25244316	1.1220357 14.683107 2.8482776 -0.24512786 1.4851665 -21.462688 0.30418193 6.988519 11.92429 2.7237406 4.6968026 -7.922341 -7.6866045 12.208942 2.3262033 -4.041221 3.5788417 -2.2117367 -25.354048 12.434037 -11.423712 -14.0017605 -12.7726555 -6.020641 -10.521659 2.136835 -0.20823233 8.564285 -1.9004673 -8.965821 0.20565294 -3.1557372 2.9204051 8.580254 17.483 2.7195694 0.66195655 9.39139 -1.511386 -1.6414033 -10.023327 4.7131424 -1.8182265 -4.5050464 -8.182813 0.6825781 2.9783435 4.1152067 -1.9970572 10.495367 13.859552 -3.329056 8.084343 3.6796036 12.177119 -3.751126 -2.7070127 1.043826 -8.205175 -3.4651072 3.419796 -6.0127854 4.100739 7.2923703 -4.615146 0.9633549 5.2431974 4.2461276 3.3174622 -5.483919 2.23351 6.581151 -10.393749 4.6585374 -0.9016394 -2.6011295 -15.593549 11.267643 1.7022926 4.735244 -6.3841157 -10.371756 -1.2405821 1.7762291 0.87418026 -2.4811063 13.004338 6.432752 10.082715 -5.6442156 -1.8089037 -3.1379592 1.8911043 1.3836303 -5.3304677 0.0337753 10.068272 0.09684012 2.0180862 -1.8030326 7.129993 2.9391606 -14.294271 -2.39042 6.4733405 -0.015216041 2.066744 0.042161055 2.8936172 9.18553 -9.812766 -2.1816468 -0.59167415 -1.8718743 16.519848 -3.852367 -3.8616576 -0.3838313 12.089503 7.102317 11.863203 0.5092824 -19.738884 -3.0815535 7.7679405 -18.20224 18.41779 12.182545 -5.388577 12.035849 3.9596353 3.6309125 -14.09594 13.618973 24.03413 2.9510214 9.871502 -0.43773985 16.195274 14.198383 -2.0136883 -3.0269494 3.4268193 7.3047543 23.752787 -8.157278 -3.3823786 19.451355 -12.58671 1.2254704 11.749102 4.187391 -18.435408 -0.6359806 -0.071911484 6.185259 17.72057 12.10856 15.154345 -7.055322 -11.865781 1.7288836 -15.12193 -3.529421 6.325863 -7.875418 26.893787 5.385997 -12.030062 -1.0175875 7.8342896 9.54466 9.409463 -6.4147897 -2.3008053 -1.7752163 16.404665 9.352208 3.2826526 2.180029 -7.176852 0.9595388 -9.74272 -1.3827912 4.273883 -4.853171 2.4921927 -4.7340717 3.16367 -3.4060266 9.705593 7.8297925 3.2759016 2.7913387 -3.9426236 6.869149 4.801067 -1.9489166 -4.090097 0.12852016 -3.9224744 -5.697802 7.5171165 13.654938 8.821955 4.00946 -0.39549458 -3.5548468 5.1072807 9.689535 4.4512367 -0.9466846 -6.325068 1.9853468 -4.451361 6.247711 -1.0951097 4.0217986 7.650728 -4.9940257 -3.6644788 -8.464193 -3.267521 6.236036 -7.3911524 -11.125701 -7.0690684 -1.225693 2.3164322 -1.3868617 0.5175658 6.542081 2.3198085 1.6907743 -2.3504047 -3.0595345 12.540774 -0.9911649 -8.998795 -6.181894 0.8951643 -5.844372 -4.6832156 -3.9799118 11.440892 -0.021766938 2.156765 -4.786702 -1.7005221 -1.6163635 7.7819653 5.7134132 -0.49838334 3.9617045 4.1691647 9.290054 0.10899285 -15.450702 -6.158811 2.221166 -4.5526953 -3.8871439 0.9634434 0.24308404 2.4740875 -4.9678617 4.356148 2.100739 6.053471 -2.616775 2.2673187 3.25391 2.8265414 -3.1011057 17.073235 13.661711 1.864367 -9.933036 3.2325294 5.416679 2.9457948 -7.3408136 -4.8507137 0.7493325 10.163824 -9.462528 -5.3584743 -6.775156 9.558483 1.097182 3.8891673 -4.4626107 17.449673 -6.6625195 3.8106213 -11.717345 -6.1785264 -1.6410571 5.8962016 6.905712	UDP-alpha-D-galactofuranose(2-) is a UDP-D-galactofuranose(2-) in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is a conjugate base of an UDP-alpha-D-galactofuranose.
46931111	-2.4162018 4.8512564 0.6176249 -0.83459187 -0.8987248 -17.924255 -0.041816924 2.236835 9.459622 5.6156955 2.311527 -4.5956726 -6.290425 4.91817 5.5193043 -4.7248273 2.1511977 -6.8616004 -18.530972 10.117919 -8.146613 -14.374783 -9.021316 -5.5745564 -5.726676 0.7939221 3.2894511 6.2023954 -1.5488564 -6.073175 -0.19107608 -4.514972 1.6128658 8.21629 11.107883 2.248218 -3.4311872 9.307819 0.91437376 1.3248359 -8.027647 4.849914 1.4860097 1.8038617 -2.5308623 -1.0026622 1.9603534 1.2050873 -4.345645 15.477875 9.624195 -1.6780916 10.868669 5.0036163 11.196018 1.4124321 -5.026666 6.2915196 -4.1974897 -1.5876118 6.171904 -5.9979644 -1.4565543 3.5491433 -7.5561833 1.9014639 5.6823215 4.595382 0.51832354 -4.4088416 3.182983 1.3201683 -8.79101 1.172722 -2.5838623 -6.8135524 -15.459721 9.410108 3.604719 5.9698405 -6.6743336 -7.436316 -3.9149663 2.6279097 4.372444 -3.8801184 2.9342732 3.8825924 7.9251113 -1.2261488 -1.3208708 1.2047818 -2.600688 5.31378 -3.2959816 -1.9960649 10.532715 -0.26443145 -2.2741256 -2.3269114 5.014008 -1.8939387 -12.802353 0.107295714 6.2515407 1.2348812 -2.2270975 -3.2230575 1.1151522 2.916227 -9.236148 4.0667048 1.3091418 -1.3836582 11.989877 -5.0936146 -0.863864 3.9996006 7.931289 8.881645 10.060458 -0.32872954 -9.620824 -7.0732813 7.5954714 -14.425237 15.436403 6.3763185 -7.9329824 6.7195086 3.356357 4.1287804 -10.789528 13.559032 16.15356 4.0288496 6.188592 -4.2253 13.128164 11.632993 -5.7228374 -1.1728934 0.67041016 3.1591687 19.297731 -6.758567 -4.9944816 12.250494 -7.333332 -0.04640831 7.2062073 0.4404414 -7.1308274 0.69725275 2.090288 3.1756413 14.68072 5.1034627 13.283994 -2.2870066 -14.901487 1.1896772 -8.055387 1.3417528 5.2176456 -5.2686815 20.268166 5.750368 -12.856691 -1.0032383 8.289751 8.820607 8.609684 -0.12409966 -1.8917949 0.5300764 12.204091 13.064207 -0.6362272 -1.8610514 -4.959929 5.05962 -9.514184 -0.23180671 0.92608225 -2.2607071 -1.0235229 -3.1130657 3.791745 1.0663552 7.1193824 5.9766383 3.4665883 6.813337 -1.5312101 2.529456 4.3763 1.2465364 0.8720581 1.1252121 -3.6899297 -6.7394996 5.6440053 12.838898 3.9285603 0.7572968 0.86323637 -0.33514258 2.2133553 8.352944 -0.66749746 -1.8912916 -5.5079064 -1.961795 -2.1331236 5.757547 -3.279875 -2.9293609 2.5485282 -5.104586 -2.5067406 -0.83436626 -5.164186 8.208448 -4.41477 -9.004298 -5.7356596 4.1813273 2.4597867 3.6417835 1.02048 5.9253206 2.2844372 0.7162194 -0.5444732 0.6255629 8.612922 -1.7026567 -10.6779175 -5.520892 -1.6973021 -2.763272 -2.1165948 -1.7707709 5.715446 0.47648135 4.5806303 -4.5946546 -3.9760025 -3.6490107 3.333772 4.9926558 -3.631932 5.010483 1.2261986 5.624339 1.6271785 -11.876355 -2.3009257 2.1138968 -3.3632727 -5.1223536 2.0102687 -1.8093953 -0.81116307 -4.120155 3.4808843 5.9541416 7.2287264 0.6761682 2.1850474 -0.49531072 2.4957597 6.566243 12.466997 7.42618 1.218656 -4.3717103 6.707179 3.859592 -3.9023814 -2.273046 0.8018571 3.3210552 11.182973 -9.64136 -1.7441281 -2.9691792 9.954987 3.3719337 8.476978 -6.4096103 15.060416 -2.2888076 2.1132317 -13.440522 -1.7747056 -3.842791 8.107095 5.3614936	2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) is an organosulfate oxoanion resulting from the removal of a proton from both the carboxy group and the sulfate group of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose arising from deprotonation of carboxy and sulfate groups; major species at pH 7.3. It is an organosulfate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-glucopyranose.
743	-0.45798618 1.5937392 -0.97944957 -1.8013673 -1.047049 -2.7594686 0.10395634 1.9398652 -0.8634601 0.8261346 0.065829135 -2.6128128 0.044763565 -0.7234365 -0.5508002 -2.0852473 1.4973645 0.08164382 -3.2699642 1.5141386 -1.2357903 -2.2255852 -0.6823597 -3.4186244 -0.51494426 1.1649424 0.92718047 2.0266256 -1.8114111 -3.0991344 -1.3811677 -1.3626362 1.3741624 3.4981418 0.8727637 2.4708643 -0.54434615 3.720817 0.55635947 3.525425 -1.9374981 0.52023613 0.31473002 -0.74832904 -4.082786 0.6401143 -0.26148474 1.0636846 -0.92533016 1.9902483 1.5935513 0.98510027 1.4310788 3.2329817 1.1772429 -0.06121142 0.24663907 -0.42414796 0.4072823 -1.2340124 0.5697938 -2.9446855 1.3028573 2.9703593 -1.4606227 0.3611489 1.1976044 0.3145687 1.6095968 -0.118478864 1.6885631 2.0345788 -1.9686852 0.38184828 -0.874387 -1.7679753 -1.5913996 0.7606907 0.5886597 1.1511185 -1.3328394 -2.7250404 -0.64870936 1.96917 1.0730948 -1.0234574 -1.1129141 2.0876265 1.8025873 -1.0759495 -0.46808034 1.6367911 1.0824349 1.712937 0.18097353 0.14734043 0.60384274 -1.0473685 -0.42514375 -0.12407101 0.7508557 -0.32980195 -2.3718512 -1.8257177 -1.940968 0.86354387 -1.4552567 -0.1985805 0.31015494 1.8389254 -0.87070894 0.49183172 -2.477239 -0.81758857 -0.6634228 -0.52458876 1.0259106 1.7745461 0.07758513 2.6159663 1.3218974 0.63724446 -1.854282 -0.95568407 0.33791605 -2.1295178 2.2814665 2.6193845 -0.7593818 0.89062846 2.3608484 -0.495273 -1.9092816 0.71899265 2.4306767 -0.0116671175 0.3181004 0.7503629 6.373684 0.7489658 -1.3093497 0.21487248 0.041508764 2.6457942 3.606558 -5.119496 -2.3153467 2.4285562 -2.0428443 1.2920395 0.828052 -0.8463505 -3.7604723 0.68350196 -0.2637208 0.84373534 3.5508223 2.9991913 4.519242 -0.82374096 -5.236548 0.70761293 -1.0987211 -1.7773104 0.7631357 -2.0658045 4.1617985 2.2922034 -2.2900765 1.3842318 1.0323642 1.4364685 1.4730241 0.7348685 -0.5061321 -0.06450297 4.7148485 2.540478 -2.4012506 -2.4581714 1.771319 -1.5755613 -2.9797137 1.5128856 2.894735 1.6627858 -2.2575536 0.3418173 0.6222704 2.2300708 3.277453 3.104967 0.64702517 -0.9607158 -1.232653 0.6461799 2.458901 2.1856472 1.4251692 -0.8503386 -3.3489609 0.11013495 0.8702059 2.884249 -1.0950875 -1.6120898 1.2461573 0.6586337 1.2777623 1.4384881 0.2355043 1.2820044 0.6252008 -2.557209 3.2728388 -1.1555904 -3.3240962 -1.8915908 3.3429868 -0.24238282 -0.88988006 2.5367181 -2.8941534 3.121313 -4.3494663 0.46590573 -0.8251678 2.8931856 -2.219503 1.1172479 0.50090617 0.42178807 -2.4821715 -1.6069059 0.013863173 0.94300795 3.004075 0.21162036 -2.0071301 -0.47655165 0.048382785 -0.00833923 -0.8885238 0.40363508 0.8745831 -2.333882 0.60704494 -0.19898222 -1.9888248 0.21455893 3.5058644 0.00927566 -1.9520086 0.5400907 -0.05651404 -0.6174123 3.314309 -1.5356768 -1.299866 -1.9362534 0.7480479 -3.2972574 -0.27490816 -0.45128894 -0.3113046 0.55525017 1.29168 -1.837486 1.5677547 -2.1267452 -1.7671143 0.76016104 2.9499571 2.3810523 0.9578432 2.279286 -1.7896295 -1.0592196 -1.1528686 -1.1168327 -2.772818 0.96519876 1.5786085 -1.3447573 1.7935803 -0.6283567 0.20081276 -0.19940542 2.7256854 0.40130812 4.2411346 -1.1988482 2.4942472 -0.834296 -0.22511461 -2.9024405 1.0299364 -0.4734542 3.4894102 2.3236833	Glutaric acid is an alpha,omega-dicarboxylic acid that is a linear five-carbon dicarboxylic acid. It has a role as a human metabolite and a Daphnia magna metabolite. It is a conjugate acid of a glutarate(1-) and a glutarate.
6151363	6.151383 5.9443207 -0.70836955 -5.2581706 -7.0433893 -4.5643396 -7.6242323 0.62379616 -4.836242 7.292254 14.609349 -6.7836194 7.0994678 9.865217 4.274933 -6.1657085 10.202276 -0.08905637 -10.813653 3.288501 0.11988409 -7.1193647 -3.652464 -5.2936325 -7.8129125 0.25829035 6.3338714 15.916761 -3.0212245 -8.490568 -1.489551 1.3223207 -1.7700993 4.6420383 12.472484 5.533719 3.3850641 0.31488284 1.33541 0.9866871 2.5880456 0.23393224 4.2004676 -5.767483 -0.4867793 3.147118 0.72016263 -3.2148073 -0.34326446 -1.9654769 7.593013 -0.5994782 0.29019257 3.4079578 -0.72592765 2.841206 -3.6873515 1.6734145 0.6511232 -1.74681 4.6539316 -0.076254115 -3.5205328 6.9096513 -3.3125432 2.723927 2.8182788 4.4160852 3.6018517 -7.2288637 5.982802 0.28462526 -9.79779 -2.6358554 -1.8178724 -2.7745354 -7.423108 8.332678 6.9076633 7.043907 -3.1832516 -2.0931373 -0.015515953 9.012851 0.5636973 -1.9899071 -5.624873 -5.976169 7.698061 -4.344113 0.17146485 -0.18111546 3.8005617 2.4329002 -1.6522334 2.9061277 1.005398 0.21671732 -4.489173 0.08237299 3.9654024 -8.945665 -5.2057023 -1.1733961 -0.39499423 4.5272036 -2.2843099 -4.2394 2.427485 2.6876853 -3.9156723 2.9780033 -9.035951 -7.786115 2.1991765 -4.255844 -3.1768453 4.1202617 3.9213545 9.960692 6.07256 -1.1969788 6.6799707 -0.91543233 6.6446414 -11.928977 8.451751 3.341025 -2.348312 6.406393 1.831198 -1.9997358 -9.592324 2.0302985 6.403967 -0.039858185 0.6904571 -1.1446636 11.462097 10.342999 -1.7247235 0.03257192 0.15410274 5.243838 4.1197176 -13.858193 -7.2783136 4.8638783 -3.3133583 -4.6168575 -5.245769 -1.810152 -10.526394 3.5568538 5.3415937 -5.4223065 -2.1084752 5.067137 7.7357554 -6.072511 -4.864304 7.6218095 0.13043039 -4.432432 1.9688121 2.2780285 2.2524981 8.616602 -4.5563726 -2.1219149 -0.21621117 10.068882 -1.0795816 3.7365253 -4.259755 -0.17574957 4.2378287 4.2873607 -0.9487936 0.8676914 1.4502448 -1.0285951 -8.647744 -2.1819913 0.152771 -1.495434 -9.792983 3.1566954 -2.158122 -0.489702 5.4673424 6.165584 5.2975864 -4.137595 5.6195602 4.1193743 9.348416 -5.060895 4.50846 3.3373177 3.5705872 1.1499265 1.4245373 3.846104 -2.096966 0.079377085 3.9231722 -5.1514015 6.191521 -2.0377018 -0.7854961 5.063197 4.4736733 -2.7373292 5.6520305 -3.4490664 2.8922863 -3.7485805 0.8483174 1.9409726 2.9726899 2.807423 -6.644948 0.72916955 -3.7913141 2.3783355 1.3284373 -0.08494434 1.4084213 3.3241222 0.45889774 4.480844 2.390467 -5.8094544 1.0015962 -3.4727948 -1.8124646 -5.7207904 -3.6987524 -8.9802685 -3.8618817 -0.41779816 -2.8394978 -2.4532678 -3.0783875 3.3459063 -2.0172658 3.7360823 -3.9237692 2.9509606 1.7836665 3.3415701 0.671779 0.516893 -0.32499802 -1.5609386 6.048657 -0.5236325 -0.11738985 -4.4577823 -2.121973 -4.0683365 -7.2365856 -0.5587361 -6.1640415 4.670371 6.803287 2.240859 3.6591897 -1.6087813 -1.5960715 -3.1304548 1.038529 6.832471 -3.8293285 1.9202106 0.92516285 7.5959373 1.7423601 -2.8676205 -12.365102 6.617716 -3.8605602 1.2077693 1.2241484 0.4928702 -2.7900987 1.7411673 6.2168193 6.3770328 2.6998777 2.4491496 3.811236 2.0270991 -3.2556844 -4.8500614 -0.00319615 2.1285784 2.0453289 3.7371285	All-trans-4-oxoretinal is a retinoid that is all-trans-retinal carrying an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a mouse metabolite. It is an enal, a retinoid and an enone. It derives from an all-trans-retinal.
7344	0.63974434 2.3890376 0.39253137 -1.8447218 -1.668041 -2.231215 -1.2712305 0.11038741 -0.63695145 0.6359731 2.6108625 -2.1515033 0.94164217 0.3994849 -0.736737 -0.5408588 0.07295523 -0.31635404 -3.5703726 1.6131735 -1.574259 -1.2320746 -0.25055313 -1.8438607 -2.12573 -1.110271 0.16469234 2.306091 -1.3435555 -2.0784369 0.82988167 -1.5562752 -1.6259694 2.2125645 2.4129891 1.1787465 -0.664219 1.7285008 0.1489195 1.2369865 -0.6553567 1.1445236 -0.7697551 -1.494311 -1.5953975 -0.9881012 0.12257323 0.76030284 0.11820151 2.1678498 2.5944436 0.32398498 0.06388113 1.1684163 1.4893278 -0.5082864 1.2290798 -0.24661115 -0.64115375 -0.44084847 -0.9849687 -2.5828457 0.80763686 3.886343 -0.43299723 1.1943412 1.5730606 0.17637283 0.68979305 1.0241864 -0.6381287 1.0371466 -2.4462867 0.30670273 -1.0945659 -0.19486822 -2.275371 1.9017124 0.15118754 2.1100204 -2.0295355 0.047366515 -0.23642637 1.7548376 0.7797351 -1.6403593 0.43773425 1.0320071 3.8594432 -0.9275469 -0.81419677 0.0968032 -0.3284446 1.4206668 0.0738255 1.5622898 1.2702078 0.40224913 0.32093024 0.24439222 0.7844161 -0.53637886 -0.828136 -0.79161686 -1.1151512 -0.50030094 -0.6305223 -0.53943324 -1.4366864 1.9367164 -0.3879065 -1.8708898 -2.4139996 -0.0068501905 0.37953556 0.10473555 -0.65102404 1.5659163 1.0719435 0.5662194 0.8791369 0.48754796 -1.3513193 -0.5159548 0.75964844 -2.3400521 3.1123157 2.4947064 0.7073095 1.2473365 2.7156966 0.18131839 -2.9453492 2.2309685 1.9039825 0.40878326 -0.32889053 1.1979702 3.2986436 0.85940313 -1.2665831 0.26296854 -1.9197696 0.5454166 2.8750217 -4.1810856 -0.8984392 1.537851 -0.85268086 0.9689516 -0.28659138 0.19877774 -3.023767 1.5392324 0.28263575 0.16491772 1.5336065 2.2125418 2.9130251 -1.4728973 -2.9734967 0.3226051 -0.89793426 -1.7891988 0.2499728 -0.9053601 4.065039 2.2023327 -2.5250316 0.8289324 0.7037096 3.1877995 0.11163678 1.3415899 -1.038025 -0.9610516 3.4297433 3.2322915 -2.139299 -3.016493 0.5602539 0.17006063 -2.1732814 1.121474 1.0435661 0.2739296 -1.3322589 1.2002442 0.6168423 1.3383132 0.9183557 2.885272 0.6334346 -1.2897518 1.0367168 -0.7396254 1.74385 0.74606836 0.19038232 0.6225518 -1.1574153 0.061352775 0.5503648 2.2195456 -0.4149081 -0.20712982 0.79687756 0.6392037 1.2432275 1.5606186 0.39502516 -1.3692379 0.5322199 -0.6213228 0.13784257 1.912602 -1.3501844 -0.47469294 2.1004694 0.5782907 -0.47506714 0.84236 -1.2785268 1.2162337 -4.3141603 0.5871653 -1.1344359 1.6336017 -1.3552512 1.1228795 1.7520995 1.7275056 -1.0672824 -1.9710327 1.2163329 0.6513212 1.7412481 -0.46179584 -1.2304645 -1.0212862 -0.13840245 1.111426 1.561264 -0.34742627 0.997409 -0.7776837 -0.22811884 -0.49200273 -1.4129734 0.14823094 1.5803101 0.5084075 -0.08588782 -0.22126837 -0.12595569 -0.5159235 0.4016513 -0.71913064 0.1839375 0.7468511 0.53987396 -0.42011845 -1.7056036 -1.0863885 0.92400956 0.628044 0.34833884 -0.05770126 1.6752617 -0.7381207 0.7663023 -1.4425355 0.4521421 0.67569405 2.47918 0.47601902 0.018562958 -0.86163855 1.1464498 -0.5155068 -1.6773101 -0.03534753 -0.8852059 1.9218568 2.4781876 0.7173604 0.6699599 -0.9965554 1.0352591 0.63858664 2.71168 0.48712924 2.8325827 -2.405185 0.025618896 -3.2198129 -1.0291307 -0.113051966 0.21138988 1.5482142	Ethyl 2-hydroxypropanoate is the ethyl ester obtained of 2-hydroxypropanoic acid. It has a role as a metabolite. It is a secondary alcohol, a lactate ester and an ethyl ester. It derives from a 2-hydroxypropanoic acid.
170780	-0.4909134 6.8934507 -3.603147 -1.3483126 -0.36165723 -8.007441 -7.1447806 0.25915843 -0.7244002 2.7340734 3.023596 -3.8832972 -0.1077659 11.983971 4.9484863 -2.5079563 5.893081 0.22796828 -10.57739 7.466545 -5.0371404 -4.656615 -3.6785986 -5.184748 -3.4718099 -0.7870537 -1.9343286 8.13617 -0.73942804 -5.237932 -1.3264989 -2.0497894 3.9089384 4.431578 5.0695753 2.3123493 0.29678485 4.7095675 0.3944492 -0.41268262 -2.0391264 4.670324 2.7463365 -3.3918128 0.78172183 -4.7965655 5.9154634 -3.66207 -0.2527488 3.612686 6.956638 -3.9666433 4.025857 2.8654642 0.9067178 -0.42177767 -3.5791926 -4.286679 -5.2185926 0.78015196 -0.6655101 -0.5214857 -3.9133005 4.0969634 -3.1459615 2.206897 -2.1977644 3.8843212 -0.37257206 0.053831026 -1.6506681 4.3957176 -4.01153 -1.0286045 -0.589754 -3.1434174 -9.129765 9.327617 5.13114 9.9812765 -0.9584402 -4.2051916 0.97442585 3.4267874 -1.0405365 -3.1471996 1.1027668 -4.1805654 8.0740595 -3.4949315 -2.332235 -3.6174738 0.7484733 2.078687 -0.7298291 1.8539248 -0.5535622 -0.5757555 -4.678811 -2.2270846 -1.1668583 -6.472963 -7.3873963 -2.299857 7.345517 1.8719206 2.1014779 -8.533468 -1.6214087 4.1744995 -1.9630778 -2.9897602 -4.080638 -1.0297589 9.350799 -4.93689 4.6600313 0.60692257 3.845928 6.4530897 3.3847337 -1.1448205 -6.516192 -2.0388458 9.167222 -10.960798 9.951017 3.8396335 -1.3816392 4.064258 6.4713793 0.16155672 -9.996483 5.572228 10.9117565 5.165387 -0.8832918 -4.509487 3.8045104 10.316572 -3.634694 0.25156552 -0.10473928 3.984248 9.388193 -3.3153915 -2.561837 4.016844 -6.4415903 2.8637729 7.21557 -1.6959317 -13.40488 2.54161 -1.2606859 -0.8882475 6.379193 0.74829787 3.6760557 -9.549484 -5.0939975 1.6623403 -3.4540799 -2.945578 2.8245547 -5.104728 12.491986 5.4765086 -6.7664247 -1.3414394 -0.1979632 1.4371032 5.5260153 0.7596662 2.5420904 -2.8014352 2.9610627 2.90248 -2.6892035 0.95844316 5.779996 -0.4465623 -6.5543604 -3.4751031 4.1160975 -4.2700043 -9.783811 3.3636413 -0.2776771 0.31421128 9.156887 0.086635806 0.6149281 -1.9983977 -3.5913248 -1.5473678 6.572094 -1.521071 0.48279583 0.13668275 1.8899853 -8.354784 3.2580662 5.6343694 2.4255977 4.163852 1.9410973 -1.4263737 5.642717 4.1456456 -1.200041 5.820699 0.6697757 -1.406531 5.1178384 3.7529886 -2.4334219 2.440553 -1.1328034 -1.923531 3.7723289 -9.035553 -3.644806 -2.3593254 -6.556646 -2.2492387 3.024039 -2.801929 3.1020045 -3.3805377 3.4831116 6.5926685 4.1436224 -1.556554 -1.8094397 -0.24183056 -0.9124244 1.3409201 -1.2549303 -1.2925805 0.63543284 -7.2960944 -6.2677 0.79902804 -1.6932479 -3.6453133 5.1526303 0.6132593 -3.591878 -1.411916 3.9941473 4.3814096 3.5492454 0.31209365 -0.65879166 3.1363509 3.7329373 -6.2890315 0.92576766 -5.162724 -3.8268087 -2.2520921 -8.4194 1.8826139 -7.4246826 -1.3345448 -2.3035734 0.87711585 2.6736777 2.5049503 1.6705285 -2.5043964 2.0096915 10.047614 9.167881 -4.4072623 3.5644329 3.837105 -0.58865947 -2.6305795 -9.145903 -7.2105813 -4.5292153 7.6835146 3.4900465 -5.9751043 0.36625776 -1.5708373 6.571602 -0.40357563 1.5176983 0.63519174 10.064952 -3.4280787 2.4616127 -5.4630775 2.0362027 -1.8062062 1.2803885 5.723232	Alstonine(1+) is an organic cation resulting from the protonation of the carbonilide moiety of alstonine. The major microspecies at pH 7.3. It is a conjugate acid of an alstonine.
9815282	-2.038106 3.538639 -1.6047406 0.001420083 1.2825575 -4.5546265 -3.2553015 1.5604751 -2.1455588 0.87611675 3.3911176 -2.711558 2.31606 5.814519 3.625865 -0.5413978 3.3764408 1.7893349 -6.4423327 3.439426 -2.297453 -1.7745878 0.17024663 -3.0220475 -0.65552115 -1.4869349 0.10183119 4.852047 -2.0784311 -1.8122231 -1.820205 -0.9472872 2.0415773 0.85228693 2.2178042 3.5430732 2.4216542 1.3894498 -0.28083375 0.70648634 -0.23184547 -0.32597554 0.09150189 -2.1039453 -0.38140336 -0.29285374 5.1830225 -1.7592151 0.2595362 1.9988258 3.4833863 0.26815093 2.21104 1.200972 -1.6051856 -1.1473842 -3.7069542 -3.4737046 -2.7280264 -0.43935084 -1.9090619 0.5796037 -0.3242535 0.5615201 -1.8534292 1.7433679 -1.5580094 1.0811832 0.028349236 -0.37048817 1.0075289 1.7139285 -0.5548852 -0.17469001 -1.2483128 -0.8261486 -4.0677085 3.5274498 3.827622 5.7486033 1.7285087 -1.2108202 0.948341 0.73745894 -2.055679 -0.6337724 0.78732395 -2.359584 2.8173852 -1.6074737 -1.1632895 -1.6177762 -0.05352436 0.530131 0.36864626 0.81709635 -0.31321353 -0.104685545 -4.6723394 -0.8232775 -1.1601684 -2.7765522 -3.9219673 -1.7491069 2.7340915 -0.069663584 1.1130239 -3.1297314 1.170672 -0.38408366 -1.2174248 -3.2772043 -2.4676168 -1.3134788 3.878066 -2.9188612 2.520057 0.63413715 1.1963117 4.487384 1.9315803 -0.2079667 -3.2175272 -0.80362236 4.605062 -4.4356403 3.1417725 2.529243 -0.48531085 1.4023832 3.3267365 -0.5656824 -4.677674 0.45991254 4.2683735 2.564395 -1.0888512 -5.30928 1.6451768 5.8230004 -1.7346619 -0.45670304 0.06576045 3.3840091 5.941568 -2.9856436 -0.43913478 0.6619233 -3.962478 1.1625652 4.737639 -1.1322054 -8.859141 0.28659958 -0.8455013 -0.16002 2.744051 -0.69203126 0.7034973 -4.6899557 -0.8398229 2.7198603 -0.5582802 -2.563987 4.078922 -2.5977552 4.3095603 1.9416063 -0.715636 -2.6488974 -2.0426931 0.7561492 3.0995305 -1.9696485 1.630153 -0.9957737 0.8519026 -0.55190176 -1.5548856 0.0046185898 5.1812334 -1.7837218 -3.2921371 -1.9331737 2.9689329 -2.7150788 -4.3013315 1.5892048 -1.1098926 -0.3108354 5.1671376 -0.11123014 0.51074815 -0.43773553 -3.7870395 0.9921543 2.728762 -1.7786647 -0.99444586 -1.090216 1.3073553 -6.333393 2.0023525 0.41344523 -0.096341476 1.6474811 0.6437267 -1.0958282 4.300069 2.2523513 -1.140743 5.152043 0.93725526 -1.0073223 3.42616 -0.9060786 -0.3158805 1.5038494 -1.3923397 -2.7284575 0.5409276 -3.1055543 -2.695693 -1.4865572 -3.4134555 0.07280698 2.4572048 -2.3804238 1.8166685 -2.5630379 0.74445266 3.7744157 1.9590878 -0.5214512 -1.3279643 -1.2939512 -1.3822682 -0.5104333 0.30649784 -0.81413513 0.33755443 -3.669537 -2.0139701 -0.7914549 1.0453141 -1.1101313 0.40662014 1.3170586 -0.9854541 3.3150685 1.1634183 3.7244031 1.3747828 -0.1296355 -3.1737096 -0.9751719 2.3294022 -5.1226954 1.3750598 -2.4146771 -0.2189601 -2.4691777 -3.9672413 -0.057796225 -5.1562862 0.27099502 1.3960196 0.90049624 1.1823727 2.3578491 1.6856166 -1.195644 -0.1546354 6.0118785 4.288866 -1.7388685 4.0575347 3.196685 0.73681295 -1.7917031 -4.780282 -3.899744 -4.542492 3.903027 2.43492 -3.8249934 2.033944 -0.019944236 3.7532775 0.036280096 0.5338603 1.079174 3.7679455 -0.7960135 0.9474855 0.002337052 0.5389999 -0.12311327 1.7927235 1.3493018	4-hydroxyindole-3-carbaldehyde is a heteroarenecarbaldehyde that is 4-hydroxyindole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a plant metabolite. It is a member of hydroxyindoles and a heteroarenecarbaldehyde.
46878502	0.008175626 15.662319 0.932412 -8.908676 -4.1307635 -17.157135 -7.3877625 9.35515 -0.40275317 2.5482707 12.940326 -15.645067 -1.864066 12.419011 -0.17546551 -6.311004 -0.8755781 0.37445316 -20.494762 8.163157 -17.288492 -12.0003195 -7.2554975 -12.451969 -7.6817374 3.6715786 2.6378384 10.837091 -6.100403 -13.992758 -2.4534345 -8.273129 2.0757003 11.33568 9.069241 9.945347 0.5372119 7.96504 -4.378095 7.865798 -5.6428995 -1.0674363 -2.4416013 -8.21763 -9.126317 2.6889873 7.903479 0.9103831 -3.201698 5.560876 17.03658 0.6924119 5.6357026 10.024628 6.6923194 -3.7319038 3.5745246 -4.7594976 -8.127518 -3.306967 -2.2341046 -6.0691195 5.3863754 6.3240933 -4.771592 3.0650914 7.331182 2.873599 0.72990644 1.8542882 4.621271 7.530225 -10.158283 -1.1846688 -9.512241 -1.2275673 -10.255679 7.1429777 7.6805406 11.4738455 -5.616314 -13.118454 0.8015371 3.5140908 1.1421676 -5.207816 5.278797 10.481797 12.7237 -4.0717673 -4.8591003 -6.256218 -0.359219 1.3352005 -2.5877383 8.577606 4.987737 -0.9570482 -5.730452 3.9072933 3.6012206 -1.6057687 -11.660772 -7.471397 0.8163385 -6.5605006 -1.9568096 -0.20937599 0.29931188 8.156039 -9.307699 -9.96309 -9.873222 -1.232341 13.323134 -2.665607 1.2327058 0.8870456 8.2864 11.036538 11.426201 -1.9204824 -18.32188 -2.6777923 8.737969 -11.276848 17.023844 17.681093 -1.4609301 5.77109 12.812312 1.6167307 -15.927786 6.455056 18.392128 1.9518576 1.372894 -4.4222755 18.730873 6.304272 -2.8544497 -5.6468844 -0.76330006 12.595142 19.68604 -13.840301 -1.191882 11.423945 -8.56269 0.025991403 9.815943 0.28954518 -23.836231 0.6321938 -0.5265956 0.15998009 13.667367 7.7648177 8.344256 -8.8551 -8.977961 2.2332742 -11.19744 -10.411639 9.413859 -12.683484 18.997173 4.1166105 -7.64023 2.5734828 0.8345681 6.5253377 8.691886 -5.9674373 0.34714144 -4.9469666 16.882277 9.255068 -3.3710694 -8.741695 5.8497815 -2.4776146 -9.795968 2.04851 7.455687 -2.7334058 -4.605969 7.2354007 4.7525473 3.654778 13.747832 10.186109 0.9988248 -4.7406073 -8.310777 0.9399916 4.359305 0.37093723 -4.4865904 -5.269056 -4.840121 -6.998649 5.5332727 9.16373 3.6230164 3.1226416 2.4870446 -1.1892935 11.352361 6.340102 3.1966026 3.8975582 1.3748093 5.862665 4.8775597 4.3690643 -5.750321 5.6232767 5.3769107 -1.6492243 -0.28225255 -10.425821 -8.820931 0.9926828 -16.357721 -3.4538388 4.5279093 -4.1720066 -4.9764967 -1.1882519 -0.2293188 11.114521 -3.6787016 -3.7486427 3.1720138 -4.761286 7.269307 -0.76899636 0.709646 -0.8519019 5.754486 -7.597017 -5.23812 -5.3595953 10.693149 -3.2439191 2.5806882 2.2891815 -4.0652666 3.935607 12.047011 6.532483 5.5284624 6.522018 -6.194501 -0.05558993 7.4996347 -8.736025 0.82009935 -4.951212 5.903338 -7.907665 -4.540623 4.098434 -3.180267 3.1101267 0.46410134 0.7256404 7.3923597 -3.9400313 4.012008 0.98633355 2.4409199 8.307727 20.30403 4.819167 6.137495 -3.1341124 -1.5013102 -0.9200302 -5.7372355 -6.6095037 -6.1159425 5.583783 14.620163 -3.220144 -0.27069038 -0.9697835 8.514653 -0.5275587 10.962768 1.4815688 15.361839 -14.024203 1.3912289 -10.069319 -4.8729405 2.8058956 7.2430196 6.4172163	Oxidised coenzyme F420-(gamma-Glu)n polyanion is a polyanionic polymer derived from oxidised coenzyme F420-(gamma-Glu)n. Major microspecies at pH 7.3 It has a role as a coenzyme. It is a dialkyl phosphate anion, a carboxylic acid anion and a polyanionic polymer. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-).
25245416	10.583768 16.156107 5.805324 -2.334301 0.47190368 -20.48687 1.2269411 11.16999 8.7766695 7.131151 11.4844 -4.982936 -8.565667 7.911627 1.320542 -7.3865 1.2442834 -1.9918861 -16.93996 10.612385 -16.56851 -14.444304 -14.945925 -3.5413196 -14.563846 2.800278 0.38121325 6.263458 -4.3585653 -5.0998216 -4.376545 -2.2861333 0.5699448 6.174281 16.359102 2.6161315 3.2681022 10.253606 -3.3971376 0.008476257 -13.852721 1.9827027 -5.045462 -7.2044215 -7.3617826 6.460953 6.440953 -1.9960899 -6.3187413 1.2439578 20.068678 -5.99631 12.654174 4.19267 16.580954 -4.301674 -1.2803035 -0.9473925 -14.822712 -5.8769517 9.272862 -7.3793864 1.83115 8.2399 2.406571 4.435584 5.116505 1.5425107 5.4302187 -6.541813 0.63472366 5.728871 -14.143678 2.980975 -0.9943242 -0.5963487 -18.666668 5.029554 2.3492389 1.9085788 -3.9485047 -12.297342 -4.4251795 -5.442464 -1.5363071 -0.76584834 14.609134 8.49711 9.248558 0.47222543 -2.6196756 -0.09085944 1.2220998 -3.0945768 -10.077687 2.2052674 18.867401 -2.8452387 7.236017 -1.0758922 12.65723 5.680789 -10.383379 -4.2272973 -4.5513244 -5.1052775 0.13861677 -5.4726706 9.828323 8.562428 -14.44474 -2.6780279 0.059077643 3.5551689 16.655643 2.3927116 -2.40074 -6.5945644 11.610388 2.947856 16.137653 -1.390996 -24.531641 0.82921576 5.403238 -15.26443 15.345116 11.924632 -2.191093 10.187189 4.758911 2.8939219 -10.455157 11.263205 16.22644 4.8980236 17.007912 -4.953426 13.172478 8.687137 1.2662296 -0.6706955 -2.5157099 6.678049 17.807161 -9.786894 1.7043605 19.208752 -8.135497 2.178914 11.994989 6.014803 -14.751912 -8.955641 2.280208 7.123657 15.524843 12.856248 13.142761 -1.9177305 -8.702628 7.9877896 -13.597458 -1.718018 4.8131175 -10.085244 17.201555 2.8561366 -19.186758 -0.15463004 12.380557 14.629798 7.1026487 -5.2408986 -1.7305871 -4.452653 13.325192 7.9653854 14.255159 -1.8730898 -7.210805 5.8355274 -7.5799427 -5.2237124 -1.5934457 -4.8462234 4.6202927 -3.6986248 4.732956 -0.6526413 3.4835534 13.538696 5.157652 2.840668 -9.068871 0.9056851 5.6306753 -1.5746746 -10.873217 -0.92124104 -11.422375 -6.2444305 10.577555 14.686162 8.932208 7.427161 0.3574053 5.7199025 11.200797 15.932766 -0.9737983 -3.7702794 -7.0748577 0.73216945 -7.1372004 -0.42465815 1.0778481 3.9536128 13.19128 0.9368798 -7.6156545 -8.103745 -2.9650288 7.28474 -3.2947989 -14.708073 -1.0156995 -1.5878295 -0.33586657 -2.1276379 -2.8672903 9.886155 0.6536826 1.5606905 0.52472734 -2.9517717 14.314046 -9.325375 -2.8290296 -3.0243354 4.365775 1.7203901 0.41504356 -6.7994967 14.817568 -0.30991337 -2.5101326 1.3764876 5.164021 -3.652384 2.935711 -1.3960079 0.68904823 1.0756415 2.9549127 7.1010876 -2.7252543 -13.024428 -1.3543682 2.5418544 -1.1624333 -0.17236832 5.1215363 -3.520935 7.935932 -4.539849 -1.7599078 0.1772442 4.7715116 -3.796701 1.0126406 8.77405 10.538942 -10.043027 15.793664 8.117384 2.492588 -17.866228 1.9933537 7.3495893 11.609185 -11.208356 -10.469268 -1.7530388 7.060471 -11.025082 2.3900986 -9.064227 -0.052096605 -2.1751242 7.8744493 -0.5176382 7.8176484 -4.71714 3.8356392 -6.857806 -9.870494 5.605279 7.5057616 6.2314095	1D-myo-inositol 1,2,4,5,6-pentakisphosphate(10-) is decaanion of 1D-myo-inositol 1,2,4,5,6-pentakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 1,2,4,5,6-pentakisphosphate.
136093829	4.626992 12.02529 -0.65304035 0.98881054 1.2298071 -12.233138 -0.43701175 9.424863 9.233493 3.1269274 6.360405 -7.4285674 -2.393615 12.021436 1.3105383 -3.6384814 3.2146585 0.8153137 -18.247768 7.492072 -9.549685 -9.766729 -9.932636 -4.741418 -9.202986 -0.22408396 -1.3852295 8.152564 -2.0706606 -6.3855834 -1.7390745 -0.993642 4.31344 8.075521 12.352788 3.8139458 1.347751 5.9721236 -1.7350181 -3.1470642 -4.2273664 2.9308102 -1.2097181 -5.4515142 -6.0587163 2.4414563 4.6787105 0.47803253 0.40323454 0.14388888 10.939779 -5.309555 5.173475 5.8080316 6.288889 -5.5680976 -1.7339554 -4.9809093 -8.968821 -4.111839 1.9528972 -0.507843 2.4320784 6.072269 -2.5565615 0.33498913 1.6397104 5.0193725 3.1546686 -2.0262656 1.6160296 3.4310951 -9.926332 0.21340668 -0.89236313 -0.9193121 -10.327132 7.97014 5.5139585 4.307647 -2.9530172 -9.891697 1.214672 2.2162893 -3.8795264 -1.191587 9.045903 4.1827555 6.40321 -5.868245 -2.724206 -0.4201342 2.055435 -0.5534718 -6.85722 3.0908742 7.998985 -2.8680995 2.6134748 -1.1432396 3.475732 1.3964733 -10.367924 -1.6279505 3.902557 -1.6846979 3.8221118 -2.7405872 2.1447365 8.181677 -8.704089 -3.4026098 -1.0529355 -1.7011138 14.385656 -1.7805749 0.24739575 -2.9410977 9.728561 6.056798 10.236868 -1.7064904 -19.13767 -2.1056376 7.6108947 -10.362693 15.203564 6.7026505 -0.604405 9.79212 5.4192305 1.7050046 -13.357386 8.832912 17.163786 1.8210292 10.195347 -0.31063342 10.375034 11.831843 2.1348505 -4.4749174 0.15758915 8.480955 14.207697 -2.1129532 -2.0194259 15.37308 -9.727198 0.95875996 8.324346 4.8657064 -18.93919 -3.762068 -0.8487549 1.9539363 13.094238 8.061122 6.9443808 -6.269516 -5.3273005 1.1646479 -14.648306 -3.4194894 3.1584623 -10.11532 15.467005 4.7916217 -9.221766 -2.5757034 3.7513156 3.2951918 7.769595 -6.849355 0.40479988 -3.133699 10.064055 3.9821844 8.626305 4.12331 -2.8735015 0.085978255 -2.9298098 -2.6119251 5.182519 -5.498729 0.6582963 -1.6126112 3.0723374 -4.144441 8.832596 6.6288137 0.7853638 -0.7951843 -7.2557397 4.349104 2.3267143 -4.957505 -5.687764 -0.683163 -2.7178497 -6.9210157 7.0146437 8.495438 6.3683662 6.058274 1.3078514 -4.0282755 7.4879503 7.048922 2.3406072 3.5444114 -1.7294437 5.5019503 0.5899347 3.712352 3.2262492 4.8790007 2.6363814 -1.9190739 -3.147509 -12.191675 -4.3984113 1.9468695 -6.9123974 -9.028545 -1.2978765 -7.014325 2.1044858 -5.185094 -1.8320298 5.8512673 0.83888686 1.1916848 -2.2913356 -1.1363467 9.281576 -3.1418679 0.82273024 -2.8100314 3.3115065 -7.170817 -3.9393594 -3.0082488 6.256647 -1.135686 3.4298398 -0.59398276 1.7939018 -0.24573708 6.5822144 1.8610225 2.5824547 2.2636006 -0.029571272 6.3126907 0.53302974 -12.285622 -2.15339 -1.7797459 -1.5915691 -3.045926 -3.1553528 1.5848328 -0.75061226 -2.219693 0.36414886 0.611928 2.8415723 -0.82553434 2.4905994 4.928655 4.986081 -2.844409 11.684179 4.244292 5.049234 -8.144995 0.625729 0.8239064 2.5714283 -8.013861 -5.6403427 0.6611943 4.263991 -8.761324 -2.0360153 -3.8616772 3.3790731 -2.9298995 2.2400641 -2.392976 10.508825 -4.979785 1.8532717 -5.7990255 -4.1198177 2.7495792 1.9871536 4.229355	8-oxo-dGDP(3-) is an organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 8-oxo-dGDP; major species at pH 7.3. It is a conjugate base of an 8-oxo-dGDP.
54718175	-0.26977688 2.0728118 -1.8516495 -2.6960769 -1.0794926 -4.077361 -2.354109 2.2009249 0.10580608 0.7316897 3.408818 -5.122234 0.7968666 5.0123954 2.7677999 -0.8870985 2.6935036 -1.0007554 -5.903646 2.6129782 -1.4919778 -4.751384 0.5377756 -3.6979005 0.5801799 -0.19271535 0.32741645 3.1584625 -1.8463359 -2.971384 -0.42629904 -0.9420763 2.1098323 3.3119981 0.22812629 4.17075 0.08495149 1.917807 0.38731188 0.9939961 -1.3936706 1.2842948 0.2552749 -4.3058867 0.7551981 0.7088299 3.5530107 -1.2707834 0.4093768 3.5105197 3.2426834 -0.78545547 0.81278676 3.1012714 -0.06433028 0.46514052 -3.2268295 -2.6842096 -0.87996376 -0.22346443 -1.1233681 -1.8686241 -0.82469887 -0.5299138 -1.7196755 0.42445827 1.2581455 2.3043423 -1.2705235 1.816311 3.1271205 0.39185768 -1.4759723 -1.5716913 -2.252406 -2.5615764 -3.963662 3.165298 5.084324 3.8440452 0.9180669 -3.141968 -0.24315293 0.6528134 0.8033129 -1.0333216 -1.0895886 0.21154132 3.7146206 -1.8189219 -1.3890038 -1.3871506 -0.5567626 0.17657402 0.43393046 1.422917 1.6265762 0.19728395 -3.5158994 0.61411804 0.051294997 -5.1727448 -4.3278313 -1.1900092 1.6620755 -0.6659357 -0.6873735 -2.0725722 0.98057234 -0.43275225 -1.5559633 -0.33936697 -0.9592274 -1.1860483 3.3542788 -1.8933363 1.792601 -0.016261175 0.8598758 4.0851927 2.4310408 -0.3581751 -2.3028994 -2.347203 3.2528243 -3.0583024 3.155523 2.9571197 -1.2269223 0.62599653 2.0231326 1.131422 -5.416986 0.05350752 5.029899 3.216339 0.20130849 -1.8157395 4.978344 4.52031 -1.6860819 -1.261345 -3.495182 1.7245845 5.611726 -5.413655 -1.7194785 1.3538121 -2.5188355 0.7932211 3.1894245 -1.3518834 -7.560821 0.7613042 -0.67190117 0.69706684 4.217596 0.98165107 -0.13979928 -3.5289605 -2.094397 -0.5475553 -1.173531 -0.98518586 4.1458735 -2.9953542 4.9446764 2.410269 -2.125565 -1.6368666 0.10265476 0.8755257 4.135322 -1.465065 0.27898264 -0.65834534 3.8248825 2.918517 -0.56968904 1.0039736 2.7327325 -1.419596 -4.860454 -1.1232209 0.8701455 -0.94270736 -3.7853358 1.818919 -0.43590543 1.5151757 2.7846103 0.61762875 0.41767794 0.6860042 -4.071876 -1.2814994 1.7451472 -2.192862 -0.6502771 -1.4775914 -0.65839624 -3.3071764 0.40437126 2.2632375 -1.77358 -0.41259363 1.0362397 -1.841267 3.125145 2.4843037 -0.74051404 3.4478962 0.2552135 0.03409467 3.2088428 -0.7497264 -1.1398082 1.9233835 1.3253522 -1.4706583 0.20306426 -1.9738661 -4.475701 0.3986375 -3.7034292 -0.3740337 3.2277052 -0.83077073 0.14851592 -3.2780879 2.160069 5.623557 0.5032552 -1.6343981 -1.6159896 -0.7308748 -1.7602365 0.46681112 0.72309136 -1.0449058 0.9339251 -2.3694923 -2.6107273 0.5448134 0.595083 -2.6556265 1.9532411 1.0241677 -1.4817433 0.6200188 1.1376994 3.1136954 1.1832839 0.34930182 -2.0904992 -0.8825425 1.9431007 -1.9039555 1.2975068 -3.7684636 0.33644632 -2.986235 -2.167535 1.8918397 -4.468315 0.33043146 0.4751321 0.40249932 -0.59941286 1.1574558 1.3197753 -0.12483227 1.3910446 5.9917393 3.7846627 -1.9123185 2.103695 2.5252593 0.2910201 -0.656546 -3.7432926 -2.1309004 -1.1524421 2.885842 2.91731 -3.1160297 1.5278993 0.55238867 2.6890068 0.75468147 1.649052 -0.12076129 2.7983916 -2.3068228 0.42607936 -3.687525 1.3546779 -0.4539649 1.5878718 2.356819	O-orsellinate is a dihydroxybenzoate that is the conjugate base of o-orsellinic acid. It is a conjugate base of an o-orsellinic acid.
25201920	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	Alpha-D-Galp-(1->3)-alpha-D-GalpNAc is an alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has alpha-configuration. It is an alpha-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.
27210083	-0.08057231 5.139863 -4.4483166 -3.429155 0.9679801 -2.3479497 -5.929354 1.5631392 -5.206184 2.969574 4.313425 -4.937964 1.865838 5.2207046 1.8537673 -2.3730712 0.59989643 -0.14793444 -6.9704256 3.3328063 -2.9880278 -1.7009656 -0.11216222 -5.1879416 -1.3859227 -0.47465727 -1.4477541 4.733371 -1.6070894 -4.2244697 -1.2715554 0.7956023 2.5439184 4.552687 0.56680566 4.5473347 0.93482375 0.9040637 1.1779819 -0.5264089 -1.1529264 2.153171 0.39856452 -1.9085237 -2.5792725 -2.4499445 6.663874 -5.610679 -0.97000873 1.8123811 4.5642743 1.4229653 4.826171 3.448715 0.7242938 0.946631 -2.129006 -4.0531087 -4.0076733 -1.0893227 0.8041611 -2.242212 1.3777382 4.325435 -2.3931751 2.6211805 -0.1083134 0.74663347 -2.682024 2.5837424 1.3084635 3.7492783 -4.5705104 -0.94570446 -2.8264132 -0.25978285 -4.853372 3.6045299 5.837898 4.9510193 0.8865362 -3.3006003 0.935973 1.8347967 -0.95824325 -0.08516958 1.5864961 -0.16189702 7.615178 -1.8155673 -4.09211 -5.194637 -0.82627165 2.3140075 0.5267204 1.8625432 0.42007005 -0.48004413 -2.4371357 1.4057009 0.63483083 -4.7770333 -4.973175 -2.9608088 2.5423787 0.5139329 -0.26211327 -1.9205915 0.0036538914 4.0983973 -3.8038666 -3.0617151 -6.8019176 -4.087872 2.9640834 -2.9757648 3.9782917 2.569041 -1.0803757 5.6086287 3.0301917 -4.538493 -2.7327547 0.006930366 6.2364016 -4.5856175 6.6561933 4.5913186 0.49036968 3.4741752 5.189733 -0.7939755 -7.7004943 4.0120616 5.037959 -0.06752032 -1.632215 -3.029835 3.3194394 3.1659913 -2.7752368 -0.2616541 -1.1419008 2.5594761 6.5963216 -7.3229856 -3.1417425 3.8130102 -8.071719 1.5493321 5.4084187 -3.4727423 -7.319763 2.1490831 -0.5637154 -2.2267237 3.1003094 1.7169269 0.9913549 -7.2028966 -0.37734744 -1.4058406 -6.3500757 -1.9012077 3.6782851 -3.2183619 9.091195 3.6685781 -1.4533768 -1.4902492 -0.606674 -0.6296494 6.1766214 -0.0007119477 2.1943142 -3.5537026 4.941563 0.5166861 -3.5867074 -1.1586823 5.0936823 0.52968824 -2.303473 -2.1785214 4.5148025 0.92416316 -6.1944046 2.783583 -1.5634732 -1.0888293 9.846693 -0.5529129 -0.020609275 -2.2066784 -2.970696 -2.895365 2.3096578 -1.4995952 -0.4110006 -1.6794773 2.5602512 -8.548187 2.1960602 2.5336702 0.9454313 1.6954321 -1.050281 -1.522479 6.159395 1.2963148 -2.0229275 6.8467827 4.8248334 2.6145868 5.3674736 4.228942 -2.0268404 2.2867475 -1.9673675 -1.3055353 2.9265277 -7.952111 -4.578625 -2.9655318 -6.5256414 2.6461759 5.39149 -5.234122 1.1290762 -1.8222322 0.93227136 5.456481 1.9182099 -3.9114225 -1.1049562 1.8181379 -1.2507898 0.10428928 0.5466935 0.24629767 1.8119901 -5.2332788 -1.0377781 0.91810143 -1.9890385 -1.3221078 5.4157495 -0.05293341 -3.2828097 2.4203625 1.4453923 4.0720124 4.0220118 -0.3652342 -3.3791738 0.31399623 3.7039754 -0.61793596 0.74209064 -6.345867 -1.0320278 -1.4668669 -6.182581 3.1700125 -4.2626333 -0.31820565 -1.8349549 2.608245 1.411522 3.7914662 -0.5727838 -0.7516209 2.6446354 5.7251368 6.975101 -5.945438 2.6179452 4.990732 0.048117608 0.49630022 -5.6028786 -4.3673773 -1.7091872 4.938867 1.7409493 -0.6352573 4.083695 -1.0088415 1.6126897 -1.5884233 1.8888274 1.128714 3.4730213 -3.455863 2.6055014 -4.22074 0.80499125 4.781686 -0.13993375 1.6545266	1-(butan-2-ylidene)-2-[4-(4-chlorophenyl)thiazol-2-yl]hydrazine is a member of the class of 1,3-thiazoles that is 2-[2-(butan-2-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes.
71627222	10.926422 25.17538 7.7257085 -12.273338 5.4461117 -26.603003 -9.336963 16.295076 -3.6540873 19.212294 27.39978 -17.969189 2.024691 8.399121 7.145001 -13.631769 8.581703 5.3648796 -38.760536 12.717819 -21.17467 -17.8516 -16.913568 -23.234982 -20.695642 12.988851 5.307815 25.673529 -11.913219 -19.106041 -0.7597734 -7.497007 -1.196205 18.15244 29.670736 13.840866 2.9806871 26.924685 -0.6608312 9.98496 -11.621184 -9.866352 -5.480229 -9.129164 -23.871347 3.5302422 7.655913 1.23489 -6.6518717 10.761386 29.350159 3.8976982 19.959126 15.195796 20.622398 -11.135247 1.3792018 -1.5043308 -8.700661 -15.100874 5.9072065 -19.847332 7.2370644 22.978529 1.3056523 -0.11033564 8.838469 1.1542783 9.12688 -7.329751 3.7293162 4.453059 -21.488396 8.731087 -2.5560277 5.349554 -19.737818 14.032626 9.544286 7.086254 -11.442672 -9.629798 1.0008286 16.403694 4.511957 -2.2922204 11.479351 7.8064675 24.442146 -16.04209 -1.6876478 2.9292407 13.872961 -0.306743 -9.82494 -0.7480577 14.0694275 -0.43492764 7.739304 8.265434 13.331485 10.034217 -14.632844 -1.450531 -10.549367 2.4426208 1.1389325 -1.1854771 12.547765 27.761015 -22.05468 -2.3774455 -21.0495 -6.647021 14.3700075 2.5786476 -9.53425 6.161308 19.576792 20.312498 31.609898 -2.5203633 -21.684912 0.47737765 20.015388 -39.46981 35.227665 27.023962 -5.4391637 29.466766 21.381762 -8.196809 -19.945135 19.70492 30.416225 -2.0398393 12.283171 -0.19908948 34.802273 17.820683 -3.3745615 -5.928536 7.1168485 19.88162 33.532383 -34.545414 -7.6369133 34.692726 -28.602175 1.2877055 14.023842 -0.3761673 -30.14597 3.2914174 -8.417531 6.4023438 16.959396 27.498997 34.086723 -12.684536 -21.61901 7.9193482 -21.541273 -15.079204 18.160051 -9.827713 26.727383 20.922325 -20.589312 4.367812 7.294505 17.931952 9.700246 -4.0286427 1.457927 -5.0800424 32.848564 11.429606 -5.7259655 -10.6851015 1.7883016 2.6487346 -9.932301 -3.5770285 17.854164 2.3580194 -6.145518 -4.3504267 7.6697736 6.372229 14.999448 21.956356 2.1015706 -4.137821 -5.3316236 9.222961 7.097675 0.6743289 2.6385233 1.1093311 -9.588507 -9.202699 12.916977 16.59689 6.1309853 -1.803688 3.396393 -7.3090253 15.097949 10.139711 -1.8515141 5.074021 7.278685 -5.4309177 2.1973977 7.0941505 -3.3771842 1.0808469 18.136223 -4.2372947 -5.9611588 0.3047546 -14.251368 9.650461 -30.921404 -5.873546 -10.917633 -2.8120925 -3.8153102 3.332559 2.4427927 14.072951 -6.698184 -11.544025 4.235082 2.3407242 27.49335 -7.1305933 -8.293775 -8.937527 5.087263 -2.1522374 0.73908967 -9.407613 12.021367 4.025489 1.9642036 -5.8634195 -6.7556496 10.805082 21.104393 8.587033 4.823234 1.4974664 1.6458702 3.1096377 13.021477 -21.392344 -13.546198 -9.970994 3.1891558 -11.917577 -6.2324405 -7.359781 9.419506 -2.802482 10.784414 -0.73788166 17.602613 -8.238903 -5.591472 4.015221 13.821098 1.4134268 18.940649 16.796093 -1.4623878 -11.625898 8.611883 -1.3378869 -3.500371 -1.8353862 -12.470643 2.028128 19.983675 -0.56454444 0.90127164 -11.776996 13.545524 2.5690663 20.38932 2.6542165 18.309002 -6.502091 8.598808 -17.048296 -0.08848228 9.922701 6.4035335 9.074523	(10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA.
68360929	-1.0454077 3.3507068 -2.125918 -4.6150713 -0.31350023 -4.8243527 -3.2894635 3.0985453 -3.4056973 2.4346137 5.2575464 -5.861586 1.960071 3.6398692 1.7426147 -2.3495777 0.29978392 -0.048068896 -9.146859 1.3795648 -3.0028603 -3.5619292 -2.0827084 -6.5396194 -0.9564228 -0.75116944 0.15197265 6.5881314 -3.184064 -3.8861396 -0.17818539 -0.7868608 2.5434394 1.3732291 1.8178905 3.6526856 0.53607273 2.8160183 0.91460323 1.0711136 -0.7165772 1.9438223 0.27967831 -4.3692427 -3.648453 -1.244603 2.889148 -0.7417785 -1.4186461 3.9132874 5.2015486 -0.09751265 1.8985507 3.9111521 1.5045286 -0.84822345 -1.6634139 -2.8643968 -2.4138527 -2.383846 -0.62341166 -1.7584081 0.99596524 4.8936462 -3.5520906 3.2430089 1.7924562 -1.6568358 1.3541815 2.4928036 1.9109228 3.2137856 -4.2940254 1.5859103 -2.4886422 -0.07967244 -4.0378656 3.2372115 2.5752006 2.6369965 -2.4310513 -2.1351418 -0.25363085 0.91600645 1.2002583 -1.6820662 0.7241101 -0.20594612 4.818427 -0.7190662 -1.4585727 -2.810383 1.0660815 1.6367636 0.5404197 0.76396316 2.1008275 -1.1375344 -3.0708022 -0.5869256 1.3089124 -1.0775875 -4.3208857 -3.356928 0.48240596 0.8369043 -0.096115634 -2.500467 0.89628774 2.2625887 -1.8740497 -3.1138325 -5.9526715 -1.4846325 1.8261985 -2.8257153 2.468401 2.7251298 2.0021174 5.034634 1.3179041 -0.029276192 -1.4011226 0.38533875 3.9284174 -6.4879403 5.254772 6.939896 -0.47526342 0.8120574 5.309121 0.9849358 -5.965339 3.4510813 5.593142 1.4168843 -2.5976622 -0.3043852 7.2198496 2.550778 -2.5100863 -0.32183778 -0.39206326 4.0977664 8.203424 -10.384685 -1.3192854 2.3112943 -5.854109 2.554642 3.3259683 -2.408383 -8.456169 2.3826826 0.74393356 0.8399748 4.8162255 4.313473 4.6489096 -4.44461 -4.9735093 0.22953586 -2.0674849 -4.6483393 3.0120237 -3.2757905 7.3320155 4.5124264 -3.2569408 -0.9287262 1.0059671 3.299191 2.8864448 -0.20842008 -0.5120209 -3.0676966 8.021147 2.6768122 -5.8348446 -3.8963382 4.383745 -1.0819789 -6.65407 -1.0406096 5.145175 2.3255463 -4.3462057 0.4902739 0.086385414 0.44022468 4.891938 2.6812637 2.1820965 -3.4051085 -1.8821898 0.12134991 2.2185333 0.9477839 0.57498914 -0.18726683 -2.033094 -4.1771345 0.752203 2.104823 0.5580531 -0.023923319 1.0777508 -2.1285098 3.7929964 1.8221519 -2.1129487 3.4965417 1.016457 -0.88151616 3.7972746 1.8916615 -1.8370379 1.3584659 2.9949775 -1.3000656 0.80667686 -0.9865724 -6.0226793 0.9035864 -7.8235536 2.2208726 0.75051343 0.2261641 -1.7820312 0.865657 0.70379853 6.6363044 -1.5899026 -4.210751 -0.19909924 0.93628585 0.53366756 -1.202762 -1.3800175 -2.5171812 0.92833775 -0.25278476 0.07812747 -1.2091675 -0.5340064 -1.7558761 0.9168763 -0.4484682 -3.5711267 2.898757 1.4080426 3.6243193 1.3792491 0.59049535 -3.327284 -0.5677519 3.403414 -4.9077044 0.45723996 -2.5071824 -1.4551144 -4.894577 -2.8278797 0.6830164 -2.3786805 1.401887 1.6004839 2.3155196 2.2181327 0.5326463 -1.062778 -1.3108505 1.5973183 4.968568 6.9377365 -1.2691716 0.36996663 2.4223588 0.6964056 -0.078332536 -7.106595 -2.6220121 -4.2112703 3.2029023 4.5457187 -2.4192395 2.608887 0.23355755 5.733502 0.9024319 5.339998 0.33613217 5.668411 -1.4619188 -0.009366915 -4.550013 0.45660138 1.20635 1.7136053 3.3866804	4-O-dimethylallyl-L-tyrosine is an L-tyrosine derivative in which the phenolic hydrogen is replaced by a dimethylallyl group. It is a tautomer of a 4-O-dimethylallyl-L-tyrosine zwitterion.
5281266	3.8229997 5.5276337 -2.525787 -1.8211633 -3.1962366 -5.6750903 -3.8177705 0.07444326 0.68711317 8.391823 7.258068 -6.4742546 -2.2575297 10.6800995 3.8333766 0.5304395 12.275124 -2.6142416 -13.473952 6.1702194 -4.604026 -10.686902 -5.8098426 -3.9960485 -7.932443 3.9345315 0.8150511 14.167546 1.0254697 -8.44784 2.8084319 1.5469047 -2.7686365 8.807026 13.755207 -0.4887661 -2.730401 8.185866 -3.9890115 -1.5645453 -7.315603 3.0672097 8.78671 -4.596941 -2.834859 -2.1957343 1.4296551 -1.1483085 0.120278835 6.7244735 6.3013234 -6.9659624 6.6076937 -0.8929305 4.300723 5.5425572 -0.7186495 5.627989 -2.239099 -1.345005 2.1851676 -4.0332236 -1.6908337 13.180477 -5.1179976 -1.5489767 2.8727832 3.0971932 2.2718883 -5.9098673 -5.0733347 3.2518146 -9.451275 1.1089908 2.5817778 -4.945236 -5.2012305 10.232356 5.4397135 5.3426857 -4.943211 -2.0401435 -2.4387617 7.3638816 4.027977 -5.266815 4.327798 -2.658402 11.725149 -4.1201143 2.83517 -0.14138463 -2.823369 2.0089226 -2.8677535 2.782171 1.131788 1.5538021 -0.25797898 -3.428389 3.9331021 -9.345289 -6.344083 1.2000256 4.7772007 6.5614905 -5.1433997 -8.110715 -4.7708898 8.680835 -9.629605 3.4667015 0.28654134 -3.5464091 7.637304 -6.740084 -1.2627417 3.32868 4.4046116 8.12541 4.9955363 3.0153499 -3.6243744 -1.9457552 7.8507895 -16.02548 12.8724 5.07992 -4.9508743 9.729896 4.971757 -0.39066064 -12.251289 6.4415374 11.093039 4.839116 4.8265405 2.1254306 10.135406 8.16341 -7.8453107 1.8546482 0.14269292 3.388996 4.468255 -6.0198174 -5.7922363 7.791341 -7.010928 0.83058107 -1.295981 -1.9771264 -8.14841 3.7377605 2.7553782 -3.1241477 7.447524 4.36511 10.764087 -7.413677 -9.889797 2.4579551 -7.4780264 -2.3446927 -8.208985 -0.9802488 13.470343 7.7355146 -7.697568 -0.5608293 3.4533036 8.4444685 2.4332798 4.5872216 -2.5850558 -4.8587584 2.122294 8.727368 -5.4582844 1.9129353 -2.28916 3.5603113 -9.491176 -0.5589555 4.11965 -1.9979117 -4.4077306 1.0026724 0.77884024 1.8960886 8.439039 6.5246058 4.7133446 -3.3266292 4.86955 0.5603105 6.277404 -0.16386868 2.017885 6.406736 4.4256754 1.1569438 4.904426 6.7578974 4.1942577 2.0238824 3.1577435 0.22306499 0.72187763 5.009244 -0.14950548 0.21110399 -2.0815482 -7.1656423 3.1076899 4.537355 0.47818515 -1.2137237 0.87949884 1.0232929 3.250438 -4.603258 -4.9181204 2.0638828 -2.227867 -7.4247174 -4.391504 2.0912638 0.6209227 4.209336 3.1930153 2.1233618 1.948662 -1.7542957 0.0240625 3.960325 4.0065503 -1.1968352 -4.4418745 -7.850543 -4.9906855 -0.1223014 -3.626229 1.983955 -4.752091 -0.35012686 -0.037208647 4.677453 -3.1863244 -4.0740623 4.4169607 1.102205 -2.4310966 3.7729013 1.1966351 6.4422874 6.329791 -6.9534836 0.37067384 0.41042838 -5.9067 0.6326523 -5.047195 -1.910791 -3.3053625 -2.0701892 3.5880547 -0.93554986 6.1832023 0.085692525 -1.953682 -3.3096628 -0.067446336 7.061511 8.862106 0.4316538 -3.8324451 -1.1900218 -0.9989566 -6.241149 -10.695981 -3.579286 -0.3638945 1.4869921 -0.47838557 -5.1487274 -6.498535 -3.0919394 9.261311 4.977726 2.6586173 -3.5820918 13.466518 1.7595615 -1.6144665 -14.027349 3.3301814 -0.7134055 3.863349 5.42052	Cassaidine is a tricyclic diterpenoid that is is isolated from several plant species including Erythrophleum guineense and Erythrophleum ivorense. It is toxic with a digitalis like effect on the heart and a strong local anesthetic action. It has a role as a plant metabolite, a cardiotonic drug, a local anaesthetic, an antiseptic drug and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a tricyclic diterpenoid, a diol, an enoate ester and a tertiary amino compound. It derives from a hydride of a podocarpane.
31257	-1.1970593 0.74745166 -1.0937577 -0.45964664 -0.033506766 -4.099846 -0.12907112 1.3299848 -0.2645128 1.4029619 1.8612086 -2.7032633 -1.2737677 0.5017024 1.3246188 -2.2464654 -0.012161411 -0.8269337 -4.0582 2.6187954 -2.9044776 -1.9380052 -0.59639096 -2.115734 -0.08878638 -0.13915074 0.27197313 1.3638825 -2.8749528 -1.8147539 -1.8321035 -0.2524466 -0.0006262027 3.686461 0.5252627 2.6385643 -1.0943824 3.2738628 -0.38308194 0.9749187 -1.4796939 0.52755713 1.2419423 1.3105567 -3.038025 0.7471155 1.7060118 -0.66828024 -1.2663519 2.801789 0.69080395 1.7936327 2.1178784 2.1914477 -0.15771833 1.904994 -1.3879126 0.8027476 -0.6012182 -1.7760046 1.2976636 -1.1246405 0.86422086 0.9798078 -3.1232545 0.68071514 0.95780224 0.49107468 0.8915728 0.62572134 1.8430897 0.08732926 -0.74633807 -0.08467605 -0.94877994 -2.4862695 -2.1379488 2.228348 2.0220041 2.888812 0.4812313 -2.0156832 -1.0043222 1.8084391 0.5989713 -1.1138674 -2.2902794 1.9895127 1.9382197 0.037073016 -0.3091743 -0.09656373 -1.2588444 1.8354819 0.124558344 0.6533422 2.2764304 -1.7541904 -0.82018876 0.78182465 -1.7652394 0.1768553 -2.8789499 0.27729213 -0.3586099 -0.027218863 -2.2947693 -0.6207562 0.21884474 1.1205455 -4.09393 0.07026925 -0.2107752 -1.482217 0.14116424 -0.009404549 1.123668 1.90625 -1.4358885 3.9001026 1.7932897 0.37577695 -2.4823084 -2.76713 1.2089016 -0.8733587 3.0767977 0.29431555 -0.6656574 1.1390826 2.1329944 -0.63132966 -0.84401274 1.918747 1.3701956 -0.26908964 2.0804393 -0.5208858 3.3625686 0.961272 -2.3900175 -0.13920468 0.13151808 0.39784425 4.2721286 -1.8186172 -2.745072 2.2931004 -0.58741117 0.19286737 2.167829 -2.3248768 0.17276895 -0.9525954 -0.23653588 0.76457673 2.6413383 0.41090554 2.477693 -0.011374317 -2.2153997 0.10735454 -2.4317565 0.6850134 0.18637638 -1.8124958 3.510173 0.78788084 -2.4241354 -0.19053054 1.9232366 1.1457273 2.2992473 0.38872856 -0.3995105 0.8384058 4.258601 3.4008698 -1.3231653 -1.2946228 0.41638893 1.6276441 -2.331417 1.0634924 1.560981 1.9709944 -0.5233435 0.49212104 1.020029 0.7900442 3.0910065 2.8523855 2.0924757 0.61396337 -0.48180172 -0.44072825 3.2237077 1.4894639 -0.009791076 -0.9932387 -2.6934853 -2.7948222 2.1661856 3.095704 -0.04826061 0.8396192 0.4535 0.83342415 1.1555688 2.7703347 -0.805672 0.93128145 -0.44211096 -0.42612296 2.534831 -0.09837375 -1.3515904 -1.603911 -0.08095947 -0.7335153 -1.9201744 0.82537985 -2.677645 2.1699526 -1.7030723 -1.9231985 -0.46750557 2.8765943 -0.1973904 0.9136623 0.39975438 2.3715124 -1.1661566 0.38803554 -0.18775351 0.7547083 2.2361872 0.38829738 -2.900315 -0.87463367 0.14460255 -0.33177328 -1.160172 0.55750406 -0.41728416 -0.8160516 2.2813904 -0.9510708 -1.9912019 -0.9643295 1.7354122 1.2812257 -0.19030064 0.43686348 -1.4106287 -0.8093159 1.7020875 -1.3773676 -0.24343807 -0.8726822 1.0527828 -2.2106035 0.71355295 0.6228028 -0.26022616 -1.4405993 1.3675323 0.28167436 0.83803034 0.5019803 -0.36911142 -0.2713547 0.98624897 3.03254 2.9213305 0.63335603 -0.81960905 -1.4971743 0.8819923 -1.6028678 -2.5992541 -0.5506205 0.51340735 0.8963436 3.7931697 -2.5495207 2.0636237 0.27397004 3.5364544 0.7906544 4.3369207 -2.90244 3.0473707 -1.3393878 -0.86598665 -2.1726232 -0.4394882 0.04090371 3.802122 1.7587931	Sulfoacetic acid is a carboxyalkanesulfonic acid that is the C-sulfo derivative of acetic acid. It has a role as an Escherichia coli metabolite. It derives from an acetic acid. It is a conjugate acid of a sulfonatoacetate.
70679237	-12.463124 31.652515 16.239485 -5.507049 -1.3153303 -83.090004 9.3448 -1.229569 47.618763 18.794214 1.7841252 -20.576015 -37.60915 21.58774 19.765373 -10.58505 22.555132 -36.042866 -98.0794 48.567593 -24.96917 -67.23351 -48.60836 -22.813217 -35.59483 10.204626 15.141799 28.10083 5.7809567 -28.551224 11.49278 -12.741489 10.984306 38.55137 68.356346 3.7340133 -21.775 44.885845 8.881268 1.8475143 -45.452053 20.977825 -4.2676945 3.1094835 -15.086242 -0.308885 -4.261579 31.080082 -9.231616 86.49748 33.86116 -12.658207 42.283424 11.132173 63.18264 1.8238802 -13.275939 45.14142 -15.532337 -10.973181 22.469524 -32.007385 7.1596594 27.962652 -28.591692 -0.14417371 23.713425 15.340121 -1.201111 -29.918175 3.6686096 19.998764 -47.821648 16.55278 -0.9776571 -25.60622 -71.38904 45.997402 -0.9505033 12.45968 -43.480824 -32.36193 -22.72089 14.181149 26.190752 -14.256676 36.979824 13.1286 37.50038 -12.273237 -5.3421407 -0.95255435 -1.0983402 19.461586 -9.091996 -14.157374 37.559658 9.824777 -3.330632 -16.388876 42.74379 -4.326503 -59.172222 -6.203739 35.40325 14.240521 -10.033393 5.3644886 6.535206 25.809624 -31.467524 22.7814 11.663688 -6.9459443 62.082977 -39.46382 -19.015612 24.69557 43.56178 34.46977 36.278656 15.194146 -48.24885 -15.715854 31.749422 -80.19996 68.57807 38.62878 -50.36547 35.500816 1.1475296 22.058737 -58.59568 70.97895 89.952995 15.541963 18.409075 -13.744894 72.942986 56.881752 -32.852005 -2.7460084 13.33403 22.070656 92.43633 -40.21439 -31.45687 69.725266 -50.574303 8.153327 31.733688 19.891014 -43.956547 18.181551 4.65542 23.484558 78.01651 44.994583 83.9523 -18.956888 -79.058044 0.6664075 -39.724136 -3.3926802 23.381428 -12.696781 115.895546 32.314846 -49.48381 1.5248053 32.738758 46.427944 37.587685 -10.607239 -15.010308 2.12422 63.50662 59.38659 -15.852464 -11.378874 -42.80059 7.3192573 -43.41925 5.737173 7.0262666 -11.507722 9.293415 -30.82769 17.44458 -2.108039 31.139751 23.746588 12.948922 24.677963 5.307309 31.07997 12.260983 5.577969 10.777754 9.325197 0.47424725 -5.3632116 23.700098 56.42323 22.779129 -5.2944055 -5.5643435 0.62030166 -1.0841317 32.94891 11.879255 -11.658316 -30.291464 -14.988675 -18.183157 36.033447 -12.913588 -2.1822278 23.691818 -22.062128 -7.3711715 1.2842902 -6.878599 42.340546 -22.942165 -37.40936 -40.54939 18.787638 14.071364 25.474583 0.12011656 11.711586 8.497565 3.0503953 -5.575421 5.304202 43.19906 -2.472301 -60.83889 -29.88493 -9.474532 -3.048356 -1.491101 -12.648232 35.76621 7.17153 5.0737042 -29.109732 -13.904664 -6.8652716 17.988344 14.891505 -24.992487 24.800444 23.981443 33.05823 2.6156166 -59.62005 -25.330296 14.840457 -27.62359 -29.324697 10.4888525 -6.3109083 9.148877 -17.062483 29.72537 24.726196 44.92909 -13.756864 5.5989327 4.035084 4.2722187 5.7564225 64.45945 58.651474 -9.580437 -28.897476 30.05084 27.688469 -0.7957782 -8.314967 11.356845 3.0019426 42.452705 -37.702496 -24.792141 -13.589707 50.9315 12.302376 27.449892 -30.395037 76.08851 -9.954159 16.893051 -67.921936 -13.199568 -16.241009 37.39592 19.327065	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino decasaccharide comprised of a linear hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl side-chain. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.
91972300	10.015909 11.135011 4.162355 -22.395575 10.351416 -12.443373 -9.204426 21.604937 -19.8744 12.082706 15.31622 -35.683582 0.15414762 -10.242602 -8.850677 -10.364021 -8.712529 20.291174 -29.604826 -4.4199924 -20.605227 -14.077629 -3.0194213 -47.893066 -8.901366 36.738 1.2326229 31.397669 -18.914467 -17.369463 6.427369 -16.661552 -3.1811044 19.239952 23.055532 16.178877 -25.117199 50.885155 -12.352902 24.447777 -11.264138 -34.988895 0.290143 -4.2518654 -34.01478 -2.2979403 -11.428618 11.100928 -1.2601722 23.727213 21.207714 11.07099 19.479223 18.051992 17.690712 -25.760086 5.81683 -2.3120017 2.8145425 -9.475963 -7.478211 -39.271343 2.5820358 46.570534 25.493055 -3.282598 -4.52824 -2.8409467 10.14845 -11.242917 -3.520238 -8.424981 -13.949661 21.19599 -3.194327 -1.2113738 -0.8984573 20.84529 4.5310125 3.275543 -25.332397 -7.0293117 2.9734547 25.516087 7.544159 -2.8189285 15.467009 8.516063 43.633297 -23.264755 12.759215 25.943323 21.647018 -8.380292 1.4856884 -2.7291129 0.6992163 -1.086517 18.03246 27.598192 19.063898 18.135826 -20.048126 -1.1303661 -26.57591 21.253262 4.6297855 7.3952174 13.075266 36.631042 -15.698487 21.368095 -25.972443 -4.7401624 8.973135 -6.549698 -1.4796547 13.529513 23.278776 35.67715 39.808674 17.860628 -29.956459 -1.8232683 12.307684 -51.16039 24.835726 36.932545 3.9694548 20.360737 41.863888 -26.543388 -14.256893 14.495546 24.303833 -9.495512 22.976198 13.338986 45.709618 -5.5791636 -26.248959 4.3595 3.5764806 18.4594 36.967632 -47.630318 -18.785275 38.748447 -26.965992 6.032983 10.594464 -0.2916972 -22.839102 7.550746 -19.90269 13.307252 23.96874 35.616425 50.509098 0.12121752 -34.90456 7.6220903 -22.749893 -27.85824 24.41515 5.9875026 19.846642 34.322304 -14.682922 26.101368 11.446152 29.767952 -6.538368 2.0945306 -10.665971 -3.8987992 44.15139 20.37011 -46.31685 -47.54876 3.7787359 6.3038616 -16.364492 4.2718673 28.055618 15.471602 -4.2072906 -0.35926384 22.956276 34.331005 7.064931 44.380894 -12.840466 -2.3321564 -3.6513453 7.9026613 -1.7051594 26.409044 20.575428 6.4676785 -24.577293 -3.629896 13.037087 11.919798 8.421607 -31.733183 2.5307508 1.7617396 -2.079149 1.3120053 -12.203526 -4.9695573 19.940176 -34.650166 1.2341417 -4.6621246 -27.197126 -7.3808746 28.12829 -16.747536 -10.527169 15.768118 -18.744728 16.468666 -64.03541 4.78966 -20.924713 -0.91359836 -24.842377 29.600674 -1.3348038 4.2697845 -21.045317 -12.604702 0.305012 1.1740196 40.145084 3.8508408 -13.256259 5.705431 -6.5672183 -15.560506 9.749917 -6.2779746 11.55114 12.877309 10.116778 -10.210375 -13.144039 24.374256 22.108185 -3.836331 -7.3403563 13.54478 4.2560887 -7.914196 20.802536 -31.144907 -28.792063 -14.622813 3.143755 -20.930922 -2.1863425 -14.939712 17.044088 -0.793877 1.3537517 -29.215702 28.500914 -11.370856 -21.800493 -15.47811 0.7564713 5.6116605 3.5968409 36.75597 -16.311026 -19.76145 23.954002 -18.518856 -19.21513 -9.668808 -10.935474 -10.537957 31.046564 9.285338 2.8697436 -2.1705651 25.250845 21.393667 25.254807 5.12369 22.897175 0.2743959 10.6520605 -28.03999 23.650948 -5.3860717 16.002651 21.494858	(2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid is a C80 alpha-mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoate.
5283820	6.4228187 5.6569247 -1.6054156 -3.429768 -4.4412456 -7.688388 -4.2681093 0.38934827 2.0595276 9.296949 5.735648 -7.8496013 -2.1539958 9.504089 1.0971744 1.1794685 9.860154 -3.413255 -11.366679 6.9448028 -8.345325 -9.601378 -8.974363 -3.042824 -10.467501 3.6900947 2.6614344 16.25728 -0.9890236 -6.9848156 1.1532404 2.5060103 -1.366091 7.670364 12.701007 0.3463219 -2.5058231 5.59326 -5.4941616 1.5891781 -7.4126368 1.1327423 9.8727865 -0.15892923 -3.488491 -1.8035533 3.4217994 -0.5481094 -1.9547827 7.468159 5.3715243 -4.214864 6.466979 -1.2742558 4.084374 5.542859 0.857085 7.3543215 -1.292625 -0.6994042 6.555589 -8.942467 -1.7178671 12.155232 -4.9253616 -2.7654486 3.4757361 5.1984806 3.2756839 -5.6187296 -4.7814603 4.123322 -7.1442533 0.207023 4.0621405 -6.668285 -4.273882 8.947498 3.6936219 3.9453907 -4.5460725 -3.1158156 -1.613467 8.16602 3.2407365 -8.339479 5.7411 -3.2111254 12.495032 -5.3435884 4.6290984 -1.4699063 -2.402801 2.6032472 -2.864459 5.0586033 -0.5534862 0.4244532 -3.6081195 -2.8436394 2.3179636 -7.910122 -10.02843 -0.115051754 6.3188252 5.2843757 -9.547631 -6.3279357 -6.450583 9.124134 -9.4682 2.167333 5.8226438 -0.34359688 7.1429205 -7.0741696 -0.41087234 1.3652191 6.4007735 8.235393 4.3756175 3.275178 -5.5293455 -2.9543478 6.2263 -11.889983 10.763442 5.5466614 -7.031957 7.6487293 4.3744287 2.0168545 -10.882269 2.765928 8.849148 1.626106 6.723162 4.0262346 10.96404 7.689617 -7.433044 1.8951409 1.5598698 5.4335656 2.617119 -5.88593 -7.6668034 7.476986 -6.431591 1.4745115 -2.5100126 -1.5035443 -7.6495585 2.1831074 4.9306774 -2.1894598 8.914106 5.9508696 8.720839 -3.5602386 -10.467225 1.6753247 -7.482885 -4.7618103 -11.812144 -3.5906153 11.402533 3.4595697 -6.471292 -2.377031 -0.9551494 4.9260626 2.0167458 2.1712453 -3.3304045 -3.064419 3.3516688 11.123279 -3.720397 0.91662675 -2.5076823 5.69525 -7.9936438 1.3784589 6.456553 0.9906475 -0.28401673 -2.693263 3.7431152 4.3779593 8.458978 8.92625 5.3105493 -7.342989 2.2992206 4.152976 6.9950485 2.140587 3.6389253 4.0839176 3.528291 2.4068866 7.0648785 8.241781 5.179586 4.914516 3.3011405 -0.29614103 2.1949914 6.7849517 1.2894553 -1.8097258 -6.9535 -6.7762637 1.8966941 3.4726613 0.5558357 -5.045235 0.19928847 -0.6508496 3.9461865 -5.6314516 -4.865426 2.696585 -0.77528125 -7.306915 -6.436023 2.4224312 -1.3941134 6.7679477 0.18060702 -1.7394928 3.188704 0.15874887 2.0508559 3.7266455 6.5071974 0.88187045 -1.63351 -8.566283 -6.6190166 -1.20457 -3.7085645 2.921727 -3.7485023 -0.955336 -1.8322905 4.59174 -3.1676848 -5.8136964 5.5050836 0.7369718 -3.7722325 4.4071226 0.79424256 8.435006 6.653143 -5.554254 -0.8645334 3.1783998 -6.2071037 0.5503557 -4.3442073 0.54385805 -4.110696 -2.9284968 2.80714 -3.7469213 6.744001 -1.7924111 -3.1580212 -1.5389402 -2.9429247 4.908896 9.986461 0.6281427 -1.7542586 -3.8483021 -2.1597688 -6.708427 -8.031546 -3.604342 2.8374877 -0.08894031 1.5214248 -9.294658 -12.297018 -3.293665 11.231628 3.9220247 3.02869 -3.1714149 13.901866 -1.1925857 -4.389622 -13.142856 1.227544 -3.0288627 3.7177408 5.3379908	Hyodeoxycholic acid is a member of the class of 5beta-cholanic acids that is (5beta)-cholan-24-oic acid substituted by alpha-hydroxy groups at positions 3 and 6. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a member of 5beta-cholanic acids, a 6alpha,20xi-murideoxycholic acid and a C24-steroid. It derives from a cholic acid. It is a conjugate acid of a hyodeoxycholate.
132282054	5.35371 7.4443483 -2.7299082 -2.334159 -4.9646897 -4.2872677 -8.647215 -0.3056546 3.4953551 4.508542 6.733584 -4.2422557 -0.9073738 12.88863 -0.054345764 -1.6326371 10.924768 1.454245 -7.537652 4.0348296 -0.6862235 -7.682654 -11.079092 -0.30309528 -7.284294 -2.1893015 -1.2493635 11.808527 -0.11232501 -2.6000435 2.727053 -3.9819353 0.6451992 4.918351 9.526799 -0.5069632 0.76382464 4.6145906 -2.957911 -3.8391676 -3.994788 1.7456253 9.939375 -1.479263 -0.74873996 -6.144326 2.452974 -4.3897867 -2.22237 -1.1144376 8.596506 -5.5343213 5.278972 2.6941142 -0.56597626 5.621218 -3.505042 3.073225 -1.9338704 -0.7394196 6.705441 -5.2554398 -6.5638885 11.544603 -0.11536597 -0.2226881 4.2696824 3.5308626 1.9703113 -0.61447334 -2.3085966 -1.134102 -1.1642677 -1.3603746 4.3332334 -2.7054622 -3.9584703 13.227735 6.92124 5.213707 -2.2504876 -2.2316713 2.8637543 7.998657 -0.08491689 -5.855681 3.7233002 -4.536697 15.154027 -6.241853 0.35463032 -0.18079121 -2.8879204 -0.74356604 -9.026671 3.0658774 1.8327838 1.593867 -3.617304 -0.20408267 3.3745914 -8.808829 -10.065106 -1.1818149 4.7013974 6.3990684 -2.1411166 -6.733203 -1.6999009 4.717178 -4.579684 4.310193 2.9958315 -2.2589772 8.665746 -3.3251462 -6.133234 -2.871187 8.201582 6.7182474 2.5330577 0.91644543 -4.1358457 -1.5590522 8.109013 -12.757512 9.716079 3.2587144 -1.4277837 8.060357 -0.008869514 0.18516307 -8.427906 2.754158 13.790668 4.4164724 6.7018003 2.5816185 6.430659 7.64477 -0.16925019 -0.26581842 1.5493028 3.9527473 1.9957796 -5.0234504 -4.7847514 6.9474616 -5.3874564 -3.9711232 -1.9243392 -1.6407797 -8.6522045 2.160475 3.987728 -2.339716 3.4235775 3.9863617 3.4981234 -3.420419 -6.0640397 3.3593352 -5.4830475 -3.3155072 -4.564657 -1.0046546 11.53785 2.9469016 -6.5391808 -4.438361 0.42080966 4.3465223 4.9941278 -0.9271272 -4.2055955 -1.0456743 0.21288267 5.548754 0.7158878 7.1061172 -4.6470695 5.089325 -9.396237 -4.673388 2.2638016 -0.4602574 -4.705119 3.4367247 3.030362 1.6209255 7.056124 4.1982317 1.9850631 -1.5438673 -0.089477494 0.3852855 8.092663 -2.1148646 2.3942735 5.201291 2.3570275 -2.3953009 2.3049386 10.067482 5.2675433 2.615401 3.914535 -4.275061 4.1465416 5.2851534 1.2667288 -1.4475263 -1.8481698 -7.5759177 0.66556 1.5313632 2.1191556 -4.6609435 -0.9823408 2.3044965 4.7120714 -6.142049 -3.1017265 -0.533898 -1.5824273 -7.916647 1.1531826 -4.1180224 1.9832237 1.5808305 1.5064245 0.11587031 9.058922 -1.7141405 3.4612153 2.9450173 0.03066343 1.1793052 -3.362849 -6.5429106 -4.225618 -7.9408965 -10.095118 1.2067615 -2.3872418 -3.0333333 2.8701644 4.8078127 -4.8244023 -5.6214676 4.5676265 5.3089542 0.13147986 0.2667187 0.29669005 3.9723997 6.2179995 -4.2108674 -0.5072696 -3.8684244 -5.240402 -2.200135 -2.9567642 0.29468444 -6.153005 -4.992762 -0.45989037 -0.096644334 3.779797 0.5843775 1.0727607 -2.3382041 0.47413576 9.625827 6.2543035 -1.0476655 0.31784278 4.143358 -4.8424144 -4.166922 -14.499102 -1.6416578 -5.783132 4.658218 1.758583 -4.991881 -9.525214 -0.8576078 6.6154604 2.659052 4.010377 1.3711389 12.453015 2.9425042 2.4319365 -11.398771 3.6648412 -3.627139 0.45672387 8.077847	Erucifoline N-oxide is a pyrrolizine alkaloid that is erucifoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is an epoxide, a macrocyclic lactone, an olefinic compound, an organic heteropentacyclic compound, a primary alcohol, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from an erucifoline.
5464366	-3.0608182 12.065445 -5.38302 -5.9612184 -3.1273425 -22.979532 -4.4166107 1.7083216 9.923268 2.6876435 10.730728 -17.086763 -6.8472853 23.502024 11.377744 0.73202026 13.505973 -3.8717346 -36.27828 15.799848 -8.526247 -22.493162 -5.107532 -11.538409 -6.472236 2.1463678 1.0326813 20.234144 -1.7161433 -9.690629 4.1499457 -2.4777281 8.436216 17.528414 16.484297 6.9031944 -5.116074 11.06802 0.531845 -1.5427126 -10.86748 5.114022 -2.951956 -11.949633 0.87970424 -6.293654 10.418823 -2.9614854 1.8157912 25.24974 13.925119 -4.6176653 11.387671 7.9340086 11.341518 6.011317 -11.5908165 3.372771 -7.2652116 -3.8715577 -2.681078 -8.835375 -3.1731336 10.133133 -9.759628 -2.7231338 7.8803024 13.392911 -3.85215 2.0884163 5.857923 3.8173444 -12.675622 1.4764771 -3.54387 -12.562201 -26.218393 23.418816 16.045654 19.236433 -10.369027 -12.593306 -3.7950397 6.212902 5.2320595 -6.288803 2.2460403 -4.8362117 20.626669 -8.57208 -4.807326 -6.3344636 -4.3412232 4.266142 -1.7528968 1.8173857 9.791056 2.9379094 -5.71523 -2.8686957 9.553513 -14.88193 -22.988724 -3.4076345 18.013285 2.0829556 -4.240854 -6.678939 0.39538676 4.2492495 -12.381263 -1.263548 -1.1663527 -1.9416349 21.51565 -12.846923 0.33599347 3.3783238 11.923135 15.92163 14.313878 1.7948499 -16.02351 -7.2841935 17.006077 -25.133614 25.541742 13.276697 -18.443714 8.72476 6.5477576 4.2988005 -24.83391 13.184692 32.52978 12.163178 3.0052326 -6.419268 18.714994 24.153376 -11.940496 -4.5714407 -5.0532346 7.8767247 26.846941 -14.9155245 -11.965398 13.029081 -20.184135 3.8802474 18.014917 -1.1138932 -28.792349 8.072173 -3.712615 6.579973 26.048185 8.352385 10.534533 -15.796466 -19.75835 2.4066288 -10.246516 -3.1315491 12.18205 -10.369598 37.09064 14.546583 -13.433636 -9.970678 3.7226393 10.741016 13.761081 -5.085356 -2.530923 -3.6283104 15.087902 13.076693 -7.5364532 2.6929862 -2.0679693 -1.8034399 -19.667849 -5.453782 5.67137 -6.714471 -7.3701453 1.18216 3.812051 1.8562537 8.814385 6.3642516 5.389555 3.8187277 -9.599513 1.573246 6.270686 -4.828682 1.7996036 0.31280518 2.2253346 -12.674106 7.749298 15.929676 2.8168094 1.0807825 -2.460304 -2.5558357 7.3848906 8.339651 1.0493648 9.142898 -5.598337 -3.0621908 1.8960472 8.539889 -1.3447224 6.667944 2.9578402 -7.5924296 1.9889681 -12.479461 -8.065491 8.17865 -12.648428 -10.859443 0.55265075 -3.1064098 5.2652583 -5.377159 9.356109 16.4684 4.3497934 -3.1568656 -5.991933 2.4814925 5.387327 -0.2089014 -7.4470363 -8.819597 -3.591545 -10.992363 -10.465099 0.2711525 8.019143 -4.4034495 7.00184 -4.8999424 -4.714499 -4.0189066 6.900161 11.856989 0.040298015 8.314393 -0.54765284 4.9103665 7.106689 -18.716118 0.86387676 -2.6093948 -5.8673997 -14.354914 -7.380598 3.2683198 -6.975676 -0.85553145 8.581655 6.4327435 8.247273 4.2297335 5.551421 -4.449561 2.094037 16.70626 25.066599 3.772255 6.012891 2.0024898 6.2720785 1.8619125 -16.895906 -13.722578 -5.500255 13.193105 17.68642 -16.854057 -1.6773031 -4.446748 19.590683 3.3349543 3.327757 -7.084135 25.301058 -6.5425653 3.5011225 -21.709864 3.9147816 -5.894562 8.549356 11.488206	Pradimicin C is a member of the class of pradimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is an aromatic ether, a disaccharide derivative, a polyphenol, a secondary alcohol, a polyketide, a pradimicin and a L-alanine derivative. It derives from a D-alanine.
121596206	-0.5621031 6.640288 1.2490643 -4.4192033 -0.8008914 -13.941058 -1.7313367 3.2050602 2.6193738 2.7979736 2.3083377 -4.0972695 -2.588902 2.1567655 3.0003252 -3.1901636 3.3399956 -1.6738281 -13.041676 7.066492 -5.8284073 -8.657871 -4.2361684 -7.531342 -3.3986278 0.90408885 3.0503426 5.414824 -0.9739461 -5.1897273 -1.2602822 -2.9860983 2.5620346 6.730876 7.4275627 3.493408 0.93344045 6.259867 1.714324 4.180009 -7.6628413 2.8475008 0.46789843 -1.2330359 -4.0949407 -0.6713201 2.9251573 0.9518421 -2.4575517 10.833403 8.490772 -0.10120426 4.941664 2.892654 6.209283 -0.13969432 -2.1251855 0.7191324 -3.9239428 -0.061387036 1.3826705 -3.365724 0.4922591 2.7802925 -4.4458103 2.4932485 2.3923976 2.2545338 -0.33498266 -1.120815 1.7206728 4.6713414 -6.8235784 2.259068 -2.4833965 -4.3207912 -10.927263 6.2291174 2.0860636 5.632895 -4.4808764 -7.658025 -2.607447 2.483531 2.2214508 -3.4627824 2.1876638 1.4304017 5.542618 -1.6991379 -0.90359175 -3.0312417 -1.1685896 4.455587 -1.0111154 -1.5196298 5.2660084 -0.14996886 -3.5937786 -2.7006474 3.6357527 -2.8857899 -9.021572 -2.5412226 4.677832 1.4757723 -1.9726565 -3.9828455 0.9885099 1.927844 -4.9048166 -0.5223683 -0.6202501 -0.78611434 8.889013 -5.5182934 0.8491542 3.1774142 4.559992 6.1774726 5.8283405 -1.3079779 -6.5659156 -3.9213793 5.649794 -11.354588 9.9011135 7.229492 -5.299044 4.5053954 4.144885 1.6462301 -8.8655615 7.6116962 12.919558 4.007682 1.0521859 -4.2710385 9.257333 7.945617 -3.0542004 -2.0167859 0.7020962 4.605166 14.310536 -8.409827 -3.1576877 7.032452 -7.536587 1.5476254 8.359569 -0.97758555 -8.767798 1.4479129 -0.64904493 2.740933 10.599015 3.0980396 7.873694 -6.3893566 -11.522114 0.76475275 -4.1187677 -2.7415662 4.5077806 -5.230437 18.13856 5.995203 -8.211206 -1.8636166 1.9990537 4.1438923 6.2469144 0.427198 1.1219862 -1.019504 7.6137495 6.979625 -4.765003 -1.8469139 2.4261186 -0.6489761 -9.200884 0.4616524 2.1952446 -1.8064516 -3.0563362 -1.6138425 0.41875947 1.6380082 7.3061967 3.2046974 1.8912222 1.7756387 -4.699413 1.5251702 5.22621 1.6146377 -0.20661637 -0.4624412 -2.601139 -5.3501678 3.6764512 9.159791 0.5777048 -0.4564606 2.1409957 1.7577085 4.5137835 6.81901 0.15085247 1.8168203 -2.4786587 -1.9742101 2.2919114 3.22786 -4.9473433 -0.3405209 2.5387506 -2.9222412 0.51074255 -2.2473664 -5.157775 3.5929642 -6.0533614 -3.3332171 -0.50222003 1.6385806 0.21693023 -0.10437776 1.5078428 5.937152 -0.7698422 -0.78688747 -0.915759 2.0656211 4.436336 -0.6998277 -4.1702843 -2.3574975 -0.073403284 -2.4956045 -4.1316943 -0.092401266 3.5101707 -2.3062205 2.0704372 -1.5666254 -3.8685145 0.7372041 5.629812 4.6807384 -2.4093857 2.258683 -0.3342343 4.2885485 3.4724991 -9.126498 -0.40436074 -1.1495352 -2.1960232 -5.1890073 -0.7420398 0.53715897 -2.59732 -1.7640948 1.8774915 3.4499824 5.808414 0.7581063 0.99109405 0.20903622 3.9433722 7.542202 10.22422 2.3359485 0.81562465 -1.0849477 1.3157995 1.9395738 -4.765953 -4.1802535 -1.5952933 1.9481385 6.288214 -4.4972563 0.5454509 -3.2797568 7.146425 0.35761282 6.7949104 -2.61093 10.252725 -1.7244039 1.3381028 -9.726801 1.2192503 -2.8491366 5.9363213 4.342604	Salicyluric beta-D-glucuronide(1-) is a carbohydrate acid derivative anion that is the conjugate base of salicyluric beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a salicyluric beta-D-glucuronide.
6926378	-1.8262134 2.6141949 0.21416046 -2.1155045 0.12923583 -3.4515922 -3.9829483 1.2891662 -3.0790896 1.3849767 4.185917 -3.621139 1.0395081 3.7471895 3.1215475 0.568011 0.011202605 0.19353771 -5.476269 2.3706636 -3.1857107 -3.2267478 -1.0432551 -3.779093 -0.57835364 1.276099 -0.56710786 3.917373 -1.6783272 -2.1922383 0.4909203 -2.8972387 0.66205424 1.2602471 0.4526165 2.7526298 1.1760435 1.503797 -1.7464142 0.062594675 -2.7657695 -0.9456373 0.3228473 -2.0428877 0.032707788 -1.291475 4.369166 -1.3189012 -0.030584738 4.189187 3.7577486 0.49531683 1.9921575 0.10592395 -0.00063702464 0.16856655 -1.2179289 -0.11690433 -1.3114254 -0.14186302 -2.3290582 -1.912843 1.0780089 1.9964222 1.2038991 0.107782975 0.048769638 -1.7559206 -1.303715 2.3014352 1.0348432 2.514996 -0.9227115 1.0733501 -1.9204692 -0.7437961 -1.8049207 3.2544656 2.9939578 4.0300927 0.31262875 -0.5171033 1.1395175 -0.22714294 -0.574497 -2.8003588 2.274842 -1.3099798 5.959372 0.7729763 -0.72375774 -4.501858 -0.09158778 0.16929306 1.1551129 2.3788486 -0.5781627 0.98959935 -3.4845514 0.29777873 1.4189723 -2.437811 -3.946871 -2.6620793 1.9250069 0.29233325 -1.5150923 -0.2678738 1.0801855 -0.30113545 -1.3097112 -4.1881776 -2.3148324 0.0785438 4.1923695 -1.8796254 1.2954159 0.021336073 0.26757783 2.3301804 1.1157057 0.37510636 -3.1165404 -0.2827966 3.4517496 -3.913805 1.9830593 3.8201983 -0.8443445 0.08518059 2.7674491 0.4756873 -4.207151 -0.05403365 2.947377 1.4605556 -1.8178753 -2.0916579 2.536779 0.2787324 -3.1031353 -0.09580842 -0.32954782 2.2292566 5.1330957 -5.5149426 0.34867188 0.27185944 -3.8859882 1.8317991 3.4429712 -2.404491 -7.8948765 1.6632843 -0.0706475 1.1415375 3.2791083 0.81236434 -0.030768558 -3.0281954 -0.16423082 0.1121793 -0.88717455 -3.0874858 3.2223911 -0.20534039 4.7511916 1.957136 -0.0757667 -2.075909 -0.91231734 1.0338293 2.514607 -1.0795283 0.48417014 -1.5386583 3.0492353 1.1475208 -4.310155 -2.5073862 2.7303526 -0.6640063 -3.5165975 -0.88302857 2.3855624 -0.14094219 -2.954082 1.5699728 0.37863934 1.7683024 2.4699824 1.1764601 -1.0823817 -0.5521122 -2.6582975 -0.37349832 2.0165918 -0.15901223 0.06415154 -0.5232084 0.8071075 -3.8937056 3.0539026 1.7276278 -0.04899119 -1.6635456 -1.0450782 -0.34599975 2.7279673 1.5303637 0.6233971 2.4856434 0.2076557 -0.21650064 0.68576574 0.8700465 -2.064925 2.77298 0.68143576 -2.3151655 2.156516 -3.6904335 -2.4400246 -0.7993172 -5.3243227 -0.3420072 2.4327867 -0.29149768 -0.75142944 0.2965003 1.162723 4.5963435 1.5229231 -1.0739571 0.57828784 -1.4784702 -0.7576997 0.923087 0.17681284 -0.51644456 0.26946843 -1.3720442 -0.17311755 -0.71328926 2.2589428 -0.9540775 -0.8673557 0.0687155 -2.8434856 2.044447 0.91204834 4.7974987 2.5909383 1.6770074 -2.560368 -1.5947075 1.7349626 -3.0756805 0.3481619 -1.1916564 0.3671551 -0.7628689 -2.3348691 -0.383012 -2.796581 0.20122004 0.38796943 0.22232792 2.3123682 1.846881 1.8468806 -2.3659098 -2.0416012 3.9830472 6.494178 -2.3081815 1.8265439 2.0065396 0.026193421 -0.1836292 -3.7685902 -4.1835036 -3.6916373 3.4993992 5.2178516 -2.0576525 0.89456266 0.8223459 3.7553322 0.6923301 1.7774044 0.8279175 3.7757323 -4.172142 -0.2592917 -3.9580984 -0.24364932 -0.23674114 1.852668 1.1044652	Phenylephrine(1+) is an organic cation obtained by protonation of the secondary amino function of phenylephrine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a phenylephrine.
53493446	7.6950107 5.9338155 -0.38325638 -3.569462 -6.878239 -3.9541004 -5.759453 -2.1153216 3.1065252 11.146071 12.476697 -10.19319 -3.0540473 14.787502 5.583488 -0.75976944 17.72973 -2.8274374 -11.598546 5.5440383 -3.7711077 -15.82835 -9.521969 2.278585 -9.598456 3.207028 -1.5603321 17.731794 -1.4221973 -10.333187 2.689809 1.8969157 -2.3259706 7.5045266 13.336327 0.40167195 -2.0923338 7.9159746 -5.2169023 0.0385924 -8.146179 4.8466024 19.972664 -7.924144 -3.1432774 -0.79980534 1.2989997 -1.1566601 -4.3651958 4.7400203 8.260317 -8.031492 4.8792987 1.4255048 1.031818 14.014082 -0.85616904 11.224239 -1.2264563 -1.5397053 11.35795 -10.814321 -4.19701 17.217886 -5.5435486 -4.6587563 2.9457095 5.398066 1.4306347 -4.676461 -7.2924447 0.726588 -10.873529 -2.9887497 6.8069444 -5.2326646 3.0150638 14.578431 4.703221 6.732042 -3.291361 -2.9179177 -2.0792017 10.477274 3.8517463 -6.9568386 3.9767578 -6.047017 14.539008 -3.6547456 7.3309064 -2.7418947 -6.0047297 2.5996964 -0.14606602 8.552426 -1.3579179 5.2254434 -10.119375 -3.3573887 1.9988656 -14.304161 -7.7911677 1.5981703 6.3923836 7.846061 -7.9383397 -12.112456 -4.608887 11.692721 -9.799394 7.4893956 3.6461642 -2.8034775 11.149148 -6.134816 0.036240608 -4.0171585 5.8814626 11.767707 3.594159 5.7005243 -6.0109005 -2.744717 12.403413 -14.088833 11.3320465 3.4892907 -3.2221954 10.518122 -0.02086767 2.6087265 -13.7806425 1.8532072 12.394284 7.2701955 4.214008 4.306554 15.036125 9.593288 -9.312514 0.7219247 2.2053454 5.4103556 2.3192453 -11.22189 -11.664288 5.7986193 -3.9906263 -0.6050333 -7.117958 -3.7156687 -9.897984 4.262388 6.757851 -0.9766735 5.944477 7.19153 10.534929 -5.144821 -3.8608942 2.5317879 -7.841228 -4.5826273 -14.496727 1.4153612 14.012452 3.1151533 -7.9685473 -4.2236385 3.4078646 8.954014 0.19094943 0.5229555 -3.6136994 -4.2702975 -0.25268525 8.491921 -4.561611 2.7528486 -6.2657204 4.8709183 -11.550741 -0.14211193 8.305377 1.0176742 -10.325857 4.925733 1.3760235 1.7159989 12.056042 7.0678825 5.171018 -9.699975 5.81318 0.62374604 12.669035 -1.8073865 3.1055906 3.5626366 2.8802226 3.6373227 6.4038644 11.653326 4.2420077 4.8701425 9.520609 -2.0361755 4.5240498 8.107961 0.1912971 0.7012643 -8.392056 -10.14126 6.0769906 -0.19490579 -1.084768 -3.4274843 4.0584908 4.4504824 7.272427 -7.0943265 -7.566541 -0.930353 -0.954352 -11.982416 -2.353302 3.3777685 3.104677 8.455877 -0.3144924 3.2654524 4.531425 -6.6223974 2.21822 4.5347853 4.701305 -0.56896716 -5.9223166 -15.594264 -6.2777147 0.8046952 -9.0701275 3.6174674 -9.129838 -4.655722 -1.9353077 8.492612 -6.581845 -7.2236385 1.9323225 2.7136405 -3.652207 1.0541307 1.7305586 10.316263 6.3333273 -4.5131674 3.5641282 -1.9112335 -11.380113 0.8765063 -7.564383 1.6234559 -5.1639786 -7.2623925 3.8652995 -2.432668 5.863599 -5.12967 1.1268603 0.0005247742 -5.5342655 14.722799 9.501723 0.069102556 -3.5102627 4.30651 -4.2189765 -7.4440274 -13.996435 -4.4621496 -0.91684973 1.0893583 0.25471887 -6.9835424 -14.638305 1.5055046 12.895064 5.974892 7.556017 -2.8024676 17.901459 5.5188756 -6.825475 -17.328539 2.002965 -4.4172854 4.5625987 9.345626	Fatsicarpain A is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by hydroxy groups at positions 3 and 23 and a carboxy group at position 28 (the 3alpha stereoisomer). Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a metabolite, an anti-HBV agent, an antibacterial agent and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
129626670	5.665637 6.8440814 -2.4733353 -1.5185686 -5.410509 -6.071026 -5.525908 -0.24234039 -0.62371904 6.5844345 6.8105645 -4.971288 1.3482108 9.525813 0.9152417 -1.6589363 9.103513 0.41276836 -7.7215347 5.9985266 -4.8728776 -6.6271076 -6.056068 -4.1513605 -5.9782863 1.0188409 1.857219 12.7129545 -1.2677052 -5.669587 -1.5725712 0.72093153 0.58826345 5.3424735 9.488039 1.655364 -0.12827012 3.1040647 -2.1530502 2.5243459 -4.3948503 1.4266145 8.240546 -1.3684634 -1.4062971 -1.3675212 2.8057153 -2.6420798 -3.4501352 1.2167199 6.816408 -1.2133778 3.1314588 2.151063 1.0119107 5.2012973 -0.9526354 2.0392573 -0.69680566 0.5672353 3.9545557 -2.9664776 -4.8424788 5.506876 -2.961621 0.9820371 2.9688113 4.3065796 2.5835693 -3.573137 1.1502041 3.120944 -3.9408739 -2.986676 2.46629 -6.146642 -4.1588807 8.014079 4.904967 5.2788496 -2.5075061 -4.7435236 -0.65257925 6.3261375 2.404596 -5.3242035 -0.7686494 -2.4149857 9.026746 -5.3494163 3.2865472 -1.3617885 -1.9493585 2.7854683 -4.0251575 3.8400502 -0.94362843 -1.3868245 -4.99358 -0.96112376 1.600087 -9.299038 -8.115971 -1.1601057 4.084769 2.5539057 -5.5601263 -5.556712 -3.5468507 6.1829605 -5.2300854 1.1694746 0.7795614 -2.481326 5.082177 -4.1676 -0.3404969 -0.32697776 4.7639594 7.177985 3.3568168 -0.23887293 -1.9672482 -3.7444217 6.942933 -9.109702 9.403059 4.79438 -2.7337267 7.5165663 4.264711 0.15592445 -9.339844 1.6830981 9.328506 3.1930952 4.76055 2.3755686 7.9503913 7.603055 -3.972766 0.19373879 0.48201972 6.4827924 2.723361 -4.6102986 -5.9840617 4.9110284 -1.8886957 -0.47819006 -2.3602726 -2.7560427 -7.217299 1.22788 3.434557 -3.1340418 4.9960556 2.1735618 4.6793795 -3.7431817 -6.2353983 3.9914947 -5.0141196 -3.3242342 -5.536284 -4.1457734 7.499033 3.0496194 -3.4238927 -1.9392512 -2.0629568 3.3358276 2.103314 1.004688 -2.185246 -1.7793397 0.7969715 5.3565655 -0.12777144 3.567601 1.8892486 2.7543807 -8.67054 -1.5134628 2.860106 -1.3437232 -4.348264 1.1842685 1.3500516 1.1286561 6.8900547 6.1730185 6.520895 -3.6978407 -0.42887256 3.1722631 7.582679 -1.040392 1.7226679 1.89528 1.1852432 -1.778413 3.3930473 5.7625003 2.7755136 4.2712336 3.7190292 -2.9875937 2.60236 3.3559036 0.30288148 1.5392382 -0.0487926 -3.3728633 6.0352836 0.15804645 0.07358833 -6.0647078 -0.14936912 1.8664023 4.023028 -3.40361 -4.9883547 1.972216 -2.4968224 -4.226856 -0.64439213 -0.6957289 -0.51663876 1.6000946 -0.0038651414 0.86072934 4.8190007 -1.6886923 0.7277308 0.62902516 2.225287 -1.0168331 -1.1368462 -6.799119 -4.1165495 -4.6934185 -6.0665793 0.8530441 -3.9052699 -1.7543037 1.4268401 5.020946 -2.2351325 -2.7920756 4.859464 2.9987428 -1.8396919 2.4369438 -1.7735243 3.7624452 7.0935717 -3.5618231 0.7796023 -1.4067752 -4.0854425 -1.7996821 -4.716398 -0.5808084 -8.023612 -2.606681 2.6149576 -1.2501013 4.337683 -0.29797995 -1.5819049 -0.47608137 -0.4273513 8.984196 4.048281 -0.5390541 -0.5706423 -0.2822648 -3.1417098 -6.331797 -10.639341 -2.485583 -0.8731102 0.67688096 0.55506754 -5.6067257 -6.6077824 -0.97585666 7.8730884 4.2835407 2.4816768 -1.5273799 8.592899 0.38288373 -1.075526 -7.061279 2.55705 -2.048261 2.4824767 5.3613305	(2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oate is a steroid acid anion that is the conjugate base of (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. A meta-cleavage metabolite in the estrogen degradation pathway. It has a role as a bacterial metabolite. It is a conjugate base of a (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid.
450233	5.7820816 8.640543 -3.9394755 -7.1942883 -3.4049594 -3.5994136 -7.8848844 7.0513706 -6.762402 3.469213 3.4606376 -9.550824 -4.913432 6.502369 -4.158338 -1.8300723 10.434026 1.9026709 -3.0813744 7.267311 -5.764539 3.2133055 -12.846683 -12.791265 -0.022276059 0.6364971 3.5384352 12.442948 -7.4898243 -5.330781 -0.82107824 1.1750585 -0.25764927 9.058362 2.286032 2.641429 3.1584165 7.992546 -2.6114998 2.145363 -10.543373 -2.265264 7.4022 2.434253 -7.2456746 4.579801 4.7986555 -7.3124213 -2.5572767 -0.7537322 4.915314 2.6838696 1.0628242 1.7314659 -3.7791138 2.8947797 -0.33436272 1.1003805 -3.8120608 -3.5268378 8.182322 -8.545172 -0.05533603 10.395489 -4.1169667 2.7746406 -1.0395043 -1.254045 3.0217295 1.8370328 3.0780938 0.7756034 -3.8316813 -2.4259498 -0.6974971 -3.5732288 2.5152369 11.132529 7.6189837 7.297565 -8.086504 -11.518719 -1.0822986 8.197573 6.6776056 -10.223497 -0.42930552 6.200653 13.065336 -6.8168197 -3.375253 -1.1658688 -2.519603 3.33631 -7.667298 8.221507 -8.711861 -3.991439 -5.9237766 3.5131514 1.4713526 -8.287124 -10.339591 -4.8243575 -2.9433868 2.4827445 -5.655217 -1.5666151 -2.971666 6.8410826 -0.55487734 -0.42140087 -4.1305647 -0.5698296 9.722154 -7.0965595 -2.123187 4.5954504 3.867643 8.215959 -1.3791164 0.86025846 -6.593345 2.6008005 2.8580735 -7.166677 9.662767 10.245336 1.1726756 4.7747107 4.285404 0.30551353 -16.526917 9.534845 10.640748 0.7119317 3.0232382 2.852493 12.871047 2.5570812 -3.3808682 -0.36816406 5.522445 6.7261577 7.7915173 -6.9324102 -9.480582 12.691503 -3.0034435 3.8008862 2.232073 -3.1952255 -3.043933 -1.5643554 -2.178177 1.5184783 5.550824 6.789257 10.6444025 -0.83711827 -11.554308 -3.100286 -14.027723 -6.0284214 -5.7126074 -12.182089 18.031021 5.9615345 -2.78949 1.073488 -2.8724911 -3.018144 9.355913 -1.510088 0.6312525 2.329393 5.465142 7.826666 -9.239385 -0.6018461 7.8187613 -1.2891747 -6.784936 4.724996 7.461111 2.485413 -0.25192422 2.9361238 -1.392623 6.365436 14.03967 0.8590472 7.240387 -2.7452672 -7.5473757 3.1637263 2.0166652 1.2837223 3.8765092 0.7785405 0.84968376 -0.79434747 -0.028216302 4.324097 1.663682 3.8431551 7.8490233 -1.4566909 0.6194916 8.609437 5.911729 -0.8982066 0.5625623 -0.024484292 11.542212 -4.7458844 -1.4961313 -11.879156 -0.3373506 3.0305932 5.7411227 -1.4235613 -7.989826 -2.7736526 -8.7344885 -3.5226953 -2.7576797 1.0629091 -4.869975 2.7923126 -1.8894823 -4.3049426 -1.5476226 -0.994637 3.041102 4.090443 2.0930994 2.8186398 -2.5291402 -2.8361185 1.8706963 -7.234926 -11.342355 0.8072597 -4.228548 -6.483151 1.5072843 3.9712987 -9.120365 0.33919975 16.720781 4.5820837 5.166359 0.15766183 -5.2363067 1.7022254 7.86534 -5.993974 -1.8626136 -10.512388 -1.0402007 -5.0152407 -3.0893881 4.457462 -4.630624 -0.98290586 -1.5258663 -4.8372574 5.9822106 2.1956244 -4.8649707 3.8392293 2.6396549 6.749941 11.525159 -3.9767346 -10.429238 -6.17024 -14.006073 -4.4043593 -11.678402 0.5012641 -1.8991389 -2.81114 2.888493 -4.876685 1.8761678 -1.9244925 3.3721988 -2.941243 7.209353 -7.5579176 12.097273 -4.575785 -0.4923836 -11.096415 -0.15416822 -1.7228941 4.550185 6.0751796	TETA is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 8 and 11 of a fouteen-membered ring are each substituted with a carboxymethyl group. It has a role as a chelator. It derives from a hydride of a 1,4,8,11-tetraazacyclotetradecane.
11293291	5.238375 6.4680896 -2.6866794 -1.2406764 -5.072249 -6.370954 -2.878826 -1.2662331 5.7455287 5.9247537 2.0023413 -3.408894 -4.815353 10.997711 -0.8773033 4.553585 10.164593 -1.7505059 -11.454313 8.885863 -4.5495534 -9.803024 -9.260306 -0.70349604 -7.157531 1.4287765 1.9833074 9.782204 1.5302311 -4.161177 1.9667399 0.14853676 1.2323608 7.7219296 11.266396 -1.255677 -3.2221007 4.2684264 -6.692676 -1.0821731 -8.821163 4.729102 9.924491 3.9571898 -1.3890164 0.86520797 4.2822504 -0.7021293 -3.9951046 2.987225 5.729975 -4.8975964 5.158908 0.0045024157 0.49238092 5.0373507 0.014278732 7.173499 -3.8894415 -2.175937 6.7235923 -4.449162 -1.7192025 11.647205 -5.445138 -5.3061814 2.0794854 5.441226 -0.88406557 -5.8871226 -4.4058294 3.6648517 -4.3222294 -1.2447605 5.1745143 -7.7303233 -5.803922 10.622257 7.235359 5.437969 -3.0476918 -7.242675 -0.40761328 7.654481 2.1277242 -5.7708483 6.9608026 -1.6609108 11.561783 -5.8967013 1.7918808 -2.7084315 -2.747767 2.6304586 -5.986934 6.5556073 1.6500632 -1.2109958 -4.174304 -3.4586477 3.1132503 -6.8904343 -11.262348 0.070322245 11.922754 3.2952175 -5.5430765 -4.988994 -6.2902083 9.27542 -6.359619 0.04332416 6.385448 -1.4590871 11.784013 -8.158455 -0.734888 2.2468078 6.0602164 5.873871 1.9163132 -0.6024014 -7.736238 -2.2058969 8.460763 -11.252095 9.366564 5.6696 -5.877426 8.836012 1.5950248 2.3887398 -14.630399 6.225828 15.558484 0.9797904 9.140404 0.60437185 6.8664103 10.522274 -4.27942 1.3507328 1.3915923 2.714516 7.610552 -0.9641304 -8.689397 12.175246 -4.8574758 1.3955814 2.397673 2.2402458 -6.82558 0.4406451 2.768529 -1.3720268 11.231991 5.3635488 7.3805666 -6.657884 -10.287094 -1.4377271 -12.541492 0.4461941 -8.9834385 -6.4489517 17.36681 3.910449 -7.639316 -4.9264364 -0.33772406 2.8464086 8.283868 -1.4211506 -1.2562623 -1.4160117 4.8776793 9.474407 -2.6132882 6.854644 -2.3209443 3.7631009 -8.404226 -0.04791096 5.1879835 -2.4402993 1.7944055 -1.5153602 1.0783086 -0.69234735 10.691187 5.182829 5.521365 -4.315979 1.4236206 5.6885285 4.9961734 1.4258294 0.5725043 3.8670335 6.704007 -1.3349015 4.6660604 6.041359 7.934994 6.112829 3.647564 -4.02426 1.8987654 6.432844 5.721883 0.44496268 -4.1410027 0.75798595 2.5688112 5.6923637 0.25870568 -3.6536245 -4.6999764 -2.0612478 4.279092 -9.100538 -1.4864331 1.3769715 -2.288426 -8.039453 -2.5985684 -0.759001 -0.09980959 -0.10800943 2.5223768 -0.6191993 5.205784 2.8027472 -1.2384996 1.7981038 1.8100448 2.3409712 -1.6310648 -6.940076 -4.5635977 -6.6094584 -5.6536255 4.590651 -0.5328579 -1.0521202 1.1695118 4.2815123 -2.708606 -4.2087445 6.229883 2.5990865 -3.474352 3.9811175 -0.0018262714 7.214274 4.1556935 -5.8760843 -1.8832868 0.097831994 -6.3157144 -2.2363603 -4.772946 1.3827765 -4.577782 -5.3710985 2.6173549 -0.6152521 6.444872 1.7379878 0.887239 0.50117534 -4.2830143 4.3589315 11.664504 0.6876137 -0.10710004 -4.3709574 -3.961089 -4.637478 -5.48226 -6.4635 -1.946118 2.5031574 1.2294526 -10.257688 -8.748477 -1.5934289 7.380363 3.0023632 1.4712555 -8.735869 17.89392 -0.8063171 -1.1223891 -14.541068 1.3064998 -2.3479798 4.50709 5.528815	Rostratin A is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a lactam, a tetrol, an organic disulfide, a bridged compound and a secondary alcohol.
7248	1.2259643 2.9588118 -2.5848842 -2.002935 0.64282703 -1.7258838 -3.5585203 2.1369257 -0.4348784 1.587738 3.2352512 -4.4956665 0.9494399 5.558247 1.498674 -1.6206743 2.3521366 -1.2441666 -5.624508 1.5675678 -0.8145009 -1.749432 -0.14864701 -1.1916318 0.71723926 0.07711828 -0.6879076 3.2166097 -0.93998885 -3.316576 0.42065474 0.5051548 1.6361259 3.1252234 0.3084733 3.0564857 0.1395508 1.8189248 -0.103550136 -0.8014351 -0.0024638474 2.3041534 2.067221 -3.330502 -1.3872012 -0.24950978 3.4561596 -1.4627235 0.95999694 2.1545029 2.0019436 -1.3080655 0.66309917 1.4419553 -1.1832588 -0.5075681 -1.097276 -3.6388838 -1.6279116 -0.5721116 -0.18545231 0.091399565 0.1498711 -0.7168007 -2.2086754 0.4596702 -0.5343698 2.353737 -0.9302349 1.1520888 1.16203 0.9086367 -1.4349966 -1.4733632 -0.57706416 -0.36284158 -2.2533715 1.931724 4.413483 3.344483 1.2735144 -1.5201185 1.0488681 0.8198721 -1.0392947 -0.30232388 0.42642254 -0.5651646 2.4416237 -2.3195286 -1.7590816 -1.3970885 -0.14349397 0.3540119 0.45511708 1.3594333 0.93141824 0.8947212 -2.5180578 0.27300537 -1.933603 -3.7212112 -2.2828689 0.3103752 2.088706 0.24336103 0.81152076 -3.309111 1.8734542 0.24931842 -2.4456668 -0.60500157 -1.3094828 -1.8184084 3.6524248 -1.1397074 3.2358818 0.39398962 -0.18667477 2.2873666 1.1215105 -0.36290318 -2.294449 -1.4768931 2.603702 -3.1252487 2.8176775 0.9825872 -0.024827 1.685352 2.3673816 1.1782413 -3.2501028 0.3496542 2.618494 0.9336155 0.18636726 0.08388078 1.941864 3.8485122 -0.47044978 -1.0545075 -1.9396434 0.68214655 4.7353373 -3.1410303 -1.0793442 2.1498854 -3.2701812 0.73281294 3.0732524 -1.7070627 -5.918743 0.31340367 -1.3803263 0.27464026 1.6380639 1.0557506 -0.3120396 -3.844863 0.12500513 -1.274738 -2.9151025 -1.1786172 2.8355641 -1.57656 3.4084573 3.1872282 -0.7129409 -0.8402426 -0.25260937 -0.5689085 3.4245448 -0.5640539 1.2352054 -1.5921233 2.9027314 1.4920776 -0.34882158 0.4302296 2.8095145 0.18231903 -1.5347989 -1.6715558 1.7270924 0.6844187 -3.1991482 0.8284842 -0.15432097 0.6540665 3.0257778 -0.48009664 -0.8262154 -0.9838686 -2.8207397 -1.1440247 -0.9105102 -1.7133956 -0.17412597 -0.9687184 -0.03012506 -3.500841 0.39533794 0.669389 0.15822694 0.83800596 -0.12102967 -2.2799642 3.6350675 1.4854398 -1.3160454 4.1300855 0.5913461 2.3049812 1.1181462 0.44991907 -0.20530039 3.4831188 -0.33296782 -2.3251295 0.63170433 -4.4535522 -3.9540548 -0.57460964 -3.2882612 -0.55675757 3.220964 -1.8971099 0.4623463 -2.794045 2.184857 5.8655047 0.04158053 -1.553109 -1.917072 0.3194975 -0.8501871 0.37723774 1.5001851 -0.57907265 1.1333693 -2.3931556 -1.0316352 0.7836308 -1.7774597 -2.1442554 1.7189946 0.256768 -1.5255282 1.471078 -0.40347826 3.023131 2.032681 -0.2903209 -1.0364431 0.6984041 0.7513252 -1.0571783 0.36521623 -3.7277706 0.041676432 -0.12376848 -2.5178256 2.702445 -3.0499005 -0.17190577 -0.42722377 0.08517291 -1.6213256 2.5592191 0.46429446 0.20182759 0.43677092 1.7196789 3.1747966 -3.7171671 2.5028887 2.540136 0.71537006 -0.12921348 -2.391822 -3.2759237 -1.2362103 3.3531406 0.9454691 -2.318506 1.4826953 0.86036515 1.7173069 -0.33415368 0.33383536 0.21143702 2.6575248 -2.613659 -0.28976363 -3.089922 0.29859793 1.1455874 -1.6833298 1.0594685	3,4-dimethylaniline is a primary arylamine that is aniline in which the hydrogens at the 3- and 4-positions are replaced by methyl groups. A low-melting, crystalline solid, it is used in the production of vitamin B2, dyes, pesticides and other chemicals. It is a dimethylaniline and a primary arylamine.
11507	1.1801745 0.4402999 0.15636101 -2.1161988 -0.040375352 -0.5011639 -1.4942507 0.52342165 -2.6609166 1.0897862 2.1061 -3.939925 1.0165924 0.95964336 -0.661885 -1.4937407 -0.6003057 -0.8250943 -2.2372775 0.06261808 -2.4193869 -1.0709306 0.30041724 -2.419486 -1.1486893 0.08684704 -0.06796049 3.0073717 -1.6883836 -2.1956658 0.57769 -1.7295942 -2.021734 1.9684898 2.5634713 1.3586298 -1.1000981 1.5096937 -0.48642394 1.4490432 0.024636626 -1.7037808 -0.34713793 -1.4285543 -2.4105597 -0.30606616 -0.019726455 0.75414103 1.1986421 2.4097989 1.1856086 0.300182 0.63712883 1.7396816 0.06728354 -0.96043575 1.3032193 -0.6220964 -0.62307775 -1.1586868 -0.8939121 -3.488804 1.71332 4.488163 1.0662055 0.8525146 0.88331974 -0.45307347 0.2810378 -0.041977525 -0.90035933 -0.20282805 -2.6077511 -0.04945121 -0.4245009 0.16559193 -0.49485642 2.3270617 0.52028704 0.5619875 -1.152434 1.3742691 -0.17533459 2.6153798 0.71536237 -1.0234023 1.3071933 -0.49336663 4.1160583 -0.9377935 0.5125233 1.1335394 0.17407127 -0.77011436 0.35315698 2.051397 -0.11622929 1.3966128 0.84865874 0.9369108 0.4323396 0.5893762 -0.9546327 0.05994142 -1.4867672 1.3061987 -0.16482894 0.743886 -1.06401 2.2520602 -1.4167933 -1.0929393 -2.75209 -0.939582 -0.30147126 0.32123163 0.0681268 2.109153 1.6907474 2.0672224 2.3672109 0.9280226 -0.85043436 0.52957237 0.5183267 -2.759107 2.3437696 2.6981106 0.3587724 0.78069526 3.780855 -1.0924296 -2.8042502 1.9001906 1.0729887 -0.23245673 0.29716772 1.1603304 3.5532656 0.17891861 -1.9634062 0.16958922 -1.515144 0.6281321 1.509105 -3.7311075 -0.73053354 1.1478399 -1.1781163 1.005157 -1.3468504 -0.36586332 -3.4391255 1.8897972 0.26058364 -1.4045929 0.7735945 2.1471987 2.707288 -0.6654068 -2.02813 0.39216962 -1.347914 -2.5473428 0.9087676 -0.032312028 1.7835182 2.189303 -1.8445748 0.71105343 0.85182613 3.9644141 -1.0840843 1.4439712 -1.6956837 -0.71873355 2.8588903 2.6036994 -2.8036017 -4.3858166 0.61482793 0.8219888 -0.9383795 0.8406904 2.4131944 0.60329604 -0.93823695 1.0120075 0.8949325 2.299724 -0.13725781 3.4502118 -0.8543311 -0.6500486 1.0599545 -0.6516205 0.69479823 0.9713615 0.75933075 0.8848523 0.21110386 -0.048120305 0.92477405 1.9166889 -0.5926626 -0.48650682 0.46782336 -0.3534463 0.60068595 0.9395243 -0.95144725 -0.89777267 0.5073402 -1.22016 -0.16085672 0.6536184 -0.40284583 -0.8112993 0.82409835 -0.56558114 -1.2183222 0.46393138 -1.5477945 1.3373879 -4.246008 0.7711002 -1.5724391 0.3454932 -1.2960092 1.0621905 0.719083 0.20561792 -0.498385 -1.9351579 2.1992922 0.3537912 2.18145 -0.49368235 -0.6510978 -0.494842 -1.2512834 1.1552979 2.2243745 -0.21089587 0.8672519 0.7326851 0.31669453 -0.7269784 -1.6966009 0.295103 0.9417803 0.08077115 0.023949668 0.2995773 0.2917882 -1.1138415 0.84499246 0.32130378 -1.040275 -0.21910541 1.0238805 -0.005836904 -1.5753397 -0.8336418 2.220479 1.5076673 0.79802644 -0.63858354 2.2810361 0.21949512 0.6176253 -2.7592614 0.092321664 -0.19318055 1.1120664 0.12195205 0.37557882 0.9689137 2.0936847 -0.7423719 -1.9245797 0.64042217 -0.41566396 1.7085181 2.5019267 1.0709817 -0.02718316 -1.095024 1.2335721 1.0218451 2.6409569 1.6506338 2.0899634 -2.1407816 -0.44696987 -3.466538 -0.2704825 0.5844617 -0.6050519 1.4182141	3-methylhexane is an alkane that is hexane substituted by a methyl group at position 3. It has a role as a human metabolite. It is an alkane and a volatile organic compound.
122198210	8.284584 15.58614 6.2497864 -12.440059 2.726944 -11.265434 -9.975242 8.23533 -13.13886 11.428361 22.003813 -12.781234 6.6846986 -1.0134059 0.43867704 -8.043078 2.7788978 13.858058 -21.348198 1.8448162 -8.025862 -4.350626 -0.37892485 -21.48145 -9.796044 12.419486 0.88800144 21.45232 -11.939047 -11.889884 0.62086076 -11.060962 -6.956684 9.450119 22.712378 12.548033 -4.3250527 24.105734 -2.3210118 9.597394 -1.3097123 -19.857815 -4.6529975 -7.5583425 -19.285698 3.5429451 -0.47073433 4.9852977 -4.5330577 9.217428 19.451536 8.422352 15.031573 10.825708 9.253963 -15.834825 -0.120911516 -1.6341214 -1.9941759 -8.452889 -0.6173409 -20.365232 0.94014966 25.554028 9.838951 2.708358 2.3499064 -4.5455046 11.997155 -11.537409 3.8638089 -2.1604815 -10.617683 8.606919 -4.0447855 6.2639704 -7.6373925 16.218987 6.3883805 5.3989744 -10.66103 -1.1878256 3.2489283 16.32138 2.6880138 -1.0876582 6.148982 5.6739717 24.904337 -14.3218975 4.861163 9.260973 14.861372 -5.8356504 -5.5610557 -2.0604224 4.5511627 -0.89658993 10.5900955 11.076488 11.493474 8.511672 -10.758841 -2.8354688 -18.296679 9.2894 3.6996682 -1.0854033 9.4047575 18.833563 -11.38221 4.381119 -20.674767 -4.834695 2.8639307 4.679401 -12.331943 8.34428 14.786025 16.653538 28.823877 3.2439997 -6.335331 -0.11119643 15.014221 -37.837963 20.03289 26.753424 -2.2156737 19.89457 21.866844 -14.793966 -9.382312 8.934236 16.963772 -6.112805 9.303177 3.323287 25.829432 5.856354 -9.215956 0.73845065 3.1944456 9.479942 21.840635 -30.655872 -5.996357 24.6314 -18.034685 0.6097958 3.7477562 0.8237045 -18.64792 2.931638 -6.9546013 6.9529405 7.142163 22.11167 30.808962 -4.541638 -21.456234 8.269406 -9.762649 -12.900985 18.777647 0.4707889 9.273139 19.205593 -11.982307 15.103557 8.498612 18.156057 -2.4883716 2.4486263 -3.2301817 -0.089165375 28.342655 7.17963 -16.313349 -18.719957 0.95121026 5.8498125 -8.860663 -0.19112146 13.936112 7.1819324 -4.5886664 -0.72281545 10.749425 14.713103 4.03058 27.741096 -1.8049641 -2.6805148 0.08017327 6.6548777 7.2865305 10.550736 9.402818 5.515771 -10.903955 0.4658742 7.1926174 5.0567284 7.585035 -10.389092 0.8964999 -4.816991 3.1685805 1.2235115 -10.654813 -0.0647375 11.064358 -18.766779 0.64079773 -4.356022 -4.398759 -7.2451987 19.216526 -7.20928 -8.2125435 15.599297 -11.375162 8.797121 -34.88721 5.5406384 -14.258738 -3.0006804 -10.758829 12.056425 5.9820094 6.538185 -5.9234686 -11.378646 5.5409555 0.20250672 25.058735 -3.645238 -12.927853 -4.7730803 -1.2377825 -3.024164 6.288179 -7.6914907 5.503 7.8252482 -0.66476536 -1.8745694 -7.2999234 21.718485 13.591716 0.2059413 -0.32085598 2.103224 7.150607 -7.299297 14.577836 -14.776053 -14.822531 -8.777909 8.298131 -9.205493 -2.5323472 -10.055325 12.806156 0.48075983 6.439811 -9.421504 16.62833 -6.455232 -10.643518 -4.0702815 3.180621 1.5934961 2.643714 26.64028 -4.0915747 -7.4036684 15.698691 -7.401492 -8.049758 2.5633578 -11.293164 -1.2599611 18.353199 11.7597885 3.6697311 -9.691958 12.74437 11.965894 13.460429 5.353505 11.585596 -3.548876 11.499945 -8.409942 4.4187546 1.7301984 4.3309236 7.867831	1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z-hexadecenyl) and arachidonoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine.
3083664	-0.32942513 2.495135 -2.332957 -3.776158 -3.3279572 -2.1365366 -1.4359505 1.7675439 -0.58447665 1.1949246 4.363636 -8.01321 0.48393393 8.215644 0.81164956 -2.7718453 0.47955716 -1.3195189 -7.2888002 2.8284383 -5.498833 -2.2467804 -4.909997 -2.711175 -2.1817503 -0.88309824 0.3154777 6.237084 -2.5254939 -3.7728071 0.76598406 -3.069747 -0.20850468 3.1596007 4.286389 2.1475265 0.46446344 -0.08894783 -1.9363772 1.4892235 0.20521969 -2.5110505 -0.80709267 -2.711786 -4.3051367 0.11001134 4.364621 -1.5358105 1.0174245 1.30061 4.0600677 -0.5615983 1.5122894 3.9781191 -0.5550847 -0.42218983 -0.18984212 -2.6262975 -3.0185792 -3.5887907 -1.6938202 -4.178756 2.260789 4.0560226 -2.112265 1.7805898 2.5914626 2.2290814 -1.6829869 0.8493509 -0.026024535 2.2199068 -4.8273797 -2.8778088 -2.3285317 -1.7695112 -2.9182866 4.1811996 4.1141143 6.1549263 -1.1373254 -0.4890389 -1.1414309 3.4002864 0.020384608 -1.2953938 2.1998172 0.47050378 7.2404227 -3.3135867 -2.6607194 -1.0464841 -0.064427264 -2.191721 -1.4684073 5.0756927 0.35124463 2.983796 -3.0527062 2.0717058 1.4557017 -2.4043272 -4.2157865 0.5505181 0.885406 -0.5619873 0.40876612 0.75552785 -1.2089186 2.1448758 -1.5435534 -3.0627828 -3.4176831 -1.5889308 1.6733006 0.088034734 1.6095009 0.5792717 2.258036 5.4868646 2.154956 0.26628238 -3.2747123 3.0690567 0.7554649 -4.991701 5.477676 5.2432833 1.2098066 1.0319145 7.4870615 -1.5776584 -7.1522064 1.1413745 5.273031 -0.0029208586 1.4473381 0.5187223 6.2890854 2.9143195 -3.1326237 0.3154007 -0.9725783 3.6247041 4.7947993 -6.2019873 -2.6262758 2.9663568 -3.3009408 -1.1946492 1.4316832 -2.2927196 -10.621202 2.494931 -1.191911 -3.1213205 1.9108187 3.1358504 1.3669025 -2.2843845 -0.9514997 2.0087495 -3.8955207 -4.903635 1.4834557 -5.03717 7.3448935 2.4706182 -1.7366387 -1.0845695 -1.3351234 4.1136856 2.307093 -0.39851606 -2.2058535 -3.0466537 3.7291336 3.9374166 -4.3726726 -4.7390504 3.3614604 -0.6311813 -2.428386 -0.94466645 3.567549 -1.0343199 -3.907919 5.4960127 0.41808337 4.07626 5.3717165 5.7128654 -0.13750175 -2.71622 -1.3880353 -1.1286881 0.24674818 -0.05197178 1.40771 0.29534996 2.0039847 -3.1017141 1.1063762 3.3752089 -0.7475278 1.4693627 2.8654566 -2.6360283 4.1184554 1.0657165 1.0958872 1.0235286 -0.5701102 2.344999 0.34041354 1.0503296 -0.8667716 3.260374 -0.3879555 0.30718476 -0.17789884 -5.5855813 -2.2017658 0.27504635 -6.2811584 -0.951032 1.8604505 -2.6064446 -1.6554062 -0.051331066 1.8078445 3.612883 -0.13353194 -1.8955207 2.871549 -2.4316251 -0.13934301 0.43510342 0.84569144 -0.300842 -1.9779669 -2.9999874 -1.474104 -0.33628348 3.0141895 0.3643855 1.0991142 1.1599914 -3.060628 0.14061083 2.492063 3.0420551 2.6075673 2.828122 -2.201885 -1.7561516 1.4051671 -1.9431443 0.06601071 -0.73410296 1.446325 -1.9924761 -4.0820107 2.575432 -1.1881821 2.72522 0.80538493 1.3714013 2.2024755 1.7897173 2.412106 -3.351188 -0.94873714 5.424021 5.90045 -2.3145123 4.982953 4.156169 -1.9291853 -3.3144205 -5.5344696 -0.54098475 -5.2036133 4.3797784 6.5406137 -1.9578454 -1.9358498 1.224569 2.9413805 2.2952385 4.5604234 1.6858803 5.37124 -6.3003926 -1.221425 -5.1431365 -1.4591336 1.6633174 0.8988589 0.78457594	Pulcherriminic acid is a pyrazine N-oxide that is pyrazine-1,4-dioxide substituted at positions 2 and 5 by hydroxy groups and at positions 3 and 6 by isobutyl groups. Formed by oxidative aromatisation of cyclo(L-leucyl-L-leucyl). It has a role as a metabolite. It is a pyrazine N-oxide and a hydroxypyrazine. It is a conjugate acid of a pulcherriminate(2-).
91855345	-3.2503183 23.190853 12.926127 2.0231392 4.524179 -57.249104 5.130649 -1.7736669 36.31876 8.732864 -4.644621 -15.139279 -26.269205 22.372343 13.881166 -5.4304686 13.822812 -20.88166 -69.825325 31.126764 -14.727573 -42.16335 -29.371767 -14.563077 -30.190649 9.523171 4.8852706 14.821423 5.7622995 -17.341627 3.7355995 -1.6788552 10.640107 24.508995 49.63075 -0.045964245 -10.97765 27.435936 6.4561067 -0.34583598 -34.361233 9.861489 -4.976493 4.8775845 -8.816163 1.4913561 -1.1643721 15.042969 -2.3492208 57.409588 19.2325 -7.0839424 25.287449 -0.22099972 43.242374 2.8515844 -10.416324 23.777155 -8.637849 -3.1256928 11.159282 -21.473955 0.24265689 15.994559 -14.8984585 -2.0248387 9.028832 11.821521 -3.9047308 -24.576529 3.5301595 13.312238 -22.725395 15.489194 4.5758114 -14.608157 -43.359703 34.07778 -7.4307475 6.515401 -22.384521 -21.581688 -11.81401 6.2401266 11.745418 -3.6492558 26.849154 7.491728 19.170828 -12.689102 -3.1602201 -4.359445 0.7036854 6.190662 -2.1017573 -13.751362 26.22651 8.451505 0.84265536 -10.122697 23.808384 -0.89263076 -37.23824 -0.90376234 27.250912 13.032282 2.4732099 5.0537553 6.319009 10.308903 -18.045286 16.535696 13.451606 -7.4709764 40.84862 -25.109076 -13.1303005 11.35916 30.894617 18.956268 27.965544 6.53845 -34.585335 -11.407021 13.002738 -56.12775 41.18927 21.421057 -35.46465 23.117252 -1.7494754 9.929244 -28.261768 38.409523 62.10245 14.009438 18.372065 -7.3413415 36.778305 36.756195 -20.55772 2.511229 10.797913 8.348227 61.93592 -17.048927 -23.277584 42.56438 -33.76679 7.339688 29.794256 9.956188 -25.710018 9.137371 -3.4234757 21.682362 48.26815 25.91657 51.687157 -13.233433 -48.1576 5.0457225 -20.777294 -2.3215728 16.642143 -6.6815233 79.57065 19.80912 -23.447294 0.031454608 23.451914 29.599964 22.032837 -9.381495 -6.443039 6.3642826 33.47648 29.40502 -7.096385 0.20289665 -30.316473 6.1859045 -29.384607 -1.243527 5.8574286 -10.465059 11.979485 -25.529325 4.902989 -6.4481144 19.323536 15.041938 6.222107 17.537275 3.7748137 22.446428 2.4968946 3.7750008 5.0801306 4.3518186 1.0206234 -3.7233431 15.011243 34.170303 15.4572115 -3.9654148 -9.958033 -0.25690523 -2.528628 22.477016 8.084336 -6.630049 -23.844212 -11.033132 -15.927555 23.78684 -6.1671147 1.9973187 14.8960705 -20.675142 -6.4680214 -6.8436384 0.106967464 24.67694 -9.133465 -28.373434 -28.69784 3.7183695 16.089502 7.8747897 3.384524 5.8072805 10.4513855 6.144285 -8.485555 2.718073 35.370224 -0.111993894 -35.85626 -17.481827 -12.469201 -9.926568 -4.976442 -2.5849102 26.250048 6.8567863 2.7313304 -22.29838 -4.4929557 -6.2580214 7.3977795 10.017504 -16.883808 16.752188 21.179424 28.717773 -1.4897003 -42.481617 -21.651253 10.117661 -22.267914 -13.945536 7.786396 -0.52972674 6.1551995 -12.6487665 22.163176 9.935249 21.44866 -2.2117612 0.52509093 5.106075 2.3003957 -0.34642088 41.817524 43.321747 -1.6221273 -19.559439 20.491375 16.986242 6.54081 -12.618159 2.9579055 -2.1133757 26.06882 -23.446478 -16.44231 -15.415314 31.909492 10.46296 8.067417 -15.387501 49.72619 -2.0799356 14.008782 -36.01001 -6.030335 -11.729205 20.819244 11.8622465	[alpha-D-Glcp-(1->6)]6-D-Glcp is a glucooligosaccharide consisting of six alpha-D-glucopyranosyl residues and a D-glucopyranosyl residue connected in sequence by (1->6) glycosidic linkages. It is a heptasaccharide and a glucooligosaccharide.
10415411	2.4280858 9.869742 -2.7176201 -9.818766 -1.4448173 -7.9482427 -8.088456 7.7388177 -6.028851 4.741974 11.512443 -12.90938 3.5324075 7.746322 1.6178516 -6.226892 4.705856 7.7614274 -17.564905 1.3614322 -5.625918 -5.5313683 1.1623876 -14.101279 -1.2295326 3.6254885 -0.03347761 16.048443 -7.8689017 -9.255404 -0.46643963 -5.065568 0.62413275 7.9252005 8.377223 10.280319 -3.251402 12.723955 -1.8098873 5.5484147 -0.16818734 -5.732144 0.2158179 -10.099669 -9.070188 -1.3671794 4.9385667 0.35035264 -0.40218627 7.994557 12.068231 3.75626 7.297888 9.925245 0.69449866 -6.9876933 -2.1680653 -7.3481755 -2.0954256 -3.7391975 -3.9446518 -8.401982 -2.7487988 11.774928 1.1818635 3.006785 1.0251373 3.1176848 1.7027214 2.2659411 1.8858525 -0.1433042 -5.9421186 3.326353 -3.2783213 -2.501624 -6.8156843 13.402282 10.533831 11.3267 -4.840789 -3.696298 2.036356 8.564322 -0.033499405 -0.36670524 3.404996 -0.7155596 18.088219 -10.438861 0.625824 0.28044203 4.9459186 -0.6398996 0.1300304 2.485513 3.2633414 1.2163815 0.06784912 6.8621526 1.3177686 -2.881755 -11.20028 -2.5157995 -2.9359605 3.7577298 1.5630426 -3.714787 4.3558183 6.994201 -7.061397 -0.310079 -12.549938 -4.015107 6.392752 -1.7554848 0.27318588 3.3901675 7.09332 14.696331 13.321999 1.7475431 -9.056454 -1.3647357 11.389838 -20.111387 11.793457 14.025052 0.05403291 9.183763 16.259277 -6.020498 -10.495496 2.76151 14.519146 1.051563 2.0349827 -0.18318573 13.289417 9.164377 -9.3415365 -0.5592409 -4.3327465 7.6317687 16.543644 -19.216507 -6.9173746 9.902911 -13.838829 1.2761647 9.441416 -4.2402153 -21.495253 5.577977 -5.093329 1.7531955 8.467799 10.543437 11.034231 -8.993551 -9.831754 4.3214364 -8.192284 -9.691272 11.725215 -2.1594322 12.12273 12.899658 -6.9614315 2.1800013 2.0272715 7.908194 3.4578302 -0.43572366 -2.3117375 -3.3048954 15.701518 4.759982 -13.419713 -8.363127 7.0362315 0.2208766 -9.108464 -1.5410441 7.916616 2.8678215 -8.805494 6.496987 2.5418732 7.2763243 5.4266148 12.668047 -1.451544 -3.7103603 -5.2212954 -1.8059688 5.7291756 4.60644 3.038183 1.4403014 -4.8691597 -9.632076 3.9954784 5.6648307 2.2618816 -3.009321 0.83296746 -4.311483 7.266848 1.4845823 -4.6573925 8.316553 6.4992394 -5.9781203 4.2871594 -0.8700501 -5.643741 1.2799871 7.8353424 -5.349679 -2.339558 -1.0599965 -9.15812 2.3188262 -22.802204 2.3332891 2.5539289 -2.7629733 -3.9885416 0.92548686 5.842666 10.521451 -1.1365234 -8.435929 -0.61481017 -0.07621042 8.810529 -1.032287 -1.9889133 -3.3940706 -2.252224 -8.418925 -1.5411484 -2.3592608 1.8162358 -0.4558012 5.083115 -1.5416476 -6.7045326 8.551856 8.341783 3.6612477 2.293188 -0.24581055 -0.38134366 -3.9980998 9.808853 -9.370414 -3.7444537 -9.621538 2.6917596 -10.026492 -7.603093 -0.0062321415 -0.16016667 1.4517542 1.8701469 -4.220615 6.2607636 0.15757093 -1.6871519 -5.240734 1.4127443 10.972958 8.664114 8.294812 1.2342874 1.5095117 8.088732 -6.5909925 -14.242977 -6.497075 -8.045378 5.3543777 12.599102 0.47003818 3.8082252 -1.9797859 12.564941 7.031309 7.2516127 4.622636 12.412194 -3.779467 5.0455914 -10.400038 7.735051 0.6006017 2.837475 9.630802	Oleoyl danshenxinkun A is a diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has a role as a metabolite and a platelet aggregation inhibitor. It is a fatty acid ester, a diterpenoid, a member of phenanthrenes and a member of p-quinones. It derives from an oleic acid.
6971044	-1.7148975 2.07072 0.87134814 -2.1947544 0.7315771 -7.090393 -2.6898112 2.0785632 -2.3586721 1.1167285 4.811245 -4.732221 1.7909874 3.897432 2.3212721 -1.0968453 -0.25264674 1.9573576 -6.0292296 3.2402086 -5.6790857 -4.3388276 -1.7817893 -5.374582 0.693496 0.98916376 0.5222446 3.9948363 -2.2125323 -2.558984 -2.131063 -4.067547 2.1185324 1.4805009 1.1841831 2.0990858 0.98929447 2.6202776 0.08812579 3.0472722 -1.5746617 -2.3450005 0.42844433 -2.2772007 -1.09486 -0.29787636 4.3020906 -0.103917144 -1.1383438 4.076445 5.265878 0.5554551 2.8417256 2.7594142 0.021691173 -1.7099097 -1.3218143 -3.5435193 -3.3552253 -0.03836655 -2.8062074 -0.08778806 0.1434921 0.2835567 -2.24658 1.7570319 -0.7426587 -0.58166623 0.054102935 0.82921904 0.8618489 3.0607746 -1.1313661 -1.1159098 -2.8875284 -0.6674161 -4.0529027 2.3958335 2.717878 6.427377 0.6527184 -2.2437625 -0.023351043 0.7623289 -0.4574467 -1.0109463 2.8060606 0.9387277 2.076869 0.7995615 -0.7184771 -0.98333645 -1.8566943 0.04635626 -1.5839924 1.3411754 -0.27617118 0.55516744 -6.46371 -0.94408894 -0.5433578 -1.7425835 -5.305426 -3.1822443 2.8085 -1.2391973 1.8972828 -4.062435 0.29559967 1.0274245 -0.8722845 -5.0222297 -2.648079 0.33540195 5.879916 -3.3312368 4.525695 -0.4204368 3.0758326 4.670243 3.2652416 -1.2836038 -5.1587825 -0.81281507 4.6048822 -4.667604 3.7367873 5.8441553 0.8978281 1.243398 6.0858626 -0.3665752 -6.1621647 0.78908837 5.6126437 2.693763 -0.55948174 -4.86991 4.315283 3.8864286 -2.6710443 -0.6910494 1.28326 5.7166214 7.9552193 -4.7070427 0.90231615 0.99886334 -4.4726715 2.4711452 4.2293997 0.53955257 -10.332873 -0.6350849 -0.3413239 0.15699124 5.204215 0.30040494 0.98713195 -4.1651545 -2.158818 1.9481388 -0.88352233 -5.552024 3.882335 -6.1102543 5.602713 1.8385122 -2.4733987 -0.44904923 -2.1897197 1.6075734 3.299623 -2.636128 2.537097 -2.6174092 3.5499384 0.8629928 -2.2179527 -3.6629686 7.7247295 -0.4906441 -3.6706688 -0.96536046 4.1231327 -2.3357232 -5.4648824 2.5344758 0.050419472 2.1202872 7.353697 2.759301 -0.49979186 -1.4763198 -6.6727104 1.2115204 2.0722644 -0.31286246 -0.914344 -2.184223 -0.7082455 -6.3267217 2.5352395 0.9158631 -0.8680103 0.36821213 1.5024227 -0.47673175 4.5326657 3.4469593 -1.3635365 4.319707 0.01942585 -0.28809515 4.2041883 0.6338764 -3.604652 1.4762416 -0.5427663 -2.0285206 1.1335951 -2.5464077 -3.4645455 -1.4438866 -6.910749 -0.495932 2.038807 -2.887619 -0.4539869 -0.5366451 -0.07782328 5.6715827 0.33297595 -1.8725176 0.15919137 -0.96556324 0.9410869 0.14659616 1.6314772 0.80253875 3.3550067 -2.7718709 -2.8887405 -1.4157096 1.3796948 -3.2433674 0.14309494 2.0834036 -3.177664 3.5583816 2.5754316 4.545733 0.5475557 1.926925 -4.4703236 0.0058985874 3.2515323 -6.932016 2.4494624 -3.3415873 0.5662375 -2.7471232 -2.5165567 1.5821187 -4.172132 0.75591505 1.4900007 0.9354607 3.1810734 1.2202926 0.52864313 -0.07666893 0.8977129 7.9437575 8.045975 -2.9938858 4.3655624 2.7500327 -2.0321841 -2.6125882 -3.436227 -5.0242476 -5.7894273 3.1663082 4.525407 -3.5747633 1.8886123 0.57150966 4.705862 -0.91945326 5.051495 2.275426 4.5019774 -3.470023 0.48291427 -2.2177033 0.26275736 -0.57006013 3.3073282 2.1148207	5-hydroxy-L-tryptophan zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 5-hydroxy-L-tryptophan; major species at pH 7.3. It is a tautomer of a 5-hydroxy-L-tryptophan.
5793932	-2.2801766 4.2838235 -2.360581 -2.5620942 0.9158071 -6.42487 -4.833603 2.4881818 -2.7538111 0.9205835 6.63085 -6.088316 2.542303 8.509969 5.4589767 -0.86356664 2.7587707 2.621369 -8.749112 3.1282153 -2.692589 -3.4305959 0.8555462 -4.8742166 1.80765 -1.2205927 -1.1099606 7.212713 -1.8165386 -4.0757146 -0.81786287 -1.8522096 3.463662 2.0627062 0.7684859 3.8533142 1.8003318 1.5621655 0.51603687 -1.6106256 -1.9133263 1.0341804 1.678956 -5.7035456 -0.064546645 -2.6622336 7.0621767 -3.1671395 0.60821205 3.174839 5.987285 0.30296212 2.4395547 3.5780456 -3.0245724 0.34186688 -6.544364 -3.998498 -2.0686517 -0.28609326 -2.2583315 0.34666216 -2.5100343 1.094538 -0.8748455 0.62915075 0.37766093 1.2125161 -2.5975757 3.1300547 2.8382564 0.015225008 -0.25900427 0.36379367 -1.6035887 -3.6417356 -6.08949 8.322945 7.8094916 7.0315747 2.9079995 -3.493916 1.5140951 0.33255148 -1.1344212 -1.3317769 0.32579112 -4.7307677 8.068472 -3.2798762 -0.9449758 -6.1970577 0.20988682 0.13081491 0.35663694 1.4608355 0.980397 0.39694625 -6.3080373 0.10959544 -0.6722506 -5.66048 -6.5075 -2.034843 4.6311736 1.595826 0.15558697 -3.811475 2.7996674 -0.9185662 -2.9607575 -3.4128885 -3.6137366 -2.3994536 6.038588 -2.6377676 1.9467539 -0.9632701 1.890187 6.233071 2.8664043 -0.7017991 -5.067779 -1.2020018 8.798165 -7.0695963 4.2648745 4.740252 -1.6485379 1.5296149 3.0481355 -0.53577447 -7.6073637 -1.351386 7.8362584 5.436404 -2.107103 -5.7480087 1.5671688 6.460524 -1.8122711 0.072777055 -0.493086 3.8370667 8.868848 -5.4681535 -2.2841754 0.84492034 -5.904049 0.2814591 8.52057 -4.741533 -13.867893 3.1100235 -2.082931 0.63672197 3.496446 -0.28509486 -1.4248788 -7.2402782 -0.13338348 1.0463523 -1.9213432 -2.4737017 6.9176645 -1.3516771 9.606007 3.9990675 -1.6978499 -4.802137 -1.2204528 0.7823023 5.661553 -2.2439651 1.862901 -2.0081494 4.0814824 -1.3875806 -3.6772516 3.909102 4.504158 -2.144343 -7.9336987 -4.4250674 2.3742971 -1.6702731 -7.73585 2.889422 -1.5824546 -0.31537116 5.51056 -0.7647312 0.76326305 -0.75704277 -6.0356708 -0.8893664 5.3905644 -2.3795862 -0.7013998 -0.33868644 1.6895261 -9.404332 2.0788755 2.594267 1.1062119 0.09292507 -0.58112687 -4.931996 5.7976594 0.3339894 -0.24008477 7.5750575 2.6065965 -0.28214395 4.258935 0.17081682 -0.6902673 3.1463094 -0.36153895 -3.378195 2.9546776 -7.146786 -5.0107617 -1.9991482 -6.2921243 -0.6922186 5.7073803 -3.9299967 2.0666747 -4.259045 4.302829 8.232023 4.874514 -2.0947752 -2.9752016 -1.4662005 -3.49127 0.7299892 -0.27058992 -3.3086867 -0.36095828 -6.841576 -5.5004168 0.14324647 0.71381027 -2.180081 2.688239 -0.49876702 -3.46238 1.9451642 2.478191 7.3118687 3.1741865 0.24768208 -2.759189 -0.43245423 3.6678076 -4.4225736 -0.670873 -6.542328 -0.07073349 -5.472686 -6.139765 1.7152894 -6.8485303 -0.25127923 0.818278 1.6185821 0.96428394 4.049583 2.5145934 -2.874758 0.902708 9.63171 6.49685 -2.2997553 4.293224 6.567031 1.5055587 -1.4630868 -9.507091 -6.4064903 -5.0510354 7.3376245 4.7360907 -4.0899353 2.5798707 -0.57410324 6.6442647 1.959811 -0.4788699 2.00598 5.1114087 -1.3303785 3.310321 -3.2484307 3.6601715 -0.7812855 1.7454779 4.380898	3',4'-dihydroxyaurone is a hydroxyaurone that is aurone which is substituted by hydroxy groups at the 3' and 4' positions; major species at pH 7.3. It shows inhibitory activity against several isoforms of the histone deacetylase complex (HDAC). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hydroxyaurone and a member of catechols. It derives from a 2',3,4-trihydroxy-trans-chalcone.
129320442	2.8340614 1.9753526 -1.5532936 -1.4397911 -4.053076 -1.1095442 -2.732085 -2.9729846 0.65538955 3.2104 3.650735 -3.1560423 -1.6209749 6.6531396 0.8942173 -0.020989904 6.023168 -1.6766343 -5.9707823 3.2930527 -3.8269062 -5.4601264 -5.818533 0.89690346 -6.113362 1.3929396 -0.720806 8.703871 -0.22511168 -4.140654 2.5475564 0.2247351 -2.2278738 3.5707107 8.859683 -1.3063492 -0.9395937 2.749275 -3.2790132 -0.7568731 -2.9453332 2.0524714 6.413992 -2.2186608 -1.2933351 -3.3754725 1.2186344 -0.8234774 -0.9472611 3.350245 4.2793655 -2.87046 1.9296103 -0.674339 0.88635755 5.6654577 -0.47300553 4.8165274 -1.1669912 -0.17097853 3.6018405 -5.1410804 -0.46852124 9.549427 -2.70957 -1.1987693 2.2750578 2.9480984 1.4555275 -2.535262 -4.191047 2.3763046 -5.4171925 -2.0185225 2.942046 -2.2922297 -0.7747896 7.172428 2.073278 4.1858516 -2.9304538 0.14238413 0.19172549 6.083626 1.8886133 -5.0916953 3.1867347 -4.062326 8.31034 -3.324459 2.1293955 -1.560148 -2.9525194 0.6662589 -2.0077572 4.635632 -1.0631659 2.0876179 -2.6518872 -1.0560046 2.5509067 -6.2681417 -4.060602 0.83867383 4.442086 2.9578907 -3.109908 -4.1484456 -4.0358644 4.7632575 -3.2162912 1.1989067 1.5197774 -0.6871053 5.126428 -3.1292207 0.34822896 -0.36413798 3.2506762 4.6448193 -0.46705323 2.6741495 -2.3220222 0.36566156 4.631898 -7.4858947 6.6251993 2.5823865 -1.6629649 4.842507 2.00907 0.7844155 -7.7105064 2.4168794 5.9818225 0.45346594 2.9964607 2.5188122 5.780379 3.2103071 -3.0948284 -0.17138767 -0.19287047 2.1283638 -0.4630041 -3.2237341 -4.1914597 3.9159966 -2.7859771 -1.008101 -3.9324317 -0.74791706 -4.9363294 3.3995872 2.7616458 -2.6483023 2.4237409 3.396367 3.5054078 -3.3284333 -2.4911547 0.46896622 -3.5205603 -2.1860256 -5.925529 -0.14324309 6.532513 1.9267787 -2.4443388 -1.7963407 -0.39727807 3.880115 -0.37227228 0.55073583 -3.723351 -2.1743186 -0.45768467 4.752924 -2.0866845 0.19348797 -3.299879 2.8228326 -3.7047193 0.56195885 2.9185617 -0.08020972 -2.0108647 1.9953626 2.0889297 1.7080534 4.049585 3.7574372 2.3740387 -4.1586847 3.962015 -0.46866906 4.468496 -0.21113041 2.9783034 2.9376025 2.5911758 2.4181466 2.6573584 5.499748 2.757043 1.9839355 2.8790042 -1.3795598 0.4415914 2.5221438 1.5332954 -2.7654643 -3.0414114 -4.178411 1.1313558 2.2863052 1.6976938 -1.1546738 -0.45267457 2.4586086 2.9444113 -4.733947 -1.4777132 -0.30790907 -0.89160675 -3.682067 -2.626594 0.5439374 -0.5246364 5.090607 0.10380131 -0.3912438 3.0993226 -1.1068045 2.3792074 0.67195654 1.0877088 1.2749493 -1.4708989 -5.8290267 -2.9278393 -0.53537285 -2.3002818 1.3193817 -2.9368126 -1.4440353 -1.439719 2.0426297 -2.3856292 -4.6088185 2.1406777 0.6001372 -0.3948978 3.6637218 1.0172762 4.550414 2.4714289 -1.3382561 0.23322769 1.0482607 -5.1603985 1.9990832 -3.7171102 0.27447727 -2.5028195 -2.2942388 0.36671817 -1.4782122 3.1731946 -0.424912 -1.1762323 -2.3283095 -3.584409 2.9393237 4.8103685 -1.6652737 -0.66842294 1.5202975 -2.4268646 -3.4149282 -6.8015194 -1.4824522 -0.95218843 3.7240791 0.8159792 -4.0658007 -8.541891 -0.32986912 5.7018037 2.4808578 1.8548541 -1.9982026 8.888785 -0.928848 -3.157595 -8.172382 -0.06562185 -2.744402 -0.3816641 3.1672902	(+)-corvol ether B is a tricyclic sesquiterpenoid with formula C15H26O which is biosynthesised from farnesyl diphosphate by a sesquiterpene cyclase enzyme from Kitasatospora setae. It is a sesquiterpenoid, a cyclic ether and an organic heterotricyclic compound.
11694896	1.0303905 3.874113 -3.370974 -2.3107324 -3.3328762 -3.349594 -4.309789 1.6365919 2.0639262 4.072182 7.5463395 -8.657042 -0.3734751 11.962374 5.161132 -1.234802 8.808724 -0.58339965 -9.770746 2.5911338 -2.1564932 -8.582133 -2.2415004 -1.012982 -2.0983741 1.3052871 -1.090977 9.993803 -1.9562331 -6.5592465 -0.18710572 0.08660335 0.92637956 5.5057735 3.771879 3.7375064 -1.0892615 3.0860875 -1.5395749 -0.8425448 -2.0605016 2.7026112 7.050603 -7.4493284 -0.9033624 -1.4194207 3.8277557 -2.076905 0.9964827 4.745627 4.562306 -3.7801106 3.1297817 3.1566572 -0.76579666 5.103672 -2.6395655 0.21746 -2.0295017 -0.7089516 2.3449142 -2.944155 -2.990971 4.4716234 -3.3587036 -2.6207914 1.9495245 6.0148387 -2.1514697 0.3652623 -0.31699926 0.48435605 -4.154717 -1.0042416 1.8813164 -3.7427115 -2.3852205 7.7915363 6.8036566 6.2690763 0.7069716 -2.3902178 -0.10751155 4.6393204 0.789386 -2.301674 1.4624282 -3.9179738 8.191285 -4.0385766 0.5775578 -2.936842 -1.7516928 -0.230585 0.90882695 4.827203 1.3532913 3.1150317 -5.575247 -1.4225757 -1.5680567 -9.549079 -6.5434966 0.19820996 5.733337 2.4674919 -2.3644319 -6.6810365 -0.79373264 3.4430122 -6.019021 1.6544765 0.30384088 -2.9455836 6.195923 -3.3362074 1.1021764 -2.914494 2.7992635 7.1059256 3.3523622 1.0764809 -3.7906046 -2.1489103 7.0422764 -7.7673197 6.477548 2.3040023 -2.4637012 4.889369 1.9716718 1.1786107 -6.7949867 -1.4150537 8.881183 5.012428 0.8270576 1.0053426 5.9089684 8.867274 -5.214642 -1.2784737 -2.1437635 2.5837095 4.245172 -5.895536 -6.023282 1.3607361 -4.192375 -0.28795892 1.7983574 -3.2969236 -11.141608 2.0634217 0.84007937 -0.51931393 4.285445 2.761412 1.6110429 -5.702024 -0.66087955 2.130947 -4.1000276 -2.6717482 -1.3762676 -1.0667665 8.089622 2.614407 -4.687541 -4.1776166 0.27240378 3.2045226 3.035372 -0.82841605 -0.40896845 -3.0202243 0.4843928 4.129393 -1.8653996 3.3530366 0.4780163 0.8326044 -8.156343 -2.8846328 3.1686828 -1.0857869 -8.060684 4.9046273 0.273488 1.9206792 6.1734476 2.1653142 1.5656863 -3.1983044 -0.62849575 -1.3537664 4.4333563 -2.8576689 -0.12053539 -0.313566 2.0465207 -3.455507 2.2951305 4.625618 0.028158672 3.4486494 2.3463361 -3.1675184 4.7044964 3.2816646 -0.7792839 6.1764 -1.5020372 -2.389421 3.2784827 -0.7557974 -0.78438336 1.8751012 0.11597937 -0.5810973 3.9477475 -7.0116105 -4.086256 -0.92637825 -2.9190223 -4.652161 4.163571 -1.3779944 1.9616972 -2.0341606 1.8675518 6.723254 3.1947732 -5.121744 -0.6799949 1.2701014 1.0616678 -0.42600957 -0.33405095 -6.362161 -2.4671876 -2.7734745 -6.236535 2.0639122 -3.62129 -3.3575227 2.489276 3.2261975 -3.3601363 -2.1341462 1.9443706 3.9919882 -0.47724158 0.09765151 -1.5597821 2.6479418 3.3635669 -1.9776444 2.0674677 -3.5845902 -3.1892028 -2.0150332 -5.519257 3.9438198 -5.8317485 -1.4633517 2.0764222 0.010999814 1.0762354 0.48961893 2.7495098 -1.3122439 -1.6349844 9.919316 6.589182 -2.5364022 1.6779208 5.252869 0.2965321 -3.6195881 -9.260221 -4.950002 -2.059692 3.7719042 2.9362411 -4.0519776 -4.351386 1.4718046 7.664504 2.385454 1.8339288 0.74499357 9.439675 0.6629487 -1.7148509 -7.388826 3.2554443 -1.6787047 0.8460001 5.143384	3beta,12-dihydroxy-13-methyl-5,8,11,13-podocarpatetraene-7-one is a diterpenoid that is podocarpa-5,8,11,13-tetraen-7-one substituted by hydroxy groups at positions 3 and 12 and a methyl group at position 13 (the 3beta stereoisomer). Isolated from Securinega suffruticosa, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an enone, a carbotricyclic compound, a secondary alcohol, a member of phenols, a diterpenoid and an aromatic ketone.
121513832	0.7426215 8.28257 -2.35811 0.8148299 0.013098836 -13.112669 -1.5189267 5.0237284 7.3167014 2.0318086 2.3161669 -5.224814 -3.4137874 10.526016 0.023492679 -1.8279871 4.3466063 -0.92120314 -16.747309 9.395398 -6.3358083 -8.760516 -10.495334 -3.891745 -6.984569 -0.060399607 -0.8586417 5.7769876 -1.1011968 -5.146467 0.22482361 0.47111675 4.7985206 5.532896 11.133665 1.5771619 1.4480233 5.0304494 -0.3002379 -2.333458 -5.7567754 5.154535 0.084800914 -1.6874226 -6.02279 -1.0653843 2.9510047 0.3633036 -1.2718067 5.227611 8.781686 -3.1157084 3.2741816 3.8041553 6.5717235 -1.5466872 -2.9877143 -1.5251855 -5.138593 -1.4278454 2.1524873 -2.8223279 2.1519718 7.987331 -5.7396955 2.5817206 1.0716043 5.246753 3.0473247 -2.3237512 1.5921619 4.5995555 -6.9744353 2.4655485 0.013025351 -2.184669 -9.794982 7.58178 2.2567716 4.502432 -4.5627456 -7.451196 1.5174733 2.6080804 -0.92737263 -3.0849352 6.3572497 2.3223658 5.823628 -4.9000807 -1.5013435 -2.0197415 0.7788541 2.8211432 -4.2279663 -1.362625 5.012341 -2.3969696 -0.17886327 -3.5333068 2.8525903 0.06406866 -10.724689 -2.4321847 6.368497 0.38024116 0.9344828 -2.4745607 0.0015643835 6.2580485 -4.6964817 -2.643628 0.12694529 -1.0437256 8.869976 -4.880503 0.05659318 0.5833216 8.272193 5.363566 5.884413 -0.07011709 -13.130888 -3.9814816 7.024385 -10.544155 13.987474 5.9472876 -3.460466 7.508139 3.243125 3.829241 -11.009538 9.966062 17.821533 1.8137765 6.9887066 0.5773666 9.740451 10.813836 0.84295297 -1.989317 2.9523978 5.391169 13.856129 -3.8011591 -4.232031 11.910049 -8.127627 1.7282962 8.292447 0.99157834 -12.828298 -1.1591712 -0.23557898 2.8997922 13.277106 6.0011992 8.492549 -6.376061 -9.556457 -0.18874808 -11.476402 -2.374078 1.0025233 -6.8623805 20.075554 5.4276595 -8.487829 -3.4172833 3.6955137 2.665434 7.665119 -2.7059596 -0.81706786 -1.5237651 9.856205 5.1621428 2.0791206 5.071472 -2.9231439 0.22841886 -7.4725823 -0.79725325 5.121093 -3.2793083 0.3576926 -4.6242175 2.0220737 -4.669526 8.383679 2.4535496 3.4493022 -0.5474689 -2.908813 5.671096 4.0176663 -1.9827411 -2.453281 0.056230336 -2.2305286 -4.6111445 5.053087 8.6491165 5.627182 3.0256674 2.6246552 -3.1769288 4.3616657 6.5052466 3.9356115 0.17348835 -3.4993026 1.2601755 0.8056254 4.8448453 0.025050351 1.5654403 3.0028892 -3.9921916 -3.2504683 -9.444523 -4.094584 3.618562 -5.2355604 -7.3261995 -5.0515656 -1.1955271 0.85878044 -3.1411557 1.9568018 3.553934 1.2012014 4.203154 -4.018839 -0.7106669 6.3527627 -0.44920218 -4.306623 -3.7854233 0.49010295 -6.679089 -6.4944344 0.21980503 4.5919924 -2.7729902 2.1394644 -3.017717 -2.6063542 -3.8354058 7.9217668 4.0938106 -1.0160444 1.8551713 1.825616 6.7196317 1.6643064 -11.08968 -3.3949087 1.1806504 -5.2698865 -2.2500768 -2.4429257 2.1567192 -2.658157 -3.8506715 2.8412242 -0.6655571 3.4262917 -0.066911235 0.9930187 2.071621 4.087831 -0.8402918 11.3050585 5.3980427 2.1678956 -5.392374 -1.9734044 1.7477264 -1.0323869 -6.378581 -2.3004062 1.6515929 3.47851 -8.643078 -3.9388118 -5.0488677 5.6682076 -0.14041632 1.6106511 -5.502574 12.301807 -3.0483499 0.0024919957 -8.349487 -1.2563363 -2.2406209 2.9223037 4.457692	Uracil octosyl acid 5'-phosphate is an N-glycosyl compound with formula C12H15N2O11P that is a common intermediate in the biosynthesis of nikkomycins and polyoxins by bacteria. It has a role as a bacterial metabolite. It is a N-glycosyl compound, a furopyran, a 5-hydroxy monocarboxylic acid, a secondary alcohol, a pyrimidone and a monoalkyl phosphate. It derives from a uridine 5'-monophosphate.
6857593	-1.5903765 2.2108002 0.4168446 -1.9532009 0.057587195 -4.9335947 -2.7457564 2.183965 -0.6192273 0.6689913 1.5999967 -2.8568444 2.0359519 1.9152918 0.52069736 -0.81228185 -1.6553421 1.2302902 -5.168977 2.2812035 -4.837409 -2.5167036 -2.187573 -3.2170603 -1.733893 1.588856 0.26725605 2.212567 -2.1563292 -2.500844 -0.57401806 -2.6593132 1.2138928 0.65144956 0.987006 1.0537901 1.4254432 1.6330398 0.4608261 3.1695523 -1.8317682 -1.8584977 -0.22700313 -0.28058875 -2.5635188 -0.068687215 1.5509173 0.09014985 -1.3578418 1.4700495 3.091027 0.66335255 2.297808 2.124463 1.528449 -0.9983984 0.9247911 -1.0421678 -2.6086783 -0.7020141 -1.6543199 -1.6307527 1.6566399 1.3146087 -1.3423703 0.9933764 0.55258775 -0.36758524 0.49613878 -0.53814197 0.29406548 3.2424355 -2.2659683 -1.6891551 -2.4587238 1.059017 -2.8532364 -0.79027146 1.0320905 3.2528133 -0.04753375 -0.7683638 1.0290118 0.9833326 -0.03020709 -0.6016905 3.1698945 1.9589951 1.6732316 0.43058652 -1.8989083 -0.6238413 -1.269502 -0.31108236 -1.1152385 1.2831527 -0.36214638 0.98841 -3.7257104 -0.97151476 0.39181367 0.26674837 -2.5892904 -3.2311094 0.6572278 -1.9918954 0.6761992 -0.8708019 -0.13578533 1.6525092 -0.5169326 -3.7380486 -1.3549658 -0.0898402 2.7670848 -1.3370919 2.8219254 1.2406801 3.494464 2.3470955 2.46572 -0.755099 -3.9778013 -0.3127544 2.4689903 -2.7348747 3.8942351 4.2002907 2.091016 0.5030485 4.3788257 0.6123605 -3.9834504 1.2549059 4.869491 1.7686077 0.16477506 -3.2946427 5.495994 2.4455614 -0.3396666 -0.24266961 1.3442811 4.4039874 4.7602925 -5.4291573 1.1092564 0.95072573 -3.3800821 1.0658643 1.6871349 1.2888266 -6.543258 -1.4629922 0.31517774 -0.56820756 4.2373233 0.86322415 2.1915503 -1.9949191 -1.8031734 2.575913 -1.8058624 -3.4595065 1.6791126 -5.2600083 3.959439 0.49767792 -1.1766241 0.4539461 -2.118306 1.2568009 2.3164198 -1.3712267 0.8336983 -2.0709682 3.0168483 2.1828442 -0.91981125 -4.019175 3.3660672 -0.99566066 -2.4031653 -0.15734702 4.4238696 -1.8993938 -3.3193164 1.9689974 0.5659985 1.6251304 7.4446273 3.9169745 -0.14434575 -1.8067439 -2.7418408 0.29904357 0.19132583 -0.30566078 -0.6321564 -2.9700391 0.50790405 -3.1644816 2.3061078 0.8444112 -0.9267205 1.5724539 1.2746015 1.0976138 3.958755 3.6074476 1.5523856 1.7716384 1.182363 2.135334 2.578549 1.3395324 -3.0087035 1.101953 0.22176462 -0.5913791 0.70118964 -2.5663533 -2.7394226 0.10751867 -4.7092667 -0.93027866 0.76952446 -1.5281876 -0.73551023 -0.5960203 -1.6796501 3.1622825 -0.32882577 -1.7439958 2.1179276 0.06269219 1.4206845 0.07563451 0.7577611 0.97467947 1.759908 -1.4603078 -2.0797899 -0.88969946 3.1247828 -1.637437 1.0321074 1.229592 -1.6830066 1.1054075 2.783174 2.520768 -0.1700573 2.091921 -3.1335227 0.8783167 3.0058944 -4.7730613 0.4239816 -0.74871933 0.00595282 -1.5582482 -0.80179554 0.5557084 -1.972502 0.49104056 0.43142483 0.40996927 2.82705 -0.551369 0.0506019 0.95687914 0.93647605 4.258597 5.2332897 -2.055167 2.5931227 0.0435867 -2.3840995 -1.4951034 -0.7269199 -1.9435428 -3.0749996 2.0672626 4.2735443 -2.4861062 0.4220248 -0.5324808 1.5958581 -1.4597485 5.010483 1.222785 2.1041522 -2.9556804 -0.923326 -1.5961148 -0.743807 -0.08339095 2.7122996 0.5120083	3-(imidazol-5-yl)lactate is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(imidazol-5-yl)lactic acid. It derives from a lactate. It is a conjugate base of a 3-(imidazol-5-yl)lactic acid.
91828283	4.6349883 6.5587025 -4.038032 -3.9460826 -5.2595725 -9.244018 -4.9739785 0.8328927 0.59762055 9.775051 6.6925826 -10.861057 -1.6014614 10.66716 2.2403064 0.47215953 8.264298 -2.8749814 -11.298238 7.0454926 -9.899037 -10.569469 -9.473448 -3.87378 -9.794308 3.5400827 1.4909941 17.032793 -2.3393583 -7.9009786 0.829581 1.0082065 -1.8096807 8.395812 11.9156275 2.5951672 -3.3882494 5.6005526 -6.5713334 3.430681 -5.4642315 0.9229009 10.376899 -1.4085304 -4.28014 -4.018201 3.147456 -0.8946358 -2.2993221 7.792599 6.8792715 -2.903984 5.723803 -0.16475244 4.174943 4.9678054 1.3081388 5.4826746 -0.49791804 -1.2170116 4.822609 -9.846076 -2.61146 11.628363 -4.1104555 -0.6158036 4.2256074 6.05123 2.274897 -3.6573536 -3.959466 3.8301008 -7.783979 -0.20967396 3.5318286 -6.47321 -4.100773 10.914101 4.0680385 5.6231976 -4.5724816 -1.7551955 -0.9117776 9.471802 3.576587 -8.652869 5.2463126 -3.36547 15.194782 -6.1356544 3.856251 -1.498202 -2.3180025 2.173804 -3.488666 6.5482354 -1.6872482 1.4912006 -5.005327 -1.301003 0.6972404 -8.162485 -10.583931 -0.23535255 5.2870626 3.926967 -8.585991 -6.251038 -6.504634 9.035867 -9.982046 1.2903229 2.1291473 -0.61855406 6.2023244 -6.316054 -0.63574076 0.91627157 6.9023066 9.6968155 4.960801 3.86363 -5.436013 -2.6141167 6.979743 -11.553835 12.383217 7.7024455 -6.287973 7.107314 8.343183 1.86646 -10.212802 1.5922967 9.562486 2.0126576 5.6583605 5.1585937 11.44461 6.4204884 -7.5411153 1.264499 0.22696805 6.567235 3.1665127 -7.396601 -7.0066895 5.34441 -5.5114384 0.42871973 -2.8639016 -4.3511577 -9.786988 3.8905342 4.441043 -3.1640546 8.150802 5.165055 7.6286097 -3.2690933 -7.89947 3.6347563 -6.758478 -6.3122935 -10.519219 -4.000989 10.501184 3.0788043 -6.484426 -2.778746 -1.9918815 6.2395244 1.3724831 2.671637 -3.1853688 -5.082113 3.1813395 11.328262 -5.816276 -1.1638663 -0.83827186 5.736273 -9.611161 -0.4655132 6.5571694 1.502501 -3.1820261 0.86102986 4.9159927 6.1459985 8.5617075 9.595845 5.5948377 -7.5709524 1.3654195 2.4040241 8.27382 1.7735215 2.8210888 3.3409734 1.3858876 -0.9348824 6.6979756 8.140112 4.3092017 4.7391777 4.395089 -1.6687977 3.4413128 6.1041675 0.39253998 -1.2723178 -4.1620116 -6.7304616 2.4042742 3.2269144 -0.7514018 -3.8828735 0.7867702 -0.5765986 3.761161 -5.5571003 -5.243286 1.7367971 -4.010664 -7.2298684 -5.1966004 1.8615463 -2.6934614 6.9953465 1.0646497 0.77407944 3.4330688 -2.7610476 3.2306936 2.9944587 5.8804946 -0.061045296 -0.9091801 -8.88972 -7.438687 -1.6233907 -3.8497028 2.0126095 -4.5879498 -1.2978088 -1.2790831 3.5525637 -4.095911 -5.8402305 6.0708017 1.9116614 -3.577521 4.9326453 -1.109265 6.649573 7.321265 -4.2316875 0.22392769 3.4525008 -5.491018 0.07559888 -5.1958847 0.69105756 -4.930765 -2.176319 3.7749894 -2.9171524 5.8502746 -1.8234377 -2.2674956 -3.395627 -3.864474 8.08991 9.5696335 -0.8607791 -1.4307644 -1.9578022 -0.5956459 -9.1385145 -11.88436 -3.102484 1.2088183 2.0617383 3.7324803 -7.5105176 -11.056258 -1.4416101 10.950747 4.549188 3.8484738 -0.9056424 13.097845 -1.7384125 -4.913758 -13.207484 2.6027384 -3.5225058 2.311123 6.234256	(25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid is a cholestanoid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding carboxylic acid. It has a role as a human xenobiotic metabolite. It is a 3beta-sterol, a 7-oxo steroid, a cholestanoid, an oxysterol, a steroid acid, a monocarboxylic acid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol. It is a conjugate acid of a (25R)-3beta-hydroxycholest-5-en-7-one-26-oate.
6445562	-1.7184279 6.660909 -5.0692496 -6.061802 4.08691 -5.7644997 -12.417917 3.2763999 -6.0832067 2.5056598 11.534463 -8.193085 3.2376878 8.321102 5.0708923 -3.728224 7.1117916 0.90044755 -19.125544 8.249613 -5.874506 -4.3496017 -0.114928976 -10.597125 -2.0690064 0.7693086 1.1147646 10.139572 -1.9657829 -10.069552 1.5336748 -1.0365893 2.8672702 9.753411 4.846534 7.0351114 3.8119538 8.678113 3.3110409 -2.927789 -3.7427907 0.5939969 -0.6521512 -8.967169 -1.8975918 -2.7989109 8.983671 -8.3138685 0.13972986 5.2649374 9.983149 0.69829965 7.753356 6.4827375 -1.5128963 -0.36152932 -1.6521492 -3.4138422 -6.6907287 -4.518815 -1.7655549 1.2487026 0.6219316 7.6876607 -2.4124236 3.522024 2.31297 -0.38121122 -0.82045954 3.2214267 2.609483 3.3784995 -5.6500077 0.6456908 -8.032712 1.8816307 -5.0610747 7.5788946 13.684962 12.115394 0.376897 -3.5673892 -1.1508882 6.455685 0.35528308 -1.9493444 -0.30067623 -1.0488465 13.487581 -3.0171916 -5.7865887 -7.3624363 -1.6416612 1.8624843 2.8442712 2.6124299 1.5401505 -1.3214581 -5.271694 4.274723 1.8452793 -6.1737885 -6.3038244 -2.0544617 -0.23376772 3.7467213 1.8302996 -5.669968 -0.69257814 6.1340256 -7.999342 -3.5786405 -8.025536 -6.099461 6.326915 -5.20526 1.1203064 8.305804 0.2900778 9.999719 9.308853 -7.894636 -4.4329777 -1.1339593 12.460906 -11.517855 13.734317 8.568221 -1.7987156 5.020015 9.870552 -4.123165 -14.597799 8.018891 12.485952 4.376214 -2.7361794 -7.922613 6.2001677 8.836939 -2.9442837 -1.5601001 1.4396936 3.421601 9.435009 -14.529098 -5.9401436 5.5464597 -11.853243 1.1016477 8.270126 -4.8411713 -12.709089 4.9337893 -0.74234605 -3.5991485 4.9233713 1.8464544 2.4339085 -9.512722 -3.485062 -0.7307109 -8.621348 -2.2151031 8.447312 -7.837584 13.066228 8.910339 -4.1096616 -2.835465 -2.565465 0.050428394 11.165966 -3.1807806 7.1117754 -6.7473345 6.803731 -1.3260076 -9.633755 -0.15469648 9.433625 0.16592242 -3.9549916 -1.9763823 8.410211 -0.23714449 -11.003325 5.7656126 -2.8713765 1.6389351 13.245876 -1.2437595 -1.606051 -2.797892 -2.8544216 -4.1800632 2.4324641 -2.6782196 1.5880976 -0.6780665 6.6597466 -9.055244 2.9396865 -0.111685425 -2.195557 1.4962938 -2.4921355 -2.20963 6.9011354 1.5734564 -6.1045218 13.597858 7.453721 2.4987993 11.379002 4.0477257 -3.876792 5.2277803 -3.1591084 -0.07508228 5.241355 -7.955757 -11.679747 -3.5797265 -9.371751 3.2329507 7.7039866 -6.9072046 2.6844811 -2.884564 0.9822614 14.023187 1.1229879 -6.474489 -2.9874897 4.541882 -1.0499792 0.6386237 0.22498225 -0.34744573 3.6121676 -7.030668 -2.0280647 0.7755269 -1.5554425 -0.0935031 7.3829393 1.174203 -7.505573 5.3441777 4.0628467 6.643167 11.28226 -0.38512212 -8.669445 -2.6032858 8.268379 -7.601287 3.8661726 -10.552337 -0.52650785 -2.7245946 -7.1904254 3.3662508 -8.229935 0.94005686 1.3500247 2.5289001 4.147224 4.2596626 3.7851806 -4.252544 4.304823 13.652876 15.494551 -8.256817 2.2458487 9.496319 2.8532088 -2.2121847 -14.51909 -8.1555605 -8.294466 9.281463 5.730959 0.18243344 5.985877 -4.8413672 5.3960233 -1.2035928 4.3953233 2.8361042 9.557667 -4.5541224 4.2721267 -8.610646 2.2779632 7.3632307 1.9297351 5.0849977	Pelitinib is an aminoquinoline, a nitrile, a monocarboxylic acid amide and a member of monochlorobenzenes. It has a role as a protein kinase inhibitor.
7408625	-2.4188187 3.0884788 -0.64753383 -4.99084 -0.9728028 -6.9359937 -2.4947152 1.7864754 -2.4411688 -0.76386356 2.722507 -6.419363 2.2140987 1.7690169 -0.12670398 -1.5898225 -1.9868572 0.023835286 -7.9747906 4.085579 -6.958622 -3.2041938 -2.1812534 -4.452247 -3.4149513 1.4158411 0.57294536 3.5295458 -3.061847 -4.5036964 0.93004847 -2.4683287 1.3282237 3.902797 2.7645214 2.8104465 0.31576875 2.1647856 0.5223622 5.1677966 -1.8852389 -0.81716824 -2.1419077 -1.652953 -6.2721915 -0.9628527 1.9654592 1.32373 -1.4798841 3.6826003 4.362614 1.7942076 0.5757969 2.813617 2.7349439 -0.5452791 2.6611185 0.0020498335 -2.189793 -2.87681 -2.50421 -4.072886 5.1948047 4.734528 -4.8206344 2.9266627 2.9676657 2.6227202 -0.2890456 0.08320352 -0.5605502 6.1668835 -5.667409 -2.6792755 -3.1590207 0.8431913 -4.786753 -0.16667542 1.5089016 7.191404 -2.8127182 -0.48076588 -0.31339395 5.058627 2.079169 -2.5700507 2.6937315 2.3809998 4.7550573 -0.0036724508 -3.048122 -1.7541794 -1.9169896 1.9268427 -1.559342 3.0049202 -0.2781765 1.9604877 -5.53515 0.063816264 1.1089748 0.6766609 -2.7099366 -3.391372 1.3504224 -3.954939 -0.89362645 -0.4963327 -1.820591 3.2332435 -1.979492 -6.5539093 -4.015058 0.37339458 2.2048361 -1.9332035 4.1178045 4.438455 3.7876732 4.4039035 1.7306087 -0.7703858 -5.224866 0.41326404 3.8457866 -4.935932 7.913117 7.1871862 1.3623782 0.54377025 7.9912663 0.79886943 -6.1640115 3.2445025 6.3527136 0.2687385 -1.9867685 -2.6407871 9.252972 1.863677 -1.1132655 -1.4987602 1.2770213 4.855037 7.1098084 -9.128977 -0.65938747 2.2677357 -5.77452 0.3081815 2.0626082 -0.27015233 -8.005042 1.2762746 0.10132234 -0.9074402 5.078033 1.8851628 3.645487 -4.181462 -2.9830935 1.6883072 -2.780493 -5.5697474 1.0104395 -7.0253735 7.65651 2.3660576 -1.5729997 -0.82552814 -4.0267353 2.9589052 3.0904143 0.012158699 -0.22381268 -3.8090346 7.0779724 5.126331 -5.682008 -8.208106 4.87586 -2.3327425 -3.2507224 0.925688 7.167512 0.5834333 -3.7285292 2.5358965 2.160082 3.5345016 9.503335 5.0296483 1.6998967 -4.91477 -1.8533162 -0.7456467 1.6721866 0.6048274 0.48439065 -3.266412 -0.59439635 -3.7313304 2.6662583 2.24171 -1.7111126 1.1112964 3.923599 1.799009 5.6021495 4.0486655 2.7305415 1.6192355 0.80333716 2.5544987 3.0345526 3.5774882 -4.1498775 2.7256763 1.9595311 0.28106368 0.1692207 -2.6437116 -4.5935054 0.40371424 -7.5687056 0.09621951 -1.3237169 -0.5439826 -3.1223018 1.8853198 -1.0820405 4.8868713 -3.7847211 -3.1582263 3.250474 1.8155903 2.1377344 0.37991303 0.7226802 1.0797551 1.4868181 -0.10058709 -1.2788137 -0.6446192 2.3124402 -3.0040512 -0.070306316 -0.14701915 -3.410742 0.8423048 4.808809 3.0512433 -0.41288885 3.005168 -4.086772 1.7642305 4.7953897 -4.2505956 1.7340796 0.34283778 -0.5127167 -2.7380748 -2.059105 1.8562521 -0.5147463 0.78488463 2.5153723 2.0438569 3.8486524 -1.7818111 -0.9286017 -0.23892322 1.0341259 4.7186475 7.3712387 -4.0145674 2.0598228 1.3545688 -3.1601772 -2.3261364 -2.855791 -1.6706719 -2.1375446 4.4717603 5.882783 -2.5143874 0.2916272 0.7546619 1.9932635 -2.7460322 8.080373 -0.353713 3.4538736 -5.2967453 -2.7292495 -4.1507664 -1.021661 0.06527807 2.6220248 1.3103783	Val-His is a dipeptide formed from L-valine and L-histidine residues. It has a role as a metabolite. It derives from a L-valine and a L-histidine.
42608345	0.79470575 5.166228 0.45546326 -6.7127132 -1.268601 -6.1893425 -3.371495 2.9898615 -4.8777585 2.7536273 5.090918 -8.412233 -0.16965958 0.73688006 -0.9482826 -2.2147567 -1.2206889 1.8202145 -10.403988 1.6628771 -5.382686 -3.551349 -1.8870955 -8.656497 -3.5695677 4.9410553 1.223594 7.997681 -4.0430903 -4.4047384 2.2428586 -4.1603465 -2.1901522 4.7268333 8.565718 4.7813306 -4.0327783 7.6183534 -3.5484893 4.1628885 -0.7524975 -6.5826607 -1.4528872 -1.888467 -8.3411455 0.1549187 -1.5426594 3.1159275 -1.1809461 6.1892524 5.251985 2.7118254 3.9262304 3.1286082 2.6109707 -4.3751073 1.786412 0.5447715 -0.2448308 -5.105371 -2.1597774 -9.157414 3.368919 10.2600565 1.8967236 0.97124094 2.657056 1.1472596 0.5905339 -3.0383196 0.6154885 2.0981433 -5.074222 2.223243 -2.779869 0.9481962 -2.552639 5.685468 1.6892354 3.5608885 -5.910275 0.3149323 0.5364557 6.1858034 2.2603984 -2.163619 2.6771414 1.5917773 10.756926 -4.2591248 0.44425747 1.4935654 2.9632287 -1.7582097 0.14249165 2.0680623 -0.8616547 1.9293263 0.54173684 5.01468 4.9862466 2.5733044 -3.7621238 -1.7655962 -3.6914756 2.0606942 -1.1008354 3.8022633 2.0192654 4.740993 -4.3405895 0.25264597 -7.5681224 -2.0904584 1.4592508 -1.4679787 -2.885925 4.071402 4.5344553 8.481201 7.923791 3.6245081 -4.5833836 2.1510005 2.4078712 -11.0457115 6.593103 10.098083 -1.885978 2.8485513 9.671022 -4.2431884 -3.4305797 2.2390876 5.5589504 -3.778164 1.4271934 1.8999208 11.360566 -0.7499909 -4.998592 0.5681131 1.4877924 4.7264957 8.612301 -12.444504 -3.9454274 7.623104 -6.7962146 0.033984028 1.462633 -1.7824762 -7.7034483 3.94189 -2.4182236 1.4202522 2.9215736 8.007333 9.765558 -1.5290589 -5.8177195 2.574678 -2.6396067 -6.3920407 4.8844724 0.70356196 5.686737 5.403697 -1.8480998 4.022943 0.13668102 8.206448 -1.0414753 -0.049927805 -3.0842755 -1.4199038 10.628418 5.2724185 -9.546941 -11.14115 0.53564644 0.6039653 -5.0058436 0.6885277 6.1679525 3.767927 -1.2054073 0.12930158 5.005795 7.463528 3.1635423 9.720846 -1.6628741 -2.7114196 0.7397092 2.0216844 2.019129 4.3742337 3.991845 0.56334865 -2.0259466 0.39003518 2.9463165 2.2979214 3.233821 -4.683425 0.3701415 -1.7405854 2.2551217 -0.6109715 -0.5337876 -0.80391496 1.6468561 -5.392895 -1.1789465 0.25992906 -2.8753111 -0.17550611 6.2123466 -3.0407753 -2.6845067 3.0497906 -2.5447845 3.595549 -13.582788 1.7305144 -5.350841 0.7566196 -5.4311733 7.059705 1.0590459 2.690879 -3.5643384 -3.2380288 3.0195985 -2.0866866 6.9415727 -0.4741338 -4.2747498 -2.1286395 -2.6665163 -1.6827222 3.2939131 -2.684709 4.355843 3.8158138 -1.9691482 -2.3743763 -3.6689453 5.5519037 5.1872435 0.62452215 -0.496835 3.6644483 1.6648449 -3.4568887 4.840806 -4.254415 -4.7189283 -0.33348295 1.428654 -3.9363616 -0.9785498 -1.6504666 4.6527886 1.6644855 3.9496617 -2.378565 5.586115 -2.8989782 -2.94068 -3.4853907 -2.0321076 0.5503237 3.4305553 8.824774 -0.37008566 -0.9239179 4.908447 -3.3479748 -5.0042667 0.84573007 -2.1939726 0.83350533 8.312819 2.231844 -1.3239108 0.34495762 5.891495 4.650379 5.751683 1.5807093 5.4252806 -3.8620481 0.46177977 -6.5538735 1.411102 0.6311248 1.9379748 2.7013662	15-methylhexadecasphing-4-enine is a sphingoid that is hexadecasphing-4-enine substituted at position 15 by a methyl group. It is a sphingoid and an aminodiol. It is a conjugate base of a 15-methylhexadecasphing-4-enine(1+).
10025733	7.193627 5.0477686 -1.3213509 -2.2377791 -4.5914674 -4.763666 -7.3095055 -1.1137369 4.915744 9.669699 9.933546 -7.443589 -3.2183502 14.624342 4.395043 0.45288506 15.771882 -3.4171085 -10.713914 5.0789313 -2.9613416 -14.600119 -11.397939 1.1568419 -10.642755 1.759057 -0.871667 16.972982 0.22980252 -7.4682903 4.135759 1.8516953 -2.0364213 6.9319606 13.845862 -1.8696189 -1.5313352 6.0209455 -4.9130325 -1.7735258 -8.179164 6.4235363 16.556711 -3.5530994 -2.6028917 -3.6166866 1.8954738 -0.8225364 -2.336468 6.997681 8.216837 -9.140322 6.951243 0.15730931 4.3955054 9.587609 -3.0225105 9.238414 -2.4839046 -0.97105896 9.884351 -8.781879 -4.6148305 16.32025 -5.724575 -3.6537657 3.8977847 3.8664367 3.468205 -4.9193525 -7.0308027 1.5842978 -8.936183 -0.81448776 5.2976966 -4.955728 -3.7333667 13.990265 4.885962 5.788465 -5.5451307 -2.1093068 -0.9655515 9.871072 2.1877038 -6.6488376 4.3990965 -7.058741 15.065615 -4.881137 3.4323268 -1.7017258 -4.560425 3.5622187 -3.4667394 4.9416895 1.8325078 4.38961 -5.998536 -4.961569 2.383133 -12.607561 -8.428619 1.5952909 8.122768 7.432072 -7.1889744 -12.737293 -3.9093475 10.352676 -9.848546 6.839742 3.3749049 -1.173794 10.509475 -7.7862835 -0.5499427 -1.1615041 8.389832 10.29393 3.9361546 4.9707475 -3.7651956 -3.0633044 11.401456 -16.170118 13.187583 3.76256 -4.4799633 9.787642 1.2458314 2.5165133 -11.698342 5.2820783 11.8496475 6.252274 4.3232594 2.5869746 11.86425 10.809834 -5.966788 0.25694674 1.6832256 5.309583 3.5876708 -8.118069 -8.165748 7.479958 -6.638507 -1.492 -5.256924 -1.462156 -8.180951 3.145809 6.6568627 -1.3931103 7.0524616 6.4979544 11.21785 -5.760964 -8.916008 3.2249155 -6.4958835 -4.8287425 -12.786152 1.0904051 12.84099 4.888451 -10.361734 -4.9725504 4.2287283 9.031961 0.954812 2.867604 -4.724029 -3.4485795 -2.2483032 9.517164 -2.61958 2.5141058 -6.0199547 5.6920285 -10.347297 -1.1917132 4.7178154 -1.0876907 -6.332158 0.3858087 2.16557 1.354541 9.325149 5.2186713 4.74605 -5.311802 5.9011116 1.0283155 8.239685 -1.7694601 1.9676793 5.824754 3.3928628 2.0391471 5.7491593 11.683281 4.5527735 4.9781804 7.253518 0.3534348 4.0927925 7.841036 1.0930896 -3.1290836 -8.4038105 -9.177125 1.3275783 4.1303945 1.2464991 -3.883179 0.84739935 2.344449 6.563991 -6.2984123 -6.394898 -0.4326174 1.0500106 -11.561091 -4.429402 2.683047 3.3406122 8.149658 -0.7550425 0.6731688 5.1049304 -3.444581 2.213193 4.90681 5.050169 -0.451146 -4.4540286 -11.548563 -7.192679 0.6524459 -7.109286 2.7558236 -6.245727 -2.575918 -0.26647794 6.6192513 -5.7118435 -7.6996255 1.2989045 2.6049604 -3.6908782 0.32255864 1.1503514 11.163244 5.015529 -7.2854114 2.494479 0.06294055 -10.171652 1.7795942 -6.5398865 -1.1819489 -5.912187 -5.883511 1.8992254 0.33563837 6.6388903 -2.2610307 1.3022108 -3.3249807 -2.8614688 12.235295 8.781852 -0.6408005 -2.352227 0.488853 -2.543571 -5.231253 -12.939203 -4.1915264 -0.1508485 1.6286561 0.13445196 -8.491579 -12.897484 -1.3588872 10.90633 5.10836 6.153654 -1.8317962 16.41468 5.3992143 -4.5769725 -16.791376 1.8085481 -4.311032 1.0412873 8.26459	12-epi-deoxoscalarin is a scalarane sesterterpenoid that is the deoxo derivative of 12-epi-scalarin. It has been isolated from the sponge,Hyattella species. It has a role as an animal metabolite. It is an organic heteropentacyclic compound, a scalarane sesterterpenoid and an acetate ester. It derives from a 12-epi-scalarin.
8404	2.3566058 3.9386697 -1.7305715 -0.66577667 -1.0500462 -1.5433272 -4.096278 0.80742604 -2.873904 1.5386791 2.7501848 -1.8772558 0.38945365 4.460985 0.8960452 0.34421855 2.8973835 0.9614063 -1.1111661 2.5193326 -2.994617 1.191196 -2.2037203 -1.7235581 0.017818272 0.5733527 -0.9689587 4.9445806 0.1277279 -0.9479382 0.4028656 -0.17951171 1.208365 1.4374051 1.5658388 0.10488197 1.7556225 0.48984897 -0.42436838 -0.3254826 -3.1390252 0.6046639 3.78053 -1.5466007 -0.16560185 -1.7156342 3.2424967 -2.7103577 -1.9473712 0.40677425 2.244228 0.059551284 0.13017243 0.1600993 -1.5161057 1.3702903 -0.8613476 -0.60519737 -1.9679064 0.47041002 0.28617343 -0.3838601 -1.6689337 0.9797666 1.0147244 1.4141948 -1.35498 0.80945027 -0.45909405 -0.15946221 -0.25932416 2.311027 0.8723753 -1.2043095 1.5988903 -1.5700243 -0.90504 4.235641 3.2348208 3.1735392 -0.14208147 -1.5854771 -0.47313416 2.0837944 0.37136343 -2.5404198 0.6337732 -3.3218718 6.644184 -2.4838295 0.93119323 -3.4496737 -2.2616024 0.8659697 -0.5925975 2.73389 -2.3538175 -0.68613243 -3.631774 0.04939212 -0.8134772 -4.2856445 -2.8748004 -1.054728 2.3318224 0.8065265 -1.9861887 -2.663585 -0.5367643 1.3043895 -1.0568525 -1.5288589 0.47071776 -0.41295376 4.003437 -2.513301 1.3754225 0.17072529 1.4950699 3.15819 -0.14751399 1.0247155 -2.0659306 -0.41164422 4.7013316 -3.5572424 2.3901298 2.0953393 0.64192176 2.2194214 2.4908023 1.7025783 -5.2245355 1.1563739 3.5265086 1.9776026 0.37159982 -1.0037221 -0.029742062 2.594651 -1.1879454 0.07295233 0.909152 3.0541122 1.2979989 -1.454464 -2.3271239 1.4306548 -1.2559063 1.8412188 1.309092 -2.9245868 -4.283064 0.76062846 -1.097531 -1.3063242 1.1531173 -0.95426553 0.31468016 -3.124026 -0.33134162 -0.4465946 -3.6224349 -2.2157204 -0.7119489 -2.1680417 2.9936113 1.6873661 0.08221688 -1.5914593 -2.5952942 -1.3108568 1.7817693 -0.37899387 0.23407917 -1.1087353 -1.7375925 0.27204013 -3.0372465 0.69069195 3.8692348 0.30384257 -2.5934947 0.46056497 2.444078 -0.18703891 -1.4707578 0.57959 -2.6883557 0.9540359 3.1716647 -0.25662914 1.9045947 -1.9205966 -3.4786131 -0.4277284 2.2145379 -0.3442377 -0.4473758 0.45381093 3.31505 -3.3053384 2.1533384 1.6609931 2.0327141 1.7728934 0.6432606 -0.5360971 0.98779684 2.6510642 -0.33111763 1.648513 0.17739779 0.6983057 3.1975324 0.15692455 -0.44971922 -1.3729486 -1.2015357 -0.28022748 3.282456 -3.6884096 -2.2909577 -2.335599 -2.0932415 -1.2479599 1.8202224 -1.498312 -0.40856278 -0.9723926 0.1252783 1.4275912 2.3319278 0.061003625 -0.51579136 1.2999128 -1.1383995 0.77791226 0.35227674 -1.4506617 -1.9704818 -4.25443 -3.3133116 0.8079147 -2.8837228 -0.8671341 2.6628177 0.8347486 -2.0392404 0.19989297 0.6146429 3.3463793 3.3242488 -0.4805253 -1.7693096 0.75389934 2.4815452 -2.3984015 0.28749278 -3.0222235 -3.1759923 0.9632274 -2.3930619 1.3181369 -5.3839607 -2.6864698 -1.4301236 -0.6555213 1.9542866 3.1769128 0.83270836 -0.43939322 -0.006702453 4.805118 4.0103126 -3.544901 0.3454008 0.55686706 -2.4653318 -2.6271179 -4.7828436 -4.480642 -3.405311 2.2409282 1.0723226 -3.331291 0.5706738 -1.5619762 2.313188 0.85355425 0.073036626 0.61850005 2.4351437 0.10904506 0.3491013 -3.02225 0.8433244 -1.0465671 -1.0042937 3.0934753	Tetralin is an ortho-fused bicyclic hydrocarbon that is 1,2,3,4-tetrahydro derivative of naphthalene. It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a naphthalene.
11976798	4.871362 11.005949 0.8482323 -6.0439653 -3.5857503 -6.6538253 -7.975394 0.8058215 -12.526258 8.889466 14.9538145 -6.794716 5.8412185 4.3773627 3.5502198 -4.1698966 7.585712 6.296368 -14.885841 4.8317814 -0.8734275 -2.579116 0.46840766 -8.772424 -7.435975 5.218763 4.502313 13.193514 -5.5095468 -7.0908337 -0.46969247 -5.623248 -5.156917 4.975575 16.282755 8.99141 1.0654432 7.477352 0.19438213 5.4802613 2.932199 -8.32007 -1.9694079 -0.5462149 -8.770514 4.3512373 0.054656774 1.6060702 -3.8119662 3.4118123 9.120752 7.252356 7.2755117 6.605368 1.4011232 -4.93858 -3.2720277 2.199132 1.3373928 -5.8348703 1.2929485 -9.851449 -1.2298197 11.991524 2.1980622 0.9081495 3.7887924 0.1919176 5.411159 -12.337861 7.0767007 -1.4687313 -5.143422 0.29666856 -0.94344425 4.0721383 -5.1039786 9.445656 5.158941 3.6243117 -3.5658193 1.7481205 3.5472798 12.771846 2.401023 -1.9036653 -3.9386015 -2.0749521 11.228504 -8.751451 3.2263165 2.2259853 9.310139 -3.0785098 -2.7606459 0.92384136 -2.0166526 1.1249106 -0.5671723 3.151416 4.8478594 -0.44049543 -6.6693935 -2.2544894 -6.881256 6.5969534 -2.954053 2.35147 4.755351 6.6909027 -5.505563 -0.70353484 -13.036039 -6.9956207 -1.9277695 2.3674495 -10.153576 9.841879 6.5224276 10.277377 14.301848 -0.45025358 5.8900833 2.2760978 11.1997385 -19.90865 10.637461 14.627039 -7.40016 10.952067 10.242928 -7.079789 -5.0218563 1.8638395 9.243125 -6.4890885 3.177275 -0.48622817 12.739199 5.08839 -1.7807711 0.20226593 4.3772182 5.675488 9.069192 -16.353802 -4.2571063 9.402697 -7.9216104 -2.3107374 -2.5105174 -3.6916413 -12.245258 3.4941206 -0.716738 -0.13421163 -1.7988689 9.621723 14.917022 -3.6610584 -11.485479 8.3859215 0.6863655 -4.9109077 10.495679 1.361009 2.5916698 11.04987 -2.633134 5.2188053 -1.7953635 9.055758 -0.5530594 4.229074 -1.1736922 4.147331 13.065611 3.2204175 -5.6713686 -3.9276848 1.2115833 2.8347008 -7.2495437 -0.8222963 7.9742284 2.6905048 -5.8564973 -2.9167745 4.366603 7.1569996 2.9367433 11.2319565 2.5146894 -3.5975955 5.092302 7.8238792 8.942535 3.1690533 7.152173 2.8466043 2.649482 3.201968 1.4419144 -1.6354824 4.2306633 -4.839699 1.2358713 -7.83592 5.206237 -4.0336957 -2.171973 4.488406 9.100711 -9.537859 5.9353437 -4.563972 2.8954413 -9.041476 6.020385 -4.8267727 -3.8349295 11.002992 -6.1448326 4.218562 -16.281372 5.9566045 -9.925596 -1.0975431 -4.523197 6.256154 6.46352 1.9434919 1.0697385 -5.698103 4.292457 -1.462605 8.617666 -4.5751553 -9.63933 -10.116582 -4.3688145 -1.6774039 1.7468376 -3.953929 -0.28708434 5.9972744 -4.6517577 0.45400408 -5.147865 13.038617 10.200938 3.027125 -0.98604065 2.7571104 4.743871 -7.3740764 11.800437 -0.62449634 -10.738853 -6.452115 6.319243 -5.604716 -5.612467 -4.7547474 1.2230365 3.8120592 10.901089 -3.68602 9.34979 -2.723297 -5.315438 -1.9353544 -0.8212234 2.2185264 -1.9522997 14.030061 -0.3501448 4.1171846 8.25149 -5.547299 -8.930239 9.287707 -3.5163848 4.4649544 7.897067 8.67886 0.74889946 -4.513727 8.43801 8.711584 4.747848 1.3911211 5.1681223 -2.136741 3.2414093 0.08450242 1.131751 2.2421868 1.549484 1.1078216	8-HDoHE is a hydroxydocosahexaenoic acid that consists of 4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 8-hydroxy substituent. It has a role as a metabolite.
54333164	-3.4191427 8.525084 4.7530046 -5.1311316 -2.3835864 -16.677786 -1.1956928 -0.16462728 4.238909 2.2367458 3.7209225 -6.518236 -6.88286 4.2201753 1.3915694 -1.1340503 1.829107 -5.59603 -18.972319 8.382803 -7.228265 -10.967654 -6.780109 -5.876263 -6.2472157 2.2014813 3.234273 5.031751 0.6751786 -7.016735 3.3352728 -4.569202 -0.24967787 6.982466 12.415044 3.6260936 -4.1009016 7.8972015 -0.022667408 2.0774937 -6.6573405 0.07075584 -2.6612582 -1.2360985 -4.055871 0.14351219 -0.6724742 7.053785 -1.4168268 15.72892 7.1069922 -0.08105753 6.571898 1.1897017 10.215258 -0.1933418 1.3338546 7.442263 -3.0234716 -3.4220395 1.3268589 -7.6109877 6.0109024 6.4431863 -5.280221 1.2005446 5.682334 1.9361107 -1.694362 -3.271402 0.4871855 6.115132 -6.9991946 2.0988781 -3.2556093 -2.9144704 -10.796445 7.202839 -0.5197801 3.6159263 -8.322851 -5.4200916 -2.7358334 4.0186877 5.1799164 -4.1992064 7.403572 4.358414 10.024209 -1.2230226 -1.0322764 -2.9130285 -1.0065558 2.7088432 0.8896161 0.88790816 3.5359132 4.0668225 -1.7541816 -0.72216195 7.692737 0.30542454 -8.967368 -3.8311243 3.7220604 -1.083301 -3.9146583 5.6576867 0.8928762 2.782931 -5.8568745 -0.90813154 -0.9192539 -2.6155508 9.871911 -7.2379227 -4.8263836 5.868411 6.6257834 7.157997 6.5452266 4.185621 -9.975037 -1.4185104 3.8316038 -12.2718935 12.086466 10.628181 -8.284924 5.2714767 2.5026507 5.3278084 -9.382086 10.871049 14.957917 0.6251002 0.81192464 -2.1752286 16.384623 6.473432 -7.037449 -1.147714 3.4731402 5.6867332 17.47717 -10.319674 -4.5758004 11.432979 -9.28451 1.4506944 5.7023964 2.3391654 -10.618868 4.5010324 1.2762426 3.6875095 11.938885 7.9764814 14.975021 -4.391771 -12.837289 0.121230945 -5.4862914 -4.4611278 4.338845 -1.1449995 20.04249 3.5170436 -6.132092 3.6708052 4.2438016 10.114517 5.5614243 -2.7849045 -3.8143651 0.32683522 14.271256 13.082325 -5.8556023 -7.4978538 -5.9204397 -0.3346133 -8.451762 3.6076865 2.8582458 -1.1137899 2.644176 -3.5783675 4.7500463 2.1889336 6.645667 6.337492 1.3950061 1.2719792 1.2000945 4.741086 3.1697981 2.7888374 1.9396316 0.017189853 0.37968093 0.78361475 4.978312 8.660697 4.9411836 -1.3174181 -2.0776803 0.7797011 1.3545887 4.509832 3.9616327 -2.3454795 -4.7131395 -1.7375879 -4.0371013 7.3110747 -3.6307468 1.164244 6.4496107 -4.304964 -1.8264347 1.0375131 -0.62363726 7.9188943 -6.005583 -4.496459 -6.7502785 4.2026596 -1.2455381 6.167166 0.9821847 2.0304103 -1.3368568 1.0743637 1.2313298 -2.090834 6.9564457 1.2669573 -11.010074 -3.7970517 -0.918286 -1.460283 0.5654355 -3.3627284 9.651498 2.2248154 -2.2905452 -4.5168376 -3.312529 1.5047423 5.0282874 3.8547604 -2.155956 5.054591 4.722713 0.9951885 2.1859128 -8.958794 -3.6391072 3.8766086 -2.165445 -5.608799 2.1886144 -0.62008935 1.8776188 -1.1486979 5.4254584 3.127473 8.268394 -4.6321144 0.49309927 -0.19990504 -2.3980348 0.46217185 12.905854 12.437273 -1.607432 -5.6192884 4.0275955 3.7086284 -1.0768361 0.059203148 1.6895713 1.5260482 11.190354 -4.6662416 -4.3796406 -0.7946662 9.931774 3.3940868 6.050082 -3.6979175 14.102398 -6.5235453 1.3169746 -12.919045 -3.9287915 -1.4601408 7.426286 3.721327	Beta-D-Galp-(1->3)-GalNAc-OH is a glycosyl alditol derivative consisting of beta-D-galactopyranose and N-acetyl-D-galactosaminitol joined in sequence by a (1->3) glycosidic bond. It is a glycosyl alditol derivative and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-D-galactosaminitol.
71751093	-1.5373291 7.8124976 0.03414288 -6.21952 2.1916914 -8.103786 -7.9637213 3.9842644 -6.325887 2.8139114 10.010396 -9.93721 1.9409986 7.028992 3.475136 -1.7980436 -2.14222 0.48000923 -9.680438 5.2854156 -8.138462 -5.008657 -1.0655469 -9.262338 -2.9196484 0.8957431 0.2034421 9.003479 -4.169396 -4.7478914 -0.32313597 -3.3881013 1.6248618 3.5728462 1.1400337 7.2082634 0.7909659 4.5438786 -1.6430098 2.4055452 -3.5686505 -0.46588922 0.2525843 -4.1542845 -2.0805082 -3.4784935 8.471892 -3.9478064 -2.3558328 5.301233 8.6126175 0.9421687 2.8286836 3.1027498 0.056604393 -2.2914453 0.8204376 -3.1218998 -5.026134 -0.49390447 -2.2226992 -2.0104377 0.50284743 3.1012704 1.6473639 2.3207195 1.8566798 -0.17442676 -0.04738754 2.1330566 0.37269452 1.7957143 -1.5773802 3.9838004 -3.7218287 -2.1966484 -4.471219 6.968713 7.6185236 6.610494 -1.2997782 -5.174197 0.33177692 -0.5242285 1.124583 -4.7406325 1.1965717 -0.6454959 10.290937 -0.21994461 -2.1493664 -5.252923 0.36160177 1.7505082 1.4216678 3.1190746 1.5854335 -1.1070889 -5.550691 1.872957 -0.41914204 -1.7077794 -5.911186 -4.552813 1.3363612 1.1579818 -0.7827146 -5.940945 2.7930489 3.3581808 -6.7044277 -6.6081986 -7.2786913 -0.91389555 5.5722656 -3.773629 1.8804266 1.6183497 0.07322155 5.7274914 3.2539697 0.12615776 -6.7966046 -3.3518002 8.004201 -7.630845 6.2530727 8.46032 -2.3288548 0.9716627 5.5649924 -1.7595578 -7.6388264 3.2928736 3.5641737 2.0327542 -3.3366704 -5.6042476 6.1256266 1.5598392 -2.2746518 -0.82312536 -0.8955014 4.4907365 11.306212 -9.604935 -0.27504158 4.9558244 -6.592291 2.9642663 7.9256845 -4.8654695 -11.269134 1.7968035 -0.90582615 1.0787187 4.901324 2.4054737 1.9505373 -5.7337155 -3.523795 -0.13671741 -4.2570024 -4.7237363 7.342368 -2.229779 10.060772 5.996631 -4.273968 -4.0544186 1.1508629 2.4118621 5.2725177 -3.1620867 3.0728986 -4.346996 9.72785 2.2411683 -9.816113 -3.9009304 7.0900383 -0.44818777 -7.067774 -1.158885 4.5359807 2.5100868 -6.362425 3.5090806 0.048449773 1.6880425 6.48465 1.8333536 -1.7032318 -4.3679566 -6.773194 -1.2602949 2.9404411 0.8423753 0.4296676 -1.0665507 -2.3916702 -8.359758 3.6866016 3.938039 1.8837835 -1.4143875 -0.47113806 -1.1097426 6.2423153 4.161802 -2.3571835 5.600576 1.0912328 1.4100884 1.9755107 1.3265821 -4.0132136 3.862152 0.5382712 -3.5183113 3.4936514 -7.5836625 -7.0831723 -2.1540763 -9.095019 0.65181446 9.342717 -2.7041912 -0.5805783 -2.0778623 1.1225829 10.490844 0.2182262 -3.8805943 0.9647174 -0.1162861 -1.8190815 1.4707046 1.6092011 0.35241434 1.5646846 -3.4815502 -0.9487133 -1.6167567 2.7112026 -2.036788 2.992281 -0.7845581 -5.855623 4.6271734 1.0214179 7.797002 6.9553494 -0.59494513 -7.3982043 -2.739939 5.108328 -5.602542 0.59477955 -5.8393645 0.6220894 -3.5318294 -3.3774393 3.2497864 -4.0675526 0.555133 -0.15411447 2.051158 3.865357 3.6866305 2.135426 -2.2535722 0.753074 6.471518 14.165346 -3.9532638 5.3676624 3.7754877 3.3351839 0.07386409 -9.533508 -8.168575 -6.652039 7.325432 8.310108 -2.2054768 3.5007937 0.19886084 6.141123 -0.9350585 5.110153 3.0091307 7.827702 -6.3428364 3.004552 -5.6568775 -0.23875774 0.31849664 2.0354354 5.5126634	1-(4-methoxyphenyl)-2-{[4-(4-nitrophenyl)butan-2-yl]amino}ethanol is a member of the class of phenylethanolamines that is phenylethanolamine in which the the phenyl group is substituted at the para- position by a methoxy group, while the am no group is substituted by a 4-(p-nitrophenyl)butan-2-yl group. A beta-adrenergic agonist that has been used illegally in China as an animal feed additive to as a growth promotion to enhance the the lean meat-to-fat ratio for livestock. It has a role as a beta-adrenergic agonist and an animal growth promotant. It is a member of phenylethanolamines, a C-nitro compound, a secondary amino compound, a secondary alcohol and an aromatic ether.
57469	-0.7517638 6.188456 -2.4559104 -3.5916634 1.2789458 -6.1383257 -8.481839 4.2984033 -1.6019051 2.598316 5.2335978 -9.036478 -1.1099482 8.750059 2.377131 -2.0810602 0.72109574 -0.11504853 -10.78009 2.4216928 -5.9535713 -0.30613112 -4.232395 -4.0044785 -2.2197962 -1.2660296 -2.6193056 5.855148 -0.8690872 -5.2938375 1.4479282 -0.07137835 0.5875634 2.4677777 3.67962 2.3355143 1.1930456 2.0281196 0.7647419 -2.1214974 -1.6210324 0.76197475 -0.61680055 -2.8652093 -4.8878174 -0.86612266 5.494543 -1.3584167 1.7472676 2.1126132 5.4070816 -0.54393125 2.3349748 3.623992 -1.9111438 -2.5610306 0.14119667 -5.339435 -4.522513 -3.4331226 -2.2105727 -2.030756 1.9317356 2.711089 -2.8842177 0.7490314 0.13789119 1.4812922 -1.901912 3.0242836 -0.23089373 0.8053529 -4.633867 -1.0766938 -2.675997 0.5221393 -2.975986 6.016001 5.117635 6.3131495 0.87581635 -1.3338374 1.6941261 3.7399645 -2.1191552 0.17548281 2.9766693 0.14007744 6.9780307 -4.687806 -2.7987132 -5.5004053 0.4529378 -1.366627 -0.28447205 2.6314762 -1.805854 0.27437457 -3.8828325 1.3949386 -2.3003204 -2.239809 -4.0122423 0.18788555 2.144083 -0.6225138 2.3747408 -0.82762235 0.0024106354 3.2148054 -2.775428 -4.269088 -5.4876957 -2.9062052 6.6602716 -2.4787369 3.0685337 2.5274408 3.9535878 5.771422 3.8416135 -1.0220649 -7.5343075 1.1482658 5.697991 -4.9370055 8.617234 5.2722955 0.4048074 2.0207396 5.869536 -0.22991344 -7.673667 3.2807813 7.4761095 2.1790314 -1.1503501 -2.113295 4.4255495 5.341738 -1.4619083 -2.1091945 0.099647895 4.790862 7.2640524 -5.074491 -2.8021276 4.995293 -7.4151683 -0.1318937 7.2731705 -3.243653 -11.796512 1.7541575 -1.9951457 -1.297773 3.491405 2.8480573 2.2073278 -6.0882254 0.56017387 -1.6036861 -7.0347686 -4.604127 2.774662 -5.4122634 10.34356 3.8043451 -0.44698772 -2.1513302 -1.3625814 -2.4861403 6.3879023 -1.7066764 3.5594382 -3.2801828 2.0055888 -0.95503926 -2.614919 -0.6640482 4.478871 -1.2260227 0.23097369 -2.2543745 6.3977184 -0.44329298 -4.42807 3.621837 -1.7775667 0.09986956 8.872266 -1.3869299 -2.0369582 -3.379198 -3.5621488 -2.3834875 -1.1465554 -1.9127365 -0.38605338 -1.4420972 3.526569 -5.2392907 1.5969553 3.2803178 0.13726349 1.8593546 2.154234 -4.7938766 7.172497 1.6344626 0.3587879 5.0937834 1.3543434 6.7038903 2.432313 3.9592907 0.37279978 4.852092 -2.1848867 -2.1775641 1.393248 -12.335276 -5.189211 -2.9074755 -8.18323 -0.6241226 4.418787 -4.314683 0.59443307 -3.1241393 0.8335394 7.11373 -0.0039172694 -1.9915895 -0.5663868 0.14763854 1.7233996 0.22901648 2.5838091 -1.2126542 0.38198853 -5.205296 -2.9873126 0.13560049 1.1337489 -0.6596539 2.4659145 -0.048207413 -3.2717118 0.51732516 4.017083 3.9912167 5.155329 -0.6427961 -2.6151242 1.1807945 1.0695469 -4.5847654 -0.5781262 -5.2054467 -0.37045404 -1.3687458 -5.368458 5.0112076 -3.2130945 0.7871856 -1.9493523 1.1193473 -0.35634023 3.9093003 2.1917787 -0.92537516 0.77074593 4.2878213 10.167264 -3.426643 5.111224 1.7651465 -1.9564812 -1.4054041 -2.991149 -4.9468093 -2.1561148 4.3038917 2.8848553 -1.9499525 1.7452738 -1.7762841 1.3392736 -2.1493914 2.2000632 1.958241 4.8219094 -5.820552 -0.022942886 -4.398378 -0.70567393 1.9561318 -2.1864824 0.66167575	Imiquimod is an imidazoquinoline fused [4,5-c] carrying isobutyl and amino substituents at N-1 and C-4 respectively. A prescription medication, it acts as an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis. It has a role as an antineoplastic agent and an interferon inducer.
7501	-0.24341837 3.2833178 -0.909151 -1.244024 -0.33024943 -2.0042639 -4.0632105 1.3706391 -3.5850601 2.5060942 2.7789328 -1.2160088 1.7623125 3.540125 1.6104515 -0.8565208 2.2728345 -0.39136502 -2.8328722 1.9774648 -2.2575197 0.5015516 -0.22584717 -2.5167432 -0.93069625 -1.4217589 -0.26305076 2.9177523 -0.87892586 -1.5794921 -1.2753972 -0.5160022 0.10566346 0.3878859 0.727057 1.4614124 1.8616854 1.389539 -0.59749836 0.28399682 -1.177496 -0.022989094 1.9434144 -1.0555749 -0.9435226 -1.8410343 2.433048 -1.7710837 -0.9170884 0.22111736 3.2704527 0.0044837594 1.3305559 1.1223773 -1.6213365 0.1137439 -1.4220492 -0.8525106 -1.8821344 0.6792995 0.1552959 0.64291906 -0.8791439 2.1958075 0.6028801 1.6503127 -1.3866915 -0.80108917 0.64344 -0.6364912 0.63470364 1.7008018 -1.2979791 0.4904766 -0.4819578 -0.41784114 -2.441666 3.2412086 2.4420173 3.3220224 1.4444479 -0.8812485 1.3940567 0.6744803 -1.3855364 -0.70664173 0.22255725 -2.1114929 2.7861848 -0.68749064 -1.0573671 -1.9511645 0.6802304 0.8910081 -0.04341726 -0.25531387 -0.6668175 -0.5718054 -3.2012582 0.16960739 -0.5456513 -1.626797 -1.7039466 -1.0151752 -0.0030077696 1.1818494 0.5499263 -2.74389 1.5896786 -0.26350963 -0.17566311 -2.5067074 -2.8072205 -1.5470968 0.7858993 -1.5448838 0.88116074 0.08444163 0.40798065 1.9433516 0.3676019 -0.39183593 -1.3726219 -0.9657614 3.4817872 -2.8907263 -0.18376276 0.68554074 0.39290482 -0.6296125 1.4649037 -1.5625232 -3.3735871 -0.31700268 1.7768801 1.078151 -1.1342158 -3.1365426 0.18126515 1.6497062 -0.86153 0.4210406 0.31853428 1.8486099 4.1457524 -2.510753 -0.28046218 0.42139548 -2.8674834 1.1272421 3.0195773 -2.8814785 -5.7139697 1.964642 0.36108673 -0.42191535 -0.76695186 0.6783157 1.5835656 -3.5912633 0.1917714 0.548597 -0.98695546 -1.1098046 1.914132 0.81182706 2.6819396 1.652683 -0.12368555 -1.2128931 -1.0154252 -0.80287117 1.565676 -0.7775141 2.0373647 -1.9664457 2.3881605 -1.2494719 -2.0012343 0.4762975 3.601822 0.20984119 -1.7044344 -0.858955 2.6010103 -0.54328203 -5.01441 0.21773294 -0.7580869 -0.31579176 4.1018105 -0.6431532 -0.2512945 -1.3765811 -1.8511703 0.12949097 3.178495 -0.15552525 0.6239293 0.28603068 0.25666758 -3.7763321 1.5766944 0.8481595 -0.47853738 -0.7406802 0.6063535 -2.1724381 2.966641 0.99269974 -0.08053635 3.7913132 1.0602393 -0.26938197 2.4542096 -0.41549096 -0.56360066 -0.32393688 0.42052117 -1.4980286 1.1196978 -1.9148611 -2.5409055 -0.5970017 -4.0017977 1.187702 2.0080054 -0.58461 0.03048024 -1.2361784 0.5823157 3.1411831 2.8215327 -1.4771647 -0.5946758 -0.8775676 -1.1833777 -0.5948152 0.30708945 -1.2614024 -0.0054451823 -1.4264749 0.080548525 -0.9387848 -0.918654 -0.3601897 0.40542465 -0.5707446 -1.9456792 1.8424063 0.32233518 3.1458993 1.1932983 -0.9536237 -0.49923623 -0.056690633 2.4846077 -1.7804742 -0.64511925 -2.6411695 -0.7607181 -0.49193478 -3.7098062 -0.6058737 -3.748586 -0.27074283 -0.22924033 0.18922812 0.2826157 2.299953 -0.4535601 -0.92837214 0.8847441 3.0762515 1.9726186 -2.1064765 2.0764973 4.3900843 0.85733414 -1.5114502 -4.3502035 -3.0517144 -3.073523 3.1523921 0.64459234 -1.3331864 1.5591875 -1.3129742 1.7799197 0.24969907 0.23904385 1.1653974 2.7132785 0.33724743 0.995162 -0.6194915 0.7733252 0.5400094 -0.3778466 2.1061926	Styrene is a vinylarene that is benzene carrying a vinyl group. It has been isolated from the benzoin resin produced by Styrax species. It has a role as a mutagen, a plant metabolite and a mouse metabolite. It is a vinylarene, an acyclic olefin, a volatile organic compound and a member of styrenes.
3025986	3.439608 3.6084795 -2.229626 -4.71111 -1.0772392 -0.64282817 -5.4975743 3.9302385 -2.5731328 3.9556928 5.2862735 -3.646362 2.3904376 8.178167 2.275379 -2.4615495 7.6528597 0.9238846 -8.058245 4.5604305 -6.688619 -1.9153398 -3.9578867 -6.9105005 -5.9589305 -0.57436025 1.6581099 9.148252 -4.9584947 -3.115975 1.408045 4.698302 4.5891247 8.582425 4.387072 4.146505 2.8517568 1.6244944 0.99369365 0.32852316 -2.7826307 0.96154803 2.374973 -0.31901628 -2.29362 -0.18169641 9.210346 -5.307606 -0.75141925 2.2931542 5.340788 -0.7746566 4.3452682 3.5453162 1.1960111 3.8711042 2.3156874 -1.1980332 -3.9815724 -3.1577773 1.6299573 -4.7570267 2.5309243 6.5358667 -3.2777143 0.4341833 -0.12621096 2.1888816 -0.6486246 0.78938216 -0.81120086 4.9476957 -6.5713143 -2.006645 -1.2422588 -0.33332703 -7.0606685 4.445102 7.5421734 4.7048197 -3.2498035 -1.9072462 2.4163868 6.434593 2.7096674 -1.3438307 3.1708639 -0.8368349 10.473652 -5.090891 -4.661248 -3.3588479 -0.88327205 4.4177995 -1.7413572 3.2095685 0.71707505 0.27412066 -1.6674618 2.2992852 1.282906 -5.115676 -3.218353 -1.8091297 3.6713192 -0.40085155 -3.5767884 -1.7879063 -0.7680876 8.661881 -5.7641273 -2.843336 -4.644589 -2.8136594 2.043594 -5.044013 0.8420323 1.9903313 4.7725854 7.6912956 2.2412589 -1.9743338 -5.0593953 -2.788164 7.6529975 -9.283421 13.217083 3.2489042 0.0160968 7.5354033 5.4862537 0.16514842 -11.057764 6.5868664 9.82552 1.6091765 0.80636513 -0.6062707 6.8437033 9.264215 -4.0627503 -3.2184403 2.160028 8.03661 6.729369 -8.938074 -4.3570304 8.047662 -9.737027 1.1778791 2.676212 -1.896158 -7.5772166 2.54848 -2.1299002 -4.697472 1.9759464 3.230964 4.535707 -8.063886 -3.1645901 0.7065204 -11.380043 -3.353177 -0.5653434 -6.3909087 10.357156 6.2259407 -0.0987611 -3.420831 -2.2704432 -0.67113686 6.3546314 -2.3301835 2.6138937 -3.7708867 3.8265152 5.067521 -3.1781175 2.9956837 5.601491 -1.4883245 -1.0647541 -0.09747749 6.1242676 -1.8208599 -3.2529118 2.3195329 -1.8541378 0.1153291 11.54475 1.2330364 2.3501587 -5.3556943 -2.0370047 -0.6711594 -2.3523858 -4.217486 1.3407416 -1.3143908 3.304526 -5.867888 2.8375964 3.846996 -3.7511544 5.246619 0.33858806 -1.4867321 4.177458 4.566434 2.8766575 5.6137843 2.6909432 6.4600186 6.438547 6.464256 -1.2575368 2.4323707 -2.6820593 2.0468826 5.4279156 -7.1186604 -6.2772284 -4.0184846 -6.192761 -2.6091104 6.000893 -4.944239 0.6321666 -3.166884 -2.6820385 4.910507 1.9833231 -4.5725574 1.2273909 4.9511023 -0.42983735 2.4481478 3.9774153 -1.5241717 3.3568683 -5.749972 -3.6392598 -1.522546 -0.77239716 0.85895306 7.4652185 1.7969683 -3.8510818 1.3758061 4.3848815 6.629105 7.383881 -0.6887405 -6.8824 2.787801 6.2132225 -7.450263 1.4294314 -5.9264965 -3.6348805 -0.8990771 -7.74152 2.1579075 -6.493387 -1.8573853 -0.052654296 2.444691 6.064242 4.7580075 0.3732264 -0.17047586 3.2617035 7.4620347 9.95089 -9.007905 -0.34163332 1.5599304 -2.7481587 -2.5828187 -8.453908 -4.2453146 -5.91974 4.2682533 3.6293378 -4.9717336 -1.3065236 -2.0757828 5.2520604 -0.55540234 6.864511 -0.032637 7.940359 -2.5925076 0.5741564 -8.588554 0.97604537 4.536908 0.19183324 0.76157933	N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is an ATP-competitive inhibitor of CDK2, CDK7 and CDK9 kinases and exhibits anti-cancer properties. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an angiogenesis inhibitor. It is a piperidinecarboxamide, a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide and a secondary carboxamide.
86289951	5.0447087 4.48005 3.9391177 -2.2210722 -2.0936744 -6.192479 0.7612882 6.260577 1.8205341 5.58923 5.8058343 -2.188525 -1.5729803 1.2493169 -0.77001953 -4.8227334 2.4500406 0.08085269 -6.062152 2.6509712 -8.145404 -6.1962423 -5.512287 -4.6252747 -6.988431 1.8622429 0.9397481 5.397191 -3.9583952 -4.0294223 -3.9011157 -1.9828446 1.0647559 4.3075438 5.8742795 3.0970361 2.7678523 6.2314816 -2.3850691 3.21989 -5.287489 -0.787233 -0.5752727 -3.41135 -4.6163187 3.5691628 4.7467246 -2.1381679 -3.3254926 -1.4648348 8.935714 -1.9645097 5.575827 2.6010072 6.263375 -0.21206999 0.9234496 -2.863705 -5.0743036 -3.3073025 3.8893085 -4.2510295 1.8476201 3.9589412 2.381188 1.3564715 2.562293 -1.186253 4.1807413 -1.6458292 0.7533678 3.4006255 -6.9981103 1.519431 -1.8064511 0.35270283 -5.9158044 0.87230825 0.9815037 -0.0777114 -1.6027033 -4.855128 -1.5171863 -2.1475642 -0.34104612 -0.9598333 5.2867384 5.927926 4.019684 1.0376048 -1.936743 1.3641591 1.6649046 -0.85625833 -4.7488685 2.4307158 7.333382 -1.1460975 3.6421497 1.4981297 5.558733 3.4811432 -2.1783528 -1.9468013 -6.5761285 -2.0763984 -0.24954198 -1.7343053 4.914492 6.637458 -6.3171163 -2.2141213 -3.3877227 -0.08137618 4.899859 2.6233814 -0.22344655 -3.888006 3.4692442 1.7927111 7.64352 -1.2550788 -9.368439 -0.52071476 0.32682025 -6.6545744 6.5852165 6.1653385 0.8120006 6.221655 4.2586308 -1.6134996 -5.0929356 3.624752 5.046241 2.241328 6.5395555 0.27603394 8.733362 1.4357805 -1.4464241 -0.27088085 -1.0010586 5.471716 7.450453 -8.128524 0.49589747 8.533976 -3.4158025 2.198462 3.3698425 0.5191916 -6.905206 -2.6629736 0.06786753 3.5863092 4.5084424 6.3206754 6.084697 0.109552406 -4.5258007 3.6864874 -5.6887627 -3.933009 1.1160285 -5.0357428 5.765936 3.274914 -7.8382206 1.4523175 5.14592 6.6865077 2.4007218 -1.5638114 -0.3984155 -3.853648 8.351076 4.740484 4.5869827 -3.1630623 1.0689546 0.57515174 -3.1937835 -1.4954062 0.10888228 -1.0039994 -0.027897432 1.0841464 2.097218 1.61535 3.088839 8.0376625 1.49098 0.4136674 -3.957907 1.6215692 3.2087164 -0.74636674 -3.8846698 -0.59140354 -8.622925 -2.7034898 5.30659 6.880348 0.9621423 1.2456915 0.32472724 1.9006102 4.7015243 5.5929956 -0.8262875 -1.3202107 -1.6549847 -1.0899906 -0.8576442 -0.36093944 -2.003964 2.0867977 7.34507 2.8234994 -1.8346387 -1.8288318 -3.262012 3.129127 -5.5363164 -5.8349967 0.122548826 0.45501995 -1.3280497 -1.2019771 -0.5674328 5.095145 -1.1922181 -0.64578605 0.83091986 -0.9611395 6.6790633 -4.0393157 -0.42981023 -1.1501577 4.131868 0.8006741 -0.13694902 -4.5462356 6.4882874 0.23213501 -0.090825394 2.081838 0.606792 -0.47658426 3.286261 1.8715034 2.3866994 0.81636953 -1.430447 1.1762788 1.1326509 -5.6827908 -0.44255292 -0.9605553 1.9046695 -0.17144716 1.5614676 -3.0674052 3.8951828 -1.3221543 -0.3511279 -1.2916703 2.6722891 -2.6853573 -0.70372903 3.2838478 7.43048 -1.0705502 7.20361 2.6587186 0.39221138 -6.8266973 -1.6558386 1.1931856 1.079814 -4.0371475 -7.794743 -3.022534 3.963489 -4.146232 1.2930833 -3.4103746 1.6490806 0.7812347 7.943339 1.9215497 3.4297328 -3.6529517 1.3420771 -3.562334 -3.679213 5.882435 5.4990487 3.9544272	(R)-3,5-bisphosphonatomevalonate(5-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-3,5-bisphosphomevalonic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a (R)-3,5-bisphosphomevalonic acid.
21592366	-4.2314243 -0.4207972 -1.5117693 -3.7485507 -0.74561185 -6.334987 -4.3769636 2.5457098 -2.488122 2.3970819 7.0289197 -8.762134 2.7965934 13.468121 8.600627 0.55764174 6.6619554 0.8554479 -14.507852 3.751769 -4.611616 -4.029031 1.9452443 -8.421423 0.38535863 -0.18448055 -1.669605 11.209169 -2.3421752 0.11268914 0.23470989 -2.5210357 4.7869096 3.2748652 2.4724722 3.74123 -0.16979897 3.1205611 1.1762054 -3.3585143 -0.18554801 -3.4821491 -3.1513836 -8.637509 0.920915 -2.921841 8.438577 -3.888108 1.9632636 8.154829 6.338145 -1.2587764 5.5658436 7.8128185 -0.86429757 1.1003387 -8.257137 -3.1243627 -3.0136628 -2.900414 -4.2729144 -2.6274934 -2.6014862 2.3428156 1.2150347 -2.4331954 2.0287926 -1.0987257 -0.022663862 4.8161545 4.756663 -1.1226214 -1.4327503 1.2685508 -3.1395175 -3.3675778 -5.2870064 8.9990635 11.744196 5.102335 0.64652514 -3.4336522 -1.3343651 0.18586907 1.8013444 -2.0428514 -0.9026437 -2.800337 11.721747 -3.5487628 0.22733511 -4.7212396 2.010949 -3.3126464 1.9063729 2.9359026 1.1717304 0.44305012 -3.1875675 1.496429 2.4177215 -5.9487596 -9.487833 -4.147522 3.1356814 3.0263484 0.3629573 -3.3086238 4.063053 -0.16384242 -5.185993 -1.8672439 -5.174297 -0.85526735 5.962171 -2.7449129 0.2618975 -1.0222789 5.0710015 7.538591 6.6345124 -0.7741782 -4.8109765 -1.4405441 8.493095 -10.4710655 4.9933105 6.546673 -5.3605146 4.870572 4.062772 -3.4312031 -10.399616 -0.7574189 11.526963 6.2000113 -0.030065164 -4.5711102 7.6438613 7.59947 -6.8568025 -1.4600368 -1.5839375 5.294286 9.782872 -9.811127 -2.138241 1.9222418 -8.735353 1.4869101 6.1345124 -4.1489816 -17.237522 2.6865878 -2.7312984 3.763816 6.7782598 1.90065 0.24386983 -5.268471 -3.9341166 0.5667502 -1.9730948 -3.195275 9.4879265 -3.411911 7.0955424 5.526458 -0.88758826 -2.9855757 0.5803299 3.3624532 7.481696 -4.1217847 4.400138 -2.1523848 4.905501 1.2217791 -5.5375423 2.6310232 5.0727625 -1.0334246 -6.261098 -5.0357313 6.9587274 -3.2225845 -6.2874336 3.162715 0.20128232 3.8509352 3.9220772 -0.14682752 1.6102324 0.5445372 -7.176785 1.4927447 3.7708046 -3.751389 -0.055440158 -1.2799704 3.2712636 -7.514532 6.3598137 1.2762719 -0.9273835 -2.833764 -3.2074907 -3.5203445 3.690531 1.5777729 -5.955924 8.170112 1.2431071 -1.8405842 6.11334 -1.8309103 -0.9400165 3.2051203 1.8068111 -3.0682864 3.9166458 -6.3847394 -5.4492526 2.0756125 -8.853874 -1.0328379 5.5675178 -4.624341 1.9998101 -6.1387415 5.3780284 7.0771365 2.6366024 -1.5605408 -2.1121333 -0.29425678 -1.1272746 0.5132016 0.20684803 -1.7413509 1.8296404 -7.4231234 -2.8688557 -0.33432811 2.3570173 0.51703596 2.8716815 -0.002619788 -2.6082969 5.288763 1.7679539 6.2348256 5.7615304 1.8194333 -3.4054098 -1.9425201 3.0697591 -9.744601 1.4659429 -5.761833 0.14916854 -5.52755 -5.194206 1.8800733 -8.46933 0.7596599 0.19369566 1.5789003 2.2740612 3.8495882 3.0718057 -4.8523064 1.0146269 13.502923 9.547705 -1.4549222 4.425124 6.351016 2.2276735 -2.8798149 -10.643475 -6.1627493 -10.613259 3.7498596 7.839441 -5.2185388 3.7425702 -2.3426158 7.666999 1.9516338 1.583473 1.9057593 7.9938135 -3.885363 4.134313 -2.9147496 3.3646326 -0.45712048 3.9168062 2.690012	Colpol is an organobromine compound that is 2-bromobenzene-1,3-diol substituted at position 5 by a (2Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-en-1-yl group. It is isolated from the Red Sea alga Colpomenia sinuosa and exhibits cytotoxicity towards P388, A549, HT-29 and CV-1 tumor cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, an organobromine compound and an aromatic ether.
4022878	-1.8465936 1.8807904 -2.5080771 -0.96719193 0.39059427 -5.860102 -3.4258502 2.2231624 -1.8474177 2.6616328 4.506622 -4.482309 0.60977405 2.0917802 2.7556436 -3.4287984 -0.36474416 -0.5818209 -7.570782 2.6219854 -3.987963 -1.7931376 -0.3255926 -2.9884558 0.14713857 -1.3476157 -0.9187318 3.404971 -3.0728397 -3.648685 -1.6763918 -1.2086036 1.5912527 4.553337 0.27871016 3.5784435 0.12488972 2.071084 1.4116993 0.02381993 -0.7534934 2.069264 1.607965 -0.18909082 -3.4850328 -0.4202923 5.117844 -2.4654002 -2.6152675 2.9098713 3.983118 0.90836567 2.9212773 2.4275236 -1.0406883 1.4045067 -3.0753398 -2.693616 -2.9898865 -1.9792589 1.3967578 0.2845079 0.4674435 -0.2089026 -4.787504 2.526022 1.0418648 1.2443889 -0.71286404 2.2333577 1.9384621 0.57422316 -2.5625033 0.28877622 -2.0170195 -1.6265692 -4.191752 3.395151 5.4202356 5.743112 1.2670408 -3.1831422 -0.6300456 1.7356439 -0.61979234 -1.7708645 -1.3655125 0.89388514 4.014265 -0.38602543 -1.1843485 -3.95987 -1.9078386 2.1243496 -0.3284548 1.3430859 4.360371 -2.7785625 -3.9983084 -0.007643819 -2.4293587 -1.0471041 -3.8551443 0.26483497 1.5783263 -0.16472201 -0.37776828 -2.8624759 1.4905187 1.7270424 -5.794387 -1.007407 -1.5044951 -2.5240595 3.3669448 0.33319986 3.5532053 1.387255 -1.0076184 5.3826327 1.5938426 -1.9311686 -3.433573 -2.9434526 3.4304307 -2.2284515 5.347648 2.541543 0.20419838 2.1142666 3.7868104 0.15388052 -3.5176675 2.5004044 2.7624295 0.1938759 0.88142425 -2.5928898 2.354651 2.9526052 -1.4527551 -0.5175107 0.22653589 1.1324816 7.655258 -2.6427534 -3.1761143 3.5905619 -2.6418707 -0.21427794 5.698219 -4.0859094 -3.8787365 -0.7457214 -0.992555 0.28415832 2.9988866 -0.7879443 0.90229285 -2.989155 -0.47900924 -1.2177669 -3.6082516 0.09627241 3.0579312 -3.4226754 6.898175 3.246025 -4.0713406 -1.9002818 1.93771 -0.26388752 4.0394187 0.099134475 2.3308504 -0.79513425 4.8061485 1.7528396 -1.8261501 -1.0738524 2.8552754 1.4282777 -3.3678138 -0.9716419 1.851929 2.4824028 -4.167971 1.7466841 0.7997585 -0.49706638 6.102721 1.1365547 1.7410474 -0.029325748 -2.4726114 -1.6805577 3.4613357 -0.03863542 -0.2664935 -1.4549055 -1.5145621 -7.487713 2.4604774 3.9720213 0.7885124 2.0069597 1.1435198 -0.9606787 5.180229 3.981627 -2.7706592 4.7677813 0.801352 2.3369129 3.838732 1.6842624 -1.2074046 2.2601333 -1.5068175 -1.27809 0.5073394 -5.833604 -5.5109415 -0.0020762011 -3.69273 -0.9802037 2.9775717 -0.87151164 1.822025 -0.43486777 1.714674 7.9066505 -0.35374182 0.015085816 -0.95490396 1.5049447 -0.120362625 0.40171796 -0.86607677 -1.012754 1.3185564 -2.6609921 -1.9819262 0.7539108 -2.644722 -1.7760515 4.463684 -0.85468155 -3.3494477 0.7387004 0.5744829 3.5250523 3.5813444 0.9672935 -3.4652548 0.39026275 0.91315395 -2.1374211 0.93261075 -3.390493 0.24852876 -1.9649491 -1.3387637 3.175108 -2.2320316 -2.1291263 -0.6023395 2.703819 0.75002444 3.48445 1.2826593 -0.6309187 1.2321454 5.8439302 6.339325 -3.5042245 2.5873215 2.673781 1.9117519 -0.28372994 -4.0935316 -4.312651 -1.6713662 4.453379 4.1585045 -3.8652716 3.3973684 0.31002504 2.8906558 0.025563672 5.2315974 -1.7659893 4.3459983 -2.6857114 0.33111495 -3.0202007 0.35177436 1.0795809 2.4066768 0.8840494	Sulfacetamide sodium anhydrous is an organic sodium salt that is the monosodium salt of sulfacetamide. It has a role as an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antimicrobial agent and an antiinfective agent. It contains a sulfacetamide(1-).
21704	-0.2881645 7.4702234 1.4224585 -1.785959 3.288999 -12.076473 -5.7704377 4.6919193 6.539248 4.591964 3.2804134 -9.025625 -4.3060484 8.994462 4.551634 -1.2088127 2.348444 -2.9713867 -15.951278 4.8284225 -6.1399183 -5.2686834 -10.052699 -3.0373433 -5.5870776 0.46675655 -2.386593 4.5572724 1.3798842 -6.27514 3.1803656 1.8128594 2.655965 2.854008 9.661683 -0.3662777 -0.22611031 5.6119223 3.9634006 -3.3392982 -5.8689785 0.675354 -1.7310599 -0.645418 -4.2334437 -0.5481834 1.5603102 2.2538853 1.0612602 7.2425137 5.40333 -2.2988524 4.5916867 3.025815 5.3156533 -1.4617281 -1.0797827 -0.9308235 -3.1029434 -4.2911253 0.07662123 -3.4179344 2.6699877 1.3389132 -4.48888 -0.78454363 0.9062474 2.1383507 -1.0347029 1.1138265 -0.043923736 0.47294462 -5.539257 0.7224567 -1.4716401 0.22670236 -6.532301 6.8139787 1.9677876 2.7366927 -1.614837 -3.6700478 1.0723909 4.8081408 0.3774881 0.6844707 6.6520486 1.1293193 4.481702 -6.1357265 -1.4077468 -3.4550173 1.2003647 -1.5905122 -1.2868357 -1.6918417 2.7106862 1.0136393 -1.4605594 -1.4591687 1.3804651 -0.19025159 -7.0771422 1.1432014 5.1240396 -0.11520043 3.2948418 1.1851064 1.5134788 5.1257734 -4.9627705 1.108165 -0.6649619 -4.1171503 9.606086 -3.93748 -0.051559664 2.4510376 9.109966 5.8972936 7.679691 -1.2489451 -11.629644 -0.3334906 6.3462143 -7.3747888 13.053035 4.0751143 -3.5953605 5.9503846 1.3113898 2.4217606 -7.358922 8.502955 13.854708 2.6575186 2.421213 -2.511965 9.557918 8.845537 -0.22458565 -1.9023113 4.720043 5.4670353 11.067139 -4.35076 -4.572706 10.622717 -11.006 0.914654 8.140139 -0.26514688 -11.285836 0.92394537 -2.3652844 1.5708247 9.966571 6.2427325 8.88097 -4.561305 -3.785834 -1.1268586 -8.6415415 -3.4662209 2.3816833 -6.0077715 17.01885 3.9563756 -1.9741571 -1.3673241 1.9953626 -0.97925675 8.031225 -5.1580486 2.502498 -0.8455491 3.363316 0.10933474 2.2517786 2.0925992 -2.4373715 -0.4056251 -0.6923781 -3.894326 6.7204494 -2.7956023 -0.7317678 -2.9745219 -0.46665192 -3.6881518 9.866715 -0.54999083 -1.0107193 0.32448822 -3.1485984 2.4066236 -3.0019836 -3.802461 0.45260626 -1.174413 3.292747 -3.070558 4.238587 6.8312926 2.0739894 1.4727008 0.7995506 -5.2407994 4.8365436 4.8760767 1.7959247 3.6157298 -0.5907459 5.8987265 -0.7907035 7.4628806 2.4890823 4.5977535 0.33244792 -3.7186463 0.044148237 -12.015287 -3.314521 2.2605112 -4.4414682 -5.8359685 -1.4047544 -3.7807057 3.7533655 -3.6330204 -1.1753755 3.9978454 0.6170087 0.20647424 -1.4233991 1.3983592 6.225282 0.20251295 -1.9580344 -2.6716151 0.030977815 -5.655687 -4.2324977 0.030228846 4.0698967 0.61436665 1.2755615 -3.6593845 -1.6994392 -2.923841 4.29967 4.327265 2.2904677 0.41873455 1.82268 5.6513066 -0.8181471 -10.50591 -3.8806667 -2.3148425 -4.502631 -2.9261723 0.19371092 3.5583167 -0.83845836 -2.2235203 1.5382657 2.7719204 0.818797 1.3697343 0.8483627 3.1212091 2.9743695 0.57589996 11.241661 1.9061633 3.2112021 -2.842251 -0.17321342 2.579845 1.2291286 -3.453882 0.7603364 -0.13588035 3.6164262 -6.799198 -2.0316694 -4.461323 3.2615776 -2.5891898 3.3404882 -0.2624722 7.489954 -2.9642715 1.2106768 -6.522363 -0.50720304 0.8961191 0.0025887936 1.2154262	Adenine arabinoside is a purine nucleoside in which adenine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It has a role as an antineoplastic agent, a bacterial metabolite and a nucleoside antibiotic. It is a purine nucleoside and a beta-D-arabinoside. It derives from an adenine.
7048523	0.6063582 0.87955576 1.5654941 -2.6746178 -0.71504676 -2.9029195 -0.45069912 2.5852375 -0.94392705 1.8369936 2.3017278 -1.8614104 0.15676638 -2.4228916 -1.5000092 -2.976819 -0.20092437 0.29508004 -1.6419308 0.5241574 -3.2902153 -2.96787 -2.5447435 -3.3549006 -0.14818719 2.6185157 1.8196912 2.2443984 -1.3947184 -2.9133766 -1.8659319 -4.158967 0.27833667 2.507955 1.3245687 1.4008732 -0.061003044 3.7773116 0.4849621 4.124963 -1.7026684 -2.5372505 0.37497628 -0.4774863 -3.453105 1.5089904 0.34838933 0.6262336 -1.9005024 1.7819005 3.2164228 0.0503031 2.6580498 2.7382574 1.7706294 -0.53566337 1.3927097 -1.2716434 -0.71328163 0.12708452 0.6433624 -1.6549038 0.65759295 1.3624933 -0.909237 0.31081155 0.99260265 -0.17809513 2.1701522 -0.5028262 1.1109953 2.2817597 -2.1916487 -0.39804545 -1.9860958 -0.90128756 -2.2122881 -0.2713146 0.15478024 1.8086231 -1.651489 -3.3536727 -0.8093561 1.0853827 1.1378005 -1.0241578 0.3379621 3.075168 0.6974759 0.46771747 -0.48879302 2.6025214 0.30451772 1.4081743 -1.9844154 0.2729841 1.0321848 -0.3361103 -0.4924567 -0.7208962 1.0089586 0.107605115 -1.9430884 -2.1054037 -2.4957178 -0.1194952 -0.25962383 -2.330049 1.1495498 1.7408103 -1.6468294 -0.6165121 -2.819102 1.0106324 1.2179304 0.27650112 1.3062513 -0.25551498 0.96133834 1.6821554 3.5785909 -0.72633755 -2.1199431 -1.4887685 0.1504803 -3.3206255 2.8618035 2.6558661 0.29823816 1.1836668 2.9033897 -0.92282355 -1.7691885 1.154757 1.6987554 0.419817 1.0046526 -0.1876131 6.0079675 0.79260504 -0.66425544 -0.10812294 0.4668114 3.6412046 2.9226594 -3.934089 0.22437403 2.7526934 -1.3879848 1.229147 0.75400805 1.3469869 -3.5910003 -1.4003154 0.03778912 0.68654567 3.5012822 2.1004372 3.6860387 -0.63517463 -5.2752876 1.3200486 -0.91430193 -2.6309664 1.4207935 -3.2381935 1.8122784 1.8795953 -3.5547776 2.631308 0.6761984 1.7175914 0.75413376 0.34560722 0.39908117 -0.9207763 3.832084 2.367661 -1.1521074 -3.9702983 2.9679222 0.09966136 -1.9811342 1.0450436 1.9484197 0.13753974 -2.2974422 1.2284732 0.73185325 2.9969764 3.1853423 4.6485553 -0.36511415 -0.19780362 -3.3954513 0.6163784 1.2274594 2.2901938 0.958167 -0.39264733 -4.1826863 -0.4755647 1.912228 2.899665 -0.6203101 -1.3926991 0.9877358 1.6925299 1.062434 2.3072486 -0.97492015 -0.22644196 0.31662506 -2.1829896 1.2113372 -1.2613665 -3.1444993 -2.2575746 2.2158918 0.22335455 0.20863631 3.0163205 -2.2226574 2.2917504 -4.140694 0.10913074 -0.16765785 1.2382286 -3.145427 0.8121215 -0.1341404 0.6861487 -2.7036495 -1.8093274 1.7503829 0.47726738 3.708415 -0.90214515 -0.37813067 1.0050794 1.8479743 0.8310475 -0.7361064 -0.8580671 1.1954012 -2.0861695 -0.6438849 1.6555177 -2.0538635 1.2659848 3.460301 0.65928775 -1.0743413 0.5303464 0.053890362 -0.23774055 2.8433108 -2.523663 0.22993478 -1.867196 1.957672 -2.6499434 0.89778996 -0.8472 1.0353711 1.1287363 0.2659096 -0.541875 2.7383711 -1.5132571 -1.8370879 1.3605944 3.7882216 2.4219024 1.8164862 0.6930102 0.48276955 -1.0439014 -1.8674307 -0.7030882 -1.5986488 0.5888687 -1.0119474 -1.8154318 2.7082918 -0.20275009 0.29802233 -0.59124094 2.2481973 -0.19922376 5.018435 0.6833065 1.6725018 -1.1638657 0.16993982 -3.1253543 0.53127676 -0.10261536 2.8662963 1.6124837	5-ammoniolevulinate is the zwitterion formed from 5-aminolevulinic acid by transfer of a proton from the carboxy group to the amino group. It is the major species present at physiological pH. It is a tautomer of a 5-aminolevulinic acid.
11966146	4.6191096 20.697096 3.6428092 -5.637785 6.1067033 -25.055733 -2.2638419 14.10611 6.310443 12.272082 13.746254 -13.970371 -1.8712637 9.686697 5.8859124 -6.8466015 7.423776 -2.2043767 -33.897346 15.160817 -19.82751 -18.55556 -18.9235 -14.971049 -16.477436 5.4780116 4.3476076 17.6313 -6.5130973 -13.811185 0.49322742 -0.039962478 2.8038201 15.715454 19.15476 7.7928715 3.7937624 17.658642 -0.14727893 2.629792 -12.702583 2.3516395 -5.541825 -7.939478 -18.815723 -0.5430927 7.9996367 0.28396213 -1.7208622 10.874417 19.946074 -0.3490675 11.582089 10.311276 17.858404 -4.033937 3.487403 0.13710412 -8.229838 -13.764392 4.660496 -12.390571 12.674349 16.318823 -6.5338964 -1.0614543 7.1748323 2.4559891 4.4831333 4.572722 0.69852215 9.236684 -21.401094 8.773431 -0.94340634 2.579589 -18.289276 9.367319 5.6111584 7.3981166 -8.623494 -9.184739 -1.3247862 8.985983 2.4529338 -4.273755 12.402407 6.348423 16.40347 -9.786845 -5.5719204 -3.2776718 6.493283 4.3218765 -6.150804 0.78103125 14.041882 -2.2962797 4.856637 2.312648 10.341786 7.8360825 -11.860032 -2.7612228 0.32297996 -3.6743708 0.19268027 0.904374 6.216594 20.791384 -17.796177 -6.0933843 -11.806155 -2.3181105 13.632401 -3.1772387 -3.046729 2.50139 12.313815 12.710907 15.466122 -1.0379472 -25.282104 -0.25466573 10.306478 -20.038048 28.770735 15.030506 -5.2132077 19.652164 12.879577 1.9488497 -18.382513 19.1478 26.64475 -0.16586779 6.4197426 0.42744657 27.1911 16.343779 -1.6662314 -5.8902125 3.4994059 16.512192 27.216326 -22.392694 -6.499478 25.203188 -23.350359 4.1423407 16.052559 -0.23753059 -24.44475 4.907528 -7.0335016 5.6523724 20.131165 20.545902 22.902 -12.580019 -13.557327 0.9040905 -21.616274 -9.846131 7.5280933 -11.400348 31.06875 10.784506 -14.696287 -2.8746886 5.824823 12.168284 13.125565 -6.595663 1.0539012 -6.2333794 24.167488 9.860034 -2.0368385 -4.04425 1.3539311 -3.4419224 -7.1797047 -1.7380941 15.349963 1.6698483 -2.2086954 -3.9321213 3.150309 -1.6144261 16.307497 11.48499 4.0830317 -5.4178443 -4.3711863 7.552718 3.2722545 -3.6500137 -2.8958917 -2.3731766 -7.444266 -10.087446 12.389991 16.08474 3.0322037 4.01358 2.5412562 -3.8611813 12.398262 13.239647 6.0471153 4.342313 -0.5369145 4.783385 0.71695733 12.844746 -5.6332088 9.135285 12.242427 -1.2960128 -3.6238382 -9.002722 -7.158403 8.639798 -15.741262 -10.305333 -5.9664836 2.7510457 1.5785174 -1.8852667 0.37444687 12.986946 -6.9685407 -5.135591 0.031052738 1.3370904 16.818872 -3.6051457 -3.7343638 -5.957639 5.5846205 1.3287636 -1.1259656 -5.1160016 13.145204 -2.5147245 0.062063262 -8.983164 -4.0470295 -2.474305 14.508699 8.586031 5.056596 1.3634993 -3.0238104 8.100605 4.5176945 -19.95152 -4.5338306 -1.2876707 -3.1406286 -9.410977 -4.3853736 -2.2326229 6.121836 -3.0720742 9.559023 3.1238012 8.688311 -6.7499127 0.7928227 5.862592 11.765915 -2.599942 23.521967 5.4196925 -3.2291574 -13.267262 -0.7922499 2.006498 1.216687 -5.9186897 -7.364595 2.0135417 12.580002 -10.4687195 -0.67948616 -5.970814 9.061464 -6.19957 14.081265 -4.7885 15.616712 -7.6133585 1.5210948 -18.698492 -3.5755286 8.422994 6.661953 7.214017	(R)-3-hydroxybutanoyl-CoA is the (R)-enantiomer of 3-hydroxybutanoyl-CoA. It has a role as a mouse metabolite. It derives from a (R)-3-hydroxybutyric acid. It is a conjugate acid of a (R)-3-hydroxybutanoyl-CoA(4-).
11343839	-2.211429 23.804169 10.493496 -0.52396005 4.5605135 -53.133186 5.610936 1.5535604 29.4404 10.940753 -1.3913409 -16.351395 -24.927816 20.46756 12.079653 -6.879046 13.152245 -17.167238 -64.55018 30.816362 -17.70303 -36.474403 -28.091274 -16.212048 -27.080273 11.210158 3.9731934 17.525074 2.351489 -13.905018 3.9115005 -2.763596 8.355603 24.455803 47.767193 -1.2471606 -13.060252 30.034788 2.5404115 0.85807526 -30.798437 5.2424717 -7.756467 1.59534 -12.345371 1.3664012 -3.0006964 17.17123 -3.42929 51.71241 19.70645 -6.755004 24.639053 2.9526484 39.283615 -1.2432473 -10.534104 21.591782 -11.302143 -7.518076 9.276164 -21.60383 3.430534 19.544176 -12.872579 -1.5950706 7.47091 10.639935 -2.0209053 -19.793417 1.7098291 13.173531 -25.09797 14.011548 2.0469182 -14.324265 -40.62766 31.346783 -3.6996443 6.513966 -21.250011 -19.226984 -12.093501 7.74281 11.1932125 -3.7754204 25.462257 8.589238 21.705807 -11.184633 -1.9311343 -1.2858143 -0.10918833 4.7563534 -4.392524 -13.802853 22.575544 5.650901 4.113002 -5.6497016 26.80489 2.9872706 -34.490738 -0.6929859 20.989641 10.766256 2.8527925 5.6571035 6.774118 14.139261 -18.57107 16.849579 8.803292 -5.0511203 37.924545 -23.379261 -10.6203165 10.876018 27.72193 21.65736 28.361576 8.367088 -36.820168 -7.5170226 13.247672 -52.946938 41.572067 21.490507 -30.786964 22.105375 3.988074 5.652093 -28.028683 39.037106 57.534397 10.811077 18.158842 -7.7016654 38.17931 32.706482 -22.557936 1.8506508 10.934531 10.43649 58.57252 -19.177011 -21.776236 44.485264 -34.69633 8.732391 27.531477 11.098534 -24.739874 8.07356 -4.9168105 19.881903 49.081913 28.495268 50.713173 -11.477862 -44.436317 3.1093028 -24.05008 -1.5357813 16.907745 -7.1108537 72.99253 19.01052 -24.943848 0.2294843 22.012772 29.519411 20.038795 -8.923361 -7.4187217 2.4975169 34.101887 28.077953 -8.497629 -5.7676964 -27.367235 5.539382 -24.43491 -1.751102 7.6197486 -8.597595 12.072666 -23.05617 9.584663 -2.6635058 17.495983 18.344978 4.800808 15.71171 -0.3483197 21.16554 3.7602267 3.9007733 3.9955242 5.0157866 -0.62392867 -4.537275 17.727625 33.58257 16.347353 -3.939425 -8.746902 2.1813555 -0.69169164 23.103127 4.695316 -5.7921796 -19.852802 -11.418584 -13.023163 20.317446 -7.1192775 3.295477 16.318676 -18.067127 -8.37523 -6.5256157 -0.14114077 24.56791 -14.768737 -27.636461 -28.080523 4.6277256 12.425555 11.113089 1.4371767 7.8680725 5.522398 5.2781115 -7.2580776 2.6640654 34.296936 -1.8395368 -33.158264 -13.650636 -8.642994 -7.1287346 -1.4069688 -4.847548 23.575718 6.542291 1.6338594 -20.040056 -4.987098 -3.6812422 9.078943 7.577367 -15.087476 16.651287 18.4524 23.650137 -1.019412 -43.186806 -18.085787 10.027079 -19.901344 -15.873776 7.227964 -4.1100106 10.278207 -11.8975935 20.576096 10.048316 23.189781 -5.171694 -0.4557004 3.8606436 4.01982 -2.7833333 39.617683 39.87392 -4.147841 -22.210232 17.952868 13.928229 6.8757234 -13.166115 -0.40552583 -3.1253603 26.518757 -23.098629 -13.402496 -12.694501 29.288816 8.267645 10.389902 -15.771996 43.543518 -3.3268397 12.059888 -35.86638 -5.7686934 -8.971956 22.285309 11.043617	[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a pentasaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol.
70679055	3.1180985 6.152399 2.3624437 -6.58634 0.43165386 -8.113434 -2.2909591 6.0284834 -3.0551236 3.4293911 7.086182 -9.77005 -1.322278 -0.19368188 -1.7950015 -3.9444876 -3.9126258 2.202852 -8.8499565 1.1153598 -9.562589 -5.589863 -4.4305954 -9.934833 -4.7768874 6.4350777 0.71185327 7.3884106 -5.0556245 -5.6110153 0.5514972 -5.16435 -2.4895935 5.691718 8.572421 5.472735 -3.5276396 9.922644 -4.180863 4.448166 -3.7078252 -7.829464 -2.173365 -3.6535614 -9.225525 1.4275699 0.661639 2.304876 -1.5699492 5.22846 9.484637 1.1204984 5.897208 4.6067557 5.7197475 -6.033082 2.8830376 -1.4689075 -2.9217966 -4.087419 -0.8439575 -10.109151 3.8113878 11.019618 3.6412463 1.3120506 2.2535613 -0.62807643 2.5384898 -2.377145 -0.48321402 2.2983592 -6.2917633 3.3375423 -3.1067283 0.74599653 -4.3090873 4.8938465 1.5527217 3.4922712 -5.4871097 -2.3486745 -0.33801094 4.3268275 1.5832078 -2.885631 7.2594967 4.378401 11.081728 -2.5150108 0.1570619 2.8544688 3.6624146 -2.7138004 -1.8945173 3.1467218 2.554044 0.8109102 2.9129915 5.528772 6.0474386 5.0228853 -4.8624525 -2.2085493 -6.3701777 0.6435519 -0.594142 1.6291771 3.0978935 7.5037475 -5.776238 -0.41143602 -7.001819 -0.028951243 4.7166915 -0.46036664 -1.957377 1.258689 6.399823 7.4270153 10.749632 3.9441106 -10.5599785 1.1791599 2.2310066 -11.755594 8.320083 11.81609 0.2705281 4.0017114 10.475364 -3.8187873 -5.326537 3.8514395 6.1195426 -2.4453034 4.787349 1.8450444 13.269862 -1.3550202 -5.049197 -0.3944343 0.2847316 6.321144 10.305118 -13.113682 -1.5874451 10.1994705 -6.4950457 1.2557982 2.9748797 0.68591833 -9.528165 1.4310483 -1.457519 2.3929594 5.304357 9.898856 10.806678 -0.37138996 -6.759965 3.1242683 -5.5480733 -7.428468 5.1066513 -1.3347434 6.447802 5.1987896 -5.9640894 5.5249133 2.9376662 9.967638 -0.2316183 -1.7493193 -3.1560957 -3.0855765 12.437659 6.284982 -6.955405 -13.179125 0.8011018 2.0287473 -4.449421 0.78975403 5.1983347 2.6411595 -0.24498205 1.2085027 5.8545017 8.618577 2.7588193 12.892255 -2.6044247 -2.1135776 -2.5023704 0.9955355 1.0817623 4.893339 1.6105336 0.8768179 -6.838355 -0.011198908 4.709324 5.093136 3.2522278 -4.042497 0.8246157 0.6768864 2.74683 2.5750422 -1.3151139 -2.868955 0.57111293 -5.204098 -2.9143705 0.0922479 -4.4116983 1.3574375 9.201446 -2.3952127 -3.6459384 1.9502631 -3.0938795 3.453207 -14.185547 -1.1954638 -4.1718187 0.36716506 -6.884697 7.2069526 -0.5405284 4.389906 -4.9643307 -2.741784 3.9383051 -2.8419006 9.402458 -1.0635592 -2.658674 0.22202921 -0.3129635 -0.99820065 2.8427835 -4.2585287 6.8246775 2.847038 -1.3206166 -1.1063876 -2.8951175 4.910892 5.261335 -0.22483447 0.59133184 3.2047415 0.7013328 -1.8148812 3.4829285 -7.6991787 -3.971127 -0.47684997 2.5471294 -2.949459 0.7859003 -2.7697036 6.0657773 0.7190969 1.450278 -4.1459255 7.1955147 -3.435142 -2.5382223 -2.1164196 0.5112683 -0.9409553 6.4026194 8.737839 -0.44197047 -5.516794 4.0455875 -2.3226914 -2.1621208 -1.9709406 -5.0551996 -1.0379074 9.489735 0.7402586 -0.8441651 -0.25947234 5.632549 3.677784 8.569777 2.9808085 5.748091 -4.883851 1.3276184 -7.72618 -0.11824119 1.3239932 4.054574 5.2713313	15-methylhexadecasphinganine 1-phosphate(1-) is an anionic phospholipid that is the conjugate base of 15-methylhexadecasphinganine 1-phosphate, having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is a conjugate base of a 15-methylhexadecasphinganine 1-phosphate.
10184665	-2.7711322 7.5012326 -0.82056516 -8.202536 4.3884177 -4.123572 -9.042767 4.243997 -5.336784 1.3798883 8.908022 -8.766622 -0.0076008365 5.807 3.0314555 -1.9041481 1.5272346 2.159703 -16.383295 4.789157 -9.0327 -6.812013 -1.0162041 -14.290758 -2.0451238 5.1105475 0.79353064 13.604071 -4.925947 -4.6455584 -1.3543355 -4.8322024 4.879032 7.417179 2.9575067 8.900149 0.6964179 10.956739 -4.031136 1.3830944 -6.9876432 -5.802997 1.2377946 -7.1615686 -6.6141515 -3.0861382 7.8715477 -4.5284505 -1.6245577 10.486902 8.451954 2.0278199 7.515109 3.0909858 1.8725004 -1.3300332 -2.7836943 -3.1089718 -4.5939574 -3.541661 -3.1751142 -4.03643 2.5525231 8.498056 2.9314957 0.7402787 1.1329579 -0.02533222 -0.7875081 3.881406 2.3278866 5.318651 -1.8328395 3.3693 -3.843228 0.054149006 -2.9864633 10.4836855 8.442086 7.5921082 -2.4575317 -5.100889 0.87493485 -1.9406741 -0.3640728 -2.5009267 2.603157 2.881158 18.504704 -2.9701025 -1.5209308 -3.553375 3.2454035 1.6882558 0.4533164 2.229566 -0.9782182 0.5400395 -4.4259644 5.8872223 5.4802895 -1.1410081 -10.151358 -5.6767654 0.17346852 2.8039162 1.5505509 -1.6863252 3.2759964 7.0661864 -7.1223702 -3.938926 -9.135399 -2.9123309 7.598589 -5.3739386 1.926455 1.5813073 -0.8159517 11.187502 7.6253834 -1.1318554 -11.416483 -1.9824266 6.720228 -13.95291 8.986647 7.8282824 -0.92720103 6.1404634 11.366513 -5.2340055 -9.7294855 7.697727 11.113155 4.070826 -2.0477905 -2.1158261 12.19981 4.5718417 -6.8291845 0.85366595 0.10176124 4.4532847 13.165278 -18.19839 -4.525791 9.847145 -13.332844 3.119126 10.164447 -2.091974 -11.256799 2.867942 -4.514894 3.9594197 11.519344 7.2651896 5.5993223 -7.8503265 -5.675617 -1.2298112 -7.9866652 -8.009612 10.199354 -3.0151842 14.295543 7.011807 -5.2211623 1.8222679 0.81966585 3.6900554 7.3118095 -5.149936 0.91602135 -5.6343603 11.9676695 0.7115579 -12.060366 -7.3308873 5.8975506 -0.47897214 -8.678587 -2.6545734 8.0691 3.6600895 -4.6442795 3.8937175 1.3534427 3.3119242 8.37393 6.9990625 -2.7009668 -1.0178487 -6.297065 -0.7753717 1.855796 0.3657929 0.5677673 -1.2191737 -3.089097 -10.045067 5.4538655 5.5081663 2.347714 -3.8380144 -2.9528396 -1.3325826 4.139556 2.4225194 -5.5584273 5.6051564 4.4508686 -5.108725 2.312373 1.0643458 -7.5095477 3.707021 2.4137955 -2.5324912 4.219787 -4.466699 -7.980578 1.9842092 -15.078796 -0.6455308 4.269326 -4.5499673 0.29064053 -1.2973263 2.9584887 9.156285 -0.4800149 -4.593211 -1.8021693 0.5074985 6.051192 1.6392554 -2.6106315 2.975689 2.2494621 -5.5563116 0.053882793 -1.1960647 3.8264222 -0.6937618 5.3996873 -0.8306297 -5.1775928 5.8834715 4.216507 5.6259246 4.993867 -0.79910606 -6.436884 -4.601014 6.851999 -9.57749 -0.81109244 -6.744806 0.9412472 -5.681709 -3.2864897 1.2358522 -0.60028845 -1.435322 0.39411908 -0.015743002 4.0029764 0.84415287 0.5398905 -3.45576 1.8212612 7.031547 14.624071 1.6741306 -0.084947824 -0.100068465 2.4752908 -0.023536712 -10.001229 -9.00514 -7.7007613 2.8158698 10.3942995 -0.5513048 4.550979 -0.17300063 8.6089525 0.54475087 3.0763168 4.5724964 8.219197 -3.9787989 7.9403524 -6.6199474 4.0007806 3.1571455 2.458769 6.0137606	Vilanterol is an dichlorobenzene derivative that is used in the form of its trifenate salt for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is an ether, a secondary amino compound, a member of benzyl alcohols, a member of phenols and a dichlorobenzene. It is a conjugate base of a vilanterol(1+).
25245226	5.315312 7.686499 2.383109 -6.273539 -2.5776873 -7.434217 -5.3107057 2.6354766 -8.949687 7.7275662 11.9597845 -6.5550632 4.8772 2.9395332 1.8846728 -5.016567 4.5690427 5.63296 -12.185723 3.4532993 -3.7660246 -3.5855594 -1.3775533 -10.085342 -5.679242 6.4675555 4.407894 13.534619 -5.836115 -6.6709003 -2.3063073 -6.047936 -3.5732465 5.398453 12.8097315 7.3311353 -0.4431858 8.374532 -0.39930338 6.5690045 1.2363318 -8.437085 -0.45808706 -0.91688365 -8.258223 3.266409 -0.721153 0.9646449 -3.0663345 2.2436056 7.914429 5.3114376 6.502782 6.055278 2.2874918 -4.89948 -1.4594741 0.46181256 1.1838447 -4.718647 0.7584652 -8.600503 -1.9682028 10.431646 3.3378854 -0.2551443 2.3219626 -0.23960471 6.0525117 -9.959957 5.7519298 -0.68952316 -6.368226 1.5892903 -2.0627398 2.5432305 -5.5728655 7.872071 2.8736322 3.44526 -4.318435 -0.79593587 1.6996228 10.015142 1.8348258 -1.3153135 -2.542838 0.5597302 9.232044 -6.2436185 2.946048 3.8874977 7.4069424 -2.2980504 -2.6342518 0.6146037 -0.3160026 0.41380575 1.3829063 3.06119 4.575059 0.8744247 -5.938802 -2.3898077 -7.2666316 6.0747604 -1.576882 0.08151728 5.028148 7.602945 -6.257995 0.50446516 -11.715477 -4.6390686 -0.9297064 2.153366 -6.5298233 5.5957747 6.2027626 9.507931 14.26218 -0.12621301 2.7138493 1.1562058 7.9241557 -18.563429 8.77806 12.344519 -4.5061564 8.943917 9.9896145 -7.0396447 -4.248428 2.1673012 7.52205 -5.366015 2.7031806 0.71526814 12.45204 3.5221057 -3.6274457 0.83345276 3.8866591 5.9233866 9.205035 -14.557759 -3.8090398 8.453217 -6.61671 -1.2405142 -1.3840457 -1.5384467 -9.871149 2.104081 -1.0324745 1.2489163 -0.07494035 9.153656 13.920549 -1.9515816 -11.560352 7.2568407 -0.52187836 -6.1990476 8.335997 -0.16185722 2.7750924 10.095354 -3.8649828 5.879166 0.27031493 9.179054 -1.9317038 3.5372326 -1.8912442 2.6474795 13.115218 3.8633363 -6.2330036 -6.5390143 2.7982578 2.6232715 -6.8038154 -0.5504017 6.5213947 3.262216 -5.610646 -1.3999579 4.3493166 7.3520536 3.625961 12.468946 1.3746529 -3.2720916 2.0198185 6.571698 7.054938 3.9516551 6.313226 1.4967667 -0.84522235 1.8806217 2.86911 0.3327564 4.175567 -4.776557 1.0209819 -4.999495 3.887385 -2.4405231 -3.3560002 2.2835052 6.0404425 -9.351291 4.133027 -4.2135534 -0.46609634 -6.9044538 6.4172387 -3.4106843 -2.710311 8.821928 -4.972453 4.5755587 -15.4916 3.5968866 -7.33007 -0.21489324 -4.7049403 5.7681103 4.93896 2.2512825 -0.5699839 -5.1511316 3.8154635 -1.6109328 9.3337555 -4.7133403 -7.36612 -7.3579707 -2.2706459 -1.6675872 1.3567075 -4.2365894 0.71589035 5.2968965 -2.3923237 -0.21223402 -4.3114643 9.913461 8.67466 2.1792321 -1.0463656 2.4393952 3.519051 -4.953135 9.849014 -2.1287968 -8.517467 -5.0730705 5.3211803 -6.1722045 -2.7807207 -3.815955 3.0420325 3.4481304 7.818706 -3.4162123 8.564839 -3.201195 -5.7958612 -1.8267407 1.6372316 3.3986862 -0.4988252 11.92551 0.28578725 1.9435079 6.00908 -5.4302273 -7.690077 5.9140134 -5.091927 0.8104999 8.404755 6.738523 0.9936037 -3.5620809 7.910917 6.643211 6.8650403 2.9710722 4.9075017 -1.6115831 2.5508177 -1.4632419 1.5196272 2.4620492 3.6798604 2.2325838	8(S)-HPETE(1-) is a HPETE anion obtained by deprotonation of the carboxy group of (8S)-HPETE. It is a HPETE anion and an 8-HPETE(1-). It is a conjugate base of an 8(S)-HPETE. It is an enantiomer of an 8(R)-HPETE(1-).
9799506	0.38056618 4.3205013 -1.5150883 -4.228371 -1.1738598 -9.566157 -6.185922 1.513361 -1.7176628 3.280346 11.479467 -9.401839 1.8924584 11.319239 7.155542 -1.7253538 8.329008 0.6297506 -13.315422 5.977779 -2.4792144 -8.91809 0.6265361 -6.5463276 -1.4121497 -0.2244914 1.5373954 13.19877 -2.665958 -4.594791 0.79225546 -2.8663774 3.7491908 5.6677866 4.592508 4.4308815 2.9989586 3.106517 -0.2222788 -1.9160745 -1.8989179 3.3808496 2.3364677 -8.7486 1.2724383 -3.89397 6.3871884 -4.5374117 1.6127622 5.815038 7.0498667 -1.5179744 3.708738 3.8356743 -1.0963147 4.043578 -6.866287 -1.4193476 -2.235354 -1.5792253 -0.39030302 -2.6848598 -2.9888995 5.330063 -1.5412853 -2.0740976 2.3299818 3.0089948 -0.23430476 0.8352546 1.7325854 -0.22229385 -4.1645308 0.8348297 -1.5181698 -4.535977 -9.061372 11.460077 8.947478 8.5497 0.35604733 -4.528616 -1.2957156 2.4048982 0.97195655 -3.398001 -2.7259557 -5.470701 10.839116 -3.626503 -0.31329072 -6.1405525 0.24271521 0.45184028 1.7335953 2.5012524 2.2999334 1.6334789 -7.066716 -1.454195 1.7726107 -10.017356 -8.140726 -2.8507454 4.817075 4.9265423 -1.7456404 -7.0744205 2.1898563 1.1474099 -5.0766983 -1.0562682 -3.392032 -3.1305091 8.516958 -4.9299355 1.7647336 1.0949459 2.9584048 9.140697 5.2410097 -0.49882895 -2.288051 -2.039195 10.009695 -10.599043 7.683788 6.212713 -5.6001945 4.459367 2.7601578 0.5153949 -10.568128 1.9772528 10.703488 5.694524 -1.0696083 -3.2867515 5.627389 9.146801 -3.0900445 -0.5596516 -2.1630898 4.0431347 9.071065 -10.480069 -4.677119 2.1212711 -6.8323913 0.39821774 5.354979 -3.6381683 -14.055626 3.8161592 -1.2429599 1.2041221 4.693523 1.2608547 3.1771646 -8.910057 -5.435044 1.273834 -0.36648837 -4.5008445 5.6246243 -1.7775928 12.34542 7.4649425 -5.5814295 -5.866679 0.52510035 6.6132956 5.3838043 -0.36854053 -0.17401974 -1.6571596 4.467632 3.1288712 -4.8733225 2.4295616 4.5175543 -1.9587904 -10.686795 -3.3939366 4.2505264 -1.6924124 -9.250493 2.3636556 -0.48401773 3.1259542 6.383247 0.43422335 1.5164998 -1.372392 -2.3772583 0.2504912 8.092491 -3.137882 0.77931595 0.32088268 3.0325346 -5.899224 3.1508915 5.1740274 0.41479853 -0.7903223 1.2770759 -3.0545633 6.510102 2.6527944 -1.874254 6.1359067 1.0040573 -4.2961707 5.03648 1.2626493 -0.81117064 1.9415063 -0.29880184 -2.203276 4.2776856 -6.289514 -8.148386 -0.5318308 -5.7194457 -1.1793655 4.431764 -1.2312508 1.6381556 -1.0859765 5.32831 9.982996 2.3782656 -3.1934772 -2.8196712 -0.15677951 -1.8531733 0.20178765 -3.6030483 -5.8690825 -0.774913 -3.4471996 -4.9387207 0.02286596 0.35171366 -1.1613798 1.066238 1.3996217 -3.8742456 0.5347898 0.98321337 7.101219 1.9315355 0.7484847 -3.4546978 -0.3598826 4.7426805 -4.5018744 0.49907178 -5.949283 -2.2986503 -5.740654 -6.017497 2.6072528 -7.4654994 0.007999077 1.1649965 1.4062049 1.7944968 2.3874364 3.205851 -4.6235566 0.7310522 11.099374 7.7161846 -2.183511 3.3027701 7.716574 1.0990045 -1.525807 -12.610198 -3.5242484 -5.184366 7.410814 4.2573147 -4.3885903 1.4464436 0.07844834 8.396153 2.9711018 2.6433048 0.4610138 9.062338 -1.3903215 -0.100049525 -7.643145 3.0869904 -2.3966079 4.1103463 6.30077	Xanthohumol B is a member of the class of chalcones that is (2E)-1-(3,4-dihydro-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one substituted by hydroxy groups at position 3 and 5, a methoxy group at position 7 and geminal methyl groups at position 2. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against nitric oxide production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a polyphenol and an aromatic ether.
23657843	-1.9256111 11.731656 -10.021607 -2.2632718 -8.637579 -2.386502 -6.168134 3.404816 -0.528857 2.4817574 3.7331376 -13.492233 6.5336976 23.698397 1.0553646 -5.5923944 13.628974 2.1773665 -20.671654 5.88029 -4.165895 -9.0538 -3.3228896 -11.565279 -7.8694077 1.1376661 1.9790219 16.135685 -6.792637 -8.138095 -2.672991 -2.5425155 5.0513616 12.960023 10.359515 10.694898 -1.8143748 7.7065816 -1.9341495 1.1856033 2.5941594 -2.825882 -0.17895639 -13.584181 -5.805534 -5.1508913 5.026464 -1.7144284 4.2502847 7.150118 9.469945 -5.9072084 7.6495543 13.207739 2.07702 0.6372901 -2.6559513 -8.217243 -5.360432 -0.82716364 -3.026208 -1.7651628 -4.9107594 13.709899 -2.9269717 0.5078256 2.4421914 12.429812 4.5448456 -3.017168 5.8761797 5.21377 -12.3036585 -8.13964 -1.288062 -6.001557 -12.759086 17.201061 16.260723 17.117191 0.15521237 -9.945129 6.0622673 11.013883 -0.17539397 0.0216747 1.9312142 -2.7049634 12.260634 -11.477577 -8.187808 4.1344004 6.5296226 -0.2687962 -4.6061077 9.178458 3.2846484 1.7382648 -1.3582462 -0.41222253 3.0978918 -16.369406 -17.648523 -5.3752933 5.929931 3.2421427 5.7033124 -7.3645697 0.4041351 6.0588264 -5.1991606 -2.6231084 -14.515851 -8.528017 5.903818 -5.594043 5.0061083 -2.305812 5.0991263 13.321881 8.747192 -0.13868618 -12.787606 -7.4569006 11.43757 -18.11405 18.788214 -0.8905276 -0.66673464 10.948674 14.109739 -8.555156 -16.485884 4.2228813 21.840975 3.7261033 5.3454337 0.8831301 18.58676 19.182993 -7.1141953 -5.3670034 -6.1780705 11.071335 13.450927 -9.656722 -5.481686 9.366394 -13.116009 2.3716238 4.1582694 -0.119257815 -35.167347 2.9632137 -1.5224127 -6.4112234 15.080119 9.080666 8.244333 -15.684183 -10.138628 10.236085 -9.322152 -6.960532 7.741962 -6.4669857 12.9316225 13.097098 -4.933504 -2.0708008 -4.236753 5.593464 8.196546 -4.149174 -0.2795213 -5.6007886 8.293605 8.223645 1.0292189 5.371348 5.3267026 -3.1184819 -7.343383 -7.610271 9.162688 -13.062793 -14.849536 10.3664255 7.6937456 0.38810414 12.946065 11.465562 1.5194782 -3.4554925 -5.3810506 1.7525276 6.614973 -5.353799 2.7393758 0.023220222 -2.5053687 -11.020328 6.746516 9.572044 -3.9558406 2.8412752 1.880474 -7.0620008 8.419004 4.0047436 2.0946786 15.398343 9.951652 -4.1854053 12.4807005 -1.4316682 1.9902709 2.2815826 1.13367 -0.06347829 2.3577542 -11.277904 -9.19736 5.2044687 -19.71928 -4.889899 8.985363 -9.239869 0.88107044 -9.577248 3.8874178 9.096596 4.307019 -10.775816 1.5668051 -0.8910984 7.0493135 -2.5608854 2.9526267 -2.3054733 3.3969674 -9.108789 -7.110854 -2.1888506 -1.0998397 -6.798545 6.4368844 2.708207 -0.98596823 1.8503525 11.145367 5.1429057 -1.4930723 2.6680162 -1.1856308 0.902161 13.15421 -12.257774 -0.6849358 -10.4431 -0.17459151 -11.769785 -13.629766 1.0207441 -14.742933 7.771354 4.158676 -0.8184384 4.046187 3.4166133 -1.637218 -2.363525 5.719327 13.05712 4.971447 -6.142753 5.541595 10.001601 2.3557096 -10.739103 -22.550634 -6.723299 -11.218803 6.776844 9.499788 -8.784472 -1.4273511 0.9254897 15.472515 -2.372764 1.6093416 -0.59464943 17.559994 -2.690602 1.4726175 -8.0023 7.4185786 0.7778389 1.1448554 8.814824	Primary fluorescent chlorophyll catabolite is a member of bilenes. It derives from a bilene-b. It is a conjugate base of a primary fluorescent chlorophyll catabolite(1-). It is a conjugate acid of a primary fluorescent chlorophyll catabolite(2-).
15938971	4.2188864 18.548727 2.532648 -2.4267917 7.95803 -25.716732 -5.70721 11.924245 11.0487995 8.891321 8.801866 -13.984288 -7.001695 13.819725 7.6316643 -7.772675 3.9921584 -3.8981557 -29.926014 11.711259 -12.4081335 -13.871824 -18.888924 -6.2524943 -11.906864 3.7701929 -3.9924657 10.06934 -0.34107128 -14.752745 0.92513114 0.24459074 5.173277 7.42206 18.410908 0.48086786 1.2984582 12.63229 4.0885935 -3.3370214 -14.759083 5.7482557 -3.245563 -4.8434467 -10.23053 1.452252 5.95506 0.11524859 -2.6099448 7.2710056 16.44158 -5.860569 10.298021 6.594583 14.611742 -4.6009355 -5.892596 -3.8253229 -11.345752 -6.3182178 5.7538996 -7.302924 3.6818755 4.65558 -7.6338124 2.734251 2.561602 1.9527193 0.0676254 -0.43011883 1.5865383 4.094048 -15.354018 3.201491 -2.2005384 -0.43575233 -18.256369 10.30403 2.6143956 7.6357107 -2.9386446 -10.479361 -2.4145408 4.177685 -2.165396 0.29129383 13.626842 4.636662 8.828931 -6.84648 -4.609249 -4.661095 3.1393273 -0.50382936 -6.034161 -2.0193791 11.141778 -1.2950077 -0.5542699 -3.1481924 7.033429 1.9308197 -14.748991 0.8514299 5.5699773 -0.9677476 7.16569 -3.7976456 4.7244706 12.4226465 -8.781356 0.7055914 -3.8559453 -4.3023424 21.360733 -3.4258575 1.95684 0.6164522 15.338809 10.721412 16.648968 -4.3628488 -22.578316 0.30479634 11.301787 -21.77805 25.464325 11.792152 -3.3560557 13.530834 6.087208 4.706756 -16.351969 16.944904 27.607367 6.466306 8.192025 -5.0074654 18.180979 16.88679 0.0041232407 -2.2697601 6.352068 8.32756 25.598087 -10.510117 -5.1230774 22.46293 -19.005674 2.6208549 17.796698 1.5096881 -23.212248 -1.0239459 -2.7939777 5.5836673 19.07839 12.939119 18.100554 -9.490337 -10.290017 0.031640694 -16.608845 -4.512011 8.486139 -12.331406 33.362118 7.925733 -11.465435 -2.5173786 7.959168 4.609906 15.1117525 -6.7725487 1.6250137 -2.7729437 13.799621 4.2913446 4.5826054 1.3425126 -4.0460887 0.90914685 -7.5661893 -8.762448 8.601055 -4.7471747 -2.4160316 -5.430176 -0.17997012 -6.2737517 18.338144 4.609236 0.1895765 2.3042276 -8.159891 3.6900165 1.0167396 -4.8213224 -2.566234 -1.1570716 -2.6804788 -11.147017 7.7620792 15.941242 7.833265 4.5052238 2.0543303 -5.5894904 10.329119 12.417457 1.5200719 4.034687 -3.447145 6.135297 -2.7616074 10.980215 0.94811714 8.017801 8.555305 -5.930652 -0.80745035 -16.57846 -7.6649766 4.1733017 -8.433052 -11.771544 -5.6332083 -6.570718 6.941516 -4.468488 0.1959022 9.884883 0.9847445 -0.06670841 -2.9706848 0.4167627 12.454208 -3.6794715 -6.007567 -5.790923 1.6192166 -8.450033 -8.02578 -2.0394702 9.051329 -1.8045416 4.5630884 -5.3338237 -1.8624426 -3.7852616 7.2299457 9.173355 4.611038 2.307951 3.8648658 13.924371 -1.6178342 -19.30063 -6.596628 -5.1801 -6.280361 -6.210125 -0.6999819 1.3432279 3.0559838 -5.1623054 1.7841147 7.3008432 3.5524285 -0.15881559 1.0738145 6.3632956 10.86755 0.1051406 20.88983 7.6294966 5.203893 -7.8672066 0.61940944 6.7855453 5.714078 -10.977143 -5.153961 0.25054654 8.307877 -13.290116 -0.052127287 -9.750754 5.5853124 -4.3918014 8.51348 -1.3743938 14.294018 -5.4717135 6.588389 -12.676724 -5.1739845 3.5154846 5.2807245 7.978159	NAD(1-) is an anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen acceptor and a cofactor. It is a conjugate base of a NAD(+).
135398702	-1.4743385 5.4868402 -3.5777633 1.1839656 -2.224963 -4.786988 -2.5226753 1.3368772 0.77739805 -0.20005275 0.9626118 -5.180048 -0.058105662 4.4228363 -1.8022249 0.37921226 0.5507822 1.2143555 -8.674761 3.4407399 -5.461025 -3.555519 -2.4673147 -3.5988982 -4.525422 0.7407743 -0.29303107 2.3206756 -0.73583305 -2.3928049 0.540723 -1.3549664 3.0076153 6.969268 5.549666 3.6478086 -1.2181072 0.20216885 -0.33383617 -0.9954884 2.0960097 0.8094718 -3.800354 -2.3557005 -2.9245548 -0.7332463 1.3192315 2.2750478 0.8464551 2.2482553 3.0452394 -1.4563634 0.60427475 3.3462563 0.63029426 -1.2923949 2.2732406 -1.7229594 -3.3641114 -1.4085522 -1.367675 0.5369923 2.5077586 3.8020642 -3.7517257 -0.16880763 1.8965373 6.78092 -1.4372636 -0.1616653 0.8381146 4.1701117 -6.336896 -4.616808 -0.7321461 -1.8891906 -4.324047 4.6719637 5.6396523 5.670513 -1.2307425 -4.6283727 1.2337694 5.7010055 0.24588127 -1.60585 2.9116077 1.5816125 4.6584334 -3.399669 -2.1586962 -1.9082553 -0.5978997 2.308288 -3.3502023 5.0853596 0.21070442 -1.8064295 -2.2136683 0.0974426 0.671811 -3.2002623 -5.781911 -1.7886717 6.1955314 -2.2351437 1.3942592 0.9516698 -2.3494024 3.8613691 -2.3551252 -4.086106 -3.5732524 -1.5632747 6.644306 -2.910003 1.9074028 0.6948948 3.7252207 4.761071 2.4640496 -0.8247714 -8.8535185 -3.1745872 5.4050274 -2.7812142 9.64308 2.0358722 -0.4018506 5.3972254 5.052451 -0.88198704 -7.9102097 3.3977609 9.990418 -0.013271555 2.3897152 -0.17592548 6.372651 6.3385477 0.016822755 -4.637503 0.23750554 6.8422837 5.3388767 -0.67152584 -2.462831 5.267658 -4.210608 -0.009809869 1.4416493 1.4576573 -11.83205 -0.2597208 -0.24040043 -2.910881 8.774118 1.2383108 1.3383607 -6.4541903 -1.9675944 0.3029976 -7.1348033 -2.217283 1.6368067 -5.2119412 7.4593573 4.0636287 -1.6503772 -2.4900663 -3.766706 -0.44664407 4.1859145 -3.8774836 1.7930555 -1.9082288 3.0622067 4.253412 1.0678177 1.6341575 0.057687 -1.7411075 -1.4915041 -1.1966497 6.0806437 -4.4692206 -1.7462454 2.571662 3.975858 -1.2590959 7.4357615 4.018656 0.116833314 -3.18496 -3.7805107 1.5022004 2.5670328 -1.0716715 -1.2634823 -1.6056308 1.5080372 -4.2539716 4.206347 4.593525 1.2243836 2.7196753 2.0331419 -2.7788777 3.2074826 1.676658 3.2533543 4.5517964 2.597873 3.5634727 6.2373323 3.6006277 1.4732456 1.3918123 -3.0574386 -0.4973944 1.6306642 -9.172208 -2.7483346 -1.3728298 -7.473882 -3.5199997 0.9195893 -4.3251495 -0.89682746 -1.4736693 -1.8293003 3.6063085 -1.1719577 -1.1041101 1.5882123 0.33073404 2.838049 0.2971612 3.4279792 -0.86507255 2.6554797 -5.376251 -2.4034882 -0.2685402 0.3333029 -2.8909836 1.9007267 0.21378267 0.1705703 1.190774 6.5590835 1.3306446 0.15699786 4.227695 -2.1136146 2.534163 3.4422183 -6.124996 1.1508362 -1.049893 -2.1225102 -3.220898 -5.8335214 2.4718823 -4.7118974 0.8304097 1.5722872 0.9079795 3.8715909 0.66343504 1.2585207 1.2450755 -1.0178354 1.9910928 4.7693486 -1.8384514 3.4386227 -0.12429141 -0.69332373 -3.117697 -4.103707 -2.6955633 -1.2218581 3.0405414 4.0043917 -4.029155 -2.73115 1.4917096 3.3971906 -2.4327552 1.3861334 -3.166245 6.481405 -3.7469814 -1.699872 -4.669868 0.34088808 -1.1952761 0.26281562 1.2020917	6-lactoyl-5,6,7,8-tetrahydropterin is a secondary alcohol, a secondary alpha-hydroxy ketone and a tetrahydropterin. It has a role as a mouse metabolite and a human metabolite.
18717148	-1.3421285 3.3361664 -0.37029004 -6.206004 0.04376315 -6.5546675 -2.3684301 5.6417794 -3.552828 2.9891381 2.8753116 -5.4054174 2.4785316 -1.3464878 0.44752538 -4.6046586 2.9833922 1.2795132 -7.1902027 2.4609134 -4.4057026 -6.3795457 -1.881359 -9.5088625 0.5157595 2.2779384 3.185081 7.14723 -4.6310797 -7.2373347 -2.4899127 -4.354759 2.1701574 4.5945473 0.5605528 6.0651617 0.28960913 7.6726375 0.87056804 6.679149 -2.962675 0.58187133 2.2182937 -3.2811253 -7.1631637 -0.34245706 2.6190574 0.09611325 -3.0773537 5.2974567 6.275493 2.1788845 3.8156261 5.6801066 1.9427676 -1.6181979 -0.016808301 -2.8092566 -0.6601379 -1.2281756 0.12140438 -3.3814619 1.239965 3.9164438 -2.5069208 2.9084156 1.8728005 0.19563356 2.7963235 1.3838291 2.6693108 4.1468534 -5.3362627 2.2267413 -3.2710245 -2.1585858 -5.210704 2.2039566 3.5197532 5.043747 -3.4024932 -5.6291666 -1.0764258 2.9923744 2.5354216 -1.9629936 -0.5978137 2.0324466 5.8873453 -2.4890826 -1.058053 1.4254739 1.5421472 4.6495023 0.31146437 0.35460138 2.745197 -2.113831 -4.137637 0.27544641 0.81441605 -0.9032202 -5.57237 -4.168348 -2.2792792 0.66349655 -1.7595252 -4.4684305 1.7486368 5.614507 -4.1600056 -1.5233493 -7.8660064 -0.8116651 1.6726395 -1.9047999 3.8447545 3.8055387 0.11308196 7.1544867 3.2563665 -0.74669504 -3.3935523 -2.4839134 5.013621 -7.563412 7.15344 8.098691 0.09631561 3.6050234 7.8619285 -0.49823588 -6.800326 4.607666 6.1690745 0.55195916 -2.3275867 -1.0029283 11.781198 3.9242918 -2.3027992 -0.2978867 -0.34751952 5.8372903 9.02507 -12.199222 -3.0633848 4.6689076 -6.4334745 2.5563488 4.9618816 -2.9905407 -8.825227 1.3660803 -1.860075 0.18686967 5.940875 4.378474 8.257542 -5.3218727 -9.411874 0.9732083 -3.3730402 -5.734884 4.339069 -4.221337 8.252462 5.9859567 -6.2141967 1.233657 0.9648303 3.0092883 4.1440544 1.6181161 0.46489173 -2.7489474 9.96062 4.6400304 -8.051771 -5.688594 7.600824 -2.0100543 -7.093273 2.358128 5.845715 3.3409321 -7.0646257 2.8374186 -0.8081032 3.7339206 8.277197 4.592215 0.89541537 -2.8753786 -3.6669679 -0.84514374 4.25922 4.77029 2.0714295 -1.5154406 -6.3025837 -5.5838523 2.2636254 4.375606 -1.5647516 -2.295198 2.0920553 1.0194464 3.9513576 3.4449573 -1.0467443 3.6915355 2.981682 -3.227749 5.3199224 0.22755836 -7.1300178 -2.0217843 4.25536 -1.0363152 0.774269 3.2187495 -8.844765 2.934606 -10.1163845 3.7730157 1.9817547 3.1391149 -3.9063115 0.477899 1.0840561 4.5899005 -4.6825156 -5.7908335 -0.41076234 2.1318898 3.9886618 -0.41641873 -2.2705946 -0.8134605 1.6950816 -0.5924226 -1.7739587 -1.0525311 0.96917397 -3.8210974 2.568422 -0.23728897 -4.776494 2.9375877 6.3836236 3.6788561 -0.035116754 -0.33097643 -3.6012006 -1.4553723 7.3400955 -3.106469 -1.1476325 -6.4637594 0.8538963 -7.462022 -1.8817705 0.7596095 -1.8420448 1.2015514 0.5726187 -0.34689793 3.7728653 -2.434138 -2.2832093 0.20610294 4.912444 7.311269 5.6361146 0.72052354 -2.205656 0.98379505 -0.15085575 -0.38813213 -8.466345 -0.8491872 -0.4557691 1.0537719 4.765626 -1.0030601 3.3131917 -1.1264952 6.7620463 -0.48969734 8.378944 -0.4985849 5.6348906 -1.782104 0.9643774 -6.508705 4.0236316 0.015802793 4.228662 5.6239977	4-[4-(3,5-dioxohexyl)phenylcarbamoyl]butyric acid is a carbamoyl derivative of butyric acid which includes a 1,3-diketone functionality. It has a role as a hapten. It derives from a butyric acid.
9834954	-0.26014337 2.5225818 -1.0270922 -6.59679 -1.2469304 -6.661278 -0.25702173 2.6215374 -2.8790865 0.25045666 2.787487 -6.5039406 0.65208054 -2.0919423 -1.9885402 -3.5747468 -1.4223225 -2.1689487 -6.6624613 3.6753578 -6.4709687 -4.5972867 -2.14177 -5.7758284 -2.9052672 0.9451697 3.9449222 3.7089114 -3.1417074 -5.717533 1.1708186 -3.0526707 -0.7249296 5.810865 3.3920596 4.3939633 -0.10220532 3.8455338 -1.0248408 6.7859693 -2.0028498 -0.17630276 -2.0896122 -1.4326094 -8.059397 -0.83220375 0.7588712 1.2528305 -0.965743 4.8418694 4.6940317 1.9788376 0.46002024 3.648338 2.9544115 -0.69224083 4.394594 0.8210176 -0.9697705 -3.514701 -0.7567233 -4.4638066 6.5216384 5.2235956 -4.5742645 2.9207273 4.8634315 3.2333791 -0.35131985 0.53061855 0.4554437 5.438876 -6.9174285 -0.49667984 -3.3130622 -0.74595326 -4.03233 -0.3080911 1.6593192 6.1010404 -5.671177 -2.4754655 -2.8847332 4.976955 4.0462174 -4.1441646 -0.8887264 3.1901317 5.059324 -0.6419729 -2.4659505 0.3370765 -1.0464787 3.7617097 -0.38592795 2.747829 0.68651855 0.14276482 -3.0210836 2.0647557 2.508189 0.8510738 -2.4726152 -2.245761 -0.32994354 -2.7643344 -3.320351 -0.004021965 -1.9855258 3.5499666 -4.0285835 -4.2835517 -5.583229 0.615631 0.65373456 -1.247563 2.2306945 4.533998 0.46968564 4.8159904 2.0814288 -0.1224096 -3.1352677 0.36865905 1.6586393 -5.747518 7.299755 6.747627 -0.8618307 1.3139778 8.592588 -0.08720991 -5.1276956 4.53278 4.1785007 -2.1285112 -2.0801039 0.49046797 9.832583 0.2298465 -1.645813 -2.693948 -0.10619722 3.8732643 5.956444 -9.001816 -2.1236453 3.9105577 -4.7457767 -0.72713006 1.1202085 -1.8124055 -4.658704 3.7538767 -0.11717504 -1.1601641 3.9649656 3.7328138 4.534209 -3.1223722 -6.226505 0.08674331 -2.3362188 -5.2272196 1.1981629 -4.944769 8.134172 2.8743205 -3.5031676 -0.4694562 -2.7567556 4.686572 2.0412502 1.6602831 -1.2350758 -3.0243769 8.263842 7.3389173 -8.145031 -9.570696 4.780148 -1.2789499 -3.3199883 2.7657168 4.927434 2.8389997 -2.5987182 1.4256523 2.652748 5.4921756 5.0754857 5.045995 1.7218821 -4.2062387 -1.0581256 -0.2007927 3.442223 2.7991934 1.7459208 -1.1564082 -3.5409422 -1.8584225 1.2769305 4.540701 -1.6024373 -1.299825 4.436006 2.0288174 3.8726041 2.6032774 1.9660105 -0.7440077 -0.6384405 -1.181753 1.1799232 2.6151366 -4.588981 -0.24423292 2.687855 0.8123867 -0.56722057 2.8876293 -3.4836624 2.874148 -6.8623037 0.98862284 -2.3766255 3.365643 -5.9065275 4.2319603 0.6931554 3.007701 -6.325765 -3.5025167 3.6315138 1.4285165 3.371179 -0.46792102 -1.2834054 -0.3032072 1.5627666 2.5636518 0.58991694 -0.52581656 2.2938368 -2.4835913 -1.3911873 -0.8744184 -3.9469802 0.76840305 6.157192 2.3275874 -1.1472461 2.4437048 -3.0321586 -0.17909183 5.1974382 -1.4697236 1.9152875 0.6915041 1.5497265 -4.468708 -1.7980946 0.3198332 1.4124817 1.9843072 3.1370072 3.0483506 4.3740435 -2.6170676 -1.1341543 -1.3749747 1.8846407 3.1348794 5.2305017 -2.0991364 -0.3085814 1.5831186 -2.1525295 -1.3880143 -5.493193 1.4229574 -0.04790993 2.8847308 5.642748 -0.2378704 -0.17298485 1.7230866 3.3414052 -1.8836381 8.479055 -1.365239 4.987417 -4.336236 -2.893943 -7.0941 -0.27056837 1.0247719 3.1080987 3.006833	Leu-Ala-Gly is a tripeptide composed of L-leucine, L-alanine and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a glycine.
6950578	-1.3101219 2.3096576 -1.1940947 -2.852371 0.633865 -5.4199123 -2.1119053 2.2508981 -2.9260917 0.87145114 3.3187158 -5.1892004 0.9376669 2.7770004 1.3576436 -1.0808387 0.31134298 0.11349319 -6.371316 3.1035995 -3.7045 -3.295046 -0.77670133 -4.3318806 0.53909934 0.6602689 -0.2953993 2.4350533 -2.203125 -2.8269868 -0.688795 -1.5200027 2.1434247 1.8634499 -0.072277464 2.4873302 0.4110457 1.6670284 0.71932244 2.0135329 -2.3130753 0.6930433 0.54019004 -2.327336 -2.6904733 -0.72619474 2.5516326 -0.4940052 -1.2053914 3.4304223 3.2247624 1.2145559 0.030605607 2.058722 -0.16287303 0.37863335 -1.6157293 -1.7017782 -1.447468 -0.87330776 -2.1772184 -1.8478724 1.5330217 2.4724185 -1.7936134 1.7847381 0.6773315 0.45370746 -1.1136419 2.2610042 1.2682431 2.4695811 -1.8342506 0.4372205 -1.9968315 -1.3297616 -2.0166335 3.044963 1.8078417 4.087908 -0.76962626 -2.114996 0.21877725 0.83467245 0.6987099 -1.465891 0.77684104 0.23463632 3.9467926 -0.7563085 -0.40037444 -2.8180313 -1.0233662 0.9893984 0.093471974 0.70349896 0.14139448 -0.024114829 -4.7668757 0.103332214 0.8851697 -0.947613 -3.2125225 -2.3597736 1.653908 -0.32219857 -0.08546113 -1.2858164 0.40600094 -0.15205692 -1.5068946 -3.0196164 -2.8550692 -0.65212935 2.2793171 -2.103491 3.1355033 0.83313394 1.4135721 3.4908154 0.32916588 -0.033528265 -4.0240345 -0.8207113 3.6752229 -3.0582585 2.6524138 5.0424395 -0.26385766 -0.9500832 4.062409 1.0559963 -3.8593965 0.71306443 4.5873237 1.5215832 -1.7416017 -1.7423838 4.144014 0.8722106 -1.2203692 0.21328178 0.27832827 3.0087304 7.172229 -5.4438753 -1.4106078 1.3984983 -3.5535145 1.6703469 4.922314 -2.6561794 -6.5529127 1.1618385 -1.3174579 1.8719366 3.9034941 1.4535896 0.9913032 -3.3590164 -2.1468446 -0.21726578 -1.1024948 -2.8653736 2.6901865 -3.0100904 7.549223 1.9298643 -0.93984 -1.9301059 -0.9092657 0.9974535 3.480206 -0.63858134 0.90296376 -1.9723572 5.86708 0.97968745 -4.779299 -2.6420825 4.4706526 -1.4420468 -5.205593 -0.7200958 4.0729203 1.6120833 -3.4279912 0.44378063 0.3813585 1.4680535 4.8659225 0.8740238 1.0501535 -2.630071 -3.3111327 0.3256852 1.4836738 0.7246752 0.03570519 -2.0980723 -1.6149476 -4.4546056 0.8784898 0.9158041 0.0021902472 -0.6463753 1.2040964 -0.7756017 3.6397152 2.034824 0.43453425 3.231724 0.38402498 0.49373737 2.6775446 0.87759113 -3.1443708 1.2531486 1.5343056 -1.6596947 -0.15153474 -2.7624447 -3.7159815 0.35278797 -5.774859 0.4265426 0.9644853 -0.6442043 -2.2625568 -0.1743495 1.0299524 5.6405888 -0.4247698 -1.8956788 -0.95550793 0.6628106 -0.29981562 0.23521693 0.528076 -1.0519601 0.38063246 -1.5406519 -1.0485812 0.44673693 0.30668345 -2.7354999 0.22352396 -1.0286407 -2.6760957 1.2448759 1.9652356 3.9804895 -0.13930477 1.0194769 -2.76069 0.19275905 3.0597658 -3.438043 0.528423 -2.0548375 -0.52822703 -3.0789175 -2.3018484 1.330148 -2.4252653 -0.52183366 1.5065887 0.7572211 1.6212518 1.0786246 -0.38674405 -0.5368864 0.7960469 4.910623 5.718347 -1.9431429 1.0180157 2.2612422 -0.66631866 -0.8991909 -4.2527685 -3.9815922 -1.9063002 3.3832364 4.2002807 -2.3220863 2.6573946 0.40705246 3.5599387 -0.17906362 3.6935258 -0.6042531 3.396315 -1.9298984 -0.214638 -3.2250588 1.337504 -0.5474334 1.4822334 2.2659829	L-m-tyrosine is a hydroxyphenylalanine that is L-phenylalanine with a substituent hydroxy group at position 3. It has a role as a plant metabolite. It is a hydroxyphenylalanine, a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of phenols. It is a tautomer of a L-m-tyrosine zwitterion.
446495	-2.9532309 12.824915 7.7056723 -0.077814355 1.3148804 -32.956497 3.1977718 -1.0378191 20.395615 6.4080744 -2.0606475 -9.226906 -16.608387 13.703594 8.677607 -4.612107 8.789902 -13.16673 -39.85211 18.600468 -8.945193 -22.583794 -17.574253 -7.9368277 -15.516135 4.2845516 2.85746 9.212511 2.8561313 -8.101251 3.4381232 -2.0514936 5.2816577 13.901289 28.704374 -1.335006 -8.477732 15.830916 3.4060657 -0.5003524 -19.464548 4.7942386 -3.7026494 2.2609408 -4.292441 1.2680078 -1.6367114 11.618867 -1.5263753 33.876316 10.633703 -4.9089117 15.782377 0.8107624 23.59048 0.8547554 -6.9118633 14.731759 -6.2765727 -3.309583 6.0612283 -12.41346 0.37545726 8.990693 -8.6274 -1.7989402 5.47012 7.410328 -2.7255683 -13.478139 1.0775297 7.813518 -12.9081955 7.748234 1.4945025 -10.764748 -25.415743 19.279572 -2.715137 3.0571983 -11.848807 -11.496436 -7.915989 3.7347429 7.619785 -1.8535135 15.786264 4.4218307 11.525041 -6.152823 -0.72699094 -1.8719753 -1.2946856 2.9150052 -1.336434 -9.361724 13.024198 6.1188827 0.049436986 -5.7578216 14.708302 -0.8598901 -22.019598 -0.26446074 15.926315 7.7937512 0.096215844 4.610312 3.3390965 5.423632 -10.873136 10.86432 9.082272 -4.570555 23.84117 -15.662413 -7.99163 7.004739 17.035807 12.874716 16.178806 5.3934555 -20.285936 -5.726051 8.693701 -31.388212 23.912643 12.150273 -20.479836 12.092566 -0.9688288 5.7257137 -17.210848 24.46628 34.978848 8.226695 9.964873 -5.4195943 22.412794 21.522411 -14.606801 0.8826363 7.75216 5.884947 35.686398 -9.690499 -13.555618 24.937141 -20.49965 4.6024237 16.171013 6.6526213 -15.024206 5.1233716 -0.99641466 11.102664 29.755754 15.903542 30.62675 -6.7613645 -27.957136 2.224455 -12.817649 -0.67912084 9.373082 -3.7660222 46.522453 10.704344 -15.379514 -0.62459683 12.469878 17.683905 13.0342245 -5.2583923 -5.1179867 2.6165621 18.70072 18.064562 -3.9357371 -1.2459054 -18.406136 3.958141 -15.898883 -0.5392798 1.7786124 -6.9686713 7.305754 -14.572891 5.1446257 -2.51695 10.00444 8.729272 2.9579325 11.7399645 0.8580709 13.237676 2.241787 1.5262411 2.887223 3.4446876 3.3055415 -1.4865925 9.11492 20.938549 9.643395 -1.6904615 -5.5586653 0.96364933 -0.49356198 13.987789 3.7842927 -3.450526 -13.688565 -6.745459 -9.260906 12.679596 -2.9914997 1.334461 8.055071 -11.87614 -4.5766854 -4.3010306 0.7961537 15.649621 -5.801344 -17.049204 -15.667813 3.5241406 9.086021 6.0385585 1.3646519 4.1056604 6.094037 4.363431 -4.9989223 1.218376 19.175863 -0.95399696 -21.941767 -9.612536 -7.0578084 -4.1375575 -1.8006891 -2.140705 14.375237 4.960298 1.8838841 -11.522268 -3.614834 -3.3691823 5.0030956 5.1831913 -11.665531 8.9950285 12.766243 14.307691 -0.73162735 -24.485895 -11.813804 6.5848784 -13.009221 -10.223434 5.255312 -0.6763712 3.159821 -7.4093366 12.271295 7.381471 14.716239 -2.0117643 1.7520553 1.8333511 0.4583402 0.535655 25.48026 24.437292 -1.2333455 -11.379482 11.2668 9.939504 2.8483267 -6.2735653 2.2248704 -0.6814233 16.214691 -14.380733 -10.248851 -7.7569995 19.86977 6.382077 5.2884593 -8.240838 28.012623 -1.452858 7.5964446 -22.294195 -2.9308348 -6.5881705 13.141099 5.9451194	Alpha-maltotetraose is a maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.
11078843	-3.1463351 5.275199 0.36044097 -2.5286083 -0.2549903 -9.815886 -7.2564063 -0.60687286 -1.9327016 4.124062 10.897194 -10.297699 1.0592414 12.993115 7.834267 0.29920462 5.597432 0.6735227 -13.524896 7.731468 -2.5811546 -4.161806 -0.027410328 -7.845716 -2.5431252 2.0023034 0.6877204 12.817245 -1.9281908 -2.5973978 3.4977703 -3.7130861 4.1364193 5.533441 4.8082013 3.5880132 1.0735675 4.1319427 0.65637445 -2.4463944 -2.2879372 1.8537688 -1.0851814 -6.8225255 3.5987053 -6.6014028 6.653509 -4.753207 2.9826486 6.634547 6.377597 -2.140706 5.0384793 2.7619734 1.0924411 1.2384152 -6.7050185 -0.97659117 -2.7554965 -3.096005 -3.8952427 -2.619856 -4.478039 6.1158743 1.4915421 -4.388171 2.0110655 1.46034 1.2872744 -0.46059388 2.493531 0.01670926 -1.5558672 1.9555571 -1.3604083 -4.0473504 -9.96932 13.3198595 8.058411 6.612159 1.3056098 -3.8498614 -0.12629965 -0.04359541 2.0794172 -1.9283041 -2.4920676 -4.5623336 12.697922 -4.794668 -1.4386525 -5.0691686 2.5083585 -1.0706055 1.893088 0.6930244 2.631197 2.2582002 -3.2366428 -0.662261 2.0963566 -7.6189003 -8.48536 -1.6768161 3.4184866 4.532432 0.018089697 -6.215288 4.7185054 1.8626999 -4.1452775 -1.0944955 -4.7184715 -4.1957064 8.933578 -4.3572116 -0.4638158 1.0124302 2.7583227 6.7059183 7.3812695 0.69831264 -3.7315521 -0.618932 9.731783 -12.765806 8.246183 6.5935917 -6.5444818 4.794455 2.178926 0.3154004 -9.390049 1.9197986 11.315632 6.3818135 -0.13440387 -3.1746507 6.245386 9.213477 -5.857755 0.14825428 -0.016169578 3.6139114 11.7274475 -10.777907 -3.3129098 3.1313698 -8.2831 3.1133208 7.4450455 -2.4667826 -15.462497 3.5432677 -2.1393464 4.37008 7.3490634 2.0535238 5.6570115 -8.477164 -7.7440324 1.2381512 -1.8358656 -3.5362644 9.908078 -1.2007989 11.5656185 7.79374 -4.875832 -3.1886063 0.91310966 4.1166344 6.37356 -2.140349 1.3471614 -1.672166 5.0434675 4.33142 -5.130048 2.1251178 2.3017337 -0.7506227 -9.300893 -4.710216 4.372279 -3.500399 -4.783421 0.47944665 0.7280934 1.7685984 2.854825 -0.57434523 1.9720502 1.2253652 -3.8346086 2.2069068 5.145457 -3.6418195 1.7725604 1.0146319 4.914455 -5.238881 3.8722456 5.001296 1.9241127 -1.6004713 -3.0014293 -3.3466444 4.849406 2.8252301 -2.1936789 5.18497 1.5585504 -5.5177827 3.1869502 1.1833721 -0.05507969 3.0158625 1.3372707 -4.2308598 4.568566 -7.0924983 -6.8972597 1.395333 -7.2223973 -2.9877667 3.7907023 -1.3301288 0.65393126 -2.7771385 6.1242332 9.577719 2.1887755 -2.9664886 -3.1121902 -0.6416194 -1.3453257 0.63372326 -4.076569 -3.6794465 -1.0850415 -6.240159 -3.4323637 -0.87503505 2.5224113 0.563658 1.0302703 -0.6329683 -3.0149875 2.584899 2.26359 7.89409 3.2682328 1.3197392 -1.4427449 -1.7463582 3.6113458 -7.679831 -2.4569645 -4.7232676 -2.3687081 -7.6128554 -4.605142 2.1734061 -6.986103 0.26462495 0.63431215 1.1653807 1.9325114 3.4614844 1.3218598 -4.773253 0.4214769 7.809735 9.273888 0.58649087 4.4708176 5.7837834 4.322007 -0.28655922 -11.820634 -3.946082 -7.283106 6.7761264 8.670204 -5.035027 2.9797158 -1.1976805 8.800195 2.413467 -0.351369 0.82516706 9.714476 -1.8208212 4.2054086 -5.752198 1.3380702 -2.9989405 3.5408378 6.97041	(-)-dehydrodiconiferyl alcohol is a dehydrodiconiferyl alcohol that has (2R,3S)-configuration. It is a natural product isolated from several plant species including Aglaia foveolata, Viburnum erosum and Rosa multiflora. It has a role as a plant metabolite. It is an enantiomer of a (+)-dehydrodiconiferyl alcohol.
447865	4.243395 7.6566997 -7.1273174 -2.9206038 -5.903765 -4.813111 -7.1824274 0.7669063 1.7806944 8.459062 4.9335475 -6.0513825 -1.5139891 18.017258 3.4861274 -2.607084 11.785306 -2.006654 -13.985819 6.159733 -3.868116 -12.559423 -7.408382 -2.145366 -8.6930065 2.2552757 0.57192177 14.758 -0.55560076 -7.8010826 2.3196225 1.779519 1.2460933 9.542675 13.732951 1.7530577 -0.20560214 3.5967314 -5.1012907 -2.9450595 -3.7654593 6.8787203 9.196153 -3.9603271 -3.1137736 -5.1907 5.6774864 -3.8638036 1.0022151 6.225 8.138871 -4.138507 8.212197 1.970282 3.544 7.208804 -2.3424551 1.7784458 -2.8150086 -0.9092058 5.706147 -5.705623 -2.1597865 11.064675 -6.628667 -1.4169016 2.7506418 8.876139 0.1161294 -3.9479752 -1.1109031 5.547964 -10.835885 -4.415224 1.970228 -5.573979 -9.121389 11.402931 7.9126034 6.931271 -4.6915326 -3.659633 2.7668455 8.518108 2.7870724 -4.060312 3.8937328 -6.6264997 14.153901 -7.7660356 -3.466119 -2.8987226 -1.2846719 3.1476898 -3.6198258 4.9514146 2.0755162 4.083484 -2.6892414 -2.7007585 3.3826957 -15.543089 -10.136625 -1.1390632 9.144532 4.3782644 -4.880358 -6.325999 -2.2876394 5.512983 -7.3937745 1.683226 -3.031388 -5.5745125 8.143329 -8.454245 2.5698378 1.2584299 6.3491583 10.621765 5.6924767 -0.14927454 -2.570651 -2.1648285 10.545655 -15.845254 16.141478 2.4844847 -5.6092257 12.194373 5.421182 3.0063167 -14.317364 5.5426283 17.327953 2.459653 4.1794424 2.4451594 9.107632 14.090965 -5.829779 -1.4872543 -3.2947807 5.890485 6.649139 -8.267036 -7.23304 8.3127365 -11.929685 0.05505597 -0.088177845 -3.6937923 -14.02735 5.005677 1.8298306 -5.9559298 8.560407 4.809026 7.3010354 -12.208694 -7.4127984 3.0918834 -8.069001 -4.3704686 -3.6340775 -2.6304963 13.493163 7.97375 -5.704709 -4.804019 0.7124218 6.604024 5.3273597 2.3506873 -3.9877896 -4.47794 0.259832 8.685104 -0.33436385 3.5054467 -0.42012557 2.7259953 -8.185825 -3.131266 3.9353979 -4.2537003 -6.5664907 2.8553474 1.5392728 0.0061351284 9.680122 4.685122 4.2888427 -2.4728692 1.9947454 -1.1703846 4.5582347 -3.2007413 1.1164129 3.682048 5.03548 -4.816297 5.194345 11.264134 1.164054 4.202028 2.1191328 -3.813858 5.8297067 4.525565 3.498037 3.776502 0.29694155 -2.3194919 3.1798205 5.4464936 2.0960295 0.40437368 -2.4898918 -2.3110182 4.2186856 -8.843854 -4.7359505 -0.30293918 -4.549292 -6.5339284 -0.24106449 -1.7057642 0.3713538 0.100742966 1.4066808 3.1350734 5.9962535 -4.5602336 0.1630591 1.6067452 1.7405806 -0.87551844 -1.051796 -8.9031925 -3.8732939 -5.948752 -7.310091 0.39685684 -2.9664683 -0.08449224 3.2901723 3.2467306 -3.0670707 -6.0944014 4.139724 5.3890743 -0.74771976 4.6480174 0.10062344 6.5293884 8.258932 -5.825467 -0.0039024055 -2.987323 -9.054777 -0.99148387 -9.788628 1.02898 -8.704549 -1.5047239 2.3015594 0.9206798 4.4501495 3.033943 -0.19574887 -1.8273399 0.73104453 7.392423 6.0829706 -5.128688 1.0510939 2.9953942 -1.220562 -3.146839 -13.871252 -1.9832475 -1.8274875 5.781882 1.9198254 -8.112634 -7.29045 -0.79162943 9.406906 4.823718 1.8688152 -3.0467916 13.719138 0.55774254 -3.9923444 -15.651237 2.6925 -1.1197765 -1.0298328 6.4984217	Epothilone D is an epithilone that is epithilone C in which the hydrogen at position 13 of the oxacyclohexadec-13-ene-2,6-dione macrocycle has been replaced by a methyl group. It has a role as a microtubule-stabilising agent.
70678743	-11.4831 10.66753 -10.216245 -9.705667 -9.000486 -25.441233 -4.61203 3.3046842 -4.453828 4.61685 6.1303034 -27.532602 -2.0852227 14.215124 -2.8986645 -3.3855867 5.2361856 0.3630561 -31.844336 12.438952 -25.74526 -18.436985 -10.605259 -20.616314 -10.880052 4.1867347 6.5426903 24.956648 -10.875769 -15.364853 3.7288048 -14.321218 2.8741398 20.822386 18.693563 12.752219 -5.042019 1.21746 -11.636205 11.113208 -2.805487 1.5951092 -4.405306 -9.691921 -20.267828 -12.892313 12.583326 7.4284034 2.8435452 22.072754 19.416904 1.6269815 9.09569 13.141376 4.5042863 -1.2825755 3.3235338 0.81068766 -5.937482 -6.6207438 -4.3509493 -9.920951 9.167528 16.829288 -11.278686 3.2160826 19.469349 14.949543 -0.22364438 2.5388331 -2.948344 15.515511 -20.864635 -5.53433 -3.2391152 -12.6232195 -21.407942 20.551445 18.16799 24.669466 -8.936912 -12.792525 -1.9477291 18.431736 8.351974 -10.354792 11.379186 2.9102004 33.93618 -14.053196 -4.371749 -10.361718 -2.3399074 7.623141 -9.087111 18.134127 2.6194475 6.78038 -11.930845 2.563486 3.287947 -9.447832 -24.610432 -6.5942802 19.459497 -3.4281723 -7.5231113 -4.23661 -6.3539743 22.367643 -18.188078 -19.106533 -21.34792 -3.5307932 21.013567 -10.662885 8.557615 9.52855 13.831732 21.58599 7.805184 -1.4402894 -23.10547 -4.184239 22.717022 -29.550774 36.581383 25.188007 -4.2621307 17.290728 28.25557 -4.5042467 -29.550396 17.391966 32.34862 1.7356774 3.6213 0.21641019 28.326786 14.141725 -10.78695 -10.450886 -2.4596071 18.561203 32.35401 -21.018246 -7.6469507 18.614758 -21.743956 -4.631215 11.300378 -8.668124 -42.040665 10.646424 -1.6400757 -9.0599 25.971838 9.560515 15.903334 -20.396791 -18.858135 3.474168 -25.26024 -15.172413 8.403585 -14.4971895 40.559795 16.81201 -14.8196 -12.837529 -6.4094105 21.674469 18.862099 -3.0317833 -4.9670157 -17.810991 22.090815 29.50174 -24.50293 -10.157002 9.131388 -1.3351316 -16.84095 -3.0403628 17.81993 -7.7289157 -5.561732 14.75629 11.868856 10.632852 22.034458 14.322277 8.160169 -9.448146 -7.240664 3.6374812 10.388032 6.2453585 2.2014039 1.7446699 -2.0765953 -20.263006 11.168348 20.32353 1.7347838 2.459847 8.857131 -7.4600596 9.331069 7.2277513 11.05063 2.108236 4.4066825 0.74399495 7.05085 14.218484 -7.238857 2.7493749 -1.818914 -4.7180877 9.136466 -21.678484 -14.202385 2.4046454 -30.18853 -7.267013 1.1354319 -2.6648045 -13.659417 3.128543 6.650752 14.282723 -2.7665246 -4.9578986 4.553343 -2.3794584 9.614937 0.9445779 -0.8143881 -3.9704661 0.46975473 -10.699225 -4.8253694 -1.06017 8.714702 -7.779853 1.354546 -2.1480172 -11.070864 1.6836369 26.090988 16.839582 -2.731056 11.759233 -13.747143 5.359875 17.65336 -16.16684 1.8786063 -2.4356487 -3.1519647 -14.130526 -19.81295 3.0733252 -13.038322 3.1123085 5.426127 8.558403 17.173407 3.9499407 5.4272375 -15.509541 -6.334786 18.613577 28.621944 -7.787326 5.47237 7.3312354 -6.402153 -11.05599 -31.262732 -7.4825845 -13.452443 19.361097 24.25317 -11.166672 -6.824469 3.9945261 24.611721 1.215077 12.33354 -9.084565 33.175797 -17.51521 -3.706049 -27.820362 4.8634734 -5.144514 4.0518746 11.775707	Largamide D is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a macrocycle, an organobromine compound and a cyclodepsipeptide. It derives from a D-glyceric acid.
74688	-2.5141137 2.2090757 -1.4617953 0.087130055 1.0879545 -4.8260145 -2.8223593 1.9705698 -2.7539248 1.5916133 3.3578722 -3.4489868 2.5938842 6.1412306 3.934702 -0.6516335 3.459102 1.9812866 -6.8288107 2.8767679 -2.3845544 -2.6979342 0.16921096 -3.812274 -0.0392127 -0.61582214 -0.0056323446 5.241669 -2.4453146 -1.3525501 -2.0729368 -1.6698551 2.1902208 1.0595871 1.5526955 3.1766067 1.4609029 2.4012249 -0.67265713 0.3504938 0.28646386 -0.8507234 0.5553573 -2.70338 -0.8437387 -0.5501225 4.984999 -1.1551713 0.00013558567 3.1572382 3.0260172 0.41496745 3.228339 1.9117558 -1.0216118 -1.1506126 -4.118288 -3.694256 -2.5814147 -0.5196694 -2.7861784 0.026680082 -0.47539616 0.56854796 -1.595301 0.9572047 -1.240383 0.42785496 0.38516277 0.0012501478 1.2804503 2.1035361 -0.36892736 0.033782914 -1.244497 -0.7099942 -3.6492672 3.459761 3.9067023 5.206849 1.2071813 -1.1611662 0.40575188 0.61326116 -1.565074 0.16463922 1.6074895 -1.7532376 3.3184905 -1.2517283 -0.6289779 -0.80406845 0.005952269 -0.011909023 0.29708713 0.36091384 -0.4983573 0.08167189 -4.8100076 -0.9390073 -1.352047 -2.2295394 -4.85272 -2.5247724 3.039384 -0.07633512 1.497162 -3.1415095 1.1960392 0.1996111 -1.29224 -3.8701146 -3.2437742 -0.533376 3.7103155 -3.1157265 3.2994044 0.26886913 1.297269 5.3338795 2.345392 -0.15912035 -2.9874275 -0.73126185 4.985323 -4.9480934 2.7200394 3.598123 0.02005747 2.2145555 4.7257614 -0.89845246 -5.150709 0.2881871 5.270031 2.1027548 -0.73242265 -4.3736176 2.9164658 5.795734 -2.948957 -0.4277098 -0.053668275 4.1058817 6.0195503 -4.0728493 -0.25510284 0.16896328 -5.2906523 1.8019671 4.7633266 -0.8514089 -9.4946995 0.3235533 -0.9093548 0.24505687 3.808107 -0.37669396 1.5695353 -5.206619 -1.4981554 2.1902971 -0.7842853 -3.3978593 4.419008 -3.2082205 3.3206148 2.4205759 -0.95308805 -2.4898336 -1.9342403 0.8657422 3.3591878 -1.588139 1.8217868 -1.7066877 1.6902367 -0.023499154 -2.048415 -0.62473035 5.6165395 -1.4267327 -2.8767421 -1.7017028 4.2218924 -2.2037997 -4.3220277 1.8134882 -0.8812717 0.4983879 5.474366 0.1671734 0.3122405 -0.16264264 -4.0841064 1.0890999 3.4003463 -0.9130997 -1.2261325 -1.5622077 0.93512166 -7.034774 3.0565982 0.07809849 -0.5987056 0.8211415 0.32550818 -0.5767792 4.0478134 1.889883 -1.3239868 5.420669 1.3267468 -1.9000748 3.9519107 -0.791072 -0.94074607 1.4673226 -0.76721543 -2.8403358 0.2715025 -2.8404171 -3.4785666 -1.1472316 -5.0759478 0.61584324 1.9408265 -2.25991 0.86529595 -2.2933865 0.4821838 3.249861 1.6552964 -0.9998174 -1.5028259 -0.4156563 -0.20394161 -0.5853127 0.9289349 -0.9901819 0.9065397 -3.1785557 -1.9288759 -1.3120401 0.45883557 -1.2991924 0.81821674 1.1838274 -1.4722171 3.529891 1.5527817 3.4566875 0.9907108 0.7267719 -3.2320287 -1.2727506 2.717251 -5.0853114 0.7885593 -3.0258114 0.0634608 -2.6987824 -4.2953515 0.8268473 -5.1659265 0.120089166 1.2868395 0.6968329 1.0839964 1.887075 0.7321259 -0.9667956 -0.30400807 6.3526044 5.3509283 -1.3533074 3.559058 2.8327541 0.7393624 -1.927689 -4.2087865 -4.206226 -4.704599 3.5821955 3.1424384 -3.7184587 2.337829 -0.08619111 4.647444 0.42896175 1.3768171 1.1627904 4.081546 -1.329694 0.87610793 -0.1426565 0.92241013 -0.45437574 1.8449204 1.5259756	(5-hydroxyindol-3-yl)acetaldehyde is an aldehyde that is acetaldehyde substituted by a 5-hydroxyindol-3-yl group. It has a role as a mouse metabolite and a human metabolite. It is a member of hydroxyindoles and an indoleacetaldehyde.
2723897	6.32276 5.0459323 -2.7868264 -5.087093 -5.825326 -7.9315495 -6.930928 -0.72344935 1.5974581 9.683772 6.6088943 -8.220321 -0.9479733 11.002727 1.9195836 0.7096394 7.726529 -4.3533354 -9.150948 6.3876467 -9.302946 -9.142561 -10.463592 -3.3251226 -10.73778 1.842529 1.5502075 19.112453 -2.0484762 -7.099208 2.2931435 1.5368297 -4.0101166 6.6910114 13.149636 0.7106379 -3.2550907 5.428253 -7.2678123 1.2315228 -4.2779717 2.3917491 11.53753 -1.3672174 -3.1445017 -5.5558324 3.9666352 -1.3965317 -0.91973585 7.992688 7.268985 -4.712457 6.7315197 -1.0656627 3.7867167 4.6135216 2.546778 5.669037 -2.0124445 -1.0621248 5.32134 -10.011371 -1.8941783 13.630173 -4.746219 -0.5639553 3.9226942 3.2482836 3.396504 -3.7927437 -5.174898 4.588945 -7.8444605 -0.925407 3.2664855 -5.918901 -4.7148347 10.772014 4.4933634 6.263601 -5.194288 -0.28665215 -0.786296 9.570227 4.1030793 -9.2582855 5.6342306 -4.4244013 16.65067 -6.518959 2.593827 -1.7672006 -2.571391 2.526902 -3.0225766 6.5215645 -1.6670341 1.9312094 -4.0568132 -0.51201564 1.0335225 -9.283541 -9.191486 0.47301733 3.219382 4.931579 -9.461055 -9.036443 -6.3002563 9.6292515 -9.7701025 0.9489268 1.6699202 0.08521257 5.9482875 -5.8570967 -0.34607857 1.725312 6.4151297 9.713601 4.7931733 4.5037093 -2.5615833 -1.7387557 7.025666 -14.543834 12.381105 7.567084 -5.1137185 9.189594 8.854053 0.2923115 -11.538861 3.1772013 8.083897 1.7474234 5.002321 5.6019464 11.717275 7.236738 -8.472125 0.8509656 -0.48887867 6.0281835 2.1931837 -10.667758 -5.8248014 6.0560246 -6.6412663 0.7882072 -4.7146106 -4.1220765 -8.393749 4.103004 5.745566 -3.3349252 5.093202 6.493517 8.68778 -3.4391363 -9.102852 2.4528224 -7.1127043 -7.442433 -11.463337 -2.5936797 8.682381 3.6016083 -6.4996533 -1.4264225 -0.35098004 7.1543655 0.07914494 4.228795 -3.552219 -4.882695 1.6572186 12.294297 -6.313423 -2.7092764 -1.0601962 8.023144 -7.4278364 -0.15970781 6.6292562 1.3520269 -2.5944881 1.4488673 3.848743 6.53803 7.845723 9.87389 5.265136 -7.1336102 3.3137033 0.6175502 7.7064695 2.3180149 3.4239936 4.858099 3.022035 -0.29020652 7.906447 9.574787 4.8275104 5.6823688 4.263173 -0.0763759 2.5492103 6.456479 -0.262618 -4.693308 -7.029639 -7.754447 0.43345076 4.370542 0.78817093 -4.1288247 -0.03244841 0.84022707 4.5987644 -4.891004 -5.8240285 1.118008 -2.1537187 -6.547158 -4.9504538 2.796818 -1.7621688 9.198192 0.61817104 0.050585672 3.869267 -3.399926 4.8695717 3.5913954 5.598448 0.6770293 -0.82312584 -8.435675 -7.010165 0.2751915 -1.6704342 1.5412567 -4.5053697 0.5212902 -1.0895808 4.943907 -3.8294938 -5.8169384 3.6659336 1.814581 -2.070458 3.1792626 -0.6302966 7.0046277 5.938596 -4.180152 1.0350395 3.9585638 -5.647536 2.2845201 -5.571242 -0.45018727 -4.850055 -2.1080966 1.2655114 -2.8237958 6.304089 -1.9093941 -2.3111763 -4.490417 -4.9786897 8.330296 9.084289 -2.8702703 -1.0091335 -2.028975 -0.31143665 -7.937982 -12.456191 -2.650883 -0.6500314 2.2945106 3.208162 -7.8623953 -11.320203 -2.2586722 10.615185 5.0350833 5.3146963 0.5388553 14.098934 -2.995494 -4.770544 -14.880355 0.24535954 -3.1481242 1.1841213 5.5851517	Cholesteryl acetate is a cholesterol ester obtained by formal acylation of the hydroxy group of cholesterol by acetic acid. It has a role as a human metabolite. It is a cholesteryl ester and an acetate ester.
151452	-1.404917 5.1717606 -4.462247 -4.8932514 3.2942512 -9.041657 -7.913086 4.4270988 -7.7469664 5.0628605 5.340427 -9.817262 1.862348 -0.7152979 0.88997185 -4.0585384 0.99892193 -0.61970794 -11.134145 3.8642309 -5.837696 -1.4221766 -0.7025263 -7.196231 1.2028567 1.1291534 -1.1639265 5.8044615 -5.31421 -7.2906065 -1.3393308 -1.0817249 2.0233674 4.4869018 0.28573003 2.8053663 -2.1140897 3.410331 1.5357116 4.628766 -4.518665 1.8252875 -0.76971817 -2.2348032 -6.626392 -2.4027853 3.6946578 -2.5463116 -4.41651 3.956707 5.3711777 1.3252609 1.7972974 2.662383 -0.201862 -1.944525 -2.3994374 -3.4384093 -4.720682 -2.0493045 0.3999481 -2.0479646 3.2519948 2.5151434 -2.87604 4.4634037 1.6820968 2.1063447 -2.930007 3.0148423 2.5658188 4.2155547 -6.309286 1.5248754 -3.9954152 -0.6811584 -3.0597255 2.6180255 4.23563 9.527208 -2.685082 -4.363527 -3.6410613 4.006874 0.3796121 -2.4130673 1.5807586 0.70020765 7.4739256 -1.3413143 -2.008532 -3.0634692 -3.238905 3.1183696 -0.0878969 0.4395747 -0.6236183 -2.8777447 -5.1924176 3.18886 -0.29731065 0.5478554 -4.3300257 -2.2081606 2.2903109 -1.5381391 2.1240706 -3.8786929 0.72395754 3.0917892 -5.2724586 -1.9962356 -5.9992523 -0.0130156875 6.26983 -4.0661945 5.125225 1.5530058 1.1328481 6.6812677 1.6107916 -2.5078104 -5.3040233 -0.64391565 5.8431635 -6.0681605 5.938809 9.646034 1.4432437 1.0099008 9.171288 -0.39825898 -4.445005 3.612413 4.52687 -1.2262535 -4.288642 -3.4656367 4.777108 2.3592887 -1.6699803 -2.2388108 2.219231 4.075904 10.922427 -6.9459763 -3.413308 5.431865 -8.871186 1.118459 8.966976 -3.6919582 -6.757482 1.8714604 -1.6988654 0.54835707 4.404779 2.5292609 3.4584832 -5.9682 -3.6132045 -2.0907927 -3.8730032 -4.074254 6.509655 -4.4082355 10.904994 3.945374 -2.6264088 -3.596415 -2.9135194 0.10649032 4.1992297 -0.30639493 3.733755 -4.864499 8.073902 1.8388101 -9.564872 -7.2498198 8.386769 -1.3017387 -5.8112764 -1.6553838 6.301343 3.7895205 -5.9058366 -0.47461435 1.1215565 3.3229089 10.712032 1.3378534 -0.032512538 -2.9287684 -7.7563095 0.32827213 3.5634012 1.9863683 1.1148041 -2.5945504 -2.5812404 -10.972182 1.8403935 2.8760922 0.61118835 -0.34512067 2.6455278 0.51168233 6.87329 4.01113 -1.4359629 6.959834 1.7506164 -0.2651891 4.576858 2.7926912 -4.1934342 2.0907168 1.881043 -1.5229309 1.868432 -5.5905757 -6.4141073 -1.037049 -10.4095545 3.259003 1.4773802 -4.112479 -3.8949704 1.2819365 -0.8139253 7.366268 -2.7299197 -3.3400984 -1.6690458 3.2708576 1.3914069 -0.36991876 3.0752347 -2.2434998 2.3208923 -2.7734215 -1.9087943 -0.07569954 -1.4912742 -2.8745236 3.5197287 -1.0687871 -3.1585886 5.3259883 4.6688266 4.0884643 1.7712289 2.139511 -4.022275 3.9708657 5.341183 -6.117806 1.0787685 -4.889214 -0.068158895 -4.731714 -3.627656 1.5858693 -1.3073725 -0.24860577 -0.47731334 4.701722 3.3591678 2.2112584 -2.9218225 -1.089822 3.263727 6.1433477 7.186369 -2.844186 1.7148237 4.77893 1.4959797 -0.042875886 -6.541646 -8.495419 -2.776051 3.7204695 5.7611294 -2.9000392 4.564123 -0.9814679 3.4661274 -2.4410183 5.076275 -1.1298096 5.0453176 -1.905806 1.8244002 -5.9058743 2.9415739 2.0696497 2.3000057 5.2169876	L-arginine 2-naphthylamide is an L-arginine derivative that is the amide obtained by formal condensation of the carboxy group of L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-arginine derivative.
442360	-0.7349509 2.3001585 -2.2812903 -4.26573 -1.5677907 -2.8039777 -3.538091 2.133723 -3.2288368 2.9817991 3.8354223 -5.2712483 2.4162228 4.748415 2.2366989 -2.0696895 0.47718233 -0.6359769 -5.927576 -0.15807676 -1.8975987 -2.0874505 -0.65535986 -5.2869797 -0.6822024 -1.2271771 0.4638816 7.849867 -2.3144326 -3.7007618 0.06022127 -1.1382809 0.76159704 2.1644378 2.7705584 4.015731 0.6387006 1.5405977 -0.88195115 0.047585465 1.1881559 0.92847574 1.1884127 -4.288553 -2.8301704 -1.0234433 3.7449212 -1.0456713 0.57186097 3.9359689 4.521688 -1.1941129 2.5548654 2.6097286 0.30227178 -1.8080562 -1.0128573 -3.2102716 -1.7846829 -1.9197813 -0.2904404 -1.9386706 0.6305563 4.0975676 -1.9662373 2.3690808 0.62208325 -0.6576867 0.4066922 0.7693299 1.3394052 2.6833718 -3.5716808 0.6154413 -1.7822843 0.113510326 -3.63441 3.634643 4.1175895 2.0792325 -0.68511736 -0.20726205 0.25894958 1.3268547 9.429455e-05 -1.5680182 1.7342753 -2.2239635 5.3929334 -1.4254913 -1.9607872 -2.7918339 2.0599658 0.7620476 0.70569015 1.7182852 1.4382213 0.89050627 -2.3550777 -0.36542535 -0.29225686 -2.4927428 -3.617714 -1.6449302 0.34751153 1.6138678 -1.4251398 -2.086071 1.5868362 1.5169071 -2.445114 -2.1132195 -5.361314 -2.3595078 1.498799 -2.953705 1.928694 2.4463384 0.93264204 5.27779 1.5842129 0.901519 1.2561212 0.675857 2.6955962 -6.181512 4.10521 5.2028933 -0.8204035 1.7601684 4.7200456 0.3358731 -6.0704575 1.686104 2.9168124 0.18640561 -2.3055353 0.22850418 5.7077427 3.393395 -3.605634 -0.601328 -1.774287 2.6558683 5.578258 -9.154832 -0.77840316 0.9054215 -6.1204276 1.209001 0.8434523 -3.4288483 -9.333442 3.454017 1.5804305 -1.6756401 1.600525 3.192766 3.389799 -4.880208 -3.0189154 0.5489681 -1.6122628 -4.6090994 1.8765674 -0.4152639 3.5619702 4.595894 -3.0280051 -0.6243045 0.7996258 3.338264 1.5363234 1.7980072 -0.97479117 -3.0520694 4.778842 3.3756046 -4.4435806 -2.9318743 3.6332269 0.59788406 -3.7920794 -0.45366034 3.0454836 1.5707992 -4.742872 1.8181658 -0.36318713 1.4479514 2.9550552 3.0221124 -0.20686813 -2.587948 -0.98139185 -1.4852326 2.5884378 0.45091203 0.5960241 1.3609828 0.49599367 -2.9743314 1.3688886 2.5871358 0.12105957 -0.025397476 1.1505172 -2.7053924 4.0221987 1.4258262 -1.8405218 3.1932564 0.049149163 -1.2052777 1.4813625 1.0370502 -0.10557085 2.1938481 1.4025065 -2.2762861 0.65497935 -1.4775934 -4.762391 -0.42066947 -6.6049466 2.244017 2.11661 -0.05277577 -0.5769951 0.48630586 2.3430974 5.794381 -0.34185845 -3.7913997 1.2430277 0.09304786 -0.61142695 -1.0012946 -0.81532454 -2.5992858 -0.7398768 0.26066327 -0.0060529113 -0.7080877 -1.1124222 0.03211455 0.91454977 0.1466942 -3.8806524 2.428494 0.55293655 2.947699 2.1349485 0.13638954 -1.5675435 -1.1864175 2.4273398 -1.6016846 -0.39862272 -2.5220203 -1.1675756 -2.551034 -3.7807636 1.9106882 -2.7752118 2.8752239 0.064706 1.5504975 1.2208375 1.5275697 -0.23920423 -2.8614614 -0.38603258 3.9692187 4.502965 -2.0694711 1.9529245 3.9477391 2.1110058 -0.4775522 -7.07788 -0.19256794 -3.3870122 3.5439653 3.124303 -1.4382865 0.7561126 0.11854884 4.7024603 1.8504122 2.986136 2.2347312 4.453978 -2.3824804 -0.94875216 -5.303056 0.65221584 1.7239243 -0.10423525 2.2204785	(-)-alpha-curcumene is an alpha-curcumene that has R configuration at the chiral centre. It has a role as a metabolite. It is an enantiomer of a (+)-alpha-curcumene.
11002245	3.9608152 8.061836 -2.6682553 -2.5723982 -3.5324228 -6.482195 -9.340539 -1.3188257 -0.82697284 2.8626494 5.3006544 -4.4985466 1.366112 7.9510164 1.4548965 1.2516807 8.070107 2.3276916 -5.6078224 5.601697 -1.7278266 -0.8811724 -4.2837763 -6.1465087 -3.7816298 -2.935834 0.43770552 9.753315 -3.3697066 -4.0427847 -0.4465517 -1.7422092 0.52545106 5.761209 3.2788234 1.0382524 0.748981 4.8677497 -0.7472378 -0.14594688 -3.348806 3.8570335 6.182376 -3.3688173 0.08213529 -4.788382 2.246985 -2.1695008 -1.1202254 1.5622442 7.074541 -4.638 2.0536473 1.876518 -0.8964552 0.68177664 -2.233743 -0.7888485 -4.14383 0.08169632 1.9699329 -0.85642713 -4.351871 8.693022 -2.0860815 -0.7645099 -1.0059022 2.711461 1.5751162 0.15620808 -1.7853009 4.4075885 -3.819102 -0.31738967 1.8551054 -3.6945443 -6.49021 9.667371 7.584819 9.160392 -0.32470104 -5.2245407 -0.00076404214 7.519439 0.57961756 -6.33846 1.7265542 -2.978741 10.340287 -3.7504582 -0.31945026 -1.0101911 -1.5942802 4.0857315 -3.5364075 4.8664293 -1.522712 -0.5922557 -4.8693686 -2.5721164 -0.666415 -6.990858 -7.5135016 -2.5080886 4.9020147 2.5145547 -0.49917185 -10.863557 -2.9797747 7.1105328 -1.0695047 -3.0176861 -2.4655042 -0.16354448 9.746473 -5.0119033 1.2564446 1.5121579 3.3089612 3.9440224 0.8336642 -0.47699827 -5.9425592 -1.4222969 9.137617 -10.281036 9.912707 3.3322542 2.515283 5.490666 3.4011912 -1.1023731 -11.392702 6.1237197 8.173275 3.607492 0.925481 0.2966148 4.9241996 7.959003 -3.6917512 -1.1676335 -0.079184264 1.3710616 6.1081705 -4.002079 -4.860287 5.7825413 -3.2845838 3.2688863 2.1071951 0.46118957 -9.007506 0.48918632 1.7215613 -0.86527264 4.360291 3.272621 4.9448533 -4.6990404 -6.7349925 -0.6425662 -7.619241 -2.3296752 -2.616596 -3.6314402 11.69631 5.6051493 -8.584912 -3.1484182 -1.1665419 2.0180817 5.2708936 0.597451 1.404679 -2.3097851 2.7737286 7.5920587 -3.6980546 3.1792195 2.9346392 0.5061725 -6.024577 -1.4887205 3.860156 -4.0094023 -7.330843 4.36856 -0.71130073 2.4713678 8.677872 1.1213733 2.382739 -4.399854 -3.2267253 0.53668314 7.125446 -1.6762363 1.573889 2.7187953 1.8216518 -3.6406426 1.9693298 4.631758 3.5753152 3.541084 4.6532674 -1.0485771 3.864894 6.828127 0.81163126 2.662627 0.2750827 -1.608767 5.1538906 1.1326023 -1.3650091 -2.4092197 -0.5182518 0.24226521 6.687693 -7.7523837 -3.901119 -3.3894913 -7.328685 -4.089805 3.083849 -2.2089992 1.3707367 -0.33821926 3.6195545 5.891047 2.6743963 -2.6706145 1.0788442 3.7546453 -0.015174724 1.4239968 -1.3403158 -2.4677885 0.6957195 -4.264666 -5.2466855 1.4855604 -5.9930377 -5.3605022 2.4658 3.909876 -3.919336 -0.2673571 5.646179 4.6028857 1.6062424 -2.9598873 -1.8119868 3.7778165 2.565731 -6.019325 1.2045994 -4.308948 -2.94821 -1.9735835 -6.5135717 0.21210405 -8.054477 -2.351735 -2.6168618 0.006749954 3.2354367 2.0402534 0.4421733 -2.9346547 0.4251148 9.6911 8.186517 -5.8330364 0.38664728 1.4240221 -4.528283 -3.4966328 -11.152455 -5.5324717 -6.3912435 3.6827617 2.6292796 -4.8390493 -0.07311347 -0.8782369 4.515977 -2.4734216 1.8369925 0.10007201 11.647305 -1.5206286 1.1635376 -6.792924 2.8166049 -3.6077673 0.3603397 6.7934403	(-)-Alstolucine B, (rel)- is an alkaloid, an organic heteropentacyclic compound and a methyl ester. It has a role as a metabolite.
1794425	2.0967226 6.038421 0.237904 -4.5751243 -3.3403218 -11.546658 -1.9822829 1.0715284 1.8905649 4.3795896 8.064542 -5.932843 0.69700193 6.435884 4.7611675 1.5834727 7.566475 -1.5150399 -13.422522 8.054984 -2.897129 -10.748835 -3.32883 -5.518831 -3.149127 -0.27853823 4.2073197 9.486864 -1.6228986 -4.0989327 0.22761038 -2.7494082 1.759116 5.829344 7.780193 2.5545397 0.5808388 5.8223486 0.59578997 0.81377614 -6.0706325 5.112612 3.4847467 -3.639763 -0.075921655 0.4562799 3.1901023 -0.3981268 -2.6299734 7.321556 7.3989873 -1.4883902 1.2684643 1.8851248 2.169341 3.348848 -5.5842686 4.922868 -1.1944064 -0.7397001 1.9556674 -2.6869502 -1.4795082 7.3777966 -4.7655687 -0.50922084 2.6088557 1.8634287 0.47238618 -2.3986826 2.7283473 0.9333553 -6.248619 1.3708049 -0.8003619 -4.1404386 -9.315601 9.918865 5.8687396 7.489846 -3.1029632 -5.9972634 -1.4238731 2.9294314 2.2383163 -4.540294 -1.5147902 -2.1419528 7.9145064 -2.913973 0.73416847 -3.6650465 -0.45254216 2.9978306 -0.4577924 1.2148999 4.3011518 -1.3540133 -7.228345 -2.571692 4.559671 -5.2357 -8.806659 -2.2329564 4.9144607 2.9546182 -3.3520591 -4.796945 0.7002975 2.264541 -4.41036 0.042994663 -0.21035093 -1.5604796 9.939444 -4.917506 -0.05408198 3.6336317 4.0970945 6.2559037 3.4427204 -0.0922781 -5.423128 -3.5244753 6.902565 -9.339753 6.0220942 7.1617813 -6.5947 4.201135 0.401173 1.7907512 -12.446013 2.9936693 12.434633 4.434793 0.84768003 -4.3181353 9.597469 8.679149 -2.0727746 0.7006107 -0.6365885 2.8585472 10.747885 -10.137256 -6.104238 5.6194687 -4.137289 1.630056 3.96035 0.77085567 -10.624478 2.488702 0.73208904 4.224505 8.150576 4.394685 5.688552 -6.147463 -8.555315 0.13056396 -1.9106396 -0.99775046 2.8088198 -2.9668303 15.294962 6.5538764 -7.499866 -3.957365 1.6090496 6.2451057 6.0570183 -0.13421556 -0.49722093 0.9823903 7.756494 4.965053 -3.9190807 2.4648545 0.6027646 -3.1275187 -11.6270485 -0.43198496 2.6494248 -1.7191257 -4.7152452 -1.147223 -0.62759614 -0.0488939 7.2015934 3.5064516 3.8367062 -0.6116131 -1.1699404 4.384354 8.604886 -0.72661865 1.4357076 0.9410424 0.670433 -2.5771894 3.8296149 5.8003507 1.6981293 -0.75184625 2.5044131 -2.1128283 5.971099 4.5294833 1.4862909 2.6209555 -1.6234565 -3.0200777 3.965229 1.2174461 -1.7381797 -1.5230142 2.0797813 -1.8013574 1.3743405 -1.4485778 -6.336562 3.6503692 -6.0231276 -2.3544855 -1.1684582 3.5825098 1.8018149 0.28759217 5.1664777 6.6527824 1.3321576 -1.20673 -3.4134545 0.1544898 0.5509373 -0.34616706 -5.7004514 -6.7784204 -1.0049845 -2.2647986 -3.0380886 1.2115524 2.2839818 -1.6966565 -2.19605 -0.21756521 -3.3811078 -0.14787766 4.013259 4.2782683 -2.019514 2.8340294 -0.42292428 1.8901072 2.2842069 -6.4237 0.2926482 -1.4254569 -3.567175 -5.886428 -4.015097 -0.16764802 -4.57987 -0.32047933 4.8611765 0.9645379 4.1267996 -0.22928873 2.014756 -0.8202002 -0.60277414 7.605011 5.857782 1.7995036 0.6797147 1.90754 1.6411786 -0.07001948 -7.0731483 -3.0824606 -2.2386541 3.2730372 3.3212352 -6.037054 0.6681185 -2.1823556 5.705635 2.7316985 2.877128 -4.643502 9.691385 0.34431952 -0.4437256 -9.115313 2.2260144 -3.729753 5.8434286 5.014752	5-O-cis-caffeoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of cis-caffeic acid with the 5-hydroxy group of (+)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a cis-caffeic acid and a (+)-quinic acid.
441109	4.9681206 12.841215 -1.6421759 -0.24505559 -0.94158655 -14.381407 2.4705653 7.231966 11.797614 4.3913226 6.7649355 -7.829723 -4.4218674 16.018911 3.0807242 -0.83309484 9.836258 -1.5677165 -24.728535 12.323748 -7.5659704 -15.133564 -12.022238 -2.091599 -10.042743 0.30092037 -1.28492 11.994928 -1.2393651 -9.26875 1.3441552 0.29642463 2.7334914 9.615217 16.075144 1.9301201 0.2945136 9.67891 -5.2499595 -4.9482303 -7.2329874 7.8558636 1.5873979 -7.1214747 -7.0186906 1.3649975 3.0568368 0.93035173 2.1089485 6.569338 10.3662405 -7.6863337 6.276488 4.2906356 9.720703 -1.2353144 -4.7434835 1.0718358 -9.148088 -3.2893286 3.687879 -2.9089358 3.1814156 12.773805 -6.1205873 -1.5667907 2.3649626 6.5142555 4.1636744 -4.073916 0.06952104 3.76247 -14.196833 4.8289065 2.048576 -1.7667419 -13.559965 11.006654 5.3343096 6.152068 -6.366645 -6.7460227 0.6746397 4.973389 -2.3768308 -3.6339152 10.7815075 0.8709875 9.935929 -8.1241865 -2.054025 1.1464934 1.7978934 1.1725276 -6.5930414 3.4915175 8.7793 -0.39601755 3.5940173 -3.229628 5.9568596 -2.269995 -13.48103 -1.050784 8.449635 1.6973232 1.0412375 -5.5455275 -0.12482062 11.721885 -10.29975 0.33335176 1.2743744 -1.5618418 14.348886 -5.319353 -0.45115378 -0.9920074 9.19513 6.5890565 8.620469 2.4929993 -17.025944 -2.2747474 8.724723 -16.867048 16.654364 6.7842474 -4.872247 11.623791 4.163543 2.6753936 -17.37801 13.019947 21.93967 2.684927 12.246368 1.7354733 13.764809 16.61585 -1.0588187 -2.7013087 -2.16575 5.1270595 17.42968 -6.542671 -6.4535666 17.879719 -12.569962 0.95323896 8.391832 4.0701313 -20.033474 -0.04362002 -2.4218595 4.2995653 15.591261 11.043872 10.940961 -8.0872 -10.163567 -0.017781928 -18.229246 -1.0067029 1.2164296 -7.27253 23.886116 8.349859 -12.60208 -4.682151 7.22437 9.166361 8.810184 -4.4523916 -3.1464643 -3.6073248 13.509429 8.388506 4.324441 5.539368 -6.7709312 1.2620536 -7.0148325 -0.013727642 5.680763 -3.954085 -0.8790053 -2.3908656 1.0051497 -4.057768 7.814039 7.2321987 2.5938592 -1.5980809 -0.7371944 5.924044 2.889885 -4.749268 -3.9908025 2.5924506 -2.004979 -4.388454 7.008789 11.362414 8.340422 4.6703258 1.1285124 -3.766003 5.0223384 9.650513 5.0929284 0.77664256 -6.115058 1.3295994 -2.123733 4.960671 1.8874605 5.3312416 3.4961457 -3.2199585 -4.6799936 -9.326733 -3.1992252 4.3597107 -6.587734 -10.576905 -6.4447427 -1.6453784 3.4283905 -2.5080807 1.8864808 6.0060434 1.1079069 1.7041261 -5.3297606 -1.0518963 8.472486 -1.6487631 -7.346185 -7.6397443 0.30540344 -4.5148697 -5.7408195 -1.301376 5.9129624 -2.13535 1.1719352 -2.7527423 -1.431519 -3.726399 5.24236 4.305877 -0.0018351078 3.543366 1.8908347 8.318972 -0.009174174 -13.136675 -3.1283462 2.2172544 -6.744297 -2.5350175 -4.3772693 0.15814242 -0.04341589 -3.8799882 4.533682 -0.52943283 3.1556175 -1.937627 3.84331 1.3712499 2.5415528 -4.158558 13.032092 6.107134 1.0849392 -7.142868 0.6791223 2.0336313 -0.6006139 -8.119986 -5.236134 3.1047025 4.1781 -11.84648 -4.8490596 -4.678923 9.380499 1.0038446 0.18014906 -9.392807 16.647787 -4.7690997 -1.1627476 -11.806248 -4.2686906 0.3377099 3.3334293 6.55735	DTDP-beta-L-mycarose is a dTDP-sugar having beta-L-mycarose as the sugar component. It has a role as a metabolite. It is a conjugate acid of a dTDP-beta-L-mycarose(2-).
20287	-1.5196553 6.2921467 -2.0943773 -5.1210613 3.1891062 -4.681177 -6.151729 5.441407 -2.8970265 4.509778 7.345167 -8.576767 0.14302728 8.020357 4.2651916 -6.5806866 2.473336 -2.3975012 -12.565868 5.361781 -7.5349827 -4.819557 -3.4704413 -7.6071515 -1.23472 1.4888632 1.5166041 7.0667887 -5.467075 -6.9444885 -0.76279277 -1.136411 1.9469615 8.436131 2.8412566 7.514221 0.01575099 7.293248 -0.23823157 -0.5370837 -2.5229232 -0.64356846 2.3195863 -2.2281246 -6.098163 -0.2329688 8.624036 -3.2647934 -0.82540596 7.490294 4.296836 1.1850929 5.1408167 4.506198 -0.37088287 -0.44017014 -0.98625827 -2.3646398 -4.328777 -3.901621 2.0203235 -1.1027517 2.8201337 1.1828444 -4.210231 0.99890417 1.0270206 3.0099144 -2.5109057 1.7489877 2.5832734 -0.3042517 -3.938563 -0.3572287 -3.1122007 -1.5726131 -4.963732 8.445401 8.832748 7.6241474 -0.20781133 -5.097867 -0.26467976 3.2081919 -0.9220647 -0.46050566 -0.61711454 0.97080344 10.09042 -3.605022 -4.1930223 -4.1191936 -0.004032865 1.2580044 0.073515326 1.9021134 4.569694 -1.3601922 -4.3532295 4.1740456 -2.7670963 -2.472836 -7.8789773 0.09253311 2.3297908 0.7473074 1.3922197 -1.552634 3.7081797 2.8572125 -9.976688 -0.31414714 -3.674094 -5.4454756 6.5692835 -3.4309502 2.8361456 2.1549795 -1.0968888 11.408061 5.308988 -0.3230719 -7.712003 -3.2611017 6.070026 -6.402821 9.442848 2.1563969 -1.2299638 6.071312 7.693872 -0.55268985 -6.8827457 4.733924 8.084718 0.67978114 0.21466313 -3.8439462 8.469165 8.033864 -4.037557 -1.2779181 -0.56839585 4.3514824 10.842247 -7.1034613 -5.774606 8.089334 -8.82378 1.3052545 9.675145 -4.8363333 -7.5890703 1.9362824 -3.7883554 -0.60267144 6.7070174 2.869293 4.6288657 -7.0106645 -3.1983407 -2.5830445 -8.409375 -2.3777285 8.232544 -4.0322866 9.777239 5.5987372 -4.229255 -1.193533 1.7239256 -0.5786192 6.8980536 -1.2344729 1.2025678 -1.6404985 8.40394 4.86256 -4.9880857 -3.1474986 4.3669558 0.33455217 -3.9597075 -0.95981693 3.91846 3.5201328 -2.6752906 2.5722742 1.7413585 0.52159864 9.258256 3.2287104 -0.7285852 1.1955966 -3.5953717 -1.6977191 1.6162391 -1.1464901 0.93049645 -2.2165375 -1.4357625 -10.831387 4.0447555 7.6663103 -0.24047963 2.6448612 0.27384356 -1.9227289 7.1453953 5.7057076 -2.9364614 8.019492 1.9963831 1.9091206 3.6242704 2.5847697 -2.0238366 4.686716 -1.2519602 -2.8264637 -0.7570735 -7.863012 -8.744175 1.7792236 -7.2506247 -2.8030293 5.4910293 -1.6308655 4.111706 -2.5778165 -0.46113712 9.614834 0.011320972 -2.9645615 -0.66974473 1.6798806 1.7155364 2.020416 1.2429379 0.26429036 2.249205 -4.7012553 -2.9546008 -0.35638356 -0.13474295 -1.2174846 7.5875297 -2.2601783 -4.4146624 1.8381631 3.3388484 4.6450205 6.8384104 0.47770533 -4.936599 -2.1494906 4.8303647 -5.223491 -0.864478 -7.5705137 1.2757269 -4.815032 -3.6904926 5.190023 -2.1981926 -0.7432387 1.987524 3.582119 1.9919857 4.609146 0.7788504 0.55638444 3.9017909 5.61644 11.584653 -4.259391 3.1480958 1.8770655 3.8107932 -0.7456657 -6.6167555 -5.993744 -2.670018 6.487934 9.149265 -5.8006115 3.8067036 0.81738377 6.30107 -1.014258 6.112712 -1.2173723 7.2176414 -3.2765863 1.7637272 -7.6850786 0.85349184 3.4364634 1.5310683 2.9805436	Sulfisoxazole diolamine is an organoammonium salt obtained by combining equimolar amounts of sulfisoxazole and diethanolamine. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms. It has a role as an antibacterial drug. It contains a sulfisoxazole.
86289077	2.753224 8.621843 4.3862906 -8.799774 2.1006382 -6.118403 -4.827844 4.4606085 -1.8601031 5.6018963 6.000746 -7.389997 -2.7804298 1.1142514 -1.3017093 -4.199843 1.5697131 3.2397943 -16.034248 4.6698246 -8.236457 -7.708262 -5.289524 -15.265618 -7.5451126 6.371111 0.21964487 14.758251 -6.3843374 -7.3992596 3.0810509 -5.448369 -1.8439852 7.925011 13.818276 4.059799 -4.985256 20.026127 -5.886132 3.414932 -7.619938 -6.091686 0.30724996 -3.266319 -10.309966 -2.3061738 0.018071532 4.255088 -0.764966 14.35947 8.537053 -0.4368169 7.435521 2.2298295 5.8463035 -6.072275 1.4788145 0.82276666 -1.6873317 -4.729592 -3.1764767 -12.232082 2.6346707 15.561484 4.2252784 -0.96727586 3.2384484 -4.423676 5.3111076 -1.8792162 -0.8145033 1.1021636 -5.7811766 7.635081 -3.7750003 0.17364219 -7.666613 14.199378 0.35650933 1.7359996 -10.837891 -4.5875654 0.33333087 2.7314727 2.764339 -1.3764987 5.203481 6.310951 21.408722 -7.1547117 -0.037280038 3.1603448 5.0539556 -1.0364476 -2.1193259 -2.4594386 3.6684947 -3.93802 6.3232565 6.2241855 8.791993 3.9927967 -8.031889 -3.9128542 -6.1032825 5.602143 3.3195744 -0.6285007 2.3635807 14.129723 -8.734947 4.1885233 -9.814386 -1.3089862 9.088871 -2.9504972 -4.5518246 4.6348424 6.6550674 12.298096 13.594943 5.4925556 -13.077155 -1.7665775 5.2539515 -23.845417 15.645686 12.952707 -3.4367874 9.442591 12.202486 -7.8460674 -9.152548 11.890904 13.897649 3.6024632 4.179882 3.454331 19.90456 5.54776 -10.051085 3.8570259 -0.31333697 6.0806136 16.609922 -18.61588 -6.5350156 18.362541 -12.17721 4.3785806 7.593258 3.4048734 -5.520952 2.9781697 -6.02771 9.011098 14.2900305 15.863784 22.092804 -3.2643669 -18.268093 -1.778263 -10.505606 -7.9753184 10.185832 -0.44026628 16.004782 10.410226 -9.276708 9.766523 11.009165 11.712331 1.8006952 -2.9757128 -4.615925 -2.9473186 19.267855 10.615192 -14.1763 -14.786107 -2.84825 0.36578605 -9.7524395 1.2071271 6.9431124 5.102007 2.8789608 0.52288043 5.2187924 5.8677273 5.4341903 14.527995 -1.7769648 4.306835 0.09303251 2.6307433 1.8095976 7.526804 5.1671877 3.1139874 -9.281873 -1.0003321 5.9847884 12.412913 5.9169946 -6.6502028 -1.8679304 -0.47146606 -3.8160272 4.851538 -5.0569725 -6.020001 0.7853079 -12.911811 -2.7989912 4.0142183 -6.747696 -0.09196192 10.019329 -3.6926336 -1.7799345 4.682148 -7.5034103 9.057667 -20.16866 -1.8177869 -7.343889 3.6738486 -3.203849 4.512018 1.4992998 2.8910844 -3.743096 -5.421044 0.46422336 1.245182 15.9348 2.6007783 -10.393074 -0.488913 2.5854867 -3.0195165 3.5968676 -4.9384513 9.803769 1.7268157 3.8958478 -4.3842506 -4.5947437 4.9433045 7.161693 0.23319866 2.514988 1.6349323 3.1629593 -2.6394978 6.45403 -15.435868 -7.897307 -3.3146236 -0.2289834 -8.418424 0.15831348 -6.4852643 11.593882 -3.2988372 1.9930334 -3.1997483 6.9767823 -4.6443653 -5.5713854 -2.2603848 4.559687 0.22923477 13.416503 17.256605 -3.1289606 -11.380026 6.6522746 0.31585497 -3.3561366 -4.2459207 -3.9086263 -3.4123037 13.493006 -1.7487696 -0.7629782 -4.491065 9.936596 5.970635 6.5705347 1.6752226 14.049934 -2.22721 9.507576 -13.901966 1.0860949 -1.4034057 6.1875215 8.112543	Polysorbate 20 is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a dodecanoyl group. It has a role as a nonionic surfactant. It is a polysorbate and a dodecanoate ester.
52951893	4.0051365 9.74084 -2.9714906 -3.676288 -4.6974125 -8.845288 -10.2453165 2.7675753 0.4431296 11.141712 11.680015 -7.5977597 -3.088627 13.024987 6.7888746 -4.336214 15.97776 -1.0861926 -17.323565 4.5739374 -4.486143 -16.689608 -7.365505 0.19477218 -6.113449 1.1233872 -1.6463442 16.301819 -1.2951628 -11.648555 -0.21037732 -1.1924511 -0.2861462 7.678469 9.02731 2.312705 1.4479762 6.908962 -5.455806 -2.3598793 -6.2408285 8.83905 14.683217 -10.78201 -4.1999226 -7.6943645 4.482492 -1.9939632 -3.0920777 6.749941 12.184059 -5.682822 10.236093 2.4889998 1.5824221 8.542131 -7.099989 0.57431614 -6.3035445 0.0043447427 11.398132 -6.334602 -4.7371573 12.98193 -4.781052 -1.8827887 5.882561 6.152127 3.0876503 -1.4697642 -9.153304 3.2592847 -10.563475 1.5973692 4.4299245 -4.2574925 -5.115993 14.213485 6.4207425 10.755889 0.6753554 -4.414429 1.5155526 6.9394226 -1.1011499 -5.8879805 4.8409843 -7.113092 13.787418 -3.8272972 3.270314 -6.149502 -2.443782 2.0532773 -1.1025686 6.2687297 2.3248858 6.132031 -9.415914 -6.943742 -3.9814796 -13.73042 -9.725861 -1.3633631 11.9148655 7.035792 -2.703714 -16.302076 -1.4542314 7.338195 -9.385166 0.543098 -1.8218875 -4.133263 13.704389 -6.617543 3.2586033 -2.4961371 5.192874 11.684945 3.3706574 -0.001286421 -6.9673576 -3.3264055 16.366821 -17.397964 12.50273 4.9682517 -1.4705306 10.842607 5.334214 2.4355423 -11.134875 6.3723955 14.18101 7.2360625 1.3097607 -1.4782337 6.1316376 13.798365 -4.9633436 -2.6715043 -0.9411613 6.0141525 10.763924 -9.306222 -6.934414 4.8796844 -10.775774 -2.4994743 4.331493 -6.0805335 -16.85364 3.1289685 3.3543725 -2.4825547 7.327234 3.2078674 7.947702 -12.013136 -4.325888 2.6646402 -5.9102387 -6.2119093 -5.311804 0.7163232 18.365568 6.7331767 -15.73927 -8.972657 2.4650705 6.6898804 4.8226805 0.5124774 -1.2168217 -7.762043 1.3623977 6.896074 -5.250089 3.1982808 1.243707 3.908125 -14.34784 -2.9783487 4.635312 0.6677509 -13.788951 6.015087 1.465611 0.6786556 10.646877 -0.17727214 2.2446942 -4.554506 2.4057262 -3.2811296 14.494093 0.03535876 -0.77345276 3.49025 -0.14375022 -8.647852 3.930252 13.524138 3.1573377 5.570976 8.948552 -1.8199155 8.869781 8.1523285 -0.42664665 5.774203 -3.5575697 -10.0717125 6.17031 1.685614 -1.8957103 1.4624261 1.0077015 -0.09238508 7.2128887 -14.424508 -8.922295 -2.4855855 -4.8947296 -7.886305 4.0102286 0.7314434 5.092398 3.039229 3.4826891 9.689094 6.1491146 -4.636984 -3.2670858 1.3837277 1.844275 -0.28212738 -2.5514631 -12.871538 -3.8740833 -0.65366226 -11.099996 3.8312833 -7.4292645 -6.8364825 1.3119844 4.9319625 -8.164918 -5.166819 4.2202463 6.3621387 -3.1068454 -2.5911088 -2.8729472 9.720009 6.299877 -5.3334737 1.9614443 -3.8232582 -9.46209 -0.380866 -7.594161 4.3565297 -8.734266 -7.029991 -2.9683664 -0.37354288 3.0781336 0.62165016 4.0722213 -5.1800513 -1.7863122 14.359652 14.789703 -3.8693314 0.48848262 8.185583 -1.7411375 -3.4787486 -16.636889 -9.396072 -3.6155317 9.259091 2.7110353 -7.5349336 -7.5548944 -0.11431605 14.019654 3.673777 5.148927 -0.16598207 20.229572 3.9831522 -3.1757045 -15.173562 6.756766 -3.292155 0.67681456 12.332704	7-deacetyl-7-benzoylepoxyazadiradione is a limonoid that is epoxyazadiradione in which the acetyl group has been replaced by a benzoyl group. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a benzoate ester, a cyclic terpene ketone, a member of furans, a limonoid, a pentacyclic triterpenoid, a 3-oxo-Delta(1) steroid and an epoxy steroid. It derives from an epoxyazadiradione.
25202871	-3.3976033 2.4353714 -2.3265362 -2.7736201 0.9690465 -14.204928 -7.0142035 5.59128 1.7693163 2.4270465 12.221333 -11.816228 -2.7543871 14.542771 10.397199 -5.3737106 3.0954597 -1.6104507 -17.276688 8.317838 -9.500851 -8.196372 -0.7982724 -8.126445 1.0524422 -2.4140718 -0.9988955 9.293334 -8.383818 -1.9375442 -3.9138513 -2.5136998 3.8555334 6.1599746 1.1917745 6.3554544 -1.6131318 5.204289 0.20114174 -3.5048673 -0.44096398 1.1886816 -0.30072975 -4.474533 1.4407226 -1.6260517 12.158768 -6.8213243 -0.999521 10.277206 8.307066 0.81446344 6.667727 8.549491 -2.722435 3.8685627 -10.28332 -4.5271626 -5.7394133 -2.425803 -1.5956088 -2.3117647 -4.563174 -1.61442 -4.1923313 0.84911704 3.0395248 3.1104114 0.2267555 4.827797 5.9989343 -4.120304 -0.14469774 0.20479667 -6.121811 -7.4101486 -11.783941 15.598591 13.07568 11.91063 2.4236856 -7.966731 -1.2869053 -0.16796795 0.68330824 -1.1725643 -4.3881235 1.3179249 12.688076 -3.315865 -1.8208456 -6.9491463 -4.629736 0.30088955 1.2183092 1.469362 8.939738 -3.100144 -6.229018 3.844542 -4.2210975 -6.9809256 -11.336673 -0.8045639 5.3491716 1.2207779 -0.7888568 -8.173596 4.80813 -1.2993263 -12.47325 -0.23994039 -1.189864 -1.7798995 10.292437 -2.2454252 1.7183173 -2.0124419 2.430795 13.834895 9.841849 -0.73608917 -9.238824 -8.479507 10.807031 -8.183586 8.983882 4.730807 -4.363712 2.4726803 4.543241 -0.685092 -7.3845844 2.9373322 11.0973835 6.702946 3.7985497 -8.048978 4.400531 10.177691 -6.5557065 -2.445791 -4.0928683 4.9731436 16.4442 -5.49448 -2.560608 3.648012 -4.318419 -1.2983993 11.816809 -5.402427 -11.775456 -1.8323842 -3.3065434 4.167298 7.3664064 -0.36922544 0.3323474 -6.481343 -3.290569 1.2114252 -4.984616 -0.07520428 12.270589 -6.298927 11.843704 3.6083798 -5.27772 -4.756626 4.833581 4.125722 9.342726 -4.524405 0.9268838 -0.067463584 9.050516 4.9734645 -2.5021281 2.0133796 3.6805441 3.778806 -11.072 -3.5461946 2.9870124 -0.3185363 -5.636019 5.8205643 1.430931 2.3290584 8.140332 2.6227643 2.9660194 4.261614 -9.538442 -4.553127 6.5615597 -1.7423075 -4.1889277 -4.030505 -2.2331207 -14.447637 6.2668056 7.068576 0.5865816 2.0860746 -2.2992291 -1.575054 6.26524 6.6367097 -6.86708 6.0079637 -2.030227 1.1591126 5.9166055 0.57858527 -0.7436078 2.7267776 -4.1964283 -4.0151706 -1.2911427 -9.221825 -9.480543 -1.3457961 -5.700896 -5.097624 10.936225 -1.6455778 4.4304175 -5.33925 3.1807933 14.510895 4.331963 -0.60868305 -4.2609134 -2.1117592 0.15487543 1.0072471 -2.5983446 -3.2040765 2.76162 -8.797772 -5.5534687 -1.1392969 2.132573 -0.8559339 9.492955 -1.9525756 -4.109341 1.0075716 -0.5872016 7.8632083 6.7066145 0.12718491 -8.589605 -1.8692081 3.2232003 -8.773716 3.5539858 -8.572864 1.7067559 -7.393302 -2.114714 6.59621 -8.342102 -2.810359 -2.4531476 3.790081 0.28046146 8.899043 6.0162573 -4.616341 0.59577143 18.185318 16.02882 -1.4707944 7.5415034 3.3176513 5.751639 -3.8101125 -12.425049 -9.590889 -9.068649 9.887377 12.191816 -9.753597 7.5060143 -0.8661909 12.235716 3.8955903 6.7107496 -0.7055947 10.781041 -3.7141747 3.6159139 -5.342475 0.5645059 -1.6236621 6.3597813 5.345784	Quercetin-7-olate 3,4'-bissulfate(3-) is a flavonoid oxoanion arising from deprotonation of the sulfate and 7-hydroxy groups of quercetin 3,4'-bissulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,4'-bissulfate.
5365880	11.364017 6.5528736 3.3435707 -13.726146 -11.414324 -10.980618 -12.863558 4.152959 -13.170154 18.830788 25.05175 -8.969548 17.33543 7.537993 9.724591 -14.08993 17.18391 0.37401807 -22.93944 -0.42795756 0.76090086 -10.591684 -5.082656 -17.821743 -15.224316 -1.0920463 16.538809 32.28594 -8.666781 -15.102103 -4.535635 2.0792356 -2.618514 6.090439 24.392515 10.423607 7.3069034 1.5902714 5.793996 4.269877 10.692067 -3.2335856 1.0451953 -8.5839405 -4.2066264 9.654059 -1.128406 -2.1291513 -1.6150383 -2.2084222 14.298427 2.2009869 4.9847574 8.800955 2.6703596 0.28004807 -7.62076 1.0966204 3.565219 -10.776898 11.665667 -5.642068 -0.46286008 16.527678 -4.2744594 5.5599575 6.800059 -0.45837358 13.142358 -11.629976 14.781621 2.5519974 -23.569523 1.9198124 -7.423853 -1.2373537 -18.11575 10.174309 9.409312 4.722742 -8.743061 3.0933478 -1.6442583 18.284235 2.4639497 -2.8427665 -7.859901 -7.9688826 12.580713 -3.0266035 1.4108753 2.5101237 14.252551 5.2946024 -2.460758 1.143144 3.9088736 -0.5533728 -1.5432261 1.0487866 9.856934 -3.9117203 -7.8911405 -3.2845716 -6.241895 10.602677 -5.069125 0.74701095 9.814711 7.918159 -5.0938106 3.5399003 -23.621513 -14.734715 -3.4318278 -7.4500046 -10.852259 14.427569 9.104349 20.273996 15.505719 -3.2783546 21.622152 3.710143 7.629258 -25.519396 14.532824 13.408375 -4.2318482 15.230295 5.8056235 -5.8004656 -17.41023 9.70344 10.968222 -7.5270476 -3.0683596 0.14478928 27.764568 15.10796 -7.2356896 0.15226185 3.8112814 11.491468 12.959826 -39.32579 -10.881813 9.198467 -13.096375 -4.4903445 -11.983622 -3.2056916 -18.975048 13.530402 11.3367605 -9.554274 -5.3899717 16.397762 24.487747 -8.390291 -17.103884 13.93038 2.0551395 -12.957251 7.4932075 4.773431 3.388731 23.215061 -11.371021 0.4625904 2.2602544 25.30458 -4.609195 11.6787405 -9.197582 -0.80492574 19.255854 12.816394 -7.1089444 -5.461158 6.8722 -2.898627 -17.010803 -3.593805 4.5463357 2.9050987 -16.270407 2.1315498 -4.3003078 1.2440875 6.604061 17.00653 9.842102 -7.3863444 14.56454 13.062714 18.503183 -6.7507987 11.311305 10.300946 6.8794103 4.684025 1.8138313 4.1782947 -6.6267467 -6.6221046 5.821106 -12.047565 10.330061 -6.893371 -4.2957335 8.696333 9.354958 -9.023684 10.007247 -3.9466462 4.8890643 -7.768861 8.309887 1.322513 2.5439425 15.559581 -12.083722 3.4759278 -15.90261 11.524301 -6.710343 4.610812 2.7180884 10.693721 2.2665265 8.536961 -0.17725839 -9.012657 2.7582302 -5.701081 -2.4880812 -12.881785 -10.893326 -19.198778 -6.3368735 5.4301376 1.7256746 -9.49901 -3.4055405 14.56035 -6.044139 1.816708 -9.258023 12.68245 4.9873834 6.2184157 2.7402608 3.1534 0.011626743 -8.635172 9.152739 -1.5287521 -7.1405983 -6.635364 0.37069982 -10.921515 -10.518682 -4.0376444 -4.332478 13.278676 15.639296 5.1269484 10.616995 -3.9550219 -8.245771 -8.696513 4.78251 7.6277194 -6.9009366 9.904194 -3.5478194 13.04309 6.4860325 -1.2556738 -22.260891 22.313478 -11.581834 -1.5137842 5.4262166 3.4033408 -2.3150716 0.37474954 13.272426 15.829073 12.930389 8.280356 3.691033 2.6787024 -5.480929 -7.848081 -0.7518739 10.570189 8.26365 4.104259	Rhodopin is a carotenol having the structure of 1,2-dihydro-psi,psi-carotene with a hydroxy function at C-1. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol.
3083619	-2.1127322 9.271138 1.8073437 -3.2446065 0.47188392 -14.474226 -6.039164 2.7349167 1.4252738 4.191468 3.6484268 -4.624011 -2.994413 7.811138 5.5985217 -3.4472556 4.856416 -2.0729454 -17.202719 8.4213085 -5.1912403 -6.537812 -4.3520064 -7.641246 -3.8529625 -0.6750349 -0.33595514 8.160342 -0.542684 -5.537012 -0.22909282 -2.326982 3.343472 4.432239 6.789512 3.2363915 0.8812785 6.5375776 0.615574 0.4127637 -7.769875 4.085542 1.5639142 -3.176873 -3.266353 -3.2270226 4.684502 1.1996151 -1.5532144 10.801532 8.983617 -1.4900854 6.043779 1.834697 4.1774054 -1.5570258 -4.296046 -1.1818796 -6.1034327 -0.10640013 0.7078612 -3.1417146 -0.4496857 3.832212 -2.8449152 2.6469185 -0.47960722 0.3957776 -1.3820226 -0.6345831 -0.8982432 5.3066025 -4.6695495 3.6819987 -0.8498838 -3.3903425 -10.458969 9.989134 2.3656855 6.397355 -1.3517094 -5.607566 -0.14370522 0.3083556 -0.608783 -2.6400008 5.3275304 -1.5368443 9.240593 -2.5559754 -0.96336234 -5.4269166 -0.08392865 2.3967237 0.9371792 -2.1894495 2.867549 1.7220503 -6.045414 -2.6092227 0.8291519 -2.603787 -9.24435 -2.8345423 5.9366703 2.949878 0.78039885 -4.571859 2.9270334 1.8774459 -2.6473305 -1.6365578 -1.5604873 -3.3802195 11.359032 -6.9593296 1.5928361 3.8764791 4.389513 6.750679 4.3275905 0.78400487 -8.853115 -2.4535568 8.275666 -13.281799 8.834479 6.596499 -3.700163 3.9867227 4.321853 2.596198 -10.557825 8.154162 13.351117 6.208968 -0.26204142 -6.447096 6.392455 9.827415 -5.805912 0.70646995 1.2419239 4.2437944 17.672976 -8.823503 -3.8579438 7.2721934 -9.9923315 3.7029736 12.480159 -3.4280736 -13.542305 2.969749 -1.7268165 3.9633498 10.47895 3.651891 10.179996 -8.200305 -9.190618 -0.3973885 -6.0009737 -2.926589 6.366316 -2.2849422 20.389755 6.036957 -7.3596334 -2.0973775 3.3227797 3.5351562 8.368725 -1.4529558 1.7921956 -2.837299 8.687929 5.7563143 -6.8845053 -1.9377751 2.289306 0.44903126 -9.439994 -0.839179 3.599576 -1.3307254 -4.3304296 -1.0919898 -0.79164207 -0.24678455 8.125516 0.31542364 0.2890927 1.1411296 -4.6327987 1.1583077 4.2956104 0.41421142 -0.27675208 0.6924192 0.38133132 -8.737286 4.19934 8.716338 3.4380867 0.16071106 0.2473816 -0.6136941 5.5058384 7.2411556 0.17687257 4.313835 -2.1837037 -1.7779517 1.2463447 3.7999737 -4.0058613 2.4459112 3.836795 -5.9558296 1.5552218 -6.0663023 -5.3381457 2.4017649 -7.3854084 -3.6926959 0.9678295 0.8502804 3.8860874 -0.8084755 2.406967 8.033676 2.6631732 -0.52724767 -3.5083125 0.017358929 2.526705 -0.17968075 -5.315129 -2.6855228 -2.0894685 -4.311333 -2.71696 -0.26624957 2.802182 -1.8118937 2.54706 -2.983128 -4.694663 2.3621616 2.6882985 6.7207584 0.14624384 -0.47524822 -0.30255198 3.126974 2.0183978 -9.749682 -2.3114138 -3.1547606 -5.5460954 -4.763669 -3.0908015 1.3261077 -4.003392 -4.379701 -0.116848834 2.963238 3.657258 2.433226 2.2796843 -1.1209981 1.7377636 7.236762 14.330433 2.6211767 1.5857872 0.5358902 2.541027 1.8459277 -5.2745442 -7.892173 -4.18225 5.239414 6.387912 -5.836948 2.7374856 -3.2519295 8.25904 0.80284435 3.1015139 0.23296681 12.550642 -1.9290192 4.1903763 -8.562965 0.7663727 -1.9953853 4.2777348 6.6248546	Tremuloidin is an aryl beta-D-glucoside that is salicin in which the hydrogen of the 2-hydroxy group is replaced by a benzoyl group. It is found in the leaves and bark of willows and poplars. It has a role as a plant metabolite. It is a member of benzyl alcohols, a benzoate ester, a monosaccharide derivative, an aryl beta-D-glucoside and an aromatic primary alcohol. It derives from a salicin.
86031027	1.4127934 3.5085905 0.3920251 -4.11907 0.8311423 -5.2732396 -1.0377983 4.941404 -1.666884 2.3010964 1.6664411 -8.78357 -1.3989614 -0.945225 -1.2680025 -4.1090655 -1.0660582 2.0238395 -9.920942 0.80761296 -4.6013556 -5.6354585 -3.0291255 -9.914896 -3.3891964 6.8489976 0.94973296 7.7630663 -4.030145 -5.762 0.8713859 -3.343142 -0.15055011 6.0647335 6.5924487 3.8155768 -5.4276395 10.724867 -2.1106927 4.987787 -3.5827348 -3.8686059 0.3624415 -1.2703435 -8.635774 -0.03190729 -1.8534087 3.139583 -0.15613219 7.425715 4.825031 2.168764 4.8209267 4.8596716 4.6723847 -3.697703 1.5075341 -0.14761831 0.4266167 -2.7655365 0.016465694 -9.330394 1.8055656 9.5940275 2.7013597 -1.0188475 1.4989706 0.92775595 2.4521692 -2.7822578 0.51374936 1.320443 -4.8414307 4.0717115 -0.9545989 -1.5656072 -2.8341656 5.5935583 0.71200556 2.1680768 -5.589961 -2.7748272 -0.53516024 5.215145 2.5076332 -1.6901764 3.8049934 2.6645975 9.202646 -5.098796 0.6041383 4.6354113 4.1871896 -0.7757133 0.31095773 -0.37023222 1.488256 -0.052189946 2.0862231 4.315563 4.1780357 1.8272259 -6.3485174 -1.3921361 -4.2517715 4.1102605 -0.15123314 1.5308243 2.5269907 7.0572305 -3.560988 3.680585 -5.8063774 -1.7437803 2.3037124 -2.2004058 -0.55009145 2.917753 4.5748973 8.750226 7.7384114 3.8284504 -7.0146017 -0.5619376 2.3812864 -11.882075 7.5343947 8.603674 -1.6575812 4.3221736 8.989318 -4.5660157 -4.925989 4.3250146 7.7173915 -1.7306465 3.5874686 3.3769085 12.261683 0.9772185 -5.855529 0.2725675 -0.026478423 5.791606 9.941177 -11.608126 -4.915464 8.998364 -6.828435 1.787397 2.6760783 -0.62364864 -7.701451 2.7183552 -3.2965152 3.3361416 6.8987513 9.231197 12.093128 -1.5615592 -9.938762 1.4689423 -4.6470256 -6.416325 5.0888724 -0.31079143 8.40475 7.232503 -3.704987 4.826551 2.1824358 6.826336 0.6982808 -0.035074383 -3.409159 -0.80206394 10.733957 6.237091 -8.303263 -9.701006 0.42955765 0.764152 -5.416229 0.964303 6.0634713 3.7122629 -1.7449684 -0.39072248 4.7970295 7.0761433 3.1992395 9.72828 -2.2586493 -0.1655623 -0.65368605 2.3872375 0.78044784 5.3912435 4.331472 1.1515608 -5.816621 -0.5485171 2.8193212 5.162235 1.4799649 -6.507896 0.3721601 -0.20752442 0.20989782 1.1592405 -1.0152189 -0.86414814 1.7881638 -7.610805 0.48745465 -0.07348799 -5.652275 -1.7250196 6.69026 -3.6583977 -2.3320954 3.2721639 -3.9377944 5.4595766 -13.598598 0.0058834255 -5.319997 1.4558578 -4.3629403 6.4876533 0.19522414 1.5944254 -3.815494 -3.5738308 0.6746213 0.116778344 9.85741 0.39733335 -4.537769 -1.5904816 -1.6423103 -2.1039443 0.9491848 -0.9618496 3.949557 1.6872771 1.8291868 -2.7930753 -3.4819734 3.6776261 5.9749355 0.41998786 -2.7716281 3.3893545 1.1111262 -0.10124987 5.713068 -7.2416887 -6.413866 -3.5411053 0.23017329 -6.013077 -0.109843045 -1.6610626 3.1532207 0.2322712 2.3974745 -4.9164376 6.4571395 -3.0741243 -3.9680705 -1.8529307 1.7545323 1.4893925 4.157336 8.851122 -2.3294878 -4.1643515 3.8510075 -3.0681782 -4.5028143 -1.0069349 -0.55804265 -1.6415089 7.160137 -0.035762914 -1.4297588 -0.76787424 7.9667144 3.7670696 7.040175 0.6674083 7.357589 -1.0633417 2.1047437 -8.122169 3.7829375 -0.690015 4.0376005 5.8135195	9,10-epoxy-17-hydroxyoctadecanoic acid is an epoxy fatty acid that is 9,10-epoxyoctadecanoic acid (9,10-epoxystearic acid) carrying an additional hydroxy substituent at position 17. It is an epoxy fatty acid, a hydroxyoctadecanoic acid and an (omega-1)-hydroxy fatty acid. It derives from a 9,10-epoxyoctadecanoic acid. It is a conjugate acid of a 9,10-epoxy-17-hydroxyoctadecanoate.
1732	-0.35880843 1.9456898 -2.0191364 -2.025017 0.98861253 -2.3440604 -3.3301122 1.1142548 -0.98109305 -0.30895922 3.4962633 -3.4335272 0.6164981 4.4319296 1.9882982 -0.08935881 1.8258328 -0.44888633 -5.687136 2.1558812 -1.8078226 -2.480722 1.0200171 -2.3911011 1.1197246 -0.06499879 -0.65277964 3.20383 -0.3330961 -1.9047943 -0.56410706 -1.0196496 2.670363 2.7567754 -0.5379765 3.041071 0.94642776 0.94821686 -0.0045551807 -0.85871273 -1.0889953 0.45671052 1.5594765 -3.7073777 -0.46771336 -0.9014333 3.877394 -2.3794372 0.5098072 2.76976 2.241648 0.023508966 1.9790533 1.658892 -0.40379697 1.3408048 -2.6606586 -2.4905326 -2.0776844 -0.022762023 -0.91748416 0.25087976 0.16427487 0.504949 -1.1953394 0.21704799 0.07287474 1.8813827 -1.3317614 1.5613655 1.3968136 2.008397 0.07410523 -0.7890694 -0.9582315 -1.3305289 -1.5708592 2.7018666 4.4450493 3.0047493 1.501734 -1.5838283 0.25770643 -0.5030237 -0.64749813 -0.68793875 0.20875566 -0.5402133 3.6666522 -1.2772621 -0.64352864 -2.4629493 -0.037946686 0.929555 0.42992783 1.607194 -0.5602072 1.7165446 -3.4881272 0.39798647 -0.074602425 -3.0798223 -3.4785447 -0.9380211 2.3295166 0.52191955 -0.44962823 -2.0068402 1.110661 -0.11015089 -1.6107969 -2.0090213 -1.0531293 -1.6526604 2.6163917 -1.9932735 2.330682 0.30714273 -0.6638264 2.1044006 1.1209452 -1.0202178 -2.2711596 -1.580133 2.8079576 -2.562228 1.5453603 1.4819915 -0.11917969 0.6956519 1.3462262 0.03910809 -3.9153855 0.6145753 3.2754035 2.1710947 -0.041318476 -0.9199971 1.9795016 2.7688234 -0.48463228 -0.5988859 -1.3438053 0.65375084 4.231365 -4.3740964 -1.1325233 1.372855 -3.23492 0.30376285 3.2107568 -1.6696402 -5.4775743 0.8220905 -0.39758044 0.40436608 2.5971606 0.045686692 -1.5596802 -3.5544238 -0.0074128434 -0.77527195 -2.2397556 -1.1905074 2.2346096 -1.7127749 4.8781004 2.4328518 -1.4182236 -1.618412 -0.8959976 0.22379053 3.6782818 -1.1384796 1.3681998 -2.0840597 2.0453794 -0.33459815 -1.8047677 0.94999844 2.7568629 0.47892517 -2.8619921 -1.1654222 2.172006 0.24112608 -3.4663596 1.2866321 -1.1624829 0.7264547 3.4053037 -0.10812398 -0.52705204 -0.8864191 -3.1156225 -1.2875763 0.9892621 -2.1013122 -0.9038112 -1.058976 1.2947779 -4.2210755 1.4658475 0.7967572 -0.0780253 -0.023258716 -1.0375062 -1.268779 2.7343957 0.70280343 -1.6266985 3.581362 1.0181502 0.73845613 1.7491946 -0.010729432 -1.1023691 1.2432524 -1.0076213 -1.4947026 1.5638828 -4.113757 -3.1576142 -1.112292 -2.365185 -0.39659873 2.941126 -2.6968741 0.4652057 -2.438675 2.6400523 4.7740564 1.1491426 -0.8310821 -1.7882206 0.17005119 -0.9558979 0.93314946 -0.10655393 0.346201 0.24588591 -2.6659908 -0.9715171 1.1510924 -1.0238373 -1.3118774 1.9110725 0.4419099 -2.283925 0.698835 -0.121555805 3.118516 1.2203586 -0.7976133 -2.023829 -0.92821753 1.4684248 -0.7682736 0.36906853 -2.9930408 -0.09401358 -0.45905632 -2.3009472 2.4191804 -3.956523 -0.71187305 -0.7603238 0.025942296 -0.38207012 2.200768 1.2238798 -1.5256956 0.13093367 3.7135832 4.0137453 -3.2044597 1.6939114 3.1410134 -0.23596205 -0.12676471 -3.8660653 -3.215215 -2.0235927 3.0949686 1.312801 -0.8668294 1.8407102 -0.10198569 2.3282485 -0.1875779 0.39033997 1.3394367 2.0748124 -2.4701042 1.1133169 -1.6446197 1.0929936 0.7624185 -0.3460809 1.0604478	4-chloro-m-cresol is a hydroxytoluene that is 3-methylphenol which is substituted by a chlorine at position 4. A ryanodine receptor agonist. It has a role as a ryanodine receptor agonist, an antimicrobial agent and a disinfectant. It is a hydroxytoluene and a member of monochlorobenzenes.
6438151	0.510767 15.195567 -5.6729403 -3.665527 -10.933354 -21.29122 -12.980048 -2.7079616 6.7124734 13.887021 7.148667 -10.580332 -5.7764482 28.100708 8.594612 -0.39447364 13.748702 -6.839827 -37.62039 19.501368 -11.591726 -25.79285 -14.473439 -4.855442 -16.338121 4.8961535 0.3259883 24.245367 0.38626978 -14.782499 6.359255 -8.853836 -2.5077586 17.010952 28.833143 2.336925 -5.122172 14.078106 -7.1204734 -2.1624808 -10.195268 11.896359 6.298505 -7.6640687 -2.3645816 -14.104201 1.724776 -1.1620263 1.8531584 22.477087 17.066515 -11.20427 14.754042 -0.395954 13.966574 5.5212636 -5.6314297 6.8845096 -8.072723 -2.3386319 7.0708604 -12.961233 -3.9353943 22.851488 -7.0029774 -4.3425317 8.311787 15.22858 1.3026638 -10.254957 -1.8989679 8.870842 -20.455246 0.73835427 3.651124 -7.6352215 -21.806004 22.517181 7.118849 16.967415 -14.218601 -3.6802137 3.4107122 12.980546 7.2885866 -13.001805 8.375802 -9.365304 25.57583 -10.945364 -4.865446 1.2198535 2.7335725 2.7669315 -6.4870663 7.6352105 4.47082 6.1722965 -0.6015982 -8.778367 10.427393 -15.73397 -18.228432 -2.283897 15.682752 6.1854606 -1.9053189 -10.767998 -4.895859 8.7803545 -10.567053 -0.6421137 -5.7014866 -4.9366307 20.676323 -9.9772005 -0.19131218 7.061381 14.342434 8.667452 9.451941 3.9768615 -9.797681 -1.9980806 13.812015 -33.107033 28.28786 11.145532 -16.012865 14.51498 12.009658 5.8041024 -24.497488 16.971478 29.611193 5.4043045 6.06722 4.253607 19.165277 22.864986 -6.736521 -2.2684171 -8.252343 4.1852074 20.41883 -15.43909 -9.6635685 16.634708 -16.928106 0.9740285 3.8200588 -0.3516123 -26.956764 9.036346 1.0899878 0.9408708 20.443506 13.136857 17.826378 -14.58755 -22.693771 4.1160913 -8.45711 -5.426887 5.408499 -2.7912502 31.35152 16.34397 -20.323715 -3.0225425 6.885328 20.186138 6.9078345 3.7717857 -5.6999865 -3.3945844 11.949131 20.077454 -2.5784953 -1.4867268 -6.18787 4.49284 -18.13675 -4.2113276 4.844466 -9.574976 -12.237407 1.2569171 7.3613515 5.192411 9.547069 10.95815 3.515696 1.3208643 6.0095515 2.8784819 9.769813 -1.8922685 6.649243 8.616742 4.1809745 -4.388356 6.8073573 19.398687 7.3882055 3.160433 2.2186635 -6.8180466 7.149671 8.589643 6.451744 -0.9173869 -3.7535694 -9.277398 -3.9958575 9.159994 0.7852842 1.6299373 1.5263927 -8.82094 1.0083238 -10.347521 -2.164702 10.054267 -14.0985365 -11.428194 -10.4715605 1.9466664 1.0483576 3.759651 9.289176 8.931842 8.76857 -6.2263474 3.4336722 -0.3156418 10.546211 -2.155073 -13.906035 -16.131536 -8.827602 -2.4977622 -5.305472 -0.09928089 5.2344813 -3.1207335 0.4051516 -4.9233375 -7.49404 -13.476394 8.157645 6.4126773 -4.862418 10.806492 9.176157 8.172933 7.2269435 -13.215802 -4.262305 4.680398 -12.56729 -2.6428664 -11.12612 -4.5174785 -5.3923597 -1.1826185 7.8119445 -0.4888881 8.500281 2.0307276 0.8617799 -7.2275467 -3.1646626 2.0092878 14.23019 1.2467301 3.7208383 0.13348949 6.475968 -0.587419 -15.342095 -3.6284912 -2.8184862 14.17269 11.557376 -12.58281 -12.572307 -2.1321661 13.903312 6.4967012 0.09539383 -7.8099375 27.59561 -8.034246 -3.34453 -25.47645 1.1692181 -6.7085905 0.20213024 13.694311	Concanamycin A is a concanamycin in which the lactone ring contains 4 double bonds and is substituted by 4 methyl groups, 2 hydroxy groups, 2 methoxy groups and an ethyl group. It has a role as an antifungal agent, a metabolite and an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is a concanamycin and a carbamate ester.
167852	2.6471488 5.7687893 -3.7070444 -0.13884383 -3.611974 -3.8747623 -4.5481043 -0.24250086 2.460254 5.293957 3.7934859 -3.0453541 -1.4043639 10.509456 0.16294818 0.29637322 9.060693 -0.84212 -8.016731 4.052656 -2.807956 -6.849592 -7.0439215 0.5608072 -4.994361 -0.3655817 0.24456596 8.496536 1.1242085 -3.0074186 1.683176 -1.2073575 -0.78844976 4.1414557 7.96747 -0.9141841 -0.46603492 3.020183 -3.5580437 -1.8810161 -3.5567138 2.3639908 7.364879 -1.9931716 -1.11177 -5.7100163 1.1772964 -1.8793361 -0.89915085 3.4410725 5.639631 -2.7833285 4.277109 0.46638107 1.7403336 4.492036 -1.4042895 2.9628294 -1.2233084 1.2906334 3.6890435 -1.3891468 -4.3718567 7.107821 -1.9752924 -0.29683787 3.602114 5.0734787 1.8947058 -2.0784101 -1.6699195 1.0319694 -2.6006453 -0.50431347 4.1430764 -3.4060755 -3.3895254 7.310973 4.4696584 4.9826055 -3.9294078 -1.6211901 1.4933689 5.803264 1.3150468 -4.442724 2.5825496 -4.0620465 8.368726 -4.5488667 1.1285975 0.6562955 -2.6604476 1.683317 -4.790603 2.3121653 0.5452433 0.50362796 -2.1358383 -2.385735 1.8669225 -6.988662 -6.8159933 0.07934665 5.131836 3.4858172 -3.6944864 -4.969185 -3.2920475 3.8489885 -5.0246406 0.71722233 3.343075 -0.8596385 5.467425 -4.353904 -0.80110824 -1.8296825 5.5750337 4.047576 0.9391098 1.550889 -3.62746 -3.0690503 6.1488647 -7.428701 7.280801 1.2989765 -2.9902508 5.6654654 2.3085976 0.9844223 -7.828438 2.493651 9.322092 1.7581491 4.3070183 3.1654894 4.4725466 6.962445 -2.0727913 -1.8000281 -0.053155437 4.1229696 1.926862 -0.29297557 -4.3545036 4.680441 -4.843921 -1.3980544 -0.81547666 -0.99375623 -7.1457458 2.1427426 2.7749119 -3.163064 5.236772 2.2791104 2.0102665 -4.0755134 -4.342041 2.1206021 -4.8572464 -2.1164687 -5.208951 -1.1652526 7.757521 2.9812706 -5.0383267 -3.551965 -1.3097531 2.3977468 2.2274792 0.006785888 -2.0585792 -2.7658122 0.33906874 4.5854053 0.9478569 4.9061146 -1.808923 3.3458488 -4.9032207 -1.2328776 2.001696 -2.2537262 -3.6887913 0.89692914 3.6007977 0.26404762 4.8110247 3.3429346 2.7289734 -1.9556732 0.20500821 1.4099623 4.8702188 -0.63285655 2.011767 3.4308636 1.8876058 -2.4761972 2.6785822 5.806811 2.9327362 2.4639423 1.6503929 -3.1028929 2.2680697 2.6014948 1.9866793 0.18972959 -1.4829943 -4.433002 1.0059435 2.0906086 1.6759653 -3.1958857 -1.1267844 0.19939071 2.325562 -5.003231 -2.0951803 1.5697695 -2.7312462 -4.6711283 -1.8975245 -1.508882 -0.31997243 1.9536107 0.8479754 -0.31674308 5.6070604 -0.76142085 0.2540026 1.7851561 2.8690467 0.012405992 -1.1177413 -6.0474715 -3.3511446 -4.127369 -5.1998343 0.49759093 -2.3236876 -2.0497441 1.8949976 2.2509017 -1.5639045 -5.205029 4.352198 3.107559 -2.6399343 2.5386202 0.879576 4.2279925 5.502853 -3.787103 -0.1352314 0.4597171 -5.0706844 0.39510828 -3.6702006 -1.2598789 -6.8772264 -3.1824818 1.3217975 -1.6986941 3.495098 0.69773096 -0.96044993 -1.4431086 -1.8699495 4.822621 4.047021 -1.5168188 0.53371656 0.857671 -1.5467329 -4.3735933 -9.800461 -3.6370554 -0.9340057 3.5926263 0.20560451 -5.703634 -8.770751 -1.1072388 7.0887322 2.1961966 -0.65253115 -2.499884 9.567852 1.465981 -1.1116055 -7.55056 3.725528 -3.9768806 -1.4520603 5.279656	Confertin is a pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent, a plant metabolite and a metabolite. It is a pseudoguaianolide, a gamma-lactone, a cyclic ketone and an organic heterotricyclic compound.
735846	-2.4126232 2.0313497 0.5600209 -1.9769361 -1.6503893 -6.4972115 -5.7166786 -3.2683132 -1.5185261 1.6300917 10.750951 -7.4503484 2.4173903 10.30196 5.3072677 -0.5441576 3.7629664 -0.3191315 -9.648285 7.568283 -0.21366727 -2.0907443 2.3500721 -4.9249415 -3.7349086 -1.4790182 0.10586169 9.186927 -1.400952 -2.1433446 2.794239 -1.8691927 2.0363698 4.630668 3.1225314 3.6166968 0.13215348 2.6855748 2.3527188 -1.139611 0.635085 4.0384026 -2.7019784 -5.8779325 3.999477 -6.0714645 3.6131685 -5.4285517 2.743364 2.871105 5.275894 -2.818511 1.2203556 2.9738264 0.68373364 1.422569 -2.4612765 -1.0166245 -2.2921238 -2.6394923 -3.6204638 -0.94168997 -3.480186 5.7407446 0.21391377 -3.1015067 1.4782339 -0.18737361 2.914956 0.7340372 2.1064715 0.16652489 -2.5652678 1.6551154 -2.503577 -2.0541844 -8.6849985 9.396577 5.2143455 7.7365026 -1.982107 -3.7470505 -1.6643369 1.2786735 2.6632109 -1.6789097 -6.054289 -4.3014264 8.815878 -2.0191252 -3.024085 -2.0391676 3.2500412 1.0987003 2.7028441 1.0428187 3.0539513 -0.35043132 -0.41295278 -0.7669077 1.7454499 -5.8212905 -3.9442613 -2.7063031 -0.32104838 4.1871486 0.87086946 -8.863989 2.3107913 2.6287978 -1.9470326 -2.1812017 -6.4735003 -1.7416061 4.9564757 -0.698886 0.4451368 2.4066522 0.9166134 1.6217017 5.281391 -0.9786066 0.19055569 -0.36675477 5.675727 -8.879425 6.1613917 2.8839958 -4.7443933 2.4250934 1.7591825 -0.4787528 -7.6053543 2.7484124 5.7682343 3.3857236 -0.041194826 -0.7890014 4.0764647 6.166604 -3.2738574 0.1466425 -3.5450573 0.27995816 6.6979647 -8.422361 -2.514809 1.1231517 -2.3164155 2.0490139 2.9906209 -0.7638446 -8.784801 3.6736677 -0.6068672 3.7640846 2.719041 0.45249265 4.848286 -5.918142 -6.7243056 0.7787514 -0.16095528 -1.6600835 8.258519 -2.536975 6.2244987 7.749575 -4.096582 -0.95174676 3.1661584 4.6021605 2.3829284 0.80689806 2.1048634 -1.2625916 4.3807106 3.6377823 -3.732743 -0.8086881 3.1851354 -0.4465521 -4.6626463 -2.801129 3.1673777 -2.8679013 -6.436516 2.3506098 0.15949321 1.5310683 0.78092563 -0.8179235 3.2579892 -1.3275044 -0.48641637 0.9805296 4.834107 -3.487846 2.0912378 0.3878801 1.9478453 -0.31198198 2.6634653 2.768028 0.10747571 -0.8611102 -1.1746438 -0.39982277 3.1466134 1.9939114 -2.7115598 2.4554646 1.2749374 -2.7973328 3.3673716 0.62385577 -0.64651906 2.759339 1.0951185 -0.18697916 3.9925134 -2.3928418 -5.134129 1.4271905 -4.693642 -0.37400037 4.1134086 0.2994521 -0.2761579 -1.7866644 3.630894 8.316278 -1.0607941 -3.9248767 -0.78767264 0.49238357 -1.8259926 -0.83298147 -2.8471591 -1.5586509 -0.27433357 -0.9462477 -0.121850066 -1.6118617 0.42489776 0.26264495 0.8141096 -0.48498818 -2.2727375 0.6031671 -1.2362676 2.8760324 4.1614885 -0.80193347 -1.6813271 -1.0734835 0.40316767 -3.0119936 0.7602133 -3.3905375 -1.6165739 -5.0272555 -4.2380686 1.7964964 -2.942724 1.3396837 -0.7404392 1.127663 -0.17644237 1.638216 0.55833435 -4.916052 2.123346 5.415078 4.5301194 -1.4390793 3.0797713 4.0412545 3.6051095 -0.7070163 -9.047558 -1.4940203 -7.1457877 5.475775 4.8823004 -1.5364745 5.5556498 -0.32292446 3.086972 -0.27296013 1.4027078 1.2435197 5.480094 -3.0395663 1.7290319 -3.1163425 -1.616246 -0.9214792 1.8093088 6.5368133	Methyl-3,4,5-trimethoxy cinnamate is an alkyl cinnamate obtained by the formal condensation of the carboxy group of 3,4,5-trimethoxycinnamic acid with methanol. It is a member of methoxybenzenes and an alkyl cinnamate.
8606	1.2949942 4.379758 -3.050538 1.2699836 -3.5390182 -1.970145 -4.115316 -0.760386 -0.53564125 3.92779 3.796053 -1.6943806 1.100352 4.449187 1.5130134 1.3919013 3.9731457 0.87357265 -6.042069 4.959361 -5.367424 -4.14994 -4.567918 -2.7967591 -4.0740323 1.6161728 -0.030662984 6.601061 0.7986365 -4.3041153 -2.8212886 -1.7843153 4.0417933 6.740518 4.510938 0.3712865 2.3355823 0.517795 -1.3395665 0.6430886 -3.7111788 -0.7024449 6.7060947 -0.59783155 -1.281252 -2.6648352 4.209491 -4.6493063 -3.8103888 -0.6605017 6.2223067 -1.0327449 5.383747 -0.2534502 3.2811372 4.9899597 -2.1142542 -0.49884638 -2.3058984 -0.3136081 3.1706772 -0.892243 -1.3867903 6.1097937 -1.9236071 0.47451717 1.5090479 2.9738991 -0.18284768 0.905385 -0.9729458 5.421936 -1.4590266 -0.9390694 0.73705786 -1.4067076 -0.06229882 3.0506532 4.0090513 2.7598329 -0.45940632 -2.097281 3.0164676 2.867614 0.06351161 -3.9366462 2.9405181 -0.24058619 7.1839247 -2.6447618 0.061368104 -2.2220242 0.70746243 3.1476326 -4.7566056 3.324198 0.53069997 0.03414926 -3.052294 -0.3240585 3.0607076 -1.5944922 -4.406406 0.111734994 3.9420762 -0.9356756 -0.30048102 -0.8250967 -2.2462611 5.814207 -2.367299 -2.9858954 -1.6175277 -1.6875603 1.1460998 -1.1692345 0.7981858 0.2504927 2.7422132 1.9829795 0.059276283 -4.4385056 -4.0884485 -1.2494049 2.7494707 -4.1821227 6.6642776 1.8236363 -0.645596 4.072413 3.7024345 -1.6402143 -6.7128615 4.485138 6.700142 1.9836209 3.5328166 0.7827429 1.7749637 2.3736408 1.6443641 0.9828949 2.0278928 2.5115824 4.915905 -2.4182022 -3.0525773 5.179189 -2.8090434 -0.3793803 1.6436154 -2.6174479 -4.291893 0.36070108 0.4329458 -0.21707036 4.921138 0.94298935 -1.2714896 -2.0280302 -1.7296432 0.54261076 -7.467619 -0.4181395 -2.630768 -4.92705 8.7786255 3.9366994 -5.243206 -2.7181926 -1.8903553 0.68767095 4.723539 -1.4646951 2.2560382 -4.077764 1.7386918 0.16985115 -0.19319895 4.0253763 0.546052 2.0751038 -2.739818 -3.7291765 2.43912 -0.9880749 -4.3034573 3.0947032 -0.013144594 -1.6974689 5.5530295 2.4543576 1.9207501 -1.2851591 -0.9507047 2.1450794 2.855047 -2.6399841 0.31168473 1.7623456 1.7808753 -6.214857 3.3342829 2.5631297 2.276798 2.1342432 -0.065516695 -3.856858 1.1389679 1.2191935 0.9210435 3.4332702 3.0388744 1.2820897 3.2955413 1.951551 -2.1762404 1.3056426 -1.590673 0.38906938 5.557482 -7.732152 -0.92435384 -1.2923946 -3.0867968 -4.3244276 -0.03571879 -6.7947035 1.3010206 -0.6937053 2.8831203 3.352497 5.0266356 0.07178208 0.4207667 1.6271253 0.6572823 1.1242526 -0.2201281 -0.24334471 -1.2388412 -6.1504793 -2.9303546 1.340498 -3.888541 -1.3194369 2.884088 0.82337385 -5.3429074 -4.2769666 2.85059 4.8123617 3.0441253 1.729829 -2.1501026 1.9848487 3.8298907 -3.1275828 0.8482035 -0.7118553 -3.1590943 1.4153131 -4.4465184 -1.5837414 -4.4200225 -4.007512 2.147658 -0.88070285 2.9223783 2.0208814 0.9820498 -1.9642822 -0.5160097 4.5648766 6.2644677 -5.761838 0.87122047 2.0777206 -3.2361844 -2.8530023 -5.925512 -3.504469 -4.517572 2.8044465 2.106844 -2.1193733 -3.769456 0.41591376 1.1881725 2.168736 0.10602488 0.7523976 4.514204 -2.339396 2.8020127 -2.2268054 3.110962 2.8791537 -0.2893505 0.8020058	Captan is a dicarboximide that is 3a,4,7,7a-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethyl group. A non-systemic fungicide introduced in the 1950s, it is widely used for the control of fungal diseases in fruits, vegetables, and ornamental crops. It has a role as an antifungal agrochemical. It is a member of isoindoles, an organochlorine compound, an organosulfur compound and a phthalimide fungicide.
6474310	3.1471267 8.73696 -0.32297558 -7.6024036 -3.1566038 -16.417362 -5.1524534 3.0627956 -0.17303553 6.2256093 15.188212 -10.060924 4.7801776 10.244473 8.460733 0.54583204 10.117756 -0.68726707 -18.972607 11.406398 -4.5600586 -13.503983 -2.6467383 -9.97994 -3.678383 -1.4032707 6.453231 15.7586355 -4.0069475 -6.203324 -0.36202228 -3.7388043 2.601464 7.4788685 9.732424 3.9885361 2.8512175 7.7678814 1.9398687 0.68698573 -6.2829075 6.9557323 3.5241938 -7.300996 0.39530563 -1.203455 6.3173566 -2.425201 -2.309609 9.567535 11.495085 -1.0499856 0.62229145 3.3527837 1.2437557 3.3523197 -9.958306 3.7922983 -1.5993384 -0.8084206 0.27756643 -2.751904 -2.589369 9.078886 -6.03093 0.82212055 3.352931 1.623127 1.8434803 -1.5964692 5.045017 0.5127283 -7.9545746 2.1484637 -3.4177303 -6.289667 -15.074895 15.292284 9.981989 12.769599 -2.9966695 -7.921516 -1.260869 3.2477624 2.1154466 -6.236645 -4.433862 -3.9159706 13.010441 -5.225466 0.08845204 -6.8301907 0.18896978 4.2659807 0.03659381 0.48058677 5.9994497 -2.7071278 -11.678714 -2.4424906 5.9175596 -8.713014 -12.357782 -3.1642928 5.6721873 4.4213734 -3.4404764 -9.390147 2.0895965 1.7112134 -5.72045 -1.2544658 -3.4518275 -2.952729 13.429969 -5.976521 0.5810772 4.8770723 4.9944615 9.984564 5.937382 -1.2849336 -6.81882 -5.276941 11.314504 -14.063473 9.417818 10.527505 -8.295226 5.349546 1.8819631 1.1013466 -17.003645 2.6476574 16.315283 7.3074117 -0.6661241 -7.743593 11.868729 12.186542 -1.997654 1.2637062 -1.1532321 4.5099173 15.967346 -16.118013 -7.034838 6.3396063 -6.3145995 1.8401567 7.012624 -0.9285826 -16.824137 4.229124 0.0037273616 5.8166714 9.201625 5.665877 6.659049 -9.824086 -10.910878 0.8890988 -0.9636146 -2.8255284 7.442251 -3.9150581 20.575361 10.274482 -9.465386 -6.0576243 1.2371374 8.800884 8.27745 0.84654284 -0.18419267 0.5957675 10.172069 4.902991 -6.4222436 3.5569344 4.1810846 -5.2546844 -17.227085 -2.6835003 4.1313562 -2.922225 -9.067801 -0.45403114 -1.632514 0.679686 10.470786 3.7173305 5.0732822 -0.24025282 -2.9450169 5.044791 13.43813 -2.2650378 1.5524442 1.2410928 0.8731429 -6.570442 5.4285154 7.5226316 1.2124692 -1.8059416 3.330698 -4.0350566 9.840286 4.844031 0.45946947 4.994544 0.20016234 -4.7354593 6.217592 1.058562 -2.4890134 -1.4038827 2.5363219 -3.2823486 2.862705 -2.874183 -11.265944 3.5988193 -9.356389 -1.5254819 0.3737861 4.031913 2.5907476 -0.5694843 8.336882 12.191066 2.4427502 -3.2926688 -5.7071986 -0.3714404 -0.93979704 -0.8090577 -7.356357 -8.695395 -0.71101284 -4.3549423 -3.9537544 0.52323097 3.0042682 -2.154171 -3.0722404 -0.8494492 -5.3056006 1.346876 5.0358686 8.292778 -1.1885211 2.8142629 -2.7486455 1.2875208 3.5121274 -9.379706 0.92062336 -4.292536 -2.9797254 -9.357141 -7.683794 -0.53743696 -8.56633 0.64579684 5.737397 1.8738925 4.7089763 1.0633036 3.0708148 -3.1103518 -0.02747589 12.974445 7.729095 0.15669602 2.4781344 5.597109 3.3283024 -0.42849326 -12.7246685 -4.801815 -4.950809 6.8661823 5.1291633 -7.7098675 3.6801684 -2.9558535 7.6194205 4.271221 3.311895 -3.7167945 11.451584 0.7253057 0.44846392 -11.196831 3.8763518 -5.001843 7.4265194 7.045892	3,5-di-O-caffeoyl quinic acid is a carboxylic ester that is the diester obtained by the condensation of the hydroxy groups at positions 3 and 5 of (-)-quinic acid with the carboxy group of trans-caffeic acid. Isolated from Brazilian propolis and Suaeda glauca, it exhibits hepatoprotective and cytotoxic activities. It has a role as a metabolite, a hepatoprotective agent and an antineoplastic agent. It is a cyclitol carboxylic acid and a carboxylic ester. It derives from a (-)-quinic acid and a trans-caffeic acid.
86583450	4.7213864 7.7569194 2.5153403 -8.5775385 -1.2173908 -7.374581 -5.8562694 4.413338 -11.087924 8.219046 13.339987 -9.840083 4.852365 -1.019537 -0.26091978 -4.965871 1.902349 8.036718 -13.272969 1.0663486 -4.4418936 -3.9421444 0.26513687 -15.020758 -5.723911 9.03933 2.611504 13.29771 -6.9697204 -7.28605 0.24604103 -8.185892 -3.752726 5.771623 14.735022 9.186777 -3.0183446 14.412134 -2.1135087 10.034797 0.739384 -14.025169 -1.9199272 -1.8712825 -11.434699 3.2426724 -1.7775906 3.067643 -3.7075763 6.695295 11.36114 7.0944557 9.370715 8.225067 4.910364 -8.701337 0.08647042 0.118585326 0.9264071 -4.6218157 -0.892248 -13.300951 -0.44547302 16.133968 6.2591195 2.0626428 1.5186177 -1.4530756 5.209657 -10.141539 3.9883063 -2.9311829 -5.862083 4.071457 -2.930571 3.6075642 -2.5899723 9.31536 4.2889843 2.603104 -7.5252647 -0.614665 2.9477258 12.075895 3.002089 -1.7851194 0.5837437 2.0595517 14.358054 -9.251958 3.357998 5.658158 9.328386 -3.719931 -2.0534976 -0.9666705 -0.34809753 0.3873754 3.2403102 7.8097157 6.6974254 3.9499063 -7.46015 -2.2746918 -10.938846 7.3922334 -0.1213486 2.4078526 6.157308 10.394815 -6.603331 3.724854 -13.066902 -4.396418 0.47208968 0.97560537 -6.957067 8.085011 9.742742 12.811517 18.445572 2.3694148 -0.5908533 0.1495367 9.31536 -22.728441 10.843484 17.715239 -3.903252 11.073475 15.024898 -10.233591 -5.909771 3.9141302 10.367021 -4.935471 5.49368 0.70690405 16.245241 2.050778 -6.0492 0.9150279 3.2872233 7.0944023 12.939553 -20.135618 -5.15312 13.117278 -9.7296915 -0.39012033 0.006929172 -1.730031 -11.991074 2.9264734 -4.0995965 3.279748 3.3888335 11.600567 18.110735 -2.026647 -13.639308 6.8795667 -3.3774984 -8.645546 11.914833 1.2330397 4.3004704 12.961774 -5.2118917 8.744426 1.6604261 11.178605 -1.6720266 3.259726 -1.1558044 1.2684858 16.46823 5.1855254 -12.3820305 -12.55426 1.842532 3.3227832 -6.408467 0.9155725 9.81349 3.7649431 -4.676712 -1.2312468 7.3539696 11.125168 2.9162273 16.302338 -1.2430604 -2.1838548 1.3099246 6.2067976 5.2572985 7.189321 7.3551574 2.6011155 -4.07044 1.6318716 3.9363675 1.0649667 4.2761216 -8.890867 1.2616674 -3.8175435 3.1549716 -1.5679033 -5.4594784 1.3336769 8.600574 -12.19565 3.669048 -4.1478806 -3.3750157 -7.331398 9.084236 -6.046613 -5.2740154 11.488201 -7.7120814 5.194797 -23.523823 5.2073655 -9.384806 -2.1288142 -7.8260508 9.0618 4.1505165 3.088791 -3.559666 -6.3857756 3.49885 -0.6236075 14.120659 -2.792849 -8.588984 -4.305676 -2.4364088 -2.9762933 3.1563935 -3.2267475 2.2688417 6.234994 -0.84535897 -0.5090525 -6.0612717 14.91378 10.657547 1.1531311 -1.7417011 4.415267 3.6000865 -6.3603535 11.452544 -7.149376 -10.419011 -6.426202 4.9364023 -6.6802335 -3.5143452 -5.6714144 4.453449 2.3678918 6.385706 -6.7930465 12.06303 -3.9682798 -6.6730967 -3.786733 -0.073703095 4.094211 -0.8659211 16.119814 -1.8626398 -0.59509623 9.976927 -6.9184976 -8.956329 4.348685 -6.0907116 0.42587882 11.400172 9.042893 1.9338844 -4.6317883 8.9339905 9.833343 8.770514 3.1536958 7.325035 -1.7897693 4.9507723 -4.8401284 4.932052 0.5193297 3.4468133 3.4886103	(13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoate is a hydroxy fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a hydroxy polyunsaturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoic acid.
70697771	2.4801493 12.132764 -2.5634441 -8.460097 -3.9268713 -12.277314 -6.435347 3.8704767 -3.844855 5.0835705 7.728464 -10.914343 1.1984103 7.490247 1.0134935 -3.7025144 3.745255 1.7606423 -20.526844 7.034794 -8.22193 -12.816609 -5.42938 -14.175839 -8.735718 6.2282724 3.3572729 14.87413 -4.339542 -10.004369 3.5251803 -6.795242 0.9731349 12.072284 16.331343 7.882325 -4.4384546 10.946211 -4.3863 4.9631515 -4.532487 -3.0452762 -1.1425494 -4.320968 -8.961312 -0.84162426 2.2365685 2.15483 -2.7648613 11.29358 12.143298 0.046627194 8.570433 8.195655 5.7808013 -3.24993 2.5574775 1.9800758 -2.6109076 -5.801728 -1.1495047 -10.915689 3.161735 15.462406 -2.8784993 1.6451039 5.9699354 4.485069 1.454473 -6.1362257 2.4047391 7.122106 -12.144863 -0.6904659 -4.2117515 -2.9561155 -13.288669 11.753077 7.5051403 7.3690534 -9.745467 -7.254669 0.181086 10.342645 4.470311 -3.2949398 3.7708101 1.5975602 18.185019 -8.150695 -2.610312 -0.8991986 2.854979 3.5410268 -3.2467344 4.771265 3.8285055 -0.34201574 -0.8432882 2.1634145 8.864277 -5.0338125 -11.857 -5.852071 3.046021 1.9063202 -2.6721747 0.3974504 0.8239322 10.820498 -8.433677 -2.3238251 -12.76692 -3.764452 8.474104 -4.6046 -2.7719781 8.448029 7.429436 14.653919 12.928477 -0.12070796 -8.659616 -1.3549798 10.985273 -21.831675 19.241463 14.744942 -5.821499 10.29731 12.057084 -3.4546518 -14.568297 10.233245 18.453297 -2.0777 4.158836 -0.5749966 19.054142 9.420468 -5.0257235 -1.2619584 0.38639826 9.4821 16.555302 -17.822094 -5.84157 14.434345 -12.795998 -0.028916515 3.605741 -0.033140033 -17.047098 5.0724306 -1.5965416 -2.125395 13.098068 9.986158 16.736395 -11.970876 -15.263249 3.4853346 -10.102222 -9.095519 8.272 -4.0312457 17.940914 12.710179 -7.27322 1.9878004 1.4237396 12.906704 5.019704 -1.0662501 -3.0197608 -2.5076325 16.006842 11.671142 -11.173622 -7.846677 -0.013849422 -0.73238397 -11.891396 1.424149 9.355757 -0.6996813 -3.1515985 1.4252845 3.6713877 4.1987934 10.995494 11.558227 2.4604514 -1.9412682 -0.26568323 1.9964327 7.3176694 4.5211244 2.6820102 -0.122068845 -0.46626425 -3.0189176 6.778713 9.230412 3.456895 -3.1080413 2.0887868 -3.1924372 3.3180523 2.2618203 3.2148309 1.9308094 5.0277357 -3.7853367 5.15459 5.6609635 -3.8757823 -1.2029259 4.3495307 -3.9205153 1.3189828 0.07083303 -8.7291155 4.441475 -18.203003 -0.37774372 -3.2110271 0.049761504 -5.672192 2.8359103 2.4448535 5.1230097 -3.0503917 -4.420852 3.0185614 -1.2922174 8.018493 0.088361755 -7.947796 -4.813015 -0.045733243 -5.8943276 -1.8699726 -3.8404179 7.2145095 2.5501332 2.392614 -2.427208 -6.00498 5.3820224 11.335909 4.2906795 -0.667135 6.316044 0.07322331 -0.67436266 10.612936 -9.035304 -5.2993937 -5.166955 -1.0655965 -9.729802 -5.331641 -0.5571476 0.3697562 2.0465117 5.505904 0.27801472 10.282655 -2.4271884 -1.5970577 -2.8937435 0.9452651 5.0196314 10.064693 9.843302 -0.24993162 -0.76793146 4.4989634 -1.220114 -10.332456 1.1898624 -2.977777 4.6023836 11.458326 -1.1411828 -2.962707 -1.297652 11.232582 4.499851 9.111286 -2.6603317 15.264527 -5.9903226 1.7617792 -16.19023 1.8986089 -0.3479628 5.4034266 5.6819386	Thiomarinol D is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound.
70697871	6.0425825 13.558631 0.5807757 -6.221127 -8.169044 -27.728289 -6.798672 -1.4726533 15.740582 14.649171 7.1300473 -11.98678 -11.670107 20.187471 7.4504147 0.45338562 16.97164 -12.2161 -36.207893 18.258076 -14.098409 -26.907171 -22.705647 -6.718025 -22.007795 3.000245 2.2381637 26.517471 0.7064166 -11.875612 6.2562356 -1.8700389 0.40023166 16.502056 32.37935 -1.0592926 -7.9092565 16.592402 -7.995281 0.37766975 -19.905848 7.9145665 11.25824 -1.1267701 -4.6467175 -5.0750947 3.8282938 4.615114 -5.222166 29.478945 15.658035 -11.809905 16.4133 -0.067069456 18.66601 8.907988 -3.259261 17.51792 -7.3151226 -2.2810824 10.493766 -18.27114 -2.8569458 23.976826 -11.390975 -4.964783 9.350002 9.134963 3.1020396 -12.857703 -6.2128806 10.418359 -17.754206 4.491254 5.9793997 -12.920852 -23.253109 24.041523 5.0928826 10.200709 -14.929189 -8.972441 -5.282045 13.093151 7.521971 -13.015805 13.039182 -1.9498414 24.985271 -10.887618 2.1953807 -3.343716 -4.61167 4.8606353 -7.5590477 2.6092832 6.9682226 3.6374297 -4.7396703 -6.825081 11.158974 -12.175927 -22.424505 -1.7914622 17.332867 9.367728 -11.064376 -10.229302 -5.4972553 14.626579 -16.890827 6.0628805 7.77393 -1.6121085 25.288553 -15.416504 -5.320696 7.1774592 17.437866 16.229979 13.114354 8.066754 -15.65931 -6.827127 14.4824705 -36.558968 27.982733 16.731014 -19.011139 16.144606 5.1976933 4.1461596 -25.091099 19.071823 31.16241 8.514097 11.366889 0.97975993 25.8688 22.51356 -15.043019 0.58522886 2.1567655 8.861089 22.82431 -18.040058 -14.603899 22.034578 -18.693079 2.882607 4.46252 1.9337772 -16.533215 5.706618 5.303549 5.055073 25.49257 16.918394 27.858627 -9.527075 -28.944822 2.4096625 -14.876204 -7.2225947 -7.870735 -4.5053124 39.683804 12.249541 -19.824736 -4.058674 9.476829 19.531954 7.8224883 0.3629234 -7.0647974 -3.087408 14.099969 23.33285 -9.70988 -2.5496294 -13.477855 8.254792 -21.47736 0.7551113 8.343439 -2.5013878 1.3940948 -7.480397 5.384296 3.551584 14.501335 15.568182 8.14487 0.10460639 5.1852374 8.347432 11.225006 3.3421245 4.865623 6.8485065 3.9260933 0.54921645 13.540986 24.583755 12.053606 5.0845985 2.841731 1.1637576 2.423149 16.055014 3.599154 -8.286238 -16.951368 -12.6950035 -3.8486032 13.3385725 0.758727 -4.7193513 4.007714 -4.696273 2.645522 -7.3892007 -6.4470167 11.031748 -6.189765 -16.959843 -13.834328 7.408158 4.227647 10.656394 3.3601034 3.0792346 6.5785794 -0.44393432 1.8921707 5.808674 16.16607 0.6824013 -15.683646 -15.569281 -10.49548 -0.8468836 -3.6742697 1.9713783 5.9430547 0.7251438 -0.12811705 -0.82204354 -5.7900214 -9.98581 6.696563 4.3073187 -10.879416 8.534082 6.2280602 15.211462 6.0548606 -20.057518 -3.8223536 8.958418 -14.180949 -4.7960453 -2.1808476 -1.4615592 -2.8728454 -8.553778 7.9015245 1.3358575 15.527798 -4.171739 0.4028532 -3.206215 -4.576761 9.863165 26.686054 11.952447 -1.588209 -8.898116 3.3718066 -0.29905623 -10.865197 -7.8714137 0.8958592 4.638911 11.894499 -18.549591 -19.452255 -7.3867564 22.721771 8.589265 9.348497 -7.602789 34.663685 -3.5840218 -1.4180334 -30.748276 -1.3001252 -8.922568 10.631256 9.603642	3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyloxy]cholest-5-en-22-one is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-(beta-D-xylopyranosyl)-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a cholestanoid and a steroid saponin.
54586932	4.3482013 6.1804137 -0.5257924 -8.321615 -3.0060632 -7.9635 -4.538669 2.2746048 1.4264406 6.1513443 9.404641 -7.243364 -0.07626586 8.499423 4.5797935 -2.354544 13.209226 0.07616554 -14.752189 6.3983583 -3.8312287 -14.333823 -5.2274494 -3.5613735 -2.5451238 0.1274898 1.7385191 12.2280855 -3.0924044 -7.5419207 0.3736061 -3.674652 1.3089725 8.528274 6.8884726 3.5766525 -2.0812101 9.707879 -1.3562709 0.8874203 -4.580635 2.909685 7.94531 -8.525191 -2.5994394 -1.7546604 2.8845112 -0.62496495 -4.0854053 8.687165 8.935216 -3.279212 5.6408987 5.3133373 0.28654942 7.111467 -3.562823 3.1467419 -3.6740575 -3.0920594 7.155333 -5.865979 -2.104384 9.792716 -3.95647 -2.8512561 3.9673138 5.567566 0.7149214 1.3931341 -3.2276824 1.680897 -7.644464 1.1229224 1.274788 -4.7894154 -4.29979 10.615104 7.5425696 10.309674 -3.546302 -6.9417915 -2.7766411 7.934433 3.3953645 -5.7467413 0.9027623 -3.0353847 12.605647 -4.4193544 3.0914035 -0.574113 -2.5538921 3.0757499 -0.048028663 6.062429 2.4161434 1.9856949 -8.632072 -1.4321102 1.053883 -8.378867 -10.786391 -2.553847 7.7645364 3.525554 -2.7341747 -11.393008 -2.0169811 8.029623 -9.122706 0.6022591 -0.6350813 0.96932125 10.468278 -3.6763694 1.7351671 -1.9757115 2.918775 9.57669 4.512966 -0.43761587 -7.961653 -2.434041 11.438814 -12.213493 9.453642 5.698493 -3.2984984 8.802208 4.972782 -0.07124004 -11.603324 5.094566 12.755687 4.8667355 2.1940095 0.25114667 12.074953 10.326004 -4.142165 -1.9565759 -1.3290787 4.3057323 7.993846 -10.265165 -8.624767 6.473753 -7.2600923 0.81530064 3.1429548 -1.3470206 -12.866847 3.4134321 -1.3900472 1.2840916 8.456373 5.7586207 6.9708543 -7.6145067 -8.08086 -0.050447606 -6.1261654 -4.7784324 0.39357492 -4.3113184 16.200474 5.904666 -11.398903 -4.6992946 1.29042 6.9523807 4.98603 -2.2822924 -0.17918377 -3.1382976 5.6283293 5.844432 -6.827937 1.143471 2.2621298 0.6591585 -10.691667 0.39124417 6.9291964 -0.30026487 -9.63964 5.5037255 0.35154477 3.883287 9.357651 4.6281486 1.7583284 -4.8579354 -2.0120194 0.4053762 10.036224 0.9185095 1.7424021 1.0285745 -1.1139704 -5.6864014 4.6687675 8.914246 0.79615897 0.6408214 5.3992534 0.32176596 5.8912644 7.482725 -2.0410428 5.2533946 -2.181995 -7.5860744 6.201002 0.015317641 -5.2868905 -0.5068582 2.2242775 0.56147695 5.3545885 -4.962278 -6.2757177 2.3227272 -6.615717 -4.102992 2.437668 1.6619494 1.8253566 0.6235542 2.8261228 5.9145656 0.0013920516 -4.9492736 -2.0569923 3.0841985 2.9716065 0.035535865 -2.7545567 -8.517569 -0.2087196 -1.2275997 -6.5080705 1.5850031 -2.7660146 -4.9607463 0.041318156 2.394576 -4.400076 -0.6334551 4.9473896 3.884216 -1.0450969 0.47947583 -1.8896704 3.277145 6.164372 -5.4325128 2.7710195 -4.60547 -5.6149244 -6.0263834 -5.7180305 3.3216178 -4.1922784 -3.9022636 1.7607069 -0.1190912 4.5495095 -2.53306 3.1762645 -1.106462 -1.1753614 12.3215275 9.763488 -1.1787703 0.31288636 5.0302286 -0.56333 -3.1991408 -12.448519 -5.8062997 -4.1959987 4.722859 5.4294744 -6.5351434 -4.0571375 0.54698837 10.7229185 1.6119636 6.504824 -3.1439896 16.279093 1.0387185 -1.7783967 -12.602765 6.900475 -3.1647253 4.6333404 9.6591015	Platensimycin A5 methyl ester is a polycyclic cage compound that is the methyl ester derivative of the dihydroxy substituted platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a diol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
7847	0.41717848 1.6268137 -0.26984993 -0.43965226 -1.9747343 -0.33790284 -1.5768942 0.97518075 -1.860152 2.3425765 2.0891895 -0.5881643 1.3075575 1.8846259 0.1382179 -0.5275451 3.0221066 -0.12266043 -1.8682135 0.7354952 -0.76805925 -0.47954205 -0.9783411 -0.827864 -2.0887542 -0.7298204 0.9163105 2.3818972 -0.69725543 -0.80227906 -0.56620586 -0.28612763 -0.684146 1.0244155 2.8125784 1.3345882 0.5002613 0.6967745 0.025891274 0.66692865 0.28910354 -1.3201909 0.44991004 0.0005198866 -0.11281645 0.40422118 0.3019361 -0.88424957 -0.7866789 -0.13301533 1.4898766 0.10417378 1.0872936 0.679235 -0.15699494 1.1584177 -1.4599873 0.7160888 0.25697407 0.1257298 0.5354478 0.1783998 -0.97225463 1.9074323 -0.11871505 0.9733897 0.68570185 0.24312991 1.9707634 -2.1476123 1.5769379 0.5775679 -0.66700095 0.19300619 -0.3443679 -0.11201564 -1.9595326 1.593849 1.2757285 1.8197906 -1.0039767 -0.64089966 0.46625844 1.4871694 0.38373798 -0.40314615 -1.4461155 -0.5746131 1.0242771 -0.5974526 -0.6349245 1.3245873 0.81747717 0.9135161 -0.6208074 -0.3602091 -0.18630064 -0.90922064 -0.45132077 0.004387453 1.2072165 -0.823046 -1.0569509 -0.54518443 -1.3522567 0.714599 -0.39620483 -0.5373237 1.0951773 0.10258411 -0.89390844 -0.54887617 -1.9817408 -0.6830018 -1.256891 -0.2936871 -1.2605488 0.38140473 0.8345574 1.1897585 0.8260609 -0.02697009 1.0025456 -0.68565655 0.88198483 -1.9232697 0.7355798 -0.04103011 -0.88716584 -0.17325613 0.17192113 -1.5204799 -1.5294068 0.18338522 0.3734691 -0.56034726 0.21293916 -0.8612189 1.7877104 0.79980755 -0.047535688 -0.2537697 0.51514536 1.2193154 0.95098734 -1.5770706 -0.8418355 1.2898294 -1.3147819 -0.55454475 -0.777622 -0.29006076 -1.7825317 0.6317501 1.5892965 -0.6727465 -0.91901994 1.3276601 1.8434201 -0.4209766 -0.77360696 2.2477164 0.83245856 -0.79602116 0.57234627 0.69199616 -0.07337041 1.2324501 -0.15321423 -0.05352629 -0.58912545 1.3450902 -0.6031687 -0.7750938 -0.15462512 0.16706128 1.331361 -0.52180004 0.40995166 0.11145139 0.7364401 -0.2841675 -0.54951245 -0.18777497 1.1830019 -0.9159405 -2.4839458 -0.5013759 0.28849155 -0.19770946 1.897049 1.2184641 0.8860033 -0.32973254 0.28421775 1.2899162 1.8612319 -0.40053695 1.2553641 0.8367121 -0.5260739 -0.14335231 0.8969374 0.30571842 -0.7246125 -0.48099726 0.31290883 -0.7185247 1.2553595 -0.08863109 -0.22839314 1.3366886 0.9705365 -1.1612482 0.970453 -1.8231311 0.73899555 -1.7414371 0.80616796 -0.09546214 0.019124418 2.1400902 -0.72575676 0.8034292 -1.4372972 1.3420974 -0.5330851 -0.2532361 -0.6069419 0.5279014 -0.19986516 -0.17376637 1.4913665 -1.0717604 0.68877506 -0.6326615 0.296276 -1.3982371 -0.71621424 -1.4901669 -0.54239625 -0.3948861 0.78044444 -1.1830366 -0.3467314 0.70124435 -0.6935947 0.35250235 -0.7120368 1.3622189 0.3170376 0.7782266 0.40855828 0.1816047 1.0340796 -0.64143777 1.7427227 -0.9498708 -0.27574146 -0.5939904 0.13644911 -0.321028 -1.1647403 -2.083307 -1.8646737 0.8210902 2.0094607 0.21391612 1.0245067 0.34334192 -1.3140217 -0.45500398 0.013699688 0.7644576 -0.9646569 0.033009678 0.894274 2.1523228 0.7129563 -1.2004695 -3.3180604 0.59026086 -2.0063336 0.6118977 0.16449246 -0.10549587 -0.78377867 -0.7647135 0.90986633 1.3844466 0.19588959 0.2438626 1.0245405 0.9982667 -0.12771773 0.9388184 -0.14864969 0.24932106 0.050196253 0.6366153	Acrolein is an enal that is prop-2-ene with an oxo group at position 1. It has a role as a toxin, a human xenobiotic metabolite and a herbicide.
70680265	7.9967127 8.8244915 2.9790545 -2.5474231 -8.720579 -18.378157 -4.5134745 -3.6948657 14.484633 14.106586 8.686964 -7.8105187 -12.354812 21.012678 7.6953273 -1.1502538 26.716135 -8.673269 -32.959835 13.364718 -8.46423 -27.08382 -17.868675 -1.8734643 -20.717636 4.806083 0.8186257 24.512856 0.6848056 -9.723207 6.668359 1.1334186 1.7441113 16.613733 29.661518 -2.7946022 -3.3344722 13.30037 -6.799399 -2.2372885 -18.540516 8.565404 16.002348 -4.184611 -4.447637 -4.3948216 2.2503595 3.8987982 -4.388121 22.093538 12.405937 -11.29877 15.42785 -0.922018 14.764491 16.921005 -7.129238 19.171474 -5.7693176 -2.7339556 15.861896 -17.666735 -2.4358425 25.916374 -8.4232435 -8.387979 8.340275 9.14126 4.4847107 -13.471887 -10.149093 5.7350473 -17.838148 4.641798 9.523277 -8.132769 -13.864432 23.673138 4.5653677 7.8707905 -11.862713 -5.9145637 -2.5736635 13.198862 5.5529757 -10.268702 12.862164 -4.841375 19.887518 -6.747446 5.814871 -4.1863813 -6.0123553 3.6227741 -4.5711594 4.0512934 7.204168 8.660159 -4.2226415 -7.4000154 11.360097 -11.534441 -16.802536 2.0363967 18.859236 12.817678 -8.658003 -8.18333 -3.0367663 15.3439455 -15.628822 10.75778 9.309536 -4.87125 23.892069 -15.007678 -5.8613396 1.8378425 16.772982 15.72214 8.612642 7.862495 -14.0013685 -5.841048 15.384636 -32.51473 23.707582 10.349558 -15.640074 18.454237 -2.1834972 4.194667 -21.816341 17.032253 29.671751 7.5838103 10.8359785 2.3384316 21.751244 19.381145 -13.799562 -2.1520176 5.9084234 7.662774 18.14223 -13.059926 -16.610838 21.014635 -17.013464 -0.15203816 0.6803316 1.3687595 -14.248474 7.831658 5.7991977 4.495103 18.860947 14.631578 24.47003 -9.496921 -20.379816 2.6919358 -13.360395 -4.960943 -12.233491 1.3272294 37.73151 11.529496 -17.948761 -7.963412 10.486126 18.516512 5.739133 -1.6169438 -7.622264 -3.00669 7.917463 18.252054 -5.7825065 3.8001606 -15.238296 5.479655 -17.548494 1.4288254 5.74064 -2.504675 -0.8685609 -5.7734528 6.2081704 0.19311574 12.83534 8.006558 6.1597495 -0.8446137 10.833191 8.994232 10.225055 -2.8399482 5.3004923 7.646095 5.7355795 4.418875 10.036574 22.296244 8.604867 4.325562 5.2925744 -0.39257357 3.6683471 12.751591 5.192774 -4.976751 -16.385427 -13.56569 -2.1990776 10.472945 1.2897093 -1.8469985 4.9418054 -0.3006 5.57567 -12.003159 -4.781935 7.404812 -3.1562033 -20.108686 -12.582498 5.7784686 7.8749948 11.292206 1.534025 2.1718562 8.714924 2.3586142 -1.0841526 3.7646956 13.745544 1.9174687 -15.468042 -17.834692 -8.119791 -1.1940498 -8.807345 2.3510542 1.2014178 0.43480557 -0.4009232 0.22336774 -7.988207 -10.693887 5.233672 5.5744143 -8.078781 8.426622 6.219197 18.173172 4.6574826 -16.914999 -3.8427005 5.885035 -18.111565 0.90343374 -3.136632 -0.6610922 -2.60882 -12.235816 7.247983 1.0299315 14.65475 -2.699154 1.8280883 -4.0302954 -4.621295 10.321771 23.946112 10.214351 -4.9885426 -1.6151183 -0.99765867 0.48308843 -12.42427 -8.224769 -1.7183988 3.3504329 6.137153 -15.952507 -23.438272 -6.4357843 22.244173 9.19225 9.699223 -9.177914 35.87222 2.0328846 -3.7161965 -30.059664 1.0821639 -6.1158223 9.330036 9.639592	Cimifoetiside B is a triterpene glycoside that consists of cimigenol attached to a beta-D-glucopyranosyl-(1->2)-beta-D-xylopyranosyl moiety at position 3 via a beta-glycosidic linkage (the 23R,24S stereoisomer). It is isolated from the aerial parts of Cimicifuga foetida and exhibits significant immunosuppressive effect. It has a role as an immunosuppressive agent and a plant metabolite. It is a bridged compound, a diol, a disaccharide derivative, an oxacycle, a secondary alcohol, a tertiary alcohol and a triterpenoid saponin. It derives from a cimigenol. It derives from a hydride of a cycloartane.
25102	-1.0090133 3.322027 -2.8843827 -5.0299253 -0.22543162 -7.2428727 -3.478299 3.6782272 -0.8897876 0.57200104 8.363563 -10.556433 2.2338371 9.077163 5.2699704 -1.473988 6.26725 3.487736 -12.833568 2.9066334 -3.003884 -8.969251 2.660933 -8.082553 3.064638 0.046138912 0.5748487 9.9780445 -4.416469 -4.8911557 -1.3557053 -2.71697 3.0901067 6.0036044 1.6027856 5.876579 -1.0420182 4.468284 1.3305198 0.19725974 -1.2670245 -1.9366287 -0.87505805 -9.388837 -0.4516428 -1.3115734 7.102976 -2.9030614 2.476738 8.383506 7.0732694 1.397709 3.5897179 6.9640408 -2.1178102 1.8797104 -6.8853455 -5.2578735 -1.5677532 -2.3623054 -4.559464 -4.395534 -1.8363914 3.3247244 -1.3023145 -1.3743203 2.5379376 3.8887994 -2.6846595 7.8298025 5.404543 -1.6251155 -2.0303652 0.24675293 -3.272291 -6.258919 -7.6664147 11.189071 10.572121 10.255109 -0.7621795 -5.3477993 -0.92154086 3.1354556 1.2331178 -1.0338411 -0.32461226 -3.1928778 11.823468 -5.0311575 -0.8080567 -2.908711 -0.979985 0.72438246 1.3379166 3.1625192 3.2313006 0.8749059 -4.143885 1.8380235 1.2473711 -7.352176 -10.225276 -2.1473377 4.105582 0.8822324 -1.1921867 -2.820313 1.2814938 -0.266272 -5.248412 -2.452898 -4.0274267 -0.28743345 6.573231 -2.8570585 1.3881104 -1.7099227 3.6512716 9.54415 7.4651685 -0.0743639 -7.2265525 -3.0149977 8.598447 -7.6084046 7.824926 6.7112236 -3.2136736 3.6919887 6.04968 -0.8125322 -10.270546 -0.32436717 12.689136 5.7965374 -0.59290534 -2.2074702 8.238323 9.659049 -6.1065936 -2.2680771 -4.7544003 5.3779755 10.440534 -9.308875 -4.665599 1.7217696 -8.167898 1.8893344 9.227068 -2.5556705 -17.94358 4.0022817 -3.6867187 2.2491639 9.042882 3.643628 -0.08753799 -7.812456 -4.8936734 2.1750486 -3.2791882 -4.0804896 9.023038 -5.146579 11.966608 5.9943852 -3.572696 -4.658081 -0.62462604 3.632954 5.8837976 -2.1442864 -0.5286994 -1.094043 6.888576 2.1624007 -4.7782054 2.2144492 4.916508 -2.7225175 -9.8795395 -3.8802643 4.6685677 -2.452505 -7.528519 6.2514415 -0.031317845 3.6456537 3.5474043 4.633012 1.3169255 0.2631355 -8.839076 -1.7246854 5.183781 -1.8642447 -0.63540524 -1.2101812 -0.110906154 -9.879919 3.1856368 4.0077615 -1.5509732 -0.9570189 -0.5961795 -3.3132312 5.090982 1.6182785 -0.9967313 8.590728 1.9251953 -1.2458674 4.3304224 -0.6502589 -2.2470696 3.2433887 1.5795269 -3.4272573 0.8580291 -4.560729 -5.4388075 1.0238137 -10.442467 -0.9940748 5.3234434 -3.6433735 0.338414 -5.6768823 5.79205 8.974173 1.5818156 -4.4613886 -2.932083 0.7446576 0.4372985 -0.027154818 1.275743 -3.9825184 -0.8608977 -7.01658 -5.8199735 -0.11550596 2.8927479 -3.600083 4.291555 -0.781186 -2.1520972 1.6744567 4.550845 6.528007 2.0175817 0.69851005 -2.5153875 -2.456519 4.44682 -6.4426265 1.0489097 -7.006962 1.9292147 -9.762635 -6.421845 2.1699448 -4.20642 1.5983585 2.9483619 0.599962 2.875647 2.9300165 2.7102625 -2.94306 1.2690544 12.829706 8.123656 0.47281963 3.5343006 3.3982198 3.4836626 -3.0338452 -11.457257 -6.2831693 -5.1859627 5.5668626 9.209214 -5.3208337 3.2302325 -0.51579916 9.05087 2.4579482 2.200605 1.4693911 7.5787535 -1.7736163 2.4621863 -7.829245 6.358841 -2.3222756 3.4688735 6.79886	Norsolorinic acid is a polyketide that is anthraquinone bearing four hydroxy substituents at positions 1, 3, 6 and 8 as well as a hexanoyl substituent at position 2. It has a role as a fungal metabolite. It is a polyketide and a tetrahydroxyanthraquinone. It is a conjugate acid of a norsolorinate(1-).
44597235	3.156329 4.133442 -1.8542413 -6.9204335 -5.105871 -9.467192 -4.9960084 2.1945837 0.29598713 8.384516 8.09321 -7.468528 0.07997449 3.5471396 1.4392688 -5.89095 10.4872875 -1.3683431 -13.778292 3.2085056 -3.3122487 -12.510127 -7.228811 -2.6638072 -6.119339 1.7737532 3.60783 13.492448 -3.4821994 -9.584605 -0.020779252 -4.842937 -0.94721663 9.738472 9.65841 1.9630489 -3.3938546 8.124983 -0.196246 2.12534 -2.0496612 3.4472952 6.4018726 -6.731257 -7.9444222 -4.203828 -1.5095845 1.2949998 -3.4267545 7.7412257 8.028252 -4.2339654 6.9089155 5.3923244 4.241161 5.4896636 -0.917161 2.580144 -2.8964286 -3.667297 8.949737 -6.7002425 -0.89168763 12.241991 -6.9636836 -0.7782924 6.957761 5.9462605 4.0485044 -1.1036769 -2.6932862 3.9703023 -12.591924 1.2150353 1.119417 -2.0012627 -5.3668275 6.5566754 4.4678106 9.420966 -7.119442 -3.911029 -3.296235 10.849512 4.8565636 -6.076489 1.9630079 -1.8146112 9.849785 -1.960336 1.6427795 2.9995399 -0.66853076 3.2138343 -2.880553 4.1278653 2.9489737 0.27553302 -5.5231314 -3.6292233 2.6233344 -6.026279 -8.795223 -4.0902147 4.6787 4.107071 -1.9489726 -9.3975315 -2.673735 10.278209 -7.382408 0.972229 -4.0976973 0.34285247 7.350535 -3.318722 1.3117585 0.9086942 5.658814 9.46482 5.074301 0.36436296 -3.009425 -0.94065714 8.652424 -14.669987 12.974269 7.051392 -2.6289017 9.8973465 7.764252 0.4700377 -10.765379 9.155479 11.484531 -0.009530037 1.4385183 3.9992154 13.903155 8.131691 -3.4396176 -4.0212255 -0.5863776 5.730353 7.1661253 -11.931822 -7.266965 6.8174224 -8.838406 -1.4006058 -1.9085457 -0.5765157 -10.595444 3.5261652 2.225794 -1.5875356 7.581699 7.741484 10.794113 -6.0667458 -12.834678 0.82938176 -4.288275 -7.188599 -1.8410869 -3.4901404 14.124331 8.7763605 -14.192037 -2.4618485 0.8046431 9.247121 1.933631 1.9449939 -2.064096 -5.2587557 8.034869 11.176252 -6.003452 -4.92606 1.4471495 2.00778 -8.815471 1.0297767 6.4082894 2.0468156 -10.707262 4.8038597 5.078219 5.15234 9.567892 7.473553 2.0203576 -5.7882304 1.5505698 1.4268374 11.30173 2.5186982 4.275312 3.1358242 -3.4905086 -1.8682379 3.3148685 10.36634 0.109641865 -0.8201552 7.771168 0.21814035 5.55863 6.010781 -0.93907017 1.5777621 -2.0183024 -10.506394 5.0771475 1.2937006 -3.8148122 -1.7246892 4.1080856 1.7348541 4.401979 -1.7208863 -6.706694 3.3075988 -10.333844 -0.9727971 -1.7769938 2.420549 -1.749292 6.6633534 3.1037598 3.8273022 -3.0494733 -5.440337 2.2055688 4.7580333 7.202199 -2.1236734 -4.657698 -8.945324 0.7548721 3.1319833 -5.572335 -0.24894743 -4.362479 -5.5442376 -0.143758 1.6120565 -6.552211 -2.1503637 6.75484 1.9381745 -3.3867314 2.3809075 0.41005838 5.8659763 6.876561 -3.6192033 1.2487235 -3.1587453 -4.1127205 -5.8684745 -4.0089426 1.4318657 -0.8076368 -1.8770547 2.1242983 1.1574119 6.11047 -4.2127366 -1.5670618 -1.59603 1.2432238 8.353057 7.9282937 0.21004866 -0.5884633 4.0549407 -1.7003465 -3.0985198 -12.070859 0.10857709 -3.018888 3.514061 4.9131308 -3.2919383 -6.8875675 1.1087492 9.168696 1.1998041 10.052778 -2.4847975 13.60821 0.46835226 -3.4219584 -12.751827 6.544702 -1.1640122 3.4621732 8.645849	Homoplatensimide A methyl ester is a carboxylic ester of homoplatensimide A isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, an enamide, a methyl ester, a primary carboxamide and a secondary carboxamide. It derives from a homoplatensimide A.
102330427	1.251823 4.92734 -2.3652277 -8.858893 -6.082196 -5.6900735 -2.0137725 6.3817444 -1.0028596 10.925422 9.358503 -6.787751 5.7444067 5.460817 5.1708865 -7.6417236 8.020058 -0.35967815 -17.239225 -5.193581 0.41618404 -9.755406 -7.7650037 -10.278358 -7.9384875 -1.1353282 3.325955 20.844112 -4.920704 -8.231989 -1.9110777 0.8533288 2.9222283 3.719132 14.100383 5.3188033 -0.01322376 7.7254677 0.32285678 -2.3319623 4.6413407 -1.049259 0.28575614 -11.4344 -10.770461 3.3645737 0.38992566 1.6647359 -0.21462592 6.559497 10.192037 -6.3497047 10.548832 10.702214 8.787232 -1.8377804 -3.9824014 -2.3150113 -3.3863778 -9.694812 8.003676 -8.206676 2.5225134 16.80349 -6.0938044 3.7410314 4.1931987 -3.3350132 10.224378 -0.6193166 4.192029 6.3188043 -17.403336 3.9913256 -1.9102767 1.1924225 -9.136279 5.879417 4.976897 -4.1942415 -6.956853 -0.5057355 -4.071534 6.1216493 1.8058882 -1.1097858 4.907507 -3.0428655 9.765926 -3.7480054 -2.2047663 2.7940311 11.695049 0.9393928 -1.6304373 -0.106202364 9.906129 -0.24554741 4.888619 -3.270247 7.6406975 -2.1914651 -10.717677 -4.713927 -4.886907 5.7528896 -0.55128086 -3.6160934 6.603108 9.156376 -6.078381 3.3376606 -12.441418 -3.6149333 -0.63894314 -6.1333065 -4.839547 3.6002743 7.4230914 15.066935 10.69485 2.4488373 6.3944597 4.990476 3.376423 -19.930098 13.692587 11.0438795 -3.4638257 13.089158 7.4729404 -1.709152 -13.953106 9.725505 14.773555 -1.4464836 1.7310512 5.6755896 24.775858 13.1786175 -8.469915 -0.03924004 -2.7799118 9.088205 9.424704 -29.451202 -5.1894884 7.8237042 -18.084143 3.1112988 -5.53536 -0.7478122 -20.61322 7.794469 5.190922 -0.4232528 9.218592 16.870182 21.37805 -9.261296 -17.648748 4.9036984 -5.495256 -11.465956 0.6863777 -1.3570567 7.6966057 12.506206 -11.662775 2.6809883 6.92693 15.07985 0.7039798 4.1956186 -7.786634 -5.924941 15.100959 11.828589 -4.827176 -5.6825237 -1.5538315 1.0157651 -10.70829 -1.8820018 10.981054 3.5161593 -6.9828844 0.7619517 1.0396917 1.2809621 3.916409 16.307102 5.9130125 -5.181463 4.0836673 3.3172941 10.920999 -0.023446588 1.6289554 6.447494 -2.4590478 0.8297535 7.5720897 8.8315325 -0.5754495 -2.0048769 4.2263775 -4.6488285 4.183992 3.2923722 -6.4375663 4.6406393 -0.32230946 -12.744034 5.4086404 -1.3672429 2.8628893 0.016045317 11.378602 -0.6878202 -0.7664806 8.820759 -8.6989355 6.878363 -13.582642 4.768991 -5.60192 3.8403819 -0.3827201 4.0767584 1.5860956 4.4659815 -5.1068635 -7.806044 2.8805423 1.5438976 6.3230996 -7.54527 -7.98569 -11.406144 -1.2431107 7.1019545 -0.33126792 -3.4685907 -1.9724479 3.2339513 -1.7214429 0.015516467 -4.429635 7.2649956 3.949161 -0.6000404 -0.60160685 2.0804074 2.5276241 -0.84727097 5.649167 -8.668734 -3.6179893 -2.6150105 -4.567373 -11.802182 -5.872865 0.075617954 1.0568466 6.7825027 5.8887143 3.310398 5.125796 -5.54584 -5.354175 -2.4264772 5.338366 3.5931573 3.032331 9.297596 -2.834357 0.3969556 4.246093 -0.10914116 -12.336649 9.898327 -8.65381 -3.0405831 5.9208503 -4.358054 -3.0717514 -2.1569078 13.588556 8.579477 11.00019 1.736208 8.962085 2.5353472 -1.5353305 -10.532306 1.8222591 6.394607 5.434707 4.893336	Presqualene monophosphate is a triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a monophosphate group. It is a triterpenoid and a triterpenyl phosphate.
24778859	11.4566965 14.15328 5.594568 -14.61611 5.593977 -12.899823 -8.92659 11.926308 -13.401348 10.880039 20.650892 -15.3811035 7.927195 1.2672222 0.07950242 -12.83816 2.2276313 13.0197 -27.561977 2.589269 -9.032146 -10.932811 -1.5444679 -22.244278 -11.851444 12.654212 3.6025496 22.788532 -13.240597 -16.015944 -0.02865658 -9.878421 -6.1561685 10.782494 22.173256 14.525429 -6.1359305 26.703554 -0.37465122 11.60969 -3.847661 -15.240625 -3.6998482 -6.539119 -20.636229 5.5567484 -0.88499534 3.721987 -2.5185623 5.063339 18.439404 7.5177646 12.663096 8.790341 9.3399315 -15.77976 -0.80961615 -2.6121347 -0.03721541 -9.987401 -0.93706 -19.75838 1.5478271 24.207924 10.06493 4.024683 2.4291065 -4.2076945 12.954161 -10.535807 4.1652465 -2.340168 -13.604666 10.8904295 -3.6872377 3.8118188 -11.057712 14.561235 4.822062 9.437725 -11.902869 -0.55236566 -0.1766647 16.950996 2.652851 -0.731225 5.1285152 5.5438356 26.572212 -11.3954 4.698778 11.669945 15.81952 -3.9005332 -4.09855 0.7452734 6.7948666 -1.3948556 10.350658 13.62098 12.398277 8.127848 -9.793815 -1.6257334 -21.175962 11.011935 2.3913498 -2.645563 10.030694 20.112268 -11.760964 6.0750084 -21.929651 -6.0482545 4.710447 5.42694 -8.745574 10.351067 13.006797 18.901299 28.28905 1.8622079 -7.8139973 1.2657335 11.953551 -41.050648 21.599335 26.325924 1.5864643 18.96077 22.780739 -14.312353 -10.881441 10.773209 17.302761 -5.068699 9.489735 5.0640182 29.795212 5.219009 -12.036341 2.8956273 2.1649027 8.886894 25.41353 -33.113533 -8.00418 24.920156 -18.543518 -0.50427485 5.125554 0.01172084 -19.546562 5.554476 -6.926942 5.704043 6.980179 23.804768 34.230534 -2.805587 -22.641653 11.816833 -10.917658 -14.851696 20.463434 -0.44688156 11.288289 24.778532 -10.8358345 15.35823 11.052018 24.034058 -2.59846 6.0824027 -6.3757854 1.2894633 33.97285 9.159529 -20.104338 -21.988333 5.1153183 4.736271 -13.588154 -4.4902396 13.811692 9.520363 -9.47723 2.3799884 6.63504 15.204604 8.469823 30.857275 -1.2614441 -4.896446 3.031993 4.3572683 7.596322 12.156667 10.434838 5.694529 -11.020966 -0.71468717 5.7393456 4.490731 6.529768 -11.153638 2.850087 -4.032134 5.178933 2.0264118 -9.820724 -0.01686652 11.190958 -17.479715 0.88151234 -3.0527203 -7.458018 -3.8686163 21.756615 -6.234321 -7.1869774 16.560183 -13.205793 7.6449366 -35.39731 3.5541158 -13.594975 -0.9252408 -8.369316 12.8561735 6.7924 8.656164 -7.143546 -12.191607 5.203487 -0.26692653 21.656046 -4.859602 -12.219207 -6.4418993 -4.5134172 -3.7615635 6.7823586 -9.623036 5.2891393 9.856154 1.027102 -1.5174073 -6.179849 17.39829 10.986685 2.6853657 1.4220858 0.9597209 3.7893407 -6.802551 14.118428 -12.896209 -15.54384 -11.669028 8.0960455 -13.80698 -2.6068153 -11.59732 14.802102 1.7232732 7.02875 -11.18221 16.521149 -6.252065 -11.836012 -6.4332194 7.00888 4.1667175 4.022969 26.11626 -6.124797 -7.2115855 15.1109705 -9.3012905 -10.32587 0.9868419 -12.0501585 -1.2892485 17.497726 9.97924 7.027458 -5.4721932 13.142828 11.641845 18.9614 8.017537 11.168342 -2.3482728 10.462398 -11.915015 3.289107 6.214189 9.70429 11.76806	1-octadecanoyl-2-[(8Z,10Z,12Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:4 in which the acyl groups at positions 1 and 2 are octadecanoyl and (8Z,10Z,12Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
7251181	2.2552152 3.9815257 -0.59088874 -1.8511034 -1.9275312 -2.5689268 -3.878747 -0.37886405 -4.2474775 4.1373606 5.3554883 -4.023623 0.28214228 3.3439808 -0.71251863 -1.4097035 3.58514 1.2738917 -5.156325 2.6547844 -3.3392231 -3.3903258 -2.4370234 -3.4513826 -2.7687953 3.6582897 0.852444 7.639526 0.15725717 -3.6613834 -0.50126934 -3.961699 -1.1914122 3.4552333 6.5598288 1.8034446 -0.89634514 4.0828667 -1.195606 3.413989 -2.594507 -3.0617156 1.8219589 -0.6183121 -3.031868 -0.2623718 1.0227513 -0.9613102 -1.2594979 2.8393266 4.466962 0.45512202 3.494115 2.4641848 1.8666059 0.69403815 0.3653668 -0.33878806 -1.9031553 -1.0120987 0.259718 -3.4804041 -1.6907669 5.003822 0.95207036 -1.0167724 2.589295 2.0613694 2.754443 -4.7311077 0.42901778 0.5347638 -1.8372936 -1.8918008 1.4164221 -1.4439709 -2.2843614 5.0490165 1.7242371 1.4664401 -1.3574126 -2.685241 0.4260915 3.964186 1.8649001 -1.007273 -0.44247103 -0.6607717 4.9652343 -5.443596 1.3511665 2.0809374 1.733623 -0.9467654 -3.437684 1.9993926 -1.4605637 0.9559892 -0.078163505 -1.4062331 1.3167052 -2.8648138 -4.4912915 -0.8336482 0.27840406 1.7942538 -1.4779222 -2.544011 -0.58707 5.081578 -3.2820508 -1.5958569 -4.0665517 -1.5262939 2.2729955 -0.06256324 -0.7672482 1.3064334 3.5643666 3.3299794 5.259502 -0.153997 -1.5233936 -1.5520233 4.3235626 -8.465276 6.23149 5.3014097 -2.056289 5.010011 4.87813 -2.2653844 -4.178359 1.91093 5.079043 1.2299029 4.9786386 1.510048 6.435267 4.0458484 -0.83286005 -1.2899052 0.13553017 4.242731 3.4153934 -3.5473902 -0.98744124 4.84739 -2.4839742 -0.4724271 -0.42273158 -0.08357422 -6.783357 -1.1553719 -0.94176453 -0.8533501 3.5952625 2.1268764 5.8937078 -3.2879379 -6.9883146 3.105952 -2.922307 -3.7967129 1.4220595 -3.0666263 3.301057 3.8886487 -3.508407 1.1755424 -0.97057575 3.1715326 1.0922518 1.5022168 -0.29900074 -0.65279543 2.3047256 3.5054889 -0.9502345 -0.020106316 1.3065798 2.2463942 -3.7055948 0.35760972 3.821284 -1.6622622 -1.605885 0.8512318 1.822005 3.0548568 2.2692604 4.5253463 2.1627429 -0.3979178 -1.3318304 2.948093 3.800627 1.839973 1.354797 0.76948583 -0.45625016 -0.88026637 2.2868602 3.469192 1.9693176 -0.10457389 1.4898851 -1.3454578 -0.018798433 0.93823034 0.023505569 0.037932955 2.7381268 -3.9324927 2.9939895 -0.756723 -0.6153599 -4.9885206 -0.7088098 -0.8537855 0.98612565 0.76544076 -3.5419385 2.8534472 -5.185126 -0.8428125 -2.028393 -1.1716331 -4.1778016 -0.89706224 2.0290613 -1.1276202 -0.21321067 -1.969529 1.3313918 0.88901955 5.079011 -1.6964836 -2.3597257 -2.4531264 -1.4154288 -1.9732525 -2.1561112 -0.098466545 0.1264569 -0.76491624 0.042258054 2.1178992 -1.7311026 1.2883042 6.165144 1.8116149 -2.4737928 1.6851844 1.2769217 -0.14724638 5.856702 -1.8763722 -3.0786664 -2.704805 0.65052694 -2.9532323 -2.5652695 -0.7854588 -1.8671689 0.24857734 1.6157969 -2.03722 4.6612906 -0.8924289 -2.7205644 -0.77052736 1.0866319 2.2329674 1.8319507 2.4223828 0.53323406 -0.8631357 0.12593123 -3.7262084 -5.213617 0.5359562 -0.978152 0.753791 3.2149675 -0.50660765 -1.2261289 -2.1845355 4.4271154 1.8864075 2.065178 -0.89871234 5.424452 -1.1506994 0.62675536 -3.9523973 1.7790316 -0.97551084 1.020159 3.177071	Jasmonate(1-) is a 5-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of jasmonic acid. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a jasmonic acid.
9543653	4.53962 4.9996915 0.86617535 -4.835123 -2.8268356 -6.2550664 -4.6541667 2.3095548 -5.896591 5.217884 9.220584 -3.765823 5.512635 1.3822377 2.374174 -3.5921326 5.928957 3.1879582 -9.96731 3.964535 -0.49283493 -4.2039165 -0.617234 -7.4235253 -5.0769715 1.1611061 5.387354 9.903158 -3.905291 -5.6621737 -1.6469151 -1.2521939 -1.5412368 4.0730853 10.098375 5.930597 1.8855896 2.8805466 2.2685397 2.8306582 1.3149402 -1.4744725 -0.6302599 -0.5735133 -3.2962496 4.6495953 -0.60658604 -0.25635576 -2.4933138 -0.853286 4.5025716 3.7943683 0.9386109 3.0605445 -0.7401662 -1.8008864 -3.6152933 2.692252 2.5572917 -3.5244858 1.6292225 -2.135776 -1.284442 5.365916 -0.85745114 1.666151 2.6192207 1.2759597 5.0903907 -6.6285844 6.54078 0.24404374 -5.3172007 -0.57001185 -2.3415415 -0.07977632 -6.4682827 5.473756 3.7884138 5.2602453 -3.0993412 -0.14015706 -0.108719125 7.6739635 0.8451302 -1.97207 -6.87428 -1.4012272 5.349078 -2.445452 2.0191333 0.906729 5.301137 0.98571116 -2.1042953 -0.28524476 -1.0919132 -1.9340167 -2.6918252 1.2720184 2.9301763 -1.0676535 -4.29294 -1.9742689 -2.3299718 4.030791 -2.2245574 0.100421645 2.8777442 1.9724642 -1.5103729 -0.6268026 -7.677391 -5.2333837 0.2579823 -1.0120754 -5.3600907 7.341649 3.390432 7.230169 7.4428473 -2.0994728 5.9478374 -0.03810133 4.994825 -10.130877 6.1856627 6.94893 -4.471134 4.488586 3.2667851 -3.2637997 -5.0829554 2.8144898 5.430148 -3.0424364 0.8229627 -1.3578596 8.99863 4.548295 0.066407956 0.78728235 2.0248854 2.5726662 5.266281 -11.301895 -4.65528 5.1371336 -3.5191026 -2.5078506 -2.7541792 -1.8219373 -4.804766 2.3109403 3.225723 -1.4599319 -0.8863276 4.287309 8.696036 -2.1336792 -7.853784 5.176049 2.1259668 -2.512788 5.0880723 -0.8266174 3.3575094 8.790327 -2.4340084 1.2996962 -0.7520718 7.0317006 -0.16596437 3.3897238 -2.3493712 2.7345643 7.9160604 1.7048037 -2.9723935 -1.3976531 3.2328465 -1.5900847 -6.809547 -1.3540698 2.948215 2.3515985 -5.288128 -1.0875119 -0.6411395 1.9204158 3.6208968 6.740968 3.2530072 -2.3455126 3.6093507 5.0921354 8.10083 -0.27213532 4.5319643 1.8784262 0.8661182 2.5461614 0.60377455 0.051127926 -0.4343069 -3.1944346 2.751067 -4.6704445 4.0430136 -2.6669521 -1.2412381 3.624033 4.9372234 -4.40634 5.757258 -3.856419 0.93202806 -5.4262652 4.085825 -1.5886999 -0.95871615 8.000128 -5.673689 2.8756323 -6.701771 4.334661 -5.0210056 1.3885856 -0.28365967 3.522063 2.7787051 3.139265 0.47694403 -1.5744262 0.12045228 -2.9146276 1.4455392 -4.282844 -5.6663313 -6.842289 -3.7101936 -0.88192385 -0.87815547 -2.127012 -1.0111887 3.813964 -2.8420358 0.8536884 -3.1879053 5.155721 5.0424194 1.7611635 -0.14515358 1.1336927 0.62991554 -3.9392977 6.982553 -1.2724389 -3.8848088 -4.232576 2.0134778 -5.0753193 -2.8540068 -2.3889272 -1.3984324 3.077281 8.6041 -0.7750946 3.7458518 -1.9715474 -2.8373232 -1.6450942 1.4443815 3.0325954 -1.8595405 7.0005517 -0.99062383 2.5867438 1.7038536 -2.5168614 -7.077622 6.7516713 -2.0942862 1.1167967 1.7948887 3.462575 1.4406033 -1.3257334 3.9526742 5.498045 3.6214345 -0.028665766 0.18974218 -0.4041618 -0.11638904 0.19719705 0.2059229 1.8841056 3.7873147 2.613885	(2E,4E,8E,10E)-dodecatetraenedioic acid is a dodecatetraenedioic acid with double bonds at positions 2, 4, 8, and 10 (all E isomer). It has a role as a metabolite.
10436	-0.84904504 0.2904771 -0.63273424 -2.016045 0.29152048 -3.4746892 -1.9186373 1.4364176 -1.0193499 0.70862985 3.086373 -4.015627 1.5408612 5.0789747 3.6358953 -0.01905945 2.142447 -0.40403116 -4.805414 1.8186072 -1.2408078 -3.376481 1.1524326 -2.9042833 1.392897 0.23534645 -0.13048458 3.0406337 -1.864184 -1.4415989 -0.32895577 -0.84253806 1.3615336 2.4260647 -0.78726304 1.8014768 0.35030413 0.8785591 -0.020460218 -1.1886923 -1.1436111 0.5198121 0.70559824 -3.502144 0.75628 -0.705422 3.6698616 -1.4914762 1.6314204 4.2550955 2.3091283 -0.6580585 0.9858487 1.3798698 -0.9235176 1.4257865 -3.257853 -1.6137 -1.0277234 -0.20633951 -1.905191 -1.3321276 -0.22061813 0.2535126 -0.06495854 -1.4755287 0.1510421 0.4851489 -1.5518271 1.7454562 2.4491973 0.77090764 -0.3167645 -0.033523798 -1.6480789 -2.2185564 -2.7401607 3.9264686 3.7813106 2.816323 1.6225582 -1.1830845 -0.33735433 -0.24244277 0.18876736 -0.33214366 0.35100305 -1.4206818 4.4733906 -1.589902 -0.94401443 -2.80267 -0.54067504 -0.12351744 1.0161763 0.7485694 0.8037879 1.3931674 -3.4132094 0.3607148 -0.25409415 -3.9590623 -3.2144995 -0.44679654 2.089261 0.45878065 -0.78359455 -2.38357 1.2344248 -0.9946759 -1.89059 -1.0858017 -0.4987462 -0.5549331 2.6833344 -2.150381 1.4527129 -1.236956 0.19820477 3.2560008 1.4216942 -0.0549082 -1.5630507 -1.6497264 3.5082974 -3.0080092 1.6930304 2.519078 -0.8635074 0.35882503 1.1476989 0.28575808 -3.596198 -1.7555751 3.95031 2.521028 -0.5297859 -0.89605916 2.4036121 3.2388468 -2.1789994 -0.5823709 -1.8962381 1.2367796 4.714587 -4.0569806 -0.7825445 -0.43607077 -3.0221753 0.93011373 3.5416784 -1.6835464 -6.741205 1.1845781 -1.0995822 1.3037708 2.3850567 0.35561883 -0.23922575 -3.9869976 -0.90314347 -0.46932635 -0.79560643 -1.3066263 3.1983163 -1.0683428 4.1110797 1.8630962 -0.38433766 -2.378777 -0.28563875 0.53850657 2.907495 -0.5804582 1.1158153 -1.3832543 1.6235535 1.2293911 -1.6079402 1.6048356 2.2990687 0.08337584 -3.8993518 -1.1925261 1.8551039 -0.8594949 -2.9202166 1.311084 -0.95427394 2.091656 2.5308802 -0.22970468 -0.17408329 0.18877879 -3.1746812 -0.9407838 1.2803574 -1.5065365 -0.7937728 -1.2796975 1.311897 -3.4382057 1.3548379 0.77861786 -1.8844568 -0.8759614 -0.47761366 -1.1725622 2.13821 1.6596628 0.107786894 3.152562 -0.16798334 -0.11969583 1.6843342 -0.0578849 -0.49973226 1.9235628 -0.23143208 -1.7960328 0.63316256 -3.5436034 -3.0525358 -0.9894855 -2.913337 -0.69169617 2.8021083 -1.4284526 -0.3478526 -2.7367291 2.0017447 4.823406 1.4750631 -1.6241921 -1.4597324 0.39639726 -1.549364 1.0564142 1.2059815 -1.5669285 0.3337039 -1.0524819 -1.5981445 0.44090307 0.2429308 -1.0756066 1.0476518 -0.24626046 -1.1692603 0.64436245 0.12682386 3.5160499 0.7505773 0.41388708 -1.6396413 -0.6422347 0.7999345 -1.3718902 -0.05310771 -2.8344207 0.13898836 -1.8920292 -2.901765 2.1653726 -4.2061534 0.058774307 -0.16873695 0.2368894 -0.30793685 2.5098145 0.78135395 -1.3851762 -0.27854842 4.7612414 3.452268 -2.2022266 1.9565419 3.0416296 1.0653961 -0.42990467 -3.0544775 -2.754795 -1.8428665 2.617953 2.9675043 -2.3190618 1.7202528 0.08674769 3.065668 0.81794804 0.60595703 0.44621736 2.5622342 -1.0171474 0.07558356 -2.8880472 1.3379252 -1.383787 0.63179433 1.0653038	Orcinol is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dihydroxytoluene.
198106	-2.3328 7.308614 -5.1009398 -1.4598867 0.5581564 -7.0876727 -8.151017 1.6037545 -5.8712835 5.4417133 6.5057096 -7.185155 0.84892344 10.072358 5.1408916 -1.1968428 4.081326 0.8768629 -12.2671385 5.8614454 -2.6139696 -3.3241537 -2.230905 -7.4963202 -0.851763 0.19865626 -1.3641077 9.939355 -1.4298599 -8.816714 1.1448512 -1.3292067 0.58019406 6.969319 3.1143525 2.6078715 -0.44129062 5.989512 -2.1422594 -1.8656931 -3.2212718 4.8339515 4.408081 -4.827809 -1.992385 -3.7818923 7.315743 -5.540046 1.2872173 2.0671628 7.2355657 -3.6877837 5.8880386 1.1757517 -1.3434042 -0.9266408 -3.1360664 -5.51845 -6.1534286 -2.8591688 -2.8894825 0.88864434 -1.2561091 7.4898 -3.2489269 1.580854 0.38062295 -2.258789 -1.2245784 1.9126065 -0.16520816 3.089535 -3.6802914 2.5073414 -1.8746116 -3.6822073 -6.939748 8.180035 9.094738 8.268555 0.72036684 -3.5709076 0.41449565 2.550954 -0.49120378 -1.406335 3.863417 -1.6090311 11.512364 -3.3079028 -3.0795388 -4.1035295 -0.70438915 2.2557042 -1.7598913 3.0526805 0.7820998 -0.044845 -1.3057296 -0.6454196 -1.5952058 -7.3775587 -6.3406563 -0.6601794 2.6944869 4.40416 0.5205721 -8.695401 -0.28296304 5.6914067 -4.865645 -4.1666894 -9.283098 -6.1260114 8.19964 -3.8297586 3.365912 5.1562333 -1.1903052 6.66592 1.9744146 -1.0862725 -3.4992707 0.49026895 8.768264 -13.114727 10.010834 7.366304 0.90844095 6.3357816 8.161341 -1.4881781 -11.734805 5.944253 8.940596 3.919014 -0.42355096 -2.8102996 2.8953485 5.6365523 -5.545431 1.2212445 -0.54358387 1.9718149 12.215697 -7.595697 -1.1293144 4.7500315 -8.161227 2.432205 9.393117 -6.36623 -12.57416 3.1784327 -1.9988731 -2.338218 4.7865977 0.45055425 5.185761 -8.971715 -4.7974687 0.36321124 -9.765044 -3.2378192 4.3839836 -3.7169268 14.537911 10.214554 -5.897575 -1.8822644 2.359526 2.5305493 7.9894557 2.945645 3.3077254 -6.7630076 6.459864 5.1811423 -10.769989 0.42267865 6.8536453 0.9937322 -8.735771 -3.8471477 3.5786867 -1.9728407 -7.880591 6.071123 -3.4005945 -0.74207646 9.621937 -0.9004181 1.7427132 -0.12777615 -2.4713485 -3.022874 3.8144863 -0.5394586 -0.9259159 2.9761496 3.6358209 -11.190859 1.4403116 2.3424022 3.95629 0.88639057 0.97508126 -1.8731678 4.656802 3.5742066 -0.53374565 6.084935 4.599957 0.13790064 5.2913795 4.2400312 -2.6385882 4.467505 -1.2708746 -2.600654 4.262844 -10.047071 -7.0241 -2.942175 -9.461684 -1.9247228 5.6355023 -2.249953 1.1962401 -2.1689906 5.8733087 10.30707 1.5265441 -2.4851813 -2.2550304 2.837356 -4.395974 -0.20649278 -1.7773061 -2.2766006 0.17347223 -5.156427 -3.7795565 -0.10981476 -2.8213274 -2.1556072 5.134387 0.9718715 -5.5706983 2.610031 4.052369 7.5420933 4.196997 0.49364844 -4.867161 0.14720559 3.5290995 -5.782976 -0.3838681 -6.213513 -0.069587976 -3.4153721 -6.1149397 1.1058877 -6.122392 0.37916613 -2.0665343 1.7183168 2.621469 6.1971064 0.56175613 -5.4121714 1.3455203 10.246393 12.596412 -5.7459197 0.5160653 4.5093303 0.27914035 -3.0811641 -13.02513 -8.136838 -7.4427447 7.253926 4.0344753 -3.596257 7.001397 -1.5751524 5.8768935 1.8344396 2.4629319 0.4946331 11.219077 -3.3722339 3.2093098 -9.825875 2.4166634 2.8202608 3.5611396 4.816635	Ent-diltiazem hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of ent-diltiazem and hydrogen chloride. It has a role as a potassium channel blocker. It contains an ent-diltiazem(1+). It is an enantiomer of a diltiazem hydrochloride.
44263867	-10.2614975 15.111953 8.562962 -7.417807 -1.2008069 -41.485126 2.6342564 -0.39431396 18.713356 9.751553 5.7231627 -10.947691 -16.805737 5.5890613 7.7756615 -5.6918855 8.396911 -19.546024 -46.8479 22.552673 -15.122202 -33.619743 -22.98443 -13.418711 -15.966606 3.5599945 9.9689 14.306534 1.6548257 -17.875965 7.3153024 -8.844209 3.5386486 19.507753 31.532082 6.8621955 -11.063872 22.57558 5.1483583 3.7027907 -18.04884 8.591621 -4.1844645 -0.12352884 -9.437013 -1.4069902 -1.6342964 17.245077 -3.4584131 43.66464 18.779984 -4.4504805 21.345573 6.9605503 32.778255 -1.6208184 -2.8260086 22.595072 -7.3494163 -7.990425 9.275921 -16.55469 10.193598 12.822256 -16.145367 4.1594954 15.016297 4.9554906 -0.23396121 -10.977444 2.440632 12.153992 -27.367527 6.332877 -6.164423 -11.818649 -37.418266 19.545918 0.5526731 8.004118 -26.17451 -15.796721 -12.097694 9.665375 15.34273 -10.691581 17.988426 8.46481 23.45967 -4.813511 -4.650361 -0.08846926 0.017516658 12.884002 -4.708034 -3.9674056 17.159195 5.6654716 -2.0579438 -5.363875 22.526854 -0.8059403 -27.941126 -5.714537 12.832113 2.2595382 -9.702563 3.5174403 2.5679176 14.862848 -17.570602 5.9904137 -0.7070226 -3.1376545 28.786901 -19.64945 -9.280774 15.823682 19.432236 18.971766 17.561802 8.9962845 -22.486887 -6.5592833 17.28315 -38.53941 37.843376 23.270388 -23.471563 18.630457 4.4224405 13.992982 -31.287794 37.554188 41.383266 4.698059 4.5226464 -7.2370486 43.326996 25.664831 -16.218534 -3.5894613 5.906338 14.621513 47.55839 -26.672106 -13.127979 36.04911 -26.67749 2.4338217 14.185004 8.241999 -24.395302 12.627142 3.718515 8.120892 36.509613 23.0266 44.70219 -10.420255 -41.46419 -0.14840856 -20.415255 -6.66895 13.565215 -5.927489 54.61363 17.078926 -25.577501 4.8231773 15.312069 25.609497 17.927736 -4.0308204 -8.375024 -2.6087718 37.68757 35.07936 -12.326002 -14.6596775 -17.814896 2.9013638 -21.261055 6.0301747 4.5768576 -3.8037615 2.3998709 -12.246838 10.771924 2.9826074 17.316055 13.146807 6.6200695 8.561413 2.4954882 12.788606 6.7854266 4.8375664 6.184873 4.0719123 -2.4917624 -3.41591 11.655206 28.121105 9.587063 -3.1219544 -1.451021 2.0108848 0.23639104 13.512811 5.4896817 -7.558147 -12.068749 -6.869723 -9.326173 20.478985 -8.666909 -0.51321626 13.754318 -8.69717 -3.338945 6.0628357 -6.1214323 20.619839 -13.615669 -14.2724495 -19.590036 11.8249035 1.0180236 17.36948 -1.7771544 5.427394 -1.5401878 -0.64127636 0.37982205 1.9046452 18.50661 -0.9608549 -30.946404 -12.706935 -1.2571512 0.8822261 2.1489685 -11.2996025 19.157957 3.9197 1.1451094 -13.744929 -8.307466 -0.06159486 10.68217 8.709726 -8.344327 12.404208 9.377886 10.79299 4.14111 -27.522839 -10.13629 7.279826 -7.872437 -16.009563 4.009689 -5.412037 5.046878 -6.4214573 13.42071 14.401169 25.29335 -11.216447 1.7098806 -0.36382055 2.6703062 4.5736074 32.230293 29.066563 -6.317685 -14.104987 15.801765 14.300615 -4.24817 -0.4580537 7.6521835 3.7994146 25.067183 -17.056633 -10.610299 -3.1193266 25.989454 6.761201 19.541426 -14.098045 37.90123 -10.402891 7.5547442 -36.52098 -9.16582 -4.9372325 20.177494 9.830371	D-GalNAc-(1->4)-D-GlcNAc-(1->3)-[D-GalNAc-(1->4)-D-GlcNAc-(1->6)]-D-GalNAc-ol is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two D-GalNAc-(1->4)-D-GlcNAc moities attached via (1->3)- and (1->6)-linkages. It has a role as a carbohydrate allergen. It is an oligosaccharide derivative and a glucosamine oligosaccharide.
53262305	-6.993607 44.415222 19.797674 -10.320172 2.3951223 -103.85897 9.219711 6.1897554 58.220627 27.689571 3.792572 -32.574734 -42.49214 41.28796 29.966295 -22.591516 29.973799 -38.815395 -132.78064 54.018394 -30.987736 -76.66052 -61.19508 -34.947716 -54.562675 11.451187 12.990741 48.505585 1.0387619 -34.432274 8.387118 -6.8712983 16.768726 46.870453 98.27888 3.598772 -23.14708 57.14481 8.83905 -2.5213675 -51.661446 15.493935 -13.037945 -4.1625986 -26.61026 5.0159416 -3.4420629 35.242214 -4.6062355 106.684654 45.15668 -20.043888 56.385864 15.194288 82.23289 -4.192143 -21.987398 41.275787 -23.009312 -19.660969 23.635761 -45.08182 6.6577067 43.24521 -31.730955 1.9006939 22.358274 14.973405 5.736603 -38.07368 8.106188 28.731749 -60.61883 28.999035 -0.471546 -28.381563 -90.60296 63.275646 -3.0258455 8.5955925 -49.08738 -34.56158 -27.055105 16.863424 26.118193 -9.679597 50.730755 12.788714 48.14458 -22.733892 -6.8319616 -0.14312896 8.907927 12.903185 -9.577375 -26.477552 49.7426 13.599051 8.150434 -17.537483 52.59501 0.608485 -74.926285 -7.0631876 37.35199 26.493103 -2.62557 5.4228177 16.072067 31.379145 -41.264942 32.109753 8.829924 -11.93809 71.50292 -48.790512 -28.058214 25.794415 58.811806 51.09733 59.598095 20.01062 -57.292953 -11.318271 31.637642 -115.71519 89.84662 50.32952 -63.182156 49.44282 8.441562 15.296286 -68.251274 85.68144 117.11949 21.066322 30.391161 -10.983399 92.337654 75.474174 -49.46779 0.54203266 16.593271 28.42074 118.014404 -60.61873 -40.953426 86.963745 -78.362816 16.075298 43.795673 20.517677 -64.54747 23.981165 0.77768624 32.590748 96.92303 66.15957 112.70219 -27.047956 -102.307686 9.555523 -49.066185 -11.8311825 33.20639 -14.985752 144.23686 46.101723 -59.447445 1.7347109 45.52757 67.61666 39.784603 -12.009491 -22.623817 -1.0652373 78.12219 68.01845 -19.0382 -15.708925 -53.68373 13.2202835 -55.53808 -0.7988901 17.487936 -13.792205 14.787886 -41.35037 17.213411 -3.8366847 33.01312 43.102776 15.108527 28.027016 4.218421 40.12907 14.779627 4.2607055 9.426391 16.194548 0.52014303 -6.975009 35.09439 73.45435 29.316662 -7.3773303 -13.132656 -0.9869869 1.4302809 45.377182 4.65859 -10.984664 -41.07099 -30.092705 -24.572384 38.92109 -8.221558 3.397401 36.35617 -33.527397 -16.121288 -0.84354913 -8.013117 50.91474 -33.80496 -44.772217 -54.37518 16.507345 24.215618 25.780867 3.367556 17.30716 10.361659 1.4512255 -8.295329 6.6737976 64.62541 -10.475034 -73.48323 -38.642822 -17.850578 -4.3558455 -0.58348507 -16.02772 43.61591 15.946395 4.521416 -38.155113 -14.65311 -1.9453653 19.497034 15.296692 -28.36803 28.53949 35.96755 41.371952 3.0161066 -82.25177 -37.345276 16.81191 -38.43636 -40.953297 9.353799 -6.4028544 15.953383 -16.249811 40.45602 27.827353 50.74929 -13.30978 -0.23227596 2.7008066 10.546157 1.331475 80.7217 79.80609 -7.945655 -37.297497 39.98013 30.900019 -1.912543 -10.018756 -1.0064123 -2.3173256 56.128006 -47.11842 -30.036764 -25.250196 69.4753 22.626043 29.45278 -24.591856 90.455246 -6.5446424 23.772562 -76.96994 -12.370319 -13.115944 43.56764 22.935234	Alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9GlcNAc2Glc branched dodecasaccharide alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
25201489	-2.5487728 2.9759626 -1.8245533 -3.1155064 0.15313114 -8.60733 -5.723184 3.1856105 -0.36463737 1.1026769 7.848113 -9.123471 -0.2382135 12.246729 6.8853035 -1.1634436 4.8864055 -0.4541109 -11.685985 4.9169044 -4.2628508 -5.932622 0.33494616 -5.997678 1.4535514 -1.1261219 -1.417183 7.8113985 -3.0042806 -2.7123456 -0.59631324 -0.5778979 4.874148 3.2946527 0.87463117 4.6254086 -0.14228132 2.2154262 1.3822638 -1.4909594 -0.8443234 1.6325029 -1.0951374 -7.5449767 3.179404 -2.2797112 8.411874 -4.3657002 1.66216 6.460503 6.6284313 -0.3615774 2.8014734 4.890569 -1.7032592 1.6414661 -5.8615985 -5.614161 -3.8458276 -1.0904179 -2.9988425 -2.1909301 -2.9547803 0.296086 -0.4874478 0.0084165335 1.377544 2.114273 -1.6371045 4.7269406 3.4684234 -1.7480944 -0.7240982 1.287857 -3.1622636 -4.639177 -6.80001 10.786125 8.424129 7.5363126 1.0006806 -5.6546392 0.04678598 -0.6808675 1.184068 -0.96000177 -0.74723685 -2.4380074 9.980123 -4.1478763 -1.6321434 -7.1829977 -0.4955374 -0.8974141 2.2367284 0.9867494 2.173566 -0.3076967 -4.9579206 0.9531698 -1.1101944 -7.7439804 -7.642576 -2.6783748 5.384877 1.9928874 0.43563914 -5.0308347 2.8785546 -0.85320544 -5.150041 -1.6128721 -3.106257 -0.7570353 8.173681 -4.124069 1.5720229 -1.783799 3.3801596 7.5881424 4.7634063 -0.10190158 -5.2180233 -2.8720853 8.395525 -6.87202 4.813803 5.863886 -4.697556 1.5721493 3.6190329 1.5781792 -8.055899 1.1915228 10.441283 6.3659277 -1.9450586 -4.9186897 3.2993352 8.008309 -2.984632 -2.283541 -3.0575268 5.613729 11.058503 -6.5515037 -1.1180115 1.1228958 -5.6649895 0.1757083 9.212571 -3.619061 -14.508029 2.6372566 -4.157429 2.316293 5.994943 0.8151326 -0.07035215 -8.144379 -2.6078205 0.26633847 -1.8157247 -3.5733616 10.892526 -3.8454018 10.961857 4.9371123 -2.7498422 -4.4306145 0.9428692 2.5711298 6.730368 -3.211244 1.7435906 -1.706474 4.8384557 0.3200134 -3.938063 2.9144611 4.6776395 -2.036044 -8.855939 -3.721467 2.7886147 -2.065249 -6.454981 4.225648 -0.43097538 0.7745114 5.3847456 -1.6074251 0.70184124 0.8279363 -7.545687 -1.8319573 4.0101795 -2.3821483 -2.400822 -2.1793418 1.0976282 -9.073784 1.8491529 3.1856508 -0.4614186 0.025017418 -1.2211668 -1.9845297 5.315114 2.3958476 -3.2402034 6.6310763 0.6014088 0.4166292 4.620551 1.1994652 -1.0713569 5.4676843 -1.4468334 -3.9508643 1.9349902 -8.951245 -6.376652 -2.4516249 -5.7241406 -0.97949046 9.469994 -4.029875 2.5016863 -6.1359043 3.7002594 9.649648 3.1089904 -2.4519687 -4.5596805 -1.2922864 -3.011261 0.69218457 0.35907125 -2.4822137 0.9281968 -6.4801292 -5.3806148 -0.01211305 1.8018249 -2.2933755 4.666271 -0.12653479 -3.2506964 1.6044694 0.2093868 5.420371 4.756752 0.22597104 -4.422732 -0.963142 3.2371793 -5.7951803 1.9326918 -7.5556855 -0.6675178 -5.767993 -4.9705415 5.5135417 -7.7090874 0.04305324 -1.5516484 0.93803924 0.32671362 5.290693 4.8620634 -3.0249436 0.13145924 11.317013 10.739142 -1.6538403 5.3512044 5.115535 2.5561254 -1.202378 -9.430839 -7.60552 -6.222135 7.144432 5.381128 -5.333193 3.9384463 -0.14588332 7.5009375 2.1528625 0.94576854 1.4232146 7.7527013 -2.7244291 3.2565935 -4.640394 2.3428245 -1.2085987 2.4737377 4.7511725	Kaempferide(1-) is conjugate base of kaempferide arising from selective deprotonation of the 3-hydroxy group. It is a conjugate base of a kaempferide.
3035040	-2.8215427 4.910712 0.8363246 0.2658998 -0.4172641 -13.600178 -1.1101729 -0.42146093 3.4070618 6.193355 1.5600933 -6.81429 -3.5611982 6.967851 5.429064 -2.3269227 3.5813785 -5.6944203 -18.245209 9.411443 -6.797599 -8.117183 -5.973509 -6.356636 -5.951847 0.56517506 1.5447211 6.5400863 -5.0346766 -5.0682764 -2.3272512 -1.2344269 -0.5347717 8.239543 10.302867 2.9387865 -5.5475307 8.586101 -0.114919156 1.059855 -5.2079034 0.11546147 0.52809966 6.452879 -5.341427 -1.48509 2.4938095 1.3081847 -2.6099646 13.22072 5.5751843 1.3930597 8.894806 2.725413 8.041608 2.2364736 -5.2093787 6.7807097 -1.2464447 -2.99745 3.5737631 -7.9478383 0.8635625 6.1867037 -5.287946 0.51486367 2.0613458 1.3375405 -0.4677803 -2.96347 3.696901 2.4359677 -5.1433496 1.8703433 -1.5618081 -4.2585998 -12.282328 8.336192 1.7381952 5.338413 -4.3572087 -4.5677977 -1.7257253 5.1582413 1.7999344 -2.6368082 2.0773735 2.6383574 6.4289804 -1.3828384 -1.1121305 0.018535137 -1.2550946 3.907341 0.8586448 -2.2266335 6.040339 -1.2117746 -1.1105968 0.10178876 2.3074698 2.0204854 -9.606035 -0.12328641 4.67696 1.637545 -2.2537448 2.0071244 2.2851782 3.4949043 -8.727012 1.9257258 -0.56366616 -2.7852192 4.3915086 -4.155008 -2.4273295 3.5237012 5.0755444 8.1833315 6.7530723 1.87857 -7.1410327 -5.176183 5.5225606 -9.610501 10.455368 4.4385705 -7.0942574 5.62842 2.524589 -0.070712 -5.328366 8.998551 9.51488 -1.9657304 2.8474371 -3.1277423 9.261768 5.6946783 -7.621775 0.3032499 2.5665631 3.221723 17.436876 -3.5823212 -5.495126 8.867133 -7.9832563 1.874177 5.304014 -1.8670341 -4.8918815 2.3294647 1.5496004 4.0434985 7.5232334 6.6339545 12.394175 -2.2479866 -10.504558 2.3823779 -5.1932263 0.10788769 3.4365506 -1.4635906 16.04099 4.4869523 -4.321109 -0.16617486 3.8213282 8.075186 4.613067 -1.7852687 -2.1026747 2.9815004 11.883456 9.017389 -1.9557827 -3.670707 -3.865061 3.8050961 -5.05365 -0.50804645 3.399951 0.23904106 -1.4065483 -5.431576 5.618232 1.2152491 7.603543 6.449553 2.5894697 3.2511525 -0.7897224 4.613069 3.5629342 1.6554372 2.766305 -0.68322116 -1.8640115 -5.260395 6.530615 7.2497225 3.2432916 -0.69145614 -1.5097485 -2.0360842 3.7196152 4.7047815 0.020775948 0.70272326 -2.9647946 -1.632137 -0.9923862 5.640223 -1.8980768 -0.8483671 2.8285847 -5.6295004 -3.7630115 0.32430735 -0.53424245 6.6734915 -7.633319 -4.9970536 -5.447986 3.1850927 2.1663947 4.3382096 2.4565725 3.687794 3.0870585 0.9510033 -0.9018445 -0.92169225 7.667793 -0.6531876 -10.108346 -5.2675953 -0.39796698 -3.8630338 2.1364827 -3.2711446 3.7670736 2.6214862 2.584234 -7.7307444 -3.2947214 0.64388883 2.4576044 5.2254877 -2.033243 3.448095 2.476069 2.9676104 3.39146 -10.026556 -4.608952 1.3117632 -1.0570135 -4.7933106 -0.6723798 -3.355187 -1.2009294 -3.140292 6.278562 4.1719537 6.7090807 2.073526 -1.5041971 -2.1668832 -0.5559906 6.4537754 10.535093 5.2560425 0.9521544 -2.5289357 5.8034434 -2.1161606 -5.4616547 -2.6123264 -2.3249178 3.0866032 10.016769 -6.408512 -0.3729604 -2.1126597 10.195842 4.656036 7.0167503 -4.2058473 12.004743 -2.0009286 1.564112 -7.0276623 -0.909652 -0.09638916 7.7140307 2.4283547	Epi-progoitrin is the stereoisomer of xi-progoitrin that has S at the carbon bearing the allylic hydroxy group. It has a role as a plant metabolite. It is a conjugate acid of an epi-progoitrin(1-).
659759	-1.000216 5.5188627 -3.4106455 -4.1850286 1.5116317 -6.7296915 -8.205023 3.706644 -5.2918816 3.9431267 6.7423506 -5.93626 0.1759875 5.4030037 2.7557473 -1.899561 2.5713127 0.73796105 -7.1940017 4.759235 -7.012455 -0.23615539 -3.8635755 -5.957861 -0.19480725 -1.0321553 0.5837398 8.787198 -4.471819 -4.4949675 -0.05075992 -0.44361645 1.8741014 5.05757 0.6595411 3.261602 3.0849621 2.269988 0.40875113 -0.4667092 -3.8288932 3.6357195 5.934152 0.15012799 -4.031542 -2.5356686 8.403348 -4.702102 -3.6173499 3.7917798 6.6179566 1.1704428 4.2358594 2.1907215 -2.6496634 1.2241186 -3.127395 -0.57321674 -6.156696 -1.7700818 3.5119624 -0.8768711 -0.518178 2.4179516 -4.3212843 3.3161976 -0.043534406 0.80993414 0.6557082 1.5127397 -0.22666948 2.9249797 -2.157755 -0.71622497 -2.0931618 -1.5537176 -5.9391217 7.556008 7.610259 7.7109323 -0.47066334 -4.486226 0.23768587 3.8783393 0.32595414 -4.2155643 0.94052374 -2.6121707 10.790634 -3.0358548 -2.3772318 -6.7499537 -3.4295235 4.389634 -1.5880322 4.314624 0.9064684 -1.6613595 -7.2233424 0.53200597 -3.9438353 -4.596589 -7.704095 -1.5557251 4.6642404 0.6400163 -3.8303447 -6.613857 -0.3204983 5.19764 -6.840222 -3.4336753 -1.6018155 -3.0036914 7.9316096 -5.0649147 4.3664756 3.7573001 2.273749 8.511007 0.6548964 -1.5475554 -5.3305387 -2.787395 9.848595 -6.8796377 9.656548 5.4524765 1.7661849 3.7869382 5.3020616 2.3736904 -10.2014065 6.2095885 7.3026114 2.0556402 0.71443003 -5.2801833 4.0527334 6.9371986 -1.1315224 -0.9294056 1.9161296 4.532306 9.64602 -6.265078 -4.3895283 6.321187 -6.486287 1.2356323 7.3460875 -4.368177 -7.5424385 0.26720786 -0.29419294 -2.7741613 3.5429013 -0.43508875 3.459196 -6.810124 -2.9401414 -1.3210344 -9.474616 -1.9981923 1.2159452 -6.9494443 11.312547 3.8971841 -5.030488 -4.7378006 -1.4866189 -2.3923478 8.0240755 -1.2586298 2.1246204 -3.272516 3.250078 3.7575374 -6.1382866 0.16363771 6.1547213 2.1414313 -5.3648596 0.8108726 5.5105553 1.0590079 -3.8712916 2.1720116 -2.8503902 1.0744033 11.136754 -0.3708528 3.559174 -2.7907302 -4.8645153 -2.8667715 3.513461 -0.51338536 -0.077169 -0.28181747 3.5726185 -10.651013 2.9154568 5.315084 2.015636 6.356444 2.300041 -0.27098018 5.932275 7.892693 -0.5875973 4.8263583 0.7883028 3.679449 6.0628386 2.654992 -1.6193155 -1.0734702 -3.6218727 -0.9820707 4.910607 -9.10377 -9.022908 -4.309414 -4.248223 -1.0899407 4.5478997 -2.2868898 0.49897888 0.15737885 -3.0518117 7.2694225 2.0141091 -1.2760724 -0.9233433 3.491983 -2.4666183 1.5249172 0.17005017 -2.364282 -0.26482454 -5.9473143 -6.119403 -0.18022186 -3.609511 -1.8118298 6.953676 0.7674279 -6.261519 0.92381316 4.101159 6.9333105 6.6887126 -0.61966705 -7.005236 2.572125 4.9171596 -5.5510564 -0.0921179 -6.1353803 -3.5532267 -1.7958232 -4.0607915 4.445477 -7.6020784 -3.1327002 -3.4591353 1.9524578 3.4895215 5.976666 1.5799669 -2.0911524 1.0522158 10.006409 12.180085 -6.9710045 0.9348534 1.9468088 -0.5321851 -1.281385 -10.267809 -7.1132016 -4.5620427 7.164648 5.6102204 -6.932769 3.404789 -2.8135865 6.040347 -0.62429166 5.935984 -1.5004243 8.523479 -2.3657615 0.59059465 -6.7294445 0.5572647 -0.31297305 1.328275 5.0251346	N-(4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(pyridin-3-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent. It is a sulfonamide, a member of acetamides, a member of piperidines and a member of pyridines.
131708330	-10.954605 17.882988 -1.180201 3.6175225 4.330328 -74.17308 3.5392022 6.152511 31.895927 14.775972 11.181001 -19.923565 -29.213354 21.031857 29.167551 -19.920967 6.034584 -22.329588 -70.849655 40.86418 -35.83232 -40.840797 -24.309654 -19.197092 -20.660482 0.29440925 4.5075564 21.004679 -14.739524 -10.746364 -5.1096096 -1.4396795 5.2454867 38.949226 37.544792 12.661448 -16.343782 34.609776 1.0755851 -4.7672 -26.281082 14.340401 4.5868406 12.508701 -16.818823 -3.5703163 10.115021 3.5919814 -12.43487 62.1553 19.872486 6.056172 37.850246 17.566143 31.600971 16.961683 -26.88008 28.468397 -15.673461 -12.473869 22.540695 -20.6428 -1.5811126 14.18486 -33.56318 3.8409834 16.053743 15.688737 7.6470475 -12.398538 11.349216 1.35511 -20.730618 8.192588 -5.9220195 -30.00082 -55.6155 42.89171 16.268387 27.76276 -14.036378 -26.15073 -12.59156 16.712425 13.185492 -13.513912 -0.83014697 14.8665905 27.971407 -6.2835255 -1.069953 -5.39604 -15.9278965 17.068611 -4.824159 -12.084596 40.700428 -8.495597 -4.0458856 -1.2541778 3.662575 0.0756059 -46.509804 6.4936633 26.79801 8.915422 -15.285039 -9.868921 7.373669 10.471904 -46.318905 17.683277 14.479277 -10.137092 34.18228 -18.589655 -5.1369944 20.766722 20.903072 41.751118 35.491447 9.430796 -36.927086 -32.808426 31.368876 -46.14481 55.82878 12.310605 -31.559956 23.856325 6.826579 4.104116 -25.83383 49.810062 52.493504 9.707897 27.808027 -18.032837 37.725056 37.698563 -28.999596 -6.161279 7.5913196 6.830552 71.8419 -18.646046 -28.582375 44.630154 -25.214447 0.19529837 32.621384 -6.792993 -3.7610927 -4.5747375 0.9485105 20.151794 50.972836 15.188261 47.947018 -6.8184648 -45.052242 2.4551928 -32.414894 14.665622 14.828292 -13.113209 75.39783 15.674627 -42.030895 -11.241073 34.09193 30.1275 29.711721 -3.8683112 -9.7634735 8.876035 46.14379 45.026466 -9.404073 -7.4233146 -25.24378 26.733717 -32.561535 2.6447265 8.927119 5.392777 5.6160326 -16.287914 18.004559 0.42291522 25.546553 22.897858 21.954933 27.534554 0.24397494 3.368674 23.959316 3.7088797 0.137966 -0.19239293 -11.539453 -26.937565 31.233252 47.96004 16.950008 9.322618 -3.828118 7.2623863 6.24613 35.10347 -7.528024 -6.5210934 -23.288525 -7.740401 -0.49457055 20.834322 -4.797191 -12.61812 1.87411 -20.014166 -19.925179 -5.8687963 -18.022558 28.01488 -9.180296 -38.119816 -22.497963 24.225239 17.08395 18.149998 1.3506814 27.674828 7.989259 9.148807 -5.2027383 4.7402253 35.318535 -0.22816508 -48.228317 -19.692234 -7.807278 -8.754076 -6.306298 0.56138265 10.017342 4.776329 23.286966 -28.615189 -15.69425 -12.932923 7.665878 16.799122 -11.203043 16.286345 0.877344 18.542698 5.7185397 -42.8204 -10.817185 10.232563 -13.129558 -18.932594 14.607576 1.7929494 -0.4236754 -26.474419 15.786378 20.514017 20.550756 6.0805006 5.2076774 -4.4658237 2.2336392 22.29374 50.36145 26.963247 -2.8038821 -22.282328 29.327991 7.203838 -12.790062 -10.272601 4.972214 18.007683 46.116047 -37.885544 -0.7387225 -11.250432 45.2064 12.468675 33.32711 -32.98855 54.2354 -9.742983 3.6505945 -40.39325 -10.17706 -15.485825 36.52268 12.820287	HP_dp06_0003 is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose groups joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNp2S6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S6S(1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.
8763	2.0202436 5.557033 1.9731112 -4.6944003 -1.778436 -4.7837524 -2.731729 2.0985718 -2.9126976 2.4137154 5.6012335 -2.9923592 1.5281249 -2.6561365 -1.6938349 -2.0347984 2.1959848 2.2763674 -6.1002827 1.7603233 -2.288155 -2.0613592 1.3639474 -3.7956047 -2.155494 -0.961752 0.19129845 4.8884587 -2.6512284 -6.0224953 0.83186746 -4.4837503 -4.4492636 3.7142644 4.5138464 3.276516 -1.0506135 6.350555 1.2536387 3.7294202 -3.0069737 1.2742176 -0.80993056 -4.850324 -4.4067535 -0.38411808 -0.8188757 2.683829 -1.212704 5.334661 6.3399096 2.0636997 1.7191254 2.8630676 3.1455288 -1.5691848 1.8315814 -1.4735786 -2.7093532 -1.5831249 -0.22135404 -5.4458723 1.4758984 7.313744 -0.3210495 2.8407245 2.8279095 -1.268942 4.904146 1.5885358 -0.83604425 1.4121033 -5.3296747 2.5271053 -2.0322115 -0.30393726 -4.779118 4.4731708 1.3947855 3.330545 -3.4143999 -1.0659106 -1.6192118 4.0008755 3.3179178 -0.83580685 2.0795393 3.8641174 7.9423833 -3.2172089 1.1723272 2.0256395 0.7883545 2.4384565 -0.55235136 1.835096 4.1286826 -1.0630544 3.6136086 -0.6434638 2.6953027 -0.74241555 -2.5796132 -1.7713308 -6.557963 -0.47658205 0.04165721 -3.4576054 -2.1308267 6.5992565 -1.7149274 -1.9281918 -6.4865303 -0.60266244 0.7770853 2.3898017 -1.4199448 3.9604778 2.1754565 2.0269282 4.527514 -0.6639406 -1.7705255 -1.807183 3.4031196 -8.197089 6.8793087 8.195703 2.7269826 5.838654 6.461487 -0.4717322 -5.8539605 6.9141574 5.5331817 1.711221 0.105299026 3.1342628 8.888551 3.3779383 -3.2644868 -0.5777056 -3.8398135 0.60988283 6.7685623 -9.824652 -1.2646645 5.0879993 -2.7351625 1.9711419 0.4104988 1.6681399 -4.89015 0.41266763 -0.5462758 0.92122775 5.1109886 5.8129 9.461057 -3.194275 -8.78593 -0.23141807 -3.567315 -4.7817965 1.3852534 -1.8215215 8.298369 4.714204 -8.027681 4.141523 5.121514 6.3915215 0.6151989 3.1546485 -1.86317 -0.6236311 8.6814995 6.0218987 -4.7712493 -5.6821613 1.818961 0.45246637 -4.604774 2.9560366 2.4433782 1.4227412 -2.6006558 3.3047266 0.88220054 2.3027291 1.8971337 7.0567365 2.3617692 -0.38939583 1.3146929 -2.5139923 5.4719486 4.1295595 0.31862268 1.6274382 -5.159267 -1.004027 0.6143661 4.3683643 0.41691107 -0.30302012 2.4222 1.6380169 0.5534816 4.535821 -2.8658392 -1.7922156 2.9108126 -3.5385995 0.96730405 2.1488917 -3.3618581 -3.2052515 5.788394 0.8637178 -1.3900219 4.66798 -5.2103105 4.323928 -9.675082 2.5491824 -2.5836644 4.008626 -3.5323799 1.0775962 5.081752 3.0321057 -2.915825 -6.1331735 2.3914382 2.927648 7.5709243 -1.3047905 -5.416431 -2.4267192 1.2319195 2.3163908 1.8272915 -0.628777 1.5208836 -1.9784218 1.1432745 0.35451478 -2.53308 2.2212348 4.2867455 0.7586423 -1.30596 -3.1549187 1.3659354 -1.7218591 3.0371594 -2.3370566 -0.27190864 -1.1276674 2.2115848 -3.1314285 0.120286345 -3.3944993 3.7661738 0.06486826 -1.0753951 -0.38624972 3.619881 -2.7455869 -0.96552354 -1.8889445 2.5448225 2.6210656 4.361196 5.0302224 -2.889412 -4.3106823 3.5861974 -0.032279126 -2.6867177 0.5868512 -1.1021309 1.3168254 4.717361 2.6554425 3.1953294 -4.897441 2.3164132 0.7812258 6.8321247 0.66858387 6.7203655 -2.8282018 2.642731 -6.7911415 0.488901 -0.9556775 1.6383659 4.9082174	Tripropionin is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by propionic acid. It has a role as a flavouring agent. It is a triglyceride and a propanoate ester.
136666737	-3.5589144 3.7212253 -5.391847 -1.2522584 0.6636414 -10.035427 -9.81924 1.5282965 -5.152807 5.715641 9.746895 -9.979383 0.21955596 10.78515 8.353026 -2.0060265 4.1383286 -0.47847056 -15.489967 6.171094 -5.8415723 -1.6088058 2.8072891 -5.5284333 1.4292189 -3.2362463 -1.8618937 8.231066 -5.3022594 -5.3486166 -3.880276 -1.079201 2.7723446 4.29079 -2.5493183 5.332593 0.059113376 3.3984616 1.1808121 -0.87903994 -2.8215306 3.2163968 -0.724528 -3.2236052 -1.1913084 -3.956588 10.940763 -7.9545302 -2.853205 4.889672 7.0028105 0.93972194 5.017468 4.8694425 -1.8419847 1.1744576 -8.742698 -4.272607 -7.3970866 -1.9545127 1.9784561 -0.68736213 -1.8701503 0.57859755 -2.811648 1.4765518 0.25037688 2.6025443 -2.1109533 4.3625984 2.5938451 -1.0451735 -2.3646715 1.9137294 -3.0971406 -4.312768 -6.787255 8.222348 10.46948 12.3230715 3.027509 -7.0640707 -2.4310281 2.2991657 -3.3729146 -1.3739749 -1.1523991 -1.9526558 9.724797 -0.51496196 -0.79206127 -7.1516986 -3.6468272 1.6209959 2.4012694 3.2737844 4.246926 -2.7035923 -6.536586 1.5464598 -5.58393 -3.5013225 -8.035397 -1.6701375 5.6069536 0.17593518 1.2268385 -7.99531 3.6910107 0.08326443 -8.774418 -1.4679202 -5.3367443 -3.2276514 8.39178 -2.463282 4.7786336 0.32158872 -1.1977178 8.235673 4.349255 -2.8184555 -6.292124 -4.5935283 11.027182 -5.6869187 4.943108 5.8937263 0.4399636 3.7987378 5.3134103 -0.5248292 -6.78497 2.4854321 4.733271 1.3903633 -1.7369905 -9.795103 -0.053581014 6.5667834 -6.7239056 -1.7422106 -1.0110039 2.565394 14.114401 -4.395532 -3.5305076 1.8886495 -6.905222 0.46983606 12.350128 -8.259367 -11.32714 0.16984746 -1.8117619 2.2869008 4.312879 -0.6717948 0.6219571 -6.267543 -1.7802447 -0.6134076 -5.844745 -0.27086502 9.149426 -4.105775 11.46324 4.295813 -4.472379 -6.4675064 2.2560444 0.16493103 8.144118 -0.86990124 4.506959 -1.545783 7.9792457 1.9583673 -7.773798 -1.6704879 8.533562 2.588033 -5.7559853 -3.7629585 4.543864 1.2096539 -8.616849 4.7337923 -1.0782574 0.57098633 9.614637 -1.0290468 1.9963133 -1.3367453 -8.651444 -3.1446142 5.1246095 -0.9315068 -1.9669074 -3.7192054 0.4480943 -14.815702 4.5840297 4.407897 2.8029435 2.4428694 0.50717217 -1.6025693 9.967023 5.2409344 -5.5339627 10.24006 0.75448215 3.0003753 5.694875 1.9341053 -1.9747895 4.493264 -2.3437045 -4.573564 0.8450295 -11.989124 -5.5576115 -3.4628158 -7.4450374 -1.3120397 10.647662 -3.0209856 3.2746754 -4.430002 4.265087 12.811863 1.542908 -0.44562548 -3.7417624 1.8059301 -4.1394935 -0.4497547 0.4401653 -2.7175968 1.7691816 -8.407298 -3.153163 0.937585 -1.8358934 -1.5794783 7.6113157 -2.1846023 -3.0531068 4.628774 -1.0387328 7.8109293 6.713416 -1.5039454 -7.5737276 0.20335583 2.0456452 -5.865692 2.6119735 -6.558658 0.6912286 -5.590352 -5.2701983 5.000334 -7.790198 -2.0484614 -4.7234325 4.4128923 -0.47008586 7.886975 2.9731882 -3.9689546 1.4844996 14.41507 12.470149 -6.33046 5.8187346 7.0771914 3.9503539 -1.7847247 -10.600331 -11.216429 -8.338549 8.322032 9.687859 -6.5796137 10.636588 -1.2910359 5.9549 -0.16662712 3.7337832 -0.10365713 9.040495 -3.32895 2.78455 -3.5187235 0.3704632 2.5831082 4.3892727 5.19751	4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid. It is a conjugate base of a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid.
33635	-0.13889629 1.1416641 -0.9977923 -2.9957712 -0.9494173 -2.684466 -0.21899945 1.8559765 -1.6483696 0.86620116 0.8763203 -4.863791 -0.15338545 0.010475904 -0.93272597 -1.8339801 -0.23330012 -0.31375098 -3.591239 0.71223813 -2.8608544 -1.9511046 -0.95463157 -4.5220227 -1.1530205 1.4368684 0.64119047 3.9931455 -2.252514 -2.8171344 0.085846126 -1.9059222 -0.5471983 3.5513058 2.8826036 2.7591345 -1.7141924 3.907487 -1.3499498 3.2152638 -0.8850621 -1.7278402 -0.31454486 -1.4067628 -5.1318316 -0.3767714 -0.14891012 1.186809 0.1975373 3.105268 2.323202 0.9436581 1.8142354 2.8987317 1.2495849 -1.5000685 1.1564188 -0.7784177 -0.033488147 -2.040155 -0.76857686 -4.6972485 1.9545033 5.160232 -0.08936938 0.6621254 1.48356 0.7707084 0.9449195 -0.8790631 0.35932487 1.9303734 -3.31486 0.69647646 -1.2869116 -1.1908858 -1.6176578 2.1163025 1.0551676 1.947198 -2.1156845 -0.5239967 -0.819032 2.9839296 1.2711322 -1.4464825 0.4207033 1.2326144 4.624325 -2.0000727 -0.6590186 1.7579229 1.2866613 0.23691952 -0.024392925 1.1151779 -0.1280186 0.48705906 0.088130444 1.8339908 1.2817552 0.5074543 -2.0461035 -0.8309231 -2.2720613 1.3898377 -1.3946235 0.53560823 0.2241045 2.9721625 -1.8059145 0.104404986 -3.7645946 -0.778911 -0.59821737 -0.73062927 0.71334934 2.1959438 1.013735 4.012064 2.7370493 1.9722103 -2.0068057 0.39922938 0.06262847 -4.4080257 3.2763069 4.2975497 -0.35229534 1.003873 5.116776 -2.1772301 -2.7053688 1.2163756 1.87145 -1.0437276 0.6190378 1.71139 6.8287964 0.096655756 -2.9401426 0.054581612 -0.63684666 2.634957 3.7615445 -6.5920444 -2.3999128 2.9297888 -2.965663 0.56074584 0.13226366 -1.4003267 -4.455985 2.1196983 -0.6070048 -0.29752758 2.0340674 3.570045 4.8883505 -0.7944695 -4.073074 0.9559158 -1.5872837 -3.3009143 1.1581979 -0.8289968 3.3559237 3.0629823 -2.0875432 1.3871 0.50567985 3.4834528 0.011610597 1.1136891 -1.333402 -1.5477482 4.624563 3.3070424 -5.0247803 -5.5042834 1.8024952 -0.32454038 -2.0672185 1.3909546 3.2798674 2.0703254 -1.8938026 1.3800031 1.2858961 4.3123302 2.3893504 4.615034 -0.5330333 -1.5601324 -0.35531273 -0.20638451 1.5691489 2.929119 1.9897696 0.20637414 -2.5148287 0.32470772 1.116442 2.9843736 -0.6054484 -2.3044426 1.4384536 0.1835278 1.1003327 0.8395909 -0.3012324 -0.5028374 0.046224974 -3.027288 1.0105283 -0.5406016 -2.8412862 -0.7476289 3.0495365 -0.7242843 -1.4716696 1.6611129 -2.5626953 2.1017504 -6.456332 0.71668273 -1.3417215 2.0049877 -3.2670755 2.7203484 0.7701786 1.157502 -3.023862 -2.135048 1.406973 0.08650515 3.4327016 0.009801999 -1.5386199 -0.2623534 -1.4488304 0.5300416 0.9234283 -0.20061913 1.4902325 -0.16617845 0.35344362 -0.5648567 -2.3574288 0.79613245 3.093509 -0.16342291 -1.2610137 1.1892575 -0.09506525 -1.1517425 2.6606507 -1.4595972 -1.8900117 -0.67473626 0.8885225 -2.2811131 -0.89580655 -0.23412251 1.250165 1.3404781 1.0658836 -1.9228252 2.1654575 -1.5294619 -1.4188491 -1.7803447 0.96503717 1.7873617 1.5530249 2.549064 -0.46968392 -0.13740072 0.64659446 -1.9577563 -3.7137108 0.766542 -0.18277213 -0.32565534 3.2801607 0.48745888 -0.45507652 0.04286398 2.8749743 1.470826 4.357205 0.5793935 2.8972208 -2.051251 -0.66386956 -4.326537 0.7943687 -0.25040445 1.8284938 2.3342307	7-methyloctanoic acid is a branched-chain saturated fatty acid consisting of octanoic acid carrying a 7-methyl group. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid.
91828295	6.748494 23.228437 4.745758 -8.146587 7.098969 -26.518606 -4.215786 16.341862 2.2517254 15.325537 17.88038 -17.151638 -0.45833528 8.607823 5.997958 -8.80058 7.8754544 1.538608 -37.86736 15.010704 -21.380705 -19.282259 -17.923727 -20.659388 -18.0615 9.246194 5.102962 21.817642 -9.385775 -16.083187 0.5824274 -2.3588314 1.6611356 17.852093 23.105797 10.728478 2.749102 23.37445 -0.8269801 5.6837177 -12.716884 -2.2016323 -5.8962116 -8.285479 -23.065649 0.3556564 6.7331524 1.6312048 -2.3558102 13.121282 22.837149 2.2940724 14.658423 12.872188 19.463919 -8.015743 3.2783976 -0.045513123 -7.8569636 -15.431676 4.4168243 -17.288097 12.46609 22.015266 -2.8565462 -0.98258793 6.4793334 0.9566381 6.684333 1.980498 1.4077364 7.1182632 -23.028376 11.362396 -1.2353525 4.4707813 -18.410925 12.824433 6.9859 7.2187786 -11.253096 -9.186925 0.43085086 12.944731 3.096273 -4.040683 13.589231 6.8917785 21.713202 -13.042482 -3.2615404 0.025136894 10.002827 2.746211 -6.100132 -0.03503189 14.056404 -2.4734368 7.5793824 5.2728934 12.665823 10.132376 -14.427494 -3.0548422 -3.6993248 -0.39301366 1.043678 1.8697983 8.570135 25.132326 -20.026377 -3.3722527 -16.549356 -4.260857 13.804529 -2.8026085 -5.2304335 5.1749473 15.808339 17.09563 21.83275 0.22756849 -26.167124 -0.3895522 13.482109 -27.655426 31.788074 20.589901 -5.7986546 23.959145 18.220692 -1.7357483 -20.035109 20.87068 30.063707 -2.366743 8.776862 1.2718719 32.499653 16.657295 -4.3812704 -5.5463653 4.667555 18.758677 31.82618 -29.173756 -8.328801 29.971653 -27.382147 4.467041 16.526577 -0.46773133 -27.873726 5.9391527 -9.243835 7.294381 21.516487 25.261477 29.9557 -12.894675 -18.386303 2.90202 -23.48629 -12.721827 12.186778 -10.391489 32.592297 15.182973 -16.8186 0.7931556 7.4741454 16.258297 12.309848 -5.7470446 0.36624983 -5.2439833 30.27194 11.523369 -6.600108 -8.863961 1.7546349 -1.9274744 -9.376617 -1.5306325 18.906067 3.494649 -3.518008 -4.6221538 5.8279448 2.0421386 16.432953 17.299635 2.7942214 -5.534511 -3.7441087 9.722041 4.3725615 -1.2171781 -0.37187722 -1.1811026 -8.917696 -10.384922 13.656487 16.061838 4.80053 0.544818 2.4478781 -5.2222304 12.940305 12.847992 3.7345433 5.0704665 3.380877 -0.16079593 1.4443973 11.378817 -7.4491973 6.616268 15.946302 -4.005942 -5.356828 -4.9750814 -9.305929 10.664278 -24.500786 -8.617572 -9.418314 2.2284873 -1.0103048 1.416916 1.1100366 13.484915 -8.00169 -7.5676355 0.7822416 1.4320562 22.38987 -4.434948 -6.7225046 -6.9771786 5.069605 -0.77888 0.44518322 -6.821918 14.282841 0.11227075 0.5161901 -9.931161 -6.108223 2.9964547 17.784136 8.690419 4.7472115 2.65604 -1.9182794 5.969755 8.382041 -22.809328 -8.907331 -4.0062156 -1.6734103 -11.922592 -5.3880105 -5.0081644 8.3843155 -2.8255875 10.806981 -0.10079129 12.894598 -7.9564276 -1.842723 4.1932106 11.595913 -1.7506313 22.61487 11.319176 -5.1865873 -14.463271 3.7115 -0.21824588 -1.5508733 -4.9921336 -9.212479 1.2187017 16.49524 -7.44357 0.5387393 -7.430272 12.157876 -2.8086305 16.67909 -3.6219792 17.91998 -7.39411 3.8410845 -20.462132 -0.9031528 8.96379 7.7704077 9.092452	(3S,5Z)-3-hydroxytetradec-5-enoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,5Z)-3-hydroxytetradec-5-enoic acid. It is a (R)-3-hydroxyacyl-CoA, a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3S,5Z)-3-hydroxytetradec-5-enoyl-CoA(4-).
9543202	1.4884942 5.1972675 -2.0852988 -2.9384582 -1.1874048 -6.4272494 -4.712197 2.147683 -4.3491044 3.1469984 5.613379 -4.399828 2.685321 4.2237206 2.9992793 -2.415388 3.4904566 1.0902297 -7.436548 3.690785 -2.1320972 -3.8487747 0.755662 -5.5471544 -1.1842809 -0.6575824 2.0110872 5.9816847 -2.7578177 -4.081671 -2.796114 -0.44560602 2.5518534 3.6029549 2.313529 4.3607554 1.8640519 1.6334323 1.0816075 2.8401906 -1.4695834 1.6993837 1.2784387 -2.2333393 -1.5443863 1.3288796 4.9214606 -3.4592712 -1.7110533 -0.2114871 5.1160173 1.1994271 1.1923842 2.9767325 -1.7998265 1.0273577 -2.9483492 -2.1163976 -1.6484624 -1.6636523 0.05090149 -0.8521269 -0.23699212 2.4373183 -3.4541593 3.0584106 0.14927223 1.6808394 -0.32947266 0.31509277 3.22323 2.7150006 -3.70203 -0.94869834 -2.7192197 -3.5593143 -5.873091 4.464717 5.380433 5.98367 -0.24166292 -4.5574174 -0.12460095 2.056746 -0.1859445 -1.1277359 -2.5033011 -0.7898384 4.893644 -1.0390557 -1.5574311 -4.398605 0.20145667 2.972492 -0.5578848 1.1395242 0.9003212 -2.2227113 -5.7019587 0.05591844 1.2447089 -5.015563 -4.7512407 -2.746157 1.6062357 0.57135844 -1.2511367 -2.7650616 1.4653838 -0.07549474 -1.4248153 -2.1684728 -5.563889 -3.2962422 3.4955559 -2.3543139 1.320757 2.7069614 0.18305302 5.84681 2.4137814 -2.5730605 -2.112801 -1.7937107 5.175532 -5.2037945 5.1140075 4.5980535 -2.1204772 1.6033881 2.6854537 -0.33822206 -6.9924016 1.4663512 5.954627 1.2753236 -1.4389454 -5.017248 2.936403 4.1656237 -1.1820427 0.5994689 -0.16440861 4.1214557 7.420772 -6.390115 -2.6948073 2.5537674 -3.238428 0.32436606 4.697325 -3.491254 -7.290094 1.6543926 -0.26313168 -0.43848297 2.7435594 1.1330837 1.5692241 -5.9633617 -2.6797967 1.720302 -1.7124748 -2.141538 3.4559472 -3.1324842 8.224378 4.879742 -2.0514336 -2.9859772 -1.4283115 2.0050118 4.8891525 0.41210413 1.6571093 -0.80995476 5.128523 1.0053558 -3.988367 -0.17241183 5.7394505 -2.6557765 -6.7157316 -2.1328683 2.573012 -0.41803974 -6.41757 1.549877 -2.085367 -0.6114869 7.3563776 0.7225579 2.594876 -1.8479648 -2.8806727 0.07668382 5.660783 -0.774862 -0.4610349 -1.0528747 0.14887255 -5.3030324 1.4107858 2.4748282 -0.46937743 -0.56369114 2.0849485 -2.6894298 5.9829164 1.1114126 -0.28964382 5.578504 2.6383648 0.88476765 5.879334 0.29592198 -2.2583008 -0.54251766 0.09425251 -1.7447627 1.5463064 -1.8776594 -4.815442 -1.1995293 -5.231608 1.117377 3.7333212 -0.2695946 0.18135527 -1.3910046 2.8771772 6.0305543 0.6085031 -1.5160418 -1.7544254 -0.62124306 -2.703217 -1.2377983 -1.1254721 -2.4198356 0.24706872 -3.8734882 -2.4899168 0.014273966 0.12627813 -1.2101771 0.77292705 0.85462457 -3.1793535 2.6676521 2.4708703 4.342286 0.8658877 -0.109209865 -2.7837174 -1.1742542 4.114067 -1.963202 1.2845578 -5.8026733 0.32769635 -4.7897367 -4.8405495 1.2973254 -4.2877474 0.7149879 1.3924745 1.5360731 1.2606949 2.2615304 0.9880851 -0.20316684 2.0599146 6.9542723 3.5271645 -1.6619931 1.6483119 4.3189616 -0.7843009 -1.1283529 -6.2042336 -1.6583964 -1.9298851 3.2963612 1.1698546 -1.5177143 3.9316204 0.44068986 2.1846905 1.1141081 3.0271013 0.10286538 2.5842068 -0.98548776 0.7577192 -3.041649 1.382346 1.2130828 2.7498918 1.7615728	Cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has Z-geometry. It is a conjugate acid of a cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate.
91819876	0.31926292 3.400801 3.3037434 -7.2316313 -1.4766552 -7.9301996 0.6230703 4.586542 -4.0190244 3.361495 6.127598 -5.437031 1.5753851 -5.196866 -1.9121116 -6.5600634 -3.177807 -0.7141504 -5.3949046 3.793234 -10.363795 -6.4819098 -6.391265 -8.839954 -2.3707411 6.301166 5.231737 3.0514412 -3.480231 -8.247029 -4.3577943 -7.0654216 0.8901826 7.52111 3.549471 3.4402094 -1.2790402 6.393425 2.7754562 10.632722 -3.9842873 -5.7295227 -0.4078832 1.3229461 -8.365133 1.750494 1.3426782 0.6302693 -5.8896055 4.018603 8.882274 1.4738809 4.2979217 6.1204777 6.8634415 -0.6641418 4.9727197 -0.6070622 -2.3645065 -1.1369817 0.4751289 -2.7301543 3.8280978 2.7891402 -4.55328 4.36516 3.5906463 0.42424333 1.2683094 -0.43998665 2.3192303 5.335288 -6.630643 -0.96490884 -6.341857 -0.82929313 -5.2403173 -2.607353 -0.42842597 4.6745896 -6.4987063 -6.5083003 -2.7580068 4.036518 4.2219152 -3.6342037 -0.48364693 6.9212804 0.82691085 2.882074 -1.4598308 2.779156 -1.5177875 4.273773 -3.9555569 0.8038416 3.445383 -2.8325393 -3.234787 1.2148874 3.5443742 2.6132953 -4.063777 -3.3179033 -2.4317539 -2.873906 -0.85639185 -2.0576472 0.09399481 5.8068185 -5.794278 -2.4038596 -4.850659 2.1788392 1.0970529 -0.33783227 1.854789 -0.041012593 3.5415714 4.2595263 5.8903008 -2.6366425 -5.195278 -3.031881 1.7713426 -6.3049335 8.65403 8.137071 -0.15655944 2.3540018 8.722936 -1.2593658 -4.2803802 5.06728 4.063631 -0.808996 0.3818405 -2.8182511 11.669966 -0.7934215 -0.33485314 -1.266935 4.357654 9.501648 9.571706 -6.9247074 0.23453423 5.9938636 -3.4876146 0.50502276 1.7880718 0.7135142 -5.2247243 -0.74759454 -0.3726287 -0.2023434 6.244987 3.3049033 5.0190897 -1.7123365 -9.6592245 2.7953544 -2.8446503 -5.602047 3.1809645 -9.871526 7.5404167 3.9150646 -6.7515454 3.1296096 -2.070503 3.272623 1.5446523 -0.025642186 2.427874 -3.3998983 10.208871 6.0582085 -4.2374043 -10.481687 7.3885574 0.72135705 -4.0386906 2.5941896 3.663896 2.1161876 -5.621783 1.6070565 4.429034 6.1070905 8.656454 9.825942 0.61783046 -3.4653893 -7.2257886 1.4892546 1.9280193 3.6490889 2.6758935 -2.7486932 -7.5819225 -3.0327916 3.5403304 6.4010406 -1.9713181 -2.6671405 3.4056964 2.3595595 4.121553 4.8739915 -1.6028152 1.493148 0.72330165 -1.1826591 4.8726773 1.6462077 -8.55302 -1.0105923 3.4098928 2.313061 1.7625877 4.005896 -4.1774282 3.2193844 -10.003665 -0.8588488 0.15483534 0.32307535 -6.706692 3.8888383 -1.2535259 4.5935636 -6.814528 -4.1943703 4.7288566 1.1166633 5.5744557 -0.96206564 0.677703 2.396542 6.5850773 -0.62504566 -2.252929 -2.9734879 1.9846809 -4.2932367 0.81475574 0.65983987 -6.0526295 3.2536325 7.672094 3.456796 0.80561566 4.7757835 -3.4372923 0.676937 8.152668 -6.3431096 2.4144402 -3.1562345 3.3295417 -5.858739 -0.14395478 -0.85756826 1.9603173 1.6634862 4.023725 3.1644344 9.530081 -2.790126 -3.475048 2.3573177 7.4430895 7.593888 7.799952 -2.095892 1.653716 0.53005123 -3.1615415 -3.2932801 -4.562352 -0.5040566 -3.9802146 -0.07574454 8.604714 0.18540505 0.09341223 1.279604 4.584364 -1.2780284 14.275452 0.25453275 4.442621 -3.6157584 -0.019397527 -5.700746 0.63433176 1.6795025 7.348177 1.5306411	Glutathione S-sulfinate(2-) is a peptide anion obtained by deprotonation of the carboxy and sulfinate groups and protonation of the amino group of glutathione S-sulfinate; major species at pH 7.3. It derives from a glutathionate(1-). It is a conjugate base of a glutathione S-sulfinate.
52929549	5.8825355 11.868261 4.040239 -12.47313 3.2605348 -11.302761 -5.278605 11.657227 -8.572965 7.6005597 12.811642 -14.00585 3.4559648 -4.9897757 -3.051751 -7.708281 -0.003902562 11.954791 -19.286428 0.53645754 -9.8687525 -6.4278407 -0.5619113 -22.527199 -6.8614206 12.75912 0.26365256 16.99671 -11.566854 -10.544882 1.4475777 -8.489361 -2.4887888 10.723207 15.245395 10.819695 -7.9341207 25.7833 -3.41285 11.597461 -5.2735777 -14.6138525 -2.839731 -7.224763 -20.226467 0.27033788 -3.3681922 6.2621446 -2.341592 11.08896 15.520435 7.1883354 11.402015 10.896542 10.551902 -14.109343 1.9596913 -2.926565 -1.2849934 -7.163373 -2.975136 -20.432108 2.8401608 25.358765 10.110757 2.242226 -0.5472215 -3.236216 10.13939 -3.3356173 -0.23399037 -1.4508444 -11.415233 11.988459 -3.733161 1.8048863 -5.074463 12.783635 3.4386997 4.029875 -11.762061 -3.3539743 0.3495186 12.62361 3.0246954 -0.25194234 8.315939 6.967955 23.625885 -13.092574 4.4987473 10.877316 12.255424 -2.7067254 -0.43936527 -2.1569028 6.9084983 -1.8805709 12.22918 12.624352 11.725925 9.278791 -10.803909 -2.0682936 -18.027508 8.149903 4.0624332 0.7095434 7.4695 18.3898 -9.049723 8.29093 -16.097523 -2.873414 2.8482585 0.28277498 -5.1057453 6.560166 12.100349 16.515213 22.8006 6.1477475 -13.856794 -1.1309255 9.005691 -29.185068 15.884603 22.264294 2.2425601 14.907553 21.668701 -11.971412 -9.03898 10.031532 16.60635 -4.870052 9.975437 6.013285 26.080864 2.2801507 -11.981893 1.8263621 -0.38030452 9.03572 22.177898 -29.982677 -9.039601 22.448828 -17.381847 3.338576 7.379257 0.6485842 -15.460838 4.5560465 -9.8301 8.282954 12.757907 21.707537 30.038893 -3.4754443 -20.798962 4.753682 -12.823737 -13.701672 14.371495 0.5141053 13.88688 17.675621 -11.360885 13.423254 10.044228 17.339418 -1.6748884 2.0125997 -5.3531785 -1.8392453 27.588032 9.452826 -20.620457 -22.04174 1.9517094 2.5761507 -9.373388 2.617007 14.308506 8.868122 -2.7929647 0.96146625 9.69325 15.132779 4.3472905 25.802406 -2.823315 -2.2718194 -0.8406261 3.2888107 4.875097 12.582765 7.292246 3.2262907 -14.886846 -2.1873457 8.50916 7.602482 4.7767205 -12.180676 1.8388038 0.87319654 1.6018977 4.087616 -8.417003 -1.3615178 9.563865 -17.379478 0.57500744 -1.70053 -11.930299 -2.9162736 20.119394 -6.006495 -8.23559 11.46778 -10.970432 10.599609 -34.010643 3.572272 -10.673236 1.5440869 -12.402717 12.266115 2.6088421 5.613364 -10.666236 -9.654757 1.496358 1.4116328 23.641777 -1.2151886 -9.745486 -0.18231249 -1.8255183 -4.355285 6.1992164 -5.4720716 6.9366527 5.707601 3.10496 -4.704061 -6.0164104 14.90793 11.839964 -2.200809 -2.7275093 2.0369499 3.7360158 -4.856837 11.514189 -16.023758 -12.573432 -7.093686 3.5854793 -11.169796 -0.8606186 -8.463171 12.322979 -1.3261682 1.9257712 -12.074688 13.78437 -7.7575603 -9.783476 -5.903334 4.4869785 2.398102 3.5231447 24.152811 -8.471778 -11.478073 13.796257 -7.2704234 -8.002453 -2.2229657 -7.9017587 -4.328065 16.192812 7.1103435 4.586372 -5.322941 12.081771 9.718729 15.856695 3.044795 12.049799 -1.5837885 8.153968 -12.787129 8.632699 0.22854288 8.175714 10.945552	1-oleoyl-2-stearoyl-sn-glycero-3-phosphate is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as oleoyl (9Z-octadecaenoyl). It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate(2-).
72193726	11.005195 20.802727 4.8312993 -7.288466 5.208249 -21.889 -6.7246203 15.75526 5.106218 14.681081 16.791601 -12.939174 -1.8869916 10.915787 6.298703 -9.711709 7.9065146 -1.5815173 -27.978838 13.954012 -22.291986 -17.68044 -21.875387 -14.706243 -17.20826 7.099195 4.3103004 18.072084 -7.5574155 -15.097989 -0.76636225 -1.5459956 2.7293408 15.848003 19.958857 5.9327135 5.262068 16.536963 -0.6869881 4.880256 -15.903091 1.9780067 0.893696 -6.590556 -14.602746 1.1590049 10.024279 -2.75774 -6.2231965 6.2583957 23.377048 -3.1536322 12.275706 8.706648 17.720968 -2.7254949 3.0465736 -1.213854 -10.069381 -10.536402 7.7926188 -11.212174 7.0485363 12.063089 -3.5804653 -0.05446906 6.7447386 3.1117418 4.4279814 1.9561036 0.4325775 8.615843 -18.00316 4.6319056 -0.56984687 0.7705221 -17.698719 8.42697 7.2822223 6.9777765 -9.294934 -12.12788 -1.5788147 8.214538 3.9325721 -4.4225864 12.127211 6.5945125 18.251995 -9.32586 -4.0149994 -1.8737525 3.754344 5.0906672 -9.143692 2.5058668 13.669779 -3.0282235 2.3314884 2.5540817 8.83926 4.7238417 -11.866429 -1.2478222 0.10444908 -4.2275243 -1.0440323 -4.6768236 5.7311006 21.089752 -18.245136 -4.8918343 -9.194478 -0.6421839 17.414352 -1.3399148 -1.696425 -1.9817816 15.048959 13.216382 17.196983 -3.3126862 -24.957096 -1.4348836 12.872432 -22.810246 29.261513 14.528596 -1.522146 21.503246 12.642704 2.8011205 -20.042433 19.265236 26.014826 3.576606 8.66245 -0.075976044 25.125635 17.196598 0.40784708 -6.7103114 4.331662 17.603136 24.513552 -20.366295 -4.6654105 26.470158 -20.662695 3.684114 13.184631 1.1331213 -21.926004 0.7110098 -4.889187 3.1621366 18.051819 19.024237 20.099205 -11.250373 -12.733208 1.9024357 -22.322723 -11.039326 6.4183087 -14.360857 26.474897 10.696362 -18.1899 -3.097256 4.886362 9.683657 11.9478855 -7.139396 1.6132376 -6.6574383 18.523365 10.359478 2.5413508 -3.20315 3.0142162 -0.062066577 -7.3456287 -3.0929756 11.873068 -1.3497795 -2.7353015 -2.7901719 1.1720198 -0.6522087 15.666909 11.948601 4.575771 -3.3892763 -9.925973 4.496336 2.8096793 -5.416076 -3.8096173 -1.3240478 -6.876368 -12.319673 11.746577 19.514591 2.6265435 6.3102274 4.2864685 -2.9162283 13.16279 16.514933 3.287444 2.2391567 -1.8205256 5.2719574 0.40095958 11.0630245 -4.091418 5.2992992 11.082024 0.4213783 0.30813813 -9.965807 -9.292462 5.021742 -14.155852 -12.96045 -3.059224 -0.89159185 1.1353993 -3.048476 -3.3936749 11.788368 -3.406904 -6.8054466 2.4827833 3.79747 17.002123 -4.4350863 0.42712098 -5.940045 6.6772246 -1.9477899 -3.9306765 -6.5032296 9.738806 -2.0961306 4.9988046 -4.184774 -3.2349222 -2.815618 13.76666 9.280251 7.9189215 -0.6608524 -3.4223027 10.630471 5.9050713 -20.349825 -2.6753542 -5.2815766 -4.4165998 -6.022273 -4.679797 -2.8437932 3.1507707 -6.1617627 4.8221025 4.1453247 10.286634 -4.0799985 0.9121821 7.8488054 13.796335 1.8471626 22.762642 -0.17435798 -0.33621258 -13.664042 -2.18483 2.2575712 1.0290543 -8.922329 -9.910109 0.682321 12.723133 -12.366875 -1.9875381 -8.129058 7.0389137 -4.7807546 16.041039 0.3381945 15.106987 -4.6848507 3.016764 -17.95132 -2.8518376 7.597223 3.7673044 8.641628	Cyclohex-1-ene-1-carbonyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a cyclohex-1-ene-1-carbonyl-CoA.
91845440	-3.0185513 8.719525 4.379175 -3.68725 -2.6952612 -15.382223 -2.1257355 0.109278515 4.2023273 1.8293786 2.9894645 -7.7063937 -7.0382357 6.090698 1.4402864 0.24001886 1.5033848 -5.1878915 -19.404161 8.510263 -7.4103837 -10.399454 -5.935102 -5.87806 -6.0344934 3.3461447 2.1680238 5.2129536 0.25833356 -6.999412 3.0539849 -4.459161 -0.46117058 6.526191 12.085598 2.808508 -4.5230894 7.6436305 -1.8563671 1.167587 -7.7068086 -0.23399523 -2.7473683 -1.2327516 -3.201246 0.9957792 -0.46756113 6.3709936 -1.655505 14.482915 6.1132755 -0.20095511 5.625676 0.72842973 8.170551 0.3330981 1.257464 7.4032826 -3.01449 -3.1496673 1.1400969 -7.687665 4.729151 6.4603825 -3.5571454 -0.94538504 5.01386 2.270658 -2.5738418 -3.8751767 0.5933279 6.203181 -5.4154115 2.3840935 -2.452635 -2.9414077 -8.875738 7.4374857 -0.3791458 2.8113968 -6.318454 -5.4487357 -2.2389898 2.591417 4.3748527 -4.022533 7.7072062 4.1670094 9.544457 -1.3519357 -0.56555396 -4.2168384 -0.5984693 1.5238171 1.8669889 1.8392869 2.9882615 4.029481 -2.2606304 -0.79544246 7.1909814 0.41769615 -8.773911 -3.9328887 4.3504567 -0.74402505 -3.1661766 6.7749863 0.77897644 1.3653724 -4.6012278 -1.0885923 -0.2829394 -2.562996 9.177227 -6.2584085 -5.624169 4.382973 6.42905 6.0269203 6.3566146 4.117503 -10.671266 -1.3005341 2.971439 -10.504482 9.616332 9.410461 -8.480836 4.0386667 1.5232409 4.3698506 -7.87432 8.394168 14.458565 0.64003986 1.2005622 -2.0856948 13.845556 5.587003 -7.2466106 -0.060319424 2.8076324 4.459174 15.992703 -8.477625 -4.2848 9.6155405 -6.8149314 2.205062 5.5146127 1.942698 -10.454054 3.6216807 1.5258532 4.452632 11.399594 7.775337 13.205888 -3.7287555 -10.632694 0.041671723 -4.9676437 -3.1998796 3.8883164 -0.16703182 18.711065 2.206259 -4.0606446 3.4847965 3.6115649 9.073263 5.078865 -3.8460448 -4.197124 1.5871354 12.220916 10.899431 -4.556143 -5.73125 -6.8906846 -0.64301944 -8.498902 2.6690462 2.9969165 -1.7646617 3.528095 -3.7463813 4.500147 1.7765646 5.341911 6.012592 1.1566159 1.749035 1.426806 5.391278 2.3686676 2.322991 0.96185225 -0.4220851 1.3360353 1.994572 5.344634 7.1840444 6.169467 -1.180704 -3.5227776 -0.40619934 0.9828212 3.714814 4.942301 -2.0827394 -4.825568 -0.3206378 -4.3133564 5.665661 -3.0890148 1.4562964 6.137909 -5.5411873 -2.0884578 -0.6141515 0.6776556 7.521035 -5.50411 -4.948205 -6.3578 3.7678206 -0.6695304 4.903883 1.3290762 2.4808395 0.37808686 1.7132033 1.2640805 -3.601622 6.3880916 1.19517 -10.096621 -4.5743995 -2.411606 -2.3793259 0.77301747 -2.4397478 10.003918 3.1956043 -2.5227733 -4.474737 -2.42982 1.4300644 4.46922 3.542016 -2.5743299 5.1948404 4.563151 1.4313293 1.4536808 -8.556439 -4.5046186 4.5717654 -2.2675817 -4.766832 2.3256376 -0.14178672 1.6661869 -0.8765915 5.715762 1.7645917 7.1481357 -3.8975692 2.1741796 -0.27373976 -4.2319937 -1.0005174 12.715866 12.806012 -1.1684936 -6.0598626 3.9487004 3.2549083 -0.08261202 -0.7353989 0.9382065 1.3569418 11.037561 -4.45193 -5.071402 -1.0196595 9.528953 3.8864503 3.4775493 -3.542133 13.581481 -6.620322 1.0463573 -11.748352 -3.94338 -1.7001523 6.2058935 3.8122919	Alpha-D-Galp-(1->2)-D-mannitol is a disaccharide that is D-mannitol in which the hydroxy group at position 2 has been converted into its alpha-D-galactopyranoside It derives from a D-mannitol.
71627307	8.322933 22.523031 5.619602 -11.709591 8.852089 -27.388035 -5.0739374 19.340755 0.7929658 15.5419 20.004955 -19.908232 1.2417008 6.085007 4.766534 -11.00053 6.3648424 4.4619045 -39.378532 13.338662 -22.460737 -19.232874 -17.902224 -26.993656 -18.191029 13.406137 4.891739 24.613579 -11.994907 -17.245865 1.0448413 -3.0367646 3.1013234 19.820187 25.203833 12.3347225 -0.09708676 29.395092 -1.1779978 8.328896 -13.075799 -7.2166104 -6.001999 -9.269757 -25.91458 -0.044062346 4.5198674 2.4246464 -2.6687434 14.197842 25.216553 2.73965 15.986814 15.170733 20.944546 -11.737174 3.0196419 -1.433066 -6.6438055 -15.579065 2.4993916 -19.858974 11.389437 26.67152 0.7510583 -0.3244735 4.0382237 0.9062713 8.090897 0.7135805 0.6425367 4.612583 -24.020445 14.287991 -2.1958363 3.752615 -18.358744 14.393577 6.9480295 7.2801404 -13.97119 -10.0110655 0.081422284 15.390026 3.4239845 -2.7391975 13.7293 7.7064385 25.480444 -15.869838 -1.8462591 3.9372506 12.850308 2.1722655 -5.5054183 -2.7942832 14.998524 -3.1839244 10.370055 10.260587 14.635878 12.985832 -15.480834 -1.6054993 -7.8038945 3.137783 3.8956158 1.4422083 10.796956 28.603943 -21.002258 1.6360011 -18.538685 -5.039144 14.768681 -4.0391746 -5.212923 5.9593396 18.31556 21.621893 26.913559 1.884078 -29.134691 -0.7344698 14.740595 -33.850773 33.262234 22.983192 -3.45313 25.548954 21.709518 -6.228589 -20.57261 22.366728 31.71141 -2.4489017 12.510847 2.453506 36.45795 16.044847 -6.650663 -3.7345726 5.4480724 19.773375 35.05083 -34.748566 -11.997123 34.95703 -30.277943 4.355384 18.178919 -0.19636405 -27.784058 6.7659726 -12.459947 8.795815 22.770271 28.57199 35.3497 -12.597835 -21.159687 3.4088216 -26.337015 -15.241412 15.607734 -8.980956 33.449345 20.281832 -18.424534 3.494386 9.605842 18.86056 10.392922 -5.3228283 -0.7896774 -6.616849 34.546043 12.037734 -12.484119 -13.752286 2.2246761 -1.5502288 -10.163513 -1.1036583 21.263323 5.665635 -3.6085558 -4.6281323 6.665927 5.569482 16.685839 21.075577 0.99576306 -5.361275 -4.501966 9.944312 3.8440964 1.4208802 2.6146684 -0.067093655 -12.850559 -10.696068 14.8650875 17.691135 3.9110918 -4.273018 3.2075744 -4.2574186 11.710643 12.174212 0.04897237 4.411249 6.044644 -4.7880073 2.047849 10.308629 -11.163379 6.627114 18.91811 -4.7693715 -6.663358 -3.1019855 -12.640047 11.855122 -30.781721 -7.2233567 -10.384655 0.99522305 -3.3350961 4.873858 -0.7413944 14.0121765 -11.246749 -8.541083 -1.1822219 1.882326 26.204912 -3.942086 -7.283853 -4.311975 4.2689843 -3.2277951 1.4532928 -7.178948 13.677435 2.197818 3.461062 -11.249203 -7.148579 6.2364464 18.564817 6.4810395 4.1544485 2.9072747 -1.3876247 5.249485 9.465794 -26.918392 -11.517737 -6.818637 -2.4432447 -13.591753 -5.8866787 -6.1745234 10.405928 -3.9476657 10.416228 -3.2709439 14.9193535 -8.711452 -4.9875975 1.692931 13.354054 -0.4702917 20.08599 15.550543 -7.006221 -15.697489 6.780075 -1.9237131 -3.2649932 -6.5919743 -11.028706 -1.3601946 18.365469 -5.593986 1.56491 -6.94361 13.951174 0.5723456 19.645132 -2.2762072 18.36093 -5.0501566 5.5549808 -21.77116 3.0307636 7.884839 9.661976 11.105901	Trans-2-docosenoyl-CoA is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-docosenoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-docosenoyl-CoA(4-).
440038	0.0752134 7.2422466 0.43257052 -2.0075486 -4.952643 -10.603445 -2.5948837 -0.5500852 2.4363227 2.772305 2.8056555 -2.8300693 -3.2229314 1.3847463 0.07580805 1.2504903 3.0804098 -1.8315796 -12.78555 5.2246895 -3.043225 -10.468063 -5.316105 -3.0281773 -3.7266762 2.0570266 1.8521789 5.158746 -0.7640498 -5.491688 1.9005591 -4.539202 -0.43553373 6.1613083 7.673116 2.2749696 -3.8277292 5.4496617 -1.661158 1.445108 -6.153641 4.8918524 2.4498096 -1.9094702 -3.0551698 0.17648791 -1.0838871 4.1021543 -4.0766487 7.511828 5.469908 -1.286975 3.0557423 2.260773 4.366271 3.2429924 -0.05033368 6.7360516 -1.8059684 -2.3121207 3.4192622 -4.9422073 2.3541076 8.842033 -4.7576566 -1.0616615 5.7290645 2.0635512 0.013437124 -1.2461334 1.0714165 4.6140327 -7.453039 0.329513 0.35304856 -1.417705 -5.6074615 5.5230427 2.1541631 4.2046924 -6.0143847 -4.460209 -1.3210546 4.408073 4.0504107 -5.1496477 3.6040707 1.8064177 7.4111624 -1.2411169 0.4966419 -2.1832995 -1.0482587 3.0904152 -1.7027919 4.031989 3.672194 -0.33473262 -2.5695343 -1.8467412 6.41868 -2.0185995 -6.6634 -3.0903227 4.152524 -0.6795714 -3.4583511 1.5533707 -1.348424 4.4058805 -2.4040716 -1.0887554 -1.2051288 -0.9114394 9.146645 -4.06248 -2.4103189 3.805106 4.636346 4.3308167 0.77329665 1.625751 -5.9404445 -0.9828897 3.3232133 -7.239409 6.780777 8.228129 -4.951537 4.9054494 1.6140295 4.0190473 -9.7670765 6.6918144 12.410308 -0.68771476 0.93087405 0.8674837 12.083662 5.26693 -2.3074374 -1.9656637 -1.1459296 3.4669614 8.613369 -9.0582485 -4.7087317 7.5509124 -3.816732 0.3772806 0.3753832 3.405365 -6.8322206 2.5514097 2.5653148 3.0600471 9.9251995 5.918377 8.058983 -4.0707526 -8.6355 -1.3169036 -4.0228734 -2.1929553 0.31900126 -2.2522628 13.598858 3.4576964 -6.489783 0.5828378 3.0316806 6.067078 4.4565635 -1.5623434 -3.0135605 1.0368184 10.570579 9.225289 -3.4932833 -3.425567 -3.8905275 -1.8550663 -8.561274 2.6782844 2.4125724 1.1671345 -0.30675107 -0.6969823 3.580054 0.72176695 4.881242 5.2701483 3.2029097 -0.54734516 2.1535108 3.6378152 6.1234207 2.3181937 1.8375646 0.23181704 -1.465945 1.4671489 3.2600605 5.9053273 3.2850657 -0.68932295 2.195941 -0.19852696 2.218984 3.5477064 3.968083 -0.98320514 -2.2085505 -1.6678466 1.6347846 4.178565 -2.043021 -1.3679597 4.7969904 0.10920132 0.07119886 0.5449161 -2.1349719 6.3983865 -7.5814896 -2.6111107 -4.5841217 4.1186934 -1.8056515 4.7334037 1.5043094 2.767867 -0.5707867 0.06212476 1.862568 -0.6779752 3.9714222 0.72246766 -6.9814124 -6.533803 -0.19434166 0.75459146 -1.891926 0.19836694 3.752624 -1.930588 -1.6649588 -0.69634426 -2.4577188 -0.5256814 5.18405 1.0820042 -2.7610154 5.313134 1.4386524 2.0218098 1.8530408 -4.56492 -0.6445092 2.2174537 -2.3445954 -3.6442752 0.29011697 -0.9219444 0.7503254 -1.4314497 3.9532857 1.2113775 5.3064494 -3.5547154 1.2937757 0.5107001 -2.6644769 1.8343492 6.8320394 6.5999727 -2.019958 -3.1903276 0.6612134 2.6670277 -1.6020033 -0.02442941 1.7627481 1.3085148 4.987736 -3.9734974 -3.7144191 0.30912948 5.937883 2.0641065 6.3401995 -6.769391 11.368357 -4.126048 -1.1943958 -10.828157 -1.0572227 -2.1511931 4.736679 4.302095	9-O-acetylneuraminic acid is the acetate ester of the primary hydroxy group of neuraminic acid. It is an acetate ester and a member of neuraminic acids. It derives from a keto-neuraminic acid and a 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid.
8643	-1.0066922 5.515244 -3.0364287 -1.7572583 2.0577495 -5.185 -7.145713 2.8242404 -4.1792216 2.838835 4.1697288 -4.95467 -0.23313046 5.7473116 3.2401958 -2.3701665 2.3614671 0.98223764 -8.197483 2.8493145 -3.3301451 -0.25268292 -0.056922533 -4.0379386 0.3849598 -0.67161334 -1.9907748 4.162457 -1.0396285 -3.5459318 -1.5530493 -0.28872645 2.900827 2.3932147 -0.0439325 2.8228092 1.5229024 1.7946639 1.1784539 -0.95776314 -1.7158295 3.2037842 0.8638966 -2.189667 -2.1075902 -0.89965636 6.6002784 -3.0171082 -0.23027879 1.6154822 3.8362565 -0.11257939 2.1396184 2.0305748 -3.13539 -1.199465 -2.5354118 -4.6488004 -5.429588 -0.97953296 -0.46171275 1.3219901 0.43082264 0.89993155 -1.9916446 1.383636 -2.0879376 1.4269242 -2.5639331 2.907128 -0.045994878 2.1064384 -2.6597521 -0.024493992 -1.2733213 -0.3448704 -2.331705 5.1993475 4.8738275 6.489258 2.0655963 -3.1509252 0.6993677 0.4293595 -3.7939298 0.022091016 1.4411608 -1.7859213 4.8717427 -1.0747504 -1.5712237 -6.8243666 -0.7908904 0.8881315 0.9566924 1.602549 -1.4531984 -0.8601817 -5.4426126 0.23841608 -3.328491 -3.0233848 -3.8022146 -1.5129772 3.055439 0.14358006 1.8786249 -3.3482115 1.8265712 -0.24045137 -2.2978585 -3.6208408 -4.516484 -2.0701635 7.9831944 -4.1484737 4.1175704 1.5404485 1.0827793 5.114637 1.5621648 -1.7425531 -6.1696215 -0.55754304 7.4622517 -3.6624475 4.1081624 4.285288 0.26386437 0.7236134 4.4267898 0.8568194 -6.0223856 1.0827181 5.5428286 2.5922294 -2.9210668 -5.1865063 -0.87869495 3.991853 -2.0803385 -1.320472 -0.19410914 4.1726646 7.393604 -2.516995 -1.1634054 1.302499 -6.1162133 1.4301845 8.918466 -4.0030417 -10.582242 1.0955566 -2.285255 0.10198228 2.845212 -0.28433514 0.10358967 -7.4307084 0.97680974 -1.4401839 -4.5461593 -2.8168159 4.54506 -2.9674 7.9785447 3.064828 -0.9563792 -3.2578068 -1.5489525 -3.2251723 6.3397174 -0.83282626 4.356405 -2.9130256 2.36479 -1.7416434 -3.8319082 -0.11370936 6.6508985 -1.4328241 -2.5217857 -2.5444932 4.4796057 0.14635617 -5.671524 2.6100035 -1.7185819 -0.54545903 8.197673 -3.2134438 -1.7975807 -2.3277037 -5.4442396 -1.853787 1.6620954 -0.93430316 -1.7537264 -2.2165632 2.3030097 -8.662079 1.3674101 1.4816942 0.78605366 1.750389 0.88965166 -1.9161612 7.315759 2.162256 -1.7220914 8.466199 2.0749404 4.3808494 4.550568 2.4723535 -1.3779272 3.7829812 -2.2303982 -3.2653122 2.2729433 -10.655603 -4.5348983 -3.9922984 -7.0577235 0.25067782 6.318054 -4.119995 1.7059685 -3.1755986 1.1897032 7.835126 1.7735542 -1.5043457 -2.7198575 0.9077432 -1.1654267 -0.01958356 2.9077477 -0.86440325 1.2406291 -5.6315794 -2.8434057 0.54926777 -1.4098836 -2.1541438 2.8654044 0.41392 -2.743465 2.9129977 1.6795377 4.1842475 4.272089 -0.65935373 -3.374017 0.8839105 2.6930964 -4.3931103 1.3213418 -6.490219 -1.0820591 -1.7349013 -6.307188 4.6418104 -4.816351 -0.45769167 -3.4347475 1.1747679 0.29968864 5.190336 2.2749436 -0.44584274 1.6419817 6.025198 9.417987 -4.162537 4.1472635 3.4474964 -0.16940093 -1.0252916 -3.9825428 -7.766186 -2.810403 5.542253 1.6294665 -2.5699847 5.3400273 -0.76523477 2.0220213 -2.5591617 0.60093933 0.8229745 4.8643603 -2.6112797 1.3822541 -2.7069998 0.7207543 1.4439237 -1.0599426 1.7793715	9-aminoacridine hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of 9-aminoacridine and hydrogen chloride. It has a role as an antiinfective agent, an antiseptic drug and a mutagen. It contains a 9-aminoacridine(1+).
5283572	3.2441394 6.359035 3.8576393 -12.803597 3.6278827 -8.039574 -4.2350307 9.2263155 -9.456272 4.852576 8.897546 -14.251393 0.8406632 -6.016719 -3.5337975 -6.5159044 -3.6877449 7.298475 -14.150488 -0.97602654 -10.258935 -7.112896 -0.09306863 -20.815321 -2.9794378 12.71261 1.7732297 10.900305 -8.917951 -9.251901 2.644534 -8.676815 -1.6735929 9.597509 9.904925 9.627901 -9.04197 22.034939 -4.1656733 12.169718 -4.283491 -15.171467 -0.7878487 -3.1896384 -15.444071 -0.60780644 -4.67363 6.492106 -1.1800845 12.154348 10.746841 6.1243076 9.161146 8.755154 7.948904 -10.989977 4.533062 -1.1467755 0.7906762 -5.0146294 -3.0919416 -17.341194 4.5501394 19.621473 9.357413 1.1511368 -0.65525484 -2.2310185 3.3631616 -2.2413256 -1.5583384 -2.914817 -7.135292 9.08012 -4.1974607 0.42585933 -1.1640959 8.411338 1.3538109 1.8634306 -12.069469 -3.6905336 0.78009295 11.474974 4.4701333 -1.529444 6.743914 5.5080132 19.666697 -8.046455 4.38511 9.904878 7.416867 -1.4023018 2.7092204 -0.10914698 1.6119493 0.74263424 7.513034 12.499875 8.475725 8.187559 -8.099902 -1.5738827 -12.480257 7.057409 1.6048857 4.834203 5.060098 14.30882 -8.305972 8.125331 -12.108952 -2.9918294 3.2088966 -3.14311 -2.747438 7.0589585 9.535817 15.25794 17.386942 7.2341504 -12.649273 -0.9771644 5.732231 -20.96034 11.023766 17.263512 2.1957011 9.104072 18.065863 -9.276999 -6.5746493 8.027489 10.829697 -4.603106 6.374823 4.169748 22.288862 -2.3140666 -11.070326 1.6000978 1.9917414 8.6243725 18.046938 -23.480337 -8.008269 17.053345 -12.853022 2.854843 5.355105 -0.07714051 -10.583545 5.525178 -8.628584 5.0968537 10.023819 16.160374 23.052063 -1.1705252 -15.496653 2.4393177 -9.948135 -12.216123 11.998335 2.2640927 10.61483 13.28307 -7.2906027 12.046877 6.1403174 14.822823 -2.1277168 0.6434821 -4.772906 -1.3371086 22.546019 10.646443 -21.232603 -22.833126 1.855903 1.807198 -7.7711625 4.183896 12.093258 7.273032 -2.142209 0.9487724 9.119672 15.027065 4.367803 19.595757 -5.7828264 -1.2627945 -0.9286276 2.2665963 0.86453104 11.509604 8.222585 1.9456334 -9.928517 -1.8750083 5.8941803 6.2471004 2.809977 -12.773381 0.7375033 1.2721491 -0.09911681 1.5179968 -5.5852046 -1.8734409 8.221404 -13.605404 -0.1261285 0.35583693 -12.604544 -2.516825 13.232474 -6.338409 -5.3053036 9.1896305 -7.5194254 7.935449 -27.965403 3.1887043 -8.032938 1.0416169 -11.503681 12.560148 -0.80629516 2.1531506 -10.100576 -6.8670974 1.8566879 0.32005343 16.886992 1.9957227 -7.241887 2.6827292 -0.8663218 -5.688165 5.8508563 -4.0833483 7.3547096 5.6823263 3.8900354 -5.088663 -6.8104467 11.898221 9.942363 -1.00478 -1.6627285 4.211741 2.2295117 -6.1433616 9.637216 -11.598257 -10.8083315 -6.4449964 2.7950137 -9.445439 -1.0014597 -6.425984 9.068473 -0.20098905 1.2241735 -9.854029 13.364849 -5.6984153 -7.713454 -6.465341 1.1470419 3.3326175 2.6412435 16.896734 -7.258091 -6.912082 11.23202 -6.093535 -8.454704 -1.3420658 -3.7742977 -3.2221122 15.295582 6.022595 2.0280676 -0.08311091 11.069074 8.587041 14.218802 3.4600515 10.865605 -1.4068222 4.924774 -13.592701 8.045026 -0.53349584 7.543715 8.675206	N-hexadecanoylsphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It is a N-acylsphinganine, a Cer(d34:0) and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid.
4117	-2.603853 1.6003171 -0.39426923 -2.3239515 0.40280452 -2.7519581 -3.6838274 -0.07227892 -3.219284 0.9487675 3.9746854 -3.447681 1.274669 4.7972775 2.7436702 -1.3973373 0.3175357 -0.4316298 -6.050189 3.8086772 -3.17961 -1.2675332 -0.7281138 -3.680379 -1.2057358 -0.38728648 -0.22023359 4.723606 -0.7159783 -2.49389 1.6063424 -1.8718497 0.77240574 2.3547611 1.1089091 2.8924718 0.981862 1.5657741 -0.56274635 -0.07534953 -0.90285003 1.0595317 -0.36025032 -2.6321926 -0.9865078 -4.0609517 3.76349 -1.9035598 0.4303313 3.57519 3.9991102 -0.46555343 1.986117 1.6097797 0.2600098 -0.8257013 0.6306969 -1.4121004 -3.3145924 -1.069194 -1.6033771 -0.81079 1.044759 3.171241 -0.36817026 0.71379757 0.28613168 -0.29335964 -0.6293257 1.6408285 -1.1979357 2.3146534 -2.3762462 0.76824963 -1.2124875 0.2517375 -3.0882738 3.6168013 2.6122851 4.846886 -0.76647395 -0.45534113 -0.015251219 1.1774087 0.027754799 -1.9714128 0.87258816 -2.4735117 6.026119 -0.1033937 -1.6345154 -2.1936386 0.42948896 0.8981312 1.3957304 1.9782064 -0.28264785 1.5686251 -2.3040943 0.027392074 -0.34214887 -1.9468604 -2.8405385 -2.0422277 1.2523098 0.804184 0.32987097 -3.7356927 0.9823931 1.4064684 -1.5085131 -4.1157804 -4.533356 -1.0789804 2.5819411 -2.0019166 2.9340389 2.135018 -0.11416965 2.5717068 1.2874537 0.28479236 -1.2727945 1.15488 4.1212487 -5.207547 3.6545355 2.8642936 -0.32127357 1.4526875 4.768299 0.20241523 -5.0988235 2.791261 2.597674 0.93098927 -2.0635824 -1.8871479 2.432083 2.2436786 -2.431889 -0.46024618 -1.1690612 1.684669 4.7964435 -5.931286 -0.2032837 0.5095898 -4.3297634 1.4452789 3.4110274 -2.6887941 -7.409592 2.9759843 -0.61936086 -0.41779757 2.1391017 0.09272005 1.937114 -4.3058805 -2.7877734 -0.608501 -2.3999705 -3.0437882 3.9488826 -0.940714 5.0718575 4.002681 -1.8488665 -1.568943 -0.031088427 1.4940742 2.5115762 -0.025223352 1.1675673 -3.0943289 3.5667825 2.5486205 -5.5528913 -3.9326975 4.4754624 0.31358013 -1.546479 0.058188513 3.4695113 0.01942578 -3.6375878 2.3432348 -0.22289711 1.8609629 2.4327276 -0.17610434 -0.68712825 -2.4408774 -1.5530263 -1.4694548 0.46231177 -0.32272506 0.7828578 -0.18219244 1.2870848 -3.9010286 2.00124 2.302471 -0.094344914 -0.21709713 -0.11032382 0.12708749 3.078569 1.689462 -0.8097398 2.467809 0.32565904 0.11324923 1.1665704 1.6997346 -2.2580297 2.8221543 0.24508706 -1.5420938 1.7221587 -3.9377737 -2.931583 -0.45131093 -4.5862103 0.26795602 3.5318434 -0.3976863 -0.44520095 0.23129058 0.45846623 4.681741 -0.75696206 -2.204652 0.9379734 0.30638722 -1.4145905 -0.030808091 0.58850247 0.3039029 -0.12055166 -0.5229581 0.8088473 -1.329694 0.54264855 -0.73048174 0.89833915 -1.3164269 -2.5195236 1.7699443 -0.3227299 3.1014903 3.4724565 0.0017071292 -2.7790353 -0.9280961 1.5243186 -2.5171897 0.2545906 -1.8622406 -0.87046003 -1.4361999 -3.2576227 1.3492529 -2.0141506 0.14278463 -0.94154173 1.4166963 1.025039 2.4141757 1.1058705 -2.7455704 0.7384471 3.2963545 5.923562 -3.6978915 2.6117282 3.3022141 0.93688375 -0.51797396 -5.007457 -3.4222026 -4.4127398 5.3159513 4.483844 -0.95311964 2.8396022 0.20800538 3.065699 -0.9711405 2.654912 1.599145 4.115312 -3.5999289 0.072624564 -3.0173666 -1.0883887 0.7196394 0.100841805 3.2792094	Methoxyphenamine is an amphetamine methylated on nitrogen and with the phenyl ring methoxylated at C-2. A beta-adrenergic receptor agonist, it is used as a bronchodilator. It has a role as a beta-adrenergic agonist and a bronchodilator agent.
91828299	10.346326 21.783384 7.9241633 -11.425197 6.355723 -25.278595 -7.094338 17.638496 1.3603355 16.308117 22.131329 -16.016037 1.4172083 6.8507214 6.006954 -13.028286 6.4498515 3.097503 -35.124573 11.5241375 -21.808838 -18.513685 -17.432392 -22.448795 -18.945301 10.904992 5.296834 23.157377 -11.404403 -18.110016 -0.9705004 -4.683874 1.0657998 17.934454 25.065567 11.556907 2.8049254 24.019205 -0.8390014 8.030695 -12.38725 -6.0596128 -4.599817 -9.263376 -20.883215 3.029983 7.1900077 0.4827967 -5.0642114 8.751845 25.947441 1.0720805 16.848412 12.887163 19.300077 -9.8060255 2.261346 -2.0083597 -8.308228 -13.965556 5.363179 -15.802724 8.006834 19.310333 0.48909944 0.22606295 7.6292543 0.688235 8.100665 -2.5106366 1.9770176 5.632419 -21.92404 9.005078 -3.3309033 3.7749603 -19.758259 11.17226 8.395936 6.597114 -11.549217 -10.312975 -0.44762158 12.25261 3.1058013 -2.5724576 11.889121 8.564103 21.52143 -12.738907 -2.5046666 2.2866864 10.757045 1.3555648 -8.589003 -0.93961847 15.011247 -1.6605955 7.911669 6.9901505 12.10996 10.312383 -12.989621 -1.4639047 -7.013131 0.5744453 1.886178 -2.3439963 10.587084 25.07463 -20.764488 -2.3763986 -17.602463 -4.9569497 15.180456 0.49394688 -6.2544518 3.343286 17.711823 18.197983 26.611532 -2.299732 -23.167896 -0.35283995 15.288165 -33.14177 31.75419 22.248083 -3.4716861 25.06627 18.205416 -5.3201923 -19.157679 19.606764 27.579597 -0.5177812 10.526892 0.0043431595 32.04505 16.548775 -2.8798163 -5.216678 4.9712825 18.344185 30.546867 -30.63122 -6.9051313 31.261011 -26.409212 1.6966602 13.827492 0.8185725 -26.244638 2.96254 -6.9566455 5.6787157 17.575876 24.481379 29.702524 -11.7562 -18.887957 5.701063 -21.263016 -14.165499 14.479228 -11.128567 27.089039 17.535513 -20.480383 2.674964 8.415746 16.875147 9.5252695 -5.461275 0.2127537 -6.49082 29.154362 11.055489 -4.046735 -10.599859 2.0035102 0.6813183 -9.148299 -3.0651748 14.934775 2.5314112 -4.6657615 -3.452503 5.5764203 3.772043 14.244459 19.374022 1.4728664 -3.6291254 -6.129446 6.8735714 5.1901674 -1.3592855 0.5324198 0.09938971 -10.7233715 -9.959327 12.472307 17.617964 3.333741 -0.08198254 3.3332832 -4.399566 14.201283 11.828901 -1.1427795 3.794192 3.8859048 -2.2981777 0.6772212 8.062838 -5.4072847 4.498228 16.734674 -2.3416789 -4.280121 -2.8476765 -12.317359 9.574681 -25.373016 -7.7786317 -7.195926 -1.409069 -1.4816669 1.6086435 -0.56476516 14.115267 -6.705708 -9.113011 2.3500686 1.2262045 23.500484 -6.679767 -4.948803 -6.2838984 5.8902807 -1.6623439 0.28830075 -8.651182 12.961469 2.5009172 3.3299224 -6.464282 -5.7182717 5.9042993 17.261135 6.8946695 5.6532745 1.3952888 -0.99956536 5.3871517 9.832703 -22.23199 -8.640613 -7.314068 0.65535516 -10.614164 -4.8664217 -5.5683565 8.984894 -2.8499603 8.069462 1.2783803 14.147445 -7.7087216 -2.9421365 3.626147 14.345502 0.8168472 20.16669 11.792023 -1.4637898 -12.971577 5.186553 0.6643442 -1.293454 -4.8172455 -11.510765 0.00024782866 17.34593 -4.301938 0.4907005 -9.636804 11.17939 0.33069727 19.602667 2.341711 16.349047 -6.4281836 6.493235 -17.492748 -0.54469717 9.881152 6.5951905 9.184895	(2E,7Z)-hexadecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,7Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a 4,5-saturated-trans-2-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (2E,7Z)-hexadecadienoyl-CoA.
16722115	3.738767 13.211669 -12.217545 -12.28671 -6.7153683 -8.902086 -10.595754 10.814046 -1.6243811 14.11167 8.757098 -28.4129 -0.72891045 12.695945 2.8174825 -16.360714 18.781452 -2.246253 -26.37744 1.3434387 0.021009311 -21.077223 -10.23603 -8.907793 -9.413474 15.173563 1.6022593 21.896845 -8.449587 -24.457758 -4.5526066 -1.4739213 1.4018393 20.094103 11.133357 6.806707 -10.097048 18.363592 0.5763835 9.743247 -10.21583 1.9568762 7.571501 -18.680195 -21.06695 -0.89540136 -3.1363351 1.1998355 -4.2799015 10.192134 7.2289095 -8.450567 9.976885 15.323281 8.514221 12.516769 5.0737324 -0.92455345 -4.5530734 -5.4850326 17.83922 -14.182288 -3.427319 17.373232 -11.914558 -8.33001 10.397647 19.532154 0.7196178 -2.9750245 2.8409467 5.8616652 -27.077065 -5.404208 2.5818992 -7.6608796 -2.9382539 8.28126 11.619755 18.63966 -0.3672742 -13.15285 -5.3181825 19.021763 6.471382 0.55266047 2.7904348 5.50672 9.000164 -12.493 -8.275967 7.3130307 6.5456157 -1.9132748 -2.0153208 10.0863905 4.515683 0.69029355 -8.802591 -3.453773 4.787227 -23.666428 -18.154476 -5.578176 3.0598204 4.343786 1.9941341 -13.162403 -2.8299816 19.587576 -6.6708336 9.431882 -17.107183 -10.3632 9.97216 -4.048774 10.637975 -5.12028 3.4830694 21.742752 10.668938 -2.8048806 -10.099393 -2.884555 6.0656233 -21.30365 21.845613 5.484102 -2.7111027 16.501858 13.465588 -8.774588 -12.736846 2.5764797 24.12423 6.637058 4.8994966 13.174797 38.133743 18.441593 -12.638733 -7.5164404 -4.4152584 11.362343 11.435794 -25.299665 -15.164765 13.741868 -17.618315 4.281414 -0.076330125 -1.9311559 -33.94036 -1.3313144 -3.1504486 -1.6842949 22.457052 21.926418 23.93089 -17.07499 -17.503557 6.8583603 -8.141671 -14.023928 -1.1374595 -7.4889503 21.908514 13.250465 -11.584741 1.0723983 -1.1538812 5.706531 7.6577306 3.440413 -0.7527594 -9.514346 12.494854 18.497383 -5.440744 -2.20892 5.4829636 -5.0683246 -16.541668 -8.028703 16.939316 -2.0530348 -24.833908 16.16561 9.548709 10.099215 29.696032 18.322374 0.2053393 -8.739042 -2.0553076 3.9216883 15.308388 2.200057 10.473286 -2.8604047 -12.806121 -4.8964114 4.6118956 20.475082 -12.410646 -4.9843965 12.254229 -2.0466664 10.042256 11.439081 2.3743196 20.630428 6.8609366 -14.10777 20.92548 -2.1789541 -8.635025 -2.96273 11.184184 5.3959494 9.438236 -9.222507 -17.247963 12.058682 -25.456404 -5.782318 4.6625733 -1.7769935 -3.0087557 -1.285508 3.0092504 8.027661 -9.7125225 -25.297775 6.643487 11.234169 24.959593 -5.2370296 0.39180374 -13.952752 4.8977203 8.1348915 -16.40583 6.620734 -8.747586 -18.673166 4.798507 9.754999 -2.5860279 -4.3030763 21.449625 4.734996 -17.037142 6.0076027 1.8053546 13.977687 21.325727 -7.887662 -1.1072257 -19.528505 -1.8895187 -21.03271 -9.818544 8.370003 -3.4012272 7.321825 6.7639413 -2.4183624 5.147403 -11.699667 -11.255256 11.098396 14.508498 17.72402 8.144832 1.0995135 -3.085412 6.380273 -8.668221 -13.320587 -14.425202 -1.7913482 4.592961 -7.383207 7.313731 -8.156914 -8.792576 3.1941388 19.877937 -8.932718 18.940575 -5.772345 23.426933 3.1932473 -6.27685 -25.325138 12.924849 4.9440045 13.810912 19.759626	Cob(I)yrinic acid a,c diamide is a cobyrinic acid a,c diamide. It has a role as a mouse metabolite. It is a conjugate acid of a cob(I)yrinate a,c diamide(5-).
99281	-0.24868076 2.3438659 -0.23155887 -3.1135683 1.4684682 -2.8707013 -0.684652 3.0177486 -1.617532 1.5809911 0.77524066 -2.5231965 0.5237824 -2.7543979 -1.0032861 -2.3601475 1.0298365 -0.12889254 -4.408186 2.121221 -2.5652683 -3.8754032 -1.9351774 -5.048416 -0.48491776 2.795924 2.0865653 2.0375867 -2.1866899 -4.034541 -0.8357235 -2.1074805 0.9829675 4.10381 1.4239557 2.8914917 -1.039979 5.0886745 0.35853925 4.602796 -2.3563914 -0.77885336 -0.101334125 -0.40242645 -4.89255 0.49311155 -0.49105227 1.2771012 -1.3966025 2.9667542 1.6156257 1.3808435 1.5678973 2.7218962 1.5297006 -0.8297684 2.2089713 -0.077964135 0.4188747 -2.4393709 -0.05816698 -1.6454163 3.3100193 2.5115385 -1.3879057 0.47494942 1.5595126 0.78921306 0.35644197 0.7423904 1.0175425 2.1420662 -3.1224597 0.8306319 -1.1003827 -1.2551391 -1.6851242 0.6178642 0.9123126 2.2619812 -3.300289 -3.101248 -1.7162609 2.967661 2.0963588 -1.0999469 -0.8460588 2.2548475 3.3425224 -1.2310827 -0.86513984 1.9668406 0.21202782 3.1160588 -0.24790281 -0.14612901 0.78561354 -1.4324194 -0.28633752 1.2889698 1.4093274 1.1534779 -1.9258856 -0.91324484 -1.3078312 0.009908907 -0.867646 -0.6499439 0.27164188 3.6114326 -2.7128348 -0.073996395 -3.0197153 -0.069825366 1.0998294 -1.2621338 0.8644637 1.8465672 -0.37933692 3.3885133 2.0599015 0.12242703 -2.829054 -0.715997 0.780743 -3.3013487 3.5183487 3.063217 -0.2119959 2.7799816 4.068299 -0.82757604 -1.7258872 2.7326608 2.8894312 -0.5921766 -0.68409574 0.5906496 7.2542973 1.0652215 -0.48869056 -0.5682357 0.5398514 3.3658218 3.9393394 -5.857553 -2.404636 4.328652 -3.7285159 1.1985654 2.0469081 -0.17507124 -1.489527 1.2513863 -1.6811464 0.90017635 5.131957 3.200736 4.804167 -1.8205851 -5.4018154 -0.2467996 -2.566089 -2.7144504 2.0466266 -2.782424 4.643253 2.8118532 -3.1143126 1.0334094 -0.013036631 1.5895209 1.5530453 0.33446568 0.17719741 -1.0540885 5.2981434 3.410041 -4.5759144 -4.575368 2.8061285 -1.3246659 -2.6722095 1.3965797 3.9124498 2.5851104 -1.2681103 0.013133734 0.7976942 2.3448489 4.114097 3.6965418 0.22945002 -0.9921851 -1.9658325 0.7801592 1.828692 2.7253609 1.529929 -1.2531635 -3.6193664 -1.6851461 1.6419089 3.3263986 -1.4263586 -1.8320807 1.3907335 1.6093178 0.9572517 2.0166798 0.011215389 0.962175 0.97892946 -2.4629006 2.5082347 0.61406577 -4.250942 -1.7194448 2.1962593 0.3315077 -0.020408824 3.3783345 -2.9052355 2.927999 -5.0779366 0.20458233 -1.3989705 2.4688025 -2.3533587 1.1089708 -0.60389596 0.86802936 -4.1079726 -2.4228292 0.5141138 2.0639281 3.6689034 0.3161648 -0.9518814 0.19803356 1.281139 0.80659264 -0.18538915 0.33897305 1.4949466 -2.230809 1.0373213 -0.87893456 -1.6927841 1.1436559 4.629903 0.35519546 -1.0807791 0.3732201 -1.108413 -0.93104255 3.7652748 -2.744388 -0.22775453 -2.3399315 0.83831835 -3.9937546 -0.6697449 -0.6671411 1.3860924 -0.18963864 2.2953959 0.374001 3.074257 -2.1661336 -2.1648736 1.5079218 3.2336013 2.1055462 2.3133793 0.771348 -2.138167 -1.5591781 -0.6938009 -0.50656945 -2.485047 -0.09053618 0.84483886 -0.99944454 3.087758 -0.767457 0.6790946 0.9791742 2.4787757 -1.0281174 5.878803 -1.7687577 2.6492965 0.08680244 0.010979712 -4.3882 1.7215878 0.35947427 2.962103 2.5739164	Glycyl-4-aminobutyric Acid is an N-acyl-gamma-aminobutyric acid where the acyl group is specified as aminoacetyl. It is a glycine derivative and a N-acyl-gamma-aminobutyric acid.
86583373	30.57915 226.922 -6.412293 13.917814 72.911026 -307.40393 -54.785095 142.1129 168.79677 76.311516 97.69941 -178.11746 -71.40514 229.48868 54.421227 -49.003624 72.58648 -24.335943 -385.947 172.53047 -151.76889 -151.676 -213.7139 -77.80537 -155.5984 8.15435 -41.256874 138.07507 -13.934735 -138.06036 23.643745 28.507305 60.417534 108.244385 236.87123 9.859431 25.50998 125.00113 29.170832 -90.81474 -102.46601 82.54765 -53.20556 -65.501976 -145.23595 -12.903754 52.194508 31.495455 13.291708 113.027145 183.47598 -52.232265 95.61276 96.12538 153.05988 -66.83146 -42.56687 -49.064877 -133.88728 -88.23942 35.596973 -67.96294 76.443535 107.317566 -105.33628 6.273542 34.102417 72.42144 44.09129 -0.8621938 26.898022 45.00826 -182.30759 67.96216 -19.36161 15.466491 -200.99225 179.20084 54.149986 88.85169 -62.747643 -129.79468 21.224443 68.71939 -26.79093 -5.917399 166.2428 79.06698 128.13095 -134.80154 -50.374107 -65.66694 55.57507 7.663789 -79.961914 -21.21772 130.65918 -38.771557 19.312452 -24.265749 55.243755 36.966488 -201.01909 -7.5032177 101.65895 -19.859695 96.3186 -23.031406 38.730534 164.14551 -136.69145 -24.28665 -54.279243 -42.6586 231.53075 -62.16424 -11.512188 1.235172 195.92796 124.81104 176.89375 -22.254723 -306.89432 -28.326498 152.53108 -202.9408 317.5437 129.03941 -56.571465 189.44595 75.00491 50.82412 -202.41277 209.98346 359.25583 43.10066 126.30228 -4.189497 206.18471 227.32585 20.274685 -62.09193 57.66417 122.686264 316.1926 -80.941086 -71.031876 292.77695 -227.10704 26.896835 212.42006 19.419586 -306.00235 -12.781478 -57.70076 86.472115 259.38272 172.91913 205.96834 -131.60738 -121.38637 -24.051472 -276.35193 -56.000008 72.174126 -152.78993 419.17313 104.70992 -124.08932 -46.12999 91.781654 35.292828 181.42012 -106.05965 32.61873 -45.637306 176.56303 38.658943 79.3394 82.70893 -59.575607 4.8984694 -58.56186 -69.83463 149.68764 -62.561348 5.392141 -74.62912 22.586943 -106.9178 198.26295 30.256336 31.965437 -8.140212 -67.23446 98.30481 -5.8885098 -85.63142 -64.24738 -16.378576 -22.681185 -122.70929 106.41366 166.27206 112.6871 77.32055 23.775715 -104.88712 107.426865 133.53902 59.65954 50.87802 -41.358234 114.616745 -20.041632 144.56935 27.087664 102.00571 53.935696 -79.371086 -52.039433 -264.9119 -74.94496 44.74334 -120.52035 -152.90509 -80.80273 -81.31188 78.2988 -75.01107 2.8344998 117.09236 6.181871 20.96721 -66.9485 4.2546544 181.0878 -14.735046 -56.539234 -67.72889 35.855335 -108.45476 -85.46501 -24.977785 101.69361 -31.478342 34.638367 -98.475334 -15.4462385 -40.207123 109.61346 90.13919 49.741505 29.420328 24.748632 160.8737 -30.347311 -253.28996 -85.03732 -14.933611 -83.43005 -55.93439 -37.526245 45.75666 18.858973 -66.344376 46.559124 44.973637 25.960049 4.944263 29.915188 86.53434 85.616974 -68.60522 255.14165 99.63447 53.221073 -140.6808 10.835426 56.111023 61.728336 -134.01712 -58.042686 15.905571 86.552246 -166.50568 -27.082403 -115.93847 80.49522 -60.116707 31.637388 -78.64368 209.67213 -78.30253 42.112843 -139.42957 -72.398636 12.477172 12.393957 64.67535	5'-GUUUGGCGACGUCCCACAUGAGCC-3' RNA fragment is an RNA fragment comprised of seven guanosine, five uridine, eight cytidine and four adenosine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-U-U-G-G-C-G-A-C-G-U-C-C-C-A-C-A-U-G-A-G-C-C. It has a role as an epitope.
25246410	-0.7296748 3.0749085 1.163528 -4.958497 0.9211588 -8.1130495 -3.0492249 2.792807 -6.294792 5.4423604 5.0586867 -5.2771487 1.9785136 -1.5857427 1.2883462 -3.9588 -1.1518974 -0.06274968 -6.2564044 4.1137614 -7.6281075 -3.8325772 -4.218174 -9.484562 0.48799425 3.574635 3.197686 5.0615788 -3.7221324 -6.6723814 -4.5307655 -4.6210723 0.8970952 4.373166 0.9579044 4.5316544 -0.13795538 5.430696 1.1705525 7.4842076 -4.2844124 -2.7900882 1.6051112 2.0365272 -6.350711 -0.7917907 4.5525575 -1.7361089 -3.6914153 4.1223216 7.877702 1.4038465 4.5749063 4.4067054 2.9871426 -2.0562484 1.3353891 -2.2504551 -3.013808 -0.34458417 0.56043774 -3.6747305 1.5592111 3.4232652 -2.8781276 3.0983396 -0.31523663 -1.0671662 -1.2631071 2.1802897 1.5356362 4.6083746 -4.657107 0.094641015 -3.518995 -0.9779018 -4.8189154 -0.25295976 0.3511418 5.260859 -2.1940775 -4.8813705 -0.56538165 3.2438543 0.88908094 -3.0472322 1.1439679 2.336221 2.0035267 1.2763494 -0.9926899 -0.016352072 -0.62422377 3.4761436 -1.3909698 -0.014427096 -0.18847328 -1.6882774 -4.3818336 0.078296825 0.25096497 1.3681474 -4.2596207 -3.6277196 0.95146996 -1.3093202 -0.09479096 -2.6973462 0.9381859 3.9292324 -3.9358373 -3.770306 -6.716381 -0.056094185 2.789748 -3.0087063 3.5868285 0.90450037 1.7703786 4.5923185 3.6584353 -1.8339897 -4.143324 -2.1657093 4.893827 -6.1277905 5.939651 6.8697724 0.65068924 1.682232 7.566751 -0.16463503 -4.5589848 4.4219375 2.7210107 -0.31152484 -2.3027153 -4.141119 6.2980123 1.2611754 -2.2251797 -0.75985926 2.6425214 7.4168406 11.387083 -6.5397944 0.42475832 3.618716 -5.731449 2.615218 5.659404 -2.5892973 -7.2162614 0.2961244 -0.69025314 -0.05824152 3.908244 2.6590927 4.2562556 -4.372017 -7.4017334 1.1905878 -2.9927034 -4.7687182 4.097995 -5.4812264 8.843354 3.3669689 -4.3482914 0.22112322 -2.392411 1.8394461 4.271869 -0.3798732 3.0257664 -2.9100895 8.986342 3.4607697 -6.3891134 -7.1792994 9.251859 0.27062944 -4.0802608 0.06193754 4.478531 1.9799149 -6.4846754 0.2625843 1.3387195 3.5169487 7.751969 3.9301314 0.12847878 -3.4227548 -8.208041 1.4637626 1.6433628 2.4945838 1.9781419 -1.9544959 -5.1062117 -7.3283257 2.2252784 3.7442756 -0.7518049 -1.1172704 2.7843168 -0.49505198 5.288297 3.2313604 -1.3713737 3.7806044 1.7561474 -0.54557586 4.363838 2.3967922 -6.895743 -0.30526456 1.9122689 -1.7273841 1.3492105 0.4709176 -3.3354986 0.8626268 -9.7037325 1.434614 2.5004861 -0.32636166 -4.266167 1.4372889 0.34028766 5.689144 -2.600512 -2.888202 1.1104767 0.062039375 1.8057586 -1.3627294 0.25682154 0.5090599 4.7512755 -2.0622957 -1.5715191 -1.6349279 0.6185643 -4.1623964 1.2006077 -1.1929734 -5.648083 4.3554635 5.904606 5.866596 0.6952872 0.81500006 -3.5586977 0.968381 6.7406583 -6.8819203 1.2597604 -3.9652793 1.594482 -5.568809 -3.5881736 -1.5704648 -2.6141973 0.39188242 2.40659 3.1301413 6.5913925 1.2233933 -2.3279037 -0.19512112 5.0745068 9.519577 8.4803295 -4.2557096 1.359692 2.3955514 -2.915226 -2.909307 -6.072823 -3.3607666 -4.8863716 2.2961657 6.7998676 -0.69403523 3.661637 0.88769937 5.6381097 -0.85836387 9.291842 0.80045986 4.870046 -2.6250713 1.048313 -5.3864822 1.9213152 2.11136 5.471322 2.8599405	S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine zwitterion is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is a tautomer of a S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine.
1285955	-3.8695195 5.7862387 -2.7069235 -3.88418 2.2061226 -9.518377 -11.157262 2.864412 -6.589179 3.9296741 10.03007 -9.61327 2.0118573 9.650253 7.2533555 -2.133786 4.1343894 2.0530763 -13.21194 7.4811687 -3.4416127 -2.5054238 -0.88613904 -9.209781 -0.9910764 -1.6893382 -2.4076996 12.146342 -2.8927023 -5.443589 1.6719904 -3.648475 5.339063 3.5956023 -0.7083565 6.3417606 2.9375985 4.389846 0.19092369 -1.795482 -4.896587 5.3339953 0.9297988 -4.487495 0.4707694 -8.234507 10.840567 -8.1379795 -1.2889206 4.143928 10.119106 -1.5402644 5.8621893 4.3835683 -1.0254858 -1.0440009 -7.1566606 -5.6527896 -6.1474733 -0.37988025 -0.73895454 -2.3519838 -3.6644363 5.0138574 -0.06329136 1.2866017 1.1228417 -1.0861462 0.028124645 3.1561294 1.5015368 0.791811 -1.9485363 3.233479 -3.4113307 -1.6955026 -9.041989 11.019351 8.96112 8.773752 1.3028418 -5.648482 2.0395417 0.99842125 -0.9447803 -3.9201481 0.24393633 -5.8424954 13.549813 -2.8876765 -3.321419 -7.4259896 -0.22449808 0.33262014 0.536145 0.59712124 1.3118067 -2.2982266 -6.927498 -0.327386 -1.1717354 -6.4160852 -8.122921 -6.223262 6.0018687 3.6412184 1.5645522 -9.049231 3.8922868 3.846581 -3.6994774 -3.7183955 -7.9632106 -2.0412886 9.851983 -5.107858 2.9104252 2.2869143 1.6071241 6.743292 3.3097951 -2.061619 -3.9683127 -0.32319185 12.023046 -12.104853 7.875269 10.650854 -1.3430476 2.556341 5.6470737 0.82479566 -10.170377 3.9198856 8.095626 5.7164717 -2.9889517 -7.697285 2.3366976 6.7321553 -2.5031567 -0.42490956 0.008864939 4.6994667 12.018854 -10.733849 -1.0076661 1.5722778 -9.904822 2.0577466 10.767128 -6.222957 -13.8633795 2.4830668 -1.5442754 2.3898838 5.3016686 -1.2509089 3.0751107 -10.212296 -5.830336 -1.4675254 -3.28347 -3.602599 10.96329 -3.9794042 13.346876 6.3470206 -4.1808357 -6.4821024 -0.009753868 -0.049061835 8.99963 -1.3593558 3.812619 -3.8571036 6.196401 1.69876 -8.711664 -0.10590954 7.8665676 -0.11982953 -8.996594 -3.6178274 5.559325 1.4494479 -8.437916 2.9626124 -0.7872256 2.0686958 8.786408 -5.1721454 0.6542654 -1.2517974 -7.2054553 -1.7126622 6.5173397 -1.2745676 0.7987884 -0.85490245 0.59216404 -10.815287 1.9507654 5.2719917 1.9582237 0.08829088 -0.061205167 -2.5236576 7.681329 4.073497 -2.3277116 7.9191008 4.7719398 -2.8491256 7.5129433 3.2074282 -2.7553587 3.8855069 -2.1643312 -2.9541504 6.776825 -10.306534 -10.727806 -4.2755623 -9.527534 0.81681 9.623104 -3.6495795 0.026600715 -3.9982781 2.5117445 11.326679 3.0082636 -3.0893986 -2.7601244 2.081856 -4.829895 1.3898304 -1.40167 -2.002346 1.558848 -8.141917 -5.3812065 -0.09566009 -0.21841094 -4.340438 5.9232717 0.32309777 -7.4733205 4.1506352 2.7320645 9.444941 8.338966 0.34317622 -8.007125 0.008347452 5.2985563 -6.7744894 -0.639921 -9.902845 -1.5716937 -7.155223 -7.1554685 3.1880953 -9.429943 -1.5434965 -5.5100107 3.630586 0.62336797 6.6897316 0.8054815 -4.8934984 3.1814365 10.577292 13.968699 -7.6746917 3.6877801 8.359014 0.7130043 0.7407177 -13.968413 -8.871174 -8.594821 10.51042 7.084747 -4.246382 7.381531 -1.5493095 7.25506 -0.6924998 2.5106382 2.4710436 8.857455 -3.6467633 5.8228493 -5.638108 1.0994093 -0.45873165 1.8783433 8.467532	FPR A14 is a hydrazone obtained by formal condensation of the carboxy group of 1,3-benzodioxolane-5-carboxylic acid with the hydrazino group of 4'-benzyloxy-3'-methoxybenzylidene hydrazide. It has a role as a formyl peptide receptor agonist. It is a member of benzodioxoles, a monomethoxybenzene, a benzyl ether and a hydrazone.
52929555	5.692831 12.363392 3.9911973 -11.038672 1.5348792 -10.475016 -5.734954 9.610966 -7.938275 8.302967 13.05695 -11.398813 4.4697127 -2.8905096 -1.6761117 -6.985096 2.629314 11.123006 -18.508703 1.4727207 -7.6460505 -5.483008 -0.70179194 -19.094912 -7.318204 10.241158 0.6725744 16.99518 -10.309463 -10.4029 0.8393154 -7.628589 -2.9456174 9.793094 16.042494 10.1542015 -5.457863 21.649237 -2.6142638 9.497774 -3.454503 -12.41249 -3.0270963 -7.1782427 -18.160404 1.7495729 -1.9647881 5.407873 -2.8142126 9.169492 14.3489895 6.6352086 11.054 9.828474 9.017167 -12.352598 0.72401845 -1.9877341 -1.6323247 -7.3392134 -1.7355254 -17.782873 2.2313895 23.069738 7.851554 2.5027237 0.72652614 -3.1039248 10.473524 -4.351939 1.1143742 -0.29752052 -11.234693 9.603148 -3.3588266 2.5573921 -6.022601 12.5444765 4.471895 4.056879 -9.870704 -2.0912488 0.6802751 12.046762 2.2238176 -0.34489033 6.5268497 5.739963 21.406395 -12.715285 3.738378 8.460154 12.116813 -2.7265623 -1.4652203 -1.7714795 6.3720202 -1.3795502 10.6752205 9.643792 10.208131 7.4533954 -10.23903 -2.3988159 -15.699484 6.9637146 2.8601894 -0.32886952 7.0728884 16.03885 -8.502913 5.5427704 -15.895685 -3.3453584 1.6281736 1.2885692 -6.470833 6.6128316 11.070738 14.7987585 21.057781 4.456199 -9.177604 -0.5235531 9.444557 -27.928968 15.28685 21.415222 -0.07972634 15.200336 19.296906 -10.396414 -8.705832 8.939351 15.963032 -4.92406 8.085488 4.70764 23.688177 4.2754064 -9.839775 1.3527364 -0.06703541 8.123798 19.39423 -27.730574 -7.4589024 19.79031 -16.615799 2.3051713 5.06985 0.22836865 -15.815634 4.111122 -7.3705773 6.834641 10.4335985 19.241512 27.594099 -4.5009155 -20.06105 5.398372 -10.614503 -11.921416 13.070161 -0.295415 12.099616 15.923378 -10.881259 11.745484 8.898297 15.550329 -0.9501257 2.594874 -4.607458 -1.0445709 24.703646 8.309895 -16.689886 -17.662355 1.534208 2.5569582 -8.465394 2.1712956 12.905946 7.6809826 -2.7755344 0.40163857 8.249973 12.556119 3.479889 23.606869 -1.1291639 -2.7906206 0.44502506 3.892335 6.4342375 10.367686 6.1379027 3.2707798 -11.93586 -1.0904449 7.79827 6.1928253 4.6205263 -9.448967 1.5172613 -0.21014713 2.6196802 3.5589893 -7.5588813 -0.004590757 8.351674 -15.739526 1.3885 -2.3285193 -8.410216 -3.701833 18.345953 -5.3433285 -7.527519 11.618614 -10.140946 10.032766 -30.123262 3.7416058 -10.297654 1.4287364 -10.31377 9.858093 4.123753 5.2042675 -8.125114 -9.006936 2.074092 1.0507258 21.191227 -2.6578584 -9.800587 -2.8209934 -2.2001717 -2.8059242 5.1383476 -4.9646416 5.6101127 5.2026496 1.1896024 -3.413434 -5.4120226 14.871201 11.462619 -1.5420029 -2.191621 1.7721183 4.278933 -4.911686 11.784101 -13.670182 -11.096591 -6.272953 4.056088 -10.01211 -1.9617517 -7.220803 10.625609 -0.34841216 3.1544948 -9.364227 12.484908 -7.293625 -8.284526 -4.8068967 3.8033812 1.8258295 3.357637 22.624641 -6.6377735 -9.160685 12.303274 -6.4492526 -7.4780383 0.25482887 -7.3460746 -2.8607008 14.497877 7.104987 3.9829879 -6.7067127 11.334444 9.44386 13.539823 2.4094772 10.92988 -2.3281558 7.6671925 -9.813644 6.700414 1.2621343 6.2578573 9.067379	1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are both (9Z)-hexadecenoyl (palmitoleoyl). It derives from a palmitoleic acid. It is a conjugate acid of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate(2-).
7043903	0.22231826 0.48418513 -0.8446268 -0.16743979 -0.3245766 -0.89158225 -1.7533622 0.33797157 0.10037592 1.1477966 1.8738904 -1.4492481 -1.5729496 1.6770507 -0.39050764 -0.005814813 1.3464663 0.37291375 -2.1793118 1.7703106 -2.032876 -2.0212688 -3.2088764 -0.56281376 -1.2324358 0.14928648 -0.4490171 2.9356415 0.6759047 -0.57814056 1.7988498 -1.4820254 0.50853866 1.9630154 2.9285207 0.35592297 -0.52588636 1.2088661 -0.69443136 -0.9141318 -2.0461686 -0.41660285 1.3101635 0.51395047 -0.05152309 -1.2181021 1.7007091 -0.82827854 -0.58030164 1.6392454 2.589444 -0.9484999 2.1187067 0.6859056 -0.13780053 0.55780476 -0.69409394 0.6378452 -1.3215659 0.018677372 1.1547761 -1.1822236 -0.6416557 2.0481942 -0.52444947 0.051005054 1.4455628 1.258649 0.9378295 -0.46470064 -0.9695052 -0.24332793 -0.24212614 -0.6172068 0.46378756 -1.1663002 -1.6377013 3.9649425 1.4143558 1.252714 -1.4868864 -1.6161289 0.9752201 2.0200512 0.6468451 -2.1384494 1.7034605 -1.2452413 3.3822536 -1.1087296 0.07086095 -0.15824568 -1.0683665 -0.46029985 -3.283598 0.5255735 -0.61774945 0.19111305 -0.16317898 -1.0215685 0.5884341 -1.6718236 -2.8275545 -1.1036005 3.3037338 0.6075786 -0.5117383 -1.0102451 -0.34668323 1.2381917 -1.470077 -0.4500466 0.35468546 0.4126699 3.4822469 -1.6584377 -0.5691631 -0.11994459 2.3948667 1.1364874 1.0063215 0.12656118 -1.9759175 -0.46243256 1.7788644 -2.9901707 3.0839992 1.2466239 -0.8482265 0.88038814 0.6109663 1.055039 -2.381515 1.329817 2.9793565 0.87910354 3.054953 0.1434711 1.3801212 1.7457708 0.3800098 -0.72543544 0.4538406 2.0070617 0.6483002 0.5887844 -0.21855569 2.3476636 -1.8747275 -1.282968 0.51206577 0.6559783 -2.1472976 -0.22340405 0.4545223 -0.4170141 2.7091765 -0.11576964 1.1055821 -1.015186 -2.0617788 0.019138828 -1.9812323 -0.60007846 0.2093575 -1.877651 2.9241579 1.2908006 -1.8710563 -1.1751713 -0.3399083 0.85887504 1.6468741 -0.97890806 -1.1244597 -0.9480766 0.5086685 1.6476135 -0.02864888 0.65638345 -0.72246027 1.2696259 -1.7147956 -0.34034848 0.6317315 -0.43910006 0.36715224 -0.19335604 1.5777853 0.57632583 1.6750827 0.9418713 0.524855 0.58180106 -1.3340412 0.7202779 1.2176387 0.052253664 0.75852823 1.4002109 -0.6493123 -0.27028444 0.71102923 2.5592566 0.96385026 1.1113249 0.74214226 -0.35519493 -0.10719596 1.514114 0.9164372 -0.516577 0.21493359 -0.89395034 0.43636918 0.75874305 0.30985883 -1.4028496 -1.8240708 -0.285358 1.2842953 -1.5880072 -1.0713545 -0.22337511 -0.14634618 -1.8077549 -0.5012175 -0.7173027 -1.3021445 -0.02461595 -1.0570238 -0.47418502 1.5150589 1.2156287 0.5588434 0.40785328 -0.085092 0.75582606 -0.11538579 -0.16409907 -0.53695947 -2.716988 -2.3569403 0.44426858 -0.18684238 -1.2082897 0.32499266 0.8814835 -2.798356 -1.0332336 2.1874294 0.6517088 0.9692997 1.8498898 -0.4329039 1.3040816 1.3300116 -2.8676245 -0.045522865 -0.34761423 -1.0799317 -0.65939415 -0.7979484 0.16032852 -1.461629 -0.9380146 -0.5882987 0.49614275 1.7575411 2.063365 -0.5163944 -0.8771305 -0.02072823 -0.043291084 2.8869011 -1.5614052 0.14125712 -0.40183318 -1.730792 -0.856159 -2.7639217 -1.1337048 -0.9343826 2.0486014 1.538 -2.543504 -2.1738195 -0.68504435 2.0181828 0.47575414 0.29571548 -1.2647629 2.921091 -0.9135761 0.0519737 -4.100304 -0.10612163 -1.5046154 -0.7748162 2.1664658	L-homoserine lactone(1+) is an ammonium ion resulting from the protonation of the amino group of L-homoserine lactone. The major species at pH 7.3. It is a conjugate acid of a L-homoserine lactone.
71581108	0.7449467 14.980983 -0.78197676 -23.23031 -8.535321 -25.713373 -4.9901166 13.970959 1.8599489 24.698608 19.648073 -16.544579 8.208296 10.849406 13.470786 -21.84828 15.017739 -5.357605 -49.88787 -4.423588 -6.344447 -28.822582 -22.39447 -27.96944 -18.76155 -0.5580998 10.605583 46.56926 -13.018848 -23.456564 -2.6695056 -3.9003425 8.476088 14.3026495 39.12159 13.47514 -4.6626663 23.069252 2.8055625 1.1306798 3.5184083 -3.8751802 -1.89082 -19.298176 -25.491945 9.572994 0.8694677 10.72373 -5.6148624 27.841845 28.97426 -12.880323 31.912899 25.093498 30.1705 -10.500777 -10.842885 1.135096 -8.899965 -20.513561 18.682219 -22.654238 5.399115 31.894829 -15.957462 11.191058 13.556809 -7.051553 22.378267 -7.3278637 13.825666 15.685522 -41.856606 9.70876 -9.320424 -2.84848 -34.809048 15.22757 10.824023 -9.668922 -25.99746 -7.7981668 -13.762277 12.549047 9.712204 -2.778597 13.935427 -1.2171454 26.291517 -8.536021 -5.085178 10.895172 24.359291 8.101918 -6.041369 -3.6654358 26.143972 1.5566747 11.831117 -6.3326592 19.577494 0.15441266 -31.357458 -12.175767 -7.6835957 12.940579 -4.6726255 -6.016496 17.654093 20.812704 -19.405115 10.166603 -26.916086 -4.5104184 7.429492 -16.143114 -15.453975 12.5714855 24.186346 37.01495 33.150185 6.359064 8.152241 8.060711 12.770202 -57.358227 39.93826 32.959587 -13.657894 32.426502 16.813526 -0.2850039 -37.3292 31.997889 41.950844 -2.9118109 4.1463437 5.506407 63.37083 35.29709 -23.285368 -1.0713644 -1.9606636 23.704601 36.93896 -67.71732 -11.413856 28.111197 -47.549786 6.5240483 -5.958789 3.927207 -49.059444 19.157797 11.81873 -0.54187614 32.23131 42.47537 59.52517 -19.827501 -53.72204 11.33387 -18.724237 -24.3999 14.619765 -7.1655045 28.458927 33.6121 -32.42922 7.547193 19.639454 37.957283 4.930374 7.289923 -18.96583 -10.827383 46.387745 35.87878 -14.726014 -19.133883 -8.525113 4.028961 -27.945282 -1.8376278 22.212763 5.386754 -9.8505945 -4.46369 4.90008 5.8325844 8.380356 39.822098 14.175566 -4.816449 1.4386337 9.7284775 20.874172 2.54009 5.6147375 14.20849 -7.087203 -2.2158258 18.351887 27.928175 2.5713804 -5.7955112 6.035215 -8.423314 9.173799 11.025939 -15.20982 5.706644 -5.147553 -25.870031 5.037377 0.8422245 4.260479 -2.7435029 29.061764 -8.2094345 -3.4604592 24.939142 -21.168737 20.258463 -36.706795 6.4339504 -18.151249 10.0922165 0.68688107 13.181085 1.5989087 9.849573 -10.938557 -16.334206 8.504622 5.2731266 20.921457 -16.950457 -24.201488 -26.221523 -4.0177994 10.72074 1.1923094 -16.029339 3.8312004 10.955201 1.4853195 -5.637034 -11.189181 20.5929 12.12366 0.8947306 -1.8069559 7.6964097 9.345008 0.34830853 14.262681 -29.346008 -13.229751 -4.8950686 -8.351006 -32.854893 -8.399917 -3.0888119 6.488931 13.183507 15.481614 14.880154 22.662418 -11.422796 -11.974517 -4.556657 15.991374 7.669719 15.998111 32.165146 -3.8848186 -6.9818673 18.51851 7.588088 -24.68765 21.44763 -15.924997 -5.1046715 26.52679 -12.651383 -7.1549625 -9.148681 36.379173 21.061983 30.001106 3.699931 29.002056 3.0784051 4.2931385 -30.196474 0.14990601 10.824946 15.734151 11.142024	Alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.
5881	5.766037 4.327341 -2.7358801 -0.9843941 -3.5048366 -5.4301233 -6.5665517 -1.7347853 3.0000288 7.677767 5.8504844 -4.114231 -1.235674 11.481003 2.897641 1.9551373 10.25171 -2.0791874 -6.8999443 6.441927 -5.7415695 -7.5890713 -8.360066 0.025152922 -7.2298737 1.601669 -0.31101224 12.784803 -0.44332552 -5.169069 0.73605734 2.5440683 -0.45478123 4.6832013 9.2474575 -0.3579194 -1.540837 3.529341 -5.545597 -0.044100925 -5.4029803 2.7232754 11.942137 -0.22307384 0.706659 -3.7753265 3.582595 -2.8002803 -3.119298 4.5080585 5.1896324 -4.5087066 5.165926 -1.8913211 1.7631302 7.125367 0.5700685 5.883649 -1.3225023 0.88992965 6.48623 -5.0688186 -4.8218994 7.9500647 -3.6181908 -2.910759 1.1467363 4.702218 1.1376197 -2.6464815 -3.8254664 2.1169236 -3.2356317 -1.4957266 5.745954 -6.1607857 -1.364941 8.496959 4.1328363 4.322135 -2.371202 -2.7088706 -0.47157812 7.2526145 2.4482613 -6.387738 3.601102 -4.3486605 11.03446 -5.776214 4.334429 -1.8094103 -3.972826 2.649025 -2.4940448 4.8964314 -2.3198974 0.45287433 -4.5439343 -1.3453052 -0.74877465 -9.975822 -7.7943835 0.68507934 6.7470026 3.4051518 -6.835806 -7.967808 -5.5748553 6.6074724 -8.366954 2.3788805 5.6776795 0.016976729 6.729363 -5.2002406 -0.16940741 -1.710398 4.7741184 6.286703 2.8098078 2.7348754 -3.3577032 -3.1476257 8.569805 -9.1076975 8.192993 3.3030744 -4.2908645 8.750228 3.0860455 2.39394 -8.25742 1.5762744 8.357506 3.1788633 5.527994 3.7423406 5.8928294 7.978037 -5.4600253 0.50627625 1.0979061 4.830732 -0.118482 -2.7854939 -5.6319933 4.402385 -3.5456755 0.7061768 -2.5992024 -2.8814423 -5.0367217 1.4791694 3.4644792 -2.3240376 5.552555 2.9505415 4.6824927 -3.6183255 -5.3068547 1.7643533 -7.5571203 -2.9467194 -10.24757 -2.2810645 6.5059376 0.6911778 -3.82691 -3.0871773 -0.56088257 2.745154 0.959298 1.3362933 -1.9324051 -2.0708587 -1.4714104 7.165655 -1.0491713 4.9378996 -2.727673 5.960017 -7.2986956 -1.1191359 5.1274 -0.67103064 -1.7726712 0.29680818 1.7549447 2.0025811 6.8141584 5.4475226 6.091332 -5.150783 1.322856 2.4304974 6.9261937 -0.76590455 1.3050278 2.8132186 4.207179 -1.9287026 6.3278613 6.561094 5.1755567 6.6357617 2.6043148 -1.4229032 0.8184419 5.0767145 0.2513301 -0.8490115 -4.4312205 -4.675448 2.7555695 2.9929175 1.6163661 -4.17807 -2.5484898 0.86887956 5.649398 -6.6497707 -3.226284 0.13566566 2.0505447 -8.0765295 -2.181159 0.10566887 0.8323461 3.8280368 -0.96318424 -1.5353935 6.1940055 -1.3702506 1.0118101 3.341552 3.3468096 1.1197816 0.1340841 -7.9873867 -5.3894763 -3.04695 -4.657526 2.021964 -5.416019 -0.9013915 0.7846402 5.5242434 -0.55192906 -5.379977 2.1893113 2.0119452 -2.271743 1.9647237 -0.48012048 7.082599 5.8970838 -3.7370987 1.997111 1.4865644 -6.7259603 2.2835646 -5.1043243 0.1670265 -7.1415644 -5.80847 1.3566954 -2.712207 4.337407 -0.6315314 -0.95424855 -0.6405828 -4.4732757 7.964477 6.013241 -2.2253819 -1.7902896 -1.9852288 -2.5204062 -7.0657516 -9.17334 -4.1064734 0.5781404 1.7078016 0.387255 -8.003142 -10.4474535 -0.5459901 9.159872 4.030592 0.75810915 -1.9781641 11.196774 1.1976255 -3.364589 -8.779743 2.0733473 -3.440794 1.1610907 4.666417	Dehydroepiandrosterone is an androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3beta-hydroxy-Delta(5)-steroid.
130628	-2.2869732 5.627957 -0.7717614 -1.7466402 -3.4832084 -10.8348255 -2.6038294 1.2922479 -1.5791063 1.4180952 6.4623704 -6.2806377 -1.8654233 3.6736581 1.6608322 -1.6318716 -0.71769416 -1.1866512 -12.605345 5.1925497 -6.959685 -5.571189 -1.5640544 -3.8352106 -4.2859864 0.37770852 1.5281851 4.850869 -3.827458 -3.7477088 -0.47885805 -3.1493292 -1.2326943 5.6736193 4.989955 6.0092397 -1.9401455 3.8916345 -2.286037 2.898954 -2.7258725 -0.32965738 -0.80168957 0.38749886 -4.5189834 0.84723747 2.2936623 0.5967917 -3.4566905 6.466007 4.907502 3.2053518 3.165177 2.462313 2.7723365 2.7867045 -1.4048024 3.6922896 -1.3182894 -2.8859265 0.45936614 -5.02905 2.8988876 4.4623637 -4.8213544 2.0177755 4.658953 1.1658208 0.72769624 -0.50217634 3.228497 3.6745698 -2.0152934 0.38420916 -3.2399764 -1.7142262 -5.923748 4.016582 2.044203 7.160404 -3.1673496 -3.7155974 -0.03159211 3.6282923 1.1741724 -5.299847 -1.4120219 3.316642 6.489699 0.43585294 -0.5567856 -3.336158 -1.9199524 2.8445547 0.49364907 3.3077857 2.6249661 -1.1046168 -3.4045012 1.4500831 1.3317518 0.50666326 -5.042855 -3.0365124 0.58070415 -2.2652397 -5.3980627 2.3910627 0.50010556 0.10573554 -6.103787 -3.6952567 -1.9233725 -1.2058827 1.9408145 -0.40100116 -1.8924772 4.594649 1.6375756 5.6874614 3.3761778 2.4083562 -5.3534455 -3.170903 2.85724 -3.9064853 7.302595 5.671567 -3.658303 0.51406664 3.7837014 1.5028522 -3.409731 3.1436107 4.632149 -2.2270384 1.0815384 -2.2793436 7.3510046 0.57059336 -3.3533573 -0.5559144 0.08090326 3.2755823 9.171695 -6.0086513 -2.8065727 3.745918 -0.5992036 -1.1967937 2.4511611 -2.209741 -3.9494467 0.22310571 2.7592912 2.6282384 4.714861 2.1949787 4.7772183 -0.71898615 -4.4307427 2.2347336 -1.5289344 -1.5337003 1.6932938 -1.089568 8.189847 0.50273037 -2.4300506 0.013920285 1.088115 6.6325655 2.565463 -1.5370861 -2.9906769 1.3273234 9.475702 6.7825274 -3.2968302 -7.0569963 -1.2312757 1.5421954 -6.6087055 2.0748677 2.6809528 2.461286 -0.84015656 -0.72127485 4.644617 2.2562022 4.567413 6.0385885 4.1679463 -1.0417942 0.7598517 0.38479748 4.5854387 1.5645962 -0.26806912 -2.0093725 -2.4775414 -0.6331446 4.2826347 3.4795048 4.0251727 1.4251504 -0.35685444 1.0159552 4.6441393 2.5853384 2.1590853 -1.2179785 -1.2334087 0.66509736 0.6828847 1.6974387 -1.5628779 -1.1573564 2.6692986 -2.3207674 -3.3536303 1.305497 -2.1692352 3.2635176 -4.223719 -1.4529277 -3.078536 4.02296 -2.4342356 5.648067 0.8792629 4.8342857 -1.0797774 1.3840537 2.5399027 -3.614553 2.5148957 -0.58007234 -6.2628903 -3.5409877 -1.5143853 -0.8993902 1.230355 -1.0870489 3.7355278 0.9403441 -1.1103963 -2.645938 -3.3982964 1.3117987 2.9459488 2.9779923 0.28258917 4.4097342 -1.3210659 -1.4699142 2.4345562 -2.3097222 -0.0013430975 3.0329638 1.8488401 -3.4356863 0.83592975 -1.2245197 -0.60303533 -0.8441919 4.1422997 0.9979062 3.8039737 -1.8709428 1.3275367 -2.7292292 -3.5508962 3.4121988 7.7671585 5.0900545 0.048281014 -2.6334136 2.4657695 -1.2876992 -4.0389795 -0.019737622 -0.39480525 4.930193 9.006476 -2.4190896 -0.53227305 0.60505867 6.1481276 3.4438992 5.879841 -3.2144666 6.993161 -6.657363 -2.352911 -4.444313 -3.8562548 -0.22567487 6.0346365 1.6126823	D-glucuronic acid 3-sulfate is a monosaccharide sulfate that is D-glucuronic acid esterified at O-3 by sulfuric acid. It derives from an aldehydo-D-glucuronic acid.
135398748	-0.8384707 7.1025815 -0.040132415 -3.7693665 1.1382325 -6.5366817 -4.62219 5.662761 2.1054082 2.6583421 3.8927245 -9.342906 -2.1913383 7.704475 0.24298032 -2.0424895 0.98316044 -0.13855904 -11.91452 3.5001068 -6.1435733 -2.9744446 -6.7833605 -4.815179 -2.8633375 0.20970199 -0.6323587 4.718428 -0.45088795 -5.331224 1.8700511 -1.1475044 0.5672084 4.236199 6.6751957 2.9347546 -0.8087911 5.231421 0.80010235 -2.381062 -0.4432794 -1.8659129 -1.1309335 -3.0368156 -5.3884006 0.10047011 1.5067978 2.8466992 1.1578268 4.112441 4.5422215 -0.7835621 2.1682503 3.9382439 0.3982957 -3.8310509 1.6845982 -3.4973319 -3.2900248 -3.9091697 -1.901337 -2.0634491 3.884508 2.9650383 -3.2921588 0.72398096 1.3786805 2.0209332 -0.39588848 2.8617728 0.042919625 -0.022697631 -4.2116013 -1.4397681 -3.2771673 -0.051692516 -2.659559 7.0267663 4.1360974 4.1206284 -3.0999753 -3.763426 2.0002165 5.080273 -0.32702807 0.20827438 4.890027 3.5896091 7.150773 -4.9054837 -1.5677218 -1.9683378 0.61692905 -1.0438184 -1.0923604 2.1784618 -0.63955253 0.2605316 -1.5844482 1.6797794 -0.67059374 0.45629576 -5.750183 -0.51399004 1.5376408 -0.94300634 2.5776865 2.562271 0.13474974 4.5468454 -4.545573 -1.7876076 -3.6677682 -3.3913636 7.4817104 -2.5009034 0.8485129 2.473836 5.265435 6.6869235 5.5997696 0.44231877 -10.844104 -0.8206528 3.7967129 -3.3136272 9.729035 4.548673 -0.14798163 4.4847426 5.330067 0.2299702 -7.045018 5.032061 10.406463 0.9350861 1.1626157 0.07119245 10.104209 5.8366046 -1.3159715 -2.2846987 2.880536 6.553182 8.824705 -4.27289 -3.2619221 8.711296 -7.4710355 0.8349294 5.504989 0.52144086 -11.54136 0.6534329 -2.1196887 -0.34736145 8.15254 4.8199105 5.562886 -4.2418046 -1.9045132 -1.5133072 -8.450631 -4.429192 2.8555186 -6.3446345 10.9458475 3.1904166 -1.3647897 1.2616441 0.44384575 -1.4223592 5.708291 -4.386941 1.6166205 -1.7519284 4.9302125 1.5471026 -0.85799855 -1.1233381 0.6261527 -1.9408928 -0.027773172 -1.0354973 6.8971624 -1.7943178 -0.32365784 2.1784043 1.7303836 -1.3749676 8.832556 2.5942903 -2.5832965 -1.5600325 -4.054684 0.81643826 -1.4013798 -1.8246465 -0.24125764 -1.3010257 2.0567575 -4.405637 3.6822395 4.806562 2.1359894 1.5086263 1.0419482 -4.5384145 4.8536158 2.6673505 1.4556359 4.72072 1.9279644 5.4334145 1.839484 3.8050518 0.71832836 4.0249476 -0.054663032 -2.5081456 -0.2491315 -9.774112 -4.2429647 1.2735118 -7.990442 -2.994397 0.52143615 -3.168421 1.1674993 -2.5451965 -1.2282801 3.4726744 -1.8664119 -1.1726614 -0.37434465 0.2410486 5.0945253 0.966028 1.0395044 -0.69945794 1.4539496 -6.8634815 -2.8982224 -1.6841488 3.6064706 -0.11290482 1.943034 -1.6961892 -1.4992284 0.94315696 5.863921 2.4200368 3.4899065 0.9139398 -0.4731302 -0.045335293 1.1288366 -7.8102083 -1.4069899 -2.6432953 -1.1473287 -3.7564192 -1.8245003 3.690716 -0.62735635 0.44005153 0.69657236 0.6722334 1.4583662 -0.32622495 0.91723704 2.1236866 0.011002049 0.73912024 8.568936 1.7528838 2.5579917 -3.0218687 0.0013290606 -1.4201885 -1.5496697 -2.51226 -0.052948125 0.11070077 4.408022 -3.1908352 -0.6687238 -0.9597838 2.3582368 -1.9119382 2.2122257 -0.116900764 6.2890224 -4.3566294 0.3528796 -5.8903985 -0.4561674 0.42901263 -0.12942263 1.8610401	Penciclovir is a member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has a role as an antiviral drug. It is a member of 2-aminopurines and a member of propane-1,3-diols. It derives from a guanine.
121232679	-18.91824 77.7839 23.291317 -81.83735 27.396454 -152.61375 -12.695851 44.564 -7.9515066 54.433506 41.70504 -91.23441 -27.953924 -3.298911 16.928337 -64.56161 34.275646 -35.814137 -184.2754 85.23495 -108.64812 -111.81286 -83.594406 -122.737236 -65.20188 71.233246 54.50044 78.11679 -40.113094 -103.21865 -0.1556345 -46.733883 6.062991 118.17068 107.08362 36.335464 -39.734154 128.34033 11.297877 83.504395 -82.57925 -23.485325 -25.358131 -7.431534 -115.86318 -10.6492405 -0.57489693 41.14553 -36.919235 153.39963 84.25817 14.80068 68.07863 46.94697 115.090965 -14.551831 25.572977 39.63188 -28.455788 -37.792854 4.9342933 -60.730247 62.569134 63.3606 -56.642544 28.27291 48.17474 30.853012 1.0349691 -18.376446 6.201512 67.975555 -117.81602 39.31978 -39.25471 -41.686348 -104.74428 45.051117 27.831234 75.49778 -108.62991 -79.7854 -57.824844 73.71105 71.18185 -33.825134 48.218956 61.09748 103.044586 -23.70722 -16.035074 25.048502 -13.864895 58.022663 -25.01899 -17.90225 49.03957 -7.605935 -17.963135 21.887465 64.39953 15.310926 -99.8458 -25.148884 31.629744 6.127217 -8.681255 -13.499214 4.7038984 105.73358 -106.08913 4.362681 -56.7908 0.8994029 79.44191 -60.454666 5.568191 62.09992 49.24326 106.13745 93.64502 5.8380914 -102.51718 -30.874022 74.23788 -182.08136 171.7369 115.80156 -43.90605 93.36911 118.70981 -11.546688 -109.18965 142.92159 148.67747 0.9472356 6.4442573 -26.440454 180.83862 61.67365 -65.33331 -23.630167 46.295563 84.44252 175.79785 -127.54765 -50.707172 131.21416 -140.36191 17.928747 76.85298 -1.2848041 -78.16084 40.89807 -40.04682 13.322323 144.81824 82.367386 170.47331 -67.4901 -171.69356 6.3418922 -87.24963 -69.06535 77.56892 -65.4168 212.17516 88.101326 -99.00612 14.629026 14.142289 90.93141 55.926075 2.0531294 -2.0503745 -45.055317 158.67075 127.936615 -134.74626 -123.53239 25.489262 4.8941774 -90.53909 31.189177 75.21607 17.22328 -27.006706 -6.864777 44.2512 57.32656 121.55265 101.3413 15.579753 -4.802662 -38.156025 28.941486 35.03855 51.64431 33.521023 -4.5939045 -48.247772 -65.79028 53.45285 112.92631 5.396495 -44.811733 22.887747 43.787605 27.958443 85.45153 1.5987862 14.36033 0.8170375 -51.867233 20.051613 69.9851 -90.30477 4.9493246 54.624043 -27.08153 0.660792 18.968187 -59.71399 63.226677 -126.474525 -34.74956 -47.327564 24.885342 -35.758465 51.77315 -7.884164 39.53007 -70.60106 -46.33485 16.881088 53.049667 104.599236 -6.3683143 -57.691376 -8.066544 27.171328 0.3098889 -9.555228 -31.055561 46.331722 -23.937998 29.319653 -45.208725 -54.601067 34.726986 99.82431 43.93846 -19.370625 64.62583 -12.399183 39.31077 88.393555 -117.159645 -20.276388 -26.136505 -8.416438 -90.99606 -11.728337 -8.679655 35.37221 -7.4778333 62.49187 53.853203 111.814896 -34.25208 -35.079323 6.2684846 55.54224 55.238476 142.22182 43.512352 -31.115881 -28.645712 21.80989 -0.1154729 -62.669292 -29.400269 -18.387083 11.6166 120.19421 -28.731062 -1.6059388 -15.137873 97.99656 -5.5704412 118.16271 -32.260216 121.706856 -25.084845 20.845093 -130.46342 31.567226 1.6947616 82.87594 52.597122	H2N-NLFQVVHNSYNRPAYSP-N-{54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,14,25,36,47-pentakis-[5-({2-[alpha-L-Rhap-(1->3)-beta-D-GlcpO]ethyl}sulfinyl)pentanoyl]-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-yl}-G-NH2 is a carbohydrate-functionalised sequence-defined oligo(amidoamine) in which an Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-Gly amino acid sequence is linked via its terminal glycine residue to the amino group at C-1 of a 54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-ylamino chain, to the -NH- groups at positions 3, 14, 25, 36 and 47 of which are also linked alpha-L-rhamnosyl-(1->3)-beta-D-glucosyloxy disaccharide units via 5-(ethylsulfinyl)pentanoyl chains.
10008440	-2.556843 8.975944 -3.163932 -5.465248 -1.2153215 -17.27639 -4.5495324 2.2845232 6.379286 1.4132867 10.054378 -13.749446 -2.5150673 18.427078 9.7127905 -2.0865948 10.787113 -1.569404 -26.672548 9.986111 -3.470896 -15.5288925 -1.7070277 -9.182637 -0.50029445 -1.4481375 1.3361055 14.704497 -1.8450172 -6.9736114 0.033817366 -0.7239209 6.1938143 9.503881 8.251801 7.035451 -1.4391829 7.321956 3.4556959 -3.2744746 -4.912366 3.1424503 -1.8360045 -11.749537 1.1334494 -1.9547375 10.455761 -2.7425237 2.866533 17.09379 11.165126 -1.2699585 7.223817 7.2168126 3.3569083 3.4885292 -9.949059 -3.228008 -4.847983 -3.131422 -2.693255 -4.5329285 -2.7470925 3.4756346 -6.9014406 -0.8075044 3.7163858 8.057344 -5.492921 5.6538267 6.8361406 0.38156426 -5.444678 0.5157046 -2.7947285 -9.6761265 -16.294464 17.760544 13.2567625 14.595146 -2.7425709 -9.734058 -2.3596225 2.4137428 2.0525584 -2.5501983 2.8648157 -4.9359713 14.137833 -6.715518 -3.087028 -6.166773 -2.078553 2.424916 1.9048607 3.0205116 6.6113 3.8478804 -7.304758 -0.9373418 4.126003 -12.998773 -17.323343 -2.7241864 11.328238 1.9609802 -1.9698427 -3.684355 2.8120816 -1.5455182 -7.903362 -1.5560126 -1.5523121 -2.8080673 15.882427 -8.918064 0.82969254 -0.26872736 7.138031 12.886602 10.734758 1.6683671 -12.763065 -5.2892933 12.4261055 -15.93205 14.137396 8.350936 -10.880081 7.0204887 4.7299757 3.6976852 -17.678566 4.9134426 23.490078 10.473557 1.2889522 -5.0121794 13.455632 18.961075 -9.843951 -3.547659 -4.289591 7.2225933 21.393223 -11.985542 -8.100734 6.756525 -14.680355 3.2349167 15.736238 -3.3111598 -27.321043 6.559188 -3.7081964 4.839707 16.613531 5.6622534 3.840244 -12.288042 -10.8069935 2.7376153 -6.4783397 -4.2158837 12.4137745 -7.5452714 26.171827 9.917824 -7.1139107 -7.042378 1.0671791 6.015291 11.964777 -4.752105 -0.71265316 -1.5218767 11.21681 6.593735 -4.7712 5.6563225 1.8085717 -2.0423946 -15.184302 -5.5068583 3.3918025 -5.8064656 -8.554262 4.096854 0.12565145 0.9354965 6.8798876 3.9785557 2.8044834 2.4150412 -10.750829 1.1699473 6.257238 -4.475169 -0.55610365 -0.84168524 2.5165954 -12.775188 5.055683 9.693931 0.86760485 0.30155444 -2.5560486 -4.14927 7.579335 5.545742 0.4170751 11.407353 -3.3012002 -0.8085373 2.9079783 3.217556 -1.4294662 7.040822 2.5156903 -6.6035275 1.868519 -9.866292 -6.366303 3.9245 -10.0158205 -7.0410404 5.450061 -3.9880087 5.64575 -6.685259 8.1144905 14.093269 4.520769 -3.6730256 -6.330862 -0.2711602 0.8112947 -0.63547605 -3.4888082 -7.8499827 -2.191414 -9.642007 -8.779822 -1.0735871 5.264594 -4.067908 4.6910744 -2.5813634 -3.0963807 0.122725174 3.788959 10.72969 1.6786097 2.5123456 -0.6676722 1.8113915 3.6469238 -12.934362 0.21407533 -6.2590857 -2.7514784 -12.734836 -6.9540777 4.7159877 -7.6463895 0.92648035 5.410206 3.384557 4.1857553 4.6996036 5.361785 -1.9006844 1.3051416 15.6656275 17.625544 3.2180622 5.7971816 3.747773 6.199298 -0.5790324 -14.861289 -10.7898855 -6.759526 8.206096 12.853975 -12.162914 2.3764257 -1.364645 15.890935 3.2345958 1.1306806 -0.7983291 16.851114 -3.3655655 4.322095 -13.638203 5.3494005 -3.1210515 6.800527 9.864024	4'-O-demethylknipholone-4'-O-beta-D-glucopyranoside is an anthraquinone that is knipholone in which the O-methyl group is replaced by a beta-D-glucopyranosyl group. It is isolated from the roots of Bulbine frutescens and exhibits trypanocidal and antiplasmodial activities. It has a role as a metabolite, an antiplasmodial drug and a trypanocidal drug. It is a beta-D-glucoside, a polyphenol, a methyl ketone, an aromatic ketone and a dihydroxyanthraquinone. It derives from a knipholone.
9543186	8.0430155 21.768438 2.1158023 -5.026804 6.481987 -24.31192 -6.066743 14.730175 6.046656 15.877392 14.178804 -12.834517 -0.63504916 12.872124 8.769345 -7.264048 9.875842 -1.8547629 -31.665417 17.087202 -20.790527 -19.224936 -21.922102 -14.823761 -15.960627 6.255184 3.9613044 17.929808 -6.52433 -14.90032 -0.06763705 0.8028063 4.4518566 16.55922 19.20227 6.0759797 5.4653807 17.246338 -0.3960078 2.1185486 -13.347742 4.624079 -0.102112055 -7.1292057 -16.220741 -0.8501139 9.113721 -1.9206043 -3.7094762 9.395572 21.75951 -3.1778479 12.664123 9.39799 17.392778 -2.4665754 2.4247394 -0.53091437 -8.848148 -12.383519 7.388997 -11.4431305 9.983594 16.009134 -6.978603 -1.0178702 4.396145 3.2621472 3.3788896 4.9683647 0.16393574 9.666573 -20.916733 7.0945616 0.5228431 1.5966089 -17.068737 9.197403 6.644459 7.1967497 -7.2957954 -9.914902 0.21947457 9.201553 2.6240296 -4.718649 12.421305 4.2339916 17.246037 -10.700432 -4.352068 -2.9954648 5.83114 5.539369 -6.546695 0.34798357 13.145999 -3.4180243 1.888078 1.1661373 8.37819 5.960798 -12.689625 -1.702983 3.312364 -4.005296 0.8535056 -2.6171556 5.4478817 20.753448 -17.640696 -5.2176642 -10.484758 -1.24972 15.497127 -4.1944537 -1.196964 0.8134473 13.719335 12.964153 15.554413 -2.3991327 -25.309296 -0.722764 12.930989 -21.118797 29.53234 13.489122 -4.4258695 21.47096 13.133631 4.2337065 -19.83797 19.4535 28.442894 2.3823936 7.4773617 0.45012897 25.134531 18.70998 -0.3052279 -5.767854 5.044699 16.825785 26.259851 -21.163237 -6.6162972 24.468367 -23.93318 5.011552 16.343569 -1.6682646 -23.848225 3.9433115 -7.8163066 4.6210933 20.533373 19.791634 21.756414 -13.352345 -12.983549 -0.06867924 -23.624699 -9.224579 7.576353 -12.342044 30.327518 10.44944 -16.94602 -4.878352 5.6324778 10.13765 13.955174 -6.103105 3.0146434 -6.362049 20.90417 9.599494 -0.3992175 -0.40619183 2.5170038 -1.6822971 -6.9920783 -3.0446262 16.191185 -0.40989432 -3.696934 -3.4545114 0.6794248 -2.4694233 17.314945 9.5879 4.3626194 -4.8434553 -6.4877086 7.4702296 3.741723 -4.649085 -3.424218 -1.6641632 -5.9958215 -13.53763 12.777198 17.352745 1.8392298 5.494405 3.837616 -4.4730225 12.704503 15.611825 5.2664475 6.098989 -0.5976184 5.2341323 2.0224462 13.073698 -6.467809 8.47671 10.956414 -3.366573 -1.0454078 -11.448603 -8.225284 6.3336706 -14.281149 -12.727055 -4.910793 1.8268249 3.033868 -3.4270554 -0.4009059 13.513831 -4.797074 -6.686111 -0.38448152 3.6014118 16.204523 -3.5664527 -1.886795 -7.2108116 5.473618 -0.8802154 -3.4366407 -4.608726 9.0357 -3.916892 1.9640182 -7.7645745 -4.347287 -4.064391 13.83624 10.18099 6.5156074 0.8548883 -2.3702269 10.31139 6.0509186 -21.671093 -3.5071852 -3.3053536 -6.6214743 -7.8215704 -7.9275846 -2.0927427 2.322806 -6.200247 8.798559 2.645878 7.9790645 -4.6813545 1.3032593 7.560825 11.458001 -0.7911711 22.532558 0.79747903 -1.9620492 -11.948077 -1.788628 2.047801 0.92578787 -7.4316936 -8.12727 2.1932187 12.231945 -13.202904 -1.2670667 -5.43103 7.7138896 -5.624024 12.607845 -4.734018 16.495218 -4.78651 1.0186931 -18.438656 -1.0712862 6.735451 4.999635 8.184083	Cyclohexa-1,5-diene-1-carbonyl-CoA is a 2-enoyl-CoA. It derives from a cyclohexa-1,5-diene-1-carboxylic acid and a coenzyme A. It is a conjugate acid of a cyclohexa-1,5-diene-1-carbonyl-CoA(4-).
21903368	0.4403851 0.3012423 0.7538558 -1.7079126 -1.0585048 -1.5434663 -0.49252057 0.9539926 -0.7043041 1.5110891 2.671689 -1.2435555 0.17646423 -0.6448354 -0.4653914 -1.9694153 -0.82603437 -0.54040504 -1.4536047 0.08565782 -2.0449572 -1.9470206 -1.8272402 -1.6059774 -0.37449056 0.34013897 0.7372192 1.6118951 -0.6248427 -2.146203 -0.37614748 -2.7410316 -0.6899379 1.5323468 2.0033274 0.9807024 -0.4173138 1.7297051 1.1525472 1.4391577 -0.6805054 -1.075335 -0.1716376 -0.714941 -0.9668131 1.0810033 0.67018145 0.43909135 -0.26681575 1.815626 2.848626 -0.7538746 1.721284 2.1326272 1.3283683 -0.637216 1.0876882 -1.0604391 -1.2397258 -0.3542902 0.8006648 -0.8577837 0.7393708 1.537511 -0.92004776 0.9118099 0.98364544 -0.68989915 0.5802462 -0.17900878 0.59803915 0.33327234 -2.38997 -0.7998098 -1.147171 -0.6061023 -1.8092206 -0.09645203 0.2696348 0.69279087 -1.2552946 -1.4434093 -0.90831065 1.2549183 0.70051455 -1.0953971 0.67621654 1.0750008 0.72169113 1.0946765 -0.19028965 1.2728497 -0.31487057 0.65020865 -1.4454346 0.74113876 1.330149 0.1608669 0.09478729 -1.2818635 0.94700557 -0.46567678 -1.1732928 -0.7096762 -1.4036907 -0.002166465 0.038650684 -1.1208378 0.42497498 0.9292074 -1.272541 -0.7765795 -1.3845341 0.13167845 1.6516522 -0.08985078 0.64965266 0.18193534 1.4258603 0.9148174 2.322401 -0.33865243 -0.7021303 -0.48294628 0.28389812 -2.0759509 2.2889078 1.901767 0.6853039 0.987316 1.5593314 0.50774646 -2.3686864 1.3419838 0.7770041 0.9190952 1.170115 0.22521044 4.1376004 1.3285812 -0.72342265 -0.42744306 -0.50566113 1.6755958 2.1823304 -2.7006614 0.27082098 1.96756 -0.7104511 0.71197367 -0.6163438 0.9082093 -2.9864113 -0.71357244 1.2702659 -0.25656465 2.0302918 1.069193 2.0397878 -0.060998376 -3.0010118 0.7201521 -0.903216 -1.8003767 0.7777784 -1.9921901 1.6308306 1.825254 -3.3589683 1.6927148 1.3614913 2.6593187 0.238661 0.56531304 -0.0038507506 -0.84762603 2.455651 2.695251 0.16008487 -2.599084 0.99228674 0.6872838 -1.4460969 0.4962901 -0.041829824 -0.6625368 -1.8835936 0.98793036 0.9734862 1.1033694 1.6724703 3.236864 -0.058286 0.31292033 -1.5072925 0.16283591 0.7390425 0.7504988 0.88541496 0.46847588 -1.9797704 -0.20124796 0.6691184 2.424973 -0.99249256 -0.15676926 1.1311264 0.53316325 0.8095316 1.7294571 -1.1936297 -0.36161906 0.0792036 -1.0743239 0.84977293 -0.14963527 -1.3997122 -0.90955603 0.85933435 0.31254146 0.11911701 1.4246564 -1.5133007 1.4155016 -2.0764546 -0.092058994 -0.11141818 0.19052666 -1.5608038 0.6340494 0.014377266 1.1325176 -1.1055065 -0.6913673 1.4325866 0.110958025 1.3952808 -0.77581805 -0.38588744 0.3440236 1.5503036 1.0610517 0.26661786 -0.4724796 0.47461027 -1.0949861 0.05824598 1.3749981 -1.679685 0.42554316 1.4899265 0.40615445 -0.19830996 0.6332435 0.41435647 -0.5262258 0.6670996 -1.7269835 0.894801 -0.9277107 1.0504858 -0.5685723 -0.37228337 -1.0333875 0.25074625 0.87096375 0.36633715 0.40131897 2.5943408 0.010268211 -0.26465383 -0.030990329 1.7361292 1.9869531 1.4129717 -0.96673083 0.921081 -0.012927242 -0.13989918 -0.082938075 -1.2969116 0.13479418 -1.1667107 -0.10388327 2.0877945 -0.70479363 0.21415015 -0.21051145 1.0223861 0.6605224 3.7559438 0.41751093 1.6435877 -1.566854 -0.21532275 -3.0852187 -0.7498198 -0.21567711 1.6804357 0.63757056	Ethylammonium acetate is an organoammonium salt resulting from the mixing of equimolar amounts of acetic acid and ethylamine. It contains an ethylaminium and an acetate.
79066	-2.4443734 1.6994495 -1.694041 0.36428416 -0.37522945 -2.2691586 -1.1175728 2.0893986 1.248164 -0.7834384 0.9378877 -2.8253984 0.5463536 5.2422404 -0.07325126 -1.0174173 1.7904546 1.3505733 -4.5361876 2.6345282 -2.4001133 -0.46629208 -0.8263132 -1.1417083 -0.6206829 -1.9766713 -0.8108661 2.1885924 -1.3204341 -2.8102517 -0.72043765 -1.0401947 1.9246876 2.0335493 1.5618857 1.7448521 1.7684008 -0.023849681 -0.8649924 0.17389564 0.8484786 1.457685 -0.08497886 -1.5613525 -2.2675502 -0.1294338 2.2672102 -0.2638431 1.2953466 -0.7079402 2.632786 -0.5055785 0.6496211 1.1693501 -1.826151 -2.0464928 -1.0222284 -3.4612753 -2.9988513 -0.74755925 -0.5681073 1.152441 0.0877511 0.6886442 -1.7377758 0.9194628 -0.49535865 2.315837 0.08365959 0.57581705 -0.09910484 0.59586483 -0.6329021 -0.16353858 -0.7387713 -1.0876076 -2.0369732 1.5737298 2.5320377 3.3167748 0.7208192 -1.977858 0.9521279 2.0978467 -1.7611725 -0.28563884 1.9829564 0.011137567 2.0938962 -2.6084123 -1.5330284 -1.2440008 0.6929018 0.52617586 -1.2002637 1.7385987 -0.09153931 -0.19865139 -1.5586854 -0.44973123 -2.2432044 -0.6018407 -2.7430363 -0.14560431 2.1972716 -0.34904513 2.2927139 -1.7828964 -1.5396551 2.361199 -0.81194204 -2.4770062 -1.3619996 -1.8609736 3.3432422 -1.4877915 2.1151688 0.58125323 2.005717 1.9609665 0.7932617 -1.4245291 -2.9588504 -0.365691 2.4498346 -1.8752909 3.7189355 1.9944065 1.2936046 2.3838203 2.6602023 0.07384313 -3.7023506 1.6821433 4.555749 0.95765007 1.6572883 -0.8204435 1.50154 4.6236725 0.3506586 -0.69055605 0.60397696 1.9732797 4.8513856 -0.06579238 -1.2251105 2.408644 -2.1618607 -0.6041338 3.2730114 -0.34845972 -6.3700314 -0.47447553 -0.7996783 -1.4283435 2.1869328 -0.028977618 1.3486855 -2.787404 -0.48232785 0.96059334 -4.6076403 -0.7365894 1.6299813 -3.8888998 4.2970295 1.6597725 -2.6328218 -1.9966394 -0.2088315 0.4588405 3.3246171 -0.61869293 1.2902308 -1.8866293 1.2163664 1.1605611 -0.38676155 1.4388462 2.4608102 -0.9098355 -1.277004 -0.65953386 2.2080982 -2.6168487 -2.169341 2.6364079 -0.47420794 -0.74777627 4.789332 -0.036892895 0.43195164 -0.71266806 -1.1466469 0.90205795 1.2371292 -1.3649653 -1.5044273 0.054487236 1.5319922 -3.8342803 0.67034674 0.39130753 0.7182771 2.9550476 1.8809614 -2.0076244 2.871945 1.524717 0.7416811 2.4870293 1.3151088 2.701719 1.9399881 0.8362336 -0.37019724 1.8672559 -2.325321 -1.3652909 0.71545863 -4.92251 -2.144029 -1.8870904 -2.621582 -0.43551788 1.152534 -2.512464 0.113933206 -2.749743 -0.1638721 2.567836 0.5688844 0.0620877 -1.3868192 -1.0068629 -0.0044977525 -0.1714177 0.45486552 0.17977412 0.39355302 -4.1559563 -3.1839805 -0.20759723 0.4048087 -1.2281735 2.1578507 0.8643207 -2.0426295 0.13652852 2.9754944 2.253267 1.1555979 0.048735254 -2.8000445 0.9164692 1.753151 -2.711338 0.5571762 -1.4362482 -0.5474999 -1.027265 -3.5819082 1.3513823 -3.128836 -0.32733545 -0.573181 0.8343116 0.35662007 0.97458535 2.3655925 -1.7275324 -0.21563047 3.505516 3.5506272 -1.0377032 2.0564117 1.1450493 -1.2588319 -1.7690895 -2.8908422 -1.8079851 -2.9767215 2.4489973 1.202743 -1.5522062 -0.061109 0.23378867 1.1807431 -0.020527042 0.2382788 -0.3838124 4.041745 -2.467239 0.08909581 -1.5697498 -0.36692244 0.28741804 0.53903127 0.79835904	3-methyluracil is a pyrimidone that is uracil with a methyl group at position 3. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
25244798	-1.1490829 4.2877545 -5.2190084 -15.020216 -7.119176 -6.5881195 -7.633193 8.295117 -7.2878103 12.480968 11.45887 -10.850079 11.128751 7.8364234 8.606259 -10.930499 8.683971 1.5129424 -21.75708 -8.440131 0.07081677 -9.799107 -5.235601 -18.161287 -3.8957968 -2.5116029 4.73198 27.416666 -9.17124 -11.13964 -2.8669407 -1.7746116 6.202455 4.65706 13.290094 9.717094 0.19005057 8.171776 1.2773991 0.7415902 8.039119 -4.5379276 0.75247264 -13.60674 -12.426216 4.392914 2.9936244 1.979445 -2.4913464 10.837753 13.219812 -5.378021 14.034394 15.559527 7.6021137 -4.597417 -7.879671 -7.0062428 -2.3099632 -10.400017 7.094063 -10.961755 0.6316971 16.550945 -7.9389906 6.46659 4.6597195 -5.199401 11.335204 1.9832312 9.527233 6.298973 -17.067587 3.1117344 -6.4816675 -0.33722004 -11.98547 6.0375433 9.924671 -4.6866903 -8.643541 -1.3618696 -4.2873244 6.604403 3.4251208 -0.72192323 0.9145055 -4.6963353 12.689452 -3.865352 -2.3080528 3.6057758 14.733979 2.8089697 1.3117769 -0.45707673 8.847294 -0.0061865225 1.4385043 -2.9585922 3.6403558 -4.007666 -14.307492 -7.77853 -5.2100396 7.697051 -1.8358108 -4.172106 9.333881 5.872175 -5.366302 2.971777 -18.660892 -3.7382007 -3.1957057 -8.33008 -4.3638396 6.5331674 9.125875 21.78691 14.051955 1.9022074 13.334573 5.3846693 5.2904153 -24.304186 14.3035965 15.818029 -3.6565814 13.569695 11.328949 -2.3239236 -17.776522 8.823987 16.579563 -1.3930101 -4.126818 3.5273097 30.033148 16.71011 -13.047927 -0.14419955 -2.7091157 12.254393 12.257992 -39.10481 -5.301354 4.003188 -24.128077 4.362087 -6.082593 -3.4043303 -28.044844 11.74831 5.977241 -2.7585878 11.652366 18.015285 24.38404 -12.522152 -23.531721 5.4032874 -3.1514454 -15.938507 7.6673236 -3.122897 5.54942 17.624947 -12.190906 2.506012 5.909231 15.230286 0.7852216 6.269393 -8.200231 -5.4521165 19.710342 14.72424 -11.630254 -9.204652 4.3778553 -0.8160255 -15.294677 -2.3879886 15.263264 4.4815097 -11.388229 2.339201 0.23667294 4.9831457 3.6608717 18.534962 6.8380976 -5.6344757 -1.0379969 1.8385843 12.896225 1.0933071 3.7903368 6.3091187 -1.5383229 -2.915946 7.6537566 9.0486355 -3.4325128 -4.426559 5.710825 -7.932059 7.310786 1.6878971 -11.226899 9.628099 1.901076 -15.421719 10.072569 -4.0044746 2.9325902 -1.2985866 13.25756 -5.4767447 0.9252299 13.387588 -15.144523 7.0460653 -23.1086 10.65879 -3.7278385 4.3461776 -0.26292652 2.9022024 3.6564417 7.215762 -6.978289 -11.194289 4.533032 2.8660753 4.4033127 -8.307891 -6.8852906 -13.195561 -2.5135758 4.1978073 -1.5443234 -5.265276 -4.516333 4.0731144 1.9984074 0.37497842 -7.8961124 15.03161 6.5982914 1.4564824 1.8132341 2.236739 0.70058715 -5.8529634 10.551977 -11.301671 -4.229212 -7.7763696 -3.417025 -19.1682 -10.0192375 1.9283688 -3.390866 11.114775 6.7848907 6.260359 7.5311546 -2.5828266 -6.9970875 -5.0663238 6.990505 11.810186 3.3749278 9.213131 0.17150928 5.293085 6.990377 -0.71015525 -21.044008 14.006795 -10.864151 -0.8157308 11.926269 -4.2050133 -0.40986457 -2.5674276 18.982273 12.685776 14.618765 6.678291 10.92586 3.591652 -0.51907116 -11.151494 6.0271053 6.025382 5.917193 5.5960507	4-hydroxy-3-all-trans-heptaprenylbenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a heptaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-heptaprenylbenzoate.
16230	0.116246685 6.528759 -5.554081 -2.3402944 2.5847847 -5.748928 -8.836564 2.2393174 -1.6245395 4.125345 3.980902 -9.24152 -0.44384503 0.9437019 -0.045415338 -2.4365158 2.0790403 -1.8312052 -12.430987 1.8616608 -1.527817 -1.4420503 -2.375405 -2.629917 -1.8566824 0.016972933 -2.7518315 3.9392903 -1.0568172 -5.652279 0.4729534 1.080924 2.8144407 6.7837086 3.9280722 1.1552448 -3.2768016 2.1786015 4.848661 -1.5583812 -3.16049 1.7733374 -3.635886 -2.4791756 -5.6034923 -1.8052495 0.65912557 -2.2604487 -0.94223684 2.9036822 1.6324738 -0.31236047 1.9291999 2.5338607 1.2269287 1.149176 -1.5158062 -3.4748342 -4.426267 -4.6188154 0.7371025 -0.77166796 3.255938 1.8363447 -4.3394766 1.6288873 2.2827902 4.781276 -3.4508975 5.2765794 3.4296172 1.7573203 -7.825119 -1.6572809 -2.5822637 0.36203688 -1.9892234 2.6508563 5.1110187 7.7743535 -1.8490531 -4.2369666 -3.6106791 5.213678 -0.17022198 -0.58038485 0.15992996 2.6003203 3.8805232 -2.3039675 -3.3658137 -2.100874 -2.1670148 1.0754553 -2.0470562 0.32052583 -0.48663604 -3.2911148 -1.1397301 0.9457274 3.2725182 -1.6683893 -5.292739 -0.48387796 2.4011807 -1.2248145 4.5400867 0.1340464 -0.23902704 1.707109 -3.5853455 -0.3746584 -3.8067896 -2.4546113 8.198373 -2.94385 4.3728027 2.3093686 2.3162236 4.444352 2.9346933 -4.179966 -5.5470243 0.31012392 2.3231778 -0.8714293 9.345981 4.145606 -1.1233935 3.2597234 4.2803025 -0.26136982 -4.792554 6.2520304 6.4704266 -0.7241885 -0.9039669 0.37525895 6.0289717 3.238373 1.1177461 -4.8024783 -0.031100214 2.4271953 4.6364646 -2.8151743 -4.5518875 7.33417 -8.878262 -0.22415993 5.4066706 0.21143004 -5.5665927 -0.9698526 -1.3521314 0.7637148 7.1717234 2.339358 1.415024 -4.2567444 -1.7475915 -2.9298503 -4.391597 -3.284633 3.6091826 -6.3278966 11.156727 4.264104 -0.48499247 -2.5475862 -2.5865226 -1.482395 6.3816347 -1.6921116 3.3593976 -2.045391 2.7214527 -0.41661617 -0.10963482 -2.4035296 1.2367159 -3.091154 -0.74977964 -4.6352673 6.2806306 1.1962339 -3.1407926 0.23769963 2.8403594 -0.13858077 10.5631695 1.0055299 -0.8270615 0.019485801 -5.996136 0.44651502 0.25943905 -3.3427625 0.9882771 -3.119682 0.2493026 -6.317992 1.7296592 3.4110525 0.9509046 0.06876597 1.4631639 -1.0161126 6.727066 2.2632694 -3.0707233 7.452857 3.8042748 3.8637264 3.7996943 4.148051 0.7793501 3.8149555 -1.1512461 -0.08783136 1.6116804 -11.311255 -3.7997134 1.4183451 -6.6307096 0.17997235 1.8050643 -9.683313 -0.6722301 -1.6746987 -0.6919095 4.231525 -2.9405968 -1.0072505 -0.9296442 5.3425303 4.5702715 -1.6677586 2.3013992 0.093425035 2.6962454 -4.062291 -2.5046682 2.2207553 -2.2006733 -3.4095244 3.4489014 0.14054571 1.5011023 0.8845049 3.095093 0.36896986 0.87585366 3.3973317 -0.39319146 5.0453887 2.261062 -5.7854366 1.7270117 -4.752147 0.14763245 -3.243667 -2.0557022 2.684751 0.17659816 0.57848704 -0.86162215 5.418268 -0.20520581 2.6799963 -2.5641606 1.9702886 4.006487 2.4963288 5.513053 -3.9832287 3.3781552 0.5415795 -1.7817394 0.8497335 -1.473752 -5.073433 1.4140338 0.28387627 0.69025785 -2.8066173 3.084232 -1.0610514 -2.0338736 -6.1220965 2.3599453 -2.226473 1.4828216 -2.9772346 1.262328 -4.804352 2.4018812 4.264162 -1.6075196 0.9650563	Amiloride hydrochloride is a hydrochloride obtained by combining amiloride with one molar equivalent of hydrochloric acid. It has a role as a diuretic and a sodium channel blocker. It contains an amiloride(1+).
10532551	-3.8603947 9.661344 -8.098145 -3.5053804 -4.9432044 -15.218538 -7.8269367 1.8822197 -4.7367783 4.9305415 6.047458 -13.855792 3.1268616 2.9813712 -0.61078566 -2.9362683 6.263458 2.3235536 -18.159647 5.902772 -8.783355 -11.407736 -2.4205508 -11.995894 -4.7098565 2.1832998 3.468189 13.153617 -7.679263 -10.412003 -2.0999093 -7.7006893 4.520118 12.974756 8.128131 7.3473005 -4.7141523 2.9415696 -0.3537705 5.935376 -1.9250312 2.8802643 -1.6922002 -7.8727345 -7.584381 -6.8344607 4.9206667 2.2212858 -1.3337941 9.517964 10.496444 -1.2912319 5.259067 9.134829 -0.29852474 1.7531359 -4.650376 -2.2170978 -5.0923476 -3.2517648 -0.43984035 -1.4957086 -0.21744071 8.484633 -7.5123262 1.6759247 9.355279 12.049771 -1.6473639 2.3073223 2.5765474 9.448624 -12.080841 -4.8649263 -0.022185005 -8.201859 -14.864958 12.762567 13.454053 16.949034 -1.0462822 -9.872203 -2.4149976 13.330428 3.9618099 -6.0271044 1.2376672 -2.5298674 16.937948 -6.765763 -2.3387687 -4.015573 -2.5082912 6.475802 -5.9509993 8.072093 1.9411653 -0.01695577 -9.777915 -1.5222346 1.6957554 -9.844286 -16.460978 -4.4173136 14.187499 -1.0260714 -0.7398604 -7.3897023 -3.1487694 11.641114 -6.034523 -8.445156 -10.897103 -2.222715 13.097398 -5.400177 5.7356343 2.8343809 5.5959024 12.656542 4.983495 -3.5243149 -12.179367 -4.4992166 15.226261 -15.561721 20.686907 10.176207 -1.23579 9.654427 13.409055 -4.341581 -16.8283 10.013081 20.237677 3.2799516 1.5442332 -3.2138171 14.093014 14.141103 -3.1001863 -6.6709166 -2.9341838 10.231133 16.844202 -11.779745 -7.5335255 9.982356 -10.39653 -0.8651436 6.8979373 -1.9778596 -24.49229 4.0199695 0.5783601 -4.822245 16.620708 4.559136 6.4411736 -14.339776 -11.20328 2.6192546 -12.047084 -5.721589 8.323309 -8.851528 23.308949 12.483184 -13.53538 -10.159306 -6.5057483 9.145226 11.102488 -2.6237752 0.25341883 -7.659356 10.376572 13.6852 -7.6055875 -0.60702753 4.8332105 -3.6338863 -14.546402 -5.2438903 8.87551 -6.343749 -11.499198 7.5797057 5.3576756 3.173135 14.4059515 7.509088 4.6456714 -3.6063352 -8.420213 2.7575738 13.870645 -0.115593895 0.9010789 0.632234 -1.7734575 -14.669912 6.170111 13.324405 -0.18048944 1.2170542 5.620237 -4.336865 8.290286 5.5058846 4.188284 8.026744 5.940546 -3.5078413 12.561677 4.1083555 -3.893933 -0.5467864 -0.45010746 -1.4262294 7.561365 -11.464749 -9.526678 -0.20550755 -18.240526 -2.5238929 3.444315 -5.022588 -4.0441685 -0.9852222 3.3066087 10.349516 0.6049905 -3.785365 0.06518468 1.1799014 2.9276726 -1.5140742 0.41196787 -5.3228593 1.858618 -7.5209274 -7.2949486 0.51452476 -0.9507107 -9.244444 3.6773489 0.92518353 -5.346239 2.4184244 14.664211 8.162703 -3.4494984 4.5648384 -6.286296 4.509846 9.2673025 -9.058133 1.8979269 -7.2785416 -1.2401952 -11.127329 -12.827635 1.008718 -9.085697 0.30656543 4.02184 5.5652704 9.154873 1.4573904 3.3536792 -6.510718 0.41998148 14.575298 10.04403 -5.552985 4.476953 8.115318 -1.2655631 -5.68062 -19.724495 -7.152601 -6.429897 9.745184 10.85693 -7.6976304 -2.1751933 2.6240046 13.4425745 0.31394958 6.6600676 -4.868152 15.19147 -5.185588 0.18180114 -11.668325 7.7131724 -2.9275968 3.6832726 9.850614	TMC-95B is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. A stereoisomer of TMC-95A, it has a [(3R)-3-methyl-2-oxopentanoyl]amino group at position 18. It acts as a proteasome inhibitor and is isolated from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, an antineoplastic agent, a proteasome inhibitor and a fungal metabolite. It is a member of indoles, a lactam, a macrocycle, a member of phenols, a secondary alcohol and a tertiary alcohol.
545590	1.423873 0.5671229 0.5652246 -4.6405926 0.35324284 -1.3570224 -0.5047132 3.0644205 -3.4626129 1.705747 3.0047383 -5.484918 1.0823847 -0.6947892 -0.50513625 -2.964387 -1.3329375 1.2236116 -4.342735 0.034005113 -3.9606175 -2.4449937 -0.8062884 -6.199683 -1.5652637 3.262276 -0.08296172 4.590941 -2.5927417 -3.282254 0.92932534 -2.5499775 -1.1375915 3.0115445 3.6929204 2.924421 -2.4075444 5.3907747 -1.3188578 3.4395792 -1.0395174 -5.180254 -0.20063177 -1.7780486 -4.388541 0.24389486 -0.30059847 1.2418522 -0.050938055 3.6549623 3.5150661 1.5266032 2.4060376 3.42388 1.6706938 -2.7177255 1.7075193 -0.72887844 0.38902766 -1.6407154 -0.84153855 -6.022282 1.2895069 6.8411603 2.6099684 1.4677519 0.062053815 -1.10007 0.78335327 -0.49549443 -0.7284061 -1.4104989 -3.5044682 1.8251101 -1.6585048 0.13029535 -0.046259303 3.4874392 1.2083334 1.594976 -3.4835317 0.6419756 0.14001457 4.0072174 1.3524853 -0.88113815 2.3377075 0.7001266 7.1081305 -2.1164584 0.72087723 3.0317652 1.8766418 -1.1015751 0.67367697 1.3128898 0.56135494 0.7775373 1.9029872 4.350083 2.63652 2.0360632 -2.2598946 -0.12057989 -4.299333 2.5664952 0.67822546 1.4477516 0.675645 4.6222334 -2.543443 2.1333778 -4.339198 -0.58097464 -0.061808374 -0.21823359 -0.07873668 2.318677 2.9520369 5.240262 5.342683 1.9345088 -3.3223677 0.5243897 1.2369163 -6.6807227 3.5102973 5.0858293 0.6504952 1.9218265 6.913615 -3.8237584 -3.5682862 2.6687229 2.891303 -0.7595656 1.7934417 1.228448 7.204925 -0.6929748 -3.9531476 1.147459 -0.5028393 1.9084178 5.0027733 -8.081878 -2.9056606 5.0107713 -3.6161377 0.90866387 0.59745806 -0.735096 -4.383748 2.7885182 -1.9570435 0.33364588 2.7156126 4.858131 5.732096 -0.3003326 -3.5151548 1.012113 -3.0890076 -3.955121 3.0920753 0.15805773 3.390724 4.8279414 -2.2676241 3.120386 2.017561 5.2564187 -1.2021451 0.7773223 -1.6524338 -1.1527271 6.509191 2.7389143 -7.0965476 -7.3129683 1.1708846 1.0766853 -1.7619052 1.0981399 3.7546806 2.4916825 -1.5629394 1.9968951 2.1387494 4.717599 1.0596005 6.640811 -2.0327382 -0.8532734 0.19959775 -0.29494044 0.27409324 2.8789344 2.8809915 1.3173883 -2.422149 -1.1239722 2.240977 2.4005637 -0.25040042 -3.9221172 0.38594392 -0.2264737 -0.063975535 0.55720264 -2.150316 -0.32606322 2.3355548 -3.4497018 0.24846041 -0.39932323 -3.433846 0.0522089 3.7182703 -0.9045933 -0.9939157 2.2169569 -3.0462492 2.1804771 -9.104383 1.0454905 -2.4471166 -0.07121376 -2.4616263 3.7365284 0.39704403 1.2759926 -2.2636454 -2.5501678 1.643824 -0.06823414 4.757454 0.41831103 -1.7485733 0.5344416 -0.96590245 -1.0277414 1.7974551 -1.0219369 1.8860347 2.1155055 1.6028082 -1.5531194 -3.0972166 2.8174887 2.319281 0.06624769 0.98097783 1.3578565 0.029920176 -1.7013131 2.5112896 -3.0338817 -2.4150147 -1.8206509 0.48433283 -1.7271934 -0.77387786 -1.8037065 3.3670502 0.71084344 1.3135979 -2.8386075 4.497215 -1.1508816 -1.5905454 -3.0517957 0.3543259 1.5244825 1.3806285 3.1946535 -1.3023645 -0.24612144 3.6467648 -2.4146225 -3.3003511 -0.4326869 -2.3826504 -0.019632459 5.193878 1.6604788 -0.11034472 0.022420317 3.0389342 2.9437764 4.7053037 1.6843586 3.3110976 -1.5593197 1.1261061 -4.9986086 2.3153214 0.5282234 2.0339575 2.659824	1-iodo-2-methylundecane is an iodoalkane that is undecane substituted by an iodo group at position 1 and a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
102102474	3.7291303 4.3472824 -2.6246796 -4.558626 -7.892605 -3.29219 -4.145585 -0.96373427 4.251855 6.8997803 10.341748 -9.998119 -1.1941338 15.8962965 3.9867349 -3.1725214 16.147228 -3.6383936 -13.5484915 4.851413 -0.18576038 -14.018192 -5.0691094 1.3405313 -6.913779 0.33473128 -0.98609185 14.431791 -1.3824986 -9.374784 1.8244795 1.1240708 -1.7187302 7.7891283 9.678407 2.3851714 -3.3968487 6.4882827 -3.534325 0.3772497 -4.4742084 5.439518 12.221996 -9.496224 -1.6943847 -2.1864846 0.36746874 -1.2046609 -0.21372221 5.4005256 7.438925 -7.6921983 4.1748104 3.617766 1.7348602 10.374586 -2.2004251 3.9008076 -3.0655613 -1.4432168 6.7882648 -6.8286343 -4.940848 12.838039 -5.6446595 -3.6678255 3.9272778 8.685667 0.606923 -2.3462768 -3.9852402 0.27910382 -10.420425 -2.5385456 3.4172308 -6.0336647 -2.1245096 12.127751 6.7164407 9.784776 -2.1950026 -2.8254611 -1.5060744 9.598291 2.8156707 -4.4315634 1.9277174 -5.5207696 11.375381 -4.5915995 2.113128 -0.23232219 -2.3374069 2.0345793 -0.7839669 7.6795983 1.8867843 6.1454816 -6.3421507 -2.713558 2.1090763 -14.873453 -8.399523 1.2624774 6.530652 5.485004 -3.3524091 -12.036444 -3.8566842 7.220914 -7.6891384 6.082416 -0.34565896 -3.7698543 8.571441 -5.020337 1.5902755 -3.9744477 3.9156172 9.80519 4.2483025 3.0271652 -4.0720186 -2.3964307 9.128874 -13.610533 10.597709 0.51966405 -2.5051272 8.570485 3.1311045 0.703343 -10.766013 2.279803 11.472758 6.513764 3.413346 4.182364 13.307734 11.649672 -8.021858 -1.7150797 -3.4543207 2.5196972 5.4177914 -9.036239 -8.864452 5.320577 -5.308374 -1.7107964 -3.8158345 -2.6276753 -13.587455 4.5525746 4.541276 -1.6594604 5.345254 6.4105563 7.46661 -6.958731 -4.877975 3.5852196 -4.645818 -4.049408 -7.60416 0.6341729 12.498254 5.2242565 -8.642989 -4.113998 3.2871275 8.49917 1.1990982 1.3761946 -3.3956523 -4.3576994 0.84043825 8.083804 -1.3441479 2.651124 -3.076458 3.2120934 -9.241489 -1.9617298 3.8327436 -2.503629 -12.111382 6.895596 2.5475302 2.0226219 8.306318 4.943034 2.8339462 -6.981719 4.4179807 -1.0059934 9.250011 -3.6904464 1.9355129 2.9314775 0.695662 0.63932365 3.1408372 10.131002 1.3693496 3.4136105 7.3901277 -1.2275918 5.9286976 6.713405 0.07092187 3.4559088 -5.2723 -7.385921 3.7761145 0.11582623 -0.76340866 1.2324528 2.8836372 2.7159052 4.618738 -6.1494517 -5.5499372 0.8734868 -3.0616038 -8.477887 1.4956832 0.6852302 2.0161328 3.0514123 2.289755 5.5406156 2.7521105 -7.3915825 1.139709 2.5537431 2.9070013 -1.8498145 -3.8414643 -10.715617 -4.1448364 1.227896 -7.6608486 2.1919506 -7.125455 -5.1295733 -0.00977093 6.20921 -4.3777533 -6.0612392 0.73544675 1.9925034 -3.678621 0.44171253 1.28178 8.008082 4.384046 -3.0732355 3.8892674 -2.422288 -7.174971 -2.051638 -7.0280743 1.4829009 -4.3951964 -2.8141294 2.8501208 0.7948504 2.3792186 -3.857579 1.7216294 -2.4046574 -1.5094026 12.496542 5.7916584 -1.4919393 -0.4045303 6.785102 -0.18197465 -5.715633 -13.944358 -3.8258739 -2.1374068 2.3024259 1.0942023 -5.7645693 -9.247478 2.58165 10.913796 3.6871247 5.4164963 -1.4732391 16.01207 2.8164358 -4.9523177 -14.213895 3.0476377 -1.7963749 2.7597668 9.512399	Andrastin E is a 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3alpha-hydroxy compound. It is a 3alpha-hydroxy steroid, a 15-hydroxy steroid, a 5beta steroid, a meroterpenoid, an enol, a methyl ester, a 17-oxo steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from an andrastin D. It is a conjugate acid of an andrastin E(1-).
3010818	7.925461 8.118832 -0.81368667 -12.45776 -4.981547 -10.364909 -9.853991 5.5463796 -8.334617 8.436194 11.302534 -9.534939 0.59680694 1.1009461 -2.3444245 -2.4313428 11.72351 0.7226386 -10.520703 10.324062 -14.634039 -6.241152 -10.390503 -11.865203 -11.217882 0.52408326 8.781569 18.625122 -7.0701203 -9.301087 5.030439 0.1540123 1.8999536 15.0784235 11.315604 2.9694533 4.6214547 4.497514 -0.6350887 9.01151 -9.344164 3.2295022 8.447847 2.465073 -9.101315 -3.821283 8.474828 -3.5756292 -6.678017 8.891835 13.238442 1.3254023 4.6333594 3.0866382 6.274298 6.6086144 6.2140265 5.345433 -5.454925 -2.8199584 7.1055317 -10.5306635 7.062914 13.026064 -8.13619 4.443223 5.3907633 3.803707 4.9307675 1.003115 -4.4122086 11.183166 -12.786904 -0.7376003 -2.8651712 -2.559837 -10.855002 7.607952 6.98447 12.1909075 -14.330716 -6.7128396 -1.6114731 15.661085 9.0882435 -12.930951 4.820482 -0.8158734 20.803352 -5.000063 -1.1584837 -4.261143 -5.2405176 12.992224 -5.4095974 8.820147 -1.9032214 -1.3509419 -6.961296 1.4768628 3.585258 -5.631009 -12.037209 -6.5463314 7.550488 -2.2457466 -12.98028 -5.5796485 -8.057647 18.06771 -10.499144 -7.3325377 -4.0415335 2.0977793 8.660874 -10.436313 2.4489985 9.456884 9.405485 11.546207 1.5128555 -1.7297697 -6.7692113 -3.096961 11.52205 -15.187098 24.301754 13.473696 0.46922532 12.473569 13.965576 4.7634034 -21.390976 16.270733 14.97101 -1.8171406 2.4780908 0.052895963 16.405811 8.044827 -3.3758717 -5.2168837 4.108208 12.058401 10.5779705 -17.229488 -7.1441736 15.449858 -11.990941 3.370439 0.4722707 -0.37233782 -8.167486 4.806004 2.2956076 -6.088648 8.962815 5.0234656 11.872484 -9.338893 -16.203548 -1.5597322 -16.235008 -9.877693 -7.2084074 -15.074959 23.698254 8.911421 -7.7788687 -5.842628 -8.203647 3.1663852 9.170913 0.16126141 -1.093739 -7.737037 7.4009113 17.48409 -13.358344 -9.002354 10.57654 0.43087596 -6.6698017 7.6163197 10.846292 -0.28395814 -1.3199226 0.66587615 0.40406674 7.8627443 18.05172 7.6434097 8.495051 -9.692204 -3.7912455 2.291694 4.329701 -1.3471729 3.6294727 2.1729293 2.7092578 -7.1094427 5.5897694 12.057498 -1.4643441 7.1525726 6.5389123 6.3079305 6.435562 14.313361 6.6366744 -1.013444 1.0207436 2.8487492 8.607834 10.642783 -8.45719 -7.4165025 -1.7205567 4.5660453 10.257141 -5.774296 -10.284441 -3.7699602 -9.462599 -1.6085483 -2.1428733 -1.0100467 -8.378249 8.058929 -7.332941 0.046404615 -3.8879042 -2.3232443 5.9219403 10.550297 2.7430105 2.8746624 1.5253077 -2.510699 2.5910084 -4.9241166 -5.9127727 -1.5712788 -2.7315612 -3.8567405 4.848547 3.5110862 -11.6113825 0.20092198 13.796801 8.373794 7.5346003 5.1402617 -8.555201 8.406887 11.378929 -9.7029295 2.46917 -3.8303366 -5.069264 -1.5022548 -8.375175 -1.227885 -6.378353 -3.3390543 -0.53193545 3.0647407 14.581701 2.0141056 -2.7284338 -2.8553505 2.5391579 9.630465 17.76731 -12.787339 -6.6302667 -3.0087378 -8.978099 -4.290328 -14.51492 -4.8263235 -4.9233036 4.7650127 7.1454597 -8.477046 -5.3052015 -5.360117 7.6900234 -1.0550873 15.193066 -2.8836403 15.307318 -7.103084 -3.464755 -18.730896 1.4195923 0.7213141 3.2054622 8.18297	Telaprevir is an oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a peptidomimetic, a hepatitis C protease inhibitor and an antiviral drug. It is an oligopeptide, a member of pyrazines, a cyclopentapyrrole and a member of cyclopropanes.
91820117	7.4378366 12.813697 1.0286059 -7.7533684 -4.053093 -9.383989 -8.521609 4.041302 -10.457277 7.041372 11.790182 -7.6245284 4.716096 5.3486433 2.5471597 -5.980227 5.951812 3.4673307 -16.265625 6.3890743 -5.597667 -7.41544 -2.8119316 -9.390811 -8.468055 4.726211 8.960862 12.701175 -6.361436 -7.81946 -1.3577831 -4.9789414 -5.416401 5.8867426 15.485183 7.9028444 1.2927436 3.9200537 -0.8490536 4.4540415 1.4420742 -5.121075 0.1649782 1.6384325 -7.4857817 4.8523655 -1.2682658 1.0275865 -3.538504 1.1763841 8.183705 6.235941 4.325077 5.4697084 -0.18169078 -2.9293935 -2.2184534 2.1466913 1.9155111 -5.757681 1.5252292 -7.9915304 -0.2952343 7.9654913 1.8484834 0.44454014 4.86338 -0.11997292 4.147149 -9.212032 7.8813386 0.8883201 -7.892252 -0.4975189 -3.604979 2.9424894 -7.573729 6.895518 2.9834387 5.644178 -4.915038 0.76409554 2.2083313 9.9231825 1.6277933 -4.2562647 -4.244014 -1.5965272 9.776954 -3.4230545 3.8293815 1.4190464 5.5516553 -1.8060497 -1.601439 4.8192744 -2.3276222 0.48036554 -3.7641578 1.8749061 5.875434 -1.2278469 -6.8341928 -4.7572556 -3.4588313 5.3659654 -5.2384777 3.9469237 2.926463 4.424194 -6.2275047 -3.278051 -11.56221 -5.3826 -0.32958436 -0.35313705 -8.313397 7.920705 5.641477 10.38373 12.099264 -1.042789 2.9774332 3.3396356 7.6762724 -14.957014 9.48778 11.322359 -5.77886 5.3010817 9.662875 -2.9447255 -4.6991343 1.9460685 8.006868 -8.14852 0.994247 -0.7966985 12.624505 2.0290132 -0.8144938 0.834215 3.4031212 6.925578 8.4474 -14.092392 -3.0409818 5.940686 -4.5824876 -2.282941 -3.0729702 -3.022576 -10.716519 4.1480217 2.1892784 -3.810526 -1.680886 9.119971 11.696844 -1.5191029 -9.769338 9.184849 2.545841 -5.578199 8.483639 -0.16218068 4.4515 8.6119995 -1.870701 4.0643435 -3.9214077 12.240984 -2.0277596 2.3202586 -4.653817 4.1171155 12.114511 4.8334856 -3.925612 -7.108726 3.989076 1.6816498 -11.416223 -1.2134794 5.2899423 3.3794804 -6.614378 -2.4439352 3.6928287 7.04874 4.70935 11.764913 1.9683627 -4.88551 5.3934484 6.9530597 8.389035 1.498721 5.953994 0.99100435 4.1784973 2.589453 0.69539046 -1.2174673 3.28527 -3.3706253 1.6928253 -7.1162486 7.232298 -2.774404 1.2574097 2.9741635 7.0791087 -5.717571 4.3711023 -3.4221592 1.1476249 -7.3270483 4.5414715 -3.32793 -1.4691883 6.7875896 -3.1964085 4.0686426 -13.065798 3.4982486 -7.84287 1.3479435 -3.0356069 7.0263515 3.2704787 2.8316958 2.6131473 -3.6403513 6.057028 -5.766629 3.6630073 -5.818236 -6.5173745 -11.101154 -4.6876864 -1.8363374 2.1254082 -7.5099454 3.234382 7.017878 -6.305711 -0.27978915 -5.1375985 7.4125543 7.826825 3.6633868 1.1693542 3.692746 1.3577561 -7.0123796 9.969079 0.80703557 -8.406568 -4.2667255 6.7702136 -5.7609034 -3.4077477 -4.352037 1.9325557 6.3184185 11.436121 -1.1417376 8.355492 -2.1819181 -2.2124345 -2.3291414 -0.32829702 0.974112 2.0732546 10.241 1.4124244 4.217848 5.6077933 -4.0827866 -8.582245 7.4522195 -4.2510695 5.270878 8.518908 5.0914836 -0.33602995 -0.56995153 8.14118 6.3792677 6.834385 3.2570286 4.2699256 -3.2344675 -1.0067956 -1.5360005 -1.3961607 3.3950477 4.0022426 1.3690693	Resolvin E1(1-) is an icosanoid anion resulting from the removal of a proton from the carboxy group of resolvin E1; major species at pH 7.3. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is an icosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a resolvin E1.
5359039	-1.0452172 3.7392595 -5.115153 -2.455933 -0.13913858 -4.817091 -6.93636 1.598076 3.395471 -3.1595788 8.481579 -7.7240176 -1.913173 12.024422 5.1517205 1.4770535 9.767882 -0.44028792 -16.640139 4.718062 -5.050522 -8.073199 2.1759229 -3.613668 2.2711174 -0.9934345 -1.034935 10.468199 -0.4896938 -2.42801 -1.504235 -2.6170182 8.694194 6.937516 2.4360957 6.742788 1.2496603 1.0009015 2.1946743 -2.4224937 -1.3322884 -2.9020095 -1.1879033 -11.057364 1.8159535 -0.9400132 8.267804 -7.054933 3.38284 6.68381 4.5225224 0.49718705 5.7059336 6.776474 0.2977696 5.488307 -8.709824 -4.837697 -5.549393 -3.0476134 -0.87319523 -1.1056345 -0.2002271 2.5821903 -1.5061716 -0.30418402 3.0065424 7.492148 -1.4758098 6.284705 4.3588047 -1.0237441 -0.77386826 -2.551441 -2.718709 -4.2526493 -2.6482935 9.915848 12.870313 9.483026 0.34727472 -5.904471 -0.24409345 0.026182722 -0.48917302 -1.2162306 -2.2292001 -0.577078 10.490618 -4.0757866 -0.73321533 -4.834292 -0.12059467 0.7798695 0.22390147 4.519232 0.001624506 3.3967237 -5.1129737 1.2037101 3.0914695 -7.9673667 -10.134205 -1.4949895 5.4771667 1.2408164 0.42889553 -1.423099 2.5795798 -2.7510302 -5.0695267 -1.2583407 -1.5623406 -1.5675738 6.0101485 -4.5024915 0.09544736 -1.3945166 2.6339293 7.1338983 5.011304 -2.6355565 -6.9007573 -4.3222594 6.2851553 -4.5252852 6.075206 1.9057689 -5.6656933 2.6412442 2.6833546 0.009329766 -10.35692 4.881559 12.4097805 5.406243 -0.31735593 -3.5098383 5.1641493 10.04613 -1.1070576 -4.9500804 -3.3119712 4.998749 8.548344 -7.6537237 -2.9650111 4.0445976 -7.2404704 -3.7374377 6.462 -1.5634259 -14.937592 1.9737821 -2.3663359 2.0893028 9.11468 1.2433034 -4.532062 -6.4545293 -2.2979538 1.4606583 -4.061715 -4.6427727 7.5764112 -6.373979 13.586901 5.8914566 -3.5841682 -4.3898935 -2.5272396 3.47386 8.190599 -5.3630877 1.1573771 -1.8138977 3.6461616 -2.326334 -2.5213919 3.2492461 3.6367342 -0.97995174 -7.4771094 -4.532664 4.076761 -1.814345 -7.465004 5.5385222 0.94556236 1.0637479 6.0995507 1.6014451 -0.00945336 0.69713545 -7.9535127 -1.4286634 1.8953708 -6.9018497 -2.9713445 -2.9908962 2.865583 -9.575637 3.5210228 2.6999784 -0.9198079 -0.2872988 -1.671041 -3.0770373 5.104201 -0.19277403 -6.436471 8.241013 1.4830797 0.60413563 3.6551003 -0.6977326 -1.3893441 3.5525699 -3.2829735 -2.236765 2.4631371 -8.380702 -4.264967 -0.0444583 -3.1557617 -3.2709816 7.8183713 -9.457061 4.597411 -6.9691315 7.546875 7.6905684 3.4040453 0.7006526 -4.043488 -0.22954991 -0.0701915 0.5316894 -1.610199 0.85262394 0.5285774 -9.899517 -4.8019867 2.604218 1.2372863 -0.93056744 5.8694158 1.5442675 -3.5437167 0.94817233 0.373355 5.0499144 4.4084463 -1.8718228 -5.0201826 -3.5531864 4.795048 -5.359667 4.8213267 -6.381295 0.8274425 -3.7779503 -3.1388888 5.615868 -7.855983 -0.046760738 -0.15736328 0.9318383 1.2696933 4.6220117 7.6721597 -5.175148 0.32078686 12.053658 9.395546 -3.907521 5.2309093 7.0597954 -0.17897941 -1.9935372 -12.0363865 -6.5234942 -6.417196 5.8611894 3.8433948 -4.184088 2.1635149 -0.18674669 5.7635107 -0.12834992 0.3150315 2.659183 5.9578543 -4.868767 3.5472655 -3.1512296 3.5286438 2.493408 0.96905565 1.3307972	Arthothelin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, chloro groups at positions 2, 4 and 5 and a methyl group at position 8. It has been isolated from the lichen, Lecanora iseana. It has a role as a lichen metabolite. It is a member of xanthones, a polyphenol and an organochlorine compound.
6438157	2.7781792 2.967741 1.3101242 -6.486019 1.2989851 -4.4727554 -2.8982182 5.014906 -5.9351044 3.685978 6.328626 -7.834503 2.446552 -2.8920307 -1.0776331 -3.5139563 -0.500623 5.3109226 -8.518119 -0.36053324 -4.071193 -3.2767153 0.9948782 -13.1075325 -2.6062622 7.0792766 1.0940369 9.1575775 -5.7056327 -5.03245 0.5937058 -4.11873 -0.548206 5.6089263 7.1416774 6.1057234 -4.1193147 12.545696 -1.601937 6.910101 -1.6521387 -8.144528 -0.6765383 -1.8222207 -8.550213 0.53064203 -2.5366387 2.2319193 -0.78873664 5.1707506 6.3211446 3.8062036 4.63923 5.310204 3.4400768 -6.652183 0.5695387 -0.3894699 1.4453086 -3.1467867 -1.3800783 -9.338289 0.39258134 11.734605 5.3062572 0.75226104 -0.92466617 -0.6259055 3.57737 -3.4180288 0.88217723 -2.2806087 -4.4634123 4.859255 -1.9708976 0.2843788 -1.6341255 5.9571786 2.186443 1.6907022 -6.3257103 -1.656631 0.6243111 7.506 1.8115155 -0.8412384 0.6277197 1.7326443 10.467509 -5.608186 2.590174 5.8610115 6.103314 -0.9243993 0.41018087 -1.6040329 0.72885674 -0.9806224 4.0098214 7.0374045 4.956082 3.7023854 -4.797205 -0.49998468 -7.7155995 5.766328 1.4459077 1.5599557 3.8167944 7.89772 -3.7422826 5.5207577 -8.1888075 -2.9956036 1.4038552 -1.2997683 -2.1073854 5.1991463 5.8895307 9.552991 11.005927 3.0752702 -4.2336645 -0.9713588 3.9679248 -13.5440445 6.32174 9.85991 -0.08411795 5.6307206 9.662857 -7.4529796 -4.4276633 3.7125657 6.1816115 -2.455191 4.744005 2.074756 12.374295 0.22764099 -5.5796895 1.6606178 0.48922578 4.184023 9.599659 -14.694006 -5.8833513 9.970317 -7.042183 0.8119383 1.7454159 -0.8100539 -5.8949475 2.9488413 -4.146864 3.2530694 4.412033 8.995958 13.385009 -1.0041909 -9.145874 2.723435 -4.1536455 -6.5147724 7.1687384 1.3119777 5.0130253 9.938409 -4.0572968 6.0870113 3.3240275 8.606853 -1.3852412 1.6203928 -2.505256 -0.11311168 12.24682 4.033313 -11.165086 -10.995576 1.4774814 0.48403895 -5.06128 0.8410313 6.8777924 4.298316 -3.034241 -0.020613313 4.3293805 7.8770456 2.4492314 11.294105 -2.1322498 -0.5593979 0.06437705 2.537077 2.4271705 5.4505606 5.6300282 1.8342376 -5.9218097 -0.22699997 2.8989992 2.8707166 0.9427177 -7.743201 1.551772 -0.9697784 0.6833346 -0.49133545 -4.4348087 0.10878956 5.9645333 -9.055576 1.9999784 -2.101953 -5.9891677 -2.9225743 7.5833797 -3.6851785 -3.23666 6.6194773 -5.919756 4.598255 -16.10877 3.2419658 -5.345229 0.35812074 -5.4576344 7.210998 0.2018337 2.201027 -4.839075 -3.7523909 -0.05586927 -0.23477176 9.527818 -0.39902762 -5.0391498 0.30953118 -1.9286429 -3.2210164 2.6922321 -1.7754004 2.2335968 3.7224686 2.0889316 -2.194917 -4.357123 7.2708735 5.862811 -0.9767282 -1.6490508 2.3714788 1.2364522 -3.367994 6.318485 -6.7498674 -6.4684887 -4.8008037 1.22863 -5.322447 -1.6221119 -4.359462 3.9071732 0.46401384 2.5754478 -6.5489297 6.7459507 -2.8713953 -5.1281047 -4.115516 1.3442606 3.085088 -1.2140656 10.279942 -4.08583 -3.0626967 6.380511 -4.467994 -6.2088633 0.47115552 -2.5676656 -2.2818027 6.5353484 4.391247 1.8837928 -1.0204153 5.506672 6.240369 7.1246223 1.7050096 4.264301 -0.0483381 2.8443098 -5.827033 5.409284 -0.44686332 4.1176744 5.032534	Trans-2-icosenoic acid is an icosenoic acid in which the double bond is at the 2-3 position and has E configuration. It is an icosenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
786265	-0.66999984 8.633323 -2.0957947 -3.232764 -0.68397194 -8.819973 -7.7029514 4.619982 -3.060238 2.4975214 8.050031 -7.568429 1.2283487 5.7738585 1.9516773 -2.8761656 1.2047565 3.1431832 -8.35745 4.0417075 -5.6560388 -2.7113094 -0.87551665 -6.795737 -1.1099372 -2.5644624 -1.3269765 6.8645973 -3.768814 -6.2829227 -3.3106773 -1.6432537 2.2118683 2.3758786 0.11641763 5.9550815 1.0549579 3.4015083 -0.39544758 2.3103902 -3.0373497 1.5172846 3.0650802 -3.5111654 -2.6604986 -1.1510915 8.392021 -3.92033 -2.5549018 -0.52724075 10.242282 0.2518657 3.1440876 4.606937 -2.381226 -1.9371278 -2.0602868 -6.1385326 -6.4717793 0.4678439 -0.67950714 1.2084512 -2.3708632 -0.096150845 -1.9771883 4.2036204 1.5595644 1.1608534 -1.4298987 4.497183 2.0083756 0.35637334 -0.44245642 2.1627767 -2.4353335 -4.8981366 -4.7240386 6.8240366 9.512918 6.8850794 0.94737864 -6.8331065 0.04297784 1.3724031 -0.7486044 -2.9054055 0.91517544 0.08198355 8.376371 -2.8976014 -1.1273588 -5.3175497 -0.32553938 2.2898169 -1.437621 2.1553495 2.3824577 -3.1886895 -5.328335 0.75216323 -4.0538235 -2.7456608 -6.3259096 -1.8407212 0.59665596 0.66953874 0.08099511 -6.8712635 1.5824767 3.7496495 -4.9482236 -5.032973 -4.494581 -2.1643658 5.2606616 -2.541629 0.33646595 1.1761504 1.7178005 5.927882 2.430605 -2.3317606 -6.6511574 -4.4337254 9.017587 -6.45249 7.4878507 7.3873296 0.87446475 2.2989235 4.693861 -2.315899 -8.00779 2.49426 6.9255915 4.303232 0.043492645 -5.4864616 2.3469934 5.6495714 -0.48396096 -0.55134845 -1.1639374 4.7617383 12.350404 -5.1350265 -2.2122495 5.4728966 -3.6028795 -0.049723938 10.164943 -5.8140583 -10.728038 -0.7390543 -0.14214349 -0.54560924 4.4431915 0.16700602 0.7910024 -5.1207952 -3.001123 0.277873 -8.4815645 -1.676467 4.6566806 -5.055937 12.368747 5.669855 -6.101006 -4.917731 1.7204231 -0.32714406 7.5095263 -2.5563123 5.066268 -4.0714107 7.886105 2.0266905 -6.4604125 2.5612037 7.062142 0.061552007 -7.6384478 -2.5351927 1.6665851 1.2450287 -8.152903 5.71646 -2.1188738 -1.0691779 7.761133 0.48575354 1.2755492 -2.715595 -8.301126 -2.5701 4.6768026 -0.507319 -2.014003 0.019106593 -1.9688346 -11.18264 1.8478101 3.4610357 2.5233746 2.1444688 2.200766 -4.2115974 6.558095 3.9131331 -1.479607 8.014769 2.8121264 4.9493403 5.2643127 -0.08378583 -2.135254 1.3559089 -1.5323458 -2.665295 2.7027404 -8.467305 -7.63812 -3.964692 -7.2734857 -0.34619305 10.458015 -5.329892 1.3815359 -5.5245166 2.5011454 10.322 3.0205348 -2.363163 -1.671881 0.27351475 -3.0736437 1.072751 1.4066266 -1.04565 0.7508161 -8.3990555 -6.3046207 0.54387814 -0.2412023 -4.1025057 7.0303 1.1366656 -6.61396 3.4437792 3.6904347 8.018761 6.160611 -4.028849 -6.6926107 -2.3499007 4.835423 -5.2181115 0.72467774 -8.372671 1.5270002 -5.247915 -4.815045 3.726219 -6.316567 -1.9544488 -2.0143209 2.8337016 1.9937942 4.125136 2.9734964 -1.345851 3.07289 10.703074 12.841311 -2.8951933 4.485968 2.327425 0.77999717 -2.1371288 -10.081489 -8.166951 -6.0972695 5.940591 4.530762 -2.307175 4.275577 -1.5693302 5.0178843 0.8053764 4.5269513 3.0204315 7.975175 -4.27529 5.6622667 -3.3166268 1.8444492 0.4723193 2.691743 4.9157434	4-nitrophenyl phthalimidoacetate is a carboxylic ester obtained by formal condensation of the carboxy group of phthalimidoacetic acid with the phenolic hydroxy group of 4-nitrophenol. It is a C-nitro compound, a carboxylic ester and a member of phthalimides. It derives from a 4-nitrophenol, a glycine and a phthalimide.
92831	0.63974434 2.3890376 0.39253137 -1.8447218 -1.668041 -2.231215 -1.2712305 0.11038741 -0.63695145 0.6359731 2.6108625 -2.1515033 0.94164217 0.3994849 -0.736737 -0.5408588 0.07295523 -0.31635404 -3.5703726 1.6131735 -1.574259 -1.2320746 -0.25055313 -1.8438607 -2.12573 -1.110271 0.16469234 2.306091 -1.3435555 -2.0784369 0.82988167 -1.5562752 -1.6259694 2.2125645 2.4129891 1.1787465 -0.664219 1.7285008 0.1489195 1.2369865 -0.6553567 1.1445236 -0.7697551 -1.494311 -1.5953975 -0.9881012 0.12257323 0.76030284 0.11820151 2.1678498 2.5944436 0.32398498 0.06388113 1.1684163 1.4893278 -0.5082864 1.2290798 -0.24661115 -0.64115375 -0.44084847 -0.9849687 -2.5828457 0.80763686 3.886343 -0.43299723 1.1943412 1.5730606 0.17637283 0.68979305 1.0241864 -0.6381287 1.0371466 -2.4462867 0.30670273 -1.0945659 -0.19486822 -2.275371 1.9017124 0.15118754 2.1100204 -2.0295355 0.047366515 -0.23642637 1.7548376 0.7797351 -1.6403593 0.43773425 1.0320071 3.8594432 -0.9275469 -0.81419677 0.0968032 -0.3284446 1.4206668 0.0738255 1.5622898 1.2702078 0.40224913 0.32093024 0.24439222 0.7844161 -0.53637886 -0.828136 -0.79161686 -1.1151512 -0.50030094 -0.6305223 -0.53943324 -1.4366864 1.9367164 -0.3879065 -1.8708898 -2.4139996 -0.0068501905 0.37953556 0.10473555 -0.65102404 1.5659163 1.0719435 0.5662194 0.8791369 0.48754796 -1.3513193 -0.5159548 0.75964844 -2.3400521 3.1123157 2.4947064 0.7073095 1.2473365 2.7156966 0.18131839 -2.9453492 2.2309685 1.9039825 0.40878326 -0.32889053 1.1979702 3.2986436 0.85940313 -1.2665831 0.26296854 -1.9197696 0.5454166 2.8750217 -4.1810856 -0.8984392 1.537851 -0.85268086 0.9689516 -0.28659138 0.19877774 -3.023767 1.5392324 0.28263575 0.16491772 1.5336065 2.2125418 2.9130251 -1.4728973 -2.9734967 0.3226051 -0.89793426 -1.7891988 0.2499728 -0.9053601 4.065039 2.2023327 -2.5250316 0.8289324 0.7037096 3.1877995 0.11163678 1.3415899 -1.038025 -0.9610516 3.4297433 3.2322915 -2.139299 -3.016493 0.5602539 0.17006063 -2.1732814 1.121474 1.0435661 0.2739296 -1.3322589 1.2002442 0.6168423 1.3383132 0.9183557 2.885272 0.6334346 -1.2897518 1.0367168 -0.7396254 1.74385 0.74606836 0.19038232 0.6225518 -1.1574153 0.061352775 0.5503648 2.2195456 -0.4149081 -0.20712982 0.79687756 0.6392037 1.2432275 1.5606186 0.39502516 -1.3692379 0.5322199 -0.6213228 0.13784257 1.912602 -1.3501844 -0.47469294 2.1004694 0.5782907 -0.47506714 0.84236 -1.2785268 1.2162337 -4.3141603 0.5871653 -1.1344359 1.6336017 -1.3552512 1.1228795 1.7520995 1.7275056 -1.0672824 -1.9710327 1.2163329 0.6513212 1.7412481 -0.46179584 -1.2304645 -1.0212862 -0.13840245 1.111426 1.561264 -0.34742627 0.997409 -0.7776837 -0.22811884 -0.49200273 -1.4129734 0.14823094 1.5803101 0.5084075 -0.08588782 -0.22126837 -0.12595569 -0.5159235 0.4016513 -0.71913064 0.1839375 0.7468511 0.53987396 -0.42011845 -1.7056036 -1.0863885 0.92400956 0.628044 0.34833884 -0.05770126 1.6752617 -0.7381207 0.7663023 -1.4425355 0.4521421 0.67569405 2.47918 0.47601902 0.018562958 -0.86163855 1.1464498 -0.5155068 -1.6773101 -0.03534753 -0.8852059 1.9218568 2.4781876 0.7173604 0.6699599 -0.9965554 1.0352591 0.63858664 2.71168 0.48712924 2.8325827 -2.405185 0.025618896 -3.2198129 -1.0291307 -0.113051966 0.21138988 1.5482142	Ethyl (2S)-lactate is the (2S)-enantiomer of ethyl lactate. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of an ethyl (2R)-lactate.
91692	0.19562204 5.931234 -2.2608602 -4.471439 1.8658684 -4.5650954 -7.776074 3.0195107 -8.335449 3.2190952 5.697963 -4.0533996 1.355739 3.4211197 2.005115 -1.1964383 3.4243038 1.25239 -6.912164 5.0667086 -6.708228 -0.52177066 -1.9118656 -6.38501 0.049878784 0.41970262 -0.4846473 8.056451 -0.6741724 -5.9161277 -0.87126076 -0.31374037 1.7358094 4.0706253 1.313631 3.5714135 3.070327 2.970005 0.25621176 0.6505165 -6.075149 1.342329 5.9627023 -2.8228686 -3.337952 -2.5073125 7.880661 -5.5634027 -3.9846234 3.1832182 7.487439 1.1371017 3.8879175 1.6655054 -1.3457644 0.7121209 -0.93884474 -2.128108 -6.065812 0.7473093 1.0122316 -0.16864413 0.13519864 4.112019 -1.5433431 4.4357586 -0.9318786 -0.43632856 -0.6833176 1.3357862 -1.2038053 4.4500513 -2.0164835 1.0561078 -1.9230293 -1.5258065 -0.80038786 5.843924 6.017501 6.582187 -0.092812866 -3.657031 0.14557147 1.8687477 0.1364812 -3.626203 3.0112605 -1.9394808 9.767882 -1.9782755 0.3956064 -6.46514 -2.4802053 3.6056247 0.03508282 3.5128996 -3.012586 -1.6361746 -7.2962866 0.39126134 -1.6676782 -4.4479303 -6.4597964 -2.8023748 3.825613 1.521695 -2.114449 -5.066873 -1.0811645 4.9644322 -4.9721217 -4.922081 -3.3292727 -2.1520758 5.357524 -5.028947 4.702401 3.5155475 -0.46433493 6.3331394 0.41345784 -2.4084198 -4.708976 -1.8231937 9.010054 -7.4390664 6.1619225 6.1084647 1.2775654 2.6382313 7.960161 0.15214857 -10.64521 6.2083273 6.354141 2.9607463 -1.3644717 -5.2815795 1.7813581 3.0551572 -1.4127184 0.03488909 1.6066033 3.1920235 7.6035495 -6.7067733 -2.7639873 4.727907 -6.002006 2.0748804 7.468131 -5.6407485 -7.8104486 1.8838447 -0.6461574 -3.1973135 3.9781847 -1.5327878 1.4729279 -7.106134 -2.6696243 -2.2147946 -8.214688 -2.977369 1.3681262 -5.023362 12.814187 4.9746494 -2.7050142 -3.3459415 -2.7541523 -2.7380247 7.100259 -0.73345774 4.0967846 -5.4427805 3.0591195 -0.0032491237 -9.62444 -0.49332893 9.054902 1.2017025 -5.1693115 1.3583633 5.455779 1.8325782 -5.5186586 3.0173357 -3.8173137 0.5363719 9.820378 -0.6034557 1.2758272 -4.3130965 -5.0163755 -1.880002 3.6819558 0.43471918 -0.3737429 0.2393114 2.7206366 -10.1900215 2.545237 3.062627 2.4452012 2.404404 1.5150354 -0.101532675 3.678854 5.2192116 -1.8523302 7.023556 2.9127898 1.4196169 7.3530197 1.6538925 -4.4905086 -0.282775 -2.3258135 -1.3276572 5.1332407 -8.804138 -7.342269 -3.73249 -5.0959563 0.78406286 5.5809402 -4.17281 -0.3213475 -0.8755778 -0.4906345 6.227672 2.4775655 -1.2871625 -1.6162527 3.2180002 -1.9751241 1.1613407 0.9645169 -0.52818286 -0.57950175 -4.950583 -3.7751067 1.5204083 -4.565214 -2.8338778 4.830822 0.9171742 -6.828886 2.297567 3.2144845 5.8156037 5.7958016 -0.35145164 -6.031393 1.245012 5.94378 -3.7632382 0.7418793 -6.749656 -2.5366254 -0.039488025 -4.8996325 3.2100747 -7.254437 -2.4078803 -2.244366 0.6404412 3.405166 5.981634 0.61235636 -2.097265 1.0531319 7.243354 11.649006 -7.574685 -0.26192537 3.6907125 -1.172447 -2.156362 -9.573066 -9.10722 -4.3143015 6.331496 2.1227462 -2.1982098 4.0788794 -3.692786 4.896865 -0.7765967 2.450553 0.6923475 6.0466375 -2.508362 2.7469952 -4.9753447 2.667348 1.7871059 0.35893 4.5883975	Pencycuron is a member of the class of phenylureas that is urea which is substituted by p-chlorobenzyl and cyclopentyl groups at position 1 and a phenyl group at position 3. A fungicide used to control diseases caused by Rhizoctonia solani and Pellicularia spp. It is not highly toxic to mammals but is moderately toxic to birds, most aquatic organisms, honeybees and earthworms. It has a role as an antifungal agrochemical. It is a member of monochlorobenzenes and a member of phenylureas. It derives from an aniline.
10903924	-2.9510157 4.2135177 -3.5745444 -1.236617 -3.050635 -5.6536803 -7.4035487 1.1202377 -0.37386382 4.998072 6.3250957 -6.635461 1.4880464 13.179772 6.014127 -0.36660102 6.7780256 -0.44159663 -12.447688 5.847991 -2.485658 -7.342405 -5.8334208 -2.9721081 -3.8804727 -0.68215346 -2.705101 11.268825 -0.5266566 -4.048358 2.5018485 -4.670617 2.5798926 5.017536 4.733834 3.1128373 -0.12574548 4.9505076 -1.6801368 -3.3821366 -2.575492 1.8440787 3.556224 -4.257969 2.30821 -8.345654 5.0057983 -5.7013216 -0.7322347 5.382221 7.652226 -4.3388987 7.0527806 4.18658 0.8849026 3.3580818 -6.4786983 -0.5060148 -3.0857673 -1.070232 0.803124 -2.974645 -5.8219814 7.897687 0.3121551 -1.0840954 3.5976355 2.6724205 2.1891294 -0.17905103 0.8650243 -0.509233 -1.6017497 1.5285113 0.78605425 -1.809697 -8.224091 12.854686 7.510879 6.488723 -1.1312828 -1.8655779 3.347155 3.152629 1.1121187 -3.0397463 0.7162316 -6.369238 12.322232 -4.2523446 -2.6160996 -1.3148333 0.37764028 -0.78579384 -2.328959 2.4947124 1.7958704 0.8729366 -2.3126397 -1.8165867 1.2140007 -7.99382 -8.450293 -3.3780293 5.2168884 4.196378 1.039549 -6.9404325 2.2096028 2.749377 -4.022637 -1.049215 -4.9092402 -2.2264981 6.5115523 -2.5783758 -1.9821082 -1.8462061 5.123898 5.550001 3.5685642 0.5215884 -3.0177417 -0.17061783 7.849084 -11.757601 6.6326723 4.6790314 -3.7725105 3.396056 2.4585052 -0.40966287 -8.36363 1.9114169 10.80922 4.9897265 1.0676167 -1.5948474 5.323671 8.376916 -2.5080605 -0.07202947 -0.8841785 3.841272 6.9750347 -6.6324897 -2.5956979 1.5845621 -8.896059 -0.1670133 2.7491646 -2.488456 -13.512639 4.2014136 0.76947534 -0.18270946 5.359316 1.7603366 2.5847292 -7.0165496 -3.739819 2.842394 -1.2968879 -3.426796 5.2811527 -1.0989972 9.362715 5.4936395 -5.095158 -4.3691196 0.4106318 3.5317364 3.7932315 -2.7235787 -0.22712307 -2.5639122 3.801743 2.3059018 -2.2834225 3.9356587 0.4168296 0.9653259 -8.278758 -4.2076244 4.3711934 -1.5079854 -8.352761 3.1111352 1.5823883 0.9009703 5.0667095 -0.6341351 0.3617183 0.7405009 -2.195429 -0.9080799 7.595937 -2.215244 2.0698044 1.3273324 1.4744923 -5.92698 2.8107345 5.9211593 1.1833963 -0.03591377 -0.40382662 -4.5669594 3.6610363 2.7149587 -0.64762133 4.838907 1.8610042 -6.188243 3.9015713 1.2934254 -0.073988326 1.2478434 -1.3968196 -1.273842 5.4914684 -6.773989 -4.5345874 0.20162773 -7.1345925 -2.8972487 3.538699 -2.032049 1.8231038 -2.7591386 4.0475755 5.2210317 7.3385534 -4.2394795 0.78819704 0.053929888 -1.4621603 0.78184557 -3.668362 -5.563481 -1.6486119 -6.7524786 -5.864842 -0.10012942 -0.11114985 -2.8332186 3.4019594 -0.56369454 -5.9636536 -2.1614587 3.2908316 6.6636944 3.3403366 2.0149088 -1.4459381 -0.23722753 4.700509 -5.3865805 -1.2091862 -4.8615336 -3.442702 -4.150803 -5.016914 1.0356514 -7.840855 -0.31181762 -0.19415395 0.8417603 1.4668493 4.3889155 0.41562098 -4.664033 -0.022667982 7.7833533 8.131752 -4.0900636 3.9736414 8.45967 1.737051 -1.9441794 -14.387008 -4.306655 -6.962221 9.1231985 5.679842 -5.5690193 -2.6323886 -0.903348 7.8456984 1.5978009 0.55701745 1.3750261 10.163496 -0.28354824 2.7326565 -6.175847 3.3249176 -3.5175586 -0.62379193 7.8518353	Burchellin is a neolignan with formula C20H20O5 that is isolated from Ocotea cymbarum and Piper wallichii. It is active against a variety of parasites including T. cruzi, the vector for Chagas disease. It has a role as a plant metabolite, a trypanocidal drug and an antifeedant. It is a neolignan, a member of 1-benzofurans, an olefinic compound, a ring assembly, a cyclic ketone, an enol ether, an enone and a member of benzodioxoles.
75795	0.039291188 2.7874334 0.067733884 -0.058309063 -0.47867286 -2.3861463 1.4571269 1.5878787 0.9175151 1.5866549 1.5924103 -1.4285244 -0.7561109 1.2369816 0.08294839 -0.37927914 0.74413097 -0.40693367 -3.7034771 2.683086 -1.9998972 -2.23525 -2.8492117 -0.6669083 -2.1811028 0.7424437 -0.40719998 1.3293045 -0.48569077 -1.0050068 -0.634498 0.16432993 1.1499964 1.5291888 2.516286 0.8422364 0.18371299 1.6504817 0.36899316 -0.29103336 -1.6186686 0.43209973 -0.77821124 -0.86155635 -2.149845 1.0710266 1.423164 -0.11323528 -0.23857036 0.21880257 1.7783318 -0.4517012 0.879865 0.856888 2.060319 -0.28945577 -0.12042205 0.08883512 -1.5162026 -1.5508381 0.23547472 -1.2286111 1.8910081 2.5593824 -0.48628777 0.73509485 -0.0399232 -0.0006725434 0.7212209 0.2015877 0.3323354 1.5498962 -2.7204623 0.94954544 0.32845813 -0.1240423 -1.5414546 1.5410805 -0.17047659 0.15908912 -0.3242532 -1.1196086 -0.48775473 -0.20167594 -0.4657331 -0.42141482 2.1307266 0.61896133 2.2246432 -0.6711915 -0.5774665 -0.76639605 0.93836105 -0.38816693 -0.58773005 0.026854422 2.3215017 -0.61488473 1.1981683 0.13328895 2.1187966 1.3556423 -2.163574 -0.75916135 -0.72016287 -0.66887295 0.27474177 0.98507327 1.3537736 1.8671448 -1.8962635 -0.49433362 -0.024268737 -0.23081954 1.6734232 -0.522421 -0.80534506 -0.5209805 0.65402436 1.0662677 1.342346 0.7200895 -4.436949 0.25506744 -0.03459394 -1.2272729 2.105734 1.8334385 -0.7500646 1.8873082 1.1273689 0.83597374 -2.1945229 1.4943098 3.392894 -0.032229535 2.4666245 -0.14717007 3.5272503 1.2856164 -0.34670585 0.8512379 0.09314601 1.511237 3.484391 -2.7506123 -1.372112 3.7258668 -2.2633238 1.5172375 2.5661473 0.13731253 -3.3862882 0.14039871 -0.8551381 1.8168746 3.295375 2.7027335 2.3107173 -1.034834 -1.2327341 0.37486714 -3.0354831 0.028577715 0.6536444 -1.7565343 4.266262 0.80860436 -1.8582629 -0.0007814765 1.1441233 1.8641547 1.8847046 -0.73069024 -0.49004263 -0.7190832 3.6136146 1.301074 0.7146941 0.17951877 -1.2641636 -0.6351029 -1.5939747 -0.07986954 1.3650721 0.3401426 1.1201944 -0.51131475 0.453259 -0.7306029 1.7191343 2.701754 0.98272884 -0.918346 -0.6529343 1.7706676 1.7039423 -0.0508047 -1.1134784 -0.38124353 -1.6815854 -1.2301774 2.551468 2.0310924 1.2236923 0.44307804 -0.53586197 0.43141562 1.3350399 2.6325836 0.72902364 0.9778577 -0.23253937 -0.17748584 0.30807626 0.13391331 -0.97994727 1.9554732 2.7366881 0.07461274 -1.333144 -1.0441304 -0.27927828 1.8009379 -1.2963581 -1.5968049 -0.86038965 0.3260936 -0.5455278 -0.4952169 0.29761904 1.3797313 -0.7888071 0.9319636 -1.1559901 -0.558119 1.1102394 -0.38761032 -1.1023686 -0.47214764 0.11947596 -0.5724206 -0.6513904 -0.20045528 1.8367391 -0.4880808 -0.8557276 -0.5074149 0.0028939247 -0.24082929 1.1008277 0.16971752 0.61536837 0.8604784 0.7895542 0.2599585 -0.03655258 -2.4068737 -0.70742404 0.43378815 -0.7911483 -0.82716626 -0.22844827 -0.10627934 1.2363323 -1.0002475 1.8566784 -1.0792593 0.9896054 -1.17343 -0.23610935 1.5634267 0.9937221 -2.180612 2.3635225 1.9772888 -0.40480274 -2.2903268 0.16581109 0.18933308 1.027866 -1.5558207 -1.5704215 -0.34228835 1.5975318 -2.1640122 0.489601 -0.20329924 0.68668705 0.3237093 0.6974525 -2.1570005 1.084263 -1.0609052 0.42084414 -1.2168454 -0.9623583 1.0473526 1.985788 1.2947977	Hydroxymethylphosphonic acid is a phosphonic acid having a hydroxymethyl group attached to the phosphorus. It has a role as an EC 3.11.1.3 (phosphonopyruvate hydrolase) inhibitor. It is a member of phosphonic acids and a one-carbon compound. It derives from a phosphonic acid. It is a conjugate acid of a hydroxymethylphosphonate(1-).
6564	-0.010951718 1.2238318 -0.6262655 -0.5657457 -0.8846687 -0.3199255 -1.427516 -0.7958027 -1.4634565 -0.526145 2.1329951 -0.88723636 -0.11420676 -0.65297204 -0.52573156 0.42071715 -0.36775124 -0.4225649 -2.8325276 1.4120796 -2.5641341 -1.1921065 -0.56391066 -0.8163037 -1.5421449 0.6801583 -1.0464746 2.0066404 1.1537064 -1.2667326 -0.70607626 -1.8108424 0.740977 2.2628953 1.3979969 1.3194699 0.31911466 0.60111403 0.60733086 0.4136869 -1.1370687 -2.0765429 0.13022672 -1.5515709 -0.7324777 -0.32470855 0.923573 -1.6862954 -0.6019037 0.37200758 1.100079 0.34758484 1.3110696 0.63797086 1.3372573 1.871816 -0.32913464 -0.5069818 -1.2937881 -0.62913465 -0.29470652 -0.7499436 1.7041761 2.6022725 -0.2665646 0.9483345 1.5124729 0.7623776 0.02330228 0.27604124 -0.2545575 2.673926 -0.64216065 -0.94081414 -0.6694197 -0.09300096 0.9093143 0.9931962 1.3750241 1.7948861 -0.20296511 0.4172707 0.24768895 0.9072498 0.34086615 -2.180685 0.6784887 1.0039968 3.15836 0.2596739 0.17762789 -0.5098226 -0.114319555 0.24361014 -1.4977528 2.3768396 -1.1490694 0.8253481 -0.8681275 0.50039667 2.1351233 -0.058812276 -1.0321378 -0.9278319 -0.3004271 -0.24660206 -0.34668583 0.7954299 -1.0478272 1.7418072 -0.19520408 -2.2407293 -0.79770726 -0.48876727 -0.6749302 0.2454778 -0.12916937 1.0319914 -0.50128037 0.26202852 0.17973486 -1.0670115 -1.2029421 0.06861438 -0.325314 -1.2433861 1.4824637 1.3232656 0.43092984 0.12876089 2.0849783 -1.6375477 -2.3558238 2.364717 0.85353714 0.6395541 0.4900399 0.22298253 1.9917434 -1.2891477 0.46393633 0.41286567 -0.16537893 -0.09191056 0.5819305 -3.169816 -0.9867595 1.9134438 -0.40967157 -0.53058296 -0.62591475 -0.3886821 -0.6098771 0.28223288 0.71533716 -0.06263247 1.5856948 0.223883 -1.220722 -0.015327066 -0.19905503 -0.16923203 -0.9595134 -1.2150393 -0.68314743 -1.2146809 3.0213244 1.0541327 -1.6573994 0.53169835 -1.258965 0.7491703 0.54616034 -0.56289583 0.36526668 -1.9957895 1.2137502 -0.5094942 -1.5037701 -1.9586488 0.95860994 1.0484943 -0.93462574 0.002341669 1.0066152 1.290861 -1.7726107 1.6443311 0.3698146 1.0613545 1.65117 2.0478933 -0.23033133 -0.9466484 -0.0029375628 -0.58771765 1.4153515 -0.6076617 0.07767621 -0.0785551 0.2229367 -0.5112539 1.0387293 0.7351903 0.48093092 -0.44580346 -0.18710124 -0.027112395 -0.06431073 -0.13416862 -1.1482161 0.44113243 1.1728413 -0.77023304 1.1641983 -0.13396397 -1.4084662 -0.39986765 -0.120733716 1.4478036 1.1353017 -1.1648237 -0.35197133 0.18970408 -1.4477218 0.036427043 -0.27785313 -2.0397542 0.010578871 0.5970812 1.6172906 1.1592001 0.3367563 0.055606037 1.610913 0.41827282 0.91947585 0.39766026 -1.0704497 1.2517902 -0.46818614 -0.08013889 0.35040694 1.4291378 -0.76390696 -0.96126235 0.75053805 0.32511234 -2.5045116 -0.89738774 0.52534914 0.43232524 1.0040905 0.15443933 -0.53649026 -1.3471501 0.80142164 0.67899656 0.44314605 0.052170634 0.73517233 1.1221825 0.36824432 0.33347702 0.24786888 -0.6917306 0.42411876 -0.73444897 1.2672374 -0.4399856 -0.31473327 -1.1594303 0.15801261 0.27877197 2.9050863 -1.3310006 0.27420154 0.74980617 -0.9613892 -0.6876379 -1.6044014 -0.797829 -0.9250848 1.2871203 1.2222342 1.014476 -0.85782355 0.14873558 -0.3206253 -0.0119686825 1.4140496 1.3421884 0.3319509 -2.9607315 1.3391879 -0.1427803 0.16599315 1.8293215 0.15547404 -0.19306733	Rac-1,2-dichloropropane is a racemate comprising equimolar amounts of (R)- and (S)-1,2-dichloropropane. It is used as a fumigant to control nematodes in soil and insects in stored grain. It has a role as a fumigant insecticide, an agrochemical, a carcinogenic agent and a polar aprotic solvent. It contains a (R)-1,2-dichloropropane and a (S)-1,2-dichloropropane.
6366	0.45126683 1.1556869 -0.67365694 -0.74894977 -1.3345641 0.017992035 -1.8179868 -0.77358454 -1.4411763 0.8412945 1.3259523 0.05259292 0.8890462 -0.11617744 -0.26766866 0.50304663 1.8970402 -0.96107185 -1.8304441 1.0889072 -1.2518458 -1.0538806 -0.7771889 -1.5372037 -1.7223791 -0.6406968 -0.30638507 2.3378 1.4638028 -0.20265065 -1.4093032 -0.5702296 1.1775889 1.4325018 0.7842906 0.67072654 0.6681949 0.5523186 1.3180414 0.20913556 -1.1114635 -1.3710718 1.4206188 -0.9032587 -0.03583935 -0.9116925 0.2645508 -2.4335558 -1.1962471 -0.7386625 1.7479033 0.014784053 1.5261909 0.6897655 1.565769 2.6694283 -1.190077 0.041095555 -0.35177788 -0.04452558 0.4687754 -0.2049935 -0.5285039 2.2736752 -0.16352265 1.658599 0.79998744 -0.062269688 1.209208 0.59708697 0.90724593 3.301341 -0.84833837 -0.8455115 -0.95662624 -0.1597405 -0.6598903 0.4811991 1.273165 1.0886569 -0.61373055 -0.4799788 0.029748179 0.5228396 0.6379297 -1.6234677 -0.43552333 0.61673856 1.8872838 0.7626476 -0.05702707 -0.1322073 0.46681216 1.4326273 -1.3740151 0.40617272 -0.15590002 -0.73898613 -1.1834241 0.06667152 3.0565174 -0.6908028 -1.585556 -1.4736742 -0.39642662 0.39481652 -0.7920808 0.5154311 0.049440235 1.754852 0.29230943 -1.301862 -0.6146127 0.052726924 -1.4128113 -0.05269009 -0.2950073 0.017692976 0.045536295 -0.16682665 0.30810672 -2.0941668 -0.15064767 -0.6576457 -0.5685666 -0.71640253 0.4176153 0.17452024 0.02955988 -0.47811222 0.3885327 -1.7098874 -2.8768725 2.398849 1.3831475 0.9789035 0.046043947 -0.22320892 1.9419528 -1.012267 0.42649382 0.21995223 0.36040768 0.68914175 0.9446256 -3.3567193 -0.6657618 0.8096954 -0.852324 -0.009141535 -1.1266173 -0.28136775 -0.15240738 0.63316244 1.9174494 0.07269493 1.0830944 0.95161176 -1.1068449 -0.3367211 -0.29049653 0.3448967 0.35284513 -0.8062062 -1.6425126 -1.122644 2.5183563 1.1143703 -1.2308264 0.4802974 -1.8919649 -0.29601955 0.72523046 -0.49771076 1.215216 -1.7156196 1.2315855 -1.6911306 0.34681797 0.08334221 1.5914187 0.36960226 -0.59905 -1.074146 1.5264478 0.48015708 -3.952749 0.44161135 0.66096026 -0.0035023317 2.1327572 1.3043289 0.60691833 -0.7377652 -0.857224 -0.43852293 2.7350223 -1.2199184 0.42111087 0.48902905 -0.43174228 -0.843946 1.2258664 0.478589 -0.38171083 -1.0584167 0.11718504 -0.5255335 0.8114612 -0.116295174 -1.5738814 1.6613083 0.790302 -1.0638354 2.1497579 -0.6262145 -1.2961539 -0.6962421 1.1545749 1.6387633 1.6592535 0.31291848 -0.98650074 0.75842303 -1.5207963 0.92183506 -0.2337302 -1.2620424 0.3609698 0.38806146 1.2737411 1.0354017 1.0325525 -0.5395622 0.75012195 0.82381535 0.38045684 -0.27093512 -1.2892212 0.62092066 0.13995947 -0.3137207 0.023030013 0.6728662 -1.735391 -0.97857237 0.5651419 0.17699595 -1.8630915 -0.90705377 -0.20822689 0.7503801 0.4090759 -0.51061046 0.26427925 -0.026807237 1.0759003 -0.013320476 1.0230396 -0.32276624 -0.44707304 0.21905428 0.4603409 -1.1419425 -1.358407 -0.7678718 0.44831437 0.11174892 0.1483019 -0.63411814 -1.3834012 -0.12754953 0.9707707 1.3266413 0.8267117 -2.102875 -0.16650441 1.4585537 -1.0351977 -0.5662333 -2.684802 -0.41438866 -1.3518955 0.382496 -1.0451262 0.3822404 -0.82755214 -1.0548136 -0.6638042 -0.2373535 0.97693825 1.1117011 -0.29812807 -0.28857815 1.3501848 0.23428391 1.2547616 2.153545 0.17133136 0.48817295	1,1-dichloroethene is a member of the class of chloroethenes that is ethene in which both of the hydrogens attached to one of the carbons are replaced by chlorines. It has a role as a mutagen, a carcinogenic agent and a mouse metabolite.
135398586	-1.5208782 18.646658 1.371742 -8.713313 -2.1670806 -26.248892 -5.231011 9.660344 1.6413449 4.3260674 9.493202 -17.112925 -3.4435184 9.952688 -0.6947118 -8.323903 -0.90042466 -2.3105564 -29.889208 12.457372 -22.539303 -18.848413 -13.223109 -16.463129 -12.850371 8.354006 4.7433524 13.15697 -5.7072363 -18.180073 -2.3304398 -11.39534 3.9240947 17.906826 17.902744 10.3844795 -2.4155626 13.316039 -3.750993 9.099571 -9.180277 -0.23588336 -5.039454 -7.953418 -15.1494 -0.44442484 5.1777177 5.893407 -4.4008517 15.807859 18.948439 -0.8721007 10.162106 11.631616 14.664212 -4.4910126 6.014711 -0.67517626 -11.167358 -4.097086 0.8730604 -7.7543397 8.136199 11.138927 -8.0836525 3.3634255 10.172666 6.9168954 1.543289 -3.9935799 4.0088844 13.326927 -19.371174 -0.7100343 -8.838199 -3.2039447 -17.864958 10.478596 6.256997 14.101113 -10.316524 -16.770409 -1.6932048 7.8655434 4.3801503 -6.781403 10.441511 12.106093 14.431362 -4.1935067 -6.1494617 -4.496171 -0.026374675 4.6887617 -5.174778 8.686781 8.267553 -1.5903997 -6.408823 1.0047807 9.082718 -0.9122071 -18.205751 -9.044609 5.5484858 -4.3235116 0.17181306 -1.8581204 0.99510425 13.4400015 -13.303528 -9.502893 -12.608894 -2.665159 18.825598 -6.457406 3.495349 2.5784433 12.528888 14.398102 16.189222 -1.0823594 -23.880323 -4.949626 13.216546 -21.42806 26.835903 20.099539 -5.9519258 12.349232 16.730303 0.46021116 -20.530277 14.905635 26.968756 1.3926021 3.0194182 -4.9450693 28.048796 10.485995 -4.5423965 -7.354992 2.4814987 17.191538 28.647646 -17.370241 -3.7670894 19.338612 -15.733712 2.822468 12.073229 1.8968935 -30.882505 1.6103256 -1.0158304 1.1126612 24.689312 12.682798 18.221981 -12.520131 -19.392506 3.0628183 -16.268568 -12.203518 11.444921 -14.270962 30.706802 11.087501 -13.160126 1.6598502 1.2832855 11.637005 10.694808 -6.5914044 -0.5037674 -6.969628 23.770332 16.8512 -6.6193438 -12.954388 4.1317205 -1.7983282 -12.864884 1.8351132 13.075117 -4.458315 -4.6033497 3.733716 9.730296 4.83016 20.195728 16.526056 0.75005907 -4.4567494 -9.124813 5.165327 6.068298 3.6666658 -1.784979 -5.308596 -7.296402 -9.854667 11.737546 17.930862 6.679951 0.99748677 2.5375385 -1.4186618 10.846857 9.849056 3.9450552 4.1860466 -0.48813325 1.7000825 5.346799 8.969658 -7.942405 3.4725757 7.246137 -4.361295 0.53090155 -12.797253 -10.448552 5.8378015 -23.160831 -7.9534125 -1.2808831 -2.6112666 -5.889768 2.4023123 -1.7452744 12.404013 -5.9955544 -5.750987 5.269374 -2.5013185 16.247059 -2.6765187 -3.2565627 -2.3968747 6.838469 -6.8487816 -3.2872376 -6.3967113 12.921576 -5.2950997 2.0555515 -3.256248 -4.4485908 4.1689878 16.24912 9.106248 0.295079 12.159473 -3.6159508 6.163323 11.458376 -16.989561 -2.8616579 -3.4764845 1.4360863 -11.626454 -5.197628 1.9148111 -2.2659383 2.3472135 4.96251 4.0605073 14.282812 -4.443541 0.8677737 3.1710498 5.074027 6.6600513 24.907618 6.1439276 6.9243 -4.548459 0.7506304 0.022233188 -8.1425905 -8.153314 -6.204323 6.781801 20.740805 -8.038977 -3.458296 -1.9395536 15.064843 -2.756781 15.869439 -3.1645026 23.048872 -13.820463 0.12160835 -18.274708 -4.4844766 0.64144075 8.930158 9.016999	5,6,7,8-tetrahydrosarcinapterin(4-) is a tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5,6,7,8-tetrahydrosarcinapterin; major species at pH 7.3. It is a tricarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5,6,7,8-tetrahydrosarcinapterin.
44569353	3.5334327 6.7713485 -2.3185067 -2.930493 -4.331362 -2.8646731 -7.273685 1.253285 -1.7667035 8.269131 11.798077 -7.7192225 0.6953728 10.784109 5.0335674 -2.4577067 10.588097 -0.8278677 -10.599439 3.1443994 -1.7142847 -10.561316 -5.504696 0.09968511 -5.242731 0.89854884 0.21136422 11.963453 -1.5781363 -8.101672 0.35296908 0.23232211 -0.708094 5.0215993 8.1807995 2.6125183 0.84662646 3.8681867 -3.1594176 -0.44924003 -3.0465047 3.0176387 10.525182 -6.512224 -0.20671935 -1.6072527 2.49373 -3.3164878 -2.3433177 1.7843649 6.9131823 -3.7687433 3.00318 1.3131379 -0.46721485 6.627311 -3.6034043 2.136349 -1.3535937 -0.16084416 5.8785 -3.9089642 -4.2477818 9.100658 -1.5887431 -1.0405145 2.8779452 4.653424 1.3627181 -4.2760105 -2.5651884 -0.62750006 -6.4099975 -0.60892093 2.5316188 -2.4210668 -1.5213532 10.823923 4.96753 6.397343 -0.14901693 -1.9472258 1.3400905 5.837887 0.13960077 -2.6488278 0.67475075 -5.3780193 10.187358 -4.671834 1.2329209 -2.5398152 0.06654768 0.46597806 -1.8794184 4.907767 0.83726263 3.631408 -6.0039034 -1.5663757 -0.5643555 -10.496501 -5.780051 -0.32003063 5.4496903 4.7730803 -1.9796727 -8.607502 -0.12819189 3.41589 -6.254457 2.8952794 -2.1535766 -5.064178 7.2160068 -3.573521 -0.5761891 -2.0385575 2.6185408 8.333502 2.6983595 0.8536063 -2.010545 -1.5661861 8.540464 -10.531354 6.473035 1.9545696 -1.07951 6.349959 1.3827807 1.0817403 -7.352952 0.7519641 7.5665174 4.424276 1.9149364 -1.0255103 5.907599 8.805881 -2.2997708 -0.10378871 -1.0518304 3.3016503 3.286006 -7.876007 -5.7789316 3.1054442 -4.5329075 -2.8428874 -1.6852691 -3.0703452 -10.082926 2.82632 2.9342775 -2.2161303 1.5026867 2.7174933 4.4795046 -6.640183 -0.6076948 3.7357163 -2.763032 -3.3109567 -2.3133955 1.7893064 7.8516364 4.543994 -6.2225366 -4.5022936 0.5568571 4.813788 1.2188748 0.024078187 -2.1448326 -3.2116137 0.6030828 3.1933267 -2.2120943 3.325964 -1.1448961 1.0932539 -10.046529 -2.424745 2.1170669 -0.56066215 -8.718298 3.79297 -0.891503 -0.44464284 6.459536 2.0368 3.0498934 -3.773336 3.1425586 -0.28705007 9.637346 -2.5367692 1.0630493 2.1149237 1.1481996 -1.8252931 1.982248 7.0097394 1.3551108 2.613153 4.748453 -2.9051275 5.208922 3.625073 0.4593892 3.4784784 -0.31167227 -6.568074 5.329036 -1.490851 0.4054299 -0.9345624 -0.14564838 1.6495947 3.752531 -5.1271505 -5.72868 -2.339459 -2.2772732 -4.249743 3.1114254 -0.76218325 2.3300436 1.1119728 0.7423807 4.9641776 4.8080397 -4.9728346 -0.6536901 0.9013239 -1.1861023 -1.4206163 -2.0113962 -10.08639 -3.4272673 -0.107607186 -6.4582124 2.1154494 -5.1831794 -2.4584095 -0.0890185 4.261543 -4.4432864 -2.3005428 2.2774808 2.4763815 -1.5716356 -0.16676348 -1.1337303 3.7965884 4.309135 -1.3461442 0.90335226 -3.9608974 -5.2207336 -1.452558 -6.0832596 2.6258535 -5.7298107 -1.9595082 1.6966648 -0.7457053 1.8710843 0.10195333 1.1636654 -2.1379855 -2.0419312 8.640124 4.178404 -2.0344636 -0.041981958 7.4407196 0.6908381 -3.6407924 -11.799811 -2.6724637 -2.6685393 4.8050475 1.4263972 -3.9174926 -5.367392 1.303733 8.06085 4.978029 2.0063033 1.1117107 9.471051 4.609274 -2.3495514 -8.447646 3.625602 -0.5064368 0.38213262 6.7849965	9-hydroxy hedychenone is a labdane diterpenoid that is 15,16-epoxy-7,11,13(16)14-labdatetraen-6-one substituted by a hydroxy group at position 9. Isolated from the rhizomes of Hedychium spicatum, it exhibits cytotoxicity against the Colo-205 (Colo-cancer), A-431 (skin cancer), MCF-7 (breast cancer), A-549 (lung cancer) and Chinese hamster ovary cells (CHO). It has a role as a metabolite and an antineoplastic agent. It is a member of furans, an enone, a tertiary alcohol, a labdane diterpenoid and a member of hexahydronaphthalenes.
121225519	2.008278 9.794953 -0.5691829 -1.4778515 0.58400685 -10.819582 -0.32564855 7.5178037 5.942784 2.7758465 3.8890042 -8.2982 -2.2114453 10.005298 0.53677404 -1.5985063 4.0871115 0.8662696 -17.90134 8.647817 -7.0900326 -9.873009 -8.495789 -6.71313 -6.618478 1.0750785 0.5723314 8.06378 -2.6027963 -6.23799 -0.09935129 -0.9937904 2.659479 5.8526745 10.371478 3.8029675 0.6788231 7.9488444 -3.6344988 -1.3714913 -4.2278028 1.3407363 0.42092025 -3.3840938 -7.529985 1.1353893 1.9362969 2.5011163 0.13681942 5.1485305 7.273082 -1.8739663 4.526937 4.6822286 5.624448 -4.447655 -1.0376554 -1.580652 -5.3065023 -3.7292466 0.73254627 -4.302231 4.8449016 9.0849905 -2.067954 0.5797087 0.7441118 2.9275227 2.8813267 -0.91763836 0.827983 3.6244075 -7.0407476 3.524259 -0.8311067 -0.86731076 -7.5933886 8.688337 4.082017 4.6443334 -4.7022867 -6.4193788 2.2976103 3.3482852 -1.5012816 -2.2622004 9.2454405 3.4662185 9.612197 -5.130524 -1.5864549 0.7867698 2.4022946 0.072843164 -2.6881657 1.4983875 4.674432 -0.97253597 0.37533414 -0.73975056 3.2347586 1.9301169 -11.067229 -3.492639 4.14005 -0.062647656 1.5887417 -0.08696836 1.2813334 7.4947643 -5.699786 -2.0389 -1.7717419 -1.1989987 8.37122 -4.473217 -0.7234939 0.64158976 6.87219 6.9579444 8.092378 1.1809486 -14.508959 -2.1322668 5.564378 -9.915707 11.219652 7.4627585 -2.33989 7.306869 6.852437 1.4951413 -11.146028 9.235451 16.50215 0.3546315 7.254602 1.1990787 11.972893 9.349918 -1.7330644 -1.2108815 1.3214792 6.0891085 14.7383995 -6.9269013 -3.9869204 12.561092 -9.496054 2.57595 8.275911 1.6375108 -15.599776 -0.21938461 -2.8864367 3.6074917 12.522572 8.960539 10.197866 -4.8235517 -8.729889 -0.36596656 -12.581705 -3.679535 3.2574544 -5.878648 16.628035 4.44626 -7.1937714 -0.7841658 3.8347292 5.178078 7.3240685 -4.2079453 -1.0491532 -1.95878 12.101542 6.2908387 0.32657483 0.76484525 -1.2148415 -0.1271318 -5.0561547 -0.037695557 7.052453 -2.114289 0.5555275 -1.6125106 2.3022726 -0.9797391 7.0460014 6.477332 0.06097251 -1.2999032 -2.503885 6.5009737 1.503726 -0.82104295 -2.8159792 0.77048844 -2.3298059 -5.0556536 5.6751604 5.9921794 5.343042 1.2219732 0.5339434 -4.050708 3.6210442 5.813362 4.6544633 2.3596048 -2.1527314 1.1115657 -1.1775765 3.5390046 -1.6506454 3.083777 4.1209755 -5.498453 -3.9284701 -5.202247 -3.1539578 4.347643 -8.883788 -6.3843813 -4.7476134 -0.9083259 0.21277234 -2.2415907 0.8538643 3.661966 -0.28642946 1.0706726 -2.8590648 -1.527452 8.482041 0.039690673 -3.4098966 -2.989655 0.5690344 -5.9276357 -3.59452 -1.8114467 7.3074384 -0.15277906 0.9041988 -2.7449045 -1.4518138 0.5852746 6.218789 4.289687 0.20330974 1.9186366 -0.27751154 2.400666 2.4346225 -11.543525 -4.2191834 -0.28969875 -2.5892165 -4.5904083 -2.3276134 1.7420311 0.32314205 -2.4081774 3.771252 -1.7061017 3.032715 -2.242998 2.1261382 2.155171 1.4214416 -2.461662 10.824534 7.7312465 0.57707375 -7.2324286 0.951989 -0.12451312 -0.45494264 -5.2508764 -3.8798432 0.54465234 6.1030726 -7.9601593 -1.7917886 -2.3187008 7.0644464 0.28471243 1.0883002 -4.5663733 12.304432 -4.1850786 0.48828906 -8.444515 -2.1350636 0.23730075 3.598711 5.977239	2'-deoxy-5-(4,5-dihydroxypentyl)uridine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a dUMP.
637566	-0.42780274 1.0825924 -0.64446855 -3.9428706 -2.5959013 -1.7995824 -2.0151136 1.068104 -1.2741815 3.6644046 3.2503445 -2.4250438 2.2471213 2.0194588 2.0156472 -2.4204156 1.8843302 -0.40890566 -5.533969 -2.5762424 1.1168106 -2.2780533 -2.022687 -4.2364388 -1.7919075 -1.1766511 1.5975901 7.221755 -1.6900144 -2.6452966 -0.2461177 -0.52021855 0.7470441 0.6640699 4.507553 2.2951953 -0.34822765 1.9098086 0.7998548 -0.793988 2.6976237 -0.9890923 -0.062377937 -3.2997077 -2.69712 1.0594201 -0.06004546 1.1501461 0.5062787 3.0677512 2.8176389 -2.0244222 3.3408332 3.4792387 2.0552437 -0.95697796 -1.526896 -0.9884368 -0.536958 -3.521449 2.0317764 -2.2586455 0.5627848 4.645309 -2.3862095 1.4280021 1.3781936 -1.8771157 2.619208 -0.031233415 2.380503 1.8549643 -4.500227 0.8578261 -1.2001824 -0.019565307 -3.205549 1.837815 1.6001666 -2.5504415 -2.4587374 0.08811753 -1.6109647 2.0289109 1.4420133 -0.15427394 0.6571109 -1.739861 2.903895 -0.7605518 -0.66948617 0.7834432 3.9736512 0.53742576 0.30745536 -0.058641493 2.2174947 0.59309876 1.1672518 -1.2295922 1.7413286 -0.94581044 -3.1619208 -1.5802451 -1.9244982 2.2986898 -0.6236656 -0.08470557 2.387054 1.6590022 -1.2678246 0.9125636 -4.460299 -2.026517 -0.5680162 -2.6950853 -2.0218542 2.4383814 2.2050068 5.2880025 3.3043432 1.1191548 4.459976 2.0441875 0.6911297 -6.230955 3.8224382 3.8682191 -1.1102481 3.7019892 1.7687272 -0.29862657 -4.7153697 2.9815683 4.1061273 -0.22498916 -0.6511192 1.9449359 8.830112 4.4518948 -3.8984861 -0.02600252 -0.54974186 3.0442698 3.316577 -10.238127 -1.7001346 1.6257393 -6.043466 1.3000813 -2.5604432 -0.3108214 -6.89509 3.230725 2.4506764 -0.88311136 2.6698945 5.28237 7.299425 -2.9118404 -6.324814 1.6444744 -0.83942556 -4.385711 0.806563 0.09841703 1.4774691 4.5035787 -3.4575074 1.3360763 2.1159601 5.4505296 -0.21644127 1.6420265 -3.0389786 -1.3602967 5.184385 5.045822 -2.655245 -2.3247235 -0.5317631 -0.11295123 -4.305237 -0.34543115 3.2283711 0.74180204 -2.137583 0.2847829 -0.1063049 0.4925556 0.8899593 5.305836 2.0441267 -1.2395743 1.0994682 1.144377 3.5345073 -0.063431114 1.4225466 2.626647 0.7394595 0.5902292 1.7641242 2.5779707 -0.43780157 -1.1461754 1.2197728 -2.5457225 1.0453757 0.24520986 -2.5693142 1.533642 0.1887347 -4.223062 1.8082005 -0.46060607 1.7468402 -0.34169516 3.0325186 -0.8174486 0.40587038 3.9162803 -2.8424485 2.1523647 -4.6521325 2.6193328 -1.7043333 1.5074786 -0.2096437 1.3437234 0.8888153 1.033278 -1.6554403 -2.5627804 1.4258726 0.17084077 0.7514524 -2.2229025 -3.34553 -3.7880692 -0.79639715 1.744403 0.16184977 -1.6013649 -0.78023136 2.0469508 -0.3202173 0.24610336 -1.8507802 3.503344 1.2503939 0.4260044 0.11763093 0.47852033 1.2113894 -2.1830678 1.8814389 -2.5964763 -1.5127146 -1.129405 -1.5657761 -4.8757687 -2.1359453 -0.057003397 -0.5580508 3.3255157 2.116889 2.3129063 2.1519456 -1.0199394 -2.084943 -1.5616691 1.0135825 2.5519648 0.4283101 2.9988418 -0.42960325 1.1161304 1.942354 0.010738656 -5.676026 5.0742173 -2.984206 -0.97727317 2.7998595 -1.0585817 -0.7212622 -0.043331213 5.00991 3.7455814 3.6110427 1.4499688 3.1559007 1.0486006 -0.38771752 -3.7520378 0.6811341 1.5334947 1.7435496 1.3013042	Geraniol is a monoterpenoid consisting of two prenyl units linked head-to-tail and functionalised with a hydroxy group at its tail end. It has a role as a fragrance, an allergen, a volatile oil component and a plant metabolite. It is a monoterpenoid, a primary alcohol and a 3,7-dimethylocta-2,6-dien-1-ol.
5282361	-0.1347724 5.2622523 -1.1211265 -3.7678382 0.98486847 -8.168264 -6.379954 3.083258 -5.9573193 3.25595 7.419328 -4.9629836 3.1664834 4.3674192 4.1243515 -2.175198 2.424623 1.1783551 -6.9156294 4.0831814 -3.5900128 -1.735904 0.798432 -6.7534113 0.35346422 -1.269792 1.0856118 7.2077904 -2.4222188 -3.9623165 -2.0794184 -2.0587616 2.0829935 1.5454009 0.67508996 3.8082216 4.824985 1.2773062 0.4715901 1.0467395 -2.017935 2.5071325 2.0187657 -3.739904 -1.5641264 -1.9331145 6.0510054 -3.0821087 -1.9502846 1.5518707 6.6708817 1.4421589 0.79723054 1.6962386 -2.7004251 -1.2446096 -4.2136364 -3.8913965 -2.4495194 0.51605374 -0.72260493 0.65896744 -0.45771676 0.86607766 -0.9937968 2.8847663 -1.2873969 -0.5054151 -0.34549153 0.561738 1.2331817 2.397182 -2.4403386 1.3851745 -2.4046328 -2.4370468 -5.4361115 5.3532057 4.8156104 6.2568336 2.2316911 -3.0416825 1.012696 -0.17506897 -2.1107547 -2.0939548 -0.47256932 -3.3128471 5.464794 -1.2817824 -0.54467124 -6.2293334 0.80449766 1.7501161 0.45114452 -0.6578666 0.25138748 -0.98574287 -7.9294844 -0.42717597 -1.3634957 -2.883355 -3.8435338 -2.2087824 2.5226972 1.867463 0.012595624 -4.779559 2.3055725 -0.14842185 -1.1044791 -4.081432 -4.804197 -3.2703445 5.236209 -3.144691 3.4916832 2.8400824 0.3388456 4.900309 1.1508039 -1.8710788 -2.098471 -1.9001845 7.323154 -5.6577315 2.5137506 5.398074 -0.106001094 0.6155336 3.6656494 0.09710347 -6.6808825 0.2701455 3.8201485 2.9107652 -2.9467945 -5.949716 0.6301958 4.2844825 -0.41321713 1.2672644 0.22008584 3.1814055 8.378932 -7.1407666 -1.2847781 1.1649209 -4.4873204 1.0940908 7.348308 -5.1086297 -9.297333 2.3399465 -0.8333925 0.17636845 0.79460526 -0.61281216 1.4205561 -7.1406097 -1.3019079 -0.35929745 -0.4179486 -2.4769557 5.507749 -1.0477637 8.023722 4.1323175 -3.0935304 -4.0524073 -0.96086633 0.4458567 4.9128237 0.74092966 2.3100226 -2.766019 4.2784634 -1.2004876 -5.43362 -0.07725081 7.426603 -1.2091879 -6.540611 -1.7875934 2.7028847 0.54728234 -7.331059 1.003143 -2.9833179 0.22512309 6.691631 -1.9080558 0.3431409 -1.8870486 -3.9863951 -0.45676255 6.3800373 -0.2777721 0.016971592 -0.15309381 0.5787497 -7.9644747 1.3158296 2.4332476 0.5824079 -0.41897732 1.6633077 -2.9112985 6.687838 1.6233636 -0.8330619 6.4073052 2.936878 -0.2507735 4.466422 0.76263446 -2.2107975 0.5986041 -0.3172302 -3.3247273 2.2455635 -4.810258 -7.153576 -2.4730952 -5.5742006 2.5305188 4.30991 -0.58941627 0.6412074 -1.4284393 2.7057812 8.600485 2.0100741 -2.0306363 -2.8813252 -0.98371345 -3.7062535 -0.44201222 -0.4040683 -2.2979186 -0.62858474 -3.0188365 -2.0235336 0.09031248 -0.91913414 -1.5579609 1.0536152 0.28143322 -4.402606 3.243208 1.6063359 6.3050523 2.0823064 -1.0037106 -3.7142968 -0.6009404 3.8057706 -2.4352567 -0.23555505 -5.632635 -1.1052622 -3.2605195 -5.9301248 1.4086205 -6.126411 -0.52512765 -0.2821312 1.1053238 0.6987163 3.0431542 1.2560524 -2.3317304 1.1314336 6.9838786 5.43215 -2.8340764 2.619905 6.1449113 0.4316703 0.09755279 -6.997218 -4.13727 -3.5820248 5.9188995 1.7546194 -1.7284018 4.7289076 -0.668102 3.4285507 0.976855 1.1466968 1.9539006 3.4571683 -1.1880709 1.3355024 -2.9814613 2.1934237 -0.19311374 1.5192457 4.1268253	4-hydroxychalcone is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4. It has a role as a plant metabolite and an antihypertensive agent. It is a member of chalcones and a member of phenols. It derives from a trans-chalcone.
132282067	8.911019 21.444633 7.5107183 -10.008803 7.259599 -28.888884 -4.832358 17.61996 7.8474526 15.278789 16.98373 -15.54762 -5.2278996 9.290924 6.203509 -10.799495 6.6209326 -0.72895193 -40.21479 14.283552 -24.933916 -24.653326 -21.611326 -21.378971 -20.529003 11.367643 4.264269 22.074976 -9.294825 -17.442232 -0.17886591 -4.361448 2.9327629 19.224842 26.206745 9.58844 0.38470858 26.927944 -2.4450612 6.5913086 -18.765701 -2.7399495 -2.7820153 -7.8778605 -20.25444 0.25138286 7.4475946 1.4338219 -3.9024706 14.974397 26.020407 -2.4609993 18.348412 10.621166 24.00446 -7.2879934 2.4354396 0.42445645 -9.724719 -12.19343 5.8111525 -16.46548 8.760871 19.279154 -1.696367 -2.1800864 8.104527 2.4784117 6.406027 -2.1595623 0.063565224 8.399622 -23.75359 11.316551 -2.0802965 0.1744189 -23.395424 12.733906 6.1615744 7.5887184 -15.001788 -14.114786 -1.7798791 9.66672 5.087551 -4.0336213 16.071186 9.67623 22.07556 -11.649135 -3.913744 2.1087704 8.37885 2.6350517 -8.755826 -1.1454377 17.449503 -2.2992473 8.149819 4.6252823 14.272989 9.601558 -14.91146 -2.3797743 -2.2456715 0.92652416 0.36745018 -3.0826693 8.989357 26.957304 -22.597181 -1.2961998 -11.97585 -2.4140196 21.026981 -3.3234055 -3.8764048 1.9757144 18.817083 17.168509 25.344267 -0.7151962 -31.008745 -2.3029804 14.452791 -34.744606 34.63448 20.248188 -5.606385 24.29895 16.214 -2.5043004 -22.754223 24.022356 32.035915 2.9696906 12.109799 0.627898 33.510822 19.032528 -5.4650526 -5.531485 4.1445427 19.02575 35.338142 -27.994644 -9.100246 35.529118 -28.563269 4.141711 18.943352 3.6550443 -26.022753 2.343075 -8.552665 8.185189 25.368008 26.600182 32.08624 -12.40454 -22.485968 3.369343 -25.059704 -13.150743 12.317456 -11.784321 35.481693 18.126944 -23.21041 1.5311751 11.476161 18.218323 11.485777 -7.9987326 -0.23603548 -7.8051825 31.550722 14.942689 -4.4979563 -10.735755 -0.24627444 0.5824556 -12.034073 -2.4034927 14.234834 1.1115776 -3.18891 -5.2830663 5.9026356 2.9200194 17.486433 19.48065 1.5825276 -2.2790349 -7.7096257 6.930471 2.604138 -0.090171486 -0.0053520612 0.22827816 -12.001392 -11.09768 14.64707 22.996727 5.4257607 0.34745035 1.8149737 -2.7663069 11.84696 15.521303 1.8345313 1.0320152 -1.5690058 -1.9621137 -2.4021857 13.354579 -6.747249 6.5350657 15.93074 -3.000744 -3.8590844 -6.976474 -10.857762 10.697012 -23.982885 -12.945549 -8.560376 0.43711698 0.17183036 1.0878347 -1.3558474 13.834547 -6.58661 -7.6304917 0.47028846 2.5108986 26.33333 -4.215577 -6.551506 -6.2036104 6.335106 -2.2099316 -0.9513524 -7.9219313 16.714762 0.84383935 5.157039 -8.293981 -4.648466 -0.23995388 17.187672 7.8598585 4.113816 2.328542 -0.30014038 9.764462 7.670464 -26.573288 -9.155626 -4.796847 -3.7723312 -11.181874 -2.5563765 -5.3592644 9.875442 -6.103603 7.092147 1.3039842 15.056803 -7.5951176 -2.853309 5.522756 15.666914 -0.74733675 26.761065 12.362095 -2.4619105 -18.017506 3.9261158 3.3657694 1.013074 -9.918434 -9.181412 -0.89770913 18.094484 -11.101736 -2.5357075 -9.45869 13.882569 -2.034339 19.435314 -0.99936575 22.32953 -6.4078584 6.4995337 -23.92065 -1.2192081 7.5146465 9.314669 11.317115	Oscr#18-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#18-CoA; major species at pH 7.3. It is a conjugate base of an oscr#18-CoA.
45028334	-2.942115 5.1274505 -2.8282115 -3.9483376 4.1835647 -6.9290032 -7.0193915 4.1834283 -3.5649867 3.5029771 6.5659957 -5.3845735 0.7651414 4.580207 5.2044168 -3.1337585 -0.51599735 0.20094144 -8.740123 4.5722203 -7.3902206 -1.2805665 -1.1911232 -4.5756383 -0.73796225 -0.86237025 0.25098285 4.5337586 -3.6237116 -4.557705 -0.87996614 0.07848538 1.8754427 4.719483 -0.07817426 5.559669 2.7289498 3.1793895 1.7205124 -0.46000504 -1.6535463 1.702199 1.1403438 0.26835012 -4.2930527 -2.8027222 7.9965663 -4.165025 -2.475834 4.5976663 5.308897 2.2586176 4.9877906 3.1725113 -0.84270287 -0.26920408 -2.3517716 -0.89783263 -5.3355436 -1.6782587 2.2315092 0.10295423 1.6567333 -0.8178544 -4.2936487 2.0133655 -0.053825855 1.0247113 -1.6612978 2.79865 0.96653473 0.53858054 -3.2373168 0.79585433 -3.741564 0.97080314 -5.718368 4.378196 5.791122 7.3862023 1.6103649 -2.8951504 1.4249111 2.090678 -2.7199538 -0.8810155 -0.8412721 -0.69939876 6.045735 -1.4105716 -2.9088442 -6.2864757 -1.8999424 2.4457123 1.0235392 1.1910068 2.2926605 -1.6090635 -5.432559 1.5572786 -4.823473 -1.1069613 -5.282551 -0.9971636 3.2761796 -0.72743917 -1.0788243 -3.7656934 1.3896514 3.4932957 -7.863131 -2.9681005 -2.7096882 -4.041312 4.4632354 -2.756351 3.9672782 3.9795644 0.2344993 7.2491145 3.2567706 -2.8959658 -5.79409 -3.43956 8.548598 -3.1051347 8.511522 2.6523526 0.15486476 2.5500605 4.836921 0.65235704 -4.9835496 3.8708472 4.7894363 0.8464738 -1.5158792 -7.4380674 2.6428766 5.30365 -1.2316071 -1.1750296 1.0495658 3.2593238 8.368383 -5.5254617 -3.4127498 3.517335 -7.0515237 -0.09933529 9.479258 -4.9376173 -6.3599586 0.76071995 -1.2594903 -2.6189592 2.5168414 -0.7378491 1.893968 -5.5308948 0.3243977 -1.4763972 -7.352872 0.14559376 4.8345394 -4.011336 8.314136 2.5981586 -2.6662567 -3.936848 0.50879467 -3.7838337 6.7276864 -1.5558001 3.3071845 -2.7109792 4.0324016 0.26396537 -4.0919185 -0.6825919 5.7798395 1.0405735 -1.8249729 -0.17761196 4.381417 2.5548112 -4.077165 2.3913827 -1.8216228 -0.6183978 9.881904 -1.1216689 -0.02184777 -1.8544605 -3.5383987 -3.1571753 1.1308918 -1.1532277 0.30242902 -2.8794436 1.1702338 -10.574354 3.1367393 4.748941 -0.3522051 4.604812 0.47649044 -0.73460996 7.8844266 4.877148 -2.4443038 7.6399264 2.5934258 5.826238 3.9551604 3.7715766 -1.9592909 2.525374 -3.3287785 -2.0524423 1.0193323 -9.952887 -7.6935635 -1.7902341 -3.8967156 0.051540412 6.878298 -2.2799745 3.7201285 -1.7546659 -2.6330323 9.007201 1.1239872 -2.5870757 -1.1371975 2.3861086 -0.9361265 0.7200128 1.449365 -0.1450985 0.96692324 -4.658579 -3.167431 -0.84230363 -0.51480526 -0.57529855 6.075454 -2.113551 -3.9141302 1.3600286 1.5526775 5.2328887 6.6032815 -1.1314344 -6.656201 -0.17530364 3.368363 -3.93054 0.1371414 -4.1817007 -0.38276446 -2.1540143 -2.9196029 5.218574 -4.391148 -1.5581584 -1.8760874 3.6895554 1.1023585 5.1887035 1.8197706 -0.6298605 3.0296788 7.076472 10.70265 -5.8186436 3.5406442 2.9352045 2.3394527 0.06768502 -5.611675 -6.031202 -1.7628694 7.2909617 6.112501 -3.5210292 5.005779 -1.9968779 3.6549423 -2.9721344 5.4539394 -0.37650594 4.2598014 -3.0538554 0.612466 -3.1158752 -0.13340478 3.0501325 1.7754568 1.5929885	Sulfadiazine hydroxylamine is a pyrimidine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite. It is a sulfonamide and a member of pyrimidines. It derives from a sulfanilamide.
86289926	6.502257 14.426357 -10.167387 -4.078836 -13.466063 -12.785828 -15.857907 0.8320062 6.9913225 15.992383 8.972079 -10.669638 -3.8418555 34.895252 3.807025 1.8653269 20.81998 -3.2404308 -32.96412 20.467817 -14.594611 -23.226406 -19.52226 -3.3210142 -17.831612 1.0842886 -0.56590873 31.675781 -1.9651412 -14.320176 5.855946 -2.809101 -0.35522866 18.584076 27.612072 0.548239 -3.1727223 12.114047 -11.045019 -4.467781 -10.42099 14.2868805 15.109461 -7.055148 -2.24433 -15.930372 7.7460413 -7.1151485 -0.49667552 15.729319 19.861721 -13.865072 13.6816635 -2.1593065 8.792433 8.52399 -6.743552 2.9652138 -12.379061 -2.2359405 11.301618 -10.787235 -6.367251 27.150661 -8.729528 -3.9093275 6.2353034 20.293442 5.6107044 -6.978172 -7.7656903 8.397664 -17.719395 -0.35717455 6.91199 -10.263033 -16.125591 25.922138 10.623378 20.22095 -15.048242 -6.800569 8.006458 15.766376 5.5284114 -16.600365 12.858894 -13.385483 33.237484 -17.482035 -1.9334309 2.0058756 -0.011912763 5.5670185 -12.001177 12.850528 1.7323596 3.594047 -2.168983 -7.8968787 4.437973 -18.243895 -22.807705 -0.7343139 20.571379 6.0420246 -3.3665917 -19.728548 -12.2185135 16.123878 -13.989789 -2.8749087 -1.4593279 -2.7878284 23.354614 -11.44616 3.6534474 0.93040705 17.84162 9.82522 6.2710576 1.9038562 -16.571192 -4.018912 16.916739 -31.95769 31.319004 7.376986 -10.517254 19.288618 16.95845 8.043466 -28.771177 17.626677 30.22559 6.796194 16.206013 9.92452 15.203707 27.130445 -3.4991846 -3.3837981 -9.46204 7.1692195 16.000969 -9.253076 -12.1996765 21.564062 -16.571209 -0.20733757 4.007126 -1.4108407 -29.647013 6.110061 0.4188049 -3.0535243 21.053091 11.477782 12.92828 -14.415348 -21.177877 2.5398932 -20.149887 -6.6626396 -2.5091817 -11.742956 31.424726 15.413289 -23.621183 -9.77858 3.4776 14.427587 9.308404 1.2404552 -5.636417 -8.03885 5.645692 19.083391 -0.2796719 7.7388935 -1.2414728 8.188519 -13.664612 -2.8232698 7.4930067 -11.601737 -9.127245 5.2523136 5.2336125 4.085377 11.906503 9.154044 7.3342333 -4.4333067 1.8071513 3.873025 8.822678 -4.7999477 3.1392894 12.223025 4.250392 -10.56891 8.016209 22.782995 10.302493 11.761901 7.09124 -7.5749245 7.96706 14.834155 7.4191165 -0.6332813 -4.1590147 -5.973374 -1.0851923 8.281269 0.64882845 0.7783613 -4.2876797 -7.1735854 5.381819 -19.479378 -5.187943 3.8496568 -9.094624 -16.756859 -8.224187 -3.5398214 -0.8752872 -0.14146698 5.244442 5.1130714 11.8926115 -4.9082265 0.2932192 2.9520688 8.699501 -1.2758448 -5.3710046 -15.269222 -11.694978 -10.209839 -11.958801 2.05268 -3.2773323 -7.608834 2.5292113 0.99432576 -9.560491 -20.191713 11.021992 6.902618 0.96059215 8.320587 2.8980007 13.866638 10.550195 -16.947803 0.13272592 2.561974 -18.182882 0.31107268 -18.297945 -2.2916 -12.242432 -6.2610445 2.856296 -5.095175 6.2789025 5.4763436 2.036904 -7.7537246 -3.3998113 3.7740889 18.436777 -9.395392 2.9872572 -3.1723406 -0.6443384 -6.8762813 -21.961107 -11.956186 -8.91092 14.288633 7.680437 -21.635288 -15.850984 -3.4233065 14.227086 6.3274136 -4.401842 -9.814147 32.980885 -5.7877326 -5.940423 -29.30051 4.1110535 -6.264137 -4.579347 19.410692	Ridaforolimus is a semisynthetic derivative that is sirolimus in which the hydroxy group attached to the cyclohexyl moiety has been converted to the corresponding dimethylphosphinate. It has a role as an antineoplastic agent and a mTOR inhibitor. It is a semisynthetic derivative, a phosphinic ester, a macrolide lactam and a cyclic acetal. It derives from a member of sirolimus.
440214	0.9175551 4.818411 -2.665316 -0.16184059 2.2695448 -5.146148 -3.12405 1.0628804 -1.6153747 4.2827153 3.862799 -6.0015674 0.46366632 0.699386 -0.024271294 -1.8547205 2.310366 -1.2178552 -8.51937 3.909785 -1.957833 -1.0097777 -2.679771 -2.6560304 -2.9411924 0.17697155 -1.5375742 4.507317 -3.40879 -3.3251867 -0.71041405 1.3416057 -0.053361744 3.784902 3.7860312 -0.3622631 -2.9895527 3.09418 1.0048801 0.049756266 -2.9658678 2.0106692 -3.2010934 -1.4305485 -4.9418178 -1.7344754 0.71654576 -2.0300798 -1.5132525 1.0705206 3.049553 -1.3257822 1.0094254 1.5554845 2.807974 -0.9936301 -1.811417 -1.3837118 -3.7288742 -3.7213564 1.270075 -2.5752795 2.7771277 4.152253 -0.9003692 1.2311594 1.8115106 0.7311946 0.42206088 1.9881829 2.0533187 2.478249 -6.3654304 1.7435715 -0.80940276 -0.20343031 -3.647827 1.7472806 0.89881456 4.49362 -2.611938 -2.9397147 -4.4986033 2.6943972 -0.6020888 -1.239579 1.6295952 1.5760623 5.237707 -1.1629732 -1.9376571 1.2057524 0.10895112 1.0950985 -2.3691406 -0.6077162 2.3045797 -3.430598 2.8072445 1.575382 3.885457 2.4957016 -3.1696882 -0.9274112 0.1840618 -0.90955555 3.0741937 -1.9420631 0.5090178 4.7546444 -3.9939103 0.31956685 -3.581264 1.1734246 4.023733 -1.0776114 1.0514599 -0.6832808 0.80861044 1.5129251 2.2996042 -0.48529643 -4.77374 0.70974207 0.5573738 -4.2663703 6.0119057 4.216375 0.5399636 3.72877 4.477456 -0.97984666 -2.021823 4.860536 2.7686474 -2.215132 1.4324384 1.5807035 5.6221275 2.239377 -0.769398 -1.1550227 -0.11605999 1.2060707 6.033381 -3.9367905 -1.8257914 7.0640965 -5.723682 1.1250448 3.5111642 1.1939224 -1.9472356 -0.21250606 -0.7982055 2.6580713 3.9316187 5.2159023 5.1293774 -2.0632164 -4.5737724 -0.65698695 -3.7281482 -0.88442296 3.6852775 -2.5833788 7.324562 2.725624 -2.9225638 -0.61988896 1.1518803 3.472897 2.309514 -0.19097716 0.13275525 -2.622664 6.215139 2.5358548 -1.3281091 -3.9229283 0.11133183 -0.3449401 -2.2180014 -2.7010312 3.3785522 1.3430012 -0.22299026 -2.07086 2.581831 1.0086807 4.9034214 4.096914 1.5697527 -0.89174724 -3.492675 2.5914142 2.0731053 -0.3499419 0.4966634 -0.5667975 -4.447828 -3.37903 2.1130726 3.4258342 1.8064928 -0.0362755 0.07795572 1.9912627 2.4063323 3.518092 -1.3388108 0.7908176 0.07952577 -1.7272332 0.22630262 2.182383 -1.1885504 2.0798957 4.1671524 0.7472741 -1.1507502 -2.7349644 -0.8347938 2.30705 -4.8044105 -0.2896569 -1.910727 -2.8129666 -2.200698 0.90848345 -0.4988244 2.2341263 -3.1480975 -0.38115048 -0.6384772 2.7903223 3.3371556 -1.6085925 -0.25136036 -1.4292685 2.0671978 0.8938997 0.6418164 -0.7525139 0.7693433 -1.8186407 1.1556089 -1.2401358 2.104151 1.888175 1.8466548 -0.93565404 0.30959165 1.7842821 0.72714293 4.1630163 -0.010419607 -5.671863 -0.37919277 -0.48771662 0.8472767 -2.3297167 -1.3304118 -2.0843353 4.009135 -0.85920155 0.5881716 2.79798 0.9182973 -0.84972554 -3.292211 0.73674446 3.5356603 -2.1517508 2.2557871 1.9316545 -0.23629458 -2.7495062 1.1615747 1.0715034 0.7435223 -4.6440387 -3.1645901 -1.4749244 2.958492 -2.764677 2.701409 -1.2754536 -0.07233743 -2.242598 1.889765 -2.657235 1.300114 -1.4343737 2.2310596 -2.3252509 -1.1385884 2.7627232 1.7390772 3.6090798	Guanidinoethyl methyl phosphate is an organic phosphate that consists of phosphoethanolamine bearing N-amidino and O-methyl substituents. It is a tautomer of a guanidinoethyl methyl phosphate zwitterion.
25164044	7.9938784 9.857179 -1.772135 -5.2212434 0.027622193 -6.8208504 -12.915409 5.144175 -10.551159 9.087957 18.705702 -11.635243 5.0197215 14.582747 8.340192 -9.991965 11.317401 4.184363 -14.579052 4.837997 -2.5371037 -6.5994673 -3.2252102 -5.936662 -3.033512 -0.47736064 2.9206796 14.398997 -5.7619696 -14.239361 -1.9979511 -2.7315907 -3.928724 4.404666 8.588873 7.9005833 4.1995697 2.6694853 -0.900264 -0.9068458 -1.5606384 0.3237348 10.501936 -6.2128005 -4.0062037 3.6223853 6.023956 -3.9887295 -0.42793918 -4.602116 9.541372 0.95896685 5.2134767 5.551523 -9.087429 0.62137914 -6.7329583 -2.1408396 -1.6800661 -3.286282 5.617188 -1.7567456 -5.8235645 7.4221087 -0.40873522 1.4781287 0.3520465 -0.033481754 -2.350637 -4.318484 4.0421057 -5.792935 -6.6767406 -2.1228163 -0.245592 -2.8163476 -4.561283 12.154386 9.20524 13.198044 6.4824886 0.5755854 -0.5235101 12.0515175 -3.625136 -0.26947233 -4.7597294 -7.5157413 12.996336 -3.978412 3.0542138 -3.529534 2.5744495 -1.8274931 1.3675373 7.053948 -2.0735183 3.5070813 -10.500147 2.9007308 -2.9931147 -8.612182 -5.8544445 3.3235948 -2.3281853 9.561358 0.17423947 -5.8388944 2.6160853 5.6127796 -6.070921 0.42846602 -10.721947 -11.832659 4.983388 -1.4533731 -2.0855882 4.941816 2.0668929 15.848211 10.00251 -3.6822035 2.4308395 3.424108 14.173022 -18.606092 10.739046 6.0075574 2.6276143 8.371342 7.762265 -4.835926 -9.64042 2.775222 10.287253 1.9914066 -1.1067171 -3.4258864 6.972547 11.664349 -5.5112724 3.7813838 5.124107 1.3048196 12.836982 -12.13574 -10.808266 6.4861054 -5.1131663 -3.2212462 4.448844 -9.723249 -14.1814 3.7377295 2.834501 -7.1827087 -4.727275 3.9352365 10.06937 -6.7461405 -1.6990455 5.729889 -5.175519 -3.5924368 6.813304 2.220874 12.248186 10.599636 -5.2431054 -2.4584963 2.6166644 8.97227 2.903544 4.18902 -0.62357354 0.4734363 7.148139 1.8397417 -8.430856 1.4349244 7.5773306 2.9705486 -11.329001 -7.4545975 3.6363196 1.9880333 -16.160793 6.699057 -5.0583124 0.6282171 12.2617035 4.3450575 0.84535843 -4.6915283 4.2730937 -0.23503074 8.950954 -2.3286617 5.096961 3.2509696 8.7817335 -7.2765436 0.5285196 2.0222473 0.4527063 1.8258638 4.2414193 -9.993244 9.665912 -1.0249965 -2.8003783 10.921406 6.084922 -1.7329899 8.624156 -4.0201554 1.4235787 -2.7939029 -0.7127222 -2.8785877 5.7106075 -4.3323746 -10.63691 -4.983637 -9.052597 0.7180248 1.7812245 -4.5271807 6.653374 1.6838285 6.4097767 12.162716 7.5768356 -4.858125 -0.4644863 -4.6495466 -2.6919544 -3.6954222 -4.866602 -12.715937 -4.418685 -7.3789315 -6.7289834 -0.13609366 -5.773721 5.0058084 5.1269755 3.8568857 -7.3216987 5.5868077 4.1328053 11.208934 6.540552 -5.088746 -2.5996826 -3.575447 7.0427804 1.4969851 -5.81118 -13.5476465 2.3869574 -5.4574394 -11.395866 1.357538 -6.576226 0.96123207 6.3038325 2.381658 6.438235 2.8980718 3.5082116 -7.9063435 1.1684166 15.197788 5.310246 1.5631074 2.450892 15.473473 2.1885796 -5.242446 -14.403485 -0.5611026 -7.326705 8.490084 6.5280175 2.7297544 2.6462336 0.61503845 9.959903 7.1079226 7.1753755 6.2458215 9.715692 -0.12565988 2.9694908 -4.94029 0.16609527 4.732959 5.363654 5.986354	C7-indocyanine is a C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a C7-indocyanine cation.
9817511	1.6876029 6.3259153 -5.567745 -1.1326479 -0.9613601 -0.76298857 -5.948953 3.285402 -2.0249822 5.2185817 3.9667194 -6.564772 0.8587855 12.218909 3.0409188 -4.9061303 5.0566006 -0.77306044 -8.649462 5.277742 -5.388046 -4.4739566 -2.9290094 -2.5503988 -1.5644226 2.6501944 -0.553766 6.032038 -0.89231956 -7.30074 -2.6433108 -0.14005151 3.2061791 6.5915475 0.84970605 3.9127417 3.935802 3.7981465 -1.0318048 -0.32883206 -1.3412591 1.7218323 4.760375 -5.854763 -4.0189514 0.19270045 5.1176376 -4.524457 -0.35098022 -0.6153042 5.362429 -0.8201368 3.8013911 3.8679752 -0.9913038 1.2849478 -0.45731777 -6.164798 -1.8471259 -2.383987 4.4075775 -3.2486632 -0.8987811 0.88291126 -1.2128363 1.0887314 -0.33777738 2.45864 -0.19713098 0.33576483 1.0000184 2.874727 -4.1934524 -2.4124548 -1.406133 -3.1586363 -1.5866497 4.085076 6.7302613 4.1313305 3.6041012 -3.649299 1.9388001 2.893998 0.35934177 -2.3303864 2.23989 -0.27776945 7.1268716 -3.7403395 -3.957759 -2.4695003 3.3434083 -1.9881432 -0.32786518 3.812852 2.105227 0.058034968 -4.083629 0.94969213 -0.649274 -5.9005976 -3.4801383 -0.95346975 0.8515677 1.8559926 1.6647422 -2.0941627 0.2885847 4.152774 -3.4480004 0.92352337 -3.693417 -3.4029913 1.8545054 -0.52069634 1.9102818 -0.15586078 0.014494665 4.745723 4.1696343 -2.485053 -4.4507847 -0.39459074 2.8750226 -7.077123 5.7383494 3.7285352 0.1305791 4.5550804 6.7344627 -0.45960647 -7.0106125 -1.4504493 7.2798796 3.021189 2.060734 0.11790474 4.7282553 4.869222 -2.2371173 2.8045347 0.37182528 3.566408 6.5971045 -7.415955 -4.493356 2.3088078 -3.8571322 1.3723376 3.7162886 -6.7656393 -9.477596 2.1016505 -3.9504225 -1.6156789 4.4088497 5.006629 1.1931652 -4.202951 -0.4591288 0.73975354 -4.0187798 -1.517171 3.0985355 -4.1477194 6.8495803 2.0686862 -3.8358715 0.7218702 -0.088501655 0.41630518 6.4237766 0.59322536 3.283196 -3.9938269 6.090166 1.8803086 -1.9202927 1.4891496 6.16572 2.3134058 -5.1367683 -4.556434 4.6157193 0.42514718 -10.239748 5.348984 0.8598166 2.8135374 8.760507 3.1579514 -0.75439715 -3.53744 -1.6384951 -2.3925848 3.0100846 0.25286368 1.2213318 1.1888689 -0.15079176 -4.9749227 -0.414541 1.6006688 -1.4301426 2.5373328 -0.0040727966 -4.9592237 4.995949 2.255393 -1.1592265 8.698558 3.8030522 0.66255534 6.1867676 -0.64642626 -3.9905918 4.0298147 -0.8744822 -2.445828 2.6194582 -7.048594 -5.290836 -2.1874454 -6.541957 -1.718268 3.8710163 -1.4052151 2.7055056 -2.8892703 4.2304087 10.127142 2.8038547 -5.953143 0.2875253 0.31070828 -0.34191263 1.9199616 0.8939393 -3.4854698 0.1452348 -4.84289 -5.713698 3.1222467 -2.683532 -3.9810247 5.309062 1.8398902 -6.419923 -1.7853204 2.631024 5.4916463 5.1600056 1.6135669 -1.7384712 0.1977238 4.752189 -0.704795 -0.6487508 -7.606336 -0.7830785 -2.1190693 -5.854244 3.2154927 -5.5914555 -0.7154356 0.98531187 -2.9703684 -0.8370048 1.2494004 -0.08284141 1.486547 1.7247934 4.4237266 6.45371 -4.667884 1.6719203 4.7358575 -0.4288413 -3.3070393 -5.706973 -2.0097146 -3.0774288 5.216288 5.1555934 -2.5490973 -1.8368884 1.5258751 2.3028677 2.1188126 1.1399013 1.2869138 6.142468 -2.600761 1.4197994 -5.2412677 3.022263 3.4286256 0.82533187 4.30542	BODIPY FL is a BODIPY dye and a monocarboxylic acid. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
119058203	6.8537188 7.8691397 2.2300894 -5.1076417 -0.9180071 -6.5351357 -6.020021 3.6601362 -7.644666 7.1785417 10.199628 -5.9697104 3.6868286 2.2834427 1.2487532 -6.534123 5.1872478 4.361775 -13.292768 3.3194742 -2.7402065 -5.6904635 -3.2875283 -8.496798 -6.2620735 5.12876 4.7464767 10.681443 -3.7681057 -7.7414293 -0.87775934 -4.4601645 -2.9355798 5.449915 13.823474 4.9628577 -0.6821603 7.196003 1.0226558 3.7489898 0.22858459 -5.325768 0.8838879 0.14450377 -6.7041454 3.8923147 -1.2772943 1.4758179 -1.6774338 2.1206548 7.2325134 4.551592 5.556407 5.3281336 1.3842431 -4.0938454 -1.7870939 -0.21678278 1.3718349 -3.881742 1.7641535 -6.6284204 -1.8818525 9.186901 3.0546598 0.17102528 2.701074 -0.094205976 5.6148834 -9.536901 5.407266 -1.1605693 -6.35945 0.7360945 -1.5742776 0.7595736 -5.205381 7.595579 1.7048291 3.0999491 -4.2427993 -0.34222725 0.8219591 9.611624 1.9591689 -1.0660534 -1.963292 -0.73210126 8.492685 -5.591932 3.2035785 4.8054047 6.4811015 -1.8335745 -2.8476722 0.06981082 -0.31438544 -0.024120085 0.98815966 2.4732168 4.637374 -0.09627229 -6.161722 -1.1669027 -5.0774503 6.9697413 -0.35933417 0.3949535 4.1526566 5.7761106 -4.2104135 1.6231532 -8.963242 -4.9227476 0.9062634 -0.29721528 -5.4637184 5.800552 6.3054976 8.782301 12.352981 -0.6625629 2.43016 0.87425387 7.2132354 -17.151125 9.282735 9.683823 -3.3540452 8.099894 8.431544 -5.16254 -5.412056 4.907666 8.789401 -3.8200462 3.5271804 0.81874895 11.274024 4.8488503 -1.9470009 0.36856133 2.984939 5.4986143 9.040802 -12.29945 -4.351754 9.293625 -6.68451 -1.6792467 -1.4064342 -0.81065124 -8.427489 2.3941035 -0.17003968 -0.93648064 1.2142172 8.327969 13.059024 -2.2011368 -11.969272 6.187713 -0.95960546 -5.29933 8.632548 -0.65870786 4.9002357 11.027768 -4.0173697 4.590591 -0.26665804 8.987331 -0.49027142 3.2641678 -2.699833 2.6850271 10.608347 3.5536153 -4.19137 -4.594872 1.9732738 2.588547 -6.9874315 -1.0764141 5.0394464 2.3245068 -4.375175 -2.2823777 2.750575 5.4371715 3.032925 10.846752 0.8004263 -1.4721961 2.575193 5.8131485 6.0221496 2.9588754 6.0546527 2.849233 0.27424374 1.3000994 1.3384372 1.693505 1.8709577 -5.189458 0.9886984 -4.832081 2.6264253 -1.845782 -2.4799428 1.8338314 5.967918 -8.379028 4.273254 -3.5076034 0.32492086 -6.6377997 4.8582134 -3.3369665 -2.0780773 7.251665 -5.2154264 4.084368 -12.917537 2.7118382 -7.3452215 -1.4808578 -3.2088625 4.9964547 2.813708 1.802536 0.78366 -3.4045973 1.9141138 -1.3277091 7.3792734 -4.096891 -6.067637 -7.965733 -2.8626668 -2.1621675 0.2736528 -3.687324 0.8097363 5.405288 -1.2487255 0.18584505 -3.8126574 7.546445 7.460468 1.8888348 -0.99596167 2.3124716 3.290293 -3.0114696 8.660372 -3.583237 -9.350275 -6.410892 3.376708 -6.189907 -2.604598 -3.7122588 1.6094892 2.6526442 7.328485 -3.1904085 8.466713 -1.2460853 -5.07156 -2.0341828 2.4675026 1.772 -0.13631546 10.482059 0.37012383 1.4750859 5.469881 -3.6781592 -7.211247 4.681481 -4.2485843 1.0739043 6.685317 4.5099277 0.3908755 -3.0333002 7.7624817 6.73657 6.3918657 2.4408696 4.726686 0.14084983 2.5634449 -2.660223 1.4958385 1.8433578 3.3402052 3.6613615	Eoxin A4(1-) is a polyunsaturated fatty acid anion that is the conjugate base of eoxin A4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an EpETE(1-), a long-chain fatty acid anion and a leukotriene anion. It is a conjugate base of an eoxin A4.
156418	-3.3574967 7.132327 -1.9967312 -3.2105625 3.0737345 -6.3492126 -11.355627 2.4832695 -8.448089 5.056758 7.9802046 -6.538847 0.08258236 9.024978 1.9786887 -0.81504995 4.86162 -0.28389928 -11.552111 5.60694 -11.615541 -0.41572446 2.4240894 -9.532672 -1.6909702 0.6592478 0.15084016 8.749856 -1.2359744 -4.0319376 -3.5493994 -0.61820155 3.7489586 5.0796776 -1.9876133 5.2882786 8.175439 3.08068 -2.8170075 1.3037722 -5.060522 -0.25736287 1.9395987 -5.178326 -6.4513245 -4.6001706 10.067572 -5.291017 -0.37241662 2.6690176 7.391302 4.6751475 4.8442745 0.56632173 -3.608912 -0.3890229 -0.4902847 -7.1057506 -6.162011 -1.7586327 0.69878656 0.08975057 1.8586233 2.5037415 0.49696797 2.5330899 0.12602612 0.99644244 0.64628553 2.347085 -2.8279195 6.3414626 -1.9964526 2.5097082 -3.301856 -2.389679 -1.4145008 6.0240846 8.774691 5.8822923 5.146338 -2.4586012 0.65847224 -0.34142694 -0.37592995 -4.05034 3.2611043 -1.8051946 11.873217 -0.49986115 -4.744799 -11.001013 0.78841895 1.2709317 1.6067939 2.7477136 0.5580064 0.3954263 -8.037166 3.7379146 -1.412245 -2.150619 -2.1069834 -2.7861142 0.262646 3.218231 0.7777838 -1.6213868 2.8553789 3.858813 -5.6472473 -5.9156613 -5.5649834 -3.3229096 4.698808 -6.387118 1.1511126 2.5552988 -0.32784244 6.516326 3.9713976 -3.4540663 -8.027675 -1.7739915 7.13168 -9.020822 6.8721724 9.974625 1.7121357 3.4470077 9.121811 -2.5182457 -10.956985 3.8001082 7.142899 4.594146 -4.7453637 -7.192396 1.0839548 3.2878914 -3.8506637 1.4867219 2.8454552 7.9352527 12.408233 -12.995568 -3.3082078 3.9005156 -9.794987 4.372124 9.605638 -9.625224 -11.317949 5.8392878 -4.1864023 -1.3899181 4.645697 3.045374 1.4539878 -8.475745 0.6681144 -1.736741 -5.2337427 -4.786596 3.6753366 -2.634354 11.995186 2.5803149 -3.115324 -4.9066777 -3.5183008 -1.2247931 9.126798 -0.4973843 7.531772 -8.55078 8.990185 0.08168776 -11.078018 -2.6126237 14.144716 0.21281984 -5.040057 -2.1586752 9.541956 2.5120814 -9.387529 3.733844 0.04742994 3.6002686 13.417696 0.47747985 -1.9202793 -7.543068 -5.030683 -2.9832637 3.62234 0.27773404 -2.302162 1.237734 2.4974835 -9.376119 2.6738946 2.9212956 -0.5008549 1.7902123 -1.3245505 -3.291218 8.596665 3.9763896 -2.9517543 8.888243 2.294459 3.1278484 6.923216 3.5925472 -6.077774 5.5607147 -3.944469 -4.1018534 5.5215783 -10.751261 -8.659995 -7.203415 -10.751228 0.6109335 5.8962903 -1.022989 1.9446034 -2.1819186 3.5627694 15.007187 1.9849069 -3.8272142 -1.6345674 2.0954688 -2.4193025 3.4880133 3.786345 -0.49233824 0.8841328 -3.956578 -2.2214074 3.6594555 0.014489993 -1.9248668 5.7855086 1.4081178 -8.860187 3.8430512 3.8221443 10.462411 9.278271 -1.6524079 -9.764116 -0.3477028 5.4404173 -6.935278 1.1642822 -6.9462485 -1.802712 -0.4121619 -7.051865 3.4637866 -7.1736903 -2.479838 -0.53791976 -0.24324448 2.764179 4.9812894 3.443476 -3.0275168 3.3046904 8.291534 17.246098 -6.101523 3.670916 5.6359606 -0.58004934 -2.3942475 -11.00264 -8.230317 -9.697885 8.640386 6.870008 -1.6249932 3.2863426 -4.204315 4.108412 0.8978604 5.106994 4.288023 8.616933 -4.81514 3.1607196 -7.706584 0.5755627 4.9482346 2.0117724 5.3817196	Cinacalcet hydrochloride is a hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride. It has a role as a calcimimetic and a P450 inhibitor. It derives from a cinacalcet.
24726	0.67800343 1.8865843 -0.57220364 -0.53471935 -0.66692245 -0.12504938 -2.091969 -0.6081385 -1.9899542 0.43016046 3.2394426 -0.2786224 0.9142283 -0.43330234 0.25970954 0.20493324 0.89815354 0.6315119 -3.1102622 1.3842052 -0.87097204 -0.732032 0.007255938 -1.2587916 -1.6524062 0.6923657 -0.5147137 2.3879015 0.54117227 -1.4019878 -1.1547066 -1.3163191 0.8161705 1.7470229 2.0812109 1.7068634 0.73179364 0.9312925 1.0939659 0.2949304 -0.5397547 -2.142289 0.1833738 -1.1673645 -0.76943755 0.19262896 0.6146057 -1.7667315 -1.1530533 -0.3348847 1.1386958 0.81886876 1.8191158 0.94006747 1.1678959 1.2625834 -1.6056405 -0.2712581 -0.657177 -0.42067933 0.01848098 -0.38492978 0.39849713 2.5145662 -0.019535542 1.0338119 0.9417104 0.31345424 0.60962653 -1.0480038 0.7713958 1.8105148 -0.48030764 -0.42434478 -0.5378741 0.711275 0.23795213 1.5358384 1.5938123 1.282016 -0.04629209 0.12881689 0.8718839 1.2528774 0.1728659 -1.3287988 -0.5261822 0.5018249 2.5757222 -0.5445172 0.5232085 -0.06285216 1.0393339 0.10322377 -1.400697 0.90800846 -1.0934435 0.2865197 -0.59341294 0.43852666 2.1601639 -0.16926733 -1.2693967 -1.0243272 -0.6560079 0.7061821 0.08957727 0.23764044 0.16658767 1.8029866 -0.4304535 -1.2580549 -1.5277607 -1.2968307 -1.0309658 0.62349206 -0.912889 1.4267609 -0.28230515 0.7575714 1.4948647 -1.7497768 0.3590687 -0.026674131 0.941904 -2.4566088 1.3285404 1.3689454 -0.2325784 1.2251449 1.7191119 -2.3871093 -1.8613844 2.1162736 1.3608454 0.22135572 1.056403 -0.46558666 1.8024087 -0.28737503 0.794227 0.6588721 0.48722523 -0.17746794 0.7462799 -3.3186343 -1.3260194 2.1691256 -0.93635535 -0.72096467 -0.46953136 -0.43796518 -0.7959385 0.013785325 0.4042021 0.3132843 0.84809077 0.33414042 -0.049057923 -0.35693172 -0.8732173 0.63043606 -0.60921776 -0.53803205 0.60702384 -0.8040775 2.2505462 1.9200724 -1.4148005 0.7506768 -0.90464324 0.60878974 0.48019448 -0.1660248 0.5855267 -0.92920303 1.4790047 -1.4008639 -0.7357846 -0.56144184 0.60057074 0.75876826 -1.2215039 -0.7074497 1.1318133 0.9679264 -2.1082397 0.6188276 -0.056331277 0.38709682 1.4674386 1.9752898 0.39414594 -0.5850445 0.35508728 0.7135861 2.047357 -0.9065139 0.5209843 0.18161552 0.5064846 -0.637753 1.0434773 -0.03987027 0.7303868 -0.7133361 -0.29209235 -0.80148417 0.32714128 -0.6635069 -1.5469494 1.57496 2.3983848 -1.620473 2.1418314 -1.1708676 -0.42824587 -1.1897308 0.18493646 0.961972 0.9288182 -0.10026422 -0.83524954 0.28425398 -1.6438417 0.731201 -0.53693485 -2.4885364 0.42181563 0.16862959 1.7102143 0.7803965 0.88298845 -0.061638452 0.53195643 0.17069152 1.2239977 -0.29558623 -1.4622246 0.58773595 -0.6445986 -0.8747148 0.22891824 0.9215519 -1.4925392 -0.13149267 0.5404131 0.51989764 -1.9719263 0.7092703 0.6445845 0.41431186 0.6473471 -0.05961615 -0.13422675 -1.4407085 1.6085584 0.5399981 -0.56038666 -0.9360131 0.76208395 0.4779808 -0.24397415 -0.40800506 -0.25342846 -0.62511194 1.1494836 -0.71067405 1.3126932 -0.07722682 -0.90038 -0.78847104 0.63689584 0.79945725 0.9308558 -0.26103893 0.07737528 1.195181 -0.29452604 -0.92599994 -2.0928822 -0.025338808 -1.1648085 1.0118148 0.6041914 1.7122221 0.13417852 -0.61932313 0.12126103 0.7514937 0.5561982 1.0442138 -0.34846354 -1.1292636 1.8900732 1.3828024 0.80572534 2.0284553 -0.13697764 -0.13322173	(E)-1,3-dichloropropene is a 1,3-dichloropropene with a (E)-configuration. It has a role as a fumigant. It is a 1,3-dichloropropene and a chloroalkene. It derives from a hydride of a propene.
11966176	4.711339 22.545824 2.2077253 -5.7559 7.963019 -26.581465 -6.034365 15.167366 5.3389783 12.593908 14.693807 -13.59975 -1.86773 12.063569 6.7059155 -7.8805523 9.369834 -1.6669375 -34.710106 17.026363 -20.857931 -16.862556 -18.335066 -16.425104 -15.364555 4.3681817 4.0789943 16.721645 -5.5550528 -13.836635 -1.0759063 1.2729634 5.3682966 16.063402 16.959461 8.441533 7.823137 16.709929 0.29815108 1.5821548 -13.805163 3.9922378 -3.6867998 -8.859765 -18.656796 -1.1615845 10.077493 -1.9015743 -2.336198 9.354271 21.339214 -0.17759363 11.469254 10.87382 15.216004 -4.2902284 1.7569422 -3.8418453 -10.342489 -12.604839 4.908485 -9.124663 11.025739 14.277186 -6.7366433 0.5671919 5.095236 2.4969113 4.1700706 6.239611 -0.08685067 9.577792 -20.093193 8.607005 -1.0984544 1.948404 -17.995604 10.038351 8.349604 8.365406 -5.50747 -10.459959 -0.4632367 7.5591965 0.7237971 -4.0707564 11.903187 5.303396 17.074497 -9.83247 -6.2172437 -6.6265106 6.4593863 4.78277 -5.7728715 -0.052257515 14.514565 -3.5811205 1.608615 2.3358698 8.271428 6.761529 -12.170464 -2.8033128 2.1648443 -2.2646022 1.4337547 -1.22608 6.699411 20.364807 -17.30969 -6.375288 -11.05076 -3.2309237 15.277948 -5.4717665 -1.5104733 2.452186 11.863197 13.541497 15.705645 -3.1512754 -26.721373 -1.0332417 12.819124 -20.295282 29.069304 14.833138 -3.6612668 19.133171 13.817777 2.4264917 -20.756638 20.177471 28.590895 2.7470536 5.813545 -2.8522606 23.945406 18.408817 -0.8656926 -5.5523767 4.5343595 17.403952 29.4517 -23.100918 -7.089804 24.847033 -24.613535 5.0381236 19.369967 -2.690336 -25.788237 5.0655684 -8.024655 4.8055515 21.150038 18.737566 20.959238 -15.404815 -12.277676 -0.67922074 -22.912851 -8.74177 8.376064 -12.91292 33.90365 10.395951 -16.120646 -4.782659 5.241693 8.000498 16.58269 -7.118425 4.8385425 -8.204726 23.934029 7.7907844 -2.4570894 -1.4682988 5.8993487 -2.8901598 -7.7254133 -2.597682 16.766243 1.5208067 -4.8234277 -3.8725553 1.5755703 -2.9699814 18.439928 7.6831875 3.411199 -6.9602423 -7.1618643 5.6608224 3.6340365 -4.986677 -4.620476 -2.0857286 -6.285755 -13.368419 11.631503 16.248863 1.9415761 5.0628467 2.4962199 -4.7250476 14.790362 14.605805 3.9891505 8.147713 0.39704314 6.5627913 4.6592183 13.120645 -6.996346 9.8730135 9.559537 -2.5874224 -1.7041516 -12.825866 -10.247091 6.060451 -16.897615 -10.370628 -2.7033894 1.6181198 3.8658392 -4.4655204 0.7762459 16.887821 -5.7032223 -5.0939016 -2.3447328 2.7339761 14.184498 -2.7360485 -1.7729672 -5.2597947 6.3389883 -1.3300966 -3.8067498 -2.6777859 10.786787 -4.417286 3.2463026 -7.852273 -5.661748 -1.1675833 14.184907 10.847494 7.67149 -0.9547001 -5.8521566 8.565712 4.83201 -21.98006 -2.4934733 -4.4699464 -5.4880295 -8.791664 -6.5929904 -0.19046319 2.0697742 -5.8158 7.6677337 3.980573 7.6606736 -4.3263307 2.9782467 6.2996483 13.601683 0.40233105 26.257526 1.7600579 -1.7518115 -11.050516 -1.5212309 2.336332 -0.24781826 -8.892208 -9.521726 3.946641 11.559 -11.714011 1.360039 -7.102417 8.996637 -6.715971 13.98044 -4.6690063 16.902714 -6.6221695 2.8123417 -18.47487 -2.0269566 9.2658 6.2782035 8.385603	2-fluorobenzoyl-CoA is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-fluorobenzoic acid. It derives from a benzoyl-CoA and a 2-fluorobenzoic acid.
25245156	2.1055176 2.57332 1.6461498 -3.0499036 -3.5047648 -4.9023275 -0.9390429 1.7002009 -2.630309 2.9750907 4.247222 -1.8093781 1.9806038 -2.029534 -0.794302 -3.139006 0.83404857 0.31407893 -2.9425695 2.0735545 -2.598305 -3.9611356 -1.696447 -4.5204167 -2.2789912 1.7127831 3.1471026 4.328041 -1.9685855 -3.8987253 -3.2684898 -3.9955091 0.14468978 2.460922 3.3844697 2.7099633 0.549855 3.136819 0.9556557 6.130691 -1.5278249 -0.90694195 0.8663429 0.019594189 -2.3326027 2.137137 0.29304266 -0.8178718 -3.0382116 -0.40391213 5.3561606 0.9395257 1.9787335 3.4892197 2.3843498 0.3544768 0.41140535 -0.7185566 -0.52788556 -0.38190955 1.2861867 -1.3126104 -0.7930133 1.5778759 -1.6903806 1.9238051 2.204774 0.6550784 2.3682418 -2.3738153 3.3594632 2.4656756 -3.8436084 -1.744857 -2.9741864 -1.5803891 -3.6416788 -0.0011277348 0.7707725 1.7828639 -2.1788454 -3.9963455 -0.7102028 1.6756954 2.0354342 -1.5080367 -2.997238 2.1910074 0.17049791 -0.0054740086 -0.5391072 1.572009 0.6050731 2.3003964 -2.4780407 0.6013007 1.3422433 -1.7167993 -2.5628664 -0.66302586 2.58928 -1.5431318 -2.339447 -2.4002342 -2.7394435 -0.39322686 -1.338522 -2.0791256 0.98801965 2.1903205 -0.70830387 -0.7416079 -4.0483704 -0.77596503 1.3257539 0.57885635 0.2738196 1.3422157 1.6321754 2.1754148 3.4924526 -2.5226743 0.14033014 -1.9636848 1.1251572 -3.718199 3.702832 4.239694 -0.87726283 1.3751595 2.6722023 -1.8545448 -3.6871915 1.6540976 2.2282877 0.727933 1.200814 -1.4319382 6.1033545 1.1873912 0.9807285 -0.12036915 -0.23174301 3.6474822 4.111089 -5.5877066 -0.70034707 2.9626157 0.84218466 -0.152811 -0.52824795 -0.023680381 -3.223435 -1.5738987 1.2114353 0.23545502 2.291791 1.3678783 3.026943 -0.96890223 -5.6639957 2.5544457 0.5480451 -2.4386766 1.3721757 -3.8680665 2.7445686 3.2541442 -3.3653033 1.0803399 -0.74104536 2.541298 1.2852814 1.3088235 0.729924 -0.2200477 3.468939 2.7511024 0.55922794 -2.6732817 3.3075845 -0.67445266 -3.5988486 0.6887707 0.5790177 -0.81340706 -4.2635922 1.2244747 0.4032175 1.9747806 3.8729568 4.1295147 1.8228766 -0.25279912 -2.3244061 2.2318194 4.2633953 1.0337168 0.8901683 -0.8454209 -3.7699964 -0.5390588 1.2296922 3.0787764 -0.7949014 -1.7764468 2.5955012 -0.34966934 2.7118185 1.1544645 -0.5123746 0.53415835 1.6879526 -1.5634885 3.9827447 -1.6653155 -2.820673 -3.7640243 1.8584187 0.90414786 0.5322077 3.35139 -3.6927629 2.3900635 -4.7115707 1.1099777 0.13509303 0.9766584 -2.696613 0.6508553 0.9115242 1.9727552 -1.9107587 -1.6662518 1.4037585 -0.7559233 2.5976236 -2.689597 -2.0147753 -0.99807084 1.6490074 -0.15634412 -1.5052627 -1.2793761 1.2899323 -1.6547524 -0.49908105 2.216154 -2.223897 1.0046792 4.1363187 1.7585571 -1.5173221 1.0710948 -0.48228467 -0.65373474 3.930602 -1.2537698 -0.08673402 -2.9851391 1.8906659 -3.5879145 -0.39499065 -1.7774104 -1.4168253 1.6338837 1.7972071 0.3042927 2.5917325 -2.3293188 -1.7371068 1.3273175 3.8718464 4.420317 0.12074275 1.0453469 1.2493842 0.07045779 -1.6343743 -1.016453 -3.3563628 2.3005404 -0.8880967 -1.4002339 1.2604748 0.6371735 0.9915041 -0.33500475 1.0427803 0.8471544 5.577899 0.51251143 1.0904933 -1.2670982 0.08817823 -1.7534891 0.10992035 0.3229522 3.5827484 1.5997938	2-oxohex-3-enedioate is the oxo dicarboxylate dianion that is hex-3-enedioate oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified. It is a conjugate base of a 2-oxohex-3-enedioic acid.
44159515	-3.0390422 6.784195 -0.45311216 0.036175698 -0.1981491 -12.509442 -1.9423604 0.8176738 4.182495 2.0479934 0.70586544 -6.9986396 -4.1679206 6.820021 3.063782 -1.4529107 4.0418534 -1.9735255 -15.634311 6.9924555 -4.1910872 -7.495918 -4.181611 -7.1348333 -4.4546595 1.9874661 0.53955394 6.091844 -0.6575573 -4.9161177 0.06986308 -2.0397017 4.4147997 7.2558312 7.932572 3.128299 -2.4626873 5.931814 0.86642605 1.4666612 -6.4207883 2.4649365 -1.0444815 -2.4335082 -2.7533326 -2.0079248 1.8574042 2.7799072 -0.08514069 10.390631 5.669945 -1.17749 5.575228 2.9851565 5.157288 0.023525938 -2.4720254 1.1976223 -3.1070497 -1.4226048 0.4407163 -3.033482 -1.0820773 4.100579 -3.5356457 -0.6422926 2.2801156 5.182288 -1.0793344 -3.2428918 0.90422714 4.530745 -4.898416 1.390094 0.89224255 -5.5747676 -10.0393305 9.84346 3.5194132 5.526933 -1.288884 -7.4462233 -1.4372165 3.705455 2.2290409 -1.918965 3.66552 0.28775048 6.8642964 -4.3172307 -1.45686 -2.5848706 0.11483215 1.8392649 -0.82389385 -0.6307252 3.579696 1.4266498 -2.8160882 -2.425842 2.5546947 -3.5496109 -10.371765 -1.8627673 7.6016283 2.260076 0.21538617 -1.7198265 1.2776034 4.1047177 -3.9569209 0.05464986 -1.7948333 -3.1993842 9.859751 -5.8744097 0.28326738 1.8723543 5.207099 6.719059 6.032896 0.87538683 -10.461422 -3.5510383 6.864933 -12.720828 11.043112 5.633469 -5.849233 5.234807 2.571809 0.22787067 -8.567503 7.248346 14.708469 4.5437875 3.2838166 -2.7912128 9.28253 9.931493 -5.2553897 -1.5463417 1.729304 5.1878676 15.469155 -5.3422236 -5.474166 8.657674 -7.784638 2.3889322 8.525687 -0.3813611 -13.3350315 1.6186229 -1.657372 2.9573402 12.941194 4.679429 9.963972 -6.931378 -10.01503 1.4290129 -7.19121 -1.8159506 5.4516973 -3.059405 18.498755 6.1166506 -7.0280037 -2.6355205 1.8407458 4.726993 7.922513 -2.8209586 0.47099632 -1.0284584 7.5632105 7.3909845 -3.3438108 1.2858628 -2.1677651 -0.84512967 -8.352195 -2.0737524 3.982899 -3.7766144 -2.1265976 -1.3061552 2.0460079 -0.30025122 7.441605 2.8882384 1.7218683 1.806248 -3.8448524 4.3070498 4.30212 0.3607828 0.85681283 0.10060211 -0.48693642 -5.1689324 4.0430365 9.318659 2.2671893 -0.10948686 -1.0165269 -1.6068871 2.5643506 5.1208267 1.6697267 3.1660292 -1.5235486 -2.8395371 2.8545396 3.1383252 -2.5275524 0.11203009 2.2791257 -4.659998 1.4794358 -5.996632 -3.7200997 3.5622604 -7.1427007 -6.0674434 -0.93524563 0.06563927 1.614876 -0.9141755 1.7126555 5.141813 1.5705092 -0.52956903 -2.7504308 0.13333848 6.2037334 0.04218428 -5.5191193 -3.20773 -1.2528507 -4.978766 -3.7461252 0.7423632 3.4561396 -2.186482 2.5529323 -2.3697476 -2.8691356 0.16526547 6.225387 5.012755 -3.8270059 2.3780282 1.1044234 4.6209292 3.5329638 -9.95531 -3.2700088 -2.2134442 -4.1315947 -6.352172 -2.55859 1.7053623 -3.9682078 -2.3498929 2.811219 1.431425 4.893162 0.96696323 1.4691591 -0.6067161 1.2407211 5.634306 10.561628 4.869514 1.1570451 -0.5524599 1.8743124 0.07044828 -5.23719 -5.383531 -1.199616 2.2505176 7.6510844 -6.1963615 -1.5877235 -1.7603875 9.879427 0.630462 2.4320445 -2.8658903 12.993085 -2.0272877 3.246594 -8.257883 1.7814244 -3.3000925 4.496707 5.39283	7-hydroxy-2-oxindole-3-acetic acid beta-D-glucoside is a member of the class of oxindoles that is 7-hydroxy-2-oxindole-3-acetic acid in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as an Arabidopsis thaliana metabolite. It is a beta-D-glucoside, a member of oxindoles and a monosaccharide derivative. It derives from a 2-oxindole-3-acetic acid.
24817	-0.031156372 1.3941448 -1.2533554 0.2306548 -0.8298413 0.9468672 -1.7820951 -0.993947 -0.89595485 -1.0365072 2.2963166 0.11817981 0.23759134 -0.55657077 0.2974438 0.6981215 0.3923574 -0.38260508 -3.266255 2.2536283 -1.9643089 -0.77268106 -0.002737008 -0.32043356 -1.3907118 0.36440295 -1.40945 1.4691561 1.7526982 -1.3924406 -1.6963553 -1.2153337 2.4373584 2.6840746 0.81971884 1.2920417 1.1315144 0.18687654 1.6536863 -0.38847107 -1.4087942 -1.908663 0.96086067 -1.4933592 -0.36087817 -0.48318687 1.1759095 -2.8236897 -1.3529633 -0.36221015 0.80822 0.11265515 2.128326 0.44311813 1.798512 3.025994 -1.8983203 -0.6745148 -1.5220351 0.09092236 0.6117806 0.38379574 0.65362495 2.0816274 -0.9193394 1.0382906 0.9556873 1.0328007 -0.43145838 0.5944002 0.32869565 2.857516 -0.3329351 -1.1606302 -0.5747524 0.5303254 1.1211994 1.008886 1.8079561 1.7379792 0.64079493 -0.42670298 0.6076622 0.46942666 -0.08451186 -1.9450431 -0.15487528 0.62965095 2.48011 0.3249767 0.5278611 -1.0560997 0.05136836 0.7620115 -1.1650879 2.1238396 -0.76260763 0.14712524 -1.4368923 0.056633484 2.6090765 -0.286473 -1.4320292 -0.93739355 0.29527783 0.17345367 0.57990193 0.87585795 -0.3725622 1.616296 -0.43050796 -1.2098999 -0.0126748495 -1.1706556 -0.78799796 0.37038493 -0.006676808 0.4958067 -1.0100372 0.014645398 0.31141084 -2.5623863 -0.86598057 -0.10810282 -0.4790869 -0.23002017 0.74535996 0.08879167 0.3155378 0.26918343 0.95913494 -2.085431 -2.5914242 2.9766722 1.7030708 0.83624315 1.1976341 -0.65923756 1.4171243 -0.6128766 1.4213718 0.9973653 0.23695299 -0.47133684 0.78848195 -2.3768675 -1.8131988 1.9946911 -0.2824533 -0.70382744 -0.21853204 -0.3077197 -0.09743998 -0.20775428 0.928606 0.43710858 2.3420577 -0.493051 -2.4323225 -0.2522438 0.45655444 -0.44278768 -1.4080108 0.5306987 -0.4684097 -1.9321465 3.6858091 1.2979758 -1.6852648 0.23849562 -1.4496613 -0.08188641 0.91131413 -1.0901418 1.3711985 -1.7553074 0.7875604 -2.0867715 -0.20628291 -0.30917305 0.63998735 0.8122166 -0.9733078 -1.0560396 0.6810395 1.6554668 -2.7000437 1.4993093 0.03454029 -0.49089512 2.346613 1.787458 0.10516115 -0.49515757 -0.63041925 -0.23332386 1.912369 -2.0215662 -0.12796922 -0.2798764 0.8241561 -1.6007344 1.8762743 0.2743596 0.5722356 0.041645225 -0.861536 -0.6459718 0.11291176 -0.33243966 -2.2555203 2.0572486 2.0569835 -0.4441546 2.4187694 -0.4304817 -1.231097 0.22752887 -0.7882212 2.0941463 2.419505 -2.61523 -0.37041196 -0.1704422 -0.08632475 -0.15956208 0.27226835 -3.8997464 1.9157957 -0.15176167 2.01575 1.4488455 1.5321851 0.7831316 0.77481896 0.38637167 0.66676354 0.72173107 -1.2526877 1.8944324 -0.24036518 -2.141422 -0.19693074 1.917944 -2.4369552 -0.9995067 1.8263116 0.17089492 -2.8407395 -1.5872989 -0.58255184 0.55134565 1.8972079 -0.11299128 -0.8344208 -0.8795083 0.82583815 0.72873867 0.8128235 -0.6859774 -0.14448439 1.3998182 0.41343996 0.588229 -0.9581959 -1.7511795 0.26303554 -0.21652693 0.91519755 0.57728815 -0.21424177 -1.1024716 0.63473827 1.9045606 2.6302507 -2.7673585 0.6162643 1.5102005 -1.0737842 -0.7740154 -2.0370204 -1.4986674 -1.1997443 1.3126543 0.4428209 0.5130573 -0.47690696 -0.092306346 -0.53397584 -0.3331489 0.8696442 0.93791234 -0.6987885 -2.1525102 2.2823596 1.3493083 0.645421 2.8100395 0.26473564 -0.64197695	Zirconium tetrachloride is a zirconium coordination entity comprising four chlorine atoms bound to a central zirconium atom. It has a role as a catalyst. It is a zirconium coordination entity and an inorganic chloride.
188287	-1.5073206 1.503083 0.19121297 -2.222264 0.82684666 -3.583125 -2.1356235 1.3446118 -1.1976414 1.2804655 2.6961567 -3.2811818 1.0575494 4.8426194 3.2169213 -0.2693466 2.1948783 0.3666616 -5.7288465 2.3707774 -1.8565599 -3.3882709 -0.031989694 -3.9355025 1.0099537 0.022082567 0.22850697 3.7848225 -1.492806 -0.7167774 -0.09721927 -1.1460588 1.8565722 1.5596498 0.4916305 1.9600298 0.4530344 1.4999104 -0.3023439 -0.58380437 -1.7086511 -0.051163703 1.0826758 -2.6364596 -0.29619882 -0.6671466 3.4853013 -0.4278162 0.3818229 4.408734 2.599981 0.14374189 1.407476 1.1725023 -1.1135429 0.7042052 -2.9694278 -1.5651889 -1.5664387 -0.7174153 -2.136584 -1.3662648 0.17748833 0.43276802 -0.088317245 -0.48515716 -0.24109991 0.18963507 -1.7219082 1.9235926 1.3083808 0.74931526 0.20920087 0.5009933 -1.0879284 -2.0356433 -2.4395115 4.329774 2.9964535 2.2385125 0.9390075 -1.7646736 -0.14722458 -1.0589913 0.24647762 -0.5262086 1.1694766 -1.0440022 4.7478046 -1.3823987 -0.06004255 -2.5734105 -0.09774066 -0.1781932 1.0642782 0.48714662 0.30366087 1.3113071 -3.67979 0.09328451 0.4572257 -2.4723725 -4.1280236 -1.3076781 2.4179533 0.6033974 -0.2718432 -1.0792578 1.4925429 -0.9500355 -1.8099208 -1.5315689 -0.7644386 -1.3455703 3.5492063 -2.7565148 1.5192058 -0.6444996 0.46883103 3.554025 1.2813226 0.5897984 -3.2391462 -0.84216833 3.1241813 -2.8368154 1.3634452 2.8223193 -0.9176507 1.3601644 1.6429491 0.86577183 -3.8611057 -0.58824015 4.700366 2.973707 -0.49340346 -1.6911137 3.5529935 3.073195 -2.2972426 0.119758196 -0.23424989 2.163903 5.132218 -4.3405294 -1.130908 0.74232596 -3.882323 1.3986739 4.3915277 -1.7639095 -6.601214 1.2462928 -1.7913805 1.5937313 3.7409885 1.10548 0.5426414 -3.4331613 -1.5438372 -0.1787331 -0.9033572 -2.0898829 3.3258176 -1.1080724 5.780573 1.5664133 -0.931055 -1.7694782 -0.03019623 1.0919625 3.4098816 -1.2457862 0.755726 -1.1282995 2.4216266 0.8032517 -2.476439 0.9679752 2.4831 -1.2149225 -4.3210883 -1.0750939 2.2198424 -1.1934525 -1.9224459 0.7461972 -0.7725664 1.1591293 2.9909997 0.28810626 -0.13561456 0.36575067 -3.4214783 0.2146036 1.6463598 -1.0693535 -0.7859015 -0.92014307 0.95454973 -4.5619926 1.8259023 1.7102361 -0.42373264 -0.88852346 -0.3149911 -0.7851107 3.040225 1.7438843 -0.18696128 3.2577121 0.158553 -0.74569607 1.31048 -0.049698353 -1.5828587 2.016265 0.7331739 -2.4835458 0.6941548 -3.026691 -2.6346078 0.32269704 -3.2764337 -0.79057723 2.326649 -0.39673615 0.2577491 -2.3682275 1.4805967 3.4005272 0.75775576 -0.9101774 -1.8785539 -0.20869021 -1.1066456 0.6525918 0.15065354 -1.1945117 0.05525782 -2.1728497 -1.5250919 -0.13853244 1.6110313 -0.7773442 0.59910476 -0.22543028 -0.6453229 1.6774019 0.7429776 3.0497398 0.46517685 0.6014245 -1.3088914 -1.3934553 1.0857377 -3.3362584 -0.4481776 -2.3848262 -0.8546716 -2.835576 -2.4413867 1.6300745 -3.1515112 -0.85626847 0.49589372 0.8090173 0.42444885 1.7620779 1.1045655 -0.3152987 -0.508617 4.5149884 4.288445 -0.58735573 1.7329276 2.078054 1.1267433 -0.043627515 -3.1613784 -3.13773 -2.2049048 2.2097483 3.0113554 -2.8233914 1.6706523 0.04091265 3.4372082 1.1438428 0.6201531 0.63948 3.3540757 -0.28906375 0.80282265 -2.4034548 1.8266021 -1.3477677 1.7617766 1.9410514	Gentisyl alcohol is an aromatic primary alcohol that is benzyl alcohol substituted by hydroxy groups at positions 2 and 5. It has a role as an antioxidant, an antineoplastic agent, an apoptosis inhibitor and a fungal metabolite. It is an aromatic primary alcohol and a member of phenols. It derives from a benzyl alcohol and a hydroquinone.
72715789	-1.970075 11.014052 -4.1642127 1.4628634 -2.175159 -21.085188 -4.484162 0.24850285 10.408242 12.76851 3.039689 -7.800347 -11.435153 22.68232 8.376659 -1.5353974 13.207813 -6.826585 -37.61521 14.740006 -10.100749 -25.872007 -15.390873 -2.518889 -11.485559 7.0673275 -1.4279915 16.417078 3.5951772 -14.38667 4.5041285 -6.153666 -0.4043081 14.550707 28.709002 0.67426765 -6.0937505 17.214016 -5.8632107 -4.370529 -14.378536 5.2563415 4.411788 -5.5583415 -4.825552 -6.0877414 1.5710127 3.2904828 1.8518723 27.274036 12.633808 -9.474596 18.586746 -1.2538041 17.518837 3.025707 -8.225741 7.6894827 -7.8519635 0.13233735 6.2813225 -7.951376 -2.49924 15.1901655 -6.3669653 -2.8523278 6.2835865 11.077831 2.0246923 -13.554223 -1.8507489 4.7171025 -16.57139 4.380785 4.850577 -9.31042 -20.522121 19.073973 3.7087831 9.8567915 -12.315118 -6.879066 1.1011431 8.816539 5.473188 -6.0771184 12.573609 -5.3643456 14.423753 -11.411468 -2.1197608 3.8588822 2.4534383 -0.4381106 -6.182483 0.52915347 5.426185 6.347057 4.233729 -9.467251 9.52903 -9.56624 -17.830084 0.72693527 15.346651 8.851762 -1.250792 -7.264204 -2.5142593 8.28207 -14.38274 2.3636172 -0.9468884 -5.4970713 21.177351 -10.754445 0.43133444 6.4874253 13.886184 10.256543 13.655866 4.6911607 -13.243131 -4.5622106 12.833499 -33.392197 26.594563 9.168593 -17.085958 15.552402 8.026137 2.6894765 -20.755981 18.171314 30.064672 8.166744 12.859089 1.2102357 17.762012 23.046413 -8.978449 -2.3074358 -0.6650747 5.148288 22.49922 -4.470065 -8.827055 19.908964 -20.277872 1.6752754 10.269879 0.79579693 -23.12556 4.295506 -3.1110291 1.0123663 24.213814 9.548477 22.726295 -12.049793 -23.632425 6.2527723 -12.182069 -2.889218 7.273717 -2.5916412 31.57119 15.549045 -18.334421 -1.892061 11.64855 20.632612 7.038754 1.8447593 -4.7773037 -3.0259836 12.145846 15.613463 -3.3428178 1.6425759 -10.954341 5.9270015 -15.668179 -3.4233468 2.894016 -11.041829 -3.6632419 -3.226005 5.431815 0.4886914 8.066732 10.05758 2.682092 8.603888 3.2891202 6.5100317 5.3875227 2.155231 3.6297162 7.8681345 1.2180663 -7.0572286 8.231025 18.236418 7.9593754 2.3409398 -2.9002874 -2.2730272 -0.39783484 7.4618363 3.3310473 -0.31677988 -3.514902 -11.4431925 -4.9469137 9.6738825 1.8132796 1.0872626 0.2950117 -10.528056 -2.0409226 -7.6841493 -2.4846816 10.629817 -8.180633 -14.145706 -13.975919 -0.25874254 4.388098 1.5782876 6.2641244 3.5472245 8.540238 -0.98566484 -4.056078 0.43500236 15.68987 -3.6511538 -15.740731 -13.240664 -7.9774575 -4.965582 -5.47407 -0.4832793 5.8619223 0.66432667 2.8398376 -4.107404 -3.3375187 -9.790733 10.189541 7.2498536 -8.09092 13.381838 10.584138 9.670163 8.108336 -17.934944 -8.429295 3.551183 -10.680217 -2.993709 -7.4985933 -5.483375 -4.6994133 -2.7956507 8.699882 -1.4991469 13.158901 2.2920496 -0.13803099 -6.329683 -0.6974876 1.2832654 16.620316 9.191278 0.3176366 -4.256089 7.8829565 0.8042437 -9.685911 -7.78536 0.5668247 8.186948 11.346651 -13.943514 -11.05454 -6.1585245 20.460491 8.821725 -1.8765544 -9.840762 27.452263 -4.5277405 0.67486155 -21.52763 2.4084065 -6.3789344 5.4520764 10.212991	Demethyllactenocin(1+) is an organic cation that is the conjugate acid of demethyllactenocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a demethyllactenocin.
25229594	2.481486 7.97837 -3.0519998 -3.1676927 7.419174 -8.042248 -11.061659 3.891844 -10.07794 6.1590595 11.379611 -9.325941 3.598436 17.434011 6.8390884 -7.1258445 2.5523832 3.1770327 -13.358999 5.3834414 -3.362798 -2.8977149 -2.1615362 -6.541745 -2.2012656 2.5590196 -1.6305898 11.069953 -3.0556102 -11.16636 -3.2759407 -3.6017513 1.8787485 1.5513811 4.0996313 6.486956 3.696031 6.5684667 -0.25566065 0.7336572 -2.9029214 -1.0670502 3.5144937 -1.9026666 -6.895542 2.8897715 10.631295 -6.60083 0.9795626 -6.535808 7.536792 -1.1424336 6.3220563 0.45322058 -4.001173 -4.059787 -5.509523 -5.264905 -4.6796193 -3.8958588 1.9285883 -0.85475886 -1.3524395 3.6055439 -0.89040846 5.4181867 -4.673606 -1.5312597 -3.2671442 -4.018955 1.8323057 1.077863 -3.2390795 -0.31178468 -0.5352383 -1.0262237 -9.196514 8.988258 7.8633165 10.98128 6.0426655 -2.0478172 0.9216119 5.3589163 -4.692469 1.1477962 1.2600431 -3.9126153 10.726883 -2.8028805 -3.5670042 -7.043446 5.3195386 -1.6250501 -1.4892658 4.34466 -0.93863237 1.2675712 -8.3248005 3.8809214 -2.2850125 -4.937042 -3.6934443 0.9682406 -3.374804 4.760664 2.1988785 -6.760883 5.704281 6.1708617 -4.668889 -2.823099 -12.447875 -9.536866 8.119989 1.944822 2.785234 4.6259837 0.64313686 11.481063 8.667181 -5.500406 -3.003825 3.2252197 10.939622 -20.188887 10.504276 10.000269 2.1638691 6.557674 7.2890043 -5.3145957 -9.331838 0.99047154 8.830333 5.081606 -0.99516404 -8.10299 3.4743385 6.4369526 -5.014852 6.2868333 7.057051 3.3772175 15.966185 -7.6764765 -3.6983318 6.024387 -8.037617 0.0784778 12.094556 -10.004529 -17.458668 2.8948011 -4.5520997 -1.6712388 -2.54174 2.4535184 9.159014 -8.933702 1.057689 5.9969406 -7.5091143 -5.068353 9.010585 -1.4612312 9.846066 9.555231 0.16210449 -0.14036608 3.1089616 5.2231703 7.118823 3.9955797 4.9874234 -0.74347806 10.908557 -1.6596954 -10.441812 -0.77550614 10.814846 1.0662304 -8.552199 -12.239889 6.507731 -0.7663025 -15.239994 5.022401 -5.607882 -0.2331139 17.699701 3.0959287 -0.47175997 -4.0159006 -2.0042827 -1.2183614 2.9738288 1.0658827 1.6239785 1.6213537 6.268166 -11.680216 0.5857915 -2.5192716 4.7821064 2.7114263 2.2247164 -9.47545 9.904897 -0.5699835 -2.2347586 9.843499 4.916381 2.5253692 4.714504 2.1332254 -0.08162623 2.8484619 -0.47201943 -5.521687 4.6106124 -6.132803 -8.195921 -7.783183 -9.435823 -1.429099 2.0485346 -5.9983926 5.4116096 -2.3379712 7.860072 10.676196 5.373499 -3.8918767 -0.46928033 -3.1499412 -3.2699847 -1.6086593 -3.7016172 -3.2882354 -2.3032856 -9.995228 -4.954703 -0.8253536 -1.6959465 2.769549 4.565813 1.6598663 -5.70155 5.544231 2.0488896 14.686111 7.3295016 -2.2217429 -3.4175837 -2.1163845 6.885984 -1.2553266 -4.883729 -14.498157 3.0241423 -6.071912 -10.743391 0.23115686 -3.4945116 0.7385564 0.7059578 1.1718192 3.7002985 5.691546 -0.37934673 -3.623192 5.094288 13.505501 7.5463524 -1.0656773 3.265721 9.96183 -0.46387488 -6.604731 -8.986337 -4.753951 -7.6192784 8.307502 3.696928 0.83871937 8.367825 -0.77743906 3.9155324 2.325774 4.7253923 6.3259096 6.9900584 -3.1811485 7.352525 -5.208481 -1.2052389 8.334946 4.2585816 3.3859353	To-Pro-3(2+) is a cationic C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion and a quinolinium ion.
8982	-2.0937836 3.642318 -4.93512 -3.0724006 -0.942683 -9.541296 -4.6412044 1.9876045 -3.097956 4.036158 5.7798076 -7.563603 -0.17319134 4.193798 1.9272833 -3.4453368 5.6439347 0.441801 -10.172242 5.797594 -3.8058743 -6.5648847 -1.5948632 -5.562873 -0.06464687 -0.61200243 0.040577073 6.670941 -3.5636983 -7.97346 -0.19206211 -2.1122053 2.5418375 7.5243206 3.0488362 6.0059505 -0.1409586 1.7971687 -1.6691986 2.8912055 -4.797878 5.6314225 4.374038 -3.1351798 -4.377682 -1.8427217 6.9853487 -2.533774 -1.6451294 2.4769685 7.7214084 0.43273982 5.1372395 4.3667026 -0.69775605 1.0408547 -2.766167 -2.7000825 -4.2913594 -1.7534995 2.9406588 -3.1323366 -0.26977295 6.2479568 -5.790904 2.6162772 2.7135234 2.5002074 -2.2065954 2.8761463 -1.3426875 3.0698698 -8.02884 -1.5430347 -2.6757133 -4.7233386 -7.1887536 5.956322 6.603622 9.6639595 -0.42163318 -5.6214113 -0.69713813 4.9960423 0.26645812 -1.3096609 2.1308136 0.24422348 9.972559 -2.6783693 -4.122701 -4.4770308 -1.6800288 5.679302 -1.5619086 4.8857317 2.5176706 0.7787346 -5.9721947 -0.83876294 0.3432765 -7.733912 -7.199632 -2.232974 4.597857 0.03361486 -1.6114476 -6.8543043 -2.010509 5.948105 -3.42864 -2.8657205 -7.562849 -3.3011103 6.686081 -4.6750383 5.763845 3.3161817 1.1714258 7.569759 2.2722416 -2.9863677 -4.95514 -0.76103073 10.562056 -9.555099 10.653965 6.4945874 0.03725049 4.6870036 6.8458266 1.9912945 -11.0226 7.6287456 10.912487 2.1898437 -0.8579761 -2.8952231 5.8277135 6.763612 -3.2945728 -1.4566879 -1.8635181 3.6733785 13.220624 -8.184415 -4.610509 7.3967133 -6.444497 0.68013805 8.013799 -4.719097 -11.310594 2.5974863 -0.4521358 -2.0816803 7.4294243 1.9760183 5.41297 -9.926961 -7.0012574 -1.7829841 -10.081375 -1.4732682 2.5998135 -4.738713 17.733612 8.207332 -7.831022 -6.2374215 0.59940267 1.8048388 9.660794 1.3017111 0.8765917 -5.551303 7.6092834 6.700122 -7.36863 -0.37575972 5.660331 -0.28196785 -6.883694 -2.1438894 3.3142207 -1.318466 -6.9381485 4.2397485 -0.82816774 0.21257785 11.224912 -1.2514083 2.4578226 -2.5357444 -2.8463109 -1.5621679 4.996166 0.6971468 -0.70473564 -0.34850913 -0.97788966 -9.682829 1.8070658 7.2629356 -0.9082161 1.6834621 4.2609324 -2.4148865 6.019655 3.610127 2.510827 3.7317388 2.5589778 2.0331373 6.6404743 4.5605044 -4.6274896 0.97956085 -0.17885178 -1.5811797 4.149478 -7.255132 -8.462653 -2.7811697 -10.962296 -1.4659444 4.1883726 -0.057888694 -2.355459 0.19857126 3.1359706 8.682255 -0.5618959 -3.1285708 -2.2698352 1.8573655 -0.3293168 -0.84802914 -0.5209657 -3.4569187 0.8982804 -3.592461 -3.272007 -0.1598615 -1.312406 -3.6492782 4.5015583 0.7696575 -5.9137697 1.2797434 5.9862413 6.7751765 0.07087535 -1.8029917 -5.3097363 3.281829 5.398617 -4.202038 1.6854979 -6.809732 -2.1115744 -4.88893 -7.751634 1.4656414 -4.3522844 -2.6081607 -0.26216978 4.230687 4.84319 3.4257965 2.7012126 -2.7733257 3.4980037 8.889475 9.889625 -3.3648882 0.44243914 3.7019277 -2.11369 -2.0861273 -8.33934 -5.725034 -3.004606 6.9462347 4.25717 -3.0931807 2.999324 1.800276 6.1514726 0.112110734 7.542326 -3.322415 9.724092 -2.3681295 0.5174228 -10.701376 1.0982019 1.9359363 3.5194883 5.986246	Nafcillin is a penicillin in which the substituent at position 6 of the penam ring is a (2-ethoxy-1-naphthoyl)amino group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a nafcillin(1-).
6990	-1.305216 1.0726811 -1.0807431 -2.4971998 0.04588862 -4.5780015 -1.9832639 1.6259866 -0.70681155 0.88383573 3.2752566 -3.6819448 1.0623215 3.5534482 3.1185846 -0.38068363 2.0845366 -0.08142568 -5.5360208 1.7733036 -1.3179356 -3.508216 0.30138516 -3.8964436 1.461071 -1.0310036 0.56281483 3.8538444 -1.4129854 -1.7599714 -0.61047727 -1.4404901 1.6482863 1.9699911 -0.008030634 2.323242 0.84738225 1.3792421 0.6026939 -0.045224406 -1.0869588 1.5225329 0.51705366 -3.3122244 -0.29157645 -0.6258635 3.1896548 -1.0728317 0.12773645 3.9814131 3.530208 -0.07046731 1.0897627 2.3124557 -0.59974694 0.6720758 -3.1358936 -2.2027059 -1.3194236 -0.50780123 -1.158105 -0.7099885 -0.27139804 0.78630376 -1.6326449 0.20043002 0.9958663 0.653599 -1.0669342 2.594184 1.9533376 0.8299732 -1.3464334 0.6525249 -1.3714244 -2.2769985 -3.6865516 3.2179863 4.0391903 3.245516 0.32160863 -2.2738776 -0.54134965 0.27185813 0.56958395 -1.3096552 -0.16280064 -1.3258882 4.006916 -1.1106507 -0.6341189 -2.7412307 -0.19726208 1.2631603 0.4024647 0.68122405 1.5721556 0.16204104 -3.664903 -0.690207 0.23278052 -3.047966 -3.8257704 -1.4878328 2.3944945 0.54771596 -1.2742084 -2.4017217 1.0759529 -0.6022947 -1.7502916 -1.6214684 -1.9288583 -0.4083023 3.421211 -2.1172173 1.6777085 0.1077047 0.7901046 3.6520498 0.9423207 -0.14233476 -2.0268416 -1.2450271 3.344504 -3.0407538 2.4605424 3.3203516 -0.9396662 0.95309174 1.8869785 0.8156892 -4.736432 0.22681572 4.26666 2.5042245 -1.146214 -1.5237937 3.4050422 3.635175 -1.4955541 -1.1359749 -1.5169647 2.266248 4.986222 -4.9376283 -0.7968222 0.29231986 -3.0065255 0.7181832 3.333802 -1.646856 -6.953022 1.537257 -0.64560974 0.67944884 2.9760053 0.2999691 0.21850853 -3.8579943 -1.9170713 -0.19313022 -0.5704493 -1.7507486 3.1150262 -1.8381765 5.4400635 2.4411082 -2.561452 -2.3215785 -0.06313051 1.2058781 3.3791046 -0.06611721 0.9386825 -1.1719053 2.719159 1.6082786 -2.4010587 0.731899 3.0050604 -1.1037331 -4.9402323 -0.92637074 1.8175926 -0.78506273 -3.799899 1.4295716 -0.9860328 1.1664525 3.1030655 -0.04415682 0.7687597 -0.33412203 -3.3298614 -0.46094394 2.7453268 -0.76406926 -0.7231363 -0.8448116 -0.060901135 -4.177562 0.8160207 1.9922234 -0.95757365 -0.7284145 0.4897126 -0.84687185 3.1653183 1.719095 -0.67090285 2.9397495 0.2972627 -0.44210565 2.609782 0.47892016 -1.4283371 1.0624229 0.1146787 -1.6646973 0.8444366 -2.2042816 -3.4942956 -0.43089214 -3.5785227 0.27644482 2.5879006 -0.19021624 -0.19354527 -1.7431302 1.9236736 4.402634 -0.06292556 -1.4616162 -1.2665652 0.8286259 -1.5777702 0.06665398 -0.021806061 -1.6452892 0.33337307 -0.8957275 -1.3643394 0.36151287 0.16856252 -1.8174257 1.2201586 0.32370767 -1.387848 1.2303874 1.2742063 2.8941386 0.5015312 0.44522125 -2.1278818 -0.53250915 0.84632593 -2.2897885 0.7136214 -2.4671054 -0.18709801 -2.8732157 -2.8516433 1.4114407 -3.794425 0.16946594 -0.07674015 1.1819865 0.818701 1.6211588 1.5363048 -1.2519236 0.3854454 5.638441 3.3920536 -1.9881772 1.4353777 2.6587079 0.6767129 -0.071350805 -4.320688 -2.3460445 -1.7086968 2.1826038 2.2921596 -2.5560946 2.0692058 0.023255825 3.0897045 0.49360925 1.7676674 0.37092668 2.8681722 -0.96434414 0.27706838 -3.11647 1.8801401 -1.3584584 1.3999354 1.9442636	2',4'-dihydroxyacetophenone is a dihydroxyacetophenone that is acetophenone carrying hydroxy substituents at positions 2' and 4'. It has a role as a plant metabolite. It is a member of resorcinols and a dihydroxyacetophenone.
70095	1.0004209 2.7907248 -0.08389622 -6.226621 0.85728925 -4.977521 -0.87336576 5.929787 -4.1069508 2.4506152 2.5529358 -7.704378 0.56064785 -3.4124522 -1.9228091 -4.367905 -0.6128377 4.3475614 -7.741597 0.17918578 -4.288944 -3.7398732 -0.36521077 -12.11501 -1.5498897 7.0784564 0.9444036 6.764196 -5.3929024 -5.1393023 -0.39988047 -4.05721 1.2702404 6.425571 4.3911033 5.8403997 -4.628722 13.090118 -1.3324044 8.032486 -3.3591323 -6.1887326 -0.062106386 -1.4594628 -10.00074 0.012544043 -2.5921624 3.1023302 -1.3439987 5.831422 5.632488 3.4481149 4.9041166 6.500642 4.067323 -5.478646 1.040155 -1.3784888 1.5315353 -2.788826 -1.0168403 -9.699801 1.2155584 10.552334 3.5155396 0.34768957 -0.3433007 -0.33225256 3.1978917 -1.7153251 1.0390667 -0.27532643 -3.7112808 4.91609 -1.9201992 -1.453592 -1.1007359 4.075946 1.0813507 1.5484827 -5.83905 -3.7677083 -0.07801187 6.028977 2.3478258 -0.894714 1.2688487 3.7992744 8.996736 -4.819957 1.4708176 6.429438 5.0470243 0.40959886 0.936811 -1.3648187 1.1295936 -1.354846 3.1638975 5.904963 4.2510304 3.2791018 -5.1713066 -1.7428076 -7.797352 4.7018175 0.2689824 1.3887907 3.342662 7.523558 -3.434339 5.732037 -6.916821 -1.5517772 0.35342285 -1.5130578 0.40444702 3.73343 3.863805 8.938721 8.704105 3.6099477 -6.947061 -1.1535237 2.5033004 -11.077214 5.6563015 8.657823 0.61170745 4.1226807 9.516425 -5.9294086 -3.3302019 2.7124608 5.9495044 -2.0374548 4.081161 2.7963047 13.716789 -0.8807607 -6.001558 1.3841257 0.7040211 5.445652 10.161702 -14.029582 -5.9656835 9.438491 -7.060458 1.8796918 3.389526 -1.131785 -6.6861167 2.4406807 -4.517376 3.7754717 6.9014535 9.433986 13.20726 -0.3360354 -10.288647 2.0128002 -4.856421 -6.3110003 5.6840644 -0.28831053 6.8200893 8.504354 -4.2617397 6.1334963 3.383284 6.2181478 0.08145202 0.8668676 -2.0123284 -0.7388171 12.690877 4.799174 -10.99625 -10.87614 2.4195127 -0.5143379 -5.3555927 2.0085423 7.270045 4.895927 -3.3285284 0.49437106 4.3684235 8.424818 4.477804 10.658371 -2.1319952 -1.1786515 -2.0209591 1.706917 1.9798589 6.866033 5.280973 0.28777716 -8.222282 -0.57268745 2.9908059 4.5201597 0.22703354 -7.8416348 1.778409 0.84534216 0.8623328 1.1332256 -2.7166393 0.56651676 4.426038 -8.832127 3.1652138 -2.3707767 -8.304372 -2.5073543 8.761714 -2.902315 -3.138318 5.925118 -5.9425526 5.4544697 -15.874601 1.8776796 -3.8892548 2.4591358 -6.571481 6.7932177 -0.3145251 1.4819288 -6.3866906 -3.8942728 -0.14395265 1.1621416 10.041797 0.9821338 -4.1446323 1.1992241 -0.83072186 -2.9973748 1.290585 -1.2637321 2.6674871 0.73219246 2.7087083 -2.2988033 -4.4065046 5.2507825 6.767536 -1.296669 -2.7680202 2.0541904 0.534455 -2.3817346 6.465047 -6.903071 -6.152357 -4.800665 1.0811015 -6.7575965 -0.16313453 -3.2137563 3.1900082 -0.16246128 1.3399522 -6.999018 6.136969 -3.8585062 -5.907905 -1.9366869 3.442063 3.8463972 0.32977074 9.524237 -4.901292 -4.18988 3.796349 -4.453416 -6.025892 -0.5167194 -0.7100607 -3.73816 6.793691 2.1224644 1.2292584 0.1561478 6.454752 4.31118 8.896286 0.4617535 5.2549467 0.12511794 2.1536808 -6.900359 5.6928706 -1.171427 6.313138 5.593757	Octadecanedioic acid is an alpha,omega-dicarboxylic acid that is octadecane in which both terminal methyl groups have been replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an octadecane. It is a conjugate acid of an octadecanedioate and an octadecanedioic acid anion.
52921586	-1.1012862 2.6095316 0.0038400441 -6.477451 0.77536535 -7.4027653 1.2361029 4.3423705 -3.0054274 2.4407878 3.323756 -6.700836 0.5854011 -4.0747986 -1.7844387 -4.132655 -1.5871181 -0.8579122 -6.8230596 3.9917326 -6.6291428 -5.9399652 -4.4103827 -8.410981 -2.4689837 4.332523 4.1174283 3.1333947 -3.4462707 -6.1942434 -0.35607222 -2.8676794 1.2067014 6.1053195 3.4223201 4.768463 -1.9114181 6.8720465 0.1177327 8.068501 -2.1162877 -1.5936942 -2.2558918 -0.503009 -8.122254 0.60878164 -1.5017279 3.3794575 -3.1162255 5.8467093 4.1771955 2.0245562 0.91258144 4.1911726 5.6590357 -1.8431028 2.849204 1.6775459 0.54006803 -2.5355465 -0.38723007 -3.8568144 6.5731416 5.2777987 -4.0696774 3.9278038 3.1559463 1.3891562 0.12449773 0.9448367 1.2570659 3.4794347 -7.119636 1.1913524 -3.393326 -0.5481429 -3.875059 -0.21780698 0.70673954 3.6756268 -7.761721 -4.1314483 -2.5705807 5.113386 4.8230023 -3.525804 0.7556594 4.219035 4.8945346 0.35911167 -0.87935734 2.5089524 -0.2927148 4.497692 -0.83580613 0.17153071 1.4779882 -2.141988 -1.3109152 2.9066055 3.9764965 3.880921 -3.2692156 -2.6929994 -2.1732533 -1.6666943 -1.6573452 1.2362573 0.118878834 6.356548 -4.2631717 -1.411524 -6.205265 0.86739033 1.4773463 -2.8570068 2.0826638 4.1598167 2.309796 6.5901194 3.914646 0.6942455 -4.985082 -0.78756213 1.7988498 -6.664113 8.03891 7.6849084 -1.1684582 3.1986873 8.533674 0.016147971 -5.5710793 6.2646065 5.867494 -2.0996428 -1.6034646 -0.13350484 12.927242 -0.12233734 -2.4501271 -1.2200515 2.6742318 6.2471175 8.5729475 -10.212197 -2.953942 6.4082932 -6.2366977 1.303621 1.672281 -0.18731417 -4.045764 3.6042643 -1.2488941 0.6885572 7.6783156 4.6745267 7.580746 -1.9397975 -7.8087773 -0.29919764 -3.673194 -5.3815317 3.3406513 -4.87693 7.9135942 4.5231404 -4.6570053 1.346823 -0.42070425 4.784145 1.4438239 0.5937655 -0.8838023 -2.773297 12.472129 8.184157 -9.076829 -10.904339 4.6596684 -2.3864186 -4.1183724 2.896911 6.0593357 3.9069877 -1.9580989 -0.3270738 4.2243567 4.250259 6.1391706 7.07998 0.8356771 -3.204301 -2.8640194 2.0614564 2.6918755 3.4315324 2.459003 -1.168071 -5.998919 -2.7189536 3.1127348 4.8125515 -0.9177199 -3.752499 3.6718783 2.139307 2.7001412 3.3589966 0.27712548 0.6493877 0.8892768 -2.7589703 2.8902829 2.795989 -6.2175927 -0.3282858 5.0207553 -0.08813441 -0.43228847 5.561894 -4.769415 3.9825628 -9.993946 0.46556565 -4.874998 3.5277915 -5.3084307 5.29594 -1.3007078 2.1443295 -7.4382544 -3.7320664 2.4446683 1.8368627 4.838327 -0.44422096 -2.0749047 0.20121622 3.6877034 0.71860504 0.20382619 -1.7747959 1.9466946 -2.4294813 -0.35821167 -2.6845372 -4.1450505 2.9774237 6.9901524 2.828873 0.121212296 4.41891 -3.23001 0.29691744 6.0517554 -6.005343 1.0742275 -0.36853456 0.1294585 -6.2690706 -0.961342 -1.6777667 2.8055189 0.77877426 5.0384235 3.107821 6.6384454 -4.2646728 -3.3320112 0.15546638 4.456555 3.8084588 5.2934823 0.27064854 -2.1151595 -0.7501352 -0.5695032 -1.3105451 -4.9678135 0.124016345 -0.7653698 0.31543338 7.080825 -1.5056041 0.8757102 1.2086259 4.218369 -0.71613157 10.063813 -2.7137969 4.8387165 -2.3541882 -1.8109717 -8.102754 1.3841283 0.7996125 6.09978 3.5655644	L-homocysteinyl-N(6)-acetyl-L-lysine is a dipeptide in which the carboxy group of L-homocysteine forms an amide bond with the alpha-nitrogen of N(epsilon)-acetylated L-lysine.
70697970	-0.00091038365 26.233788 -3.146121 -20.833296 -0.5164152 -36.202675 -11.156094 11.83307 -3.1435044 15.029816 13.35429 -25.784922 -3.8060606 7.114056 2.7890007 -17.22033 7.841607 -7.947766 -51.045567 21.758987 -23.993061 -26.99798 -15.948848 -25.042393 -21.506996 9.132901 10.967521 21.218746 -9.264767 -24.436161 5.5056257 -5.908226 4.693844 32.526623 28.445625 10.727286 -6.4251704 19.126308 2.3082972 13.925222 -17.733206 4.3144646 -9.001068 -6.1350727 -24.493147 -4.459935 7.6419463 4.243551 -5.995317 30.74392 20.471111 3.1143973 16.30666 10.167195 21.313478 2.6649346 7.1514683 3.4793978 -10.847531 -13.211613 4.0124254 -18.450575 17.859217 18.87567 -20.511564 5.5334663 15.686038 13.635675 -4.94243 -0.06973737 2.2892497 22.60722 -36.947906 -0.9943756 -12.245314 -5.4348364 -31.787548 13.5182495 11.67861 29.18622 -22.802198 -17.778616 -8.531389 21.980764 13.952916 -8.503981 10.96366 12.434765 27.605541 -6.91637 -16.459846 -6.447583 -6.077682 13.889569 -6.1846356 3.242287 8.924977 0.26423264 -7.473411 3.6707125 19.589273 -7.4210153 -23.130245 -10.49166 14.343691 -6.7102695 -3.510273 0.7297407 -2.3269198 20.584892 -19.47149 -8.551437 -19.86287 -5.2226925 27.269049 -16.294691 9.182359 16.242893 12.295943 27.0133 19.165335 -5.7500443 -26.021923 -3.0237277 16.700882 -38.104412 49.43688 27.83656 -11.428516 20.754236 27.55594 1.5824295 -33.09769 32.12747 41.83891 -2.553514 -3.0921206 -5.700382 42.265385 20.859375 -15.259755 -12.413477 4.128113 21.041447 41.803127 -33.71837 -15.655246 33.505817 -38.522038 4.738178 20.491716 2.2838423 -28.706207 10.92651 -5.2832756 1.4379705 35.074417 19.507572 31.339378 -26.572325 -29.911812 -1.6121036 -22.036156 -16.730137 14.089231 -21.192844 56.3282 21.238811 -16.059805 -2.8229554 -4.2803783 16.656382 21.625698 -1.5933471 0.5915404 -10.906262 32.11069 30.817446 -20.616962 -25.236485 7.5279164 -7.0298443 -17.999392 0.7225846 18.864428 -1.2876999 -6.8711615 0.0091664195 12.69426 7.7682037 37.646877 19.174149 4.6585007 -3.1717868 -7.435241 6.2215486 9.407115 1.7268233 7.1552773 -4.579224 -2.964316 -18.666916 13.849471 26.477625 -0.725631 -0.1574801 5.199232 5.289602 18.520107 18.015228 10.407753 9.471862 2.5625358 1.6953642 8.183617 23.747688 -12.8384695 8.281065 8.55077 -2.0530002 5.913663 -14.262288 -14.640596 10.76944 -33.63672 -6.805984 -7.4695563 -3.997836 -6.9329023 9.112855 -2.726858 16.579584 -12.3604765 -9.650645 5.6307993 10.873184 21.664486 -1.1565046 -5.148757 -5.308292 11.072602 -4.3150268 -6.066277 -6.190802 12.080142 -5.3871408 5.6402636 -6.264281 -10.416878 4.6920857 24.937372 13.409818 -1.3474476 17.395992 -5.1027684 16.017862 18.1901 -27.070986 2.0533385 -5.9273987 -5.6332464 -19.428938 -9.811299 2.1985226 3.0974205 0.53577435 11.318522 18.524925 24.350788 -2.5503638 -8.3149 3.1670744 10.091529 12.7581005 36.314487 -2.6101456 1.4504614 -3.7595239 -2.8027399 1.1893655 -11.458931 -9.912133 -2.956311 9.802336 26.294582 -14.451496 -3.1252768 -0.8249046 17.805573 -8.716896 26.79523 -11.323324 28.740675 -14.802709 -0.6688963 -39.44066 2.301836 8.3710985 13.947997 11.218434	Zorbamycin is a glycopeptide antibiotic found in Streptomyces flavoviridis. It has a role as an antimicrobial agent and a bacterial metabolite.
86289419	-2.0745962 15.35994 1.8652085 -5.415054 1.1221092 -34.591976 -8.462644 4.852018 10.607941 7.1527653 12.813527 -17.681955 -6.965699 23.05367 14.739529 -3.3384502 11.990575 -6.6382585 -43.209496 19.473455 -12.578678 -23.512938 -10.348806 -15.664049 -11.19734 2.3910253 1.2742053 19.662436 -2.607989 -10.9147415 1.2425764 -2.8394988 9.6887245 13.922014 21.80947 5.6552844 -2.2704525 14.052424 3.1076753 -1.7056499 -16.06336 6.842981 -2.3882473 -8.364163 0.67763364 -2.7390387 11.541272 0.037365656 -0.9770516 29.722172 18.334772 -2.8709705 12.018861 6.6902723 13.794373 2.5526745 -13.356546 4.489837 -7.353748 -0.7088663 -0.60080034 -10.665481 -4.6197023 7.5877347 -6.717658 0.0063611567 6.200885 6.8189516 -1.8326521 -5.488221 6.644128 3.3133545 -11.003243 7.5049314 -3.0892055 -12.285175 -29.358776 28.956526 11.464853 14.500767 -7.6562734 -15.777668 -3.4765396 2.5758297 5.670033 -4.3258677 7.047194 -0.28755158 22.050722 -11.722848 -2.8930166 -12.731996 -1.0404888 1.6840951 -0.14048097 -5.4167213 12.453879 0.7356851 -8.633568 -2.9113965 9.325916 -10.836049 -24.138657 -4.692688 18.02433 7.409337 -0.38122475 -6.443544 6.243229 3.6284432 -12.814518 2.8066022 -0.45217907 -4.500838 29.053123 -14.7831545 -3.900481 4.521353 16.988546 17.751074 17.553373 0.9561786 -19.513254 -10.126823 18.520348 -33.0403 22.478148 19.190308 -19.145834 10.272648 2.2921093 3.992288 -24.059101 14.446228 37.60556 15.270276 4.462825 -12.103776 19.250614 25.569416 -10.586501 -0.9212619 1.1229997 10.122384 38.14688 -18.87629 -11.351427 18.628357 -20.55687 2.7437246 23.476162 -1.199549 -28.3411 6.5481052 -5.518264 11.37591 26.1263 11.289196 20.080305 -16.74204 -22.40693 1.9633005 -10.268033 -4.6079216 20.245203 -6.4905086 45.22297 15.101659 -13.80007 -7.163465 9.212547 15.581545 17.638939 -6.250425 0.19839841 -0.19875282 20.626179 11.513089 -9.611991 4.527991 -4.5058355 -1.6558434 -26.21538 -5.4655585 6.0595093 -5.5325546 -4.6390767 -5.4024625 0.059393227 -1.4142886 15.646821 4.5019274 5.0614676 8.181059 -7.9019613 7.459522 10.080413 -1.4127398 0.042400703 -0.39969862 2.0077527 -13.483829 8.949431 18.290262 5.601494 -1.5481111 -4.2401905 -4.4086475 7.426113 10.920254 0.01854679 6.486949 -6.1830344 -4.651605 1.368514 10.827644 -2.6968598 4.265309 4.070055 -12.530886 1.2190652 -13.597268 -11.752567 6.41193 -12.490574 -10.109616 -0.12890159 -1.6536939 8.502912 -4.8554554 6.9248433 16.890388 9.409204 -1.6050675 -9.678335 -0.87444365 9.165782 0.8207324 -13.8641405 -10.904965 -3.6518111 -12.617467 -8.510764 -0.25818658 12.681635 -0.60022795 5.8041353 -7.7217145 -7.3429103 0.52645946 5.7754426 13.357699 -1.5537093 7.1810684 0.8239595 9.113758 4.9661717 -23.819277 -6.3449464 -6.196097 -8.326608 -13.320814 -5.778051 4.886754 -9.483345 -4.722847 6.929174 5.377818 9.646715 5.808291 5.4885178 -2.7969856 1.1284099 15.781932 29.584826 13.501437 6.009134 0.31363156 10.484892 6.154808 -10.686049 -14.691399 -5.279806 10.989197 17.235168 -15.708712 -1.0140922 -8.137024 21.82468 7.6574206 3.7844968 -4.1776376 28.469507 -4.413113 9.978164 -20.974918 1.3545811 -8.287918 11.128538 10.630136	Cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside}(1-) is a phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of cyanidin 3-O-[6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside}.
70698096	4.0403814 5.6166325 -6.0498486 -1.3480617 -3.9318867 -2.784626 -8.667625 0.6507443 0.58879954 6.846619 1.0306046 -4.1348777 1.1394774 14.644236 2.9891138 -1.8157278 5.860029 -1.6293613 -6.9285316 6.0674086 -6.5349483 -6.63475 -7.4426823 -1.1515414 -4.39736 1.8005095 -0.07543638 11.549347 -0.8447044 -4.930193 2.0363674 -2.0826576 -0.20252115 5.6852617 7.5131164 1.8900281 1.7642782 2.06681 -4.70829 -0.30815122 -1.5737092 2.9401574 9.526005 -2.7760465 -0.40016353 -6.622144 4.9599905 -4.3525524 -0.31682372 4.421076 7.5104547 -3.6132755 5.1260405 0.59998727 1.0300148 3.086442 0.43261153 -0.7816938 -1.3438312 0.16343983 4.2944827 -5.8385158 -3.4771152 5.716577 -1.9373689 -0.5099902 0.8198887 6.3485336 -0.456466 -0.95982814 -0.627714 3.997801 -3.8174572 -4.556068 2.487557 -3.588966 -2.3271015 8.441419 6.126344 7.5282907 -0.64675 -0.34336713 4.2790484 5.445574 2.1021235 -5.181663 3.4943104 -5.083592 11.348028 -6.6983957 -0.72035116 -1.2419567 -0.73280454 0.30855626 -2.5604806 4.80333 -1.6656698 2.927919 -5.1019807 -1.1874368 -1.7492397 -9.387792 -6.577766 0.22203137 6.098757 0.72339034 -2.050541 -5.2164836 -2.7484398 1.7996062 -3.249371 -1.8088676 -1.9360095 -1.1654617 5.518627 -2.160857 2.3740423 -0.63626194 4.8250384 5.0421257 2.6856966 0.41026473 -2.5961106 -1.2780222 6.5698214 -9.665811 9.038813 2.6640806 -1.8567263 6.1556935 7.861503 3.022378 -8.814808 0.53616047 8.601228 2.8754804 2.4791098 4.1279564 3.4573805 7.382624 -2.8974407 -1.4576952 -3.2534227 3.4639177 2.6158595 -4.958432 -2.3265903 1.8096707 -5.0949836 0.13868833 -0.30759326 -5.965467 -10.766433 3.5495985 0.95486325 -4.6259823 4.0703397 3.1726122 0.72616076 -4.574437 -3.1678627 1.1067595 -5.0895925 -4.2549887 -1.3594525 -1.3113942 4.8944836 2.5719895 -3.632714 -3.5476959 -1.8064611 3.0958078 2.9435189 1.0034131 -1.2086462 -3.2585328 -0.7704261 5.6998324 -0.6953994 2.6017103 3.0737133 4.6267343 -3.9164999 -2.8163705 3.0342116 -2.9594135 -5.768864 4.258263 1.1805855 3.2057967 4.0498066 2.9395666 0.90283364 -2.2442164 -0.91757375 -1.3368624 2.8922997 -0.5743057 2.0915976 3.5403812 1.8986654 -6.0924335 2.016679 6.035257 1.02721 4.2816224 2.6531215 -5.3184576 3.5017147 3.4801245 1.8445513 1.5564573 -0.67063653 -1.6788589 -0.107034124 2.9122195 -0.33751976 -0.33178878 -1.3472457 -3.94899 2.5699632 -7.6373844 -3.3884044 -0.07878645 -3.4770606 -5.1171913 0.4612744 -1.1123364 -0.21168411 0.21249187 3.1181054 3.5983913 7.0803924 -5.3673954 3.5589147 0.72627246 2.117546 0.32937074 1.2567084 -5.9476957 -5.175276 -3.8774526 -3.7975657 0.86947614 -2.5476213 -2.5189433 0.8601497 1.5060303 -3.845665 -6.4754333 1.8984143 5.3793354 1.3004278 2.0942783 0.84411395 2.467054 6.0096974 -2.4360337 0.7488631 -1.234528 -4.465558 1.4147441 -6.7065964 -0.30034536 -7.8993616 -2.1095915 1.1686571 -2.3748565 0.29191068 3.8239925 -0.06484556 -1.1487324 -3.5991042 4.4853115 4.0756083 -6.936576 3.47776 3.6377697 -0.053759724 -4.1783 -9.927063 -1.7747669 -2.0692713 6.648953 4.3060703 -6.2123747 -6.998369 1.1473657 4.6635036 2.7131438 -1.6144664 0.53427905 9.572726 -2.2577004 -2.9508083 -10.079111 3.8778446 -2.4450867 -4.024512 5.9678698	Rel-(+)-(1R,10R)-cembra-2E,4E,7E,11Z-tetraen-20,10-olide is a cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone and a macrocycle.
24778728	7.152771 11.049617 5.0523367 -13.965967 7.3734407 -11.462091 -5.8787622 12.185064 -10.148239 8.184567 15.612086 -16.21511 4.3662376 -2.1782184 -2.3608658 -10.360676 -2.6857057 12.654586 -23.315884 -0.19889656 -10.529806 -9.160105 -0.24163753 -24.4349 -9.182539 15.986194 -0.65563035 21.041395 -13.172819 -14.251988 1.0351788 -11.434787 -3.8976014 11.487203 17.29323 13.310923 -9.446826 31.98603 -3.6415324 13.976217 -6.3018494 -17.375675 -4.0331845 -7.749616 -23.345402 1.5302097 -1.4702848 5.0344725 -1.6360588 9.84078 18.315104 5.6605763 14.623922 9.298686 13.144812 -17.194626 2.4965825 -3.6093328 -1.9593956 -8.812868 -2.6562097 -22.937433 3.5199916 26.330753 11.469276 3.2251801 0.24653246 -4.5437984 11.093615 -6.5478053 -0.6261874 -1.5508786 -11.965659 13.691264 -3.3237276 3.47256 -7.926767 13.212618 4.148803 6.2029805 -13.376241 -2.98445 0.07953645 13.795112 3.2149088 -0.42071545 9.955955 8.599985 27.030994 -12.691366 2.9592419 12.829036 14.892383 -3.9714446 -2.3794866 -0.7739819 8.4347315 -1.2574546 13.7296915 15.563209 12.65072 10.341402 -9.308016 -1.2682898 -22.841833 9.524634 4.3337007 -2.691975 9.787662 22.832655 -12.313072 9.12737 -20.67526 -3.5091739 6.104926 5.2395926 -5.216892 7.608069 13.11798 18.398178 27.329111 5.492053 -15.136658 -0.41618648 9.746691 -39.243904 20.2811 27.11631 3.1307814 18.140882 24.277426 -15.988139 -10.105648 10.054003 16.461966 -2.7594235 11.150831 6.523062 30.191772 2.0196946 -14.449396 3.1880245 0.24086243 9.579411 26.33564 -32.93877 -7.6078925 26.204323 -19.585356 2.5452716 8.345244 0.6849102 -19.320597 4.7654 -11.69754 10.215422 11.4844 24.637413 34.366795 -3.0222867 -21.886883 8.314581 -14.492156 -16.401377 18.671192 0.0053552845 12.464895 22.351528 -11.871443 17.054846 13.752901 22.006659 -2.0789087 3.808116 -5.130048 -2.0511324 33.968964 10.426335 -23.615458 -26.651192 2.9931924 4.6249914 -11.143385 -2.098699 15.601358 9.701533 -7.0365896 3.230994 9.74284 17.596918 7.866435 30.763643 -4.5005846 -2.8870888 -0.9719597 1.7385687 3.2837808 14.952851 9.090773 4.419606 -16.913582 -2.8471584 7.622881 7.2459903 7.1095715 -12.663656 1.9750898 -0.27327454 2.6410885 4.159745 -11.151129 -2.6441634 9.427885 -19.098812 -2.0071104 -0.788394 -12.268435 -1.2949667 22.871672 -6.7179117 -7.8272896 13.733547 -12.75227 9.010838 -38.215935 2.0512912 -12.323779 -0.05999706 -11.058211 13.926292 4.7467546 7.5090165 -11.427147 -12.9055395 4.4841948 1.9616903 26.586954 -1.3639991 -11.822325 0.34255856 -1.8849567 -4.3135753 8.040246 -7.7755446 7.9492297 6.6756206 4.153075 -3.60008 -6.4571157 16.7395 11.057454 0.7764543 -0.4813093 2.2369375 3.665216 -5.038387 12.648256 -16.671179 -14.169186 -10.321869 6.38973 -12.481677 -1.2542145 -11.692466 17.053999 -0.67129004 1.5523584 -13.641377 16.098549 -7.708924 -12.1213875 -6.2885385 6.9240823 4.4876995 5.145219 26.0542 -8.006013 -12.201645 15.458717 -9.402525 -8.063765 -3.6204376 -9.790957 -4.2353935 18.267653 8.913151 6.3810186 -5.751998 12.421582 10.095705 19.537899 7.1938457 13.456807 -3.123799 11.790637 -15.533968 6.6230116 3.4776447 9.068077 12.501324	1-hexadecanoyl-2-[(13Z)-docosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (13Z)-docosenoyl respectively. It derives from a hexadecanoic acid and an erucic acid.
72193803	11.218929 25.950357 7.895741 -12.990087 5.940947 -27.889856 -9.241765 17.300905 -3.7259016 19.51627 27.226639 -19.516687 1.5449557 7.916197 6.8751307 -13.353853 8.166757 5.1645575 -40.019257 13.150269 -22.445034 -19.332752 -16.687372 -25.030617 -21.016504 12.591774 5.9646816 26.956497 -12.781296 -19.858692 -0.5430783 -7.7887864 -2.2046666 18.85407 30.428093 15.023925 2.899286 27.770906 -1.729043 10.464196 -11.85781 -10.172911 -5.8708434 -9.091768 -24.882605 4.0320883 7.5721197 1.6130292 -6.3475842 11.952241 29.597881 4.7796597 20.424927 15.004602 20.764513 -11.939989 2.6268861 -0.8817489 -8.478165 -15.975716 6.259585 -21.656982 8.837076 24.476084 1.548418 0.3784698 9.371797 0.28709102 9.023193 -6.870163 3.9268496 4.7956147 -22.87761 9.907171 -3.5289934 6.363118 -20.010956 15.084544 10.27596 8.0301895 -13.3949375 -9.769082 1.5693539 17.123638 4.76536 -4.1737065 12.660764 8.628745 26.236311 -15.701485 -1.9283309 2.677397 13.508634 -0.47358534 -9.5358305 -0.16226694 13.537369 -1.0281545 7.976295 8.203987 13.990014 10.858415 -15.497107 -3.100984 -10.223658 2.3311188 -0.02951058 0.011366457 12.145448 28.487629 -23.191082 -3.0431602 -22.244993 -6.4253335 14.657145 1.892812 -10.03017 7.211616 20.564945 21.127192 32.428993 -1.6820678 -22.171099 0.04403188 19.296371 -39.818905 35.92504 28.789211 -7.012797 29.466774 22.890476 -7.890997 -20.87837 20.423435 31.12672 -3.448692 10.992143 -0.08634567 36.479424 17.35177 -4.624129 -6.4010043 6.4764423 20.478163 34.730545 -36.05211 -7.2205906 34.993027 -28.960775 1.8840811 13.934211 -0.3160615 -31.146074 3.88452 -8.127477 6.8075476 18.066164 28.293262 34.952347 -12.58434 -22.584993 8.029586 -21.331207 -16.094017 18.38768 -10.397103 28.39051 20.576298 -21.036343 5.093919 7.383585 19.574244 10.058718 -4.2424865 0.9055576 -4.5598235 34.20878 12.491288 -6.962277 -13.099868 1.8719453 2.2171323 -11.033196 -3.336595 18.462988 3.1327636 -6.466105 -4.1768913 9.181223 7.1281 15.423351 23.917273 1.5763432 -4.13489 -5.0987043 9.70965 7.529046 0.8245852 2.6692986 0.9282469 -9.92569 -9.299158 13.247347 16.729624 6.9527135 -1.8337551 3.2613018 -7.3193755 15.866967 11.105845 -1.3634601 4.9268103 6.8339806 -5.551773 1.2046843 6.8007298 -3.8032799 0.9481137 19.003923 -5.4121313 -6.468301 1.3575499 -13.548167 10.483059 -32.974144 -5.8350515 -11.761299 -1.9509536 -3.9854593 4.1406817 2.8105083 14.872926 -6.64084 -11.874598 5.2294755 1.3531919 28.40063 -7.3075175 -9.184858 -9.640857 5.2774196 -1.7961311 1.3642995 -9.899587 14.227299 4.5842814 0.9595045 -6.1429076 -7.694262 11.138471 21.9898 9.05733 5.1295495 2.5983472 0.8021055 2.699084 14.232179 -22.425917 -13.155987 -8.694557 3.5703423 -12.592261 -5.524337 -7.7775173 10.391737 -1.7027929 11.183132 -0.9465009 18.538288 -8.642721 -4.66644 3.6114063 12.636615 1.3601916 20.769506 17.322594 -1.8337792 -12.6371155 8.908882 -1.5976846 -4.2920284 -1.9264293 -12.742803 2.181947 21.276484 -0.63288116 1.0544049 -12.040015 13.800636 2.1139843 20.785667 2.8286734 19.549864 -7.9898286 8.224056 -19.478222 -0.26387325 10.217977 6.484433 9.796622	(3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA.
90657759	-3.939338 7.100305 -2.61259 -0.43086076 2.1759713 -9.294395 -6.7041144 3.4262471 -3.3490734 -0.36924845 2.9021087 -3.7935765 3.29385 8.708989 5.535004 -2.2271264 3.5035193 4.487614 -9.225246 6.5974817 -5.708066 -2.3477108 0.6566421 -7.467449 -0.18566933 -2.287768 -1.771772 6.9027886 -3.5248709 -5.23282 -5.283323 -1.7879481 4.5885353 1.8590307 1.4057877 6.3619223 2.6217897 3.467576 -0.32974744 1.9696088 0.16483787 1.8834705 1.2890093 -5.444947 -0.30984947 -3.095554 9.119068 -2.9366517 0.25633988 2.1138732 7.761364 -0.6374206 4.69565 5.241923 -3.65446 -4.470655 -4.3125105 -8.546522 -6.917784 0.4244379 -4.132082 2.4155228 -1.941065 0.62438875 -3.9901967 4.489365 -4.55383 1.5927404 -2.4441438 2.60758 1.0294931 5.482359 -2.1542363 -3.2642202 -3.17139 -1.5765692 -7.1617174 6.003908 7.6861653 12.823936 4.339655 -2.8931437 2.264239 2.8630707 -4.779485 0.023643836 3.958387 -3.563499 5.3379965 -1.8984549 -3.1127408 -4.713258 -2.766815 1.5871508 0.55926454 2.0039222 -2.128918 -0.96024615 -10.128288 -0.8633589 -5.03329 -5.3733687 -7.266506 -4.4066772 7.202035 -1.0224075 3.3250515 -7.5991297 -0.14292377 2.2963393 0.40776414 -8.3133745 -5.7807274 -1.7837222 10.461262 -6.682164 7.4726963 0.4178374 3.0526426 8.840499 4.2254157 -2.78649 -9.068536 -1.0216767 12.045665 -7.666014 7.088714 5.7101517 2.548803 3.072199 9.452963 -1.7428392 -11.387542 2.6614509 11.045915 5.5658607 -3.2446187 -11.411511 2.2156954 11.718788 -4.9450035 -1.8235353 0.014142316 7.615224 13.040738 -5.98029 -0.809924 0.3427937 -7.8516703 4.226796 10.799425 -2.6947408 -19.26313 0.8065551 -0.1915331 -2.8793042 6.8044486 -2.3615286 0.49295986 -11.882503 0.03916113 2.795272 -5.087443 -4.7368627 6.8507004 -8.067569 9.570226 3.1772797 -2.6723504 -3.8769295 -4.720658 -3.31135 7.6677976 -3.3751266 6.205324 -4.993868 2.0889468 0.494404 -2.4527535 -0.16597387 12.821613 -2.3207679 -4.5445256 -2.8940513 6.927979 -4.9548116 -11.603899 6.6925764 -2.6475263 -0.9200246 13.29094 -1.6254983 -0.7554966 -2.3680828 -10.161949 -1.5225469 7.330887 -2.6800356 -3.205179 -3.4415634 3.013103 -14.626077 4.677752 1.9503648 -0.70744276 3.827864 2.4627886 -2.910117 8.892039 4.506501 -1.8712454 12.786703 2.206772 1.1620636 11.563436 0.6016651 -3.1352818 3.251513 -3.304779 -3.8767285 2.7967136 -10.54817 -6.3577685 -5.889063 -11.059175 -0.0069144517 7.6880093 -6.0726824 4.246211 -6.2141795 0.077354565 9.554389 4.5040245 -2.4907904 -2.5717626 -1.851096 -1.0145859 -0.2930321 3.4480731 -0.1561213 3.536317 -9.526885 -7.165307 -0.81505334 0.13066846 -6.429181 5.1482196 2.5046005 -4.0312996 4.8472652 4.506144 7.1877356 3.5375519 -1.8046163 -6.979669 0.6855579 5.6266513 -9.401757 3.6486425 -8.432727 -0.65474063 -3.562706 -9.947865 3.3431375 -10.827458 -0.54622835 -1.3723831 1.977243 1.365648 3.4250169 3.1722054 -0.5401962 1.8705792 14.780896 12.260247 -5.7883267 7.949954 5.8412366 -1.3099837 -4.29749 -7.627169 -10.676924 -7.715379 8.583012 3.9687407 -6.9322324 4.5938373 -0.17951864 6.9021306 -3.1394298 3.2025597 2.9889715 8.431349 -4.2239113 2.784463 -2.7194657 1.2718297 0.5431749 2.61559 5.089319	Protodeoxyviolaceinate is a monocarboxylic acid anion that is the conjugate base of protodeoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a protodeoxyviolaceinic acid.
139036275	-1.5698341 1.9961735 -1.835841 -0.8014769 0.4098758 -2.9299521 -1.4066519 1.1768148 1.3970829 -1.4892958 2.7772117 -3.1617236 0.9072079 5.535039 2.1934485 1.2352718 2.0294943 0.68620706 -6.921195 2.4070103 -2.3572397 -3.6202471 0.90960014 -2.702595 0.42496628 -0.8477717 -0.071484186 3.5287051 -0.45618042 -1.0355976 -0.88491744 -1.4947674 3.3835835 3.494037 1.3471318 3.0104136 0.44606614 0.78993547 0.2004112 -1.4279342 -0.10716542 -0.8423189 -0.26153702 -3.9450595 -0.21080306 -0.6313343 2.947317 -1.2637267 1.214758 2.8848727 2.3971877 -0.12474138 1.6217885 2.2504957 -0.39865735 0.79043233 -2.9758563 -1.8233651 -2.1426897 -0.42851388 -1.8915513 0.42500764 0.43005076 1.3010052 -1.2315341 -0.23204164 0.63099396 3.036073 -1.3406544 1.9447341 2.258609 0.6438888 -0.46891627 -1.0231018 -1.3839136 -2.368205 -1.8503911 4.1961007 4.550903 3.7162867 0.55325544 -3.0410852 0.5503269 0.29504186 -0.39364323 -0.915263 0.14085536 0.2575881 4.0508504 -1.7956898 -0.76468754 -1.9307101 0.36757237 1.099442 -0.051477194 2.2223136 -0.17943054 0.51259696 -2.9862912 0.24892439 0.98693895 -2.6834307 -4.7613664 -1.1541479 3.3366027 -0.23739868 0.13929102 -0.4830838 0.21301328 -0.5022429 -1.9674218 -2.2978766 -0.8414556 -1.0249051 3.0841868 -1.6832532 1.1882471 -0.98860365 0.42542922 3.1988282 2.0278604 -0.8299015 -4.5154676 -2.1578484 3.0447657 -1.794957 2.8758566 1.0043185 -1.0410458 1.6297442 1.3543012 -0.6256943 -4.9360957 0.66538817 5.9994097 2.7788343 0.64512324 -1.1261117 3.2814639 4.0999484 -0.27788815 -1.7779114 -0.38650107 2.296134 4.226001 -2.4742322 -1.3261498 1.7715737 -2.9534822 -0.4241256 2.927929 0.008759331 -8.067895 0.6043991 -0.82488966 0.56730086 4.945301 -0.24916285 -1.7442106 -3.4850407 -0.65801376 0.5434084 -2.7524478 -1.4962434 2.8767657 -3.1175213 6.4202704 2.311857 -1.3638184 -2.2093148 -1.2607318 0.37261805 3.3802717 -2.5585673 1.585808 -1.2841555 1.9514318 -0.40521488 -0.66392815 2.655366 1.1963663 -1.311421 -3.4641254 -1.5432854 2.7801626 -2.4771454 -2.87074 1.9644383 -0.15768574 -0.4473601 3.9685404 1.4976553 0.41554922 -0.64130694 -3.8742864 0.55989635 2.334932 -2.6949098 -1.7910881 -1.503816 1.1893935 -4.492269 2.5492177 1.6887391 -0.24562293 0.544276 -0.27661642 -1.6949637 2.3909287 0.50475097 -0.2779081 3.6987457 0.90838087 0.6018361 3.0867524 -0.3182828 -0.62593156 1.4308686 -1.3416796 -1.1525621 1.0853639 -4.669018 -2.1608155 -0.5576171 -2.886679 -2.0297558 2.3281698 -3.6454153 1.0508227 -3.5071888 1.6513346 2.935797 1.1371467 -0.0024365336 -1.9153707 -0.2754335 -0.01644589 0.73209584 0.21120399 -0.31691456 0.8759047 -3.8390665 -2.2941432 0.45141768 0.6082743 -0.95668256 1.996355 -0.030194081 -0.4201759 0.8463323 1.710598 2.41962 0.5446893 1.1543405 -2.0002427 -0.5803093 1.1003478 -3.2072332 0.6816301 -1.533017 0.12104951 -2.4329557 -2.9695547 1.9929304 -3.7517111 0.097460434 0.39135656 0.44540477 0.6578122 1.508838 2.3015935 -0.9784438 -0.38028756 4.3821516 2.88299 -1.2141916 2.1529732 2.2885258 0.62042284 -1.1352556 -4.290235 -2.8052747 -2.126121 2.0270998 2.5383914 -1.9170849 0.502458 -0.18319312 2.9947183 0.0010078317 -0.28148556 0.40570867 2.8110716 -1.5398707 1.1876364 -1.1316348 1.4133421 -0.6068129 1.0507678 0.8015878	6-chloropyridine-2,3,5-triol is a hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2,3 and 5 and a chloro group at position 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine.
12432070	2.1560352 8.960867 0.17762128 -2.8684835 1.5245776 -12.187009 -6.407638 4.7281466 1.2786998 3.6627402 11.584347 -7.9863753 -0.9327888 3.4835763 3.9814677 -2.084488 -2.923738 -0.53479064 -7.9991865 4.9901876 -9.108171 -7.9357204 -0.4439299 -4.837516 -4.8967137 -0.7112333 -0.8453507 3.671699 -4.3112235 -3.6312854 -5.4101877 -3.1768665 1.9546177 4.175101 -0.16711733 7.493617 -1.5428017 7.5637083 0.85154593 3.0132945 -3.9010522 -4.348737 0.12693281 0.52636427 -0.7263383 3.5953615 8.805918 -4.6983495 -5.4440026 1.8876451 7.756979 -0.48842993 4.292998 6.379946 1.8088979 -0.09159502 -0.9739935 0.19190985 -7.1899295 -0.117914 4.211653 0.41522008 0.2047568 -2.8289335 -0.093440115 3.2648718 5.209948 4.957064 0.3463001 1.2246257 3.1677122 -5.959004 2.2515583 2.1836457 -3.202773 -6.8056307 -2.1314132 5.2227373 13.216935 1.3471718 0.8471106 -9.257783 -3.6312335 0.68810034 2.7850852 -5.060357 -3.9946074 3.1750462 3.6889265 3.2031074 -0.3531751 -1.3177648 -2.6395388 1.841632 -2.3862739 2.7796054 8.182553 -5.7980976 -3.3557835 2.5849612 -3.6472151 1.7048395 -4.426827 -0.11956455 -4.0473976 -1.6126727 -0.3489945 -6.1839414 7.1210165 -0.2625273 -12.87541 -0.11572239 0.9967786 -0.104482695 2.1294923 -1.3983215 -6.208587 -0.78064775 0.6400156 7.710768 7.4782505 -1.1157333 -7.2748346 -12.28683 8.253834 -1.9181787 6.779585 3.7684832 -2.5409267 2.2418547 -2.824857 -7.5325613 -4.958949 3.9064987 0.92696524 3.9209597 4.650846 -11.171229 6.276012 2.8211102 2.1756563 -2.0293746 -1.719759 3.8725102 10.715155 -0.87371695 -1.6361166 10.233719 -0.9778134 -1.2098305 5.8099203 -4.5529 -3.2132335 -5.9564877 1.1323829 2.164061 5.360148 0.035770334 -1.400952 1.9829292 -3.3338668 0.94669795 -7.500587 2.3494613 3.185225 -3.9619846 6.767669 4.3573203 -8.798489 -7.63957 6.0934005 3.5136962 6.4454393 -6.7425838 5.996268 0.0791221 12.973131 6.257357 -3.7429814 2.6440747 1.1018751 2.235136 -6.609153 -2.4941704 -0.35907513 3.7567353 -6.0447755 5.429769 1.61418 -0.58968985 6.3968883 6.5088296 -0.4648603 -1.2376192 -11.259071 -2.4303112 3.9141688 -1.615704 -3.40757 -2.6833134 -6.5341334 -8.768557 6.9736834 4.901546 0.34237617 0.015350826 1.731516 -1.450926 4.6895785 8.354305 -5.799795 6.442937 -1.8897952 5.7988214 3.0092294 -3.656555 -0.10630348 -0.78644687 -3.6765015 -1.6157732 0.18748128 -3.5555594 -5.633712 -3.055904 -0.45315424 -5.2031116 14.09293 -6.4384565 4.8921165 -6.8229804 0.88665825 10.994401 2.5519476 1.3447396 1.6907665 1.2997181 -4.2782526 3.2661839 2.3271558 1.7539513 3.9608088 -6.7913065 -4.990373 2.4918828 1.4404243 -1.046226 9.79489 0.13316834 -5.885995 3.5453875 -1.0852056 9.362242 8.992527 -3.5319152 -10.029909 -5.2076983 5.6436157 -6.4254656 2.3841827 -8.962933 4.5565715 -4.36857 2.514573 4.2983475 -4.8524003 -2.8491611 -0.10080996 4.2203918 4.038727 5.4173574 3.7949352 1.0290023 6.6506352 11.90414 13.0734 -3.9207685 7.9027104 -0.45885634 4.613377 -2.6725447 -9.039575 -4.5792327 -5.488062 4.228845 8.69895 -4.633152 3.647694 -1.1353755 3.5417538 -0.51992154 10.660423 1.6514854 4.391291 -5.886203 7.1076264 -0.29202703 -0.99196434 -0.5414415 5.730091 2.0927582	2,4,5-trinitrobenzenesulfonic acid is an arenesulfonic acid that is benzene with a sulfo group at position 1 and three nitro substituents in the 2-, 4- and 5-positions. It has a role as a hapten. It is an arenesulfonic acid and a C-nitro compound.
1812	-1.0953313 2.6622016 -4.076776 -1.5522715 -0.87527925 -7.2820344 -6.2486544 2.7010922 -0.7203381 3.906302 7.0922046 -8.365494 0.24621727 11.707258 7.4052587 -1.1967827 7.0434594 1.5699092 -11.861114 3.1450233 -3.1261702 -8.330135 -2.2400935 -3.5078032 1.0499908 0.48021927 -1.9183409 10.776418 -0.3521191 -4.542789 1.5096936 -3.4166865 4.320752 5.44106 2.5278087 2.5934758 0.54423976 2.7151406 -0.87574995 -4.4109154 -2.7997077 3.0310922 4.756343 -8.734829 1.4539998 -5.248694 7.0497084 -3.9380674 0.59483343 6.410503 6.740284 -2.7693422 5.9997234 4.528488 -1.9908962 4.7679076 -7.4971647 -3.0901968 -3.5218093 -1.0803808 1.4648079 -2.7602124 -4.459051 3.1321874 -1.2327683 -3.2563157 3.759799 4.353307 -1.55972 3.2213106 -0.4486121 -0.7649577 -1.8621237 0.56006706 0.9352634 -5.46007 -5.4935775 10.262805 8.795675 6.4450126 2.4965637 -3.6290982 0.22770101 2.0476933 0.7042945 -3.7277677 1.3545455 -5.845541 9.888315 -4.2005796 0.7446582 -5.80409 -1.1475885 -2.2817411 0.22010446 3.1556144 0.711698 2.3745604 -6.4542394 -2.703854 -1.0187292 -9.900877 -8.506862 -2.2280135 8.403807 3.8847053 -0.8103919 -6.2086864 1.6151248 1.4970365 -5.133147 -2.0461926 -2.3562143 -2.250167 9.3611765 -4.183752 2.4494977 -2.3058827 4.0116744 7.82415 3.2791407 0.3813336 -4.2434025 -1.0854172 10.296815 -9.663376 6.297758 5.922632 -3.7195373 4.666669 2.3082197 1.2966821 -8.650696 0.065279946 10.828547 7.3468056 -0.22542056 -1.7817545 2.8378432 8.335759 -2.7580097 -1.7298017 -0.9993275 5.0454197 7.961844 -6.4927382 -2.8018374 -0.10398927 -7.8807197 -0.7300285 5.7352653 -5.1072044 -14.432498 2.596568 -2.5336807 0.17762601 6.162362 0.4214904 -0.24735655 -7.798275 -2.3583841 0.5080194 -1.6699301 -4.36951 5.284389 -1.352137 11.577764 5.6769614 -6.1616774 -7.565187 -0.49473798 4.340602 6.1308784 -2.081701 0.46215206 -3.6505363 2.3273134 1.581456 -4.4801416 4.7853284 3.6424189 -0.113624796 -10.261428 -4.6600213 4.2152023 -1.25658 -8.692458 4.024297 -0.01991482 2.197144 5.6597314 -1.6043956 -0.1735792 0.1905697 -4.6312966 -2.1156201 7.2433014 -2.4424117 -0.55094624 0.1772442 2.370972 -8.780888 2.1387882 5.1487546 0.3899652 0.4156837 0.70515 -3.950828 5.148915 1.7693579 -2.1308074 7.5486054 0.9037507 -3.8282204 5.157246 1.4001155 -0.73760074 2.9177623 -2.1398625 -3.217977 5.210695 -11.163825 -6.4799094 -2.835753 -5.115345 -2.9796524 6.3998804 -2.6619148 3.2680707 -3.4482532 5.64383 9.260352 4.788905 -3.2086692 -2.2542007 0.9461496 -2.1753452 0.9381731 -1.5995579 -6.894447 -1.0384096 -6.1206217 -7.31463 2.0188863 -1.4417129 -3.809127 3.9239833 1.0040123 -5.185544 -1.1247987 2.6341467 8.2597685 2.4181678 1.525625 -3.2930348 0.7300815 4.9682035 -5.328811 0.16646942 -6.7744384 -2.3287663 -4.998028 -6.2382402 4.0012503 -9.358063 -2.2317688 -0.81122404 0.69394493 1.4780912 4.3134284 4.155697 -4.4590054 -1.1024698 11.226903 10.406892 -4.3947306 4.6394434 8.300279 0.018969066 -2.005344 -11.863041 -6.957325 -4.878454 9.219175 5.2712617 -5.3322983 -1.0794822 0.412936 9.077036 2.8130653 1.2996655 1.4169179 9.668037 -1.2695445 0.8647617 -6.603276 5.053823 -3.0703247 1.8689172 6.0769134	5-deoxyglyasperin F is a hydroxyisoflavanone that is 2,3-dihydro-2'H,4H-3,8'-bichromen-4-one substituted by hydroxy groups at positions 5' and 7 and geminal methyl groups at position 2'. Isolated from the roots of Erythrina lysistemon, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a polyphenol and a hydroxyisoflavanone.
3080560	5.3517675 7.0325694 -3.763815 -2.5662918 -5.1317945 -7.4751835 -3.9484541 0.7049617 2.6639996 8.10398 4.943302 -7.125126 -2.185907 10.315208 0.12131075 -0.17449099 11.469102 -2.1491532 -11.400309 6.6314087 -7.255823 -10.152028 -7.981344 -2.3755033 -8.36628 2.0103168 2.3289814 15.42519 -1.8728564 -7.070116 0.2491414 0.89964145 -0.41970116 8.572358 11.196811 0.9491817 -2.314609 5.3680058 -6.873129 1.6332319 -5.350542 1.9829776 9.964904 -1.5390096 -4.816974 -3.2809906 3.0365102 -0.68722904 -1.9299481 5.8879447 6.3230824 -3.3462503 6.219123 0.4137851 2.6549435 6.3970084 0.54592973 4.423712 -1.3066489 -1.419766 5.9101095 -6.8785486 -2.9358938 11.16573 -4.5843835 -2.8479538 4.170146 7.2825894 2.5603037 -4.3138885 -3.954929 4.504533 -6.559872 -0.52152914 4.346202 -6.1761703 -4.540341 9.533577 4.8608027 5.7044835 -3.7496507 -3.1916733 -1.2177749 8.693284 2.182397 -7.0606365 3.5144634 -3.4956307 12.352236 -7.3999424 3.764233 -0.6781891 -2.91607 2.4413786 -4.5590663 5.2168384 -0.99091095 1.2739546 -4.5071087 -2.7656608 0.7895906 -8.505598 -10.211422 -0.45133814 7.292597 4.792838 -8.215956 -6.4363093 -6.124748 8.871896 -9.721756 1.3298709 4.0967917 -1.0331933 6.948107 -6.0993056 -0.040740013 0.039178118 6.35424 8.547556 4.716865 2.640526 -5.66095 -3.1538587 7.6172624 -11.200513 11.42632 5.3786488 -5.7499037 7.993995 6.152959 1.6736968 -8.976703 2.1975315 10.676016 1.3778832 6.562448 5.101195 9.4685955 8.998828 -5.5909185 0.01882112 0.10342266 6.193817 2.963855 -4.3117104 -7.85141 6.291133 -5.626378 0.020923886 -1.2448971 -2.709857 -9.586625 2.312335 3.1598659 -3.180077 8.135769 4.1356173 7.2282495 -4.3123336 -9.7131605 2.6479964 -7.3618426 -5.0202103 -10.021226 -4.44252 11.496967 3.654706 -7.2862797 -3.4889352 -1.7614899 5.4522634 2.1319537 1.6841717 -3.256883 -3.4951234 2.5857148 10.433888 -2.9951437 1.8334774 -0.99427783 4.3641334 -8.366422 0.8258276 5.4359937 0.55378836 -2.45308 0.19794643 4.6912665 4.600773 7.7459297 8.538718 5.255104 -6.044545 1.230084 4.2166133 8.077203 2.2463942 2.572388 3.6267548 2.215935 -0.59695554 6.268053 8.620662 4.904819 5.031642 3.8363035 -1.2065558 3.2921755 5.8382325 1.6877068 -0.6504158 -4.373989 -6.543521 2.551572 2.999649 0.072909534 -4.6725593 -0.82753813 -0.6455029 3.1914222 -5.987367 -4.2670894 2.4785683 -2.7528875 -7.7379847 -4.746953 1.4719837 -2.3055897 4.6997557 1.702891 -0.14841127 3.181902 -0.48941377 0.89578784 3.492283 5.986724 0.44108218 -1.5406493 -8.235577 -5.491957 -2.7489426 -5.3433986 1.7123495 -3.6056633 -1.8681953 -0.77493024 4.2763996 -2.5529203 -6.498014 5.9922404 1.3925532 -4.3400908 3.325095 -0.5670462 6.5329523 8.407441 -4.7991633 -0.49581778 2.3792636 -4.6117344 -1.0769671 -4.9371324 1.300194 -5.6287966 -3.2213519 2.8895175 -3.300499 5.7455525 -1.8256509 -1.3400784 -2.340324 -2.03913 7.8054147 8.465544 0.30254486 -0.8008979 -2.2388852 -2.7345257 -7.93971 -11.490719 -3.4939952 0.76280606 1.2713917 2.697968 -8.836029 -10.711086 -1.543236 11.94607 4.0389137 3.486606 -3.0172458 14.301505 -0.40794203 -4.5444846 -12.634905 3.1956573 -3.6144989 3.4088638 6.4331264	7,12-dioxolithocholic acid is a bile acid that is lithocholic acid carrying two additional oxo substituents at positions 7 and 12. It has a role as a bacterial metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3alpha-hydroxy steroid. It derives from a lithocholic acid. It is a conjugate acid of a 7,12-dioxolithocholate.
52940144	2.228998 3.1549995 1.4483159 -7.354838 0.9689001 -5.260995 -1.8423434 7.430543 -5.866826 4.468296 5.249057 -8.109741 1.2714078 -3.738993 -2.6248238 -5.391631 -1.5112151 6.6049933 -8.740664 -1.3313246 -5.9807634 -3.928519 -1.1581104 -14.1041565 -2.5396426 9.449285 1.3312871 9.386805 -5.724748 -5.4257216 -0.31912872 -6.219683 0.13537821 6.371536 7.443318 6.6382794 -5.2237377 15.445919 -2.6768384 9.163558 -2.610424 -10.990843 0.007938933 -1.2925181 -10.659487 1.0453694 -2.6246881 2.7020056 -1.9844465 5.95258 7.924336 3.6231554 7.1468368 6.183584 5.103652 -7.5607886 0.9327482 -2.493975 0.91789615 -2.4432278 -1.7069546 -10.332738 -0.13324247 12.001304 6.1566663 0.7518242 -0.97119534 -0.8306972 4.4702272 -4.1022024 0.6793764 -1.5747609 -4.239648 6.0684767 -3.072235 0.05471684 -0.60565954 4.8199677 1.0295167 1.6681966 -7.6463795 -3.7618897 0.59913707 6.4204564 1.9741838 -0.20743112 2.6520996 3.7799191 10.080864 -5.692034 2.1995258 8.775998 6.3119965 -1.1650199 -0.1506839 -2.1384892 1.353448 -0.96814024 5.144819 7.5985737 5.8698254 4.82663 -5.4475207 -1.3169731 -10.28688 5.6037345 1.9944658 1.127276 5.407053 8.682339 -5.311832 6.8159494 -9.056816 -1.2527032 1.2762036 -1.1916159 -0.12560898 3.1792114 5.9181004 10.690432 12.828746 3.9330657 -7.221055 -1.2183263 3.2546837 -15.418643 6.7993035 10.588953 1.3536422 5.255529 12.253319 -8.5272045 -3.5460691 3.2434976 6.040329 -2.929945 6.0901327 2.257072 14.4393215 -1.1921521 -6.924304 1.6205978 1.0479754 6.5145288 11.136707 -15.186337 -5.3672986 11.610599 -8.49789 0.8503477 3.819903 -0.42826295 -7.386648 1.7143869 -5.548079 4.125688 6.7391043 9.826184 14.940097 0.0121050775 -11.091208 4.0176077 -5.4754624 -8.127147 8.0930195 0.3997255 4.445764 10.491887 -4.801012 7.567254 3.687095 8.169801 -1.6576154 0.6345402 -2.2600842 -1.5151737 13.42443 4.245093 -12.4203825 -13.988302 2.6371481 1.2435132 -4.7892613 1.5219514 7.302913 4.338863 -3.0918355 0.9056119 5.662182 9.777165 3.651521 13.744609 -3.3760045 -0.46215546 -2.7640748 2.455775 0.9754239 7.8997426 5.9179296 1.258066 -9.422281 -1.3442703 4.328352 4.1131167 1.6610047 -8.96063 1.4511372 1.3139842 0.75461054 0.51860803 -4.8904653 -0.28642648 5.9562936 -10.815299 1.3317783 -3.8552768 -8.050082 -2.5251462 8.985575 -3.837882 -3.619725 6.59394 -6.1160555 5.1497583 -18.76108 2.4497273 -4.3446765 -0.05479625 -8.086482 8.104696 -1.3654411 1.5675414 -6.691324 -4.051462 0.8504335 0.43487075 12.046821 -0.7535105 -3.5642157 1.7325516 -1.0755292 -3.973071 2.7474477 -3.2230022 3.2487717 3.6939592 2.5634727 -1.5799239 -4.5600123 8.463621 7.0423174 -1.5115434 -1.4386992 3.3498847 1.1043245 -3.251393 7.06346 -8.866133 -7.061942 -4.9630322 1.6494607 -6.8625417 -0.008591719 -4.959618 4.496762 0.20373282 1.0092363 -7.632857 8.445014 -3.1774433 -7.2996736 -3.5132718 2.7196703 3.8614106 -0.27149707 11.494358 -3.2635262 -4.530955 6.4857326 -5.6380124 -7.072701 -1.4725564 -4.2573595 -4.3403335 9.134965 3.7402554 1.7804259 -0.42577 7.139951 6.6623 9.43694 2.693756 5.2051816 0.72071564 2.9102726 -6.190912 6.530164 -0.6056398 5.9994044 5.294538	22-oxodocosanoate is an oxo fatty acid anion that is the conjugate base of 22-ketodocosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an omega-oxo fatty acid anion and an aldehydic acid anion. It is a conjugate base of a 22-oxodocosanoic acid.
13174	0.48233137 1.6984657 0.57342446 -2.399764 -0.93983185 -1.8946099 -2.1866093 0.7727357 -2.2155485 0.78022146 3.2806463 -3.8506083 1.1492738 0.05862558 -0.92206 -1.593622 0.335961 -0.31587726 -4.108026 0.46994188 -2.28063 -1.404049 1.3065052 -2.751707 -1.092453 -0.112293676 -0.117480114 3.8140032 -1.8980281 -3.3195324 0.84341824 -2.8023872 -2.0855918 2.7405648 3.3508081 1.6518998 -1.0774823 3.1390007 0.24794146 2.346142 -1.1967614 -1.2902915 -0.56352293 -2.836371 -3.7609117 -0.8374393 0.21618739 0.8406304 0.8842217 3.2741914 2.835191 0.50790524 1.4068426 2.0078387 0.9098791 -0.9550009 1.7550955 -1.0049369 -1.4240141 -1.3567065 -1.0708263 -3.7050197 1.3084829 4.848951 0.10928851 0.8899932 1.5936477 0.091346264 1.538008 0.14423549 -0.70564544 1.5357264 -3.77456 0.6338788 -1.0082988 -0.3001874 -1.7773309 2.2725248 0.75743663 1.5366659 -1.7722325 0.30789655 -1.2692173 2.6511822 1.3659148 -1.0845436 0.5781832 0.62725574 4.4705353 -2.0043132 0.25376457 1.0270848 0.61456984 0.65836686 -0.024639472 1.5199515 1.3155686 0.7921311 1.3522308 0.15957186 1.1949852 -0.5482737 -1.6796091 -0.3549013 -2.6269262 0.84630334 -0.08000104 -0.95236963 -1.2151196 2.8498147 -1.5727127 -1.4694585 -3.370862 -0.73512185 -0.09080365 1.3003554 -0.058658853 2.429687 1.4395442 1.7566985 2.6820178 0.2233834 -0.48887825 -0.11065097 1.1036111 -4.340004 4.076853 3.605434 0.444354 1.8873888 4.199934 -1.135886 -3.5531054 2.8267913 2.568715 0.11423597 0.2837035 1.7783474 4.7136135 1.8152608 -2.1424375 -0.12166597 -2.6879475 0.5138184 2.8883915 -5.1437526 -0.7932295 2.1338532 -1.7053667 1.1050773 -0.45631844 0.081402704 -4.3946614 1.4087651 -0.19086018 -0.5010764 2.0116682 2.9110296 4.494755 -2.0874174 -4.0611677 0.21457586 -1.7642026 -3.0389462 1.2691958 -0.85259247 3.3378928 3.3280241 -2.6896482 1.7459524 1.3879479 4.21762 -0.65604043 1.9482028 -1.4978808 -0.7518179 3.8464196 3.062696 -3.2873511 -4.6081743 0.79159015 0.28963217 -2.0461946 1.2046034 2.5568035 0.6197109 -1.9313434 1.4209626 0.76438165 2.4377382 0.67396384 4.649348 0.514024 -0.39049804 0.8503041 -1.4326135 1.9694341 1.7285746 0.80446774 0.9627793 -1.009014 0.03145668 1.1686143 2.3902438 -0.27963445 -0.15700476 0.840395 0.064345986 0.42286044 1.5986986 -1.5935829 -1.2824225 0.9134704 -1.6299881 0.123762235 0.9795022 -1.1585925 -1.428807 1.9157149 -0.038776703 -1.1937426 1.5641714 -2.5096984 2.36189 -5.0082755 1.4846584 -1.662968 1.0741794 -2.339771 0.92711806 1.8403428 1.2608423 -1.6158144 -3.081529 2.3946753 1.2623639 3.9089906 -0.6034643 -1.7510399 -0.36230826 -0.8650272 1.6915312 2.193807 -0.2740059 0.7669184 -0.20001477 0.58177984 -0.25024706 -2.002946 0.52514154 2.0403516 -0.01078926 -1.1037775 -0.59320754 0.8960862 -0.7471442 1.8910441 -0.21013346 -0.7826729 -0.50266486 1.6808107 -0.9890992 -0.98296237 -1.139823 2.6494687 1.5069734 0.3074698 -0.75146174 2.4016767 -0.4792582 0.24784549 -2.5912914 1.0630772 0.88063633 1.6703084 1.6733582 -0.218997 -0.616354 1.9652603 -0.89293474 -2.1136663 0.73561656 -0.3338067 1.5485272 2.5064032 2.0509644 0.72039086 -2.390568 1.519295 0.3759719 3.5406585 1.3024192 3.1480348 -2.8605857 0.43162715 -4.6167083 -0.4412122 0.0750448 -0.27458793 1.7978153	Sec-butyl butyrate is a butyrate ester obtained by the formal condensation of butyric acid with butan-2-ol. It has a role as a metabolite. It derives from a butan-2-ol.
6918554	-0.04776326 7.5865755 -3.1204052 -3.8617399 0.1934481 -5.4775267 -8.026151 4.971047 -3.190809 2.145688 6.940045 -8.6170435 2.4172385 12.352346 4.6964865 -1.6455458 4.993438 2.2322404 -13.289176 5.686733 -8.035286 -5.972701 -1.6983767 -8.646394 -0.34260583 1.742003 0.8157696 10.959963 -4.361049 -3.953145 1.1085343 -3.0201676 4.4466023 6.6965265 2.957778 5.6860647 1.9137707 4.5659475 -2.1592104 -1.3567449 -2.59487 0.25120574 1.844398 -7.504432 -0.8339075 -2.8812964 8.439976 -3.538581 0.49329904 7.6628833 6.7497816 -0.70692986 4.0376406 4.7348633 -1.083279 -0.87965816 -2.1265671 -4.569202 -4.4223137 -1.9700662 -3.268502 -0.9991755 -0.2076228 4.3649664 0.6115036 0.050460055 -0.9295258 2.0961351 -1.6511528 3.1452928 1.6718386 3.1195123 -2.594899 -0.7168303 -0.73502815 -1.8653368 -5.5077777 8.957212 10.523766 9.461706 0.20321321 -3.5332026 0.94819504 1.9298823 -0.46702844 -2.521776 2.0859423 -2.7123547 12.662641 -5.391737 -0.720631 -4.340602 -1.155345 0.55296814 1.7024002 4.7073255 -0.8743212 1.024571 -5.9099827 0.80833554 -0.997674 -6.924383 -10.594594 -2.7783823 5.9792724 1.1634183 0.22099254 -4.7524147 0.09535239 3.199512 -5.104721 -6.1869326 -4.073463 -2.122427 9.452185 -5.2975087 5.05323 1.7059115 2.844512 9.630343 4.5129857 -0.5096269 -7.7532463 -1.5623107 10.54636 -8.475989 9.11215 6.8626227 -1.3788158 6.6593966 9.68667 0.9085668 -12.080927 3.0207517 13.268652 3.7054434 -1.3306217 -2.1981144 6.239828 10.166203 -5.179735 -2.5597153 -1.216837 6.1236854 7.750642 -8.894089 -3.090162 2.6632996 -9.526829 4.0485263 6.9144177 -2.6449096 -17.664259 2.3208241 -2.9490383 -1.1566815 8.614847 1.6209053 1.3398149 -9.506999 -3.8489058 0.11861329 -6.93435 -7.3686237 6.7219563 -5.309943 9.802132 5.712999 -3.2983916 -2.9918542 -2.8437388 2.410202 6.6074657 -3.194506 1.2713165 -1.813453 4.4540854 3.3343854 -5.102238 0.47585773 7.591193 -1.4041616 -6.877526 -1.120032 7.3396897 -2.9973865 -5.689923 2.9550753 -0.84402853 1.9850233 6.726362 2.1327965 -0.5932944 -1.3692085 -5.955157 -0.2698796 3.3144293 -1.8004341 -1.5615516 -1.8142029 4.3751774 -10.9828615 4.968668 2.6846387 0.69977874 2.8093054 -0.74809265 -2.8021097 6.7685547 3.233682 -1.5134609 8.450362 3.4772673 0.86481106 5.47819 2.9776225 -2.9719055 2.9410486 -1.686511 -3.7180166 3.3494592 -8.419459 -6.809366 -1.1026131 -10.091457 -1.936219 5.415525 -4.261849 1.1547718 -4.9867992 2.9466941 7.8451605 2.6807036 -4.160963 -1.7145774 1.1922121 1.2066996 1.3885633 1.8500501 -1.0053079 1.6787188 -8.035307 -3.1486473 -0.85412484 1.3834777 -1.8461958 4.3643074 0.7444667 -2.3666687 3.5074286 4.387858 6.609554 5.028352 1.051095 -5.2164764 -2.478288 6.167551 -7.003664 1.107195 -6.883445 -0.022211313 -3.6832159 -8.299597 3.9164379 -9.516414 0.8272482 0.86318517 -0.2533878 4.3310347 3.990478 3.947528 -2.9793332 -1.3220459 10.057765 11.185931 -5.3555493 3.8187609 3.5392344 1.1241412 -3.2615142 -10.157978 -9.132307 -6.4282284 7.184198 7.3277707 -5.8920364 2.3313577 -0.20878008 9.182507 0.6224075 1.6053823 1.1580148 10.001907 -5.0851283 0.5966344 -7.290047 2.3846078 -0.75278246 2.0015526 5.540679	Indacaterol is a monohydroxyquinoline that consists of 5-[(1R)-2-amino-1-hydroxyethyl]-8-hydroxyquinolin-2-one having a 5,6-diethylindan-2-yl group attached to the amino function. Used as the maleate salt for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is a quinolone, a monohydroxyquinoline, a member of indanes, a secondary alcohol and a secondary amino compound. It is a conjugate base of an indacaterol(1+).
42626443	3.636126 13.001238 -11.723027 -11.7402725 -8.369226 -7.6030703 -8.291414 10.364613 -0.8605793 12.800897 8.161332 -26.933512 -0.46701133 14.891341 4.067752 -14.748236 19.268412 -1.1169525 -25.201466 2.6442235 0.1723549 -21.561523 -9.4363785 -9.682474 -9.595741 14.113678 1.4745452 21.641245 -8.804923 -23.894869 -5.313341 -0.9230885 2.2724955 19.744272 10.210482 9.20642 -7.9078803 19.427656 -0.62708676 9.748007 -9.895426 2.676137 8.364056 -17.921467 -19.474474 -0.017447196 -1.422455 0.0897145 -3.735075 9.703412 8.150437 -8.021176 10.394342 16.29281 8.858209 12.673476 4.148964 0.29665506 -3.092315 -4.540728 17.625303 -15.664391 -3.4080062 19.476952 -11.248078 -9.277135 9.635699 18.285639 2.1878467 -3.812795 3.062603 5.5275826 -25.149868 -4.5800734 2.9425287 -8.308447 -3.66997 9.143585 11.443946 16.227182 0.05336065 -13.140932 -2.5922456 18.08039 5.1497474 -0.6809574 1.2853367 5.6595793 9.879773 -13.2972145 -7.0448823 6.693065 8.066428 -1.6646752 -0.7123961 10.731485 4.581396 0.7737353 -8.350629 -4.031574 3.7998466 -24.086975 -18.51706 -6.537342 2.0325527 5.5480375 -0.76621187 -12.562655 -2.7835443 19.360838 -6.821684 9.3093 -17.01882 -11.415538 7.6526403 -3.9345515 8.847592 -4.3345294 2.7783642 21.666883 10.37141 -1.7581183 -10.229261 -4.1581755 6.5900455 -20.713238 20.979546 5.0486298 -4.6570563 16.250504 11.560599 -8.251664 -12.791693 0.52737033 24.35192 7.356933 5.5261755 12.618375 38.63161 17.965952 -13.2847 -5.54058 -4.8060403 11.599047 11.750473 -26.767302 -15.569047 12.73133 -15.660065 5.1713815 -0.34476787 -3.6470892 -35.07377 -0.38294458 -2.8544095 -0.78431666 22.246588 22.024504 23.732605 -15.830559 -17.920969 7.7366815 -8.739171 -12.735083 -2.0269804 -7.2507596 22.23505 12.99783 -11.356516 1.721846 1.1365901 5.3904285 7.904554 3.4789703 -2.0269723 -7.585222 13.887937 18.297546 -5.1465015 -0.39020702 5.453521 -5.577603 -17.259241 -6.7862587 17.146715 -1.1707126 -25.11084 16.25903 8.316624 9.5839205 28.107098 17.9233 0.5472952 -8.643896 -0.33040982 3.5496833 15.595289 1.8220477 10.323709 -3.6874475 -13.003867 -3.415112 5.0360684 21.15922 -12.493049 -4.738086 11.914626 -3.3400278 10.030347 10.911406 2.5470886 20.603363 6.870571 -14.554898 21.572517 -3.5926676 -9.452669 -3.9163384 12.0689535 4.548213 7.9032507 -7.663468 -16.992058 13.298975 -24.72799 -6.6865377 5.1873665 2.0476341 -1.4355751 -2.0780444 4.1445427 8.290891 -7.9366627 -25.012037 5.901171 8.811295 23.005085 -3.6264706 -2.1233873 -13.781049 4.0102205 6.3359466 -16.33619 6.817742 -7.349578 -18.692802 4.085322 8.671823 -4.467133 -5.5394726 21.183819 5.7193995 -16.045433 4.62314 1.0941712 10.423072 21.842937 -7.031629 -1.9530256 -18.27691 -1.7739279 -20.492687 -10.314976 7.808084 -5.784194 6.994434 7.342107 -5.6557307 4.06781 -12.114909 -9.490171 10.652083 14.55951 18.4729 8.795395 1.6206099 -3.9886975 6.1380243 -9.512395 -13.1556835 -15.875564 -0.40941322 5.778185 -6.333848 7.582954 -8.14583 -9.001718 3.1876335 21.376371 -6.487813 19.081858 -6.154832 24.89326 2.100144 -6.751604 -24.929634 11.291353 3.4561963 15.666045 18.752392	Cob(II)yrinic acid is a cobalt-corrinoid heptacarboxylic acid with 8 methyl groups at positions 1, 2, 5, 7, 12, 15, 17; -CH2COOH groups at positions 2, 7, 18; -CH2CH2COOH groups at positions 3, 8, 13, 17; and divalent cobalt centred among the four nitrogens. It is a part of the vitamin B12 structure. It is a cobalt-corrinoid heptacarboxylic acid and a cobyrinic acid. It derives from a hydrogenobyrinic acid. It is a conjugate acid of a cob(II)yrinate(6-).
624123	1.6691546 6.2383842 -1.7476337 -4.006131 -1.2646198 -7.5570607 -4.0580225 4.2862973 0.7422389 1.9522969 7.391673 -7.8324766 0.2052152 7.13959 1.1971645 -1.5964885 4.4690566 1.5863019 -6.9806805 6.076671 -6.5936337 -5.7372546 -3.8513484 -5.0412283 -0.56530565 -0.77847683 -0.27088034 7.674038 -2.8180277 -3.4145162 -1.5612624 -3.9502912 2.2298439 3.0582368 1.552725 4.9622593 0.09931067 3.6642172 0.22020519 3.509024 -3.745407 -1.9225333 0.8379226 -3.3342319 0.056430608 0.1698452 6.795464 -4.046973 -2.5455625 2.234269 7.60344 0.10853702 2.8679085 6.225865 -0.6763043 0.8762552 -0.41354278 -2.8099632 -4.054559 -0.3844358 0.0898236 -1.8383142 -2.4816704 -0.022156354 -0.31792194 2.6819415 3.2518675 3.463887 -0.5817573 4.348963 2.4419582 -3.3825774 -0.28191617 -0.037317142 -1.2451366 -6.579575 -2.6178772 6.09294 10.492153 5.0966406 -1.7638158 -6.338428 -2.1455672 2.5055563 3.4658139 -3.4715326 -0.28552198 1.6803844 9.231651 -3.8104055 -0.78237575 -0.6845148 -1.7983434 1.7109472 -3.6463337 3.7249317 2.9455066 -2.2612448 -3.3707674 1.601419 0.81370974 -4.5385804 -6.969883 -1.6906072 -1.0215766 -0.8349458 -0.3447827 -5.201171 0.6301842 3.184274 -6.0475774 -1.4051298 -2.0419295 1.2412854 3.5545828 -1.2956077 -1.8846264 -1.2230191 3.3250406 5.4297767 4.2210298 -1.1244212 -6.5218067 -5.0782166 7.0284753 -5.683814 7.971141 6.0841107 -1.4379013 4.410863 4.048384 -2.1965837 -8.496482 4.058907 7.779918 4.6024656 3.4357736 -2.00744 7.214941 6.165292 -1.0972537 -1.8688426 -2.6559882 5.0172296 7.514385 -4.6831293 -2.4474654 7.265889 -2.1949346 -0.5208339 4.7088723 -3.149218 -9.092236 -2.2229924 -1.7111359 0.6934118 6.9994164 1.762444 0.31918788 -1.7789098 -5.339634 1.4522241 -8.605944 -2.9471521 2.7689316 -6.78961 10.139197 3.9027042 -5.1787977 -3.7664623 1.5530742 1.6588529 7.127203 -2.8069649 2.4659169 -1.3699753 6.024579 4.111271 -4.4078474 3.65832 4.2319984 0.6436057 -6.3670077 -2.3397343 2.589295 -0.8697311 -4.843458 6.9350047 -0.27829626 1.6930801 6.0710487 3.0292552 3.0682507 -1.5703452 -8.066488 -0.27997363 3.0114343 -0.7281961 -1.3548495 -0.9023227 -3.117274 -8.4597025 3.7325845 3.9760811 -0.21872261 0.92420673 2.2160993 -2.0753438 2.5411043 5.2314286 -1.9918066 4.105922 1.914632 3.7148294 3.5527806 -2.218415 -3.1499124 -1.5358964 -2.0582933 -0.12221042 3.4061925 -3.5797012 -5.7564073 0.71937275 -5.519719 -2.727265 9.134836 -4.5340066 -0.2979738 -6.390702 3.247058 6.4031024 1.9540093 -1.7217584 0.3863239 2.052402 -0.26190323 0.8707656 1.2469344 -0.067441106 0.75562185 -6.82517 -5.8151727 0.7383541 1.9045603 -2.8232064 6.6724706 2.5095015 -3.9661028 1.6277542 3.228067 7.4968066 4.1903505 -2.8498363 -7.1214066 -2.3276875 5.6179357 -6.3420143 3.8604238 -5.68241 0.9021168 -5.217827 -0.9254664 1.894254 -5.7290807 -1.996009 0.43259528 1.7671798 4.290412 2.913351 3.7493615 -0.22228092 3.1606758 10.966697 9.649387 -3.1500294 3.2984884 -0.57697994 -1.4469514 -3.5798461 -9.987173 -4.545531 -6.9620457 2.7617023 6.70953 -4.2562933 1.4482579 0.11563702 4.2804074 0.33874175 5.7205963 -0.0072766095 6.745212 -4.0698447 4.311228 -4.9366636 2.5566719 -1.5991939 2.5509925 3.6920226	1-((4-hydroxy-5-iodo-3-nitrophenyl)acetoxy)pyrrolidine-2,5-dione is the ester formed between N-hydroxysuccinimide and (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid. It is a N-hydroxysuccinimide ester and a member of 2-nitrophenols. It contains a (4-hydroxy-3-iodo-5-nitrophenyl)acetyl group. It derives from a (4-hydroxy-3-iodo-5-nitrophenyl)acetic acid.
56833962	-0.6658428 6.826996 -2.1285362 -0.7903145 -3.8404288 -10.247535 -4.7714677 -0.48414928 7.1346083 6.870533 2.9451258 -6.967104 -5.25152 13.32106 3.9072032 1.0407418 11.664029 -3.6329336 -18.449114 6.299796 -2.8122954 -16.047121 -7.135881 -1.166049 -7.4423633 3.3545709 1.4880794 11.370867 1.8384993 -7.319702 1.9753454 -2.6511452 1.273975 8.810873 12.49845 1.5320519 -2.3853676 5.4679084 -3.7041967 -1.3803235 -7.1290445 3.2386208 6.9447513 -3.052215 -3.4748757 -4.7386293 0.7531905 2.5855916 0.08063315 11.660449 7.513898 -5.312979 8.571872 -0.25916243 7.31092 4.064845 -3.8896854 4.7194476 -1.5202086 -1.0027915 6.9571643 -6.502258 -3.5681875 8.796057 -4.30925 -4.086649 5.16244 9.567165 0.2830544 -6.3193903 -3.4925666 3.1276753 -8.995284 1.170086 4.0372405 -4.3990593 -8.086353 11.872741 3.1367543 4.9499493 -2.3511071 -3.7548852 0.78645587 5.427277 0.8707161 -3.4170172 6.8452764 -3.1258597 9.978735 -5.001366 2.0465171 -0.06225726 -0.07172939 0.3400682 -3.509227 1.9809029 5.3263025 5.997365 -3.4113224 -5.962947 2.4608455 -6.921497 -11.455504 -0.31622177 11.610036 4.0004773 -1.6992737 -3.5398555 -1.142328 5.0101566 -8.800232 3.2762284 2.5203803 -3.8516424 11.628856 -7.2129703 -1.5969584 0.7051358 7.683154 7.1163583 6.000635 1.0793 -7.982138 -3.6364565 8.077311 -14.421071 12.467489 4.4026327 -7.492111 9.1522875 2.827754 4.523647 -8.194201 5.7889547 15.968561 5.1990714 5.740826 0.83261395 9.781153 12.401281 -4.71705 -0.8081888 -1.0952518 2.3700163 10.582435 -4.4121 -6.8735595 7.0169396 -9.466894 -1.5374987 4.26556 -1.0541425 -13.673242 2.8670871 1.5408933 -0.31979775 12.944409 4.798199 9.749289 -7.2354403 -10.127306 3.1154597 -4.869846 -3.0597363 -2.8294501 -0.4472513 17.462555 5.9373126 -11.353922 -4.43045 3.7495332 8.408454 4.6913705 0.7054218 -3.6342273 -2.927275 4.2055454 9.715528 -0.27511057 4.3973746 -5.9145594 2.4990294 -10.5700655 -2.155007 0.97288406 -3.035604 -2.8866167 0.2320447 4.601701 0.8108036 5.764117 4.795903 2.1255207 0.30609152 2.3146029 3.3549821 6.1129184 0.07640904 1.6446192 3.963149 0.87875 -3.2283065 3.2205591 10.817046 3.1804602 2.5049183 3.33115 -2.988654 4.1333003 5.4272795 3.023941 1.9342184 -3.2768934 -6.942165 -1.6394745 4.187172 -1.1533971 1.5409625 1.4206345 -3.790529 1.3088334 -8.926636 -2.9805672 5.273254 -2.6282926 -10.602634 -3.4562879 0.9214117 3.1234272 0.7596081 4.484143 2.9116364 3.9833572 -0.19160843 -1.7284188 1.1170352 6.8269644 -0.33074 -5.3260555 -7.2995105 -6.279453 -2.2588804 -7.220348 1.6155572 1.0473953 -2.6760094 -0.34579384 0.71644294 -3.1087286 -6.8599195 4.399145 2.9079137 -7.2195797 3.7536235 3.5924823 7.329563 4.4259553 -6.8130875 -2.91747 2.6917384 -6.3417106 -2.6113846 -1.9486665 1.3860978 -2.9799178 -3.2874894 4.632767 -0.45136887 3.28806 -0.40628418 1.0514854 -1.5469012 -1.560791 5.1706133 8.972224 4.614978 -0.018525183 0.2334274 2.1447842 -1.057419 -7.7884865 -3.3725991 0.94735277 3.0155203 5.005835 -7.143234 -8.827116 -0.80631983 9.971826 3.7793381 0.31671476 -3.929633 16.483782 2.0907693 -2.0011044 -14.206476 5.3731847 -3.8337228 3.0655663 7.5188265	Yadanziolide T is a quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 15 and 21 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as a plant metabolite and an antineoplastic agent. It is a delta-lactone, an enone, a pentol, an organic heterotetracyclic compound, a quassinoid and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane.
71768078	35.014965 87.8308 -16.314997 3.0198324 20.082846 -97.62429 -24.60825 62.966076 58.62045 32.456783 43.738216 -65.63176 -10.887531 96.656296 13.086309 -13.391025 35.756073 1.6278005 -142.1278 68.92097 -48.60474 -56.375698 -77.44096 -28.89926 -58.987896 -1.1381366 -15.76865 65.4556 -8.8698635 -57.887585 5.806793 15.311794 21.331877 44.328594 83.21473 6.457057 14.953735 46.677845 -3.814598 -40.48322 -30.698624 39.17102 -2.7027676 -26.895296 -54.9285 -4.6614513 23.189676 3.302734 10.298147 24.133394 64.12416 -34.152992 30.01768 37.930477 46.149498 -31.903015 -18.962002 -30.643742 -55.19006 -29.218275 16.015257 -14.776838 25.649664 55.470264 -38.982525 -4.4563613 6.0054417 31.50204 24.582842 -1.1577381 7.3607755 17.634972 -68.64047 24.256077 -5.2780733 6.911446 -75.924515 67.88504 32.8868 35.433666 -26.32114 -52.899017 22.576178 29.198402 -23.376106 -9.3959675 64.91305 20.113499 57.385777 -58.87411 -19.494293 -15.149848 19.742819 4.856433 -34.740616 5.5863566 46.917297 -22.512903 7.2093396 -14.942787 11.213872 1.5400546 -76.000694 -9.526842 41.99645 -3.6698334 30.89005 -28.720749 7.500399 71.44156 -52.16069 -12.697052 -15.530542 -12.809846 84.64261 -22.751543 1.2242764 -3.352993 68.28723 40.629875 64.096985 -10.457713 -119.53696 -12.224749 62.44745 -79.027756 115.05984 44.810513 -13.481817 69.35126 36.35514 18.109745 -88.49845 77.77406 127.7574 10.64135 58.737026 7.8012705 65.553 88.53191 16.927464 -19.952396 9.223386 43.83957 113.500496 -25.674835 -27.97213 111.33789 -79.20886 13.928962 74.64173 10.415901 -120.52788 -12.680132 -22.93494 31.316513 92.266624 71.47001 63.574436 -49.243267 -49.246086 -19.628025 -119.483665 -17.757029 13.6640625 -59.302116 144.76167 43.58841 -49.81602 -21.580614 31.938879 1.5698302 66.08015 -35.407124 11.041534 -19.690672 71.08087 21.535923 37.187572 41.79793 -12.178708 5.967425 -12.987899 -19.401037 57.15851 -21.194084 0.5193645 -26.097736 8.714548 -33.545605 67.85417 10.962449 3.6124632 -11.637901 -28.154186 43.023544 -8.249529 -34.98712 -26.664682 4.179094 -6.853328 -46.2331 38.09698 52.766323 48.80256 31.529358 12.651306 -48.856735 40.008026 46.926487 29.29778 23.788662 -16.743645 48.954258 -7.147268 48.91537 16.83255 37.33786 9.913028 -32.50327 -20.645527 -102.43956 -32.04168 15.0024605 -51.338844 -58.74359 -30.073732 -33.56897 25.65014 -33.838257 9.470798 44.127934 6.138255 9.556974 -26.166658 6.0295987 64.016785 -3.984468 -10.256462 -28.310513 15.8107605 -50.597122 -35.412334 -4.985198 28.421135 -17.380592 16.82346 -31.31827 -8.208531 -13.683151 40.25191 37.347633 24.825827 -0.19073822 3.998906 58.16937 -7.257176 -95.18958 -28.18392 -13.093652 -26.702286 -15.19512 -27.683842 19.296558 -1.6249954 -28.404354 11.381242 5.057753 2.801234 6.050006 12.524132 33.696453 34.858036 -32.23565 93.27641 22.969511 27.829443 -54.483395 -2.8384936 12.227886 21.811207 -57.37091 -24.96991 11.120057 22.009771 -71.3516 -11.463974 -38.285545 24.68318 -23.645258 -0.7759369 -36.540596 85.61342 -28.540228 7.4495363 -54.623085 -25.184683 11.59663 -2.1571794 28.799784	5'-d[CTGCCTTCAG]-3' is a single-stranded DNA fragment comprised of one deoxyadenosine, four deoxycytidine, three thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGCCTTCAG. It can exist as a hairpin structure, 5'-d [CTG(CCTT)CAG]-3', consisting of a four-nucleotide loop (CCTT) with a stem of three base-pairs, C-G, T-A and G-C.
46906084	-3.0156384 5.680421 3.5641904 -0.651453 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084927 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373111 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.6094607 6.555418 -1.2270783 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769293 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.0960956 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.7920923 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169586 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135213 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.024249 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.6317581 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.4117332 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298003 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615678 8.7298975 -7.987284 -4.9175014 -3.1102662 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	Beta-D-GalNAc-(1->4)-D-Gal is a glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 4-position. It is an amino disaccharide and a glycosylgalactose derivative.
6336615	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Tellurium-125 atom is the stable isotope of tellurium with relative atomic mass 124.904425, 71.4 atom percent natural abundance and nuclear spin 1/2.
126456449	-6.406789 61.871002 17.352983 -8.734779 -3.5040488 -110.53087 2.3694751 2.1208336 56.442276 20.30175 1.8429039 -27.096195 -54.469902 35.927856 18.631998 -6.0996704 29.864464 -33.627842 -137.37137 68.36769 -39.735752 -83.01228 -64.18456 -32.051037 -52.158722 22.0456 11.201981 41.915485 4.6186433 -33.314186 17.271515 -17.978632 10.939962 53.462017 97.05506 2.7773514 -26.47361 62.07429 -1.4845548 -0.9084097 -64.90506 23.0242 -8.010576 -3.4624093 -26.499796 -4.274924 -6.818699 37.70993 -17.377598 107.0435 42.80675 -16.914846 47.598618 8.682545 71.44366 7.164134 -13.232859 56.16517 -23.716343 -18.850027 21.744165 -46.590115 14.942163 53.855915 -33.16664 -7.4406424 33.94095 21.467133 1.8711675 -31.868774 0.74316394 32.573597 -56.445137 21.863031 0.9284022 -26.633377 -84.25178 69.117516 1.5484054 25.931232 -56.041485 -41.334835 -20.234915 19.830683 31.519077 -22.00623 49.996185 21.065641 58.518547 -20.01685 -5.307435 -11.792746 -7.292379 13.654149 -14.628999 -12.148623 41.654583 6.160188 1.0932925 -14.883582 59.609035 -3.6586885 -71.73242 -10.813764 48.853233 18.125044 -7.616745 11.738514 6.429325 31.9317 -39.93028 22.24763 13.780566 -8.602194 88.11237 -47.75122 -31.570614 26.776157 58.97189 39.98567 45.603123 23.13895 -79.748055 -18.442627 34.058456 -105.232346 87.20548 57.091854 -68.27377 43.14843 5.536328 19.29572 -70.99199 84.913574 124.48157 16.696451 27.444803 -12.351881 92.28235 68.45065 -40.359413 -4.6626315 18.659262 29.469307 116.52962 -55.06901 -40.651855 94.41809 -66.086205 12.491649 45.43845 29.185211 -52.456417 17.89592 -0.76956725 41.79433 108.525795 64.77155 98.961525 -28.34064 -93.680824 -1.5995209 -51.058235 -3.9495554 29.08925 -17.780256 154.6768 32.646553 -55.46918 1.062559 42.055614 56.72392 45.9383 -22.7505 -20.218771 6.33359 84.21157 71.29555 -23.920218 -14.458111 -56.895927 2.2489831 -60.810886 3.389854 19.164045 -9.255469 23.248995 -37.99243 29.240124 -0.21842052 40.957336 39.485607 15.543771 29.853926 3.8876762 42.32333 22.137701 9.828065 11.659617 6.607925 -2.2339592 -2.960853 38.505077 75.06769 38.614693 -5.1490207 -9.789477 -2.7996182 -0.7885426 44.66807 19.043861 -13.539261 -42.676815 -20.774323 -21.541733 43.90926 -12.862187 2.8612702 35.205975 -27.142147 -10.169302 -11.154145 -3.5867448 59.81834 -41.13394 -56.214005 -54.1953 22.788813 15.864784 28.729555 4.5986495 22.28085 11.049745 6.0280457 -2.1058898 2.388204 64.24113 2.8962479 -74.75354 -41.125305 -13.477262 -10.555297 -6.017518 -9.58275 57.452366 3.708252 0.07939607 -36.29509 -13.9909525 -10.041108 28.811682 17.877476 -29.471535 36.048645 34.38595 42.015976 5.5057144 -87.37428 -28.649078 24.655115 -37.563953 -33.003277 18.018246 -5.962338 22.527521 -26.80516 42.57806 21.30165 51.46132 -18.668919 4.87153 10.547632 -2.59165 -4.896795 90.04862 84.84775 -9.9961 -45.234715 30.3384 32.9827 8.35116 -20.341223 8.529025 3.197557 57.709282 -50.072285 -38.895645 -16.755394 62.98862 11.873531 28.814413 -44.686596 101.41644 -19.801638 18.01503 -86.68955 -19.106907 -25.920918 47.21001 28.020803	Alpha-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-alpha-D-GlcN6PEtn-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 25 lipopolysaccharide (LPS) core region.
10439250	-2.949618 3.3720078 -5.597023 -2.091219 -4.0416846 -14.023415 -9.574265 6.329243 3.0326688 6.1691136 13.945718 -13.798528 -1.9285003 24.949444 15.136987 -2.7190757 20.049217 -0.20275402 -28.185057 6.896551 -8.672755 -16.495626 0.07054305 -8.267225 1.1517794 -1.1820785 -0.39779907 22.369501 -4.2364345 -5.711023 -0.15427531 -3.3903723 10.531534 9.8890915 5.463931 6.7618403 2.9617925 5.334177 -0.08816336 -6.214662 -1.0933559 3.586032 1.7916284 -18.316286 5.147865 -5.912199 15.387658 -8.072208 5.313496 14.6563835 12.139034 -2.1265311 12.312608 9.696035 -1.5766809 9.090307 -13.913655 -8.037676 -6.7540245 -5.644327 3.2543378 -7.2499914 -4.8281307 6.6342363 -1.6684896 -4.2613764 6.9450154 8.340828 0.2415413 6.8867064 1.641954 -6.0927496 -4.5936594 3.121424 -1.3428568 -8.434682 -10.119722 22.488405 17.69638 13.577393 0.82596564 -8.074375 2.0142157 2.3398943 2.6443722 -4.32035 -0.099877164 -6.7036934 19.769705 -7.80279 -0.7844243 -11.734817 -0.8069041 -1.5574193 4.1581616 5.7880692 4.59139 4.5177073 -7.9752455 -1.2956277 -1.1997446 -15.828627 -13.435445 -2.4545932 12.456087 5.6954627 0.042567134 -6.721314 7.0378804 -1.5275251 -12.41822 -0.8313346 -6.8874693 -1.3685633 15.727777 -8.714301 -0.6226238 -4.9989324 9.575884 17.01642 8.771242 1.8289495 -10.596974 -5.253911 15.858221 -17.450956 12.498771 10.185648 -11.53137 10.8882885 5.6129513 2.4094543 -17.359543 4.562084 23.272705 12.189888 -3.6309965 -5.951021 6.0780973 19.287998 -8.446559 -7.1270022 -3.306987 14.096271 20.83965 -13.454972 -3.6261814 3.1188135 -14.463966 -2.5610993 12.836497 -8.374609 -29.810879 7.8239813 -7.637781 3.5417783 11.338217 3.8233612 1.1258597 -15.342824 -5.28008 3.4663026 -3.7146032 -11.459793 13.795934 -3.5072863 23.648739 12.33552 -10.035996 -12.160626 1.5799813 11.464943 12.201952 -4.3525596 2.1617918 -3.458305 7.409603 3.6748233 -7.330956 8.571505 7.623874 -3.9545963 -17.288244 -6.854217 6.1125283 -3.647583 -13.811052 9.463577 2.5318363 3.2093987 8.970582 -2.5681121 0.41006887 2.0123115 -8.045375 -0.94828016 9.198136 -6.306782 -4.18084 -1.1887954 2.786798 -16.559372 4.1648026 8.407908 -3.8248568 0.5468503 -0.8282008 -6.5214577 9.92538 2.423129 -4.700327 12.5199175 -1.3469396 -3.8382833 7.0722036 3.53891 -2.15725 9.848807 -3.7956226 -5.8230968 5.8486037 -18.602152 -9.875347 -4.285925 -11.212573 -7.51128 13.4717045 -4.7669225 8.814283 -7.429186 11.992323 17.570648 8.967521 -2.5002873 -7.8646765 -1.901863 -1.7573496 1.7666168 -3.370988 -12.059039 2.145313 -11.964818 -12.411754 0.68430793 3.4375257 -1.2756139 6.8462753 -0.1161896 -9.107653 0.67498565 4.346776 14.8018 8.721179 2.690259 -8.965264 -0.17156705 7.187297 -13.918967 3.6898768 -11.7590885 -2.2459533 -7.0869694 -10.170423 8.559533 -15.41074 -0.55432856 -1.6813927 0.1173368 4.1319876 10.096639 11.99113 -9.968455 -2.341061 21.727571 21.520529 -4.672865 7.7965918 12.708227 3.7061098 -3.7779906 -23.545017 -11.932579 -13.48059 14.814231 11.452405 -12.367135 -0.59847105 -0.32463807 18.598711 7.135019 3.7828648 0.97423697 21.68969 -5.1850204 2.1041737 -13.385666 7.210237 -1.9839375 5.6068425 7.5819635	Jacarelhyperol B is a member of the class of pyranoxanthones isolated from Hypericum japonicum. It has been found to exhibit inhibitory activity against platelet-activating factor (PAF)-induced hypertension. It has a role as a plant metabolite. It is a member of pyranoxanthones and a polyphenol.
72715792	-3.1594286 12.982239 6.4367094 -0.7498755 3.1525764 -31.81362 2.018513 -0.3400109 18.974384 6.333469 -2.0826657 -8.896053 -17.559687 13.514929 7.824309 -3.8534439 8.788182 -12.36635 -41.084858 18.075478 -9.924157 -23.39621 -17.508858 -8.85824 -15.859346 5.241022 1.518581 10.2939 2.3706021 -9.0847025 3.8322434 -2.3506286 4.578137 14.290324 29.509203 -0.93049294 -8.957587 18.003864 1.879304 -0.094578415 -18.753447 3.608877 -4.182362 1.716653 -5.67977 -0.08145013 -2.3705633 11.287541 -0.4571229 34.507225 10.285236 -4.866409 15.792866 0.085801825 23.592926 0.49953955 -5.7295284 13.93895 -5.9232726 -3.9526386 4.2566485 -12.207434 1.7176931 10.222995 -7.9949665 -1.2761402 5.4803276 6.929618 -1.9696646 -12.4373 0.5416262 7.7874117 -14.985874 8.670633 0.45354834 -10.235957 -26.117125 20.275265 -2.1410239 5.0741425 -14.956336 -10.86158 -7.3877735 5.2100115 8.2960615 -2.7155437 14.881031 4.439983 13.975993 -7.0478635 -2.040615 -0.51454496 -1.3621818 2.6882536 -2.8298047 -9.377104 12.025779 4.941719 2.2435281 -4.0304737 15.613256 -0.4681512 -20.758223 -0.3159213 14.975826 8.247577 0.6552793 2.348892 2.9682846 7.7942734 -12.181835 10.811965 6.674777 -3.9194314 24.280233 -15.655995 -6.9824367 7.2806177 16.951332 13.043712 16.825283 6.3463144 -20.768349 -5.2517877 8.379969 -33.961735 25.902786 12.577987 -20.43919 13.013243 1.0791769 3.2203968 -17.500795 25.768627 34.934086 8.385672 9.340947 -4.728812 23.704813 21.84711 -15.088302 0.86355543 6.382029 6.1783485 35.594734 -11.555223 -14.390323 27.512386 -22.55821 4.9205704 16.578302 7.383284 -13.776008 5.714862 -3.0815346 11.878994 30.501253 16.7863 31.650032 -7.4112864 -28.683613 2.2922404 -13.505408 -1.3089861 10.512065 -3.5960505 46.202946 12.247131 -15.569735 0.43589398 13.774233 18.68285 11.912771 -5.3733344 -4.904328 1.0715847 19.885284 18.266678 -6.595638 -4.705072 -17.722815 3.7716122 -16.184526 -1.4095943 3.3877318 -5.6983824 6.219618 -13.452745 5.5833087 -1.3005363 11.023236 10.503717 2.7846203 10.966317 0.7407818 12.00865 1.4882762 2.4806626 4.086102 3.4179072 1.2511742 -2.1771214 9.973096 22.071619 9.448743 -2.4892502 -6.5778775 1.6445057 -1.7517041 13.41864 2.3012152 -4.6128745 -13.002679 -8.875338 -9.133718 13.200389 -3.1511934 0.9819308 7.2062798 -10.831556 -4.383293 -3.4178827 0.7470226 15.140779 -8.549178 -16.791594 -16.879166 3.2228422 8.283502 6.6266212 0.6280636 4.645423 4.7729335 2.8417618 -4.6582756 2.4023533 20.662882 -0.62614024 -21.86855 -9.475435 -6.0558963 -3.6533754 -0.84995246 -2.3905966 15.241371 4.5172777 2.664384 -11.713204 -3.011407 -3.2827988 5.8779354 4.7764044 -10.420348 9.870083 11.991671 13.497311 0.3011651 -26.194407 -11.182892 6.215096 -12.361202 -9.747289 4.2663755 -2.214384 5.6209545 -7.4934845 12.274676 6.7821693 15.082246 -2.5334632 0.019878581 1.2623569 1.6222267 0.059406623 25.367758 24.197712 -2.2741406 -12.2620325 11.149008 9.678274 2.0620632 -7.8397684 1.9104071 -0.89607817 17.114273 -14.219484 -9.619111 -7.496649 19.86847 5.8691278 5.9620714 -8.078729 28.139452 -2.331904 8.226366 -22.961386 -3.091206 -6.5067887 12.241789 6.572994	Beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]3NH2 is a tetrasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 a beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl linear trisaccharide unit. It contains a beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-yl group.
44558887	4.228463 14.103497 3.6074786 -14.382266 0.7911185 -10.660681 -12.049087 7.749444 -16.554592 10.57266 18.480804 -12.256603 6.9119983 -1.792954 1.4105147 -8.648581 4.1452074 12.651904 -20.662851 1.6729045 -6.7896943 -2.7985618 2.1831245 -21.322086 -6.633168 10.733444 1.8969873 20.143417 -10.273502 -12.6880665 0.8167224 -10.920205 -4.7309327 9.4366865 17.45196 13.539273 -3.9711974 21.997797 -1.7390791 11.560377 -2.7396884 -15.026448 -1.917925 -6.708831 -18.506273 0.6929737 0.1452443 4.624504 -5.147875 12.019342 17.971245 9.368654 13.0163145 10.386189 5.7351513 -13.483094 -0.007933378 -2.2248921 -2.3236616 -6.2872753 -1.0756965 -17.262001 -0.42539912 22.169516 8.482896 3.6467216 1.2906253 -2.180977 8.801071 -8.747264 2.8767467 -0.7196194 -10.077211 9.00952 -4.3001122 3.7483244 -5.2380633 14.789571 6.959116 6.5838776 -9.471472 -1.1466631 2.5931594 15.914732 3.2957377 -1.2618175 3.3645625 2.0136936 24.126257 -14.529916 4.749304 5.8953304 13.306051 -2.193629 -0.8397435 -1.8036598 1.7751659 0.06652505 4.8911586 10.72797 7.4968615 4.27396 -10.928647 -2.5492713 -15.545872 9.621835 1.8519762 -1.9505179 7.906172 16.213802 -9.283174 3.5027535 -20.11517 -6.2120624 1.7936325 1.2558992 -7.239569 11.208024 10.659066 18.00001 22.581728 2.2188613 -3.781266 -0.49384412 16.161007 -34.04285 16.774628 24.98881 -1.8680245 16.46208 22.55426 -13.809409 -10.110625 8.073563 15.688769 -5.19069 4.26745 1.0502259 22.127146 5.776566 -10.304075 0.1782628 2.3345232 9.510589 21.262146 -30.746403 -8.101437 19.108967 -18.095638 0.61210346 6.34682 -3.9902442 -19.737726 6.168352 -7.879086 4.5424676 6.894403 17.123528 27.727158 -7.936193 -20.501492 5.9936175 -9.245238 -13.25457 17.847502 1.2782961 11.283863 19.967556 -9.646583 10.752621 4.7164135 12.220399 -0.06692864 4.3619785 -0.72583055 -1.1407311 24.932661 6.967772 -22.083624 -17.575535 5.798027 3.8190434 -9.740949 2.3993998 14.237898 8.029036 -8.049545 1.4813712 7.5594583 14.620835 5.2544537 21.085182 -1.8839152 -3.885816 -0.10008308 3.9953074 8.650862 11.350421 10.270634 4.485083 -7.4587502 -3.4579744 6.0432663 4.8076005 5.0538454 -11.82056 2.506373 -4.3360915 5.016465 0.5398984 -9.332295 5.216721 12.535882 -16.728065 5.301385 -3.6870809 -7.1485395 -6.66792 15.166393 -7.5575557 -4.736788 11.785337 -14.211851 7.1759515 -35.31018 8.6238365 -8.488312 -1.4887596 -10.689943 10.600216 5.380695 7.356678 -5.780976 -11.985264 3.2970939 2.1077783 20.218254 -2.858511 -10.106045 -5.29542 -3.3040016 -4.770769 4.277052 -5.620952 1.6908194 6.392201 1.9254014 -2.6921957 -9.03661 21.300558 14.184592 2.431354 -0.19495293 1.5980612 3.4949472 -7.5484996 16.569956 -11.185269 -13.486439 -11.062328 5.312169 -10.856127 -5.942948 -6.497656 6.222739 0.80766845 4.0383945 -7.8657017 15.148862 -3.950035 -9.27333 -6.677765 2.629445 7.338682 3.4544983 21.093975 -3.8162398 -1.5913907 15.410739 -8.07333 -13.834473 1.6589764 -7.6296377 2.074147 16.60267 12.199386 5.0407777 -7.9473314 13.803157 11.024518 13.204661 5.1707835 12.559477 -2.3617277 9.551546 -9.410565 9.090275 1.0186892 3.3872938 8.378287	1-oleoyl-2-linolenoyl-PAP is a carboxylic ester that is a modified acyl glycerol with oleoyl and linolenoyl entities at C-1 and C-2, respectively, and an aniline moiety at C-3. It derives from an oleic acid, a PAP and an alpha-linolenic acid.
29393	2.0128613 7.2838535 -0.34835488 -2.7730386 3.2044885 -8.130886 -7.329611 4.930861 -3.7226288 5.4188356 11.242301 -9.50749 1.0255251 2.8995361 2.940792 -4.038774 -1.5129473 -0.62287444 -9.59757 4.2328563 -8.65956 -6.732471 0.25739402 -7.501313 -3.1545122 2.381236 -1.0413617 4.472295 -4.6800714 -6.8511076 -3.4058635 -3.1566992 -0.31411332 7.2037153 0.8932557 6.6415553 -3.0328279 9.764676 1.1393174 2.9523847 -3.355259 -5.451077 -0.67926025 -1.1920494 -2.2374506 3.5417762 7.5194874 -4.9331985 -3.5897737 2.958062 6.775727 -0.5283662 4.606455 6.9694605 1.1136408 -1.1898264 0.7040776 -2.1730094 -6.659241 -1.8674519 1.0483758 -1.457554 1.4793408 1.6393105 0.7865307 3.077849 3.7938125 2.6193428 -0.3935179 1.6328607 2.2707186 -6.0310016 -1.8598735 2.1104934 -4.0385413 -4.8516283 -0.9243066 6.1679926 13.219539 2.5767622 -0.07513128 -6.458659 -2.9957275 2.6065943 2.5135136 -3.1001053 -1.2026812 4.3825455 7.2411714 1.158035 -0.10950498 1.0032439 -2.6012475 0.77300197 -2.5827236 3.5682645 7.0037427 -4.7134733 0.2585435 4.0184965 -2.3022738 0.17992242 -5.0539007 1.2477531 -4.367307 0.4018979 2.116103 -5.0790467 4.062623 3.2193837 -12.079187 0.5814722 -3.371984 -2.6491947 2.3013253 -0.25198412 -3.9508736 1.9184412 0.4403892 9.169943 8.704238 -1.1947589 -6.864362 -9.480834 8.148218 -5.859824 8.835202 4.8897696 -0.34423676 4.8717556 3.9204795 -7.3258224 -7.1729445 6.1275206 4.0597486 3.594897 3.9451487 -7.89765 7.4559674 3.094 -1.5117533 -0.80477905 -2.4137852 2.072863 9.415049 -3.3031085 -1.9174429 9.51072 -2.6094391 0.1995549 5.446867 -4.4505925 -5.1787176 -3.0107424 -1.1478232 -0.09124173 5.989577 1.0900633 1.876038 -0.25287598 -4.625647 0.14914583 -8.975931 0.308365 5.427644 -3.6129112 7.870134 6.8276243 -8.0589 -3.2433352 6.2571115 4.164522 5.6329994 -2.888995 4.37172 -0.9905888 12.710848 6.4565415 -7.2357264 -0.65609455 2.273981 2.727301 -6.9819694 -1.7211152 2.040826 3.2172506 -5.8687973 6.790503 1.8156222 0.79654086 5.8962617 6.7551966 -1.3111286 0.30334598 -7.083319 -3.05367 2.8346772 -0.03255651 -1.9098121 -1.2002139 -4.371098 -9.746318 4.6337214 4.3869867 0.3964218 -0.48888803 2.2794135 -0.7266183 2.9830809 7.3544908 -6.477335 7.2684946 2.7410195 3.4587808 4.2133574 -1.6733739 -1.9003525 0.3984065 -2.4420185 -1.733328 -1.2454616 -4.5550227 -6.6243415 -0.37713426 -5.1668034 -4.352957 10.794098 -6.227906 3.5828547 -5.9572735 2.0870209 10.273004 0.93042797 -1.1290511 2.0301485 4.0062103 -1.7183168 1.9140563 1.9474032 2.0962229 2.8064675 -4.6416183 -2.8067465 1.8599344 0.19562352 -1.4224355 10.302235 -0.129215 -6.0098534 3.824142 0.8737749 6.175174 7.904324 -1.1028299 -8.1813545 -5.0749507 5.333483 -5.6879644 1.2632205 -9.066028 6.261839 -3.87518 0.551947 2.9555535 -1.1905637 -0.14335476 0.60150766 2.5639555 5.2357817 6.110264 2.8627255 -0.954535 6.561418 9.368225 12.351603 -3.8435395 4.34171 0.28646666 6.3030233 -2.9522579 -9.179454 -5.70005 -4.907895 4.2615724 9.012619 -1.9799223 6.222013 -2.1794596 3.2763138 0.38949516 9.646527 1.8709848 5.932223 -5.045141 6.968006 -4.1970797 0.93934774 2.1897855 4.748566 2.5294719	Oryzalin is a sulfonamide that is benzenesulfonamide substituted at positions 3 and 5 by nitro groups and at position 4 by a dipropylamino group. It has a role as a herbicide, an agrochemical and an antimitotic. It is a sulfonamide, a C-nitro compound, an aromatic amine and a tertiary amino compound.
91825723	-0.4744538 4.6404076 -2.5136719 -4.805112 2.5841892 -8.171295 -7.9777055 2.3526742 -6.765203 6.115216 10.075552 -10.472384 4.0737514 1.7283342 3.1995308 -3.3739655 2.957053 -0.32135427 -12.482282 5.2269993 -3.6684225 -2.6106498 -0.5001079 -9.373044 -1.4163994 1.5819967 2.195207 9.477048 -5.4146886 -5.532715 -0.10627109 -1.4187002 1.2140735 5.560624 3.4516115 2.853723 -1.7983402 5.0220947 2.083791 3.1373153 -3.4320061 0.070610985 -2.504245 -3.1789896 -3.4504454 -3.3410985 2.4608665 -3.4986417 -2.075218 4.3442388 5.332718 1.0836916 1.4009608 3.0696163 0.7809447 -0.98098665 -3.3342257 -1.1521052 -2.0189762 -3.2814877 -0.66557956 -1.9807703 0.8907988 4.0100775 -0.023523457 0.88809466 2.1874087 1.4988943 -0.39886147 0.9301858 4.3627224 1.1077616 -6.0754223 2.2641363 -3.3624747 -3.2601962 -6.207864 5.5172973 5.6820855 9.027174 -3.4630802 -5.2598515 -4.914167 4.7865725 1.7739409 -2.672644 -2.9645045 -0.8480264 9.364093 -2.9288182 -1.5137486 -0.5576664 0.30561987 2.435061 0.21720797 -1.2922597 0.85502666 -3.4402022 -2.4644523 3.1942978 3.3456078 -1.1405878 -5.701189 -1.4886111 1.6309819 1.6473287 1.8986467 -4.4193707 1.7686967 3.5596347 -4.9724855 0.013881162 -6.555206 -1.2466837 6.469595 -3.4350538 2.290757 2.2071898 0.41998205 6.440439 4.8267465 -1.7748575 -2.841161 -0.86367565 4.453781 -8.263952 6.3122063 7.416356 -1.0817679 3.745683 6.3410788 -2.6057765 -5.411516 3.2841103 4.3683047 -0.6706918 -1.5886704 -2.2287526 7.675631 4.360505 -2.0970185 -1.2579569 1.175785 3.338739 8.931646 -9.687883 -4.2590146 6.071906 -7.302108 0.9015826 5.422016 -1.2548112 -5.359836 2.5251524 -1.682201 2.0142684 4.7400093 3.76639 5.815247 -5.1873827 -6.6290846 -0.1868677 -1.2957654 -3.906569 9.259467 -2.6391597 8.618785 6.5551124 -3.572773 -2.216395 -1.5264624 4.25508 2.8855996 0.4518868 1.8506719 -2.179337 7.0871353 2.7107894 -8.001416 -5.5437756 5.4126806 -2.2291992 -6.6541996 -2.8878484 5.061948 1.0804297 -5.037973 -1.0751954 1.4981282 3.6282966 7.378832 3.6767156 1.4345918 -0.2747779 -5.3878293 3.2151172 5.63573 -0.12497459 3.555368 -0.66497576 -1.7696608 -6.675942 2.4001486 3.9303176 -0.41907683 -3.0157664 0.79859406 0.41453892 5.2731905 2.2176716 -2.9916768 4.9558797 3.7109373 -4.237936 4.2931314 1.0831555 -2.870804 0.21713844 2.1538064 -1.1059378 2.1034503 -1.8167183 -5.9992723 2.003477 -8.664931 2.6565993 0.95815414 -2.4739075 -3.40925 1.0814645 -0.29217532 5.535188 -3.3142745 -3.3762262 -1.7583401 2.4306748 1.3622706 -1.1862968 -0.34251225 -1.999941 1.5774195 -1.493464 -0.068924844 -0.57184625 0.50043523 -0.6930975 2.0244544 -1.1329218 -1.0114707 5.2936606 4.085015 2.3579009 0.7289655 2.950397 -2.3908894 1.1611195 3.6851592 -6.4953346 -0.4721536 -4.675308 1.4112692 -6.7852488 -4.5486665 -1.1366737 -1.4819374 1.1385436 1.4893465 3.7964528 3.1811018 0.94150233 -3.6153827 -2.4414074 2.833388 5.348987 2.6415277 -0.64442515 1.3673939 3.840202 3.450983 -0.17695183 -6.8867493 -4.573159 -3.605019 1.6730137 6.087177 -1.8791168 4.335637 -0.3167159 3.2669337 0.02174601 3.2974613 -0.48534244 3.4781675 -0.17912732 2.4671476 -4.7742567 3.0914028 1.0019518 3.6149974 5.6966205	(Z)-4-hydroxy-3-methoxycinnamoylagmatine is a 4-hydroxy-3-methoxycinnamoylagmatine in which the double bond of the 4-hydroxy-3-methoxycinnamoyl component has Z-geochemistry. It derives from a cis-ferulic acid.
2725	-3.47613 5.1110473 -3.5474102 -2.7878847 2.634761 -4.807539 -7.273856 2.6597784 -6.580969 3.1147673 4.7422624 -5.8289375 0.7229209 5.180698 3.6628647 -0.5636457 0.07374631 0.04326686 -9.56308 3.8126402 -5.7978745 -1.3572354 -0.12589979 -6.3405256 0.022090815 1.1472412 -2.2335744 6.04965 0.19513124 -6.867436 -0.13269925 -0.8655397 1.1905861 4.583439 1.9133675 4.059038 1.4198719 4.1479273 -0.29576418 -0.5911068 -3.2278867 -0.11170762 2.558425 -3.9806166 -3.778605 -2.2681808 6.0072904 -4.961299 -0.5031145 2.828524 5.102487 -0.87624526 4.4356723 1.3602589 -0.91240823 -0.83401424 -1.1432232 -4.013371 -4.782322 -0.8368709 -3.870278 0.8647568 2.1852736 4.9595914 -1.9233704 2.463878 -1.0697623 -1.8673722 -2.190274 1.8216211 -1.0001376 3.86267 -1.9578383 1.5725968 -2.6138287 0.4405489 -1.018966 4.5925236 5.9411535 5.8150315 1.0178602 -1.3674511 1.5649836 -0.18643454 -1.2119089 -1.01243 3.861753 -0.44207895 6.9305973 -0.7206579 -1.4839319 -5.608544 -0.63126403 0.6117966 0.2755229 2.0867872 -3.4130201 0.4266847 -3.5857635 -0.18445298 -1.7361673 -2.608338 -3.416808 -2.614017 1.8553646 2.5499287 -0.54994965 -2.497125 -0.19914302 2.4128945 -4.0711074 -5.2100267 -6.3541484 -5.055265 4.632874 -3.2505941 3.4665322 4.5060315 -0.98960125 4.4093986 1.9041951 -1.2250298 -4.855378 -0.01231752 5.997214 -6.541258 5.2532496 5.766197 0.90062654 0.9529586 6.951963 -0.88836235 -8.584868 3.4600546 5.042065 2.5004392 -2.3191366 -4.9104896 2.0176842 0.75026417 -3.023312 0.8810334 0.8131272 2.4840567 7.016977 -6.8570194 0.01380895 1.7649086 -6.8670897 1.7029792 7.151449 -5.9556108 -9.60262 3.1437047 -0.49298954 -2.9343064 3.015152 -0.95912486 1.0864848 -6.2872005 0.16280308 -0.7993801 -6.0029135 -2.0925324 2.7240188 -2.905493 10.334954 5.055388 -1.2154775 -0.3678081 -0.47764263 -1.6514013 5.6006846 0.55291444 4.0901656 -5.9865437 4.014223 -1.4663253 -8.602996 -2.198231 7.0149765 -0.033512723 -4.1945186 -1.0608543 5.2513785 0.9364562 -6.5815325 3.9511023 -2.8194227 -0.11945294 8.69471 -0.35997543 -1.554831 -2.1333652 -2.9181828 -3.011593 1.9371665 -0.7183106 -0.9943471 -0.0055736974 3.6896799 -7.846266 2.3553681 1.0011108 2.5888183 0.45593154 0.3215345 -1.1864386 4.642944 2.0929227 -1.7719383 7.183292 4.235266 1.9335822 5.05496 2.6074302 -3.0338595 3.9123302 -1.336298 -2.1740286 2.0927997 -9.195348 -5.112327 -2.2278616 -6.872529 0.3421138 4.926755 -3.326683 0.8304082 -1.8355325 2.395976 7.683009 1.33816 -2.0778446 -0.45170563 2.2698615 -2.693693 -0.1263167 0.5672731 0.45822617 -0.58493316 -3.7769246 -1.5610635 1.0797642 -2.0631185 -1.5486953 3.285003 0.4340284 -5.7687597 1.7261304 2.7200043 3.7276995 4.2749352 0.092652485 -4.080096 -1.018049 4.2372622 -3.8230712 0.24331877 -4.5121737 -0.082256034 0.06290716 -3.8974173 3.0499837 -4.099458 0.2713521 -1.2208904 0.31526506 2.1771653 5.0503535 0.42626822 -2.840636 1.2553637 6.449657 11.348936 -5.466001 1.3981588 4.616427 -0.4654367 -2.4514408 -8.113812 -6.9319425 -3.770025 6.210264 1.8524481 -0.5553889 5.123499 -2.0570366 3.0459073 -0.7835768 2.1113276 2.6496367 4.5335793 -3.7367394 2.0437827 -5.0688186 2.3538074 4.350235 1.9918591 1.9293946	Chlorphenamine is a tertiary amino compound that is propylamine which is substituted at position 3 by a pyridin-2-yl group and a p-chlorophenyl group and in which the hydrogens attached to the nitrogen are replaced by methyl groups. A histamine H1 antagonist, it is used to relieve the symptoms of hay fever, rhinitis, urticaria, and asthma. It has a role as a H1-receptor antagonist, an antipruritic drug, a histamine antagonist, a serotonin uptake inhibitor, an antidepressant and an anti-allergic agent. It is a tertiary amino compound, a member of monochlorobenzenes and a member of pyridines.
121596246	0.8632835 3.778299 -0.35668525 -3.9692461 1.946178 -5.6979895 -4.390652 4.6872926 -4.0150595 2.941063 4.0897446 -6.772086 1.1710887 -0.7213875 0.30795163 -3.2133 1.3816609 2.0803294 -7.788748 1.2128171 -3.7370667 -4.1359224 0.039757654 -8.423999 0.66041315 2.6063156 0.17165524 6.0627737 -3.2086866 -6.0100408 -1.175018 -4.1926746 1.1179087 3.868616 1.6532357 5.0816636 -0.5913378 7.3181806 -0.102517806 5.0246687 -3.2920375 -1.6751509 1.2854372 -2.4800494 -6.581849 -0.03781945 1.7370487 -0.17939967 -1.3877461 3.8008153 5.661976 1.791149 3.2233362 3.9591184 -0.09630093 -3.3270183 -0.3056637 -4.34886 -1.6101246 -1.4477723 -0.82327217 -4.400418 0.636606 4.700763 0.2825696 1.5806825 -0.22446607 1.0914814 0.56921214 2.0525854 0.8992367 1.0676706 -4.068508 2.2184675 -1.5682085 -0.53198546 -3.3699305 3.9209962 3.7384622 4.7066593 -1.4912629 -3.5507116 0.163221 4.126748 0.34788445 -1.4981651 0.9103817 0.52716887 6.735755 -2.7631602 0.14126886 0.5216145 2.216415 1.6019297 -0.07556783 0.38114205 1.6336786 -1.5871346 -1.767721 1.4980268 0.49076656 0.2395319 -4.296374 -1.6122926 -2.303098 1.669352 1.106656 -2.6871035 2.4445808 3.9403124 -2.6339586 -0.37931144 -6.6930885 -1.123539 3.7770667 -0.6775917 2.608175 3.061322 2.2511072 6.3222013 5.089778 -0.53029424 -4.8143907 -1.5977726 4.129044 -7.6147494 5.9559927 6.425671 0.9671919 3.1289408 7.866598 -2.3086848 -5.50396 4.489559 5.3664093 0.49811566 -0.36816242 -0.9734521 6.5116043 3.1517732 -2.2011414 -0.26681966 -1.1937382 3.8326359 8.466048 -8.551461 -2.368523 4.9438477 -5.1518764 1.7767876 5.3007298 -1.856524 -7.732893 0.9935514 -3.123684 1.5482358 4.7058287 3.4066286 6.4605145 -4.5514245 -5.5864744 0.04415311 -3.5181475 -4.4553223 5.357497 -2.26549 7.1081786 5.8735833 -4.5015354 0.98159873 0.88672596 2.7160795 3.818623 1.1280568 1.1548861 -1.0266129 7.818409 2.6874704 -6.514943 -6.140842 5.4996476 -0.66445255 -4.894382 -1.0374436 5.7627306 2.5643003 -5.510876 1.6718707 0.96543366 3.980434 4.8628325 4.143171 -0.881933 -1.3702464 -4.150945 -0.7170341 2.366835 3.1889906 1.1823412 -0.63714033 -4.585815 -5.333383 1.7895324 2.8120608 0.6993318 -2.5654316 1.8842328 -0.84729606 3.639255 2.6503987 -2.670614 3.1339462 3.3907955 -2.221889 3.1242754 0.38812435 -4.610394 -0.73298985 2.8561826 -3.3169832 -0.22323334 0.56354177 -6.1484747 1.523452 -11.285408 2.2000747 0.43749633 -0.5065269 -2.6061838 0.40288934 2.2868338 5.63148 -3.1263843 -3.2200422 -0.24129653 1.4552579 4.3946366 -0.9445039 -1.1520965 -0.31280512 0.046177246 -2.2810917 -0.60228115 0.71449125 0.20370537 -2.0382688 2.856976 -0.4583483 -3.5149055 3.932825 4.5345073 2.6851907 0.178244 -0.48472 -1.7814294 -0.40672716 4.501518 -4.497535 -1.4500083 -5.8723297 0.9998373 -5.1266894 -2.4105043 -0.6022295 0.7250719 -0.2639128 -0.30062962 -1.0929499 3.1635342 0.5632799 -0.596189 -1.579432 3.4243932 5.431028 4.0067124 1.1745913 -0.3150803 0.046271935 1.3869479 -1.5821173 -4.9030333 -2.625093 -1.8074133 1.344764 3.8680203 0.18773687 4.284151 -1.3502731 3.533469 -0.45663372 5.989959 1.4394424 3.968054 -1.561887 2.2090843 -5.561162 4.0854926 0.45441574 0.9082117 4.7997	1-(2-aminophenyl)decane-1,3-dione is an aromatic ketone that is 1-(2-aminophenyl)decane carrying two oxo substituents at positions 1 and 3. It is a beta-diketone, an aromatic ketone and a substituted aniline.
44233475	2.8771832 5.314796 -1.954554 -5.967545 -3.2041466 -8.706881 -4.954192 2.7002738 3.174826 6.067033 8.094457 -6.1182513 -0.512017 8.22922 5.0954437 -2.5705898 12.897855 -0.22219664 -16.47297 5.4892025 -3.4920468 -15.601233 -4.477115 -2.7472708 -2.678471 0.8370337 2.1681056 11.750469 -2.445188 -8.824048 0.3299533 -4.501714 1.6251676 9.184666 7.654083 3.7445812 -1.3860683 8.693165 -0.88271695 0.14481853 -4.28954 3.9129877 6.8586764 -9.175955 -3.151524 -3.764523 2.3081827 -0.7594831 -2.4837096 9.465121 8.72662 -3.750205 8.063953 5.010327 1.969804 6.0967717 -3.6818006 1.8404182 -3.5532455 -2.3991919 7.8856087 -5.736548 -2.12122 9.807339 -4.5871954 -3.633695 5.33711 6.6728473 0.9629019 0.47270858 -2.989868 2.008313 -8.504906 2.2000344 1.5959916 -3.7301557 -5.2904954 8.745133 7.1181555 10.79999 -3.7038348 -6.177435 -2.0617335 7.3043184 2.4919107 -5.1679435 1.3402425 -3.073389 10.978298 -3.3694472 1.823407 -0.36823547 -1.2844052 2.9249623 0.1416733 4.94359 3.9495797 1.4502141 -7.59948 -4.270005 1.1879287 -8.438884 -10.197464 -3.3642294 8.529389 4.1448865 -1.8543315 -10.669966 -1.9763374 6.413722 -8.302618 0.12458016 -1.2176783 0.2737745 10.081219 -3.918739 1.4760813 -0.8291078 4.082054 8.995632 4.8876166 -1.2239037 -6.800904 -2.8003378 11.615768 -13.041855 11.041191 4.9811096 -4.6247005 9.002234 4.969638 1.5111337 -11.215607 6.9703856 13.300282 3.810833 0.8945014 0.45538107 10.319269 11.402862 -2.96398 -3.503775 -2.0030398 4.0144753 8.769076 -9.6164465 -7.9484963 6.1407733 -8.707794 -0.25715482 4.159011 -1.7854159 -13.381966 3.2381353 -0.74574614 0.13060531 9.321044 5.5946145 7.026302 -7.988009 -9.52049 -0.08172356 -5.30685 -4.8286715 1.3692155 -3.8883007 16.906775 8.095835 -13.541578 -4.960762 2.01763 6.736219 4.7307105 -0.889011 -0.03135833 -3.4377112 5.900334 6.8036714 -5.197183 1.3376465 2.2579913 0.30649117 -10.167724 -0.040133826 5.8188725 -0.050779045 -10.785484 5.3988023 1.1775192 3.4538646 8.98166 3.359517 0.8363589 -3.492977 -0.6784646 0.17009902 9.743213 1.1095868 2.1250825 0.8585198 -1.4610034 -5.254766 3.78432 9.435468 -0.23324293 0.6614714 5.84629 -0.6059526 5.7718163 6.130309 -1.3860857 5.1914268 -2.5162425 -7.4808145 4.9083514 0.51801515 -4.899936 0.8587444 2.2756166 -1.1599145 4.756408 -6.1287923 -6.5948534 2.9257612 -7.9685817 -3.601222 2.5944195 1.0033883 2.4519715 0.41673416 4.491786 7.250559 0.19342211 -4.4380183 -1.7993549 3.325293 4.6607494 0.11781586 -3.6165946 -8.664857 0.16566218 -0.19834204 -7.2909636 1.7767885 -2.0391796 -5.2524686 1.8137157 1.5308381 -5.1285553 -2.438566 5.3546743 4.1560946 -1.846014 -0.18660697 -1.1765536 4.1949687 6.199036 -5.4997897 1.552248 -4.126488 -5.1444187 -5.0181785 -4.3734207 3.717192 -4.160356 -4.019586 1.5752935 -0.570749 4.6307044 -1.499399 3.3882248 -1.217319 0.21252991 11.169786 11.2203245 -0.9094215 1.419034 5.1979623 -0.8608152 -1.4048537 -11.692959 -5.124722 -3.6708515 5.769911 5.662248 -6.0181956 -5.0281553 0.20239182 10.272543 0.82566595 6.844728 -2.808866 16.341856 0.5015263 -2.0156465 -12.962322 7.1751666 -2.715792 4.0131173 8.732847	Platensimycin A1 methyl ester is a polycyclic cage that is the methyl ester derivative of platensimycin A1. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a secondary alcohol, a member of resorcinols, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platensimycin A1.
25228712	3.3078232 14.482308 4.6931505 -17.638386 6.4285975 -20.942076 -8.0794 14.270268 -10.467825 8.454985 13.313722 -21.222187 -2.0531921 -4.276099 -0.8925846 -10.323224 -2.6849215 7.795344 -30.187252 4.3304687 -17.854593 -14.982474 -3.9939413 -32.816376 -7.880184 18.644123 3.4898596 18.795725 -11.710099 -16.79699 3.0399454 -12.375315 0.13538036 17.156687 18.169018 15.200327 -10.7196665 33.39171 -5.6717525 17.040314 -12.590328 -17.389673 -1.6199147 -4.2465596 -22.915531 -2.011971 -3.466493 8.515912 -3.2730377 23.825188 20.597864 8.117625 16.495804 12.342938 15.897053 -15.398289 3.5182493 -0.48826423 -1.8550673 -6.154043 -2.144818 -25.670742 6.0274997 27.671986 10.244382 2.3226166 -0.45668536 -2.156384 2.9341578 -5.196314 -1.2398922 -0.5597103 -14.273304 15.580476 -6.1170006 -1.3788462 -9.103032 15.815626 2.933969 7.449907 -18.213867 -9.834939 0.21267699 16.307152 5.99847 -4.9296865 12.583918 6.6041064 30.101574 -12.012812 4.7666774 9.780793 10.166593 0.35517758 3.0741475 -2.5105326 5.2603855 0.17304072 6.7173643 15.601908 13.449113 10.388003 -16.779377 -3.4320254 -10.903618 10.73639 2.2508378 4.3859997 7.6844587 20.41306 -13.09351 10.236822 -16.783773 -4.3728147 11.767007 -8.900353 -3.0672808 11.942364 15.945029 24.755798 26.676098 9.358495 -22.601923 -3.1733198 13.297279 -37.937584 21.513508 27.884209 -1.3932897 15.421084 26.743977 -10.973184 -15.298712 16.642265 23.453953 -4.2154984 8.48645 0.79600734 32.990883 3.16751 -17.416916 1.1434462 3.600829 14.193369 34.92939 -35.644825 -13.347401 28.197891 -23.633934 4.377094 15.6928005 -1.6434014 -20.211056 9.709181 -11.94518 9.356268 20.25959 23.48943 37.126724 -6.970022 -27.306019 3.081229 -16.856016 -17.62197 20.66241 1.4016925 27.651848 21.883263 -14.319826 13.310175 9.706014 20.966553 2.3259814 -0.6212042 -5.0652604 -2.7586298 35.143005 17.050903 -32.21713 -31.552364 2.697198 3.4656947 -16.045567 5.3045516 17.52479 9.621588 -4.7574286 -1.0759666 11.985593 19.744976 10.761523 25.808802 -6.976396 -1.009412 -3.8529546 4.659574 3.1486387 16.589575 11.724556 2.3745172 -14.341316 -6.707573 9.7267685 13.805698 5.748382 -17.108128 1.3974721 1.5697547 2.4669132 5.247356 -6.0135884 -0.9672868 9.015571 -19.136087 0.07356453 3.7484322 -19.01886 -2.104922 19.015045 -12.088552 -6.2692933 8.7859955 -12.815175 11.235667 -41.039276 1.7557342 -11.478452 1.2986985 -13.7499075 17.903692 -1.2422311 7.457374 -12.007018 -8.393312 0.996248 0.48142028 25.118252 2.2687182 -12.84892 0.91349936 -2.140456 -9.691053 5.3148127 -6.2012887 11.981655 7.242606 7.375559 -9.744265 -11.592985 17.100672 15.701154 2.470015 -1.8694193 8.083809 2.032369 -2.9805152 14.390888 -22.353237 -16.429781 -9.079608 0.98567814 -15.033676 -2.811274 -8.277241 10.026935 -3.2401547 3.0045424 -10.642403 21.46507 -6.2113957 -9.863271 -9.140744 2.736735 8.190947 12.66145 25.247969 -9.086618 -9.519857 17.339134 -5.354547 -12.835465 -6.951838 -6.2697825 -1.378542 25.718122 4.5273404 2.2611985 -2.1359525 19.895744 11.887393 21.056446 3.0770836 22.807713 -3.4556751 8.853455 -23.836748 11.653808 -1.8955431 13.107851 14.973791	1-O-(6-deoxy-6-benzamido-alpha-D-galactopyranosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 6-deoxy-6-benzamido-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a phytosphingosine.
57517139	0.15652531 2.8913553 -5.8911395 -1.4988993 -0.9253565 -3.11336 -3.873402 0.8797685 -4.8898935 5.7974205 3.8547692 -6.6050367 2.3822384 -4.2054706 1.2344195 -5.0314336 0.22993758 -4.3331556 -9.168009 2.1823685 -1.2254469 -0.6258743 -2.1283457 -1.4440062 -1.7973348 0.62308973 -1.7900685 3.0675626 -1.7083836 -6.596015 -1.6585579 0.66849005 0.16572833 3.9500225 3.8275604 -2.285641 -4.469192 0.18192351 4.801987 0.9582376 -3.9269037 1.1167201 -2.4666204 -1.1317475 -4.773227 -0.6400982 -0.6072351 -1.6819471 -3.7991817 2.2656872 2.2641299 -1.3036039 1.0666919 1.4255182 2.6983361 1.4319637 -2.4108691 -2.8589206 -3.414906 -3.0150647 3.4466689 -1.2212569 2.5883813 1.7709002 -4.140116 5.152364 3.2683933 2.33561 -2.5606923 1.025793 3.333798 3.026682 -7.66916 -1.6663243 -3.0882323 -0.64808184 -1.8971745 0.28060812 1.1007043 6.860022 -3.463633 -2.3838723 -5.8501477 6.5894494 1.8156139 -2.3298922 0.33049858 -1.0601918 2.8783886 0.8475285 -1.6266569 0.21824971 -2.8685687 1.2048068 -1.2841129 -0.5491707 0.5424995 -4.081493 -0.06583406 0.54880536 4.476955 -0.21947879 -2.4452682 -0.58553815 2.8999455 -2.1405878 4.0989585 -0.81489235 -1.7006758 1.477963 -2.5110195 2.6445549 -2.7147431 1.3029327 3.61397 -1.565661 3.855097 -0.10323055 0.73522836 3.5431414 0.27304533 -2.437571 -0.10149495 1.6222582 -1.990692 -3.2706742 3.6171079 5.4075885 1.9842412 1.1555396 5.803434 -2.0634248 -1.5087156 4.2500825 0.05693186 -3.271038 -1.0191517 0.088207774 6.3707085 0.7336113 0.35207132 -1.4947782 0.82600355 0.7669764 5.0266886 -3.3203316 -3.3255837 5.534367 -5.239817 -0.07499413 1.7044095 0.41599506 -0.5848968 0.032063305 0.40953368 0.5629541 3.965603 3.392961 1.53205 -2.4804447 -3.0656202 -1.4983145 0.40320978 -1.0196037 2.8389773 -4.003681 6.5816536 3.371301 -2.367057 -1.0947025 -3.0033429 2.648839 1.0268004 2.2099652 1.7619979 -2.232812 3.194892 2.2716093 -1.9114226 -6.21547 0.95203406 -0.98614526 -2.3781514 -2.6679423 1.4051642 1.8487173 -3.7221284 -0.70974255 3.5626304 2.4508817 7.220105 5.5277896 0.06904624 0.31793025 -3.8034227 1.9556715 3.7213836 0.63860327 3.5322733 0.20115116 -1.5981653 -4.1732306 0.8406858 2.8560414 -0.79009104 -1.9203622 1.557413 1.7238038 2.1411495 3.2434728 -1.5874898 3.8633475 1.7260376 -2.1346338 3.5963643 1.9758594 -0.62435 2.3982675 2.0074875 3.1944816 2.0651267 -4.5083184 -0.55784374 1.1913575 -5.19657 3.2024534 -2.4172335 -5.9605694 -3.934115 2.9560566 -1.5533764 1.5121338 -2.94838 0.42426094 1.0075222 3.5284677 1.7970403 -0.86981463 1.9387419 -1.5260972 2.6962578 0.13420546 -1.400237 1.7429239 -3.469017 -2.5645053 2.3445914 -0.17296836 -0.33389533 1.4453262 2.1491976 -1.9147491 0.6114311 5.908344 2.3382516 6.564251 0.58548856 -4.0703855 0.5190265 -2.4454482 0.6483133 -1.7303212 -1.9308378 -1.6151607 2.0739136 0.63351196 0.26795316 4.984055 3.0462558 1.1438214 -7.053896 0.5547623 2.4556997 1.7645628 -0.8418851 -2.882068 2.130689 2.748542 1.5735608 -0.3079635 -0.023230478 -3.943804 -0.60245913 -1.6474417 4.25191 -3.5162003 0.15515527 0.43857017 -1.0894763 -1.4297292 3.3498693 -3.2337036 0.022633307 -1.1799581 1.3202323 -3.1712165 2.2778754 2.3034735 1.748775 2.3652546	Mitoguazone(2+) is a guanidinium ion obtained by protonation of the two imino nitrogens of mitoguazone; major species at pH 7.3. It is a conjugate acid of a mitoguazone.
23250405	5.288751 13.498175 -2.5222633 1.1455466 0.81402457 -15.523038 0.45167512 7.5119715 11.067979 3.9769416 4.7691264 -7.768672 -4.720706 15.155088 2.1062598 -0.35671335 8.090694 -1.2139037 -25.098284 13.23253 -8.335509 -13.647379 -11.998479 -3.3806455 -10.318174 0.7350066 -1.7780838 11.242105 -1.4612967 -8.06006 1.1233029 0.9214836 3.7885766 9.856698 16.567316 1.3577914 -0.1706537 8.750744 -4.0905085 -4.928649 -7.2188625 6.7816944 0.2681957 -5.0461793 -7.5419374 0.4961951 3.1259434 1.2317691 2.084589 7.654543 10.142608 -7.189432 6.689977 4.2672443 10.362592 -3.7086782 -4.2544417 -0.33410043 -9.343432 -3.9943902 2.4293246 -2.759795 4.18827 11.168088 -6.0434585 -0.54853475 1.8555263 6.5980315 4.148468 -3.272174 1.6279484 5.295329 -13.757258 4.352998 0.91843575 -2.5738919 -14.8341255 11.062131 5.2190366 5.8033824 -7.397671 -7.655565 1.0015702 4.786841 -2.0749965 -3.5261533 11.040464 1.3296282 10.264484 -8.317097 -3.038837 0.6936773 1.9846363 1.6967764 -6.906194 1.7593298 8.786574 -1.8266484 4.3159957 -3.0885518 6.471736 -0.6788938 -13.368355 -1.4580342 8.693319 0.7611539 1.7512097 -4.4680963 0.5398921 10.754631 -9.748448 -0.8086399 0.7492288 -0.6804516 14.341585 -6.016165 -0.34858754 0.005140081 9.709263 5.976797 9.09617 1.20463 -18.642546 -2.352491 7.9518757 -16.413744 18.618954 6.7447968 -5.7506213 10.722724 5.403428 2.9134126 -16.298462 14.365857 22.002146 1.4780154 12.299197 1.4319321 12.123394 16.050135 -0.12095844 -2.8431194 -1.0763092 5.6760426 18.92165 -4.645651 -5.799615 19.8064 -13.599297 2.045144 10.495039 4.273144 -18.312595 -0.7605284 -3.160207 4.610726 17.077333 11.33259 11.10072 -7.5406713 -11.307584 -0.5725186 -18.913572 -0.7536597 2.404293 -8.011092 23.69408 8.352814 -11.14041 -4.411066 7.0112047 7.6853456 9.2347975 -4.6524324 -1.8352137 -3.0523322 13.91425 8.58696 4.7402534 5.0972233 -6.184986 1.6968548 -5.5170755 -1.0164853 5.861922 -3.9813473 1.6104785 -5.222423 1.9762144 -3.7609825 7.4069414 6.6464458 2.3215044 -0.7146582 -3.1499276 7.2202415 0.8554604 -4.0597568 -3.9997308 2.2207308 -2.886168 -5.9531016 7.3432665 10.498102 8.3599825 4.511704 -0.38007113 -4.110228 4.0349827 9.05127 5.146829 1.3588891 -5.746958 3.0487604 -3.0585632 6.346021 1.8986976 4.5609083 2.8777661 -4.7357407 -4.838878 -9.534631 -2.8010433 4.9675694 -6.785658 -11.086003 -7.571886 -3.3713295 3.0935535 -2.7468617 1.3501441 5.8451166 1.5157806 2.8151624 -5.0941086 0.038489163 9.937217 -1.1675446 -6.023025 -5.6536994 -0.07411305 -6.0501566 -4.8670807 -1.2779115 6.51257 -1.8633379 1.868352 -3.9745047 -1.0396601 -3.0545046 5.2404137 4.8698063 0.48399568 3.1777968 2.522783 8.549577 -0.16918196 -15.388873 -3.5281234 1.5862082 -5.618032 -2.1441503 -4.0988913 -0.08886901 0.6775589 -4.2249007 4.6462355 0.2654826 3.417825 -0.33580533 2.3322992 2.5884733 3.6187742 -6.771523 13.579379 6.412901 1.5528626 -9.345244 1.3112465 3.1913385 2.0144086 -8.701831 -3.6440094 2.4296215 4.536047 -12.637923 -4.057168 -4.593957 7.8688607 -0.27390388 -0.5488993 -9.269531 15.344189 -5.472268 0.42261255 -11.094835 -4.292757 0.5946958 1.8180438 5.7664833	DTDP-beta-L-daunosamine is a dTDP-sugar having beta-L-daunosamine as the sugar component. It has a role as a bacterial metabolite. It derives from a daunosamine. It is a conjugate acid of a dTDP-beta-L-daunosamine(1-).
121225515	2.2116132 9.703263 -1.7490349 1.0982008 -0.28745008 -11.3229885 -1.9195144 3.4830647 6.3158545 4.529445 2.700088 -5.7722406 -2.8137918 7.745944 1.1694591 0.17354485 4.8142705 -0.6185828 -15.374009 7.4362836 -3.5873652 -8.482266 -8.573594 -1.9154263 -7.1827884 1.5284537 -0.43098837 5.266824 -0.33537745 -4.5276737 0.1762811 0.56580156 3.5313842 6.8335733 9.994336 1.5682533 -0.93027914 4.2536535 -1.1639985 -2.704273 -6.146289 3.798888 0.467108 -0.567895 -5.139559 1.0986719 2.2264135 0.827407 -0.99906385 4.2251287 5.6930413 -3.720158 4.8961406 2.0293329 6.0034356 -1.1298712 -2.6637115 0.07532762 -4.7420425 -3.625242 3.8871353 -3.7355485 1.2938088 7.5827985 -3.4422405 -1.5512918 1.2672311 4.943877 -0.03349389 -2.042805 0.16029514 3.4680939 -7.5346727 2.1227458 2.129313 -2.1188524 -7.8557415 7.3014083 2.8628163 3.4965081 -1.668132 -5.879576 0.4438693 2.8248057 -1.2239804 -1.502059 7.743639 1.1023346 6.3737106 -5.3439507 -1.9663962 -0.41626483 1.8363731 -0.161919 -4.0231175 1.4855353 6.707562 -1.2536076 0.9341796 -3.5186455 4.3106704 -0.1252623 -9.374805 -1.2487454 5.9858675 -0.2842512 1.8681035 -0.59622735 0.7111669 5.465786 -4.8900146 -0.63805413 0.9724643 -1.8032992 10.174121 -4.4274817 -1.4053663 -0.40482658 7.0636835 3.8311093 5.1790557 -0.62614614 -12.901353 -1.1928533 4.7262444 -8.708302 10.871304 5.6179166 -4.2823424 6.6129694 2.2939413 3.4927382 -8.733037 7.493684 14.902019 1.2432138 8.004882 0.68513674 8.116855 9.104843 0.06401065 -0.5667856 0.37487686 3.1499746 11.937816 -2.8751535 -5.598381 12.263112 -7.644204 2.5657353 8.433862 2.0610874 -12.196624 -1.4060348 -2.2570372 3.3845093 12.108403 7.1654515 8.272942 -4.970412 -7.907487 -0.5293369 -10.452532 -0.13683474 0.5882331 -5.0739 16.880386 4.1570144 -6.9612365 -3.3105967 3.1577015 2.9801435 7.780156 -2.733779 -0.4768589 -0.4834994 8.139873 5.738405 3.465835 5.431996 -4.249569 -0.6248611 -5.124567 -2.188055 3.903188 -2.6144605 2.897374 -3.6537573 1.8141682 -2.173635 5.912016 3.9475214 2.2198331 -0.33030897 -1.353241 7.096542 2.0641723 -1.7747543 -1.4904417 0.97272795 -1.0977285 -4.0207953 4.2916794 6.069436 4.5989943 2.7192142 0.87362176 -3.6810458 3.3669848 5.665167 4.395927 2.447283 -2.1364768 1.3113195 -1.0387192 4.4075184 0.4099679 2.9095175 2.6115303 -3.2923775 -1.8798791 -8.6108 -1.1722397 4.852092 -5.007917 -7.5558724 -4.0072117 -2.3587224 0.9394105 -2.8379424 2.1877499 3.136205 1.6742421 2.575184 -2.6337442 0.9169476 7.289637 -1.1405486 -2.2522578 -4.310039 -1.6363158 -3.775153 -3.6572683 1.1496058 4.2886577 -1.8508457 0.06810189 -1.966579 0.8367587 -2.3712351 5.4204893 2.7904012 -2.3278499 2.3999538 2.6051517 5.65268 0.49614435 -9.938087 -3.9428358 0.4002286 -3.3073902 -3.0212111 -2.0037422 1.6750151 -0.060905397 -3.2815826 3.9868677 0.34771976 2.2983923 0.6145481 0.68793356 3.5170898 2.5478265 -3.273339 9.172443 5.6882997 1.6686044 -6.758768 0.35314843 0.9361135 2.3270907 -5.230967 -1.2460107 0.6727892 3.7153194 -8.961499 -2.4298713 -2.1076481 4.2839646 -0.6906043 0.59275043 -6.1807723 10.20631 -1.8626486 1.2158289 -8.290602 -0.41972834 0.22623418 2.9097192 3.6587057	2'-deoxy-5,6-dihydroxy-5,6-dihydrocytidine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5,6-dihydroxy-5,6-dihydrocytosine as the nucleobase. It is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a nucleoside monophosphate analogue. It derives from a 2'-deoxycytosine 5'-monophosphate.
119560	-3.528837 5.8983197 -1.4193867 -2.7105522 2.2825317 -3.7771544 -6.9146 1.8539519 -1.2969131 1.6449567 7.286446 -9.89919 2.027266 16.809963 5.5890903 -2.7348206 3.2449422 0.19496769 -13.763015 7.1009073 -5.35455 -1.7946312 -0.8603226 -7.4838805 -4.6268525 0.62442183 -1.8632284 8.949274 -3.5288322 -2.5284162 1.2956644 0.2371253 5.0270805 7.1092296 3.4684546 4.9035206 -0.09401636 5.0223165 2.117265 -2.6317744 0.27405006 1.5160183 -3.3828852 -5.6790705 -1.3658749 -5.1954846 7.7161365 -3.8537486 2.3682709 5.1602097 5.4870157 -2.7229753 4.328316 5.138648 1.411285 -0.9304977 -1.469976 -4.5704875 -6.615651 -3.0803905 -4.227482 -1.4200503 -0.83089316 4.402715 -1.2809079 -1.3427684 -2.6627545 1.820984 -0.43889636 2.6938088 0.4965327 1.639007 -3.6607313 -1.1640713 -3.2819767 -0.31315804 -6.9836583 8.455521 7.265137 8.0086775 1.0861597 -3.8078542 2.0213113 1.4529078 -1.1897265 0.9683383 0.9251518 -1.5043739 8.576664 -3.247547 -6.1399174 -3.5380845 1.5072126 -0.6555678 1.71936 1.5467851 2.8702354 1.0121728 -2.4822721 1.1669879 -0.5367648 -5.6707635 -6.216112 -2.2276602 2.4609568 1.797142 4.0945683 -5.416748 2.0520961 3.7806067 -3.6080768 -2.1399927 -6.010297 -4.168307 6.1316485 -4.1286855 4.541629 0.32080328 3.383918 6.0192804 6.3396297 -0.5477863 -8.638725 -2.5258286 8.433313 -8.168115 10.759297 2.018208 -1.556679 4.263662 6.2278414 -0.6270452 -8.90662 2.963067 10.466325 4.3165474 0.079645395 -3.208686 6.8200045 8.886624 -5.7577696 -1.362423 -0.9631462 6.4438376 9.764894 -7.2022953 -2.1098695 2.8772228 -9.671817 3.0789068 7.0680094 -1.1808352 -16.164015 1.4288898 -3.1781006 0.2834784 6.4355707 2.340815 5.0295506 -9.212874 -3.29216 1.6612755 -5.2753525 -4.525618 8.564445 -5.8410034 8.565634 6.52971 -1.0143633 -0.8168402 0.1850137 -0.9306866 6.913324 -3.2539973 4.0598516 -4.193116 4.914468 1.0265275 -2.010775 -0.20790526 5.28409 0.11157949 -2.1149485 -4.343207 8.03494 -4.0244884 -7.5957656 4.0503263 1.7015157 0.11255428 10.756776 1.0826524 -1.2706861 -3.229655 -5.029425 -1.5850806 -1.3419685 -4.259524 0.54169995 -3.080163 2.487597 -6.5517983 4.100748 3.5077877 -1.4124727 2.0956037 -2.5647235 -1.1012602 8.371916 5.1714187 -3.2207217 9.590369 3.8079267 3.3017745 5.6285763 3.7596965 -0.897747 8.072671 -0.09416738 -3.0073845 1.9872797 -11.7107725 -7.441042 -1.2065527 -9.879548 -2.4652522 8.720631 -6.409547 2.2457051 -5.285621 -0.6340785 10.107179 0.22287902 -6.742373 0.17179608 2.45923 0.77681667 0.19660953 2.8873923 1.2637616 2.5354996 -6.3520584 -2.2297764 -2.9618175 0.7819137 -1.0132248 5.7208743 0.41795328 -1.340609 2.6733716 -0.09981738 4.1428924 6.4498925 0.15343338 -4.7301464 0.17069426 3.7665646 -8.85363 0.3613057 -6.620742 -2.1941624 -5.374535 -7.051162 5.0001903 -5.8514495 1.2769703 -1.8370662 1.4233007 0.4160553 3.9781506 1.3286656 -0.30112714 3.428861 7.771858 11.447207 -5.071872 6.1403003 3.6829455 3.3416789 -3.106491 -7.459413 -7.73279 -8.397337 6.5460157 6.986928 -4.3660665 4.496932 -0.37790585 5.130405 -3.4086337 2.9482546 2.0657682 7.843862 -4.435832 2.0997121 -3.9452717 -0.49107978 2.9496403 0.5271766 4.5063753	5'-hydroxyomeprazole is a sulfoxide that is omeprazole in which one of the methyl hydrogens at position 5 on the pyridine ring is substituted by a hydroxy group. It has a role as a drug metabolite. It is a member of benzimidazoles, a member of pyridines, a sulfoxide and an aromatic ether. It derives from an omeprazole.
5282154	-3.566567 1.2810057 -1.9551121 -2.529966 0.103371546 -9.005735 -4.6828957 2.1792905 1.5770483 0.8722978 9.471539 -10.275299 0.123411976 14.3910265 9.608462 0.69088835 7.7685857 -0.33010012 -14.457808 6.169691 -3.4386735 -8.151295 1.8147972 -5.840757 2.78669 -1.0553122 -0.73110753 9.767801 -3.2638202 -1.7105361 -0.098787695 -1.109039 5.3738112 4.7641735 1.3311837 4.495348 -0.27349496 2.438424 2.1639242 -2.7534251 -0.6405417 1.1768624 -2.6154044 -9.226515 4.569846 -2.5883567 9.038406 -5.1581078 4.0498075 9.891077 6.2740617 -0.40290874 3.1378672 5.251888 -1.7894541 4.0761566 -8.1208315 -3.9835556 -3.2392287 -2.6004834 -4.3664947 -4.350039 -2.229741 1.9718142 -0.37641746 -2.8428133 2.1173604 3.1436944 -1.8485754 6.437141 5.2440467 -3.44255 -0.75149727 1.4597424 -3.6597426 -6.1581264 -8.168896 13.278958 9.743631 8.507549 0.41275752 -5.9741325 -1.0426595 -0.0067045465 2.0308013 -0.91699326 -1.8954484 -3.5923758 12.214523 -4.6863766 -1.7620605 -7.5778456 -0.70740014 -0.5533984 3.3181367 1.6386864 2.5013955 0.680723 -5.0360527 0.6009934 0.7490796 -9.888039 -9.530554 -2.5188084 6.323504 2.0640652 -0.6970004 -4.733434 3.0688484 -3.2418754 -6.365095 -0.8089082 -2.5430453 0.37725806 8.421877 -4.6937456 0.0422756 -3.2159023 3.2531347 9.179873 6.1068625 0.8607721 -6.1104827 -3.5288985 8.996165 -7.2318344 5.833481 5.632467 -7.6857677 2.4562123 2.3258643 1.7219403 -9.266814 0.022028923 12.688828 6.9616547 -2.0526705 -4.4127903 5.2344127 9.839433 -4.8017135 -3.508264 -3.3097272 6.4472823 11.256698 -7.4804783 -1.8292779 0.16246471 -6.9371 0.3714177 9.536796 -2.8359141 -17.17238 3.7680213 -5.114433 4.970048 7.893134 1.6809425 -0.4753859 -8.82364 -4.06703 1.0424175 -1.4151596 -4.0408673 11.6844845 -4.55039 12.939229 5.466335 -1.7776152 -5.8602242 0.24932162 3.6319711 7.32451 -3.5501893 1.469956 -0.15236138 4.716821 1.6345013 -4.4648685 4.3782954 3.676843 -3.1840034 -10.601587 -4.3492227 4.6859736 -3.7403102 -6.101885 4.4795012 0.03187708 2.6857302 4.955003 -0.8469997 1.6184213 1.3956211 -8.277044 -0.062485307 4.3517194 -3.5008411 -2.2231557 -3.0046473 2.4253464 -8.5913315 3.536794 3.6975539 -1.8444617 -1.5799946 -1.854583 -1.9490421 4.6501684 2.3216379 -2.8385153 6.6702604 -0.7092098 -1.1041616 4.2222824 0.52282727 -1.1036631 5.922921 -1.590753 -4.522044 1.9720535 -8.253965 -5.3244853 -1.1042211 -5.88952 -2.657131 8.656972 -3.5356727 1.8587433 -6.768199 5.037645 9.564173 2.440736 -1.9832387 -5.4624352 -0.03653481 -2.825921 1.1244195 -0.5577013 -4.1498165 0.9033208 -6.7199216 -5.782879 -0.13973719 3.614267 -1.4283564 3.603913 -1.0615213 -2.007703 1.9472747 0.59463495 6.443461 4.2204413 1.4839516 -4.0786023 -1.583823 2.3605635 -7.6217713 2.311752 -6.297693 -0.2914819 -7.388898 -5.6278467 5.497963 -8.186403 0.54401255 -0.11373113 1.2842658 0.9363475 6.032485 5.532945 -3.662155 -0.6653933 12.867862 10.11262 -1.5759842 5.620299 5.773553 3.4742799 -1.7165905 -10.625539 -6.8746333 -6.5550647 6.369021 7.874993 -6.9945045 3.8874197 0.027070716 8.719054 2.529397 0.47317818 0.6243319 8.099059 -2.0027928 2.6166809 -5.4555964 2.8922977 -3.5668256 3.4607792 3.883325	Laricitrin is a monomethoxyflavone that is the 3'-O-methyl derivative of myricetin. It has a role as a metabolite. It is a pentahydroxyflavone, a monomethoxyflavone, a member of 3'-methoxyflavones and a 5'-hydroxy-3'-methoxyflavone. It derives from a myricetin. It is a conjugate acid of a laricitrin(1-).
25960	0.1396642 0.46274018 0.5771908 0.15990685 -3.048468 -0.86525303 1.1199908 0.9735153 -0.1802934 1.7377629 2.8436584 -0.7831406 0.6094575 -0.19649404 0.23442918 -1.8971121 -0.79444283 -0.22678266 -2.8095908 0.80110323 -2.5884526 -1.4815345 -1.833943 0.3637264 -2.076401 0.27061534 -0.90884864 0.021494277 -0.40471542 -1.8681653 -1.5315622 -1.1277127 0.79877377 1.4040681 1.5063076 0.6336865 -0.23732588 -0.3455079 0.8464771 1.7680349 -1.4067204 -1.1524893 -0.76664925 0.1646323 -0.094820805 2.0576885 1.7407923 -1.1233934 -3.240566 -2.0968742 3.3928685 -0.89178956 1.1650436 1.615003 1.5693613 1.377159 -0.46569645 -0.25911134 -1.2648188 0.28316683 1.7869997 -0.096734695 -0.119607426 -0.6487552 -0.8936268 1.2546352 1.4565046 0.84732676 -0.16419545 -1.0392458 0.43774238 0.050010838 -2.7899022 -0.4962241 -0.8564595 -0.78788567 -0.8859289 -0.98508567 1.1011589 0.44432467 -0.60268265 -2.0902045 -1.1915141 0.31015426 -0.8095574 -1.3880197 0.3387441 2.1355505 0.47811761 1.1869831 0.184095 -0.52938163 -1.1633391 -0.103648655 -1.7695034 1.3728262 3.2059815 -1.070145 0.08402008 -0.6347908 1.5694424 -0.26110122 -1.2385625 -0.20542672 -0.59706765 -1.1131787 0.047788084 0.47786993 0.5494872 1.3659639 -1.997112 0.21591726 0.8262515 -0.17469096 0.6131193 2.0326877 -0.5877229 -2.6123629 0.6692724 0.02810549 1.7356961 -2.072621 -2.1315453 -0.9388737 -0.7451173 -0.7422797 1.6189984 1.0703833 0.34886077 0.5475407 0.10304859 -0.084708765 -1.0540147 -0.48051304 1.26368 -0.09672612 2.9917204 -1.2029772 1.373464 -0.08232151 0.25076076 0.39747822 0.83226556 1.1690557 2.2077253 0.07019044 -1.1898409 2.129932 1.5741736 -1.4259657 0.3419706 -0.22335121 -2.1162448 -1.3080463 0.8184599 0.30681604 1.7492131 -0.93835074 -0.58704233 0.74381 0.08351939 0.819771 -1.35798 0.8740004 0.6235546 -2.8428295 2.5700958 1.0727522 -2.0728395 0.32710034 1.323575 0.04870591 0.34100208 -0.46440223 1.1386174 -0.2863807 1.9253858 0.8970787 1.8788971 -0.03595776 -0.792413 0.30804947 -1.2632449 -0.515431 -1.3935323 0.0023185313 -1.3156306 1.0245504 1.7895879 -0.722492 1.4940548 2.3155813 0.9001279 0.4714263 -1.3339529 0.68857706 2.1879559 -0.6649194 -0.16319281 -0.32514852 -1.5318619 -0.93457544 1.9342357 3.1625268 -0.17194928 0.07979089 0.9063771 0.07402523 1.7312185 1.3711171 -1.3907479 1.4288464 0.34978384 0.8394004 1.8723335 -1.2565359 -0.7285538 1.2352251 1.0212158 1.4788821 1.0657734 -2.4915032 -0.37837526 1.8732706 -1.2882656 -1.9653217 0.92036486 -1.3749387 0.3699336 -0.7422209 0.5103973 1.6830237 0.31732967 1.9384665 0.63607454 -0.70188975 -0.5764248 -0.4161288 0.39119685 -0.41907418 1.4740872 -2.1087334 -2.3567717 0.11118137 0.49052882 -0.19921547 1.0466318 1.3354872 -1.3530498 0.115318924 0.6023228 0.49412644 1.4736366 1.9693993 -0.42486745 0.32059726 -0.2908979 -1.3571652 1.523218 0.5103043 0.6356947 0.31888324 0.45935535 0.6875374 0.009213664 -0.97709924 0.22106184 0.9048916 1.939284 0.41118306 1.4284029 1.0721914 2.0406272 2.2307038 1.8169854 0.06993109 2.997563 0.62797374 -0.6976849 0.15591808 0.7423037 -1.9876081 -2.852475 -0.12603422 2.9558651 -1.3984387 -0.91959083 0.022629622 0.13846111 1.7649728 3.8848534 -1.1098883 1.6646684 -1.6776538 0.37730446 -0.8057941 -1.1200565 1.6969141 2.937583 -1.4697057	Sodium selenate is an inorganic sodium salt having selenate as the counterion. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an anticonvulsant and a fertilizer. It contains a selenate.
11714234	0.66743696 4.744946 -4.5838737 -1.7362401 -2.4781373 -4.0672855 -7.4771037 1.0269876 0.6750338 1.1451344 6.5609837 -5.918652 -1.8765125 8.946943 1.158394 0.10951546 6.5864005 -0.81036574 -10.036615 5.156365 -4.9992914 -3.1628957 -3.3894835 -3.7571182 -3.2705228 -1.1820031 0.06585812 9.829036 0.82212543 -3.860535 0.5134808 -0.17877677 4.2642527 5.8492575 4.2133975 2.5951414 2.372193 1.848255 0.5156034 -2.4830205 -2.8610086 2.0587296 4.3915863 -4.797213 0.19760486 -2.6502974 5.5931225 -5.052742 0.16904753 2.1517916 6.31639 -0.41982692 4.228617 2.8109992 -0.17692429 3.972209 -3.169687 -2.391203 -4.478298 -2.2786698 2.793445 -0.038045567 -2.1048646 4.148822 -2.7502394 1.8792151 2.5253787 3.2637718 -0.035941035 2.4356842 0.7159577 1.936933 -0.10087332 -1.1442857 -0.89346373 -4.220125 -2.4407325 9.652739 9.793282 6.175368 -0.545858 -4.6654077 0.28701633 4.027465 2.8501415 -4.553864 0.6198679 -2.5099106 12.372352 -5.568874 -2.208565 -5.6221247 -0.33805022 1.931005 -2.052202 4.5898933 0.099390686 -0.77567875 -4.622402 1.4266238 1.2930331 -7.4388022 -7.595563 -0.49376565 2.9271173 2.8940222 -1.8967791 -3.1865342 -2.0023832 4.9921503 -3.4476893 -0.5459627 -0.05996652 -2.5959198 5.6394706 -5.0233192 -0.44166487 1.6963181 3.9402092 6.9801364 2.7248588 -2.384726 -4.4250445 -1.7597075 5.8078465 -7.731365 9.446865 4.4112353 -1.5610608 4.9416075 4.4095435 0.18951702 -12.27503 5.8682027 11.224738 4.560403 3.1298566 -0.2524318 4.4865212 8.246145 -1.7746472 -0.7874832 -0.22149396 4.5855174 6.7839527 -7.618156 -5.8309717 6.764022 -4.5410647 -0.11075683 3.031232 -2.6195946 -9.426465 1.85057 0.12483175 -1.5563887 6.5210056 1.5997294 0.83001727 -5.218061 -3.2639415 -0.75540614 -8.010117 -3.5522788 -0.15580413 -5.8859415 11.518694 4.1226435 -4.851451 -2.8294163 -2.5324695 0.24012658 8.044103 -2.3053777 2.1092973 -3.7311409 2.12648 2.9268827 -3.241603 3.740697 3.1375425 2.1971436 -5.9979696 -2.136725 3.9823413 -0.9641133 -5.346317 3.361 -0.28120854 0.7131405 8.0358305 1.5922033 3.4904828 -2.0086358 -2.516573 -0.67737067 3.2967706 -3.7503264 -0.77487135 2.223974 4.9322233 -4.8980865 2.0805087 3.9055004 1.4727955 4.0886126 -1.0240347 -3.9561958 2.626044 3.2798514 -1.8163873 3.892301 1.651037 1.6420512 6.209001 1.9761673 -0.73075855 -1.5379463 -5.161298 0.6870518 6.1438627 -7.649803 -6.002401 -3.2386599 -3.4300401 -2.625791 2.8756976 -5.591612 1.7832135 -1.1250248 1.670541 6.147611 5.1555333 -1.7932172 -1.4012865 1.9284537 -0.8515764 2.3759587 -1.0009065 -1.9399753 -1.3692669 -7.580041 -5.6201625 3.851938 -3.2256215 -0.78668547 6.601463 2.9847038 -6.5569997 -1.6720723 4.207255 6.2748423 6.1134076 -0.32838184 -5.187199 1.2306279 3.8486512 -4.4341908 1.0987383 -5.93246 -3.347957 -1.6881977 -4.69733 3.708837 -8.793954 -1.9405828 -2.2181158 -0.17004311 2.9457617 3.1825516 2.739139 -3.7678828 0.18110931 8.908152 10.535838 -4.7406545 0.0016702488 1.6746072 -1.5523956 -3.808329 -11.327882 -4.624104 -5.384075 4.991718 3.3883746 -4.9193134 -1.8073943 -2.7489057 5.4219933 1.5830294 1.2413881 1.7006894 8.8818655 -3.8886304 3.7166986 -7.32629 2.056211 1.3264632 -0.4275959 4.6750364	Pentoxazone is an oxazolidinone that is 1,3-oxazolidine-2,4-dione which is substituted on the nitrogen (position 3) by a 4-chloro-5-(cyclopentyloxy)-2-fluorophenyl group, and at position 5 by an isopropylidene group. A protoporphyrinogen oxidase inhibitor, it is used as a pre- and post-emergence herbicide to control weeds in rice. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, an agrochemical and a herbicide. It is an aromatic ether, a member of monochlorobenzenes, a member of monofluorobenzenes and an oxazolidinone.
54686904	0.050968617 6.5359454 -9.03181 -7.6869555 -5.054149 -9.0977955 -4.210181 5.6399612 -2.2585437 8.524214 10.021209 -11.411019 0.5506946 10.973482 6.8102055 -4.5148597 14.862483 -3.0958166 -24.995014 6.8591275 -3.8605578 -15.7899885 -4.8004303 -6.5261955 -1.8253077 -1.2008295 4.141706 14.596577 -2.0499723 -14.426447 3.0896425 -0.38490325 -0.15332702 15.299732 10.517992 5.978925 -3.3701708 11.061553 -1.6472529 0.615033 -6.1335754 2.8118277 2.1313634 -13.447785 -1.4200209 -0.5627595 6.3489704 -6.2964315 -0.6518857 12.768024 9.960635 -5.6775813 7.9661922 4.5704274 2.5502372 8.169213 -4.289781 -2.172579 -6.238063 -4.936516 0.5495289 -2.519509 0.45419455 12.043477 -8.326352 1.0396 8.265137 6.949883 -4.108259 5.296649 2.012885 1.4590639 -12.544489 3.3483682 -1.8309032 -4.8508677 -8.116862 9.115019 13.135111 14.767247 -6.1136603 -4.8170857 -4.791094 9.559715 5.5056715 -4.390426 3.8819835 -2.0133617 11.7700615 -7.191047 -2.0071125 -0.68304086 -4.003839 2.068463 -2.354602 6.1473684 1.9429392 1.6957779 0.10465175 0.2557159 4.419925 -13.213117 -11.814881 -0.4265264 7.542595 1.976186 -3.6650915 -4.90694 -4.6345835 3.3907564 -12.958616 -2.2489681 -6.5843215 -6.4379244 10.348494 -4.7505665 3.7956479 3.2806828 -0.27511865 13.547861 5.102138 -1.769628 -5.048238 -0.50065506 7.372992 -14.300529 14.135278 8.233306 -5.4662585 10.127554 12.64365 -1.2848316 -16.868647 7.2693334 16.39305 3.612208 2.1999683 -0.20062613 12.212469 11.676323 -8.756288 -6.791937 -4.598493 3.8757024 9.827868 -9.026299 -5.697341 6.6685524 -13.780967 -0.4278096 8.371864 -4.811202 -21.48874 7.2974687 -3.7679405 -5.4289694 11.164293 2.692907 2.1862373 -10.584067 -7.9407043 2.2798092 -10.088679 -4.238677 3.8787644 -7.87786 19.992538 13.431955 -7.9495177 -6.8426876 -0.39491773 6.723523 9.162107 0.54552466 0.033095174 -5.5958905 9.34886 9.127964 -9.498548 4.156864 4.3771715 -4.2644486 -11.448312 -1.3496459 3.3136785 -5.9757066 -8.218611 8.237056 -0.8750211 1.5941191 7.1890497 4.31167 3.1723099 0.81195027 -1.7240932 0.07645872 8.125428 -3.6343503 1.0422798 3.9406035 2.6225064 -12.169574 2.5548172 5.3581114 0.12316239 0.7768655 3.242062 0.24616456 5.375712 5.2420087 1.3692838 11.329956 2.5088754 -2.640186 8.618049 4.8238363 -0.46859798 7.5314956 -1.1181473 3.036243 1.1043866 -8.589147 -5.4174585 3.2149925 -8.156569 -4.3931217 4.8290277 -5.424674 0.3535397 -3.4033132 5.702095 7.1297345 -0.8580904 -2.9613853 -2.2705197 6.413747 -2.6786313 -3.3068151 0.81978667 -8.351224 0.14057942 -1.8517715 -5.7406483 -0.33326083 -3.3985536 -3.7517476 2.6823606 2.852197 -1.5978909 -1.3109564 8.221377 5.581189 1.5331554 8.418835 -3.7951474 1.7292428 7.4356985 -8.037687 6.524062 -3.7263613 0.63855433 -7.8239446 -6.121488 0.10140738 -6.5421553 3.4434667 5.9711933 4.786721 6.336878 4.3702292 1.5067776 -4.879503 1.966979 15.6279335 11.455056 -7.2509384 -0.9367537 9.479716 1.3750545 -6.2843046 -19.44683 -8.176094 -5.2392507 7.2578287 5.9787283 -9.218636 1.3178377 -0.14054738 13.567812 2.8129554 4.863623 -4.604187 16.306282 -1.4746486 -2.4454823 -17.465158 8.598442 5.649189 8.060006 7.7348943	Tigecycline is tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (N-tert-butylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-resistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms. It has a role as an antibacterial drug. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a conjugate base of a tigecycline(1+).
4635684	-0.49616534 3.7841766 -5.0058465 -0.07685738 0.9067981 -3.3651085 -4.6659956 1.7789412 -1.5489423 2.2263412 4.498162 -6.222497 -0.12628779 5.666411 1.1394588 -3.47521 2.1206567 1.0412618 -9.066983 3.8157315 -3.481862 -2.089609 -2.176282 -3.3705053 -1.7762862 0.16207445 -2.6095314 3.5059197 -5.3318653 -3.9317348 -1.808278 0.6599128 1.8660275 7.756544 1.500738 3.1488123 -3.2897449 4.239555 -0.09229467 -1.6518062 -0.41132352 -0.13398184 1.5644472 -0.73178965 -3.4408553 -0.8655722 5.6814604 -4.946674 -1.6151669 -0.07803288 4.2673097 0.10858509 4.4451985 3.4386177 -2.9376583 2.9637547 -3.8187618 -3.1694376 -3.5349445 -5.151488 0.88057953 -1.8062862 -0.24521177 4.1452513 -3.7730436 1.4251819 0.5554467 2.0150037 -1.7105777 4.7521935 2.2558594 0.994558 -3.1884477 -1.5766965 -2.3212276 -3.5469854 -5.3938136 7.3589044 9.202822 8.896896 0.7907402 -3.865293 -0.083916076 5.4378977 -0.67370594 -0.7842853 -0.1765658 1.8207746 10.943479 -3.291606 -3.4054458 -1.9726892 -2.5195644 1.5741972 -3.7404902 2.6793098 4.716769 -3.3651834 -0.664077 4.7864833 0.082377024 -3.6544023 -5.711854 1.6022191 1.7891219 1.0172157 2.0979695 -4.631033 0.3559873 4.703085 -6.4076533 0.65997356 -3.657846 -2.651191 4.9709916 0.6993977 1.8116767 0.34928975 0.10339099 7.2425957 3.4702234 -2.8744166 -7.7058835 -1.8114507 5.4115157 -6.440607 9.770243 1.2252843 0.6149783 5.4975305 5.809937 -3.2961667 -4.8951755 4.7533607 7.7046943 -0.036466174 3.3560388 -1.644762 2.500108 4.946388 -3.3902383 1.009955 -0.01720193 1.0237703 8.934771 -2.3318737 -6.0897365 7.848664 -4.656742 -0.66534656 6.9166574 -3.2961082 -3.0863426 -0.095386684 -2.9688568 0.45703387 4.395716 2.0467453 1.6494808 -4.2282166 -0.2748685 -0.9945406 -9.242212 1.2076337 4.6574 -4.867184 8.927307 4.866213 -3.2795131 -2.2474484 2.6017375 0.82063437 6.797931 -1.6304182 2.166358 -1.4378508 6.193194 2.7034075 -2.5245452 -0.06990121 1.0519106 2.8798413 -3.4280634 -5.224545 3.6703215 1.996708 -3.6847188 3.875588 2.0191145 0.07741216 7.8796287 2.0320587 2.3626268 -0.1768795 -3.3293986 -3.0627913 2.3142877 -0.102179736 0.1085746 -0.8113178 -0.9223913 -8.709416 3.2054396 3.3795924 2.143024 2.0797262 0.013783883 -2.3082128 3.9672709 3.6144474 -3.1608148 5.529549 2.8848262 2.6175597 4.6787777 2.592328 -0.59765476 3.3953872 -2.7076554 -0.4626729 1.353682 -8.702631 -3.8849683 -1.4171154 -6.945954 -4.6281347 3.9389212 -4.8550744 2.0209875 -1.293792 2.025065 8.779198 1.2604351 -0.80112547 -0.78236127 2.4630506 0.15078941 1.3834206 0.500091 -0.7029957 1.6542304 -7.3486705 -3.5271606 0.5855775 -2.7915108 -2.0129726 6.9913516 -0.711271 -2.842097 0.8966787 1.2142355 3.531674 5.183486 0.68347716 -3.8442128 1.0737078 1.9085351 -5.3606215 1.6406428 -6.0567803 1.0095004 -3.1381629 -3.6556485 2.4032943 0.065369435 -3.8318877 -0.043256164 2.918799 1.9156722 4.3177257 0.60337394 -1.6278319 1.8312659 6.9726167 7.683459 -2.9485388 2.1472888 1.2009871 0.9995055 -2.711246 -6.206994 -6.674164 -5.4947815 4.499197 6.7017784 -4.527671 3.949336 1.8242228 3.2884958 0.6964885 5.5505733 -2.1029263 6.8356423 -1.8274306 2.7036493 -5.3208523 1.0175054 3.301039 1.9162949 2.2475402	3,4-didehydro-N(4)-deethylbrinzolamide is a sulfonamide consisting of brinzolamide lacking hydrogens at positions 3 and 4 and also lacking the N(4)-ethyl group. It derives from a brinzolamide.
16084218	-2.283275 9.010644 -1.8192337 -4.31345 1.5508448 -13.846191 -6.1389093 2.481831 1.30497 0.66171914 3.368536 -5.2886214 -3.4352431 5.1603575 4.2395573 -1.9894474 5.118908 -1.7063302 -17.650414 8.584975 -7.693083 -9.2535515 -2.4831865 -8.119923 -2.1645145 0.6484473 0.41865718 7.4129195 -0.0014376044 -5.9850492 -2.1023152 -3.0673943 7.140794 8.138926 6.0339475 6.9804845 1.6018641 6.1361904 1.8722963 2.169525 -9.315195 2.2532744 2.4936373 -4.6906214 -4.40675 -2.549704 6.3435693 -2.3118927 -3.510704 11.641305 8.613473 0.8063692 9.177803 3.7276807 6.0225077 2.4144344 -4.6407194 -0.13777585 -7.0958056 -0.7051127 2.9233627 -1.6905495 1.1123848 4.7059097 -5.748048 4.4572296 1.4383906 4.3662224 -1.9165151 0.44982526 1.5930897 7.342673 -5.9177847 0.9837577 -1.985799 -3.3799438 -8.674884 8.941039 6.5130486 9.305407 -1.5846691 -7.3863163 -1.6126106 1.8033264 0.67740893 -3.298056 2.7457385 0.8737998 8.782358 -1.7637701 -1.1272981 -5.559171 -0.81288147 5.3516383 0.00080959126 0.5022104 2.2836285 2.5648406 -7.1066284 -1.9840587 3.2867773 -3.8877358 -11.716505 -3.311335 5.6933656 2.04955 -0.69421995 -4.1384163 1.7653246 2.8969495 -5.3661947 -3.1986065 -1.9950079 -3.8212502 8.254549 -7.834856 3.4558144 6.1140876 2.999678 7.830171 5.663296 -3.7266266 -8.247417 -4.0433064 8.488429 -11.674156 10.799362 6.6384373 -5.1436005 4.7901 5.4876294 0.8781461 -11.486466 11.150737 15.273113 4.959991 -0.56942505 -5.731553 8.767056 9.478008 -3.0760148 -1.1656352 0.891381 2.9730499 16.074966 -12.082605 -5.850951 8.386245 -11.583908 1.7565761 11.692732 -3.3834743 -11.697272 2.1707125 -0.09929893 1.8892128 12.781956 2.066274 6.687434 -8.775029 -9.60401 -0.74827284 -8.005759 -3.3744142 5.120424 -5.1438603 22.48213 7.6254835 -8.620449 -3.11699 1.6221344 3.7177088 10.28216 -2.0431876 2.7446642 -3.5484254 8.639634 2.7365756 -7.3569074 -0.9576669 4.3768835 0.599387 -9.135627 -1.2295581 5.52006 0.4525048 -6.1024303 -0.20213205 -1.3024449 -0.9049824 11.458867 1.6830194 1.3044508 0.2989047 -5.1315804 -0.37384927 4.6844697 -0.72738355 -0.8554186 -1.482039 0.2560396 -10.100472 5.451649 7.637689 1.588647 1.2585701 -0.1841442 -0.10776366 6.229265 5.6811776 -2.703961 7.481079 0.19358717 -0.08675269 3.989329 3.4830813 -5.7165885 -0.1701397 0.9063144 -4.059201 2.6871867 -7.2434645 -7.690178 2.2992597 -6.5297046 -2.702374 2.0804272 -3.7672913 4.0472364 -1.7552905 3.7932909 9.602552 2.749655 -0.8311185 -2.8289185 1.986562 4.6853104 0.23407248 -5.809576 0.013829961 -1.6441677 -6.5044622 -4.2153945 2.187124 0.8226294 -2.1092684 5.3122926 -2.020275 -6.486195 0.53260845 3.6094122 6.52095 0.09161781 -0.73421 -2.5516453 2.3674016 6.0392284 -8.142656 -0.023439176 -4.2802916 -3.8518565 -4.1122456 -2.0873513 4.067923 -5.709929 -3.3548563 1.2660453 3.1826155 4.7579 2.8824701 2.6505194 -1.8070658 3.633219 9.436827 14.79627 -0.27636117 0.60480845 2.6837943 0.5801741 2.3879619 -8.671529 -7.4023604 -2.886512 5.5904403 5.641228 -3.3765566 2.921339 -3.6551883 8.122056 -1.4682552 5.760122 -1.082902 10.933362 -4.637137 4.1548786 -7.900212 2.183083 0.88125706 3.6647558 4.7299643	Diclofenac beta-D-glucosiduronic acid is a beta-D-glucosiduronic acid (beta-D-glucuronide) that is a metabolite of diclofenac. It has a role as a drug metabolite. It is a beta-D-glucosiduronic acid, a dichlorobenzene, a monocarboxylic acid and a secondary amino compound. It derives from a diclofenac.
638124	0.54475325 1.4183787 -0.36517683 -1.0944263 -1.0940181 -2.2365766 -1.6793762 0.14554282 -1.4626725 0.6531169 2.9437833 -1.1533312 1.3509998 -0.35143363 0.41647565 -0.10547312 1.5597261 0.24691245 -3.2510836 1.7278838 -0.75829566 -1.4525571 0.36397925 -2.7509413 -1.5227108 0.31750745 1.0186837 3.251647 -0.77752185 -1.7661002 -1.1316212 -0.7356094 0.8237005 2.2458096 2.140285 2.1895928 0.82594347 1.1309108 0.97471994 1.3759598 -0.62171966 -0.25678498 -0.15864941 -0.9260335 -1.099907 0.57673293 0.099299535 -1.1465122 -0.9646439 -0.04587993 1.3531286 0.79137427 0.47491363 1.0807283 0.7451206 0.936049 -1.3051507 0.8402144 0.048322514 -0.8036998 0.4634926 -0.42783955 0.43577126 2.0138767 -1.1809494 0.72968024 1.0657762 1.0534115 1.2093518 -1.1074135 1.8530798 1.8136405 -1.7584035 -0.482175 -1.0670729 -0.43349066 -1.969747 1.3027748 1.7345003 1.9777533 -0.72078717 -0.9790455 -0.15034582 1.5667969 0.43858445 -1.459546 -2.5221176 0.48140952 1.535814 -0.28722692 -0.009523087 -0.3012309 1.0338268 1.3518426 -0.9998987 0.2995722 -0.5292559 -0.955191 -1.5372986 0.19365838 1.7904457 -0.6859156 -1.5106714 -1.129625 -0.3914611 0.5714635 -0.6510743 0.029543918 0.25555375 1.1667073 -0.16378893 -0.9722896 -2.1203294 -1.9356852 0.21391459 -0.4581843 -0.85779154 2.397441 0.20067078 1.6004015 1.5353729 -1.42414 0.88432664 -0.8019762 0.96852964 -1.707595 2.0723352 1.6804458 -1.30202 0.645777 0.47027406 -1.4185795 -2.6311197 1.6628786 1.6073666 0.35288298 0.3698113 -0.7598955 2.97706 0.7936142 0.80700475 0.2511985 0.13439581 0.54463065 1.5332904 -3.9293976 -1.8684613 1.8953329 -0.48986426 -0.36015645 -0.5937388 -0.6141268 -1.1476029 0.4029995 1.1371185 0.1191918 0.8848026 0.7477615 1.4498426 -0.99437946 -1.9629247 0.7442261 0.2889527 -0.79173803 0.5086949 -0.97207403 2.703738 2.387396 -1.3518046 -0.121525295 -0.51910067 1.8273387 0.6342522 0.34373283 -0.15814209 -0.22981891 2.2485132 -0.020748213 -0.69386566 -0.57697374 1.2188743 -1.2456977 -2.4372532 -0.39450857 1.2120739 0.61882794 -2.4130287 0.05358143 -0.37772727 0.14104296 2.2416444 1.5671201 1.2370093 -0.464451 0.23978013 1.2006054 2.8683312 -1.037914 0.7469206 0.04343307 -0.4958055 0.062841594 0.65682805 0.7671741 -0.4492284 -0.7234374 0.9093034 -1.1280974 1.3002607 -0.74802065 -0.7904862 1.2837855 1.7552247 -1.0775565 2.4596052 -0.72550863 -0.63191 -1.629707 0.85609853 0.36466467 0.45525217 1.3804934 -2.0906684 1.185552 -1.423265 1.2113218 -0.9237413 -0.0089679435 0.27052894 0.6351385 1.0392433 1.3480897 -0.18686174 -0.34931272 -0.3101409 -0.66800475 0.7069045 -0.942422 -2.302795 -0.34539965 -0.682673 -0.34058404 -0.27353188 0.30029705 -0.48148853 -0.23317547 -0.19793192 0.27430218 -1.6470816 0.23126286 1.2940309 0.8260672 -0.41999704 0.32110056 -0.53355914 -1.1388218 2.1404903 -0.23585156 0.041978244 -1.1644568 0.31216612 -0.9513676 -0.5172881 -0.85454005 -1.0076821 0.40746668 2.4798229 -0.109202445 0.5771013 -0.8002542 -0.48509812 -0.5537234 1.3135766 1.7251583 0.0600331 0.58388615 -0.5440036 0.622403 -0.9433563 -0.4453282 -2.6035464 1.4038577 -0.10006405 0.40875584 -0.46177807 0.97903305 0.4503874 -0.48894587 0.33272055 0.71559906 1.2777764 -0.22182608 -0.340577 -0.9454812 0.2409955 0.014337815 0.25429255 0.98769176 1.3615587 0.82155687	3-chloroacrylic acid is a chlorocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is substituted by chlorine. It is a chlorocarboxylic acid and a monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of a 3-chloroacrylate.
10429220	-4.791008 2.7277963 -1.9628414 -3.584225 1.3945199 -9.480074 -5.9210258 0.58510864 -1.2071544 0.87221205 10.345669 -10.387728 2.0265608 15.742152 10.177007 1.4077393 6.3180113 1.1040261 -14.406542 7.6434507 -2.9551032 -6.3231378 3.2654567 -7.518528 2.4730828 -1.4383266 -1.3960027 11.366763 -3.2495205 -1.5868921 0.7282524 -0.76869285 5.511491 5.6371546 0.4162509 5.5145974 -0.23279643 2.0818286 1.871468 -3.5613673 -1.240846 3.212144 -1.2326214 -9.319097 4.000543 -5.141694 11.140808 -6.770668 4.104432 9.39133 7.4307194 -1.1364912 4.1383696 4.8533773 -2.7251894 3.7568862 -8.939994 -4.4388704 -4.918442 -2.847355 -5.209479 -3.5496597 -3.4833355 3.3287911 -0.050605528 -3.512516 1.1449844 1.6585385 -2.956025 7.9567738 5.162913 -1.6297171 -0.05188614 1.9114145 -3.2803836 -5.6993527 -9.297057 13.605677 10.654094 10.09982 1.3312503 -5.802102 -0.8771152 -1.2883661 1.3207964 -2.010948 -2.2100866 -5.587278 13.893249 -4.024767 -2.9174592 -8.828745 0.21972504 -0.12702201 4.760753 3.364897 2.2756748 0.8462069 -5.8472834 0.40013412 0.8746935 -10.386606 -9.549219 -3.518155 6.3668838 2.7236593 -2.123385 -7.066499 3.0670123 -1.545374 -5.989493 -3.5350406 -4.357857 -1.0892768 9.653927 -5.197495 2.2990162 -2.373469 2.0164201 7.391289 5.4948626 0.7649497 -6.3254023 -1.4924897 10.931503 -8.3081 5.887757 6.265449 -7.243328 1.930363 2.8325853 1.9609698 -10.9668255 -1.1206028 12.021314 8.126044 -3.356761 -4.57732 5.231703 8.616845 -5.6073556 -1.9551778 -3.5901701 4.6915846 12.26315 -9.986638 -2.980546 -0.65171665 -7.9957843 3.059856 11.80493 -4.785985 -18.980068 5.072098 -5.141287 5.450945 7.7694163 1.3801682 -0.8055436 -10.054358 -4.3841324 0.59370345 -1.8125402 -3.334402 12.018905 -4.69521 14.143456 6.8611016 -2.8350272 -5.7677917 0.5697781 2.3014226 7.7259636 -2.8282304 3.27866 -2.3333004 5.0701184 1.5959263 -5.918595 3.7986534 6.4266243 -2.6581497 -10.84008 -5.2328286 5.433489 -3.9476933 -8.490019 4.6066647 -1.0704682 3.1925774 4.8115044 -1.7864168 2.1401262 -0.3615009 -9.352257 -0.61733013 5.0558968 -4.5386896 -1.1475132 -2.3687458 4.0035057 -10.216541 4.007729 2.962717 -0.6925406 -0.6803921 -2.5531878 -1.5658717 7.1612606 2.8336391 -3.0779147 9.120099 -0.30081898 -1.1396341 5.078081 0.5130514 -1.8659904 6.781824 0.43262687 -5.016124 4.39275 -10.512356 -6.3047795 -0.94031304 -8.756835 -2.1679225 9.474137 -3.1939652 2.0512397 -6.710309 5.615537 11.962915 2.1504753 -3.754436 -4.965816 0.51691675 -4.02569 0.49483356 0.0062305983 -3.8953626 -0.028848842 -6.66391 -5.362537 -0.5742158 2.570973 -2.9790113 3.8390536 -1.6407034 -2.0547543 2.711434 -0.48650068 7.7104588 5.69352 0.9729809 -3.8293796 -1.7597222 1.8911129 -8.084228 1.5748878 -6.3943624 -1.2398463 -7.290587 -7.9886417 5.403715 -8.648732 -0.0052427948 -0.92124736 1.7819958 0.6315321 6.5528965 4.6977286 -3.6025379 0.09116967 13.427085 11.739498 -3.5957236 6.7133403 6.8436704 4.584911 -1.1533991 -12.051297 -9.245239 -8.005393 8.693301 8.332379 -7.252408 6.0638256 -0.32671243 8.570978 1.3337778 0.2523129 1.7632846 8.920992 -2.749178 2.979036 -5.2371216 2.8476663 -2.9814706 3.3810947 6.372058	3,3''-dihydroxyterphenyllin is a para-terphenyl that is the 3,3''-dihydroxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of catechols. It derives from a terphenyllin.
86289369	-5.181622 8.645433 0.88550425 -2.4008288 0.0018743575 -22.609327 -5.662528 1.3906183 7.785858 4.34734 6.227109 -12.707891 -7.932872 19.463816 10.423193 -2.7183979 9.088273 -5.8750343 -30.345947 13.036049 -8.437576 -15.416785 -6.096069 -8.859509 -6.2315626 2.1544557 -1.3041031 12.0522585 -1.026057 -6.6529655 1.5637971 -2.4226015 7.3896685 10.175113 14.002649 3.786407 -2.902667 8.447647 2.3407543 -1.9653466 -9.614952 3.6349509 -3.499438 -6.491355 1.0215952 -3.4219658 7.830024 -0.5012697 1.5714693 21.140532 11.450598 -3.264894 10.330007 3.955089 10.275081 2.194965 -9.802167 0.92363757 -7.061006 -1.7040678 -0.6524919 -7.559573 -3.0271394 4.4872823 -3.3744192 -1.0539632 4.4448256 6.8743653 -1.9055005 -2.678612 3.3557112 1.748379 -7.1577754 4.475374 -2.2172725 -8.3877 -18.795986 19.552486 7.6217732 9.051904 -5.751152 -10.5723095 -2.5922534 1.3041366 4.331511 -2.3849204 5.8155985 -1.416287 14.579898 -7.1003876 -2.631177 -7.621249 -0.97786164 -0.45179522 1.0374774 -2.092192 7.3766656 3.4678845 -3.198484 -2.8146348 5.373353 -8.71735 -16.500896 -2.5509603 13.436831 5.331323 0.6007349 -3.2873082 4.201191 1.6844023 -10.209223 3.3689156 1.0556782 -2.9080389 19.419107 -11.109301 -1.5786872 1.3993256 11.426478 11.695737 11.635371 2.1494367 -12.935758 -5.6760764 11.727006 -21.106096 15.9468355 11.693001 -14.281409 7.0695896 2.5211537 4.2958307 -16.033539 12.043433 26.086405 9.664151 2.7394915 -7.045912 12.7492075 17.946894 -8.484805 -2.658194 0.17964873 7.5366144 25.948082 -9.509849 -6.7729316 12.101355 -15.608532 1.5696403 15.892346 -0.6782185 -21.302767 5.112787 -4.885564 6.218787 18.906916 6.501131 12.638324 -12.044734 -15.356055 2.2884095 -6.5833592 -3.417121 14.64609 -5.386094 30.550728 10.333916 -10.129286 -5.0264707 6.2611876 11.019716 11.555318 -4.381925 0.21161503 -0.8666114 12.148338 8.887943 -5.124435 2.5201185 -3.5605602 -0.60944724 -15.667282 -3.9882038 2.8269675 -5.662177 -3.662998 -2.053967 2.8118746 0.3393888 8.721691 2.1880195 1.6378136 5.9173493 -6.474558 3.6376715 4.2284665 -2.2782526 -0.72357047 -0.4198404 3.2213392 -8.980109 5.2687855 12.90067 3.6331232 -0.29933602 -3.3840265 -1.5750399 5.5460467 8.357808 -0.91005075 5.006064 -5.0041986 -2.8605924 -0.1686646 7.5102534 -1.0394522 7.197123 1.5984887 -8.419896 0.45263666 -12.307738 -5.480367 3.8181415 -8.3564825 -8.92657 1.6232867 -3.3616068 5.9428153 -3.6206036 4.8150597 11.463728 6.001482 0.16311753 -6.380739 -0.8595943 5.271257 0.872741 -8.762154 -6.7284904 -2.564439 -9.347723 -7.7876377 -0.88773745 8.4391365 0.008331859 5.804746 -5.0568066 -4.649121 -1.138267 3.5220904 8.257133 0.33083534 5.841056 1.1622252 5.8368993 3.4818876 -16.193413 -3.7437234 -4.0666056 -6.4184976 -7.8672566 -3.1703477 5.4972095 -7.044844 -2.4794698 2.5771854 3.8698132 6.832033 5.343816 4.817144 -3.7715364 0.5745152 10.68284 21.506166 8.110072 4.91561 0.91713816 7.3642545 3.3760426 -9.010546 -10.139681 -4.6185446 8.066556 12.281213 -10.723755 -1.49085 -4.514214 16.07089 4.730555 2.079018 -2.8177521 20.050474 -4.7343254 6.075561 -13.749477 0.47868294 -5.0906434 7.297192 7.5492415	7-O-methylvitexin 2''-O-alpha-L-rhamnoside(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylvitexin 2''-O-alpha-L-rhamnoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-O-methylvitexin 2''-O-alpha-L-rhamnoside.
71745056	-2.9097533 17.791567 -1.7680067 -27.50841 1.8409847 -33.70129 -16.003141 10.773598 -19.17786 5.1618223 18.317545 -28.843605 6.3579745 0.728128 0.38467896 -12.072635 0.005954325 1.0845068 -28.917166 16.973543 -28.000328 -10.332947 -10.94199 -24.265207 -10.197329 5.1648483 9.893852 19.710033 -16.498571 -20.811186 1.593605 -10.053779 2.6335578 17.202868 7.4329066 11.00928 1.5462865 10.115343 3.7667406 24.06235 -12.067198 -1.6849946 -3.1131172 -3.0678582 -29.249605 -7.8047028 9.053475 1.3848056 -9.336255 19.109343 20.755857 9.577375 2.3683999 13.673059 11.050147 -3.758491 8.35639 -0.63965625 -11.172751 -6.99584 -3.84935 -13.384899 18.70336 13.684012 -17.0279 14.390578 11.00501 8.240158 -0.6574104 4.9509535 -0.31597477 21.01476 -23.453651 -2.3011386 -12.386135 0.143994 -17.77472 1.5131267 8.835 29.497805 -19.096428 -12.793794 -7.7647495 21.65309 11.814796 -12.468976 9.238273 9.507011 25.25584 -2.0221665 -4.9595904 -5.233003 -9.292203 12.138574 -4.5118732 7.238403 -2.268145 0.3317436 -22.78127 4.6939764 3.9655805 2.2022257 -18.900482 -16.327547 8.928989 -12.152275 -5.215598 -6.6228046 -4.3729477 21.221445 -17.70698 -20.930285 -19.49327 5.155287 14.45331 -13.087809 14.686334 17.335894 12.636558 21.015846 8.425037 -4.419876 -20.110687 -0.72221035 23.745937 -26.68756 34.284115 35.89514 6.0871596 7.750529 36.918037 4.359858 -27.004953 22.196436 24.660093 -3.4861062 -8.701748 -11.135357 34.940437 5.657378 -4.6976304 -10.679866 9.659057 22.431273 33.919025 -35.996002 -3.7787104 15.082217 -27.854454 1.7051791 15.419871 -3.8208063 -25.246382 4.9976583 -4.800272 -3.4227886 21.444342 10.102557 20.614037 -18.342587 -24.87939 1.9081911 -16.313498 -23.411928 10.560428 -27.95332 42.52119 11.6998205 -12.482715 -4.3727303 -15.541781 11.957301 14.630355 1.6782966 1.5370859 -16.33131 32.557247 26.039698 -34.848915 -36.727226 26.785397 -5.580432 -17.313055 7.519269 26.665413 5.770973 -15.614854 7.8690047 8.466097 18.833479 38.9145 17.954512 7.0198126 -18.424675 -16.184784 0.8710898 10.619851 5.392319 4.7178516 -9.10806 -5.684897 -26.30611 8.294848 14.238328 -3.4454534 -0.58292824 18.158602 11.7147455 22.233688 21.107008 7.144232 9.558137 7.494923 2.0439546 14.332023 14.899968 -23.041471 2.830515 6.90004 -0.53395784 7.1464972 -8.864251 -19.782997 1.1960689 -32.83351 3.7365687 -0.4705472 -2.7921593 -19.43249 10.138068 -3.4919822 13.370586 -18.297289 -11.608025 9.958013 12.907394 9.695358 1.2828598 1.9344807 4.3992977 12.082541 -4.2237535 -7.925429 -3.7357686 5.2729516 -15.546635 3.2366035 -1.4337499 -17.307604 11.270722 24.443542 16.520771 1.0375161 11.684393 -16.683355 7.566695 24.851477 -17.489275 7.213611 -8.625637 1.4711852 -16.969221 -11.987721 4.525552 -4.2269 0.8001754 4.589067 14.138149 20.558529 -3.5312188 -6.596795 -0.77342457 7.029729 22.003813 31.859783 -17.446184 2.3476577 8.061089 -12.096826 -5.9074492 -19.078281 -9.288917 -9.794261 17.48052 24.697512 -6.877653 7.243846 0.9300777 11.815898 -11.214904 31.596478 -2.0930345 18.764654 -15.186326 -5.976661 -20.638676 3.4468188 -0.5988214 12.228074 11.367623	Angiotensin (1-9) is a nine amino acid peptide which is formed when angiotensin converting enzyme 2 (ACE2) hydrolyzes the carboxy terminal leucine from angiotensin I. It is a anti-cardiac hypertrophy agent. It has a role as a human metabolite, a rat metabolite, an antihypertensive agent and a cardioprotective agent. It is a tautomer of an angiotensin (1-9) dizwitterion.
441212	3.139435 15.604103 -0.14304802 0.21251428 5.0264864 -17.07493 -1.7769947 11.327123 9.954363 6.461217 7.5626607 -9.978328 -3.6775317 12.676729 4.4318395 -2.3811092 4.3397117 -0.20645858 -21.72983 9.595135 -11.108633 -9.396103 -15.339168 -2.89298 -10.5799465 0.9717663 -3.6323717 8.777646 -1.1834106 -7.7540274 1.4272244 3.3156252 4.3837237 5.191516 14.127545 1.4707785 3.2979238 8.08597 1.4005944 -6.147787 -7.2647166 4.641354 -4.6114197 -6.1792192 -10.516761 -0.27628207 4.9422545 -0.2351056 0.9202529 2.657661 12.359731 -4.004005 6.586002 7.008745 10.051807 -3.969328 -2.9375288 -3.8590262 -8.54514 -8.108324 2.1171367 -4.6306868 6.0246634 7.893815 -4.9733825 0.624849 1.942114 2.3765507 4.499306 3.2921445 0.9049885 3.1890144 -13.81891 4.4919977 0.66584766 1.7853235 -12.060217 9.464777 3.7834184 4.1959043 -1.3969172 -5.738599 1.7217509 3.6336143 -2.892498 0.34555766 11.624355 2.161916 8.817106 -9.082918 -3.1350954 -3.7105997 4.942058 -2.1646059 -6.4935684 -0.081739224 10.105797 -2.6446435 4.2519875 -1.5758861 6.1258025 3.6713135 -11.275093 -0.3943251 2.9690113 -2.7523668 4.9884853 -0.9766304 4.3868885 11.660284 -9.908886 -2.3792844 -3.9795632 -3.0341353 13.051132 -1.5238461 -0.7233142 -1.240405 11.842705 5.9424424 11.009994 -1.1510721 -21.944307 0.97033334 8.757033 -11.043256 20.11096 8.314575 -2.4464605 11.683659 4.79081 4.454689 -12.704368 11.631363 21.464302 1.5888659 10.366862 -0.22913375 14.322503 12.913043 2.5229478 -2.9577022 1.3885393 9.102683 15.855724 -9.155679 -3.726256 17.8817 -15.687709 2.0163836 13.062723 0.7901852 -21.199736 -0.09119722 -3.820928 4.2096148 15.349946 12.448084 11.969522 -7.2193756 -4.113526 0.5662746 -18.090258 -2.888744 3.4959779 -9.732726 22.70348 4.4091115 -7.2260776 -4.3655887 5.515866 3.669327 11.728767 -7.1846666 -0.03496427 -4.3484445 11.275394 1.1294779 7.6527634 5.024957 -4.18578 -0.80029213 -2.8066556 -5.2300377 9.969982 -2.0676248 1.2633032 -3.5993588 0.32270366 -6.539164 11.118893 4.810679 3.3067951 -2.540882 -4.326419 4.896011 1.2798842 -6.698763 -5.1238637 -1.4716163 -3.934529 -7.6146255 9.1276 11.087095 5.8179016 5.413268 0.7592365 -6.1462812 9.011676 9.546199 3.768412 3.9520993 -0.3397312 6.90166 -1.4614885 7.6555047 1.9606102 7.716204 6.730564 -2.3301277 -4.365453 -15.460046 -4.687673 4.571873 -6.300019 -9.723775 -3.2957675 -3.50341 2.5683777 -5.8255644 -1.0762008 7.9488473 0.054130703 0.14199215 -3.750839 -0.8148398 9.830255 -3.729489 -2.3750973 -5.1076736 1.2136312 -4.9467607 -4.46601 -2.1536307 8.353505 -2.2216516 -0.7221983 -5.1322055 0.46798134 -5.025108 6.73389 5.081088 4.237469 1.3003422 0.9051703 8.009404 -1.687967 -14.909538 -4.4650917 -0.63857585 -5.1714015 -3.6048398 -2.0536547 1.7019491 2.2146676 -4.2391977 2.657425 1.007548 -0.40871733 -0.87629175 1.586988 5.852609 6.987554 -6.7725444 14.88323 4.2536716 1.5526583 -9.174843 -0.97884613 3.6083083 4.259162 -7.5522695 -4.8015037 0.7660812 4.4134545 -12.141582 -0.27922738 -6.3723235 3.3087866 -4.7367477 3.2157886 -4.7171903 7.792496 -5.6909914 1.2169288 -7.5547776 -4.070484 3.8343842 1.2208096 4.9341726	3'-dehydro-ATP is a ribonucleotide that is the 3'-dehydro derivative of adenosine 5'-triphosphate. It is a ribonucleotide and a secondary alpha-hydroxy ketone. It derives from an ATP.
69505	-3.7969992 0.10712484 0.28037417 -0.5275805 -0.365057 -4.4664392 -3.6677442 -2.5887082 -0.4812973 0.28094727 6.265663 -5.5993357 0.6850809 9.624557 5.142333 0.5237809 2.5794446 -0.10298541 -7.818583 5.4007645 0.028183281 -2.0945723 2.2598996 -3.191348 -1.3325578 -0.5896857 -1.8000848 5.930389 -0.62957495 -0.42903972 2.6325881 -1.2836615 2.5496254 3.5167773 0.49133953 2.5595684 -0.5978747 1.3514451 0.9692619 -2.3201573 -0.03413698 2.869141 -2.0194263 -4.768652 3.4424813 -5.30919 4.0122285 -4.538483 3.112581 3.6324782 3.4868264 -2.5959373 2.0997996 2.2639098 0.11189575 2.1403463 -2.6911342 -1.5603681 -2.8858075 -2.019739 -3.433576 -1.6980971 -2.7247121 3.8529775 0.99908566 -4.4003954 1.0302029 -0.43390402 0.3033556 2.7186344 1.6250552 -0.10069496 -0.3031342 1.8363341 -1.4610535 -1.8251687 -5.490674 7.2608185 4.177317 4.7534914 -0.9502209 -2.9168527 -1.3485072 -0.19017157 1.8329921 -1.1285019 -2.7555733 -3.5340228 7.8085537 -1.35565 -2.4359927 -2.543845 1.7410969 -0.020821497 2.9664047 1.8771815 1.805368 0.8134106 0.013126224 -0.716009 0.6666757 -5.285627 -3.7668014 -2.3244731 0.9504513 2.9692326 0.052264605 -6.1635823 1.8797355 1.2276765 -2.2676628 -1.7145826 -3.538422 -0.33063453 4.2204123 -1.3444011 1.0969254 -0.28337932 0.52908486 1.2561777 3.3394778 0.41343045 -1.1212335 0.07007672 4.6072383 -6.1256013 3.9552846 2.4156847 -4.144471 1.4733311 1.217858 0.5468952 -5.6107855 0.8355546 5.6373024 3.3183537 -0.074869215 0.08606404 2.6199367 4.1076922 -3.634231 -0.8260387 -3.1390128 0.8886592 5.5976105 -5.4506574 -1.15994 -0.36538965 -2.4137475 2.1738484 3.8377342 -0.9407308 -8.085603 2.6234431 -1.5758339 4.0747833 3.9218993 -0.34330785 2.1276047 -4.7076783 -4.5545635 -0.046842672 -1.0786285 -0.96640986 6.4066195 -2.4241366 5.431134 4.9918923 -2.0947995 -1.7556365 2.4912648 1.7866925 2.7217717 -0.8438168 2.55058 -1.4865545 2.5221982 3.004677 -3.3214095 0.14284165 2.2471948 0.23092893 -3.576972 -2.2499847 3.2244196 -2.4888783 -3.9527833 2.0728667 0.4288586 2.184612 0.021528572 -1.6078277 1.7505636 -0.6509305 -2.2761667 0.13955054 1.5892804 -3.4470181 0.603728 -0.77420247 2.437189 -1.6524155 2.488774 1.784822 0.10892485 -0.8534677 -2.0654256 0.28105253 1.8790125 2.2852526 -1.7914481 2.2162242 -0.41696548 -1.4786397 2.3757463 0.43141648 -0.43813345 3.8325474 0.56813 -0.7774869 3.2101073 -4.3485956 -2.7433326 0.42169455 -3.909025 -1.8828447 4.290613 -0.8385002 -0.4225594 -2.3996115 2.2331727 6.011204 -0.5031799 -2.4773932 -0.56710565 1.1492237 -1.802175 0.4626852 -0.64438117 -1.2404051 -0.03143335 -1.0941042 -0.64717996 -1.0326073 1.0230486 -0.39510152 1.7771504 -0.9828035 -0.89911854 0.47840965 -1.7512182 2.5801446 3.8057837 0.041234262 -1.7829926 -1.0765159 -0.59651506 -3.1279857 0.623518 -2.1444468 -1.7395034 -3.3524375 -3.0077267 2.6496809 -2.7488399 -0.1784288 -2.1163173 1.0821314 -0.5933847 2.6209197 1.1960198 -3.3621016 0.94926465 4.724749 5.4120355 -1.8764007 3.0431612 2.8308384 2.8884075 -0.7849264 -5.859962 -3.3239887 -5.890672 4.105522 4.715703 -2.2627757 4.0538197 0.0677499 3.14977 -0.6519181 0.84724396 0.9735601 4.995583 -2.5123515 1.4918731 -2.173485 -1.1959748 -1.6563478 1.5022527 4.279415	3,4,5-trimethoxyphenol is a member of the class of phenols that is phenol substituted by methoxy groups at positions 3, 4 and 5. It has a role as a plant metabolite. It is a member of phenols and a member of methoxybenzenes.
14389182	-3.003727 5.6471972 2.3282292 -0.8903277 -0.56442225 -18.241533 2.501415 -0.43521035 10.0482855 3.8366535 -0.9742949 -4.352793 -7.8139453 3.5541441 3.459619 -1.895849 4.3798723 -7.5291443 -18.806805 9.428181 -5.167654 -13.252347 -9.138755 -5.1219554 -6.445404 2.0115564 2.805397 4.8380456 0.8935085 -4.8960457 1.4868027 -1.1829579 3.4587665 8.456076 13.464604 1.6280048 -4.241947 8.053664 3.176644 1.6103758 -9.292558 4.433318 -1.3808181 0.74479926 -3.0975819 0.15087672 -0.7316665 5.7229934 -2.1177237 17.465084 6.261847 -2.1848378 8.266132 2.18053 13.121236 0.85860616 -3.508389 8.561112 -2.6841426 -2.0510058 4.6467547 -6.2317085 1.6662022 4.569212 -6.9573464 1.1942936 4.6102233 4.160855 -0.6653459 -5.687683 1.7066952 4.434908 -9.908991 2.4707491 -0.5924767 -6.8033013 -15.084223 8.782477 0.33771592 2.8534577 -8.520239 -7.652335 -5.0655365 3.5010498 5.34285 -3.0975153 6.344776 2.7860365 6.351758 -2.1268914 -1.3350083 -0.43421292 -1.1086571 4.998855 -1.998499 -3.6413984 7.4915395 2.181536 -0.5297275 -3.8123696 8.010076 -1.5692023 -11.985432 -0.7293776 7.8611426 2.909795 -2.8051233 0.8513883 0.9591425 4.1610603 -6.7278986 4.522 2.6768649 -1.6275754 11.446989 -8.850584 -2.6485255 6.043185 8.5855 7.4425244 7.2067585 2.4021676 -8.885301 -4.3831205 5.9925084 -15.19275 14.4638405 7.6419845 -11.18984 7.0158987 0.2068621 4.6509476 -11.219604 14.096171 18.401102 3.401002 3.9212341 -2.6230428 15.408261 11.457055 -6.1379027 -0.8526873 3.2406678 4.3452234 18.636566 -7.9892726 -6.9003706 13.355937 -10.260622 1.6335227 7.0132003 2.6952934 -7.975773 3.2683387 1.0833117 4.259138 16.347227 7.3806257 16.514557 -4.3693547 -16.820127 0.88111377 -7.3862977 -0.77290475 4.3485904 -3.2489321 24.349743 7.268456 -10.472454 -0.74739695 6.7282505 9.4886675 7.6030126 -0.85440826 -2.633411 0.38745564 12.255944 11.885386 -3.56182 -1.460721 -8.056817 1.1656296 -9.949238 0.36389172 1.1210598 -2.671968 1.590878 -6.7858424 2.949153 -0.64341533 7.296296 4.4136558 3.3606584 5.326835 0.27555323 5.882002 3.1244242 1.6284733 1.8487918 1.1978714 -0.5021054 -1.3139763 4.5164638 11.869365 3.3125536 -0.39699543 -0.07296479 1.146807 0.63648224 6.769599 1.866563 -1.5637687 -5.785139 -2.5601406 -2.4604092 7.1803994 -2.9509504 -0.80185264 4.5151386 -4.5273056 -1.8699604 -0.46265587 -2.4650707 8.507461 -3.827604 -8.052264 -7.6459155 3.6369302 2.7949872 4.161124 0.15076332 2.8870068 1.0577316 1.4831493 -1.882228 1.8352288 8.107555 -0.807204 -11.337707 -5.1547766 -3.01561 -0.9636185 -1.7765255 -1.3071413 6.170133 0.86707497 1.9927616 -5.2671885 -3.155494 -2.4639456 4.1674004 2.9297218 -6.0720196 5.470103 5.101867 7.247185 1.2200464 -12.189226 -4.4111648 3.3953261 -5.7049737 -5.533949 1.735381 -0.4244285 0.62069374 -2.8694675 6.360116 4.707202 8.967527 -1.9324416 0.5547519 0.76107585 2.0846274 2.2360094 12.312491 11.44955 -1.9998884 -5.4952817 5.3208694 5.694161 -0.871007 -1.7739613 3.4358108 -0.0111016035 8.013853 -7.8702345 -4.666727 -2.7815933 10.219425 3.1328642 6.0660195 -6.799311 14.612331 -2.031585 2.2520733 -13.932095 -1.9226553 -3.9512923 8.044449 3.4331758	Chondroitin D-glucuronate is a mucopolysaccharide composed of repeating beta-D-glucopyranuronosyl-(1->3)-beta-D-N-acetylgalactosaminyl units. It has a role as a mouse metabolite. It is a conjugate acid of a chondroitin D-glucuronate anion.
443650	-3.7262897 5.150054 1.1535931 -3.7773135 1.2504641 -17.552645 -4.6007767 1.3625419 4.668038 1.9053634 8.289292 -11.833643 -2.8759646 16.746773 12.368683 1.1206297 8.979095 -3.3034444 -23.840548 10.04009 -5.651297 -13.821353 -1.0652828 -9.37677 -0.5295211 1.359019 0.3502271 11.170061 -2.1425214 -3.0869977 0.47191674 -1.0796603 6.7754292 7.417829 6.7227216 3.7082243 -2.2145267 5.862683 2.6082673 -3.190559 -7.256408 1.3467549 -2.4443064 -7.9107914 3.6109073 -0.9124908 8.64805 -2.049458 3.4686418 18.544128 8.606299 -0.5345071 6.853823 4.4505153 4.0886893 4.4009404 -10.644432 1.0465118 -3.707264 -2.502777 -3.3885021 -7.481893 -2.322116 3.5764868 -2.1169202 -3.508856 2.8913567 3.8704677 -3.7638366 1.8811582 6.5416536 0.27272782 -3.705593 2.8933048 -3.6269438 -7.9893885 -14.126449 17.08509 9.339379 8.079176 -0.9511947 -8.249771 -2.9299655 0.3943016 3.694342 -1.9203455 2.7490165 -2.4938016 14.563629 -6.230962 -1.0005885 -9.24031 -1.2683922 -0.18459447 3.3416607 -0.2323105 5.5377393 3.0141823 -6.6474347 -0.081262395 6.142698 -9.530869 -15.092031 -2.9423816 10.60749 2.7006197 -1.7150398 -1.854476 4.6335363 -2.9583564 -8.67934 0.98836994 0.07092524 -1.3366954 15.548712 -9.748142 -1.2967099 -0.37142372 7.4282336 11.83959 10.066149 1.3277748 -11.692732 -4.515339 11.17943 -14.857571 10.037463 10.279325 -12.289259 4.1256375 0.52604705 3.0457869 -13.685591 3.3996935 21.726603 9.771182 0.061228454 -7.817803 11.710348 13.796733 -8.472748 -2.4314318 -0.60408425 6.725081 20.858929 -11.212823 -5.291158 5.577869 -12.088253 2.5824661 14.402013 -1.5012953 -20.44355 4.620461 -5.015327 8.433952 15.037574 5.1387014 5.6752157 -10.697381 -9.65436 1.6844857 -3.5525122 -4.103509 12.806474 -4.59224 23.476685 6.6333675 -3.780901 -5.8164496 2.1672735 7.380279 11.360056 -4.930354 1.279417 0.9491899 9.680779 5.5141435 -5.574073 4.254856 -1.1281595 -2.6437 -15.29486 -4.463965 5.617974 -4.8470387 -3.852182 -0.35726583 0.05602771 2.4678369 8.010904 1.4843644 2.2572947 4.305762 -8.884013 3.0524068 5.171673 -2.9912271 -1.4341798 -2.9443989 4.36791 -9.638768 6.1583085 6.6151667 0.07277234 -2.3953862 -4.226706 -1.1395307 5.107832 5.4196568 -1.0612167 6.729273 -4.1761875 -2.2307165 2.074975 3.2479491 -2.0395489 5.8982954 1.7010154 -7.6454015 1.4266515 -9.389521 -5.191418 2.4615748 -7.051951 -6.400847 3.7633815 -2.8404496 3.7524195 -5.020797 5.3549194 10.307893 4.6613545 -0.63207614 -6.8339696 -0.6362106 1.4646819 2.0164647 -5.4774528 -5.7826843 -0.48717463 -8.318426 -6.0403547 -0.08390927 7.374446 0.07991565 2.4278495 -4.0400205 -2.3224664 1.7605168 1.4921638 8.705505 0.63598114 5.106468 -0.804295 2.6709876 2.2829702 -13.333564 -0.98497546 -4.431098 -3.2847407 -8.7643175 -3.714739 4.758194 -8.267427 -1.0654733 3.147681 2.6898477 3.9232924 5.432009 4.7018366 -3.0128846 -1.4454415 14.107405 15.593045 4.417189 4.839573 3.5971274 6.4461513 1.9200618 -8.1277895 -8.894908 -4.317746 5.6400666 11.747542 -10.134886 2.0762124 -2.9469144 12.849306 3.8845313 1.4491287 -1.2319934 13.972761 -2.1633306 4.567248 -10.195562 3.351724 -6.0790105 6.865734 4.368361	Delphinidin 3-O-beta-D-glucoside is an anthocyanin cation consisting of delphinidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a plant metabolite. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-beta-D-glucoside betaine.
86289600	65.93185 162.26198 -25.49371 3.213389 42.137825 -182.81519 -52.322296 115.73254 102.594925 66.66656 82.354485 -120.56552 -21.489607 169.6309 29.1073 -22.811941 62.071728 3.234219 -255.5765 123.15977 -91.08895 -96.98638 -145.55696 -50.763966 -109.22728 0.116647005 -32.613644 118.8511 -14.65039 -106.13355 13.021052 32.50017 35.59473 75.60105 151.1752 5.804094 28.926575 86.11673 -0.9892898 -76.96375 -62.697315 71.522705 -7.8543234 -45.980717 -101.94859 -11.249784 43.147602 2.5775914 16.513636 44.636803 117.08542 -60.85246 56.456383 67.22704 86.294876 -55.554924 -34.76012 -54.244507 -100.418976 -58.228558 31.048723 -31.931442 47.31189 101.35669 -69.71388 -10.2894125 11.408569 49.916374 45.367397 3.6053946 10.327699 30.133585 -126.46682 47.94296 -9.278266 18.435394 -138.69054 122.77298 56.024395 62.478306 -45.321262 -91.07277 39.918297 52.154213 -41.531418 -14.661893 118.925606 33.977745 105.2035 -107.73725 -34.367916 -33.61288 37.00724 4.464804 -62.73218 7.224698 86.79927 -43.407726 14.677723 -28.691473 23.455048 6.0239596 -133.91702 -16.23408 70.96161 -7.220608 57.479073 -52.788517 16.733671 132.37798 -95.92349 -21.67635 -31.788515 -24.70734 155.14859 -39.24032 0.87785506 -4.485152 128.6602 71.44604 118.25115 -21.567614 -218.62384 -15.835877 115.142235 -142.11224 212.74489 84.49815 -26.067774 125.57058 62.822 34.99983 -156.99141 142.82388 230.15108 19.097902 101.954216 10.476488 117.9011 155.96487 32.875504 -33.695198 19.5761 79.14316 203.49448 -51.38459 -50.230625 203.49309 -148.67912 27.719498 139.36183 14.522564 -213.10757 -22.919508 -43.31423 59.505096 165.01184 134.13843 119.477264 -87.888306 -85.94269 -37.47592 -214.28781 -32.884686 22.900969 -107.14192 266.12207 76.90544 -86.783005 -38.177895 59.722946 -0.5309857 121.53885 -64.20631 21.978376 -35.090294 124.74644 31.160728 68.28448 73.29878 -21.333612 10.377194 -20.857145 -40.36038 107.79182 -32.972008 2.1922987 -50.719444 13.390395 -61.803513 126.67303 15.59109 6.129204 -21.013762 -50.204712 74.8817 -18.945322 -65.200516 -47.034767 5.166286 -11.482709 -82.46877 71.12405 96.86741 88.734245 56.02753 22.552126 -89.44559 75.65928 87.21399 49.76971 42.78511 -28.423388 92.2749 -16.66856 93.70765 32.62295 70.207405 21.440638 -57.61357 -34.89463 -192.74844 -57.514484 28.581392 -91.85729 -105.2157 -54.598347 -59.659977 48.296158 -61.150265 17.654303 82.47628 10.94421 15.418437 -43.950077 14.906285 117.83577 -9.39225 -19.33823 -53.13427 28.466108 -88.58804 -62.16555 -7.625199 53.280807 -30.706749 26.371252 -60.881294 -14.088161 -29.666834 71.84926 68.430336 50.069004 -4.3379507 8.3266115 108.95747 -16.62749 -175.30313 -52.777187 -25.612442 -50.714153 -25.4123 -44.95824 34.597897 2.4862864 -54.015263 17.909845 11.922817 2.6946914 13.424363 19.78737 63.846497 68.35882 -61.330654 175.69304 38.70334 50.04914 -101.80981 -8.2014065 26.605171 46.092113 -104.76033 -43.154808 18.456831 37.216923 -131.80605 -16.21681 -75.32191 38.47948 -48.92028 3.969937 -63.637268 148.05028 -51.366116 15.310573 -98.276535 -46.058224 24.886475 -5.2766547 50.638012	5'-d[CCGTCCATAATCACTCGC]-3' is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, eight deoxycytidine, four thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-G-T-C-C-A-T-A-A-T-C-A-C-T-C-G-C.
91486	1.4696411 4.349555 1.5515133 -6.560952 1.3105066 -5.275215 -3.1282578 4.6801343 -5.3983464 2.8908775 4.98003 -9.651606 -0.19870862 -1.8285944 -2.3490944 -3.134214 -2.7308946 2.9942944 -9.592114 0.42556706 -5.9212394 -4.1527376 -0.6900664 -10.905804 -1.9863877 7.0194964 0.2796835 6.036497 -4.6091137 -5.359627 1.7812209 -4.464555 -1.1401582 5.0266557 6.4753866 4.859631 -5.7002206 11.465818 -2.8797398 5.935742 -2.7341096 -7.9859285 -0.92620087 -1.9420241 -8.544261 0.21777467 -2.7980692 3.8544724 -0.9358436 7.0205445 5.6346955 2.9960706 4.1435156 4.161171 3.6379037 -5.533264 2.877333 -0.5907978 -0.041391805 -3.6670964 -2.389603 -10.063744 3.4527085 11.511229 4.2421145 0.7997228 0.47628868 -0.3426265 0.46286452 -1.1173048 -0.40541834 -0.58632857 -4.002263 4.468285 -2.519582 0.6699338 -0.30009452 5.5253687 0.6842347 1.6419568 -6.908547 -1.7778078 0.7913422 6.220869 2.7376525 -1.536509 4.7001944 3.0651214 11.274895 -4.082847 1.8835361 3.6964035 3.3878646 -1.2917446 1.6215262 1.1001672 0.29014415 0.71687 3.140637 6.477923 5.5099764 4.535073 -4.383095 -1.5791972 -5.9133 3.0014966 0.86576474 4.211029 2.2908657 6.4892335 -4.079589 3.289637 -6.8694234 -1.8639821 2.7162251 -2.0337393 -1.5441369 3.6390586 5.7469425 8.471247 8.914919 4.2009954 -8.161367 0.16444437 1.9368298 -10.459039 5.886907 9.845908 0.23013282 3.6070836 9.966635 -4.4789543 -3.3133328 3.8529038 6.586932 -2.7101722 2.797442 2.6130686 12.537547 -1.8346437 -6.2099247 0.8708925 1.3244233 4.6328416 10.518773 -12.585014 -4.4108505 9.437915 -6.6960406 1.9354378 3.1811147 -0.08487412 -6.7811394 3.310272 -4.178796 3.5350595 5.897897 9.199571 11.732827 -0.57903516 -7.241987 1.2554926 -4.997784 -6.6604514 6.249676 0.99667734 6.8186736 6.4496913 -2.5422761 6.399081 2.5062013 8.394604 -0.79091793 -0.3346488 -2.905444 -0.48886913 12.785122 5.736442 -11.15315 -12.711969 0.31387776 0.27815104 -5.0376773 1.2944053 7.1518106 3.7601798 -0.32685515 -0.044675298 6.065174 7.788084 2.572215 10.69451 -3.083274 -1.0780029 -0.33954564 2.3042097 0.47918928 5.7621245 4.021372 0.5321957 -4.6374574 -0.57686883 3.641522 2.7392757 3.1629138 -6.5594196 -0.24400267 -0.16402325 0.39915174 0.5531115 -1.808696 -0.8701303 3.6343226 -6.254925 -0.8685555 0.551318 -5.9988832 -0.25796193 7.6294026 -3.9604557 -3.158265 3.701488 -3.3059056 4.665081 -15.804654 1.4042233 -5.437667 0.1602546 -6.3163056 7.0964804 -0.1797082 2.1160736 -4.958552 -3.295498 1.5556931 -0.53989977 9.228695 0.87115794 -4.0519795 0.3600089 -1.072568 -3.3548362 3.4104145 -2.2239854 4.7523327 3.310204 0.5927286 -3.0354626 -3.5486753 6.042456 5.4301577 -0.1249301 -0.9677972 3.2503865 1.5258824 -2.947465 4.642222 -6.976752 -5.6913276 -2.0245934 1.0043631 -5.018541 -0.07090479 -3.100616 5.598904 0.33933538 1.9422297 -4.915842 7.134133 -2.942306 -3.8648746 -3.301245 -0.7678844 0.60736334 2.8218563 9.528698 -3.1391425 -4.0964403 6.1245065 -3.2982633 -4.3336225 -1.5593699 -2.137214 -1.6238979 8.894585 2.1231518 0.50542045 0.46627492 6.1473536 4.457016 7.118475 1.3889616 6.3182592 -2.045201 2.1225376 -8.398678 3.5527215 0.06156361 3.5578358 4.808658	Sphinganine is a 2-aminooctadecane-1,3-diol having (2S,3R)-configuration. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, a human metabolite and a mouse metabolite. It is a conjugate base of a sphinganine(1+).
72551434	-3.4831839 4.8692236 -0.85740745 -3.3051908 -0.40129146 -17.735178 -2.8899214 3.2960632 7.203655 1.5682921 7.5209093 -11.533329 -4.3550634 14.885687 10.50638 0.29357487 9.596399 -3.5756729 -22.561274 9.821261 -6.798166 -14.031045 -2.6448064 -8.501679 -0.098415 0.33045405 0.5785068 10.808711 -3.0813172 -3.333317 -0.65271765 -0.019734621 7.34207 8.414649 7.921465 4.994095 -1.8106585 5.9634647 3.7346191 -1.5410498 -5.807299 2.547523 -3.4176726 -8.713865 3.0608525 -0.93458015 8.308644 -2.3400779 2.646956 17.457958 8.608862 -0.41630757 6.053871 5.538808 4.170143 4.941452 -10.030526 -0.32807478 -3.8325405 -2.716757 -1.8081446 -6.953536 -1.8543695 2.9853914 -4.1125913 -1.1625277 3.6859312 5.4678073 -2.4414828 3.6874785 6.1008053 -1.4057591 -4.870986 2.26744 -3.7938027 -9.845696 -14.287477 16.711725 9.333648 9.819476 -2.2961588 -9.786417 -2.551823 1.561875 4.148595 -2.2598186 0.7223933 -1.0452803 13.190914 -6.1756554 -1.917795 -8.486652 -2.3889086 1.6843673 2.405152 -0.97234654 5.478556 1.5786338 -5.6237264 -0.97606564 4.1192694 -10.38745 -14.42301 -1.8271106 10.447133 3.1768126 -2.174699 -3.5981205 2.7720027 -2.4367712 -8.693232 1.3776178 -0.17680228 -0.35027397 13.067129 -9.010214 -1.7467445 -0.4834268 7.852701 12.55374 9.338295 1.7192292 -10.749046 -6.4017196 10.78855 -13.395004 11.914039 8.629216 -13.282218 4.818166 1.6396557 3.136898 -12.927983 5.144832 21.578487 9.295896 -0.14688984 -6.1472363 11.534534 14.529937 -7.2520666 -3.9151967 -0.93177307 8.268375 19.627625 -10.575471 -5.1680427 5.7203164 -10.816708 1.1131692 13.4053335 -2.1844668 -19.520844 3.8953404 -5.024785 6.990135 15.137953 4.705595 5.8196583 -10.604327 -10.72409 2.0164642 -3.9091108 -4.3822865 12.712965 -5.85581 24.84811 7.903835 -5.703632 -6.3263383 2.5544903 7.1611457 10.666799 -4.339328 -0.031389263 0.7633301 9.397123 5.499815 -5.6151757 5.0092773 -0.53907835 -3.0748684 -16.41993 -4.3459487 4.9526744 -4.79551 -4.852284 0.9229801 0.2877531 1.4149388 9.45579 1.5803345 3.2650654 4.420679 -8.773746 2.1882823 6.0568724 -1.8808081 -2.1347544 -3.0961456 1.4072883 -9.2138405 5.400055 9.01214 -1.0497859 -1.4525565 -2.214445 -1.2667656 4.7876987 5.0270066 -2.141411 5.927828 -3.837737 -1.7880763 3.8042154 3.5320153 -2.7047017 4.692299 0.5185547 -7.099731 0.41712087 -9.125457 -6.3628917 2.118556 -7.0131564 -6.546488 5.0381064 -1.8702538 4.2881794 -5.6269293 5.324839 10.5087185 3.616921 -0.9631432 -7.099362 0.072635725 1.7744983 0.6460693 -5.370959 -6.1316032 -0.7476006 -8.541278 -7.58309 0.45681655 6.248056 -1.4594903 4.435435 -3.2144752 -3.2058325 0.52242786 3.192902 7.7703195 0.49273777 4.007252 -1.3334665 2.92058 3.5045395 -13.70079 0.79957837 -4.3718834 -3.0151703 -8.97693 -4.2969003 5.5716686 -8.585818 -0.6722036 3.6028376 2.268689 4.749516 5.208133 5.872953 -2.492693 0.0075497404 14.387064 15.388608 4.3612185 4.592707 2.7741513 4.774406 0.38615313 -10.063054 -8.498907 -4.0387573 5.256601 10.612014 -10.541678 0.68674946 -1.8884192 13.405377 4.6062837 2.5665495 -2.740483 14.355981 -2.267537 3.2757413 -11.241929 2.9617622 -5.839316 7.1437902 4.4678426	Myricetin 7-O-glucuronide is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 7-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone, a member of flavonols and a monosaccharide derivative.
7470	-0.8546934 2.697005 -2.159438 -1.7146437 -0.40166157 -3.4534698 -2.483388 2.614412 -1.3475318 1.2661378 1.863281 -3.2894564 0.9493515 3.0587602 1.6919513 -0.87248796 1.388851 0.16055247 -3.7105176 2.158423 -1.8045913 -1.7391711 0.33759224 -3.5983765 0.9933966 -0.6644315 -0.3410307 3.2804625 -1.9087139 -3.038682 -0.31769764 -0.78890926 1.7945006 2.5728385 -0.26631096 3.34801 1.4287864 1.0270118 0.0067689605 1.0604521 -1.2953438 2.605089 1.4730784 -2.7231336 -1.1920497 -1.0672668 3.6110632 -1.2277186 -0.9043167 2.2274294 3.301486 -0.3779735 1.206897 1.8446648 -0.12174994 -0.965477 -1.8107902 -3.0276852 -1.3690217 0.23829177 0.13261278 -0.8914382 -0.39802027 0.5781086 -1.9240079 1.5617484 -0.2324703 0.52900475 -0.6939571 1.1427473 1.2025338 1.0681074 -0.97625196 -0.14540425 -1.2896038 -1.1320454 -2.6981237 1.5238582 3.1564605 3.1704028 1.236752 -2.003481 0.89711875 -0.24479987 -0.71890616 -0.9491097 -0.0037425607 -0.5249 2.4135857 -0.7955308 -1.2424557 -2.3226118 0.22408532 1.396623 0.8552343 0.6917851 1.1071092 -0.51863426 -3.7495596 -0.37157583 -1.780594 -2.526155 -2.5981572 -0.90075386 1.5944593 0.20239834 -0.64804435 -2.4259288 0.4962283 0.65674984 -0.610548 -1.3846866 -1.9600079 -1.9253929 2.4543405 -1.692266 3.1304922 1.3345398 -0.10606651 2.730683 -0.050484657 -0.46686947 -1.4924374 -1.2810049 2.8244386 -1.9234416 2.47624 2.2514265 0.024316717 0.84233046 2.6584797 1.7828155 -4.081391 0.77909046 2.1281962 1.5079783 -1.2751685 -1.4624696 2.13229 3.0581686 -1.1195855 -0.35295242 -1.1706445 0.9145941 4.645727 -4.080161 -1.0481608 1.2103227 -3.0893564 1.4332883 3.200451 -2.8934097 -5.2310257 1.0395789 0.26115924 -0.45236295 2.124306 0.3253582 0.91450274 -3.3603756 -0.96487135 -0.8558802 -1.2917631 -1.1783935 2.3572617 -1.7623544 4.5071406 2.286587 -2.490156 -1.3740425 0.6209211 -0.6005415 2.8419871 0.27506799 0.7589553 -1.3057202 2.723841 1.4312761 -2.0325782 -0.12328476 3.9755046 -0.42032894 -3.0111148 -0.23340322 1.100328 0.4306693 -3.6123145 0.96428096 -0.7899576 0.41717088 3.6044784 -0.87230796 -0.14760278 -0.67546964 -2.7248433 -1.4346046 1.6092772 -0.23036358 -0.19280678 -0.7497374 -1.1449804 -3.933402 -0.031283602 2.1474144 -0.4159322 0.9767227 1.701347 -1.4079016 3.6572747 2.3862135 -0.5690243 3.537858 0.8651847 0.37843817 2.6266994 0.5149626 -1.7141961 1.169134 1.1890888 -2.0824223 0.7527552 -2.575169 -4.79425 -0.45397624 -3.5193224 0.47635862 2.4624405 0.11794214 0.5775392 -1.3845401 1.5724756 5.3424473 -0.010470329 -1.9830903 -0.7912995 0.22719836 -1.2142708 0.29522523 0.069954515 -0.6129791 -0.0803536 -1.3411858 -1.6947759 0.7556467 -1.3605292 -2.7300105 2.3396773 0.69293416 -2.7132025 0.84829503 1.38514 2.942802 1.4373267 -0.6927969 -2.1220272 0.17757177 1.8922977 -1.2606361 0.40946588 -3.223553 -0.8559594 -1.2320465 -2.6217878 1.3457875 -3.4974499 -0.28932938 -0.17014746 0.20689704 -0.104027405 1.4169633 0.6661268 -0.24013649 0.77885866 3.8324635 3.973412 -2.70358 1.186383 2.794232 -0.052410036 0.29559562 -3.4997785 -2.4284031 -0.8992262 3.0082676 1.0763706 -2.093535 1.7809174 -0.010307863 1.9385642 -0.15895993 1.6285812 0.1765677 3.1326423 -1.662971 -0.07189977 -2.8609707 1.1494777 0.22961453 1.2176178 2.9300752	P-toluic acid is a methylbenzoic acid in which the methyl substituent is located at position 4. It is a conjugate acid of a p-toluate.
65859	1.2381542 7.312536 -0.9028743 -4.522018 -0.30601546 -4.2349033 -7.9952974 3.0510294 -4.597932 1.8776593 4.5559406 -4.615094 -3.044051 5.637594 -0.20053183 -0.6286247 3.2089164 1.6529418 -5.356163 4.065205 -4.7380323 2.1021838 -5.170025 -6.6374755 -0.15995923 -1.3351012 0.13537246 6.198461 -2.959366 -2.6366096 0.2791962 -1.4515642 -1.121967 2.7543755 1.1256425 2.1580808 3.2817142 2.6513088 -2.394492 -1.5217215 -4.489975 -1.4872048 2.986925 -0.43577045 -3.1773825 0.033513542 3.958666 -3.1383176 -0.8858341 1.7657417 4.6080933 1.1238135 1.5943701 -1.3384461 -3.5391588 -0.6461075 -1.0726644 -0.85076094 -4.1736054 -1.4238591 2.8563693 -2.8130813 0.61177 4.626051 0.008302985 1.5048676 -1.1922632 -1.2430735 -0.40963712 2.1239197 -0.5939675 1.9107015 -0.9885412 0.081742 -1.1807839 -0.3006187 1.0989436 7.215276 4.2530403 5.2790036 -2.647296 -4.1437807 2.0163314 2.6399217 0.8456379 -4.770165 3.7358475 0.8154503 9.662827 -3.0660272 -0.9328729 -4.571933 -1.8947355 0.030127764 -2.2797487 4.2916584 -5.126504 0.23356542 -4.8388777 2.156421 -0.65859675 -2.9330964 -4.7628174 -2.8145995 1.5693978 1.1536145 -1.2264082 -0.3079951 -0.3687825 2.4088893 -0.8014804 -3.7704427 -2.8116965 -1.0683041 7.979186 -4.0319486 -1.6017904 2.1451845 2.2621357 3.761147 0.06941137 -0.03805479 -5.2886577 1.6058733 4.2190332 -5.176997 4.6531296 6.49241 1.3828307 1.7343354 3.3241503 -0.2737387 -8.739037 5.0801973 5.8571253 1.0268253 -0.53112197 -1.1744773 2.768806 1.6003715 -2.915843 -0.24247493 2.6879234 3.64716 7.421081 -3.6479855 -3.1198764 5.612732 -3.6632426 1.9991084 5.6146593 -3.1076467 -5.126867 0.61959004 -2.1787176 0.5700946 2.1587214 2.4429018 4.157166 -3.372986 -2.3498328 -2.4150379 -7.434706 -3.2554564 1.0130728 -3.8886967 10.5468025 2.064217 -1.7488616 -0.6747632 -1.334571 -1.4065971 4.7035656 -2.2304232 1.5601343 -0.6157639 3.1084764 2.4881358 -6.20187 -1.1606588 4.4978647 0.32310665 -3.928989 1.4411902 3.7177105 0.28091133 -1.2893294 3.1097052 -1.0751443 2.6213684 6.3057723 -1.0356529 0.8648406 -1.3886173 -4.1976137 0.07783425 0.8269395 -0.27907223 0.31967342 1.0107393 3.7582672 -3.8800082 0.728137 1.5742598 2.8427918 1.7987132 2.2422535 -3.0526125 2.0373843 3.9459674 2.6362026 1.7830006 0.49502942 1.9961796 2.8001928 -0.4820298 -0.21833158 -1.9499393 -1.3874811 -1.3767483 4.0549107 -5.8032923 -2.8834426 -3.5015576 -6.9045167 -1.5866257 0.8646056 -1.2821108 -0.51911837 0.36296985 -0.38008636 2.3002338 2.3546765 -0.5076142 1.1785429 -0.45818686 -0.5174152 1.5571234 -0.6792036 -1.8886088 0.3452456 -5.3441753 -4.474386 -1.1823183 -0.37372687 -1.1087679 0.15491256 0.852075 -4.686146 2.847765 6.543492 5.3480625 5.4296093 -0.7845208 -3.451132 -0.16751423 3.3759272 -4.0626106 -1.0516658 -4.509663 -1.4988862 -1.3172743 -3.088237 3.030663 -3.1357315 -1.8149381 -2.7091215 -1.2289459 2.550942 2.9688091 0.43472824 -0.63998264 -1.8296002 3.1913786 9.267831 -1.4825015 -1.5275226 -1.0410298 -4.3840256 -1.1428287 -5.8714867 -2.7185516 -3.8488836 2.7662032 3.9535384 -1.9652303 1.4878883 -0.64975685 2.436917 -1.0096035 0.5604128 -1.4608073 7.827103 -4.4035487 1.1351957 -6.196741 -0.34064144 -0.4393447 0.053257316 2.9470508	Levodropropizine is a member of the class of N-arylpiperazines that is N-phenylpiperazine in which the amino hydrogen is replaced by a 2,3-dihydroxypropyl group (the S-enantiomer). A peripherally acting antitussive drug that is used as an alternative to opioids. It has a role as an antitussive. It is a N-alkylpiperazine, a N-arylpiperazine and a secondary alcohol.
103814	3.1715274 3.118474 -2.1028218 -2.3151546 -3.2385116 -2.9607306 -3.5654714 -0.5001641 1.0886344 6.9529567 2.436729 -1.4890875 -0.75624657 7.618424 2.1363637 1.3551909 7.3271604 -2.5061452 -4.9775023 4.4977603 -3.2901673 -7.2915444 -7.205871 -1.037169 -4.6709647 0.37952018 0.6605489 8.271778 0.88390535 -3.2250237 0.30059257 1.0708858 -1.67527 1.8930117 6.8303185 -0.37214756 -1.1344423 3.9266493 -2.2497182 -0.28914464 -3.1618557 2.5498223 7.0815372 -0.29737824 1.1639628 -2.360423 0.9023701 -2.194203 -1.677112 4.245657 4.5367413 -4.123649 4.4272785 -1.0684712 3.8861542 3.9507837 -1.1456628 4.1549964 -1.287778 0.73723555 3.8782692 -2.2848797 -2.5502844 6.9894185 -2.4501674 0.38403288 0.5220514 2.332736 1.3883092 -1.9183636 -1.3016995 2.6501088 -4.8557405 -0.62605965 2.2736866 -4.0553193 -4.066535 5.044919 3.317205 2.9430552 -4.377984 -0.4497466 0.36742276 4.7626166 2.3100848 -4.1541576 3.487544 -3.6109252 8.271681 -2.687844 1.3355474 1.0752256 -1.5789745 2.94354 -2.6730213 2.3225822 -0.25923795 -0.079823285 -1.9959334 -2.2454827 2.5789 -6.5113735 -5.6921544 -0.66314346 3.7955756 1.8220112 -5.280134 -5.3195014 -2.7970295 5.19986 -4.5633354 1.1063224 1.5039599 0.71723086 3.5539787 -4.9749827 0.15305972 0.040353946 4.1690984 3.845283 1.606288 1.8328162 -1.4977461 -1.7178537 4.7718678 -7.501484 6.3217435 2.4092891 -3.2387903 5.0631638 2.9948049 2.0866997 -8.126495 3.8325453 6.692212 2.2414331 2.1985674 1.8426578 6.6655817 5.654094 -4.0689573 0.095289655 -0.60111266 3.5139732 1.6766278 -4.8669767 -3.1994684 3.4978013 -4.5240865 1.2389641 -2.4491413 -0.88165176 -4.6050496 1.8807449 3.1562414 -2.2438552 4.255409 4.003075 4.095388 -2.5868163 -4.8100996 1.5365237 -3.7031038 -2.3936257 -5.6881666 -1.1272742 4.6823854 2.3572536 -4.9593563 -0.8790674 0.3101924 2.330529 1.0119349 2.0560594 -1.2004673 -2.347553 0.7532873 5.4170237 0.040740356 2.213973 -0.14482254 3.564766 -3.7569327 -0.9774492 3.0538902 -1.9780614 -5.2392015 0.7740225 0.8606583 1.2790437 5.151117 3.7066138 2.7613301 -2.7888968 1.1533766 0.49298203 3.8759599 -0.111603335 1.4913446 2.7741768 1.8588226 -0.963495 3.2786577 4.150527 1.4179126 2.0277455 1.9423857 -0.7930808 1.5021739 4.054865 0.48371983 0.79100764 -2.5091608 -2.5727146 1.3308406 1.9098091 -0.056922205 -2.8902555 -0.3083583 -0.52804965 2.159551 -0.8850963 -1.7266798 1.629421 -2.4868941 -3.3480983 -2.1300442 2.0403695 -0.042467892 2.168093 0.33928636 0.07718207 3.7139456 -3.2434497 1.5884175 2.4345632 1.7422355 -0.31215447 -1.5400127 -5.624262 -2.4795253 -0.041477025 -2.021433 0.611676 -3.142844 -1.3289928 0.017209262 2.1415417 -1.2510227 -3.8042083 1.1832695 1.5675397 -1.3726091 1.2379462 1.4480458 3.2293937 3.6863654 -3.7375271 1.7557453 1.3751782 -5.6116796 0.6306451 -4.066995 -2.1087482 -5.5378313 -1.9933438 1.3575646 -0.91133946 3.0843766 -0.67370397 -2.5150068 0.0409775 -1.5289139 3.3995624 3.421257 -2.747739 -1.0907809 -1.1062068 -1.3194784 -3.3326416 -6.7084403 -1.6849327 -0.2783017 1.4464117 -0.38858673 -6.32758 -5.849332 -0.9902172 4.7931724 2.6211798 0.53661394 -2.5937393 7.463996 1.7454329 -2.9403043 -7.591367 2.1569486 -1.3789647 0.031065831 3.7030902	6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol is a carbobicyclic compound that is 2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol which carries a methyl, methyl and prop-1-en-2-yl groups at positions 4, 4a, and 6, respectively. It is an eremophilane sesquiterpenoid, an olefinic compound, a secondary allylic alcohol and a member of octahydronaphthalenes.
71365	-1.6206226 1.544801 -2.4525099 -2.0997481 -2.6212575 -4.8998675 -0.43089116 1.3382396 -0.9310366 5.582697 2.3242517 -4.0218163 0.42164913 0.40962982 -0.71499246 -2.392347 5.8128786 -1.4408131 -5.092466 4.44325 -2.5361047 -6.7019806 -5.428943 -4.0218725 -1.9083899 1.6647949 2.066995 4.020795 -3.3257499 -6.9980903 -1.1339446 -1.672521 0.33607924 7.7712746 5.888783 3.3121567 -3.5252557 3.0497022 -1.9517032 3.6118054 -2.6869988 1.1438177 4.8673406 1.8341085 -5.1573915 -0.6476404 2.0627573 0.08862698 -2.9194686 1.6349604 5.1921806 -0.6746359 5.089272 3.931169 2.3096151 2.6981053 -0.056233805 2.6402197 0.03602229 -2.0488317 2.8462553 -4.219205 0.5190022 8.251061 -5.1556625 1.8496184 3.137707 2.6015635 -0.6844006 0.28234196 -0.5068038 3.1160815 -7.838721 -2.5163937 -2.041878 -4.491357 -6.449694 2.4556816 2.8860285 5.352345 -3.5694075 -3.1911898 -1.250203 6.377429 2.4563603 -0.24106316 0.5934039 2.647634 5.930509 -2.2620451 -4.1984463 1.9589448 -0.0716464 6.908649 -3.4408908 1.9911602 2.5764604 -0.50304157 -2.042363 -0.5099996 3.9699116 -3.9044917 -4.70377 -0.1931501 1.4762204 -0.5647611 -2.447582 -3.2239537 -2.5080996 6.7357974 -2.449989 -0.78281426 -6.5571637 -2.5537891 -0.05142927 -3.124473 1.9218018 1.4064451 2.2085242 5.5819273 1.3229179 -1.3304198 -2.1436286 -1.0514818 5.9432845 -6.5623155 9.435241 1.6452019 -1.0201203 4.269701 3.360322 -0.10523108 -6.755723 7.4463825 7.8183036 -1.3244324 0.7287575 1.3111293 8.925069 4.3572106 -2.0717764 -0.30234128 0.14456263 3.33256 9.221837 -5.524804 -4.6308694 9.051044 -5.406308 0.04594052 1.2147377 -1.7344613 -5.415711 2.2821717 1.6776152 -2.7961023 4.559874 4.777755 7.5095024 -6.132948 -7.869347 0.67233884 -7.7634587 -1.0274817 -1.7008857 -3.0195985 12.368502 7.059256 -5.3694744 -2.6865523 -0.35521817 2.245858 5.489302 0.70227635 -1.4720299 -4.1223507 7.8952727 6.8987007 -3.295942 0.2829013 0.8855812 -0.2270669 -3.2168565 -1.4431331 3.4074135 -1.1909378 -4.851344 1.2365266 1.545324 -0.10351659 9.877205 2.3981137 2.5340784 -2.2865398 -0.38516873 1.3598714 3.851354 1.8130908 2.4551077 0.04162904 -3.5428157 -4.267527 2.725858 6.716373 -2.5468714 -1.2451596 4.2938585 -2.5301638 2.0219953 1.1456677 3.3763416 0.9342793 1.976339 0.37563217 4.1969805 3.0537004 -4.0599513 -1.9545587 2.0091455 0.15242204 2.3090978 0.5381576 -4.062148 1.3244722 -9.747738 -1.13441 -0.45147216 0.90249634 -4.8306127 2.292312 1.6795728 2.3478546 -1.365478 -3.4000168 0.23532519 1.9278982 2.5142372 -1.6545768 -2.3736005 -3.4720213 1.5199177 -1.2552541 -0.2842002 -2.055287 -0.9568996 -2.15458 2.3820047 -0.82367516 -3.657944 -0.40675393 6.214972 3.7808805 -3.122123 -1.0560648 -0.5771245 2.7797332 6.326658 -4.4821396 -0.119757384 -3.3919544 -1.1444205 -4.2926326 -6.0199504 -2.9045134 -1.5175831 -1.9743519 4.7676716 3.8045244 6.821428 0.2485154 -1.4283702 -1.0388894 3.7385914 6.236455 4.2756 -0.5088135 -0.7686552 1.5317487 -2.715431 -3.9555442 -6.4583607 -0.9211267 -1.3822594 1.7840705 2.5759335 -2.0195737 -1.7211645 2.7483559 5.070721 1.9432281 8.918556 -4.244164 6.90485 0.90867645 -0.46817207 -8.634601 1.4007096 1.9983861 3.9962454 3.7473042	Penicillin O is a penicillin where the side-chain N-acyl group is specified as allylmercaptoacetyl. Antibiotic isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite.
441680	9.0644865 5.504551 -0.8282528 -4.2664623 -6.753576 -2.3787146 -6.2668247 -2.1056378 1.3589106 10.650443 13.789457 -9.976214 -3.12934 13.277657 2.489338 -0.0839054 15.908276 -3.4212127 -10.423389 4.094577 -5.3425674 -12.555964 -10.1863575 1.3856659 -11.925683 2.9705894 -0.8579514 20.988281 -0.75498694 -9.277441 4.5983377 3.660616 -5.1211886 7.1639423 14.8913355 -1.1319356 -2.1112564 5.5139484 -6.1219435 -0.2890699 -7.6971097 5.2567387 17.532967 -5.775496 -3.5764632 -2.0114434 2.223249 -0.90999013 -2.0929167 5.4905686 7.8494163 -6.830639 4.8169494 0.20798782 2.3452518 11.377754 0.60724366 10.531891 -1.876412 -1.5069956 9.245974 -10.997879 -2.6228855 18.235706 -5.5620046 -3.3890533 5.1683965 3.5933182 5.3409114 -5.303567 -9.435804 1.3729578 -10.6225395 -2.8051639 6.097135 -5.797207 0.068912655 14.410705 5.158327 6.327602 -5.1463027 -0.94699854 -2.3353531 11.873971 4.3873024 -8.025898 5.3999023 -6.8659964 17.281767 -5.1594534 6.1321297 -3.0010421 -6.1407075 3.6446617 -2.1393278 8.9652405 -1.1644723 5.4541817 -5.808303 -2.9745808 2.497684 -14.23457 -7.79004 2.7888834 5.0745687 7.711655 -10.572643 -12.846618 -6.8641286 12.299896 -10.0751095 5.8104444 2.8696525 -1.0908717 9.602676 -7.331689 -0.7911503 -1.9421589 7.3102503 11.867446 3.352954 6.384763 -3.6209576 -2.638647 11.458755 -16.185135 13.300006 4.9927773 -2.9519439 10.783053 3.1393192 1.2175785 -13.729238 3.4552877 9.433238 5.3945975 5.4061403 5.6525803 14.050278 8.773864 -9.256304 -0.6119354 0.75506836 6.629832 0.7893907 -10.982104 -8.8502865 7.958794 -5.174957 -1.3290105 -9.279728 -2.2141733 -8.672143 5.0451055 8.880493 -3.6400394 4.806238 6.597604 11.536739 -5.942646 -7.014278 3.4913907 -8.350248 -6.8977833 -16.903059 0.11752294 11.53966 3.9535007 -7.5520988 -4.293282 1.4229436 8.929636 -0.6631709 2.5521574 -5.8250055 -5.355551 -2.382829 11.337801 -4.941903 0.13568847 -5.284769 7.3087163 -9.413854 0.8342351 7.391562 0.9286595 -5.3650675 2.7269776 2.6139133 4.061926 9.577762 8.368517 6.78304 -10.382379 6.710411 0.44391674 9.679663 -0.78890824 2.9296086 5.593276 3.8204985 4.9495797 6.521882 12.114346 4.68368 6.1957507 8.035076 0.45849675 2.5449946 7.8144994 -0.05917193 -4.4267225 -8.799265 -10.362336 3.840274 2.9966516 1.1842692 -5.450566 2.4412217 5.3485885 8.262567 -5.7216206 -8.011645 -1.7885083 0.15407707 -10.875615 -4.942053 3.1058517 -0.73343754 11.7104435 -2.4952185 -0.06247969 4.126784 -4.9973927 4.073172 4.9791946 5.5498815 -0.43690434 -3.0376036 -13.759131 -7.5349617 1.9963645 -5.8854074 2.5268693 -9.407601 -2.070228 -2.09384 10.057835 -5.661589 -6.352626 2.6084285 1.7650043 -2.6060867 1.7931132 -0.1493927 12.1112585 6.5311623 -5.458608 3.0511181 0.35193843 -9.737282 3.9352882 -7.8093967 -1.0338489 -5.4726634 -5.474273 1.861399 -2.2958415 8.311433 -3.5890567 -0.7950068 -4.412975 -4.9598937 12.433055 9.98774 -1.3329817 -4.1646304 0.34035292 -3.3983755 -9.00122 -14.661257 -4.691083 -0.40485868 0.7634779 0.11073851 -7.56827 -15.578251 -0.91601586 13.559825 6.492623 8.128833 -1.4395723 17.365715 2.8400214 -6.441284 -18.07797 -0.03447701 -4.328949 1.6292902 8.931262	Hopane-29-acetate is a hopanoid that is hopane substituted by an acetoxy group at position 29. It has a role as a plant metabolite. It is a hopanoid, an acetate ester and a pentacyclic triterpenoid.
4475104	1.5512854 7.094458 -3.3265839 -1.4644752 2.450884 -7.682893 -2.9060888 3.5097558 -2.107367 4.4357014 4.131181 -7.7311935 0.3070945 -1.264046 -1.1781634 -2.6003025 1.4539956 -0.8803464 -11.20449 4.630514 -4.0710697 -3.157559 -3.9231274 -4.3727446 -3.464694 1.3524007 -1.1409876 4.0455475 -4.580574 -5.433852 -0.8154266 0.8667773 0.5886748 4.8297796 4.7259626 0.8819538 -3.20393 4.6703525 1.0263437 1.9643339 -4.1719866 1.7055088 -3.5833027 -2.1061869 -7.5848584 -0.18608758 0.146577 -0.46360403 -2.8105395 2.034535 4.099209 0.20019053 0.7354961 2.3501768 3.9146085 -1.3684194 -1.6531181 -1.1808302 -3.5166438 -4.83339 1.1120598 -4.203193 5.2956553 5.803762 -2.9184878 3.0135245 3.395161 1.2735181 0.5269274 2.8332536 3.1979873 3.8264775 -7.7203484 1.2348397 -1.9717641 -0.27440262 -3.8693647 2.1126077 0.9953404 6.230102 -4.034684 -3.7147486 -4.26861 3.884854 0.31856906 -2.2399094 2.162856 3.8634758 5.935726 -1.2397733 -2.0475397 0.85519075 -0.5352158 1.5980448 -3.1027718 0.24038291 2.6866407 -4.5102477 1.5190909 2.3327758 5.2005 3.6593666 -3.8694582 -1.7666656 -0.4361447 -2.5247817 2.6702564 -0.74775 0.041406434 4.1504416 -3.8481228 -0.4015826 -4.665779 1.3144324 4.5733423 -1.5190665 1.4656893 -0.019777581 2.0773299 3.4756029 2.5911765 -0.30085635 -7.461316 0.29633355 0.9714678 -4.725781 7.8292084 7.206437 0.57311964 3.16495 6.4573927 -0.26069605 -2.8519237 5.523988 5.394255 -2.3494236 0.68384683 1.6110481 9.116453 1.6464328 -0.68163794 -1.5142272 0.726573 2.9094224 9.216291 -6.2541747 -2.9088688 9.55382 -7.058676 1.6428413 4.812684 0.9750124 -3.4101536 -0.15297073 -0.91945046 3.634381 6.6837845 7.2785177 6.318586 -2.1433449 -5.7343073 -0.8142808 -4.3882704 -2.3306353 3.8037753 -4.4038486 10.041035 2.7779188 -3.193861 -0.5322868 0.5379476 4.141776 3.388548 -1.0314093 -0.5031822 -2.8218987 9.986417 3.6132183 -2.9039762 -6.513315 1.3186104 -1.5543449 -4.516295 -2.3890655 5.325831 3.3426647 0.2988966 -2.8961964 3.8871183 1.8263382 7.0801325 6.1678824 2.2668831 -2.0748544 -4.435951 3.3358471 2.3539367 0.916007 0.22562598 -1.7868967 -6.93234 -4.148894 2.332271 3.9105816 1.9040103 -0.17775996 1.3603405 1.3680451 3.2621686 4.1121182 -0.33333203 0.9621081 -0.10912314 -1.5508807 1.0042554 2.6635516 -2.3691654 1.5737835 6.5324416 0.47493345 -2.3418965 -1.6542817 -2.3636055 3.3793054 -8.072772 -0.38095185 -4.5815296 -2.100578 -3.9954715 2.6158116 -0.82499623 3.5944462 -4.654005 -1.0255325 -0.39149177 2.6579971 5.3739552 -1.5488832 -0.7071983 -2.3222733 2.5771108 0.5825144 0.5101994 -0.821533 1.6928608 -3.0694752 0.15002017 -1.752393 1.4302843 2.8038554 4.059691 0.18682276 -0.75381017 2.7239556 -0.05539587 4.405731 1.6735082 -8.30286 -0.16888736 -0.19696388 1.0219295 -3.928924 -0.47183684 -2.5571966 4.9760175 -1.145508 2.598077 2.8996625 2.4273808 -2.3789768 -4.4912653 1.9610989 4.0490456 -1.869723 4.14383 3.672194 -1.1912755 -4.2502875 0.5052641 0.6660078 0.4750243 -5.3839564 -1.9256583 -2.042075 4.933986 -4.367441 2.5901031 -0.8804019 1.5342302 -2.3288271 4.802247 -4.221471 2.7481382 -2.3113306 1.8146627 -3.945518 -1.1289597 2.5681486 3.3831978 4.4285007	Lombricine is a serine derivative that is serine in which the hydrogen of the hydroxy group has been replaced by a (2-carbamimidamidoethoxy)(hydroxy)phosphoryl group. It has a role as an animal metabolite. It is a member of guanidines, a serine derivative and an O-phosphoamino acid.
25010746	-0.87105143 5.044527 -6.670623 -21.083 -10.161524 -7.8826604 -9.612336 11.066093 -9.246815 17.311607 16.100414 -14.705899 15.5740795 10.145686 11.796986 -15.092415 12.706088 2.1725557 -30.142895 -12.850526 0.8564332 -14.059012 -7.159631 -24.172415 -5.920137 -2.6802945 7.166048 38.60183 -12.838893 -15.29546 -4.0105944 -2.2421067 8.262392 6.6332474 19.403008 12.785697 -0.770248 11.529275 1.7816424 0.99520344 12.066166 -8.120922 -0.002730975 -19.001995 -16.9666 7.196271 2.7656524 3.0812333 -2.6421633 15.007425 17.337744 -7.6227856 19.862448 21.624897 10.992602 -5.7368274 -10.891605 -8.315062 -2.508331 -15.197764 10.013626 -16.248648 0.98056334 23.708189 -10.179658 8.002122 6.9897594 -6.9485927 16.607527 2.417931 13.67759 7.9514647 -24.162973 4.3560324 -9.3033905 -0.4650795 -16.084696 8.416157 13.429865 -7.510336 -12.95335 -1.3383164 -6.6693397 9.879086 5.1311326 -0.3699925 0.99170554 -6.3523245 17.915792 -5.7189713 -3.06823 6.437027 20.858002 3.3919618 1.7091553 -0.6264813 12.4931965 0.60404164 3.8473053 -3.6812563 6.2144656 -5.4560843 -19.793404 -10.574915 -8.310295 10.90404 -2.6844158 -4.99343 13.235299 7.8536334 -7.9402995 5.5858293 -25.667042 -4.2296987 -5.80679 -10.975194 -8.395842 8.070056 13.097035 30.634813 20.961052 2.9704652 19.377449 7.7884526 6.586613 -34.295567 20.134272 21.514044 -5.9013557 19.271452 15.009485 -4.356318 -23.76216 12.059045 23.201601 -2.752584 -5.045217 5.6132555 42.52359 23.027037 -18.533531 -0.2657429 -3.7253351 17.149855 15.651978 -54.585007 -7.601187 5.5127134 -33.537106 5.4155235 -10.0457115 -3.4284241 -38.920647 16.398783 8.214605 -3.5555887 16.221756 26.11775 34.70221 -16.61124 -33.742558 8.539069 -4.1699667 -22.240131 10.368762 -4.2014103 6.637592 24.726147 -16.29148 3.9116545 8.05162 21.87596 -0.21557039 8.655351 -12.396507 -7.027327 27.050179 20.731335 -15.72007 -12.901891 4.092027 -0.9041889 -20.834663 -3.3065085 21.596909 5.962902 -14.701333 3.4142237 0.82417613 7.66226 3.4791298 27.610216 9.782196 -7.7941866 -0.63242894 3.1838787 17.531979 1.3729516 5.64677 9.122107 -1.8146527 -2.1312823 11.379666 12.343921 -5.2187824 -7.260343 7.444104 -10.426702 8.866484 1.6909436 -15.812863 12.520681 2.0144799 -22.45831 13.210993 -6.681137 4.942988 -2.0784073 18.711103 -7.128949 0.8336792 20.336079 -19.740053 10.549576 -31.918892 14.7171755 -6.152008 5.8722525 -0.71865314 4.421562 5.103888 8.303745 -10.187879 -15.116647 6.6989117 4.3588476 7.151702 -12.1130905 -9.534998 -19.065538 -3.815099 6.440227 -1.8477942 -7.663819 -5.5753965 7.0436344 1.8386886 0.20381302 -9.820199 21.350798 8.860534 0.75463945 2.1159217 3.652634 2.0071507 -8.52287 14.508596 -15.772198 -6.2093277 -9.655656 -4.054556 -27.29956 -13.038556 2.37971 -3.0834405 16.462862 10.096883 8.584278 10.905222 -4.3293157 -10.084031 -7.1290054 9.818019 15.237282 3.0618465 14.643066 0.15166222 6.4167747 10.298128 -1.4194757 -28.826376 21.176468 -15.227213 -2.607339 17.514109 -5.4796963 -1.6506361 -3.9354932 26.53099 18.535267 20.208345 9.341868 14.511464 5.88929 -0.834992 -15.44824 8.432257 8.635214 8.126203 6.434831	3-decaprenyl-4,5-dihydroxybenzoic acid is a dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a decaprenyl group. It has a role as a human metabolite. It is a dihydroxybenzoic acid and a member of catechols. It is a conjugate acid of a 3-decaprenyl-4,5-dihydroxybenzoate.
21593552	4.4622498 0.6833966 -0.7291744 -1.8340153 -3.6594527 -0.018272966 -2.3694136 -0.6503081 1.7442874 4.4952188 6.2509346 -2.7557893 -2.3772626 5.42903 1.5903602 0.11706881 9.110795 -0.8518671 -5.1113367 1.9122608 -1.2456566 -6.98155 -5.779138 2.3621652 -4.6665225 0.973242 -0.294924 9.103022 0.05302401 -5.3536615 2.2588286 0.9920983 -2.5672731 3.6379504 7.9779205 -1.4110956 -0.64624894 3.6815472 -2.972728 -1.716913 -3.5746408 3.1762989 9.538417 -2.9627655 -0.76512873 -1.1844555 -0.1306515 -0.98866516 -1.3643422 2.648057 3.7832863 -4.2372103 2.5927768 -0.4784411 0.39109114 6.8179846 -1.2246693 5.827065 -1.6105269 0.12028669 6.1261177 -3.9255393 -1.5536724 10.111731 -2.6073709 -2.603221 2.1424274 2.6240125 1.8199543 -2.4711807 -5.016409 -0.5177747 -4.48535 -0.61319864 3.7281866 -1.8382654 0.6616787 7.18962 2.564376 3.5995665 -3.253937 0.19788991 -0.18531199 6.804406 1.2533443 -4.3837004 2.2463093 -5.0805492 8.491185 -2.812181 3.3527324 -0.68500894 -3.604096 1.1623764 -1.748623 5.071477 -1.7919047 1.9702246 -3.2414932 -1.9104903 1.2573999 -7.787956 -3.8866649 0.48274934 4.326439 4.593755 -4.5719748 -6.7983656 -3.4761162 6.0435324 -4.875947 3.9717355 2.7759287 -1.4556501 6.0036287 -4.3965535 -0.4751367 -1.4977776 3.3703396 6.2745776 0.720579 3.2690117 -0.92670494 0.115023896 6.0201793 -7.665316 6.174134 1.2104323 -1.5951974 5.816351 0.35696998 1.2721704 -7.411996 3.4654164 6.3109794 1.7347438 3.063761 2.0498195 5.6524763 5.0790176 -2.26335 -0.6962152 0.08468001 2.3495216 -0.9841145 -3.9588351 -5.8188367 4.4927545 -2.419921 -1.4005237 -4.919003 0.047292024 -3.7168922 2.3649142 3.5646904 -2.3005908 1.5424625 2.9017663 4.4687304 -3.3273213 -3.0400145 0.37094128 -3.8462873 -1.8805109 -7.125604 0.16436905 7.022328 3.0009625 -4.905051 -2.7362816 0.7143741 3.9981928 -0.5459515 0.42410874 -3.69129 -1.9825482 -2.0835474 4.6757684 -1.3651944 0.9687401 -3.4401793 2.8480358 -5.064431 0.92619336 2.7859855 0.6365378 -3.7389119 1.903263 0.638152 1.4817247 4.7930956 3.059329 1.6134632 -4.259735 4.115106 -0.15707141 4.6706905 -1.1997063 1.5709743 2.8234055 2.9358804 3.5361369 2.1903112 5.925299 2.1319182 2.7433228 3.7559574 -0.2065167 0.90316486 3.577142 0.2741719 -2.063651 -3.5874624 -5.289413 2.516531 0.46089327 1.4971821 -3.010645 -1.4773932 2.918558 3.935977 -3.5409849 -2.2193367 -1.3442647 -0.062837884 -4.618158 -1.7617757 0.7648435 0.8981479 5.2595625 -1.3613924 -0.5199392 2.705617 -1.2735603 0.9836678 2.3721747 0.95012903 0.42967469 -2.6586947 -7.586239 -2.5346603 0.42698938 -4.474046 1.8266655 -5.1402483 -1.5232173 -0.34966666 3.9713228 -3.8439422 -4.2468014 1.3803543 0.16690955 -0.3842306 1.0645223 0.024842367 4.908908 2.6257854 -1.9134037 1.1461456 -1.0990489 -5.7157226 2.1185555 -3.5918992 0.21007845 -3.3852193 -3.3755975 0.2719736 -1.6126485 3.9946258 -0.6366689 0.46005577 -2.2440605 -2.207657 4.8704596 4.418029 -1.5748353 -2.2138562 0.73251754 -3.6357284 -3.8245702 -7.406268 -2.3118556 -1.0020227 2.098783 -1.0472056 -4.043289 -8.025015 -0.41682434 6.815056 3.5266156 3.3779454 -1.9290411 8.240947 2.4220126 -3.496407 -8.445699 0.8333 -1.9260817 0.23797643 4.53338	Dihydroagarofuran is a eudesmane sesquiterpenoid that is octahydro-2H-3,9a-methano-1-benzoxepine substituted by methyl groups at positions 2, 2, 5a and 9 (the 3R,5aS,9R,9aS stereoisomer). It has a role as a metabolite. It is an organic heterotricyclic compound, a bridged compound, a eudesmane sesquiterpenoid and a cyclic ether.
2374	0.3984949 -3.201955 -0.107683 -1.8333111 -3.8737168 -0.8339312 -0.8570899 2.533479 -0.050103042 3.1812344 5.937367 -2.4100544 2.7512105 8.39036 4.280862 -0.6214406 10.149016 0.21909183 -8.622262 0.60813683 -3.2896667 -4.0073504 3.3308342 -6.028323 -2.1679223 -3.5653024 2.4407995 8.299576 -4.2439194 -0.9407948 0.9233418 1.200037 4.2437496 7.564645 1.1472777 5.147869 4.92082 0.13555366 -1.4428377 0.3756799 -0.4672076 0.49794948 0.370769 -6.6199403 0.38763934 0.14323144 8.782352 -3.1732578 1.3469458 5.877095 4.1835313 0.14912874 4.713254 1.1445622 0.4262258 6.80402 -2.2605014 -2.535189 -0.7281064 -2.124285 2.722884 -4.268063 1.8149737 4.5765896 -0.41773704 -3.8116322 3.187375 1.8823546 -0.19838282 2.4440627 0.4847523 1.7508152 -3.887627 3.785824 0.26425835 -0.6113567 -4.7433705 2.542961 6.7364006 2.3705065 0.7091682 1.0753999 1.213859 1.9966011 1.379481 -2.0403888 1.3455482 -0.78548783 6.020452 -2.0537763 -1.65404 -4.1547394 2.2681735 2.569378 2.6756268 4.0191336 3.5587213 4.8743987 -0.59163624 2.4678016 0.4110322 -2.0086079 0.66520697 0.8213625 0.56667393 0.589352 -4.2440557 1.8570518 3.6633356 3.107323 -5.9245954 -3.8489823 -4.790327 -4.2818456 -1.0457284 -0.98154885 0.11523846 -0.64483726 0.6221901 5.145721 1.1881969 -0.5419992 0.052405402 -2.636545 1.101704 -5.464102 3.7335107 3.5120752 -1.7258441 6.4140544 1.4803299 -2.1835024 -6.217225 -1.6873223 3.468146 2.6308274 -2.2444232 1.9982443 4.2898273 4.728014 -7.449108 -3.3015876 0.7548578 3.1933436 7.701672 -9.182253 -3.5356126 1.9473388 -5.9140787 1.9137311 2.8619342 -4.9255676 -10.189955 5.5605855 -2.4268782 1.1420243 -0.34739175 1.8126206 1.4866225 -4.1372304 0.9792044 1.4135151 -3.4012036 -3.0433688 0.7312255 1.0329996 6.4089007 6.313899 -2.0263612 -4.1920333 2.8649461 4.8965135 1.9618034 -0.9915892 2.5607579 -3.014226 5.3482046 4.294743 -3.7283843 3.73363 5.882718 -4.174608 -3.322 -0.10928936 1.7837951 -2.7439997 -3.663147 2.4572184 -0.9662667 0.975937 2.316816 -0.25063628 1.055585 -1.6980861 1.9241774 2.3612208 -0.7983857 -5.818574 0.30048838 0.5238852 1.353874 -3.8101625 1.9759506 -0.0472434 -5.8666134 1.5275135 -2.3293974 -2.7713394 3.902715 -0.017164841 2.2355905 5.082494 -1.4763448 2.2511504 2.0464346 2.378088 -0.899785 5.1600347 1.2918682 0.817556 3.0820098 -4.840331 -3.187591 -1.2448089 -5.422301 -2.8365593 2.776335 -0.8338882 3.4934611 -3.063516 3.6765778 7.399905 1.3635627 -0.99457777 -1.7205238 0.16692358 -1.2228379 1.4620962 1.758041 -3.6024144 1.6070739 0.35483348 0.74587685 -1.6212121 0.93887395 3.1653717 2.5785472 0.015283253 -2.9135814 1.6081035 0.8228545 8.741026 5.200747 1.4446723 -4.9128313 -1.3721386 0.010068551 -3.5041015 1.5700908 -0.702618 -0.64598167 1.3767433 -5.054369 -0.89288527 -4.763598 -0.25186372 2.2450502 0.9240963 2.967488 2.9916 3.634565 -3.8529162 0.33696252 6.524497 5.114888 -5.1574235 -0.91703 6.216753 1.0634685 -0.28386602 -8.337 -2.529371 -7.577136 2.9270797 4.2851048 -2.4325151 -1.3126267 -1.977665 6.4622965 3.8327193 4.1800528 1.9186599 7.866035 -3.3006167 -0.60351986 -6.027272 0.8472012 4.848031 1.1820996 -0.39235443	2,5-di-tert-butylbenzene-1,4-diol is a member of the class of hydroquinones that is benzene-1,4-diol substituted by tert-butyl groups at position 2 and 5.
5281811	-2.4479556 3.1399972 -2.276002 -2.9553134 0.7161114 -7.9801235 -6.0804176 2.6590643 -0.72828156 1.271758 7.6501737 -8.430141 0.083311886 11.758578 7.0655217 -0.7141459 5.7774887 0.53262615 -12.201402 5.2673855 -3.5414085 -6.261792 0.09975998 -5.671901 1.9782118 -1.5115964 -1.1134531 8.387213 -2.8413389 -2.6305704 0.029891133 -0.42712426 4.5942388 3.3868096 1.5244886 4.070551 0.5146305 1.7685852 0.9859443 -1.8519808 -0.3905835 2.511219 -0.46707463 -7.5530043 3.1312187 -3.831216 8.465071 -5.027769 1.7079324 6.964844 6.4660187 -0.19888383 3.406452 4.4791307 -2.2336855 2.3322263 -6.3747196 -5.5685377 -4.3423367 -1.3631679 -2.9280314 -2.4530125 -2.563208 1.5810568 -1.1023781 -0.5587542 1.1843119 2.1378222 -1.3843067 5.8852267 2.4520776 -1.3566344 -0.12231575 1.6114724 -2.63088 -4.815734 -7.4537334 11.1547785 8.20984 8.191575 0.7209351 -5.1875844 0.12756336 -0.47338325 0.63013047 -0.696823 -0.59485495 -3.2366223 10.375538 -4.187622 -2.2649865 -7.352344 -0.43180525 0.06570795 2.500415 1.430331 1.8453567 0.5971151 -4.62395 0.20976183 -1.5787162 -8.367842 -7.773234 -2.829801 6.3704085 2.3260972 -0.25181925 -5.990183 2.6495607 -1.860114 -4.8893514 -2.1138153 -3.5723853 -0.793378 8.009971 -4.753428 1.7772067 -1.9398853 2.4324515 7.4619927 4.149487 0.077403374 -5.1496277 -2.0785625 8.438793 -6.6307397 5.2182693 5.368197 -4.8671803 2.1918387 3.416328 2.0581841 -7.471532 1.4557239 10.17239 5.2588806 -1.8515296 -4.3680034 2.6813765 8.063702 -3.308464 -2.3001254 -2.5516455 5.6610494 10.341592 -6.7198935 -1.0626444 0.48775595 -6.8167458 0.48014325 9.509828 -3.3632796 -14.551456 3.1315455 -4.1219387 2.2929642 6.1163936 1.1182547 0.14194712 -8.851237 -3.1684883 0.71569234 -1.846517 -3.7775166 9.790673 -3.4835997 12.056649 5.3267317 -2.7962356 -4.8970165 0.5277338 1.8757274 6.626123 -2.4762895 1.4327226 -1.8705968 4.2763567 0.8606265 -4.642828 3.1529565 5.340665 -2.001025 -9.07678 -3.7720804 3.8513987 -2.443211 -5.922388 3.6508956 -1.015073 1.3584381 5.2461243 -1.9511828 1.0189793 0.29342988 -7.1132293 -1.7962382 4.309214 -2.4169946 -2.167246 -2.0216708 1.4303325 -9.386622 2.2103841 3.7026503 -0.10470633 0.03782276 -1.3346148 -1.6874671 5.6201754 2.2786639 -2.4790816 6.6132874 0.37259722 -0.21275933 4.3547034 1.5451089 -1.2729169 4.6705046 -1.6627418 -4.3341336 2.100447 -9.029447 -5.6936984 -2.4510372 -6.0777507 -1.1271111 8.996691 -2.9853067 2.1504421 -5.2324133 3.83666 9.265303 2.31568 -2.2522655 -4.4620986 -0.39957651 -3.2091172 1.0841902 0.49143133 -3.3254735 0.16127291 -6.32246 -5.46388 0.026158221 2.2456758 -2.477172 3.9356642 -0.4380951 -2.7723455 1.9548564 0.6221792 5.646543 3.7615588 -0.34042832 -3.8038595 -1.1644919 2.6064644 -6.4605756 1.5287074 -6.5262413 -1.3441046 -5.804084 -5.294937 5.7194843 -7.4986286 -0.27339694 -1.6735694 1.1059879 0.2674144 5.814719 4.2315254 -2.5580835 -0.29723895 10.257168 10.514885 -1.93573 5.2032046 5.089759 2.4541302 -0.854427 -9.648242 -7.314959 -6.1112595 7.8753366 5.491793 -5.9911146 3.7527506 0.012247622 7.9796486 1.8941785 0.5909092 1.3357632 8.298264 -1.8963484 2.0123062 -5.2817125 2.488053 -1.8354895 2.0709553 5.310835	Tectorigenin is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 5, 7 and 4' respectively. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of 7-hydroxyisoflavones and a methoxyisoflavone. It derives from an isoflavone.
86287519	0.5846216 4.301874 -2.1752086 -2.7087207 0.9569106 -1.0778301 -3.5487187 2.4166796 -2.2849033 2.0520735 5.224839 -2.7462273 2.7240245 -0.085273415 2.1082022 -1.7317214 -0.97689724 -1.1298062 -6.139515 3.8921306 -4.872877 -3.4401658 -2.3709579 -3.7387621 -4.026887 0.50664747 0.23950472 2.2277958 -1.5800886 -5.674934 -1.3303226 -1.0300251 2.4936087 4.7856727 1.4427003 3.8611405 0.54541457 3.4721227 2.0151412 1.1385069 -3.5260808 -1.4669709 -0.5306377 0.13084072 -1.9836632 0.065123886 5.495803 -4.2462215 -2.5661607 0.25903 4.4775805 -0.76631534 3.6919703 3.0292423 2.7986856 0.45036215 0.9718443 -0.4561252 -3.3855078 -1.6261779 1.8988625 -0.29870737 2.8489482 2.1790347 -1.7072612 2.6282175 1.9374069 1.5037047 -1.1561558 0.77166855 0.012769774 2.0243397 -3.23253 -0.80545115 -2.9765618 -1.02508 -3.1797142 1.1282034 4.965976 3.405602 -1.7964969 -4.020067 -1.0109292 3.3741145 0.8561096 -2.2522535 0.03931467 1.0260457 4.7839217 0.5628619 -2.688902 -0.9944992 -0.67627716 2.949449 -0.6700357 1.69854 2.2114916 -2.5781603 -1.2667621 1.4196821 1.8765221 -0.79011476 -2.398381 -1.5519718 0.68972677 -1.429744 0.8639121 -2.349354 0.47543573 3.583362 -4.6193137 -1.1436337 -3.245097 -1.2684762 0.7554165 -1.0924852 -0.09923664 1.0602916 -0.60984856 3.430966 2.9139426 -3.3173788 -3.5910745 -2.3285227 3.8495102 -3.4748356 5.7375627 2.543537 0.5451126 3.0386276 1.9717782 -3.1138794 -5.160828 5.052675 2.055587 -0.5131829 0.32598138 -5.103602 5.4272604 2.1636147 1.0184722 0.16172045 0.3667304 2.7115982 5.4609866 -5.2219415 -2.2448823 6.6672683 -4.6358533 -0.17765674 3.0995517 -0.92890304 -1.9607596 0.28016013 0.078417346 -1.1818688 4.0929255 1.3263448 -0.064648494 -3.1492038 -2.0249166 -0.404461 -6.321265 0.19506924 2.407038 -5.1131325 6.935077 4.3950233 -3.044949 -1.7251419 -0.6902324 -0.1971241 4.527965 -1.8612584 3.2054522 -2.1794548 5.304762 1.6341345 -2.9574003 -1.3652157 2.4482944 -0.4889141 -1.0519074 -1.3848376 2.3973038 1.7048324 -4.040364 2.8123968 -0.67017907 -0.18818611 7.4445453 2.9913015 -0.5445764 -1.4324256 -3.644102 -1.5349852 1.2715006 -1.7030693 0.44337487 -1.6461287 -0.08165608 -5.0420494 3.735159 3.448901 -1.148719 0.08110683 0.5420531 -0.9595172 2.837031 2.842018 -2.1202066 4.6684146 3.2836733 2.8181875 3.7383208 1.5229398 -2.3425798 2.229552 -1.5023092 1.7971568 3.2768278 -4.7483993 -2.4754267 -1.749867 -3.5578327 -0.49356878 5.808057 -4.725322 0.7977864 -2.279171 -0.9485775 4.4496646 0.12288235 -0.96004885 1.3742696 1.8101265 -2.5966854 1.7390935 1.4816105 2.2727757 3.715805 -4.787892 -1.5925076 0.69211733 0.21018332 -0.7190763 4.9923167 -0.12526155 -3.3848708 1.9309871 1.5929548 3.8486276 5.739161 -0.7972555 -4.6122594 -0.5054343 3.4660568 -3.6593611 1.1911405 -5.10145 1.5395175 -1.3929558 -2.5620468 1.0378261 -2.3445857 -1.5162144 -0.4886635 2.7300708 3.5467718 2.6145444 -0.54468083 0.71931577 4.048679 5.0234118 6.178403 -6.554189 3.0951147 2.3080742 -0.031856664 -0.37781775 -3.8142154 -2.839037 -2.4326959 3.0259953 4.7457905 -1.4825666 1.2228665 0.77627885 0.057116278 -1.6161121 5.734999 0.29782015 1.5525562 -2.957572 3.5370367 -2.0987988 0.25718302 3.4760385 1.0407423 0.123139635	(E)-clothianidin is a clothiadin that has E configuration at the C=N bond of the nitroguanidine moiety. It has a role as a neonicotinoid insectide.
101967425	1.4812702 4.6115923 0.44058692 -5.916848 -1.3750752 -4.541704 -2.955753 3.2096128 -5.709903 4.316983 5.943218 -6.859423 2.1759474 0.0035638213 -0.079773284 -3.087111 1.7378416 4.063286 -9.130075 1.1553087 -2.717827 -2.977747 -0.3966912 -9.798457 -3.5370026 5.2398186 1.4956475 9.267733 -4.6411834 -5.2302647 0.21722937 -4.2102637 -1.6335725 5.294195 8.813748 6.5065174 -2.5547476 9.519228 -1.8937438 5.817457 -0.19951412 -7.07483 -1.3654504 -1.902046 -8.481548 1.5962399 -0.9600917 2.3912625 -1.7228066 5.132068 6.193092 3.9112728 5.742569 5.26408 2.8267493 -4.9411445 0.36372355 0.3684519 1.2235198 -3.9973876 -0.46048522 -9.343454 0.82202315 10.955495 2.709025 0.73972374 1.7415082 -0.28403962 3.235083 -4.94421 2.5119388 0.2598748 -4.3713174 2.9269266 -1.9512784 1.0151242 -2.2353446 6.18302 3.1592255 2.50538 -5.0482383 -0.5736674 1.2768989 7.516628 2.004923 -1.9190506 0.50680417 1.6020744 10.032308 -6.0281625 0.8384212 3.2594182 6.157431 -1.4555128 -0.6251512 -0.18638155 -0.33557338 0.29739505 1.7910922 4.523039 3.928843 1.7921431 -5.196447 -2.1019337 -6.066619 4.3260746 -1.3059336 1.7879039 3.3702075 6.1860037 -4.1853094 1.9223919 -8.710985 -2.7404459 -0.71794736 -0.078497015 -3.7764132 5.3461723 4.572029 8.65939 9.609171 2.5054076 -1.1930228 0.6259488 4.4460793 -13.373237 6.7903934 10.718901 -3.511058 6.020711 9.475085 -6.0094438 -3.8948512 1.7986178 6.2412024 -3.6977077 2.3076453 1.5188437 11.966217 1.2110741 -4.663081 0.7053882 1.1623322 4.837721 8.128194 -13.90093 -4.1803746 7.936906 -7.294224 0.10050353 0.26356527 -2.181773 -8.8068905 3.2862086 -2.2563605 2.018753 3.0870306 8.153596 11.908977 -1.9027027 -9.370555 3.858955 -2.2367704 -5.7923856 6.218365 0.4280624 4.114597 8.018376 -3.0841517 5.1290374 1.1900793 6.6049094 -0.30582157 1.7285604 -1.6795379 0.19509134 10.905936 3.9478288 -8.607026 -8.070473 1.18135 0.74945647 -4.615833 1.025135 6.746723 3.8119712 -3.2968092 -0.11637593 4.3280625 7.395216 2.6347625 10.391783 -0.83747745 -2.1997595 0.954945 3.1976135 3.9653416 4.963503 4.9578247 1.4964422 -3.4445612 1.4132237 2.683617 2.0458431 1.9066038 -5.869633 1.0752317 -2.0357828 2.2626014 -0.73081064 -2.196349 1.5023978 4.032087 -8.046193 2.6195173 -2.819125 -2.9596522 -3.3976738 7.027874 -3.5342066 -3.2402306 6.919885 -4.8123045 4.42917 -14.782189 2.9866207 -5.394695 0.88121855 -5.0195704 5.902884 2.5488 1.8103576 -3.1591358 -4.1989026 2.150839 -0.421948 8.675965 -1.1265091 -5.2845793 -3.028733 -2.4857297 -1.1812752 1.7379615 -1.6290632 2.0618405 2.8092823 -0.84616494 -1.1283334 -4.2742977 7.7561646 7.170461 -0.0041190833 -1.4447733 2.864331 1.9091696 -3.8196175 7.804633 -4.393188 -6.0811296 -3.4047165 2.5245016 -5.073737 -2.1589274 -2.5613806 2.6643512 1.851059 4.4651337 -4.5883884 6.600162 -3.2709486 -4.2401295 -2.4200628 0.24553072 2.4669023 0.74994415 10.173409 -1.9708786 -0.7791575 4.877588 -4.649859 -6.550714 3.0575075 -1.863349 -0.2424549 6.964581 4.298498 -0.03473126 -1.8733395 6.483444 5.760006 5.909964 1.2036904 5.148832 -1.8224262 2.0559344 -4.560021 3.4009435 0.5014695 2.7901819 3.246402	(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid is an (omega-1)-hydroxy-long-chain fatty acid that is the conjugate base of (9Z,12Z)-octadeca-9,12-dienoic acid which has been substituted at position 17 by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate.
446193	-5.7311015 8.981203 -10.358821 -3.0076437 4.3921094 -17.925707 -14.040749 4.9917016 -2.6459215 8.89574 15.219851 -18.068623 -2.5340912 14.524373 13.082182 -5.499932 3.9671717 -2.5860457 -26.783985 8.857848 -12.982422 -6.4914856 1.2092797 -7.818194 -0.46664804 -3.2978647 -2.329948 10.063456 -10.063491 -8.078006 -4.9739394 2.5321894 3.6338964 14.549367 0.2893961 10.830376 -1.8886163 7.501068 4.060245 -5.0310717 -3.465361 2.6441798 -1.739991 -1.4390454 -6.7872787 -2.4705765 16.273268 -10.13807 -3.8870323 14.574964 7.6088347 5.3035145 9.843543 8.321122 -0.6337481 6.6909137 -13.871652 -0.9727764 -10.688556 -6.7091827 6.289976 -1.4972404 1.66747 -0.5072712 -10.361774 0.37399536 2.7550087 7.34552 -3.4286635 8.676737 7.844867 -3.3110554 -7.02133 -0.038853608 -6.5581326 -4.1688595 -12.047359 14.685163 19.291931 19.51965 5.174931 -10.933441 -1.9320905 7.152009 -4.157349 -1.3002014 -5.851483 1.5957824 13.385645 -4.631098 -3.05434 -11.59124 -8.065404 2.9511044 2.949776 4.342628 10.160171 -6.40466 -8.390454 6.5589924 -9.214953 -4.6892266 -15.5559845 1.7822301 8.732034 -2.0643568 -1.0954604 -6.0662885 4.451926 2.242853 -22.11887 -0.15184318 -3.8992348 -8.54783 13.854506 -4.6896253 7.1065946 5.038769 -0.5276766 19.784134 10.369474 -5.1124935 -14.314231 -11.868296 17.722935 -3.6447246 17.866959 5.3198924 -4.004716 8.680614 8.18258 -1.3664098 -10.139768 7.2743244 11.474231 0.4232194 1.4267136 -13.561462 6.2680387 11.726209 -10.002493 -7.440728 -1.2583083 4.719318 20.17467 -3.8394358 -11.571276 8.545563 -14.1413965 -0.8952887 19.920029 -11.518044 -12.919284 -2.5741184 -5.468789 1.6583508 10.392828 -0.101692915 1.8498993 -9.106666 0.8926902 -2.8713493 -14.621729 2.0295882 12.055366 -8.236324 17.843693 4.433842 -5.1065493 -9.6812935 4.3389044 -2.5382822 14.798065 -4.258436 4.783275 1.3221802 12.802881 4.8064127 -5.537567 -0.054127336 6.0705695 4.7333903 -5.7971077 -4.555344 9.794583 4.107137 -7.109519 6.312407 2.410051 -0.61458045 18.034336 1.9550017 3.2595224 2.0145168 -10.067856 -5.50488 4.9608617 -2.9615855 -2.4562397 -8.27732 0.99492395 -24.006033 9.848101 8.618958 2.7327754 7.9544797 -1.0777972 -2.3658242 15.656859 9.821861 -9.487393 17.756758 3.1668103 11.075237 9.218149 7.304392 1.4081624 6.4563127 -8.779256 -6.384092 -2.1163068 -22.184238 -11.871977 -0.9277851 -9.557613 -5.429927 13.198414 -7.1181426 9.459749 -5.1553626 1.1545761 20.365767 1.4560554 -2.504686 -4.5330534 5.2281075 1.7282572 0.44170836 1.0283948 -2.3735785 3.0063965 -13.447839 -5.8738317 2.295437 -4.3843627 -1.2295804 13.931906 -5.1075687 -2.732666 3.9476535 0.8911328 11.604051 11.348269 1.9636385 -12.346377 1.0056407 5.5698295 -10.225944 4.0889144 -9.748225 2.070869 -8.779843 -5.084224 10.227733 -10.437832 -3.4660187 -2.5200891 8.763708 0.9162824 12.724021 3.2259219 -2.611122 1.9600817 20.169756 21.70818 -9.356034 8.949558 3.9026415 7.9931345 -3.5677707 -13.571908 -14.158972 -4.294305 14.00233 17.684875 -13.216431 13.56559 -2.016662 11.166572 -3.5601745 8.083376 -7.3539643 13.647461 -6.047895 0.5385072 -7.6474953 1.5641075 5.8919735 5.9159837 3.4420714	5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is a triamino-1,3,5-triazine having a polysubstituted naphthalene group attached to one of the exocyclic nitrogens. It has a role as an epitope and a dye. It is a triamino-1,3,5-triazine, an aminonaphthalenesulfonic acid and a monoazo compound.
5312861	0.5650828 2.4248815 -0.215828 -2.4297235 0.40916798 -2.9992347 -0.70525134 2.0055685 -2.48324 1.3959965 1.614443 -4.6198974 -0.34655342 -0.75678086 -0.62942594 -1.5369407 -0.07306254 0.3400388 -4.4492736 1.3348699 -2.948772 -3.006791 0.49950236 -4.754578 -1.068957 1.2216439 0.8637721 3.0375466 -2.2493954 -3.274955 0.045908958 -2.0348003 -0.9565321 3.4046192 2.3094916 3.117363 -1.2798537 4.6172485 -0.8227944 3.4002426 -1.9230213 -1.152821 -0.315693 -0.71244407 -4.2974744 0.41108856 -0.54076993 1.295174 0.18219125 3.5545335 2.2875156 1.9133624 1.7507461 2.3110664 1.3486776 -1.5120753 1.6543108 0.026074335 0.073095635 -1.9040406 0.1662725 -4.939122 2.5819566 4.888546 0.88881767 0.52400976 1.0974643 -0.7936097 0.8802357 0.05284643 0.71826625 0.58311063 -2.6955655 1.8341042 -1.1725295 0.0054614693 -0.8237525 2.2097864 0.8874283 1.2164788 -2.9338093 -1.3312962 0.18076846 2.9800098 1.4099214 -2.145552 1.0914729 1.5417864 4.527294 -1.2006218 0.28888977 1.7584299 0.804462 0.3411269 0.506795 1.0083307 -0.13685209 -0.5875822 0.9509709 1.0616446 1.8977935 0.9441847 -2.5779974 -1.8732244 -2.0396287 1.3730465 -1.4460244 1.5066118 -0.3211764 3.2336924 -2.2372854 0.23184928 -3.5880916 -0.9705851 0.3062121 -0.8274282 -0.11149335 2.84407 1.8948791 2.906979 2.9886332 1.4795903 -2.6668565 -0.94754064 0.46027702 -3.3489583 3.2342649 4.4825864 -1.3137074 1.4389495 4.282036 -1.0302043 -2.9064152 1.9695756 2.8276541 -1.3359953 0.26491296 1.2025027 6.6688614 -0.062860616 -2.846448 -0.32904315 -0.78391933 2.4917443 4.5571494 -5.745853 -1.467572 3.0131483 -2.2191312 1.49676 0.60642177 -0.5325845 -4.1570134 1.5810971 -0.9225629 0.9047616 3.5416253 3.927836 5.0704985 -0.52669233 -4.510304 0.7265151 -1.5878943 -2.8804345 2.0663345 -1.1252003 4.476496 2.3275135 -2.2338557 2.2053564 1.1495802 4.1496525 0.85820246 0.79447293 -1.1531708 0.36841756 5.6481185 3.3128974 -3.8289812 -5.300742 0.9716892 -0.4706971 -3.1383786 1.0891377 3.2526405 1.7103363 -2.0832 0.6173256 2.4686792 3.2484753 2.0995102 4.99419 -0.62272984 -0.19909497 -0.21292375 0.8812584 1.8437848 2.0595908 1.5405192 -0.11120499 -2.300266 -0.28318396 0.9935107 2.2650943 0.34335253 -1.9458941 0.65171164 -0.11630436 1.2696532 1.6911796 -0.09418143 0.27493644 1.3681247 -2.499681 0.77317846 -0.38133377 -2.9697058 -1.650009 3.0337775 -1.778887 -1.4845849 2.7747855 -1.5453268 2.9708803 -6.7967477 0.54904807 -2.182706 2.0046797 -2.5889726 2.1575978 0.7205816 1.1403588 -1.7752411 -2.2735844 1.4228004 0.042852364 3.8903122 0.03339055 -2.5816917 -0.7608323 -0.09716214 -0.17117077 1.1351511 -0.54149437 2.8195236 -0.11563738 0.017179191 -0.71230906 -2.563272 1.1672021 3.4459312 0.704902 -1.1680446 1.4661267 -0.27876747 -1.2731049 3.491002 -1.9026045 -1.8118176 -0.8110776 1.1703581 -2.7776954 -0.3602284 -1.6562577 1.5476396 1.2558798 1.1718377 -2.3225634 3.132999 -1.4850376 -0.6252215 -1.2399286 0.55103517 1.34107 1.9677031 2.73793 -1.695829 -1.5925077 1.3665113 -1.3830593 -2.8807771 0.36590564 0.52792823 -0.028052822 3.4483562 0.4634291 0.6257587 -0.47168323 2.3845108 0.5118064 3.6426663 0.1437246 3.4679642 -2.2323623 -0.0633519 -5.2732987 0.7075783 -0.0012930259 2.1525536 2.704207	(R)-3-hydroxyoctanoic acid is the (R)-enantiomer of 3-hydroxyoctanoic acid; an important building block in the biomedical and pharmaceutical fields. It is a 3-hydroxyoctanoic acid and a (3R)-3-hydroxy fatty acid. It is an enantiomer of a (S)-3-hydroxyoctanoic acid.
53359351	-3.1847644 8.181355 -0.014876157 -2.6219637 1.1000128 -15.196474 -4.676348 1.9194356 3.4699218 2.1245968 6.3194 -9.026084 -1.7450749 13.047416 7.425505 -1.946964 6.1046658 -1.006009 -20.421022 8.497839 -4.489767 -9.8776245 -3.9379976 -7.8969507 -2.6891303 0.062868744 0.02879215 10.05418 -0.5579797 -5.4625063 0.94859624 -2.1355093 5.123558 5.823822 8.403673 3.9173954 -0.0136629455 5.7295995 2.1498592 -2.1447253 -6.354537 1.9098601 0.056848854 -5.858205 -0.37724593 -2.7074316 6.5399976 -0.5129657 0.8618207 11.841913 8.690011 -0.46552953 6.4614434 3.6236331 3.4065666 0.8824303 -7.7843785 -0.46850118 -3.0696018 -1.1255726 -1.3810064 -3.2025151 -2.5341916 3.0003781 -2.6686037 0.33115932 2.1105182 3.0200295 -3.5089762 -0.34283817 3.4618955 1.3793114 -3.2847643 2.3366232 -1.1421359 -5.8992114 -12.736495 14.109907 7.79195 8.689425 -0.49159223 -7.0598555 -0.33599287 1.3556024 1.3279036 -2.215302 3.7470548 -3.12792 10.97165 -5.3805804 -1.6463287 -6.377171 -0.33563906 0.28080103 0.5358162 -0.88346624 4.641368 2.3907108 -5.9518003 -1.3626491 3.603972 -6.74482 -12.282825 -2.0338585 8.282893 3.7399838 -0.12491391 -2.3075368 3.7469769 -0.07500532 -5.620698 -0.4171391 -0.78082615 -3.658126 12.475124 -6.7092752 -0.5888851 0.7181921 6.559272 9.224025 7.671021 0.889679 -10.132647 -3.3405578 10.544654 -15.082857 10.371601 7.937953 -7.8823824 4.948152 2.1686685 1.538609 -12.240523 4.4331207 17.635916 7.9004073 0.7495159 -6.641204 8.285449 12.051257 -5.7232933 -0.45162603 1.3957574 5.4840236 17.632345 -8.261267 -5.8620067 7.124813 -10.851464 1.3846291 12.9562435 -3.2775915 -18.578175 4.4085894 -2.7791662 3.93723 11.510304 3.6489294 6.233629 -8.950577 -7.6901546 1.8217559 -4.9985647 -3.2396374 9.728854 -2.336829 21.560287 6.943887 -5.4209213 -4.5713863 1.697016 5.1848593 9.620795 -3.7998414 0.8314902 -0.7874336 8.685276 3.5428762 -4.314093 4.164597 -0.53515214 -1.3810005 -12.383249 -4.851554 2.759085 -3.9229386 -5.7218695 -0.7635901 0.4198753 -0.5139519 8.020068 1.5109658 1.6543866 2.8547945 -5.962611 2.7579238 5.615351 -2.2031205 0.4775708 0.04914888 2.667347 -9.33355 4.26821 7.7267966 3.0416832 -0.25704813 -2.6424758 -4.294648 5.954842 3.7052276 0.6470232 6.4064865 -1.3191934 -2.5591712 1.6527318 3.4365046 -0.9600982 3.4896574 2.3819659 -5.941054 1.9185294 -8.573947 -5.3530283 2.7059908 -7.4484262 -5.353019 2.1641726 -3.2020054 4.6858425 -2.8412914 4.3165255 9.295202 6.1642604 -1.3595942 -4.5724397 -1.365865 1.9596468 0.48747072 -5.5961065 -5.3785396 -2.217001 -7.921254 -6.0209427 -0.72797924 5.01615 -0.8371672 2.856161 -2.8014398 -3.9515615 1.1565096 3.7444704 8.924313 0.169821 2.7847304 0.41297317 2.8865228 3.5399685 -10.695553 -3.4656155 -4.854082 -3.4078774 -7.945959 -3.8873422 2.2336082 -6.479706 -1.8563721 3.6692932 2.7775307 4.5419087 3.8705451 2.9429004 -1.9387553 0.8498584 10.436663 13.442512 4.156338 4.059473 3.572264 4.5836506 0.74061793 -9.401018 -8.434414 -4.585138 7.1014776 9.034479 -7.593198 -0.05970645 -2.6982617 12.076065 3.1210191 0.6134726 0.12078963 13.116864 -1.984832 5.4786754 -8.9417925 3.353644 -2.7865622 4.977479 6.221097	Thunberginol F 7-O-beta-D-glucopyranoside is an isobenzofuranone that is thunberginol F attached to a beta-D-glucopyranosyl group at position 4 via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of catechols, a monosaccharide derivative, a gamma-lactone and an isobenzofuranone. It derives from a thunberginol F.
3180	3.560378 5.7381206 -1.1288217 -4.3282723 0.612516 -1.2634145 -6.511701 5.186519 -6.4315867 3.2845304 5.227128 -6.8187175 -0.9281485 4.0779815 -0.7268501 -2.051597 4.509892 2.715758 -4.623472 2.221173 -4.5681252 0.53677535 -4.630858 -7.8512783 -0.15370476 1.5775167 0.71456903 9.505255 -4.427491 -4.1039963 0.65727687 -1.4026873 0.36414656 4.483719 2.3805103 1.220092 1.7513452 4.7434235 -1.6330761 0.624694 -4.807632 -0.84802806 4.1843243 -2.3687084 -3.897735 -0.3093195 4.3357415 -3.1001816 -1.9887182 2.2805128 5.8967185 1.2673509 1.9719698 1.0835572 -2.088923 -0.8265141 -1.2928331 -3.1561584 -3.2234683 -0.78903747 2.071101 -4.4010925 -1.6094848 5.0556083 1.1741452 1.9798546 -0.9098837 -2.0758972 2.0749917 1.9296753 0.24226636 0.33646408 -1.5858325 1.3385419 -1.1449732 -1.1898525 -1.1278584 8.050076 4.457832 5.147079 -3.1043446 -4.528701 0.16437654 3.375629 1.8015616 -4.04906 1.7052248 -0.3647485 11.159195 -3.6651294 -0.54113895 -2.0221937 -0.5521093 1.48257 -1.5406408 3.581263 -1.6329142 -2.1738098 -2.962205 2.7097027 -0.92434394 -3.0475752 -5.936342 -1.9189147 -0.25816804 3.3907294 -0.7509401 -4.0719028 -0.6077286 5.6864443 -2.0934277 -1.2473966 -4.2875195 0.12504223 6.6093006 -2.9431934 1.4669651 1.774743 2.735934 6.375114 1.2043753 0.3991547 -4.6676245 0.062358994 4.8367815 -7.8335085 6.9459395 6.37063 2.2742484 4.637357 6.4920373 -0.6290098 -9.2458 6.33906 6.1999927 1.9646893 -0.083713055 -0.33433962 4.255874 3.6506186 -2.5196183 0.37369218 1.3903539 4.3808346 6.4228797 -6.2346277 -3.6083522 6.859033 -3.949242 3.6164236 3.5704458 -1.3181627 -5.306695 0.5833924 -2.3109193 -0.011094922 3.276932 3.2519932 6.0183997 -3.8467553 -4.8809915 -1.3386472 -7.0776653 -4.6350617 2.6590562 -4.833331 8.320682 5.673174 -3.725074 -0.5655228 -0.3946238 0.72235465 3.8943222 -1.1036916 0.043858036 -1.2037537 2.524238 2.333059 -7.722743 -3.3110032 5.8812437 0.6384875 -5.114 1.0235692 4.6237626 1.3611355 -1.6973526 2.2895186 -2.019197 3.6941042 5.671329 2.0069602 1.8081158 -1.0664058 -5.315865 -0.9297457 0.8714396 1.399531 0.8775471 1.8343278 0.2758718 -5.0474467 1.0118403 3.6127443 2.159065 1.5726976 1.0794787 -0.39449465 1.3358238 5.030344 -1.331539 0.47621372 2.0293972 -1.4936044 4.9389853 0.04529213 -2.2285638 -3.3775895 0.078948565 -0.15154602 4.13864 -2.9871023 -6.7225833 -3.8038359 -8.267569 0.0113390535 0.6137014 -1.4206693 -1.332672 1.0855373 -1.3040783 2.1801643 -0.091319345 -2.4359176 -0.061849922 2.7612183 2.0443265 0.5690388 -0.09204571 -1.9048129 0.051866297 -4.2112417 -3.300985 -0.6333873 -2.625863 -1.840872 4.4045224 1.3034039 -4.875367 3.4713988 5.647231 3.8643475 5.571514 -0.4393242 -3.952131 1.2811042 3.7458382 -5.310964 -1.5120025 -7.484441 -1.4743001 -1.7830894 -3.6924436 1.0682676 -1.6646441 -0.84753275 -2.6082711 -2.0888705 4.2277007 3.1139612 -0.37183255 -1.9135994 0.82588756 4.721187 8.350265 -2.3746748 -3.2708688 -1.3945944 -1.99866 -1.9012587 -7.152542 -5.0932856 -4.98488 1.1687976 3.7687993 -2.2352738 2.5797362 -3.236307 4.185209 0.8309656 2.7805243 1.790462 6.555408 -1.2170382 2.5304294 -5.974183 1.9761413 -0.4938789 -0.31052965 5.724968	Dyclonine is n-Ethylpiperidine in which one of the hydrogens attached to the methyl group is substituted by a 4-butoxybenzoyl group. It has a role as a topical anaesthetic. It is a member of piperidines and an aromatic ketone.
20325160	0.70039684 2.1017115 0.52714527 -2.6217854 -1.6480653 -3.8550096 -1.988961 2.8607605 -0.30436903 1.3900954 2.9154644 -1.6197474 -0.3768823 -0.015548515 0.24135406 -3.32348 0.3224823 -0.64568275 -3.0413136 2.0753841 -3.272 -4.020964 -2.2522097 -3.6021779 -0.005911261 -0.534381 0.80713296 1.8113227 -1.6697705 -3.9204242 -1.6649503 -3.254878 1.0007607 2.2209842 1.2458682 2.7349946 0.81975955 2.242549 0.9510789 3.654105 -2.4015784 1.4324154 1.3373435 -1.0376513 0.030096889 0.42827868 2.6298056 -1.8455002 -2.1631868 0.7401086 5.88404 0.2756645 1.9953558 3.537496 1.3822312 0.019640304 -0.6320723 -2.98886 -1.8485587 0.9147093 0.49268198 -1.3599234 -1.470314 -0.34398574 -1.2130318 2.583839 1.6832845 0.6640216 0.18519247 1.0354173 1.7357106 0.5392036 -1.8987026 -1.4830909 -3.8238676 -1.4813182 -3.1058965 0.6319618 1.3844117 2.668034 -1.1994205 -4.1078777 0.01623471 -0.39218313 1.1755822 -1.2193524 -1.599874 2.353342 1.0018349 0.816288 -1.6109415 -0.489469 -1.1624383 1.9130851 -1.4148319 0.21206038 1.4351091 -0.70481765 -2.7663617 -0.591073 0.6026156 -2.9924 -2.4412193 -1.9408395 0.034876086 -0.34217152 -0.26698655 -3.014802 0.47306192 -0.12380486 -0.790238 -0.7271981 -2.2575662 0.18709186 3.587698 -0.76733136 1.6011453 -0.9107555 1.8824903 2.0205166 2.6010609 -2.2889786 -2.0479333 -2.3479886 2.275964 -2.7168615 3.5158243 2.621746 0.22844808 0.39471734 2.714653 1.4661936 -4.057558 3.3701825 3.3026695 2.3035328 0.2778918 -2.06442 3.5530148 2.3268003 0.44207418 -1.6736846 -1.0520364 2.6384354 4.943086 -2.6816282 0.50875056 2.2664807 -0.6347984 -0.7942907 1.8406827 -0.8163454 -3.4113197 -1.1241617 0.30122122 -0.5462951 2.6080158 -0.45288903 0.33515167 -1.673778 -3.068725 0.45040062 -0.54853207 -1.6510919 3.096154 -4.29001 5.1236916 2.135325 -3.9387078 0.0861699 0.31008327 0.28830427 3.098164 0.5156284 0.64764696 -0.86770546 2.5587249 2.4070911 0.39822474 -1.205151 3.7124846 -0.26597887 -3.5241785 0.18099691 -0.95011675 -1.3486757 -4.062489 2.1070077 0.21733832 1.3283528 4.257911 0.53224874 0.15867962 1.0151901 -3.9260418 -0.88035196 2.4901626 0.4834274 -0.88464254 -1.5713519 -3.5445383 -3.180336 -0.059871554 4.711116 -0.96355665 -0.77976227 2.8578525 0.025521263 3.0242872 3.0287535 -1.6421282 0.47690403 0.5049001 0.22641414 2.921705 -0.031639084 -3.2113826 -0.39075094 0.3652057 -0.55670375 0.95993143 -1.7184836 -3.748551 -0.27959076 -3.9218524 -0.48022604 3.5248866 -0.3680183 -1.1884773 -1.7915881 0.89563 4.0671954 -0.7290805 -0.6433052 -0.27375388 -0.5571468 0.26951396 -1.150763 -0.017078072 0.04410135 2.4532318 -1.9398184 -3.0151508 -0.36641866 1.1582603 -2.7518 2.7559884 2.55189 -2.4973648 -0.0149253905 2.963538 2.2352285 0.9956609 -0.53920656 -1.9597046 0.8241745 2.3538196 -2.2511847 1.0276296 -3.787354 0.8386042 -1.6168479 -0.8004651 0.61588806 -2.7608218 -0.1317413 -2.135239 1.380001 1.860506 1.0116485 1.4541684 0.33721092 3.532514 5.5959883 3.889515 -1.7481158 3.289944 1.0835788 -1.6151795 0.20333573 -3.262754 -1.7466079 -1.5318844 1.3885226 2.2283115 -1.493324 1.8382301 -0.5480152 1.3708694 -0.026884869 4.522837 1.1253154 2.7989237 -1.3514394 0.8874344 -2.8802533 -0.061386712 -0.32149833 1.4473406 2.6704078	Furan-2,5-dicarboxylate is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of furan-2,5-dicarboxylic acid; major species at pH 7.3. It is a dicarboxylic acid dianion and a furancarboxylate. It is a conjugate base of a furan-2,5-dicarboxylic acid.
72551467	13.322664 27.865032 8.989706 -16.389566 5.644909 -29.537617 -12.213092 18.21586 -8.353863 22.226978 33.83373 -21.76909 4.875564 7.673187 7.629397 -15.40585 9.293206 9.559181 -44.21335 13.120137 -22.191431 -18.41417 -16.162918 -30.555637 -23.34865 17.096195 6.4659295 32.217953 -15.278013 -21.517567 -0.11621375 -9.710236 -2.6741374 20.408764 36.537018 17.875338 1.4919077 33.311707 -1.3586745 13.097816 -10.54245 -16.187845 -6.898374 -9.859014 -27.978275 4.4965763 6.211188 2.195832 -7.8943005 12.975873 33.84677 6.779325 23.210632 17.862604 22.201614 -15.762728 0.45800254 -0.90105665 -7.511408 -17.196611 5.0231056 -24.676523 6.3925276 30.01904 4.6964617 0.7370467 8.482248 1.0725138 11.521504 -12.24025 5.1097574 2.0806262 -23.706978 11.427981 -3.676295 7.1279173 -21.128633 18.539558 11.698155 8.4631605 -15.1220455 -9.173771 2.3557403 21.968283 5.6883054 -2.6321118 10.94117 7.673382 30.939508 -20.7037 0.06589009 5.7294197 18.506443 -2.075758 -10.554352 -2.6306157 13.674287 -0.701044 9.541659 12.720588 16.475227 12.14209 -17.348711 -1.5261815 -14.958108 6.3377943 2.1319351 -0.36394453 15.461022 32.105175 -24.609226 0.5349655 -26.763128 -9.309977 14.97266 2.4289625 -13.45475 10.128107 23.749958 26.37519 39.623898 -1.4187815 -21.460163 0.7642102 24.357546 -49.98574 39.546963 34.000626 -7.2149906 34.161976 26.991325 -13.747287 -22.05385 21.450958 34.263893 -4.717571 15.413614 0.1223045 40.82637 18.794968 -5.7893004 -5.0911555 8.658201 21.969952 38.455334 -43.31608 -10.724082 41.04395 -32.956894 0.15991178 14.252069 -1.2646407 -33.54449 4.7735534 -10.814874 8.018633 16.95953 32.393597 41.945442 -13.701349 -26.408321 10.710831 -22.83876 -18.40445 23.811863 -8.212275 27.92813 27.329601 -22.12733 7.861683 7.9369016 22.505634 8.407911 -2.6592882 0.5387963 -4.534208 39.36666 12.489352 -11.418759 -15.398059 1.8439437 3.8263853 -12.329997 -3.817648 21.54918 4.399663 -7.8263273 -5.1853704 10.250886 10.840583 15.650489 28.03169 1.4831992 -4.6858554 -3.9240644 12.245107 9.49084 2.864474 6.6391516 2.9465756 -11.186412 -8.409051 14.391294 16.589527 7.6104984 -6.589111 4.068519 -9.405407 15.91689 8.256935 -4.9442306 5.788939 11.827313 -11.130007 3.4252305 4.898025 -4.444319 -1.4869821 21.719847 -6.7959228 -8.078807 5.408229 -17.653934 11.577736 -40.432617 -2.90744 -14.930714 -4.2824845 -6.5013885 7.933509 3.4588208 15.524843 -8.169595 -13.861437 4.507176 1.6807406 32.968044 -8.3659935 -12.093983 -10.366285 3.4874876 -4.2762403 2.311895 -11.13798 12.284954 8.094369 1.7491868 -6.6204267 -9.093194 17.728258 24.747719 8.364309 4.4323273 3.0343754 3.0077302 0.32984114 17.522894 -25.014318 -18.05374 -12.825128 4.386422 -14.488835 -7.8302326 -9.762866 11.216041 -2.2810931 13.944326 -3.7786415 21.948132 -9.58896 -8.927509 1.5659636 13.356797 2.6821873 16.9323 24.175835 -2.7573266 -11.752472 13.615424 -4.3127766 -7.2411056 0.006657684 -15.189928 1.8504325 23.622887 3.7265134 1.9448235 -12.973497 16.759592 7.3332853 22.763931 3.922267 20.02726 -6.1571264 10.883851 -18.068756 2.7793183 10.025859 7.3414965 10.546124	(2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA.
54708610	2.457687 4.6267 -4.305712 -2.979905 -3.8631706 -2.1207685 -4.8418045 0.8200164 0.79969114 2.7384553 4.8952947 -6.545378 2.0069227 11.496492 3.2989552 -1.0133582 6.666692 -0.3011294 -8.684306 4.638849 -2.5868812 -3.5139203 -2.0021887 -2.1750934 -3.0139868 -0.48832408 -1.1154451 9.596417 -2.6421864 -5.255335 0.8775065 1.4982988 1.9228528 5.628405 4.771973 2.8584213 -0.9848575 2.6352415 -0.9688374 -0.87432784 -1.3828857 3.3794527 5.1874733 -6.045571 0.39224863 -2.6119747 5.6317744 -3.3074362 -0.39842916 3.8903046 5.3748264 -4.1456685 2.091348 2.8467 -1.1243119 2.5706592 -2.6303515 -2.0082304 -3.738055 -0.102247804 0.9590584 -2.2847023 -2.4004204 4.771835 -3.6898482 -0.35918882 -0.16773279 3.9446912 -0.5120369 1.4969635 -0.003562495 2.063991 -1.9927533 -2.520652 0.70360327 -3.5181818 -3.4907176 8.332129 7.4908032 8.588513 -0.28003737 -3.4374714 1.9081762 4.009001 0.5262791 -2.7449298 2.1704128 -3.747459 9.5084305 -5.308532 -1.1473756 -2.7241492 -1.3257318 1.0034556 0.2188547 4.6218524 0.08284629 0.71492493 -4.1328583 -0.13053152 -1.8746756 -9.048826 -7.2455487 -0.3845908 5.83082 1.5336266 -1.0496266 -7.736389 -1.9973371 3.7679543 -3.4520533 -0.41465577 -0.7090059 -2.028888 6.642091 -2.8665977 3.3042133 -1.0752851 1.9680661 5.601347 1.2567239 0.43223614 -4.5288796 -2.1927257 7.028839 -8.294555 7.089423 1.5503638 -0.8458797 5.075347 4.8063426 0.538893 -9.434491 1.1350858 8.352625 3.1538782 2.869957 0.9724536 4.9675207 8.257226 -4.4091506 -1.2996522 -3.1566823 2.8143435 5.1485586 -4.9412 -3.9483228 3.7416573 -4.671386 1.0435516 2.608081 -1.8201913 -12.295114 2.3390527 0.25342077 -0.89593136 4.909243 3.316191 1.3344061 -6.3363066 -2.8292582 -0.0074570775 -6.785425 -1.1142344 1.2779114 -3.9801035 8.647022 4.6293483 -3.1196918 -2.3815622 -0.7193019 1.1095086 4.006854 -0.9962095 -0.21297336 -2.990883 2.2424152 4.909809 -1.893007 3.12662 2.2931821 1.7701831 -5.0235224 -2.0554757 3.358745 -2.5018735 -5.2689123 4.248996 -0.28383297 0.84903353 5.7174892 2.3690584 1.8906116 -2.7940176 -2.2274833 -1.2402976 3.6790972 -3.7167363 0.45855847 1.1897303 2.2129161 -4.95773 2.7813725 4.252109 1.8607469 3.7430856 1.4100745 -3.0285387 3.7423062 4.510601 0.08019951 5.167936 -0.2714554 -0.24004976 4.023555 1.0163543 0.06682512 2.5220156 -0.21708742 -0.4001689 3.8602438 -8.096465 -4.8377805 -1.423351 -4.246573 -3.3757367 4.164454 -3.2631319 2.2436242 -2.4009054 2.325395 5.8052993 4.4121795 -3.6437984 -0.73631394 1.1425467 -0.80648446 1.2496117 1.5472922 -3.819995 -1.2316409 -5.942459 -4.7796206 1.4731456 -4.0770135 -3.7568586 3.3081474 2.3206055 -3.358619 -1.0704092 1.7033908 3.584457 3.3585196 0.4056542 -1.2771889 3.0607915 2.9878259 -3.7799828 1.5792248 -4.9510055 -3.1100943 -1.6313689 -6.846514 2.888333 -7.0597854 -1.2850745 -0.8468777 -0.4547736 0.5105934 2.991456 0.6882849 -1.4182329 -1.7095248 7.4860234 7.0370646 -5.4916754 2.3013432 3.3824964 -0.016080886 -4.2170177 -8.877721 -6.4928465 -5.128506 5.476206 2.9056947 -7.13922 -2.4231653 0.39433685 6.8066607 1.0891509 -0.4525684 -0.50077534 9.203205 -2.755058 0.06799145 -7.452882 1.4114981 -0.21598476 0.1825892 5.3204393	(5s,8s)-3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is an azaspiro compound that is spirotetramat in which the carbonate ester group has been hydrolysed to the corresponding hydroxy group. It is the active insecticide of the proinsecticicde spirotetramat. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an insecticide. It is an azaspiro compound, a member of benzenes, an organic hydroxy compound, an enol, a member of tetramic acids and an ether.
25245826	4.23107 6.798406 -0.26512536 -8.034241 -2.9406998 -6.2279716 -2.1680415 7.712729 -1.1611335 8.937683 10.46938 -5.224555 4.482633 4.225878 3.7880929 -8.708837 3.497985 0.94671524 -13.587417 -3.8359559 -2.997955 -7.9339933 -7.082892 -8.6783495 -7.266335 -0.7807735 1.879479 15.856151 -6.238602 -7.121032 -3.1857114 -0.9016168 2.025293 2.6365461 11.848222 5.454339 1.2148116 6.68253 -0.6538374 -0.5762751 2.119515 -1.9068978 -1.0345082 -9.561804 -9.142231 4.8390245 2.9183204 0.1809673 -2.3588347 1.8289156 12.250217 -5.4124637 10.006456 9.371434 8.765734 -4.499123 -3.350079 -4.4295316 -5.3046517 -7.846927 6.4799657 -6.510331 1.9306009 11.143288 -2.87863 4.4106684 4.230726 -4.300538 9.677437 -1.2547417 5.0201387 5.7262177 -13.842115 2.8618605 -2.925622 1.1638904 -10.187919 2.866096 4.287667 -4.8201857 -5.9587927 -2.626772 -4.0936327 1.6230431 0.63820136 -0.04012835 5.127615 -0.05431238 7.910112 -1.7117642 -2.0833464 3.2050138 9.265798 0.22510418 -3.6648402 1.099639 10.357126 -0.97200024 6.4913797 -1.3645611 6.589959 1.3476965 -8.155617 -4.6169815 -7.319846 2.3365211 -0.6704685 -3.8098135 7.852965 7.519999 -7.0431795 0.41218925 -10.5201 -1.1011598 1.740537 -1.4917216 -4.757919 0.5124458 7.1652737 10.446934 12.1778145 0.8089035 1.6768115 4.56013 2.9205399 -17.423803 11.66962 11.572664 -0.4800989 10.92343 6.3665123 -1.1514931 -11.386011 7.333435 11.094148 -1.2015994 3.8684707 3.2934864 19.67033 9.505509 -5.334386 -0.697528 -3.213501 8.282758 9.057386 -23.451359 -0.61444217 8.307679 -14.216987 2.6342726 -2.8348205 1.4304512 -17.436403 3.554168 5.075799 -0.12538987 7.646716 14.849634 16.182467 -6.01251 -13.655461 5.3181596 -6.1153073 -9.070154 3.7905648 -3.5808287 3.7336495 9.326343 -11.182701 2.3919694 6.9403005 13.206941 0.17678115 1.6477613 -6.880662 -5.1592793 14.803035 9.758574 -0.14330009 -6.149932 -1.4308046 1.6476148 -8.600633 -2.3383532 6.7011766 2.0478709 -3.118678 0.09665588 1.1289743 1.4351593 1.1260006 15.7169 5.111223 -3.2198122 -1.6763172 1.2348664 8.522754 -0.561961 -1.4785602 4.1781836 -5.387676 -1.2322872 6.8257413 8.674251 1.124248 0.025156401 2.2189481 -2.7063155 5.6065254 4.429712 -6.6367083 1.9423254 -0.957167 -8.059389 1.6745677 -2.4784033 3.55339 0.380508 11.908104 -0.25134924 -2.0845258 7.3172846 -7.451165 5.186186 -11.757881 2.4395518 -3.3745282 1.7170637 -1.2557119 1.8492763 0.16523543 5.225424 -3.9232755 -6.0923195 3.6650047 -0.028767832 6.405771 -7.818745 -4.5847206 -8.27444 0.8015024 4.3440533 0.81483954 -6.496056 1.9105291 3.5157514 -0.31556934 1.1336104 -1.615055 7.066203 3.086606 -0.67664915 2.0317311 0.5954998 1.9724166 -1.4723824 3.9476788 -8.0333605 -2.9192345 -2.70073 -0.94799227 -9.220751 -2.9076912 -1.6701374 2.9417465 5.024852 2.596193 3.3185492 4.9475665 -3.6547332 -4.320181 -0.19088806 7.4418316 0.4577158 3.9922996 8.40366 0.28209484 -3.7205603 4.3533473 2.0746765 -6.6072392 5.8089843 -10.09074 -2.5860503 7.2392473 -3.7938395 -0.02381267 -3.5198014 9.039761 6.1558657 10.520217 4.1244135 5.4936166 0.6092787 1.0025163 -6.2277594 -1.7492731 6.4718146 4.0137553 4.503043	Ditrans,polycis-polyprenyl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of any ditrans,polycis-polyprenyl diphosphate; major species at pH 7.3.
19756065	2.738003 2.6396925 2.2550924 -9.686115 2.638538 -4.5676236 -2.5465333 6.9466314 -7.1044884 4.0563345 5.372468 -11.957 0.79133666 -3.0757072 -2.6237574 -5.1500072 -3.9275892 5.90317 -9.460839 -1.3977877 -7.4579706 -3.8008788 -0.3740459 -16.665543 -3.0914707 9.995142 0.32425892 10.906472 -7.2472415 -5.3057604 2.1377234 -5.981495 -1.9925977 6.4495463 8.816613 6.6551285 -7.948648 16.945507 -3.9443085 8.321149 -2.5841882 -12.487404 -0.8386187 -2.0983002 -11.93614 -0.90076005 -3.696385 4.59586 0.2607018 9.221567 7.246992 4.046308 6.2441573 6.4016495 4.7840133 -9.689634 2.3104384 -1.4840957 1.3396806 -3.901226 -3.6563506 -13.777628 1.6965904 15.843572 8.449031 0.3994444 -1.3882259 -1.204197 2.4639485 -2.9612267 -1.69162 -3.252508 -4.922993 7.4332857 -2.4644485 0.16514629 0.11873452 8.237074 1.1953343 1.122311 -8.499456 -0.8204367 0.4237168 8.11597 3.0201302 -0.474324 5.2386136 2.7254596 15.757219 -6.716587 3.1192904 8.264797 6.7758713 -2.8973074 1.4351006 -0.9298272 0.4784714 0.9653006 5.7238164 10.73028 6.178136 6.607099 -6.0018315 -0.19109741 -10.573086 7.042797 2.5181892 4.0639167 4.542917 10.992254 -5.7804236 7.325905 -9.582116 -2.2176597 2.037405 -1.9922066 -1.1948602 5.0118093 7.055266 12.912881 14.196733 6.0959344 -9.935715 0.5505395 3.7575793 -16.907288 8.019942 12.391963 1.6896341 5.734631 14.858546 -9.861679 -5.0040784 4.9267817 7.10292 -3.2525375 6.303331 4.07407 16.061518 -2.4195633 -10.109684 2.329322 0.25568402 5.5036287 12.475506 -18.014994 -7.071983 12.974694 -9.694339 2.1961482 3.8624787 -1.0610405 -7.853729 4.586057 -6.62559 4.096931 6.883139 12.636091 17.165455 0.2969817 -10.410308 2.1976154 -7.4727287 -9.819923 8.661439 2.9372323 6.768894 11.964142 -4.7636256 8.52237 4.5690427 10.9692545 -2.7773464 0.92721105 -4.1900053 -2.1419072 15.764213 6.503799 -16.726797 -17.748386 1.2637805 1.8471061 -5.2014 1.6051172 8.876645 5.7065773 -1.9084402 1.2486203 6.847199 11.817818 2.5292284 15.552445 -5.3315306 -0.38329113 -0.5382123 1.8912663 -0.0022390909 8.442259 6.8681717 2.6708186 -7.9706903 -1.2663938 4.9958105 5.338901 2.1080463 -10.886029 1.0999422 -0.12015538 -0.02473113 0.4089483 -4.9881854 -1.7743037 5.9078636 -11.501682 -0.7122768 -1.6220744 -8.761873 -1.0723784 10.011176 -5.1435266 -4.6861987 5.6876903 -6.362469 5.458601 -22.443996 2.4503138 -6.5074925 0.47310948 -7.7498245 10.1336155 -0.78765553 1.859771 -6.908573 -4.9320183 1.4094374 0.26626897 13.48639 1.0845745 -4.270253 2.3259795 -2.5239527 -4.223846 5.0483413 -3.3721628 4.4419928 5.951397 3.2457094 -4.2323675 -5.4617233 8.421186 6.7029324 -1.9336717 -0.95588326 3.0029283 1.4374802 -4.2729306 5.9498305 -9.269976 -9.082646 -4.578214 0.8600843 -6.333158 -0.8093715 -4.737688 7.7970066 0.013205856 1.7996893 -8.405589 9.528395 -2.9832401 -6.4657025 -6.178896 0.8427978 2.084703 1.3503537 12.834321 -4.4738946 -4.882019 9.461142 -6.078024 -7.147134 -1.8366392 -4.014691 -2.9327557 10.910457 4.317881 1.073667 -0.016347215 7.778023 7.6221867 9.508851 3.9265738 6.4409895 -0.36760923 3.4313226 -9.950824 7.3130856 -0.63057995 4.7622643 6.870239	24-methylhexacosan-1-ol is a very long-chain primary fatty alcohol that is hexacosan-1-ol substituted by a methyl group at psotion 24. It derives from a hexacosan-1-ol.
11966312	4.711929 20.60066 3.2842057 -8.108637 4.30985 -25.98149 -2.0734282 15.478989 5.0601735 15.593385 13.974665 -14.994908 -0.7390153 9.41727 5.8079185 -8.79766 9.593895 -2.9649796 -34.32461 14.657135 -20.30877 -20.387978 -21.280506 -17.556253 -17.491865 5.6073117 6.1895547 21.174435 -6.9107885 -14.697635 -0.8522443 -0.8279863 3.0297022 15.718069 19.686031 8.14353 3.487507 19.51681 0.9055387 4.4001527 -11.441567 2.3719387 -4.556678 -8.517291 -20.227365 -0.754547 7.0784993 0.6236101 -2.4599962 12.308466 21.466125 -0.9969966 12.80037 12.410565 20.458942 -4.000031 2.8742998 -0.20776936 -7.6247864 -13.746061 4.76948 -13.244063 12.696578 18.282892 -7.9377646 1.4721917 7.9246387 1.0568794 7.3090253 5.4146986 2.2492547 11.089457 -23.818104 9.055629 -1.7480648 2.1631732 -21.089695 9.669377 6.4283876 7.397504 -11.896408 -9.677625 -1.767961 10.055382 4.5158978 -4.6673613 13.177576 6.4863396 17.660933 -8.859878 -5.545704 -0.8761792 7.5781145 6.421745 -7.1345787 0.018005565 15.323722 -3.4864748 4.9622498 1.6931036 11.994793 7.8357506 -13.908491 -4.637571 -2.0252907 -3.242628 -1.4574895 0.0093199015 7.9103265 22.65016 -18.085659 -6.005735 -14.698983 -1.1055577 12.722213 -4.1612186 -2.174467 3.0525002 13.65261 15.003367 16.300518 -0.45243835 -24.32899 -0.82863426 10.310695 -22.307655 30.177479 17.047 -5.1068277 20.529213 14.898255 1.8698497 -21.588518 21.268778 28.28805 -0.21996288 5.4857373 1.0443059 32.35353 16.638943 -3.6215494 -6.67442 3.40922 19.934505 29.147243 -27.745993 -5.8091364 25.50423 -26.229893 5.2629147 14.4085455 -0.1583065 -27.57667 6.422081 -5.089225 4.948468 21.618956 23.310158 25.632275 -13.145587 -17.026173 2.4748666 -21.292582 -13.330673 6.4605875 -12.3469095 31.383364 13.286304 -16.987846 -1.4856424 5.681138 13.653232 12.921351 -5.1265593 0.691766 -7.7096047 27.982914 12.428787 -3.2069645 -6.397589 4.0228 -3.5754364 -8.402268 -1.48838 17.478298 2.097506 -5.967371 -3.2205536 4.2268944 -0.6321 17.96053 14.556001 4.682922 -6.6984076 -5.7059336 7.202427 5.235125 -2.706715 -2.0765374 -1.5252478 -9.87883 -11.496544 13.616835 17.476557 1.8746889 2.0968099 3.559081 -3.5963964 13.800901 14.327922 5.3296733 5.457561 -0.47192708 2.3739035 2.0237305 12.589488 -6.686427 7.9039636 15.175387 -0.5194619 -3.5536351 -4.588285 -9.548 10.053852 -19.628185 -8.231818 -6.738603 4.879564 -0.3292881 0.14052351 0.31866324 12.7320595 -8.069828 -7.848963 1.3411404 2.9868066 17.971422 -4.710639 -4.682975 -7.0280704 6.8413014 2.4977007 -0.97380656 -7.308923 12.188864 -3.1546204 -0.21747075 -9.265478 -5.2738843 -1.6961111 15.20197 9.5521555 4.894536 1.6678827 -3.059055 8.048929 6.154255 -21.295744 -4.2390575 -2.1825085 -3.547219 -12.032635 -4.0029097 -3.9830954 5.5197077 -1.4353449 9.720199 3.8414476 9.80212 -8.222969 -2.6010888 6.0750117 13.735077 -0.4807001 23.215235 4.413983 -4.7723484 -12.785779 -0.39235038 1.3469381 -3.2639062 -4.2702746 -8.51471 1.0674275 12.55118 -11.751144 -0.556963 -6.930746 11.010696 -5.677932 17.14491 -4.0427732 16.189808 -6.7178235 1.0527725 -20.81482 -1.4936672 8.873766 8.064809 9.011688	(3S)-3-isopropenyl-6-oxoheptanoyl-CoA is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (3S)-3-isopropenyl-6-oxoheptanoic acid. It has a role as a mouse metabolite. It is an oxo-fatty acyl-CoA, a branched-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a heptanoyl-CoA and a (3S)-3-isopropenyl-6-oxoheptanoic acid.
53262357	9.629089 10.859191 4.7420964 -26.154228 8.8404 -15.8418865 -8.104529 23.557459 -21.112082 12.111923 16.598598 -37.39798 1.919256 -13.182043 -9.378772 -13.191876 -10.222821 20.998926 -30.622488 -4.574564 -22.677553 -14.623231 -2.0112433 -51.64662 -8.903229 35.864464 2.0373118 31.909895 -21.646107 -18.10595 5.546143 -18.251394 -2.7728603 21.355684 23.707716 19.943815 -24.987886 53.58495 -12.695585 28.538818 -10.864533 -36.958294 -0.72639585 -5.6176863 -37.133556 -2.373278 -12.135547 12.516652 -2.5910378 25.477606 24.266647 12.798437 20.031668 20.217152 18.623436 -27.930021 6.5815067 -3.8939204 4.3174286 -10.1351185 -9.215731 -42.394753 3.4033804 48.80431 25.659777 -0.20374885 -4.1069508 -2.8252263 10.335653 -9.077236 -3.007784 -7.9193373 -15.078005 23.088839 -6.1644144 -0.77342767 -1.1183121 21.090216 4.015209 4.819308 -27.561285 -6.957669 2.6059513 27.006296 8.659914 -3.8757532 15.291003 10.537983 46.188744 -22.253077 11.977305 26.5569 21.888002 -6.6215324 2.7392204 -2.8049958 1.9631686 -1.1220528 18.011545 30.651838 20.314512 19.788084 -19.916456 -2.0982068 -30.840508 21.077456 4.525077 8.702104 13.458704 36.807438 -16.408508 22.748865 -28.662487 -4.4969373 7.338926 -6.5803986 -2.2115326 14.734182 23.97279 38.246376 42.027172 18.457794 -30.849815 -1.7518718 11.976091 -52.6381 26.092438 39.54564 4.9057446 19.44846 45.449814 -27.911215 -14.5152235 15.006233 24.524063 -10.86536 21.24822 13.833687 49.50145 -7.647253 -27.974257 5.4129543 3.1087174 19.611704 39.49777 -53.78519 -20.317774 39.729103 -28.216969 5.7730093 11.232191 -1.5139167 -23.83733 10.122011 -20.560232 13.755904 24.093353 38.074993 52.589684 0.7906319 -35.433846 8.395031 -22.378777 -29.87825 25.768642 6.1700373 20.706573 36.031517 -15.625887 27.244934 11.971775 32.190437 -7.1395793 2.956154 -11.439467 -5.021703 48.905632 21.099579 -50.6607 -52.8802 5.5232005 5.849226 -17.597322 5.342407 29.088707 17.951204 -6.4402413 1.353574 23.450243 37.478683 8.443374 47.705593 -13.907982 -3.507318 -3.8703115 6.4441285 -0.13359156 28.03325 21.038233 6.144419 -27.46328 -3.2561698 13.813494 12.916207 7.7964225 -34.010975 3.818039 2.1675692 -0.41156495 1.8072131 -13.875576 -5.2761226 20.46326 -35.751648 1.004517 -4.665508 -29.618223 -6.3942842 31.89198 -16.49133 -12.734045 19.151865 -19.990967 16.689205 -69.50759 7.0160108 -21.052567 0.5503876 -27.438667 32.553543 -1.4314446 6.401778 -23.643604 -14.764333 2.4186056 1.1702737 41.914146 3.1105237 -13.844067 6.4069805 -6.7403307 -14.840009 11.844689 -7.7410254 12.095668 13.604968 10.088164 -11.605434 -15.528175 25.95976 23.097126 -4.703134 -6.6123123 12.456757 3.5066519 -9.555755 21.368681 -30.834412 -28.332195 -14.499771 4.0853 -22.218906 -1.6985506 -15.7922735 19.752752 -0.22825806 2.1609924 -29.226484 29.226028 -12.779217 -22.046318 -17.16101 2.195072 7.9606743 3.4854853 39.48469 -16.86551 -19.044106 25.772717 -19.437685 -21.355331 -7.713389 -11.376946 -10.905539 32.92833 12.482286 3.621537 -1.0360987 25.436369 22.350756 29.545773 8.098732 22.164276 -0.53743947 10.502462 -30.009947 24.489746 -4.460147 17.02487 21.93178	(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3.
44112	-1.096601 5.921743 -1.134334 -4.9594526 -1.005464 -6.694807 -6.9873996 4.194709 -4.5090604 2.5057003 8.131405 -4.2866983 2.2984924 7.9636393 4.9550424 -3.5742292 6.658544 2.1008205 -12.613677 4.8024426 -6.077812 -1.921668 1.9870272 -8.584119 -2.696996 -2.4312143 0.54673517 11.438395 -4.3652134 -5.7271194 -0.63350815 -1.5593014 2.9317455 6.9348855 1.9510672 7.9406953 4.567966 3.9823735 -1.249077 0.9240279 -2.598109 3.1920905 -0.027910411 -8.745743 -2.351225 -3.556913 9.242789 -3.0352423 -0.41795745 6.1873875 9.422168 0.54500407 4.614606 2.715859 0.6501268 -0.80682224 -1.2948898 -5.5334787 -5.6900125 -0.9966711 1.1784692 -1.7401263 1.2484542 5.1898956 -1.326648 1.5807433 0.3472097 0.19975567 1.463757 2.8342457 -0.26487735 5.889511 -5.9117594 3.399387 -2.642616 -0.12417209 -6.992387 6.1979885 7.5406256 9.874866 0.49442258 -2.1299675 2.2107995 2.5820708 -1.8329228 -3.046368 3.163989 -1.3028361 9.930383 -2.6299505 -2.96561 -6.4052324 1.6300764 3.617388 2.3075852 3.922289 1.705905 1.3569102 -4.1436605 1.6898984 -1.7055306 -3.4856076 -3.7896297 -3.1922984 1.9610459 -0.16768365 -0.879584 -5.5574527 2.2502074 5.2411733 -3.4129136 -7.518551 -9.048566 -3.1523383 6.000927 -2.858531 3.4277844 2.1210933 0.16643935 6.60884 2.1964123 -1.7412157 -5.0023947 -2.3965335 8.25637 -10.81953 8.450457 7.6196837 0.7541888 5.7755632 7.7481737 -1.5902473 -10.146216 3.990178 6.5860167 2.5126235 -4.9531245 -3.313909 3.939473 7.459494 -6.7762523 -4.2618623 -0.73888195 4.7743993 13.117782 -12.026436 -1.6277875 4.3999786 -8.810325 3.4466305 8.364486 -4.338575 -15.86184 4.4638643 -1.2158719 -0.004516444 3.379498 1.7758658 4.8208184 -10.131726 -2.3881304 -0.32483572 -6.1202645 -5.8854146 5.3476987 -2.3015199 11.163922 7.486271 -4.99088 -3.360444 0.90026325 0.8340233 5.162209 -1.7161771 4.0421066 -5.421938 7.7102346 3.6708984 -7.797277 -2.259804 9.982587 -1.5901792 -5.010923 0.86381286 4.08421 -0.4660781 -7.5863957 4.787234 -0.81351835 1.3025974 7.011529 -0.18802553 -0.13524777 -4.036324 -3.288709 -1.0061324 3.7211232 -2.2896419 -0.20406684 -0.521453 -0.8622083 -8.955102 2.9689155 3.5047462 -1.3245957 2.071467 -0.12000084 -2.030566 6.9071927 3.4025476 -0.5092679 8.170758 1.1896969 1.1669097 5.410232 3.3639073 -3.199711 4.76443 2.2712896 -1.0120244 4.0453515 -7.487422 -7.6551557 -2.925098 -12.005948 -0.13788116 5.809864 -1.3379685 1.4313778 -1.9860865 2.7255447 11.517831 0.6235133 -4.1773763 -0.88792497 0.24141006 1.0174425 0.527837 0.9333658 -2.1915033 2.9783604 -1.8013624 -0.4158399 -2.8289034 -0.02397638 -1.5741688 3.3193588 -0.13746852 -4.9858456 5.8969965 3.1567948 8.649946 6.598264 -1.3830281 -6.546834 -0.17662224 3.5039983 -6.054538 2.0457911 -4.497084 -0.33989108 -1.2484728 -6.407487 0.689094 -5.7819843 -0.35701698 -2.0784109 1.4439086 3.0072262 2.634369 2.2837389 -3.562585 1.5592883 7.541914 12.09263 -4.582765 1.0460577 4.5271835 1.5973456 -0.7481043 -9.218663 -7.808067 -8.171055 6.5882373 6.2825727 -1.8903642 3.296286 -2.196363 7.4711823 -0.8074967 4.5329013 2.9025877 11.033348 -6.3442993 2.1295862 -7.696132 0.27790028 3.9430768 1.257091 5.106057	1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate is a methylindole that is 2-methyl-1H-indol-4-ol in which the hydrogen of the hydroxy group is replaced by a 2-(benzoyloxy)-3-(tert-butylamino)propyl group. It is a methylindole, a secondary amino compound, an aromatic ether and a benzoate ester.
4076	-3.5359547 0.72605586 0.27491307 -0.52950984 0.95785654 -4.2133765 -4.9682555 -1.347705 -0.712453 1.0026698 5.444491 -6.3527236 -0.075693235 9.357636 3.4224944 0.3956315 2.3381968 0.17298916 -7.9821715 4.9215918 -0.9301536 -1.7701164 0.7809795 -4.2562003 -1.5665804 0.41357577 -2.0511687 6.5248165 -1.2331412 -0.9381455 2.8295584 -1.2116948 2.5689902 3.527147 0.76373786 2.7659435 -1.4015763 2.2344224 0.89080167 -1.3555963 -0.008389562 1.9531053 -2.0450766 -4.4727726 1.8833469 -5.408951 3.4526145 -3.9051032 2.7850094 3.4880853 2.4114032 -2.5084367 2.1670697 2.7340536 0.0013073608 0.95518094 -0.7663158 -2.095004 -2.8498707 -3.2420375 -3.866424 -1.4067656 -1.6111878 4.919401 1.2579668 -3.526312 0.8268166 -0.029450573 1.0497901 2.7016788 1.0891633 0.20542029 -1.6069189 1.7410637 -1.7167289 -1.3405045 -5.0778365 7.414603 4.452231 5.8237724 -2.0473633 -2.8065555 -0.873191 0.85304385 2.1092181 -0.79019517 -2.309685 -2.6147518 8.458319 -1.5159369 -2.9608476 -0.8775836 1.2866518 -0.4254899 2.1250794 1.3228345 1.6897461 0.34946463 0.9668554 0.44553986 0.9888867 -3.724202 -3.1775396 -2.3057458 0.609618 2.7206633 1.6966734 -6.2977576 2.1863365 2.7255871 -2.5902205 -1.6170121 -5.1551385 -0.73490006 4.3672934 -1.9088659 1.8995569 0.18873714 0.90083987 1.7286198 3.9731748 0.64247376 -2.561306 0.6452187 4.0868735 -7.0875106 4.953681 2.99719 -3.436306 2.0033193 3.1436872 0.20338157 -5.091329 2.5774949 6.0065384 2.6706398 -0.4714474 0.6335219 4.247627 4.4584355 -4.20368 -0.59580576 -2.3723109 1.1201069 5.6619782 -6.4540877 -2.3136656 1.714101 -4.4027586 3.1660378 4.537692 -0.57901347 -7.1660547 2.1569486 -2.495993 4.4045057 5.1695757 0.94580746 3.637353 -4.4420996 -5.332017 0.1825258 -2.154814 -2.0077934 6.880155 -2.753215 5.546362 5.0344467 -2.0216625 -0.5178154 2.9933002 2.0392878 2.749599 -1.0724388 2.3571095 -2.205979 4.0942507 3.2411304 -5.0510297 -2.1460688 3.1477711 0.17921835 -3.1934059 -3.2050471 4.7777905 -1.3673656 -3.226978 2.0836618 1.2222714 1.9457873 1.5665021 -0.684929 1.2536166 -1.40845 -2.1362991 0.74285984 0.036218494 -1.659488 1.679124 -0.8471782 0.82403433 -2.100669 2.3985531 1.8155214 0.17970406 -0.38425878 -2.3649042 0.6521839 1.5210986 2.1862023 -2.5990686 2.518178 0.47169822 -1.916606 2.0139852 0.74555033 -1.3441161 3.2267287 0.59886897 -0.60828906 3.244625 -4.422469 -3.0666258 1.4938004 -5.414425 -2.0799425 3.6397054 -1.2781937 -0.7815253 -2.5109138 1.4441118 6.1313562 -1.5454116 -2.8600016 -0.15090817 2.205735 0.32615808 0.2635058 0.033096306 0.16671969 -0.04715684 -1.336664 -0.14305207 -0.381719 1.6890156 -0.97507584 2.5173693 -0.59540147 -1.0341904 0.5520674 -0.73476976 2.236202 4.1023283 -0.053708807 -1.932843 -1.3389895 0.21415521 -4.789136 0.94093573 -2.8447802 -0.92974985 -3.6391969 -2.8872695 2.3047843 -1.2343353 -0.04138811 -1.1134694 0.793963 0.27571723 2.5887501 0.061704755 -2.4497607 1.6660643 3.6494095 6.5066776 -1.4407053 2.426672 2.0211475 2.3257267 -0.36260733 -5.7438517 -4.835169 -6.2744246 3.4001653 6.032706 -2.7468262 4.506132 0.43524033 3.2200184 -1.3776977 1.8613389 0.75912744 5.681296 -2.777841 1.9958364 -2.995545 -1.4347723 -0.7297739 0.7145541 5.586077	Mescaline is a phenethylamine alkaloid that is phenethylamine substituted at positions 3, 4 and 5 by methoxy groups. It has a role as a hallucinogen. It is a phenethylamine alkaloid, a member of methoxybenzenes and a primary amino compound.
5281944	-2.8366036 3.2616403 -3.0792725 -5.9386435 -2.4890075 -7.652776 -7.6127353 4.673984 -2.9448185 4.427312 8.845022 -8.544071 3.1846209 12.322429 8.349669 -4.226402 6.7126393 -0.19603959 -15.37958 0.66294634 -3.342875 -5.6675506 -1.0676113 -8.905442 0.8077394 -2.6409297 -0.061080545 13.20323 -4.6988616 -4.582859 -2.6991706 -1.1455023 4.967586 2.6551044 3.3952801 6.3616776 1.831544 2.863093 1.9125428 -2.2676218 1.3841884 -0.40099508 -0.3986499 -9.327816 -2.2402546 -0.49908996 8.568821 -3.5768836 1.5792044 8.535228 9.061208 -1.7740544 6.1636434 7.9641895 0.12759951 0.2708409 -7.642557 -6.662799 -5.0165296 -3.5929317 0.53846633 -4.4563947 -1.0624522 5.645527 -2.3642387 2.3232424 1.7425455 0.68367916 2.003394 4.6434603 5.331835 0.59506 -6.082085 1.4490378 -3.543312 -2.9329112 -8.108095 10.518136 8.344484 4.3697977 -1.3003676 -3.8415847 0.15162364 1.73824 0.65164506 -1.1701043 1.1966267 -4.34802 10.604856 -3.4800367 -1.904608 -6.1260943 4.0210767 -0.33650818 1.8210003 1.1080922 2.569968 0.636982 -3.845286 -1.0794919 -0.27565467 -6.673834 -9.29742 -3.966291 3.062463 3.5005076 0.1416206 -3.7809951 4.8886404 -0.89285934 -4.859911 -1.4673297 -7.632166 -1.8983729 5.35316 -6.730999 -0.5300591 0.12524177 5.2506886 11.80486 6.5746036 0.957207 -0.16970494 -1.109031 8.17887 -11.78731 6.5816913 8.322865 -4.1188664 4.2289724 5.7793775 0.75361633 -11.420036 3.1949716 13.188817 4.5747476 -3.8900478 -2.9019265 9.713865 11.384803 -6.39908 -2.6845973 -2.5049033 8.859264 12.557274 -14.940512 -1.2722828 0.5536664 -11.708343 0.9282343 6.3831553 -4.597835 -20.005116 5.6074514 -1.9731765 0.7039232 6.727993 5.503137 5.578774 -10.781323 -7.6573386 2.64408 -2.300815 -7.8517613 9.5849695 -2.9916816 10.045793 8.156694 -4.780925 -3.2419758 1.0020462 6.1872745 5.723279 0.22169468 -0.42390648 -3.1612287 9.259917 4.021687 -6.83878 0.024859816 5.999291 -2.0772393 -11.338525 -3.4515722 6.565359 -0.18404765 -8.786721 4.417463 -0.19248462 1.9657683 5.677389 3.5659604 1.9163325 -1.5588253 -5.946942 -0.5513782 6.442883 -1.3976091 -1.4004786 0.38419092 1.2504946 -8.867593 3.0257058 4.5955343 -2.5476272 -0.8900427 1.386136 -4.968839 6.141845 1.6645212 -5.0348897 8.705288 1.1679974 -3.2011452 5.784671 0.59421784 0.42946014 4.405526 1.3411403 -4.320454 1.3953189 -4.4340954 -7.79884 -0.91977775 -11.091107 2.0175807 6.427863 -2.593451 2.1809056 -4.487803 4.230376 9.339281 2.193188 -4.3171306 -2.387707 -0.5952254 -1.55583 -1.7913986 -1.8685985 -5.886826 0.09361873 -4.5987816 -5.853589 -1.7838728 -0.10681324 -0.21066266 4.2525935 -0.32437143 -5.1399183 5.477184 2.497263 6.20183 4.4494333 0.373227 -3.4142058 -2.3912935 5.603409 -8.058189 0.3349435 -8.03128 -0.85703814 -8.486932 -8.012651 4.969582 -8.470732 3.2293172 -0.10259712 2.9682746 2.8533783 5.276887 2.4808478 -4.69496 1.882309 12.946345 8.86195 -0.08796482 4.0558953 6.951521 3.712633 -1.4008851 -13.585313 -2.0685682 -8.155771 5.7184935 7.3409896 -4.8326254 3.2535684 -0.44785064 11.553962 4.7505903 4.214356 2.8424518 8.451118 -0.92295223 2.1842775 -5.5225873 2.8338656 -0.0036263466 2.3205388 4.0796	8-geranylchrysin is a dihydroxyflavone that is chrysin substituted by a geranyl group at position 8. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.
91825698	-6.482093 16.459072 7.6102896 -3.7778554 -3.342545 -41.56697 3.9995236 -1.9433696 22.358929 9.430673 1.6867766 -10.380316 -19.36464 12.004053 9.203841 -2.7387402 12.532228 -17.326231 -49.087833 24.528334 -13.264142 -35.10054 -23.897257 -11.2116585 -16.571274 5.888927 7.627776 14.69673 2.970797 -14.683208 6.594099 -7.9711967 3.8889413 19.90701 34.184723 2.5011227 -11.489507 21.97828 2.1028268 1.0689335 -23.047255 10.283656 -0.7703246 0.35862625 -7.649904 -0.5635375 -2.4955413 15.770603 -5.7300134 42.349354 17.239695 -6.1284013 20.84458 5.0608463 29.546234 2.8181179 -6.114985 24.376255 -7.5341434 -5.3616567 11.879809 -16.57493 4.325478 16.565046 -14.519399 -1.0875616 12.9892645 8.279493 -0.90834856 -14.61055 1.3295698 9.934996 -24.553326 7.2298145 -0.38454306 -12.519646 -33.92783 22.60148 1.0591794 7.3249245 -22.089361 -16.080153 -10.537462 7.749487 13.437622 -8.242888 17.82623 6.071777 18.991755 -4.885627 -2.1130574 -1.4735327 -1.468188 9.328748 -4.2653904 -3.727369 17.33086 4.9438367 -2.7066083 -8.841353 21.680414 -3.6363108 -29.048529 -4.131033 18.961544 6.6284437 -6.7799263 4.337686 1.9218595 12.869743 -15.86523 10.13136 5.453876 -3.801113 31.192028 -20.184385 -9.412293 13.025323 21.708918 16.810642 16.307514 8.221337 -23.651855 -7.8737807 15.968208 -37.964256 32.85444 20.326036 -25.628746 17.097626 0.07318115 11.964851 -31.022057 34.74579 45.020695 6.2664757 7.9808936 -6.6198072 37.812508 27.912516 -16.568207 -1.7830163 6.4297767 10.995714 44.15849 -20.266043 -16.15409 33.63668 -24.403095 3.4568794 13.522017 10.693069 -22.885546 9.209094 3.616812 10.475105 39.35218 21.885572 40.51597 -10.539517 -37.934944 0.13112324 -19.019526 -1.5224327 9.7261505 -6.1366706 57.273487 15.166727 -24.937319 0.76518 16.007048 23.641699 18.176447 -5.020138 -8.424346 1.6442211 32.189487 30.616219 -8.598899 -5.689579 -21.381783 1.9904404 -22.600195 4.19393 3.3087814 -5.356268 3.9093218 -13.380084 10.00406 -0.46244654 16.02871 12.657057 7.2141743 10.919868 3.737079 15.153972 8.383473 3.2567778 6.1215568 3.7925422 1.2910149 -0.40044877 12.235156 27.741348 11.783998 -2.254922 -1.3702369 -0.29579878 0.7590116 15.841144 7.4775195 -5.142376 -14.940267 -6.637824 -7.811356 17.18115 -6.07548 -0.98510927 11.808857 -10.476109 -2.9905353 0.31137598 -3.2083993 22.023415 -13.49592 -18.42963 -19.42442 10.6901 5.852879 12.962678 1.4072497 6.447087 3.7950509 1.8931386 -2.0664213 0.8211648 20.02158 -0.4346895 -30.843037 -16.411455 -4.596759 -1.1155238 -2.2249792 -5.238098 18.335617 2.8380206 1.6655277 -13.053808 -7.4438624 -4.1223307 10.799038 7.3663855 -12.963977 13.794277 11.864368 15.077213 2.3786309 -28.177128 -11.607529 8.625142 -14.512538 -14.0032835 4.739054 -2.100317 3.9885235 -7.3363695 15.075641 11.204715 22.882113 -7.2870846 3.5476751 1.5261472 -0.4717223 3.0785253 31.918318 28.677694 -5.331073 -13.6895685 12.877401 13.16101 -1.5290749 -2.9165993 6.0624638 2.2484043 20.81997 -18.053698 -13.320883 -6.0806155 25.444544 5.9537754 13.564577 -16.720789 38.747105 -6.6352544 5.643977 -35.36774 -6.502221 -8.9273815 18.558655 10.111372	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc-(1->2)-alpha-D-Manp is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-N-acetylneuramine, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (2->3), (1->4) and (1->2), to the N-acetyl-beta-D-glucosamine residue of which is also linked (1->3) an alpha-L-fucose residue. It is an amino pentasaccharide and a glucosamine oligosaccharide.
25201972	-2.7086794 2.4408727 -1.5147028 -3.1345248 0.28260982 -8.455202 -6.1760044 3.87959 -0.45350462 1.5629262 7.977579 -9.360633 0.39828178 11.55597 7.512352 -1.1911845 4.992513 -0.0028418452 -11.535935 4.390414 -4.642344 -6.173734 0.94805473 -5.843163 2.7003894 -0.29843035 -1.660171 6.6179914 -3.7817101 -2.8576913 -1.644939 -1.425436 4.8869567 3.5865388 0.03210432 4.533149 0.2523952 1.9729294 1.9625671 -1.2003139 -1.6705717 0.4356786 -1.5666714 -7.1534266 3.0393753 -0.63898855 9.131155 -3.8101306 1.5605153 7.6446137 6.527169 -0.32596835 2.5026605 4.5594172 -1.6629195 1.9258844 -7.4980907 -5.0769863 -3.3256063 -0.42723903 -3.2926908 -3.2554164 -2.489139 -0.8019931 -0.18557629 -0.4893621 1.7143673 3.2584777 -2.130357 4.7727885 4.8699226 -1.7014072 -0.40476188 0.61005634 -3.574542 -4.958663 -7.209635 10.434447 8.433954 7.107743 1.8038206 -5.2884636 0.39061022 -0.20886752 1.2831495 -0.98967767 -0.20463057 -1.4815614 9.4471245 -4.4119563 -1.1798556 -7.2925596 -1.2723467 -1.4880612 1.9393724 0.65437967 1.54314 0.3853046 -5.791508 1.0808293 -0.8403475 -7.804351 -7.6553307 -2.0704727 5.7417297 0.6423343 -0.23457311 -3.6219194 2.8277543 -1.9766545 -5.1649437 -1.2343197 -1.4859031 -0.4104713 8.408842 -4.0171742 0.7973137 -2.9668012 3.452463 7.979883 4.992327 -0.10643506 -5.4953356 -3.8567626 8.037062 -5.7351794 3.9283895 6.591875 -4.518886 0.9993648 2.470741 1.5172586 -7.4301696 -0.7272265 10.759263 6.870935 -2.0521815 -5.2212286 3.894357 7.9068904 -3.028377 -3.0413086 -2.2377086 5.9840164 10.862692 -5.9817047 -1.1056049 0.5840393 -6.0041428 -0.32155055 9.5754 -3.4207568 -14.558668 2.2032125 -4.85911 2.406763 5.94702 1.0607864 -1.5179517 -7.758611 -1.8202366 0.49796468 -1.2103972 -3.292632 11.210225 -3.8428142 10.545013 3.8394034 -2.3597317 -4.722649 -0.3830775 2.4426227 6.684788 -3.2330568 1.743545 -1.0448923 5.031882 0.55993974 -3.069796 3.9557514 4.6079373 -2.9747083 -10.095771 -3.702721 2.6591969 -2.2692182 -6.3884397 4.135238 -0.35175437 1.8745575 5.7652607 -0.98579216 0.1882796 1.6026566 -8.538796 -1.1913056 4.1317844 -2.300571 -2.951762 -2.7031155 1.1443021 -9.258473 1.3869013 3.126939 -1.9700109 -0.4775046 -0.7605745 -2.6040921 5.0839653 2.3309107 -2.37679 6.9655747 0.5570673 0.096357375 4.3182707 1.0195524 -1.0140337 5.4378076 -1.426846 -3.9964523 1.360321 -9.043446 -5.8702817 -3.1710572 -5.786339 -0.9230286 8.517134 -4.310576 2.0827796 -6.7264094 3.698135 9.70771 3.850948 -2.1868637 -4.86598 -1.341235 -2.5573382 1.5259101 0.8656286 -2.7146108 1.204043 -7.229722 -6.5885987 0.05024274 2.3215654 -2.7546008 4.384702 0.07346102 -2.886661 1.7430598 1.6423737 6.292731 3.8832316 1.1066387 -4.2710695 -0.8538875 3.2764902 -5.2778273 1.3656187 -7.951941 1.0934101 -5.539703 -5.1569023 5.442244 -8.793957 -0.06489453 -1.3355145 0.5986997 0.8624736 5.6703997 4.653382 -2.7169409 -0.16256455 12.151416 9.66261 -1.7118055 5.3387694 5.550261 2.119779 -1.1377267 -8.398685 -7.1795163 -4.3208723 6.692081 6.22098 -5.1242743 2.9090488 -0.08762515 7.794084 2.7563002 0.5393845 1.1325955 6.009783 -2.2557518 3.3703613 -3.5709453 2.8607888 -2.4733827 2.403533 3.6846929	2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate luteolin-7-olate(1-) is a flavonoid oxoanion that is the conjugate base of luteolin, arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of a luteolin.
3853591	0.2715912 0.43425104 1.0330768 -1.2976336 -3.783001 -5.349638 1.8495096 2.578243 -0.117726564 4.2538767 0.0064382628 -1.7121488 0.39949355 -2.2560115 -0.6483931 -1.6171348 3.8941183 -1.1457561 -3.838583 2.4296591 -3.799813 -3.7421885 -0.44484317 -5.636582 -2.2012043 1.0049504 2.1276708 4.233357 -2.7972035 -3.5247831 -3.2871335 -1.2006111 2.0292401 4.4968023 0.86908674 3.6790977 1.0875194 4.401883 0.31822398 7.090877 -3.3023455 0.25566715 1.0044211 -0.29551667 -3.899094 1.4680332 1.9124783 -0.19793984 -2.48076 1.3262029 2.975441 1.522457 2.8062408 3.2270503 2.9073544 2.7988403 1.1379888 0.09649311 0.08422787 -1.8964055 2.4093566 -4.5975046 1.8703315 2.7657316 -1.740542 0.71479625 2.0917504 1.1218214 1.8437054 -0.505812 2.287069 2.725901 -4.1656265 0.6391164 -1.2626085 -1.6615907 -1.7525293 -0.075600624 1.2384592 0.70636404 -1.4136297 -3.283033 -0.30373928 1.375053 2.5174255 -2.0538075 -0.84937954 5.168276 0.7669295 0.6935264 -1.1782724 1.1510603 0.34448916 2.6451912 -1.5288148 0.87301934 1.076297 -1.1289496 -1.1679672 -0.06312365 2.0020862 0.2009094 -1.6251734 -2.0544682 -2.3418381 -0.4716118 -2.71996 1.7122676 1.2097536 3.268039 -1.3360444 -0.12304796 -3.3696456 -1.8087939 -0.041220322 0.07530677 0.48455998 1.626226 0.7983873 1.7080684 1.6130389 -0.230494 -2.6122043 -2.8746521 -0.9167116 -2.033089 2.972377 3.5749114 -1.3013215 2.8533814 2.563378 -0.58204126 -4.0098276 1.8069115 3.4265816 1.4539424 1.2515877 1.2339938 8.41641 0.30512434 -2.826006 -0.28779748 0.45589936 4.3888435 5.049357 -6.777125 -2.4257555 3.3922915 -1.2192903 1.6034563 0.8355043 -3.111958 -4.120404 0.8133137 -0.5854041 2.2314782 3.7201457 2.8132184 5.1149826 0.35352784 -5.6712894 1.3860126 -1.955718 -2.7730246 -1.558813 -3.5079162 7.2554107 3.6894135 -3.4014919 1.1451491 1.308143 2.5098858 2.9111052 2.228134 0.98778963 -1.3793721 6.56512 5.027272 -2.0340555 -1.7186316 3.897513 -2.5730362 -3.9510117 1.564862 2.0874195 0.74603343 -3.7283115 1.7246069 0.80863 2.0537546 5.892135 3.449223 2.4207523 -0.54602814 -1.0810561 3.6142573 4.453495 0.99796426 0.79339415 -1.0593531 -5.497559 -1.1324416 2.1748726 4.5917034 -2.5105104 -1.7506387 2.8136234 0.67916393 2.2857337 2.683686 1.8430163 1.494395 0.5465229 -1.1169131 4.2802944 -0.39648333 -5.3333735 -1.9506063 4.415414 0.50462574 -0.083744965 1.5910481 -3.525585 3.9287758 -5.788931 -1.9810452 -0.78152627 4.563493 -1.1629273 -0.20289549 2.720591 2.3740819 -2.6321852 -0.53146875 -0.13965988 1.4292531 3.7031837 -0.6969208 -2.7519035 -0.8327039 1.6616954 0.66184807 -2.2293973 0.32719085 1.8523685 -2.7231286 0.49586648 0.6792315 -3.4840894 -0.9790535 5.4113917 2.5001702 -1.5709293 1.8904622 -2.1254206 -0.18047647 3.435863 -2.4656978 -0.656296 -0.51108 0.93639165 -2.4698973 0.26280385 -1.0200722 -0.595296 -0.12786812 2.2143972 -1.8795832 2.7622764 -1.8388973 -1.257162 2.0677643 4.485694 4.500912 3.6222713 0.5411974 -2.6423388 -1.664551 -4.21198 -1.6336565 -4.2289066 0.6525817 -1.3339238 -2.9027038 1.9972363 -3.1707726 0.53450054 -1.3259467 3.040857 0.72768366 7.543616 -2.0100818 4.0936007 -2.8450778 -1.4741542 -5.1187615 0.11617322 2.2577403 6.9175887 2.4617143	3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate is a citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of a 2-(carboxymethyl)-2-hydroxysuccinate. It is a tautomer of a 3,4-dicarboxy-3-hydroxybutanoate.
5284209	6.2833815 6.5364246 -1.2067069 -4.6371326 -5.7395973 -9.763025 -4.4720116 0.59421515 2.1288083 8.565181 5.7788615 -10.595776 -3.2342293 11.379381 1.3136183 2.1843495 9.273775 -5.0052695 -13.878937 6.909978 -10.06519 -11.416692 -8.554141 -4.050278 -11.549876 4.4219503 3.4422874 16.849075 -0.81905645 -8.26741 2.1193185 1.3863685 -2.8269663 9.555447 15.507129 0.4790184 -3.6925738 5.6714687 -8.0099 0.8034021 -7.6446447 -0.27861047 8.365716 -1.456413 -5.0556316 -2.4225516 3.1465757 1.4681699 -0.91898453 9.897253 6.711538 -4.6774707 7.3130345 -1.945366 5.8117566 5.2685504 1.5183079 7.8619976 -2.2694008 -2.3678389 6.4071503 -10.420156 0.01131738 14.733737 -5.2376404 -3.5443728 4.515397 7.1580677 0.9101137 -7.059066 -5.8778934 6.7619205 -10.441112 1.0932975 2.9055285 -5.773709 -6.88833 9.718475 3.951524 5.33869 -5.1379976 -1.510395 -1.9499363 9.958459 3.1173687 -10.085921 8.269086 -3.5427742 15.2065 -5.038233 4.1664724 -2.9438121 -2.6342838 1.5660621 -3.2186952 7.313913 0.00010058284 3.0038772 -4.8522134 -3.018778 3.4876468 -6.832181 -10.3798065 -0.32179147 8.47657 4.199532 -10.712023 -4.2097926 -6.7727733 9.861116 -10.801536 0.32426018 5.4033217 -0.92166615 8.542916 -8.49355 -1.2896832 2.8063164 8.40434 9.37307 5.585309 4.1032286 -7.16485 -1.0404675 6.6887636 -13.758703 13.033505 7.703454 -8.472887 7.697356 6.0382767 2.771991 -11.936977 4.2269006 10.566859 0.36078674 5.5583577 3.9804754 11.451648 7.413761 -8.959003 1.1695843 1.1860735 4.7221503 4.5088406 -5.791469 -8.203508 7.257297 -7.1483607 0.7915933 -2.0001898 -2.050081 -10.611395 3.339478 4.8226805 -3.305105 8.800427 6.771088 9.6165285 -4.3403716 -10.241119 0.8869554 -7.353108 -6.012067 -12.303361 -1.597826 13.123499 4.236861 -7.705807 -2.8036592 -1.3323356 8.153059 1.3944709 2.7141633 -4.6584806 -3.969364 4.124895 13.570666 -5.002474 -1.5046729 -3.3779063 5.6969147 -7.981105 2.156283 5.7596884 0.5461513 0.007238101 -2.5297768 5.0852346 6.1961966 8.182218 9.471604 4.125384 -7.9994783 4.47447 4.042973 6.158824 2.5966144 3.3286028 5.2416916 5.424312 3.8787417 7.3620644 8.066988 6.2960196 3.7770367 3.0358243 -1.2234347 3.071411 6.205803 3.314016 -2.9826853 -8.616626 -5.1399455 -1.3567111 5.892172 1.4903941 -2.1705763 0.26227355 -2.6021495 2.4941003 -8.302949 -3.1414678 2.174814 -2.616788 -8.621727 -8.167378 2.2066057 -1.2795806 8.161816 2.9652975 0.09254141 2.2792988 1.1023895 3.3354485 2.0718482 7.0877714 0.892395 -2.4185503 -9.105185 -8.115359 -0.42052785 -2.8278239 2.3444679 -1.8928609 1.2454369 -3.385363 2.9321704 -3.21811 -6.596358 5.2372317 1.4224775 -3.9580827 5.478323 1.3698989 8.165635 5.5042214 -5.3186436 -2.0676239 6.077561 -6.0154104 1.1429973 -4.04062 2.1080096 -2.660265 -1.8522121 3.4259067 -2.742486 7.173715 -2.086298 -1.0940446 -3.6822872 -4.8448734 3.245113 12.616087 2.1569047 -0.34432983 -3.6561894 -1.0280422 -5.961978 -7.3337545 -3.0786645 2.1566837 1.5359211 3.4387095 -9.161657 -13.4670925 -2.974362 11.517672 3.9186764 2.70525 -2.9582062 16.938171 -3.1948915 -5.902041 -16.125404 0.40109962 -2.3683012 3.0402997 5.3436446	5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 24-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
6928500	-1.2126613 3.058917 0.6297403 -4.3514147 -0.85788935 -6.1977262 -2.5407896 1.8649523 -3.0637703 1.8413069 3.8061 -2.678745 0.46185973 0.5241992 0.7314177 -2.9054382 -0.43488738 -0.49016708 -3.928502 2.1796842 -4.635763 -2.7289176 -2.2814825 -4.134836 -0.45285383 -0.1734782 1.6863804 2.9971516 -1.142942 -4.417663 -1.4371716 -3.3718948 0.9308804 1.0831767 0.36120716 2.7576747 1.6024953 1.5792639 0.8576225 4.0774045 -2.1041694 0.790497 1.5498829 -1.3405488 -3.7465322 -1.1276902 2.4908388 0.024442922 -2.1036959 3.1188369 5.4938807 0.77505594 1.4712515 3.0556512 1.6892908 -1.0120424 0.81428206 -1.4524556 -2.8036854 0.34522974 0.21227045 -0.052146766 1.5233835 1.0366704 -2.557488 3.77865 1.0051339 -0.31801885 0.35533655 0.82217693 0.25991553 3.4120274 -4.1684036 0.038198367 -2.8069954 -0.5543468 -3.0810058 0.69126046 0.6590549 3.5166626 -2.119616 -3.1920938 -0.48111925 1.0051919 0.75749624 -2.028544 1.4185508 0.6017299 2.6320329 0.8558789 -0.44159183 -1.9656982 -0.9577919 2.1313024 -0.9680729 0.63015294 0.68278766 -0.26584503 -4.9705863 -0.5839648 0.3764674 -0.5363949 -3.3025596 -3.269394 0.5915736 -0.9423218 -0.6368453 -2.6414762 0.91830504 2.2327662 -2.334426 -3.7701733 -3.9303281 -0.28850523 3.1815665 -2.5863025 3.3392053 2.071086 1.4867129 3.173928 1.2327981 -0.87945646 -2.6071208 -0.78677297 4.6789775 -4.67489 4.352489 6.28006 0.8224293 0.37300932 5.2484155 1.5074782 -5.7512317 3.7122247 3.5615444 1.1111871 -1.8737266 -3.4804275 4.8285294 1.2100209 -0.8272079 -0.83699036 0.61741894 4.63572 7.462039 -6.110939 0.37331027 1.6367587 -3.506499 0.7845002 3.9599895 -2.473616 -6.655486 0.9674755 -0.3058624 -0.6186126 3.4388847 0.37969327 3.087488 -3.581085 -4.698925 0.36312976 -2.3494048 -4.059492 2.494033 -3.7260957 7.041405 2.451705 -3.6081264 -0.32745123 -0.30952293 1.5867175 3.0010853 0.70148885 1.4703588 -3.651333 6.2174196 3.56489 -5.4166884 -5.392201 5.9695168 -0.14480689 -3.9373267 1.7458433 2.4921846 1.0081575 -4.570794 2.3462555 -0.046119194 1.6923754 5.5834713 1.7114481 0.8161464 -2.9267416 -3.3894434 -0.31695098 2.1850157 1.6632506 0.24366604 -1.0654202 -2.3840322 -4.941533 0.8687341 3.196816 -0.33681887 -0.5624888 2.9285195 0.41876698 3.6554193 2.9436612 -0.5552575 2.241166 0.6409919 0.37310416 2.9552038 1.7645537 -4.6684284 0.28945053 0.8569233 -0.41705924 1.4053513 -1.6980933 -4.344739 -0.0038412586 -5.569291 0.82979447 2.694652 0.22243178 -2.540451 0.5951078 0.1588984 4.329135 -1.6827049 -1.6574395 0.58537006 0.53964686 -0.1035196 -0.6750502 -0.31311756 0.59821117 2.2281601 -0.8251592 -1.5699394 -1.1520137 0.69658977 -2.9675806 0.92548734 0.3091775 -3.7014747 1.8909978 2.6940308 4.3527412 1.2136887 0.9724592 -3.1030204 -0.031223834 4.1736503 -2.7469003 1.2807486 -2.9224477 0.2568305 -2.8170679 -2.315288 0.9452479 -2.6197708 -0.039209023 -0.6648333 2.128126 3.0530152 0.2530869 -0.09449122 -0.31950673 2.746631 6.190941 6.386279 -2.534793 1.87126 2.7366452 -1.5713264 -0.1383408 -4.588407 -2.5075867 -2.7705073 3.4420419 4.1039467 -1.2139881 2.854436 0.0071519017 3.2021832 -0.7188385 6.087499 0.59165734 4.081414 -2.7560525 -0.1302659 -3.6707761 -0.090883784 0.14433408 2.4755054 2.1521485	N-acetyl-D-phenylalaninate is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-D-phenylalanine. It is an enantiomer of a N-acetyl-L-phenylalaninate.
91643	-1.905824 3.68518 -3.9935703 -1.6312698 1.0979315 -4.757308 -5.5789804 4.275819 -0.5166859 0.058931246 3.9984598 -6.5949125 2.2038057 13.382334 5.629942 -2.2405524 5.451825 0.47254574 -10.131011 3.7843714 -4.5250244 -2.5372286 1.3583517 -5.452215 0.68623626 -0.76096994 -0.6651356 7.9308934 -4.078622 -2.6796227 -1.9291456 -0.67424434 5.869715 4.0343213 0.64115125 5.131447 1.845272 2.6913388 0.8387148 -1.0125102 0.6112389 1.6870459 0.68267214 -6.664141 0.37506622 -0.9096009 8.663367 -2.9696333 2.4944444 3.316439 4.077641 -1.9181883 3.1254506 5.3568797 -2.484486 -1.1959977 -3.728977 -6.381264 -4.408247 -0.88665134 -2.0389884 0.39300984 -1.1128329 0.9960879 -3.301573 0.8779875 -2.7317173 3.7953897 -1.6672964 1.0804198 1.0470265 1.7379754 -2.0851226 -2.4271424 -2.5923188 -1.8761642 -4.6263847 7.0818415 8.34261 8.798807 2.7009583 -3.0211642 1.7392987 0.95062315 -2.42741 0.061846465 1.5233028 -2.890588 5.481618 -2.9242437 -3.8645313 -4.895955 -0.015046574 -0.09587394 0.92773354 2.0901732 -0.37762025 2.2478886 -6.568818 0.25497532 -3.260026 -6.1077223 -6.233033 -2.6787086 4.615532 0.11224164 2.2791843 -4.9403386 1.4490056 -1.4170753 -2.590478 -3.0697646 -3.8383482 -2.8962033 7.5594487 -5.3792367 4.871314 -0.023539305 3.0698845 7.59581 3.0684276 -0.57930005 -7.2162094 -2.0941205 8.357909 -6.514622 5.864864 3.341518 0.15665555 2.325726 5.076546 1.2288305 -8.464585 -0.4415374 9.526353 3.8739905 -2.9148083 -5.470962 3.1102798 9.662648 -3.1289053 -2.1068583 -2.2034736 5.665536 8.047692 -5.855857 -0.50486755 0.60577834 -7.1638384 1.5821455 7.619343 -2.1391044 -16.035559 1.3736062 -1.6304768 -0.7804122 4.7203846 0.71024716 -0.085769914 -9.532649 -0.6743667 1.3094331 -3.4254622 -4.8663054 5.4422836 -4.743467 7.2776365 4.2457285 -1.6874934 -3.905923 -3.6699758 -1.0627419 6.7765384 -2.1835842 2.4375348 -3.6049407 2.0545478 -0.36413568 -1.993803 1.377556 7.1091537 -2.028556 -4.33509 -2.8834064 5.0439997 -3.8602855 -7.8026757 3.5883415 -1.1476499 0.5611284 10.735442 -0.8722796 -1.2808886 -1.9496621 -5.45157 -2.01286 2.0699265 -4.2670894 -2.242722 -3.3702898 2.8485315 -8.724357 2.408755 1.502706 -2.300288 4.073811 0.23613659 -1.9132293 8.540972 2.9860244 -1.1796147 8.704606 1.7569607 2.711796 5.5536075 0.83288693 -0.7061491 4.4541826 -2.3437624 -2.5774348 0.7207085 -10.572742 -6.4176927 -4.6859527 -6.40941 -0.9777046 7.7062273 -4.8413234 2.8417356 -6.1639237 1.529344 8.770171 2.8854775 -2.7351143 -2.0417762 0.8080698 -1.1520901 0.63108325 3.3976877 -0.09070933 2.3689601 -5.822953 -3.8958097 -0.32751966 0.2976833 -1.8044239 5.370981 1.8760345 -3.4389641 1.5527562 2.7139633 3.3376708 4.0079203 -1.3130698 -4.665955 0.14875767 3.9929771 -5.3005004 1.4175757 -7.186078 0.32039878 -3.0780969 -7.1754184 5.582309 -8.731007 1.5037111 -2.21861 -0.6306571 0.45094043 4.6919928 3.3207784 -1.3949476 1.615217 9.37758 9.025501 -5.634515 5.0370016 5.749008 0.39988646 -2.524889 -6.8105726 -7.9877234 -5.5296326 6.5265856 3.9074547 -5.48993 3.079299 0.38120526 4.9976416 -1.5001029 1.9112586 2.794148 6.453904 -3.8076475 1.1162429 -2.785981 1.4787005 0.59205663 0.47873133 1.9356571	9-hydroxyellipticine is a organic heterotetracyclic compound that is ellipticine in which the hydrogen at position 9 has been replaced by a hydroxy group. It has a role as an antineoplastic agent. It is an organonitrogen heterocyclic compound and an organic heterotetracyclic compound.
5282033	-3.0336788 5.903455 -6.203726 0.88322043 -3.5402596 -10.860546 -3.8679588 -0.3596311 3.6537204 8.367412 1.6483915 -3.5247204 -6.4561725 14.100129 6.1829286 0.42803752 7.4848847 -4.0753555 -22.744915 8.936989 -8.287391 -16.52087 -8.770135 -0.7774169 -7.002973 3.235146 -1.5836862 10.586262 2.9774177 -11.045886 5.02671 -2.8957345 -2.7191663 10.364518 18.011393 -0.3395388 -5.128185 9.381385 -5.9525228 -3.14728 -7.6345797 6.2405963 4.160393 -5.2188783 -1.944234 -7.1628656 0.97959876 0.5666691 2.3926954 14.914914 8.745008 -7.064368 12.239215 -1.3831067 8.809863 3.680143 -3.2181275 5.1110625 -5.2537994 -0.5094425 2.4955277 -3.4576354 0.019634731 13.608281 -6.383475 -1.0482872 6.1679964 7.4656835 1.6465671 -6.4995003 -4.243341 4.4594727 -13.047212 1.9588397 1.6854403 -5.9627976 -10.292533 11.110739 3.7914627 7.7931867 -9.242514 -0.686579 2.4945176 6.609812 6.1383986 -6.4004006 8.5102 -4.863918 11.815353 -6.487056 -2.3223205 2.104203 -1.7184719 0.6026995 -5.267409 2.9732838 0.601035 3.8545036 4.147873 -6.2447114 5.004774 -9.080965 -8.778225 0.13141377 10.985493 5.177188 -2.896661 -5.785339 -5.5121756 5.0366664 -9.787048 -0.7419949 -2.1325536 -4.4848757 11.396169 -7.3503866 0.65569466 5.7619777 7.5160804 4.781118 4.985942 3.3801472 -7.388591 -0.9083366 9.531714 -19.11841 18.241072 5.262528 -9.424324 8.586115 7.6825647 2.9342442 -15.391574 12.516179 17.181005 3.5269141 5.840141 0.919331 8.346839 11.935622 -4.9611707 -2.2357175 -3.5199373 2.8061454 9.8035755 -1.4877328 -3.8383217 10.218408 -12.35779 -0.9841491 3.5087543 -1.1211332 -14.772907 5.2876925 -1.6218 -5.3755655 14.12422 3.8237598 10.102374 -8.847959 -11.594859 2.4402483 -9.245333 -0.5375686 2.3222702 -1.951589 18.783161 10.815172 -11.212797 -2.2386093 5.852082 11.703607 3.832833 3.7013233 -3.7151365 -5.213156 5.0593963 10.365063 -3.3319516 1.8939179 -5.892464 2.7586453 -8.509634 -0.56452024 2.2106934 -7.7602754 -4.2385697 2.4905376 2.7082872 0.47039872 5.280216 4.9318976 2.7898343 3.5776272 4.794469 -0.028735459 4.4651856 0.75536215 1.5465562 7.315577 3.8416286 -3.7702713 4.2404594 10.872458 4.2664366 2.2275486 0.20649809 -2.314159 -0.67431915 3.5161707 4.4455814 -0.21459469 -0.02446644 -4.3835278 -0.7129037 7.027506 2.4450746 2.395139 -3.2327788 -5.2731805 -1.0582215 -7.8300695 -1.0250111 4.1484714 -5.270006 -8.849679 -6.9391937 0.71961725 0.64170605 1.5069089 3.5203702 2.3878353 4.6149206 -1.1767364 -0.90828943 1.1560458 5.728149 -1.9260314 -7.878422 -8.758493 -6.208957 -1.7427933 -3.1157947 0.5809097 1.5387955 -0.58241975 1.8348386 -1.8396907 -3.5650496 -9.5560465 7.875978 2.2717862 -4.0882654 9.765765 4.4065347 5.735537 6.406233 -9.541271 -2.6383328 3.1179986 -7.5036488 0.257943 -6.595515 -2.654739 -4.986667 -0.37829554 4.408184 -1.7129743 7.9427967 4.021379 0.26920742 -5.8155937 -1.6180081 -0.78138983 9.802334 0.025609039 -0.74744177 -1.6956754 2.8426807 -1.2945452 -9.524294 -3.5224388 2.0806792 9.495373 4.314457 -8.255083 -7.579126 -2.1884356 10.51608 4.4941654 -2.640429 -7.622347 16.032879 -3.0288289 -2.84598 -15.440238 1.9603455 -3.9560897 0.000873819 6.0145397	Neomethymycin is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is an enone, a macrolide antibiotic and a monosaccharide derivative. It is a conjugate base of a neomethymycin(1+).
163659	2.249766 15.59958 -2.3128376 -6.568782 -11.342438 -30.843294 -2.8214111 0.2696932 15.458777 10.735384 11.912955 -15.814169 -13.844141 31.887966 12.125758 2.3637838 20.471064 -10.757674 -55.624565 24.232712 -16.318184 -34.375927 -17.082644 -6.718948 -19.390532 4.099347 -1.319972 29.128283 2.2239575 -14.446839 8.575442 -5.2095475 2.6935573 21.878622 35.1151 1.1594905 -10.299002 18.762562 -6.558695 -5.387657 -20.070415 11.830452 -0.9312943 -11.210926 0.81273663 -6.2160316 6.677667 -0.58823633 2.3714476 35.116184 15.976494 -15.6199 16.948912 1.6467249 23.32851 9.400081 -13.328745 14.061486 -14.315603 -1.4547269 4.11787 -11.80652 -3.408849 26.173319 -11.17771 -7.344016 11.296104 17.228672 1.6477318 -10.877056 -3.5777915 7.9772077 -24.823942 7.323258 0.2156155 -12.799553 -35.989117 28.706455 12.0772705 19.54616 -23.391527 -10.492632 -4.2486253 10.81339 7.4742227 -12.82469 11.805055 -7.791069 27.771957 -13.328114 -4.6574855 -1.7115693 -5.19079 3.1344206 -6.766559 6.982288 10.266548 5.2271924 2.5640306 -10.884568 17.120844 -21.05409 -27.315048 -3.4908056 24.839191 10.117298 -8.620718 -12.616962 -6.1990047 13.428343 -18.976307 4.087858 5.304702 -3.0642443 30.460348 -17.53634 -1.9763143 5.5454764 19.92305 15.193235 14.944085 8.202548 -21.330359 -7.509737 18.861744 -42.550076 35.25471 14.5803385 -27.302702 13.7592125 5.7271385 4.2642703 -36.73117 26.946507 41.886066 10.449604 10.211443 -3.8390687 23.186378 32.085083 -15.5108185 -4.1077156 -6.9989443 7.893113 31.417074 -13.165841 -16.201265 25.150904 -24.433002 3.356189 12.57258 6.724225 -32.663643 7.040762 -3.3817685 6.69267 33.975403 15.147194 21.324148 -18.082802 -32.48026 2.1509516 -16.363958 -3.1751559 5.5646563 -7.826796 50.778526 22.841536 -23.832573 -8.711196 10.229324 23.209312 10.606206 -2.6407435 -9.142899 -1.9044683 18.387087 22.959976 -5.8394356 0.61533594 -13.262382 2.510735 -23.166716 0.1549187 4.3263645 -11.790126 -5.6692243 -5.092067 6.6829634 2.0457633 9.129024 13.003206 3.93882 6.0503273 2.50976 5.9749417 5.6447988 -4.11204 2.1529882 7.0090966 8.318346 -3.5287454 13.721047 26.349487 13.658858 2.7755597 -2.865424 -1.4223127 3.839094 14.361065 5.643625 -2.0201132 -15.375312 -8.325055 -5.4273477 14.727817 4.770777 5.1246943 -0.0399085 -7.677224 -0.8485972 -14.162338 -0.9157586 12.995993 -14.410308 -19.180408 -12.590732 1.1395751 8.272042 2.1434963 10.112072 11.512311 7.9355235 0.6411005 -3.9895422 2.4825976 11.600371 -1.9442657 -19.626492 -17.551428 -8.639276 -8.577705 -7.2292504 -0.37997666 12.620888 1.2172201 4.2576113 -8.024889 -5.736774 -12.488756 8.312898 8.6498995 -4.866234 12.487842 6.676385 12.548073 5.614242 -26.108603 -2.0346456 7.3479958 -16.274965 -8.851678 -7.524297 -0.58017063 -6.135647 -2.143959 9.686156 3.1021335 18.0398 2.0157685 7.7934093 -9.230579 0.11963104 6.5863466 31.63344 8.99812 5.1963224 -4.5939975 7.2447114 2.7424583 -14.612541 -16.461708 -4.212474 14.928526 14.992351 -23.388403 -13.395763 -8.494905 26.933136 6.9207935 1.7346458 -14.003856 37.455803 -8.557174 -1.5043476 -32.026814 -2.5564914 -7.390005 10.05114 12.679292	Mithramycin is a carbohydrate-containing antibiotic, an anthracycline antibiotic, an aureolic acid and a secondary alpha-hydroxy ketone. It has a role as an antineoplastic agent, an EC 2.7.7.6 (RNA polymerase) inhibitor and a metabolite.
443223	0.7477286 11.61627 1.0888784 0.25669372 0.37221932 -14.42316 1.7146047 3.2271743 6.344855 3.1663742 2.5190828 -4.188957 -5.508587 6.541804 1.8177572 -0.4172298 3.4939454 -2.0734725 -17.095478 9.764422 -6.818496 -10.357402 -9.6329565 -3.0674691 -8.435623 2.4995327 0.5687532 4.9076214 -0.17906767 -3.5398111 0.5394905 0.17781883 2.0059948 6.1050644 11.919406 1.9385996 0.043520533 6.6230903 -0.8552197 -1.9492209 -8.017515 3.2961676 -3.2803001 -2.793831 -6.574263 0.93560743 1.9609102 2.015933 -1.7953148 8.494745 7.5322924 -1.414761 5.3084307 1.9196525 9.663788 -0.75693357 -1.383235 4.3553123 -4.6393266 -4.38661 2.9109004 -6.5583067 4.9128995 8.967843 -2.8258052 0.5901643 2.3690255 1.3453836 2.1636178 -2.048266 0.31794983 5.4229937 -8.73034 3.8838577 1.370482 -0.571059 -10.086642 7.578648 -0.23564123 2.769651 -3.5928702 -5.101339 -2.1928926 0.6707536 0.35572806 -1.9537586 9.211777 2.231765 7.2186356 -3.070041 -1.6899017 -2.3553514 1.5765437 -0.43825734 -2.300132 0.08812374 8.672006 -0.46199918 3.0513637 -1.1428487 8.13249 2.634274 -9.3413315 -2.5925863 3.1484072 -0.57656085 0.04310705 2.3151405 3.174422 4.5650907 -6.334663 -0.7587574 0.6374235 -0.24671762 9.26364 -4.234275 -3.7902067 0.9489276 6.4392943 3.7324293 6.3986473 2.3743536 -14.114835 -0.43401545 3.13547 -9.601137 10.320774 8.11943 -6.9421625 6.71865 2.0734742 3.7089434 -8.664098 9.029658 15.895384 0.16828266 7.1793094 -1.544868 11.571227 7.882781 -2.4475362 -0.23036084 0.97626805 4.1203494 14.18544 -7.8095064 -3.9002326 12.022262 -9.122489 2.5595067 8.252672 2.4450688 -10.43661 0.9748197 -1.0417316 5.6422143 13.034246 9.269712 11.785714 -4.865484 -8.717908 1.6035448 -8.9148035 -0.96421957 3.4364865 -3.4877264 17.931414 2.1864655 -6.513279 -0.70840263 5.9351425 8.339369 6.463079 -3.1857536 -2.507663 0.18679598 11.75706 6.645061 1.0965003 0.53221226 -5.827931 -0.55057424 -6.4922266 -0.052462995 4.4301987 -0.7457335 4.7619767 -4.4369383 2.1816597 -0.9520209 4.6804733 6.6039205 3.64879 0.40219104 -0.42677397 6.0477037 4.1721554 0.54600805 -3.2016845 -0.72907895 -3.2203696 -1.5994581 7.4601784 7.5735874 5.2485538 1.8775921 -1.1735148 0.46141747 2.733363 7.376736 3.7993333 -0.26318735 -4.6466236 -0.77198344 -2.2284613 3.8560328 -2.0735967 4.0492043 7.7427816 -2.5882828 -4.264349 -3.116507 -0.09398671 7.14517 -3.80962 -7.8531256 -5.619001 2.41111 0.393748 0.8283119 0.53989863 3.8320725 -0.4988947 2.26005 -1.6320559 -1.9743646 7.962598 -1.5302685 -6.9297976 -4.784094 -1.5177704 -0.585118 -1.4742885 -1.7341282 9.049977 0.09525675 -2.7554715 -4.202985 1.0203422 -1.5877136 3.575843 1.8705897 -2.29042 3.646976 3.3667705 5.3825216 -0.31272852 -10.740139 -3.415279 3.4906168 -3.8702297 -2.7689939 1.8919755 0.051128864 3.7505991 -3.2054067 5.9690795 -0.86223894 3.7864323 -3.5980964 0.49002394 2.9510636 1.3461951 -5.6955347 10.472894 11.470705 -2.1261287 -9.042445 2.5496738 3.235556 4.2354045 -3.7138405 -2.146253 -0.053418174 5.854391 -7.15345 -1.9830313 -2.7822976 5.8108163 -0.0051247403 2.175377 -6.8013945 9.30854 -3.7134378 1.0333157 -7.4038143 -4.1192575 0.07235484 6.463577 4.6502666	D-glycero-D-manno-heptose 1,7-bisphosphate is d-glycero-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 1,7-bisphosphate(4-).
136084725	3.412088 15.555896 1.1741767 0.84308624 5.3117332 -18.09315 -0.42377573 9.751034 10.157576 4.399542 7.547585 -10.074382 -2.8761327 12.904857 4.2303057 -2.7024665 4.7161384 -0.15644383 -22.940609 11.552102 -10.964484 -9.833861 -13.608061 -4.534639 -11.26935 0.865676 -3.1228113 9.097311 -2.5797486 -7.8984413 0.5795438 2.156294 3.358771 6.260787 15.343539 1.4420214 3.1513033 8.888034 1.331901 -4.641681 -7.5209556 4.215218 -4.6427965 -6.1040125 -10.564303 0.53841466 5.0556693 0.8472192 1.3054705 4.2532105 13.335274 -4.012108 6.8908544 7.287939 11.842216 -5.7572336 -2.5589314 -3.2090104 -9.724377 -6.9548016 1.208983 -5.5856137 6.7175703 9.208351 -5.0604973 0.719617 1.6407676 1.4849813 4.7842765 0.5078379 1.2187502 4.094207 -13.259897 4.701691 0.39490497 1.5656188 -13.306454 9.655079 2.6391573 4.361341 -2.7677736 -5.7097373 0.7227215 4.4100237 -2.9153094 0.1178325 12.285715 3.394573 9.112 -8.17439 -3.402782 -1.9477706 4.4166985 -0.63008624 -5.62601 0.30948037 10.148027 -1.6426873 4.5009575 -1.5775458 5.574715 4.3851194 -11.638788 -0.69612604 3.2908075 -2.1514332 5.3733172 -1.47386 3.2011073 13.077611 -8.912271 -2.7069519 -3.234995 -1.6646166 12.713743 -2.573261 -1.5414644 -0.23279685 12.140388 5.9921207 11.634758 0.3433337 -20.91346 0.17779703 8.424016 -14.030736 19.756742 8.854764 -1.4184892 12.864912 5.868611 3.2962415 -13.882632 12.480612 22.32339 2.2286043 10.969889 -0.23780628 15.660143 14.645368 0.3921035 -2.5899167 1.2033938 8.803814 18.669037 -9.453788 -3.4933846 18.630098 -15.341363 3.1966896 11.869972 3.2160335 -20.898916 0.20631538 -2.8573797 4.6517515 15.532826 13.058449 13.543202 -7.4404416 -7.446469 1.1214287 -18.904465 -2.4826932 4.92564 -10.362357 23.591452 5.592541 -8.522913 -3.150708 6.065959 6.178087 10.645506 -6.074969 -0.5254029 -3.9798563 13.134155 4.1231112 5.794646 3.3624816 -3.8991728 0.32281458 -3.3219552 -3.2419193 9.252388 -3.1105244 1.6433202 -3.8462727 -0.2908847 -5.866575 11.110831 6.531267 2.959585 -2.1975293 -4.0030303 5.6867714 1.5220487 -5.772357 -5.427589 -0.98516977 -3.6262238 -7.1791377 8.599486 11.159208 5.3119826 5.4578 0.23870397 -4.141735 7.229716 11.230333 4.1735487 2.3297293 -2.136065 5.275985 -1.3386264 7.7916493 0.108405486 6.3124847 7.4460793 -2.7452781 -4.9020023 -11.896605 -4.3643255 3.531094 -7.4317994 -9.489355 -5.2378707 -2.9926949 4.1392365 -4.1606846 -1.0228693 7.2485485 0.06479107 -0.57489556 -3.1770647 -0.8171875 10.878963 -2.4217176 -3.5968883 -4.6259527 1.5290608 -4.5923724 -3.539708 -3.0078297 8.596709 -2.2936275 0.76674926 -5.1518836 -0.5952245 -2.5758343 6.44076 5.1286707 3.5835452 0.5488729 0.9785258 8.21596 -1.9704734 -15.591109 -5.0226364 -0.50160086 -4.4019 -3.2289298 -3.033922 0.29993755 2.9090352 -3.9900057 3.9990618 0.98081243 2.19387 -1.4371805 1.772923 4.8588653 6.411039 -6.0664062 15.527948 6.3603487 1.3605248 -10.335073 0.8359589 2.6097288 4.7595487 -8.050208 -6.692685 0.5056214 6.1863174 -10.731232 -0.21036477 -7.165802 4.8707247 -3.8071847 4.164707 -4.2572007 9.598143 -5.8909917 2.749283 -7.105234 -6.0338225 2.6581573 2.557227 5.805696	Ethyl-ITP is an organic triphosphate formed by condensation between the gamma-phospho group of inosine 5'-triphosphate and ethanol. It derives from an ethanol and an ITP.
70697723	8.471452 8.4386215 -1.1697141 -8.061811 -9.700739 -9.528098 -5.502591 0.32290524 1.8425295 12.7148905 12.134602 -13.013932 -1.9462388 11.140678 1.8842247 -0.80014694 19.082047 -3.8873358 -14.937207 8.180483 -8.853519 -17.360188 -12.1622925 -4.2639327 -14.76904 1.1585197 1.5738631 25.109749 -2.4845119 -11.175603 3.602531 0.6750983 -5.468341 10.126981 17.570112 -0.08066903 -3.407227 11.514729 -5.7448444 4.380438 -10.36766 7.410924 18.080467 -5.7930326 -7.199071 -4.2963824 1.0388038 0.4849447 -4.1858926 10.373306 12.666759 -7.1986947 5.7371364 1.8190587 6.725028 11.548847 -1.1310728 12.149247 -2.463963 -1.6506915 8.550787 -13.935611 -2.0792181 23.843798 -8.190854 0.6721004 7.4040365 4.1996155 8.902892 -2.7853637 -8.129686 5.8654146 -14.901256 -1.1627309 3.8492627 -7.703627 -6.6018405 16.19715 5.1047616 9.95579 -10.057095 -2.4701326 -3.9479446 14.329883 5.7218456 -12.750145 3.5353863 -3.4251928 21.108698 -4.7308564 6.378321 -1.0250287 -5.6719513 7.8305435 -3.7583332 8.263962 0.5771084 2.4703376 -7.7088966 -4.9233093 5.2066994 -14.617091 -12.393558 -0.2586481 2.9040213 6.6427917 -13.191398 -15.092185 -8.725955 16.484745 -10.775208 3.820327 0.7484313 0.45511532 8.639257 -9.019609 1.0651792 1.884753 8.912803 14.393898 4.134023 6.096878 -5.900724 -5.148764 11.795467 -20.166168 20.063753 9.433624 -4.678741 11.039425 8.39947 1.697422 -18.711866 8.980823 15.604372 6.0182614 3.9671266 6.5841236 22.72576 9.037347 -12.0044365 -0.110488415 -0.950699 8.291941 6.4979057 -18.72449 -9.494351 9.332293 -8.20691 0.7941842 -8.963843 -2.1539297 -12.709737 5.774429 10.247796 -1.6942375 10.593536 11.530092 16.955175 -6.4777293 -14.018554 4.27536 -8.104727 -10.433731 -19.524355 -3.8378685 19.626966 7.5866504 -12.842634 -2.1013956 1.7542366 11.842802 1.3986037 5.7327027 -6.880842 -6.402914 5.229556 15.884849 -8.7719555 -3.8757439 -1.4017751 5.332405 -14.13386 1.0709783 10.966456 1.8207674 -11.051687 3.274223 5.962204 6.75307 14.546287 13.693508 8.174639 -10.728037 6.3754406 -0.9797102 14.618572 0.9574568 4.262369 5.9638224 -1.7696507 3.8060565 7.93288 14.972287 3.9217753 4.282563 11.977334 1.9434565 6.123383 12.646681 -0.25761545 -3.924039 -8.48538 -12.18798 5.172393 3.237432 -2.6753395 -7.849969 7.808998 5.827256 6.2051225 -0.02364676 -11.4026785 3.868405 -7.2209415 -8.720344 -8.162121 7.8396115 -2.659051 13.721436 1.1623479 2.933012 2.0242553 -8.495017 5.4040265 7.8577476 8.355575 -0.92890406 -7.309321 -13.681574 -7.121216 3.8407383 -5.1414895 2.180298 -8.5810175 -5.735914 -3.7700849 8.081073 -8.599166 -7.589804 6.01013 3.1163602 -5.433198 1.2787535 -0.7098359 10.997567 8.613203 -8.089942 4.5261374 2.6385505 -8.684835 -0.9492099 -6.2313457 -3.9841797 -5.2283106 -4.2700725 2.2936819 -1.374136 8.723741 -7.0703387 -2.7029881 -4.4380417 -2.1928284 15.380574 13.31795 -2.0450642 -6.768259 -1.8292363 -4.500228 -10.742822 -19.651808 -3.8774285 -0.88472205 1.8213701 0.49781257 -7.683472 -13.384276 -3.7936053 14.171748 5.1911473 12.767442 -2.8754258 20.579025 1.1013819 -7.191622 -21.814774 1.3739951 -5.2653613 5.176299 11.290341	Betulin di(3-carboxybutanoate) is a pentacyclic triterpenoid that is betulin acylated at positions O-3 and O-28 by 3-carboxybutanoyl groups. It is isolated from Syzygium claviflorum. It has a role as a metabolite. It derives from a betulin.
1628057	-1.338725 8.5142765 -7.732914 -2.5374637 -2.4769788 -5.1695824 -8.331854 5.123773 -4.774866 4.9390807 9.588613 -11.623462 4.5986753 14.659488 5.600551 -4.0080743 6.0131187 2.1737878 -14.073233 4.672103 -4.6942925 -3.411789 0.98731476 -6.9901476 -0.41637376 -2.1261933 0.5581 9.492411 -3.863456 -10.745052 -0.2656336 -0.4596222 1.5747409 8.249871 4.9306917 7.0534987 1.6635454 2.9739833 -0.6363541 -1.389847 0.465445 2.316856 3.7807717 -8.096762 -2.1751666 -0.5310594 8.372378 -4.9983077 1.118064 0.6901215 9.764726 -2.104783 4.150195 4.752741 -3.9482043 -1.6269383 -4.810879 -7.4206634 -2.9004188 -1.1409056 -1.8518816 2.2612383 -2.8742065 2.9987023 -4.1086764 3.127477 0.9658019 2.5621228 -1.6248145 -0.9435789 3.9604847 -0.21708798 -3.3084857 -1.2411901 -2.425671 -4.403309 -5.149375 9.301365 13.1696615 11.357999 3.8940742 -4.0464077 2.6476982 4.2871957 -0.5758064 -0.03142652 0.1575512 -1.9073751 9.823116 -7.526245 -2.4530318 -4.253583 0.88485384 -0.3489414 -1.5120064 3.323783 1.5452684 -0.007769376 -6.0711684 0.97947085 -5.1394167 -8.850556 -7.043644 1.2868743 3.9605672 2.9808488 1.4788243 -6.75584 0.48029417 2.8645978 -6.30544 -2.8964045 -7.5650787 -8.030752 6.064296 -1.5421345 2.2897997 2.7212915 0.62173724 9.376431 4.902464 -4.112275 -4.1239014 -2.820011 9.98197 -11.529789 10.77573 6.284245 1.5505266 5.8343 8.80007 -2.2698615 -11.774236 0.35774255 10.581249 2.8491542 1.6155638 -3.7258945 2.8132293 10.082333 -3.795573 -0.3379707 -1.8210635 2.790417 11.5230465 -5.681637 -3.7052193 4.2137504 -6.068519 -1.6694856 7.9899154 -7.8337297 -18.467512 3.6942244 -0.87250805 -6.2629595 2.3175633 -0.29760912 2.4084525 -9.290596 -0.09955187 1.6338091 -9.3760605 -0.90115654 8.711929 -4.0420237 11.112891 8.927401 -3.6403143 -3.2954197 -0.16337591 1.695198 7.999217 0.7738553 3.1160169 -4.2129917 5.21274 2.1650634 -4.5049734 5.912416 7.1503253 0.2046794 -8.201732 -4.8060546 2.6436248 -3.368235 -10.648847 7.2336135 -2.3158145 -1.3561819 9.657767 1.2874222 2.2685184 -0.8657011 -2.2324986 -1.8214282 4.9636407 -3.576927 -0.4384219 2.099009 4.0210037 -10.346964 -0.043076634 1.3153948 0.175131 3.5950828 2.6197152 -9.437522 7.9071465 1.764842 0.09808226 11.605295 7.732282 3.2064083 7.994802 0.090771765 1.1077179 3.9022293 -3.0065274 -3.951379 1.9146767 -11.599749 -10.05135 -3.424157 -8.632702 -1.2682331 7.493742 -6.4558516 2.0442808 -6.5614405 4.8098717 13.289422 5.5196433 -4.344159 -2.7097015 -0.90650046 -4.4782243 -0.8500463 2.002291 -4.602551 -1.5232024 -8.783955 -5.7046623 0.3181508 -4.6956644 -1.143833 5.507644 2.5164847 -6.7401743 2.9683897 6.1537585 7.6997986 5.0616097 0.39296642 -5.282036 -0.6852431 6.1508393 -2.9980628 -0.9967861 -9.876038 1.7152895 -4.6858735 -10.057489 4.5660915 -11.286023 2.5584693 1.4283628 0.7674863 0.74214685 7.8972545 2.1384752 -5.001137 -0.19854099 10.477946 7.928679 -5.6932726 4.5138407 9.867024 2.677004 -5.4496093 -14.335774 -5.90468 -5.9802327 10.076709 5.0019855 -3.2423747 3.6409516 -0.28840232 7.0127926 4.054084 -0.74075973 1.1649009 9.462982 -3.4685397 3.0871196 -6.731946 4.445105 3.2780266 1.0795763 3.9209695	DMP-PYT is a member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a 3,5-dimethylphenyl group while the carbon at position 5 is substituted by a (2E)-(3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has a role as an osteogenesis regulator. It is a member of barbiturates and a substituted aniline.
91828239	-5.5824604 11.302859 6.876 -1.4684162 0.9938554 -33.524597 4.14857 -0.7764474 20.022263 8.051879 -0.29984233 -8.55834 -15.70232 9.421261 8.474851 -5.1053867 8.930358 -15.493694 -39.28566 18.95876 -9.641369 -25.689028 -19.353603 -8.825173 -14.230656 3.3553839 5.299989 10.438486 2.443062 -10.458373 4.3680916 -3.6979032 5.274327 15.001356 27.740099 0.7521337 -9.148841 17.307114 4.809037 0.60906565 -18.022678 7.2710185 -3.038358 1.9864674 -5.4703403 0.18139541 -1.5751383 12.802234 -2.2049975 35.624523 12.421993 -5.3747582 17.453064 3.522725 25.89167 -0.2509977 -6.4407077 17.051897 -6.27687 -4.5341997 8.045539 -12.289747 2.5985205 8.941622 -11.062257 0.41410387 8.243873 6.639098 -1.4093616 -12.36365 1.6339557 8.024542 -18.180874 6.772206 -0.50451994 -11.498263 -29.15113 18.289904 -0.9905402 3.7315986 -16.33878 -12.551799 -9.903565 5.168335 9.926214 -4.307495 15.43653 4.7982035 14.097845 -5.2771587 -2.1499417 0.13006659 -0.6393987 7.1121235 -3.4178407 -8.127688 14.911155 5.002613 -0.39479405 -6.181138 16.644958 -1.1919348 -23.697798 -1.2209201 14.852802 6.4369984 -2.9933157 2.658229 3.1660786 9.153074 -12.9439535 10.378623 6.068834 -3.3895628 24.51405 -16.5007 -7.1835456 9.561254 17.036816 14.318566 15.52021 5.8688073 -19.216436 -6.223797 12.008951 -32.33938 27.827345 14.070245 -20.547464 14.13608 0.34318694 8.332393 -21.964573 28.927496 35.41443 7.169257 8.213333 -6.016853 28.0793 23.212618 -13.955193 -0.5395291 6.484226 8.382827 37.60198 -14.115624 -13.037455 27.97268 -21.658731 3.5279896 14.354607 7.09743 -16.834854 7.286539 0.7927723 8.97216 31.403217 17.389204 34.156876 -7.3198395 -31.80801 1.1826895 -15.699883 -1.4741194 10.22977 -4.844692 46.864582 13.3299885 -19.54226 0.124386325 13.283198 19.024502 14.645462 -3.7327785 -5.6909056 0.36957902 23.494818 22.794674 -5.6963124 -4.099269 -17.709305 3.8477545 -16.553732 0.9227355 1.8388081 -5.9885793 4.705221 -13.563894 6.3648815 -1.2320083 11.806095 8.893985 4.429812 11.249692 1.1192049 12.636515 3.489399 1.9937309 3.8572779 4.213916 1.1003786 -3.1070077 9.168274 22.917881 8.574263 -1.8503275 -3.0833635 1.1733558 -0.5667803 13.520245 3.4052482 -4.3624916 -12.322719 -6.4773374 -8.497205 14.45483 -4.5216484 0.054447755 8.693611 -9.870747 -3.6623044 -0.3566899 -2.1811616 16.729517 -7.3579354 -15.829239 -16.130915 6.184942 6.84068 9.225091 -0.3825369 4.2336564 3.7068605 2.3789651 -3.7902424 2.6783547 17.545013 -1.6810175 -23.81697 -10.445312 -4.9160004 -1.5343351 -0.5519298 -4.9801383 13.908827 4.046482 2.8941495 -11.730458 -5.084563 -3.0555186 6.262227 5.832342 -10.82342 9.414154 10.556961 13.557178 0.47016102 -24.60751 -10.691963 6.051754 -11.385061 -11.841109 4.2964373 -2.4810393 3.3238938 -6.974317 11.876936 10.357904 17.883583 -4.3579626 1.9824741 1.0311774 2.6315718 2.345749 25.799122 23.696531 -3.1157014 -11.488999 12.714475 11.489838 -0.07719922 -4.022861 4.489127 0.6425849 17.108912 -15.597914 -9.610059 -5.9867187 20.759493 5.8509398 10.004804 -10.626757 29.53735 -2.9179144 7.5168347 -26.384369 -4.419102 -5.923505 14.763871 6.8863115	Alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-GalpNAc is an amino tetrasaccharide consisting of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-galactosamine residues connected in sequence by (1->3) linkages. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
122198269	-1.4587741 5.021934 -4.2779937 -4.525903 -5.199813 -8.936124 -6.864755 1.4556568 0.1346392 3.6167223 3.9538403 -9.583907 1.4922994 7.7411547 2.146915 -3.7287803 2.525845 -1.3765057 -12.433266 4.1123075 -4.8162475 -10.659634 -3.4915671 -4.3596225 -4.5433745 -2.190502 -0.16970053 10.423616 -3.371057 -7.8630924 0.044995025 -5.9706316 -2.0954368 6.4514303 5.6958222 5.8695054 -1.44452 3.9013338 -0.6114994 3.771892 -0.18414824 1.882483 2.748263 -6.243827 -4.194025 -5.0227747 -0.010889322 -0.33323976 -0.35032672 6.0874715 8.787213 -1.348285 2.8172963 4.8024144 0.9355263 -0.05379194 -1.0981762 -2.1370885 -1.2276226 -2.2732918 0.100573584 -7.3985023 -1.9440114 7.4687634 -2.9193 2.985426 6.426753 6.887904 -0.3636351 2.23682 -0.25940493 2.5775802 -7.3152466 -0.9567034 -1.8057344 -2.8177526 -6.3241205 8.878519 4.461835 9.230133 -2.4808714 -0.7022365 1.1151686 6.9758325 1.9691771 -5.090709 1.5821984 -1.5454532 12.321193 -3.6736147 -1.7374896 -0.26075208 0.06747605 0.13377954 -2.718508 5.332968 2.4969087 2.8196206 -5.2695007 -1.1939048 -1.1028744 -5.996139 -7.6117716 -2.9450665 3.3969793 0.097627535 -0.45046097 -4.121405 -3.3593047 3.0550013 -3.8195748 -3.0545466 -6.391218 -2.2492023 4.122302 0.652173 0.67317176 1.7754284 4.366681 6.4165425 3.6401012 -1.1760752 -4.987833 -1.0605623 4.1028166 -8.010578 10.455974 6.110189 -1.1422324 1.3549902 9.331689 1.5914268 -7.42846 2.8969624 8.997367 2.6624835 0.38642216 1.285189 8.087185 6.649004 -2.5109797 -0.6130241 -6.2077756 2.4536412 7.1329613 -9.175749 -3.427218 1.3269908 -3.6076882 -2.7240145 0.30026308 -3.4107041 -13.288083 4.493114 2.0554633 -3.295206 5.80044 4.225891 3.5138023 -4.3021073 -3.447858 3.8479822 -0.8286202 -5.2952995 1.9305646 -3.3638713 9.962347 4.5300527 -8.938205 -3.269455 0.11961547 6.9782624 2.7271879 1.6251491 -2.5265474 -4.312597 6.3197823 6.506882 -4.3359814 -4.25556 2.52018 0.36148027 -9.476267 -2.624884 2.8440645 -0.15424813 -11.049651 6.9609275 2.7819612 4.6727815 5.043907 5.2083464 0.5966031 -2.476158 0.12747212 -3.5833035 8.151272 0.083770305 0.45250922 0.7726177 -3.7366316 -5.36359 -0.18262832 7.7907553 -1.5795174 1.3707359 6.563781 -3.921934 6.9155374 4.103985 0.6161428 2.5738351 1.3439451 -3.2273831 2.479673 0.8707307 -3.9294174 0.11910038 2.24829 -0.8730893 -0.12180587 -2.8409748 -4.416286 2.6013017 -8.792985 -1.3159186 0.9291031 2.4242642 -0.87974757 0.45871615 3.760365 6.778565 1.6344099 -6.8718114 4.7253876 0.7699496 2.421753 -2.0023046 -2.4488547 -5.2963085 -4.4818783 1.1946673 -2.4640486 0.7685909 -0.0022113472 -5.3952274 0.6543633 -0.80577093 -6.252569 -4.2646127 5.0775566 1.7237773 -2.6049345 0.0012037754 -2.0445247 -0.22349116 3.1096148 0.23400772 2.953992 -0.8525098 -0.98265576 -4.245148 -3.9004447 1.3954166 -0.9068897 0.8056559 2.453882 1.6749045 0.9909211 -0.91498107 3.3947015 -3.9848347 -0.7162641 7.6974564 5.4060125 -1.6034713 2.2733402 6.2370954 1.8256531 -3.923303 -9.944985 0.1434743 0.5642624 7.4924903 5.206727 -1.1413031 -2.6453216 1.6232101 3.5475905 1.1206495 4.7756147 3.3623981 7.7673097 -2.220541 -2.6872222 -9.358484 4.2953143 -1.3850776 -0.36431533 7.354404	Azanigerone A is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-3-carboxylic acid. It has a role as an Aspergillus metabolite. It is an azaphilone, a 2-benzopyran, a carboxylic ester, a beta-diketone, a cyclic ketone, a dioxo monocarboxylic acid and a polyketide.
11193972	-0.9966606 5.4484653 -2.5930402 -2.625316 0.32880065 -3.4270806 -6.437065 3.6069229 -2.1536484 3.3890598 5.749987 -6.601164 1.9788835 8.707763 3.6883218 -1.9448776 2.253658 0.5610287 -6.96871 2.6763854 -4.279142 -1.3947654 -0.72196424 -4.103238 -2.0782943 -0.37764683 -1.2349172 5.839062 -2.3602881 -3.5080886 0.42106473 0.70575124 2.9528077 2.688235 1.2675698 3.9487607 3.5088265 1.6370975 0.75582254 -0.38011053 -0.8844066 1.0056602 0.38812387 -3.3715262 -1.3557234 -2.1522648 6.7898593 -4.251171 0.5429848 2.3143032 4.6496215 -0.9979539 3.5758507 3.2305503 0.008594856 -0.23609978 -2.9377196 -3.2408936 -2.9122036 0.70362484 -0.67464775 -0.79288757 -0.84234315 1.2363253 -2.4322166 0.3195272 -0.7395724 1.2244372 -0.75856024 0.82360035 1.0006135 1.4435562 -2.503269 -0.9570599 -2.2354362 0.865939 -4.995472 4.5744667 5.7493634 5.9352684 2.569673 -2.0150993 3.133801 0.026403695 -2.2099352 0.47536418 0.045555204 -2.469867 4.1839705 -3.5399597 -4.281993 -5.016441 0.68214726 -0.57900476 0.31113714 0.19570662 0.52311957 0.99369454 -3.714351 0.0074668042 -2.3100011 -5.041376 -3.9294565 -2.313959 1.9967628 0.17079687 0.30001894 -3.2962039 2.0025454 0.66334856 -2.8230038 -2.1139627 -4.027547 -3.6132612 3.6902497 -2.6730964 2.9574196 1.7386589 2.0125272 4.508095 3.3661888 -2.0280778 -3.7141197 -1.3219984 6.707264 -5.29937 7.054806 2.6771052 -0.083314165 0.47085693 3.2589116 0.2741213 -5.2716603 -0.85119104 5.2823806 2.5948732 -1.0638545 -4.640881 2.3022673 5.4297705 -1.5497004 -0.20284386 -1.7059139 3.4673092 4.8859134 -5.931561 -1.7794375 0.8823286 -6.847704 0.7278803 6.568121 -3.2553337 -10.578992 0.8269079 -0.44827136 -1.7546148 1.4543986 0.69610965 1.9373411 -6.1511235 -0.017973527 0.7285237 -3.4549396 -1.3080322 4.686874 -1.5394572 5.457824 2.0893822 0.49902678 -2.108899 -0.84917605 -2.2805712 5.1711173 -1.3703694 1.7316455 -3.029125 1.2817135 -1.0014037 -0.9127775 1.0079588 4.3549805 -0.6380212 -2.5271704 -3.0107627 3.65848 -1.5359697 -5.384926 2.0252259 -1.776168 -0.7954342 8.002275 -1.2897369 -1.0814197 -1.4111446 -2.4247022 -1.9036607 -0.16680615 -2.351068 -0.056445397 -1.2643274 2.191942 -5.6512604 1.3302749 2.5000129 -0.8858034 3.6950111 -0.83940816 -1.9948018 6.8783994 2.5315661 -0.1434427 6.463063 4.071938 3.0436664 3.0201888 1.966823 0.28593612 2.1192205 -1.4431707 -2.5035474 1.6778436 -8.936385 -6.069081 -2.2749803 -3.9754055 1.2884506 5.9656363 -4.334855 2.0104074 -3.6848667 -0.6537363 7.1804924 3.2489343 -4.2739625 -0.32677838 1.0317552 -1.0614258 -0.0995714 2.3093488 0.025216326 0.11660732 -4.952234 -3.1572506 -0.026385993 0.4937838 -1.1482514 3.020464 1.5135933 -3.6137323 0.20511791 1.8806763 3.7858539 4.1916323 -1.3460906 -2.7784436 0.44462964 3.4882715 -2.9882143 -0.31706467 -5.3851233 -0.4055873 -2.5785663 -5.1187615 3.2676997 -6.4487014 1.322963 -1.5045074 0.44702274 0.108950436 4.1361027 0.47806522 -0.8026235 2.6496782 5.4990697 7.0042715 -4.3272667 4.2005157 4.5144434 0.053688772 -0.1800935 -5.4219465 -4.3366117 -2.4357486 5.196727 3.1127307 -2.989011 2.5176613 -1.3341749 2.6416636 -1.507969 0.8371098 1.9154049 3.262975 -2.6161783 1.415363 -2.3139153 0.65055573 2.2000222 -0.5389338 1.6093347	4'-methyl-2,2'-bipyridine-4-carboxaldehyde is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and formyl groups. It is a member of bipyridines and an arenecarbaldehyde.
7439	2.5560024 2.7333856 -2.9897168 -1.7523813 -2.9674907 -1.0469272 -3.768731 0.8575467 0.6216327 4.699969 0.77163327 -0.88233274 1.0718458 6.4962106 0.74886775 -0.34548548 4.611434 -1.5926371 -2.5170887 2.1635497 -1.5658288 -4.3575163 -5.169239 -1.7390835 -2.2956312 -0.73573023 1.2718797 5.860038 -0.25887054 -2.0970364 -0.061742987 0.30245727 -0.14312357 1.8848692 3.3467839 0.2820748 -0.06688213 2.2090187 -2.436967 -0.4198995 -0.22345135 1.8539038 5.446448 -0.25611466 0.59040457 -2.424391 1.3691505 -2.2888634 -0.69719225 1.938369 3.634009 -2.8090863 2.6073303 0.8293845 1.2589843 2.0389159 -0.06989309 0.5496856 -0.33795032 0.45707762 2.0183184 -0.5508543 -2.515472 3.383914 -1.5948834 0.6586777 0.18208742 1.5836878 0.5886049 0.29061997 1.3451256 2.9646158 -2.069032 -1.575603 0.90295655 -2.2305024 -3.382548 2.4914892 3.2912755 2.5565948 -2.4145088 -1.0586494 1.0614321 2.9228237 1.1635565 -2.130616 1.0665807 -2.6310081 5.039907 -2.3627393 -1.1842219 0.9137528 -0.1074025 2.2986293 -1.9855266 1.1500216 0.432741 -0.33078608 -1.7234819 -0.492213 0.74964213 -5.116567 -4.3368964 -0.87039226 1.9966006 0.79591703 -2.9658527 -3.0189426 -0.12991527 1.6215175 -2.0809815 -0.46129882 -0.81725764 0.30145967 1.6521426 -2.7273216 0.9732051 -0.47442204 2.3553147 3.1496727 1.4080957 0.17689767 0.10307337 -1.32227 2.5505564 -4.952832 3.8952923 0.49478924 -1.2217083 3.1752727 2.9239259 0.9284745 -5.333135 1.5928937 5.4145317 1.2043011 1.0318905 1.8258284 3.7260776 5.0270033 -2.4197016 -0.9086388 -1.1870877 3.006919 1.4825889 -4.3777595 -1.1542602 1.0041943 -3.9473343 1.0722408 -1.2809085 -1.4787887 -4.4403405 1.8036444 2.206047 -2.477227 1.9964924 2.5816247 1.2005916 -2.1683724 -2.6601768 1.6287156 -2.2186916 -2.6193185 -2.2612529 -0.82164717 1.1376401 1.979559 -2.2921762 -1.1283863 -0.92261463 0.8566208 1.0551454 0.8349061 -0.47731164 -1.6149123 0.9435353 3.5451555 0.36044186 1.7019598 1.7980235 1.8019912 -2.2165205 -1.4432247 1.8512231 -1.7740804 -4.3646803 1.1267352 0.24934077 0.62424785 2.4629357 2.5558918 1.4918984 -0.7965148 -1.0324577 -0.13140017 2.5036829 -0.37828806 0.91698647 1.6302696 0.297822 -3.4609208 2.091284 3.2183914 -0.28484204 1.2798893 1.0770499 -1.4863281 1.7760128 2.287948 0.8657741 1.9400525 -1.1895125 -1.2209082 1.014357 0.9413328 -0.07822389 -1.1043229 0.06360376 -0.92781794 1.2877564 0.22221291 -1.5978941 0.79542816 -2.0957823 -1.786219 0.4167198 0.57240784 -0.34035945 0.2005284 -0.043237194 0.88575184 3.169705 -3.3904223 1.60731 1.7329925 -0.11690732 -0.4288444 0.60066044 -3.3668346 -0.86297 -0.82870126 -1.6721635 -0.8885821 -1.9399596 -0.8169177 0.978156 1.4878495 -0.4185713 -2.236466 0.5601663 2.633528 0.12538657 0.28827074 0.16879137 0.9986651 3.0609984 -2.4486833 1.3239732 -0.2964915 -2.4901516 -0.6857091 -3.1826699 -1.4495134 -4.7685637 -0.23128541 1.177828 -0.017211616 0.524859 0.13386759 -1.0665679 0.15931532 -0.5752585 3.8320484 0.4839995 -3.9378912 0.49741006 1.7341639 0.06019169 -1.773622 -6.766542 -1.0190439 -1.9691753 1.280002 0.45570093 -4.619226 -2.7481973 0.20957403 3.2319946 1.9206587 0.7766885 0.25034603 4.671853 1.0946141 -2.0277638 -5.1004553 1.8794248 -0.53155905 -0.11724719 3.226124	Carvone is a p-menthane monoterpenoid that consists of cyclohex-2-enone having methyl and isopropenyl substituents at positions 2 and 5, respectively. It has a role as an allergen. It is a member of carvones and a botanical anti-fungal agent.
11598012	5.274567 5.8951406 -3.0739796 -3.4324932 -7.623113 -2.778101 -4.2386265 -0.34121555 3.2373898 9.202978 9.884594 -11.056249 -3.5837908 15.106522 2.0386915 -3.154211 14.028855 -2.51039 -12.465981 3.1555402 -5.416684 -14.972624 -9.759562 0.6265379 -8.9457 4.4907894 -0.404425 19.430275 -2.139522 -9.613908 1.8750271 0.3991705 -2.5618906 7.052221 13.096638 1.1252707 -3.8180754 5.213643 -8.260891 -0.87019604 -4.1401453 2.8111155 14.329492 -8.463596 -5.870834 -3.501239 1.1081686 0.012479819 -0.8529047 5.0249443 5.427161 -5.4361906 5.448086 2.7554088 0.30433613 10.893909 -0.39756837 6.7229714 -1.140751 -1.6594228 8.0625925 -8.193711 -4.130083 13.249956 -3.5140731 -4.1479826 6.053124 7.9823575 1.5273085 -4.073767 -6.263204 0.88306594 -9.751074 -3.4756253 7.5831037 -5.270795 0.41312873 14.546609 6.194899 7.052054 -2.5275161 -2.1783528 -2.0996804 9.802623 3.35486 -4.8701367 3.4962537 -6.220743 16.472935 -7.3466883 4.9306607 -2.1647909 -3.783046 -0.57168293 -2.2435536 9.1413765 -0.625859 6.4483347 -6.618144 -1.8138826 0.67335725 -14.227542 -8.743014 1.1810293 5.8354588 7.6679845 -6.823462 -9.434507 -4.0333967 10.606474 -10.3539295 4.9939165 -0.04765216 -3.9975474 9.33982 -5.0243545 -0.72042537 -4.510347 6.1361976 13.641308 5.0857086 4.8581653 -5.413457 -1.9733378 10.8792925 -15.44911 12.71297 4.3793087 -3.4457984 11.898973 5.40009 -0.26719758 -11.398663 2.1411433 13.755998 4.6989093 5.2593265 6.925169 13.622694 11.504802 -9.400683 -0.8626556 -0.47885078 7.871251 1.5284145 -9.786318 -10.902426 5.1207867 -5.180431 -2.9364157 -6.1004896 -5.1731806 -12.947145 4.2533937 4.198733 -4.300937 6.0442944 6.098918 9.016432 -6.4501233 -4.049783 4.225704 -7.5894446 -7.8061934 -11.275104 0.8394103 10.698341 3.7016723 -7.6204243 -4.125448 1.2475129 8.913981 -0.48066413 1.2692109 -5.954586 -5.68622 -0.76450324 10.016166 -4.021793 0.4389973 -3.9050612 5.150754 -10.415275 -1.2809882 6.650804 1.7256261 -7.4333086 6.416903 3.862284 3.6345117 7.749065 8.623771 5.3245916 -7.037511 4.8873405 0.6134468 11.265236 0.011558048 2.2084885 3.1927388 2.1554914 -0.10541641 7.0851393 12.738823 3.3846836 4.869321 7.7572465 -3.0131798 3.9400375 4.8057823 0.4077009 -0.28316265 -5.9449677 -10.130548 4.2274685 0.19080015 1.4824705 -2.6006289 1.2787079 3.9197102 5.676402 -7.869718 -6.9368973 1.4823674 -4.0304103 -9.674698 -1.5504296 2.2648597 0.77038956 6.0553827 0.6011677 1.4389727 4.4128914 -5.9636045 2.3393185 1.343683 6.430787 -1.4292955 -2.618009 -13.929799 -5.954919 -0.37389845 -9.161771 2.5837562 -6.4766564 -2.0270052 0.40317747 6.7857256 -3.7520664 -6.4800496 4.038165 2.6142135 -4.246729 1.253816 -1.091717 8.177983 7.7976303 -3.6529157 1.647688 -0.32524827 -8.850373 -0.600601 -6.8605657 4.368599 -4.448035 -4.289877 3.221891 -1.2385811 5.6889577 -4.4988246 2.0515084 -3.3221824 -3.4934065 13.885457 8.919037 0.67939687 -0.4193376 4.121985 -2.9259288 -8.358039 -15.945511 -3.8052824 -2.3055103 2.4943547 3.7031245 -7.6091166 -14.184817 1.4081013 15.5896435 6.532795 6.771487 -1.091621 17.815609 3.169771 -6.7409806 -17.10312 3.3319843 -3.150244 2.5340881 9.007142	Ganoderone C is a tetracyclic triterpenoid that is 5alpha-lanosta-8-ene with an epoxy group across positions 24 and 25, a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated from the fruiting bodies of Ganoderma pfeifferi, it exhibits antiviral activity against influenza A virus. It has a role as a metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a diketone, a primary alcohol, a tetracyclic triterpenoid and an epoxide. It derives from a hydride of a lanostane.
57339187	-0.06025514 4.716126 -3.0847056 0.6591999 0.02520378 -3.4849136 -3.8978143 0.87391764 -1.159709 2.1280491 2.1595364 -1.7110728 1.1733881 8.464637 4.666548 -0.45724112 3.8313847 0.8411141 -6.630704 5.683239 -4.1287565 -2.6293142 -2.9982278 -2.8505096 -2.392878 1.2134091 -1.5590793 6.697962 -0.6953858 -4.026781 -1.1410776 -0.54043573 2.7614012 2.5767312 4.498069 0.06996389 1.7160549 1.8747127 -1.1684846 -1.5472819 -2.0950532 1.71571 3.104349 -2.1854825 0.18643716 -3.4852386 5.465271 -3.0304563 -0.48573604 2.2773466 4.280964 -2.680503 3.8476393 0.36648947 0.85042477 0.45405596 -3.5926557 -2.5215871 -3.397007 0.19016409 -0.51234686 0.53412503 -2.0952113 3.3254902 -2.3335378 1.2020924 -2.6966937 1.9574001 -0.62700814 -1.107449 -1.388799 4.3887334 -2.5375297 -1.3824549 -0.2161422 -1.419006 -6.54002 4.769533 3.9826643 6.631306 0.790143 0.02941985 1.5715628 3.4694917 -1.8142754 -2.0026655 2.6323996 -5.257586 6.1967697 -3.091316 -1.0948418 -2.6869545 -1.1569769 0.30184257 -0.5760807 1.5743842 -0.61030275 0.309812 -4.574988 -1.97548 -0.581744 -5.206689 -4.734005 -0.7307396 6.1703844 1.0495789 0.5754253 -5.2799997 -1.6651673 3.8142614 -1.3533795 -2.4024162 -0.9580115 -2.0521002 5.697291 -4.4477005 3.973672 0.950946 3.3883226 5.4135623 1.732799 -0.29421112 -3.4990106 0.48525137 6.774054 -7.728308 6.424684 3.1527162 -1.0191704 3.5077808 5.143551 -0.6233382 -7.3637953 2.7784357 7.424307 3.2241526 0.41772047 -3.99711 1.9106922 7.6749573 -3.0192719 1.2080464 1.3656821 3.0188787 6.1839366 -2.4867423 -2.9817624 1.8846976 -5.3647914 2.993586 4.414618 -1.8273838 -9.481902 0.4837535 -1.3108116 -1.5521144 4.506724 -0.10173547 1.3603956 -6.8064966 -2.2565866 1.8178307 -3.1756535 -1.7791458 0.9829546 -4.0395203 7.215503 3.6240385 -2.9726474 -1.5945885 -1.7811091 0.12687902 2.6766775 -0.13707644 1.4867681 -2.184568 0.12364435 2.1425285 -1.7038635 0.95497334 4.9004965 0.21173352 -3.5812178 -2.3352063 3.1392078 -3.2036948 -6.130087 2.0726333 -1.3622892 0.40738118 6.9459476 0.92411506 0.118707046 -0.7226629 -2.0863729 0.38515222 3.1259751 -1.1858358 1.0247113 0.9707564 4.775626 -7.129501 3.7196214 1.9595485 1.4726952 2.071593 -0.27743745 -2.1358047 2.8210573 3.0401382 -0.5163528 5.52268 0.8246815 -1.0783309 4.7628336 2.6208735 -0.81282693 2.3723648 -2.4831939 -2.036163 3.2816508 -7.35225 -2.1469693 -2.6720006 -4.6775684 -2.1791627 0.4429342 -3.5191965 2.9678898 -1.5080795 2.4533393 4.369092 4.1735945 -0.47274655 -1.234256 -0.3628437 -0.7949512 1.4896492 -0.24280046 -1.3717515 -0.22916016 -7.07844 -4.696696 0.66290903 -1.5428592 -2.0657878 3.5249074 0.72334385 -1.9868315 -1.3066999 0.97312266 4.857344 3.0993004 1.3258454 -1.2478656 1.6246297 3.7223604 -6.1637454 -0.0336971 -3.120328 -2.8734722 0.21576907 -6.3371787 0.43444014 -6.8962755 -1.635726 0.21160316 -0.3470494 2.2204216 2.2227771 0.13819557 -1.491582 0.052311867 7.118129 5.9994516 -4.7797284 3.9416988 3.128536 -0.6289297 -3.2046862 -4.792348 -5.8713546 -4.0131736 5.0478673 2.9687507 -6.6401067 -1.4654524 -0.28620204 4.967406 0.90461797 -0.54176754 -0.036150552 6.4899807 -1.6003175 1.3979855 -2.962064 1.372039 -1.0214254 1.1271676 2.8278353	6,8-dimethyl-6,7-didehydroergolin-6-ium is a cationic ergot alkaloid that is the 6,8-dimethyl-6,7-didehydro derivative of ergoline. It is an ergot alkaloid and an organic cation. It derives from a hydride of an ergoline.
53355800	1.8260825 8.236912 -3.5617435 -4.784361 -5.239688 -9.835797 -9.239155 1.1767838 2.242318 9.13635 8.883592 -6.6141 -0.10718697 15.028694 6.3331594 -1.1157284 11.571799 -3.082998 -16.32122 7.801512 -3.5262518 -13.984331 -6.7463903 -2.867447 -6.171531 0.028543323 2.2179613 14.275266 -0.7083019 -10.061048 0.42457807 -2.929236 -0.87208605 6.4641476 11.058694 2.0398166 1.2818967 7.3417673 -5.3817105 -0.61494756 -6.1545067 7.220375 10.889471 -6.678765 -1.4996636 -5.559702 2.9935803 -2.0932994 -1.4595685 8.207717 11.109205 -6.2275953 5.57077 -0.59315276 3.3278599 4.2606893 -6.246618 3.0531983 -3.500682 0.85603076 5.5120645 -2.259694 -4.6567063 10.756007 -5.3681784 0.8852208 2.177344 6.269856 0.5038055 -4.0895033 -1.7596173 4.1459603 -10.10772 -0.45979446 1.1388731 -4.709813 -8.452398 11.454454 7.112865 11.591049 -2.1327124 -2.190495 2.3442981 6.8941417 -0.8910881 -5.3105154 2.948553 -6.7673817 12.594979 -5.446684 -0.18497661 -2.330605 0.130157 2.561633 -2.906492 3.0802207 2.8551803 3.7896786 -9.309793 -3.2813518 2.5795057 -10.981711 -10.197563 0.029260471 8.04276 4.2638245 -1.3448305 -11.0299015 -1.297294 3.8143773 -6.15545 1.0441551 -2.2938607 -5.017431 11.366295 -6.798171 3.1917534 2.9798691 4.6353073 9.242264 4.3580894 -0.2772945 -3.9281135 -2.678119 10.775986 -16.382288 11.489257 4.5448856 -4.3751545 7.655262 6.3579082 1.6982646 -13.309353 4.5561056 14.364538 6.3448195 2.0107172 -2.9413466 8.780326 13.195326 -3.9135728 0.66046816 -3.0571609 2.0904415 10.720745 -11.368448 -6.41022 5.4807253 -9.447276 -0.24862051 3.1431994 -4.7991014 -15.85926 4.3730836 2.5248528 -1.2260066 6.98263 3.953518 6.833141 -9.624075 -6.842886 2.8740723 -4.282444 -3.4089499 -0.44992745 -0.4398873 14.732161 7.2172503 -11.087348 -5.2950225 2.6208425 8.066951 5.070138 2.5365305 -1.8292493 -4.4375496 4.098008 6.8659244 -3.585108 1.9672667 0.67161906 2.727369 -11.694949 -3.7939975 2.403676 -3.8509684 -11.783564 3.8061912 -0.23722494 -0.026379533 9.504708 3.7548354 1.7364826 -2.1765416 2.3911555 -0.24677707 9.160187 -2.2459698 2.012156 4.3897643 2.17506 -6.919257 4.080062 9.760486 2.780457 1.5997481 4.682379 -4.324735 8.447852 6.287025 1.3053071 4.6154065 -1.366279 -5.719389 2.3016727 2.3665786 -0.9338545 1.4491037 0.41221046 -3.499983 3.0272665 -6.4209614 -7.241774 1.121409 -5.965066 -5.7007685 -0.2939124 0.6651126 3.4396095 1.530513 4.8763013 8.975783 5.907278 -4.8829393 -2.0859969 0.17087828 0.62614226 -1.8631243 -5.0159082 -8.86194 -4.5489516 -2.1019437 -5.2517114 1.4406625 -2.5052822 -2.9289722 -0.85550666 2.3466492 -5.1477785 -4.9153256 2.2931623 6.843957 -2.2605882 2.1400158 -0.3209052 4.6679883 5.603349 -5.1684494 1.9976809 -1.2935522 -7.3170214 -2.0178251 -8.826958 -1.7466348 -8.197001 -1.9278991 2.9794548 0.9607433 1.5395907 -0.40085018 2.2533162 -4.916341 -2.0595324 10.206397 6.3322625 -3.7826602 1.4906129 7.433379 1.6221335 -2.8340209 -13.698138 -4.3811107 -3.2865343 7.088433 2.3737388 -6.9124885 -4.0032682 -0.19749358 8.148873 5.5407805 0.7296193 -1.4380758 13.989863 0.84394 -2.4382944 -12.895961 4.7421927 -1.6351454 1.1516927 8.346369	(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-5-cinnamoyloxylathyra-6,12-diene-3,15-diol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a cinnamate ester, a lathyrane diterpenoid and a tertiary alpha-hydroxy ketone.
114977	1.405999 9.197972 -2.4673195 -6.8719134 -6.1074514 -8.959951 -8.855465 1.3008757 3.8488488 7.5098042 8.440869 -4.6237926 0.0348168 12.904878 5.015358 -3.3785074 12.908552 -1.9105506 -18.589102 6.7571335 -1.228444 -17.09571 -7.621499 -1.81028 -5.170314 -2.7371683 0.47931904 12.813116 -1.60352 -11.929326 1.551861 -5.304193 -2.0854154 7.0967627 9.993315 4.351043 -0.032422394 11.4813795 -4.2125387 -0.008363128 -6.627353 7.7628207 10.036126 -10.266541 -1.2977455 -4.9742455 2.2454777 -0.90083456 -2.287856 8.626962 12.852863 -7.437832 6.5660357 1.9051353 3.7108114 5.6499686 -6.04482 2.399181 -5.5463843 0.39129555 6.916165 -4.4712653 -3.6033444 14.401747 -6.0018125 1.9048861 4.235261 6.9899793 -0.61136013 -0.9420154 -4.129027 3.8872461 -11.932218 0.78979635 0.9138794 -1.8691245 -8.468248 11.892296 7.7058005 14.587114 -2.944448 -1.7826074 1.4917188 9.814942 -1.2203193 -7.4618044 5.1115775 -5.18461 15.438567 -4.4465275 -0.8910625 -0.43650833 -2.695789 3.4366376 -3.616958 5.3274016 4.4198756 6.110435 -8.157824 -2.8584957 2.788933 -11.436609 -11.649356 -1.069552 8.0592985 2.6562388 -0.37390965 -13.656979 -3.0105164 5.4884553 -5.9126563 0.95027816 -2.350998 -4.748908 13.694191 -5.8969746 3.3754792 2.0067158 3.4791949 10.180718 3.145513 0.010924565 -5.6259904 -1.618088 10.754036 -16.572237 13.46782 4.5960016 -0.8096073 9.119782 6.6089287 2.596118 -14.448431 7.478519 16.26617 7.647809 0.93415666 -2.0741112 13.497096 15.109795 -4.9562383 -2.030416 -6.2866087 -0.42613456 9.755288 -13.701252 -7.7288084 6.1404214 -9.452083 -0.6856023 3.3137581 -2.532297 -17.697948 4.92297 3.1587002 -0.904909 8.671557 4.10119 7.2465544 -9.490002 -7.550367 2.3034546 -6.206826 -3.9726062 -0.40869117 -0.7545936 18.066576 7.4707837 -15.109628 -4.887817 4.577056 9.189897 6.157823 1.7492884 -3.2714434 -4.819704 5.6350236 9.419084 -4.911267 -0.13427195 -0.1440982 0.9916101 -12.900258 -2.0604668 2.34194 -4.0142694 -14.084015 8.735689 -0.6110717 0.91875273 10.192731 3.8634284 -0.38022256 -2.1403923 3.3505368 -3.5650084 10.28603 -1.1628392 1.3791203 4.591014 -0.60469955 -7.4697146 2.885112 12.4582405 2.1921349 2.7030618 7.8279114 -0.16447067 9.942045 9.544082 0.36439312 3.842418 -1.8843387 -7.5234203 2.6592941 1.6519742 -3.4617138 2.9653034 3.3114252 -0.6055552 1.623924 -6.6562357 -6.733224 1.6487381 -7.0121865 -6.0027037 1.9287158 1.2045286 4.7132344 0.88803566 4.208841 9.166923 2.696453 -5.218219 -0.8104421 2.0773625 0.43694556 -1.7437384 -5.259373 -7.5425463 -3.3819244 0.43780148 -6.474962 2.2310796 -2.6442046 -6.940513 -0.021863535 3.769898 -5.339637 -4.9558425 2.7552423 4.713227 -1.9276878 0.62936574 -1.3694143 3.3567438 3.6691864 -4.9444213 5.163204 -0.43289897 -7.0726624 -2.614969 -7.005955 -1.8388994 -6.690502 -3.184471 1.2373701 1.5215983 2.6560547 -1.6498866 4.953861 -5.107198 -0.97689784 13.703183 8.298934 -4.700118 1.2742577 7.706369 0.05889418 -1.4769213 -14.432678 -7.1199303 -4.2007794 7.832648 4.167683 -7.514223 -3.808547 0.6923128 8.96246 3.8925197 4.9968805 -2.2540658 17.921572 1.1807847 -3.297585 -16.157171 4.4528723 -2.1886299 2.5886414 11.456542	Sapintoxin D is a phorbol ester consisting of phorbol that is acylated at positions 12 and 13 by 2-(methylamino)benzoyl and acetyl groups respectively. It has a role as a metabolite and a fluorescent probe. It is a phorbol ester and a tertiary alpha-hydroxy ketone.
23266161	5.2863936 6.893529 -4.1615434 -2.0325863 -9.91098 -5.969557 -7.5366173 0.01915884 4.962367 11.569878 7.736625 -5.6089387 -0.38172653 16.444906 4.1700463 -2.73585 15.899259 -2.370608 -17.331133 5.9204736 -5.061558 -15.135219 -9.232201 -0.2658618 -10.303019 1.1934636 1.2680622 18.237507 -0.97675097 -8.728306 1.2254984 0.119370826 1.0938058 9.672358 12.423251 2.0730157 0.8591237 5.618402 -5.4132648 -2.2278457 -4.574927 4.6893153 13.935908 -7.3654113 -1.489431 -5.530918 4.1442637 -2.995602 -1.9594301 7.0155005 9.186777 -6.54897 8.796475 0.1369495 3.3422725 10.564502 -1.85832 3.7067516 -1.7154286 -0.47174713 10.891452 -8.463054 -5.377111 13.132892 -4.8538327 -3.561369 5.143955 9.306243 2.309885 -4.1480765 -4.5596323 3.1080465 -8.866724 -0.45076585 6.7035117 -4.1207952 -3.591326 13.063631 6.817608 7.583429 -2.5399766 -2.1848733 3.3341248 9.748791 2.0643625 -8.72744 6.0787582 -5.326043 14.106937 -7.2934313 3.880546 -1.8510427 -1.8516438 1.0563704 -3.719804 7.717453 1.8006469 4.468837 -4.8930073 -3.0601833 0.038855165 -12.742169 -10.887648 -0.05148721 11.036563 5.070086 -4.7030516 -7.418066 -4.3026314 6.9899693 -9.50529 2.4038198 3.1851046 -4.0614395 10.315211 -4.6801367 -1.204501 -2.8224976 5.924663 9.134594 2.6291118 2.2170067 -5.977217 -4.280951 8.212179 -15.484862 12.404276 4.070241 -5.2163615 13.044299 4.1566186 2.6168466 -12.273022 2.8983102 14.735379 3.8069854 7.1513643 5.455315 9.708538 12.289662 -6.1175375 -2.0657163 -1.85464 5.5190206 5.8172092 -8.206442 -8.929886 6.702352 -7.102125 -1.56551 -1.0309242 -4.775607 -14.453978 4.6586676 2.937636 -2.6712124 7.9718404 6.016976 5.0267944 -7.0786457 -5.9346313 3.086659 -8.358163 -5.5675364 -8.652904 -1.2963295 15.4570875 6.647377 -10.202051 -5.075912 0.8187303 7.145061 3.328532 -0.038200594 -2.6054428 -3.6867027 3.1566608 10.413883 -0.54943466 7.1444817 -2.8241212 4.263109 -11.779843 -1.4800644 3.6634297 -0.52267396 -7.305652 4.791681 3.5454824 1.6943545 6.7858787 6.7746663 3.7923782 -4.8848586 4.804535 2.252599 9.825141 -2.545915 3.2913265 5.60434 2.1782174 -3.450364 4.2001123 10.861036 3.4809427 6.279848 4.530251 -5.921628 4.65883 6.0204086 3.0964556 2.3976371 -4.261665 -7.885228 2.9826772 2.1564004 0.6579339 -0.15073848 0.3050815 1.6828201 5.4269114 -11.694086 -4.2891946 1.8209256 -3.322353 -9.902973 -0.86667114 -0.023586709 3.0438964 3.1829455 3.162028 4.3098226 8.225559 -1.9949216 0.8851783 1.3108442 4.100389 1.772859 -2.8845708 -12.142324 -4.748083 -3.350295 -9.735514 2.0710545 -4.724944 -4.004275 -0.20914009 3.3555007 -6.1584606 -8.918033 4.4975276 4.661878 -1.9700724 4.992583 0.656053 7.713673 5.739296 -3.9124537 0.43588498 0.8702744 -7.7641487 1.4632115 -5.2759614 1.9383053 -7.4899306 -5.3320794 2.564588 -4.6529474 3.2814183 0.45677093 0.038339853 -1.8428311 -4.7641244 8.189775 10.084784 -2.9903183 -0.9502462 4.0337844 -1.600857 -5.7158637 -13.853492 -4.596041 -2.534084 6.165014 4.107237 -9.389282 -15.357855 0.49641752 13.308564 6.6194053 1.7973208 -2.9721622 19.65114 -0.78716874 -4.4728065 -15.796614 6.033748 -2.1639714 1.7439132 7.482911	17alpha-hydroxywithanolide D is a withanolide that is the 17alpha-hydroxy derivative of withanolide D. Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 20-hydroxy steroid, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a tertiary alcohol, a withanolide, a 17alpha-hydroxy steroid and an epoxy steroid. It derives from a withanolide D.
16524	1.0090544 4.8754697 -1.0643128 -3.206848 3.1922364 -4.3862276 -8.728462 3.9889178 -8.137731 6.0973125 10.519608 -10.342005 1.1289396 8.717233 6.665188 -5.9472303 2.5777059 0.10184468 -10.230038 4.4097447 -6.6514087 -3.784716 1.3224144 -5.914435 1.2871487 1.7427847 -4.630719 5.196438 -3.1283474 -9.09576 0.13625015 -2.1486351 -1.0275973 5.032401 1.9274186 4.2341156 -0.9880625 7.517217 2.6821382 0.20871796 -2.4308908 -1.3393306 -1.9169462 -6.8831987 1.5897108 0.63916326 8.654767 -5.2654457 0.4537796 6.105499 8.645774 -0.6940291 5.5152183 5.81746 0.2312411 -0.7059798 -2.588043 -5.8650255 -5.6078453 0.2771554 -0.35821274 -5.5884256 -1.0393358 4.057828 2.2169828 2.8537204 1.6793808 -1.0482011 -1.935054 4.1154747 0.8699564 -6.0124393 -3.1160429 2.4681678 -2.86501 -1.7768812 -2.5259097 8.851152 9.404606 3.765688 2.6511977 -1.8538013 0.69846433 2.475062 2.0048413 -0.62416434 2.3154168 -0.27126738 10.486872 -3.0212471 0.64908 -4.303689 -1.3565456 -2.6378088 1.7693076 1.9275666 2.0189874 0.5812163 0.031731784 3.0133543 -3.9629729 -6.129622 -4.443865 0.46419075 -0.5036104 3.333961 3.013412 -4.0199223 2.1412404 3.3763196 -8.649498 0.34156135 -6.774938 -2.6955023 5.6257024 0.050044954 -0.6989124 2.6521993 1.8945578 8.731694 7.7542214 -1.9429665 -3.455112 -2.7237997 10.285158 -9.536 6.9579325 7.999172 -0.5210284 5.0124903 7.316776 -2.3695168 -8.403101 4.1917567 7.643682 5.9867616 -0.44585356 -5.3961577 3.3092515 5.283713 -5.000997 0.017880678 -2.0502222 1.905351 9.95975 -5.8760943 0.109595336 2.161643 -6.5761175 1.2336662 7.610545 -6.7217402 -13.480679 2.9577348 -5.4581537 -1.9238646 3.1429594 1.435463 3.7172697 -6.493547 -1.1759157 -0.41513544 -6.3160563 -2.9066665 12.26382 -0.47193214 8.955056 7.638037 -4.293053 -0.45493072 4.9520473 4.2584496 4.9798627 1.1273792 2.8344586 -2.0296123 9.385895 2.4357245 -8.189386 -0.5894799 4.9012175 2.1816967 -7.947621 -3.0925417 4.0148807 1.0602279 -9.739931 7.425985 -0.4526626 0.8399853 5.4811983 0.98155224 -2.4150085 1.8092461 -4.0230975 -5.054413 2.860365 1.4883159 -1.0021558 0.6888311 1.7849807 -10.684492 0.22002791 2.9677298 -1.2353864 0.285219 0.124750294 -2.0577989 3.5475786 4.437469 -6.122043 9.216781 6.2428017 0.9345418 5.9750905 2.4838398 -1.3209968 3.3998175 -2.3901536 -4.469725 -0.10676901 -8.955699 -8.232398 -3.8425756 -7.912284 1.2610661 8.566913 -5.0700355 5.2188506 -5.648469 4.4808874 10.004418 3.8762236 -5.66094 -0.7326238 2.3659697 -0.74626786 1.7166264 1.5043478 -1.1083218 1.5618433 -5.2715473 -2.508649 1.2612973 -2.3943014 -3.057888 8.567041 -1.1531382 -7.5397964 3.6285152 1.5900086 5.837102 8.424088 -0.172794 -3.2410524 -1.6616452 4.960117 -1.4114176 -1.0050393 -11.525898 3.2206278 -1.9840202 -6.4197426 3.7302928 -3.7566876 1.5176821 -2.0669997 -0.9681749 4.304477 8.255273 3.337815 -4.674791 3.083246 8.651251 11.313522 -4.6317215 2.4551625 6.394614 5.9496527 -2.1269555 -8.321673 -6.341267 -2.2521074 9.786495 6.9451647 0.64874995 6.7119255 -4.4321566 4.9586606 2.342775 2.6273706 3.936316 7.266369 -4.4552298 6.227401 -5.8145456 1.7838898 1.6641968 0.40823942 3.4921205	Pyronin B is an organic chloride salt having 6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium as the cation. Depending on the mode of manufacture, pyronin B also exists in the form of an FeCl3 complex. It has a role as a histological dye. It is an organic chloride salt and an iminium salt. It contains a pyronin B(1+).
71552	1.6999419 2.4456244 0.84880334 -4.647771 1.6168165 -2.705822 -1.8973907 5.0453544 -5.3239613 3.6460476 4.7961283 -6.5593424 1.5285776 -1.9297113 -1.4331496 -3.3680058 -0.7410265 5.0286236 -7.097313 -1.3916461 -3.8127482 -2.3676286 0.35296935 -9.985161 -1.9168999 6.2262774 0.22626108 7.0548043 -4.4215083 -3.870199 0.7751385 -3.827917 -0.6419212 4.524191 5.9701366 5.363195 -3.9905353 11.001727 -1.9531596 5.6494627 -1.2899885 -8.428028 -0.32600695 -1.3759952 -7.531082 0.71519244 -1.5251615 1.9253151 -0.45194635 4.711604 5.2893963 2.826348 5.0286107 3.9290433 2.9667165 -5.962794 0.399557 -1.8303435 0.7177769 -2.1758316 -1.7333252 -8.067915 0.387223 10.009665 5.243033 0.8140127 -1.2517462 -0.8962173 3.0054085 -2.9512959 -0.14907116 -2.3322349 -3.0404325 5.0255346 -1.2644364 0.74697256 0.060316883 4.5072894 1.0728335 0.8941074 -5.5933137 -1.3370281 1.0585954 5.7317753 1.0783179 -0.15737589 2.573606 1.3519114 8.647114 -4.889366 2.330967 6.4113665 5.0994587 -1.4897251 0.47481334 -1.5065845 0.81211203 -0.4238892 4.9575105 5.7672467 4.0842414 4.0276585 -3.7701712 -0.09178346 -7.148438 4.766347 1.8969084 1.5627462 3.523658 6.6232004 -4.2061486 4.814826 -6.81606 -1.6441271 0.46427947 -0.72949 -0.8504636 3.363618 4.766747 7.8621697 9.2682085 3.6347892 -4.682506 -0.7330385 2.8337445 -11.881939 5.1677747 7.66229 0.99581957 4.413409 9.299114 -6.0703845 -2.9742594 2.9530332 4.465441 -2.4067955 4.5340858 2.1792464 9.918248 -0.1788525 -5.4425025 1.2743486 0.34826398 3.9335785 7.778158 -10.903093 -4.238579 8.515484 -6.7192264 0.6455098 2.4196458 -0.40353698 -5.4460053 2.0442655 -4.221423 2.7566473 4.208202 7.247459 11.256883 -0.35017085 -7.432629 2.90286 -4.3555245 -5.7332025 6.435848 1.4601188 3.0730784 7.937451 -3.46278 5.3146663 3.2258127 7.210775 -1.663261 0.7231462 -2.207539 -0.63639754 10.046996 3.0281796 -9.786644 -10.288691 0.88699865 1.2741088 -3.237363 0.85679233 5.7642097 3.3032036 -1.8221602 0.14207363 4.2700744 6.535702 1.3608325 9.993187 -2.4059741 -0.2634042 -0.5457825 1.6893332 0.58606946 5.470069 4.635747 1.8292595 -5.693249 -1.0697734 2.8120139 2.211158 1.3551531 -5.9075456 0.59819293 0.50011444 0.14599419 0.12873799 -3.9680808 -0.1211099 5.153322 -8.226 0.31523407 -2.4203656 -4.8267007 -1.5482353 6.3125653 -3.6042109 -3.3243635 5.1681867 -4.1740904 3.6656003 -13.657284 2.4273806 -4.11116 -0.75104797 -5.5474324 5.8883715 -0.6851207 0.92681956 -4.0643363 -3.0155847 0.41846883 0.3769026 8.379699 -0.5453976 -3.0327268 0.7890196 -1.8391409 -2.796667 3.172632 -1.910069 1.9172562 3.546244 2.0684886 -1.6639006 -3.469619 6.7868767 4.411125 -1.3486269 -0.6393082 2.3952377 1.4367181 -3.0022664 4.767471 -6.1179714 -5.5270553 -3.2059674 1.0249027 -4.2822433 -1.2549347 -4.2472467 3.848924 0.12888739 1.2117168 -5.848523 6.4549036 -1.4283569 -4.6662183 -3.9961097 0.3970031 1.7004942 -0.7322645 8.373952 -2.8668346 -2.801604 6.5483203 -4.030832 -5.2332845 -1.1221689 -3.3006725 -2.012 6.854349 3.3125033 1.4556379 -0.7116375 5.290288 5.749568 5.6945233 1.9777929 4.0620513 0.35847792 2.4637558 -4.4969807 4.6953397 -0.32554698 3.0402799 3.7538605	Heptadecanal is a long-chain fatty aldehyde that is heptadecane carrying an oxo substituent at position 1. It is found in citrus. It has a role as a plant metabolite and a coral metabolite. It is a long-chain fatty aldehyde, a 2,3-saturated fatty aldehyde and a saturated fatty aldehyde.
9964843	-3.054617 1.2925917 -2.3924775 -0.2705548 1.7906177 -4.208377 -3.1127102 1.3428528 -0.4521639 -1.3159865 1.5646477 -2.825041 0.86247826 5.6490417 3.555881 1.4973242 3.3365047 1.195652 -7.92928 3.2276773 -3.584081 -1.8027036 1.2160792 -3.4422777 0.5853051 -1.2232187 -1.9028695 5.171617 -0.49038392 -0.56226254 -1.7750629 -1.3151407 4.277258 1.8723058 1.3493218 2.5817482 0.743902 1.0294491 0.3824493 -0.9114147 -0.17853175 -1.7847426 -1.3317101 -4.056252 0.19653624 -1.5314252 5.0886173 -2.2325108 0.7656512 3.2306826 2.7911327 0.011364192 3.3777845 3.3050976 -0.8466772 -0.11401202 -4.2854238 -3.3856368 -3.2015834 -1.2359304 -2.1286075 1.1727206 -0.04248423 -0.17504217 -1.1051278 0.91021806 -0.7805739 0.8379314 -1.2549216 2.9134974 1.3791655 1.6928755 -0.0060037673 -0.5246142 -1.4581432 -1.5321515 -1.7901824 2.6404457 6.501987 4.877096 1.9623137 -1.279257 -0.30532336 0.27104938 -1.4883354 -1.3161385 1.4030772 -0.9526681 4.2240596 -1.4049431 0.1444496 -2.298894 -0.563393 0.007941335 0.07098459 2.3754764 -1.3554523 0.34351468 -3.858735 0.1689151 0.28554103 -2.2447681 -5.1656885 -2.124805 3.6111507 0.25273126 1.2478615 -2.0155425 0.3307342 0.6930321 -1.4972876 -3.417759 -1.6618632 -0.90640956 4.7163973 -3.0756845 2.661145 -0.045679107 2.3242283 3.8961444 1.8979189 -1.786624 -4.965868 -1.025855 4.195397 -3.3035364 2.747674 2.0423172 -1.1441407 2.883367 2.9526975 -2.113643 -6.2795706 1.7196347 5.968879 3.5804744 -0.21314628 -4.6544414 2.7075875 5.55754 -2.351834 -1.310346 -0.030018456 2.9538789 5.9184775 -3.3374965 -1.0240818 2.0262449 -4.9690857 0.7097293 3.7564204 -1.1233566 -9.452437 0.20622489 -0.51893526 -0.062570035 4.734667 -0.9227558 -2.0364494 -3.3922834 0.5347715 0.91345495 -2.1536834 -2.5789323 3.1753156 -3.8958251 5.407681 1.9658276 -0.98359317 -2.2364128 -2.0053315 0.48120764 4.7443795 -3.8429801 3.1868858 -2.3920143 0.53503734 -1.4095999 -1.8976225 0.93643266 4.823988 -0.712863 -2.2096653 -2.4916778 4.1760526 -2.2870507 -4.7070913 2.6261601 -0.7959084 0.21642525 5.820048 -0.42183876 -0.005316466 -0.09347506 -5.679215 0.5956541 2.7146163 -3.318832 -1.4980204 -1.7955525 2.3350027 -7.492005 3.9488628 0.14600557 -0.0075774044 0.22710001 -0.9720998 -1.3381263 2.9901192 1.7630839 -4.1293926 6.1669965 0.68251187 0.044357657 4.6783953 -0.45703977 -1.4068047 1.3042477 -1.9163256 -1.667587 2.2812862 -5.654395 -1.9281565 -0.7415337 -3.4865901 -0.97360474 2.9428456 -5.1476955 3.4786851 -3.7276032 2.4337692 3.4489353 2.3752663 0.7031584 -1.458797 -0.7776928 -0.17872834 0.4576167 0.10689742 1.0277915 1.5219107 -5.4681897 -2.0666778 1.009801 0.5258332 -1.5118362 2.4183352 1.1774771 -1.5341693 2.4561548 0.9787065 3.4782705 2.131107 -0.108623505 -3.8200393 -0.26305914 2.2167227 -6.2147303 2.8777015 -2.5843883 -0.35841998 -0.84803814 -2.8636563 0.86979884 -5.6920114 -0.3604036 0.005065635 0.99451804 1.0547577 1.7743279 3.1926396 -2.5182266 0.06369751 8.357739 6.545108 -3.0062287 3.704674 3.459255 -1.109972 -2.1420739 -5.063431 -5.691277 -5.540361 2.5469468 1.6547436 -4.085656 1.5514722 -1.018647 3.1152682 -1.453965 0.61043966 1.7447873 4.2856197 -3.2761593 2.3191423 -0.64216405 1.9261581 1.160898 2.179142 0.7856086	5-bromo-4-chloro-3-hydroxyindole is a member of the class of hydroxyindoles that is indoxyl carrying additional chloro and bromo substituents at positions 4 and 5 respectively. It has a role as a chromogenic compound. It is a bromoindole, a member of hydroxyindoles, a chloroindole and a heteroaryl hydroxy compound. It derives from an indoxyl.
24867730	-0.3338034 6.469892 -5.181214 -4.799828 -4.3213506 -9.238773 -9.74903 1.3538421 -0.08946006 4.074808 9.719416 -10.124481 4.140087 13.764298 5.8810344 -3.1267114 6.9626985 0.34509835 -16.361729 4.7695155 -1.8786727 -11.761827 -1.8185785 -4.27233 -2.7437057 -2.574571 0.56148744 12.029245 -3.294319 -7.3290586 -1.2986599 -4.3881245 1.3191886 6.548544 4.314781 7.192205 0.9601351 3.396208 1.0567757 0.7483333 0.15425459 2.3961868 3.256264 -9.106554 -0.009051798 -4.2631006 3.249125 -3.6419103 0.9552506 5.346305 9.719621 -1.5197592 2.846457 4.8617644 -1.5251204 1.5411742 -6.118791 -4.1499076 -1.1478945 -1.3877217 -0.36698133 -3.819064 -4.7388515 3.4534848 -1.7002685 0.7219956 4.838559 7.068412 -0.31975973 2.3359241 3.1762192 1.3777612 -5.2978783 -0.52415943 -1.5139201 -4.2875276 -9.512098 12.141642 8.953668 11.182327 0.4164244 -3.726391 1.9473163 6.0886097 0.15888095 -3.8891509 -0.22567782 -3.858988 13.664644 -6.1171656 -2.4048097 -2.8554742 1.3626043 0.07348533 -2.6073925 4.073199 3.3111243 2.8847735 -6.972712 -1.3878978 -0.4299151 -11.075599 -10.350136 -3.2614875 5.9123635 1.451483 0.4839558 -8.134905 0.20465453 0.52217007 -5.1812205 -2.3752062 -5.555758 -3.6050713 6.8860297 -0.9725236 0.23119566 -0.6733729 3.1365297 7.411306 4.090792 -3.0674334 -4.00904 -3.3067703 7.516738 -10.579778 9.271879 5.101101 -2.5596344 3.2067738 5.9062376 0.8890214 -8.189012 -0.65189457 11.401306 4.8007684 0.3668388 -1.1274264 6.312232 11.034566 -1.1599966 -0.8277849 -6.0145864 3.262164 9.332053 -9.498342 -3.9721313 1.2211084 -5.2000556 -3.575481 3.7688296 -3.0767756 -16.647793 4.258398 -0.038424686 -1.2815418 5.1367774 3.5757368 0.7145963 -7.6783648 -2.3417804 4.856384 -0.2969608 -4.026722 6.360378 -2.8317702 10.4408865 5.8842087 -7.38665 -5.4037795 -0.84303737 6.2956715 5.700816 -0.3973981 -0.7094486 -2.9505491 5.5610137 3.2847605 -1.4733686 3.0017145 3.325113 -0.5468143 -12.680651 -6.4098883 2.017365 -2.020735 -13.630368 6.617391 0.20185979 3.1881707 6.1663046 3.0753121 1.3042846 -2.1177769 -2.5627844 -1.9721663 9.107024 -3.3190138 0.017237037 -0.1812793 -1.1206999 -8.169443 -0.67083716 4.8143697 -1.662284 1.5341111 4.0857368 -6.0469155 8.278029 2.8379781 -0.1450665 7.5766325 3.2968879 -2.8955994 4.400757 -0.70525515 -2.3985453 2.0423927 -0.099814 -1.6792326 2.2497628 -5.5863714 -4.8370657 0.5355426 -6.874602 -1.7548057 6.2054043 -2.081233 1.4436822 -4.217452 5.426887 10.177735 5.263309 -6.831966 0.08675337 -0.3653947 -2.1455474 -1.4782442 -0.8488778 -6.61372 -3.2107716 -2.4958284 -5.409188 1.2025676 -1.0602075 -5.13606 1.36035 0.7658674 -4.8788443 -1.3379494 3.4422417 5.231397 -1.665065 -0.48893932 -3.04766 -0.9443654 3.7400098 -0.32277492 3.1303887 -5.561982 -0.55836296 -5.876485 -6.695178 2.838652 -7.0955415 0.45892462 2.4785635 1.6919811 -0.5077878 1.9730821 3.5476635 -3.9661195 -0.86943674 11.2913 4.2741933 -3.336486 3.9893298 9.82523 2.0413198 -3.9119866 -12.271258 -2.6345992 -2.291534 9.183486 4.4727616 -2.3719504 -0.7370832 2.9642434 5.2846875 2.1648972 1.1133604 4.069602 7.0637317 -0.040949587 -0.43212217 -6.4716244 6.083787 -1.5343927 -0.75767565 6.7958446	Mitorubrin is an azaphilone that is 7,8-dihydro-6H-2-benzopyran substituted by a methyl group at position 7, oxo groups at positions 6 and 8, a propenyl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It is an azaphilone and a beta-diketone.
5280520	-1.5825685 3.0543623 -1.9211867 -3.2663517 1.0595495 -8.00026 -5.55932 3.867471 -1.9523463 1.4469857 6.3102193 -7.4477825 0.9387358 9.230925 6.3062615 -1.3837771 4.860149 1.4450049 -10.374733 3.794784 -4.0950284 -6.2046885 -0.02033411 -6.1659293 2.7459576 -0.6976573 -1.014121 6.6734157 -2.9356332 -2.990323 -1.130065 -0.44580466 3.9431567 2.5733848 0.30417323 3.380502 0.8814847 2.115833 0.32203642 -1.6207387 -1.1170142 1.4752681 0.97615874 -6.925834 2.2502224 -2.516305 7.8569765 -3.437373 0.8771401 6.3901668 5.8597884 0.59602356 2.9373758 4.111138 -2.9781075 1.7803775 -6.434094 -5.513583 -3.1244388 -0.009466033 -3.0509253 -1.5317664 -1.8319762 0.15059179 -1.7513862 0.1357376 0.882669 1.5866668 -2.4707 5.0376606 2.495388 -0.18008325 0.28658277 1.0747925 -2.332722 -4.958655 -6.216035 9.776703 7.871203 7.6349716 1.8827865 -4.5217395 0.29383022 -0.18595499 0.2681215 -0.47119126 0.8473474 -2.4262936 8.776159 -3.8233118 -1.205094 -7.2765183 -1.7592303 0.049946394 1.6459913 0.44783497 0.8752306 0.61320496 -6.0160565 0.40057662 -2.3921723 -7.013604 -7.1345935 -2.3863962 6.577482 1.4229326 -0.20070611 -4.743341 2.4007516 -2.1645432 -4.1147203 -2.658416 -2.672139 -0.43991575 7.701553 -4.985771 2.2903516 -1.8857925 2.2255583 7.699 3.5843265 -0.41027308 -5.521024 -2.3504913 8.521567 -5.9610534 3.9675033 6.128708 -2.4638221 1.6874233 3.356262 1.286709 -6.7014155 -0.36273623 9.676763 5.2498045 -2.1782148 -4.980207 2.0035653 7.2008286 -3.2547565 -1.7152839 -1.6046844 5.5375023 9.687516 -6.319056 -1.0687777 0.13728282 -6.6079054 0.44550222 9.657487 -3.6456227 -13.085847 2.746369 -2.9856322 1.2294616 5.6076818 0.5019326 -0.8487924 -8.513105 -1.1868354 -0.14209893 -2.139473 -3.5244563 8.010354 -2.5948086 10.80952 3.5873795 -2.3150234 -5.2528515 -0.5233747 0.96444476 6.5985956 -2.1319554 1.8125075 -2.2812004 3.8718505 0.03946138 -4.333926 3.7279942 5.693686 -2.197626 -8.909827 -3.1414144 3.363894 -1.2564576 -5.6641746 3.146217 -1.7289857 1.0491052 6.1861854 -2.0915654 0.45418888 0.5873269 -7.3516774 -2.3525813 5.102214 -1.799958 -2.7347147 -2.0974329 1.2411833 -9.900334 2.1689963 3.2921045 -0.8030672 0.2796741 -0.8752334 -2.3300264 5.633084 1.6128333 -1.0866058 6.9747176 0.94664085 0.18987107 4.6783085 1.2975023 -1.2674567 3.4388044 -1.8655905 -4.0851235 1.5812117 -8.668984 -5.913371 -3.60886 -5.771426 -0.48468345 7.863207 -2.895078 1.6759013 -5.102042 3.1399455 8.833932 3.6820104 -2.340918 -4.5677257 -0.60137 -2.9593587 2.0340686 1.586545 -3.3256783 0.75010675 -6.12986 -5.6885333 0.65528566 1.5646269 -2.9704385 3.3061295 -0.039282292 -3.6401381 1.8128828 2.2164102 6.160605 2.539957 -0.22095123 -3.9250295 -0.9476184 2.79177 -5.1582417 0.90788823 -7.117327 -0.52257824 -5.1045995 -5.386491 5.662187 -7.80149 -0.78971356 -1.3797443 0.9783113 0.25478375 5.423222 3.0891194 -1.9530194 -0.48946822 10.027848 9.989473 -2.4653728 3.9791708 5.034609 1.3257219 -0.5460675 -8.077058 -7.3778443 -4.1512723 7.2480793 4.733723 -5.0411916 3.1627855 -0.19610658 7.7375145 2.025381 0.6516298 1.4119676 6.87589 -1.6415255 1.841931 -5.070918 3.438642 -2.3772979 1.763061 4.224688	2'-hydroxydaidzein is a hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 2'. It has a role as an anti-inflammatory agent. It derives from a daidzein. It is a conjugate acid of a 2'-hydroxydaidzein(1-).
4342083	0.3558755 0.26525533 1.1131269 -0.97878665 -3.8851187 -5.3322134 1.6415997 2.3277998 -0.1695766 4.2768054 -0.3122582 -1.4287143 0.35882905 -2.4637709 -0.97126734 -1.4028696 4.157696 -1.1568171 -3.9018524 2.2355824 -3.9517486 -3.8061805 -0.51810384 -5.925912 -1.9852214 1.2762413 2.2692966 4.1596837 -2.568917 -3.559132 -3.3929918 -1.3339742 2.1412704 4.812683 0.9031311 3.4281492 1.2657229 4.3053255 0.23667283 7.1728764 -3.2166462 -0.1432862 1.0814002 -0.29453632 -3.85552 1.3866819 1.8130367 -0.4875118 -2.5650673 1.3944306 2.9357738 1.5789818 2.7678113 3.1067004 3.1165812 3.438131 1.2276795 0.10535906 0.055317312 -1.9002949 2.4508276 -4.632827 1.781622 2.8345366 -1.6217638 0.56297827 2.2021332 0.91199094 2.0186167 -0.14288566 2.2379487 2.8962395 -4.273627 0.41863334 -1.5961813 -1.4258004 -1.5866094 -0.053215064 1.2137638 0.936406 -1.3406239 -3.2764256 -0.37202084 1.229091 2.5606492 -1.9724437 -0.845111 5.3439436 0.5320832 0.8462797 -1.2776277 0.9702376 0.13967358 2.7045863 -1.8019185 0.81873184 1.1505547 -1.0038687 -1.0733627 0.11165385 2.2331483 0.35160482 -1.6618737 -1.9551126 -2.2818542 -0.48974448 -2.6241486 1.8188707 1.4451745 3.2832975 -1.2417148 -0.19804725 -3.7931523 -1.8977176 -0.026136935 -0.13058124 0.7078357 1.4764688 0.88159484 1.7956654 1.69425 -0.31987 -2.4124417 -2.9431174 -1.3406057 -1.6903245 2.987523 3.659508 -1.4678003 3.1014564 2.4383593 -0.7434373 -4.0278215 1.8188143 3.70817 1.4338865 1.181689 1.0467633 8.529558 0.16703951 -3.069621 -0.16998369 0.49071512 4.5048103 5.139376 -6.8252077 -2.2375176 3.1857371 -1.2592716 1.7936136 0.7920829 -3.109414 -4.119789 0.981054 -0.6473726 2.309104 4.1061363 2.6621063 4.903871 0.30242088 -5.6098704 1.5993298 -1.8439435 -2.8977602 -1.6680008 -3.4092603 7.145299 3.8319352 -3.2401075 1.0433211 1.2532363 2.5490975 2.9652038 2.1843758 1.0478945 -1.6001526 6.629125 5.1793103 -2.2770002 -1.7995403 4.065469 -2.5289838 -4.023853 1.4143167 2.2696857 0.75565684 -3.4581718 1.8783114 0.7693551 1.9569871 5.6473727 3.4791884 2.4583344 -0.5077454 -1.2100322 3.6119778 4.285289 1.0838957 0.60986394 -1.1905609 -5.53906 -1.2685144 2.3486881 4.488581 -2.5852015 -1.7974526 2.6647284 0.65272164 2.114191 2.5800054 1.8311357 1.2231466 0.54105526 -1.0060399 4.1945825 -0.0784711 -5.274555 -2.10328 4.285064 0.6638712 -0.085615106 1.1504347 -3.237541 3.8385172 -5.867149 -2.4890938 -0.741678 4.4806 -1.1417805 -0.28280056 2.712908 2.4689467 -2.745639 -0.43795118 0.095259905 1.6165351 3.5748935 -0.79444426 -2.7162986 -0.7499207 1.6702038 0.8785082 -2.150468 0.25269845 1.8273273 -2.7006352 0.10892868 0.5645797 -3.4319546 -1.062732 5.5180235 2.8431444 -1.3851458 2.1504333 -2.2207105 -0.12390179 3.31144 -2.3999033 -0.39048877 -0.5288899 0.8846042 -2.3777032 0.44043452 -1.0655878 -0.38922352 0.011717856 2.3369 -1.7971264 2.5864153 -1.7122068 -1.57131 2.1382182 4.416607 4.4343004 3.5862424 0.33629274 -2.705237 -1.5543541 -4.30596 -1.4750919 -4.217315 0.60421985 -1.5288446 -2.946548 2.0804398 -3.1875174 0.9129969 -1.3858577 2.9094775 0.6028529 7.620596 -1.9984179 4.0053024 -2.6846144 -1.8132823 -5.12901 0.1353852 2.3886492 6.85676 2.4469004	3,4-dicarboxy-3-hydroxybutanoate is a citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate. It is a conjugate acid of a 3-carboxy-3-hydroxypentanedioate and a 2-(carboxymethyl)-2-hydroxysuccinate. It is a tautomer of a 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate.
53262392	-5.3344893 14.546727 8.039492 -0.8853613 1.2560074 -39.920868 4.5794177 -1.6012654 24.516842 8.400622 -1.739331 -10.167885 -20.384407 15.413698 10.852689 -5.207538 11.260929 -17.280893 -48.714195 22.699526 -11.707264 -29.758696 -21.91559 -9.351327 -18.498585 4.9328837 4.0827875 12.102087 3.637408 -11.351168 4.893601 -3.2662838 5.8465056 17.439133 35.009228 -0.9071446 -10.508714 20.149874 4.059155 -0.21124873 -22.768108 7.3585105 -4.457113 2.0219269 -5.5522494 0.03520176 -2.2272198 14.04831 -1.5835894 42.277855 13.8057 -6.368788 20.20112 1.6910727 30.585878 1.0281909 -8.521886 19.482866 -7.8433394 -3.821638 8.242627 -14.739691 1.3593353 11.208979 -11.848759 -0.87306535 8.213923 9.032503 -2.0975313 -16.008163 1.099823 9.145694 -19.705399 9.290122 0.7365186 -13.669916 -33.70253 22.985878 -1.9150188 4.9057074 -18.183014 -13.954119 -10.389178 5.699128 10.6988325 -3.9951794 18.333376 4.7464714 15.172166 -7.182173 -2.3993835 -1.0501062 -1.3467835 5.653942 -3.2872355 -10.343693 16.459194 6.693393 1.00431 -7.6600165 19.248892 -2.2032297 -27.156761 -0.594437 19.459663 9.145459 -1.8105253 3.3622425 3.1841815 8.849041 -14.692596 13.132307 9.111618 -4.5240483 29.288282 -19.472002 -8.621102 10.078964 20.785458 15.804026 19.018911 7.017945 -23.112888 -7.3502474 12.418971 -39.378323 31.982603 15.367269 -25.627356 15.618831 -0.683654 7.6860776 -24.050686 32.588345 42.72063 9.576386 10.81726 -7.156973 29.576042 27.515524 -17.271254 -0.08657727 7.866578 7.914545 43.47015 -13.425339 -16.015038 31.786879 -25.720562 4.64492 18.195253 8.517503 -18.85377 7.6544523 -0.63372636 11.755805 36.86339 19.503862 38.703785 -9.066722 -35.948757 2.7241127 -16.682158 -0.64468294 11.546508 -4.8130236 56.343834 14.989062 -21.306536 -0.7708083 16.13817 22.81836 15.74293 -4.6926155 -6.6088676 1.7284929 24.163883 24.179302 -5.766462 -3.234307 -22.357151 4.674974 -19.72887 -0.050568856 1.7242069 -8.362627 6.603662 -16.5009 6.900008 -2.306957 12.662404 10.80084 4.732924 14.0117 2.0189073 14.62404 3.2475893 1.7387332 4.18029 4.6489377 2.9441867 -2.47274 11.188233 27.018116 11.0307665 -1.7059594 -5.689632 1.5854902 -0.8093614 16.373669 4.2489223 -5.210002 -15.945288 -8.286148 -11.015184 16.438677 -3.5033937 1.0981836 9.118418 -12.938913 -5.006375 -3.2913423 -0.15261 19.00968 -7.8788757 -20.037916 -19.433666 5.6265554 10.114735 8.927106 0.6908959 5.186992 6.356199 3.8432271 -5.5357633 2.2923172 22.154694 -1.7025108 -27.737173 -12.434487 -7.472112 -3.3159006 -1.780654 -4.083485 17.204895 5.5906553 3.3327243 -14.256274 -4.900158 -5.0731964 6.834285 6.518761 -13.70684 12.01067 14.02145 17.213692 -0.10337679 -29.516893 -13.221557 8.518753 -15.510543 -12.188066 5.189349 -2.1000266 3.9491892 -8.155639 14.316544 10.46313 19.726837 -3.4298427 2.2835476 0.67310226 1.7724328 1.4183638 30.670378 28.174494 -2.8859713 -13.588753 14.273719 12.90476 1.3131695 -6.6680593 4.2055163 0.7844349 19.563894 -17.801968 -12.423868 -8.933017 24.672401 7.284226 8.295133 -11.562254 34.55385 -3.1202748 8.53969 -29.114933 -4.661058 -8.136744 16.144218 7.26787	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl, beta-galactosyl and glucose units connected via sequential (1->2)-, (1->3)-, (1->4)- and (1->4)-linkages. It is an amino pentasaccharide and a glucosamine oligosaccharide.
5327	-0.62401986 5.503892 -4.7271557 -3.5600607 2.7569602 -5.1988773 -7.2615657 4.4317217 -1.7752278 3.733504 6.7605047 -7.40479 1.4414178 8.7811985 3.7776828 -5.024797 0.9251532 -0.5510323 -10.874307 3.966834 -4.9823756 -2.7921567 -0.2882281 -4.3058457 -0.92344403 -0.56266713 -0.23374587 5.644649 -4.1357074 -4.4116635 -0.54979336 1.1095195 1.9852002 7.5258455 0.87137026 6.0458884 1.3012333 2.921697 1.3040694 -2.6910877 0.29467076 2.84191 1.1778775 -2.1612136 -4.3716083 -2.0590227 8.073298 -4.114629 -0.6139442 5.3557 4.620604 1.2365907 4.3078146 3.862916 -0.59170675 0.4499806 -3.3072405 -3.371135 -4.7677703 -1.8737684 1.9104042 -0.4885326 1.0402108 -0.2070708 -4.6604548 0.51386714 0.09111452 3.253769 -1.77799 3.0829806 2.6574273 -0.4723031 -4.429856 -1.2864552 -3.4857476 0.29963723 -5.353037 5.7257075 8.358696 8.121312 1.9508692 -3.935555 1.8511202 1.9774438 -2.6952925 0.12796375 -1.7207588 0.85275334 6.0896974 -3.1129246 -3.9501216 -5.7291937 -1.3100293 1.7779121 1.1147265 2.134225 3.7623894 -1.0236195 -4.6124406 2.9904814 -4.4125805 -3.8370922 -5.5114045 0.6915667 2.7011373 -0.49498737 -0.05299815 -3.7627482 2.2309623 2.1696527 -8.257398 -1.8147336 -3.748222 -4.9280005 6.1408277 -2.0416465 5.446435 2.75195 -0.72715557 8.426593 4.349791 -2.9022224 -5.485512 -4.0211744 7.791148 -3.3924177 9.591962 2.1151147 -0.5443825 4.3320746 5.5415387 0.48410425 -6.2083735 2.5641606 5.513951 0.721055 -0.36305094 -3.5308924 3.6819136 6.286177 -2.8730009 -2.9080808 -2.3025942 2.6019204 8.23829 -4.516717 -4.3299966 4.462737 -7.7376537 0.19050506 8.166801 -4.6431804 -8.138407 0.18805498 -1.9711916 -1.1262772 3.3471506 0.5897931 0.7800325 -6.590404 0.8532581 -2.311757 -7.433554 -0.83538926 5.2653875 -3.7403946 7.261862 4.2153926 -2.0565298 -2.9361038 1.5477116 -2.9476478 6.519085 -1.0253683 2.5859725 -1.9774956 5.4074597 1.6905515 -1.5296702 0.07713706 4.8789625 1.5349982 -1.4951935 -1.6195922 3.7607114 2.1277704 -4.350641 3.0764728 0.43112272 -0.43185043 8.491991 -0.54551756 -0.8816462 -1.2162119 -3.3371267 -3.650037 -0.50925434 -2.232564 -0.11298075 -3.084851 0.55542773 -9.942783 2.398361 3.7308235 -0.33298466 4.466625 -0.048034437 -1.9661207 8.854392 3.802279 -2.929695 8.372838 2.6149738 6.3187165 3.8180358 4.0460167 -0.13634068 4.36872 -3.3117108 -2.5935032 0.08891352 -11.691273 -8.249517 -1.1263198 -5.853876 -1.3450083 6.8620605 -4.2615504 3.9953916 -2.5124183 -0.14310403 10.723128 1.0618104 -3.8973575 -1.4921297 2.4635248 0.7857234 0.5875945 3.0024352 -0.29543737 1.7946923 -4.4768724 -2.2656481 -0.1949377 -2.716809 -1.1639307 6.0447474 -1.0837675 -2.3036122 1.4418204 0.2392986 5.110606 6.2240086 0.06081733 -5.7290688 0.17831299 2.6483042 -2.6694477 1.423705 -6.291953 0.48162067 -1.9396968 -4.6609597 5.893209 -4.350447 -0.60916805 -1.8988388 3.0400968 -0.47872618 5.9206066 1.0339954 0.24927801 2.1168776 6.0802755 9.408636 -7.023924 4.844997 2.9970253 3.3230386 -0.37507167 -4.81027 -6.1736884 -0.8430548 7.6738534 5.005757 -3.8989275 4.9963713 -0.38844174 3.4965744 -2.6102898 3.108179 -1.353127 5.183834 -3.820743 -0.33635533 -4.6703973 0.48493618 3.8718712 -0.8468927 1.2877562	Sulfamethazine is a sulfonamide consisting of pyrimidine with methyl substituents at the 4- and 6-positions and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a carcinogenic agent, a ligand, an antibacterial drug, an antimicrobial agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an environmental contaminant, a xenobiotic and a drug allergen. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.
70698136	-2.8462446 9.863404 -0.8679303 -3.2379394 -1.747144 -21.201216 -2.3685396 1.8786086 10.491673 2.4381673 5.388108 -10.592365 -6.074199 17.087704 8.759353 -2.9143426 9.807603 -3.6770453 -29.807129 10.777164 -5.844835 -17.21447 -5.897879 -8.627954 -6.4257116 0.4480994 -0.054078292 13.450479 -0.9962263 -8.681102 1.0789535 -1.1188867 5.109563 10.261212 15.076475 4.3186054 -4.050607 9.309928 2.6481016 -2.2419753 -8.2162895 5.1858406 -2.0947943 -9.42742 -0.27893505 -3.4319696 5.948558 0.8663388 2.367785 20.447615 11.6987505 -3.214238 9.429932 6.107406 10.431776 2.5906527 -8.367164 1.3993803 -5.255198 -1.0807835 -0.80876684 -5.637575 -3.4325914 5.801329 -7.7356143 0.09405278 4.834773 7.3833475 -3.078336 -0.11721058 4.1699996 3.4787467 -9.053269 3.6200197 -1.4582294 -9.64412 -20.674927 18.54669 9.447735 12.160305 -7.620955 -9.590904 -3.2118473 4.4484053 4.042065 -2.4576738 5.962539 -2.3842537 14.225756 -8.04182 -3.8418672 -5.701547 -2.1036143 2.5840225 -0.7626937 -1.5363739 9.807721 3.0260417 -2.4308333 -2.7313204 5.776414 -9.542465 -17.348818 -2.228097 12.855336 4.0181327 -1.2091033 -4.678101 2.1493251 2.6539302 -8.961079 1.8559188 -0.08466664 -2.7777545 17.629074 -9.766749 -1.1006129 2.3348079 10.923967 11.75114 11.240713 1.7272134 -12.807165 -5.7795863 12.025193 -22.33687 19.117212 10.023408 -12.0911045 8.683785 3.3849864 2.769556 -17.620564 11.157551 27.193192 9.735651 3.2595303 -4.7229037 14.605942 20.367254 -10.339592 -2.7810543 -3.1419244 6.4682264 24.084538 -11.849049 -9.361183 11.827212 -15.252296 2.452337 15.340853 -0.3152979 -22.560476 5.8989005 -2.1483881 5.6300035 19.357273 7.946981 12.680598 -12.191804 -15.852004 3.2855752 -9.129152 -2.7215755 10.35053 -5.378346 30.512072 11.313684 -10.770059 -4.8101864 6.394312 10.4010315 10.700822 -2.7456758 -1.5790768 -1.522866 12.711516 10.518612 -5.0696616 3.0465353 -4.1129255 -0.04492843 -16.033848 -4.0790095 2.689738 -5.5472174 -5.532603 0.15240304 0.8517184 -0.68924475 8.51363 5.599689 4.2576666 4.6647997 -4.8339543 1.6109405 5.264424 -2.7699578 0.36534753 0.8847954 1.4214144 -9.462544 6.2083406 13.725497 3.5553896 1.4106927 -3.462919 -2.7395878 5.1756124 7.1348467 1.1794801 5.883315 -4.8123503 -1.9879243 0.030086607 6.775004 -0.5952674 4.0320415 3.9170246 -6.4051614 -0.5302114 -8.377243 -5.1008344 5.685543 -9.063657 -8.5926895 -0.07567154 -1.5620303 6.2359138 -3.334269 5.0359235 11.589992 5.6706758 -2.8497367 -4.5107055 1.2916732 7.2795553 -0.63595283 -8.058714 -7.9277263 -3.723238 -7.6831207 -6.930583 -0.51275456 7.1124086 -2.26698 6.262083 -5.603927 -4.081903 -2.660554 4.981956 7.9887323 -1.6848179 3.697196 2.4058278 5.9253073 2.8544438 -15.082716 -2.6322505 -2.4155726 -5.8935294 -9.728534 -4.3932433 2.8023973 -4.8034034 -1.5786785 5.798268 4.8245983 6.4055433 2.5250714 3.2368891 -2.127856 2.1173382 11.612007 19.454891 7.690863 2.702703 -1.2992194 6.810973 2.404928 -9.62091 -10.213536 -4.1916366 7.3151393 12.501454 -11.277352 -1.8762352 -4.896076 16.593935 4.0488048 2.986299 -2.5620036 20.327171 -4.31952 4.8925414 -16.875011 1.7819875 -4.685602 6.5448546 8.253661	1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is a dihydroxyanthraquinone, a disaccharide derivative and an acetate ester. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.
441099	5.261627 13.3550005 -3.9480608 0.8339429 -1.0409963 -13.59323 1.1368717 8.392051 11.589778 3.555538 5.4845243 -7.388349 -2.9301314 16.351116 0.955414 -2.102484 8.491579 0.2478408 -23.037472 11.84205 -7.71191 -12.8126955 -11.331212 -2.8099637 -8.915266 -0.86312234 -0.9294847 11.96112 -2.0405743 -8.002532 0.43266827 0.363083 4.3401327 9.208069 14.326902 2.6095665 1.5810535 7.5592084 -5.224935 -4.784525 -4.695855 7.2983513 0.47973257 -7.144922 -7.260019 -0.38785073 4.1766644 -0.24560308 1.8988684 4.7095075 10.890375 -6.1990557 5.826322 5.9993 7.8653455 -3.171416 -3.8884113 -3.311321 -8.99122 -2.921462 1.7855544 -0.9774342 2.2539444 9.417819 -5.458712 -0.07938693 2.787679 7.7486286 4.735409 -1.7029126 1.890969 4.330954 -11.445118 3.765649 1.5954524 -2.729268 -14.00729 10.653354 6.4973483 6.817901 -5.754553 -8.066327 2.039808 4.1397834 -2.6120853 -2.8612666 9.54142 1.1200113 10.003307 -9.735955 -3.2190588 0.81309044 2.343616 1.4478028 -7.42799 2.8524036 8.469954 -1.3482995 4.055709 -2.417242 3.790714 -2.2946634 -13.660947 -1.9214836 7.8121886 0.63505256 1.5690275 -5.492855 0.2538161 10.188403 -9.506818 -2.227858 -0.57179976 -1.4047556 12.670622 -4.0106187 0.057884254 -1.6990047 9.165565 6.197265 8.816707 0.67505205 -17.092417 -3.40312 8.693565 -15.259013 17.26003 6.4460845 -3.5182385 11.317835 6.487012 2.4552598 -15.690916 11.963237 22.065674 2.0115778 12.893281 3.072398 10.870432 17.19635 0.33482945 -3.76365 -2.5516512 7.01689 17.036034 -4.780883 -4.7354765 16.910864 -11.978635 0.5101033 9.731092 2.9641197 -21.059101 -0.7801646 -3.278567 2.3981538 15.296516 9.730731 8.264743 -7.9608107 -9.496664 1.1182144 -18.839962 -1.5334048 3.0014722 -8.743243 21.207258 7.763684 -11.217616 -5.3550897 5.318719 7.3338685 9.311827 -4.8849206 -2.4563675 -4.248215 13.314188 7.5873046 4.952342 7.0870166 -3.732252 1.1506034 -6.303323 -1.1748041 5.3220005 -4.550398 -0.07744932 -1.7161062 1.2490637 -4.0353575 6.222192 6.7230353 3.1778965 -1.1081245 -3.5407717 6.106707 2.4183795 -4.5882688 -5.257317 2.1944911 -3.5603085 -7.9745507 6.2240167 10.678206 7.824253 5.8236895 0.3391251 -5.2718234 4.877751 7.97742 5.3174295 2.1490862 -3.5593848 3.397535 -1.7217723 5.0849338 1.6407244 4.524783 2.0303943 -3.6417623 -4.7085037 -9.713047 -3.555595 3.8135746 -6.7264786 -9.908298 -4.303784 -3.4420652 1.9309266 -5.0803595 2.1600964 6.16016 2.2569542 1.3395241 -5.3933964 -0.92177165 8.15945 -1.8403935 -4.2362633 -6.082767 0.25832105 -7.2142158 -6.243928 -1.8653322 6.0521016 -2.6216323 2.9922283 -2.4526255 -0.5255499 -3.606677 6.0108194 5.572492 0.7327935 2.2347834 0.22216634 6.8448787 1.3653808 -13.333336 -2.6562955 0.7989247 -4.5820546 -3.4314299 -5.0736995 0.85218906 -1.8194411 -3.3631063 3.3488555 -0.44927874 2.124356 -0.43357247 4.025829 1.7182268 3.7725434 -3.8139203 12.094075 4.852488 2.2378452 -7.2090755 0.5174012 1.1187968 -1.9626707 -8.402858 -5.9424644 3.7380302 4.7694163 -11.975729 -3.616681 -4.0176864 9.170335 0.5026086 -1.4430847 -7.4178953 15.08178 -5.130257 -0.03091371 -10.279786 -3.4297583 0.2164352 1.430697 7.1136975	DTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose is a dTDP-sugar having 3,4-didehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose(2-).
12309360	1.3659004 6.024445 -2.9987442 -0.46629012 -2.5378096 -7.593714 -7.142294 -0.8690961 -0.9003347 2.6584227 3.3960154 -4.3005605 -0.2563234 10.899742 0.7917169 0.011775225 8.632555 1.6750867 -8.102087 7.646534 -4.533984 -2.300183 -2.703976 -5.710164 -2.8227 -1.629225 -0.32119665 10.04084 -1.8610084 -2.9027758 -0.36027193 -1.9967673 2.812117 6.1431327 5.286397 0.96817255 0.33676475 4.1252995 -3.1129193 -1.3160511 -1.1583279 3.5817003 2.998231 -3.1089902 -0.2746652 -4.644136 4.7079363 -3.2157886 2.462183 3.532392 5.6288857 -4.2100716 3.389155 2.8529897 -1.7734601 0.051054973 -1.6248745 -3.9767163 -6.2988605 -0.7913606 -1.5227773 -0.108583786 -3.9009879 7.7420588 -1.4599628 -1.4094087 -1.6885875 4.094659 0.46851593 0.5406416 -1.0855886 4.4825525 -2.9185622 -1.7924068 2.0641723 -4.31923 -7.1079307 9.708605 6.3432283 8.061167 -0.7659879 -3.5957499 -0.59476906 5.5180073 -0.87430656 -4.229845 1.2578949 -4.5145855 9.560295 -6.3434687 -0.1386646 -1.3865429 0.33143705 2.3248718 -3.0959463 5.235737 -3.1214786 0.034684427 -2.3544612 -1.702937 -0.66676277 -7.3513746 -8.726165 -2.0571969 6.4293756 3.224193 0.28035796 -7.115206 -4.2837176 5.5098085 -1.927054 -4.5662303 -2.9923859 -1.6626704 10.130301 -6.931424 3.171782 2.6311626 4.860919 5.1099067 2.6983776 0.43471363 -5.7414246 -1.3623018 9.945321 -10.226572 10.370838 3.9837804 -0.9464953 6.4210315 7.4965405 -0.53971124 -11.022292 5.6819277 12.107817 3.6261594 2.8068876 0.30556256 3.3523781 10.408107 -3.732736 -1.5197148 -1.1780518 4.81791 7.7927837 -2.7272515 -3.217077 4.859958 -5.49735 3.6966188 4.5198627 -1.3108222 -13.484648 1.5885426 -1.0841119 -2.5960262 5.9156165 1.2849925 3.934694 -8.168463 -8.432505 1.5601664 -6.6147323 -4.5934534 -0.5440178 -6.206484 11.178238 6.3758583 -6.1645393 -2.5809042 -2.181274 2.8855188 5.730896 0.42943314 1.4132174 -2.7981608 2.4658172 6.0405173 -3.0883772 2.2461085 5.919609 1.0668886 -5.568055 -1.3094867 6.2720113 -5.230419 -5.7684326 2.8070745 0.42940044 2.4661374 6.3997374 1.7742411 1.5320182 -2.7981846 -4.04478 1.279742 6.019529 -1.1748859 -0.20253634 2.3217092 4.0799336 -7.166151 3.5889125 4.014955 3.5863416 4.780212 2.1594937 -0.6815307 3.2611427 4.071586 0.18400201 3.6745718 1.1343907 -1.1057234 5.2358055 3.6908782 -0.30393836 -1.7235293 -3.8316116 -1.4714038 3.357298 -7.788976 -3.3765616 -1.6594276 -7.734389 -2.5741487 1.38826 -3.6000085 -0.73858386 -2.0880892 3.5419068 3.4255362 2.8337917 -1.0437248 -0.62845707 2.0303063 0.714787 1.1156704 -0.97125006 -1.450851 0.29025638 -7.32778 -5.121887 0.11278707 -1.9857812 -3.7536557 3.3681834 2.3075523 -2.5338683 -0.8371793 4.7838507 3.8426151 1.2607589 -0.49745226 -1.6672717 1.7179067 5.2293677 -7.2034974 0.6671302 -2.9159076 -2.150479 -2.1323366 -8.197376 -0.078723125 -8.370167 -0.89529115 -1.5448282 -0.8043163 4.013311 2.6621675 2.0619164 -4.759775 0.70758235 9.2360115 8.410382 -3.7225428 1.7348437 0.8018744 -2.5281458 -5.1604214 -12.13479 -5.409964 -6.7439866 5.255175 2.5955822 -5.575345 0.48988807 -1.3598804 7.7405305 0.2797651 2.181554 -1.0652776 12.474065 -4.252786 0.3410136 -7.061021 2.0391145 -2.2576585 2.2838216 6.3481913	Tabernaemontanine is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several species of Tabernaemontana. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester, an organic heterotetracyclic compound and an alkaloid ester.
1366	2.9655316 2.485224 -1.0870317 -0.38649008 -2.7401524 0.081763566 -1.235139 0.29549187 -1.3035324 2.4928427 2.403019 -2.4458666 -0.20868719 1.4267567 -0.4403462 0.5305062 3.8941424 -0.39905345 -1.6656317 2.3630857 -1.2849783 -1.3384831 -4.077657 0.07722216 -2.472766 0.9060548 0.28116763 3.6315584 0.030832797 -2.285507 1.1091448 0.26685402 0.19037019 3.089249 4.3900695 -1.2435669 -0.27860957 0.7792579 0.57104224 0.32875496 -3.6542432 1.8475065 5.466346 -0.60179865 -1.1844833 0.6968662 0.50143635 -0.5232474 -3.6438458 0.67800266 2.7094948 -0.9844046 -1.0508726 0.32646394 0.014761172 3.5821412 0.15067108 2.820696 -0.85442716 -0.3433932 3.1637948 -2.7469873 -0.85786515 4.2283654 -1.3787727 0.96152866 0.4187076 1.426758 1.1967165 -1.0038289 -0.31275368 0.97550106 -1.8052394 -1.6895728 1.0726609 -1.359716 0.6922206 4.814792 1.2073784 2.6253903 -3.072524 -2.3654697 -0.79667217 3.8055446 2.4261303 -2.9427717 -0.16747451 -1.550777 5.080973 -1.2016145 1.1326504 -1.0524712 -2.322116 2.5347202 -1.2349516 3.4513092 -0.9813479 -1.6265466 -2.9473689 -0.2809286 1.243248 -3.5250192 -2.7461662 -0.28777212 1.5175931 1.1755997 -2.519282 -2.1496253 -2.0015905 2.6763957 -1.1592616 1.3419498 1.3482538 0.59671265 3.754299 -1.741469 0.8048819 -0.631629 1.972636 3.0364785 -1.0860915 1.553719 -2.7031271 -1.28558 2.1050465 -2.2015224 2.9854624 1.2583791 0.20632657 2.3930478 0.36664256 1.9694569 -5.8590145 2.8546643 4.2065797 0.95894 1.593528 0.4874583 4.249089 1.8905845 0.06103347 0.09020663 1.2198113 2.51545 0.85350484 -2.241665 -3.8776343 4.087734 0.5311925 1.4339998 -2.161713 0.8210238 -1.7111486 0.6046478 0.96910244 0.07804245 2.5356941 1.3211579 1.9395534 -1.157243 -1.6440653 -0.8502021 -3.4866407 -0.71463525 -3.4070215 -2.7337003 5.2187896 2.3077815 -1.3988008 -1.2377136 -1.3353353 0.5254721 1.6238835 -0.58008754 -0.59253037 0.016414369 -0.16676575 2.147785 -2.089755 0.24216856 -0.48048833 -0.50849354 -3.6526146 1.5352087 2.2958012 0.58670163 -0.067548454 -0.042068504 -0.6892523 0.322682 3.5280702 2.5280247 3.4231155 -2.1942306 -1.1667142 1.4774107 2.9085927 -0.8006701 1.2310432 0.7567798 0.68827784 0.81406593 1.6497202 3.3977523 1.6139654 1.23464 2.0590296 -0.05145897 -0.025935382 3.5542207 1.1340566 -1.0078597 -1.5044059 -1.0506709 3.5396647 -0.40082145 -0.6694226 -3.0850017 1.0936654 2.7371647 2.7089794 -1.5929067 -2.1362507 -0.9656909 -1.4072158 -2.3937697 -1.8783659 0.17502117 -0.73712265 2.452611 -1.999909 -0.13993031 0.84085685 0.48748815 0.4474334 2.6349385 0.4075473 0.49149594 -1.0212129 -3.510447 -1.3940122 -1.6024923 -3.4313517 1.1795762 -3.291467 -1.635465 1.0035982 1.443799 -2.307672 -1.167015 2.4764233 0.62555015 1.383829 1.457551 0.04146672 3.1528604 1.0996565 -2.771971 0.52786726 -2.05471 -3.682327 0.9627203 -1.8258113 0.38659322 -1.9383565 -2.1862774 0.74623114 -1.075392 3.2797542 0.8767852 -0.37130708 1.2803793 -0.863379 3.3627934 2.598296 -1.8404915 -2.3339677 -1.0300245 -2.1481292 -2.293413 -3.060706 -2.5839696 -1.3248316 -0.24451485 0.55486417 -3.495901 -2.371495 -1.043705 1.8862114 1.2136842 2.0842128 -1.7506943 2.4763362 1.1867429 -0.77017415 -3.8384457 0.40169576 -1.6280857 0.05866602 2.6379325	1-amino-1-cyclohexanecarboxylic acid is an alpha-amino acid that is cyclohexanecarboxylic acid substituted by an amino group at position 1. It derives from a cyclohexanecarboxylic acid.
71448905	9.057583 26.935356 5.478944 -10.025037 5.2660346 -27.465809 -8.495535 14.752217 -3.7332478 19.796577 26.74383 -17.890802 3.906759 10.844505 8.048151 -10.243637 13.250688 5.2469053 -42.00135 15.934421 -17.921705 -17.006096 -17.366278 -22.515991 -20.520113 11.032467 5.673462 27.30032 -10.933023 -18.142696 0.057952978 -4.5681233 -0.26472527 18.286804 31.416887 14.00408 4.6022677 25.638062 0.50203985 7.080867 -8.850706 -8.212617 -7.2853537 -9.109758 -25.619339 3.198018 7.5228767 1.5949186 -5.0255365 12.8406725 26.910751 5.2072883 18.780758 16.128138 19.499504 -10.374821 0.4928491 0.45385695 -7.431016 -17.055641 5.1549196 -20.217161 9.797737 27.32978 -2.2887154 0.1615116 7.2205153 1.2419479 9.750286 -6.5005913 4.9224753 4.824422 -23.755781 10.068899 -1.0028582 7.1451907 -19.98064 17.467236 10.030392 8.2152405 -11.026092 -7.389294 2.5207758 19.571304 3.4775703 -3.0191379 10.184403 5.0877547 24.936052 -18.822699 -2.3279066 0.5750302 15.697735 0.2934336 -8.446937 -1.9870976 13.185935 -1.4891053 7.761702 6.597469 13.325768 9.9084835 -16.27891 -2.4659863 -7.9080505 3.4586928 1.2304894 1.0562023 12.167679 27.636759 -21.508648 -3.0897322 -21.889818 -7.733315 11.72523 -0.037697196 -11.313511 9.489277 19.056364 21.170979 29.897783 -1.0550221 -19.2489 0.8369014 20.399868 -38.558308 35.831654 26.625343 -9.502211 30.969625 21.330465 -6.6511497 -21.013733 20.891256 33.81994 -4.244782 10.895505 -0.17371723 35.354946 21.06928 -3.4801588 -5.2368965 8.181494 19.6968 33.71334 -35.408443 -10.294315 34.43756 -30.88741 2.6354373 14.514212 -1.8436842 -32.312565 6.2127085 -9.865437 7.232252 17.985178 27.56356 36.042152 -15.336806 -23.086851 6.85435 -22.597961 -13.296537 17.597897 -9.07207 30.259186 21.017977 -17.80575 2.7421954 6.4892945 17.289484 11.565737 -2.7532692 1.8089051 -3.2134285 33.81772 10.439703 -7.9962487 -6.806741 1.281106 0.29158488 -9.653036 -2.2118144 22.342062 3.588771 -4.9566207 -6.791156 6.5392694 3.9357452 16.116657 20.316614 4.693923 -6.742407 -1.3972714 13.629336 8.648215 0.02734819 3.0409665 1.0122052 -6.651207 -8.108505 14.053856 14.079303 6.7472296 -1.1516507 2.7096803 -9.09884 14.238648 9.680763 0.36618477 7.866045 7.702016 -5.531646 5.174432 7.982211 -2.8168402 1.2376376 17.455055 -5.908375 -7.705927 1.0350627 -13.517601 11.00204 -30.370436 -4.4398994 -13.953882 -0.9881774 -2.1529531 2.5804503 5.2578974 13.418111 -6.9924784 -10.04289 1.6857816 2.3197517 26.590393 -6.8294578 -11.307459 -11.54414 3.0199947 -0.9006844 0.2567585 -6.878042 10.630315 2.9661496 -1.2008994 -8.219582 -7.3261633 11.686323 22.116537 9.357371 4.232353 2.473297 2.3724363 2.525554 13.458275 -22.260712 -14.264625 -8.226156 1.4605403 -12.947585 -8.9073925 -6.252453 8.321192 -1.8905017 15.720217 -1.2321415 16.628023 -8.36116 -5.0678487 4.0783443 11.64323 -0.61923265 18.436113 18.346012 -3.964059 -10.304843 8.056632 -2.5758152 -4.9252405 0.6316899 -11.753155 3.2748892 18.482422 -1.2957934 1.441511 -12.032652 15.09082 2.434708 16.872725 -2.9292376 18.986204 -6.324351 7.2251177 -16.62088 0.13023317 9.528714 6.1127176 7.8472385	(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid It has a role as a mouse metabolite. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl derivative. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-).
86289824	0.9908073 4.455254 0.47463256 -6.427596 0.31702182 -10.187374 -0.868446 4.7248883 -0.40833497 3.3274891 2.4574683 -9.247452 -3.8403296 1.9104303 -0.3921441 -1.3194271 0.5064478 0.23604336 -16.065628 4.6504793 -8.314617 -9.86609 -3.159226 -11.573535 -5.5471363 5.8786073 1.2183781 10.7824335 -3.3901887 -5.8070784 2.2668242 -4.2960773 -0.73679817 8.157341 11.921157 5.2707186 -5.762161 13.176887 -3.9284735 5.232308 -6.58381 -4.173267 -0.66700697 -1.4156513 -8.838241 -1.3737036 -1.5747585 3.572843 0.47691876 12.121904 7.1268744 0.7322557 7.0288224 2.9676492 7.7665796 -4.424359 1.5615438 3.4100194 -0.4261714 -3.0127487 -0.48063898 -10.930165 3.1333392 13.122043 1.1786257 -0.40064493 2.2266464 1.6420934 2.3486578 -4.7573967 -0.13335946 2.4429939 -8.466235 6.756006 -1.8627715 -1.8435196 -6.48504 8.776108 1.8258383 4.480291 -10.971947 -3.5662768 -0.656748 6.566133 4.4394107 -4.8935313 4.9210577 2.7549336 12.810412 -5.017318 -0.11325796 3.6332405 3.3953378 0.12646568 -0.64499456 -0.24244606 1.2265466 -0.38154095 3.1774275 2.8991773 7.1912713 2.0100515 -7.6117473 -3.1734688 -1.7293231 5.2238398 -3.0254169 1.5553429 0.63269645 8.861625 -7.152377 3.1799607 -4.946503 -0.97290933 5.833145 -5.2076983 -1.4351091 5.764724 7.2641687 8.799603 9.831704 4.352188 -9.132797 -1.6666679 3.0342844 -16.247873 11.308729 11.143949 -6.6151304 4.583081 8.970892 -3.5912683 -9.362356 7.91626 11.304459 -1.7161195 3.9450035 2.7422626 15.564734 3.3589787 -8.409537 0.032361537 -0.4481563 5.750223 14.097598 -13.163169 -6.556646 12.926897 -9.978631 2.0608144 4.8210616 0.74876034 -9.787 3.946159 -3.5648837 4.1392064 11.299616 11.039646 15.526774 -2.9015675 -13.608275 1.5496563 -6.6879497 -6.370782 4.1596107 -0.8221115 14.109018 9.98241 -6.623267 4.3903165 4.344559 10.6967945 1.2232792 0.52812946 -3.048189 -1.5040069 14.569082 8.613566 -10.8090925 -11.196554 -0.48773372 0.47198772 -7.967246 2.0071526 6.7294717 3.199393 -2.4654775 -1.816166 5.6030283 7.767634 5.84935 12.316435 -1.3600315 -0.7473115 -0.048978347 3.4524486 1.982557 5.577171 5.2369075 2.198513 -4.8096232 0.5851889 4.951635 7.6621346 3.724494 -5.691176 0.34827504 -0.789444 0.82210517 3.1490486 0.115077384 -1.8357699 -1.0707529 -7.4932356 -1.7334547 1.9772631 -5.1456943 -1.8045739 6.765158 -4.8013525 -3.3477232 3.7524867 -3.5924215 6.74022 -15.467071 -1.3169193 -7.9751253 3.1169505 -4.329897 7.2301607 1.5246787 2.5602446 -3.6451187 -2.9251115 0.82079536 -0.0029479023 12.202979 0.7238585 -7.330335 -2.5039072 -2.7657816 -1.9371694 1.473633 -1.5112284 6.9228487 3.039999 0.6222825 -3.464819 -5.1348963 1.5815802 7.5661077 0.90195626 -3.289917 4.393201 1.792201 0.32579222 6.466799 -9.552837 -5.7693534 0.51052797 -2.151604 -5.5775857 -0.03432041 -2.5846143 4.5010996 0.2439751 3.644116 -4.954379 8.503242 -2.8493617 -3.3522317 -3.1847553 0.8136881 1.0264775 7.4395995 10.776166 -3.23139 -6.1531777 4.549561 -2.4169114 -5.274122 -2.241726 0.32090735 -0.4505179 8.061416 -1.5553157 -2.5439658 -1.9633063 8.679708 3.397452 6.416593 -1.8352067 11.392461 -3.9349055 0.6792566 -14.209768 2.5321567 -1.6369224 5.135603 6.040689	Bhas#30 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#30 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#30 and a (3R,16R)-3,16-dihydroxymargaric acid. It is a conjugate acid of a bhas#30(1-).
155	-1.8655031 3.0186594 -2.137945 -2.1845639 0.7098121 -4.413968 -2.3393312 2.900136 -0.49694347 0.64668584 0.96910197 -3.5133686 1.6401693 -0.054315627 0.8645835 -1.7866907 0.8738695 -0.023282304 -6.1040816 3.291208 -2.7280176 -2.5970526 -1.8540815 -3.6993854 -0.8167333 -0.4976679 0.73752487 2.0188055 -2.0979242 -3.3341901 -0.22565 -0.65948004 1.9221872 3.4383018 1.9355987 2.9194555 0.08195478 1.8810577 2.525415 2.12783 -1.4257007 1.4828448 -1.8223766 -1.6346706 -3.1209042 -0.8037118 0.98001003 0.43567598 -1.1249137 2.60726 2.5969515 0.18410334 1.4923087 3.0917647 1.1780193 -1.5082504 0.33200788 -1.5127909 -1.9409173 -2.1296885 -0.22957242 -0.31549925 1.5628659 0.5599689 -3.7485373 2.3594296 0.9640782 2.09188 -0.8736458 1.4520805 2.024717 2.5502796 -4.5786343 -2.1611426 -2.4765942 0.06968096 -3.779918 0.07191855 2.5237594 5.320494 -1.0532956 -2.1930668 -1.018776 3.810984 0.616611 -0.3917683 -0.06420755 0.60974133 1.5574746 -0.770352 -2.85198 -0.18332198 -1.0274055 2.4358706 -0.66867787 0.50205344 0.42454478 -1.6941121 -3.28056 -0.6101566 0.4682389 -1.2954394 -3.4086127 -1.629245 1.89132 -2.2197058 1.0162354 -1.5825533 -0.79190683 2.4034266 -0.96326566 -2.00856 -2.5094786 -0.49120456 2.6707418 -2.5082614 3.1877987 2.349139 1.9978011 3.943751 1.8442956 -1.7219497 -3.535063 -0.7039155 3.1589699 -2.1042478 6.6842976 2.497874 0.12227303 1.6984781 4.503915 0.25426835 -4.759113 3.8751302 4.898735 0.55355036 -1.1508524 -2.4682195 6.272485 5.188865 0.29910418 -2.7431467 0.18831736 3.5681672 4.406074 -4.4184914 -2.2088206 3.0258284 -5.0432396 0.6692522 2.251031 0.73121256 -5.187748 -0.11055413 0.8648368 -1.9013251 4.7606544 0.49082053 2.5395458 -3.5093822 -2.9489179 -0.060504444 -2.766445 -1.7531486 2.4199488 -5.237508 5.2068033 2.1817892 -1.9110972 -1.5573753 -2.1153631 -0.57529104 3.8782587 -1.6225476 2.1680756 -1.2387987 1.9927928 2.3792753 -0.6844032 -1.3422517 3.3727677 -2.4517798 -1.1162726 0.16832322 3.5528066 -0.9552438 -3.2106044 0.9408831 0.07320163 0.3099138 7.276011 1.023024 0.3358807 -1.1852808 -3.589439 0.17986731 1.8420101 -0.65450907 0.6278462 -2.206347 -0.5581108 -3.9720898 1.7282467 2.5922472 -2.1509483 0.9609456 2.4167113 -0.13650228 3.4873044 3.3369694 0.3716144 4.053123 1.5680264 1.1059439 5.0439825 1.5514578 -1.9751006 0.8107818 0.5721816 -0.031391323 0.92291987 -2.090747 -4.4276686 0.78942084 -4.6099086 0.33441007 1.0309092 -2.1654394 -0.6517862 -0.78568864 -2.2961702 3.1731822 -1.9867713 -2.0538878 0.3562189 1.641574 1.7780534 -0.72515404 0.6545164 -0.4969846 2.098742 -1.2579873 -2.7726543 -0.49947807 0.502959 -2.775824 2.0044749 0.37206295 -0.8723445 0.83958745 4.0324054 1.3607633 0.2010119 0.85417235 -2.5544386 1.9463344 3.4275851 -4.9658303 1.6503108 -2.5119753 -1.157316 -3.245127 -1.9717355 1.0247979 -2.4557276 0.58661133 1.4874246 2.9880154 1.5185202 -0.69737333 -0.64552736 1.4986613 2.7122216 4.261414 3.465883 -2.654867 1.6295 1.1045717 -0.8248324 -0.70238644 -2.3631012 -1.4489667 -0.182738 0.7538291 2.1240842 -2.94155 0.63436604 0.016704202 1.2144538 -3.4885669 4.086137 -1.724289 1.6211748 -1.5888238 -0.27800238 -2.807195 1.3155758 0.7799592 1.8281128 2.1412652	5-ureidoimidazole-4-carboxylic acid is an imidazole-4-carboxylic acid compound having a ureido substituent at the 5-position. It is an imidazole-4-carboxylic acid and a member of ureas.
23724748	2.7247984 15.870908 0.33554572 -2.318143 4.33602 -18.140558 -1.665953 11.464873 9.336312 8.209324 9.342161 -10.926928 -3.7586846 13.077014 6.601679 -4.2975655 5.0266576 -2.3496222 -24.858862 9.545513 -10.785348 -11.408163 -17.357355 -6.1253595 -12.533006 0.78844666 -0.80733263 11.9029875 -1.3312851 -8.046518 1.417573 3.7255414 4.511857 5.640554 16.327301 2.7119467 3.7134707 9.692811 2.9711304 -6.79414 -6.993775 4.5301714 -5.4173965 -6.437001 -11.486876 0.6784595 5.532349 0.45544702 0.87681806 7.6820083 13.846538 -4.999586 9.083476 8.70019 13.537949 -4.5463276 -2.7755854 -2.0332437 -9.000607 -9.32381 3.8650615 -6.310206 7.56324 9.907051 -6.626587 1.6029506 2.4828286 0.12348622 5.1695886 1.4603353 1.9747475 4.4815097 -16.545357 5.9171047 -0.20761934 2.9046588 -14.519811 9.923768 3.3790395 1.8898602 -4.235207 -5.9750543 -0.49013996 4.5161324 -1.2379181 -0.18603566 11.56154 0.6986255 9.478796 -8.129138 -3.9972453 -3.9181805 6.4361987 -1.2052189 -4.45927 -1.0908536 11.715773 -2.267817 4.6884828 -1.8709953 7.521355 3.8325238 -12.742627 -1.7400178 2.3175328 -1.2197442 3.4824395 -0.3184476 5.7187886 12.530463 -11.169862 -1.0230014 -5.263003 -3.023977 12.531078 -5.218219 -2.2319136 2.4005842 12.431009 9.584091 12.628299 0.24895415 -18.72615 2.0067906 8.7923565 -15.131074 21.998066 10.512361 -4.723231 13.228341 5.190488 4.180232 -15.547998 14.538423 23.113518 1.0754957 8.308785 -1.0781031 19.562618 15.349449 -0.70781434 -3.1006122 1.4928265 11.205537 17.398554 -14.806571 -5.126699 18.465733 -19.390707 3.3309648 11.594269 1.3949049 -22.116026 2.748827 -1.6074305 3.7595067 15.817099 15.162739 16.787899 -8.805049 -9.299422 0.718569 -17.93922 -4.9978952 4.362712 -9.205373 23.29744 6.5325994 -8.522794 -3.2845492 6.8424067 6.3749404 11.949781 -6.18392 -1.2418325 -3.87163 13.663856 4.406137 4.433027 2.6172311 -4.3997297 -0.4871312 -4.118961 -3.244816 10.698206 -0.76990694 1.4728885 -4.874694 -1.0645537 -6.1257844 11.532656 6.028239 3.445824 -3.3182771 -3.0811386 5.5329804 1.476752 -5.3690696 -3.3744721 -0.45610908 -2.3911982 -5.687526 9.607618 12.001248 4.4832573 4.5045533 0.14876181 -5.037473 8.601853 10.096791 2.0948176 4.07654 -1.6039113 4.5707426 -1.0508583 8.539549 2.1838384 7.1776147 7.7910576 -2.425841 -3.8485827 -11.206541 -5.888137 5.026885 -7.041549 -7.022834 -3.38259 -1.8400748 3.7458158 -3.4025612 -2.3856263 7.428765 -1.2603612 -1.4967285 -2.4884593 0.2876249 10.15408 -4.051 -4.891171 -6.4103155 1.3741524 -2.8984053 -3.0988166 -4.0110564 8.345258 0.3353337 -0.5677012 -5.859312 -0.83163923 -2.3978143 6.0248594 4.75551 5.8499207 1.1549008 0.75099057 6.887596 -1.2258109 -16.21586 -5.394727 -1.1470847 -6.4052925 -5.8966455 -2.5228555 2.4757948 1.5050607 -1.7453117 4.152697 2.9953582 2.370915 -1.1776488 -0.04428363 4.8577695 8.005334 -4.728609 16.88817 5.6128793 0.85327184 -8.937025 1.5611407 4.4821577 2.0709481 -4.8186474 -5.4902453 -0.7859373 6.1672244 -11.712857 -0.4056626 -6.7770424 6.263467 -3.6132162 6.1761556 -3.593698 9.425473 -5.027165 1.8492272 -9.103667 -4.4304094 4.809387 2.9576604 5.180955	N(6)-(dimethylallyl)adenosine 5'-triphosphate is a purine ribonucleoside 5'-diphosphate that is ATP substituted at position N-6 by a dimethylallyl (isopentenyl) group. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It derives from an ATP. It is a conjugate acid of a N(6)-(dimethylallyl)adenosine 5'-triphosphate(4-).
124079389	0.8322627 -0.1618501 -1.7053226 4.3572598 -6.9780655 -0.41904062 2.384242 -1.9361327 -2.4846356 10.80678 2.3328514 -2.2661526 5.485889 0.5813974 0.92735285 -0.6980746 4.7446632 -2.5643594 -6.5799446 2.804283 -3.6537342 -1.2303708 -1.5692638 -2.6954896 -7.7125297 2.5417817 -1.8088412 5.857475 -0.71754175 -6.3338284 -5.6075096 3.2941096 0.25407356 8.446808 3.3848748 -1.2265073 2.2574298 3.4221761 2.4675941 4.1946917 -2.0263915 -2.6966379 3.2654233 -0.28343284 -3.36297 -0.22679861 3.6954112 -6.1844273 -8.210314 -4.6442037 9.202755 0.558085 3.8096938 1.7321708 5.8928566 10.340516 -2.0581334 2.502773 1.1561657 -3.7358007 4.419836 -5.675549 1.7435575 9.918196 -0.5823358 2.38456 2.2566085 -0.9922795 1.8144308 0.79430246 1.6658468 3.5277863 -9.226037 1.4491595 -3.6732497 -0.27328777 1.0635492 -0.75560635 4.673421 -0.59828794 -0.1556504 0.4252091 2.473162 5.130614 0.104252346 -2.4049885 4.5938444 4.774335 5.628184 1.7638841 -0.70551586 -4.9147186 0.30972582 2.2737856 -5.1336703 1.4973834 6.9775696 -3.7537112 0.97133803 4.6274805 8.07266 1.3873179 0.23493543 1.5524064 -2.5072865 0.47330076 -0.42676872 5.8443413 0.8820999 9.906852 -3.4581354 3.5349112 -4.9379754 -5.2999625 -4.1891713 5.8000607 -2.9922984 0.07340917 1.7276206 0.9454837 -1.0413895 -4.231068 -2.6936247 -3.2635815 -1.8643713 -2.4588852 4.685911 3.9574666 0.83984625 8.532748 2.1883335 -6.2307143 -5.9196377 2.1641219 2.6531527 -1.0286634 1.2120448 0.21778955 3.0401087 -5.4091916 -3.2500494 5.669349 5.617995 2.33931 4.4192586 -6.867015 -4.7247906 4.8907614 -2.3545237 -0.88374126 -4.049487 -8.024649 1.1569387 5.30554 2.0841117 3.0295594 0.040750533 4.3933086 -0.36576274 3.5682144 3.2716382 1.0231856 -5.3229074 3.7045476 -6.2927527 -0.7920658 8.201597 5.90957 -1.2538738 -2.8557928 1.3709965 1.5591009 2.363019 1.777639 4.8474464 -5.6517887 8.914401 0.7421777 -3.1335258 1.8489542 0.07287443 2.524424 1.0972687 -2.498893 0.8592192 2.325181 -8.522267 2.7979996 3.1114624 -2.3151197 7.224762 2.4720352 3.672809 -3.85808 6.0625873 3.673983 5.8185205 -1.6600125 2.8351 0.95946556 -2.015764 1.110022 4.6590114 1.0861547 1.2365522 -5.4179335 1.0280745 -3.2319298 2.2653608 0.5730939 2.3659909 5.9544635 4.8370285 3.6167123 8.468708 6.1160398 -5.7295647 6.1850514 4.819543 4.6798263 2.3039103 -6.3841257 -0.37612134 -0.5781761 -7.806017 -6.081116 -1.953508 -0.658189 3.4519415 3.418721 6.9727154 9.702461 0.9104009 -0.908741 2.5526795 6.220329 -2.8206139 -0.3376376 -2.5448365 -5.233774 2.0649796 1.5323384 0.97794604 2.0446877 -6.0652437 -2.057482 1.5072521 -2.8069382 -6.4925814 -1.4470651 1.1998098 4.118413 6.820322 7.7164993 -2.6276033 3.1795855 -0.091919675 -2.3452451 0.60124844 1.9057992 -0.2647232 2.8454368 -3.7078385 -5.538781 1.8217709 -4.5219216 5.527694 -0.5583699 4.459905 -2.521675 -4.004951 1.8448871 0.6931046 3.277398 6.131284 -5.219594 -4.1238914 5.0981216 -2.1287198 -3.869132 -5.451973 -2.695814 -9.020682 -2.3274236 2.899138 -0.91841793 -2.6156964 -0.79805034 -1.138158 6.8653355 7.461776 -1.364948 3.4227426 -1.9622682 -0.120675474 -3.8298013 0.2900916 11.587792 10.366096 -2.2512994	Alanine-d7 is a deuterated compound that is is an isotopologue of alanine in which all seven hydrogen atoms have been replaced by deuterium. It is a deuterated compound and an alanine.
71464662	-1.1340433 5.94939 -0.4675964 -9.109055 -1.4814277 -10.815376 -3.2911012 3.7516265 -7.071111 1.6060236 6.0695553 -9.846488 1.2347443 -0.6100528 -0.98128045 -5.4322224 -0.60303867 -1.0212233 -9.617597 5.710711 -9.365119 -5.331901 -2.2032669 -8.583801 -3.092076 1.7707374 3.4707122 5.2877107 -4.624785 -8.022815 -0.63619995 -5.0174685 0.6964992 6.8798714 2.4912376 6.197512 -0.07499473 4.886842 0.7406885 9.603363 -4.0219793 0.56603104 -0.8728194 -2.8707898 -10.7070055 -2.0209296 2.2398171 1.499857 -3.6002355 7.5696354 7.799898 3.52704 0.41447115 6.1742387 3.4500158 -0.90444857 3.29349 -0.3735466 -2.5500846 -2.3979325 -1.3430213 -5.6862264 6.5357895 7.031671 -5.175696 5.4578047 4.6104956 2.4057798 0.050716862 1.9499652 -0.044851035 7.187521 -7.9609866 -0.175037 -3.8157096 -0.74768734 -4.8092213 1.7941527 1.5013205 8.231166 -6.2657394 -4.4130588 -1.6051846 6.133876 3.865502 -4.310372 1.1589468 3.2976825 8.332575 -0.3366347 -0.69140106 -1.8450564 -1.4691639 4.3665504 -0.25359744 3.198491 0.12321736 0.37828887 -7.3088818 1.3878435 1.7053213 0.98925805 -5.284671 -5.6885166 0.31302875 -2.51349 -2.7930524 -0.9644586 -0.88003635 5.5610437 -5.2156663 -7.2514687 -9.066471 -0.06396891 2.3146544 -2.8355331 4.4869437 6.801124 2.8050084 7.1416445 2.6367397 -0.3668729 -6.660043 -0.7716655 7.2180886 -8.350833 9.808038 11.768252 -0.15192772 0.66032994 12.5537815 1.332071 -8.419172 6.500231 7.679121 -0.960375 -3.7487833 -2.5746765 12.237946 -0.35082892 -2.6550632 -2.1479695 1.0717071 7.1916533 12.488723 -13.179051 -2.2038233 4.0056853 -6.9921064 1.4738568 4.9446754 -3.9632943 -10.546962 3.6357825 -0.9583649 -0.19273221 7.3669124 4.1631494 7.6203403 -5.9673724 -9.532949 0.33846527 -4.1095667 -7.6539454 3.8588235 -6.9822206 14.782315 4.843808 -5.4503684 -0.34437507 -2.4719949 5.5431814 4.06155 1.8156555 -0.53310287 -4.9422235 14.297061 9.006274 -12.876535 -13.451982 9.397758 -2.0518904 -7.570225 3.9504073 8.528551 4.2742043 -6.130706 2.6105757 3.1324673 6.0758705 9.399879 5.7619066 2.1717088 -6.9206166 -3.3502593 -0.095250145 4.975365 4.038175 1.534688 -2.7800994 -4.779747 -6.264559 2.4208298 5.629851 -1.0355994 -2.3495662 5.8374653 2.1645377 7.121632 5.3827724 1.9678905 3.2795165 2.1244779 -0.5140975 5.286007 3.5371218 -9.24878 -0.067782484 4.71716 -1.0274749 0.16212109 -0.023444325 -7.117355 3.021691 -13.193605 2.0635657 -0.42172945 2.6605039 -7.1419125 4.0418234 1.4808493 6.283254 -6.18554 -4.9044085 2.75848 2.6046484 3.6930778 -0.6332351 -1.4190483 0.2078276 1.9839575 -0.0454776 -0.51930076 -0.79169714 1.7516949 -5.7724075 -0.26300582 -2.3385136 -7.397262 2.74119 7.3735685 5.5875587 -0.7774159 2.673148 -4.6238093 0.099639684 8.631731 -3.414514 1.7906462 -2.648876 0.9527432 -6.5059614 -3.9800694 1.1496593 -0.493931 1.0905609 2.8872085 2.9647613 6.5082517 -2.3556943 -1.2863499 -1.3664516 3.3488822 6.3719306 10.1922 -3.2665792 -0.32802007 2.9732187 -2.4107673 -2.094765 -8.158411 -1.5258311 -1.5088887 6.313489 8.712324 -0.42159995 3.2089314 1.1264032 5.579666 -1.989552 11.510252 -1.1207592 7.1096253 -5.832305 -2.015088 -8.346607 1.0066878 0.26912248 4.0541415 5.023875	Glu-Ile-Phe is a tripeptide composed of L-glutamic acid, L-isoleucine and L-phenylalanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-isoleucine and a L-phenylalanine.
579061	-1.9913383 3.3572989 -1.7528278 -1.1472301 -0.2321898 -5.5754323 -1.5731981 3.5778286 -0.6226363 0.70850605 0.9439659 -3.4131987 1.2402027 1.6305375 0.39854807 -1.6402099 2.1766748 2.1445045 -5.494432 2.8365464 -2.378652 -2.6759412 -0.6557279 -4.582476 0.33542728 -0.16795214 0.22711179 4.213786 -2.631447 -4.3402185 -2.1999722 -2.889337 2.5728948 3.1301913 0.7867074 3.5443835 1.3716698 3.244731 -0.057889313 3.1705227 -1.0423617 1.4860073 0.41830605 -2.1390092 -4.321921 -0.8773161 2.1468325 0.8691614 -1.4057221 2.6143365 3.7426782 1.0565602 2.3587632 3.3985147 -0.023408405 -2.268608 -1.4364324 -4.0046263 -0.99900275 -0.4138704 -0.9670044 -1.5319078 0.71515083 1.2763973 -2.64279 1.250159 0.37896284 0.80687696 1.6066585 0.89404464 1.4614913 2.985644 -1.7541885 0.52313656 -1.5291706 -1.7386053 -4.0028863 1.1010189 2.2779021 4.3828573 0.4199062 -3.1181927 0.44841442 2.173864 -0.57019395 -1.3158138 0.93302774 1.0336655 2.507188 -1.4720137 -1.1487417 0.13173136 0.4654023 2.4766097 -0.27520734 0.49442676 0.70504117 -1.3532553 -3.7673104 -1.5163782 -1.8231968 -0.6344991 -4.019061 -2.7146528 0.84470195 -0.26968572 0.12754808 -2.8677442 -0.014411181 2.9182494 -0.4680828 -3.2127042 -3.706266 -0.7895147 2.434753 -1.4261498 3.902923 1.6997755 0.59014654 4.1415806 1.4734561 -0.9539622 -3.2309783 -1.3913015 2.9149265 -3.0436032 4.5300994 4.0249333 0.7821268 3.048316 4.9011674 -0.19333242 -4.6537533 1.9499829 4.5972557 0.9802314 -0.5716162 -1.5565106 5.4694867 4.7460556 -1.3858492 -0.6843432 0.2940738 3.9524064 6.3674607 -4.939713 -1.4656594 2.60464 -4.023051 1.886572 3.3243504 -0.7591131 -7.8631115 -0.053942543 -0.14328212 -0.2778749 4.7527328 1.0306771 3.8012197 -3.8036747 -3.7274077 1.2304884 -1.9361708 -3.062625 2.5213623 -4.482282 5.552863 2.6627002 -3.6931627 -0.69656277 -0.2943904 0.17701542 3.4901617 -0.24641259 0.86816293 -1.3287823 3.9422796 2.1477425 -2.2048824 -1.6844213 5.076342 -1.9865172 -3.7313514 0.35432303 4.062208 0.033697605 -4.4672666 2.1481137 -0.38920152 1.1991134 6.34935 1.7276795 0.6178885 -1.0901823 -3.800775 0.4777643 4.085375 1.3373165 -0.37824705 -1.6711818 -2.990519 -4.914307 1.955659 2.6974413 -0.45666522 0.5554447 2.1647646 -0.46623296 3.6128442 2.8560476 -0.11001476 3.704703 1.5847853 -1.4016469 4.741362 -0.31195474 -3.4314675 -0.22854665 1.4339857 -1.6386812 0.61510867 -0.60814196 -4.7283216 0.7761677 -6.321241 0.7880436 0.77021813 0.78240377 -0.647588 -1.3277473 0.916926 3.3702307 -1.3849455 -1.7128841 -0.85646516 0.3070687 2.0241659 -0.06066674 -0.7157413 -0.81769896 0.9764098 -2.0849183 -3.00702 0.037073262 0.09758879 -3.6486554 1.9244187 1.0506297 -2.6227858 1.6580211 4.5751424 2.8876684 -0.6224368 0.11513381 -3.212012 0.5348213 3.6436315 -3.7764502 0.1682424 -3.1285937 0.011138767 -3.5197103 -2.237599 0.3674815 -2.8397977 0.002537936 0.75493187 -0.22150475 1.196367 -1.0113695 -0.060142033 -0.090535834 2.166123 5.5583367 4.1736584 -0.04735858 0.9294803 0.65375257 -1.7908328 -1.1356287 -3.938658 -1.8152871 -1.2143143 1.3395011 2.1979558 -2.692326 1.0231946 -0.2116381 3.6756506 -0.8191012 3.843984 -0.15844615 4.131975 -1.9949309 0.28428888 -2.8714674 1.7304901 -0.9294152 2.762978 3.5164127	4-(6-hydroxypyridin-3-yl)-4-oxobutyric acid is a 4-oxo monocarboxylic acid that is succinic acid in which one of the carboxyl hydroxy groups is substituted by a 6-hydroxypyridin-3-yl group. It is a monohydroxypyridine, a 4-oxo monocarboxylic acid and an aromatic ketone. It derives from a succinic acid. It is a conjugate acid of a 4-(6-hydroxypyridin-3-yl)-4-oxobutyrate.
70410	-1.3968314 3.5020657 -1.4453106 -6.356921 0.15950254 -8.406578 -2.2707672 3.0594358 -4.4281206 0.6801877 4.4370694 -8.304105 1.1516856 2.6787682 0.29123324 -2.4036996 -0.7638558 -1.0147548 -8.635144 3.8302267 -6.9355154 -4.7538047 -1.7470669 -6.612382 -0.96881807 0.14274453 1.7282678 4.9567475 -3.6848166 -4.8125076 0.50343853 -3.381684 0.7810669 3.7334366 1.8244628 3.8860848 0.19982171 2.218405 -0.58395946 4.934593 -2.0427926 0.14818239 -0.24235734 -2.864952 -6.7828093 -1.8853034 3.1323488 0.51965964 -1.5039737 5.869947 5.5684443 2.4300294 0.33272237 3.6100473 1.2362509 -0.24529043 0.75876117 -1.3767521 -1.9846321 -2.2007594 -2.655557 -3.8511398 4.3075414 4.397708 -4.0263257 3.489192 3.388326 2.1269999 -1.2507057 1.8674313 0.6619546 4.868007 -4.789075 0.33860606 -3.4262874 -1.4173508 -4.0381784 2.5571237 3.054265 6.834929 -3.5674214 -2.3106732 -1.1644247 2.8806787 2.7101543 -3.307331 0.8650801 1.5952168 6.6278343 -1.1747859 -1.3466753 -2.951435 -1.5574114 2.01214 -0.3449002 2.4013495 0.24101873 0.6983626 -6.7534995 1.6884636 1.4831555 -0.39493376 -4.384396 -3.5718105 2.3719678 -1.5506837 -1.9588716 -0.7514987 -0.55125856 2.252788 -4.1585784 -5.575008 -5.510332 -0.12381309 2.3938835 -2.4405382 4.1322885 3.2084162 1.884316 5.5648975 1.0895548 0.31398726 -5.133832 -0.12540308 4.6361 -6.0542884 6.3547335 9.199331 -0.32806486 -0.09788289 8.83241 0.8739608 -6.504758 3.4234827 5.4554477 -0.03613107 -2.9900348 -1.7309501 8.017999 0.44070053 -1.9520456 -1.3400867 0.09459718 4.816682 9.40846 -9.44151 -1.7596226 2.8975012 -6.059981 0.6935705 4.6015477 -3.5936036 -8.464247 3.441049 -1.4260888 0.040454745 4.461433 2.9223385 3.0445569 -4.6057515 -4.4937415 0.10866816 -2.2836916 -5.8560777 3.1934233 -4.721112 10.885156 3.1840668 -2.5852122 -2.3840618 -2.275846 4.173373 3.6805725 0.4938028 -0.22196667 -3.9281957 9.208094 4.6270614 -9.423741 -8.082863 6.9084387 -1.8207731 -6.0040975 1.0905526 5.835899 2.6823015 -4.4072742 1.6747755 1.6885352 4.7331157 7.131282 3.5502584 1.672324 -4.81489 -3.1854653 -0.12405646 2.824727 2.157605 0.8680733 -1.9023602 -2.4651167 -5.861325 1.1826673 3.3046072 -0.084548295 -1.1928855 3.4348414 0.22050117 5.994994 3.1011167 1.1396067 1.9317168 0.21857771 0.028102353 2.2187507 2.8626835 -5.166631 1.2771959 2.313889 -1.4985678 -0.20298652 -2.4188955 -5.362488 1.0240244 -9.187912 1.1032289 0.31888273 0.88577086 -4.7467732 2.4962258 1.6511267 6.501513 -3.512022 -3.255412 1.2565665 1.0850224 1.2202094 0.097888336 -0.39105976 -0.75850224 0.65887874 0.16622604 -0.06977885 -0.58649415 1.9638569 -3.3401704 -0.41836116 -1.1466066 -4.5832767 1.9404793 4.225207 5.0787992 -0.52199924 2.5668454 -4.2292314 -0.34890276 5.2721663 -3.2523322 1.1383512 -1.310985 0.60715497 -4.3229003 -3.2269125 1.6365284 -1.3696328 0.6794948 2.5330853 2.336343 3.7599099 0.028752625 -0.119616926 -1.6911271 0.25912052 5.904515 8.402631 -3.0228097 1.6682272 3.7424135 -1.3233595 -1.327889 -6.9976377 -3.0223057 -2.4659033 5.583075 6.6908517 -1.7107252 2.0403366 1.1411283 4.8024144 -0.38158405 7.284149 -0.057608634 5.6365356 -4.599817 -1.8806179 -5.8253784 1.2451782 -0.15020335 2.337651 3.034561	Leu-Tyr is a dipeptide formed from L-leucine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-leucine and a L-tyrosine.
439824	0.9354185 2.0271118 1.3412627 -4.5486827 2.5304294 -5.457754 -2.0508394 2.3327384 -4.1386156 2.2194488 5.3016276 -6.26129 1.0604613 1.3585614 -0.9370638 -3.772894 -1.7845354 1.3926122 -9.200671 1.1415155 -3.9093199 -5.3890967 0.3626993 -5.917011 -2.5621104 4.3605895 0.027641911 7.4929776 -2.9509094 -7.16028 -0.72573614 -5.916274 -1.874496 3.4104598 4.3509665 4.7182097 -2.8565784 10.423544 0.7591262 7.1650248 -3.5960257 -4.0338945 -1.6514457 -1.7664022 -8.627657 0.9387016 1.0729023 0.2572077 0.038532034 2.6993492 5.99175 0.848323 5.270562 1.5626452 5.2913804 -3.7674408 2.7819822 -1.1520302 -1.5554578 -2.864761 0.021183461 -6.8963757 2.6119852 6.6908154 0.8767351 2.355983 1.4714361 -0.6477631 3.5170562 -3.0006127 -0.06717639 1.9991212 -5.3371897 3.3456655 -1.4929906 0.8265766 -4.499417 2.4601445 0.95801735 3.977372 -3.631319 -1.4658552 -1.6112369 4.432789 2.167017 -1.4182333 2.4299526 3.2274554 6.290403 -1.662331 -1.2257248 3.2147129 3.4053926 0.049833342 -1.6085722 1.8637897 3.1981344 0.495194 2.6479888 2.524233 3.23389 0.8821068 -1.8922092 -1.4025164 -8.404056 1.7199564 -0.45882452 -3.2921145 2.4590468 7.4407544 -5.0708756 0.52640235 -7.622273 -1.0800351 2.4087389 4.2077427 0.5422827 3.355372 3.1510031 3.883741 7.905282 -0.54141015 -3.2808514 -0.8069076 1.2939739 -12.81313 7.991161 10.159354 0.5186261 5.0082617 7.29522 -4.235137 -4.367231 2.8736649 4.0422173 1.0022517 2.0304646 1.0586408 11.115704 1.0514514 -4.913681 1.1823725 -0.28442508 3.227353 8.908565 -9.399 -0.43909034 6.1571116 -4.5468144 1.0190564 2.0598803 -0.09227924 -9.38622 1.3175123 -2.9260876 3.0070639 3.502562 6.267882 10.679971 -1.2620529 -7.182287 4.5793843 -3.2734473 -6.535205 4.5064 -2.9422412 3.6780338 7.485101 -2.7095373 5.5942917 4.6244287 7.944855 0.19375736 4.453852 -0.34747812 0.21101302 11.786707 4.0230823 -6.9530134 -9.027943 3.4252305 0.98077965 -4.3618264 -2.5156631 5.0354915 1.9396458 -6.781625 3.2398357 2.2022126 5.8016233 6.571288 10.994885 -0.18213606 -1.7838116 -0.9720684 -0.34446484 1.7363502 5.557515 2.715525 0.43768668 -5.0952287 -1.1547104 2.0244758 1.844937 2.3665843 -1.7156953 2.0382867 0.15609285 2.7292824 2.829048 -3.3150697 -0.5438577 1.4858489 -3.9109402 -0.33867282 0.7844165 -4.170575 -0.60258937 6.200811 -1.2297199 -1.5010432 5.1407914 -4.246499 2.8529792 -10.72802 -0.42299056 -3.2358568 1.297223 -3.1974812 2.6817856 4.4582877 3.3078032 -4.2421417 -5.722066 4.2476177 1.6868842 8.079149 -0.95758146 -4.274986 0.26327246 -0.2972906 0.8705825 2.2277148 -1.8394235 2.6080399 -0.23263738 0.24288213 0.9548512 -2.7333958 2.4615188 3.6866326 3.188085 -1.2136934 0.66597766 0.560549 -0.71660507 5.2674065 -2.4962208 -2.690215 -3.5821671 3.7878172 -5.020538 0.050949514 -3.8983493 5.6270804 2.2805934 0.61569184 -4.0223265 5.6196256 -1.8318722 -4.0046897 -1.374352 4.89669 5.2775755 3.1505044 4.686885 -1.0560831 -2.4631765 1.777201 -4.8820896 -3.6492887 -0.58298373 -1.9455785 -0.038309216 4.7391763 2.9673824 3.7670496 -2.87677 2.5634143 0.09238477 9.021085 3.6338017 4.8735356 -3.2545736 2.3983946 -8.307461 -0.33458298 3.1830363 4.028449 4.3204513	O-octanoyl-D-carnitine is an O-acyl-D-carnitine in which the acyl group specified as octanoyl. It is an O-octanoylcarnitine and an O-acyl-D-carnitine. It is an enantiomer of an O-octanoyl-L-carnitine.
44178664	0.80456215 7.7630363 -1.8952606 -4.5444775 -3.887323 -11.953505 -9.648284 1.9420223 -2.84661 5.722507 10.029259 -7.2238283 4.1599674 8.053758 3.5077863 -1.5177897 3.6602747 0.11091995 -13.234184 6.83222 -6.105939 -8.352332 -3.9943874 -7.8854694 -4.8592544 -1.1290537 3.1775637 13.696007 -1.9828855 -6.8521476 0.98659384 -4.7789187 0.22318298 5.569111 8.0213375 2.3859966 3.0998614 4.0235224 -0.68080556 0.37619758 -4.102077 4.4108024 4.519314 -6.1692104 -3.0233958 -5.33567 4.3932085 -2.4017403 -2.3336318 6.4240203 11.930338 -0.90849423 3.3592706 1.6406611 2.0339417 0.10295206 -1.8918867 -0.99867594 -1.3579364 -0.90202236 -0.72082585 -2.182308 -1.666654 7.221934 -3.7405465 3.496812 4.0557146 1.785001 3.3948548 -1.7361264 0.7772275 6.498389 -6.8478875 1.617397 -2.4157665 -4.2006917 -9.745247 9.3983135 6.1571894 9.384352 -3.0679526 -3.6835554 0.76492506 3.8417962 2.3879216 -6.9404655 0.4153195 -2.739835 12.800438 -4.730286 -0.22231857 -4.7636356 0.13007638 3.9087348 -3.1952865 0.9791783 3.258645 -1.318232 -7.5647855 -2.425012 2.8939257 -5.4250264 -7.814627 -3.3015974 3.8663208 1.688437 -3.0516014 -6.921613 -1.4789071 3.8979807 -4.4072175 -5.3840303 -4.839537 -0.91492474 8.290552 -2.858175 0.7020886 4.381024 4.650512 5.943001 3.2956648 -1.2964705 -4.0232644 -3.668136 7.937037 -13.054838 11.645421 9.718602 -2.7338252 5.3277607 7.0879073 1.1104207 -12.44262 4.5699635 10.518273 3.6134727 0.23619463 -1.710017 7.3880444 7.803975 -1.1883237 0.03947682 -0.9841955 4.8429995 10.477842 -12.216629 -2.9094791 4.7777805 -5.3974743 -0.69118553 3.7738466 -3.6095595 -11.888623 3.37657 1.4920166 -1.2290471 6.078052 3.2316499 5.144531 -7.6488843 -7.384719 0.9388021 -2.050212 -6.370739 2.6615105 -3.1661758 13.363792 7.7216496 -8.639112 -3.225645 -0.2443794 6.7103 5.2071505 2.6484246 -0.31017745 -3.565985 6.549171 4.539662 -5.2618914 -0.9658803 3.913092 0.5715134 -10.497195 -1.2264001 3.5868735 -0.55151 -8.313803 2.3669195 -0.111725345 1.7880605 7.764115 5.2611217 3.8534524 -1.9992304 -1.1013341 0.02643191 9.945908 1.0771247 1.6439853 2.890525 -0.44834018 -5.6293483 3.3282762 7.514476 2.0098732 0.39120173 2.5840678 -3.177062 6.2710686 3.7019231 0.8604686 1.3972319 0.9702482 -3.1415472 2.741935 3.9547553 -2.7529707 -0.75901175 1.4106227 -2.2863593 2.5483828 -4.636625 -8.627846 0.35946387 -7.636845 -0.3152074 -0.23934554 1.8775437 -1.3868316 2.7825222 5.109552 9.836933 2.2895877 -4.09061 1.3356633 0.32005352 1.4911387 0.16355015 -4.05908 -5.517786 -2.3090951 -2.3117807 -3.3325658 -0.47980535 -0.017451912 -2.583669 -0.5170256 0.9652838 -6.621735 -1.978737 4.837054 6.0241575 0.2555933 2.8376935 -1.7172594 2.2608483 5.716566 -5.408707 -0.10381207 -1.833737 -2.2722883 -3.2870002 -5.7246895 -0.5179816 -6.8522625 -0.3092646 2.1262918 -0.24927482 3.5744417 0.725157 0.8875275 -4.111301 -1.4763048 7.382254 8.517261 -1.3368398 2.0974114 2.7906432 0.5432499 -0.7162886 -10.257746 -2.5499747 -2.995721 7.8212028 5.200692 -3.1887848 -2.176326 -1.490273 5.19213 2.748308 2.5767272 0.0355663 9.725278 -4.2401075 -0.012970109 -11.392943 3.0402827 -3.6927626 1.0198 6.3297153	Brevipolide A is a pyranone that is a carboxylic ester of trans-4-coumaric acid. It is isolated from the whole plant of Hyptis brevipes and has been found to exhibit cytotoxicity against HT-29 cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a member of phenols, a member of cyclopropanes, a cinnamate ester and a member of 2-pyranones. It derives from a trans-4-coumaric acid.
10230777	-3.6417415 8.872155 5.427512 -0.71228373 0.7687912 -25.33184 2.886587 -0.78608125 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.500392 -10.976693 2.816549 3.4184935 7.470147 2.0028825 -7.3593216 3.055158 -2.343244 4.1032004 11.104006 21.169403 0.19313943 -6.79157 12.531483 3.3900175 0.27957863 -14.058364 4.786516 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463825 26.483078 8.889222 -3.8604295 12.765242 1.8578576 18.888319 0.13692938 -4.987327 12.330558 -4.583943 -3.1429791 5.6783204 -9.356169 1.5735579 6.6827927 -7.780188 -0.2158545 5.5155535 5.3411765 -1.6555718 -9.703211 1.2744743 6.075592 -12.320818 5.235711 0.20912445 -8.515176 -20.865133 13.982514 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194477 -0.50835365 -0.63993907 4.3442273 -1.9256668 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918538 -17.53771 -0.68950176 11.661287 5.1059155 -1.4943489 2.90046 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.9877646 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570824 10.235924 -0.11029601 5.890707 -15.353362 20.516405 26.683113 5.5546026 6.6991653 -4.364279 19.973495 17.067009 -10.59051 0.043942742 5.359038 5.687135 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367555 5.114836 -12.43861 5.0127115 0.21614589 7.2066507 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594612 -0.10320934 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.97272086 16.554815 16.061743 -3.8279228 -2.1670516 -13.540986 2.7911217 -12.452092 0.31195474 1.35331 -4.8303947 4.324677 -10.554864 4.408814 -1.2951686 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937423 1.545279 2.6700692 2.857987 1.4173591 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276876 -2.8442123 0.7935835 -0.20725223 10.26616 2.808643 -2.8236966 -9.599147 -4.775314 -6.6017227 10.4386015 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.9847477 12.499077 -5.117874 -12.324971 -11.976736 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162159 13.570319 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471718 -1.0291195 -2.8568513 10.682804 3.3170166 1.9003752 -8.680937 -3.494672 -2.4131582 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934175 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.244109 9.2020035 6.9119062 12.634853 -2.559824 1.4023806 1.0362087 1.3544112 1.3557961 19.317888 18.253464 -1.7847242 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369173 12.695848 -11.488305 -7.423477 -4.9910636 15.461267 4.7435975 6.320052 -7.491458 22.012423 -1.8381581 5.521445 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
82267	-0.6853687 0.48237464 -1.7241352 0.56559265 0.5529624 -1.9849553 -1.3047493 0.7513547 -0.031455897 0.5478341 1.4567338 -1.9824115 -0.678908 0.35047266 0.66741633 -1.864348 -0.41457015 -1.1651706 -3.5933554 1.7000865 -1.937514 -0.96328896 -0.13344923 -0.58433384 -0.27553043 -0.018140107 -0.8152945 0.26653576 -1.7257313 -1.139084 -1.0546093 0.07284726 0.572766 2.9044628 0.5118322 0.46722785 -1.5184087 1.0044404 0.58240414 -0.7775568 -0.43617117 0.55336803 0.22531778 0.89077294 -2.0847483 0.09451659 1.418952 -0.8884846 -1.4805467 1.0832905 0.024048783 0.9606454 1.0296009 0.81905425 -0.9305562 1.7206098 -1.3196112 -0.42415002 -1.2064854 -1.8682402 0.74365306 0.15044352 0.50972044 -0.5061536 -2.6641726 0.73714685 0.89511794 1.6826653 -0.49418515 1.1455405 1.0713018 0.04327157 -1.3122844 -0.8082755 -1.1523412 -1.4779129 -1.4884956 1.7035544 2.4497051 3.2152088 0.5670841 -1.0529535 -1.1051402 1.5728996 0.26810262 -0.43077683 -1.4698594 1.1128545 1.6932424 -0.02936785 -1.0762482 -0.92054105 -1.7824376 0.94259095 -0.80227375 0.36521447 2.4638708 -1.6950412 -0.931338 1.3246624 -0.5812658 0.22281383 -1.3641316 1.3020247 0.93419886 -0.647669 0.40087938 -0.7893883 0.19640553 0.44318497 -3.118998 0.7037252 0.09157234 -0.56710756 1.2024962 0.63606 1.2368743 0.38773546 -0.52159077 2.7827072 1.0263917 -0.88695455 -2.2130532 -1.6118555 0.74194753 -0.27730775 2.3874707 -0.276825 -0.08873888 0.89102924 1.8048913 -1.0044514 0.13396603 1.6733572 0.92115533 -0.39841717 1.4588404 -0.9041437 0.7873499 0.73223203 -0.47224537 -0.46588224 -0.054430433 -0.24752387 2.8162427 0.39836067 -2.2510796 2.4209561 -0.68742114 -0.73639953 2.16675 -1.3182087 1.1393696 -1.1552371 -0.937716 0.8916505 1.5080552 -0.17975083 0.12777835 -0.2569737 -0.016871214 -0.8763754 -1.7577357 1.5711609 1.0672749 -2.0271654 2.2980132 0.76923054 -1.1466646 -0.8699559 0.7281535 0.044675834 1.8098038 -0.12428107 0.64511096 0.40244752 1.8780156 1.1326455 -0.20359044 -0.6125082 -0.0038270503 1.3539107 -0.9360683 -1.0520582 0.8594632 1.8256341 -0.24602157 0.49246553 1.3470643 0.29363632 2.3639648 1.1723298 1.4584736 0.49056607 -0.5258666 -0.44808117 1.4103652 0.14264195 0.021253392 -0.817675 -1.2807777 -3.4582317 1.8333364 1.6012132 0.72491753 0.7843754 -0.084137544 0.1631847 1.0127336 1.8735881 -1.1789163 1.532496 -0.10227452 1.257528 1.4587929 0.5684384 -0.032618843 0.8255731 -1.2727683 0.10156363 -0.26836294 -2.2317758 -1.6508427 0.32366312 -1.1806282 -1.7439167 0.13895518 -0.6948952 0.7200637 0.31763333 0.24184395 3.5700197 -0.28899506 0.8436675 -0.28096417 1.2923769 1.1707226 0.5612278 -0.43007666 -0.2626969 0.4716809 -1.2361525 -1.0022883 0.63768935 -1.4741442 -0.45957515 2.5751812 -0.74714804 -0.6131443 -0.70261455 -0.17159766 0.63430846 1.3051252 0.9610375 -1.598806 1.0628763 0.13354936 -1.4490743 0.6752651 -1.0468432 0.4302467 -1.0396315 0.37881553 1.0841166 0.6114 -1.9075344 0.43146038 1.9691589 0.49170935 1.4818028 -0.09814888 -0.11079704 0.54380584 1.8505958 2.2541633 -1.4646885 0.564931 -0.19736171 0.99714506 -0.8965037 -1.1424936 -1.8306024 -0.6646576 1.3380992 2.8254962 -2.5624123 1.6140872 0.9338505 1.1559051 -0.09788167 2.7140157 -2.2192547 1.2557075 -0.5238043 0.21615756 -1.1467438 -0.09332153 1.2181423 0.9140815 0.4773678	Sulfamide is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to two amino groups and by double bonds to two oxygen atoms.
51351707	-0.09660846 0.6977196 0.6297475 -4.1328473 0.14344585 -3.0263894 -0.9237151 2.4745514 -3.482407 3.4871182 4.808762 -4.380384 1.520668 -3.8604164 -0.40958253 -2.8206108 -2.449914 -0.91369367 -3.76787 1.6032475 -5.5058165 -4.3171597 -4.3947024 -5.7781386 -1.4117156 3.0052385 2.9481444 2.056518 -2.3480859 -5.7401996 -0.63245124 -3.791792 -0.6256407 4.7394185 2.5920198 2.888168 -1.4535813 4.861886 0.96754426 5.181805 -2.9607615 -3.064435 -1.6840494 0.524825 -2.7422938 0.7378675 1.1493243 -0.33778527 -2.906932 3.827355 5.4432993 -0.13431671 2.614055 2.5461705 3.80229 -1.2958798 2.8181264 0.96199745 -1.4984663 -0.89996153 1.7517421 -1.7364639 3.345029 2.902781 -1.2202796 2.0434148 1.8905035 -0.42373466 -0.15516475 0.23010483 0.8974211 2.0152323 -4.876944 0.5316703 -3.4053183 -0.49122408 -2.9999197 -1.4322215 0.45238924 3.7972069 -4.169744 -3.2419882 -2.3809009 4.0826883 1.6657674 -3.3952096 0.9169185 2.7705374 2.1765194 2.204862 -1.1645889 2.5686128 -0.86129206 2.7873945 -1.4524857 0.97049975 1.082645 -1.7754881 -0.2544002 1.4939642 2.1460574 1.4953026 -2.6857877 -1.3025782 -1.0986931 -0.7969141 0.011509091 -1.640686 -0.34911174 4.4658384 -3.8685558 -1.0363573 -3.8330042 0.45968446 2.4906838 -1.7035103 1.3271452 0.9937235 1.1313705 3.2344456 3.867008 -1.1587853 -2.1922884 -1.3626459 1.1226164 -3.8386233 4.922791 4.340554 0.3295573 2.5675504 4.9533706 -1.2551271 -3.0565932 3.4241774 0.13521288 -1.6677151 -0.34541246 -1.5048507 7.0721006 -0.6649587 -1.2538537 -1.5693866 2.1216292 4.0875535 4.744211 -5.334669 -0.372422 4.389908 -3.4789414 0.9121296 -0.051960997 0.8026126 -2.5720801 0.80465275 1.0284903 -1.1329069 3.984358 2.3666406 3.0588224 -0.25484288 -4.8362694 0.4678069 -2.5604506 -3.4895837 3.5215468 -3.9033604 3.9334605 3.4449022 -4.58654 1.0695164 -0.39838204 2.8994653 0.41908848 -0.50090474 0.94252825 -1.9455982 6.004178 3.9312615 -4.4513574 -7.345015 4.337668 0.34965912 -1.1619471 1.2805276 2.245858 0.68319637 -2.8495576 0.5743451 1.8780097 3.3441808 4.354714 5.3800354 -1.1473067 -0.83540857 -3.916265 0.90291333 0.7646991 1.3043724 2.3911314 -0.47338212 -3.8793836 -1.7079436 1.9747293 3.8809075 -1.6621953 -2.1718235 2.190146 1.3971097 2.096185 2.695589 -1.9201486 1.1450212 0.8519597 -1.2124913 1.9755809 1.4632969 -4.1217523 0.48263082 1.5522342 0.53745174 0.7721608 2.2168047 -2.2325034 0.65496224 -5.9612107 0.4435892 0.40049726 -0.30124104 -2.7982035 3.2815325 -2.624223 2.8569527 -4.252982 -2.6864529 2.7020125 0.5691341 1.6365778 -0.7641087 0.5804549 1.0328678 3.7824066 0.8858984 0.6679587 -1.6548551 0.9126566 -1.8894295 0.500389 -0.12658505 -3.12635 3.302225 3.7726905 2.2426805 1.8624555 2.8864567 -2.4281533 0.074708685 3.2510846 -4.9830728 1.5642538 -1.4129379 2.000902 -2.652675 -0.6076619 -2.2583885 0.53558564 1.755167 2.5470436 2.3383598 5.7025123 -0.8138909 -2.099083 -0.14014201 3.5415483 3.300995 4.0383883 -3.1596675 0.8404066 0.93205875 -0.48678294 -0.95854056 -3.4716363 -1.3179818 -3.0590649 -0.1616984 5.7132034 0.02851814 0.2738302 1.2202798 2.2504635 -0.35683593 7.4880834 0.51553154 2.4059393 -2.0423737 -0.37857133 -4.7773666 -0.30980408 2.0000334 4.27396 1.8609235	N(omega),N'(omega)-dimethyl-L-arginine zwitterion is an amino acid zwitterion obtained from N(omega),N'(omega)-dimethyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is a tautomer of a N(omega),N'(omega)-dimethyl-L-arginine.
11470243	-0.56003124 3.999166 -3.829115 -1.7829916 -1.6616654 -4.473546 -3.679702 1.5614603 0.6860274 1.3005112 3.5837505 -3.848448 -0.101529926 7.8332963 2.458388 -0.94691676 4.6043496 2.2393763 -7.785339 2.4398491 -2.0208945 -4.8817315 -0.8896812 -2.139382 -0.014834002 -1.3594816 -0.74184483 6.482942 -1.3955911 -3.3869534 0.08135165 -0.4131155 1.9528362 2.9963396 2.7105339 2.5640402 0.5745993 0.9990639 -0.7975459 -1.7565227 -0.78485817 1.4559469 2.1682882 -4.8538094 0.48861825 -3.5499244 5.089195 -2.9827833 0.50868607 3.5378637 4.930728 -0.32235616 2.8606758 2.7006707 -1.6690159 2.257659 -3.5545382 -2.669265 -1.7824234 0.1728567 -1.1774285 -0.16780098 -2.906783 1.8621333 -2.0970602 0.3125439 1.7421914 4.45964 -1.5417767 3.7761776 1.3361197 -0.18267223 -1.2793876 -0.38820606 0.24194586 -3.9603355 -4.4241614 8.036645 6.544857 7.108355 -1.134042 -2.2559319 1.6041342 1.7963555 0.223347 -1.5559889 0.6865101 -4.011201 7.2201633 -4.220879 -0.56317884 -2.9935951 -1.5824758 0.7156787 -0.93024063 2.456037 0.6404869 1.0427746 -2.06934 0.1341776 -0.7542226 -6.0925574 -6.222279 -1.075863 5.667018 1.1862495 -0.7714538 -2.76404 -0.5068227 -0.10848595 -3.4147537 -2.247548 -1.7492813 -1.7107159 5.9713135 -2.6139328 0.8535061 -1.3230679 2.824884 5.170899 2.6225772 0.10905559 -4.415192 -1.8600671 6.1650944 -5.368159 5.9347944 2.4176865 -2.292251 3.2644477 3.4862812 0.5371403 -6.521262 0.8711175 9.139009 3.6367207 0.2936609 -1.0962175 1.9208595 7.730134 -2.562815 -1.0625265 -2.6558893 3.179868 5.1782036 -2.672263 -3.034933 2.0951993 -5.2865963 0.17819089 5.7101536 -3.065389 -10.589488 3.2159407 -1.1827626 -1.552187 5.0272665 0.4745931 -1.7340798 -5.7129984 -1.5737015 1.6670294 -3.0768273 -1.3988982 3.0929818 -2.2046766 8.604541 3.6242728 -2.3636177 -4.0291905 -0.40066257 1.4094077 3.5431466 -1.453249 -0.9037239 -2.0990732 1.700685 0.7613873 -1.6542667 3.8602345 2.2880595 -1.2817425 -5.694868 -2.6445546 0.72433466 -1.946783 -4.4208803 4.426593 -0.25082144 -0.6932934 1.6368957 1.2934363 1.4816947 -0.2265741 -4.2531753 -1.6334049 3.4853916 -2.2546604 -0.48576677 0.8499727 0.8095515 -7.5626335 1.5727668 4.4465985 0.889947 2.4343116 -0.7069202 -3.3826885 3.283204 0.5684157 0.7415991 5.5954504 1.3788856 0.22242627 2.041678 1.0448256 0.2271726 1.6113822 -1.2583268 -1.7452521 1.6363308 -6.270072 -2.007019 -0.23117533 -3.876897 -2.1105406 3.7058377 -2.7147412 2.0166812 -3.6549075 3.160335 4.6652107 4.4531503 -1.7363691 -1.74785 -0.6815587 -1.1698049 0.4680398 0.65565443 -3.3717303 -1.7277513 -6.5843763 -6.1278267 0.3439854 0.62315357 -2.7794936 3.3516622 -0.39936307 -1.6208458 -1.796482 3.2784574 4.499461 1.8412775 0.79770416 -1.1744611 0.12839597 3.6672919 -4.0620165 1.0173231 -3.1813402 -1.2284371 -3.7658005 -5.085776 1.3340219 -4.773719 -0.13495576 1.6275132 0.72032285 1.6591817 3.1117256 2.422115 -2.1338544 -0.0687176 7.034823 5.6859922 -1.2064464 2.4099705 2.571598 0.36170855 -1.6317606 -9.438533 -4.9997373 -2.970549 5.965707 4.110703 -4.841576 -0.8167792 -0.5675188 7.374727 2.0930336 -0.786328 -0.19121443 6.3648496 -1.3334723 0.72730756 -5.5266085 3.6910121 -1.6767026 0.48422042 5.2102313	Nocardione A is a naphthofuran that is 2,3-dihydronaphtho[1,2-b]furan-4,5-dione substitutd by a hydroxy group at position 6 and a methyl group at position 2. It is isolated from Norcardia sp.TC-A0248 and acts as a protein tyrosine phosphatase inhibitor. It has a role as a metabolite, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an antifungal agent and an antimicrobial agent. It is a naphthofuran, a member of phenols and a member of orthoquinones.
165580	-0.18628189 13.429823 1.2435845 3.120509 3.185266 -27.843382 -2.1836169 -0.72252667 14.138521 6.759904 -2.5502324 -9.049238 -15.737551 9.972618 4.607726 -1.8902836 7.1694913 -10.701595 -36.753483 17.456942 -8.58371 -20.222792 -16.102621 -6.105624 -13.9194565 7.4367356 -0.60945445 8.538016 1.7128836 -6.6906486 3.7409525 -0.9479008 5.5881686 15.132828 26.859344 -4.3831067 -11.9528055 14.339859 0.5988824 -0.9588051 -17.66405 5.1795335 -1.6311474 3.6077988 -5.9169927 -0.73800844 -3.75771 9.421125 -2.8389375 28.715124 7.416556 -6.281702 12.711127 0.6204365 18.983246 1.6578081 -6.314868 12.348038 -7.7864537 -6.107533 3.6950471 -9.474428 2.3572357 11.503281 -9.225421 -1.8957446 5.1260366 9.325902 -3.7158675 -8.6748295 1.2111821 9.948673 -15.449093 4.43172 1.2254924 -9.883459 -21.695724 18.300234 0.5510859 6.239303 -14.32736 -10.209034 -6.9023876 7.031 7.346513 -4.725841 12.1381855 2.8081977 13.5864935 -6.8878927 -1.361175 -1.3979124 -4.1229863 3.9943798 -5.21679 -7.6722965 9.476606 1.56482 0.76480824 -3.9782832 16.746555 -0.6126112 -18.407484 1.3582741 16.528965 4.926671 1.7472966 1.1985912 1.1745458 6.7426124 -9.806752 8.60762 6.041788 -2.0200818 24.91001 -15.219803 -3.4310706 6.298696 15.125168 12.0264435 12.2330265 3.2981958 -21.803131 -3.0630774 7.535616 -27.267862 25.35028 9.550516 -19.078459 9.578111 3.4839687 3.1471868 -14.825063 23.639128 32.41481 4.870775 8.91154 -3.8901272 16.946455 17.55263 -9.278912 -0.82538813 5.870068 5.258021 30.183073 -5.59452 -13.620579 27.131083 -19.299938 4.9402423 15.01333 7.4294076 -8.360343 3.3266332 -3.1748047 11.5818205 29.162876 14.099203 24.006218 -6.376693 -23.616184 -1.1454961 -13.099756 0.7871613 7.17283 -5.0156293 40.81827 10.256815 -12.38716 -2.799093 9.761284 13.316004 11.849389 -6.2816067 -2.4761775 1.5698041 15.469819 14.600124 -3.7247965 -4.044465 -17.041986 3.919296 -12.999857 -4.4695396 5.127887 -4.107914 7.815508 -16.701065 8.631088 -2.220137 8.6053505 7.1398964 2.440918 9.395769 -1.8925177 12.782245 0.07032178 1.2917093 3.2722814 2.9187667 0.8894705 -5.05408 9.487988 16.52559 11.118957 -1.2896904 -5.0946307 1.553791 -1.3584236 11.375073 2.325786 -2.0063155 -11.422094 -5.4347467 -7.0296946 13.489007 -0.20583014 0.110866934 4.3795094 -9.4256115 -3.4484384 -6.6932235 1.9161162 14.612861 -7.579844 -17.040075 -18.338545 -1.9860094 6.2808933 7.8951797 -0.4453233 4.5582128 4.988167 5.194736 -3.5300984 5.1962547 18.345922 -0.6407839 -16.00987 -7.7070885 -5.926706 -4.7016764 -0.5484739 0.5277624 9.35669 1.8210677 1.0527327 -10.39628 -1.7054564 -3.574099 4.096579 3.1791728 -9.772965 11.06483 10.561303 14.428326 -0.5210001 -25.728998 -6.2042465 5.8704457 -10.960002 -7.005759 2.6945212 -3.5055535 6.1952114 -8.540852 12.592754 9.319379 13.412457 -0.38918793 -0.34312055 2.434986 0.94097006 -2.9460588 21.584955 17.643366 -0.38907844 -11.618072 9.019392 9.350981 4.83849 -10.440559 4.2523794 -0.0687887 12.137711 -15.938579 -8.862907 -4.0265026 14.2624855 3.0310323 5.42916 -12.099622 24.188236 -1.1411209 6.4407115 -21.10777 -1.0471972 -4.8518686 7.617271 4.7274375	Paromomycin is an amino cyclitol glycoside that is the 1-O-(2-amino-2-deoxy-alpha-D-glucopyranoside) and the 3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranoside of 4,6-diamino-2,3-dihydroxycyclohexane (the 1R,2R,3S,4R,6S diastereoisomer). It is obtained from various Streptomyces species. A broad-spectrum antibiotic, it is used (generally as the sulfate salt) for the treatment of acute and chronic intestinal protozoal infections, but is not effective for extraintestinal protozoal infections. It is also used as a therapeutic against visceral leishmaniasis. It has a role as an antibacterial drug, an antiprotozoal drug, an anthelminthic drug and an antiparasitic agent. It is an aminoglycoside antibiotic and an amino cyclitol glycoside. It derives from a streptamine.
119569	3.9045854 5.880545 -3.6897829 -1.565491 1.6608377 -0.22831297 -4.961782 0.990701 -3.5236576 3.5609949 3.292888 -4.391557 -0.027376592 4.876255 0.5318288 -1.1552027 3.6089263 0.2705345 -5.547046 3.3668928 -3.1779032 -2.4591768 -2.8143306 -2.3796282 -3.0494285 2.001806 -0.67170185 4.509892 -0.95474404 -3.1137497 1.6914612 1.4799688 1.6305364 5.975157 4.386336 0.70659786 -0.8221344 2.4786227 -0.48521563 -0.947405 -2.5918221 0.5507306 1.132885 0.023190975 -1.7681117 -0.18294415 4.2190986 -3.8025286 -0.36018288 1.5002948 1.558361 -0.3853232 1.8322567 1.0157492 -0.057068437 2.1583123 1.6385957 -0.009601831 -2.9080555 -2.9683611 1.1653259 -2.385146 2.4413772 4.2878666 -1.0707786 -0.40310705 -0.09299746 2.7383127 -1.7416561 0.5154195 -0.11736649 1.7843883 -4.4914145 -2.2157385 0.66915166 -1.3861358 -2.011424 5.0213585 5.110313 3.0782228 -2.4852502 -2.6256733 -1.343235 4.7921944 0.7328895 -1.2768272 0.65765864 -0.6372555 8.035823 -3.846928 -1.0980495 -2.1183786 -2.3266592 1.4840074 -1.643491 2.818307 -0.8400492 -1.5685983 0.72447693 1.5291352 1.7755795 -4.895826 -4.3487372 -0.09247171 2.7356958 0.7416021 -0.37673807 -1.3704673 -1.7280601 4.0860047 -3.977234 -0.26172355 -2.0609317 -1.7701405 5.036272 -3.51529 1.4574591 1.4971982 1.5671264 5.045762 2.711639 -1.4567659 -3.1746702 -0.35010198 4.488716 -3.9413676 7.865516 2.391484 -1.4533606 6.25178 3.6755102 0.08404453 -6.049449 3.5152538 6.792749 -0.4369818 1.1579951 0.5442981 3.2749665 4.2284036 -2.6871367 -1.0536784 0.007039875 3.0920057 1.161161 -1.9050035 -3.8800824 5.431977 -5.652408 1.8663912 1.8204296 -0.6034827 -3.1058984 1.3953718 -2.5216799 -2.1592424 5.040211 1.7334837 1.84997 -4.902546 -2.1048942 -1.2287834 -7.424169 -2.2417555 0.3634065 -4.0354543 5.228907 3.3561027 0.53033054 -1.7609162 -1.5898631 -0.061942726 3.683638 0.38380432 0.53571117 -0.66817814 0.8965138 3.00067 -2.5517135 -0.02655825 2.101702 -0.33972475 -1.0539737 -1.8234062 5.147443 0.08341244 0.5028302 0.8569712 0.42961526 0.46346554 5.6287107 1.9033968 1.3187352 -0.88936794 -2.2673965 -0.4135843 0.4563485 -0.9467178 0.2503644 -0.767432 3.4066226 -4.556962 2.9354038 2.8497713 1.2494968 2.3117533 0.28358966 -0.67052954 2.0808117 2.5798397 -0.9965551 3.8999984 3.082605 1.910163 3.242439 3.876553 0.2922415 -0.34901208 -2.678424 -0.124706104 2.6169784 -5.8520126 -2.2616045 -0.8441675 -3.9843185 -1.8912427 1.4557288 -4.0274715 0.08302444 -1.3642985 -0.9018471 0.9022304 0.54270655 -2.348836 0.6495758 3.9723165 0.9491927 1.1232249 2.6319623 -0.7404815 0.39113688 -5.032157 -1.7487662 1.0499527 -1.6141549 -0.3458871 3.0322382 1.1513954 0.44615003 0.97238505 2.3282557 2.3216012 2.510888 1.9728526 -1.9101108 1.2375581 4.048616 -3.1362295 0.9821607 -3.7462215 -1.1954195 -1.017736 -4.5621614 1.513553 -1.9316156 -0.925051 0.10118106 1.0213743 3.109289 3.616709 -1.0895959 0.9193891 1.3596264 2.5104258 4.577193 -4.389177 0.7235046 -1.0273607 -1.0888672 -1.7081422 -3.8744612 -3.3329751 -0.385118 2.2168758 2.1995764 -2.9315193 0.75141376 -0.24856788 1.2299287 -1.3905149 1.9708706 -2.3286493 4.2257137 -1.0362196 -0.36458534 -6.5175605 0.63836336 1.1870185 -1.1626755 0.9028811	Pramipexole hydrochloride anhydrous is a hydrochloride that is the anhydrous dihydrochloride salt of pramipexole. It has a role as a dopamine agonist and an antiparkinson drug. It contains a pramipexole(2+).
16559	5.075979 5.7404084 -3.6187143 -0.772008 -3.3428159 0.8354576 -3.2919965 2.309327 -0.3708579 0.60343754 2.8669584 -4.0544605 -0.58665574 10.434039 -1.9944578 0.986273 7.626045 2.0345643 -3.472618 4.45109 -4.695767 0.37076744 -5.4168468 -1.8088102 -2.9980073 -0.838928 0.4905405 8.551101 -0.11069397 -1.3398767 0.7463472 1.043942 2.0684562 4.6042643 6.833984 -0.5045246 1.8491141 0.29806575 -1.8967541 -0.9966279 -2.707636 0.89715713 5.6345224 -1.2184737 -1.2408423 0.619447 3.3101025 -2.0168638 -1.4807868 -0.22304107 4.03586 -0.9895677 -0.90626955 1.6129589 -2.092087 1.4791536 -0.20616457 -0.7627736 -3.6032615 0.35308883 1.7577006 -1.2078732 -2.0976555 3.5578332 -0.8704172 1.4520172 -1.0400407 4.2998753 1.9913439 -1.5854187 -0.06112215 0.8707087 0.4172863 -3.0701447 1.8285904 -3.2133565 -0.84519005 8.774503 6.008928 4.2916975 -3.4556944 -5.4659376 0.64489394 6.0144215 1.1884892 -4.515464 1.710312 -1.9561625 9.646054 -6.9123535 0.7012555 -2.379089 -2.0495224 2.0098565 -3.5989583 6.452219 -2.857323 -2.5136058 -2.5238936 0.6695987 -0.2926861 -6.8916864 -7.4820294 -0.8322691 4.636293 0.7613035 -2.4276156 -2.6667786 -4.3963366 4.5900536 -2.9881246 -0.46698195 2.6040068 0.21351184 6.512612 -4.612464 0.9069189 -1.2666607 5.196163 5.9996305 0.7641119 0.81569564 -6.330754 -2.8839698 5.0353756 -4.94233 7.416491 1.9635906 0.67516816 5.792248 3.9992416 1.8464191 -10.4963455 4.3687773 9.526684 1.2559233 5.196902 1.2740525 3.4636025 7.162242 0.22385375 -1.8914967 1.1418699 5.922445 2.0012789 1.1341102 -4.160825 7.570961 -0.6958282 0.940953 -0.8248919 1.3398972 -7.813904 -0.24248154 -0.47196525 -3.1994357 4.2939835 1.0746014 1.7257724 -3.563055 -2.9518168 0.21352391 -9.590007 -3.336086 -4.376445 -7.1628885 6.2511744 2.32154 -0.6439589 -2.3689847 -4.303251 -1.3520411 4.1935554 -2.5265055 -0.8460646 -0.5004133 -2.5112307 2.647101 -0.15985647 4.2396903 2.7936213 0.15728688 -2.7405837 1.527306 4.3642325 -3.4964204 0.98285854 0.8528253 -0.8020281 0.7598512 6.2096505 3.7279818 4.5548587 -3.267022 -4.263351 2.73476 1.5788771 -2.958686 -1.2879934 1.7202766 4.6311293 -2.2211857 2.8341334 3.3507547 3.9069278 5.9266195 2.0870366 -1.9998527 0.71545225 5.152896 1.7342515 0.30635965 -0.5867814 2.5859523 4.840908 0.17163384 1.6527822 -4.2295136 -3.6744368 1.2918736 3.5332973 -5.872454 -2.886499 -2.9353292 -1.553656 -3.5798783 -0.26319364 -4.6168113 -1.4204353 -1.4892144 -3.2510257 -2.3195465 3.504961 1.6793559 -0.5311456 1.2402971 1.2842977 1.3354073 1.9748667 -2.388369 -1.6478996 -8.281242 -6.3552594 0.41502672 -3.4618068 -0.34169617 4.352432 3.078959 -2.098062 -0.47165892 4.7086864 2.4182832 4.0860624 1.4175184 -2.8975928 3.8574305 3.7989032 -5.5553846 0.7724355 -3.132497 -4.2728944 1.271898 -4.4234242 1.7655302 -7.709935 -2.0838625 -1.3315473 -1.9476533 3.8781545 3.8485775 2.0571644 -0.51118565 -1.0161283 5.6851797 5.282198 -3.3542624 -0.81018543 -2.7679012 -4.1238866 -6.1205273 -7.212434 -5.055997 -4.2546144 1.1551896 0.6702864 -6.085652 -4.027746 -3.2645097 3.819962 1.3828886 -0.4554514 -1.2237983 6.5997567 -0.97192323 -0.49465495 -4.9482794 1.0248376 -2.0060089 -1.8360072 3.2877872	Lenacil is a cyclopentapyrimidine that is 6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione substituted by a cyclohexyl group at position 3. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical.
102274564	-0.21351019 4.416288 1.202373 -1.1761633 -2.5031805 -10.369864 -0.91271275 -0.8729346 6.1839027 2.437169 1.5371579 -1.8966634 -2.5022902 4.314483 2.457874 -1.7890707 3.0244536 -3.0890846 -12.572087 4.9408307 -0.8283961 -7.15003 -4.447572 -2.4482634 -5.985037 -1.6831578 0.92904556 6.1005764 0.5618895 -4.0243754 1.571909 -1.9329205 0.4192394 4.9414167 8.6180315 -0.10783014 -2.0672746 5.687643 2.3072476 -0.65950733 -3.8458757 6.4754963 -0.81870145 -2.2745686 -1.3756906 -2.2583604 -0.40604436 2.395327 0.7433705 9.769725 5.255564 -2.86434 3.9794037 1.9822577 7.3995256 -0.10321964 -1.8897775 2.331375 -2.939668 -1.2984428 1.6659181 -3.4132094 -0.16832402 5.4839115 -4.3187656 0.96144545 3.488198 0.6128633 2.0448296 -2.1265795 0.235611 3.0162082 -6.108837 3.0447145 0.05445233 -2.5129974 -10.526811 6.332118 -0.25104693 3.1763327 -5.9759703 -3.472718 -2.5578597 2.7443728 2.8491318 -2.361413 3.2119842 0.38676172 5.940959 -2.2874787 -1.928277 0.3517143 0.4786847 3.1042821 -1.1731538 -1.8158942 6.5594554 1.1554823 1.5956962 -3.5407457 4.4145904 -1.9148753 -6.4699044 -1.0767546 1.5739497 2.4920325 -0.33934098 -3.9229028 0.31946212 3.69139 -2.5923622 1.3251479 -1.0304564 -1.0926273 7.3138275 -3.513679 -0.9864233 3.913931 5.1525474 3.3524024 3.330464 0.9421987 -2.8912046 -2.0988727 2.4203758 -11.397901 8.953506 4.7863417 -4.3905497 6.0293565 1.6306403 1.8846953 -7.6725454 8.711514 10.718794 3.1798904 2.5064452 0.88104326 9.03038 8.153584 -3.8460271 -0.8053099 -1.685435 1.4099686 10.814243 -7.8850546 -3.316282 7.3694997 -6.0333858 0.8415554 2.980557 2.1080894 -6.753301 2.4002128 0.6981007 3.3912792 7.944685 5.3703866 10.700356 -3.382914 -11.315942 1.324325 -3.2582102 -2.4047184 2.156417 -2.390064 14.12285 6.502371 -8.727348 1.1657311 6.0837393 8.244853 3.5574887 2.2240207 -2.0314114 -0.47240907 7.224475 8.607946 -2.361834 -1.9788241 -3.2696471 1.0832738 -6.5512733 0.21154794 0.57696986 -1.8487164 -1.2649248 -1.2742887 0.73912144 -0.16267991 3.465919 3.887271 2.7938354 2.239623 2.485607 1.7712998 3.5091624 0.264159 0.9967596 2.2484152 -1.7678442 -0.93772066 2.2382443 7.7900968 1.9464378 -0.121775456 0.63343644 1.8075646 1.2928088 5.2254415 0.4484926 -2.5799375 -3.4986174 -3.6750708 -1.9777 4.8167243 -1.4499215 -0.03432858 3.937963 -0.49888128 -0.70089734 0.77937466 -2.2039318 4.8862076 -2.7989967 -2.922793 -4.173963 2.9187953 2.0022323 2.532693 2.2261336 3.036371 0.34601042 -0.93648446 -0.09925279 2.7117746 5.5516996 -0.9672396 -7.2807417 -3.7508934 -1.4142152 1.5215144 -0.3878619 -0.54990256 2.7212558 -0.19454709 1.2371879 -2.0545702 -1.7015841 -2.010616 1.5607394 1.6430123 -2.7022247 1.5737432 2.0585558 4.1918364 -1.2428833 -5.9893136 -1.7519989 1.8294678 -3.2377014 -2.7792368 0.21010846 -1.5218079 -0.085198075 -0.7109866 0.79927135 2.6008801 3.452219 -1.3574232 0.20534812 -1.6175383 1.7658694 2.7964914 6.3812046 4.0579505 -1.331785 -3.4474308 3.2486057 2.8670363 -2.7787893 -0.76548356 -0.9093312 1.2533271 3.8668308 -3.9334555 -0.26618183 -3.0407746 5.0680842 1.4873184 4.465907 -2.026802 9.492944 -2.007779 1.8294048 -8.7950115 -2.0885265 -2.2769952 3.1906083 3.670622	Methyl 4,6-di-O-acetyl-beta-D-galactoside is an O-acyl carbohydrate that is methyl beta-D-galactoside bearing two acetyl substituents at positions 4 and 6. It is a monosaccharide derivative, a beta-D-galactoside and an O-acyl carbohydrate.
440772	-0.9598842 5.214336 1.0546178 -9.583458 4.647619 -8.931276 -0.9794764 8.354233 -5.481689 3.9789548 4.445369 -8.058322 1.7417339 -7.800878 -2.7831883 -6.2661366 -1.1293128 0.3264798 -10.72843 5.6926 -10.298575 -9.447185 -6.8125896 -13.99339 -2.557411 8.984611 7.042269 4.350112 -6.0262575 -9.918191 -0.90956724 -5.662536 1.3918253 9.180968 3.6262834 6.765646 -2.447449 12.374948 -0.68740374 12.972422 -5.011629 -5.056898 -2.6140642 -0.004276611 -12.868726 0.77676183 -1.676801 4.0522943 -4.964686 8.33846 5.4924755 4.409131 2.3605459 5.947398 6.548806 -3.7020555 6.2130876 2.110596 0.5790307 -5.239711 -0.6206149 -3.739355 10.182005 6.469983 -3.086462 2.7218502 4.373706 2.5708108 -0.12750731 1.8987148 1.6256313 5.3408494 -9.059154 2.8144732 -4.1387806 -1.1055927 -4.264898 -0.34335434 1.6372203 5.98855 -10.703464 -7.134559 -4.7059703 7.9359746 5.8705783 -3.734896 -0.19083449 6.119558 8.7124815 -1.1044555 -0.9245593 4.4640837 -0.19075097 7.390091 -0.8728967 -0.17835969 1.8104371 -3.4129558 -1.442385 5.9215145 4.6710215 6.6011734 -4.938995 -2.7865348 -2.4696333 -2.3491008 -0.92268705 0.48423052 0.8745014 9.778174 -7.447651 -2.0148828 -8.800463 1.2425802 2.8990324 -3.8568258 1.8365483 4.480643 0.9035596 9.694751 6.5543427 -0.03067378 -8.080473 -0.86781067 2.849818 -9.906586 10.370467 9.672078 0.09535556 7.210454 13.2494 -1.8364573 -4.9910307 8.579143 8.333108 -3.800458 -2.777993 -0.52035004 18.073921 0.8360797 -2.2872589 -2.0986004 4.4344306 9.594302 11.296456 -14.583156 -4.7880306 10.7994 -10.709234 2.3395004 4.927119 0.08052628 -3.2072287 4.437319 -4.231445 1.3754776 12.714199 7.539277 11.253952 -4.0719967 -11.795159 -0.9997602 -7.014439 -7.9664164 6.9450145 -7.4949203 10.642688 6.281048 -7.072964 1.6738002 -1.90113 4.7654996 1.9994587 -0.12060173 -0.37169516 -3.7010114 16.389277 10.439818 -14.951862 -15.977423 8.3431015 -3.1868641 -5.507332 3.9510581 10.242644 6.8015738 -1.501316 -0.66192234 4.818364 6.7599573 9.36163 10.488394 -0.2846656 -3.9315906 -5.714549 2.7781258 3.147683 6.4606533 3.8502662 -2.8249846 -8.746134 -5.606709 5.363275 7.2432723 -2.2217855 -5.7242613 3.9672399 4.5299397 2.9871612 4.927244 0.18626775 1.531304 2.4937947 -4.6630015 4.395826 3.653172 -11.004626 -2.1090684 5.5361767 0.1546311 0.39472607 8.41913 -6.2800846 5.9240675 -14.419873 0.33914042 -5.703518 4.8230724 -7.1539264 5.667421 -3.2342951 2.411004 -11.6754675 -6.1942596 3.2536407 3.72719 8.31054 0.4145489 -0.7176412 1.6015424 5.266839 0.83637166 0.52928257 -1.1499584 4.22706 -3.8062842 0.94491535 -4.022743 -5.0682826 5.6753864 12.09142 3.4162095 0.11415371 4.3049808 -5.439733 -1.6032889 9.769801 -9.044114 0.8152511 -3.0397882 2.0385566 -10.246752 -1.5880977 -2.4122956 4.9669404 0.0135220885 7.288848 4.2273216 10.312652 -6.054773 -5.227951 2.032279 7.22508 4.5883517 8.105006 0.23440853 -4.122898 -2.7493026 -1.296457 -1.6183069 -6.125457 -1.1537492 -1.7116637 -0.78608453 11.687994 -1.2288494 1.6984167 2.5401695 6.2282333 -2.715582 15.332724 -3.8340287 6.660002 -0.98164684 -1.0741307 -11.065392 3.6671705 1.7526762 7.812933 5.6845293	Glutathionylspermidine is the spermidine amide of glutathione. It has a role as an Escherichia coli metabolite. It derives from a spermidine. It is a conjugate base of a glutathionylspermidinium(2+).
129011103	2.4006684 7.668669 0.021007702 -1.8200324 -2.4631867 -14.528229 -4.8383317 -1.8217903 6.0060315 5.267787 6.2867966 -8.246529 -5.7839746 14.414727 4.924275 0.9200019 10.562481 -3.9244685 -17.4844 11.7131605 -6.7813644 -10.299239 -7.9965925 -6.0068398 -8.782097 2.9104981 0.19165689 14.4839115 0.871322 -4.078748 2.9746718 1.8362201 3.9511607 9.094292 13.82681 0.7752147 -1.7176692 6.8015847 -0.25348026 -0.6864834 -9.584219 5.214927 4.9902954 -2.5272012 1.1411902 -4.69922 4.3989577 -2.158502 -1.3195852 12.433433 7.30743 -4.4634547 6.807362 0.83065325 7.2684255 6.3480735 -3.4299197 6.3363833 -4.2272143 -0.25753924 2.9050243 -6.6999435 -4.095238 9.262668 -5.0080776 -2.550051 2.5140698 5.077889 1.1801847 -3.8657305 -2.1019032 4.2805524 -5.530015 1.3694379 2.9797513 -8.535981 -11.920444 14.583205 5.7245154 6.86685 -5.34943 -7.548534 -3.128932 6.029546 4.7947083 -7.34347 4.007101 -3.2404463 13.211398 -5.4918656 1.7536345 -5.1642575 -3.1354935 3.5426397 -0.90472525 1.4534465 2.5861828 1.8225551 -2.9228182 -3.4326303 4.729929 -10.522032 -13.259544 -0.6894635 10.114197 5.8841133 -6.1295714 -7.641533 -2.7623067 6.7598634 -8.261753 2.6047325 4.9054623 -1.6528449 13.0205555 -10.527823 -0.45047826 2.9306946 8.469444 8.811173 6.537155 3.1902955 -7.571051 -4.496696 10.273145 -16.746944 14.429988 7.2517333 -11.4065895 8.546807 1.9468837 3.514517 -14.091316 8.058141 17.929413 6.4481564 6.154599 0.2077566 11.4038925 11.700429 -8.524025 -0.5962463 1.6393356 5.3822646 11.474093 -7.578966 -7.467615 9.028173 -8.791875 3.3858657 4.398945 -0.8717665 -10.571014 3.1882868 1.8308631 2.9694963 13.250186 4.3556256 11.231561 -7.8138003 -14.49057 1.5873905 -8.122444 -2.9970777 -2.4884744 -4.4950633 20.773378 6.6738873 -7.2066164 -3.357336 2.3058844 5.8682237 6.833632 -0.866538 -2.003845 -1.5869334 5.1151323 10.488314 -4.7505302 3.2559416 -3.0381455 3.92163 -12.0513935 -1.6408064 5.8786554 -3.2958882 -1.3511906 -3.93148 1.9017057 2.0079389 9.051254 4.268626 5.706738 -1.4656396 -0.89394253 3.961735 5.857734 -1.1842831 2.0521083 2.2741826 4.664119 -1.496516 6.5077996 10.112184 6.019628 3.8242571 -0.3302678 0.933463 1.9895893 8.492917 -0.632894 0.50276834 -6.095156 -4.845118 2.8573477 6.3099656 -0.8664712 -2.0363226 1.1411753 -2.433137 4.5756807 -8.756207 -5.241671 3.2808669 -1.9218401 -9.31904 -2.3644514 0.16743505 1.9929187 2.984119 0.7018599 3.7054353 4.5564775 -0.025321757 -1.1710874 3.2678843 5.00773 1.3473731 -5.6722093 -6.490176 -5.975701 -5.6675878 -5.473089 1.5924361 -0.80011964 -1.2025709 2.7717485 1.1836305 -3.2264042 -4.2262397 2.501311 4.472146 -1.770524 4.967175 1.428643 8.915914 4.7117567 -11.18388 -0.8748412 1.059205 -8.932203 -1.8587499 -3.157869 1.4240432 -6.95762 -5.0896196 2.196419 -0.0804604 6.7172823 1.7795738 -0.22006306 -2.1132092 -1.1522529 8.685949 14.860444 2.778756 -0.34007564 -2.4484956 0.7840034 -2.8231404 -9.595722 -7.870448 -1.2624066 3.0032873 4.610776 -10.107862 -7.3497286 -3.8257003 12.861261 3.8787415 2.6699293 -4.2181864 17.36376 -2.0019188 0.34253734 -13.079784 0.4526187 -5.7961774 5.2580767 7.7703786	4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 4-methoxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, an aromatic ether and a steroid glucosiduronic acid. It derives from a 4-methoxy-17beta-estradiol. It is a conjugate acid of a 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).
70678917	-8.773083 23.233849 3.4824736 -27.001545 -8.079512 -57.54004 0.6528768 13.5671 20.051462 34.480206 22.266727 -22.365078 -6.031771 13.980338 22.034555 -27.477205 24.127699 -23.597826 -86.75794 14.3261795 -17.2261 -58.1746 -43.21188 -36.802467 -30.863146 1.242155 18.69666 58.9768 -11.123567 -37.18219 3.189748 -10.002295 12.550651 30.082588 64.65637 16.62355 -14.101002 42.45327 8.417194 2.9629593 -10.957193 7.3810005 -4.3228927 -18.621027 -32.02265 6.7253084 -1.0925928 24.002586 -7.9872313 64.54184 43.63873 -19.116117 51.23044 32.3244 59.326477 -12.044 -16.577482 21.210295 -15.545677 -25.811588 28.957382 -33.719353 10.569401 40.86506 -30.242456 15.113335 25.872456 -1.9212341 24.403032 -17.28195 15.2046175 22.970055 -68.87036 15.372111 -13.218844 -15.069694 -69.82154 31.361233 13.032577 -3.7478237 -50.44784 -20.358383 -25.809296 20.139366 23.359528 -11.311963 26.964853 3.3223786 43.69843 -12.542853 -10.260531 14.633323 24.63646 21.243073 -13.509406 -9.606554 42.65686 3.9902449 12.309196 -13.280028 39.05087 -2.555193 -55.81389 -14.578228 4.8875685 17.607172 -12.621024 -8.967284 19.357666 36.199753 -35.08553 19.751278 -26.524925 -5.078808 31.858059 -32.679665 -20.545954 25.733843 40.569668 52.164845 46.724472 13.310624 -7.3178625 1.4891114 29.964733 -91.20669 73.84614 48.676613 -33.76916 48.67501 19.115164 10.303759 -66.379585 67.58381 76.10435 2.7531052 8.665456 -1.4873018 97.68468 60.572067 -35.71808 -4.502074 0.89535457 35.070232 74.81583 -87.75497 -22.308205 59.68031 -70.00483 7.928686 4.118424 11.962284 -66.98302 29.591934 14.8059 4.3425417 64.28713 61.22823 97.250305 -27.807104 -90.170044 11.095255 -37.87743 -25.93221 25.606987 -13.07313 73.09283 51.11312 -58.280552 8.4582615 34.11929 58.53212 20.285965 6.8158937 -25.464281 -14.64838 75.06796 64.55738 -23.042192 -28.345606 -24.632671 7.860507 -44.40762 1.2144343 23.644957 1.0082892 -10.71132 -14.914307 13.133771 6.874527 21.427355 48.58841 20.998547 5.359591 3.8682525 19.233318 25.790754 4.3316827 10.954461 19.86514 -9.502071 -7.627825 27.304182 53.873993 9.224212 -7.458863 6.424444 -6.5573063 7.742793 22.940334 -13.1449 -1.1252247 -14.892049 -32.382713 -2.021504 17.537577 -1.2933064 -4.8577056 37.064117 -13.602774 -5.607353 30.886534 -27.195408 36.84983 -46.28282 -6.45759 -34.61117 20.4077 4.051703 27.49439 -1.8935115 14.444059 -10.734385 -18.390642 7.1873674 10.563467 35.008965 -20.047445 -50.259895 -37.836086 -4.722218 14.0825205 3.2682955 -25.761658 16.105682 13.317042 6.420633 -17.623726 -17.979042 17.118628 19.906668 7.107305 -10.420952 17.779133 15.177459 12.239733 16.581501 -52.7878 -20.86376 0.73511374 -17.037888 -45.71208 -6.4145217 -9.220995 10.376696 7.4640894 25.35447 29.787987 45.002914 -19.408405 -9.587541 -6.133087 22.223572 12.427337 40.791416 51.861183 -10.471551 -17.90236 32.87076 20.901443 -29.800268 20.793354 -7.9206395 -1.1341671 43.56229 -29.010021 -15.570318 -12.426533 57.521336 25.020586 46.42016 -10.220347 58.8804 -2.5607975 11.182783 -61.244503 -7.208318 5.6012225 31.605505 18.456123	[alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate.
86289269	7.90886 22.834013 5.432782 -9.594324 6.8334546 -26.219044 -5.37993 16.680655 1.9266602 15.99439 19.867632 -16.517878 2.1760828 8.597967 6.3532524 -9.926166 9.322707 2.973823 -37.912876 14.480303 -19.768301 -18.055079 -18.090906 -22.223467 -18.488592 9.978401 5.298012 23.883194 -10.186521 -16.790012 0.28561094 -1.7614446 2.6604848 18.439703 25.459648 11.15084 3.0075345 23.819592 -0.08883401 5.5358157 -11.038009 -3.9830987 -6.1313887 -9.113833 -22.93806 1.5317217 6.281835 1.2567363 -3.076953 11.687421 23.423725 1.807599 15.104488 13.599945 18.965178 -9.146978 1.6618888 -0.3474121 -7.1640954 -15.515703 3.9830995 -16.170496 10.7941 23.216032 -2.2737098 -0.061904557 5.549034 1.1380734 8.180677 -0.057068318 2.0908241 6.1212754 -23.571817 11.205107 -1.6606075 4.456754 -19.382368 13.644371 7.9054255 7.246016 -11.38657 -8.58793 0.32437927 14.188596 2.4269922 -2.8519528 11.573787 6.2151165 22.154161 -14.916551 -2.9049177 0.7827586 12.101764 2.3529437 -6.647555 -2.1762204 14.381161 -2.6356003 8.263931 6.352482 12.579595 10.60522 -14.485261 -1.948777 -4.5748878 1.3610908 2.4281027 0.15958393 9.933808 25.378439 -20.061047 -1.9183407 -17.653835 -5.3981357 13.392162 -2.8813097 -6.4824 5.710637 16.703453 18.932709 24.035023 -0.26480895 -23.671991 -0.096660376 14.846319 -31.218107 32.14527 21.20513 -5.9863505 25.3445 18.236864 -3.8175666 -20.020866 20.967869 30.526726 -2.191249 10.041966 0.83309966 32.93555 18.290834 -3.7866693 -4.3880844 5.6594167 18.430706 31.258677 -31.12568 -9.854825 31.220064 -28.739946 3.2315717 15.475428 -0.57266665 -27.688751 6.050713 -9.346013 6.8964624 19.93049 25.116007 31.568285 -13.69834 -19.644533 3.8527133 -23.549673 -12.763667 13.549333 -10.063936 31.253105 17.573875 -17.64158 1.0859605 8.098239 16.335827 11.331773 -4.7608614 0.18776612 -5.7184334 30.434584 10.547312 -7.2312527 -8.077819 1.7074516 -1.7326853 -8.890001 -1.6256253 19.187634 3.9810855 -3.4263597 -5.2114305 4.646317 2.0397868 15.633767 17.717978 3.1174555 -5.8465486 -3.0950372 10.384643 5.4769354 -1.5142547 0.8671258 -0.19769946 -9.149836 -9.49412 13.827951 16.029795 3.5514936 -0.5829129 2.804148 -5.36949 12.792331 11.692546 1.3612701 5.8782525 4.2477098 -2.1826804 2.8778996 9.867587 -6.8771014 5.936291 16.311014 -3.6969864 -5.609377 -3.4724493 -11.341581 10.929328 -25.12125 -7.271217 -9.537673 0.9466489 -0.5766161 1.5926104 0.8989672 13.43998 -8.104932 -7.54136 -0.58021057 1.4877075 22.67164 -5.5032973 -7.010107 -7.208467 4.0295825 -1.21858 0.05717652 -6.415 12.075066 1.2211616 1.2223729 -9.635526 -6.172241 5.424915 17.68568 7.3407593 4.815875 2.4095042 -0.93562436 5.4660716 9.250976 -23.73906 -9.294359 -5.5572243 -2.023876 -11.90171 -7.0050087 -4.5071583 8.169892 -2.8594918 11.637523 0.23360103 12.916933 -7.9810925 -2.8516016 3.2042665 12.5947485 -1.2679992 20.017109 12.907764 -4.693496 -12.898457 4.5256767 -0.589223 -2.2401056 -3.8861966 -10.120924 0.47538507 15.901292 -6.022542 0.8033032 -8.382086 12.630144 -0.30404058 16.61208 -3.1670039 16.816284 -5.9421244 4.702237 -18.182625 0.38110387 9.025815 7.3096976 8.724639	(2E,9Z)-hexadecadienoyl-CoA is a polyunsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z)-hexadecadienoic acid. It is a long-chain fatty acyl-CoA, a trans-2-enoyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2E,9Z)-hexadecadienoyl-CoA(4-).
56991460	-0.19220456 3.1999116 -1.132467 -5.031788 -1.1701931 -7.306342 -1.5421139 1.6923748 -3.966756 1.2016098 3.6007793 -7.9161835 0.4415436 -2.6841154 -2.5460606 -3.543656 -1.1918358 -1.8890618 -7.3177876 3.3518584 -5.6955743 -4.4757857 -0.9788101 -4.4676585 -2.580096 1.3776861 2.2608955 3.0453296 -2.6592085 -4.947104 1.0870266 -3.61419 -0.8563867 5.6970577 3.316163 2.6491613 -3.0478086 3.1804173 1.3474545 6.5408583 -2.40768 0.35026246 -2.488983 -1.5883571 -6.947343 -0.9604738 -0.7413152 2.0166554 -2.0075815 5.567168 3.6544514 2.3589618 -0.39047366 3.3374689 2.5543704 0.21196634 2.9879053 0.62004703 -1.1816955 -3.2050223 -0.41074982 -4.360981 4.9055676 4.5591426 -4.195103 3.2603571 5.1901493 3.5112674 -0.7012298 1.3307521 0.4268099 4.0803 -6.336499 -1.5290455 -2.2716398 -0.56296414 -2.8406029 0.46448922 0.7017895 5.9574842 -5.253425 -2.3508358 -3.5377471 5.711126 4.4802666 -3.1601653 -0.17010139 2.7741141 4.702749 0.26047057 -1.3939289 0.6364338 -2.1205997 3.2887268 -1.2942556 2.9592092 0.49783143 0.30797687 -3.149815 0.90475833 2.8101187 0.52062243 -2.5542269 -2.5655313 -0.45218635 -2.9979885 -1.5224289 0.60628456 -2.0045924 3.3629718 -3.015205 -3.703439 -5.536445 0.7423656 1.7244205 -1.0120606 2.9533606 4.5860324 2.3302565 4.131655 1.6427166 -0.44965932 -3.856949 -0.3188889 2.2247646 -4.0806546 7.5032444 7.0537095 -0.097379595 0.38209715 8.066898 0.5470712 -4.5977535 5.028434 4.3882914 -1.7502196 -1.7862206 0.8825469 9.394523 -0.4065185 -1.6579386 -2.6103904 -0.5012125 3.3163383 6.608953 -7.119837 -2.0127337 3.7724667 -3.5662758 0.05723144 0.36123347 -0.25627112 -4.7915945 1.6718897 0.2948492 -0.16117051 5.238392 3.4249368 5.06675 -2.7339594 -5.8911715 -0.054289017 -1.4958843 -5.0329914 1.5182767 -4.791117 8.400497 3.4011567 -3.4222128 0.17949931 -2.489373 5.2036924 1.9693288 1.7047522 -1.1949036 -2.3565204 8.406622 7.0678735 -6.517971 -9.566066 3.7384183 -1.4487474 -4.259703 1.7223635 4.9059877 1.9672854 -3.039676 0.85085464 4.214074 4.5721006 5.972971 5.2300653 2.0317426 -3.6315827 -1.4485033 0.6437287 3.3713546 2.552063 1.6606683 -1.5822463 -3.5945323 -2.05838 1.2809643 3.1851351 -1.0966506 -1.3241097 3.9840074 2.298018 3.6736414 3.3627124 1.9407809 0.07282385 1.1467865 0.14449693 2.656049 2.720985 -4.5935397 -0.8571789 2.9886804 0.6482799 -0.38284528 1.688123 -3.7087898 2.9355998 -8.318233 1.5430229 -3.0889752 0.7356617 -5.8935685 4.1575904 0.6949521 3.0747812 -5.553088 -3.1739094 3.2843533 3.1676497 4.3022227 -1.1456816 -0.78666663 -0.8052873 1.2553407 2.3184226 0.9867052 -0.38957092 0.7603871 -3.2097738 -0.683787 -0.99028504 -3.4344568 0.7948264 5.2272162 1.6212658 -2.5505536 2.803894 -1.7835506 1.6537182 4.1236477 -1.9669049 1.6722525 -0.23364714 0.93753904 -4.5240498 -0.8373238 -0.06793001 2.3516126 1.8590399 2.836153 2.923498 4.9941006 -2.5432043 -2.0143502 -0.73382604 1.6675011 1.9365399 4.059641 -1.3803656 -0.8214792 -0.16571498 -0.62726724 -1.912777 -3.7819135 0.2721873 0.40163308 2.2835667 5.148392 -0.21893486 1.2873367 1.1961931 1.8465813 -2.6929727 7.8111386 -1.8700283 3.1720014 -4.1526318 -2.0229123 -6.3919706 0.16790333 0.5847335 2.0179493 3.340086	Asn-Ile is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-isoleucine. It is a dipeptide, a primary carboxamide, a secondary carboxamide, a primary amino compound and a carboxylic acid. It derives from a L-asparagine and a L-isoleucine.
56833465	1.7506241 9.072884 -6.0452094 -6.5547495 -7.395001 -13.216522 -11.997638 0.5831134 -2.1093905 8.40942 9.811596 -12.280597 3.6309414 15.270114 3.957154 -5.2119136 8.95187 -1.7941488 -21.240244 5.9666424 -5.8076944 -15.555951 -6.8287506 -6.4301925 -9.74265 -1.2101046 2.8743064 20.334011 -2.8055968 -10.124406 -0.24086787 -6.284953 -2.316781 8.939356 13.738812 7.059017 0.6300367 4.4970336 -1.277216 2.0081594 0.17189038 0.8115461 4.2152553 -8.853747 -3.9119067 -7.32078 1.3912644 -3.2742856 -0.31911477 8.01362 13.224742 -1.734295 5.4569163 5.313778 1.0269436 2.5799046 -3.149744 -1.068031 -1.657528 -3.831842 2.5104754 -7.471024 -4.3149233 11.521381 -3.1061811 2.1987133 8.91203 11.403071 1.3128402 -1.9970071 0.89599746 4.347497 -11.468211 -0.7039556 -0.6617634 -5.1605363 -11.472689 15.363457 8.850662 11.980432 -5.5317225 -1.3068746 1.9245489 11.8474045 3.1397588 -7.7249656 2.1219082 -7.3749824 18.046635 -7.8850327 -1.4103615 -1.4404746 1.2882606 -0.4847309 -5.695453 6.151416 2.3602753 3.5662282 -5.780196 -2.6972954 2.6768875 -10.926486 -12.311284 -4.0720277 8.108427 4.2355485 -2.0530934 -4.823787 -3.3474 4.9004583 -8.009057 -3.5677223 -8.106538 -6.097787 8.2370205 -2.8014028 -1.5600506 3.9058168 8.010103 10.955339 6.7824154 -1.7826548 -3.2238402 -1.6939602 8.568187 -15.786372 15.642116 8.720747 -5.84358 5.808913 10.517216 0.33568373 -12.455544 4.830484 14.942427 2.305022 2.2501662 1.8811607 10.847495 12.458397 -2.0992072 -1.1890857 -6.2418237 6.072564 7.676511 -12.554622 -6.363966 4.692918 -7.6794558 -5.1679997 -0.49690437 -4.081204 -19.323454 6.964295 2.6748767 -7.128539 7.1796885 6.210639 4.956193 -9.183695 -7.2176046 7.5297623 -0.48286608 -8.277493 2.2893014 -2.195911 13.548043 9.325711 -11.560078 -6.6826997 -2.753312 12.817111 3.646552 2.7582695 -5.334453 -5.5231366 6.9678516 7.7427926 -4.3413653 -0.94824153 1.584407 0.48100445 -14.521193 -4.6514597 3.3646808 -2.3730469 -14.108903 6.971968 3.6518662 4.8543653 6.821272 7.830707 2.7702248 -3.5221577 2.976147 -0.46180004 13.40691 -2.183847 2.6352057 3.9492693 0.9752067 -6.175741 1.0087174 9.618307 0.40961456 1.6989247 5.271807 -7.5089865 8.967722 1.4366208 1.215112 5.551107 4.309129 -5.961782 3.4820557 2.3897061 -0.8599664 -1.2244396 -1.8072408 -1.158321 1.7981764 -6.06972 -5.0162582 3.320163 -9.092646 -0.9925615 0.9937587 0.06207776 0.17400792 0.855435 4.8780646 7.420874 5.975232 -7.322631 4.471465 -0.38095677 1.9414742 -4.138007 -4.438392 -10.472662 -7.9349594 -0.59638274 -4.796016 0.026158914 0.1783091 -2.8475778 0.21871088 -0.24541524 -6.808007 -5.668958 7.389102 4.0945005 -3.5090528 3.171814 -1.3985283 -0.48327762 7.883936 -0.80254745 1.1579281 -2.0946827 -2.839688 -6.5056047 -7.105572 1.0284251 -5.7273493 2.5446305 6.3707457 1.7111632 3.8557274 0.20425992 2.3120382 -6.8127747 -1.9267433 9.440138 5.7976866 -0.33783895 3.2610154 9.106438 2.2915673 -5.321535 -18.340082 1.8025205 -1.26854 10.526877 5.2876887 -2.8487568 -7.333356 1.7305393 9.357256 4.3044214 2.5812302 3.8661752 11.105415 -1.5548452 -3.6694365 -13.005833 7.2110844 -1.3607074 -0.68310505 9.713223	Longirostrerone D is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 6a, and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic activities. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a gamma-lactone, an azaphilone, an organic heterotricyclic compound and an enone.
91972244	-1.9146575 0.609122 -1.2380639 -2.8997846 0.0011277683 -5.342795 -0.34838232 2.4904394 -1.4419613 2.3537111 3.5785587 -5.092501 -0.8733317 -0.49655464 1.0630213 -3.887883 -0.86141306 -1.5251254 -5.1021104 2.583933 -4.3838215 -3.06498 -2.9369602 -3.6129758 -0.7929749 0.51292706 2.6238103 2.4299293 -3.1547816 -4.169147 -0.60101897 -1.8545326 0.0041265413 4.7182593 1.7157673 3.3709588 -0.9626475 3.51332 0.16029918 2.9007645 -0.81176794 0.34321475 0.0006306693 0.8385581 -5.1039996 0.5548634 1.3147165 0.48139936 -2.2705703 5.019826 2.671463 1.2587733 1.883343 2.982576 2.5303626 0.2413026 0.004671611 1.401236 -0.6611185 -2.087914 1.8406017 -1.5069945 3.080576 1.2844611 -4.9105606 2.5438294 2.913998 1.1200348 0.8173388 0.76758283 2.0914447 1.0995394 -4.0729 0.20721987 -2.5935056 -1.8707944 -3.8332677 0.9989517 1.96685 4.2252975 -3.4255505 -2.5643835 -2.7136714 3.9797492 2.1308753 -2.7478702 -1.577616 2.5207095 3.6806183 1.1552025 -0.5098821 0.2894494 -0.9443091 3.4545012 -0.56359905 0.95494074 2.5777512 -2.2839723 -2.0449827 1.5842104 -0.6196606 1.4296082 -3.6479506 -0.47428888 -0.56768364 -0.6622543 -2.6381083 -0.70198125 0.109811984 3.7198446 -5.720344 -0.5428381 -2.574766 -0.42623192 0.8676378 -1.3062266 1.7749181 3.632694 -0.37932822 6.392181 2.4149506 0.23596974 -1.4467182 -1.7348866 1.9950281 -3.4361446 7.0249147 4.1850414 -0.9601173 2.6317415 5.419702 0.18666746 -3.6106675 4.8817563 2.6442568 -1.7176553 -0.0025163563 -0.4750892 7.503017 1.5844214 -2.6966062 -1.123384 1.4700985 3.0660357 6.2274303 -5.285707 -2.7095222 3.6280797 -2.7602043 -0.3555696 1.1245394 -1.6390285 -1.0191534 1.0407598 0.7715547 -0.6030507 3.6409395 1.2693809 4.792419 -0.6034051 -5.000626 -0.2762923 -3.0914083 -1.8144555 1.6890205 -3.3255374 4.735423 2.8660626 -4.1158605 0.3046044 1.5329505 3.2318 1.6232843 1.064236 -0.7033489 -1.1929417 7.371481 6.444386 -5.1829953 -6.488918 3.0029101 0.8601554 -3.000406 2.109558 2.7471647 3.29863 -1.9258261 0.9799223 2.014561 2.4705071 4.949731 4.454056 1.7284633 -0.95859605 -0.8874914 -0.40773124 2.2501092 1.9286848 1.389528 -0.49934128 -2.9391458 -3.14219 1.7632637 4.1014132 -0.48191237 0.07704036 2.2528472 1.0426545 2.1219654 2.9276593 -1.3642218 0.7254086 -0.093801506 -0.7697228 2.8443613 1.8684119 -3.2281086 -0.7538375 0.46865144 -0.027133822 -1.0147864 1.8698288 -4.481082 1.4185569 -3.9574695 -0.32969782 -1.668981 2.842397 -1.6522819 3.8479407 -0.8032608 2.794421 -4.0487866 -0.8567256 1.5263859 1.5175045 2.112037 0.30224234 -2.772216 -0.5461059 1.7633764 0.1770611 -0.7427582 -0.92744374 -0.40534824 -0.96196604 2.6820416 -1.4581754 -3.580546 0.92890424 3.4809334 2.2535121 1.727038 2.6688476 -3.0013387 -0.68834615 3.0496776 -2.3592727 0.8396245 -1.1167707 1.551332 -3.6136713 -0.38530004 0.17672855 0.22705162 -0.18573596 2.2685626 2.6923661 3.5664737 -1.0718046 -0.9073054 -1.4699465 1.6678164 4.6563034 4.608931 -0.5899449 -1.044005 0.11079925 0.6343337 -1.0630698 -4.2050858 0.46602347 0.44907922 1.5683234 5.4440036 -2.0673823 0.9589551 1.0314027 4.052763 1.0168042 7.149523 -2.5257688 3.5324452 -2.8401868 -1.5433097 -4.5591235 -1.0395321 0.6285385 4.880836 1.5062457	N-acetyl-L-methionine sulfoximine is an N-acyl-L-alpha-amino acid that is L-methionine sulfoximine in which a hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acetyl-L-amino acid, a L-methionine derivative, a N-acyl-L-alpha-amino acid and a sulfoximide. It is a conjugate acid of a N-acetyl-L-methionine sulfoximine(1-).
138911119	5.0206966 9.349565 -1.0837278 -3.1081166 -5.4014497 -7.0119953 -10.09453 -3.2316523 -1.4086477 3.0665438 8.536559 -4.1820188 3.5420384 7.625573 3.2667828 0.8253652 7.6961336 2.696691 -5.636892 5.318883 -1.6248028 -2.0233052 -3.232724 -4.2315984 -3.4421625 -4.091498 -1.6046962 9.950373 -3.443944 -5.1565027 0.26069912 -3.624631 -0.930488 5.7202992 4.112651 1.2048974 0.18889698 6.014162 0.4277207 -1.0278615 -3.0463073 3.7727926 7.100013 -7.938327 0.12968814 -5.9811687 3.1464474 -2.2090678 -2.4902508 1.5521818 10.884905 -4.7338285 3.1120503 3.2615762 -1.1180546 2.27917 -0.9831419 -0.6944931 -4.2601604 -0.051284924 2.8594184 -3.0806918 -5.07345 10.786603 -1.8926125 0.0073667765 -0.10690693 2.352119 0.875256 0.7607352 -3.4036765 4.7475905 -5.87414 -0.8635305 2.3711245 -3.1087513 -5.695909 10.708114 7.4230623 11.294997 1.3028964 -3.2760963 -1.083525 8.613526 0.5365904 -7.465668 1.133044 -4.631295 11.99084 -2.9553444 1.2976902 -2.4552927 -2.3065672 3.7871249 -2.3334107 6.417523 -0.23387763 0.76517606 -6.3439775 -2.157777 -0.7618774 -7.9371095 -7.156541 -2.1915336 3.4003906 2.5502691 -0.13855475 -12.602836 -2.891852 7.0872006 -1.9997365 -4.063512 -3.5015593 0.85090256 9.846288 -1.3227799 0.8587089 -0.02695208 3.1590197 4.338439 1.2077736 -0.5535321 -5.4704456 -1.4114434 11.179297 -12.356106 10.395775 3.6825473 4.0992846 6.9441977 3.9980268 -1.092265 -11.425825 3.5521073 8.63572 4.5571594 -0.32773226 0.606282 5.1809645 8.6187935 -4.533295 -0.8298466 -1.2882066 0.42450494 5.851214 -7.139736 -4.592508 4.240492 -2.2729948 2.711569 1.133846 -0.6878464 -12.250159 1.9404156 1.8275739 -0.6661874 2.664879 2.8804462 4.8597546 -5.7336445 -2.9476738 0.32647476 -6.0487456 -3.3628016 -0.7930082 -2.5458958 11.505348 6.090345 -8.834273 -2.3563333 -0.6548251 5.1082883 3.5990963 1.0452192 1.0618662 -2.4939985 2.8341415 6.1133256 -5.7579722 1.2589617 1.6566967 1.2799748 -7.9937105 -2.5697834 4.829675 -2.8004699 -11.655322 8.094537 -0.75744325 3.0000393 9.632068 4.473936 2.317822 -5.3475885 -2.3990207 -2.5815606 10.967741 -1.2579861 1.7044758 2.1826463 1.7349237 -4.8932586 3.7617152 6.683243 3.576491 3.8476834 5.3653817 -0.707013 5.0221076 7.8534174 -2.0108314 3.3234255 0.6978802 -3.3116164 5.773683 0.509854 -2.9771423 -1.0629579 2.1590228 1.4231486 7.9614587 -8.641166 -3.6825519 -3.8565273 -7.7474165 -4.3161793 3.9030023 -1.5670718 3.0396612 0.5838094 5.530098 9.458841 3.1032856 -4.949235 2.932588 3.513615 -0.1273281 1.5885375 -2.7494774 -3.895294 1.0692363 -3.171498 -4.845207 1.6013923 -7.5764585 -6.1389346 2.2047029 4.1140156 -5.5577774 -0.5890959 4.320393 4.944784 2.5751743 -3.017335 -0.44653714 3.966082 2.660623 -5.004774 2.9589217 -4.1197886 -3.7418313 -0.9790112 -7.4755764 0.16960524 -7.2725024 -2.8694282 -2.170086 -0.74153733 4.811894 1.285413 2.81255 -4.119532 -1.0570714 13.141062 8.613613 -6.3589892 1.4457364 4.747754 -3.8592827 -4.5702586 -12.006007 -6.6495953 -9.02424 6.020631 4.675128 -3.1663482 0.3381599 -0.869331 4.6075625 -2.101865 4.618022 2.526269 12.930793 -2.5438006 1.4000674 -8.820714 2.1369877 -5.1725583 0.28263527 7.163106	(-)-(R)-19-O-acetyltabersonine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-(R)-19-O-acetyltabersonine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative.
131708324	-12.497247 23.429262 2.757291 1.6354616 4.114332 -87.23958 5.979925 5.369264 39.73934 17.259045 8.078233 -22.284588 -37.010715 23.74137 31.337671 -21.064651 11.131146 -28.910173 -84.21159 48.202774 -39.338375 -50.634586 -32.232384 -22.678297 -26.385988 3.8484507 7.7663336 23.237682 -11.705933 -14.172511 -2.6688364 -1.9805837 8.561589 45.23043 50.60695 12.2469015 -19.318535 39.959663 4.5149064 -2.2493837 -34.663177 15.556819 1.8402476 12.282632 -17.403791 -2.9836092 7.671416 10.752393 -13.133458 76.33018 24.554222 3.5249758 43.402588 17.04699 43.51632 17.075802 -28.06137 35.425304 -18.020393 -13.106268 25.092552 -26.204794 0.30736065 17.400614 -36.49529 3.2109196 18.71924 20.530384 5.4603176 -18.519316 10.712667 6.733842 -29.543945 10.528583 -6.200934 -36.00455 -66.306175 48.437374 14.639039 27.702698 -22.362558 -31.695213 -16.50746 18.961134 18.913517 -15.328226 7.2884245 16.565712 32.336967 -8.425389 -1.1398749 -6.246156 -16.212946 19.059958 -6.5658455 -16.915453 43.067684 -3.8555481 -4.375337 -5.108078 13.364043 -1.8760507 -55.64491 5.0728006 35.130753 12.242992 -17.255693 -6.3124027 7.805393 13.309095 -49.138275 23.058025 18.04685 -11.349305 44.7594 -28.381771 -8.996123 24.128988 29.990778 46.557724 41.38641 12.731335 -44.277893 -34.20818 35.499725 -59.431488 65.9281 18.997887 -42.096333 28.989653 5.713832 8.807129 -34.89773 60.99576 69.55674 12.993385 28.867048 -20.688288 50.560596 47.579956 -34.893513 -7.307492 12.576985 12.382864 85.91596 -25.400753 -33.87348 55.687206 -35.480804 2.6050913 38.1764 -2.25746 -12.29387 -0.40440273 0.77531916 23.413662 65.783226 22.515438 61.496407 -11.274632 -59.359367 2.9103863 -36.61212 13.023285 19.675219 -15.412033 96.67359 21.451937 -49.627155 -11.779086 36.550777 36.156353 35.310135 -5.463305 -11.845401 8.212146 53.511524 53.314842 -12.984224 -9.064223 -32.72765 24.839245 -40.128803 2.7265837 8.239546 0.75476223 7.780804 -23.08521 21.344519 -0.122182675 30.29144 25.05069 22.847801 31.82441 -0.55626786 10.709385 25.166477 3.8635066 2.7759628 1.277943 -8.219537 -25.105713 34.076588 58.78211 18.720428 6.8874364 -4.724119 9.464172 6.727479 40.405 -4.962657 -7.2012625 -27.89307 -11.0171 -3.4870424 26.284143 -7.568837 -11.295417 6.3090944 -24.574791 -20.461756 -8.002212 -16.667374 35.171516 -12.403104 -45.01656 -28.625565 25.588655 18.991179 21.065363 0.5821001 27.652508 8.84556 10.507802 -6.694965 6.563324 40.760025 -0.8578865 -55.579662 -23.27602 -10.457028 -9.70488 -8.226484 -1.3368412 16.467768 5.982107 22.920712 -31.572891 -17.30778 -14.1620655 11.8784275 17.693733 -17.955631 21.077822 7.965663 24.691715 7.2823014 -53.576126 -14.951213 14.229123 -19.801218 -23.897284 16.11937 2.2342057 0.31986672 -28.341248 21.516953 24.140034 30.095251 2.704447 6.1325707 -1.7933996 3.6135292 21.747114 59.739323 37.541588 -4.18553 -26.244888 32.46564 13.640637 -11.086624 -11.262175 8.875249 15.223365 51.90984 -43.17492 -7.67733 -13.076451 52.829514 14.511269 35.94922 -36.32194 65.12697 -9.993002 6.1432962 -52.174515 -10.5770035 -19.182331 42.207634 14.22064	HP_dp08_0004 is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
6999973	-2.2198603 8.013384 -4.23301 -7.303325 3.4883478 -12.465268 -10.259603 6.002744 -10.428177 5.989285 7.3462863 -9.888282 2.1251988 0.04153082 3.1728473 -5.2031627 2.5699263 0.050994944 -12.299118 5.18859 -7.5859118 -1.1816571 -0.4713274 -9.817769 1.4813164 -0.15989906 -0.37267044 8.40412 -5.6769657 -9.596223 -2.5475972 -2.655373 2.3364673 5.3547363 -0.8961617 5.1683583 0.38147452 3.8354397 1.3225656 5.872766 -6.05188 3.2650533 0.40808222 -3.0496936 -8.258786 -4.1960773 6.958817 -3.704954 -5.335398 5.484032 9.049904 1.9931515 3.239507 4.1193843 -0.18533927 -3.232841 -2.9513621 -5.1998305 -6.8943477 -0.8187586 1.5902824 -1.5718284 3.2995229 2.0159 -3.6772964 6.2127833 1.2884514 1.3783634 -2.8130252 3.6332006 2.097827 5.7845864 -7.760454 2.7579832 -5.0211616 -1.049977 -5.179528 3.0987253 5.4445367 11.904305 -2.193104 -6.2004027 -3.4012237 4.3751364 -0.7307657 -3.7531788 2.1655571 -0.69828355 9.626931 -0.61295754 -1.814412 -5.658829 -3.3534393 4.7071004 0.30185175 0.12573805 -0.8160819 -3.6783683 -8.862064 2.6737833 -2.4182951 -0.22002377 -6.5185847 -4.1593037 3.9826043 -1.4770459 1.2906909 -6.214429 1.496313 4.698968 -6.3304877 -4.7197323 -7.7869163 -0.15990585 8.106486 -5.9633646 6.571439 3.2357163 0.45581996 8.514876 1.9164186 -3.5171375 -5.6612506 -1.2975997 10.069762 -8.763715 8.015388 12.640127 2.0550888 2.0594277 11.82323 0.35120943 -8.235621 5.843524 5.6156588 -0.22490169 -6.390519 -7.2265477 4.4640446 4.0380235 -2.24486 -3.23683 2.3156765 6.0288367 14.523153 -9.566518 -2.7678626 5.2154694 -11.424286 1.5543824 12.873808 -6.4853787 -10.360505 3.0086532 -1.9667101 -0.7283474 5.041453 0.9320403 4.638259 -9.492767 -5.444825 -2.8310049 -5.376024 -5.2769365 8.2803545 -5.5276246 15.0748205 5.2616353 -5.2820396 -5.360218 -3.434316 -1.1761639 6.5384192 0.49720654 5.4321513 -7.1361427 9.439293 3.200609 -13.191215 -8.578224 12.756961 -1.276852 -7.464773 0.061520554 6.9873295 4.4858294 -9.123515 1.6919444 -0.23341101 4.1719036 13.837068 -0.20988882 -0.3656575 -4.0099297 -10.432127 -1.3464507 6.2917275 2.6257515 0.84671056 -2.4480684 -2.8504393 -15.559992 2.142156 5.547888 0.114350356 -0.31823468 4.555361 0.79527587 9.46835 6.0046353 -1.8133371 9.516344 2.8562648 -0.7557045 7.0909786 3.464262 -6.892711 2.4633482 1.6885302 -2.6096845 3.8059843 -7.8587527 -9.495853 -2.651466 -12.516824 4.340863 5.023799 -3.7900524 -3.7176504 0.31430635 -0.22782944 9.462979 -2.862943 -3.3657455 -2.3784044 3.636 -0.36610624 -0.14212903 3.057723 -1.5490507 3.0710206 -3.821113 -4.0489907 -0.26063418 -2.0142515 -4.6974087 5.411928 -0.7518575 -5.9363527 7.142524 6.4714417 7.1477633 3.9513006 1.6826475 -6.3886175 3.7497087 7.594802 -6.0973487 1.5936716 -7.9123015 -0.12635234 -5.707319 -6.1261454 2.421003 -4.334953 -1.2067139 -2.4935427 5.821471 3.8792734 3.5252738 -1.7345836 -1.785303 4.522492 10.078471 11.097157 -5.43746 2.413708 7.445696 0.5928943 0.69300026 -9.450506 -10.256275 -4.3257113 6.9729247 6.7522907 -2.864771 6.7453337 -1.8450792 4.573619 -3.265522 6.530901 -0.36153474 7.1667547 -3.1223621 2.4632263 -7.1673813 3.7694364 1.5482001 3.2348385 7.0496283	N-benzoyl-L-arginine 2-naphthylamide is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a L-arginine derivative and a N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide. It is an enantiomer of a N-benzoyl-D-arginine 2-naphthylamide.
71581250	8.822973 23.494701 5.328003 -10.144396 7.2912498 -26.374393 -5.4999456 17.86403 0.875336 16.541155 19.765 -17.547789 1.8412124 8.625288 6.0205646 -11.222356 9.488718 3.6074393 -39.360996 14.310699 -20.528887 -19.197556 -18.72706 -22.652353 -18.490074 10.523488 5.879781 23.70352 -10.531773 -17.351442 0.15564926 -2.1890678 2.4217927 18.711102 25.599417 11.594374 2.353637 24.808292 0.16556473 6.1713467 -11.7827835 -4.4272966 -5.418021 -8.694546 -24.020075 1.9320376 6.0163794 1.749039 -3.1018276 11.626942 23.796432 2.77171 15.363351 14.416819 18.852448 -9.552889 1.6977876 -1.1008489 -6.628753 -15.782464 4.228486 -17.460888 10.543232 23.764345 -1.4765451 -0.4393947 5.663109 0.81883746 8.469714 -0.02418822 2.6303487 5.6488314 -23.774147 11.514128 -1.5906647 3.9363434 -19.040493 13.905143 7.225895 7.7344737 -11.484824 -8.736462 0.05088748 15.113269 2.5284603 -2.613985 12.0227165 6.446715 23.115042 -14.531708 -2.0613835 1.9488267 12.594891 2.337221 -6.3922524 -1.3356572 14.332208 -2.4851902 8.466489 7.0131764 12.929827 10.928847 -15.0728 -2.0445182 -5.8443394 2.2308571 2.1261196 0.96705085 10.556992 25.995678 -20.173801 -1.3078368 -17.89992 -5.1685176 12.9253 -2.921164 -5.985618 5.774366 16.827417 19.75612 25.022123 -0.13590083 -24.600508 0.26295412 14.951237 -32.03379 32.566383 21.275126 -4.6867614 25.572298 19.5935 -3.7326176 -19.927795 21.390228 31.202566 -2.850159 10.165064 1.5250264 34.342445 17.829752 -4.742987 -4.3898153 6.102104 19.022312 32.74799 -32.152027 -10.525355 31.96247 -29.352486 3.468186 16.076557 -0.56883574 -28.31054 6.5661707 -9.34474 6.512184 20.720415 26.56012 33.081085 -12.75018 -20.794815 4.4314213 -24.135994 -13.320443 14.37176 -9.886664 31.828163 18.9156 -17.67612 1.8559842 8.242973 17.36876 11.12599 -4.591131 -0.3729053 -5.080019 32.278843 11.062683 -8.535635 -9.233328 2.8035996 -1.3838803 -9.8400755 -1.9510229 19.7662 4.7954307 -4.0580883 -5.021045 4.9210024 3.0026543 16.370922 19.45138 2.7839422 -6.4314275 -3.1775231 10.337356 5.2509384 -0.14580338 1.6340563 -0.090047345 -9.306232 -9.687347 13.762312 16.0359 3.8714604 -1.3486165 2.9650195 -5.541842 12.940049 11.841091 1.7181811 6.007252 4.9280295 -2.773436 3.2317142 9.520491 -7.592094 5.7003317 17.636236 -4.059108 -5.919876 -3.0007896 -11.644628 10.813273 -26.842701 -7.4474807 -10.085449 1.100345 -1.3283054 2.2934928 0.9874677 13.50459 -8.401061 -7.7796535 -0.23117521 1.6145388 23.062176 -5.3289986 -6.6717057 -7.85346 3.5280468 -1.6630235 0.16283974 -7.0730386 12.122872 1.8280934 1.5490716 -9.732367 -6.3747125 5.3872333 18.242937 7.513807 4.9935536 1.9782766 -0.84935105 5.102292 9.501948 -23.581398 -11.022592 -6.548289 -1.4495912 -13.263919 -6.4686995 -5.112007 8.813343 -2.858787 11.790215 -0.93644303 13.978982 -7.8768487 -3.8435276 3.1327846 13.197838 -1.087975 20.431047 13.908268 -5.3739157 -13.11965 5.072492 -1.2421509 -3.14104 -4.1060305 -10.855942 0.24476814 17.249582 -5.9540215 1.1343398 -7.7772865 13.774693 0.07560912 18.296473 -2.5308459 17.321405 -5.2685013 4.839066 -19.045923 0.65573627 9.397673 8.790987 9.743517	(9Z,11E)-octadecadienoyl-CoA is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,11E)-octadecadienoic acid. It derives from a 9-cis,11-trans-octadecadienoic acid. It is a conjugate acid of a (9Z,11E)-octadecadienoyl-CoA(4-).
3654103	-1.0081403 11.024695 -2.8787313 -5.5793605 0.99808013 -8.512347 -15.622472 3.933938 -9.931115 2.4522686 8.519305 -7.7169685 -1.6130774 9.954697 2.3296518 -0.7990673 3.0289977 2.3901176 -10.279339 6.488072 -8.591813 2.2758074 -3.542234 -10.218134 0.7929424 -1.4855756 -2.1910148 10.455263 -3.5072312 -6.68208 -2.3001568 -3.4181402 2.0397434 4.041049 -0.9894122 5.2773843 6.239993 2.5241704 -3.4221036 -1.424012 -8.03995 -0.23217328 6.269323 -2.997267 -5.0664845 -2.6758897 10.228701 -7.7094517 -2.41079 1.8687097 9.589433 1.611572 3.385429 -0.96001613 -6.296123 -0.4674421 -3.8496833 -4.66111 -8.266481 0.053172432 1.1337888 -0.95122874 0.015822686 6.1195827 -0.09894551 3.8376772 -3.073738 -1.1291025 -2.2198427 3.8570552 -0.42179215 6.4628253 -1.3245739 0.45354515 -2.5756588 -0.39609838 0.023466215 11.003648 7.7776146 10.618293 0.9120579 -6.3987875 3.549139 1.8317685 -2.2210882 -6.837844 5.1579256 -1.4850487 14.513833 -2.5955303 -1.622776 -12.0378065 -1.9329076 2.364106 -1.477477 6.4597316 -7.3389635 0.38276416 -12.002962 1.8705741 -2.7001834 -4.7650576 -7.679905 -5.1544075 4.238213 1.6571112 -1.3082727 -3.9382973 0.2504848 2.9613628 -1.3730174 -9.571879 -6.371914 -2.901591 11.347901 -6.4827895 2.4916363 2.9181404 0.9879964 6.3057404 -0.68886226 -2.4248214 -8.407103 0.6304372 9.944617 -8.400342 6.0424747 9.9627285 2.9232836 0.23275772 6.5753713 -0.35755733 -13.828196 6.054228 8.187514 3.3182151 -4.0907345 -6.192509 0.16888528 2.2913198 -3.3183963 0.175909 3.5635395 4.714278 13.63188 -7.3745413 -3.1860669 4.8922424 -6.7878275 2.57684 11.942841 -8.509503 -12.395419 1.8296379 -1.4862088 0.34199604 3.151541 0.054604113 1.7026191 -9.060038 -0.54836714 -3.5268424 -10.218901 -4.766931 2.69848 -5.1720486 17.41621 4.069914 -2.3337405 -3.8958251 -3.605046 -4.2603846 9.163509 -2.7654026 5.5646214 -4.579775 4.959574 -0.8265601 -11.115829 -1.3789091 10.726854 1.0861511 -6.784989 0.14062995 7.0049186 1.8030983 -7.640654 5.3826118 -3.326373 2.0903194 11.908441 -3.853634 0.18338338 -5.0856767 -8.3829975 -2.378296 3.5180593 -0.79261947 -1.3785238 -0.39305428 5.36429 -10.5796795 2.686711 2.156048 4.747555 2.6949978 2.4856713 -4.8538594 6.6368704 4.690064 1.8666221 7.103667 1.870183 4.5371327 7.0028653 0.40306354 -3.035759 0.7490394 -3.2437243 -3.1920109 7.5424414 -13.466531 -7.1176133 -8.250121 -11.363925 -0.23958018 6.279509 -5.588924 -0.21868096 -1.3951411 2.0257027 9.607008 5.2262025 -0.81741905 -0.4803613 -0.6141081 -3.723272 1.9953545 0.61507857 -1.6565413 0.11868439 -9.327632 -6.9367256 0.51508003 -3.4560914 -3.3304498 3.077702 0.93367237 -9.246801 4.245864 6.776405 10.576145 9.116795 -2.2013025 -7.705002 0.5424214 5.7591543 -4.537808 -0.15207791 -9.013183 -2.5752926 -0.89899 -7.7758408 5.9429145 -8.7229805 -3.4258342 -5.654555 -0.14936046 2.7778668 6.8308277 2.3409648 -3.7370794 -1.7215593 9.132297 16.907774 -6.9585757 0.9836967 4.6160054 -5.8229165 -1.6507163 -11.534754 -9.257675 -7.870504 8.87102 5.2832823 -1.4967932 5.03798 -1.5323575 4.897906 -2.2172606 1.1603597 1.2991964 10.354596 -7.512274 3.1598272 -6.5917964 0.37806332 1.4955118 -0.7640593 4.7771006	3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol is an N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist. It is a N-alkylpiperazine, a N-arylpiperazine, a secondary alcohol and a member of monochlorobenzenes. It is a conjugate base of a 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+).
21604864	1.6492398 5.98254 2.8181052 0.07898733 0.5377086 -11.34002 1.0665672 1.9870872 6.341937 2.9340975 1.6882195 -3.6545713 -4.553314 4.107818 1.8067629 -2.3010361 1.8978307 -2.93205 -12.089568 5.408076 -4.691329 -8.388707 -6.7188005 -2.5549982 -6.4077044 2.0890594 0.5006812 2.906209 -0.28638554 -3.648593 -0.54682934 -0.7022143 1.8549476 4.4173856 9.129431 0.7510494 -1.1366634 5.1418796 0.48124033 0.08504688 -7.119402 1.7909155 -1.2573965 -0.72696745 -2.8099704 2.0425172 1.6755552 1.5085051 -1.750074 6.7695785 6.096754 -1.9919038 5.489569 1.197907 8.341234 -0.74929684 -1.9278679 2.5579684 -3.6994972 -1.6158895 3.4857202 -4.1340837 0.8236179 3.3185437 -1.4375678 0.4673779 2.2251024 1.9848827 0.34159002 -4.352413 0.9612694 2.9463332 -5.204544 2.1068354 0.65129995 -2.0978699 -8.340606 4.8962755 -0.29049325 0.56372553 -2.8417637 -5.2372255 -2.8101912 -0.38845938 0.57732224 -0.4655752 6.62305 2.428329 3.7555676 -1.0860778 -1.0210366 -0.51482207 0.5143282 0.17130886 -2.0506568 -0.7094322 7.226251 0.8624514 1.3787161 -1.5426246 5.1526346 1.0963377 -6.936598 -0.6621461 2.5056832 0.39545792 0.6372003 0.34288776 2.9717774 2.6837652 -4.9281216 1.4786495 1.9197301 -0.658929 8.320172 -2.8327086 -2.0028987 -0.2006411 5.8939943 3.121939 6.6244726 0.11359231 -9.2255 -1.5344517 2.6286492 -9.192002 8.031635 5.3627415 -4.5736423 5.0033135 0.70004135 2.2885044 -5.739456 6.729323 11.078179 2.1897943 5.7347455 -1.559314 7.613521 6.0572677 -1.8611435 0.15824878 1.2102977 2.5112455 10.900669 -3.5164006 -2.7387085 8.866974 -5.792201 1.3818175 5.752034 2.1984327 -6.6768355 -0.5051554 0.26604554 3.8098273 8.868005 5.5343704 8.619434 -2.1803246 -7.604524 2.120967 -5.2318964 -1.0005417 2.7524116 -3.0341935 13.047254 2.9184148 -6.538268 -0.28254315 4.9315214 6.5004563 4.5025673 -1.9106381 -1.562192 0.17513168 6.892982 5.3301005 2.425936 0.12547992 -5.198152 1.5367671 -5.2054677 -1.3800756 0.17978966 -2.270334 2.837508 -4.1916695 1.5833151 -0.87410724 3.1577103 4.622528 1.4882419 2.804534 -1.3824633 3.4900858 1.6600447 0.21188672 -1.7512863 0.09752198 -2.405741 -1.6512988 3.8724284 6.6792502 3.3722851 1.0859488 -0.7817593 0.77924097 2.2971435 5.5286527 1.1836181 -1.0194918 -4.14296 -0.8684653 -3.4398878 2.8190992 -0.49818125 1.5216789 4.9226136 -2.4635289 -2.2047372 -2.5107105 -0.8738129 4.80213 -1.9247177 -6.580318 -3.6848166 -0.13425179 1.7913636 0.18039954 0.11819552 2.632686 1.2951598 1.9349144 -1.3974797 -0.5443392 6.7907915 -1.7834988 -4.4488964 -2.761202 -1.2174774 -1.2594242 -1.3121724 -1.2607112 6.082584 1.1283292 0.2934866 -2.2025855 0.24561298 -1.3094803 1.8228574 1.3337091 -2.3991652 2.2722611 3.1507206 5.027204 -0.62914073 -7.699863 -3.294273 1.4342307 -2.7883165 -1.6979444 1.8331087 -0.21261448 1.9009917 -2.0533512 2.7537866 1.0150206 3.66394 -0.63143206 0.6399808 2.1103442 2.5055227 -1.8892854 8.051616 7.5783095 0.71552765 -6.049035 2.758942 3.4999819 2.7828493 -3.6783211 -1.7298962 -0.8273955 4.5023427 -5.301002 -1.6352139 -3.521173 4.5471387 1.4775954 2.9324234 -1.9930553 7.365278 -1.27042 2.2005038 -5.6329503 -2.448256 -0.056313902 4.022423 3.2137706	Alpha-D-glucose 6-phosphate(2-) is a D-glucopyranose 6-phosphate(2-) obtaned by deprotonation of the phosphate OH groups of alpha-D-glucose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-D-glucose 6-phosphate.
44558863	0.12204003 7.07774 -1.4213623 0.11520825 1.2538395 -8.484284 -5.121487 1.1536093 2.82079 3.647554 5.2838225 -6.8288875 -4.5951123 9.024569 0.5761115 -1.7936982 4.091858 -1.9864641 -12.890977 6.0257697 -4.6927137 -4.2311764 -4.0247226 -0.6986814 -4.4306636 1.3175931 -1.917337 2.792685 1.6318072 -5.6202435 0.16500078 -0.08161712 2.5715423 6.0071044 6.1481776 -0.63553345 1.4056566 3.2139661 0.32792708 -3.7413626 -3.985642 3.3253021 0.8824063 -1.6703571 -4.8322835 -0.51468503 1.9011805 0.8744487 -0.6042077 3.4907267 5.090426 -0.50394934 2.8970106 1.2392541 1.9393861 2.041579 -1.9346626 -1.688845 -3.836911 -2.5377364 3.960281 -1.7260846 1.3662754 2.146055 -3.4234328 -1.0811274 1.2236947 3.700493 -0.12855762 -0.7751244 -1.2061452 2.4365263 -4.8729467 1.2789792 -1.3251197 -2.249922 -3.197678 6.378232 2.9796283 2.1233313 0.008327204 -5.439315 -1.1613611 2.0481522 0.38342315 -2.2748547 4.7549253 2.9389138 5.803057 -2.8854744 -1.4323901 -5.5927625 0.72549105 0.26582152 -1.5729543 0.71047056 3.8442898 0.02274993 -2.89644 -0.21127462 1.9098309 -1.3687131 -5.271555 0.24549025 3.666774 1.8952382 2.9636853 0.61003816 -0.23420195 5.572816 -5.1244354 0.926615 1.1349647 -2.8034759 8.730615 -3.541616 -0.5450062 -0.09052622 4.3911805 4.4490986 5.435337 -2.6008027 -9.170047 -1.6267115 4.3715076 -5.477776 8.424278 5.7077026 -1.8752595 6.16009 1.4256127 1.3256567 -8.041496 5.6020966 12.11073 2.8075078 3.7135673 -0.5467893 5.827295 5.3583364 -0.6444747 0.8737611 3.6533082 3.304526 10.7628565 -3.0033445 -5.26089 8.715033 -5.512517 0.83696914 5.7964997 -1.425566 -8.121235 1.0674523 -2.6504464 3.053952 9.0237 5.3484983 5.3671093 -5.2278748 -2.2118194 -2.927794 -6.6639495 -1.8561827 0.4103144 -4.490886 16.05911 2.3794188 -4.459871 -0.50336915 2.1411989 -0.07211771 7.3280864 -1.9572567 2.609326 -2.6070695 6.8057685 0.85675526 0.17312653 2.7588296 -1.3143803 0.7874475 -3.7352016 -2.4521787 4.8362713 -1.1109459 -3.069747 -0.679505 3.3839371 -1.8210281 9.789949 1.0143489 0.053451817 -1.3122826 -1.0179828 2.2945697 2.7073953 -2.3041124 -1.1807617 1.0770344 1.8461616 -2.8047984 1.8294451 4.9351835 3.4593139 1.1360583 0.77323 -3.6169915 4.950734 3.7453423 -0.35700488 4.1554565 -0.0470623 3.4064755 1.9521934 4.83341 -0.84911174 5.348491 -1.3873484 -2.4457295 1.0442448 -12.2284355 -2.8848999 -0.4194548 -4.35725 -4.677291 -2.539157 -2.4082284 3.3452046 -1.121387 3.0295634 6.6154556 1.3712219 1.7752228 -2.6464834 0.7801788 3.233678 2.2197678 -2.233465 -3.6861327 1.4598856 -4.977364 -5.4452915 2.4909306 0.3504598 -1.26989 3.4089332 -0.9197584 -3.264196 -1.7592381 3.832775 4.5581264 2.3182137 2.784935 0.9247319 5.9112372 0.19427624 -6.545518 -2.2274325 -1.7609154 -3.5709376 -0.89246184 -2.1175265 3.7498329 -0.84627175 -4.104798 0.86316 0.95429444 1.3829211 0.0072435737 2.0948598 1.9356178 1.4224316 2.2050488 11.07495 3.283806 3.7279105 -1.8352442 0.05802059 0.90569943 -0.38894996 -4.293137 -1.8761892 2.416172 4.0838223 -4.179526 -3.0375195 -3.6311374 2.4214416 1.530979 2.2026904 -2.7679288 10.82371 -2.704677 1.5551295 -8.01642 -0.631943 0.9732481 2.628722 2.7477622	Gemcitabine hydrochloride is a 2'-deoxycytidine hydrochloriode having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine hydrochloride is used in the treatment of various carcinomas, including non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. It has a role as an immunosuppressive agent, an antiviral drug, an antimetabolite, an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor, a radiosensitizing agent and an anticoronaviral agent. It is an organofluorine compound and a hydrochloride. It contains a gemcitabine.
53493850	0.096842304 4.9306083 -0.33864814 -4.4183517 -2.547384 -6.6805577 -8.598169 1.5976937 -5.265641 4.9343705 12.196428 -7.2324114 4.7702026 8.567993 6.30218 -4.6178 4.2456923 -0.5382843 -10.707696 4.2539682 -2.7109978 -3.2358425 -0.40872255 -7.5052757 -3.63498 -1.4891593 1.9485642 12.133346 -3.194964 -6.450598 -1.2784394 -0.82181084 2.2652965 3.1339486 4.588639 5.159151 3.3019655 2.159127 2.2805266 -0.16822448 0.33368608 2.8166761 0.12218943 -6.5178266 0.8799997 -1.3985522 5.571221 -5.115428 0.22866565 0.8000772 9.15668 -0.4985547 1.5301403 4.1966224 -1.5969685 -0.22730815 -4.6436534 -3.2335038 -2.518971 -2.298013 -0.025937006 -0.22729558 -1.7442565 4.621413 -0.6332567 2.534103 1.1608711 -0.004375361 2.3876219 -1.3987007 3.926642 1.5844672 -5.8625517 1.2957537 -4.0448737 -3.0656283 -8.710238 9.594542 6.473808 6.7591395 -0.2772779 -3.4938757 0.6372541 2.7320132 -0.12464456 -2.3254168 -3.1218188 -4.8265343 9.260219 -2.7725194 -1.7785889 -5.5386715 3.5968919 1.6501173 0.4046083 -0.6911299 1.8481505 -0.933365 -4.6320677 -0.32828778 0.5824584 -5.0164523 -4.8066897 -2.4883375 0.5863057 4.0669227 0.502182 -6.2539454 4.1822085 1.5456858 -2.825548 -2.2773554 -8.281611 -4.4794035 3.937683 -3.3993886 -0.4668898 3.8138196 2.4776523 6.985448 4.759519 -1.8081722 1.6192775 -1.6693419 8.519513 -10.703684 5.937665 6.2388225 -2.235355 2.5725658 3.0872974 -0.7294586 -8.882012 2.123578 6.397875 2.6663575 -2.7153673 -4.9918804 4.6123343 7.6259737 -1.6820399 0.66833234 -0.94693625 4.8905506 9.990694 -12.436775 -2.5492964 2.1759088 -4.8841224 -1.2306389 4.1817365 -4.1581235 -12.127499 4.291055 1.2536974 -0.6305304 0.3211016 1.7974461 5.120367 -8.254016 -4.497351 2.281798 -0.6212374 -4.1251287 8.547777 -0.47600067 7.4541063 8.268886 -5.3584986 -3.0445395 0.51319396 5.4032683 3.9810004 1.3819624 0.6483076 -3.0266092 6.897989 1.3207601 -5.0936604 -0.05935453 5.405805 -0.9869212 -9.102837 -2.7592015 2.2227783 0.31746277 -9.741021 2.5622497 -2.2425473 -0.73486966 5.4108334 0.19068062 2.732455 -2.0226176 -0.4812251 0.46983612 7.7296114 -2.7825508 1.0969808 1.330788 2.0007374 -4.1057973 0.9760154 3.5037181 -1.03627 -1.3379395 1.3104781 -4.474758 6.546378 0.359971 -2.557787 6.5847135 4.265 -0.8962519 5.6287246 -0.23329526 -0.8091484 1.6789012 -0.06526169 -1.9839168 2.9023674 -3.641111 -7.8323355 -2.3338094 -6.4399824 3.4849343 6.1135488 -0.9539985 0.9791706 -2.051476 2.9477494 10.407974 2.77473 -4.1303205 -2.5559034 -2.496593 -5.0669594 -1.939392 -2.5219285 -4.5944576 -0.5437534 -3.1139135 -2.4555519 -1.1453388 -0.753923 1.1336638 1.4625008 0.0006598234 -6.003234 3.4908826 1.1127663 5.273327 4.718663 -0.65519255 -3.2661579 -1.7904439 4.253919 -2.5535553 -0.7229533 -7.145623 -1.0129515 -5.616425 -7.2731457 2.5980277 -7.0793443 2.165012 0.032386735 2.2865016 1.7751322 2.8809073 0.6423639 -5.151444 2.223396 7.74559 5.343788 -1.4531703 3.3004527 7.8899975 2.5866733 -0.62458616 -11.594181 -0.69159085 -6.5645 6.5927134 4.167587 -1.1841383 3.514513 -0.3760414 5.215167 3.7101946 2.4341388 2.9636614 4.7959733 -1.2142072 2.020998 -4.155098 0.6060116 1.0939585 1.1884505 4.7899423	Nigerapyrone H is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1Z,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as a metabolite and an Aspergillus metabolite.
126456472	5.277031 11.653984 1.3078468 -6.964125 -5.2424617 -8.07072 -8.198533 1.4829161 -11.481539 8.318939 14.713025 -6.46734 5.311024 4.702982 2.9595833 -4.1935587 6.4168353 5.5467997 -15.191463 5.003864 -2.777906 -3.8497148 -1.3075262 -9.322503 -8.202662 5.7468605 5.6428742 14.180224 -5.4787197 -7.0616617 -0.7508776 -6.8212657 -5.4876227 5.208543 17.128897 8.920459 1.4555299 6.612244 -1.2811438 5.8657055 2.8929195 -8.944038 -1.5882906 -0.2606962 -8.705745 4.418238 0.11295308 1.2508485 -4.3542805 2.9050388 10.190817 6.782385 7.4953732 6.499646 1.8379759 -4.588852 -1.9001193 2.2094197 1.3065742 -5.818429 1.2604723 -9.8341675 -1.377171 11.338701 1.824457 0.7933507 4.6836433 0.42500126 5.0627117 -12.8637705 7.3462276 0.3156572 -6.3237658 -0.45606017 -2.6826394 4.369872 -6.180227 8.991853 4.7951097 4.8228936 -4.2403884 0.8153323 3.5712066 11.873029 2.2827911 -2.92995 -3.8952653 -1.1945057 10.685258 -7.8732944 2.1378696 1.281167 8.041682 -3.084382 -3.1262853 2.1792197 -1.9690558 1.4419823 -1.8253804 2.8957055 5.7253895 -1.0536656 -6.4275208 -3.5656 -6.5834537 5.534068 -3.7949526 2.3645387 4.88615 6.021952 -6.138246 -2.0225735 -13.3931875 -6.1224604 -1.046714 2.0583475 -10.310902 8.65134 6.7242875 10.595292 14.977244 -0.70630175 5.4801564 2.7921467 10.24947 -19.604578 10.643633 14.916671 -7.568686 9.579377 10.558058 -7.0625267 -4.9807725 0.86083275 8.619753 -6.995895 2.3953643 -1.1895599 12.797055 3.866373 -1.2341826 0.2673996 4.2246313 6.4651117 8.914359 -16.542099 -3.4929447 8.926552 -6.924105 -2.6034718 -2.6802938 -3.5064957 -12.503009 3.1949608 -0.11673201 -0.79118836 -2.2532775 9.28335 13.681729 -3.5343702 -10.89196 9.130029 1.9614444 -5.919795 9.7013645 0.9176334 2.3044322 9.996673 -2.166591 5.2878184 -3.0680523 9.837884 -1.291737 3.2632139 -1.6824095 3.5167422 12.327838 3.5418599 -5.1411037 -5.416434 1.7830572 2.811552 -8.078977 -0.4082799 7.0565376 2.3542285 -5.758757 -2.3441038 4.6102247 7.9186554 3.8900635 12.0253935 2.2215345 -4.280786 4.478342 7.7119946 8.718631 3.12966 6.574914 2.0227764 2.6613996 3.6323562 1.9871229 -1.4546584 4.8835597 -4.3794518 1.3013606 -7.4917297 5.9757338 -4.20553 -1.2486002 3.0225337 7.7412677 -8.609871 4.792654 -4.3356752 2.7685692 -8.527784 5.5558686 -4.1187344 -3.0567951 9.521361 -5.1202497 3.7407978 -16.104925 5.3485384 -9.072472 -0.89706564 -4.8571496 6.854396 6.059 2.6982036 0.99072915 -5.259447 5.856202 -3.4293427 8.283934 -5.3326097 -9.002924 -10.206769 -3.8983476 -1.3645691 1.7790147 -5.1451497 1.5462081 6.5804067 -6.04632 0.9323211 -5.1361775 12.305545 10.472315 3.457143 -0.28870803 3.8134487 4.193426 -7.1824646 11.803511 -0.58106816 -9.788884 -5.3743086 6.956331 -5.1923695 -4.4831915 -4.376882 1.2814418 5.0383105 11.053307 -2.8757417 9.34467 -3.1810124 -4.7126327 -1.5333076 -0.92897224 2.7378142 -0.35215086 13.712876 1.6930448 4.2051077 7.019181 -5.5472784 -8.998416 9.05595 -4.8207407 4.5622773 8.886934 8.419543 -0.3265184 -3.9057448 8.328956 8.184414 5.686099 2.4989352 5.541833 -3.3191051 2.0873923 -0.6511249 0.094205245 2.4025955 1.85326 0.46301827	(4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate.
91666343	2.4128873 1.74667 -0.65857923 -3.9495215 -4.474787 -1.3623991 -1.4168867 -0.2864901 -0.11274097 4.8348317 4.9344273 -4.314648 0.17897585 4.9196925 1.7806345 -1.0199794 5.0801363 -1.3428158 -5.6233535 -0.19273865 -0.75648105 -5.277005 -4.556596 -1.3631395 -3.9349642 -0.008681849 0.59292424 8.816999 -1.0547243 -3.7256045 1.3064752 -0.43558118 -1.7110636 3.0006027 7.2625837 1.187382 -1.3706039 3.5410483 -2.2413566 -0.5523823 -0.3889115 1.084746 4.389512 -4.166981 -2.4241915 0.7020403 -0.22458747 0.6068544 -1.1400547 3.451774 4.0553455 -4.0091844 2.4485831 2.1188323 1.7197056 3.0944865 -1.1574167 3.0530467 -1.0034597 -2.7518504 4.0733604 -4.5499415 -0.31175616 10.02747 -3.0589328 -0.4887352 2.2404406 0.119118035 1.5814481 -1.2832597 -1.3701686 1.0592856 -6.2853117 -0.138467 1.3945189 -0.22420165 -0.9890721 5.3663745 2.7165797 1.3342633 -3.2837112 0.41501403 -1.2524785 5.4564567 1.6522455 -3.05333 2.092301 -3.2802427 6.497414 -1.7653315 1.4802637 0.33359787 -0.321493 0.5889527 -0.99824846 3.541466 0.34691066 1.8388937 -1.3003969 -1.2141483 2.1644654 -3.8261087 -3.8857305 0.10453939 0.7372754 3.2215617 -2.930812 -3.2071288 -1.1947486 4.748482 -3.7685022 1.874029 -1.9372895 -1.4411663 2.8191204 -2.9728577 -0.50873613 1.1716367 2.8959112 6.4235153 2.0442293 3.2237465 1.1869782 1.5733163 3.5178642 -7.4956098 5.06873 4.303147 -1.8859565 4.3018746 2.3767128 -0.35292876 -7.594343 2.095649 5.154549 0.53477883 0.7444766 2.7184079 9.291593 3.9891229 -4.440409 -0.75667703 -0.8739037 3.0818613 0.896217 -8.665128 -3.7761726 2.041643 -4.047953 0.11568886 -4.9172606 -0.45150858 -7.3184342 3.6928082 3.7483258 -1.2344881 2.4600077 4.741582 5.661911 -2.9954119 -4.4653983 1.2646879 -2.3844981 -4.0484505 -4.0112805 0.4114535 3.851766 3.5112383 -4.8823013 -1.0577005 1.3803289 6.528369 -0.76473284 0.9646016 -3.6493034 -1.8098364 2.7771926 5.581499 -3.1095214 -2.0108118 -2.5823338 1.4912337 -5.127987 0.9070459 3.9716258 0.87507 -3.664455 1.7333302 0.7899633 1.2207409 2.7774208 5.677914 1.7649764 -3.824881 3.1230133 0.3529328 5.295746 -0.29053396 1.7644385 3.310365 1.7122517 2.5141554 2.5135565 4.5758615 1.8254235 0.50552684 3.5080652 -1.77133 2.2850056 2.207433 -0.8964054 -0.669263 -2.7809052 -5.5030546 2.1379309 0.26734272 1.8071682 -0.87360066 2.125821 1.6901871 1.1324278 0.36720127 -2.8127508 0.6689366 -3.8380895 -1.4614673 -2.6325438 1.7740927 0.06910813 4.507343 0.42821765 0.6185046 0.14998001 -3.1642835 2.4999774 1.0363101 1.3277234 -1.8196042 -3.0592756 -6.8323183 -2.1601956 2.007705 -1.0760267 -0.14174251 -2.8603773 0.10473238 -1.724631 2.0591884 -3.0080495 -0.59630525 1.4999527 -0.06613765 -0.26663604 2.1268673 1.051786 1.5134859 2.5077775 -1.965167 1.0179657 0.18867597 -4.210022 -1.6773549 -3.7465074 -0.10721788 -1.3985009 1.0821772 2.4032967 0.6920521 3.2217438 -2.0761113 -0.35583764 -2.8514743 -1.9628966 5.329243 2.694407 0.6269601 -0.77286756 2.3642743 0.006959468 -2.9613748 -7.8840747 1.505167 -2.603631 0.63636816 1.6206194 -2.5372996 -5.144857 0.19124015 6.225151 3.8010426 4.079489 -0.32566744 6.7453475 0.8352488 -3.3501384 -7.612749 0.6850209 -0.3855746 1.4077202 3.1903923	Cis-sesquisabinene hydrate is a sesquiterpenoid that is bicyclo[3.1.0]hexane substituted by a methyl and hydroxy group at position 3 and a 2-methylhept-2-en-6-yl group at position 4. It has a role as a plant metabolite. It is a sesquiterpenoid and a tertiary alcohol.
136041721	0.90016407 7.4794517 -1.8817953 -0.12594008 0.6504318 -7.472877 -4.109422 4.1426573 5.796851 2.6905417 3.8134441 -7.2158866 -2.2568748 9.76448 1.4908487 -0.77157897 3.1323442 -1.1611688 -15.597279 5.130268 -5.0255756 -6.260697 -6.72303 -3.880108 -5.473902 -0.6770863 -1.4990417 5.947316 1.3490928 -4.4591894 0.78955877 0.028138697 4.063636 6.738157 8.425548 2.2235782 -0.4968415 3.4781349 1.7019252 -4.1319737 -2.3525279 0.8161995 -0.0125618875 -2.200283 -3.7942278 -0.1554207 2.6498497 1.1345882 1.389887 4.784323 4.641458 -3.0303326 3.8924441 3.9909925 3.1334302 -1.3408548 -1.8214054 -1.9917027 -4.448251 -2.6609392 0.21079433 0.013513356 1.9970366 4.162904 -4.0337124 -1.4439043 0.9413196 5.26681 -1.0079353 -0.21575545 0.5793499 2.1272016 -5.815857 -1.2284207 -0.913041 -0.6464795 -5.1386523 7.692593 4.8828654 3.4340312 -2.5232139 -6.3638635 1.9334259 3.8166966 -1.4848074 -0.80256885 4.3594403 1.7188784 5.230717 -5.65555 -1.094971 -1.9239413 0.8230006 0.030895859 -2.4710648 1.3033575 1.300708 -0.2290372 -1.4816706 -0.90525067 1.2294716 -1.5900704 -8.094069 -0.49547738 6.3855195 0.5613076 2.3620145 1.1915556 -0.3133888 5.12117 -4.751306 -1.2682161 -0.10230452 -3.8549268 9.808226 -4.238239 0.64072573 1.6597728 6.7401586 5.5534806 5.7279453 -1.6553911 -11.906164 -2.5361934 5.8542876 -5.7502365 10.801731 2.7458339 -2.8313181 5.625685 2.8186536 0.7488136 -10.649406 7.1974297 12.979234 1.9835398 4.427753 -0.5534551 7.647062 9.007097 -0.29441407 -2.7310865 1.7736351 5.792028 9.599492 -1.0870955 -5.6512494 10.461656 -8.790924 0.4080582 6.165267 1.9073118 -12.688366 -0.4793436 -1.7995617 0.6225098 10.79334 4.3543468 4.0451584 -5.540373 -3.3882382 -2.0954635 -10.383061 -2.4580526 1.4249574 -6.916033 14.534585 4.895747 -3.5790164 -1.3922473 0.4679587 -1.5549912 7.105972 -5.1371403 2.0933156 -1.5916148 5.3219066 1.3160954 2.7671013 3.6124616 -1.7771107 -0.6212888 -0.8565547 -1.7577755 5.942675 -3.220614 -1.1793178 -1.1645098 1.6363865 -3.3526628 8.82672 1.6277264 -1.3700114 -0.78805274 -4.012672 3.7526004 -0.80588007 -3.872733 -0.34774324 -0.30930847 3.7468085 -4.344148 4.4426126 5.335089 3.4664316 2.493527 0.15183315 -5.0703316 4.202785 2.7560327 1.316374 5.655847 0.45767146 5.394965 2.5825093 5.1987367 2.4102192 3.0147398 -2.329718 -2.6175895 0.51030123 -12.480597 -3.0762653 1.8162253 -5.856285 -5.321347 -0.8239366 -7.071192 3.7548952 -3.6037798 -0.1823433 3.3104649 1.4913982 0.88757086 -2.0453506 1.071761 5.9219112 0.5035373 0.1638952 -1.1252581 0.76367897 -7.9678564 -3.6472301 0.83930016 1.2292514 -0.57006955 3.4959404 -1.0960238 -1.1556857 -0.7174518 4.797783 2.3607466 1.9975181 1.785599 0.41484395 3.785797 1.0627381 -8.651579 -1.923796 -2.675921 -3.102412 -2.757112 -3.7038746 4.026279 -3.1921403 -1.6597098 1.0261133 0.90639275 2.6059859 1.5658741 1.6469467 2.5302868 1.6348462 1.0434642 9.643438 0.7473184 4.455664 -2.3894427 -0.37446448 -0.45480227 -0.9550232 -4.6430964 -0.033642597 1.4391885 2.6626737 -5.3677263 -2.4875414 -2.0896 3.1850133 -2.6335444 -0.04170586 -2.0054927 8.736017 -3.3426204 1.3496096 -5.384803 0.31160417 1.384971 -0.8127943 1.2798936	8-chloro-2'-deoxyguanosine is an organochlorine compound comprising 2'-deoxyguanosine having a chloro substituent at position 8 of the guanine ring system. It is a member of guanosines and an organochlorine compound.
24778989	7.5341954 14.099724 4.93855 -12.681549 4.1953278 -11.71936 -8.395604 8.018342 -12.888281 10.979443 20.552166 -13.845397 6.656509 1.9555254 0.69424087 -9.633242 2.3635159 12.809825 -24.783487 2.4944541 -6.9548726 -7.2852726 0.08316395 -20.177395 -11.46829 13.591876 0.29730088 22.908844 -11.720128 -14.630839 0.4505858 -11.768396 -6.2627616 10.208399 22.05073 13.927861 -5.561161 27.519968 -2.0412834 12.029558 -2.982049 -16.540693 -5.2351737 -7.527043 -21.65312 3.8478029 0.6134598 3.9935825 -3.3789585 8.198063 19.115469 6.6348987 15.516048 8.916105 11.709839 -15.38527 -0.24348846 -1.4790007 -2.6398761 -9.713004 -0.79773086 -21.038963 2.092363 25.156317 8.698638 3.577455 2.8902466 -3.5982242 12.187744 -11.67119 2.6097388 -0.9180062 -11.427441 10.035252 -2.4018435 5.5784907 -9.781772 14.764663 6.439169 6.888596 -10.679791 -0.5385818 1.4068129 15.806845 3.2428727 -0.4576354 6.3776717 5.826795 25.647999 -14.317365 2.5247269 9.573368 16.527668 -5.008936 -4.8708196 -0.37856606 6.8415484 0.05910457 10.856164 12.351836 11.572878 7.3383074 -9.403398 -1.4800687 -21.397703 9.106468 2.2918808 -3.512124 10.153368 21.02321 -12.274753 5.0469475 -22.648985 -5.8379025 4.414434 7.77194 -9.860952 10.02137 12.953094 17.258522 28.05077 2.544615 -7.161455 0.9540017 13.830854 -41.63243 21.989347 28.973473 -1.7462543 21.213385 22.366495 -15.808124 -10.466201 8.788815 17.264614 -3.7494106 10.006715 4.224602 28.232288 5.863247 -11.19721 2.0530007 2.1672075 9.056189 24.072063 -32.11871 -5.964485 24.75607 -19.369568 0.26689833 5.0196896 -0.76150525 -21.785877 4.284361 -9.050142 8.341636 7.0536933 22.790897 33.350765 -5.260937 -21.956806 10.768281 -11.17668 -14.247857 19.491245 -0.13401936 9.634528 22.247673 -11.023236 15.288867 10.92336 20.400291 -1.1061647 5.752244 -3.3195088 -0.06372543 31.937237 8.807449 -18.655645 -19.994932 2.1256282 5.751731 -10.544508 -3.3016837 15.111679 7.5343266 -8.170328 1.8008997 8.648547 15.349706 7.1389394 28.643108 -1.2981545 -3.7375362 1.8105642 4.4888544 7.2420926 12.300572 8.963294 5.3220043 -11.487064 -0.6094658 6.71541 4.483648 8.465061 -10.080491 1.7974255 -4.158554 4.749582 1.823612 -10.460965 0.11075497 10.383055 -18.42383 0.21750034 -2.1260085 -5.6113696 -4.742317 20.52427 -6.800418 -7.710208 16.002193 -12.9643955 8.067688 -35.682365 3.8171859 -14.237108 -1.3928589 -9.338069 11.765418 8.687254 7.2198534 -7.5632687 -13.530195 6.3106337 1.8381585 25.082594 -3.9898505 -14.336656 -5.2071075 -3.0235693 -2.6323187 6.818924 -7.7488647 5.204981 7.363078 0.28963423 -1.3077509 -6.194481 19.843752 12.72912 3.071372 -0.22422214 1.9459802 5.9474187 -6.6681085 14.992068 -12.609169 -15.029585 -10.863977 8.493281 -11.409423 -3.9947498 -11.115268 14.438526 0.7650175 5.7262287 -10.691379 16.284117 -7.260907 -11.583899 -4.7966533 5.484988 4.021831 3.6062162 26.878368 -5.132986 -7.532751 15.630566 -9.315273 -8.714572 2.140437 -9.624584 -0.34641865 16.976864 11.467034 5.862875 -8.774319 12.460271 11.175555 16.17701 6.4126544 12.591041 -4.231655 12.161045 -10.646731 3.8115225 4.885988 6.088686 9.53311	1-[(9Z,12Z,15Z)-octadecatrienoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z,15Z)-octadecatrienoyl and (9Z)-octadecenoyl respectively. It derives from an alpha-linolenic acid and an oleic acid.
5460975	0.4925022 1.0128307 -0.22226188 -1.8648504 -1.5911465 -2.9255435 -0.48035276 0.71061057 -0.8947 0.5423039 1.5169343 -2.4458175 0.056340575 -0.46832955 -1.314296 -1.4888421 -1.5364839 -0.911942 -2.15562 1.0223957 -2.7143312 -2.2598894 -1.5242417 -1.4881659 -1.004354 0.5612036 0.50530744 0.8765757 -0.4742958 -2.2246146 -0.28886324 -1.8466256 -0.15934327 1.4629626 1.9174186 0.55368984 -0.589088 0.85434145 -0.1284394 2.967409 -1.1229153 -0.41637793 -0.085448414 -0.4036663 -1.7495011 0.3495123 0.0119811455 0.16004625 -1.0491767 0.86551136 2.491246 0.35009736 0.1339589 1.043027 1.0443826 0.27619094 1.3861583 -0.58453596 -0.9091561 -0.8196438 -0.21778893 -1.1364514 1.1950053 1.4543866 -1.6288306 1.4366728 1.7132525 1.146644 -0.34895003 -0.07894712 0.73386323 1.9449797 -2.5904245 -1.2339591 -1.9621956 -0.548065 -1.1417739 -0.2140482 -0.29498956 2.1567895 -1.5216485 -1.191679 -0.9959967 1.0073434 0.9721504 -1.4113257 -0.40569508 1.5850527 0.6087471 0.60490906 -1.321331 -0.13518454 -1.2683593 1.0040092 -1.1852437 1.5793812 0.58307445 0.06922878 -1.5448188 0.19594218 1.3424797 -0.4769605 -0.65041256 -0.7586486 -0.7615126 -1.2355275 -0.25508273 -0.59668386 -0.75609344 0.14511198 -0.55918866 -1.4757264 -1.496453 0.37489733 1.2636882 -0.30552423 1.6778823 0.1999055 1.0456483 1.1308979 1.1080905 -0.9722847 -1.2839173 0.066009745 -0.30082545 -1.0969138 2.2929199 2.4345746 0.20001769 -0.6516409 2.770275 -0.05868831 -1.6452738 0.98386586 1.1169041 0.21099027 -0.21491651 0.0007273704 3.0476942 -0.48656392 -0.13607281 -0.49558118 -0.24389166 1.3842404 2.487213 -2.2540448 -0.41620094 1.3815401 -0.40582383 -0.03020823 0.011707902 -0.16785234 -2.130916 0.055804044 0.52778274 -0.07134567 1.5580227 0.7982074 0.5342238 -0.4554664 -1.4001805 0.49793774 -0.21619314 -2.07083 0.05398167 -2.5647626 2.2228365 1.0336382 -1.0953383 0.10163841 -0.72218156 1.4910879 0.23488504 0.6534244 0.060664915 -1.2280431 2.1480143 1.7037749 -1.0817722 -3.22029 2.0664537 -0.11955496 -1.4170665 0.17603448 0.9627332 0.01067993 -1.4072177 0.7452252 0.98536193 1.6362828 2.3233116 2.2099895 0.6724996 -1.1721511 -1.2918619 0.01071164 0.960318 0.8001788 0.13818502 -0.9020903 -1.7792709 -0.350396 0.8384853 1.4871192 -0.27849254 -0.2639057 1.4508283 0.36638874 1.4145713 0.945936 -0.03326568 -0.78674066 -0.79415524 0.7286693 0.7489706 0.6984555 -1.4819868 0.02318522 0.606698 0.71704286 -0.03588607 -0.035036348 -1.4783897 0.6305694 -3.0921888 -0.13769504 -0.5500374 -0.03999847 -1.8713069 1.1293578 0.2316984 2.1989465 -1.7641177 -1.0614297 1.3854432 0.03255579 1.5358164 -0.81502604 0.43009245 -0.17668076 0.7403585 0.68882173 -0.053567663 -0.16708015 0.7223681 -0.9994815 -0.4596334 0.6661765 -0.97319055 -0.20322448 1.654044 1.0161618 -0.58192843 1.0813023 -0.79892236 0.6534849 1.0838944 -1.2102358 1.0518607 0.28184304 0.31863657 -0.86313385 0.21057703 0.24235266 0.66134757 0.91318107 0.8421661 0.8405661 1.506439 -0.73090315 -0.647416 -0.035718992 1.3576924 1.709171 1.8676801 -0.6324596 1.6618843 -0.023744568 -1.0147125 -0.9134769 -1.3176517 -0.6743405 -1.1743762 0.21142961 2.0420938 -0.6297903 0.15717536 0.30659002 0.56492794 -0.5228662 3.7418559 0.07236607 1.4590703 -1.9870613 -1.1749179 -2.4480176 -0.99827933 0.5830664 1.2197993 0.58350253	Alaninate is an alpha-amino-acid anion that is the conjugate base of alanine, arising from deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of an alanine.
92136113	4.8235216 4.4830976 0.65410525 -5.472973 0.61244625 -2.2995396 -6.8995357 3.4563909 -5.9710107 3.3762763 7.5861363 -5.536233 -0.27828744 1.2836003 -1.4744896 -2.4029408 3.441106 3.7668238 -4.613864 1.9972537 -4.0498514 -0.14387263 -3.307434 -9.129567 -2.755771 2.498821 1.2603078 9.411408 -4.3102903 -3.184689 1.8661519 -2.5574572 -0.8894078 5.1246243 6.652679 2.6474013 -0.059040785 8.313253 -1.5231229 1.5074735 -2.4314656 -5.450307 1.8793906 -0.378443 -4.7529554 -0.15295756 0.39099994 -2.1373181 -0.46791863 2.0249999 5.0450497 1.5338845 3.3163776 2.0984967 -0.27820486 -2.5207071 -0.23725224 0.85087454 -1.1776085 -2.3761885 1.645221 -5.7566442 -0.78174776 9.464664 3.0420494 1.0944532 -0.39771807 -0.97241056 3.7790627 -2.4535518 0.027891174 -2.0491529 -2.722583 1.7531146 -1.039554 0.21873085 -0.5952157 8.509382 3.8277843 2.2227218 -6.134903 -2.880223 0.29617667 6.8417997 2.8791173 -3.4456851 0.031297736 -0.01347769 10.62361 -5.6490207 0.43971568 2.1293173 2.1710117 -0.9300404 -3.1468265 0.42914018 -2.193595 -1.3712335 1.1150845 4.6093926 3.29915 -0.6003294 -4.507379 -1.6558561 -3.1480415 5.05299 0.3944382 -0.7136086 1.5859573 6.2991304 -2.7565196 2.5873823 -4.996485 -1.5341862 4.337079 -2.8490562 -3.9416249 3.986289 5.0312805 6.793008 5.901935 1.1838157 -1.7223918 0.80641997 3.8614624 -10.827266 6.9355483 7.662241 -0.049161702 4.9658957 4.7786264 -4.475205 -6.8223577 5.7525725 5.663917 -1.1819512 4.261713 1.3087112 7.228446 1.9502128 -1.9002751 0.6650599 2.3380191 3.8765287 5.080432 -7.9492693 -5.024506 9.181191 -5.1400695 -0.1876072 0.19535547 -0.2950877 -1.7103096 1.0517025 -2.7691252 0.892368 1.186143 5.4456515 9.738633 -1.5254003 -7.497029 0.49755242 -5.05988 -4.710501 3.238699 -1.694687 5.496462 7.093787 -3.297935 2.9321225 0.5479183 4.347507 0.5734164 0.081375316 -1.2829304 0.4148945 5.4798956 3.4315748 -7.390949 -4.9207163 1.8400232 1.5143619 -3.5170581 1.7016671 5.1045537 2.6060858 -1.1798841 0.11816309 1.3919168 5.4235277 3.9123125 4.869672 0.6220832 -0.431773 -0.48309943 1.9315151 2.3804204 2.2666812 3.8690376 2.834361 -0.89316535 0.9320596 1.3018904 2.5303442 1.502102 -1.9869897 2.2770252 -1.1595353 -0.42732763 1.9403012 -1.9234619 -0.96623206 3.280809 -4.9564447 3.2797034 -1.9616723 -1.3800216 -6.0802364 0.28664657 -0.646052 1.0492302 2.824051 -5.054952 -0.45076364 -8.894996 1.6399587 -3.0419059 -1.4623978 -3.6171136 3.692181 -1.1322212 -0.37953445 -1.0111935 -1.8660114 1.6089764 1.6154516 4.12332 0.8281461 -3.5549507 -0.94309235 -0.04903655 -4.364139 -1.8956077 -0.64742184 -0.7959208 1.3700461 1.8139069 0.26092386 -5.6137557 4.2497134 6.608682 0.7490138 3.0732365 0.7212879 -0.28910506 -1.0637153 5.3763895 -4.9712563 -4.104439 -6.0593696 -0.1338048 -3.3013003 -2.922372 -0.69061357 0.27388728 -0.24854474 -0.6739783 -3.2571669 5.123556 0.4930038 -3.8515751 -2.8666046 0.82345164 1.6549747 2.58415 3.5022216 -3.5450702 -1.7786493 -0.35730314 -2.7102995 -7.3257837 1.3508689 -3.2709925 0.53924626 3.9401293 1.3445148 0.47224188 -2.5958803 3.2156231 3.0049198 4.2624497 -0.20120794 5.6484504 -1.0253961 2.438604 -6.514933 1.993177 -0.5383837 -0.08046165 4.151903	N-[(Z)-dodec-2-enoyl]morpholine is a fatty amide resulting from the formal condensation of (Z)-dodec-2-enoic acid with the nitrogen of morpholine. It is an enamide, a fatty amide and a tertiary carboxamide. It derives from a morpholine.
440650	-0.04866682 6.390594 0.6498016 0.087765634 -0.4700244 -12.32444 2.0076694 1.5258069 5.8039784 2.322407 0.04640335 -3.344095 -4.9047117 4.0169992 1.5328989 -0.6189402 2.8797975 -2.6501513 -11.864294 7.213769 -4.4367423 -7.7654243 -6.371699 -2.7937973 -5.3292017 1.3586878 0.6016639 2.8656538 0.074938655 -1.9187949 -0.26531214 0.994081 2.6989386 5.421516 8.956209 1.6311878 -0.55086654 4.4028325 1.0862001 0.070952535 -6.4583025 3.126701 -1.8822179 -0.94244015 -3.6990168 0.9448783 0.7685798 1.5813649 -1.5281521 7.979712 4.8892794 -1.140008 3.9980478 1.3747542 7.877464 0.5464677 -1.9360955 3.3757906 -2.7857115 -2.224524 2.5224245 -4.306843 2.1794322 4.9572577 -3.7797616 1.3483406 1.3865764 2.3876495 0.74944 -2.540836 1.0159622 3.7865956 -6.7540593 2.2507565 0.6178526 -2.912392 -8.860189 5.7285004 -0.20476814 2.3546207 -3.242245 -5.099816 -2.4211283 1.5462087 1.4198937 -1.6006435 4.749403 1.746415 3.5597723 -1.8658266 -1.0504255 -1.2174481 -0.17467804 1.6250573 -1.5943332 -1.6073865 5.9338923 0.48127544 1.2737992 -2.2416253 5.2215943 0.318987 -7.305311 -1.1765995 3.4083776 0.79098177 -1.0125594 0.37584382 1.5630995 2.5918546 -4.804115 0.80556864 1.4938723 -0.6586071 6.5300274 -4.688682 -1.2652588 2.390342 5.037831 3.8437774 4.908271 1.2446706 -8.386877 -1.7753797 2.3544905 -7.72287 8.436227 5.1415305 -6.5857253 4.6379037 0.7926975 2.6996942 -6.305815 7.2599144 12.385771 1.620352 5.156196 -1.125606 9.157685 6.723227 -2.5697858 -0.23104203 1.2749798 2.5631542 11.330793 -5.565136 -4.3462477 8.501815 -6.608868 2.2557278 6.2065773 1.0224878 -6.2474303 0.41942152 -0.23794302 4.074609 10.172846 4.921891 9.098359 -3.565819 -8.5343895 1.4162781 -5.5317836 -0.36626074 1.947042 -3.100171 15.578713 3.3864257 -5.8698196 -1.3650626 4.712602 6.281006 5.064761 -1.1952931 -1.4250313 0.3112144 7.973459 5.3887234 -0.24268846 0.7667933 -4.1927667 -0.018650457 -6.334922 -0.33352172 2.492959 -1.1356539 2.1908984 -4.272225 0.79200494 -1.3502377 4.8251224 3.861117 3.2376385 1.4291322 -0.8354683 4.0432796 3.1285994 0.58562744 -1.4239919 -0.48961994 -2.1520853 -1.0880203 4.6032524 6.9347982 2.6545253 1.2399774 -0.2181583 1.4859611 2.0907993 6.011503 1.8763891 -0.06018231 -3.8557332 -0.9264915 -0.39002568 3.1173296 -2.0630286 1.1169946 4.333832 -2.2855945 -3.1402032 -2.42444 -1.1544384 5.0164533 -1.6980247 -5.846946 -4.3363056 1.8874245 1.2157215 0.5172594 0.49649325 2.9180582 -0.14290577 1.93717 -1.8870357 0.28368467 5.632878 -1.176883 -5.607341 -3.0426843 -1.9650118 -0.9313928 -2.13399 0.11589104 4.6205864 -0.42457533 -0.50589347 -2.8843408 -0.4476444 -2.2852266 2.9592533 1.3082517 -3.2227654 3.0107727 3.100672 5.02492 0.3413814 -7.9154344 -2.1075099 2.4882634 -3.9529772 -2.316002 1.0850027 0.58145916 1.038386 -2.071611 4.80736 0.25787407 3.4494483 -1.4596936 -0.16389194 1.9730228 2.164255 -1.5310706 7.4120274 7.2279506 -1.6727482 -5.355792 1.352392 2.638235 1.6314394 -2.6078482 0.17196576 -0.76813924 3.6732316 -5.530763 -1.440058 -2.4995942 4.8835764 0.7903672 2.5667493 -5.4146137 7.1658754 -1.8917344 0.32941025 -6.6517725 -1.9069474 -1.4337708 5.292204 2.7953806	D-glucuronic acid 1-phosphate is a uronic acid phosphate consisting of D-glucuronic acid having a phosphate group attached at the 1-position. It derives from a D-glucuronic acid. It is a conjugate acid of a D-glucuronate 1-phosphate.
3277600	-0.9502535 4.532108 -3.5495026 -4.5460687 1.3805945 -4.886671 -5.626984 3.5544267 -3.1475432 1.3510891 5.521391 -5.8563285 2.1123133 6.6325 3.1688597 -2.872669 3.1119206 0.27516654 -6.707605 4.76382 -4.7403736 -1.5034382 -1.0248938 -4.0139046 -0.09449747 -0.5157709 -0.051767588 4.8957644 -3.0249662 -6.433722 0.25969967 -0.51767 2.993877 5.480976 0.17053288 4.3167286 2.418702 1.2600235 0.64396024 0.051468797 -1.8226044 3.2436695 1.3443807 -3.2544205 -1.9916704 -1.1629151 8.135224 -4.447778 -0.22428904 2.1939352 5.5080085 -0.39575416 3.3446827 3.0875645 -0.60681176 -0.80283475 -0.8461272 -2.3170712 -4.854746 -1.8370298 1.3511591 -0.7052079 0.9912351 1.6549152 -3.716501 2.0098524 -0.24965474 1.1664879 -1.6669871 1.4286839 1.4011794 2.3062348 -4.485077 -0.95829165 -4.311418 0.33801982 -5.5599756 3.472994 6.38766 7.0319705 0.35392526 -2.9946768 -0.2697393 3.2565558 -0.94549143 0.2929341 0.67521685 -0.35801286 7.136771 -3.923063 -4.9851913 -5.224094 -0.95859504 2.731598 1.0487571 3.392439 1.9445411 -0.6277096 -4.8586726 2.1457713 -1.4438322 -5.3396707 -4.6386404 -0.8748968 1.74744 -0.9368282 0.5701406 -5.139141 -0.6268642 5.134103 -3.4245121 -2.9058628 -4.4885736 -3.1043546 4.3853817 -3.2527494 3.626373 2.5845728 0.7803187 6.3707213 2.169034 -4.1601763 -2.45008 0.17383537 7.707381 -5.0891743 7.99454 5.2637377 -0.07272446 3.2759712 4.2132363 1.123267 -8.376291 3.0702376 7.341535 1.0298722 -2.0856967 -4.2134376 3.02901 6.353446 -1.1064152 -1.4088547 0.020336926 2.0452793 8.408861 -5.921625 -3.8234854 4.5313272 -6.9000993 1.2727709 7.530829 -3.9066145 -8.857103 2.036157 -1.760212 -3.4362924 2.501034 0.96580535 1.6988752 -7.922318 -1.372675 -1.9586028 -8.687246 -2.3464448 4.2572885 -6.173529 9.3257065 4.7125645 -2.2488534 -2.9284556 -0.9132008 -2.4319966 6.511893 -0.51147544 3.88901 -3.7069025 3.7018428 1.9613335 -4.7709684 1.0317651 7.272264 -0.5985969 -2.249285 -0.23893732 4.5805025 -0.06927636 -5.8190265 3.7754755 -3.2172537 0.3738188 10.247974 -3.1695533 0.03552673 -2.4786816 -2.7967696 -3.1704292 0.49524888 -1.2339587 -0.33739308 -2.051161 3.5978959 -8.010046 1.3885573 1.4392715 -1.531642 3.3684318 1.5463632 -2.408138 5.586492 3.4412594 -0.41130355 6.962709 2.3459983 5.3620934 5.2356534 3.665665 -2.2576268 4.2763996 -2.3251476 -0.6342981 4.0958867 -8.820484 -7.920313 -4.106062 -5.945762 1.5720353 5.9919815 -4.5412765 0.89046437 -3.2465565 0.2308012 8.241526 0.6376058 -4.0664463 -1.7726078 1.175069 -2.3985682 1.6049534 2.1611593 -0.2293764 2.7779572 -5.4763756 -4.2170763 -0.8457362 -1.2614841 -0.9757973 5.013713 0.2162888 -4.5894084 2.0897262 2.8860276 6.813402 6.7369437 -1.0920695 -5.980024 1.0925307 3.7514257 -1.3248795 1.3123937 -7.331513 -0.4470474 -2.1100216 -5.1971507 4.379967 -5.8378673 0.5133475 -1.7765948 2.6585429 1.2916051 3.6628416 1.6246421 -1.3820031 2.8669248 6.897986 9.1868725 -6.483513 2.7297914 5.3449287 -0.28606558 0.1802445 -6.3545923 -4.546152 -3.278491 7.220297 3.7430613 -2.12507 2.709799 -1.1616029 2.345842 -1.9987433 3.9726236 -1.0317227 6.5022464 -3.9300385 1.0632355 -5.8556767 -0.1263361 3.193327 0.32710388 1.6504655	1-(1-methylindol-5-yl)-3-(3-methyl-1,2-thiazol-5-yl)urea is a member of ther class of ureas that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an N-methylindol-5-yl group, while a hydrogen attached to the other nitrogen has been replaced by a 3-methyl-1,2-thiazol-5-yl group. It is a potent and selective antagonist for the 5-hydroxytryptamine 2B (5-HT2B) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It is a member of ureas, a member of indoles and a member of 1,2-thiazoles.
121232682	-3.1703155 8.022615 -4.074305 -6.2946887 -2.172601 -14.164075 -8.833391 4.293006 2.3185346 2.8243716 12.211653 -9.7546215 0.23951901 16.073534 10.550315 -3.821336 13.467892 -1.0171615 -27.42856 8.591427 -6.27437 -15.063333 -2.291629 -10.204122 -2.6400154 -3.3405428 0.3801928 19.163729 -3.8604767 -8.9555645 -0.5051863 -4.671105 7.778799 9.002256 8.675479 8.592326 1.7702687 7.9581656 1.8395294 -1.4823556 -3.009531 5.3482833 0.38529658 -14.406745 -1.1294525 -5.7154036 9.7627535 -4.467016 1.723733 14.524741 12.926011 -3.2470024 11.56293 9.563042 4.8452783 2.6181097 -10.507929 -4.4387975 -9.180677 -3.2128277 2.053706 -4.7162004 -0.9692871 9.9268265 -7.0692945 2.2686028 4.7704916 4.5937037 0.95397544 3.8805206 1.9842722 2.7266111 -9.437301 2.0781882 -3.1470132 -4.018235 -14.352123 14.662682 12.587125 14.518086 -4.130174 -8.193158 -1.7361166 4.4017982 0.7444137 -4.2783494 0.2983237 -3.9184957 15.955001 -4.173549 -3.2779746 -6.5722704 0.23320395 4.06686 1.6603357 3.0478737 4.9841194 2.0556357 -8.056418 -4.1554317 2.2248564 -11.189981 -15.29919 -5.775847 9.125395 3.7852435 0.6973051 -10.711278 2.8666968 3.1501822 -7.2654133 -2.8311634 -7.2735014 -2.4989269 13.853255 -9.921336 3.2077599 3.3045404 6.934207 14.430536 8.022969 -1.6706486 -6.380176 -3.3860896 14.55299 -18.987347 16.114647 9.447179 -6.804853 9.533728 8.066763 2.4655724 -19.576988 12.9599905 21.69896 8.279038 -3.284071 -6.76807 13.922905 19.979975 -7.0053716 -5.6572084 -3.7870793 8.428172 19.70642 -18.399572 -6.0666842 7.540263 -16.81789 -0.17746718 10.983295 -2.2406573 -24.853895 5.798915 -0.47645995 1.303087 14.536628 5.166186 9.443941 -14.740479 -12.584993 1.8082174 -7.078337 -8.602116 11.022949 -7.3367596 23.96652 13.00089 -13.93377 -6.200999 3.244952 9.407336 10.704907 -1.2815077 0.6494953 -4.556609 10.344531 8.2595625 -8.2868185 -0.8739467 6.6914816 -2.7670052 -14.66713 -3.0979962 7.8130236 -2.2636867 -13.893946 6.0597835 0.18001081 1.4011039 13.106161 1.9705907 2.4101026 0.1687736 -5.515047 -1.3375738 10.526618 -3.7132795 -1.2119123 -1.0370476 1.5463221 -13.970105 6.2838044 11.10599 -0.79621524 1.9111415 3.6526809 -1.794325 10.008703 6.984735 -5.7548895 9.469958 -0.6573321 -5.5512433 7.404848 3.364148 -3.3393295 4.743709 1.555025 -4.0205693 5.045171 -9.189658 -11.677341 1.304452 -11.957112 -1.7544078 6.838063 -3.4863212 6.2595253 -3.517508 6.2528243 13.856239 2.4926932 -4.235023 -4.418275 0.81470037 2.127194 -0.7393674 -6.4377656 -5.872491 2.0572946 -6.2085643 -7.920106 -0.36431244 1.2340188 -3.5882595 6.5863957 0.50548565 -8.043349 2.499619 4.00965 8.948756 3.5583928 -0.6935206 -6.6584563 1.380786 6.401549 -12.151988 3.443949 -7.6376204 -4.65435 -8.303921 -7.800636 5.436479 -10.57436 -0.56671464 -1.2845564 5.5842514 5.1884494 3.6896148 6.66894 -6.8733106 2.6598785 19.14908 18.373926 -3.7442667 4.8313866 8.61914 2.1924708 0.60678196 -18.532555 -8.377332 -9.822292 11.41441 9.246419 -8.879761 2.7654502 -1.7919614 13.518185 0.6016006 7.8514204 0.2665938 18.800476 -4.5878 2.4051168 -13.065912 2.8208334 -1.3667178 4.920487 8.197349	Novclobiocin 109 is a hydroxycoumarin antibiotic with formula C34H35ClN2O11, that is produced by Streptomyces roseochromogenes It has a role as an antimicrobial agent and a bacterial metabolite. It is a hexoside, a hydroxycoumarin, a monosaccharide derivative, a member of benzamides, an organochlorine compound, a member of pyrroles, an ether and a member of phenols.
440484	-3.3610682 4.961679 0.41312087 -0.42799744 -0.982151 -15.265589 0.26857582 0.5133261 8.868853 4.665418 -0.98815763 -4.087546 -5.688012 4.628347 4.43439 -1.8169401 4.430434 -6.869991 -16.580883 9.4764 -4.9588456 -13.482149 -8.213973 -4.843534 -5.3244486 1.3181964 3.202872 4.9266977 0.62512535 -5.684161 2.0341792 -2.6125684 2.7193255 7.1730056 11.077909 2.1643174 -2.7009974 7.6404567 1.8151133 2.0145507 -7.847741 4.793412 0.3366042 0.0949519 -1.5218256 -1.2001173 -0.0091947615 3.628439 -2.3388526 15.178616 7.6187835 -2.2133806 8.5792 2.5077887 11.306151 0.46295017 -3.7275343 6.7097244 -2.1333017 -1.6210446 4.6707788 -6.832967 0.29106754 4.904644 -6.2501826 1.3411233 4.5592737 4.8940353 -0.97843957 -4.3457456 2.332151 3.0274992 -8.745516 1.5977857 -0.8221201 -6.0973988 -12.960549 8.136264 2.1497488 3.7900627 -6.9774966 -5.805735 -2.9761958 2.8177223 5.1108513 -3.5537453 5.084474 1.9161967 7.4882236 -2.2305412 -0.77576876 0.5705096 -0.38309088 4.4116096 -1.771893 -2.9558494 6.5872917 1.4202216 -2.1864192 -3.108119 6.6322217 -2.291828 -11.416038 -0.80793524 7.1336226 1.6822975 -2.1301532 0.5222483 0.3285682 2.5836482 -5.410589 4.2334175 1.2257643 -1.4876941 10.482509 -7.3470535 -1.797182 5.033224 7.9786677 7.275235 7.1579204 1.4087881 -8.164467 -4.4306808 6.140554 -13.088551 13.175701 6.9674463 -9.4144535 6.2478843 2.2901976 5.930907 -11.171761 12.422254 16.720053 3.7182639 2.7258995 -3.045936 13.895475 11.439111 -5.5362787 -0.79000217 1.6446548 3.8803358 17.008146 -8.343924 -5.4486923 10.876533 -9.252043 1.3325957 6.2625914 1.1621922 -8.934499 3.807993 1.5537877 2.6054378 15.344741 6.553345 13.890925 -3.5904987 -14.499041 0.49828696 -6.3375 -0.41061753 4.9186997 -3.1569016 20.267618 5.919838 -10.783704 -1.0128672 6.053848 8.031722 7.8842916 -0.346134 -1.9979718 0.30529225 10.847156 11.343274 -2.3726802 -1.1360447 -5.3642 0.78134143 -9.003556 -0.11682008 1.3040594 -2.8980541 -0.5604533 -4.4915276 3.3496706 0.26867896 5.6369123 3.4918027 2.4746907 5.303142 -0.28538495 4.49017 3.1718047 0.7269628 2.1419961 1.8757702 -1.0106338 -3.1862946 3.386056 10.772646 2.4209228 -0.5575694 1.1084123 -0.7599399 1.7344557 6.4421787 1.6117246 -0.575096 -4.3656316 -2.9447808 -2.3049474 5.84026 -3.4860466 -0.98114383 4.4868917 -5.7266607 -1.8314599 -0.212989 -3.6297622 8.401813 -4.420277 -7.229492 -6.838249 4.139569 2.169307 3.4894528 1.3002096 3.6597893 1.802425 0.12630707 -1.3044375 0.68481606 6.7231526 -0.667028 -9.9851265 -5.1617785 -3.255785 -1.7567644 -2.1323915 -1.041458 5.890264 -0.32534766 1.7276618 -3.998065 -3.7191048 -3.109598 4.0912776 3.6698878 -5.077627 4.9963865 3.630679 5.0821753 2.1992176 -11.250846 -2.8722446 3.0365772 -5.256652 -5.19454 0.64066076 -1.8670896 -1.2695119 -3.0828862 5.368797 3.98675 7.1957016 -1.422375 1.5750695 0.52339053 1.0079691 3.5229254 10.355393 8.43662 -0.97947866 -3.3554876 5.0978613 4.918148 -2.734564 -0.501526 3.4396634 1.7127182 8.280316 -8.088729 -4.2551084 -1.9024475 8.438227 3.1586585 4.7370834 -6.0485497 13.743976 -1.48647 1.7493565 -13.386221 0.07516888 -4.153683 6.7136636 4.8249288	3-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-N-acetyl-D-glucosamine is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It has a role as a human metabolite. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc(1-).
71581038	7.893154 24.832087 5.40252 -10.064173 6.093629 -27.95954 -6.1545887 16.093534 -1.0600222 17.962961 22.96453 -18.20431 2.184496 8.819994 6.8741016 -10.316973 10.942269 4.15497 -40.38398 15.775862 -19.602884 -19.220715 -18.175674 -22.89218 -19.282007 11.60582 5.708184 25.476599 -10.258228 -18.072247 -0.09739999 -4.542586 1.3375486 18.521088 27.528484 13.054696 3.1396008 26.562887 0.15364744 8.001418 -11.432824 -5.676326 -6.3706 -8.889492 -25.387424 1.8746679 6.77787 1.6045837 -4.5545435 13.64387 26.078758 3.6742744 17.189308 15.447397 20.420776 -9.300253 1.1973243 -0.28076273 -7.385519 -15.795952 4.3167605 -18.945545 10.419858 24.947737 -2.7053638 -0.41658986 6.8101273 2.1063843 9.129138 -2.403526 3.7338614 6.2595315 -23.37945 11.000518 -0.9972899 4.8878274 -20.416328 14.963251 8.676004 8.016658 -11.216597 -9.30052 0.76526284 16.772635 4.169267 -2.9592836 11.020771 6.1788797 23.710665 -16.857702 -2.6577728 1.3952078 14.133999 2.4104679 -7.8148565 -1.6595551 14.280395 -2.3839743 7.4365916 6.4985914 13.407097 9.813461 -15.969447 -2.6592913 -7.385836 1.566777 1.128495 0.11954488 11.16113 27.742735 -20.874283 -2.499595 -20.595335 -5.843597 13.107409 -1.1262729 -7.7597327 7.7157636 17.1366 20.24906 27.089035 -0.8883392 -23.364786 -0.3894939 17.911057 -35.206856 35.435635 24.583948 -7.2500105 28.412453 20.530163 -5.363283 -21.256416 21.96466 33.05236 -2.6450205 10.862504 0.7627729 35.84103 19.597246 -3.845114 -5.1385016 6.446928 20.245655 33.50842 -33.898144 -10.037334 33.265236 -29.666946 3.3606038 16.038567 -0.9979869 -30.401474 5.7361016 -10.451909 7.730449 20.526472 26.958296 34.785423 -14.801554 -22.27715 5.273563 -23.770264 -13.686256 15.536478 -10.021578 31.551662 19.730297 -18.463528 2.194994 7.1635537 16.970345 12.637863 -3.6185591 1.2786899 -4.7669125 33.632076 11.721864 -8.163879 -8.413297 2.4755826 -0.69168544 -10.335025 -1.9453285 21.447483 3.8998485 -5.5031557 -5.366638 5.6788015 3.8422792 17.14281 19.440983 4.179997 -6.2357635 -3.488475 11.471269 7.290422 0.36041555 1.8368837 -0.20688586 -9.807898 -9.478222 14.365303 15.69428 5.452107 -1.768155 3.0316546 -6.7406516 13.388827 11.383903 1.4502517 6.2669625 6.5741363 -4.168267 4.202126 9.866314 -6.1772065 2.7805269 17.287277 -4.6401486 -6.4672475 -0.23609285 -13.130678 11.328822 -28.891973 -5.7779393 -11.909882 1.0482866 -2.7956915 2.164733 3.528226 13.467117 -8.934735 -9.788772 0.97156894 2.5765162 25.518991 -5.8304977 -9.929633 -9.033555 4.2504873 -0.99980587 -0.38453084 -6.689926 11.567225 0.98692256 0.21227539 -8.9673815 -7.0320067 7.8415422 21.117847 9.27777 3.6799815 1.8852941 0.32630858 4.1091375 11.652808 -22.584892 -12.17231 -7.805877 -0.16693735 -14.078221 -7.4185166 -5.7473125 8.452338 -2.798881 13.09164 -0.84547716 14.93112 -9.026507 -4.7002563 4.0953994 13.391367 0.052005358 19.780235 15.683203 -5.253304 -12.45104 5.711968 -1.5673261 -3.880111 -1.467312 -9.882075 1.6135715 17.245586 -4.0144057 1.7134411 -9.957597 14.389027 -0.13061538 18.07275 -3.2639976 18.07463 -6.3712535 6.0481157 -18.614935 1.199201 8.896309 7.646946 9.44299	(11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z)-3-oxoicosatrienoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an icosanoyl-CoA. It is a conjugate acid of an (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA(4-).
101953438	6.2682066 5.83364 -1.2183447 -5.8148155 -2.5337145 -11.744786 -4.2101927 3.3463278 0.6158283 11.573282 9.079752 -11.720562 -2.9994106 8.015927 2.5906126 -1.6996955 7.7890515 -4.434573 -13.955046 8.540716 -13.744799 -11.523522 -10.675169 -7.1206465 -11.025433 5.547149 5.298335 18.466366 -5.114211 -8.827458 0.046041697 1.2649245 -3.5208035 11.955626 14.032404 2.636427 -3.7746625 9.569987 -8.087817 3.2652204 -8.564973 -1.1865697 11.27876 1.392035 -8.069345 -2.1235445 4.604069 -0.12499021 -3.2638028 11.385813 6.873058 -2.1454074 8.302886 0.06792657 4.42907 5.169965 0.62476635 8.943012 -1.6369323 -3.1857867 6.9527473 -9.730999 0.1099452 13.280622 -6.3607917 -2.219876 4.3645163 5.1986284 3.0028484 -4.9793673 -4.551288 3.954111 -8.837616 1.461083 2.6164348 -7.770566 -6.519939 11.590034 5.6885695 7.197264 -5.5983605 -3.789342 -3.4981139 11.265673 4.1141987 -9.869641 4.694639 -2.2155879 17.167137 -5.0254164 4.8411894 -0.9609633 -4.3905864 4.102344 -2.9253092 5.831581 1.4824517 -0.25900793 -4.8211436 0.30331874 0.67150986 -5.0934305 -12.10944 1.7530361 5.930694 5.186307 -11.360507 -6.7211185 -5.7319155 12.401376 -15.726009 2.0418184 4.591234 -1.2306759 8.906704 -7.9183393 -0.36572242 3.286453 5.7750835 14.382201 8.241462 4.1334805 -8.722969 -4.0716176 8.245144 -14.866018 15.310487 6.3297744 -6.80362 9.698783 9.67922 0.28604838 -11.890414 6.193047 10.150036 -0.56754196 8.211146 3.2117267 13.766788 7.728276 -10.068536 1.1185882 2.900474 6.370826 6.660208 -7.8825035 -10.019135 10.261596 -7.921511 0.63404375 -0.4889232 -3.7271311 -5.836477 2.7027602 3.938776 -3.0024018 10.633328 6.8178444 11.508374 -3.7968225 -11.461859 1.0155318 -10.445304 -5.590106 -10.20592 -4.5003104 13.446266 4.580615 -9.867368 -3.1260564 -0.64841497 7.593378 2.1749809 2.7199605 -4.3886266 -3.6864278 7.334539 15.831934 -8.251163 -4.1593575 -1.5884787 8.764109 -8.873446 2.5856392 7.7533245 3.5964077 0.5900032 -2.4572015 5.39722 6.800071 10.522014 12.971002 5.6164994 -6.632308 1.6076156 3.463699 9.214856 3.4524837 3.280645 4.1334324 1.7634326 -1.3417232 10.193727 11.234467 5.223417 4.480336 3.9912643 0.7110911 3.6561546 9.5176525 -0.045549512 -2.6018775 -7.424534 -7.1058817 1.7171979 4.5979047 -0.16161859 -4.873668 -0.8433243 -1.865317 2.4927387 -4.264704 -6.9463196 3.0627594 -3.6229706 -9.523909 -8.102124 4.6755395 -1.6104195 9.857731 0.0014688373 0.9497423 1.0055805 0.08808619 3.3977096 3.8490846 8.909319 0.71449107 -2.6294034 -8.965638 -6.1832285 -0.95135444 -3.3095999 2.1063058 -4.1018977 0.9299679 0.3751619 1.9918147 -5.5927615 -5.353929 7.3376307 2.8377526 -1.7408655 4.921192 -2.3673427 7.5123496 7.5178227 -7.3058376 -1.1977258 3.2660968 -4.599636 -1.1913646 -4.0299015 1.0736471 -2.510413 -3.847463 4.734313 -0.7720661 9.10395 -0.9629939 -2.7171175 -4.2455544 -2.7941668 7.471344 14.060947 0.2725457 -1.5604224 -4.9199514 0.42028096 -8.681755 -10.587297 -3.9357142 0.787996 1.8361881 7.398136 -10.421112 -10.725782 -2.3550582 14.623063 4.583116 7.9776964 -3.801188 16.420803 -1.6314459 -5.402222 -16.782797 1.4556274 -2.057508 6.058078 7.0873117	(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl taurine is a cholestanoid obtained by formal condensation of the carboxy group of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid with the amino group of taurine. It has a role as a human xenobiotic metabolite. It is a cholestanoid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a monocarboxylic acid amide and an organosulfonic acid. It derives from a (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and a taurine.
86289109	3.0878747 4.3492413 1.7516582 -6.3217125 -0.07864946 -6.4763227 -2.236311 4.284228 -5.2243724 4.3502364 6.1632166 -7.5420756 1.709897 -0.1381191 -0.6555245 -4.4108915 0.010333478 4.146371 -8.304883 1.3625312 -5.799841 -3.7341287 -1.4448189 -11.232863 -2.9561143 7.6582236 2.213502 10.26611 -5.518716 -5.4179335 -1.6663239 -5.5874467 -1.0993825 6.0276566 7.4104943 5.5562873 -3.2523527 10.748725 -2.1207047 7.462091 -1.6303515 -7.9783716 0.2160295 -1.3555067 -8.94022 0.59430015 -1.9390594 1.7219665 -1.6997213 4.3551373 6.3974442 3.1384156 5.5573106 5.5798135 4.009675 -5.0420237 1.2018251 -0.9908815 0.53714526 -3.14558 -0.62641746 -9.113994 -0.060317673 9.938228 4.394269 -0.5640345 0.27038968 -0.6417175 4.1502023 -4.7316465 2.149603 -0.19381799 -5.362933 3.846407 -2.4405208 0.63963556 -3.2743363 5.3220468 0.93185604 1.8745041 -5.470378 -2.921875 0.45348483 6.397396 1.8749042 -1.1415638 0.8605115 2.9921153 8.451461 -4.5745397 1.9564579 5.1755285 5.0155287 -1.301039 -0.59961843 -0.100214794 0.8255602 -0.23759642 3.3305593 4.4804406 4.4281054 2.8834646 -4.954842 -2.0070682 -7.321726 5.009338 -0.30697584 0.17971843 3.7748497 8.538173 -5.9328647 3.0194604 -8.740088 -1.8375555 0.5458026 0.37180072 -1.9384165 2.5953524 5.330813 8.404031 11.694769 2.285605 -4.0057645 -0.27400866 3.9390163 -14.070938 6.644545 9.952713 -1.3333031 5.5096416 9.718319 -6.449806 -3.3732767 2.3527155 5.7494645 -3.2633271 3.2268565 2.2743313 12.1886215 0.09534836 -5.4595366 1.2437357 2.0967774 5.844018 9.203361 -12.585053 -3.8285277 8.002477 -5.8201103 1.0681695 1.3253006 -0.37068054 -7.3795543 1.7879511 -3.4982674 3.0094447 3.7988245 8.897944 12.337798 -0.56594336 -9.794836 3.9288151 -3.3150885 -6.8217425 5.944965 -0.44718814 4.424207 7.8245997 -4.464326 6.1296234 2.3923638 8.058584 -1.9099447 1.6840264 -2.0836277 -0.16186166 12.312706 4.8485765 -8.656535 -10.396997 2.54642 1.6438248 -5.4741664 0.92651975 6.312233 3.8801517 -3.8225553 0.042834863 5.2113857 8.225973 3.617064 11.726033 -1.3969427 -1.7193736 -1.3079066 3.4499278 3.1089404 5.4241395 4.9812937 0.26176894 -5.315656 -0.03550354 3.5331762 3.105385 2.992042 -5.841069 0.80751026 -1.0926596 1.7802888 0.07393204 -3.6179655 -0.08289357 3.6097105 -8.795686 1.5113792 -2.1893594 -5.195092 -3.6021276 6.7472644 -2.8531563 -2.4244561 5.330916 -4.0791707 4.8839817 -15.313329 1.4048526 -4.8460984 1.1427461 -5.8147254 6.0709567 1.7067676 1.7162188 -3.8096228 -4.635565 2.5038743 -0.48913497 10.22892 -1.8471514 -4.9612627 -1.6407613 -0.4770353 -2.1616771 1.8387564 -3.0097303 2.711449 2.90547 0.7527536 -1.8487829 -3.9575508 6.2257147 6.8450174 0.42274156 -1.791805 2.6195767 1.910412 -2.7085817 7.0027003 -4.4888544 -6.259013 -3.6052516 3.0599835 -5.5257406 -0.71725 -3.1394954 4.6932564 1.6814809 2.908696 -4.5964184 7.1289654 -3.5121727 -5.1716537 -2.2865705 2.6545985 3.389555 0.99459684 9.406063 -1.2168188 -1.726281 4.71775 -4.538309 -5.607187 0.99165726 -3.272131 -2.003403 8.10127 3.9257963 0.7377918 -1.7927088 6.512588 4.206984 7.808934 2.8647254 5.4370356 -1.3236543 1.9331979 -5.2899833 3.4608524 0.5161841 4.6738605 3.7212608	(8E,10S)-10-hydroperoxy-8-octadecenoate is an unsaturated fatty acid anion that is the conjugate base of (8E,10S)-10-hydroperoxy-8-octadecenoic acid, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, a hydroperoxy fatty acid anion, an unsaturated fatty acid anion and a hydroperoxyoctadecenoate. It is a conjugate base of an (8E,10S)-10-hydroperoxy-8-octadecenoic acid.
25805	-0.33819044 0.5121963 -1.7998635 -0.4055057 0.16471165 0.27785686 -0.52933687 1.3709184 -4.167442 3.2631073 2.4793694 -3.4375808 1.11858 -0.91990507 0.7776379 -1.534953 0.33204567 -0.5346429 -4.4189377 0.681235 -2.1980696 -1.216948 -0.008796807 -3.3044784 -0.7627684 2.152499 -0.746289 1.9362086 -0.9372134 -4.5424266 -0.15676251 -0.40146685 -1.6484699 3.696055 2.110876 1.4124287 -2.6128955 4.526797 0.5923648 1.396972 -1.1433083 -2.03787 -0.70293564 -0.62412643 -2.1767523 0.77174854 0.56188935 -1.4413543 -0.46464083 1.5059506 1.8532583 -0.40224913 1.8820381 1.7574089 1.871023 -0.78521025 0.31646448 -1.024518 -0.824419 -1.0533761 -0.8359904 -1.7783903 1.4816028 4.2902493 0.072422 1.1781573 0.3156163 -1.218463 -0.08755441 -0.2651234 -0.17776883 -0.91092914 -2.7924063 1.6508486 -0.8309121 -0.22971201 0.28270948 0.87968236 2.2058115 1.0294087 -1.8535844 -0.53883123 -0.7728361 3.0052972 0.80915713 -0.26676196 1.7798182 1.194311 3.2833197 -0.8236809 0.7985844 2.6010199 -0.4502324 -0.31213504 -0.484677 0.5519743 0.53658485 -1.3294358 3.306039 1.5076666 0.59878546 0.3339053 -1.1124902 0.5082155 -1.3783671 1.7190803 1.1732367 -0.073685884 -0.66208845 3.0497098 -3.4840374 1.6152196 -3.6587532 -1.8402071 0.0013145655 0.25868347 -0.31699812 2.1904671 0.0174101 2.5748754 2.5901494 0.45177835 -1.379871 -0.6215483 1.2166908 -4.068247 2.8923497 3.2044744 1.1509423 2.7744644 4.6310163 -2.5371997 -3.1307983 2.808901 1.121534 -1.0370256 1.5847207 -0.5169357 3.4387798 -0.4391251 -2.8874152 0.5917641 -0.39935184 0.41533777 2.6543162 -2.6228695 -1.0939763 2.7191799 -2.3814564 0.43207052 0.7299275 -1.2346884 -1.7801677 1.2871147 -1.0401229 -1.0807633 1.5462279 1.3032984 3.3584404 -0.8194299 -2.422688 0.31029478 -3.4117606 -0.5689634 2.1433625 -0.6237198 2.9435785 3.95942 -1.7837305 2.026428 1.7900947 2.5807672 0.29456908 1.9405186 0.068580106 -1.0032101 4.360958 2.188368 -4.7424436 -3.401046 0.7626159 0.874019 -1.8129171 0.65911686 1.7935977 1.246676 -1.7471004 1.8272197 0.603153 1.4373388 1.8855009 3.261363 -0.14348578 0.75321925 0.30861235 -0.21710321 1.0050721 1.5753542 1.1625912 0.96201825 -0.6824219 -2.1148322 0.9404671 0.8012173 0.7998619 -1.5409276 0.50143045 0.44243002 -0.5746782 0.7264571 -2.0789504 1.6932912 3.7205172 -1.9240721 2.075959 0.6043291 -1.8898743 0.81794405 1.034834 -0.21536905 -1.4325497 -0.3058316 -0.9105405 1.4594921 -4.726954 0.38002837 -0.20776305 -0.8857479 -1.481527 0.6767814 0.7621114 0.86419725 -1.4700994 -0.82378125 0.47724935 2.2423096 0.30326247 -0.66989636 -0.8413445 0.24740805 -0.08563356 -0.9549428 1.0612676 -0.0009945729 -1.0508547 0.015276134 2.4089797 -0.54576224 -2.0498357 2.022841 1.9355217 -0.7582451 0.96995926 2.1579366 0.096936956 -0.74709004 1.6003156 -1.9206784 -1.1068536 -1.5138149 2.0293949 -0.5214403 -1.1015922 -1.3611033 1.319746 0.8984601 0.8001661 -1.1523571 2.9673445 1.1874158 -1.9895897 -1.4897501 1.1389557 1.5224595 1.6063036 -0.32249302 -1.4195503 0.29694417 2.7360468 -1.9326695 -3.1116118 -1.7189564 -1.286253 0.20096612 2.907286 0.7406706 2.2937737 -0.5824068 1.2578409 2.2506483 2.2258835 -0.28731367 2.1700208 -0.86006236 1.4408828 -3.0439491 1.9702277 2.2337618 2.223061 0.7869146	N-methyl-N-pentylnitrosamine is a nitrosamine that has methyl and pentyl substituents. It is a potent oesophageal carcinogen. It has a role as a carcinogenic agent.
11636	3.7738369 2.912826 2.0466723 -8.229938 4.0920086 -3.4783103 -3.0989752 7.240832 -7.8928595 3.8260906 6.604556 -10.955516 1.7147573 -4.662493 -2.7969894 -4.9118495 -3.492321 7.3491483 -9.55569 -2.7241364 -6.4162483 -3.4148304 1.7140408 -16.662182 -1.8352118 10.321242 -0.3618183 9.212327 -7.2756615 -5.4217587 2.0496187 -5.7404184 -1.0528921 6.4497705 7.167686 6.8313255 -7.6027703 17.968483 -3.1492066 9.065159 -2.8737345 -12.875138 -0.47160494 -2.2092268 -11.54283 -0.85567665 -3.8972151 3.6883845 0.35971025 7.7143536 7.9119053 4.8667016 6.7654724 6.9696107 4.8614187 -10.143512 2.4891987 -2.7329812 1.5282965 -3.4325078 -3.1212292 -13.901813 0.7615441 16.104845 10.15095 0.37240782 -2.8949728 -2.2539465 3.1825387 -2.743306 -1.5321755 -5.15377 -4.5682487 8.07251 -1.762147 0.8505233 1.0749888 7.084657 0.9954119 0.2470913 -8.223206 -1.4715093 1.1426402 9.129665 2.30514 0.07268247 4.728213 2.6974168 14.726695 -7.618939 4.1717577 9.673907 7.2186112 -2.686977 1.720473 -1.7936639 1.4159395 -0.09517609 8.182695 11.044199 6.5444446 6.7191153 -5.409993 0.72962654 -11.5401535 8.198146 3.68884 2.9283254 4.684596 11.572101 -5.4089174 9.230324 -9.194975 -2.3940678 1.5418562 -1.3865247 -1.1593301 4.7346253 8.023261 11.724863 14.641108 5.6014476 -9.141644 -0.76811755 4.2456956 -17.47341 7.077037 11.779466 3.1678853 7.070831 14.5107155 -10.106953 -4.1802635 4.936772 7.2229257 -3.251631 7.2681828 4.377295 14.920723 -1.8347734 -9.2561455 2.2490792 0.18529773 5.1183305 12.81405 -17.517231 -7.09482 13.408168 -9.484732 2.0534923 3.9015121 -0.22500677 -6.9107213 3.9776225 -8.011845 4.7329645 6.449842 12.65452 17.314835 0.23224725 -10.552521 2.5052543 -7.7612057 -9.134894 10.065709 3.0123498 5.6796503 12.226634 -4.8385124 9.37792 5.4186954 11.165781 -2.84384 1.3570988 -3.3757713 -0.6818528 15.966627 5.3435388 -16.355883 -16.837389 1.087005 2.5507162 -4.760098 1.4036442 9.277693 5.8755465 -2.325063 0.46721315 6.9398656 11.762282 1.5874892 15.328647 -5.1443095 -0.0960903 -0.7506553 1.646224 -0.33461237 8.949104 7.327535 2.5524502 -8.406454 -1.5259888 3.7754078 3.727624 1.8315064 -10.806087 0.89486593 0.21061961 -0.9524919 0.28554058 -6.51435 -1.5998846 7.8748507 -12.142721 0.1767273 -1.763561 -9.320326 -2.087283 9.920753 -5.2546477 -4.914773 6.8626084 -6.2336783 5.2308025 -22.750135 3.0425556 -6.281216 -1.215785 -8.504246 9.749912 -0.9485488 1.9460061 -6.999009 -5.2784486 0.25947776 0.94248325 13.781467 1.0951163 -4.5121303 2.8094735 -1.8317747 -4.962173 5.2564034 -2.527188 3.5670738 5.515475 4.77425 -3.693551 -5.155522 9.437818 6.3851256 -2.3415549 -1.8212478 2.6413162 1.8802803 -3.837082 6.3921638 -9.297772 -9.595339 -6.0467997 1.5557055 -6.1869326 -1.3005494 -6.054069 7.4421864 -0.49766964 0.19401002 -10.286275 9.676306 -2.6667912 -6.910109 -6.474944 1.2628179 2.810873 -1.268445 13.043407 -5.68753 -5.144615 10.444627 -6.0949774 -6.5979414 -2.623847 -4.371127 -3.5321965 10.377896 5.8190393 2.678831 -0.55591154 7.254649 7.712693 9.885383 3.8600726 6.600856 0.75070167 4.7365303 -9.131095 8.031352 -0.89977765 4.6549635 6.7107973	Heptacosane is a straight-chain alkane with 27 carbon atoms. It has a role as a volatile oil component and a plant metabolite.
16078	2.0587766 1.8300315 -1.4857326 -3.4051611 -0.64291453 -2.9685585 -4.989882 2.3460257 -0.784136 4.011262 5.576202 -7.1359344 0.95794785 10.314089 4.34427 -1.9267784 6.771866 0.45800966 -8.868371 3.123868 -4.1072173 -7.9295077 -1.6871378 -4.889907 -1.4655824 2.8229125 -0.18055913 10.846794 -1.9635928 -4.492527 1.0736011 -1.8419957 0.7535875 5.0652485 4.729961 2.6236053 0.17220578 5.1587825 -2.441929 -1.0412314 -2.8665855 -0.6514862 5.4066114 -6.1151547 -0.22755301 -3.3430533 4.180227 -3.2044296 2.5813408 6.886751 5.2556877 -2.1877491 4.9036784 2.7920704 0.6851113 3.0130994 -3.1164014 -0.89954066 -1.4720833 -0.75346255 0.7040227 -6.0120006 -2.6388617 7.2641435 1.2924021 -1.7670733 1.3268042 3.3937488 0.6892976 -0.03682962 -0.37655687 -1.5375915 -3.5399241 -0.73696095 0.54642916 -4.167042 -2.7162046 9.137944 6.3895206 4.864903 -1.0135107 -1.1601936 1.3305547 4.2608337 1.6394006 -2.7537105 2.0460558 -3.841579 11.212541 -5.0785127 1.7193087 -0.31220245 -0.22254345 -1.3626443 0.63944346 3.165519 0.84028107 2.8984494 -2.47885 0.28768635 2.3014002 -8.143538 -6.511248 -0.008860871 3.1354382 4.069707 -0.837067 -4.799744 -0.2229723 3.0737877 -5.1724977 2.1134553 -1.7366153 -1.660201 5.73308 -4.3628674 1.4268731 -0.85182893 4.7979746 8.051723 5.890628 1.7554023 -3.3242455 -2.0080369 7.189837 -10.963536 6.984039 4.456948 -2.5008085 5.5519385 5.3991942 0.27413687 -8.144545 1.6640035 9.573456 4.9655676 1.9403049 1.6887723 7.4343348 7.3299613 -5.37461 -0.43846855 -2.5290647 2.9769106 6.1797347 -8.743279 -3.6924253 3.129212 -7.333118 1.1215637 1.6022863 -3.3143795 -10.523682 2.5853693 -1.7354822 -0.37260738 5.187453 3.7520676 3.3615897 -5.500049 -4.6741567 1.9989043 -3.0213456 -5.4163284 1.9515836 -0.7646832 7.1878242 4.480144 -4.152204 -1.937586 0.86626786 6.1095357 2.9622133 0.6602779 -1.7646357 -2.5409625 3.212873 4.6909328 -4.122471 0.2826301 2.4659493 2.3519132 -7.1656365 -2.4018784 5.055535 -0.7312757 -5.9920273 3.5632555 1.9840105 4.6635303 4.2781157 3.687082 -0.53772503 -1.0457897 -0.98721397 -1.4581503 2.8234665 -0.3169195 1.6553558 1.3858787 1.3774674 -4.2845583 2.4633684 4.3677554 -1.2377167 -0.40309507 1.135313 -2.2384133 2.1509256 3.2038763 -2.4243996 3.4094012 0.6251755 -5.1011524 1.832952 0.74990344 -1.7091752 0.49342507 -0.18237507 -2.666208 2.2837386 -5.331674 -5.673807 0.93682015 -6.296781 -2.9525547 1.2946136 -2.0577404 -0.43461853 -0.63765407 3.1158333 5.024609 3.4411645 -4.2731194 -0.05416301 0.9280927 3.1396227 0.9779371 -1.3596634 -4.1016703 -1.7198721 -3.5224168 -3.745459 1.2439805 -0.5558356 -1.5759053 2.5092688 1.4240816 -3.7701426 -1.7939836 1.6468508 5.0285425 0.6961779 1.7277827 -1.1983795 1.061392 5.445413 -4.632599 -0.106869936 -4.381211 -1.9576964 -1.5672903 -5.148436 0.07205358 -5.540329 -1.0396533 0.098924205 -2.3669653 2.714101 2.4770756 0.5570077 -4.2851877 -1.3106852 7.5955887 5.9018297 -2.4385266 0.988706 3.842552 1.749497 -3.3785832 -9.571996 -3.7096207 -2.5915246 4.364697 5.097184 -3.804355 -2.4459207 -0.2375805 7.5540104 3.9466558 1.950136 0.25357872 9.160527 -0.6996622 -0.24149968 -8.624637 4.1355467 -2.6500914 0.5395949 5.5509443	Delta(9)-tetrahydrocannabinol is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. The principal psychoactive constituent of the cannabis plant, it is used for treatment of anorexia associated with AIDS as well as nausea and vomiting associated with cancer chemotherapy. It has a role as a metabolite, a non-narcotic analgesic, a hallucinogen, a cannabinoid receptor agonist and an epitope. It is a diterpenoid, a benzochromene, a polyketide and a phytocannabinoid.
3080705	0.7995775 10.08741 0.33034882 -0.07652874 3.6063006 -14.625269 -4.184678 6.0824466 6.434966 5.623105 5.0737658 -8.915846 -3.9747705 9.925961 4.3880906 -1.2751628 3.4193175 -1.7441307 -17.486765 7.192991 -7.1192355 -6.8368635 -10.582028 -3.4318395 -6.4071145 0.8290278 -2.3676326 5.8563724 -0.23755777 -6.244302 1.1272486 1.6624241 3.5846553 3.850153 9.883415 0.8338833 1.3446676 6.3712606 2.5773394 -3.4099975 -6.2269325 3.1968892 -1.8669416 -2.355682 -5.8897333 -0.37582582 3.5098114 0.6485471 0.15221427 6.16199 6.898574 -2.0650678 4.9116683 3.811181 6.3275595 -2.4018993 -2.2434416 -1.6413821 -4.9712644 -5.0793953 1.133667 -3.886807 3.7055953 4.2211857 -4.4719343 0.21148784 0.23345631 2.0881965 0.73582816 0.961627 0.32998058 2.5634024 -7.1809807 2.687471 -0.60669637 0.7154876 -8.283864 8.096036 2.015516 3.6100614 -1.4266108 -4.977147 0.0029593222 3.1183853 -1.1560782 0.29562622 8.186718 1.5696869 5.836483 -5.7591643 -2.3152716 -4.233906 2.1060128 -0.9203126 -2.3761468 -0.8687387 5.9528837 -0.69015396 -0.10921075 -1.5797348 2.668583 0.977128 -8.947609 -0.2242376 4.277892 -0.9480129 4.0211153 -0.5192676 3.0585456 6.0095325 -5.9815836 -0.4508884 -1.6543578 -3.1488595 11.089456 -4.0068502 -0.13885418 1.0496371 8.719663 6.25815 7.946618 -1.0495902 -14.206609 0.09469962 6.917664 -8.220931 13.186361 6.3084354 -3.460889 7.6477757 2.8908694 3.5258937 -8.917367 8.894139 16.255823 1.7750902 4.3810844 -2.4532418 9.375032 9.492063 0.26476204 -1.416086 3.3304935 5.7032313 13.45582 -5.3450603 -4.0737853 12.105381 -11.373064 2.549519 10.334283 -0.49305984 -13.473053 0.5345814 -2.856524 3.5679476 11.3349905 7.684818 9.956014 -6.1065907 -4.832329 -0.95530325 -10.641307 -3.6234324 3.1621385 -6.7917004 18.861382 3.855503 -4.1728745 -1.9435861 3.7720788 0.98424935 8.968466 -4.803503 1.5767642 -1.251009 6.6733437 0.63833904 2.6853654 2.6167855 -1.685977 -0.8490095 -2.835615 -3.8810713 7.658744 -2.1656318 0.01378447 -3.8747292 -0.59012616 -4.0731535 10.4734 0.944969 0.781247 -0.4692124 -3.4535227 3.8933136 -0.24363077 -3.416521 -2.699575 -1.834954 0.41718015 -5.341677 5.799473 6.9463573 4.00584 3.0302851 0.87903297 -4.126734 5.778435 6.8292303 1.8699856 3.7819107 -1.3942192 4.746644 -0.25492743 6.825354 1.1536936 5.8547983 2.7109144 -3.910027 -1.9008168 -12.171319 -3.2366223 2.3029983 -4.965998 -6.7601757 -2.3696563 -2.9317086 3.0176518 -3.8510427 -0.10750715 5.799136 0.3255718 1.296521 -2.9736328 0.45388603 6.762342 -0.5108781 -2.5177512 -3.3888097 0.6720369 -5.016832 -4.2350316 -0.36988032 5.0548005 -0.3565166 0.7978161 -4.2956724 -0.87894356 -2.5342324 4.3767915 4.186119 2.2226512 0.88322365 0.8672352 6.4779067 -1.1005205 -11.66561 -3.940714 -1.617218 -4.35794 -2.6642196 -0.3285761 3.225294 0.10217258 -2.84413 2.2271755 1.4542874 0.7357384 0.83147085 1.2384431 3.6006827 4.3159003 -1.6591537 12.601577 4.076676 2.2717211 -5.171144 0.019059606 2.675553 2.281381 -5.6371155 -1.9446465 0.52462554 3.4877234 -8.572677 -0.19671299 -4.921393 3.8089685 -2.718197 3.3571687 -2.4294372 8.361533 -3.3004832 1.68048 -6.343136 -2.4419773 1.5795194 1.7079687 3.2705274	TuMP is a ribonucleoside monophosphate that is tubercidin with a phosphate group replacing the hydrogen on the 5'-hydroxy group. It has a role as a metabolite. It derives from a tubercidin.
9803310	6.366316 5.4356375 -2.6743317 -5.4444714 -8.43327 -3.2790225 -4.6638002 -1.1160874 0.07319276 10.16027 9.743236 -11.981096 -1.8120086 15.029062 2.6686532 -0.86999667 12.968485 -5.0350356 -8.779083 4.4732513 -8.558043 -11.569924 -9.441993 -1.619783 -10.9098015 3.3185954 0.052830517 20.619429 -0.879088 -7.9328012 2.4964714 1.8887656 -4.33959 7.28949 13.984679 0.52665365 -2.7308097 4.3441515 -7.539579 1.4786321 -5.3093815 1.037922 14.443847 -5.8448243 -5.1735277 -4.1572976 2.648769 -1.3284832 -1.7538123 5.592799 7.268532 -5.2440553 4.918135 1.5077517 2.7210898 9.73021 2.3389804 8.371032 -0.20226657 -1.6871483 6.3258634 -11.363895 -2.7514644 15.086198 -3.5285366 -1.514801 4.982703 5.007503 3.2258463 -4.6010885 -6.419376 3.677764 -10.637712 -3.444123 4.6650453 -5.795989 -1.2844864 12.724118 5.5762014 6.275484 -4.110254 -0.4118465 -2.5585885 10.120304 4.775233 -7.2236013 4.2351704 -5.3390408 17.158772 -4.945642 4.095963 -2.5112348 -4.189876 1.8236568 -1.6377703 8.527705 -0.77359605 4.9648814 -6.8350663 -1.24796 2.7718024 -12.873724 -7.884665 1.2751433 3.5380528 5.9267616 -10.136845 -8.549761 -4.754359 10.5144615 -10.03669 3.5427706 0.2787186 -1.0942191 5.0536923 -5.6914353 -0.95898116 -2.642894 6.621856 11.991907 4.314062 5.360393 -3.3925247 -1.5245161 8.508013 -13.763964 11.462949 5.3514266 -4.4641786 8.74282 5.686447 -0.27813274 -12.990163 1.319399 8.909281 3.6258905 3.2832992 5.811964 14.285678 6.9362054 -11.026218 0.45995453 0.102908194 7.256859 0.5903043 -11.570531 -8.321067 4.5493565 -6.065978 -0.7161318 -8.646121 -5.8671255 -10.980364 6.319079 7.2667603 -5.0214233 3.3126373 7.303037 9.020155 -5.120335 -3.8013043 3.8975348 -5.833467 -8.247799 -15.282705 0.3753752 8.207559 2.5731063 -4.8089523 -2.890983 -0.7242061 7.7869244 -1.6182551 3.2297773 -4.7449646 -6.558905 -0.5695278 10.039293 -5.219447 -1.427154 -1.4683185 6.74569 -7.3251743 -0.31499872 8.45383 1.9650592 -7.6761646 4.365556 3.4409733 5.8466854 8.857915 8.968967 6.3244286 -10.286979 4.553955 -0.6193077 10.1876135 0.33130568 3.3838267 4.0095725 2.8175793 2.7990327 8.172871 10.599454 2.5863876 4.0143843 7.5697284 -2.0700684 3.5417688 6.1006236 0.094400555 -1.7140651 -8.601717 -8.149265 2.723244 1.719301 0.6596495 -3.2147183 3.231548 3.9344692 5.8302264 -5.03637 -6.852569 0.83454764 -3.3631124 -7.987665 -3.1271632 3.5194438 -1.5259104 8.740954 0.42513868 1.2568867 3.7614532 -6.794133 5.940039 3.0871933 5.6758432 -0.8651336 -1.2705741 -12.12362 -7.5839014 2.1576138 -4.5848417 2.057928 -7.6837187 -0.48711026 -1.8138995 6.3873577 -4.516002 -5.8825397 2.6267228 2.7416816 -2.6940837 1.8072515 -0.36056393 9.359713 7.0349364 -2.4998841 2.593391 1.9234352 -8.393756 2.3708153 -6.4630666 1.7080452 -4.562845 -2.6969473 3.5009851 -1.372354 5.7364035 -3.8485246 -1.58216 -3.6077986 -4.216788 11.526252 8.636468 -2.3914807 -1.2876914 3.19783 -2.653399 -9.500122 -15.278345 -2.0109677 -1.4934955 1.7231351 1.4995499 -6.8391147 -14.608711 -1.0449733 12.128054 5.1039457 7.140985 0.24146363 15.142814 1.2870823 -7.225735 -16.732576 1.017839 -2.1305354 1.3017598 7.455883	Eburicol is a tetracyclic triterpenoid that is 24,25-dihydrolanosterol carrying an additional methylene substituent at position 24. A natural product found in Taiwanofungus camphoratus. It has a role as a fungal metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a 14alpha-methyl steroid. It derives from a 24,25-dihydrolanosterol.
86700627	-1.5296953 5.699521 -1.6577942 -2.5607305 4.1749005 -4.0186334 -10.072693 2.9767764 -5.094531 6.630953 7.155668 -5.8096576 1.1636655 6.263595 -0.15201043 -2.1186874 5.2994494 -1.2999811 -10.850858 6.3894877 -10.202518 -0.5179577 -0.8093998 -9.833473 -3.7215955 3.483328 1.2288083 9.114474 -0.85941356 -7.6334653 -3.7325559 0.83211344 2.602574 8.92783 0.19769965 3.7195327 6.740002 7.429819 0.018441387 1.1778355 -3.829247 -3.0930386 1.9941444 -2.2220957 -8.014901 -2.6004536 6.843384 -6.407805 -0.13722497 0.46711656 6.640154 2.523733 8.179359 2.404941 1.3520323 0.6682135 0.21637201 -6.2689667 -5.430168 -3.1318073 1.2095544 -4.3930664 3.3003623 7.321098 -1.0100622 1.5617431 0.9520003 -0.34098503 1.612346 3.9761531 -2.0562563 3.2111669 -3.6767404 1.559923 -5.1728363 -0.557826 -0.98305404 3.0066404 8.474994 2.8881204 3.489888 -1.411624 1.5968938 2.1558743 0.9339858 -3.4409308 3.6853516 3.878814 10.200928 -1.2821742 -6.553135 -4.2218757 2.8150856 1.4620165 -1.1574379 1.0115132 1.1433791 -1.2862806 -1.167486 3.7435026 0.60455596 0.007946014 -1.2761233 -1.5857875 -4.0018315 3.307079 2.5463705 1.6464962 -0.8420061 8.220138 -4.3568006 -2.4656262 -6.4747143 -4.435204 -1.4631288 -3.9484427 -1.0558002 4.922112 1.2316024 5.8498116 6.402939 -4.398302 -6.54839 -2.176728 4.1881933 -8.336501 12.278103 6.5552683 2.6566844 6.3582335 9.497416 -3.911995 -11.620086 9.941659 8.863555 4.606894 -0.41602185 -3.57274 6.080366 4.6895432 -1.8169806 3.6391063 2.8128426 6.5851016 10.6077175 -13.657004 -3.827787 8.186495 -9.140934 3.0304987 5.5227733 -5.364053 -7.5639157 4.146799 -3.7452137 -3.4318 4.2587566 5.199189 4.883215 -6.1831098 -3.866629 -0.66997814 -8.176684 -3.4307215 0.88405454 -6.3011937 13.090612 5.1712894 -5.503213 0.19574834 -1.3108156 -2.682751 10.685402 1.1136788 6.8374047 -8.220839 9.817292 0.6142729 -6.2866654 0.04502294 9.674798 1.1069648 -2.4422967 -3.1453047 9.152001 2.1688359 -9.427741 4.8607144 0.6384625 2.5950632 13.560962 2.7199557 -1.8867483 -5.5632067 -2.446433 -2.5199337 0.4258153 -1.3678364 -0.19341797 2.47072 1.6862024 -6.786083 0.7774017 3.2056756 -2.0603018 3.0173411 -0.44016972 -1.9859163 6.1701794 3.3681784 -4.1664243 7.658135 7.0076704 4.4300594 7.8066254 3.821478 -5.9193177 4.1575603 -3.7504878 -1.5299355 3.685242 -7.7902718 -8.4873 -3.0196507 -11.489156 0.21042046 4.0152216 -4.128383 2.9187417 -2.627514 4.255376 11.14186 0.48038152 -5.047629 0.09141463 6.21323 0.6585298 3.0126557 1.4931965 1.3794041 2.5691252 -2.72799 -3.4438782 3.5970263 -0.9515668 -2.5287824 8.835165 1.82802 -9.719854 0.47812858 5.45821 6.508414 8.9036455 -2.098977 -7.8324857 -0.18038465 6.1319237 -8.24814 -0.29740584 -6.1075964 1.563722 -0.7897923 -5.675888 0.9061974 -2.4362524 -1.5346037 1.1226861 -1.3985704 4.6199193 3.3875842 1.2205949 -2.3386383 8.791245 7.854489 16.688162 -5.215966 0.34555772 0.25911608 -2.358275 -3.8836787 -8.318434 -3.9658284 -7.4383316 5.1621585 5.4937534 0.806571 2.9380786 -6.3385773 0.8997983 1.1316057 7.726692 4.92662 6.913101 -4.7987 5.2866654 -8.52019 2.57261 9.610994 3.46993 3.320749	Tyclopyrazoflor is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-3-yl group, chloro group and an ethyl{3-[(3,3,3-trifluoropropyl)sulfanyl]propanoyl}nitrilo group, respectively. It is an insecticide from Dow AgroSciences LLC. It has a role as an insecticide. It is an organofluorine compound, a member of pyrazoles, a member of pyridines, a tertiary carboxamide, an organic sulfide and an organochlorine compound.
52921655	-3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.8204045 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.4701476 2.0028827 -7.3593216 3.0551581 -2.3432438 4.103201 11.104005 21.169403 0.19313955 -6.791571 12.531484 3.3900175 0.27957863 -14.058363 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604295 12.765241 1.8578577 18.888317 0.13692938 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356168 1.573558 6.6827936 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320815 5.235711 0.20912445 -8.515176 -20.865133 13.982512 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194481 -0.50835365 -0.63993895 4.3442273 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.5699625 11.990113 -0.7918539 -17.53771 -0.68950176 11.661287 5.105915 -1.4943488 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235924 -0.11029625 5.8907065 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.364278 19.973494 17.067009 -10.59051 0.04394277 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.114836 -12.43861 5.012711 0.21614577 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551533 -11.084051 -1.0843719 7.4346123 -3.4042692 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.97272027 16.554815 16.061743 -3.8279226 -2.1670516 -13.540986 2.791122 -12.452092 0.3119548 1.3533102 -4.8303947 4.324677 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937426 1.5452788 2.6700692 2.8579865 1.4173591 -1.9017885 6.8841615 16.625664 6.6409173 -1.3276874 -2.8442116 0.7935835 -0.20725212 10.266161 2.808643 -2.8236964 -9.599147 -4.775314 -6.601723 10.438602 -3.0960484 0.46708816 6.4870367 -8.092991 -2.9375012 -1.3452017 -0.98474777 12.499078 -5.117874 -12.32497 -11.976738 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.570318 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682803 3.3170168 1.9003752 -8.680938 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.244109 9.2020035 6.9119062 12.634853 -2.5598238 1.4023803 1.0362085 1.3544114 1.3557963 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277057 -3.5611424 2.8585973 0.028369233 12.695849 -11.488305 -7.4234776 -4.991064 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Alpha-D-Gal-(1->3)-alpha-D-Gal-(1->4)-D-GlcNAc is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. It is a glucosamine oligosaccharide and an amino trisaccharide.
44576012	6.0405254 10.656306 1.7583855 -13.610137 -7.0575056 -12.903801 -7.804992 5.534723 -1.5832951 10.022483 13.895237 -16.428448 0.90895855 4.6961102 -0.962811 -7.032379 9.925401 4.262038 -27.56071 3.392163 -8.642971 -19.626 -5.9965577 -15.776842 -11.158749 8.868293 1.4219556 24.05818 -9.585758 -16.26853 3.836256 -11.304924 -5.714594 16.448578 21.008364 7.4392734 -9.697834 26.178152 -7.4624577 9.707575 -7.651807 -4.4607263 7.840962 -11.309393 -16.504864 -7.66635 -4.544666 5.6972623 -1.0349549 15.404355 19.336086 -1.4493071 11.960011 8.35844 11.007851 -1.4636014 -1.3770525 2.9949236 -1.8063326 -4.421539 2.9763823 -21.903349 -2.0182984 34.278236 2.7717447 -0.6080643 5.177705 5.5745654 7.386667 -4.410567 -7.153934 1.2806756 -19.055237 7.416435 -0.1888195 -2.1163182 -8.85217 18.803396 5.242557 13.550006 -13.294382 -1.0728672 0.70379907 19.310385 3.1151578 -7.0375414 9.003275 0.8058184 29.098587 -12.218228 4.5805545 9.601492 4.5213594 1.6436138 -3.196085 5.0035024 8.215349 5.682347 3.254159 6.2294297 11.386051 -3.2281058 -14.373395 0.3036668 -5.4440117 11.208107 0.29127288 -8.08796 -1.1282204 19.78025 -9.930193 9.410612 -11.120872 -5.3602247 10.836842 -4.090823 -0.9947756 6.354811 12.986818 18.818493 16.129635 6.587991 -12.893721 -1.9777035 11.679841 -33.29646 21.992554 17.266893 1.0914458 16.698202 20.135998 -7.672942 -17.182133 13.345348 22.918394 0.60440767 8.546717 7.8976936 28.895697 9.6379795 -13.877538 0.6165986 -6.414623 5.9267216 20.681248 -30.90008 -14.496154 18.711025 -16.238148 -0.5694436 0.96839005 -0.24813609 -21.199818 9.193125 -2.5321624 3.3034215 13.99392 20.217306 26.993753 -8.052954 -21.086483 5.8355784 -10.65577 -14.641394 3.2865763 1.6928513 24.421911 20.762142 -19.8913 6.500369 8.934809 23.167866 -1.3925289 5.744578 -10.393361 -5.5843854 21.527254 17.008396 -19.683212 -19.261934 -1.8453311 4.3105807 -15.963084 2.0393026 11.152732 5.034563 -13.363302 9.105665 10.255421 14.937176 9.12369 23.501318 -2.6044474 -4.157032 7.084787 -2.454054 11.697799 10.2234535 9.498344 7.810901 -9.766003 -1.3663768 6.8756447 17.200945 3.6334457 -8.7852745 9.33258 0.828181 6.614791 8.131244 -3.9350448 -4.06507 4.0456767 -20.553709 0.8437627 2.3159602 -11.343561 -0.95735 15.450683 -1.47034 -4.0104423 1.8203974 -11.12985 10.078141 -31.148748 -2.5625794 -8.788074 4.1889787 -7.282324 15.505506 6.5260434 8.756244 -6.111502 -11.319102 2.9566984 3.5800848 18.569899 -0.79290134 -12.599382 -7.0617905 -5.732685 -0.27060348 0.10682896 -1.4227706 1.4144514 -0.965257 1.657676 -1.6406059 -10.742032 0.82968307 10.722747 -0.7646026 -7.9838595 3.544769 3.319087 2.0374708 9.195912 -11.073556 -6.5840445 -1.8324699 -3.6160045 -8.422449 -4.79539 -7.3691297 6.6267743 -2.3377206 1.7761221 -9.871759 12.538763 -7.979422 -3.7936208 -12.299622 -0.44638565 12.600898 8.248091 13.021542 -5.93533 -1.1638596 8.473128 -8.353459 -19.701551 -4.001264 -8.00126 3.6001492 13.981306 1.5765581 -5.604751 -1.7927101 16.816193 12.094934 18.694807 0.8471878 25.140537 -0.38711193 -1.125267 -26.362999 10.537224 -3.4001148 8.351101 15.987064	Kansuiphorin B is a tetracyclic diterpenoid that is 6,7-epoxy-13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic terpene ketone, a fatty acid ester, a tetracyclic diterpenoid and a dodecanoate ester. It derives from a 2,3-dimethylbutyric acid, an ingenol, a dodecanoic acid and a hexadecanoic acid.
70680307	-3.534813 12.106353 5.524693 -18.768353 2.5009937 -30.548326 0.64550453 10.192351 0.8482596 8.102886 9.887233 -19.049107 -4.2990494 -7.3721867 -0.79772013 -12.644432 1.1752148 -5.590499 -34.942097 13.424124 -19.507872 -25.052942 -13.310734 -26.53897 -11.719017 12.064899 11.827313 17.677986 -9.389191 -19.7548 4.2506294 -13.031718 2.2196808 22.240788 22.676453 12.378749 -11.198946 28.41485 0.9197661 19.292648 -13.231593 -4.775528 -4.8953333 -2.8900454 -24.277485 -2.7966971 -3.9817495 13.309911 -5.560755 32.291656 20.348618 3.841228 15.997125 13.06831 25.6994 -9.215555 4.465972 10.296478 -2.0804427 -8.310895 2.4794757 -19.696022 11.977137 20.481953 -7.3389893 7.481768 11.438918 5.378168 3.8420897 -6.101512 0.9249151 8.54834 -25.389574 9.512726 -8.977758 -6.542166 -22.769238 11.303689 2.5909133 11.496407 -27.210035 -14.487682 -10.577899 16.323944 14.322387 -8.736306 9.186714 11.754574 26.268156 -6.84199 -1.0377264 8.982542 3.660871 12.930694 -2.807576 -3.3505502 11.662094 0.06672552 -0.25698867 7.3226495 17.34962 7.522664 -21.42552 -5.4780917 -1.8296773 3.3807993 -5.2659044 1.2596635 2.765919 23.103659 -19.622286 5.550917 -13.305479 0.90463424 15.137436 -12.296486 -1.6910367 16.209204 14.934672 23.852095 21.938923 5.7042 -20.211664 -5.6759186 15.065284 -37.98733 34.68009 28.707993 -9.7745 17.64546 23.855951 -0.9210985 -23.946766 29.968733 29.741177 -2.6451058 3.4173124 -1.589704 44.038486 10.784722 -13.697818 -3.5133944 5.355675 17.382874 39.21923 -35.090927 -12.894281 31.17744 -26.055235 1.658275 12.023183 2.1672273 -19.205973 11.782518 -4.9041333 5.4958363 30.335493 22.410343 40.837456 -9.143806 -38.454052 1.6045548 -19.113008 -15.804588 15.430059 -9.305056 40.338646 22.218473 -23.808908 7.3049483 7.585168 24.545427 8.595782 2.25223 -6.0992646 -7.609868 39.34099 29.786493 -28.591427 -31.094137 0.45878065 0.7429907 -18.085974 8.991848 14.491974 6.7433586 -4.4711637 -3.3474214 13.019293 15.751033 17.904734 24.027958 2.099226 -0.5124876 -3.140442 6.9279814 7.176653 12.7450075 10.092096 2.1846728 -13.9778385 -7.578921 10.627206 23.262102 2.4726467 -12.284838 7.3193355 6.394747 4.4000406 12.216152 -1.0586936 -4.846371 0.21296802 -14.327706 -0.7549807 11.804545 -19.710505 -2.626214 17.584553 -5.8027596 -3.8221664 11.917026 -14.381091 16.926275 -31.659195 -3.174107 -15.763326 8.87713 -12.059429 19.566687 -1.307362 6.1471047 -16.567606 -8.297707 2.876073 6.0054317 24.237806 -0.59661347 -18.006113 -1.4321179 2.3858728 0.41934592 3.2473752 -8.333862 12.654897 0.20310238 4.1715803 -10.7096815 -12.750748 8.224415 18.934774 4.6541157 -6.519716 11.253602 0.515849 4.083994 15.317447 -22.01228 -8.001052 -1.9730823 -1.4756287 -19.176456 -1.2229587 -6.3906603 10.208425 -1.9822259 9.634408 5.7451215 25.142881 -11.96687 -6.3908687 -4.446047 8.48745 9.6889105 21.128653 18.971458 -8.312683 -8.85792 10.966046 1.425801 -13.21396 -0.57078314 0.8184697 1.8206446 24.958332 -3.6556418 -2.6664507 -1.0630201 20.249481 4.904773 27.761354 -7.261752 26.582237 -6.3701243 4.230338 -31.265621 4.5127254 -2.6040132 17.802065 12.051734	Beta-D-GlcNAc-(1->4)-MDP-Lys(L18) is a glycopeptidolipid consisting of L-lysine, to the N-2 of which is attached an N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetylmuramoyl moiety connected to the amino terminus of the dipeptide L-alanyl-D-isoglutamine, and to the N-6 of which is attached a stearoyl group. It has a role as an epitope. It is a N-acetyl-beta-D-glycosaminyl glycopeptide, a glycopeptidolipid and a glucosamine oligosaccharide.
28163197	-1.2606357 0.3232522 0.13457777 -3.2213712 -0.90344185 -5.879555 -0.038933307 2.467411 -0.52751136 1.7572916 3.7247586 -3.861712 -1.0385598 -0.71534425 0.1550653 -4.374022 -1.7410753 -1.4513701 -3.7761626 2.0645971 -5.4213066 -3.8540726 -3.0172927 -3.7188232 -1.0924685 0.3866714 2.714017 2.3868792 -3.2204068 -3.8506732 -1.3858593 -2.9320323 -0.28878325 4.1713834 1.7510663 2.9059668 -0.8664003 3.5078316 -0.06612472 3.4403977 -0.66171336 -0.3745345 0.78183347 1.0824177 -4.6401715 0.74566317 1.4156679 0.49131018 -2.2449198 4.491784 3.5130703 1.116148 2.4965215 3.469954 2.5221505 0.48385525 0.5316825 0.8648723 -1.6080415 -1.4677418 1.5359893 -0.695282 2.2016551 0.7077954 -4.5306873 2.7605312 2.7990072 0.6035013 1.5537828 0.17729366 2.058191 0.9720201 -3.9470787 -0.3922428 -3.4201124 -1.8359208 -4.1910896 1.0916245 1.8914979 3.9768393 -3.0482147 -3.2148 -2.3687475 2.8668778 1.9976766 -2.3672764 -1.5428987 3.153678 2.7165163 1.4883276 -0.856423 0.6837719 -1.7737483 2.924634 -1.5307258 1.0850214 3.5853517 -1.9348147 -2.1369529 1.5165019 -0.50005615 1.0215864 -3.8265636 -0.5734993 -1.3377537 -0.9035666 -2.2151947 -1.9125402 0.41181484 3.5334022 -6.03713 -0.70642066 -2.1857226 -0.30842632 1.755182 -1.0029616 1.9755247 2.588384 0.45256194 5.8923144 3.4323268 -0.15485075 -2.1208286 -2.6134658 2.3000648 -3.5011082 6.8733435 3.9734335 -0.35547626 2.1618595 5.275921 -0.16399491 -3.5269296 4.6220436 2.286712 -0.8996733 1.2426115 -1.3668902 6.894008 1.3238283 -2.1907246 -1.3694986 0.8858853 3.3013341 6.206051 -4.4490604 -1.6596315 3.6347537 -1.8726475 -0.7732539 1.0740645 -1.3049446 -1.25374 -0.2485944 0.8562889 -0.7851794 3.502234 0.6319661 4.2797327 -0.2785138 -5.1033435 0.654564 -3.1390705 -2.2001874 1.4652752 -4.1852937 3.915879 2.3715105 -4.8652935 0.8190613 1.9580716 3.5673084 1.4054155 0.8820636 -0.39193374 -1.4978702 6.6260996 6.424467 -3.6476421 -6.500605 2.9678855 2.1323667 -2.816873 2.3993497 1.6113249 2.1917489 -2.0404773 1.8492293 2.1413865 2.5707276 4.8028355 5.08616 1.8780183 -0.40352756 -1.4103527 -0.8072534 2.367901 1.837109 0.4145292 -0.8828382 -3.8202474 -3.487581 2.4841957 4.724946 -0.27923405 0.39545053 2.2303836 1.6610055 2.2452693 3.5893657 -1.98388 -0.2692475 -0.6949188 -0.43508813 2.3051643 1.5790173 -3.0021098 -1.2715687 -0.25687557 0.5068308 -0.8820738 1.7485905 -4.6723948 1.3715622 -3.7276044 -1.301752 -0.3498247 2.2789228 -1.7789005 3.1382031 -1.0521845 3.2507694 -3.443356 -0.9813782 2.013025 0.9374469 2.7652466 -0.24203028 -2.472354 0.2571258 2.6621623 0.28317052 -1.0727849 -1.6181179 0.26620013 -0.9823965 2.7717845 -0.2883789 -3.3381119 0.50793165 2.822441 2.4797294 1.7353972 2.3259187 -3.4171152 -0.68073666 3.0806057 -2.3590136 1.2559714 -1.4790883 2.0072155 -3.280664 0.49789822 0.4628679 0.2731185 -0.11442818 1.00793 2.9271183 3.6098857 -0.89666873 -0.45744944 -1.1166092 2.4645593 5.511316 4.983379 -0.89170593 0.34447038 0.09096057 0.54006076 -1.1106402 -4.529322 0.05957204 -1.1010991 1.5220516 5.7985067 -2.0887413 1.6244113 0.5296299 4.104271 0.6607284 8.218102 -1.311656 3.986297 -2.8168027 -1.3113943 -4.1991177 -1.3938215 0.6124184 4.6506076 1.3716205	N-acetylmethionine sulfone(1-) is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine sulfone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylmethionine sulfone.
21158498	3.2988536 5.767456 1.7495198 -6.2320895 -1.2401806 -6.3805447 -3.2637084 3.8753831 -5.6369214 5.0401006 7.001552 -6.0700207 2.5291831 0.740529 0.26845792 -4.0539517 1.50335 4.7470694 -9.413627 1.7117958 -4.636775 -3.5204914 -0.95831126 -10.488609 -3.5483248 7.016863 2.549204 11.033941 -5.5100985 -5.5955725 -1.4841988 -5.716039 -1.4210207 5.8370786 8.75784 5.999514 -2.150842 9.732717 -2.2864757 6.9208255 -0.91796535 -7.7136784 0.17962886 -1.2982106 -8.432419 1.6053039 -1.442749 1.2018816 -2.151439 3.6179423 6.6917315 3.3724227 6.040991 5.37959 3.1346264 -4.932614 0.31356603 -0.5636764 0.83535683 -3.9393356 -0.24727738 -8.583928 -0.9941947 9.629949 4.0966277 -0.6145805 0.8542977 -0.33487007 4.7298226 -6.283125 3.1836464 0.42696244 -5.4443045 2.9087968 -2.4591105 1.2141293 -4.0729012 5.727901 1.6463569 1.9728241 -4.837286 -2.2802994 1.113516 6.9674134 1.3996468 -0.99676245 -0.638066 2.1894162 8.355397 -5.323443 1.7334967 4.4440393 5.6135483 -1.359989 -0.95152366 -0.01874438 0.5840993 0.11822202 2.87658 3.4971478 4.6470156 1.6627774 -4.7512827 -2.1655443 -6.8827324 4.880767 -0.8906888 -0.08489536 4.0218263 7.6957083 -6.163873 2.167564 -9.708979 -2.5895758 0.16127683 0.857844 -3.5406013 3.0914147 5.029145 8.644884 12.208621 1.4928656 -1.7757175 0.12611772 5.132703 -15.30648 7.1683636 10.288126 -2.4030604 5.851449 9.414692 -6.549276 -3.1784282 1.7642441 5.811517 -3.661664 3.1056447 1.5839081 11.8555975 1.1784499 -4.449441 1.2605141 2.3153582 5.5603 8.749521 -13.089075 -3.7723086 7.851701 -6.148009 0.26470223 0.4723881 -1.0503718 -8.01317 1.7904607 -3.1230235 2.4943376 2.5263593 8.620647 12.425864 -1.472642 -9.747482 5.1055164 -2.2962766 -6.432157 6.211131 -0.330529 3.509845 7.7278533 -4.232787 5.970803 1.820488 8.140266 -1.7621086 1.942856 -2.1553316 0.5938281 11.868631 4.317685 -7.382465 -8.924126 2.0560045 1.8618306 -5.888665 0.6411685 6.200878 3.4595993 -4.210948 -0.51723677 4.606511 7.6744123 3.5677605 11.660494 -0.43252888 -1.8951619 -0.28828156 4.040328 4.3766484 4.8317943 5.013028 0.39188117 -4.0199847 0.50250155 3.1183658 2.1052933 2.9484315 -4.974083 0.7906604 -2.0933666 2.3464637 -0.6832726 -3.5141625 0.63795054 4.2319365 -8.930139 2.2395945 -2.9145148 -3.7362034 -4.4795547 6.403267 -2.9400837 -2.3329487 6.1108546 -3.977536 4.9182944 -14.940301 2.0428805 -5.180134 0.97977275 -5.345734 5.4591484 2.395625 1.8793972 -2.5485573 -4.560544 2.7599425 -1.1333023 9.765821 -2.8646674 -5.6966434 -3.2237482 -1.2057303 -1.8457718 1.7653545 -3.1237848 2.3316238 3.2497516 -0.14023034 -1.2224756 -4.1360254 7.206509 7.1072674 0.76794255 -1.780041 2.479543 2.7728946 -3.4668667 7.9787135 -3.7046804 -6.3936105 -3.859084 3.6859906 -5.153182 -1.6224478 -3.5398202 3.8255775 2.16526 4.08266 -4.0958905 6.831703 -3.3327234 -4.9202366 -2.1069627 2.0946932 3.654695 0.4057213 10.172401 -0.26780677 -0.79928505 4.648811 -4.754817 -5.8486147 2.4778192 -3.3762324 -1.0746837 8.178303 4.5944552 0.3775794 -2.2678933 6.8765526 5.2422833 7.061383 2.6695395 5.1268363 -1.4005871 1.9102193 -3.7978246 2.9834857 0.95150197 3.740352 2.7455685	(11S)-11-hydroperoxylinoleate is conjugate base of (11S)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function. It is a hydroperoxy polyunsaturated fatty acid anion and an octadecanoid anion. It is a conjugate base of an (11S)-11-hydroperoxylinoleic acid. It is an enantiomer of an (11R)-11-hydroperoxylinoleate.
119058160	-0.9421422 6.243318 -3.9853876 0.4482709 -0.9589234 -6.2665873 -7.5810533 0.36331764 -1.6623143 3.880836 0.8078064 -4.0258584 1.2858659 5.2998075 4.1307344 -0.35006157 1.8543404 1.5824093 -5.3324423 4.2507644 -3.1892467 -3.3542807 -1.209519 -3.9732292 -0.7872668 0.82154703 -1.5947247 3.3212755 -1.2756443 -4.5238357 -1.8925364 -1.5826908 2.830072 4.5315285 0.84809273 3.875073 0.6218677 2.295577 -0.5491498 1.1204736 -1.9021416 2.4741433 3.2431846 -2.921633 -0.7606504 -2.687506 3.5409157 -1.8395578 -2.6126482 2.173154 5.728672 -2.7186754 4.0798554 2.0708978 0.2615775 -0.074589215 -1.402167 -3.1711497 -3.0295599 0.09439777 2.237765 -2.3393092 -2.4339592 2.845932 -2.153963 -0.2041743 -0.51891434 4.886866 -2.4719296 0.08507232 0.82940793 3.370294 -4.0646043 -2.2611265 0.060636256 -3.0787244 -3.340037 4.2384195 4.9768295 6.837084 3.7623556 -3.595591 2.7062173 3.2869878 -0.6742108 -1.9668932 1.5676501 -1.0963147 3.8853676 -2.2794113 -1.1016288 -2.4000595 1.1823572 0.9109996 -0.5984394 2.8305593 -0.6037555 -1.2126966 -5.8501124 -2.303109 -2.4452221 -4.6531243 -5.260327 -1.9091581 6.0078974 -0.91044325 1.7475798 -3.9740384 -0.72488976 1.991714 -0.6717145 -3.2994547 -4.3806887 -1.7939245 5.834862 -1.5386655 4.081389 -0.12081515 1.658622 3.614597 2.7288637 -2.3240845 -5.8765626 -2.2380078 6.2694416 -4.916068 5.8469634 1.7601979 -0.21172155 2.6773484 4.4697394 0.45933357 -5.293864 0.9714538 6.6238904 3.796227 0.12845787 -2.6598601 2.5254192 5.468497 -0.9483961 -1.3466926 -0.5207423 2.3479831 6.919266 -3.2463505 -1.7848418 1.805729 -3.4119632 2.2295752 5.818563 -4.0105686 -10.541071 0.101587705 -1.5595021 -0.928784 5.736806 0.80428416 1.0216972 -5.091218 -1.0188403 0.058961943 -3.9157572 -0.52546036 3.986858 -2.8580117 7.1285915 2.893019 -4.4262643 -3.1701012 -1.3251432 -1.5168362 5.5309634 -0.99890864 4.0923243 -1.9835933 2.6715536 2.1155682 -1.2178842 3.5491343 4.0642314 -0.98793596 -4.2771697 -4.452462 3.9281242 -3.4693122 -7.6895213 4.344845 0.21638665 -0.09120812 6.9589543 -0.04068348 -0.37490863 -0.85190356 -4.5264754 -0.28511053 4.906974 -0.8420646 0.26750427 -0.90986496 -0.7894744 -7.968625 1.2657386 4.371154 -0.12352764 1.6183211 3.1417851 -4.0258904 4.6474433 3.3850272 0.3372633 7.8645406 2.6341338 0.10329974 5.5782795 0.22522825 -2.4930787 1.5060068 0.2126754 -4.206662 3.2789445 -8.3720665 -3.8111606 -1.337101 -6.6437187 -2.6633096 4.0781283 -1.9763645 2.104475 -3.8303127 2.551983 7.907783 2.4958055 -3.8143706 0.26292187 0.54505473 1.064305 -0.10453634 0.8900163 -2.0621457 0.11340949 -3.3564281 -4.0012703 1.9785265 -2.8735693 -5.737524 2.183121 0.45936638 -2.545125 -0.97792625 4.335991 4.4247484 0.054661885 0.30199754 -0.6853366 1.9026847 4.267004 -3.6833313 0.6838908 -4.5831685 -1.8132259 -2.9052308 -6.3331923 1.5383893 -6.4834547 -1.7642982 0.26893115 -0.43206725 -0.30775404 3.1050696 0.87284434 1.1506709 0.57122695 6.184191 5.268508 -4.3043766 3.6599038 4.275174 -0.8432477 -2.3634439 -4.377847 -4.190173 -0.8063473 4.86957 3.6711993 -4.006972 0.81050545 1.0862085 2.252721 -1.8107922 0.13470656 -0.16587985 5.7479463 -1.4107399 1.0252191 -3.4026625 4.3050203 -0.98129314 0.6176011 4.258751	(10aS)-10,10a-dihydrophenazine-1-carboxylic acid is a member of the class of phenazines that is (10aS)-10,10a-dihydrophenazine substituted at position 1 by a carboxy group It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (10aS)-10,10a-dihydrophenazine-1-carboxylate.
44229143	8.026679 21.881401 6.1393337 -8.584758 6.607986 -26.654877 -8.004385 16.171946 2.8225145 14.158923 20.681168 -13.663817 -0.084368885 9.459089 7.934299 -11.738583 5.9019995 -0.990331 -31.919546 14.0361 -22.15173 -17.171791 -18.015291 -17.299238 -16.957947 5.686333 5.1342745 18.976274 -8.436076 -16.536583 -2.4632146 -2.3896368 2.9359136 14.681265 18.908241 8.939932 7.380924 17.002218 0.57970405 4.429181 -14.180646 1.410647 -2.5877516 -9.237563 -16.044943 0.6306664 11.037313 -2.5455332 -4.9751716 5.619842 24.650991 -1.2702732 12.342347 9.63844 15.836408 -5.6152124 1.0556966 -3.1416001 -10.400231 -10.929936 5.7268147 -8.586354 8.358748 11.606795 -3.540063 1.3861935 6.520068 1.2788496 4.8740363 0.8300804 0.9579514 8.752946 -20.337543 6.696912 -3.189459 1.3263344 -20.764135 9.091003 7.6649685 9.145203 -6.2825074 -11.589299 -0.9911347 6.431929 0.6984105 -3.3031259 11.090743 6.066015 16.296999 -8.218202 -4.430362 -4.4964795 6.02309 3.6547132 -8.191319 -0.2995061 14.365397 -2.4250636 0.80500495 2.9369009 8.418722 6.9874296 -10.721439 -1.9915924 -1.1649534 -2.6742957 1.5598714 -5.2880416 8.609104 19.556057 -17.671234 -7.599439 -13.225338 -4.495045 17.697271 -1.1379864 -1.731147 1.408091 13.312053 13.692343 18.697367 -4.778899 -24.096355 -1.1491412 15.04606 -24.668201 28.090498 16.486942 -1.8348238 19.134604 12.661531 0.019571863 -19.461023 17.604786 24.419891 3.6307883 6.3832808 -4.7786717 23.599123 17.123558 0.5657937 -5.0207644 4.3722076 16.891632 28.897388 -23.427626 -4.473424 25.205128 -22.138494 2.4132497 17.865555 -1.191599 -25.219044 1.9573097 -4.881309 3.9938772 15.758732 17.826494 21.181093 -13.844073 -12.310275 2.622597 -19.483892 -10.899296 11.519981 -12.085364 28.767128 12.605001 -18.617311 -3.3476582 5.8338175 11.274827 12.686657 -6.8785434 2.8623695 -8.4243 23.332327 7.803541 -0.29977354 -4.731309 5.137586 -1.267622 -9.429134 -4.2881036 11.238875 0.23582762 -6.327732 -2.54656 0.77331376 -1.8868566 16.937687 10.193201 2.8990119 -3.885872 -8.662566 4.264225 5.8709707 -4.69324 -3.1462855 -1.5693791 -7.5805492 -13.935197 11.147479 17.890356 2.5192583 4.3191323 3.816149 -4.7912407 16.263645 13.2705555 2.0138566 6.0638394 1.2665119 4.6097775 1.522497 10.486375 -4.3701897 7.295016 11.343382 -1.0714967 -0.739591 -10.904421 -11.785957 5.1668143 -16.46938 -9.40311 -0.9365706 -0.9558161 2.2084007 -3.3794868 -0.8575618 17.219852 -3.482592 -6.8213735 0.013217509 0.2584064 14.646599 -5.7297306 -1.6627519 -5.419623 7.219914 -1.6593298 -2.548122 -7.284522 11.744813 -1.336388 2.8882184 -5.671603 -5.0044756 0.17015229 13.239127 10.557185 7.450885 -1.2799046 -4.3855534 8.067809 6.5178075 -19.468254 -3.9584763 -6.5955157 -1.6002682 -8.832669 -5.802968 -2.5197752 3.4388456 -4.1233478 5.574388 5.139779 9.228549 -4.32912 0.9014058 5.259858 15.152148 2.2972822 23.852112 2.6606755 1.6531589 -9.207261 0.03725399 3.7005484 -0.012212813 -8.85032 -10.923423 3.8711529 13.270757 -9.203915 2.1056662 -7.8553224 8.131106 -4.4759307 15.822102 1.5763638 14.8424015 -6.453562 4.7144814 -16.528765 -3.3185701 9.631286 5.8857512 8.83264	Cinnamoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of cinnamoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a cinnamoyl-CoA.
6398633	0.33333665 1.1260097 0.21072358 -1.6250172 -1.1087637 -3.1952348 -0.40544915 1.2196163 -1.2915205 0.9794211 1.9572761 -3.264762 0.33164093 -1.1412278 -1.7011642 -1.6064634 -1.9238532 -0.13323095 -2.599405 1.3804973 -3.428218 -2.296672 -2.148153 -2.2201152 -0.91875154 2.0127847 0.07926126 0.15142307 -0.98672134 -2.3025055 -0.58558863 -1.939863 0.92969215 1.1995763 1.5788925 0.36032876 -0.78485006 1.3537443 0.6186855 3.868755 -1.505007 -1.3916519 -0.7486457 0.31742075 -2.026096 1.4236274 -0.15194137 0.087225825 -2.4173844 0.36742803 2.502246 0.33756584 -0.058394693 1.2874677 1.3967335 0.37920514 1.1051502 -0.48552507 -1.1904123 -0.5902548 -0.548598 -1.3634001 1.794744 1.5631334 -1.531613 1.5823165 1.0251449 1.1697484 -0.53964895 0.41545403 1.0076329 2.246667 -2.6977537 -1.2719907 -2.2936847 -0.22067907 -0.6412888 -0.81996346 -0.41046977 2.2492933 -1.8716139 -1.8042008 -0.83747303 1.039433 0.9785096 -1.4598652 0.23163533 2.698914 0.060710043 1.1923033 -0.83191544 0.13654017 -1.1586426 0.9610367 -1.6012375 1.3073066 0.5630739 -0.848353 -1.5944235 0.3649087 2.195307 0.40663117 -1.128515 -1.0863898 -0.913897 -1.8818545 0.6270626 0.13231319 -0.45395988 0.57601523 -0.26194042 -1.2809607 -1.5903611 0.4367578 1.3686829 -0.21698044 1.9629537 -0.39886117 1.7647119 1.1605921 1.223582 -1.1036578 -2.6304595 -0.6026106 -0.02241148 -0.87863433 2.380769 2.7235732 0.44004714 -0.91305614 2.9413347 -0.014820542 -1.1777754 0.85441625 1.8049972 -0.08112572 0.056785468 -0.35296994 3.5678687 -1.1718612 -0.17145443 -0.056669462 1.297585 2.344195 3.114658 -2.306887 -0.37185013 2.0602953 -0.5807454 0.578732 0.39159074 0.43490666 -2.2682052 -0.66611314 0.21298347 1.0390631 2.7759676 1.23771 0.52598757 0.02047278 -1.4831465 0.60875076 -0.41611993 -2.0508385 0.61573255 -3.4365768 2.9122894 0.96511173 -0.4993449 0.45468867 -1.146417 0.8213685 0.5538237 -0.48312134 0.45603132 -0.8511355 3.7139366 1.2658697 -1.2390555 -3.9125 2.4433887 -0.57051444 -1.8184708 -0.6428062 1.9218584 0.1427128 -1.6106594 -0.17727712 1.8779093 1.2491237 3.15522 3.18388 0.6492504 -1.3869035 -2.2877383 1.3039885 0.5921817 0.57450974 0.37994298 -1.6959952 -2.5672634 -0.79952776 1.2644081 0.8670612 0.22481126 -0.6705382 1.5406476 0.3913973 1.6027036 1.2171016 0.15808457 0.32756722 -0.12095569 0.8773801 1.4789158 0.8338789 -2.0669096 0.09348844 1.4487361 0.5361542 0.011945978 0.303232 -1.2934377 0.9224548 -4.1579146 -0.37419882 -1.3030192 -0.8877273 -2.5383072 1.4982588 -0.57745147 2.5533278 -1.8983411 -1.2663985 1.6629467 0.07567069 1.6567265 -0.6728815 0.6008268 -0.06651655 1.7877122 -0.3077553 -0.3570559 -0.39282578 0.63398117 -1.5911298 -0.63633907 0.5597556 -1.3003432 0.8422148 2.1458757 1.6806134 -0.38482895 2.0973058 -1.1377745 0.7798707 2.0073009 -3.1502986 1.3417642 0.038992606 0.3516067 -1.69028 0.50960666 -0.3537888 1.1191801 0.4174582 1.8227153 1.1214266 2.645113 -0.9524352 -1.3399086 1.061927 1.9156002 2.009604 2.5587053 -0.5203572 1.3519477 -0.05956219 -1.653193 -1.2144437 -1.1471267 -1.4963797 -2.0057504 -0.3341492 2.8396716 -0.9634099 0.2692287 0.64863074 1.040277 -0.66758233 4.7284703 -0.1663624 1.1443152 -1.99944 -0.776003 -1.8312607 -0.7518548 0.99811906 2.6931844 0.5581933	D-selenocysteinate(1-) is a selenocysteinate(1-). It is a conjugate base of a D-selenocysteine. It is a conjugate acid of a D-selenocysteinate(2-). It is an enantiomer of a L-selenocysteinate(1-).
118796924	3.9613168 9.770476 1.3631012 -6.6532583 -2.5885122 -6.7516108 -6.3386307 2.06819 -9.984378 7.7759852 11.884639 -7.1073995 3.9651713 3.2479258 2.5292404 -4.2485275 6.3800936 5.1025033 -13.217008 4.5242033 -1.5370324 -3.3319633 -0.98971254 -9.563076 -6.2342157 5.0795593 4.457509 12.018883 -5.501297 -6.7538805 -0.5723434 -4.743921 -3.9100947 4.976307 14.702574 8.303277 0.2139845 8.025216 -0.57744825 5.113461 1.8831221 -8.03458 -1.3694646 -0.28716832 -8.663633 4.5581427 -0.28401622 2.217326 -3.394279 3.976845 7.5771523 6.2293396 6.5058794 5.814814 1.3374772 -4.9028077 -2.2132666 1.9822946 1.6900748 -5.408456 0.7874476 -9.203642 -0.088339 10.926881 1.6819613 0.993211 3.0260823 -0.21634434 4.411803 -10.525855 6.3588367 -0.8495956 -4.9383903 1.2649381 -1.9905266 2.9113605 -4.609095 9.117291 4.335264 3.560884 -4.3870997 0.3577372 2.684744 10.69243 2.2418122 -1.9298298 -2.856846 -0.44548753 10.729411 -7.2721252 2.2004104 2.0353255 8.210257 -2.5771208 -1.9433577 0.05817735 -1.8892651 0.3902653 -0.7221695 3.410892 4.5023203 0.8776874 -6.73814 -2.9000742 -6.254483 6.0882854 -2.7516232 3.081164 4.797782 6.285868 -5.573389 -0.019347697 -11.267635 -5.834132 -0.9990715 0.61453056 -8.5966015 8.605397 5.64092 10.583273 13.3910885 0.7765539 3.3012245 1.8352034 8.684435 -17.413055 9.640381 13.020059 -7.06897 8.997266 9.459106 -6.2973614 -4.624508 2.073938 8.823735 -5.5911207 2.4613447 -0.45075998 13.216937 4.1433945 -2.934754 0.7390101 4.356773 5.6619606 9.110858 -15.383977 -4.8419433 9.352021 -7.5290427 -0.9188375 -0.7633661 -3.0805967 -10.46508 3.2670407 -0.99296045 0.7258448 0.19938439 9.107605 14.47051 -2.7012432 -11.292538 6.8061304 -0.029110655 -4.9338846 9.251822 0.85088176 4.112022 9.863101 -2.8282492 5.37187 -0.96089643 8.156346 -0.19787593 2.9890876 -1.58245 3.1599813 12.587836 3.7268448 -6.7104154 -5.2869096 1.1077157 1.3416687 -7.321669 -0.21501188 7.1357555 3.1583455 -4.2550097 -2.4375389 4.181292 6.5169616 3.6766655 11.018168 1.5687859 -2.4997802 3.6137812 7.381298 7.737774 3.4877672 6.5128355 2.271564 0.8226398 2.4578774 2.0679455 0.19473857 3.9190388 -5.0635095 0.9697588 -6.055883 4.5084496 -2.6138842 -1.7717977 3.9299574 6.872278 -9.28659 4.667082 -4.6174207 1.1030126 -7.1920576 6.5717897 -4.9095645 -3.7598906 9.82011 -5.7695603 4.600359 -15.331363 4.6989965 -8.780942 0.2352637 -3.7378407 5.8053846 5.0123525 1.8344285 -0.040339395 -4.492908 3.0545468 -1.7908058 8.272753 -3.35665 -8.6498375 -8.100193 -3.5781295 -1.9603273 1.029875 -3.6456046 1.1335561 5.3881173 -3.910539 0.0518602 -4.8636904 11.309145 9.678499 2.2258813 -0.5749255 2.847135 4.075742 -6.825329 10.720251 -2.4212806 -9.580298 -5.3976793 4.9012475 -6.1462045 -3.942218 -3.6545408 2.0302052 3.3748186 10.111684 -3.322172 8.528498 -2.937031 -4.875901 -1.2290423 -0.20931315 2.1780958 0.016636312 13.531773 -0.55994546 2.324153 6.7031493 -4.808442 -8.297426 7.2399507 -3.2000015 2.4456074 7.996375 6.2257137 0.4548307 -3.6297884 8.182064 7.8762727 4.679689 1.2057685 5.2486043 -1.6014737 2.8169563 -1.752267 1.6644146 1.5286195 2.7733529 2.0061915	5,20-diHEPE is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid substituted at positions 5 and 20 by hydroxy groups. It is an icosanoid, an omega-hydroxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid, a homoallylic alcohol and a secondary allylic alcohol. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 5,20-diHEPE(1-).
5461149	-0.9917593 9.587609 -0.104417354 2.1640844 0.66711617 -17.595407 -2.4049194 -1.703134 10.49748 3.2470174 0.61457366 -5.910089 -9.789467 10.544463 3.8809595 -3.1027446 4.5986996 -5.7012353 -22.643005 9.633759 -4.8923144 -12.862658 -13.687655 -3.3292468 -9.31372 5.330462 0.28657985 3.6622348 3.5532553 -4.8582225 3.1312368 -2.627237 4.6257534 10.112323 18.370747 -2.5902703 -3.9965658 7.99801 1.5648332 -3.1437442 -11.540233 1.3689905 -0.6701727 2.391171 -5.0960374 0.22832999 0.9402272 4.3879704 -3.5443177 16.010748 8.592988 -4.020508 8.416252 2.1734054 12.519045 1.1618335 -5.0807095 7.9187946 -5.29847 -1.2156868 4.974737 -7.3638034 0.5162607 8.623822 -6.0875854 -1.1906387 3.8321595 7.298162 -2.7761974 -7.888015 2.0254982 3.7208724 -6.513177 1.9315411 1.7917364 -3.5138872 -12.347156 8.474005 0.15326357 1.2506093 -7.4232554 -8.027693 -2.5677283 3.6790583 0.619484 -2.4130135 9.140072 0.81331825 5.140326 -2.8697796 0.26206586 -2.0647104 -0.42668283 0.67518914 -4.665806 -4.8069005 7.989066 0.65959764 0.20030795 -3.7801461 10.459752 0.9220597 -14.077932 -0.20986018 11.247191 4.101202 2.1778307 4.8621583 1.886513 1.1600288 -5.3201976 5.1864357 5.930664 -2.6800947 15.226506 -9.744123 -4.3029957 2.757552 12.405353 8.05319 7.9948015 2.629527 -12.920329 -3.8062346 5.2703824 -16.134987 14.272623 5.6595364 -11.462824 6.7288756 -2.1703565 5.149313 -9.51874 11.279298 22.169418 2.7009194 8.2053385 -2.6565359 12.50171 12.102469 -2.2386177 -1.1137148 7.0724516 4.554483 16.406143 -0.18083555 -7.0124083 14.91758 -12.40404 0.016911909 8.578901 4.250373 -8.149082 1.9100428 1.1124729 4.289948 16.740969 7.286139 12.520311 -4.7608194 -14.183594 0.77987576 -6.927483 1.0400255 5.695141 -3.5759296 24.582249 5.8819084 -9.589883 -2.1612625 5.3885026 7.630828 7.312212 -3.5748625 -2.9778976 1.816551 9.838188 8.315415 -0.84914035 1.8290389 -12.024714 1.5882397 -9.22205 -0.98029846 0.4359187 -3.29835 5.7391834 -9.684974 6.269233 -3.1391878 5.8285522 3.1538925 -0.17019358 6.448948 -1.5814936 7.7089133 1.3376169 0.11182517 3.0577917 1.278366 2.0974665 -0.5403126 4.274076 11.76739 6.853623 -1.9862406 -0.6246632 -0.16544774 1.5000328 6.559443 2.8500736 -1.6226954 -6.5851717 -3.7102726 -4.747962 7.469292 -0.325228 2.5755072 4.4028234 -7.0628247 -2.2189171 -7.244392 0.320916 8.445931 -1.9176812 -10.28067 -9.798015 -2.4576316 3.2970347 2.9453895 0.66230696 0.90557843 3.04808 7.3005023 -1.9085147 -0.11954263 8.377518 0.43233222 -10.1292 -4.2509627 -2.3543127 -6.7337236 -5.6482396 -0.19892131 6.6689615 0.4630077 2.5754158 -6.077134 -3.2995827 -4.1926084 6.8546457 2.2922196 -4.6462502 9.4489155 8.529134 9.14684 1.4525723 -14.3377 -7.306193 2.7146618 -7.3994527 -3.882195 1.7887667 0.09072621 0.9730333 -4.62034 6.825475 3.7426229 9.711462 -0.2123016 0.72526085 0.6921001 1.7548953 0.64142746 14.597433 12.143441 2.379914 -4.1497 3.1077108 5.8776436 1.7572833 -5.4440327 0.7913964 0.5769996 8.146603 -8.627125 -9.032766 -5.815684 8.736422 2.8093913 3.092616 -6.122906 15.728736 -1.3523428 3.7887018 -12.502767 -0.15375674 -5.5095525 7.4992714 1.857369	6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate is a myo-inositol cyclic phosphate that is 1D-myo-inositol 1,2-cyclic phosphate having an alpha-D-glucosaminyl residue attached at the 6-position. It has a role as an epitope. It is a monosaccharide derivative, a myo-inositol cyclic phosphate and a D-glucosaminide. It is a tautomer of a 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate zwitterion.
71728451	1.9373015 7.717293 3.2266583 -3.682971 -2.9705637 -9.911768 -2.9042408 3.782542 -0.58639413 2.335656 7.2983623 -5.693742 -2.3459911 1.2211051 -1.1394383 -2.2492168 -3.2879796 -0.29428592 -8.3301 3.125971 -9.354517 -6.9814224 -4.9024377 -4.64617 -4.488067 4.206388 1.4790919 2.8771226 -2.3379953 -6.7158227 -0.69493157 -5.5989914 -1.5519911 4.033374 6.045596 3.3880012 -0.51177305 4.493312 -2.6352932 3.8514657 -5.51981 -2.6311543 -2.1257396 -2.673462 -3.6584094 3.464732 2.1087291 1.5707614 -3.664797 2.4142423 8.993214 0.0033488125 3.8114433 2.8277473 5.403462 -0.91530347 2.8321588 0.8962311 -4.526236 -2.0148797 1.5806627 -4.8816013 3.7575276 4.2464175 -0.538807 0.9634005 4.095696 -0.7448435 0.60039544 -0.6125653 1.5758638 5.11937 -5.1273093 -0.4443522 -4.090615 0.33257967 -5.4676228 0.37070116 0.49123937 3.9145155 -2.5810425 -5.3636193 -0.6020303 0.6538862 1.1359394 -4.5416656 5.160813 5.6311445 4.146689 2.2609832 -1.4321529 -2.1825955 -0.12428337 -0.46363634 -2.2329 4.9985485 3.3759148 0.30454934 -1.137513 0.42522055 5.1572084 1.6548148 -4.1113367 -4.0782757 -2.0146694 -4.7384725 -2.0463579 1.2607383 1.1169611 1.8149092 -3.109797 -5.2882514 -3.3367686 0.81892085 6.3950725 0.20018098 -1.8601409 -0.77028567 4.793037 2.1790125 5.876163 0.5225052 -9.170587 -0.028988734 1.897356 -4.3740973 6.496685 8.725547 -1.0993512 1.6663417 3.9891047 2.3181427 -5.024978 2.7453704 5.892635 -0.6009726 2.2491043 -1.786406 8.847987 -0.4985635 -0.989541 -1.7067691 0.16977966 5.227469 7.6888537 -6.430167 1.905826 5.5126657 -1.2274776 0.9752549 1.8668002 2.0555577 -8.742477 -1.5683496 2.8393528 2.1918359 5.370352 5.097768 4.783864 -0.8653992 -4.398736 2.2549922 -2.7777622 -4.2943597 2.47335 -3.612281 6.581987 -0.24909143 -4.808406 3.4112132 1.3270414 6.708305 2.1405456 -3.3235545 -2.0517852 -0.8669271 8.564555 5.791258 1.2582834 -7.504249 -0.34559333 0.7187523 -5.099249 0.71146584 1.016172 -1.4249682 0.05749567 0.15714109 4.4857464 3.5328572 3.1722925 7.8641853 0.9682924 -1.270352 -2.9120789 1.7387233 2.18094 1.3149679 -2.076182 -1.8009741 -4.934143 1.2221715 3.994895 3.7750866 3.377943 0.9221062 0.115455925 1.0956434 4.1622586 2.9058287 2.4736156 -2.362799 -1.3818496 1.6893935 -1.5563349 1.7352581 -2.2997088 1.4104358 6.044425 -0.40644282 -1.543196 -0.107609324 -0.78168064 2.599496 -5.886029 -3.073279 -1.6733935 0.50489897 -4.715803 3.6480136 -0.93927336 4.919158 -1.9895374 0.18763177 4.345978 -4.7027607 4.3168125 -1.9327627 -1.6861846 -1.2493204 2.4761956 0.24285083 0.5492319 -3.5045276 7.1489687 -0.04331228 -3.1632574 1.295403 -1.058258 2.4039981 4.3572736 2.072541 1.0225857 4.1172705 -0.20424157 0.11594738 1.7888072 -5.108985 0.27577853 1.5647309 3.4878967 -1.4576275 1.4189644 -1.8665437 2.0258312 1.0093703 1.7336818 -0.016601037 5.8621783 -3.5464962 1.2112966 1.0480947 0.2389234 -0.72533685 8.325658 4.662365 1.388482 -5.4354954 -0.8143864 0.7250732 1.6971833 -1.9211766 -3.5128543 0.6383353 7.973128 -1.891656 -1.5043372 0.019470528 3.7474644 1.1976427 6.6618423 0.7804105 5.195369 -7.544178 -0.60693866 -4.751085 -5.120879 2.1601985 4.971488 3.1143513	D-glucosaminic acid 6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups and protonation of the amino group from D-glucosaminate 6-phosphate. It is a conjugate base of a D-glucosaminic acid 6-phosphate.
124049	-0.23987657 5.330322 -3.773718 -3.3942254 -1.8093524 -7.805551 -5.506366 1.9136188 -2.1350386 3.442396 6.7683277 -5.4865394 2.0448399 10.359676 5.7378345 -1.515177 6.4563723 0.122261554 -11.241413 2.158659 -2.1339693 -5.607154 -1.7666392 -6.3840632 -0.28709602 -1.8101592 1.3647833 11.15363 -1.9600508 -2.1791937 -1.0783504 -1.2111343 4.0497136 2.8895035 2.614157 3.4538522 2.9445164 1.7747808 -0.24363057 -3.556328 -0.3480692 1.8054947 1.7161291 -7.141098 -0.75383544 -3.6226804 7.316065 -4.6520953 1.2341853 5.653885 6.7912626 -1.1501367 4.995215 5.107169 -0.7757821 2.2674005 -6.6180763 -4.5571027 -4.338519 -2.0829756 0.56473565 -1.7852086 -2.3580842 4.8906646 -2.0500429 -0.07603133 1.6614653 2.3893392 0.003477009 3.7881777 3.1996024 1.3526591 -3.3615465 0.4334954 -0.14357564 -3.6504626 -7.140124 8.864249 7.471707 4.571607 0.5810721 -3.4522731 -0.13156685 0.4155711 -0.15786648 -2.4680638 -0.016381651 -5.959109 8.370808 -2.5573187 -1.0451554 -5.409986 1.2762257 0.7013249 0.1551796 2.744348 1.4572711 1.1351479 -4.2965775 -1.5890026 0.59182143 -8.325409 -8.594091 -2.813338 4.5960727 3.1970062 -1.0099422 -3.6416543 2.8600113 -1.6634227 -2.9945152 -2.7752502 -4.8439565 -2.5898893 6.1418357 -6.345497 1.0688109 -0.9521388 3.1014585 8.551002 4.2676687 0.654755 -1.8371372 -1.2565682 8.437005 -9.573783 6.080811 4.778513 -3.249351 4.163129 3.9671252 0.98016244 -10.069723 1.838679 11.632017 4.6989446 -1.8755763 -1.8941083 5.3482275 9.728243 -4.7856693 -1.6271148 -1.6673069 6.6929235 8.977615 -9.72389 -1.9784937 0.17356482 -9.163224 2.1722727 6.3140254 -4.135505 -16.559626 4.5631695 -1.064643 -0.31373307 5.91014 2.389459 1.5720329 -9.386283 -5.337909 2.1072674 -1.7334986 -5.4020534 4.8164697 -1.9088717 9.856418 6.143116 -4.139114 -5.4909935 -1.4387414 3.224454 5.903652 -0.4227097 -0.33735266 -2.9877157 4.7347717 3.033753 -4.50393 2.8310013 4.9916906 -1.3606443 -10.110779 -3.9437613 4.4145627 -1.4499465 -6.3500547 2.0959647 -0.37632796 0.871977 3.3818662 1.3521068 2.0946388 -0.8235457 -5.486925 -0.2751727 6.4984565 -2.4323907 -0.75133204 0.9776252 2.648843 -9.123646 3.1600556 4.998523 -0.062066425 0.299421 0.25696522 -4.340767 5.4547744 1.5005765 -2.0956633 6.722908 0.4495025 -3.831572 4.111298 1.13884 0.97585547 1.8111887 0.32763118 -3.0240536 3.1577952 -6.2391977 -5.2472672 0.32300898 -7.3267603 -0.8786915 4.4925127 -1.9859037 1.6607362 -3.1731029 4.7782993 6.988506 3.7225199 -2.1612747 -2.391487 -0.6881731 -3.3505766 -1.2085694 -0.48578623 -5.627676 -0.5058314 -5.2184243 -5.970458 -1.1279747 0.03186795 -0.97949386 2.2029035 0.06879686 -2.6372232 1.6939356 2.2048113 7.5591655 2.1144092 0.6789406 -2.864888 -1.1210281 4.495515 -7.0219846 0.03413853 -4.348867 -2.3288968 -6.4181175 -6.342924 2.558379 -8.158917 1.8798287 0.5809661 2.4013026 2.006392 4.6559114 2.703356 -3.3609786 2.027589 10.659353 7.0657005 -1.7494923 3.7990725 6.171227 1.8374772 -0.71531534 -13.22507 -3.6450562 -7.169439 6.0180793 5.724843 -6.140876 2.0633872 -0.56905794 10.021679 2.2817402 1.8343512 1.4159265 8.127904 -0.077955656 0.8980694 -6.354885 3.437551 -1.9718758 1.7734566 4.8863945	Glabranin is a dihydroxyflavanone that is pinocembrin substituted by a prenyl group at position 8. It has a role as a plant metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one. It derives from a pinocembrin.
45270510	1.6049253 4.538206 -2.2709858 -1.0599998 -3.160972 -3.9472735 -3.7062826 -0.14213386 2.6636984 5.4540367 3.923778 -4.317805 -2.0348675 10.388472 2.8890247 0.9241314 7.659202 -1.8544366 -9.069371 5.0134444 -3.1844182 -8.594118 -5.046647 -1.2049173 -3.944599 1.9723291 0.19685063 9.060679 0.4168959 -4.263844 1.1561104 -0.82361454 0.3405855 5.0062933 7.4881616 1.46458 -1.401171 3.5750732 -3.38224 -0.61894685 -3.8809867 2.24577 6.5618577 -1.8504229 -0.9603946 -2.1071966 1.8250895 -0.4102795 -0.2055286 5.9698563 4.060181 -3.9598227 4.771898 -0.19493519 2.982359 3.2228503 -0.75738364 2.774455 -1.6596249 -0.045784563 3.5222292 -3.5592523 -2.6927595 4.9308734 -2.3059084 -2.2732947 2.0063558 5.18079 -0.24170294 -4.1133623 -1.5300361 2.4111214 -4.665586 -0.9732093 3.2059398 -3.467654 -2.9992194 6.40853 3.3797073 3.0014296 -1.7117684 -1.9451627 0.31642285 3.579695 1.6797068 -3.0435216 3.3628225 -2.9408023 7.804174 -4.368516 1.5883728 -0.04150012 0.22354382 0.31634215 -2.1451015 3.0713 0.91326827 2.4885817 -3.3658087 -2.7280772 1.6761098 -6.823215 -6.7001863 -0.56264776 5.4145403 2.2714093 -2.9014173 -3.5657692 -1.7852505 4.1898236 -5.7441626 1.673724 1.8911 -2.05685 6.1423397 -4.449466 -0.5059304 -0.1729906 3.998443 4.522986 3.093059 1.5013096 -3.2362208 -2.1156178 5.3504295 -8.512335 6.8274555 3.0382524 -3.7025623 6.395236 2.959641 2.2621708 -6.7205663 1.8364047 7.8002 3.6707776 4.2717905 2.2317472 6.615774 7.941266 -3.928753 0.23568465 -1.3132944 2.7876356 4.0236244 -4.4029865 -4.4561853 4.5465293 -5.130579 0.55706024 -0.12438415 -1.6667812 -7.7010474 1.268137 1.1562635 -1.1046088 6.031051 3.1092322 4.8754907 -3.9527054 -4.80334 2.077462 -4.306116 -2.1162183 -3.3843782 -1.1624316 7.2237315 2.5576506 -5.2496243 -1.8050303 0.6875824 4.0838776 2.3944063 0.13221648 -1.5998139 -2.503406 1.318459 6.05879 -0.14168958 2.3580391 -1.308081 2.9459577 -6.137371 -1.096769 2.0027716 -1.8574497 -2.9082022 0.8569453 1.6836356 1.5384411 4.579379 3.9985907 2.7647297 -1.6260979 0.919328 1.6984239 3.384798 -0.6749528 1.3587681 1.8899331 1.6896758 -1.7688346 2.9852705 5.193702 1.9009426 3.1696646 1.6766732 -1.8490394 1.7594697 3.8287206 0.92150056 1.5057595 -1.6686891 -3.8594193 0.7445044 1.5031543 -0.21898818 -1.3793496 -0.33190066 -1.4397309 2.0365922 -3.9543924 -2.83984 2.176693 -1.6682848 -4.8690867 -1.119365 0.10521739 0.30234817 0.43726408 1.0132371 1.6089106 3.4823213 -2.6606638 0.41654104 1.0878649 3.313271 -0.05775261 -2.210308 -5.5526986 -3.5762808 -0.9598923 -3.2187266 1.2509639 -1.859854 -1.4154749 0.5693106 2.8946855 -1.4219836 -3.2791662 2.3547535 1.9302269 -2.745775 2.1108649 1.0420561 3.3044486 4.438334 -3.1902103 -0.6941229 0.30100203 -4.715235 -0.44680113 -3.5295553 0.05446897 -3.9762616 -2.825867 2.454563 -1.4224193 2.1884446 -0.26631522 0.02610594 -0.047086917 -2.2344291 4.279939 4.7044873 -0.20630139 -0.3081797 0.22662842 0.79060125 -2.559183 -6.25218 -2.29639 -0.10057583 1.8555611 2.2129264 -5.002825 -5.6019087 -0.150422 5.988083 3.023768 0.31775987 -2.1504102 9.114898 0.24611902 -1.1968272 -7.868442 3.1035352 -1.8873826 0.55420375 4.068628	Sch 725432 is a sesquiterpenoid based on the caryophyllene ring system. Isolated from the fungal fermentation broth of Chrysosporium pilosum, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a sesquiterpenoid, a carbobicyclic compound, a primary alcohol, a secondary alcohol, an enone and a secondary alpha-hydroxy ketone.
102378704	4.4732485 21.470024 3.1745882 -5.608613 5.9107404 -26.942013 -1.4658592 15.139448 6.5148816 12.558421 13.605328 -14.354548 -1.5070589 8.752967 5.681985 -7.2113175 7.8583117 -1.7840805 -34.90821 16.235752 -20.324112 -19.762417 -19.108536 -15.982104 -16.785799 5.88683 5.1451325 17.059309 -6.9891706 -14.251983 -0.24101312 -0.33589143 4.0507445 16.403637 18.705137 8.440441 4.102096 18.169004 0.55605066 4.238927 -13.399177 3.0763772 -5.3183255 -7.6376166 -19.57216 0.14647913 7.618013 0.6848698 -2.9617746 11.174087 20.320051 0.2888974 11.411742 11.189463 18.932232 -3.6136084 2.7186618 0.5764595 -7.985686 -13.452871 4.7887163 -12.332488 12.924044 16.301771 -7.6044993 -0.14955872 7.538438 2.5103524 4.8742456 4.8494744 1.6847003 9.582548 -21.418715 8.8383255 -1.172883 2.132611 -18.875565 8.799388 5.548079 7.4895115 -9.2883005 -10.576222 -1.2454566 8.970603 2.7982202 -4.7570615 11.510198 7.4304633 16.186287 -9.189132 -4.862851 -3.3518949 6.357241 5.5017686 -6.077102 0.57410216 14.312479 -3.306956 3.7557864 1.9211099 10.635092 8.402694 -12.621702 -3.9328933 0.17896846 -4.0215616 -0.7533865 1.1756512 6.416562 20.97863 -17.849653 -5.988243 -11.717822 -1.9980452 13.6649065 -3.6156945 -2.5310748 2.9939666 12.815393 13.466091 15.695036 -0.9648226 -26.167706 -1.413812 10.699484 -19.924145 29.478163 16.030436 -5.368847 19.594322 13.046891 2.994348 -18.947306 19.85268 28.149519 0.4802912 6.3108706 -0.15872034 28.97555 16.227116 -1.5375687 -5.6908665 4.2388716 17.482756 28.921259 -23.51119 -7.020165 25.56976 -23.248568 4.596731 16.462334 -0.15342352 -24.687159 4.342653 -6.5909953 6.4690375 22.125566 20.759266 23.70182 -12.118754 -14.93884 1.1054606 -21.811295 -9.710868 7.4416723 -12.284981 33.00543 10.958747 -15.796867 -2.908204 5.966076 12.586627 14.043212 -6.6126394 1.2996837 -6.143243 26.16471 10.974764 -2.7219415 -4.78823 2.2416248 -4.4408636 -8.852939 -1.0909882 16.073202 2.049908 -2.7346056 -4.6270227 3.7208354 -1.6870025 17.657978 11.980972 4.9374924 -5.967518 -4.9944406 8.159623 3.6083882 -3.420377 -3.152166 -3.3080063 -8.7633505 -10.117315 12.533356 16.166983 2.7725465 3.814166 2.89716 -3.2602732 13.28898 14.248057 6.6556478 4.660127 -0.18944147 4.813687 2.0890825 12.656489 -7.3437147 7.9981985 13.490926 -1.597951 -3.9578698 -7.9300737 -8.136865 9.477855 -16.56866 -10.410477 -6.7454805 3.8606474 1.1242018 -1.3925341 0.38606375 13.469198 -7.535633 -4.8543644 -0.4848699 1.5918663 17.036163 -3.6635711 -4.643457 -6.0457354 5.949124 0.95786345 -1.811791 -4.8174458 13.1109085 -3.636481 0.1791228 -9.356173 -4.6443286 -2.198605 15.471864 9.136495 4.3568053 1.9560535 -3.6424823 8.18928 5.0398984 -21.019638 -4.3561444 -1.3673625 -3.3814473 -10.628108 -4.232115 -2.786097 5.421565 -3.5713933 10.0629835 3.2665067 9.230705 -7.8043942 0.61688703 6.78806 12.379032 -1.6140122 23.845669 5.7876077 -4.3908424 -14.141219 -1.3109484 2.1349895 0.8670871 -5.98927 -6.8928213 1.6946237 13.2331705 -11.075414 -0.007589869 -6.21015 9.5445795 -6.0679555 15.175692 -6.2440085 15.971964 -7.5811625 1.3496153 -18.671171 -3.1828823 7.6471744 8.392796 7.3724256	3-carboxy-3-hydroxypropanoyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of 3-carboxy-3-hydroxypropanoic acid. It is an omega-carboxyacyl-CoA and a 3-hydroxyacyl-CoA. It derives from a malic acid. It is a conjugate acid of a 3-carboxy-3-hydroxypropanoyl-CoA(5-).
46209922	-2.2552829 10.1364565 -5.310494 1.7291971 -2.535547 -9.91157 -9.221832 0.6708504 3.206762 8.623667 -0.5507617 -3.6043873 -0.42952946 19.009983 5.8247585 2.1623347 12.138692 0.23624405 -17.771944 9.334881 -8.308008 -14.351832 -7.060686 -4.2902412 -5.8966165 2.2481103 -0.8660898 13.328005 -0.3935105 -6.5734367 -1.4653372 -3.8861887 3.3420677 7.7023525 11.594203 1.2342085 0.11029101 6.134738 -7.6092653 -0.49203822 -4.59855 4.263451 10.397186 -5.470537 -2.9671159 -9.611656 5.400246 0.73584133 -1.3088667 10.206584 11.090325 -5.338115 10.800998 1.140748 3.4366596 1.7520493 -5.045866 0.53613734 -5.1255527 0.5387142 4.0714703 -2.447768 -4.157307 9.90385 -3.6529408 -0.37434423 0.14140683 10.119842 0.6426475 -5.2404118 -3.4345493 8.574112 -8.419771 -3.5851898 3.8907673 -5.999877 -7.7091618 12.800202 8.490552 11.507814 -0.16612741 -3.0418024 5.0271206 6.907239 -1.1331488 -4.2948737 10.33038 -6.8318563 14.025676 -5.9601445 -0.06648201 -0.9544191 -1.2952154 2.641133 -4.713069 4.957176 0.6676685 4.472714 -8.931078 -5.37963 0.044248015 -9.422543 -14.339973 -1.7886704 15.920748 1.7822732 2.2020564 -9.226086 -2.4861119 6.198041 -6.3207927 -4.5503955 -1.8405292 -3.0823066 14.653305 -10.6128435 5.658501 -1.3104166 8.824321 9.680165 4.8106556 -0.8963267 -11.8758545 -4.6714144 14.976684 -17.034216 14.735254 4.40411 -3.3369174 12.415805 10.665468 2.3552718 -15.482275 6.7262454 21.135303 6.798352 3.7815218 -3.0499163 8.938364 17.71297 -5.809363 -1.5573179 -1.336957 7.143179 13.65625 -5.153133 -5.3227863 6.7754736 -14.938414 3.0428734 6.256384 -2.5780106 -23.626005 4.149071 0.9048811 -3.6756637 15.418384 3.3018768 7.4314165 -13.099047 -6.5388 4.3338065 -9.400611 -5.089981 -0.4022523 -4.7207637 15.814055 5.730623 -10.693153 -7.142929 -1.7940934 6.1629467 7.405898 -1.8349446 1.070664 -8.093131 2.4751606 8.182474 -2.076855 5.0272393 4.1043262 2.3840694 -8.733189 -4.1319656 8.221033 -9.209414 -10.018357 4.7330527 2.808746 -0.09318261 13.831473 4.483516 1.5927844 -2.131293 -3.478939 2.4356885 8.985119 -1.0755799 -0.40322772 3.0909333 3.8238068 -14.325941 8.173222 9.985898 1.9717276 4.0625854 4.1289005 -5.881569 7.256802 7.8785872 2.906957 9.0633745 0.0044573694 -5.647602 4.9639616 3.6493168 -3.5865805 1.3610593 -1.6814997 -7.468286 4.596005 -13.304552 -4.4789615 0.9408165 -9.959692 -9.82581 -1.5732152 -2.9328654 3.1192365 -3.4553518 2.6950817 6.066888 8.99046 -2.730165 -3.1167111 -0.1456567 5.9027867 -0.28481245 -0.56962824 -6.85918 -3.385827 -6.9580398 -8.131037 1.3889449 -0.8314127 -5.7292247 2.3612113 1.4663607 -3.8400278 -4.6165104 6.7338486 7.48859 -4.5432034 4.854962 -0.9072355 6.941896 9.572045 -12.514226 0.34529766 -0.61333436 -9.953411 -0.8607998 -12.124546 -0.82478434 -13.33932 -4.3463798 3.1356325 -1.1111945 3.448754 3.2599528 2.2999825 -2.2206442 -4.2976165 10.993453 10.731767 -5.228593 4.5282593 4.517091 0.2609145 -5.410567 -13.35165 -10.372208 -6.4567704 7.8294826 5.580258 -13.234752 -7.042394 -0.6450663 11.27102 3.218748 -2.3325694 -4.1390867 19.533636 0.07932228 -1.5275295 -13.27537 7.127293 -5.3258786 0.13076153 8.998294	Cytoglobosin G is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
17109	1.7821962 5.414898 -4.616799 -2.6964533 0.07706967 -1.4388874 -4.1796746 2.6361766 -2.0703092 2.4397595 4.0956817 -5.818907 2.2279088 8.654094 1.9173459 -2.752183 0.6736801 1.2257583 -6.4375014 2.5274005 -2.0075715 -1.8094357 0.46889028 -3.0514069 -2.3321033 -0.4899942 -1.3789153 3.0606039 -1.5059534 -3.3155682 0.1573363 1.7854068 2.5666504 5.6658077 1.5983073 2.9460013 -0.048854277 0.17880571 0.9027655 -1.5508748 0.43770677 2.670131 0.89315283 -1.4825735 -1.4993626 -0.0019537061 7.0394573 -4.0503654 0.429322 0.21926498 3.1757705 -0.5131534 2.0950487 3.07789 -1.4704479 0.4688427 -1.5688957 -4.08113 -3.052817 -1.0890912 -0.9914597 -0.49067408 0.072342515 2.41377 -3.2098112 -0.20827553 -0.95965517 2.4533772 -1.8125882 0.88301075 0.8448514 1.4174466 -2.6121514 -2.3159504 -2.251563 -0.8031187 -4.8540297 4.582424 5.983068 4.482789 1.3228266 -3.9254615 2.458331 1.1967156 -2.1258485 2.0114048 0.18635969 0.73408186 5.523711 -3.6235974 -4.7252083 -5.071701 -1.2022165 0.9132372 0.23235181 2.5560706 1.9389285 -1.0509441 -2.096689 1.5995314 -1.45529 -6.8804126 -3.7957456 -0.9654329 2.8527799 -0.28775525 0.121565044 -2.8327708 -0.01693663 2.542059 -3.0595791 -1.1593717 -4.5213175 -3.7580006 3.8576245 -2.1421213 3.3531694 0.5663116 0.28942204 4.8472266 3.0997872 -2.994906 -4.746356 -1.8893781 5.889196 -4.173958 7.627894 2.681348 -0.15113518 2.244672 2.7444148 0.100907564 -6.909521 0.4350411 6.2952447 0.6731552 0.4777825 -2.3767192 0.9240061 4.5948987 -2.80656 -0.54685867 -1.8219354 3.2728894 5.94379 -2.0583305 -2.6591165 3.4575534 -5.58219 0.51977503 5.043925 -1.5239538 -7.6700373 0.81195354 -2.1249099 -2.3899457 2.268481 1.4197943 -0.38655472 -7.545746 1.8758652 -0.36021942 -6.5583134 -0.8224094 3.033468 -4.158449 6.0880847 3.370976 0.45114994 -1.3050416 -0.26877505 -1.9660702 5.716215 -0.33396727 2.6775935 -2.0702243 2.6719618 -0.063554965 -0.7757035 2.6317859 3.6240833 -0.32044113 -1.7654451 -2.5966053 3.1464195 -0.9169986 -4.001895 3.3769603 -1.4235041 -1.5215985 8.61398 -0.88721883 -0.5235099 -1.8926826 -2.2839618 -3.076791 -0.58826137 -2.1767297 -1.6482257 -2.1361227 3.1432235 -5.446973 0.9090478 1.7001749 -0.2855738 2.6535945 -0.58009887 -2.931214 5.8662972 1.9944279 -0.5839222 6.4347672 4.057894 6.3309865 4.285962 4.1671004 -0.45104176 4.0856357 -2.5219498 -1.4520415 2.4398217 -9.6162 -4.0739374 -3.2379737 -6.2916117 -1.0556077 6.603213 -5.6262918 1.3241093 -4.134055 1.5843134 6.8502755 2.02908 -4.0893497 -1.0662589 1.4531825 -1.9738249 1.0916749 3.348952 -0.12940188 1.8215126 -6.768064 -2.8658633 0.10228261 -1.3292935 -0.29693198 3.9494398 1.9612559 -1.9363611 1.81497 1.050274 3.7980332 3.7752564 -0.24329236 -3.1834588 0.9496707 2.4630709 -1.6955519 1.3917326 -7.141427 -0.57159483 -1.8029941 -6.3039947 5.242477 -4.2408633 0.7229521 -2.5949078 0.8053236 0.39273313 4.889528 1.0046781 0.9491544 1.4921073 4.725892 6.778551 -4.963044 4.6729126 3.3754268 0.12028854 -1.5576655 -2.6314528 -4.9255075 -1.9466212 5.4719887 1.300081 -1.2894995 2.8997388 0.46163815 0.88942236 -1.7702826 0.48193902 -0.22104602 3.7351835 -2.2275066 0.5365579 -3.9998453 0.075968735 3.2547045 -1.5031523 -0.23814376	Quinomethionate is a dithioloquinoxaline that results from the formal condensation of 6-methylquinoxaline-2,3-dithiol with phosgene. It has been used as a fungicide and acaricide for the control of mites and powdery mildew on citrus, vegetables, and walnuts, but is not approved for use in the EU. It has a role as an agrochemical. It is a quinoxaline acaricide, a quinoxaline antifungal agent and a dithioloquinoxaline.
71668305	6.141571 12.731695 4.266754 -12.400287 2.1208282 -11.157491 -6.035669 10.838634 -8.936274 8.802807 13.822211 -12.965449 4.628448 -3.7179003 -2.0982683 -7.6874514 1.9800206 12.4355955 -19.88459 1.0619661 -8.585481 -5.948943 -0.60420823 -21.77073 -7.6366487 12.0607 0.67787373 18.452898 -11.411462 -11.030643 1.1412494 -8.457688 -2.9775927 10.693839 17.12506 11.190985 -6.7145944 24.532097 -3.1954226 10.884563 -3.891929 -14.476788 -3.1430457 -7.397053 -19.981308 1.5564744 -2.6819196 6.0351486 -2.943034 10.351392 15.59174 7.3930607 12.122627 10.833909 9.906424 -14.019501 0.96817726 -2.2813773 -1.2864004 -7.8176184 -2.2237194 -19.861374 2.204528 25.402653 9.38268 2.498582 0.25240144 -3.3029468 10.962232 -4.843276 0.91452914 -1.008261 -11.770877 10.9983 -3.6806147 2.6541247 -5.871628 13.564553 4.6234927 4.179145 -11.257233 -2.4120696 0.8558741 13.295937 2.6160417 -0.30527717 7.259698 6.266626 23.619978 -13.867289 4.3349633 9.9348135 13.336687 -3.1275887 -1.2326547 -2.236759 6.53379 -1.4741588 11.77954 11.498882 11.285107 8.563829 -11.100401 -2.3733048 -17.501446 8.144722 3.3907251 0.15955253 8.005963 17.787964 -9.291726 7.155141 -17.261711 -3.5712626 1.9410492 0.98442477 -6.6620517 7.215564 12.235728 16.744219 23.329227 5.370877 -10.744613 -0.58442676 10.11083 -30.682104 16.325258 23.273201 0.34214818 16.194813 21.498617 -12.068454 -9.143041 9.552727 17.045744 -5.547379 9.243352 5.337159 25.947592 3.773952 -11.283531 1.7125064 0.13681418 8.985293 21.411196 -30.472143 -8.582085 21.94721 -18.159678 2.485988 5.857995 0.14054267 -16.715828 4.6517916 -8.679392 7.736712 11.464564 21.221453 30.267336 -4.3508534 -21.615543 5.799968 -11.770714 -13.316395 14.584295 0.25150624 12.917552 17.834808 -11.487923 13.206798 9.621656 17.021616 -1.3783019 2.6354885 -5.070903 -1.2520524 27.157808 9.004879 -19.334503 -20.252499 1.7336524 2.8834884 -9.196434 2.3238046 14.252194 8.675794 -3.1050644 0.44857833 9.402633 14.462196 3.8492272 25.930996 -1.9842463 -2.857677 0.20246935 4.218716 6.2868395 11.807807 7.3243036 3.6209688 -13.435341 -1.3005441 8.450764 6.6961823 5.027334 -11.365749 1.681031 -0.15269859 2.4918544 3.4650621 -8.467232 -0.22474061 9.521163 -17.670267 1.3553846 -2.7024226 -9.942608 -3.8912985 20.01326 -6.161769 -8.219346 12.661201 -11.0789175 10.750659 -33.66946 4.1759977 -11.240451 1.2951838 -11.652841 11.604546 3.8728511 5.530466 -9.326505 -9.710741 2.0255332 1.1181515 23.356682 -2.420777 -10.458277 -2.3053699 -2.4706655 -3.7256272 5.8088427 -5.477678 6.161775 6.146057 1.8362682 -4.059533 -6.155924 16.420809 12.466209 -1.9438318 -2.4427025 2.237995 4.4607697 -5.4545555 12.753557 -15.321687 -12.589666 -7.15431 4.1585665 -11.076831 -1.9273586 -8.070791 11.702937 -0.56924695 3.169348 -10.952391 13.890823 -7.826475 -9.558615 -5.636697 3.9547985 2.276705 3.1643836 24.853857 -7.595207 -10.123961 13.82611 -7.4758935 -8.478986 -0.20114607 -8.05028 -3.597132 16.036371 7.951393 4.2994328 -6.5973115 12.48185 10.646898 14.972173 2.9204316 11.77933 -2.0329516 8.399129 -11.043778 8.135163 1.0473733 7.126697 10.073556	1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (6Z)-octadecenoyl respectively. It derives from an oleic acid and a petroselinic acid. It is a conjugate acid of a 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate(2-).
71581228	2.7311788 7.7599306 3.3925319 -16.053389 2.568885 -11.445253 -4.857031 11.012128 -10.52013 5.130928 9.868271 -18.918873 -0.2150282 -5.4974046 -4.2413936 -7.109878 -5.4670973 7.559199 -17.932913 -0.48269016 -13.745809 -8.795585 -1.3508241 -25.39908 -4.550522 15.509045 2.472885 14.994151 -10.748629 -11.267996 3.8163679 -10.626028 -2.7995398 12.01037 13.3629465 11.908282 -11.348931 25.65635 -7.012437 14.380763 -5.0399737 -18.111774 -1.8281738 -4.1891174 -19.501524 -1.2817243 -5.320916 8.094055 -1.4609089 15.3245325 13.353625 7.0947843 10.874096 10.217151 9.828271 -13.009351 5.646935 -0.63342375 0.6910198 -6.7091084 -4.2652917 -21.917736 6.278992 24.131231 10.190824 1.2283 0.58719426 -1.2183406 2.9700792 -3.3361988 -1.6419184 -1.0298901 -9.66018 10.591313 -5.9600215 0.060438767 -2.5637145 10.260291 2.371958 4.2277226 -14.683191 -3.8034215 0.47352982 13.555347 5.7671547 -3.3331516 8.610369 6.6687336 24.734621 -9.550529 3.7678027 10.294271 8.778566 -1.9842188 3.0448434 0.9559684 1.0012306 1.8036325 7.086259 15.639529 10.582289 9.496148 -9.829159 -2.4916823 -14.007016 7.2875085 0.27125078 6.843898 5.9293103 16.449385 -9.896308 8.190452 -15.406418 -3.0574756 3.7270963 -4.2821608 -3.222406 8.553737 11.053634 19.468435 20.361956 9.83611 -15.6621895 0.24210192 6.1265783 -25.50337 13.840298 22.079908 1.5040846 9.707122 22.839909 -11.318868 -8.448564 8.823364 12.579079 -6.7281413 6.869296 5.179583 27.449635 -3.5259829 -14.271235 1.4311044 1.8870776 10.936854 21.542973 -29.305887 -9.594161 19.774172 -15.512303 2.3870788 6.035129 -1.3416705 -14.11782 7.616655 -9.170118 5.496083 11.18805 19.426182 27.019526 -1.4736371 -17.554214 3.196697 -11.371377 -15.439518 13.39686 3.26969 12.989876 15.387409 -7.85252 13.578711 5.8052497 18.08107 -2.6681554 0.35131168 -6.4134564 -2.9302313 26.557638 13.502438 -26.592165 -28.948137 2.3909147 1.9941455 -9.433601 4.975159 14.224296 9.001069 -2.8652503 1.9545839 11.377599 19.546295 5.888078 23.714676 -6.809175 -2.7534766 -0.7685642 2.4044394 1.0908116 14.148249 9.910069 2.1438034 -11.777575 -0.9847117 7.3584175 7.734975 4.0648537 -15.503422 1.3043795 1.1811415 0.93751717 0.9182358 -4.8235526 -3.2933772 7.9808903 -15.448085 -1.3396535 0.5041903 -14.774858 -1.6866839 16.056711 -7.58017 -6.590928 9.830017 -8.547891 8.698964 -33.92633 3.568755 -9.505353 2.1289403 -14.823114 16.846474 -0.7632323 3.717073 -12.657256 -7.814612 3.6529984 -1.2906129 19.611332 2.2173836 -8.403803 2.503008 -2.520274 -5.8835588 7.3432374 -5.284073 9.70473 7.655284 3.3726425 -6.230623 -8.40322 13.750601 12.176118 -1.0045465 -1.7949967 6.464679 1.8776224 -7.0561657 11.091412 -13.527473 -12.722795 -5.5340905 3.4722216 -10.957489 -1.1726769 -6.6195116 10.548664 0.65759456 2.0495598 -11.184906 15.606261 -7.3083863 -8.728179 -8.770403 -0.475471 3.9546697 4.7617216 20.56316 -7.5676403 -7.798018 12.758201 -7.8316727 -10.893795 -1.2749413 -4.796287 -3.1144261 19.342236 6.803088 0.5910274 0.9638113 13.762354 10.833911 16.712296 4.495951 13.280285 -3.8364954 4.1775446 -17.13669 8.671627 -0.56102407 8.860703 10.334826	N-pentacosanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
70698992	6.1701393 12.763192 3.7454145 -12.392923 4.9309106 -11.233118 -6.262609 10.928286 -9.71242 8.036107 12.93661 -13.22041 2.872397 -3.2301514 -1.8034472 -6.8169117 0.5487301 10.224463 -20.74641 1.6747562 -10.465401 -8.342334 -2.5128548 -22.134884 -7.685835 13.323115 1.7019019 17.006779 -11.052015 -11.166388 2.2744136 -8.231542 -2.0965996 11.69486 16.474457 11.04938 -7.0650125 23.649078 -4.850935 10.403195 -3.0150912 -15.376854 -2.8580267 -4.9677334 -19.398363 1.4073094 -2.9000816 5.890163 -1.9769107 10.617503 13.7451935 6.687333 11.803976 10.12793 9.199771 -13.631439 2.5709414 -1.0456012 -0.60619414 -9.927714 -2.4385388 -18.381395 5.9262643 23.33052 8.818135 1.575575 1.0113289 -3.2867491 7.2734613 -4.3167653 1.2455819 -1.0082914 -11.6056 9.757439 -4.2207665 3.536356 -5.6854415 12.100709 3.9402432 4.4079576 -12.889439 -2.711691 1.5000346 13.89322 2.3886056 -1.6890013 6.427526 5.482643 23.669476 -11.534696 3.2941396 9.913397 10.94678 -2.934615 -1.5488502 -0.9325024 3.9340904 -1.1089095 10.112639 13.401842 11.2632265 9.95381 -9.782494 -2.0736146 -13.628805 7.1190934 2.945978 2.2248561 7.7689977 17.693853 -11.707757 6.33132 -17.087494 -3.513651 4.0345984 -1.5939622 -6.7050886 7.4488115 11.633622 17.607136 22.339338 6.5687504 -12.814188 1.0534021 9.995825 -29.300035 16.889305 22.000189 -0.6088912 15.078301 21.430098 -11.301712 -8.384974 9.907663 15.475024 -6.730431 8.086678 3.9605029 25.86606 2.158393 -9.516288 1.5312134 2.269333 10.554852 21.008524 -28.494097 -8.901856 23.16725 -19.039059 2.006432 6.535148 -0.009170145 -14.614149 5.6433854 -9.77289 7.1753693 11.15757 20.787977 27.731905 -3.9194598 -19.44024 4.910419 -12.715802 -12.931363 15.465714 0.639272 12.856711 16.01379 -9.834828 11.936451 7.630713 17.939325 -0.76581526 0.044565424 -5.1705737 -2.3298223 27.675547 10.3892975 -19.880161 -22.63039 1.208529 3.2809625 -9.226322 1.6028751 15.183599 9.464845 -1.8952163 -1.4448056 9.817143 14.7048435 5.980354 23.9249 -3.6394656 -3.6878676 -0.3830365 5.214635 3.4216137 10.750129 7.964476 2.2014866 -11.713075 -2.5096858 7.888613 6.649265 5.2160754 -11.050267 0.18223126 -0.7665296 2.2637677 1.7306684 -6.731135 -0.9441626 8.720913 -16.156664 0.25034738 -0.11412306 -10.065685 -3.2216003 16.342125 -6.1051745 -6.9354525 10.699059 -8.688752 9.09347 -31.885792 2.4999216 -11.979704 -0.22026438 -10.476277 12.939338 0.7743114 4.5776377 -9.645266 -7.7010236 2.150301 -0.034900546 20.725418 -0.9671992 -9.510385 -1.3828045 -1.1499037 -4.431304 6.669413 -5.7671847 8.687492 6.3024864 1.6884338 -5.383178 -6.334574 15.941219 12.04437 -0.5859293 0.082145646 4.7796416 3.5096977 -6.273471 11.976591 -15.031046 -12.320793 -7.527458 5.0008616 -10.219525 -3.3424191 -8.371409 12.565805 -0.6479798 5.29729 -8.963814 14.379311 -7.2653255 -9.161153 -4.8385324 3.0136425 0.1769209 4.3470297 22.532618 -6.783238 -8.863891 12.708922 -5.8697133 -7.165514 -1.2583526 -6.874654 -2.436231 17.720966 5.7482867 2.797734 -2.784662 12.56567 9.68683 14.720558 2.4388726 11.551428 -3.146583 7.402015 -11.250909 5.8372226 2.291018 6.5305758 8.815071	N-[(13Z)-docosenoyl]-tetradecasphing-4-enine-1-phosphoethanolamine is a N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is (13Z)-docosenoyl. It is a ceramide phosphoethanolamine (36:2) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from an erucic acid.
439191	1.8130484 8.557896 -0.0625362 -0.32576478 0.59778595 -8.457774 1.6446161 4.2836 2.203082 2.6762989 4.351946 -3.4959939 -0.46626106 1.9884762 -0.28204972 -0.660187 1.8659375 0.44963843 -9.407457 6.1858377 -4.8410087 -6.15494 -5.806689 -2.2724235 -5.711279 0.69184387 0.50638115 3.6299894 -2.0016282 -2.3557014 -0.827688 0.1516995 0.7115757 3.0865538 5.3639174 2.4332805 0.734965 4.3917694 -0.617424 -0.41918427 -3.25314 2.375774 -2.6611173 -3.2097688 -5.947539 0.9192307 2.2100625 -0.20568618 -1.266745 0.9692964 5.981031 0.028090652 2.2563858 2.700026 5.870128 -1.468001 -0.49825522 0.0084465 -3.4402225 -3.671299 0.4064762 -4.104989 4.743399 7.1088014 -1.5022049 2.2667491 1.0041169 -0.45312452 3.3328066 1.656969 0.28785664 3.8969054 -6.6511707 2.7669215 0.27220726 0.5233019 -5.8253193 3.062558 0.41826016 2.7700436 -1.3577675 -2.5986042 -1.0776478 0.1256859 -1.3128791 -1.6799114 5.143586 2.6165814 5.6947017 -1.6850224 -1.4786618 -0.8940308 1.6892607 0.15267332 -2.3173113 1.3744582 6.1338263 -2.1504512 2.2169373 0.0982009 5.2747726 3.1944685 -4.9742427 -3.0218964 -1.7112619 -2.6990786 -0.4003294 -0.16670309 2.3438575 4.7582135 -3.6938522 -2.930262 -2.0252962 1.3915234 3.5844164 -0.46463138 -1.3601989 -0.5658583 2.392994 1.8068097 4.1664877 1.4822435 -9.943326 0.08177835 1.7329894 -4.0782123 7.062635 5.871546 -0.7655076 4.330815 3.6987793 2.529749 -5.5188894 5.1195345 8.3330145 -0.4219563 4.557726 -0.22047904 8.05147 2.9552603 -0.20590404 0.19611233 -1.2844248 3.5039163 8.017687 -7.3066 -1.13314 7.167808 -4.7211685 2.4992425 4.953927 1.2409108 -7.956828 -0.12647623 -0.6910912 3.772803 6.999266 6.6069427 7.0547214 -2.6483564 -4.5894446 1.3079338 -6.199597 -1.6684842 1.5986702 -3.3988123 9.730874 1.228932 -4.969834 -0.002575308 3.0754664 6.051112 3.98588 -1.2573409 -1.8783967 -1.5556246 8.910028 3.6798875 1.1114619 -1.9450741 -0.9935654 -0.80965734 -3.9716225 0.14244023 4.3303485 1.0255182 1.4471502 -1.1453564 1.5200508 -0.12349796 3.636215 6.155037 3.0953212 -2.959951 -1.0138195 2.6023223 3.7659287 0.30682835 -3.9624321 -1.3353996 -5.2586594 -1.928729 5.558369 3.752138 2.855825 1.4682274 -0.09439999 1.8164914 3.8670502 5.8335557 2.2700489 -0.7127472 -1.0124764 -0.5566754 -0.41836965 1.6996077 -2.9797158 2.6852612 7.3993025 -0.38333884 -3.94127 -0.42968416 -1.0549432 3.9804251 -4.206655 -3.3607426 -2.8484437 2.547509 -2.011265 0.37171543 1.4465101 3.9090693 -2.6731782 0.5520237 -1.3889256 -1.3830116 3.9430022 -2.3126056 -3.270884 -2.095224 0.6369751 0.99510574 0.35742623 -1.9220376 5.249302 -1.5247967 -3.4407477 -1.9813731 1.1329192 -0.087301195 2.1442683 0.9082464 -0.4270152 0.9505082 0.0030937036 1.5449641 -0.42615128 -5.9890065 -0.7387616 2.0325654 -0.5317409 -2.5939765 0.14443348 -1.1432395 3.2822573 -1.475762 2.5813785 -1.6066215 1.1981895 -4.163283 0.31526193 2.4795132 2.4876862 -4.7866464 5.830913 5.2452116 -2.034194 -7.243514 0.18165608 0.66217154 2.4569979 -2.8871984 -3.822399 0.38133353 3.2110567 -4.1483746 2.136291 -1.554855 1.8507804 -1.0951694 2.8667595 -4.1309867 3.0383813 -3.2300718 0.18072823 -3.3671975 -3.046359 1.8001812 4.0452747 3.452711	3-phospho-D-glyceroyl dihydrogen phosphate is the (R)-enantiomer of 3-phosphoglyceroyl dihydrogen phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an acyl monophosphate and a 2,3-bisphosphoglyceric acid. It derives from a D-glyceric acid. It is a conjugate acid of a 3-phosphonato-D-glyceroyl phosphate(4-).
91855082	-5.9450264 14.626386 8.67774 -1.1486725 1.7215269 -41.527733 4.8640084 -0.95961463 25.145609 9.189579 -0.934549 -10.579844 -19.358488 12.530296 10.474479 -5.9162636 10.828843 -18.358202 -49.138012 23.368828 -11.7262945 -31.613417 -23.472748 -10.869853 -18.624758 4.730199 5.9680743 12.550979 3.25078 -12.958686 4.8416443 -3.9015236 6.754793 18.442972 34.75424 0.7246863 -10.57635 21.260057 5.6761446 0.522208 -22.848085 8.738616 -3.751697 2.6667573 -6.7101426 0.3116771 -1.7455313 14.786699 -2.5017905 43.680405 15.174438 -6.3779664 20.963488 3.5052075 32.09336 0.16428165 -7.8692646 20.340101 -7.516805 -4.893007 9.582743 -15.297553 2.5331032 11.250616 -13.139753 0.1381723 9.507712 8.216068 -1.811835 -15.822228 2.0833619 9.862717 -21.428925 9.07462 0.15196538 -13.446996 -35.35095 23.157389 -2.1166024 4.7619305 -19.617441 -15.564639 -11.486345 6.0456896 11.6063795 -4.854081 19.143982 5.886878 16.807835 -7.1546707 -2.6649892 -0.46581185 -0.46988854 7.992735 -3.7711296 -10.097167 18.662188 6.0733156 -0.19398062 -7.6083765 20.004892 -1.3144201 -28.894735 -1.3540642 18.604378 8.314815 -2.5742502 3.0990417 4.0301485 10.717745 -15.425867 12.705197 7.861837 -4.3691134 30.287909 -19.916876 -9.0531 11.116172 21.451889 16.887636 19.493221 6.789033 -24.063358 -7.829274 13.866932 -40.455315 33.708176 17.05871 -25.51635 17.412733 0.11181873 9.602159 -25.923569 34.341614 44.191795 9.204729 10.809503 -7.0141153 33.10983 28.401838 -16.79226 -0.20429234 7.8714294 9.51675 46.3539 -16.584116 -16.23632 34.01859 -26.35592 4.5693693 18.57278 8.52812 -20.361279 8.551661 0.22927894 12.150825 38.09749 21.088228 41.431587 -9.15807 -38.63385 1.8771113 -18.613852 -1.7439854 12.624684 -5.781154 58.060673 16.17495 -22.820023 0.16028036 16.644352 23.137047 17.715965 -5.101804 -6.5553703 1.2543736 28.228918 26.868694 -6.7171383 -4.1105695 -21.952734 4.774962 -20.688475 0.74524766 2.74631 -7.3954263 6.324581 -17.146734 6.997578 -2.1768596 14.490232 11.006977 5.324547 13.696719 1.7297468 15.724774 3.7678437 2.475878 4.5738544 4.8507633 1.1123593 -3.6773026 11.279709 27.774445 10.77719 -2.4508398 -4.5549917 1.1073895 -1.0674173 16.679049 4.514985 -5.433819 -15.718575 -8.109992 -10.746982 17.870342 -5.3811817 0.27860603 10.7774315 -12.727472 -4.568523 -1.27229 -2.1499038 20.07931 -8.644173 -19.773735 -20.263899 6.6992264 9.145722 10.373082 0.06672831 5.0601163 5.2191463 3.0812216 -4.904307 3.144379 22.639135 -1.6897556 -28.888153 -12.944702 -6.580181 -2.9435585 -1.1548173 -5.4059563 17.617573 4.9557486 3.2797117 -14.9991865 -5.65843 -3.936588 7.233601 7.2345076 -13.0692835 11.745159 13.458462 17.706598 0.22498207 -30.63473 -13.743189 7.43431 -14.500493 -13.7376585 5.379802 -2.6397972 4.284827 -8.821416 14.961637 11.762423 20.838184 -4.7038155 2.0104218 1.774661 3.033854 2.2411895 31.682898 29.750668 -3.3753982 -14.267698 15.660238 13.872197 0.9171428 -5.8738313 4.860498 0.3800323 20.734241 -18.85938 -11.895291 -8.203503 25.192799 7.2175455 11.131254 -12.789038 36.53755 -3.1960387 9.603156 -31.344816 -5.3776 -7.614425 17.647346 8.557326	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp is a branched amino pentasaccharide that is D-galactopyranose which has been glycosylated at positions 3 and 6 by 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups.
44255028	-3.2908711 6.090003 -5.7006025 0.42403638 -3.6771836 -7.6307135 -8.555632 1.4844756 1.5807415 7.7440095 0.0050766543 -3.3230517 -0.29802316 14.503503 5.4804683 -1.4118441 7.3545914 0.6693945 -15.366259 5.621775 -7.144548 -13.426082 -6.520579 -2.5770576 -4.253427 1.6491235 -2.5530956 9.378219 -0.12954806 -9.134061 -0.84357756 -4.8099856 2.329106 7.37302 8.768208 2.4272087 0.6973357 4.704235 -4.658272 -1.2162887 -2.603617 5.72456 9.090606 -6.9463325 -2.910548 -10.058849 4.1259885 -0.3681959 -0.18107487 7.5826917 11.202275 -5.0246735 9.025842 1.150826 1.0816938 2.1328907 -4.7715664 -2.630865 -4.7453356 0.88829154 3.957683 -1.6386032 -3.6164305 9.054219 -3.3053303 0.44668984 2.016066 9.675416 1.1455543 -2.148042 -4.7661667 6.291066 -8.306143 -2.008825 2.154332 -5.2264524 -4.9883823 10.440097 5.002628 9.721011 -0.8091277 -2.288337 7.159826 6.3583703 -0.25705072 -4.9929147 8.238719 -7.2997594 11.512881 -5.3318257 -0.70015466 -1.8318987 0.57551634 0.71666914 -4.221183 4.729639 0.7289176 4.3426704 -5.4433746 -4.8392296 -1.831332 -8.564807 -9.828039 -1.0442089 13.046771 2.896927 3.737056 -9.98534 -2.739815 4.449114 -5.4834056 -4.000935 -4.761083 -4.4498463 11.101767 -5.862112 5.395784 -0.34549785 7.2248883 6.4476204 2.5042915 -1.0970597 -9.003989 -3.3169584 13.271398 -15.997567 14.615398 3.8739293 -1.8949175 8.571724 9.692788 2.6078677 -11.368145 7.1419134 16.520023 5.609095 2.4571126 -0.7210409 5.1154137 12.855984 -1.2642916 -1.181338 -3.0083623 5.3903837 11.372087 -4.1865344 -3.1366868 4.9154615 -11.517743 -0.3956547 5.577088 -4.9021444 -19.89542 3.6767771 -0.5831996 -3.8616118 11.122286 2.2017694 4.6230288 -11.3642025 -4.9208922 3.019055 -7.4045777 -2.858787 2.7692811 -2.8213804 14.390486 6.9463944 -11.635491 -6.566495 0.8711753 6.5051646 6.1015277 0.34449744 -0.3702721 -8.178839 2.595987 5.4445086 -3.406813 3.9008763 2.4455705 2.3870597 -8.740569 -4.094508 5.1863165 -6.235875 -10.782285 7.0854874 2.071862 0.2666806 9.518192 1.8626865 -0.29006732 -1.5567904 -0.5026062 -2.1717234 7.156003 -0.2686332 0.06375298 3.5968432 1.1239691 -11.071608 3.914459 10.66639 1.5017216 3.0252826 4.353183 -6.7989545 5.4391894 4.7060423 1.9897268 7.103661 3.0474029 -3.645614 4.0393744 2.8990977 -3.1547568 3.9008832 -2.7560046 -6.443488 3.9987254 -14.280248 -4.2563257 -0.73171675 -8.230202 -7.305288 1.0690318 -2.7077055 1.2307198 -3.5448203 3.2378604 8.369098 7.1848574 -3.5495024 -2.1010125 -0.66147786 2.2451296 -0.7597359 -1.497697 -6.256446 -3.9403076 -5.8316402 -7.7156677 2.4702973 -1.7851744 -6.552546 3.3521369 -0.68776304 -6.742312 -7.113664 6.8639865 6.3196793 -1.7615123 3.4656074 -0.005022738 5.3360167 8.316065 -8.36889 -0.172414 -2.4440424 -8.845625 -1.1350578 -11.526475 0.39311707 -10.539846 -3.5584202 0.34995097 -1.512672 2.8844955 4.3125706 3.0176654 -4.4167724 -2.6495278 7.2232676 9.253196 -6.5470304 4.0338683 6.4660177 -0.1537705 -3.5496693 -12.9939 -7.156983 -4.695653 10.121462 5.5139346 -7.4113646 -5.516292 1.0993333 8.70942 3.608748 -1.7239089 -2.088909 15.188285 -1.1468487 -1.5681758 -11.57628 6.7435923 -3.9263675 -2.6713579 8.104821	Cytochalasin Z16 is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a gamma-lactam, a cyclic ketone, a cytochalasan alkaloid, a macrocycle, an organic heterotricyclic compound and a cyclic carbonate ester.
4868168	1.1945177 1.9846766 4.451578 -4.760474 0.2716006 -8.304762 0.06731427 2.4623897 -3.2484486 3.9004543 5.4097533 -5.860019 0.29082078 -2.4863715 -1.8984578 -3.860156 -5.3193564 -0.101661414 -2.4919744 2.141553 -8.571812 -4.9730644 -7.1104903 -8.881146 -0.546798 6.4040184 3.441394 4.142068 -2.2225401 -4.4153504 -2.908289 -6.7652283 -0.6586108 5.208194 4.3919272 2.0057864 -2.9763365 4.7191124 1.4101776 7.744524 -2.1055467 -7.527217 1.1321709 2.5253272 -4.93423 1.3244779 0.88320005 1.0466886 -3.8730454 4.208394 7.5110307 -0.0771109 3.999473 4.0075326 4.597367 -2.2757165 3.7793486 -0.59930676 -1.5812967 0.04868956 -1.374075 -4.0553617 1.5322474 5.0932407 -2.9656024 2.6600523 1.3532947 -0.4735033 -0.16884607 -0.22706565 1.4106035 2.8766518 -2.9527884 -1.3831525 -4.5294924 0.04053758 -3.9345222 -0.55945855 -2.379696 3.2222488 -4.8427224 -2.6779127 -0.72577596 2.6782563 2.89739 -4.105691 0.1470052 4.964046 -0.67564857 3.6513596 -0.8395674 3.2945619 -0.8489876 1.7638218 -4.7496996 0.08925462 -0.10319686 -1.2990301 -1.8901359 1.145396 1.3765423 3.732 -1.9448756 -1.628648 -2.8955176 -1.5184382 0.15146247 -0.89455086 -0.364176 4.1149983 -2.7360725 -3.2722723 -4.3751698 1.9761324 1.8188267 -1.7422714 1.7510358 -0.71997267 5.2299175 3.7044702 4.885643 0.21914059 -4.179078 -1.5144291 0.34705955 -4.8609576 7.396265 5.9740295 -0.73455673 -0.7797395 6.740432 -0.74103045 -2.9835649 3.6706846 1.6414135 0.76033586 0.51677364 -0.060759306 7.8127728 -0.68145335 -0.76111466 -0.17424178 3.8354907 8.119074 7.763784 -3.6725028 1.1595216 4.957699 -1.6678314 1.6811863 -0.14293152 2.8225322 -4.8196263 -1.4518353 0.6623852 -0.0035068123 2.8976407 2.751626 3.391768 -0.54477066 -6.5578265 3.1054444 -0.38534594 -6.436448 1.5841557 -6.4143867 3.9521947 3.2378142 -5.630809 3.9235573 -1.1858064 3.5622716 -0.3586775 -1.707243 2.0438073 -3.1630898 7.8943453 2.8956785 -3.085031 -9.121041 6.2737494 1.2782588 -2.8970523 0.18644157 2.4637272 0.8636533 -4.592906 -0.8948306 3.941639 4.9521523 5.484918 8.203731 -1.1381736 -2.9808095 -7.4775066 2.0911045 -1.4936887 2.4529583 3.2422638 -1.0706339 -6.2672157 -1.4012749 1.2908447 3.842015 -1.3242897 -0.8760603 2.6616817 0.15613699 2.63291 2.1507168 -2.493917 -0.80364513 -0.6363559 -1.3371723 2.7637672 1.3545451 -5.5566196 -1.7256182 2.5660396 0.89252484 0.6229007 4.753311 -2.2088392 1.8405231 -9.616833 -0.8568791 -2.178436 -0.89656484 -4.9098425 4.9446893 -0.83280087 4.625042 -4.2806373 -3.0298083 4.3811746 -0.71031094 6.0210323 -0.77756506 0.91904986 2.241257 4.8377385 1.2657969 -0.5006474 -3.0724115 1.4891772 -3.275378 -0.2679493 0.14147371 -6.035121 2.2452276 5.612338 1.947799 0.064131856 3.3647163 -1.596031 -0.0016224086 5.2183948 -8.29195 2.1107397 -0.8784693 2.696648 -3.3450644 -0.09890407 -2.366245 3.211903 2.709839 5.733674 1.1200265 9.16193 -0.9641703 -2.7970462 0.27713475 5.5209703 6.3329916 6.8096 -0.42869404 2.0365334 -1.0673053 -2.862855 -4.531848 -2.0387046 -1.6267312 -4.451222 -0.57690835 6.131722 1.2881161 -0.4545851 0.98092145 4.3770895 0.10212194 10.300294 3.2336264 2.7382276 -3.7225513 0.18935665 -5.147142 -0.7024772 -0.21977043 5.1540213 0.8300288	Homocystine zwitterion is dizwitterionic form of homocystine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a homocystine.
14456346	1.1960242 7.581782 -1.4779931 -4.3466096 -0.11358605 -2.9307215 -9.509281 3.0333426 -7.9919944 2.8825328 5.616843 -5.338023 -0.031804733 7.398385 1.6216416 -1.541724 3.693104 2.387436 -5.9477363 3.6289976 -5.6545744 3.1877334 -4.4012566 -6.950917 -1.0071359 -0.4541506 -0.7826235 9.857679 -2.5774772 -2.9599729 0.27086776 -1.0690249 0.36692357 2.1228335 1.9579582 2.0743308 3.7023435 1.3420882 -1.7262434 -1.4235786 -5.1453514 0.8548873 5.0110264 -3.2509649 -3.8882926 -2.8699918 7.0397196 -4.263451 -2.2759082 1.6559327 7.3925414 0.87662804 1.5760412 0.6551278 -3.736113 -0.8174099 -1.6297663 -3.3061905 -6.408418 -0.56936014 0.94683444 -2.3320067 -1.2994035 5.2493405 0.8555059 3.0996463 -2.4657001 -1.0154703 0.39615256 2.2906811 -2.0012403 3.6697319 -1.7722156 -0.31872272 -0.72939014 -0.85382676 -1.2706243 9.784102 5.1129885 7.7100964 -0.379157 -3.1869206 1.6805972 2.7617962 -0.5347117 -4.2538214 3.4650936 -3.3802366 12.4808855 -3.6032977 -1.0483238 -7.138381 -0.97989345 0.6310438 -1.2537206 5.420298 -4.084932 -0.24246648 -7.0775657 1.1647131 -2.1125479 -4.9975286 -5.8851185 -3.2222533 2.917324 2.0492463 -0.32018256 -4.8406124 0.21573642 2.5745778 -0.8831521 -5.3849506 -4.8008604 -1.1737299 7.586804 -4.663492 2.5991995 1.0724783 2.0894036 5.961028 0.054292824 0.17113592 -6.162408 0.67987216 8.336163 -8.780687 5.5779305 6.75714 2.9893198 2.089688 6.792393 0.26527122 -10.175321 5.347433 6.5075345 2.8259318 -1.7563295 -4.092004 1.0781355 3.4118636 -2.2814403 0.041832287 1.5809284 5.31909 8.746682 -6.464312 -2.310672 4.5206666 -4.792594 3.2898853 7.0970182 -4.8524823 -9.957545 1.4563253 -2.10435 -0.67152214 2.1693468 0.94067913 3.4358885 -6.920832 -2.7989028 -1.782826 -7.4866953 -4.801983 2.1795084 -3.836784 11.115928 4.6145477 -1.6973433 -3.3246996 -2.9175854 -1.7915692 6.296896 -2.0690777 2.9643779 -3.5034246 1.7988713 0.7318535 -9.110546 -2.013091 8.799597 0.33614296 -4.8832974 0.2364464 5.517533 0.7425673 -3.2824123 3.4341261 -3.0092223 2.726814 6.873439 -0.98328245 1.617815 -4.1608863 -5.992413 -1.4626553 1.2079324 0.10028089 -0.20761102 1.0798913 3.2299147 -7.3216705 1.8635789 3.5179958 2.5404255 2.175717 1.779094 -2.448046 3.8124163 5.0215693 0.1870325 3.5009196 1.124577 1.3919277 5.4176865 0.34991974 -1.9533176 -0.44118813 -0.52694476 -1.3000205 5.3598275 -8.757962 -6.0019584 -5.5091662 -8.411615 -0.6289902 4.470746 -2.9293914 -1.3471965 -0.4168953 -1.036153 5.3889375 2.5898626 -1.1322067 -0.24768823 0.8762394 -2.006036 0.5292198 1.6534556 -1.9133689 -1.0998311 -5.755293 -4.2582064 -0.7943928 -2.574012 -1.8160295 2.677321 0.4667372 -5.361941 3.8416805 3.9942071 6.58444 6.9580545 -2.033904 -4.854845 0.76919633 4.067414 -6.350667 -0.49513552 -7.5840335 -2.9374506 -0.72254384 -6.0736785 3.3109322 -5.882985 -2.7526293 -3.703884 -0.22095522 2.7462215 5.9155464 1.5273119 -1.8608173 0.12726733 6.760395 12.026115 -4.9935875 0.03387752 1.9660251 -2.3955357 -2.6582417 -8.263912 -8.12855 -8.06735 6.0114417 4.8459916 -2.989158 3.927424 -2.264721 4.9908004 -0.30417463 2.2991712 1.8504121 7.132774 -2.8471832 2.4600875 -4.659208 0.55271673 -0.18405324 -1.5569499 5.3420687	(R)-benproperine is a 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has R configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is a conjugate base of a (R)-benproperine(1+). It is an enantiomer of a (S)-benproperine.
57805591	-0.89090216 6.7354884 -3.7331586 -4.128434 1.4231287 -2.448327 -9.207057 1.4236314 -2.3449621 2.67791 9.729691 -11.624475 1.9770495 18.454823 6.0067124 -3.4407723 4.237192 -0.5213603 -13.479204 6.19728 -3.9533353 -0.8819821 0.18936634 -6.245454 -4.5871186 1.6720424 -3.06182 8.569077 -3.0988607 -2.9452395 1.3831722 2.2617555 4.4368258 8.01915 2.2113624 3.855842 -0.10039534 4.707595 2.9665616 -3.2672296 0.58352077 1.734012 -3.731832 -6.965761 -1.0029631 -5.998077 7.6700253 -6.681492 2.031038 4.5663104 5.5025845 -2.8162217 4.288449 6.0968947 2.2532878 2.0505028 -0.8804718 -4.633417 -5.9577394 -2.5329764 -1.7892568 -2.4085226 -2.7977693 4.0369573 -1.90502 -2.7817633 -1.594415 2.762938 -0.49932545 3.382908 1.4613348 0.9025239 -5.0757356 -1.0828537 -3.2857795 -0.06505737 -6.517529 7.1283755 8.851685 7.6223416 1.6994094 -3.5817423 1.7961397 2.135327 -0.28710932 1.0608513 -0.5860977 -1.5064975 8.063887 -4.3334656 -7.548724 -4.3133583 1.9386251 -1.3891265 1.3165319 2.255945 4.0265813 1.2123333 -1.405966 2.090179 -0.14195791 -9.176885 -5.4540544 -2.0329306 1.3079634 2.5457568 4.0313716 -6.5027847 2.6277552 3.596212 -4.203126 -0.07864122 -6.798187 -4.136439 4.7196074 -3.0336037 3.6226358 -0.21626168 3.2493665 4.766228 7.1332717 -2.0442607 -6.3788447 -2.955188 7.626996 -8.226305 10.827569 1.1541239 -2.9427214 3.8899555 4.8752522 -1.988611 -7.6324463 1.1305029 9.634186 4.7874994 0.8684103 -1.4941709 5.497884 7.7039437 -5.522107 -1.6224115 -2.904104 5.352907 8.234679 -7.7419167 -2.1020482 2.1261063 -9.239853 2.638692 5.693596 -2.5088687 -15.193137 1.85919 -4.194492 0.29603156 4.229628 3.0835867 3.7642293 -9.078293 -1.7794034 1.6033615 -4.6989865 -3.365851 8.514082 -4.748851 6.660772 7.10326 0.42389056 -0.80497026 0.39991716 -1.2414734 6.383501 -2.349571 4.652821 -4.6118355 5.258208 1.1426833 -1.7777563 1.3828168 5.4305773 0.99039054 -2.47469 -5.4048715 7.6669803 -2.7907248 -9.520826 4.845158 1.7884356 1.3418342 10.543814 0.6216245 -0.86054105 -4.27325 -4.366924 -2.8164856 -2.3631291 -5.4509983 1.6317253 -3.100864 1.8517288 -5.1454334 2.9116404 2.8030815 -2.911698 0.9914867 -3.8002448 -2.1417582 7.6962614 4.747843 -4.0963864 10.587096 4.881541 4.951221 5.9079647 4.1002483 -0.13927285 8.344318 -0.49697924 -2.0411534 3.177694 -12.443503 -7.7600064 -1.6456883 -9.388952 -2.3396266 10.562599 -7.6709075 2.417095 -5.9728374 0.9292389 11.944927 0.50428724 -9.50215 1.2516406 3.750942 0.5372511 0.7926878 3.4348843 0.4945654 2.697218 -5.0917544 -2.6932938 -2.2751758 -1.3336182 -1.6157455 5.9582953 0.532859 -1.704149 1.5358381 -1.3850912 5.2106037 7.0556345 0.17192733 -4.5097494 1.7067945 4.328191 -6.6909246 0.66776633 -8.083227 -1.8832756 -4.434934 -6.5279512 6.0289955 -5.165188 2.4950156 -2.295716 1.0291126 -1.7142994 4.6915374 0.40923887 0.36474258 5.50831 7.1699643 9.897359 -6.788679 5.8814654 4.854602 3.4239 -3.288022 -7.8681507 -6.8250637 -8.199036 6.3240333 6.142915 -2.8747144 5.066041 -1.1823461 3.9914417 -4.4032454 2.6791527 1.9334942 6.7493415 -4.9392033 1.903876 -4.822131 0.14879626 4.4811583 -0.850088 3.968418	Esomeprazole(1-) is an organic anion resulting from the deprotonation of the hydrogen-bearing nitrogen of the imidazole group of esomeprazole. It is a conjugate base of an esomeprazole.
10356	-0.5968572 1.7756854 -2.069633 -2.149957 -1.678286 -2.7898479 -2.4508705 2.7026997 0.01482895 1.2141514 2.532744 -4.6436095 1.0188445 4.7672105 2.6079478 -0.6475601 2.4934344 -0.822024 -4.3249016 2.255241 -1.5810349 -2.8237722 0.8092175 -3.1956336 0.83490807 0.16037366 -0.11538133 3.7597165 -2.6036615 -3.657106 -0.0036560148 -0.70547295 1.861655 3.991681 -0.5024438 3.7629993 0.8413884 1.4921035 0.105036385 0.44713488 -1.2766461 2.276823 0.85753506 -4.300914 0.064394444 -0.7499819 3.922758 -1.7523935 0.7146736 3.70995 3.0216498 -1.9940408 1.4653502 2.2786052 0.7406381 -0.18435791 -2.2788305 -2.378874 -1.041885 -0.08601136 -0.030135408 -1.7732939 -0.4978757 1.0585427 -1.7429588 0.21280046 0.2672599 1.3645332 -0.5662084 1.0898151 2.5513425 0.86893547 -1.7349306 -1.352237 -1.9693913 -1.3048536 -3.1445942 2.3327394 4.3877864 3.888583 1.6582773 -1.4496286 0.81885654 0.26503426 -0.0024722777 -0.34147412 -0.4674036 -0.63430077 3.4266498 -1.3797429 -2.2409987 -1.5828358 0.095592916 0.83730334 1.2678194 1.1136135 2.0778155 0.48214015 -3.3640049 0.14917117 -1.5143176 -4.320853 -2.7371833 0.05334714 0.9652171 -0.2049406 -0.63611037 -3.0102654 0.76207125 0.44832313 -0.6493169 -0.3701758 -1.4455624 -1.8131416 1.9727123 -1.6471891 2.4440513 0.78163236 -0.09534283 3.5497038 1.1075028 -0.6682571 -0.74253523 -1.7399919 2.768454 -2.596291 3.5704672 1.6399045 -0.6272794 0.8911576 2.5610552 1.4907932 -4.786203 0.018868431 3.2288933 1.9221765 -0.8506686 -0.63225836 3.311715 4.7498045 -2.5912495 -0.83592886 -2.8195271 0.24017705 4.5338593 -5.282712 -1.5095574 0.58971965 -3.3590167 1.57501 2.4985385 -2.4693542 -6.7063217 1.0379329 0.64314044 -0.21496171 2.678706 0.80747896 1.051623 -3.8975024 -1.4697914 -0.7519648 -1.5750735 -1.2780987 2.9091425 -2.0007315 3.4793968 2.632798 -2.0035007 -1.042825 0.5881634 -0.31813085 2.8273325 0.14333846 0.43784636 -1.3103637 2.5732327 3.1486614 -0.9229113 0.40490597 3.1571777 0.33339426 -3.1622388 -0.6851837 1.063629 -0.14861098 -3.9238646 2.1455665 -0.5341893 1.301592 3.0002594 -0.2651283 -0.26235867 -0.009010017 -2.5501544 -2.0799813 0.55199295 -1.0302783 -0.29585242 -1.1246703 -0.62332267 -2.667598 0.054495648 1.842814 -2.487347 0.9213546 1.282507 -1.9467162 2.8434072 2.7285004 -0.43570834 4.0597653 0.50694865 0.30319944 2.6105962 -0.07132906 -1.0539685 2.066601 1.1758971 -1.7335787 0.6156593 -2.355392 -5.26311 -0.22131585 -3.478702 -0.23092806 3.0272882 -0.76084614 0.64986974 -2.684225 2.1730072 6.4550185 0.563039 -3.045282 -0.49664897 0.5078973 -1.018507 0.58729213 0.799226 -0.58003664 0.20628975 -1.2465959 -2.1621304 1.071673 -1.504811 -2.5654533 2.7874327 0.9759583 -2.6817317 0.02068181 1.0969194 3.4040213 2.0922203 -0.70981646 -2.1879218 0.0403049 1.7065834 -0.55894077 0.9433838 -3.9204893 -0.097149 -1.6049583 -2.863718 1.972964 -4.5373526 0.7837662 0.12374338 -0.28549767 -0.692117 1.7817454 0.49954847 -1.0244398 0.87006426 4.6270156 3.8623507 -3.509094 1.4554348 3.4859366 0.37990898 -0.13987672 -3.924721 -1.8026069 -0.98311806 2.9659634 2.2915819 -2.727109 1.3815441 0.41157073 2.3785055 0.095117986 1.481429 0.04226675 3.1294262 -2.1343014 -0.27984816 -3.785157 0.9041425 0.41150454 0.70844024 2.907418	3,5-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 5. It derives from a benzoic acid. It is a conjugate acid of a 3,5-dimethylbenzoate.
11968470	-4.5154266 5.331538 0.69280016 -2.25124 0.54468894 -17.371931 -5.1322885 1.7566894 5.881471 2.3723285 8.078193 -12.086809 -4.3880615 16.94044 10.443807 -1.2426013 8.587975 -3.6309073 -23.533047 10.851154 -5.574029 -12.042561 -3.0375307 -8.427426 -1.8891313 0.20954129 -0.7695543 11.04308 -1.8991113 -3.9568582 1.2248399 -1.0693178 6.6875153 7.295458 8.286404 4.300743 -1.9544591 6.2761483 2.937993 -2.5008137 -5.4493117 3.0270562 -2.916387 -7.6564827 3.039205 -2.9458294 8.15575 -2.1617649 2.8290184 16.245949 9.048061 -1.6884309 6.6543765 4.731139 4.3670325 2.9701054 -7.940348 -1.0466893 -4.7191453 -2.597253 -2.7415624 -6.0147734 -2.6460857 3.7125554 -2.5341814 -2.0490055 2.4960783 3.9234488 -2.378257 1.7339989 4.224656 -0.28221393 -3.6855116 3.6466427 -2.6505795 -7.3920913 -13.863142 17.183569 8.144419 8.723433 -2.3095214 -8.748249 -2.1867168 0.8117285 3.5141747 -1.4516438 2.2821507 -2.2811344 13.861231 -6.4197497 -2.13765 -8.105379 -0.7437831 0.20937738 3.0876408 -1.2081116 5.4892917 2.050136 -4.6387405 -0.7982781 3.096538 -8.881717 -13.567125 -2.556373 9.744105 4.3468976 -0.005647473 -4.163988 4.1065087 -0.37117517 -8.257418 1.4807718 -0.82729757 -1.5534586 14.52378 -8.421156 -1.2452128 -0.10031991 7.4041452 11.087251 9.581207 1.8754934 -10.602512 -4.420891 10.538958 -15.30726 11.410275 8.793889 -11.873946 5.2521563 2.3089445 3.370204 -12.825124 6.5160007 20.38046 8.483239 0.7927379 -5.8142858 9.749893 14.419808 -7.7068844 -2.7513785 -0.78481853 7.392912 20.167116 -9.510756 -4.849222 6.5689692 -11.181364 1.905923 13.556068 -1.9272641 -19.473465 4.5007243 -5.049618 7.0924234 13.949725 4.6675115 7.9614067 -10.646108 -10.535051 1.1339362 -5.1417947 -4.2141824 13.656641 -4.5554233 23.111074 7.924221 -5.3523626 -4.7010593 3.812302 7.2037024 10.316479 -4.655889 1.0652128 0.15363541 9.435242 5.909702 -5.77221 3.187018 -0.4949409 -1.5576367 -13.352721 -3.9250302 4.8870125 -4.5361557 -4.2516522 0.3355394 0.87376595 1.1780803 7.7598443 0.27157032 2.0743804 3.7619324 -7.344583 2.8848648 4.3820734 -2.3083797 -1.2194133 -1.9052742 2.9572299 -8.596012 5.2438855 8.487154 1.4416921 -1.0790601 -3.7219458 -1.588529 4.538433 5.8139186 -1.88537 5.408328 -3.6307244 -1.9682688 2.3163621 4.406264 -1.8989666 5.8947325 0.6407744 -7.203869 1.2159793 -9.544114 -5.838419 2.0289435 -7.048997 -6.413936 4.97379 -2.4408243 4.2678223 -4.567358 4.263735 10.642021 3.7082932 -1.3965825 -6.279048 -0.37322542 2.297127 1.1496781 -6.0287633 -5.2352386 -1.0401136 -7.786403 -5.7352567 -0.6185468 6.25106 -0.5029286 4.312133 -3.7045004 -3.8572855 1.2258021 1.7651168 7.510423 1.8328052 2.8406959 -0.9098652 2.6502755 2.48151 -12.740956 -0.9396996 -5.323347 -4.283171 -8.603463 -3.91972 5.6746044 -7.2220273 -1.7875617 1.8546634 2.374491 3.8810363 5.303148 5.2220283 -3.0655868 -0.350505 11.885902 16.827417 4.6281347 4.7840047 2.5625925 5.71611 0.7678603 -9.192861 -8.853238 -5.8872194 6.3531847 10.491429 -9.157289 1.6969457 -2.1063585 13.285919 3.5797515 1.654 -0.99177504 15.392943 -3.0106661 4.8888664 -10.202382 1.4442327 -4.355709 6.037979 6.1848836	Isorhamnetin 4'-O-beta-D-glucopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 4' by a beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.
86290100	-0.9574417 3.0690553 0.103006676 -0.5635546 -2.3726218 -7.5385184 0.6900231 0.5923624 4.137811 1.7213497 -0.35206985 -2.141098 -2.601965 2.1266975 -0.03726116 -1.0713679 1.7902923 -1.6831329 -7.123416 3.2560387 -2.8716784 -5.896203 -3.2389894 -2.354509 -2.982906 1.3585149 1.6669583 2.7975695 0.52006316 -1.6956435 0.057558022 -2.0153432 2.2908616 4.0518994 5.741628 1.1799349 -0.54603237 1.838625 0.59620893 1.9484262 -3.9662538 1.7024269 0.09502566 -0.19415902 -0.97622824 -0.661204 0.64214516 1.0975946 -1.5079952 5.8170996 3.8881338 -0.69271433 3.7898421 1.1726198 4.4601226 0.96655303 -1.6670407 1.5408052 -1.1318556 0.28995806 1.851779 -2.084634 -0.788015 1.1987891 -2.621437 0.7531363 2.8502526 3.5136747 0.12380606 -2.6029046 0.57499063 1.8606956 -3.3785343 -0.093263805 -0.21890253 -3.4086056 -5.7448626 4.338733 0.6152659 1.6606593 -2.0997665 -4.407304 -0.6745733 0.6969982 1.6099551 -1.4821656 2.051115 1.2361683 2.499474 -1.277898 -0.32464868 -0.45299146 -1.3851749 1.84441 -1.9965206 -0.58337975 3.3551383 1.7562178 -0.5256406 -2.330154 2.651435 -2.2824051 -5.3586855 -0.37767145 3.2645414 0.767602 -0.8364755 -0.3665892 0.043561876 0.61995167 -3.1768692 0.97308093 1.0997252 -1.2774489 5.6316648 -3.2354293 -0.34903798 1.0029563 3.9932263 3.0303476 3.7418015 -0.98839134 -4.328258 -3.3536184 2.0739856 -5.783564 6.148684 3.3073423 -4.06157 3.0356276 1.1301284 1.691568 -4.1613975 3.7707374 8.384605 2.5333056 3.4371705 -0.67657995 5.665378 4.7828774 -1.2228417 -0.55388486 0.57933855 2.3199265 7.1287374 -2.774712 -2.1762545 4.4911294 -3.3042972 -0.30845526 3.4698546 0.39880466 -5.0921884 0.39941397 0.51155066 0.6715968 7.4079556 0.8577534 4.3916025 -2.6349537 -6.4754186 1.3813841 -2.3221612 -1.0233732 1.4953351 -2.505578 10.178502 2.907262 -4.972215 -1.6242516 1.9384029 3.5813649 3.6679366 -0.17005984 -0.9882342 -0.6022304 2.993072 4.2805257 0.29342026 1.190417 -2.1137693 0.23387073 -5.1787963 -0.5273702 -0.3525569 -2.4681647 0.95875525 -1.4583135 1.3655231 -0.35134497 2.8860185 2.4721982 1.7274908 2.7912848 -1.3345408 2.2004387 2.3384976 0.4327792 -0.14063123 0.28577703 -1.2823277 -1.7107149 1.7911613 6.1343017 0.5452962 0.9174393 0.6899757 0.13837892 1.5538578 3.1501408 1.0525446 -0.2608851 -1.3720086 -1.2680753 -0.30095562 2.1394715 -1.53425 -0.6406387 1.1246134 -1.5062106 -0.050370887 -3.0411243 -2.2219281 3.4384072 -1.4408768 -4.049473 -1.6215875 0.41803834 0.37774873 -0.4580269 0.84460366 1.9055729 1.4174886 1.1764185 -0.8047209 -0.18156008 3.2623181 -0.5472548 -2.2221653 -1.489616 -1.8555803 -2.6764402 -3.4342585 0.10451739 2.9817057 -0.47621515 0.877391 -0.19164062 -1.616365 -2.3011668 3.4463828 2.0264413 -3.0394163 3.3741894 1.336931 3.3442 2.0330615 -5.2620964 -1.2192261 1.3801303 -2.2331905 -2.0184078 0.4607159 0.47038454 -1.5626103 -0.46707174 2.068826 0.9654408 3.1117265 0.54955775 0.7375961 0.13221712 1.6672515 2.5061648 4.7524705 3.7381885 1.0760429 -1.3715423 0.80375886 1.700272 -2.3715005 -1.4602954 0.043456286 0.77628994 3.7678695 -3.5052788 -2.6953797 -1.449968 4.495537 1.6898825 2.2626662 -2.8029003 6.3058777 -0.8379708 0.030650496 -6.448842 0.47980008 -2.9111652 2.9883444 2.0906365	D-galactaro-1,5-lactone(1-) is a carbohydrate acid anion that is the conjugate base of D-galactaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-galactaro-1,5-lactone.
5280440	-1.9049318 13.322634 -4.6393695 0.47054145 -4.949028 -23.640177 -3.7157888 -1.6292844 11.681944 15.518798 7.293856 -8.529117 -12.857268 28.378708 13.189625 -1.1970567 17.572403 -8.612778 -45.384094 19.867231 -12.628891 -30.843779 -17.340935 -2.0129323 -16.52046 6.82066 -2.6948414 22.510513 5.089224 -18.079721 7.9224377 -5.827021 -2.4611278 19.049116 34.843845 -0.33811864 -10.080456 21.466173 -8.020229 -5.5485315 -15.4148445 11.383118 5.5897665 -8.779103 -1.3845404 -8.9172945 0.9429629 0.74440074 3.3404734 30.478233 15.127924 -14.079551 21.12239 -0.43482852 21.12624 6.9975357 -9.243633 11.083596 -11.738955 -0.48301816 6.6349564 -9.616698 -4.532191 23.73197 -9.281565 -6.0321703 8.79709 13.242474 3.955318 -15.675315 -6.3023505 3.8810363 -22.087309 6.9952517 5.991747 -11.077243 -24.783142 23.55129 5.2004323 13.505025 -17.54217 -5.7309737 -0.22590216 10.6619425 9.154643 -8.165603 12.495875 -6.7791457 19.592775 -12.960522 -2.2742848 6.6165333 0.99171805 1.0361772 -7.8752885 1.8119812 5.952817 6.641494 7.2541785 -12.252716 11.490983 -14.729658 -19.682253 1.3315227 18.321468 12.004479 -2.18561 -14.1189785 -5.419436 12.775042 -18.098598 4.95532 -2.2960286 -6.166416 25.33015 -12.82074 0.009316735 8.13662 16.20174 11.014838 15.435468 7.813108 -14.031915 -4.8875203 18.28808 -42.45347 32.395008 10.481011 -20.141357 18.031267 9.273305 3.012227 -28.243254 25.512493 34.691174 11.071885 13.616243 1.0574751 20.858418 27.42123 -12.138339 -2.6860535 -4.7630024 4.4135313 25.68495 -8.817858 -10.748908 23.279604 -22.675526 0.8233427 9.40175 2.5491965 -25.718658 7.193869 -3.8607533 1.3517838 27.227882 11.203659 27.010519 -14.711403 -28.665968 5.5333004 -15.6784525 -1.3920577 6.9791074 -3.551648 40.540874 21.342585 -25.349758 -2.2240608 15.691705 24.757769 8.307055 3.4985876 -6.293086 -5.8264384 14.670961 20.13925 -5.416982 0.8847244 -13.547129 7.3842807 -19.223948 -1.9858305 4.791953 -12.073298 -7.3472824 -0.9170763 5.5047503 -0.15921779 8.419034 11.070682 5.195151 7.856175 8.035989 4.498472 7.4170613 -0.8612715 5.0071216 10.642928 3.9828696 -5.9846654 9.361495 23.103233 11.383957 3.113483 -1.2704008 -0.806845 -0.54053223 11.064574 2.6917205 -2.464603 -5.7822704 -14.524881 -5.1209 11.245582 3.1638901 2.206047 0.14731157 -10.145766 -2.6865447 -9.742854 -2.1172223 12.1438055 -9.968067 -16.368732 -15.093754 1.9545748 5.2398276 3.3860157 6.984342 6.395756 8.298061 -3.269646 -3.5574393 3.1511192 14.687864 -4.68125 -20.794882 -17.584587 -9.155433 -2.3323922 -5.236518 -0.72242785 5.316532 0.5128485 3.5096486 -5.5292125 -4.8113427 -12.83824 9.456657 4.9425654 -8.453109 14.925085 11.065203 11.796387 7.575996 -20.4687 -7.736736 6.1368713 -15.614783 -3.775548 -8.924394 -5.5380397 -3.856686 -3.9894133 9.052039 -0.13099647 14.702255 2.2207804 0.825012 -8.0053425 -1.0739102 1.3225104 20.767677 7.6278486 -0.06784023 -4.110318 10.49841 1.6007687 -14.184899 -8.630411 -0.8036143 13.876629 11.950555 -16.300903 -11.431815 -7.1521025 22.97539 9.055381 -0.58906776 -13.203288 33.100918 -4.5124617 -0.6189497 -26.67059 0.78872955 -8.011427 5.917139 12.293186	Tylosin is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It is found naturally as a fermentation product of Streptomyces fradiae. It has a role as a bacterial metabolite, an allergen, a xenobiotic and an environmental contaminant. It is an aldehyde, a disaccharide derivative, an enone, a leucomycin, a monosaccharide derivative and a macrolide antibiotic. It derives from a tylactone. It is a conjugate base of a tylosin(1+).
131953104	7.1042523 5.7444954 1.6873169 -7.358544 -6.6068673 -4.8272486 -7.2005596 0.65555483 -5.0999346 7.442298 13.838794 -6.4016685 5.7485847 7.3156137 3.341919 -5.610193 8.101259 -1.1041219 -9.312915 3.5138013 -1.7130451 -7.1843185 -5.326364 -6.8457456 -7.6141677 1.3601348 6.399539 15.598949 -2.8046181 -7.883884 -1.4272859 -0.32854748 -1.2179408 4.1663685 12.190041 3.3206363 2.4997113 1.8299178 1.4942303 2.632749 -0.22872995 0.1570419 5.032398 -4.5328913 -0.40184194 3.7682502 -0.096247286 -2.4463754 -1.8349731 -1.0340794 8.014656 -1.4113834 -0.53937465 3.6592562 0.34820166 2.602088 -2.2960606 3.1747565 -0.010521859 -2.2198129 4.353055 -1.3973293 -2.5277035 7.1234965 -1.8516792 2.5674982 2.222926 2.6576736 4.2230396 -7.0340443 5.4742785 1.2511184 -9.354196 -3.3604484 -2.5146906 -3.4387043 -6.9346952 8.6796875 5.3684373 4.8341947 -4.2616506 -2.8023531 -1.4556277 7.7851534 1.831624 -2.440719 -5.275283 -3.8551822 8.9155655 -3.356386 0.8017965 -0.4239024 2.7091436 2.904481 -2.376449 2.9205 0.9153874 -0.19374353 -4.5878205 0.6367474 5.1343207 -7.7547603 -5.4476743 -1.2608659 -0.97768724 4.4020762 -2.7169747 -4.1607122 1.9447304 3.7885866 -2.8528295 3.1231413 -7.1116014 -6.6170654 4.421891 -4.7374573 -3.244623 3.565991 4.2121696 9.458029 5.834399 -1.0404762 4.424883 -1.219202 5.246752 -11.595098 7.9522114 4.5064697 -1.6181484 6.091562 1.3385233 -1.3872485 -10.723843 3.8590212 7.106 0.9709415 1.406663 -1.1678201 13.104982 8.485439 -1.43305 0.95687133 0.62679297 5.4961915 4.7596555 -14.910133 -6.870987 6.39526 -1.9366026 -2.8029199 -6.073694 -0.354829 -8.130032 3.3846712 5.105112 -4.286235 -0.2577073 5.949287 8.553504 -5.230407 -6.693455 5.4707217 -0.7767926 -5.230199 0.8570564 0.00016829371 4.4372835 8.501273 -5.195794 -0.1265999 -0.0780627 9.373478 -0.4428836 3.9811928 -4.2248807 -0.55856735 4.2778053 5.403595 -1.5190383 -0.7189663 1.8509109 -0.76775104 -9.278034 -0.76569 0.81533915 -1.0357809 -7.6737247 2.4022546 -2.718753 0.56120217 5.958213 7.4467115 5.08356 -3.3023434 3.5344365 4.0190997 9.526811 -4.2069125 3.869345 3.067043 2.9165618 2.2327547 1.7362443 5.8263245 -1.4522601 -1.5834582 4.6711116 -4.1561317 5.081568 0.24055722 -1.4275242 2.5109546 2.8419318 -3.3449855 6.049169 -2.756417 0.6995115 -5.2436967 1.8729987 2.7351956 3.321269 3.3566356 -7.0538626 1.554346 -4.861495 1.6943692 0.24868442 1.5214525 0.55472744 3.2832546 -0.12643325 3.7401023 1.0655867 -4.507247 1.0806993 -2.8461037 -1.0535827 -4.7115583 -4.6141114 -7.7695365 -2.7023435 -0.12833597 -3.3956225 -1.7887928 -1.846701 2.7781808 -1.4236368 3.5401561 -4.0571995 2.2357314 2.6054668 2.6216345 0.064093366 0.66360873 0.10154667 -1.21393 5.0773168 -1.4515426 -0.56410146 -5.059274 -2.4437106 -4.090305 -5.5040407 -0.33388016 -5.0710597 3.6715298 5.275485 1.6964693 4.3143187 -2.0375602 -1.9565055 -2.1145866 2.0495937 7.1705456 -1.9099647 2.2153344 0.28551823 5.0705643 -0.020060405 -2.1356916 -10.50319 5.7459416 -3.6268663 -0.27450025 1.3335683 -0.63440204 -2.5232882 0.48892647 4.9063616 6.2833867 4.9116936 2.269588 3.4588552 1.9990541 -2.7266045 -6.6779323 0.21958295 1.5991877 3.0720837 4.152455	All-trans-16-hydroxyretinoate is a retinoid anion that is the conjugate base of all-trans-16-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-16-hydroxyretinoic acid.
25201902	-5.2185926 8.728592 3.380337 -2.496294 0.59097457 -24.713926 -3.953297 1.8626448 11.331815 3.3894851 7.182825 -13.822619 -8.407253 18.942322 12.096252 -1.7700614 10.078049 -6.529615 -33.04336 14.605649 -8.311112 -17.956684 -7.1920094 -9.987782 -5.9907007 2.3848424 -0.44593763 12.039049 -1.2235533 -6.5286145 1.5622231 -0.95784575 7.938767 10.897041 15.049915 4.6055593 -4.4934115 10.10707 3.9307013 -2.7198656 -10.8879795 2.9766543 -4.1088037 -6.9770746 2.2544017 -1.3795968 7.995553 0.9591911 3.0935473 24.60572 11.278701 -2.3993988 10.322885 4.5005736 10.489189 3.4304795 -10.105992 3.718496 -5.11956 -2.675971 -1.7014153 -9.284642 -2.515764 4.567235 -4.387668 -2.1719964 4.447157 5.5896997 -3.8734994 -1.6746424 5.79184 1.8019296 -6.620633 4.5932045 -2.5586522 -9.639924 -19.709063 21.586695 7.4903817 9.159443 -4.853038 -11.481829 -3.4638646 1.961505 5.6237116 -1.6072915 6.6877575 -0.35724276 16.398016 -8.393393 -2.4720333 -8.79047 -1.8270284 0.34359843 2.987033 -3.487313 8.510504 4.0801353 -4.508962 -1.6470807 7.1783466 -8.758793 -18.438967 -2.3201506 13.440027 5.2917385 -0.88292134 -1.1612157 4.991698 0.8117564 -10.484903 3.7429578 2.3495004 -2.5215569 20.334438 -11.860602 -4.5581565 1.0911325 12.066182 13.943052 14.156038 2.6023188 -16.084515 -6.2510304 12.437642 -22.348223 16.811808 12.026373 -16.702362 7.628318 0.67762893 4.360442 -16.987066 10.754973 29.815327 11.290715 3.329 -7.7116084 16.112518 19.413525 -11.741957 -2.4607596 1.6813774 8.300333 28.873034 -12.384111 -9.069947 12.369849 -16.222376 2.8329868 18.115086 -0.5248524 -23.145967 5.2839937 -5.003319 9.704667 21.378855 8.42646 14.347299 -11.8654175 -15.876233 2.178854 -8.693131 -3.993012 15.666563 -5.0887113 33.75996 9.499676 -7.7132916 -4.2241554 5.948802 10.709097 13.512512 -6.6270456 0.15548773 0.88026035 14.480686 10.503156 -5.899556 3.9108622 -6.2311716 -1.1393855 -17.8619 -3.9333227 4.943723 -6.0201507 -2.0099669 -2.753763 1.7550795 0.23078373 10.314919 2.9150789 3.0840774 7.156371 -7.607622 5.9551835 4.815557 -1.5166214 -0.6304622 -1.5851079 3.6815429 -8.591199 7.6235757 12.861408 2.5288994 -1.4375013 -5.77435 -1.8869368 3.6596427 8.09625 -0.06341767 5.2413282 -6.8277583 -2.9655359 0.21915968 6.874979 -2.4627538 6.3235393 3.4293993 -9.778612 0.1684833 -10.460552 -5.520525 5.660447 -8.220075 -10.235476 0.7412284 -2.283112 6.74799 -4.0591283 4.123881 10.859354 6.4080343 -0.36471662 -7.849426 -0.8134886 7.595348 1.2410625 -10.431204 -7.3445992 -2.7742531 -10.344312 -7.3302126 -0.659481 10.365572 0.4549405 4.8827615 -6.487148 -4.4200244 0.5367524 4.1910524 9.704833 -0.7371955 5.392132 2.6856656 6.449533 2.2740533 -18.162313 -4.2681565 -3.8282955 -6.354409 -10.374784 -2.5362234 5.6420913 -6.946423 -3.5549395 5.5047746 3.6721578 7.612952 4.406115 4.932271 -2.0057113 -0.67457294 12.616295 22.806103 11.433575 4.4439993 -0.6556051 8.558249 3.4084547 -7.747171 -10.599008 -3.920473 5.7277827 15.425683 -12.310613 -1.8260307 -4.658283 18.228104 5.800728 2.366815 -3.045839 21.563177 -3.5909376 7.2772193 -15.272727 0.9440894 -6.305799 8.794628 7.0442033	Delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside.
5312887	1.2688435 2.51857 0.69939536 -3.2930045 -0.17789915 -3.3480616 -1.1607993 3.3870077 -3.6060665 2.5720167 2.4401376 -5.254212 1.116959 -2.7932577 -1.436355 -2.955978 -0.13967821 2.389939 -5.3318586 0.085007966 -2.871208 -3.5556264 0.108088836 -7.7972136 -1.3229445 3.854349 1.1202468 4.3937836 -3.5251102 -4.287531 -0.6235389 -3.0268652 0.25256416 4.183223 2.8453972 3.927909 -2.4907057 7.5607486 -0.15529262 6.231023 -2.2188542 -3.2313912 0.29290545 -1.0854235 -5.993443 0.62094456 -1.2511963 1.7780976 -1.044435 3.3629258 4.459508 2.2107956 2.6144114 3.8783107 2.893201 -2.6000428 1.1193379 -1.3612945 0.8312035 -1.5328621 -0.69014347 -6.1194563 0.8685054 6.4558687 1.412788 1.2192031 0.3279526 -0.5153645 2.0155406 -0.24902955 0.9987265 0.33812064 -3.7507305 2.3853335 -1.241839 -1.0799289 -1.3901174 1.995847 0.7269157 1.1657674 -3.9630773 -2.5889413 -0.020614102 4.2333145 1.9684027 -1.2587698 0.8359218 2.0104482 5.2854586 -2.5420318 1.3354062 3.759821 2.8533573 1.0693789 0.108495295 -0.15466535 1.699457 -1.3300279 1.4536452 2.6313746 2.9626346 1.7136214 -3.416549 -1.183926 -4.557654 2.3169613 -0.09014822 0.6589423 1.4350575 5.311084 -1.5828226 2.3635075 -4.969805 -1.064527 0.6165409 -0.443329 0.71183634 3.3082974 3.0561051 5.120361 4.7931933 1.629988 -3.6217945 -1.2160095 1.0844035 -6.4164443 4.611341 5.9015646 0.55711544 3.2730181 6.316459 -2.8565528 -3.8278852 2.7780979 4.3110814 -0.61844206 2.2188725 1.603242 8.87088 0.22605519 -3.3178482 0.7147114 -0.74945503 3.6560311 6.668885 -8.9668865 -3.338157 5.4814005 -3.3364637 1.7160734 1.2464075 -0.44157386 -4.466992 1.2857829 -1.8908165 2.0162559 5.1824503 5.3255982 7.9659243 -0.6265944 -7.056753 1.6313577 -2.73396 -4.316661 3.503201 -1.0017914 4.9717436 5.6408963 -3.7724197 3.4373815 1.9536209 4.935909 0.3204409 0.93014115 -1.1412896 -0.2646038 8.020992 4.186659 -6.4475527 -7.5885167 1.9833202 -0.30334133 -4.0562663 1.2354313 4.189195 2.3827667 -2.911461 0.6283897 2.4331696 4.193745 2.2887437 6.953959 -0.11920184 -0.722933 -1.1298938 0.9866018 1.8913498 3.9110591 2.747815 0.29279104 -5.119494 -0.95173424 1.5670218 3.1321263 -0.29169968 -4.2312684 1.7207806 0.56319296 1.2806411 1.7586932 -1.4883461 0.19159043 3.40322 -4.674209 2.633911 -0.92028105 -5.1219044 -2.0380864 5.4499173 -1.7856538 -1.8046862 4.2792873 -4.0745015 3.3509073 -10.2405615 1.7043247 -2.4411364 1.4879816 -3.869977 3.6873188 0.40614903 1.7685091 -4.0986013 -2.966276 0.5671313 0.9074512 5.752568 -0.4234616 -2.8810818 0.09390566 -0.38168466 -0.86041284 1.3266374 -0.6789563 1.3673624 -0.75047135 1.3891395 -1.0385659 -3.0585716 2.9755151 4.362328 -0.20689465 -1.6297665 1.5800371 0.25006267 -1.3486472 3.8066428 -3.584831 -3.0211906 -3.0974078 0.7890018 -4.7274866 -0.9373653 -2.9312563 2.0147152 0.40606087 1.168808 -3.62849 4.0653014 -2.3955026 -3.114162 -1.2391777 1.9742963 2.6325002 0.6197075 4.275654 -2.9664493 -2.3570147 2.3923726 -2.1977851 -3.602798 0.033430584 -0.3384275 -1.9987056 3.874378 1.4402262 1.4741385 -0.09705822 3.1367455 2.7074718 6.164226 0.71074665 3.1989698 -0.4932211 1.4715314 -4.4053597 3.3092575 -0.43709177 3.6135883 3.5228035	2-oxododecanoic acid is an oxo fatty acid that is dodecanoic acid (lauric acid) which is substituted at position 2 by an oxo group. It is an oxo fatty acid, a ketone, a 2-oxo monocarboxylic acid and a medium-chain fatty acid. It is a conjugate acid of a 2-oxododecanoate. It is a tautomer of a 2-hydroxydodec-2-enoic acid.
938	-1.8682258 2.5531533 -1.6302207 -1.3720753 0.3885677 -3.4882042 -3.493659 2.168664 -1.1005282 1.341274 1.1787437 -2.0378044 0.5072675 1.7443377 1.8465149 -0.6492512 0.4278627 0.71151114 -3.40289 2.0860882 -2.2529178 -0.8567538 -0.006262267 -2.745256 -0.17045076 -0.39055207 -0.8721474 2.4880233 -1.5414562 -2.883863 -0.34916493 -0.70491546 1.9228295 1.8267504 -0.30134735 2.28843 2.3518136 0.9169808 0.5990852 0.78052074 -2.06099 2.0743506 1.1340859 -1.0321507 -1.758119 -0.9782872 2.901297 -1.3078079 -1.185858 0.97624147 2.9763258 -0.2303659 1.7981231 1.3498005 -0.49620324 -0.4180991 -1.518607 -1.9173086 -1.8330517 -0.2680753 0.40440607 -1.60207 0.58048517 1.2248412 -1.6509781 1.12465 -0.32456517 -0.254054 -0.06343073 0.8937081 0.035416126 1.8802578 -1.5612901 -0.36272818 -1.5854322 0.11812806 -2.8708794 1.1295522 1.7037601 2.8430195 1.1482961 -1.1133868 1.2735337 0.117685474 -1.0450113 -0.8103584 0.6933494 -0.7058492 2.3147967 0.036249474 -1.7392392 -2.267755 -0.053288355 1.0995235 0.30422664 -0.110551685 -0.32183498 0.022494964 -3.1172824 -1.3386178 -1.6521302 -1.0270877 -1.8145866 -2.0748894 0.9666165 0.061006814 -0.50696695 -1.6987247 -0.41563255 0.7218204 0.062313862 -2.2670252 -1.7168607 -1.7987131 2.259579 -1.583874 2.464232 2.3009338 1.2158953 2.2767475 0.40310484 -1.1019971 -2.3532495 -0.7203939 2.984406 -1.7686607 3.0661795 2.3110247 1.042215 0.060445126 1.9161768 1.7966611 -3.678954 0.88527375 3.002891 1.6588206 -1.0245731 -2.6735365 2.1775866 2.7778625 -0.3163769 0.43435657 -0.08966544 1.3657593 3.812443 -4.678641 -0.6360283 0.6559931 -3.3749418 1.2715157 3.6108425 -1.9721099 -4.5481257 0.40210196 0.47090155 -0.37600908 2.1495454 -0.27285194 1.4238671 -3.1028478 -0.56520426 -0.22890936 -1.5535495 -0.9243822 1.2876115 -3.1151834 4.891005 0.94245857 -1.8314683 -1.3780308 -0.2234408 -1.8921932 3.507284 -0.19011688 1.064433 -1.7558079 1.9356381 0.5167121 -1.581445 -0.6116933 2.8410938 -0.9661739 -2.5279882 -0.50485235 2.6710992 0.14931776 -3.1903734 1.1456375 -1.1994537 0.12740156 5.1813197 -0.66129035 0.04942792 -0.70107675 -2.2937179 -1.4766088 1.5589198 -0.47822303 0.0197167 -1.3317177 -0.09346766 -3.47065 0.18198906 2.2477922 -1.0050025 1.9282207 1.831192 -0.30922782 3.729517 2.7271514 0.27383167 3.1562946 1.4556228 1.3800429 2.7446294 0.3818249 -1.8362123 0.7756251 0.5327681 -1.1064627 1.0871413 -3.1919613 -4.1561418 -0.7840108 -2.825107 0.73769546 1.7452049 -0.2978072 0.6024531 -1.4741399 -0.62583166 3.839598 0.34639066 -1.2416898 -0.2024917 1.3881252 -1.2205236 0.31406268 0.3314254 -0.08315482 -0.16105898 -1.9237978 -2.5253496 0.6331942 -0.026425242 -2.0539267 2.9590526 0.88789064 -2.6037478 0.08834872 2.1703372 1.9950677 1.5498207 -0.90843964 -2.0205605 0.86106837 2.140434 -2.2604685 -0.028051823 -2.1150882 -1.1304194 -0.7896254 -2.2210808 1.3328767 -2.6607547 -1.1561642 -1.0168165 0.032382518 0.60465896 1.3151017 0.28747416 -0.0021522045 1.7978314 4.215478 4.522121 -2.2620566 1.0556173 1.4279017 -1.3847594 0.2643498 -1.9718243 -2.0576124 -0.52613974 2.4512634 1.7888238 -2.0595148 1.7179881 -0.8687167 0.35406595 -0.870979 2.7029653 0.7648313 1.8687947 -1.306809 0.2161687 -1.8194057 0.87972295 -0.15621349 1.4338119 2.1992764	Nicotinic acid is a pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group. It has a role as an antidote, an antilipemic drug, a vasodilator agent, a metabolite, a B vitamin, an EC 3.5.1.19 (nicotinamidase) inhibitor, an Escherichia coli metabolite and a mouse metabolite. It is a pyridinemonocarboxylic acid and a pyridine alkaloid. It is a conjugate acid of a nicotinate.
23724599	15.124597 9.097095 3.1630707 -12.199015 -12.323541 -9.228005 -15.098511 1.813467 -13.621377 18.146923 29.327108 -10.17711 16.744658 13.493231 10.090725 -12.516699 20.461035 0.16375366 -21.24026 4.946301 -0.45511925 -11.695524 -5.4967585 -14.570779 -17.02791 0.57935107 16.282427 32.94124 -7.330593 -16.036432 -3.22489 3.0342429 -4.670551 8.126933 26.217566 9.792989 9.513369 -0.4246801 4.0745506 3.9279299 6.465486 -1.1238658 6.1338453 -8.531224 -0.95205426 8.981509 0.67699695 -5.4363008 -1.6873311 -4.4904113 14.836824 2.2669678 1.2880702 5.634946 -0.17390355 4.095066 -7.0633926 4.9710655 3.373522 -7.1251945 11.499579 -3.866791 -3.3015149 15.572325 -3.0693173 4.104278 5.9809403 3.8227494 10.371113 -15.267168 13.31697 0.7290206 -21.538837 -1.8922589 -5.1613455 -2.7249024 -16.42864 14.694527 11.716755 9.838798 -7.31411 1.5563956 0.13606538 19.838762 1.8314741 -4.1326413 -10.536996 -10.131504 15.79307 -5.9837627 2.0080173 -0.6696672 11.007775 5.425101 -2.9609954 4.502025 1.1122615 0.7287934 -6.1741853 2.1228645 9.693377 -10.357968 -7.514293 -1.4577862 -2.8994668 10.158729 -6.5753164 -2.5480757 7.143204 7.349972 -6.163265 4.15726 -20.84158 -16.86594 0.57467866 -7.5820103 -9.99757 12.258907 8.303349 19.416264 13.107247 -3.602687 18.690878 0.72332186 10.893478 -24.552813 14.695126 10.391695 -4.746471 15.068799 3.4732454 -5.34943 -18.528942 6.91645 10.559695 -4.9258814 -1.0746045 -1.6050286 23.739344 16.204725 -4.27136 0.21505469 3.74714 9.684659 10.436194 -33.68735 -13.305791 11.035601 -7.8946085 -7.3341327 -12.574489 -4.0100145 -16.926552 11.402465 11.171732 -10.511401 -8.5367155 13.0643015 19.423197 -9.512339 -11.585012 14.333666 0.98827446 -9.745345 4.61201 5.6870294 4.358745 20.98291 -9.145003 -2.0676243 0.16119646 22.901438 -3.7028024 10.853918 -8.055567 0.40820813 12.491464 10.395498 -4.3422794 -0.43511838 6.2934055 -2.5851297 -16.47597 -3.4952853 1.2282233 -0.2029424 -17.075333 3.1939442 -5.8587303 0.7587764 8.363291 13.365944 10.367087 -8.20552 15.743158 13.107379 18.334154 -10.397097 11.210673 9.185925 9.7297325 5.18679 1.4424766 4.3753595 -6.001537 -3.858275 6.641305 -12.34231 11.172228 -6.5848927 -0.8473309 8.144348 9.445856 -5.595163 10.341923 -4.6898417 4.719067 -9.317755 4.414245 3.6054275 5.3645306 10.225113 -11.937255 1.2478894 -11.108284 7.48348 -3.677518 2.5496514 3.3816667 9.747852 1.7641463 8.816675 3.92469 -8.559192 1.9018945 -7.2240195 -3.8207335 -11.668984 -9.263667 -19.57874 -7.735529 2.8590624 -1.0690174 -7.389696 -4.752727 13.026155 -6.0710187 4.294583 -8.992406 9.212324 4.2870793 8.124355 2.7467453 2.153738 -0.57052445 -5.919007 9.776492 0.38588053 -4.760652 -7.8730354 -1.4394495 -5.467271 -13.072523 -3.7370174 -8.594139 9.994438 15.543514 3.7309206 10.086423 -2.6880019 -5.640947 -8.0125475 2.0220597 9.280838 -8.088018 5.627299 -2.6016707 14.505877 4.1439767 -3.690458 -22.133532 18.449503 -9.320152 0.6781883 2.7609072 3.4918146 -4.4991164 1.005735 11.070382 15.268642 8.592795 6.644673 3.91169 2.8759253 -6.448081 -8.066726 -1.160925 8.599484 5.1966085 4.858447	1'-hydroxytorulene is a carotenol that is (3'E)-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene which carries a hydroxy group at position 1'. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a hydride of a torulene.
135885217	7.192753 7.7948723 -5.085894 -5.3905106 -2.6545384 -10.910932 -12.155343 10.7009945 -5.829662 10.3022375 19.866661 -16.911448 0.94085836 20.164333 9.940811 -11.24803 12.097308 3.88469 -18.357386 6.8383274 -13.002696 -7.0705175 -7.7490754 -12.77381 -3.6032255 1.3375416 2.23669 21.508732 -12.762089 -10.199299 -3.3009958 -3.712733 2.7235622 15.359689 7.8283362 9.194154 3.2240226 8.636953 -1.8923924 -1.1532707 -4.912515 -3.8874438 10.447329 -6.674533 -6.613959 1.5077416 14.346949 -9.896647 -5.753396 4.922131 10.082374 1.0652508 9.805305 10.070887 -4.9718757 8.220924 -10.230214 -1.3012954 -4.362584 -5.498819 9.150765 -5.648392 -6.0816483 6.406099 -3.1065943 0.3878588 3.1307056 4.5837836 0.9762252 -0.76638496 6.4201646 -4.188445 -4.738205 -1.8180737 -0.3429721 -7.2878814 -9.7460165 19.973818 19.639503 17.26372 2.4847393 -7.8507466 -3.0029826 12.78995 1.4669881 -4.7622476 -6.0999904 -1.7198205 22.475367 -7.6526036 0.36953235 -5.8692455 -2.9193184 0.3277802 -1.9238138 10.545724 5.949127 -1.2130424 -9.493148 8.377797 -5.2286925 -10.460886 -13.453553 2.620029 -0.36981148 6.1954255 -4.6723204 -7.786862 5.5483274 9.493957 -16.916245 2.7097952 -6.137825 -10.824128 9.118054 -0.37970564 -0.08147937 -0.5658822 3.356689 24.654568 12.447583 -2.263658 -6.4218936 -5.1420217 13.7239895 -18.571392 17.82588 7.8061633 1.0767874 14.155602 10.0724535 -6.695804 -14.515835 3.895246 14.623456 3.185296 6.4704075 -2.4152803 12.367639 14.070594 -12.283451 0.44730896 5.701819 7.2692447 15.874286 -12.621324 -16.37946 12.501397 -7.5668344 -0.7442668 7.635797 -11.928239 -15.102244 0.83827686 -2.705063 -2.4253469 3.458651 4.4600973 9.998123 -5.743665 -2.7446814 4.521895 -13.384639 -4.3900824 5.244099 -5.427182 14.258196 10.17056 -7.741924 -3.7920144 4.333612 7.3344336 6.5396056 -1.8812704 -0.033607334 0.650683 10.377521 9.196556 -9.461324 1.5254451 9.689919 4.462424 -13.837325 -4.9763937 7.114516 2.222006 -11.594242 8.013198 -1.1824533 5.5517917 16.92295 10.252239 6.3646684 -0.49189293 -4.280718 -1.9622469 9.330975 -3.6278343 2.7309234 -0.07272233 3.326937 -14.516736 8.920576 9.074079 0.42504296 6.6770773 1.8051739 -7.7555585 9.306142 7.262153 -4.8361316 11.020522 2.5341117 -1.1700199 13.041334 -3.2192862 0.5968877 -5.675805 -1.9540572 1.095062 6.3399725 -8.646416 -14.5263195 -2.5222595 -10.892468 -7.899701 4.8386755 -3.9336224 7.017538 0.10956906 2.8487144 13.80559 6.6404037 -3.987274 1.6614182 0.19095162 2.9850936 0.5418497 -2.7873812 -10.093131 -1.8549316 -12.33339 -11.587411 0.46749294 -6.9328756 3.267829 14.432839 1.7098693 -9.769052 2.7695842 7.687632 15.135105 11.867946 -0.006403545 -9.680139 -2.5233977 8.804524 -5.7671523 -1.9593829 -16.134834 0.86432475 -7.1485214 -7.593919 5.6888323 -11.177052 -3.6733012 3.1052792 1.8150995 7.8558583 7.645558 2.731586 -5.281728 3.0795333 24.284369 14.190531 -3.8157449 0.19926298 9.194005 0.39153725 -9.355593 -21.730492 -6.640933 -12.487964 9.147616 15.911809 -8.773492 1.798984 -1.5702913 16.935593 7.272544 13.658133 0.9177459 16.72553 -3.2892003 2.1128361 -12.184704 2.362362 3.986941 8.288736 8.729539	DY-636(1-) is an anionic C3 cyanine-type compound having indoleinine and tetrahydropyrano[2,3-f]pyrido[3,2,1-ij]quinoline substituents at either end. It has a role as a fluorochrome.
136630907	-4.2744026 6.3557105 -4.25213 -0.82430756 2.2064824 -9.842368 -5.571276 3.6416423 -2.2585845 -0.960894 3.554586 -6.9619555 3.3855686 12.31688 7.09041 -1.5715306 5.4095354 3.6666162 -12.223367 7.3370967 -5.0941887 -4.8472724 1.7103832 -8.530572 0.57011974 -2.4208758 -0.99892 7.676685 -3.9478524 -4.2120786 -4.2167053 -0.9459876 6.1251693 4.4784207 1.413026 7.339006 1.9753877 3.7186713 0.37216672 0.061650917 0.7600645 2.303324 0.024750397 -7.704354 0.45859873 -2.184828 9.7947 -2.5367484 1.6192211 4.6873417 6.7501354 -0.721229 3.413549 5.8793697 -3.6538305 -2.653816 -6.1156874 -7.781386 -5.636314 -0.48482454 -5.0677447 1.1750067 -1.3502978 1.6843809 -4.4271703 2.9631135 -3.3664882 3.5335832 -3.107165 3.5319953 3.361792 4.055667 -2.1036608 -2.978045 -3.2594085 -3.7355385 -7.9206085 9.19051 10.203878 13.26351 3.8482533 -4.7495837 1.5864853 2.5830455 -3.5224628 -0.35760677 2.3479993 -3.220002 7.17457 -3.3348963 -2.799 -5.581618 -1.7787825 1.5256295 1.7606177 2.6359544 -1.6368346 -1.0622021 -10.099198 0.15673065 -3.6302352 -7.1947575 -9.6294 -4.2796526 8.600104 -0.46736878 2.2111392 -5.586246 -0.041535787 0.92292315 -1.4416108 -6.9696217 -5.1879826 -2.1858582 10.736828 -7.1259236 6.631159 -0.24223022 2.7782454 10.718165 4.5580916 -1.364315 -10.5074215 -2.8227975 12.317132 -7.325521 7.601002 6.0449424 0.059751987 3.611061 7.9994855 -0.8625528 -12.627652 1.3001584 13.348514 6.1389627 -3.350135 -9.55407 4.866838 12.540901 -5.532343 -2.8071716 -0.34413388 7.85246 13.553266 -6.721756 -2.1321504 0.7025518 -9.334136 4.2692986 11.124652 -2.6872494 -21.868418 2.1021452 -1.4079858 -1.4552248 9.075988 -0.63046414 -0.11142342 -12.36568 -0.76818335 1.9874846 -4.705359 -4.688574 7.8795533 -7.6961813 11.7945 4.140976 -2.3693073 -5.419649 -4.4405985 -1.899125 8.756071 -4.4941583 5.246974 -3.64977 4.129995 0.48852473 -2.9949543 2.76402 10.922158 -4.153019 -6.5994024 -3.4073453 7.8822894 -5.5106287 -11.044571 5.748419 -1.5604316 -0.690161 12.559841 -1.0314897 -0.20007503 -2.1721475 -10.447883 -0.9352663 7.9151497 -3.843317 -2.9178283 -3.6424124 3.2038631 -13.864102 4.7992735 2.279844 -1.0369617 3.170701 1.6300842 -3.4485743 9.025274 3.751352 -0.8710517 13.607875 1.6788098 0.67882216 11.587868 0.7689698 -1.9244704 4.1595244 -2.3229704 -4.217277 1.8268393 -11.0606 -7.420815 -4.902856 -10.921164 -0.948558 7.178534 -5.766998 4.1862316 -6.9559164 1.9462324 10.387675 3.9893668 -2.888938 -4.010053 -1.2538738 -1.2552744 0.98453754 2.8956854 -1.5442189 3.3620408 -9.534697 -7.0913196 -0.1881812 0.4614375 -6.293373 4.8833146 1.3484321 -3.1019514 4.4978666 5.214381 7.067191 3.1581237 0.04256283 -6.1470556 -0.24322878 5.613724 -9.51549 3.1344707 -8.347263 -0.5955643 -6.0688024 -10.877971 4.311166 -12.295592 0.33474815 0.18612315 1.1348901 1.5125744 3.623274 3.5751364 -0.62309635 0.51759696 15.062911 12.175665 -4.8287644 6.4342413 6.5123878 -0.015731279 -4.328512 -9.782333 -10.158135 -6.437224 8.675055 5.294939 -7.742109 4.135621 0.14646222 8.784636 -1.9686015 1.6283629 1.2014812 9.705709 -4.033685 2.2506106 -3.8819714 2.6447728 -0.7648324 4.080119 5.2565	Violaceinic acid is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by a 5-hydroxyindol-3-yl group. It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a monocarboxylic acid and a pyrrolecarboxylic acid. It is a conjugate acid of a violaceinate.
90659897	6.702455 22.818016 5.8682175 -10.689518 7.6335664 -26.549229 -4.0327134 18.235153 2.5061166 16.11001 17.525442 -18.009695 -0.36469752 7.578406 5.356018 -10.541013 7.770117 3.6510496 -38.28975 13.974675 -21.369543 -19.006933 -19.45517 -24.249565 -17.951 12.444729 4.82611 23.731667 -10.558051 -16.734838 0.5606215 -2.8142557 3.363665 18.923323 24.813057 11.302137 0.68510944 27.59062 -1.475488 6.8983583 -13.02254 -5.601117 -5.440866 -8.673739 -25.344168 0.9606564 5.730283 2.8918774 -3.101496 14.12169 23.602634 2.1095207 16.280855 14.2210655 20.391193 -10.419194 2.5862787 -0.8270315 -7.03634 -15.741474 3.3339746 -18.416903 11.318195 24.16279 -1.281238 -1.1382585 5.0346613 0.9507884 7.5889106 0.8425821 1.2411686 6.415949 -22.862137 12.95472 -1.9005 3.3391452 -18.138123 14.265232 6.918537 6.605215 -12.390341 -10.137759 -0.14265661 13.316043 3.0594547 -2.1594684 13.899031 8.050953 23.841208 -14.982479 -3.0173812 2.093143 12.78828 2.191525 -5.900114 -2.496902 14.664683 -2.397659 8.946395 8.178517 13.3748865 12.132259 -15.651214 -2.3039634 -6.476128 1.5666515 2.803912 1.8295022 11.417512 26.897076 -20.777422 0.06660515 -17.481691 -4.4707146 14.164624 -3.7763302 -5.116282 4.749023 16.404045 20.706755 25.174417 1.6685678 -28.291632 0.027650326 14.123511 -31.814045 32.611088 21.942535 -4.9504933 25.28055 20.161507 -4.700255 -19.682993 21.110207 31.538656 -1.9838867 10.935602 1.7775121 35.685814 16.672112 -6.4748335 -3.931467 6.212334 19.821173 33.93692 -32.669834 -11.118808 33.432858 -30.496578 4.7716136 18.418392 -0.6004861 -28.148832 6.2960553 -11.277028 9.007138 23.176544 27.426882 34.218487 -12.610342 -21.152945 3.0614703 -25.671227 -14.134676 13.956356 -9.50098 33.116062 18.324284 -17.907045 2.9262795 9.243683 16.34137 11.746791 -6.0690627 -0.13475487 -6.5793204 32.912056 11.910139 -10.406126 -11.199465 1.7479559 -2.0285065 -9.632974 -1.1519642 20.094961 4.9850407 -2.5670943 -4.735463 6.145891 3.7878008 16.989588 19.901773 1.5024463 -5.1595984 -4.8975625 10.375443 3.8533757 1.0565598 1.3628691 -0.48000255 -11.954812 -10.5659485 15.198738 17.85975 4.7314053 -2.6675673 2.486624 -4.3428397 12.107805 12.491263 1.7797331 5.3557057 3.8934226 -3.940944 1.8829968 9.869091 -9.892628 7.244459 18.85849 -4.70605 -6.1420517 -3.93217 -11.618282 11.800318 -28.249256 -8.441169 -9.882795 2.1841443 -1.9830681 2.9893599 0.053357266 13.145376 -10.232164 -7.495465 -1.0180001 1.9327587 25.183485 -3.7709458 -6.8701043 -5.34927 4.483999 -2.627657 0.0536266 -7.0532966 13.825996 1.2695925 2.2867498 -10.701484 -6.5127506 5.545685 19.009722 6.872206 4.634659 2.7779818 -0.65421844 5.2455997 9.269439 -26.173473 -11.141373 -6.051556 -2.694549 -13.8258705 -5.423823 -4.797817 9.753866 -4.047265 10.892148 -1.5823531 14.055914 -8.900957 -4.651536 3.9103749 13.16296 -0.957474 22.009684 15.453866 -6.0632906 -15.817536 4.9416833 -1.4783427 -2.6048286 -5.8389773 -10.180869 -1.6963965 18.222279 -7.2945123 0.43748638 -7.338882 14.3417015 0.14538357 18.194769 -3.0842397 18.188025 -5.2298594 5.500417 -20.585875 2.1768641 8.344255 9.602035 10.409081	(11Z)-18-hydroxyoctadecenoyl-CoA is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-18-hydroxyoctadecenoic acid. It is a long-chain fatty acyl-CoA, an omega-hydroxy fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-18-hydroxyoctadecenoyl-CoA(4-).
2826719	-0.53449374 1.378353 -0.3029657 -3.289391 0.6010812 -4.096361 -2.4807928 2.8595684 -1.8626759 1.1985711 3.5878475 -6.137209 1.9019988 4.3430057 3.3088598 -1.0340114 2.7548056 1.1269373 -7.2729735 2.4186463 -2.828344 -5.4466395 1.0910234 -7.023719 1.1405281 0.83462125 0.55804807 4.802214 -3.3335867 -2.6219783 -0.11637953 -2.054286 1.6527947 4.0297213 1.2833204 3.9185774 -0.1337583 4.0230746 -0.07697819 1.5366488 -2.624943 -1.0602331 0.6701129 -4.1633453 -1.5732418 -0.074628025 3.2178123 -0.5809446 0.7534495 5.5578227 4.090754 1.0604157 1.8414959 3.4988148 -0.2934928 -0.09977773 -2.9014616 -2.4902263 -0.75045705 -1.6438386 -2.1388433 -4.495549 0.29734522 3.7584627 0.78847724 -0.00750573 0.25687486 0.23266841 -0.42725462 2.4180398 2.58666 -0.45269117 -2.4005163 0.28896993 -2.0397964 -2.4770737 -3.6091666 5.3805003 4.4727645 3.8195987 -0.31910264 -2.521546 -0.21690466 1.6985074 1.1387064 -0.9194733 -0.12908256 -0.27919883 6.7285156 -2.1970637 0.13634466 -0.19303751 0.6686802 0.123706624 1.1892444 0.86728615 1.4311832 0.33098474 -2.3625407 1.2047788 1.7253113 -2.8127072 -5.306308 -1.1807463 0.07171931 1.4219471 0.021722324 -1.519936 0.9736273 0.75720906 -2.2059348 -0.3305846 -2.9689066 -1.1298231 2.8393295 -2.5337095 2.0463026 0.8466387 2.084562 6.054161 4.1089087 0.45220637 -3.597899 -1.8333193 4.0233145 -5.148272 3.907493 4.7045765 -1.1013542 2.1497734 4.523782 -0.092864275 -6.219928 0.87232023 6.8487124 2.7244384 -0.15166652 -0.5804295 7.1585073 4.21287 -3.7406542 -0.38042808 -2.0875154 2.3746915 6.756263 -7.8370056 -2.4094527 1.9191803 -4.952616 2.1313963 3.89438 -1.5809155 -8.430436 1.8328072 -2.4992063 1.9528996 5.4448028 2.8603008 2.9454105 -3.874024 -4.2299113 0.05529481 -1.4889168 -3.4492505 5.21739 -2.1644301 6.483034 3.7207358 -2.397805 -0.58403385 0.9612151 3.6735876 3.5246148 -0.38412166 -0.10686874 -0.2148991 5.654098 2.7682831 -4.110273 -1.455132 3.5323398 -1.464479 -5.7447486 -1.0024676 4.072181 -0.40853906 -3.4697278 1.4096622 0.51349074 3.2173793 3.3729653 3.030819 -0.08164853 0.49522203 -3.7528307 -0.40978968 1.9485469 -0.0343194 0.440981 -1.2504361 -1.1592056 -4.1705103 1.5212525 2.3663802 -2.2768004 -2.031766 0.66634667 -1.417222 2.813539 2.2362602 -1.4255539 3.084106 1.6082864 -2.3126163 2.8401852 -0.42758018 -3.0544305 0.7554146 2.60081 -2.7968826 -0.4454545 -0.48280907 -4.996313 1.777014 -7.286622 0.085497595 0.9362542 -0.52198875 -0.96815103 -1.9249341 2.2421782 4.706089 -0.4761304 -2.8567739 -1.2982837 0.5055223 1.3723131 0.6304377 -0.492469 -0.8426542 0.3789509 -2.4127998 -1.3210105 0.05781889 1.9579343 -1.307776 2.391583 -0.34950644 -1.7599508 1.9716283 2.7737613 3.132743 0.23579833 0.97100794 -1.6333455 -1.7561706 3.1233249 -4.14544 -0.53233445 -4.343936 0.32025197 -4.357534 -3.350432 0.5357135 -2.6750295 0.15890257 1.3620774 -0.7154198 2.0787268 1.3133198 0.6016765 -1.6264879 1.0478897 6.62012 3.796639 0.10487054 0.42476636 1.7390225 1.8228238 -1.3486282 -4.558396 -2.5403194 -2.0809438 1.9988627 4.923134 -1.9615389 2.8170817 -0.53246343 4.1737585 1.2924799 3.2402244 0.4467235 4.0929523 -1.401043 0.99270266 -4.5186896 2.6151662 -1.8539634 2.6239974 3.5252392	Olivetolic acid is a member of the class of benzoic acids that is salicylic acid in which the hydrogens ortho- and para- to the carboxy group are replaced by a pentyl and a hydroxy group, respectively. It has a role as a metabolite. It is a monocarboxylic acid, a member of benzoic acids, a member of resorcinols and a polyketide. It derives from an olivetol. It is a conjugate acid of an olivetolate.
136630906	-3.8732502 7.077723 -4.2641354 -0.96943897 1.4761397 -9.62362 -6.1235094 3.8826509 -2.061629 -0.46922526 3.7512536 -7.1366897 2.912316 11.852706 6.3445773 -2.2032256 4.9900465 3.4098098 -11.739358 6.920538 -5.5716558 -4.4996037 1.3094624 -8.207385 -0.18160573 -2.2971568 -1.133205 7.3528748 -3.9627001 -4.783432 -4.5433917 -0.7922094 6.438534 4.1318645 1.5551087 7.6958294 1.6242476 3.7941988 0.3887532 0.99950993 0.7293368 1.8883443 -0.30457813 -7.5964594 0.9629102 -1.4651883 9.88025 -2.9334543 0.81478584 3.35447 6.985666 -1.2442424 3.759856 6.3591037 -3.229248 -3.3344421 -5.800124 -8.312459 -6.1168976 -0.10731051 -4.414097 1.4580145 -2.0250514 0.86131483 -4.433488 3.777104 -2.8839815 4.096053 -3.1108057 3.146153 3.2109616 3.7079573 -2.251589 -3.5898197 -3.517666 -3.4641497 -7.497488 8.33272 10.473622 13.274759 3.7299151 -5.3099327 1.6675428 2.3131795 -3.484897 -0.32105812 1.9653696 -2.33639 6.541095 -3.1935887 -3.1870167 -5.1011834 -1.8800247 0.9870222 1.6226354 2.9901748 -1.2549814 -1.5837693 -9.822304 0.5002461 -3.805743 -7.3758154 -9.364953 -4.4128823 8.147031 -1.1361736 2.6668963 -5.3701234 0.116782136 1.3555152 -1.0979036 -6.5875664 -5.165906 -2.4027965 11.055113 -6.5857778 6.504954 -0.33475685 3.1114743 10.582206 4.985794 -2.0777466 -10.472281 -2.5389977 11.964097 -7.1037703 7.711929 5.880375 0.5200482 3.2390578 8.2899065 -0.87787837 -12.571918 1.7726468 13.246637 6.439061 -3.0799565 -10.283478 4.585777 12.41843 -5.2796645 -2.8131597 -0.6628101 7.778683 13.145433 -6.5071664 -2.2497346 1.1652286 -8.641363 3.9990113 10.958361 -2.6346874 -21.731827 1.4956887 -1.1508812 -2.0972104 9.006361 -0.7403375 -0.37595385 -11.660525 -0.5578625 2.135412 -4.856456 -4.3790884 8.473845 -8.3825035 11.189594 4.0139127 -2.722527 -4.7559156 -4.439532 -2.4457214 8.613801 -4.8827777 5.2241626 -3.7491472 4.1902156 0.6799635 -2.2064633 2.213946 10.9276 -4.2384677 -6.3450584 -3.8462684 6.8812475 -5.7003527 -11.262212 6.3252563 -1.2141672 -1.309898 12.304746 -0.9024744 -0.4148793 -1.6971829 -10.563126 -1.236412 7.6527615 -4.0240874 -3.1021533 -3.6152134 2.776188 -13.801505 4.24463 2.4664052 -0.91037774 3.8286994 2.051242 -3.4561796 9.305038 3.808089 -1.4385415 14.003798 1.9687126 1.0694818 11.998509 0.37027806 -1.7946395 4.4228425 -2.1712222 -3.7547429 2.15874 -11.161237 -7.5860753 -4.8414683 -10.792978 -0.5863404 8.087089 -6.4636135 4.8058796 -7.4394875 1.4723066 10.332009 4.2568183 -2.7973533 -3.6630821 -1.8096285 -1.4538372 0.50361884 3.8101568 -0.8695073 3.7480364 -10.413965 -7.4174542 -0.078746594 0.3766764 -6.5186763 5.5966516 2.2255201 -3.164549 4.486583 5.217315 6.545917 4.015929 -0.17921941 -6.5521717 -0.33838838 5.7557106 -9.266976 3.7420442 -8.882846 -0.125156 -6.1097436 -10.409187 4.5290504 -12.221062 0.7434934 -0.33639374 1.2793698 1.5692204 3.518225 3.9185545 -0.26269895 1.2659982 15.257491 12.603379 -4.8089156 7.2049947 6.3715663 -0.33916155 -4.3779187 -9.857743 -10.352211 -6.66771 8.760191 5.229654 -7.917254 3.9576724 0.22495706 8.331249 -1.8476728 2.0085597 1.7358044 9.539653 -4.4823194 2.9133925 -3.5786443 2.2625687 0.5837664 4.25223 5.4565105	Violaceinate is a monocarboxylic acid anion that is the conjugate base of violaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a violaceinic acid.
6536347	-0.4659583 1.2836101 -0.5459659 -3.6509063 -2.1612487 -1.4041358 -1.8518424 0.8986059 -2.2718596 3.8037298 3.7739725 -2.883945 1.6000133 1.8339455 1.8706661 -2.688094 1.5628715 -1.0770309 -5.550236 -2.2929165 0.41682097 -2.523859 -1.9594371 -4.0099635 -1.5563495 -1.2980479 1.3946476 6.4361115 -1.6234818 -2.801957 -0.27032578 -0.6157055 0.2511379 0.46016932 4.488315 2.3315141 -0.35892758 2.3928516 0.6992943 -0.3204819 2.3470802 -1.3677647 -0.031006813 -3.014122 -2.9511828 1.3298048 0.24526607 1.0472779 0.48539504 3.7102554 3.0264452 -1.6137767 3.191879 3.6504803 2.0773833 -0.80679643 -0.74080944 -1.2413493 -0.74414384 -3.3818858 1.7742412 -2.551252 1.3787686 4.6215587 -2.609381 1.5638661 1.545502 -1.7583563 2.1633413 -0.40397263 2.3924336 1.362412 -4.5176506 0.8529271 -1.3274655 0.11318866 -2.5872114 2.0646517 1.3796167 -2.6024897 -2.5992067 -0.14785099 -1.6117105 2.2057772 1.8315022 -0.14299768 0.54664195 -1.6079463 2.7256758 -0.70244443 -0.96751106 0.8221365 3.6340132 0.46408135 0.120036915 -0.12859616 2.201333 0.3416272 1.173989 -0.9504592 1.6866226 -0.6365241 -3.1719868 -1.4218038 -2.180326 2.2260053 -0.31682998 0.57413256 2.17209 1.7559186 -1.7458738 0.5391023 -4.489201 -1.9928573 -0.51750445 -2.528263 -1.9509324 2.8183637 2.1471748 5.2452374 3.6072512 1.2194536 3.7310193 1.793607 0.6169798 -5.8153358 4.275167 3.701676 -1.3325413 3.6080346 2.2340007 -0.52854264 -4.993866 3.231795 4.227697 -0.11362394 -0.5048645 1.7795877 8.816838 4.6263413 -3.8156853 -0.2338683 -0.7260186 3.1267462 3.2982578 -9.6169405 -1.8400115 1.9224889 -5.4828224 1.7124265 -1.8322349 -0.37451142 -6.3258533 3.2191722 1.8753574 -0.5634169 2.7527044 5.163067 7.2068324 -2.8087566 -6.218705 1.1394991 -1.1159475 -4.3154073 1.3275528 0.0927775 1.5003903 4.507692 -3.2279248 1.4017613 1.9562103 5.2549915 -0.13486539 1.9109519 -2.6635337 -1.264134 5.515276 5.196257 -2.7830596 -2.8615222 -0.5508839 -0.11148582 -4.2052236 -0.14480191 3.4322605 0.68573016 -2.084169 0.27065158 0.112427875 0.40461817 1.0822775 5.1382885 2.1087046 -0.45528737 1.0121617 1.3811066 3.5358338 0.4474927 1.346264 2.464453 0.37197837 0.14098193 1.9073915 3.1290855 -0.23508982 -0.9596422 1.2007849 -2.536994 0.7842722 0.31554022 -2.6132643 1.4348658 0.33019516 -4.175277 1.7846992 -0.17988522 1.5439749 -0.67540365 2.5857139 -1.2090257 -0.35933158 3.9888463 -3.0869448 2.2369614 -4.895242 2.744103 -2.1001132 1.5366266 -0.24191399 0.99383366 0.7900696 1.034725 -1.9243627 -2.7234895 1.4920439 0.66441596 1.280445 -1.8779035 -3.2302356 -3.423169 -0.2640439 1.8965878 0.42480934 -1.5097716 -0.57428926 1.8582886 0.024122147 0.18639195 -2.0565617 3.2356975 1.7365187 0.38234204 0.22699651 0.6080595 1.4776794 -2.3049738 1.9095222 -2.246319 -1.9154528 -1.3013349 -1.0814257 -4.723729 -2.307239 -0.15123227 -0.11147794 3.399523 2.788545 1.8828684 2.576508 -0.60116476 -2.1563056 -1.3969322 1.3621405 2.337913 0.726561 2.847143 -0.14248624 0.99221635 2.3342137 0.14437462 -5.5071163 4.609631 -2.529736 -0.66693234 3.2594273 -1.2815537 -0.44142228 -0.34240046 4.8799715 3.5255692 3.6671114 1.5179024 3.2336788 0.79791826 -0.4698425 -4.2222652 0.33875176 1.3803706 1.4341723 1.2795352	Isogeraniol is a homoallylic alcohol that is 2,6-dimethylocta-2,5-diene in which a hydrogen of the methyl group at position 8 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a homoallylic alcohol, a primary alcohol and a monoterpenoid.
92023628	4.6609335 25.107113 12.45218 -2.755168 -3.4043195 -49.570923 0.10496114 -3.8672216 30.644173 16.078926 5.613341 -18.632278 -25.46945 30.103086 13.642201 -6.5381327 27.48705 -20.166367 -63.726856 32.562946 -15.528461 -40.034325 -34.7187 -10.212278 -31.238947 7.22811 3.7066734 25.790527 4.0753 -15.360563 7.5094166 -1.8095644 5.20767 26.10066 52.706047 -5.245928 -13.0824995 28.765623 2.5021257 -1.4121271 -34.356876 10.241778 8.13764 0.65610385 -7.8239512 -0.39610985 -2.422969 15.87089 -6.734079 51.77665 22.79762 -12.705045 23.728416 2.67104 35.459568 11.257881 -11.315518 30.314564 -10.675747 -4.610258 16.093605 -24.74313 -4.0176425 26.880009 -15.606005 -4.613414 9.044603 12.590911 0.36873925 -23.085033 -3.829857 11.980333 -24.62703 8.928952 7.127089 -18.570652 -37.662327 40.974796 -0.9529304 10.878082 -22.195456 -19.687391 -12.967442 14.799609 14.005951 -8.949564 24.896465 1.8624412 27.75206 -12.536684 3.683266 -2.9153385 -8.172156 8.024922 -5.5611525 -8.528944 18.228273 10.717724 -5.704087 -9.897644 24.521864 -10.525147 -38.91305 1.3552915 26.701576 17.536448 -4.9586 -4.207276 0.91749877 17.37339 -21.10796 21.29382 17.768576 -6.3217554 43.138123 -27.710926 -12.762512 6.139479 31.388384 25.173496 24.629217 12.179579 -34.219494 -11.380709 21.766596 -55.897945 42.849667 19.199465 -30.560053 24.83292 -2.562907 8.426684 -36.07198 38.246666 60.430565 15.810731 18.43248 -5.3031945 41.70857 37.695774 -26.18724 0.6334886 14.386008 13.339099 53.18182 -19.203606 -26.87263 42.953102 -32.239445 6.753258 16.92683 11.298085 -27.287588 10.552593 4.3598423 16.191828 46.133327 29.113905 51.463505 -13.410328 -45.499584 4.825735 -23.99051 -3.8978467 2.3120632 -5.2535796 77.76632 17.512758 -26.790802 -4.0540466 17.370579 30.795929 19.08632 -8.972378 -10.33888 2.0016997 26.278849 31.522034 -7.8151875 1.2722907 -30.817554 9.715321 -29.752913 0.6908686 8.644338 -10.804421 5.466124 -20.721601 9.839084 -2.2106085 22.972263 17.719255 8.801805 10.31866 3.1170254 20.841162 11.789993 -0.3231416 6.746257 9.263946 6.9725075 0.97242033 18.377777 39.140404 18.721693 0.13556835 -2.176889 1.0076127 1.7487545 27.006695 6.4424577 -7.821481 -26.244577 -18.05405 -9.529356 19.805555 -4.405485 -3.9135482 14.525137 -11.500317 -0.57369864 -9.338017 -2.468869 21.2669 -8.905788 -33.174076 -27.313393 6.473062 14.528044 17.03868 0.115207285 4.91835 13.36271 2.704419 -4.7731676 6.5650115 31.2878 -1.4086254 -35.75256 -24.23176 -13.509557 -7.971289 -8.741843 -2.7369719 13.870893 3.9005132 1.0386151 -11.667307 -9.070589 -8.607162 9.624317 9.949791 -18.678812 13.762552 20.293243 30.307188 3.2574947 -41.306458 -14.431855 7.553976 -27.667015 -13.375302 3.138545 -2.362267 -0.3868044 -16.691563 19.851162 9.768302 27.192469 -5.999291 1.5858575 2.3892238 -2.4821813 11.539908 42.56142 34.55618 -5.295933 -14.463778 12.718879 7.8780637 -7.4531364 -13.89765 -0.56083 -0.82812786 21.926388 -26.421244 -25.42641 -12.524584 37.363216 11.510831 12.619101 -14.239538 53.435684 3.245126 8.27523 -43.007248 -3.5114732 -14.9447365 21.240055 16.498747	Rebaudioside M is a rebaudioside that is rebaudioside A in which the the hydroxy groups at positions 2 and 3 of the beta-D-glucosyl ester moiety have both been converted to the corresponding beta-D-glucoside. Found in very low concentraitions in the leaves of Stevia Rebaudiana, it is more than 200 times sweeter than sucrose. It has a role as a sweetening agent. It is a beta-D-glucoside, a tetracyclic diterpenoid and a rebaudioside. It derives from a rebaudioside A, a rebaudioside D and a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp.
25837663	2.6124237 1.473032 -0.8217714 -2.8132422 -3.0750477 -3.5340092 -1.6915103 2.3927758 0.9034409 5.958457 3.6749218 -3.9401073 1.0845846 2.5249658 1.5609838 -1.7336843 6.738131 -0.75220454 -8.079359 1.0773364 -0.8483021 -7.2485056 -4.135939 -2.3943973 -4.710067 0.7466159 2.2129226 9.374642 -2.2012281 -5.4772854 -0.64963746 0.3685698 -0.6895111 4.10866 6.2618427 1.2894366 -0.8301784 4.6562285 -1.9316233 0.17266199 -1.7789396 1.2224482 4.5332503 -2.9797919 -3.1785805 -0.1040533 0.11130546 -0.2792827 -0.91091883 3.8135498 3.7605934 -4.060139 4.3894944 0.71337545 2.9942627 3.2715623 -2.0185454 2.4566498 -0.8970074 -1.6357069 5.089197 -3.977381 -1.1615148 8.449889 -4.2515287 -0.7548098 3.0042903 2.708728 2.6673543 -1.620209 -1.2384905 2.4749134 -7.4316254 1.2586435 0.8342921 -1.9386959 -3.3071728 2.7363422 2.184754 2.6108282 -3.3327773 -0.58852124 -1.1401906 5.361821 0.87769425 -3.8544426 1.5916703 -1.4663854 4.8388166 -2.0397666 2.159525 1.33258 0.9346492 1.4711291 -1.5312407 1.8750371 1.6668333 -0.27048954 -2.0169353 -2.6647704 2.1850038 -4.4687147 -5.037393 -1.1987704 1.8491544 3.6677086 -3.6326098 -4.7251825 -2.2196498 5.650271 -4.370724 2.1984925 0.0048997104 -1.7765977 3.0092094 -3.0518973 0.21405339 1.0883259 2.8904264 6.4710484 2.7933831 0.9877189 -0.20124543 -0.65090746 3.1285849 -7.8783407 6.824549 3.2202814 -2.8573294 5.8087063 2.789446 0.036761116 -5.5203724 3.535946 5.637395 0.40307957 2.0029674 2.6448047 8.291276 5.289621 -3.7434237 0.2998088 -0.37273502 2.4305277 2.7015185 -7.625573 -4.5654426 3.5876307 -5.1309342 0.3883865 -2.237888 -1.1109436 -5.828539 0.7134465 2.922321 -0.91841984 5.0101957 4.570051 6.2418933 -2.8372545 -7.151722 1.5447927 -2.666529 -3.7709343 -5.262449 -0.76901877 6.5475645 5.1071444 -6.70999 -1.2849588 1.108913 4.5239043 0.42730218 1.8752471 -2.5631099 -2.2137246 3.9004526 6.627942 -2.0253134 -0.75861084 -0.6017768 1.4323449 -5.6742153 -0.055993095 3.4722264 1.0182108 -4.6122723 0.15305623 1.9692277 1.6310563 4.4839897 5.580234 1.8164685 -3.2854044 2.87775 1.5999126 5.166168 0.6420673 2.2645748 2.4938781 -0.116173744 1.0143479 3.05127 5.0900416 0.46982238 0.24574187 3.4914577 -0.9687172 2.5097005 3.1379344 -0.6611123 0.97768074 -2.0951467 -6.256853 2.967273 0.48666504 0.54409516 -2.196667 1.9133878 0.6022555 1.3079401 -0.6123286 -4.0222025 2.073355 -3.5229862 -1.1920326 -3.0247102 2.0976105 0.7274929 3.9012916 1.4918205 1.2503382 -0.87697995 -2.0578418 0.6739902 2.2979844 3.7091527 -1.392314 -3.076393 -5.8386073 -1.7206386 2.413715 -1.8412708 0.6061456 -2.7246442 -1.9159104 -1.5654333 2.0070775 -2.1148782 -1.9097406 2.7854598 0.6856605 -2.9467356 0.85147846 0.50426275 2.740207 3.6640198 -2.704956 0.18677917 0.2286833 -2.5462475 -2.7533622 -2.3787274 -0.37039152 -1.7459877 -0.6747894 1.5937963 -0.9748509 2.7822585 -2.7895536 -1.8356917 -0.67695016 0.070864856 3.8728495 3.670328 0.76639974 -1.7938124 0.4959402 -1.2260797 -2.509174 -5.688776 0.8279915 1.083528 -0.43244064 0.4360363 -3.4181015 -4.993452 0.032432042 6.646142 2.8625767 4.220141 -1.5993416 6.7787685 1.4338663 -2.8737538 -6.0668354 2.8550868 0.30308077 3.2418094 3.046347	Alpha-santalenoic acid is a sesquiterpenoid that is (+)-alpha-santalene in which one of the methyl groups attached to the C=C double bond has been oxidised to form the corresponding carboxylic acid. It has a role as an insecticide and a plant metabolite. It is a bridged compound, a sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of a (+)-alpha-santalene.
688142	-2.4435341 4.3911967 -1.2515687 -3.8418703 0.36014926 -7.403596 -2.7794201 2.9978151 -3.555284 0.4664275 2.1510317 -5.4763775 1.6237363 3.3396175 1.9260414 -2.2555535 1.3337166 0.41290778 -7.739431 4.373213 -6.1858606 -3.8996124 -0.78659713 -6.2400966 -1.0941477 -0.80050564 1.3936601 5.722227 -3.3408275 -5.0541368 -1.5092632 -3.6144314 1.323688 3.0992436 2.1117082 4.4908338 0.88166034 3.731608 -1.8782659 4.895793 -1.3857573 0.06977387 0.5135009 -2.5246346 -5.971429 -2.0878942 3.99851 0.5487872 -0.8437071 4.8244834 5.38124 1.6496071 3.2139366 3.6178641 0.6321449 -2.1663802 0.25501055 -2.9375935 -3.212521 -2.1027684 -1.9090065 -2.1676898 2.933806 3.507126 -3.8730521 3.6902728 0.62739444 2.0519986 -0.20383398 0.7333116 -0.5189625 5.356398 -4.539405 -0.7127565 -2.4818356 -0.98858666 -4.601219 2.3441026 3.1511981 7.9786906 -0.9074337 -1.1767147 -0.6647398 3.596944 0.15611222 -2.2764738 1.4376401 0.09975681 5.6357284 -0.9187909 -1.4498501 -1.3247253 -0.9261026 2.488012 -0.06724112 2.7659395 -0.8924401 0.7040938 -7.1739483 0.22871065 -1.4541229 -1.1377747 -5.010119 -3.5623727 2.7445414 -1.7768356 -0.28744972 -2.9539402 -0.64885384 3.2658198 -2.1158512 -6.1313057 -5.7292113 -0.38445014 3.0200868 -3.6043215 4.754709 3.497096 1.2444046 6.8024507 2.0165124 -0.14485215 -4.848029 0.284917 5.3135123 -6.63436 6.521737 7.377413 0.92371285 2.5353067 9.789763 -0.7246405 -7.3091908 4.449008 5.815943 0.5640333 -2.901471 -4.3296094 6.652441 4.3024077 -3.6028223 -0.7656898 -0.5809202 5.562054 9.283545 -8.342322 -1.2495977 1.7255924 -6.460073 1.8664871 4.6433597 -2.9911492 -10.804642 2.756168 -0.84323514 -1.6873337 4.7094383 1.0865922 4.4234343 -6.2389483 -4.201021 1.28753 -3.2591488 -6.340221 2.7253683 -5.2298875 8.276041 3.4317532 -2.9990582 -1.7459738 -3.089152 2.6400218 4.3143864 0.2116284 1.2568884 -4.05125 5.7159863 4.4823637 -7.3543005 -7.2463956 9.071033 -1.6369703 -3.665706 1.34681 6.2180943 0.9047785 -6.0332584 3.7182436 -0.1995225 3.440067 8.602285 2.6893108 0.7457402 -3.8260632 -3.6680448 -0.51326805 3.911675 1.7247751 -0.37356138 -1.8928142 -1.126906 -7.134138 2.5307841 3.0929725 -1.6135558 -0.07030438 3.5381262 -0.015464425 5.7079816 4.0184994 0.073068544 3.7032804 0.5754752 -0.96402586 4.7017994 1.705152 -5.6020665 0.57314724 0.76386404 -2.1711662 0.2870926 -2.0849972 -4.8114967 -0.3343109 -9.415008 1.1280636 1.337662 0.44699916 -1.6617417 0.42138144 1.2886994 4.8347864 -1.9749471 -2.297494 0.736164 -0.17735508 1.365485 -0.0041738553 -0.62763214 0.05728726 1.2824535 -1.5442818 -1.6947054 -1.0754917 1.6336783 -3.3112497 0.70471203 -0.06634234 -4.173118 2.771678 4.579865 4.513741 0.09953882 0.5775721 -5.093216 -0.9012661 5.364492 -4.185818 1.3545913 -2.979684 0.49026877 -4.0024853 -4.5990562 1.7192327 -3.2600377 0.353786 1.1257205 1.4755018 2.5581646 -0.068186104 1.0019177 -1.617309 0.9439968 8.007092 8.565946 -2.9169812 2.5728197 3.2737794 -1.8625789 -2.9544015 -6.3887815 -3.1485415 -3.542045 5.0884967 5.1745443 -2.8641734 2.5079648 0.70271087 5.1405196 -1.3829366 7.0800295 0.5805369 6.0683765 -4.7173815 -0.7493383 -4.0667005 0.71061397 0.53974617 2.7434118 3.275199	N-(indole-3-acetyl)-L-leucine is an N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-leucine. It is a N-acyl-L-amino acid, a L-leucine derivative and a N-(indole-3-acetyl)leucine.
7055551	-0.39488804 3.3171687 -1.6686283 -1.4987462 -0.72762764 -3.3200202 -2.18884 2.367916 -0.7767245 -0.17851844 1.777381 -2.1402636 1.2007216 5.379642 1.6974133 -2.5708916 2.3469474 0.015047058 -4.59254 2.8075304 -2.9211712 -1.8773768 -0.057281673 -3.855377 -0.2070463 -1.4683641 0.24985978 3.6549106 -1.5123447 -2.8568387 -2.4449909 -1.8507243 2.5557518 2.6376798 1.1439964 4.0231886 1.1661258 2.2499466 0.2031632 1.5765716 -0.32251352 1.5517548 1.1785764 -3.4168622 -0.72234726 -0.34473622 4.062157 -1.35185 -0.03910765 0.9580928 4.494671 -0.8103816 1.7433424 3.7850738 -0.61745214 -1.6076373 -0.84622324 -4.350844 -3.1073508 0.648106 -0.40476146 1.0225611 -1.1629943 0.6610485 -2.1461966 2.5248933 -1.6169941 2.0802863 -0.78396654 0.27333343 1.2112988 2.3004248 -2.4748738 -2.491499 -2.321486 -1.3751681 -2.901188 2.570298 3.499208 5.2040467 1.0761796 -3.1769829 0.97927386 0.89014655 -1.7955538 -0.68945634 0.31356162 -0.52818704 1.697467 -0.6400274 -2.3076272 -1.6493115 -0.121022254 1.5234768 -0.5727047 1.8309342 -0.08449716 0.12912878 -4.470933 -0.0446586 -1.0929896 -3.8450768 -3.6232033 -2.0780149 1.7880949 -0.359742 1.2904965 -3.5350094 0.43410528 -0.109513484 -0.45411345 -2.43947 -3.2829587 -1.5395665 4.4301133 -2.6341944 3.7772593 -0.28355277 1.1076368 3.7425923 2.1381648 -1.3973664 -4.391098 -1.9600191 4.7309127 -4.016045 3.9082296 1.4074023 1.0242392 1.1072688 4.2762675 -0.08446142 -5.8592877 1.5026574 4.811516 2.3110716 -1.170606 -3.5352998 2.5035226 4.905958 -1.4544277 -1.692387 -1.2284293 3.5341773 5.9822187 -2.7282982 -0.045999333 1.32814 -2.648099 1.2113175 3.7025611 -1.3173774 -9.562303 0.22903983 0.07539612 -1.3857305 3.033484 -0.4904154 0.4269303 -5.1987386 -1.5029894 0.95309216 -2.1685576 -2.634196 2.7012644 -3.6535337 4.735602 2.8137376 -2.0662065 -1.0735182 -1.8374555 -1.0548985 3.8033042 -0.7468567 2.1478028 -2.2952375 2.0369997 0.9313574 -0.4736001 -0.3652903 5.519543 -0.6694216 -2.258035 -0.6501139 1.9310232 -2.7265332 -5.9113064 2.6890507 -0.20676285 0.1316764 6.4981894 0.38339365 -0.570095 -1.5190309 -4.3504744 -0.7808148 2.6532555 -1.5565945 -1.1322985 -1.7384926 -0.7872922 -5.2528825 1.705525 2.5452986 -0.67499197 1.2716922 1.6420144 -1.2903858 4.810668 2.422952 -0.9417883 4.769629 0.88765013 1.0568022 4.7446494 -0.18055718 -1.61551 1.1073397 -0.36915678 -1.1912721 0.760811 -4.3663735 -4.06497 -1.6929084 -5.4787054 -0.668908 4.191742 -2.4403915 0.6186413 -3.0147495 0.80422086 5.006931 0.8637888 -1.4936005 -0.6938721 -0.6232121 -0.053599283 -0.91859627 1.3962073 0.28989473 2.2490695 -3.176508 -2.3477886 -0.75616 -0.40658933 -2.4993985 2.7744958 1.6662688 -1.96529 1.5433791 2.2827516 2.5960736 1.4964513 -0.75900215 -2.4848654 0.59808844 2.948673 -3.2216587 1.4411907 -4.1303654 0.08356315 -1.8965144 -4.089633 1.4357283 -5.181328 0.87645733 -1.4449711 0.6714107 0.7327196 1.4996893 1.6852586 0.15858491 2.7824697 5.99531 4.1899643 -3.2212713 3.435361 3.2193608 -0.5613284 -1.7690055 -4.517887 -3.967452 -3.4217944 3.0739434 1.8214688 -2.3433073 2.208231 0.06950401 2.7616248 -1.6344397 2.424812 1.481358 4.144549 -2.410522 0.8772134 -2.2590058 0.2460225 0.81974155 0.78662527 2.2192745	3-methyl-2-indolate is an indolecarboxylate obtained by deprotonation of the carboxy group of 3-methyl-2-indolic acid; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-methyl-2-indolic acid.
7006530	1.3156838 2.149901 -1.6701828 0.0028493702 -1.948235 -1.4439952 -1.5171536 -0.49970844 -1.4693028 0.5231255 0.13234888 -1.6018562 -0.70103633 -0.74956113 -2.1853073 1.4973418 2.55554 0.6710397 -1.2789372 2.706322 -3.019866 -0.18274894 -0.93526703 -3.0181057 -1.5955665 1.222216 -0.062331747 1.2359513 -1.0226021 0.8359807 0.16463313 1.3343741 2.5306654 3.1157286 2.304905 -0.6402091 -1.5451833 -0.49735817 0.51744425 0.5618588 -1.2862842 1.2397193 -0.66752833 0.38578022 -0.11443879 0.15123121 -0.61323714 0.04019873 -0.42989448 0.97594726 -0.025546461 -1.0265131 0.12491959 0.27082875 0.4306565 1.4170456 0.86686057 0.6276683 -3.036357 -0.13182989 0.24288164 0.626235 0.9000263 2.2220922 -1.904228 0.44048837 -0.22692992 3.23984 -0.21599156 -1.6049881 0.16737401 4.443673 -3.2794054 -3.3331697 0.9159899 -2.472732 -1.7425517 1.9066378 3.2027183 2.428575 -1.6646233 -2.9194791 -1.2860932 3.4405758 2.8783295 -2.0748165 0.7279395 0.24411744 3.8800604 -1.7991582 -0.2287043 0.13392854 -2.0951378 2.680652 -2.871964 2.1660185 -1.9906892 -1.9766816 -1.2622751 -0.45031863 2.2659228 -3.2381508 -3.0321043 -1.6641198 3.9831831 -1.1391413 -0.9654044 -1.4418403 -2.0701087 3.493455 -0.5196981 -0.7719928 -0.4714412 0.85057807 4.093692 -4.4444413 1.0179646 0.97194517 2.082325 2.0162683 -0.47675464 -0.16354918 -3.8770404 -2.0935655 3.2043042 -3.608625 5.7851944 1.7947164 0.43371296 2.8168721 2.2703185 -0.23831332 -4.756454 4.030365 4.9461293 0.4856568 2.152771 0.33047235 3.091251 3.0733273 -0.6736174 -2.627058 1.6122009 3.9686644 1.8541819 -0.85319614 -1.525178 4.0150423 -1.9366719 1.2027675 -1.144961 1.5645121 -1.7940621 -1.9575925 -0.11009497 -1.6279644 4.26517 0.36916083 2.0241003 -3.0254717 -3.2758014 -0.6580299 -4.3506117 -0.6890205 -0.94349873 -3.057595 4.5761094 1.6159391 -0.8881539 -1.3256736 -3.0229344 0.14355338 2.2909935 -1.1513512 1.4555695 -0.64886296 -0.52732366 3.917937 -0.3429028 0.6262305 0.42169344 0.009142645 -1.8589771 0.32884854 3.6724725 -2.2522042 0.14967807 -0.5109792 1.0911813 0.46279016 4.904983 2.3408775 2.1035442 -1.8229842 -3.1924098 1.0566102 1.8418682 -0.045663644 -0.17042461 -0.2771965 0.6327078 -1.5771167 1.9105797 2.006503 0.21096696 1.6799053 1.1276091 1.4855313 -1.1062169 3.1039884 1.7941827 1.0393183 0.4408713 0.23631011 4.5955787 1.4389386 0.3949844 -3.0318031 -2.0342207 0.7752356 2.95598 -2.0332303 -2.0797875 -1.3275057 -2.403901 -1.9276654 -0.2900318 -2.2687016 -2.2193768 0.84038806 -2.6660745 0.025043137 -0.3677239 -0.64736694 0.63266593 2.4289868 1.5044526 1.2547323 0.8430376 -0.4531303 1.9151335 -2.9407341 -2.6892023 1.0325615 -2.254383 -2.0759506 1.8385274 2.1277802 -0.54378194 0.9002954 3.2349312 0.8362736 -0.49852908 1.5810019 -1.5566039 3.1705399 3.5096362 -5.718584 1.6799932 -1.1221987 -4.150631 -0.87115675 -2.219236 0.6646132 -3.8588417 -1.2298408 -0.2673215 0.8601611 3.4018307 0.7099048 -1.5343281 0.9575421 -0.14187345 1.1491385 2.0031686 -2.360781 -0.93750364 -1.7179471 -2.4134655 -1.108059 -3.2537692 -2.2628038 -1.6700361 -0.48176396 0.48338342 -3.6416812 -1.0302106 -0.11648669 1.8291754 -1.6205034 1.6403738 -3.6351714 3.5326219 -0.3686614 -0.3178649 -3.040864 1.2510467 -1.7940538 0.99564815 1.2757146	(R)-piperazine-2-carboxamide is a piperazine-2-carboxamide having (R)-configuration. It is a conjugate base of a (R)-piperazin-4-ium-2-carboxamide(1+). It is an enantiomer of a (S)-piperazine-2-carboxamide.
44560613	5.1199903 8.528209 -7.2767525 -1.7644118 -7.1170783 -4.112616 -10.794149 0.90088 1.9512333 10.804423 9.230276 -10.546051 -1.0555371 20.91117 5.7151613 -2.9846008 11.947486 -1.8237103 -12.826946 5.3028016 -7.601894 -14.685416 -11.021198 1.1131804 -8.166983 2.9686792 -1.017597 19.720453 0.2534398 -10.248991 2.363183 -1.6513478 -1.3901166 7.9927993 11.706296 2.370308 1.0412788 3.9231887 -7.6138473 -1.7390479 -4.302738 3.7471695 17.112278 -7.753774 -2.4569235 -7.506821 3.8787968 -4.051546 -1.0216852 5.4747725 9.389847 -5.9374247 7.662963 2.2463186 0.38277596 8.211454 1.0798233 2.8082998 -0.55609334 -0.68233776 8.713263 -8.747983 -6.0528836 9.767341 -2.5725791 -2.5310328 6.0961113 7.3834267 1.301754 -2.5088286 -4.368059 0.81572104 -7.2284193 -3.2121682 5.905262 -5.7206063 -0.5095683 15.225903 7.7365923 8.468625 -1.4887458 -2.5866432 2.8249278 8.914106 3.523323 -8.102247 4.333769 -7.2732043 17.866453 -7.431478 2.5181923 -3.2860646 -2.7128227 -1.2026017 -2.1007338 8.594838 -0.39081365 4.728183 -7.875012 -3.9526784 -2.0540345 -15.606842 -9.572478 -0.3715334 8.192088 5.3465877 -6.0485783 -9.421141 -3.7129183 6.1242347 -10.51821 1.9475831 0.15725896 -2.0596626 8.819728 -3.29113 -0.65909183 -4.5076785 6.6125865 10.899455 5.2056856 2.489053 -5.0298276 -2.4514205 10.113551 -14.698556 12.090029 3.9043067 -4.317785 10.526805 7.0140634 2.6623116 -11.545619 -0.079564795 12.93946 6.182969 4.5151687 5.2575 8.268361 10.882252 -6.0945635 -0.7160356 -1.7616374 6.9170523 2.2425346 -8.538905 -7.2323523 2.6280043 -5.8075414 -3.136365 -3.1771607 -8.02084 -14.391628 5.1528425 3.303102 -5.816236 6.2953863 4.8271995 4.2898097 -5.8352175 -2.0630734 3.7934752 -6.6204576 -7.417375 -7.676531 -0.18708228 9.384785 2.8738067 -7.352629 -5.5881805 -0.0019589067 6.31423 2.16476 0.8868781 -2.984826 -5.7425766 -2.1216269 7.843922 -1.6801429 4.0452037 -1.0579259 6.7040243 -10.555184 -4.6192217 5.607229 0.08999276 -10.003664 7.8025146 3.0667038 3.393309 6.9667983 5.7905726 4.313083 -5.4368544 2.3175097 -1.3103682 10.02443 -0.8784479 2.1578407 4.088518 2.0389876 -4.3547215 4.2569227 11.104772 2.0934703 7.2547545 5.795158 -6.422494 3.8960986 4.7994943 1.3854532 2.5958169 -4.4023323 -8.1149435 2.8959846 0.5658903 0.48125014 -1.5555388 -1.7755532 0.45324627 6.7571077 -11.437206 -6.363208 -0.26416987 -1.3519909 -9.684295 1.9121904 0.25870776 2.2498224 3.2936194 1.1169275 4.356229 9.845358 -7.258607 4.885423 1.5434862 4.277864 0.08092199 -0.1991767 -13.679322 -8.04682 -2.7465816 -9.796334 3.160417 -6.404772 -3.2907565 1.8978045 5.481994 -6.435569 -8.951673 4.2509747 5.793564 -0.9911914 2.6111522 -1.2232841 6.949099 7.6886797 -1.6680179 1.8706479 -1.9868597 -7.310952 1.187253 -7.511851 3.4465683 -9.06344 -4.8711443 2.6970437 -3.222 2.8609986 1.0357224 2.1484737 -2.6522815 -5.7418284 11.894382 9.061439 -4.7077713 1.6535896 6.2264924 -1.2067287 -7.5102863 -16.746727 -3.4744747 -0.76103437 7.7041187 5.171716 -8.024154 -15.054139 2.410964 11.669386 5.423242 2.460556 1.185922 16.53025 1.2876501 -5.1182227 -15.686878 5.429843 -4.263697 -1.6170319 9.851697	Schisanlactone A is a tetracyclic triterpenoid isolated from Schisandra and Kadsura longipedunculata. It has been shown to exhibit inhibitory activity against HIV protease. It has a role as a metabolite and a HIV protease inhibitor. It is a tetracyclic triterpenoid and a delta-lactone.
10204	5.2920117 5.1641583 -3.2529886 -0.8858622 -3.508504 -5.1750407 -5.7976265 -1.8398172 2.1260808 7.5148754 7.2323365 -5.901546 -1.2422575 11.757631 2.822591 1.3999817 10.342832 -1.8530993 -7.759773 6.3952317 -5.8946986 -7.3962197 -7.870529 0.49032837 -7.768733 1.818339 -1.1513212 13.554024 0.35948688 -4.997044 0.52163213 2.6827023 -0.37404865 4.755782 9.017973 0.17333627 -1.0631455 3.359692 -3.3748589 0.20438063 -5.437734 2.290264 10.315281 -1.5492733 0.5422408 -3.2439246 3.5418515 -3.5543287 -2.910315 4.1792407 4.795809 -4.0053563 4.131003 -1.4294891 1.965522 6.9367914 0.34979528 5.3151584 -1.8677677 0.8355381 5.492962 -5.5533357 -4.1068583 7.055705 -3.0220156 -1.7871662 1.7238646 5.036281 1.628274 -3.274118 -4.186798 1.4403981 -3.4078104 -0.8047686 5.7752786 -6.017892 -1.4707506 9.025163 4.3666463 3.9105382 -2.266491 -2.7139196 -1.0487993 7.1682973 2.1191492 -6.712789 4.6296735 -3.9930694 11.955837 -5.3656645 4.7497363 -2.4962575 -3.6851115 2.0891972 -2.8567395 5.4868617 -1.6841283 0.48934582 -3.763437 -1.4503362 -0.30134755 -10.126465 -8.343315 0.31012726 6.2684913 3.407537 -6.376405 -8.17205 -5.8284163 7.345264 -8.7747135 2.732892 5.935888 -0.10201068 6.799926 -4.8007584 -1.019807 -1.9427645 4.6984367 6.149182 2.4566383 2.846191 -3.9681556 -3.5357916 7.645453 -8.992117 8.139392 3.9344137 -4.1793685 8.725826 2.806872 2.5274105 -8.232359 0.6376194 7.446225 3.7584496 6.101118 3.644251 6.232942 7.016388 -5.6075053 1.0302584 0.84984356 4.834155 -0.8958733 -2.495041 -5.475142 4.08955 -3.092464 -0.122421056 -3.2384195 -2.7279637 -5.3498945 1.7062383 3.8566494 -2.0225515 5.1843114 2.831376 4.391566 -3.2481194 -4.270266 2.4219177 -7.4928765 -3.0589054 -10.366932 -2.523424 6.912474 0.2438129 -3.5497305 -2.8467593 -0.9339066 2.3423724 1.5002704 1.2285166 -1.97824 -3.1038175 -1.6711756 6.408129 -1.4728484 4.753029 -2.4269054 6.1332054 -7.7779098 -1.3510139 5.1856155 -0.22914116 -2.3854742 0.7994584 1.7455219 2.3150554 7.605997 5.07802 6.0469985 -6.2757626 1.3871129 1.5371875 6.611566 -0.8865824 1.0105295 2.295014 3.8327868 -0.63212466 5.2862253 5.53931 5.4128613 6.7279177 2.6874316 -1.0091832 1.0057139 5.5021396 -0.68961453 -0.11050446 -3.8534942 -4.7992253 2.985838 2.1628096 0.70650333 -4.115811 -2.0873606 1.4666687 5.769887 -6.9319754 -3.294332 0.017840683 2.477224 -6.971327 -1.1395558 -0.20409262 0.5904576 3.2287612 -0.9820069 -1.1951827 5.7940025 -1.638036 1.3813403 3.455591 2.9307199 0.802324 0.092069566 -7.6527133 -6.1586013 -2.8470278 -5.04733 2.8035624 -6.1729336 -2.0156198 0.9227829 5.2663946 -1.4468896 -4.6938605 2.0179803 1.1580476 -2.0043225 2.6126766 -0.7847633 7.2071376 5.10158 -2.5141807 2.3529468 1.3396487 -7.1250935 2.3320825 -4.5321646 0.8205399 -6.4973016 -5.3738484 0.9807697 -2.6286407 4.039739 -0.42522377 -1.5906184 -0.34317157 -4.3115983 7.010001 7.1369414 -1.7693695 -1.9931387 -1.8692465 -2.3562183 -7.5362687 -8.863118 -4.571926 0.9264975 1.9058555 -0.3450913 -7.011695 -10.76438 -1.1694121 7.9828124 3.515332 -0.022598028 -1.7472198 10.37794 1.318741 -2.6708126 -8.338408 2.4755056 -3.0744379 0.44504538 4.5862317	Epitestosterone is an androstanoid that is the C-17 epimer of testosterone. It has a role as an androgen antagonist and a human metabolite. It is an androstanoid, a 17alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid.
11093875	2.0767314 11.327675 -5.405849 -8.030999 -8.313524 -18.616081 -8.779236 1.1690536 5.7670465 5.626312 11.771922 -7.8316836 1.9800869 15.998432 6.7137165 -3.003988 14.9685955 1.8481971 -25.294355 5.1657443 0.39706242 -19.77732 -6.422815 -5.643804 -3.2627323 -6.777788 1.6785433 22.321417 -2.4147031 -10.119156 1.4036863 -4.93365 1.689016 7.7477794 11.552939 3.6611414 -0.5113578 8.987233 1.647135 -5.787358 -1.7004901 11.188855 5.4471054 -19.088762 -0.07983886 -10.948504 6.5159307 -2.1698418 2.3516355 13.426903 15.362428 -4.3965187 7.6377563 8.588678 2.2050095 5.747141 -11.741693 -4.047554 -5.819116 -1.9911008 0.78145325 -4.628532 -5.922377 12.756126 -7.576752 3.4429023 9.458841 5.3425465 0.95788133 8.108913 2.2764294 2.7092412 -10.292185 1.8957335 -0.66592884 -7.5123205 -19.723928 20.473639 13.153946 16.917122 -7.16509 -6.4986343 -1.8433901 8.679378 1.9724712 -7.375077 3.9181845 -8.742865 23.154306 -9.243398 -1.5971206 -5.5298247 -4.0332084 2.9022255 -3.3672166 5.2362585 8.690855 2.9951568 -4.750074 -4.265113 5.4783664 -18.19366 -18.509602 -5.3539276 8.213105 6.069515 -4.050643 -13.434213 -1.2550008 5.2906613 -7.9498787 -2.8829618 -5.1943226 -3.9134738 18.148085 -8.013945 2.2408965 1.1745933 8.545349 15.729773 4.267222 1.0840049 -5.447911 -3.3563259 14.503786 -20.640383 18.78668 12.232541 -5.3096623 14.074884 9.211236 3.949021 -21.668373 10.200097 27.377523 10.590553 -0.1272845 0.45573926 16.504433 21.863562 -6.8356495 -3.8417137 -8.201545 8.120163 14.944656 -20.41165 -8.544028 5.6961927 -15.13005 -1.29876 7.806632 -1.8966023 -29.087175 7.9852552 -0.026638314 -1.4369375 14.670069 7.2704935 6.979422 -14.844885 -13.926755 5.8804708 -3.4717865 -11.082561 4.4606686 -5.8669653 26.916866 14.358087 -16.995699 -6.632882 3.760924 16.065208 8.441363 3.5508094 -6.4872994 -5.455717 10.552846 11.722407 -8.257087 3.722498 3.1832104 -2.9173703 -22.212664 -5.133029 2.1820636 -4.451094 -14.656019 10.620951 0.25572288 2.7071934 9.183256 8.29008 5.253566 0.14111875 -2.204792 -4.766271 17.844929 -1.6637412 -0.31147194 4.492977 -0.6408784 -14.547664 4.1137342 14.871577 2.8939931 2.040058 4.807715 -1.7507269 10.297808 5.8636055 -1.5443325 6.341746 0.56512576 -10.413528 5.6798644 6.391617 -0.72012854 2.7619977 3.6392746 2.5566032 3.197879 -8.221763 -9.523873 4.4046926 -10.748182 -3.6264946 5.0182385 0.031571 5.0574446 -0.75395083 11.397139 12.349438 5.4439197 -5.9344864 -2.9650917 3.9842422 0.50520766 -1.3447406 -7.328663 -12.595096 -2.5237556 -4.139678 -12.414705 0.73391914 1.6739733 -7.993005 4.5753455 2.2605236 -3.692983 -5.959785 5.7214813 9.095364 -1.5576916 1.3603902 -3.056473 0.24639717 4.985594 -9.5563755 3.4874036 -3.8709276 -3.5041535 -11.135381 -7.3983293 0.17639504 -11.187391 1.5914127 -0.5512823 3.1573946 4.677398 0.39099845 5.3133116 -7.372521 1.3469166 22.927086 13.603369 -1.3260869 2.156326 4.888525 1.2412426 -1.7806281 -24.565163 -9.118861 -9.177611 11.980296 7.868591 -11.708377 0.79732835 -3.424568 18.202978 6.056634 6.8150616 0.45883673 21.444832 -1.5726702 -0.012678072 -21.927551 6.519159 -5.1735535 6.8192406 14.276911	Dicerandrol C is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetyloxy groups at C-5 and C-5', (acetyloxy)methyl group at C-10a and C-10a', hydroxy groups at C-1, C-1', C-8 and C-8', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an acetate ester, a biaryl, a polyphenol and a member of xanthones.
130	-0.32228434 1.0952166 0.61299986 -0.48327172 -4.4308724 -6.2297983 1.9459774 2.5340476 -0.5794037 4.824643 -0.9119723 -2.4018435 0.85155207 -3.1290512 -0.63528013 -1.1107424 4.87174 -0.8013001 -5.258076 2.8279421 -3.1707056 -4.8322444 -0.10065882 -6.989959 -2.5220463 1.1389425 2.6741574 4.6621413 -3.300612 -4.1650357 -3.3867269 -0.5814326 2.501552 5.4277153 0.7911299 4.6927414 1.0131501 4.588423 0.9031837 8.105279 -3.5378177 1.2257144 0.9032292 -0.40296465 -4.737498 1.5193585 1.7936414 0.11870727 -3.113023 2.007002 3.372876 2.1049848 2.1088154 3.0393872 3.6800199 3.8283541 0.6064619 0.59904927 0.97420526 -2.2448747 2.2925184 -5.49776 2.2680273 3.44173 -3.2351403 1.450219 2.6553535 1.5401882 1.9525087 0.92277443 2.8912163 3.8992708 -5.071856 1.0130594 -0.9574635 -2.156147 -2.5931284 -0.099295646 1.7844698 1.7228892 -2.3066924 -3.6533048 -0.15392119 2.2022054 3.3872268 -3.0458715 -0.9684339 4.993937 1.278415 0.6778419 -0.8504745 0.4334895 0.96621764 4.030845 -1.5674312 0.6469171 1.742026 -2.1911638 -2.1920438 -0.3932894 2.5198832 0.37690622 -2.5132754 -2.5095437 -1.6212244 -1.0080276 -3.7153833 2.5491712 1.2109083 4.1460094 -0.45118216 -0.6010361 -4.4988537 -2.1455975 -0.12078097 -0.3220176 0.8502451 3.398898 0.8792895 2.5765877 0.21090852 0.21245418 -2.5808425 -3.2253087 -1.424908 -1.5506195 4.341953 4.6093383 -2.2215552 3.6825325 2.84891 0.18556128 -5.398966 2.5898933 4.905696 1.3178003 0.65512455 1.4998678 9.820573 0.60853195 -3.2292423 -0.1618063 -0.07353611 4.984412 6.2247453 -8.384837 -3.248833 3.4876058 -1.4377111 2.200641 0.8744879 -3.7623422 -4.461456 1.4576104 -0.070976675 2.959235 5.7204013 3.1491213 5.906239 -0.13086435 -6.616606 1.7190655 -1.7668911 -3.0092351 -1.9384878 -3.4916732 9.358867 4.726771 -4.0207767 0.5220803 1.1245197 3.0844533 3.8759153 2.0592532 0.9018347 -1.393405 8.190408 6.454182 -3.6191585 -2.449319 4.2587175 -3.638163 -5.6060843 1.3816214 2.7102916 1.449984 -4.50493 1.5223829 0.92202836 1.1538899 5.9969673 3.5547416 3.9642847 -1.2878876 -0.64439505 3.8994124 5.3480587 1.1768007 0.9765682 -1.0405332 -6.395351 -1.5227836 2.0495496 4.63375 -2.8785248 -2.232657 3.49749 0.49303067 3.0676303 3.1701713 3.0106766 2.0241508 1.4062624 -1.0846266 5.4613667 0.23672804 -5.897816 -2.0718672 5.894557 0.06972636 -0.31226176 2.6149335 -4.0607367 4.2434087 -6.8713093 -1.5691128 -1.6177576 5.7869587 -0.9985796 0.60715693 3.4306903 3.3632634 -3.5255384 -0.7848772 -0.2839845 1.8775202 3.2475061 -0.86023366 -4.0066476 -1.7019979 0.9365903 1.3282316 -2.1349516 0.7204249 1.192329 -4.161411 -0.37617174 -0.2564307 -4.150092 -1.066342 6.1328897 3.031118 -1.7124459 2.5803607 -2.5638921 -0.23639995 3.5195823 -2.6092095 -0.120095186 -0.4495599 0.03135187 -3.92774 -0.26216736 -1.6928481 -0.8085649 -0.31877783 3.5921557 -1.6928632 2.3663404 -2.489292 -1.8308709 2.5346987 3.6003568 4.4621067 3.999049 0.15152185 -4.613995 -2.0946252 -4.3007407 -1.3605857 -4.637721 1.218018 -0.23654161 -2.9509883 1.3734071 -3.5504484 1.0448517 -0.6385164 2.965789 1.000844 7.6768756 -3.1811972 3.9198756 -2.7409532 -1.6821285 -5.1675205 1.1108942 2.003934 7.417665 3.0006554	2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid is a tricarboxylic acid that is the 2-oxo derivative of homocitric acid. It derives from a homocitric acid. It is a conjugate acid of a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate.
53262368	9.79154 10.950858 4.024577 -21.714766 10.058441 -12.102135 -9.054068 20.991102 -19.375402 11.832786 14.933589 -34.900265 0.07478085 -9.828908 -8.639598 -10.012842 -8.387883 19.634878 -28.916882 -4.214615 -20.135508 -13.844664 -3.0682137 -46.55516 -8.742144 35.828224 1.2299733 30.66881 -18.363468 -17.05559 6.276403 -16.247 -3.1651165 18.789577 22.51425 15.660487 -24.488832 49.44372 -12.062324 23.754383 -11.045425 -33.956745 0.34811783 -4.1424603 -33.104324 -2.2013912 -11.070054 10.787292 -1.1957618 23.136263 20.586338 10.692064 18.94491 17.549276 17.246082 -24.926636 5.6947513 -2.1651797 2.6415806 -9.23676 -7.234114 -38.232098 2.595466 45.404076 24.727491 -3.280528 -4.2911773 -2.7414355 9.904096 -10.997248 -3.4203167 -8.069612 -13.68157 20.49841 -3.0334327 -1.2597404 -0.973944 20.335249 4.4552135 3.2144105 -24.639135 -6.8689017 2.8856552 24.891502 7.348046 -2.8387349 15.100584 8.252731 42.5265 -22.688755 12.460923 25.205988 21.037079 -8.179778 1.369406 -2.4964736 0.6183316 -1.0392128 17.480297 26.67065 18.525412 17.580608 -19.61744 -1.1431215 -25.674929 20.662758 4.3645177 7.1510067 12.60873 35.756477 -15.304082 20.561913 -25.289429 -4.6272106 8.816698 -6.397626 -1.384045 13.228147 22.69628 34.70442 38.672947 17.403288 -29.172955 -1.7928315 11.974546 -49.783817 24.31652 36.00355 3.7585175 19.863499 40.763035 -25.707365 -14.03829 14.18886 23.762476 -9.183851 22.397264 13.024226 44.579903 -5.328436 -25.52708 4.179615 3.4745557 18.028652 35.95915 -46.259537 -18.223686 37.669994 -26.19405 5.9425745 10.200393 -0.24778415 -22.389002 7.2804103 -19.248283 12.8562155 23.45326 34.62645 49.17249 0.046185907 -34.127308 7.4212923 -22.171787 -27.160751 23.658081 5.714041 19.43767 33.366585 -14.379591 25.370712 11.084473 29.032303 -6.3242807 2.074223 -10.434249 -3.7950587 42.92431 20.022617 -44.994545 -46.253685 3.6790135 6.140596 -15.998972 4.1956124 27.382492 14.974196 -4.0425262 -0.38273388 22.379944 33.37797 6.880261 43.21883 -12.412922 -2.298628 -3.5300674 7.7394705 -1.6314607 25.688986 19.982227 6.2925816 -23.82755 -3.5248463 12.710842 11.66812 8.218204 -30.77479 2.448865 1.7330154 -2.015237 1.3589687 -11.74935 -4.8594823 19.355433 -33.684788 1.2506994 -4.475173 -26.430931 -7.2861423 27.294638 -16.338314 -10.181254 15.246824 -18.275742 16.109718 -62.26231 4.5724635 -20.453316 -0.84682184 -24.172842 28.727451 -1.2093527 4.1066847 -20.44462 -12.252798 0.3292913 1.1403068 39.06236 3.7323 -12.927414 5.4476194 -6.431971 -15.100656 9.41467 -6.0214562 11.275309 12.405604 9.793447 -9.887325 -12.772089 23.599453 21.606388 -3.6354165 -7.2148166 13.311841 4.16517 -7.6427608 20.317806 -30.319155 -28.045525 -14.182131 3.092516 -20.398561 -2.2035384 -14.514716 16.505426 -0.68345964 1.3463252 -28.42162 27.797956 -11.10443 -21.16345 -15.0632105 0.6807629 5.386223 3.6934662 35.64136 -15.832312 -19.27981 23.192585 -18.005535 -18.714657 -9.440821 -10.583372 -10.169742 30.277319 8.862136 2.7115214 -2.2252657 24.677145 20.792147 24.538628 4.868212 22.47245 0.12679392 10.286092 -27.424925 22.93357 -5.2786903 15.568232 20.991772	(2R)-2-{(1R)-1-hydroxy-12-[(1S,2R)-2-{14-[(1S,2R)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3.
7707	-1.0091801 2.9265645 -0.29736084 -1.4516201 0.26269254 -3.0695524 -3.360993 2.3935823 -3.7039967 2.8389049 2.4456432 -1.8405032 1.2070708 2.941824 1.5862656 -1.9231385 1.8422554 1.6268418 -3.7810364 1.1425477 -2.1528654 -0.29398698 -0.6695466 -3.2601304 -0.54525334 0.1312721 0.019209202 4.059841 -1.2331952 -2.3520744 -1.6627297 -1.1636896 0.33886796 0.8483938 1.3501985 3.1811144 1.8989862 1.5753717 -0.51335514 0.8645786 -1.2116957 -0.73507285 1.8712984 -1.4152265 -2.8750446 -0.06872961 3.458672 -1.4465194 -1.2802382 1.0538726 3.257227 0.7237932 1.8691525 0.78041697 -1.6167912 -1.1308508 -1.7480624 -2.7361655 -2.156535 0.09335499 -0.33262682 -0.36270967 -0.24470432 2.083564 0.103818715 2.0852811 -1.2151597 -0.23687845 1.0141451 -0.62894964 0.09639789 1.9278824 -1.4674892 1.1557695 -0.67866564 -0.2489261 -1.142789 2.6026633 1.4189103 3.0494697 0.16830133 -1.2429404 1.5964909 0.4490755 -1.7223203 -0.6282201 1.3401829 -1.7271032 2.6530013 -0.8610802 0.026857384 -1.1272466 1.2137989 -0.016419422 -0.08911456 -0.39918202 -0.8070115 -0.19897601 -2.443877 -0.5851666 -0.7615484 -0.20491551 -1.9582311 -1.7186167 0.38159022 1.0358424 0.73294926 -2.0463393 1.7890252 0.31289542 -1.5173458 -2.564492 -4.1319084 -1.4856426 1.5110409 -1.68047 2.1586618 1.2927983 0.30292988 3.0763528 1.3443325 0.40953416 -1.5978389 -0.6063007 3.727671 -4.8826466 1.7906368 3.138981 0.39432156 0.058687627 3.779417 -0.15949877 -2.875933 0.70955944 2.2102282 0.60365987 -0.97381085 -2.4245496 1.591987 2.0133502 -1.4170326 0.53272533 0.42560405 2.3263555 4.5235534 -3.6534946 -0.37393817 1.087152 -3.859535 0.95279694 4.421725 -3.2219362 -5.806465 0.3657631 -0.8293152 0.26452333 1.139086 0.031314544 2.3399525 -3.5499296 -2.0500822 1.4120387 -1.1599736 -2.0015464 2.7802048 -0.52832055 3.4974139 2.0580957 -1.4345621 -0.94407284 0.0359772 0.35977614 2.1958666 0.12076706 1.1397829 -2.2677307 3.1776373 -0.6022094 -4.144986 -1.9341102 4.2217016 -0.04671585 -2.7565572 -0.41632318 2.562344 0.781351 -3.1300788 1.0235529 -0.70055646 0.015195951 3.37675 0.55195665 -0.16856703 -1.8736132 -2.0285807 -0.042443365 1.7561722 1.2589535 0.57705784 0.20612486 -1.2076454 -4.0492473 1.0479782 0.9978486 0.32828513 0.1582338 0.6184362 -0.41897792 3.0315933 1.1658838 -0.761428 3.6139827 1.7414834 -1.1477636 1.7672989 -1.3967944 -1.4441626 0.46397385 0.7558319 -2.3516648 0.29383004 -2.0246112 -2.9609866 -0.37783414 -4.0690355 1.4443613 1.9173671 -0.7785628 -0.98426914 -1.0514059 0.38467553 2.9863238 0.8754768 -0.68801373 -0.64025426 -0.23988743 -0.23651996 -1.235973 0.3650556 -0.7162273 -1.0062215 -1.757634 -0.8008536 -0.3896873 -0.37356192 -0.8601233 0.5609129 0.06481241 -2.5796347 2.6668575 1.4079578 2.5673866 1.6955744 -0.07313037 -1.0986955 -0.98586214 2.9265351 -2.5144472 -0.3199659 -2.4533553 -0.37524232 -1.4604368 -3.135527 0.16513959 -2.444749 -0.3557194 0.08708483 0.090837955 1.4468353 2.2391298 -0.32855368 -1.0953851 0.3667578 2.8319573 3.6915267 -0.50118357 1.2503401 2.2731218 0.52316785 -0.9155202 -3.8556023 -2.9971588 -3.1648417 2.4335525 2.6743636 -0.41394874 2.5861332 -0.9199386 3.1070492 1.0920296 1.0551575 0.7622082 2.3286004 -0.7601538 0.7334318 -0.572657 0.7440119 0.13855231 0.30696496 1.9581867	3-phenylpropanal is a benzene which is substituted by a 3-oxopropyl group at position 1. It has a role as a flavouring agent and a plant metabolite. It is an aldehyde and a member of benzenes. It derives from a benzene.
70122	-2.1918952 1.5733624 -2.1630578 -0.31731734 -0.6724954 -2.9525852 -2.5631843 2.535397 1.0520967 0.20639528 2.4727688 -4.852391 -1.0446397 6.589331 -0.6466888 -1.8482833 2.5897121 0.83585286 -3.5831077 2.4363627 -2.3130054 1.0505363 -2.2518625 -0.39854556 -0.4983413 -2.1728837 -0.38658053 2.3618386 -1.2767665 -3.4644423 0.28348935 -1.4273846 1.2297597 2.1982954 1.2004321 1.2054142 2.8809886 -0.974669 -0.6403936 -0.7821626 0.91776603 2.3514843 -0.0010697916 -1.3619692 -3.473512 0.14196393 2.8410053 -0.8395431 1.9122427 -1.1577405 2.8191757 -0.8426359 0.24696681 1.0959789 -2.3983207 -1.6159573 -0.66124344 -3.4453554 -3.4565787 -1.9294207 0.5689762 0.33520174 0.38669044 0.5875594 -1.6768807 0.53387207 -0.33698657 2.0328321 -0.32026896 1.5288628 -0.20762897 -0.4760847 -1.1227744 0.29176253 -0.8568255 -1.1922697 -2.2099721 1.9994918 3.0552392 2.8643432 0.4163195 -2.017324 -0.12816209 2.6336021 -1.1516086 -0.05973964 2.255199 0.22759777 3.30724 -3.7644837 -2.015065 -1.870783 2.1142788 0.013685957 -1.7756944 2.354055 0.2868213 -0.029605579 -1.1610738 0.40873006 -1.8176144 -0.9917512 -2.94258 1.1683956 0.9730027 0.39520055 2.6042106 -1.4533479 -2.1760921 3.6036668 -0.25294572 -1.852759 -1.7398863 -2.8350863 3.68864 -1.0115854 1.5070221 1.2200066 2.5293972 1.7012684 0.24213627 -1.6046097 -1.6282692 1.0108747 1.8219404 -1.2650425 3.8590896 2.6673944 0.9417363 2.895699 1.893148 1.0020812 -4.09732 1.7825097 4.7600746 0.5464138 2.1531274 0.81944555 1.387779 4.142218 0.78598464 -0.32788956 0.74329305 1.1887423 4.8613706 -0.34192976 -1.9149115 3.6315603 -1.9166592 -0.76924616 3.8227901 -2.1239262 -6.3120904 0.12118443 -1.7060937 -1.4621503 1.1413442 1.3409274 2.029331 -2.6669216 -0.9982549 -0.059812695 -6.1066856 -1.3313942 1.3265803 -4.5202756 6.1400933 2.2979887 -2.9486873 -1.8364706 0.62169534 0.085461825 4.9151826 0.28124666 1.103543 -1.9534084 1.6333741 1.4853351 -1.2261889 1.8443947 2.7633605 -0.58016914 -1.2187554 -1.4338114 2.6091206 -2.574026 -2.5087454 2.8008857 -0.8107984 0.06352106 5.2702546 -1.1612909 0.555498 -1.0112945 -0.32394493 0.5552114 -0.22779913 -1.2854989 -0.86323863 1.2748594 2.479541 -3.0122516 -0.6615048 0.23373131 0.9501871 3.0229378 2.7806423 -3.1872444 3.2087836 1.1314037 0.9148819 1.7333126 1.5080475 4.485815 0.6373944 1.8857163 0.25485134 2.1457598 -2.9580598 -1.1692514 1.2943113 -6.5114317 -2.6906116 -2.2465744 -2.8673985 -0.0251659 1.0909498 -2.4775558 -0.9545875 -2.750708 0.599365 2.9385793 -0.028720886 0.022609893 -0.9832087 -0.79482543 -0.5758032 0.023985393 -0.096734434 0.063325435 0.04685632 -4.3085985 -3.74051 -0.31474686 0.108535714 -0.80336714 2.3686447 0.8647072 -2.9821303 -0.39984918 3.4312794 3.49888 2.591979 -0.3513263 -2.7310252 1.0131478 1.1718879 -1.4671277 -0.14548483 -2.423711 0.014285851 -1.134789 -3.9060311 1.1260182 -2.6009896 -0.18919966 -0.9912461 1.3745881 0.29757643 1.8043554 2.7535324 -2.555016 0.42698485 3.30522 4.225872 -0.97272223 1.4013041 0.9953574 -2.6164448 -1.656185 -3.4698415 -0.32015657 -3.2648983 2.7875302 1.0611062 -0.7171314 0.016892841 -0.4004863 0.4000611 0.8095741 0.8750642 -0.48406637 4.9198184 -3.1448498 0.21201101 -3.0909328 -0.7655752 1.4321141 0.08826697 1.2589045	1,3-dimethyluracil is a pyrimidone that is uracil with methyl group substituents at positions 1 and 3. It has a role as a metabolite. It derives from a uracil.
137553759	-0.36169276 0.94069564 0.46436286 -3.1961617 -0.3272755 -4.2693877 0.23235413 2.452921 -5.114042 4.7983847 4.7597594 -5.4068723 1.3413179 -3.139875 0.2015976 -2.9016054 -2.044284 -0.7678827 -4.4993443 2.1651566 -6.2218738 -3.9297006 -3.7280965 -6.378638 -1.2179247 4.738376 2.0237093 2.7672412 -1.1831024 -5.7337914 -1.7425809 -2.6553984 -1.1021596 4.8116727 3.46178 1.8885431 -2.3861022 4.8852696 2.0819845 5.267284 -2.89215 -4.6992035 -2.2602158 0.23639846 -3.345761 2.6090214 0.7982536 -0.50351524 -3.2377224 3.7143543 4.7466145 -0.31255597 2.4349866 2.992274 3.9309313 -0.703768 1.8530995 -0.030626114 -2.0974615 -0.9267624 -0.17981587 -2.0343306 3.434749 3.1101284 -2.025411 2.5295281 1.5820527 -0.67479146 -0.16026519 -0.6675886 1.4917644 2.4289749 -5.4989552 0.5445368 -4.0453014 -0.8164778 -2.536622 -0.7928144 1.4596905 3.146807 -3.7281635 -2.7334976 -2.4985566 3.5455344 2.1493065 -2.5858064 1.8973756 3.997589 2.145934 2.4206445 0.30441475 2.5503533 -1.4550382 1.3002975 -2.558538 1.1227335 0.54303217 -2.1368864 0.44204128 1.4644628 2.379933 0.79739434 -3.214788 -1.821516 -0.46710786 -0.84895456 0.27752596 -0.061974347 -0.54530597 4.5393662 -4.4866104 -0.48756886 -4.608519 -0.3976111 1.5056709 -1.4480581 1.157445 1.6918683 1.2807288 4.284498 4.217634 -0.70224726 -2.8781435 -1.5572791 1.101108 -4.840142 5.571559 5.645653 0.07692572 2.1515892 6.4352174 -2.0598676 -4.366273 3.830887 1.7694355 -0.98387194 0.4055379 -2.344372 7.591558 -1.4078734 -3.2485158 -0.62094223 2.5461426 4.21151 5.372691 -4.8711395 -0.12108906 4.034059 -3.1170847 0.8621481 0.48795098 0.028706506 -3.8273861 0.46360415 0.1421049 -1.3714409 4.7837715 2.1461644 3.6038563 -0.43073493 -4.847079 1.2477506 -2.8947394 -2.8869395 3.0661416 -4.0963206 5.562723 4.0570436 -3.4901817 2.4676354 -0.045646522 3.0556862 0.47728837 0.35383952 1.2032905 -2.6826293 7.0105534 3.732613 -5.5518336 -6.9003115 4.797378 -0.0075424053 -3.3291821 0.9886943 2.4994245 0.18350503 -3.9375021 1.8453819 1.7783263 3.2065454 5.5087323 6.565792 -0.40713897 -0.85083324 -3.673706 1.4788462 1.364774 1.4263427 1.9422606 -0.1730473 -3.1869392 -2.1997528 1.9784489 2.6924014 -0.27097923 -2.7696376 2.3942685 1.4452521 1.1191398 2.6041024 -1.5749822 2.760016 2.243357 -0.96539485 3.662222 0.7806922 -4.941203 1.049169 2.4142232 0.25710666 0.13341483 1.3936384 -1.7397624 1.8172182 -7.0734954 -0.039309382 -0.004701674 -0.3325379 -2.61395 2.733155 -1.035234 3.0207248 -4.340948 -1.7607625 2.64583 1.2050318 1.3593278 -1.1144669 0.11104187 1.060936 2.627619 0.5910316 -0.39151567 -1.5694423 0.3469261 -1.9928355 0.62283117 -0.011901839 -3.8245792 3.5212567 3.7465556 1.4687772 1.3444482 4.978317 -1.7557194 -0.24444729 3.0781906 -5.705485 1.482102 -0.69475406 2.2349172 -2.7054293 0.67039293 -1.6765523 1.3891249 2.341857 3.9711199 1.4455751 6.169248 -0.18089584 -3.0004241 0.58588314 3.5357172 3.1513057 4.769843 -1.2493776 -0.13656674 0.2252728 -0.05927512 -2.349863 -3.4847164 -1.8303233 -3.1844516 -1.3117956 5.4563527 -0.0075282604 1.2289265 0.46423915 2.2886503 0.96216446 6.2964983 -0.0922524 2.1344707 -2.6995397 -0.015613375 -4.462479 0.71054447 2.4908917 6.396099 0.85088915	N(delta)-hydroxy-N(omega)-hydroxy-N(omega)-methyl-L-arginine zwitterion is an L-arginine derivative in which the delta-nitrogen atoms carries a hydroxy group, one of the omega-nitrogen atoms carries a hydroxy group and the other omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-arginine derivative.
123743	4.773119 5.8223405 -4.3973737 -3.298923 -5.1516805 -8.094113 -5.5219126 -0.45387626 0.9097903 9.113422 6.391019 -10.356905 -1.6122705 12.212139 1.9645303 1.1177233 7.691364 -3.5819895 -10.441789 6.1172805 -9.864331 -9.235225 -9.578215 -2.8089345 -9.4226 3.2539322 0.69648194 17.699953 -1.65002 -6.869809 1.3226825 1.2222284 -2.7269878 7.349763 11.999368 1.9617894 -3.1770296 4.2311487 -7.524285 1.7084786 -4.8203115 -0.1301586 9.775828 -2.1596608 -3.810242 -4.410258 3.7200112 -1.6585889 -1.3404055 6.8127756 6.0247297 -3.4746006 5.8533006 -0.57241356 2.8859317 4.442325 2.3205655 4.963342 -1.5276889 -1.4247341 4.434866 -9.208589 -2.1865065 10.71297 -3.0510645 -1.2468674 3.9427576 5.9477105 1.6348555 -5.0958796 -4.3361597 3.5531979 -7.9543624 -0.527419 4.3990912 -6.0898542 -3.7505198 10.879449 5.2668133 5.763987 -3.3488734 -1.2427896 -1.6590384 9.141159 2.9442484 -8.00976 6.221887 -3.764122 16.163292 -6.424384 3.1389022 -1.853421 -2.4084191 0.8903245 -3.5766723 7.508171 -1.6164886 2.3145316 -4.038144 -0.59157556 0.44673574 -8.492385 -9.691931 0.26407635 4.900759 4.23564 -7.9473023 -6.6688905 -5.9992385 9.146668 -10.617433 1.0143346 1.8792253 -0.596498 6.1780105 -5.64878 -1.2963955 0.38980484 6.2580514 9.190697 5.1977057 4.231278 -4.880627 -1.9389546 6.831998 -12.799118 11.202627 7.644047 -5.418765 8.437426 8.194914 0.6288134 -10.385143 1.0764675 8.495954 1.8327928 5.775332 5.3256807 10.642204 7.2920785 -8.378608 1.3424933 0.121650875 6.291885 1.5875821 -7.2759457 -6.95034 5.0489893 -5.328125 -0.23436525 -3.5042825 -4.4625225 -9.377431 3.816745 4.3041816 -3.7305586 6.156657 5.1456738 7.0263915 -3.3979874 -6.3278146 3.3700852 -7.960769 -6.179373 -10.660096 -2.63295 8.461527 2.362341 -5.815964 -2.8151288 -1.468737 6.1118927 0.780689 2.8679216 -2.9673104 -5.630243 1.6446792 10.600942 -6.027379 -0.9461607 -1.361501 7.222865 -8.101976 -0.8542668 6.256301 1.5740976 -2.3447833 1.9279388 3.576572 6.3063574 7.7894464 8.866933 5.4354424 -7.5623302 1.6866264 1.613067 7.577063 1.9282004 2.9141636 3.4729085 3.1553388 -0.5637453 7.0619297 7.8924713 4.9567823 5.572789 3.7711186 -1.745998 2.56336 5.1848507 0.04076426 -2.2333133 -5.4668202 -6.2789874 0.8243139 2.731569 0.5572223 -3.3026037 -0.5344356 -0.072006956 3.9893515 -6.7646403 -4.526148 1.2265195 -3.0591404 -7.213026 -3.5087183 1.500668 -1.9910831 5.9551783 1.5783137 0.29673207 3.7527118 -2.7729325 3.996804 2.4127288 5.378574 0.048097715 -0.02537661 -8.798886 -7.7559943 -0.89736867 -3.3018384 2.58239 -4.141056 0.14789546 -0.45747924 4.398172 -3.0541148 -4.961971 4.814664 1.4426016 -2.9523191 3.9473207 -0.8334579 6.0707173 6.01755 -2.7698228 0.42372626 3.916523 -5.773293 1.63535 -5.3115234 2.0587053 -3.998148 -2.243662 2.759367 -2.7365088 5.468856 -1.0626838 -1.5185523 -3.5531225 -4.8511343 7.239991 9.329774 -0.9046584 -0.08060801 -0.7814268 -0.47112885 -8.45681 -11.013113 -3.276973 -0.07193046 2.2003562 3.7151117 -7.1185145 -11.553368 -1.420661 10.076901 4.4451804 2.8876286 0.24268441 13.169301 -1.9767203 -4.798009 -13.011487 1.7736597 -2.739848 0.8171468 5.064729	7alpha-hydroxycholest-4-en-3-one is a cholestanoid consisting of a cholesterol core having an oxo group at the 3-position, a C=C bond at the 4,5-position and an alpha-hydroxy group at the 7-position. It has a role as a human metabolite and a mouse metabolite. It is a 7alpha-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid.
61783	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Sulfur-35 atom is the radioactive isotope of sulfur with relative atomic mass 34.9690322 and nuclear spin (3)/2. The longest-lived sulfur radionuclide with half-life of 87.5 days.
53481850	7.5592136 17.48129 4.7684155 -12.130628 4.172235 -15.161203 -4.988808 13.340261 -6.6469293 8.591924 15.353748 -14.617039 3.0172946 -3.690538 -2.295333 -7.667524 1.067324 12.005629 -23.771978 3.543215 -12.479418 -8.836239 -2.843272 -23.188684 -10.159181 12.441169 0.23733428 18.7953 -12.767489 -12.49829 1.1457335 -8.189272 -3.7105782 12.583296 18.244337 12.009873 -6.752507 27.619452 -4.254469 9.809778 -6.7356825 -12.811236 -4.707519 -9.864505 -22.543316 1.0396131 -1.7469633 6.4213066 -2.2426264 11.542537 18.527708 7.3573146 12.507216 11.810682 13.391905 -15.10665 2.0407128 -2.264751 -3.836299 -9.742782 -2.1001148 -22.54223 6.1324615 28.395699 9.12889 1.934941 1.3985159 -4.715416 12.378604 -2.012677 0.28338712 0.90439117 -14.566554 13.293774 -4.073721 3.1523364 -8.1484375 14.720461 4.2849045 5.9955373 -12.345752 -4.164374 0.5661685 12.354155 2.2041576 -1.1856531 11.522823 9.167396 26.603079 -14.0628 3.2840912 9.794246 13.255051 -3.2848728 -1.9384658 -0.66665184 9.749623 -3.2703922 13.946463 12.558218 14.552218 10.869876 -12.751006 -3.435089 -18.398535 6.4367623 3.935507 0.4990154 7.7083936 20.537169 -10.58316 5.7826476 -17.997416 -2.5835023 5.3889303 0.81642216 -7.4710245 6.127144 13.543962 16.367224 24.70332 6.7152715 -18.43786 -0.9939825 10.679256 -31.320032 19.717237 25.266546 1.0935918 17.699509 22.743458 -10.6159725 -11.825485 12.401739 20.778618 -5.5820775 10.8915615 6.503705 29.68652 4.058998 -12.060874 0.41243753 -1.473312 10.488663 26.38773 -32.73679 -8.15861 26.66402 -20.076405 4.4067125 9.847699 1.5583608 -19.271528 4.563912 -10.122708 9.900489 15.693591 25.927158 33.145428 -5.1058464 -22.976217 4.5941935 -16.044422 -14.092026 16.02409 -1.1237048 18.727406 17.430996 -13.905001 13.713879 11.959955 19.92424 0.36275718 0.34664088 -6.5920224 -2.6795287 32.07505 11.111051 -18.8539 -22.589796 0.9484102 2.5965629 -10.961486 2.6495662 15.940588 9.453034 -1.0841364 0.6668931 10.561132 14.539664 5.3437147 28.453684 -1.9007025 -3.1208234 -0.8202956 4.5263486 6.1687946 11.876157 4.830443 2.6493516 -17.052221 -2.9508035 10.5628 9.849998 6.813579 -10.667343 1.2697667 0.332139 2.6250713 6.387348 -7.090044 -1.9531096 8.303304 -16.675013 -1.2441111 -0.1666155 -11.947471 -1.1358654 24.141912 -6.5646644 -9.682073 10.530776 -10.771029 12.086068 -36.217632 1.4515476 -12.397026 2.8621593 -11.95399 12.29057 3.5021076 8.112818 -11.20208 -10.457376 1.9200379 0.09932846 26.289448 -1.946651 -11.725076 -1.874939 -0.60969853 -3.5620024 6.935317 -7.629573 10.840416 5.2085037 1.1298248 -5.5801 -4.807378 15.550977 12.75858 -1.0322716 -1.4421079 1.8796468 3.6047997 -4.219164 11.493385 -19.38388 -13.018636 -5.8580837 4.271128 -11.836509 -0.2970199 -9.432919 14.595698 -2.3524728 3.111833 -12.057293 14.764671 -9.939099 -8.763505 -4.107895 4.91457 -1.0928698 8.030291 27.824265 -9.022383 -15.828765 14.35714 -5.7556443 -5.6369944 -3.6646183 -9.6176195 -3.984938 18.544632 4.553705 4.9956098 -6.0770917 13.236707 8.258137 16.925228 1.0717254 14.472046 -4.1742 9.018636 -14.286228 5.276654 1.4143417 9.38183 12.670546	1-oleoyl-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and hexadecanoyl respectively. It has a role as a Brassica napus metabolite. It derives from a hexadecanoic acid and an oleic acid.
135	-1.3948545 2.318343 -1.6076167 -1.5358713 0.43012583 -4.747179 -2.0539134 2.2260342 -1.778929 1.0228124 1.9157085 -3.024907 0.76156396 2.5443053 2.3163674 -0.42510855 1.4132866 0.5750662 -4.0787277 2.4699981 -1.942038 -2.435351 0.3009366 -4.104528 1.3002965 -0.69943017 -0.42954192 2.8574128 -1.5867008 -2.2544935 -0.7279581 -1.1812512 1.8719413 2.0941026 -0.27752814 2.8089452 1.3558515 0.9206365 0.2069113 0.8549462 -1.6894728 2.2221801 1.0975741 -2.2401543 -0.9491026 -0.88838243 3.3888228 -0.8651336 -1.1191711 2.5608528 3.4164102 0.5848057 0.94122213 1.7446992 -0.59164697 -0.3039254 -2.561791 -2.740545 -1.1490024 0.033445157 -0.6037165 -1.103183 -0.15539828 0.33347973 -1.5061328 1.1216077 0.06434324 -0.0123447925 -1.0095253 1.6751752 1.4022073 1.1742618 -0.5570208 0.64796597 -1.4288077 -1.9440819 -2.9944546 2.231382 2.6888666 2.7949312 0.9581328 -2.5369616 0.16691719 -0.30384666 -0.38775206 -1.3042217 -0.023161218 -0.54854304 2.8088157 -0.58311987 -0.3928 -3.0061195 -0.112944946 1.4083424 0.6681543 0.18583624 0.57733226 -0.8979511 -4.1418567 -0.57914203 -1.0054795 -2.0618374 -3.1827881 -1.5321182 2.190164 0.38218987 -0.97416794 -1.9152017 0.39678678 0.2609362 -0.94234526 -1.938008 -1.7004226 -1.2245885 3.0157502 -2.0350041 2.7541373 0.81543183 0.38140863 2.9117832 0.18674575 -0.38876015 -2.2010922 -1.3365902 3.3615437 -1.8086358 1.9270173 3.2727795 -0.3952943 0.6220977 2.0310173 1.6212327 -3.9959416 0.34493816 2.891657 1.9637226 -1.351979 -1.9151547 2.289681 2.4003143 -0.8744637 -0.29932204 -0.42624706 1.6702181 5.064103 -3.8096707 -0.94391674 0.9959907 -2.9517574 1.3913271 3.9630566 -2.6086762 -5.0977407 1.1078825 -0.34607196 0.5508224 2.7734349 0.025676243 0.6304909 -3.3151658 -1.0868964 -0.89086145 -0.6213645 -1.2235752 2.5489259 -1.9850465 5.5515137 1.732184 -2.3365936 -2.2064223 0.30270705 -0.3057435 3.2786021 -0.17305392 1.099526 -1.0514283 2.7750237 0.7141006 -2.551669 0.3269904 3.7595136 -1.1345891 -3.9690316 -0.35076392 1.7311814 0.24032398 -3.2762396 0.40560156 -0.8079837 0.73647875 3.9062793 -1.0409992 0.31816354 -0.36898974 -3.4916565 -0.70953876 2.8785322 -0.13239592 -0.4205505 -1.1312405 -0.9111834 -4.4187336 0.5060771 2.2005866 -0.041476462 0.088847734 1.5085702 -1.0668312 3.4722934 2.0700407 -0.38928246 3.1959693 0.647161 -0.25847784 2.9462895 0.45914996 -1.9378744 0.6223185 1.0437198 -2.1511981 0.7536023 -2.538134 -4.1907763 -0.5924798 -3.4949493 0.44042102 1.8076615 0.43916285 -0.060398698 -1.1778438 1.3340966 4.6169605 -0.000437228 -1.2298496 -1.3699601 0.19919568 -1.3637487 0.4426496 -0.18480486 -1.2037524 -0.0121867545 -1.3833828 -1.6868391 0.67795587 -0.5379291 -2.5657895 1.7331583 0.23790538 -2.2083771 1.1210095 1.9035658 3.0575218 0.6161873 0.071306616 -2.0617416 -0.030157715 1.9165047 -2.028683 0.18879673 -2.7733068 -1.0100794 -1.8224555 -2.648131 1.1525689 -3.5056734 -0.99003565 0.078481816 0.5654064 0.4174683 1.2393879 0.7080136 -0.12946476 0.5585907 4.61736 4.2129245 -1.681818 1.0246625 2.2548282 -0.23859675 0.2630596 -3.2372396 -2.6653574 -0.8509501 2.6582947 1.4725239 -2.0971856 2.0053542 -0.26788628 2.1526783 0.030745594 1.7239183 0.06431098 3.0005836 -1.1192477 0.16086149 -2.5636678 1.5995612 -1.1777805 1.9195688 2.6152782	4-hydroxybenzoic acid is a monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring. It has a role as a plant metabolite and an algal metabolite. It is a conjugate acid of a 4-hydroxybenzoate.
21145376	1.0586351 0.8845672 1.4201244 -1.5923463 -3.2094383 -2.8174608 0.23337328 1.180842 -0.87693805 3.1055024 2.846598 -1.0094011 1.0831577 0.35700274 -0.4422663 -1.5704926 1.9800664 -0.23329988 -4.4970145 0.8511182 -3.8272538 -3.520612 -0.6772537 -3.557824 -3.0839996 0.5174902 2.0212505 3.5422292 -1.5311303 -2.2207928 -0.5596335 -1.933991 0.073968776 4.0781956 2.5503116 2.5774913 1.8081634 2.012294 -0.7877936 3.8370929 -1.8410084 -0.9150367 0.50188476 -1.6145992 -2.0014417 0.77697515 1.8077816 -0.09901501 -1.1519483 1.897578 3.6412916 0.9415033 1.9823874 1.2514577 2.4631057 1.9477203 2.0818 0.24423027 -0.8097931 -1.5157189 1.5754716 -3.0928462 1.8633784 3.089086 0.4884197 -0.14571798 2.200628 -0.4715237 0.8769845 0.05705601 0.12298188 2.0732527 -3.485396 1.0312102 -0.9841354 0.4890549 -1.3953596 -0.3666056 0.57270825 0.50855565 -1.2034526 -0.7977712 0.24669111 1.2068219 1.0939637 -1.7772382 1.326208 2.6542585 1.9981235 0.7292377 -0.9980374 -0.73574716 0.1124635 0.84042037 -0.59729564 2.553691 1.6904172 1.2714449 0.20266043 0.6975861 2.0519128 0.3704407 -0.5003029 -1.0604693 -1.7224743 -0.4315596 -1.9064965 1.8387021 0.9909141 3.0879555 -2.4140422 -2.3130765 -2.4596753 -1.8512266 0.9581355 0.39358994 -0.3309796 0.6088664 1.5779486 1.3845724 2.0092206 -0.8187997 -1.4155189 -1.0335627 -0.1342659 -2.4908984 2.6234534 3.537728 -0.034899846 3.0891953 2.3161461 -0.46757308 -3.7002792 1.1907327 2.6937766 0.8622964 0.549739 0.85192066 4.6357937 0.2378659 -2.665903 -0.84613127 0.5266535 2.5131373 3.7068121 -5.2670107 -1.1956758 2.0083303 -1.572567 1.1529824 -0.386041 -0.9802332 -4.181887 1.4530762 -0.07320969 0.485375 1.4866176 1.9755807 2.5933275 -0.32837325 -1.6617767 1.3383938 -1.633148 -3.049543 -0.42187077 -0.9656971 3.6193917 2.3813565 -2.6996067 0.11018913 1.0027814 4.2780547 0.6657983 0.29967374 0.4522472 -1.4332869 4.734017 4.157156 -1.7307901 -2.13558 2.4173028 -1.2152025 -2.3716903 1.4900807 0.5780426 -0.7965394 -1.5888083 1.1491708 0.92982316 1.4015752 1.9652079 2.861344 1.1387318 -0.83783865 1.1818635 2.3410592 1.534951 -0.46612564 -0.026265688 -0.27510452 -1.3419783 -0.24010208 1.5285792 1.7163093 -1.4774832 0.18020436 0.7379824 -0.25993177 2.151478 1.3506035 1.3181871 0.3915288 0.04922589 0.41545445 1.3279244 1.7748041 -2.717726 0.54471165 1.9953415 1.0859948 0.6129012 0.022991873 -1.2330045 1.60267 -4.2723837 -1.9205916 -0.58298016 1.5840523 -0.6121562 0.16941187 1.030169 2.6415465 -0.82876635 -0.9262366 1.2170862 -0.03846109 1.9852679 -0.96098405 -0.49092332 -1.3175436 1.5172408 1.7833815 0.65241325 -0.93158174 1.8570178 0.45644802 -0.15716651 0.5472268 -1.8529149 0.60614026 2.8785167 3.2589016 0.4757139 2.0427136 -1.7346028 -0.47188044 1.3759253 -1.562512 0.38416466 0.54608727 0.62505436 0.2630213 -0.92777145 -1.2351478 0.20363507 0.43450224 1.9331018 -0.18751988 3.3758194 -1.1116084 0.6171987 -0.45656818 1.3534935 2.3604367 3.4657454 -0.3220676 -0.83250785 0.0036705881 -0.6903035 -0.8608951 -2.3207076 0.03403023 -3.1775184 0.24251975 3.1675212 -0.45999682 -0.5471462 -1.0591664 2.2493958 1.2328366 4.769601 0.8390287 4.3306513 -2.6899962 -1.1068723 -4.51421 -0.9763768 2.6850028 3.134256 0.7464561	(2R,3R)-2,3-dihydroxy-3-methylpentanoate is a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a valerate. It is a conjugate base of a (2R,3R)-2,3-dihydroxy-3-methylpentanoic acid.
5282775	3.038812 4.037474 1.4490125 -8.346849 1.8476492 -4.6798134 -3.0063603 6.8409286 -7.236458 4.7779627 6.258921 -9.660354 2.4490767 -3.4895635 -1.7758031 -5.2336097 -0.63678783 7.4776745 -10.45071 -1.1063769 -4.891325 -3.5061479 0.71750426 -15.973459 -2.7464175 9.593529 0.7101509 10.719948 -7.143138 -6.315569 0.7827336 -5.5926065 -0.40810955 7.196457 8.606305 7.614333 -5.995859 16.800606 -2.5318918 9.049364 -2.1175332 -11.20113 -0.6716263 -2.1980937 -12.11992 0.6956089 -3.185907 3.717228 -1.2063051 7.0694814 7.9309077 5.025253 7.490454 7.552249 4.596991 -9.179778 0.98680127 -1.6674843 1.8311923 -4.1835165 -1.7447883 -13.04876 0.32941392 15.413781 7.4449043 0.6127805 -1.2343724 -1.5339742 4.4406705 -4.166894 0.7271013 -2.8938615 -4.9645667 6.7248945 -2.0701914 0.63234633 -0.67793643 7.2537875 2.3558216 1.1540419 -7.739509 -1.9584231 1.1923192 9.344672 2.261026 -0.42968893 2.5835345 3.0078409 13.792697 -8.002161 3.1795135 8.3995 8.281468 -1.9104521 0.73884773 -2.0662165 1.0396068 -0.4013813 6.1899366 8.97231 5.899274 5.2557745 -6.340838 -0.7892802 -10.719409 7.4781804 1.7714205 2.0359366 5.366541 10.476476 -5.3538365 7.7562175 -10.415356 -2.8684375 0.3141965 -1.0142677 -2.1010642 5.416817 7.098281 12.263081 14.188755 4.629171 -6.3033004 -0.46758664 5.062624 -18.181341 7.715936 12.853284 0.35852325 7.7541842 13.769989 -9.578259 -4.2418485 3.8825126 7.972987 -3.8672736 5.9557166 3.4615045 16.162472 -0.30273718 -8.193776 2.0175457 1.1401469 5.985374 12.486023 -18.661745 -7.055516 12.808999 -10.4013195 1.2722201 2.813884 -1.2632855 -8.841085 3.777982 -6.2591124 4.4972897 6.2843966 12.290612 17.828579 -0.7959988 -12.597348 3.6567101 -6.2674747 -8.55828 9.412552 1.5779768 5.9962344 12.197186 -5.2079945 8.817898 4.611362 9.661535 -1.459262 1.7704108 -2.8172886 -0.30468762 16.045925 5.23152 -14.704155 -14.333893 1.7097154 1.6112407 -5.5205507 1.5463371 9.395526 6.0638685 -3.4272342 0.008976579 6.3721075 11.090784 2.8577538 15.155711 -3.5472832 -1.281904 -0.5549475 2.8920588 2.105393 8.392715 7.374413 2.1212077 -8.17491 -0.34637305 3.895639 3.6580276 1.6358382 -10.186119 1.3221629 -0.44764727 0.73302937 0.004643075 -5.460532 0.42746204 7.1310444 -12.467611 2.422372 -3.3962271 -8.165504 -3.4381266 10.693992 -4.9498897 -4.6156487 8.499545 -7.0173244 6.121842 -22.07411 3.443936 -6.4773946 0.25591266 -7.959676 9.138142 0.41293263 1.9164932 -6.4043374 -5.2581754 0.5444488 0.81782866 13.521308 0.0404818 -5.6166534 0.33246273 -2.2130764 -4.1548553 3.4698038 -2.3499725 2.8251083 4.3877716 3.038619 -2.9169846 -5.57144 10.213085 8.080721 -1.913735 -2.229522 2.9564402 2.0912287 -4.1821365 8.516252 -8.843416 -9.196524 -6.255543 1.9811594 -7.31093 -1.76849 -4.985272 5.6387167 0.23362568 2.0235553 -8.909992 9.243264 -3.7978084 -7.2989726 -4.6652536 1.95275 3.601754 -0.99719566 13.935436 -5.255592 -4.1560073 8.482822 -6.3779783 -7.664276 0.05255759 -3.3052971 -3.548624 9.775537 5.552407 1.9439943 -1.3785282 8.258759 7.9927645 9.75962 2.4836357 6.400697 0.24705073 4.3307114 -7.3487396 7.619979 -0.4046884 5.195267 6.160686	(17Z)-hexacosenoic acid is a very long-chain monounsaturated fatty acid that is hexacosanoic acid having a double bond at position 17 (the Z-isomer). It has a role as a human metabolite. It is a conjugate base of a (9Z)-hexacosenoic acid. It is a conjugate acid of a (17Z)-hexacosenoate.
5282449	3.399877 8.408172 -3.54907 -5.157371 -0.48821467 -1.7214398 -9.440402 5.5804486 -4.3438926 4.4811406 9.016487 -8.997058 -0.7941442 9.290646 1.6917412 -1.2163169 8.579967 2.9674902 -10.427091 3.5673065 -4.860197 -1.1934484 -7.531157 -7.241823 -2.373575 0.65503097 0.69313323 11.391258 -4.435822 -4.1237283 2.2711513 0.34780836 2.2885132 5.073478 6.1365147 3.4069152 2.177817 3.9740872 0.25568223 -2.8145401 -3.2413592 -1.1249874 1.8665895 -4.0905056 -3.5936427 0.08151289 6.8869486 -4.918465 -2.153308 3.1901205 7.0761366 0.86730254 3.7182217 3.82915 -1.9143915 -0.33786577 -1.1584654 -1.6964694 -4.893461 -3.5132022 2.8051937 -2.9729757 -1.0218403 5.589386 -1.186149 2.157605 0.6112658 1.6773086 1.5677195 1.9789414 1.4814674 -0.032826893 -4.4061985 -0.38778 -1.6403236 0.62870276 -1.700514 11.112208 8.973766 8.364192 -4.6417384 -5.411737 0.71412593 5.8331594 2.1028802 -2.4385474 1.0989478 -0.86495364 13.5713825 -7.223745 -2.8570654 -4.7066817 -0.41532692 0.1483615 -2.88541 3.7712479 -0.89428747 -2.328258 -4.1830206 3.3349996 -0.6514841 -5.5269337 -8.604782 -2.702263 2.3594995 2.0794394 1.2735895 -3.8344324 0.76714814 5.105452 -5.556674 -1.5309293 -4.9910855 -0.37334606 8.722841 -4.6439705 -1.0415787 2.2110758 5.457027 9.485723 4.192875 -2.390908 -6.2818217 0.15488425 9.190093 -9.559624 11.500166 7.7725825 -1.0601027 6.977748 7.369992 -0.8041194 -10.896972 7.660782 12.170804 1.2799021 0.74513876 -1.9437652 5.4324903 8.08495 -1.3070856 -2.6289465 1.652076 7.279146 6.6678247 -7.566535 -5.0939674 8.63596 -7.830224 1.3404639 5.9899726 -1.6769145 -10.085843 0.47303665 -3.90759 -0.60956794 4.9480953 3.656356 6.045384 -6.852753 -4.5089083 -0.8673879 -10.709207 -5.5132575 5.781104 -7.364949 10.495224 6.450556 -0.68237257 -2.9374828 -2.0360634 -1.7523434 7.590479 -4.0169916 1.6159163 -0.8367334 1.6749961 -0.29109183 -6.2774024 0.87196314 5.190289 -1.5367754 -3.5133107 -1.2087399 7.2447 0.4195016 -0.35644305 3.4865923 -1.7022419 1.4949814 8.552984 0.81399775 3.0158334 -1.4695863 -5.500566 0.9258021 -1.069473 -1.7271441 0.46334678 -0.22881162 2.8124964 -6.9968076 2.1016681 3.312463 1.2775495 3.7817318 1.5172408 -3.6075377 3.8882947 4.0711956 -1.662171 6.1373253 4.0981264 2.9637344 6.23743 0.43177813 0.7500562 -0.24459551 -2.07906 -0.1499123 4.245764 -7.914388 -8.490185 -3.4823864 -8.411134 -0.7021129 4.6755114 -6.527497 0.4827874 -2.8040981 -3.489696 4.583197 1.6541159 -2.9806385 -1.1649934 3.6657116 2.4687412 -0.281608 2.5831218 -2.5065036 0.671935 -8.591449 -6.382181 -1.3796141 -1.762498 -0.30861855 5.161211 1.8545454 -3.808535 4.922408 6.902607 4.696474 8.507001 -0.38277614 -5.776462 1.0352026 6.8012147 -9.730881 0.06083119 -8.935162 -2.2401888 -3.481859 -5.350259 5.3487277 -4.844968 -0.12617534 -0.09015568 0.22536024 3.8310256 5.329865 1.4778347 0.4447614 1.692523 6.3468237 11.981442 -2.7046208 -0.17703995 -0.15532355 -1.5312328 -2.1473348 -8.886376 -5.9094415 -6.752652 3.465053 5.302398 -3.5244217 2.450832 -2.752392 4.6103263 -0.37475836 2.1445448 -0.24918017 8.3034115 -1.7515503 3.5258913 -6.3168416 1.8936579 1.3585851 -3.023605 3.4887013	Pibutidine hydrochloride is the hydrochloride salt of pibutidine. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It was in phase III clinical trials in Japan (now discontinued). It has a role as an anti-ulcer drug and a H2-receptor antagonist. It contains a pibutidine(1+).
441102	4.880069 12.759322 -2.7558377 0.29377064 -1.5497906 -13.163231 1.8632178 7.934579 11.980095 4.0162005 6.817351 -7.6727996 -3.6688955 16.185453 2.117333 -1.6530021 9.586072 -0.5636343 -23.662327 11.741611 -7.2493606 -14.67784 -11.785873 -1.7582495 -9.536332 -0.63214517 -1.2752504 11.74189 -1.7970425 -9.393641 0.90862346 0.022684172 2.938661 9.3330145 15.1666155 2.850098 1.0110315 8.773691 -5.422514 -4.9136515 -5.78269 8.235995 1.9636817 -7.6278334 -7.3230667 1.0057008 3.3161018 0.69329405 1.8621498 4.9565983 11.260625 -7.2617383 6.1986074 5.3204236 8.329083 -1.7560076 -4.459053 -0.85479367 -8.9772415 -3.2013183 3.9114406 -2.0928698 2.779432 12.250788 -6.226103 -0.94709074 3.0584035 7.131382 4.37222 -2.5876064 0.38662136 3.3812435 -13.262473 4.1604576 2.0448544 -1.9604063 -12.633267 10.86731 6.2213917 6.762706 -5.68109 -7.2996593 1.9515334 5.3100066 -2.549624 -3.5495284 10.465197 0.74811107 10.452633 -8.682017 -2.4086814 1.0975065 2.1703026 1.3514206 -6.935315 3.8153253 9.028704 -0.5284684 3.083647 -3.000423 4.5940127 -2.4728372 -13.315526 -1.3581235 7.802372 1.0985384 1.1928692 -6.0365844 0.0682707 11.180582 -10.093087 -0.6085025 0.060273286 -1.649786 13.164143 -4.145791 -0.47212508 -1.7434074 9.001041 6.372632 8.20427 1.6482005 -17.131115 -2.420712 9.028434 -15.876159 16.664837 6.5919924 -3.5080512 11.687161 5.2334576 2.6631503 -16.719656 11.970335 21.725103 2.200463 12.501072 2.6831455 12.809498 16.666412 0.060499407 -3.3180385 -2.8756866 5.9115496 16.882689 -6.4664645 -5.877703 17.236197 -11.70753 -0.0028121695 8.22438 3.2540867 -21.003891 -0.29960358 -2.139788 3.4517038 14.898835 10.680613 9.673875 -8.0985 -9.127998 0.35835746 -18.673645 -0.9647733 1.7241513 -7.6126 22.462477 7.919606 -12.731231 -5.2654424 6.71634 8.198605 9.106358 -4.6980276 -2.9192643 -3.9811187 13.35323 8.051637 5.0940914 6.508815 -5.8865194 1.5962691 -6.831829 -0.6222474 5.5275817 -4.070345 -1.6235552 -1.2476168 1.378212 -4.184665 7.450845 6.9309263 2.7790356 -2.1503246 -1.0942022 5.7828636 3.1564972 -4.7322927 -4.594096 2.688188 -3.1647143 -5.4066787 6.2988267 11.0935335 7.628707 5.2984185 1.6753621 -4.955794 5.5902777 8.886235 5.4944224 1.4258165 -4.8285713 2.13795 -1.4558564 4.3321977 1.7419648 4.8780766 2.8343713 -3.0203853 -4.6894403 -9.610243 -3.748383 3.7660458 -6.9100065 -10.356891 -5.1595325 -2.1206918 2.5701993 -3.2857673 1.7741435 6.389542 1.7094125 1.0968931 -4.9208245 -0.96038306 8.130211 -2.0271363 -5.6132436 -7.780451 0.3436787 -5.0879 -5.782092 -1.1978693 5.258585 -2.9262395 1.6636163 -2.0273569 -1.7213798 -3.730513 5.8606524 4.378827 0.50454617 2.4836273 0.9658363 7.634768 0.54555535 -12.634974 -2.5091236 1.1700734 -5.9368663 -2.6988904 -5.486567 0.6655732 -0.97695684 -4.0477786 3.8462129 -0.6557751 2.6509237 -1.5869972 4.2446365 1.5345721 2.794438 -3.9651742 12.0587 5.0724688 1.5919567 -6.5982313 0.4365782 1.0900744 -1.5332524 -7.933414 -5.5756955 3.589216 4.269007 -11.7143545 -4.8771653 -3.7461839 8.996635 1.0590173 0.025243893 -8.51623 16.219467 -4.558379 -1.0165153 -11.251338 -3.7484946 0.44919306 1.8903161 7.1110516	DTDP-4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose is a dTDP-sugar having 4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose as the sugar component. It is a dTDP-sugar and a tertiary alpha-hydroxy ketone. It derives from a dTDP-L-glucose.
53484027	-3.1433542 4.9598575 -1.9878626 -2.8115602 0.8044065 -4.767981 -5.030508 3.2272515 -1.3448741 1.7833536 3.4282546 -4.81459 1.2600935 6.107998 2.799398 -2.4326832 1.2100446 0.49659675 -8.309842 3.5427144 -5.006894 -3.0173154 -1.5509523 -5.2025313 -1.5256908 -0.22181524 -0.31013122 4.0343304 -1.6653125 -4.6348104 -0.45080855 -1.0303224 3.3828979 3.2776256 0.8312108 4.937368 2.4485753 2.8287818 0.9451719 0.7798061 -0.59627163 1.3738333 -0.4231555 -3.143828 -2.8489385 -2.0985126 5.250117 -1.6615353 0.10394747 3.2507534 5.6975927 -0.3633266 3.4439268 3.9427881 0.31397563 -1.9289176 -0.56617635 -3.3555512 -3.7635283 -0.28607947 -0.88530016 -0.23201011 1.1457558 1.255321 -2.6507082 1.460113 0.04412613 1.527601 -1.1802173 2.471755 0.6804747 2.8417418 -3.9090424 -0.81064934 -2.3562074 -0.2737973 -4.9141245 3.5324535 4.7224107 5.3373785 0.30493107 -3.7902591 2.0961876 1.9779813 -0.75311303 -0.98103064 2.1517031 -1.1564864 5.1521034 -2.7885613 -3.3315103 -4.085339 0.5075259 1.3824984 0.21630813 0.8844937 0.362261 0.009339146 -3.8264697 -0.17422687 -1.9035126 -2.7639716 -4.6250978 -2.7718809 2.972817 -0.825575 0.4083395 -2.8369293 1.0427272 2.9002266 -3.2795343 -3.9797013 -4.4999194 -2.2070892 5.5110617 -3.2580001 3.625333 1.7158978 1.8254442 5.406339 2.7861135 -1.759532 -5.534906 -1.8047075 6.6946425 -5.544684 7.40547 4.4743886 0.45336777 2.8848836 5.0490522 0.62386894 -7.071617 2.3986819 7.936408 2.3071015 -1.1160226 -3.9281836 5.52951 6.613511 -1.4669008 -1.8445324 -0.22147144 6.043578 7.795109 -6.4076915 -0.9371989 2.3240032 -7.1826477 0.77441937 6.6109657 -1.9361798 -11.935269 1.4712007 -1.3378228 -1.7479141 5.0128074 0.5830743 3.1319265 -7.3660984 -2.02485 0.3961118 -5.3380256 -2.716135 5.189686 -3.9670577 7.3103237 2.7160823 -2.010079 -1.725417 -1.2735642 -1.7524656 6.000356 -2.0235174 3.10548 -3.6680162 4.4404354 1.9119111 -3.1016233 -0.5177601 4.734725 -1.1988121 -3.1603289 -0.854727 5.154237 -1.3132553 -5.246772 3.131741 -0.70877504 -0.63047916 8.220929 0.26605737 -0.40561306 -2.5170128 -3.917753 -1.18628 1.6764786 -0.886991 -0.6697726 -2.2129328 0.9618829 -7.051042 2.15316 3.133326 -1.3716075 2.702835 0.7159704 -1.5669497 5.4009724 2.8666878 0.69797266 6.4440746 2.9423246 2.7322667 4.9899144 2.841469 -1.9478828 2.6299052 -1.4545858 -1.5021877 2.0606782 -6.9108973 -5.434612 -1.9405471 -5.437012 0.50794953 5.128651 -2.7347476 0.5417584 -3.6275334 -1.7254665 6.031187 0.82303137 -3.4017255 -0.49199 0.8976585 -0.372469 0.38044578 2.3536386 -0.024277478 2.1437018 -4.396777 -3.4691956 -0.678208 1.0491397 -2.64826 3.9118483 -0.040617216 -2.8660436 1.6587559 4.4936 4.006548 3.4968529 0.15784481 -4.1561356 0.49331972 4.528271 -4.654162 0.3284147 -4.898203 -0.74649173 -4.061879 -5.797175 3.4831922 -5.888825 0.23039867 -1.7408813 1.6005882 1.8404955 1.9553971 0.77253175 -0.1315049 2.365157 7.153498 7.8018503 -3.4020205 2.9387906 3.0171297 -0.19840023 -0.9519372 -5.298929 -4.2173543 -1.982868 4.792202 4.467669 -3.0881658 2.1254253 -0.30334863 4.3307695 -2.131515 3.2586317 0.5891228 5.2053294 -3.1387045 1.4721298 -4.012949 0.62881947 0.96246934 1.3573674 2.545045	Caerulomycin J is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and an (acetylamino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a monohydroxypyridine, a pyridine alkaloid and a member of acetamides. It derives from a hydride of a 2,2'-bipyridine.
5288377	-1.689111 6.408228 2.7430654 -0.195027 -0.40390956 -17.95748 2.0260158 -0.56589675 10.234965 3.0147512 -1.8546972 -4.6870766 -8.266979 5.695314 3.5609956 -1.649209 4.309643 -6.36566 -19.090036 9.249039 -4.8195653 -11.69973 -8.249082 -4.6777816 -7.088146 2.4761388 1.5841336 4.225059 1.1000435 -3.7174897 1.0218186 -0.35975394 3.4624329 7.9060435 13.946746 0.5844351 -3.9063914 7.3155637 2.4751587 1.0556667 -10.013494 3.1949272 -1.7129637 0.8820357 -2.508632 0.6941832 -0.7624531 5.131311 -1.7784123 16.59098 5.367701 -1.9519147 7.4307914 0.82454884 11.970645 1.4114829 -3.7439666 7.4010453 -2.6839938 -1.4386977 3.6545985 -6.2935653 0.5546703 4.593749 -5.7399173 0.08777152 3.2233458 4.546469 -1.3234489 -6.2449274 1.4284818 4.3293967 -7.2726526 2.958763 0.40703434 -6.4365425 -13.21653 9.2773075 -0.5245818 2.516257 -6.2752533 -7.124653 -4.0717497 2.7842522 4.189635 -1.8705258 6.5196433 2.5978482 5.0653563 -2.564724 -0.62353307 -1.4352345 -1.4363008 2.9002945 -0.95779544 -4.258417 6.5480604 2.7396708 -0.30761206 -3.600711 7.041747 -1.4031804 -11.146331 -0.25114787 8.397901 3.5881736 -1.2603579 1.8274295 1.0456527 2.2963395 -5.692492 4.764847 4.183583 -2.2180715 11.110545 -8.431439 -3.0525677 4.764928 8.584993 6.7205987 7.536058 2.1644921 -9.420053 -4.134248 4.3348837 -14.717164 12.50649 6.6819987 -11.156024 5.994142 -0.4491471 3.3476076 -8.842739 11.865565 18.183313 3.9297218 4.797005 -2.3244143 12.575007 10.611953 -6.463706 -0.14160484 3.8746355 3.0962818 17.678776 -5.7767067 -7.1594515 11.838167 -9.681082 2.1707401 7.921403 2.4728894 -7.0704494 2.186755 0.18871807 5.324388 15.523498 6.6377926 14.749498 -4.090117 -14.894691 1.4019963 -5.945183 -0.37540534 3.9202476 -2.7095957 24.178679 5.955632 -8.39108 -1.1218886 6.3215914 8.818367 6.797393 -1.6172141 -2.3469517 1.510948 9.858892 9.520334 -2.6815326 -0.034039177 -8.405232 1.2208227 -9.621813 -0.3671162 1.090962 -3.1620135 2.891143 -7.290341 2.3390255 -1.2858852 6.3954678 4.331299 2.6247184 5.5719714 0.14498614 6.182583 2.5006182 1.3947287 1.3637642 0.81325734 0.600476 -0.5037711 4.489786 10.879702 3.8471196 -0.31706256 -1.3106165 1.0419539 0.6730913 7.0033712 2.0560853 -1.1077842 -6.4680614 -2.694202 -2.84226 6.292783 -2.185876 -0.1618456 4.1958685 -5.530004 -2.3271513 -2.4348273 -0.9764129 7.9675107 -3.049307 -8.662249 -7.4143662 2.306529 3.917659 2.5678592 1.0243598 2.8230088 2.2513208 2.475382 -2.4865682 1.1052393 8.922977 -0.44369385 -10.4001045 -4.738388 -4.0865154 -2.2652302 -2.400905 0.11257562 6.4033384 1.3239836 1.4876282 -5.1630926 -2.420629 -2.6207776 3.5378354 2.6051462 -6.4930735 5.260538 6.2065053 7.622442 0.6191522 -12.128417 -4.9720826 3.6618874 -6.5170536 -4.7251105 2.2148185 0.4779056 0.5386574 -3.0869777 6.557295 3.218985 7.383853 -0.7593432 0.43954316 1.162162 0.99801135 1.3309621 12.153058 11.81993 -1.0587101 -5.440524 4.5970325 4.918994 0.5917556 -2.8993132 2.3036816 -0.6731052 7.566743 -7.2616453 -4.986124 -3.6667352 9.774562 3.3984294 3.707846 -5.6063523 13.849972 -1.2990564 2.291878 -11.887008 -1.1785216 -4.2836256 7.23306 2.962579	Beta-D-GlcpA-(1->3)-beta-D-Galp is a disaccharide consisting of beta-D-glucuronic acid linked (1->3) to a beta-D-galactose residue. It has a role as an epitope. It is a member of glucuronic acids and a glycosylgalactose.
29927686	-2.7656007 6.0858364 0.115524456 -3.0939813 -0.24885958 -17.142088 -5.0166736 3.6946561 4.3192883 2.672104 7.243364 -10.275033 -3.6758764 12.884718 8.131865 -2.4910424 6.588886 -2.458368 -19.945711 8.848203 -7.146851 -11.197827 -3.0271297 -8.588457 -0.525244 0.8237791 -0.4312245 9.414161 -2.653615 -4.173382 -1.1824669 -1.9656718 6.4957247 7.0478272 7.1954064 4.530776 -0.19114375 4.9084396 3.3509011 0.31588662 -5.747709 2.548467 -2.0659008 -6.7033944 1.6204362 -1.4035021 8.421181 -2.6437166 0.3230187 13.897585 9.917039 -0.67219555 6.2290883 4.850792 4.367096 2.7942588 -7.7791495 -2.4491336 -5.3942566 -0.7273837 -1.7380029 -5.250821 -2.6590526 1.4454262 -3.024634 0.59927166 2.5287933 4.4446926 -2.1461563 1.6975083 4.581109 0.5521661 -4.076675 2.2254739 -3.7582955 -7.44513 -14.194286 14.105181 7.5606394 8.357978 -2.434479 -9.889476 -1.5682352 0.8871672 2.450607 -2.0750828 1.959454 -0.19501844 10.629992 -5.198922 -1.8258234 -8.413994 -2.5052073 1.1645448 1.0269599 -1.1672362 4.442531 1.528549 -5.528829 -1.6592361 2.3295224 -8.983302 -12.61936 -2.5222514 9.340514 3.031246 -1.3278863 -4.530057 2.8919277 -0.8152937 -8.034891 0.63477135 -0.17169106 -1.2353057 13.905406 -7.6873493 0.07045679 -0.5514369 7.524451 10.271708 8.347727 0.49268904 -9.438642 -6.364416 9.97397 -12.961664 10.5366335 9.328782 -10.005216 4.0103726 2.6237204 3.1139433 -11.539222 5.8586345 18.41837 8.098769 0.81362057 -6.103879 8.976808 12.36723 -5.0079107 -3.9280877 0.32393286 8.476072 19.065765 -8.266594 -3.374391 6.0709476 -10.007128 0.5021907 13.168547 -2.446933 -17.529812 2.2519577 -4.7136726 4.87494 12.306969 3.2603207 5.4513307 -10.098916 -9.645412 1.8719709 -4.2628903 -4.095228 12.146637 -6.0424385 22.338915 7.4523215 -6.502076 -5.1348186 2.4108374 5.820825 9.516441 -3.3507876 1.3849696 -0.17728597 8.791429 4.625321 -4.8740935 3.1929696 1.7481635 -1.7285168 -13.912028 -3.3170645 3.8020608 -4.3376207 -5.4889693 0.31067145 0.2872725 1.5099539 9.607486 0.95145625 1.5634131 3.6598434 -8.758769 1.5817308 5.10439 -1.0289148 -2.018521 -2.44714 1.0915059 -9.811968 4.177587 9.289674 0.89878786 -0.5923438 -1.094657 -0.9111804 5.691628 5.9495177 -2.1396112 5.4256988 -2.8918588 -0.4705446 3.3517869 4.520483 -2.5221884 4.2807584 0.008200884 -6.1512265 0.93823695 -10.446174 -6.7776995 0.4451456 -7.144996 -5.1206446 5.466732 -2.8710184 3.3000636 -4.351426 3.775133 11.125903 3.278914 -1.0530734 -5.3928046 -0.13867389 2.3262064 0.6037937 -4.028574 -4.4843793 -0.41897973 -8.331454 -7.4558353 -0.5059892 5.4126816 -2.2472255 5.1828523 -1.9820307 -4.1845884 0.94809186 3.0672836 7.5855966 0.94427353 3.1239438 -1.4909616 3.2685153 4.1699796 -11.75631 -0.46347886 -5.511234 -2.6288502 -6.8321815 -3.528517 5.4554415 -8.127483 -1.3629285 0.6790912 2.4653475 4.844984 5.415416 4.9506526 -1.5937085 1.2331192 12.94148 15.562378 3.1442404 5.5034423 2.7397227 3.1771407 0.77492875 -8.355817 -9.081467 -4.7263145 5.8368516 9.113551 -7.9023848 1.1574562 -2.5115545 12.107114 3.2454715 3.387283 -1.219669 13.545641 -2.9982457 3.5458152 -9.739251 1.3067176 -4.712166 6.1808085 4.656394	Scutellarin(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of scutellarin. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a scutellarin.
6657	0.061692767 1.2467374 -0.9618702 -1.388305 -0.5313801 -2.303113 -0.6087171 0.97376513 -1.6250246 0.22439104 1.5977246 -3.5551336 0.31496584 -0.2827807 -1.2864177 -1.0329788 -0.78699625 -0.6500933 -3.5009942 1.5752772 -2.0464716 -2.1283462 -0.3399911 -2.0051048 -0.74597836 0.50515497 -0.1392739 0.54809844 -1.2688648 -2.2855675 0.37520677 -1.2503278 0.31233972 2.0709393 1.5766646 1.3670789 -1.0864965 1.719517 0.86743766 2.2591076 -1.1588225 0.18166663 -0.7303151 -0.636965 -2.4451606 0.37026238 -0.5255887 0.732956 -0.7199729 1.9180732 1.3479043 0.6368009 -0.34666604 1.3770822 0.62594795 0.31224555 0.4514645 -0.013476253 -0.5210146 -1.3185638 -0.764773 -2.3502724 2.1032133 3.4263902 -1.4763898 1.4886979 1.4388903 1.101841 -0.54882705 0.95994055 0.32146853 1.2672945 -2.0962682 -0.60162646 -0.94143045 -0.3051973 -0.73578393 0.9041664 -0.001686275 1.6931539 -1.8293614 -0.5790676 -0.35455137 2.0490115 1.418578 -1.5331702 -0.3029489 0.8307209 1.8709414 -0.026791915 -0.15661624 0.23352751 -0.572292 1.0663629 -0.21251416 1.3334227 0.3844657 0.0052459985 -0.99351716 0.11389076 1.1633388 0.23402572 -1.0593406 -0.8688662 -0.65928423 -0.5767065 -0.17794496 0.66552 -1.0083287 0.35287 -0.5681287 -1.3884814 -2.0485928 -0.47816044 0.09393287 -0.16326022 1.1927102 1.8582783 1.3731974 1.7984991 0.3868342 0.18657741 -2.1661644 -0.2741732 0.65770614 -1.1162597 2.3563454 2.388476 -0.2580033 -0.4012884 2.9483101 0.40823314 -1.8127046 1.6882857 2.2984514 -0.029674992 -0.24719404 0.4639383 3.764181 -0.13623022 -0.59365183 0.22674495 -0.47559366 1.1221204 3.1529 -3.0280707 -1.5435822 1.749969 -0.94856924 0.9748447 0.26901168 -0.4555964 -2.5932631 0.78965086 0.13632473 0.67571986 2.4589126 1.631826 1.6188799 -0.8078224 -2.007998 0.052044638 -0.7918202 -1.6858928 0.44807392 -1.8824607 3.7361987 1.7214882 -1.13022 -0.0536796 -0.21525349 1.9699947 0.79468554 0.3765273 -0.79439425 -0.21162874 4.2173905 2.146105 -2.2173877 -3.4279292 1.2592648 -0.8925789 -2.6464272 0.059222188 2.4887402 1.1877174 -1.303778 -0.49334484 1.4721632 1.0678128 1.7121567 2.1756651 1.0884686 -1.4252945 -0.15702736 0.48254 0.95119035 0.821754 0.4651238 -0.8251538 -1.594667 -0.6110929 0.5360958 0.9202881 -0.13397664 -0.23626208 1.3429003 -0.056725916 1.3976158 1.2235155 0.42984247 0.2972011 0.36399102 0.032794952 1.4497899 0.7325182 -1.4369006 -0.67110604 1.4587138 -0.122033924 -1.1296275 0.773299 -1.6854414 1.7863334 -3.8724105 0.4190666 -2.0630825 0.5443206 -2.011347 1.4462425 0.2048611 1.8590293 -1.3566195 -1.3613296 0.94593555 0.7803633 1.4591197 -0.3559074 -0.553438 -0.89579785 -0.16562788 0.3818829 0.74620175 0.35709208 0.09619719 -1.2946438 -0.30552638 -0.82843196 -1.5849432 0.115468234 1.7589194 0.8952124 -1.0882292 0.72758615 -0.6927175 0.16100322 1.6013172 -1.4272414 0.30758935 0.14712697 0.04383244 -1.4981141 -0.48063678 -0.52852273 1.2082794 0.3101978 2.0467205 0.28791296 2.0327842 -0.6002555 -0.5407003 -0.6271423 0.9708171 0.8145238 1.4988523 -0.24320455 -0.42183596 -0.10625577 0.23852637 -0.98013693 -2.0410557 -0.44404322 0.5119447 1.1359468 2.352891 -0.62615746 0.8783967 0.14714114 1.2901433 -0.11408803 3.4379096 -0.8746172 1.6823952 -1.6137494 -0.7072402 -2.4253488 0.038158223 0.29231524 0.7925367 1.4245762	Alpha-aminobutyric acid is an alpha-amino acid that is butyric acid bearing a single amino substituent located at position 2. It has a role as a human metabolite. It is a monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid. It is a conjugate acid of an alpha-aminobutyrate.
6922965	-1.875035 3.3634596 -0.3816464 -1.7526481 -1.344238 -2.811665 -4.074874 0.37182835 -3.8704264 0.9128645 3.4110868 -2.6810913 0.8508 2.970227 1.8551913 -0.47000146 -1.4791458 -0.3351562 -5.0116806 2.6906085 -4.0731897 -1.0562727 -1.4492738 -2.843327 -1.729697 0.24956527 -1.2218622 3.510501 -0.5420203 -3.169077 0.41315395 -2.7104254 -0.011296585 1.1598918 1.3045933 2.3112555 1.5039233 0.6530567 -1.4133394 0.34933752 -2.650427 0.14405449 0.30121693 -1.5371475 -1.7169397 -1.7571812 4.0175114 -1.2810355 -0.7876763 2.1623425 4.333142 -0.1388066 1.305108 -0.09210427 -0.39979476 -0.5804792 0.41633776 -0.62732303 -2.5447454 -0.28127962 -1.0204607 -1.0432029 1.5808758 3.5572615 0.1594883 1.7207066 -0.078198 -0.8547067 -1.2113323 1.0428972 -1.2145674 3.9837337 -2.2376072 -0.06275208 -1.200817 0.2543043 -1.6011261 2.7022352 1.5913242 4.5486846 0.53540385 -0.11456247 1.447629 0.95379794 -1.482515 -3.1409588 2.7088518 -2.265111 5.3028755 0.96078306 -1.1375474 -4.8616004 -0.22707742 0.42638257 0.59056056 3.1459491 -0.9683007 1.0434554 -3.8040662 -0.38956067 0.37710917 -1.4088092 -2.2059824 -2.4106743 1.6968799 -0.23375963 -0.60782427 -0.49822754 0.17036137 0.11695984 -0.39095187 -4.785123 -3.372475 -0.8063078 3.0172415 -1.5786152 1.2996075 1.1307591 0.38263834 1.7146198 -0.14282513 0.4414936 -2.7950673 0.7028601 3.286092 -3.9144993 2.2551522 3.7884905 0.34923035 -0.564736 3.69828 0.096030734 -4.3207107 0.6256348 1.6914027 0.4455316 -2.2816677 -2.9981089 1.3636556 -0.19485807 -2.2575257 0.6705127 0.1563841 1.9676898 5.046059 -4.6923895 0.15910842 0.22568733 -2.785261 1.4046261 3.2106638 -3.3362646 -7.788642 1.899813 0.53802246 -0.24465719 1.8266166 0.27952784 0.4141265 -3.9050257 0.21569122 0.035744853 -1.2896827 -2.4496343 1.732952 -0.31879684 5.0553346 1.7862628 -0.64176583 -1.3158185 -1.2185807 0.5162095 1.8246255 -0.16498852 0.7306322 -2.2227225 2.794118 1.1191909 -4.5656195 -3.8429317 3.0634534 -0.009737115 -2.3485992 -0.06782691 2.191251 0.50523376 -3.5332894 2.3489926 0.2910708 1.131536 2.8410242 1.1282446 -0.93946266 -2.2405105 -1.2755122 -1.1815614 2.025075 0.5125048 0.3414387 0.033318974 1.4843919 -2.9725742 2.8626375 2.1151204 0.84270257 -0.3228523 0.16221812 -0.85242903 3.104049 1.3752024 1.1255293 2.1059494 0.16981615 1.119169 1.0430417 1.4700419 -2.0393684 2.982019 0.48835403 -1.3138723 2.2860591 -4.4712453 -1.5549024 -1.2700051 -5.566303 0.1676791 2.3236685 -0.24718374 -0.7581882 1.0372944 1.2417094 4.93026 1.1378396 -0.681309 1.7481954 -1.8594508 -1.6276544 0.4030847 0.33183277 -0.23707436 -0.24294594 -1.6238953 -0.14953926 -0.30472186 1.0141658 -1.0412517 -0.590268 -0.3819092 -3.6520033 1.4352524 0.9519419 4.0280805 3.1860294 1.1292448 -1.8040302 -0.41004077 2.0089025 -2.3435752 0.40693495 -0.70910823 -0.7506207 0.1540588 -3.085657 0.434376 -2.4241266 0.022842824 -0.45963204 0.30643523 2.4122884 1.5712998 1.5700512 -2.4018905 -1.2338871 2.9350157 6.332734 -3.0288105 2.3897207 2.6002822 -0.51167554 -0.90022284 -3.4773915 -3.5954995 -3.8670275 4.7392383 4.724412 -1.2444682 0.5512413 0.9757166 2.536565 -0.05244357 2.1398227 0.880211 3.9554045 -4.7888494 -0.16588318 -3.6881893 -1.4622272 0.59635913 0.700096 1.1269966	(-)-ephedrinium is conjugate acid of (-)-ephedrine. It is a conjugate acid of a (-)-ephedrine. It is an enantiomer of a (1S,2R)-ephedrine(1+).
70678986	-3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.8204045 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.4701476 2.0028827 -7.3593216 3.0551581 -2.3432438 4.103201 11.104005 21.169403 0.19313955 -6.791571 12.531484 3.3900175 0.27957863 -14.058363 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604295 12.765241 1.8578577 18.888317 0.13692938 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356168 1.573558 6.6827936 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320815 5.235711 0.20912445 -8.515176 -20.865133 13.982512 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194481 -0.50835365 -0.63993895 4.3442273 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.5699625 11.990113 -0.7918539 -17.53771 -0.68950176 11.661287 5.105915 -1.4943488 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235924 -0.11029625 5.8907065 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.364278 19.973494 17.067009 -10.59051 0.04394277 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.114836 -12.43861 5.012711 0.21614577 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551533 -11.084051 -1.0843719 7.4346123 -3.4042692 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.97272027 16.554815 16.061743 -3.8279226 -2.1670516 -13.540986 2.791122 -12.452092 0.3119548 1.3533102 -4.8303947 4.324677 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937426 1.5452788 2.6700692 2.8579865 1.4173591 -1.9017885 6.8841615 16.625664 6.6409173 -1.3276874 -2.8442116 0.7935835 -0.20725212 10.266161 2.808643 -2.8236964 -9.599147 -4.775314 -6.601723 10.438602 -3.0960484 0.46708816 6.4870367 -8.092991 -2.9375012 -1.3452017 -0.98474777 12.499078 -5.117874 -12.32497 -11.976738 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.570318 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682803 3.3170168 1.9003752 -8.680938 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.244109 9.2020035 6.9119062 12.634853 -2.5598238 1.4023803 1.0362085 1.3544114 1.3557963 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277057 -3.5611424 2.8585973 0.028369233 12.695849 -11.488305 -7.4234776 -4.991064 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide conmprised of two (1->3)-linked beta-D-galactose residues linked (1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
91861861	-5.359861 10.95579 6.20149 -5.8872633 -2.158522 -24.870554 0.06629044 -0.15499315 8.991219 4.5591197 4.1932354 -8.256174 -10.521884 5.407506 3.554921 -2.7296617 4.018669 -9.9168825 -28.402746 13.206662 -9.818749 -17.842518 -11.975566 -8.201045 -9.501182 2.740316 5.115766 8.000088 1.1153591 -10.115783 4.648205 -5.9238605 0.92144966 10.879817 18.985746 4.1850877 -6.4581747 12.672836 1.3963511 2.4069808 -10.621659 2.5552595 -3.3311758 -0.88496745 -5.6165195 -0.2136809 -1.1399201 10.473035 -2.075442 24.87037 10.639761 -1.595387 11.259726 2.8545687 17.218607 -0.58126926 -0.119526446 12.163598 -4.716399 -4.81326 3.6940734 -10.544567 7.035866 8.702015 -8.562288 1.8305025 8.410656 3.2340295 -1.4481521 -5.931842 0.84666735 8.064082 -12.85925 3.6353712 -3.9692533 -5.8975663 -19.082434 11.510232 -0.33773327 4.861055 -13.613262 -8.611713 -5.5958376 5.6550636 8.318254 -5.9207807 10.955979 5.700652 14.181997 -2.3614593 -1.9627702 -2.2746084 -1.0060151 5.4767423 -0.60255706 -0.9708173 7.580691 4.872553 -1.8390756 -2.3333385 12.347587 -0.094656475 -15.127462 -4.362542 6.913575 0.24778213 -5.413625 5.4154572 1.5412076 6.1485715 -9.465393 1.6117086 -0.29641068 -3.0173485 16.08691 -11.340539 -6.44857 8.805035 10.836833 10.99088 10.233051 5.882084 -14.367659 -2.9846883 7.7688437 -20.732817 20.046633 14.474844 -13.261568 9.171623 2.9561331 7.7694936 -15.993302 19.282137 23.689236 2.2397552 2.3260942 -3.8278024 24.490435 12.619051 -10.402134 -1.7311857 4.5983276 8.382426 27.188976 -15.016424 -7.473801 19.166807 -14.836034 2.0838137 8.689446 4.32176 -15.015109 6.7748594 1.8528692 5.453017 19.980354 12.7797 24.269396 -6.190109 -21.680918 0.048767388 -10.1021185 -4.8508754 7.134 -2.5854259 31.58964 7.4848747 -12.079738 3.8984003 7.7120957 15.037885 9.508493 -3.3857725 -5.3880677 -0.2763059 21.21127 19.81525 -7.723992 -9.43007 -10.088769 0.7220189 -12.553407 4.2184668 3.3437438 -2.2719753 3.0247202 -6.5873957 6.706113 2.252093 9.808405 8.541613 2.8323567 3.9884622 1.5794991 7.5474353 4.265454 3.23729 3.1268406 1.373118 0.0627 -0.42160162 7.262425 14.952902 6.8745284 -1.8400575 -2.316832 1.1594737 0.995061 7.7639203 4.558239 -3.8842757 -7.4367085 -3.4396114 -5.932586 11.327299 -5.0563483 0.7516039 8.656183 -6.082719 -2.5512369 2.0260246 -1.820051 12.149339 -8.245646 -8.000736 -10.904454 6.4968843 -0.09261124 9.444337 0.33382785 3.1801226 -0.9583232 0.89302754 0.7697476 -0.9286953 10.931149 0.60530335 -17.451881 -6.5891256 -1.3719592 -1.047447 1.042625 -5.4860163 12.877522 2.954281 -1.2967696 -7.5663595 -4.90242 0.86238194 6.802373 5.37223 -4.4872036 7.3404307 6.616671 4.115407 2.5491402 -15.075457 -5.9014897 5.1975617 -4.4979925 -8.97004 3.0322132 -1.8888202 2.8830688 -2.8789089 8.100389 6.57347 13.517128 -6.430253 1.073193 -0.20493591 -1.1208743 1.4521247 19.387098 17.880344 -2.9384093 -8.504793 7.5681 6.8996058 -1.7817411 -0.40251106 3.320102 2.140264 15.6034155 -8.7758465 -6.5662208 -1.7903217 15.229999 4.501426 9.734834 -6.8332143 21.627316 -7.603302 3.3123682 -20.31309 -5.556755 -2.79597 11.4452305 5.5615764	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-GalNAc-OH is a glycosyl alditol derivative consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and N-acetyl-D-galactosaminitol residues joined in sequence by (1->3) glycosidic bonds. It is a glycosyl alditol derivative and a member of acetamides. It derives from a N-acetyl-D-galactosaminitol and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
11018161	-3.867873 11.142223 0.71765506 -5.1774406 1.459398 -29.230755 -7.5791984 3.5262032 6.9541063 5.0434766 13.865361 -16.974724 -5.050074 23.50663 15.217758 -2.6623983 12.163878 -5.2403965 -37.346363 17.386353 -10.079445 -19.660686 -6.2812786 -14.04093 -6.3021264 0.5576371 1.0157976 18.390234 -3.108604 -8.4496155 1.3339235 -2.763898 7.977085 11.268193 16.692854 5.095655 -0.7818634 11.017043 3.6087773 -2.596542 -10.197071 6.9319243 -3.2003984 -10.62771 1.9831033 -4.6195283 10.3997755 -2.1320226 2.334346 24.805443 15.525151 -1.8193766 9.322297 5.9972353 9.352559 3.1238673 -12.565299 1.169515 -6.8161373 -1.8133876 -2.7293053 -7.456212 -3.8696408 7.2920275 -5.4342117 -0.42933637 4.033832 5.3436112 -1.0160897 -1.2433943 5.8738875 1.4961915 -9.914494 6.8433948 -4.2400875 -11.521912 -25.246763 26.036564 11.692132 14.916026 -6.0889864 -12.238291 -3.4723392 2.2014444 5.1215706 -3.5789506 2.9637015 -2.9874597 20.408157 -9.762281 -3.494231 -11.640449 -0.044140406 2.400826 1.8671393 -3.6267884 9.700215 1.3388562 -7.4729276 -2.1723409 7.216849 -12.12695 -20.192343 -3.5205033 14.233232 7.674079 -0.057556387 -8.736213 5.344865 1.604401 -11.687705 1.6257344 -3.4751408 -3.5719664 22.66105 -12.989368 -0.81592876 3.3189797 12.1338005 15.964803 14.165331 1.5035859 -14.57504 -7.647912 16.795643 -27.268246 19.743519 15.010497 -17.177443 8.7812 3.792648 3.2659152 -21.24251 12.175823 31.047781 12.732346 1.353712 -9.829987 15.266162 22.159986 -9.633195 -2.0090535 -0.75381047 9.606765 32.013348 -16.665579 -8.1768465 12.836608 -17.503975 2.355787 19.58359 -2.1793742 -27.088696 7.168976 -6.5983024 9.352334 20.484951 7.9622316 15.484764 -16.886726 -18.29744 2.600437 -7.1068544 -5.5023303 19.333096 -5.541158 37.34125 14.721002 -11.429072 -7.1146064 7.513862 14.005718 14.614997 -3.4333403 0.6762138 -0.64321804 15.443885 8.518312 -9.540181 3.730415 -0.6183531 -1.8963345 -21.975792 -5.8826766 6.2480836 -6.284347 -8.030895 -1.6742952 -0.42387456 0.66626906 13.318711 2.5840528 4.3518786 5.620839 -7.3107634 4.356488 9.357877 -2.7070205 -0.5282738 -0.97722995 2.9598186 -13.159425 7.7550077 14.434775 3.1713674 -1.9365904 -4.315458 -3.2805984 7.825164 8.525856 -2.029775 6.680151 -3.9473534 -4.2463837 2.7841318 8.324575 -2.5824275 5.231931 1.6128277 -10.283073 1.5625887 -12.149084 -10.667734 3.5916796 -12.3215885 -8.2799015 3.2290957 -1.373303 6.671986 -4.1189694 7.191545 17.350077 6.352463 -3.415804 -9.207893 -0.67958474 5.1658187 0.15025154 -11.952246 -9.574949 -2.4640133 -9.463684 -6.959338 -1.3734635 9.474676 -0.13112056 5.0997725 -6.425958 -6.504184 0.7510377 3.8441334 12.332251 -0.016887754 5.350892 -1.055988 5.559245 4.5711675 -19.658691 -2.9903069 -6.5180297 -7.3964767 -11.96469 -7.5390406 4.952856 -10.045273 -2.0846071 4.69631 4.3199053 7.4045367 6.430762 6.12677 -5.566112 0.75111336 16.135086 23.879133 7.9848146 5.455941 3.4758775 9.181542 3.0554402 -13.519373 -12.396575 -7.3549232 11.131946 14.075076 -12.435399 2.5369012 -5.1128187 19.281052 6.2553973 3.0320039 -2.4286869 23.008354 -4.0925617 6.704085 -16.661633 1.7847328 -7.1182365 8.964442 9.443439	Isorhamnetin 3-O-alpha-L-[6''''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside] is a glycosyloxyflavone that consists of isorhamnetin substituted by a alpha-L-(6''''-p-coumaroyl-beta-D-glucopyranosyl)-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite. It is a glycosyloxyflavone, a cinnamate ester, a disaccharide derivative, a trihydroxyflavone and a monomethoxyflavone. It derives from an isorhamnetin and a trans-4-coumaric acid.
7043949	-0.47446716 0.9273398 1.2859646 -3.0254345 -1.4487858 -5.299782 0.84620345 1.1224885 -0.8531475 1.3645809 2.2910779 -1.9523582 0.14541437 -1.9837277 -0.99820566 -2.1099327 -0.92919713 -0.73473763 -1.967244 1.9829129 -3.7806818 -3.2924867 -3.2915177 -3.2909403 -1.3348022 1.1166755 2.6622055 1.4272261 -0.5058469 -3.189888 -0.6896307 -2.7917817 0.39249828 2.2037325 1.8294398 1.458394 -0.18751678 2.349743 0.54309165 4.6968913 -0.7630328 -0.455428 -0.76723117 0.3739494 -2.6716537 0.40742105 -0.4063983 1.8301972 -1.9055855 2.650568 3.1957433 0.6142087 0.68225944 2.6821823 3.4665399 -0.2443544 1.5186828 1.0648818 -0.695416 -0.1907334 0.8916476 -0.39969823 2.6370363 1.0213717 -3.1382277 2.509061 2.0165768 0.57888603 0.86715686 -0.25947225 0.9844747 2.421822 -4.5456758 -0.99286216 -2.5573947 -0.50219524 -3.1146948 -1.580842 -0.34865344 1.4260473 -3.23027 -2.6370847 -2.2190692 2.0477614 2.4503543 -1.9667614 0.18085885 2.6080794 0.21282557 1.8626231 -0.7211547 1.3467572 -1.4093056 2.7511644 -1.6261963 0.5622327 1.4576857 -0.95276666 -1.5182731 0.18560702 2.2290652 0.8959422 -1.9755498 -1.8491848 -1.0909474 -2.0950541 -0.9178748 -0.19486713 0.13489869 3.0550911 -1.241024 -1.4176345 -2.7144024 0.8703131 1.4212838 -1.8287503 1.8458118 1.6203561 1.6440666 2.2883654 1.9887264 -0.7339175 -1.3182602 -0.579008 1.1530257 -2.906859 4.623138 4.222924 0.24706344 1.4411334 3.3726723 0.9350025 -4.2150927 3.8578036 2.7684267 -0.33242565 -0.51215833 -1.211571 6.661117 0.54099965 -1.1056383 -1.221046 1.430114 3.7371805 4.4128695 -4.4626794 -0.39385355 2.6856487 -2.274676 0.2913726 -0.5848184 0.9599883 -3.0583315 0.7582711 0.60788536 -0.83526576 3.6652572 1.0723248 3.4491115 -0.6928271 -4.3912024 0.22403617 -1.6704453 -2.963202 0.94706064 -3.5894418 3.4250796 1.8586016 -2.994711 0.7959287 0.17274155 2.2919154 0.94703436 0.5080831 -0.3030184 -1.7656891 5.6693764 5.121351 -2.5268362 -4.9134655 2.9478498 -0.8255268 -1.2654734 2.2851822 1.8500336 0.04857887 -1.905906 0.8988778 1.5069927 1.8726186 4.1617184 3.423542 0.7683791 -1.5128037 -2.2813184 1.0273806 2.0598776 1.4965236 1.0000749 -0.45214984 -2.9180632 -1.1603566 1.9217453 3.320543 -1.0736421 -1.3921121 2.4282146 1.5160689 1.0608432 2.1796901 -0.11608754 -0.5861484 -0.25108603 -0.12871408 2.296412 1.9912757 -3.3722718 -0.95805115 1.4220473 0.84924084 0.82760876 2.4894495 -2.5589528 1.5443867 -4.3101044 -0.43198165 -1.3978455 1.582546 -2.7761636 2.3538072 -0.75420654 0.7988673 -3.8023357 -1.2462285 2.0985758 0.71029407 1.8419507 -0.5481368 -1.5335662 0.6117817 3.4517028 0.56438774 -0.7979098 -1.644338 1.3064167 -1.8028612 -0.45134732 0.22014359 -2.3374906 1.1343341 3.2063317 2.4945543 0.37289533 2.8302684 -1.7735455 0.32657826 2.5052204 -3.1045146 1.6213297 -0.19652139 0.18672974 -2.8005655 0.18166992 -0.80521965 0.14270258 0.87309694 1.6876405 2.3907712 3.658015 -2.275673 -1.3018649 0.6531136 3.3225563 3.1713095 2.8026857 -0.5192232 0.50554127 0.09554375 -2.0003142 -0.10712617 -2.0540597 0.7307144 -1.590541 -0.19747056 3.3420677 -1.3396119 0.4868738 0.20832488 1.7614692 -0.82355106 6.532112 -1.2576433 2.8472314 -2.334815 -1.8354673 -3.9575996 -1.5808861 0.04318472 4.1873927 1.3118707	N-acetyl-L-cysteinate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antidote to paracetamol poisoning, an antiinfective agent, an antioxidant, an antiviral drug, a mucolytic, a vulnerary and a human metabolite. It is a conjugate base of a N-acetyl-L-cysteine.
23259920	-3.204575 10.429258 -7.2974973 2.378399 -2.340978 -10.370474 -10.943325 1.1150222 1.7533133 10.620345 0.3588156 -4.758938 0.41014752 19.60411 7.4860444 0.5258311 10.807719 0.96250606 -18.901196 8.116843 -8.102711 -15.552386 -6.1747894 -3.2932677 -4.0506105 1.6803882 -1.36391 12.427474 -0.3764951 -8.571963 -2.4516566 -5.013875 2.8741322 7.766248 9.940211 2.313046 -0.2915181 6.6506367 -7.3498497 -1.2436574 -2.3052301 4.596124 10.557822 -7.8089643 -3.3226347 -10.510585 4.8739014 0.6214474 -0.9604771 10.185623 12.288871 -4.972376 12.237849 2.2310584 2.4596407 0.6929393 -5.039299 -2.4987786 -4.9528613 -0.05661139 5.251722 -1.817628 -4.8506637 8.117032 -3.6188414 0.005154781 1.0856539 10.596381 0.6678848 -4.0387464 -3.4189563 8.29964 -8.93817 -3.180471 3.1337342 -6.0304184 -7.1681967 11.836085 8.168771 12.090525 1.4420489 -3.2050111 5.8704557 6.8842645 -1.4929063 -3.9318569 10.263172 -6.972844 12.813401 -5.772683 -0.5391639 -0.014401019 0.10400017 1.6992581 -3.9551542 5.079904 0.74198145 4.840647 -9.892335 -6.1732626 -2.576682 -9.463834 -13.935578 -2.3806996 16.013214 1.1601617 3.8487124 -10.457939 -2.09146 5.290121 -6.673583 -6.0684385 -4.4769278 -2.9948647 13.452174 -8.57132 7.0101423 -1.576979 7.680153 8.924346 5.3036637 -2.1650126 -12.134005 -4.497112 15.316801 -16.397318 14.113498 3.9642575 -2.3966284 11.692771 12.213466 1.6530596 -13.731851 5.319019 19.52825 7.0015664 3.3065186 -3.2447133 6.580353 17.137426 -4.59739 -2.2403443 -1.9153247 7.0597105 14.926617 -4.625257 -4.150219 4.2688313 -14.801079 1.9618304 7.492156 -4.7032337 -24.842587 4.1519423 -0.5272973 -4.451649 14.684014 2.7520425 5.868549 -12.877811 -4.4127564 5.141883 -8.26143 -5.6240835 3.0270386 -4.5948043 14.536571 5.9228163 -12.273801 -7.4555736 -1.6734631 7.014196 7.806014 -2.0604148 2.7370334 -9.121547 3.1214125 6.543822 -2.0917404 5.0179815 5.104814 3.2993429 -8.776615 -6.051144 8.207728 -9.1517105 -13.4802 7.4639916 3.079006 0.11076555 13.31674 3.5818694 0.35374022 -1.385509 -4.1805897 1.1450299 10.54279 0.038545996 -0.6867285 3.058928 1.6865214 -17.198711 6.4626427 9.230518 0.701657 3.9519467 4.4948883 -7.099296 7.930518 6.5171585 1.9004409 11.64252 2.0546381 -6.227409 5.766494 2.2816274 -4.442518 3.2911925 -1.7908617 -8.875321 4.0990467 -14.439707 -4.6423707 -0.13476476 -11.115829 -9.200085 0.43458098 -3.7610955 3.5603018 -4.0427365 3.4904654 9.057948 9.138662 -4.6997004 -3.3592727 -0.43227547 5.5943484 -1.3218697 -0.28767225 -8.364149 -3.0032196 -6.4387145 -8.250744 0.9445632 -2.2143342 -6.726935 2.5420687 1.0656675 -4.86766 -4.849237 7.0521836 8.137669 -4.977593 4.5659413 -0.7492404 6.0896587 9.997759 -11.281424 0.35168925 -2.2474446 -8.711362 -1.5150435 -13.189071 -0.14759938 -13.846918 -3.750461 2.799884 -2.398324 1.4461414 3.5501692 2.7256994 -2.592888 -4.860847 10.559353 10.477608 -6.263446 5.8186917 7.1891127 1.9525179 -5.706751 -13.826197 -10.118413 -6.303864 9.906388 6.6989555 -11.119046 -5.93994 1.4344867 10.667161 3.2043629 -3.431531 -1.8986971 18.733255 0.3649034 -1.1870003 -10.811544 9.1695 -4.7578816 -1.354625 9.970822	Chaetoglobosin D is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium brasiliense. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
25112524	-7.8910327 11.201761 -12.099087 -3.8895836 -7.3425226 -20.711159 -7.7685785 1.0783445 -4.196727 5.9467726 4.949014 -22.210808 -3.338215 13.426064 -3.1379163 -2.4213495 7.9951034 2.8126345 -23.080347 10.427829 -18.461243 -11.959928 -12.9343815 -15.745266 -9.012973 2.5132873 3.9034882 23.416338 -8.800934 -13.02264 2.6439593 -9.708301 3.5335388 15.416816 15.24154 7.2761116 -1.2269713 -2.9031103 -9.270648 6.590902 -3.8372254 5.2214293 1.8108765 -5.1432786 -15.770963 -12.184358 11.407317 4.063492 3.684696 13.912853 15.461848 -1.165718 6.659541 8.513793 -0.479303 -0.70024407 0.5611881 -0.46238893 -7.7695985 -3.6851392 -0.87455153 -5.296242 3.4189587 14.891119 -9.537964 1.8938148 12.994008 13.035411 1.139211 2.1627142 -4.2140937 12.53052 -16.780708 -6.1771336 1.3800095 -12.16708 -17.95623 21.851702 14.908838 20.529915 -4.4431653 -11.900147 0.35282773 17.711336 4.2217116 -8.739197 11.523704 -3.216804 29.349945 -14.727976 -3.571191 -10.159759 -2.1986325 8.070853 -10.672738 15.715796 0.33933234 5.092481 -10.4558935 -1.5695344 -1.0430043 -12.420138 -22.84125 -3.3023984 20.083595 0.07740394 -4.8761935 -9.046607 -7.002695 21.322351 -11.432088 -15.081192 -16.35618 -4.0761857 21.053823 -11.824306 8.4255705 7.241231 12.100228 17.864143 1.9774356 -1.2142694 -18.22582 -2.8709614 21.4149 -25.32837 31.987125 17.618227 -0.5714646 15.476536 21.568054 -3.081421 -26.364334 16.850994 27.797228 2.665853 6.8349247 1.223931 18.29656 15.924763 -6.249968 -7.9009676 -1.5755069 15.86368 26.321697 -12.870553 -7.6435776 17.314957 -17.054468 -3.3898818 10.415013 -7.175801 -35.754116 6.9794164 -0.69726324 -9.638871 21.372852 6.5010624 13.735389 -19.417616 -16.499743 2.7506073 -27.042526 -10.622931 3.2310266 -14.073856 37.178345 16.165388 -13.521512 -15.221427 -6.6586695 13.405317 18.921331 -2.170868 -3.546093 -16.159243 12.607826 24.702312 -19.035648 -1.2737528 7.484769 1.0712366 -14.38619 -4.8492727 14.286622 -8.814537 -4.5082974 12.976965 6.586402 5.534639 19.863243 7.6113544 8.956259 -8.736317 -7.4064083 3.6874275 8.178391 4.4864297 2.001207 4.481976 1.3405793 -18.83665 7.388325 17.756847 3.060468 6.462327 9.476694 -8.2644615 5.209669 8.0702715 12.203655 1.5574926 4.383787 1.8206666 9.105819 12.149923 -2.8407001 -1.4268675 -7.067022 -2.9866943 11.974607 -23.550741 -13.153204 -3.2830853 -23.01948 -7.653742 2.6149166 -5.172796 -11.319034 1.4357492 2.3527553 10.357786 1.6535679 -1.8788686 2.61438 -0.1695107 5.158428 0.96453786 0.9557342 -5.1655803 -1.8244957 -11.642409 -8.999037 0.93887293 1.2043915 -9.14698 3.2887993 -0.13530502 -10.518697 -0.27231398 23.66933 15.323872 -2.0043411 6.4437976 -12.478129 8.811259 13.725185 -14.155188 -0.18827307 -5.669745 -6.482629 -11.04946 -20.162489 2.6957445 -14.702761 0.0040570647 1.077128 6.46281 13.606008 8.093172 3.7886853 -13.841222 -5.016969 16.496563 23.433756 -10.31792 3.4456341 5.2522135 -8.792814 -10.978881 -29.46628 -8.443217 -12.400916 15.977436 16.765572 -12.267388 -5.7410665 1.938715 21.643251 0.57550406 7.2862086 -9.3742285 29.205637 -10.952612 -2.9734557 -23.558674 4.9456463 -5.520577 -0.22132067 11.840919	Kempopeptin A is a 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzymes elastase and chymotrypsin. It has a role as a metabolite, a serine protease inhibitor and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a cyclodepsipeptide and a macrocycle.
11727393	0.57675195 5.6238966 -4.8435173 -2.5626357 -4.7375755 -4.334291 -3.1984112 1.1944219 2.50554 1.5582997 2.7410157 -7.0404773 0.80859184 8.021696 0.19738066 -2.3928418 6.750884 1.5598503 -11.061488 4.13258 0.37331873 -4.4005833 -2.3826587 -3.022318 -2.967721 -1.1026593 -0.973527 7.590768 -3.2652836 -4.908137 0.088597395 -0.8483685 1.0964761 6.7964 5.4359846 1.3881687 -3.604682 3.0620894 -0.49291578 -0.5350307 -1.3289094 3.5420208 0.80504584 -6.669329 -2.04669 -3.2565124 0.5600464 -0.6210983 0.1092335 3.0768816 5.126026 -3.1539447 1.2575828 4.1691327 0.17262907 2.094385 -1.5713059 -2.8199444 -2.9430947 -1.8714565 0.11961812 -1.6764662 -4.279616 6.023856 -3.7286632 -0.44106224 2.2517707 7.03894 -1.9215398 3.1211433 1.0741905 3.223 -6.1885085 -1.8299472 -0.42922062 -4.442867 -5.7987022 8.578134 6.2395415 10.471851 -2.6085284 -4.002099 -0.40656564 6.7351966 1.5909333 -1.5144724 2.5207183 -0.59526825 9.084313 -6.534896 -3.4933405 0.51230544 -0.38274428 1.8128544 -3.9212317 4.3927546 2.6536431 -0.15791498 -1.2455535 0.26476207 3.1817367 -7.4331436 -8.3099575 -1.0544889 6.556203 -0.85511345 3.3121607 -4.7873974 -3.125908 4.4942884 -1.0949085 -0.44159883 -4.3611293 -2.0253701 8.727016 -2.2694623 2.297805 -1.9695415 3.5531855 4.924015 2.1845775 -1.2293773 -6.933407 -0.69562554 3.9568732 -9.181874 9.436383 1.5903459 0.13281256 6.020356 5.703452 -2.3601084 -7.45677 3.527826 12.593798 3.3197248 3.7323282 3.2548773 7.8420815 9.705386 -3.8735492 -2.0485756 -4.424711 1.8884597 8.232329 -4.1521773 -5.7169666 7.0753603 -4.87448 1.279234 4.1150436 1.0155262 -12.745141 0.94722956 -1.6387812 0.8609489 8.681065 5.1182365 2.5205119 -7.124686 -5.441107 1.3884369 -5.777109 -1.6060547 1.6133487 -4.9216886 12.966359 6.1001997 -4.588334 -3.128411 -1.0505317 2.7670076 5.5290866 -1.4778576 -1.2180594 -2.5493605 3.8455336 5.6460543 -0.781471 3.0055268 -0.29180148 -1.3527619 -5.6559186 -4.302013 2.1677268 -4.7406173 -4.9617376 6.005172 1.4020659 -0.123230144 5.691311 5.2231994 2.2249858 -1.3540893 -2.7849185 0.7522546 4.823547 -2.2247796 1.2133683 1.6770581 -1.6139063 -6.551075 1.6479452 6.0266175 0.57068723 1.3980002 1.4687152 -2.5154166 2.7078402 3.9832983 2.884766 5.355338 1.6776474 -0.37612423 3.6718748 1.8023778 -0.3196003 1.8110731 1.1604812 1.3041124 2.6016042 -6.959698 -1.1761552 1.1990936 -8.642263 -3.751972 1.8343146 -4.3123226 -0.49378288 -2.746442 2.8258054 4.9826107 1.3012265 -4.4313517 0.1921627 1.7756437 3.5749714 -0.60433936 0.38243538 -3.7541196 0.05609061 -4.663743 -5.6064496 0.64957625 -1.5929685 -5.343004 2.8784761 0.09414623 -0.1894386 -2.1324816 5.273564 2.836459 -1.477293 1.6456615 0.26353854 4.9237885 3.3121881 -6.824588 1.5638719 -2.925788 -2.4198287 -6.4281054 -5.4802003 -0.2770401 -2.2998395 0.06042549 2.4287896 3.0251508 0.8178577 0.64875597 -0.32698637 -0.42934626 1.0214888 6.742124 4.5051246 -0.52098453 1.7197812 0.48564455 -0.7296652 -3.8224359 -7.4553223 -5.105957 -5.4702125 2.243901 5.0807366 -5.833683 -1.4148324 1.1196157 6.5268965 -0.69118255 1.4713637 -2.7709115 9.8532915 -0.8160744 1.4083726 -9.041378 4.0956197 -0.45597273 1.5759403 8.061616	7-demethylmitomycin A is a member of the family of mitomycins that is mitomycin A in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a mitomycin and an organic heterotetracyclic compound. It is a conjugate acid of a 7-demethylmitomycin A(1-).
21884945	0.91233313 2.8941169 0.49223816 -2.8317547 -1.897429 -2.956155 1.2572721 0.7119216 0.42896444 -0.38499874 3.807024 -3.6391442 0.109561116 2.7223685 -0.6423641 -1.1718557 -2.3475323 -1.5692954 -4.8824353 2.5894694 -5.379259 -2.1685114 -1.8779271 -1.9959935 -4.557295 -0.50182915 -0.5106318 5.4284735 -1.3472446 -2.1482508 1.056332 -1.656743 -2.233129 2.9804354 5.1468124 2.5825508 0.21999606 1.2914038 -1.9404228 0.7865231 -1.320126 0.48091102 -2.795002 -4.1521544 -3.1470702 -1.3076379 2.911212 -1.0926386 0.55145025 0.79919195 5.607677 -0.87568396 1.0655993 0.91741914 2.9383128 -1.4155085 2.2908528 -0.6035173 -2.7148933 -2.3477964 -0.3834999 -3.5355089 2.4186442 5.17869 -0.63701224 1.3015151 2.9454074 1.4222343 1.6812053 -1.1856482 -1.3305883 3.9633253 -5.709353 -0.16842975 -1.6324645 0.039669514 -4.483646 2.3959663 1.1587262 3.656852 -1.0401826 0.022784501 -1.6464111 0.66495764 0.1932989 -2.4986744 1.8900917 1.9589654 5.6840625 -0.7918391 -3.023325 -1.570615 0.3320349 0.33901072 -2.1402416 3.4572191 2.926907 1.2621199 1.1171342 1.1406904 2.7993813 -0.10309109 -0.68355787 -0.2174524 -2.6507926 -1.6991472 -1.2006332 -1.6024364 -0.4631896 3.404919 -2.710681 -3.8981683 -3.4003177 0.7184323 1.1112454 1.8139269 -0.2149443 0.15185675 0.627249 0.7292197 3.011918 0.006883193 -3.4541082 1.0953537 0.260037 -5.480612 5.956924 4.4551973 0.056964226 1.4898989 4.067812 -1.5191624 -4.644736 2.2240689 1.1941359 0.279563 1.0449475 1.5321641 4.9784994 0.70691514 -1.5847337 -0.49584177 -3.0811393 0.56338733 3.3604145 -6.2145042 0.017072551 3.594684 -1.763755 -0.42180353 0.16407016 -0.027471691 -5.421413 1.2793278 1.375785 -0.06681925 0.59099376 3.5349655 2.4548242 -2.0242112 -0.98591113 0.58122617 -2.4422996 -2.8349912 -0.11754187 -1.5872462 3.7795358 2.3427706 -3.055234 0.25380814 1.5123831 4.4604244 0.28692737 0.506338 -1.659116 -3.1680384 4.142322 2.5091794 -0.8331135 -3.5938551 -0.06276194 1.1028702 -0.6780599 0.03476652 0.9116792 0.48200154 -0.82564056 2.6296444 0.7055366 2.002673 1.5127654 4.6865754 1.0615841 -2.602524 0.439681 -2.1918857 1.7443014 0.33989078 -0.44610712 0.6018074 -2.3623142 0.9918036 2.1916938 4.2612877 0.8207402 1.3766168 0.9517828 0.12719195 2.117891 2.0028763 -0.4644472 -3.1744053 -2.428347 0.77141094 -2.4485168 1.4577539 -0.22420412 2.9175308 3.7381952 1.6884954 -1.0833613 -1.8954659 -1.6176559 0.97274864 -3.5541759 -1.0226715 -0.19142008 0.7164788 -1.5765681 1.25744 2.3032575 4.706869 -1.7188106 -2.1859484 3.0923922 -1.1924442 2.55201 -1.1654476 -0.6619209 -0.45660537 -0.20756286 2.9245334 2.1037302 -1.5686563 2.921389 0.6326428 -1.2600893 0.14313594 -0.41708654 -1.2345158 0.8481395 0.18915926 1.6560524 -0.25331056 -0.18830119 0.8650127 -0.39710897 -0.8044896 0.7785858 2.6521773 0.48907298 0.9037992 -0.2469207 0.31530744 3.0980635 1.1024232 0.22495139 -0.10475905 0.6627862 -1.4407607 0.65713155 -1.3212357 1.2537069 -1.254844 4.6936255 0.81594086 2.715446 -1.3760927 0.38238782 -0.0963315 -0.15615839 -1.0606236 -4.0599046 2.2986603 3.4307637 0.25140578 -0.907522 -1.2594488 0.1260366 -0.7876931 3.2842047 1.0769384 2.8704803 -5.6451015 -0.55677 -4.260289 -4.5878906 1.9061097 0.19613788 1.5539666	Diisopropyl phosphate(1-) is the conjugate base of diisopropyl hydrogen phosphate; major species at pH 7.3. It is a conjugate base of a diisopropyl hydrogen phosphate.
5281256	-2.5553236 10.467539 4.26379 -4.489545 1.3174634 -25.37444 -4.4111986 2.1002116 7.9773035 4.7967825 7.9336925 -12.235933 -5.391628 14.040505 10.058132 -2.4706054 8.334706 -6.2696056 -30.362246 14.505102 -8.076246 -16.016008 -7.4136157 -12.6882305 -7.5086226 1.454938 3.194506 12.963417 -1.4102921 -6.9854126 1.2731361 -1.9696164 6.4201136 9.991019 16.02632 3.6956995 -0.9573611 10.311057 3.3276815 -0.31692207 -11.544431 3.9899209 -1.8798531 -4.7565317 -0.69518363 -0.9897629 5.662579 2.0600505 -0.25486645 20.745333 11.87972 -1.3632764 8.603573 2.6289034 10.148973 0.880535 -8.821056 4.549803 -3.9494846 -2.1340663 0.17314036 -6.310305 -1.9306635 5.0990157 -5.2158337 -0.101360455 2.9937048 3.9723837 -2.0609486 -5.355392 3.8191254 4.6321716 -8.458312 5.0885577 -2.4465816 -8.70423 -19.880562 17.452074 5.971821 8.492224 -4.0463657 -10.332802 -3.7608867 1.6555008 4.104753 -3.016618 4.733129 -0.25035077 13.078264 -6.738717 -1.7598716 -7.1555886 0.048940033 2.7712433 1.4278562 -4.916069 9.069118 2.792951 -7.036198 -2.2777321 7.9420133 -5.4635544 -16.487722 -1.6997619 11.450656 5.8688807 -0.7754455 -2.7085388 4.584452 2.1493313 -7.863075 2.5290668 0.37877607 -4.668385 18.478289 -11.1412325 -2.77077 5.2365427 10.363014 12.011633 12.094909 0.96590644 -13.566077 -5.4803877 11.326567 -22.503498 16.158052 11.816565 -14.042375 7.193803 1.253997 2.9941268 -16.34711 10.9633045 24.834984 9.232015 3.0689502 -8.519012 15.070683 17.027327 -8.910099 0.50215256 3.0939736 6.2927265 27.101984 -14.052085 -9.176935 13.317409 -14.320409 3.6553185 15.490466 -0.7644102 -19.119986 4.884861 -2.646562 7.942433 17.779163 7.89639 16.282097 -11.01041 -16.465143 1.5925952 -6.5502744 -3.487539 12.655 -3.8102033 31.905128 10.338866 -9.9191 -3.7220151 5.318608 10.696862 12.327765 -3.7478223 -0.024804533 0.3052874 13.957174 9.201115 -6.490026 1.6665393 -3.845673 -0.7755133 -16.906067 -3.2446487 4.4045744 -5.163395 -3.175397 -5.9936347 -0.46261203 -0.2956301 11.4198675 3.2663288 3.2083187 5.444302 -4.741353 7.2432656 6.902803 -0.67325765 1.2783754 0.41885915 2.7038248 -7.50728 6.801841 12.626497 3.4228735 -2.0695398 -3.9227934 -2.2377653 5.739755 8.040385 -0.07421481 4.037687 -4.9319386 -3.9460998 0.6333369 6.834764 -3.6356173 2.133134 4.484522 -9.520444 0.65328443 -6.8343024 -7.543093 6.4356995 -8.56706 -7.7498407 -2.6673372 0.9185729 5.765108 -0.26426923 3.982407 10.900834 4.166569 -0.9202212 -6.6364427 -0.78370994 7.095741 -0.32741702 -11.8139515 -6.708213 -3.4286044 -6.7236257 -3.402579 -1.0024812 8.402791 1.3671609 1.6450539 -5.2935634 -4.940909 1.7231483 4.210217 9.175891 -3.3183122 4.473054 2.4339738 6.504751 2.770126 -16.796143 -4.9772234 -2.4264998 -7.0314345 -9.746563 -2.7077868 2.0980167 -5.843335 -3.1096401 6.8988495 4.0373073 7.9071236 2.1295886 3.3267584 -1.912323 0.62105507 9.766349 18.534 10.502465 2.9920826 0.07427806 7.3212953 4.113445 -6.815309 -7.8179665 -3.2370586 4.506225 11.824838 -10.249674 -0.95744246 -4.8965077 15.247093 5.3011904 3.277028 -2.5390584 19.195972 -2.1168811 5.7683544 -14.561117 1.3829186 -4.471945 8.926891 7.3737526	Isobutrin is a member of the class of chalcones that is trans-chalcone substituted by beta-D-glucopyranosyloxy groups at positions 3 and 4' and hydroxy groups at positions 4 and 2' respectively. It has a role as a plant metabolite, a hepatoprotective agent and an anti-inflammatory agent. It is a member of chalcones, a beta-D-glucoside, a monosaccharide derivative and a member of phenols. It derives from a trans-chalcone.
53262315	-8.967966 22.651978 12.099956 -1.8145704 1.9682899 -62.70271 7.534236 -2.406814 38.516014 13.394118 -2.2341938 -15.253309 -32.34456 23.780806 17.557224 -8.500912 17.970621 -27.70979 -77.003555 36.088013 -18.954123 -47.578053 -34.868507 -14.527038 -29.274439 7.588055 6.6285863 19.70235 5.712112 -18.442068 8.044977 -5.5439854 8.760954 27.671635 55.41974 -1.4484342 -16.58312 32.54394 6.147322 -0.3725882 -35.442177 12.415004 -7.2157 2.75965 -8.755456 -0.82537514 -3.814188 22.132889 -2.2794104 67.214096 22.254965 -10.391476 32.324844 3.1891553 49.286785 1.5315242 -13.509829 31.356533 -12.795678 -5.89152 13.174131 -23.056751 2.1700745 17.993994 -19.199394 -0.90031826 13.6406145 14.021747 -2.2932837 -24.973545 1.2846553 14.164741 -32.949997 14.881022 0.55026907 -21.807747 -54.825912 36.296627 -2.4754035 8.570076 -30.60805 -21.73969 -16.594818 9.502674 17.748127 -7.126023 28.33503 7.3792067 24.56209 -11.364073 -4.509815 -0.95343846 -2.053084 9.731552 -6.140974 -16.277155 26.0968 9.995634 2.2336245 -12.361246 31.162495 -4.014686 -42.935898 -1.0307908 30.449545 14.516099 -3.6256683 3.5817943 4.498951 15.2763 -23.658255 20.925663 13.400097 -6.462127 46.492546 -30.648548 -13.303022 16.469915 32.956203 24.95525 29.893251 11.560018 -35.7946 -11.609069 20.703457 -63.339104 52.058228 24.357628 -40.660538 24.901852 -0.8035365 11.923121 -39.35924 53.07136 67.48951 15.212828 16.449528 -11.602215 47.284412 44.109627 -27.316685 -0.800569 11.4993105 12.837647 68.7619 -22.128563 -24.788645 51.068775 -40.885456 7.0280905 28.010029 13.902767 -29.665129 12.570021 -0.906973 18.070478 58.406483 31.224953 61.83945 -14.410279 -57.776737 4.120609 -26.89609 -0.5947409 18.45357 -7.662203 88.91744 24.5838 -34.966095 -1.2108153 25.929756 36.458954 24.73458 -6.8541875 -10.674232 1.8811238 38.712948 39.02979 -9.573392 -6.233777 -35.34163 7.615463 -31.107286 0.19768801 2.580605 -13.053045 9.263191 -25.455969 11.347256 -3.2555847 19.844189 17.11595 7.9107356 22.206675 3.6774194 22.224237 5.1971035 2.380639 6.8777266 7.7958155 4.154033 -4.2489004 17.776413 43.702797 17.35397 -2.606869 -8.774204 2.757167 -1.7709991 25.73525 6.2858047 -9.135106 -25.014994 -13.498993 -17.324139 26.454971 -5.3363514 1.3166392 13.956383 -19.562597 -7.8000507 -4.248964 -0.5168861 29.750698 -12.879946 -31.255144 -31.044777 9.656619 15.694648 15.183465 0.46761534 8.439758 9.7626 4.9448214 -8.204451 4.230557 34.7138 -3.0473125 -44.540974 -20.007807 -10.935583 -4.2717915 -2.0549994 -7.433409 26.953016 8.593762 5.75885 -22.881128 -7.895534 -8.375599 10.954508 10.240119 -21.252762 19.17885 21.273844 27.110659 0.049539834 -46.65957 -20.275925 13.627678 -24.30111 -19.2575 7.7694583 -4.256477 6.5853887 -12.797382 22.106012 17.460344 32.067554 -6.097999 3.7448032 0.3049678 3.4676151 2.4708843 48.50419 43.538597 -5.3181934 -21.459494 22.913977 20.701635 1.2937273 -10.236672 7.1829534 2.1547153 30.845001 -28.225199 -19.610836 -13.870622 39.181767 10.932197 13.954964 -18.76835 54.620144 -5.4821467 13.553329 -46.63358 -8.15894 -13.021618 25.562471 11.329929	Alpha-L-Fucp-(1->2) -[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched eight-membered glucosamine oligosaccharide consisting of two fucose, two glucosamine, one glucose (at the reducing end) and three galactose units, linked as shown.
134814697	0.6833598 5.0266767 -1.1455505 0.03571555 1.3381095 -6.9469323 -2.0478756 5.047165 5.436163 1.5003818 0.9062759 -5.5272684 -1.7882555 8.799061 -0.22450969 -0.59452903 3.8513026 -0.046192393 -13.549774 5.4817433 -3.9233587 -6.83196 -6.2255263 -4.645236 -3.1348898 -0.056333564 -0.3717721 5.7557635 -1.3000729 -4.6445394 0.4251045 -0.783338 3.2601967 4.060609 6.8429313 1.4787008 -0.559313 4.517148 -2.1060445 -0.9847261 -2.2865233 0.55352217 1.563108 -1.150858 -4.2303815 0.5465054 0.6740959 3.011665 0.89852905 3.9325612 3.2371376 -2.453734 3.0256371 3.0024261 1.9559363 -2.9562106 -0.73143697 -2.2508132 -3.2703445 -2.4278848 -0.7620858 -0.16021803 2.9547238 3.9299233 -2.6888075 0.058696494 0.14536506 4.180967 0.64165246 -1.1494067 1.0181941 2.3461022 -4.42722 0.93168306 -1.0226547 -2.3993194 -5.494323 6.5491524 4.1197844 4.128851 -3.5107098 -5.274474 1.70625 3.871953 -0.780617 -1.3780295 5.7145724 2.0375862 6.0704074 -4.226336 -1.1217954 1.3187237 0.28553692 0.8574246 -2.8798082 -0.010631457 1.7416407 -0.07161762 -1.048764 -0.52232313 0.28058207 0.2656529 -7.545529 -1.322516 5.932502 0.44634908 2.4052687 -1.2859504 -0.14068875 4.766711 -3.695057 -1.0104043 0.08860248 -1.3249 6.6737227 -4.521083 0.95870686 0.34325373 5.030545 5.5408616 5.3038454 -0.04214452 -9.66185 -2.1719635 4.4657426 -7.6722345 8.110247 3.6556926 -0.9160654 5.463621 4.700881 0.6288671 -7.875002 7.544533 11.974517 1.5080454 4.45696 0.8274347 7.7193694 9.0975685 -0.8659532 -1.0167271 2.153662 4.1430855 10.242304 -2.6649234 -4.4514165 9.575794 -7.9587455 1.0940217 6.203734 1.9178122 -10.26623 -0.45079798 -2.4547904 2.011643 10.105655 4.9916115 6.3544354 -3.8275373 -6.561779 -0.98160845 -9.7815895 -2.917012 1.9058756 -4.8953896 12.262122 4.079622 -4.59468 -1.6360855 2.011082 1.6926163 5.6291275 -3.4786696 0.6082508 -2.0176227 7.297506 4.195203 -0.29774705 1.8056338 -0.31221223 0.14698717 -2.6711671 -1.1266646 5.114428 -2.7381968 -0.2171576 -1.6499755 1.2688553 -1.4247731 6.7134166 2.824937 -0.49221808 -0.5964297 -3.219812 5.111333 -0.68609667 -0.54196584 -0.6026354 0.94100976 -0.018100306 -4.5194674 3.053321 4.2152696 3.0035799 1.4855481 0.6670256 -3.5314476 1.9805784 3.0189066 3.0359132 2.5751438 -1.5336043 1.6437399 -0.17297955 3.1859539 -0.1678355 1.0702353 -0.70223844 -4.08363 -1.5446349 -5.2348514 -2.9000025 2.4439971 -5.9197936 -5.2026052 -3.3010478 -2.8796074 1.203749 -3.036632 0.058437098 1.9714715 0.45096076 1.7081711 -2.9180636 0.59477127 5.910074 0.8752918 -1.093399 -1.5922475 0.19938806 -5.3795733 -4.0087647 0.28068566 3.5847387 -0.6429557 3.152853 -0.92763 -1.4484118 0.12850136 4.835469 3.3389387 -0.42109302 1.1668262 0.17996278 2.2342982 1.8577995 -9.39016 -2.6030111 -1.3279654 -1.781039 -3.5504296 -2.8843045 2.0468655 -1.1040015 -2.4323604 2.7909276 0.23913325 2.2921982 0.1099157 1.3116509 1.9499596 1.3311213 0.4434381 7.7563524 3.9194732 1.9008534 -3.2793436 -0.19550373 0.38335845 -1.0943674 -4.9146085 -1.9809747 0.2068843 4.688405 -6.4408712 -2.3107061 -1.3888494 5.318747 0.5523543 0.49620083 -2.7661834 10.652861 -2.323571 0.63985986 -6.3829722 -0.22764835 -0.48524374 1.1425792 3.7938612	5-(2-aminoethyl)-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside that is 2'-deoxyuridine in which the hydrogen at position 5 has been replaced by a 2-aminoethyl group. It is a thymidine hypermodification replacing 30% of thymidine in the DNA of the Pseudomonas phage M6. It is a pyrimidine 2'-deoxyribonucleoside and a primary amino compound. It derives from a 2'-deoxyuridine.
90659812	-11.672042 14.112828 0.49567243 -3.286039 2.3605697 -42.04353 5.6177373 2.0749962 16.08361 14.575386 11.073619 -6.9851174 -20.739 19.992565 14.961949 -6.113115 19.077923 -20.636911 -62.115856 25.487474 -20.683794 -41.138702 -23.44897 -9.074107 -24.29846 5.5305862 5.7989764 19.889565 3.2919352 -19.120888 6.753929 -7.1886287 1.9952347 24.996855 49.102985 10.485688 -9.826427 28.940622 0.8405699 4.764293 -22.801935 2.6703181 -4.6274834 -0.88634706 -9.781579 -4.954264 1.0244823 8.1896515 -0.36048675 50.405247 22.14328 -6.6892576 30.306185 -0.5301207 39.036083 5.1760693 -14.880064 23.950527 -14.045298 0.5490921 9.960353 -12.804312 4.186952 18.91934 -17.720144 7.1543617 13.776648 16.466717 7.7652583 -25.696247 1.6831135 10.558435 -35.37002 13.193752 -5.6416698 -13.271617 -47.35992 26.689684 3.5355158 18.436266 -38.61111 -16.081951 -7.8270173 12.831383 15.071418 -11.066941 9.096608 -2.4973593 20.60691 -8.89393 -10.654115 6.935602 2.2698734 11.89342 -11.846498 -10.339738 15.81412 1.6353501 8.704444 -7.31351 27.154673 -7.633502 -28.700031 -2.2015736 20.179132 11.316149 -5.6942277 -8.581294 3.3390648 12.779494 -28.504604 12.418046 -2.4351313 -4.5480566 28.68635 -21.372421 -5.971061 18.027689 23.687033 18.012041 25.664814 10.028374 -19.70157 -13.147686 21.441662 -56.511753 50.296288 14.549891 -34.2096 16.32741 5.454228 3.993186 -35.79189 47.047947 44.175713 7.153291 9.26105 -15.529197 37.21176 37.54477 -11.82949 -4.578485 2.4194226 14.425863 46.4404 -16.959116 -18.350393 44.32668 -34.84831 -1.69698 20.166563 10.232952 -21.729195 13.225774 -1.7077967 7.797905 40.97111 17.434082 47.291164 -17.732803 -47.872902 9.509235 -20.638618 3.1706862 20.234987 -3.414787 57.459915 30.161932 -32.16146 -6.9662 21.168882 34.37872 11.730522 -0.93352807 -7.7853613 -5.1648436 29.912346 26.334148 -11.7382965 -14.8243475 -22.32999 2.4632545 -22.94976 0.58459 0.40178177 -12.293258 -3.5780442 -17.059288 10.23984 -1.7246987 16.51567 16.097853 10.662315 15.407774 3.6198726 11.799738 6.947961 0.6588366 9.881938 7.846844 -4.324247 -6.420432 17.707542 37.282597 11.076116 0.72905535 -5.0598817 6.5550447 1.5901701 12.743027 -0.36765185 -8.82303 -10.185834 -16.225199 -12.313644 15.260387 3.7180183 -1.3971322 7.1758003 -13.847107 -7.214473 6.5094905 -5.8355083 20.89444 -12.610823 -16.390991 -25.277609 6.953414 3.7785232 13.854103 -5.487387 5.2240677 1.8635831 1.1453668 -6.4044356 1.4926171 21.619368 -9.336261 -34.912758 -14.445732 -9.537916 -0.5172896 1.4915049 -11.768787 20.014135 10.313376 4.935506 -16.38801 -8.977149 -4.36416 11.624558 6.831453 -8.648949 19.500452 12.7768345 12.375613 8.813823 -34.529007 -9.619619 14.027217 -17.68239 -9.796249 -3.3029013 -14.508784 3.9018123 -7.086618 19.97165 14.19591 31.454706 -0.10655973 0.54443824 -8.699786 6.9075933 0.28572154 25.153112 25.649332 -1.810046 -9.238465 23.517677 15.6816845 -13.664448 -6.5327497 3.8110404 11.033908 22.770617 -16.831015 -12.880304 -11.085011 29.682154 12.317375 11.610001 -17.2874 35.29722 -6.9612045 4.265512 -30.78331 -8.6446295 -7.7747674 14.608698 6.895079	Alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside consisting of a linear hexasaccharide of N-formyl-alpha-D-perosamine residues linked (1->2) throughout, and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group used to facilitate conjugation to proteins. It is a glycoside, a methyl ester and a hexasaccharide derivative.
52929486	5.511316 10.912752 3.744836 -12.205567 4.2537546 -11.277412 -4.446362 12.168902 -7.9601603 6.2733493 11.6097555 -14.654591 2.2437992 -6.054802 -3.899695 -7.5535207 -1.8255017 11.145842 -18.344294 0.11363791 -10.917168 -6.790255 -0.5440103 -22.614714 -6.0065804 13.002657 -0.15189378 15.176095 -11.446743 -9.902186 1.6784219 -8.313754 -1.9919908 10.527388 13.095088 10.189211 -8.83946 26.31379 -3.4849873 11.963659 -6.54587 -14.234842 -2.507429 -6.9977713 -20.016401 -0.9675238 -3.8751814 6.3323207 -1.7079449 11.531055 15.138447 6.794148 10.414245 10.707817 10.975064 -13.782458 2.8901663 -3.498343 -1.3700672 -6.3895273 -3.6045046 -20.483215 3.4825096 24.731647 10.456054 1.9869047 -1.2283137 -3.1197298 9.194376 -1.7051251 -1.332549 -1.7157418 -10.925543 12.629832 -3.7052598 0.93146384 -4.3150425 11.747696 2.2160082 3.8500378 -11.920259 -4.215675 -0.20073685 11.638989 3.3352933 -0.20851076 9.188966 7.5376234 23.078392 -12.0298605 4.5133867 11.451154 10.869191 -2.1856046 0.2957826 -1.9607275 7.242764 -2.2633307 12.402741 13.286053 11.8975 9.716145 -10.292078 -1.7696595 -18.10308 7.8598347 4.601509 1.1374291 6.6997633 18.554348 -8.61052 9.023624 -14.591829 -2.1190898 3.67725 -0.3428385 -3.501633 5.7540855 11.67372 15.799843 21.704107 6.695948 -16.577223 -1.6622062 7.7339854 -26.999748 15.184343 20.79089 4.0375032 13.371675 21.288359 -11.45636 -8.825617 10.356996 15.896275 -4.036896 10.418057 6.5320306 25.649279 0.9117116 -12.319316 1.8502749 -0.9483856 8.870772 22.44036 -28.807821 -9.216328 22.411226 -16.218044 4.145957 8.70348 1.1785823 -13.980795 4.325134 -10.653608 8.60368 13.793509 21.69863 29.142136 -2.63755 -19.593756 3.6069965 -13.587708 -13.738202 13.780163 0.6399745 14.651724 17.03857 -11.082183 13.274384 10.2859535 17.289404 -1.8644314 1.3795569 -5.5195937 -2.374567 27.404713 9.727025 -21.245249 -23.183453 2.1199052 2.1871803 -9.367582 2.872082 14.0282545 8.811749 -2.398483 1.4626191 9.695702 15.326843 4.75302 25.092785 -3.4486115 -1.6691977 -1.8230833 2.2773108 3.500204 12.997694 6.9635873 2.7440653 -15.963479 -3.0216227 8.404433 8.382942 4.424408 -12.516406 1.9556345 1.8847299 0.74389845 4.733651 -8.139687 -2.443258 9.314193 -16.606007 -0.19709164 -0.60516095 -13.534888 -1.8938814 19.808702 -5.6466103 -8.078878 10.013717 -10.627452 10.269087 -33.46527 2.8599489 -9.870324 1.82638 -12.8178215 12.491072 1.4075587 5.6147127 -11.70562 -9.422819 0.9793229 1.6882578 23.385508 -0.06887013 -8.86827 1.8118389 -1.1127485 -4.7550187 6.4219666 -5.3382072 7.5736146 5.0332923 4.2119865 -5.187066 -5.690922 13.007647 10.962821 -2.3573287 -2.9495473 1.7194362 2.965803 -4.1234007 10.032455 -16.312956 -12.183929 -6.812724 2.986772 -10.99658 0.19752434 -8.643057 12.67369 -2.027878 0.67848 -12.799943 13.326441 -7.555432 -9.689815 -5.96252 4.9813056 2.4067805 3.9302185 22.89446 -9.108993 -12.591364 13.385695 -6.8082924 -7.275685 -4.130794 -7.5771847 -4.874888 15.964627 6.0576925 4.7942004 -4.075918 11.394842 8.4898 16.38313 3.0414186 12.107905 -1.2084264 7.725822 -14.222947 8.771547 -0.53659713 9.007522 11.566003	1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and stearoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an octadecanoic acid. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate(2-).
53262338	-10.282581 21.890951 11.685119 -2.5098712 1.8077779 -62.986755 8.009633 -2.2761295 38.329327 14.216019 -1.3537912 -14.919025 -31.89152 21.639635 17.455843 -8.747554 18.040852 -28.873274 -76.72033 36.267155 -19.302212 -49.13067 -35.758175 -14.97121 -28.631699 7.1234713 7.849851 20.315342 5.5055766 -19.620623 8.509963 -6.367192 8.757285 28.221666 54.9376 -0.4048648 -16.918678 33.28205 6.8488064 0.1821211 -34.721237 13.653396 -6.8835545 2.622415 -9.344406 -1.3686823 -3.7834022 22.724575 -2.6187222 68.088196 23.149113 -10.624394 33.160183 4.545136 50.43738 0.9786481 -13.274248 32.51659 -12.795829 -6.5038285 14.166285 -22.994896 3.281604 17.969456 -20.416826 0.20620498 15.027491 13.636133 -1.6351806 -24.416304 1.5628688 14.270255 -35.586338 14.393008 -0.44924223 -22.174505 -56.693615 35.801796 -1.6131053 8.907274 -32.853027 -22.267368 -17.588606 10.219475 18.901348 -8.353012 28.160162 7.5673923 25.848501 -10.92624 -5.221291 0.047582306 -1.7254393 11.830113 -7.181674 -15.66013 27.04028 9.437499 2.0115097 -12.572904 32.13082 -4.180709 -43.774998 -1.5090203 29.91279 13.837715 -5.1704297 2.605752 4.4124393 17.141024 -24.693665 20.682821 11.893377 -5.8716326 46.828983 -31.06769 -12.89898 17.748173 32.956715 25.677177 29.563953 11.797694 -35.259853 -11.85794 22.361076 -63.814686 54.015583 25.31761 -40.69436 25.923603 -0.14752555 13.22646 -41.736115 55.301968 67.70731 14.684104 15.573755 -11.900841 50.11766 44.954716 -26.990887 -1.5116512 10.865342 14.086589 69.71968 -24.341133 -24.529562 52.586555 -41.465 6.490873 27.101826 14.125172 -30.570456 13.651605 -0.012379929 17.005226 59.230217 31.967781 63.604507 -14.689516 -59.702168 3.599726 -28.337208 -0.99224067 18.881918 -8.201539 89.08852 25.896622 -37.047462 -0.8363238 26.336412 37.129246 25.540201 -6.0913835 -10.960691 0.7576324 41.11 41.394844 -10.453678 -7.660458 -34.993214 7.560268 -31.43471 0.92869544 2.6107023 -12.562999 7.962925 -24.951473 11.957381 -2.6131148 20.745018 17.198305 8.646674 21.961536 3.8079855 21.923658 5.82091 2.614384 7.362754 8.18043 3.0514517 -5.059104 17.803087 44.69246 16.819403 -2.686802 -7.5365515 2.862019 -1.8076086 25.501482 6.096281 -9.591091 -24.332067 -13.364935 -16.942287 27.342585 -6.1014266 0.67663264 14.275652 -18.5599 -7.3428593 -2.276798 -2.0055437 30.290644 -13.658243 -30.64516 -31.276327 10.987013 14.571974 16.77673 -0.40598017 8.503757 8.569014 3.9525852 -7.6001115 4.960545 33.89838 -3.4108217 -45.47858 -20.424192 -9.864675 -2.9701807 -1.4306202 -8.853127 26.719812 8.13685 6.263984 -22.985228 -8.630399 -8.218768 11.584073 10.564695 -20.831703 19.388412 20.169207 26.735401 0.6504344 -46.720375 -19.715006 13.361115 -23.48903 -20.06634 7.290021 -5.158813 6.667425 -12.579872 21.908827 18.94856 33.651234 -7.2710977 3.8600116 -0.09611992 4.55423 3.3759313 48.66362 43.16823 -6.25937 -21.51425 23.637814 21.476803 -0.16903627 -9.111318 8.315082 2.8167193 31.292114 -28.833786 -19.29144 -12.98548 39.626625 10.66663 16.313135 -19.96131 55.38251 -6.2146745 13.513526 -48.67867 -8.903076 -12.689284 26.37386 11.800525	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino octasaccharide made up from two repeating (1->3)-linked N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl units that are in turn joined to N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose via a (1->4)-linkage. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino octasaccharide.
23724518	-0.093260124 13.856475 0.6498115 2.0343158 1.9590633 -20.86941 1.35223 7.1327467 13.692144 3.0674438 3.0140026 -7.6516647 -5.819289 14.552874 3.011586 -2.908806 6.551693 -1.9957647 -26.10853 13.130114 -9.343232 -14.002681 -12.301597 -5.180935 -10.29396 0.31142887 -0.64555615 9.227801 -1.7487377 -7.9063277 -0.07590857 -0.45171207 5.710841 9.020308 16.985975 2.610855 0.8764833 7.897428 -1.0501044 -3.516179 -8.360272 6.6839085 -1.9331582 -4.388579 -8.53101 0.0445875 3.5440032 3.5317576 -0.10940474 10.658691 12.703616 -3.7426038 7.8276014 4.6962204 12.0796175 -3.4945774 -5.2003455 -0.42954257 -8.015647 -3.6867216 2.7568629 -4.8498893 3.3184829 7.8636055 -5.982452 1.2669711 3.0644507 6.2681365 3.6390696 -4.7709885 2.6135926 6.4967356 -11.794745 6.081446 0.57127154 -3.184857 -15.895607 12.298485 2.001485 4.7543945 -4.7888765 -9.333015 -0.18229997 1.610285 -0.84662867 -1.6415137 12.416536 4.2896156 9.417518 -7.7988644 -1.939105 -2.4418287 3.6408834 2.2480168 -5.4251876 -1.9880708 10.850032 -0.14095788 1.8333222 -2.9407785 6.710967 2.7191424 -15.512636 -1.8632097 8.248601 0.25453162 3.44101 -0.66980946 2.468996 9.880248 -9.8541765 -1.6281714 -0.14210713 -2.388226 15.665538 -5.608155 -2.2729201 -0.9960214 11.605311 7.9615912 11.236944 0.014574001 -20.157724 -3.8818388 8.677948 -17.162111 19.719728 10.181402 -5.6912127 12.603268 4.5613885 4.958078 -14.520739 14.383589 25.824884 4.082793 11.536986 0.46750116 15.260572 16.994516 -1.751402 -2.3033297 2.2810104 7.2074347 23.609678 -6.9850087 -5.583481 19.228374 -14.254773 1.9052186 13.832503 2.6163921 -20.748888 0.5609244 -2.1585066 6.2563953 18.918812 10.928604 15.506176 -8.027816 -11.94666 1.7226275 -17.160582 -2.4351513 5.2428327 -7.9784355 29.25012 6.460455 -12.202579 -3.815063 7.5545974 9.177804 11.04864 -5.9743743 -2.1142368 -3.5928326 15.547435 7.5814734 3.9752505 5.48434 -6.9820933 0.3832052 -9.624906 -1.6719147 5.5045257 -5.297308 2.2031693 -5.904532 2.2569985 -5.866867 9.812921 6.19704 4.89731 1.7475946 -2.688624 8.703806 4.3634276 -3.9584384 -4.717233 0.5823265 -4.4686394 -7.7866354 7.393385 13.092385 7.9360995 4.872595 -0.18206057 -4.022153 5.2934375 9.858528 5.1359367 0.6600059 -5.0869513 1.0993712 -3.1815686 6.826489 -1.550747 4.858686 6.7947755 -5.6630287 -5.0032153 -10.744148 -3.9036977 6.4129734 -5.738443 -11.008038 -8.083356 -1.378928 3.5820866 -3.3785892 1.107357 6.3862777 2.9797096 3.1495876 -6.387758 -2.644031 11.904457 -1.6616518 -8.656477 -5.92002 -0.61265224 -5.656286 -5.5889316 -2.5056853 9.296002 -1.17835 1.8778296 -5.618421 -1.393071 -2.8546793 7.893173 5.5629754 -1.7147881 4.1107454 3.1036701 9.674976 0.001753524 -15.835176 -6.2866073 2.8903296 -6.648445 -4.5975924 -2.2927835 0.32352468 0.38084915 -5.6419425 5.681853 1.8567786 4.1807647 -1.431407 3.464003 2.7648313 3.2040136 -2.912792 16.127924 12.24451 1.0022743 -8.762132 2.9245598 5.147423 1.1164349 -8.32708 -4.668507 1.9765052 8.204428 -11.927076 -4.5099115 -6.8616343 10.531218 1.8746047 1.1423652 -7.305869 16.978613 -4.7587295 3.1607745 -11.44501 -3.3102913 -1.5092654 5.1254034 6.4003706	UDP-3-keto-alpha-D-glucose is uDP-sugar having 3-keto-alpha-D-glucose as the sugar component. It is an UDP-sugar and a secondary alpha-hydroxy ketone. It derives from a 3-dehydro-D-glucose. It is a conjugate acid of an UDP-3-keto-alpha-D-glucose(2-).
25245251	3.8053694 6.189565 0.06928211 -4.5606675 -0.9160241 -6.338445 -3.8455439 3.8120036 -3.5586796 4.998696 5.3123746 -6.124129 0.17237264 1.3532325 -1.6715374 -3.4867449 4.157607 2.4349873 -10.27385 2.934746 -5.4290113 -7.930244 -2.9198616 -9.698073 -4.3091316 6.77503 3.5224156 10.717647 -2.9354339 -6.2249403 -1.346743 -5.692194 0.17562398 7.378069 8.999404 3.7466013 -2.0641081 9.503875 -2.270596 5.648827 -3.106395 -4.2804894 3.049076 -1.0219651 -8.059728 0.21743916 -0.7518115 1.2027813 -1.2792498 5.2663946 7.0329785 1.5227742 5.7347755 4.9465322 3.1782913 -1.6572403 1.3966714 -0.8477991 -0.30466467 -2.3247795 0.773645 -6.8172836 -0.36311257 9.234427 2.021144 -1.9970452 1.6453483 2.0770926 3.9185023 -5.429755 1.7895755 2.4120984 -5.812984 1.2101192 -0.37083122 -2.2605755 -4.9938293 6.6604853 2.172785 2.2166374 -5.3439674 -5.055091 0.0734006 5.8970594 2.7321024 -1.7540797 -0.061032742 1.0869254 8.262647 -6.1385765 1.5474946 5.245796 3.8629887 0.32002237 -2.3188834 0.7491707 0.5551589 -0.5731924 0.8497766 1.2371517 3.69574 -0.78266823 -6.2974634 -2.3653436 -2.570505 4.7076974 -1.0049604 -1.178972 2.006242 7.7572145 -5.4227924 1.0027772 -6.516933 -2.302926 3.6142247 -2.093175 -0.72016066 3.7906394 5.1047544 7.1525035 9.163728 1.0357053 -4.317024 -2.6284657 4.6963034 -12.483106 8.327672 8.294293 -2.3185482 6.1703644 8.311088 -4.1662083 -6.615791 3.8031855 8.566036 0.06474131 5.0066442 2.3177752 11.600318 4.5602555 -2.5004356 0.44421586 -0.27812946 6.804927 8.283679 -10.447284 -4.6410704 8.687522 -5.4314466 1.4660935 1.6008446 0.38951683 -8.423369 0.75412935 -2.9301946 0.84640616 6.7453003 7.078794 11.591499 -4.216188 -12.402916 3.7189033 -3.8564684 -6.2302113 3.8450212 -2.8221176 7.432099 8.219695 -6.3160615 3.876196 0.84683096 8.059329 0.6570328 1.6518993 -1.5428853 -0.6801597 8.930334 6.0645924 -5.82895 -5.84216 2.931629 0.4788146 -7.878816 1.5432583 5.929249 0.9263658 -3.4183495 -0.24052437 3.1755266 6.6174245 4.3771386 10.596287 0.7029436 -0.70297563 -1.6539514 4.2001243 4.4401584 4.540012 3.62598 1.441225 -3.7197616 -2.0670323 3.6521187 4.861212 1.2454776 -3.9168553 1.1155279 -1.193359 1.4014999 0.89242816 -1.1010493 0.7677616 4.3601418 -7.4665804 3.3737895 -0.80997604 -4.791217 -5.62591 3.0493097 -2.5460784 -0.21852043 3.8749206 -5.4243574 5.699828 -11.977133 0.30532357 -4.189691 1.2415031 -5.213037 2.4482346 1.7564802 0.95680976 -2.6247249 -3.6291974 -0.014089972 0.42057237 9.166993 -1.7040999 -3.845453 -2.8168726 -1.0314821 -2.650185 -0.58787066 -1.6336899 3.4238763 0.69508886 1.1299131 0.28538352 -2.8417773 2.9478507 7.516974 1.2416801 -3.7077513 2.8501198 1.484074 -1.3880596 8.536754 -6.0003953 -5.966195 -4.6214285 1.2451332 -6.168732 -2.1788974 -2.6149921 0.98795176 1.1007019 3.5567837 -4.633051 7.0776005 -2.749413 -4.316851 -0.95007133 3.3473141 3.8604999 1.7143372 7.0954313 -1.1674367 -3.3650417 2.413693 -4.357089 -7.4942803 0.5274095 -2.0157769 -1.3807603 5.8505993 0.34418154 -0.46558762 -2.2596188 7.205939 4.0596805 6.0776243 0.38377357 7.4733267 -0.22053471 1.2104657 -7.603162 4.778236 -1.3494545 4.777608 5.7073116	15-dehydro-prostaglandin E1(1-) is conjugate base of 15-dehydro-prostaglandin E1. It has a role as a human metabolite. It is a conjugate base of a 15-dehydro-prostaglandin E1.
6951345	3.1115656 4.9311666 -1.0180693 -3.9090545 -6.0905027 -3.701042 -4.1180043 0.31480706 -1.7496568 5.9630136 10.983088 -5.111768 3.0540893 6.8149056 3.1090462 -3.9676645 7.369426 -1.2021264 -8.7855625 2.2483995 -0.64740825 -8.811935 -3.931147 -1.818851 -5.0003805 0.17248222 2.0623555 10.419845 -1.9473629 -6.9829698 -2.066849 -1.6921538 -0.60093427 4.460946 6.7797213 3.8796346 -0.025864141 3.412473 -0.35551268 2.1216915 -0.7703535 1.4823947 5.053644 -5.520147 -0.89805657 1.6964953 0.46723503 -2.8960848 -1.8161831 -0.36585292 6.9723673 -3.0014014 1.532153 3.455982 0.72849333 4.757424 -1.6416535 1.5681665 -1.2351952 -1.4756907 4.749574 -1.2373242 -3.3057156 6.160887 -3.0366366 0.13415995 3.4215598 4.9097414 1.1013846 -3.9237547 1.7784873 1.1331388 -7.8993397 -1.3444172 0.0880533 -1.9819618 -3.414297 5.5416536 4.1657443 4.4972167 -2.1226 -2.3428261 -1.3184911 6.132659 0.79899234 -3.0587244 -2.551553 -2.9595773 6.255802 -2.854762 0.16733941 0.4394585 0.8178531 1.6821202 -3.382268 4.036132 1.9569758 1.1066749 -4.2470784 -0.45600444 2.30778 -7.9389634 -5.007546 -1.4355776 1.2213861 2.4072697 -1.4057343 -5.818854 0.15495689 3.9824479 -4.6615267 2.1955185 -3.8187025 -4.410932 4.339624 -1.7688042 -2.0570116 -0.26496303 2.3013606 5.8692756 2.9772968 -0.62365544 1.4174685 -0.92267513 4.6411433 -8.22811 5.787833 2.9284954 -1.1536808 4.8886814 0.9869232 -0.76840466 -6.769508 0.16771758 5.6722026 2.6947868 1.5781531 0.44036412 8.607634 7.1714635 -0.69892526 0.052401908 -2.4773219 3.0669363 2.3013272 -9.119765 -5.449643 2.5707264 -1.0410321 -3.3529234 -3.8815534 -1.3587421 -7.4349484 1.7522755 3.0026345 -1.9518561 0.6795802 3.1453395 3.7600505 -4.399708 -3.0240712 4.4502535 -0.85176545 -3.1554596 -0.5271996 -0.29647118 4.5224104 5.0706987 -6.001345 -1.9065257 0.1978865 6.4965544 0.055359736 1.6594568 -1.876401 -2.3352354 2.6918519 3.8051214 -0.49328327 0.6407465 0.054845586 0.11477439 -8.717586 -1.1504672 0.52301395 -0.5726746 -9.8470545 4.703758 -0.994282 0.4793241 5.6823378 4.9883537 2.9933012 -3.4792051 2.5250301 1.0093018 8.174303 -2.7427087 1.4500769 1.2268169 0.06220618 0.1597998 1.0064375 4.6845417 -0.5718769 0.37014297 4.636939 -2.4359376 4.931034 1.6650045 -1.0332584 3.2010088 1.5122678 -4.0973716 5.4846563 -2.5588121 -0.80837387 -1.8055174 0.7379692 2.7759318 2.5920506 0.3887752 -3.9472334 0.3508721 -3.0722816 -0.36064172 2.544373 0.7131829 0.8661257 0.70916873 1.0526838 4.0901556 0.51442444 -5.004796 1.2960747 -0.66601706 -0.85993874 -3.8229144 -2.9100208 -7.0470357 -1.2759457 1.2554088 -3.8712382 0.1717473 -2.9347193 -1.9249818 -0.4437043 3.2807999 -3.2476506 -0.7321318 2.419337 0.9974909 -1.7178519 0.7028269 -0.85279673 0.15149966 4.09076 0.8389158 2.0115337 -3.1314473 -2.32091 -3.4389071 -4.568357 1.0410434 -3.5663648 1.1862342 3.976404 0.8821212 2.0265994 -3.081229 0.25462043 -1.12076 0.9175264 7.6783814 -0.26800445 0.2752127 1.0198457 5.64704 -0.010065302 -3.0307348 -9.346676 2.0145288 -2.266485 1.524418 0.6415153 -0.43941626 -3.333685 2.088592 4.0356383 3.647868 4.35917 1.075757 5.034313 2.0262637 -2.6153297 -5.1643844 2.0005438 0.5904243 2.518176 3.77078	(S)-2-trans-abscisate is a 2-trans-abscisate obtained by removal of a proton from the carboxy group of (S)-2-trans-abscisic acid. It is a conjugate base of a (S)-2-trans-abscisic acid. It is an enantiomer of a (R)-2-trans-abscisate.
50367	-0.034767643 2.3686695 -4.7783356 -1.3083397 -6.1200104 -0.56128764 -2.2577264 1.873515 -3.916622 3.011039 4.9056096 -4.324469 2.4482317 6.4389343 1.5282297 -3.031839 4.685891 -0.009656478 -6.947902 3.7298698 -5.1418514 0.51614356 -1.6814395 -4.6942677 -4.3595843 -3.6644895 -0.63996404 7.136694 -1.9923174 -5.4873385 -1.3560555 -0.32928786 1.8425137 6.403118 2.996637 3.2327619 3.7958002 -1.88794 -0.37142134 0.16488841 -1.314719 2.054981 2.661769 -2.7999866 -3.8872101 -1.2571789 8.403765 -4.39561 -0.9753356 0.10585605 6.1659765 0.11715399 2.46123 1.3967825 -1.7544657 2.7262447 -1.0613462 -5.3929935 -3.34341 -1.9477706 2.5362525 -2.145857 1.1862264 6.411258 -2.6785119 1.8214643 1.4366527 2.3773499 -1.1274481 1.245319 -2.170676 5.3161244 -3.7988906 -0.10386427 -0.1880964 -1.410624 -4.551525 4.9175644 4.9957166 6.0131536 0.3212583 -1.195952 2.1996052 6.109525 -1.1597733 -3.2207692 3.212112 -2.9261603 9.647961 -4.348368 -2.5291455 -5.931607 0.56788516 1.9039505 -1.2175494 5.786268 1.2673782 0.67264026 -2.9095979 1.6328257 -1.3556107 -3.523151 -1.2556506 -0.120508134 3.243934 -0.5036525 -0.6839802 -1.4143964 -1.3418604 5.3503327 -2.1645787 -4.549138 -6.279224 -4.241864 0.8724377 -0.9959854 1.515271 0.45625076 0.85286725 4.8668194 -2.0175965 -1.8720407 -2.2143722 0.5818704 2.5814452 -6.1522036 5.6378613 5.7641745 2.2885766 3.9331524 5.392508 -2.952376 -8.042891 1.4586576 3.1654222 -0.59421086 -0.34939 -0.34046987 1.6645283 3.3640609 -3.8450847 0.9037242 0.67130774 3.0785298 9.093157 -5.4735174 -5.0160694 5.1956577 -3.9085 0.986025 4.8553452 -6.0428996 -8.989996 3.6119697 -1.5376362 -1.9310306 -0.10528879 1.9055045 0.91586435 -6.5358224 0.92080605 -0.4347994 -7.115522 -1.4386607 -1.0486487 -3.4928212 10.449016 5.316255 -3.1690116 -2.9946036 -0.5987717 0.4469062 3.9837883 0.8061467 2.9893205 -4.6270323 3.5318668 2.9800777 -4.8851924 0.47861633 6.6457205 -0.6302175 -2.3762085 -0.18092023 2.1596901 0.08913513 -5.3030787 4.7725883 -1.9782517 0.77571875 6.657941 0.40136006 1.5243874 -4.3640165 0.6111345 -0.5585969 1.912885 -1.9877712 1.2196194 1.3268716 3.0744925 -5.3074055 1.9291668 1.9080861 -0.7113508 2.7609 0.69811696 -5.4749627 3.6291773 1.3237581 3.165477 4.5913777 1.5252466 4.0493946 4.5818906 3.3336287 -1.391071 3.8484826 -1.0491453 1.9635472 4.9108467 -9.250484 -1.9821502 -4.067306 -8.300713 0.15205106 2.9977617 -3.4076402 -0.33664978 -1.1568053 3.0278113 7.166671 2.6702216 -0.51536196 0.47087705 -0.69923156 -3.4562628 1.8942516 2.1566982 -2.153171 -0.09699567 -5.5740566 -2.2966077 0.35574764 -2.5575936 -0.21128729 3.7797184 -0.54749215 -6.2926216 0.7925153 3.3367615 6.828834 6.961586 0.4666252 -3.664267 1.2247696 1.3886613 -2.4778666 -0.031514257 -3.4147425 -1.8282193 1.2180775 -7.589318 1.3742176 -4.822818 -1.7520576 -0.66707575 0.8579353 2.994651 3.5175562 0.480675 -2.7775803 0.28886968 5.603112 7.41619 -6.813683 1.7437341 5.4349847 -1.4129257 -3.0937781 -7.2434697 -4.0105414 -7.1948905 5.6906714 4.7402573 -1.9274464 -1.4775808 0.3388223 2.9921913 2.3046606 3.0823157 0.4340658 7.979051 -5.5990176 1.4597983 -6.0737495 -0.20363116 3.816172 -0.70657825 0.71277446	Buprofezin is a 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one in which the C=N double bond has Z configuration. It has a role as an insecticide and a member of homopteran inhibitor of chitin biosynthesis.
23663956	2.4204154 2.6837764 1.3345186 -5.345556 -1.3755581 -3.941247 -0.9738195 3.1879985 -6.330532 3.8382304 5.868142 -9.41266 1.8343984 -0.73305273 -2.2493927 -4.5650573 -0.6719457 -0.53627944 -6.027707 0.8484783 -6.857529 -5.5493712 -0.3323092 -7.6042542 -1.9973803 2.3358212 1.4303911 4.7263722 -3.685637 -7.035244 -1.4717926 -4.920795 -1.488931 5.707295 4.638259 4.357011 -2.0141487 5.962336 -0.29655442 8.378965 -2.4081233 -4.2365584 0.17301172 -2.7934418 -6.3532114 1.7569401 -0.41771436 2.0548317 -0.5912993 4.8233647 5.3147297 2.1596398 2.1038387 5.300193 3.323596 -1.3376676 3.3642747 -1.8460685 -1.0133829 -1.7556849 -1.2615047 -7.4667816 3.7199688 8.504893 1.3072268 4.3548436 2.2914572 -2.7093377 2.8118567 -0.10161033 1.1037656 0.76241267 -6.938706 0.33653304 -3.159763 0.041849658 -1.7767158 3.46974 0.033602543 1.1256013 -5.0875387 -1.4718473 -0.4530834 5.915164 2.244544 -3.5289023 1.3749083 3.0155234 7.252897 -0.3505556 1.6347351 2.702891 0.11454077 0.14761169 -0.46279722 3.762712 1.1487235 -0.111599974 1.5546694 1.3448555 3.2290833 1.933699 -4.185901 -2.5593095 -5.158019 2.4816024 -1.5824754 1.1110795 -1.3756304 5.9723134 -3.9929965 -1.3841189 -5.945027 -1.430011 -0.034518592 -0.3424474 0.88520426 3.8337178 5.279763 4.7746058 6.4268184 1.3332272 -3.1177773 -1.7067583 0.17752352 -6.0401773 6.477191 8.622944 -0.6622325 2.013399 8.673884 -1.0607059 -6.627455 4.388703 5.2674127 0.14413893 0.7747219 1.44724 11.647887 -0.7587365 -4.01657 0.20513494 -0.68655837 5.2586017 7.323866 -9.00358 -1.5414515 3.6197968 -1.8656316 3.0469031 -2.160865 -0.44256353 -8.61128 2.7190738 0.32296485 -0.94954985 5.9723287 4.8360314 6.6351833 -0.37541848 -7.838215 2.3094103 -2.267375 -6.501726 2.7109208 -4.225964 6.2989573 4.8426776 -5.562661 3.442746 2.06234 8.839678 -0.7992991 3.1189542 -1.7859998 -1.0439992 9.624266 6.6649203 -6.0839243 -10.937789 3.807274 0.095995024 -4.534887 2.8560197 5.4472265 1.9579687 -3.4197447 1.7751107 4.0352473 5.0340395 2.3477488 9.780843 -0.42856872 -1.6939303 -1.4607649 0.10905939 3.2527375 3.3079565 1.2522062 -0.11159697 -3.859155 -0.46893996 1.9666926 4.9495087 -1.1863754 -2.5763907 1.8326252 0.4882877 2.7701766 4.0809565 -2.8634508 -0.30600393 1.7914482 -3.4852014 3.0530849 0.27476418 -4.7955937 -2.3696873 4.9041786 -1.3415222 -2.424551 3.8881757 -4.934902 4.453658 -11.965918 0.98688424 -3.4911509 1.1880753 -4.7182612 2.6863477 1.6870186 1.7939756 -3.5005386 -4.167689 3.3092606 0.33655438 5.938821 -1.7056158 -2.6907415 -0.7338668 0.17835918 0.3360264 1.4816315 -0.69075394 2.769942 -1.3771603 0.82279706 -0.5288454 -5.058922 1.6265475 4.8166304 1.9763682 -1.0638742 3.5294414 -0.15065663 -1.9481496 5.1812983 -2.209819 -1.2791281 -1.543129 2.5342093 -3.2056684 -1.6071825 -2.6904783 3.355617 3.531865 2.3489177 -2.2149272 6.5345387 -2.1259582 -0.108906105 -3.532401 3.1587908 3.9507816 4.218789 1.746742 0.022973523 0.045976818 2.4540706 -2.1775835 -5.4619365 -0.015878929 -1.76371 0.8107015 7.03716 1.6429249 1.3501271 -3.0463226 3.6423352 2.3115082 9.601164 2.1264415 6.2992954 -4.998595 -0.70604396 -8.56856 -0.09045275 0.73028874 3.7279067 3.7433362	Valproate semisodium is a mixture of valproic acid and its sodium salt in a 1:1 molar ratio. It is used for the management and treatment of seizure disorders, mania, and prophylactic treatment of migraine headache. It has a role as an antimanic drug, an anticonvulsant and a GABA agent. It contains a valproic acid and a sodium valproate.
20848947	4.6020103 6.604279 -3.5922985 -2.9510393 -5.297548 -8.946331 -6.7279515 0.4137132 0.68195593 10.191 6.2345533 -8.539346 -0.9606433 11.186695 3.285804 -1.1058946 8.173283 -2.3719704 -10.563869 5.6780596 -8.790609 -10.937181 -8.481298 -1.8628356 -7.200651 3.91923 1.0559723 14.711767 -0.49843377 -8.570094 -1.3158994 -0.7234539 -1.1207693 7.5690546 9.850597 1.6688583 -1.5482702 5.4631557 -4.8846145 2.6299992 -5.094825 0.46834326 10.644003 -3.5759523 -3.280067 -3.3378792 2.6504693 -2.2157629 -2.4121902 5.7951093 7.5896435 -3.6073277 7.362688 0.19900948 4.1523933 5.0661874 0.8087513 2.7431893 -2.2269456 -0.77172947 6.7500625 -7.5871143 -3.466543 8.00465 -3.1833816 -1.1565062 3.645069 6.2375236 1.8191434 -4.943303 -2.7941341 4.468335 -8.577059 -0.71679944 2.7179158 -5.578212 -3.177328 7.6460576 3.7643113 5.314262 -2.206019 -3.20306 -0.97519 7.482811 2.221856 -7.3261676 5.3256865 -2.1961143 11.857156 -4.779228 3.4175146 -0.715879 -1.7286558 0.81895286 -3.7187781 6.3848853 -0.39430314 1.8098812 -5.294829 -3.2026768 0.2292079 -8.733928 -9.94908 -1.1781863 5.1628036 3.1974716 -5.8578205 -8.135076 -5.0188613 7.955517 -9.839414 0.88624406 1.9516822 -0.48151 7.118458 -4.24703 0.5302506 -1.0009011 6.121576 7.2141557 5.877171 0.9982475 -5.456895 -2.5222495 7.2682543 -11.891758 10.989069 6.4891815 -4.879146 8.192299 7.0120344 2.4863584 -9.001379 1.0386045 8.992174 3.314105 5.3714595 3.4839191 8.9882555 7.0105247 -5.8975205 0.51382864 0.35577866 5.7266083 3.134934 -5.461538 -5.8386946 3.4314263 -4.697957 -0.18440339 -1.5282089 -4.8303857 -10.267013 1.4945238 2.6400795 -3.0108132 7.321283 4.2186403 5.7256813 -2.7912252 -6.5557084 3.0842197 -6.7746058 -5.7164507 -7.657757 -3.8909788 8.532222 2.370479 -8.176575 -2.416318 -0.7959368 4.853875 1.7908728 2.8058176 -0.9465984 -4.9406867 1.4312263 8.504275 -2.8333478 0.53507733 0.49473765 6.516739 -8.017647 -1.1620702 5.0712113 -0.020568032 -5.8871555 2.90264 3.0352242 5.346604 8.29519 7.1091113 4.0221505 -5.4032173 0.031067163 1.2545149 8.139373 1.9166745 1.9247833 2.629603 1.165225 -2.3730674 5.4784675 7.8242846 3.9417312 4.6013184 4.7199087 -1.8704448 3.7189746 5.9916115 -0.86239785 0.9894564 -4.0684905 -6.111644 2.4632494 1.053264 -1.6622977 -2.9309535 -0.040239893 -1.2832291 3.841856 -7.7378626 -4.6686735 1.5934182 -2.9965873 -7.49427 -1.9948384 0.8855334 -0.6909376 3.6533656 2.2106256 2.456418 3.2496 -3.7682583 2.8724818 3.0559433 6.417716 -1.2044508 -0.8053533 -8.569353 -5.7658844 -0.87899494 -5.55749 2.441213 -4.882864 -2.9411016 -0.44228265 4.1324205 -4.1431627 -5.9438596 5.009001 2.3622885 -3.8422139 3.6436713 0.2459383 6.329875 6.835993 -2.395307 0.67558426 1.7087748 -5.0900874 0.30655646 -4.174988 2.2028928 -5.0380197 -2.6738195 1.6003821 -3.240029 4.10585 -1.2893647 -1.5070596 -1.1061734 -2.2008893 7.1209273 8.995294 -1.4722148 0.9657607 0.12990214 -1.503692 -6.7072554 -9.022513 -3.271243 0.91807014 1.9796338 3.4709435 -6.333409 -9.510165 -1.0867447 7.987297 3.1051822 2.5893085 0.16228656 12.645144 -0.4070952 -4.233779 -11.142405 3.7414882 -2.161453 1.8098626 5.241405	12alpha-hydroxy-3-oxochola-4,6-dien-24-oate is conjugate base of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It is a carboxylic acid anion and a steroid acid anion. It is a conjugate base of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid.
10256384	-2.5109358 12.236359 -12.500294 -0.9464781 -6.7201157 -2.1778665 -6.819847 -0.17010215 -0.69042486 2.240246 -0.91786057 -12.680237 -0.44859925 18.386715 -1.1470028 -6.5336156 1.6733961 0.3600597 -14.640091 4.0977387 -9.014964 -6.067692 -3.9646318 -6.386259 -10.158034 1.6970419 -2.854816 9.47546 -4.38657 -5.9567075 1.2941883 1.7252018 2.2407365 11.997314 12.556588 5.8348536 -2.7358534 -2.64804 -6.983374 -2.488918 6.2572155 2.3871858 -4.753724 -6.919244 -7.0308495 -8.514394 9.251257 -1.376213 3.9511938 5.588771 9.500967 -0.54521394 7.8085017 10.022872 1.1840528 1.0860419 1.6013865 -5.9502907 -4.3333135 -1.8359846 -1.3782352 -7.9522953 1.513875 9.829404 -7.3435373 -0.2249004 7.5254273 11.610829 -2.0859883 0.2844594 -0.5420921 8.580804 -14.651412 -10.386728 -2.1964402 -5.058348 -12.1226635 15.244737 12.472447 13.708846 1.7343676 -5.1705227 5.036768 9.105755 -0.26060468 0.392092 4.1797905 0.5447081 15.650891 -10.704805 -9.767014 -9.7459135 -0.14600964 0.9011397 -4.7165093 10.388599 1.5535059 5.4648056 -1.0666541 2.3873181 -2.0010772 -16.124733 -12.063194 -2.5115268 11.786845 -0.5641315 0.20512344 -1.5448356 -1.7982105 5.155341 -6.2195935 -8.407102 -14.847223 -5.7027206 10.733055 -3.9341192 4.90389 0.008009627 5.1783895 13.487695 7.7838426 -4.256212 -11.380714 -0.91418934 11.66705 -13.979568 21.688713 4.9175215 -1.452429 10.420781 12.298731 -5.1703553 -13.424956 2.8244252 19.2989 -0.09440532 3.9026728 1.9098083 8.070208 10.795696 -8.534715 -6.131132 -8.814288 9.828309 9.981215 -5.082422 -3.507875 6.1683064 -13.2094 -3.3387628 3.3712735 -5.2432995 -27.023197 6.9350677 0.37044698 -10.388545 9.021644 5.032954 2.4700327 -15.537464 1.3430207 2.4186995 -13.704438 -4.83169 4.6225452 -4.0096216 14.10584 7.698167 2.087205 -6.363892 -4.8572106 2.9265883 9.046055 -2.59008 -2.6339183 -9.317404 4.924266 10.371112 -2.2394028 2.6999588 2.1371799 0.13810496 -3.2201927 -7.1571665 8.047945 -6.5815406 -4.8527093 11.064439 6.478886 -0.89437985 12.316732 4.492498 1.0760564 -4.7289577 -1.4474812 -5.088305 3.410345 -1.4484793 -0.23162466 -0.78009796 2.3937302 -9.465663 4.137671 11.218449 -1.3990964 5.2435036 1.187289 -9.10737 7.688632 -0.028791398 6.095903 6.534255 4.5512214 5.9947543 7.1961226 8.692191 4.466407 5.4446344 -5.7066836 -2.5737708 2.4497585 -23.511286 -5.401359 -5.1445866 -13.752438 -3.4422238 8.343924 -8.469158 0.24304351 -3.492252 1.2421033 8.5502205 6.415879 -7.1246123 4.259206 -3.236673 3.5751686 1.7185144 8.614715 -3.383267 0.33635083 -9.290089 -3.0961032 0.103859834 0.5075705 -3.0054142 3.8623798 -0.19418406 -1.4048852 -1.5994468 10.22815 3.9181147 1.5938817 4.452936 -4.5021777 4.540807 6.712047 -3.8152552 0.25334477 -6.147896 -2.0378034 -3.7425954 -15.4436035 9.112789 -8.547012 5.076593 -2.0006073 3.3280873 1.4155663 9.341738 0.5119704 -4.1992226 -1.5758659 6.7574615 11.928076 -7.3279085 10.699212 5.918953 -1.0047685 -7.378718 -13.752622 -4.553572 -3.360188 12.617776 8.301877 -6.2338414 -4.9008827 0.85017097 10.045164 -1.9081054 -0.47014636 -2.5644886 14.381627 -9.482235 -1.7849894 -12.588639 0.6822792 1.5505033 -5.797023 1.8638921	Bistratamide G is a homodetic cyclic peptide that consists of L-valine as the amino acid residue. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
2966	1.52337 5.3189425 -3.1424673 -2.1805131 -0.08387363 -4.5995107 -7.3724895 1.7633028 -4.432887 3.3388274 4.0640783 -4.6454825 -0.68205935 3.4193442 1.2114699 -1.2078938 2.8406842 0.7813584 -3.643848 3.1366904 -3.231436 2.4410684 -3.4192817 -4.053729 0.5400578 0.62788355 -0.42004952 5.8513527 -1.5167991 -2.3376307 0.0070557 -0.31579468 0.92558396 2.570855 0.97025067 0.18714997 1.3434285 1.2572296 -0.43298107 -0.55796677 -3.5414689 0.63272864 1.5455956 -1.1080568 -1.7390351 -1.7119702 2.816652 -3.6580594 -1.6743315 0.3372759 2.3690681 -0.58409023 0.68632334 -0.13377912 -2.197813 0.20683794 -1.5915617 -2.2384055 -3.2015316 -1.4268094 1.274721 0.4063837 -0.83203256 0.7374338 -0.871895 1.361903 -0.99749446 0.6572428 -1.75298 1.7253726 0.6220714 3.2149012 -1.4345739 -0.9253186 0.09281315 -1.944978 -1.4038031 3.004505 4.3939233 4.9806814 -0.3310144 -2.7131958 -2.3157005 3.095258 0.7607343 -3.1312518 0.9107635 -1.6902666 5.8884845 -2.455328 -0.10915059 -3.259491 -1.995262 0.7703194 -1.5046387 1.7703758 -3.3621013 -2.0105014 -3.8040872 0.85529137 -0.42893252 -3.146163 -3.3222904 -0.7328785 2.6384501 0.44285798 -0.21312732 -2.682492 -0.6600435 2.8079882 -1.0172397 -1.7139668 -0.99756384 -0.27585602 6.2191176 -3.5506082 2.3304765 1.846248 0.6314242 4.0734477 0.23780489 -1.1400021 -1.3626428 1.7176211 3.6080594 -4.2356057 3.9574862 4.3929234 0.94544166 2.604299 4.2083383 -0.2114276 -5.348678 2.6287518 3.737803 1.0536608 -0.41999564 -0.40644422 0.95507073 2.7003417 -1.7379168 -1.0225658 2.4458156 2.862886 3.135683 -2.0888464 -2.946286 2.7515173 -3.5477817 1.7044787 3.2548742 -2.7086675 -2.7644832 -0.13950951 -1.571662 -0.79350907 1.8083003 -0.12039459 1.2403182 -3.5338018 -1.9120377 -1.9983616 -3.5752182 -2.5675743 0.874435 -3.4271715 5.342785 2.1209798 -1.0813979 -1.8275576 -3.0318322 -1.8447723 3.133129 -0.49245727 1.8887901 -1.1765723 -0.33291632 1.3096101 -4.360206 -0.44786328 5.2415094 0.09884255 -2.6600404 -0.7154336 3.3089252 -0.01638399 -2.298164 0.50620466 -1.6410627 1.9631017 5.6356845 -1.0127589 0.83480173 -1.3510025 -4.8634796 0.14668362 2.5119195 0.008598633 0.51998305 0.7853809 3.645015 -4.763505 1.0092596 0.9294671 2.074585 1.7401212 2.1662378 -0.9309694 1.8970246 2.8070242 -0.48397714 3.5815732 0.9821911 1.075448 4.297006 1.0723712 -0.1294649 -0.2494171 -2.4969027 -0.26909614 4.167154 -5.5137043 -2.962441 -2.9953916 -3.7824292 -0.32455653 1.4540434 -2.71378 -0.82999545 -0.42582867 0.4716215 2.538156 0.13775313 -0.10544589 0.16732624 2.001273 -0.88421655 0.9690486 0.5323256 -1.1712375 0.34035516 -4.3349123 -4.2894607 0.81096524 -3.4771416 -1.8173641 2.5696502 1.1881927 -2.262662 1.4100442 3.6349478 3.5793438 3.8775406 0.60134006 -2.1266687 1.7591875 2.8345466 -3.8464017 0.87690675 -4.1110296 -1.8452305 -1.5941492 -2.900932 1.483039 -4.4922295 -1.5035706 -1.3339257 2.0669372 1.615516 2.4220333 -1.3549384 -0.7689473 0.6885345 4.6595583 4.927047 -3.4081028 0.49624088 0.6961114 -3.8146129 -1.9954898 -4.651554 -3.5749912 -3.2916698 1.1283927 1.2545264 -3.3031948 1.0842326 -0.56978804 1.6490101 -0.83051705 0.9129937 -1.1071396 3.655436 -1.3783517 0.80794287 -4.350286 1.1937796 0.10801544 1.3060144 3.335908	Debrisoquin is a member of isoquinolines and a carboxamidine. It has a role as an antihypertensive agent, an adrenergic agent, a sympatholytic agent and a human metabolite.
70680377	3.6787908 8.549637 3.2690074 -16.435017 1.9867349 -12.168507 -4.9103746 10.475092 -11.39526 6.086798 11.136287 -17.9607 1.070507 -5.0930476 -3.3718345 -6.963047 -4.3192973 8.615441 -19.19777 -0.07850113 -13.076292 -8.241285 -1.2369618 -25.435898 -6.4236603 14.778841 3.4835994 16.722431 -11.18058 -9.589764 4.059498 -10.2093315 -3.3105972 11.6305275 14.977124 12.665852 -10.22054 24.512594 -7.0408707 14.471153 -3.4611242 -18.478443 -2.0904768 -3.6514556 -19.880085 -1.0401627 -4.9838767 7.4035654 -1.8721057 14.780996 13.769437 8.09238 11.033797 10.289249 9.607709 -13.610559 4.8107986 0.01829034 1.440095 -7.594353 -4.5036907 -22.15362 5.386869 24.164658 10.169077 1.7694999 1.2504194 -1.3889217 3.8911362 -5.2737675 -0.647136 -1.2898772 -9.853386 10.309839 -5.5342207 1.5455909 -3.4716897 10.836086 3.2764378 4.6384172 -15.29098 -2.371926 1.2723011 14.358758 5.3812585 -3.2086682 7.256687 5.924784 25.323286 -10.405269 4.3004813 9.998244 9.423875 -3.1789858 1.9241076 0.45089546 0.27464575 1.6465365 6.6843233 15.907508 11.232649 9.173829 -9.959712 -3.0155668 -13.846488 8.298634 -0.3603025 7.095571 6.8241076 16.921509 -11.089305 7.5953045 -16.266022 -3.4014988 3.3020508 -3.7872164 -4.8016615 9.529914 11.952327 20.352732 22.212963 9.291851 -13.671473 0.79179347 7.8117847 -28.43616 14.699646 23.113214 0.1711295 10.252629 23.97526 -12.291363 -8.75947 8.134588 13.354346 -7.3146763 7.148319 4.5562186 27.07853 -2.9995308 -13.826709 1.5647769 2.7596796 11.259771 21.690033 -30.688057 -9.852607 19.981152 -16.63605 1.2381946 5.294715 -1.9260522 -14.1430855 7.966085 -9.165963 5.179012 10.087793 19.928442 27.07291 -1.3905423 -17.559772 4.935519 -9.982806 -15.722364 14.266943 3.345189 12.773799 15.961954 -7.846184 13.007896 4.6676893 19.709822 -3.1836672 0.60518056 -6.2634 -3.00292 27.402199 13.22396 -26.656645 -29.002537 2.664911 2.5850365 -10.280089 4.0629783 14.617112 9.482922 -3.7420485 0.9515457 12.125297 19.662071 6.0726237 24.688307 -6.2156324 -3.6686392 -0.07002357 3.411718 2.4018743 13.176209 10.49267 2.523057 -10.523795 -1.2588018 6.8783813 6.7265754 4.6490774 -15.355167 1.7821074 -0.04998496 2.6181045 0.5771174 -5.226869 -2.508624 8.679295 -16.939411 -1.1087072 -0.24291188 -13.36108 -2.4938662 16.142332 -8.000688 -6.636427 11.031177 -8.437309 8.851616 -34.60566 4.194716 -10.938028 1.6925027 -14.043695 17.739439 0.19013382 4.1402426 -11.232202 -8.158591 3.8997707 -1.9506439 19.63302 0.85676754 -9.450611 0.89805245 -3.034562 -5.8341417 7.5691857 -5.857927 9.409773 8.559333 1.9595985 -6.1346874 -9.214271 15.116513 12.335194 -0.5096593 -1.8150644 7.2486463 2.186588 -7.7233105 12.1930895 -13.16682 -12.644271 -5.437899 3.6226776 -10.825403 -2.0002518 -7.371649 10.469218 1.2206609 4.2467175 -10.360985 15.718033 -7.3871174 -8.791211 -8.853394 -1.1389222 4.0423326 4.2825375 21.312025 -6.6902413 -5.981228 13.576502 -8.384976 -11.609849 -0.13306147 -6.0279846 -1.3755219 19.279955 7.993927 0.4836799 0.24488741 13.64197 11.667526 15.936046 4.956733 12.693796 -3.8255856 4.341992 -15.4572 8.775434 -0.63617134 8.374286 8.903727	N-(2-hydroxyhexacosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
6420174	1.7309053 23.49317 -3.3067906 -2.6301472 1.4908233 -25.308327 -9.7211895 14.462889 11.393665 5.333121 15.014643 -22.78407 -5.1015334 26.65955 8.473067 -3.9787838 6.6293764 -1.5049344 -38.50588 15.399532 -18.43649 -14.556726 -16.33181 -10.302107 -13.069282 1.9952828 -2.5744584 16.65571 -5.2956033 -17.70091 1.538459 -0.66826844 6.1799426 14.916203 18.091553 8.634324 1.9043715 13.171955 -1.52551 -6.249445 -7.832284 4.066536 -1.7383415 -10.902354 -12.48814 2.1858795 10.956247 0.5648204 2.4480076 9.805614 16.86994 -4.88394 9.494239 10.946593 9.354054 -4.7681847 -2.7965107 -5.50521 -12.348866 -10.20581 -0.38016495 -5.804992 7.967744 9.671223 -11.303265 0.2603171 3.2383122 7.0207787 1.0992627 3.5879965 5.560721 5.0562973 -13.4490385 0.5762036 -4.871235 -1.1632619 -17.030415 17.409384 13.921209 14.446142 -1.9238068 -12.163841 5.22324 10.495279 -2.6506736 -3.167557 13.334122 6.0526795 17.655874 -14.157471 -6.3422766 -8.043137 3.9105654 -0.666866 -3.5242252 7.8677645 10.685973 -1.7567629 -2.3817494 2.4468737 2.500714 -2.0256977 -19.406984 -0.47381902 8.793773 -5.1380205 4.442023 -0.84164625 2.4927838 14.031027 -13.650648 -4.696533 -6.574552 -7.362317 20.57627 -5.2554274 -0.53058255 2.584547 13.910137 16.242153 15.152124 0.38983554 -30.394579 -3.7602267 13.97783 -17.991589 29.78974 13.114353 -4.0904937 16.763542 10.366676 3.2696834 -22.076897 15.383099 32.43851 2.2015746 10.815233 -1.9871482 23.28081 21.15897 -2.6254234 -6.211184 2.7312772 12.460819 29.67106 -13.564868 -8.350271 25.133434 -19.196684 1.8770272 18.647217 -0.3479988 -33.46568 -0.44997883 -4.752243 3.8016431 22.019047 15.571587 14.741501 -13.1549 -8.167558 -0.443817 -27.115925 -6.6295547 8.425438 -14.974039 34.192593 8.5661955 -8.879457 -2.1575968 4.7900443 4.2740455 19.029892 -11.146687 1.8908889 -3.3520343 18.738407 9.422702 3.912207 3.9737763 -2.4803345 0.7093142 -7.206546 -4.472824 14.599855 -4.7670083 -2.1780944 1.8483346 1.8682367 -4.2083645 20.3205 8.208998 2.1729295 -3.9638247 -6.23203 4.270712 0.13845295 -8.231564 -5.7398944 -3.8015225 1.0212051 -11.609344 12.282357 12.747788 8.515081 8.292057 -0.9276654 -11.149153 12.658193 11.815393 6.809295 9.382084 0.12937894 13.845172 2.0089355 10.980613 2.0985024 11.696733 3.5351129 -6.426644 -2.3305435 -23.796774 -10.496854 1.507168 -16.119087 -12.848925 -0.010291398 -8.053443 4.112698 -7.0234823 1.7305202 17.683224 0.30528566 -0.6799426 -2.6169834 -3.8365898 11.817613 1.5796205 -4.3333855 -6.2299776 4.097628 -15.731513 -9.819195 -2.7779362 9.894127 -1.3973722 5.414649 -5.1449013 -4.5309606 -0.181215 12.24374 12.585911 10.872107 4.7680583 -2.773753 7.085766 0.85028315 -19.238281 -6.560576 -5.9889517 -0.82873344 -8.1974 -6.058757 6.681815 -5.1303244 -2.2904162 3.6100583 1.0453836 2.841658 0.11352626 5.0780835 3.202148 1.2666079 0.89133567 27.083473 5.5266685 4.688567 -8.055 1.5912132 0.6929027 -2.4226315 -10.423407 -7.0224996 6.532849 16.20619 -15.2288265 -2.6000335 -4.095203 13.012206 -2.2221262 6.3601637 -5.332524 22.293888 -16.26517 2.2869582 -14.0423565 -7.056018 4.5923934 4.415605 6.595532	N(5)-sulfo-FADH2 is a flavin adenine dinucleotide that is FADH2 bearing an N-sulfo substituent at position 5 of the flavin ring system.. It is a member of sulfamic acids and a flavin adenine dinucleotide. It derives from a FADH2.
11966273	6.0666456 19.717188 3.3001184 -6.200959 1.9042069 -25.550005 -2.2870126 14.712251 5.145014 14.938079 18.691769 -13.445797 1.6203021 9.923441 7.856428 -8.831747 12.20429 -2.2993796 -35.98149 16.04753 -19.821438 -19.028141 -18.565807 -19.11265 -19.653267 4.603404 6.8088884 22.938349 -8.254185 -15.847891 -1.1974124 1.1480619 5.575188 19.178299 22.1891 9.67341 6.8476043 17.079353 2.3361 3.4328284 -11.4916725 3.763714 -5.539722 -10.248583 -18.712334 0.85199493 9.023378 -1.4226251 -2.90982 10.122997 21.658554 -1.2434074 11.922546 11.766755 18.865103 -1.4139607 1.4962368 -0.39508203 -7.323315 -14.8492985 6.2748575 -11.302084 12.422029 18.903383 -8.702489 0.10071978 8.075733 3.0830352 7.2730327 2.2904832 1.9562582 10.9979515 -24.801315 9.363894 -1.3012258 2.450972 -22.783422 10.634443 7.5029783 7.860653 -9.592408 -9.101923 -1.108705 11.642307 3.440532 -5.189587 9.106738 4.884289 17.219675 -10.393793 -5.167257 -4.1839566 8.874113 6.665769 -6.957629 0.19225073 16.205448 -3.573858 4.6531906 2.3896813 11.712899 7.154997 -11.184551 -3.0864651 -0.331245 -2.4009066 -0.76768076 0.3950895 7.7474794 23.247759 -18.604176 -5.9040875 -15.1198845 -6.117908 12.042819 -3.4934528 -4.2706695 4.737993 13.270237 15.478483 15.782634 -2.103885 -21.326012 -1.2098106 10.8610115 -23.50419 31.069052 16.728148 -6.012305 22.689325 12.335749 -0.01867497 -21.65847 20.527199 27.21417 0.51303136 6.7806134 0.38340563 30.231207 18.702976 -2.2183006 -5.3322663 4.6913295 18.30448 29.441673 -28.06393 -9.867768 27.249893 -23.960283 3.840636 14.339278 -1.719434 -25.517097 6.723018 -5.840732 5.052877 18.427813 21.272167 25.38122 -14.453098 -15.289489 2.395955 -21.195448 -10.337672 7.0020504 -11.557759 33.217392 15.63466 -17.947151 -3.5208294 7.0741234 14.681077 12.305958 -4.856725 1.4449185 -7.4645443 26.658087 11.289898 -1.9274427 -2.41021 3.7232363 -5.6883945 -9.638553 -1.221234 15.062646 1.7709079 -5.074152 -4.012245 1.1004801 -3.0025303 17.480799 11.907921 6.7798686 -6.3911657 -1.2010001 9.7565775 6.3708234 -6.71433 -1.4501132 -0.9484782 -7.2723475 -9.053518 12.451994 16.862486 0.19723205 3.6185987 3.2998369 -6.004545 13.345009 12.577069 5.5545793 6.653878 1.0904008 3.7099955 5.1832395 12.590001 -5.8931503 8.532352 13.541785 1.4336652 -1.8587497 -7.61152 -10.045896 8.692327 -17.358704 -8.395359 -6.2502804 3.7986908 2.7684758 -1.2366161 1.1137236 15.687544 -7.1468225 -5.58288 -1.0355713 0.97385544 15.298257 -4.5964246 -5.724278 -7.7714114 6.171525 1.3753412 -1.7406774 -5.680124 10.6484785 -1.6126255 1.00765 -8.831581 -6.3884463 -1.9859053 14.824428 9.849981 6.9609723 2.0778992 -3.7302496 7.7375026 5.326553 -20.651844 -4.457394 -3.0568247 -4.5442605 -9.431596 -6.648755 -3.4701896 4.097248 -2.9060335 12.39649 3.7104485 9.573102 -7.512891 -0.7907641 5.2140203 14.460611 -0.2687842 21.866398 4.4187517 -4.93182 -10.306061 -0.9961667 2.1348212 -2.5684428 -3.249798 -9.755142 1.6671526 11.610707 -10.635138 -1.5269972 -6.3152814 9.787456 -3.338386 16.457535 -5.4749312 16.176828 -7.2617345 1.3878503 -18.985191 -2.4520257 10.38758 8.03476 6.904075	3,4,4-trimethylhepta-2,5-dienoyl-CoA is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,4,4-trimethylhepta-2,5-dienoic acid. It is an unsaturated fatty acyl-CoA and a multi-methyl-branched fatty acyl-CoA. It derives from a coenzyme A.
25245586	4.0026035 8.707928 0.5984334 -2.2958407 2.4542165 -5.8508677 -3.3413708 6.867122 3.2291045 4.3413453 6.451668 -4.6503034 -0.5529759 6.514107 2.0088296 -4.5315866 0.73212916 0.4021866 -9.556605 3.1719604 -6.333764 -4.8970737 -6.19887 -2.5201156 -6.386655 1.1149209 -1.7044076 5.4876513 -3.2301018 -4.145963 -0.65591025 0.43446577 1.6203024 3.9592645 6.2214575 2.8832645 2.2162466 4.508221 -0.325329 -2.3411772 -4.121404 1.9632018 -1.1515766 -4.8335557 -5.4345984 0.82672554 5.4756055 -2.1789005 -0.4815637 -1.4876906 8.196706 -3.1252134 4.810783 3.4836729 4.8088136 -2.8911726 -0.2133006 -4.430576 -6.4686747 -4.3717623 1.0052041 -2.3617818 2.0512722 2.8906631 -0.22527272 0.8026538 0.61631787 0.15853801 2.1535065 1.0683297 0.57363474 2.4944346 -7.544755 -0.7253858 -1.3515342 1.7893957 -7.005284 3.1153889 3.4981143 2.9136152 0.046041273 -3.769403 0.5874319 -1.1073258 -2.6057518 1.3816462 5.803336 2.93145 5.1104603 -2.4295762 -3.7601979 -1.002722 2.0178504 -2.0685258 -4.1249743 1.6613691 6.3206353 -0.5978278 2.2652838 0.42207462 3.7789392 0.6116068 -4.3925557 -1.1620597 -2.0783956 -2.0667126 2.6803951 -3.2586641 3.9267848 4.9036107 -5.9333754 -2.3836343 -3.3574975 -2.0498188 8.333646 1.0353847 1.5951877 -2.0241323 4.990348 3.056666 7.6231585 -1.479492 -11.2627125 0.9968637 4.8706503 -7.1377344 10.119767 4.687025 1.3348593 6.469319 4.518204 1.6035042 -6.801288 4.2748256 8.612201 1.9702196 5.5471025 -0.49185678 8.074523 5.6082625 0.6239465 -1.7856063 -2.6030736 4.687631 7.046 -7.2710295 0.27289346 8.87922 -8.446135 1.3167413 6.1758723 1.3362975 -11.012035 -2.884113 -0.5823171 2.0314357 5.859434 6.7920504 4.4881487 -4.113639 -1.6842132 1.62492 -7.9758143 -3.3131363 3.2326143 -6.3904614 7.622805 2.4310355 -4.7030215 0.20484415 3.1858065 2.5377002 5.682777 -3.1580188 -0.44908622 -3.6962216 6.210442 1.8696921 6.398908 -0.81718314 -0.52096 0.5409756 -0.9801621 -4.1092215 3.040409 -1.1889212 -0.39732784 1.0700653 1.2776258 -0.8332651 6.0602446 5.157961 0.11643753 -0.6409385 -4.753599 -1.3195362 -0.3283623 -3.663587 -3.56356 -1.8208578 -3.6336405 -5.0635176 4.490574 6.3787885 2.0867279 3.9058542 -0.009106167 -0.6332041 8.22993 5.9854193 -0.9800317 2.5439692 0.9128839 3.9741516 -1.6538582 1.8187044 0.7957326 5.6580296 4.7390585 0.108031064 -1.6973364 -8.072511 -4.405479 1.9702655 -5.286826 -4.6979513 2.8606186 -4.349866 0.14351338 -3.572 -1.6098084 6.9114537 -0.17776501 -2.6100552 0.017550034 0.0397577 5.260108 -3.5607677 1.7922015 -0.29153058 3.3130682 -2.5546825 -1.370478 -3.2145975 4.9573126 -0.851584 1.9092895 1.1291715 2.2589605 -0.54462606 1.4434127 1.2126809 3.4863348 -0.65251756 -0.39389485 3.1950674 0.608652 -6.6910872 -0.6598363 -3.347269 0.17000683 -1.300944 -1.3598534 0.662698 1.6724828 -1.4875705 -2.1369498 0.96366024 -0.25440136 0.16898978 -0.14827347 4.3897467 5.6800723 -1.7989948 8.515487 -0.68664396 3.3630447 -5.7011414 -0.30438873 2.0277283 2.993745 -5.2179728 -5.047073 0.9249158 3.3501408 -5.2843137 2.5443096 -2.5097704 -0.030975167 -3.0062788 4.1486325 1.2521545 2.3167179 -3.6982684 1.9653921 -3.1983585 -2.9443583 5.0917253 -0.17832892 3.0509603	4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-) is trianion of 4-amino-2-methyl-5-diphosphooxymethylpyrimidine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-amino-2-methyl-5-diphosphooxymethylpyrimidine.
464205	0.24913877 8.880452 -0.24169478 -3.4509752 2.3393164 -7.6802864 -6.149632 6.846356 2.360626 4.020801 6.307775 -9.727789 -1.8738842 8.881085 2.7830138 -0.35804212 -0.26308104 -0.08479543 -13.143166 3.8462136 -8.133971 -2.4626372 -8.920194 -3.5304637 -5.300836 0.7126927 -3.4219496 7.118322 -0.035658628 -6.0524263 2.7661502 1.2691936 1.505107 2.724574 7.1992664 1.4374893 1.8099372 4.8765316 1.1499771 -3.5204105 -4.1243463 -0.7404251 -2.5697694 -3.6061924 -6.9072785 -0.10475461 4.0354176 -1.0363832 1.4458219 2.0824645 6.450881 -2.2254457 3.1510482 3.6782496 2.7362335 -3.400579 1.5969732 -3.7928035 -3.919769 -5.594811 -2.5001938 -4.146429 4.498485 5.0123563 -3.1488333 0.25667793 0.4615562 0.11094189 0.9297772 4.123591 -0.37092224 0.9837701 -6.8485827 0.4800768 -2.7216034 2.5312376 -4.397141 6.20579 3.604368 4.318757 -0.9816854 -1.8859589 1.9093264 3.6832771 -2.1429825 0.017987654 5.6722784 2.1136472 7.662809 -6.1279793 -3.0774293 -4.442171 2.3803296 -2.185302 -2.190892 1.7936703 2.2371519 -1.3247098 0.8192664 0.3458963 1.5879806 0.7501559 -5.077883 -0.4831491 -0.07868445 -2.4726162 3.0367398 0.56859285 0.9786345 6.433387 -5.4281344 -3.117345 -4.45971 -2.4308012 7.084683 -0.9839334 1.3453141 1.9550097 5.9766955 5.0269575 6.6391654 -1.2038288 -12.283031 1.7787968 3.7874756 -4.6379747 12.455887 5.4287863 -0.7570825 4.1421576 4.5281854 1.1518371 -7.791459 6.1009645 10.559729 1.0236329 2.0794396 -0.9495323 9.656623 5.656922 1.0536861 -0.75164956 0.98300046 4.875843 7.494786 -7.7176266 -2.8888376 9.886129 -9.400659 1.0890203 7.6131277 -0.5232258 -11.889764 0.6704025 -2.4767308 0.98106265 7.952885 6.7649746 6.1524796 -4.9635835 -0.3288781 -1.1073024 -9.853793 -4.610023 1.1936077 -7.5662 12.594834 3.3216238 -0.3237664 0.08168654 1.5651598 -1.7456892 7.167453 -3.9598384 2.4115841 -2.8187993 4.1410136 -2.2028587 1.3278182 0.20575592 0.18444832 -1.9464121 0.7857189 -3.4268417 8.656418 0.047428444 -0.42633718 1.339765 -1.1010436 -2.5673552 9.686643 2.602057 -0.8401154 -3.501093 -3.469862 -0.55593634 -2.7961757 -3.451976 -1.3851099 -2.1838794 0.8650925 -3.0289207 4.714838 4.7577014 2.1142044 2.886607 1.4852647 -4.581051 6.3521132 4.3132935 0.886801 3.5923421 1.85432 7.565358 -0.004174255 4.6767955 1.8861331 6.6908307 1.9432206 -0.87290215 -0.35169885 -12.24138 -4.4810057 1.3081136 -6.556349 -2.8135662 1.1236663 -3.8342774 0.49747783 -4.3189564 -0.5541601 5.915824 -2.0911846 -0.9493857 0.35757798 0.82044697 5.3841643 -0.3656948 0.72682494 -0.9989579 1.1571404 -3.6570013 -3.0929663 -0.63629425 4.550298 -0.3462335 -0.031777892 -1.9276109 -1.181378 -2.7486339 4.703117 2.223114 5.5024176 -0.381464 -0.7380177 2.3304253 -0.8575598 -7.7224827 -1.4531158 -2.2110405 -1.0860094 -1.502113 -0.64358854 3.6884418 1.4999435 -0.09690106 0.33025426 -0.10310756 -1.3002458 1.0006337 0.37059224 2.4409535 3.11788 -1.2105846 11.26248 0.12474774 3.083802 -4.3669662 -2.3463042 0.48595625 1.9637463 -3.9935234 -1.2577553 0.55363977 2.772483 -4.167115 0.8292307 -3.816143 -0.6298671 -3.9494174 3.4033697 0.08292207 3.2821493 -6.5155125 0.31505322 -4.966556 -2.161598 3.4039326 -0.34489924 0.6147537	Tenofovir (anhydrous) is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a [(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(isopropyloxycarbonyloxymethyl) ester (disoproxil ester) prodrug is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug and a drug metabolite. It is a member of phosphonic acids and a nucleoside analogue. It is a conjugate acid of a tenofovir(1-).
86583338	0.67248166 3.9809513 -1.7595948 -3.1996264 -1.5323212 -6.399206 -1.6392558 1.1468309 -0.9128683 1.0246274 2.8182402 -5.5802794 -0.81434095 2.7265222 -1.564843 -1.7449739 1.8418428 -1.5622764 -8.57415 5.021525 -5.755802 -5.5606213 -5.0491858 -3.3183408 -4.3358665 1.7134049 1.6803012 5.2632723 -0.8246871 -4.3209457 1.8444386 -2.4992158 1.2253644 5.4921227 5.98681 1.4952567 -1.1617305 3.1693854 -1.3370961 3.9723678 -4.1319637 0.6848911 0.61516595 -0.08565472 -5.003003 -2.1501293 1.3627369 0.12331565 -1.6835518 5.0202165 4.954864 0.42872256 0.7260588 2.1634517 3.8394177 1.5253718 1.5930629 1.5912763 -1.2952948 -1.385812 -0.49095103 -3.4603188 2.1588001 5.3730326 -4.1376114 1.8459392 4.782458 4.4091916 0.54578424 -1.4166272 0.26764858 3.8939757 -3.809345 -0.92276645 0.2473243 -2.2256162 -4.125824 2.993031 1.6606466 5.0410476 -6.1481667 -3.4685307 -1.4605466 4.2500067 3.4016278 -4.120141 0.4142704 1.1594819 6.115982 -2.5265028 0.092353255 -0.029983759 -1.8191204 3.0095482 -2.8821487 2.2001877 -0.08046331 -0.3758843 -3.1159344 -0.45064807 2.238858 -1.2234017 -5.0191603 -2.1348805 3.3017912 -1.0710514 -2.6018755 -1.0761827 -2.3099728 3.5644457 -3.8316352 -3.052061 -1.8201213 1.0529836 4.0045524 -2.7104468 0.66713583 2.4316742 4.3799973 4.217166 2.1016119 0.5604169 -5.170161 -1.8045225 4.1759863 -7.4259305 8.872212 6.4815373 -2.2483914 2.8145156 6.2409415 1.8208864 -6.7557025 5.1787558 7.665003 0.2361512 1.4571196 1.1924825 7.978923 2.8371506 -0.64501715 -2.4929 0.8169614 4.9447784 6.221025 -4.8485336 -2.312272 5.1846004 -4.5717454 -0.93964976 1.1904474 -0.4996459 -5.8658023 1.5695444 0.27991262 -0.59885967 6.7584796 2.3477263 4.3290606 -3.4732447 -7.325261 0.957134 -4.479769 -4.4427137 -0.3801254 -5.4628835 9.617126 3.3547623 -3.462613 -1.680321 -2.7862508 3.9661806 2.8460515 0.21219763 -1.8283117 -2.3794024 6.288593 6.918623 -4.965985 -3.9897027 1.7281336 -0.09558517 -5.587329 1.566095 4.612412 0.7138289 -0.32358542 -0.5689308 3.6993046 2.8546472 5.06714 4.214393 3.3838377 -3.0444658 -1.886315 1.7738451 3.096651 1.1660697 1.2490929 -0.27244627 -1.712983 -2.654796 2.534842 5.135132 2.0107307 -0.10442954 3.1494405 0.3611254 2.2631316 3.2789416 2.1749349 -1.6994882 -0.6616861 -1.3330523 1.2262913 3.1317518 -2.2386992 -1.2231019 1.3389196 -0.34993196 0.8689302 -1.0957377 -3.8037853 3.3575547 -5.6827116 -1.9955508 -3.4962835 0.21414179 -4.588281 2.2940993 1.3179406 0.9858197 -2.2302454 -0.11759511 1.1260573 1.4839864 3.7597919 -0.059057087 -1.6892159 -1.7459941 -0.49233937 -2.2644742 -2.4247823 0.02355548 2.2118647 -2.44601 -0.094153516 -0.5090105 -3.1530938 -1.2204936 6.1105886 3.216163 -1.5928042 3.466162 -1.5633008 2.5326684 5.1544867 -4.6147757 0.36607707 1.232239 -1.8489509 -3.3428159 -1.2162247 0.03297314 -1.5093908 -1.1220955 2.6134174 1.2968317 5.0406537 -0.9523111 -1.2486166 -1.1114154 0.5841181 2.870661 6.932143 -0.4087271 0.7834886 -1.1061591 -2.0018063 -2.0459306 -6.2394505 -1.7883594 -0.8321766 3.1254063 5.0194755 -3.5836644 -2.7472816 -0.6492414 4.4966516 -0.015899573 4.597311 -2.9938097 7.3729033 -2.9949234 -1.4154365 -7.2377496 1.0820704 -2.1370604 1.5852398 3.5265791	Bacilysin is a non-ribosomally synthesised dipeptide that consists of L-alanyl and anticapsin units linked by a peptide bond. It has a role as a metabolite. It is a dipeptide, an epoxide, an alicyclic ketone and a peptide antibiotic. It is a tautomer of a bacilysin zwitterion.
67065305	3.6357179 8.188002 -4.4083776 -3.9144976 -2.6162958 -7.020867 -9.399906 0.7765848 -3.7927976 2.7011395 5.3905745 -5.3705955 -0.24725218 8.925443 0.14529443 -0.30538952 6.0232863 1.0172876 -6.8696055 6.499281 -5.6717253 -0.9894693 -4.1277895 -5.951882 -3.2303817 -1.7233033 0.013768017 10.23799 -1.3247435 -2.6992538 0.4133537 -0.09683887 2.296917 5.0198636 2.2889726 1.8412101 3.5409806 2.465492 -1.7324322 -0.51998377 -4.8288054 3.1866899 4.6873 -2.4227598 -1.2335323 -2.294976 7.502128 -6.6200666 -1.1525557 0.4569184 6.436147 -0.41845942 2.0069623 1.1847821 -2.7687657 1.9383607 -0.7211156 -2.6146097 -4.577327 -1.9364117 0.20193589 -1.0956976 -0.65033185 5.099921 -2.8213832 3.143223 0.36564752 0.76090324 0.2935722 2.3748085 -0.15998386 6.940734 -2.5285077 -2.0541856 -1.2429242 -4.4727955 -4.69243 7.628867 10.027413 7.506532 -1.2519101 -4.3516273 -0.9198343 4.634189 1.9136815 -6.7627106 2.4729 -1.8565342 14.3709 -3.8871517 -3.0333457 -7.556311 -3.3913965 3.1567693 -3.7425659 5.332363 -1.218837 -1.9205444 -5.981496 1.0763955 2.2977438 -9.275781 -7.2339745 -3.4659927 2.6931098 1.6092304 -3.983964 -5.133751 -2.4069421 5.2666306 -2.5738125 -3.7665124 -1.6600214 -0.5486441 7.663303 -6.366935 1.2659329 3.5737574 2.0944808 6.3269567 0.9701659 -2.371133 -4.081458 -0.19720644 7.1828213 -8.952298 10.510024 7.6545086 -0.37902844 4.859463 6.6979613 0.29823798 -13.482865 4.883638 10.799446 2.8353832 0.64409274 -1.3482196 3.4430077 5.6336007 -4.625507 0.018738933 0.49228603 5.3157606 6.2671595 -7.880876 -4.1735907 5.1772776 -5.3370595 2.3853865 3.2233949 -4.3686085 -7.7277455 1.9007821 -0.02225484 -2.211215 5.503924 1.7608504 1.5132084 -6.800831 -4.517428 -0.75649565 -7.9836144 -4.7553678 -2.7410977 -7.016683 11.243745 3.8918023 -2.387575 -3.1295729 -4.168821 -0.727594 8.067507 0.61808795 2.232974 -4.0228543 2.6065035 4.6664386 -6.472132 0.50922483 7.8645506 1.6329849 -6.143976 -2.2018993 5.67104 -0.62743205 -5.9720836 3.7040102 -1.2548052 2.699166 10.930977 1.0381118 3.6953766 -4.801116 -4.2292986 -2.4818296 4.8238845 -0.675889 -1.3213652 1.3357265 4.906333 -5.9710555 3.0826526 2.83498 2.7629147 3.8935297 1.6662037 -1.2307782 4.833461 5.786984 0.23394792 4.3644915 1.4013056 2.6638901 7.0650043 3.2671723 -1.8555306 -0.7902756 -3.7903628 0.3267979 6.9694233 -6.970144 -6.0058255 -5.053108 -6.314052 -1.5908543 4.5318375 -2.5487216 -0.3032001 -0.46902522 3.1049693 6.820793 3.1248937 -2.4910595 1.2036717 3.8224726 -3.256868 2.9451008 1.2449815 -1.2493865 -0.266334 -7.1046534 -5.286963 2.3822858 -3.5861049 -2.7172906 3.7632155 4.932536 -5.578111 0.72469646 3.9822946 7.241727 6.0625153 -0.4550771 -6.760446 1.1619639 5.0762024 -4.07245 3.7922099 -5.417611 -3.1743898 -1.834567 -5.0732265 2.051897 -9.461095 -2.3375823 -2.6411092 0.49504817 3.5953803 3.7945027 1.2368429 -2.333151 0.270358 9.569214 11.112924 -7.569139 0.2831276 0.8060186 -5.7349815 -3.916411 -11.654192 -5.272667 -6.034868 5.1745033 1.7018536 -5.1656775 0.67356247 -0.84507763 3.5192444 -0.06867249 3.4545627 -0.48323953 8.612995 -4.439107 0.9530418 -9.46447 0.35785216 0.53308296 1.1342827 4.212948	(S)-prasugrel hydrochloride is a hydrochloride obtained by reaction of (S)-prasugrel with one equivalent of hydrochloric acid (the racemic salt is a cardiovascular drug). It contains a (S)-prasugrel(1+). It is an enantiomer of a (R)-prasugrel hydrochloride.
24755550	-3.3994555 6.1243443 -2.9063852 -2.009845 2.6974986 -7.556263 -9.396341 2.3571038 -4.8930645 3.5679271 9.14998 -5.8201637 0.023685642 9.556415 3.2841382 -2.1386344 2.891381 -1.7488048 -12.523076 7.390636 -11.028982 -0.33150482 2.4139702 -8.002436 -3.0269783 -1.9164952 -1.311946 7.444276 -1.4856246 -3.0815167 -3.8018546 1.7147923 4.019476 6.3588767 -2.1981702 4.295726 6.6313825 2.3712645 0.019681565 -2.3712687 -3.5908382 3.1349676 1.3564949 -3.9790854 -4.935208 -5.4861608 10.666623 -6.3308396 -1.1118286 3.0349293 8.310668 4.4674597 5.6438932 1.8358557 -2.8118935 1.9935497 -4.246405 -7.2059083 -7.533611 -1.0684067 1.2207674 1.1944411 -1.2993636 0.5861926 -2.4601912 2.5258007 0.26445973 -0.76323336 1.8320282 4.019343 -1.3173645 4.1292896 -0.9625161 2.4554443 -4.821331 -2.4054577 -5.1026387 7.990003 8.674538 5.94943 6.8161197 -3.8527465 1.4435354 -1.5929399 -1.3044133 -3.0573177 0.3648506 -0.90188 10.877742 -1.2524772 -5.550232 -12.639742 0.009822224 1.7683094 1.6784652 1.6409872 4.678072 -2.7567606 -7.0894275 3.441324 -2.8961453 -3.1906693 -3.4690547 -1.6089453 1.1483519 3.277517 0.7798159 -4.335571 1.5777979 3.904961 -6.1410246 -4.0546103 -3.5797935 -3.6165018 3.534215 -4.0475345 0.96483856 2.22918 0.59939814 5.509265 4.3594794 -4.092278 -8.235983 -4.8274655 8.463627 -7.9023137 9.0754595 7.320878 0.6462604 2.352681 6.8125606 -2.120184 -10.0963125 3.9732075 7.43554 6.156936 -1.2336626 -7.93968 -0.5042022 4.620473 -3.2779799 1.8281726 0.9491721 6.9874268 13.972655 -8.907122 -3.8072548 3.9308877 -6.6928606 2.996934 10.250303 -8.236176 -9.625201 3.1320589 -2.6667864 -0.31183323 4.469293 1.8024051 0.8259113 -8.0987 0.98979056 -2.0315518 -5.8120127 0.22222394 3.3837152 -4.9882193 12.7397175 2.3638296 -4.4729424 -4.4575114 -0.075982735 -3.345406 10.089853 -1.273884 7.723449 -7.0048714 7.772145 -1.320849 -5.7651253 1.9568752 10.142248 3.4128487 -5.0172896 -2.3120992 7.332312 2.2555435 -9.528563 3.636166 -0.45448002 1.3185894 13.112217 -1.0223703 0.26336703 -5.8701777 -4.3195744 -4.7920485 4.370047 -0.962162 -2.8766766 0.8898035 2.0303066 -9.740283 3.5881357 4.0312834 0.8105966 3.4543633 -3.461805 -2.9879172 8.213526 5.693534 -5.02246 8.321835 2.1339533 6.080197 8.790092 4.6935115 -4.5379624 5.5916753 -4.773736 -3.4295824 5.364666 -12.85603 -9.596054 -6.519437 -8.977003 -1.1533439 7.238616 -1.6333015 3.8874738 -2.5952303 4.0448456 16.61327 3.6551352 -4.1042747 -3.261898 1.7955391 -2.9374268 3.4592736 1.7164026 -1.0814447 1.2390674 -5.4445963 -2.7945466 3.1881566 -2.2885044 -1.9446439 7.4878426 0.5894587 -8.197522 2.0104265 -0.15179396 9.038702 10.772221 -1.9537467 -9.655892 1.5365032 2.8997722 -7.483119 1.8422866 -6.698866 -3.3645074 -0.8429013 -5.98729 4.223448 -7.7551017 -4.2828665 -3.389836 1.4503604 0.9687511 6.0410533 3.9389515 -2.549302 3.6039724 9.400666 17.771843 -6.604491 4.8458524 4.479062 1.8391666 -2.9059296 -9.544411 -9.052364 -9.742693 9.837903 6.302556 -3.474664 4.451845 -5.3497705 4.1270046 0.70728964 4.319985 2.3717725 9.27499 -3.5881484 3.993313 -6.2743077 -0.024417028 4.857388 1.3919716 5.070921	2-phenoxy-6-quinolyl triflate is a member of the class of quinolines that is 2,6-dihydroxyquinoline in which the hydroxy group at position 2 has been converted to the corresponding phenyl ether while that at position 6 has been converted to the corresponding triflate ester. It is a member of quinolines and a triflate ester. It contains a triflate group.
54750158	-1.8930068 3.143264 -2.302706 -1.9366579 -0.20720942 -6.3443327 -3.8291626 3.233676 -1.2645452 1.6884171 4.157646 -5.188318 0.15865354 5.377331 3.6978922 -0.79445386 3.0697 0.29886132 -6.6237507 2.9976864 -3.4797468 -3.5625591 0.6696338 -5.1355815 1.6777797 -0.5689029 -0.51230836 4.6857758 -2.4478202 -2.9004383 -1.8220464 -1.5179448 3.6971738 2.6315606 -0.3624775 4.0521274 0.7518772 2.0550106 0.7851873 1.3258709 -1.7076625 2.0978174 0.13325366 -4.220297 0.761399 -0.07554893 5.5791574 -1.9216715 -0.89359444 2.9373443 4.1363816 -0.14907527 2.0387778 3.740197 -0.84445506 -0.6400811 -4.541266 -4.155364 -2.1735606 -0.2064388 -0.8351596 -0.80211276 -1.7099912 -0.6000794 -2.2365491 1.5127466 0.7802315 1.5386364 -1.7192484 2.4272082 2.1899478 0.19906312 -0.6736841 -0.06005141 -2.352202 -3.1242883 -3.837151 4.0968256 5.535098 5.2471704 1.5886908 -4.411796 -0.24869616 -0.62940323 -0.14043486 -0.9923879 -0.7299974 -0.2066792 4.139554 -1.0762376 -0.9010128 -4.087351 -0.5441333 0.7064448 1.0584466 0.92854095 1.2098505 -1.1652886 -5.6859174 0.152124 -1.2535288 -3.8880355 -5.0081816 -1.9736128 3.0687337 -0.5964202 -0.151431 -2.7064385 1.3735212 -0.4988137 -1.6978313 -1.8706865 -2.5784 -1.3758159 5.72834 -2.8526216 2.7457616 0.18001558 1.541769 5.245802 2.0641804 -0.9951313 -4.279752 -1.504218 5.510737 -3.1563916 2.7855546 4.683738 -1.1418074 0.8825918 2.971278 1.7885921 -6.1526875 0.08204205 5.679947 4.0244017 -2.1645432 -4.73201 2.8581479 4.6185126 -2.1428783 -1.0494777 -1.4859229 3.0906544 6.6890507 -5.0912657 -1.5586833 1.181801 -3.9080942 1.3680623 6.224527 -3.1123455 -8.952403 1.3142982 -0.81176853 0.8493997 4.517769 0.273234 -0.14776516 -4.680286 -1.3181379 -0.57475114 -1.0585756 -2.1007178 5.2260838 -3.456706 6.977739 2.3630316 -3.5771685 -2.9603684 -0.31168643 -0.29452628 4.858907 -1.3961855 1.4049574 -1.3005795 3.5843487 0.9614712 -2.4518719 0.6847476 5.12576 -2.2817953 -5.901333 -1.6445054 1.5398331 -1.015252 -5.0636363 1.977826 -1.0378276 0.55434865 5.4174623 -1.3355205 0.32889637 0.3198046 -5.43395 -0.91403335 4.15995 -1.0577149 -1.7193633 -1.9522164 -0.5848349 -6.5836864 0.78230673 2.7991323 -0.5521043 1.0831994 1.7080883 -1.5774063 5.2970095 2.3035836 -1.5968552 5.3109965 0.61714727 -0.24752036 4.6094384 0.103830665 -2.3239672 1.7187221 0.7641575 -2.407266 1.2256727 -4.7351923 -5.23353 -1.5805833 -4.7822094 0.10557411 4.5113006 -0.72992086 1.031728 -3.2500265 2.0625157 6.611282 1.1910771 -1.4215215 -2.4767528 -0.5074166 -1.851609 0.12681864 0.8886332 -1.1764061 1.0365795 -3.8307502 -3.1079118 0.7415118 0.025884718 -3.0189242 3.1075914 1.2881634 -2.8343325 1.3644756 2.759623 3.5614207 2.2856495 0.20377758 -3.488159 -0.29771587 2.5214744 -3.26065 1.547184 -5.114352 0.11843631 -3.3754582 -3.8196132 2.9188654 -5.4179883 -0.20647222 -0.811799 0.67353225 0.6302612 2.1976194 2.3841927 -0.6619337 1.2931471 7.978172 6.9105473 -2.180533 2.7608895 3.7855148 0.1800943 -0.31228212 -5.4805617 -4.9001036 -2.0369453 3.993602 3.0014791 -4.108047 2.8918374 -0.17997718 3.387551 0.5947477 2.068514 1.0217953 4.3317666 -2.0892267 1.6100821 -2.8522701 2.1473978 -0.56766295 2.6318774 3.5715919	1,4-dihydroxy-6-naphthoate is a monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-6-naphthoic acid, arising from deprotonation of the carboxy group. It is a conjugate base of a 1,4-dihydroxy-6-naphthoic acid.
3082163	6.220625 9.633727 4.4124904 -11.9963875 7.634222 -10.583648 -4.670626 11.162154 -8.287936 6.2325554 13.453622 -14.905557 2.9556556 -2.2090087 -2.6811147 -9.327968 -3.6956885 10.204899 -20.653893 -0.10827283 -10.403934 -8.940104 -0.34571707 -21.177649 -7.929642 13.955302 -1.0778011 17.39863 -11.675214 -12.824613 0.8886056 -10.222812 -3.360833 10.16545 13.789719 11.384462 -8.781255 28.912935 -2.987222 12.608933 -7.027359 -14.416299 -3.5559452 -7.249112 -20.859205 0.5337212 -1.0808606 4.3205547 -0.84138507 8.805498 16.37967 4.319075 12.300369 7.853164 12.456406 -14.784112 3.1218581 -3.814056 -2.476874 -7.441017 -2.675335 -20.390419 4.1959176 22.787487 9.900666 2.9750361 0.15809616 -4.178534 9.537719 -4.303141 -1.47494 -0.9273516 -10.8057375 12.588699 -2.8935914 2.4782214 -7.356061 10.901579 2.7366147 5.870313 -11.801279 -3.4451241 -0.690218 11.249027 3.0352259 -0.42680025 9.912921 8.511328 23.716524 -10.188653 2.2281504 11.559545 11.981311 -2.9490404 -1.9350451 0.003793925 8.566786 -1.5219548 12.522852 13.906049 11.476073 9.3907175 -7.7194686 -1.0015445 -20.664946 7.7583065 4.2096066 -2.874616 7.8515744 20.810814 -10.887857 7.8445997 -17.462034 -2.4724689 6.5428224 4.9941597 -3.3737555 6.048573 11.235113 15.250979 23.393312 4.896906 -15.898327 -0.8713746 7.6421437 -33.61717 18.28283 23.320435 4.3983846 15.36191 21.144945 -13.383038 -9.345777 9.612746 14.3985 -1.1471179 10.146122 6.2549076 26.93592 1.2780738 -12.982124 2.7622237 -0.58203137 8.337593 24.076889 -28.336956 -6.38064 23.470596 -16.491695 3.1266336 8.684285 1.3246908 -16.715307 3.858652 -10.885032 9.408554 11.231297 22.153587 30.128496 -2.3719711 -18.738565 6.6659026 -13.810859 -14.6941805 16.18719 -0.55242705 12.207319 19.325186 -10.834412 15.079338 13.090429 20.117535 -1.7332313 3.1243043 -4.7171555 -2.3271036 30.717941 9.831806 -20.934483 -24.555231 2.9120827 3.8278577 -10.223778 -2.0342615 13.638296 8.401644 -6.2301936 3.6734724 8.304465 15.408388 7.8104916 27.148863 -4.0570273 -2.200645 -1.6512223 0.3190924 2.0931346 13.567629 7.279115 3.4996426 -16.115862 -3.4188113 6.7025414 7.3972545 6.248749 -10.603409 1.8872079 0.66644776 1.9428685 4.9231896 -9.738371 -3.4507158 7.7163525 -15.911914 -2.7378151 0.77435404 -11.957533 -0.035742737 20.476849 -5.3349795 -6.8057957 10.976249 -11.236828 7.7829466 -33.237816 0.7959782 -10.342368 0.38923728 -9.799476 11.968183 3.8590987 7.1026173 -10.9647875 -11.793843 4.027858 2.1540327 23.623869 -0.5140316 -10.122995 1.6921799 -0.8340702 -3.5636804 7.424876 -7.0003843 7.8966136 4.8220534 4.4517703 -3.275461 -5.2017517 12.902206 8.925821 1.1222205 -0.3894964 1.3370774 2.667707 -3.6263654 9.954703 -14.895995 -11.913338 -8.939206 5.6629252 -10.97756 -0.2390607 -10.809861 16.058052 -1.0969585 0.2865009 -12.381431 13.883226 -6.840732 -10.435112 -5.310475 7.229138 3.9327843 5.7938623 22.009325 -7.446437 -12.110835 13.1446085 -7.6570935 -6.0858135 -4.9582963 -8.5861225 -3.861678 16.116356 6.802494 6.1932926 -4.6417274 10.300398 7.3629766 18.273891 6.551775 12.453103 -3.1174426 10.447568 -15.432123 4.9684277 2.9809551 8.813836 11.864054	1-stearoyl-2-myristoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are stearoyl and myristoyl respectively. It is a phosphatidylcholine 32:0 and a tetradecanoate ester. It derives from an octadecanoic acid.
11870241	7.2728233 5.55263 -0.5950614 -3.904655 -4.8634334 -7.873072 -4.6116695 0.5143458 1.9939507 9.619815 6.3968863 -7.304813 -2.2111032 9.034839 0.47103068 0.5519664 9.192294 -3.4534922 -10.649344 6.529006 -9.345846 -9.893152 -9.677579 -3.080352 -10.476599 4.2130795 3.1007636 16.351273 -0.6163992 -7.190675 0.56662905 1.2417552 -1.6744139 7.3905325 12.991386 -0.3454814 -2.2413127 5.629838 -5.7459893 2.3259897 -7.4514856 0.1294297 10.277363 0.06934057 -3.0632842 -1.4488776 3.3729339 -0.9681711 -2.329478 6.843589 6.1946406 -4.5086584 6.9778957 -1.1731364 4.5063753 5.5713253 1.5349205 6.710847 -1.9156944 -0.15243128 6.6892285 -8.371862 -2.401544 11.382452 -4.3304505 -2.8054419 3.6064973 4.775831 3.5721483 -6.116699 -4.764002 4.129582 -7.498517 -0.48530942 3.097616 -6.438225 -4.2105584 8.341848 3.2472923 3.778403 -4.4982166 -3.6306293 -1.8796476 7.438265 3.183725 -7.999918 5.808758 -2.5848663 11.536497 -4.8097415 4.431241 -0.98535913 -3.00167 2.3321035 -3.650468 5.317315 -0.2531791 0.7347322 -3.5341704 -2.848527 2.692434 -8.028419 -9.779368 -0.16461226 5.588648 5.065035 -9.000167 -7.1536393 -6.112285 9.05339 -9.687752 2.0882165 5.687117 0.1632041 7.805981 -6.750686 -0.01376009 0.24991873 6.8650007 7.8362474 5.509963 2.396844 -5.443538 -3.1023571 5.9360404 -12.086088 10.639114 5.6214437 -6.397996 7.603039 4.5967007 1.442363 -10.840743 2.7117827 8.489295 1.9762511 7.12279 3.3994439 10.720969 7.3902664 -7.1132164 1.8194126 1.5160756 5.804802 2.5115418 -5.401781 -6.6925373 7.4342875 -5.7556763 1.3368118 -2.7256093 -0.8662939 -7.564534 1.3376085 4.9652267 -2.4840949 8.770664 5.4375167 8.108902 -3.270222 -10.565824 2.0825083 -7.3092027 -5.2546206 -11.560212 -4.299615 10.262403 3.3354986 -6.6570797 -1.972846 -1.1941415 4.864599 1.5766633 2.2312944 -2.9639893 -3.4219444 2.5383422 10.961787 -2.752993 0.38798583 -1.897467 6.421673 -7.511574 1.3789581 5.8017383 0.15343636 -0.2693242 -2.054785 3.6833715 4.7612224 8.427329 9.493009 4.8651853 -6.8411984 1.2921493 4.1139174 6.577237 2.1915133 3.1266863 3.8133614 3.2684436 2.1547246 7.423848 8.551998 5.3215084 4.931563 3.3233604 0.063927196 2.199778 6.974056 0.62555087 -2.5353868 -7.2036533 -6.4353495 1.4976441 3.2293782 0.46391043 -5.36213 -0.50802696 -0.11689252 4.4056883 -6.213094 -4.725277 2.36391 -0.8946269 -7.733811 -5.626383 1.5984122 -1.7192547 6.3147945 -0.22083244 -1.6414505 3.1088557 0.10232064 2.7998633 3.5146482 6.9012 0.16718145 -0.7867284 -8.042233 -5.713509 -1.1790788 -3.7432652 2.195526 -3.2773924 -0.6565703 -1.8403661 5.5128274 -2.8658216 -5.7237506 5.56154 1.0059566 -3.501922 4.5488744 0.7028993 8.7475195 6.6102285 -5.577439 -0.5748585 2.8914912 -5.5886292 0.7841002 -3.7482517 0.43005452 -3.895421 -2.4967735 1.9964125 -3.4029968 7.1647387 -1.6801227 -3.2666206 -1.3544565 -2.069495 5.4812202 10.107097 0.2137422 -0.27016264 -3.7672288 -2.5149517 -6.698115 -7.7797413 -3.925354 1.7227587 -0.5652673 1.9402168 -9.028833 -11.999 -3.6236546 10.756152 3.6783013 3.863819 -1.9698088 13.700518 -1.2186661 -4.3900313 -13.030598 0.82408303 -2.6630735 3.784286 5.0475187	Hyodeoxycholate is a bile acid anion that is the conjugate base of hyodeoxycholic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a hyodeoxycholic acid.
91865745	6.3805285 10.013346 4.8973937 -16.22041 4.275129 -10.666855 -7.370347 13.555607 -11.84132 6.9152822 12.816042 -17.478529 3.756112 -9.922041 -5.586404 -9.7853365 -2.8544042 13.945132 -19.505163 -3.124205 -11.629015 -6.138549 2.8803875 -28.483135 -4.7588406 15.788929 0.31860027 18.052814 -14.209076 -12.357835 2.6530197 -12.040146 -3.328501 12.433482 13.871942 11.81585 -12.058911 31.795502 -3.7526894 17.119986 -6.676088 -18.947433 -1.5770165 -7.421633 -22.76585 -1.9554256 -6.7772207 8.947277 -1.7819462 15.17091 16.800247 8.963436 12.208967 12.824439 11.143349 -16.367203 4.5968256 -4.7097974 0.36336833 -5.649109 -5.510655 -24.624212 1.866892 28.383436 13.785918 2.075839 -1.3924465 -3.752142 10.319858 -2.607931 -1.6005634 -4.109316 -11.331495 14.548003 -5.5494013 0.22358288 -3.4730632 13.645136 2.8692164 4.208692 -15.544358 -4.3483205 0.20366494 15.641252 5.7862577 -0.07565232 8.445763 9.1997175 27.651306 -14.717104 6.9313135 15.372991 12.452058 -1.6588097 1.848416 -2.8919983 6.158272 -1.8765962 14.340088 16.67959 12.3273945 10.086094 -10.70465 -1.3505919 -22.69465 11.5724945 5.2355347 1.0683228 6.549239 21.702404 -8.931701 12.645554 -18.43256 -3.1268225 2.22653 0.12585014 -3.4754424 8.645994 13.881533 19.49217 25.736765 7.6476865 -15.489429 -3.0743263 8.919849 -33.23395 16.533966 24.133865 6.206554 15.121042 26.342295 -15.891766 -9.030799 11.247909 16.421728 -4.179576 9.931442 8.723467 29.816347 -0.08224259 -16.181894 2.406719 -1.2026099 9.993045 25.277868 -34.729294 -11.27089 24.433977 -18.025658 4.2283754 7.9747634 1.1644509 -14.469749 5.9319053 -12.895682 8.90311 14.826857 24.662216 34.68366 -2.229771 -24.571365 4.3680205 -13.855281 -17.606941 16.961546 2.2207925 14.866846 22.090225 -12.5907955 17.705835 11.638537 20.241268 -4.715061 3.4918773 -6.1688695 -2.030796 31.441547 12.07323 -29.216583 -30.124763 3.993726 3.0362632 -11.211177 4.225315 16.188692 10.735757 -5.176155 3.3068633 11.742943 20.543615 4.733998 29.974703 -5.7352405 -0.6907611 -1.5899749 0.63028455 3.2796466 17.470428 11.450468 4.4244084 -17.913452 -2.8763592 7.5418954 9.461947 3.6171665 -17.200138 2.8407166 2.2599823 -0.5618726 3.7393067 -11.547829 -3.0951145 13.277704 -21.431559 0.5806897 -1.2908003 -16.778233 -5.3719788 21.812563 -6.802546 -7.9407005 14.447779 -14.008566 11.806952 -42.40494 6.2209334 -11.126948 1.9240391 -16.13909 16.08538 1.9507732 5.3535824 -13.831238 -13.589897 2.5153003 3.6997488 28.306776 0.89732295 -10.4621725 2.9783626 -1.6745982 -6.210758 8.460498 -5.7072344 6.8852887 6.546764 7.40104 -5.268813 -8.75517 16.922497 13.569663 -3.1659305 -4.1844616 1.7166183 3.7550037 -6.5639987 13.687252 -17.471794 -14.884082 -9.855183 4.818246 -13.700279 -0.3509568 -11.35423 14.556 -1.104707 -1.0731682 -15.3603 17.054298 -7.8625617 -12.364581 -9.484659 5.34974 6.992194 2.3369918 26.098408 -10.88506 -11.783352 17.24652 -9.021492 -12.056518 -3.1169229 -7.4757385 -5.813493 19.747059 10.82439 5.415276 -5.003375 14.129534 12.076373 20.866404 6.656632 15.301066 -0.277078 9.85842 -17.742836 13.457423 -2.279174 9.719773 13.134716	1-tetradecanoyl-2,3-dihexadecanoyl-sn-glycerol is a triacyl-sn-glycerol in which the 1-acyl group is tetradecanoyl while the 2- and 3-acyl groups are hexadecanoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 46:0. It derives from a tetradecanoic acid and a hexadecanoic acid.
5287708	-0.032517917 1.4808495 1.22 -1.3722203 -1.9476678 -3.773679 -0.46793848 1.6688328 -2.2949667 2.5787034 4.1966796 -2.508154 0.22617072 -0.47921398 -1.0667038 -1.5243648 -1.4240384 0.9135607 -2.6560352 0.4875864 -3.8198702 -2.759653 -2.7116945 -2.349079 -1.2609042 1.9409359 1.5993458 1.8112946 -0.43733165 -2.218885 -1.0257363 -3.6790562 -0.6631071 1.5897074 3.0253947 2.0456967 0.28899142 1.4373071 0.760267 3.4718091 -1.0291388 -3.5044723 -0.21063404 0.23955053 -1.934232 2.00864 1.1129972 0.22938731 -2.0583375 1.6012309 4.0014715 0.19526345 2.05625 1.0892324 1.4529352 -0.26194707 0.33373076 -0.8018297 -1.3252494 0.33563307 0.06677907 -0.77270186 0.45942622 1.2471188 -1.8357241 1.6020544 1.4711677 0.07234354 1.7947996 -1.9058872 1.1490701 1.7044349 -1.5886827 -0.6257151 -1.7821699 0.36994457 -1.9496251 0.04791811 -0.36206558 2.458899 -1.9333284 -2.2607245 0.29543638 1.2435608 0.93214875 -1.739914 0.6177854 1.7426903 -0.6868586 1.4854764 0.033177502 1.5973822 -0.098597124 0.19031857 -2.6215763 1.074019 0.27983695 -0.4949434 -1.2655804 -1.0107901 1.3097892 0.18846792 -1.9257804 -1.6942346 -1.3675157 -0.8807845 -0.09538168 -0.72698456 0.3055287 0.60886 -1.63728 -2.2368343 -2.3904145 0.08362053 1.6051862 0.010746703 0.62397283 0.61324406 2.078113 1.4190832 2.5793478 -0.27095792 -1.4251409 -1.0445094 0.45948827 -2.8751497 3.2116652 3.5897725 -0.41983336 -0.2648269 3.1152728 0.0075023863 -2.349725 0.65513605 0.97242177 0.052002564 1.2572821 -1.1074573 4.009012 -0.17060825 -0.07569721 -0.49492005 1.4539528 3.7898853 2.9124868 -1.9263196 0.8535011 2.1817045 -0.8817985 0.090361945 0.07585664 0.9091218 -3.8405771 -1.350092 1.447174 0.06722243 2.2047942 0.78157175 1.7435353 0.060157835 -2.9356103 2.707989 0.43135026 -2.6190882 1.166069 -3.0740297 1.44666 1.2037841 -2.4210343 1.5108938 -0.27732244 2.6530232 -0.15049839 -1.0416303 0.44713247 -0.80293995 3.3118367 1.0892754 -0.54961264 -3.875644 2.7471461 0.5556583 -2.1871095 0.3576794 0.90675926 -1.0746812 -2.1233878 0.20055883 1.4387418 1.4597564 2.6605055 4.265181 0.6271926 -1.1424583 -2.6372972 1.669421 0.6285224 1.0399156 1.0148457 0.21660699 -2.692283 -0.061013997 0.9740517 1.0054251 0.45230642 0.26590967 1.3954326 0.23128283 1.620799 1.1825716 -0.4308648 0.062580645 0.59086376 -0.93366456 1.1025544 -0.8214117 -1.1435854 -1.0616276 1.1804112 -0.16550542 0.041073695 2.423925 -1.2420443 0.92114186 -3.0131679 0.18661954 -1.2640768 -0.62673795 -2.710452 2.2001247 -0.6711587 1.610373 -1.3695744 -0.7579271 2.4037464 -1.0248461 1.8776274 -1.609233 -0.22374327 -0.015365362 1.0510293 0.20033535 -0.5203912 -1.5681727 0.7871442 -1.1620725 -1.8977886 1.8436458 -2.5275311 2.192605 2.497316 1.4449654 0.39295238 2.5628653 -0.3182705 -0.69895995 2.2399461 -3.2280216 1.2360295 0.0036360323 1.130251 -1.4797255 0.53901017 -1.6268288 -0.034258246 1.559701 2.7776875 0.16115007 3.9862726 -0.22119474 -1.6861982 0.4746114 0.9139033 1.8989002 2.492342 0.12136869 1.4812733 0.21487072 -0.9470252 -1.7296832 -2.2750719 -0.0049024224 -2.9814663 -0.15940401 3.0424857 -0.04999628 -0.4201879 0.2207531 2.3299222 1.0557965 3.8591108 0.70674115 1.3991148 -1.9359139 -0.6890794 -0.85798657 -1.0508655 0.21868116 2.720246 0.4286806	L-aspartic acid 4-semialdehyde betaine is the betaine obtained by transfer of a proton from the carboxylic acid group to the amino group of L-aspartic acid 4-semialdehyde. It is a tautomer of a L-aspartic 4-semialdehyde.
134692066	-0.75821275 8.514601 -2.6943977 -8.684395 0.5831217 -10.497507 -6.9246683 5.666585 -3.389198 2.0636616 7.937186 -8.086666 -0.25688294 5.2415504 2.8157554 -3.8188407 6.126617 1.6073757 -15.152971 6.7031784 -8.728322 -8.610937 -2.6354344 -11.02833 -1.2153748 2.3577218 3.1048045 10.871639 -3.8697078 -8.276656 -1.0411984 -6.1691895 4.309025 8.62941 2.993666 7.981769 2.7156186 7.7058377 -0.6856679 5.1319523 -5.7577324 -0.31594294 1.7119526 -6.5934267 -7.3563123 -4.564043 6.102299 -2.8370607 -1.615026 9.034488 9.636964 2.6618977 6.40696 7.1294694 3.022965 0.11494468 -1.823506 -3.0568402 -4.131248 -1.1930851 -0.6071553 -3.640622 2.1499853 7.0225015 -2.8516042 2.8693879 3.5173292 4.4430485 0.0050656945 3.756197 1.3895024 3.9514294 -5.868108 1.5770206 -2.51105 -2.7131913 -6.3337755 7.762153 8.331602 10.903359 -5.124097 -6.7866087 0.2023167 4.795631 2.4999444 -4.0964417 0.20107207 -0.28213286 12.267502 -3.745337 -0.6698073 -1.8792101 -0.83909583 4.0022626 -0.5100166 1.9657881 0.39906812 0.37391308 -6.2890754 1.5472971 2.3640635 -3.9466314 -10.277003 -4.742278 3.2552536 1.4073153 -1.7813864 -3.3555796 0.9884944 4.76513 -6.5258713 -4.772597 -6.596628 -1.4877185 6.629881 -5.356269 3.1848233 3.5367072 2.6378894 10.3471 6.1416025 -1.2997011 -7.9925857 -2.9106994 10.275483 -11.69228 11.097767 9.590733 -1.8155644 5.1360307 11.436748 -0.4306408 -12.477467 7.9774847 13.034726 2.3488736 -1.6036562 -3.7914505 10.559203 6.920305 -2.8581612 -3.4590216 -0.6099587 7.988301 12.5641365 -13.911694 -3.9509523 6.891443 -11.972769 1.4025894 10.030671 -4.7485228 -14.990286 4.5633388 -3.3828895 -0.7747647 11.387284 3.1778798 4.9815 -9.515408 -10.065529 0.48833916 -6.5312257 -7.304677 7.099708 -7.282773 18.08955 7.923735 -8.004196 -2.891043 -2.4160979 4.029012 7.4912105 -0.9945152 0.6586777 -4.5252066 10.744854 5.4583616 -10.910744 -5.864118 8.895651 -1.8582608 -9.867092 0.91661125 7.6512823 1.989065 -7.8721423 4.751839 2.038615 4.8855076 9.097817 5.5351725 0.4868076 -2.7654476 -7.5658994 -1.2770718 5.432759 1.0054399 1.0587195 -1.3579104 -3.0366306 -11.700292 3.4263895 8.334368 -0.8362722 -1.6654046 2.4979262 -0.2610262 7.040239 4.206413 -1.3644178 6.954722 4.0038023 -4.40689 6.0284176 2.1679316 -7.318996 0.033093043 1.6019222 -2.0047696 2.7627845 -3.8818402 -8.7203 2.2734904 -11.975024 0.057809584 3.3757071 -2.059836 -2.5074415 -0.39622357 2.848753 7.3262672 -1.2730172 -3.5615897 -1.3881915 2.2669075 3.3707364 0.58566827 -1.2832491 0.50419044 1.5166081 -6.452066 -5.126193 0.08201355 1.9449118 -4.8467946 5.052973 -0.18903148 -6.679778 2.0228229 8.735881 7.734822 2.2562828 1.916817 -6.2115083 -1.8831112 10.932566 -6.844913 1.2098242 -7.3458104 0.28203094 -7.258019 -5.648693 1.1161596 -6.353637 -0.80034393 1.59459 1.0135478 6.9052005 2.0295484 1.1029077 -2.900946 4.51457 12.429798 12.353456 -4.4912996 0.45714864 4.3103 -2.1497028 -2.1224797 -14.86436 -5.8739905 -4.945296 8.120307 9.042278 -2.9144945 2.7095845 -0.7393433 10.059781 -0.78758806 8.327746 -0.18069354 9.699778 -4.249378 1.9485865 -9.32993 6.0289793 -0.7511725 3.7072985 7.649017	Hapten OTAe is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by amide formation between its carboxy group and 6-aminohexanoic acid. It has a role as a hapten. It is a diastereoisomeric mixture, a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound and a phenylalanine derivative. It derives from an ochratoxin A.
69226	-1.2796365 2.986995 -1.7785302 -1.4284438 -0.3682275 -4.3020635 -2.2895312 2.5734987 -1.2533591 1.171285 3.8293507 -4.225396 1.2966925 4.195149 2.6997013 -0.5888832 2.948858 0.6034109 -5.480503 3.0369093 -2.387788 -3.0173774 0.17480642 -4.289538 0.022215575 -1.0939491 0.7636175 4.283271 -1.9583162 -2.4047575 -0.40580449 -1.4335366 2.1174448 2.7689924 1.6795413 4.2080526 2.0320199 1.526741 0.41179064 1.2613196 -1.6698735 0.99396014 0.57384765 -2.9017801 -0.6322727 0.41783756 4.1026344 -1.4325916 -0.67390484 2.5027688 3.9843068 0.12799099 1.03738 2.176674 -0.5113403 0.03858254 -3.5343034 -2.0543673 -0.74166775 -0.19665919 -0.9146235 -0.75310457 -0.56205887 1.3882467 -2.0642853 1.6077912 0.8844968 1.485081 0.12730385 0.15571517 2.2656565 0.8180145 -1.2301633 -0.06084217 -1.8360931 -1.6584064 -4.108577 3.6386468 4.404999 4.5930276 0.5876492 -3.012694 0.5292169 0.31318474 -0.067117885 -1.438568 -1.8484803 -0.78738624 3.325132 -1.5353504 -1.0091335 -2.2677593 0.46765515 1.2372392 0.10894196 0.0020378232 1.7996237 -1.1960974 -4.1161337 -0.33696482 0.14800033 -2.8210814 -3.6660962 -1.4650882 1.5518279 0.08836527 -0.9719966 -2.235898 1.4467627 -0.5546047 -1.7463732 -1.4437776 -2.3471818 -1.3421851 2.4484665 -1.528423 1.5582333 1.3283222 1.0452838 3.870152 1.7536609 -0.41144404 -2.3743098 -1.7679414 3.575204 -3.193799 3.4680054 2.9227068 -1.4506719 -0.096359596 1.8174411 1.0141461 -4.737723 0.06394611 3.4493568 2.4484262 -0.9718619 -3.3310456 3.284291 4.046225 -0.64539075 -0.38209584 -1.1502879 1.930895 4.9299927 -4.717699 -1.5676854 1.388477 -2.7546844 0.5519805 3.831412 -2.1612298 -6.5660543 0.78163993 -0.01821953 0.81885606 3.158817 -0.10315202 0.90580946 -3.4308226 -2.0331576 0.5540284 -0.4907557 -1.0017605 3.8548777 -1.9679226 4.931192 2.2590146 -2.308812 -2.297614 -0.12547436 0.96251 3.6892467 -1.0189589 0.7292454 -0.47050655 2.9435587 0.6513751 -1.808941 0.5503261 3.273904 -2.0561512 -4.7551546 -1.334767 1.6009634 -1.0207211 -3.699089 0.3216372 -0.45241693 0.032228254 3.723031 -0.11418942 1.3711486 0.11722851 -3.0824401 -0.011911832 2.669611 -0.79245484 -0.2795051 -0.723148 -1.0430574 -3.4831858 0.6721226 2.2509232 -0.5001759 0.61410356 1.2475921 -1.4286715 4.134923 1.9632906 -0.8415351 3.4266052 1.3103979 -0.95448244 3.1473985 -1.0397971 -1.1289203 0.10935645 1.1662925 -2.4526627 0.38872117 -1.2985767 -4.920384 0.19693805 -3.3610673 0.32766032 1.7404317 -0.013485938 -0.1231091 -1.9458044 1.4145432 5.1312017 0.1745794 -1.2775233 -1.191879 -0.24787876 -1.3148037 -0.49737832 -0.72368306 -0.9063323 -0.30868518 -2.2503138 -1.414918 0.4589802 0.47559237 -1.761542 0.70428455 1.1246833 -2.308094 1.5878825 2.21686 2.9502442 1.3758202 0.17528674 -2.0750558 -0.84542453 2.5052059 -3.1952076 1.2215639 -2.6981778 -0.408735 -3.3268676 -2.987243 0.011483341 -4.444828 -0.0781528 1.6735152 0.5343096 1.2042421 1.6074712 1.2942709 -0.7251736 0.873675 5.344275 3.515181 -1.4239945 1.9901129 3.0638845 0.49319765 -0.26912633 -5.0588174 -2.1348267 -1.8742064 3.0364344 2.6102822 -2.7747672 1.8558034 -0.40737393 2.5126424 0.89276373 1.2634472 -0.26693416 3.045761 -0.6608592 0.49431604 -2.1508474 1.2980517 -0.87544316 1.7323678 2.4512765	5-formylsalicylic acid is a monohydroxybenzoic acid in which a benzoic acid nucleus is substituted at positions 2 and 5 by a formyl group and an hydroxy group respectively. It is a member of benzaldehydes, a monohydroxybenzoic acid and a member of phenols. It derives from a salicylic acid.
439467	-0.19869317 7.191379 0.055107504 0.9530264 0.6183789 -11.762296 1.4664519 0.5398621 5.521827 2.6614554 0.049407497 -4.010251 -5.4979696 5.434278 1.3611892 0.6480708 3.2893157 -3.4564562 -13.7726965 7.3033075 -4.4544363 -8.691832 -5.976066 -1.7928836 -6.105013 2.75887 0.5132541 2.86752 0.9166976 -2.2257934 0.14881429 0.8161348 2.657046 5.414028 10.106932 -0.06389828 -1.8149688 4.6047177 0.24613202 -0.12917335 -6.8439445 1.8323603 -2.1621723 -0.61090374 -4.3334584 0.91825473 0.19253881 2.4146328 -1.6760684 8.738654 4.692236 -1.1715417 4.6777997 0.33153632 8.204607 0.39474785 -2.3853815 4.343364 -3.470049 -3.0655098 3.0469282 -4.443472 2.8414686 5.236811 -3.6352956 0.67181665 1.0885841 3.25903 -0.99617124 -2.99976 0.7519725 4.1758113 -7.080503 2.1036413 1.2498649 -2.2742465 -8.051542 6.0789895 0.1763926 1.6481638 -3.406437 -5.035889 -2.7441182 1.4915069 0.71697867 -1.0850626 5.98345 0.926473 4.7610373 -2.1216388 -0.88240355 -1.9376117 -0.10783881 1.105894 -1.5436697 -0.99315965 6.3021145 0.4632331 1.2117536 -1.6645839 6.5276833 1.3292477 -7.648831 -0.70594466 5.0219083 -0.30712304 0.44507825 2.0026221 2.0471272 2.5437841 -5.1555233 1.3566918 1.7536739 -0.31500244 7.8426757 -4.9986615 -0.7241174 2.1459758 5.0187845 3.846224 4.7109785 0.5758921 -9.89402 -0.76866204 1.5212219 -7.5306106 8.482329 4.732346 -7.0467677 4.945033 1.3593359 2.995931 -5.8082795 6.9031734 12.827868 0.89654285 5.2271347 -2.506561 7.8253036 6.40473 -2.1420176 0.6572831 1.5698345 1.7591286 11.228712 -3.090749 -4.7337074 9.065148 -6.956251 2.201534 7.0557194 1.8223672 -6.2328553 1.1892096 -0.8435972 4.0515375 11.506949 5.096039 9.236887 -3.6697257 -7.319674 1.2070329 -5.903665 0.4476706 2.0772479 -2.6794336 14.926303 2.542054 -5.1172137 -1.4920778 4.889791 6.431415 4.948706 -1.6024977 -0.45685995 0.6355709 6.1986094 4.63386 0.18510655 0.53630066 -5.7156906 0.091108635 -5.035532 -1.2216449 2.3972774 -1.9358218 3.954086 -5.3435388 1.6368384 -1.8120629 3.9536366 3.9668634 2.9577036 1.2647505 -0.627858 5.0760508 1.7519644 0.66984725 -1.4995831 -0.3740487 -0.81487453 -1.9526303 4.8878384 5.2636013 3.7693737 1.3932729 -1.1540403 1.3796653 2.2769725 5.7903996 2.040202 0.6553151 -3.7748687 -0.09647727 -1.7599149 3.6225283 -1.4578427 2.2276053 4.1255646 -3.208789 -2.5283964 -3.481614 0.42671663 5.603976 -1.3850539 -7.0194597 -5.4087286 0.20823799 1.9224986 0.5073383 0.68998235 2.1265976 0.14085913 3.0302482 -2.5723765 0.025288565 6.101106 -1.2295691 -4.460463 -2.5585098 -2.4778867 -0.9988706 -1.2844068 0.21973914 5.020768 0.15984343 -1.7453121 -3.4601915 0.59977514 -2.26711 1.6653306 0.7796073 -3.2126088 4.7141647 3.7222457 5.39763 -0.8922722 -8.541823 -2.1354604 3.4369166 -4.276628 -1.9032513 0.804481 -0.10456962 2.5597131 -1.9436466 5.1217127 1.2443606 3.273413 -1.2212517 -0.15917705 2.0698955 0.9880322 -2.9612825 7.475548 7.4588847 -1.1999755 -5.9685855 2.58537 2.7441514 3.3522441 -4.0568933 -0.5063264 -0.7559852 3.9465914 -6.080595 -1.429042 -2.6130466 3.4952235 0.64598167 1.0934281 -5.8489633 7.8215556 -1.132724 0.661631 -6.82032 -1.5137224 -0.5429128 4.720467 2.0975115	1-amino-1-deoxy-scyllo-inositol 4-phosphate is a scyllo-inositol phosphate having a monophosphate group at the 4-position as well as the hydroxy group at the 1-position replaced by an amino group. It is a conjugate acid of a 1-ammonio-1-deoxy-scyllo-inositol 4-phosphate(1-).
119432	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Ammonia-(13)N is a (13)N-modified compound that is ammonia that has a (13)N isotope as the nitrogen atom. (13)N decays with a half-life of ten minutes to (13)C, emitting a positron. Used in diagnostic Positron Emission Tomography (PET) imaging. It has a role as a radioactive imaging agent.
5195771	-0.093941465 2.9594612 -0.44243222 -2.8009858 1.3296266 -3.5469165 -4.237044 1.9249531 -4.626355 2.0478647 2.3865862 -4.639061 0.79064673 2.1421702 0.469652 -2.565278 -0.18790355 0.07752678 -3.9225094 1.9715111 -3.428897 -0.9589078 -0.7380192 -4.250994 -0.12265458 0.76293194 -0.31099063 3.376886 -1.7882038 -2.9354787 -1.0277579 -1.4638758 -0.29315892 1.2956057 1.1582105 1.968186 0.35020497 2.0807455 -0.39933878 1.4840697 -2.0782716 -0.45511085 1.5022593 -1.6981809 -4.0334463 -1.3708816 1.8753315 -0.6990128 -0.8566365 2.3252625 3.0019832 1.0350468 0.61771435 1.5411435 -1.7011241 -1.4108375 0.08722911 -2.7465956 -2.7440834 -0.9424721 -1.232188 -2.1701622 1.7357508 3.804941 0.4379903 2.378364 -0.6821517 -0.0050247386 -0.9199363 1.2096908 -0.9416498 2.0295155 -2.6368942 0.5927015 -1.0244615 -0.20404062 -0.59811664 3.1293602 0.9724729 3.3742185 -0.52930856 -0.46410272 0.89853126 1.484539 -0.4606152 -1.3104835 2.4571137 -1.3738875 4.409566 -0.3532496 -0.052669507 -1.7128597 -0.23001397 -0.11844067 0.35110462 1.0409544 -1.1058431 0.6550206 -2.9186869 0.5871729 -0.13733605 0.42199904 -1.7630973 -1.6863471 0.51259345 0.8648795 1.139204 -1.3065207 0.2843266 1.1577945 -1.2997538 -3.048843 -4.4849005 -1.2407905 2.5263925 -2.048201 3.209304 1.8831774 1.1333952 3.5619705 1.416757 0.121672854 -3.6600814 0.45225233 3.4302213 -4.1853204 2.1986692 4.0763035 1.0430272 -0.5291436 5.759625 -0.21732974 -3.0444868 2.003436 2.8056448 0.29569525 -1.728751 -1.5412077 2.4805596 0.42426386 -1.848206 0.35118324 0.084760875 2.2266262 5.566776 -4.810237 -0.57128495 1.3448614 -3.6917293 2.1012936 4.2689195 -3.0495222 -5.867508 1.3705548 -1.4789983 0.3535494 1.8314128 1.4288342 2.1519308 -3.507799 -1.8045365 -0.1121206 -2.225622 -2.989718 2.866288 -1.0988111 5.4432425 2.2381423 -1.3211666 -0.9083347 -0.7373724 1.220144 2.2644122 0.72090274 0.66426504 -2.7487319 4.7736244 1.0077364 -5.7590284 -4.6708913 4.915527 0.035622373 -3.2622612 -0.799807 4.1750054 1.6494727 -3.0335433 1.0127227 0.4791913 1.72457 3.7789638 1.1608782 -1.1851566 -2.3624575 -2.058676 -0.47659475 1.4520309 1.7374173 0.4668544 -0.5007136 -0.6551883 -4.6327558 1.2645248 1.4784946 0.69595087 -0.64467734 0.8833772 -0.6728846 3.1144571 1.8161225 -0.5010594 2.9110372 1.3048159 -0.20731682 1.6304021 0.7987545 -2.6567135 0.68164706 0.7393919 -2.102582 0.24001268 -3.312844 -3.1830475 -0.18632577 -6.724195 1.2151171 0.94108063 -0.68163335 -1.5650419 -0.025323056 0.31390265 3.8947701 -0.04855793 -2.0326214 0.35924017 0.6289717 1.1621001 -0.4854636 0.8257724 -0.18305413 -0.5038321 -1.4062954 0.1003346 -0.14219794 0.2279691 -1.4784352 0.77200156 -1.2341135 -3.1496525 1.4871284 1.6212475 2.9818811 0.97902155 -0.35353076 -1.6954483 -0.042385764 2.7716522 -2.4962416 -0.3223817 -2.5743635 -0.32558846 -1.3729514 -2.8542166 0.6571792 0.008075349 -0.2370978 0.14604747 0.560547 2.1235702 2.0885715 -0.13325055 -1.6106566 0.96906745 2.2112105 5.035435 -1.6767162 1.1402267 2.08669 0.7723506 -1.0741293 -3.3287802 -3.8482928 -2.2945044 3.212072 3.4506016 -0.4674448 3.012784 -0.33964214 2.5527573 -0.6234869 2.859244 1.2099059 2.7785249 -1.767861 0.48970488 -3.6368463 0.96027267 0.7340791 -0.5525329 3.0884283	3-amino-5-phenylpentane is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopentyl group. It is a member of benzenes, a phenylalkylamine and a primary amino compound.
5460730	-0.6213342 3.2802408 -0.62147653 -3.115008 -2.9088945 -6.510146 -1.6109643 3.8364658 0.3388996 1.7234604 3.245975 -3.5440245 -0.93427503 1.1190933 1.8774093 -1.5849783 1.9246974 -0.17739823 -3.5388775 3.2915013 -4.009499 -4.766956 -1.1913085 -5.615023 0.9115919 0.3421133 0.22926417 3.622632 -2.1594443 -5.4003253 -2.190095 -4.2577553 2.380869 4.213812 0.31014273 4.380007 1.546472 2.441341 1.0753535 4.229238 -3.6586568 3.0154278 0.4500355 -3.1257203 0.4243428 0.29107082 3.6045225 -1.9213126 -2.7608032 2.4261773 6.814529 -0.95617634 2.5439057 4.4058394 2.9179368 -0.75218296 -2.2314277 -3.6775117 -1.662594 0.6565566 1.14897 -2.2961934 -1.3555617 -0.042403404 -2.1748474 1.9514232 1.9172931 0.23571634 0.28382778 1.3899173 2.9999986 1.4578315 -3.2424967 -1.81017 -4.7651367 -2.2718637 -5.0997124 0.5313734 2.7001011 3.9795303 0.08967725 -5.1031966 -0.12741427 -0.21715568 0.7090985 -1.4968321 -2.103367 1.8879079 1.5936608 0.96296644 -2.191528 -1.0416862 -1.20537 2.768357 -0.4056527 0.35889378 3.075166 -1.8888375 -4.8278823 -1.487079 0.18221153 -3.8050365 -3.6567068 -1.6992531 0.0038698465 -1.3312026 -1.262881 -4.00842 -0.24410492 1.8427215 0.16340634 -1.5737488 -2.5137384 -0.67832696 4.2776566 -1.161492 3.54253 0.5259969 1.9499342 3.5642107 2.9169772 -3.5725956 -2.0540724 -2.3189127 3.3910701 -2.009777 5.2620487 4.0577574 -0.33978975 0.7327608 3.3462224 2.5058126 -6.804818 2.1902633 4.2184744 3.1309493 -0.6994493 -2.3777127 5.0444174 4.0338774 -1.5154167 -1.5722857 -1.6817675 1.7703629 5.419024 -4.9842587 -0.70837927 1.8465832 -1.7147142 1.8055637 2.8293438 -1.6967655 -6.007951 -0.7545471 1.7417521 0.1332752 4.8032045 -0.6773908 1.3517317 -2.8485508 -3.2969658 -0.38618314 -0.3799826 -1.8630923 3.0123115 -6.1770763 5.760428 1.6088507 -5.0948043 -0.56745815 0.5659016 -1.190136 3.9300332 0.5189143 0.9912341 -1.0559369 2.950299 3.9682302 0.5534071 -1.0611745 4.7812424 -0.19392224 -4.697924 -0.30464292 0.38770458 -1.4975107 -5.4052563 2.9011545 0.22145334 1.9136533 5.982783 0.035439122 0.48912728 1.3009504 -5.558219 -1.4438319 3.7715147 0.67467797 -0.94986016 -2.8449063 -4.127637 -3.7882257 -0.023725986 4.8064055 -1.7030697 0.75759435 3.9698691 -1.1620401 3.665885 3.861064 -1.6338084 3.1124878 1.0115358 -0.5811808 5.072141 -0.34186482 -3.685818 -0.41209915 2.0773208 -0.7114176 1.8969711 -0.98001474 -6.5120425 0.15622678 -4.7903967 -0.03730692 2.7043235 0.08023973 -0.95690316 -2.3246186 0.9467058 6.3418465 -1.1161548 -2.6676717 -0.08450642 0.31263795 0.1262582 -1.3270484 0.42024514 -0.10123932 1.851554 -1.9697822 -3.1981757 0.8614181 -0.7367114 -4.2059803 4.27372 3.4089646 -3.081434 -0.17347749 4.970984 4.087957 1.5932226 0.22185332 -3.3163836 1.0828123 3.1187603 -1.4629283 2.3073325 -4.892657 0.1849277 -2.5439625 -2.1867208 0.46936405 -4.932221 0.14740011 -0.7507474 1.0526536 1.6947801 0.06756331 0.5068679 0.2460367 3.819828 8.33471 5.4039607 -2.8157873 2.4707215 1.9726645 -2.1369288 0.37394634 -4.239362 -1.8694068 -0.95379424 1.5950611 2.89154 -2.9378767 2.13897 -0.4226247 1.2591087 -1.0184035 5.1760654 0.8571914 3.4091985 -2.3649335 0.44725782 -4.132512 0.696663 -1.0530038 3.133614 4.847667	Benzene-1,3,5-tricarboxylate(2-) is a tricarboxylic acid dianion. It is a conjugate base of a benzene-1,3,5-tricarboxylate(1-). It is a conjugate acid of a benzene-1,3,5-tricarboxylate(3-).
3017629	1.0243101 1.5604659 -0.087205924 -4.1439 0.60942745 -2.968897 -0.7741185 2.8100324 -3.4743762 1.7898254 1.9902707 -6.156889 0.67178404 -0.61086524 -1.075949 -2.4713674 -0.7704546 0.9511792 -5.1420946 0.6321168 -3.80977 -2.7714322 0.15225546 -6.5523133 -1.5776412 2.3485942 0.5259057 5.2356486 -3.280316 -3.752021 0.26917785 -2.528093 -1.1255869 3.8940427 3.5691516 3.6738513 -2.667136 6.062859 -1.2249628 4.41652 -1.3495862 -3.1157954 -0.38871282 -1.3376051 -5.862191 -0.15018108 -0.7072593 1.7329234 0.43042618 4.1339984 3.106037 1.8625154 2.2684066 3.3702762 1.7571408 -2.911099 1.5588232 -0.750578 0.5473157 -2.115025 -0.7175124 -6.3105664 2.2951062 7.0955644 1.450114 1.2356422 0.8329226 -0.3059856 1.4565101 -0.7066269 0.07945478 -0.22103286 -3.6421294 2.1971695 -1.2679352 -0.4038918 -1.0146353 3.372856 0.8773463 1.5081891 -3.7056973 -0.67834735 -0.31206113 4.405263 1.6251857 -1.805777 1.424518 1.2376168 6.561174 -2.263308 0.60239714 2.9722817 1.8380547 -0.03288638 0.40737087 1.1617781 0.03681659 0.038872026 1.6068082 2.8179238 2.086244 1.8840607 -2.6270556 -1.109852 -4.0341687 2.40174 -0.7274581 1.2537435 0.199725 4.636825 -2.7475088 1.3181448 -4.772887 -0.9991524 -0.05105627 -0.77532876 0.34504682 3.1243992 2.677562 4.870188 4.8333573 2.097025 -3.3924134 -0.3983017 0.7790785 -6.041604 4.3829975 5.9017987 -0.1934044 1.8519593 6.359445 -2.8275964 -3.5136 2.4163535 2.9504404 -1.2266166 1.167033 1.922006 8.457903 -0.4558226 -3.8630497 0.44233188 -0.848739 2.6472025 5.322814 -8.162678 -2.671184 4.5500646 -3.424807 1.3067948 0.5543695 -0.916718 -5.0026813 2.5060134 -1.3512374 0.6977326 3.5675304 5.2136955 6.871311 -0.32089347 -5.3349605 1.1110806 -2.5674093 -4.373447 2.2812986 -0.6550874 4.3897223 4.5470967 -2.6720407 2.7677982 1.7788029 5.3953614 -0.2235581 1.5474107 -1.783489 -0.72664124 7.1639886 3.7723908 -6.398957 -7.506585 1.5174447 0.012951523 -2.7278116 1.2736146 4.4275713 2.603606 -2.1250536 1.0561447 2.8415737 5.0403857 2.3975263 6.912788 -1.2575849 -1.1244833 -0.30162147 0.41896772 1.2973964 3.1551259 2.8387341 0.5136067 -3.5370407 -0.16401088 1.6845442 3.1848583 -0.25564247 -3.1708672 1.2737782 -0.016308874 1.2967364 1.3063848 -1.3971599 -0.540357 1.6942667 -3.9194865 0.744189 -0.65686244 -3.5024848 -1.3155465 4.2320385 -1.5254891 -2.2011771 3.1085117 -3.221451 3.163428 -9.096697 1.1985561 -2.9379056 1.4338635 -3.5222616 3.5388784 0.77263856 1.0290354 -2.96517 -2.6882696 1.6306434 0.49745837 5.2437525 0.08552924 -2.284197 -0.11201635 -1.0332724 -0.14962035 1.9026327 -0.7184267 2.0819345 0.7621261 0.77905554 -1.3112235 -3.1401892 1.7404205 3.6324346 -0.13956536 -1.0127988 1.322145 0.07223569 -1.6066844 3.395311 -2.6925383 -2.6929138 -1.3759927 1.0610695 -2.9408503 -0.93294144 -1.8711426 2.7204194 1.4302391 1.2890235 -3.0130818 3.7656596 -1.4387988 -1.9387113 -2.4861636 1.336042 1.7685392 1.5442824 3.4220145 -1.7431158 -1.1871394 2.4331694 -2.3973458 -3.9521377 0.20550263 -0.483782 -0.20191446 4.2610993 1.3374325 0.48984408 -0.6605209 3.0780063 1.8165104 5.3444753 1.0724527 3.6229439 -2.1074665 0.16172647 -5.9129343 1.6833118 -0.07738753 2.4242144 3.1528852	3-methylundecanoic acid is a methyl-branched fatty acid that is undecanoic acid bearing a methyl substituent at position 3. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It derives from an undecanoic acid. It is a conjugate acid of a 3-methylundecanoate.
20849088	3.223691 10.237863 -2.1765342 -10.488314 -6.486281 -7.395136 -8.176543 9.296016 0.07386185 2.6721861 5.9656706 -14.407782 6.2566533 23.801453 2.4061675 -14.876841 9.533749 0.5337529 -14.51756 6.3414397 -10.749997 -10.763142 -4.3309946 -18.41178 -6.0416284 4.454662 4.335397 16.811459 -8.716479 -9.547324 -9.126877 -2.869647 6.8332977 13.190667 4.9019685 10.993527 2.1206803 12.731652 -1.2885578 7.275736 0.58120143 -3.2688668 1.6944029 -12.986567 -6.7235107 0.040344343 9.78324 -5.120577 2.1220636 6.86782 11.385957 -1.1017085 8.276427 17.255667 4.333309 -0.7450686 1.1508551 -13.188489 -6.2275457 2.223405 -0.8330001 -5.1251774 -5.3341393 6.424412 -2.919005 -0.28686568 -1.2480645 7.4616723 3.5257788 -2.1711946 8.596403 5.466747 -14.20223 -8.993872 -8.939116 -4.2786336 -10.862142 10.378578 13.390184 15.319253 2.1851487 -13.182486 3.6553853 3.2320771 -1.4604468 1.6696877 -0.9655796 5.749468 4.8758802 -7.1852183 -10.790119 3.0811477 2.754462 -1.4406478 -2.4955308 5.899492 3.2907405 2.6353016 -6.063186 3.7907777 0.8042194 -16.14266 -15.307805 -8.831681 -1.7387471 1.7915018 5.080491 -9.346891 3.354626 3.211727 -5.290245 -1.7796152 -15.928787 -5.713069 9.676393 -8.270008 11.359555 -4.3132567 5.0318522 17.401062 17.29222 -4.4423194 -12.854895 -7.180888 11.320889 -17.629307 16.84039 5.949085 -0.18903136 7.429702 16.269352 -7.3840237 -16.657463 -2.223317 20.449835 6.7054143 0.116313644 -3.0892928 22.046368 15.3732815 -13.047999 -4.7914953 -6.4791784 13.873972 14.687972 -16.60808 -3.5134194 4.455289 -13.718903 7.0754137 8.526282 -1.4572858 -35.17993 -0.9393759 -3.9780943 -3.3802183 12.352572 9.061186 8.553102 -15.2736435 -11.365969 8.09385 -4.5026755 -14.509219 10.353766 -10.653303 8.6798 9.235829 -1.1847599 4.9447007 -3.603664 -0.0321614 8.800284 -0.65296257 1.7446955 -6.3509264 11.690015 6.1544094 0.59347606 -2.5748634 16.410992 -3.0938456 -8.322772 -3.4936519 10.555115 -7.6986294 -16.510437 12.903027 4.512748 6.1143956 21.042461 11.117254 -4.571418 -3.9870276 -11.16128 -0.3067336 3.217698 -3.0272663 0.98283875 -6.9007864 -6.4475794 -11.416597 6.051957 9.42543 -7.7630305 1.7128732 0.27901378 -1.5812103 14.183768 5.080881 -3.230129 15.684189 6.7367115 -0.588016 13.542888 -2.4126642 -4.8113947 1.8263615 1.9301572 -0.6838444 0.072815835 -13.305923 -14.360161 2.9688044 -21.957712 -2.3736315 14.296783 -9.922015 1.1167256 -10.079171 0.09564162 10.609642 1.4114254 -15.7891655 3.5668612 1.06421 12.493845 -2.3854468 7.495361 3.6629877 9.815824 -8.578246 -9.780191 -5.3646426 2.5303228 -8.135718 8.533347 7.731499 -3.366011 1.9695796 11.869077 6.367982 1.3768559 2.7131746 -6.4046426 0.8449516 15.423384 -9.461483 0.6850635 -17.796108 6.579583 -12.048729 -9.651857 7.713929 -13.192913 11.568855 -0.6617875 -2.4260645 3.327271 0.7310582 -3.5877807 5.4159846 15.979076 18.40254 12.389589 -5.22396 9.415484 6.411307 -3.4222898 -7.592203 -14.2091465 -8.451103 -8.45211 1.8625891 10.209775 -5.343441 4.3597083 -1.3675189 14.114484 -7.4558825 9.936102 6.5597906 14.577338 -8.472209 2.1269794 -9.694431 2.0005865 4.3969417 5.807503 7.7921376	Coproporphyrin III(4-) is a cyclic tetrapyrrole anion obtained by deprotonation of the four carboxy groups of coproporphyrin III; major species at pH 7.3. It is a conjugate base of a coproporphyrin III.
131708344	8.08699 19.929466 6.331938 -7.4762907 5.4291472 -24.958397 -4.7674417 15.070813 5.419137 12.77831 16.86848 -13.764468 -1.6622252 7.535729 5.192274 -10.344426 4.7893076 -1.9467907 -30.836887 12.651387 -22.146357 -18.739393 -17.929684 -15.566516 -17.224 6.7080555 4.668835 16.306026 -8.041239 -15.225328 -0.9347824 -3.13409 1.1462094 15.337134 18.857048 7.917926 3.7451208 17.332642 -0.2629045 5.6020603 -13.748328 -0.2030885 -3.8293004 -7.807085 -16.154724 1.5161076 8.081521 -0.13510343 -4.0715456 7.809524 22.262392 -1.1601496 12.794331 10.317899 18.06748 -4.4986906 3.7158527 -1.6736075 -9.747215 -11.46289 5.3695583 -11.597323 9.755076 12.70365 -3.121019 -0.58647895 8.837445 1.7706981 4.197432 2.1656926 0.028620675 7.8066087 -19.3865 6.255689 -2.2034066 2.0048077 -18.490887 6.2734942 6.1764402 6.0335383 -8.283827 -10.5887 -1.8282692 7.114152 2.872807 -3.5110426 12.823739 8.757158 15.737299 -7.482022 -3.6822863 -1.5497319 4.4860744 3.2091265 -7.648127 2.3239965 14.765846 -1.0577625 4.2031837 2.828748 9.411033 8.092887 -10.428156 -2.2348108 -1.7277116 -4.536394 -0.47637945 -1.3021091 6.557749 20.745874 -18.46141 -6.6679034 -11.367727 -1.9464883 15.750433 0.11943686 -2.8561196 0.49842596 14.152815 12.244636 18.620075 -2.7683356 -25.258253 -0.81387013 11.765131 -21.845774 27.999392 16.100609 -1.5101058 19.219198 12.893465 0.9968489 -17.819195 18.485153 24.171656 2.1135848 7.5106235 -0.96785724 26.148573 14.554072 -0.81511897 -6.622785 2.9744136 16.407568 26.577158 -21.932896 -3.4766355 24.839209 -20.235878 2.9283297 13.790738 1.7168971 -22.914019 1.1081644 -4.1083097 4.0631986 18.056915 19.637383 21.078625 -10.369748 -13.005558 2.6720874 -19.995932 -10.964195 8.497984 -12.078191 27.470177 10.728316 -18.654354 -1.4087222 6.128278 13.060076 10.827829 -7.098124 0.70805335 -7.141251 23.483202 11.54404 1.1019431 -7.310601 1.6006104 -0.5693886 -7.916988 -2.3867376 11.392702 -0.13123551 -3.23334 -2.5763721 4.0795984 -0.071324944 14.243254 12.956291 2.388787 -3.302627 -6.941298 4.15615 3.17878 -3.8046622 -3.8404272 -2.3840954 -8.3191 -10.463085 11.306925 17.434406 2.3188598 4.510493 2.9426806 -2.0042021 13.868834 14.068248 3.6881564 1.9201767 -0.46991888 5.0348344 -0.86715394 11.524012 -4.8280315 6.6041203 12.275004 -0.12469715 -2.5782516 -8.78425 -8.315272 7.6250143 -16.599567 -11.083827 -3.7925029 0.6360864 0.7201639 -1.6498146 -1.368927 13.442893 -5.2078524 -6.3259063 3.2066677 1.6296885 17.484308 -4.999151 -1.8333648 -4.945286 7.5600653 0.7605471 -0.4026987 -7.1587453 13.497745 -1.302603 2.7173157 -6.1108303 -3.739277 -1.2050202 13.571268 7.938847 5.595001 0.09927495 -3.2074394 7.802825 4.2721252 -18.492758 -3.7244072 -2.9057305 -0.37929547 -7.420434 -2.6335275 -3.5035577 6.9930134 -3.6200707 5.737829 4.523857 10.718084 -6.4570174 1.5357745 5.9963346 13.17358 -1.1619983 23.25829 3.9180176 -0.08005616 -13.206934 0.587332 3.6683214 3.1025062 -7.168669 -8.732145 1.93552 14.490614 -8.859244 -0.6417236 -7.3484087 7.7730846 -5.064441 17.464602 0.6120095 15.228978 -8.003924 3.0028923 -17.249836 -4.4317493 8.856508 6.077762 7.194083	2-hydroxybutanoyl-CoA(4-) is a short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxybutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxybutanoyl-CoA.
3261	-1.7186674 7.461555 -3.1445076 -3.2439132 2.2396047 -5.7028494 -11.699323 3.0109134 -3.573796 1.5497012 5.1348257 -5.71007 0.343877 8.413464 2.988227 -1.2295299 2.1463606 2.671181 -8.312687 4.640644 -5.1630106 0.9603942 -1.3325937 -5.9581904 -0.3407853 -0.42989668 -3.0599236 5.3291736 -1.5785128 -5.1031938 -1.2711495 0.9082332 4.0638857 3.3008175 -0.24088459 4.3354797 3.6936748 1.3797032 1.1200941 -2.2106173 -2.918955 1.0251318 3.1915722 -2.7467496 -2.414704 -2.2797966 8.453 -5.924488 -0.905795 -0.25765133 6.1389103 -0.25579166 4.6221137 2.8841958 -2.6306129 0.74381083 -3.1728072 -5.0819135 -6.4382634 -0.38367984 -0.12238107 -0.35876304 -0.8666353 2.5913577 -1.656364 1.0926647 -2.0846734 1.1138549 -3.666633 5.2347417 0.53199327 2.6893423 -1.1723257 -1.4099181 -2.194286 -0.4876382 -2.6612754 6.574014 9.002702 7.491565 3.9851608 -2.8377652 3.854836 1.843086 -2.8195493 -0.665441 2.9686732 -0.8660531 8.834663 -4.393984 -2.9650474 -8.736558 0.19292273 -0.18443829 -0.18543673 2.4933217 -2.9535341 -0.81812495 -6.5822086 1.5624487 -2.755455 -4.254734 -5.2467847 -2.2522283 4.5026274 0.7429925 0.60981244 -2.4915965 -0.30799153 4.4045095 -1.6513387 -4.722453 -4.155122 -5.040292 6.8133264 -4.772684 2.978627 2.3522274 1.8661613 6.287964 2.4608815 -3.6716068 -6.5114937 -0.7017446 9.246417 -4.965555 7.1761756 4.741653 1.2830926 1.8332995 4.3660855 -0.5079242 -9.111826 2.9741175 9.612351 4.607971 -1.6053915 -5.423827 1.8843374 6.044871 -0.89104456 -0.11479077 1.2560501 3.6752458 8.391808 -6.5736723 -3.9446163 3.8027122 -7.072734 1.646432 10.535493 -5.8127956 -10.902975 1.096398 -2.0997581 -1.8800306 3.8051944 0.19492787 -0.4251661 -8.208349 0.81380975 -2.0188513 -8.403305 -1.2003125 3.4603207 -5.0243793 12.372978 3.024204 -1.189153 -2.5867972 -1.8176607 -5.7349944 9.218847 -2.57646 6.1873984 -4.2509336 2.557103 -2.1224365 -3.7548065 3.8241394 7.3688383 -0.4134225 -3.5584905 -3.785781 5.875322 -0.083030924 -7.888367 5.354695 -3.4230678 -1.4645917 11.110691 -3.3244305 -1.3392744 -3.7041838 -5.386672 -2.9385605 1.3808081 -2.8695874 -0.640721 -1.0884613 5.4935813 -10.233259 0.993978 1.3014412 0.70739573 4.1817584 0.68236756 -4.5054383 7.258775 2.316668 -0.8829107 10.507909 4.9022527 6.3188663 7.03051 3.2183814 -1.2874743 2.8365436 -3.865585 -2.3261447 4.670899 -14.49991 -6.5618334 -4.9892306 -7.691599 -0.30142793 8.531052 -7.7325954 4.3190637 -5.190458 1.2402626 9.51265 4.848337 -2.8117752 -1.8409975 1.5333362 -1.7505646 2.1881752 2.1617174 0.41306624 0.44847202 -9.284815 -7.4285383 2.2467475 -2.5474708 -3.651625 7.3323607 1.1885085 -5.8655787 0.43968195 3.5162017 7.121554 7.1657705 -3.237941 -4.920416 -0.27672324 5.2703943 -4.6110997 0.5345276 -9.169348 -1.291122 -1.59089 -7.1828732 5.945116 -8.56538 -2.899865 -3.2061846 1.1270367 0.27689764 5.562114 2.2663422 -0.8391628 2.2931695 9.762871 12.922137 -6.3014503 3.5956979 4.0243864 -3.5145712 -1.8319404 -6.485444 -8.113635 -3.587494 7.414877 2.0701811 -2.4066894 3.544267 -2.3482559 3.3704221 -2.093284 1.5156045 2.5916898 5.7671804 -4.168653 4.2915735 -3.0275605 2.4416456 3.293957 -0.15583208 2.955947	Estazolam is a triazolo[4,3-a][1,4]benzodiazepine having a phenyl group at position 6 and a chloro substituent at position 8. A short-acting benzodiazepine with general properties similar to diazepam, it is given by mouth as a hypnotic in the short-term management of insomnia. It has a role as an anxiolytic drug, an anticonvulsant and a GABA modulator. It is a member of triazoles and a triazolobenzodiazepine.
5282258	0.36220023 0.34348944 -0.11963633 -1.4460088 -1.5741953 -1.5337551 -0.5002069 1.6560001 -2.5229967 1.9855247 2.681848 -3.009108 1.5281578 -0.97093755 0.20259427 -1.6931254 1.4620855 -0.12284672 -3.7133062 0.42075455 -2.1825716 -1.7158705 0.345946 -4.575735 -1.4138921 1.128196 0.39954638 4.3436146 -1.735302 -3.1512284 -0.98279977 -1.5470561 0.79905754 2.9950693 2.577416 1.7286036 -0.8182913 2.7667274 1.0827769 2.548619 -0.9922249 -1.2877606 -0.18284266 -1.8334246 -2.9165685 0.7748473 0.111497834 0.20846653 -0.61793214 1.024709 2.327215 0.28400707 1.2937942 3.26362 0.66907585 -0.110854425 0.059675932 -0.39886084 0.30098173 -1.6091627 -0.080527596 -2.376 0.68651867 3.5607214 -0.27033907 1.2081889 0.9045073 -0.55696833 2.2120752 -0.60268015 0.92646027 1.4000378 -3.289983 0.25295687 -1.578446 -1.0118319 -1.6632681 1.9535978 1.6445317 0.9737492 -1.6602888 -1.2300185 -0.7611779 2.890926 1.0480878 -1.5392057 -1.3993392 0.306303 3.2413828 -0.89576244 0.8907252 0.7911309 1.4445262 0.69473225 -0.4995978 0.3754878 1.1541026 -1.5642383 0.46041766 0.84819907 1.7382456 -0.10181813 -1.9246324 -1.5258732 -1.8337647 1.7050377 -0.15898025 0.11597508 0.2808084 2.6809318 -1.2071327 0.7213332 -3.2576513 -1.4731435 -0.42263743 0.012397721 -0.4311896 2.5651875 2.2881005 3.0895367 2.2981384 -0.09052633 -0.4553648 -0.9362439 0.98147 -3.6518412 2.9741066 3.016366 -0.6261793 2.0164328 2.6058762 -2.0199234 -3.6195614 2.1329205 2.6320543 0.41117728 0.71286327 -0.27929354 5.4311004 1.4008986 -1.4194522 1.1187721 -0.4319286 2.3879592 3.4109643 -5.340118 -2.4231045 2.914166 -1.5815068 0.6887728 -0.7956451 -0.8227415 -3.2095318 1.3629488 0.36761743 0.08206234 2.10768 2.428121 3.933111 -1.3314649 -4.081234 0.6856319 -0.46934897 -1.72109 1.4219946 -1.2652907 3.0108714 3.7165892 -2.4212618 1.4919947 1.0300199 3.3516006 0.3648638 1.0587412 -0.44456354 -0.4744032 4.0401316 1.50099 -2.6612537 -2.7951643 1.4315288 -0.68474126 -2.6821067 0.40978894 2.57262 1.38958 -2.7740884 0.6413813 0.26862475 1.429653 2.0164587 3.4915187 1.0451195 -0.36848527 -0.026463337 0.3999064 3.0929534 0.8014455 1.3643214 0.4705732 -1.3462784 0.1455476 1.5350289 2.1338046 -0.6166699 -1.8065557 0.9830559 -0.57435906 0.56668377 0.961239 -2.0646265 1.3617835 2.0565567 -2.1459477 3.6234815 -0.94696593 -2.0491347 -1.4435626 2.860772 0.13043043 0.106071115 2.123751 -3.0617852 2.0902357 -4.722657 2.0568035 -1.0923462 1.1461384 -0.898116 0.888729 1.2755382 1.3647313 -1.6119392 -1.2083101 0.32817414 0.014028609 1.6249166 -0.3858939 -2.2276926 -0.49145177 -0.035022534 -0.6309481 0.05265571 0.5580033 0.0046739485 -0.3494756 1.0806531 -0.07374272 -2.5992577 1.0137594 2.4806619 -0.1722314 0.27095917 0.7825965 0.2754869 -0.40236923 2.9342737 -1.7901121 -0.92410177 -2.2566354 0.22522317 -2.3149593 -1.0875918 -1.3919004 0.3224361 0.845977 1.7403222 -1.5283544 2.4068096 -1.5139283 -1.1261748 -1.2922032 2.364297 2.7904677 1.0034195 1.9149437 -1.1073284 0.26761627 0.23074299 -1.3727632 -3.1423311 0.9750194 -1.1335189 -0.5976751 1.5233402 0.27575594 0.21241416 -1.2592819 1.374731 1.617376 3.771131 0.14953507 2.0460463 -1.26573 0.8862133 -2.869494 1.5017141 0.87484837 2.5655513 1.727399	(2Z)-3-bromohept-2-enoic acid is a hept-2-enoic acid carrying a bromo- substituent at C-3. It is a monounsaturated fatty acid, a 2-heptenoic acid and a bromo fatty acid. It derives from an (E)-hept-2-enoic acid.
86289313	-0.021111302 1.5356158 0.35394374 -1.3432727 -2.608911 -3.0508132 -0.18168345 1.2420847 -1.6635854 1.4577438 3.2653105 -1.9045913 0.24468467 -0.6094613 -1.1200879 -1.5557195 -1.2213174 0.22559571 -2.3883073 0.5711397 -3.440431 -2.2987676 -2.0961483 -1.4617077 -1.5720503 0.8668724 1.156314 1.084591 -0.17690985 -2.0521295 -0.8903547 -3.0020838 -0.118627846 1.5914173 2.5991533 1.6449633 0.354725 0.5368049 0.80469066 2.8982935 -1.0955138 -2.3738055 -0.09890288 0.009988219 -1.4398904 1.7241365 1.223692 -0.21148485 -2.100665 1.1060779 3.8440623 0.035311893 1.3603866 1.0586873 1.2010072 0.47995377 0.280352 -0.76085854 -1.0958371 0.37069255 0.33225524 -0.11906013 0.322668 1.0099574 -2.0015566 2.0676007 1.6749691 0.35334232 1.4941934 -1.5837178 1.1900609 1.9810457 -1.2439371 -0.9468582 -1.9222368 -0.082126245 -1.9141481 0.0656182 -0.3690087 2.6851015 -1.9155641 -2.3785837 -0.060893558 1.2506466 0.6831318 -1.9297383 -0.3933617 1.4340087 -0.1507071 1.3660008 -0.38037422 0.2919935 -0.5842554 0.52586097 -2.0015557 1.2094425 0.5732696 -0.8173165 -1.5800209 -0.7774466 1.2145815 -0.35907996 -1.4169477 -1.6883439 -0.8090204 -0.9742284 -0.5194547 -0.6154119 0.07281801 -0.09542951 -1.5675199 -1.5733153 -1.333196 0.57456064 1.4792194 -0.012574101 0.49056858 0.3183295 1.7005779 0.8720678 1.7197745 -0.5118504 -1.4640863 -1.143817 -0.08223904 -2.1144457 2.6139057 2.9703145 -0.26061934 -1.1046215 2.2814603 0.067433506 -1.8158116 0.52896965 0.8174913 0.04892525 1.0683054 -1.4291148 3.2386594 -0.38304746 0.42339286 -0.20002556 1.0591545 3.0871434 2.7329183 -1.5964286 0.18359464 1.900377 0.1441382 -0.3947091 0.20932037 0.6716036 -2.7650323 -1.0392944 1.4447501 0.12998593 2.0500991 0.31816956 0.64785177 -0.0047409907 -2.0467334 2.1310222 0.38446867 -1.5878402 0.76276445 -3.166838 1.7075481 0.85698897 -2.0629551 1.0486277 -0.45037723 2.0373821 0.15015037 -0.607094 0.5002309 -0.52311045 2.4186614 0.8906494 -0.26606375 -3.3515441 2.0777297 0.3572247 -1.9125898 0.4338284 0.28242823 -0.6456319 -1.7786314 0.30791187 1.3296015 1.1632214 2.4924288 3.5474193 1.039497 -0.7646735 -2.0054736 0.97478795 0.9631288 0.7295741 0.78203154 -0.053197414 -2.1357303 0.22415596 0.91344756 1.3773457 0.1955618 0.33809018 1.117834 0.48141617 1.6221946 1.484402 -0.41186896 -0.029111356 0.22419289 -0.28029954 1.256863 -0.73142403 -0.9656078 -0.65560067 0.68067986 0.5270593 0.3485859 1.1941984 -0.9611737 0.61825305 -2.1121962 0.1253339 -0.6563573 -0.62625104 -2.3774705 1.8250396 -0.6523278 1.8155556 -0.9448407 0.012944058 2.0044513 -1.0849634 0.70530254 -0.9697096 0.08368324 0.24852034 0.800511 -0.38843727 -0.6601474 -0.62908715 0.46501622 -1.1672255 -1.3103464 1.6957128 -2.3321795 1.307546 1.755639 0.87244195 0.7477736 2.0687103 -0.09927439 -0.2598476 1.3744013 -2.3063524 1.479431 0.13500524 0.7982907 -0.835445 0.29524058 -0.8840521 -0.46133 1.0477071 1.6400181 0.25099272 3.0397415 -0.08644823 -1.0868903 0.3222366 0.69867 1.8405051 2.0937784 -0.3762271 1.898608 0.56625974 -1.042166 -1.2235527 -1.8012817 -0.18387492 -2.3694196 0.3606212 2.8414414 -0.40368107 -0.73129797 0.43422878 1.381886 0.9202016 3.4009902 0.22047013 1.4185915 -1.8294857 -0.6123357 -0.84863204 -1.1692652 -0.14839305 2.1803322 -0.0009366274	L-3-oxoalanine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of L-3-oxoalanine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-3-oxoalanine.
75834	1.3046143 5.669021 0.5732826 -2.8123307 0.9691089 -5.875598 -4.6679 3.299772 -2.6278224 2.3023992 6.287855 -4.9471493 1.63241 1.590896 0.9562566 -2.178128 -0.4874219 0.45057577 -5.410351 2.4893234 -4.388811 -3.299258 0.25984284 -4.990307 -1.8234067 -0.74179375 -0.55225974 4.275643 -2.9793851 -3.9433713 -1.777837 -2.3354363 1.0760403 2.2234325 0.5302199 3.6669135 0.02650807 4.321952 0.7130918 2.9027915 -2.490145 0.0511197 0.7222669 -1.9406062 -2.0305126 -0.191786 4.429163 -1.5182775 -1.7654911 1.174537 6.0647335 0.08571135 2.4836528 3.3072715 0.7160542 -1.6987128 0.16188337 -3.0719216 -4.1314125 0.42207143 -0.1090899 -1.1010363 -0.31871697 1.2741002 0.6361524 2.5965724 1.5016496 -0.20599039 1.0203348 1.176622 0.6984061 -0.32691333 -1.142661 2.4765043 -2.0730877 -2.6351967 -3.1091497 3.4389095 4.9971447 1.4347248 -0.21220621 -4.403404 -0.98782283 0.3941473 0.9015736 -2.4777997 -0.06851733 0.95269936 4.5216627 -0.35890815 -0.12741874 -1.4217001 0.42431036 1.7486783 -0.01208739 0.8065115 3.3157225 -2.164323 -1.4528059 0.05544576 -1.0516295 -0.27373683 -3.034202 -1.5827507 -2.202692 1.1476879 0.18364738 -4.896985 2.217392 2.5039616 -4.2938175 -2.2945614 -3.125821 -0.5805175 1.2810116 -0.7290797 -0.6237102 0.95210594 1.269122 3.0875711 3.1225462 -0.7132501 -3.2229333 -4.3330297 5.1226897 -4.799556 4.370918 4.991409 0.18097189 1.8184438 2.3347208 -2.4305413 -4.550987 2.67481 2.2650287 2.7286088 0.008118123 -3.716709 4.0362635 2.342511 0.15035221 -0.112060726 -1.3900739 2.9877303 7.650496 -4.7942643 -0.20758522 4.2937465 -2.6337452 1.4843713 3.9977303 -2.0693185 -5.8778005 -1.0449734 0.17846118 0.7872063 3.1723983 1.6304294 2.7564456 -2.2292426 -4.5753045 0.49997786 -3.7149632 -1.8118923 3.2452114 -2.2685902 6.33224 4.8157544 -5.3684793 -2.019456 2.8430986 2.5421026 2.6968827 -1.1261955 2.5964532 -1.5921575 7.1045704 2.3475237 -4.5422626 -1.0082003 3.4657032 0.23765253 -4.8221345 -0.5040507 1.7485164 1.495216 -5.0728607 2.1394935 -0.529366 0.66744304 3.9283621 2.8299284 -0.20078413 -1.5798575 -4.93328 -1.5335985 3.117533 1.153942 -0.827598 -0.088113345 -3.153458 -5.223636 2.341677 2.9518552 0.74346757 -0.28227782 0.822409 -0.14206463 3.265327 4.205973 -3.066228 3.2323306 0.97656816 0.7477237 2.5924685 -0.2767678 -2.27458 -0.44151056 0.86897045 -1.5776367 0.7210862 -2.1918895 -5.2724977 -1.0037524 -4.803833 0.38000143 6.0226016 -2.234305 0.05659763 -2.6302993 1.5492154 5.6106234 0.5261268 -2.4417553 0.095472276 1.4338125 -0.54399055 0.6343856 0.21144688 0.19553596 1.3372036 -2.276476 -0.7707056 0.3290108 0.46351692 -1.9715719 4.15657 0.50698745 -3.768758 3.1314077 0.56958556 4.094563 3.0723355 -2.5027695 -3.530881 -1.9480522 3.5750878 -3.414003 -0.30718318 -5.0700984 1.8595499 -2.7944503 -1.4824767 0.6818848 -2.0509818 -0.5303267 -1.660172 0.7634237 2.7095914 2.0488765 1.3081461 -0.7366552 3.5637581 5.538485 6.8248167 -1.6631712 3.0666506 0.9937067 2.646468 -0.557795 -5.808108 -3.9542632 -3.467808 2.6409757 3.5699306 -0.6550345 3.0509408 -2.372994 2.8779025 0.5246369 5.4213896 2.8802338 4.569348 -2.6608615 4.004307 -2.137647 0.57634586 -0.17114569 1.8149736 2.9861598	P-nitrophenyl butyrate is a butyrate ester resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of butyric acid. It is a butyrate ester and a C-nitro compound. It derives from a 4-nitrophenol.
114862	3.7415032 5.764597 -5.4995456 -0.59614843 -4.2965636 -4.083233 -6.493848 -1.104492 1.3927598 5.967049 5.4288 -5.267406 -0.32855988 12.505685 1.9544142 -0.52808607 8.203282 0.7174973 -7.689607 4.5999136 -4.7737904 -6.415608 -5.849929 -0.19404769 -3.5674622 -0.200379 -0.8556102 11.548903 0.045941297 -4.8309803 0.017135754 0.6874865 0.7011786 4.662952 7.0208683 1.2249756 -1.224674 2.5692856 -2.5857341 -0.961645 -3.15794 1.8158762 9.0226555 -3.5606873 -0.066351496 -3.8558593 3.9463587 -3.054327 -3.0188694 3.4798508 6.0510488 -2.324127 3.7594419 1.633911 -0.5640868 4.9307413 -0.343683 1.0461845 -1.4347103 0.4839651 3.8855147 -2.2376974 -5.392956 3.299955 -2.1788132 -0.34645718 2.5860662 5.7426033 0.86696273 -0.7801871 -1.8104415 2.3843892 -1.6452957 -1.9121207 4.3743153 -6.212949 -1.8227218 8.989799 5.8802867 6.045735 -1.5272154 -4.131551 -0.011843465 5.6782784 2.0756276 -5.1707053 2.3072093 -3.9727259 10.773695 -6.551969 3.1164753 -2.4025416 -2.470269 0.9888725 -3.0024924 4.802612 -1.3122313 0.03504516 -4.822389 -1.3373313 -2.021257 -9.042279 -8.395947 -0.9058975 7.5755153 1.3948586 -4.194109 -6.942972 -4.7944736 5.582179 -6.8429546 -0.8109029 2.445443 -0.323462 6.4115424 -2.8100572 0.5620421 -2.0613818 3.8387513 5.6339326 2.1173425 0.26180777 -4.893406 -3.3968742 7.742718 -8.021995 8.3939085 3.2546878 -2.379016 7.0358424 4.9665923 1.3291541 -7.871305 0.028465733 8.563653 3.8172107 5.478382 3.5508754 3.6123104 8.175326 -4.4150677 -0.60181487 -0.9995756 5.024563 0.77195024 -0.5579277 -5.4337564 2.598518 -2.4261572 -0.81277585 -0.18351978 -3.7733293 -7.6438885 1.509453 0.9768464 -3.229306 5.0671406 1.2332145 1.3290777 -3.6263514 -2.8060298 2.6015556 -6.9895463 -2.837976 -4.541841 -3.8168814 6.213868 1.0334787 -3.5020773 -3.069365 -2.002119 1.687476 2.6724427 -0.5392638 -1.4865884 -3.0772448 -0.9183552 3.5783668 -1.1753448 5.314361 0.76435745 4.6948576 -6.7261734 -2.60652 3.1300359 -1.4814514 -3.8686748 3.946869 0.73298264 1.0475808 4.9099083 4.0677204 5.4835973 -3.858346 -1.2041101 0.9176884 6.7991686 0.07138245 0.6038598 2.0384696 1.3940206 -4.901724 2.8774796 4.7079115 3.8816233 7.002332 2.1131754 -3.08309 1.1542062 3.3797414 -0.14929685 3.364565 -0.4253776 -2.0871387 3.9932785 0.854862 -0.21814364 -2.9114194 -2.346724 0.40539148 4.481514 -7.4197106 -3.0687532 0.1779415 -0.5429355 -5.3205543 2.2110486 -2.289127 0.7904473 -0.7345601 0.31326067 1.8156098 6.494144 -2.7075944 0.4121489 2.1497097 1.8590976 0.23712058 1.1843568 -6.7614303 -5.348973 -5.51199 -6.448275 2.1373782 -5.761929 -2.7600644 3.1758034 3.895519 -2.051456 -4.2698617 3.5901659 2.6695676 -0.55073756 1.6511797 -1.4631349 4.3325057 5.9523444 -2.631856 2.0626268 -1.1548225 -4.745601 -0.8657228 -5.706475 1.9223623 -7.836109 -4.1479816 1.0991731 -2.3340836 2.6098592 1.4644511 0.3079316 -1.224444 -3.5924592 7.6727695 6.768189 -2.1432085 0.58746827 0.077586636 -1.6940283 -6.804288 -9.993411 -5.9307294 -1.1520709 4.245612 2.6024063 -6.6494355 -7.743377 0.24476284 8.294357 3.42237 -1.5735002 -0.6325629 9.744972 0.22100648 -0.8297981 -6.87225 4.8329268 -2.6494882 -1.2070706 6.608058	Estra-1,5(10)-diene-3,4,17-trione is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 4-hydroxyestrone. It has a role as a human metabolite. It is a member of orthoquinones, a 17-oxo steroid and a 3-oxo-Delta(1) steroid.
24360	0.82818437 8.086687 -3.8619668 -3.32604 -3.0749135 -5.662301 -8.866782 3.3501804 -0.41349596 2.6631236 7.1343236 -8.60434 -0.055645555 13.032918 2.845463 -1.8159115 6.935854 3.6119998 -9.888927 4.209341 -3.9067647 -3.2802312 -3.6777203 -4.0131526 -1.7057816 -2.3596609 -2.8659286 8.893855 -2.3285651 -4.570026 1.1212823 -3.1951342 2.9847765 5.6208653 1.8557577 3.8975086 1.6528798 3.0783577 -1.6903069 -2.2357578 -2.3471954 2.9235382 3.8697896 -5.367626 -0.54660076 -2.081901 8.051911 -4.278727 0.1667307 0.7994553 7.1477733 -2.5118606 3.0365298 5.0113716 -4.3128853 1.1115053 -4.7522273 -3.9967253 -5.2395716 -1.6805686 0.64364266 -2.0445051 -3.3968134 6.263283 -1.230585 -1.1586676 0.76787245 3.0510027 -2.511376 4.5400295 -0.6465504 -1.0993854 -1.1660018 -1.3007927 0.33934477 -1.6494893 -3.1569574 10.787539 9.416736 7.7908554 2.3005176 -4.0854554 2.730016 4.841818 -2.489408 -2.826901 3.053945 -3.0812657 11.875808 -6.5689692 -1.4371517 -5.4980664 -2.676104 -2.2422721 -2.3292496 6.0290136 -0.61440086 1.3949554 -5.3522434 1.5927117 -3.0105994 -8.078572 -8.359715 -1.1153119 5.0258284 1.7167987 1.1114638 -4.040278 -1.295615 3.5657296 -3.5456803 -2.13001 -1.0758271 -3.1216228 11.47485 -3.9023476 0.69733626 0.6890539 4.9366417 7.411955 2.778458 -0.998998 -7.7946754 0.1922835 9.91652 -7.522264 7.6879563 7.245657 0.44448292 4.1622324 5.027338 1.3097457 -11.026583 0.12032017 13.465361 5.1980686 2.1652553 -1.8164383 3.0378275 8.2085085 -2.71659 -1.4322909 -1.4285047 4.3264275 6.3297935 -4.467036 -4.6509786 2.7106144 -6.537579 -0.15871769 6.8660965 -3.464663 -15.229959 1.5627731 -2.5009022 -1.0162306 4.762293 0.7898534 -0.04377907 -7.1334076 -0.9386611 -0.4787715 -7.6751065 -4.1954174 3.068176 -5.957846 11.716531 2.941812 -3.7240195 -4.594487 -1.4493836 -0.67599815 8.121943 -2.532421 0.7682015 -2.0620067 2.9207006 2.3110824 -3.8654234 4.3485584 3.8515155 -0.006360784 -7.2466183 -2.3503675 5.0994797 -1.6331943 -6.0326724 6.586716 -0.9572032 1.168659 9.053921 -0.35522532 -0.61966926 -1.9465475 -4.1117163 -1.8578564 4.2512555 -2.6051095 -1.5769812 -0.030672848 5.615021 -8.303484 1.3825582 3.6930833 2.1883628 4.7343144 2.6721644 -4.0529885 7.7002635 4.7317348 0.78902346 7.497385 2.9909847 2.4655654 6.0461936 2.4283748 0.2850304 3.1152077 -4.08795 -0.90392405 4.2513247 -12.679093 -5.820074 -4.7738776 -6.8949904 -2.7966242 6.6587925 -6.1834335 2.6420605 -5.159732 2.6282928 7.136049 5.0158205 -2.8699398 -0.8280573 1.3788384 -2.3558066 1.8613828 2.272145 -2.4550247 -0.5908886 -10.808922 -8.188188 1.4682589 -1.3856243 -3.6400847 5.296649 3.3852286 -5.0005207 0.11974345 5.6569915 5.8724656 6.4052825 0.08185901 -5.100301 -0.11288608 4.4367633 -3.6281044 1.3990594 -7.8792443 -1.3903619 -4.2702255 -7.640748 5.7054815 -8.462458 -0.79569036 -2.5958939 0.08069658 1.9061865 3.968175 4.906327 -3.2221684 -0.11683169 11.605121 11.982733 -4.6241884 3.5352 5.509041 -3.0916884 -4.6182737 -10.97727 -6.7901473 -6.3604846 8.3169985 4.0684934 -4.197242 0.3820582 -0.59522545 5.2807703 -0.13282102 1.7846512 1.1474068 10.832779 -3.4757462 1.8631742 -6.937524 2.0027475 -0.6617693 1.6486696 5.607528	Camptothecin is a pyranoindolizinoquinoline that is pyrano[3',4':6,7]indolizino[1,2-b]quinoline which is substituted by oxo groups at positions 3 and 14, and by an ethyl group and a hydroxy group at position 4 (the S enantiomer). It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, a genotoxin and a plant metabolite. It is a pyranoindolizinoquinoline, a tertiary alcohol, a delta-lactone and a quinoline alkaloid.
46878515	-3.594049 1.8533897 -0.99277997 -3.168128 -0.5196114 -8.674597 -6.3687296 2.5663848 0.32484686 1.2877007 9.142334 -10.315164 0.2043445 13.645811 8.704314 -0.7686279 5.9147534 -0.18381779 -12.993029 5.494297 -3.8963118 -6.5810604 1.5918993 -5.7792754 1.8766361 -0.15931438 -1.9354484 7.9897 -3.5016067 -2.584253 -0.44210806 -1.6146388 5.338284 4.622201 0.3815912 4.757518 -0.41298562 2.3234076 2.189108 -2.1280854 -1.4656805 0.74956477 -2.5966692 -8.467885 4.588369 -2.0002694 9.301447 -4.9921365 2.9297643 8.340325 6.8274965 -1.495496 3.0330818 5.050624 -1.1079825 2.8536763 -7.578836 -4.650381 -3.752777 -1.4224544 -4.0857463 -3.8597994 -3.2562833 0.7347239 0.3737218 -2.1881802 2.3257802 3.0194516 -1.5334527 5.272492 5.396152 -2.0271716 -0.76578426 0.84460527 -3.9483879 -5.060415 -8.243209 12.1618595 9.219553 7.97978 0.89541477 -5.5707855 -0.2741633 0.033646308 2.3024147 -1.1181198 -1.4875685 -2.527282 11.223071 -4.4618654 -1.9695059 -7.0413795 -0.5835924 -1.7019503 2.8007135 1.5026121 2.2453566 0.6912911 -4.4777913 0.7945397 0.012859188 -9.225246 -8.195901 -2.4460647 5.0726056 1.4832714 -0.21730506 -4.970701 3.204411 -1.5591875 -5.4896717 -1.0353616 -2.0439188 0.03301896 8.827279 -3.9531322 0.2755485 -2.9778256 3.7103486 7.874842 6.3017626 -0.083353125 -5.0378547 -3.4064794 8.498938 -7.282177 5.171753 6.378461 -6.1596656 1.3453139 2.3658214 1.3787907 -8.699029 -0.14468545 12.251775 7.4650817 -1.7218083 -4.495008 4.6509786 8.967865 -4.217388 -3.4854157 -3.3454828 5.706101 11.190998 -7.077173 -1.4661286 0.30170208 -6.0972276 0.14080277 9.331356 -2.884238 -16.061304 2.793373 -4.93294 3.593962 6.966455 1.0249997 -0.9436973 -8.281684 -3.3303142 0.67567307 -1.360436 -3.4308972 12.249745 -4.5776434 10.736765 5.0969067 -2.5764506 -4.7979846 0.32936868 3.215026 6.8334517 -3.5513084 2.2324975 -0.9814861 5.1712437 1.8077403 -3.4108622 3.9648378 4.1141596 -2.795078 -10.093831 -4.230874 3.2448626 -3.0963397 -6.720535 4.9624095 0.2892398 2.5314128 4.5343776 -1.0700414 0.86725885 1.569548 -8.464485 -1.1252246 3.9372904 -3.4122272 -2.4548402 -2.7145033 2.0402498 -8.165091 2.0955186 3.3089206 -2.2984219 -0.8226289 -1.5816891 -2.3163078 4.562364 2.7017233 -2.9067159 7.0436077 0.09921281 -0.35097435 4.569622 0.70002764 -0.4667973 6.626295 -1.2023576 -3.4004276 2.3504808 -9.000284 -5.9454975 -2.4913638 -6.1101375 -1.7169362 9.29466 -4.7614574 1.9220213 -7.2421846 4.267854 10.377769 3.4094748 -2.823864 -4.535018 -0.82629806 -2.586051 1.5863749 0.5297908 -2.8096206 1.1765351 -7.126437 -6.634757 -0.27912694 2.746314 -2.2600343 4.5755625 -0.10874705 -2.7260966 1.3789526 0.810067 6.34902 5.1437635 1.1260049 -4.323992 -1.2754488 2.73741 -5.7113214 1.8384392 -7.979559 0.67106116 -6.4511595 -5.06217 5.903543 -8.646458 0.475482 -1.7576888 0.9119222 0.5786556 5.9833794 4.834497 -3.856935 0.20875673 12.768402 10.370725 -1.8817434 5.7615714 5.6572185 2.9533613 -1.5294524 -9.669976 -6.9443393 -5.988002 6.891537 7.395574 -5.338924 3.6179378 -0.02420786 8.226264 2.2927566 0.65337324 1.2086407 6.946118 -2.9122796 3.7065427 -3.9662614 2.1440437 -2.7083936 2.6960287 4.5318074	3'-O-methyltricetin(1-) is the conjugate base of 3'-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a 3'-O-methyltricetin.
4488712	0.31492913 1.3370844 0.04520394 -4.2794566 -3.320993 -3.5858772 -0.33791706 2.0392969 -2.2055738 4.051872 1.2788967 -3.1514084 0.68126017 -0.36357352 -0.95682526 -2.8575356 1.7368944 -1.6384565 -3.360584 0.57516 -3.2936566 -4.6473694 -3.168595 -4.8330674 -2.0100439 0.45059028 2.868048 5.951815 -0.96812826 -3.2001154 -1.7702519 -3.3187923 -0.7974243 1.8871981 2.4448385 1.8029637 -0.9803819 4.0191584 0.20753068 4.4525633 -0.122253776 -0.56492865 0.93730754 -0.9514478 -3.357125 0.09207693 -0.54329085 0.47968984 -0.97569317 3.1701548 3.979656 0.06611152 2.6475284 3.4668033 3.5786834 0.20697461 1.2507657 -0.49819252 0.16096818 -1.0348437 0.47928542 -3.0446527 1.1954135 3.7861052 -1.9517753 2.759158 2.8336914 -1.2085037 3.219213 0.42736483 2.3603005 3.7114077 -4.8367496 -0.14985113 -2.6697104 -0.99114525 -4.0094185 0.8217598 1.0332117 1.4837987 -4.839066 -1.9620571 -1.3293083 2.1126523 3.21965 -2.3262334 0.7312037 1.6016811 2.7999613 0.9395096 -1.1159868 2.723357 0.53512144 2.728619 -1.8276404 0.98313516 1.461267 -0.9489708 -0.57534254 -0.71023524 3.1006076 -0.91433394 -3.3666694 -3.6020634 -3.4713197 -0.08089502 -2.9732435 -0.708871 1.273028 2.6551764 -1.7236012 -1.262991 -5.036027 1.3067714 -0.31640935 -1.2600989 1.3134106 1.2885171 2.020651 3.387961 2.3785696 0.39499468 -0.3710623 -1.024797 -0.46509624 -3.747277 3.565278 4.720514 -0.7861012 0.94974387 4.394694 -0.64760053 -5.2452164 2.7199001 2.8134525 -0.4100529 -1.19342 0.6086046 9.279467 0.27645156 -3.0606494 -1.1597972 -1.3628848 5.314981 4.4383945 -8.346685 0.7492331 1.5661861 -3.1677895 1.5511026 -1.7192366 -0.2642501 -6.2971244 1.9700797 2.2387946 -0.6690032 3.4761624 4.289873 4.3759413 -1.1292849 -6.0699077 2.471563 0.25355843 -5.754797 -0.67753303 -2.835854 2.3832436 3.4299643 -3.1469686 2.3922966 -0.53647953 3.6177745 0.57918346 1.9718969 -0.87455714 -1.7633038 6.0296326 4.623897 -1.9484812 -5.2922163 3.8476174 -0.46985897 -2.9535131 0.9072782 3.1637592 0.47871715 -5.476308 2.0703983 2.276995 3.2297008 3.8781662 6.2100577 0.6962107 -1.5827638 -2.270665 -0.061787903 3.4040763 2.070432 1.2267989 0.14004642 -4.0441837 -1.2767074 2.1763012 3.4837704 -1.2258894 -2.3867369 1.9025712 0.4900158 2.7002676 2.157323 -0.2527693 0.46817523 -0.27035138 -2.578172 1.8444436 -0.5774769 -2.6835082 -2.0303411 3.8195486 0.92179114 -0.19281012 5.187451 -3.0557873 3.138659 -6.9470043 1.8648584 -0.8590479 3.1898043 -3.7113624 2.6824102 0.5263745 0.97199464 -2.3223019 -3.7383273 3.2026527 1.1003765 2.8500147 -1.695211 -1.5980479 -1.6108283 1.6705186 2.0547712 0.5381712 -2.9018161 1.3721893 -1.1228127 -1.0713209 0.45741063 -2.5885234 0.34007007 3.065436 1.8335549 -0.92160195 1.4303064 -0.5321155 -0.4253044 3.676784 -2.0196025 0.40461496 -0.8630109 0.86582035 -4.158229 0.7736039 -2.2384706 -0.3449291 3.3286443 0.9385748 0.2078718 2.8161845 -2.4803195 -3.521832 0.0728279 3.0888493 3.7726078 1.9200534 -0.41099304 -0.6279874 -0.15114519 -0.49878794 -1.6915486 -6.287481 2.01501 -1.4234475 -0.7473817 2.162289 -1.316344 0.1332989 -0.98751044 2.9648879 0.10480555 6.386308 1.425973 2.6060433 -1.560251 -1.3626115 -5.3388042 1.0863165 0.7788962 3.0100267 2.8816109	3-isopropenyl-6-oxoheptanoate is a 6-oxo monocarboxylic acid anion that is the conjugate base of 3-isopropenyl-6-oxoheptanoic acid; major species at pH 7.3. It derives from a heptanoate. It is a conjugate base of a 3-isopropenyl-6-oxoheptanoic acid.
10398656	3.1206136 2.8300076 -2.711691 -1.8892648 -3.5990903 -1.7607847 -3.7926078 -1.19945 0.2922538 4.3557606 2.740258 -4.2167873 -0.49532118 9.109245 1.2631967 0.28692797 4.8779807 -2.218258 -5.7211757 4.298977 -4.6373343 -5.2169414 -5.3467135 -0.44334778 -4.675023 1.5515159 -0.2672623 9.449467 -0.06416453 -3.724324 2.2017329 -0.10436867 -2.348822 3.7085888 7.691194 0.37598056 -0.6153859 2.6581476 -4.411511 0.17959963 -2.9748485 1.5123883 6.21899 -2.2960534 -0.18237172 -2.873466 2.5510385 -1.9039054 -0.18713234 4.184838 4.3383627 -3.377952 2.3276637 -0.80955696 1.6129764 3.950261 -0.16853468 3.2399952 -1.3233074 0.2495665 2.445736 -5.2711973 -1.266085 7.475831 -2.061561 -0.81614816 1.5292224 4.3041863 0.1663262 -2.2904654 -2.6176562 2.6612263 -4.392156 -2.9112058 2.3332713 -3.008215 -1.4259062 6.517073 3.870865 4.718808 -1.8210628 0.33062473 0.52153194 5.3858533 1.5229963 -5.0360694 3.489444 -3.2816572 9.454905 -4.438087 1.3123088 -0.8892502 -1.9683809 0.5549947 -2.1962318 5.0778384 -1.5861275 2.9628978 -2.650801 -0.3995014 1.4777323 -7.5594697 -5.046322 1.0784541 4.318208 0.99868387 -3.4401634 -4.119605 -3.8440874 3.1451168 -3.325637 0.3006715 0.770636 -0.92917013 5.053655 -3.0917187 1.2728869 0.4660434 3.0121202 4.266296 1.0733533 2.1192918 -1.8851054 -0.3318223 3.9583197 -7.316956 6.28266 2.5624132 -1.862126 4.4264503 4.168052 1.34353 -7.8766413 1.0816312 5.4550433 2.1091602 3.1771345 3.275008 5.783273 4.5981607 -3.943864 -0.16264695 -2.8475242 1.2231771 0.025464654 -4.20145 -3.0738788 2.6156719 -3.1223874 -0.2421771 -3.3091624 -2.1937513 -6.422704 2.7520695 2.5968478 -2.5157993 2.930533 2.530652 2.1429222 -3.0235038 -2.7788906 0.8053644 -4.032504 -2.8871703 -5.196276 -0.87674755 4.478197 1.6895833 -2.1252985 -1.8394115 -0.76828927 3.7413418 0.8673488 1.2958335 -2.8895757 -2.5309167 -0.314964 5.5565896 -1.7353973 0.48115826 -0.5234455 3.7332494 -3.4629486 -0.4967753 2.8655274 -1.8449655 -2.5697012 2.060711 0.7439259 2.692177 3.492691 3.6841161 1.782929 -3.641924 1.9320949 -0.80254304 2.776958 -0.40451872 1.9336531 3.1244922 2.6995306 0.15753004 2.8791683 4.1530175 2.2254817 2.581716 2.654546 -1.2518079 1.2427247 3.5706687 1.2112403 -1.5149176 -2.7112556 -2.3013663 0.11955153 1.9339364 1.1776962 -0.91055703 -0.48204994 -0.27095208 1.5165491 -4.20947 -2.1009908 0.35392833 -0.95794857 -3.7947989 -2.0261364 0.11253514 -1.1050147 2.6368167 1.3925719 0.35992777 3.1362956 -1.9905536 2.7538972 0.7445055 1.1810699 0.43496433 -0.09423067 -4.9182386 -4.3117085 -0.41330525 -1.2332988 1.7037752 -2.5186565 -1.0314298 -1.5486403 2.5623906 -1.5268534 -4.2034802 0.9066928 1.266751 -0.24477233 2.8389502 0.3433572 3.008754 2.7535996 -1.6005106 1.526639 2.1688137 -4.371602 2.2237568 -4.0623503 -0.70285386 -4.101759 -1.424253 0.97291076 -1.7653661 1.6058596 0.69518054 -0.5144322 -2.6156988 -3.8243992 3.241543 3.4536717 -3.366594 0.65502477 1.0667145 -0.89861345 -4.2586346 -6.6020246 -1.7084768 -0.6788689 2.9637344 1.1939015 -4.9429765 -6.5858626 -0.382937 4.6372437 3.1034944 -0.059272826 -1.6553633 7.8136806 -2.0242038 -3.9270499 -8.302872 0.4324245 -1.7965754 -0.7921287 3.7747447	Alpha-cadinol is a cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10. It has a role as a plant metabolite, a fungicide and a volatile oil component. It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol and a member of octahydronaphthalenes.
91773	0.3528213 2.568931 -2.9035354 -4.834359 -3.0077662 -3.3287394 -3.9498267 5.764883 -4.9609528 4.551432 7.7621374 -7.047708 3.7394633 7.124867 4.39541 -3.7844481 6.816138 -0.22054873 -9.079944 3.8942423 -5.4395 -4.365644 1.4122415 -8.681684 -0.39247 -0.7298925 1.4220058 10.021424 -4.7338767 -7.6633663 -0.047145106 -1.8170496 2.7255633 8.624682 0.18150386 6.933607 4.032017 3.457761 0.49190357 1.9882044 -1.8244115 3.0045464 1.3907294 -7.981229 -1.2072047 -2.2044628 9.4660225 -5.122076 0.04116656 7.0841327 7.388031 -1.7198931 4.9605007 4.194646 1.542099 1.12039 -2.2630844 -7.0663624 -3.1682212 0.1309388 0.47443277 -3.026228 0.7229637 4.716703 -2.6655378 1.3941633 1.387376 0.49998146 -0.45521504 2.7952285 0.30720353 2.0334022 -5.3608093 1.7909107 -2.79074 -0.40363777 -6.2455454 3.5635056 8.376719 7.2958727 1.2415131 -1.5399824 2.1670585 2.4148371 0.7211342 -2.249168 1.9018211 -1.9469484 8.1768 -2.4299183 -3.0861237 -3.386021 0.10703561 2.8043766 1.9168347 3.2097633 4.640586 1.4460953 -4.214591 0.6747224 -2.2150965 -5.5068088 -3.3731017 -1.1685823 2.0514576 0.11679279 -1.3463447 -4.821002 1.423952 4.62618 -4.416157 -3.8221993 -7.53751 -4.2187037 2.2268252 -1.9455833 5.366682 2.806419 -0.71713316 7.0549364 0.83455193 -1.9451387 -1.3081746 -2.3648763 5.315118 -7.8932834 7.7980075 6.19395 1.1217839 5.5095015 8.578098 -0.47540343 -10.81984 3.443134 4.595563 2.6723635 -2.610535 -1.8965408 5.635009 7.047974 -6.385988 -1.6762347 -3.0113192 2.030992 9.841553 -11.413555 -2.5862753 2.8657186 -7.6713367 3.2189407 6.115372 -5.961173 -13.211594 3.7634473 -1.1789268 -1.9460065 2.3963006 1.3110446 2.755226 -8.664176 -2.487241 -0.5225394 -4.733215 -3.7223406 4.6062226 -2.7938242 9.514531 7.969968 -5.7061143 -2.4924238 1.771837 1.159189 5.061911 2.2615948 2.423338 -4.65703 6.2376385 5.675806 -5.345062 -0.50518703 9.189807 -0.261813 -5.098039 0.57649666 2.4383743 -0.37425876 -8.465272 6.075801 -1.9210076 2.292756 6.508604 -0.6862225 -0.793718 -1.9787477 -1.4261073 -2.7829227 1.9723502 -1.3088429 0.66277236 0.042897582 -0.8478025 -8.597593 0.73343205 2.974258 -4.3537264 2.1779993 1.0792713 -1.5358665 5.70162 4.57908 0.101106316 8.078021 3.3875086 0.6920589 5.7008934 2.6938677 -4.122666 5.0024176 0.72275645 -0.3611669 2.8979006 -6.7476397 -8.767647 -1.5342885 -8.8604555 1.1483154 7.131928 -2.2437394 1.0764711 -3.188775 4.2029657 11.262224 0.16645846 -4.800362 0.013674289 3.0348275 -2.1834855 0.7762605 2.686331 -1.085503 1.8653135 -1.1633211 -1.6845953 -0.066040754 -3.2586503 -3.2180486 5.870711 1.5225857 -6.9466543 1.5905232 2.529223 7.8445263 6.5081472 0.06801751 -6.014674 -0.14336826 2.9836779 -1.6118518 1.7613513 -7.1094327 0.4590555 -0.83333856 -6.4904876 1.7193834 -6.3004293 1.2389225 -0.30268943 0.18334377 2.3987827 4.3597436 0.8793349 -3.3984573 2.1430254 7.9587526 8.881337 -9.702993 0.7766461 7.829229 1.928099 0.019809917 -10.050512 -5.4290013 -5.4918237 7.3004785 5.148216 -3.289964 3.4081423 -0.52386683 5.520523 0.57786506 5.1133223 1.3207972 8.404801 -5.303618 0.45600492 -8.522923 2.8812866 4.0078487 0.85541016 4.49553	Tebufenozide is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by tert-butyl, 3,5-dimethylbenzoyl and 4-ethylbenzoyl groups respectively. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant and an ecdysone agonist. It derives from a N'-benzoyl-N-(tert-butyl)benzohydrazide.
72715782	-3.3937728 12.116024 6.591002 -0.1292296 1.0309429 -31.728085 3.3174343 -1.6108983 19.76454 6.07825 -2.2116442 -8.429947 -16.745375 14.226371 8.689333 -3.6119325 9.071372 -12.960044 -39.283783 17.875664 -9.116784 -22.883835 -16.720133 -7.026545 -15.244623 4.394046 2.2012944 9.133754 3.1972287 -8.252112 3.5806682 -1.9116249 4.6753807 13.5417795 28.438532 -1.4661387 -8.151443 15.374228 2.640136 -0.5407365 -18.803778 4.8740106 -3.7871954 1.6707983 -3.991602 0.3923951 -1.7597741 10.629062 -0.92497385 33.13639 10.272929 -4.85446 15.5132885 0.026206575 23.582527 1.4161179 -7.068506 14.761524 -6.150412 -2.430418 5.875409 -11.806111 0.33437207 8.950149 -8.5666895 -1.5030231 5.485603 7.7345796 -2.3437405 -13.347724 0.7403414 7.196742 -13.845344 7.7536283 1.4501628 -10.686829 -25.416529 18.678488 -2.0970654 3.6605778 -12.892604 -10.762504 -7.5291715 4.0627503 7.5604954 -2.2736049 14.780973 3.4042354 11.014384 -6.043735 -1.4688905 -1.6885257 -1.3473238 2.8860443 -1.7950616 -8.484965 12.414413 5.8876634 1.0892043 -6.048841 14.594052 -1.803149 -20.996672 -0.06301902 16.26815 7.8143764 -0.31155884 3.6044722 2.5358536 5.483403 -11.084078 10.612463 8.4887705 -4.1222506 23.073278 -15.369382 -6.998924 7.1423416 16.574408 11.971138 15.331097 5.321482 -18.720264 -5.78407 8.481729 -30.917387 24.022442 11.520607 -20.650717 11.718676 -1.1371357 5.2443924 -17.439478 24.177254 33.98931 7.961732 9.303088 -5.5043993 21.470234 21.369911 -13.906565 0.49689502 6.741389 5.218856 33.75835 -8.728603 -13.117039 24.053043 -20.16903 4.0118027 15.208189 6.5349083 -14.457532 5.380625 -1.210353 9.990291 28.821922 14.700659 29.409409 -7.26838 -27.105131 2.7965765 -12.066319 -0.25493512 8.751352 -3.3725994 44.79666 11.021241 -15.358898 -0.99840415 12.669874 17.894989 11.795851 -4.0917406 -5.0351634 2.3316336 17.22389 17.446362 -3.8980718 -1.3020897 -18.188824 3.618341 -15.62722 -0.66135013 1.2387086 -7.2044435 6.223117 -13.491869 4.9439397 -2.3701172 9.499667 8.596715 3.2955728 11.2952175 1.6395026 11.81769 2.1519325 1.290281 2.9930816 3.2930079 3.2611668 -1.2675203 8.904123 20.725904 9.097417 -1.1833198 -5.450482 1.205718 -0.44983375 13.119582 3.6523185 -3.671205 -13.221715 -6.5841246 -9.119697 12.42245 -2.0777938 1.5108235 6.911839 -11.1611595 -4.281572 -4.2798505 1.0438032 14.779249 -5.638814 -16.533646 -15.279487 3.3323288 8.961806 5.6499343 1.3392527 4.0372806 5.9776654 4.0245633 -5.0741835 1.1301783 18.179989 -1.0408566 -21.295368 -9.642416 -7.0184417 -3.7287374 -2.2578428 -1.9601988 13.978874 4.861187 2.338949 -11.206754 -3.3102665 -4.430836 5.0601997 5.0012927 -11.375592 9.724825 12.127489 14.093468 -0.46660447 -23.400225 -10.959176 7.197798 -13.177996 -8.826833 4.345752 -0.83129543 2.9437408 -6.4254284 11.641612 7.017134 14.478106 -1.6317037 1.7034545 0.6781335 0.49527234 0.42841062 24.189146 22.731422 -1.554994 -10.703251 10.7332115 9.713785 2.018075 -6.2063417 2.5749857 0.170219 15.150834 -13.692363 -10.2372875 -7.937366 19.374166 6.1768837 4.610381 -8.426955 27.02893 -2.0405202 6.544299 -21.72089 -3.0330954 -6.8009157 12.12527 5.427622	Beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp is a linear tetrasaccharide consisting of two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), joined by sequential (1->3), (1->3) and (1->3) linkages.
25244870	0.4199919 1.429152 2.0313938 -4.0472856 0.41755247 -4.1543097 -0.40675926 2.4917316 -2.3530555 2.124166 3.8656704 -4.1646724 0.20498484 -2.2208426 -1.0357093 -2.3460014 -2.9589653 0.5113952 -2.674387 0.94632244 -5.323204 -3.511699 -3.096699 -5.4909163 -0.70160383 3.701363 2.2377737 1.846935 -1.3411226 -3.1983113 -0.7897369 -3.6460657 -0.3322145 2.804665 2.7596357 2.236703 -1.1200165 3.7457993 0.4452458 4.982425 -2.33448 -4.621785 -0.6572846 0.38241306 -3.2483985 1.5506357 0.23993455 0.9666994 -2.09247 3.1966476 4.362613 0.759634 1.9796437 2.2100987 2.4833493 -1.8173015 2.376205 0.14929307 -1.0835847 -0.23998652 0.2226919 -2.1609762 1.8901722 2.1838217 -0.65938526 1.3306814 0.96644574 -0.3825754 0.32387722 -0.62816894 0.63129485 1.1531537 -2.5225108 0.4631998 -2.5753624 -0.11000478 -1.9029257 0.15773919 -0.22465405 2.370694 -3.3458202 -2.7319858 -1.1395681 2.153727 1.489031 -2.1078253 0.92717856 2.9996877 1.4949673 1.2541908 -0.08544743 1.8331242 -0.081658125 0.70822656 -1.4884863 0.47240376 0.2501294 -0.62614214 -0.8743537 1.2883507 1.6405439 1.6705152 -2.5119245 -1.3656464 -1.7480031 -0.3116504 -0.16383292 -0.2515567 0.47408935 2.9239497 -2.616481 -0.91588944 -2.3993173 0.5965069 2.4862988 -1.3481534 0.72195065 0.6437649 2.5447824 3.115951 4.2060966 -0.02557505 -3.4297693 -1.0410239 0.3998395 -3.5687962 3.6255064 4.52116 -0.23611453 0.5660945 4.3677263 -0.9740626 -2.5060647 1.6991413 1.7150364 -0.30099216 0.74538726 -1.1462315 5.9283576 -0.97020686 -1.2412449 -0.6124192 2.1406786 4.294803 4.632113 -4.3287735 -0.0573183 3.5870957 -2.0719864 0.87935233 0.72619736 1.1603514 -3.1017673 0.026219785 -0.13502066 0.06355509 3.8166513 2.2031446 3.157228 0.10238831 -3.8607614 1.1087447 -1.5128667 -3.5024 2.669088 -3.4583416 3.3172657 2.169652 -3.1726904 2.3672755 -0.07166618 2.917169 0.0007619858 -1.0109084 0.68722075 -1.3263155 5.331788 2.666014 -3.7535474 -6.4306984 3.5586255 0.23650034 -2.2814388 0.94593215 2.210477 0.47830203 -1.6886778 0.09878746 2.171622 3.318135 3.3456674 5.798527 -0.9662792 -1.0572835 -3.657581 1.4841621 0.07744901 1.5401007 1.7566601 -0.3172729 -3.536725 -0.72465444 1.4543679 2.4796736 -0.36502156 -1.9195733 1.6925044 0.792348 1.3724163 2.0606267 -1.3378776 0.045598194 0.11847725 -1.3806845 1.2484272 0.33103967 -3.618897 -0.48412037 2.0196915 -0.3437562 0.16316533 2.6404183 -1.9164557 1.3338072 -5.5189395 -0.33320007 -1.3464916 -0.020484135 -2.613986 3.2070038 -1.7053138 2.171015 -3.1678915 -1.6253234 2.331339 -0.60840005 3.1519825 -0.21771829 0.18457158 1.231062 2.0416386 0.09157165 -0.1543137 -1.3233562 1.870152 -0.91694224 -0.48367804 0.31386852 -2.8568165 2.8689013 3.5194035 1.3756987 0.36094895 2.6251266 -1.4268472 -0.59421426 2.8493307 -4.862963 0.92444885 -0.8011877 1.2457215 -2.3161786 0.594229 -1.0318202 1.5694737 1.3061067 2.5594695 0.45191595 5.175035 -0.9527678 -1.6212177 0.3469708 2.2706816 2.5459416 3.5206292 0.4023547 0.74502635 -0.6470131 -0.46073598 -1.9176869 -1.8873019 -0.8706982 -2.5937572 -0.8228389 4.504958 0.40630758 -0.0072227605 0.50170887 2.4681957 0.21119711 5.947743 1.048861 1.8412915 -1.6508757 -0.085182086 -3.468251 0.16499117 0.22602728 3.8751898 1.3593187	N(6)-hydroxy-L-lysine zwitterion is zwitterionic form of N(6)-hydroxy-L-lysine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a N(6)-hydroxy-L-lysine.
53262282	0.967638 4.3628883 1.9781615 -2.9182 -4.0690613 -7.4841747 -0.89295894 1.9826708 -1.5532614 2.0302677 3.5185556 -4.5507703 -0.34696755 -1.6056969 -1.562686 -2.0019107 -1.870253 -0.31258142 -4.988456 2.4229777 -5.4536376 -6.1955776 -2.0088494 -4.6051164 -2.4634984 2.2104907 2.8395607 2.9380736 -1.8498967 -4.9820356 -2.0999231 -5.171018 -0.3266928 2.7086067 2.6443858 3.0433586 -1.0441998 3.324239 -0.8465382 7.5776873 -3.8230662 -0.22513795 -0.0043712705 0.0149387205 -2.8088903 2.3530886 0.50546753 0.8242938 -3.5495918 2.079232 6.2157235 1.281003 1.819255 3.0165553 4.022569 0.62635654 2.3663428 0.39194393 -1.3992455 -0.32179508 1.027462 -2.7663066 1.4285121 1.4639237 -2.5782518 1.6733078 3.7477252 1.0629971 0.19909471 -0.12385504 2.9192514 3.9805255 -4.507282 -0.9249796 -3.68132 -1.7617438 -3.479735 -1.1768266 0.07959914 2.4763505 -3.8635612 -5.403297 -1.5050198 1.1207875 2.439225 -3.9907882 -0.41425928 4.329919 1.2986931 1.7582134 -0.6954599 -0.78408974 -0.8372239 3.1113992 -1.2728779 3.403304 1.7149353 -1.2950034 -3.6394122 -0.84263045 3.289914 -1.1751177 -3.4104 -4.0052385 -1.5949979 -3.2052073 -3.1374395 0.61491287 -0.14955924 2.2213912 -1.1855571 -2.6397543 -3.022096 0.71692264 3.4285905 -0.34753093 1.0680746 1.3215473 2.403625 2.071385 2.5820417 -1.3239145 -3.5551684 -1.9005945 -0.14838237 -1.5685368 4.8557982 6.304612 -1.1580198 0.21754906 3.5011156 1.0189645 -4.4401364 2.1747475 3.6715157 -0.028793402 -0.07259092 -0.9951537 7.479405 -0.64968026 -0.6189548 -1.1198161 -0.7765324 4.485529 6.118598 -5.551526 0.29199767 2.521962 1.6293323 0.5799296 -0.019414335 0.73682797 -5.0169864 -1.4676847 1.9353225 1.4044745 5.6535344 1.693084 3.0194938 -0.21483253 -5.5267735 1.8237796 -0.39022386 -3.7733026 0.8857218 -4.663969 5.9397326 1.4739952 -2.9250188 2.0919335 -0.70628905 3.657413 2.0995178 -0.12847985 -0.100759685 0.20726867 5.3967667 5.4282517 -0.8617832 -6.2240033 2.618383 -1.3225375 -4.931391 1.3715296 0.77531433 -1.2026308 -3.458714 1.3945034 2.8222692 2.4006848 4.632373 5.675544 1.8243448 -0.8934149 -2.563978 1.9088705 2.8641856 1.3297741 -0.58442646 -2.3222446 -3.9681082 0.005338207 2.1051598 3.3298266 0.8577225 -1.256616 2.1080477 1.1289357 3.818635 2.6802514 1.8487207 -0.7889228 0.3972921 1.442805 2.6453562 0.37275955 -4.3240733 -1.8683597 2.7064707 -0.10688596 0.5004401 1.9786835 -2.3365521 2.3304894 -5.9431357 -0.17975904 -0.4009154 1.5647116 -3.3344631 2.1791213 1.0083104 3.4313397 -2.9842396 -0.7174899 2.8434293 -2.032903 2.6951458 -1.6568942 -1.8553315 -0.94648254 2.1463084 -0.2920372 -0.8406681 -1.2354398 4.055203 -2.1203754 -1.1619333 1.5838041 -2.3343956 0.49235526 4.7819633 2.7804174 -1.2355375 3.3823943 -1.8128932 -0.2318004 2.9853005 -2.3871121 1.156571 -0.19296527 2.2030098 -4.244677 0.63256735 -1.436895 -0.9470276 2.131754 1.2917694 0.5531881 4.0684175 -3.2482088 0.6356111 1.2461586 1.588598 4.065945 4.8476777 1.6111298 1.0697705 -2.8840806 -2.362606 -0.56903523 -1.7875286 0.6856998 -0.6159437 -0.68657345 4.022045 -0.43753862 0.22031167 0.55867046 1.730929 -0.09070087 7.041199 -0.06482752 3.3750408 -4.848572 -0.9174297 -4.3030453 -2.087188 0.25533968 5.082625 1.6054754	5-dehydro-4-deoxy-D-glucarate(1-) is a dicarboxylic acid monoanion obtained by removal of a proton from one of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucaric acid. It derives from a D-glucarate(1-). It is a conjugate base of a 5-dehydro-4-deoxy-D-glucaric acid. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucarate(2-).
6426903	0.59886307 1.7508843 1.1345966 -3.5274706 2.0909674 -4.945897 -1.8253034 1.4119872 -3.3901176 1.8445688 4.7276797 -5.0863137 0.94141114 1.9791038 -0.62044615 -3.2461267 -1.2975657 0.40816945 -8.168755 1.4495815 -3.2047458 -5.0396457 0.2895111 -3.910152 -2.3232765 2.9959323 0.023667369 6.399692 -2.1244113 -6.6894703 -0.95218706 -5.2944493 -1.8505138 2.7348993 3.539042 3.9406252 -1.9140309 8.261397 1.1949949 6.124934 -3.2679565 -2.4856718 -1.5644835 -1.6022943 -7.2619767 1.0835255 1.6107512 -0.2132489 0.13514782 1.8129247 5.059687 0.27993515 4.4690914 0.8085698 4.624439 -2.5172637 2.5988626 -0.9317977 -1.8149006 -2.505958 0.38732973 -5.337503 2.632131 4.94113 -0.27161002 2.3590896 1.8270296 -0.49849665 3.1505265 -2.6321094 0.082707345 2.5321763 -4.9350524 2.299302 -1.2516493 0.7540267 -4.612647 1.6950856 0.8443194 3.8856714 -2.5914245 -1.2252394 -1.7429363 3.49591 1.8728482 -1.4479432 1.8803151 2.8324597 4.6302166 -0.7983296 -1.6731627 2.1087172 2.490487 0.3506037 -1.7829962 2.2127495 3.076807 0.5661505 1.8197491 1.1329172 2.4261577 0.049282596 -1.2461808 -1.4216495 -7.0525827 0.8342012 -0.85672563 -3.6584306 1.7592376 6.1289167 -4.479269 -0.68287593 -6.597755 -0.9106069 2.174082 4.43585 0.6856973 2.9033217 2.27726 2.4246435 6.201696 -1.2274189 -2.1055937 -0.7612522 0.7942698 -10.748279 7.212353 8.76587 0.20222083 4.262403 5.643933 -2.981106 -4.0393267 2.413634 3.2301793 1.4697412 1.162066 0.58650047 9.421141 1.4275423 -3.8308644 0.91254485 -0.4373125 2.581232 7.395838 -7.3428273 0.40329564 4.5394344 -3.3889034 0.8834444 1.4687712 -0.02640967 -8.711071 0.9120095 -1.9444748 2.3305092 2.72934 4.7829294 8.675043 -1.3746005 -6.016418 4.2781873 -2.4062853 -5.4889684 3.3708014 -3.3524318 3.0645823 6.0515285 -2.2545383 4.498307 4.081908 6.84139 0.51488936 4.423391 0.000105679035 0.3666239 9.946083 3.5018444 -4.9695525 -7.0853357 3.2756474 0.7358821 -3.8135462 -2.6300454 4.025804 1.1935365 -6.5344768 3.2046309 1.3377156 4.372066 6.2942853 9.251792 0.45917648 -1.7335188 -0.7901515 -0.5892503 1.8468984 4.4774256 1.8257244 0.17504461 -3.9706156 -0.99713594 1.535107 1.4674191 2.0614796 -0.27810788 1.9154592 0.113006294 2.8251503 2.899493 -2.6338055 -0.37874517 0.6087328 -2.462883 -0.31383628 1.0648439 -3.0212803 -0.46049017 4.950335 -0.6158894 -0.9821729 4.358853 -3.5430224 2.3145585 -8.068373 -0.74878466 -2.5287595 1.3973882 -2.193178 1.3719463 4.6464643 3.0631552 -3.341099 -5.1942124 4.284036 1.6363149 6.45506 -1.1353923 -3.781716 -0.12344499 -0.09442024 1.56036 1.7248433 -1.4546466 2.1942928 -0.9401931 -0.24211723 1.439425 -2.1754696 1.2993132 2.9339397 3.4894567 -1.0253831 0.3165698 0.42417163 -0.30945367 4.540313 -1.257592 -1.5704089 -2.921149 3.7109587 -4.221998 0.025155663 -3.2608566 4.819085 2.4462197 0.60455203 -2.831203 4.565191 -1.4322345 -3.0491223 -0.7520026 4.7831283 4.9394193 3.2954445 3.0149727 -0.3380071 -1.7407167 0.6350739 -4.1121087 -2.8985796 -0.24100262 -1.4174243 0.5140148 3.5853052 2.3325782 3.5297163 -2.9588206 1.7028611 -0.809893 7.9468203 3.2505863 4.236451 -3.4759767 1.8494418 -7.384864 -1.4106447 3.344107 3.3768198 3.5658183	O-valeroylcarnitine is a C5-acylcarnitine in which the acyl group specified is valeroyl. It has a role as a metabolite. It derives from a valeric acid.
9898272	-7.2457395 8.09049 -0.03297454 -5.5397167 -2.8793433 -14.672932 -20.847776 -9.942385 -1.1091951 4.3407116 28.364391 -26.728481 0.23346184 42.796337 15.9445505 1.4691293 15.581074 3.553458 -30.612963 23.654673 -3.375239 -4.4767866 1.7765659 -20.223812 -9.027083 2.0731149 -9.46761 37.7777 -7.412737 -3.3778129 13.149623 -9.313065 8.830561 16.602554 8.748057 6.975143 -4.69879 14.751909 3.1515741 -8.439148 -3.7014284 9.575041 -7.6753855 -22.003317 9.368935 -28.513838 16.637169 -22.132286 12.301178 14.595401 16.4276 -14.56674 13.360727 11.797243 6.1474996 5.3938265 -8.683226 -3.6082253 -12.785618 -9.3888855 -13.203698 -11.473573 -16.182148 27.845594 9.892917 -14.115056 3.0681903 -4.0962243 8.786577 11.657915 2.2920506 0.029750079 -5.5077524 6.76361 -3.5318933 -7.9471226 -28.284492 37.86119 21.882614 22.009495 -7.757464 -12.708537 -6.552028 3.8127031 8.389932 -5.0381055 -9.238202 -10.6486225 47.739513 -12.170198 -9.859072 -6.0407205 6.823289 0.7990632 5.972085 7.9823303 11.062766 1.2183774 8.1472 0.40183142 8.492706 -24.208323 -19.656286 -8.912048 -4.386663 16.389423 1.0468785 -32.382072 7.826109 18.24248 -12.825264 -1.1344057 -19.942814 -0.82274634 18.533377 -3.7210166 0.827932 1.3780063 6.1017036 8.523211 19.661722 2.697121 -7.057128 -0.54210746 24.026918 -40.100876 29.223028 13.644215 -15.245944 17.510647 12.432423 -3.4710324 -26.751657 13.598184 27.654354 14.96787 5.547065 6.202414 17.234802 18.572964 -22.738537 -0.7394984 -11.767773 4.483126 23.626633 -28.991282 -6.437817 7.8593535 -16.41603 11.657703 12.836513 -4.628791 -33.52924 7.2382965 -9.2827425 15.504281 18.956844 6.5820055 20.938229 -19.11441 -29.012785 3.5088959 -13.708569 -10.354136 24.61463 -11.621537 26.49506 26.596525 -13.14527 1.1837629 16.743902 12.794637 11.46715 1.4773477 5.232404 -6.272339 14.854345 19.337423 -20.902506 -3.8113174 8.454985 7.1294546 -16.063208 -13.620132 17.32809 -8.517594 -16.433332 13.868273 3.6006997 13.075873 5.1264796 4.1925235 9.461254 -2.716568 -9.570627 -3.9195657 6.10331 -5.719917 5.869543 2.0960684 5.1381545 -9.061214 14.153764 13.357721 5.3201413 -3.5395267 -8.148681 4.0626893 3.5071745 15.679145 -15.49898 4.5154004 1.9517068 -11.466887 8.307038 6.3752193 -4.6305003 10.377018 7.0190034 0.7802463 16.982328 -16.926008 -16.833464 4.3068914 -25.801886 -12.313696 19.020208 -5.315158 -1.9587888 -6.7976832 15.198727 26.222015 -2.0893884 -16.15174 2.0520597 11.312711 4.144617 2.1772516 -8.79794 -1.2256192 0.31345472 -11.810806 -4.4052596 -5.5941763 0.88743556 -2.0450666 14.466179 0.17599353 -4.7967386 1.4900916 -5.3453455 14.447452 19.158447 -4.6938405 -7.22897 -1.5803378 6.7545724 -21.384623 2.918402 -13.767354 -7.3546305 -14.060827 -9.9916935 4.91862 -9.370239 -1.7037301 -13.78311 0.99644816 2.540872 9.740838 1.0930934 -17.403639 10.355466 26.012255 28.162523 -6.6875706 7.247444 4.369412 7.899098 -8.606179 -34.509567 -16.67691 -33.828575 14.690193 22.855915 -9.143165 18.605742 -4.8110332 15.506558 -2.7441025 8.112335 3.4410677 29.40353 -9.463162 12.57348 -18.085316 -3.6537535 -5.674285 6.2742357 24.930138	(1R,2S,1'R,2'S)-doxacurium chloride is the dichloride salt of (1R,2S,1'R,2'S)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium chloride.
307904	0.49103567 2.9004521 -1.8317091 -0.8698703 0.5892319 -1.0038819 -3.6591485 1.3542151 0.04341048 2.051026 2.089214 -3.2280462 0.4209927 2.6738687 0.5200794 -1.4298329 0.89671564 -0.43799305 -3.986723 1.5713025 -0.8971997 0.3883146 -2.4130452 -1.194842 -2.2435596 0.035948917 -1.523768 0.6963378 -0.57581985 -2.4210858 0.36320773 1.7161454 0.9640831 3.0106387 2.2728324 0.33699495 -0.039034504 0.32723665 1.8862981 -1.614656 -0.65465033 0.6086217 -0.08506387 0.7910936 -2.2217371 0.43600976 1.9048526 -1.3854307 -0.13166359 -1.0434613 1.4312484 -0.79813844 0.91861373 0.77880263 -0.16618189 0.58730394 0.35676733 -1.612193 -1.9740686 -1.912271 0.26267236 -1.5158684 0.80710155 2.057919 -2.009287 -0.86211306 -0.616214 1.0051402 -2.1554813 2.7664974 0.22455001 0.3689478 -3.0367758 -1.5954077 -1.2674282 0.89066064 -1.2340522 1.3969867 2.672278 2.2136822 -0.15618835 -0.9619081 1.2983357 2.7648847 -0.7700152 0.6909762 1.1391168 0.9091057 2.2645988 -2.6993082 -2.8879108 -1.5673355 0.16434698 -0.5043479 -1.1839504 0.39035636 0.12458458 -1.4409567 0.083256766 0.70417553 0.8222018 -0.93729323 -0.92635494 0.17813821 1.0144956 -0.2817749 2.1341429 0.7613906 -0.89921296 1.9133505 -0.6240224 0.044986703 -1.9875382 -1.9315407 3.1441367 -1.2503846 0.56045 1.0637469 2.5629401 2.26949 0.75157243 -1.5109627 -3.53916 0.6340955 1.6774195 -0.7511242 4.3515263 1.240951 -0.0041173445 1.3345377 1.7123065 0.09683979 -2.7918265 1.6715275 4.1872144 -0.22140084 0.558848 0.0042464696 2.519543 1.9644626 0.80670244 -0.3836868 0.29025042 1.4827685 1.8393154 -0.40249687 -2.6606722 3.4388936 -3.1308804 0.56546795 2.7425213 -0.037979014 -2.503017 -0.16408381 -1.7099537 -0.4802888 1.3225511 1.5263128 0.8173654 -2.950908 -0.00538275 -1.4889665 -3.7604005 0.502609 0.49229017 -3.6340206 4.6812043 1.560739 1.2466366 0.008943585 -0.40251553 -2.914709 3.5966144 0.03727387 2.1768093 -0.10191372 0.56955796 -0.19800949 1.0520023 1.7897891 0.39225185 -1.5814306 0.85312843 -2.1515965 2.4831305 0.0384266 -0.6125763 1.0245577 0.35683042 -0.34075606 4.938745 -0.59514135 -0.6071594 -1.485385 -0.8266099 0.89054006 -1.5181764 -1.2853434 1.4193822 -0.66389954 2.0662475 -2.171563 0.2791396 0.1068216 0.010888539 1.4169031 0.75923884 -1.8135406 2.673694 0.78358406 0.48646995 3.670477 3.0831232 4.594288 1.9922867 2.9491744 1.2991076 3.1683705 -1.4259655 0.3391584 1.1002922 -7.002033 -1.6446817 0.07540864 -3.8425066 -1.0285892 1.6710179 -4.57275 0.5960251 -1.3850282 -0.784762 2.3723304 0.11302921 -0.60059893 0.28619656 2.3639145 1.2613442 0.37322465 2.459974 0.017653659 0.8882076 -2.9476395 -2.2474937 0.38222632 -1.0631498 -0.9748823 2.4695132 0.39025375 -0.20931146 -0.68319035 1.8862542 0.50706786 2.322482 0.2971252 -0.4480682 1.6467755 1.0387022 -3.1411474 -0.10400987 -2.623903 -0.21070118 -0.49895722 -2.6941726 2.07332 -0.7431089 -0.58125186 -0.1959382 1.8080703 0.8545805 2.0713265 -1.1860932 1.5472604 1.7899506 1.3704469 3.6158276 -2.681357 1.7215887 -1.2430856 -1.4151105 -1.2917149 0.3187811 -1.6109251 0.22822241 0.74383825 0.69429094 -1.5929266 0.66478777 -0.05202351 -0.8617628 -1.8922546 1.8139856 -0.42985377 1.0596583 -0.9656496 0.9769962 -1.9805787 0.8624447 2.504625 -0.9867551 -0.72021186	1,5-diaminotetrazole is a member of the class of tetrazoles that is 1H-tetrazole substituted by amino groups at positions 1 and 5 respectively. It has a role as a metabolite. It is a member of tetrazoles and an aromatic amine. It derives from a hydride of a 1H-tetrazole.
6602503	-1.4374859 6.573245 3.9174402 0.4244218 0.8858209 -17.233475 1.5534585 -0.8578303 10.702007 3.0443606 -1.4710854 -5.0317535 -7.988377 6.8271456 3.8830383 -1.3760723 4.33039 -6.55914 -20.563519 9.076386 -4.3029375 -12.541453 -8.776035 -4.339678 -8.220132 2.6491082 1.5448529 4.2589564 1.7237074 -4.840096 1.367829 -0.6607525 3.2377489 7.3009424 14.560017 0.091272965 -3.840092 7.671244 2.1205711 0.08845433 -10.234194 2.5234985 -1.4097989 1.4761301 -2.6171482 0.8399503 -0.3124076 5.1206374 -0.86525583 17.130165 5.4702725 -2.067902 7.735358 -0.13341254 12.233904 0.7751868 -3.2735438 7.3361526 -2.4381716 -1.3316545 3.473248 -6.4349594 0.569746 4.4495955 -4.510977 -0.6451804 2.7096288 3.9366863 -1.8923613 -7.2836633 1.283129 4.121378 -6.485106 3.9771228 1.2933872 -4.8644834 -12.36065 9.740384 -1.8004444 1.3637407 -5.9911942 -6.51747 -3.9001155 1.8533571 3.3445852 -0.9163459 8.311898 2.0483537 5.6208835 -3.3015265 -0.5849832 -1.3800513 -0.1438664 1.7876015 -0.33531216 -3.903972 7.4713297 3.097991 -0.16141176 -2.9865088 7.0086927 -0.2802006 -11.253563 -0.23803946 8.4930725 3.6431854 0.37788272 2.8496912 1.9986479 2.4855456 -5.6357207 4.9028273 4.486587 -2.5732243 11.979339 -8.028173 -3.7825072 3.5845575 8.819235 6.110908 8.100464 1.9373224 -10.350738 -3.3796158 3.7128315 -15.548108 11.785038 6.478712 -10.620242 6.7340317 -0.5926229 3.5804396 -8.466797 11.338957 18.215624 3.8320508 5.391225 -2.3550231 11.625655 10.810101 -6.3723984 0.8350409 3.8618982 2.678613 18.176285 -4.7064443 -7.28324 12.334851 -10.280867 2.1327953 8.70341 2.8027415 -8.077881 2.8117614 -0.60600805 5.7890415 14.796816 7.421427 15.313517 -4.042283 -14.028404 1.5736194 -6.207472 -0.9722417 4.66756 -1.9992158 23.590239 5.584299 -7.0584645 -0.14801425 6.646129 9.03724 6.680348 -2.5363872 -2.1207194 1.9403056 9.805957 9.034957 -1.9922568 0.2594002 -9.099349 1.5498705 -8.710959 -0.35608757 1.3199137 -3.4308257 3.8826811 -7.6151414 1.7395056 -1.7238688 5.902849 4.4769707 1.7484324 5.302132 0.7221008 7.005145 1.1046791 1.3642669 1.4972544 1.16759 0.9607199 -0.8718585 4.4540524 9.887479 4.442588 -0.96285516 -2.5998867 0.072926104 -0.025442723 6.6830163 2.5356472 -1.2734144 -6.864937 -2.8698626 -4.678679 6.709279 -1.8694532 0.87652063 4.476974 -6.3915105 -1.9369222 -2.265652 -0.049320772 7.927948 -2.702282 -8.650939 -8.032917 1.146948 4.5642705 2.1348348 1.1382021 1.674978 2.8899558 2.6329987 -2.9152212 0.38795137 9.899615 -0.0683036 -10.500328 -4.984873 -4.1482663 -2.8804564 -1.9620056 -0.4558124 7.7063007 2.3104453 0.8035198 -5.95472 -1.6236228 -1.8526735 2.5409093 3.0066757 -5.654485 5.097193 6.671944 7.970671 -0.2638049 -12.345539 -6.3951206 3.2048857 -6.69077 -4.462781 2.3695674 0.26406187 1.3505148 -3.4132788 6.7396603 2.9126477 6.6756606 -0.4824998 0.38535154 1.3886657 0.288988 0.17637773 12.398621 13.051079 -0.32364333 -5.665945 5.762554 5.074441 1.5690956 -3.363326 1.101038 -0.8006109 7.9421678 -7.1391478 -5.016153 -4.3313975 9.742974 3.6299512 2.4351676 -4.5761003 14.725154 -0.68930113 3.5771785 -11.207775 -1.2378445 -3.274611 6.4018884 3.5071743	Alpha-D-Galp-(1->6)-alpha-D-Glcp is a glycosylglucose consisting of alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-glucose and an alpha-D-galactose.
92136205	-15.162187 36.672806 16.762772 -8.926804 -5.7339835 -92.73329 10.203852 -1.1460001 50.522705 21.575054 5.254757 -22.617586 -39.944622 19.472359 20.098724 -9.611306 25.733862 -39.934597 -108.44944 55.00832 -28.894371 -80.0121 -55.63112 -26.789976 -37.62084 12.129961 20.453318 33.616314 5.9308124 -35.28328 14.287125 -18.632412 10.518281 44.720448 74.22927 7.6380672 -24.551235 51.62334 8.514752 3.5190067 -50.03592 26.994205 -1.107589 1.7359728 -18.986586 -1.1305943 -4.815489 35.471516 -14.344919 95.370995 41.099194 -13.579903 47.358067 16.167612 69.71025 3.3765552 -12.162357 54.537563 -16.776592 -13.325373 28.86392 -36.797424 11.020977 35.56576 -34.567654 0.3732175 31.166471 16.115633 0.39908904 -31.700653 4.650559 22.655563 -58.683197 16.420906 -2.2512417 -26.933365 -79.88625 50.123367 2.074302 16.18851 -52.917557 -37.975758 -25.49676 17.92148 31.681417 -20.453947 40.081455 15.565947 45.420933 -11.524535 -6.4317474 -0.9899143 -0.74602735 26.154488 -11.566282 -8.931612 43.108414 8.678916 -6.794053 -19.359646 49.768337 -6.2363296 -67.32671 -10.362434 37.825813 12.806751 -16.131006 5.670732 6.187406 33.033085 -36.181374 22.049706 8.453992 -6.144097 70.02725 -43.85769 -21.277264 30.363253 48.82898 38.88613 37.32492 17.52642 -53.259586 -18.084318 38.855885 -87.52765 77.47922 47.692112 -55.40948 41.053646 2.337341 28.658642 -71.95354 80.66378 101.442276 13.834409 17.32465 -14.761343 88.85262 63.314568 -34.4756 -5.087082 12.39397 27.588598 102.54492 -51.695316 -34.308155 79.049866 -54.325203 7.5931554 30.22173 23.990734 -52.682877 21.960865 9.45884 24.560474 88.24087 51.91654 94.59069 -22.400078 -89.884056 -1.8170899 -46.694443 -4.674883 24.242558 -15.4687195 128.05493 36.521893 -58.601135 3.1024282 36.179962 52.036293 44.08792 -11.420791 -18.029818 2.0361576 78.21545 72.067924 -20.155106 -15.19835 -45.929955 5.471439 -50.72575 10.478998 9.454511 -9.51714 6.839267 -30.959024 21.897718 -0.36445588 37.840797 27.916744 17.031713 24.057869 7.758957 34.308056 18.242908 7.5874887 13.687893 9.5297575 -2.2036831 -4.658882 27.064083 62.87214 25.443977 -6.2872167 -1.9041424 -1.071315 0.22743478 35.501137 16.288551 -13.09557 -31.921314 -14.657095 -16.891834 40.794514 -17.038805 -4.91252 28.737696 -21.277664 -5.9030433 5.8033442 -11.287617 49.299885 -30.614775 -39.197937 -44.912815 25.69036 11.017269 32.247196 0.1461479 13.956186 6.681093 0.76820326 -2.58719 5.005438 45.413883 -1.6987615 -69.835236 -36.90606 -7.341469 -0.8996687 -1.8630009 -15.656503 40.311096 5.098721 4.4079924 -31.334467 -17.995932 -6.754008 23.535448 17.45234 -26.327526 29.341082 23.614687 34.80319 5.3560247 -64.32118 -26.185112 16.163082 -28.980276 -33.893284 10.785204 -7.614094 10.237217 -17.730186 33.19785 28.370634 52.776066 -19.136658 7.212723 5.112371 3.661789 8.026982 71.789185 64.668846 -13.2851095 -32.14958 32.450928 31.066338 -4.0773683 -5.5332165 14.727466 5.15301 47.860256 -41.933002 -27.984486 -12.337881 56.81189 12.161139 36.104027 -39.038704 87.826904 -14.590845 16.08196 -81.05812 -16.742085 -18.527304 43.50284 24.147587	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-alpha-D-GalpNAc is a branched amino oligosaccharide that is an undecasaccharide derivative in which two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl pentasaccharide chains are linked (1->3) and (1->6) to an N-acetyl-alpha-D-galactosamine residue at the reducing end. It is an amino oligosaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
51351701	0.40378803 1.4787316 2.0182226 -3.61563 -0.43492627 -5.144874 -0.6287392 1.274698 -2.1256633 1.93114 2.5741942 -2.954627 0.39792776 -0.88907313 -0.48364818 -2.3768785 -0.9681598 -1.605025 -2.5484254 1.9041425 -4.974164 -3.6704113 -3.4611545 -5.0104074 -1.7398443 2.7878542 2.323131 3.282623 -2.0772078 -4.7451653 -2.074816 -3.6620696 -0.06731067 3.992429 2.8051355 1.4642154 -2.6315546 3.161309 0.6862003 6.180904 -1.2986354 -1.7443027 1.011604 1.9184928 -3.464886 0.17215985 0.81262994 0.48818487 -1.8348008 1.9607807 4.220764 -0.20868343 1.9674034 3.520482 4.324868 -0.74567866 2.8064256 0.53666973 -1.1259568 -0.4028827 -0.4434457 -2.0610151 1.7413726 2.834161 -2.4011548 1.7485607 1.6010084 0.80326754 -0.34066144 -0.6250705 1.4041706 2.3857408 -4.0850797 -0.9733151 -3.2328749 -0.93335843 -3.0157406 -2.2432754 -1.0389565 0.8129122 -4.108383 -2.2627425 -2.0457158 2.0559912 1.8684181 -2.0548964 -1.6431186 3.2767835 0.15468784 1.4825184 -0.8914355 2.2196555 -0.7200762 2.4167576 -1.6484061 0.2864209 0.40720525 -1.4958113 -1.3060036 0.93537563 1.1254587 1.2345127 -1.2772198 -1.4762752 -1.6563588 -1.4357407 -0.7842851 -0.49089128 -0.24637066 3.911517 -2.538238 -1.7996634 -2.9222531 0.8966054 0.5155622 -1.704972 1.4781457 0.5374349 2.8064075 2.2161107 2.613476 -0.24606276 -1.4600588 -1.2173642 1.5224663 -3.0777564 5.3480363 4.234071 -0.531952 0.7877037 4.207917 0.23027802 -3.127806 3.9401393 1.431212 0.43694556 -0.3625112 -0.74028975 5.811389 0.13861932 -0.13623458 -1.1656982 0.9467019 4.490487 5.144677 -3.133004 0.13362123 2.9185283 -1.6303531 0.5353509 -0.4681145 0.69891834 -2.2521527 -0.22218898 0.010327712 -1.2963439 2.0828946 1.1204442 3.2488878 -0.97391313 -6.2459674 1.5518353 -1.2812196 -3.9883752 1.0588301 -4.488118 3.5306926 3.119483 -3.5601885 1.5671748 -0.76679647 2.1557367 -0.13700217 1.0867251 0.87255883 -2.3345425 4.896579 4.5140715 -2.3908117 -6.196832 4.225328 -0.5211957 -1.690964 1.7343572 1.7112678 0.48930645 -3.0018718 0.11044118 2.1660972 3.4287403 4.4337306 4.04669 0.5671728 -1.6491468 -3.407788 0.9158668 0.68880224 1.1183221 1.4455413 -1.9385525 -3.7329764 -2.136536 1.2128862 3.978605 -1.8438188 -1.3595582 2.81887 1.5448953 2.4614494 2.002112 -1.7856112 -0.33386907 0.058391295 -0.6120935 3.155705 1.3631896 -4.5941176 -0.9716853 1.5596673 0.92306405 0.3324806 1.4983835 -2.832485 1.8172529 -6.261778 -0.34615558 0.3208629 0.1230033 -3.1275527 1.5744224 0.28827465 1.7535808 -3.8709674 -1.6010276 1.6606455 0.6396357 3.0632896 -0.87580425 0.23318943 1.4267378 3.654009 0.58218753 -0.053956807 -1.8123776 1.6208415 -2.401575 1.8191843 0.22373076 -2.2923088 0.67116773 3.8487 1.3596976 -0.5704635 2.2378879 -1.4680539 -0.08095585 4.361802 -3.4384267 0.7068708 -1.2698169 2.775151 -2.4339375 -1.5880998 -1.7811767 0.43866953 1.604598 2.028477 1.3553702 4.9159594 -1.4940641 -0.7877456 0.06903738 4.8050413 5.089774 4.0385365 -1.1491807 1.6648185 -0.54234356 -1.9085364 -1.9748192 -2.2901087 -1.0960953 -1.8939979 0.62686336 3.5340965 0.5698944 0.8664632 -0.046125885 1.4821684 -0.103039965 7.846529 1.0819771 2.6329026 -2.3724577 -0.59779054 -3.0468614 -0.74998623 0.32562643 3.8007798 0.14712314	N-carboxy-L-methionine(2-) is an N-acyl-L-alpha-amino acid anion derived from N-carboxy-L-methionine(2-) by removal of a proton from each of the carboxy groups. Major species at pH 7.3. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-carboxy-L-methionine.
9840292	-0.6089025 6.539892 1.8288991 -2.5657945 0.5118572 -13.79683 -3.1848798 1.5208063 2.2901258 3.1643124 5.1229944 -6.579393 -2.0436752 6.259971 4.398346 -1.9461113 3.7749918 -3.1200776 -15.6107025 7.9303126 -4.7390604 -7.9044166 -4.2586756 -7.892863 -4.932355 0.7716233 2.2061858 7.8506927 -1.3601573 -4.9525075 0.23837587 -0.78310674 3.1264822 5.395456 9.2040615 2.7171416 0.054932527 5.6322603 1.9024981 0.89907724 -6.0286746 2.761223 -0.41153592 -1.9106054 -1.4733235 -0.20182258 2.6141179 1.0998659 -1.0538833 9.047034 6.4078307 -0.036876738 3.7127588 1.2819506 5.0702477 -0.19424793 -3.854219 2.9059339 -1.6767584 -1.1910055 0.78184617 -2.5013509 -0.70710886 3.0857685 -3.2367942 1.3403912 1.1452816 1.6275802 -0.10829756 -4.427819 2.0799048 3.2201893 -5.1251965 2.5200315 -1.3841313 -4.365182 -10.763976 8.816535 2.680043 4.853507 -2.1871037 -5.5403895 -1.8663625 1.4043508 1.4489455 -2.041368 1.1298304 0.008957483 6.1187696 -3.4501941 -0.6445912 -3.9072156 0.73605937 1.9906272 0.1641792 -3.2179253 3.9201033 0.3022717 -4.402201 -0.97214943 3.722702 -2.1029034 -8.122632 -1.1803107 5.071392 3.5415182 -0.398597 -1.530533 2.2065125 2.2112992 -3.5340486 0.5347402 -1.1320118 -4.1853647 9.346469 -5.9042377 -1.065475 4.8632503 5.33326 6.4727235 5.906336 0.15703538 -5.8612614 -3.0001318 6.079562 -11.717649 8.631277 6.881663 -6.9748077 3.5775697 0.83411115 1.3756782 -8.725031 6.1667056 11.898888 4.259171 1.6399474 -4.827669 8.379886 8.386004 -3.5970192 1.3516512 2.259031 3.2432685 14.381803 -8.212753 -5.5729313 7.7940884 -7.0824347 1.8034375 7.575015 -1.1919124 -9.069895 2.428966 -0.37131524 3.2542899 8.225324 4.2369585 10.154907 -5.764361 -8.870098 1.0309209 -3.0687692 -2.161771 6.280617 -1.6868334 16.6037 6.3663135 -5.5180283 -1.3963004 3.0865574 6.198564 5.8887563 -1.137788 -0.64180136 -0.09183345 8.370533 4.1290855 -4.006242 -0.055324078 -1.128438 -0.88409424 -9.165076 -1.3023233 2.3779473 -1.5526428 -2.5516634 -3.7805052 -0.8096117 -1.0583462 7.4321833 2.0561457 2.1046653 2.293959 -1.2445008 4.0342884 5.0406737 0.22612235 1.5525236 0.59676826 0.7981081 -3.5272663 3.2104247 6.604449 2.2958195 -0.8577272 -0.9705037 -1.7823952 3.7469227 3.5762234 -0.12491755 2.3953896 -1.2214226 -2.0861936 1.4890776 3.5604448 -2.115003 -0.32354736 2.8237574 -4.96541 0.16003121 -2.8264546 -5.4957104 3.6241283 -4.5086255 -2.5914645 -2.2211473 1.5347415 2.9619257 1.043964 1.78829 6.054918 1.8612802 -0.6506174 -3.6610646 -1.4841046 3.6712883 -0.81074035 -7.4027605 -3.4624398 -2.3399153 -3.191245 -1.4452716 -0.5143791 3.6278982 0.5938078 0.45675433 -2.6625319 -3.5895576 0.7524422 2.6350393 4.6015525 -2.154304 2.1030755 1.2775334 2.9975953 3.0252259 -8.066051 -3.2333095 -1.908081 -3.813405 -5.148099 -1.8915892 0.34919202 -3.2114394 -1.2225444 4.6876507 1.4374638 4.0393357 0.1110795 0.7444589 -0.7871559 0.8536555 4.5633674 9.217551 6.1953163 0.829064 -0.051186472 3.0032263 2.044905 -4.023357 -3.3206491 -0.96742034 2.8055093 4.89586 -4.4932256 -0.07853999 -2.7332234 7.4110665 3.2018225 2.1304774 -1.7659218 9.890217 -1.3378859 2.491821 -7.733262 0.30003583 -1.4904592 5.1913233 4.570321	4-O-beta-D-glucosyl-trans-4-coumaric acid is a 4-O-beta-D-glucosyl-4-coumaric acid in which the double bond has trans-configuration. It has a role as a plant metabolite. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-4-coumarate.
52922058	3.2892628 10.862008 1.1482298 -8.928039 -3.3354816 -8.523993 -6.933906 1.7717663 -13.728825 9.029297 16.519382 -8.911121 6.0607634 1.1815157 2.2901654 -5.4586296 7.4673777 6.830986 -15.118285 5.096251 -1.6517651 -3.4023736 0.36147568 -11.531517 -6.9921837 6.519542 4.303672 13.408482 -6.6105385 -9.668712 -0.7255075 -8.232465 -3.9736078 7.293293 16.712261 10.886219 0.27695677 11.635837 1.053381 10.1364975 2.0609493 -10.544512 -3.0124123 -1.9253886 -12.923661 4.3186517 -0.1134595 3.2006829 -5.519781 7.0383725 11.595849 8.2495165 9.057223 9.186819 4.9436426 -5.670075 -1.8113977 2.3869312 0.9553991 -5.7908792 1.2201396 -12.092402 0.95356923 15.356138 0.3862027 3.265028 4.913881 0.9670593 6.4967275 -12.583656 6.8285694 -0.47414353 -6.440666 1.0444766 -2.3173928 3.5054803 -5.3387423 9.548436 5.602928 4.6455145 -6.4461145 -0.8433207 2.599282 15.298679 4.790633 -2.4393911 -4.0816674 0.73540944 13.022605 -10.121793 2.540529 3.5904684 9.923968 -1.0161918 -3.3263998 -0.6608976 -0.89427465 0.46920395 -0.7568993 4.3041883 4.91946 1.4045224 -8.242594 -3.209537 -9.288452 6.0605383 -3.2502692 1.0972121 4.9778814 10.124382 -7.353849 -0.36941206 -15.025487 -5.96877 -2.4116073 2.5111551 -9.351441 11.974846 7.6821737 12.213139 16.64144 -0.22649676 4.7187977 0.3737896 13.183294 -23.146235 14.340275 19.392998 -8.067843 13.661295 13.646675 -8.40923 -7.1005797 4.7110105 11.626987 -5.7345715 3.1010182 -0.9827934 17.958033 5.4363346 -2.602374 -0.62083435 5.2832427 7.8013825 12.581871 -20.784348 -5.333641 12.519992 -10.404421 -1.2578473 -1.0966575 -3.8816588 -14.104054 3.4281816 -2.6415138 1.5838823 2.1937597 10.6165 18.901314 -5.2330823 -16.51118 7.694449 -1.9583921 -6.8974586 11.64805 -1.2673182 5.620448 13.541932 -5.9274087 6.118589 -0.9186898 8.888396 0.7386055 5.7027774 0.21674058 2.3320947 17.475948 6.117647 -10.4486265 -7.795205 2.7863936 1.9756616 -7.3332 2.000021 11.192788 3.8384418 -6.4852076 -1.883785 5.7555017 9.58943 5.190917 13.849268 3.0928335 -4.0244436 2.670117 7.5953856 9.732776 5.9796114 7.826076 2.3971846 -1.6584581 2.123608 2.9619546 1.3729093 3.361892 -7.0297527 3.0545683 -5.5515456 5.3590527 -1.8070138 -3.8445325 4.629174 9.586725 -11.88001 7.9534373 -4.213811 -0.5559136 -10.625457 8.418362 -4.9444265 -4.9827266 14.219587 -10.02662 5.63019 -21.484463 7.19653 -10.929098 -0.26899263 -7.8286877 7.074538 7.275229 1.979537 -3.7776573 -8.050034 4.3566327 1.8286203 13.138878 -3.5380177 -11.318908 -7.7827983 -2.3178046 -1.0549518 0.9284523 -2.498989 -0.56574804 3.1152587 -3.358821 0.37471595 -6.8384676 15.763084 14.209936 3.6135943 -2.5366702 3.3393195 4.6244106 -7.4270015 15.428125 -2.6557145 -10.596127 -8.084365 6.620196 -8.11591 -6.016992 -4.58978 2.024516 2.747297 10.613639 -3.9475043 12.201489 -4.947181 -7.3211374 -1.2801127 1.6461948 5.326985 -1.1136858 14.952 -1.7216253 3.4671733 7.8331137 -6.4182386 -11.097382 9.945849 -2.4359643 3.9083436 10.20315 9.877992 1.9314061 -6.267166 9.576214 8.634728 8.83598 -0.15991366 7.6196475 -2.4374537 4.1908174 -2.5549564 3.3090901 0.93392515 3.0304098 2.3696904	N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-L-glutamic acid is an N-(long-chain-fatty-acyl)-L-glutamic acid in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a marine metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
24796778	0.8310073 1.1321566 0.73990613 -3.4931576 2.7022452 -3.713258 -1.9996533 4.2329264 -3.3037937 2.9064677 5.328348 -5.234732 -0.23481825 -1.5731065 0.7747747 -4.154421 -2.175897 1.6152542 -6.222264 0.4727811 -5.71571 -2.8315785 -0.0013685524 -7.2459984 -0.6544136 3.283173 0.99604994 3.748118 -5.1841846 -3.1469767 -0.6283928 -3.1238322 -1.2493714 4.6971235 2.7036688 4.019021 -3.2240713 7.8823752 -1.7831863 3.2133572 -1.5956355 -5.082144 0.5952401 0.70964336 -5.9427 0.10366866 0.91105175 0.40782624 -1.5611706 5.004113 3.628514 2.9180174 4.389441 4.03013 1.2844443 -2.5614562 0.2590833 -0.062079594 -0.5417709 -2.4915285 0.7000536 -4.43243 1.0773549 4.425051 1.5579088 0.3611103 0.45794272 -0.1232363 1.4524351 -0.85758054 0.418881 -2.760313 -2.1273193 2.62823 -1.6184752 -1.2219481 -1.6199708 3.8610094 2.6179626 2.104321 -2.8246202 -2.0599597 -1.2916472 4.3420315 0.961147 -0.50197417 -0.5082017 2.3023536 7.084264 -2.26081 1.5670332 3.4401708 0.46696144 0.5560287 0.36516613 -0.006977111 3.514312 -1.4048146 2.2301705 5.2856717 0.075722456 3.3361485 -3.6802957 1.4954354 -3.743246 2.3851922 0.00555633 -0.43881541 2.2257679 5.033363 -6.808841 2.8635893 -2.9749098 -1.8195817 1.5299163 0.25705394 -0.14562799 2.2501116 1.4670022 7.5535293 7.564488 1.3042488 -4.6315327 -2.5601285 2.855217 -6.681885 5.050101 3.6224406 1.3146569 4.3167706 6.551454 -4.2772675 -1.6407003 3.6366313 2.6164153 -1.8215549 4.3598747 -0.09221326 6.4901276 0.9271711 -4.291088 0.06468253 0.19535565 1.9634048 7.257218 -6.242192 -3.8429313 6.7797484 -3.6173666 0.16240396 3.0569777 -1.5883093 -0.8858949 0.38804382 -2.9229755 1.1807985 3.54423 3.6470175 7.008824 -0.09299232 -4.631634 0.46849355 -5.074026 -2.233389 5.1316285 -0.70569783 2.958284 4.352546 -4.197554 2.6753309 3.6232555 4.995806 0.10678517 0.4662634 -1.1849538 0.24345906 8.200802 4.972574 -6.41609 -7.442691 0.8150824 3.3585892 -2.6635587 1.310301 3.8908913 3.6537364 -0.043228425 0.65182245 3.1251545 4.5628295 2.1660242 7.5794563 -0.4904771 1.3036735 -1.3822346 -0.7518377 1.8637365 3.6656 1.9062953 0.21023364 -4.2345634 -4.31282 3.7530022 4.508638 0.54547924 -2.4386706 0.3115642 0.8462302 0.67158276 2.5041583 -4.320388 -0.37323278 2.032503 -4.000637 1.0291517 -0.2899406 -3.2742825 -2.159527 1.8051789 -2.0228832 -2.7006798 2.6468961 -4.2971544 2.84743 -7.952849 -0.7551186 -1.92593 0.9754645 -2.015788 3.6986804 -1.0839345 2.641396 -3.0210495 -1.1694924 0.583022 0.7241742 6.1951585 0.4457344 -2.4493423 0.41214514 0.39849362 -2.047179 1.5095913 -1.1964493 1.2230512 2.6745982 4.4964542 -2.3060524 -2.595254 3.210956 2.9300911 0.6000639 0.66542345 0.868803 -1.7093415 -2.1162896 3.1163828 -4.0668106 -2.7516809 -2.9710548 2.1778402 -3.3021922 0.17691073 -1.4587513 2.8245752 -1.3742604 0.5782218 -1.5012897 4.412654 0.5144763 -1.421097 -2.9663785 1.5844291 3.8594728 2.3447618 3.8627317 -1.0534698 -2.5393453 5.33324 -2.5227287 -3.723892 -1.6794847 -2.4211137 0.48344278 7.897174 0.22471187 2.949078 -0.6046714 5.0285945 3.0374706 7.463721 -0.024768695 4.240935 -0.3463314 1.4367888 -4.7502146 1.8010402 0.4250716 3.5340827 2.9968612	Decylsulfamate is an organic sulfamate oxoanion that is the conjugate base of decylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a decylsulfamic acid.
194197	4.7047005 6.4637966 -0.52919126 0.12979743 -0.6987546 -6.019789 1.4742389 3.7407794 4.4786725 5.0711308 6.8955803 -4.0364275 -2.6000574 6.7203 1.7178018 -0.54805505 7.7495646 -0.94668394 -9.400071 5.928503 -4.664574 -8.539219 -7.4395094 0.5660211 -6.987445 0.9889024 -0.57778704 9.001564 -1.5745265 -4.1971126 -0.035918802 2.8952947 -0.7059416 4.1892276 8.583021 0.33390635 0.7645122 4.5768547 -3.2935762 -2.7886755 -4.9260426 4.4704566 3.7405844 -4.9876547 -5.395144 0.43346804 2.0448234 -1.1708627 -0.13339454 1.2269132 6.421929 -4.764901 4.222264 1.5742748 5.013813 2.653565 -1.7574342 2.9619393 -4.870217 -3.5363047 4.8512726 -4.238226 2.1325214 11.466796 -2.749139 -1.277404 1.7630813 1.8078711 3.3755445 -1.3346761 -2.9905984 2.2894611 -9.667323 2.555999 3.5014043 -0.5672041 -4.905098 6.271564 2.145754 2.8171608 -1.257582 -1.5751592 -1.2841163 3.4067228 -1.6278334 -2.7591407 5.1992974 -1.7714515 7.9656115 -3.4416208 1.5071238 -1.0671195 -0.13759314 0.13227838 -3.0698166 3.145982 4.754113 -0.1252459 1.3339139 -1.9817256 4.4341717 -2.071272 -5.339996 -0.47785097 1.7693527 1.782598 -2.758233 -5.0914526 0.22966081 8.073752 -8.011177 0.9535831 0.91469765 -0.71325207 6.2704754 -2.6992683 -1.0803244 -2.3271835 4.182007 4.6945877 4.140378 3.035108 -9.0136385 0.8288203 5.0437274 -8.513342 9.05005 3.498831 -2.2079957 7.532134 2.2877076 2.3169875 -7.1188946 4.788864 8.726881 0.9729321 7.2212477 1.994069 8.173453 6.7379646 -1.9796586 -0.23345372 -1.0094641 3.2770042 5.5524063 -6.1562786 -4.6190763 8.532697 -6.09247 0.6540419 1.8739283 0.057892233 -8.440446 -0.089900866 1.4771774 1.662167 5.594137 6.90436 7.450025 -3.7033339 -3.7914038 1.6208789 -8.8326435 -1.0750405 -4.7473245 -1.714072 10.631416 2.4602637 -7.0599575 -2.9484563 4.634554 6.5273657 2.1658714 -0.5100771 -2.8604136 -2.81254 5.001504 4.967359 2.2062707 2.2427328 -3.8944445 2.1516747 -4.3521824 -0.6625235 4.1641493 0.75792897 -0.8589428 -0.96206105 0.9475924 -0.8058619 4.8564873 5.5326104 3.4351225 -4.663364 1.9846153 2.6988657 4.9245796 -1.1987402 -2.5303946 1.2114984 -1.9858261 0.13162826 5.81632 6.407446 4.3746796 4.136174 2.0863922 0.7127883 3.7155435 6.7133393 1.2347101 -0.56513304 -4.7884808 -2.6766536 0.30438894 1.0267764 0.12348306 0.9955672 4.2546873 1.4030944 -1.1536299 -4.1536913 -2.1745162 1.9396982 -0.6775278 -6.843051 -2.8524268 1.6102916 0.7798315 2.4719152 0.63943744 3.0982964 -0.0642807 -0.43923843 -1.3371841 0.5684804 4.784834 -2.4464507 -3.2675033 -6.0887785 -1.3691807 1.7317281 -1.6836584 0.27467415 0.32659027 -2.2910058 -2.5818286 1.1959791 -0.095334575 -4.0117717 0.91930735 0.33045912 -0.5094306 -0.16293184 0.75439763 5.4511366 0.49052525 -5.6108556 0.24043465 1.6483936 -3.71642 0.45313588 -2.7038937 -0.7267573 0.7441343 -3.9934509 2.273564 -1.9527726 2.4040654 -3.1168232 0.30617124 1.1047307 1.5274493 -1.2749312 6.919668 2.632425 -2.281182 -4.762114 -1.6315045 -1.6878542 -0.902857 -4.665407 -3.0519147 0.052515373 0.3447767 -6.5473933 -3.5910106 -1.4972285 4.575981 0.58673954 2.8297522 -4.564442 7.1352024 0.19464348 -2.2135427 -6.884263 -2.035424 1.2977408 3.0163472 4.541321	(+)-bornyl diphosphate is a monoterpenyl phosphate that is the O-diphospho derivative of (+)-borneol. It is a bornane monoterpenoid and a monoterpenyl phosphate. It derives from a (+)-borneol. It is a conjugate acid of a (+)-bornyl diphosphate(3-). It is an enantiomer of a (-)-bornyl diphosphate.
5259869	-0.33612055 1.2719086 -1.7769561 -0.804425 -1.7831608 -2.8260534 -0.8019086 1.4831467 2.080699 -0.12879659 2.5384667 -3.3111725 -1.0223229 3.686592 0.87046194 0.14818898 2.6749036 -0.22160256 -4.753121 0.6010705 -1.6514881 -3.832892 -0.4062215 -1.1257365 0.37794718 -1.262177 0.32883802 2.7944613 -0.7587117 -1.1652397 -0.35428593 -0.51606315 1.9991262 1.279925 1.1998277 1.898908 -0.78305924 0.59887147 0.22337581 0.052742362 0.25914285 -0.14892168 -0.9450902 -3.4194198 0.7483542 0.48061702 1.8409644 -0.9396961 0.54656947 1.2407253 2.2698693 0.3807447 0.91705436 2.951908 -0.6426575 0.57659805 -1.6977051 -2.183258 -1.1596578 -0.9515031 -0.2669969 -0.3009976 -1.0005491 -0.6729231 -1.119627 0.5466855 2.1290143 2.5441968 -0.87521356 2.3491576 1.3895284 -1.6969744 -0.34991333 -0.30274296 -0.8550714 -2.7035384 -1.336429 3.0579088 3.8951864 2.7051911 -0.62960684 -3.3991237 -0.5825053 0.3850223 0.8339073 -0.3281809 -0.6220361 0.14422195 2.8267202 -2.1247282 -0.90349305 -1.3549008 -0.44791222 -0.8310051 -0.535685 1.0351126 2.043244 -0.7239944 -1.4343079 0.24325258 -0.115624875 -2.9957595 -3.5212913 -0.9377637 2.168783 -0.2922184 0.69966364 -0.25576282 0.53198683 -0.91182977 -1.7646462 -0.08433674 -0.33539864 0.2396114 2.2345595 -0.94407237 -0.4145885 -1.2768443 2.1262329 3.0177715 1.8726175 -0.55794245 -2.499939 -1.5707977 2.2360656 -1.4093015 2.4753635 1.5106525 -1.6602716 1.0115335 1.8747544 0.3560749 -3.140525 0.81563616 5.2082076 2.2125096 1.1479636 -1.2911417 1.5685858 3.824803 -0.30463338 -1.5731459 -2.2123013 3.0546603 3.1775575 -1.3212819 -1.1674366 1.2270745 -0.9404719 -1.3023167 2.6327636 -0.41279465 -6.0293036 0.2734207 -1.6869688 0.21797383 3.218333 0.22381382 -0.23640871 -2.0746057 -1.4478627 0.8514557 -1.3019167 -1.3700073 3.6294987 -3.0066302 4.156164 1.7130623 -1.5941796 -2.109649 0.36302483 1.3068624 2.5998037 -1.7005967 -0.5885674 0.16527283 1.6157427 0.30417353 -0.3246343 1.6037413 0.46603936 -1.434387 -3.4693007 -1.3961278 0.16944323 -1.4835858 -1.539401 2.409451 0.4582522 -0.33528745 1.3762224 1.2353486 1.0937827 1.1224346 -2.6010349 -0.12787688 1.5716131 -1.2165971 -1.5882586 -0.64004153 -0.76504797 -3.511343 0.69750375 2.0040665 -0.2806035 0.5198381 0.83017546 -1.3253639 1.8557048 0.49533796 -0.7830601 2.3365088 0.44196942 0.8184717 1.7072762 -0.46911108 -0.14068986 1.6421607 -0.69909203 -0.93490374 -0.11736587 -1.9213376 -2.012913 0.66037345 -1.5931896 -0.9409406 3.6276808 -1.8315643 0.8633112 -3.0928113 1.1632226 2.171891 0.8183171 0.061605264 -1.8862245 -0.74317145 -0.99530137 -0.66831434 1.0112672 -1.060128 0.06318058 -3.3934054 -2.7674327 0.29194537 1.6191378 -0.72570634 2.1216455 0.9739915 -0.53474194 0.2723959 0.888972 1.2846215 0.91738224 0.27779686 -2.149883 -0.8807826 1.8138095 -2.925381 1.5963818 -1.6653256 0.1277921 -3.3721101 -0.87157524 2.0550358 -2.0973456 0.76087356 0.54071987 0.7656486 0.10195115 0.91573757 3.309948 -0.48124537 0.6352148 4.315518 2.9243414 0.7257154 2.3871188 0.6936868 0.36318666 -1.4647235 -3.8186576 -1.9119269 -2.4095817 1.5778964 2.062778 -2.6776552 0.40284425 0.25601894 2.2639894 1.7008185 0.7791456 0.2061912 3.1768255 -1.0267078 1.1940743 -2.7567925 1.6910775 0.17578977 1.2366942 1.2534255	Hydrogensquarate is a carbon oxoanion which is a monoanion obtained by the deprotonation of one of the hydroxy groups of squaric acid. It is a conjugate base of a squaric acid. It is a conjugate acid of a squarate.
56927940	7.340551 4.3638678 -0.9494401 -3.1129732 -4.334209 -1.4203367 -3.224451 -0.94783276 1.9152429 6.9114256 7.913411 -5.4859934 -2.4628878 10.826984 2.972507 0.8695768 12.851975 -2.941982 -7.163553 5.3527365 -2.0512872 -9.565861 -6.8237185 0.9542069 -5.8454146 2.424046 0.80927336 11.272779 -0.015507583 -5.182626 2.5200846 1.7501059 -1.7598914 6.7669606 9.48372 -0.43221942 -1.4085791 4.306412 -3.913914 -0.8656895 -6.0611935 4.3560314 12.555647 -1.8308272 -1.4345698 -0.55810124 1.4450625 -0.83596176 -2.9330952 4.293959 5.723905 -5.3940005 3.9146798 0.6050603 1.6574037 8.041298 -0.7189757 7.402353 -2.0451777 -0.78782 7.984454 -5.3211737 -3.7427151 10.909429 -4.1927996 -3.885022 1.4242169 3.934219 0.43247724 -4.1125903 -4.7810574 0.34985852 -6.2916217 -1.9523765 4.310738 -3.243144 0.04955607 8.214084 4.719696 4.370752 -2.7227855 -1.1802013 -0.67703414 7.5164456 2.5709634 -4.1658316 2.6090837 -6.7769 8.209762 -3.2983446 4.054022 -0.6729217 -3.9249928 2.0129852 -1.2049979 5.1111145 0.33266762 2.951858 -5.91194 -3.0130658 2.0529158 -9.048631 -6.215577 1.7076422 6.7766438 4.9235096 -5.7132673 -7.1995034 -3.830724 7.5997014 -6.6763563 5.146389 4.2372622 -1.3386383 7.054031 -6.0327163 0.42398733 -1.4350357 5.5051775 7.149123 1.7368405 3.108271 -2.1038082 -1.1228728 8.178494 -8.732627 6.410171 1.5389572 -2.9892838 6.5005493 1.1702206 1.5331875 -9.654168 2.3875923 7.6449127 2.7563384 4.072065 2.2828658 7.6272116 8.016179 -4.654101 -0.39283252 -0.19375941 3.2133582 1.6821218 -4.5304985 -7.20482 5.6783514 -3.6429954 0.42894036 -4.762198 -0.12624083 -6.0931425 2.460155 5.072204 -2.4229314 4.010671 4.3736396 4.9967785 -4.700695 -4.4162807 0.7296941 -4.8114986 -0.84550726 -8.911177 -0.1305343 7.9046445 2.36277 -5.978287 -4.9839396 -0.6332012 4.425846 1.3283813 -0.4200443 -3.3818877 -2.2941067 -1.8497958 6.440973 -0.21873292 2.9244983 -3.367848 3.9386024 -5.1431684 0.7867799 3.0041473 -0.6093668 -4.6624937 0.6600092 1.8866696 1.1368147 6.2182674 3.706006 3.2168515 -5.3770485 3.3474736 1.5579166 4.8969617 -2.2158813 2.28771 3.3903418 4.080954 2.2447863 3.2333605 6.3391 2.5080428 3.7115014 4.0255013 -1.0447108 3.2942166 5.833401 0.8654222 0.6224351 -4.6165915 -4.625427 3.273482 1.7201645 0.32463068 -2.8176174 -0.6134684 1.3109341 4.916972 -5.429504 -3.562971 -0.0052947477 -0.7565452 -6.824017 -1.9991405 1.077951 1.2527727 5.4681787 -1.1360507 1.2450397 4.349116 -3.2058406 1.1087506 2.3095875 2.2169292 -0.26601556 -1.8222158 -9.3624735 -4.070019 -0.18518615 -4.229103 2.1758506 -6.4591174 -1.7974489 -0.34810275 4.9732356 -3.6736178 -4.508852 1.2560744 1.3194664 -1.650157 1.6264956 0.74515176 8.016398 4.8484874 -3.5652523 1.23766 -1.219936 -7.972499 1.3369159 -5.9660115 -0.9012696 -5.3646736 -3.8958108 2.9720194 -0.5714399 4.3697357 -0.79964924 0.5204824 -1.5377934 -3.6466336 7.383815 5.1117435 -2.4342809 -1.4126898 1.6711993 -1.6182185 -4.944829 -8.619787 -3.544207 -0.7099226 1.2765019 -0.53077406 -6.162177 -9.305569 -0.10856992 7.9941993 2.9705079 3.135179 -3.4420798 11.574844 3.2034016 -3.7268116 -11.381451 2.8108506 -2.4701474 -0.071016625 6.595453	2beta-hydroxy-ent-isokaurene is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries a beta-configured hydroxy group at C-2.
1712087	1.623759 1.1626468 -1.2501876 -1.2818681 -2.9685104 -1.1539282 -3.4785738 -0.3802234 0.3172312 3.3247588 2.153086 -0.10039168 -0.6255048 4.007649 0.9390514 0.4994538 3.6403008 -0.7674156 -4.4422355 0.7541472 -1.0941972 -2.5576324 -3.4930954 -1.7020401 -3.63586 -1.3470148 0.14648932 6.9854536 0.25474653 -1.3713646 1.6375775 0.4876375 0.42997134 1.949315 5.906372 -0.6587581 0.06862232 1.8849999 -1.1161551 -2.5753565 -0.736601 1.6461954 2.562469 -1.0335791 -0.5876534 -1.8388327 1.0588559 -0.8143153 0.59566855 3.0644965 2.8152277 -3.3776128 2.9490435 0.49145848 1.680139 1.4362949 -1.3571672 1.0900209 -1.9477539 -1.5135003 2.3328874 -1.658761 0.0957836 5.644781 -1.7193699 -0.18803868 1.5013304 0.5106666 2.851366 -2.2380438 -0.6835313 2.2798712 -3.9271374 0.31357497 0.43761662 -1.2371746 -3.2667973 4.283011 2.01152 -0.5563852 -3.7127392 -0.34399915 0.047465146 2.8198295 1.350874 -3.440802 1.3534477 -3.3149352 4.759167 -2.1664746 -0.24612558 -0.52381647 0.6257503 0.4369745 -2.6768188 0.7948972 -0.042559654 -0.5559562 0.8856713 -2.3845403 2.635467 -3.287423 -2.9927826 -1.3410252 2.905287 2.4961698 -2.0199032 -2.0419936 -0.8360867 3.1467378 -1.8881679 0.22779268 -0.34997895 -1.2648559 2.9304614 -3.9905932 -1.0090944 1.9570317 3.0538912 2.7750332 0.7831725 1.3511534 1.3978603 0.5227519 2.1556215 -5.9965773 5.3318295 2.2711797 -2.4373374 2.9838595 0.48663098 0.6601292 -5.9628663 4.0450807 3.7831304 0.2761824 1.6977127 1.5365951 4.250938 4.261518 -0.7995305 -0.41053897 -0.71318614 2.586155 1.0840975 -3.9492404 -2.1244707 4.0395336 -4.205098 0.073005915 -2.302728 0.046941727 -3.0528386 2.012199 1.7327862 -1.4628257 2.1648169 2.852702 4.2144213 -2.5138805 -5.311749 -0.06625204 -1.7462518 -2.7520385 -2.4164388 -0.7252036 3.4966238 4.055359 -3.5253522 -0.4963343 0.76134056 3.9535127 0.2657823 0.60352033 -2.0994701 -1.6388971 1.2819626 4.002103 -0.4938265 0.12573014 -0.9774183 0.83437717 -3.13232 0.52343583 1.3893719 -0.314642 -1.1169277 -1.0186633 0.368222 0.0563806 2.0962079 2.3023188 1.7250677 -0.7325413 1.7183499 1.0109704 2.2611074 -0.63134575 1.2654502 3.1450138 1.6036232 1.9063329 1.0745267 3.4666886 1.2216288 0.9932247 1.043149 -1.4591283 -0.2292571 1.0690897 -0.34702492 -0.99451846 -1.102065 -2.7759724 0.94826114 1.717672 2.548934 -1.9560473 -1.5515887 -0.017446548 1.4886175 -0.45786616 -1.3963389 0.17145836 -0.7447586 -0.008095138 -2.0333352 0.31235856 -0.39401466 1.25112 -0.2907076 -0.82342625 1.3626454 0.037404537 0.90435517 1.0602522 -0.07302706 0.32841295 -3.0548615 -2.806167 -0.62904996 -0.34769157 -1.363172 0.26789424 -1.1689534 0.5594945 0.32749423 0.886177 -2.460552 -1.5903022 1.271669 0.16335064 0.99666893 1.4822236 0.43263537 0.94042635 1.9931787 -2.8780534 -0.83518565 -0.32431155 -2.859163 -0.2083998 -2.5814385 -0.6051231 -3.025511 -0.0002670437 -0.2495183 0.15790644 2.0699103 1.222958 -1.4372373 -2.2345724 0.21905576 0.90415514 2.5214953 -0.7090785 -0.23068093 -0.3763994 -1.4755945 -0.16048938 -5.0940733 1.0568714 -1.0719899 1.3365641 -0.3862394 -3.5337782 -3.661607 -1.6463369 3.4715219 2.3177865 1.18847 -1.1307199 4.556587 -0.720406 -0.9903379 -5.114727 0.050046176 -0.29031304 -0.6079515 1.7978895	(2S,4R)-rose oxide is a rose oxide that has S configuration at position 2 and R configuration at position 4. Also known as (-)-cis-rose oxide, it is responsible for the characteristic fragrance of roses. It has a role as a fragrance and a plant metabolite. It is an enantiomer of a (2R,4S)-rose oxide.
3083630	1.8606614 7.3097334 -3.1584725 -1.1972451 -4.4303727 -8.528177 -11.884897 -2.192602 3.4229167 5.601142 7.6926794 -8.344281 -2.2663653 16.999151 3.9881954 2.9214127 10.592616 0.99933624 -8.724287 8.878147 -3.1273994 -3.6039917 -9.110212 -4.176544 -6.3568816 0.34522283 -1.4628094 14.573543 -2.6268766 -3.9266531 4.0396028 -3.3368206 2.3149247 6.906731 6.0326786 -0.5673324 -0.3606133 4.9740133 -4.907313 -3.175434 -5.2459607 5.3704324 8.892139 -1.962107 2.3486876 -7.9455314 5.9188056 -6.709552 -1.221117 1.114918 7.4364977 -8.432663 4.500053 0.3419335 -1.0135157 4.417989 -3.6299815 2.9430203 -4.624482 -2.6154854 3.2809846 -4.4222355 -8.354997 11.850153 -0.8189151 -6.302547 0.949161 2.8324804 -0.28968343 1.2240962 -1.7701756 0.4125973 0.29685342 0.6190327 3.630461 -4.2587695 -5.5042987 13.675746 10.025211 9.258333 -1.4592519 -4.8620176 0.44790435 7.5694065 1.6452912 -6.6897755 1.1877646 -5.072084 16.684761 -7.6508203 -1.0496638 -2.7305963 -1.4059646 0.21692458 -4.110136 5.901353 -0.98874706 -0.68671536 -5.6523247 -0.8119478 0.49849933 -9.441301 -9.896053 0.49946192 6.924841 4.9220552 -1.1274776 -10.643437 -3.740542 8.342128 -3.2176645 0.80822587 1.1279926 -1.2686996 13.209792 -4.903659 -1.4537835 0.119902685 6.1841536 5.676925 2.6710186 1.236155 -5.3050976 0.5676593 10.525523 -12.780159 10.942016 6.5778065 -4.7372007 7.2860503 1.9923421 0.12060588 -13.035976 4.3626604 14.706449 5.2498517 5.3009524 2.5154681 6.2956495 9.373424 -4.257993 -0.2590622 1.4817926 2.2179952 5.6790447 -5.014001 -7.4721675 7.008116 -3.7927926 2.550128 3.909944 -2.4376073 -9.441662 1.4096341 0.86524874 2.6680372 6.3586726 3.6347928 4.8026505 -4.501963 -9.206727 -0.859364 -9.848195 -1.9921036 -2.6286776 -5.9837613 14.600473 5.372749 -8.556075 -4.963794 0.6162309 0.8250501 7.3650417 -1.4150225 1.5951307 -1.432823 0.88303214 8.713817 -4.0949707 6.619953 -0.31965858 3.5549242 -8.838824 -5.098444 5.5497885 -3.6557865 -4.2668366 4.3130555 0.24578357 2.9514291 7.18401 -0.8674161 4.2397413 -2.1553495 -1.4814628 3.6914268 5.2133536 -3.820003 3.4929123 3.7304163 6.8983326 -3.290696 3.5442111 5.9554467 6.7812247 4.712738 2.9028168 -4.6166463 3.6049898 6.7148232 1.8473121 0.09849023 -2.9823837 -3.064895 2.4137452 2.2506602 1.7727001 -0.37743786 -2.3358712 -0.09050169 8.683865 -11.675788 -4.083037 -2.3055336 -5.435956 -7.747932 2.3293335 -3.948507 0.69961363 -0.40333003 3.4349446 5.089557 6.0883064 -1.7768631 1.1472074 3.622731 -1.5089586 3.1994865 -1.8106848 -4.712794 -2.889542 -9.001545 -8.62978 1.8430141 -3.2799556 -2.6988785 3.8361614 3.891592 -3.5960975 -4.3979564 5.051053 6.785953 4.875272 0.26734573 -2.656265 3.245668 2.860295 -5.633686 -0.017017027 -3.758216 -4.937811 -2.8220675 -6.6052303 1.9569767 -8.462288 -5.0008955 -1.5947549 -0.3277254 2.192512 2.4835434 2.0287476 -4.2156544 -2.5561633 11.733307 11.957001 -4.252499 1.5402837 2.3181722 -4.723897 -4.7785783 -13.832684 -5.441388 -8.365808 5.501149 4.6980786 -8.416207 -5.627349 -0.1254362 6.9915247 1.1511334 1.2392454 -1.4013 15.651631 -2.3765872 2.4448452 -9.530197 1.9685714 -4.2869253 1.91756 8.2868395	Pseudobrucine is a monoterpenoid indole alkaloid that is brucine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a delta-lactam, a hemiaminal, a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound and an aromatic ether. It derives from a brucine.
158005	5.7400165 6.3027396 -2.6750576 -2.7946799 -4.8897285 -8.409636 -3.799011 0.86669 3.1736703 8.372047 4.4856567 -7.228676 -2.5645535 9.83285 0.7200841 0.9594329 10.93325 -3.198249 -12.029098 6.692589 -7.5186925 -10.495442 -8.336425 -2.8063245 -9.11266 3.00551 2.9251914 15.251688 -1.5705876 -7.265459 0.35669798 1.4081851 -0.7928901 8.683079 11.983611 0.47108105 -2.8469415 5.652049 -6.755101 1.33187 -6.8568487 1.6287637 9.811821 -0.9709524 -4.70913 -2.6698148 2.7387488 0.48095748 -1.8203697 7.0124245 5.9004717 -3.9532971 6.8830843 -0.41200668 3.7982 5.5798917 0.28955236 6.0252476 -1.37985 -1.4709432 6.8504543 -7.501075 -2.2096894 11.7265005 -5.048288 -3.138754 3.9080098 6.574414 2.443494 -5.5138607 -4.1582003 4.761152 -7.9648595 0.39935082 3.9637268 -6.5167146 -5.153558 9.1252165 4.4899635 5.237168 -3.748231 -3.4007068 -1.6200378 8.862847 2.3386965 -7.7576513 4.9198556 -3.0834374 12.458246 -5.951742 3.961175 -0.9220136 -2.6418066 2.384035 -3.9323606 5.264785 0.14923131 1.06257 -4.3589983 -3.2372208 1.8101408 -7.765898 -10.446341 -0.39718297 7.326392 5.128894 -8.707066 -6.18385 -5.976055 9.056112 -9.933087 1.9107803 5.19731 -0.9814633 7.48411 -6.985012 -0.26325995 0.9517292 6.7318196 8.479357 4.920449 2.6477523 -6.365821 -2.8545218 7.37032 -12.139329 11.394701 5.4461055 -6.6688876 8.202669 5.3646297 1.9111198 -10.043091 3.3032398 10.896747 1.2978278 6.557999 4.3231287 10.488662 9.077673 -6.7672906 0.9748518 0.9915216 5.4020877 3.9534352 -4.7657013 -8.750887 7.3429923 -6.2892323 0.75125456 -0.9404047 -2.0023932 -9.366645 2.0129838 3.7581754 -2.457593 9.35312 5.44907 8.527778 -4.0387225 -10.7351885 1.6459424 -7.7905526 -4.646416 -10.903665 -3.647749 12.441627 4.202599 -8.161805 -3.5360582 -0.8156618 5.46087 2.3256981 2.2444417 -3.2271585 -3.3499012 3.6829672 11.451877 -3.3582864 1.5612794 -2.1096716 4.976502 -8.258135 1.0827535 5.219972 0.73198146 -1.330965 -1.5245372 4.272247 4.4633217 8.391563 8.536288 5.1758966 -6.2543855 1.8869476 4.7641263 7.72153 2.510477 3.2064474 4.039451 2.872719 0.8252096 6.8098545 8.837514 4.8418784 4.4667006 3.6650774 -1.0383711 3.0830178 6.378368 2.0728977 -1.078131 -6.227378 -6.4958973 1.884348 3.301141 0.38268402 -4.3138833 -0.13879314 -1.2034009 3.0629127 -6.528036 -4.399948 3.0335128 -2.4411614 -8.3126335 -5.8622065 2.3231018 -1.2214582 5.6194263 2.0824575 -0.62070334 2.83638 0.4848677 0.9003726 3.366313 6.8577595 0.7218888 -1.7464141 -8.467346 -5.996414 -1.6654063 -4.651793 2.6413128 -3.2964015 -1.1395875 -1.1310878 4.0536427 -2.6344087 -6.357029 5.9684553 1.2040173 -4.8349233 3.4242675 0.31982696 7.532279 7.066794 -5.224101 -1.3269851 3.3167932 -5.343877 -0.39469975 -4.3214955 1.5157819 -4.4570704 -3.1667774 3.0704265 -3.4407723 6.1771708 -1.8786931 -1.644077 -2.0420983 -2.0375545 6.273121 9.349027 1.3052431 -1.0294158 -3.0892916 -2.3569555 -6.712131 -8.977217 -3.7594986 1.9270102 0.16444845 2.5405695 -9.546156 -11.336364 -2.3647492 11.559786 3.713436 3.4575975 -3.554493 15.208217 -0.66739964 -4.6937046 -13.548801 2.546636 -3.2228196 4.036588 5.8834615	3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid is an oxo-5beta-cholanic acid that is ursodeoxycholic acid carrying an additional oxo substituent at position 12. It is an oxo-5beta-cholanic acid, a 12-oxo steroid, a 7beta-hydroxy steroid and a 3alpha-hydroxy steroid. It derives from an ursodeoxycholic acid. It is a conjugate acid of a 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanate.
21606996	-3.0156384 5.680421 3.5641904 -0.6514531 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.5404036 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.548972 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112024 -0.076742254 -5.898839 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913382 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.55779505 -12.216718 -0.6363133 7.9330125 3.096451 -1.5401484 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.3164284 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.3575335 0.092229664 4.7523613 -11.119013 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366776 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.02425 1.6792965 -8.6778755 0.43218178 0.8979102 -3.1821642 2.6438665 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067774 4.6267266 11.323122 4.1730094 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.3243895 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.88192946 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949246 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.370692 4.993473 -5.5491195 15.249858 -1.4909297 3.4862492 -13.641369 -1.9073099 -2.9195173 7.5373664 3.6764083	Beta-D-GlcpNAc-(1->2)-beta-D-Glcp is an amino disaccharide consisting of an beta-D-glucose residue having an N-acetyl-beta-D-glucosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylglucose derivative.
102571785	5.15024 8.346677 1.9233282 -6.3688135 -2.5554836 -5.75349 -6.2584634 3.0512834 -9.217099 7.119866 10.9202795 -6.012604 4.507589 1.8736291 1.2446071 -4.8016458 4.5018463 5.2691064 -11.923184 2.6588962 -3.2261803 -3.8008952 -0.69949174 -9.635175 -5.6161003 5.6181045 4.3976326 11.41853 -5.332226 -6.7758636 -1.0799738 -5.6931252 -3.5569072 5.04444 12.612736 7.0171766 -0.07945548 7.845926 -0.8591086 6.064053 1.3926228 -7.957008 -0.55020595 -0.49399942 -7.9715195 3.8675547 -0.6745509 1.3726282 -2.9163837 2.5104883 7.972044 5.431113 6.546291 6.021002 1.7233661 -4.962729 -1.0897946 0.36415684 1.0474731 -4.5636053 0.807721 -8.530084 -1.0946419 10.104153 3.304411 0.77638054 2.549587 -1.0440156 4.947628 -8.728768 5.206598 -0.9420189 -5.8553615 0.8750396 -2.455519 2.9487758 -4.1337833 7.0487986 3.4554412 2.7987118 -4.3230524 0.05016291 2.28458 9.455514 1.5151699 -1.6201316 -2.081751 0.09650557 9.433479 -6.214318 2.7026052 3.549034 6.9373784 -2.3320007 -2.0811763 1.1725609 -0.65963876 0.6196518 0.8263404 3.377343 4.7823753 0.61890495 -5.7600718 -2.422794 -6.7275386 5.609589 -1.5670134 1.307504 4.331336 6.0786614 -5.2166224 0.5496102 -10.995997 -4.632035 -0.7943004 1.1643708 -6.4774933 6.365946 6.121929 9.301437 12.971709 -0.07269782 2.6798766 1.3652732 7.2641835 -16.460136 8.207124 11.995578 -4.2114496 8.1266575 10.004332 -6.2593055 -4.2866354 1.9826984 7.4373055 -5.2029624 2.831071 -0.12020384 12.062925 2.940741 -2.5710144 0.78793555 2.720346 5.658025 8.443515 -14.4376135 -3.3455486 8.1497345 -6.695431 -1.2034659 -1.7099632 -2.028192 -10.049755 2.6847358 -0.8700633 -0.0033747172 0.16408136 8.4888735 12.876334 -2.1578627 -10.776249 6.9840984 -0.24618846 -5.776978 8.626218 -0.018136732 2.4946423 9.277416 -3.187504 5.7112026 -0.35074 8.811573 -1.2411224 2.927269 -1.8720951 2.59707 11.399626 3.5348847 -5.7332034 -6.7332025 2.2718623 2.4151917 -6.4583564 -0.06452508 6.406531 2.8333611 -4.6906347 -1.4080293 3.9578767 7.210817 2.7651823 11.723709 0.56104696 -2.7641592 2.5883567 5.6380587 6.1255555 3.6571796 5.613073 1.7181386 -0.0858981 1.809015 1.9974693 0.027421564 2.8609025 -4.67411 1.1142126 -4.673917 4.1203127 -2.037084 -2.6679204 2.364753 6.683196 -8.231971 4.1251764 -4.097631 -0.33346552 -6.6965785 5.8870306 -3.5471475 -2.7844381 8.303532 -4.9630785 4.2621927 -15.046915 3.9331484 -6.8270364 -0.70405054 -4.479536 5.5558467 3.6364944 1.9216006 -0.33286422 -4.4820538 3.7927604 -1.9119773 8.065485 -4.106663 -6.3333154 -6.6815434 -2.6993473 -1.7838074 1.8725866 -4.19938 1.6017344 5.1036315 -2.7117498 0.37339053 -4.5042496 9.987578 8.208379 1.6599982 -0.43692976 2.9249866 2.9132402 -5.486691 9.683624 -2.3561137 -8.111938 -5.376179 5.3047767 -5.285539 -3.377108 -4.203371 2.356416 3.7852304 7.145216 -3.5816367 8.285496 -2.5950887 -4.462574 -2.1463177 0.80770063 2.684447 -0.45816845 11.26332 0.0949295 1.8467536 6.231475 -4.8030696 -7.503209 5.683618 -4.241807 1.5670164 7.9117203 6.385448 0.96167636 -3.2051697 7.1765194 7.1131387 6.626988 2.7385988 4.712619 -1.7993318 2.3838131 -1.7169989 1.6074959 2.2332196 2.6775627 1.9073908	8-HETE(1-) is an icosanoid anion that is the conjugate base of 8-HETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of an 8-HETE.
151066	-0.9572089 4.079017 -1.9903071 -0.33801067 -1.5669707 -2.7572775 -3.0041177 0.42170355 -0.077666044 0.67912763 2.6050735 -2.4450283 0.6436744 3.9631717 1.3856776 -0.51703966 2.8156266 1.8359522 -4.2509274 1.0984 -1.005654 -2.2276483 0.15317523 -1.1526997 -0.49598655 -1.261199 -1.2039462 3.0980868 -1.3948503 -3.6333628 -1.3403549 -2.2140887 1.1985134 2.671529 0.20262419 2.8245475 0.4747153 1.4782108 -1.7462008 0.002541937 -0.61975586 2.1836803 2.7102036 -4.080949 -1.3404839 -1.4028385 2.3464086 0.28431848 -0.6235569 -0.063661516 3.5892315 -1.1898112 1.5232936 1.9114722 -2.6886797 0.37470278 -1.480841 -1.5602787 -1.8042215 0.09485081 1.0184761 0.40165383 -1.4927628 2.9045866 -1.6056787 -0.3280803 0.2675951 2.8239436 -1.5716298 0.5948569 -1.4812748 1.0347693 -1.5628455 -0.48015678 1.1729947 -1.4459432 -1.0927749 3.7406635 3.746489 5.2149134 3.046318 -1.8484417 0.8113691 3.0181322 -1.7893586 -1.4948764 1.3594999 -1.7437094 3.4706535 -1.4459572 -0.2825158 -2.171073 -0.80035836 0.55407864 -0.27094656 3.1279142 -0.016807899 1.1765385 -4.1030197 -0.59850645 -2.4373534 -3.0733738 -2.9442453 -0.46390098 3.1178386 0.62404305 1.2601118 -3.732797 -0.608645 1.8465405 -1.17521 -2.2223718 -1.766149 -1.8297864 4.3766255 -0.74395174 1.811501 -1.0318009 0.21020576 3.0822625 0.5878914 -0.64629275 -4.511595 -0.7463487 5.3854456 -4.0611506 2.9190235 1.4295852 1.6466978 2.1276326 1.7732525 -1.0630926 -3.8744988 -0.11394459 4.66353 2.2688146 -0.45910844 -1.6330866 0.8684255 4.34343 -1.1745194 -0.64919025 -0.994906 0.78200525 4.098837 -1.9543953 -2.8912125 1.5106862 -1.9389325 0.005692862 3.2706773 -1.6355281 -8.074897 0.93557745 0.029508846 -0.7383622 2.1521087 0.004222393 0.22266774 -3.996928 0.88450134 0.26720056 -3.5432305 -0.68836236 1.1217898 -0.9637291 6.243695 1.8403571 -3.8476665 -3.4395595 -0.41802394 0.6193614 3.328919 -1.5174507 1.0909474 -1.9506824 1.9020433 1.0649118 -1.998636 2.2101748 1.2871562 -1.0283759 -3.801904 -1.5587093 2.1951718 -1.0948113 -5.285061 4.1210876 -0.32037324 -0.3458209 4.7299423 0.41578642 -0.50957 -2.5453992 -1.5202556 -0.7816206 4.365506 -0.8362253 -0.45893008 0.06600943 0.32719827 -4.3567967 1.1579832 3.0189333 1.2839601 1.767773 2.2892914 -2.4998863 3.926847 2.0416648 0.4590571 4.2948723 0.86381525 -0.6938926 3.6275468 -0.93379605 -0.9887094 1.6960179 -0.44052786 -0.7161352 2.7509332 -5.884548 -2.238019 -2.4870179 -4.146298 -1.7117394 3.0944767 -1.7015386 1.3573368 -1.639433 1.6076192 5.1742992 1.9312533 -1.1116712 -1.1348097 -0.5854988 -0.74899685 0.31285596 0.11467276 -2.3797047 0.4055078 -2.827353 -3.2522912 1.2401862 -1.6910684 -2.9477477 1.3575349 1.4902866 -2.1821916 0.49993595 2.7736216 2.8421967 0.3326177 -0.9660161 -2.1770809 0.9311315 1.8209918 -1.60842 1.120203 -2.6351843 -1.1732461 -1.598048 -4.4439244 1.6524543 -3.6018229 -1.3836031 0.13836044 0.15830041 1.0022079 0.694499 3.116418 -1.8346897 -0.6069784 6.01478 4.0975575 -1.8385105 2.140151 4.4952483 -0.93483716 -2.0329838 -5.302464 -4.0947213 -2.9785216 3.9605768 2.4278536 -1.5734624 -0.47673914 1.0728697 3.4951408 0.117703564 1.1899703 0.36010918 5.9470334 -0.8853701 0.53671575 -2.6410117 2.0163522 -1.1269971 1.0635227 3.1357517	3-hydroxy-3-methyloxindole is a methylindole that is 1,3-dihydro-2H-indol-2-one substituted by methyl and a hydroxy group at position 3. It is a methylindole, a member of oxindoles and a member of hydroxyindoles.
131953108	5.361905 5.5910788 1.1200707 -6.4254417 -5.4945903 -6.1045585 -7.013942 0.5097453 -4.0088367 7.7786913 13.007638 -6.9481797 4.7764254 7.6058383 4.891739 -4.8675036 8.98474 -1.4949355 -11.603083 4.3844404 -1.3717153 -8.992533 -4.210535 -7.7029824 -8.016435 1.6583796 6.731024 15.693472 -3.1065984 -8.685128 -0.95890045 1.0493025 -1.1275616 4.9142685 12.548815 4.7097282 2.4531996 2.637364 1.274733 2.1984797 -0.55847365 0.8030496 4.3619328 -4.1938725 -0.8466231 3.7172093 0.045992523 -1.763787 -0.6263991 0.8019873 7.363623 -1.2135166 0.7872262 2.837597 0.691612 2.8964467 -2.960589 4.5291653 0.70544547 -3.189471 4.5583944 -2.1812158 -1.1560295 8.58738 -3.4912171 1.9183214 2.5199203 2.991683 3.1743963 -6.762622 4.832867 1.2156211 -10.310536 -1.7301807 -2.336577 -3.7649517 -7.464926 9.126346 5.590438 4.992589 -3.9226637 -2.6124687 -1.0338832 7.83676 1.7731336 -2.7567897 -4.6247644 -4.61213 8.045974 -3.0490973 1.1530356 -1.23477 3.7608972 2.8019705 -0.47701246 1.6980016 1.32655 3.0189753e-05 -4.796435 -0.06094654 5.3170433 -6.980342 -6.105005 -1.0579624 0.15569764 4.678526 -3.2150438 -2.2201786 1.8665297 3.4749486 -3.4937444 3.3928943 -6.7240524 -7.91807 3.6527731 -6.185231 -3.4364376 5.7027717 4.4023027 10.569831 5.885503 -0.44251156 4.2559147 -0.811309 5.661705 -11.019194 8.4405575 4.6397295 -3.9353824 6.043848 1.0229286 -1.029868 -10.650143 3.5776412 8.178065 1.0566103 1.0135725 -1.6618423 13.912655 9.288787 -2.8356462 1.3202587 0.8681316 4.8280497 5.8423157 -15.49346 -8.042522 6.3358803 -4.2925673 -2.3568509 -4.1750617 -1.2655512 -9.015934 4.464005 5.4013786 -3.7127502 1.3123139 6.608197 10.200022 -6.021869 -7.1713815 5.8545637 -0.3316756 -4.5134296 0.69137424 1.2479784 6.4258595 8.293532 -5.691186 -1.1844597 1.0851758 10.190541 0.17441006 3.4980972 -4.5567546 0.0019456968 5.7214694 5.91918 -2.371502 0.006074488 0.385837 -1.8411597 -10.007293 -1.3397931 1.3960092 -1.0168171 -7.9852424 1.2890639 -1.7754765 -0.17666817 6.453734 7.06917 4.810128 -3.1061647 5.651335 4.8525376 9.693177 -3.9895024 4.6797667 3.3920143 3.585282 2.286292 1.8293715 5.556255 -2.0602205 -1.1725256 4.7212887 -4.523836 5.6510015 -0.14717749 -0.51966274 4.495212 3.090871 -3.7304347 5.9417315 -1.8499504 0.75231946 -4.020794 2.3523927 1.1020055 2.651386 3.0184643 -7.0573874 2.5857348 -4.0445585 1.4286777 -0.91070735 2.5541751 1.685941 4.1254387 0.32442844 4.168232 1.1338341 -4.619955 0.24143717 -3.3371794 -0.5978448 -4.070582 -5.4595838 -8.308463 -3.9276774 0.2006842 -2.5169466 -1.1963687 -1.119287 2.9182847 -2.5773523 2.9926064 -4.225887 1.595676 3.090875 2.453179 -0.84825784 1.6860472 0.6280164 -1.3644364 6.115359 -2.3593595 -1.277012 -3.8665445 -3.0318096 -4.854425 -6.423027 -0.83719486 -4.8143144 3.835276 7.2241254 1.4241409 4.5484138 -2.4156034 -2.2917798 -2.459444 1.0372066 6.365922 -1.03128 3.5438216 -0.97295034 4.8258133 1.100992 -2.2150393 -10.607233 6.5261693 -1.2389702 -0.0817143 1.2649543 -0.95533514 -3.336117 0.932187 5.869815 6.473175 4.1432586 0.6732116 5.20105 2.009862 -2.9876597 -7.2779813 1.0283991 1.2493074 4.374089 4.565607	All-trans-4,18-dihydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid bearing two hydroxy substituents at positions 4 and 18. It is a retinoid, a dihydroxy monocarboxylic acid and a secondary allylic alcohol. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4,18-dihydroxyretinoate.
86289375	4.037763 5.3142176 3.0624886 -5.2746196 -4.969678 -7.944211 -2.4941394 3.300119 -2.3544192 3.4502099 5.226443 -4.640754 0.9849416 -1.7352952 -1.9171848 -2.5161126 -1.9076488 0.30440524 -3.541457 3.7026925 -8.88285 -6.376148 -7.283895 -8.170878 -4.0416803 3.9188912 2.8609285 5.1601787 -3.332557 -5.072308 -1.2762446 -6.2931747 -0.6399647 4.149866 5.265755 1.3907303 -0.013353059 4.4695373 -1.5573429 7.302169 -5.5484715 -3.9188933 2.7370617 0.5126544 -2.2068226 1.3086557 1.5298923 0.049896613 -4.6109304 3.4372976 8.763509 -0.30409384 3.9798012 4.0398383 5.180306 0.8922568 3.427181 1.6884975 -2.7743728 0.72221756 0.52182937 -3.8887033 0.8114917 4.8644433 -0.43711567 2.9404695 2.691214 -2.2807164 1.6817069 0.005892724 1.9464576 4.723492 -5.1206565 -1.8636408 -4.519738 -2.6757948 -3.4346037 1.1919018 1.203823 3.9667013 -4.6853275 -4.89837 -0.84344095 2.413587 2.0126379 -7.087333 0.62677443 4.2606893 5.669211 2.6931973 0.3173377 -1.168216 -2.2700272 2.0391834 -2.4340672 5.0558424 0.25215542 -1.3360041 -3.7557006 0.21266098 5.0010376 -2.3503506 -6.446164 -4.803837 -1.7003033 -1.2779511 -4.142884 -1.159637 -0.90333045 3.7890022 -2.7436066 -3.1177268 -2.1074526 2.4458296 6.0330606 -2.4435322 0.38441166 -0.09748169 5.105325 4.0539236 5.217748 -0.4062745 -5.085381 -1.6747924 2.1185925 -6.185129 7.863775 7.654939 -0.14333104 0.9668926 6.3720717 0.41632578 -6.4784455 3.222105 5.738941 1.4251884 2.4752586 -0.33907554 10.03089 -1.3061458 -2.5398605 0.15855834 1.6735322 5.978949 5.999928 -7.5931897 0.22692744 4.707054 -0.55053765 2.4919739 -1.4780561 0.98055387 -6.8768315 -1.6712822 2.871509 0.18949154 7.1271935 2.613204 4.3571525 0.46031827 -6.896278 2.8183088 -2.1870458 -5.847048 0.5616798 -6.1817703 7.21897 2.2956803 -4.097103 3.0012057 -1.3110939 5.1017523 0.88352704 -0.25098264 -0.8524979 -1.4791411 4.9090433 7.3021636 -3.8334568 -8.9179735 3.491114 1.4741502 -6.18159 1.3786354 2.3166335 -1.670209 -2.773712 1.7274889 3.7062943 5.554342 6.345767 9.278376 0.9686259 -0.7614763 -4.027061 1.5901728 3.2257693 1.7426451 0.50381565 -1.7135602 -2.9589815 -0.5711934 5.0037394 5.77743 0.06571338 -1.0766138 1.6565919 2.939104 2.5719266 5.8082776 -0.4974286 -1.4361794 0.3826461 -0.9019357 3.3101583 0.6504336 -5.836278 -3.927542 2.757779 0.4277029 3.758526 -0.6124342 -3.2829194 2.5370352 -8.114803 -3.039256 -0.7353818 0.71297693 -3.9008489 4.184276 -0.9382448 3.1898506 -0.91913164 -0.7676471 5.757789 -1.8477978 4.230361 -0.2337412 -1.2457577 0.6029177 3.0405576 -1.5938356 -1.7209325 -1.4622154 2.9389083 -2.6159708 -0.5387461 3.2739098 -4.686461 1.3746128 6.0114164 4.2413015 1.4793757 5.1521635 -1.959663 -0.09728318 4.8095007 -7.0900254 1.3414667 -0.38671714 1.7485538 -1.5436615 -0.6805066 -2.5724945 -2.1858923 1.541901 0.647732 -0.46615633 8.482723 -1.6488892 0.5253772 -0.30977988 1.2378762 6.442415 8.608855 -0.94710594 1.8858826 -2.5431304 -4.0811467 -2.2153356 -4.2036076 -2.6894739 -4.9916773 -0.6503784 8.235695 -2.7569072 -1.3413051 -0.2874887 4.6776295 1.2190399 9.83645 0.913627 7.408808 -6.4050026 -1.2319101 -7.338454 -2.2071347 -1.8458209 6.0402713 1.7612957	Mugineate(1-) is a tricarboxylic acid anion that is the conjugate base of mugineic acid. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mugineic acid. It is a conjugate acid of a mugineate(2-).
5464391	-4.5321407 8.879901 -5.059385 -6.3880897 -2.21543 -16.91786 -3.0406609 2.2980347 6.2160244 0.77849156 11.263 -15.055658 -3.0570767 19.585867 10.680732 -0.08943771 11.214732 -2.462685 -28.558138 12.485219 -6.850028 -18.82033 -2.3790152 -10.456775 -2.9041388 0.82400614 2.2031288 17.105825 -2.546959 -9.979939 3.0231566 -2.562505 6.5508475 15.138017 10.364089 8.9667845 -3.0230832 8.898284 2.0508575 -1.3727342 -5.9972873 4.309795 -3.222398 -12.846703 1.7716558 -6.103868 10.769372 -4.4476857 3.688335 20.10092 12.51023 -2.862576 9.407669 8.006781 8.182569 4.6211596 -9.684317 0.82766116 -5.9302917 -3.3146482 -3.2171946 -5.792175 -1.9497402 7.510554 -8.2353 -0.8704488 6.6728835 11.11911 -3.7437587 4.9621286 5.8968415 2.153068 -10.590881 0.40466356 -4.891237 -9.974332 -21.631817 18.456188 15.378922 18.679672 -7.709025 -9.710877 -3.0781572 5.968863 3.979708 -5.6585755 0.44270012 -5.6162763 18.094501 -6.046774 -4.9951777 -4.866015 -3.4714153 4.8819766 0.66376334 3.6837304 8.1413965 3.379413 -5.411957 -1.2002896 6.060178 -14.406444 -19.56755 -3.0626185 13.298597 0.6946874 -4.33027 -7.072532 0.32813323 2.9549818 -10.812381 -3.441701 -3.1463718 -1.885858 15.125532 -10.179981 1.8793708 2.26867 7.8228793 14.029557 11.672515 1.2678413 -11.362573 -5.9193816 15.966831 -18.969479 21.546593 10.400077 -13.507153 7.9800086 7.1476364 4.1073127 -21.712202 10.187042 25.466806 10.231016 -0.0217648 -5.871079 16.485907 20.599745 -10.266807 -5.0760875 -6.0867023 6.9356723 21.522417 -14.622155 -9.410365 8.029797 -17.281984 3.18621 14.968393 -2.488378 -28.105875 8.3631315 -2.4668295 3.0646684 19.746511 5.229285 5.778278 -14.524674 -14.89566 2.9198487 -8.776153 -3.6138322 11.840688 -9.412597 28.486305 13.220339 -11.55101 -9.266414 1.3585261 7.7076683 11.751932 -3.502129 -1.9711369 -4.266776 12.453835 11.35685 -6.8744874 2.3067546 1.9024965 -2.2787654 -15.42122 -4.17168 4.681434 -6.2349777 -10.319954 5.1228642 2.0303414 3.0200453 7.297743 4.7308316 3.8706932 1.8853532 -9.098692 -1.8257499 5.9616413 -5.154601 1.4119271 -0.15299696 2.4074528 -12.771665 6.1305923 12.360841 -0.61275846 1.0870215 -1.4705306 -2.1400964 7.909133 6.051069 0.052927583 10.309316 -2.6875477 -2.0390766 3.4366555 5.625393 -2.687499 7.244961 2.5419593 -5.2974343 2.306455 -10.560437 -8.171791 5.030606 -11.472239 -7.418086 4.5941453 -2.9246013 3.7391162 -5.3350487 7.893073 15.613481 2.474642 -4.9102125 -5.0282965 1.5879458 1.2602004 -0.641292 -4.026469 -6.8891134 -1.9611582 -9.108015 -9.228289 -1.1921108 5.4964194 -5.039897 6.6115522 -3.6998212 -4.669137 -2.3487396 5.9033847 11.5751705 3.0053668 5.6310883 -2.5884514 1.4992354 7.0160456 -13.654994 2.2480602 -4.1426535 -2.6552496 -12.419056 -8.509393 3.19005 -8.263175 1.493038 6.5553465 5.099728 6.346235 4.025114 5.5349474 -5.0659533 2.3714213 17.297773 20.104998 -0.9663248 5.740054 4.9208274 5.8690658 0.044161122 -18.692469 -11.453496 -6.1512847 13.328415 16.254019 -12.915759 0.90460944 -2.3742938 16.883402 2.6187606 3.696595 -4.3919773 19.883577 -6.5151205 1.8213366 -17.574953 3.8131406 -3.9687402 6.8350353 10.817461	Pradimicin B is a member of the class of prodimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is an aromatic ether, a polyphenol, a secondary alcohol, a monosaccharide derivative, a polyketide, a pradimicin and a L-alanine derivative. It derives from a D-alanine.
91825699	-7.901317 20.169147 11.351302 -1.7023243 1.8666501 -56.02239 6.6279883 -1.7126832 34.208115 12.22347 -1.6751087 -13.978046 -28.115501 19.929525 15.280772 -8.152111 15.56982 -24.759108 -67.85824 32.16809 -16.540142 -41.95578 -31.416842 -13.556713 -25.649246 6.4751406 6.624521 17.425762 4.724301 -16.370718 7.0544834 -5.152399 8.192429 24.683823 48.63274 -0.8327258 -14.887697 28.963076 6.1957173 -0.10698252 -31.417698 11.089127 -6.1290884 2.8614244 -8.084595 -0.13587731 -3.1928947 20.295122 -2.5615082 59.686672 19.97711 -9.16452 28.741444 3.664826 43.441975 0.8052129 -11.6642275 27.765493 -11.2290535 -5.9917736 11.984894 -20.668678 2.2977288 15.751175 -17.195461 -0.7196704 12.283685 12.01396 -2.2632163 -21.886278 1.5405738 12.938078 -28.789143 12.851121 0.3087415 -19.269333 -48.406834 32.095497 -2.4132233 7.0587687 -26.518835 -19.809679 -15.115409 8.255085 15.822292 -6.2113457 25.613047 7.2427588 22.201353 -9.896886 -3.548897 -0.7742864 -1.6733434 9.091174 -5.230878 -14.678166 23.605282 8.862989 1.0566365 -10.67071 27.590233 -2.8373687 -38.637833 -1.1790442 26.379444 12.486008 -3.2636926 3.8538227 4.567354 13.715606 -20.874212 18.414839 11.864031 -5.918139 41.381863 -27.258099 -12.269506 14.673949 29.207056 22.74787 26.723845 10.173195 -32.4329 -10.233739 18.635818 -55.82459 45.945602 22.100613 -35.54683 22.397356 -0.43269897 11.266105 -34.896248 47.179916 59.965508 13.334415 14.72137 -10.16347 42.95441 38.961624 -24.326433 -0.5424385 10.750925 12.056986 61.93596 -20.606274 -22.070133 45.7368 -36.244087 6.4483757 25.077585 12.260287 -26.740896 11.1205225 -0.37506685 16.352085 52.12258 28.367455 55.527466 -12.384162 -51.710556 3.100068 -24.472704 -1.0266784 16.708479 -7.154537 79.26713 21.611893 -31.12044 -0.69011104 22.668112 31.994802 22.831488 -6.657163 -9.469815 1.6457019 35.646828 35.28012 -8.622954 -5.672059 -31.042227 6.843435 -27.604736 0.43998474 2.6651073 -11.169043 8.665017 -23.02346 10.202007 -2.8231075 18.087053 15.126732 6.8716855 19.6898 2.647149 20.537302 4.815106 2.4018922 6.0696855 6.976182 3.412807 -4.072964 15.729779 38.612873 15.43203 -2.6713045 -7.405586 2.24018 -1.4918082 23.115604 5.6316514 -7.8316097 -22.075354 -11.824249 -15.188009 23.583508 -5.589527 0.91290885 13.212304 -17.497126 -6.913171 -3.2864876 -1.056779 26.93059 -11.580709 -27.656446 -27.510479 8.884605 13.543268 13.888183 0.26777792 7.422424 8.306851 4.472789 -7.0632668 3.886606 30.919537 -2.6623087 -39.683178 -17.602242 -9.450366 -3.7918375 -1.450655 -6.9103446 23.890146 7.5064955 4.815141 -20.251219 -7.345075 -6.5147533 9.752886 9.229126 -18.790392 16.372797 18.91401 23.829401 0.022184193 -41.689392 -18.30725 11.42724 -20.987713 -18.101696 7.3559823 -3.7351544 5.878052 -11.83357 19.86358 15.866901 28.64063 -5.8530207 3.3285217 1.0641295 3.2401383 2.493222 43.473473 39.43102 -4.606747 -19.304987 20.630896 18.511545 1.3661215 -8.716835 6.33444 1.3508607 27.942907 -25.412567 -17.116425 -11.809462 34.824005 9.76448 13.306463 -16.639896 48.84129 -4.547256 12.570277 -41.85793 -7.172851 -11.140718 23.370735 10.477773	Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a branched amino heptasaccharide comprising N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->3), (1->4) and (1->4), to the beta-D-galactose residue nearest to the non-reducing end is also linked (1->2) an alpha-L-fucose residue. It is an amino heptasaccharide and a galactosamine oligosaccharide.
160663	-0.7148314 1.9943098 -1.1620458 -3.0948505 -0.73665714 -3.5650067 -0.5508654 1.9440647 -2.113249 1.3665767 2.1563058 -3.9160235 0.83489215 -2.7120237 -0.66924345 -2.2876015 -0.26133054 -1.1942508 -4.63161 1.8872812 -2.8102124 -2.8887954 -1.2386897 -3.5076058 -1.1665467 0.84635353 1.9841022 2.109796 -1.8498169 -3.1360695 -0.11024541 -1.8809925 -0.012766084 4.0787024 1.8389385 2.2903855 -1.2196403 2.2795908 0.6643269 3.6091924 -2.5015116 0.548599 -1.3142743 -1.4492158 -3.5772681 -0.5144323 -0.08295819 0.883187 -1.4670916 3.4343767 2.6525302 1.0756396 0.24348398 1.8030989 1.66972 0.25508425 1.1886913 0.49876013 -0.24951644 -2.0764897 0.07639973 -1.6019284 2.0625396 1.8594629 -2.2458777 1.9312226 2.915559 1.5205642 -0.01220043 1.1880465 1.4345578 3.163684 -4.20235 -0.31336045 -1.7880037 -1.2975175 -2.1780047 0.11462855 0.55733746 3.618844 -2.793609 -1.7166816 -2.4234824 3.0952382 2.3061745 -2.7439907 -1.5081615 1.4572662 2.7400882 -0.020390123 -1.3278089 0.41954628 -0.9014801 2.8610613 -0.8124031 0.96544313 0.40881804 -0.74072945 -1.7175223 0.23825449 2.233478 -0.5177296 -2.0142493 -0.9076614 -0.030812293 -1.2868962 -1.4134275 -0.6103033 -1.1608127 2.0161164 -1.3016721 -1.9547722 -2.4620938 0.50728816 1.3257605 -0.925081 1.8411734 2.1945992 -0.1488138 2.6828725 0.48155385 -0.39975792 -1.6505612 -0.3726688 -0.14653447 -2.3719764 4.4249396 3.0788724 -0.8897866 0.5958611 4.15565 -0.18181986 -2.836923 2.831674 2.3633847 -0.7360877 -1.3775375 0.7920019 5.8655763 0.69050425 -0.6706103 -1.4393415 -0.45161763 1.9023781 3.3590968 -4.6361494 -1.8272585 2.622492 -2.3216786 0.32173464 0.362233 -0.41520667 -2.2217405 1.326404 0.44722617 -0.4079207 3.6665287 1.6306897 2.1689167 -1.6189303 -3.5196872 -0.59596 -0.44881427 -2.749133 1.045901 -2.647506 4.6193347 2.56883 -2.5758293 -0.84227383 -1.7216557 1.9321415 1.6543562 0.525015 -0.221951 -1.524983 3.671951 3.4158683 -3.3460758 -4.3910093 2.1301692 -1.3592048 -2.814971 1.5109117 2.116121 1.4410533 -1.6963474 -0.0813179 1.3415048 2.033648 3.196309 2.9979396 1.1422858 -1.3631525 -1.617923 0.36542863 2.5930986 1.4679642 1.3777101 -0.59198767 -2.8215182 -0.8975719 0.6469356 2.8721352 -1.8265955 -1.5579008 1.9645017 1.1179919 1.6545205 2.2194767 0.58270305 0.4735402 -0.06551927 -0.9117368 2.1818027 1.0003153 -2.4152339 -0.228611 2.1359506 0.56043524 0.04695905 1.152888 -2.7118337 2.0474591 -4.04547 0.88614124 -1.4124962 1.1832107 -2.9456873 2.0208364 -0.31957197 2.06626 -3.567641 -1.3661553 1.2600311 1.241146 2.2309964 -0.8522805 -0.31305844 -0.78278035 0.66186863 2.1016014 0.090059675 -0.23307708 0.18169917 -2.130464 -0.39911452 -0.8406644 -1.422154 0.4724452 3.5866203 0.6641806 -0.9272675 1.7752956 -1.5218811 1.0028088 2.056251 -1.6835443 0.9531355 0.009494528 0.53133315 -2.7677233 -0.42020798 -0.5124086 0.49571866 1.2198886 2.2208557 2.0525682 2.1537378 -1.6186717 -1.1846402 -0.51606476 1.4749379 1.562803 2.0408883 -0.8009176 -0.14637026 -0.24981621 -0.3552756 -0.6167622 -2.4672465 -0.3730287 0.81972605 0.12371404 2.819564 -0.62049234 -0.055834733 0.54827285 1.5355299 -1.1974893 4.3513083 -1.8759198 1.4720135 -1.7510254 -1.1750736 -3.7507145 0.6108347 0.27766234 1.813587 2.1878123	3-ureidoisobutyric acid is a ureidocarboxylic acid that is 2-methylpropanoic acid substituted by a carbamoylamino group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 3-ureidoisobutyrate(1-).
21941690	1.7814445 1.8413252 -1.7285526 0.4280849 -1.4958259 -0.404821 -2.504684 -0.946179 0.50706446 1.2435489 0.69226867 -0.3700259 0.26352686 2.9718537 -1.1420153 -0.47211933 3.6986914 0.60315454 -3.5102124 2.51347 -0.75143266 -0.1474779 -2.6297135 -0.94283915 -2.074094 -0.031943675 -0.53396106 3.9515111 0.10526697 -1.7423133 0.43411243 0.31530854 0.7081821 2.580482 3.9687707 -1.1708347 0.32928932 0.5668761 0.009669267 -1.5329365 -1.4669536 0.33771792 2.2399728 -0.22359659 -1.2650414 -1.3776321 1.8449421 -0.927816 -1.6430379 -0.031520844 2.744071 -0.13756873 0.5815145 0.8876343 -1.1612992 1.5018938 0.5483129 0.10222931 -0.6478308 -0.54920536 0.11154749 -0.76558906 -1.1550999 1.9624865 -0.54011357 0.4464988 0.6626411 1.1306679 0.10332444 0.37792182 -0.25995922 1.8392968 -0.46041867 -1.2097771 -0.33463332 -0.7870858 -1.0578936 2.5402634 2.194269 2.3871655 -0.89706254 -1.3964114 -0.5371126 4.2421184 -0.082121976 -2.3177822 0.779 -1.6000984 4.1397595 -2.0658631 0.41124523 -2.5441108 -1.903988 0.3066687 -0.9549865 1.0829673 -0.23819438 -1.2380586 -1.133586 0.17514724 1.0398674 -2.0434816 -2.1373255 -0.118874826 1.7278843 1.148706 -0.6986221 -0.8732626 -2.4021068 2.8283386 -1.4563776 -0.14566466 1.5689698 -0.77296436 1.9943405 -1.0736675 0.013252839 0.15351447 2.0064912 2.0753467 0.63366115 -0.8462615 -0.647739 -0.9104522 2.3625338 -2.2371109 3.3756957 1.1967149 -0.55557793 2.66378 1.506041 -0.46532756 -3.011864 0.8985165 3.5942707 0.298429 1.8515619 0.9944421 1.1408429 2.609178 -0.3978238 0.12460351 1.6234229 1.6535832 -0.010468408 0.1703292 -3.3717868 2.577365 -1.3167464 -0.23011422 -0.32926947 -0.86630416 -1.1634244 0.60399324 0.6631506 -0.5723938 1.202927 0.909852 -0.25218397 -0.4490185 -1.7611182 0.043954417 -2.0433705 0.060891706 -2.2241392 -2.8289154 3.075247 1.1047397 -0.21483243 -1.4554102 -2.1210458 0.25687474 1.5393652 -1.2806218 0.07570299 -1.0878953 0.106857374 0.74193484 -1.0778964 1.3028972 0.59538054 0.9237828 -0.42414522 -0.21750389 0.95888704 -0.09217955 -0.6566288 0.27407837 0.7624762 0.652099 2.8775914 1.595159 1.0923117 -1.4475204 -0.5597146 0.878965 1.5880044 0.43676355 1.5805626 0.60375386 1.9707531 -0.7917361 1.9665091 1.3706859 1.7886337 1.3481255 -0.10810716 -0.947919 0.14415406 0.77348566 0.24443999 1.3333133 0.05349171 -0.23272137 2.3700652 1.6226748 -0.24126615 0.116420366 -0.23031299 1.1207757 2.3356173 -2.0414245 -0.5440005 -0.47664854 -0.2510505 -0.46559298 -0.5163928 -1.2463579 -0.41804206 0.77838993 -0.34930888 0.4493146 1.3509405 0.8050101 -0.46068695 1.130314 0.10698585 1.002181 0.30113018 -1.5400546 -0.23618399 -3.6385663 -1.7974477 0.35527357 -1.6485753 -0.33417854 1.7265639 0.46708536 -0.9130181 -0.924844 0.50912946 0.71522033 2.4359899 1.1243751 -0.3045284 1.669554 2.3429773 -2.520796 0.60624343 -0.7418491 -2.1451118 0.3840283 -1.9087554 -0.6487142 -2.2416844 -2.316797 1.1853954 0.08422576 1.7428288 -0.012983106 0.099423125 -0.17515609 -0.26654795 4.280339 2.8093252 -1.2739528 0.35511303 0.6110982 -1.4307828 -2.6859288 -3.6024113 -2.8471856 -2.539435 0.56756663 0.97333914 -2.2081952 -2.9474485 -1.1632116 2.2997181 1.4380642 0.4678707 -0.061644256 3.628074 -0.3190985 -0.11361481 -3.2279668 0.56929463 -0.3698511 0.6839913 2.129457	3-oxocyclopentanecarbonitrile is an alicyclic ketone that is cyclopentanone substituted at position 3 by a cyano group. It is an alicyclic ketone and an aliphatic nitrile.
37193	2.6846857 9.482493 0.4622929 -4.212751 -0.60118186 -6.965725 -12.582669 2.2035377 -9.014017 6.7056293 7.94509 -3.9498382 2.6952019 7.194435 3.7604797 -2.4037418 8.776381 3.0037003 -9.804158 6.795763 -5.4635124 1.6526458 -3.93743 -9.9079 -1.8667094 -2.3800614 -2.810975 11.666311 -3.7762418 -8.052812 -2.2669203 -1.0189359 2.090435 3.5907228 2.1479774 1.1490747 7.6626477 5.6160493 -0.64536875 -1.653219 -7.493529 1.8960198 9.8778925 -4.4637046 -5.913679 -4.632533 9.733753 -5.216469 -4.51132 0.29243425 11.918615 -0.08613984 4.0435505 1.1481711 -6.328233 0.9929119 -2.9758244 -3.1783621 -6.6580043 0.5175616 2.092187 -2.313015 -1.1101294 9.747043 0.56868994 5.1714215 -4.0958233 -4.512938 -0.028426178 4.5886626 -3.0953796 5.0811405 -4.780702 2.092659 -1.4970978 -1.1262994 -1.766241 10.449408 5.9906697 8.823466 3.1246278 -2.534706 1.9215815 5.5238276 -5.2523475 -7.2391143 5.385885 -5.561509 14.405485 0.86834085 1.8654755 -12.571802 -2.8061762 3.1694598 1.2618092 3.7806866 -2.8404691 -1.2432742 -10.31069 1.4108775 -2.3428721 -3.0560546 -5.232684 -2.8742194 0.56474364 5.7422166 -0.35666704 -6.3959427 1.5567167 6.16546 -3.1577566 -5.3224277 -4.7159343 -3.5540783 9.188012 -5.334729 3.1224542 1.7283357 1.4483461 7.8385105 0.4217809 -1.2792499 -6.5064006 -1.3154587 12.0225725 -11.167511 6.4701433 7.340882 4.615707 3.9606836 5.9498544 -1.5658636 -12.014616 2.7003794 7.31883 5.136306 -3.0994122 -6.1778855 0.36443758 3.1229856 -5.5786395 4.0715904 5.7226963 5.408882 12.671274 -10.468905 -4.844143 3.6537433 -8.068078 4.508527 8.92991 -9.778969 -12.43691 4.1667423 -0.670682 0.9990932 0.7888818 1.3967276 3.8215585 -6.970974 0.69376016 -1.1587241 -7.444266 -3.3607771 0.9904711 -2.4992745 16.192175 5.92804 -2.8801234 -5.021281 -1.6362569 -0.8511177 7.8135567 -1.3844483 5.9469824 -7.0910664 6.6270776 -0.574341 -14.268168 -2.1748154 9.535706 1.4724702 -6.96576 -1.9284301 7.557293 3.7368627 -10.925611 5.0621085 -3.1790662 1.2724954 13.750119 -0.43135247 -0.7573817 -6.7950506 -6.046919 -3.197487 7.662934 0.06670755 1.3491518 0.91514516 2.7847114 -11.058785 4.7040105 4.600906 2.6255832 1.3875542 2.3827503 -3.0883126 7.3142233 6.8220735 -2.4217565 9.852389 1.2449737 0.104818106 9.553891 1.6322331 -6.2144885 2.3162878 2.526391 -0.9531091 8.908672 -11.752147 -8.381458 -7.122747 -11.563625 -1.1698427 5.5861044 -1.388794 3.9375231 1.135047 2.3768435 12.983135 5.7899733 -1.3831937 -1.8563421 2.1085768 -4.1584926 2.5915086 -1.2906029 -4.3950696 1.7780638 -8.39861 -5.7505245 0.7058868 -6.198762 -4.523637 4.1969566 0.55859864 -11.015482 3.8024025 2.6504376 11.164322 10.479915 -1.6549289 -5.1524487 2.3636005 5.9273667 -9.453314 1.8164729 -8.820139 -5.9733305 0.749049 -9.787626 0.00752379 -7.4768405 -6.321703 -3.0171285 -0.36923537 4.2326083 5.291314 2.98189 -3.9778762 1.2937398 16.16112 16.899708 -7.40114 0.15847811 8.880688 -4.7409077 -4.137457 -13.287908 -13.284299 -13.301597 6.902278 4.3462143 -3.1573527 4.9142575 -4.1694345 6.239383 1.4462807 5.5638046 3.8596032 12.751044 -2.7791758 2.661798 -8.857904 0.73102504 0.5019136 3.048545 6.206366	Difenoxin hydrochloride is the hydrochloride salt of difenoxin. It has similar actions and uses to diphenoxylate hydrochloride, being administered for the symptomatic treatment of acute and chronic diarrhoea. In an attempt to discourage abuse (at high doses, difenoxin acts like morphine), preparations usually contain subclinical amounts of atropine sulfate. It has a role as an antidiarrhoeal drug. It contains a difenoxin.
72193647	-3.824166 8.8465 1.0420274 -5.335555 1.1487098 -23.055626 -10.340886 1.3526636 1.0222373 3.9138086 16.074848 -16.603388 0.6244793 21.885187 15.093898 -0.9029949 9.931786 -1.816184 -29.850126 14.43475 -6.4480066 -13.881648 0.5546817 -14.346405 -3.3442776 0.7333156 0.7294484 18.291592 -3.8254986 -5.764943 1.6322131 -2.6316023 7.8921595 9.043182 8.30113 5.886764 0.20273685 7.507314 3.4857645 -2.9753299 -7.0093575 5.520832 -2.781763 -11.868734 4.6846485 -5.6171455 11.39251 -6.0161753 3.0245607 17.692083 13.769474 -1.2226567 6.78906 6.4465785 4.237787 3.5449984 -11.759893 -1.1042645 -5.566835 -2.3810892 -5.659913 -6.365027 -5.2720633 6.9773827 -2.0512109 -2.8275948 3.0912268 2.5663476 -0.92109966 1.4681273 7.3188686 0.89256835 -5.7064385 5.146053 -5.3621216 -7.9217386 -20.462658 22.989862 13.2074375 13.929499 -1.9517156 -10.690112 -2.9520078 0.9420542 3.8417761 -3.3321877 -1.1844991 -4.8981805 20.083578 -8.112393 -2.724525 -12.246196 0.9378075 1.0563102 4.360609 -0.6904214 7.7557073 1.1105154 -8.428076 -0.41858116 5.5393476 -12.251836 -17.17691 -5.063411 9.949744 5.403457 -0.26669568 -9.406324 6.331863 -0.20441818 -9.203022 -1.5042336 -5.859558 -3.4753869 19.125525 -9.693531 0.5753908 2.68919 8.052208 13.069534 12.301943 -0.6958775 -10.7678175 -5.353723 15.690414 -21.503119 13.96778 14.174292 -13.106729 5.6197267 2.986231 2.3926113 -18.345428 5.10887 24.648582 11.8031845 -0.4733595 -9.3793 12.265246 17.245747 -8.192139 -1.6674732 -2.4387753 7.1713037 25.825264 -17.445543 -6.0316186 6.3952346 -13.27486 3.6429424 17.450415 -3.3035154 -25.806076 6.28218 -5.137414 10.20366 15.169478 4.5989146 9.025427 -15.428632 -13.448407 1.8536887 -3.9935217 -5.011579 18.215002 -5.894749 27.263933 12.113129 -6.914262 -7.13744 4.2301273 9.742669 13.305658 -3.5569496 3.511156 -0.43880746 12.980714 6.229982 -9.532034 3.522888 3.302694 -2.6608593 -18.723108 -6.3772664 7.9339447 -5.0233107 -9.071042 0.5361367 -1.2670672 2.4927633 9.822482 0.06936555 4.175016 2.828205 -8.437847 2.8693838 9.019091 -4.439694 0.012298629 -2.037094 4.750327 -12.150059 7.0481024 8.115785 1.6442245 -2.4509 -4.2559295 -2.3345284 8.748361 6.701145 -2.6096637 8.922581 -1.3639948 -3.1894078 5.262085 4.651789 -2.4917037 6.134128 2.4216523 -7.727617 4.266282 -11.531897 -11.2707 1.8351775 -10.83302 -4.760371 6.5273323 -2.7957122 3.4059906 -5.433871 7.457233 17.36017 4.4602823 -4.087594 -7.6208806 -0.3000059 0.20422079 1.2335906 -6.7824793 -6.83769 -0.81330127 -9.053467 -5.576095 -0.7401009 6.5717783 -0.5060062 3.1334038 -4.321994 -5.1076546 2.9278843 0.9321465 11.510878 3.9475212 4.0478516 -3.6704915 2.0136373 3.6161418 -14.464744 -0.9180404 -8.052613 -4.4522614 -11.342712 -7.6558237 5.3674016 -10.905536 -0.32658654 1.5884625 3.558969 2.806846 6.9090047 4.621751 -6.067258 0.4935022 17.149605 19.12503 2.4379895 6.2897363 7.1204205 8.201542 1.8844985 -13.627193 -11.062433 -9.134304 10.717193 13.092144 -9.6438465 7.1244717 -4.2559266 14.250956 3.6170382 2.2236068 0.22948253 17.478281 -4.0620155 6.2994585 -11.654919 2.2855618 -6.3180842 7.385424 9.016837	Malvidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, a polyphenol and an aromatic ether. It derives from a cis-4-coumaric acid and a malvidin.
441350	-0.88392276 1.5004914 -0.75293076 -1.5234759 -0.8376637 -4.2580504 -2.06353 2.239396 -2.7518253 2.6067235 2.393226 -3.5212095 1.8687478 3.0341065 1.6903962 -0.8678603 4.052583 0.6466234 -6.350056 1.9149883 -2.9140277 -2.806911 0.7127758 -5.9391594 -0.6293472 -0.4493166 0.12387396 5.10235 -3.021956 -2.0025654 -0.98551977 -0.27275473 3.2578564 3.8624465 -0.051940143 3.1511831 2.1250448 1.0080477 0.10884381 1.7862706 -2.1845496 1.1265855 1.4112282 -3.0470865 -2.413052 -0.96887887 4.838922 -1.444982 -1.1408046 2.8752863 3.2187538 1.5513381 1.5573444 1.69693 -0.03753832 2.623331 -1.6084232 -2.537295 -1.1927867 -1.3728799 -0.5180218 -2.5280604 1.0532944 2.3351398 -0.75100726 0.24643457 0.9055735 0.29760763 -0.3701839 2.7674437 0.8828255 2.4910517 -2.6819828 1.8961523 -1.2104673 -1.578692 -2.1716084 2.5789719 3.5643377 2.8555977 0.32397395 -1.7962725 0.44914633 0.5232291 0.68842816 -1.8473728 1.4187118 0.7119644 4.156943 -0.7067124 -0.8663835 -3.9185975 -0.06998528 1.5538354 0.5166172 0.8561777 1.2169951 0.3085573 -3.4077964 0.6662939 0.97150826 -0.9088923 -2.5158982 -1.7169799 1.8839736 0.2868891 -1.0343918 0.29421565 1.9158616 2.320827 -2.1493707 -2.9615934 -3.6766264 -2.012013 2.3128393 -1.9307282 2.6397152 0.18792924 0.65355796 3.0861576 -0.21366604 -0.34433204 -2.7892892 -1.6095532 2.1855109 -2.762847 2.4245732 5.0269704 -0.35680312 2.357878 2.603749 -0.019178852 -4.4079223 0.578048 3.6350186 2.1773336 -1.6545377 -0.39157617 3.9640431 0.81810164 -2.5492268 -0.68986577 0.5078618 3.1209533 6.7964015 -6.7030573 -2.0314476 2.1032736 -4.5448427 2.1214268 4.4099474 -3.997154 -5.9854183 2.004373 -2.0690055 2.2591238 2.9281373 1.5109854 1.2751106 -2.7753353 -1.411462 -0.3004704 -1.790194 -2.371671 1.5678381 -1.4428762 8.182394 3.7454524 -1.5585359 -3.1297028 0.34174794 1.6231111 4.083669 -0.3936584 2.2031126 -2.8610897 5.078429 1.6301358 -4.735227 0.14930496 5.002 -2.7742136 -4.151226 -0.7609852 2.9697888 0.59745747 -3.4713643 1.2073039 -0.11264265 0.7703058 4.6301856 -0.32477075 0.94427055 -1.6722417 -1.7515095 1.3203764 2.2221897 -0.8870437 0.12130453 -0.8722457 -1.773124 -5.1644673 1.6129907 1.4056071 -1.2848786 -0.80599743 0.26928243 -1.0045847 3.7016594 1.5718756 1.0448642 4.0428176 1.0117999 0.40690362 3.326102 1.8771882 -3.2344198 2.2853034 2.0642104 -0.83857864 1.7637054 -4.5902896 -4.1564627 -0.27970302 -6.1363773 -0.78245103 2.1692126 0.21577209 -0.31067416 -1.3358654 2.1723251 6.133837 -0.22132559 -0.9362636 -1.4265187 1.4574525 -0.17621228 0.6198714 0.1426709 -1.4238526 1.1222128 -0.6311865 -0.9558635 0.29133794 0.25369382 -2.066658 0.9008716 -0.4943958 -3.0085263 1.2937026 2.2539039 5.130418 1.4825766 1.4589971 -3.4666963 -0.12318314 1.9992055 -3.308585 0.48591816 -2.6413794 -0.60467005 -1.734325 -3.2079623 0.16326414 -2.861454 -1.3444773 1.356059 0.8475865 1.3067478 1.5376002 0.2717499 -0.191672 0.40211564 4.7521133 6.0534277 -2.9494717 -0.54636246 2.715734 -0.9428471 0.18071294 -5.161262 -3.9409654 -3.8457885 2.456089 2.8534489 -2.583871 1.9786075 -0.34740552 3.7074962 1.0400449 3.8091993 -0.69515103 4.873294 -2.0736086 -0.28930902 -4.3727903 1.6131971 1.6297336 2.4401155 1.8121028	Alpha-methyl-L-tyrosine is an L-tyrosine derivative that consists of L-tyrosine bearing an additional methyl substituent at position 2. An inhibitor of the enzyme tyrosine 3-monooxygenase, and consequently of the synthesis of catecholamines. It is used to control the symptoms of excessive sympathetic stimulation in patients with pheochromocytoma. It has a role as an antihypertensive agent and an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.
11186921	-5.5197916 3.3745365 -1.1026803 -1.3664017 -0.75654 -7.528373 -7.440077 -2.2714822 -1.4868942 0.43537253 11.250749 -10.399379 2.2049348 16.575232 7.801509 -0.61070997 3.7176774 1.8906608 -13.30649 7.7075806 -0.68050325 -3.1001441 3.1303282 -5.83315 -1.7433509 -1.045786 -3.090259 11.6784 -1.6162438 -3.5656 3.6104898 -2.2485585 5.011407 5.262308 1.2580105 5.1481986 -0.07772218 3.1852129 1.5869424 -3.5658734 -0.2987639 3.9973702 -2.0394666 -9.066837 4.583667 -8.652012 7.8793364 -7.3653593 3.509038 3.4321506 7.474774 -3.4376264 4.1169724 4.740294 -0.33399764 1.6844265 -5.623441 -4.14733 -3.8123045 -2.5558648 -4.964432 -0.6883036 -6.1478 5.50943 0.98911333 -4.2862306 1.9093745 0.4504378 -0.006635368 3.3750474 3.1604416 -1.0649596 -0.4796734 2.0473864 -2.392076 -2.7929966 -10.260158 12.973175 9.51267 9.933098 0.30064708 -5.4265685 0.10218185 0.44290957 1.7014257 -1.7411599 -4.070865 -7.1859126 12.804431 -3.964115 -3.9729908 -4.981159 2.7413938 -0.40767848 3.3436713 2.8389666 3.4222665 0.96718717 -1.9810977 -0.50345874 -0.0013312623 -9.052671 -7.5314527 -3.317758 2.6864429 4.429651 1.4859259 -9.957834 3.5217204 2.9459546 -3.730374 -3.4671037 -6.716812 -2.6080863 7.5582294 -1.231264 1.8775678 -0.07281061 2.1851504 4.249662 6.146336 -0.6658467 -3.0538106 0.011194991 9.801257 -11.824944 8.19802 4.6886735 -5.5824504 3.1436343 3.3254156 -0.2841629 -10.260472 0.6885619 10.299836 6.5864353 -0.6575435 -2.4600413 3.1236436 9.141896 -4.6954217 -0.57955325 -3.7511232 1.9433331 9.974335 -8.151215 -3.0109732 0.504804 -5.635875 2.572298 8.087929 -3.3099327 -16.676714 4.4856944 -1.9385579 4.2539682 5.5581136 -0.9094682 1.9989921 -8.552199 -5.1322846 1.1658882 -2.271637 -1.9949558 11.605434 -3.6763644 9.513795 8.27378 -3.5167134 -3.8984945 2.2631671 2.5823038 5.268737 -2.7927034 3.4172704 -2.4718215 4.854612 2.2291567 -4.547742 2.608711 3.700661 -0.3297338 -6.931965 -6.0441065 3.9139988 -4.018665 -9.366561 4.3489122 0.7096678 0.87185407 1.8073094 -2.5058038 2.6671426 -0.97664297 -4.359446 -0.42333364 4.389494 -5.337004 1.3314378 -0.020004332 3.5778608 -5.8072367 3.200394 3.1972256 1.9283384 0.53662056 -3.407705 -2.9899573 5.078973 2.1085372 -2.177638 6.7507286 2.1946077 -2.0258293 5.0084357 0.875744 0.2648359 6.566852 0.6168023 -1.7210557 6.0728936 -8.524292 -6.3537097 -0.31479865 -6.944979 -2.5510747 7.710459 -4.587371 1.4560643 -4.865546 4.9090304 11.70362 2.767416 -5.1942635 -1.8017526 0.12626633 -3.6420813 0.51571465 -1.2217615 -2.7133024 -0.3050981 -5.7562604 -3.934765 -1.3137633 0.29319826 -1.3865356 4.181957 -0.8503563 -3.35313 0.5024526 -0.4690483 6.412316 7.616819 0.22724122 -3.5437295 -0.9306291 1.9041394 -4.629932 0.07886204 -6.862813 -1.8949344 -7.6819177 -6.5387044 3.3131838 -6.5050507 0.9366342 -1.7116785 1.8816199 -0.5577742 4.3862414 2.1853302 -6.1795287 2.2489803 9.466661 9.4868355 -3.4882858 5.401938 7.3085856 4.2131248 -1.9157219 -13.314027 -6.9898267 -10.176546 9.380766 7.8555474 -4.143775 5.4716654 -0.46219182 7.44292 -0.07700837 -0.46007323 2.698821 8.916575 -3.9567547 4.8818974 -3.4733148 0.101430774 -0.94586444 2.1361017 8.872602	4,6,3',4'-tetramethoxyaurone is a methoxyaurone that is aureusidin in which the hydroxy groups at positions 4, 6, 3' and 4' have been replaced by methoxy groups respectively. It has been isolated from the roots of Cyperus teneriffae. It has a role as a plant metabolite. It derives from an aureusidin.
86289099	3.2665117 8.17652 -2.8090322 -0.76052195 -7.5656676 -5.5374017 -6.030404 -2.102399 1.8219244 7.376543 6.538347 -2.5074542 1.1531379 10.357817 0.1666239 -2.0391939 11.529778 -2.176591 -12.846702 5.762094 -0.75277627 -8.695782 -9.362631 -0.9763806 -9.064319 -2.5412037 2.233709 13.03918 0.3495545 -3.041156 1.9233907 -4.039872 -1.8284445 6.4533105 11.097402 -2.4982746 -0.057682306 5.7703533 -0.50292015 -3.207652 -2.112714 5.3600936 5.922979 -4.247011 -1.4312185 -9.740917 -0.7882693 -2.8882859 -0.6456851 3.8597488 9.537523 -5.322621 3.821446 2.5767071 3.7254753 6.923693 -4.3719053 3.9627702 -1.8158629 -0.3006386 4.358165 -3.7441869 -5.0613427 14.905388 -3.3510203 1.0294713 5.4496202 4.5652795 4.7510614 -1.3741488 -1.4842669 3.0055819 -7.169106 -0.088449344 4.1963797 -0.78834915 -9.237917 12.153605 4.646454 7.7420797 -6.6230526 -1.5933236 1.3143032 8.604336 2.0280478 -6.7946925 1.55904 -5.325896 11.444959 -4.4088736 0.27482134 2.4795594 -2.5604997 3.853148 -6.272684 0.73076636 4.2829285 0.26216877 -0.97978187 -3.7139301 6.8239694 -8.278857 -9.255517 -0.77375484 4.3601213 5.413805 -1.1206126 -6.771865 -2.2891836 4.881428 -1.5811838 1.4879086 -0.5009671 -1.9813238 5.951034 -3.8193352 -2.8676965 -1.679675 7.1311793 4.9845977 -0.15898407 1.7810445 -2.3064928 -3.2214274 5.5251627 -11.642409 9.729292 0.91623133 -2.914604 7.568828 1.7813636 0.17998762 -11.62445 6.1403885 13.264585 0.9502755 3.0785983 3.623239 8.823284 8.988494 -1.7526901 -2.5204399 -1.9482907 4.4958477 5.5444703 -7.3201947 -5.002171 6.0894365 -6.96362 -1.7201123 -2.6218126 1.095955 -11.5826 5.8561497 5.070127 -1.4274923 5.639517 6.944777 5.4182715 -6.8009124 -9.135466 3.4993544 -2.6693163 -4.410491 -4.163146 -0.4539405 14.066245 7.44517 -9.469518 -2.9825675 -0.5245793 7.0638213 2.218505 0.99806976 -3.9712481 -1.9720488 5.023416 7.730824 1.4076461 3.560426 -2.55852 1.9775866 -8.308922 -1.8029146 3.3624763 -2.774125 -9.863024 1.5492568 5.9394712 0.65170324 5.2952447 5.872991 2.0299366 -2.3709311 1.4902829 1.6482607 10.471059 -1.5093353 4.7786875 6.699384 0.98696935 -2.4432135 3.5800943 10.02137 2.996851 -0.999958 4.4497666 -3.4095376 5.3524437 4.6777754 2.392142 -0.8693151 -1.4613667 -9.578016 1.4106876 3.124733 1.0768082 -3.0825114 4.1739335 3.014867 2.3576357 -2.590272 -1.6409223 4.9451685 -6.8772874 -3.3313184 -3.356199 0.32295695 -0.0802113 5.6673145 4.030885 1.3958241 5.173576 -2.287664 2.2354429 2.152834 2.071546 -1.4785179 -5.8183265 -8.506846 -1.8101351 -2.846737 -5.3636713 -2.209293 -1.7251422 -3.9576004 -1.4643763 -0.4481466 -4.4403496 -5.8434815 3.8291147 4.597142 -3.0659723 2.9280944 3.2480958 5.2599382 3.8415153 -5.078957 0.3234189 1.3789698 -6.1191573 -2.1177177 -3.253333 -4.6807923 -6.358522 -2.1673923 2.3903422 -0.027004994 4.343877 -0.5648778 -2.0281024 -3.4029207 -0.3775605 7.655775 3.0065396 -2.6066213 0.78493005 5.082292 -0.7921343 -3.7585614 -15.907791 -1.3943298 -5.5381737 5.631849 1.2715261 -5.5182147 -8.814599 -1.2806864 7.3883243 2.9534922 3.977913 -2.9008238 13.385618 2.4872494 -2.3542519 -11.581464 4.3090773 -4.3471875 0.8626922 8.558394	2,5-epoxy-2beta-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-4(15),10(14),11(13)-germacratrien-12,6alpha-olide is a guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an enoate ester, a guaiane sesquiterpenoid, a tertiary alcohol and an organic heterotricyclic compound. It derives from a tiglic acid.
1349907	-1.5615892 1.6136923 -0.22966167 0.7092968 1.2390169 -2.542452 -1.2930964 1.7729497 0.40974402 0.3032192 1.2748545 -2.2766368 0.78298587 3.4398239 0.44192192 -0.54547775 0.76147026 1.1221008 -2.6309452 2.9434783 -1.7123117 0.97951525 -2.4128363 -0.7319854 -0.6933124 -0.709856 -0.7522734 0.633977 -1.2076198 -2.0913389 -0.063746676 -0.6308831 0.5214406 0.95613384 1.0920137 0.75790286 2.1177578 0.2812603 0.09960141 -0.82596505 0.869947 0.9723175 -0.61963224 -0.35578132 -1.8313992 0.055578083 1.9612164 0.021170469 0.33515388 -0.48492178 2.0295675 -1.5423214 0.75833124 0.49059615 -0.9234349 -2.5311706 -0.51852137 -2.0714219 -2.4138317 -0.57559305 -0.55242825 -0.27404013 1.1022073 1.38316 -0.9022507 0.5658504 -2.2067523 0.7521347 -0.14114788 -0.43636882 -0.69408524 0.61819625 -1.4979132 -0.52473325 -0.74071604 0.1927489 -2.392265 0.47882992 1.5801456 2.2141602 1.4034328 -0.09435201 0.44749576 2.256189 -1.6580834 0.4142386 3.0262926 0.13714325 1.07191 -1.6847212 -1.351014 -0.6866433 0.9383132 0.08740117 -0.9239442 1.1588521 -0.4241621 -0.45997477 -0.643821 -0.5165169 -1.4286208 0.03561655 -1.5755256 0.64250267 1.2388757 -0.3124522 3.0190449 -1.4744327 -1.4631716 3.3767028 0.64708793 -2.173382 -1.5682648 -1.7420176 2.3398051 -0.78577197 1.6221931 0.68399805 1.2106515 1.5884203 1.0504026 -0.8810721 -1.7288073 0.5559608 2.1541338 -1.7250218 3.3367872 0.9695998 1.6538312 3.008009 1.841081 -0.23236297 -3.1773853 1.7444044 3.5687516 0.08240524 0.9988159 -1.0939783 1.6126024 3.8047724 -0.002526015 0.5174927 1.9713346 0.93654484 3.2618399 0.3827754 -0.77687615 2.3973289 -1.8529881 1.202295 2.3124595 0.07947549 -4.957591 -0.49323168 -0.3064822 -1.2418059 1.2756327 0.58359903 2.2251325 -2.6316867 -0.4572883 -0.2019156 -4.2140546 -0.2587331 1.2001636 -3.158296 3.7434704 1.6577348 -1.2991325 -0.5076588 -0.1188733 -0.9954511 2.716397 -0.46571222 1.4346147 -0.90947187 0.733525 0.7269983 -0.13868445 1.2615428 1.9069351 -0.76229 0.29374415 -1.0732256 2.7982924 -2.9270608 -1.919838 1.0896984 -0.96569055 -1.1010187 5.15378 -0.78250015 -0.80483615 -0.60773575 -0.7777519 0.6223193 0.6090298 -0.88757753 -0.54898083 0.040487535 2.6118836 -2.5573838 1.2618105 -0.028063519 0.6026262 1.8406438 1.8850533 -1.5716823 2.0622947 1.7121633 0.056610256 2.2608697 1.3504659 2.0485737 1.788317 1.491725 0.026442949 2.1877666 -1.447254 -1.3463242 1.0362861 -4.7470903 -1.2151685 -1.7186065 -2.5741963 0.016547315 0.08943551 -1.842642 0.9432303 -2.1763518 0.059876695 1.9114197 0.21288212 0.39714384 -0.6994964 -0.9709342 -0.50287247 0.14002864 -0.061870664 0.2886228 1.861064 -3.1173792 -2.163032 -0.6993779 -0.0946386 -0.84365594 1.307379 -0.01391539 -1.5083191 0.8321196 1.9748284 1.989759 2.0916853 -0.08476065 -1.2298388 1.1857505 0.38918304 -2.808822 -0.27963424 -0.99462295 -0.479948 -0.21240747 -3.131568 0.009069383 -2.495048 -0.18427274 0.122171104 1.0788873 0.97292674 1.4150054 1.4689045 -1.073571 0.633155 2.6103616 2.9936962 -1.3781734 2.5217829 1.0245869 -1.5021225 -1.3728328 -0.43203518 -1.734817 -3.0585778 1.4894058 1.0692708 -1.5519514 0.14482395 -0.62128925 0.45041966 -0.16247192 0.89418125 -0.43926445 2.691114 -2.096455 0.32114464 -1.4129999 -1.1734034 0.60363466 0.98118234 -0.04445684	Methimazole is a member of the class of imidazoles that it imidazole-2-thione in which a methyl group replaces the hydrogen which is attached to a nitrogen. It has a role as an antithyroid drug.
101623311	7.876837 13.319394 5.7777853 -17.801086 2.0735617 -11.622072 -10.263252 12.653491 -15.238668 10.98306 17.95837 -17.372272 7.112626 -7.570608 -3.4968712 -10.583404 1.6517634 16.987766 -23.435284 -1.9483528 -9.460158 -5.36303 3.1494033 -30.098324 -7.437273 16.516092 1.4569359 23.832134 -15.381755 -14.458842 2.3047028 -13.478242 -5.205921 13.335885 20.845514 14.558039 -10.352711 32.663914 -3.6879234 17.45785 -3.5220387 -22.022089 -2.767638 -8.04265 -24.72571 1.0275114 -5.8756924 9.129474 -3.7003255 15.078456 19.285229 11.0838585 15.6769285 14.3414345 10.8086605 -18.358727 2.3422437 -3.3146977 0.7525751 -7.9717774 -4.243193 -26.505018 0.21132676 32.101818 13.923597 2.800227 0.18537636 -4.000595 13.051602 -8.188854 1.4189875 -4.3844504 -12.845004 13.716914 -5.7298865 2.87346 -5.3746247 17.484978 6.185529 5.049818 -16.030396 -2.3260686 2.0319974 19.92487 5.6496687 -0.2599692 6.3874807 7.8609614 30.823496 -18.671288 7.4278073 14.891273 16.992403 -3.506858 -0.10438122 -3.6695652 5.1878443 -0.9444606 14.363424 16.481731 12.869927 9.604655 -12.716359 -2.0638802 -24.272087 13.469292 4.1695156 0.6050243 9.211447 22.868711 -10.689414 11.689606 -23.57047 -5.6576896 0.38698173 1.8854483 -8.45311 11.8675165 16.156504 22.777662 30.932241 6.7050257 -9.275702 -1.7737745 13.509033 -41.451134 19.63946 29.74584 1.6005135 20.35631 29.063786 -18.765884 -10.121566 10.992201 19.37832 -6.854473 9.958786 7.6118436 32.59416 3.3550334 -16.073069 2.3925846 0.7666248 11.079973 26.430172 -39.96385 -11.735088 26.638618 -21.808088 2.2869062 5.258534 -0.3362258 -19.124323 6.776625 -11.9629 8.742286 12.469714 26.346447 39.211018 -4.4216094 -28.783546 7.860174 -12.512118 -18.445002 20.2357 2.5452085 13.460319 25.525745 -13.54931 19.179735 11.034111 21.5939 -4.5904665 5.4374137 -5.741981 -0.3707304 34.03385 11.784758 -29.52302 -28.788723 3.6031399 4.4872403 -11.92804 3.5650544 18.253708 11.277849 -6.640287 1.8263168 12.748121 21.618954 4.186258 33.361156 -4.378536 -2.19149 0.971748 3.9392905 7.1275816 17.530933 13.461318 6.0333104 -15.729991 -0.7929619 8.156642 7.5597925 5.2975245 -17.791185 2.738965 -0.9224854 1.5943943 1.6589286 -13.010861 -0.41310787 15.494581 -24.981188 2.8264487 -4.33523 -13.123672 -8.889007 23.54621 -8.558165 -9.166147 19.382359 -15.90404 12.939786 -46.802383 8.848506 -14.512909 0.6650532 -16.29527 16.927872 5.4032397 5.669511 -11.944401 -15.08794 4.0521326 3.1876576 30.914553 -1.8839189 -13.901883 -2.111261 -3.6490598 -5.8644843 8.436523 -6.46495 5.430298 9.152496 4.723997 -4.235627 -10.178838 23.514929 17.039145 -2.5342982 -3.9603798 2.7183745 6.2475977 -9.229216 18.489405 -17.487274 -17.707954 -11.609861 6.962244 -14.876609 -3.1638386 -11.909133 14.351877 0.57471025 2.8714213 -14.969906 19.72207 -8.666126 -13.789774 -9.7643 4.093064 7.403433 0.78564763 31.401627 -9.819471 -9.159687 19.926826 -11.040716 -14.895325 1.9251186 -9.06561 -4.269128 21.601337 14.817901 5.367614 -8.455893 16.753078 16.15513 20.48382 7.0156436 16.047434 -1.005734 11.74949 -14.885962 13.846584 -0.6491591 8.091241 12.113272	1-palmitoyl-2-linoleoyl-3-oleoyl-sn-glycerol is a triacylglycerol 52:3 in which the acyl groups at positions 1, 2 and 3 are specified as palmitoyl, linoleoyl and oleoyl respectively. It has a role as a Caenorhabditis elegans metabolite and a mouse metabolite. It is a triacyl-sn-glycerol, a triacylglycerol 52:3 and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.
11725572	4.39603 10.555644 -0.008042961 -7.3544874 -3.4851203 -8.12686 -6.0618362 4.0663643 -8.543598 6.0485396 8.940958 -8.379865 3.5149045 4.332176 2.166369 -4.4253793 4.808205 3.3878045 -15.207838 5.2311163 -4.701731 -6.6201487 -2.3499207 -9.938587 -7.397844 4.8117957 6.634264 12.260911 -6.2168674 -7.2093887 -0.4647317 -3.7043295 -4.0177193 6.3270836 13.622758 8.584038 -0.2879182 5.588487 -2.0048914 4.6576605 1.0063885 -5.1620812 -0.7901988 0.035688147 -8.660084 3.727827 -0.940349 1.9805616 -2.7918835 3.2901983 7.168074 5.639633 4.660253 5.10795 1.0016464 -3.560812 -1.3336897 2.3334398 2.5336733 -5.9904265 0.6188001 -9.406066 1.1723299 9.749973 1.3567021 0.6521798 4.4478326 0.08792812 3.6227453 -7.4811935 6.586895 1.7290752 -7.1342645 1.4029878 -2.9731996 2.1716878 -6.347526 7.4683895 3.701496 5.406879 -5.686151 0.6352566 2.2601945 9.494302 1.8640914 -4.4762235 -2.143322 -0.5006326 11.424517 -4.673614 2.3985388 1.0071167 6.3681016 -1.5302207 -0.87117237 3.5441046 -2.1653283 0.120819345 -2.3776865 2.9941728 5.4054995 -0.09776342 -6.903157 -4.6211414 -3.4769506 4.9106503 -5.296325 4.2417054 2.8039167 5.0641847 -5.9368515 -2.1797075 -10.987058 -4.63708 -1.0099953 -0.92891073 -7.5167427 7.786621 4.928381 10.561508 10.282654 1.240794 1.375205 2.8768868 6.086294 -14.474105 9.147824 12.016183 -6.6972995 5.335892 10.017723 -3.418343 -4.746079 1.4222368 7.8206325 -7.45919 0.35109955 0.6071099 13.58487 1.5268917 -2.615442 0.801681 2.8187413 6.7852483 8.692649 -15.18623 -3.9643345 6.507528 -6.4440303 -1.5449972 -1.8523793 -3.6883113 -10.990222 5.215843 1.1526163 -1.6853812 0.26330155 9.590327 12.171928 -1.8161147 -9.740635 7.550764 1.2889897 -5.8979473 7.2500362 0.34697995 5.3098807 8.110966 -1.763506 4.20776 -2.4522805 10.90576 -1.2008783 1.7118574 -4.0983973 2.5941215 12.7124195 5.0905623 -6.6087327 -7.761595 2.845809 0.57526547 -9.916596 -0.3025676 6.341104 4.693106 -5.5053015 -1.8301 4.3410406 7.4547496 4.393744 11.692904 1.2353069 -5.0962925 4.6136694 5.9051347 7.25212 2.7909925 5.98705 1.2336316 1.6896424 2.932739 1.3099241 -0.27898332 3.1854725 -4.416558 1.4118865 -5.8910804 6.1189604 -2.3760803 1.2648661 2.979715 5.375514 -6.740525 3.5626378 -3.0019825 -0.32238042 -5.0286536 6.5662107 -3.9168544 -2.324439 7.3449435 -3.4507895 4.5921316 -14.035075 3.3282487 -7.7495146 2.2660332 -3.684137 7.4846516 3.6432762 2.7917392 0.50725704 -3.9347508 4.780748 -4.756396 5.0300965 -3.8907394 -6.714498 -9.352737 -4.876948 -1.4120846 1.8555982 -5.3626914 3.4538438 5.4584384 -5.421689 -1.3430293 -5.2153463 7.370996 8.050787 2.4370286 0.4223174 4.334168 1.3552996 -6.2577653 10.008321 -1.1952337 -7.5597835 -2.9560537 4.964061 -6.0142727 -3.355928 -3.3323848 2.0391536 5.245371 10.434467 -2.3887563 7.479798 -3.3139222 -2.7996013 -2.441982 -1.3012483 1.2195798 3.0209336 10.961482 -0.44047925 2.4839385 5.0966563 -4.5649247 -8.6384735 6.386431 -2.7839687 3.7896004 8.274371 4.277601 -1.4730572 -0.43065107 8.497058 6.543788 5.9797173 1.839829 5.3135986 -3.5895011 -0.5753461 -3.4927378 0.28758997 2.523987 3.9706306 2.1631527	19-hydroxyleukotriene B4 is a leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 19. It has a role as a mouse metabolite and a rat metabolite. It is a leukotriene, a long-chain fatty acid, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 19-hydroxyleukotriene B4(1-).
8361	-1.0393368 4.9631953 -0.9345296 -3.1797245 0.75285935 -6.4532633 -5.389371 2.8532667 -3.3437872 1.3972139 4.1482525 -2.818561 1.239255 4.158737 3.8627288 -1.5882137 1.8484988 0.7253685 -6.9066315 3.3589003 -3.1203737 -1.1532757 0.7326468 -5.019389 0.6799277 -2.4355602 -0.9966201 4.8501554 -1.3792677 -3.7990236 -1.7755475 -1.3992668 1.8616428 1.7131324 -0.8300008 3.4517617 2.7240562 2.0664241 0.06504868 0.37207457 -3.4087322 3.097941 2.1834798 -3.6812184 -2.1662698 -2.4445214 5.4923964 -2.216973 -0.84394866 2.5426576 6.648228 0.523406 1.8682534 1.9433167 -2.1127741 -1.063838 -3.2084503 -4.4236283 -4.1941833 0.7333626 -0.5782193 0.2165721 -0.8630582 1.3616337 -0.8257631 2.4688122 -1.179687 -0.7017204 -1.0965185 3.115635 0.09333119 3.1887262 -2.0448604 1.9617987 -1.6804696 -1.6295406 -4.510393 4.7045317 3.7650297 5.768506 1.8808334 -3.0380144 1.110849 -0.21403688 -2.3975685 -2.3710632 0.8531865 -2.574098 5.9672103 -0.6198043 -0.6932393 -5.842263 0.030643031 2.2926292 1.1389643 0.5235375 0.19491293 -0.48485133 -5.789312 -0.965004 -2.3510334 -2.6062324 -3.847348 -2.5453992 2.7605476 1.0941255 -0.34177977 -5.557429 1.747123 -0.12879667 -0.8669802 -4.787412 -3.736532 -0.8564881 4.610431 -2.5748658 3.2819245 1.2892269 0.13589293 3.2781408 0.3874498 -0.9591405 -3.9541056 -1.6452303 6.7010612 -5.5984197 2.8683825 3.9527478 0.75029457 -0.19181573 4.0240498 0.30908355 -6.009073 1.3914971 4.1395564 4.0030584 -3.306411 -5.1464577 -0.26113653 3.8888655 -1.6751637 -0.019680128 -1.3283539 2.569869 8.912644 -5.448113 -0.45386404 0.26500952 -4.062045 1.9639634 8.194894 -4.641683 -9.512992 1.8865374 -1.0464859 1.0640416 2.4997158 -1.262564 0.9311626 -6.5550337 -1.6766118 -0.7797668 -2.6190536 -1.7091663 3.8587763 -2.0022385 9.289147 3.815015 -3.5507975 -3.360461 -0.17195544 -0.8532737 5.091191 0.06410621 3.529802 -3.3184984 3.6195266 0.013793513 -5.7531037 -0.57914925 6.708251 -0.45253557 -5.793746 -0.76063585 2.5701287 0.47733384 -6.6039543 2.284282 -2.7047153 0.58255523 5.0966787 -1.8621578 0.13408214 -2.4034956 -5.3824587 -2.2402232 3.9520097 0.35462427 -1.2924899 -0.47231913 -0.485962 -7.918112 1.4679224 2.8180625 0.3630173 -0.09714222 1.191216 -0.8190087 5.3651147 3.2232769 -1.2131495 5.3165965 0.8724841 0.89224285 4.243425 0.68887347 -3.526381 1.9028366 0.760437 -3.0878916 2.3588548 -5.8226805 -5.0354385 -2.3910902 -6.2414603 0.3462785 5.2456894 -0.8552364 0.9480707 -2.6631033 2.807435 7.5465198 1.3880609 -1.0912356 -2.7134783 0.35121304 -2.5657618 -0.22213808 0.32950187 -0.99832 -0.21546072 -2.7992392 -2.2102318 0.5924854 -1.1286439 -3.0070107 2.2940123 -0.27590692 -3.603147 2.9426403 1.0704895 5.1985683 2.7397676 -2.1370974 -3.635807 0.20578253 2.1264157 -3.8923955 0.95651984 -4.1542444 -1.1922884 -1.9664716 -4.9373193 1.3199369 -5.2052712 -1.8903613 -2.6814752 1.2807028 0.79396045 3.7964664 2.6324134 -2.1854105 1.7514875 7.6209517 7.357715 -4.0852036 2.5844007 3.5553713 -0.08113024 -0.8743705 -5.920814 -6.9755454 -4.604011 4.892017 2.5636911 -2.0724373 5.248251 -1.7714324 3.4691348 -0.422573 2.030726 1.8973131 4.6214385 -1.6327205 1.9851067 -2.770949 1.7442437 -0.42617357 0.80518496 3.9056313	Phenyl salicylate is a benzoate ester that is the phenyl ester of salicylic acid. Also known as salol, it can be formed by heating salicylic acid with phenol and is used in the manufacture of some polymers, lacquers, adhesives, waxes and polishes. It has a role as an ultraviolet filter. It is a benzoate ester, a member of phenols and a member of salicylates. It derives from a salicylic acid.
24785538	1.593026 10.942591 -5.566587 -6.5012503 1.646225 -3.3793848 -12.969302 5.488101 -4.367788 4.900106 10.065763 -8.853097 0.81864333 13.089271 3.1070235 -3.4592535 7.565975 0.8593051 -11.967604 7.608718 -9.568873 -0.881772 -7.004458 -6.756627 -5.5861177 -0.49354896 0.9921449 10.879697 -2.811803 -7.1271443 1.1289049 2.923215 3.485938 8.794611 3.9013963 2.971739 6.694222 3.5163207 1.6231663 -3.928822 -4.939665 3.8965592 5.57151 -3.4880922 -5.171053 -3.440652 10.33208 -6.7603455 -2.297178 3.1311674 8.817359 -0.6878051 4.7110415 4.3479695 -1.5483018 2.3171346 -1.3605849 -2.0996752 -8.041269 -2.045028 4.041002 -1.5091915 0.85224444 6.1804433 -4.79163 0.95876014 -0.8005377 1.0613672 -0.18781129 2.8925195 -2.3948421 3.7455673 -5.6312475 -2.6036916 -3.1531146 1.3816688 -3.5988498 9.740637 10.390631 9.9024725 -0.9782394 -5.762612 2.4701924 6.3764434 -0.8687733 -3.8124278 2.7479231 -2.698224 14.180008 -7.696049 -5.2270546 -9.881497 -1.9846784 1.9126505 -0.27521107 5.828665 -0.6933987 -2.107288 -8.571521 2.527119 -1.4706571 -8.294033 -8.489078 -2.4898796 6.4852996 1.3917987 -0.6152674 -5.698261 -3.7210176 9.856146 -5.597444 -2.6113234 -2.439257 -4.343198 9.702462 -8.767059 3.8692544 2.935484 5.2832184 10.745159 3.0084538 -4.0815816 -10.059543 -1.3503923 12.579512 -8.111927 15.376766 6.1272244 1.1468905 6.623178 6.984137 0.945848 -15.982363 6.1424165 14.63166 3.436668 -0.13913389 -5.601694 7.14383 11.095529 -1.6665763 -1.9285442 2.4912832 8.254411 8.25752 -8.359427 -8.60107 9.356968 -11.055676 2.5068681 7.9746537 -2.7094774 -13.005897 2.6194685 -1.1309713 -5.368448 6.202659 3.4665418 3.618658 -11.28914 -2.446121 -2.9647453 -13.390318 -2.5518622 0.23680134 -11.042843 16.322683 3.9009542 -2.7384052 -3.6720638 -3.9577162 -7.8957105 11.253367 -4.148512 5.760604 -5.288986 0.4216772 0.5521426 -3.6540413 4.2833796 8.497665 -0.30890122 -2.1318774 -0.18718377 10.176394 -1.0161513 -7.0658355 4.5280933 -2.4663982 0.4548288 17.213617 -2.3865745 -0.45423257 -7.5973577 -3.824264 -3.045586 0.67875123 -4.011684 1.5505434 -0.4159516 8.644341 -8.011343 3.0662103 5.382582 -0.11137647 8.436021 1.8578306 -2.7950456 9.3985615 7.8499403 0.1940963 10.38284 4.3910127 7.316367 10.970533 5.4574275 -1.1315503 3.0961676 -5.779709 1.8231125 8.724232 -18.161745 -10.949023 -6.488809 -8.374164 -1.4220401 7.8263636 -8.950471 3.037706 -1.971813 -4.8096895 8.57128 4.039887 -5.5761576 -0.6411875 4.971695 -1.7326362 4.431462 5.152518 -2.6823845 2.395897 -10.643787 -9.585474 0.8096236 -4.1904125 -2.4650314 7.364753 3.9379027 -6.936736 0.0575587 6.7032413 7.183375 11.961801 -0.21307439 -8.826042 4.6074767 6.2835355 -8.571519 1.8160095 -9.9575205 -5.3999453 -1.2021703 -10.013842 7.316873 -12.294527 -2.2096395 -4.093827 1.4710565 4.0173645 5.2255993 2.148223 0.22259471 2.2654781 10.785458 17.239004 -11.25432 2.6125963 3.283039 -2.8809738 -2.4547424 -10.635149 -9.168135 -5.0103297 8.468427 4.6669407 -6.5691304 -1.3547013 -3.7389104 5.0009394 -3.388832 4.533726 -1.7071989 12.281987 -3.94405 1.5869248 -10.10272 1.8111074 2.7953856 -0.92593706 4.7874656	BMS-754807 is a pyrrolotriazine that is pyrrolo[2,1-f][1,2,4]triazine which is substituted at position 2 by the pyrrolidine nitrogen of (2S)-N-(6-fluoropyridin-3-yl)-2-methylprolinamide, and at position 4 by a (5-cyclopropyl-1H-pyrazol-3-yl)amino group. It is a potent, reversible inhibitor of the insulin-like growth factor 1 receptor/insulin receptor family kinases. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrrolotriazine, a member of pyrazoles, a member of pyridines and a member of pyrrolidines.
5281693	-5.2088704 11.158068 2.5307689 -2.547989 1.6547163 -30.795687 -2.9693658 1.6397266 14.495658 3.7407618 5.0596356 -13.702948 -13.220304 22.397873 12.910677 -1.3146518 11.940886 -9.894146 -40.489536 17.34051 -11.211412 -23.981537 -11.499296 -10.871154 -9.570159 2.8648672 -0.56525415 13.08212 0.37915522 -9.115393 2.0222893 -0.5984634 8.000373 12.34594 21.850962 3.4424314 -4.3876395 12.85493 3.0563676 -2.3730528 -14.21091 5.7579207 -3.7487023 -6.217707 0.13150975 -2.718386 6.7894135 1.9042286 2.5682635 30.109665 13.249887 -2.8520954 12.761145 2.5859032 16.284746 3.7006986 -10.428294 5.663266 -6.7524395 -1.0925502 0.94311297 -9.563213 -2.218577 6.426774 -7.054189 -0.16318013 4.2509627 7.2042823 -3.2362041 -5.6127443 3.5133438 3.3978808 -12.049013 7.56457 -1.2920885 -11.408625 -25.09024 23.993425 6.1832485 10.525064 -9.742287 -12.691381 -4.1867404 2.8313196 6.1330423 -2.9999564 9.2655 -0.9098428 16.53998 -9.687903 -3.8584247 -9.021827 -1.4201887 2.0456169 0.77114356 -4.7296753 10.886865 4.0459995 -3.036252 -3.763845 9.170506 -9.396273 -20.895098 -1.626317 18.048681 7.9265437 -0.27236265 -3.4947634 3.8252513 3.259478 -13.020883 5.4054947 2.3329923 -3.1789389 24.03175 -15.542222 -2.8279355 3.9059684 15.424387 14.453803 14.719192 3.7010784 -17.47831 -7.7322083 13.528796 -29.104841 22.411541 13.431155 -20.979952 10.197225 1.635038 5.258689 -20.263186 17.189259 34.866966 11.51501 4.5364246 -8.777244 17.552845 23.22493 -11.540412 -2.168803 1.5340292 8.74457 34.133102 -11.659157 -10.091648 17.312346 -19.707556 2.4399946 20.051355 0.2083788 -23.768995 6.599606 -6.4215026 9.098157 24.884144 9.71922 20.449192 -15.081786 -21.00241 3.4423747 -9.77351 -4.3062253 16.005625 -4.569198 41.816303 13.268145 -11.944858 -4.5747595 10.4163065 15.256704 14.013929 -4.857221 -1.2219962 0.5862303 15.727224 11.675719 -7.181925 2.8367953 -8.840471 0.20654519 -20.626633 -3.8313506 4.448385 -7.147958 -2.6905916 -5.380717 1.0676389 -1.3618875 13.640068 4.31918 3.6415625 8.079356 -4.873764 5.4385757 4.772394 -0.28056973 -0.2875281 -0.88732314 2.5342155 -9.85989 8.238512 17.16286 4.8099437 -0.7707388 -6.3913927 -1.1965313 3.8309636 9.870805 -0.0056290478 2.741095 -9.065426 -3.6991608 -1.895501 11.257076 -2.0905766 5.7321877 2.368411 -11.867211 -0.9280742 -11.657961 -5.5190516 6.221258 -9.227147 -12.7400255 -2.3814392 -1.2123005 9.3028145 -2.2132342 4.371747 11.573692 7.0428066 -0.29356164 -8.964429 -1.0533259 10.768248 0.54904443 -14.977878 -9.392167 -4.390527 -9.708189 -7.679466 -1.0079381 12.20724 1.115173 6.2398734 -8.87444 -5.1154113 -2.6215057 4.364721 9.923315 -3.5274944 8.072666 4.077249 10.746103 3.568261 -22.113523 -5.4671574 -1.5848948 -11.0558605 -8.685164 -3.0198395 4.8550863 -6.2667966 -3.981736 6.941557 3.9017608 10.066975 4.6672387 5.381648 -3.2840397 -0.09847154 11.421489 26.332426 14.373226 3.238927 -2.472984 9.455719 5.131573 -7.825662 -12.746137 -3.1933386 7.4005337 14.252004 -13.840769 -3.7978618 -6.688811 21.206076 6.6708655 2.7959 -5.660235 27.199923 -4.3622127 6.4657106 -19.347088 0.06307644 -7.166493 9.361064 7.896347	Robinin is a glycosyloxyflavone that is kaempherol substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl residue at position 3 and a 6-deoxy-alpha-L-mannopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone and a dihydroxyflavone. It derives from a kaempferol.
72193641	0.3621113 5.6382627 0.8573669 -3.555965 -4.5027156 -11.929304 -3.5450559 -1.5082467 2.5949068 4.389699 10.303937 -7.7269187 0.24413863 9.970787 5.9417295 1.5509433 8.353065 -1.8520156 -15.646546 10.194652 -1.6967092 -10.334634 -2.0300257 -5.558863 -5.0741086 -0.13283433 3.1486769 11.791681 -1.272866 -4.0895376 2.2808704 -3.130344 2.4211087 7.1603713 8.176097 3.357615 -0.29332703 6.356787 1.1461145 0.1917517 -5.148382 6.4142013 1.4822974 -5.477564 2.2718744 -2.694643 3.3237805 -2.8042307 -1.0795195 6.9838276 8.068364 -3.5901241 2.1966774 2.642789 3.370679 4.1177692 -5.0219336 4.9279127 -2.3840294 -1.9610604 0.66490036 -3.3159423 -3.1804254 9.776749 -3.7447646 -2.7888997 3.28527 1.6258063 1.7689345 -2.09967 2.6186774 0.43380752 -6.53801 2.0716727 -1.11001 -3.4768052 -11.2488165 12.273084 6.7448936 9.055948 -4.6154118 -6.9792633 -2.203188 3.41163 3.3427246 -4.566725 -3.7795713 -3.7104104 10.322201 -3.040245 -0.79006666 -3.1789923 0.6752234 2.5821617 0.97983104 1.9392483 5.2978935 -1.1004477 -4.8665357 -3.0761454 4.6609044 -6.9881535 -9.225225 -3.091084 3.848241 4.3502502 -2.6035144 -7.765792 1.192399 3.8504674 -4.6198416 0.22356598 -1.7717223 -1.6108651 10.497905 -4.0593657 -0.47895932 4.1556935 4.1475363 5.456781 5.113016 -0.11620136 -4.257322 -2.796191 7.5854573 -11.675392 8.177966 6.9049687 -8.524488 4.8322854 0.6279347 1.8114661 -13.884933 4.5915666 13.618051 4.687036 1.6057265 -3.1689346 10.024803 10.158713 -3.6086736 0.1526213 -2.3961723 2.2364054 11.048383 -11.398772 -6.5422077 5.274267 -3.9192 2.557516 3.8813605 1.38655 -12.361505 3.2000995 1.04244 6.0343885 9.083249 3.9472613 7.6297283 -6.9342427 -11.214243 0.303108 -2.4772074 -0.5733538 4.94714 -4.1756086 15.280844 8.6581955 -8.269281 -3.6165593 3.2668138 6.899171 5.8901258 -0.45879278 0.43599722 0.8624376 8.209563 7.2055683 -4.5988083 1.3852911 0.19768748 -2.2676177 -10.949087 -1.1474469 3.737927 -2.8675807 -5.6061964 -0.15023291 0.53009737 0.5732022 5.171293 2.5625489 4.813865 -0.9101993 -0.19805813 4.533136 8.013538 -2.3264496 2.6048615 1.2176651 1.9277722 -0.58192307 4.6325426 6.388364 2.3749053 -0.68309253 1.4426324 -1.2730448 5.4923377 5.434562 0.5304557 2.3130825 -1.9004438 -3.813635 4.501476 1.2803746 -1.135683 0.09618384 2.5259416 -0.85137856 2.8522882 -1.8662137 -6.671187 4.6129713 -6.211642 -3.1214504 0.047528647 3.2050748 1.399752 0.06756734 5.2946525 8.054738 0.13935372 -2.1612296 -2.5842133 1.1018125 0.33925936 -0.6173829 -6.073218 -6.436287 -1.2338394 -2.0386124 -2.4113877 0.6170598 2.3059227 -1.2422347 -1.354461 -0.48596603 -3.391152 -0.6528679 2.4583404 3.6595385 0.51034695 2.4114316 -0.65735054 1.321224 1.4478678 -6.436513 0.85647637 -1.5007925 -4.5204115 -6.947943 -4.057929 0.6830733 -4.0971327 0.08603425 3.4057982 1.4302883 3.2884953 -0.017103508 1.9626338 -2.3958263 0.35727602 7.6402245 7.3328032 1.1842008 1.3331026 2.3207905 2.688327 -0.55711126 -8.900134 -3.0749216 -5.0572534 4.2813897 5.0168953 -6.001562 2.1622155 -2.2048905 5.8375363 1.5301039 3.045579 -4.2316356 11.460504 -1.1390669 0.28649294 -9.40951 0.15757799 -3.5776353 5.9443383 7.0356445	5-O-sinapoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 5-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a trans-sinapic acid.
126843501	-0.10878579 5.7602577 -0.41178876 1.0406578 -0.11408392 -7.6695843 1.294666 2.6421232 4.509347 2.4942605 1.4562699 -3.2451067 -1.8589091 4.207366 0.8529756 -0.9922273 2.8533707 -0.7502136 -10.207852 5.055604 -3.096721 -6.6064706 -5.202819 -1.5964941 -5.0055666 1.1016616 0.6347316 3.9880078 -0.25249073 -2.4149246 0.3849148 -0.56318766 2.4684522 3.747983 6.4394555 1.3339572 0.056457736 3.2913513 -0.47385105 -0.8355922 -4.2809 3.0101998 -1.0058235 -1.5776485 -3.3536415 -0.59633017 2.0009758 0.46462008 -0.53043497 4.386894 4.593065 -0.86675215 3.793258 2.0240953 5.143436 -0.62034357 -2.125406 0.99978 -2.5583055 -1.8968459 2.022798 -3.143114 1.1314205 4.5207267 -1.8232566 0.5159826 2.0595806 2.5871594 1.8058474 -1.3413328 -0.14210168 2.0110064 -4.512114 2.4924023 1.7554669 -0.9865378 -5.6536374 5.58408 0.18722132 1.5532593 -0.977532 -2.9181147 -0.39621553 -0.048702598 -0.28899 -0.8896719 4.8134956 0.5344417 4.587987 -2.4985561 -0.9807414 -0.4271779 1.0582161 0.40446943 -2.069367 -0.31860107 5.6898217 0.52748185 1.3879155 -1.5516667 3.618598 0.76665163 -6.4056454 -0.83101904 1.9630457 -0.17557743 1.0533657 0.16672593 1.8413839 2.6988795 -3.7280724 0.005266309 0.07449907 -0.99993396 5.759 -2.400306 -1.4504086 -0.42624617 3.8413386 2.9426787 4.1276336 0.21272516 -8.111451 -1.3516647 2.5374446 -6.0718017 7.022152 3.9932227 -3.1272876 4.658265 2.0622604 2.4515662 -4.9480505 5.013416 9.935001 1.3842396 5.2634873 -0.18217716 5.830246 5.5589623 -0.64933044 0.12380391 -0.31776094 2.5136955 8.323059 -3.6394255 -2.4073944 6.864915 -5.426382 0.88972074 5.4991846 0.55298805 -7.899046 0.9142846 -0.84091365 2.448466 8.006023 4.0678144 6.1784534 -2.940927 -5.3893023 0.97904587 -5.4819827 -0.5876304 1.9681932 -2.2780852 11.214868 2.4755702 -5.0967226 -2.2038083 3.1125708 4.817487 5.1113815 -1.5944347 -1.9697078 -1.0465301 5.6843843 3.6214056 1.6256343 1.9501618 -3.1340666 -0.024185508 -4.2454085 -0.8164832 1.9511997 -0.87785923 2.7755296 -2.236677 1.2754165 -1.6746659 2.1090136 3.1559763 2.2217371 0.93721247 -0.3271724 3.5664356 2.2131424 -0.56429017 -1.9588281 0.5481338 -2.9094677 -2.9254801 3.4000623 5.2001967 2.3661146 1.6419101 -0.5415376 -0.6367677 1.8439322 4.2065434 2.3341 -0.23014855 -1.6140447 -1.5214664 -1.644437 2.5541022 -1.2433593 1.7934436 3.8365965 -1.8698115 -2.1709766 -3.205054 -1.4008913 3.8901005 -1.495765 -4.6445312 -3.1548183 0.6277609 0.6259296 -0.7223582 1.0535296 2.0011156 1.0648847 1.7475227 -2.2785203 -0.9400034 4.2919593 -1.1625856 -3.0417554 -2.388507 -1.9134309 -1.9616921 -2.0907288 -0.44188875 4.404513 -0.38811636 -0.8132929 -2.1786392 -0.19548431 -1.899744 2.772982 1.9613277 -1.7508658 2.23248 0.77557075 3.3858545 0.3440288 -6.151702 -2.4458141 1.3403177 -2.7282357 -2.2230635 -0.0048324764 -0.10851065 0.64862704 -1.7909858 3.2160137 -0.24443394 1.5109338 -0.51129115 1.21122 0.853192 1.7063091 -2.2808373 5.7065516 5.273818 -0.41660511 -4.152126 1.5901766 1.7872272 -0.15381852 -2.742765 -1.8735163 1.4124224 3.2826853 -5.108032 -1.2424152 -1.8138766 4.2771697 0.4900955 0.7773787 -4.263235 5.6355343 -0.9926878 1.0003035 -4.883595 -0.8873726 -0.6367036 2.41652 3.7137685	L-arabino-1,4-lactone-5-phosphate is a aldonolactone phosphate that is L-arabino-1,4-lactone carrying a single phospho substituent at position 5. It is a gamma-lactone and an aldonolactone phosphate. It derives from a L-arabinono-1,4-lactone. It is a conjugate acid of a L-arabino-1,4-lactone-5-phosphate(2-).
42607498	5.299123 12.922475 2.248435 -6.0885754 -0.83221203 -8.741425 -5.870457 4.2617674 -7.9945874 8.534743 14.562307 -7.110456 4.0390244 1.345547 1.215748 -3.6886642 5.525406 7.241605 -15.757403 4.1456175 -3.4970324 -3.659306 -1.385524 -10.587007 -7.9183345 5.38127 1.5497947 12.851802 -6.545268 -7.4015026 0.06832383 -5.5228376 -4.528829 5.899194 15.536757 8.64126 -0.11645193 12.61351 -1.2853489 4.807111 -0.0052983463 -8.14783 -3.8225212 -4.549947 -11.503658 3.3803694 0.6566617 2.7976704 -3.187216 5.5250196 11.525106 6.2835245 8.8607855 7.168228 5.7987604 -7.3305035 -0.89953077 0.962302 -1.7440915 -6.5987854 0.7282878 -12.781062 2.0557387 16.755877 3.515846 1.7752118 2.7059395 -2.123779 7.5972385 -7.3427305 3.6248453 -0.21637732 -7.9571934 4.273296 -1.5725324 4.387097 -5.9835978 10.883002 4.9911532 4.21348 -5.1923 -0.16161269 2.545627 10.760882 1.4596022 -1.4098521 2.896999 2.5226324 15.09311 -10.138738 1.6052392 3.0809362 9.347011 -3.4203024 -2.8890848 -0.25003603 3.2597249 -0.5447579 5.2020674 4.8806753 7.277623 3.4898877 -7.9570475 -2.673092 -9.781271 4.379883 -0.09782203 0.78954333 5.5367937 10.124123 -6.3390284 -0.034538295 -12.833672 -4.332114 0.99125665 2.4358184 -9.152899 7.2494063 8.2910595 9.803713 16.406553 1.5586506 -2.352978 0.6185496 10.087055 -21.10966 12.260504 16.825636 -4.822972 13.571181 12.358916 -6.905242 -6.981248 5.7075267 13.034206 -4.625103 5.326639 1.0708308 15.862979 5.814986 -4.366653 -0.26971602 1.424017 5.8506656 13.597519 -19.743933 -4.1646056 14.334389 -11.387865 0.78499806 2.394106 -0.7929088 -13.74768 2.458567 -3.6790464 4.2705994 4.625815 13.30713 19.158882 -4.9320126 -14.011245 5.7898855 -5.385271 -6.603941 11.152372 -0.1631637 7.9297214 10.775092 -6.8792224 6.9085116 3.7666216 10.70887 1.0363885 2.1733263 -1.8343322 1.6243811 17.106413 4.9382806 -7.554749 -7.452995 -0.3765828 2.5721445 -6.4633255 0.38018638 9.826038 3.6231284 -1.9143351 -1.453766 5.355796 7.1380644 2.3679864 14.871676 1.6893606 -2.4470024 2.6350224 6.1288195 7.6927176 5.3058214 3.7174647 2.5954769 -4.1103125 0.51771027 5.143902 2.2513566 5.3095922 -4.696722 0.3525661 -3.6793175 3.5701187 0.93682224 -3.674304 1.9923557 6.8743052 -10.410073 2.363789 -2.5141182 -0.5019855 -5.233911 11.458255 -4.9306684 -6.105195 9.777614 -6.6383286 6.3768177 -20.045355 3.3392406 -9.536301 0.03806797 -5.886902 5.619869 5.8398204 4.057642 -2.5130596 -6.4441457 2.514666 -0.44672322 14.108581 -3.7575374 -9.91546 -7.020921 -1.8302716 -0.8100726 3.069708 -3.9238613 3.8992467 4.697395 -3.3635983 -0.67518103 -2.938458 13.242607 9.815282 1.7053143 -0.9454128 1.5936235 4.2838154 -5.35043 9.893326 -7.4595423 -9.344115 -4.372992 4.8941336 -6.2184954 -3.0742023 -5.4379497 5.5741754 0.6363858 6.8421454 -5.736457 9.46584 -5.1755733 -4.8618746 -1.2228365 0.73337424 -0.34391585 2.1518512 17.61061 -2.7362754 -3.8103704 9.324661 -3.9493716 -5.320146 3.9423728 -5.931276 1.4444339 10.263425 5.994145 2.868094 -6.1750383 8.316064 7.254554 6.822403 0.1399098 8.311363 -2.844786 5.7132387 -3.8062336 1.2929202 1.9415534 2.9145548 4.5289593	1-arachidonoyl-sn-glycerol 3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-O-acyl group is specified as arachidonoyl. It has a role as a metabolite. It derives from an arachidonic acid. It is a conjugate base of a 1-arachidonoyl-sn-glycerol 3-phosphate(2-).
3220	-1.7965652 2.5406532 -3.27311 -3.3817837 -1.0091112 -5.571734 -3.2689981 2.400127 0.63125455 -0.06467303 6.4576206 -8.124807 1.8205348 10.80385 5.7121973 -0.3567407 5.200102 2.0182106 -9.901627 2.9923508 -1.8564204 -6.429994 2.260462 -4.654781 2.6125727 -0.75208974 -0.48237517 7.463248 -3.1062112 -3.5162575 -1.0288649 -0.12350653 3.0638237 4.5875983 0.08455243 4.4348555 -0.42953694 1.4238119 0.97654516 -2.7241588 -0.34101403 0.34601966 -0.044502854 -8.3512335 1.9516419 -1.893531 7.7622056 -3.7176397 2.7379158 6.4860744 5.3894906 -0.738259 2.198366 4.7181063 -2.3197997 2.7152343 -6.5096145 -4.206176 -1.715656 -1.0622764 -3.8074546 -1.0445639 -2.511039 0.5506983 -2.367679 -1.6899241 1.7424504 4.2024937 -3.625965 6.361531 5.088181 -0.3548327 -0.3950317 -1.1823242 -2.4880419 -5.3818707 -6.5025587 9.532405 9.982348 9.423206 1.3264465 -3.5937083 0.1336057 0.81162554 0.20928709 -0.295079 -0.21472478 -3.9107704 8.903445 -4.23285 -1.8564086 -4.794146 -1.7146486 0.17138095 1.3337147 2.6894565 2.5837457 1.4803321 -5.1445932 1.1731714 -0.8532594 -8.147126 -7.823009 -1.1243078 6.064293 -0.20113742 -1.2854358 -3.622297 1.3181952 -1.6908058 -4.083116 -3.0054166 -1.5721675 -0.7863943 6.3015065 -2.9837484 1.5914582 -2.858709 2.1498199 6.846805 4.714246 -0.5405866 -5.4436183 -2.6577256 7.800248 -5.218403 5.585416 3.8791049 -2.955485 1.8848047 3.0828147 0.51496094 -8.017302 -2.7038627 10.321205 5.9049883 -0.8722565 -2.363912 4.092112 9.198489 -4.8918595 -1.9628074 -4.5126295 3.16163 8.101237 -6.0754943 -3.5066247 -0.51815224 -6.443086 1.2989105 8.433692 -3.4343352 -15.309127 3.3174775 -1.9147689 1.433367 6.163928 1.0762246 -3.1217368 -7.502991 -1.0598083 1.2012366 -2.777982 -1.8696043 6.8797784 -3.8298845 8.944795 3.763855 -1.3115692 -5.210632 -1.2429292 0.5402865 5.363191 -2.616859 0.6688132 -2.2029634 3.506494 1.0172198 -1.8098412 5.1853237 4.0299788 -1.4895184 -7.6902323 -4.1953506 2.1190417 -2.6825562 -6.6151085 5.696326 -0.8840773 1.2906222 2.9712005 1.0792572 1.248198 0.11450138 -7.6339025 -2.290336 3.4759638 -3.5875733 -1.5979187 -1.4565352 1.8284605 -8.5460415 2.1833353 2.3902888 -1.8428414 1.1514422 -1.2999696 -4.051043 4.7688165 1.030628 0.31030357 9.087797 0.6109841 1.2447914 3.51151 -0.3708759 -0.12915152 4.640457 -0.27184176 -2.8609574 1.518693 -7.476245 -4.2128663 -1.0302589 -5.8370166 -2.1617692 6.6970954 -4.219418 1.922733 -6.986486 4.8251805 9.4734955 3.9091146 -3.7676048 -3.0359037 -0.06196229 -2.3193462 0.6826887 2.7686758 -3.5502105 -0.6298406 -6.478665 -6.3005314 0.43006015 0.9785898 -3.7961586 3.7315078 -0.5787159 -1.8407006 -0.17920631 2.351649 6.4917502 3.0350173 0.06945206 -2.4895794 -1.1797055 2.6098628 -4.207768 1.7631974 -5.9634113 1.0096365 -6.6086173 -6.5070705 4.0103636 -6.4135623 0.9896728 2.134597 1.0328742 0.07290277 4.0660152 2.6879 -2.0143194 -0.06149906 10.856014 8.090957 -2.2080908 4.556932 4.580574 2.4101634 -2.1729183 -9.5285845 -6.8425837 -4.590372 6.311814 6.886059 -5.954937 2.212532 0.14979996 7.6399913 1.9342294 -0.666036 0.9374714 6.140381 -1.8594632 1.5805707 -5.563811 4.4312587 -1.582358 1.7679323 5.2822433	Emodin is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent, a laxative and a plant metabolite. It derives from an emodin anthrone. It is a conjugate acid of an emodin(1-).
86289106	-0.80278534 3.753564 -1.2363487 -7.628319 -0.7459047 -8.195722 0.50080574 5.2583766 -3.2130368 1.3500549 1.8165283 -7.411795 0.3772219 -4.06301 -2.28398 -5.7051463 0.6745702 -0.9706787 -7.512307 4.873226 -5.990328 -6.579643 -3.1335864 -8.249375 -2.4174845 3.4549131 4.981234 3.2161102 -4.7373824 -8.274157 -1.7893946 -3.040869 2.4200675 8.038231 2.2353334 6.1528263 -0.57770073 7.2291265 0.9612639 10.345392 -4.234074 0.86828095 -1.0483301 -0.9950777 -10.661318 1.2200314 -0.6674514 2.6997926 -3.2803404 5.6025767 4.8535223 2.7858977 1.379579 6.294338 4.709148 -0.49439746 3.6689503 0.5913304 0.4128776 -3.0909643 0.27066058 -5.3639126 6.8239613 5.4235797 -5.5921564 3.4684894 4.4632435 1.9129777 1.3867128 1.1801822 3.1082692 5.8329024 -6.661627 1.1690061 -3.738366 -1.6908073 -4.4348426 -0.45301282 1.2450241 5.0520434 -7.1478896 -6.8423953 -2.500029 5.3974996 4.932332 -3.9691615 -1.3987772 5.883728 4.401348 -0.5267978 -1.4974798 1.9116976 0.37000704 5.387048 0.10858429 0.8175305 1.3768593 -2.8822145 -3.0351336 1.1591544 2.8055263 1.7881427 -5.079346 -5.099929 -2.0603685 -1.5636142 -3.9545882 -0.12340779 -0.6595634 5.4294605 -5.0367646 -2.2317855 -6.3807836 0.3183011 0.3355908 -2.2335835 2.7221308 5.0068884 1.0193983 6.367924 3.1791914 -0.19010894 -5.1948886 -1.7067212 2.227023 -5.781948 7.823418 8.438158 -2.475794 2.2636418 8.67864 0.6518018 -5.0109806 4.5921006 6.6606197 -1.7329198 -1.9063575 0.08277914 14.695395 -0.078168906 -1.4084619 -2.06127 2.1331642 6.9458494 8.814755 -11.444386 -3.4527225 5.46371 -5.8648353 1.4274089 2.990653 -1.5728812 -5.9614105 2.591457 -0.65925485 1.183644 8.879132 5.8080063 8.209747 -2.6275952 -11.549196 0.7536939 -3.1057625 -5.4495397 2.1514015 -7.4054265 11.227832 3.9635181 -5.514283 1.4164227 -1.0595659 4.063552 3.4520729 1.4161704 -0.42303443 -1.9863517 12.590966 8.498293 -8.44963 -9.9692745 6.2900853 -3.5020576 -6.433413 3.9385724 6.918847 4.5090275 -3.7941 0.2515896 3.4797945 5.559964 7.90334 6.9906816 2.2488918 -4.147903 -3.449778 2.015771 5.0535326 4.176738 2.3074894 -2.8113894 -7.5377865 -2.2907062 2.0851057 5.94332 -1.8120884 -3.2456386 4.79467 3.1810324 4.9504156 4.561837 1.8061401 2.5306349 0.77540326 -3.821607 5.362549 0.79733837 -8.166838 -2.1158566 6.186059 0.31260303 -0.8474241 6.0052814 -5.9631033 5.693349 -9.610535 1.1219654 -2.8038182 5.446522 -6.9234924 4.1513925 0.12881409 1.8505578 -8.013534 -4.473053 1.8906846 2.5915108 6.1413064 -0.2670139 -2.523439 -0.263152 3.361229 0.707213 -2.039391 -0.026437163 2.4555926 -5.7499533 -0.37918758 -1.1525983 -5.0533175 1.4761221 9.20182 2.302558 -2.7097487 3.2834456 -2.9759357 0.05601546 9.137817 -3.8812764 0.87308335 -2.3953955 1.8156309 -8.069458 -1.0472338 -0.36489743 0.8579258 1.4871622 4.4134974 1.6384835 5.668916 -5.114334 -3.6169195 1.740355 6.0271816 5.428811 5.9412203 0.16870277 -3.281558 -0.51970446 -3.4775724 -1.7013526 -6.7290397 1.5065742 2.2973337 0.022716895 5.985462 -1.370292 0.5491563 1.0185038 5.3469405 -1.9538429 11.192962 -3.0602238 6.15708 -2.6254764 -1.8793142 -8.000638 2.4008665 0.28234434 7.3263016 4.8336887	Glu-Glu-Gly is a tripeptide composed of two L-glutamic acid and one glycine residues joined in sequence. It has a role as a metabolite. It derives from a L-glutamic acid and a glycine.
70698313	-3.3157961 16.148441 9.507411 0.24192886 2.0425515 -40.959625 3.913209 -1.2209848 25.51896 7.5457745 -2.6953552 -11.248412 -20.264555 16.812626 10.677232 -5.422984 10.688386 -16.031235 -49.704464 23.01054 -11.030119 -28.50818 -21.693396 -9.981507 -19.910234 5.659365 3.5255427 11.325004 3.6638498 -10.601562 3.9116776 -2.2551138 6.762126 17.342903 35.71851 -1.3624531 -9.905243 19.783857 4.2731714 -0.5872102 -24.289957 6.261837 -4.4159865 2.9412303 -5.5322437 1.398289 -1.8071043 13.6033325 -1.8231683 41.932205 13.386148 -5.912119 19.2928 0.7932444 29.792173 1.2700346 -8.340419 18.019962 -7.5165076 -3.6683905 7.5984364 -15.421264 0.31003875 11.299689 -10.704896 -2.0748715 6.7339606 8.987296 -3.1280434 -16.93671 1.5269351 9.651689 -16.156256 10.050649 2.1509874 -12.713481 -31.615557 24.147055 -3.8411984 4.087528 -15.127476 -14.5092745 -9.498768 4.612096 9.29995 -2.400096 19.493715 5.5105033 14.235025 -8.030335 -1.2420381 -2.4678538 -1.1251761 3.795618 -1.6897231 -11.331205 16.775234 7.1895857 0.25025028 -7.1850605 18.068237 -0.9823758 -27.216536 -0.3976052 19.677885 9.671568 0.5152816 5.0511246 4.2031684 6.9883003 -13.35505 13.190895 10.875277 -5.550106 29.615023 -19.07859 -9.861184 8.559659 21.450882 15.443787 20.15182 6.3136816 -25.13286 -7.3315296 10.551682 -39.504147 29.793482 15.138739 -25.448715 15.36922 -1.2002007 6.995477 -21.169842 29.880396 43.75621 10.262174 12.561044 -6.416859 27.44332 26.711632 -17.443863 1.2178737 9.139365 7.01887 44.43832 -12.158982 -16.75448 30.983047 -25.196838 5.6438017 20.38919 8.08331 -18.55063 6.3884926 -1.5599077 14.281327 36.45002 19.602564 37.901466 -8.599595 -34.782974 2.918876 -15.731613 -0.9489865 11.767998 -4.702483 57.718544 13.549301 -18.657278 -0.58870304 15.831032 21.796452 16.104723 -6.6274176 -5.9824514 3.501357 23.434822 22.138578 -4.956564 -1.2572057 -22.649565 4.8853483 -20.03362 -0.71676743 2.6861145 -8.375518 8.925113 -18.155727 5.7773232 -3.461798 12.688578 10.842267 3.8526688 14.186991 1.4686123 16.325935 2.5202293 2.0083878 3.603798 4.0815344 3.317522 -2.0568893 11.226356 25.795113 11.846324 -2.2909734 -7.030295 0.89768356 -0.99419904 17.146591 4.8940306 -4.521852 -17.084425 -8.378115 -11.510684 16.095108 -3.8510296 1.55862 10.13889 -14.732864 -5.482905 -5.216627 0.8274114 18.999416 -7.0875807 -20.993702 -19.8008 4.038425 11.391072 7.186549 1.8139161 4.9321203 7.6063232 5.0656896 -6.1129875 1.6844004 24.26999 -0.9627351 -27.012953 -12.111928 -8.721992 -5.54678 -2.4035757 -2.5665255 18.083986 5.8695664 2.269446 -14.790998 -4.1887 -4.2502527 5.974471 6.5853567 -13.911394 11.326035 15.667743 18.457117 -0.9768062 -30.513117 -14.86503 7.967438 -16.124655 -12.119983 6.338678 -0.835129 4.1207557 -9.256436 15.355996 8.785991 17.670835 -2.357617 1.7800027 2.5768347 0.86062175 0.43109515 31.364033 30.491425 -1.4930422 -14.15818 14.2125635 12.321864 3.8426676 -8.124535 2.596244 -0.9439766 19.84002 -17.642202 -12.534084 -9.97378 24.303078 7.748678 6.41491 -10.403118 35.01283 -1.7309834 9.682764 -27.254642 -3.8893328 -8.279088 16.02457 7.6161337	Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp is a mannopentaose comprised of an linear chain of four alpha-D-mannose residues, linked sequentially (1->2), (1->2) and (1->6), to the reducing-end residue of which is also linked (1->3) a fifth alpha-D-mannose. It has a role as an epitope.
7098639	1.2146261 5.852227 3.1826265 -0.5259986 0.071889706 -11.227777 0.563401 1.7014183 5.9632053 2.8648434 1.513492 -3.5013535 -5.491408 4.5960298 1.9352317 -2.3073456 2.0658822 -3.1482687 -11.870134 5.897625 -4.913992 -7.978992 -6.81525 -2.4407568 -6.1249914 1.3762957 0.5186049 2.7213142 -0.09275228 -3.0373921 -0.19497819 -0.9058319 1.5776241 4.465218 9.481715 0.78274536 -1.0631514 4.8838634 0.31110042 -0.12882745 -7.1289287 1.3429153 -1.3580247 -0.6158737 -2.5478475 2.0799983 1.3205131 2.08461 -1.4351732 7.6187525 6.096118 -2.2047093 5.404125 0.6334298 7.853748 -0.6096371 -1.3756589 2.7173607 -3.5812995 -1.8371712 2.7507865 -4.119048 0.8388981 2.9838088 -1.2322359 0.50829256 1.8454555 1.775404 0.109908134 -4.5509167 0.64938796 3.3119485 -5.370527 1.9055194 0.23700355 -2.368555 -8.585235 5.1580224 -0.6828244 0.6632645 -2.9427948 -5.124454 -2.8084319 -0.30340827 1.2230158 -0.52012265 6.6890264 2.2927148 3.8591695 -1.3255564 -0.58208257 -0.42363197 0.18964498 -0.21285637 -1.902787 -1.1416898 6.5831294 1.490581 1.2478659 -1.3989772 5.383509 1.0632794 -6.7208695 -0.95598924 2.262651 0.8110302 -0.022755206 0.5618329 2.8621283 2.5561297 -5.2933664 1.2656746 2.3175986 -0.77777195 8.569142 -3.1191413 -2.0717926 0.14763212 5.6621046 3.2781699 6.745038 0.5905517 -9.444324 -0.91396284 2.3559341 -9.154576 7.7385573 5.0904264 -4.977065 4.77617 0.58296967 2.111974 -5.8278155 6.8375635 10.876691 2.4473138 5.8869576 -1.8676684 7.916316 6.3256173 -2.9288075 0.21281882 1.3118696 2.5722091 11.307839 -4.1321073 -3.1038563 9.187941 -6.262075 1.7255256 5.9301972 2.2247849 -6.623135 -0.49252832 0.19818261 3.7457206 8.956155 5.747981 8.926388 -2.2055674 -7.423466 2.2335937 -5.1199613 -1.2571683 2.924521 -2.8824692 13.355288 2.8357253 -6.274598 0.1134917 4.9111233 6.7417607 4.291304 -2.3366551 -1.4962347 -0.0478739 7.045467 5.4513383 2.136831 -0.45119774 -5.158757 1.5391853 -5.0750775 -0.99190456 0.29419822 -2.5152974 2.7097125 -3.898242 1.5762054 -0.55781484 3.2440708 4.7313404 1.4120244 2.8338752 -2.1023824 3.347351 1.7487241 0.22933206 -1.5322547 0.3064172 -1.7959812 -1.3670229 4.2074757 7.2979016 3.3526828 0.9129898 -1.2077323 1.2892195 2.3138282 6.0312023 0.9309813 -0.9646126 -4.374239 -1.2234639 -3.1988928 2.3816998 -0.5676987 1.5789093 4.458028 -2.3223119 -2.4462657 -2.5108552 -0.5697171 4.809129 -1.684331 -6.3515406 -3.5216756 0.18874332 1.6152067 0.49347126 -0.34509784 2.5291884 1.2503902 1.6447858 -1.0187098 -0.5742658 6.8378153 -1.7068342 -5.0931773 -2.759023 -0.9039528 -1.2328321 -1.1207441 -1.6669371 6.1392794 1.3566701 -0.17729707 -1.7815181 0.28483596 -1.1570928 2.0893195 1.1302817 -2.35466 2.0515645 3.6341496 4.600486 -0.34480911 -7.5571504 -2.9334273 1.3553317 -2.9972363 -1.9499911 2.2706795 -0.29685706 1.9379922 -2.3824055 2.9643679 1.0203799 4.030758 -1.0044239 0.37671822 2.1086736 2.1260655 -1.5890212 8.275598 7.44676 0.4957074 -5.656004 2.5024254 3.4975126 2.6603293 -3.2370443 -1.4413621 -0.93065023 4.7890344 -5.097111 -1.8576288 -3.3743665 4.646172 1.4282475 2.854506 -1.7319791 7.5474834 -1.489289 2.217852 -5.948146 -2.1707835 -0.028775781 4.440758 3.0325093	Alpha-D-galactose 1-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-galactose 1-phosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of an alpha-D-galactose 1-phosphate. It is an enantiomer of an alpha-L-galactose 1-phosphate(2-).
11966291	0.5129121 1.5403521 -0.16138947 -2.4779863 -0.69101906 -3.4773676 -1.3331254 2.2562177 -1.3168558 1.8204381 1.1604098 -2.7485254 -0.09685595 -2.3503425 -1.8433267 -3.5848906 0.4948612 -0.50849396 -3.0451677 0.46018103 -2.3261268 -2.2046914 -1.7094619 -3.0106273 -0.36917531 2.1086974 1.4238632 2.2126415 -1.3856187 -3.5258372 -1.6455187 -2.9705431 0.60252535 3.3521047 1.4734832 0.61893916 -1.3442124 3.1997836 0.8353107 4.306057 -2.0615163 -0.8381284 0.35502496 -0.83346635 -4.331256 0.5840414 -1.0298014 1.1018476 -1.5644928 1.5471611 1.9850948 0.55925304 1.7597827 2.9235518 1.3652712 -0.082787216 1.2651054 -1.6899129 -0.9248245 -1.1086528 0.80144703 -1.6354529 0.5631364 1.0793914 -1.12125 0.75417995 1.781492 0.47889495 1.2033731 -0.15108746 1.6507087 2.1502173 -3.2047675 -0.7448449 -2.0037885 -1.3082346 -1.1968461 -0.23426738 0.321391 2.1736963 -1.4407911 -3.2141938 -2.3023899 1.6794064 1.6203694 -0.17254591 -0.39073318 2.638841 0.53142655 -0.06853573 -1.1971216 2.4250271 -0.3157465 1.4181824 -1.3153766 0.16608365 0.9237865 -0.73407173 -0.54798436 0.23945881 1.5853196 -0.20550181 -1.9815406 -1.3497504 -2.1967797 0.042795334 0.39194715 -1.3255986 0.6598422 1.8235725 -1.056878 0.4120781 -2.6007037 0.26135355 1.0929888 -0.15042321 2.2275097 0.19373366 0.7737798 2.2229106 2.576539 -0.735417 -1.6995313 -0.5440684 -0.17468515 -2.6099534 2.5531573 2.8459654 0.92320365 0.9656308 3.5255113 -1.3777242 -1.816037 1.6300981 1.7876259 -0.07442232 0.45835653 0.4179244 5.734813 0.63922703 -0.70609164 -0.80534965 0.09453423 2.8187547 3.4407334 -3.8440292 -1.1411867 2.9124563 -2.2025733 0.6707701 0.7068406 0.5669531 -2.9709747 -0.63106877 -0.2852189 0.10991098 3.3919673 2.3989398 3.8188221 -0.99404454 -5.0732946 0.64304 -0.66768384 -2.8138287 1.4865366 -2.8221118 2.8174598 2.3151355 -2.6578908 1.4040335 -0.30613586 1.5868894 0.87016696 0.7136415 0.41321152 -1.3735874 3.2891648 2.5264127 -1.5377045 -3.9371145 2.3641887 -0.4664581 -2.1337574 0.90992105 1.9982921 0.4688071 -2.1284163 0.9503944 1.1960413 2.8634968 3.8368566 3.9125128 -0.0026749969 -0.49209532 -3.1457236 0.738824 1.9220401 2.459728 0.9796363 -0.6428467 -3.6056874 -0.98048687 1.0002162 2.8984034 -0.86809504 -1.7031449 1.3649265 1.6811346 1.2489833 1.8819227 -0.5600397 0.45263737 0.31671485 -2.0002031 2.493607 -0.76332116 -3.0399523 -1.7864115 2.1598504 0.6955031 0.28217664 1.2098559 -2.8348286 2.1077905 -4.802007 0.48298037 -0.2271545 0.14983922 -3.2908247 1.1582333 -0.37671214 0.47159195 -3.3364186 -1.6908519 1.1087229 1.8532541 4.2478585 -1.234908 0.0517098 -0.030180544 1.4080541 0.83335125 -0.8793579 -0.45392016 0.64275014 -1.9985322 1.0391191 1.2430929 -0.87351537 0.9356258 3.5610747 -0.15827307 -2.0629594 1.3127342 0.12840632 1.3280537 2.923797 -1.9065003 -0.5585547 -2.8054037 1.438861 -3.24398 0.5789859 -0.41601664 1.0543402 1.0409701 0.17235163 0.09822254 2.5950418 -1.7388492 -2.6214354 0.9902829 3.7005608 2.605527 0.76743424 1.5381701 0.21329361 -0.81010926 -0.99806213 -1.1379311 -1.9068244 -0.14050853 -0.23414452 -2.2219653 2.2098906 -0.3837616 0.5923222 -0.42966095 1.5482756 -0.88441175 5.0343943 0.19647144 1.5455593 -0.4152264 0.065635234 -2.846658 1.353574 0.5721264 2.6242735 2.5054457	Glutaramate is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of glutaramic acid. It is a conjugate base of a glutaramic acid.
57521647	5.589448 6.2402067 -3.9604454 -3.917492 -4.8458405 -8.253501 -6.9448166 1.3089346 -0.4478382 10.232552 5.991196 -10.163444 -1.2743393 10.949945 3.4070222 -0.24910489 7.589005 -2.1525116 -9.012891 5.9492583 -9.995306 -10.899996 -9.283195 -3.517309 -8.2863245 3.5574992 1.4133931 16.576193 -2.4163566 -8.082939 0.27614367 -0.24726002 -2.156331 8.233059 10.763175 1.5993186 -2.6456933 5.165952 -7.304259 2.2895074 -4.171208 1.2878327 12.879592 -1.8156875 -5.1043816 -4.7446036 3.379719 -0.8590903 -2.7481616 6.575055 8.450778 -3.5647068 6.545104 1.4605303 2.5889747 4.8252926 1.8891398 4.4252934 -0.41530737 -2.1157696 6.298174 -9.856078 -2.6406922 11.643706 -3.6503887 -1.7524794 4.1023517 4.511565 2.2521486 -2.3289719 -4.2267847 4.1647573 -7.808519 -0.823804 2.951827 -5.709724 -2.6351936 10.700732 4.0830603 5.833147 -3.4839191 -1.3354797 -0.63260657 8.900799 3.9822836 -8.5969925 3.5567343 -4.29573 14.774055 -5.0347815 3.6072257 -1.4159938 -1.7191317 1.4728469 -2.2360015 6.3537464 -1.8144716 1.9998536 -6.9598465 -1.7459931 -0.87003887 -7.530952 -8.852823 -0.51471907 4.7938967 4.2237988 -7.9013724 -7.0074763 -4.6589775 8.413268 -9.629013 0.38958332 -0.027546652 0.83690464 5.2201724 -4.6805015 0.01428552 -0.11215758 7.0806313 9.802478 5.4321284 2.8872364 -5.1172523 -1.2685814 7.817632 -11.461027 11.447099 6.860289 -5.481891 6.599709 8.906686 1.0834562 -9.462394 1.0948981 9.359614 2.340239 3.781109 4.239074 9.260558 6.0 -6.4602237 0.8306177 0.44058475 6.4507937 3.6531355 -8.045719 -6.3800426 3.9565377 -5.222204 0.24433342 -2.9276366 -5.8909974 -9.45251 4.3455324 3.9096205 -3.5934017 5.860195 5.1658435 6.389224 -2.4179323 -6.390347 2.3104074 -5.527991 -6.540709 -8.671644 -3.3251345 8.656404 3.0548174 -6.6822124 -3.1748903 -1.1771103 6.110964 1.0391511 2.0796936 -1.5905869 -4.94379 2.2686 9.349921 -5.8030887 -1.716903 0.92895365 5.881506 -7.6798697 -1.5747541 7.308048 2.0811405 -5.964409 2.4106054 4.00727 6.2412896 7.685853 8.156764 4.064267 -7.092773 0.5085641 1.474587 8.197367 2.3668032 2.527988 3.3553095 0.6708095 -2.3792818 6.457603 8.712048 2.8363829 3.9800434 5.1376934 -2.5045145 3.7420094 5.619167 -0.0037620068 -0.22564662 -5.168102 -6.729658 2.9235172 2.018833 -1.7851865 -2.608246 0.5469622 -1.2860571 4.284366 -5.7639747 -4.9920864 0.35894558 -3.5904038 -7.1589136 -3.8503904 2.2289205 -1.4593409 7.162484 1.1725792 1.9400915 3.7250078 -4.0787125 4.2084117 2.9003189 4.858151 0.3926689 0.22298959 -9.523241 -6.5343003 -0.99484503 -3.5138295 1.8715928 -5.3328104 -0.9591396 -1.1845624 3.1764696 -5.026967 -5.5247736 4.7938576 2.7216368 -1.8451949 2.88196 -1.3638526 6.3055778 6.460748 -3.6720955 0.6807544 1.6255176 -4.7531285 0.35445583 -6.2551637 1.0008254 -4.594854 -2.6706574 4.037689 -2.7343645 5.2623143 -1.5068569 -0.3965056 -3.433117 -3.9879043 9.124922 8.257649 -2.3366501 -0.06214412 0.8431654 -0.40445644 -8.175966 -12.390588 -2.119733 0.09881033 2.5193493 4.256957 -6.531165 -10.279478 -0.11383699 9.800724 4.5699744 5.54296 0.7212192 12.758156 -0.6214198 -4.8844457 -12.62112 3.1751223 -3.5991108 1.9391379 7.1916504	Delta(1),Delta(7)-dafachronic acid is a member of the class of dafachronic acids that is (25S)-5alpha-cholestan-26-oic acid which is substituted at position 3 by an oxo group and which contains double bonds at the 1-2 and 7-8 positions. Found in Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a member of dafachronic acids, a 3-oxo-Delta(1) steroid and a 3-oxo Delta(7)-steroid.
40511942	-1.6056148 5.3455796 1.2306777 -3.515246 -0.31387326 -13.15009 -1.0458081 1.6405468 3.139306 2.0831325 2.305395 -3.7110212 -2.810958 2.9524028 2.6616182 -2.6402156 2.005242 -3.531479 -12.084074 6.2356143 -5.4774256 -7.887006 -4.7707872 -6.4857883 -2.8700407 0.5503259 1.8552973 4.918768 -0.41977742 -4.6878176 -0.2669144 -1.285082 3.2249632 5.3305655 6.667808 3.0750232 -0.3557243 4.9855814 2.3411171 2.1158924 -5.6544685 3.7619197 0.03862194 -1.8503016 -1.425984 -0.837187 2.6855016 0.72083205 -2.2852533 9.71613 7.397944 -0.74193007 5.3856926 2.4037876 6.6194105 -0.020282961 -1.8545135 1.5691276 -3.5185175 -0.041802287 2.2560608 -1.7685065 -0.5050553 1.2486709 -4.452559 2.9814718 2.5672889 1.397914 -0.95249116 -2.1657922 1.6557034 3.8315682 -6.249063 1.6824522 -2.7090533 -3.8445692 -10.42086 5.320887 2.1894338 4.0720115 -4.125137 -7.020122 -2.7943933 1.552593 2.5265307 -2.7592378 2.44285 1.3624163 4.9239616 -1.8604678 -1.7978992 -3.0399778 -2.0058935 4.2931585 -0.29122418 -1.3678094 4.9130936 0.45341066 -3.3609266 -2.1169357 3.1240332 -3.183431 -7.716157 -1.5015066 4.508564 1.6101197 -2.1035585 -3.835533 0.91218716 3.434667 -5.5252404 0.027614221 -0.7184497 -1.5012227 8.657976 -5.9692793 1.1369039 3.487529 5.023673 5.6416826 4.7216144 -0.74849343 -5.3339095 -3.7285404 6.2342925 -10.638673 9.7789135 7.1040163 -5.757167 3.675036 2.2159665 2.403786 -8.777042 7.4612236 11.380262 4.0469446 0.8670277 -3.5950215 9.16553 7.6302824 -2.8938076 -1.4386616 1.5673835 4.0161767 13.774976 -7.7867928 -3.6134648 7.013353 -6.5211806 1.2432089 7.175064 -0.9544936 -8.225591 1.3301151 0.06842819 1.4198109 8.967316 2.3248816 8.170549 -5.6509414 -9.62254 0.4740006 -4.86549 -2.2888157 4.7958274 -3.999158 15.960577 5.66115 -7.342642 -1.4258925 3.08033 3.9876714 5.800286 -0.637803 1.1423222 -1.9027904 7.4722786 6.204635 -3.966911 -0.7175892 0.15969202 0.696308 -7.8907347 0.5520051 1.5902293 -1.6742275 -2.9984245 -1.9009666 -0.553332 0.06444216 7.6656103 1.3953943 1.9040462 1.903712 -3.0873103 1.3774035 3.5547693 1.2051923 0.43751454 -0.7017916 -0.7834764 -5.0231357 3.036818 7.574352 1.0956382 0.6171072 0.26041114 0.8818338 2.9743462 5.1368046 -0.762644 1.7862878 -2.746476 -0.29677224 2.010021 4.1789694 -3.5946608 0.20145825 1.9872695 -2.60804 1.238161 -3.6864827 -5.6461687 2.623916 -4.4161544 -2.8835063 0.28452468 0.7316609 1.3147672 0.63103443 -0.22722296 6.032513 0.41945046 -1.6185958 -1.6823109 0.9965854 3.308647 -0.6961376 -4.3764505 -2.6962187 0.115864865 -2.0856998 -2.4420795 -1.1849761 2.7377968 -1.1602485 2.9845088 -1.8762565 -3.3215797 0.15631714 3.0239973 4.530598 -0.8532577 2.5956807 -0.16524872 4.3234744 2.9509187 -7.779417 -1.0528454 -1.0027845 -3.580897 -3.6259274 -0.6421015 1.7991678 -3.542932 -1.1632714 1.2577474 3.1589484 5.0190907 0.19872384 0.90605575 0.14383185 2.7780936 6.2190094 10.147485 3.0992794 1.5580906 -0.19796768 2.71876 2.9736907 -4.2862153 -4.6773996 -0.79845893 2.3092237 5.657935 -4.858779 -0.39026722 -2.6519952 7.4275317 0.9926333 5.3134494 -2.310174 10.619953 -2.413265 1.4287655 -9.1561575 -0.7038391 -2.2359846 5.1356535 3.2753627	Acetaminophen O-beta-D-glucosiduronate is a beta-D-glucosiduronate that is the conjugate base of acetaminophen O-beta-D-glucosiduronic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an acetaminophen O-beta-D-glucosiduronic acid.
49852424	-3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050888 -18.814167 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.470147 2.0028827 -7.3593216 3.0551581 -2.3432438 4.1032004 11.104005 21.169403 0.19313955 -6.791571 12.531484 3.3900175 0.27957857 -14.058364 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604293 12.765242 1.8578577 18.888317 0.13692938 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356168 1.573558 6.682793 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320815 5.235711 0.20912445 -8.515176 -20.865133 13.982512 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194479 -0.50835365 -0.63993895 4.3442273 -1.9256669 -6.2689633 10.866376 4.1968827 -0.30989927 -4.5699625 11.990113 -0.7918538 -17.53771 -0.68950176 11.661287 5.105915 -1.4943488 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235925 -0.11029625 5.890707 -15.353362 20.516407 26.683117 5.5546026 6.699165 -4.364278 19.973494 17.067009 -10.590508 0.04394277 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.1148357 -12.43861 5.012711 0.21614577 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042692 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.9727205 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.791122 -12.452092 0.31195474 1.3533102 -4.8303947 4.3246765 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937423 1.5452788 2.6700692 2.8579865 1.4173591 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276873 -2.8442116 0.79358363 -0.20725217 10.266161 2.808643 -2.8236964 -9.599148 -4.775314 -6.601723 10.438602 -3.0960484 0.46708816 6.4870367 -8.092991 -2.9375007 -1.3452017 -0.98474777 12.499078 -5.117874 -12.32497 -11.976738 3.8907154 5.6877527 5.9479184 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162158 13.570318 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291193 -2.8568513 10.682803 3.3170168 1.9003752 -8.680937 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.244109 9.2020035 6.9119062 12.634853 -2.5598238 1.4023803 1.0362085 1.3544111 1.3557963 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277057 -3.5611424 2.8585973 0.028369352 12.695848 -11.488305 -7.4234776 -4.991064 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-GlcNAc is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide and a glucosamine oligosaccharide.
139036267	-0.55457544 3.29531 -1.1694462 -4.933032 1.1053559 -6.9903393 -0.20451994 4.19957 -2.867023 0.8698461 1.4802351 -6.669568 -0.7928915 -2.7804537 -2.9279203 -2.4011536 -1.0215498 -0.22732198 -7.369426 3.231603 -5.0154204 -5.1165595 -2.1796489 -6.3194003 -1.6018542 2.542261 1.7147018 2.465084 -3.227376 -5.4736757 0.18622273 -2.471523 1.4471942 5.2350883 2.491966 4.0193415 -2.6902008 5.5107727 0.49351788 7.114168 -2.5419464 -0.41862217 -1.6529888 -0.12907535 -8.10994 0.66007155 -1.3522031 3.0177023 -2.1804328 4.9742866 3.0241766 2.3734958 0.6032257 3.5412927 3.1737084 -1.0795598 2.9838505 0.49610066 0.4049152 -3.373412 -0.9355831 -4.066328 6.222028 5.203872 -4.0072913 3.4109278 3.3123503 2.3963993 0.025991911 1.4299614 1.6755304 3.645154 -5.316332 1.0934627 -3.1908848 -0.7412882 -2.8106093 1.0497866 1.0337167 4.8205667 -6.8091326 -3.840792 -1.6912887 5.2422147 3.9628916 -3.4766717 -0.123689376 4.187797 5.1239862 -0.1735265 -0.9641583 1.5515035 -0.8745631 3.4918818 -1.2142329 0.71637285 0.41991854 -1.9192883 -1.7377756 2.483809 2.7952347 2.4854612 -3.128406 -3.416968 -1.5467843 -1.7178434 -1.5533255 0.930747 -0.29412967 4.0509286 -4.1374097 -1.564441 -5.099297 0.43320087 0.9823097 -2.3681295 2.1092885 3.8088655 2.4144802 4.9996095 2.5839257 0.6639478 -5.777943 -1.2016255 1.4090066 -4.807715 6.8858886 7.6622057 -1.519583 1.3931018 7.627601 -0.1146335 -3.4906104 4.7608776 5.3300405 -1.5470828 -1.4680521 0.3666376 11.034982 -0.5290828 -1.671762 -0.8770393 1.3586195 4.8353367 8.002209 -8.503116 -3.692533 6.1905036 -5.3069973 1.2627573 2.958794 -0.4671709 -3.7758796 2.0179212 -1.5315788 2.535945 7.638621 4.5458307 6.2599773 -1.4856541 -7.1959457 0.350908 -3.071307 -4.6504397 1.692096 -5.131909 9.199673 3.5274246 -2.8241165 1.1657772 -0.3442452 3.96922 2.5343788 0.3208925 -0.4134786 -1.7114387 10.71684 5.951348 -7.990951 -9.423 4.0481477 -2.576246 -5.0023494 1.0475132 5.970707 4.0240235 -2.1607528 -0.4642521 4.1751666 4.294891 6.7924623 6.3045025 1.679375 -3.3676016 -2.7561133 2.1929154 1.982463 3.406055 2.301944 -2.0875082 -6.083375 -2.6078334 1.8991928 3.438835 -0.012452152 -2.4501278 3.2111294 1.8241512 3.3166413 2.9701471 0.7210035 1.1587336 1.0346818 -2.2486465 2.6714787 1.1722693 -5.807324 -1.4945415 4.3851414 -0.21020323 -1.1595552 3.6844637 -3.637089 4.3186035 -9.3406515 0.11794248 -4.148088 2.2500536 -5.285678 4.1252217 0.117913574 2.7535152 -5.94567 -2.271952 1.268476 2.3982499 5.2468653 0.023465306 -1.6548554 -0.12211164 1.6005439 0.24824479 -0.11840816 0.291892 2.4973867 -3.3106966 -0.3952315 -1.2071446 -3.4870799 1.6000196 6.3380346 1.9094181 -2.0322702 3.0628517 -2.0403929 -0.10117726 6.0137815 -5.3376193 0.88950026 -0.61532986 1.0774858 -5.534001 -0.3256679 -1.1348392 2.6511052 0.3818199 4.1539936 0.7700703 4.8140154 -3.0010912 -3.209835 1.0684475 3.3682067 3.2376463 4.7576847 1.1275796 -2.292141 -1.7191279 -1.5300701 -1.6618621 -4.5576053 -1.2929691 0.7947128 0.13101263 5.6920757 -1.5277873 1.4931135 1.164378 3.0123014 -1.0777017 8.346756 -2.2538083 4.511339 -2.7685788 -0.9345605 -6.5016375 1.5935093 0.13211536 4.156356 3.5852146	L-Lys-D-Asp is a dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4alpha. It derives from a D-aspartic acid and a L-lysine.
124079402	-1.7814919 1.5473214 -2.9486432 -4.907971 -2.7102547 -5.206077 -3.9778075 4.021946 -1.3815309 4.130813 7.0975714 -6.8977284 3.634184 8.955958 6.130172 -3.2193763 5.8186293 -0.08211915 -13.071648 -1.2081168 -1.9399934 -6.480427 -0.6901944 -7.33922 0.07860133 -2.2911282 1.1433436 12.6923 -3.981058 -3.691725 -1.660842 -1.4907781 4.0103927 2.4056258 3.8287115 4.9131427 0.97032857 2.7951486 1.0538838 -1.513545 2.7101288 -1.0268512 -0.2545687 -8.385533 -1.8983146 0.053671315 5.5897136 -2.2124844 1.5425056 6.8967104 6.2015767 -1.2278972 5.978862 7.140365 1.1667635 0.51392853 -6.6435537 -4.771625 -2.8131726 -3.583207 0.46358645 -4.0040174 -0.44564494 5.1514425 -2.815173 1.0872015 2.9345815 0.26593867 3.0928302 3.0548272 4.67195 -0.5479865 -4.801832 1.6004694 -3.0781608 -2.2928374 -6.2914433 7.5803127 7.0461717 1.7538316 -2.2134795 -3.1627297 -0.7287306 0.88768494 1.304842 -0.67051214 0.041347653 -2.561956 7.759293 -2.449201 -1.7033098 -2.909507 3.7062557 0.0756802 1.1422801 1.3224958 3.17783 0.71708596 -1.8068137 -1.2457113 0.4813168 -5.4202847 -7.92786 -3.4770021 1.2067865 3.216804 -0.32194096 -2.2967649 4.2488837 -0.76632524 -4.546739 0.021208592 -6.3394537 -1.0278012 2.8530397 -4.9786987 -1.4791288 -0.13976946 4.255629 10.05022 5.923838 1.0436687 1.0660001 -0.9056217 5.2928143 -9.8820715 5.8601384 6.994354 -3.4737365 5.1125674 4.252636 0.44019845 -9.43683 2.9173586 10.54135 2.7084932 -2.2590005 -0.68613064 9.977007 9.327682 -5.4755282 -2.16032 -2.2816942 7.3684754 8.554776 -13.26647 -1.5110534 1.0804023 -10.350566 0.30724964 2.4089334 -2.1451023 -15.762477 4.869154 -0.32757995 0.30446944 5.8643017 5.639925 5.5817757 -7.387252 -7.0631413 2.466398 -1.4155562 -7.2552676 6.2396183 -2.606098 6.759805 7.3544607 -4.615123 -2.460272 1.5666945 6.181502 3.667922 0.79777503 -1.6949942 -2.2249062 7.814082 4.080391 -4.970114 -0.09451139 3.6270657 -1.7803153 -9.02234 -2.4375923 5.6345077 0.2074784 -6.2535763 2.6713622 0.28111944 1.7753118 3.9445665 4.5589023 2.2752776 -0.84803736 -3.0920925 0.36580628 5.6465507 -1.3688784 -0.74709177 0.719879 0.6639967 -5.5738735 3.415549 4.376251 -2.2056808 -1.139799 1.3832574 -3.9830737 4.7108765 0.99038476 -4.444329 5.5732145 0.70158666 -4.1616898 4.050166 0.03700927 1.2872884 2.5075576 1.6226635 -2.7348242 1.0176328 -1.0943756 -6.7767253 0.89772713 -8.977493 2.021532 3.2406688 -0.7374349 1.4240736 -2.6826246 3.9551225 6.131813 0.48056477 -3.4870822 -1.3466132 0.14225411 -0.39000696 -1.56265 -1.7987434 -5.8918447 0.49220225 -2.1104474 -3.791513 -2.002727 0.20846249 1.425032 2.4307337 0.49456957 -3.8489559 4.8043413 2.2616649 3.8593402 2.759388 0.8622087 -2.649773 -2.7202759 3.9052603 -6.2071786 -0.40666625 -5.032287 -0.5768386 -7.6367826 -5.0147867 3.953381 -5.246927 4.0933824 0.8073839 2.9078202 2.7629094 2.9459507 1.2159638 -3.493316 1.6611063 9.128402 6.0082517 0.97149754 2.682633 5.210535 3.5687766 -0.65283084 -11.641565 0.8480184 -6.609427 3.5163076 6.1015515 -4.2392874 1.4179516 -0.7062558 9.578615 4.525034 4.467655 2.1872058 7.19286 -0.13825849 0.523374 -5.3637934 2.3348482 0.34132543 2.5721898 2.1041446	8-geranylesculetin is a member of the class of hydroxycoumarins that is esculetin in which the ring hydrogen at position 8 has been replaced by a geranyl group. It is a hydroxycoumarin and a monoterpenoid. It derives from an esculetin.
132282536	5.6797376 9.557554 2.0751386 -6.733556 -3.0635877 -6.316775 -7.3365245 2.5586865 -10.889838 8.283305 13.276207 -6.4205146 5.3604054 2.5087063 1.8493282 -4.939011 5.6894608 6.037546 -13.281093 3.1944852 -2.6844397 -3.517239 -0.44346702 -10.087484 -6.4256325 5.922569 4.702226 12.827752 -5.713685 -7.277605 -1.1175672 -6.3654666 -4.4247446 5.104829 14.744414 7.980006 0.44442755 8.3338785 -0.64803964 6.4409194 2.2208016 -9.24149 -1.0182486 -0.55163014 -8.6008 4.47132 -0.4284351 1.381543 -3.5030575 2.711276 9.0716715 6.3842363 7.5043964 6.6578283 1.7903748 -5.467031 -1.6055064 0.7625225 1.09357 -5.099377 1.0605437 -9.473854 -1.4520786 11.40184 3.3671207 0.9921967 3.002288 -0.959985 5.5449915 -10.803038 6.1289535 -1.3915805 -6.121397 0.6291165 -2.419307 3.8034418 -4.5919895 8.306726 4.2505703 3.2190328 -4.4322205 0.50942457 2.9246018 11.145307 1.8036654 -1.7373921 -2.7604039 -0.36624885 10.403894 -7.4670663 2.9300814 3.4776597 8.095319 -2.9372945 -2.6799607 1.0199857 -1.0424197 0.8335707 0.6446376 3.575335 5.129571 0.4569595 -6.3174253 -2.5515702 -7.555134 6.3357415 -1.8201493 1.4557652 4.987529 6.6995096 -5.7015247 0.25286552 -12.439512 -5.541301 -1.1323056 1.8248142 -8.151327 7.673939 6.961148 10.18344 14.838486 -0.37629563 4.2362466 1.6337017 8.976813 -18.930107 9.392897 13.731763 -5.438536 9.792933 10.864283 -7.2673 -4.7320733 2.0712314 8.432392 -5.8998866 3.1647222 -0.5090966 12.847856 3.8918667 -2.4151573 0.64174145 3.4514928 5.984309 9.112255 -15.9516735 -3.6016088 9.200718 -7.37831 -1.6205776 -2.17182 -2.4249597 -11.294143 2.7972927 -0.92989135 0.02621224 -0.6373391 9.165328 14.273555 -2.7489438 -11.800778 7.982084 0.1471422 -5.9906077 9.960642 0.28455567 2.2088337 10.483118 -3.2852817 6.1566978 -0.83339304 9.328525 -1.2815243 3.5864115 -1.5463152 3.290231 12.398208 3.4473178 -5.966917 -6.38552 2.117944 2.9249637 -6.798086 -0.2908907 7.237922 2.765302 -5.201037 -1.9097397 4.391625 7.721249 2.8442316 12.528853 1.0946995 -3.026113 3.306443 6.7608733 7.297403 3.8274813 6.3734064 2.1874924 0.6940392 2.3289084 2.0765157 -0.56549287 3.6332295 -4.9782276 1.1642365 -5.862043 4.6244926 -2.7784266 -3.12214 2.9933555 7.8159876 -9.269285 4.843296 -4.764372 0.87811744 -8.074089 6.165643 -4.1737742 -3.3505473 9.808693 -5.7036066 4.3750334 -16.580515 4.9188766 -8.135777 -1.3316737 -4.796393 5.9750237 4.8118463 2.077127 0.075900644 -5.164321 4.3198004 -1.9045355 9.077993 -4.7138076 -7.6897507 -8.040678 -3.113022 -1.7771472 1.9588667 -4.432848 1.1448364 5.889043 -3.4980736 0.76361674 -4.9049816 12.004651 9.421781 2.179506 -0.53138316 3.0587761 3.7744906 -6.413607 11.037582 -2.1242375 -9.410271 -6.128249 6.20012 -5.5830774 -4.0909004 -4.693051 2.315052 4.17164 8.587797 -3.847671 9.334453 -2.7279747 -5.063396 -2.1294336 0.46397036 2.8876028 -1.0987359 12.935233 0.36480334 2.7254744 7.329241 -5.3847094 -8.388006 7.1379952 -4.8304276 2.385951 8.540391 7.850446 1.17145 -4.218343 7.8525066 8.13252 6.5810976 2.8353813 5.1504765 -1.9248674 3.0526237 -1.1166909 1.5569814 2.4403355 2.2782235 1.6237605	(4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoate is a hydroxydocosapentaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoic acid.
6557	0.624921 1.1029437 -0.595398 -1.4063046 -2.4971955 0.7932658 -1.1647977 0.90717727 -1.5456146 3.202884 1.1629173 -0.054514676 1.533194 1.5977442 0.21935698 -0.36171854 2.7096498 -1.7367368 -1.1294217 0.46621102 -1.2278178 -0.90022206 -2.1850796 -1.5759585 -2.3252847 -1.3991847 0.74008864 2.772992 -0.059478953 -0.6264512 -0.39529163 -0.05870911 -0.9082407 0.71882576 2.3377292 0.17673664 -0.09644875 1.3109853 0.37487936 0.17681982 0.45926014 -0.63260704 1.1707716 0.043918326 0.07300824 -0.8812877 -0.15852523 -0.98220533 -0.42331287 0.73144424 1.7999048 -0.9090169 1.3517697 1.2828302 1.0925642 1.293404 -0.44296777 1.2692002 0.4869644 -0.11184272 0.46495807 -0.055399004 -0.70857596 3.2128391 -0.063097715 1.657201 0.5556254 -1.1695235 2.2896574 -0.64682984 1.3290524 1.5222912 -1.5099325 0.10250077 -0.3218055 -0.15338928 -3.0139515 1.2193565 1.2803147 1.0397805 -2.1316452 0.1432802 0.1558434 1.774088 1.2241201 -0.46088457 -0.44739005 -0.9448552 1.6041304 -0.031780496 -1.0822452 1.522543 0.8630405 1.6454524 -0.54970765 -0.6298101 0.6981755 -1.5606457 0.11519045 0.041652247 2.1004434 -1.0324143 -1.4265492 -0.6272499 -1.5576991 0.6787951 -1.155678 -0.6638689 0.7623359 1.0056002 -0.1670033 -0.80852896 -1.900748 0.10073662 -1.8606058 -0.7745244 -0.8848028 -0.4312668 1.2568138 1.306914 0.048211236 0.14995506 1.0563421 -0.47867998 0.17832258 -1.6987505 -0.036492914 -0.012120962 -0.68021506 -0.08722195 0.27579004 -1.7216585 -3.1796436 0.9089216 1.0338917 -0.6113578 -0.22500817 0.17339212 3.2554798 0.5041816 -1.2877338 -0.5940786 0.012039352 1.8633425 1.2842925 -3.2299073 -0.53691596 1.008505 -2.802873 0.7922183 -1.6837101 -0.13681126 -2.26692 2.220511 2.3017538 -1.1169178 -0.71494305 3.0600736 1.8978635 -1.063028 -0.6117802 1.6454341 0.4832723 -1.9533412 -1.1107975 0.19232024 0.0581145 1.7327296 -0.70302784 0.9920627 -0.9852904 0.57470757 -0.9451561 -0.2555326 0.19012111 -0.7880914 2.3134491 0.40549386 0.6341586 0.056652397 1.4290702 0.27386245 -0.027061164 -0.03558983 2.3096762 -0.6780193 -4.212049 -0.3559411 0.6407969 0.20095962 2.2913947 1.9351747 0.47210813 -0.78237385 0.22877356 0.42650375 2.5952742 0.08908038 1.7540795 1.1126329 -0.57843757 -0.5240969 1.4865062 0.99694836 -1.9666058 -1.5140834 0.68394184 -1.3845077 0.93681335 0.57922965 -0.3723595 1.5736098 0.0028627142 -1.5460486 1.4086685 -0.5514858 0.012150452 -1.51663 1.7498432 1.0258769 0.5520653 2.9396465 -0.6596542 1.5052172 -3.3963532 1.8930968 -0.8963071 0.78610146 -1.2470888 0.98226535 -0.41145054 -0.0539262 1.552108 -2.3411129 1.33937 0.3836959 0.4578458 -0.72572005 -0.6168693 -1.6290425 0.68555367 0.6266782 1.2715646 -1.7819504 -0.96694237 0.3984098 -0.19399081 -0.34990317 -0.9062569 0.39996067 0.11224197 0.9832475 0.2547205 0.031895593 1.5664958 0.07174316 1.5525162 -1.1999537 -0.1726057 -0.58399 -0.530125 -0.064050615 -1.4920256 -2.4410124 -2.1059892 1.0578154 1.2439963 0.030061502 0.9825195 -0.0655524 -2.8265185 -0.012781456 0.32050186 0.9789437 -0.89030117 -1.9557223 0.33637434 2.6139457 0.94598854 -1.4617097 -3.800856 0.2252466 -1.8917961 0.5774254 -0.39166623 -1.4429519 -1.5733526 -1.0221286 0.9788368 0.9046658 1.2918097 0.31050187 1.6823812 1.1989125 -0.37518778 -0.89898235 0.7449548 0.42809775 -0.4786135 1.313042	Isoprene is a hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds. It has a role as a plant metabolite. It is an alkadiene, a hemiterpene and a volatile organic compound.
138911136	-3.141932 10.542846 0.41322413 -5.6991463 1.552923 -29.2769 -6.075292 4.533646 8.127212 4.8567147 13.85685 -16.97294 -5.063172 22.827726 16.0047 -1.6724062 13.47112 -5.497812 -37.836815 16.577988 -10.4826 -21.861914 -6.318507 -13.74612 -5.0332274 0.69945395 2.1191816 18.335535 -3.575458 -8.2486515 0.2803384 -2.820607 8.044083 11.497504 16.846155 4.825457 -0.9623642 10.983519 3.8165655 -2.7124858 -10.556503 5.512131 -3.5346801 -11.169802 2.175307 -2.620375 10.571611 -1.494753 2.9484925 26.627993 14.992289 -0.9917226 9.220008 6.241935 9.011154 4.268451 -14.293576 1.9882933 -6.058721 -2.1313438 -2.6490924 -8.504478 -2.9273646 6.419808 -5.6604247 -0.66360176 4.669337 6.33265 -1.8432426 -0.32874113 7.2349024 0.5128003 -10.051097 6.2299495 -4.8003025 -12.918991 -25.048992 26.225504 12.306511 14.709214 -5.7208886 -12.31999 -4.0646605 2.26516 5.2254386 -3.3740113 3.2399523 -2.4423285 20.472984 -9.936651 -2.9043024 -11.841685 -0.97089094 2.32208 1.548787 -3.506343 9.744106 1.660718 -8.554132 -1.8486332 8.480979 -12.863926 -21.306093 -3.054323 15.075924 6.741626 -0.93999094 -6.839487 5.155111 -0.48286405 -12.222177 2.2305503 -2.091388 -2.7892382 22.470385 -13.539565 -1.9477822 1.8767724 12.49818 17.543818 14.594775 1.6953799 -15.561351 -8.599248 16.897865 -26.236246 19.475563 14.976228 -17.895891 8.702022 3.0281007 3.1488297 -21.389887 11.020173 32.116215 13.3063965 1.1734345 -10.492599 16.431242 22.610212 -9.883813 -2.5600939 -0.6229825 10.509017 31.976389 -16.668074 -8.516741 12.611611 -18.110224 1.6753539 19.831663 -1.7829751 -28.221033 7.1294374 -7.166231 9.620291 21.42605 8.795557 14.201236 -16.668972 -17.86305 3.1507127 -6.472312 -5.9360776 19.055809 -5.9466753 38.418247 14.023675 -10.738648 -8.135983 6.264677 14.326605 15.123496 -3.982622 -0.26411188 0.17425808 15.245878 8.226485 -8.875405 5.1619425 -1.4381359 -2.9098015 -23.54321 -6.150577 6.331564 -6.9213657 -7.5228453 -1.51976 -0.6544331 1.2774119 13.95474 3.8515277 4.3621855 6.536521 -8.478037 4.766753 9.883028 -2.7544873 -1.1880119 -1.6239417 2.915355 -13.859527 8.198736 14.497507 1.8232857 -2.9996612 -3.9891915 -3.654512 7.5600595 8.013954 -1.7082316 7.0356207 -4.5913105 -4.6144357 2.514561 7.5685806 -2.5885842 4.906171 1.421847 -10.777164 0.76857316 -11.584171 -10.041132 3.9527483 -12.122014 -8.638336 2.756547 -1.588463 6.790099 -4.857587 7.9287176 16.467398 6.846015 -2.5119362 -10.15236 -0.7711603 5.2058253 0.11493167 -11.694257 -10.602263 -2.2030213 -10.0398655 -7.8347397 -1.0759543 10.672624 0.12870222 4.477082 -6.4082003 -5.5080557 0.9624889 4.537185 12.920402 -1.2545557 6.222139 -0.90651673 5.2283406 4.737269 -20.511055 -2.7062316 -6.036486 -6.372836 -12.7174835 -7.455053 4.67744 -10.625226 -1.6192113 6.204906 4.4607716 8.107703 6.4935336 6.8731017 -5.034743 0.20379467 17.63144 23.17046 8.657081 5.7394996 3.5014224 9.101451 2.8253615 -13.44796 -12.034437 -6.4942083 10.176422 14.928496 -13.699326 1.5790253 -5.0976844 19.818577 7.300728 2.9806032 -2.917846 22.450274 -3.0796406 6.2464304 -17.37452 3.1958475 -7.919306 9.589974 7.9228897	Myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside] is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the terminal glucose residue has been esterified at position 6 by formal condensation with 4-coumaric acid. Identified in Fig. S21 of PMID:29967287. It is a pentahydroxyflavone, a cinnamate ester, a disaccharide derivative and a glycosyloxyflavone. It derives from a myricetin and a trans-4-coumaric acid. It is a conjugate acid of a myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](2-).
10554446	3.2441394 6.359035 3.8576393 -12.803597 3.627883 -8.039572 -4.2350307 9.2263155 -9.456272 4.852576 8.897546 -14.251393 0.84066325 -6.016719 -3.5337975 -6.5159044 -3.6877449 7.298475 -14.150488 -0.97602654 -10.258935 -7.1128964 -0.09306863 -20.815321 -2.9794378 12.71261 1.7732297 10.900306 -8.917951 -9.251901 2.644534 -8.676815 -1.673593 9.59751 9.904925 9.627901 -9.041971 22.034939 -4.1656733 12.169718 -4.283491 -15.171467 -0.7878487 -3.1896384 -15.444071 -0.60780644 -4.67363 6.492106 -1.1800845 12.154348 10.746841 6.1243076 9.161146 8.755154 7.948904 -10.989977 4.5330615 -1.1467755 0.7906762 -5.0146294 -3.0919418 -17.341194 4.5501394 19.621473 9.357413 1.1511366 -0.65525484 -2.2310183 3.3631616 -2.2413256 -1.5583382 -2.9148166 -7.135292 9.08012 -4.1974607 0.42585933 -1.1640959 8.411338 1.3538109 1.8634304 -12.069469 -3.6905336 0.78009295 11.474975 4.4701333 -1.529444 6.743914 5.5080132 19.666697 -8.046455 4.38511 9.904878 7.416867 -1.4023017 2.7092206 -0.10914698 1.6119493 0.74263424 7.513034 12.499875 8.475726 8.187559 -8.099902 -1.5738827 -12.480257 7.057409 1.6048857 4.834203 5.0600986 14.30882 -8.305972 8.125331 -12.108952 -2.9918294 3.2088966 -3.14311 -2.747438 7.0589585 9.535818 15.25794 17.386942 7.2341504 -12.649273 -0.9771644 5.732231 -20.96034 11.023766 17.263512 2.1957014 9.104071 18.065863 -9.276999 -6.5746493 8.027489 10.829697 -4.603107 6.374823 4.169748 22.288862 -2.3140666 -11.070326 1.6000977 1.9917414 8.6243725 18.046938 -23.480337 -8.008269 17.053345 -12.853022 2.854843 5.355105 -0.07714051 -10.583545 5.525178 -8.628584 5.0968537 10.023819 16.160374 23.052063 -1.1705252 -15.496653 2.4393177 -9.948135 -12.216123 11.998335 2.2640927 10.61483 13.283071 -7.2906027 12.046877 6.1403174 14.822824 -2.1277168 0.6434821 -4.772906 -1.3371086 22.546019 10.646443 -21.232603 -22.833126 1.855903 1.807198 -7.7711625 4.183896 12.093258 7.273032 -2.142209 0.9487723 9.119673 15.027065 4.3678036 19.595757 -5.782826 -1.2627945 -0.9286276 2.266596 0.86453116 11.509604 8.222585 1.9456334 -9.928517 -1.8750083 5.8941803 6.2471004 2.809977 -12.773381 0.73750323 1.2721493 -0.09911684 1.5179968 -5.5852046 -1.8734409 8.221404 -13.605404 -0.12612844 0.35583693 -12.604544 -2.516825 13.232474 -6.338409 -5.3053036 9.1896305 -7.5194254 7.9354486 -27.965403 3.1887043 -8.032938 1.041617 -11.503681 12.560148 -0.8062954 2.1531506 -10.100576 -6.8670974 1.8566879 0.32005343 16.886992 1.9957227 -7.241887 2.6827292 -0.8663218 -5.6881647 5.8508563 -4.0833483 7.3547096 5.6823263 3.8900352 -5.088663 -6.8104467 11.898221 9.942363 -1.0047799 -1.6627285 4.211741 2.2295115 -6.1433616 9.637216 -11.598257 -10.808332 -6.444997 2.7950137 -9.445439 -1.0014597 -6.425984 9.068474 -0.20098905 1.2241735 -9.854029 13.364849 -5.698415 -7.713454 -6.465341 1.1470422 3.3326175 2.6412435 16.896734 -7.258091 -6.912082 11.23202 -6.093535 -8.454704 -1.3420658 -3.7742977 -3.2221122 15.295582 6.0225945 2.0280676 -0.083110794 11.069074 8.587041 14.218802 3.4600515 10.865605 -1.4068222 4.924774 -13.592701 8.045026 -0.53349584 7.543715 8.675206	N-stearoylhexadecasphinganine is an N-acylhexadecasphinganine in which the acyl group is specified as stearoyl (octadecanoyl). It is a N-acylhexadecasphinganine and a Cer(d34:0). It derives from an octadecanoic acid.
122706019	6.401233 20.657885 5.079482 -9.746195 5.439919 -26.976938 -6.597122 15.406078 3.0519073 13.076708 19.101175 -17.497576 -1.3757285 11.345448 6.478182 -10.434506 3.9776516 -2.350995 -32.934547 13.677712 -25.436714 -18.185478 -18.773716 -18.185326 -16.620596 5.7548513 3.6898775 20.562262 -9.150703 -16.67515 -0.8033548 -3.9158497 1.6119984 15.704853 18.976488 9.622457 4.7065444 16.917786 -1.9218484 6.1534133 -14.160552 0.5135871 -2.8424523 -9.814896 -17.971737 -0.9129716 12.523195 -1.6824751 -3.9447873 8.85233 24.68031 -0.6809094 12.8512335 10.629757 16.783339 -5.735902 3.5156837 -4.1525736 -11.079219 -11.838109 3.1402912 -11.807673 9.553665 13.835147 -4.3765473 0.8887328 9.0530815 2.2684524 4.193864 2.2940419 -0.8658974 10.575317 -20.908678 6.046311 -3.588332 1.3611801 -20.42004 8.806351 8.355861 10.108086 -7.0779614 -10.452669 -1.7368855 7.1216416 2.1730907 -4.1907625 13.57625 8.062761 18.761173 -8.665263 -5.701774 -4.620816 3.755206 3.434406 -8.166288 3.4031787 14.254609 0.015585922 0.37232906 3.182419 8.477414 6.7208376 -11.665228 -2.5597837 0.17133783 -4.302036 -0.8219162 -3.7577906 6.5903153 21.648596 -19.367306 -10.007695 -14.519835 -2.9326098 17.050064 -1.1075978 0.42173538 0.903075 13.484902 13.9413 17.751545 -2.7011125 -26.336704 0.10781996 13.605022 -24.654959 29.8055 19.595575 -0.8212012 18.157118 16.270592 0.46806645 -21.155733 18.449194 23.947132 2.5057507 5.4022717 -2.0701857 26.814505 14.929411 -2.5277328 -6.850872 3.115479 17.45229 30.010756 -25.164429 -3.638924 24.975132 -23.232212 2.965577 16.541351 -1.9264479 -27.354736 2.621998 -4.549537 2.5532243 17.23181 19.564363 20.207382 -13.310398 -11.839365 2.3731482 -20.434008 -13.526419 9.141415 -13.481126 30.424736 11.955796 -18.64183 -3.419724 4.904862 12.425446 12.443592 -6.4326873 1.4494028 -10.450535 24.52353 10.436676 -2.9825883 -8.5628 5.7589293 -0.5807795 -8.305405 -2.9604661 12.917877 1.1188064 -5.8144774 0.085887164 2.7173643 0.86957914 17.476873 12.136126 2.2544856 -5.935973 -8.987682 2.2711155 3.8219795 -2.6080074 -3.3673158 -2.4031374 -8.696987 -13.792022 11.240984 18.933462 2.6076348 5.080962 4.0219374 -3.2724109 16.373062 14.152469 2.904131 3.06379 -1.4900746 6.1805496 -0.5608299 12.518966 -5.943699 9.819354 11.89047 -0.9049944 -1.6061804 -13.175727 -11.414893 5.261038 -19.862112 -10.125349 -0.32992694 -0.36155757 -0.4167469 -1.8815503 0.34778094 18.36884 -5.888383 -8.059284 3.0255444 1.5806444 15.968398 -4.769211 -0.28082436 -4.350182 6.768078 -0.05206728 -0.73779035 -7.0168715 12.991095 -2.387893 3.3796916 -5.24919 -5.921284 -1.0090511 13.970148 10.714189 7.126484 -0.20706548 -5.890387 8.011835 5.4931827 -18.905094 -3.2049897 -4.1060834 -0.8504925 -7.618125 -4.703449 -0.7695509 4.4280505 -2.9558225 5.0018916 4.9196053 10.365421 -4.6353436 1.8281881 4.0246577 12.380426 2.494776 28.391376 0.693866 3.0347161 -9.458894 -0.6568037 3.0850382 -1.1478895 -10.497654 -11.936992 5.4838505 16.22212 -9.66237 0.22626252 -6.7709894 9.815575 -5.505821 18.937288 2.0350788 17.492674 -10.771951 2.2497177 -19.20392 -5.1206703 9.393464 5.251131 8.567386	(2S)-ibuprofenoyl-CoA(4-) is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2S)-ibuprofenoyl-CoA; major species at pH 7.3.
24801862	1.6117454 8.577689 -3.9944112 -2.9464648 0.74069583 -1.9748148 -9.37353 4.4840097 -5.3119273 5.702419 6.69236 -6.981628 -0.320414 10.470228 3.094841 -1.8114448 3.1844497 1.4804838 -8.094715 5.110466 -7.0126104 1.2839484 -5.0653124 -3.5398223 -3.9794054 0.7890049 -2.0741587 8.000077 -0.21516229 -6.2080827 1.8509356 3.1094747 0.9021299 4.666576 4.818449 0.43256795 4.1083307 2.3450937 1.035539 -2.8539877 -4.267253 2.7045717 4.8058476 -1.3840871 -3.635925 -1.3214941 8.246202 -5.4961452 -1.6657554 1.3912724 6.9132495 -1.1825846 2.873651 2.1453447 -1.1921504 1.2172713 -0.6368103 -2.9469447 -6.03864 -0.6362227 0.7214728 -2.6174927 0.6805973 4.6369395 -2.6392162 0.9043042 -2.6412394 0.12688051 -0.6494678 0.92420334 -2.3459806 2.1490273 -3.102216 -1.2806947 -1.55493 0.07932587 -2.6466618 8.410544 6.0036983 5.8832064 -0.3637749 -3.3084936 3.249651 3.7086825 -0.60020185 -1.5762527 4.0153246 -2.681296 9.183736 -5.505957 -2.1695743 -8.130614 -0.99262094 0.4984396 -0.9886161 3.890789 -3.436606 -1.1023256 -3.5459313 0.36162126 -3.193718 -6.700381 -5.5130954 -1.5112545 4.9121475 1.1672423 -1.0161917 -2.9409854 -2.5031157 5.147668 -4.0306115 -2.6511889 -2.757553 -3.8436177 8.126685 -4.626622 3.725142 2.7233737 3.956095 6.730229 2.660473 -1.3262677 -7.613915 -0.92186636 8.78745 -7.015026 9.918552 4.3780355 2.0665605 4.5239077 6.056766 1.3998725 -11.919422 4.0783973 9.824224 2.98664 1.46112 -4.4833417 2.8615994 6.0913124 -1.8904545 0.45173615 0.9431501 5.664472 5.8085074 -4.440383 -3.65856 6.105552 -6.9534316 2.4341886 6.9674954 -3.5389957 -10.3955145 1.9158875 -1.9575806 -3.443388 2.9709291 1.0964837 2.7389183 -8.071841 -0.072520524 -1.9030421 -10.721346 -2.1885805 -0.2733151 -7.0100756 12.305083 3.9824991 1.0277276 -1.4054064 -2.4921513 -6.0291615 8.379002 -1.2494392 3.2806647 -3.7773037 -0.11578493 -0.70371604 -4.09791 2.3581781 5.9592147 -0.28046215 -2.479544 -0.9397933 6.4428806 -1.8950922 -3.8581831 3.2540975 -3.8207667 -1.0815439 11.739944 -0.31863138 0.7711162 -3.7990968 -3.4421656 -1.8648485 -0.54263586 -2.7729118 -0.025842246 0.7538341 7.3313003 -6.603927 2.0693986 3.7968826 2.3399003 5.86064 1.0619974 -1.8969227 5.7071543 5.9358273 1.1555452 6.3453174 4.4707546 6.6691937 6.5330935 4.4739394 -0.20094493 1.8679541 -4.0123367 -0.71946603 4.273204 -15.08779 -5.347841 -5.4394736 -5.0367227 -0.89412344 4.8863573 -5.9598947 1.3009387 -2.5124156 -3.0628488 5.213117 3.939755 -1.7062538 -0.37752688 3.445233 -2.3461745 1.9013693 3.7614677 -1.7598308 -0.45206657 -8.587944 -6.8633375 0.8991974 -3.1922128 -0.8383173 5.628143 1.9649531 -5.4826045 -0.3013655 5.060491 4.264687 8.079432 0.5928663 -3.750841 3.8917058 3.912435 -6.103946 -1.2817107 -7.043495 -3.1740265 0.9344825 -7.47143 4.6584105 -7.333592 -1.4091341 -3.6236956 -1.1777172 3.1256762 7.7848587 0.08312858 0.013838604 1.3826479 6.9600067 12.507371 -7.55279 1.7476355 -0.018849477 -2.9284494 -4.1729054 -5.774765 -7.999576 -3.3792198 5.669246 2.608569 -5.0040855 1.5292581 -4.7757807 2.9142983 -0.5204801 1.3466065 0.59287006 5.7890315 -3.382471 1.4169734 -5.8259816 1.4295112 2.3787131 -0.8437078 3.035923	N-cyclohexyl-4-(imidazo[1,2-a]pyridin-3-yl)-N-methylpyrimidin-2-amine is an aminopyrimidine that is N-cyclohexyl-N-methylpyrimidin-2-amine in which the pyrimidine ring is substituted at position 4 by an imidazo[1,2-a]pyridin-3-yl group. It is an inhibitor of interleukin-1 receptor-associated kinase 4 (IRAK-4; EC 2.7.11.1). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an imidazopyridine and an aminopyrimidine.
263	0.507702 1.152958 1.1831894 -1.1624783 0.47195774 -0.20813894 -0.91857713 0.4666046 -1.6079621 1.4193579 1.6443415 -2.1312633 -0.21688512 0.1965952 -0.22067858 -1.0177866 0.16029465 -0.032927334 -1.9884657 0.23107141 -1.3559474 -1.1359805 -0.009453118 -2.1432662 -0.3547123 0.66945106 -0.02656757 1.4409971 -0.9880491 -1.7836083 0.3638575 -1.0794938 -0.68001187 1.2477918 1.7832457 0.9824398 -0.9414613 2.413527 -0.35963854 1.0292978 -0.780227 -1.4675614 0.2833733 -0.52676064 -1.4936469 0.62543875 0.13529 0.7868921 0.80659616 1.8206983 0.61372805 0.465933 0.8847628 0.8231633 0.0186515 -0.95350194 0.8717092 -0.4383148 -0.22762734 -1.0322025 -0.6355723 -1.8467814 1.0335732 2.3814135 1.0741606 -0.036141716 -0.0696789 -0.86558473 0.111856245 -0.38067806 -0.17510146 -0.5629947 -1.1195213 0.557371 -0.3428694 -0.18980508 0.065615356 2.0288334 0.040789828 -0.5069444 -0.66507286 -0.21738802 -0.14599924 1.2016656 0.39348865 0.19591902 0.7814949 0.2546387 2.571828 -1.0137103 0.36524993 0.952559 0.7067702 -0.5031295 0.30234027 0.2268683 0.27161723 0.49055195 1.1864161 0.89537734 0.712741 0.79969573 -1.1974562 0.20434627 -1.2553557 1.2389146 0.6686041 0.997823 0.26092038 1.5092762 -1.2928501 0.31617603 -1.340235 -1.2436757 0.5173214 -0.4304108 -0.3667081 1.1578991 0.86412525 1.656783 2.0525513 0.9365673 -1.3815732 -0.09275666 0.32252342 -2.0253665 1.5902953 1.5000281 -0.03639534 1.3341302 1.9199576 -0.9017558 -1.6801215 1.3695846 1.613657 0.42896682 0.827296 0.52368903 3.1402502 0.95737946 -1.882044 0.5412804 -0.23526272 0.7327547 2.0980477 -2.3292868 -1.3620769 2.0483034 -1.4042354 1.300712 0.63827294 0.023946539 -1.6481992 0.86167943 -0.8282343 0.5372077 1.476531 1.8591001 3.0357108 -0.4185444 -2.223908 -0.006458439 -1.4567039 -1.4114255 1.5414629 0.10249326 1.8722203 1.4535996 -1.2359108 1.4801351 1.3597938 2.3542957 0.06578957 0.4037264 -0.888057 0.12539673 2.4897037 1.7725666 -1.8494674 -2.355904 -0.40806806 0.06563485 -1.1644373 0.52859056 1.2689649 0.28459433 0.24718592 0.19922473 0.5010116 0.7900484 0.28358293 2.4465344 -0.4293632 0.8915324 0.25865233 0.68051934 0.5528753 0.93872327 0.6825624 0.57388186 -0.46880278 -0.4856956 0.8321545 1.7387463 0.15904485 -0.60019433 -0.23354027 -0.1736634 -0.20379624 0.76467955 -0.78630507 -0.10980296 0.7033813 -1.6687622 -0.018702477 -0.01979281 -1.2061303 -0.31160486 1.1843312 -1.0343618 -0.9455062 0.87857664 -0.9651852 1.6346531 -2.8265219 0.05205515 -1.0812175 0.34753266 -0.5630543 0.046974152 0.2419093 0.09353919 -0.49425238 -0.70940286 -0.008370727 0.13013399 1.8077819 0.124751836 -1.0610883 0.08734445 -0.19663613 -0.45450777 0.8725484 -0.17331898 1.2114421 0.5925608 0.7516092 -0.25337803 -0.9237059 0.90562433 1.3576744 -0.03633468 -0.10196632 0.3364902 1.0712284 -1.1603341 1.0753285 -1.1353656 -1.5871586 -0.9313152 0.29027045 -1.0685105 -0.9042932 -0.8207252 1.4374443 0.38183868 1.036003 -0.9805231 1.8101052 -0.1413936 -0.29698104 -0.97423327 0.38556007 0.24184747 1.0473129 1.7916985 -0.24458396 -0.6402849 1.4415973 -0.39423662 -1.060328 -0.19917995 -0.3999378 -0.25683168 2.2476034 -0.032931283 0.37790018 -0.6532956 1.4644935 1.3803861 1.3554804 0.64325464 1.8203373 -0.64957154 0.7464993 -2.391493 0.19137391 0.1938612 0.6822578 1.3464242	Butan-1-ol is a primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. It has a role as a protic solvent, a human metabolite and a mouse metabolite. It is a primary alcohol and an alkyl alcohol.
85445	-1.923638 3.359069 -1.791844 -2.6516943 -0.65692186 -4.346955 -4.0073595 0.4613865 -0.8120685 -0.86951417 4.596582 -4.8596334 1.0777147 4.853962 0.94966286 -0.1258978 0.5992607 -0.88985217 -8.3808155 4.0399375 -3.5642476 -2.381884 0.7365684 -4.218067 -1.2364261 -0.29705307 -0.5604362 5.3086877 -0.8064667 -3.208367 0.30179375 -1.7372686 2.6832283 4.5735497 0.7244681 4.478406 1.1487999 1.7525858 -0.02570294 0.48814213 -1.5300887 1.7293942 0.07724318 -4.5981526 -1.9287753 -2.7354012 4.084604 -2.641012 0.26763007 3.4434066 4.059121 0.30035716 1.8202035 2.1013355 1.3156835 0.42258215 -1.4864806 -1.4628217 -2.4565952 -0.52814156 -1.8275374 -0.8214315 0.46647918 3.1551814 -2.2652788 1.295518 1.7884604 1.6896422 0.24148524 1.2539986 1.2859746 3.557331 -1.3092211 -0.7094977 -2.3303182 -0.47266948 -3.3091161 3.2878697 4.4371667 5.184602 0.50216526 -1.839747 0.18084958 0.3260213 -0.39794552 -2.3024378 -1.1873695 1.0202894 5.804109 -0.885821 -2.3837323 -3.6499574 0.3282404 2.2603052 0.6446831 2.7854443 0.45603454 1.1314993 -3.8103113 0.47765234 0.4287397 -2.870963 -3.656415 -1.6673282 0.6230985 0.27860254 -1.0859313 -2.2827954 0.21905562 1.5663122 -1.4978975 -3.8108106 -2.6459117 -1.8717993 1.9772491 -1.6807587 2.2427232 2.3514814 -0.4904105 2.567753 1.5392641 -1.2635679 -2.8462129 -2.0926995 2.9539468 -4.0904083 5.073869 3.4400003 -1.1750553 0.4019972 3.2758594 -0.012137547 -6.181241 2.578447 4.4981675 2.378668 -0.78086346 -1.1149589 4.4578676 2.7980304 -1.504311 -0.5500621 -1.451108 0.9920875 6.522997 -7.165463 -2.1582155 2.377842 -3.2029731 0.580649 2.7261453 -2.1627557 -6.735488 1.6237931 1.3639408 0.46261054 3.6938837 0.5962547 0.40514445 -3.4909196 -1.7320145 -0.7027064 -3.029747 -2.0967631 1.8026135 -2.9196382 7.183729 3.8871844 -2.6954792 -0.92249995 -0.3611567 0.8252883 4.0253572 -0.9428163 1.450814 -3.1589255 4.975607 1.6247032 -3.6909256 -1.5684698 3.6109195 -0.04206273 -3.6261044 -0.12086494 3.2575974 1.2887735 -4.5209503 2.0564632 -0.15551487 1.1516796 4.7638106 0.78695154 0.6463006 -2.467502 -1.8475622 -1.5670351 1.2735771 -1.5101582 -0.22774553 -1.431731 0.012393624 -2.755422 1.7165277 2.2250578 0.10530685 0.66200596 -0.13047332 -1.2714831 3.3513746 1.7868896 -1.5590365 2.570425 0.1940799 1.0774587 2.92806 0.8924794 -2.5854974 2.3198729 1.2757139 -0.77156794 1.5065091 -4.110025 -5.0233736 0.14072572 -4.3273253 -0.11276308 2.3870413 -1.4955983 0.09853543 -0.67467123 2.6724477 6.72587 -0.19198625 -1.7650673 -0.89626193 -0.118255846 -0.2285463 1.1478106 -1.3609748 0.9838174 -0.10454108 -1.4802787 -0.3209238 0.92807424 -0.6605902 -2.0401223 1.7842889 -0.07614446 -3.723317 0.5701391 0.6808403 3.2708986 2.2270515 -0.67913795 -3.4223497 -0.7746969 1.4217305 -1.0029646 1.1584156 -1.669852 -0.43268603 -0.3245554 -1.8877432 2.2255569 -3.316882 -0.22571436 0.014880747 0.046049923 -0.25347215 0.812511 1.703884 -2.57287 0.6288352 4.1353474 6.5085855 -2.8572924 1.7400644 3.124266 -0.19111523 -0.5152595 -5.3454304 -3.4962702 -2.4814825 4.352321 2.4503326 -0.41081035 1.5563833 -0.6822584 2.5071962 -0.55461854 2.174991 0.77648604 3.6414998 -5.032679 0.7173641 -2.5088232 -0.9217843 1.1043481 0.71886265 2.0352693	(S)-mecoprop is the (S)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the inactive stereoisomer of the racemic herbicide mecoprop. It is a conjugate acid of a (S)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (R)-mecoprop.
9544199	7.796079 12.47682 5.9015317 -18.797958 3.1676152 -11.741266 -9.485903 14.373758 -14.563929 10.319465 16.36771 -18.531 6.418544 -9.033072 -4.5237513 -11.148395 -0.18514436 17.531918 -23.453266 -2.8946984 -10.941329 -6.112622 2.9909625 -32.321827 -6.946188 18.03117 1.1576415 23.880629 -16.102293 -14.584842 2.6442316 -13.634996 -4.3700614 14.17624 19.796398 14.6319895 -12.133322 35.05883 -4.4801517 18.46777 -4.7876425 -22.8019 -2.4155447 -8.203829 -25.91734 0.23064707 -6.838939 9.747837 -3.242472 16.059568 19.428358 10.888587 15.787447 14.710044 11.630906 -19.521322 3.102114 -4.006706 1.0524023 -7.9144087 -4.9842105 -27.639746 0.54190236 33.137047 15.392012 2.5802686 -0.7414492 -4.2836475 12.942944 -6.605923 0.29678595 -4.645629 -13.115152 15.357987 -6.087887 2.1155276 -4.7654443 17.247131 5.541997 4.7517667 -17.307758 -3.1061506 1.5675745 19.484245 5.7533994 -0.103095695 7.7989817 8.850374 32.06666 -18.570534 7.7969136 16.43731 17.05433 -3.3025908 0.7269684 -3.9822712 5.732395 -1.2529881 15.649449 18.138826 13.599711 10.877032 -13.020376 -1.9095935 -25.246458 13.924145 4.9531865 0.9451848 9.488334 23.996975 -10.993323 13.598723 -23.49298 -4.9743285 1.0378633 0.9208605 -6.9704957 11.162253 16.482273 23.841114 31.336916 7.9233046 -12.399082 -2.1030774 12.462672 -41.734295 19.4921 29.867638 3.249476 19.684507 30.405552 -19.429926 -10.113334 11.517047 19.465942 -6.7808676 10.782998 8.630255 34.06864 1.9024541 -17.672686 2.8985493 0.23932767 11.615184 27.7784 -41.19135 -12.602214 27.744532 -22.669088 2.8848362 6.5085344 -0.02728416 -18.780136 7.2047377 -13.211887 9.614772 14.302098 27.64993 40.487026 -3.680466 -29.313507 7.2637854 -14.061659 -19.626358 20.415413 2.7894366 14.564062 26.231476 -14.058195 20.195547 12.240121 22.548237 -4.9782414 4.818885 -6.531205 -1.271371 35.489426 12.567308 -31.93392 -31.72655 3.9565022 4.303999 -12.31935 3.9439294 18.768566 12.340721 -6.459417 2.3749669 13.467033 23.014597 4.4765463 34.880146 -5.767272 -1.996591 0.011106074 3.1428566 5.8083367 18.80075 13.887386 5.914147 -18.009415 -1.5229546 8.730086 8.656061 4.932004 -19.40385 2.8527112 0.32308853 0.96238947 2.306344 -13.4649935 -1.2618597 15.5312805 -25.874619 2.075214 -4.0423927 -15.867651 -7.70096 24.934906 -8.749978 -9.291862 18.91979 -16.101482 13.544842 -48.814972 8.297171 -14.146968 1.1591228 -17.317488 18.255142 3.9769866 5.8401833 -13.554559 -15.109482 3.4765327 3.2476406 32.067493 -1.0396931 -13.203139 -0.23650357 -3.5058794 -6.7908454 9.020741 -6.744519 6.4388585 9.310495 6.156986 -5.2719517 -10.522004 23.047468 16.82933 -3.4556339 -4.117007 3.0504603 5.568186 -8.845171 18.104893 -19.370651 -17.9027 -11.739149 6.169378 -15.643789 -2.4156551 -12.269444 15.47057 -0.0325346 1.4436935 -16.292032 20.079027 -9.066092 -14.463039 -10.610985 4.5882106 7.6511517 1.2329618 31.958931 -11.0467825 -11.001688 20.3519 -11.485716 -15.011475 0.014767768 -9.181195 -5.824494 22.511154 14.199306 5.4742846 -7.3333187 17.224495 16.338787 21.962063 7.4298186 16.459026 -0.5849945 11.812617 -16.716398 15.331848 -1.0710356 9.35942 13.403079	1-hexadecanoyl-2-[(9Z)-octadecenoyl]-3-[(11Z)-icosenoyl]-sn-glycerol is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, (9Z)-octadecenoyl and (11Z)-icosenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 54:2.
70678977	6.7162457 11.783919 4.320662 0.029623656 1.4797262 -14.380459 3.6783488 7.9237037 8.1689005 4.7099843 7.3888764 -4.129036 -5.1013145 5.419912 2.3236215 -6.0901794 1.0863224 -1.2992018 -14.550319 8.522863 -11.216193 -11.321582 -11.029122 -2.7889998 -11.320665 2.7146006 -1.1818097 6.3080173 -3.2069516 -5.924243 -2.9665198 -1.1696423 1.046256 6.2570624 13.13718 1.6366564 1.8054923 7.71663 -1.645881 -0.627617 -9.966449 3.6002367 -2.7243266 -5.272132 -6.448215 3.984049 5.3227158 -1.2157761 -2.9485016 1.1674104 14.337553 -4.642846 7.9550867 3.0924656 13.147379 -3.4040947 -1.9338344 -0.925854 -9.501462 -4.1965017 5.0346446 -5.133807 2.408535 6.2232842 -0.0065662153 1.9004704 4.1471477 0.41437477 5.0464396 -4.917028 1.3347608 5.362507 -11.890366 3.9224725 0.557359 -0.8510733 -13.871744 4.9499545 0.36780494 1.284107 -3.2955031 -7.3867955 -3.7138064 -2.4668412 -1.1835223 -0.85789263 10.914121 5.2954884 6.9556565 -1.6532187 -1.8827192 0.2263881 2.154492 -1.1689384 -7.557037 1.0804341 13.586745 -1.6987487 6.6143293 -0.81851166 9.686281 4.8923254 -8.318031 -1.5183201 -2.5144174 -2.0068939 1.2256609 -3.456892 5.726 8.9212885 -10.078248 -1.3644952 -0.7935028 1.0307815 12.300988 1.9582106 -2.855668 -4.5448 8.677585 2.4302726 11.383073 -0.0807621 -17.122213 0.72371054 3.9125104 -14.666515 13.419328 9.932209 -1.6783776 9.56942 3.5917237 1.9495205 -9.684159 8.672447 13.689014 2.35802 12.259447 -0.6247767 11.563868 7.446618 -0.09953564 -0.74140304 -1.9266133 5.2101254 15.346399 -8.497327 0.07456474 16.177727 -8.435736 1.8114388 8.364496 4.4629602 -12.475628 -3.7089763 1.0910234 6.012429 10.415902 11.6568575 10.162127 -2.4283197 -7.174173 4.3735 -11.349746 -1.5573958 4.404077 -7.3191695 15.018971 3.7331388 -12.679975 -0.13633205 8.388679 11.341861 5.4908547 -3.8753996 -3.5204363 -3.2948692 13.421967 6.7032375 8.801025 -1.2201145 -6.2080326 3.634368 -6.1461196 -2.9162717 -0.25483525 -1.5902838 3.053683 -3.120913 2.4295454 -1.4458649 3.7220275 10.801549 3.3634481 1.5742073 -5.0240293 2.235448 4.3217177 -1.9591422 -6.0943284 0.17396098 -9.038852 -4.4536314 7.528151 12.013508 6.7471576 4.1938553 -1.6267736 1.9967172 6.364138 10.736102 -0.0131727755 -3.0631127 -5.3657227 0.09110838 -6.025605 1.6901547 -0.48688674 3.697483 10.868065 0.42114815 -4.989526 -3.908189 -1.933192 5.0502267 -3.4622922 -9.27332 -3.7753158 -1.4606053 0.42547065 -0.101811744 -0.91459846 7.004392 0.97019345 -0.32761383 0.18251303 -1.9718021 10.3017845 -5.571327 -4.5218945 -3.723662 2.4517152 -0.5459788 -0.055245847 -5.358054 9.698152 -0.20938993 0.005071774 -1.2156222 1.7912872 -2.355702 2.452587 1.0617102 1.6388654 1.5285325 3.365104 7.351067 -1.6834658 -9.95157 -2.9936552 1.0759711 -1.175079 -0.9762373 2.3531609 -3.1873722 6.4248214 -4.250724 1.291358 0.41446495 4.4248633 -3.0940173 -0.055193856 5.0317216 7.447928 -6.7717423 12.287354 7.8667984 1.502953 -11.794272 2.2712345 5.1874657 7.147849 -7.6868825 -7.9443336 -1.1917096 6.732108 -7.8141055 -0.050789952 -6.1759667 2.627205 -0.61411226 6.341665 -1.029291 6.552166 -4.9096074 4.25673 -5.5878 -7.3534293 3.9783926 5.011989 5.9482555	Alpha-D-ribose 1-methylphosphonate 5-triphosphate(5-) is an organophosphate oxoanion obtained by deprotonation of the triphosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-).
50901244	0.436602 3.2596219 -0.07984464 -4.7736425 0.22359332 -6.392365 -4.017399 2.0460799 -3.422416 2.203809 9.009021 -7.59713 3.5030756 4.3403263 3.3835897 -1.0919065 2.1095924 0.030581899 -8.79681 3.491553 -3.8287785 -4.141355 1.3597083 -6.622569 -0.8598523 -0.5586409 2.06034 8.680808 -3.1902921 -4.0752625 0.20263866 -2.4842243 -0.043145735 3.6240094 4.563067 3.3623004 1.1707608 3.2813694 0.6052012 1.178672 -1.3789742 -0.3842867 -0.45526397 -5.4743814 -1.8561867 -1.0951078 3.699036 -1.4905503 1.0655422 4.8742914 5.615941 1.0125694 0.7204294 2.3186152 -0.2880379 -0.6455826 -2.4101837 -1.0234507 -0.52865684 -1.4753568 -2.553262 -2.6873064 0.50315976 4.4388547 -0.68604565 1.4465716 1.5366659 0.11082426 1.1964102 0.107475504 2.3341208 0.66038454 -4.301457 1.3270947 -3.133069 -2.5495784 -5.8711014 6.8475227 4.8328857 5.8522615 -0.9478158 -1.6678756 -1.0611444 1.8960239 1.0233546 -2.3436117 -1.7397038 -1.2394539 7.9308844 -3.186937 -0.42823777 -3.0275617 1.2086092 1.0177824 0.49138725 0.59161556 1.6668398 -0.41656366 -3.555172 1.0137736 2.513984 -2.7580194 -4.50532 -1.0887775 0.018665105 2.0290718 -0.8538134 -3.227311 0.668087 0.98229617 -2.9807909 -2.4699552 -4.949656 -1.8798488 4.0715322 -1.4291638 0.12101427 2.71668 1.9327872 5.0418897 4.347304 -0.45277458 -1.8037987 -1.627397 4.2616606 -7.0774403 5.4285536 6.225461 -2.739654 1.8384227 3.4256542 -1.2848396 -7.1554613 0.8570256 5.375765 2.7544713 -1.2503967 -2.0760434 5.951142 4.4031634 -2.0489504 0.43829927 -1.563025 2.1267014 6.8183804 -8.977098 -2.0500503 2.4342496 -3.530616 0.7202767 3.0936317 -1.8093607 -8.987994 3.3054638 -0.91684353 0.9234029 2.523113 2.583711 3.280666 -5.0307274 -3.7977362 0.91016227 -0.17060597 -3.8704882 5.33411 -1.4136376 7.2106814 5.312904 -2.8874257 -1.2573273 0.24202256 5.6501546 2.219934 1.4490982 -0.3255584 -1.2434278 5.1419463 1.5678014 -5.100583 -1.9337978 3.3388598 -1.8173167 -6.8343306 -1.3295296 3.1648414 -0.30684263 -4.758735 1.3216842 -0.85782945 2.3147743 3.909922 3.7695353 1.4530312 -0.5612054 -1.7314502 0.43134248 5.449247 -0.34830743 1.0535223 0.49308017 0.1353869 -3.1828046 2.15091 2.8902807 -0.70148087 -1.528503 0.580587 -2.5096424 3.9231212 0.7846184 -2.1233182 1.9454874 1.5638707 -2.3833694 1.6853015 0.69412696 -1.3661928 -0.13360927 1.5354055 -2.0830731 0.5386492 -0.60777736 -5.761575 1.174168 -6.3953295 1.4717956 0.36111656 0.4819117 -1.0947622 -0.4772767 4.041078 6.3056583 -0.1894752 -3.3226466 -0.9324305 -0.70451367 0.7822852 -0.6534655 -2.6476896 -2.32198 -0.63820654 -0.915715 0.14823398 -0.58286005 1.8820995 0.29114425 -0.8056004 -0.3441085 -2.880703 1.9436669 2.399321 3.8881454 0.24782726 1.0194997 -1.2955123 -1.1768538 2.9350839 -3.1336555 -0.28841949 -2.5205326 1.1449337 -3.7578819 -4.3491592 -0.12617308 -1.9272174 2.4734457 2.2302675 0.30045694 2.186852 1.1626815 1.1780044 -3.8940313 0.32708046 5.5699363 3.6123273 0.5178313 2.1150224 3.434306 2.7513008 -0.69220424 -6.303114 -1.268735 -2.5007675 4.080456 3.8887734 -0.5223415 2.4559267 -1.9661343 3.443505 2.0837035 1.889423 1.5588909 4.101685 -2.5121305 0.8399104 -6.125657 1.2140139 -1.052511 1.5699483 2.9290602	(S)-1'-methylbutyl caffeate is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with 2-pentanol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has a role as a plant metabolite and an antileishmanial agent. It derives from a pentan-2-ol.
14029652	1.4078068 2.410035 0.017076157 -4.774917 0.5074613 -3.1686761 -2.0150084 3.7870126 -5.4015903 2.951872 4.609197 -7.3210955 1.2860405 -0.7213409 -1.4260722 -3.2480326 -1.20858 3.0301893 -7.038392 -0.5303679 -4.647416 -2.5888345 -0.11106625 -8.454925 -2.7534912 4.4455314 0.6850413 6.889146 -4.1215706 -3.432098 0.7599168 -3.509372 -1.4145051 4.3211603 6.0658793 5.2295365 -3.2935288 8.174515 -1.9900793 5.202507 -0.78206474 -6.880467 -0.7235186 -1.4935613 -6.821463 -0.13313961 -1.0046247 1.4318599 -0.26828194 4.740147 5.1966267 2.5061724 3.735155 3.4684346 2.664228 -4.5794296 0.7169787 -1.4307301 0.4246738 -2.1194034 -1.77772 -7.6795354 1.2249998 9.244721 3.734466 1.6840602 0.23715602 -0.048063457 2.4458454 -2.678147 -0.07553178 -0.88836193 -3.435931 3.6276677 -1.5416344 0.4298526 -0.92726624 4.680489 1.00754 2.1678383 -5.3279114 -0.5711339 0.66117966 5.644225 1.2669767 -1.3780744 2.157917 0.8395156 9.069992 -3.8437705 1.584373 4.4104614 3.4917524 -1.0928739 0.2203688 0.19536865 0.34780392 0.24943686 3.0474265 5.1417785 3.5569687 3.0777268 -3.3551438 -0.5904901 -5.794674 3.8947291 0.35449797 1.725745 2.189807 5.5233874 -4.346678 2.9139163 -6.166737 -1.2798178 0.4230593 -0.75656533 -0.880467 3.7172494 4.2196712 6.999451 7.716208 3.13255 -4.073653 -0.30354694 1.8942926 -10.010663 5.4478283 7.3748107 0.47506976 2.6339388 8.983692 -4.85142 -3.024687 2.6021798 3.326449 -2.3736627 3.121837 1.90145 8.918232 -0.92854595 -4.459412 0.8456676 -0.0960775 3.8147984 6.767762 -10.22029 -3.4490995 6.6228456 -4.962336 0.020771444 1.2959387 -0.95182586 -5.278425 2.7098606 -2.4309561 1.2312995 3.0529583 6.3462906 8.786087 -0.049544726 -5.9163475 2.8911521 -2.8636155 -5.5137177 5.136049 1.1310204 3.162517 6.436385 -2.87769 3.8020585 1.8338355 7.5637608 -1.7996783 0.94935584 -2.5096867 -1.0411624 8.749788 3.3013933 -8.884224 -10.457705 1.3162185 1.3405372 -3.228366 0.8047729 5.1383295 3.1335852 -2.037643 0.5257824 4.101146 6.4232454 1.6012642 9.053012 -1.90925 -1.0678185 -0.033882678 0.6384836 0.7473805 4.4073763 3.8677087 1.5888478 -4.1302915 -0.56607395 2.2200818 2.5874543 1.3393805 -4.5617824 0.78368807 0.20043845 1.3395689 0.32073307 -3.0151732 -0.7905812 3.674787 -6.409563 -0.34720618 -1.408809 -3.6331723 -1.0907807 5.0537386 -2.9059541 -3.181017 3.8547413 -3.6411707 2.8045936 -11.572356 2.3305504 -3.748496 -0.19992483 -5.0898314 5.9618034 -0.30010897 1.4211019 -3.3176253 -3.0304396 1.8377298 -0.25014627 6.4602427 -0.6362114 -2.4960778 0.26102686 -2.3982766 -1.7998737 3.3928044 -1.6996084 2.1194556 3.1163726 0.95418495 -1.736061 -3.4749146 4.8536215 3.4333465 -0.96431464 -0.14393525 2.2617817 0.84228706 -2.7186797 3.8044534 -4.049185 -4.152072 -1.6526387 1.0703356 -3.283029 -1.2138951 -3.3858614 3.3718064 1.039562 1.5687687 -4.248129 5.2776556 -1.2680022 -3.2735367 -4.359342 -0.19077417 1.3386694 0.33553645 6.2418056 -1.4996058 -1.1147673 5.6862173 -3.3233173 -5.432398 -0.24698293 -2.7646391 -0.022203445 6.3320947 3.0206978 0.34490943 -0.3099122 4.283726 4.7131896 5.261564 2.421442 3.8451169 -1.0070432 1.1139568 -5.063609 2.8645933 -0.102666914 2.184292 3.045102	2-methylpentadecanal is a 2-methyl-branched fatty aldehyde that is pentadecanal in which a hydrogen at position 2 has been replaced by a methyl group. It is a 2-methyl-branched fatty aldehyde and a saturated fatty aldehyde. It derives from a pentadecanal.
91870181	7.312673 11.429235 5.5372396 -18.189991 4.0143476 -11.545298 -8.578483 14.578516 -13.701622 8.867294 14.974506 -18.788076 5.1666946 -9.891248 -5.266156 -10.818044 -1.8444204 16.394821 -22.167154 -3.2148294 -11.754887 -6.358553 2.9844682 -31.740387 -6.011737 17.819822 0.740771 21.695581 -15.706683 -13.785208 2.7995932 -13.252117 -3.8652704 13.755233 17.375452 13.742311 -12.724481 34.8686 -4.406999 18.487272 -5.9505787 -21.906809 -2.0542555 -7.922134 -25.252048 -0.95893854 -7.1666455 9.661195 -2.5766199 16.206188 18.735676 10.304937 14.53252 14.269959 11.831757 -18.777716 3.9715486 -4.505075 0.8808473 -7.020962 -5.491531 -27.171228 1.1909664 31.926699 15.354527 2.3259828 -1.30401 -4.1174064 11.875757 -4.8525963 -0.75181174 -4.7328424 -12.49142 15.650569 -5.979538 1.217922 -4.0437675 15.956175 4.281405 4.5413613 -17.119322 -3.887646 0.9734195 18.187334 5.9659414 -0.06956744 8.488797 9.288377 30.965778 -17.21982 7.662406 16.642483 15.36313 -2.6812139 1.4039748 -3.669773 6.0262184 -1.612097 15.546928 18.336754 13.502041 11.036779 -12.2932 -1.6173372 -24.871538 13.338824 5.3596277 1.250965 8.485328 23.724245 -10.356919 13.928326 -21.64578 -4.163528 1.7886344 0.3712831 -5.318578 10.205492 15.764399 22.63937 29.672564 8.242838 -14.72776 -2.6191356 11.024399 -38.860695 18.532232 27.929743 4.9389563 17.900013 29.474783 -18.496864 -9.790671 11.689169 18.485195 -5.7918816 10.9361515 8.991625 33.0722 0.659379 -17.649168 2.8325193 -0.37971556 11.234863 27.53662 -39.331104 -12.498143 27.167704 -21.119312 3.6470156 7.635725 0.52467036 -17.07504 6.8386574 -13.708192 9.709977 15.07996 27.146042 38.92196 -2.8800864 -27.719685 6.016701 -14.536579 -19.31414 19.445545 2.7785757 15.124422 25.116562 -13.627825 19.68135 12.301007 22.130394 -5.0607386 4.1756887 -6.581757 -1.7548236 34.69257 12.667763 -31.89756 -32.220726 4.074837 3.8333962 -12.130786 4.1608768 18.151752 12.0356455 -5.9825516 2.8643851 13.181319 22.732143 4.7899404 33.589485 -6.178799 -1.3772049 -0.9107121 2.0497608 4.4702926 18.855646 13.262127 5.3443737 -18.71118 -2.3047063 8.462236 9.31068 4.4779887 -19.26039 2.9286005 1.3202602 0.13634627 2.9758613 -12.960587 -2.288562 14.989237 -24.61846 1.3113942 -2.853549 -17.08913 -6.6312046 24.207388 -8.185482 -8.962195 17.205076 -15.524008 13.034845 -47.383045 7.476249 -13.108357 1.4748039 -17.397825 18.043486 2.8384283 5.759982 -14.293594 -14.701594 2.9716372 3.5074089 31.269861 0.04735552 -12.1615 1.6287415 -2.7254848 -6.9606533 9.075869 -6.4823956 6.937905 8.400333 7.1023464 -5.593432 -10.01054 20.759785 15.701294 -3.5116968 -4.276274 2.6164777 4.752514 -7.97602 16.380802 -19.246979 -17.13993 -11.237848 5.54505 -15.204395 -1.3661101 -12.236833 15.551949 -0.6790385 0.19268936 -16.620249 19.269619 -8.730751 -14.050855 -10.462722 5.044684 7.5471096 1.6883506 30.14328 -11.44464 -11.874159 19.560625 -10.766921 -14.03447 -1.7790631 -8.680571 -6.187209 21.898348 12.935051 5.6030016 -6.1136465 16.25072 14.809098 22.130417 7.2987046 16.30477 -0.28343394 11.201488 -17.844677 15.11201 -1.7824844 9.974017 13.771986	1-palmitoyl-2-oleoyl-3-stearoyl-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specifed as palmitoyl, oleoyl and stearoyl respectively. It derives from an octadecanoic acid, an oleic acid and a hexadecanoic acid.
90658757	10.533723 25.572836 0.45717794 -6.604733 1.8881688 -30.623798 -7.744431 12.792872 7.6512313 20.56635 21.149038 -19.891783 -1.6231517 19.870968 7.920803 -6.0034103 16.648483 -3.336205 -40.181858 21.356934 -26.493723 -25.569208 -27.797335 -15.372756 -24.355139 8.325204 3.921435 31.819736 -6.755924 -19.15483 0.005331591 2.5341113 2.5994747 20.179287 27.358646 8.556355 2.8990135 20.756796 -4.1327467 4.6193075 -17.643843 4.1590533 5.2624245 -8.934773 -18.424257 -3.7501373 11.743069 -3.800527 -5.2309813 13.473095 24.996946 -4.1925306 15.14235 9.26488 20.219193 2.3469574 3.984788 4.4181986 -9.576219 -12.048798 9.3652115 -17.1059 7.3287196 22.710855 -9.916083 -1.8491032 9.086435 7.92189 7.434255 1.8478438 -3.0516276 10.601827 -24.618376 7.014866 4.8800645 -4.000471 -20.214575 17.503042 9.990158 11.896923 -10.413147 -12.134862 -2.241707 16.22817 4.7401404 -10.582191 15.801099 2.6085322 28.104284 -15.333418 -0.75457054 -5.2892265 3.5660703 7.31115 -9.785479 6.465791 12.641063 -2.8988028 0.6943403 0.83186513 9.503527 -1.9930108 -20.125376 -2.0362175 4.956621 -1.1332189 -6.7939663 -8.575099 0.20247683 29.082474 -25.53802 -3.853193 -7.2767797 -1.9287701 19.942204 -7.12562 -3.4556875 0.4551726 16.744503 19.220285 18.105911 1.233362 -28.637861 -4.2443886 17.848509 -29.360271 37.720116 18.98062 -8.137088 28.37446 17.002028 3.8239703 -26.685387 19.92071 33.64024 4.0582485 12.867886 4.7104297 33.66164 23.248928 -6.545811 -4.6404524 4.4021106 21.982552 25.325184 -25.766281 -11.974968 28.53424 -25.342682 3.4819176 12.083063 -3.0466876 -28.64027 5.488461 -2.6673565 3.0850224 25.15749 22.3904 26.639473 -15.339072 -17.992086 3.7327638 -28.785564 -13.55073 -3.7193675 -14.735356 36.360806 11.342087 -19.103542 -5.6717887 3.8768604 13.250092 14.599128 -4.6734905 -0.5262557 -10.202499 22.50905 17.203957 -3.7334058 -0.34491447 0.46169794 3.7445736 -14.402455 -3.1059508 20.409641 1.8738701 -4.5736737 -2.720319 4.741299 0.64094824 23.349482 16.670616 11.195274 -12.155958 -3.7253785 8.646157 10.547737 -3.6195343 -1.866028 -0.41418916 -5.1990075 -11.177616 18.204031 21.737461 7.5258546 10.939481 5.845731 -4.1986055 13.219724 18.437252 4.888754 3.0097082 -3.909388 -0.59916157 4.607467 15.154343 -4.9951715 3.5601425 10.044606 0.88746846 2.1980476 -14.864979 -12.015352 8.652542 -14.099155 -16.526651 -7.3123097 3.143657 0.9110882 1.6048037 -0.4611041 11.674351 -2.1063726 -7.1024904 2.111132 5.1124606 19.943186 -3.6257818 -3.0750122 -13.293506 0.20504308 -1.1985918 -6.7413855 -1.7513506 5.5130854 -5.2529035 1.36621 -3.4677827 -5.6204014 -7.3054 17.755922 9.428379 3.1495223 3.1223803 -4.469997 15.179367 9.495961 -21.900784 -1.7515526 -0.12958723 -9.834443 -7.8348827 -9.407551 -1.2948157 -0.7098216 -8.281011 9.9765625 0.77785915 12.321451 -7.8974576 -1.7630043 5.322502 8.309684 5.29649 29.79417 2.438932 -5.044319 -15.210232 -3.6447487 -5.6685977 -7.760645 -9.923437 -6.4688077 3.0423553 12.16812 -17.813042 -10.874274 -7.153595 17.066294 -2.9441884 15.2509775 -6.1857896 24.885109 -6.324283 -1.3114347 -26.097456 -0.59963995 5.2959743 7.0993276 11.786783	3,22-dioxochol-4-en-24-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,22-dioxochol-4-en-24-oic acid. It is a conjugate acid of a 3,22-dioxochol-4-en-24-oyl-CoA(4-).
92418	-2.985413 7.2006717 -2.114068 -5.178445 2.5399399 -8.201125 -8.571978 2.7995918 -2.831814 -0.0009936765 8.010855 -8.347522 1.8885132 8.639444 3.31733 -1.0510284 -0.70532787 0.2806083 -13.325961 6.2607417 -7.8204246 -2.1721568 0.007926809 -8.900948 -3.1515465 -0.98150206 -1.5260246 8.690763 -2.6858368 -4.27206 0.54471654 -0.85544044 4.5166516 5.9668865 0.43108454 5.421502 2.8661191 2.8604496 1.5953887 -0.89215225 -3.180371 3.940546 -0.96418303 -5.624601 -2.8805337 -5.6146693 8.759289 -4.8444395 -0.20929387 4.6715665 8.034717 1.458431 4.0517793 3.5845613 0.94922936 -0.5128096 -3.4342241 -3.4609535 -6.1593857 -1.0927033 -3.0416925 -0.88563216 -0.37028384 4.1724486 -2.1152177 1.3840616 0.90534544 -0.12051888 0.20841824 3.7542555 0.49340096 4.1941915 -2.5853703 0.7733716 -4.834724 0.77685356 -6.5228157 6.852475 6.671308 8.143295 2.4768348 -3.8639157 1.5953425 -0.799154 -2.4551477 -1.556661 -0.4637938 0.96606934 9.906667 -2.2403216 -4.5641456 -9.376056 -0.14365736 2.6317182 2.1424353 2.0726962 1.3057183 -0.10550417 -6.5358 1.3423705 -1.0732582 -3.2659497 -5.909622 -2.774105 2.3039634 0.78668046 -0.043595165 -4.426374 -0.29533347 4.3642426 -2.8825083 -6.700587 -5.7675467 -3.1273458 5.781204 -3.7677863 4.2938876 3.9216979 1.955974 4.8783426 3.494611 -3.465254 -7.738884 -3.1260092 9.110366 -6.390417 10.071471 6.80246 -0.5788929 0.09251639 5.4351926 0.2384447 -9.935999 3.886034 8.4626045 5.2434096 -2.746274 -4.8515954 4.6944947 4.742093 -2.369593 -0.80219275 -0.71908975 4.1551094 11.071447 -9.881626 -2.561516 3.0606153 -7.6969004 1.5689986 8.624139 -3.365274 -12.265583 1.7379439 0.36047867 0.0026858598 5.1507874 1.2933658 2.002384 -7.844019 -0.758364 -1.3059473 -5.8147216 -3.2530906 5.009289 -6.163631 12.959133 5.1096473 -3.5909786 -2.7487383 -0.2638554 -2.1249242 8.338385 -2.3836825 3.9726405 -5.6957326 5.66771 -1.9127283 -5.3566804 -0.22004718 6.3616185 -0.2688889 -4.7338324 -1.7716091 7.01453 0.7000568 -7.9368477 3.8285115 -1.9835608 -0.12509933 11.796372 -1.8126756 -0.6032871 -4.0389924 -4.487382 -4.0286193 1.5328745 -1.8719853 -0.7691846 -2.872345 1.9834096 -7.813639 2.6147456 3.4025128 0.17807184 2.592651 -1.0794219 -1.2221155 8.3425865 3.7793038 -3.2236016 6.736647 3.1393683 5.6358128 6.10018 4.9403687 -3.864284 5.3178315 0.21776365 -2.4633195 3.9105685 -12.980737 -9.771308 -2.8181756 -8.869042 0.72590315 7.284095 -4.7239733 1.9136006 -2.6209722 1.7519829 11.946317 1.1941098 -5.0396953 -2.249629 1.2532973 -0.1773358 1.3704525 0.40712792 1.6528285 0.9612528 -5.1226892 -1.391758 0.20002747 -0.33207107 -2.3429835 4.609477 0.04623446 -5.1991634 1.6226743 1.081788 5.429356 6.336852 -1.7368025 -7.3790245 0.33246863 2.9885445 -4.9488554 1.5639536 -5.0091662 -2.2758994 -1.7586123 -5.7112136 4.733045 -6.71459 -0.438736 -3.2629921 1.2443428 0.58055294 3.3854933 3.527971 -3.0596209 1.5561825 8.495448 14.776382 -5.6223516 4.6952767 4.1465087 0.2529367 -0.50423527 -7.055965 -9.027052 -5.092869 8.333613 4.061718 -1.4741344 4.4855795 -3.236578 3.2743416 -3.0742009 2.8379626 2.127657 7.048149 -6.1051354 2.0158172 -4.15923 -0.6949373 2.502445 0.12261027 3.629298	(S)-quizalofop is a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has S configuration. It is the (inactive) enantiomer of the herbicide quizalofop-P. It is an enantiomer of a quizalofop-P.
11498742	3.448461 5.3457856 -3.0559242 -4.0901947 -0.4459158 -0.12370226 -8.24962 3.6525743 -2.6558022 1.8465462 7.10267 -8.45554 -0.70113564 12.536427 1.618139 -2.942866 7.433673 2.0539658 -7.8309946 4.305666 -4.1359553 -2.0688133 -3.3449643 -5.5189943 -0.2824347 -1.075635 0.03616364 9.656854 -4.0775204 -3.1078207 2.0551069 -0.8901314 1.507319 6.2131953 2.4300637 2.486698 2.1545093 4.5136614 -1.7591636 -3.1640344 -2.5656722 -1.3786826 3.4447021 -4.835141 -1.3225133 -0.71552855 6.9868956 -5.7749743 2.362697 2.7802618 4.561096 -1.743487 3.5956776 3.3615797 -2.7991424 1.1581594 -3.051738 -3.492115 -5.224874 -2.6037877 0.85710263 -3.4568326 -1.1478584 5.7202997 0.5161738 -0.2675887 -0.56417763 1.951349 -0.91819453 3.5878701 0.69936156 -3.0386646 -1.3727356 -2.6732774 -0.5326034 -1.7586912 -1.2410951 10.988641 9.946403 7.0188985 -1.3492965 -3.665536 1.0215309 3.19104 0.7032883 -2.33804 1.4960258 -1.7864697 11.79234 -6.019333 -2.4316328 -0.7137411 -1.2987186 -1.8922096 -2.3681924 5.3601346 -1.4133368 2.063545 -3.2071533 2.6402824 -0.48612857 -8.196892 -7.8262167 -0.42494875 2.6366 2.3585443 1.5196314 -3.2000446 -0.12186757 2.7734306 -2.6929514 -0.99187684 -1.9260955 -2.1295712 7.2293224 -3.8118973 0.6123639 0.13328047 2.9834695 7.237037 3.515925 -0.4563768 -4.7392106 0.54553735 5.813799 -6.878185 7.4667616 3.6899183 0.66202277 5.4000983 5.293018 -0.337529 -11.07474 3.9428432 9.749202 3.5052795 3.4566727 0.4189622 4.622301 7.9754944 -3.427693 -0.6152601 -1.4372978 2.9210417 5.4899316 -4.3140035 -4.3573384 5.107836 -6.8503876 1.2869885 4.560615 -2.7214956 -10.514538 1.0464685 -3.7464862 -0.7439892 4.0113435 3.1974368 2.5536585 -4.720909 -4.0895567 -0.9867213 -8.225713 -4.392883 3.6301877 -5.607909 9.197639 5.7522726 -2.5895708 -1.8152838 -0.8865812 1.1535832 6.083846 -1.9464389 0.1559774 -1.0934306 2.3098507 3.5630493 -2.7344563 1.9211828 4.8086867 1.7844913 -3.6720994 -1.7671114 4.4507766 -1.8465598 -4.0299206 4.9149957 -0.0003620945 2.9035819 4.9305515 0.73358166 -0.08996191 0.4843266 -4.0582113 -1.6408781 -0.90965986 -2.7775347 -0.3126841 1.2948449 3.8788161 -5.629793 0.73663634 2.1967633 -0.8246281 3.4006934 1.7852077 -3.1980066 3.501533 4.3107004 0.2965533 4.998248 1.7766644 1.3771805 3.6053257 -0.22001982 0.78382695 -0.5821776 -4.0744405 -1.0041285 2.735097 -7.1469064 -5.829688 -2.4553733 -6.1024137 -2.6991687 3.8801851 -5.8436394 1.7582978 -4.724996 1.9638741 3.9341702 3.469745 -2.8894753 0.21802355 2.173494 -0.6400697 1.6869977 2.295286 -0.8923219 1.0952212 -7.9882445 -6.1121945 0.3012198 -1.3189199 -2.302018 4.894032 1.8768002 -4.750679 0.45605534 4.683383 5.2349715 6.7775555 -0.86184335 -3.704452 -1.1421484 4.032853 -3.8349266 -0.294781 -9.470326 0.64068365 -3.8526435 -7.131181 4.1644096 -5.431195 0.27053392 -1.8117276 -0.8740044 2.1119165 5.754846 2.0623577 -2.354499 0.8578923 6.508639 9.641484 -5.2146425 1.0724269 2.2154212 -2.2507987 -3.1566525 -9.757222 -4.340555 -5.728988 6.6391764 5.2211375 -4.857315 2.2240193 -1.463103 4.697061 0.19831195 1.5244095 -0.3710184 9.243232 -3.7674236 1.9237642 -7.5126 1.1931059 1.3524224 -0.88559604 5.0731835	Pinoxaden acid is an organic hydroxy compound resulting from the hydrolysis of the the pivalate ester group of the proherbicide pinoxaden. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, an environmental contaminant, a xenobiotic and a herbicide. It is a pyrazolooxadiazepine, an organic hydroxy compound and a member of benzenes.
11355423	9.513962 37.62903 12.218546 -30.65145 4.3486204 -54.560005 -5.7321296 25.957333 -3.877323 19.739658 24.263058 -41.115696 -8.9827795 -6.4218807 -3.464409 -15.885355 6.837672 11.200433 -73.33067 24.34057 -36.035236 -47.238686 -18.84398 -56.842026 -23.551039 30.453888 10.45456 45.750267 -22.466167 -32.744114 9.62804 -27.718508 -5.058155 39.090706 51.671745 23.86353 -24.616653 72.380936 -9.185467 28.131384 -32.631035 -16.500597 -0.005094327 -12.405633 -50.570374 -5.0962057 -11.034155 22.895552 -10.472152 55.32604 44.698826 10.285566 34.67152 25.48729 39.298862 -23.103926 5.3870234 14.1043625 -8.031563 -17.930532 5.6285543 -56.716816 13.921055 69.96682 10.34805 3.358488 10.848376 -1.4058828 19.292967 -13.317209 -2.9427686 3.4585855 -43.99875 32.33699 -7.216111 -2.6961665 -31.234053 42.70293 5.7200227 17.437492 -46.16326 -21.878546 -5.99361 31.146101 19.104584 -14.071565 30.214724 19.207985 64.7405 -25.020077 8.9054 22.189423 17.732843 5.5927124 -2.8545794 -0.5696485 25.80856 -4.7324657 18.229586 17.262352 40.0451 16.962334 -44.29038 -11.290634 -22.068121 21.71899 -0.141914 4.79117 11.676946 51.80113 -33.707714 22.61787 -27.607702 -4.5413837 31.350277 -15.11416 -13.792287 24.688923 41.506336 42.90926 52.78267 19.764107 -53.154022 -11.00772 27.227943 -79.34702 55.66044 61.65865 -13.503147 38.181957 47.20917 -12.439286 -45.728477 47.57799 66.28062 -8.788139 23.918327 8.733953 83.24592 19.933365 -34.91083 1.2775223 0.5544845 28.954855 77.43605 -77.02611 -27.531164 68.22893 -45.59407 11.661778 23.198145 10.65728 -48.001278 14.944889 -16.21996 26.909868 59.75534 62.214497 85.99504 -12.375711 -67.034325 5.1859756 -42.344437 -29.419538 30.999718 -7.124227 74.1744 43.033108 -42.438114 26.534956 29.56326 53.294704 11.919808 -0.10368459 -17.57384 -0.51914084 83.19204 45.96111 -51.4913 -53.766186 -7.3821173 2.8872821 -38.796856 11.572016 35.258167 17.338589 -7.7960625 -4.464488 31.954048 33.454086 26.411522 63.429016 -1.3048482 4.056973 -0.41343448 16.446844 18.305897 27.819702 19.769201 7.308509 -32.28725 -6.770906 27.572767 37.698418 20.520937 -26.766544 7.464899 0.36606157 6.4472136 25.396444 -5.792159 -8.591015 6.8588114 -35.946682 -4.207044 9.184908 -35.12056 -9.232923 47.243496 -18.464762 -17.492718 24.017538 -24.283823 39.880863 -82.695946 -7.074512 -36.10581 16.44964 -23.804811 36.769268 5.944109 17.36326 -20.337383 -21.833769 6.613504 3.5428188 62.526665 1.1543099 -42.41055 -12.544973 -3.6416168 -9.5097275 11.42165 -13.191105 32.812565 7.4793673 5.7228346 -21.249546 -22.81719 20.277452 34.761124 3.7486742 -15.393909 15.287602 11.016748 3.5535185 26.1194 -50.997562 -30.230421 -6.4324603 -5.386133 -33.644386 4.8733745 -19.439272 31.393293 -7.4862823 13.622633 -18.38261 45.051796 -21.604765 -14.11194 -9.785463 6.7313137 7.3442564 34.112152 60.687325 -23.62468 -34.490448 33.535336 -7.307945 -19.5886 -8.2082615 -9.748432 -3.9675336 45.494865 -0.3885148 -0.6327159 -12.947831 37.48509 14.400993 44.66275 -10.688171 56.568604 -10.122698 14.5256815 -64.24827 12.012639 -8.879904 31.44811 34.5036	(Kdo)2-lipid A (E. coli) is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It has a role as an Escherichia coli metabolite. It derives from a lipid A (E. coli). It is a conjugate acid of a (Kdo)2-lipid A(6-) (E. coli).
70697898	6.279361 11.986538 -2.6815968 -7.6261134 -6.041865 -14.3226385 -11.754726 6.088795 3.3649182 11.036623 10.4792 -4.100339 -1.4267842 7.5649576 6.8138366 -4.1727924 16.436937 -0.57448363 -20.634867 6.522372 -2.7675636 -18.124979 -9.141001 -2.9010506 -8.3953495 -3.1363945 0.523126 18.299166 -2.0341222 -14.122906 1.1001115 -1.8054963 -1.003572 8.433672 12.328022 1.1155878 3.2290418 11.575701 -2.57556 -2.266028 -5.8571057 12.723962 11.0016985 -11.378048 -0.8318872 -12.140864 4.0525165 -2.5113783 -2.9226236 12.172166 14.789964 -6.664017 11.991431 1.8323027 8.149245 4.299408 -10.868281 -2.0605285 -7.5169454 3.0838547 10.102651 -8.241585 -3.2313254 16.47248 -6.9417806 2.2284 8.323434 2.0074327 7.9249816 -0.50245994 -8.151488 4.2787437 -10.83103 5.99838 -0.55507934 -2.4500253 -17.12786 15.151657 5.582605 13.697287 -5.0204606 -5.840525 2.8311713 6.6741633 -1.8222142 -7.291718 4.0225353 -4.7453504 17.363773 -4.492799 -1.368257 -5.0692244 -1.938715 5.585912 -1.9217316 2.3941152 6.4160976 3.0624297 -4.7681675 -9.599634 -3.0911176 -14.1578665 -11.77137 -5.8080835 10.825186 6.8281083 -2.9562209 -21.694641 -0.13473484 6.400966 -7.477958 0.43925598 -3.1875083 -3.0816045 16.795557 -8.320966 2.7430677 2.6884613 6.049046 12.287085 4.3293867 -2.115811 -4.0328584 -3.882106 13.77466 -20.239332 16.832422 6.818602 -1.8140295 12.642868 5.8358874 4.799313 -13.779985 14.794818 15.750178 6.3878355 -1.0635933 -4.57203 7.81261 17.18895 -3.8045943 -2.685803 -3.6751428 2.6325197 13.63852 -14.064898 -4.5407925 8.777403 -15.175177 -1.0688591 6.0284753 -0.7803407 -15.735249 2.7460885 5.6086893 -1.2571607 10.123183 6.2897916 12.615455 -12.7497635 -12.082438 1.1411278 -3.4228253 -6.6904874 -2.9624815 -0.5629814 23.694113 11.894662 -21.415037 -5.4907312 5.8579984 8.869722 4.800579 5.408696 -4.008113 -6.73005 5.3102403 13.544805 -5.490495 0.14756706 2.8097486 0.02134272 -17.39397 -1.5616031 0.92250973 -0.2536625 -11.82439 3.8661187 1.2509987 1.6033987 11.28895 -0.84158957 1.5541103 -0.0081267655 2.8452973 -5.378582 16.314457 1.1573296 -1.2906514 4.7735367 -5.167482 -8.353306 3.8911645 16.619534 3.4865978 5.0038247 8.817948 3.1881356 9.198538 11.310568 -0.24041057 0.67020017 -3.336334 -12.621752 3.2333443 5.1232886 -1.686285 0.55546045 3.138725 -0.13881052 5.1294346 -9.974872 -10.635911 -0.0030070245 -5.5647855 -4.156523 2.289009 3.0797036 7.5407667 3.5400887 7.5029798 9.900644 4.421475 -2.6954296 -4.3462667 4.4996085 1.8142675 2.1382391 -5.751508 -10.213564 -1.2806723 1.1789325 -10.367709 4.673199 -4.368536 -7.683078 1.7151693 3.2039142 -8.566388 -5.114874 6.0253863 5.6558585 -2.869551 -4.5945897 -3.158644 9.005323 1.0829864 -7.766252 1.781617 -2.8258023 -7.5363717 -0.87067467 -2.4310591 1.689704 -9.357389 -4.9158735 -8.432598 1.4162575 3.352448 1.8015707 0.9704634 -6.5727425 2.004594 11.814824 15.822838 -5.753743 -1.632006 2.4435406 -1.7642558 1.8877013 -17.262508 -8.261585 -3.210541 11.123179 1.6801808 -10.743126 -2.3268495 -6.160771 12.837953 1.85163 5.647406 -0.033174634 20.839785 3.0649939 -1.8936126 -18.353203 4.2186093 -4.423292 1.7167022 14.434619	Orbiculin I is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and furoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite and a NF-kappaB inhibitor. It is an acetate ester, a bridged compound, a dihydroagarofuran sesquiterpenoid, a cyclic ether and an organic heterotricyclic compound. It derives from a 3-furoic acid.
56927893	-3.5443583 5.6251316 -0.081210956 -3.0654438 -3.9985178 -20.60096 2.3612933 0.385651 10.431317 5.2462664 1.2633624 -2.3496625 -5.4851236 -0.51731217 3.0283976 -3.114331 4.9571514 -8.379104 -18.51703 9.27564 -4.684413 -15.863824 -9.843784 -6.443917 -6.2407646 -1.1273133 4.9177713 8.490718 -0.22798568 -6.5940347 1.6769727 -2.9325566 2.508264 10.062497 13.065244 3.3400917 -4.1385064 10.423446 5.714587 2.9792855 -7.04442 10.443297 -0.6541776 -2.0258257 -4.3192835 -2.7762454 -1.2987909 6.036778 -2.3265977 18.47466 9.296276 -3.3221245 8.850064 5.9640274 15.488267 0.5180652 -4.122006 8.53052 -3.7175825 -2.8452094 6.0888224 -5.960472 2.6149962 7.1892776 -11.772348 5.29408 8.695493 2.3074253 3.0698237 -2.7974212 2.4815218 5.7468615 -15.7438345 2.034162 -2.9247909 -8.032579 -21.523846 8.579924 2.9174132 6.416564 -13.920125 -8.944056 -6.033078 6.7714787 7.8760486 -7.0543547 3.438396 3.2560635 9.457546 -1.7197722 -3.6860933 0.8883604 -1.6546013 10.253885 -5.15571 -3.6208944 10.583871 0.024254188 -0.43750858 -6.3868623 9.563612 -4.1445084 -13.451217 -2.1110463 5.1488824 2.3831959 -6.6050396 -5.7703733 -0.260121 7.926994 -7.436688 3.1223714 -1.7325128 -0.417812 11.744377 -8.836263 -0.9719389 10.485186 9.245145 9.24461 5.1922226 2.5557752 -5.0209455 -6.3416667 8.422827 -17.64949 19.805943 10.424368 -10.490399 9.588121 2.7205021 5.883639 -16.620514 18.774004 19.927483 3.8375733 1.8572543 -1.5894713 21.54924 14.004274 -5.290885 -3.5295293 -0.44602072 6.4287014 20.555965 -15.917304 -5.721972 15.108801 -10.596018 0.320242 4.2513742 2.8776014 -9.93976 4.2237597 3.9110212 3.0267005 18.009241 8.693044 20.281553 -5.628647 -23.013084 0.9274097 -8.403184 -2.5484757 3.374312 -5.272216 26.489784 12.136111 -17.94681 -0.097309016 8.798147 13.011928 8.362801 3.8629577 -3.89622 -2.2910023 16.59699 18.14728 -6.292038 -4.9899354 -5.535813 0.7442517 -13.862301 1.5147095 0.7355706 -1.5600982 -3.9737644 -4.166587 3.958228 0.5489836 10.163557 6.0456614 6.759334 4.7590675 2.1244085 3.1213596 7.778278 2.1372738 2.229742 2.5696366 -4.805558 -2.787771 4.5639243 15.722501 1.804841 0.24214493 4.534455 3.1047587 2.3208861 8.049685 1.0993096 -4.0671434 -4.68804 -4.1384816 0.15701209 9.471971 -4.58706 -3.6468089 6.1626954 -0.4893343 -1.6748525 3.8968039 -7.380099 9.5071 -6.0069227 -5.8646193 -7.861763 8.13804 1.1383263 7.7164235 0.7315278 5.735434 -1.6512439 -1.5362988 0.090810485 5.3904924 7.140609 -2.094208 -13.858771 -6.2504835 -1.1939611 3.5193355 -1.056114 -2.4354897 4.098501 -2.43392 3.4147234 -4.349807 -5.5730953 -3.908354 5.8759446 3.3272007 -6.51272 5.3056736 2.0027025 6.8092985 1.5155796 -11.795777 -1.4002883 3.801704 -4.074747 -7.0578566 0.6891738 -3.0109305 -1.0962839 -1.5017385 3.751816 7.3497186 11.221834 -4.502658 0.34908265 -1.0484005 5.0793343 6.7204247 11.698069 7.513529 -4.9833746 -6.099742 5.264314 6.3594904 -6.231454 0.32827303 4.931038 1.8413529 7.4290934 -9.023566 -2.2655158 -2.2550642 10.235837 2.4249954 12.630435 -9.111797 16.138548 -4.0730133 0.92570376 -19.578583 -3.6648397 -5.273133 9.314542 4.4695807	3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc is an amino disaccharide that consists of two 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by a (1->4)-linkage. It is a carbohydrate acid derivative and an amino disaccharide.
444873	-0.25646603 2.5564167 0.24024504 -1.0980678 -2.7620819 -5.053077 0.23942634 1.8062689 -1.3228905 2.2568135 -0.015034765 -2.9253597 0.86809736 -2.7397208 -0.72082937 -1.545717 1.4331431 0.24811739 -4.229776 2.2216918 -1.0137943 -5.03576 -0.94752914 -4.9649343 -1.4027332 1.0460985 2.3355448 2.697626 -1.717214 -4.241151 -2.3327603 -1.7988315 1.1446362 3.11334 0.9753503 3.7403643 -0.42831892 3.6549642 1.6439496 6.120791 -2.724946 2.0294554 0.47907487 0.0051243603 -3.374873 1.6786468 0.0039592367 0.6808899 -2.3103137 1.606288 3.9457328 1.3982445 0.43531743 2.56215 2.8204172 1.2101203 0.24816047 -0.39289093 1.0902538 -0.7069859 0.5227009 -2.4919 0.55079186 1.5066478 -3.951351 2.4359367 2.2292926 0.96521294 1.4326701 1.262454 3.3637412 3.4465168 -3.9012578 -0.2229676 -1.1945788 -2.4832811 -3.848567 -0.6700733 0.8227153 2.4704082 -2.732927 -4.2069197 -0.91924405 2.3270845 2.8446658 -2.6955857 -1.9314765 2.0115073 0.3623497 0.1355519 -0.16938269 0.40758944 1.216633 3.8794677 -1.0688385 0.4233948 2.107001 -3.2891178 -2.8873408 -1.6685071 2.0232577 -0.96698534 -3.1959805 -2.8170984 -1.4114351 -1.5340657 -2.897699 -0.27578387 0.043792814 3.0558615 0.73271686 -1.1548693 -3.630097 -0.29601702 1.0285949 -0.2609456 2.099752 3.5239465 0.6105206 2.554609 -0.10221949 -0.6165845 -1.3837864 -2.1897705 -0.60047406 -1.4318968 4.5408235 4.1089454 -1.3907505 1.4794564 2.5478547 0.7414394 -4.622462 2.57122 3.8318534 1.0347835 -0.3450788 0.13976362 7.269589 1.1274973 -0.35764506 -0.36986083 -1.7030009 3.5555444 4.8575306 -5.778683 -1.9300501 2.0710204 0.24489686 1.401626 0.39013302 -0.8547475 -2.9470077 -0.3767426 1.3302565 1.5913659 5.8862467 1.5976578 3.800952 -0.97787654 -6.032446 1.4780424 0.036498033 -2.4265897 -0.11758345 -3.677753 6.1077414 3.2232175 -3.7656546 0.4096686 -0.2816826 2.0534248 3.127002 0.4959558 0.33383077 0.081168845 5.094287 4.532258 -1.9093641 -3.6488736 3.1376734 -2.4540648 -4.985561 0.927423 1.4776399 0.8609258 -4.3373327 0.5049958 0.64819497 0.23202524 3.7457955 3.073188 3.3626664 -1.2127455 -1.8882992 1.216954 4.047275 1.7042751 0.8415112 -1.2998344 -5.370819 -0.8411418 0.24265915 3.133869 -1.6152308 -1.775771 3.1919043 0.6636086 2.9001114 2.8982213 1.6211257 0.9553612 1.5554258 -1.1469315 4.890148 -0.2769269 -3.967989 -2.5326047 4.070483 -0.043328073 -0.2719512 4.096336 -3.7545364 2.9314353 -4.834241 1.2576854 -1.0034488 3.6480913 -1.9191914 1.2202566 1.3923521 2.6229014 -3.5515988 -1.5614932 0.4277389 0.52538365 1.9302263 -1.5111582 -3.4436147 -1.5096729 0.74998724 1.2383741 -1.4349537 0.2517003 0.45179102 -4.737257 -0.6912609 0.1552787 -2.7552657 -0.6566182 4.4040112 1.3375702 -1.9277402 1.4186146 -1.1257524 -0.20908377 2.7313166 -1.4236298 0.7298678 -1.8709371 -0.07970968 -5.472264 -0.38007027 -1.9485841 -1.3899146 0.727916 2.2704413 -0.005131226 1.1162132 -2.8501487 -1.787694 2.0494678 2.4864156 3.6788225 1.9323652 -0.3131223 -2.5865972 -1.8285841 -2.2968245 -0.42789757 -2.5382915 1.2989594 2.1511672 -1.914886 0.09035204 -1.2280779 1.6795299 0.7744775 0.869861 -0.18605116 5.3510976 -1.7978749 1.2001992 -1.405648 -0.30753496 -2.2751985 1.6700641 -0.7431217 4.225107 2.6585622	2,4-dioxopentanedioic acid is an oxodicarboxylic acid that is glutaric acid which is substituted by oxo groups at positions 2 and 4. It is an oxo dicarboxylic acid and a beta-diketone.
91828227	-4.4604206 14.598865 7.339658 -0.24147575 1.1325824 -38.408394 4.2236814 -2.3050299 24.07244 7.248896 -2.77073 -9.70521 -20.974428 18.077642 10.965792 -3.9607222 11.472169 -15.910719 -48.42909 21.79558 -11.530768 -28.506123 -20.17179 -7.99687 -18.869814 5.5069613 2.2053585 11.410339 4.1850405 -10.323467 4.571162 -2.30321 5.2438936 16.529587 35.22553 -2.0818472 -9.84687 18.955082 2.59174 -0.80634266 -22.82828 6.199891 -4.873802 1.5690202 -4.662462 -0.297105 -2.3810673 12.466823 -0.6428762 40.663834 12.550782 -6.0814123 19.096685 -0.44946444 29.427334 2.142429 -8.914106 18.352562 -7.7170296 -2.3301651 7.064654 -14.194198 0.20671773 11.192972 -10.570619 -1.6836705 6.8425307 9.742369 -2.3738065 -16.43499 0.48442158 8.423408 -18.006208 9.783531 1.6916901 -13.225237 -31.835623 22.879623 -2.1592455 5.171888 -16.981827 -12.692503 -9.008572 5.310339 9.486328 -3.1882792 17.502953 3.540687 13.375107 -7.5109177 -2.4298081 -1.8676776 -1.7270648 3.5264225 -2.7051604 -10.083956 14.90593 7.020308 2.2661924 -7.7393785 18.166317 -2.9804666 -25.29473 0.08523437 20.338251 9.844461 -0.673534 3.3324437 2.4674459 7.0440917 -13.868131 13.123299 10.024837 -4.66624 28.18395 -18.75983 -8.032439 8.938311 20.323551 14.178524 18.500504 6.708297 -22.08196 -7.1593933 10.549374 -38.431915 30.13505 13.7776165 -25.764418 14.223184 -1.5079696 5.901418 -21.90245 30.068707 41.5133 9.840145 11.031245 -6.943149 25.800228 26.517914 -16.89682 0.2387642 7.4897738 5.9995127 40.58431 -10.250879 -15.83554 29.385012 -24.810396 4.5915165 18.140633 8.177385 -17.381777 6.8301225 -1.7422583 11.708686 35.105827 17.55815 35.72139 -9.294502 -33.17132 3.8171172 -14.489706 0.17700227 10.496436 -3.880265 54.446976 13.993137 -19.204548 -1.5191069 15.931505 22.359144 13.698936 -4.2887726 -6.2395844 2.5670564 20.29 21.196045 -4.848508 -1.8638097 -22.48825 4.3903675 -19.129778 -0.90364665 1.1542051 -9.088446 6.82129 -15.924378 6.0891953 -2.8025942 11.2568035 10.585929 4.334624 13.81209 2.6697721 13.504635 2.533929 1.2690284 3.801122 4.1126437 4.0023932 -1.4434572 10.95076 25.815804 11.019358 -1.1188848 -6.819101 1.7227057 -0.72902393 15.739231 4.306472 -4.974698 -16.161358 -8.258875 -11.255828 15.293915 -1.8246138 1.9145532 7.6559114 -13.22663 -5.1684523 -5.2423286 1.5836961 17.599363 -6.9380507 -20.132341 -18.813787 4.1043444 11.113192 6.9452147 1.5390897 5.054615 7.433415 4.4965925 -6.215366 1.4741303 21.974245 -1.4258604 -26.15317 -12.047977 -8.503653 -4.208692 -2.8621876 -2.4832628 17.041737 5.948454 3.2826564 -13.836665 -3.8607254 -6.291681 6.2618227 6.012287 -13.837956 12.530902 14.487336 17.374727 -0.4392489 -28.370419 -12.927852 9.39824 -16.491398 -9.982623 4.7592278 -1.3526165 3.6510744 -7.389241 13.884044 8.610577 17.90503 -1.8766824 2.1197374 -0.08102822 0.72274894 0.40607223 29.21983 26.839008 -2.266442 -12.857762 13.016291 11.903874 1.9456803 -7.7261877 3.4235034 0.9740729 18.052925 -16.50501 -12.731703 -9.998522 23.73194 7.3445997 5.258882 -10.555411 32.807804 -2.9754114 7.5273466 -26.496542 -4.0191846 -8.68182 14.317001 6.2797766	Alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-Glcp is a branched pentasaccharide consisting of a trisaccharide chain of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with alpha-L-fucosyl residues attached by (1->2) and (1->3) linkages to the beta-D-galactose and beta-D-glucose residues respectively. It derives from an alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-Glcp.
11877126	2.6626482 1.9845834 0.7335296 -1.4659393 -2.6989915 -3.425313 -1.10034 -0.45404702 0.36398378 1.5597181 1.4152924 -0.7334948 -0.9580629 -0.2502528 -0.53737795 0.6523038 1.987972 -0.056707054 -0.58566564 2.8559906 -2.6721582 -2.1865056 -2.9093091 -2.5946758 -1.7436459 1.4455215 0.7456987 2.6206527 -0.11671051 -0.12361333 -0.33417505 -0.44772556 1.0779074 2.3569605 3.4371755 -0.3238045 -0.5266064 0.94445723 -0.06117791 1.9577956 -3.6907854 0.50604576 2.064278 1.1587131 1.413307 0.6020146 0.8616903 -0.9581854 -1.690009 1.0078048 2.6422448 -1.7584593 1.223163 1.0148787 1.9073842 1.8296545 0.5902102 1.7659487 -1.9385989 0.79481745 1.2840819 -0.7304622 -1.3386717 2.1770558 -0.662753 -0.57550395 0.2627126 1.0076399 0.4190237 -1.3177942 0.353974 2.572475 -2.5187404 -1.6099547 -0.30606952 -3.0945163 -2.596881 1.6192113 1.3167224 0.73313373 -1.393336 -3.3006647 -1.0360816 1.3085812 1.6022974 -2.3802195 0.28316823 0.82972866 1.8855165 -0.5313718 0.1740099 -0.26289394 -1.3411926 1.7171736 -1.8203496 1.1492286 0.3095895 -0.98650825 -0.84178483 -1.7650437 3.1807365 -3.3990808 -3.2753997 -0.89895 1.9154752 0.16680777 -2.3936706 -2.0211709 -1.3603522 2.646103 -0.94761735 0.34995925 1.3527786 0.51275563 3.688962 -3.5250034 0.19227105 0.12401453 2.3395474 1.05904 1.4284447 -0.99488544 -1.6953152 -1.7557986 1.8658782 -3.3286648 3.6035886 1.3041369 -1.7335544 0.80407715 0.28494626 0.56274617 -4.1049423 2.1703458 4.2721176 1.9300777 3.1503315 0.5774128 3.7322426 1.952819 -0.91049707 -0.8309458 0.656162 1.9787256 1.9492046 -1.7558043 -1.1029971 3.5912871 -0.36860722 1.3503761 -0.30883062 1.5907893 -1.7098832 -1.7544712 0.8171604 0.037486922 4.0744166 0.82712036 1.8777622 -1.208967 -4.682304 0.22442968 -2.2701101 -0.32506385 -1.624805 -3.0147982 4.9533925 1.3366399 -2.4370081 -0.3083524 -0.54440725 0.37157992 1.7339236 -0.04501231 -0.15948552 -0.39082608 0.53790605 3.6937306 0.14129077 1.0468266 0.214848 1.0077255 -2.9421096 0.08043572 0.48761246 -2.1861136 -0.0545979 -0.66540474 0.37780952 0.845047 3.0180357 2.4412138 1.4979609 0.21910587 -2.0416603 1.8919466 2.3514755 -0.06947634 0.4432023 0.48541194 0.14016676 -0.2616835 1.9776299 3.46782 0.076207966 0.4528877 1.2039323 1.2776097 -0.7319458 3.3736582 0.28805125 0.059000704 -0.86546713 -0.27931383 2.0681825 1.0181749 -1.2945372 -2.918526 -0.57202375 0.46509463 2.6341038 -1.4268323 -1.2848914 1.2871864 -1.085907 -2.46303 0.32633042 -0.39480162 -1.1369073 -0.16680028 -0.38831264 0.48900136 0.67347646 -0.13181113 0.9109405 0.9504098 1.4089197 0.17591518 -0.32815316 -0.16955526 0.4621719 -1.7911292 -2.221091 1.0249575 -0.2487722 -1.5439978 0.6892208 2.441411 -1.2884352 -0.9848347 2.3802714 1.5834447 -0.97421974 1.2188321 0.43940964 2.0776615 2.4589753 -3.8093812 0.8592601 -0.25875214 -2.1837769 -0.7731552 -0.45414394 -0.32391602 -2.6119556 -0.58625764 0.19672722 0.38099912 3.1164215 0.41397506 -0.2998169 0.94427985 1.5947784 2.347514 2.9825888 -0.63318235 0.8293862 -1.849865 -2.574077 -0.5384024 -1.6503273 -1.5999869 -1.1604158 -1.3069633 0.69083923 -3.3614008 -1.706353 -0.79273117 2.1446517 -0.16372332 2.8391452 -1.9918983 4.0528684 -0.3406111 -0.4413914 -4.3839054 -0.26240614 -1.7304311 2.7808967 1.557082	Trans-3-hydroxy-L-proline zwitterion is zwitterionic form of trans-3-hydroxy-L-proline resulting from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a trans-3-hydroxy-L-proline.
5354678	-0.9405261 3.1401627 0.08165066 -3.0142155 -1.9406046 -7.320154 -5.1751456 -1.1910967 -1.8208426 2.4005837 9.134132 -5.7028613 3.1402643 6.1864305 3.9412816 -1.6966282 2.9212608 -0.4611675 -8.570796 5.3568287 -0.5388193 -2.6197083 1.1127967 -5.3908715 -2.8694725 -2.344747 1.1722687 8.724385 -1.5796518 -3.3591187 1.1987363 -2.1286204 1.134248 3.524028 2.9938433 3.357759 0.8357152 3.258274 2.556256 0.11866743 -0.017159045 4.5423837 -0.8430622 -5.2350225 1.7140611 -3.9860542 3.2570584 -3.2036119 1.1761672 2.5678542 6.0463786 -1.366168 0.91071004 2.877635 0.9509193 -0.072971195 -2.1804302 -1.6464984 -1.6276006 -1.5667268 -2.611438 0.006230898 -2.108115 4.1791363 -1.5972304 0.57005215 1.5746206 -1.0067283 2.5976639 0.034086928 2.2205126 1.5991607 -3.560632 1.6004041 -2.7165458 -1.907895 -8.532032 6.97552 4.9541035 6.654347 -1.8090783 -3.4757638 -1.2086298 1.7043693 1.9657764 -2.2674842 -4.1038194 -2.8219373 6.8785667 -1.9319351 -2.3748105 -2.3488147 1.994194 2.141047 1.1071097 -0.0343782 3.4866748 -0.95748067 -1.9243736 -1.1730802 1.6681169 -4.516357 -3.9351687 -2.459479 -0.45255232 2.9935837 -0.11486405 -7.5903063 2.0307972 2.6241922 -1.6464788 -2.5617497 -5.895326 -1.958704 4.8679013 -1.0336639 1.1901343 3.6839519 0.89616585 2.8711405 3.4417126 -1.2989261 0.40602452 -1.3516575 4.9420757 -8.512369 5.764954 4.485897 -2.4233117 2.826739 2.4249225 -0.36229828 -7.6663694 3.0070467 4.9366636 3.1269033 -0.7192189 -1.5627911 4.920568 5.982864 -2.3530447 -0.07612954 -2.7539234 1.1355839 6.9409575 -8.999087 -2.0978653 1.8543459 -2.804879 1.3575952 2.575038 -1.114552 -8.193087 2.7983398 0.6557969 2.0724769 1.8848563 0.7748572 4.8239737 -5.4533553 -6.1379437 0.85789055 -0.28068525 -2.860084 5.673026 -2.065752 6.4368286 7.157998 -5.150936 -0.711629 2.327864 5.113509 2.6344218 2.2878795 1.2467654 -1.4019653 4.991833 3.5976393 -4.0665016 -1.4090729 3.7657182 -0.9414934 -5.5660954 -1.4598894 1.7449222 -1.332505 -6.7319064 2.0555098 -0.83382857 0.9564318 2.9323967 0.37359405 3.143739 -1.1949216 -0.19541654 0.52990943 6.285706 -1.219187 1.5605037 0.8730489 0.13142239 -1.8384515 1.9997543 3.407877 0.078739986 -0.56330526 0.38044775 -0.199835 4.125754 2.2475321 -2.0432534 2.3034768 1.6149762 -2.523013 3.5427024 1.4118999 -1.4675511 1.033043 1.4499109 0.17103113 2.601082 -0.8568115 -6.3098226 0.98924094 -4.417893 1.0320873 3.1922133 1.1183814 -0.31952366 -0.5060242 3.5166123 7.7893624 -0.8116126 -3.556958 -1.2230953 0.8484807 -1.209211 -0.93767786 -3.2878482 -1.6240059 0.07586231 -0.02352631 -0.056900337 -1.0336914 -0.40090957 -0.64742804 0.62075347 0.5609476 -3.149279 1.1261792 0.30200922 3.2724164 2.2217999 -0.69181544 -2.1598556 -0.688292 1.0355453 -2.2112007 0.5183122 -3.337928 -0.46997198 -4.4476094 -3.7074542 0.51230705 -3.8479397 1.812903 -0.7208271 1.3007123 0.7909405 0.9091819 0.15519173 -4.074462 1.960285 6.1215906 3.8428664 -2.1019661 1.5739549 3.2740223 2.3085337 -0.15126781 -8.565845 -1.4189433 -4.928362 4.258641 3.2321053 -1.347217 5.173601 -1.0446551 3.4028165 0.55375975 2.7335508 1.4618169 4.7695107 -2.729217 1.4075271 -4.1581283 -0.6229495 -0.58619475 1.9129502 5.20413	Methyl 4-acetoxy-3-methoxycinnamate is a phenyl acetate obtained by the formal condensation of the carboxy group of acetic acid with the hydroxy group of methyl ferulate. It is a cinnamate ester, a monomethoxybenzene and a member of phenyl acetates. It derives from a ferulic acid.
11966181	2.6075213 2.015773 -0.28591585 -1.4757383 -1.4436692 -1.9653199 -1.6265763 0.65051585 -0.624797 2.4399714 0.8599893 -0.38482124 0.066001564 0.5793632 -0.012692571 -0.929787 0.72780144 0.18723151 -0.14866227 2.2430174 -2.8291626 -1.8751042 -3.0792694 -1.9157656 -1.8319676 1.2274085 0.12069467 1.7641371 -0.45787624 -1.240703 -0.32457262 0.1485522 0.4477791 2.4803898 2.7915819 -0.13537201 0.23480144 0.80594534 0.12002407 1.967241 -2.186132 1.0793674 2.7877998 1.2122201 -0.077227354 0.042405386 1.1844372 -1.1837955 -2.1198568 0.100520626 2.9848714 -1.3335748 1.3395624 0.8130686 1.4381268 1.4708196 0.9502659 0.41388422 -1.446334 0.41672805 1.6737851 -1.2150539 -0.60858285 1.7707825 -1.4260298 0.24811521 -0.2235528 0.97438014 -0.14768758 -0.19717115 -0.38199654 2.4471645 -1.9915283 -2.237866 -0.43308115 -1.7837228 -1.1765251 0.4325626 0.95101804 0.61326724 -1.1146048 -2.104769 0.5723529 1.4377085 1.2306046 -1.5898242 0.43049434 0.24522772 1.623827 -0.9785018 -0.42332208 -0.33947158 -1.5368685 1.4791341 -1.9336616 0.9432497 -0.30812314 -0.7417113 -1.2021829 -0.8243746 1.116934 -2.9664912 -1.8536592 -0.52637935 1.7002157 -0.5015372 -1.6017286 -2.185421 -1.2880613 2.060826 -0.8398819 0.011807948 0.11539464 0.0034384727 2.8071094 -1.9372431 1.3578731 -0.19269851 2.2147443 1.3197316 1.141226 -1.1804641 -1.5449574 -0.8159744 2.0066445 -2.4695153 3.8041472 1.0890784 -0.22261883 1.3730552 1.5614825 0.85882187 -3.158635 1.2745754 3.4278955 1.2451986 2.2587075 0.55554295 2.8538988 1.6695657 0.13924861 -0.47324994 0.10659532 2.1354384 0.7767674 -1.4488143 -0.82781607 2.4075298 -1.1165602 1.0507929 -0.31228518 0.20538712 -1.4741123 -0.7383238 0.3700309 -1.0452698 2.3732839 0.5789637 1.1806337 -1.8542596 -2.5269763 0.073242724 -2.1317344 -0.65944546 -1.059058 -3.0029092 2.9104693 0.9156493 -1.3192915 -0.28723294 -0.75362307 -0.72173065 1.3063787 0.5561161 0.27102992 -0.77816916 -0.49585453 2.2289612 0.6858609 0.559929 1.2794473 0.77846867 -1.5786014 -0.23038067 1.0917407 -1.7074465 -0.98439914 0.26166284 -0.15466881 0.73136365 3.6391952 1.6068604 0.88425004 -0.48550555 -1.8237619 0.51858926 1.2940688 -0.09448927 0.1441988 -0.025425807 0.3644445 -1.2279907 1.3456664 3.2511623 -0.6862761 1.2440155 1.8407109 0.57735837 0.9972126 3.115756 0.33743376 0.73519677 0.60520965 0.6210691 2.4398708 1.2469808 -1.3306696 -1.9307445 -0.54962105 0.028382288 2.0238016 -2.572371 -1.2939402 0.09571639 -1.2851218 -2.2063096 0.295474 -0.38569742 -0.9584549 -0.18105899 -1.3401601 0.64796007 0.67753744 -1.0862138 1.6776313 1.6069808 1.0440335 0.033197258 1.4277176 -0.49501133 0.374455 -1.5313442 -2.1519423 0.26568118 -1.2747309 -1.7948872 1.1459253 1.7625868 -1.0696801 -1.694 2.4146564 0.95278025 -0.12489949 1.1117609 0.043376297 2.3842044 2.8507442 -2.878983 0.62102145 -1.1791162 -1.8735754 -0.012658134 -2.0045435 0.13160685 -2.5999718 -1.0059879 -0.14612585 -0.14800805 2.1612244 0.90432924 -0.914287 1.5548735 1.7184191 2.432943 1.7904271 -2.3313463 1.1061873 -1.2977427 -2.5606732 -1.2526767 -1.0619857 -1.268246 -0.11820531 -0.32615012 0.5355942 -2.7706447 -1.2740171 -0.5201787 0.7963928 -0.27002868 2.7489948 -0.7396342 2.3005655 -0.095960096 -1.0304819 -3.685208 0.30109158 -0.9918252 1.0334404 1.392406	(S)-1-pyrroline-5-carboxylate is a 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (S)-1-pyrroline-5-carboxylic acid. It is a conjugate base of a (S)-1-pyrroline-5-carboxylic acid. It is an enantiomer of a (R)-1-pyrroline-5-carboxylate.
17085	2.4432213 2.8978133 1.0158324 -7.398481 2.547893 -4.313225 -2.0237598 6.738768 -6.1246543 3.2008328 4.6744046 -9.525777 1.1575443 -4.140896 -2.412669 -4.727672 -2.1337407 6.0124283 -8.820629 -1.3238193 -5.470025 -3.635594 0.68661296 -14.723072 -1.7323564 8.927294 0.29195493 8.170475 -6.4720316 -5.3589983 0.8626109 -5.002451 0.10467662 6.5502644 5.9147153 6.4654603 -6.2728376 15.889659 -2.31345 8.722171 -3.1711116 -9.789972 -0.28134948 -1.861696 -10.999399 -0.44570366 -3.3343303 3.4737668 -0.50824684 6.920625 6.92754 4.25214 5.968373 6.8608055 4.575528 -8.01944 1.7951968 -2.0924404 1.5731566 -3.1704674 -2.1300597 -12.060619 0.9851935 13.620204 7.024637 0.3595304 -1.6784021 -1.3179772 3.2513037 -2.2907324 -0.2715344 -2.8033905 -4.206788 6.668694 -1.8813965 -0.28944272 0.005997792 5.7078114 1.0573308 0.91307056 -7.204443 -2.6597116 0.5542641 7.735467 2.3755114 -0.4060639 3.0901372 3.3141782 12.138413 -6.363448 2.8958607 8.236005 6.2853017 -1.1888179 1.3577129 -1.6374015 1.2929877 -0.73683757 5.8113375 8.706467 5.5323596 5.1379123 -5.398321 -0.50340176 -9.893998 6.5976076 2.0452275 2.2196107 4.1302633 9.766469 -4.5202293 7.682726 -8.226651 -2.0011604 0.9867487 -1.4878093 -0.40134418 4.309369 6.089157 10.574975 11.956538 4.720032 -8.240229 -0.96843004 3.457782 -14.619452 6.4964705 10.4508915 1.9425309 5.7210655 12.288785 -8.227188 -3.8098836 3.901288 6.7215548 -2.722458 5.819405 3.6654897 14.601183 -1.4204488 -7.809321 1.8615732 0.47014046 5.3896785 11.739997 -16.116102 -6.670649 11.692943 -8.465579 1.9891939 3.7440372 -0.6893742 -6.9109435 3.2767355 -6.428212 4.366978 6.804518 11.291745 15.5952015 -0.03313615 -10.614896 2.309227 -6.45334 -7.8973203 8.064152 1.4303855 6.3521113 10.604423 -4.6259594 7.938372 4.4914103 8.875875 -1.4347166 1.1170602 -2.75198 -0.73627 14.635524 5.1582294 -14.006643 -14.1805315 1.7781894 1.0590055 -5.149225 1.7251571 8.44215 5.5100884 -2.8679867 0.4866596 5.7982273 10.331809 3.0788145 13.284025 -3.745038 -0.645753 -1.4161268 1.7173679 0.80419844 8.087584 6.452554 1.4638873 -8.501803 -1.0756004 3.4646683 4.186812 1.0801204 -9.563458 1.3571086 0.535162 -0.06105765 0.6976421 -4.7290387 -0.54420257 6.2966294 -10.728767 1.6668309 -2.1139069 -9.003897 -2.3210018 9.549646 -4.180786 -4.113024 6.524186 -6.2053614 5.4323726 -19.755644 2.5144165 -5.2030845 0.60498166 -7.705246 8.489872 -0.6628995 1.7547419 -6.843024 -4.674336 0.051692735 1.0607406 12.182314 1.0682601 -4.410593 2.068802 -1.36506 -4.094737 3.3573065 -1.9595896 3.1862383 3.2417598 3.8223119 -3.0769396 -4.874001 7.5379996 6.7017803 -1.8693405 -2.326019 2.405988 1.2300972 -3.1772668 6.5497875 -8.30686 -8.060482 -5.533902 1.3312135 -6.6053543 -0.72754294 -4.7401614 5.4507627 -0.35766974 0.76883775 -8.841168 8.0823765 -3.329255 -6.568268 -4.3095403 2.3713677 3.3849947 -0.4934941 11.562474 -5.41409 -4.7876577 7.310841 -5.402527 -6.4370346 -1.6272802 -2.628619 -3.727232 8.778106 4.076552 1.9936004 -0.18620677 6.9981265 6.1623163 9.569879 2.2247827 6.034082 0.47481033 3.5365984 -8.169494 7.041455 -1.0624474 5.592656 6.278049	Tricosanoic acid is a very long-chain fatty acid that is tricosane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a plant metabolite, a human metabolite and a Daphnia magna metabolite. It is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a tricosanoate.
53477633	-1.023266 5.997836 -0.8961067 -4.292578 2.1184864 -5.7458315 -4.4357243 6.45961 -0.44438174 3.0080986 3.3295455 -6.731598 1.4880885 2.2887564 2.7014513 -2.3750482 0.60526127 1.4983493 -10.062432 3.1338074 -6.3136477 -3.0389714 -4.214192 -7.7891135 -3.2135983 2.3080878 0.95733124 5.1781306 -2.572394 -5.3879943 0.743258 -1.030919 2.6240506 4.996667 3.969107 4.198029 1.2294058 7.0522523 2.508565 2.9094956 -2.8726413 -1.4918293 -2.775711 -2.1622853 -6.521269 -1.0972664 2.1348119 0.09079874 -0.2955133 4.2219634 4.7271886 0.80249536 3.6563272 5.7166533 3.2629826 -4.050552 1.2647347 -2.9967246 -2.4900203 -3.5760849 -1.9715049 -3.482388 3.0239942 3.825404 -2.3583806 -0.14890204 0.14810774 1.278485 0.32802573 2.173887 0.06819275 1.380836 -5.41447 -0.3759591 -2.552008 0.93112636 -4.3323464 2.343404 3.3590064 5.0665884 -2.2146282 -3.51647 1.3347716 5.440323 0.021370538 0.27546564 1.8716116 0.94880295 4.5844216 -4.3749485 -2.3161154 -0.06714314 1.5342484 0.6168432 -0.26530412 -0.11062937 0.87128687 -1.9488795 -1.821695 0.40147138 0.40471548 0.3383295 -4.9851317 -1.8751777 1.1459348 -0.9445533 2.0235987 -0.54481214 0.3458711 5.7520533 -2.70434 -0.7615474 -4.9507103 -2.6265216 4.219504 -2.9974697 3.0978675 3.639679 4.209663 6.8968096 5.564381 -0.94937617 -7.726626 -0.7476657 5.344952 -4.757423 9.5659895 4.6228294 0.7334074 4.655183 7.125809 -0.5392322 -7.0032635 4.9587526 8.615855 0.40779614 -0.09771833 -3.5763686 10.764271 6.35475 -0.804636 -2.4449465 0.9555277 7.8239603 6.7651343 -9.135538 -2.981729 6.0542884 -9.397693 1.5086174 4.8680553 0.27067128 -9.300419 1.1900638 -2.1366262 -1.6829928 7.600055 4.38357 7.027186 -5.3467817 -4.8330503 0.8187774 -5.6459036 -4.007105 4.350467 -6.8919787 8.108098 4.233972 -2.4708874 0.66015685 -1.54987 -1.039595 4.975514 -2.4095237 2.075993 -1.5742136 3.9928877 1.3919847 -3.0270345 -3.9589176 5.0075126 -3.0137305 -1.3344233 0.054377347 7.95664 0.16321434 -3.6329858 1.7950372 0.021113083 1.2477846 9.969946 3.747268 -1.9295846 -2.2363355 -4.1306677 -0.47620353 0.024857372 -0.29728287 1.2573425 -2.7957325 -0.273731 -4.6096096 3.5820284 4.9111 -2.0160553 0.46546215 2.7701106 -0.7250799 5.6679344 4.2962704 -0.01773782 5.010999 4.949932 1.1748102 5.5308666 3.372006 -2.9944618 2.1300004 1.7605137 -0.66909814 0.40930554 -4.4253526 -6.0651574 1.8352355 -8.735453 0.27691078 2.003432 -1.5509863 -0.6370759 -1.809007 -3.3677943 3.7668757 -3.5943987 -4.056872 0.8712432 2.424034 4.026945 -0.086566836 1.2647691 0.74336195 2.3734663 -3.6311417 -3.0519247 -0.530293 2.8379834 -1.7597535 2.90598 -0.77790105 -2.5283437 1.132614 7.292635 1.3881097 2.0326955 0.6953157 -4.0254154 0.43823385 4.733837 -7.9072547 -0.6186752 -4.9230294 -1.0986615 -5.5328817 -2.6620054 1.7020807 -2.489285 0.45649236 0.41470838 0.6612733 3.1681216 -0.739715 -1.4456072 1.6496323 4.1454554 5.5456753 7.26836 -2.293674 0.7031618 -0.7347496 -0.7812918 -1.8696184 -3.453754 -1.5679837 -0.5084695 1.09239 4.375641 -3.3162215 1.1811838 -1.0302292 2.9698894 -3.638203 7.384344 -0.29341158 3.1554694 -2.204386 0.26195693 -5.016166 2.591225 1.5155106 3.0915685 2.77774	N-purin-6-oyl-epsilon-aminocaproic acid is a purine derivative that consists of 6-aminohexanoic acid having a purin-6-oyl group attached to the amino function via an amide bond. It is a member of purines and a monocarboxylic acid amide. It derives from a 6-aminohexanoic acid.
10416	2.0218048 2.4318573 0.39414757 -5.010696 0.68368727 -1.8071706 -2.8007557 4.9300594 -3.4799707 2.6233218 1.9358159 -7.2134 1.4319686 0.9009296 -1.7677062 -3.985431 0.5383485 3.9251158 -5.1843467 -0.13700487 -3.7388842 -3.3520598 -1.7619008 -10.474283 -1.2796558 5.818903 0.68869585 6.3331304 -5.3016205 -4.691348 -0.2718218 -2.5039184 0.2515104 4.683496 3.636551 4.4488435 -3.0942845 9.839679 -1.4883747 6.1977396 -2.861677 -5.868149 1.6251739 -1.4506265 -6.9524665 -0.09815834 -0.16246997 0.414632 -0.8223004 3.3090267 4.956651 2.5166745 3.308668 5.6096077 1.8849481 -3.7341418 1.5675117 -2.35166 1.3020854 -1.5871305 -1.3406198 -8.6912775 -0.3933126 9.581724 4.3813343 0.98877376 -1.1861529 -0.681982 2.1833262 -0.5935527 1.0040838 -1.4548198 -3.5729947 2.3640163 -1.3668483 -1.1994226 -1.4310824 4.8757167 2.5033681 2.201116 -4.279182 -3.024853 1.4183247 5.139694 1.3097131 0.11911023 2.2761014 2.5811644 8.762457 -5.102645 0.4162501 5.593826 4.1597342 -0.7672677 -0.36480606 -0.37191153 1.20012 -0.7699755 2.9685094 5.167683 3.934575 1.0380135 -4.906437 -0.8185078 -5.907809 3.987521 1.6084541 -0.038790666 1.7510586 6.2806826 -2.311931 4.602786 -6.8247294 -2.2574348 1.1808274 -1.6905752 1.2136921 2.3081908 4.7020493 7.9323473 7.3065157 2.6197119 -5.829963 -1.590664 3.0485494 -10.0808 5.5971794 6.462742 1.0588776 4.3018336 8.820654 -4.1192074 -4.203756 2.2725227 7.462365 -0.4437605 3.2795904 3.1325612 11.739679 1.5076838 -5.6988416 1.5457566 0.22661997 3.7241867 6.978391 -10.83008 -4.720586 7.433927 -6.056602 2.2483826 2.6087613 -0.91467357 -7.0650334 1.5758744 -4.0330744 2.2337084 5.274942 7.906603 10.12694 -1.3323601 -8.279063 2.8222954 -4.5764713 -5.876257 4.364531 -0.65424263 5.3067575 6.253389 -2.7136 5.5567775 3.1307518 4.9315853 0.96472454 1.0031345 -2.5120742 -0.3834334 9.794456 4.429705 -8.316675 -7.3936834 2.5359368 0.2732228 -4.6049347 -0.17870012 5.804622 2.299642 -2.454354 1.4259812 3.248455 5.960877 4.1119747 8.911165 -1.5824661 -1.1865069 -1.5621885 1.3626518 0.1498739 5.243303 5.1561804 0.33943704 -6.0605197 -1.8553698 1.9028375 3.5626986 -0.5045949 -4.7280946 1.3232925 -0.44698542 0.8446473 0.98271334 -1.8284765 0.60770404 4.6511865 -5.889855 1.6948782 -1.0803876 -5.7680054 -2.368991 6.051054 -2.2698174 -2.069759 3.2949088 -4.8661985 4.3719325 -13.2896595 0.74204975 -1.56075 -0.36997354 -4.8658037 2.7039776 0.6265235 1.0884119 -3.1246574 -4.709396 0.64218 1.2896584 8.332861 0.9312827 -1.6348636 1.6108131 -0.53865385 -3.9808679 0.041953653 -0.87230957 2.5266345 -0.17294408 4.0635614 -0.94085014 -2.7683036 3.1763158 5.478487 -0.021571383 -1.4785472 1.1900973 0.5127504 -1.8314471 6.2610188 -6.0444593 -4.58142 -5.2391953 0.9695586 -5.0609655 -2.0967803 -2.2084324 1.6627377 0.8153665 0.9213584 -5.146973 5.6117086 -1.0991843 -4.3357387 -1.5493011 3.0914314 4.583043 0.8086734 5.587717 -3.4401126 -2.5529177 2.14546 -4.322697 -5.5465183 -1.7865338 -2.1138813 -2.8420928 6.002874 1.0709916 1.6017629 -0.80316156 5.7008686 3.058591 6.4735518 1.9278864 5.1540728 0.45693728 2.7347052 -6.321617 4.344617 -1.0879858 3.6834338 5.660657	Malvalic acid is a long-chain cyclopropenyl fatty acid comprising 8-heptadecenoic acid having a cyclopropene ring arising from the linking of C-8 and C-9 by a methylene substituent. It is a cyclopropenyl fatty acid, a long-chain fatty acid and a monounsaturated fatty acid.
70678894	3.6140518 2.3766894 -0.09702985 -2.7153971 -3.5528786 -2.2484658 -2.758284 -0.6715086 2.2641845 3.8245091 3.3590171 -1.9706666 -1.6889832 5.9052134 1.4942826 -0.49270055 7.2035704 -0.9591184 -4.4361835 4.007033 -2.4272594 -9.124614 -5.98771 -0.28312907 -4.0835085 1.0936122 -0.05712048 7.2154117 0.09113227 -5.3458943 1.3248057 -1.4354225 -1.8989431 3.8213754 7.1345077 0.1134989 -0.97465134 4.159886 -2.4920952 1.4951072 -4.570338 3.0506785 9.078371 -1.235532 -0.18164715 -1.4345114 1.0197358 -1.2523233 -2.9636638 1.8646443 6.947072 -3.982863 3.587426 1.1984649 2.1399374 5.338928 -0.6242446 3.8836694 -1.5939558 0.7004201 4.8341365 -4.5450735 -2.963805 8.288725 -3.0385633 -0.83927673 2.0606906 3.2793555 0.48916245 -1.8665577 -3.3999934 0.85440266 -5.624365 -2.65125 0.8180892 -2.9818535 -1.9842601 5.437184 2.5220084 4.705361 -3.3042562 -1.4917359 0.44765848 5.113345 2.1813552 -3.9484518 1.5970201 -2.9768856 5.929555 -1.6716757 1.6119242 0.5108761 -2.7513156 1.7374218 -2.579987 3.442099 0.47369426 2.0829158 -4.355633 -2.4875758 2.471756 -6.7899647 -4.1617618 0.18811646 4.131043 2.2357233 -3.4413903 -6.754059 -3.066311 5.068222 -3.5250084 2.7728367 1.0846983 -0.30024034 5.721619 -2.8824167 1.2282518 -1.2818043 5.0391345 4.0880227 2.3753717 0.42604756 -2.0806203 -1.1195219 6.0249715 -7.4827657 6.6515718 2.0932684 -1.1591109 3.8738086 1.944189 2.038967 -7.09174 2.8565645 6.7692924 3.2573533 2.285164 0.5144211 6.572185 5.1476564 -2.0677357 -0.21426553 -1.002184 1.3341244 1.5387006 -3.6379602 -3.6151524 3.8766246 -2.0469937 -0.7523731 -2.8849297 0.013488226 -4.327127 1.0150622 3.5012565 -1.6931952 3.4268637 1.8266051 3.4526944 -2.5758142 -4.0893474 1.1228824 -2.247869 -0.5615531 -4.8770447 -2.1180665 6.889733 1.6640843 -5.750531 -1.8836532 1.3900267 3.2172084 1.203572 0.8254963 -2.0907264 -1.8255458 -0.6811236 4.751233 0.04125172 0.50243574 -0.90447915 2.4260035 -4.2930675 -0.42485732 1.2348658 -2.2081184 -5.68772 2.6648798 1.7772598 1.8102759 5.4447165 2.7199879 1.5513572 -2.5398984 1.6966423 -0.8760665 3.864904 -0.64444906 1.7238903 1.7154266 0.5071832 0.766377 2.079987 6.357214 1.4257774 2.0320857 4.971612 -0.19943747 2.681064 4.8156633 0.6972229 -0.5097671 -2.6607287 -3.1847963 2.2719846 1.1217439 -1.5254841 -2.354258 0.27131292 1.052509 3.2170453 -3.0213559 -2.554973 0.32864457 -1.4377021 -5.16286 -1.0780312 1.1304977 -0.24878296 2.5644019 -0.23716486 1.5617532 1.9964366 -2.6518352 2.1390903 1.2999592 1.0999801 -0.4780239 -1.519021 -5.029785 -1.9231561 -0.523331 -3.6543212 1.4180797 -2.5606701 -3.0527277 0.17633705 3.9739146 -2.9095325 -4.6279416 2.0964556 0.85126543 -1.4759595 1.3481011 0.7107127 4.8771524 3.5147712 -2.9617715 2.0680633 -0.69346434 -4.855866 -0.004665494 -3.7494242 -1.3678095 -2.9631577 -3.0928643 0.4288876 0.394718 3.930734 -1.4873857 0.52145076 -0.4321283 -0.4779463 6.5729685 3.351857 -2.254433 0.014569879 1.6182816 -2.5194397 -2.7416012 -6.3911276 -1.744589 -0.3897211 1.4955647 0.38562214 -4.1159387 -5.469649 -0.2156682 4.180216 1.6776927 4.5115933 -1.6127019 8.656704 1.857686 -2.5084858 -8.864213 1.2661355 -2.9584472 1.161259 5.6417637	1-deoxypentalenate is a monocarboxylic acid anion that is the conjugate base of 1-deoxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-deoxypentalenic acid.
123907	2.8239887 11.591477 3.4111469 -9.135152 3.9784071 -17.191862 -1.2219118 9.684947 -2.1503327 7.2230487 7.2676573 -14.838981 -3.553938 -1.8470263 -0.7004155 -5.9177704 0.53838116 2.4041524 -23.319 7.54167 -12.937914 -15.119179 -5.6714406 -18.597725 -8.25946 8.9269495 3.2156253 13.556428 -7.8235974 -10.108929 2.4837961 -7.3927617 -1.6386945 12.5451765 16.373354 8.459764 -7.57369 22.712751 -3.1886024 9.208446 -9.668965 -6.6555786 -2.4671652 -2.6681993 -16.769115 -0.56345224 -2.794268 7.043555 -1.0297947 18.380615 13.770416 4.1395116 11.635992 7.5537663 13.526689 -9.414356 2.2334623 3.2702684 -2.6387866 -7.1688576 0.9250747 -18.903849 6.6695786 20.44257 4.804773 2.1302884 2.1804042 -1.3486714 4.795329 -3.4365385 -0.44233835 1.5292529 -14.118678 11.354538 -3.0544486 -0.6458815 -10.373401 12.929059 1.440566 4.5928655 -14.605412 -6.216524 -1.833971 9.731416 5.151007 -4.614409 11.080835 5.809669 21.185501 -7.9648266 1.9360803 7.791893 5.962482 0.957739 -0.710329 -1.2427443 7.427403 -0.7667815 7.147691 6.658907 12.66394 7.3354425 -14.437633 -3.9463692 -6.805993 6.3357573 -0.5273331 3.1205633 4.241697 16.159454 -12.115756 6.4406934 -9.643178 -1.4639748 8.858873 -5.3350725 -3.7654157 8.326911 12.403184 14.223186 18.118021 6.442217 -17.714495 -2.6230896 7.2947707 -23.76276 18.369886 18.855745 -5.1803837 12.046017 16.790543 -4.429478 -13.031263 15.331917 19.643827 -3.5928352 8.072389 2.0784836 25.97548 4.9979796 -11.818387 0.4218559 -0.2524717 9.594332 25.520636 -23.566456 -7.9841385 21.667742 -15.970752 4.6107345 9.481434 1.4695644 -15.873656 5.3623285 -6.7766104 7.7868657 18.740194 19.767122 27.959143 -3.5775683 -21.014954 3.2006197 -13.844263 -10.179848 11.773348 -2.1784513 23.469242 13.816069 -12.836275 8.304509 8.844014 19.09065 3.7588222 0.3430274 -5.5135226 -0.89492524 25.32943 13.945538 -15.640674 -18.969124 -2.023677 1.7927235 -11.934593 2.3193288 11.514537 4.565812 -2.121382 -2.0773034 9.842287 11.228011 7.6097426 20.468813 -1.7424302 1.6545253 -0.9765941 5.5738316 4.1212926 8.457096 4.518388 2.435209 -10.087035 -4.1439185 9.060819 11.573141 6.21893 -8.578783 0.8188937 1.4269379 2.8569913 8.575396 -1.7964077 -2.5512812 3.1830478 -11.167584 -3.0265577 2.7568989 -11.607317 -1.7768484 14.354232 -7.731483 -7.0182123 7.3780637 -6.016827 11.6332035 -25.643585 -2.634214 -11.649397 4.3966627 -7.3345475 11.25576 0.6714085 5.248512 -6.801616 -6.0341115 1.3201181 0.67451966 19.838617 -0.99716514 -12.4959955 -2.5193973 -1.7243845 -2.958199 4.9690747 -5.553245 12.177555 4.3919415 1.050168 -7.154415 -6.692143 6.6645346 10.785613 1.6942626 -4.522716 5.3290973 2.2431123 0.1556414 8.3973 -16.155676 -10.174524 -1.6657434 -0.393809 -10.87089 1.0827535 -7.1612873 10.095779 -1.4355993 4.5838194 -6.430731 14.832984 -6.3710785 -3.9161804 -4.1991334 2.41444 0.6201939 11.0143 18.579966 -7.838676 -12.158058 11.523519 -2.4335253 -6.296192 -3.1769187 -3.2109468 -1.2081525 15.403536 -0.7789017 1.4311115 -3.3819795 11.811468 4.8623734 13.278046 -1.8344979 16.136654 -3.8469164 4.6497674 -20.047934 3.7865298 -0.52341336 9.530699 10.494914	Lipid X is an N-acyl-D-glucosamine 1-phosphate where the N-acyl group is (R)-3-hydroxytetradecanoyl and carrying an additional (R)-3-hydroxytetradecanoyl group at the 3-position. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a lipid X(2-).
128674	5.0380807 6.1072645 -2.6244657 -3.4201987 -5.139976 -9.850548 -6.214718 -0.58070874 1.647673 9.100725 5.310276 -10.185015 -2.7134342 12.024711 2.3332672 1.1725317 7.6006846 -4.7719393 -11.139346 7.557243 -10.529495 -9.946742 -9.355957 -3.3909528 -9.954266 3.8477035 1.8079526 16.506136 -1.4266843 -7.8654246 2.4782434 0.967953 -3.4259129 7.4151835 13.7102995 1.3477435 -2.7982917 4.946918 -8.240354 2.1898596 -6.257082 0.48540986 9.683682 -1.3253605 -3.0401053 -3.7755392 3.7942977 -0.9454359 -1.9562782 8.869291 7.3229594 -3.650554 7.0353684 -1.3673362 4.254078 5.3837767 2.391851 6.624299 -2.143083 -1.3936362 5.62744 -11.402936 -1.0353941 12.432141 -4.2860756 -1.9090278 3.9797804 6.4913063 0.49430275 -5.0223737 -4.527553 4.9330883 -8.1747465 -0.7906474 3.111985 -6.8995585 -4.4682126 10.711926 4.820341 6.0978317 -4.1437173 -1.0096344 -1.4721563 9.15851 3.7900407 -9.571957 7.4519534 -3.554803 15.732028 -5.6640224 3.4488106 -2.912889 -3.1416054 1.883624 -1.939188 7.353305 -2.1497097 3.2014697 -5.31465 -0.9906552 2.0954528 -8.285827 -9.942947 0.7353039 6.6983843 2.8429961 -9.098987 -4.5741878 -6.8238015 7.5730844 -9.29169 0.97646916 2.7832317 -0.84408 7.364521 -7.3953524 -0.87677264 1.8628083 7.0114017 9.729672 5.247696 4.935049 -5.1619925 -1.6233356 6.6602345 -11.855877 11.963375 8.381282 -7.0620775 7.347988 7.7060103 2.617615 -11.089996 2.729856 9.845731 1.2537606 4.652127 4.326266 11.9597025 6.923616 -8.6763115 0.8156953 0.64515054 5.609307 3.4295316 -8.088843 -6.256927 5.7109423 -5.5611076 0.93457127 -2.7995696 -3.8572156 -9.904314 4.828853 5.5232077 -3.3608391 7.182173 5.658375 8.521801 -3.890315 -8.227675 2.569862 -6.932762 -5.7473445 -10.674166 -2.202423 10.885274 1.6269807 -5.568536 -2.0507963 -1.2603785 7.5896554 1.4910209 2.536107 -4.077357 -4.126994 2.231163 12.3794 -5.5481205 -1.9720303 -2.4817119 6.450803 -8.563396 0.1961799 6.6314673 -0.01968655 -1.4073566 0.3150743 4.399699 6.6837816 7.8937926 8.911891 4.418111 -6.770845 3.3559928 2.338668 7.087491 1.4506748 3.2464712 4.2332206 4.780369 0.8826836 7.3191004 7.987336 5.704895 5.1285133 3.0280128 -1.2626362 2.8586574 5.4645414 1.8976903 -3.1817663 -6.4178777 -5.3780484 -0.8671731 4.565675 0.57985634 -3.1841128 0.38262355 -2.0012426 3.2530098 -7.081778 -3.6221414 2.0302844 -2.4236176 -7.8469644 -6.1686544 2.3377273 -2.6320627 8.04031 1.2296952 0.35889557 4.088091 -1.0523231 4.418991 0.88767076 5.4336123 1.0597718 -2.0465205 -9.157743 -8.357598 -1.2230556 -2.6621423 1.8723085 -1.5398586 1.2769203 -2.232975 3.8096263 -3.3468378 -5.827251 4.5139756 2.2261956 -2.9395154 5.969532 0.6286373 6.345582 5.8790064 -4.466333 -0.40058404 5.672672 -5.6561623 2.1542132 -4.895767 0.2904089 -4.6073713 -2.2989218 2.781711 -2.62315 6.3126945 -1.2372997 -0.84039557 -3.8960445 -6.736989 5.838253 10.405981 0.44764343 -0.6368649 -1.8730173 -0.39132077 -6.7136025 -9.955318 -1.8166125 1.5658027 2.401843 4.536375 -7.892495 -13.049755 -1.6246457 11.4269 5.6036196 2.9588735 -1.1791611 14.835335 -3.8561563 -5.3699446 -14.739933 0.074594736 -3.3657093 1.8737504 5.68688	(7alpha,22R)-dihydroxycholesterol is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 7alpha and 22R. It is an oxysterol, a 7alpha-hydroxy steroid, a 22-hydroxy steroid, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid.
5237	-0.25294057 1.0228086 -0.5246097 -0.41694042 -0.37371635 -1.3167207 -0.5557418 0.49324393 -0.55137014 0.7002423 0.32739353 -1.2594678 -0.40160656 0.38367411 -0.647956 -0.4210328 1.1871724 -0.5059779 -1.8346378 1.7304062 -1.6560311 -1.0369723 -0.0019570738 -1.7175183 -0.8568544 0.41327283 0.52485174 0.92225695 -0.29704714 -1.2127993 -1.0398623 -0.08725384 0.7691512 2.1500359 0.11150816 1.2980587 0.77363926 1.6444083 -0.23785295 1.5466614 -1.4057177 0.5241589 0.22865593 -0.15723313 -1.8600715 0.28486902 0.3658589 -0.31703857 -0.15259019 0.2713009 0.9653576 1.1098986 0.5205961 1.001945 0.25813648 0.5751214 0.7820837 -0.48022217 0.01456508 -0.9839536 0.592708 -1.0779347 0.781741 1.1177304 -0.72536474 0.34712404 0.71649927 0.3166765 0.8264578 0.3592037 0.35102642 1.3599914 -0.9100829 0.10985615 -0.631041 -1.2646395 -0.19694543 0.376091 0.76971686 0.38622364 -0.14041671 -1.1299006 -0.44256777 0.74513304 0.9321614 -1.411993 -0.5044944 1.3785628 1.5513127 -0.18022075 -1.089828 -0.5142693 0.6289423 0.9143717 -0.27760944 0.3530205 0.47968096 -0.9384851 -0.6122824 0.2509284 0.91186607 -0.23630963 -0.59596765 -0.88347 -1.1094133 0.35297602 -1.0947397 0.77378374 -0.40480408 1.3601245 -0.6983535 -0.06666002 -0.680076 -0.4643102 -0.5999619 -0.74386907 -0.13119936 1.1784451 -0.15063529 0.73291284 0.6811606 -0.21807733 -1.3734797 -0.6501937 -0.18475959 -0.75613195 1.56585 1.5117913 -0.52357507 0.33301723 1.5696498 -0.15151268 -1.641856 0.6979468 1.5403118 0.5762024 0.025213763 0.21925789 2.4489431 -0.10024921 -0.4441281 0.45291167 0.1734341 1.6765862 2.0015814 -2.9414563 -1.2447094 1.2179478 -0.5702572 0.5871577 0.17341743 -1.191075 -0.93773425 0.7164589 -0.30961668 0.26329958 2.0580912 1.6044873 1.3515476 -0.30250558 -1.9499402 0.033033278 -0.34229472 -0.6355012 -0.66268665 -1.5111938 2.7868772 0.46413028 -1.2872974 0.46454713 -0.13928154 0.32917628 1.8427356 0.55136263 0.55081445 -0.7238508 2.7051284 1.1947683 -0.90471923 -0.7777418 1.5577961 -0.3003349 -1.4160126 0.33845612 1.8100898 0.9649739 -1.8759615 0.27623853 0.991729 1.114738 2.5330791 1.5181448 0.37436128 -1.4285516 -0.25099567 0.0232725 1.6551327 0.7515819 0.18061987 0.16416755 -1.3991771 0.23133123 0.019655436 1.2702177 -0.7480222 -0.33265775 0.31274292 0.21450862 1.0308431 0.9759941 0.13133329 0.81573987 0.45800316 -0.37859976 2.2245588 0.058097094 -2.1295247 -0.46133062 0.37598127 -0.21546978 -0.12885827 0.7305517 -1.4763844 0.67768407 -2.1075542 -0.30582926 -0.5227677 1.6247256 -0.6634185 0.5914802 0.8949376 1.5600816 -0.8504425 -0.91984683 0.16163953 0.8598522 0.78126216 0.6601198 -1.0692252 -0.4073143 0.18233562 0.1160932 -0.79381037 1.1894078 0.4640686 -1.3858469 0.6447231 0.45420986 -1.9376249 -0.7194829 1.7285081 0.6542768 -0.09538931 0.21792825 -0.9213554 -0.36137846 1.7073842 -0.9055105 0.2533807 -0.7729068 0.00044870377 -1.1632938 -0.35067078 -0.22086808 -0.6228106 -0.33605823 0.9773202 -0.8492794 0.68403935 -1.1170644 -0.090975255 0.5750987 1.2981842 0.9743502 1.8532119 0.049224515 -0.9980226 -0.7805948 -1.0321567 -0.7987361 -1.6806514 0.54094845 0.20724301 -0.026562318 0.7442663 -0.33007094 -0.16291396 -0.07741128 0.57560194 0.23004515 2.3895311 -0.78460324 1.4169576 -0.8010045 -0.17484355 -1.9586276 0.16576862 0.64257044 1.8207989 1.4253488	Fluoroacetic acid is a haloacetic acid that is acetic acid in which one of the methyl hydrogens is substituted by fluorine. It has a role as an EC 4.2.1.3 (aconitate hydratase) inhibitor. It is an organofluorine compound and a haloacetic acid. It is a conjugate acid of a fluoroacetate.
86289516	7.0422387 8.828301 2.4237242 -8.159764 -3.161606 -8.842553 -7.092423 5.486156 -9.127102 6.5405316 12.02648 -7.826737 4.9820266 1.698967 1.0397035 -7.503803 4.65708 3.230415 -14.614222 4.1537366 -5.475825 -7.966746 -2.959105 -10.0447445 -6.344028 4.203771 7.9991703 10.870842 -6.063549 -9.299052 -1.8231604 -5.0470824 -3.1490698 6.3396397 12.45159 7.1583304 0.5983919 5.931584 0.5354154 6.121877 -0.35400417 -4.858612 0.37892738 -0.893879 -6.907771 5.3685923 -1.7364285 1.3498797 -3.5653749 1.1160308 7.8799243 5.090393 3.2301788 5.7912283 0.93163383 -2.851638 -0.945014 0.5827568 1.9815216 -4.412044 0.8438222 -6.4989343 0.052845433 8.05576 1.7773782 1.3148208 3.9734685 -0.3246609 5.103274 -6.9607954 7.2214613 1.0848433 -7.7986503 0.56711876 -4.5061517 0.54372776 -6.9224544 5.698336 2.1800444 5.96784 -5.196839 -1.5867274 0.29770505 9.26382 2.1967132 -2.8273904 -3.8485293 0.5622405 9.047732 -2.5639875 3.2374268 3.2685046 4.90059 0.3255338 -1.2025437 2.8264165 -0.7201932 -0.52840114 -2.359631 2.7352839 5.2618475 0.23304458 -6.0081286 -3.7853746 -4.849008 4.874015 -2.8425903 1.499458 3.1591542 4.434163 -4.239935 -1.1100198 -10.659507 -4.773892 0.4943569 -0.8309871 -5.820701 7.0477505 5.390855 9.754692 11.600997 -1.1626545 2.057386 1.0551051 5.5489125 -13.489076 8.864239 9.880082 -2.7175167 5.5006156 8.589183 -3.355918 -5.8733077 4.0137854 7.576473 -5.4107327 1.165767 -0.40150952 14.022734 3.150258 -1.9393207 0.7673584 2.9112937 6.157507 8.82205 -15.007198 -4.3714256 6.86838 -4.359583 -1.6128598 -1.9630487 -1.058531 -9.048638 3.065945 1.9756153 -2.8360367 0.7551069 8.390427 12.698735 -1.3911712 -11.378573 7.386442 0.73711723 -6.110864 8.414612 -0.986724 4.875695 9.731655 -3.5686188 4.725586 -1.0777919 12.271562 -1.6036493 3.0675166 -4.3395953 3.1047788 12.727087 5.316576 -5.345547 -7.9924912 4.546541 0.17896785 -10.0341215 0.024334967 5.0709825 2.9976468 -6.2253375 0.0015883185 1.2666037 6.311959 4.8929925 12.191756 1.672757 -3.7509112 3.3703415 5.415224 7.643051 2.6096766 5.1485023 1.142092 0.5636623 2.2076113 1.8867549 1.095957 1.6562583 -4.733511 1.5441138 -4.0541677 5.2692676 -1.5358307 -0.42128515 2.2319076 6.45913 -5.5004807 4.634182 -3.1426513 -1.5596544 -6.1573915 6.162802 -2.4225855 -1.6329877 8.596305 -5.3677945 3.743318 -12.69574 4.050212 -5.583455 1.0523646 -4.0303626 5.828548 2.376365 3.2524397 -0.71640193 -3.8880668 3.6516764 -4.2174425 4.328975 -5.0310507 -5.478994 -7.9377027 -3.2965207 -1.975386 0.9876985 -5.291459 2.6038702 5.7003446 -3.3830218 0.62790126 -4.0684834 6.7353683 7.298097 2.796537 0.43826228 2.8082156 0.8445807 -5.141731 8.861293 -0.8923645 -7.2112846 -5.4604425 5.373414 -7.488268 -2.402958 -3.7108822 1.2742811 5.0823426 8.628597 -2.0802813 7.867757 -3.1881573 -3.0636153 -3.0493677 2.0079553 3.0838447 0.9596356 9.925449 -0.20190491 2.5189016 3.9921563 -2.9187815 -8.496187 6.710341 -3.8933709 1.8806362 7.9069705 4.5514565 0.86036426 -0.6871891 7.674311 6.3116837 7.970296 3.6281478 3.743843 -2.1705375 -0.37363377 -3.7611022 -0.48818243 3.0263643 5.4947076 4.0804625	15-oxolipoxin A4(1-) is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 15-oxolipoxin A4; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion, a long-chain fatty acid anion and an icosanoid anion. It is a conjugate base of a 15-oxolipoxin A4.
9543869	6.025861 12.951768 5.237951 -13.937096 -0.8077443 -10.26759 -10.030642 6.817854 -14.562031 11.077268 18.908108 -12.922759 6.7939606 -2.7284746 -0.44171038 -7.373525 5.1963334 13.427082 -20.834185 1.0004314 -4.921768 -3.194618 2.3619235 -21.71902 -7.3827085 11.630396 2.068148 20.771238 -11.137457 -11.685305 1.717892 -11.370499 -6.226674 9.420773 21.343029 12.972184 -5.6250668 23.473726 -1.8332624 12.374075 0.011195511 -18.531462 -3.2841876 -6.017832 -18.692337 2.944777 -3.0547395 6.8617783 -4.50576 11.707168 16.0417 10.001905 13.740527 11.07143 7.362338 -13.898084 0.027960323 -0.41787875 0.29147878 -7.639761 -1.8920829 -20.43723 -0.3523897 25.546158 8.903717 2.6430922 2.1235142 -2.3033404 10.563045 -11.464253 3.5722396 -3.0283597 -9.634266 8.210518 -4.183077 4.2469974 -5.389781 15.98615 6.7913623 4.5390215 -11.47788 -0.19682139 2.9769895 18.08126 4.816188 -0.458048 2.8439362 4.2199244 24.325157 -16.099874 5.623065 9.07781 14.7431755 -4.082856 -1.730805 -2.666967 2.2785695 0.70480627 8.723345 10.9182005 9.924875 5.858282 -10.867626 -2.3566172 -18.113993 10.776371 1.5320077 1.4413598 8.458745 16.797373 -9.088578 6.4243526 -20.1382 -6.952172 -0.31672737 2.7239454 -11.269373 11.932076 13.30735 18.204514 26.198534 3.9185793 -1.6674389 -0.26458767 13.939811 -35.408443 17.096699 25.89379 -3.3841047 18.708586 21.88903 -14.828733 -8.681129 8.059418 16.822412 -6.768592 7.230698 3.8646622 25.586536 5.713873 -11.098921 1.2983117 3.106845 8.769147 20.419958 -31.92132 -8.734458 21.395966 -17.572834 0.4826857 1.9693385 -1.3514311 -17.63041 5.1566796 -7.591032 5.875148 6.6198173 19.87098 31.217592 -5.194469 -22.910015 8.02042 -7.238281 -13.169853 17.22454 2.2160192 9.244466 20.172096 -9.7596445 14.68643 6.381767 16.167326 -2.695933 5.309114 -3.4546914 1.7546821 26.413343 8.5526085 -20.500957 -18.353622 1.5270611 4.073713 -9.415976 2.1268547 14.550342 7.297965 -5.555646 -0.2146112 10.064723 15.673144 3.437389 25.518217 -1.3300474 -2.299161 2.8247967 6.3658857 8.966677 12.008303 11.132519 5.457605 -7.724772 1.2261093 6.38193 3.8866827 6.2005906 -12.60813 1.6062999 -4.282649 2.8154922 -0.50899357 -9.838934 2.0130124 12.776146 -19.739902 3.60443 -4.8509564 -5.2782345 -9.581751 17.356382 -7.9698052 -7.7471766 17.608969 -12.482729 10.187425 -35.859154 8.486639 -13.752249 -0.6013393 -11.5817 12.355165 7.5283904 4.4065824 -6.636676 -11.897692 4.4990478 1.7210448 23.720963 -3.0840092 -14.025249 -5.9648514 -3.950698 -3.9871051 5.8208537 -5.2024903 3.0833845 8.580606 0.13578579 -1.8259321 -8.293345 22.027464 15.429925 -0.05252734 -2.951899 2.3314085 7.3692207 -9.446995 16.858343 -11.63284 -15.375516 -9.374513 6.7156177 -11.381783 -3.850968 -8.64518 9.620684 1.7039628 6.623025 -9.948475 16.565348 -6.7103066 -10.646978 -6.2845726 1.1731491 5.312133 -0.17679897 26.972187 -5.6166053 -4.040644 16.229725 -9.12236 -12.722625 6.12041 -7.608117 -0.71602994 16.83624 13.589736 3.7190857 -8.944225 13.934559 13.972358 13.575881 4.5483065 12.547876 -1.8594675 9.743934 -9.066033 8.690309 0.40112787 4.4388256 7.519525	1-oleoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
13926388	2.23787 4.4535356 0.74130434 -5.8468256 0.3435386 -6.2916384 -1.8927503 4.15923 -5.158796 4.0273705 5.501979 -8.086864 1.7670045 0.3311315 -0.02938106 -3.7833903 0.6781933 4.186608 -9.022218 1.7783282 -4.799321 -3.4423552 -0.7416023 -11.195335 -2.9470167 7.1352386 1.7741728 10.172116 -5.8913403 -5.2120733 -1.0797122 -4.3231916 -0.7910596 6.3074875 7.1201134 6.2480907 -3.5168626 10.712147 -1.8688759 6.7252793 -1.5915022 -6.9750586 -0.18854746 -1.5837764 -9.365426 0.23962429 -1.8901937 2.142028 -1.325026 4.9797077 5.574328 3.4322104 5.046394 5.478694 3.5876734 -5.070491 0.52398956 -0.34740704 1.1602147 -3.6925528 -0.7600571 -9.684598 0.6233598 10.711008 3.7993586 -0.5240413 0.13962886 -0.21906763 3.8537385 -4.233677 2.1321445 -0.20007776 -5.0086703 4.538739 -1.4759959 0.4095754 -3.3376603 5.9276958 1.3781856 2.041492 -5.518234 -2.407062 0.7196652 7.1251507 1.931915 -1.4811256 0.792854 2.3658564 9.409994 -5.1083865 2.154315 4.6909814 5.6143966 -1.0298954 0.18639003 -0.35892653 0.5252535 -0.5478761 3.2566102 4.485328 4.053634 3.0017614 -5.203903 -1.9575075 -6.5915484 5.2286787 -0.8544402 1.0054227 3.4365523 8.608917 -5.713312 3.0985763 -8.604563 -2.3443568 -0.117259175 0.04831714 -2.3355286 3.7106533 4.8665857 8.803175 10.560424 3.1639392 -4.0915723 -0.1259991 4.229276 -13.874833 6.768873 9.877931 -1.9672631 5.555331 9.496047 -5.875315 -3.4148011 2.406861 6.1093163 -3.6134722 2.8272297 2.9011211 12.431691 0.39470005 -5.779362 1.3194644 2.140572 5.4727807 9.308936 -13.069203 -4.8027925 8.045176 -6.4960227 1.2058692 1.5408976 -1.0079308 -7.464579 2.6334498 -3.532817 3.3040795 3.942267 9.411299 12.949735 -0.85596025 -9.6962385 3.5216315 -3.4887702 -6.328933 5.693034 0.26181203 5.564338 7.9486704 -4.278539 5.7254376 2.6313555 8.120047 -1.4698622 1.6239774 -2.450043 0.19566399 13.126033 5.010067 -9.623938 -9.868357 1.9362049 0.91740245 -5.956236 0.9260205 6.9670467 4.7173634 -3.8372483 -0.5956428 5.27113 7.8427095 3.648713 11.159275 -0.9515789 -2.2211635 -0.30083582 3.4889867 3.526752 5.373213 5.4935327 0.5323252 -5.055808 0.21665838 3.1742065 2.7951677 2.8501196 -5.8581157 0.7852905 -1.4527278 1.775502 -0.1151718 -2.954061 0.6427674 3.8598647 -9.1366005 1.9104289 -1.9460758 -5.103167 -3.285233 7.45458 -3.3871136 -2.8839583 5.9125586 -4.21932 5.216656 -15.193982 1.831749 -5.6557403 1.9667647 -5.489584 6.5241103 2.1082063 1.6181766 -3.7297747 -4.5791354 1.7548668 -0.27713767 9.834918 -1.1324625 -5.808045 -2.1648123 -1.3825432 -2.1871676 1.8734567 -2.2835295 2.2403388 2.6067045 0.7608293 -2.7698703 -4.2594137 6.135769 6.788561 0.15375672 -2.062116 2.477824 2.0017552 -3.021094 7.0456142 -4.46567 -6.548688 -3.3183432 2.4415085 -5.759485 -1.3132054 -3.0256915 4.4779816 1.2497578 3.719422 -4.9403424 6.708228 -3.6244614 -5.063054 -2.4710538 1.7811694 2.8172297 0.8739611 9.820463 -2.7009149 -1.8073539 5.072933 -4.548621 -5.858992 1.3126688 -2.157401 -1.5270761 7.6824784 3.6599717 0.4397742 -1.4627191 6.988065 4.4507074 6.9738054 1.663119 5.638384 -1.2975737 1.933607 -5.4022408 3.8643138 0.15039504 4.607316 4.011732	9-hydroperoxy-10E-octadecenoic acid is a hydroperoxy fatty acid that is 9-hydroperoxy derivative of (10E)-octadecenoic acid. It derives from an oleic acid. It is a conjugate acid of a 9-hydroperoxy-10E-octadecenoate.
9571075	3.0081425 6.3204126 -9.336333 -2.1160688 -2.4206178 -4.2938657 -7.5962334 -1.1746665 -3.823177 6.7901006 3.0696008 -9.192158 0.48220795 6.663585 -1.7603121 -1.793677 5.5446863 0.046877027 -5.748456 8.605111 -1.4231676 -2.3413966 -9.579823 -6.3161206 -4.2405295 0.60748976 -0.69808245 8.35922 -5.2925725 -6.9520035 1.5228183 0.29254153 1.3961623 10.314707 5.682832 1.5972983 -3.4313838 1.2962548 0.12040712 1.1207447 -5.4317336 5.9760714 1.9987767 4.8736377 -4.1805296 -3.8195207 10.063514 -10.333069 -4.351437 -2.7284791 8.374099 -0.5128118 5.462527 3.5614429 3.9962676 2.9449162 -1.4544375 0.6586953 -3.2204957 -4.086853 5.201365 -9.69873 -0.5769601 11.568898 -5.332785 4.6065536 1.3112829 3.9848218 -3.3036404 4.9143395 1.8722185 5.282065 -11.96286 -6.3907304 -3.2329328 -5.9061403 -13.488223 6.451955 10.414364 9.912959 -3.7880497 -7.4018097 -2.5352576 9.339476 0.13784966 -1.0388054 3.6874588 3.8576057 18.717445 -5.07207 -9.408994 -3.875661 -3.1214528 10.028897 -9.255504 5.9227676 4.914159 -4.3619833 -1.0775169 2.5599954 7.079334 -11.234172 -12.484409 -2.3454897 4.378696 -1.7271247 -2.52037 -5.4873767 -3.5055315 9.958071 -3.1242929 0.9566593 -9.578503 -2.2449224 6.825001 -2.9248075 3.8931708 1.4738461 2.4079874 7.129107 3.7713284 -6.987727 -4.5592847 -0.9919319 9.655202 -9.292225 18.585297 4.6331606 0.8699657 11.184053 5.74453 2.5581396 -13.1124 11.320704 12.171726 -2.9208708 3.812739 0.5191208 7.598456 6.0812216 -5.355342 -0.65582895 -0.35570547 1.8699803 10.200765 -5.9470243 -5.4718122 13.353985 -9.189935 1.6806142 3.6174037 -3.1677053 -6.7296247 0.47935414 0.93348914 -3.0878093 7.7239537 4.701183 6.0822706 -8.476828 -8.08462 -1.3645823 -16.828024 -1.1936271 -0.31845775 -9.762972 19.089767 8.425473 -2.8442357 -4.685878 -0.49709862 -1.7347053 13.735528 3.3172004 -0.84268034 -1.8412714 6.505783 11.00802 -4.279485 1.4413395 2.4678092 1.7797943 -2.9330006 -7.977017 4.496318 -3.0911138 -3.4058983 4.336156 1.2748297 0.21588768 16.367899 1.370853 7.0408306 -1.5174309 -7.214189 -1.9063103 2.4456124 -0.152388 1.5744722 -0.54440284 -0.23259516 -11.768529 4.995793 10.195806 2.59378 1.8148757 4.583974 -2.2869685 6.2465806 6.6375294 3.313218 0.84534764 5.0778065 6.4300623 4.890259 8.873706 -4.0427446 -0.4139568 0.48191795 -0.49416283 6.799686 -9.348279 -5.213746 -3.214609 -12.425735 -5.3129306 4.934751 -5.516268 -4.4012637 0.14496475 4.041928 5.3063507 -0.5089387 -3.1485758 1.1747638 7.19752 -1.20436 -0.66708577 0.012500891 -0.6929579 2.4275217 -10.784554 -4.708506 -1.3664399 -3.8788843 -3.8216984 7.98648 1.2039808 -2.5259962 0.004226193 6.752975 9.043165 2.0200272 0.17141366 -4.160973 7.5700192 6.6341224 -6.9697695 3.2784188 -7.711162 -3.7432566 -4.532823 -8.00827 -1.356076 -4.020511 -3.5256848 -1.7579789 6.6619773 6.333514 6.134136 -1.9363424 0.33830118 6.935422 10.349165 8.670071 -9.897535 -1.1012199 -1.65985 -7.8706117 -3.5867121 -9.528969 -4.874179 -6.429371 2.6667757 4.0750475 -5.8502574 5.1253014 0.4449364 -0.7707118 -2.4515672 7.5144567 -5.8455315 7.851844 -1.4691321 2.305465 -14.993456 -0.756637 4.5264354 2.181182 5.248986	Cefepime hydrochloride is a hydrochloride that is the monohydrate of the dihydrochloride salt of cefepime. It has a role as an antibacterial drug. It is a hydrochloride, a hydrate and a cephalosporin. It contains a cefepime(1+).
16158172	-5.1590953 19.910973 0.14045146 -27.852957 4.251035 -36.57684 -11.590788 13.3277445 -18.800278 6.2022066 18.66486 -25.5313 3.4848802 -0.75272655 2.2831578 -18.753006 3.1624048 -2.063701 -32.579433 20.815699 -31.599733 -19.321524 -10.181532 -29.22731 -10.139158 6.6732244 15.675869 21.628714 -18.391376 -26.279354 -3.9984102 -14.383308 3.8058755 25.139263 9.008035 19.691051 -2.0118027 17.886934 1.0293821 29.362465 -10.608618 1.9682496 -1.0269594 -2.8856435 -33.083076 -8.771327 11.729712 4.2090597 -10.494418 25.972736 24.595854 11.243026 8.318917 19.92331 13.420194 -4.3436875 10.7004175 -0.09254791 -10.08766 -7.520945 -1.4358046 -9.34268 19.280031 10.933204 -21.208445 16.595604 12.928866 9.204724 -0.9582012 6.4408345 2.2863903 20.53765 -23.930096 1.3868749 -12.498278 -4.1772904 -21.604958 3.087679 11.77136 30.150864 -21.65793 -20.047531 -9.62157 21.907028 14.029531 -13.591785 2.1478853 10.711377 25.787445 -1.2256157 -3.6518013 -3.5073512 -7.5899568 19.204826 -1.9803246 5.077569 3.6359687 -5.4289007 -22.568838 6.925946 0.88089305 2.9140432 -22.805616 -16.23632 9.869995 -10.610851 -8.103031 -9.419589 -1.8436214 26.026459 -26.391102 -21.97851 -23.78127 3.7241597 14.22775 -13.798822 14.482803 18.8653 7.728758 27.07377 12.190659 -4.342318 -21.712904 -6.7641125 28.983398 -31.648823 39.73869 35.425293 -0.6180098 15.561168 41.26688 2.4709396 -28.782118 29.091438 26.939165 -3.8959947 -8.931341 -12.373521 38.05442 10.251527 -7.8595853 -13.414544 6.5108333 26.69535 40.672215 -35.20042 -5.355281 17.709965 -28.894188 1.8038143 19.460726 -8.04514 -27.060394 7.3384504 -6.241857 -4.4122496 26.544607 9.48376 25.883482 -23.579868 -34.47186 2.0196724 -19.986822 -24.040369 15.70107 -26.132933 45.064224 15.960124 -21.118252 -4.424768 -11.010187 15.954154 16.561144 2.6548097 2.6527066 -16.578474 40.074787 33.292408 -37.6786 -37.879627 29.543432 -3.437634 -20.609459 12.347737 24.822289 9.103351 -17.871302 8.807682 10.833645 18.453966 37.067062 19.280682 8.61492 -16.89735 -16.968615 1.4976397 18.039047 10.337681 4.36757 -8.508203 -14.417224 -32.228855 11.196375 21.662207 -4.39395 -3.2078907 17.265291 12.008169 22.650846 21.065945 2.1576042 12.684711 7.553761 -4.0073223 19.672865 15.031189 -29.511587 -0.4298699 5.83213 -2.3347206 5.9775925 -1.3726013 -23.827028 5.452955 -35.710426 2.810409 3.6569538 4.1445417 -18.277687 10.222753 0.36225525 14.9106455 -20.300386 -12.198347 5.7990904 10.317018 15.212625 -0.24888737 -1.806061 3.994041 16.043827 -4.002186 -6.566477 -5.4660234 5.644336 -18.269402 8.293826 -3.9798758 -19.702087 12.111775 27.454956 18.733688 1.7359788 11.528793 -19.888664 2.8404064 32.8688 -17.7014 8.712087 -14.193423 5.338788 -22.943987 -16.222263 3.2099986 -6.259413 -0.2774428 7.7810435 16.555088 24.368116 -4.507983 -3.3380518 -2.2752693 11.437004 29.359661 37.121708 -14.778687 0.90722686 7.309423 -7.708162 -8.164363 -26.639835 -10.342702 -9.045709 21.261549 28.198683 -6.853841 8.974308 3.5500097 20.992443 -9.1678505 36.694763 -4.8267555 26.96512 -15.549133 -3.0267217 -24.926474 6.3868885 0.05792173 16.807343 15.076163	Ceruletide diethylamine is the diethylamine salt of ceruletide. It has a role as a gastrointestinal drug and a diagnostic agent. It contains a ceruletide.
86289904	-0.98118484 19.886776 2.0838585 -33.17927 -0.9892002 -39.0443 -11.226035 12.130179 -22.388992 4.088715 22.199535 -29.729818 5.0684924 -3.0400438 -1.6229826 -15.272478 0.7857721 0.4707994 -29.022787 20.710909 -34.059322 -17.300108 -11.26034 -30.970158 -12.012065 6.1196737 17.125385 22.676184 -15.990552 -24.040707 1.4855833 -15.834501 0.67001367 23.141842 10.9383135 17.785114 1.6977524 16.113552 -0.6606009 31.85492 -10.980966 -2.0605738 -3.018328 -5.547765 -33.120216 -8.487847 10.137695 5.1695166 -9.598129 26.1077 26.356752 13.011944 1.83778 17.66516 13.572182 -5.301585 14.096864 1.4878529 -9.44906 -8.009429 -4.962716 -13.453017 23.319359 17.08908 -19.26373 17.1753 13.928581 10.074218 -0.13846302 5.7934704 -2.615904 24.240831 -27.710999 -0.61294013 -13.609974 -1.6408677 -20.559046 3.9209788 9.1012535 31.812452 -25.434301 -16.031378 -10.10773 24.61479 15.914242 -16.491741 5.805311 10.918371 30.528774 -1.7604969 -2.2248797 -4.794994 -9.459869 18.200806 -3.359456 10.621689 -0.32655722 0.80190766 -25.382105 8.14927 5.4996986 2.6127946 -20.866268 -17.341778 7.4615183 -13.1356325 -10.428378 -7.28129 -4.401395 26.081064 -21.459974 -25.685349 -26.829525 6.197487 14.751721 -14.995627 13.8212385 21.86861 10.558856 26.276508 11.624468 -3.6902668 -21.634832 -1.051886 28.138348 -33.75186 39.280132 40.740063 2.3444822 11.771889 44.53544 3.7409909 -33.071217 28.21494 28.298582 -5.2075977 -11.781544 -11.309705 40.079773 4.327407 -9.325171 -12.550472 7.819563 25.794052 39.412926 -41.77882 -5.9088044 17.389286 -28.745747 2.1060367 15.864535 -7.3532705 -28.91627 11.450925 -6.5452213 -4.3903446 24.668058 11.495064 24.973095 -22.026869 -31.642847 -0.5764641 -18.887081 -28.617208 12.29236 -27.527071 48.047985 16.030216 -18.442291 -3.5124443 -14.592854 17.992655 14.132174 4.033832 -0.7576372 -18.223808 41.169197 34.609333 -45.458138 -45.092266 33.66851 -4.9890466 -18.922022 14.796887 27.969406 9.358694 -16.83923 10.485273 9.559079 22.984314 35.61653 18.947235 7.3928776 -21.937384 -14.98585 0.09995884 16.255146 10.88954 4.8456116 -7.179204 -10.147439 -26.613474 11.355124 19.190548 -3.9683304 -5.724101 20.937551 12.605925 21.449194 20.796469 6.627079 7.1380625 6.096491 -1.376898 15.354515 17.265656 -30.157492 -0.41505527 8.027726 -1.4839281 7.2376595 -0.43798167 -21.655428 3.3132482 -39.55269 4.0819416 -2.2567217 5.462885 -22.950329 14.935468 1.5506299 15.24566 -24.148218 -14.180291 11.556581 11.202869 12.326903 0.6678622 -2.2253559 4.9403515 13.748897 -2.2821357 -4.6894765 -5.375628 6.408814 -16.745584 -0.8130864 -4.323157 -23.764847 13.343947 28.57851 20.920624 2.750133 11.274213 -19.562246 1.7503759 28.476654 -15.420649 10.402517 -9.3882885 2.8079836 -21.281715 -14.747584 4.6457133 -3.0356708 2.1309152 8.2979145 15.931315 25.100466 -7.4553413 -3.583652 -3.5780723 8.201744 23.299768 37.697376 -16.681202 -0.07664953 8.776995 -11.989183 -6.503576 -25.564072 -6.0605226 -11.171 21.805065 28.756672 -3.8037975 8.444408 4.064056 17.536253 -10.798976 38.2749 -3.636095 26.829514 -19.034187 -8.037903 -28.712063 2.1512973 -0.7582775 14.248693 14.918041	YIIKGVFWDPAC is a twelve-membered polypeptide comprising the sequence Tyr-Ile-Ile-Lys-Gly-Val-Phe-Trp-Asp-Pro-Ala-Cys. Corresponds to the P34165[22-33] fragment of mating hormone A-factor 1 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has a role as a Saccharomyces cerevisiae metabolite.
56927761	4.564144 6.7278976 1.7158505 -6.3237205 -1.6161544 -7.4773026 -4.2346826 2.570107 -8.010737 6.1777544 10.1816635 -7.093488 3.320588 2.4097672 1.232679 -5.0951076 2.8765035 4.486659 -10.607665 3.5134187 -4.490129 -3.6786797 -1.6704369 -9.225129 -4.8651896 6.3667393 3.8723114 11.308242 -4.9645452 -6.0250072 -1.9596721 -5.590696 -2.8927333 5.3836656 10.865891 6.2807226 -1.2631935 8.167955 -0.44115123 6.4494004 -0.1397402 -7.3485756 -0.21944037 -0.7183226 -7.781666 2.1710727 -1.309737 1.0889368 -2.6774933 2.838623 7.3110776 4.331802 5.1857305 5.4590254 2.7741318 -4.013484 -0.8889272 0.13465375 0.79862577 -3.725612 0.31267694 -7.8613005 -1.179124 9.047521 3.352004 -0.42157483 1.9151793 0.19956958 4.933016 -8.093775 4.711953 -0.5278048 -5.2855563 1.8880146 -2.0503528 1.2514791 -4.7666516 6.3048654 1.6183168 3.1910455 -4.064998 -1.3872982 0.72458285 8.348141 2.2278981 -1.0717788 -1.8591764 0.8909535 8.164609 -4.8930855 2.6346812 4.0220394 5.940525 -1.6897602 -2.039333 0.5687711 -0.39498773 0.31822237 1.0663545 3.404225 4.436715 1.1298623 -5.219682 -1.8786961 -6.8227367 5.546975 -1.5408651 0.26519084 3.9619803 7.552024 -5.7724214 0.9664912 -9.890275 -3.631434 -0.051424805 1.3003697 -4.7197833 4.562324 5.3192587 8.26653 12.612455 0.123363815 0.17476526 0.7810179 6.607299 -15.847823 8.204194 10.659313 -3.1757402 6.8963823 8.820342 -6.278189 -3.8801334 2.3309152 6.4806085 -4.2721424 3.0853364 1.184061 11.704705 2.0589588 -3.700975 0.6310657 3.620055 5.675595 8.747345 -12.56129 -3.6418555 7.733701 -5.3402157 -0.77620614 -0.30222493 -1.2245094 -8.320966 1.902305 -1.660364 1.0505931 0.99244666 8.563436 12.323906 -1.1158079 -9.829726 5.9072533 -1.4106839 -5.7182946 7.329351 -0.23048057 3.2747104 9.0762825 -3.6527638 5.0303783 0.29110572 8.40015 -1.7947457 3.1448328 -1.759834 1.4512451 12.168076 4.037916 -6.2232127 -6.9135113 2.9576504 2.3170786 -6.2584777 -0.40156707 5.7971706 2.907752 -5.2768693 -0.6093907 4.0906854 7.2475486 3.879056 11.027109 0.65739614 -2.4588513 0.80552983 5.346774 5.7737756 3.8845778 5.6958423 1.0752993 -1.6558559 1.2962177 2.6296961 1.4271926 3.5381303 -5.1821504 1.1930306 -3.9594212 3.2127695 -1.7033443 -2.888233 1.5622611 5.2319694 -8.183644 3.167251 -2.987018 -1.6662225 -5.7442904 5.52301 -2.8109999 -2.2358987 6.885788 -4.5314217 3.939536 -14.193988 2.5166264 -6.250009 0.26444274 -4.970373 5.5422306 3.6388845 2.063009 -1.4677652 -4.987798 3.4653006 -1.0020738 8.518961 -3.5883894 -6.196353 -5.4540987 -1.7034732 -1.8524381 1.1727314 -3.8728423 0.863943 4.3726454 -1.4509985 -0.5430837 -3.8061497 7.5692244 7.6570425 2.1756501 -1.3416865 2.0339239 2.829824 -3.9445934 8.212697 -1.753971 -7.7561407 -4.66508 4.3663526 -5.755405 -2.093728 -3.2832804 3.0658836 2.5518117 6.236725 -3.2711198 7.705907 -2.9095874 -5.437169 -1.9562346 2.2711024 3.185809 -0.11241545 10.107177 0.17940143 1.4098548 5.168901 -4.6568418 -6.651651 4.3561172 -3.8258827 0.5813218 7.6200914 5.3753943 0.8287387 -2.324815 6.8630314 5.0577054 6.6186447 2.896636 4.4905124 -1.3030994 1.6788275 -2.7702162 1.5208583 1.5960066 4.2237363 2.6704292	(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate that has R configuration at the chiral centre. It is a conjugate base of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is an enantiomer of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate.
447545	-2.639276 6.9268575 -5.684486 -1.4853352 -7.2051105 -11.250708 -3.9387848 0.9007267 6.393738 6.251989 7.7289834 -7.0487914 -0.241655 15.345872 11.00288 -3.8592975 9.49021 -6.067801 -27.915085 14.772671 -7.7865443 -16.906107 -10.023633 -5.3860774 -9.947212 -0.045739964 -2.47646 13.624781 0.7657292 -11.803806 2.432643 -4.951954 6.052584 14.467183 14.687009 2.4612012 -0.8611492 10.685438 4.1618414 -3.1749117 -9.325892 8.062383 4.245131 -7.227229 1.7747078 -8.85146 8.808661 -5.076115 -2.8088627 17.152452 15.590397 -7.2187715 11.366947 5.3859673 10.700423 5.2970014 -10.685194 1.7020161 -6.422674 -0.31040946 1.8980526 -5.799169 -4.351705 12.812129 -7.253919 2.8667781 5.707498 6.8794255 1.6882248 -2.190969 -1.1229353 5.3790946 -10.2005205 2.5374298 -1.4465493 -4.337625 -18.669107 19.179098 9.211869 13.944089 -8.963662 -5.743254 2.2984824 8.060596 3.1150377 -8.229608 4.347688 -7.1743464 18.247284 -6.953001 -2.4534461 -4.7858725 -1.1479782 2.306389 -3.1992042 1.6274385 9.275307 -0.07229467 -2.9841714 -3.1390274 7.080404 -11.534132 -15.6295595 -2.6953368 13.182791 3.6802883 2.065266 -10.898117 -1.2373488 5.23063 -7.928836 3.228132 -1.3518577 -2.0688674 16.007809 -6.0220814 0.014550187 2.4658651 10.352931 10.206084 4.9166713 0.19242698 -11.531422 -4.7235236 11.821744 -22.694904 17.758966 10.117557 -9.956633 8.704619 6.8818474 1.7752857 -19.340412 12.177465 23.060041 6.0223594 4.046732 -6.058932 11.786018 16.182459 -4.0964084 0.63413465 -3.3708 5.18209 19.255072 -10.534732 -8.541728 12.389615 -13.688241 0.26405793 9.544624 -1.2440695 -18.644432 7.5191035 -1.867982 3.5288045 16.651205 6.9566197 6.027341 -11.925431 -12.802883 0.11666419 -8.307085 0.19913962 8.378077 -7.652651 27.859299 14.297014 -15.786937 -4.9183135 4.4123106 7.5212674 9.652316 -0.70214033 -0.54414374 -2.6754901 9.855974 8.024066 -3.0488808 1.828268 -2.6398737 1.6448078 -12.915289 -2.4861615 1.8629568 -2.4951742 -10.905736 1.5354472 2.3215113 1.7377255 8.955616 3.5568857 0.48815075 3.204603 -0.048120063 -0.43806726 9.429429 -3.1560202 3.6813762 1.5287684 2.3066192 -8.71277 7.0788927 14.660895 3.2711544 0.3936312 0.20516965 -3.50004 5.4797063 10.073428 -0.7308862 5.9091363 -0.5406189 -4.573048 5.2873425 7.842462 -3.3249733 8.187486 1.9112641 -0.7527273 4.739576 -15.044815 -5.2781835 3.650231 -11.805882 -7.638851 0.53697586 -2.0486333 5.333163 -0.13035876 7.111961 14.469283 7.594569 -1.3176283 -1.8818598 1.0198022 0.84013253 4.5022926 -7.464056 -6.104033 -0.6177403 -10.7549925 -8.105863 0.7227038 0.95194024 -4.6841164 6.3578186 -5.2499466 -12.188473 -6.971546 4.263447 6.3492875 6.509509 7.903439 0.47320276 7.245313 3.238925 -13.98604 -0.7492243 -2.7811723 -8.227688 -2.770457 -7.1258354 0.8077069 -8.195763 -4.992202 0.9238158 0.70050657 9.102213 5.1737237 1.5781748 -5.520364 0.9372148 10.057128 19.151777 -4.68987 5.19031 6.560786 5.5575933 0.298788 -12.395158 -11.406993 -5.6061172 14.824935 12.905581 -12.655527 -6.8282166 -1.502181 11.725085 4.57063 4.9396787 -5.044932 20.640707 -6.107032 4.2043486 -15.889337 3.7694075 -4.5034294 2.6952999 7.711663	Neocarzinostatin chromophore is a naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1aS,5R,6R,6aE,9aR)-5-hydroxy-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-6-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside. The chromophoric part of neocarzinostatin, it is tightly and non-covelently bound to a 113-membered apoprotein, which serves to protect it and release it to the target DNA. It has a role as an antineoplastic agent. It is a monosaccharide derivative, a cyclopentacyclononaoxirene, a D-galactosaminide, a dioxolane and a naphthoate ester.
441709	10.772151 8.371762 -0.51756346 -2.6410985 -4.200399 -1.8466623 -9.537778 -1.906586 0.33586574 7.965605 7.7240133 -5.629353 -2.7308342 13.878462 0.43617934 2.408415 15.317569 -0.8217774 -6.736178 6.877728 -4.1169324 -5.9430346 -11.8753805 -0.21244153 -9.70515 0.80095774 -0.85225844 14.551741 0.23551843 -2.26626 4.667704 2.5764866 -1.5716223 5.953778 12.27246 -5.116287 0.07202713 5.6936626 -4.291413 -2.92442 -8.235045 1.793625 14.252017 -0.4477111 -0.26449615 -3.8391612 1.4907932 -2.96046 -4.294271 2.5858698 7.219407 -6.0309124 2.2102978 -0.5905183 0.4950936 8.661266 -1.8006334 8.814079 -2.402395 -0.08012785 8.553508 -8.156057 -4.9931183 15.305071 -1.0786213 -3.1860907 0.8278028 2.5613286 4.0053153 -4.3260417 -5.823705 0.22972475 -3.8755689 -2.2093384 5.275726 -3.4505239 0.7175806 14.801611 4.9595366 4.8477187 -6.0821857 -3.5182667 0.53173614 9.473982 2.8657422 -8.067063 5.1557746 -6.160711 14.666849 -5.9315495 4.0277815 -1.027573 -6.3189063 1.9782486 -5.6327066 4.9388394 -3.120883 1.007522 -5.286069 -1.4819958 3.7771258 -9.420248 -8.491373 0.6890942 7.801275 6.5600185 -4.679062 -8.124584 -4.9620934 9.200143 -4.7650456 4.2912517 6.0190406 0.8205283 11.753086 -8.055262 -2.3515582 -2.2356658 8.875936 6.284281 0.3662972 3.6264012 -6.1455245 -1.724495 9.389846 -10.89148 9.186364 2.577537 -1.9927161 7.1993117 -1.3082786 1.7098482 -12.930989 4.7046895 10.779468 3.3069682 6.005519 2.5462463 7.23125 6.350476 -2.8191636 -0.3334549 4.088143 4.641468 0.5527477 -2.2950656 -7.083486 9.081262 -4.562326 0.5498488 -4.990323 1.4274786 -4.1839676 2.7379365 4.5432014 -1.1611274 5.010726 6.2091846 6.96497 -3.076433 -6.10318 -0.22191224 -7.369814 -3.3482678 -11.4655695 -1.6222734 11.333862 2.6132655 -3.956034 -4.902692 -2.3416662 3.085376 1.7040521 -2.5811589 -2.8777928 -1.7287755 -2.4135597 5.371809 -2.2020118 5.158811 -4.145823 4.6557846 -5.5048695 1.2769108 6.1728983 -1.6445365 -1.3367157 -1.1987576 2.2143178 1.5483346 8.430397 2.7238946 3.905709 -5.441279 0.88344324 2.8719225 5.9158187 -2.6950548 3.2796118 5.698886 5.316663 3.0444891 3.9458966 7.440247 6.065192 3.628813 5.5945096 -1.4064277 1.3749354 7.312803 3.1258688 -2.8136325 -5.7037334 -5.897645 2.81289 2.2889388 2.1603272 -6.825101 -0.954625 3.1517916 7.1357656 -6.865366 -3.3469896 -2.9230816 -0.006963998 -9.335634 -4.632551 -1.4621222 0.9896281 5.691652 -2.6027584 -3.3060904 7.0135436 -1.033556 2.6849222 5.581939 2.1932368 2.1651525 -1.8322232 -8.95235 -4.293467 -4.693591 -7.5268474 1.8269401 -6.5075173 -3.0929222 -0.6719407 4.966064 -4.7503023 -5.6645393 3.6899521 2.4904552 0.8805483 2.1214585 1.3675086 9.8545685 5.1846128 -7.6357613 0.38035014 -2.2453344 -9.709756 2.0242746 -5.284175 -0.91024756 -7.0207844 -6.5932403 0.121806994 -2.4841883 5.382706 0.61308753 -1.9857649 -0.4431204 -4.304602 7.255477 8.799183 -2.6731055 -2.7355769 0.013517797 -5.8325467 -5.3219833 -11.305461 -5.691245 -3.7724895 1.6983218 -1.367255 -8.803472 -11.858163 -2.8223462 6.926123 2.150401 1.4565157 -3.2198977 14.936754 4.383888 -2.4298866 -13.3513775 1.5095577 -5.445278 -0.060379855 8.138211	Atisine is a organic heterohexacyclic compound and diterpene alkaloid isolated from Aconitum anthora. In solution, it is a 2:1 mixture of readily interconvertible epimers at position 20 (the carbon attached to both the nitrogen and an oxygen atom). It has a role as a plant metabolite. It is a diterpene alkaloid, a terpene alkaloid fundamental parent, an organic heterohexacyclic compound and a secondary alcohol.
91828244	-1.1379718 9.539809 -2.7444909 -4.9263678 -1.9422903 -11.639363 -15.180542 2.2475667 -4.967576 3.96401 13.65621 -12.741462 0.9866029 18.558159 7.1763253 -2.5220604 7.8491297 2.1536863 -12.927131 10.07737 -7.0413265 1.6761825 -2.366355 -9.919813 -2.89692 -1.9465572 -1.2455225 15.558844 -3.920717 -4.824789 1.3049409 -1.6817721 5.266172 5.8387156 2.989822 5.409431 5.9260387 3.1951034 1.011895 -1.5695044 -3.0221229 3.4873564 1.1825104 -6.6925144 0.1742438 -5.9220777 11.047123 -10.194196 1.7577151 0.8305786 9.555088 -3.0069802 3.368182 4.14537 -4.2221146 0.18721932 -4.75195 -5.1913285 -8.3543215 -3.6583326 -1.7174647 -0.6975074 -4.3397284 5.8839197 -0.83080506 -0.15442026 -1.9972446 1.4642324 -0.445619 3.5167854 1.9334458 2.9565942 -3.568443 -0.24741386 -2.711984 -2.605028 -9.277185 14.185511 11.935482 12.999781 0.25702018 -6.551339 -0.2814144 4.7172065 -0.45414555 -4.3076544 -1.8994554 -6.746077 16.047255 -7.159544 -4.1526685 -9.8848 1.363715 -0.31352168 -0.030879859 4.671482 -1.9441626 -0.7660275 -7.749837 0.92729163 -1.5969695 -9.878106 -8.922724 -3.5371153 3.2312825 3.614426 1.3080598 -9.346466 1.2820301 4.299616 -3.2776434 -4.4627867 -7.0563083 -5.365391 13.391422 -6.826162 1.9581395 4.8637724 5.0220203 8.545937 5.295264 -2.458488 -5.2982984 1.7309717 12.598701 -11.90732 11.294429 8.880373 -3.1312816 3.5967805 6.0935845 0.6070993 -14.742679 3.0277324 13.16431 5.316875 -0.49441707 -5.5221705 3.454325 10.349788 -3.7370105 -0.46140242 0.42070526 6.625881 11.763749 -10.023785 -5.408252 3.97593 -7.4501987 2.9990792 11.023085 -7.1987863 -18.108332 3.043418 -3.5227213 0.2045624 3.9290552 0.8044436 4.78763 -11.216471 -5.441126 0.034299616 -7.8861375 -4.889945 8.020852 -7.9523926 13.91375 7.7391863 -3.4007936 -4.455336 -1.8323401 -0.8996243 9.581346 -1.8259375 5.3185287 -3.5476065 2.4552956 1.9504174 -7.69328 1.1430776 11.082346 -1.3000487 -7.138385 -4.4943542 8.184158 -3.74206 -10.131975 5.361725 -3.8247612 2.3598123 11.472673 -4.163867 2.5142248 -3.9581497 -6.7217975 -0.37999368 4.791169 -5.264573 0.5769366 0.3436995 8.875603 -9.06648 3.4686978 2.7783687 1.9917145 4.7286887 1.6816938 -4.393581 9.436905 5.216792 -1.9105085 9.895364 3.883024 4.440747 8.516428 2.2143269 0.6652952 3.1833951 -4.455819 -2.100518 7.86929 -14.46268 -9.664704 -5.6086397 -9.133098 -0.32671905 9.821556 -6.3618627 1.1834455 -5.311471 2.2146132 12.266272 3.041978 -4.4918356 -1.1316524 0.9921267 -4.0916963 0.7343528 0.18146896 -1.0889175 -1.1547036 -11.608876 -7.886088 -0.5717626 -1.4419451 -1.7563956 5.278148 1.574615 -7.268034 1.6516745 3.6394076 9.016627 11.224335 -2.0400152 -6.7111535 -0.83127415 5.597843 -7.048162 1.4326696 -10.566325 -2.9796162 -5.9403615 -9.463772 6.020469 -11.887156 -0.45064172 -4.3860736 2.1882622 0.77771074 6.961318 3.2521212 -5.1423697 3.274435 13.3555 14.184528 -6.710519 4.876865 6.731335 -2.7910786 -3.5689502 -14.657727 -6.4793587 -10.621994 8.977836 5.122815 -4.789073 6.4744287 -1.5200968 4.6000905 -1.9444213 2.2018342 2.410221 10.564392 -6.0041614 3.7929492 -6.2262945 -0.74545735 0.8330617 1.3486799 7.4117875	SIS3 free base(1+) is an ammonium ion resulting from the addition of a proton to the free base of SIS3. It is a conjugate acid of a SIS3 free base.
25164055	1.0082271 10.855384 -4.0867515 -4.3348827 15.900545 -11.968347 -15.180541 5.6320844 -14.416224 8.184931 16.761395 -16.480719 6.5019455 27.304224 9.246603 -11.182934 -0.3625459 5.524645 -18.04433 7.840524 -3.677754 -2.6009085 -4.3117185 -11.035071 -2.402756 6.726568 -5.846223 16.122452 -5.7858877 -19.637892 -4.2180405 -8.443377 3.790525 1.1574376 4.32202 8.630259 4.452077 13.967512 -2.0494266 2.1453395 -5.6767564 -3.3996496 4.8786364 -2.8856888 -13.669049 2.9687295 15.911126 -10.340509 2.0231977 -11.770317 12.209241 -4.088789 10.783204 0.9035486 -4.379097 -8.25237 -8.978209 -8.311456 -7.5022807 -5.704505 1.9825674 -3.4896953 -2.6120625 6.712873 0.27618983 7.829782 -9.118214 -4.147792 -6.1941934 -5.1474137 1.7306752 2.4103048 -4.469778 -0.2257881 -2.0600445 -0.6262144 -16.814377 12.439132 12.519199 15.843417 10.600603 -4.4922957 1.2225193 8.134317 -7.459898 2.8510013 5.415856 -4.3585186 18.220425 -5.7701783 -8.64023 -9.8954735 10.149202 -2.9239328 -2.9475074 6.3770795 -0.15104112 2.1094844 -11.491999 7.9085894 -1.5557241 -6.5003567 -5.9198003 1.9173875 -7.435585 7.573816 5.7786574 -11.838653 8.209735 15.955484 -6.583686 -3.0124722 -21.435635 -14.822859 13.796519 6.447529 6.813915 5.655052 0.27040616 18.085287 15.516727 -9.485128 -7.4842415 5.934271 17.274406 -34.768337 18.890102 16.460382 5.905272 11.115807 11.664371 -11.366521 -14.854974 1.7400728 14.574837 9.515469 0.11322656 -11.742206 8.236005 7.9656124 -8.438676 12.7242155 13.985105 3.2110093 27.107635 -12.073134 -5.254027 11.634703 -12.526416 2.3230546 20.772198 -14.806238 -28.465635 3.1458707 -10.39355 -0.30271512 -2.589882 5.5020204 17.22615 -13.9327345 2.695056 8.654493 -15.062227 -6.992849 15.316061 -2.5360994 17.119724 14.368828 0.9295206 2.1253827 7.1892605 7.543416 12.500095 5.9228663 8.379327 -2.662292 19.522467 -1.8421662 -18.166653 -2.779484 13.913817 1.4680874 -12.82766 -22.301563 12.77476 -4.110084 -25.752293 8.779533 -7.653531 0.76720047 31.709316 6.048169 -2.9133902 -4.455085 -4.4762173 -1.7248539 3.5457892 2.5269575 3.620929 2.7844262 8.530016 -19.749231 2.037844 -3.9561837 10.880168 2.7204447 3.0905159 -15.2865 13.782704 -1.0337958 -3.2962663 13.373468 9.310531 3.8331988 5.446236 5.652175 -1.5982878 7.8109684 1.4714506 -9.260273 9.046013 -10.954844 -13.586115 -12.327265 -18.060175 -3.4284592 0.92566067 -10.8013525 7.575946 -3.5331473 12.513057 16.37982 6.625901 -6.9575877 -0.04165732 -4.662996 -3.064674 -1.3545444 -9.32048 -1.734563 -0.7513482 -17.452246 -8.831019 -2.3847177 -1.0470814 3.3379374 9.9178 1.6417304 -9.445067 8.636231 3.9875405 25.899866 12.690472 -1.934989 -4.393124 -1.3930295 10.0634575 -3.5300007 -9.637553 -23.863068 5.137059 -10.453859 -17.086107 -3.0035295 -2.7238317 0.26063162 -0.5178607 3.620761 6.026439 5.8352003 -1.3903126 -5.9173126 9.827425 22.337305 10.907822 0.037026405 4.806164 15.107252 -1.2434106 -9.988971 -12.077157 -8.285079 -13.081692 11.442767 7.0964804 1.8204881 12.482179 -0.96914375 4.9142847 3.285008 7.7399783 10.754347 11.595335 -6.152783 14.923236 -9.917365 -2.5216656 13.1060095 8.513652 5.1063247	BoBo-1(4+) is the cationic form of BoBo-1, a symmetrical cyanine dye. It has a role as a fluorochrome. It is a cyanine dye and an organic cation.
1152206	-0.71032274 4.1670365 -2.3468473 -2.7235537 1.026927 -6.541195 -3.246812 3.400535 -2.679889 1.4365075 2.243397 -6.010487 0.047422104 0.60273445 0.18830127 -1.9762535 0.5843433 0.13704927 -7.9326677 3.2224379 -3.6557488 -3.716982 -0.59227026 -4.855641 0.43355033 0.23698488 -0.35889474 3.09762 -1.857094 -4.9605017 -0.7357344 -2.2568965 2.0865355 3.1925535 0.89065254 3.7893353 0.034313157 3.1411564 0.9021339 3.4144497 -3.1961203 1.9268453 0.3898391 -1.6344886 -5.0305514 0.101382636 2.147747 -0.29154536 -2.1487255 2.7385654 4.1363263 1.2596647 0.7446204 1.9412113 -0.77779603 -0.95144314 -0.8073421 -2.9466498 -2.0591629 -1.8283103 -0.30043325 -1.9946171 2.244598 2.418991 -3.5867949 2.887164 1.3896048 2.6740444 -1.597642 3.257547 1.259268 2.830616 -3.5554228 0.16158903 -2.0399084 -0.63490355 -2.8169305 2.4868584 2.9223397 5.975654 -1.3967557 -3.2278266 -0.16357777 2.6057673 0.46061245 -2.82359 -0.07778108 0.5693717 3.7343633 -0.16530812 -1.2857684 -2.5913186 -0.6117078 2.6777468 -0.59630424 1.359259 0.7434697 -1.6318865 -4.769106 -0.57218075 -0.023564983 -0.47326806 -2.9542367 -2.2438645 0.8825956 -1.111069 0.18742391 -1.704196 0.5130473 0.11095342 -1.582239 -2.9377425 -4.329896 -0.44726244 3.5727272 -1.388671 3.7680774 2.3358476 1.4445497 4.15578 0.60670185 -1.3588953 -4.796918 -1.098514 2.872117 -2.769639 4.9292574 4.9437814 -0.41850203 -0.26692635 5.5312386 0.92457795 -4.197018 3.0323002 4.302095 0.57873917 -2.6470752 -1.8985006 4.164877 1.8127171 -0.36478534 -0.7246106 -0.43846026 2.7033389 7.7936344 -5.0058045 -1.7216808 3.052466 -3.5523999 1.304834 5.398287 -2.7219048 -6.7233853 0.7349547 -1.0837604 1.623504 4.8050466 1.2719522 1.764524 -3.9155111 -2.4692981 -0.8914761 -1.83955 -2.6374488 2.5014684 -4.1514645 8.359939 3.19599 -2.2357962 -1.8927672 -1.1501422 0.08905412 4.9614873 0.20338099 1.9262465 -1.158746 6.111826 1.5211387 -4.1231623 -3.7867382 5.4528074 -2.3553703 -4.6423416 -1.93122 4.3443427 2.2077694 -4.6851015 0.5888774 1.5184541 1.556513 5.936543 1.1998271 0.87066424 -2.6158643 -4.2653594 -0.08856471 1.7438024 0.97580373 0.023127858 -2.0472744 -3.4127953 -5.1841273 0.7539861 1.7277794 0.76017046 0.011494905 2.7890959 -1.337321 5.334318 2.7160718 -0.11764698 4.154982 0.9176195 1.8690186 3.2238798 0.8755913 -3.0891995 1.1496228 1.6544697 -2.180844 0.13659677 -2.0466833 -4.582532 0.7026877 -7.589324 0.8270429 0.2856876 -0.6229635 -1.6143892 0.061470784 1.9092937 6.986601 -2.0809817 -1.5690935 -0.20662558 1.4716693 1.1976573 -0.8317785 0.6875601 -1.3327386 0.3123865 -1.6641241 -1.3879205 1.2495387 -0.5436921 -3.6850154 0.91553277 -0.5437878 -2.9341192 1.5219039 3.4871783 3.6615992 0.27743083 0.28379613 -3.0378711 1.3593 3.4752638 -4.4811697 1.549974 -2.7671046 -0.2638802 -3.9132645 -1.6911339 0.81034094 -0.6692853 -0.5146832 1.3162086 1.814158 1.8024148 1.216406 0.12700674 0.19752322 2.593107 4.7974453 5.6961675 -2.3158767 0.9349466 0.66459906 -1.1589403 -1.310472 -4.218621 -3.680125 -0.75348556 2.895408 2.9437501 -2.29145 3.6095245 0.08487237 1.8959973 -2.4867327 4.798093 -0.903514 3.1119883 -2.5459664 0.12869993 -4.447218 1.5941185 0.68174523 0.7454747 3.1481616	D-kynurenine is a kynurenine that has D configuration. It has a role as a human metabolite. It is a kynurenine and a D-alpha-amino acid. It is an enantiomer of a L-kynurenine.
10462091	3.742704 8.227018 4.441714 -15.690439 4.0153694 -10.685341 -5.609291 11.598081 -11.503424 5.71612 10.987931 -18.097635 0.54033387 -6.7529135 -4.2437882 -7.5453234 -5.095012 9.291316 -18.346695 -1.0811061 -13.066969 -8.8493 -0.051124364 -26.23479 -4.0153017 16.63107 2.1051013 14.069481 -11.111156 -11.612756 3.5363624 -10.820706 -2.035748 11.856712 12.606078 11.985878 -11.509016 27.54851 -5.9418826 15.033913 -5.7950315 -18.948862 -1.3891544 -3.8782141 -18.995914 -0.67481184 -5.9963756 8.185549 -1.7158189 15.003241 13.608339 7.750789 11.288039 10.660205 10.04182 -13.694565 5.431156 -0.91969484 1.0869303 -6.1650066 -3.9180903 -22.006367 5.403697 24.425997 11.945883 0.94020116 -0.9153316 -2.6104493 3.5659916 -3.0281878 -1.5733206 -3.2760634 -8.675465 11.6805 -5.4282484 0.6233153 -1.4684656 10.2815275 1.8435313 2.7656653 -14.919109 -4.8162613 1.2322286 13.934786 5.498746 -2.4313796 8.714828 6.906984 24.501165 -9.881894 5.23464 11.611042 9.507649 -2.006361 3.61297 -0.16813186 1.8560432 0.9108661 8.9443445 16.019197 11.063476 10.240094 -10.16658 -2.253449 -15.322079 8.361752 1.8542286 6.818425 6.5696936 17.121778 -9.849792 10.125476 -15.087387 -3.4890609 4.2169995 -3.9748347 -3.667831 8.557594 12.051586 19.22222 21.63137 9.382559 -16.411074 -0.912499 7.189779 -26.07882 13.426022 21.730318 2.3223531 10.943642 22.305912 -11.516678 -8.022856 9.361464 13.639676 -6.2252555 8.017136 4.930361 27.31406 -3.2879968 -14.08727 1.9789001 2.28059 10.676344 22.462038 -29.234467 -9.93377 20.988161 -15.608637 3.1826718 6.8883924 -0.32332677 -13.422086 6.881346 -10.410464 7.003333 12.350129 20.218105 28.37005 -1.237525 -18.655315 3.1444213 -12.190678 -15.153488 15.003354 3.6148481 13.12329 16.238842 -8.267606 15.01539 7.2592196 18.323994 -2.615866 0.21252996 -6.209976 -1.39257 27.979029 12.921181 -26.317873 -28.558878 1.6685536 2.2348359 -9.956968 4.7755766 14.6747055 8.958989 -2.6860769 0.8969515 11.855611 18.894505 5.2848554 24.24923 -7.0283875 -1.6043966 -0.9804331 3.1858597 0.84175324 14.266299 10.220448 2.1756544 -12.516356 -1.649673 7.4229193 7.1756625 4.3266006 -16.053696 0.6498406 1.3317051 0.22351266 1.1050315 -6.0721273 -2.5642176 10.138094 -16.391958 -0.5674468 0.23954685 -15.574096 -2.5969265 16.721268 -8.172132 -6.810886 11.044045 -8.907665 9.516956 -34.81396 3.8461168 -10.066933 1.196371 -14.574541 16.503412 -1.3181536 3.1726222 -12.271554 -7.8905826 2.4676728 -0.5523677 20.781857 2.4460583 -8.973849 3.0294814 -1.4897754 -7.289376 7.430383 -5.2474174 9.469915 7.7612967 4.5781817 -6.4813595 -8.316135 15.068844 12.27182 -1.3040622 -1.9812205 6.050841 2.5663562 -7.1816506 11.587445 -14.594464 -13.667507 -7.308504 3.5562394 -11.555208 -1.1247847 -8.150586 10.978618 -0.2676329 1.7005289 -12.544674 16.60249 -7.2432065 -9.418285 -8.3953 0.40089893 3.974239 3.3915899 21.774315 -9.161027 -9.076796 14.092525 -7.6831994 -10.113808 -2.072852 -4.777414 -3.9384923 19.455442 7.42976 1.9321476 0.3518368 13.869586 11.31477 16.911732 4.3529997 13.444086 -2.343649 5.8162317 -16.674196 9.897094 -0.62140393 9.583928 10.757028	N-tetracosanoylphytosphingosine is a phytoceramide compound having a tetracosanoyl group attached to the nitrogen atom. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-(very-long-chain fatty acyl)-sphingoid base and a N-acylphytosphingosine.
10070991	-0.9622453 3.9446216 -4.1123104 -5.551444 -2.1370327 -8.659584 -5.3321424 2.8889048 -1.6145775 4.838364 9.610744 -9.122684 3.942214 12.795227 8.546583 -1.8045945 8.447418 0.42411792 -15.912273 1.4313977 -1.7239387 -9.970531 -1.751233 -8.948942 0.20033777 -0.7491963 2.3877153 15.800097 -4.0203385 -3.0799093 -0.5347132 -1.9476177 5.7221594 5.021712 4.50098 4.3932385 1.0184929 3.4484622 -0.12172197 -4.332844 0.9425534 0.43002528 0.6678101 -10.080375 -0.49235722 -2.6318803 7.867403 -3.8617115 2.1806688 9.905996 8.037489 -2.295876 7.119073 7.63251 0.85073495 3.120958 -9.374094 -4.2258983 -3.2925935 -4.659883 -0.38723776 -4.6190867 -2.481563 6.3621244 -2.8691452 -1.5101717 3.6667309 2.00366 1.1488407 4.8036995 6.459872 0.9829191 -4.4674835 0.7831147 -2.0764477 -4.6264625 -10.157395 11.329516 10.616066 3.7796075 -1.0948243 -4.024604 -2.000049 1.315832 2.1398916 -1.8320057 -0.97613645 -6.3540225 12.057585 -4.4174275 -1.3617029 -4.1587815 2.3259213 0.5578973 1.0463977 2.3899062 4.05675 1.672629 -3.9975965 -1.3970542 2.664449 -10.378799 -12.114037 -3.6597395 4.7868547 3.9236565 -2.1952279 -4.2615714 4.389581 -0.9828547 -5.328651 -1.2013905 -5.9433208 -1.7288576 6.130458 -7.0848627 -0.5739041 -1.4069638 4.997319 12.858463 7.758998 1.0466597 -0.24588928 -0.78497696 9.309265 -12.907952 8.723964 8.132813 -5.6103044 6.565793 4.431372 0.4494428 -12.7646885 1.7061563 15.559626 5.5236506 -1.6159282 -0.7683743 11.761489 13.158132 -7.0222893 -2.2809594 -2.5575693 8.583819 10.314131 -16.05318 -3.560627 0.35898498 -13.285051 2.4226599 4.9981494 -2.981072 -21.259552 6.058489 -0.99206007 1.0058365 9.409212 5.5932918 4.177792 -10.806883 -9.386293 2.7438493 -1.6154808 -7.8808236 7.4996696 -3.4411747 10.684008 8.497187 -5.2791452 -5.868548 -0.7643684 7.1197386 6.273662 -0.91639805 -2.04549 -2.5799477 7.549325 6.07636 -4.9745927 3.3153014 3.465926 -1.9392265 -13.576805 -4.8996844 7.392084 -1.9221184 -7.112149 2.4716113 0.19046564 3.0309458 3.357752 4.5437818 3.4660506 0.09780206 -6.477351 0.493102 8.2147 -2.876406 -0.4387064 1.0242323 3.3937473 -8.791501 5.0660863 5.725831 -1.2521627 -1.5847626 -0.47104192 -5.0964923 5.4583907 1.3394113 -3.534916 7.5245686 0.146444 -7.200617 5.3807096 0.27586475 1.6984928 2.4868832 1.8062432 -4.133019 3.351222 -3.7154691 -7.5989904 1.80952 -10.02688 -0.057218067 3.3360734 -1.8577976 0.9392456 -3.33521 5.8074503 7.7883215 2.4274645 -4.01308 -2.5849364 0.40149546 -2.0256832 -1.4399323 -1.6101762 -8.272971 -0.27863988 -5.0582714 -6.3765593 -1.7286706 1.1241968 0.09515642 2.1434522 0.024343096 -2.6467242 3.6086345 3.2170935 7.8224063 1.9766618 2.4951851 -2.8928983 -2.7701864 5.4478426 -8.777551 -0.6597425 -5.7214084 -1.8883741 -10.843936 -7.4616256 3.168614 -9.127982 3.9149156 2.755599 3.0259504 2.9477983 3.857963 1.7379186 -4.3579497 1.5681044 13.533516 7.754071 0.18804814 4.3244452 6.338892 3.7312293 -0.8734823 -16.309961 -1.272795 -8.355535 5.586752 9.380094 -7.952072 0.97419214 -0.8142276 13.924437 5.3675747 3.4945354 1.8217025 9.913431 0.632042 0.89992 -8.7267885 5.211549 -2.403431 3.4338045 5.4288187	Isonymphaeol B is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4 and a geranyl group at position 5'. Isolated from Propolis from Okinawa, Japan, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
54675776	-1.0809458 7.246944 -7.601435 -4.8782825 -4.2048063 -10.336533 -4.821293 3.102158 0.21879667 6.267735 7.638092 -11.386832 -0.83164704 10.345353 5.0464025 -2.7008553 9.703261 -1.5434244 -19.85414 3.9479568 -0.6081363 -12.788914 -4.864793 -1.803834 -0.38133517 -1.4467832 0.19920151 10.764077 -0.9086722 -10.784774 0.5732227 -2.157529 -0.6125769 8.312871 7.1667976 2.8763537 -4.478633 7.2336254 -1.9814866 -0.33821186 -5.942633 3.2927988 4.5305977 -10.617162 -2.1105683 -1.2187331 3.3436801 -2.920301 -1.3648355 7.7015963 7.6897197 -5.200945 4.198766 3.4899774 -0.574778 6.1461473 -7.372516 -1.8505493 -4.8688025 -2.513873 0.3983077 -2.2834365 -3.6348855 9.4384 -6.9684753 0.17826961 5.7128744 7.584159 -4.7540755 5.0961947 1.0303814 -0.23476121 -8.361825 1.1181774 0.34257227 -6.083835 -5.3589487 9.926273 9.316777 13.360145 -1.6453359 -4.683026 -3.1925285 6.8514576 1.3287356 -3.5289812 3.8009522 -3.0140436 9.440296 -6.120281 0.10632003 -0.79991895 -3.805716 -0.63987315 -3.364401 4.5207415 0.6663224 1.5789202 -4.251742 -1.2212021 2.7391171 -11.658093 -12.417345 0.13328537 9.286527 2.4527388 -0.23886855 -5.624652 -4.732452 0.3901135 -7.108753 -0.03354369 -1.8668137 -4.211429 12.35734 -3.4607584 4.624728 -0.56725127 0.84598464 10.338308 2.5144508 -0.075625554 -7.7399535 0.3256594 6.3479824 -10.100819 7.930334 5.0975113 -3.5691123 4.984577 7.9760695 0.12986642 -12.362223 2.6348925 15.109812 5.50651 2.942216 -1.0296339 8.454223 10.445576 -4.7772775 -3.2384052 -4.736855 1.717058 8.00241 -4.635187 -5.792127 4.118614 -9.224335 -1.6276853 7.8597465 -2.9882584 -18.623592 4.122695 -2.4508383 -1.8125957 10.657059 2.4521766 -0.5434948 -8.457088 -4.353337 2.1481364 -4.954657 -3.025596 2.973069 -5.751779 18.334326 7.488808 -7.53945 -7.0931835 -0.7945513 5.1699247 7.8683057 -0.5751785 -1.6010535 -3.3321013 5.663117 3.8593454 -5.4006405 4.278403 -0.15084672 -2.6498852 -12.773249 -4.767023 2.6626666 -4.479614 -9.215765 7.028272 -0.04902997 0.036568962 6.9400563 3.9912024 1.8670743 0.043999027 -3.7068207 -0.35187393 10.047885 -2.171884 0.103071064 3.1873217 1.4466958 -11.385209 1.5838952 6.92077 3.483036 0.5778783 4.9159584 -1.3625811 6.6486316 5.1058097 0.87738276 8.504702 0.62531054 -4.8864007 6.1509347 1.5483032 0.5389058 5.8094034 -0.37337673 0.8327627 0.86656106 -9.996868 -3.254322 2.4687493 -5.9606543 -4.8572526 3.0177884 -4.8587546 1.5853696 -2.7229235 5.977757 5.652656 1.5286052 -1.2816572 -3.2451372 3.0126202 -1.8664801 -2.9982674 -0.438317 -8.136154 -2.5348158 -3.32247 -8.002412 2.2955768 -3.2183728 -6.380132 0.9843306 2.9989514 -0.62047875 -3.1650887 6.5385427 2.7737107 -3.294819 6.2183194 -0.82404363 3.9884312 4.2750163 -5.582251 4.9659495 -2.9167955 -1.1603016 -8.195785 -5.8085213 1.0714113 -4.7396073 0.8915901 4.5660105 3.026027 3.0570605 1.6515533 2.9935904 -4.3832836 -0.654586 14.270739 7.845096 -2.0070949 1.8704618 8.758738 -0.13374418 -5.7475815 -13.724221 -8.521283 -2.3858762 6.147146 3.3685923 -8.486745 -0.6742624 1.3229747 10.838042 2.861613 1.4142874 -3.032854 12.717595 1.3470784 -1.6225519 -11.35365 8.092715 0.34178334 7.2174826 8.816282	Tetracycline is a broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria. It has a role as an antimicrobial agent, an antibacterial drug, an antiprotozoal drug, a protein synthesis inhibitor and an Escherichia coli metabolite. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a conjugate acid of a tetracycline(1-) and a tetracycline zwitterion.
129626819	6.2017713 6.9282746 -2.753461 -3.0411787 -5.5539813 -7.6598673 -4.2920146 0.82995933 2.598423 8.426846 5.6045403 -6.5803375 -2.2430143 9.845958 -0.50483274 -0.8019928 10.801241 -2.1893904 -10.682974 6.2156115 -8.256345 -10.443801 -8.684561 -2.4130316 -8.375377 2.5333016 2.7683105 15.519184 -1.5002319 -7.275976 -0.33747035 -0.3646135 -0.728024 8.292526 11.48719 0.25737825 -2.050099 5.4045835 -7.1249576 2.3700435 -5.389392 0.97966474 10.369482 -1.3107399 -4.3917675 -2.9263148 2.9876442 -1.1072909 -2.3046436 5.263374 7.1461987 -3.640045 6.7300396 0.51490474 3.076945 6.425475 1.2237651 3.7802374 -1.929718 -0.87279326 6.04375 -6.307946 -3.6195707 10.392948 -3.9894729 -2.887947 4.3009076 6.8599396 2.8567677 -4.8118567 -3.9374704 4.5107927 -6.914135 -1.2138615 3.3816767 -5.9461107 -4.477017 8.927927 4.414474 5.537496 -3.7017946 -3.7064865 -1.4839553 7.9655275 2.1253858 -6.721075 3.582121 -2.8693717 11.3937025 -6.866095 3.5663764 -0.19364162 -3.5149388 2.1702344 -5.345074 5.4755497 -0.69060445 1.5842336 -4.4331594 -2.7705479 1.1640613 -8.623897 -9.96236 -0.5008987 6.56242 4.573497 -7.6684904 -7.262014 -5.7864504 8.801151 -9.94131 1.2507546 3.9612658 -0.52639234 7.6111684 -5.7758217 0.3563723 -1.0761223 6.818467 8.148411 5.8512115 1.762192 -5.575143 -3.3018684 7.327003 -11.396618 11.301992 5.4534316 -5.1159425 7.948305 6.3752317 1.0992062 -8.935178 2.1433861 10.316165 1.7280287 6.9620748 4.4744043 9.225525 8.699476 -5.2710924 -0.056907557 0.05962842 6.565054 2.8582778 -3.8275614 -6.8771443 6.248435 -4.9504633 -0.116775684 -1.4604939 -2.0726066 -9.5016 1.4668363 3.1944156 -3.4747117 7.9923263 3.6222641 6.6163135 -4.022317 -9.811759 3.0551803 -7.1881614 -5.513021 -9.769294 -5.1515207 10.356837 3.5306354 -7.472067 -3.0847502 -2.000482 5.3908005 1.6918712 1.7442205 -2.8904672 -3.852649 1.7723886 10.272399 -2.0277393 1.3048365 -0.38406268 5.090556 -7.8843536 0.8263267 4.7811794 -0.28342283 -2.4383874 0.8364243 4.631522 4.984036 7.7142816 9.105475 4.80974 -5.5427547 0.22301307 4.1775556 7.659392 2.2973206 2.0601485 3.3561985 1.9560866 -0.84911734 6.6270227 8.930879 5.046742 5.048689 3.8585234 -0.8464877 3.2969627 6.0273356 1.0238026 -1.376077 -4.6241426 -6.202607 2.152522 2.7563655 -0.019015819 -4.9894543 -1.5348537 -0.11154568 3.6509247 -6.5690093 -4.12694 2.1458943 -2.8722334 -8.164882 -3.9373121 0.6479641 -2.6307304 4.2466025 1.3014513 -0.050368898 3.102054 -0.5458424 1.6447946 3.280286 6.380726 -0.2736071 -0.6938674 -7.7115264 -4.5864496 -2.7234516 -5.3781 0.98614854 -3.134553 -1.5694298 -0.78300565 5.1974874 -2.2510576 -6.408067 6.048697 1.6615382 -4.0697803 3.4668472 -0.6583894 6.8454647 8.364526 -4.822348 -0.20614283 2.0923555 -3.9932582 -0.84322226 -4.3411775 1.1863905 -5.4135222 -2.7896285 2.07879 -2.9565744 6.1662893 -1.7133623 -1.4486775 -2.1558404 -1.1656998 8.377741 8.586179 -0.11185582 0.6831977 -2.1578124 -3.0897088 -7.929399 -11.238913 -3.8150067 -0.3519234 0.79506445 3.1167603 -8.570205 -10.413069 -1.8732256 11.4705925 3.7951894 4.3217344 -1.8156394 14.100157 -0.4340223 -4.5448937 -12.522647 2.7921965 -3.2487092 3.475409 6.142655	7,12-dioxolithocholate is a cholanic acid anion that is the conjugate base of 7,12-dioxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7,12-dioxolithocholic acid.
25244336	0.8716763 6.0057096 -0.6183907 -1.0278226 0.2076989 -4.7702475 -2.3513744 3.567087 -0.51451284 3.3338654 4.933919 -3.7525096 0.38883385 4.774211 1.7011207 -1.9079545 3.6842182 0.62436485 -7.407114 3.75684 -3.3225665 -4.115994 -4.2415247 -2.399766 -4.3041654 0.2071135 0.24508551 5.2652946 -2.4459262 -2.139813 -0.8126227 0.45426512 1.900886 2.0077062 4.1614113 3.4975832 2.3816345 2.477543 -0.6606288 -0.5979637 -1.7037275 0.9669434 -0.4969225 -3.1574078 -1.8651233 -0.5487659 4.5944843 -3.173839 -0.8212462 0.96991575 4.85543 -0.49754816 2.9905443 2.2836275 2.3571057 -0.47597486 -2.5756867 -2.3863766 -2.99503 -1.5612085 -0.19091977 -2.5232246 0.85894126 4.142273 -0.6604558 2.1051037 0.83471805 0.54206276 3.1847005 -0.20860595 0.42759758 1.6168691 -3.1616218 1.8083595 -0.9915388 0.013517946 -4.6180816 4.948806 1.9705682 3.3534904 -0.42049974 -2.6771138 0.85487705 -0.75891197 -0.9947551 -0.01424513 2.141911 0.41102904 4.8171887 -2.4485178 -2.5452101 -1.0988519 1.8256932 -0.51548654 -1.2529448 0.08731645 3.6336355 -0.83714443 0.5073403 -0.15937817 2.2785957 -0.8941165 -4.1545086 -2.45842 0.16998494 -0.38321286 1.3870847 -2.217244 3.2607844 1.4752309 -3.5132692 -1.3286663 -3.0959144 -0.7765039 3.3414323 -1.792665 -0.6319861 -0.7280425 1.7252305 3.4710207 3.8141797 0.12571278 -5.2568502 -0.33776173 3.0138688 -5.218588 5.056204 3.9299698 -0.9529442 2.3678741 2.5577993 1.2752529 -3.5054984 3.2430854 5.640992 0.7975345 2.7534854 -2.08121 4.444628 3.939133 -0.2753064 0.012942992 -0.8186099 2.8125665 5.701305 -5.907848 -0.5161977 4.725972 -5.282428 0.7916467 5.132588 -0.4825433 -6.749919 -0.8333012 -0.59964633 1.908972 4.358965 3.5711257 3.6569648 -3.4649906 -3.3218493 2.1454945 -3.0730512 -1.8228884 3.427089 -1.7798115 6.7946544 1.3363956 -2.4669347 -1.58911 1.334586 2.8112485 4.175219 -1.740145 -1.0341578 -1.8112549 4.70959 1.0849317 0.2717308 0.51329046 0.7410981 -1.0280172 -3.7139845 -1.8207002 2.567238 -0.22479913 0.41124868 -0.03238551 0.097167514 -0.9698794 3.1599538 1.431732 2.1225379 -0.7307402 -1.2013346 1.1777655 2.3941753 -0.8604074 -2.1763754 -0.80052394 -3.5371978 -3.346827 2.5214589 3.3053546 1.032601 1.8635104 -0.26122144 0.3257514 3.509686 3.3700156 0.09524055 1.989939 0.8274524 -1.4899623 0.5769915 -0.4020038 -0.7042384 2.5798917 2.3498356 -0.99278104 -1.4266055 -3.0128567 -2.8113153 0.874364 -1.966958 -0.926289 2.227645 -1.061998 -0.7106128 -2.0636017 0.29516846 3.9225566 0.55894005 -0.06959916 -1.9601458 -1.1384133 0.6391974 -1.103835 -0.37452495 -1.1279304 0.16888522 -1.79611 -1.6183927 -0.60731924 3.0750852 -0.80725527 -0.55449855 0.27402982 -0.21721078 0.7141088 1.3586726 2.0297706 1.5585587 -0.34587604 -1.31368 0.13004014 1.0640516 -4.7004185 -0.20697957 -1.6900537 -0.50033593 -2.6464877 -1.1420658 0.5979949 -1.7631968 -0.46163103 0.9165104 -0.027009517 0.097549394 1.0616579 -0.3336303 0.6519772 1.6413766 -0.92264986 5.5919805 1.6150626 0.761734 -1.2910646 0.7510372 1.2042857 -2.6752446 -2.5014365 -4.250035 2.7587636 3.0934346 -3.7112544 1.7808824 -0.6437851 3.4623826 0.4254161 0.816712 -1.1008713 3.0542593 -0.4946157 1.5182581 -1.3463202 -1.4433941 1.167284 1.008404 3.1437547	4-(phosphooxymethyl)-2-furancarboxaldehyde is a member of the class of furans that is 2-furfural substituted at position 4 by a phosphooxymethyl group. It has a role as a bacterial metabolite. It is an arenecarbaldehyde, an organic phosphate and a member of furans. It is a conjugate acid of a 4-(phosphooxymethyl)-2-furancarboxaldehyde(2-).
442849	-1.0131979 2.556558 -2.679266 -0.17724356 -2.4033432 -1.3261142 -1.8823632 0.23284751 0.6095628 -0.99313635 3.1960783 -4.473791 0.7444514 8.835462 2.2795014 0.40373868 4.0628123 1.2991167 -6.1990576 2.8848689 -2.0088968 -2.7297466 0.7216802 -2.691213 -0.98945796 -0.379165 -0.89549214 4.7842836 -1.7369369 -0.9224367 0.45444962 -0.2620271 3.2751179 3.689918 1.9150014 3.1731453 -1.0444062 -0.08740264 -0.5121037 -1.749008 1.1486876 1.1343999 -1.4533327 -5.19862 1.4519553 -1.9749289 3.9625614 -2.2621162 2.425021 2.6246557 3.1561816 -2.1554012 2.1502485 3.9578633 -0.6965306 1.2197196 -2.3334887 -2.5971165 -2.534996 -0.5810701 -1.2363547 -0.6363263 -1.8204892 2.4077537 -1.3485417 -1.7945653 1.3749292 3.5625153 -0.7387294 1.8665313 2.404692 0.76719874 -1.7116972 -1.946383 -0.11259826 -3.2586925 -3.9477017 5.9671 6.4856167 5.3636603 -0.036703408 -3.2064755 0.021843836 1.8785949 0.89833236 -1.1027428 -0.51769614 -2.2634404 6.6201105 -3.0943565 -1.8105756 -1.8065369 0.48109788 0.0014520288 -0.25930113 3.808093 1.0989923 0.18900971 -1.042303 0.20667383 -0.045910843 -6.5757833 -5.3301563 -1.8791883 3.250863 0.72547024 -0.01677442 -3.0953298 0.35681605 0.6096966 -2.4502208 -1.4692634 -2.463004 -0.43829024 4.180458 -2.321075 0.65911734 -1.6486818 2.1010454 3.314537 2.890449 -0.17410968 -3.9222503 -1.6328146 5.360061 -4.874706 5.607319 1.3759228 -2.2521338 2.9834847 2.804967 -0.10368472 -6.0899367 0.07785326 7.737332 2.3928366 0.9311225 -0.17878288 2.7115011 6.0309725 -2.7049925 -2.449483 -2.974837 3.7146382 4.14089 -3.0776734 -1.5448837 0.9100948 -2.6713586 0.28717828 2.5911186 -0.80966043 -10.527193 1.453412 -0.981987 -0.47944784 5.2232995 0.53157896 -0.05846609 -4.7856584 -2.3728638 1.2795918 -3.7712524 -1.4804132 4.439798 -3.1190019 4.523546 3.886594 -1.4055789 -2.4343238 -0.9385389 1.1616434 3.1768656 -2.0803335 0.9150441 -1.5553731 1.6280873 3.138225 -0.4681883 2.4623296 2.183942 -0.40596002 -4.131469 -2.5685997 2.7370312 -3.307265 -3.5352876 3.0862653 1.4159797 0.8480896 2.410706 1.9227586 1.9237754 -0.82164335 -3.8750827 -0.48349082 1.785558 -3.590601 -0.92308587 -0.9204575 1.2635279 -4.0143957 2.5075557 2.2972023 -0.4576085 1.4825277 -0.56245 -2.4394572 2.5220518 1.357791 -0.5210735 4.3512344 0.88940424 0.055131286 3.7686393 -0.48501885 1.4566512 1.9443504 -0.6564099 -0.9304206 2.128855 -5.0308094 -2.9163144 -0.82421094 -4.506502 -2.2576265 4.464138 -3.1525145 0.6862878 -3.7271402 1.1949954 4.406224 1.8359098 -2.2874784 -0.1357578 -0.5522885 -0.45519206 0.34287277 1.8267292 -1.5185539 0.69385815 -4.669427 -2.938509 -0.5687785 0.35134783 -1.7203288 2.933275 0.8807306 -0.655018 0.6368511 1.4755577 2.5323331 2.6032887 0.22967184 -2.3057742 -0.36841723 2.3428268 -4.1349087 1.5456297 -2.8916576 -1.1353083 -3.191292 -4.2441454 2.4943285 -5.1264925 0.6706562 -0.062921256 0.48320898 0.5772263 2.71281 2.2084482 -1.5779691 0.6630135 5.462229 4.0343213 -2.3973036 3.2399166 2.6629384 1.1320164 -2.299012 -6.91679 -3.7635558 -4.864324 3.7580457 3.8592389 -3.8505464 0.4335543 0.65543157 4.117237 -0.14192477 0.014035232 0.11842613 5.0579596 -2.4256287 0.81445706 -2.7013555 1.0684154 -1.215219 0.46226323 2.4893024	Cichorine is a member of the class of isoindoles that is 6-hydroxy-4-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one which is substituted at position 4, 5, and 6 by methoxy, methyl, and hydroxy groups, respectively. A secondary metabolite found in Aspergillus silvativus, Aspergillus nidulans and Alternaria cichorii, it is poisonous to Russian knapweed (Acroptilon repens). It has a role as a mycotoxin. It is a member of isoindoles and a member of phenols.
15559345	9.186362 3.5855713 -0.58698106 -2.6470299 -5.9795117 0.7628808 -5.12495 -2.9155755 2.4797094 10.436 14.361379 -9.29282 -4.2102714 14.757691 3.7169623 0.567677 18.310972 -2.949667 -7.992556 4.397685 -3.519024 -13.468681 -10.237497 4.129404 -10.865621 4.243384 -2.1434414 18.766613 -0.41256344 -9.824443 4.495001 4.6203647 -4.548174 6.487578 14.453365 -1.9382666 -1.529818 5.8479824 -6.3833017 -0.88451326 -8.294507 5.7424045 20.264256 -5.263969 -2.6332684 -0.68469 1.0916306 -2.070518 -2.9407194 3.3981113 6.268328 -8.700083 4.1799498 -0.6647048 1.0359653 13.955235 -0.7674928 12.4829855 -1.874796 -0.16196074 11.02609 -9.833753 -3.8518124 19.101963 -5.03765 -5.809618 2.590724 4.1863146 3.4800053 -5.4708743 -10.330666 -1.891538 -9.698614 -3.1704655 7.8723173 -4.9699364 3.6409993 14.273467 5.0013 5.773164 -4.4617352 -0.99801064 -1.2835989 11.4715395 3.1775634 -6.59785 4.177196 -9.115609 15.252674 -4.0374217 6.9029694 -2.2635708 -7.30377 3.7435071 -1.004276 9.27055 -3.0080698 5.8055453 -7.2126184 -3.7531629 1.5948555 -15.499939 -6.1175313 3.6707568 6.28592 9.244749 -9.878965 -14.12029 -6.383374 12.602416 -10.17673 8.789388 4.3041277 -1.9236257 9.553585 -7.3755608 0.12787192 -3.9758234 6.4997683 11.384999 2.6786983 7.6325774 -3.1793761 -2.339936 13.123947 -14.022318 11.6335745 1.7408613 -2.9283605 10.180168 -0.15067406 1.4699308 -13.552809 2.7259636 8.713883 6.0363574 4.9574237 4.145833 12.343572 8.64903 -8.104906 -0.0114469975 2.2444048 5.9741125 -1.9971387 -8.246327 -10.112594 6.714405 -3.3071678 -1.4199932 -10.592644 -1.9625757 -7.088083 4.487081 8.762572 -3.1565378 3.2742202 5.645947 10.099768 -5.386159 -3.9578962 3.2134752 -8.187944 -3.6482635 -17.5594 1.8265092 10.595031 3.0768976 -6.9167614 -5.5458164 2.3045378 7.6194925 -1.8423421 1.5652806 -5.291122 -4.1577253 -5.400936 8.6050205 -2.8765962 2.6514704 -7.673937 6.392487 -8.956711 0.5514051 7.3648195 0.121934116 -7.6873245 3.292293 1.547537 1.9824041 9.761574 5.830879 5.834928 -10.622501 7.6902924 0.64779735 9.07857 -3.399752 2.6541688 4.840483 5.160482 6.9410806 6.051117 11.12695 5.1986833 6.5860643 8.714716 -0.19133466 2.7237465 7.1461334 0.8412056 -3.4978404 -9.19104 -9.709142 4.752659 0.83480465 1.7028518 -4.941993 0.9487112 5.712829 8.831559 -6.418739 -6.740424 -3.4405417 1.6660485 -12.748771 -3.83182 2.455053 1.5598924 10.851123 -3.7915382 -0.6761452 5.4413567 -5.4401155 3.134489 5.1802535 3.566148 -0.8837858 -3.5957546 -15.122297 -7.131781 1.4470816 -7.966462 3.2203789 -11.200837 -3.1357117 -1.48147 10.623199 -6.032377 -7.7059164 1.3465425 1.2267926 -2.0091686 1.1197321 0.5715709 12.773081 6.337203 -4.799708 4.002912 -1.8811439 -12.138714 4.9620996 -9.535834 -0.67618906 -5.7154527 -7.0281954 2.727531 -2.3382993 7.959915 -3.752718 0.71163845 -2.8836462 -4.907296 13.266667 8.279234 -2.64082 -4.661506 2.1262686 -5.403976 -9.343093 -14.956507 -5.089416 -0.861339 0.8807305 -2.520196 -7.267297 -16.530163 0.3684671 12.882092 6.311012 6.581395 -2.456284 15.60598 6.2494454 -7.645727 -16.522614 0.048656642 -4.079406 1.081576 8.660762	Friedelane is a triterpene that is docosahydropicene substituted by 8 methyl groups at positions 2, 2, 4a, 6a, 8a, 9, 12b and 14a. It has a role as a metabolite.
9952015	-2.2826152 5.1798387 -4.6667523 -2.69796 -4.74012 -7.571029 -7.590121 -0.96681106 0.35862797 4.5186725 7.907804 -9.718674 1.5865916 14.637204 7.150091 -1.792479 5.492103 -0.51167583 -14.402684 5.944912 -2.825678 -8.214267 -0.3940573 -4.4420447 -3.6258402 -1.2296643 -0.48893976 14.328044 -2.3180335 -5.7851925 0.94317627 -3.5126114 0.6110682 6.838138 6.1114693 4.9318304 -1.5068929 3.3505747 0.7376586 -1.484745 1.3072251 2.623516 -0.6601516 -8.585812 1.9282899 -6.751154 4.3105574 -5.32282 2.4107857 7.3379307 8.265674 -2.825231 4.985643 5.1650786 0.7662175 1.4437037 -4.385206 -3.9909432 -3.1886516 -3.907099 -1.3074319 -5.4623322 -4.542261 6.6716957 -1.5777924 -0.97007036 4.709731 6.431193 -0.6022889 3.2606077 1.4531915 -0.22622868 -5.25602 0.119010545 -1.3660848 -4.6071696 -9.128006 12.943713 7.995011 9.6582 -2.1773589 -1.8342195 0.75831485 3.9301813 2.4646976 -3.5129457 -0.4183314 -6.08594 13.602367 -4.5666857 -1.8183686 -1.2926327 1.3006893 0.15381885 -0.2907958 4.8040757 3.2117345 3.1315138 -1.9058661 -1.9364989 0.19997552 -9.0876255 -9.074249 -2.3632245 5.0758705 2.0876734 0.67403406 -5.681816 -0.6584993 1.2979555 -5.4934745 -2.6747532 -7.20195 -3.0076416 6.4074883 -0.9782338 -0.26976776 0.8455367 4.5229335 6.747198 6.7263603 -0.37557566 -3.1152885 -0.8689456 7.815602 -11.351418 10.521154 4.588725 -5.2284946 5.03483 7.708061 1.2575676 -9.485042 2.8670957 10.939721 4.5112395 0.12700704 0.40719646 6.4487557 10.554588 -5.9124236 -0.76821125 -6.9074755 2.6149302 9.027324 -9.365774 -3.1916351 0.90820366 -6.748568 0.3050846 4.016148 -3.8442051 -17.292606 5.7876515 -0.51104325 -0.6058422 6.627099 3.5557506 2.3064384 -7.226163 -5.594857 3.8606427 -0.96440494 -4.2148924 7.3016276 -3.214349 11.235303 7.672226 -7.4840937 -4.008519 1.0968544 6.3274174 3.7941184 0.40669087 -2.0688722 -3.248838 5.6108446 5.3582096 -3.3381279 0.03382112 2.3120632 0.62978625 -9.262691 -5.3772297 2.7388473 -3.2037337 -9.85677 7.280632 1.8554208 2.0883372 1.1775206 3.778834 1.5656168 -0.29445505 -2.3064876 -2.3978071 6.0497723 -3.5129538 1.0923045 1.7711846 1.2778072 -7.428936 1.2389381 6.3433943 0.26680526 1.4645479 0.94471556 -4.481037 5.619904 2.448631 -1.5143925 6.264671 1.5552397 -2.9428363 1.4925557 0.98222053 -1.1236742 3.4642694 0.40108198 -3.018721 2.0077586 -6.4926715 -2.9587612 2.077941 -7.408721 -1.5740279 4.279393 -0.8540899 2.3184414 -2.9125712 6.6357656 8.633734 3.9698892 -6.510379 1.8974516 0.2527775 -0.5873384 -2.2617593 -1.8697807 -6.0968695 -4.306846 -4.1160383 -3.5064578 -0.524971 0.44179752 -2.4863331 3.2356899 -2.2438905 -4.001255 -2.7870436 1.9675955 4.2432585 2.1798966 1.0188245 -0.79679203 -0.9919036 3.0821667 -3.0092885 1.5120437 -2.6735005 -1.61682 -6.1117673 -5.8840427 1.8482714 -3.5372906 2.3590274 2.6968894 2.2133875 1.0136358 3.3080842 3.074819 -5.226155 -0.53081846 8.821861 7.400454 -1.5741801 4.725603 5.9129825 5.458842 -2.8921845 -13.698139 -1.6400958 -5.0708632 9.026624 8.225912 -4.3203626 0.16892916 0.77389014 6.1555023 1.9755722 0.59165025 2.7363749 9.121407 -2.852937 0.9581363 -8.358308 4.1641707 -1.585168 0.15437968 8.122599	Laccaridione A is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by a hydroxy group at position 10, methoxy groups at positions 1 and 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has a role as a metabolite and a protease inhibitor. It is a member of isochromenes, an organic heterotricyclic compound, a member of phenols, a member of orthoquinones, a cyclic acetal and an enol ether.
5282277	3.2101579 6.7834597 1.2190161 -3.288304 -1.8958414 -6.3725014 -4.897133 1.0218004 -7.30059 7.1619864 10.713639 -5.859121 3.2951398 2.3799067 2.3837173 -4.0758324 5.438489 4.5786147 -12.154824 3.7442834 -0.45385057 -2.5333657 -1.5124077 -7.8615494 -5.3551083 5.0740623 1.6007137 10.577053 -3.433751 -6.045435 0.19482887 -5.2302322 -2.9887953 4.9944053 13.541523 5.8333282 -0.5041702 9.157841 0.054027513 4.096731 0.28173688 -6.38782 -1.3901192 -1.0388148 -7.5444283 2.2473044 -0.23237883 2.1618726 -2.1693604 5.9004884 7.730586 4.1056237 7.544009 6.1403923 3.7341747 -4.8506823 -2.3123574 0.9476391 -0.15826556 -3.7332463 1.1408792 -8.920731 -1.4034786 11.732801 1.4364406 0.16721553 2.80339 0.6810133 4.578692 -10.232686 3.721245 -1.8091189 -3.996577 1.4712582 0.358841 2.2302341 -4.563353 9.061801 3.1543756 2.151882 -3.5390682 0.03404978 2.408765 10.047679 2.2826152 -1.0348703 -0.7474851 -0.41820988 8.83366 -8.49362 1.8133725 3.7054076 7.5205593 -2.2701697 -2.591975 -1.2863551 -0.14522278 1.063458 1.6301451 1.6284795 3.480788 0.109050155 -6.5596995 -0.6852543 -5.5030575 6.00269 -0.25562298 0.23757422 3.8695838 6.5880833 -4.124339 1.5959113 -9.417907 -5.167737 0.28174964 1.062745 -7.0518656 7.119474 7.0125656 9.03837 12.720675 1.1080623 2.164617 0.5591754 9.752122 -18.961697 10.188931 11.924011 -5.902355 10.36903 8.923999 -6.264146 -5.419744 4.1944737 10.054191 -2.919551 4.5918574 0.6770463 11.317454 6.04616 -2.5566003 -0.44692284 3.1635914 4.874025 9.81571 -12.869638 -4.1960735 10.579676 -8.239148 -0.784506 -0.026485369 -1.6564268 -11.030488 1.6330363 -2.2333527 2.1337476 1.9711261 8.244005 14.489626 -4.010054 -12.335384 4.8491654 -2.2662263 -4.607309 8.501004 0.3126282 5.6691084 10.393692 -4.6203804 4.643747 0.7956258 6.5930357 1.0054438 3.079932 -0.8074577 2.5470133 11.431557 4.111018 -5.1755447 -2.690702 -0.7689781 3.1699326 -5.2461896 0.0529109 7.2315836 1.309571 -3.3805087 -2.8585587 4.0486794 5.6294866 2.4400957 8.680974 0.65760106 -0.47778258 2.6124494 6.325086 5.8327417 3.5298924 5.595626 3.0950134 -0.006549716 1.4077812 2.1928403 1.8414648 4.196305 -4.7172627 0.7224779 -5.329926 1.4248846 -1.6901015 -2.4459918 1.9451735 5.6268544 -9.5613575 3.809683 -2.4366925 1.5436746 -7.2577615 5.1591077 -4.9064183 -3.8901563 8.19566 -5.805562 4.5669966 -14.3848295 3.322882 -9.23698 -1.4349377 -3.734899 4.9960546 5.3664236 0.75023484 -0.15083987 -4.3209953 2.2121766 0.7961147 11.014318 -2.571568 -9.397984 -6.7772384 -2.623524 -1.8563164 0.45561352 -1.5546092 0.22198209 3.4904563 -1.2412335 -0.8591211 -4.555885 9.801155 9.392802 2.2570517 -2.4105113 1.8306859 5.224688 -3.388714 8.891926 -4.093775 -9.722723 -5.6604414 3.1307812 -4.9915466 -3.5609918 -3.4544063 1.211455 0.89753497 7.227238 -3.7041073 8.672974 -2.105783 -5.090402 -1.3782679 1.0915364 1.7148352 -0.024820752 12.546454 -0.6065769 0.68186444 6.8946958 -4.339717 -6.4170327 5.82022 -2.0638785 2.0534792 6.5965915 5.400107 -0.10810829 -5.1948576 8.149525 6.7020025 4.387527 -0.025694534 7.04028 -0.8696768 4.5737023 -2.5158334 2.308234 0.13009435 1.1008886 2.6368032	17(R),18(S)-EETeTr is a 17(18)-EpETE in which the epoxy group has (17R,18S)-configuration. It is a conjugate acid of a 17(R),18(S)-EETeTr(1-). It is an enantiomer of a 17(S),18(R)-EETeTr.
72551515	10.96596 29.758234 6.374581 -13.561825 5.028585 -30.35887 -11.276033 15.53776 -8.462279 22.57685 33.160698 -21.112207 6.3285213 10.8829 9.002572 -11.738737 14.002965 8.89135 -46.983673 17.022654 -18.669714 -17.205965 -16.662981 -28.106808 -23.38303 14.654525 6.766402 32.895275 -13.339594 -20.071568 0.80036914 -6.6310487 -1.9153143 20.073658 37.98021 17.395323 3.4751322 30.717178 0.18371998 9.593011 -7.9276013 -13.331516 -8.78204 -9.548292 -28.84149 3.795179 6.266262 2.351412 -6.364896 14.930336 31.179928 7.710116 21.356194 18.206776 21.044462 -13.94108 -0.90132594 1.4518994 -6.667106 -18.804125 4.384044 -23.909567 8.849211 32.88951 0.4652359 0.669037 7.3288574 1.8054061 11.710176 -11.369613 6.345765 2.83066 -25.084618 11.986937 -1.6479981 8.567646 -21.361917 21.24952 11.851175 9.410118 -13.682039 -6.6686473 3.5921628 24.344885 4.9057693 -3.0684807 9.214333 4.3349743 30.329075 -22.982092 -0.7034678 2.6794558 19.789232 -1.2826465 -9.444257 -3.554513 12.499651 -1.3675233 8.607896 10.425822 16.215078 11.162551 -18.540333 -2.1653404 -11.545498 6.669585 1.8901885 1.7994739 14.530866 31.28072 -23.601881 -0.91609305 -26.891989 -10.434523 12.533489 0.01829356 -15.165312 13.20072 22.415813 26.046457 36.642715 -0.60213655 -18.840878 1.3496921 24.962055 -47.778915 40.085403 32.835876 -11.378616 35.112007 25.681 -11.580609 -22.925266 22.287218 37.123398 -6.464644 14.104475 -0.06735243 40.24238 21.989609 -5.0965433 -4.768526 9.873629 21.521261 37.818913 -42.58304 -12.806655 39.897087 -34.42663 1.0968959 14.650002 -2.9648216 -35.33279 7.4336166 -11.955251 8.3639 17.481762 31.724745 42.53519 -16.384644 -26.634933 9.45887 -23.575876 -15.821254 22.702257 -7.3918705 30.988445 26.662235 -18.779636 5.256862 6.4133825 21.011982 10.602188 -1.3403475 1.3030338 -2.8611803 39.191307 11.198626 -12.192374 -9.938189 1.1945207 1.5956241 -11.68039 -2.7569745 25.28718 4.786467 -6.7677965 -7.4929476 8.60187 7.712683 16.749525 24.856663 4.5165243 -7.098176 0.070985645 16.552612 11.096854 1.4396883 6.547788 2.7686512 -7.333456 -7.2138524 15.173492 13.905077 8.193771 -5.4773784 3.4256377 -11.620904 15.139939 7.473162 -1.9860492 8.72175 12.152421 -10.121079 6.377143 6.4099402 -3.1701596 -1.2369645 19.907488 -7.9594173 -9.282348 5.246033 -16.480719 12.327331 -38.168243 -1.8486891 -17.638405 -2.420837 -4.574124 6.5902004 6.348807 14.678883 -7.958661 -12.268246 2.1524973 1.882259 30.986256 -8.03375 -14.85403 -13.165616 1.4836097 -2.9061136 1.4965551 -8.622227 10.389991 6.6566157 -1.791353 -8.755338 -9.203995 17.716337 25.382076 9.731746 3.7515528 3.7165039 3.751085 0.024718046 17.325672 -24.638006 -18.512741 -10.938994 2.5000591 -15.0092 -10.717003 -8.34136 9.282349 -1.6833798 18.940119 -3.501291 20.360659 -9.461364 -8.163705 1.9907669 11.110894 0.3496211 16.335403 24.734272 -4.759722 -9.837353 12.529476 -5.1213427 -8.071607 2.8480585 -13.684504 3.8809354 21.268429 2.6245024 2.1507556 -12.841354 17.738928 6.5148907 18.295097 -2.0006208 20.082907 -6.091805 9.02973 -16.9282 2.2198548 9.592393 6.787824 8.796061	(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA(4-).
71464692	-2.693266 4.606105 -1.0353355 -8.496314 0.8924438 -11.135287 -3.3968492 4.326513 -4.016669 0.40291694 3.6193845 -9.776451 1.6127486 -0.6593276 -1.5321633 -4.2104816 -2.3869872 -1.2168407 -11.33204 4.9549127 -9.357106 -5.1683936 -3.312845 -6.626835 -3.8131301 1.720358 3.086147 5.094321 -5.179642 -7.7906303 1.2270432 -4.6116796 0.53498846 5.9005227 3.3893082 3.6875446 -0.75692356 3.9622529 1.0777481 8.817855 -3.1140294 -0.9004034 -3.0032902 -1.4220974 -11.715674 -1.6842057 1.0305412 2.7682512 -2.389276 6.6328526 5.7878747 2.8290565 1.4041901 4.5104628 4.089568 -1.409511 4.4065366 -0.08676027 -3.1407137 -4.413302 -1.8227252 -5.212264 8.264832 5.0689096 -7.641885 5.0793157 5.540907 4.2071652 -0.45953918 0.9969709 0.32735577 7.818947 -9.007621 -1.9518988 -5.042635 0.9023457 -5.8983274 -1.2707813 2.6292484 10.29135 -6.4926753 -2.4657545 -2.9363718 7.294095 5.221567 -3.6666093 2.7734144 4.3368664 5.985759 0.48840654 -4.161043 0.038958177 -2.877371 3.6239727 -2.1304893 2.7662835 -0.032535255 0.7587334 -7.140122 1.3951156 2.204913 1.8785465 -4.5308037 -5.2371006 1.3346245 -5.4182944 -0.9573885 -0.33930022 -2.124716 5.583464 -4.806352 -7.3424716 -6.553249 1.3680365 2.7767408 -2.5193813 5.6422358 6.2163873 4.3767815 6.704178 2.940483 -1.0890924 -6.9707484 0.2896 4.719349 -7.7507467 11.803309 11.352879 1.6065785 1.5739976 13.139152 0.6831003 -8.285322 7.3913445 8.114957 -1.5161145 -3.1462097 -2.8375165 13.996127 2.3117383 -1.3880821 -3.6647263 1.7016536 7.2991524 10.6853 -12.524923 -1.3339564 5.0702176 -9.381744 -0.046330884 3.392789 -0.03598234 -9.236352 2.149809 -0.6343926 -1.3319166 7.934939 3.9579122 6.981127 -5.501413 -7.5651393 1.8032898 -4.1413264 -8.413962 2.624131 -10.294939 12.41691 3.5489411 -3.6839333 -0.966703 -5.5652013 5.160192 4.6177254 0.43417525 0.11324763 -5.35493 11.463196 9.181465 -9.829595 -13.896004 7.4356627 -3.1123202 -5.093635 1.7720141 9.198524 1.7544283 -5.4714518 3.010169 4.42782 6.654494 13.507204 8.428727 2.478338 -6.3015747 -4.244156 0.63868773 3.1651728 2.2062964 1.7426234 -3.4350274 -3.2303257 -6.8948474 2.5480158 4.523466 -2.163815 -0.014219135 6.4401174 3.5034106 7.9828143 6.593953 3.299689 2.0701087 1.4417976 0.9480586 3.92247 4.3176627 -6.973442 1.7477602 3.1381326 0.5974658 0.67061245 -0.4617098 -6.4737625 2.1615613 -11.718473 1.0686206 -2.423034 -0.31889558 -6.805639 4.280021 -1.2007861 4.9620614 -7.4871535 -4.4456015 4.6594296 3.9298887 5.345899 -0.35407454 0.24502784 0.89613146 3.63979 1.3553216 -1.7590975 -1.6301768 3.7289202 -4.794232 0.32566965 0.17231043 -4.9137387 2.2507644 8.368137 4.40102 -1.9370217 4.8536515 -5.560926 2.750443 8.524309 -6.0305843 2.7957535 -0.82317245 1.1281974 -6.300951 -2.119819 0.97832626 1.0816667 1.6007609 3.6709614 4.7002506 6.9708176 -2.5979583 -2.5135956 0.0412706 2.6081808 7.0125947 9.397772 -4.698165 1.3920069 1.8472047 -4.0118675 -3.196115 -5.795741 -1.2690381 -2.1843095 4.745963 8.636513 -2.6202524 1.1481719 1.276021 3.1774015 -4.442078 12.371395 -0.6141267 4.8475943 -6.1242547 -3.0407484 -6.8627152 0.9485611 0.9701757 4.2838182 3.6322634	Leu-Asn-His is a tripeptide composed of L-leucine, L-asparagine and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-asparagine and a L-histidine.
6603962	-0.82355475 2.5384328 -0.6391094 -3.8425224 1.7732177 -8.033884 -4.8567433 2.270407 -3.3719687 2.3276365 9.6305485 -8.020363 3.750104 8.673468 7.542431 0.21308658 3.972458 0.751155 -9.396749 4.8454337 -3.581441 -5.422194 1.6311749 -6.8955283 1.5458723 -0.496692 1.7167999 7.9381075 -3.229593 -2.215674 -0.6312289 -1.8181444 3.0018044 3.0408387 1.0772518 2.8863537 2.6513467 1.7464321 1.059916 -1.8158753 -2.0700765 0.54101694 0.3809141 -5.91051 2.4184437 -0.95607936 7.2447133 -3.1063294 1.6885456 5.4834776 5.3294373 0.89824176 0.48245472 2.0956197 -2.7446387 1.666472 -7.237621 -1.6716748 -0.21654889 -0.89467365 -3.683016 -1.1097839 -1.0814902 0.9415727 0.4772296 -1.1909524 0.16273299 -0.12709117 -1.5143225 1.3228515 4.3816366 -0.3793791 -1.3118579 0.89075536 -3.3473 -5.0188665 -6.506404 9.167827 7.3253536 6.5691905 3.1504564 -2.863948 -0.71804386 -0.7116383 0.0005880594 -1.3418496 -1.9812859 -3.2185338 8.395036 -3.5017316 -0.39677188 -6.473011 0.34406835 -0.34488246 1.2892411 -0.52542734 1.6132667 0.4083608 -7.6606154 0.9319645 1.6466129 -5.7917247 -5.9607224 -0.99233747 3.4838605 1.8073418 -0.8476867 -4.216315 2.8866816 -2.2873483 -3.2801626 -2.5242205 -2.3586144 -1.8645282 5.864762 -3.636732 1.8400493 -0.26662868 1.3648269 6.700272 3.9551198 -1.0313694 -3.4949803 -2.5241988 8.084621 -6.384334 2.9265966 5.887003 -3.1782556 0.72862774 1.2132273 0.031754285 -7.1943107 -3.5886002 7.2721295 5.435239 -2.1165888 -5.4073668 3.6001596 6.1035705 -2.6747026 0.7530168 -0.77683765 2.9267626 8.569569 -7.9004717 -2.427941 0.000106841326 -5.199037 0.99347603 7.389741 -3.3291306 -11.988708 2.8751163 -2.5347507 3.042567 3.276274 0.33665487 0.050752655 -6.803881 -1.6155969 0.04635127 0.38391507 -2.8080385 8.230233 -1.2301022 8.080091 3.9379146 -1.1716208 -4.753213 -0.9981997 2.4876072 5.509222 -1.1100934 1.4800936 -1.0118271 3.9011123 -0.80805475 -4.0790977 3.6164596 4.5367813 -2.336999 -9.007383 -3.7911825 3.1972861 -1.9391041 -5.9570484 0.7995077 -2.2494476 1.8410738 5.7825003 -0.39415658 1.342185 0.6367249 -4.9219265 0.9548767 6.136645 -2.0050442 -0.23127177 -1.5769812 2.9758856 -6.86112 2.727493 1.5142381 -1.6694491 -1.8766731 -0.6777706 -3.551014 5.3811536 1.0751109 -0.8126502 6.2508764 1.8347418 -1.711844 4.107621 -0.3694108 -0.83502585 1.6862142 -0.7286028 -3.863824 1.8643916 -5.7223377 -6.702299 -1.5951236 -5.1457853 -0.23364933 4.240123 -1.7719815 0.08046037 -4.070554 4.025095 9.032621 3.0817037 -2.423985 -4.377531 -0.8200541 -3.6050537 1.0180185 -0.20085788 -3.4320025 0.1721983 -3.5058572 -2.11115 0.071760714 1.7363825 -0.120968096 -0.20672655 -0.26603636 -2.2329617 2.4820673 1.1930083 6.8556314 1.1128743 1.3169833 -3.219854 -1.5585595 2.7235062 -3.985203 -0.44347942 -5.1291556 0.49391937 -5.7713394 -6.549849 2.1661572 -7.7330704 0.64756036 1.4484649 0.50163496 1.15622 3.990006 1.6853998 -3.1762977 -0.63181967 9.0605545 5.2556477 -1.9948747 3.9698663 6.64815 2.6218011 -0.6439759 -7.2094054 -4.677943 -3.5018675 5.640435 5.636381 -4.3351893 3.9745462 -0.2326343 5.3820953 3.040198 -0.25385505 1.1755774 4.0206475 -0.16709305 1.5602901 -3.9926453 3.2743347 -2.5843172 2.4687493 2.6955488	Cis-3,5,3',4'-tetrahydroxystilbene is a stilbenol that is cis-stilbene carrying four hydroxy substituents at positions 3, 5, 3', and 4'. It is a stilbenol and a polyphenol. It derives from a hydride of a cis-stilbene.
656583	4.9071183 4.744864 -0.7261263 -1.397751 -3.9156232 -3.788577 -5.770899 -2.7866788 3.3149493 6.3525934 6.924653 -4.9083953 -1.4829687 8.7935705 1.3010633 -0.39525452 11.783889 -0.85019207 -11.645123 5.2307386 -2.4294286 -8.196388 -7.485528 -0.012342855 -8.170991 1.8560022 -0.17197171 12.933384 -0.15545583 -5.8607 2.8175788 2.2459016 -0.51096106 5.624038 10.63793 -1.9738141 -0.43407106 4.8423314 -2.7933512 -2.4812932 -6.090214 2.143981 9.457684 -3.4995112 -1.1465062 -3.0772955 3.3126433 -2.5811694 -2.7690332 3.9541943 6.3099475 -3.4057505 4.5986457 -0.28629696 0.36839938 8.477153 -1.0076396 6.4835806 -1.6179086 -0.6235713 5.429459 -7.622309 -2.829809 11.243422 -2.7774353 -2.679166 3.5381422 4.113795 1.4993035 -1.7583925 -4.996762 1.5550404 -5.404348 -0.7210667 3.3049076 -3.754854 -1.2605743 9.369762 4.64109 5.483858 -2.162041 -1.8269085 -1.9596735 8.38342 1.1265231 -7.0136175 5.4106436 -4.1333475 11.0476 -3.4015188 4.508786 -4.549209 -4.4727006 1.1424996 -1.7269086 4.68358 0.40396845 1.5304879 -3.8772366 -0.7411219 3.7400904 -8.9668665 -8.195919 1.3111216 6.3251863 5.7453694 -4.5190034 -5.6035104 -5.6437593 6.428007 -6.6162634 3.9083424 6.8508787 -1.5075656 8.841753 -5.0681224 -1.5565763 -1.5759829 4.7762647 7.764052 2.3365808 1.4877172 -3.9067638 -2.7395797 7.8046584 -10.062941 8.919366 3.4957273 -4.0468125 8.506945 0.96195316 0.85108244 -9.602191 2.4196193 10.547904 2.9085107 5.113822 1.9489099 7.468411 7.278545 -5.251691 0.3792855 2.617986 3.4681537 1.1148446 -4.989427 -7.7211194 5.8924685 -6.0012817 -0.97989166 -2.3035078 -1.3803121 -5.5260634 3.6370363 4.5747037 -0.47756344 5.003736 4.335683 4.089382 -3.0297613 -4.603585 1.0753171 -5.406511 -2.2579477 -9.313307 -2.6093946 11.823948 2.4039102 -3.5562027 -4.2158594 -1.561698 4.004253 3.2625766 -2.2148545 -2.6853251 -2.8270206 1.0071268 5.5315566 -2.9861186 3.363179 -3.9603348 4.093721 -7.200202 -1.051193 5.1720963 0.8530132 -2.8580127 0.6643629 3.2657719 1.8868326 7.5044775 5.0905266 3.1619365 -5.3694115 2.9735456 0.9545164 6.7957497 -0.60291725 3.845712 3.0872157 4.752695 0.94677705 4.8705273 6.767676 5.2746596 3.9836223 3.1084032 -0.8305279 1.5519608 5.289229 0.1020717 0.66819125 -5.23355 -7.0927353 3.4484596 3.0855272 0.6656418 -0.7781122 0.9295423 2.9618757 5.6161003 -7.4337654 -3.0440562 -0.14867426 1.4036541 -5.84182 -2.6858985 -1.2838209 1.4715447 6.1273575 -1.1159915 1.0590066 4.5944624 0.35771462 0.37042442 3.221312 1.5528493 2.7030544 -2.287503 -8.162472 -3.3601928 -3.6144476 -6.226697 2.4008777 -4.2042327 -2.2382874 -0.22880244 4.1088877 -3.1993456 -4.2934866 1.7201552 1.1790112 -0.39511967 4.3667946 0.24412441 7.983793 4.4831243 -5.3489084 1.6340815 0.8801525 -7.262319 1.0988108 -3.4499116 -0.41277307 -3.7062159 -5.9438577 2.3140016 -1.537376 5.265639 -1.595828 0.14037067 -1.5850163 -4.1461735 9.515192 10.085354 -0.70674694 -1.8843483 2.1821818 -2.8229642 -5.153926 -9.93932 -6.0440354 -2.3668861 2.2462142 1.0162485 -6.81776 -11.80284 -2.263824 10.203162 4.3634725 3.227173 -2.3518834 13.871845 1.1165304 -2.6144867 -11.899877 1.6062623 -2.5896792 3.851407 5.9272237	Trilostane is an epoxy steroid that is 3,17beta-dihydroxy-5alpha-androst-2-ene-2-carbonitrile in which the oxygen of the epoxy group is joined to the 4alpha and 5 alpha positions. It has a role as an antineoplastic agent, an abortifacient and an EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, an androstanoid, an epoxy steroid and a nitrile.
11535056	-2.3487625 1.8749633 -0.3088575 -10.9344425 -2.9669826 -10.586308 -4.914171 2.2442625 -2.9295368 -0.32469428 12.468262 -8.061113 0.8398652 5.900137 4.711915 -1.4753728 8.108683 -0.76299274 -16.72483 9.478905 -9.1245 -10.067304 1.0419955 -9.422006 -1.2976927 -2.3972592 3.2718844 11.247759 -2.8792229 -5.370656 0.70603526 -5.325029 6.373937 10.595606 0.59274095 9.606269 2.9753003 3.4572515 1.4335234 4.277357 -4.6562605 -0.8804883 -2.803714 -9.244401 1.3232148 -2.7875001 11.047096 -7.2496567 -1.8304045 10.847271 10.699928 3.4112358 6.482153 6.310718 4.1255283 8.3026705 -1.907127 -1.1849899 -5.094852 -2.9877987 0.060608283 -4.3913727 3.380821 6.2668095 -4.4034243 3.2281623 6.652432 4.0412393 -0.80059797 7.985864 2.2253313 5.912688 -7.9389505 -0.11442384 -7.6523848 -3.0134125 -8.096678 5.7633004 11.617671 12.432437 -5.5451746 -4.3997903 -2.590427 2.1784062 5.6202116 -5.141429 0.16513896 3.3318934 13.99653 1.7471188 -3.7822433 -5.2264295 -2.0653505 9.174339 0.63759685 7.31943 3.0239148 4.656603 -7.3139973 3.342725 7.329046 -5.185354 -8.54141 -6.3388157 2.1811259 -2.813541 -5.4778686 -2.3684833 1.041078 5.565757 -6.9066525 -8.928132 -8.657295 0.71722996 3.4899898 -3.3011732 2.9568844 3.2225227 0.08184237 6.3222017 4.8150377 -5.6410284 -6.1101203 -3.9045172 7.7125397 -9.0258465 11.170867 7.657109 -2.6404295 4.3416276 8.213075 -0.43861613 -15.796064 11.042406 10.701392 4.8943458 -4.418278 -3.8283498 11.303839 4.999929 -6.7659626 -5.5279403 -1.5932726 3.6319485 15.405554 -19.050018 -3.2416766 6.0965824 -10.025746 0.55550396 6.164921 -4.14668 -15.014046 5.60967 -0.73688614 1.8650097 9.701625 1.7105869 -0.7691487 -8.0830965 -5.2373524 -0.13766031 -6.98202 -6.820952 4.481574 -8.84152 20.717402 9.405054 -7.2001634 -4.610535 -1.100195 5.3137207 9.133893 -2.3678277 2.914679 -6.393378 12.132677 5.728411 -10.728456 -3.1337287 9.527935 -1.7375567 -6.4210806 1.0919969 6.231037 -1.4835638 -9.791922 9.425127 0.9848201 3.4752765 9.036994 1.8460466 2.3256555 -4.5955906 -6.1441226 -2.7506282 5.3211703 -4.6303983 -0.5817298 -1.8142929 -1.1554183 -11.888976 6.597324 5.7411804 -4.7351174 -2.1502259 -0.40131438 2.614817 6.0450964 3.7079191 -0.8157644 7.069407 1.6061703 3.8831017 5.6343217 3.2058675 -9.422575 5.1439686 0.66625315 2.471716 7.9311953 -4.5625687 -8.139832 0.8154514 -11.497641 -1.7829055 7.5525756 -2.9727533 -0.10099122 -1.9181539 7.8602014 12.847577 -2.8413148 -3.2793596 -0.3299444 3.8161788 -0.24466923 1.054032 -2.8043072 1.5013505 4.8532634 -3.170427 -2.0692255 -1.6929582 3.0104344 -1.5709709 4.1862726 0.35738528 -8.885166 2.5344527 2.8386376 12.095673 7.0130973 -0.13213153 -10.57112 -2.3385077 5.03845 -5.954999 8.976503 -2.7730088 -1.3004589 -4.698787 -1.5016632 1.3390303 -5.162942 -0.65356505 0.96409386 5.3449783 7.2569594 1.2132101 5.573888 -5.6720333 2.2425807 12.708322 15.226014 -10.029586 0.34676278 6.2668676 -2.6272726 0.42884064 -16.279058 -4.9241114 -12.433418 8.015414 10.766521 -2.0282845 4.873933 -0.018306762 7.5789495 -1.7031264 10.486516 0.26770747 10.344366 -9.625186 1.1530412 -10.004263 1.202162 5.66833 5.5623703 4.307552	N-Boc-D-4-HO-3,5-Cl2-PhGly-D-4-HO-3,5-I2-PhGly-OMe is a dipeptide comprising of phenylglycine derived residues linked by peptide bonds. It is a dipeptide, a dichlorobenzene, an organoiodine compound, a methyl ester, a carbamate ester and a polyphenol.
16205318	-1.3509281 1.3869894 -0.5694217 0.7374944 0.07340473 -1.2242539 -0.0069282744 0.96603096 -1.9631474 2.5878859 2.169679 -2.0118961 0.69029844 1.6274819 0.35189843 -0.9630488 1.2807086 0.03622338 -3.654489 1.2951586 -1.7672131 -0.39140564 -1.265276 -1.5559707 -1.3218843 1.5395899 -0.15577954 1.5737219 -1.1577036 -1.0177408 -1.5184193 -0.6075625 0.32673678 2.3564036 2.3704545 1.4742112 -0.8185201 2.133575 0.9825811 1.3018397 0.10397598 -1.9820698 -1.3945735 0.7499662 -2.338869 0.6238172 0.8704761 -0.3356251 -1.5630274 0.8588352 1.1373732 0.4390678 1.8645489 0.70736015 1.3596087 0.55301255 -0.78690517 -0.0090876445 -0.8936697 -0.7749786 -0.274958 -0.6625012 0.872092 1.100177 -1.2824556 1.2300309 -0.001777105 0.80872583 0.65941757 -1.0485605 1.0691333 1.3467777 -1.6988684 0.4581787 -0.7755544 -0.50057673 -1.2433282 -0.09828344 0.7809396 1.3264905 -0.7854144 -1.0379726 0.09288748 1.7216566 0.12644449 -0.48011443 0.12164633 0.9102667 0.25101468 0.3029548 -0.79793173 1.263654 0.048398376 0.7110087 -1.4802753 -0.9708234 1.0571437 -1.1625874 0.32019958 0.041686 1.3795965 0.5545106 -0.891845 0.03503616 -0.68781996 -0.018035375 0.63808674 0.39510033 1.2648194 0.9849061 -2.2547832 0.13597146 -1.7343683 -0.63055426 -1.2134023 0.23158695 0.15378597 0.0013090568 0.6728529 1.4320443 1.7489542 0.20828003 -1.2558879 -1.8510306 0.59464765 -1.9398764 2.6348612 0.48686665 -0.8459754 0.88168675 1.5811734 -1.2155422 -0.3559516 0.79142493 0.5481597 -0.6476822 1.1091442 -0.8561747 2.187201 0.6494121 -0.9632793 0.06745803 1.744961 2.6169116 2.303246 -0.4387213 -0.5553068 1.7624093 -2.1966145 -0.3637647 0.5386699 -0.63324535 -2.0000718 -0.3466087 -0.32519183 0.13362536 0.9527109 0.3031649 2.1260772 -0.46913302 -1.2381053 2.095425 -0.5001016 -0.43451938 1.9076262 -0.48830056 0.72216654 1.5569402 -0.4482606 -0.4893815 -0.2642195 1.4189405 0.61515605 -0.6725043 0.7611714 -0.69395125 2.786808 0.06243024 -0.43241885 -1.3408759 0.3133009 0.25666958 -0.83899 -1.0457133 1.8167963 0.014674887 -1.8186636 -0.6314479 1.8903427 -0.06370512 3.0632603 2.4252012 0.92945874 -0.69281757 -1.279886 1.4284918 0.5295316 0.78829634 1.1083359 -0.5220466 -2.1370206 -1.0624943 1.5185702 0.8257031 -0.073779315 -0.19641781 -0.5881796 0.13932812 1.3082604 0.7697622 -0.9866549 2.1808305 1.322101 -0.8923768 1.1413444 -0.35708162 -0.24030897 0.4674146 0.98920184 -1.1537542 -1.0106294 0.6806638 -0.9198625 0.98511225 -2.1610966 -0.26066568 -0.29375643 -1.0113955 -1.3806574 0.68530095 -1.0289333 1.2634853 -0.48198462 -0.89006424 0.6407715 0.51701 1.0156703 -1.2367129 -0.4385761 -0.5862807 -0.20331094 -0.37562138 0.6266084 -1.3727053 -0.49519256 0.13589 0.08029636 -0.066802055 -0.7784588 1.7229791 0.6384702 1.181626 0.2600788 2.4073102 -0.102069765 -0.14097844 2.1150494 -2.696572 -0.16114709 0.05132994 0.09050566 -1.2875708 -0.84122753 -1.4986249 -0.02274175 -0.002373822 2.6613915 0.5143087 1.9920714 0.6368201 -1.1775701 0.32324868 0.91404396 1.0585521 0.7186289 0.5015172 0.69658434 0.6204674 1.3484017 -1.3438877 -2.4324882 -0.88588756 -2.2428832 0.11750965 2.4916632 -0.24609584 0.41696805 0.027309459 1.8259795 1.1050361 1.820373 -0.9013813 0.55221504 -0.40493256 -0.11442843 0.32446685 -0.12622902 0.95268166 1.3021239 -0.12886716	Sulfinoacetaldehyde is an organosulfinic acid that is methanesulfinic acid in which one of the methyl hydrogens has been replaced by a formyl group. It is an organosulfinic acid and an alpha-CH2-containing aldehyde. It is a conjugate acid of a 2-sulfinoacetaldehyde(1-).
25201006	1.686657 7.171513 0.6082277 -6.436021 0.87271816 -8.256603 -8.6990385 4.3162794 -4.1763706 4.806679 5.1982493 -4.8983226 1.2985195 4.7735014 0.91983193 -2.592845 4.679694 1.743393 -7.5158925 5.0599055 -7.2338715 -1.7804942 -4.7142315 -9.21575 -2.4394374 -0.035969526 0.6993134 12.002702 -4.1124854 -4.5054197 -0.8569141 -1.4374789 0.80301154 3.1525142 3.0691433 2.473242 2.0516121 5.6620193 -0.24299854 1.9051679 -6.0714045 2.1106842 6.483355 -2.940749 -4.548492 -4.814659 7.1475925 -2.2457213 -3.2059247 5.3674145 9.960471 0.31525016 4.1082926 2.5729342 -0.5333426 -0.9637065 -0.7150002 -3.8664532 -5.206179 0.80701995 -0.89871556 -2.497413 -2.056511 5.7286367 -0.97967494 3.827173 -1.5605791 -1.8163544 3.7354016 2.374425 -1.6756885 5.487574 -3.754356 2.3227782 -2.231224 -3.9593718 -6.1342654 8.702585 4.564297 7.5222845 -1.9855773 -4.462511 1.4415262 1.8595536 0.69669175 -4.81927 4.589734 -0.9495735 11.428431 -3.6969612 0.7433896 -4.3735404 -0.5796067 2.9149718 -1.772765 0.033615135 -0.17354187 -2.1883478 -5.427369 -0.67833126 0.08035512 -3.521613 -7.895852 -3.6956034 3.1369712 2.7349675 -1.2239149 -8.690447 -1.1010112 6.896653 -3.5001657 -4.3898516 -3.883297 0.071295545 7.036146 -5.5321198 4.4002423 1.5446649 3.4938657 5.5250063 2.6488092 -0.0740505 -6.7936535 -2.8940148 9.2665615 -12.565021 8.703137 7.819889 1.31172 3.9472659 9.44631 1.1167843 -9.312875 5.2354307 8.6719475 4.314507 0.07092038 -1.3551873 6.1189156 5.401315 -4.350604 0.56582165 0.15366264 5.822386 10.111583 -9.783081 -1.5601745 5.9936275 -8.120946 4.52962 8.118038 -3.3249927 -10.27901 0.6352361 -0.7307108 0.79983526 6.6963434 3.863646 6.824628 -7.4331694 -9.260216 -0.357104 -6.0945015 -5.6006308 1.5128309 -5.556185 13.476595 4.971983 -5.675724 -0.6415415 -0.07054438 0.24369724 6.176374 0.08821474 1.7442833 -5.5414867 5.708032 2.3987179 -8.752491 -2.3538373 8.701028 2.2062545 -6.655401 -0.34114993 5.52328 0.81255853 -5.1300044 1.9096106 -0.49400982 2.9270988 9.453766 3.0077646 1.5376263 -4.265379 -5.449467 -1.1417152 3.7595491 3.5686452 1.7446973 2.183434 -2.9324381 -8.050307 2.6173396 5.973106 1.8839163 1.6738623 1.2683413 0.9578118 4.6101375 7.1413426 -2.588924 4.185997 2.0339649 -2.0094876 4.36373 2.886075 -5.6405187 -1.3364315 1.3893828 -1.8779728 4.5687475 -6.075135 -8.560179 -0.32509845 -8.724596 -0.038057998 4.1117153 -0.58516496 -2.9470704 0.053214706 0.89189017 6.621461 1.8191148 -3.8623314 -1.2868242 3.2869813 2.558712 0.82539564 0.53486884 0.28395835 -0.41174036 -4.3221946 -2.8058634 -0.14267191 -2.2684546 -5.1187196 2.877517 2.216904 -6.278461 1.8499451 3.3835278 4.8948016 3.1722493 -1.304546 -3.8209577 2.0774167 6.457032 -9.012827 0.7135623 -5.241535 -1.6913605 -2.8768084 -5.3853297 -0.49400103 -6.1120753 -2.792322 -3.0441306 0.20710588 4.327375 3.9430432 -1.3953712 -1.4937605 1.8842635 7.865662 13.108619 -3.9664829 -0.23920599 -0.47689116 -1.6189659 -2.4066553 -9.419141 -9.4097395 -6.70174 4.138338 4.3199205 -4.430504 2.3407724 -3.5224857 8.395278 0.8451536 4.708527 1.0414388 10.514089 -2.0615375 3.2886276 -8.368184 2.7569304 -1.9135693 1.1797421 7.7738795	Benzyl cetraxate(1+) is the conjugate acid of benzyl cetraxate; major species at pH 7.3. It is a conjugate acid of a benzyl cetraxate.
46878373	3.246666 7.6735177 1.1348857 -3.5285132 -1.9795488 -7.5611973 -6.9722342 0.74446744 -1.1768605 4.4430327 3.9601326 -2.1899452 -0.7504186 5.187077 1.2708542 2.177456 4.2203765 -0.38865095 -7.9067497 6.9149384 -4.094301 -2.9101975 -4.1508493 -4.403011 -3.7267404 -1.4059428 0.38176447 7.8111796 -1.1171372 -3.288711 0.27245694 -1.8397331 -0.8409791 2.850627 6.044981 -0.4487898 -0.41308868 4.928795 -1.9396383 -1.3536848 -5.8922176 2.4711602 4.683854 0.13146925 -1.618333 -3.6922586 3.5086873 0.03842659 -1.1592404 6.055217 6.2135053 -3.7792675 4.156531 -2.0054204 2.147756 -0.9644094 -2.1309767 1.4362679 -4.753314 0.98069453 0.5522045 -2.0311635 -0.8355328 9.043231 -2.2997284 1.3985016 -1.0865917 0.103918165 0.61132973 -0.7681782 -3.5867233 5.5621967 -3.9615555 1.528424 -0.4026151 -2.0537462 -6.830277 8.460903 2.327746 6.2632 -2.6327908 -1.5087918 1.5097393 3.7359946 -1.4237514 -5.9003544 4.815559 -2.6253138 10.719315 -1.7194455 1.0729353 -3.8404431 -2.2504146 2.864247 -2.0235665 2.5944986 -0.25647673 0.028848 -4.08475 -3.6148756 0.75812966 -3.483852 -6.7469053 -3.233715 4.83763 2.3098967 -3.9150405 -5.313826 -2.3884642 4.2316523 -3.2283924 -3.7524595 1.2164071 -0.6778108 7.860233 -5.605441 0.60423017 3.6549993 4.19728 2.6296134 1.4783212 0.9506288 -6.5265803 -1.9858428 7.272835 -9.768952 8.307624 4.339362 -1.1357336 2.2171507 4.3250012 2.4395092 -8.480769 5.8076887 6.9334207 2.4157434 0.7326511 -2.3335664 2.2233448 4.9339967 -4.424013 1.4730648 0.7946 1.6662515 9.752477 -3.6376283 -2.6288152 5.58847 -5.4476748 3.5633657 5.2708507 -1.2252492 -9.049514 -0.48987794 0.9009728 0.5040885 6.5064983 2.953194 5.3579187 -4.531564 -7.4369593 -1.1160957 -5.3453617 -2.413883 -2.4874098 -2.4008536 12.816163 5.1127133 -6.16423 -1.2971241 0.4984458 1.6337326 3.3477676 1.6820825 0.29767257 -1.7398746 5.0748787 6.459234 -5.239915 -0.8083209 2.0641963 2.1415296 -5.389331 0.4873438 2.48194 -1.3152466 -2.9924152 -0.53235364 0.40396947 1.0419309 6.7406197 3.6015992 0.060138512 -2.133093 -1.9940397 0.5916259 4.2254086 1.7378106 0.093936026 3.5845773 2.9151533 -4.5527534 4.726063 5.3544188 5.0000544 1.6768909 1.264071 0.109385215 3.0542002 6.99637 1.7613025 0.9121704 -2.8933516 -0.5996497 0.4965446 4.026987 -1.5769606 -0.60616946 0.39595914 -3.5001059 2.524399 -5.724682 -2.5524716 -0.20651901 -6.5497465 -3.7717216 -1.1409289 0.5841023 1.53936 1.6491411 4.8723316 3.8075242 2.979402 0.44268787 -0.19075018 2.4091504 2.046629 1.688691 -3.183359 -2.0661867 -1.5496137 -4.266676 -1.5595862 0.6330349 -0.5435018 -2.3541996 -0.44706658 0.30855632 -4.458018 -1.5730804 1.754352 4.788406 0.82450104 -2.2424338 0.49037635 2.2210984 2.6236033 -7.6280828 0.21709573 0.4741526 -3.8244257 -0.5166719 -2.725811 -0.76234305 -3.9744024 -2.9036102 -2.0449865 -0.9010211 4.494061 2.2018592 0.8690945 -2.4224982 -0.5385579 4.6307507 10.933199 -1.7637002 1.0894467 -2.5062695 -1.0956411 -2.4875534 -5.6018424 -7.0646687 -3.8432167 3.726496 3.1539848 -6.2976923 0.4356191 -2.8299263 4.8365297 -0.047701247 1.524418 -1.695121 10.847053 -2.2005348 0.42360437 -9.096738 0.18519688 -1.9870156 1.8976666 4.17829	(6S)-6-hydroxyhyoscyaminium is conjugate acid of (6S)-6-hydroxyhyoscyamine arising from protonation of the bridging tertiary amino function. It is a conjugate acid of a (6S)-6-hydroxyhyoscyamine.
25053218	-3.7330377 6.0516896 -3.765105 -2.3290253 -0.20060813 -6.7317877 -8.343744 2.0399723 -1.6420867 0.04662162 8.190183 -7.398508 1.5837272 11.682895 4.407104 -2.083845 6.299118 0.70445776 -14.133224 7.473113 -5.2402735 -4.2431455 -0.7950926 -5.98733 -1.4247547 -2.9728374 -0.7394484 9.123195 -3.1271055 -6.8006935 -1.9392159 -3.6944296 6.338483 7.5785656 0.88689744 6.9900203 2.4425683 4.658018 0.646522 -0.37865967 -1.3945235 3.844186 2.0636132 -7.051245 -0.4484815 -3.6836097 9.511117 -6.3221173 0.3844899 2.071891 7.1883698 -1.9736568 4.800914 5.505674 -2.658646 1.5706122 -4.421044 -4.7131815 -7.210586 -2.321997 -0.6144638 2.3418465 -1.6826866 5.4785986 -3.6165292 1.1784666 -0.3799528 3.1771164 -2.075959 4.298683 0.48126236 3.226881 -2.467313 -0.23847866 -2.3393788 -1.8231046 -3.8874943 8.594711 9.908597 12.770804 1.6089456 -5.531236 -0.0019877292 3.4762654 -2.4365346 -3.0132327 0.08757433 -2.1761837 10.536764 -2.6554143 -3.8278105 -5.7200522 0.07724338 3.0527258 0.9913458 5.5916023 -0.34094283 0.33467463 -7.795321 1.4115465 -1.6914608 -6.2680907 -8.547899 -2.4288826 4.7009125 1.3323123 2.609404 -7.2392263 -0.7040405 4.4002895 -2.7995136 -5.3342276 -5.530781 -3.735832 9.185717 -4.9037905 4.546773 1.2666715 0.7099413 7.3023286 2.0239582 -3.0613682 -7.8018274 -1.2414622 9.62886 -7.490252 8.361704 4.7295265 -0.39154646 4.184628 6.5353966 -1.2785761 -12.55495 4.982217 11.48378 3.974001 -1.9078848 -5.0534444 4.1173587 9.183957 -2.9659004 -1.7369304 -1.0157967 4.012238 10.766425 -7.800842 -4.848201 3.9819207 -6.632902 0.8497648 8.90739 -3.1647856 -16.162493 2.8709533 -1.0006992 -0.5255369 6.661135 -0.39794707 0.42350674 -9.409468 -2.9384496 -0.34555912 -7.944363 -3.9574525 5.9745455 -7.2138658 14.737805 7.0282288 -6.2307725 -4.5472918 -2.2648313 -1.5083503 9.54144 -3.5653114 4.9817286 -5.0860896 4.382736 0.4009915 -5.5665026 0.978082 7.987775 -1.0939883 -5.1669674 -1.874349 6.5289736 -2.870558 -11.131687 6.7577553 -2.5110261 -0.39029145 11.915873 -1.9055347 -0.29189843 -3.8311338 -4.335244 -1.2890491 5.8878703 -4.506381 -1.2340103 -2.022294 3.9232693 -10.454057 3.6605961 3.3342638 0.4415872 3.0969055 1.1671362 -2.424677 8.456488 3.7323284 -2.203701 9.906578 2.3884661 1.9532043 9.138461 1.4534991 -3.3988245 4.6550264 -3.352231 -0.44789216 4.910822 -12.823262 -6.7914658 -4.687362 -9.0631485 -0.85124207 9.313023 -6.77929 3.1839159 -4.229418 2.699747 10.293072 2.142134 -2.2331758 -2.4723892 0.6650679 -2.3493674 1.0312321 0.46905506 -0.31478727 2.2303917 -7.678428 -4.945897 0.36788297 -1.601578 -3.8386965 6.0983367 1.8854023 -5.8439546 1.9870155 3.4213111 5.7888007 7.1168118 -1.3616967 -7.2600436 -0.8381355 3.896982 -4.916632 2.7941535 -7.53033 -0.7759001 -4.16354 -8.810868 5.135176 -9.390366 -0.6675945 -2.4762871 1.2592697 1.7312006 3.5732214 5.8859906 -4.335845 1.1132143 12.654486 12.877231 -6.448698 5.2756166 8.424244 -0.81379676 -2.9742398 -12.560624 -9.641947 -8.569745 8.898859 4.8634205 -3.841689 3.4869118 1.1710064 6.172972 -1.5348498 3.8909788 1.3981018 11.306141 -5.993268 2.9626424 -4.3745747 0.6519406 3.0277338 2.6445453 5.3908305	Cladoniamide F is an organic heteropentacyclic compound that is cladoniamide G in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol, a lactam and a secondary carboxamide.
26077	-0.06460367 -0.06753637 -0.31687507 0.016211122 -0.49895597 -3.0045173 -0.5891342 1.381371 0.3030839 1.5817419 3.2735095 -1.5957972 -1.2786784 0.6207328 1.7570856 -2.8063989 -1.3805822 -0.7793654 -2.9822154 1.3228188 -3.4981828 -1.1710929 -0.7931063 -0.79336166 -0.39578137 -0.91911674 -0.023743838 0.32156548 -2.6750789 -0.6107118 -2.145579 -1.2274644 -0.40549812 2.0393424 0.31729838 0.81012005 -1.0226754 1.0516355 -0.5452113 -0.4933339 -0.5867754 -0.8143475 1.2077748 1.4237175 -1.3014201 0.81239533 2.6427128 -1.5052994 -2.566965 1.0440924 1.6911545 0.48346 2.39916 2.0870101 -0.57557005 1.95672 -1.8713939 0.047324464 -1.4198936 -0.94352317 1.7591218 0.28993183 -0.627762 -1.2092111 -1.9120673 0.7102022 1.3330144 0.8288285 0.63719565 -0.07942618 0.9816215 -1.1096706 -0.28750294 -0.93435925 -1.5385638 -1.8187572 -1.9602137 1.6343348 2.4562175 2.276144 0.8021955 -1.8585013 -1.7418982 0.6468343 -0.18951662 -0.6524533 -1.9131564 1.7523136 1.5241092 1.0713171 0.1848665 -0.10388996 -2.7151845 0.62058675 -0.80627 1.0882024 3.9596334 -1.3481932 -0.884691 1.4429102 -1.821921 0.4136205 -1.9409639 0.9784616 0.078464165 -0.4950242 -0.84788126 -1.663259 1.0603034 0.06460291 -4.567836 0.53307545 1.2412355 -0.9178531 1.477673 1.382093 0.4062793 -0.7399714 -0.79625213 3.018692 2.4039447 -0.73927516 -2.492754 -2.4136117 0.68198466 -0.24461624 1.8933573 -0.66624296 1.0197588 0.83222115 0.62965405 -1.2662278 0.05827698 0.9469702 -0.15762925 -0.31071723 3.6730704 -1.7203131 0.86089605 0.7430514 -1.4648829 0.22902998 0.08974062 -0.18120524 3.2803552 0.8343854 -1.5323383 2.2712877 1.1128471 -0.78874916 1.48633 -1.7598969 0.9252219 -2.230145 0.23198514 0.4199744 0.9662513 -0.86478394 -0.30216652 0.92917603 0.13862172 0.36158714 -1.9960196 1.9535251 0.6250503 -2.274058 1.2521565 -0.2213881 -2.1693552 -0.16988741 2.2333176 0.9406767 1.3238807 -0.17743646 0.12885714 0.5944183 2.4504194 3.0088432 0.91934484 -0.68029314 -0.29936674 3.1670878 -1.1309633 -0.10697908 -0.29220623 0.9874775 -0.11387479 1.3625283 1.153938 0.56988925 1.9843308 3.0323071 1.3479443 1.4337566 -1.8880901 -1.504917 2.5027037 0.39067355 -0.8493765 -0.56777674 -1.5555607 -3.5615237 3.2018828 3.2594762 0.53739727 0.94685477 -0.1275414 0.6221453 1.3266778 2.8784404 -2.2033212 0.2423574 -1.098217 0.7418835 1.4766399 -0.82388693 0.373518 -0.93957675 -1.4859451 0.349793 -0.6869296 -1.1853169 -1.5514306 0.75439066 -0.2473542 -2.6458116 1.1269306 0.5492591 0.9640202 0.17864238 0.17534757 2.7971735 0.0177477 1.8535883 0.3725144 -0.3315005 0.76189494 0.048425138 -0.5909105 -0.637869 1.2887175 -1.8100123 -1.170644 0.15477458 -0.5273213 0.75579965 2.867211 -0.34249383 -0.93454325 -0.44381735 -0.1775644 1.3137337 1.5741453 0.18933241 -1.9699757 -0.08140336 -0.05035721 -1.3313278 0.9121507 -0.9010637 1.0724884 -0.6358941 1.1357859 1.1926677 -0.25425604 -1.6430061 -0.4419744 1.5890646 0.6592839 1.9957688 0.7555028 -0.5606734 1.0339402 3.8717146 2.9708896 -0.48222512 2.1834545 -0.6132705 1.1214328 -1.2482139 -1.2491475 -1.3402295 -2.2567875 1.598632 4.4035387 -2.8046174 1.7515678 -0.31951982 2.2515745 1.0079105 4.3817 -1.2216479 2.2335997 -0.94193643 -0.029150754 -1.080127 -1.1418695 0.73588216 2.7754164 0.54083824	Beryllium sulfate is a metal sulfate in which the metal is beryllium (in the +2 oxidation state) and the ratio of beryllium to sulfate is 1:1. It has a role as an allergen. It contains a beryllium(2+).
70684	-0.38609186 0.57557565 -0.11587225 -0.76773363 -1.531233 -2.2854915 0.32951698 1.6179681 -1.1631734 1.6811831 -0.27041906 -1.752157 0.43455178 -1.140236 -0.5554117 -0.98246264 1.0531594 0.15378709 -2.6683824 0.7843389 -1.3453195 -2.03361 -0.56698126 -2.9124565 -0.91003966 0.5494685 0.7495899 2.0177531 -0.8447043 -2.020538 -1.3732071 -0.7919935 0.8533395 1.8567661 0.77163905 1.7991061 -0.21142131 1.8458052 0.7720559 3.0482714 -1.4208243 -0.007584572 -0.054969974 -0.3706361 -2.1362622 0.79370546 0.57673913 0.1863952 -1.1825835 0.7040327 2.07609 0.59580255 0.60817367 2.3630378 1.1671699 0.7106382 0.06886639 -0.2650591 0.32955906 -0.72275525 0.36967593 -1.1302361 0.60621035 0.6267011 -1.746451 1.3370928 1.3258672 -0.34653178 0.9397983 1.3602669 1.5510746 1.7953963 -2.2365243 -0.0059528574 -0.8948261 -1.3261001 -1.1832521 -0.49342635 1.4882421 1.0123683 -1.4512486 -2.212202 -0.7653958 1.2696904 1.2978092 -1.7266889 -0.4901936 1.2975466 0.69442576 0.35947645 0.04758633 -0.013538346 0.47334296 1.4582679 -0.6970265 0.680091 0.9267706 -1.8384297 -0.991987 -0.52631897 1.177466 -0.20225003 -1.9470911 -1.8856113 -0.8557888 -0.44917756 -1.2941883 0.26027188 0.11401294 2.0394702 -0.04222834 -0.7024542 -2.0214825 -0.22625396 0.39764383 -0.18879466 1.1033447 1.7709473 0.96862566 1.6960438 -0.03138648 -0.58790284 -1.1356256 -1.005165 -0.16962363 -0.9200152 2.39193 2.069082 -0.6135299 1.1928852 1.7821858 -0.48349836 -3.2223816 1.4907731 2.2273808 0.83276093 0.1355735 -0.31353867 4.0734973 0.5350048 -0.75604016 -0.18848726 -0.6558458 2.150728 2.8504071 -3.180634 -1.3410747 1.8107859 -0.7579431 0.6281672 -0.045457125 -0.9736893 -2.2005298 -0.054512165 1.0275421 0.34588787 3.1114254 0.89253515 1.6624751 -0.028929517 -2.833443 0.47408763 -0.5126795 -1.3145392 -0.47731435 -2.0430636 3.170651 1.7604159 -1.702895 0.29413176 0.16117549 1.2400827 1.9788649 -0.67612153 0.76408947 -0.7794321 2.7281733 2.1388109 -1.5037438 -1.8283844 2.2128508 -1.1695384 -1.9309931 0.4136263 1.3482585 0.45474264 -2.592597 0.6581395 0.331968 0.10323851 2.4919357 1.4584479 1.5473378 -0.9142067 -1.4130139 0.76479304 2.0756564 0.7153501 0.5709232 -0.3245072 -2.6195292 -0.92066425 0.8709797 1.6913868 -0.8531008 -1.0583156 1.3083696 0.18799105 1.2235253 1.6215811 -0.110269785 1.4460677 0.94800574 -0.28013867 3.4427311 -0.46582383 -2.3291702 -1.1359115 2.192773 0.14556608 0.44836947 1.5525447 -2.0057688 1.7573317 -2.866799 0.7348136 -0.16623038 1.1712235 -0.46399152 0.25666967 0.9661266 1.1121378 -1.5115709 -0.38509452 0.37241825 0.40664095 1.0117216 -0.4805527 -1.360147 -0.401285 0.9713944 -0.083353326 -0.9861225 0.6015951 0.38331607 -2.3199873 0.2501011 0.312123 -1.8626461 0.16138184 2.3616822 0.81310606 0.1165989 0.82332426 -0.96107394 0.050445344 1.6896104 -1.9090295 0.9603061 -1.2491238 -0.061770372 -2.4085271 -0.20193622 -1.2994295 -1.1950574 0.27255222 1.1299355 0.13301761 1.0857418 -1.4908357 -0.6687883 0.52367014 1.579431 2.8950758 2.017591 -0.6441602 -1.3322185 -0.5950897 -1.7557247 -0.8588174 -2.1782486 -0.0020846054 -0.4110783 -1.3804789 0.21492718 -1.1160187 0.5003853 -0.104294494 0.6611079 0.061029404 3.0473642 -0.9382579 1.4900163 -1.24973 0.12460331 -1.590668 1.0286467 0.5229999 2.748276 1.3437299	3-bromopyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by bromine. Synthetic brominated derivative and structural analog of pyruvic acid. Highly reactive alkylating agent. Anti-cancer drug It has a role as an alkylating agent and an antineoplastic agent. It is a 2-oxo monocarboxylic acid and an organobromine compound. It derives from a pyruvic acid. It is a conjugate acid of a 3-bromopyruvate.
5289038	5.699407 22.213547 0.27930504 -0.19452888 6.622841 -28.829037 -6.054572 13.519276 13.675175 11.755741 8.680199 -15.7071295 -6.5340757 16.43807 7.391331 -4.9878845 7.678976 -3.2194383 -33.737934 16.184113 -14.000296 -15.804476 -23.29835 -6.1092935 -14.325715 1.9373783 -3.3645408 12.670919 -1.3316236 -12.939262 2.3596978 3.4369733 5.483626 9.211653 21.357628 -0.9062227 2.1882305 13.8731575 3.1791716 -6.4405456 -14.772804 8.233071 -2.3959165 -6.6113024 -13.021406 -0.41282547 4.939288 0.2791615 -1.7358484 9.918142 17.961065 -6.8630576 10.664543 7.3993187 15.835165 -4.378142 -4.424486 -2.814185 -12.273401 -9.843102 6.315456 -9.406035 5.866759 11.628542 -8.387915 1.6944664 2.736383 4.2980905 2.8973122 1.7169093 1.5828475 5.4389606 -18.240593 6.3594666 0.5512581 0.45390606 -17.060215 14.126571 3.116994 7.9379063 -4.5739603 -9.830324 -0.8442597 6.465863 -0.94220996 -2.0892441 16.343815 3.4270558 12.126657 -11.373701 -4.1799593 -4.0809126 4.7632732 -0.9078308 -7.44115 -1.9894104 12.344423 -3.754258 1.8478049 -3.5178974 9.028602 3.321098 -18.036274 -0.24953286 7.696536 -2.011615 7.7282825 -3.044984 3.877615 14.63487 -11.165706 -0.26089585 -3.240462 -2.5887356 21.94141 -5.8454056 -0.46781442 0.49299037 17.553064 10.028745 15.205119 -1.4972278 -27.857977 1.1549623 11.423423 -20.176739 28.3448 12.181286 -5.6948996 16.251606 7.6517 6.64626 -18.262089 19.182789 31.88905 4.283218 12.615003 -0.6489344 19.960747 19.080513 1.7706999 -3.4616084 4.903533 10.141714 26.352848 -11.571197 -7.1167307 26.094696 -21.798958 4.4209085 19.03599 0.5931705 -25.330648 -0.4184387 -5.2561817 7.5740247 23.13843 17.98311 20.015606 -9.361284 -12.397018 -1.2654108 -22.59448 -4.383394 6.598125 -13.698652 37.41705 8.228754 -12.797161 -4.8839355 7.7625766 6.774108 17.174713 -8.033157 1.6020764 -3.6736827 15.131849 4.904644 6.164352 5.320742 -5.700157 1.0240709 -6.9679484 -7.875859 13.125243 -4.4046903 0.36480004 -7.1134524 -0.016973183 -7.132134 17.56263 5.450927 2.9216733 -0.26984861 -6.5935693 8.327202 1.8724322 -6.1251497 -4.5214186 -0.119944856 -3.44607 -10.99473 10.343003 16.128876 9.02846 5.9321833 2.0130863 -6.385765 9.933917 15.761133 4.698276 4.284194 -4.2435927 6.1842093 -2.513128 11.995977 0.52506465 8.394742 9.014508 -6.595213 -3.5360293 -19.413967 -6.0234756 5.608119 -8.993267 -13.687193 -7.9368024 -5.4904604 5.8711467 -4.709159 0.22652237 10.713116 0.41594347 -0.18300626 -4.4062457 2.03519 15.887776 -3.7057261 -6.404081 -8.331987 0.87049747 -6.8907137 -7.2430167 -1.0736723 8.887051 -4.0737066 0.470199 -7.744075 -1.5451406 -6.8155184 9.150118 7.7486763 3.8359215 3.0372355 4.221388 15.5843935 -1.8518627 -22.96936 -7.1917524 -2.4667377 -8.872033 -6.3340664 -2.309157 1.3020886 2.34962 -6.708545 4.9020553 3.3161676 2.5703988 -0.3564398 0.9353347 7.715452 8.73591 -6.526604 22.630531 7.513617 2.204902 -12.354544 -0.5583227 5.254131 6.0309105 -11.284489 -5.5241427 -0.028399289 7.393077 -17.085247 -1.5185832 -9.3978615 6.0918975 -6.012557 5.0691257 -6.458474 15.508885 -5.5298023 4.3021717 -13.627332 -4.1687 2.9434667 3.3982725 8.998721	6-hydro-beta-NADP is an NADP obtained by formal reduction of the 1,6-position in the pyridine ring of beta-NADP. It is a NADP and a NAD(P)H. It is a conjugate acid of a 6-hydro-beta-NADP(4-).
126559185	2.3663135 8.1179695 -1.6870313 -3.3477128 0.6691293 -8.627721 -10.461849 3.975442 2.19138 5.659633 5.0293026 -9.479317 -2.6032698 11.844947 2.4700687 -0.66358435 3.7424483 -1.034735 -13.838724 6.940072 -8.652731 -3.2250204 -8.902116 -5.58928 -6.97069 -0.675968 -1.9186989 8.855247 0.07255405 -4.935331 4.0819125 1.2591527 0.9085805 6.4620037 11.269242 0.3038089 0.5365701 5.4657097 1.3870841 -4.830304 -2.6574297 0.94992554 0.8139708 -1.1359107 -3.6962523 -2.2216043 3.6693368 -1.264796 2.742526 5.043343 7.37467 -3.6085823 5.26846 0.8269154 2.3214953 -0.704128 0.18861878 -2.0456743 -6.0945015 -4.3520937 1.4032344 -4.2221127 1.9189298 6.648434 -4.6988063 -1.6653624 -0.5415039 4.5077167 -0.8967314 0.95382583 -1.752193 3.507996 -7.65791 -1.3203654 -2.2887743 0.48232228 -4.031818 9.305885 4.9796786 5.9305954 -3.594945 -3.2050567 2.6416755 7.112809 0.47773683 -4.1924076 4.9587016 1.2196687 9.974692 -8.352011 -2.11793 -4.201905 1.0403621 -0.5891315 -3.415527 2.611829 -3.2389448 -0.68293095 -2.8762856 0.17246081 0.68765575 -3.7411726 -6.968926 -0.00022527575 5.723722 -0.7291653 2.1269462 -1.0753247 -3.8800583 7.480265 -4.351224 -2.3652146 -2.7940307 -3.3158832 11.287922 -6.2916236 1.9017237 4.5624194 8.39378 5.9278336 6.4814095 -1.977254 -10.175095 0.4511764 7.2866244 -8.404654 16.728535 5.0068088 -2.815803 5.8312054 5.305735 1.6946073 -11.507613 8.479444 12.547177 2.7150965 2.4718845 1.4538879 8.187743 7.987575 -1.3682947 -2.6114013 1.559922 5.808235 8.578339 -3.644314 -5.875925 10.825273 -9.7356615 1.5428432 6.6346397 -0.7653444 -11.506054 0.5614334 -2.4997675 0.05549994 8.20748 6.2530622 6.7157393 -5.8163986 -4.6490555 -3.6901891 -11.229541 -4.5117335 -0.50633293 -7.3939853 15.203522 5.8742056 -3.443994 -1.2155797 -0.8863113 -1.651133 7.7696037 -3.2523215 3.7044408 -3.1706748 1.0754509 1.5234703 0.38041002 1.3446723 1.6125302 0.6401747 1.2613169 -2.1898494 8.247358 -3.46176 -2.668901 0.5905601 -0.052038882 -0.30516833 11.07115 -0.3433673 -1.9329108 -2.3809023 -2.2726042 0.6527317 -2.4225612 -3.5512564 1.807636 2.210593 6.0766835 -2.5767093 3.1454449 5.0614963 2.2399411 4.3900566 2.8595736 -5.5090346 5.4955206 4.4561987 1.4090956 3.0936677 0.59718055 7.399138 0.5258168 7.251275 2.4658947 2.1050496 -3.41299 -3.5642416 2.074357 -15.306387 -4.488113 -1.271569 -7.6547604 -4.1742334 -1.1533353 -5.903836 1.8593242 -0.82017475 -0.90035665 4.935116 0.7118358 -2.5769103 0.42144108 2.4266803 6.347845 1.0942279 0.16897808 -1.5313011 -0.3798922 -6.9906845 -3.9568357 -0.2709662 -0.363043 -0.47535712 0.32261723 -0.71740234 -5.036693 -3.8854413 5.422361 3.9629493 5.6320734 0.25954783 0.74087507 3.9635174 2.562001 -10.477019 -0.87123936 -2.2261286 -5.300587 -0.7366916 -5.125398 3.625055 -4.103085 -1.6255484 -1.4291338 0.25112644 0.63059163 3.650284 0.3241101 1.6614056 0.27487117 0.52007735 13.006428 -3.2355921 4.203331 -4.3994436 -3.1359956 -1.1149968 -1.7557764 -3.9438777 -1.0494369 2.6836596 2.7875383 -4.7473855 -2.515989 -3.0258482 0.6384476 -3.1665652 0.46475172 -1.3519822 9.790932 -6.455301 -0.61330557 -9.200647 -0.15602022 1.0461744 -3.6576104 0.9125991	6-de(cyclopropylamino)-6-(3-isopropoxyazetidin-1-yl)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-isopropoxyazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
52936986	-5.24302 3.3805082 -1.0814086 -3.6490834 2.5931284 -8.252431 -4.2990103 5.0886955 -2.9115188 0.27388033 1.9013354 -5.9470854 3.6470747 6.211475 4.1629896 -1.1066121 1.5150001 2.7585971 -11.044003 5.526066 -8.034735 -3.494652 -1.2725675 -7.699336 -0.71221304 1.1441816 -0.6301657 6.2216063 -4.3287663 -4.580701 -1.9071558 -2.9983394 5.0227156 2.5572636 0.76106626 3.9583683 1.8909721 4.547918 0.51935136 3.953361 -2.1398346 -1.6190717 -1.2086277 -3.1437864 -4.8391633 -2.1278577 5.7217116 0.09387694 -1.242087 5.1094246 5.1503816 1.038217 4.9942455 5.263489 1.4419807 -3.3417878 -1.4446021 -3.9347026 -4.2560325 -1.8636959 -4.1540117 -0.5393299 2.421056 1.0130413 -4.0740976 3.1829767 -0.8864171 -0.10963893 0.2745888 1.9623432 0.0063699447 5.293889 -3.2377295 -1.2468086 -3.562642 0.76740515 -5.556514 0.89984864 5.7142787 8.346919 0.6802255 -1.932232 0.66704917 3.0027814 -0.29182103 -0.9340604 4.176342 1.1605597 5.092067 -0.8751124 -2.1861665 -1.9146081 -1.6904963 0.99327064 -0.10781707 1.7439913 -0.89742434 0.38384557 -7.810774 -1.1331906 -1.9632615 -0.67734367 -6.91451 -5.6306205 3.8760371 -2.8490572 2.2689474 -4.141643 0.06806112 4.7468677 -2.5260985 -7.0876513 -4.773962 -0.4490882 5.452892 -4.5761294 6.625038 3.2601528 4.909342 7.4933343 3.32631 -2.1521618 -7.9886622 -0.65214545 8.013709 -7.079904 8.06899 7.8467436 2.0534363 4.4746118 9.982068 -0.79477274 -9.263603 3.9910269 10.034677 3.257937 -1.8703346 -7.988231 8.887575 7.5877104 -3.3217049 -0.84326506 1.9865379 7.874484 11.00898 -9.478939 -0.27221236 2.307213 -10.077222 2.9489913 6.51816 -0.9281259 -14.484219 -0.48472396 -1.4338081 -1.256095 8.442937 0.30775204 3.9114966 -6.941642 -3.1085835 2.277613 -4.8156743 -6.6467113 4.3305273 -9.41554 8.346573 2.9689803 -2.045298 -1.3446816 -3.8722115 0.49252245 7.263094 -3.2748613 3.929872 -4.638605 5.5266204 2.9465482 -5.022157 -4.9826417 9.962335 -2.7083611 -3.330313 -0.819718 9.692718 -1.7388526 -7.5279613 4.073699 -0.5333077 1.827776 14.185464 2.5389395 0.38310084 -3.2376404 -6.938228 0.29695877 2.4838603 -0.8324466 -1.3294148 -4.751687 0.8668138 -10.987224 5.309357 1.1590925 -2.3532133 1.9809872 2.1455314 0.7145629 7.165117 6.4333677 -1.0730635 8.291028 2.9384575 1.6333864 8.2496395 2.2218199 -5.995259 2.9723744 0.1380896 -2.3163223 2.3798208 -5.793647 -6.7170963 -0.6384729 -9.881248 0.31376162 3.0180984 -3.547392 0.9721774 -3.3599844 -0.62630117 5.8682184 -0.58722377 -2.7746613 0.20056763 0.90805167 1.7680017 1.3029535 1.6961391 2.427232 4.7899113 -5.8357124 -4.5767736 -0.7333929 2.6800566 -4.329305 3.306655 1.2507883 -4.0588064 4.0964675 5.655253 5.740527 2.1498473 1.4735422 -7.644516 1.143083 7.0140705 -9.730332 2.577746 -4.942311 -0.7509594 -4.127529 -4.438437 2.258469 -6.987097 -0.39307097 0.8153511 1.7641791 3.5820956 0.2911577 0.78661215 -0.25653931 2.270154 12.349964 12.161462 -5.9800444 3.8587136 3.113585 -3.924475 -3.8538256 -5.4950356 -6.617269 -6.384726 5.1286793 6.080896 -6.3411517 3.2162616 -0.88031256 5.2486897 -3.6230917 7.706169 0.72601813 6.5139837 -5.295157 0.39945978 -2.5824468 1.7173558 0.8377273 4.781859 2.516421	Bunodosine 391 is a N-acylamino acid that is L-histidine acylated at the nitrogen atom of the amino group by a (6-bromo-1H-indol-3-yl)acetyl residue. Isolated from the venom of the sea anemone Bunodosoma cangicum, it exhibits analgesic activity. It has a role as an analgesic and a marine metabolite. It is a member of indoles, an organobromine compound, a monocarboxylic acid amide and a L-histidine derivative.
11770512	1.840489 3.832328 -3.3182135 -0.67247736 -2.5844498 -2.4944124 -2.4998767 0.15241812 0.6432769 3.1733496 3.280009 -4.7459335 -0.8083887 6.3373523 -0.39400995 -1.0490313 6.6394496 0.17525223 -5.9182315 3.4864025 -3.073827 -5.3436503 -3.8770335 -1.4907441 -3.1410234 1.6653395 -0.13472794 8.500594 -0.66373545 -4.4251375 -0.518488 -0.5745783 0.7503395 4.755164 5.329072 1.8105489 -1.2727323 3.6316442 -2.3580956 1.888293 -3.4321172 1.0245152 5.9070315 -2.0108407 -3.4705958 -1.2916112 1.528212 -0.99611056 -1.6506741 2.7749894 3.3340905 -0.8712821 2.7328146 1.8315817 0.44777063 4.014825 0.041691925 1.0621446 -0.8750894 -0.33836275 2.5420032 -3.2986922 -1.7783171 4.7702703 -1.9165665 -1.1132414 2.3369157 4.197843 1.9269527 -2.1660643 -0.81601715 2.066786 -2.2699974 -1.6518157 3.4009337 -4.125635 -1.4935042 6.1145163 3.2719347 3.5946774 -1.9301636 -4.059848 -0.5423302 4.6888814 1.755516 -2.949269 0.49414897 -1.0925317 7.431755 -5.527305 1.6369247 0.71186644 -1.1724141 1.220394 -2.4049175 3.1863456 -1.1080947 0.17854638 -2.5326345 -1.4213316 -0.49248397 -6.0422916 -5.5793414 -1.2115204 2.7810647 1.8420768 -3.7683408 -4.5623393 -2.531718 5.5713606 -4.9170074 0.3938038 0.094355136 -1.0158545 3.2936127 -1.9920522 0.8339269 -0.5503415 2.2198007 4.8503003 2.1153216 1.6116897 -3.6630154 -2.9191153 4.7122936 -6.607682 6.5003753 3.4107351 -1.6786203 5.561201 3.728153 0.40360007 -5.6058865 1.0142903 6.470297 2.3418047 3.990096 3.4929345 6.7479258 5.7295723 -2.9956126 -0.63897836 -0.5876281 4.9531507 1.6194903 -3.0748222 -4.4356656 3.7374713 -2.029415 -0.17013165 -0.87338156 -1.4756684 -6.134751 0.13927656 0.18082708 -1.1077105 5.1744285 2.1223965 4.8635187 -3.5108528 -5.3908963 2.025393 -5.311688 -2.882863 -3.6412396 -3.157761 5.7748175 1.8757997 -3.5425513 -0.7931944 -0.47405654 2.2269716 1.7239461 0.7659373 -1.7749937 -1.7425641 0.859494 4.586051 -1.4797246 1.4741672 0.24077868 1.5729424 -5.7690735 0.49842042 4.00929 0.12995166 -2.2906253 1.8867368 1.4851131 2.1351857 4.626031 4.5771637 4.1710443 -2.635457 -0.5976775 1.6460798 5.0903673 0.9779198 0.79130447 0.66045755 -0.8169565 -1.4783239 3.0556176 4.979509 1.9502122 2.6328008 2.5293345 -0.6934812 0.8018112 2.7744877 0.73570603 0.6230885 -0.21959336 -3.8965335 3.9084833 -0.44135177 -1.1762866 -4.001565 -0.41757792 0.8324636 2.492647 -1.898955 -4.02131 2.3916805 -2.7838845 -3.6448889 -0.83185786 0.90015453 -1.779567 0.18970962 0.5161577 -0.44296807 1.3101633 -2.1543136 -0.34363547 2.0190816 4.1368394 -0.2370184 -1.2546554 -4.721111 -2.766272 -2.5048745 -4.652309 1.5721809 -2.24407 -2.5919917 1.7282401 3.2876458 -1.4143369 -2.077749 4.506751 1.4026723 -2.8379595 1.1858687 -1.106128 2.618 6.170595 -3.0363948 0.1837869 -1.5186824 -2.8838115 -2.2349951 -3.076208 1.3094909 -4.207217 -2.6764216 1.0322677 -2.1510272 3.3376691 -1.3858054 -1.1388298 0.09763253 -0.035000384 5.6389937 3.8181124 0.6469159 -1.2100444 -1.6304212 -2.495274 -5.1623535 -7.421784 -2.1536252 0.23135237 0.6820523 1.7979598 -4.302971 -4.638222 -0.3218923 6.667788 2.0814264 1.9063698 -2.093367 7.5829735 0.6844119 -0.9906302 -6.259584 2.7260776 -2.3780756 1.5250487 4.691828	9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid is a dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5, a methyl substituent at position 7a and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer). It has a role as a bacterial metabolite. It is a diketone, a dioxo monocarboxylic acid and a carbobicyclic compound. It is a conjugate acid of a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate. It derives from a hydride of a hydrindane.
9548566	-0.48321357 0.45208624 -1.5242966 -1.0953892 -2.1534078 -0.76242495 -1.2514952 -1.5184195 -1.7930552 1.3086704 2.4244425 -3.0755076 1.085268 2.4037313 0.61464363 -0.34181103 0.41883838 -1.3158811 -3.9792585 2.0380726 -1.2971379 -0.19102223 -0.3575659 -1.2481029 -2.6732385 -1.2129312 -0.36020958 3.3307 -1.303362 -1.789982 0.6590678 -0.31859395 -1.1966751 2.265555 2.8178065 1.5522797 -1.1932614 0.27216408 -0.34702438 0.18539311 0.50993955 0.9892137 -2.4121492 -0.61931765 -0.6423695 -1.8649647 1.4941112 -1.5932201 0.27516 1.3617029 2.2039871 -0.33331296 0.60630745 0.90793836 1.3530908 0.18725732 -0.29535416 -0.03521873 -0.8275002 -1.5083867 0.055615738 -2.4405186 0.9088659 3.500456 -0.6334627 0.21500275 1.6570762 0.77299386 0.20173076 -0.19729133 -0.053691342 1.8026556 -3.0822787 -0.15003066 -0.91848946 -0.4330136 -2.94849 1.5762322 0.97703016 2.942271 -1.2253522 -0.024716616 -0.9411166 2.3442118 0.2544406 -1.4927949 -0.17107186 -0.3956392 3.9096496 -0.7337912 -1.6275386 -0.26788887 0.32726252 0.797815 -0.12177993 1.8179255 0.6134581 0.31888154 0.5685219 0.3684459 1.0149993 -0.7080587 -0.7671 -0.65471447 0.34694657 -0.013372451 -0.18098195 -1.0208838 -0.46483797 1.656071 -1.3127743 -1.4552507 -3.462325 -0.43201125 -0.16702911 0.038959347 -0.040440902 1.2997231 -0.13209684 0.49275005 0.9110216 -0.29597038 0.8200562 0.7939633 1.0407414 -2.6624153 2.7782276 2.0917783 -0.32314718 1.219573 2.231134 -1.2007259 -1.9036542 1.3687131 -0.7210541 -1.3717502 -0.5526901 0.45898724 2.0655735 0.16561595 -1.8674061 -0.17448273 -1.6179748 -0.33721215 2.0550816 -3.3719625 -0.93281776 1.1110281 -1.803933 -0.25061488 -0.7278615 -1.1140864 -2.1381097 1.6454546 1.2461814 -0.45523608 -0.58920133 1.5381296 1.8089582 -1.1359274 -1.7210609 0.33443916 -0.3300493 -1.0687766 1.1314421 -0.09303695 2.408621 2.3281991 -0.8128159 -0.47525644 0.44244373 2.7262938 -0.15842263 0.85782063 -0.8946134 -1.1359131 2.2253466 1.9007118 -1.821297 -2.7723956 0.75844824 0.62100345 0.04478106 -0.22522144 1.0959578 0.36186698 -1.6100932 1.0804056 0.46769324 1.3280395 0.87853813 1.3845929 0.97637266 -1.578574 0.6690961 -0.42268777 0.9112981 -0.06425628 1.3614261 0.2533972 -0.13754141 0.37147772 0.8602342 1.4780794 0.041148912 -0.15439403 0.22463039 -0.33864796 1.4292797 -0.17151728 -0.3064213 -0.3374212 0.15741645 -0.08797693 -0.18784234 1.3653258 0.018453762 1.5486275 0.8494086 0.07023279 -0.3629276 -0.9334299 -0.051450297 0.04412669 -2.7462862 1.1745706 0.60952044 -0.18099324 -1.1869973 0.9966896 1.3571916 1.8825793 -0.6356841 -1.3905674 1.3570782 -0.08080719 -0.62753457 -0.7791574 -0.7601522 -1.0384725 -0.36304113 0.38831568 1.9756516 -0.69148743 0.07705544 0.46330193 -0.14052829 -1.0174637 -0.39654112 0.7881154 -0.23877057 0.37305716 1.2930396 0.47934625 -0.1912953 -0.003940195 0.17124848 -0.45578742 -0.026495276 0.7560374 0.1502365 -0.39802003 -1.9347336 -0.34666616 -0.050025314 1.0066329 0.4022799 1.3120528 0.31745657 0.21876743 -0.8286567 -2.0616295 -0.109601095 0.5701779 1.520667 -1.527895 1.2925359 1.4830117 0.9637687 -0.41272855 -3.0017982 0.2867059 -2.6478376 2.1696777 2.446341 0.23273982 0.35226548 0.49503565 0.49511164 0.6681156 1.3264418 0.07106951 1.7522485 -2.6348987 -0.4118428 -1.665944 -1.7760613 1.3512244 0.05025961 0.8591424	2-methylpropanal O-methyloxime is an oxime O-ether that is 2-methylpropan-1-imine substituted by a methoxy group at the nitrogen atom. It derives from a 2-methylpropanal oxime.
71296215	4.4996367 10.410818 2.8127816 -9.767007 2.8741074 -9.579208 -3.9434867 8.516571 -7.5649395 5.6416554 10.770769 -10.715595 1.7402259 -2.3430128 -1.2390026 -5.528795 -0.322662 6.8733153 -16.092468 2.049991 -9.436031 -7.653197 -2.3592267 -16.127684 -6.152652 9.915695 1.8635881 11.295151 -8.204344 -8.393784 1.6083566 -6.2205687 -1.2582669 9.021964 11.520961 8.920123 -4.853216 17.556845 -3.4757936 8.264226 -3.710032 -10.791552 -1.9355898 -3.9943757 -14.72556 0.6971662 -1.7275342 3.947436 -1.651957 8.180024 11.292953 5.4203506 8.744131 8.079093 8.324433 -9.234276 2.192167 -0.45200288 -1.0618081 -6.856771 -1.2337425 -15.141582 5.1226716 18.332024 6.7547035 1.5447419 0.33969456 -2.5324674 5.422782 -2.5963185 -0.009744808 -0.56131 -9.218935 7.532767 -2.7517447 2.0688415 -4.4420605 8.159729 1.7826073 3.0074239 -8.987546 -2.8866634 0.7755567 9.917354 1.7034163 -1.5231156 5.9226384 4.0097055 17.247574 -8.063759 2.7629757 7.08103 7.6538687 -2.0497265 0.093122326 0.5213691 4.138745 -0.3093207 7.350745 9.344558 8.950287 7.246191 -8.213788 -1.9697086 -10.290299 4.6708956 1.392135 2.7082007 5.311793 13.02516 -8.797895 4.0422635 -11.552129 -2.6014466 3.1380525 -1.4959645 -4.614201 5.6478457 8.72858 12.802841 16.421204 5.1449285 -11.485979 0.44676578 7.4094124 -19.98806 12.284351 16.5026 0.20456922 10.326775 15.572667 -6.5766783 -7.2993 7.6372733 12.176158 -4.9469643 7.1397595 2.411536 19.738192 0.7995722 -6.8654923 1.1911299 1.4152926 8.144896 16.527294 -21.563656 -6.53269 16.38214 -12.983228 2.1845183 5.61372 -0.30103266 -12.053349 4.3081045 -7.0857787 4.8610005 8.845868 15.675015 20.998552 -3.0766764 -14.232238 3.7769382 -9.738333 -10.007897 10.952913 0.30258918 11.000583 11.02333 -7.9714646 8.406982 5.750818 14.70798 -0.38025168 0.02214931 -4.576102 -1.2946417 21.256132 8.5745125 -14.25871 -17.196125 0.7511195 2.1413665 -7.783028 2.6293993 11.399901 6.671431 -1.3455346 -0.85896826 7.1603045 11.035429 4.358553 17.91763 -2.1384866 -2.974164 -0.104836196 3.4156008 3.2490668 8.029959 4.90002 0.9672339 -8.802458 -2.1723647 6.4275947 5.396317 3.574442 -7.7632732 0.6353135 0.31118768 2.4554453 2.4551125 -3.9602127 -1.0447509 6.487924 -11.350759 0.29895088 0.60244864 -8.628145 -1.4551276 13.054892 -4.650269 -6.0113044 7.495156 -6.294409 7.3293533 -22.83642 1.6787163 -8.272224 0.9527884 -9.0483055 9.630924 0.18713433 3.203123 -7.6817613 -5.5137877 1.3278531 -1.1870507 14.654093 -0.6939897 -7.3860803 -0.59970826 -0.7173997 -3.530932 4.89496 -4.585195 7.465693 4.5646677 0.743544 -4.6105614 -4.606585 10.458657 8.715352 -0.18442316 -0.71276003 3.7046351 2.414291 -4.6165533 8.592376 -10.046002 -9.276904 -5.0219336 3.252971 -7.685384 -2.139165 -5.9140825 8.625147 -0.52858776 3.730647 -7.6992617 10.825048 -6.1722426 -5.963817 -4.123709 2.244668 0.080155864 3.637483 16.400238 -5.5758924 -6.779749 9.575 -4.296603 -5.0044575 -0.895347 -4.787848 -0.7243217 13.220812 4.033404 2.1957483 -1.7004588 9.487744 6.888623 11.803455 1.2771482 9.194919 -2.7975204 4.2834415 -9.309494 3.9113781 1.6191102 6.6164618 6.932445	N-decanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is the N-decanoyl derivative of sphingosine. It derives from a sphingosine and a decanoic acid. It is a conjugate acid of a N-decanoylsphingosine 1-phosphate(2-).
122706207	-2.9233074 11.421675 4.497268 -0.61193234 -0.6434939 -29.528118 1.5792432 -0.3551878 18.293089 6.750418 -2.030346 -7.120631 -14.541116 13.465902 8.490798 -4.0030346 8.196114 -11.903274 -35.07418 17.320242 -9.866247 -23.006 -15.665489 -7.1563396 -13.506555 4.1349463 2.980145 9.004126 2.7837448 -8.721919 2.8096395 -3.8409264 4.0709047 12.461018 25.543795 -0.554425 -6.075261 14.594562 1.7421427 1.6352506 -17.548132 5.5051274 -1.6888922 1.0391874 -2.1894686 -0.95287955 -1.1270416 7.1533704 -2.4280307 29.335686 12.595182 -4.5594625 15.770857 1.3498354 22.217411 1.9102169 -6.9509916 12.243532 -6.1287804 -1.0267463 6.4300833 -11.675138 -1.671517 8.589118 -8.475015 -0.3613462 5.985939 8.6098795 -2.007966 -11.467106 1.6021218 5.9762006 -13.667838 5.6432166 -0.09336734 -10.658526 -23.910704 16.912453 0.02988977 5.5962577 -12.129942 -10.365275 -5.496967 3.6376147 7.753306 -3.5941374 11.747863 3.5405238 10.773712 -5.175452 -1.6218213 -0.5545105 -2.030268 3.6040335 -2.8069773 -7.3781037 11.520828 4.959039 -0.64664537 -6.1779633 13.480939 -3.8461165 -19.963812 -0.348356 14.920719 6.1412306 -0.7101861 1.0662355 1.2496644 3.8263648 -9.903657 9.539017 6.2916613 -3.190466 21.875563 -13.576693 -4.9503636 6.1011124 16.279095 11.223001 15.418218 3.021674 -17.04726 -6.9624615 8.807129 -28.460903 23.400576 11.19654 -18.69043 10.437959 1.2949827 6.0485764 -17.482428 22.443138 32.22907 8.560517 8.2698765 -5.77116 20.308239 20.489317 -12.082903 -0.43132064 4.789536 5.109255 31.416899 -9.303851 -10.664245 20.938095 -17.402056 3.1741664 13.681809 4.9450893 -14.396608 4.4819474 -0.16963351 7.906312 27.492992 12.133467 25.394392 -6.5119233 -25.660872 3.0236206 -10.458266 0.19590963 8.55968 -4.7367206 40.806396 10.06105 -16.647873 -1.4884666 11.721951 15.909681 11.8814945 -2.309404 -3.929655 1.7302972 15.195676 17.020628 -2.33962 -1.2102791 -14.14287 3.635229 -15.542024 -1.2927023 0.8366647 -7.9249754 2.6095967 -10.281393 5.224525 -0.9280986 9.173409 8.043506 3.0117004 11.2665825 0.2682229 9.591767 3.2014604 0.8669559 2.797753 3.0299666 1.3342433 -3.3072944 7.8499627 20.486685 7.591448 -0.95935374 -3.005547 0.41146523 1.2449594 12.913251 2.8264918 -3.2024822 -11.38128 -6.180929 -7.4349294 10.942516 -3.44265 0.0012016036 6.1331186 -10.989102 -3.7010598 -4.7058926 -0.92980623 14.0700865 -6.542213 -15.844512 -13.140728 3.6555014 7.193728 4.5892797 2.2912261 5.4616156 6.07625 2.5048769 -3.7155757 0.57780385 16.463428 -1.7695625 -18.682758 -9.092585 -6.5227647 -4.5101895 -3.4782166 -1.4288923 13.132154 2.7463405 2.8712788 -8.564964 -4.0867558 -5.9452963 5.737942 5.773759 -10.662214 9.730504 9.957238 12.4883375 1.1390376 -21.944935 -8.098317 6.7905807 -11.841347 -7.6696606 3.2097492 -2.0254278 0.42941308 -5.85369 9.453536 6.5242023 13.238648 -0.8931647 2.5427191 0.61453015 1.1061801 3.0987256 21.430159 18.33803 0.19264396 -8.408128 9.2732115 8.780831 -0.39849183 -5.2454715 2.7128143 1.4732652 14.884845 -13.483843 -9.306345 -6.9563107 16.903727 5.751504 5.1351624 -7.8904595 25.359861 -2.1216679 5.0608697 -21.33692 -1.620741 -7.747839 11.033604 6.333744	Beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp(1-) is a carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp. The major species at pH 7.3. It is a conjugate base of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp.
442805	-1.9634845 2.70885 -1.4335836 -2.4077234 0.07396124 -7.29215 -6.3316007 0.07586026 -1.4324346 1.8961983 8.006646 -7.798644 0.8864076 13.242779 6.8547816 1.1250039 5.655888 0.6132343 -10.957319 7.001545 -2.3666341 -4.302573 -0.3447229 -6.097275 -0.49557889 -0.3052225 -2.0154364 10.177474 -1.2343183 -1.0764335 3.1615496 -1.6988206 4.866494 6.0014424 1.1799536 2.4745579 0.048912995 2.7181642 -0.9160196 -4.3227167 -3.438032 3.5201416 1.1603076 -5.755508 3.6225896 -6.4260783 7.7636333 -5.2582707 1.9121846 6.771569 5.7205553 -3.2287931 3.762516 3.3740687 -1.1085511 3.5349996 -5.8807645 -2.2118132 -4.0230227 -1.2437958 -3.3230538 -2.4258983 -4.2942996 4.6559587 0.49643934 -4.638025 1.6188202 0.88595235 -0.39869612 3.0343823 1.8693036 0.42312372 0.31298053 1.4030013 -0.9186202 -3.7616239 -8.2331505 11.329798 7.6744485 5.7464113 0.5176691 -4.0143914 -0.5867969 0.36995456 1.3692586 -2.9813995 -1.2835654 -5.7866406 11.682807 -3.9959671 -1.6855732 -5.5830956 -0.7984387 -0.5138328 1.224489 2.180108 0.8287763 0.95498705 -3.4698496 -1.0496812 0.7737067 -8.801845 -7.9800844 -3.299692 5.7640786 3.8351653 -1.4702977 -7.1770163 1.6971831 1.6142505 -3.7852376 -2.797916 -2.1252024 -1.1997377 8.733965 -5.176894 1.2974298 -0.60216653 3.2241044 5.1073833 3.8154783 1.012161 -3.3890839 -0.86275494 9.118349 -9.269445 5.863692 5.8265877 -4.708463 2.162067 1.3467002 1.4564065 -8.787012 -0.23921707 10.066891 6.420092 -0.2363443 -1.460602 3.3050995 7.1949015 -3.7374315 -1.0031688 -2.087087 3.2299597 7.2090454 -6.781564 -1.9001303 0.05785194 -6.4207344 2.9941065 6.139681 -2.3471563 -12.237886 2.8405333 -2.0859814 3.257642 6.5408864 -0.32353377 0.7783719 -7.7188683 -5.4499197 -0.7596093 -1.8607212 -2.6934726 6.219753 -3.4825492 9.941611 5.2896943 -2.4641562 -5.088287 -0.074852005 1.8054053 5.5891123 -2.600084 1.5897571 -2.3083007 2.8247635 3.2227404 -4.4666886 3.5372586 3.515486 -0.27214098 -7.952612 -2.8089297 4.697527 -2.3237698 -4.2393494 1.2353822 -0.1810669 2.9351861 3.5019207 -2.1897104 1.4131651 -0.08063921 -6.017134 -0.22047246 3.9136095 -3.6757946 0.047163427 -0.74573666 4.0150943 -5.221872 3.3454125 3.4759326 0.96648115 -0.019306287 -2.6332686 -0.88192564 3.6193573 3.2908485 -1.4496672 4.480757 0.09552716 -2.4730604 4.567046 2.1198332 0.05705314 2.8991268 -1.2877637 -2.4353848 5.2119093 -7.9885745 -5.6941957 -1.5809534 -5.229504 -2.7560403 5.4162292 -2.3536484 -0.07887775 -4.361315 3.5534472 7.420317 2.8929636 -2.5576186 -2.1378639 2.072217 -3.3434415 2.2301886 -0.76233655 -3.0819185 0.31650612 -5.4722247 -3.9811127 0.27400458 0.18309748 -1.8344245 3.5637977 0.0018612929 -2.154062 0.4048537 0.34884927 6.261243 4.5847373 1.4977595 -3.7318745 -0.45586836 2.5344994 -6.119116 0.032259494 -4.894529 -2.4687006 -4.972353 -5.4548106 3.567209 -8.608526 -1.2953571 -2.1936255 1.2722719 0.6825398 5.3153577 1.8681619 -4.4725685 0.5833696 9.398991 9.772899 -4.8360453 3.9461024 5.3157535 1.2921891 -1.1925384 -10.490934 -6.763905 -6.6159353 7.0800004 5.6835856 -5.724068 2.9115207 -1.4250615 7.539054 0.57791173 0.81855637 1.1240718 8.45758 -2.2437336 2.181044 -5.297376 1.1556835 -4.0836263 1.9204711 6.205905	Lotisoflavan is a hydroxyisoflavan that is isoflavan substituted by hydroxy groups at positions 2' and 4' and methoxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a methoxyisoflavan and a member of hydroxyisoflavans. It derives from an isoflavan.
90488788	2.5748818 42.941772 5.14072 -85.83345 -4.4118886 -86.053535 -19.466797 29.839527 -44.893353 14.097264 45.186718 -72.8493 1.4190749 -24.524475 -12.432495 -39.649704 1.5831604 -10.326452 -61.84058 38.358654 -72.65716 -43.18228 -35.522022 -71.120964 -31.97506 21.60529 51.9867 51.47611 -38.35276 -61.373226 8.992482 -35.39656 -6.9617786 64.9599 34.90978 38.599205 -7.841031 39.082146 -1.5991522 78.51089 -25.576923 -9.625637 -11.020416 -5.3145647 -86.1296 -10.809113 8.623297 19.207088 -22.619665 63.724636 56.27464 26.328661 6.8082623 40.93889 44.021786 -7.730388 44.073727 16.89334 -11.139234 -24.527464 0.061899334 -41.224194 61.25658 40.83628 -48.640106 33.520756 46.98151 28.069544 0.659633 8.303124 2.6045895 54.514416 -70.30347 1.672177 -34.957855 -8.108366 -48.258213 -0.23622033 20.721056 63.710022 -78.21993 -42.902084 -35.091385 64.01719 52.633858 -43.270588 4.420176 37.8751 71.14342 -6.135473 -7.3040504 1.161522 -15.855063 45.428696 -9.039264 21.343332 1.312574 -5.832211 -41.512043 27.161491 21.179825 10.869051 -46.98323 -36.53039 9.6774 -28.266607 -38.74005 -3.1984265 -12.414632 71.549446 -62.613754 -43.59549 -56.33047 20.446344 27.259003 -31.564825 16.828653 52.936024 22.604437 62.015816 31.295996 -3.5229037 -40.6872 -2.5545638 46.304367 -77.73949 98.95996 96.226845 -6.29166 33.734795 98.75626 7.028823 -69.41529 72.210014 58.253235 -22.99346 -22.767551 -7.4409456 111.31642 4.050768 -17.275028 -36.116463 20.612432 60.856323 77.884926 -98.0235 -19.306368 51.905533 -64.40042 -2.270158 19.6183 -7.058666 -42.204823 29.899515 -12.495443 -13.287033 56.853046 36.827778 69.96388 -39.20314 -90.76238 -2.7156866 -43.433636 -63.50037 23.51249 -61.726418 104.9082 37.934338 -48.831615 1.2478607 -30.822502 50.9156 23.350592 14.380183 -8.444726 -36.815697 95.87121 96.60912 -106.12995 -112.57876 61.111107 -12.895319 -42.397556 42.36999 57.245697 26.757227 -23.890652 16.645039 31.078136 65.51987 73.562 59.081596 19.497967 -43.567097 -27.98013 5.8282485 36.511242 30.020805 20.812698 -9.153201 -28.261528 -42.066776 20.438337 55.160046 -10.467151 -20.739561 50.95138 36.260315 39.778183 46.35079 16.88657 1.1032792 9.814722 -16.406643 27.577036 39.606297 -67.065056 -9.569304 26.30052 5.851645 15.799264 18.206734 -46.06186 19.97511 -84.26463 8.212436 -18.911459 25.00743 -62.590435 48.434772 -0.20818596 15.193425 -73.41188 -30.037807 34.390617 29.977386 42.714336 2.5812142 -12.582748 9.131632 32.42382 9.328341 -8.424543 -13.685944 20.983366 -33.97043 -1.6129748 -8.79908 -49.592026 26.70546 79.42055 32.609764 0.9406758 36.406273 -32.23537 3.4272501 69.78504 -29.327991 18.859268 -15.47224 15.913654 -53.665623 -24.867443 3.63471 9.521255 11.664284 25.556904 38.35272 66.81669 -29.581871 -17.066809 -5.500837 21.123863 43.039875 73.681015 -22.20601 -12.02772 6.611244 -27.90756 -13.107335 -55.49157 6.5090733 -7.612278 29.988174 65.72003 -2.439999 2.2110152 9.73336 37.825123 -17.961853 92.71599 -12.641919 57.297333 -38.90336 -21.708612 -74.48466 9.382052 -2.4125607 42.118057 30.68642	Calpastatin peptide Ac 184-210 is a 27-membered polypeptide comprising the sequence Ac-Asp-Pro-Met-Ser-Ser-Thr-Tyr-Ile-Glu-Glu-Leu-Gly-Lys-Arg-Glu-Val-Thr-Ile-Pro-Pro-Lys-Tyr-Arg-Glu-Leu-Leu-Ala-NH2. An acetylated synthetic peptide from human calpastatin that strongly inhibits both calpains I and II but not papain (a cysteine protease) or trypsin (a serine protease). It has a role as an EC 3.4.22.52 (calpain-1) inhibitor and an EC 3.4.22.53 (calpain-2) inhibitor.
101058964	2.2200706 7.46405 1.0568944 -10.832952 1.2039552 -8.131096 -6.716948 9.776798 -7.2098036 6.849894 7.3611245 -14.944301 2.008399 1.9424932 -1.4979678 -6.782411 -0.80055857 8.552547 -17.288548 0.3927671 -9.009306 -8.397731 -2.30179 -19.926363 -5.0963993 13.0858755 1.3364096 15.205349 -8.9843 -9.781118 2.6754467 -8.502714 -1.8084806 9.689226 13.234915 10.009859 -7.3454375 20.749733 -6.5429516 9.552835 -3.2997484 -14.177641 0.22208686 -4.1789584 -14.276465 -1.5605364 -3.5285516 4.338006 -1.5140713 11.780761 12.057671 5.576517 10.691896 8.464081 6.800005 -10.366159 1.7752984 -1.8479348 1.1692225 -4.566203 -2.679445 -17.567495 0.6611267 20.216702 9.470102 1.3732501 0.21250165 0.49240226 3.8599384 -4.3905334 0.6207185 -3.3290257 -7.103551 8.926241 -3.1633918 0.31640467 -2.2819731 12.302333 4.749909 4.816174 -11.862211 -2.1368325 4.5148234 11.55024 3.8940637 -3.1518881 7.1748447 2.853477 21.23571 -10.042787 3.2339442 8.4643135 9.310507 -3.3970857 1.050664 -0.013751671 1.191728 1.5709863 6.143143 10.917026 8.172099 5.559676 -10.163963 -2.2067647 -10.099484 8.02701 1.6909401 3.4099345 5.4367404 11.996137 -8.11146 7.4885087 -13.547264 -3.86121 3.871762 -2.8807523 -3.4270408 5.511613 11.244008 17.222351 18.5038 7.0590744 -10.983522 -0.82755387 7.213923 -23.942999 12.60389 17.561272 -1.2348374 10.190807 19.279774 -9.325858 -7.223798 5.8114386 14.36172 -4.7409077 6.1945233 4.682325 21.216194 0.81809175 -11.432413 1.6305951 1.1504478 8.23652 16.85017 -23.21786 -7.7668285 15.6355505 -14.2971115 1.2934538 4.6995015 -2.3005483 -15.366625 6.3307614 -7.2220078 4.1635556 9.901371 15.463678 21.34722 -2.3137805 -14.5244875 5.661787 -8.003138 -12.400829 12.509562 3.468351 10.205744 13.828882 -6.7675524 10.339544 5.205765 14.962084 -0.97712904 0.59041536 -5.452954 -1.3499266 20.39695 8.699058 -18.492285 -18.956415 1.086014 2.207342 -9.658187 0.96876276 11.399854 5.466164 -4.1378884 1.8689559 10.948244 14.018391 3.8318467 19.563524 -5.6521087 -1.5109131 0.5368973 2.997232 1.4041659 9.492443 8.327006 2.965504 -8.81465 -2.0110636 5.374936 5.5231915 4.0695524 -11.408506 -0.20851089 -2.1113386 2.7317982 -0.11151743 -3.8897007 0.21692264 8.957188 -14.541642 -0.9376266 -1.4715775 -9.573324 -2.201224 12.53957 -8.403541 -5.660551 6.1579885 -7.4699893 7.6771884 -28.322742 2.261378 -8.575581 -0.5651638 -9.642356 11.541528 0.76597285 3.4357004 -4.7551537 -6.937463 2.755175 -1.7933384 16.97545 0.1522511 -7.262758 -1.315551 -4.4457355 -7.6739235 2.5594423 -4.2842684 7.018827 6.2883024 3.257558 -4.74641 -7.325458 10.530974 11.340248 0.5043244 -1.7042029 7.385385 2.1374667 -5.449476 11.443971 -12.411263 -11.236102 -5.674156 1.8367434 -8.574195 -2.9099941 -5.8518486 5.7829113 1.0576874 3.256733 -9.892958 12.608884 -3.6902966 -6.3534856 -7.079675 -1.5993717 3.5683188 3.1711347 16.963575 -5.2453694 -4.7019434 11.887529 -6.8870425 -11.791595 -1.0908581 -4.490422 -0.5346891 15.851198 5.1672087 -1.1731229 -0.93957627 13.257079 10.56476 9.695398 3.4575946 12.050597 -2.3712494 4.421281 -12.961341 9.725619 -1.9966764 4.2185655 9.749122	Cohibin C is a member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 15,16-dihydroxydotriacont-19-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has a role as a mouse metabolite and a rat metabolite.
79686	0.03277144 2.1543846 -0.38870272 -2.795102 -0.3667628 -3.0288787 -0.5966394 3.6225388 -2.8072588 2.6459093 2.2920277 -3.9546244 0.8523143 -0.78757334 -0.7322118 -2.6570606 1.1045238 2.7074614 -5.3303375 0.31673634 -2.1619492 -2.238941 -0.7476466 -6.0391955 -1.5752107 3.4676702 0.8760599 4.9196687 -2.791381 -3.3366306 -0.6383207 -2.4681268 0.53962976 3.949124 3.9052396 4.2197437 -1.7180545 6.7607565 -0.6815351 4.2663827 -1.2592969 -3.7946362 -0.048789073 -0.8643567 -5.6219664 1.2699893 -0.4244276 1.2402405 -1.2232876 3.0314512 3.3729692 1.6433984 3.4300396 3.0661626 2.0138843 -2.5885477 -0.47756374 -0.96957016 0.5031934 -1.554988 -0.37600824 -4.6678505 0.6310184 5.7753377 0.9683735 0.8042414 0.32041782 0.18901843 2.707644 -2.13022 1.2614528 0.5511993 -2.276834 2.5753553 -1.1423448 -0.46554306 -1.1219037 2.3653824 1.0210547 1.4683863 -3.534657 -2.2846146 0.33851972 3.4006982 0.85452026 -0.6658324 0.38589203 1.5736773 4.398645 -2.7698736 0.6076314 3.8674698 3.2512443 0.30920523 -0.06237133 -1.0013621 0.56783324 -0.9945941 1.7579092 2.0381997 2.2644234 1.6136323 -3.1124701 -1.3439449 -4.1508102 2.2800531 -0.1446044 0.4877145 2.2695181 3.5057309 -2.7258532 2.0579536 -4.8232164 -1.0817915 -0.32548493 -0.6026663 0.050937317 2.4863117 1.9588999 5.253186 4.880053 2.0673666 -2.6058362 -0.8876956 1.5461271 -6.963131 3.8084 4.940229 -0.5459404 2.3177857 5.425899 -2.9365854 -2.275975 1.4575186 3.1520321 -1.4101324 2.21691 0.9953013 7.9041433 0.6115624 -2.9128606 0.6170156 0.48021972 3.5588057 5.1913805 -7.4457917 -2.9720228 5.1825857 -4.542163 0.44559944 1.6710614 -0.802035 -4.7710786 0.93787444 -1.6561778 1.7141043 3.789656 4.399729 7.5323234 -0.72810173 -6.3291354 2.4056354 -2.1804974 -3.4493918 3.2986937 -0.532038 3.1320872 4.881665 -2.7952275 2.7791328 1.7560071 3.8174045 0.06699541 0.4526461 -1.2361652 -0.5352039 6.8752685 2.321633 -5.4539423 -5.689227 1.4285998 -0.46249998 -3.0782108 1.0639229 3.9189792 2.1916354 -2.1179361 0.12631534 2.2639391 3.6756742 2.575153 6.2054744 -0.36539057 -0.7627741 -1.029337 1.515692 1.835428 3.5284598 2.8709655 0.47805464 -4.663986 -0.4618108 2.0119052 2.2928278 0.29866275 -3.2273293 0.93760824 0.7815701 1.133297 0.6112849 -1.5015054 1.0996845 2.6979847 -5.363983 1.8301742 -2.4902837 -3.3609796 -1.639855 4.690986 -1.9165177 -2.0037448 4.0478272 -3.4422975 3.3287494 -8.003146 1.5734477 -2.325931 1.1698843 -3.7441316 3.318492 -0.21129528 0.4909078 -3.0073066 -1.883619 0.24710284 0.44459084 5.1564574 -0.7500645 -2.437919 -0.3383698 -1.169556 -1.2394522 0.77066296 -0.95769304 1.1226732 0.56497216 0.6315517 -0.56271535 -2.6301718 3.724855 3.9750865 -0.57504076 -0.95576894 1.8105016 0.6501577 -1.9353 4.1980004 -3.8884299 -2.872394 -2.032052 0.72355175 -3.9021266 -0.7077222 -2.2958455 1.0495063 0.4345126 1.7754046 -3.2122915 3.8065405 -1.6911834 -3.368808 -1.2083566 1.39199 1.9364597 0.18762672 5.22111 -1.8753182 -1.7221876 2.2724085 -2.568401 -4.3216686 0.21637891 -1.0300117 -1.6547115 4.100686 0.9352122 0.5330735 -0.42398348 4.1732116 3.2969124 4.304752 -0.04071354 2.8581932 -0.13881679 0.71487015 -2.6127818 2.629379 -0.32714608 3.326342 2.5664797	10-oxocapric acid is a capric acid derivative carrying an oxo group at position 10. It is an oxo monocarboxylic acid, an aldehydic acid, a medium-chain fatty acid and an omega-oxo fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 10-oxocaprate.
443142	0.7261114 4.800958 -2.851926 -0.22501197 -3.1663833 -5.525658 -3.6142764 1.9373595 -0.20898211 5.935167 -0.9444284 -2.413276 0.95124966 2.558837 2.0822258 -0.98442864 3.1600466 -1.536273 -6.3032837 4.9031515 -3.152433 -6.9951563 -3.7646685 -3.8117673 -2.6803074 0.18878777 0.2443553 4.333062 -0.59988284 -4.050095 -1.2267735 -1.5300819 0.92746645 4.1356745 4.188361 1.7707117 -1.0478287 4.072917 0.92316073 2.570652 -2.9092433 3.897773 4.015431 -1.1477873 -1.0030034 -1.9319316 0.699793 -1.1496779 -2.6462348 3.4969676 5.957629 -1.9666213 3.2847 1.7522627 3.7724328 1.3533068 -1.8764739 -0.28455436 -0.70003915 -0.7916666 2.1408432 -3.5639424 -1.3573816 4.3323383 -3.5966609 3.6269288 1.3697948 2.3046224 0.8779739 0.5025393 2.419027 5.185746 -5.1831293 -1.3021581 -1.2559736 -2.9105432 -5.1229076 2.7037714 1.8336635 4.572827 -3.2067966 -2.5113332 0.5250497 2.691528 2.2494054 -3.9201767 -0.0029936954 0.25775087 4.1824465 -0.68938273 -0.48810726 0.40033913 0.7680208 3.481983 -1.4027432 -0.20012775 1.7509773 -2.9937348 -3.7414315 -2.2638216 2.601999 -2.828331 -5.5029798 -1.8568347 2.1430962 -1.5222783 -0.89932024 -2.769842 -1.2707746 1.9342262 -0.024714775 -1.227872 -2.3463867 0.7260735 2.6179073 -1.6840957 2.421753 1.5631956 3.1214647 2.6376884 1.3674788 -1.8355973 -3.174095 -2.2596076 1.8563144 -4.131326 6.334127 3.06036 -2.8408942 1.4829981 4.596646 2.450368 -6.115633 3.5954568 6.8592906 2.6082706 0.108603135 0.13774341 5.9016123 2.9487646 -0.8417388 -0.7748324 -1.7827027 2.36137 6.6160617 -5.3987136 -2.03901 2.7010236 -3.5340474 2.456388 1.947461 -2.3368528 -5.063603 1.2541492 1.5405172 1.4658465 6.4482737 3.4957197 3.0148072 -1.723695 -5.0442233 0.43427032 -1.1571467 -1.3631134 0.28251028 -3.8000035 7.611591 2.95163 -5.593655 -0.29918364 0.36787254 1.7850298 3.5176256 0.6034878 1.4191276 -0.823406 4.056833 3.3674216 0.02466987 -0.33988678 2.9798472 -0.16977854 -4.409097 -2.2909732 3.047471 -1.6324049 -6.557643 -0.27673256 1.8947811 0.8716401 4.5755544 1.9824152 1.4110614 0.42229298 -2.015604 0.20747659 5.0178447 0.6408081 1.3548523 1.0981815 -3.736346 -4.4227405 1.7732162 4.232479 -0.5330069 -0.4021823 3.7144623 -1.7859619 3.5497446 4.2182636 0.17232668 3.1146224 -0.10215351 -1.9889599 2.942488 0.4728063 -3.7945468 -0.85150015 5.0598426 -2.460826 0.38089958 0.27835506 -3.5108454 3.8387551 -5.854086 -1.3488292 -3.0061889 1.9906083 -0.5209935 0.88483715 2.2801397 5.0896277 1.0208448 -2.6401787 0.29926646 1.4257573 2.8269563 -1.0499618 -2.8112803 -3.0797067 -1.0920455 -0.792418 -1.9035707 0.5015043 -1.2057549 -4.330008 -0.5539825 -0.7653965 -3.707712 -3.1090412 2.670558 2.463027 -1.2575302 1.9742349 1.8626387 2.0063179 3.0564127 -4.756446 1.9484131 -0.084313706 -3.143882 -2.1688893 -2.525825 -3.42179 -3.538353 -1.5130025 2.6235096 -0.017786503 0.61422366 -0.36243358 -1.6785655 1.9340843 0.669595 2.5565927 3.2535803 -2.6451519 0.07250481 0.23733865 0.1664469 -0.5955175 -3.5409179 -1.5506527 0.46012703 1.5541325 1.2824059 -4.508699 -0.9550927 0.16977619 0.35577345 1.062216 2.2697513 -2.9209502 5.060886 -0.41580194 -0.45047575 -5.349412 3.0263147 -1.326303 1.2128693 4.2437186	4-amino-4-deoxychorismic acid is a dicarboxylic acid comprising chorismic acid having its 4-hydroxy group replaced by an amino group. It derives from a chorismic acid. It is a conjugate acid of a 4-amino-4-deoxychorismate(1-).
86290211	11.361416 27.251366 8.892494 -19.296415 1.8584335 -21.407934 -12.549734 14.055318 -15.671857 16.318533 29.554726 -19.657234 8.905762 -2.4608264 -0.006572172 -11.00055 8.005537 19.715475 -36.6303 5.9478188 -12.666895 -8.984151 -0.7489899 -32.906834 -15.806686 16.767775 2.0520728 32.739468 -18.447302 -20.098753 1.7724147 -14.893095 -9.690549 17.216013 34.24169 19.753975 -7.031603 37.645607 -4.2122073 14.619969 -3.877679 -23.044329 -7.628464 -14.098512 -31.870611 4.6638265 -1.695384 9.817045 -5.694851 16.861155 28.179007 13.550917 21.018463 17.470436 16.461779 -22.427692 0.2664182 -0.84918827 -4.561081 -15.146324 -1.8473833 -32.4906 5.3355455 41.826942 11.463817 3.4034827 5.393679 -5.9897957 19.70986 -12.050388 4.8635945 0.25228497 -20.0125 15.41323 -6.5418544 7.6761937 -12.951342 25.29505 10.349898 9.574704 -17.651176 -2.3694696 3.4650023 23.897606 4.804813 -1.6122892 10.851599 10.447884 39.50408 -24.37513 6.009322 12.076769 22.986082 -6.3612947 -5.101495 -1.6656331 9.924776 -2.267872 17.085958 16.143026 19.54955 12.5181265 -18.715858 -5.2022595 -27.257042 12.112372 3.4767573 0.3466733 12.441204 28.86939 -15.774046 6.0948725 -31.33055 -8.113392 4.387515 4.6253223 -18.339367 14.353441 21.491909 25.54957 40.255543 7.0403805 -12.985104 -0.32751894 21.782326 -53.907604 31.345621 41.696457 -4.6200576 30.920475 33.556362 -18.633 -17.315048 16.297249 31.081032 -10.582381 12.822745 7.3156323 42.97788 10.585367 -16.262438 -0.345668 1.6232158 14.927017 36.642555 -49.95833 -11.034961 38.435234 -30.238539 2.8877988 8.196396 0.29909647 -31.052908 7.1626353 -12.047252 11.763029 15.8947115 36.27399 50.057526 -9.797428 -36.387928 10.303883 -17.728893 -19.90893 26.450794 -0.28377333 22.237991 28.448254 -19.143238 21.44114 13.896941 27.729282 -0.7283612 4.3761725 -7.7281623 -0.51535904 45.98037 14.977979 -26.804138 -28.616037 0.9694987 5.6286683 -15.613431 3.3039856 23.388588 12.3214655 -4.5303936 -0.45348495 15.995903 21.436255 6.7792873 41.971416 -0.7023902 -5.126649 2.8297207 9.972921 13.811136 16.167858 10.91035 6.387094 -17.541273 -0.3492809 13.38072 10.544433 11.902225 -15.246062 1.7829916 -5.4599743 5.423928 4.4886084 -12.432252 0.7186868 15.1307745 -26.772358 1.1452633 -3.5977497 -9.586052 -8.62139 33.124947 -11.378687 -13.7608 22.091434 -17.808144 17.154812 -54.95183 7.604738 -21.8874 1.542608 -16.06169 17.89983 11.124916 11.018684 -12.094124 -18.11251 6.4869547 0.61621076 39.13648 -5.2686863 -21.938879 -9.227582 -3.129983 -4.376407 9.620535 -11.2586775 11.23108 10.443901 -1.6202571 -5.145582 -9.5510435 30.993359 22.554697 0.5957558 -1.910666 2.5966654 9.685656 -10.51365 22.769382 -23.868082 -21.91339 -11.059477 9.934904 -17.401438 -3.7526946 -13.836565 19.093458 -0.17422377 9.635251 -14.339557 24.69187 -13.590083 -13.832156 -6.2271004 4.0671444 1.1094037 8.121604 44.34486 -9.80969 -15.45619 23.623394 -10.337601 -12.803985 3.9126942 -14.220504 -1.8781096 27.660332 13.98229 6.281776 -14.023726 21.290758 16.298618 22.29271 3.162081 21.324467 -6.900258 15.433657 -16.270725 7.234165 2.714654 8.99635 14.657044	1,2,2'-trilinoleoyl-,1'-monolysocardiolipin is a 1-monolysocardiolipin in which the remaining phosphatidyl acyl groups at positions 1, 2 and 2' are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1,2,2'-trilinoleoyl-1'-monolysocardiolipin(2-).
44224039	4.608387 15.348007 -10.890135 -43.020634 -18.802368 -13.654666 -15.554373 24.786755 -18.671368 38.41649 32.313652 -25.148468 32.706837 14.987026 17.689114 -35.312443 22.792755 6.5520735 -59.55101 -29.17706 2.3659968 -25.300634 -21.540033 -45.657066 -20.329062 -3.2229075 14.206202 79.149635 -26.153044 -31.930708 -8.98672 -0.62112325 13.885758 11.295382 47.380882 23.086636 -1.9831474 25.772457 0.9503731 0.95289207 26.844696 -18.845161 -1.2443643 -35.97681 -43.37217 18.7485 -0.073158525 9.606392 -7.4287663 22.255793 35.87961 -17.285212 42.275764 43.680832 27.873232 -16.987505 -16.108198 -14.30387 -6.278932 -34.044144 25.28205 -33.12291 5.717394 55.63244 -19.493658 18.929533 12.828487 -17.997166 42.097427 -1.0702826 24.681032 20.954208 -56.398964 13.022541 -15.712369 5.179004 -31.338758 13.393785 20.68776 -23.53434 -30.074856 1.1582309 -13.934042 21.500328 7.7389655 1.127635 8.793944 -10.723572 34.718506 -13.460175 -6.2226624 19.02073 48.34949 5.6250386 -1.4953059 -2.7743247 29.56062 0.22837529 20.775799 -6.4056597 17.076267 -0.6100358 -36.93456 -21.849957 -25.33177 22.993649 -3.3209054 -8.570533 30.472023 24.818441 -19.351217 13.602098 -55.08694 -7.4252486 -15.70718 -19.282297 -23.726799 16.22506 28.632341 59.432865 46.67174 7.9993334 39.318813 21.550392 8.601222 -75.50136 43.658314 45.751057 -8.996121 44.429195 31.117718 -11.823066 -44.45275 29.182257 46.29813 -13.404877 -2.8507543 16.752972 89.81027 43.871567 -34.828735 2.4502275 -5.8097305 35.277176 29.585325 -114.23594 -14.314941 18.92508 -70.45832 10.899778 -26.256115 -2.4981835 -75.70811 32.468513 18.463667 -8.767297 31.11735 61.502834 80.77131 -31.312204 -71.88698 20.216614 -15.242228 -45.00692 16.23766 -5.2159348 8.97239 50.52813 -35.015114 13.0915165 21.230345 50.168903 -6.261247 19.273777 -30.238617 -17.042376 59.709915 42.106308 -28.4029 -30.130743 0.7947633 1.7236112 -36.791912 -4.2638493 45.306442 16.940765 -22.360817 2.7404733 2.460558 12.522516 2.579792 65.80047 21.980574 -20.932322 5.7407923 9.892123 35.651436 4.457146 10.241716 22.887543 -8.206786 2.5612712 26.731249 25.770304 -5.3645673 -13.193757 13.020116 -18.558744 15.882258 4.6117764 -31.724312 19.897385 3.089457 -47.20299 22.083706 -14.305261 13.210553 -5.2249074 44.26937 -11.140089 -3.3680353 47.365314 -36.071987 23.769323 -64.836136 30.18433 -20.243614 14.161197 -3.0970318 14.41529 6.7424545 11.892519 -23.816435 -30.26774 16.690104 7.583655 22.478834 -29.070023 -22.32374 -40.73483 -9.015849 19.97614 1.0673335 -19.301903 -9.955352 18.492033 -1.9748938 -1.7988018 -17.459305 44.76664 17.233015 -5.594695 3.0521245 7.2287626 9.729272 -14.931602 28.310139 -32.47696 -17.575363 -14.43308 -8.880212 -53.898293 -22.738821 1.1971419 5.6704855 34.375957 22.034954 14.986914 23.151134 -15.174146 -25.756596 -11.880423 23.359419 13.468421 1.8336992 40.468502 -4.6745872 2.140831 22.0387 -1.2487216 -50.55054 48.043423 -33.110966 -11.167878 33.03904 -7.592869 -6.3854437 -10.843291 52.956577 38.95731 41.750854 17.268188 26.06292 13.6223345 -1.7454636 -29.119692 11.776565 24.416546 15.093311 11.349075	Docosaprenyl diphosphate is a polyprenol diphosphate compound having twenty-two prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
11503234	0.99079764 6.3220797 -2.3622346 -3.5627432 -0.63199776 -5.3834615 -9.746707 2.0538158 -3.7951086 3.7919714 6.5911446 -7.444627 -0.69119215 11.910213 3.029515 -0.7136321 7.493537 2.085414 -8.510646 6.521406 -5.131061 -0.5892014 -4.6572747 -7.8444066 -0.6509517 0.20370835 -0.99532276 12.544133 -3.410828 -2.3852618 1.1535032 -0.37948555 2.2361383 4.7803793 1.8522317 1.9571735 1.5759572 3.3380659 -2.1952527 -2.5541208 -4.7049065 1.0013957 4.7595425 -3.8955545 -0.061877698 -5.335471 8.041735 -6.5742197 0.115042016 4.1812353 6.1598744 -1.654976 3.024972 2.060721 -3.60955 2.3087182 -4.0997715 -2.889724 -5.0330324 -0.87513375 -1.4138286 -2.3658938 -3.8153858 5.998458 0.3771267 -0.9748769 -0.7656613 0.29853556 0.102676526 3.7144666 -0.40706372 1.8490849 -0.8286742 -0.07389438 0.35998696 -4.2458253 -3.998174 12.264908 8.336857 9.020285 -1.1541119 -4.7583795 0.701248 3.0584795 1.2380828 -4.565507 1.8920207 -4.3243637 13.77165 -6.51141 -0.32840598 -5.1821885 -2.323641 -0.32444835 -1.1874769 3.6868703 -3.6565106 0.08114247 -5.248036 0.9210253 -1.210273 -7.81317 -8.968997 -2.172004 6.0121846 3.7318556 -1.502591 -7.006159 -0.7598097 4.3341846 -2.9826634 -3.8226335 -2.6025658 -1.1215218 10.311706 -5.874265 2.188112 0.5166319 3.3874116 6.6639423 2.279091 0.6731848 -5.990893 -0.040452003 9.67754 -10.282301 7.673921 6.6552677 -1.2249447 3.6193144 5.8748007 -0.24653327 -11.349039 3.579133 10.427954 4.775929 1.3326535 -1.0133784 2.8066127 6.965882 -5.3442636 -1.2001108 0.0019854605 4.935727 7.899588 -5.8673096 -4.0637746 4.2477474 -6.63878 3.4519796 7.7961345 -4.2320876 -11.2048645 1.7059038 -2.5872056 1.0038307 5.721578 0.81518835 2.596447 -7.217472 -5.8582277 -0.7111537 -7.767075 -3.9659522 3.2656922 -5.9202337 12.758993 4.850399 -2.4950273 -4.223985 -2.3312705 -0.73415935 6.7029405 -2.879782 2.1119595 -3.0705376 2.184951 3.6172016 -7.864626 2.161105 7.1073604 0.9483405 -6.905918 -1.6413753 5.968279 -1.6544924 -3.589636 3.4814572 -1.3119476 3.2087796 5.9148455 -1.6090426 2.3776371 -2.1045632 -6.7327733 0.009710044 2.6470222 -1.3826562 0.7370119 1.1619061 4.318226 -8.078416 3.0004334 3.8150003 2.6108077 2.7923021 0.30457842 -2.1388574 2.7473998 4.764727 -0.06623592 4.7787743 1.2062417 -0.77619344 5.9325747 0.8868995 -1.0171914 -0.43211845 -2.6744785 -1.5224657 6.440555 -9.7121525 -5.8323345 -3.0157235 -7.2663593 -3.3771946 5.0002294 -3.9748356 -1.084489 -2.9117057 1.3388605 5.302342 4.194195 -1.9243624 -1.5953116 2.2707274 -1.6840287 2.1284647 0.8488434 -2.3556077 -1.2532027 -8.687877 -6.3521686 0.10194071 -1.9474982 -3.2560608 3.5355911 1.4352642 -4.289853 0.7302152 4.47068 7.2090974 5.996672 -0.042225845 -4.839674 0.8313148 4.754892 -7.612231 0.41117358 -6.856847 -2.444894 -3.5728288 -6.8779273 3.2915115 -8.613083 -2.8130322 -2.8623812 -0.30419272 2.617395 5.8343263 0.59699166 -3.5066378 -0.84119743 9.510703 12.344137 -5.6549196 0.87426865 2.497835 -2.4463499 -3.4937596 -12.182454 -8.822497 -7.816667 5.800888 5.5697002 -6.2709823 2.3001404 -1.3003802 8.268013 0.4785859 0.4954969 -0.6688901 11.096443 -3.1679778 2.399159 -7.727906 2.3686726 -2.7494915 0.6604035 7.7709846	5-O-desmethyldonepezil is a member of the class of piperidines that is donepezil in which the 5-methoxy group has been demethylated to the corresponding hydroxy derivative. It is metabolite of donepezil, a drug used in the treatment of dementia. It has a role as a drug metabolite. It is a member of piperidines, a cyclic ketone, an aromatic ether and a member of guaiacols.
9911508	-3.2165053 5.564475 0.31673867 -2.7421722 1.4705865 -17.226185 -4.293465 3.27784 4.8814344 2.10871 6.587434 -11.023323 -4.507802 14.99272 9.271324 -1.5010167 7.5835996 -3.6845703 -21.757767 9.683792 -6.3174973 -12.209548 -4.360534 -8.376677 -1.134765 0.082429245 -0.46281132 9.022975 -2.0282133 -4.0839415 0.06155765 -1.0269771 6.0962305 6.305037 8.045388 3.8259304 -1.3164123 5.6607404 2.5404081 -2.1435318 -5.886979 2.7459044 -1.5223887 -6.2006283 1.4005105 -1.2361256 7.8262067 -0.73662657 1.8623548 15.936198 8.494687 -0.57374525 5.882764 4.3461814 3.7108111 2.309247 -7.75032 -1.2768792 -4.315481 -1.7616036 -1.9803146 -5.177343 -1.5592204 2.2646823 -3.0194108 -0.5439784 1.81006 3.5667999 -3.134047 1.3377203 3.885275 0.7979395 -3.568132 3.2651052 -2.3250914 -7.519523 -12.697346 15.775755 7.2259445 7.659994 -1.5575536 -7.990108 -1.6943028 0.4785462 2.660236 -1.1994244 3.985718 -1.3217721 12.377036 -6.119768 -1.3337023 -8.401599 -1.2835752 0.42143387 1.8450456 -1.9521645 4.7870936 1.9111094 -5.9592047 -0.5433787 2.7629814 -7.560772 -12.85198 -2.2393837 10.05425 3.9320443 -0.20681356 -2.7526145 3.813469 -0.57968974 -7.8628583 0.96342504 -0.29710612 -1.7228657 13.925229 -9.001058 -0.50381815 -0.23446836 7.4074855 11.178535 8.188041 1.8268577 -10.830412 -4.7405505 10.309232 -13.944496 10.022081 9.084529 -10.2309065 4.727991 2.673424 3.3892589 -11.855834 6.0727935 19.372202 7.772267 0.6572802 -6.092573 9.060564 12.99765 -6.4629154 -2.0956616 0.061335884 7.7347116 20.254261 -8.654366 -4.316481 6.850019 -11.192212 1.2111298 13.540212 -2.3707836 -17.853964 3.890218 -5.2633414 5.493428 13.018727 4.683226 7.4205832 -10.480953 -8.966331 0.82995397 -4.9448514 -4.5101385 12.301275 -3.5921621 22.935102 6.9792943 -5.0398045 -4.6420727 3.3559978 6.722355 10.349106 -4.1934333 0.5501993 -0.39683563 9.293539 4.3201995 -5.359955 3.3673081 0.013447002 -1.2883178 -13.236717 -3.332098 4.242131 -3.5336943 -3.9809337 -0.42872643 0.0039643496 0.6288804 9.268313 0.62665147 1.1722293 3.656766 -7.4789314 2.185451 4.5432043 -1.0954738 -2.032949 -2.125891 2.061244 -9.810885 4.4554114 7.7881513 1.368893 -1.2012355 -3.0191424 -2.0734007 4.698649 5.2620196 -1.2786819 5.394445 -3.1895592 -1.1843319 2.085296 4.944095 -2.1757295 4.6960297 0.16477656 -7.558895 0.07107552 -9.686829 -5.8748713 0.887787 -7.1844645 -5.642665 4.4391074 -2.2442474 4.37299 -4.001 3.9992747 10.066676 4.4507256 -0.984978 -6.2736406 -1.0472622 2.476716 1.2024999 -5.642738 -5.184938 -1.0687295 -7.467929 -5.757356 -0.39621168 5.995989 -0.89317495 4.2055936 -3.5200763 -4.133007 1.1965477 2.2539818 7.7681255 0.2782023 2.6081288 -0.7264448 2.9057682 3.34901 -12.212703 -1.5111444 -5.6814284 -4.017317 -7.4973617 -3.967179 5.296091 -7.524723 -2.4396882 2.4178696 1.8862741 4.287031 5.02986 4.9943013 -2.0632946 -0.82925534 11.673502 16.343418 5.232359 4.44127 2.1008887 4.8648405 0.99468285 -7.8300433 -9.0870285 -4.479196 6.3303375 9.020576 -8.724954 1.0983627 -1.8545785 12.824385 4.148906 1.9314997 -1.3114411 14.49689 -2.3525646 4.194488 -10.1772 2.3011358 -4.1270957 5.508195 5.2520933	Kaempferol 3-O-beta-L-glucopyranoside is a kaempferol O-glucoside that is kaempferol attached to a beta-L-glucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-L-glucose.
11248	0.8143689 0.6148136 0.70511633 -1.3383423 -1.6287503 -1.9895047 0.33630344 1.0764427 -0.027191106 0.8957566 1.3979101 -0.45303184 -0.07485474 -0.57684374 -0.43103772 -1.8379438 -0.7137461 -0.3672097 -0.54544896 0.599353 -1.9377378 -1.9197028 -1.4032085 -1.2013606 -0.67909724 0.1245934 0.8668601 0.8828645 -0.75443614 -1.445874 -1.4944625 -1.8778188 0.41078746 0.7492243 0.77874464 0.51689565 -0.19883278 0.8053573 0.023780152 2.417646 -1.1398388 -0.22611119 0.7968946 0.23866606 -0.3153428 1.0771112 0.5921334 -0.25730872 -1.1843554 -0.19574754 2.2779064 -0.31114817 1.3641577 1.9487782 1.3292395 0.21993361 0.68863136 -0.666249 -0.6704947 0.26409554 0.8510939 -0.18671054 -0.65717286 -0.37293547 -0.575632 0.75078565 1.3154863 -0.051400244 0.7459406 -0.7233357 1.3841351 0.50020343 -1.7063515 -1.4396747 -1.6766208 -1.0461442 -1.1363717 -0.7209293 -0.16065794 0.08123259 -0.55057317 -2.0438862 -1.0517266 -0.5369348 0.35682628 -0.34226298 -1.063265 1.8069488 -0.696597 0.9790562 -0.21254474 0.67520684 -0.8245755 0.5518687 -1.050545 0.822935 1.2360035 -0.46930897 -1.0007876 -0.24428879 0.83263 -1.0477113 -1.0462726 -1.0151656 -1.2094313 -0.46816945 -0.5524131 -1.0982127 0.4191348 0.25356078 -0.6581941 -0.1880889 -0.18489334 0.4097528 1.3214289 0.3475964 0.65610963 -1.0757741 0.76942515 0.45067596 1.9075942 -1.405453 -0.79814047 -0.6895113 0.06158842 -0.69231826 1.2268813 1.2449968 0.34726095 0.011565432 0.6922148 -0.1780732 -1.3335686 0.41046506 0.74360305 1.1099526 1.0282161 -0.6325262 2.1772842 0.14961293 0.08673357 -0.10800804 -0.5767475 1.1140548 1.6421402 -1.3605398 0.18679139 0.9958478 0.78232265 0.17676196 -0.21004465 0.1993188 -1.11098 -1.2153076 0.88063145 -0.027581966 1.474581 0.024321992 0.41981697 0.5966951 -1.7748743 0.7272845 -0.2900466 -0.7838522 0.2646371 -2.711657 1.0988936 0.74825996 -1.2015263 0.60451335 0.4222231 0.53260046 0.34918875 0.23543745 0.2897019 -0.5646209 0.66143525 1.4129207 1.6217064 -1.1563509 1.3018733 0.2813422 -1.0188644 0.25378895 -0.60245234 -0.77269894 -1.1586086 1.0484525 0.6837904 0.91317534 1.5779492 1.9861493 0.25937435 0.5164157 -2.226004 0.30897453 0.9327045 0.2657182 -0.24823228 -0.93162984 -2.0666919 -0.38501447 0.7915908 2.1891491 -0.5952461 -0.20088595 1.2797623 0.4268887 1.0086848 1.3412732 -0.84754795 -0.21887776 -0.5294874 -0.08293905 1.5537368 -0.9028675 -1.3845919 -1.1623659 0.5609502 0.8797347 0.47035158 -0.13069868 -1.5490988 1.1106546 -1.6219724 -0.8801745 0.8615699 0.027151 -0.8580667 -0.35584182 -0.14419752 1.1028141 -0.6294673 0.14012067 0.86621654 -0.3700379 1.2005101 -0.91633207 0.07253205 0.09437432 1.7481407 -0.3399407 -1.0438113 -0.6830902 1.0073993 -0.80489606 0.59126073 1.5257581 -0.3507747 -0.35512048 1.3421098 0.4400368 -0.526912 0.6820957 -0.6022597 0.28171843 0.90451247 -1.0701827 0.67115057 -0.89915 1.1602249 -0.8815415 0.4376924 -0.23696765 -0.61029285 0.35231787 -0.31082493 0.28777376 1.3311929 -0.4954438 0.090008885 0.7749598 2.2651324 2.6433582 1.1740172 -0.18901025 1.8509563 -0.28364515 -1.0654205 -0.09371272 -0.8042833 -0.37600562 -0.8141655 -0.7636662 1.245482 -0.9186218 0.3926396 -0.39310345 0.27951932 0.22274551 3.5543444 0.28997838 1.2351236 -1.035905 -0.27287433 -1.3271948 -0.86066043 0.08564204 2.2042642 0.2486868	Ferrous carbonate is a carbonate salt in which the counter-ion is iron in the +2 oxidation state. It is a carbonate salt, a one-carbon compound, an iron molecular entity and a carbonate mineral.
139036269	-0.6667606 3.2032342 -1.2383348 -4.592628 0.9588683 -6.8197203 -0.12934132 3.8926537 -2.6175237 0.74488604 1.2889192 -6.2779093 -0.83257496 -2.5736063 -2.822381 -2.2255645 -0.8592265 -0.5554696 -7.025454 3.334292 -4.780563 -5.000076 -2.204045 -5.6504474 -1.5222429 2.0873754 1.7133771 2.1006556 -2.951877 -5.31674 0.11073899 -2.264248 1.4551883 5.009901 2.2213244 3.7601464 -2.3760183 4.7900567 0.6388074 6.7674704 -2.43259 0.09745219 -1.6240014 -0.074372694 -7.654712 0.7083462 -1.1729202 2.8608837 -2.1482277 4.6788116 2.713489 2.1840332 0.3360691 3.2899342 2.9513943 -0.6628341 2.922811 0.56951153 0.31843424 -3.253811 -0.81353426 -3.546703 6.228743 4.620644 -4.390073 3.4119632 3.4308815 2.4461546 -0.09618461 1.5527956 1.7254918 3.8228393 -5.1822863 0.7446748 -3.1104379 -0.76547146 -2.848353 0.7947671 0.9958174 4.7899995 -6.462501 -3.7605867 -1.7351887 4.9299216 3.8648355 -3.4865751 -0.30690193 4.056132 4.5705905 0.11447394 -1.1133044 1.1828384 -1.1795316 3.5921383 -1.2723744 0.83269274 0.37947607 -1.8956361 -2.0138557 2.0200367 2.525991 2.2078533 -2.913063 -3.423346 -1.0962929 -2.013095 -1.6859593 0.8086415 -0.5273995 3.613649 -3.9402075 -1.9675341 -4.757791 0.48967698 0.904091 -2.2920935 2.1570933 3.6581821 2.1232324 4.513243 2.016064 0.43527818 -5.386191 -1.186407 1.2424387 -4.1194305 6.626285 7.1977105 -1.6250514 1.1444825 7.077172 0.30337682 -3.3813088 4.6075344 5.059361 -1.3912529 -1.7575186 0.20925751 10.470128 -0.40371925 -1.310823 -0.9669819 1.307657 4.619963 7.497967 -7.8177247 -3.411738 5.651278 -4.921026 1.2175533 2.7617576 -0.4452144 -3.5508301 1.8827536 -1.2043743 2.3104267 7.38088 4.0508466 5.591668 -1.5231701 -6.8073225 0.25050896 -2.782253 -4.3016944 1.3135629 -5.268639 8.995189 3.049567 -2.67245 0.80044925 -0.5250852 3.6013992 2.6414225 0.31073874 -0.29761738 -1.6595683 10.1033 5.7776017 -7.3297973 -8.775464 3.9982867 -2.6578784 -4.8195896 1.0093858 5.6341443 3.77532 -2.07837 -0.47598702 3.8870008 3.8183713 6.700128 5.7234716 1.8931458 -3.3508372 -2.6954741 2.11132 2.0193124 3.046025 2.005344 -2.1750553 -5.7085037 -2.5553086 1.7360699 3.3129957 -0.11415374 -1.9709321 3.1701868 1.8097891 3.3485975 2.993629 0.9480914 1.2137712 0.74230963 -1.7659609 2.6797574 1.2657456 -5.424226 -1.4471751 3.968316 -0.0055930763 -0.9865983 3.4238174 -3.4025967 4.13913 -8.4541025 0.009344369 -3.9123888 2.283442 -4.95091 3.6886086 0.18063906 2.6719666 -5.645322 -2.0960004 1.2806156 2.3813934 4.705502 -0.035804957 -1.4904321 -0.25101745 1.6681672 0.4781706 -0.28603184 0.420151 2.359471 -3.5465484 -0.556898 -1.0456198 -3.3011045 1.2126179 6.087137 2.0098753 -1.9695001 2.9463828 -2.0858521 0.03453988 5.771416 -4.924742 1.2627691 -0.39499047 1.0518663 -5.267821 -0.33426586 -0.9223417 2.3817735 0.43702847 4.1502805 1.1671112 4.4625373 -2.8678784 -2.8913126 1.2758973 3.3303525 3.1249273 4.805998 0.57027525 -2.052782 -1.4783077 -1.9107795 -1.4052019 -4.3073688 -1.1789755 0.9707643 0.31512058 5.3074517 -1.7393891 1.4140023 1.1370279 2.7254505 -1.3784609 7.9886675 -2.3815467 4.2989774 -2.8423798 -1.1175449 -6.194105 1.234822 0.18580559 3.9391463 3.3336704	L-Orn-D-Asp is a dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4beta. It derives from a L-ornithine and a D-aspartic acid.
86289963	4.403806 14.484701 0.07697946 -4.5782146 -6.952285 -30.861067 -4.923004 -0.7373091 20.904354 16.04479 10.842229 -14.674997 -16.573519 30.3732 13.520914 -4.8947244 25.664398 -12.853053 -47.307816 22.058512 -14.321516 -36.335754 -24.801165 -6.205966 -24.929506 3.2740216 -0.6825484 31.227064 0.6780237 -12.969895 7.3098536 -1.4525232 1.8771086 22.106491 37.5601 -0.5150822 -9.202397 22.122385 -8.201542 -4.0206246 -22.69768 10.276502 15.82629 -3.2079213 -7.310523 -7.3100696 3.011227 3.783555 -5.1598535 34.71963 19.3169 -13.179931 22.87188 4.9131546 21.156122 15.361501 -9.51725 21.465391 -9.339002 -3.947077 15.76232 -21.122772 -7.2000685 28.047737 -13.534144 -6.905544 11.62672 12.484336 5.9652696 -14.69126 -8.064899 4.757532 -21.466692 6.247882 7.3666635 -15.829553 -28.187632 34.32594 8.254251 14.10193 -17.293043 -12.3713875 -5.400868 14.535493 9.500209 -11.212808 11.942597 -4.1761513 27.158848 -11.585469 2.4746885 -1.1640902 -5.785174 4.600516 -7.296481 -0.5208769 14.330075 5.333059 -4.078832 -9.188633 12.735662 -15.874097 -28.025864 0.30042753 22.002312 15.779021 -8.872484 -15.433254 -2.1471598 18.088894 -23.911419 14.4110155 7.8137383 -3.697347 30.131344 -17.359093 -6.5888004 3.803198 23.119265 23.16582 19.532112 9.26295 -20.463379 -11.067045 22.350672 -46.628437 35.286644 13.248323 -22.4138 20.481417 2.6095452 2.3761604 -28.175043 26.042473 41.874348 13.917914 15.851133 -0.37108183 30.388666 31.243174 -19.06933 -0.8604642 2.81158 9.142283 32.922882 -19.477573 -19.563448 28.612705 -24.503458 0.069425896 7.519234 2.0389955 -19.33528 6.629017 4.45892 7.661525 31.002628 19.689705 35.984646 -13.082872 -31.839466 5.5957603 -17.805239 -4.1739507 -5.2507434 -2.8514705 50.84673 15.455214 -26.352514 -7.6024427 17.19483 25.61694 10.742107 -2.370926 -9.062609 -3.482713 16.458452 23.89278 -8.123559 1.1460865 -19.01763 11.680999 -25.370197 -2.3010755 10.155481 -3.0424683 -4.887109 -6.0534897 9.710188 1.4732511 17.281517 15.833703 9.509405 4.569824 7.2239146 6.8726935 14.268218 -0.5955012 5.166607 7.6433916 2.1917276 -3.40289 16.285067 32.969265 12.4998 5.7623906 4.376154 0.008827984 3.7525122 20.018564 0.60487914 -4.751266 -18.655851 -17.42451 -3.2394881 12.511367 0.66305524 -4.3880014 4.3066125 -5.7590017 2.9217267 -9.596429 -8.898006 13.815568 -7.0232797 -24.238539 -14.66934 8.612186 9.575441 10.999474 2.059078 8.194196 10.741371 -3.906968 0.06229583 6.099444 21.618246 -0.62106013 -24.155668 -21.194143 -10.643894 -2.8957584 -8.837947 1.2284106 4.858016 0.696905 5.326043 -3.946549 -9.560433 -12.863025 6.28387 7.465552 -12.072714 8.421757 6.71226 21.098886 8.56114 -27.213789 -5.5657835 5.445889 -19.944788 -8.775357 -2.5337198 -1.0269318 -2.207415 -14.0371 10.120859 5.8055806 17.884764 -3.1686246 2.4633465 -4.954887 -2.3854814 16.03392 31.588438 15.394234 -3.1511605 -5.321742 7.735023 0.10296002 -17.120089 -10.185807 -1.4737458 7.9499893 15.32539 -21.166798 -21.026207 -8.214887 30.23849 9.330193 13.57377 -10.610511 44.531166 2.1563525 0.8769769 -36.970318 0.44710082 -11.69777 13.895788 15.13432	Neothyonidioside is a triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis. It has a role as a marine metabolite and an antifungal agent. It is a lactone, an olefinic compound, an oligosaccharide sulfate, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a hydride of a lanostane.
71737844	3.6700504 12.337982 6.4108787 -15.001412 3.9293377 -18.393803 -6.011173 10.269161 -6.5235596 8.1446295 11.295308 -18.679386 -1.8380806 -2.2044694 -1.0301629 -8.397832 -1.0628617 6.7907915 -28.526043 3.6082547 -13.800489 -14.1675005 -4.127468 -27.482864 -9.287473 17.142656 3.0484266 17.637798 -10.443409 -14.402514 3.6542292 -10.708318 -1.0711485 15.457853 21.425661 12.38814 -11.86681 29.948221 -4.7944384 14.177916 -9.318138 -17.736723 -2.5401297 -3.3657215 -19.832699 0.8618216 -5.3986073 10.127975 -2.3629923 22.170288 16.498804 7.0805974 15.735989 10.326726 15.6514635 -13.150592 2.7153883 3.115486 0.14573056 -7.380579 -1.9363579 -24.635899 4.677776 26.380373 9.351657 0.682547 0.98786163 -1.4824111 4.040601 -8.035496 0.25325602 -0.9035436 -12.406669 12.827374 -4.8582067 -0.73192525 -8.580057 15.780418 2.0120878 4.1384606 -17.19516 -6.8123803 0.08431339 15.54745 6.6697974 -3.0799606 11.488361 7.2511973 27.042341 -12.845886 4.736709 10.214214 10.956617 -1.984982 2.287784 -2.619887 5.12811 2.4207377 8.804962 13.897681 14.210432 9.545972 -15.438475 -2.4225802 -10.995487 10.393994 1.4820725 6.564733 7.65756 18.139132 -12.517672 11.3342495 -14.271594 -5.086411 9.1218815 -6.6412115 -7.242251 10.738503 16.570297 22.155382 26.459532 9.548079 -18.09499 -1.8766714 10.556741 -35.97033 19.788557 25.768143 -4.74378 15.74606 21.836636 -10.438607 -12.056471 14.282412 22.606201 -5.0014915 9.71897 3.0948136 32.24502 3.415769 -16.49223 2.0124066 4.248464 11.671434 30.43737 -32.257736 -12.7506075 26.599432 -21.517313 3.1214106 9.692044 0.6614704 -17.850395 8.392385 -9.759919 9.489955 17.897099 23.690056 36.206795 -3.9862604 -26.560654 5.107761 -13.952699 -15.40154 17.995531 2.5292814 23.288666 19.398624 -11.782007 14.747133 10.155012 22.313824 0.54164076 -0.7343698 -6.76803 -0.28771704 32.29101 16.274303 -26.004972 -27.213655 -2.804142 3.7752726 -13.731162 4.221288 15.30581 7.4129663 -1.4030364 -3.2753425 12.454489 17.60634 7.330033 26.614187 -5.310834 0.15648213 0.33811316 7.151756 2.4301956 14.175675 11.15327 3.143969 -11.097173 -0.9315551 9.419838 11.166017 6.425538 -15.83816 -0.87827224 0.56774336 0.78754604 3.44483 -5.4084687 -2.65055 6.821069 -18.678955 -2.0488772 2.5978746 -14.241208 -3.1441178 18.868156 -11.169496 -7.771927 11.341418 -9.14381 12.828188 -36.04615 0.4624279 -14.702458 1.3204601 -11.62161 17.303276 0.23042272 4.059288 -9.505042 -7.315069 1.8598274 -0.63462657 25.7284 1.0629839 -14.864151 -1.5865372 -3.7082536 -7.7461023 6.4204025 -6.1038885 12.215872 9.349526 3.7473257 -8.757695 -8.801076 15.986442 13.744653 0.123789206 -4.0644 8.610694 6.367652 -3.4714925 12.853766 -20.10148 -16.777998 -6.0746937 1.4632742 -13.522855 -1.0987728 -8.208021 11.352866 -1.7580724 5.9838653 -10.017111 20.069088 -7.953978 -9.367248 -7.4803433 0.20950705 4.174277 9.075929 28.959278 -8.450396 -10.327854 17.36786 -5.2289624 -9.426338 -1.8955609 -4.488636 -3.486629 23.45547 5.316819 -0.8510819 -3.026165 18.841156 13.926505 17.4327 2.4850278 20.397894 -3.047593 8.387987 -19.654514 8.906724 -1.2726747 11.62545 11.372382	1-O-(alpha-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine is a glycophytoceramide that consists of phytosphingosine having an alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen.
135926564	-1.3906919 9.5566435 -0.5658595 -3.0859065 1.6658797 -14.5006 -6.008196 7.763151 4.181779 3.5815668 4.7479925 -10.87912 -3.178763 9.6364765 3.9146614 -3.1549146 3.2980883 -0.30437577 -17.123724 6.1389008 -8.737046 -7.957343 -8.877741 -7.5881248 -3.8702312 1.8624114 -1.1348467 8.248779 -1.1081572 -9.529884 -0.06761877 -3.0263944 4.4985685 4.6967072 7.7878184 2.6790748 2.0174005 6.1678047 2.4839537 1.2556299 -6.2533846 1.7604296 -0.022417113 -3.0820346 -6.1831822 -0.7447029 4.6603575 0.90509987 -1.697482 6.8672323 10.450387 -1.5368077 6.5136323 6.3484364 5.885962 -3.3768692 -2.6437929 -5.4377475 -5.272369 -1.5865765 0.53024197 -3.92071 1.9326956 1.3093567 -5.517057 1.1639568 1.238017 2.8430638 0.24038869 0.81792295 1.2875686 3.0437768 -6.615082 -0.10378632 -3.7728038 -1.7012322 -9.53425 6.172683 4.480326 6.951469 -1.297557 -7.169289 1.8113968 4.9162064 -0.5701617 -0.94212425 6.1118207 1.8398902 5.766199 -5.1616397 -2.8137484 -2.8184178 0.7973811 1.2143433 -2.0558615 -0.26975346 3.575312 0.0818727 -6.107087 -2.7302191 -1.5193726 -2.0702639 -10.015671 -1.2974938 6.332661 -1.4325966 2.5934606 -3.3423111 0.9790822 7.3632884 -3.3026316 -2.76346 -3.8638678 -2.727536 10.443785 -4.4340425 4.560671 2.458226 8.705365 8.566473 7.8042746 -2.965083 -11.7472 -2.634236 8.578173 -9.778012 14.774135 7.1956596 -0.84507036 6.8704414 6.580531 1.9631754 -11.95653 8.439974 15.871679 4.372406 2.0167093 -4.478801 11.016501 12.305768 -1.2059349 -3.0445478 3.1449034 7.96942 14.657968 -7.158443 -3.5916224 9.729559 -10.941279 1.8104835 9.778326 -0.72218 -17.077147 -0.09445001 -1.3503869 0.13258852 12.21175 4.1068697 8.537655 -8.157534 -6.7141256 0.23911196 -9.254255 -5.261045 5.3300266 -10.230573 18.28055 5.5280347 -6.547901 -2.5507975 0.65944445 -1.5924389 9.679944 -3.4392948 3.4040837 -2.6269834 5.0035276 2.9993951 0.1335842 0.58458835 4.096983 -0.15895574 -4.641508 -3.1162534 7.253314 -4.030124 -5.9658213 1.076681 -1.1221443 -1.5443574 13.23599 0.781 -0.56341255 -0.48481807 -7.405581 1.239392 1.2384937 -1.3678284 -1.0118159 -2.1834698 -0.47327614 -9.035191 3.917777 8.564154 0.8874642 2.4301999 3.8079276 -4.56199 7.342274 7.213751 1.9744126 6.1108093 0.9954864 3.6938658 4.2371397 5.5605826 -1.8098512 2.763515 0.7450804 -4.484082 1.9025849 -10.915601 -8.133781 0.11962434 -9.653622 -4.338478 0.9451694 -3.9592173 2.5759485 -4.531961 -0.53398985 7.48754 -0.095681205 -2.0771549 -1.6721599 0.8005916 5.6136274 -0.21045351 0.08127859 -2.7226021 0.8867021 -7.3787785 -7.660299 -0.08777748 2.7637422 -3.1043518 4.881261 -0.2802102 -4.6478047 -0.6951883 8.126348 7.892537 2.169815 0.98015606 -2.8745127 5.7345376 2.9145262 -10.944604 -2.4434485 -6.043372 -3.1195612 -5.2499256 -3.1868718 3.8140993 -4.6184735 -1.1558214 0.578251 2.202153 2.782109 1.0142056 1.2615219 1.803366 4.671895 6.908139 13.329709 -0.23967084 4.8374157 -0.7121333 -1.3742154 0.71686125 -3.267554 -6.0526943 -2.4901037 2.159281 6.1424046 -7.176956 -0.3819608 -4.457831 5.86433 -2.6051803 5.619286 1.2379167 10.3112335 -4.068519 1.7465199 -7.4690933 1.0642985 -0.90951496 2.0413332 5.8548045	Futalosinate is a 5-oxo monocarboxylic acid anion that is the conjugate base of futalosine. It is a conjugate base of a futalosine.
442410	-2.4952745 4.8400764 -2.6172042 -1.9774015 1.3482938 -8.504327 -4.0957017 2.6060874 -1.8157852 1.9167244 4.1073503 -6.332038 0.9687727 8.32019 4.732897 -0.22720642 3.1692762 0.5709628 -9.974631 3.7981784 -3.2954822 -5.587505 -0.5054044 -5.530384 0.9524808 0.84076786 0.17222285 6.745651 -1.3170379 -2.5027227 0.20813048 -2.1922798 4.1571546 3.7679362 0.8184815 2.6184669 1.4772292 1.4129083 -1.2045486 -1.6819897 -3.0894377 2.8069928 2.152345 -4.728467 -0.02045992 -4.173087 6.4956665 -2.8999734 -0.13874188 6.149245 5.6421885 -0.014223367 3.5737998 2.2405057 -0.47080433 1.3918761 -6.843733 -3.7947 -2.9886744 -0.015391532 -2.3040135 -0.6825044 -2.437247 0.9978105 -1.0400052 -0.47275776 1.5251956 2.4663196 -2.0954921 2.233453 1.7845204 1.5914454 0.18821442 1.7413234 -0.46683282 -4.1058364 -6.781482 8.25569 7.1856437 5.10134 2.0503023 -3.970116 0.9027907 -1.3057419 -0.35174385 -1.7030053 1.4733182 -3.0252335 8.25747 -3.8661704 -0.15791415 -6.0015507 -1.254924 0.47105718 -0.017570108 0.5910785 1.6522015 1.0813179 -5.761283 -0.96911424 -0.5258136 -5.730044 -7.863128 -1.6882371 7.441561 1.9174197 -1.0480232 -3.5626884 1.9892691 -0.06487623 -4.32224 -2.680689 -1.7253857 -2.004536 8.231181 -4.671052 3.0996063 -1.282263 2.22626 6.075684 2.5658333 -0.29918584 -5.621755 -2.667319 7.860755 -6.985773 4.6256833 6.36013 -2.4603188 2.4363346 3.1149356 1.7243 -7.1042676 0.44487828 9.382561 5.405063 -0.4028754 -3.5563874 2.773271 6.4675055 -1.7345654 -0.9333377 -0.32596976 4.348197 10.117487 -5.867158 -1.5924981 1.3328283 -7.3801155 0.988608 9.012351 -3.6082783 -12.690047 2.4066987 -2.639565 0.7108922 6.7150455 -0.2415554 -0.375277 -7.786211 -2.464095 0.13117899 -2.3197565 -2.6295614 5.98336 -1.9429948 11.79451 3.7204995 -4.3335915 -6.2608595 -0.9041432 1.4775876 7.0627136 -2.0196452 1.891785 -2.9823534 3.6119392 0.8908563 -3.666769 4.1148148 3.68032 -1.1336807 -8.948569 -3.0459096 2.852338 -1.4204607 -4.2225842 0.44484216 -0.67603904 0.41367042 4.403633 -1.7199669 0.61503154 0.81865656 -5.8668885 -0.8517703 4.736828 -2.018724 -1.4414765 -0.38727897 2.0292587 -9.887671 1.813263 4.0289497 1.9028289 -0.009881616 -0.9352164 -2.7311983 5.82825 2.651087 0.093156114 5.364066 0.94848186 -1.8310394 2.7945921 2.4760025 -1.0426847 2.9684153 -0.54434365 -4.2288947 2.4799466 -9.534283 -5.7837734 -1.1738696 -5.624378 -2.186359 4.1914005 -2.2986126 0.7813729 -3.3190856 4.3589644 7.848217 3.9507873 -0.975542 -3.95345 -0.5708359 -2.2669988 1.2243288 0.04161929 -3.5536494 -1.0231217 -5.7599216 -5.234463 0.7135888 1.5310864 -2.859342 2.0314586 -0.6197189 -3.002153 0.2098561 2.8340328 7.4304714 0.64916015 2.2909803 -3.1679978 0.1793748 3.4327543 -5.3682942 -1.1229769 -3.9729424 -1.7579113 -4.133439 -4.63616 2.7480397 -7.5674295 -1.1496409 -0.24545924 1.2526778 0.3933304 4.187386 2.7164564 -2.5675392 -0.5851917 8.234976 9.2498255 -1.6861389 3.8126051 4.8302364 2.0068023 0.83970016 -8.440522 -7.0925255 -3.819344 7.450005 5.116706 -5.35359 1.4213296 -1.286404 7.6712055 1.9850893 -0.56320506 -0.2498178 8.037008 -1.4819946 1.6567428 -6.232141 4.0306273 -3.423109 1.9199188 4.4150896	Garbanzol is a member of the class of dihydroflavonols that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4'. It has a role as an antimutagen and a metabolite. It is a trihydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones.
269025	2.4383175 2.6492388 -1.4434848 -1.5100093 -2.3035688 -1.7911718 -1.5930946 0.9249909 -1.2544746 1.4254458 1.5972968 -2.377822 -1.166697 1.2996187 -0.7795321 0.3270884 3.0171103 0.5921618 -1.0875311 2.781358 -2.2366924 0.3605466 -4.186073 -1.9992008 -1.6401925 0.49283302 0.6801978 3.8090713 -1.0453074 -0.75319207 0.54874516 1.1172557 0.6065195 2.89801 3.1388724 -0.35283613 0.61807036 0.075483955 0.8828586 0.58440554 -3.0006208 0.6836941 2.9983454 0.9048653 -1.1407737 0.8597596 1.3763726 -1.323911 -1.6195073 0.51005954 1.8774117 0.13813254 -0.54725176 0.23810865 0.051400706 2.1065528 -0.45864153 1.4397779 -1.3453145 -0.6585266 2.364029 -2.221089 -0.15816516 2.7857237 -1.600216 1.0698639 -0.13902792 1.184597 0.9238473 0.2270681 0.030324988 1.418809 -1.142989 -1.4031615 0.3101204 -2.2043447 -0.53577554 3.8145037 1.6417505 2.3161907 -3.0999694 -2.9094148 -0.527168 3.67807 2.5236747 -3.4682598 0.21344672 -0.5644439 4.787497 -2.2123008 0.37430888 -1.3881804 -1.5125885 2.1157768 -1.7182827 2.6862087 -1.5199287 -1.0036701 -1.6607034 0.18570073 0.89440215 -3.1921382 -3.5917253 -0.32987165 1.7352918 0.5431939 -2.9193254 -1.0463281 -1.9852568 2.6484818 -0.5612796 0.22330219 1.1423293 0.775511 3.0498755 -2.89867 -0.36298436 0.92502075 2.7088037 2.6794052 -0.8621611 0.720166 -2.0259407 -0.29736623 1.7637073 -2.4322212 3.8070838 2.0076506 -0.22713268 2.1391544 1.0834721 1.2798291 -5.4154515 3.4903913 4.585508 0.433188 2.2844915 0.8563769 3.5113707 1.956539 -0.21676704 -0.114426285 1.5764245 2.4007957 2.2072792 -1.9172769 -3.4145226 4.8646 -0.42715085 1.4382284 -0.16941267 0.07185837 -1.1513474 0.100787625 -0.081507385 -0.116055265 2.6582446 1.5000904 2.2306736 -1.1093009 -3.3730898 -0.7737609 -4.351715 -0.9380573 -2.4980717 -4.093487 6.4040623 2.4481447 -1.4949169 -1.2500565 -1.6288478 -0.08931133 2.3672497 -0.32472473 -0.80095196 0.1573595 0.14755578 3.069891 -2.3719945 0.43699935 1.1807506 -0.012987301 -2.9375274 1.1330731 1.719158 -0.22161835 0.5314512 -0.1780746 -0.642254 1.4034694 3.5909317 1.670988 3.0802135 -1.3941264 -1.9822632 1.3660837 1.2485094 -0.45275483 0.91186243 1.2135184 1.9023461 -0.14840832 1.2435356 2.7045076 0.7687222 1.5858356 2.0029624 0.35223255 -0.3263824 3.7146146 1.701817 -0.8349317 -0.48234555 0.34223658 3.1958013 0.5242885 -0.58416796 -3.3653703 -0.49404618 1.3465035 2.629752 -2.065495 -1.3448529 -1.2541333 -1.1079988 -1.962581 -1.7893577 -0.24113266 -1.5593737 1.7162644 -1.5603685 -1.0696812 0.4492499 1.0790083 0.85079247 1.5285543 -0.055140465 1.0552213 -0.21183535 -1.509099 -1.2378112 -3.0531094 -3.5136635 1.0103933 -2.602707 -1.1540452 0.9322603 1.0393748 -2.7967763 -0.64657986 3.8559048 1.4307193 1.7002996 1.0906056 -0.49592596 2.3209016 1.7592139 -2.9550297 -0.09635806 -1.7626377 -2.7169704 0.3264718 -1.8329532 0.8255284 -2.3316698 -1.4742475 0.23661187 -1.0286368 3.3864403 1.5246347 -0.546886 0.3864106 -0.15050384 2.1361225 3.0687277 -1.7382083 -2.2263174 -2.196179 -3.1201873 -2.0376985 -3.0395126 -1.0402381 -0.8151036 -0.20795378 0.907894 -3.1636045 -1.5878298 -1.08417 1.7206365 0.7105705 1.9840117 -2.3907506 3.184237 -0.7422845 -0.7913143 -3.765155 0.20398842 -1.6793355 0.7770203 1.9072293	N-hydroxypipecolic acid is an N-hydroxy-alpha-amino-acid resulting from the formal N-hydroxylation of the amino group of piperidine-carboxylic acid (pipecolic acid). It is a N-hydroxy-alpha-amino-acid and a piperidinemonocarboxylic acid. It derives from a pipecolic acid.
139036283	4.8142133 16.348843 4.1700454 -1.7219436 5.0435057 -23.290602 -3.4607792 10.100295 12.463204 7.91406 8.250931 -12.128488 -6.0996923 11.622712 6.262947 -5.239422 4.3349595 -3.3848698 -27.942348 10.93057 -12.402878 -13.923108 -16.391872 -5.9115086 -13.645071 2.3435142 -2.2644174 10.77984 -1.1180354 -11.852901 2.0051684 0.2055426 2.2786329 8.274884 19.34892 0.51915956 0.03753876 13.251656 3.5326655 -2.8432894 -12.732698 4.837312 -3.117868 -4.550844 -9.314592 0.23640017 3.908336 2.3282285 -0.35227478 10.628381 15.01824 -4.460179 10.273677 6.2258873 15.197948 -4.108354 -3.1469157 -0.85502404 -9.736518 -6.762118 4.1428437 -8.27499 3.823573 7.903108 -5.8480716 0.61144793 4.7032833 2.1163473 3.763371 -1.4782174 0.6554587 3.3459063 -13.765985 5.103397 -0.5201904 -0.05431743 -17.212818 12.046758 2.4102764 4.864396 -5.360245 -8.0998955 -1.3872206 4.8605614 0.29609913 -0.097769916 13.204001 5.0526934 10.589371 -8.329015 -2.7727044 -2.3175402 2.9530857 -0.30577293 -6.055104 -1.5278443 12.633692 -0.8544579 3.2290518 -3.1045837 7.4594994 2.1409469 -14.090626 0.29214785 3.7816687 -0.48345476 4.998568 -3.091824 4.040051 12.37119 -10.700882 1.220243 -2.9298768 -3.6311507 17.55488 -2.8365521 -2.3873048 1.7586662 15.915416 8.384344 15.526601 -1.5279284 -21.327953 -1.41791 10.820522 -20.142288 24.465637 11.743784 -4.724017 13.930548 4.988144 3.7773333 -15.231842 17.36729 25.44423 4.742788 9.091198 -1.8936113 18.212358 15.593983 -0.60289484 -3.0652552 2.4946148 8.303666 23.203825 -10.914302 -4.695859 21.89612 -17.463087 2.1737163 13.4053955 3.1916254 -20.059689 -0.66902673 -2.1410444 5.873731 18.514774 15.16701 18.81947 -7.0731997 -12.571333 0.83661413 -17.073626 -4.739723 5.6212535 -10.293573 30.163836 8.577393 -12.483408 -1.173014 8.776499 7.932513 12.086037 -5.99388 -0.5764718 -2.2228382 13.5805855 6.4585686 5.6334343 1.0251822 -6.153616 2.047331 -6.2669873 -4.990166 7.70204 -3.497951 0.52116686 -5.4010515 1.0401422 -4.8947124 12.767851 6.5272408 1.6427366 2.0009573 -3.9367425 3.842682 0.44871682 -4.3586507 -2.97601 0.016535223 -3.234554 -6.6689377 8.174598 15.026933 6.9853287 4.0126815 0.8941887 -4.4418316 7.8181367 12.524196 2.0101297 0.24265984 -3.8002236 4.813619 -4.9106455 10.562511 1.1957718 4.9478636 8.06947 -4.5341473 -3.090752 -12.709491 -5.962803 6.407244 -8.828998 -11.200439 -6.0574036 -3.4312296 5.1646867 -2.7792735 0.45754486 8.444015 1.1085289 -1.4295604 -1.4790858 2.073607 15.26828 -3.1318097 -7.3518295 -6.0126686 0.6844281 -5.0614285 -3.744739 -2.699237 10.234374 -0.4215167 2.336067 -6.4793777 -1.9075236 -4.1875396 6.402811 6.127199 1.6744914 0.6165252 3.69979 11.359696 -2.1148455 -18.094812 -6.842169 -1.5319136 -5.369275 -4.8589745 1.5463027 0.33220243 3.989463 -4.8022094 2.2128024 3.9523323 4.460125 -0.56473815 1.2943515 5.129669 7.8955812 -3.2100625 19.918129 8.364313 2.5816598 -11.636095 3.273786 6.074508 4.5400715 -8.029562 -3.8380446 0.15397051 8.260825 -11.506687 -1.2104565 -10.205525 6.243656 -3.3580792 8.334033 -2.0359523 14.427311 -5.560145 4.8314 -12.528686 -5.350165 1.7188252 2.6990983 6.437567	3''-O-propanoyl-ADP-D-ribose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-butanoyl-ADP-D-ribose; major species at pH 7.3. It derives from an ADP-D-ribose(2-).
30131	2.041842 4.8922696 -1.9044961 -1.5707471 -1.3922782 -3.762466 -5.4666557 1.2016886 -4.343304 5.6544952 4.8859897 -2.6470764 1.6004637 4.18608 4.1739154 -1.4307263 4.340834 -0.32292032 -6.6715794 4.640836 -3.4692879 -3.0776598 -2.504578 -3.0416846 -1.5613549 -0.15568867 -2.0166986 5.031112 -0.058263317 -7.66072 0.3965327 -1.0369138 -1.6303514 4.8914886 4.778155 0.3087354 0.04283525 5.7693787 0.24354675 -0.05325623 -3.5748608 3.7995076 6.3981924 -4.5649877 -0.8388268 -2.1327734 2.541534 -2.716281 -1.8203696 2.3201325 7.0972915 -3.7821338 3.0509923 0.8967023 -0.12827729 1.8076108 -0.98780656 -1.5744914 -4.1911354 0.177614 1.0127977 -1.330313 -0.7189339 8.867186 -2.4071846 2.1970255 -1.5047961 -0.41707703 -0.34874827 0.62886596 -2.8910723 2.3036144 -4.4553657 0.49779305 0.48104337 -1.0280035 -0.8526327 6.199569 3.0410643 5.3235292 -0.61898404 -1.1490554 0.9895585 3.844955 0.8953833 -3.145484 3.1398067 -2.4197927 7.3175845 -1.6436071 1.5410699 -1.9362078 -2.0315332 2.1426327 -0.528379 2.5175602 -1.7224323 -0.36688262 -2.229784 -1.3137091 -1.475847 -4.733883 -2.5821414 -0.20112997 1.8854762 2.2147348 1.0885499 -6.8239894 -2.2219608 2.699746 -2.6780224 -1.5885535 -4.383982 -2.3548899 5.6715245 -2.1619186 1.9981725 2.5131803 1.304325 3.2088373 1.4804274 0.07002004 -3.3427804 -0.41380492 7.5614862 -8.96577 5.891896 4.132599 1.9567137 4.126447 5.848734 0.9812322 -8.861498 4.709542 6.2843328 3.8727877 -0.3299907 -1.4701582 2.4725983 3.2435443 -2.2647505 1.0390657 -0.74520373 1.4059992 5.843965 -4.544741 -1.1821655 1.9949987 -3.7499433 2.3947701 3.2497685 -3.5929396 -8.100253 3.1609695 -0.63870084 -1.2081835 2.2417648 1.1742454 4.0907745 -5.934847 -3.1148844 -0.7978955 -5.72615 -1.2320789 0.5619495 -1.5242716 9.549137 5.733427 -5.4469743 -0.08933843 1.8180293 2.5814548 3.0414171 3.0279531 2.295969 -3.5119839 3.2962906 2.3888462 -6.1472335 -0.15871164 3.2499726 1.5866648 -5.475928 -0.12175445 3.9868782 -0.95765126 -7.026178 4.056056 -2.8734734 0.41138858 6.0118933 0.9518862 0.392564 -1.7543088 -0.45980617 -2.6273124 5.4279027 0.4238768 0.101090096 3.2073698 2.1962254 -5.0047283 1.788137 3.13328 1.8186733 0.650972 3.1271362 -0.53240454 2.3183208 4.5967436 -1.3189741 3.615352 2.4582114 -1.5891812 4.710518 2.2733505 -2.6193492 0.7192676 1.2549174 -0.9409801 2.3101745 -5.1586103 -3.5985367 -1.5744606 -5.6975036 -2.0054848 0.9842863 -0.42184082 0.38483018 0.114990085 3.4681613 5.1994333 1.944387 -3.0628073 -0.28237924 3.0987005 -1.3571258 -0.589053 -1.4300041 -3.553793 -0.6520988 -2.0048153 -2.3276904 1.2128161 -5.38547 -3.2652788 1.3734365 0.76353216 -5.3894005 -0.6734521 2.1839733 2.556214 2.4412174 0.1461149 0.9121246 2.136655 3.5573983 -4.124582 1.1302487 -3.80804 -3.1017091 0.93580985 -6.174656 -0.5232797 -3.6684947 -2.1819828 -0.75426626 -1.3135993 2.7921503 3.7909389 0.4112085 -1.8642975 0.59342575 6.5869617 6.50951 -4.5746207 -0.3961398 3.5606081 -0.04126391 -3.0325842 -7.0378404 -4.903165 -4.0956173 5.3071012 1.5890332 -1.6987303 2.7680514 -1.682617 2.705842 1.6941962 2.4117658 0.005950317 7.6119895 -0.4863347 0.4112317 -6.9750223 2.4859173 -0.25423062 0.9120503 4.3567224	Dextilidine is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has S configuration at the carbon bearing the phenyl group and R configuration at the carbon bearing the dimethylamino group. The opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and its enantiomer, ent-dextilidine. A prodrug, tilidine is converted by the liver to the active analgesic, nortilidine; virtually all of the opioid activity resides in the (1S,2R) isomer (i.e. the isomer derived from dextilidine). It has a role as an opioid analgesic and a prodrug. It is an enantiomer of an ent-dextilidine.
10373263	8.241869 12.619256 -1.5809499 -4.298297 -8.103335 -20.319084 -5.845767 -0.17497045 13.824547 14.741268 9.535681 -8.513084 -11.476495 23.922983 7.4729357 3.6944497 21.235537 -7.649155 -35.01238 17.976686 -11.730038 -27.44878 -21.837952 -0.13635233 -20.205465 1.219409 -0.9274889 26.48477 3.494583 -11.398489 6.4771905 -0.7480023 -1.5049175 14.335162 29.826311 -2.375743 -6.558586 16.484516 -8.305104 -4.3955708 -18.952377 10.80407 14.471559 -1.6816155 -0.018284412 -5.2468724 3.2830505 0.065228894 -2.3337474 22.455322 13.219872 -15.222659 14.970604 -2.7803602 15.71371 10.029287 -7.2891855 16.72755 -10.00259 0.47687915 12.25639 -11.09938 -5.5223083 24.989605 -9.637576 -5.88644 8.005928 10.517585 5.0637174 -11.834457 -9.078143 4.158037 -18.396227 6.5097117 6.7815275 -10.814325 -20.849762 24.7587 7.403681 10.838497 -17.542614 -6.866223 -0.7886139 13.505249 5.872524 -14.657536 13.443666 -7.678378 24.074343 -10.291747 2.2224064 0.2834708 -5.6148252 2.9412258 -10.762928 5.2545724 5.268859 1.7541399 -0.30477408 -11.200601 9.911771 -16.344837 -21.781775 -1.581431 19.946852 12.00874 -11.156494 -16.039032 -9.175945 17.294426 -18.716843 7.2110634 12.348829 -1.0762701 24.655699 -15.265909 -3.9637012 3.2274313 17.027302 11.741582 8.937033 7.023707 -14.971408 -6.541418 16.326656 -33.89442 26.824131 10.001516 -17.852697 15.177046 2.9272075 5.203711 -27.740185 19.668251 29.37744 9.075764 13.394226 0.917819 17.735989 23.734417 -11.017213 0.004035333 -1.0296698 5.9663787 15.481111 -7.45814 -14.366311 21.512709 -17.12228 0.74246067 2.4496477 5.4068875 -17.015799 3.2107546 3.7721107 2.2823048 24.6145 12.384784 20.34624 -9.490283 -25.214859 1.5439007 -16.934467 -2.1746492 -11.739891 -4.9291954 36.011395 13.507332 -21.796453 -7.2370443 8.859971 15.323476 6.715851 0.8040761 -7.398647 -3.2968354 9.31422 20.16979 -3.2493649 5.614024 -13.314478 8.655045 -18.980639 0.3492348 4.13026 -5.3034945 -3.1267989 -5.7775846 5.8166666 0.3910526 12.419624 12.23829 6.9442196 -1.128823 6.994306 6.8620763 9.221743 -1.0953877 3.2988422 10.511808 6.170762 0.92173415 10.997254 21.805166 14.322715 8.283771 2.7983668 -1.1508763 1.4435439 15.525788 4.6224375 -5.3356376 -14.761797 -12.405144 -2.80896 11.170343 4.743774 -5.8248515 -3.9480388 -1.9312855 3.7044444 -10.279581 -2.8271785 7.036911 -2.5512474 -18.572996 -12.882974 3.229652 7.8157263 6.700769 2.5843656 0.62134695 11.40411 0.44961637 -0.7216383 7.823289 11.172454 -0.15505463 -13.61814 -17.380083 -10.914971 -3.594178 -7.919195 4.193647 1.124706 -2.1379979 1.794553 1.1639882 -6.3165627 -14.039193 7.5202007 3.6400838 -7.33896 7.991022 4.9163346 14.983723 5.449118 -17.280313 -1.5017958 6.8941803 -16.564823 -2.0211885 -5.8796644 -1.431858 -5.948337 -8.620481 4.8712597 -0.035632752 15.134427 -0.12715329 1.6049736 -3.762468 -2.819203 5.589983 23.551378 3.960649 -2.5887756 -7.8703036 0.9855293 -2.9427109 -13.271536 -11.797317 1.638558 7.724708 4.3015842 -20.67054 -19.233065 -7.9553137 20.619633 5.6949263 2.259648 -10.824421 31.669147 0.10029055 -2.6189287 -27.65813 0.039710015 -8.051885 5.4039917 11.695668	16-O-acetylgitoxin is a cardenolide glycoside that is the 16-acetate of gitoxin. It is a cardenolide glycoside and an acetate ester. It derives from a gitoxin.
5162682	-0.061765168 0.48472902 -0.7130961 0.51676655 -1.803297 0.8131211 0.7556831 0.42536253 -0.5440137 0.5974361 0.2863581 -0.29500228 0.9010484 -0.091870844 -0.27207056 -1.0318302 0.16803701 -0.42001706 -1.0519367 0.70658374 -1.0422248 -0.16060439 -0.68026847 -0.14393786 -1.1594459 0.058076642 -0.61865246 0.15311132 -0.26687652 -1.2385632 -1.2025304 -0.40231657 0.27941313 1.2287114 0.7592959 0.028142126 0.1161657 0.38756827 1.1537626 0.5403583 -0.2615663 -0.33621752 0.053199172 -0.24604617 -0.86886114 0.47441715 0.79600406 -0.6981364 -1.3442779 -1.0319562 1.1314863 -0.17338109 0.27559355 0.51168066 0.5631579 0.80274594 -0.42498776 -0.740152 -0.4245131 -0.080754645 0.4858451 0.1264805 -0.27595368 0.63077056 -1.0916295 0.90485793 0.4713443 0.75052756 0.26094714 0.014941111 -0.024967354 0.9375535 -0.8339882 -0.35568404 0.00033908803 -0.28020045 -0.66163373 0.21463236 0.7721632 0.72343403 -0.24514419 -0.79028463 0.26109204 1.2340328 -0.14654154 -0.72063285 0.29862994 0.097900815 0.76233834 -0.24075316 -0.31913126 -0.327221 0.029836085 0.0030622408 -1.149182 0.5974861 1.1702539 -1.0738485 -0.40216172 -0.12391936 0.7235254 -0.52333146 -0.7384989 -0.004565239 0.17334816 -0.44286463 0.5110555 0.06746649 -0.29425383 1.0170084 -0.49401104 0.4918204 -0.24477378 -0.07255757 -0.32041034 1.038097 -0.21084231 -0.7215127 0.43003887 0.3586813 -0.39958802 -0.46811745 -1.2654148 -0.4429194 -0.5458729 -0.61235833 0.9739041 0.6079766 0.1802924 0.33096442 0.8648689 -0.82005763 -1.1588477 0.144348 0.7416502 -0.5294459 1.25662 -0.4228822 0.92331845 0.26474798 0.3855002 0.5556119 0.17088643 0.856493 1.0465084 -0.11035904 -1.0509498 1.1998918 0.139088 -0.4807962 0.22040224 -0.24465649 -0.90186894 -0.18548286 -0.19066979 0.082256794 0.7074497 0.46886325 -0.12953416 -0.45247814 0.21411926 0.30658832 -0.7620019 0.6367287 0.026116818 -1.4674172 0.9735986 0.7444934 -1.0863215 0.24725263 -0.21783736 -0.14334707 0.49463245 0.026674245 0.6674392 0.044016413 1.0606421 0.14921537 0.59688413 -0.054094046 -0.12816954 0.10972772 -0.55164194 -0.2590653 0.049382694 0.5494869 -1.4540021 0.6614455 0.72067845 0.0049360134 1.6062235 1.2961892 0.4742212 -0.38913503 0.3541094 0.57875645 1.4294095 0.11527887 0.37970427 0.021723824 -0.5053665 -0.61507535 0.8537164 1.1749696 0.15747362 0.2231937 0.2867267 -0.7092643 0.41877127 1.0402306 -0.2054636 1.0801048 0.78890467 0.120647915 1.4797566 -0.21562459 -0.56198066 0.7461428 0.43016654 1.0130637 0.55514777 -1.5252819 0.14847839 0.453098 -1.5433307 -0.52991825 -0.0966245 -0.75998384 -0.09118368 0.025792893 0.42663175 1.2605754 0.54115576 0.3214893 0.7404062 0.28453544 -0.33543962 0.49825916 0.17521772 -0.116269045 0.36511308 -1.3408426 -1.138602 0.14022906 -0.8246155 -0.9880354 0.8059376 0.2563382 -1.484076 -0.75690347 0.5401781 -0.09203175 1.1995443 1.0675727 0.3451699 0.7150301 0.15867695 -0.54722035 0.09952476 -0.55741084 -0.019281536 0.1783236 -0.60736346 0.26007876 0.048354592 -0.83354527 0.030376464 -0.34583348 0.98143077 -0.13101232 -0.43925008 0.7621688 0.49397415 0.40273526 0.6057319 -0.7914095 0.7318888 0.7005495 -0.08280485 -0.78730285 -0.15449283 -0.6592781 -0.9499412 0.27822033 1.2977492 -0.890548 -0.9612106 0.5527466 0.1299082 0.6153655 1.1349002 -0.7884708 0.7506088 -0.6014553 0.67644113 0.032456458 0.07827837 0.6301267 0.18343218 -0.38428986	Dioxo(sulfanyl)molybdenum is a molybdenum coordination entity consisting of a cntral molybdenum in the +5 oxidation state coordinated to two oxygens and one sulfanyl group.
12898	-2.196414 3.3479064 -4.546602 0.27131438 -1.0468916 -2.0270503 -2.4981766 1.4011735 -5.5718627 3.983584 6.946452 -3.649139 1.7410145 4.382367 4.0987225 -1.8569937 2.1998703 -2.012352 -10.276081 5.64851 -7.7788296 -2.3701472 0.9498644 -4.5317454 -2.101464 1.2703143 -1.7137308 5.75337 0.8350042 -7.0624437 -2.701887 0.7536651 1.6228405 8.685528 2.5891833 3.714175 1.6155825 3.5377538 1.35913 -1.1489427 -2.4997284 -0.8938984 3.5320354 -3.3601043 -3.4712343 -0.8116652 7.39921 -6.9139185 -1.7684748 1.4297366 5.2051997 -0.19952025 5.9518275 1.7694403 1.6707716 4.39404 -2.5134277 -4.4044333 -4.5491934 -1.1967825 -0.18898188 1.1054504 1.319448 4.6584067 -5.234483 3.485929 1.1808082 -0.12628783 -0.7175444 0.93595517 -0.34849697 2.9079146 -1.8809102 0.34010094 -2.5008285 -0.98009706 -1.1372116 3.4431376 7.693491 4.4957957 2.645439 -1.0123252 1.3624159 0.6496316 1.340186 -2.3392887 1.1571761 0.77731776 5.8319855 -0.21541077 -1.6426711 -4.6676235 -0.9209027 1.2853528 -1.047173 3.046932 2.3856356 -1.436172 -1.9310862 1.2161056 -0.6064427 -2.94644 -1.6865108 0.50934744 0.82422805 1.3049073 -0.49276704 -1.3675988 0.17296396 3.5140724 -6.9854755 -1.6480225 -3.4912984 -4.8186812 -0.37095588 0.27686292 1.3228949 2.826466 -2.5218005 4.1668563 1.9537787 -2.7762885 -3.591945 -2.3700442 2.934193 -5.797409 6.308221 3.6959097 1.0632749 3.7018626 6.98549 -3.331567 -9.023638 5.525827 3.5052135 2.612487 1.8691156 -4.2591343 2.0288363 0.8720771 -2.0748236 2.0029054 0.1767731 1.4711646 7.7612123 -5.666092 -2.4822226 4.399311 -3.8143802 0.33684492 4.620013 -6.59464 -5.431342 2.6813066 -1.2625982 -2.331621 2.3490582 -0.55430824 -1.1332512 -4.434327 0.85345024 -0.7105559 -6.726964 1.8463134 0.26441395 -3.822034 9.875531 5.8976636 -3.8860724 -0.108996436 0.62197596 -0.025390841 5.4884343 1.5468014 4.8738875 -5.261424 6.0472364 0.4473528 -4.0437856 0.767968 5.3900175 2.74643 -3.5681086 -1.0032176 2.617549 2.1272974 -7.407938 4.6956367 -0.40218505 -0.165197 7.59904 2.703453 1.6789867 -2.0951371 0.02896306 -2.9134188 3.5588725 -2.2743392 -0.6870287 2.007869 2.0373895 -7.325077 3.5414233 1.6822007 1.6943859 2.0095549 -0.88914484 -1.9817173 3.09042 3.0324814 -2.944371 6.934118 4.2202573 2.2438486 6.822097 2.4624195 -2.4073932 4.9511433 -2.0351949 0.93072915 2.177935 -8.024253 -4.7206936 -1.443461 -4.580699 -2.0481756 3.3394961 -3.226964 2.5308814 -1.0888624 5.271271 10.334683 1.9381677 -0.43228656 0.23822266 2.779934 -2.8530648 1.3772044 -0.17823707 0.3278523 0.5793037 -3.157969 -1.7867534 2.5977042 -5.749206 -1.4719946 5.5352507 0.18237586 -7.7120404 -0.56397885 0.86815125 3.7143192 7.466943 2.0061624 -4.066129 0.12567592 2.3551147 -2.5182638 0.8725539 -3.8636944 0.36998922 1.8533868 -2.7833877 1.7567353 -3.0653436 -2.0903964 1.5270869 -0.11753327 2.5106525 5.5731654 -0.3781499 -2.0528297 2.393024 5.6541862 9.741407 -7.9121594 1.0415239 4.622319 1.5791864 -3.973611 -8.116059 -5.0304637 -5.4607253 7.06964 3.566774 -1.9253657 3.1179862 -1.9892926 2.5711436 2.569478 3.8279283 -0.09984201 4.610173 -4.1384983 2.6550257 -4.020619 1.8871882 7.021537 3.317465 0.24417783	Tolylfluanid is a member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. A fungicide first marketed in 1971 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as a genotoxin and an antifungal agrochemical. It is an organofluorine compound, an organochlorine compound, a member of sulfamides and a phenylsulfamide fungicide. It derives from a sulfamide.
53239772	5.9480367 4.4545054 -1.9310148 -3.8547206 -6.625791 -2.1979034 -4.088373 -1.2096205 1.7433941 9.740375 11.181138 -8.687564 -2.0206492 12.084708 4.6596475 -1.9540966 15.01375 -3.5887952 -10.476048 2.1168015 -2.8806305 -12.207145 -8.005153 -1.0832282 -9.870824 2.174618 -0.14631075 19.523233 -0.37207922 -8.482635 2.1218083 3.0382297 -1.167241 6.4651084 13.358684 0.31260955 -1.1266991 4.9497323 -3.7470062 -0.8028234 -4.714116 3.8176126 14.162526 -6.3610744 -4.5937195 -0.5446352 2.0190172 -0.68983716 -1.5105349 5.5496063 7.0436745 -7.471452 6.264199 2.9157386 3.3611665 9.510279 -0.8184477 6.6912875 -1.8717153 -3.4551048 8.590386 -9.042819 -1.7644299 15.545519 -6.0388427 -2.4238415 4.0834255 2.7485416 4.1806664 -4.4519386 -6.0703936 2.2298906 -11.04679 -1.5089478 4.6318216 -4.649892 -1.2078434 11.829399 5.2974086 2.1469312 -4.6193886 -1.3845477 -2.8164907 9.457786 4.1518507 -6.0694814 3.9526432 -7.461123 12.327858 -3.8151407 4.9601574 -2.1888728 -2.09154 2.4179835 -0.5929198 5.3163967 1.3807156 4.3279657 -4.2602377 -4.1623073 3.0742233 -11.793297 -7.322633 1.4580306 4.997534 7.7331953 -7.7573724 -9.25704 -3.2806234 10.225722 -9.279916 6.855917 1.0163329 -2.1185787 5.6420665 -7.3780985 -1.0469116 -0.90595996 6.8884373 12.489368 4.264642 5.467114 -0.09084162 -0.93045944 9.402167 -14.920917 11.498023 4.9652953 -4.708479 10.1533 2.7729607 1.0798593 -12.51074 3.7937357 9.80611 4.221976 3.5357282 4.58973 14.829451 9.987371 -9.187274 -0.070068255 0.33450812 7.144687 2.2646377 -12.197453 -8.193864 6.368149 -7.629777 -0.33253253 -7.7598195 -2.915798 -10.675589 6.059578 7.388775 -2.9173007 5.1518154 7.389234 12.025183 -6.646108 -8.2809105 3.5064166 -6.29462 -6.2882013 -13.157372 0.04223866 9.604064 4.921854 -7.7361937 -2.777965 2.5575917 9.225043 -0.5057551 2.773998 -5.182775 -5.1489186 0.022904634 10.133133 -3.629849 0.5942336 -4.248157 4.8474827 -9.432113 -0.3048678 7.368988 1.3881913 -7.722883 2.2347286 2.322764 2.576342 7.8943605 8.074456 5.880507 -8.402955 6.0629883 1.1877306 9.209633 -1.6331435 2.662352 5.4466686 4.191006 3.9430087 6.0029154 10.029508 3.521772 4.0280313 6.7210016 -1.9619336 2.513351 6.048361 -1.4523101 0.48646057 -6.7301974 -10.29534 4.8733897 1.5049809 1.393297 -2.8479369 2.6893544 3.5748422 7.0138044 -2.926155 -6.7711067 -0.12475371 -0.7014958 -6.674886 -3.553069 2.6720889 0.36429378 8.284154 -1.3821352 0.7242235 2.8325744 -5.1508074 2.9287155 3.5553465 3.8273273 -0.9861905 -4.2297654 -12.0205145 -5.957345 1.6721218 -5.3254695 2.0200946 -8.453266 -0.69507945 -0.8272959 7.217214 -5.4657764 -3.303234 1.5334738 1.127809 -1.773955 2.2270591 0.5770688 9.226991 6.106532 -4.2405114 1.6393332 -1.2463236 -9.190298 -0.05751863 -7.581988 0.19876619 -4.833993 -3.2314801 3.1077144 0.16343871 7.267247 -3.5103226 -1.3783768 -3.4551883 -2.7627213 11.900375 6.999416 0.035288334 -3.8002837 3.0145533 -1.6058798 -7.0327425 -14.941738 0.13345471 -0.5439439 -0.271204 -0.032926366 -6.6934886 -13.424731 0.028574154 12.988535 6.823801 7.4231524 -1.2259119 14.713372 4.0081987 -5.1469526 -15.295981 2.2345672 -2.0881233 2.423966 6.9852467	(17Z)-protosta-17(20),24-dien-3beta-ol is a 3beta-hydroxy steroid having an ent-dammarane skeleton with a double bond at C-24 and a Z-double bond at C-17(20). It has a role as a metabolite. It is a 3beta-hydroxy steroid, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a protostane.
25271803	-1.5344113 6.6270003 -3.0771248 -3.0779886 1.7020655 -4.245972 -8.352088 2.803955 -2.7529147 3.5130644 6.514569 -3.741615 -0.664977 7.801881 0.8629265 -1.0497738 5.2232924 -1.8363976 -9.32081 5.355194 -9.4534855 -2.238609 1.2157012 -6.4435554 -2.6697402 -1.2286174 1.5434501 5.374008 0.5593692 -4.1043525 -2.6934915 0.41173947 4.1799755 5.8488555 -0.39223078 5.8059998 7.8639674 2.6733842 -0.5632494 0.8614864 -4.120067 0.99443233 1.6272587 -3.684536 -4.7678304 -2.7855263 7.533247 -4.53521 -0.7280557 1.7575011 7.439526 3.1576228 5.767257 2.6076567 -0.8953326 0.84720683 0.64772034 -6.0148873 -5.41269 -1.1187664 3.8442454 0.61798716 0.3577838 -0.30712634 -1.8738707 2.7201407 1.1969857 1.9797028 0.35740507 2.04117 -1.0308361 3.7266643 -2.8461354 -0.4316509 -4.529002 -0.7983841 -2.4380624 2.8150399 8.309679 3.7727337 4.706278 -3.6263373 1.4675298 0.21358456 0.3155733 -3.0543942 0.6192571 -0.6886624 6.723235 -0.33312854 -6.628448 -8.339258 1.1704593 1.6704551 -0.13259843 2.1553135 3.456279 -0.38511553 -6.6108193 2.0304563 -0.15756401 -3.857822 -1.9065995 -2.600825 -0.21030298 2.3345852 -0.08672057 -1.2871006 1.7086964 2.9172988 -5.278705 -2.5110362 -2.7740657 -3.5278103 2.0477564 -4.963844 -0.01700224 2.417356 1.3666315 4.3211813 5.3941593 -5.337106 -6.50874 -3.464024 5.580777 -5.9106565 9.367734 5.0824976 0.28645656 3.3670292 6.3780665 -1.3814086 -10.294342 5.2931747 6.8371296 4.833165 -1.9024982 -6.8782043 2.4530227 5.3557796 -0.327708 -0.143915 0.90443504 7.3781366 9.102265 -10.184872 -3.1754272 4.52063 -6.7588763 2.0872633 5.5788627 -6.5795484 -8.855527 3.8753185 -1.2524726 -3.81434 4.440462 1.741756 0.82531244 -6.199619 -0.422485 -1.1359416 -4.9368367 -1.227853 1.4378092 -4.736973 10.215441 1.9182855 -3.953054 -3.6435149 -2.3116236 -2.988051 9.540406 -1.082605 7.286506 -6.4497 5.480129 0.43577954 -2.8237927 1.3433884 10.482782 0.8811271 -2.307415 -1.7576501 5.7311273 0.054819584 -8.73041 3.0513353 0.85672456 1.7963985 12.201283 0.28118673 -1.1026831 -5.9298754 -4.17965 -2.889608 1.263934 -2.4740372 -1.9248091 0.75101215 1.023591 -5.495458 1.5322134 4.10888 -2.116143 3.2872446 -0.99323916 -3.405277 8.382341 4.4861565 -3.292518 7.652387 2.5400734 5.5355134 7.0868635 2.9533932 -4.048972 3.705615 -4.821887 -2.5280218 4.35311 -8.456743 -8.702501 -4.8995347 -7.075422 -0.66529536 6.663821 -2.59222 3.2283566 -3.5260022 1.7302073 13.213814 2.0710335 -3.9755878 -0.49649578 2.8795142 -2.237356 1.5887785 3.0955052 -0.40750253 1.7540709 -3.3737476 -3.606505 3.650478 0.16969684 -1.8279172 6.7449374 3.2803278 -6.807112 1.2941525 2.911721 7.741543 8.548277 -2.2276506 -8.474117 0.99705744 4.903071 -6.3645124 1.6580386 -6.023908 -1.9631264 -0.34893596 -4.5863986 2.951224 -7.056079 -1.7726824 -0.7653554 1.555697 1.6887381 3.5973783 4.2004457 0.084842026 6.680015 7.568838 13.160249 -7.2242956 4.6038303 3.989672 -0.64066494 -1.2910024 -8.684924 -4.362859 -7.1373444 6.17403 4.48594 -2.2836602 1.3084909 -4.97107 1.3514695 -1.0172013 6.0262117 3.4221425 6.204622 -4.011577 2.8489337 -7.127293 0.78326344 6.834897 0.9942168 3.5577216	Flunixin(1-) is a monocarboxylic acid anion that is the conjugate base of flunixin, obtained by deprotonation of the carboxy group. It is a conjugate base of a flunixin.
162412	-0.031903874 3.0164793 -3.8733118 -1.3731247 -0.1626184 -7.301904 -6.4183683 2.4472363 -1.0736046 4.1940875 7.215257 -7.663596 -0.13884093 11.601276 7.271906 -1.0422453 7.275487 0.91364765 -11.0077915 3.933357 -3.7641075 -7.9492927 -2.5332532 -3.2370036 1.0900307 0.89334464 -1.9730101 11.29888 -0.41933537 -3.7626512 2.000177 -2.9157305 4.5801144 5.352851 2.1611207 2.133815 0.53326076 3.0368502 -1.6445951 -4.931783 -3.2569113 3.1346526 5.2913127 -7.8997064 1.5944409 -5.1130605 7.2144184 -4.1176305 0.41140363 6.237498 5.8084292 -2.7836146 6.126824 4.131285 -2.0925565 5.2211037 -6.379701 -2.0955834 -3.3395839 -1.2856168 2.0751865 -3.049055 -4.140056 3.145107 -0.80896765 -3.4121199 2.9942682 3.4642532 -1.6034193 2.057836 -0.80995876 -0.5910975 -1.1875288 0.24489367 1.2295284 -4.6107497 -4.824449 9.822901 8.080937 5.2996507 2.0351813 -3.3152368 -0.706416 2.0463293 0.99837047 -4.2384624 0.91986084 -6.530286 9.993755 -4.040746 1.0556854 -5.974992 -2.042022 -2.2002282 0.65848494 3.3335402 -0.38772237 2.1522253 -6.9349766 -2.5500937 -0.7844852 -10.000011 -7.8572435 -2.6749089 7.9986 4.2707186 -1.7019461 -5.997765 1.2540715 1.6887211 -5.1817436 -1.8352779 -1.1797192 -1.7495081 9.234572 -4.8708715 1.973427 -1.7399149 4.323738 7.813461 3.101246 1.2345431 -3.6507971 -0.5109119 10.645909 -9.518618 6.155275 5.877639 -3.9878194 4.409041 1.9377286 1.9255115 -8.35918 -0.11090488 10.085791 6.9115815 -0.35869643 -1.4694005 2.6110926 7.8598948 -2.6230435 -1.3915856 -0.26554868 5.115653 6.362146 -6.1184745 -3.223949 -0.28641835 -7.605851 0.1774598 4.6750417 -5.192388 -12.584359 2.3214922 -2.32053 0.14320318 5.524342 -0.035281703 0.13036948 -7.2915783 -2.7931736 -0.088679105 -1.338696 -4.6283016 4.023016 -1.9243954 10.84068 5.1062593 -4.7365136 -6.8823514 -1.0525992 4.0688663 5.3747015 -2.3047326 0.29210216 -2.9816763 1.603521 1.743519 -4.8234687 4.3662324 3.4908547 0.34732652 -9.355912 -3.6462245 4.994165 -0.6407446 -7.6148286 2.7879622 0.029914483 2.9444258 5.979526 -1.8383509 -0.3987109 -0.2518951 -4.4740977 -1.7185856 6.9044 -1.5657641 -0.017537646 0.1263286 3.400672 -7.5175714 2.7900066 4.571184 1.0879344 0.63341737 0.3516157 -2.7407408 4.2953315 2.0165708 -2.3665884 6.495682 0.39502412 -4.2326117 5.4323573 1.5159833 -0.4846229 1.9523176 -2.6536689 -3.157054 5.875321 -9.990453 -6.5039916 -3.1946497 -4.2711186 -2.9601023 5.1057625 -2.355899 2.4848495 -2.1952422 5.0061526 8.07464 4.5873184 -2.658885 -1.9307423 1.7059872 -2.1988704 1.6107273 -2.295468 -6.9570913 -0.6827734 -6.045142 -6.726158 2.0838716 -1.7848232 -2.9563682 3.595938 1.2394348 -4.783049 -1.2510344 1.6667975 7.6907697 3.146687 1.6355042 -3.3717864 0.4738987 5.39606 -5.274247 -0.19746584 -6.4706635 -2.756061 -4.1811266 -5.8037114 3.9221616 -9.856428 -2.5458715 -1.0230659 0.17605688 2.036521 4.271648 3.5641227 -3.8408697 -1.2086644 10.709516 10.471304 -5.142408 4.274118 7.571713 -0.58844566 -2.0649574 -11.598434 -6.6869726 -5.0540657 8.622464 4.984909 -5.7416806 -1.2319955 0.040743224 9.037519 2.6578436 1.812939 1.1163123 9.810345 -1.1120905 0.4963944 -7.1719437 4.212754 -3.545659 2.1017148 6.012344	(-)-phaseollinisoflavan is a member of the class of hydroxyisoflavans that is (3R)-3,4-dihydro-2H,2'H-3,6'-bichromene substituted by two methyl groups at positions 2' and 2' and hydroxy groups at positions 5' and 7 respectively. It has a role as a plant metabolite.
822306	1.3225164 7.9956884 -5.1332874 -4.5369678 0.53244483 -4.081792 -9.327672 4.7656 -5.7240386 4.989018 7.057837 -8.216129 0.0015897155 12.887541 3.9182649 -3.4707243 4.7894263 0.7661487 -9.056342 5.975645 -6.030078 0.59687763 -3.4583616 -6.5179186 -1.5593795 -0.95284224 -2.0024207 9.606815 -1.6699895 -6.152934 0.94121075 2.4103348 1.3065188 6.4703536 3.5709288 2.295496 2.7714844 2.9022543 0.3785045 -3.4293354 -2.8249676 3.7139366 4.2430186 -3.3998451 -2.6507497 -1.6176465 9.862127 -6.261636 0.6017876 2.7469194 6.740931 -2.1392307 3.3375738 2.1361516 -2.6960356 0.08018884 -2.6234832 -4.877853 -7.3312745 -0.5564945 0.40661448 -0.60095805 -1.0740125 5.1888266 -3.1456532 1.6755996 -3.155221 0.122852266 -2.1784801 2.8794641 -2.0136619 1.1578534 -3.7913857 -0.74485606 -1.3134743 -1.0248644 -2.571228 9.4244795 8.366227 7.4120736 0.87429184 -4.134281 2.128567 2.27665 -1.3151712 -1.905951 3.672345 -3.0535138 9.567705 -5.8009515 -2.3759737 -8.6205435 -1.6173867 -0.37524444 -0.4852425 4.176979 -2.999721 -0.5086099 -5.245418 1.3448503 -3.6490095 -8.112766 -6.378938 -1.1031017 5.0234513 2.0793507 -0.19615375 -5.1501036 -1.6375227 3.797424 -4.5997806 -2.6114318 -4.8377824 -5.0402956 10.553984 -6.4257884 4.2164207 3.2672017 2.6286402 7.7171254 1.9240869 -1.2761998 -5.9641795 0.72640145 10.362076 -8.185105 8.838125 6.8359156 0.41853255 3.8202226 7.012585 0.8642758 -13.137281 3.3809543 8.661467 3.6420364 0.018171176 -4.4006863 1.9788398 5.8865147 -4.169164 -0.5144577 -0.9310842 4.731688 8.085981 -3.775403 -3.6489165 4.6753736 -8.790638 2.520288 8.9656925 -6.0015388 -13.40389 2.4669783 -3.2050383 -3.4120524 2.405469 1.4915199 2.3553512 -9.991636 -0.9360425 -2.0869455 -9.918527 -2.748812 2.1833234 -5.755283 12.470382 5.6162767 -1.4872286 -2.3566942 -0.9221976 -3.3636336 8.288724 0.019562922 3.5323908 -3.954304 2.0930388 0.901172 -5.917402 2.430317 8.018628 0.7588198 -3.684875 -1.3138651 5.371382 -1.4477733 -6.096286 5.257761 -3.4217162 0.5096084 11.21613 -2.4614315 -0.5977061 -3.739031 -4.1640043 -2.8643472 0.693321 -1.4390681 -0.38816026 1.3336403 7.096162 -9.205613 1.2017806 1.7160568 2.3285453 5.499352 1.7244276 -2.3020859 7.041521 5.246645 -0.83049816 8.80308 4.013131 5.9273844 6.9552827 4.6237516 0.19838452 2.8995426 -4.6282487 -2.0642805 4.6330314 -15.471875 -6.866753 -5.87882 -7.551219 -1.0139303 7.2871656 -6.517262 1.7100712 -2.838119 0.57184273 7.7356734 3.7012987 -3.819886 -0.77763116 2.9951246 -3.0221245 1.0737083 3.501568 -1.1268113 -0.2738484 -8.435921 -6.0212045 0.7004147 -5.1906953 -2.6467464 4.51766 2.4164279 -6.093157 1.0727197 3.5328584 5.413305 8.056627 0.3474738 -4.547299 2.8622062 5.425408 -5.2690673 0.92235124 -9.552459 -2.4232898 -0.8230014 -9.728894 5.8785496 -8.702969 -0.28939056 -4.4284554 -0.21148479 2.3697646 8.223753 0.41653886 -1.451473 0.634174 8.444006 13.56119 -8.583388 2.604532 3.3174605 -1.7805115 -3.951868 -8.609771 -8.119706 -4.093544 8.457841 1.6900896 -4.4723806 3.9727755 -1.9812424 4.1935153 -1.3353089 0.06317665 -0.7028822 9.750343 -4.194335 1.3992345 -7.8311234 1.9303656 2.7403347 -1.1383241 4.1196246	N-methyl-2-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted by a 4-methylphenyl group and a methyl(1-methylpiperidin-4-yl)nitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, a tertiary amino compound, a member of piperidines and a member of toluenes.
6857649	0.90551776 2.8082623 -0.049028486 0.1641161 -1.0313169 -1.5330245 1.5799481 1.9771417 0.80634934 0.9868825 2.2634869 -0.8713309 -0.14255962 0.77758634 0.1848477 -1.2603121 0.21786898 -0.48987523 -3.0386734 2.2756894 -2.6349256 -2.1773694 -2.3766403 -0.22036599 -2.7201138 0.29313508 -0.74850094 0.964384 -0.58227277 -1.7200699 -1.4249704 -0.11359746 0.748549 1.442159 2.3164663 0.7494142 0.5830722 0.8696931 0.4728577 -0.16541167 -1.8346171 0.7236356 -0.61204183 -1.3570325 -1.9624752 1.3442477 2.0129197 -0.91290784 -1.3385557 -1.1922927 3.1627297 -0.82914376 1.0432063 0.9994027 2.390507 0.029115126 -0.467232 -0.98704624 -2.057451 -0.8828751 0.8045354 -0.42362094 0.7986374 1.58904 -0.82404655 1.3611268 0.6365078 0.05631169 1.0388776 -0.26115525 0.28579184 1.4585199 -2.5318563 0.518817 -0.06375977 0.21953848 -2.4022849 0.6917423 0.30535343 0.65710235 -0.3523264 -1.678053 -0.39745447 -0.4332943 -0.75125265 -0.40512037 1.692223 0.85963917 1.6406635 -0.26663983 -0.6219329 -0.67346436 0.7009138 -0.28289536 -1.6292694 0.6689114 3.3667965 -1.2519641 0.8228018 0.035459604 2.154185 0.9450595 -1.6780132 -0.6399569 -0.8330354 -1.1460304 0.42312258 -0.44142726 1.0671993 2.0449743 -2.004874 -0.68947 -0.24368641 0.61470956 1.2459443 1.2477255 -0.5469278 -1.6164869 1.2399236 0.19089684 1.3737042 -0.26774424 -4.2174196 0.089026265 0.04167287 -1.9115863 2.2066238 2.0261002 0.040610477 1.5533823 1.2594253 0.14720619 -2.1894565 1.2505987 2.556138 0.20358083 3.023677 -0.6536789 2.5640137 1.0966936 0.82190114 0.54780036 -0.56528556 1.4055656 3.1063619 -1.7682675 -0.5991006 3.2500916 -0.90785146 0.21873116 2.2324305 0.41499352 -2.7665374 -0.88551396 -0.09874624 1.6401758 2.121173 1.9987001 1.2624441 -0.85478485 -0.5349511 0.852761 -2.7377398 0.4376303 0.7277281 -2.5358489 3.1074762 0.8452811 -2.6500888 0.26690406 1.4001844 1.6259294 1.214914 -0.49619406 -0.041809097 -0.7234602 2.9081852 0.7732348 2.1555214 0.04320315 -0.9214407 0.2383876 -1.4415102 -0.52706563 0.06887007 0.44977677 -0.07548821 0.21115981 0.611468 -0.43465924 1.4037586 2.7043915 1.4182422 -0.43914223 -0.67204857 0.8763135 1.7357966 -0.24985291 -1.4409962 -0.33428943 -2.2410972 -1.2342045 2.433484 2.3948412 1.3588508 0.89956623 -0.16565844 0.21771108 1.4799312 2.6288087 0.022240963 0.2505524 -0.30863196 0.24862607 0.18385461 -0.23702271 -0.8197616 1.8631557 2.6920142 1.1675735 -0.5528806 -1.7195387 -0.3574123 1.3511158 -1.179422 -1.884926 -0.4243426 -0.4816218 -0.43563533 -0.5545594 0.2846143 2.121528 -0.064328074 0.7943005 -0.23680604 -0.7542886 0.94228727 -0.84105176 -0.24408813 -0.30950046 0.69845265 -0.90809435 -0.8306659 -0.7666426 1.2555184 -0.6781577 -0.08423786 0.1486025 -0.11389822 -0.6977625 0.556783 -0.21687627 1.3086451 0.6716754 0.46378595 1.3509881 -0.5198128 -1.6184787 -0.22007057 0.15804145 -0.1018845 0.22924733 -0.29535234 -0.06836516 1.4070035 -1.1898769 0.3349504 -0.61493474 0.94422793 -0.9841962 -0.047699362 1.5497521 1.6206063 -1.5654253 2.1591692 0.7771952 0.6126777 -1.8957059 0.12131123 0.29156214 1.5147377 -2.019606 -2.3177514 0.06313346 1.7952789 -2.1051106 0.11520639 -0.46800095 0.012122124 0.19897223 1.4231403 -1.1982381 0.8475222 -1.36724 0.9306941 -0.2557227 -1.2925363 1.3227632 0.9624836 0.72890663	(dioxido)hydroxidodioxidophosphate(.1-) is an inorganic radical anion, a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate acid of a (dioxido)trioxidophosphate(.2-).
188803	-1.855786 3.489788 -0.63755494 -6.519149 -1.8334115 -8.345101 1.3871229 3.2622495 -1.9948591 0.8577976 1.8767273 -5.6336894 -0.17022096 -2.9395146 -1.0705485 -3.8735416 1.0127554 -1.5008767 -6.4242926 4.1064262 -4.668003 -6.272212 -2.2025445 -6.229746 -2.3753886 0.6736903 4.603415 3.4233289 -3.1929953 -7.037402 -0.9216624 -3.3562036 1.6173228 6.5908346 2.1039407 5.621959 -0.830851 5.1956224 1.6134312 8.44832 -2.7436175 2.2788582 -0.8873138 -0.7158696 -8.485159 0.52870697 -0.22410426 3.1244555 -2.4694998 6.27882 4.862711 2.3865275 1.4033706 5.5074573 5.522133 0.0067368 2.5811098 1.9711634 0.5962544 -2.0974472 1.4082574 -4.153511 5.687667 4.102338 -6.6579223 4.235814 5.0679235 1.9616587 1.8852768 0.7086769 2.6787677 4.8100357 -6.6022215 0.6304517 -3.5785477 -1.7823613 -5.3848953 -0.558612 1.0663676 4.181394 -7.338275 -5.8024077 -2.7622402 5.1776624 5.021061 -4.6009192 -1.6567042 4.5032606 4.013519 0.54873914 -1.0054998 1.3119497 -0.07524221 5.765413 -0.54148054 0.9926676 1.8046501 -2.2506306 -3.5440044 -0.08128147 2.3000782 0.5812658 -5.0028906 -5.3045144 -1.479463 -2.0717955 -5.044318 0.12384431 -0.7091106 5.4278617 -5.0188932 -2.4069362 -5.4350004 0.7224241 0.18077816 -2.6886632 2.0416381 5.7580566 1.4965103 5.5420327 1.9977506 0.26506045 -3.4190953 -2.3690662 2.8339875 -4.990536 8.808536 8.960295 -2.8487995 2.3410444 6.689095 2.1030076 -6.643967 5.9348054 5.792604 -1.305072 -2.1992614 -0.61615777 14.089407 0.71962506 -1.5894765 -2.1934094 0.8249007 6.291384 8.655538 -10.547462 -2.5724761 4.508345 -4.696176 0.72923565 1.3410861 -1.2675802 -5.9869847 2.6350093 0.32868177 0.3713462 7.9474826 3.9898913 8.200272 -2.3073757 -10.990677 0.8327631 -2.8432183 -4.925599 1.0145763 -6.398381 10.438135 4.043753 -5.7747054 1.3062686 0.057465807 4.864394 3.6344962 2.1171048 -0.806893 -1.9881375 11.830768 9.448624 -7.51274 -8.965199 4.7631907 -3.4351852 -6.0359554 4.563433 4.885329 3.4207726 -4.2332497 1.2419763 3.3543322 4.61929 7.772254 6.288577 3.1838856 -3.5268738 -2.0559287 1.3674929 4.819514 3.1518312 2.2686384 -1.8898067 -6.455416 -1.9221299 1.4227998 6.0379505 -2.0754533 -2.4209554 5.084551 2.7664933 4.2667003 4.442645 1.4665492 1.1725584 0.87290376 -2.8103032 4.8885407 1.389023 -7.2982373 -2.29668 5.4528465 0.73087364 -0.42542386 5.5553703 -5.764206 5.0123267 -7.8318896 1.1846346 -2.3568504 5.6373315 -5.5747476 4.1281457 0.6641804 1.3396606 -7.101927 -2.8246524 1.8168095 2.5080886 4.221288 0.056937214 -4.00045 -0.046238303 3.0465477 1.4748055 -1.5462632 -0.92137706 2.4243276 -5.035204 -0.26886007 -0.7160698 -4.9809437 0.7713701 7.7355566 2.6057537 -1.993504 3.3750124 -2.6685724 -0.5361572 7.6523333 -2.6466389 1.2698518 -1.4863648 1.5615572 -6.8950834 -0.89894116 -0.7077241 -0.2878523 1.4245651 3.2725096 1.6306752 5.1613393 -4.8403225 -2.2562413 1.1662122 4.731911 6.022522 5.28781 0.2861709 -2.8996902 -0.5296749 -2.7895598 -0.94148874 -6.350855 2.4446445 2.8092093 0.9720758 5.090014 -1.3040946 0.9510693 0.595015 4.1787887 -1.1646649 10.211154 -3.2667058 5.518674 -3.760918 -2.076722 -7.036682 0.6972405 -0.9457247 6.92102 3.3190408	Ac-Asp-Glu is a dipeptide composed of N-acetyl-L-aspartic acid and L-glutamic acid joined by a peptide linkage. It has a role as a human metabolite. It derives from a N-acetyl-L-aspartic acid and a L-glutamic acid. It is a conjugate acid of an Ac-Asp-Glu(3-).
17358	-0.24328768 1.8640704 -1.632836 1.9539158 0.24584466 1.1983185 -2.862789 -1.190959 -0.6324785 0.8965357 1.6948563 0.042445406 -1.5372087 2.7923534 -2.0404408 0.3559516 2.4392543 -2.5392263 -3.0091658 3.8339772 -5.3549714 0.4088514 0.6887635 0.08816446 -3.661457 0.3743607 0.12043142 0.31137952 3.0193496 -0.39330715 -2.5608113 1.7182986 1.6148561 4.2550926 -0.24520922 -0.9135098 4.898216 0.33877835 -0.5202377 -2.1544757 -1.487764 -0.110466614 0.55063176 -0.96156 -2.9050064 -0.69473165 1.0486807 -2.1234252 -0.04188007 -1.9874327 1.6795042 2.5043728 0.6390275 -0.77018344 -0.55160064 2.5996242 1.147151 -2.5470552 -1.0122155 -1.4471073 2.699255 0.6943214 0.52671456 -0.24732475 0.34756613 1.1551933 1.2397523 0.05959969 2.3984823 1.0855013 -2.534267 2.7753928 -0.42650706 0.25933307 -1.5364492 -2.2319796 2.1840007 1.1102536 2.6574066 -1.1313424 2.8915198 -0.70250165 -0.8988266 0.11115606 1.4808676 -3.6791792 1.2660064 1.1942368 4.605688 -0.17546056 -3.406117 -5.096582 1.5943267 -0.9936316 -1.1584257 0.8105881 3.2610092 -1.8733311 -1.5385852 2.1048117 3.1929417 -0.39265117 1.329324 -0.53953165 -1.6668714 2.5150719 0.4873797 2.9782577 -0.66060793 3.1254425 -2.4604847 1.6823881 1.8179277 -0.92811054 -2.1551073 -1.3335524 -3.7276988 0.3251761 0.14115725 -0.24044213 2.2447782 -2.5055246 -2.6543097 -0.2894598 -1.2497635 -1.1768452 2.530534 2.3889897 0.44727445 1.5906279 2.4473712 -2.0935662 -4.1532817 1.157087 3.2704625 1.6245409 0.98711133 -1.836637 -0.2144714 -1.208174 0.60649896 3.589988 2.1733022 2.933269 2.533274 -4.594278 -2.6999092 2.4570973 -0.56446826 0.47587892 -0.9475946 -3.4413023 0.31644621 2.732557 -1.7920917 -0.7150665 3.0353916 3.7972474 -1.0014913 -0.52886534 1.0338322 -0.87505776 0.39895746 1.5078951 -2.4304254 -2.4503126 4.263679 -1.985598 -1.8593258 0.5554116 -1.7088796 -1.1127942 4.0333753 0.6560392 3.2880366 -3.6397123 4.1422615 -0.8554874 0.038401574 0.8276186 2.5377347 2.9561787 -0.9050826 -1.6247472 3.4908264 1.9402388 -4.8881626 1.0448568 3.7676826 2.02051 5.19074 2.893557 -0.528613 -4.817009 1.4731681 -1.8768972 2.9278643 -0.7825007 -1.1375972 3.5319295 1.4908303 1.4368901 0.5608363 0.6132123 -0.015083566 0.32425672 -2.4952433 -0.6235211 2.3196168 1.9860197 -2.1021397 2.6183238 1.4498705 1.5233082 4.2972608 1.45747 -2.801872 2.9328752 -3.9354546 0.27638954 2.2866218 -3.420686 -0.8905589 -3.1120086 -2.0827656 -1.5176257 -0.6336558 0.1921593 2.423464 1.4342145 2.8878584 6.5476065 1.6427726 -1.4070138 1.083761 2.1940584 -2.383912 3.1079862 0.5849826 -1.5323871 0.39226127 -0.588761 -1.3888717 4.8692675 -1.759211 -0.959803 2.4584095 1.8199097 -4.6740427 -1.8635725 -0.28667837 2.4041119 5.139628 1.1587611 -2.8424037 1.4553459 0.8063626 -1.5208558 1.6038194 -1.09925 -2.0600295 1.3174106 -0.7173153 1.0295182 -1.605911 -2.9149883 0.5305761 -1.0626161 0.5788625 -1.349747 1.8215287 0.5641135 1.2991112 -0.11057252 5.975962 -2.8140106 0.53853893 0.71787834 -0.22940823 -1.687002 -2.779175 0.82132554 -3.245545 2.945909 1.9428672 -0.13959453 -2.6938334 -1.8036815 -1.5617405 2.0442119 2.419641 0.71305317 2.4687643 -0.7932161 1.6169167 -3.2253938 0.029508729 4.3883038 0.95273435 1.5826339	Sulfur hexafluoride is a sulfur coordination entity consisting of six fluorine atoms attached to a central sulfur atom. It is the most potent greenhouse gas currently known, with a global warming potential of 23,900 times that of CO2 over a 100 year period (SF6 has an estimated lifetime in the atmosphere of between 800 and 3,000 years). It has a role as an ultrasound contrast agent and a member of greenhouse gas.
11762505	-3.8423498 2.9910188 -2.734016 -2.5124788 -4.2094183 -10.817457 -6.905397 -1.7122484 4.3315535 2.6375723 10.8635 -11.234906 -1.6475551 17.425428 9.22765 -0.16732945 10.651917 -0.3059937 -19.275091 7.1631746 0.22212246 -12.177777 -1.6175681 -2.4323864 -4.1577263 -0.023025587 -2.6067133 15.542023 -0.42251745 -5.5556984 5.17895 -4.677867 5.2654724 9.238391 5.881288 2.7599373 -1.943715 5.919299 -1.6222736 -6.534248 -4.3613076 6.26742 1.7083113 -11.4398155 4.734105 -9.526458 6.7641773 -6.3669124 3.404452 9.339497 7.711458 -7.0836806 7.457647 4.668669 1.7195969 8.094113 -9.7713585 0.63814753 -5.178833 -3.5704002 1.3004111 -5.5071745 -6.8933115 11.590817 -1.2481997 -7.7283792 6.7421765 6.4195 0.51280093 2.3914695 -0.34359384 -3.256853 -3.6452432 2.3554916 1.4525788 -4.738976 -10.47901 17.275698 9.961828 10.403005 -1.1070241 -4.587794 -0.48673037 3.2683322 2.1117003 -4.491904 -1.1994855 -7.836561 16.038239 -5.1209435 -1.3386232 -3.439631 -1.035903 -1.2506951 1.0249968 5.5183473 3.7381303 4.487676 -2.7922697 -2.9478974 2.72241 -13.955306 -11.771008 -2.1714804 8.483562 6.6782627 0.21931598 -10.730127 1.2569445 3.4766977 -6.1087036 1.2609062 -2.3839626 -2.2099807 14.231711 -4.789349 -0.2485223 -2.489826 5.5700994 8.796711 6.5133066 1.8133044 -5.0159955 -0.3728773 10.809376 -16.209404 10.4349 5.2444882 -8.9913225 7.029493 1.056047 1.6938785 -12.613939 3.6339762 17.352604 9.183296 1.991211 0.12628561 7.7760615 13.219626 -5.51252 -2.370837 -4.696376 1.9614999 10.225274 -10.246239 -5.6962357 2.5289474 -9.874241 -0.50286907 5.5869637 -1.7696875 -18.827393 5.4859486 -1.9336295 4.242775 9.996702 1.983221 3.240828 -9.795521 -8.085366 1.1176339 -1.7536108 -4.755201 7.513116 -2.922243 17.971865 9.382371 -9.269467 -7.755709 3.3284144 8.53627 6.908358 -2.7137032 -1.6471814 -2.4424353 4.333593 6.499433 -4.167034 4.883316 -2.055382 -0.2560138 -12.863262 -5.449612 4.64716 -3.0032516 -8.555034 5.805064 3.0862808 2.6976936 3.1722279 -0.73459846 0.95946515 0.9627869 -2.0836723 -0.83249503 8.152566 -5.6900115 1.2083286 1.194332 3.8381493 -5.2655487 3.2800734 9.737973 2.0159214 -0.5001201 0.2950749 -2.4264185 5.1414495 5.0755606 -1.6489449 4.643963 -2.359769 -8.376701 3.1336632 2.174802 0.97614956 6.3429804 -0.15774342 -1.0714077 6.9815116 -11.965341 -5.909269 1.2136273 -5.911084 -7.2094173 4.747572 -2.8196523 4.04816 -2.6861026 7.794873 9.842624 4.4558077 -2.9542947 -2.0288472 0.7918659 -1.2246665 1.4432844 -5.5930843 -7.766076 -1.2454852 -6.3505793 -9.770947 1.1645874 1.2787269 -3.4679549 2.9563153 0.09728935 -4.7765317 -4.440016 2.1263163 7.2916627 3.331748 3.688431 -2.8039389 2.6744862 2.7351832 -6.715099 0.86639154 -4.8762274 -4.765549 -7.5911617 -5.4373617 4.2161164 -7.0970473 -0.5570736 -0.8615382 1.7277094 1.4006062 3.2309434 5.0708594 -8.556549 -0.012573756 12.401298 13.005609 -1.9116261 4.8543954 8.626135 1.4975331 -1.3537055 -16.742367 -6.471436 -8.371956 11.015564 8.099991 -7.955827 -1.9298997 -0.100501195 12.093469 2.0840693 1.9454608 -1.4321755 16.39624 -2.2357023 0.99777913 -11.377631 2.2859554 -4.7489123 4.8535676 10.813753	4',5'-dihydro-11,5'-dihydroxy-4'-methoxytephrosin is a member of the class of rotenones that is 4',5'-dihydrotephrosin substituted by hydroxy groups at positions 11 and 5' and a methoxy group at position 4'. It is isolated from the stems of Tephrosia toxicaria and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heteropentacyclic compound, an aromatic ether, a cyclic ketone, a tertiary alcohol, a secondary alcohol, a member of rotenones and a tertiary alpha-hydroxy ketone. It derives from a tephrosin.
24891645	-3.930251 8.71002 -3.8577805 -7.090275 5.41517 -8.572693 -11.296919 6.217881 -5.518254 5.0070066 8.702117 -9.022954 2.4030883 8.867531 6.6331997 -3.4173806 1.5544685 1.8701532 -12.264777 6.3699217 -8.73241 -2.468816 -0.97306824 -10.391069 -1.089473 0.5119302 -0.93280876 10.265228 -4.88739 -7.036787 0.22772259 -0.68524206 4.562694 6.680682 -0.20330921 7.272034 3.956497 5.2734075 1.4353577 0.46807078 -3.5961487 4.577109 1.3886685 -4.172126 -3.4253438 -5.4404263 11.927858 -6.424 -1.8186636 5.979666 9.45864 0.6090665 6.678303 4.4854426 -0.646793 -2.210775 -2.9557486 -4.9682174 -7.184633 -1.475713 -0.3859954 -1.4072205 0.5348691 2.2546318 -1.9872751 1.1247866 -0.8113162 -0.9205549 -1.6987329 4.5282974 -0.03301944 2.4847467 -4.2164636 2.045052 -4.735579 2.707583 -7.9944596 7.315201 7.9877305 9.628594 1.6477287 -4.896222 3.2115011 -0.24039188 -2.8051903 -0.9180997 0.5321735 -2.220742 11.480865 -4.2718034 -6.0103273 -9.0924835 -0.8748668 2.0173447 2.2133617 0.43233627 0.70255035 -1.2754347 -7.287756 1.5637435 -4.635687 -3.8529272 -6.365259 -4.279675 4.4408603 0.6084666 0.08868979 -7.7858634 0.7301373 7.007167 -7.2963166 -5.6614766 -7.539678 -4.383021 10.279049 -5.8846807 6.1570163 4.8599505 2.0439568 9.17901 4.2024245 -3.8019419 -8.500841 -1.6250545 13.008093 -8.613541 11.617762 7.8978243 -0.16084027 3.634412 8.393549 1.9183805 -10.560403 4.2056036 9.413121 4.568603 -4.7850895 -8.294724 5.233373 8.360223 -1.6933241 -1.45243 -0.68199897 6.211443 11.21897 -11.580089 -3.0449572 4.0594726 -12.785337 2.811819 14.013157 -5.378844 -14.010647 2.954233 -3.7631922 -1.9248543 4.813473 1.1507146 3.8007064 -11.942761 -1.3594878 -2.6085825 -8.168714 -4.168524 9.926122 -6.9267282 13.290194 5.1598406 -4.950834 -3.5392122 -0.10332979 -4.5744286 9.739935 -2.1903667 5.053642 -6.337249 5.289333 -0.43541688 -6.984843 -1.6582441 9.959551 -1.2892253 -4.7338867 -1.705782 8.078864 1.6996669 -8.736631 4.9087124 -3.4600484 0.25659692 14.61257 -3.6570222 -2.2258072 -2.809055 -6.9892726 -4.5039206 1.9248922 -0.6415539 0.40177566 -3.5369205 2.2086182 -13.659114 2.005547 5.2310367 -1.1492351 5.417884 0.063579604 0.15011357 11.494764 6.2740774 -2.8816695 10.838131 5.6923285 4.96525 6.763997 5.9853816 -4.3654137 5.681159 -2.457146 -3.1408806 5.040562 -14.3421335 -12.76345 -4.2478547 -10.038056 2.7434168 10.681215 -5.128451 3.7131648 -4.7711306 -2.5827746 12.985421 1.1551982 -7.6986866 -2.6511588 3.9930017 -1.3759604 1.2639383 3.5174785 0.8811367 2.5442286 -6.9640007 -5.3611565 -0.86314845 -0.12018371 -3.4462647 8.794713 0.01589334 -6.504768 3.2754729 4.17127 6.5783067 10.005813 -1.5173378 -8.649004 1.2003484 6.7074556 -6.404042 0.2632806 -9.78241 -1.8773345 -3.748518 -8.358913 6.934429 -7.895383 -0.68706226 -4.3917837 2.39059 2.1181831 5.6513214 1.853164 -0.8929493 4.6187906 10.593188 17.494503 -8.5847 4.922292 4.69687 1.0280858 1.5046322 -8.297052 -10.32621 -4.264354 10.862539 6.679032 -4.175851 6.312336 -2.7122877 4.6483197 -4.666856 4.622804 2.1147077 8.082481 -4.446063 3.1385634 -6.3641853 2.0190177 2.930855 0.7074595 5.778613	N-(2-methoxyethyl)-4-{[6-(pyridin-4-yl)quinazolin-2-yl]amino}benzamide is a member of the class of quinazolines that is quinazoline which is substituted by a {4-[(2-methoxyethyl)carbamoyl]phenyl}nitrilo group and a pyridin-4-yl group at positions 2 and 6, respectively. It is a B-Raf and MKNK2 kinase inhibitor. It has a role as a B-Raf inhibitor, an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of quinazolines, a member of pyridines, a secondary amino compound, a member of benzamides and an ether.
5281814	-2.0523336 2.9112668 -3.1294165 -4.755694 -0.899157 -8.135054 -6.2275 4.1241555 -1.368613 2.8877969 7.720609 -8.548349 1.8228629 11.522604 7.6160035 -2.29101 6.460018 -0.22528327 -13.468263 1.9616787 -3.22209 -7.2996273 -1.1472691 -8.013048 2.109247 -2.660104 0.3894705 10.671735 -3.8191178 -3.0047295 -1.462233 -0.077325985 4.66705 2.0025835 2.4581969 4.819428 1.1646887 2.172362 1.1945801 -2.2569811 1.1593559 0.932641 0.10708755 -9.055584 1.1569138 -2.102337 8.426161 -4.144245 1.3105322 8.113177 7.385604 -0.5898186 4.7961 6.5621243 -1.091032 1.8240443 -7.400101 -6.782896 -4.329416 -2.0647054 -1.2667094 -2.947279 -1.6731765 2.8198628 -2.901183 1.4820459 1.9122024 1.6022612 -0.40417403 5.81197 3.8486505 -0.7632422 -2.6703453 1.354112 -2.85455 -4.5037293 -8.00239 10.404263 8.966457 5.981235 0.12838283 -4.73645 -0.33213878 0.26039064 0.9309568 -0.70470315 0.46495864 -3.3933477 9.461956 -3.9297624 -2.1142008 -6.9934273 1.0421112 -0.12007104 1.8241546 1.2037513 2.5043585 0.5418612 -4.9793086 -0.3946758 -1.0255355 -8.350442 -9.311634 -3.300022 5.987618 2.503187 -0.33846396 -4.4308696 3.246049 -2.400198 -4.8964834 -1.6946187 -4.9929075 -1.7743825 6.7407084 -6.598609 1.2530265 -0.9552719 3.601292 10.580221 4.82504 0.33813912 -2.507919 -1.7069052 8.011671 -8.380009 5.837801 6.7244463 -4.1032763 3.3399227 4.4442115 1.8783505 -9.280859 2.1604824 11.742646 4.879934 -2.6672738 -3.436772 6.682527 10.032511 -4.880808 -2.7875724 -2.711322 7.4399157 10.594468 -10.815547 -1.0489525 0.11871823 -9.510738 0.87607574 7.8473954 -3.6051698 -17.148285 4.143211 -2.561506 0.8623841 6.576801 3.5401144 2.1841204 -9.8056 -4.746301 1.5890429 -1.6104039 -6.0679727 8.793723 -3.0863504 10.987961 5.982469 -3.4757295 -4.527347 0.23934197 4.0103126 6.6363297 -1.2309439 -0.37727118 -2.2669234 6.338266 2.6294553 -5.232362 2.5454054 5.615892 -2.4421277 -10.909482 -4.134894 5.0133767 -1.7794155 -6.6582885 3.4309316 -1.0079781 1.2489357 6.1014404 0.66004235 1.690778 0.23338464 -6.3565965 -1.2609812 5.853809 -2.032599 -1.9835812 -0.83707416 1.5148106 -9.8974085 2.4851353 4.2778664 -1.1907349 0.11095393 0.05799845 -3.6101367 6.0980577 1.6539979 -3.5254447 7.5884295 0.89789 -1.740933 5.1870155 1.5048752 0.27359888 3.536221 -0.79345304 -4.3372726 1.3186741 -6.666799 -7.0303426 -1.4681811 -7.6035614 0.6702292 7.7814693 -2.8862479 2.3234706 -4.932492 3.6281724 8.737705 2.3408227 -3.3267617 -3.8064005 -0.5177264 -3.051776 -0.17631336 -0.16526967 -4.7543035 0.46707466 -5.1726236 -5.5026164 -0.52437437 1.0545841 -1.5483723 3.8325927 0.21563561 -3.619814 3.2739735 1.7488111 5.8643475 2.8188908 0.23078169 -3.7124836 -2.1942656 3.7176433 -7.12026 1.1815264 -7.0721154 -1.2570496 -7.634067 -6.396204 5.73688 -8.744394 2.0462954 -0.3559894 2.5951283 1.2566025 5.720597 3.1540885 -2.763929 0.36636204 11.801782 9.701949 -1.61632 4.1798186 6.375545 2.6630204 -0.6108323 -11.605358 -4.510355 -6.605482 6.6964355 5.6029124 -6.3789134 3.1293554 0.18915239 10.276731 3.3271701 2.255705 2.2681189 8.621569 -0.82598597 1.4008415 -6.2488794 3.313716 -1.1330699 2.2527075 4.402216	Wighteone is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 6. It has been isolated from Ficus mucuso. It has a role as a plant metabolite and an antifungal agent. It derives from an isoflavone.
53481705	6.6741104 10.422311 4.6458735 -11.842216 6.6339293 -8.5463505 -5.7711377 9.008853 -9.641634 8.326213 15.670461 -13.14921 4.6161485 1.1744702 -0.596866 -8.973024 -1.0178862 11.094785 -21.64981 0.7358594 -8.373409 -7.853501 -0.6578187 -20.47712 -9.577494 13.510614 -0.65149766 20.95118 -11.340396 -12.907126 0.51189023 -9.221935 -4.270194 10.195336 17.646156 12.255181 -6.6129255 27.407114 -3.6521065 10.074688 -4.3631334 -15.67317 -4.4482203 -7.0670195 -20.182285 3.2083862 0.7689589 2.7113492 -1.4640036 7.375018 16.100073 4.417116 13.745328 6.900407 10.640716 -15.261476 0.9556742 -2.4563496 -2.19626 -9.443816 -1.2796253 -19.308735 3.2457151 23.312288 9.754741 2.9826984 1.2302336 -5.245007 10.378404 -7.599593 0.64947104 -0.7457458 -10.383231 10.952784 -2.545766 5.2093916 -7.770156 12.790915 4.998988 5.4501214 -10.827326 -1.188641 0.8541627 11.960519 1.4985051 -0.7451555 7.9562936 6.595632 24.89793 -11.300476 1.5199479 9.636224 14.289538 -4.974208 -3.7743006 -0.2944503 6.8660364 -0.7824853 12.076514 12.932934 10.890717 8.682768 -8.025801 -1.6385193 -19.035538 8.305736 3.6496649 -3.364064 9.214428 20.383173 -12.533666 6.320255 -20.107178 -3.7058263 5.399377 5.8003616 -6.826241 6.8266044 11.422814 16.631441 25.058979 3.793177 -10.631589 0.59209406 9.935734 -37.60892 19.592014 25.12289 0.13518935 17.722357 21.362427 -14.856678 -9.338524 9.012896 14.721194 -2.6006591 8.87471 4.5831366 26.333652 3.6495936 -12.132001 2.9740696 1.1390605 7.858927 22.461002 -28.89042 -5.70427 23.40841 -18.389885 1.2267373 5.766964 0.5911143 -18.054811 4.143782 -9.2494135 8.691498 7.9518824 21.423428 30.086664 -3.5973759 -18.937263 8.2636385 -12.184925 -13.689167 17.528677 -0.41787383 9.151625 19.20427 -10.359168 15.02155 12.4862995 19.34331 -1.1260788 2.9669607 -4.216399 -1.4525276 29.930214 8.067864 -18.506786 -21.482086 1.7350259 4.9178805 -9.26066 -3.3821492 13.424883 8.407855 -6.221894 2.294563 8.167102 13.938093 6.403291 27.059269 -3.4074035 -3.1938043 0.4107921 2.566954 3.2597404 11.530044 7.6085525 4.4092584 -13.179198 -1.3649976 6.3695016 5.0003214 7.484814 -9.257433 0.7373307 -2.1250677 2.7815514 2.9715788 -10.4567175 -1.9037982 7.2695193 -16.867777 -1.93735 -1.3664181 -7.850137 -0.7168153 19.471598 -6.0625362 -6.5716166 13.013735 -10.601281 7.4185967 -32.720634 1.4565042 -11.523489 -1.2663598 -7.7530546 10.8226 5.624071 6.788495 -8.045962 -11.138622 4.801222 0.9149344 22.661695 -2.369409 -11.217312 -1.8083911 -1.5504425 -2.6594036 6.970318 -7.287301 6.8631706 6.4533305 2.3383365 -2.5556247 -5.523411 16.357347 9.354158 1.454705 1.45667 2.1148896 3.801455 -4.7955728 11.803418 -14.297481 -12.140525 -8.981282 6.524545 -10.014618 -2.2830255 -10.009146 15.781298 0.15528691 3.098607 -10.513925 13.856018 -6.7405243 -9.987056 -5.1419578 5.592677 2.5131714 5.2255664 23.758 -5.5329 -9.930737 13.640089 -8.121107 -6.37742 -1.9473443 -9.438702 -2.9784923 16.34135 8.355775 5.385972 -6.4727526 10.841076 9.492585 14.795306 6.533733 11.589499 -3.893034 11.663508 -11.990194 3.591303 5.233039 6.0915728 10.026158	1-[(9Z)-hexadecenyl]-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-32:2 in which the alkyl and acyl groups specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-hexadecenoyl respectively. It is a phosphatidylcholine O-32:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a palmitoleic acid.
9799888	0.35539708 9.520775 -2.912295 -6.7291737 3.8264732 -7.706397 -12.201912 4.202376 -8.029227 4.3493004 8.50017 -9.444134 3.0767846 8.6510515 3.718859 -3.3628852 -0.45649955 1.888347 -10.432209 4.5275807 -7.923788 -0.5744746 -1.2243935 -7.766676 -2.3257806 -0.13740087 -1.7171814 7.673861 -2.5419652 -6.876098 1.0483927 -0.99722713 1.4412451 4.8170357 2.275991 4.406123 3.039457 3.0991852 1.067271 -0.5757667 -3.905898 1.3763357 2.1182542 -2.415255 -4.7890453 -2.5659995 8.902443 -4.965743 -1.4891453 3.1623182 8.055439 1.725761 4.7044716 3.7886958 -2.6417131 -1.6830966 -1.1205868 -4.6608696 -7.38309 -2.2625968 -0.8786512 -3.4970238 2.4805064 5.904466 -1.6814454 2.282749 -0.978105 -0.83394563 -2.0828047 2.9909585 -2.3096397 3.1430168 -4.254537 -0.6337435 -3.934122 1.8628814 -5.3174777 6.861983 7.218137 7.358819 2.1509418 -2.1996493 3.5451846 3.792665 -3.0777364 -1.2649283 4.5056977 -1.2325414 11.5359745 -3.8319798 -3.5333314 -8.9781275 -1.52654 0.91254383 0.88214904 4.5874114 -0.6019273 0.7335595 -6.8745613 1.6873293 -2.1741717 -4.1857777 -6.0421047 -2.9467626 3.220335 0.2293026 0.10600023 -3.3608701 -0.44613326 5.919719 -5.3449802 -6.2904634 -8.127007 -5.74474 7.76263 -4.5404673 5.5394235 5.7478957 2.6187055 8.4406395 4.748109 -3.6993062 -8.615893 -0.17609854 11.666649 -7.424118 10.587798 8.558997 1.9509871 2.300963 7.408946 1.0353726 -10.596381 4.67047 8.70186 1.4865614 -2.7046256 -7.410869 3.8869655 3.9668367 -1.8506488 -0.693256 1.5684507 5.0817313 11.218615 -9.246455 -1.992257 5.3162055 -9.769825 2.2713563 9.293108 -5.2377806 -13.705771 2.6321428 -1.8461566 -3.8350725 3.7705355 2.3360705 2.8986955 -10.337926 0.84414196 -1.5021174 -9.426534 -4.541379 4.8124223 -5.4503565 13.935314 4.943304 -2.1486213 -2.9413958 -1.4308223 -2.469531 8.772789 -0.93500364 4.2203436 -4.635724 5.422653 -0.93928593 -6.9997454 -2.2762473 8.351067 0.0436042 -3.569511 -2.1207051 9.333039 0.6562389 -7.45532 3.7206948 -2.4701326 -0.460356 13.633003 -1.717253 -3.032881 -4.670159 -3.6291978 -4.883489 0.99163455 -1.3991072 -1.0797644 -2.4151978 5.9445148 -10.842261 2.9265966 3.3373938 1.0117123 3.5387197 1.2012415 -3.1021037 10.652608 4.3945856 -0.83503217 8.721373 5.8368974 8.0991535 5.4976397 6.404346 -2.3662815 4.5469728 -3.1174564 -3.4882724 4.352454 -14.738483 -9.035963 -4.763048 -11.247234 1.5074482 7.6589603 -5.494875 1.5927949 -2.5587118 -0.19938846 10.20576 1.9720651 -5.0734487 0.30574393 2.3964324 -1.4538808 1.5237653 2.508065 -0.27612036 1.0715898 -7.1216 -2.444597 -0.6981807 0.020858383 -0.52956545 4.524241 -0.5422968 -6.881819 3.0605311 2.6845381 8.049337 7.5586004 -1.4095361 -6.3614197 0.4098091 4.2178507 -4.0936546 0.04145655 -8.686553 -1.6641433 -1.1528151 -6.4364853 5.0966725 -5.3724966 -0.45297968 -3.8261108 2.5135636 3.1065378 6.139509 2.6287174 -1.7401404 1.5398712 6.3103657 14.14535 -7.7225556 4.84415 4.847832 0.76219267 -0.09330709 -5.6461744 -7.6343617 -3.3757586 10.55911 4.7295 -1.0937189 4.989038 -2.747188 2.512644 -3.418083 5.3335695 2.6385117 6.663757 -5.5781274 1.3307157 -7.049275 -0.12510519 4.0569477 -1.2017815 2.0384543	N-{4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine is a member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which one of the amino hydrogens is replaced by a 4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl group. It is a member of triazoles, a member of benzothiazoles, an aromatic amine and a secondary amino compound.
10017318	-2.367969 2.488198 0.10856892 -1.5860602 -4.091423 -6.3121862 -5.3276215 1.7642286 -1.149727 2.8062053 7.2735486 -6.611099 0.623749 10.127991 4.314366 -0.83027244 5.4980674 0.5431117 -12.659857 4.108139 -5.2735987 -5.059076 1.460468 -6.316503 -2.9861207 -0.47599494 -0.52491605 10.025326 -3.3910985 -3.0715938 1.1739899 -2.1515474 3.705863 5.8282948 1.866124 5.774891 2.364749 1.8038766 -1.331084 1.1034102 -1.2067926 1.6850507 -0.71780014 -6.696059 0.8415759 -2.7109537 7.493902 -3.0362601 0.35731488 5.511792 5.9131694 -0.18318525 4.096299 2.1508017 0.6310092 3.2536302 -1.4683044 -2.0190945 -2.352487 -2.1227064 -0.9060779 -4.438863 0.71458805 5.0587234 -0.14505333 -2.5442402 3.4035223 1.419337 0.8668446 1.8941813 0.8091192 3.1764295 -2.0104973 2.91492 -1.5155132 -0.26880074 -5.8072095 7.5321136 5.938171 6.0631313 -0.5819636 -2.3370812 2.408322 0.8785923 1.4798816 -3.2805212 1.5190059 -0.59344846 9.349898 -2.0160842 -2.314799 -6.604811 0.26821896 0.7723692 2.4450185 4.2664814 1.4756327 3.1539195 -2.1662438 1.0187043 -0.91346085 -3.9377537 -3.3613276 -3.379958 2.452191 0.7231252 -2.5681021 -0.7655324 3.3858256 2.5571444 -5.0818176 -4.9394927 -4.7795067 -2.3684723 4.743121 -1.7138804 -1.0568522 0.8443499 2.1908357 4.6393204 2.5214846 0.38895047 -3.7642999 -1.8288662 4.202453 -6.885553 5.301029 7.4001145 -3.7066486 4.167972 3.1752996 0.90869015 -7.1584644 0.8143449 7.4798293 1.8103373 -2.227954 -0.7769827 3.760356 4.474804 -5.4452925 -2.365121 -0.81177557 5.0944843 9.360109 -8.860595 -1.718967 1.680316 -5.356599 1.2142123 4.8918962 -3.428496 -12.470218 4.383859 -1.4801499 2.0823011 3.132373 1.85653 2.5189464 -6.0143933 -1.2277181 0.8621579 -2.954596 -4.835287 4.987549 -0.7886106 8.812844 5.121462 -2.3923023 -2.9075043 1.4501579 4.739282 3.6292362 -2.1468952 1.2560819 -2.3298929 6.953189 4.332812 -4.910168 -0.0819526 4.5909915 -2.6487708 -6.619088 -0.29784495 3.2400558 -0.4730359 -4.280645 3.0945742 1.0002509 1.4715375 3.8140311 -0.12340399 1.0854057 -1.8639822 -0.3210802 1.3270288 2.451595 -2.7166252 -1.4166024 -1.0163256 1.9366295 -3.4463682 2.8720737 2.110442 -0.28044006 1.7147956 -1.9302921 -2.2326047 5.0742035 1.570252 2.1679764 3.9863176 -0.08677384 1.8328173 2.2441437 3.3966484 -1.6044021 5.130667 0.47124007 -0.99981767 3.3557491 -7.160819 -3.9234607 -1.7448418 -7.110648 -1.9940954 4.3246255 0.04923144 1.463672 -2.0300841 3.414328 9.417547 1.8024452 -1.7521657 -0.6610317 -1.8243573 -0.5182628 1.9394892 -0.77832603 -3.4032433 0.63588965 -2.7532759 -1.8705093 -1.6165437 3.1717203 0.94224846 1.2504513 -0.24795493 -5.2235026 1.629523 2.4777052 6.7226543 5.3889227 1.815084 -4.8180223 -1.1368315 1.9762683 -2.902594 0.6214426 -2.585071 -0.54750276 -1.5626178 -3.05565 3.6402376 -4.607791 0.3055379 0.029838905 -0.68900454 2.805029 2.6554425 3.5143645 -3.9319417 -1.6196866 5.4699655 11.189828 -1.2233152 1.0831722 3.718838 0.7099411 -0.5919511 -8.508303 -3.9515262 -6.6653714 6.5411816 6.299849 -2.7146628 -0.11317527 -0.35630304 7.2594986 1.9647716 3.0830965 1.0504603 9.653444 -6.4736032 0.21688125 -6.1922975 -1.502362 1.837538 2.6239727 3.2912855	Angelitriol is a member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1,2,3-trihydroxy-3-methylbutyl group (the 1R,2S stereoisomer). Originally isolated from the roots of Angelica pubescens, angelitriol shows strong inhibitory effects on human platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a member of coumarins, an aromatic ether and a triol.
443023	-3.830154 3.606443 -1.416855 -1.2316934 -2.0378685 -9.998163 -8.917037 -3.653201 1.5316641 4.3931394 11.37411 -10.19768 0.016658664 17.897007 9.069452 3.7089612 7.614355 -0.77986586 -17.113857 10.591493 -2.6532753 -5.86883 -0.5157268 -7.1449914 -4.7574544 0.6702501 -2.6668282 15.463564 -0.27730563 -0.509303 7.739132 -2.5879133 6.736108 8.17104 4.366119 2.1198463 -0.9951286 3.9393883 -1.914568 -5.5104876 -4.1174927 5.9769626 -2.7534618 -7.7210746 6.8807206 -12.081483 9.627768 -8.747404 2.6898398 10.712417 7.684824 -6.986425 6.577361 3.5229006 3.0859013 4.330062 -6.790677 -0.4084642 -5.874351 -2.9823043 -4.5357056 -5.71612 -6.5119295 9.450214 2.1131027 -9.198047 4.837015 2.5546336 3.0879807 1.7410735 0.9003366 -0.5568712 -0.23493566 3.5654297 -0.33611304 -5.177664 -13.273347 15.2572365 10.194122 7.3060637 -2.3386996 -6.3877044 -1.6749167 -1.0910698 1.9915704 -4.261521 -3.957796 -6.795497 16.649277 -5.123403 -2.7901254 -6.3175793 1.3419065 -0.16964601 0.5521148 3.9478123 3.6552813 -0.08365412 -0.34401894 -2.5416684 2.7698472 -12.441246 -10.911556 -3.7089229 8.349329 5.5732102 -1.4751322 -11.539698 2.913542 2.518805 -6.067687 -1.1675639 -3.2881985 -0.6176704 13.406402 -5.071497 -0.6835437 -0.58871186 3.9687724 4.4159207 7.595707 1.9997792 -4.690778 -2.677943 11.696292 -15.239574 10.476332 7.0776954 -10.364441 4.8868747 0.5169357 1.2424648 -11.935743 2.9590738 12.744871 7.4492483 2.24624 -1.4750769 5.935891 10.972069 -5.358679 -1.7220318 -3.1782634 4.0525 9.57788 -10.115856 -2.1460114 2.7117057 -9.094649 3.5008073 7.238072 -2.0012765 -15.622719 4.0070066 -2.0956314 7.171628 10.818186 1.0181518 3.8201041 -9.542821 -10.919085 -0.50985855 -2.670434 -3.697041 9.5514965 -4.878518 13.695189 9.448881 -5.625735 -5.9742694 2.5144885 3.7367327 7.3544664 -3.693061 2.6180475 -2.1310046 4.8936367 6.6519313 -6.378594 3.252237 0.547083 1.0341617 -11.401098 -5.388213 6.846292 -3.7682004 -2.4309351 -0.11825896 2.24178 2.4844897 1.2029629 -2.6802735 3.7737055 1.2061123 -5.285395 1.3207445 3.797808 -5.290637 1.6481926 -1.0036451 5.26311 -3.4453783 5.630171 7.9485188 4.0619106 -0.30810884 -3.2878702 -0.638997 3.483174 5.1066365 -3.4537997 1.8192601 -2.384554 -5.736891 2.353436 3.6261692 2.9236717 5.683978 -0.15952405 -3.740178 7.373126 -11.513888 -6.7239633 2.3629556 -5.893791 -5.5821147 6.0105004 -2.0260577 -0.69245493 -5.005465 5.2579637 9.841068 1.1943963 -0.9238997 -1.968894 2.38984 -4.0203614 2.9528136 -2.8248568 -3.4594138 -0.29972583 -6.316564 -4.04689 -0.12162246 3.575386 -0.4926305 3.3978891 -0.8227961 -1.628578 -0.48792142 -0.456051 6.28392 6.114764 2.2250104 -4.1733317 0.49610278 1.4588281 -10.185275 -0.23552637 -2.0335817 -4.821057 -6.3025503 -4.23788 3.9007971 -7.6142335 -1.231426 -3.8274233 1.4920866 0.060125016 6.2415175 2.7176275 -6.7041845 1.0450661 8.56905 14.585078 -2.7535043 7.0284357 4.711203 3.8459055 1.2395554 -13.150962 -7.746233 -9.72256 9.185734 9.232236 -8.972021 1.8030543 -3.3703957 9.45322 -0.08003461 -0.24919513 -0.39976013 13.563208 -4.782897 4.2030888 -8.063208 -0.5878615 -5.465599 2.4123044 7.764759	(+)-syringaresinol is the (7alpha,7'alpha,8alpha,8'alpha)-stereoisomer of syringaresinol. It has a role as an antineoplastic agent. It is an enantiomer of a (-)-syringaresinol.
84672	0.1065308 7.773563 -8.409332 -1.861097 4.2647934 -7.108816 -10.291946 3.5273204 -10.859831 11.530258 11.073385 -10.57884 1.7047544 13.764858 11.779565 -5.5993876 1.2106566 -0.8328514 -15.2256155 4.629979 -6.9685197 -7.1902304 -1.0734086 -3.318943 1.9291189 1.5432901 -5.103564 9.506166 1.4335923 -15.084209 -0.09758199 -2.5163069 -0.21113378 5.6051054 3.439475 5.678463 -0.46978235 9.424232 2.1415524 -2.0650368 -2.982723 2.841466 3.1468024 -8.953619 -1.60114 -0.52778274 11.696506 -8.534314 -2.6413653 4.060744 12.0782 -4.3710365 11.1681 3.0642056 2.368769 -1.6657758 -2.84587 -8.407431 -7.1515403 -0.9282161 5.5079975 -3.6604629 -0.16315079 1.7882034 -3.1520934 5.114721 1.490602 -1.3218888 -3.8536353 0.08120635 -1.9214506 -0.844319 -5.9398265 3.4574468 -0.66432005 -2.4595175 -4.0966234 3.4014134 10.067089 6.050505 4.770158 -3.0549664 -0.7330539 2.1421645 1.5516455 -3.251358 5.3245745 -3.0764773 7.303874 -0.68994975 -0.6948318 -5.3796654 1.5462432 -2.7959037 2.3022308 3.4751012 1.2931385 -0.34041 -5.264784 -2.2554097 -6.803492 -7.0140743 -3.4620323 -1.0642987 2.5519753 2.6120486 0.5223663 -8.692274 2.3225312 4.8101544 -10.755333 -3.5770426 -10.39996 -4.031088 6.9822226 2.7019281 5.815121 4.546678 -1.9495652 7.3762245 6.1838446 -4.600796 -2.5632877 0.121392176 10.676951 -13.533941 8.269803 10.8600235 -0.0125872195 7.010809 9.925108 -1.1789697 -11.41158 1.7111669 2.442785 6.9202704 -0.8338901 -6.762892 1.3757442 3.9886928 -5.143897 0.94791687 1.0063399 1.6847357 11.262556 -5.2897925 0.91351336 0.2754479 -8.758625 1.4080415 9.828747 -12.748459 -17.346233 4.0499654 -5.3105164 -4.411548 1.1648712 -0.350169 3.5220325 -6.721092 1.4784627 1.2934157 -7.0503006 -2.652454 11.2567835 -2.8787537 9.256592 10.292437 -6.6797338 -0.8715393 5.0991793 4.2769637 6.706083 4.851435 7.429787 -4.9887466 10.098854 0.6250199 -10.356317 0.27120042 10.047356 4.017664 -8.19991 -8.464395 5.2295566 0.19198635 -17.79362 9.504311 -3.815604 1.2112067 11.211687 0.06352916 -1.6793296 -1.4153678 -4.2277145 -5.696249 6.498425 3.9073548 0.8138439 3.2805047 1.3969601 -15.563188 -0.36969292 0.19458506 2.9156938 3.3892195 2.6244361 -4.435328 6.9586453 3.8535168 -6.758852 14.371492 6.368808 0.042620406 7.6751437 2.4790502 -2.840553 7.948731 -0.66417253 -6.667105 3.1502538 -12.150158 -9.326974 -6.064536 -6.7769346 -0.031529233 9.333196 -4.8956194 6.7634444 -3.8845987 7.940572 14.717189 2.9423668 -6.892967 0.014233738 3.834795 -4.7917666 -0.6945538 0.8645679 -5.664813 -0.9825397 -3.6291296 -2.461714 2.2789917 -9.104478 -3.7032535 7.103076 2.0099087 -8.74265 2.5901358 1.1656334 10.137442 8.536336 2.8539715 -2.772987 0.34811407 5.703505 -0.1561299 -0.77145344 -12.093682 1.315623 -1.4627802 -9.216994 2.7263634 -6.9694605 0.63499534 -1.442081 -2.4670973 2.7644181 9.286542 0.15910414 -2.641974 1.636631 9.44759 12.425184 -10.737629 4.17306 10.838806 4.7193613 -4.1815147 -10.067747 -8.544694 -2.5454416 13.516471 5.3202386 -1.8710026 6.799939 -1.4944348 4.0281444 2.1672804 1.3463459 5.732867 7.93911 -4.6709375 4.2555556 -6.5087867 4.361973 5.486255 1.1995847 5.669906	Ethyl green(1+) is an iminium ion that forms the cationic portion of the histological dye 'ethyl green'. It is an iminium ion and a quaternary ammonium ion.
86289539	9.524958 21.940985 3.4225245 -6.807415 4.1464744 -24.134249 -6.2933574 14.674946 7.277126 15.351457 18.900711 -15.542804 -3.0446453 13.901701 5.398292 -10.718773 10.955734 -1.0678283 -33.376625 14.196412 -23.129993 -21.834646 -22.033651 -14.4767885 -19.088657 8.27164 3.6249294 23.091394 -7.451651 -17.448526 -1.4432039 -2.2704568 2.6744623 17.800953 22.466566 7.8653784 3.2570596 19.365488 -2.6620836 5.0675745 -16.139515 0.8815554 2.3491952 -9.497957 -17.860788 -0.2852983 10.00931 -2.0461922 -5.4969335 8.353154 24.16739 -2.9637005 15.140498 10.163678 18.084915 -0.8227612 2.9425197 -0.9518547 -10.428044 -10.952462 8.345921 -12.55973 6.2519026 14.588574 -4.5448346 -2.1522331 9.638841 5.590738 6.2332163 -0.13026753 -1.0234103 8.962239 -19.957848 4.661305 1.6877594 -1.4230496 -18.886349 11.884377 8.711293 8.692494 -9.102297 -14.0152645 -2.0191634 9.967873 3.6735606 -4.6713414 13.323514 6.767365 20.701458 -12.615204 -2.5904005 -0.89919406 3.9269934 3.644997 -10.439318 3.71653 13.68475 -1.0736763 2.7266448 1.6147885 8.306538 2.2966583 -14.376462 -1.8117164 1.0586712 -2.3256438 -2.2470474 -7.1734276 5.097152 25.191793 -22.20206 -4.8861156 -9.65276 -2.480197 18.78358 -1.1944307 -2.02889 -2.2690094 15.324355 15.331835 19.74812 -2.1489997 -27.03104 -3.1271422 15.639671 -27.28783 32.597164 16.854958 -2.8507214 24.816744 14.422544 0.84393454 -21.044476 18.147919 28.637918 4.555507 11.553804 2.473089 28.688421 20.050663 -2.3298326 -7.0579233 3.4525504 19.857391 25.510944 -21.495514 -7.070074 27.673765 -22.08486 1.8690696 13.390875 0.6587645 -25.885159 0.6576072 -4.723272 2.9973798 20.81918 19.9947 23.642155 -13.294997 -15.689182 4.2842293 -24.397486 -12.353379 4.6787047 -14.442443 29.470745 11.569706 -20.408016 -2.6779428 5.8220754 12.740288 11.81953 -6.9728813 0.18273205 -8.818778 20.719223 12.737628 1.4137135 -2.6818857 1.3222351 1.6077907 -10.994056 -3.336288 13.416158 -0.5381451 -4.0063987 -1.006811 4.3053727 0.38890427 17.287434 15.1459055 6.0677977 -5.031887 -8.074427 5.360168 6.2168384 -3.5933313 -3.3589768 -0.97830325 -8.484988 -12.415527 13.499476 20.870691 4.974962 7.634324 4.737202 -3.4498985 13.316183 15.270546 3.1501966 2.802752 -1.0331283 1.2809612 1.488042 10.677581 -3.8013136 4.177781 10.654601 1.2804762 0.92058307 -11.631569 -11.34915 7.6195545 -15.836184 -14.675877 -3.5600274 -0.5898237 0.37231496 -2.7892978 -1.5567255 12.0904255 -3.1179852 -7.893029 1.4741375 3.432012 20.481096 -5.143606 -1.4314955 -8.689732 5.170716 -2.4802186 -5.967861 -5.7973065 9.93012 -3.0452783 4.6815667 -2.342916 -3.343865 -3.544601 16.275194 8.944162 4.0858874 0.5509831 -3.788351 11.325826 9.186878 -20.82865 -3.5164661 -4.8819337 -3.999146 -8.588109 -5.1181808 -1.6101351 2.6876986 -6.999157 5.4351077 2.8712504 11.974856 -6.7437944 -0.4172214 6.7061806 13.235407 4.0428596 25.38351 3.9417493 -0.6406034 -14.257098 -2.0831423 -0.8599859 -3.199751 -9.690968 -9.364484 1.5453963 14.050288 -12.751347 -5.3430724 -7.8498316 12.787363 -3.3102956 16.490686 -0.8517867 20.498152 -4.9853034 3.2153447 -20.933466 -1.1831695 6.937916 5.931868 10.991695	9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA; major species at pH 7.3.
24755545	-3.4859393 10.117979 -6.0198693 -7.1503696 2.971214 -11.02683 -13.455346 3.5853226 -4.70971 -1.7208991 10.947676 -10.532699 0.73100096 9.086756 3.6781363 -1.0901775 2.9248838 1.6913773 -19.05932 7.9447756 -9.631679 -5.65897 3.0717337 -11.2974825 0.7134272 -1.1572632 -2.9768157 11.004095 -1.2041358 -6.7778587 -3.4601884 -5.199687 9.451165 8.017991 -1.4242988 10.546911 4.6724186 3.4582953 2.943982 0.77617425 -6.16322 0.4096743 1.865082 -10.341598 -4.9829855 -5.124194 12.321118 -8.797838 -3.0204728 6.6123986 9.687912 3.2891045 8.749459 6.742912 2.3517299 2.855394 -7.6169996 -6.657689 -9.36083 0.020870347 -1.2466135 0.8177261 0.7268524 6.057199 -4.8284492 4.582341 1.7673947 5.2840376 -2.4476469 6.417821 2.381644 8.560925 -2.488528 -0.90662116 -4.181098 -1.3569127 -4.9382863 8.864407 12.9563465 13.158125 2.6051598 -7.3343534 1.1870441 -2.0874324 -2.3677077 -2.8678386 -0.7791772 1.4780446 12.011135 -1.7413142 -2.0057344 -10.1670885 -0.14281896 5.026305 0.8541676 4.696296 -2.9620674 2.130259 -12.473887 0.9737925 1.1255589 -5.3305926 -11.453377 -6.538024 4.395342 0.09700282 -0.5454783 -4.2137084 1.5192559 2.4302316 -3.347555 -10.229759 -7.4656405 -4.9338717 8.174395 -5.4411364 7.0288253 4.6577163 -0.736047 7.184454 4.2804523 -6.8833923 -9.628026 -3.6876185 10.608165 -7.0082026 9.038543 8.694576 -0.043525055 0.75341177 7.498599 -0.40769592 -14.832433 7.460885 12.036882 6.7480993 -3.5853457 -6.5091486 6.016591 5.982841 -1.567761 -1.8368299 -1.7857093 3.6395156 13.5356455 -14.275266 -4.2422476 5.434064 -12.127764 1.5989069 13.2149515 -6.465711 -16.982637 2.1116385 0.020355524 0.13738553 10.379233 -0.24163689 -2.420816 -11.015638 -1.2408724 -2.2659612 -7.714517 -5.3579144 6.3398857 -8.307529 20.857073 6.8289537 -6.7063236 -3.86703 -3.1236098 -0.89588296 12.251726 -3.1467092 5.2541227 -7.330819 8.935219 -4.3539395 -8.833241 -1.6315931 11.238743 -0.44176772 -9.191923 -3.3958075 9.284432 2.5348423 -13.525585 6.0548196 -1.9646487 -0.34433186 15.782284 0.6384822 -1.0400937 -5.016312 -9.513516 -5.138361 5.1922746 -3.883913 -2.8582637 -4.307654 2.115095 -15.465571 4.5673733 3.767716 1.6020894 2.5346205 -1.3140149 -2.4190402 11.384839 2.4047625 -6.1282573 12.526871 6.226194 3.7911181 8.3594885 3.331471 -6.4601383 1.3430173 -1.984314 -2.6669722 6.590167 -15.198846 -11.275562 -2.7726326 -10.347649 1.1565051 8.669516 -10.285534 3.812942 -4.697004 7.512384 15.587032 3.3403153 -3.9105263 -3.197273 1.5619043 1.3935921 1.4458375 -1.446 4.634374 0.15271416 -10.342662 -3.6255913 3.6724844 -3.2974648 -5.174419 7.8059974 1.8519449 -9.513583 1.5505741 3.8273745 9.293531 5.2801147 -3.6357036 -9.203908 -2.3048677 8.607623 -3.7835348 3.2268915 -10.365498 -0.49596483 -3.5563552 -6.895891 7.0748286 -10.509817 -1.8611257 -3.703334 1.4393378 2.795543 5.5069532 4.351234 -4.647131 3.5515006 14.288189 18.932388 -8.854709 4.0638824 7.7579947 -4.095979 -0.604347 -14.111349 -11.816427 -5.9617543 11.706741 4.1064215 0.19651589 8.401782 -3.5263216 5.7069516 -5.528459 3.7922564 3.9827952 7.1396346 -9.513023 6.520102 -3.4589627 3.601563 5.04282 0.349734 5.5713263	2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoic acid is a member of quinolines, a dichlorobenzene, a monocarboxylic acid and a carboxylic ester. It contains a 2,6-dichlorobenzoyl group. It derives from a rac-lactic acid.
7019935	0.965533 1.1111157 1.8512881 -4.0521216 -0.5339242 -4.207155 -1.2708874 1.8944628 -2.5193417 1.6888529 3.9708028 -3.22906 0.5839732 -2.9389718 -1.7506379 -3.0025175 -1.886061 -0.2634488 -2.460941 1.3469034 -4.99126 -3.5450647 -2.3567548 -4.5662527 -0.7324372 2.3406625 3.0041065 1.6764649 -1.2419158 -3.76885 -0.6992502 -4.323687 -0.8397167 3.3699555 2.0113254 2.0568383 0.24261093 3.5462563 1.0382892 5.179744 -2.6187465 -2.7704635 -0.49855277 -0.12553348 -3.4785705 1.0056362 0.4321072 0.48962328 -1.4802817 2.8776164 4.41513 0.7879107 1.8687124 2.911714 1.9018532 -0.7944257 3.1769636 -0.4299296 -1.6447347 -0.7216613 0.3508627 -1.7889315 2.069166 2.0832005 -1.356027 1.2221552 2.0454998 -0.38870275 0.8132262 0.1534659 0.33507445 2.0315049 -3.0821817 -0.6593551 -2.365824 0.030176677 -2.200992 -0.81127036 -0.11544971 2.3911762 -2.6568587 -3.0777977 -1.4328018 2.4684548 2.3734965 -2.3249037 0.23381199 2.7128937 0.615375 1.3947703 -0.3534228 1.666412 -0.78359103 1.470782 -1.5253929 1.4046348 0.78977585 -0.039269723 -1.1265601 -0.20218748 1.5280695 0.52297986 -2.2132149 -1.7606378 -1.1651473 -1.1523587 -0.6540515 -1.1466371 -0.6177872 2.3689606 -2.4394014 -2.2307234 -2.9368746 0.50277686 2.191431 -0.42542666 1.2430208 1.373667 1.6375904 1.9378986 3.61435 -1.2348433 -2.4429975 -0.92421764 0.93399966 -3.4375408 3.5941064 3.864526 0.30644515 1.0471848 4.473959 -0.16165254 -2.9916391 2.3573475 2.1714547 -0.14894468 0.57410794 -0.96507543 6.101596 -0.111444496 -0.6481413 -1.5499941 0.90007067 3.7251184 3.7483826 -4.13681 0.66893184 2.603068 -1.5782921 0.74402064 0.27610105 1.0345643 -3.3105195 -0.23716514 0.52762806 -0.5082829 3.6916192 2.106187 2.6073668 -0.8471261 -4.88926 0.90265894 -1.2542553 -3.4103525 1.7129552 -4.318824 3.6520364 1.6153468 -4.0316854 1.827055 -0.8985619 2.6926515 0.94816536 0.021718122 0.31416577 -1.0561373 4.6028037 3.6250887 -2.3631835 -5.722364 3.7073526 0.5729791 -2.2095659 1.5213171 2.1798205 -0.19099021 -2.22299 0.7640013 1.6406323 3.1121347 2.9180377 4.5797167 -0.17839827 -1.0172257 -2.9583533 0.7872255 1.5640036 1.6585569 0.94817376 -0.36836165 -3.0061972 -0.8611983 1.12743 3.0137696 -1.2271259 -0.70055425 2.232127 1.5189248 1.762351 2.813288 -0.27440375 -0.24591254 0.3439713 -0.99794555 1.6920617 0.56513566 -3.4495637 -1.6902798 0.9906443 0.55900043 0.5915624 2.7582645 -1.8189416 1.8294973 -4.1262064 0.09407279 -0.6273128 0.9321259 -3.6346014 2.0239913 -1.1729995 1.5035057 -3.3367383 -2.145811 3.157281 0.43227023 2.8739018 -0.8615125 0.17546329 1.1317399 2.7529547 1.1261287 -0.2975126 -0.92960644 1.4299896 -2.2055671 -0.8274634 1.0897338 -3.3689327 1.5281347 4.17518 1.4905853 -0.38748077 1.584233 -1.3758061 -0.01603873 2.9841876 -2.4817667 1.6206259 -1.2547181 1.8403474 -2.6187358 0.24449283 -1.0411072 0.99471414 1.5105827 1.7408603 1.3659334 4.822413 -0.9571783 -1.0229433 0.26934165 2.8181999 2.4122205 3.27775 -1.7166809 0.3567118 0.30028892 -1.5672646 -1.1023194 -2.1874106 0.51268524 -1.3357751 0.17514601 3.8483257 0.4542782 0.30521128 0.46625435 2.0791278 -1.2625965 6.5718293 0.6863257 2.507718 -1.9459674 -0.70407474 -3.9574132 -0.2441469 0.55425394 2.924327 2.1929646	N-[(2S)-2-ammoniobutanoyl]glycinate is a zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of N-[(2S)-2-aminobutanoyl]glycine. The major species at pH 7.3. It is a tautomer of a N-[(2S)-2-aminobutanoyl]glycine.
439182	-0.7287073 6.7613316 0.3077894 -1.8373744 3.005062 -10.848062 -5.650775 4.11884 5.9081707 4.26214 3.1294174 -8.228666 -4.4430366 9.517239 4.56336 -0.20863643 2.6299124 -2.7647007 -15.382945 4.10362 -6.311508 -5.5687265 -9.198577 -2.1270604 -5.3155656 0.57625157 -3.0427587 4.478514 1.7209811 -6.4260025 3.3229103 1.9527283 2.0496871 2.4944978 9.3958435 -0.49741066 0.10017884 5.1552343 3.197471 -3.3796825 -5.208212 0.75512445 -1.815606 -1.235561 -3.9326043 -1.4237962 1.4372474 1.2640799 1.6626618 6.502592 5.042556 -2.2444 4.322597 2.2412589 5.307701 -0.9003659 -1.2364264 -0.9010597 -2.9767833 -3.4119606 -0.10919757 -2.8105865 2.6289022 1.2983683 -4.42817 -0.48862648 0.9217315 2.4626026 -0.6528749 1.2442418 -0.38111246 -0.14383088 -6.476406 0.7278505 -1.5159795 0.3046216 -6.5330873 6.212896 2.5858586 3.340072 -2.6586347 -2.9361157 1.4592093 5.1361485 0.3181996 0.2643798 5.6467566 0.111723155 3.9710453 -6.0266385 -2.149646 -3.2715683 1.1477267 -1.619473 -1.7454635 -0.8150824 2.1009011 0.7824198 -0.42079192 -1.7501882 1.2662162 -1.1335104 -6.0542145 1.3446431 5.4658732 -0.094575614 2.8870668 0.1792672 0.71023285 5.185544 -5.1737127 0.8563105 -1.2584623 -3.6688457 8.838195 -3.6444502 0.94114584 2.5886405 8.648566 4.9937162 6.831981 -1.3209183 -10.063967 -0.39150953 6.1342425 -6.9039636 13.16283 3.4454465 -3.7662432 5.5764956 1.1430825 1.9404405 -7.587552 8.213926 12.865171 2.392555 1.7594272 -2.59677 8.615355 8.693036 0.47565013 -2.2880523 3.7092712 4.8009434 9.139091 -3.3888612 -4.134126 9.738621 -10.675377 0.32403296 7.177318 -0.38285968 -10.719161 1.1811982 -2.579223 0.45845366 9.032742 5.0398483 7.663633 -5.068321 -2.933831 -0.5547373 -7.890213 -3.042035 1.7599541 -5.6143484 15.293056 4.273273 -1.9535408 -1.7411308 2.195359 -0.76816964 6.792852 -3.9914007 2.5853214 -1.1304774 1.8864813 -0.50886387 2.2894442 2.0364149 -2.2200606 -0.7454256 -0.42071372 -4.0163956 6.180545 -3.0313747 -1.8144046 -1.8935009 -0.6673373 -3.541319 9.361942 -0.68254787 -0.67307967 -0.12025848 -2.3671658 0.9866364 -3.091838 -4.0384207 0.55846494 -1.3260925 3.2483728 -2.8514855 4.0277905 6.618649 1.5280117 1.979842 0.90773445 -4.998731 4.8802714 4.007869 1.6639498 3.3950498 -0.12389439 6.0600605 -0.64949423 7.2057343 3.4027882 4.7741165 -0.8107839 -3.0036638 0.33926168 -11.994106 -3.0668716 1.3901374 -4.278939 -5.3204093 -1.0164279 -3.9725173 3.6291494 -4.021644 -1.200776 3.9294655 0.5006367 -0.13239357 -1.4986612 1.3101616 5.2294083 0.11565325 -1.3116335 -2.7014942 0.07034419 -5.2468667 -4.6896515 0.21073528 3.6735313 0.515257 1.7306265 -3.3438692 -1.3948717 -3.9854934 4.356774 4.1453657 2.5804062 1.1485294 1.1839263 5.4370832 -0.55312407 -9.420239 -3.0260406 -1.7019231 -4.6714063 -1.5295684 -0.7158494 3.4033928 -1.0545385 -1.2396122 0.9085839 2.407584 0.5806638 1.7497948 0.7997618 1.9659913 3.0113018 0.4686557 9.950543 0.2002968 2.8895535 -2.1660197 -0.70680153 2.354126 0.3988772 -3.3866584 1.1104512 0.715762 2.55257 -6.110828 -2.020106 -4.6416883 2.7659762 -2.794382 2.662409 -0.44858888 6.5062647 -3.551935 0.15853062 -5.9490566 -0.6094628 0.68337417 -1.0132388 0.69792837	5'-deoxyadenosine is a 5'-deoxyribonucleoside compound having adenosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 5'-deoxyribonucleoside and a member of adenosines. It derives from an adenosine.
126456467	5.7213664 10.901655 1.8585863 -6.5188518 -4.0079384 -6.83851 -8.318954 0.9308191 -12.591833 9.212332 15.615053 -6.2499275 5.784111 3.9081123 2.924076 -4.7973986 6.917852 6.2561307 -14.168509 4.4159846 -1.8739483 -2.87089 -0.23480864 -8.809953 -7.445071 5.741747 4.9416428 13.287507 -5.136922 -7.2966948 -1.056304 -6.8875036 -5.4652405 4.695744 16.573135 8.299606 1.3299532 7.51393 -0.057446264 6.2170725 2.8933494 -9.323381 -1.5648307 -0.31794518 -8.345306 4.705913 0.0057909917 1.1860086 -4.1866617 2.7872407 9.943868 6.958561 7.7864275 6.7064867 1.8231246 -4.910114 -2.5941923 1.5556582 0.71432364 -5.2878985 1.426588 -9.280846 -1.913497 11.218742 2.7929726 0.86815596 3.919553 -0.23073223 5.707623 -12.835831 7.0941586 -1.4624712 -5.497685 -0.39566362 -1.9079695 4.3021984 -5.0406547 8.840006 4.712611 3.457324 -3.5179634 1.2333072 3.2810998 12.044091 2.3440118 -1.5641035 -3.8709443 -1.4486935 10.269969 -8.217603 3.0284593 2.710532 8.71127 -3.3496535 -3.5466542 1.1825529 -1.7163455 1.4351898 -0.49322286 3.146529 5.22233 -0.5587928 -6.4203315 -2.3040502 -7.611434 6.3776126 -2.4065886 1.5257666 5.093649 6.6201572 -5.7251153 -0.78265095 -13.171566 -6.488819 -1.264707 2.6909332 -9.756465 8.726581 6.9866548 9.878233 15.4361925 -1.328588 5.97589 2.128088 10.909477 -20.104753 10.513133 14.701823 -6.7662 10.906376 10.465198 -7.6542807 -4.980332 1.8096943 8.883273 -6.138943 3.5769012 -1.1130184 12.496129 4.7890387 -1.4609456 0.12653737 4.333424 6.0467243 8.9636135 -15.869654 -3.2828405 9.359998 -7.245696 -2.4484372 -2.7261138 -3.0543914 -12.1602335 2.6486218 -0.6821883 -0.42884657 -1.94231 9.10837 14.305085 -3.3710413 -11.584078 8.793106 0.8600473 -5.4037175 10.74761 0.65200865 1.4515402 10.9258 -2.8189213 5.6229906 -2.0343556 8.994296 -0.9931418 4.289122 -0.8072769 3.7898054 12.252285 3.0589273 -4.7039633 -4.456326 1.8217981 3.5611238 -6.767475 -0.82179713 7.319414 1.8532935 -5.8418045 -2.2782967 4.3068585 7.540263 2.9050946 11.798715 2.0693252 -3.095805 4.0852294 7.7848186 8.524725 3.2199795 6.6399345 2.5760481 2.3896337 2.949806 1.8008834 -1.3252652 4.372586 -4.822652 1.2580911 -7.4758515 5.2110243 -3.8445926 -2.8358774 3.762745 8.850557 -9.196944 5.536294 -4.8072553 2.8035161 -9.35837 5.3130693 -4.2928157 -3.3754272 10.42135 -6.0046835 3.8858879 -16.400719 5.5297084 -9.115956 -1.9215624 -4.8483386 5.8030005 6.0620804 2.0415337 0.9898905 -5.754532 5.0414634 -1.6746024 9.011669 -5.2898445 -8.792549 -9.592531 -3.4633071 -1.6519135 1.7121373 -4.68013 0.1840263 6.29604 -4.659834 1.3750916 -4.8460026 13.128564 10.257395 3.29611 -0.7157297 2.8988626 4.6525283 -7.0615635 11.757523 -0.6476809 -10.449179 -6.7390237 6.9377174 -5.3709726 -5.0165114 -4.868551 1.4383119 4.243782 10.090361 -3.3420954 9.770526 -2.6110084 -5.424037 -1.7508708 0.052206755 2.7908516 -1.8316638 13.61566 1.133951 4.198258 7.8963084 -5.5369873 -8.678433 8.966698 -4.6311135 3.9886277 8.315858 8.944682 1.0469168 -4.843716 7.962535 8.467861 5.582977 2.5927272 4.9667735 -2.1628213 3.2410002 0.19675949 0.72828996 2.6079757 1.6160293 0.81735027	(14S)-HDoHE(1-) is a 14-HDoHE(1-) that is the conjugate base of (14S)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14S)-HDoHE. It is an enantiomer of a (14R)-HDoHE(1-).
91666375	9.577342 23.043177 5.074204 -11.613735 3.882719 -23.995998 -10.678415 13.443237 -6.0909986 13.896142 23.600937 -19.037632 2.0057113 4.9486923 0.8189865 -11.081279 5.8017645 11.489063 -34.161743 7.400186 -12.551455 -11.027585 -6.1294146 -22.50139 -14.602265 12.845613 -0.65381944 24.237265 -12.745171 -17.682049 0.46122196 -10.109976 -4.216032 14.199666 28.722164 12.408533 -3.8178437 26.98946 -1.3652828 8.781374 -7.094076 -12.249726 -4.362519 -9.222374 -24.370687 2.4239655 1.0341988 6.369303 -4.940675 12.997511 25.508383 7.1064434 17.274834 13.49674 15.901163 -15.434324 -2.3469188 -3.7542105 -6.916075 -10.145289 1.793828 -23.10956 3.1044478 26.909433 5.2758617 2.4295623 4.67465 -0.40203863 12.915737 -11.313813 4.7544246 0.5157575 -18.051918 11.568972 -4.600096 3.8728762 -14.953363 20.797874 7.429945 7.445867 -12.744171 -7.965909 1.3579779 16.679981 2.941433 -0.9198966 11.53959 9.524884 27.917143 -18.924221 3.047587 5.981959 15.289286 -3.29614 -6.962949 -2.172166 11.004578 -1.6626676 10.935102 9.801196 13.329733 8.553293 -18.1367 -2.3366725 -15.216978 8.232494 5.723192 -1.8476267 9.661 24.317705 -15.182031 3.6965096 -20.776056 -6.8590856 12.157059 2.5167847 -10.613238 8.386653 20.630342 20.22698 33.193874 1.3700913 -16.838634 -1.4042275 18.867115 -42.472366 29.759235 31.72598 -3.4328449 26.706314 23.165033 -10.819706 -17.052916 15.832926 30.107664 -4.0021644 14.241485 4.6637354 32.13533 12.904004 -8.635381 -1.7728565 2.8948543 12.23714 34.142246 -33.01296 -9.184144 34.199635 -24.51534 2.3700402 12.223981 0.7635989 -27.899895 2.4886625 -8.572937 10.695705 16.915462 27.739086 37.299957 -9.902362 -26.497992 6.3691955 -18.781963 -15.372838 19.640003 -4.987461 26.348297 22.720041 -17.192938 11.8718405 11.946874 18.95792 4.3391285 0.32952753 -3.3807826 -1.5660264 34.553833 10.686491 -13.44042 -15.42931 -1.6659838 5.1437197 -12.981503 -1.5623529 16.660982 4.821576 -3.6888697 -3.2663603 11.021867 10.797497 10.60357 26.763031 0.6919734 -1.1985551 -2.4676125 8.791813 8.976082 8.2197895 5.6324224 4.0273914 -13.005844 -5.4468813 9.984604 12.674064 11.155653 -7.637314 2.2464252 -6.3521647 8.080266 6.460917 -8.131242 1.1337229 9.159721 -13.643677 -0.582726 1.4835783 -4.8305073 -3.8646688 21.6431 -9.558525 -9.455253 5.3252826 -15.008315 10.893325 -38.261414 0.4174778 -16.437305 -4.3370857 -8.81031 8.914887 7.671025 10.467808 -5.9175634 -10.690167 1.7866545 1.2222037 31.0247 -4.400295 -14.821454 -7.9981556 -0.20964837 -7.4186554 2.2156212 -7.841096 8.509368 6.1605 2.861126 -4.95334 -6.8162513 17.891111 17.844393 4.0513043 -0.3393008 3.156509 8.213365 0.6383094 13.46064 -20.926903 -17.977558 -9.5392065 5.0122623 -11.381801 -3.428409 -8.048796 12.883109 -2.9035892 6.27654 -7.5723696 17.148022 -6.571295 -9.399547 -1.4720393 7.579238 1.3945415 12.3271265 30.915209 -2.1246026 -12.9282465 16.218508 -3.824078 -5.914516 -3.1646957 -11.760579 -0.6236361 20.72181 5.4722466 3.3034892 -14.353651 14.921147 10.330827 16.396908 2.3618414 21.097786 -5.9001384 12.51471 -15.229691 3.1357186 1.7169819 6.0744495 11.94767	CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite.
470824	4.8886733 7.386279 -1.7845416 -1.5599396 -4.257394 -13.913042 -5.4473853 -1.973591 7.8602476 8.495063 4.290725 -5.610436 -5.3024297 13.403114 4.1564875 0.8997858 11.825348 -4.914708 -15.19208 11.186626 -8.238236 -12.63613 -12.108467 -2.2321486 -10.61909 2.58188 0.09084958 14.695366 -0.1733284 -6.295111 0.9858202 2.821532 1.2658948 8.476326 15.764276 0.31871983 -3.087944 6.9547105 -3.9542549 0.60761 -10.114664 5.0915346 10.98975 0.0053166 -0.27693647 -3.6045992 3.130897 -0.7694929 -4.2139845 12.377876 7.8224373 -5.566457 8.356312 -1.3611224 7.806496 7.93078 -1.2664647 9.060493 -3.0053422 0.7829618 7.821647 -7.697711 -4.4735813 10.250742 -6.938248 -1.8216217 2.6352057 6.303428 1.5303291 -5.272618 -3.2271068 4.4408274 -6.8448987 -0.51131433 5.253941 -9.373707 -8.328471 13.383384 4.011253 6.7549286 -5.979691 -6.4588933 -1.8331734 8.6690645 4.8814 -7.8290877 5.607643 -2.4655488 13.223761 -6.936495 3.4746158 -2.7126853 -4.8482 4.60133 -3.1668026 2.8574538 0.42687038 1.5156476 -4.2602396 -3.3244889 2.3429666 -11.285902 -12.666378 0.31604406 9.609095 5.3123193 -8.031088 -8.896201 -5.5647955 7.867135 -10.998243 4.233239 7.1570024 -0.6574671 11.361243 -8.859048 -1.2562516 1.2488879 8.70287 9.103023 6.3433146 3.5858386 -7.3638654 -5.8799434 10.967734 -17.040966 14.9759445 6.5906277 -9.686771 11.305967 3.2724314 3.227623 -12.376082 7.5585785 16.93202 5.4070044 7.476715 2.783081 11.972041 12.698255 -8.41747 0.04149899 2.5399182 6.123931 8.482351 -6.6522536 -8.671366 10.012631 -7.787707 1.9877791 1.1049635 -1.8121313 -7.4307117 1.7401167 3.8213649 0.91375226 12.557782 5.8414073 11.413621 -5.415735 -13.268838 2.1854968 -10.142595 -2.8209198 -8.425017 -3.8789003 18.52407 3.9899573 -8.042353 -3.4720452 3.0256019 6.3730445 4.1537423 0.80064225 -2.671143 -1.2998906 3.4124997 11.29347 -2.9054732 4.4757967 -6.083063 6.8537774 -11.892689 -1.341672 5.574767 -1.8878074 -0.7881743 -3.004153 2.7902582 1.3336316 9.881415 7.4086704 7.4929457 -2.034151 1.3722864 4.2635217 7.953455 0.22720277 1.7821314 3.0210898 3.581436 -1.9689009 8.571171 12.303787 6.732128 7.0214624 2.2546904 -0.058943443 0.9001749 8.780057 0.78698355 -1.8869703 -7.7375607 -6.004287 2.038041 5.8970947 0.28539106 -4.9378924 -0.54665923 -0.914793 4.3535795 -7.4631133 -4.542578 3.665405 0.4449632 -11.894684 -5.5238056 1.7848804 2.7601497 5.3802013 -0.44745207 0.49743572 7.2456045 -0.9942968 0.29060447 4.4481845 7.6082845 0.9954283 -4.7534795 -9.740252 -6.9354205 -4.250979 -5.6878843 2.2317984 -2.8602529 -0.8172979 1.8705724 3.1374197 -2.2611468 -6.8884845 3.809281 3.1162312 -5.0414953 3.6800995 2.3531518 10.759544 6.6683044 -9.962977 0.62988484 3.2033799 -9.652578 0.46254727 -3.8421752 0.43833297 -7.007707 -7.2122507 4.046234 -1.3757492 8.00621 -1.1280586 -1.0300543 -0.029423956 -3.276158 9.077597 12.106736 2.8121781 -2.6550436 -4.7793393 -0.44918776 -4.7359304 -9.170159 -5.958938 1.6567634 1.5260848 3.8432899 -11.260892 -12.430783 -2.4019175 13.605195 5.23418 3.2572892 -4.9580507 17.711807 -0.1162095 -2.1843648 -14.466133 1.0625829 -6.0257874 4.7890606 5.820541	Dehydroisoandrosterone 3-glucuronide is a steroid glucosiduronic acid having dehydroepiandrosterone as the steroid component. It has a role as a metabolite. It derives from a beta-D-glucuronic acid and a dehydroepiandrosterone.
118797959	1.6297305 12.832615 -0.5234451 -3.620883 4.3073306 -17.8436 -5.9533563 9.480647 6.1420994 6.5769043 6.495792 -13.504209 -3.3997264 7.6992693 2.6295156 -4.493957 2.5085437 -2.6713657 -22.433601 8.297398 -9.712318 -8.939427 -13.842638 -5.2751365 -8.896535 1.9903244 -1.7857411 7.8431425 -1.1906768 -9.9974785 2.3822017 1.243633 3.3619974 6.337622 12.869104 -0.031617746 -0.88627994 9.4837885 4.602338 -1.4095492 -7.7275743 2.9893556 -3.5370212 -3.3557153 -11.109981 -1.0947446 1.1032641 2.3291075 -0.5752248 7.6649585 8.977091 -2.3734279 5.0125484 5.981302 8.71523 -2.660823 -0.8797888 -2.9925165 -6.0928516 -6.9974174 0.27099544 -6.205822 6.073997 7.1113253 -7.3540597 2.5494804 2.9223995 2.9160793 1.6116399 3.7651973 0.4178661 3.2948296 -11.632421 2.404124 -2.5589952 1.2679642 -10.265318 8.592444 2.4487479 7.806839 -4.800681 -5.5993695 -0.4369236 6.7798896 0.8645381 -0.83070266 8.493047 3.6431203 7.9175973 -6.78737 -4.051782 -2.3469203 1.5463144 0.1382508 -3.9947667 -1.1547391 6.6553297 -2.0270014 -0.6452565 -1.2221763 4.645726 2.1051588 -9.961857 -0.8076322 2.7106276 -2.2126808 4.814813 -1.8075553 2.057932 8.787497 -6.747482 -0.42332187 -4.635595 -2.3638873 11.49532 -3.5088713 1.88416 2.5065334 11.382801 7.896779 9.497483 -1.1665205 -17.355497 -0.1746185 7.1206627 -10.65184 19.178091 8.443401 -2.4906254 7.589458 7.1152363 2.5891716 -10.585248 12.798827 18.509787 1.7172495 3.6359932 -1.5383048 15.213446 9.837942 1.0328034 -2.8495235 3.7022002 8.2985525 16.508795 -9.822305 -5.3702655 15.888906 -14.821449 2.0584471 11.019597 0.6220091 -16.204687 0.6888009 -3.238323 4.012452 14.705506 11.290548 13.441707 -6.433756 -8.306802 -0.7672253 -11.976614 -5.5865316 3.1939137 -10.220196 23.568523 6.6336255 -6.2661886 -1.7576145 2.4969656 2.5146375 10.058408 -4.5671625 2.0903916 -3.3299646 10.011805 3.0126896 1.0414287 -2.315103 -0.2015194 -1.2197243 -3.8119452 -4.4745836 10.959955 -0.61477005 -2.0736182 -3.4469945 2.0001202 -2.3080897 13.874111 4.4453545 0.99241734 -2.8164608 -4.8339615 3.5725577 -0.3147725 -2.9587038 -1.0231352 -1.6995895 -2.7361994 -6.1773033 7.0319757 9.333712 3.746136 1.7163373 2.9369254 -3.4607146 8.05709 8.978513 3.0378985 3.2526157 -1.0702796 4.7547145 0.14641513 9.001576 0.0856252 5.4670615 5.4164586 -2.4144447 -1.9032942 -11.513906 -6.0783296 4.2949934 -10.347709 -6.1849976 -4.5977163 -3.4090073 0.47415897 -1.3115495 -0.54944015 7.286301 -3.4885018 -1.8518221 -0.94509923 3.7388852 11.159999 -2.065636 -2.0421855 -4.129644 1.5651501 -3.736821 -4.029194 -0.7805718 5.3133464 -2.785945 -0.13585326 -5.1897635 -1.9260213 -2.8687298 6.9649677 4.5795813 1.2178671 1.5243818 0.29438025 8.970083 0.17019495 -15.001985 -3.186045 -2.3580387 -4.327158 -5.7966824 0.16199392 2.4415355 3.2513125 -2.2506423 2.7743204 3.729612 2.5253875 -1.2168516 -1.2825147 4.380393 7.0018034 -1.2316153 14.20869 2.3656545 1.8514941 -6.611858 -0.46284503 1.300957 0.5607115 -6.1600595 -1.6425607 0.072765306 5.3593554 -9.570877 0.32252404 -5.4267178 3.7792265 -5.673975 7.8262143 -2.829766 8.682895 -4.3263564 0.93996525 -9.981138 -1.0343603 2.7767208 1.6626672 4.918579	3'-L-glutaminyl-AMP is an L-glutaminyl derivative that is the ester obtained by formal condensation of the carboxy group of L-glutamine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-glutamine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
71581125	-8.143562 46.971245 20.907673 -20.203108 2.5591524 -97.98102 5.808115 10.176985 41.541824 26.309885 15.904112 -36.49773 -38.87108 16.492252 17.52912 -16.71802 21.64407 -28.022774 -124.99902 54.733047 -40.53321 -84.41785 -56.226315 -49.986115 -44.78039 27.056732 18.970715 49.039333 -5.2176304 -42.840084 15.932092 -24.652853 8.298001 54.789986 87.658195 16.253025 -32.132736 78.22377 1.6073337 11.541648 -56.436638 10.093985 -4.262834 -4.2962394 -36.884655 -1.915585 -7.1144476 38.81822 -14.170382 105.43951 54.30076 -8.240866 56.34019 23.444082 77.82634 -11.4742 -9.281088 49.875187 -17.856092 -20.320612 24.09122 -55.55711 14.99749 59.230946 -21.335327 0.18391907 28.220095 10.438878 7.213358 -33.204777 2.5214314 19.799164 -64.89941 29.11995 -5.082169 -22.433582 -80.60331 62.89634 2.8118565 18.543932 -63.301376 -40.809326 -23.395283 26.984156 32.09303 -20.095303 48.5173 22.224686 69.16729 -22.469471 -2.5404344 9.312459 9.833083 20.582428 -10.8755245 -11.4894905 47.112137 5.536862 6.9738073 -3.9354346 60.666176 5.24737 -74.72203 -11.477304 21.412039 21.478716 -7.986351 7.152583 12.43997 51.662655 -45.705456 31.06285 -6.1514544 -7.9203167 74.94616 -44.61323 -25.097755 33.475048 58.842762 55.28555 59.186253 24.103237 -71.47165 -17.967482 44.914112 -115.348175 92.03603 65.080765 -51.732533 53.75817 23.916323 13.737885 -77.62947 89.73275 115.07067 10.455849 27.319342 -8.329333 110.27081 62.430515 -46.626266 -2.0907643 12.512332 34.627666 121.894325 -76.46995 -42.815308 101.69756 -70.7187 12.201617 39.614853 26.184177 -61.98555 25.411243 -3.3573718 34.02516 99.63374 72.585915 119.26547 -24.74483 -104.61103 -0.28672093 -60.390602 -17.005741 39.885162 -13.991949 139.29204 50.92984 -66.55058 16.495047 46.322124 67.08509 41.715435 -13.859094 -23.029606 -0.59908485 102.0683 77.84507 -39.95948 -37.55395 -44.829857 8.617516 -57.150345 11.082528 23.029528 -0.320146 8.413859 -30.639755 30.720177 12.987928 40.789158 51.00881 10.200861 23.295147 5.452163 36.634773 17.372993 18.420265 20.307661 11.974813 -16.827963 -7.1508465 34.251095 70.2856 30.747585 -18.283287 -3.0562959 -0.8385243 -1.6537237 39.093536 6.712386 -16.856749 -23.939564 -31.631573 -18.877459 40.194546 -28.6747 -3.6584296 45.421204 -26.877783 -12.631382 12.392158 -19.077906 56.29214 -62.041477 -37.489323 -54.34425 23.673769 2.0969994 42.89124 -0.49333662 18.690842 -3.1551158 -7.0055723 -2.1909418 5.2586946 68.31135 0.06273101 -76.09641 -32.93711 -6.416506 -6.8589454 5.348889 -21.150265 49.13309 11.102089 9.089842 -37.600357 -22.587664 6.477737 32.30796 14.793968 -24.309721 30.867012 25.92546 30.586487 13.269149 -81.85723 -38.19608 8.993643 -26.411669 -41.85996 10.513092 -15.80802 25.358452 -20.258732 34.05582 15.71597 63.424458 -24.433104 -2.7615874 -0.21402246 7.976475 6.3662314 77.20394 85.9163 -20.367916 -45.96293 45.02505 24.48347 -7.4544506 -12.969903 4.7983704 -1.2441564 64.33514 -36.06432 -23.883787 -15.6080885 66.66227 19.779758 47.262554 -34.089497 97.24353 -15.09471 26.09428 -91.89464 -9.360623 -17.865032 49.48243 34.342506	N-{alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-DHPE is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glycerol core has sn stereochemistry and the phosphoethanolamine unit is at position 3 and substituted on nitrogen with the branched undecasaccharide alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.
54675768	-0.8158592 15.117829 -8.160158 -8.865825 -5.342677 -19.656355 -9.202607 9.524394 10.488935 0.6176161 16.231249 -16.339296 -0.034140974 33.566624 14.449166 -8.631734 25.683304 -3.1553776 -44.92944 18.441332 -9.396329 -26.578539 -3.3986425 -14.04104 -7.4718523 -4.4986763 2.310566 30.32829 -7.663123 -16.888666 1.5521504 -6.1326404 11.2921 20.117857 17.458582 16.266489 0.13655874 16.24543 1.1110238 -0.89628035 -3.4111562 12.437867 0.26904222 -25.253052 0.14429705 -9.374475 14.595267 -4.413587 6.7184196 24.032255 19.761812 -7.5079865 15.242288 15.969585 8.364472 1.9455954 -11.228555 -6.5165486 -12.984238 -1.762055 2.737374 -7.8448706 -3.63791 15.840615 -12.862396 3.071826 5.6535587 15.311702 1.0183806 0.59168005 1.7091568 1.4146327 -17.169374 -0.42273754 -4.9982915 -7.804255 -25.137901 25.886316 21.697176 29.818789 -7.8778853 -15.544503 0.73901963 12.0094185 0.5384803 -7.115871 -0.11758549 -5.1060367 24.369892 -11.466491 -9.746762 -7.325313 -1.804883 6.56893 1.5153223 6.8035192 10.276525 4.7137656 -11.413736 -4.4774227 1.7509356 -23.910358 -23.838676 -8.224137 16.989891 5.159872 2.9429717 -20.610723 3.0081227 4.692706 -13.268426 0.13458854 -10.299612 -4.3315554 25.16591 -15.451989 6.1277704 2.92739 11.119284 22.938265 14.126976 0.015367165 -15.956727 -10.285687 24.561626 -33.435776 31.335218 9.984887 -11.852231 17.883564 13.871051 4.31306 -31.033464 21.291275 36.11713 12.113347 -3.0514545 -10.730333 22.119379 37.216743 -10.1097 -12.663978 -10.231522 13.149755 33.67369 -23.195185 -10.464352 16.786215 -24.206675 -1.6982971 16.830647 -0.8663296 -42.270344 7.1059546 -2.6298091 -0.53909504 23.537552 8.730488 15.6341715 -26.08363 -20.971695 4.2145376 -13.705721 -12.508354 18.09306 -11.619607 39.635723 23.383278 -22.478054 -9.729679 5.129473 13.887921 17.267807 -2.6112382 0.63458633 -5.881295 15.168416 16.532917 -9.004026 0.52649164 9.407003 -5.240762 -20.44088 -2.4880106 8.427385 -7.4347167 -22.684486 11.197436 3.7470543 2.3224497 22.739088 3.0663652 2.061096 -0.46538237 -7.1181145 -4.0259504 12.250513 -7.899992 -1.1314846 -3.125176 -1.442657 -19.25125 9.271221 20.4976 -3.2023668 5.614189 6.0921335 -0.7164781 18.096281 14.630817 -4.7091756 13.831531 -2.5298643 -5.5612936 10.99995 5.2027454 -4.3108153 10.35704 1.8933288 -6.15679 4.5419 -18.049929 -20.042019 1.4847292 -20.145782 -7.8194957 14.56065 -5.5566473 10.835495 -7.9380403 9.860378 25.39347 3.2792408 -8.096912 -7.109902 0.55661404 6.49165 0.23121369 -8.17831 -8.882355 6.125617 -9.897226 -14.771623 -1.4690998 3.6476023 -8.313898 11.41454 1.0483189 -11.402463 1.2408233 6.5739756 12.390644 5.0419245 -1.3022444 -10.358209 6.995266 10.576213 -20.015335 6.1290216 -12.498992 -6.321328 -11.793277 -11.409004 8.890504 -17.240673 0.48220247 -2.5869265 5.5763955 6.032415 4.5809274 12.418574 -7.7834077 5.439981 26.643871 27.971394 -8.502473 8.427181 12.594015 4.8714156 -0.22142732 -27.751575 -16.531708 -14.194107 20.6605 15.2731085 -15.596686 1.2539092 -1.3875291 21.354462 -1.8992386 10.741479 -4.26571 35.30422 -10.053103 1.440717 -25.5363 2.7918832 -2.9777482 5.654901 13.241632	Coumermycin A1 is a hydroxycoumarin antibiotic that is obtained from Streptomyces rishiriensis and exhibits potent antibacterial and anticancer activity. It has a role as a bacterial metabolite, a DNA synthesis inhibitor, a topoisomerase IV inhibitor, a Hsp90 inhibitor, an antineoplastic agent and an antimicrobial agent. It is a member of coumarins, a glycoside, a member of pyrroles, a heteroarenecarboxylate ester and an aromatic amide.
94176	-1.1194669 3.7374058 0.5551641 -1.7734742 -2.2743063 -4.2838287 -1.8428502 0.953156 -1.7214165 1.2972162 3.15797 -3.059555 -1.1228178 1.7276032 0.08442788 -0.27925617 0.5112805 -0.42407256 -6.368113 1.8383237 -2.9298568 -2.6196134 -1.505218 -1.8695593 -2.1836295 0.7537189 1.2857865 2.17638 -1.1042556 -2.48905 0.6903793 -2.2722282 -1.0625458 2.0291486 3.714505 3.0690503 -0.5607871 2.0084388 -1.448909 1.1573265 -1.1470122 -1.429441 -0.78951705 -0.74025774 -2.0536623 1.1045951 0.58537424 1.5904874 -1.5100726 3.5956395 2.5578327 0.895455 1.7435943 0.6405721 1.5352654 0.44314831 0.631434 1.6873996 -1.1353521 -1.6126131 0.14234105 -2.7323112 2.3954048 2.7192986 -1.4081272 0.5128418 2.5088441 0.65734553 -0.27846307 -0.92688453 1.096087 2.5381558 -1.2722846 0.46064353 -1.5652426 0.25368232 -1.9780617 1.8545241 0.5038375 1.9507542 -2.6667566 -1.754336 0.41514853 1.4082062 1.1867445 -2.1759362 1.3575983 1.2663995 3.7139513 -0.1304071 -0.05601874 -1.5605212 -0.11198419 0.3550039 0.6881143 2.202112 -0.20532534 0.68276614 -1.5244969 0.10878301 2.0467918 0.062166058 -2.4321933 -2.5243833 0.28097877 -1.2424703 -2.0333285 3.0791862 0.7600599 -0.24195525 -2.1701632 -1.9210181 -1.8682802 -1.0189468 1.6257195 -1.0823116 -2.4871106 1.9661918 1.5322981 2.4015174 1.7260088 1.8226801 -2.6742198 -0.030254267 0.7706538 -2.14854 2.7675881 3.6444724 -2.054836 0.38570404 1.8037777 1.3873984 -1.9049621 1.0674862 3.1085184 -1.3372853 -0.30929723 -0.688925 4.8072767 0.5142026 -1.3806291 -0.22882336 0.8793017 2.6305542 3.9599319 -3.6526601 -0.8258122 2.3652923 -1.4139097 -0.0410555 1.0145946 -0.06856512 -3.9828596 0.8481014 0.8690865 0.5967024 2.2300332 2.2232292 3.4877505 -0.91290635 -2.4437647 1.2081139 -0.17257099 -1.8448877 1.7586921 0.3534414 3.7174985 -0.02522907 -0.39691454 1.4093525 -0.044041395 4.0426545 0.7578632 -1.7334398 -1.8475753 0.70761997 4.458312 3.200053 -1.79404 -3.621114 -1.3088531 -0.80285054 -3.5831733 1.1673641 1.5517645 0.03510227 0.3611084 -0.41913328 2.2461514 1.0989882 2.0226586 3.023593 0.65364695 -0.8229465 0.65728414 1.626897 1.462651 0.8477222 0.1911686 -0.41317898 0.16769794 0.58250237 1.7582331 1.2241535 2.5975332 0.086300746 -1.1518729 -0.17206399 1.6665999 0.44160506 1.8487589 0.019662097 0.26781887 -0.26839176 -0.96226513 0.70131713 -0.0921583 0.070568 2.170894 -1.8971866 -0.9938101 0.9199991 0.1757582 2.0480611 -2.2206242 0.17155305 -1.8687077 1.1150211 -1.9649148 2.403042 0.11162758 0.6633116 -0.40988082 0.22427318 1.8550867 -2.4075487 0.916926 -0.18052946 -3.0365875 -1.9370296 -0.8266475 -1.1764858 0.97986794 -1.4966806 3.6931694 1.5085824 -2.3918228 -0.52201664 -1.0355055 2.1223726 2.188956 1.1538421 0.60364836 2.4973168 0.8201577 -2.2480788 1.4557513 -1.2828498 -0.93479955 1.4207268 0.716817 -1.9618441 0.18535022 -0.77662796 -0.022453733 0.74840665 2.5778332 0.28687185 2.6697414 -1.534887 0.8507446 -0.5031319 -2.7096663 -0.62701416 3.235065 4.214295 -0.12891431 -1.0302683 1.4578053 0.44641963 -1.7004377 1.1699659 -0.16317552 1.4299188 4.167004 -0.52649766 -1.4235314 0.5750906 3.2835817 1.8585391 1.3815261 -0.7961102 3.6206558 -3.0654328 -0.6930533 -2.2867785 -2.1305463 -0.022196246 1.8729293 0.7738023	D-erythrose is the D-enantiomer of erythrose. It has a role as a plant metabolite. It is an enantiomer of a L-erythrose.
53518	-1.5725677 8.223098 -1.2294118 -5.97457 2.7146952 -8.095524 -10.150726 2.4333415 -3.110479 0.7374139 9.715069 -8.353112 2.842133 8.755473 2.8845878 -1.5232419 -0.3099899 0.65925974 -13.866073 6.311929 -7.5082545 -1.3557996 0.3319045 -8.8330555 -3.941497 -1.9827118 -1.7592206 9.799548 -3.1801414 -4.7302914 1.1789373 -1.3730261 2.9032843 5.9193254 1.411602 4.553157 2.7913942 3.4900942 2.019612 -1.5337801 -2.8092341 4.2832975 -1.1654758 -6.541522 -2.7870352 -6.7427416 8.386297 -4.9314427 0.28719085 4.9805207 8.989757 1.1678894 4.0801997 3.6633742 1.1378251 -1.5307249 -2.9811342 -4.6247563 -6.9324975 -0.5716882 -3.844909 -1.4574877 -0.8634259 5.5947 -1.0002792 1.8361547 0.7284258 -0.6451672 1.0886337 4.435943 -0.74513155 3.2378926 -3.2498722 1.5580962 -5.0632367 1.424778 -7.269653 8.120596 6.571309 8.598395 1.7617842 -3.0538177 1.6135806 -0.3817644 -2.5819874 -1.0981858 0.51657975 1.1377718 11.813266 -3.1321547 -4.634532 -8.466953 -0.22625151 2.7356074 2.3354602 2.0728917 2.2772317 0.22669171 -4.8242636 1.7769214 -1.1502694 -3.2551405 -5.489201 -2.348464 1.0874823 1.0037942 1.1309661 -5.80691 -0.97108006 5.84133 -2.9471703 -6.7845798 -6.909737 -2.8509483 6.1281843 -3.1123593 3.75411 3.996491 2.4035475 4.262811 4.439292 -3.723784 -7.813794 -3.3302636 9.696903 -7.937418 10.879484 7.017802 1.1948605 1.3311903 6.586445 -0.24266788 -10.568096 5.384488 8.592466 5.75793 -2.4925423 -3.994792 4.462257 5.458518 -2.734693 -0.6282823 -1.8007351 3.5918293 11.416438 -11.069162 -2.2345345 3.6295962 -8.14064 2.0017824 8.542662 -2.3963017 -12.681921 2.2389905 -0.2212838 0.06879782 4.7855926 2.4534535 3.4664183 -8.51249 -2.016553 -1.2459656 -6.677133 -3.7008169 5.5817084 -6.042772 13.854082 6.2774334 -5.088828 -1.8845541 0.8053449 -0.80734944 7.6110835 -1.2485344 3.7317526 -6.2335296 6.3514395 -1.1665336 -5.899269 -1.1072717 6.4079847 0.9439249 -4.5763946 -1.7485659 6.9982357 0.30509165 -8.301497 4.671019 -2.3022704 0.22478652 11.129591 -0.65708655 -1.1254463 -3.9411922 -3.7417507 -4.8755293 1.954012 -1.8730913 -0.7746955 -1.8117648 1.9729415 -8.492162 2.6258976 4.1812506 0.25084472 2.6226754 -1.251504 -0.5744687 8.317818 4.546295 -4.0792603 5.821042 3.9513147 4.830428 5.210389 6.212744 -3.7823806 5.1101923 0.7354862 -1.6886557 3.9994776 -12.743105 -10.0701 -2.866673 -10.665302 1.3407842 7.2305903 -4.7758927 1.9544095 -2.7528548 2.783905 12.119634 1.4189576 -6.525538 -1.91412 2.369142 1.0502709 1.0544933 0.38584432 1.471078 1.419542 -4.7411127 -0.18117028 -0.33895802 -0.38898015 -2.1710865 5.139538 4.0159095e-05 -5.3004847 2.0173607 0.64256334 5.292947 7.01481 -3.1296885 -6.902121 0.15571383 2.2761834 -5.0671053 1.5942919 -5.0791874 -1.8829029 -1.0585656 -6.76378 3.6935186 -5.3044815 -0.38521034 -4.6459846 1.4823949 0.91904473 3.9179611 3.7657287 -4.0677357 2.184493 8.0680485 15.249865 -5.6933613 4.9467826 3.9438455 1.7590032 -0.4369828 -7.0876446 -9.306136 -6.4079967 9.351237 4.590663 -0.21303254 5.4031515 -4.589224 3.051941 -2.8184335 3.1328375 3.768975 7.8185596 -6.1597877 3.147329 -5.132214 -0.76434106 2.884956 -1.0630707 4.3008327	Ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate is an ethyl ester resulting from the formal condensation of the carboxy group of 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid with ethanol. It is an ethyl ester, an organochlorine compound, a quinoxaline derivative and an aromatic ether. It derives from a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid.
52927153	5.820348 13.389453 5.1954494 -13.326857 4.2006574 -13.067954 -5.1428914 12.229692 -7.390165 6.423734 12.743928 -15.174333 1.5312446 -6.291913 -3.6174994 -7.313504 -1.587775 10.867283 -20.737633 1.1440275 -12.193916 -7.6447525 -0.554125 -23.874424 -6.8606434 12.705664 0.30225602 16.158634 -12.055493 -11.475836 2.2924516 -9.53128 -3.8833306 11.608797 14.728898 11.049681 -9.082518 27.789858 -4.033522 11.574978 -6.917453 -14.181668 -3.1991935 -8.249508 -20.52213 -0.7660661 -3.9029682 7.7618265 -1.5082996 13.624472 16.228853 7.2809916 11.064494 10.703075 11.736897 -14.395617 3.761224 -2.388359 -2.2223396 -7.5425606 -3.5224605 -21.896753 5.2700505 25.76871 9.955438 1.1735767 0.8748406 -4.0006814 9.608848 -1.148858 -1.0744144 -0.56497526 -11.544273 12.931496 -4.898258 1.3803384 -5.4193177 13.097391 2.9583926 5.006311 -13.43699 -4.429224 0.34866273 12.02236 4.143585 -0.9135012 10.565683 9.473621 25.509699 -12.338426 4.351841 10.831201 10.716392 -2.2039075 0.26931208 -0.79191697 7.098344 -2.1868997 12.437179 13.436576 13.129713 9.920344 -10.980362 -2.714305 -17.955341 7.4856386 3.773176 2.1302414 6.1226616 19.160416 -9.077707 7.88407 -16.062193 -2.651719 5.208818 -0.27910942 -5.5961447 6.565645 12.545044 15.925227 22.579405 7.407976 -17.92549 -2.0563645 8.598341 -28.515982 17.009905 22.598663 3.1599498 14.424438 21.82498 -11.091243 -10.1418 11.428324 17.671982 -4.3468494 9.188977 7.1887717 28.233644 1.4010164 -13.764073 0.7305645 -1.1119124 9.774837 25.16546 -30.525112 -8.561917 24.539904 -17.43502 4.597738 9.259941 1.7208185 -15.648059 4.905713 -10.659984 8.947438 15.061936 24.023367 31.012192 -3.2257807 -21.157763 2.9752011 -14.323113 -14.3873625 15.205335 0.46879125 17.290037 16.947695 -12.059683 14.804136 10.95227 18.572542 -1.3443434 0.44025487 -6.4671493 -2.443212 29.992138 11.716917 -21.927477 -24.818295 1.5213535 2.1133983 -10.704308 3.5011702 14.473998 8.969118 -1.8561774 2.0451908 10.788924 15.842938 5.377465 26.658947 -4.1140704 -1.2241101 -1.516602 2.5383549 3.8476439 13.060765 6.9188013 2.8583403 -15.882707 -2.9756823 8.64146 9.97722 5.6226463 -12.770682 1.2846221 0.82118547 0.48229122 5.212905 -7.503034 -2.8480148 8.787356 -16.307293 -1.9463584 0.500013 -13.671728 -1.8134915 21.58899 -6.7467623 -7.873735 10.290932 -10.31375 11.392209 -35.920803 2.4184737 -10.8867855 3.0306306 -12.351689 13.318461 2.2421293 6.768349 -11.678967 -10.893443 2.2589765 1.0070903 24.984026 0.53568184 -10.838798 0.92385155 -0.33880663 -4.932969 7.4141126 -6.904893 10.183425 5.3200693 3.3803391 -5.4847565 -5.9750404 14.368339 11.957645 -1.1573827 -2.0782952 1.6035851 3.2956672 -5.104574 10.781652 -17.918491 -12.639795 -6.2021317 3.6202946 -11.874169 1.0046844 -9.355641 13.796245 -2.1058333 1.0016207 -12.171649 14.888836 -8.62178 -8.911307 -5.487957 3.7719998 1.6799266 6.8729467 25.340422 -9.208691 -14.217371 14.199024 -5.9650407 -7.2501855 -3.9559934 -7.61318 -4.6597857 18.38417 5.3792033 4.2311044 -4.055414 12.835078 8.1988125 17.267307 2.7890952 14.622214 -3.0273457 8.477815 -16.467821 7.1982512 -0.7794633 9.375414 12.34249	2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and hexadecanoyl (palmitoyl) respectively. It is a conjugate acid of a 2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
5280458	1.5867277 8.972908 3.3161902 -6.073984 1.378047 -13.453758 -3.843751 3.3724036 -0.7673846 4.690035 5.6987023 -9.604807 -2.9255092 2.5510902 1.2039281 -3.6991282 1.0372989 0.899151 -20.742947 5.125628 -6.9554973 -9.518667 -4.597043 -12.1657 -7.6109037 7.727974 1.3862388 9.549571 -4.168759 -7.2104416 2.4625325 -4.481583 0.01905027 8.428876 15.019406 5.149095 -6.084368 13.882136 -1.6932069 5.0196357 -6.5216556 -6.860743 -1.890516 -0.94748354 -9.372707 0.96405387 -2.4859064 5.533669 -1.5137954 14.068052 8.636539 2.6823752 8.334667 3.5521753 9.30195 -5.022915 -0.09258312 3.575081 -0.70223135 -5.242195 -0.7043095 -12.965933 2.3966196 13.048539 2.168415 0.16809595 2.1395693 0.900165 0.9603955 -6.352793 1.3121817 1.6042212 -7.5990977 5.798255 -1.8110471 -0.6692231 -7.7340817 10.679686 0.1824723 3.3529284 -9.273699 -3.7161388 -0.3152166 7.817872 3.669753 -1.8471886 6.794586 3.0072439 13.623943 -7.067774 1.7260932 2.7246742 4.3649845 -1.4383656 0.23686215 -1.5442575 3.6803732 2.1163657 2.9861596 4.8620753 9.324452 3.6157 -9.290274 -1.3851047 -1.6564986 5.467615 0.9143285 4.1951923 3.4443157 7.469853 -6.917149 4.935317 -5.6106153 -3.4780188 7.839477 -4.6047096 -5.397266 5.7514577 10.206994 11.425512 14.06061 4.3420115 -10.520131 -0.52948934 5.8994613 -20.703917 12.360318 13.241905 -6.127967 7.8488555 9.388261 -3.6838949 -7.043723 8.330276 15.417345 -1.5300168 5.298423 0.6486576 16.854078 4.572594 -8.278885 1.3532135 3.3830225 5.7268734 18.777643 -15.5922785 -7.840177 15.489231 -12.4093485 1.6661016 6.837843 0.70674896 -10.406074 4.7570386 -4.4859443 6.1858797 11.181722 13.25227 19.392681 -3.1287575 -14.396207 3.5398548 -6.563018 -7.088085 9.648873 0.3624815 17.159313 9.733574 -5.802226 5.7731514 5.089854 13.124831 1.7646899 -1.7483447 -3.8369908 0.5835474 17.405552 8.665968 -10.906852 -11.843457 -4.391496 2.1593862 -9.663112 0.2659868 7.6423407 2.6208563 0.48652264 -4.5760026 6.661466 6.670674 5.1959014 13.072799 -1.2173731 0.76763284 0.7426518 5.920689 1.9099194 5.5366483 5.4995904 1.2563834 -3.1719213 -0.49613446 5.229257 6.761106 5.4455943 -6.3122888 -1.6137955 -1.3137243 1.183237 2.5146968 -1.2955619 -1.3529025 0.822106 -8.815669 -2.6768274 3.2620306 -4.7124467 -0.70528066 9.5467415 -6.6794367 -4.0547104 3.6284192 -3.2667081 7.7531905 -16.930334 -1.8709412 -10.216422 0.16365358 -3.3143127 8.614693 0.72596586 3.1975408 -2.0522037 -2.8584526 0.68511355 -1.1203628 13.885099 -0.36367318 -10.186733 -3.9662232 -3.276973 -4.404852 2.9290776 -3.627176 7.779778 5.307449 -0.16410649 -5.7074986 -4.113265 6.6622686 6.380432 1.395422 -3.113815 5.725888 5.475578 0.5897802 5.606158 -11.943383 -9.131165 -1.0338031 -1.1277618 -6.860873 0.17069313 -3.8438544 6.346364 -1.5633118 6.644096 -2.7301078 10.293973 -3.6088636 -4.123133 -2.6694176 -0.77709496 1.0040473 8.055201 17.077148 -2.368775 -5.0486875 9.868956 -0.79645455 -3.310515 -1.9107018 -1.9138511 -0.45373824 12.967136 0.116128385 -2.399969 -2.3432965 10.857085 7.1155643 7.7147026 -0.17811269 13.025715 -2.550184 4.6100497 -11.12259 2.5024223 -0.95304704 5.968945 4.862461	Psychosine is a glycosylsphingoid consisting of sphingosine having a beta-D-galactosyl residue attached at the 1-position. It has a role as a human metabolite. It derives from a sphing-4-enine and a sphingosine. It is a conjugate base of a psychosine(1+).
70698344	8.156653 24.51471 5.6331034 -9.962812 6.2369003 -27.659853 -6.099864 16.61497 -0.53176457 17.947453 22.598982 -17.99949 2.5342398 8.46936 6.615154 -10.244774 11.22614 4.0485306 -40.166527 15.295331 -19.401918 -19.350443 -18.177101 -23.284113 -18.912878 11.181335 5.770711 25.697212 -10.665453 -18.241032 -0.34722412 -4.278342 1.5261947 18.540192 27.29016 13.179537 3.4063225 26.42936 0.064702585 7.908736 -11.058479 -5.8467684 -6.234086 -9.071401 -25.361744 2.34039 6.9483256 1.4953952 -4.393203 13.177743 25.684816 3.6741478 17.331068 15.532848 20.010406 -9.528023 1.5482194 -0.5287108 -7.133139 -15.904002 4.4476347 -19.043077 10.537271 25.26206 -2.834069 -0.07466214 6.5826254 1.5606742 9.319518 -2.1993334 3.7909362 6.2362294 -24.001106 11.0817995 -1.3115213 5.1953697 -20.501354 15.177859 8.933293 8.137555 -11.54676 -9.40473 0.9609867 16.939056 3.7213044 -3.2696385 11.086235 6.5352397 23.708216 -16.783915 -2.8269649 1.3536301 14.06605 2.4180465 -7.663231 -1.7420578 14.490653 -2.7243705 7.8405895 6.1978464 13.123042 10.112051 -15.993208 -3.0483427 -7.2561483 1.6605552 1.1965305 -0.04640603 11.244666 27.568377 -20.941193 -2.567009 -20.623781 -5.6923914 12.745367 -1.179876 -7.7328186 7.669752 17.367819 20.46354 27.22238 -0.6969836 -22.764555 -0.58501554 17.35789 -35.125618 34.981968 24.421085 -7.3603706 28.468046 20.688335 -5.1482754 -21.234993 22.008045 33.055218 -2.7912292 10.205046 0.66304195 35.847977 19.901932 -3.9215915 -4.949377 6.1942186 20.078775 33.317314 -34.123436 -10.050571 33.078484 -29.710503 3.680944 15.736932 -0.7214097 -30.32967 5.7269945 -10.105031 7.764059 20.514542 26.701742 34.814495 -14.84557 -22.74113 5.259728 -23.51173 -13.789284 15.326865 -10.359799 31.61418 19.537603 -18.724333 2.4435408 7.520183 17.085892 12.523166 -3.6824348 1.097153 -4.469586 33.549503 11.675196 -8.338237 -8.69974 2.518088 -0.9813383 -10.339847 -1.7170423 21.52426 4.246392 -5.2080255 -5.523261 5.6209846 3.5806596 16.97633 19.814203 4.1665654 -6.394498 -3.4278965 11.406949 7.308646 0.41816062 1.7374896 -0.30118233 -9.973812 -9.474176 14.393737 15.60946 5.281676 -1.2694589 2.9059396 -6.343694 13.370387 11.755689 1.1639444 6.23625 6.087614 -4.3125496 4.2438045 9.429409 -6.124824 2.7820296 17.584812 -4.7385144 -6.6625648 0.13512063 -13.101145 11.571861 -28.83227 -5.62024 -11.767048 1.07733 -2.3910656 1.882706 3.5787942 13.495138 -8.839264 -9.528924 0.80122644 2.320312 25.515097 -5.980147 -9.8544235 -9.09865 4.3223443 -0.6585289 -0.3867696 -6.419594 11.795305 0.8936312 0.26437935 -8.865581 -7.1197677 7.9599 20.993837 8.881587 3.895416 1.9460595 0.2186031 4.101613 11.8021 -23.00382 -11.685196 -7.5064936 -0.060428247 -14.055505 -7.223895 -5.6364985 8.74905 -2.3741975 13.024231 -0.8230058 14.841043 -9.0099325 -4.303392 4.14862 13.383692 0.1264762 19.969223 15.560082 -5.2738605 -12.563462 5.481248 -1.4833673 -3.9740064 -1.6136489 -10.317909 1.1980449 17.329544 -4.0668488 1.8895259 -10.400095 14.381282 -0.048095584 18.308805 -3.1800396 18.271467 -6.406437 6.162581 -18.713013 1.2600036 9.043167 7.4753814 9.462682	(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA(4-).
53262748	-3.3567643 3.731653 -2.4143896 -3.5955293 2.6725852 -9.501011 -5.9506116 2.2675827 -3.5595164 1.1639961 7.9948487 -8.779072 2.0936558 12.479911 7.893856 0.008185385 4.385097 1.3683978 -11.805594 5.9194584 -3.4561749 -5.401421 2.107511 -7.7351027 3.1217856 -1.4182117 -1.4246258 9.068974 -3.2959557 -2.162572 -0.62173986 -0.8576766 4.525284 3.835443 -0.3904617 5.027538 0.83544004 1.2522033 1.0503968 -2.2500203 -1.4572076 3.1186461 0.94344014 -7.2886586 1.4855301 -4.0131216 10.278163 -5.1944094 1.9001741 7.163855 7.0496097 0.45394695 3.2660685 4.0790915 -3.563623 2.244048 -7.5227733 -5.6374006 -4.822466 -1.396497 -4.5048575 -1.9536389 -2.3745027 1.2903633 -0.34445006 -0.6951579 -0.22987482 0.7389059 -3.6902986 6.7340465 3.6989648 0.1829443 0.4702223 2.0058234 -2.6882591 -4.6968255 -7.5778146 11.130615 9.071699 8.53811 2.0951731 -5.146145 -0.13693061 -1.5619622 -0.45587903 -1.6735582 -0.0480749 -4.6781616 11.249482 -3.4850628 -1.8519475 -9.408417 -0.6607422 0.01368171 3.1782947 1.9960527 0.9155473 0.5169632 -7.470156 0.43050405 -0.9323069 -8.035346 -8.329587 -3.5771549 6.7425566 2.3773534 -1.8801407 -5.8814826 2.5822062 -0.9574907 -5.280244 -4.398961 -3.8455138 -1.9233238 8.808098 -5.30087 3.8934207 -1.7314693 1.62395 7.071539 3.1098373 0.35353318 -5.8618436 -1.7848071 10.535271 -6.613084 4.106894 6.940011 -4.001297 1.1107923 3.7815285 2.0775588 -9.1475725 -0.87897253 9.447114 6.34852 -3.3008132 -4.914801 3.3280413 6.456883 -3.4008193 -1.1197883 -2.2420788 4.9256473 11.992112 -8.215213 -2.0796757 -0.20601544 -7.8525314 2.4430299 12.00692 -5.707584 -16.479465 3.9860811 -4.657628 3.167394 5.677046 0.7383481 -0.83423907 -9.75302 -2.3491082 -0.1900439 -2.0162027 -3.1604264 9.846875 -3.6143093 13.297354 5.479369 -2.55469 -5.8682957 -0.003925666 1.054602 7.5669446 -2.2203622 3.2077239 -3.2082565 4.850475 -0.40161854 -6.030432 2.996153 7.538369 -1.8057506 -9.468908 -3.995306 4.8794985 -2.0555012 -8.232466 3.1771402 -1.9587262 2.2917478 6.514469 -2.3414223 0.7275263 -0.9967598 -8.874875 -1.6900795 5.0018787 -2.7026734 -1.4767188 -2.1355233 3.1518426 -11.589288 2.9222019 2.325215 0.6644229 -0.32366416 -1.3681953 -1.7211947 7.844562 2.6912704 -2.0869365 8.991659 0.59289956 0.14309208 4.9765577 1.4837765 -2.0591977 5.0441866 -0.17120072 -5.307205 3.0432658 -10.815004 -6.836609 -2.562195 -8.255111 -0.40135837 8.664934 -3.140079 1.58333 -5.228544 4.444293 11.250704 2.5427175 -3.0013955 -4.7272077 0.1029768 -4.084626 0.49946955 0.9303303 -3.4059122 -0.37110782 -5.9047594 -4.7408447 -0.08622301 1.3100026 -3.6950321 3.8849418 -1.3665473 -2.977524 2.9319413 -0.13561738 7.4218245 4.214523 0.27620745 -3.7991052 -1.5808904 3.1702921 -6.2345333 0.4499787 -7.006441 -1.4665052 -5.5155883 -7.7733135 5.139817 -8.531873 -1.1063764 -1.1477226 1.5149772 0.55893826 6.0657125 3.9036372 -2.1169746 -0.24409361 12.004792 11.609717 -3.5563037 5.791598 6.4435396 2.9012063 -0.70884526 -9.917834 -9.64629 -6.5107093 8.888166 5.8745165 -5.7741566 5.842469 -0.51290447 7.58209 1.168154 0.6774121 1.7627859 8.139657 -2.4400306 2.202493 -5.156951 3.2555182 -2.1923404 2.4160645 5.4491887	6'-O-desmethylterphenyllin is a para-terphenyl that is the 6'-O-desmethyl deriavtive of terphenyllin. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a Penicillium metabolite. It is a para-terphenyl, a member of resorcinols and a member of guaiacols. It derives from a terphenyllin.
448013	3.9546742 7.542458 -5.7762604 -3.0147877 -6.283962 -4.9643383 -6.3210626 0.4227892 2.17951 8.423595 6.1281924 -5.493092 -3.3231049 15.490431 2.8167682 -3.2787116 12.97692 -1.3410051 -15.956051 4.9122953 -2.6486688 -14.03967 -7.4462686 -0.67246616 -9.8318615 2.51397 0.55965036 14.737114 -0.41841373 -8.428576 2.8931286 1.8164066 0.67942965 9.336398 14.66068 0.99797595 -0.79892397 3.8465118 -4.670904 -4.2712626 -4.1941037 7.3665776 8.544598 -5.013043 -3.6920073 -4.637812 4.1427026 -2.4722033 1.0282696 6.3764415 7.533847 -4.4819493 8.618019 1.7848233 3.6366746 8.546971 -3.6859353 3.2854407 -3.2139826 -1.294245 7.056158 -6.137373 -1.5998491 13.647405 -6.938263 -2.2213144 4.327048 8.961365 1.2351896 -4.903683 -3.1656928 4.614031 -12.183478 -2.7548065 2.807189 -4.69144 -9.012702 12.575111 6.9056087 6.5681095 -5.203508 -3.09645 2.4639983 8.749047 2.2999282 -4.1974154 4.3323503 -6.5671625 13.747784 -7.134969 -1.7063793 -3.1253166 -2.191801 2.6674266 -3.9054751 5.253835 2.35746 4.560445 -1.7919066 -3.9958165 4.0723786 -15.217837 -9.95705 -1.2612362 10.288111 6.045172 -4.944541 -6.477376 -3.0254476 6.8263755 -7.7221227 2.3914614 -1.7398745 -5.9934893 9.897361 -8.859025 1.266053 1.130408 6.4815855 11.216822 5.245595 0.4227345 -3.5923512 -1.7169896 11.193985 -16.885012 16.98892 2.8719172 -5.9584928 12.324962 3.667071 3.2629585 -14.137737 7.3827543 18.25316 1.9111588 4.641656 2.3809624 9.457235 13.768094 -5.3525133 -2.1214797 -2.647239 5.8026357 6.4671545 -7.6151543 -8.543355 9.415643 -11.9207945 -1.3483915 -0.065470085 -2.2377732 -13.730997 4.884213 2.251284 -5.7233424 8.984961 5.312376 8.468962 -12.380583 -8.121098 2.6226647 -7.8874497 -4.6521864 -4.7843733 -1.5747726 16.965065 8.9156 -7.786403 -5.267386 1.7175257 7.410747 4.764026 1.7863549 -5.4332633 -4.2706084 1.3910398 9.209559 -0.6214046 3.5550053 -3.005746 1.9412677 -9.684464 -1.8568008 3.4848936 -2.6796281 -6.1884427 2.5402303 2.7959428 -0.64707655 9.585396 4.695297 3.6351416 -2.649187 4.18944 -0.9347473 6.102739 -2.604128 1.5953567 4.3280954 4.7731752 -2.4376223 4.141985 12.349371 2.1065245 3.8360014 3.1913102 -3.3246303 5.7364445 4.2553163 3.8190563 2.676115 -0.589267 -4.3321633 3.2012272 5.422628 2.8757098 0.09715456 -2.0271678 -0.8276923 4.2086034 -10.034797 -4.681369 -0.10750297 -4.8154125 -6.6215587 -1.3561599 -0.82994586 1.1151441 1.9769614 1.6658566 2.7932434 5.5573573 -2.626647 -0.5639694 1.0833223 2.5224514 -0.33064705 -3.1851237 -10.169209 -3.1116924 -5.2728004 -8.826268 0.74026066 -2.5565596 -0.98172146 2.262732 2.8123307 -4.161712 -6.6646223 5.211258 4.04731 -1.697008 4.863757 0.73581123 7.441863 7.586064 -5.617253 -0.88807654 -2.524134 -9.154273 -1.1641117 -8.409607 2.1188881 -6.9640107 -1.8940266 1.7244978 0.6866647 5.6743097 2.3842194 -0.043158352 -2.755727 0.8061893 6.686516 8.742592 -2.216447 0.3888293 2.6093755 -2.4835582 -2.4172251 -13.407919 -2.5658274 -1.0465984 6.5388627 1.7399498 -8.001967 -9.530474 -1.3697133 11.381296 5.227382 2.9718835 -4.6211467 15.9155855 0.9280631 -4.539103 -16.89304 2.725636 -1.4934626 0.4252592 6.6628428	Epothilone B is an epithilone that is epithilone D in which the double bond in the macrocyclic ring has been oxidised to the corresponding epoxide (the S,S stereoisomer). It has a role as an apoptosis inducer, an antineoplastic agent and a microtubule-stabilising agent. It is an epothilone and an epoxide.
443498	4.8676786 13.758082 -2.6234071 0.9353267 0.7528577 -14.502255 0.33538342 7.9698753 11.694275 3.3862982 4.6673174 -6.1076727 -3.4431908 16.10517 1.9809945 -1.4396793 8.912928 -0.44287023 -23.30518 12.52084 -8.186279 -13.50292 -11.205242 -3.7421634 -9.642591 -0.108043194 -1.0231504 11.792688 -1.8154945 -7.9032116 0.44883877 0.75703895 4.6357627 9.133264 15.165994 2.6776743 2.1746857 8.004745 -4.712853 -4.622026 -5.999014 6.2538633 1.205762 -5.7869177 -7.3401837 0.14558466 4.3782287 0.116847105 1.874365 6.065637 10.917759 -6.0760713 6.967573 4.7433147 9.172019 -2.8811393 -3.473572 -1.9339433 -8.522365 -3.1408465 2.2857497 -2.8577948 3.1238298 9.990852 -5.362929 -0.08791154 1.5278872 6.661533 4.6299767 -3.6239736 1.7909753 4.913982 -11.457372 3.93719 1.6380792 -2.3620195 -13.869865 11.253466 5.382757 5.9504356 -5.9295697 -7.657273 2.3960247 3.7701273 -2.1520448 -2.9206104 10.0316305 1.4427558 9.897223 -9.458246 -2.9468353 0.489214 2.575267 1.6179447 -6.723233 1.4346023 7.9445157 -1.0777471 3.2647266 -2.9734335 4.436479 -0.9976635 -13.1465645 -2.0573268 8.386868 0.65012753 1.3613559 -4.334832 0.4806724 10.275975 -9.543144 -2.0258095 0.17373407 -0.9539023 13.02161 -4.9838204 -0.9725504 -0.77948034 9.7799225 6.109089 9.554095 1.2175691 -17.234678 -3.6356523 8.732007 -16.088314 17.742523 7.072137 -4.396798 11.2641945 5.545101 3.5739245 -15.528253 12.715394 22.039976 2.7700143 12.470601 2.3278794 11.975426 16.946281 0.2166793 -3.1779335 -1.5551856 6.64935 17.812103 -5.512551 -4.763057 17.945526 -12.530983 1.4694992 10.4232 2.8636932 -19.551088 -0.6530675 -3.3223772 3.2995636 15.627798 10.215478 10.7691555 -8.040203 -10.696528 0.9281857 -18.666397 -1.6711643 2.5346901 -8.395968 22.552666 7.2133927 -11.077744 -4.1195536 6.041547 7.6324673 9.15026 -4.475009 -1.9179459 -3.7990882 13.195788 7.9903064 4.799303 6.5100536 -4.3641376 1.1525813 -6.62325 -0.37150484 6.1142225 -4.2878795 0.50181556 -3.0005386 1.2212657 -3.573312 7.520568 6.6940794 3.452727 -0.807926 -2.8575153 6.7370515 2.202184 -4.5386724 -4.5930567 2.073722 -3.193171 -7.099249 6.709467 10.662319 7.3448153 5.7054152 0.10296464 -4.525564 4.3097005 8.749738 5.6098695 1.3253543 -4.275971 2.6003768 -2.3731964 5.436226 0.86884123 3.7545214 2.7478805 -4.635063 -4.524559 -9.031827 -4.011111 4.239266 -6.0038013 -10.126047 -5.9936614 -2.5590155 2.3188477 -4.6093717 1.4176302 5.6451874 2.5926766 1.7075369 -5.376434 -1.0864626 9.734608 -1.0564704 -5.575472 -5.7320514 0.2616069 -6.055902 -5.905591 -1.7243946 6.8165164 -2.195026 2.359017 -2.8792787 -0.9944743 -3.4194024 5.9946866 5.376941 0.45710295 2.5943677 1.2558507 7.301648 1.5153117 -13.582373 -3.948764 1.0211072 -4.9751987 -2.463855 -4.606152 0.5122927 -1.1841412 -4.4706087 3.78236 -0.86946577 2.617437 -0.39547864 3.0145566 2.4643402 3.1851652 -4.492873 12.871072 5.8401976 1.0687144 -8.441983 0.6055699 2.0969114 -0.46422344 -7.6920767 -4.6759257 3.2822492 5.27559 -12.1069565 -4.081359 -4.9278936 8.84646 0.5837106 -1.129495 -7.9910994 15.563366 -5.376791 0.3825587 -10.766283 -3.4612465 -0.41433373 1.9206814 6.0231686	DTDP-3-dehydro-4,6-dideoxy-D-glucose is a dTDP-sugar having 3-dehydro-4,6-dideoxy-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose.
5460636	0.2097721 0.03848821 0.24350362 -0.7259314 -0.8129967 -0.076125264 0.60450435 0.5291321 -0.13277867 0.15493292 0.61180055 -0.067472495 0.02146241 -0.023751449 0.36737326 -0.81726575 -0.28392154 -0.26362938 -0.5210761 0.69078183 -0.8100458 -0.65322113 -0.91946614 -0.19798197 -0.23624481 0.11620876 -0.15402612 -0.0067589656 0.25224978 -0.54373264 -0.25671086 -0.35467035 0.24692643 -0.056187496 0.26674527 0.046927966 0.066064365 -0.09655059 0.31056887 0.22689292 -0.66587687 -0.6010258 0.07664352 -0.14064513 0.5789663 0.62140304 0.64318407 -0.47921494 -0.8043226 -0.1369527 0.90477884 -0.07306337 0.37312242 0.7474532 0.19526759 0.40940967 0.24939339 -0.12353818 -0.1792818 0.17271288 0.35349035 -0.085121885 -0.20829839 -0.3295297 -0.1636907 0.7080636 0.4493542 -0.28830415 -0.28478247 -0.18183023 0.08027376 -0.29428363 -0.5973423 -0.60691047 -0.70974517 -0.34047097 -0.14293124 0.04226466 0.33919042 0.25648457 -0.58594507 -0.12431806 -0.40682623 -0.24216866 0.33614096 -0.23524266 0.22647458 0.26191264 0.35803097 0.3524791 -0.1925631 0.11403458 -0.43246272 -0.047206298 -0.15355437 0.39244583 0.6520247 0.035946146 -0.235505 0.3724084 0.7049696 -0.27159074 -0.25115824 -0.25999513 -0.46327275 -0.17706352 0.10255803 -0.018883184 0.113196805 -0.008688629 -0.22130288 0.096814945 0.06434747 0.3374388 0.24412823 0.40338853 0.1941551 -0.33201942 0.21371078 0.21734208 0.28437644 -0.48773178 -0.569692 0.32913148 -0.1747446 -0.22111812 -0.111647494 0.31007397 0.108659565 -0.23213595 0.51269156 -0.32919538 -0.7830897 0.2875025 0.42131224 0.559452 0.41253394 -0.66534644 0.5984907 -0.0698165 0.042575255 0.5396956 -0.17308527 0.13242574 0.8899941 -0.6914567 -0.1938211 0.76391804 0.441171 -0.048163727 0.12843531 -0.11719474 -0.41470897 -0.03166549 -0.021940649 0.10282215 0.45433927 -0.12047605 -0.6686325 0.16535932 0.12558681 0.24901198 -0.29290175 0.16676523 0.2449998 -1.1195762 0.8969977 0.34825873 -0.22300076 0.4678947 0.24742134 0.064507805 0.28359577 -0.16063565 0.25440267 -0.25400603 0.3352491 0.053702086 0.2515421 -0.030386806 0.21158522 0.16381253 -0.2193825 -0.124915525 -0.34924883 -0.038316622 -0.530926 0.90593934 0.088629246 0.20030639 0.2931538 0.5265495 -0.089174435 0.1471204 -0.61402273 -0.48474294 0.18007866 -0.1572831 0.1822151 0.012099184 -0.20012759 -0.7869818 0.5837992 0.48332414 -0.17386621 -0.26453546 -0.1442926 0.041446213 -0.021128207 0.1563449 -0.2572837 0.50608546 0.24973604 0.5581681 0.63771975 -0.6186854 -0.45567888 0.34779486 0.031522542 0.8495145 0.78560627 -0.13242178 -0.36965245 0.50103605 -0.56909674 -0.36286354 0.49051324 -0.35189056 0.30136514 -0.06956187 0.14121673 0.6573301 0.26308477 0.10681538 0.30314827 -0.30184543 -0.1892809 0.18215778 0.072535515 0.10854477 0.41562936 -0.68302065 -0.6257297 -0.036186896 0.4738999 0.2166961 0.4883596 0.23559165 -0.55230725 0.028500378 -0.11758179 0.28573522 0.7464556 0.22126558 -0.49946654 -0.094515264 0.086020336 -0.5639444 0.7957689 -0.31576297 -0.18623199 0.12359028 0.37801087 -0.08438012 0.009276092 -0.06871573 0.27552626 0.11203304 0.7849622 0.07019669 0.18447044 0.21060404 0.3626655 0.61481106 0.5883424 -0.42428434 0.4643396 0.025372922 -0.116473556 -0.064965025 -0.04577722 -0.36290807 -0.8393326 0.30110028 0.81719005 -0.43774295 -0.01669024 0.32733467 0.04208987 0.36086497 0.87733066 -0.24626999 0.22070338 -0.45743635 0.36201507 -0.28219604 0.051959477 0.35578132 0.5740544 -0.06852504	Hypoiodite is a monovalent inorganic anion obtained by deprotonation of hypoiodous acid. It is an iodine oxide, an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypoiodous acid.
72551534	13.026503 27.675314 8.841961 -17.403732 6.988836 -29.554966 -11.467523 20.099323 -8.819816 22.125172 32.434113 -23.860325 3.4330742 6.1383314 6.2721767 -16.22739 7.4967957 10.7273855 -44.934044 11.815765 -23.920958 -19.198711 -16.315998 -33.052635 -22.619719 19.661716 5.630956 32.184757 -16.151667 -21.804886 0.259403 -11.071195 -2.1759608 21.365435 35.591393 18.432425 -0.8939873 37.502647 -2.4838157 15.215587 -12.324002 -18.37588 -6.354094 -9.952632 -30.8738 3.4581628 5.3920703 3.4392707 -7.6894174 15.0988245 34.799416 7.503299 24.657417 19.351643 23.801804 -17.473713 1.7180469 -2.133716 -7.443827 -17.311064 4.4513507 -28.06585 6.785615 32.44142 6.7273088 0.0909859 7.6317368 0.54173166 11.434711 -11.123703 3.9522152 1.5159068 -23.631077 13.368189 -3.646077 6.542787 -19.667612 18.860836 10.870007 7.9345016 -16.404686 -10.2934065 2.255448 22.465578 6.1732364 -2.2708352 13.36567 9.187023 33.160107 -21.326845 0.62786996 8.01918 19.30046 -2.315632 -9.609749 -2.5291119 14.25284 -0.55213755 11.422725 14.956237 17.448101 13.758784 -18.205004 -1.4900196 -17.683832 7.302298 2.742672 0.67226195 16.469732 34.503765 -25.300417 2.9691088 -27.274096 -8.3469515 15.127062 2.1745853 -11.877353 9.578868 24.493483 28.003628 41.42674 0.37741363 -25.613071 0.5327477 24.059982 -51.575764 40.047867 35.263073 -5.189693 34.613716 29.947714 -15.056956 -21.920788 21.940271 35.200832 -4.918382 16.669346 1.6153401 43.495163 17.016718 -8.271847 -4.8155355 8.561467 23.223146 41.2605 -45.65496 -11.824103 43.292866 -34.68865 1.5034498 16.320513 -1.0803277 -34.541058 5.2963233 -13.058208 9.589194 19.766338 35.105225 44.84029 -12.750389 -28.084267 10.322921 -25.194685 -20.17528 24.79394 -7.610798 29.304361 28.818035 -22.810408 9.927902 9.343612 23.598408 8.161223 -3.2273457 0.16164806 -5.113067 42.4367 13.774484 -15.215818 -19.402916 2.3324394 4.3013606 -12.830668 -3.26961 23.397423 5.7718062 -7.809277 -4.687847 12.137834 13.5539255 16.371199 30.895943 -0.3575687 -4.634477 -5.462482 11.4881115 7.753631 5.8850446 7.5512624 2.804348 -14.056754 -9.418151 15.279748 17.765734 8.327138 -8.816547 4.0196133 -8.296082 15.15475 9.069631 -5.484966 4.932098 12.504687 -13.225831 2.799613 5.1187544 -7.5289683 -0.95979387 24.250404 -7.728461 -8.948658 5.4589696 -18.27479 12.275929 -44.866714 -3.367449 -15.526155 -3.9071512 -8.818912 9.864319 2.7399907 15.370172 -10.494287 -14.6896105 4.5921674 2.584156 36.08494 -6.9079533 -11.952134 -8.491979 3.7268574 -5.3645377 3.1721017 -11.4367075 13.495288 8.112826 3.4412138 -7.7345386 -9.760039 18.245783 25.830355 7.700138 3.850002 3.2618263 3.1435468 0.28267717 17.768538 -26.940733 -20.070292 -13.807817 4.4431744 -15.941634 -6.8258605 -10.82442 13.1487875 -3.1889935 12.27898 -6.5624905 23.57227 -10.236761 -10.651608 1.1278073 14.007328 3.1946447 17.623697 26.27026 -4.543535 -14.118654 15.03957 -5.5127697 -7.8884773 -1.9769208 -15.523983 0.26955205 25.997063 3.8628771 2.2186022 -12.407264 18.237421 7.7990737 25.35667 4.5393405 21.71993 -5.594411 11.829391 -20.753433 4.8826237 9.378147 9.04514 12.312512	(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA.
76972264	-0.25242954 11.176567 -10.062637 -2.522527 3.0327249 -13.908451 -16.873575 6.4667573 -1.519185 4.289209 9.087642 -14.899857 -5.1162214 18.481043 2.3742857 -3.6271465 8.355812 0.041067243 -19.118874 11.863955 -13.465894 -4.436014 -3.2335231 -11.610434 -0.89403677 -3.0011108 0.31733453 10.032745 -3.6869504 -5.1203113 -0.70188844 1.8095772 5.5597053 12.231234 1.1739173 6.1207905 7.7351346 6.707918 -2.377447 -3.9349425 -5.3507843 4.0795784 6.0972643 -5.435295 -6.326413 -2.9297569 11.79075 -8.981405 -0.29083693 5.465848 9.257429 2.6934724 6.2352176 6.2904305 -6.932915 2.5210683 -5.8943415 -8.263224 -8.6078 -4.869698 4.4955835 -0.16905534 -0.87717605 2.5016773 -6.897899 2.0778544 1.0473242 5.1053867 -1.3443872 7.2143836 2.3131056 1.3336496 -1.7982826 -2.4451401 -4.4529514 -6.152575 -3.7155058 14.283043 20.52868 12.9584055 4.552085 -10.587639 0.44817495 4.710111 -0.12873371 -7.0792418 0.15198985 1.9779794 17.332933 -7.9439683 -6.6651473 -12.969082 -3.00583 0.41216463 -1.9813097 5.3857403 3.671249 -4.930571 -11.799784 5.7624664 -3.8584802 -9.441569 -12.126176 -0.9962464 7.6793904 3.2166991 0.017330587 -2.753237 -0.948529 5.488842 -9.307495 -0.86286914 -0.6192216 -5.776889 13.210658 -10.642382 4.476037 5.5865216 2.8537233 14.011948 7.6532726 -5.8986754 -14.03241 -4.6823726 10.250464 -6.433507 16.445267 8.085863 -1.6148156 5.539623 11.559155 0.18223843 -18.152561 7.0873837 18.760618 5.902199 3.6971493 -6.858913 5.153151 11.625609 -4.5778694 -1.6726277 0.9650778 6.9452677 17.013027 -9.647215 -10.029749 10.229069 -10.260294 2.8306313 13.295656 -9.688485 -13.179759 2.1522794 -5.230431 -1.4298623 12.96648 3.191119 2.0680459 -10.01659 -2.209433 -5.377825 -13.105856 -1.5865072 5.2815037 -12.259281 20.6985 2.6045487 -6.271795 -5.2428093 0.27055413 -5.569686 18.258348 -4.232128 8.2199135 -4.0193324 8.384416 2.9778798 -5.1459 4.5760026 12.578369 2.6869333 -6.897605 -4.675943 11.043362 -0.3659463 -9.772269 4.5791035 2.223781 2.0879798 17.946072 -1.9893534 0.20448843 -2.954603 -8.891912 -4.454836 3.5568752 -3.8020926 -2.845687 1.05932 4.4458027 -13.479223 2.314069 4.784622 0.3391948 7.915614 1.0907816 -5.3904295 12.302258 9.537303 -3.6010342 13.598925 3.5706975 9.133774 13.499829 4.2967587 -2.494463 1.8776015 -9.89587 -6.266973 4.495989 -17.794132 -14.698802 -4.5488305 -11.642624 -5.3599577 7.388485 -5.0258045 6.6219926 -4.652099 3.0278192 18.867485 3.9390223 -3.5121503 -3.1256852 4.1729183 -1.3516972 6.157327 2.5409942 -1.5838668 1.872753 -13.207725 -11.619389 7.385098 -3.6950557 -5.434381 11.173533 4.1348457 -11.13749 -0.07076331 7.3176913 12.011656 11.7894335 0.43300384 -12.716262 0.9985473 7.0358233 -11.9650545 5.5254946 -11.944192 -3.9141912 -4.2838955 -7.1637645 9.313538 -14.128812 -5.187252 -2.0613217 0.56522113 0.104614526 7.766062 7.231063 -0.89181113 2.206491 14.214767 22.152744 -8.990527 4.192679 2.8036773 -2.4533317 -4.0749183 -13.841658 -9.173557 -6.5742164 11.355769 6.741759 -9.790025 3.8008385 -3.4492078 5.971703 -0.914191 5.4392123 -4.4709077 18.244194 -7.530427 1.8697486 -14.136603 3.0454185 4.2224655 3.6664107 8.286495	(S)-tosufloxacin tosylate hydrate is a hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It contains a (S)-tosufloxacin tosylate. It is an enantiomer of a (R)-tosufloxacin tosylate hydrate.
146037371	-2.7022824 2.102384 -2.240315 -0.3543703 -0.031775564 -3.6012852 -1.4166949 1.3501909 -1.624712 2.3559158 3.4446366 -5.5044374 -0.2723003 4.8049974 2.4922645 -0.72930264 2.8214686 1.001523 -5.9774637 1.4097872 -3.7825794 -4.851856 -1.2965118 -4.217972 -0.55345726 2.0148091 -0.7986589 5.2523913 -1.6302434 -3.0677044 -0.63039714 -1.9061055 1.9758767 3.164492 2.35306 1.625093 -0.5446258 -0.11010624 -1.5035654 -0.8245132 -1.6657783 0.79159355 2.4013932 -3.8911664 -2.9519296 -2.0580697 3.5827386 0.8224907 0.76926076 4.1061153 3.7563586 -1.6392888 3.009979 2.5409846 -0.70574677 0.95706713 -2.4764724 -1.6769218 -2.4116404 -0.030978952 -1.2031107 0.24177966 -1.0674077 3.2148945 -1.7160099 -0.7182071 1.4558296 2.2440124 -0.4271038 -0.15615608 -1.2942476 2.3567939 -3.1153533 -0.67415303 0.38786128 -2.9311633 -3.5169609 5.5694437 3.8555055 4.2476997 1.3214881 -2.903072 0.79632896 2.4929287 -0.25857195 -0.79007226 2.3064325 -2.0335624 5.328344 -2.0224366 0.7772888 -3.6010683 -0.24814206 0.114809826 -1.003742 1.9741488 0.8599115 1.4832402 -4.5972795 -2.1516438 -0.035539985 -4.026588 -4.797123 -1.160074 6.626272 1.617064 0.12151855 -3.8502398 0.2728197 4.0443754 -4.1893625 -1.9494371 -3.4557807 -1.5428883 5.5484204 -3.3878763 3.4552596 -1.4105573 2.4077697 4.8783293 1.7901299 0.24657726 -5.4200397 -1.6453266 6.5325127 -6.9112988 5.569981 3.3732884 -0.19715221 3.0968382 3.9010623 -1.1527946 -4.5998645 1.5407928 6.0228744 3.380604 0.99413145 -1.625409 4.474247 4.037266 -2.191594 -1.001511 0.6945858 4.5005274 7.1400375 -3.5733244 -1.8639106 2.8622835 -5.142982 0.13334534 3.959998 -2.3992412 -9.489876 0.23079132 -0.8465377 -0.20908761 5.1125355 1.5138842 2.0809178 -5.652338 -1.3600698 1.2403656 -3.805676 -1.3915982 1.5069427 -1.738131 8.368914 3.453548 -4.441475 -3.352386 0.28384796 2.821373 3.9111748 -0.9731975 0.9301779 -4.0384083 1.8309921 1.9036168 -2.9525313 1.053091 1.8290372 0.2603172 -4.416468 -2.8762133 3.4759748 -1.934096 -4.52626 2.6208532 1.7035365 0.43087995 5.608695 1.5024617 0.33649367 -1.656189 -2.2075462 0.4019013 2.7705932 0.13765016 0.44635904 0.29192597 -0.19816497 -5.101124 2.7609882 3.9017386 0.5095866 0.45280278 1.204561 -1.6344672 2.715999 2.1062956 0.30140886 3.9051394 0.87071997 -1.7072239 3.4748018 1.1398885 -1.1052933 1.9720749 -0.48670202 -1.4073004 3.342733 -6.9630437 -4.1271167 -1.2086279 -5.6827335 -2.1246326 2.303723 -1.6093048 -1.2252624 -0.5302465 0.65733844 5.8512406 1.1124989 -1.4177876 -1.208744 -0.35960484 0.92103934 0.10651009 0.55859464 -1.4824508 0.786998 -2.3447218 -2.7115378 1.2213382 -1.4589958 -3.2286043 0.6985116 0.9468973 -3.0012803 0.8839005 2.9896832 3.3373237 -0.57542527 1.333531 -2.0913568 2.414839 3.07015 -5.001822 0.42100167 -2.8552866 -2.106888 -1.9867531 -5.777572 1.1143506 -4.3646493 -1.3014643 0.51020044 1.6505015 2.8051052 1.8856136 1.003025 -1.922797 -1.340913 5.8355193 5.9360447 -3.278161 2.1137552 3.9733243 -0.35356674 -1.9718735 -6.214532 -4.735958 -3.4552948 3.8001213 4.0282927 -3.3078144 -1.1790259 1.1308932 6.4138727 1.4504027 1.6420716 -1.8411578 6.6994524 -0.57337654 -0.006880928 -4.8454523 3.0344338 -1.5665238 0.42388737 2.1372104	3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one(1+) is a primary ammonium ion that is the conjugate acid of 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one, obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of a 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one.
46885917	3.5451834 4.8654265 -2.5950143 -6.1838865 -2.2528126 -6.3645315 -3.9548106 4.3659625 0.9458918 6.5080485 8.342398 -7.7715473 0.13144825 8.051141 5.1553655 -2.6496453 12.170928 -0.08294059 -13.627567 5.1484356 -4.6009116 -14.611253 -4.8225384 -3.3768342 -1.669449 1.0526379 1.8937395 11.826653 -3.4576602 -8.492143 -0.47225797 -2.6463745 1.442443 8.288812 6.596254 3.9917297 -0.7396207 8.086848 -1.835848 0.8609347 -4.6594586 2.9089315 8.37257 -8.785246 -3.5523965 -1.0889974 3.485939 -1.2138268 -3.763755 7.83915 8.244029 -3.3100626 5.713938 4.7526374 0.24771795 6.8418097 -4.15078 2.5507438 -2.7355 -2.6364412 7.72968 -5.74999 -1.8679453 9.074449 -5.1615267 -2.1088383 4.1246586 6.106618 0.049172997 1.1407595 -2.3497145 1.1892933 -8.468232 0.30148154 0.9097656 -4.592236 -2.9771278 8.754066 7.4742427 9.476568 -2.8193846 -6.0154934 -2.0163677 7.884934 2.4541059 -5.6675186 0.9296844 -2.8722546 11.179919 -4.371897 3.0234168 -1.1458611 -2.7764895 2.8616517 -0.15268546 5.7794685 1.9140705 1.0814241 -9.240751 -1.8279135 0.37008548 -9.107568 -9.906259 -1.8243319 7.808218 3.1411965 -3.6449444 -10.066096 -2.79765 6.9098797 -8.979604 1.0620729 -0.6732011 -0.31837878 8.418485 -3.726885 2.7816317 -1.8729326 3.0105495 10.613851 3.9254706 -0.24228305 -6.8118043 -2.5082674 10.879178 -10.35955 9.9071245 5.1449113 -3.9100976 8.024536 4.9318323 1.0402696 -10.812442 3.5117426 11.500006 4.2363367 1.4083719 0.08059414 10.790818 9.831159 -3.5299067 -2.5587404 -1.1164056 5.060366 6.7262588 -9.161981 -7.9499044 4.988197 -7.03379 -0.110041276 2.3200252 -3.1298904 -12.729496 2.288958 -0.52501225 -0.33617422 8.545233 4.6648006 5.3528547 -7.257897 -6.7098856 0.3015862 -5.8350625 -4.606707 -0.62939584 -4.1121783 14.018965 5.4223733 -10.187007 -5.6555524 0.58251476 5.4789176 4.3721404 -2.001371 -0.21102288 -2.9453638 4.226243 5.2666516 -5.9398975 2.0799198 2.75194 0.4627113 -10.489108 0.023700133 6.8236966 -0.07334487 -9.96085 4.702696 -0.06413068 3.273826 9.778327 3.9322748 1.6898427 -4.627661 -1.8689696 0.029644117 8.863655 0.5161145 1.2477736 0.5970751 -1.0072328 -5.663832 4.1157765 8.353314 -0.037601504 0.9674182 5.9251795 -1.7700298 5.682427 6.2289987 -1.5548955 5.8410997 -2.1903183 -6.5640025 7.3456726 -0.5922842 -4.4444604 -0.94336224 1.613172 -0.23801573 4.6618743 -4.9204836 -7.33714 0.8689486 -5.999726 -4.195162 1.7984145 1.224435 1.8447046 0.81341213 2.3059516 5.914351 0.12128207 -5.2237573 -1.696054 3.0144336 3.1367583 -0.62547314 -2.0144238 -9.397764 -0.7950813 -1.3345749 -6.8078194 1.8496636 -3.3358352 -5.368807 0.5303931 2.6869557 -4.3940935 -1.8173637 5.16023 4.4676914 -1.1100949 0.93417823 -2.7485554 3.78177 7.4381304 -5.4539576 3.5739317 -4.6822205 -5.4236197 -5.2903204 -6.2826066 3.2037075 -5.694155 -3.587684 2.4935412 -0.5371194 4.2112308 -2.1658702 3.0265462 -0.4592628 -0.937204 12.583118 9.203627 -2.0567138 0.36043227 5.727317 -1.290103 -4.1084905 -11.626751 -5.0373116 -1.9828928 4.23061 4.3726287 -6.701734 -5.5160275 1.3726503 10.227626 2.1937659 5.852018 -3.40961 14.328625 1.8934865 -3.0549557 -11.953954 7.0021114 -2.3946266 4.351277 8.116752	Platensin A4 is a polycyclic cage that is the 3-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a tertiary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin.
72551519	9.047462 28.529238 5.3255854 -11.62532 5.767301 -29.693275 -8.660146 15.329029 -5.360576 20.381489 27.684422 -20.631262 2.8069015 10.649155 8.085098 -10.461299 11.943353 5.915756 -44.38291 17.122562 -20.063723 -18.460756 -17.088434 -24.865667 -21.738451 12.394133 6.2079263 28.870922 -11.537649 -18.87165 0.92526317 -5.802941 -1.6664673 19.400608 33.192177 15.455849 3.3590567 28.192776 -0.6788614 8.438862 -10.054734 -9.210436 -8.006972 -8.817946 -27.592407 2.6718702 6.739608 2.5050735 -5.108339 15.55473 28.567734 6.468429 19.497349 16.26876 20.906988 -11.557474 1.1608217 1.4255139 -7.540318 -17.953587 5.0014496 -22.870995 11.149497 29.365149 -1.022975 -0.03560955 7.971793 1.3666723 9.510191 -6.695056 4.9059386 4.858209 -24.169767 11.779996 -1.5082536 7.592036 -20.008245 18.599976 10.323288 8.978515 -13.011295 -7.4805703 2.7856526 20.582987 4.82301 -4.260105 11.601314 5.4606414 27.84191 -19.205667 -1.9319102 1.143672 16.079243 -0.0890791 -8.344795 -1.4689413 12.314242 -1.4488457 7.7428575 8.065057 15.090897 10.690717 -17.526339 -3.3255813 -8.742698 3.7501385 0.19124196 2.8291574 12.06483 29.586647 -22.905642 -2.8144324 -23.711426 -7.9269905 12.892891 -0.7683984 -11.958864 10.932971 20.164576 22.529457 31.585913 -0.14209804 -21.719053 0.76416135 21.120325 -40.446453 37.955563 29.645306 -10.644188 31.355684 23.623697 -7.6113725 -22.208416 21.829689 35.06609 -5.672876 11.498328 0.45324928 38.147896 19.740276 -5.2986455 -5.9077296 8.14843 21.057848 36.30219 -37.835335 -10.413107 36.189808 -31.930836 2.6815405 15.421928 -2.3806453 -33.906376 7.094361 -10.923547 8.021274 19.631289 29.8609 38.186256 -15.073548 -23.902115 7.193055 -23.483068 -14.802784 19.001822 -8.691559 32.206264 22.013058 -18.034502 3.7018645 6.226795 19.436333 11.939515 -2.8190591 1.3878868 -3.391604 36.570152 11.942213 -10.206143 -9.943705 1.3794606 0.60255325 -11.109806 -2.351698 23.470463 4.167837 -6.0322347 -6.280904 8.742685 6.1678963 17.05821 22.693153 3.7680156 -6.455536 -1.406788 14.407856 8.969438 0.7821729 3.8637316 1.1948084 -7.406299 -8.318106 14.653604 14.633351 8.113224 -3.137501 2.9079049 -9.874383 14.980634 9.856362 0.9726751 7.6701837 8.815099 -6.3293056 4.081802 8.3756485 -4.113897 1.0071646 18.561338 -7.295701 -8.168349 1.8667294 -13.342454 11.707506 -34.315678 -4.4996066 -15.554619 -0.2519014 -3.8018894 4.8258524 5.3990254 14.325143 -7.726768 -11.245061 2.996578 1.8783402 28.588192 -6.5885434 -12.677808 -11.859469 2.9311898 -1.6869853 1.2216938 -8.167201 12.655918 4.183228 -1.9864752 -9.025722 -8.461203 12.557801 23.751753 10.419113 3.9822633 3.6855872 1.8350015 1.858616 14.855122 -23.28218 -15.595178 -7.989164 1.6799474 -14.200064 -8.571337 -7.316815 9.238658 -1.750599 16.261177 -2.279786 18.44681 -9.06455 -5.5735903 3.1531882 10.549804 -0.5959707 19.790369 20.233368 -4.7730556 -11.572853 9.576492 -3.5168521 -6.0295806 0.6053328 -11.505753 3.891545 20.37656 -0.8360441 1.4006976 -11.355973 15.935123 2.4161065 17.513134 -2.6672204 20.258123 -7.5941195 6.9874024 -19.469715 0.5506097 9.422898 6.9711685 9.033046	(3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA(4-).
3294375	-2.5752208 8.605985 -3.3633466 -3.782703 4.3491287 -7.7965946 -12.236039 2.5939267 -7.1727266 4.452556 8.601238 -5.911841 0.57080907 9.633087 0.8160512 -1.4122092 5.304434 -1.4450153 -12.249674 7.6957374 -11.250604 -0.9418825 2.250717 -10.06456 -2.1895545 -2.3208058 0.9541137 7.265086 -0.02528736 -3.3281264 -2.5714219 1.9504263 4.6209655 6.3147087 -3.2959867 5.4229355 10.378465 2.6279144 -1.1649779 -1.183844 -5.234058 3.2803814 1.6214628 -5.5490384 -5.9305086 -6.703759 10.317896 -6.92224 -0.70662713 2.422428 9.874416 5.7202215 6.1251984 1.921519 -3.4928868 0.69133085 -1.185688 -8.457326 -7.2919416 -1.1448014 2.5202677 1.2999109 0.015130352 0.4009875 -0.8239054 3.7331655 1.5303233 -1.1126162 0.75383115 4.716067 -1.6121017 5.6345706 -2.3226762 2.652613 -5.7363396 -1.6095765 -2.9007382 5.4384794 10.509135 4.7502584 6.7562766 -5.253601 0.35308337 -1.8964162 0.45049074 -4.5758533 1.5533246 -0.43579224 11.901826 -0.968277 -7.527029 -13.993318 0.33937895 2.3465304 2.033778 1.5336326 3.9439044 -2.348356 -9.2851515 3.7653115 -0.61471874 -3.9917912 -3.312655 -3.7376432 0.6298955 4.351834 0.2233235 -2.3069153 1.7024537 5.3549914 -6.4870157 -5.311945 -4.2927446 -3.867758 3.2567794 -6.532244 1.1577822 3.5824647 -0.42054725 5.141863 4.7713795 -7.1401415 -7.4739633 -3.3914618 8.667158 -7.580816 10.156021 9.700695 0.82438546 3.546053 8.6944275 -2.03846 -13.002046 5.374177 8.628054 6.5554523 -4.1004343 -8.241493 0.37703034 4.221345 -1.8759243 1.1357796 2.6376162 8.008652 13.310025 -13.202604 -4.0889797 4.2198734 -9.446531 3.9393246 10.021769 -9.888459 -10.532403 4.9941974 -3.0675154 -2.6052322 5.5664454 2.5621512 0.8073603 -9.146402 0.4632884 -3.2924433 -5.6880407 -2.0092077 3.2903845 -5.036485 15.09203 1.9301267 -3.969898 -5.571493 -2.3301542 -4.45531 12.376567 -1.5576996 10.093799 -9.002353 8.344994 -1.3704946 -7.664523 2.2489321 14.049587 1.1632255 -4.23764 -2.1655653 9.108386 1.4500492 -11.371395 3.3016057 -0.00884933 2.2509127 15.269964 -2.8445454 -1.2100025 -7.838824 -5.609161 -4.5885696 3.9775298 -0.9107742 -2.6669865 2.0072854 2.811009 -9.769559 2.0128028 3.023979 -0.7073668 3.3455606 -2.8008823 -3.0221124 10.065607 4.9609213 -3.8747196 10.172432 3.3254826 6.3638725 10.389176 5.2308173 -6.600721 5.7376804 -5.582554 -3.8515942 7.130088 -12.618203 -12.207856 -7.1221075 -9.680111 0.7893777 8.6737 -2.3014178 3.4930642 -3.17696 3.3804858 17.109753 2.7093513 -5.6893473 -3.242806 3.7402356 -3.879462 3.796227 3.5169723 -1.038575 2.5581093 -4.3569083 -3.6085832 4.7774267 -1.0052973 -2.928988 7.797076 2.492394 -8.848777 3.4872217 2.465151 11.681463 10.965647 -1.9968065 -11.764092 1.3487353 5.304649 -7.7062364 2.830447 -8.015299 -4.2273393 -0.8904526 -6.3633456 4.487134 -9.9623995 -3.7059562 -2.5334585 1.9242803 0.98630714 4.592995 4.8844457 -1.1714692 5.013909 9.311584 18.183758 -8.594936 4.129316 5.9683013 0.10235678 -0.5992676 -12.077203 -7.8437304 -9.387968 9.5889845 4.557334 -1.8829062 3.704497 -6.86427 2.678092 -0.8284115 4.53748 3.1422231 10.294382 -4.2503524 3.914864 -9.255705 1.1964235 6.4997473 1.5440679 6.374791	Picolinafen is a pyridinecarboxamide resulting from the formal condensation of the carboxy group of 6-(m-trifluoromethylphenoxy)picolinic acid with the amino group of p-fluoroaniline. A carotenoid biosynthesis inhibitor, it is used as a herbicide for the control of broad-leaved weeds in cereal crops. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a pyridinecarboxamide, a member of (trifluoromethyl)benzenes, an aromatic ether and a member of monofluorobenzenes.
101864665	1.107924 5.6192675 -0.04280871 -5.1271114 -2.9079309 -5.459084 -3.884387 0.44598007 -5.392069 4.411943 6.46167 -7.8923087 0.65399724 2.5917535 -0.8500214 -2.1011982 3.5519428 0.8819017 -8.475138 4.612698 -6.035241 -6.0458827 -3.1330366 -6.949022 -4.504223 4.263933 2.4763315 9.954084 -1.8761681 -5.399433 1.1406379 -5.2565694 -1.9561224 6.319374 8.875626 4.1293077 -2.6451201 6.029363 -1.4470206 5.3428135 -2.8390908 -3.8322818 0.2640205 -1.6584908 -6.1821704 -0.9242023 1.178236 0.82543445 -1.8043969 7.3456807 5.5552583 1.9093648 3.337101 3.5975266 3.2825453 0.010238856 1.4961278 1.9125125 -1.4078369 -3.1249352 -0.73782146 -6.299843 1.3190596 8.590365 -0.75295925 0.25560182 5.1347914 3.7448788 2.4473474 -4.2683716 -0.49402392 2.6579845 -4.7516747 -1.5844353 0.67337084 -1.881084 -4.2590957 7.1537194 2.2738082 3.9741564 -4.807423 -2.7980134 -0.7628535 7.0476184 3.7662895 -2.7787244 -0.15706778 0.33942774 10.280922 -6.0797358 1.401489 1.3139813 1.8419749 0.66543794 -2.8082511 3.3930805 -1.3881308 1.9321985 -2.0313592 -0.475456 1.9132159 -1.5051904 -6.581186 -2.3374333 1.1598707 0.4168665 -3.3513792 -0.79633534 -1.2068628 7.4460115 -5.6063886 -3.87893 -6.8838587 -1.3608813 2.4950573 -1.484025 -1.3004051 5.107663 4.1666107 7.1342597 5.9752917 1.5015484 -3.3366787 -1.1863827 6.2383547 -10.994788 10.756577 9.3922615 -3.364421 5.8903594 9.069136 -1.488508 -6.710167 4.8941436 7.9645762 -0.12879154 3.2820988 1.9430597 12.03606 3.902689 -3.1600566 -1.7873328 0.10065391 5.852442 6.705944 -8.574149 -2.8294783 6.579183 -5.085543 -0.034595862 -0.18509582 -1.0091898 -9.101859 0.9699361 -0.797015 -0.8205297 6.2984977 3.9834225 10.248042 -4.9513774 -10.543125 2.661931 -4.4659114 -6.353678 2.070639 -3.9576333 8.333347 5.9346538 -5.7783957 1.6918821 -1.3454697 6.3715773 1.6019818 2.0228393 -2.5771408 -1.9724622 7.227706 8.362185 -6.950969 -5.5999475 2.26639 0.87644684 -6.3248954 2.7674289 6.5682654 0.36904177 -1.6624326 1.4676547 3.3954866 5.11037 4.47185 7.2714224 2.939115 -2.3906145 0.10778692 2.7970655 5.327407 3.438257 2.3646882 0.46870732 -1.2403574 -1.2776504 3.8881721 5.5978966 1.2965832 -1.1606898 2.91986 -0.083815426 1.0775647 2.4638557 1.6837643 -0.2669087 3.097446 -4.315849 3.5896497 1.0571729 -3.7988033 -4.50838 1.8457452 -1.6939038 0.3181865 2.051163 -5.3528147 4.579196 -9.486806 0.08235704 -3.7885222 1.2851989 -5.7176123 1.4048939 2.753127 -0.02179721 -3.0645146 -3.0904 2.3632963 1.5087326 6.3838735 -0.9288145 -4.0632334 -2.3606365 -2.2274752 -1.2946023 -1.053362 -0.50004834 1.3371563 -1.2668982 -0.7485544 -0.35098207 -4.18859 2.4258025 8.662722 2.1371582 -2.308107 2.8260062 0.47425476 -1.62067 7.6574287 -3.0042424 -2.8663065 -1.6452851 0.012861669 -5.470052 -3.4543033 0.11363719 -0.43555945 0.7593475 3.8845437 -0.7749514 7.162521 -2.8845966 -2.644707 -1.7620182 -0.26753533 1.9409081 5.433755 3.168516 -1.0791031 -1.7109438 0.63483584 -4.5035977 -7.387243 1.7349436 -0.46173632 2.4223092 6.959288 -0.65012515 -1.4859935 -1.216198 6.5996695 2.3249347 4.925799 -2.7255023 7.6011243 -3.364115 -0.40573138 -7.454875 1.9764 -1.4305687 1.831377 4.5240965	N-[(+)-12-hydroxy-7-isojasmonyl]isoleucine is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-12-hydroxy-7-isojasmonic acid with the amino group of L-isoleucine. It has a role as a Brassica napus metabolite. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide, a homoallylic alcohol and a primary alcohol. It derives from a tuberonic acid. It is a conjugate acid of a N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate.
124343	-1.367683 2.5140548 -1.5017153 -1.3538609 0.95615494 -4.038834 -2.080376 2.1088061 0.30890286 0.61687136 0.90364194 -3.339775 1.382886 1.5771062 0.95224005 -1.0253046 0.72027063 0.21342716 -6.1191797 1.9635454 -1.2970438 -1.7647706 -1.6954082 -1.9414376 -0.35165513 -0.6679765 -0.34724057 1.5082362 -0.9351404 -2.0336387 0.02490922 -0.33367312 1.576033 1.7717222 1.8437235 1.0807208 0.0022527575 1.4342437 1.84408 0.7757458 -1.3398347 0.3330568 -1.4589825 -1.9310666 -2.3282232 -0.45620933 0.86038274 0.18356144 -0.2603311 1.8064705 1.937018 -0.48845074 1.1575897 1.9846985 0.37667912 -1.1820207 -0.7505046 -2.3426816 -2.3915915 -1.3895692 -1.2728542 -0.28113484 0.81050694 0.40411967 -2.6639955 1.1612554 0.1399573 1.8364261 -1.330017 1.8068916 1.2814628 1.2164795 -2.7960877 -1.7196734 -1.5317378 -0.36705112 -2.5240629 0.6218404 1.8594271 4.5515566 -0.011539236 -1.4280668 -0.47572756 2.537771 -0.27215797 0.19485056 1.4453995 0.029963033 0.6466955 -1.1191028 -2.3785148 -0.2550046 -0.6385841 0.47944742 -0.8809613 0.3632155 -0.42903027 -0.5350739 -2.2571242 -0.85736114 0.5564443 -1.3070328 -3.1463377 -0.8332836 2.3100162 -1.4264416 2.0651693 -0.95715266 -0.7534893 0.8724142 0.08820963 -1.479522 -1.1058921 -0.53322744 3.6611786 -1.9644724 3.0019162 0.79396296 2.055122 2.7450747 1.4065983 -0.9078171 -3.572374 -0.15454921 1.8543415 -1.8380129 4.143983 1.3779013 0.8470359 1.5925088 3.4067876 -0.07438991 -3.8035383 1.9938579 4.929205 1.4540858 0.018257111 -1.9493574 4.4122324 4.5072017 0.2138409 -1.928884 0.3274292 2.8254442 3.4503555 -2.3387988 -1.0879116 2.236701 -4.298727 0.5518155 2.471717 1.3849889 -5.821107 -0.3755085 -0.2758565 -1.0146917 4.2084045 0.67662835 1.0819182 -2.9400136 -1.2848012 0.5915681 -1.850305 -1.255276 2.1377115 -4.267748 4.519185 1.5185791 -0.6952436 -1.4351301 -2.1360457 -0.21169275 3.5075958 -1.438662 1.7021549 -0.9219322 0.70845723 0.84900093 0.06510529 -0.21533576 2.067783 -2.103571 -1.1373377 -1.4475042 3.052265 -2.3869193 -2.4316478 1.0702845 -0.096932955 -0.0813511 6.077886 1.2864705 -0.31104273 -0.48489162 -3.3589668 0.69244593 1.2642341 -1.3174529 -0.1430847 -1.2831256 0.68549275 -3.9406362 1.4796593 1.5568656 -0.81199265 0.89850086 1.590577 -0.021963395 3.0353217 2.7940118 0.45924443 3.4168446 1.239904 0.9865371 3.2725177 1.686836 -0.3564594 1.7729896 -0.17050275 -0.17530686 0.5794014 -3.5177782 -2.2143035 0.20799074 -3.395061 -0.4765925 0.6241021 -3.161574 0.25255615 -1.8189663 -1.1691535 1.9880064 -0.81502086 -0.90165645 -0.16312714 1.080688 1.1583757 -0.63737404 1.2382216 -0.46520013 1.4721828 -1.5733708 -2.7687414 0.2606119 0.47951627 -2.3101673 1.1734734 0.8325609 0.24715409 0.46366954 2.9574914 0.88049686 -0.4905137 1.4151058 -1.1362038 2.2564306 1.4153378 -4.6471066 1.1262243 -1.9345971 -0.74725586 -2.6173446 -1.9968988 0.5482399 -1.9448997 0.50805193 0.6968911 2.420178 1.0191412 0.28158957 -0.32674176 0.7302016 1.4568456 3.6217563 2.3528454 -1.9217465 2.0571837 1.093374 -0.956504 -1.4170777 -1.1940411 -2.0588048 -1.0436136 0.4433969 1.2566305 -3.0386472 0.71924675 -0.2033642 1.1180868 -2.674257 2.0273404 -0.5876877 1.1333511 -0.75789165 0.19293827 -1.7555422 1.0676144 0.4691416 1.372719 1.5598047	5-hydroxyimidazole-4-carboxamide is a hydroxyimidazole that is 5-hydroxyimidazole in which the hydrogen at position 4 is replaced by an aminocarbonyl group. It has a role as an antineoplastic agent. It is a monocarboxylic acid amide and a hydroxyimidazole.
21756330	0.16020773 -1.6011481 -1.3669857 -1.5517493 -3.171606 -4.463631 -3.811971 4.966723 -1.716099 5.1500025 8.183465 -4.3699107 1.1275102 9.7280035 5.054779 -3.9241164 8.835787 0.42528868 -11.27353 1.5234131 -7.1648984 -3.3234491 3.3615284 -7.6919374 -1.7480668 -4.4876513 1.371507 9.7247505 -7.222654 -2.0940895 -1.018342 0.38874334 4.571598 8.768158 0.075468704 6.639358 4.872823 1.2295959 -2.2939844 0.7794386 -0.52879626 1.3782064 2.2931428 -5.5773053 -1.954279 -0.22733006 12.469183 -5.1144485 -1.7164862 4.965982 5.595795 1.240957 7.2378893 3.0329494 -1.2475181 6.528504 -3.4549098 -4.266868 -3.4926856 -2.5177917 4.3505006 -2.2928824 0.95745754 3.0085113 -2.967398 -1.2364287 3.0221643 2.4379034 0.31441742 2.39597 -0.11979754 1.7135519 -3.641849 3.7446816 -0.69032586 -1.0233924 -5.902285 4.291013 9.896976 5.6064315 2.3192253 -0.56922275 1.1086872 1.911058 -0.11955303 -1.8967162 0.31577247 0.5127753 6.9972224 -1.3043438 -1.7411294 -6.325518 -0.35393083 3.3362815 1.9704615 4.63464 6.14988 3.3829544 -2.5630429 4.180984 -4.3469167 -0.93824303 -0.4668082 1.4014664 0.86411405 0.32485247 -4.011281 -0.94934106 5.1752386 4.235605 -10.010461 -4.208302 -5.485675 -6.5273695 1.2389493 -0.109676525 2.4092643 0.48761982 -0.3415838 8.470367 2.12371 -2.0148768 -2.1442752 -4.69897 3.6300662 -5.9967523 5.43521 4.0291886 0.5312482 7.467519 4.0585876 -2.7569337 -6.1820893 0.17457783 2.927412 1.7573551 -0.6321855 -1.0269511 2.0797727 5.5602813 -8.624058 -3.1880383 1.2138444 3.5094903 11.370767 -7.872067 -4.5832005 3.9216352 -6.6428537 1.253089 6.5529213 -8.555059 -9.766659 3.552516 -2.5541923 0.13116887 -0.92992973 0.33758518 1.6919721 -4.729838 2.482375 0.84467506 -6.5140114 -2.0316617 1.7357137 -0.26930186 7.3049808 6.4231224 -4.2966175 -5.304727 4.8652105 4.160092 3.9853897 -1.0821372 3.66806 -3.831459 7.835744 4.839347 -5.1867914 1.9260807 8.628321 -0.9230614 -3.0847204 -0.176138 2.1441102 -0.44679695 -5.1568837 3.7430015 -1.1250381 0.0464831 6.1949325 -0.15734477 1.5338422 -1.5400771 0.54944587 -0.8059529 0.82650954 -4.452424 -1.3178332 -0.16574103 0.26671752 -9.723478 3.9114497 2.144436 -3.8903425 4.7111917 -1.9046783 -2.499774 7.3633003 2.8164387 -0.047674865 7.226858 -1.4088914 4.8854704 4.0743003 3.3501523 -0.91815805 4.4331427 -0.8392116 0.32716826 2.4322307 -8.150114 -6.7072 -3.218782 -6.173014 -3.5761628 5.7348194 -0.39810324 5.481609 -2.7361093 3.5185425 11.9647455 1.6040629 -0.5284395 -1.9237161 0.08234182 -0.55516446 1.480964 2.340172 -3.0406883 2.1981554 -2.0457678 0.13551626 -1.4904635 -1.2795134 3.26 6.748449 0.0028634332 -5.697223 1.8624736 0.4890592 10.253974 7.987982 -0.1739083 -8.370784 -1.1986048 1.48542 -3.54768 2.4231887 -3.7246294 -0.33188254 1.0688434 -4.627139 1.5605147 -5.628716 -1.9337938 0.02768632 2.058865 2.6710234 5.7208424 4.856024 -4.5450335 1.4103465 10.093453 10.141375 -6.6448936 0.24745487 6.9655437 1.48959 -1.2103169 -10.631733 -5.8767295 -9.767714 6.3238106 6.265199 -3.9985428 2.2657423 -2.7128804 8.377576 3.4122477 7.662608 1.515741 10.895656 -4.8537393 -0.30044073 -6.857673 -0.4636006 6.987812 2.4693499 1.267906	Dibunate is a naphthalenemonosulfonate obtained by the deprotonation of the sulfonic acid group of dibunic acid. It has a role as an antitussive. It is a conjugate base of a dibunic acid.
16126783	6.374005 13.403346 1.2698661 -7.306333 -5.016649 -9.444677 -9.280481 3.1410823 -12.250074 8.712492 14.60828 -7.762261 5.753206 6.42439 4.390852 -5.619941 7.4999285 5.161186 -19.337046 6.6083274 -3.9910598 -6.718815 -1.79422 -9.097173 -9.352565 4.7156496 8.036781 13.6016245 -6.397451 -9.125613 -0.45582044 -4.745117 -5.469673 6.207926 17.088633 9.470402 1.2325408 4.7118845 -0.25012484 4.2728624 1.5782461 -5.247119 -1.0004598 0.15124716 -7.8888803 5.776352 -0.6228929 2.0363264 -3.964076 2.065052 8.684313 7.2774005 5.073044 5.8423615 0.34119022 -3.5155559 -3.403349 3.3898177 2.3106105 -7.17321 1.4443462 -8.707387 -0.5122143 9.921062 1.5127447 0.3495522 5.62955 0.2620961 4.919721 -10.818117 9.100961 0.7541112 -7.324026 0.07196538 -2.40096 3.2883081 -7.8169317 8.767635 4.146132 5.6277385 -4.330047 1.5730128 2.87537 12.236611 2.176261 -3.6075356 -4.4938583 -2.3362842 11.95336 -5.494791 4.473226 0.63406664 7.988277 -1.8972895 -1.6235588 4.3562636 -2.5177548 1.0255879 -3.3203926 2.327841 6.0940843 -1.2283916 -7.509713 -4.094461 -3.7836902 5.3508425 -5.1137395 4.452253 3.8247688 4.4914117 -5.589023 -3.0722516 -13.075515 -7.4537225 -1.1116282 0.34261662 -10.91145 9.863963 6.0661287 11.3192215 12.594611 -0.65896475 5.0261793 3.850602 9.906483 -17.724974 10.981079 13.550037 -7.2034307 8.307531 9.692712 -3.3584955 -5.6642413 2.304579 9.806414 -8.451484 1.0815247 -0.5205417 14.293664 4.1870375 -1.5676765 0.43337977 4.6697807 6.62193 9.635996 -16.61089 -4.46051 7.489175 -7.0648174 -3.4312546 -3.2933922 -3.862143 -12.66914 5.0942554 2.5339217 -2.8020086 -2.0035393 10.455972 14.630557 -2.6086767 -11.269281 9.745722 2.1570842 -5.561376 9.886745 1.3745733 4.7386866 10.135937 -1.619457 4.841316 -2.9000947 13.2233095 -1.1801436 2.8920026 -4.5792933 5.2681046 14.703669 5.1300898 -4.638527 -5.3957386 2.2456567 1.6582226 -11.550349 -1.1483452 6.492603 3.6414638 -6.7626524 -2.8665144 3.4217691 6.570881 4.4457493 12.423597 3.2392628 -5.8767333 7.3509517 8.212776 9.794915 1.7692946 6.7809916 2.01597 5.069502 4.2534456 1.135426 -2.2582521 4.4332237 -3.9752247 0.9112763 -8.616114 7.15902 -4.462373 1.551276 4.3213315 8.622206 -6.6729994 5.5449424 -3.3156204 2.3277304 -7.456846 6.8315663 -4.3858833 -2.4604752 9.840177 -4.197023 4.2299 -14.19792 4.9005046 -9.694711 0.72760236 -3.695737 7.6357746 5.2220044 2.962789 2.6237342 -4.0394344 5.4547834 -5.651225 4.409054 -5.775069 -9.031426 -13.084699 -5.8323307 -2.5583804 1.7194958 -6.6585317 2.1523736 7.9954767 -6.7348194 -0.51776534 -5.220648 10.358833 9.2620735 3.9546456 0.962356 4.3375573 2.9882722 -7.800565 11.292044 0.8642719 -10.438511 -5.120996 6.7455225 -7.0616884 -5.1053905 -4.7109456 0.59947157 5.6059155 13.312058 -1.8651516 9.240913 -3.2124274 -3.3503783 -2.8764262 -2.0828679 1.2117898 1.20482 13.841694 -0.4294857 4.488418 7.0056276 -4.4159184 -9.403596 10.055141 -3.589634 5.7250376 9.388138 6.617989 -0.9110911 -1.2553202 10.174515 8.958543 5.761505 1.9632235 5.04069 -3.9682477 0.21463358 -0.6842865 -1.6541154 4.1582966 3.969889 1.831895	Aspirin-triggered resolvin D1 is a member of the class of resolvins that consists of docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid carrying three hydroxy substituents at positions 7, 8, and 17 (the 7S,8R,17S-stereoisomer). It has a role as an anti-inflammatory agent, an antiviral agent, an analgesic, a TGFbeta receptor antagonist, a nephroprotective agent, an anti-allergic agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
11330035	3.6038613 5.9442453 -0.09921128 -6.786844 -8.049027 -8.594876 -6.042868 1.969464 3.872834 9.911285 5.5582848 -4.2134295 1.0183564 10.485599 3.1891935 -1.6813217 12.517427 -4.6403737 -15.875767 6.530963 -4.2524023 -14.46681 -8.746478 -3.7543004 -11.689727 -3.504844 2.114502 18.089022 -1.4889479 -7.327753 2.7057996 -3.1121466 -5.090998 7.8789797 15.229627 -0.17202984 -2.6668153 11.1360855 -2.0471396 -0.5828667 -3.4654279 6.4838305 7.327614 -5.862049 -4.2817116 -8.011967 -0.07446849 0.4453634 0.6495478 11.243637 11.153224 -7.665895 8.74956 2.1029217 8.469521 3.7691584 -3.4045746 4.687077 -3.7198539 -1.9899905 4.5347705 -7.9951906 -2.010287 18.103424 -5.6705976 2.00284 6.012715 1.2846062 8.390995 -3.8715672 -3.269583 7.0340557 -13.79339 3.1299245 -0.17216808 -3.282713 -15.054238 12.056472 4.0575542 10.854346 -11.016794 -0.08368936 -0.4759755 9.529551 3.6426528 -7.110607 3.8014314 -3.500738 16.018244 -4.9592223 -1.9088291 4.547875 0.5725308 5.3241796 -4.3983293 1.3448057 6.0017586 1.9660653 -1.1941773 -5.2965508 6.272842 -8.127124 -9.515679 -2.4612794 0.8310665 5.5464244 -4.64437 -14.1005745 -2.7800112 10.596906 -6.781443 -0.37115556 -4.8730764 -0.2637573 5.761712 -4.283824 0.25998688 3.8501568 8.68508 7.8192368 4.9340754 2.0394886 -1.6260226 -2.6567063 7.3395147 -19.771118 14.991595 6.3204017 -4.6443086 8.93862 7.80052 -0.6225276 -15.121853 10.7269745 13.749972 3.4129632 1.3973775 3.1774 16.661041 11.421303 -7.4175806 -1.5426569 -5.293972 3.7583632 10.411622 -16.749947 -4.801175 8.234219 -12.116551 0.71075267 -2.436377 0.19367534 -14.2027645 5.2760954 5.2061977 -0.3176695 7.3389354 11.891598 15.621362 -6.858896 -14.788032 4.46445 -3.2597103 -8.751874 -4.782295 -1.2028298 14.685834 10.953229 -14.675321 1.1103568 5.250733 13.043695 -0.11752766 5.5342813 -4.359099 -5.2314816 8.133 11.560105 -4.2877693 -4.6193485 0.933897 3.0709352 -8.263364 -0.027019475 5.818586 -2.7968376 -13.008297 3.226143 3.3750691 4.6943755 9.589041 9.518809 2.5123482 -2.192402 5.7986984 -1.751419 10.228596 1.0508381 3.9109132 6.7535486 -3.2301369 -1.4770663 5.9389744 12.094797 0.24795866 -0.10969478 6.976946 1.0192198 6.3849845 8.539579 0.39768562 -2.3716788 -5.1345124 -9.8804035 -1.1571352 3.3661022 -2.0971773 -2.583212 7.058958 1.5193754 0.7370817 2.8094122 -6.400751 6.715114 -9.985094 -2.3561678 -6.206977 6.820082 0.46614456 6.6804323 4.6396585 4.302131 2.0792947 -8.55911 4.047169 4.8176765 8.737984 -2.5127263 -8.039798 -8.511594 -3.9734385 5.8355403 0.25533473 -2.1880796 -0.5132578 -2.374506 -1.7298992 0.39823633 -5.7256813 -6.0039864 2.4630098 2.903887 -5.2134285 -0.48446977 3.1792326 5.580628 3.9929497 -7.456059 1.2731667 3.0960288 -5.273618 -2.1872618 -4.023178 -5.6535645 -2.9316802 -0.038335577 0.29474306 0.13459522 5.0544915 -3.5618725 -2.7670481 -4.7616673 0.4983307 7.859343 7.60039 -1.6258833 -1.1875112 0.72239566 2.2061899 -3.2211962 -14.065796 -1.2588916 -4.0464053 4.676415 2.339725 -6.3908577 -5.3852434 -4.7311573 8.00812 3.5092168 7.8168707 -0.7493851 16.919483 0.2158275 -3.2222028 -16.999653 1.534461 -2.4749005 1.1067737 9.433081	Caseargrewiin A is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an organic heterotricyclic compound, an acetate ester, a diterpenoid and a cyclic ether.
10741	-3.254894 1.2302842 0.6928463 -1.3834813 -0.26246473 -4.0243435 -3.6413658 -1.4016507 -0.25370798 1.2948806 5.3033924 -5.1696787 0.42747492 8.23001 4.314049 0.17311803 2.980386 0.009460419 -7.408389 4.4118633 -0.87930834 -2.4963653 1.2460161 -3.7218616 -0.9479149 0.03579782 -0.6893426 6.331207 -1.2844096 -0.70392215 1.8878117 -1.4344094 2.314487 2.8034286 0.89472747 3.026742 -0.46432313 1.937248 0.7867191 -1.0966059 -0.6477184 1.2388227 -1.2338033 -4.558199 2.3575163 -4.010044 3.854098 -3.2904363 2.2595797 4.2300835 3.1752276 -1.8763376 2.305469 2.0853205 0.07272897 1.4012704 -2.4604876 -1.2490205 -2.476984 -1.9068179 -3.2073452 -2.1993248 -1.9886994 3.3053143 0.8911383 -2.7856157 0.61237776 0.06959092 -0.022215366 2.144153 1.228333 -0.51750064 -0.19770212 1.4113575 -1.5879941 -1.609482 -4.0933743 6.5252795 3.5503163 3.8372774 -0.60317594 -2.7929718 -0.66098833 -0.41857582 1.6351179 -0.60638607 -1.3661922 -2.581488 6.9495153 -1.7483677 -1.7862594 -2.1197207 0.97737974 -0.63152605 2.7557664 1.3667145 1.4949468 1.2527173 -1.038875 -0.28212842 0.9810977 -4.220056 -4.194826 -2.0296662 1.3481708 2.0186527 0.3469855 -3.7769392 1.7611538 0.79759693 -2.3533578 -1.1107534 -2.664516 -1.2845874 4.1611395 -1.840311 0.66735184 -0.14038712 0.6249504 2.347097 3.1515014 0.7359384 -2.564712 -0.07004821 3.8787408 -5.270433 3.7392285 2.707056 -3.249774 1.5707479 1.4550841 0.9852657 -5.14536 1.0439063 5.5915766 3.3316722 0.045004994 -0.8050656 4.081505 4.2156024 -3.9698937 -0.63782275 -1.7295097 1.4373741 5.4436975 -5.5485754 -1.6708564 0.63320774 -3.3496242 2.540006 4.341781 -1.1816703 -8.006019 1.8515377 -1.5052696 3.4687202 4.5654902 0.96196413 2.2726007 -3.8590956 -4.1573577 0.44247746 -1.3960443 -1.4689722 5.638725 -2.422304 6.1064262 3.387025 -1.7950076 -1.416649 1.7384403 1.5885835 3.1043477 -1.4227678 1.4634253 -1.0664488 2.8864667 2.8530743 -3.4779506 0.007864669 1.8091847 -0.620267 -3.8820245 -1.7878708 3.140979 -2.409191 -2.608537 2.048987 0.40780404 1.5898023 1.0406548 -0.7637944 1.1681564 -0.13604888 -2.178752 0.74043274 1.1693377 -2.3031228 0.77417076 -0.5843501 1.7682518 -2.2278368 2.2745326 2.4385676 0.016405996 -0.55905044 -1.3396723 0.1722873 2.245039 2.6346595 -1.4891846 2.7651877 -0.07118307 -1.669646 1.8813082 -0.081568286 -1.2051715 3.6665063 0.92447484 -1.3028042 2.405921 -3.9544916 -2.7914152 1.3805594 -3.4160628 -1.6823053 3.9072933 -0.63771135 -0.3804021 -2.7551138 1.6094265 4.8835135 -0.48852763 -1.8297426 -1.1012733 0.81642985 -1.2127744 0.23716247 -0.5158649 -0.71724993 -0.22432335 -2.0765176 -0.858637 -0.6139575 1.7379261 -0.5237529 1.2726326 -0.38829327 -0.8537846 0.90425456 -0.61377144 2.5350223 3.1426315 0.2105782 -1.5420983 -1.6781182 0.08429554 -3.6163027 0.5065163 -2.0666428 -1.4373753 -3.7016823 -2.452607 2.086231 -2.6083953 0.052787036 -0.8321293 1.1465966 0.0061139464 2.1852276 1.1041733 -2.0349696 0.25236577 4.2498527 5.700701 -1.3339663 2.488776 2.74902 2.482352 -0.24683243 -5.3718266 -3.1409516 -4.8727636 3.238747 5.1444016 -2.8699422 2.9582067 0.18134831 3.5667748 -0.033626825 0.72591376 0.7098979 5.1119404 -1.5138868 1.5887028 -2.7912211 -0.26002675 -1.2700456 1.7270854 3.8528106	Syringyl alcohol is a member of the class of phenols that is phenol substituted by a hydroxymethyl group at position 4 and methoxy groups at positions 2 and 6 respectively. It is a member of phenols, a dimethoxybenzene and a member of benzyl alcohols.
52921680	2.2697797 4.886451 2.1545427 -7.1166573 1.149128 -6.9742236 -2.7485285 4.849624 -5.7514887 3.094958 5.489417 -9.246652 0.2660483 -3.306243 -2.4533584 -4.283377 -1.4583261 3.286658 -8.683181 1.061927 -7.3488307 -5.1697474 1.3228419 -11.465484 -2.1843877 4.6046534 1.5091811 8.19332 -5.1975946 -6.830056 0.28648722 -6.351325 -2.9295065 6.110261 6.4515276 5.4403634 -3.8392913 11.618643 -1.8047072 8.469557 -4.044307 -6.4188294 -0.5117346 -2.4561474 -10.057131 0.08244805 -1.9789954 2.9718323 -0.57749224 7.207548 7.3182583 3.992282 4.795367 4.758033 4.6095667 -5.351616 3.8085473 -1.5597107 -1.0202409 -2.8605533 -0.95895755 -10.327497 3.17358 10.7962 4.0448613 1.7577826 1.5163783 -1.8010147 3.7507656 -0.9314087 0.3839537 0.50429356 -6.464979 5.0285196 -3.8824162 0.63313067 -1.8669472 5.055628 1.2936251 2.5830884 -7.2457385 -2.733298 -0.5154516 5.990367 3.3081825 -2.6898327 3.4595127 4.111047 10.168646 -3.6560352 1.8057286 5.190982 2.6318343 -0.0036610784 -0.18605937 0.966581 1.4362555 -0.94036525 4.0269594 4.0684485 5.4738054 3.3232658 -5.1042438 -3.04225 -7.8969226 3.353883 -0.32579857 0.94321907 0.63331497 8.944789 -5.3253083 2.1525538 -8.386989 -0.9846858 1.5228169 -0.3954571 -0.63790554 4.2516303 5.9480133 6.62918 9.988759 2.1824653 -5.8011427 -2.0949435 2.0618832 -11.201325 8.32717 11.5587635 -0.024372727 4.6894436 11.139327 -4.5879197 -5.9019732 5.34004 6.484711 -2.7142608 2.2071328 2.6754036 13.890429 -0.31290376 -6.5161176 -0.4881799 -1.4378439 5.205821 10.3765335 -13.09932 -2.337383 8.254187 -5.269244 2.3948877 1.8379762 0.4028626 -7.8896184 2.1509528 -3.348929 2.3766255 7.1518164 8.955275 12.347065 -0.8593264 -10.308732 2.0107348 -4.2525196 -7.8387065 5.435499 -2.1207871 7.5829067 6.833455 -5.560876 6.554398 3.3026013 9.382479 -0.6566641 2.3994067 -2.308758 -0.5279176 12.39246 6.4266486 -9.756531 -13.732977 2.891247 0.6675087 -5.4885173 2.2019794 6.067773 3.3577082 -4.1054707 2.3552456 6.158916 8.457009 3.7666855 13.522425 -1.9263575 0.05484952 -1.6413753 0.942502 2.979238 5.6705203 3.4550273 0.5197589 -6.669662 -1.1509291 3.2993445 4.8551707 2.0411248 -5.103572 1.8095555 0.6522458 1.9896934 3.6831822 -3.364027 -1.3748417 3.7392557 -6.424462 -0.1953429 -0.54605556 -6.736489 -3.3476374 7.391674 -2.8217921 -3.0901544 5.952626 -4.4712915 5.6353984 -16.956015 1.8899883 -4.5943413 2.0365686 -6.938049 5.459009 1.6840749 3.0540624 -5.215928 -6.066425 4.045032 0.7779305 11.269849 -0.69890237 -4.627458 0.3393196 0.5018545 -0.89697534 3.104761 -2.7395089 5.280207 1.371428 1.1218891 -1.0924169 -5.1607065 4.539897 7.165911 0.69824386 -2.119065 2.0950596 0.3842706 -2.022168 7.2838674 -5.4545035 -4.2641306 -2.453763 3.133457 -5.8911076 0.7182393 -4.2429113 5.831163 2.2217855 0.19404392 -4.5815773 7.8271384 -3.1752338 -3.1074543 -3.6529257 2.51582 3.7845507 3.7575626 7.8434405 -2.6161532 -4.5519233 4.7354336 -3.7025533 -5.6605887 -0.33409896 -2.0468526 -1.0414361 8.275925 3.6853304 2.2990925 -3.137819 4.5233493 1.6436768 9.237659 3.0981956 6.8143106 -3.7122183 1.6983764 -10.982475 2.9519172 0.065537244 3.9281898 5.6633162	3-hydroxydecanoyl-3-hydroxydecanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxydecanoyl-3-hydroxydecanoic acid; major species at pH 7.3. It is a conjugate base of a 3-hydroxydecanoyl-3-hydroxydecanoic acid.
558024	0.9545839 1.8828561 1.0295603 -5.95068 0.9298118 -3.1861029 -1.1436398 3.870574 -3.8681579 2.458648 3.011787 -8.044065 -0.45636284 -1.2369121 -1.5902925 -2.8649998 -2.321992 2.5008743 -6.046313 -0.50546545 -5.0879393 -2.596551 -0.992004 -10.003941 -1.9248782 5.4609404 0.3584388 7.1032367 -4.207013 -3.4790149 1.62515 -3.5793877 -1.5477262 4.3288784 6.0584545 4.2743797 -4.8657503 9.8906765 -3.3189564 4.883208 -1.4468042 -7.3394413 -0.53248256 -1.5487976 -7.917213 -0.6090442 -1.5199276 2.734044 0.6428381 5.983165 4.39795 2.2729433 3.9438574 3.6477692 2.6951828 -5.6857243 1.8810037 -1.1063845 0.50071484 -3.131118 -2.5694063 -8.51327 1.8215696 9.668618 4.2952623 0.23849763 -0.10805823 -0.120296985 1.1042393 -2.2855358 -0.89319575 -0.626726 -3.8468306 4.0024242 -1.9204557 -0.4382985 -0.53896964 5.3228526 1.0619073 1.3524785 -4.935365 -0.24721552 -0.33400074 4.882034 1.9366281 -0.57711023 3.0587986 1.7280356 9.999431 -4.4263487 0.8373116 4.4284377 3.9422765 -1.7843255 0.49005076 -0.16119048 -0.057444572 1.0758415 2.9173708 6.544741 3.7317293 3.6646523 -3.6594925 0.049022995 -5.796677 4.002944 0.809865 2.6106672 2.6530452 6.5215144 -3.9029975 3.6213589 -6.098848 -1.5462794 1.0442644 -1.7262055 -0.5427466 3.1129234 3.6523921 8.22575 8.165341 4.3628225 -5.725461 0.86400443 1.4247065 -10.3976145 5.3794045 7.888056 0.5164259 3.3296623 9.609531 -6.138081 -3.5267513 2.8249514 4.0718884 -2.099707 3.4425175 2.8188527 10.618926 -0.9103329 -6.7582207 1.162738 0.03373774 3.7931247 7.734127 -11.310794 -4.672809 7.8442473 -6.3255143 1.0927725 2.3464832 -1.2798319 -5.2695756 3.3541656 -3.8415418 1.9616929 3.6650813 7.5019717 10.373203 -0.1669507 -6.1749077 1.3510044 -4.395101 -6.2311444 4.8558974 1.5348288 4.3970966 6.814314 -2.7924862 4.7927184 2.2567427 6.8930526 -1.3780721 0.67450726 -2.5977328 -2.0865796 9.044342 4.6125174 -10.718757 -11.16313 0.9624863 0.88616765 -3.0169508 1.2238294 5.1938643 3.5598164 -1.0029608 1.4094108 3.7691512 7.6365848 2.087156 9.4653845 -2.989171 -0.47548306 -0.31778514 0.95983595 0.32289156 5.50106 4.227986 1.6801466 -4.6033416 -0.5035571 2.8882508 3.9339695 1.2194196 -6.2794633 0.9532506 -0.13751855 0.094779044 0.2726211 -2.4898744 -1.5544503 2.347019 -6.9997993 -0.8985339 -0.97033507 -5.38717 -0.017125681 5.938506 -3.102332 -2.973986 3.052952 -3.6538107 3.1498175 -13.464034 1.1864674 -3.5837255 0.8460516 -5.1636086 6.0660043 -0.018600576 1.6981302 -4.784477 -2.9207997 1.0191381 -0.38897762 7.6749787 0.6665908 -2.6285424 1.2366464 -2.1062393 -2.0377252 2.9645123 -1.8773416 3.239159 3.5526216 1.6477337 -2.1024616 -3.428468 4.6236043 4.523642 -1.0427634 -0.7317542 2.264429 0.97346324 -2.799172 3.730034 -5.4357667 -5.4949408 -2.0213132 0.5393064 -3.9311304 -0.84041196 -2.0521178 4.5088053 0.5893546 1.4333067 -4.782285 5.3830943 -1.9383359 -3.7476654 -4.0461836 0.0012952387 1.6876229 1.7893733 7.8254967 -1.7628604 -2.492169 5.0564933 -3.8792937 -5.0933886 -0.88318807 -2.7074804 -1.8261684 7.134503 2.0912194 0.0652254 0.3142319 5.0863256 4.809397 5.811194 2.4468071 4.4172373 -1.1830039 1.4866068 -6.851908 3.6288424 -0.44373217 2.7827613 4.1942973	15-methylhexadecan-1-ol is a long-chain fatty alcohol that is hexadecan-1-ol bearing a methyl substituent at position 15. It is a long-chain primary fatty alcohol and a fatty alcohol 17:0.
90659811	3.8099327 10.343166 6.1514 -14.910641 5.8534594 -17.258247 -4.481277 11.171327 -6.1090975 7.07852 9.724879 -19.006819 -2.3927665 -4.3949313 -2.117967 -8.793956 -2.9381044 6.942328 -26.48345 2.3663158 -14.154588 -13.841854 -3.9319477 -28.171486 -8.113273 17.561699 2.3129323 15.927862 -10.609589 -12.811387 3.6726007 -10.254295 -0.28414017 15.029507 19.009974 11.732435 -13.132747 31.451588 -4.397971 14.800191 -10.063093 -18.224976 -1.8674085 -2.9424767 -20.167833 -0.74350643 -6.196395 9.91608 -1.4834578 22.422764 16.051508 6.765092 15.025736 10.49518 15.982536 -13.869656 3.2971237 1.6559323 0.54273194 -6.532766 -2.8380153 -24.698458 4.406128 26.197792 10.553514 0.628842 -0.49993414 -1.4342933 3.992347 -6.7236485 -1.2799712 -2.4063609 -11.583217 14.00745 -4.323543 -1.5851545 -7.176583 15.169471 0.6407691 3.3314993 -17.623405 -7.2701945 -0.5229799 14.913655 6.83429 -2.0454617 12.039388 7.6068783 26.640945 -12.539735 5.2441316 12.399878 10.224313 -1.762113 2.6424537 -3.4116058 5.582263 1.6568755 10.031928 15.214004 14.217457 10.429264 -14.798056 -1.3869805 -12.283657 11.456847 2.965509 6.1073446 7.4776587 19.426243 -12.309476 13.694638 -12.861019 -4.343139 9.646743 -7.1194286 -5.1479874 9.78993 16.249128 21.853004 26.229366 10.005897 -20.579388 -2.6095805 9.326595 -34.861084 19.022467 24.008385 -2.1262755 14.608184 22.1701 -11.445964 -11.378613 14.6539955 21.522253 -3.9486542 11.124474 4.269367 31.871922 1.8929888 -17.061161 2.4670005 3.850196 11.39288 30.822908 -31.497284 -13.528998 27.480034 -21.071629 4.0078006 11.256313 1.2400467 -15.55726 8.0218115 -11.746381 9.933859 18.926062 24.07827 36.00684 -2.7437236 -25.69439 4.159563 -15.075605 -15.639415 17.805979 2.5349662 23.385408 20.106522 -11.8912945 14.917699 10.9053955 22.073029 -0.123148866 -0.8450768 -6.540125 -1.2344121 32.19655 15.837482 -27.49488 -28.457434 -1.9998479 3.6933577 -13.184391 4.227829 15.473171 7.9089656 -1.20613 -2.6167545 12.314485 18.221632 7.6497197 26.48038 -6.6145077 0.94982827 -1.1382887 5.9553494 0.74643445 15.0741825 11.49615 3.2196481 -12.9598 -2.4638908 9.254477 12.150469 5.471917 -17.206337 -0.30529746 1.6489803 -0.68069 4.2924953 -6.6880207 -3.5368505 7.286059 -19.46309 -2.4541678 2.9682512 -16.324133 -2.467922 18.820107 -10.817378 -7.6662407 10.378759 -9.523022 12.531423 -36.631165 0.070073515 -13.986849 1.1474994 -11.97877 17.51449 -1.0235322 3.7751055 -11.076582 -7.643211 0.6225499 0.6661273 26.449526 2.2924013 -13.734783 1.2210137 -2.9806411 -8.613955 6.5722423 -5.9602866 11.9788685 8.718914 5.6212044 -9.3017235 -8.643674 14.402161 12.796128 -0.63756454 -4.5328765 7.502309 5.6697283 -2.921225 11.60308 -21.110357 -16.888742 -6.9132776 0.3339172 -13.635489 0.1600773 -8.575777 12.217421 -2.8900166 4.293639 -11.625086 19.536821 -7.405972 -10.435454 -7.4766207 1.7906631 4.555802 8.297834 27.839087 -9.338903 -11.443813 17.523186 -5.48711 -9.292593 -4.0985436 -4.7454114 -4.974043 22.529034 4.761418 0.16466829 -1.9679395 17.935375 12.6766815 18.488998 2.7383509 19.788786 -1.0711975 8.7152405 -20.776628 10.421691 -2.4331188 12.371931 12.174908	Beta-D-galactosyl-(1<->1')-N-tetracosanoylsphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
86289256	4.514086 9.03869 1.4579158 -5.7379255 0.68213665 -6.5401077 -3.6233392 3.8426297 -7.918691 7.8289967 12.739275 -8.015035 2.934294 1.2626563 0.71669763 -3.5174437 3.90501 6.4774723 -13.815213 4.205168 -4.152549 -4.6328187 -2.2834842 -10.690617 -7.088768 6.883581 1.149747 13.360998 -6.579412 -5.9105988 -0.92089665 -4.0217156 -2.1471968 5.528192 12.718362 8.322468 -1.1788061 13.6646185 -2.813296 5.502742 -1.5877193 -7.474287 -2.4517913 -3.1998832 -10.728186 2.4136188 1.2392756 0.2002031 -2.8089812 4.9795575 9.772136 4.343263 7.481226 6.1026363 5.438538 -6.9736433 -1.7500468 -0.2391261 -1.7640781 -5.7046924 -0.32314068 -10.668883 1.3414537 14.7004795 4.119804 1.4007431 0.7703237 -1.1646519 6.1464033 -5.896062 2.9618573 -0.21225566 -5.770183 4.8205876 -0.18146041 3.6384907 -4.826859 9.46597 3.4405892 2.637593 -4.5302577 -1.1521333 1.3369603 7.856308 0.6118956 -0.96022105 2.357706 1.6746353 14.903453 -8.445642 0.7198624 3.9207335 9.035943 -2.186092 -2.9081004 -0.0036086142 3.1676698 -0.9611675 5.1011214 5.795863 6.811317 3.5028749 -7.359309 -2.8193126 -9.566404 4.0631 0.6657202 -0.7735013 5.6944504 11.481735 -7.0826015 1.5326074 -11.736172 -3.0428982 1.9140625 0.9626134 -6.2049026 5.2875075 5.746752 10.201564 14.731824 1.3875589 -5.1552105 0.8542468 8.380246 -19.997896 12.44751 14.229311 -3.0353937 11.95 12.471442 -7.412229 -6.477657 6.9677176 11.3234625 -3.1147714 7.0268335 1.6426121 14.831638 4.8581095 -4.275147 1.2409695 1.0204672 5.0294857 11.8747015 -18.10573 -5.0704236 14.187663 -10.152305 1.0314773 2.9340432 -0.15857016 -10.131541 1.1134067 -4.355877 4.7470345 4.7534976 12.325197 16.806273 -3.4452763 -11.846299 4.9158254 -6.972216 -6.017596 9.421978 -0.11272143 6.566193 9.923456 -6.2149076 6.247951 3.8962936 9.470195 1.9157676 1.4431605 -1.6217144 -0.2555709 15.941227 4.2831 -7.2313347 -7.156083 0.1357661 3.1590242 -5.490825 -0.9424248 9.122855 3.8432016 -1.717992 -1.1022067 3.7432737 6.5220904 3.0677352 12.698811 1.1733676 -2.6235437 1.1798116 5.1279583 5.3373704 4.615244 2.6205611 1.789547 -6.218305 -0.4187773 4.7991853 2.1518538 5.482995 -4.527045 -0.29047915 -1.9668643 2.4133716 1.6592472 -4.1296306 0.67264605 6.510631 -10.163242 2.5033696 -2.3412197 -2.4658015 -3.4475276 9.221687 -3.516864 -5.2307377 8.829561 -6.3916936 4.738641 -17.511358 2.8863792 -7.4787116 -1.152156 -5.8021445 4.7037954 4.2339377 2.987819 -3.532126 -5.1299376 0.8461311 0.41019776 11.9896 -3.1183739 -8.076994 -4.463618 -1.158265 -0.90517324 2.2765615 -2.5106091 2.668324 3.463112 -1.1553807 -0.753629 -2.3913686 10.476049 8.032427 0.9136039 -0.6317062 0.42613167 2.5553353 -4.2153325 6.8486996 -6.594797 -8.155174 -4.8381276 3.2877133 -5.9060693 -2.8184085 -4.6768675 6.1753674 -0.1840549 5.496725 -5.99916 6.625801 -4.925108 -5.210549 -1.3202304 2.4048543 -1.1141341 2.533542 15.024305 -3.5674052 -4.826476 7.6606994 -3.2640786 -4.511345 1.7123171 -5.956688 -0.065574944 8.056223 4.4479876 3.3987017 -4.330721 7.3132343 6.182534 5.3173494 0.29297146 6.117195 -1.577919 5.5978255 -3.4194818 1.8109235 3.0170321 2.9670067 5.331276	1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as (9Z,12Z,15Z)-octadecatrienyl. It is a conjugate acid of a 1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate(2-).
91972298	9.493027 10.937384 4.8065863 -24.045372 8.876395 -13.580198 -8.740403 21.488325 -20.558243 12.375235 16.80682 -33.433395 2.8106735 -10.984883 -7.6122727 -11.9244585 -8.152318 21.64243 -29.79239 -4.5618916 -19.1855 -12.311218 -0.764931 -48.6067 -8.611989 34.23147 1.4257729 30.984959 -20.048523 -16.910799 5.485878 -16.667883 -2.8727314 19.413559 24.108513 18.982748 -22.971249 50.933155 -11.448268 25.49756 -9.051246 -36.050957 -1.2364969 -4.940656 -34.47905 -0.99523234 -11.272293 11.506066 -2.4641693 23.109251 22.73207 13.01517 20.187954 19.03364 16.845024 -27.463533 5.1454725 -2.9901094 4.1524234 -10.398284 -7.6013556 -39.592186 1.9230424 46.395554 25.434502 -0.718848 -4.6797576 -3.6631727 10.349728 -11.233511 -1.9109995 -9.382374 -13.640951 21.957045 -5.03339 1.0098305 -0.596723 21.140503 4.9895487 3.3965735 -25.551893 -5.808928 3.625711 26.175486 7.429347 -2.4855483 13.658939 8.9813795 43.53528 -22.697123 11.80728 24.932673 22.688581 -7.798343 2.2511623 -4.0210414 1.3629302 -0.923448 18.282654 29.111065 19.296457 18.682411 -19.05753 -1.5064567 -29.194056 21.191956 5.254052 8.3280945 14.487241 34.473156 -15.918476 22.610487 -27.76829 -5.6300178 6.4852424 -5.5543127 -4.211902 14.185878 23.398071 36.39392 41.459217 17.022184 -26.703886 -1.2839701 13.198006 -52.30593 23.792278 38.15606 3.1685758 20.68867 42.062298 -27.59034 -12.913597 13.355858 23.779438 -11.037797 20.703024 12.0672655 45.874573 -5.762027 -26.10671 5.1266475 3.9477873 17.928816 37.41181 -50.77393 -19.286077 38.561813 -28.15631 4.6414337 10.186844 -1.6556709 -22.90924 9.533258 -19.89147 13.890419 21.322779 36.097794 50.854084 0.23583438 -33.869488 8.740813 -21.119858 -27.279675 26.182188 6.7677875 18.286013 34.840534 -14.042162 26.539888 11.941036 30.036943 -6.5850997 2.6267908 -9.953619 -3.1488585 46.047897 18.174591 -46.83284 -47.532215 3.907653 6.042869 -16.101576 4.178502 27.494734 16.83989 -5.7926817 -0.14193802 22.459541 34.50957 7.0026965 44.900124 -12.914162 -2.9772654 -2.5786037 7.9562583 0.11254412 25.906027 20.86739 6.4358654 -24.52936 -2.4448073 12.617299 10.415422 8.08786 -32.164276 2.75801 0.37089014 -0.56026804 0.12747689 -13.932745 -3.5356026 20.577477 -34.975113 1.6580088 -5.9945245 -26.317581 -7.039874 29.985281 -16.455673 -12.15023 19.078255 -18.592072 15.956101 -65.63361 6.968415 -20.697079 -1.0414274 -24.769337 30.285856 -0.9988022 5.5146775 -20.554508 -13.401593 1.2940967 0.7077476 40.07659 2.562565 -14.265698 4.679076 -6.68329 -14.952551 10.983023 -7.551491 10.9398365 14.670384 9.400625 -10.615553 -14.51247 27.505798 22.063786 -4.622185 -6.029286 12.2117815 4.510126 -9.880315 21.396906 -29.677801 -28.161737 -15.003733 3.9582374 -20.524494 -2.5800111 -15.260894 18.040213 -0.6282517 2.973986 -28.048368 28.380198 -11.2336 -21.36544 -15.725489 1.0634469 7.1263676 1.3812475 39.329075 -16.153013 -17.41407 25.900848 -18.80851 -20.053547 -6.614463 -11.526456 -10.378581 31.021152 13.111345 4.0196443 -2.0424275 24.351112 22.760368 26.309294 6.9714603 20.694807 0.4117352 11.518553 -25.61573 23.422407 -3.7001474 15.296579 19.8239	(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid is a C79 alpha-mycolic acid having a saturated C26 alpha-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid, a hydroxy fatty acid and an unsaturated fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate.
51039177	-2.1115239 2.3206773 0.48147652 -1.9887917 -3.531739 -4.6881742 -3.0453823 0.031759143 0.025805414 2.3712587 5.2922006 -4.9844627 0.9064642 6.935516 2.6737432 -2.0426054 3.698029 -0.31211835 -8.596141 4.0416765 -1.5568696 -3.6064417 -1.4393686 -4.6863604 -2.8836005 -0.7550247 0.6672802 7.2417736 -2.0136535 -2.1846218 0.029105425 -2.0562432 2.089827 3.484962 3.98104 3.5321531 -0.003870234 2.757486 1.0763698 -0.47851482 -0.079318136 0.43324327 -0.4028995 -4.2704196 0.46717238 -2.214902 2.7820988 -1.6229051 1.3576108 3.8690941 4.522354 -1.5258665 2.6511831 2.7112384 0.5807602 0.6436448 -2.8536491 -1.9073312 -2.0899835 -1.7738211 -1.9916989 -2.4894147 -1.2493643 4.219228 -0.19581676 0.09955701 1.8050153 1.3815354 1.6060503 0.6410488 1.5531763 1.0959393 -1.5365266 0.4593919 -1.6980584 -1.812618 -5.052063 7.7155213 2.7538917 3.218991 -1.7450784 -3.0317907 0.6447735 1.2598125 2.0886424 -1.4764426 0.4317225 -1.4676622 7.6639233 -2.2130237 -1.3553122 -1.2457775 1.9717458 -0.406901 0.6586393 0.7461411 1.6868995 1.0583228 -0.9631382 -0.15154313 1.7273803 -3.9787 -5.2575436 -2.6613815 0.5150493 2.3153722 0.63681054 -1.7946088 1.4953233 1.3700334 -1.6900724 -0.33011258 -2.7077413 -2.317962 3.5971076 -2.7657883 -1.3063858 0.3020742 2.053894 4.4711714 2.8811128 0.66041905 -2.2813046 -0.90409625 2.3985205 -6.1917186 4.618108 3.2823985 -2.5605235 3.1316593 2.6740794 0.61563015 -6.145789 2.8974202 7.418781 2.3454988 1.2963647 0.3246264 6.1445155 5.399054 -3.243629 0.00593926 -1.1958853 3.423809 6.459684 -7.166905 -2.0423229 2.9480157 -4.0856156 0.7182917 2.115621 -0.38883832 -8.527406 2.1397135 -0.6579599 1.2957268 4.5797887 3.1458235 3.3506088 -4.215484 -4.5025134 1.9455764 -1.3273315 -2.9498556 4.529757 -2.4620087 7.0226026 4.1220303 -3.3780131 -0.06735973 0.8152026 3.3924131 3.349969 -0.4602833 -0.71977943 -1.0894015 4.7808995 3.7091627 -1.6350958 0.25135106 1.1888779 -0.8195693 -4.8887997 -1.3860521 1.878618 -1.7244067 -3.045512 2.1170957 1.3708899 1.5280141 2.0932105 2.2706926 0.9124839 0.0072317123 -1.0278617 1.2663372 3.7226465 -2.0556464 0.24711475 0.69152445 0.5501668 -1.5995694 1.8919506 3.746325 -0.44064125 -0.5060301 0.1691348 -1.4592183 2.9281042 2.6050737 -0.6449874 2.6996846 1.2047836 -2.220808 2.2202907 -0.050105862 -0.5290148 2.8442361 1.3937819 -0.028733365 0.8924346 -2.0739672 -3.0572321 1.6082699 -4.8398867 -0.68902254 2.894619 -0.7109453 -0.051537383 -1.7917756 1.6401637 4.232233 1.229825 -1.9210451 -0.48186538 -0.72348446 -0.61044973 -0.023746192 -1.871768 -2.091544 -0.27352235 -2.5292017 -2.7112296 -0.9157388 0.9923369 -0.2890608 1.0770023 0.61662745 -2.7311382 0.7518364 1.9841017 2.4592724 2.3510468 0.39617747 -0.79558516 -1.4115956 1.3105203 -3.7375226 -0.5351287 -2.9616873 -1.3964038 -4.0362887 -2.3357105 2.0235298 -2.8028543 0.484331 0.3141346 0.6799045 1.0369005 0.985868 0.33410543 -1.842303 0.5707832 3.601588 5.0853276 0.58874077 1.4825722 2.246343 1.6580329 -0.94937724 -6.397152 -0.31026423 -4.3746386 2.9665897 3.9225607 -2.0115263 0.35991037 0.4584854 4.6247377 2.0847044 1.4897101 1.148459 5.1499496 -1.5478314 1.7002736 -3.1570868 0.21791786 -0.39011705 1.6884317 3.829394	Chaetoglocin A is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a (2E)-1-hydroxybut-2-en-2-yl group at position 6, a hydroxymethyl group at position 5 and a methoxy group at position 4. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has a role as an antibacterial agent and a Chaetomium metabolite. It is a member of 2-pyranones and a diol.
9548583	1.5964478 6.2337203 4.1272044 -8.095489 2.2082663 -13.748924 -1.4043007 5.7912803 -0.6207694 4.421763 4.2192736 -11.666655 -3.8502154 -0.13894823 -1.033561 -5.9993105 -0.4156438 1.6226227 -17.780361 3.9456494 -9.371305 -9.806441 -4.7084045 -15.810671 -5.8787775 9.662394 1.7720159 10.51576 -4.7149525 -7.7324924 1.1261433 -6.4428606 0.9416605 9.849191 14.057051 5.2040515 -7.3759103 17.709688 -1.6562359 8.794112 -8.001804 -8.957834 -1.0691441 -1.4127369 -11.656544 0.10575648 -3.459788 6.0817146 -1.3463533 14.917447 10.093399 2.2909644 9.538956 5.807532 11.142608 -7.062877 1.1745844 1.5056301 -0.8885312 -3.2716885 -0.7975226 -14.1219225 1.7485669 14.061852 4.038603 0.77178824 0.62996596 -0.02857279 2.9883816 -6.098276 0.33449948 0.946865 -8.143397 7.4379582 -3.2757883 -2.1984122 -6.724862 10.268743 -0.3480039 2.1419444 -10.382198 -5.8225102 -1.9717361 7.3191085 4.3545637 -1.2828023 7.5683055 5.4211116 13.852132 -6.608443 2.0232637 6.5518265 4.621029 -0.6383942 -0.03945957 -3.1230223 4.236821 1.3861203 5.018801 6.2976737 9.517032 4.9630203 -10.399461 -1.6408147 -5.9130273 7.4207606 1.6272675 2.81387 4.225983 10.749256 -7.800946 8.260923 -5.9827976 -2.492288 7.507157 -5.4943237 -2.282243 4.9911757 10.628847 12.563418 16.353645 4.8046227 -12.665234 -2.2357895 4.228023 -21.683228 13.047509 14.404471 -4.21637 8.051191 11.772817 -5.7114387 -8.349633 9.8297205 15.32582 -0.8166522 7.406261 1.6394565 20.370832 3.542356 -10.677675 1.5598773 3.0515094 7.7805176 20.147139 -17.194145 -8.333135 16.79821 -12.750645 2.9856896 7.242405 1.5907046 -11.096151 4.20837 -5.4711394 6.2292547 13.813276 14.01302 21.611134 -1.8672874 -17.486488 3.0740964 -8.641113 -8.879532 9.358442 -1.1856537 17.260254 11.868659 -8.330984 7.707202 6.8627944 12.985899 1.2224514 -0.08582991 -3.4154563 -1.1267763 18.404175 9.855635 -13.380039 -14.953663 -1.4680254 2.2290075 -8.536915 2.0543947 7.920292 3.0437741 -0.7377228 -2.5020642 6.959955 9.54772 6.295392 15.704238 -3.091963 1.9507445 -2.4425604 4.967094 1.5706574 8.137315 6.1139073 1.6517835 -7.34902 -0.8958141 6.192151 9.859538 4.008207 -8.758015 -0.040710498 0.9889785 0.53117687 4.8901477 -3.6062448 -2.154858 0.73222303 -11.013902 -1.7508451 1.5530723 -9.133092 -1.9255745 10.951611 -6.126353 -4.4702635 4.397421 -5.629999 8.832681 -20.212126 -2.3060732 -8.750081 1.3269544 -5.5912986 9.222133 -0.06183056 2.7106395 -5.4107947 -3.7709267 0.54742885 0.62511724 17.044209 0.31014538 -8.9668045 -0.19860807 -2.1694143 -4.641474 1.8140582 -3.5184374 7.883475 4.317355 2.7992375 -5.014364 -5.9184117 5.7711673 8.116458 0.33418873 -4.3642797 4.875429 4.483703 1.3379714 6.738415 -13.481338 -9.52996 -2.7037635 -1.2405133 -8.264282 1.7609 -3.882196 6.930568 -1.0259409 3.501489 -5.4155135 11.487785 -4.1059732 -5.8851066 -3.3808439 3.2328331 3.7535596 7.6642814 17.139595 -3.3826303 -7.0884995 8.553527 -2.3264022 -5.157591 -2.9982162 -2.6359534 -3.781365 13.171674 0.5013469 -1.2685795 -3.4457755 11.094477 6.590078 11.145657 1.3034472 13.127666 -1.4538797 4.386685 -14.575965 4.9100657 -1.7942916 8.38886 7.333347	13-(beta-D-glucosyloxy)docosanoate is a monocarboxylic acid anion that is the conjugate base of 13-(beta-D-glucosyloxy)docosanoic acid, arising from deprotonation of the carboxy group. It derives from a behenate. It is a conjugate base of a 13-(beta-D-glucosyloxy)docosanoic acid.
274476	2.927542 1.2124865 -1.5492623 -0.6557438 -2.6675391 -0.65675026 -1.1942676 0.026270464 1.7901893 2.5904903 4.045506 -2.37028 -1.3425299 4.5394645 0.7639424 -1.3003701 6.644757 0.018917203 -4.5485387 1.1508411 -0.5369957 -6.203222 -3.3099487 1.5131875 -3.00319 0.4867288 -0.25569192 6.4451847 -0.428878 -3.905699 0.85090053 0.22977416 -0.5684592 3.2348425 4.5545545 0.36840326 -0.33894795 1.4909618 -2.3938987 -1.4119525 -1.3291888 2.471397 6.227613 -2.82058 -0.9392773 -1.123327 0.3581563 -0.6333601 0.10889341 1.3492668 2.5076392 -2.6104486 2.0863507 0.779089 -0.50105786 5.083519 -0.90891355 2.2125175 -0.41269654 0.0046775043 3.8250892 -2.153721 -1.6587826 5.8584065 -1.9435904 -2.103056 2.4302816 3.296415 0.3926046 -1.0571859 -2.8414276 -0.70579976 -2.9130332 -0.80413187 2.8734446 -1.9788643 -0.094879285 5.127013 2.3000157 2.8508072 -1.0633312 -0.5482216 0.24981649 4.577826 0.37772128 -2.764235 0.41110674 -3.334065 5.02459 -2.8497372 2.3657775 -0.6921551 -2.0044947 0.26743808 -1.0776705 3.3480568 -0.5017078 1.9382124 -2.1093156 -1.3494724 -0.17120416 -5.943825 -2.6841607 0.44512063 3.259896 3.5704925 -2.7654064 -4.5769753 -1.9028395 3.641281 -3.9271967 2.1020203 1.135962 -1.5853153 3.7742236 -2.3315845 -0.23593506 -1.8081853 2.50582 4.5945954 1.1665288 1.7026238 -1.1112077 -0.9054514 4.596895 -5.405398 4.9695683 0.5999464 -1.3364525 4.57041 0.57068473 0.38042268 -3.5834315 1.4269187 4.9629617 1.697989 2.209831 2.611796 3.2307324 4.4894667 -1.1996444 -0.791538 -0.51614916 1.7774009 0.17507017 -2.4036624 -4.2262907 2.6404624 -1.5505133 -2.0117445 -2.3263469 -1.2181188 -3.646688 1.1003516 1.7872416 -1.7403474 1.276434 1.412993 2.200303 -2.7517738 -2.119464 1.3177518 -2.4359293 -1.9734721 -4.5060453 0.66666436 5.277779 2.5489957 -3.6499324 -2.7920399 0.8438384 3.6546276 -0.02507649 0.5064027 -2.3537035 -1.2982135 -0.786981 3.335114 -0.64738786 2.2218215 -1.9100271 1.6566526 -4.3124094 -0.3702106 1.2841219 0.44995272 -3.4473891 1.952513 1.4615229 1.1532099 2.8456757 2.3628187 0.7965147 -2.7403293 2.5372624 0.0560582 3.6469445 -0.5372046 0.7391603 1.2733865 0.92965573 0.7019036 1.522998 4.437162 0.9929164 1.9313139 2.6242168 -1.1832922 1.3708335 1.1694454 0.045383066 -0.054105476 -1.4292403 -3.7436485 1.712592 0.3976001 0.8345195 -1.5179594 -1.2169902 1.631198 2.739706 -3.183047 -1.9845849 -0.61178994 -0.28895438 -3.548732 0.0059195533 0.23557425 0.6934697 2.3819337 0.9993935 1.0508332 2.0157201 -1.0466069 0.1951582 0.94567084 1.3270843 0.060556732 -1.625805 -5.3961024 -1.4540122 -0.5779204 -3.62091 1.1965477 -2.7970138 -1.4947584 0.16314137 2.515484 -1.9044685 -3.1746793 1.1676131 1.2866021 -0.9513943 -0.03473085 -0.3647383 2.8307188 2.9400911 -1.2169152 0.61253357 -1.0756202 -2.545012 0.3992565 -2.9199636 0.85228974 -2.7822754 -2.3073475 0.75791526 -0.8837245 2.5986717 -0.6779235 1.0492412 -1.8788784 -0.9439054 4.906621 2.6453753 -0.5438954 -0.15771423 1.7248081 -1.8952541 -3.1538892 -6.387971 -1.6259327 -0.4387926 1.9763016 0.33079228 -2.2390206 -5.483421 0.74711907 5.7940507 2.8227563 2.7389429 -0.8944634 6.595539 1.2440506 -2.537211 -5.891448 1.6988493 -1.7524743 1.0574504 3.184178	1,2-campholide is a delta-lactone that is 2-oxabicyclo[3.2.1]octan-3-one substituted by methyl groups at positions 1, 8 and 8 respectively. It has a role as a plant metabolite.
2802	-0.33171886 9.481593 -3.5240119 -1.8136374 1.004128 -6.4033813 -9.36881 2.4105673 -2.4117222 0.40156126 6.4666715 -5.857755 1.0265048 5.7657814 1.6951405 -0.47614813 0.71714175 3.5071905 -7.199666 4.0006466 -5.9272127 -2.4732838 0.8390089 -5.877391 -1.6675233 -0.9951043 -2.8967004 4.8499694 -1.8348529 -4.525693 -3.2589192 -1.6965411 4.7998514 3.6786373 -0.2679841 6.3602986 1.3078601 1.9996327 0.4325344 0.24059331 -1.9918721 -0.74373025 1.4540064 -4.394199 -0.88538504 -2.0084808 7.878345 -4.575727 -2.2765753 -0.28080052 7.3222036 -0.86331844 4.3968434 4.7685485 -1.9580084 -0.2532808 -2.034406 -4.8920593 -6.489115 0.7637721 0.23899648 1.5795544 -1.2505963 0.9429562 -1.04574 2.420305 1.2156624 4.895251 -3.1849463 3.3399267 0.99866354 2.099954 0.27366072 -1.5468774 -0.7091875 -4.515747 -3.2426279 7.186691 11.8919525 7.197442 3.3529303 -6.2378 0.8714662 1.9531274 -0.8696927 -2.6896427 0.966043 -1.0939947 8.082544 -1.8361995 -1.273909 -5.476585 -1.1048487 1.5613394 -1.7018896 3.7992682 -0.23722273 -1.7506845 -6.3098903 0.45414305 -2.9631362 -3.8695576 -6.105466 -3.0947108 3.7771363 0.081952736 0.5137139 -4.860879 1.8752201 2.3953562 -4.357978 -5.372798 -3.3135684 -2.205629 5.8002324 -3.321917 0.21770254 -0.4780755 1.1936953 5.473842 3.7965033 -3.26381 -8.404232 -5.020916 10.264239 -4.768568 7.252456 4.708747 1.1682295 2.3542876 2.4929738 -3.6327004 -8.262226 2.7474523 7.1763697 4.975286 0.2700235 -7.0485168 2.19873 5.996111 0.4520413 -1.4626762 -0.76247025 4.537078 8.756207 -4.7917128 -2.823692 5.545106 -4.912877 0.5101076 8.361891 -4.469459 -11.575189 -0.6437626 0.3412919 -2.1232345 5.846652 -0.6974734 -2.0486581 -6.1961823 0.16006699 0.21900727 -8.469621 -0.48708966 4.1366577 -4.0591826 10.869403 4.07196 -4.989613 -5.70587 -0.9792925 -1.3741922 7.761072 -4.900163 6.0687943 -4.0217466 5.5643287 0.5065527 -3.690842 4.587347 5.3816953 -0.6563529 -6.654845 -4.4641047 3.9767866 -0.2786907 -8.686997 6.2310567 -0.906791 -1.3231844 9.081155 1.3652188 -0.49612528 -3.5900369 -9.378465 -2.7679696 4.8005013 -3.0932064 -2.3164842 -1.3361659 0.6175499 -11.011583 3.4516363 3.6534088 1.5058157 2.9415636 0.85124743 -4.653534 5.95713 2.9069114 -2.3857207 10.319549 3.9229183 3.917328 6.8322654 -0.7607322 -1.1247306 0.32894817 -3.458262 -1.943301 5.0101666 -11.532983 -5.6613317 -5.1039224 -6.0372767 -2.0368276 11.157311 -8.623725 3.6826477 -6.6845765 1.6771716 10.18791 5.427417 -1.8149118 -0.451001 0.9511523 -2.6840568 2.4806616 2.9673524 0.668223 1.3605577 -9.676078 -6.5591626 2.7113068 -1.114009 -4.7240314 7.8622003 2.201326 -5.2531104 2.3948488 3.3961277 7.5686064 5.636937 -4.0769963 -6.421566 -2.3175576 6.19072 -5.440286 1.6016018 -9.328213 0.6341003 -3.0785234 -5.671227 5.1685586 -8.194967 -3.2788131 -2.0973306 1.5868573 2.5238893 5.0159974 3.2435114 -0.44874793 2.9646478 10.870492 11.743112 -5.4155903 5.6474104 4.0611362 -0.6925336 -2.4370012 -10.071754 -8.486895 -5.3051143 7.0222273 4.5737085 -3.087061 2.3872988 -0.7731796 4.302426 -1.7092848 3.0637128 3.2760725 6.11463 -4.8147397 6.566357 -1.8089452 3.0702457 0.4182788 1.0799344 4.035824	Clonazepam is 1,3-Dihydro-2H-1,4-benzodiazepin-2-one in which the hydrogens at positions 5 and 7 are substituted by 2-chlorophenyl and nitro groups, respectively. It is used in the treatment of all types of epilepsy and seizures, as well as myoclonus and associated abnormal movements, and panic disorders. However, its use can be limited by the development of tolerance and by sedation. It has a role as an anticonvulsant, a GABA modulator and an anxiolytic drug. It is a 1,4-benzodiazepinone and a member of monochlorobenzenes.
139600863	9.188513 14.185955 7.1476803 -17.37377 3.4844422 -17.866766 -6.50703 12.381601 -5.8625193 10.66355 13.857616 -20.130491 -2.9298968 -1.114332 -2.5262747 -6.760874 1.9244494 7.239824 -31.6116 7.167078 -17.33415 -17.619102 -9.056344 -30.398077 -12.7782545 20.163637 3.5748146 22.729818 -11.210994 -15.9170885 5.592498 -11.514625 -1.804837 19.10031 25.26709 10.389363 -14.00089 37.970005 -7.6186385 13.252392 -14.314942 -17.25063 2.785799 -3.1963956 -21.91539 -1.2859236 -6.1523147 9.9227295 -4.486766 25.626581 19.8461 2.2475283 17.675053 10.197111 18.445133 -12.108919 2.6064584 6.0220404 -2.377108 -6.985768 0.8681181 -27.425894 3.2260756 36.599136 9.731474 -2.7295408 0.12981118 -1.2397214 5.2756577 -8.87207 -4.4915986 -1.2816077 -14.781057 15.0261755 -3.267947 -1.3162651 -9.386728 19.961754 3.3783984 6.8316655 -21.760178 -8.677924 0.9935362 19.028381 7.5686374 -6.520457 14.818287 5.1880345 34.452858 -14.996322 7.983504 13.370665 8.43404 -1.9047196 0.07291118 -0.2930974 4.682188 -0.93184394 8.061498 13.292867 17.06495 8.167177 -18.996359 -3.3215432 -8.286495 14.070356 0.045380786 2.7827735 4.0523925 26.926748 -15.332143 14.681898 -10.364827 -3.429924 15.3453455 -9.723294 -5.723169 10.194512 20.751064 24.843693 28.29338 12.929332 -25.432262 -2.8792953 14.957204 -42.687008 23.786512 27.179342 -3.5827103 18.52399 25.125183 -11.869947 -18.83331 18.72166 26.783321 -3.9904175 14.406837 4.7640123 35.932755 4.6966596 -19.020456 3.2599196 4.5026574 13.558686 33.267143 -34.286972 -17.512897 33.55209 -22.938362 5.9161177 10.801232 4.211908 -18.916845 7.0780697 -11.131361 10.61901 24.16245 28.865114 39.96612 -3.8239598 -32.0147 1.3091547 -19.482058 -15.397022 15.329289 1.3720709 29.814207 23.662304 -17.693155 14.436021 10.613102 23.651953 0.67866904 -3.3433805 -8.051449 -1.8389015 36.148716 21.120344 -28.90699 -29.28652 -3.7704153 5.220802 -15.953672 6.3269696 18.124477 8.163219 -2.4767325 -3.5178041 14.952237 19.708727 10.861432 31.049402 -6.5595756 -1.311811 0.63716567 8.888901 2.3329036 15.698872 13.829967 6.2833195 -11.347003 0.53204507 11.76549 15.289688 10.583594 -16.817314 0.27513584 0.5905514 -0.87925434 7.551893 -4.837607 -5.5144353 5.096572 -22.53621 -1.145268 5.366701 -15.967039 -4.75189 18.764193 -10.628028 -6.03963 7.729795 -10.399006 13.056052 -42.160316 -3.043263 -17.857077 1.8059819 -12.072045 21.874182 -0.5977069 4.025847 -9.114383 -8.387268 2.2743149 2.4956799 29.06902 3.9880667 -16.668276 -2.733345 -2.4906256 -10.434051 6.0514135 -5.8856535 10.913736 6.824876 5.0284257 -8.478554 -10.813608 12.726935 14.887663 -0.7942879 -2.1446018 9.612113 6.6427007 -0.65270025 14.059007 -26.339642 -18.355963 -7.4886427 -1.7957151 -14.030717 -2.661917 -10.822947 10.599646 -6.193747 4.4427495 -13.93998 23.28161 -8.807355 -11.297828 -7.0162563 0.1827172 4.5535326 14.039479 28.514738 -10.489673 -14.388334 16.287104 -7.8043675 -11.219175 -8.0605 -6.962093 -3.500749 24.668383 -0.16247055 -4.6764784 -2.4370198 21.974476 13.545101 18.530725 -1.1483276 27.63441 -1.7167084 9.092266 -26.677225 10.643856 -4.064567 13.68531 15.883214	1-O-[4-O-(2-adamantylethyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(2-adamantylethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
65513	-0.6887295 7.817939 -0.7702533 0.3160073 3.4525108 -7.8359756 -1.0395268 5.98627 1.5450523 2.8653247 2.8829 -4.1248484 -0.57771724 5.7612295 0.3606825 0.39488405 0.9035919 1.7785466 -10.942794 6.3301907 -6.4138336 -4.9781537 -7.3365154 -2.4673138 -4.784412 2.4733145 -2.0216963 4.00601 -2.97979 -2.010802 -0.87304807 1.1563413 4.267393 2.7831316 4.5914264 2.116975 1.8547057 3.7838001 0.124041274 -0.89712334 -4.0297146 0.2213994 -2.403881 -1.5893264 -7.202468 1.6018201 4.0437794 -0.5449294 -0.024937626 -0.4453548 3.4133782 -0.9485357 3.399279 2.6434329 3.475558 -1.9850999 0.16048422 -1.4377881 -5.281352 -4.951378 -0.639074 -2.8515606 6.6144958 7.0285416 -1.4312035 1.3959588 -1.5653183 0.76169014 2.0761445 1.0193309 0.31108376 5.0494766 -7.7406344 0.89430344 0.46851677 0.94343823 -5.417341 2.807902 1.9284959 4.0933576 1.1004732 -1.5449708 0.030476883 1.5541042 -2.7292998 -0.4763581 7.7280946 1.3493522 5.539409 -1.2716125 -3.3466597 -0.8612914 0.44506335 -1.0531276 -2.7518106 0.28140298 4.206485 -0.28951707 1.4642144 -0.025804982 3.3064713 3.9313798 -5.5083838 -2.8647377 0.17556758 -2.9679432 2.533433 -0.027036533 3.3357234 5.11771 -4.461774 -4.444368 -0.99890757 -0.50734264 5.7691116 -3.355283 1.4295188 -0.40228975 3.95951 3.617664 4.5290856 0.8997353 -12.840219 1.0155686 2.7267647 -4.557014 7.562491 5.363189 1.301296 5.186252 4.88982 2.5535536 -6.144747 4.0394087 10.980912 0.788423 5.1870584 -2.3704898 9.652117 6.42578 -0.038594916 0.5574959 1.6116527 5.3525887 8.679981 -9.043362 -2.426598 8.419321 -9.89656 3.930514 7.7919316 1.9479089 -10.938724 -0.97085667 -2.4569306 3.2675967 9.217281 5.3542747 6.453516 -4.4573874 -1.6092163 2.7620642 -8.853398 -2.2227337 2.4506226 -6.7814703 9.870844 0.8757322 -2.6094604 -1.6849349 0.9853083 3.3430989 6.119782 -3.3156192 0.14663279 -3.371413 8.369622 2.5240643 1.0535904 -0.63790125 0.20110029 -2.3958821 -3.524039 -2.6702356 8.482687 -0.6392641 0.734432 -0.6960354 0.59161633 -1.622325 10.453492 6.98907 1.9426593 -3.6280384 -3.9269962 3.7532432 2.2068758 -1.0840064 -3.4887042 -3.0256684 -2.4857645 -6.5677195 7.1338706 3.06216 1.3421104 3.9434965 -0.096631736 2.2431185 5.996087 7.7202525 2.3571 4.2586665 0.5770787 1.2862711 2.1244829 1.4914268 -2.6380112 4.407094 4.509086 -0.9326592 -2.6296809 -5.3928876 -2.3531804 2.7705646 -4.9611745 -5.0612926 -1.9024428 -1.4881054 -0.9787854 -3.1323524 -2.067838 4.27899 -1.8603123 1.2236845 -1.6182305 0.4848048 4.1006947 -1.0324054 0.08702958 -0.40541595 1.4442321 -1.6055279 -3.1567564 -0.09885982 6.1454077 -2.4499207 -0.6697614 -0.19289339 1.0838255 -0.03178878 3.7285182 1.749663 0.1173249 2.2394986 -1.110931 2.3689833 1.7085927 -9.706063 -0.77721894 0.53251934 -1.3913453 -1.8709226 -1.6222858 0.4734168 1.5467501 -2.3009605 3.8975945 -2.1045942 2.1289034 -1.4296795 -0.8791934 4.0204153 3.443038 -2.763487 7.3377604 1.9646943 0.22301206 -5.089961 -2.2304134 -0.14095299 2.7139087 -6.300529 -5.1934123 0.27982783 4.5661354 -7.539338 2.5639596 -1.6508517 1.2956668 -2.4650073 3.650738 -4.070254 3.1439464 -3.0336032 -0.4791481 -3.4452329 -2.7058058 2.4136775 4.290641 3.6110473	Histamine phosphate is a phosphate salt that is the diphosphate salt of histamine. It has a role as a histamine agonist. It contains a histamine.
16197967	-3.0143385 21.956215 4.4917693 -46.366222 -1.2452096 -47.486935 -10.034524 17.054373 -25.891668 5.2410107 25.173822 -40.165123 3.3413615 -14.423097 -9.058723 -23.549988 -5.5311093 -6.3489604 -38.25528 19.31752 -41.514145 -26.298134 -11.860336 -37.313976 -15.974149 10.834552 24.629229 23.29272 -20.692623 -33.454185 4.803693 -24.684427 -3.6338491 33.163338 15.277978 24.039017 -6.959661 22.42507 0.13197878 45.435715 -12.322829 -4.919048 -10.861073 -9.017747 -49.41831 -9.169979 3.9797332 13.923776 -13.058511 38.365395 31.286354 16.607338 3.480969 25.367487 22.417873 -6.295929 25.486795 5.702018 -6.9377103 -14.668458 -5.1958923 -22.068066 35.270466 22.464975 -24.146399 21.166426 28.102438 14.983861 -0.9874022 6.626937 -0.99590594 29.639576 -38.70187 0.7560594 -19.983242 -1.1142781 -24.53582 0.116437316 9.464306 36.806313 -39.21213 -20.726263 -17.376833 31.885504 27.074284 -18.518295 5.125422 21.103024 38.021156 -0.5814967 -5.040726 -0.853115 -9.588493 21.360191 -3.6128092 11.533194 3.6991425 1.7733369 -25.018091 15.128786 12.429388 9.320136 -22.442625 -21.747507 3.5384116 -17.486938 -14.8942795 -0.57815653 -4.06983 33.4762 -33.40353 -28.316372 -36.47963 7.4138045 13.482033 -12.511454 12.447316 29.262802 12.169541 31.436419 18.682447 -2.918949 -26.481878 -1.8927981 28.239786 -41.624397 50.58021 55.074093 -1.3566159 13.921975 57.801804 2.8561726 -34.722294 36.995663 32.150467 -12.069966 -15.741612 -7.1603627 59.906788 -1.4821678 -10.543269 -18.935202 7.000578 31.359352 47.005177 -56.18184 -7.7386312 24.367607 -36.47369 -1.6978638 15.268135 -6.4745502 -30.392952 17.388338 -7.09443 -4.5435305 33.322983 20.02506 37.780647 -24.022715 -45.786915 -0.07535815 -20.003809 -36.217834 18.513664 -30.680088 58.348312 19.941896 -26.100025 1.3504561 -14.327095 31.7884 12.459206 7.8914 -4.8866115 -22.920977 59.131935 50.006397 -59.25686 -66.85074 33.953083 -7.080263 -25.070599 21.004786 33.279285 15.6794815 -16.263428 11.522884 19.922695 34.086693 39.356167 32.46434 8.191581 -25.511524 -13.306553 1.4807725 20.612564 19.20537 8.872382 -8.176187 -20.159561 -25.906631 12.393884 27.78469 -5.7255373 -13.928968 26.032595 18.601116 25.919085 22.763422 8.578976 3.774581 8.602389 -7.014897 12.713413 22.147839 -39.381645 -0.70451725 17.181585 0.60608256 4.5924225 8.328492 -25.937313 13.990345 -52.41251 7.109446 -7.5125856 11.237214 -35.645744 24.036776 3.1966476 15.886155 -39.174923 -19.703358 17.490238 15.748456 24.667452 -2.0013444 -5.99545 5.946874 15.811572 7.0075583 0.93292975 -7.484944 15.421569 -18.939045 -2.1744175 -7.030797 -26.285524 15.7201805 37.453213 18.71786 -3.7993493 18.834435 -18.063559 -0.12089312 37.40599 -13.665236 11.076021 -8.0673485 10.162997 -30.441484 -12.864648 3.5281816 7.9566717 6.7344947 13.666461 21.889122 34.91962 -16.215294 -7.3910623 -3.7503057 10.515761 21.361483 40.604774 -10.939913 -3.206581 8.462547 -8.897723 -5.2362885 -29.149994 0.70925343 -5.571898 22.248741 39.68301 1.872056 6.7209945 8.419536 19.82204 -11.616179 51.966316 -4.9686627 29.975426 -23.508307 -9.824025 -39.29461 5.5311303 1.2202231 18.230734 18.908503	Gln-Tyr-Ile-Lys-Ala-Asn-Ser-Lys-Phe-Ile-Gly-Ile-Thr-Glu-Leu is an oligopeptide composed of L-glutamine, L-tyrosine, L-isoleucine, L-lysine, L-alanine, L-asparagine, L-serine, L-lysine, L-phenylalanine, L-isoleucine, glycine, L-isoleucine, L-threonine, L-glutamic acid and L-leucine joined in sequence by peptide linkages.
2149	-0.28676298 2.586041 -0.77856934 -1.2550738 0.530148 -3.4349809 -0.8016069 1.5308658 -0.992773 0.66650975 0.14170253 -2.9031396 -1.2129089 -0.31517598 -0.9364664 -0.23597275 0.2631442 -0.63751096 -4.445496 2.020454 -1.9445714 -2.8555331 -0.68241286 -2.907086 -0.8150901 0.46502662 0.6249109 2.0589669 -0.92687947 -2.2591107 0.20909661 -1.5056878 -0.34706783 2.604185 1.5564096 1.802592 -1.1190541 3.0794506 -0.4187283 2.026073 -1.6274027 0.31321296 -0.559143 0.018149659 -3.224884 0.085952595 -0.5352142 1.3677744 -0.14624634 3.1906047 0.93308085 1.330085 0.7877512 1.0890241 0.4470934 -0.29792392 1.7963505 0.53226906 0.049498506 -2.2755365 0.08232391 -2.5495565 3.071274 2.4852145 -1.0685712 0.23546225 1.7644199 0.52693105 -0.017772852 0.721431 1.1651251 1.9622602 -2.062574 0.7981239 -1.211724 -0.369888 -1.0687186 1.6557951 0.96673316 2.3555632 -2.6878347 -1.4608605 -0.29562947 1.9493779 1.4406908 -2.5324545 0.20443794 1.7606592 3.2318974 -0.19868207 -0.9761098 0.291017 -0.7401968 1.1383411 -0.4254461 0.7965022 -0.60202193 -0.9438868 -0.5217831 0.4953497 1.573455 0.095110744 -1.7582093 -1.9357692 -0.24484146 -0.37242162 -1.4506054 1.0989807 -0.24731526 1.4154465 -1.633308 -0.8775706 -2.2699478 -0.2114461 1.2749035 -1.2772628 0.12871063 1.7512386 0.5611441 1.7123318 0.88309115 0.97678226 -2.8554273 -0.7297294 -0.19660729 -1.3480427 2.7356343 3.0556278 -1.7592655 0.49306077 2.471589 -0.010073498 -1.5293218 1.620729 2.1237526 -1.0319752 -1.1945766 0.6233701 4.9241066 0.27924922 -1.4209403 -0.53863394 -0.49661526 1.9267209 3.637141 -3.8051324 -1.338994 2.960335 -2.1028743 1.1733307 1.2274594 0.018956244 -2.5138316 0.9982376 -0.44267613 1.5750481 3.8739872 2.6976101 2.9575825 -0.7326983 -2.9778452 0.018514413 -0.8105364 -2.160225 0.7789209 -1.52645 4.5449715 1.0011121 -0.7917662 0.9883623 -0.03536453 1.9649603 1.8719511 -0.36562878 -0.27307928 0.064812504 3.946347 2.2524369 -2.5148516 -3.6185892 0.83274627 -1.1698818 -2.8107498 0.07272162 2.5554936 1.6385933 -1.2220968 -0.11326686 2.1270547 1.8348341 3.114056 2.8660069 0.1867249 -0.43038103 -0.9377062 1.2577758 1.4694184 1.3320185 0.962414 -0.92178756 -1.9408114 -0.6132122 0.981789 1.731377 0.6243431 -0.940041 0.2998227 0.049971372 1.2875975 1.2225213 0.8514521 0.51844585 0.19932358 -1.0912354 0.47629654 0.19313258 -2.0165548 -1.4205822 1.6117375 -0.865888 -0.45984113 1.4359949 -0.49742606 2.6009514 -4.2987037 -0.5444506 -1.9426646 1.8432815 -1.595771 1.453564 0.5086096 1.4306855 -1.4194639 -0.8033629 1.029058 0.4787243 2.7471414 0.32413375 -2.0020516 -1.0182457 0.3414647 0.5642744 0.3441808 -0.09359005 2.7825725 -1.1308033 -0.8800181 -0.40844703 -1.4685698 0.16270599 2.8677778 1.0373726 -1.1635213 1.2635169 -0.5713607 -0.69065225 2.30007 -2.4494417 -0.1754368 0.14351213 0.9763686 -2.2751522 0.6215493 -0.8534474 1.0572646 0.5193171 1.8451684 -0.83653176 1.8572041 -1.213092 -0.57190263 0.7517256 0.27671218 0.806083 2.726172 1.7371191 -1.1565727 -1.9076531 -0.39211875 -0.32811818 -1.7588499 -0.6141775 1.1274085 -0.28198832 2.418873 -1.0981698 0.33520377 0.6243664 1.364871 -0.9425661 2.68294 -1.0219197 2.7820067 -2.1168356 -0.43674898 -4.224299 -0.2114315 -0.17201072 1.7067802 1.9870849	Gamma-amino-beta-hydroxybutyric acid is a gamma-amino acid comprising 4-aminobutyric acid having a 2-hydroxy substituent. It is a gamma-amino acid and a 3-hydroxy monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 4-amino-3-hydroxybutanoate. It is a tautomer of a gamma-amino-beta-hydroxybutyric acid zwitterion.
6433194	6.6162434 11.458543 -2.6707683 -1.9278613 -5.3550663 -18.918945 -12.127077 4.274339 4.8464603 17.154943 3.9120107 -8.504038 -3.6493435 18.833172 8.371589 3.5320888 12.256918 -4.9114337 -25.21876 14.931123 -12.29414 -19.24705 -10.642772 -8.90659 -9.480009 5.6853747 1.924226 15.900312 -1.0863409 -11.856507 -0.081292674 -4.133202 1.889394 12.633954 19.777264 2.4201183 -3.6310515 13.464542 -5.817696 3.0891716 -11.600868 2.7258642 11.1205 0.0850239 -2.041367 -6.3527126 3.3433506 -0.6598572 -3.5536506 17.574125 13.813602 -8.649477 15.821592 -2.3273063 11.869689 3.6862922 -4.1582227 5.641524 -4.5016117 -0.5420108 10.55067 -12.712953 -5.2282963 17.341019 -6.0642867 -5.5070906 0.07853936 15.43907 -3.5769324 -8.665392 -1.5403683 8.326406 -15.27307 3.6807063 1.564256 -7.633159 -11.656056 14.209665 4.14482 9.106491 -9.1335 -5.2771673 4.6955156 11.010244 4.59137 -11.504619 11.280758 -6.551098 18.156494 -9.313378 2.276517 1.4332368 -0.22337958 3.264821 -4.86559 1.6860003 0.44399425 1.1017742 -6.1150455 -6.5478873 3.9643722 -7.3960686 -16.378553 -1.840953 19.332096 3.1898477 -3.2985036 -3.9686873 -5.374939 7.381544 -10.654703 0.67182636 3.184082 -2.8894358 18.098907 -11.525114 1.6052248 4.2673073 15.693864 7.777673 11.056567 0.6119972 -14.397294 -4.339887 10.759624 -19.247236 18.260345 7.4890447 -13.702227 10.059539 9.639391 9.233272 -17.837471 11.733736 22.713547 4.9661255 7.9852076 1.674203 10.759282 18.09735 -5.049259 0.27679715 -0.7599607 6.1588945 17.713516 -5.0781603 -10.211095 13.530465 -12.9946785 3.9858837 9.6819315 -2.5344074 -20.621521 4.087275 -3.1522434 1.0770347 20.30947 9.415205 12.77959 -8.847049 -17.237387 0.12849241 -10.714804 -3.1609955 1.1646466 -3.5830045 22.78449 11.124638 -16.97724 -5.855329 1.4533926 10.690855 6.2993426 2.3601243 -0.015861869 -2.3244946 9.493214 15.170612 -1.738883 4.5565047 -2.4975326 2.0698354 -12.407038 -0.92389697 6.115664 -8.274392 -8.427939 -4.002776 2.2365365 3.8634534 12.463333 8.005904 1.2086192 0.61096334 -0.4161571 9.842047 8.725111 0.32440552 3.7143345 7.6695557 3.9050221 -7.692732 8.014287 13.069577 5.749808 1.2619482 2.7454805 -8.315091 5.9254174 8.119613 6.618892 4.1571674 -3.7668803 -3.67389 -2.1411016 8.510007 -2.2835453 -0.18146028 -0.35222256 -15.139846 0.4090606 -11.560593 -1.7571722 5.400504 -10.396485 -13.420205 -11.109141 1.1780728 1.441243 -0.34514278 6.72552 4.1923227 7.270122 -0.5509269 -2.4412534 1.1946131 13.182795 -0.6908792 -8.455764 -12.1233635 -10.15589 -6.4837723 -6.3270063 2.0208688 1.6935925 -1.7162207 -0.28228834 -3.6603491 -7.3438935 -12.849991 8.913004 6.252773 -4.5106416 7.9133406 7.759059 8.976731 9.338957 -14.627145 -5.106898 3.1826096 -12.04233 -1.1838958 -10.38504 -2.2785919 -7.6139903 -6.096992 6.985556 -5.579162 5.520263 4.311496 0.7808158 -0.8471137 -2.7653449 2.4712029 11.610975 3.4701974 3.0555363 -3.0143156 2.635322 -1.97453 -7.0888643 -5.6907716 2.616522 5.1233625 7.284875 -15.031146 -10.528675 -2.7278936 10.764705 6.650466 -4.257719 -7.208846 21.877226 -1.3394029 -4.0188046 -20.391993 6.5161667 -4.575557 1.8168867 10.987286	Filipin III is a macrolide that is the major component of a mixture of four isomeric polyene macrolides isolated from Streptomyces filipinensis. It has a role as a bacterial metabolite and a fluorescent probe. It is a macrolide, a polyol and an olefinic compound.
5281677	-4.646596 1.8812878 -1.348837 -2.0164776 -0.42311674 -8.470324 -6.5294733 0.36026073 0.77745634 0.52308863 10.350104 -10.759547 -0.34785867 16.835682 8.850206 -0.0877727 6.1058836 -0.47200358 -14.231864 7.9871664 -3.188483 -5.29703 1.4923687 -6.0108438 0.2381029 -1.551682 -2.396904 10.228131 -2.7470984 -1.9667399 1.9163684 -0.6501518 5.5633287 5.1866508 1.5952411 5.0841594 -0.5395024 2.7164586 2.2250326 -3.2187803 -0.04885599 3.770291 -2.961802 -9.004767 5.0632825 -5.803436 9.052534 -6.6632133 4.1337185 7.9324846 7.1276464 -2.3254995 3.568367 5.1972666 -0.8548388 2.7794385 -5.9177127 -4.7321134 -4.6923184 -2.738619 -4.2135496 -3.072235 -4.1178 4.026234 0.024595 -3.3477483 1.6219548 1.696601 -0.16263133 5.6707315 3.5419266 -2.3863215 -1.0719396 2.2763 -3.0120914 -4.511443 -9.110705 13.739423 8.877662 9.346178 -0.36304504 -5.9127936 -0.3060978 -0.2598023 2.4520621 -1.1610283 -2.8435886 -4.4828935 13.140602 -4.4749155 -3.1733744 -6.9309225 1.2244962 -0.27164036 4.223277 1.7240586 3.130703 0.20842788 -2.5635395 0.24335125 -0.47443393 -9.270842 -7.937303 -2.944506 4.580871 3.867882 0.6564919 -8.259678 3.2279055 0.32665384 -5.5639615 -1.8451068 -5.219032 -0.5218504 8.518977 -3.8704827 1.215525 -1.2645327 3.0452466 6.482607 6.033342 0.6815235 -4.679155 -1.8979377 9.099627 -9.252502 6.9878383 5.0733395 -7.6789484 2.763002 3.4567018 1.8538793 -9.560434 2.0146744 11.854796 6.6533165 -1.9380214 -3.0114396 3.8752036 9.531042 -5.1097145 -2.5614333 -4.1322193 4.875967 11.68211 -8.144458 -1.517048 0.4287476 -5.9048443 1.4481083 9.068629 -3.0996342 -15.860157 4.101813 -4.519354 4.7623444 7.106935 0.89360833 1.8544055 -9.338191 -5.3463655 0.6490427 -2.276386 -3.614571 12.953047 -4.2728105 11.815345 7.4260726 -3.3231487 -3.861331 2.7989163 3.6156905 6.3861866 -2.7780168 2.5146832 -1.6944141 5.124286 2.2921941 -5.119461 2.4627028 4.4647117 -1.3808326 -8.709483 -4.41566 4.4961486 -3.4351747 -7.2231836 4.874103 0.28915668 1.5345516 3.7878685 -2.3918478 2.0064554 0.073085934 -6.4597125 -1.032145 3.4035864 -3.7575216 -1.4344106 -2.0888534 2.278942 -7.182573 2.8496616 3.4332173 -0.5181697 -0.0499612 -2.8777766 -1.3079565 4.6205645 2.7950118 -4.109183 6.0203695 0.14196597 -0.63713473 4.6079016 1.7520913 -1.2574903 7.056177 -1.1019307 -3.7024117 3.5415006 -9.346681 -6.165233 -1.4650705 -6.6617074 -2.547539 9.972374 -3.1563265 2.339073 -6.162877 4.530886 11.230534 1.7638612 -3.9853792 -4.0013614 -0.10630274 -2.6727061 0.70999026 -1.3405159 -2.6240299 0.6492975 -6.0771255 -4.5672092 -0.9731921 2.0562162 -1.5759319 4.994224 -1.1710701 -3.1500807 1.1732486 -0.99803346 5.517889 6.756518 -0.04115291 -4.2622714 -0.9103299 1.9026345 -7.0994644 2.4186504 -6.891834 -1.8829303 -6.58606 -5.9971147 5.8408785 -7.4457326 0.17065361 -2.2185218 0.9513871 0.07232324 5.8545957 4.844037 -5.06691 0.30910152 11.179361 11.447502 -2.2562435 5.769899 5.588774 4.2833934 -1.5732052 -11.550814 -7.6552515 -8.682623 8.132401 7.1839676 -5.62518 5.280283 0.21210961 7.9820333 1.2316101 0.5908586 1.2352314 9.473993 -3.4894755 3.4408715 -4.5842085 0.5161473 -2.1058762 2.498859 6.7499866	Pachypodol is a trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare and Euodia elleryana. It has a role as a plant metabolite and an antiemetic. It is a dihydroxyflavone and a trimethoxyflavone. It derives from a quercetin.
5082560	-2.3315122 3.4688702 0.08613177 -2.9768765 -0.119911745 -7.0900335 -2.7451928 1.942734 -2.483717 1.1597091 3.5390418 -2.9547544 1.4932303 2.500788 1.9849651 -2.4714425 0.72734886 0.7401869 -5.861927 3.7350845 -5.0080023 -3.5328145 -1.8792627 -4.6491284 -0.735768 -0.5739521 1.5252475 4.3059936 -2.03559 -4.370035 -2.246932 -3.4763305 2.1926045 1.2773284 1.1934166 3.1168065 1.5791328 2.8600225 0.028696418 4.419433 -1.0117435 0.69686127 0.9955366 -1.7937266 -3.2013454 -1.2924372 3.467687 0.570918 -1.6130973 3.6725552 5.436438 0.75164896 2.698133 3.472289 1.6561085 -2.422325 0.047367066 -2.6532264 -3.5823572 -0.31887555 -1.2263967 0.6353687 1.5361311 0.4869804 -3.6651008 4.058849 -0.15924811 0.15044609 0.34504104 0.5194939 0.26103008 4.1624126 -3.888071 -0.9087358 -2.9278257 -0.16361663 -4.4912305 1.0188977 2.1395679 5.888696 -1.2872192 -2.593277 -0.55289334 1.6764276 -0.19940454 -1.3853931 2.406506 0.39332676 2.7221324 0.6630478 -0.9999863 -0.98788893 -1.4290901 2.279708 -0.949474 1.0473822 0.30249915 -0.14800489 -6.540544 -0.974442 -0.6803442 -1.0845941 -4.9480424 -3.9166222 2.0370843 -1.7916443 0.885255 -4.0499544 0.5013822 2.8400726 -1.5041733 -5.2538376 -4.280323 -0.012844011 4.9695306 -3.9738648 4.876441 2.1272993 2.21895 5.3518224 2.1636612 -1.3269508 -3.9992864 -0.36513257 5.8504357 -5.547107 5.385219 6.4408565 1.0992079 2.6150591 7.3509183 0.551685 -7.5200567 4.203464 5.8913116 1.6612893 -2.0020828 -5.5346794 5.461668 4.6453714 -2.276949 -1.1109775 0.71998626 5.9444833 8.8107605 -6.4859095 0.352987 1.507809 -5.2995977 1.7099916 4.322981 -1.0008974 -9.785386 0.8288805 -0.26886788 -1.2479742 5.1285925 -0.078709766 3.4611726 -5.214256 -4.332787 1.518163 -2.579649 -5.8908334 3.328041 -5.7675185 6.6214867 3.0105457 -3.5575902 -0.6095631 -1.9231954 1.690617 3.6849074 -0.46320432 2.1848934 -3.7827904 5.3163366 3.8717132 -4.3383517 -5.701811 8.099897 -1.013176 -3.320918 1.0747433 4.0706725 -0.73262525 -5.9168835 3.346856 -0.13945958 1.430433 7.947796 1.9513294 0.5820471 -2.5465791 -4.7404547 0.54048914 3.3337147 0.56965697 -0.9188426 -2.1464984 -1.2471721 -7.4754353 2.4159026 2.4283497 -0.85215443 0.3495695 3.1209953 0.44694984 5.022439 3.7666879 -1.1769413 4.333374 0.6571813 -0.30497476 4.8181763 1.8137211 -4.8246927 1.0376961 -0.22539856 -1.1754475 1.3108302 -1.9943508 -4.6497173 -0.8592757 -7.1391487 0.5661776 2.482659 -1.0705693 -0.6124748 -0.116874665 -0.1147508 4.396176 -0.99945873 -1.9039924 0.14059773 0.09943774 0.68972176 -0.5237659 0.09153977 0.8017299 3.6797912 -2.356669 -2.6310985 -1.9156064 1.0663948 -3.3939838 1.3120195 1.2805514 -3.2305398 3.2526178 3.2346456 4.738283 1.0751461 1.2313341 -4.9901276 0.07621655 4.7198706 -5.230574 2.1876917 -3.5877576 0.34006435 -3.2865498 -3.534865 1.3876485 -4.1440024 0.278127 0.06987676 2.3319936 2.9529583 -0.19879867 0.6276358 -0.24754006 2.4636285 8.515483 7.968419 -3.0517833 3.5578556 2.8586495 -1.7893807 -1.5212083 -4.707277 -3.8611522 -4.2610154 4.165061 4.1519647 -3.4245315 2.940254 0.24291618 4.2876554 -1.5966802 6.444994 1.2716781 5.5083733 -3.6586049 0.254391 -2.9139926 -0.15528399 0.38190982 3.400672 2.379365	N-acetyltryptophanate is a monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of N-acetyltryptophan. It has a role as a metabolite. It is a conjugate base of a N-acetyltryptophan.
15661823	-1.9585161 1.9942607 -2.608275 -3.2520065 0.16372272 -7.5881906 -4.1160226 3.9709456 0.7791476 0.49216044 7.3884225 -9.10557 0.73866487 13.5042715 7.982892 -0.43375248 7.0077004 -0.4695794 -12.330429 4.875053 -3.9631765 -7.01217 0.86109275 -6.021351 3.1277354 -1.0787044 -0.63461447 8.243027 -3.5924125 -2.1780019 -0.92581654 -0.5476094 5.002859 4.261056 1.106253 4.87585 0.2396422 2.4254007 1.4603597 -2.3707345 -0.822408 0.94832224 -0.644402 -8.339802 2.6044514 -1.1040384 9.047354 -3.487036 3.0726233 9.165688 6.029089 -0.056851827 2.4754095 5.1610126 -2.060303 2.5222745 -6.7227015 -4.8499103 -2.4405057 -1.1561546 -2.912913 -3.295261 -1.6120098 0.89171916 -1.4102538 -0.9515102 0.87495965 3.6578798 -2.3378115 4.799376 4.6902685 -2.1345603 -1.101257 0.2916832 -3.0429387 -5.8152237 -6.559804 11.336494 9.1436205 7.713517 1.5080875 -4.888602 0.45209354 0.2588449 1.2473828 -1.0681907 -0.22232038 -2.8383968 10.01399 -4.8990297 -1.6969332 -7.2341514 -0.5990104 -0.44319403 1.9996579 1.3488348 1.960669 0.95144165 -5.955338 1.1897913 -0.3229927 -8.940987 -8.193723 -1.9106084 6.0835648 1.4410102 -0.3443328 -3.8584692 3.050005 -3.3587978 -5.636513 -0.7207318 -2.3640404 -0.6025393 7.605464 -5.193672 1.347088 -2.5879498 2.9827228 8.823338 4.787964 0.90671843 -6.0141993 -3.7787683 8.236886 -6.7158685 4.809241 4.889523 -5.525791 2.2137058 2.9449184 1.6536158 -8.253747 -0.8834992 11.289879 6.2515597 -2.554531 -4.178851 4.6673098 9.279473 -3.7900424 -2.9082556 -3.144223 6.1952925 10.819821 -6.7929487 -1.3932945 0.80600977 -6.5513854 0.04917889 8.836558 -3.616635 -15.563847 3.2542603 -4.739212 2.810348 6.383538 1.7708535 -1.0037657 -8.796769 -2.4267163 0.58113045 -1.5387194 -4.4080386 10.043787 -2.9087257 11.094994 4.8813124 -1.3969012 -4.9291596 -0.45551625 3.0700462 7.081597 -2.6520138 1.0013185 -0.92757756 4.520709 0.6686335 -3.8206375 4.2114234 4.4917917 -2.8261435 -9.832779 -3.6769063 3.2428355 -2.3991203 -6.1856766 4.0016484 -0.2662603 1.9434512 6.4286866 -0.46286255 0.60805696 0.93020165 -7.8493266 -1.0428598 3.6116788 -2.7600744 -2.5666542 -2.9001374 1.058251 -9.049461 2.435714 3.0963974 -2.459925 -0.50087166 -1.3560927 -2.8002694 5.3492923 1.9948851 -2.273658 7.056649 0.27299568 -0.012866616 3.886156 0.56408507 -0.9518325 5.189249 -1.547275 -4.78006 0.8613601 -8.245328 -5.95848 -2.1471837 -6.0378804 -2.0984724 8.531543 -3.5654275 2.3174646 -6.7337804 4.5861955 9.776176 3.358912 -2.608389 -4.901955 -0.8942372 -2.4414313 1.3990113 -0.0010594577 -3.2977297 1.1492525 -6.286212 -5.7254243 0.07919075 2.181629 -1.8783897 3.8080137 -0.48409504 -3.045186 1.6550053 1.2695203 6.31307 3.2688365 0.7448146 -3.9541545 -0.7806317 3.4264722 -6.4679155 1.742467 -7.2600393 0.04235337 -5.9438057 -5.6898937 5.245661 -8.680454 0.5626928 0.1889884 0.26779413 0.6006497 5.8935146 4.802747 -2.751112 -0.34980467 11.621188 8.914606 -2.3221292 4.7876234 5.853332 2.67534 -1.4422559 -9.43587 -6.908515 -4.9769025 6.337783 5.86302 -6.0579786 3.0019636 0.59744036 8.317027 2.430218 0.4025626 0.80239815 6.9859266 -2.0472791 2.2000453 -5.095409 3.490141 -2.64083 2.0297096 3.207174	3-C-methylluteolin is a tetrahydroxyflavone having the hydroxy groups are located at positions 3', 4', 5 and 7 as well as an additional methyl substituent at position 3. It is a tetrahydroxyflavone and a 3'-hydroxyflavonoid.
134692042	-2.934234 20.649263 13.071454 1.8139253 5.560936 -53.058037 3.7700434 -0.52075577 33.162235 10.117607 -2.0804625 -13.994098 -24.597292 21.4744 15.211231 -8.723705 13.205244 -20.643394 -66.26015 31.052534 -15.311069 -36.90069 -30.827435 -14.957871 -27.539963 8.561253 3.5087066 17.181202 3.242692 -16.093618 4.479339 -2.8596678 7.9855275 23.770708 47.34191 -2.3909774 -14.250256 28.589033 5.380087 -1.5382488 -30.962082 9.3525095 -4.8169813 6.037812 -7.5325975 -0.25562674 -1.576784 15.442978 -1.4384568 53.715904 18.170998 -9.34119 25.36574 2.8668175 40.83312 0.75818527 -9.720339 22.519762 -10.892836 -4.1181784 7.927642 -20.747858 -1.0115771 18.024195 -13.529634 -3.3134434 8.322308 10.90611 -2.4634907 -21.678223 1.5077903 11.710072 -22.054306 14.975331 2.8789911 -15.409825 -43.20822 30.851894 -6.448759 6.13068 -22.330774 -16.444775 -11.569482 6.546877 12.238787 -3.673369 23.840925 8.321074 18.458212 -11.577748 -3.029166 -0.5508003 -0.010072678 5.5724277 -3.9209874 -16.816217 21.523203 6.5426903 2.1845686 -8.809314 23.324633 -0.15710245 -34.21093 0.5026457 24.105211 13.814006 2.321274 3.1991546 4.7806478 12.461873 -16.376732 17.333591 11.665778 -6.7988615 38.224373 -24.040735 -13.965833 9.708497 30.52866 19.531202 27.205608 9.964548 -32.286995 -10.195476 15.997326 -55.803448 42.108875 19.073633 -32.02494 20.363605 -0.4597149 7.5578465 -28.095385 42.392544 56.83135 14.280563 16.388163 -6.060869 34.756847 36.06025 -22.25361 0.5388485 10.928155 11.093867 59.551647 -16.470139 -20.423807 42.67939 -33.747196 7.4047227 25.582613 11.3285055 -23.426373 7.8994164 -3.4458606 19.4804 44.61334 27.494556 50.96593 -11.041208 -48.05065 3.4786174 -21.77706 -1.94042 16.706482 -6.467489 75.83085 20.431854 -24.951134 0.24772446 20.61438 27.56362 20.360401 -9.125592 -8.2318325 3.5498488 33.611958 29.07252 -6.737117 -3.635993 -28.608526 7.9240956 -25.659899 -1.3858839 5.7636595 -8.978781 9.056989 -24.800568 8.389591 -4.1952496 16.807287 13.925393 4.2872753 17.98359 2.4573264 20.6977 1.2117342 1.1382475 6.4318695 5.583682 1.9567922 -4.074423 14.54 35.44829 15.6367 -4.474564 -9.698722 0.045684665 -3.4461539 21.676048 4.6938143 -8.488531 -22.610878 -12.43803 -15.104081 23.560616 -4.900223 0.9913771 13.138201 -19.074106 -8.007916 -5.5689487 0.775039 24.179317 -12.256001 -26.364368 -27.133175 4.3388467 14.532431 10.855764 2.0628057 7.353395 10.201253 3.7689075 -6.7998796 3.8848193 33.714264 -1.5797864 -36.391968 -16.388685 -9.062719 -7.0686126 -0.67494714 -5.035457 23.451317 6.675473 5.7282557 -21.880621 -5.7177978 -4.9784756 7.5461006 8.804242 -16.506338 13.48453 19.055294 24.963072 -0.32460096 -42.37678 -20.864834 9.167173 -19.812828 -16.067291 6.348852 -3.8634267 6.7436495 -13.452535 20.343946 11.877746 24.56878 -2.6519778 2.4920857 2.775571 4.2342486 0.6903361 42.629444 38.64734 -1.1166058 -19.167656 18.780348 15.236494 5.215455 -12.1009445 2.0381937 0.49333766 25.976599 -22.400877 -15.792187 -13.358286 32.67034 9.087061 11.044072 -12.405441 45.954453 -2.5946865 14.8537 -34.791733 -6.811785 -10.1754 19.75784 9.915255	Beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-D-Araf is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.
134160292	-2.7349672 22.054047 13.533054 1.4613453 4.504757 -55.358047 4.6630173 -0.24496934 35.29617 9.574182 -2.907379 -14.167767 -25.893791 21.453714 14.838641 -8.517095 13.381869 -20.50878 -68.01399 31.54233 -14.944078 -38.87545 -30.510742 -14.397679 -28.611624 7.6103253 4.0300355 16.027401 4.0652604 -15.740616 4.925458 -2.6622975 9.051436 23.232037 48.24893 -1.5430286 -12.609944 28.436522 5.37525 -1.7465539 -32.87965 10.267886 -5.3701005 4.391617 -7.2494683 0.58837384 -2.0988824 16.148695 -1.6598939 56.11326 18.52288 -8.396102 25.724756 1.6326797 41.438965 1.6805589 -10.623748 23.054886 -10.404168 -4.071308 9.49227 -20.625677 -0.99971163 16.518782 -13.516877 -2.9801075 9.406561 10.939673 -1.9479054 -22.83393 2.1011467 12.694717 -22.18619 15.654108 3.3683257 -15.639888 -43.87997 33.609203 -6.8560944 6.753997 -22.028875 -18.972378 -11.692676 5.697067 12.815709 -3.4903584 26.047413 8.45293 19.824772 -12.367011 -2.7040858 -2.3880544 -0.07526453 5.3243093 -3.2344425 -16.149277 23.86747 7.802701 1.2408621 -9.336976 24.316296 -0.9973307 -36.435432 -0.59240985 25.39819 13.986522 2.1923394 3.529165 5.7760563 11.324375 -17.125565 17.697857 13.130653 -7.2340465 40.728672 -24.27736 -14.413411 10.041169 30.256151 19.827456 28.148426 8.730407 -34.310375 -10.182124 15.272088 -56.930412 41.615276 20.305386 -33.328182 21.371948 -1.1540132 8.116346 -28.573141 41.517666 59.851448 14.704672 17.695347 -6.653325 35.915524 36.58876 -22.734325 1.3133708 10.942849 9.919935 61.49348 -17.834362 -21.874935 43.59747 -34.04362 7.568526 28.124376 11.003754 -24.390425 8.1037855 -3.499647 21.611273 47.64415 27.881067 51.9793 -11.228665 -47.931854 3.4825227 -21.962397 -1.6318407 17.2666 -6.332712 78.82098 19.620995 -24.80227 0.23676601 22.312735 28.920527 21.848852 -10.30743 -8.337695 4.467588 34.00759 29.613344 -6.610051 -2.251849 -30.236517 7.824991 -27.656607 -1.2599483 5.349794 -9.745768 10.8887825 -24.77497 7.2716026 -5.4077473 17.249552 14.486768 5.0222573 19.261538 3.0294752 21.635014 2.3030727 2.0996463 5.311626 5.9965334 1.7364409 -3.8307223 15.05798 35.79518 16.78797 -4.357845 -10.439061 0.006337784 -3.8249052 22.825275 6.3195605 -8.258692 -23.767164 -12.849098 -16.33101 23.321152 -4.938915 1.1111939 14.083905 -19.782545 -7.7215834 -6.023127 0.7035291 24.848732 -10.51862 -27.542374 -28.34142 4.8102407 15.59685 10.310804 1.8269347 6.9727154 11.190296 4.661243 -7.5357385 3.053895 34.870052 -1.0867282 -37.947594 -17.348604 -10.585395 -8.136622 -2.2908776 -4.1701 25.01629 7.2408524 3.8450532 -21.999516 -5.2059174 -5.2010984 7.4081006 9.572035 -17.022974 14.244708 20.187895 26.335949 -1.4432386 -42.55589 -21.23349 9.444948 -21.765652 -16.173948 8.407166 -2.2867913 6.567062 -14.339898 20.440706 11.796601 22.913382 -3.1967223 1.9057469 4.251825 2.5210052 -0.79864556 42.932682 41.50839 -1.7167056 -19.59622 19.936071 17.365934 5.866129 -11.764173 2.8399918 -0.6527182 26.447561 -23.918184 -16.620516 -13.963341 33.309227 9.483682 9.114991 -13.949144 47.988144 -2.0964358 15.3754425 -35.806076 -6.7186713 -11.05316 20.080784 11.483379	Beta-D-Araf-(1->2)-[alpha-D-Manp-(1->5)]-alpha-D-Araf-(1->3)-{beta-D-Araf-(1->2)-[alpha-D-Manp-(1->5)]-alpha-D-Araf-(1->5)}-alpha-D-Araf-(1->5)-D-Araf is a branched octasaccharide comprising six D-arabinofuranose and two mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-arabinosyl-(1->2)-[alpha-mannosyl-(1->5)]-alpha-arabinosyl trisaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue.
88994736	9.290576 10.290397 -1.8877422 -2.200239 -8.605844 -5.593592 -7.479861 0.04250489 -3.9555805 10.194809 8.97835 -8.877291 -0.40001103 15.788588 1.5774901 0.74873537 14.311377 -1.4692236 -10.907276 6.3525596 -10.469271 -6.6029963 -7.112667 -6.6052504 -10.682651 2.4478612 2.3119323 18.932846 -1.6818743 -5.6232963 1.700423 0.75641453 -1.6053864 9.338671 15.226334 0.7182076 0.94027936 2.3619516 -6.143692 1.8698069 -5.9648066 -1.3973765 10.867351 -2.115939 -4.195836 -2.3055916 4.936388 -1.3933859 -2.8896945 4.4790816 8.512463 -0.9684166 4.8736343 1.4595386 1.920554 8.93848 1.8259274 6.2947206 -0.6064716 -2.329763 5.2000995 -9.721524 -1.3612936 12.980485 -0.782698 -1.5582373 3.5841403 3.814324 1.6031098 -5.3776436 -1.002212 6.4031353 -6.4385962 -2.125495 3.8848197 -4.1698637 -4.6461535 13.661897 6.870146 5.3842425 -4.025481 -1.806638 0.12131548 11.091589 4.3984194 -7.976854 3.8810825 -4.166877 17.63893 -6.888403 3.4062047 -5.030075 -2.9370089 2.6696086 -3.0451376 7.6997886 -2.074685 2.7290392 -5.2298965 1.3204291 4.3150434 -8.264485 -8.151028 -0.013448417 5.5540485 2.790595 -9.916641 0.8442031 -2.327244 8.352924 -8.111907 -0.40494677 -1.0920833 -3.7332864 4.3741508 -6.29552 -4.4735537 -0.28930607 8.510948 10.471669 2.6753354 3.913472 -3.8840003 -1.8599622 6.6811833 -11.128801 10.869793 7.435008 -3.9877572 9.458566 5.233837 -0.44396228 -13.060913 1.679467 10.870382 0.31995243 3.3560412 4.6968603 10.184614 5.887788 -8.451867 -1.1256889 3.0964427 8.955589 4.28593 -7.7930193 -7.68229 7.732692 -5.2599926 -0.03769447 -4.796637 -4.9130588 -11.635887 7.0999823 4.8678684 -4.633294 1.9496361 6.7975235 8.236097 -5.5686035 -4.555708 4.175749 -6.72307 -6.808597 -10.11266 0.58092296 10.499214 3.1743984 -0.2491676 -1.5037916 -3.5372827 8.694572 0.6535385 0.4175348 -3.4552138 -2.4312081 1.5279036 8.896385 -3.4777153 2.169269 0.773569 2.5548556 -7.402116 0.2931134 6.040079 -1.6179569 -3.3504643 -0.13376062 2.7926817 4.447956 8.465278 8.603067 7.0464907 -7.514981 3.3607068 5.180141 6.927135 -1.9350448 2.7615905 4.9381175 5.868656 1.2372844 6.6462736 5.2340407 3.8533056 3.8399727 1.1002347 -4.9167624 3.2916183 2.0288823 5.201343 -0.5156593 -2.6602833 -2.2321062 2.5867603 4.3126483 0.90638125 -5.433208 1.9381164 1.4802665 5.2640147 -4.5464764 -2.3570876 0.25898558 -5.220282 -6.69525 -5.0818133 -0.4922792 -2.3299994 6.8698535 0.81382823 0.52834094 7.354574 -0.7802819 4.3101587 0.20680264 4.0046372 0.4613868 -2.0512981 -11.161436 -6.8665905 -4.430264 -3.4217803 -0.62060666 -3.0811832 4.3343225 -0.42132297 3.1570036 -3.4999828 -1.692754 5.057174 6.4290648 0.9528366 5.682346 -0.05831638 4.9970083 7.127472 -4.7531586 -2.4390016 0.77565503 -5.2180066 2.5633242 -6.6963067 -1.7824563 -8.684662 -2.2850814 4.907104 -2.0271327 7.7521963 0.778557 -1.8452779 -3.410829 -5.721432 7.8682795 6.518583 -0.065889746 -3.4245706 0.57818204 -2.4059772 -8.080181 -14.361631 -1.2060694 -4.317873 1.653302 3.30228 -6.3167195 -12.268935 -3.0569446 11.8526 7.145108 3.0117579 -0.31416 14.010474 -2.1586058 -3.067361 -12.937627 0.587606 -0.3508989 0.5708215 5.8441505	(20S,23,24)-trihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 24. It has a role as a human metabolite and a rat metabolite. It is a hydroxycalciol, a member of D3 vitamins and a tetrol.
6773	-1.4701486 4.3251634 -3.3236063 -2.5577445 -0.90426296 -3.97104 -4.932166 3.0760534 -1.7285666 0.7299233 3.9693332 -5.310308 1.5807093 7.0549083 2.686967 -2.4305708 2.352046 2.8954344 -6.1884704 1.6096795 -2.5539074 -1.8749583 0.98273754 -4.129284 1.5065941 -1.1065031 -1.6303893 5.5511928 -2.489925 -4.8365335 -1.4774842 0.5420155 2.134364 2.255003 0.0037686445 4.684088 0.46166438 0.18942255 0.087944165 -0.66117775 -0.15708809 1.4338003 2.1645422 -6.1001506 -0.58306974 -3.0221124 6.609359 -3.3808436 0.3023625 1.9831125 5.6172075 -0.89500296 1.9002814 4.0437803 -3.1781826 -0.17253813 -3.6508005 -5.618854 -2.8826582 0.54690063 -2.1309278 1.4492625 -2.7704244 0.07954401 -2.908696 1.8660936 -0.20371 2.7368736 -3.0559464 5.1506543 1.7183614 1.8667151 -0.3284362 -0.9877647 -0.9132369 -2.7880042 -4.717099 6.403857 7.9143324 8.491206 1.7651259 -2.5990758 2.0237145 1.1036272 -1.8411934 0.0018455833 1.2647218 -3.8385608 6.526099 -3.4483538 -1.5739816 -5.2753234 -1.4951274 0.51639295 0.5614345 1.3906388 1.3625724 0.09425947 -4.524361 0.73306835 -4.3784018 -4.581145 -4.9536476 -1.3803873 5.4176188 0.2514278 -0.17611313 -4.317998 1.1125953 0.48693648 -2.4573605 -3.898342 -2.8465688 -2.085686 5.219794 -2.1243734 2.9640386 -0.30367702 1.3488781 4.8635817 2.0032587 -1.1991403 -4.358889 -1.1298267 7.483036 -4.4591017 4.8968167 3.330782 0.5578096 0.89774865 4.5962625 0.43278188 -6.295483 -0.27867883 6.667418 3.7894733 -1.6806922 -3.6283932 0.2801585 7.027435 -3.0512853 -0.74354464 -3.2105632 2.7915788 7.0412984 -4.735631 -2.7211576 -0.114689246 -5.0309863 0.9553055 8.489172 -5.021894 -11.74112 2.5637643 -0.24441168 -1.4603922 3.1177797 0.08272896 -1.800089 -7.27207 0.69746155 0.47194433 -4.6585503 -0.9067452 4.8457284 -2.0445187 7.1036983 3.0477605 -2.0384471 -3.5527482 -0.4150437 -1.3326066 4.291089 -1.4061655 1.5513599 -3.6499803 3.6128213 0.23273352 -2.7902923 2.5286663 5.829597 -0.521639 -5.154174 -2.774668 1.5825145 -0.292778 -6.993655 5.203039 -1.987171 -1.1203334 3.7634695 -0.6021525 0.50211173 -1.8751634 -5.9010525 -4.09223 2.627748 -2.0121377 -1.2108783 0.05995231 1.0827618 -8.849778 0.92054695 2.2850378 0.77679235 3.1949632 -0.15630817 -4.4936423 5.582563 0.7149911 -0.04793654 8.868502 2.3198807 3.4492774 3.9452548 0.5150987 -0.7059238 3.5182998 -0.27641666 -2.826386 1.4021349 -7.6407948 -4.4820943 -2.5200322 -5.601935 0.22411439 7.3899636 -3.4135861 2.4519858 -5.3163066 2.797218 8.700284 3.797017 -3.3719878 -1.5402045 -0.5696773 -2.2809532 0.23201552 2.8551223 -1.4917107 -1.464064 -6.9550734 -5.625242 0.8641853 -0.9569479 -4.7161617 4.91669 -0.5775844 -3.9098444 0.525131 2.2477782 5.0859127 4.134551 -2.6712883 -2.164201 -0.5950192 3.251382 -2.5418968 1.4278213 -6.543722 -0.11014527 -3.816491 -6.2135577 3.7243173 -5.0379543 -0.7917396 0.34358588 1.3789613 -0.5405177 3.4771674 1.7993009 -1.2387643 0.6129483 8.230961 8.033404 -3.0389686 3.797233 4.0508432 0.8011488 -1.7347783 -7.626532 -7.103685 -4.1764927 7.303891 3.6611884 -3.5669553 2.0765078 -0.27397323 5.6267934 0.9202063 -0.34569618 1.6829693 5.3962927 -2.6734114 1.5199981 -4.603484 3.0296788 0.97571766 0.06493178 5.5636697	2-methylanthraquinone is an anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a methyl group. It derives from a 9,10-anthraquinone.
54681167	0.12585506 2.8943973 -0.7356662 -2.8064966 -0.49692237 -5.952807 -3.745884 1.7879403 -2.2286184 2.2067542 6.6968613 -5.179624 2.2957249 3.5134797 3.1236143 -0.80326545 2.3322313 0.036767162 -6.230745 3.1095595 -2.6178346 -3.5846195 0.60330224 -5.3934474 -0.9848219 -0.1415033 1.8500762 6.082734 -2.3881702 -3.0282216 -1.2464541 -1.133204 1.9989274 2.3762643 2.216249 3.365537 1.4597404 1.8842344 1.0939108 1.3004539 -1.1862171 0.5389205 -0.321561 -3.2628264 0.565566 0.5520761 3.5151842 -1.9091928 -0.6483588 1.6155901 3.7720294 0.6196843 0.14610942 2.277324 -0.6613798 0.2012473 -3.7729235 -0.5581058 -0.20817816 -0.5296837 -0.7831985 -0.5386142 -0.9830097 0.43863517 -1.0452482 0.9888865 1.202867 1.4530019 0.27978367 -0.48437893 3.1288862 0.13111858 -2.0384452 -0.2924496 -2.456239 -2.919099 -4.929632 4.6033554 4.9685893 4.6843414 0.6837038 -3.2014704 -0.5937475 0.55052435 0.33270887 -1.6169845 -3.3015237 -0.58391756 3.9877043 -1.7922709 -0.4587493 -2.8453355 0.7792136 0.30642888 -0.018972859 -0.107701845 1.1859806 -1.4494454 -4.70341 0.8020123 1.242018 -3.4562943 -3.8123245 -1.555271 1.3475928 0.6384086 -0.513312 -1.9275523 1.7662146 -0.43319592 -1.3657974 -1.1627918 -2.77587 -2.598482 4.067783 -1.8427922 0.29549626 1.7969921 1.4758193 4.545376 3.134883 -1.2388022 -1.324027 -2.027383 4.272351 -3.880767 2.7677886 4.2530265 -2.2659388 0.555135 0.9048103 -0.43600357 -5.374307 -0.26823023 4.3520064 3.2943587 -0.60895306 -4.264238 4.171048 3.9281456 -0.45798057 0.5656996 -0.9161685 2.165322 5.2973113 -6.336345 -2.6327949 1.8332071 -2.1403222 0.12584347 3.2920353 -2.0406337 -6.6624026 1.2995603 -0.25124836 0.86342275 2.193932 0.76910776 1.4481865 -3.5399575 -2.3655407 0.677979 0.6949746 -1.597205 5.071282 -1.6979196 5.318939 3.5086951 -2.1801536 -1.8917018 -0.23459746 2.480442 3.0048912 -0.36116993 0.008399606 -0.349655 4.0414505 0.4605769 -1.9310997 0.680153 3.1281936 -2.8033447 -6.4035077 -2.0557609 1.1482983 -0.68924135 -4.5273495 0.7924858 -1.1514323 0.29030982 4.0421124 0.955288 1.5768042 0.5636214 -2.3585603 1.1784698 5.176036 -1.4912018 0.42630458 -0.52735114 0.026920408 -3.3062692 1.1106554 2.1642706 -0.7430942 -0.85422695 1.2564019 -2.4152727 4.0384717 0.42274716 -1.201786 3.8290746 1.9943537 -1.3848875 3.8555837 -0.8032541 -0.8763912 -0.20868927 0.83017695 -1.6560743 0.9824482 -1.6464196 -5.1947145 0.58799374 -3.3070042 1.2408458 2.1396914 -0.07794586 0.730361 -1.620192 1.933014 5.2623577 1.0155505 -1.1292866 -2.3517923 -1.8219867 -1.8133521 -0.6826775 -1.2885987 -1.6910312 -0.12288402 -2.5091925 -1.8851913 0.070174485 1.1158496 -0.74486244 0.10961905 0.73797077 -1.9023726 1.3770384 1.6825613 3.201702 0.546785 0.8512349 -2.1701157 -1.3743243 2.9097853 -2.40251 0.14832108 -3.6405685 0.7330443 -4.00348 -3.077261 0.5886978 -4.1695795 1.168518 2.0318916 0.20346242 0.69560236 0.7056638 0.9029778 -1.1042477 1.2854761 5.729727 2.6632504 0.18438193 2.0418239 3.1326098 0.63938236 -0.36844546 -5.283392 -1.2472806 -1.3198789 3.0091386 2.2365766 -2.2884865 2.1410632 -0.3956591 2.6442914 2.262385 1.1222337 0.40341735 1.9953475 -1.065177 1.0808021 -2.357573 1.5152632 -0.07928705 2.8038864 2.7788074	Cis-caffeate is the conjugate base of cis-caffeic acid; major species at pH 7.3. It is a conjugate base of a cis-caffeic acid.
45266581	7.3849444 18.904457 7.2024946 -7.8641376 7.0924096 -23.46188 -4.248524 16.428457 5.8868265 13.460151 16.965824 -12.652332 -2.2197735 6.616468 5.192719 -11.402389 3.9137294 -0.6607568 -29.516071 11.065247 -21.904943 -17.873804 -19.801973 -15.6887245 -16.040457 8.217444 4.1945267 15.968802 -8.205184 -14.731648 -1.5480475 -3.8253257 2.267983 14.996822 18.311394 7.498927 3.9064283 18.808142 0.39091107 5.0355463 -13.996363 -2.24766 -3.9648187 -8.04551 -17.252808 1.710798 8.8090725 0.12774622 -4.804902 7.7614636 22.954517 -1.9236012 14.426585 10.43118 18.620548 -5.9576607 3.5269604 -2.4425812 -9.795609 -11.235654 6.392664 -11.164245 9.135474 11.925888 -3.039593 -0.6134438 7.564552 1.0624943 5.6815176 1.769268 0.41862875 8.208826 -18.943485 6.5115547 -2.5275116 2.032458 -18.72802 6.5994616 5.670128 6.5343723 -8.540506 -11.8224535 -1.5934151 6.886848 2.4226918 -2.6600964 13.6931095 9.743399 14.904306 -6.8252354 -4.125448 0.09647342 5.7121353 2.8922043 -9.038918 0.24689047 15.059894 -1.417244 5.2746854 2.841253 9.370485 9.051226 -10.427409 -1.9674982 -2.9020634 -3.6597488 1.5800433 -3.3623471 8.553428 20.910128 -18.450302 -5.4674883 -11.431439 -1.2155377 16.354445 0.5742744 -2.28113 -1.4345834 13.960181 12.001272 19.894213 -3.3666499 -25.728592 -1.0814247 11.201136 -23.394392 28.141846 15.497419 -1.1020097 20.022448 12.752299 0.146548 -16.30559 17.706116 23.476397 2.3220258 8.445898 -0.5741145 26.740244 14.704972 -0.5046605 -6.2160087 4.9427032 17.306637 26.545105 -21.582464 -3.2917137 26.535713 -22.116056 3.178229 15.183859 2.682395 -22.748747 0.28793705 -4.9340234 4.9987025 18.651875 20.151299 22.331827 -9.8923235 -13.760303 2.8941433 -20.189976 -11.074143 9.647646 -12.965304 26.013708 11.393771 -19.219257 0.30040318 7.668083 12.235814 10.517527 -7.991165 1.988215 -7.640861 23.475689 9.640203 0.9918809 -7.136677 2.535173 -0.19705732 -6.668766 -3.2628908 11.250695 0.038230326 -2.9750378 -2.7040985 4.0371804 0.29552248 15.027454 14.163476 1.2254556 -2.6933289 -9.545009 4.517065 1.6267928 -2.6610956 -2.410716 -1.4339752 -10.722994 -10.8666525 11.390889 17.8964 2.2710118 3.6894562 2.8568754 -2.0788648 13.121662 13.915384 1.7375567 2.771327 -0.3477213 2.94389 -1.497516 10.199971 -4.9692426 7.1536193 13.65021 -0.11182355 -1.9795827 -7.718825 -8.879252 7.361928 -16.255915 -11.192855 -3.7491946 -0.33606195 0.12378062 -1.7063614 -2.5297675 13.092038 -6.0820985 -6.4888988 2.4389148 1.6663612 19.141184 -4.7140055 -0.94306743 -3.0671885 8.623284 0.4037102 -1.4901084 -7.5815234 13.057314 -1.9717946 2.412971 -5.309074 -3.9110694 -0.21629706 14.063833 7.5004315 6.1681476 0.08314839 -2.2319221 7.89519 4.784069 -20.70202 -3.9674041 -4.3838353 -0.14675727 -7.923982 -1.8859723 -3.6821773 7.541415 -4.045609 5.1884766 4.0072546 10.762849 -5.9400153 -0.8859742 7.478551 14.970814 -0.59762424 22.999245 4.228766 -0.014110953 -13.582604 -0.44542247 3.6400468 3.1087408 -7.713714 -10.071125 -0.2812722 14.667487 -9.021308 -0.919773 -7.481006 8.276598 -4.7630577 17.705744 0.8149361 14.576792 -6.6213775 4.3916707 -17.319965 -3.546722 8.703445 6.7617936 7.614195	4-aminobutanoyl-CoA(3-) is a triply-charged acyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 4-aminobutanoyl-CoA. It is a conjugate base of a 4-aminobutanoyl-CoA.
16722114	2.401508 11.586989 -11.072446 -10.503245 -6.9365416 -7.6352234 -7.358461 10.761627 -0.2617983 11.622386 7.146582 -25.682795 -0.80074704 10.759908 1.2778203 -15.386929 18.11765 -1.7463208 -24.976587 1.3524308 -0.83868617 -20.304066 -8.725901 -9.335525 -8.515354 13.221631 1.8233926 21.03354 -8.998225 -23.073288 -4.943295 -2.6850078 2.2235813 20.045433 10.924563 7.5530643 -9.513179 17.288681 0.4632152 9.719252 -9.044064 2.9301722 7.546718 -18.53819 -20.592487 -0.33051187 -2.8923743 3.0796952 -3.0025918 9.966061 6.9739065 -7.398146 9.041513 15.53392 6.5095778 11.021496 3.787422 -1.1507694 -4.1701035 -5.3279314 15.434351 -12.8643875 -2.0127585 16.532766 -11.520103 -6.8113213 9.473164 18.663683 1.3660244 -3.6076605 1.958424 7.29585 -25.459518 -6.1254916 2.7736375 -8.607757 -4.11557 9.738658 11.29831 18.889528 -0.9221601 -12.896454 -5.2768764 18.844236 6.15157 -0.5871698 1.777091 5.1280694 9.678728 -11.646105 -7.308631 7.0206156 5.2556233 -0.12565929 -2.393628 9.821828 3.6868832 1.0424778 -8.58445 -3.3802457 4.2100077 -21.544035 -17.071276 -5.096793 3.438306 4.238604 1.1689664 -13.280639 -2.9398735 19.495775 -6.0765038 7.586828 -16.247784 -10.113925 10.022371 -4.1424427 10.573873 -4.476542 3.2842424 21.321823 9.2995825 -1.4404241 -11.119844 -3.8261597 7.228125 -21.855392 22.256817 5.5432363 -1.3723353 16.088524 13.063857 -8.218271 -13.722701 3.746645 23.394024 6.0342193 3.8521652 11.859197 36.34815 18.872028 -12.394853 -7.048794 -4.9368086 11.424119 12.428741 -24.05352 -16.026693 14.34543 -15.910437 3.9329739 -0.46827585 -1.3399727 -32.18468 -0.7681181 -1.7736812 -1.7541978 21.636877 20.265728 22.599274 -16.699936 -17.516104 5.9803295 -8.890393 -12.82778 -1.4687831 -7.2501516 23.376423 13.289362 -13.078107 0.5218345 -1.0511937 7.0438695 7.974467 2.6952555 -1.6105591 -9.19267 11.851724 17.910727 -5.7117877 -3.2355664 5.1967926 -5.3436513 -16.365808 -6.25008 15.663946 -1.8434955 -23.571598 14.679758 8.677586 9.402046 27.970442 17.989346 0.441023 -8.46456 -2.1911926 2.76872 15.666977 2.6244693 9.310567 -2.4934838 -12.689657 -4.6512375 4.5373225 20.400307 -11.172739 -3.6488864 12.07886 -1.8136483 9.842598 10.751424 1.9991864 18.184256 5.7372875 -14.579273 20.678328 -3.0357296 -8.992587 -4.2789035 10.998742 5.294544 8.630721 -8.147095 -16.743776 10.720885 -25.110823 -5.391663 3.4863973 -0.308102 -3.0394425 -0.11226311 2.4595256 8.657281 -8.886054 -22.448278 4.608785 9.231431 23.313404 -4.854165 -1.2572217 -13.464879 4.665029 6.6802273 -15.547044 6.4952116 -7.7919736 -17.745422 5.435387 9.221668 -4.383526 -3.7227764 21.037876 4.536238 -16.256271 4.495513 0.92832816 12.563042 20.023384 -8.70068 -0.5853542 -18.325207 -2.2142756 -19.464582 -10.123467 7.0726013 -4.470562 5.513867 6.463515 -2.3293695 6.8510695 -10.958695 -9.219016 8.450902 12.6914625 18.50224 8.692139 1.1511782 -3.0338287 5.9930816 -8.58728 -12.429088 -15.492521 -3.1897607 3.208747 -5.7857585 7.841952 -7.985083 -8.899994 3.5736988 20.142056 -6.691044 18.992584 -5.8502235 23.225515 2.2309427 -5.4606276 -24.19125 12.444026 3.1659203 12.977481 19.059696	Hydrogenobyrinic acid a,c-diamide is a precorrin. It derives from a hydrogenobyrinic acid. It is a conjugate acid of a hydrogenobyrinic acid a,c-diamide(4-) and a hydrogenobyrinic acid a,c-diamide(2-).
644019	2.340642 2.8307881 -1.7157567 -4.67986 -1.217854 -2.9384809 -5.6260467 2.046047 -2.457342 5.7978573 4.473253 -6.133467 2.6543853 10.953551 4.179254 -0.28430748 6.9499593 -0.6521196 -7.70891 3.9882646 -4.835002 -6.713909 -2.7974656 -7.7501006 -1.515182 1.5192863 1.2413313 10.964487 -1.7865031 -2.2478952 0.27023634 -1.1283867 0.51217544 3.950519 4.5895834 1.7286946 -0.09550217 5.4616504 -1.035031 0.15933782 -2.7300062 -1.2465025 4.72209 -3.9216852 0.7385281 -3.092722 4.4372377 -3.7266455 1.4558415 7.509297 6.418539 -1.664951 4.028411 3.1129043 1.8334507 2.0465887 -3.0595434 -0.52215713 -1.2395725 -0.6047153 -1.2251207 -5.446794 -2.376571 7.1991653 1.727706 0.16321489 -0.22554639 1.409303 1.4296299 0.9509018 2.3534865 0.639475 -3.618391 -0.7889187 -0.6080307 -4.7705073 -5.2633805 8.571524 6.96036 4.3758106 -2.859443 -1.8023723 1.2292552 3.6384394 2.5958846 -2.8614447 2.1849122 -3.2150493 11.975845 -4.537646 0.49139434 0.5887866 0.36563545 0.8949356 -0.32398683 1.5751492 1.0969379 0.8700736 -2.3173728 0.6987737 4.366945 -7.0365396 -8.004878 -0.8224266 2.3817487 2.1518388 -2.24367 -3.6485393 0.6203551 2.2993538 -3.9959633 0.46008468 -2.811442 0.017386608 4.4718237 -5.592786 1.4115063 -0.1716184 5.13624 6.9516625 5.0460477 1.7374477 -3.5362039 -3.0021186 6.1713696 -10.17401 6.070061 4.9003882 -2.6218278 4.3022776 5.6977854 0.6758557 -10.328762 1.7256972 9.935611 4.4907084 0.90126324 1.0341328 9.292824 6.563491 -6.422663 -0.9529431 -2.4950917 4.490226 6.7561526 -10.235126 -1.9790028 2.847486 -8.202428 3.1144276 1.557018 -2.38166 -11.025476 3.6435301 -0.8000354 0.1591823 5.673095 5.578458 3.294955 -5.006432 -5.8911376 2.188685 -2.8076031 -5.688438 2.1809154 -1.8450778 6.232316 4.2945 -3.047428 -0.63107955 -0.6185444 4.2357006 3.7434096 1.1911039 -0.60583377 -2.343897 4.81995 4.9195795 -3.8076408 0.3235911 4.5604525 1.8583828 -6.262008 -2.3990862 5.9846406 -2.4570103 -6.419184 2.1798215 1.312351 4.4672265 4.7935815 4.594692 0.8294766 -0.9738972 -3.5678077 -0.2605934 2.850405 -0.25831822 2.0829418 1.4279604 0.6824953 -5.557073 3.1244497 3.4157 -2.2140958 -1.7702988 0.5483622 -1.7171474 2.8519807 4.0073175 -1.6892632 4.122627 0.48157746 -3.3355284 1.7053506 1.0325553 -2.7334824 -0.5205714 1.8574351 -3.493205 1.2003866 -1.9020058 -4.9184847 2.4980662 -8.4646225 -1.5857201 0.9839964 -0.97763973 -2.10091 -1.523536 2.5119703 4.257259 3.4964302 -5.1782303 0.4845414 2.1506531 1.8675427 0.5380026 -0.2083504 -3.2974977 -0.869261 -3.291072 -1.8403199 -0.3617346 -0.16012388 -1.0868536 2.049282 0.45931706 -2.3655899 -0.1165406 1.4062762 5.207591 0.9271949 2.3484633 -0.28423613 0.2524972 4.83539 -6.6200476 0.38411248 -3.1794026 -2.0319338 -2.4553905 -5.735475 -1.9402776 -7.0186872 0.27418506 0.7873197 -1.433764 2.9110188 3.044751 -1.8315171 -2.5901086 -0.9821725 7.3688374 4.452677 -4.1035075 0.7866515 2.87664 2.6886535 -3.0388525 -9.914235 -3.8609862 -3.9783242 2.8569593 4.874025 -5.599011 -0.62949973 -1.4864552 5.9453773 3.4010096 1.5148072 0.22855027 7.9403653 0.16146642 -0.09368716 -8.281065 4.34273 -2.5025694 0.4220876 5.222537	Cannabidiol is an cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4. It has a role as a plant metabolite. It is a member of resorcinols, an olefinic compound and a phytocannabinoid.
22956467	-0.6712428 6.436086 -3.588097 -5.453186 4.7429667 -7.5090017 -8.178135 5.52156 -5.9558907 4.0414004 5.9740343 -9.500714 0.30363587 1.9725671 3.3143797 -4.7210026 -8.318573e-06 1.5032288 -11.912513 2.8308952 -4.2703686 -1.4963275 -0.86620075 -9.796503 0.8312471 1.7570391 -2.5679388 9.364825 -5.4613814 -7.0957136 -0.6359257 -1.0870843 2.8425589 4.3189497 0.6369746 3.2891133 -1.1437993 7.3607135 -0.41439065 0.8957409 -5.2494206 2.7192311 -0.6621635 -5.2695084 -4.159927 -3.5848603 5.298114 -3.474619 -3.386992 4.8239336 8.1164055 0.15785491 4.865595 2.3522546 -0.10091723 -3.2592156 -3.7704453 -7.2092037 -5.0317926 -1.78298 0.666651 -2.7190714 -1.2103531 2.0816054 -0.26350433 3.485133 0.3606843 -2.410654 -1.3477395 4.715731 1.9286156 1.6032594 -4.6601686 3.9025536 -5.0041823 -1.1159726 -5.306933 5.13384 5.435873 8.661053 0.5142267 -4.425244 -1.7609327 0.6030207 -1.0982618 -2.2340212 1.7486393 0.5561875 9.292528 -0.57896197 -3.1003628 -4.255052 -0.10655674 1.2301567 1.6653842 -1.5801065 1.5382788 -4.294677 -4.017107 2.723609 -0.43924335 -0.9192227 -6.15308 -2.4132473 1.7139902 2.2623372 3.3934574 -6.0656734 1.0765377 6.1902947 -3.505492 -1.3038436 -7.264737 -0.4223827 8.509127 -2.9992497 6.3687797 2.2274237 -0.053023994 8.034828 4.084724 -2.74816 -5.9804287 -0.6970528 6.504094 -9.604299 7.957363 8.202262 0.9731009 2.9320562 9.367155 -3.0674415 -5.3201327 5.260951 4.889283 3.4230847 -3.394996 -2.8678463 3.7041185 2.9545836 -3.5509138 -0.60041624 0.6302803 2.4021728 11.319532 -8.905373 -1.7982109 5.9255967 -8.248955 3.3836136 10.124767 -3.3308215 -7.853591 1.0514239 -2.7595956 2.0124574 6.0651355 2.7009716 5.1272902 -6.3023906 -3.5985558 -2.4788802 -3.8693464 -3.5195174 9.771485 -3.9803998 11.221365 7.265131 -5.34375 -2.1443648 1.334024 0.34700796 5.941759 -1.4128121 3.4933357 -4.60044 6.598259 0.23386997 -8.619303 -4.9006104 6.4352355 0.2263214 -6.780946 -4.6125 4.5729504 2.4455056 -7.178308 2.627386 0.24855138 2.5298986 9.254906 0.47629064 -2.396912 0.2968862 -7.7029443 -2.3655772 3.127278 2.16084 1.0544149 -0.0074690287 -4.3461375 -11.081353 0.6611553 4.2018743 1.613964 -1.789861 -0.30331528 -0.21283916 4.9112196 3.8256826 -5.662909 6.826141 3.969222 -2.2000484 5.5051575 3.2609758 -3.8752465 4.7587075 1.7943887 -2.628885 3.8974643 -8.004429 -9.824703 -3.2840211 -11.681136 2.188428 4.772986 -4.4555345 0.759418 -0.004482627 0.48122868 9.847079 -1.7152315 -4.157368 -3.172499 2.9167464 2.5196009 0.39717287 0.33884144 -1.0260605 3.415996 -2.813717 -1.4158893 -0.38967305 -2.5242696 -3.3699148 6.776751 0.21302079 -3.2829807 5.3930435 2.6383152 4.660566 5.581159 1.281205 -5.371644 2.795478 3.4204898 -7.3065004 -0.18032674 -8.530833 -0.48078412 -4.6672316 -3.9155288 0.44594502 -1.2386565 -1.1088034 -2.735832 2.8558345 1.5145187 3.1158278 -1.4782138 -2.6560884 3.5620356 6.7699695 10.681879 -1.897156 1.5101533 2.3771255 1.8989863 0.11471219 -6.0204716 -10.481716 -5.4153523 2.716913 4.999729 -3.0649514 5.659689 -1.6582032 5.2237225 -1.1150618 3.8478963 2.81443 6.4656324 -1.8785042 5.2593393 -5.430877 3.2430527 2.1748838 3.5506027 7.5763946	Pentamidinium(2+) is a carboxamidinium ion obtained by protonation of both amindino groups of pentamidine. It is a conjugate acid of a pentamidine.
6367315	6.629724 5.1127725 -1.6926473 -4.2837677 -4.490102 -7.4427648 -4.515886 -0.0014575645 1.5241174 9.212055 6.354822 -9.708921 -2.3918283 10.44485 0.82078797 1.6063246 8.291812 -4.1367974 -11.343982 6.2455916 -9.735531 -9.210413 -9.271032 -3.477269 -11.025967 3.507136 2.3741195 17.859371 -1.1546272 -6.54588 2.5447707 2.1699998 -3.279458 7.4983406 14.440204 0.37539715 -3.3614864 5.0592146 -7.2551827 0.9323201 -6.250844 -0.5992596 9.272498 -0.76266026 -4.0823092 -2.7721643 3.7136574 -0.5818039 -0.79971004 8.287704 5.7904882 -4.445769 6.582979 -1.8598636 3.9344015 4.5207276 1.7058252 7.0734615 -1.8198768 -1.3859456 5.339267 -10.1754055 -1.0595056 13.761878 -3.9368896 -2.4634373 3.8802233 5.7043753 2.48883 -6.2564797 -6.0607376 4.1968017 -8.356383 0.17286327 3.7300634 -6.115379 -4.3378835 10.048091 4.1222305 4.7109046 -4.9822855 -0.8345666 -1.8276892 8.868487 3.3407176 -8.7724085 7.0915046 -4.1978035 14.763374 -5.9797106 4.289014 -1.7174397 -2.5035434 1.2274857 -3.127967 6.1427603 -1.3257897 1.9825325 -3.3709252 -1.3493495 2.579619 -7.350474 -9.487341 0.8733653 6.4382243 5.5154176 -9.619631 -5.715853 -6.7699037 9.820093 -10.206204 1.376813 4.8767943 -0.24844338 7.1299067 -7.2041745 -0.6756283 1.6359335 7.0456767 9.145126 5.2229075 4.3814745 -5.290116 -1.5842156 5.784444 -13.480207 11.498679 6.7603292 -6.7303386 7.513354 6.5799274 0.7529067 -11.569053 3.1099675 8.019242 0.7498753 6.734634 4.8298817 10.854296 7.1626706 -8.702896 1.6449082 0.8305522 5.2073545 2.2678638 -6.673086 -7.470574 7.438993 -6.968439 0.6980138 -3.4028373 -2.0355637 -8.120022 3.4841359 4.914597 -3.5562408 7.13961 6.02674 8.421637 -3.5684824 -8.915128 1.8232284 -7.6823936 -5.9366684 -11.795613 -2.4905384 10.392174 3.7524903 -6.1170926 -2.739491 -1.6626741 6.6052256 0.6623769 2.5399122 -4.041814 -4.495794 2.6478436 11.716099 -5.682773 -1.4819494 -2.526367 6.864639 -6.898388 1.2184004 6.5051227 1.149484 0.1621166 -1.6668125 4.118576 5.9836993 7.47854 9.855286 4.3442607 -7.9256415 3.2372 3.2188163 6.1421456 2.5240288 3.9069257 5.0530834 4.7372937 2.6739843 7.147991 8.216066 5.567523 4.701359 3.4524946 -0.7856091 2.0495172 6.209536 0.9798066 -3.53953 -7.8248477 -6.7636585 -0.3573376 4.181126 1.421743 -3.8539064 -0.51098716 -0.9281411 3.5373533 -6.7677026 -4.299476 1.4975474 -1.9955988 -7.164735 -6.716879 1.5676214 -2.1069186 7.934435 0.5126051 -1.0853282 2.9473608 -0.19344157 3.4561055 2.8532863 6.394461 0.62078196 -1.0005767 -8.480991 -8.048607 -0.43626335 -2.0642357 2.4457319 -3.2707691 0.9765158 -2.2475584 4.3873906 -3.350313 -5.619525 4.84183 0.6647305 -3.0184672 4.9398184 0.7102324 8.036394 5.757121 -5.065299 -1.0814104 4.6602554 -6.092249 1.8326802 -4.9737034 0.973522 -2.8185582 -2.0880597 2.5776305 -3.4352193 6.990226 -1.0619159 -2.4912336 -3.8719962 -4.965699 4.202487 10.629955 0.34061685 -0.1949544 -2.6856627 -0.7410152 -7.2926908 -8.722202 -3.6890063 1.2521591 1.1142697 2.623381 -8.390444 -13.032019 -3.0787458 11.094068 4.690784 2.7866719 -1.5209125 14.092479 -2.4833417 -5.011362 -14.2594185 0.63328874 -2.7521224 1.8396146 5.096993	6alpha-hydroxycholestanol is a sterol that is cholestanol in which the hydrogen at the 6alpha position has been replaced by a hydroxy group. It is a 3beta-hydroxy steroid, a 6alpha-hydroxy steroid, a diol and a sterol.
3080607	0.29108635 7.5555305 -2.8495307 -2.0928538 1.9844124 -3.4846444 -7.610517 4.1611023 -0.08127166 4.5836782 5.06964 -7.15867 0.72785735 8.234006 1.9889035 -3.069434 1.383445 -0.083899625 -10.880577 1.1706318 -3.31087 -1.8586298 -4.1908565 -2.04094 -5.131502 -0.10902106 -1.6637659 4.33935 -0.0077687055 -3.5294676 1.9709644 2.4508302 2.0080137 4.6316376 5.862157 2.6365469 0.97253346 2.0670528 3.856942 -4.079061 -0.23957355 0.5966495 -2.753463 -1.7577013 -4.0028176 -0.04699573 3.9165044 -1.5493869 1.5677226 1.5740247 3.446735 -1.1852219 2.279268 3.0577197 0.278371 -0.26952654 -1.0084403 -3.6402023 -3.607789 -3.2731113 -1.2226427 -0.16520084 2.024991 1.4838146 -3.6274114 -0.644365 0.14142679 2.5376627 -0.9818441 2.3836288 0.66610575 0.025031377 -5.9122353 -2.1533706 -1.9948767 2.501596 -4.1387544 4.7616615 4.616957 4.7705 -0.59511894 -3.3905492 2.4472003 2.835355 -2.1404638 1.5262247 0.4622682 0.44137758 2.8034697 -4.4625683 -3.6770635 -3.644196 0.7407167 -1.3643026 -0.6159779 0.011315655 0.06108986 -1.0368078 -1.2772856 -0.073304474 0.34482858 -2.9323645 -3.8086333 -0.36592388 1.5769587 -0.6425197 2.6641626 0.35747665 1.1957685 1.6648134 -4.2865696 -1.575333 -4.3759813 -4.58455 6.8182673 -2.0191221 3.362347 2.859721 4.78667 4.8917494 4.764368 -2.3391795 -7.283715 -0.8785066 5.7293944 -2.8680136 10.671879 1.958848 -1.6501532 2.5490522 2.7044778 1.1593187 -6.2983494 2.4333475 7.8533654 1.3798847 -0.0023337714 -2.161648 5.5551057 5.6348186 0.23298642 -3.1627002 -0.41942966 5.7721443 3.652145 -2.648031 -3.2568626 5.2013607 -8.842804 -0.5938037 6.0299907 -0.060545817 -9.859986 -0.56976587 -2.2039623 -0.56229043 4.69577 2.1582923 2.1505072 -5.597413 0.9509822 -0.27723378 -5.3344584 -2.588498 3.285977 -5.2146554 6.9895754 3.0818348 1.5656481 -1.3216059 -1.0655639 -3.4873405 6.2200575 -3.3690681 2.5294378 -1.2011921 1.0762774 -2.258923 3.0151403 0.7456319 0.72355956 -2.7558656 1.5069379 -3.9927847 6.311686 -1.5450141 -2.475873 0.9563606 0.94784 -2.405381 8.568619 -0.6788166 -1.7924775 -1.2110525 -2.59446 -0.6849826 -3.4167688 -4.1081986 0.7808078 -2.3646305 3.481024 -3.7284355 2.0351841 2.892141 0.455261 3.5462594 0.49960506 -2.8949122 8.008535 1.7074776 -0.68473214 7.0534115 4.3328953 7.343089 2.2891116 4.218223 3.044255 4.8517637 -2.1565797 -1.4470086 0.91508967 -12.699571 -4.403933 0.59790635 -5.22811 -1.235973 3.8205447 -7.0688353 1.8296864 -3.6331947 -2.763478 4.8185787 0.16955136 -3.0624037 0.0046447217 2.4920826 2.1723995 -1.5450844 4.274598 -0.06723869 1.3215383 -5.8502755 -2.238633 -0.22182104 0.601944 -0.17730437 1.550128 0.85718167 0.7869021 0.5807023 2.4155602 1.6432307 4.117017 1.3696394 -0.8775796 2.101108 1.8304952 -6.115655 0.9307101 -4.466179 -1.6775848 -2.5317562 -4.868455 4.064855 -3.0102034 0.98950124 -1.1560978 2.3156207 0.3157431 3.6334178 -0.30610472 2.7465558 2.2397351 2.0711067 7.077858 -4.1291084 5.5821233 -0.03087172 -0.8280695 -0.3050022 -1.2413148 -3.227842 0.5999633 3.1795368 1.5320715 -3.476565 1.640731 -0.915366 -0.46500006 -4.2592196 0.960508 -0.46495843 2.4166305 -2.127926 -0.91851276 -2.8499272 0.5464876 2.7384353 -3.3211014 -1.2209363	2,4-diaminopteridine-6-carbaldehyde is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst that at position 6 is replaced by a carbaldehyde group. It is a member of pteridines, a primary amino compound and a heteroarenecarbaldehyde.
90657305	-2.040721 8.969337 5.858561 -3.1903496 2.3062282 -24.14546 0.5015877 1.9966747 10.370362 7.3351398 3.2121098 -7.833109 -11.55296 5.638098 4.7172604 -3.1262372 3.0566068 -7.774165 -26.81066 13.156107 -12.681964 -18.113382 -15.515393 -7.839051 -10.395379 7.3827 4.3410525 7.4329824 1.3285875 -6.3370233 3.0589619 -5.5201287 1.9048681 12.19913 22.452982 -0.580434 -5.985192 13.151318 1.7833335 0.5278821 -14.199578 -2.8821945 -3.6076403 2.0498552 -5.768761 1.3846223 0.5610031 8.755546 -3.5317326 26.811485 12.777366 -4.9862485 14.513057 2.0605106 18.637506 -1.8144982 -3.8621645 10.7049465 -6.3887925 -1.6474689 5.494327 -9.174953 2.5638862 8.631464 -7.8003974 -0.039638996 4.1256514 4.2102194 -0.40470585 -8.991398 -0.31680462 7.146311 -12.27302 4.1373296 -1.1850206 -6.4545493 -21.166376 12.675292 0.021271955 6.3322945 -13.68653 -10.205801 -4.5048995 5.9070635 6.037801 -6.11756 13.749953 4.5159187 10.656479 -1.173773 1.1212847 1.3048077 -1.7850941 3.133136 -5.9775567 -4.887584 7.4025416 3.369624 -0.47141394 -6.4234548 11.735929 1.0318408 -17.041636 -2.8455887 13.815666 2.8725321 -1.286795 -0.0021077693 1.8698772 6.0881643 -11.126219 3.6021228 4.204873 1.7523286 20.54329 -12.132013 -3.1168962 5.1064124 15.135265 9.012181 14.947707 3.5637655 -17.312729 -4.9224052 8.007145 -24.949022 21.211483 10.9893 -14.57252 8.027413 3.9259567 6.0394206 -14.140861 18.085264 24.597115 4.458906 8.080884 -5.6721935 19.657705 14.011015 -9.020301 -1.208855 6.848152 8.173063 24.977589 -7.289503 -5.607361 20.109211 -16.16578 3.4343543 11.351089 8.122987 -13.53139 1.450367 0.870592 6.7137346 25.029333 11.705627 21.904171 -4.506978 -22.736986 1.7349206 -10.000119 -1.4067321 7.639905 -6.1526895 31.540487 8.548827 -16.25497 2.265891 8.1404085 14.9669075 8.073121 -4.636859 -2.210286 -0.46602675 15.723332 14.874408 -4.123541 -7.0191574 -9.847173 4.097482 -10.728491 0.43667287 2.4547834 -6.4070864 3.4454298 -10.522064 7.934183 2.4284108 8.52322 11.559739 0.043502614 7.149349 -3.9401112 9.729384 0.3495314 2.3232095 4.3113246 4.9454293 -1.3547997 -1.2262706 8.123991 15.024071 6.4232745 -1.6929201 -1.7246218 2.7002897 0.7273292 11.746254 2.8648205 -3.1877885 -8.501704 -5.557579 -7.645006 9.01938 -4.0110054 0.081334025 6.172556 -9.019456 -2.1334414 -0.30573535 0.9774369 11.661687 -6.5042925 -13.015741 -14.206708 2.3892024 1.0170116 8.756939 -1.1727567 2.9496298 1.8864917 3.9374373 0.4452024 0.1236726 14.612968 -0.8171995 -12.456963 -3.4090924 -1.923496 -1.6358731 -0.9219601 -3.5569324 10.172987 0.67704105 -3.444536 -6.6027555 -6.6529975 -0.89718044 5.98547 3.1574676 -6.4512353 10.551408 8.672399 9.675967 0.9870339 -23.487242 -3.456798 6.803591 -6.3766694 -5.674104 2.9284623 -3.863362 3.7116838 -3.6834183 9.043003 6.6338196 15.245512 -0.3032114 -0.4214725 1.2809052 0.21797696 -0.8481629 20.30646 12.421354 -0.28936848 -9.555202 5.7840586 5.731281 1.7971876 -5.53203 -0.7595985 0.81707007 14.762375 -12.00157 -8.915686 -4.2719164 14.938127 4.783159 6.094937 -8.399277 20.625628 -4.105326 2.9939027 -20.531103 -2.461708 -6.5249457 10.988555 4.0588613	Amikacin(4+) is an organic cation obtained by protonation of the four free amino groups of amikacin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an amikacin.
6437838	-0.002234891 4.6076026 -2.9356828 -4.9514866 -8.2694 -6.752837 -6.253196 -1.4561963 -3.4071987 4.027367 12.959597 -9.978071 6.658477 13.646212 5.376848 -3.8607104 5.0388265 -1.2938752 -16.140287 4.3148346 -1.6342578 -6.5388594 -2.1599548 -8.820543 -8.15003 -2.2490559 3.360342 17.183796 -3.4712925 -5.643018 0.7510102 -2.8253663 0.8541411 5.561538 11.908893 7.6244125 -0.20273873 2.654138 1.7192689 -0.46202883 5.4803925 0.086151406 -3.1345465 -8.918261 -1.3809799 -2.2698276 3.0062249 -3.5934699 1.7664965 4.559164 10.153504 -3.27661 3.7693937 8.211138 2.9725325 -0.8290153 -2.4912856 -2.6053035 -2.4405456 -5.2186103 -0.17839745 -4.843834 -1.3470602 12.436853 -3.5544827 1.9019796 4.4009213 3.2829175 4.3280215 -1.6922457 4.7629848 3.7772446 -9.453352 -1.8710113 -3.5286362 -1.6613888 -11.515539 10.158129 7.4991236 6.8550735 -5.6844783 -2.370824 -0.12129918 7.843782 2.7653565 -3.6515412 -1.9377937 -5.413881 12.501405 -4.1900735 -4.0555778 -1.1102977 7.099757 1.3158449 -0.6487494 4.343737 3.5713692 0.83881354 -1.1749578 -0.3432704 4.920533 -7.770601 -8.200875 -5.5220437 -0.021720886 3.1780186 -0.6130677 -3.6299887 2.3393543 3.164075 -2.723877 -2.0835953 -12.826677 -4.530322 1.6778578 -3.3269181 -2.7942715 4.9883056 5.012222 9.269335 6.887059 0.6242811 3.4171124 0.77788234 6.058808 -14.460255 11.791435 7.0968847 -4.684216 6.0118423 7.557707 -2.2872353 -12.62922 5.531439 10.2085495 -1.1037915 -0.4510327 1.1086947 13.841951 9.476359 -4.2258773 -1.4665153 -4.437354 7.239241 9.05917 -18.278618 -2.6762927 3.7820702 -6.1778545 -0.74433315 -3.3882477 -0.637584 -18.572397 6.8041544 3.2656221 -1.9222 3.8612475 7.3558793 9.4939 -9.408564 -10.803767 6.084696 -0.6150023 -7.3024554 7.1523848 -2.346731 6.7483287 12.06115 -5.675053 0.23455514 0.03285055 10.804642 1.4745752 2.7666197 -3.871245 -2.1398468 9.943785 8.67825 -3.5997126 -4.3093886 2.6017141 -0.3830613 -8.375155 -3.0843198 5.5082912 -3.199751 -9.92662 3.7111647 2.3831444 2.9047933 3.3877106 8.666295 4.0740547 -4.6327553 2.6822915 2.6850808 8.139215 -4.650366 2.8719723 2.6602058 2.7431943 0.26047745 4.115308 4.2976327 -0.24419418 -1.5451224 2.1325183 -5.2794104 5.999108 -0.40445587 -1.3827702 3.5473018 3.7378159 -3.6153848 5.5736246 0.79645264 1.869249 1.427985 3.4591482 -0.064532615 1.3312452 1.2664796 -5.75398 2.6947553 -12.0451975 3.0284052 1.7366288 -0.55749005 -1.0560704 1.6954453 3.911214 7.67421 -0.908898 -5.889833 4.398251 -2.397536 -1.1343055 -4.4329457 -4.47465 -6.3609715 -1.4937512 -0.4355806 0.08579306 -4.268852 0.2596789 2.546064 -0.27487764 -0.44669104 -4.882698 4.140244 2.3429089 2.618917 2.8006482 1.8670704 -0.26012367 -2.9599254 4.5911527 -4.7893043 -0.60288143 -2.8710694 -1.2451701 -7.9592724 -7.544908 0.42819446 -4.8866076 6.6343446 4.6266713 2.3819582 3.9414568 -0.9118974 -0.7895249 -5.4544272 1.7267987 6.1339364 2.295431 1.6276021 3.6411371 5.96187 4.1575623 -3.6968844 -13.741732 6.1543083 -8.857476 5.716653 6.881497 -1.0435354 -0.7345278 2.1361415 7.5916777 4.457312 5.743293 3.447244 6.980119 -4.559145 -0.78475344 -6.8026953 -1.0633423 2.6564302 2.133111 4.5295672	Piericidin A is a member of the class of monohydroxypyridines that acts as an irreversible mitochondrial Complex I inhibitor that strongly associates with ubiquinone binding sites in both mitochondrial and bacterial forms of NADH:ubiquinone oxidoreductase It has a role as a mitochondrial respiratory-chain inhibitor, an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor, an antimicrobial agent and a bacterial metabolite. It is a monohydroxypyridine, a member of methylpyridines, an aromatic ether and a secondary allylic alcohol.
11461162	-1.2772672 2.685967 -2.736322 -2.599894 -0.12678921 -8.301158 -5.005386 3.5107913 1.5445015 0.50181806 7.8116593 -8.846529 -0.2821433 12.982733 7.9231195 0.24042924 7.9983325 1.0209178 -12.746095 4.7836704 -3.6206012 -8.134895 -1.0226431 -5.2563686 2.2232628 -1.5689299 -1.2269386 9.431672 -2.1962674 -1.8945856 0.28840566 -1.4767299 5.1958714 3.6356883 2.3341212 3.6384487 0.7956871 2.4943304 1.2493322 -3.264819 -1.4191785 0.5331117 -0.5172685 -8.185617 3.7815914 -2.1239097 8.821217 -4.6507764 2.4996624 8.151315 6.2954383 -0.3561525 3.024785 5.478873 -2.4404497 3.5263877 -8.044692 -4.317869 -2.969339 -1.6084334 -2.4677503 -3.9967422 -2.2952516 1.9326701 -0.9069603 -1.352292 2.1962652 3.435107 -2.143954 5.9364214 3.9348187 -3.4742646 -0.04795716 0.37118253 -2.1331136 -5.9131713 -7.1882944 13.139754 10.018072 7.683121 0.6408017 -5.154503 0.16268092 0.85542023 0.9873537 -1.7843928 0.10275001 -3.8878393 11.505369 -4.7421637 -0.7904074 -7.129248 -1.8889788 -1.1431003 0.7449157 1.6905553 1.2426306 0.8218193 -5.325576 0.30347967 0.30636442 -9.631535 -9.570305 -2.7697031 7.257304 2.2969086 -0.54499716 -3.223549 2.8781295 -3.1817214 -5.4128184 -0.55150664 -1.3528445 0.47071454 8.981457 -5.245765 -0.43346435 -3.2199328 4.3840537 9.170379 4.852854 1.1750356 -6.055289 -3.1619675 8.890167 -6.863359 5.3782372 5.8697085 -5.8193336 3.187254 2.2595794 2.0754611 -8.838717 -0.020447746 12.556716 6.6868014 -1.5708607 -4.5552135 4.1138515 9.1833 -3.468125 -3.0200405 -1.838743 6.814204 9.22404 -6.1004357 -1.2884675 0.50696075 -7.4044228 -0.8560278 8.032023 -3.0708425 -15.611042 3.4357066 -4.1763372 2.6318069 7.2432756 1.3509996 -1.5269703 -7.81384 -2.6521282 0.98878336 -1.2392068 -4.575047 8.93402 -3.5888076 12.255569 4.439159 -1.6736249 -6.1373587 -0.71591127 3.229207 7.139161 -3.2129676 0.023798995 -0.010291785 3.799949 0.77149785 -3.7492695 5.2461495 3.6388485 -2.8898742 -10.632813 -4.146957 3.5968714 -2.5148585 -5.399345 3.870337 0.2127112 2.0441966 5.6947436 -0.45074368 0.81110203 1.5928694 -8.132873 -1.0957224 5.05472 -3.3471406 -2.484107 -2.1214297 2.0054104 -8.973345 2.8666022 4.0578237 -0.61896837 -0.7533529 -0.75277793 -2.9990795 4.809857 1.8537033 -1.8320435 6.3681607 -0.099943206 -1.2343917 3.9067094 1.3070767 -0.13365749 4.002645 -2.5095048 -3.6465273 1.9984615 -8.294609 -5.096247 -2.5109558 -4.718792 -2.77454 8.029228 -3.7752151 3.212368 -6.3233438 4.9565263 7.7499423 4.2781997 -1.2812479 -4.0200815 -0.22090761 -3.2766953 1.8573047 -0.1406503 -4.2140617 0.5618066 -8.235899 -7.2742624 0.5461595 3.028731 -2.418494 3.9294794 0.21135525 -3.0822895 1.3624843 2.0223677 6.763311 4.0829062 1.173386 -3.9298933 -1.3181661 3.1935534 -7.028877 1.7445009 -7.0834403 -0.29017538 -6.539916 -4.885097 4.9525113 -8.417388 -0.21141283 -0.174202 1.2773147 1.5180924 5.743468 5.210104 -2.9142005 -0.635357 12.561083 9.834351 -2.0334039 4.6288414 5.589086 1.1117598 -2.0280235 -11.343855 -6.5858946 -6.050385 6.866999 6.03123 -6.864295 2.0064955 -0.1816887 8.437406 2.4345157 0.7217861 1.0459234 7.6859455 -1.6000546 2.2397964 -5.855065 3.3982935 -3.5572238 3.1609902 3.9108446	Ophioglonin is a homoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by hydroxy groups at positions 3, 4, 8 and 10. Isolated from Ophioglossum petiolatum, it exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a polyphenol, a hydroxy homoflavonoid and an organic heterotetracyclic compound.
17060	-11.469048 6.689896 -14.283764 -1.7713847 4.0029783 -28.389446 -20.416935 2.8578577 -4.7785296 11.635243 22.93298 -30.29438 -2.8163772 25.868126 23.037956 -3.2269294 9.079227 -3.8350677 -40.381138 15.433699 -16.606287 -9.537885 6.541689 -13.023962 4.120708 -4.9302697 -5.095292 18.638659 -17.421646 -12.093043 -7.3583574 0.95126295 7.501955 18.53295 -3.974279 16.419407 -5.4532223 9.856035 4.517778 -3.8538413 -5.8188086 5.576335 -2.7969265 -5.4492316 -2.558299 -5.9579067 26.283085 -18.169594 -4.7596083 20.901781 12.35372 4.4724064 13.465021 11.765551 -1.492017 9.640137 -24.090601 -3.2241893 -14.126844 -9.466392 5.154341 -5.111047 -2.849101 -0.17247656 -11.662866 -0.009238601 5.118775 10.020311 -3.659282 13.064688 13.92153 -5.8258495 -4.357079 2.6073716 -9.352392 -10.78291 -20.70526 24.44674 31.32144 30.729923 8.490989 -16.955616 -5.479613 8.9429455 -2.4368272 -2.9491136 -9.373382 -0.19040813 24.37139 -6.2753057 -3.6485136 -16.56452 -11.150858 2.8107147 7.2931595 6.9169846 17.411413 -9.226839 -12.364489 7.529795 -13.889006 -9.838058 -23.153091 0.86129355 14.742617 -1.1496675 -1.5059084 -15.268547 9.017703 2.0891392 -30.284693 1.652733 -5.6882386 -9.030824 19.657858 -4.4817815 8.879397 2.7789474 -1.4956195 26.290314 14.211382 -6.3309965 -15.980283 -16.232296 23.908371 -8.50391 19.195444 11.592198 -6.851955 10.317588 10.20296 -0.95284927 -13.772881 8.110632 15.295492 2.624932 0.92657274 -19.308498 6.7942114 18.04621 -16.273796 -8.373314 -2.736922 2.925491 33.22224 -8.51066 -14.138637 7.619501 -16.621792 -0.2526735 28.85494 -18.212189 -20.90826 -2.7521381 -8.29215 7.422757 14.913746 0.06296863 2.1573312 -11.994275 -3.1915455 -2.1318116 -15.788812 2.7290072 23.773624 -11.25786 25.75985 8.386428 -9.336142 -15.413309 7.8715534 2.7107854 20.02981 -5.001495 7.080352 3.010538 21.104763 9.517069 -12.058034 0.08113612 11.281558 7.193571 -14.419269 -10.436064 12.894468 3.9145236 -15.094223 9.994857 3.039315 2.5522618 22.26419 2.027955 8.851759 4.0965357 -17.702745 -7.1824484 10.699348 -3.3356833 -4.5687723 -11.934847 0.18660429 -34.460777 13.030525 9.934884 4.969927 9.386131 -2.016272 -4.210982 20.539515 14.887138 -14.950127 24.647089 1.063684 9.263127 13.522926 6.70644 0.30037796 11.676092 -8.727947 -12.076188 -2.3464465 -27.355137 -17.083462 -2.7771475 -13.607981 -7.360713 21.505547 -6.631519 11.493577 -10.416351 8.641364 33.395596 1.8880231 -2.678472 -8.783837 5.577122 -2.2967556 1.3453416 -1.4886634 -5.5895133 3.0516653 -19.307934 -8.2983465 4.8113136 -5.628576 -3.8317206 21.637482 -8.349889 -5.3746343 6.9412994 -1.6554085 18.329828 16.17272 1.3311725 -17.966661 0.4506294 5.887895 -13.880417 5.4929147 -15.044082 4.21838 -15.947071 -6.7509737 13.8770275 -18.034369 -4.7829494 -3.844039 10.402334 -1.7961497 19.335615 6.158617 -8.79267 0.21582964 33.794643 30.462471 -11.922893 12.450517 10.980601 13.492667 -5.433868 -25.099483 -22.636322 -12.461521 21.76302 28.289549 -21.102907 21.773647 -2.4176803 19.353106 0.1824038 10.2586 -7.5003133 22.518837 -8.910218 3.6095214 -9.92494 1.4529026 4.835456 12.102794 10.477979	Pontamine sky blue 5B (acid form) is a ring assembly consisting of two 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid units joined by a 4,4'-linkage. The tetrasodium salt is the histological dye 'Pontamine sky blue 5B'. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is a member of azobenzenes, a bis(azo) compound, a member of naphthols, an aminonaphthalenesulfonic acid, an aromatic ether and a ring assembly. It is a conjugate acid of a Pontamine sky blue 5B(4-).
46906096	-3.0576267 20.600002 2.6810112 -41.56381 -5.535007 -40.72652 -5.835187 16.786835 -20.768444 5.635099 23.299809 -32.667946 6.383066 -12.343588 -3.2270393 -23.801533 0.2082549 -5.3259315 -32.25577 19.722738 -33.903973 -25.039242 -9.910864 -35.372307 -15.398195 8.657536 26.583426 22.92658 -19.420704 -33.664814 -0.55958235 -19.440107 1.3241572 32.550133 12.852868 26.54006 0.05504723 22.260954 1.6210659 41.81174 -12.436401 0.87117106 -6.4870257 -9.1415615 -41.870426 -4.71418 6.3685966 9.204271 -12.678548 30.3408 30.594894 13.555895 4.244078 24.35954 22.095736 -4.5512547 18.680305 6.462594 -2.7951665 -9.619479 0.37616265 -17.54084 27.643759 18.480013 -23.781675 19.286295 22.8071 11.138404 3.9371672 2.2689235 4.427156 26.590322 -34.818523 1.449407 -18.32876 -3.748633 -26.23428 -0.26154676 9.763867 31.896885 -32.591164 -23.197573 -13.742922 26.251251 21.76881 -18.051552 -2.2256734 17.714706 29.629623 -1.1549903 -5.3661737 -0.8908072 -2.9520915 23.56357 -1.6036091 7.3529797 6.130721 -3.1640544 -23.797304 9.551101 9.327423 4.2983694 -21.752317 -20.350405 -0.17613192 -12.097191 -17.980806 -5.25896 -2.2073796 29.605993 -28.100807 -21.926321 -32.00665 3.9160254 9.258827 -11.582616 10.269998 27.898312 6.9611683 29.673874 15.957022 -4.263175 -17.937399 -5.990222 25.188055 -36.43738 44.53424 45.708908 -5.4330688 13.47731 45.256813 3.4299412 -33.716026 28.780928 27.774137 -8.91346 -14.038449 -9.067189 55.485546 2.911469 -7.767002 -14.3960905 5.8674536 28.948877 41.186615 -53.069874 -8.022819 19.108128 -29.034908 -1.3038304 12.675058 -9.041444 -29.615185 15.862657 -2.8692224 -5.2989216 28.566212 16.387548 35.164574 -22.163664 -44.52078 1.461263 -15.815153 -29.238602 15.78293 -27.555601 49.270893 20.464886 -26.179611 1.7437403 -10.461904 25.680393 12.67615 9.2418 -3.0075998 -18.12792 51.961823 43.227932 -47.865314 -51.953598 31.747799 -8.933258 -24.79514 21.415695 26.035467 14.65336 -19.67133 10.531336 13.073188 26.907127 35.450428 27.700935 9.402513 -21.463991 -10.715455 0.7908407 23.003595 15.171624 8.913411 -6.9752436 -20.402517 -19.088842 9.966209 26.887918 -8.954991 -12.406287 24.665958 14.174153 24.718496 20.219854 7.276363 7.3624167 8.174138 -8.703428 17.5262 15.032777 -35.116615 -2.5357332 17.890566 1.5775 4.2525563 13.456003 -28.64262 12.986522 -41.850697 8.333571 -3.3101408 15.87034 -28.174538 19.083628 3.1745634 14.914433 -33.510803 -19.06335 12.24196 10.78619 18.056644 -1.8612052 -8.67951 4.0153584 15.032036 5.0307245 -3.852466 -6.9247646 10.971249 -18.207077 -1.3806117 -5.0646796 -25.456762 12.263685 34.89718 16.95336 -1.7431437 14.814361 -17.64376 -1.0544304 37.05058 -9.152503 8.724424 -11.327892 8.538048 -30.00296 -13.190977 3.037766 -0.7017206 7.9210863 12.247405 16.575224 28.055035 -17.085785 -7.1322517 -2.354436 15.083209 24.937067 32.714638 -9.851243 -5.1571035 9.531255 -9.645839 -4.539881 -30.325647 5.896412 -0.9283583 18.187103 30.370167 1.0634077 5.610326 5.735437 19.831623 -8.315704 45.441227 -6.3335805 26.086267 -18.405148 -8.836688 -34.04964 5.333299 0.86544 22.286736 16.839073	Ac-Asp-N(6)-[(2E)-3-(m-tolyl)prop-2-enoyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(m-tolyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.
115355	1.4185095 8.481285 -3.136897 -0.647522 -0.12678993 -5.3336477 -8.705157 1.4725235 -2.3544858 4.7155576 8.518584 -5.3703847 -0.7922949 8.925444 -2.3411129 0.8988355 7.1420035 -0.6019646 -9.220783 6.640907 -10.215251 -3.7872286 0.626881 -5.7287874 -4.4376373 -1.4292225 0.515868 7.881719 0.87500334 -2.073917 -3.79519 -0.54218084 4.04508 6.778516 1.4126688 4.4797583 6.2822375 3.3330894 -2.214824 2.1451676 -5.710871 -1.304086 3.1703875 -2.2785969 -4.611741 -1.7497702 7.4962597 -5.2593613 -2.6536806 0.05273655 7.991418 2.6922488 4.2514706 1.6320739 -1.4235648 3.0124452 0.6472762 -5.1578865 -5.3409176 -0.7436744 3.0610392 0.40525126 -1.3365989 0.22673556 0.3277559 2.4997041 4.486277 5.2143917 2.7621791 0.5591928 -0.9926386 2.3789005 1.8457286 0.37657118 -0.7322231 -5.6251616 -1.1544565 6.138455 11.340052 1.7438436 2.3204281 -7.1514244 -1.029834 1.3752824 3.977462 -5.9984756 -0.45697936 -0.017775677 10.456582 -2.1762135 -3.557811 -6.1859865 -0.45031607 2.3500676 -3.354307 3.4788918 4.0307307 -3.234596 -5.3719287 1.2776424 0.20605412 -3.5502117 -2.7643642 -2.4945316 -0.13921025 2.4162462 -2.064283 -2.0153015 1.1574582 4.6484966 -8.511042 -2.6067767 0.42065847 -0.9384133 1.8457271 -3.6240456 -4.9478235 -0.19345471 2.3219995 4.27009 5.221322 -3.7177927 -7.50563 -7.5052032 5.103988 -6.4504347 9.413353 7.120442 -0.23111078 5.52412 4.197898 -3.4608312 -11.167519 5.2717943 6.7338223 6.137309 3.123501 -4.31687 3.1834877 5.3853393 1.4299864 0.08323522 0.99484146 8.829598 8.165909 -6.413689 -3.9714792 8.229914 -3.6210876 1.1094611 2.721594 -5.674811 -6.041156 0.8274456 -1.6259637 -2.2810113 6.194468 2.0806584 0.10223632 -3.6207643 -2.2169886 0.47098213 -6.6086016 -1.1831499 -1.8826914 -5.93117 9.916859 1.8290877 -6.1427155 -5.8464265 -2.163241 0.85661954 8.563433 -2.6673515 6.706141 -5.2561197 7.0918674 2.7100239 -3.0105972 4.4118233 7.848537 1.3481072 -5.717373 -1.7682241 5.773139 0.28904414 -7.3506613 3.5265956 2.0645645 2.3364792 10.321637 4.375629 2.521146 -6.0563073 -6.7179484 -0.64344716 4.632252 -1.3404813 -3.8669672 2.753449 -0.41364336 -4.674306 3.2002413 4.2341805 0.93356293 3.7367828 -0.23938133 -3.0393186 4.886417 6.044722 -2.5578413 4.801029 0.8853446 3.9604478 6.918475 0.76996064 -3.1141894 -0.36170208 -6.5305414 -1.4975882 4.852817 -5.1725125 -7.1693277 -4.6979995 -4.4873867 -3.257163 5.8950896 -3.3572016 1.0027297 -5.1533394 2.8403902 10.025081 3.3488998 -1.4625347 -0.20062928 4.1976495 -2.1143808 2.7235403 2.7726815 -1.8423712 -0.021464929 -5.1499066 -5.4322805 5.7180877 -0.97086847 -2.6640933 8.334111 4.9014506 -7.1302614 0.7940888 3.6701481 8.80331 7.5433884 -2.0244997 -9.338816 0.18855199 6.6280613 -7.451315 2.5983274 -6.25239 -2.0447676 -0.91573906 -3.4056756 2.0950806 -7.9899936 -5.0550528 0.6012162 -0.025875986 3.7100024 3.5754144 4.280113 0.13572606 4.7373314 8.765762 13.348456 -5.1821055 3.6689286 0.24764602 -1.5192096 -4.483742 -12.265247 -4.281165 -8.052756 4.784011 4.126208 -3.9012406 -1.7369972 -5.1578083 2.1891372 2.3027143 5.022783 2.5285733 7.6146803 -2.8495436 4.8472424 -6.8295145 2.0360463 2.615123 1.2349694 5.476487	Nitisinone is a cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-nitro-4-(trifluoromethyl)benzoyl group. It is used in the treatment of hereditary tyrosinemia type 1. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a member of cyclohexanones, a C-nitro compound, a member of (trifluoromethyl)benzenes and a mesotrione.
62258	-0.61873555 3.155336 -1.2211461 -2.6091788 -0.6865978 -4.781939 -3.462599 1.8088868 -3.463341 1.4941747 2.5569987 -3.276967 0.45295578 0.8345958 0.70437884 -1.988764 0.14741297 -0.4119777 -4.4233775 2.2241192 -2.9882216 -0.7800841 -0.357048 -2.8000176 -0.044952027 -0.866833 -0.5199833 3.124194 -0.9124571 -3.5092406 -0.7431578 -1.6572666 0.3914814 1.4720805 0.5447485 2.117259 1.5318536 0.9210424 -0.40034837 1.878081 -1.7795156 1.4572287 0.5574312 -2.156051 -2.8569202 -1.5159974 2.649625 -1.2067193 -1.4739447 1.4471803 4.313717 0.6208363 0.7741535 0.9488109 -0.9208647 -0.79197663 -0.37235296 -3.1291666 -2.4487247 -0.57603776 -0.16868743 -1.3253313 1.4702109 2.2245088 -1.8868512 2.6186779 0.5021695 0.88188684 -1.2458062 1.9141426 -0.46183756 3.0545402 -3.080651 0.21726343 -1.7844824 -0.7126181 -1.9536241 1.6567036 1.454714 4.7581725 0.14156562 -0.8689781 0.22634932 1.239203 -0.7106267 -2.2384744 1.3792398 -1.2897422 3.5069923 0.4409868 -1.3279955 -3.1446118 -0.9003478 1.9050491 0.016772587 1.4863101 -0.3070043 0.18316361 -4.1513257 -0.34744868 -0.8089427 -0.8323761 -1.3163221 -1.4425673 0.9214544 -0.5628496 -0.12415376 -1.8735137 -0.26338986 -0.03421232 -0.18661322 -3.5369189 -3.5334418 -0.49327353 2.3794723 -1.5402865 3.0325928 1.7898436 0.12567681 2.7220006 -0.111904204 -0.92965394 -2.139804 0.23599719 2.8207066 -2.7315128 2.6314614 3.2508595 0.9534971 -0.6116858 4.8549867 0.3452386 -3.7943044 1.654237 1.7799709 0.72666484 -2.7867422 -2.1746883 1.0446203 1.1899415 -1.1225942 -0.33725333 -0.47576478 1.8425839 5.266149 -4.3206677 -0.52659774 0.7845795 -2.9298453 0.7983566 4.1177306 -3.358245 -5.85676 1.8806952 0.060890302 -0.37915182 1.2263072 -0.021425307 0.60103846 -3.8994284 -0.7014431 -0.61000264 -1.009381 -2.367567 1.4800005 -1.786768 5.5283446 2.1373427 -1.9770596 -2.232576 -1.5308083 -0.12196937 2.4946516 0.9068496 1.219279 -2.8825877 3.3187943 1.064666 -4.4284925 -3.37759 4.73433 -0.14686768 -2.8888671 -0.36478543 2.4597957 1.4227684 -4.3282027 1.9715903 -0.39861435 1.3422749 4.013333 -0.22506064 -0.18267505 -2.598044 -2.67507 -1.5279131 3.0276642 1.015716 -0.14155518 -0.30156165 -0.8640298 -4.610403 0.97844505 2.1839519 0.40228674 0.18136235 1.9350774 -0.50476706 3.632046 1.7472515 0.23870581 2.5785313 0.19824164 0.8144138 1.9091656 1.2129662 -2.118289 1.7292286 0.6637368 -1.0458722 0.9873706 -2.8441136 -3.211618 -1.3464601 -5.1574745 1.3532411 1.6072652 -0.33610597 -0.8565009 0.5408263 1.5090256 5.0830526 -0.5260017 -1.422745 0.27106816 0.45419788 -0.91024363 -0.4522899 0.7053002 -1.0557283 -0.37565082 -0.6050216 -0.7809302 0.28478757 -0.90388423 -1.9661899 0.67915183 -0.023071242 -3.232417 0.9976865 1.7082593 3.236546 1.5530916 -0.54883885 -2.170406 0.84209424 1.8005016 -1.2918006 1.1289103 -1.578842 -0.9552551 -1.1984243 -2.4065876 0.9348372 -1.2757492 -0.33167773 -0.5287922 1.3652045 0.9556812 1.3068666 0.452985 -1.7730455 1.0284078 3.5403385 4.6589727 -2.6802938 1.6305752 2.8139215 -0.67462933 -0.66736186 -3.9515452 -2.8777313 -2.2233286 3.2639067 2.0734282 -1.1653223 2.0338967 0.28666073 1.7456336 -0.94498205 2.8249316 1.1568601 2.5111268 -2.4925556 -0.21293667 -3.3028748 0.38036853 0.7909063 0.40378928 2.6827803	Cathinone is the S stereoisomer of 2-aminopropiophenone. It has a role as a central nervous system stimulant and a psychotropic drug. It is a 2-aminopropiophenone and a monoamine alkaloid.
10349	-0.6780544 1.5088755 -1.0745504 -1.9038322 -1.5726389 -3.8821063 0.7244451 1.330326 -0.8770123 0.6140266 0.31959832 -3.5257268 -0.12347852 -0.5189543 -0.39125928 -0.804848 0.40596107 -0.6753454 -3.5792172 2.230437 -2.4198623 -2.9675908 -0.52779067 -3.0340285 -1.1548334 -0.23682812 0.86875385 2.3348079 -1.4387231 -2.5445304 -0.33608025 -1.5742718 0.1461477 3.2396998 1.6326623 2.5026183 -0.92028517 2.4694982 0.013787143 3.131764 -1.7761878 1.2848699 -0.14883158 -0.5656936 -3.3117194 -0.062324546 0.37675917 0.9654063 -0.5572856 2.8644881 2.118808 0.987777 0.45799446 1.9682946 1.2677612 0.21034452 0.21261272 0.61582893 0.40550685 -1.3752964 0.12690294 -2.9644942 1.7229782 3.1421807 -2.4131877 1.5033624 2.298406 1.2025008 0.75799036 0.6084198 1.1239119 2.3469946 -2.5096564 -0.28347167 -1.209115 -1.6033045 -2.1332097 1.0519058 0.12274001 2.0185695 -1.9769282 -1.3342175 -1.0510507 2.4590604 1.5258882 -2.839909 -1.4653709 1.2737952 2.4184022 -0.11122449 -0.59952664 0.23617437 -0.22850342 1.9807404 -0.41063002 1.3825362 0.046236813 -0.44311857 -1.6303165 -0.65862125 0.8277214 -0.7157788 -1.903989 -1.7014896 -1.0252404 -0.42556763 -2.4969206 0.24446782 -1.2013172 1.2986852 -0.8963078 -1.2815672 -2.1732085 -0.3251678 -0.28423327 -0.9678323 1.185001 2.4953444 0.5481571 2.3304124 0.37204716 0.58821505 -1.5876358 -0.9795767 -0.037429534 -1.2900379 3.6372356 3.0908456 -1.4427953 -0.37248486 2.7976017 0.49139562 -2.7736719 1.4372153 2.3214724 -0.043034546 -0.4933114 0.87376595 5.8395505 0.19223139 -1.4348904 0.042063117 -0.9298307 1.7548678 3.4698102 -4.3697987 -1.7354053 1.5314345 -0.96686536 0.743795 -0.08220035 -1.3181069 -3.4728174 1.0247064 0.6994222 0.16803852 3.2546353 1.9051526 2.7299304 -0.5821982 -3.4697108 0.47922832 -0.15500708 -2.1051884 -0.74338996 -2.5282235 4.574509 1.902064 -2.0408874 0.19218244 -0.12248274 2.2205262 1.712763 1.3085599 -0.99293023 -0.5048329 4.1745496 3.2391887 -2.6195772 -3.129475 1.7776124 -1.5799093 -3.027665 1.1556199 2.2148726 1.3696283 -2.3256736 0.44484895 1.3258045 2.1757805 3.364121 3.0214186 1.2551982 -1.3529241 -0.6519484 -0.022285685 2.5155914 1.2873312 0.9554955 -0.76233315 -2.8946793 0.2507129 0.6437143 2.6807003 -1.3160603 -0.7433587 2.127599 0.23537979 1.9703561 1.9501884 0.79051954 0.023452997 -0.14024472 -0.76202506 2.1621456 -0.19790319 -2.3977804 -1.2265121 2.613274 -0.14925934 -1.1349422 2.0784256 -2.3761952 2.4007518 -3.7171488 0.43081743 -1.7657751 2.7995684 -2.1969194 1.5740131 1.1818398 1.6563977 -2.1181588 -1.0386451 0.95640635 0.4335757 1.5359411 -0.0845373 -1.7805947 -0.9051772 -0.58695126 0.9173427 -0.15479109 0.4396908 0.7323711 -2.0518978 -0.6002189 -0.5056163 -2.4244018 -1.1511064 3.0972035 0.88115877 -1.5854154 0.80505085 -0.87533253 -0.29318097 2.1473217 -1.075395 0.048955977 0.40342942 0.38948327 -2.4677222 -0.2090641 -0.44476378 -0.35646003 1.1947441 1.7318672 -0.5124372 1.113774 -1.6701751 -0.4416793 -0.4264563 1.554476 2.3662312 1.9725275 0.34583506 -0.9233784 -0.92710114 -1.2127533 -1.4309151 -2.9388309 0.88734794 1.4124372 0.37036294 1.8753023 -0.62449634 0.40442148 -0.2087685 1.6098984 -0.23840584 3.9187434 -1.3162761 1.9980505 -2.5371163 -1.5361949 -3.62104 -0.4310926 -0.89794713 2.3783185 1.85214	2-methylbutanedioic acid is a dicarboxylic acid that is butanedioic acid substituted at position 2 by a methyl group. It is a conjugate acid of a methylsuccinate.
7251182	2.2552152 3.9815257 -0.59088874 -1.8511034 -1.9275312 -2.5689268 -3.878747 -0.37886405 -4.2474775 4.1373606 5.3554883 -4.023623 0.28214228 3.3439808 -0.71251863 -1.4097035 3.58514 1.2738917 -5.156325 2.6547844 -3.3392231 -3.3903258 -2.4370234 -3.4513826 -2.7687953 3.6582897 0.852444 7.639526 0.15725717 -3.6613834 -0.50126934 -3.961699 -1.1914122 3.4552333 6.5598288 1.8034446 -0.89634514 4.0828667 -1.195606 3.413989 -2.594507 -3.0617156 1.8219589 -0.6183121 -3.031868 -0.2623718 1.0227513 -0.9613102 -1.2594979 2.8393266 4.466962 0.45512202 3.494115 2.4641848 1.8666059 0.69403815 0.3653668 -0.33878806 -1.9031553 -1.0120987 0.259718 -3.4804041 -1.6907669 5.003822 0.95207036 -1.0167724 2.589295 2.0613694 2.754443 -4.7311077 0.42901778 0.5347638 -1.8372936 -1.8918008 1.4164221 -1.4439709 -2.2843614 5.0490165 1.7242371 1.4664401 -1.3574126 -2.685241 0.4260915 3.964186 1.8649001 -1.007273 -0.44247103 -0.6607717 4.9652343 -5.443596 1.3511665 2.0809374 1.733623 -0.9467654 -3.437684 1.9993926 -1.4605637 0.9559892 -0.078163505 -1.4062331 1.3167052 -2.8648138 -4.4912915 -0.8336482 0.27840406 1.7942538 -1.4779222 -2.544011 -0.58707 5.081578 -3.2820508 -1.5958569 -4.0665517 -1.5262939 2.2729955 -0.06256324 -0.7672482 1.3064334 3.5643666 3.3299794 5.259502 -0.153997 -1.5233936 -1.5520233 4.3235626 -8.465276 6.23149 5.3014097 -2.056289 5.010011 4.87813 -2.2653844 -4.178359 1.91093 5.079043 1.2299029 4.9786386 1.510048 6.435267 4.0458484 -0.83286005 -1.2899052 0.13553017 4.242731 3.4153934 -3.5473902 -0.98744124 4.84739 -2.4839742 -0.4724271 -0.42273158 -0.08357422 -6.783357 -1.1553719 -0.94176453 -0.8533501 3.5952625 2.1268764 5.8937078 -3.2879379 -6.9883146 3.105952 -2.922307 -3.7967129 1.4220595 -3.0666263 3.301057 3.8886487 -3.508407 1.1755424 -0.97057575 3.1715326 1.0922518 1.5022168 -0.29900074 -0.65279543 2.3047256 3.5054889 -0.9502345 -0.020106316 1.3065798 2.2463942 -3.7055948 0.35760972 3.821284 -1.6622622 -1.605885 0.8512318 1.822005 3.0548568 2.2692604 4.5253463 2.1627429 -0.3979178 -1.3318304 2.948093 3.800627 1.839973 1.354797 0.76948583 -0.45625016 -0.88026637 2.2868602 3.469192 1.9693176 -0.10457389 1.4898851 -1.3454578 -0.018798433 0.93823034 0.023505569 0.037932955 2.7381268 -3.9324927 2.9939895 -0.756723 -0.6153599 -4.9885206 -0.7088098 -0.8537855 0.98612565 0.76544076 -3.5419385 2.8534472 -5.185126 -0.8428125 -2.028393 -1.1716331 -4.1778016 -0.89706224 2.0290613 -1.1276202 -0.21321067 -1.969529 1.3313918 0.88901955 5.079011 -1.6964836 -2.3597257 -2.4531264 -1.4154288 -1.9732525 -2.1561112 -0.098466545 0.1264569 -0.76491624 0.042258054 2.1178992 -1.7311026 1.2883042 6.165144 1.8116149 -2.4737928 1.6851844 1.2769217 -0.14724638 5.856702 -1.8763722 -3.0786664 -2.704805 0.65052694 -2.9532323 -2.5652695 -0.7854588 -1.8671689 0.24857734 1.6157969 -2.03722 4.6612906 -0.8924289 -2.7205644 -0.77052736 1.0866319 2.2329674 1.8319507 2.4223828 0.53323406 -0.8631357 0.12593123 -3.7262084 -5.213617 0.5359562 -0.978152 0.753791 3.2149675 -0.50660765 -1.2261289 -2.1845355 4.4271154 1.8864075 2.065178 -0.89871234 5.424452 -1.1506994 0.62675536 -3.9523973 1.7790316 -0.97551084 1.020159 3.177071	(+)-7-isojasmonate is a jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-7-isojasmonic acid. The major species at pH 7.3. It is a conjugate base of a (+)-7-isojasmonic acid.
6082	-3.1054702 3.0656896 -0.54836 -1.8513981 -1.2824941 -5.198227 -5.0359893 -1.3668938 -2.3937106 -0.107016996 5.7551174 -6.7492695 0.69794893 7.57306 2.500537 0.056009218 -0.49006426 -0.28923768 -9.289448 4.867635 -2.9377732 -2.2663362 0.6725734 -4.075964 -2.2845514 0.12212384 -1.7688253 6.0771437 -1.3843439 -2.1771467 2.6869714 -1.667124 1.5524659 3.536681 1.5753622 3.239664 -1.0473362 1.3405381 -0.5519741 -0.266612 -1.1179996 2.0728738 -1.9489872 -4.2435985 0.35487372 -4.159359 3.5631096 -2.805892 1.0739685 3.1579478 4.5809107 -1.0732015 1.3841376 1.4479418 -0.041202493 0.5542876 -0.009117442 -1.4093438 -2.7221332 -2.5513084 -2.9421098 -2.2134337 -0.1744719 5.060041 -0.2896035 -1.7610279 1.985634 0.6825084 -0.78247505 1.7630893 0.57581556 2.7768035 -1.730465 0.9598262 -1.7181102 -0.38930532 -4.413177 5.6653967 3.5740144 6.3361826 -1.1786278 -2.224124 -0.19668727 0.6895791 1.2339363 -2.8290055 -0.51449215 -2.1347394 7.79799 -1.2225238 -2.8481886 -3.9943485 0.3308102 0.5485723 2.1651356 3.420018 0.78802174 1.3515323 -1.768103 0.08524908 0.58532375 -3.210934 -3.0973556 -2.7192736 1.4331532 0.84934664 -0.36384904 -3.746829 0.44683522 1.4473093 -2.04091 -4.6068254 -4.5488153 -0.7429985 4.50301 -1.376965 1.2945873 1.6348548 1.1154826 1.6940217 1.7810067 -0.12600665 -3.0060017 0.9376281 3.8287067 -5.619245 4.824305 4.67059 -2.6099274 0.28607163 3.6633868 0.59148693 -5.080317 0.8097913 4.6768284 1.3164966 -2.15555 -0.32876432 3.1529891 2.0721326 -2.8967154 -0.61550045 -1.9537828 1.1226482 6.3034906 -6.415684 -1.240199 0.71409464 -2.862558 2.008992 3.9970567 -1.6018933 -8.570436 2.6825478 -0.33558646 2.650771 3.4060686 0.8583423 1.9888912 -4.740044 -2.472311 -0.16686523 -1.5054879 -2.5407333 4.8114815 -2.2722 6.1304493 3.8078766 -1.1495101 -1.2927973 0.28361097 2.239898 2.2705312 -1.1008438 1.107513 -1.969039 4.3471904 2.7433212 -4.6390967 -3.018275 2.685572 -0.1540981 -4.0655107 -1.5722661 4.064778 -0.52318156 -3.4365175 1.7438992 1.3573663 2.1134076 2.0208697 0.0455989 1.2152143 -2.4706454 -1.498119 -0.25887263 1.4959505 -1.3971752 0.6438416 -0.95695704 2.058872 -1.7580281 2.5286326 0.95006377 1.9641935 0.5727056 -1.3586333 -0.25728333 3.3978915 1.3981246 -0.099455684 1.9200995 -0.21148118 0.897946 1.3261608 1.9707237 -1.0134926 3.9868681 1.0781672 -1.0886865 2.7113762 -5.0552397 -2.7728784 0.10502797 -5.8887324 -0.5265938 2.4846084 -0.8732763 -0.9892349 -0.4014837 1.9493358 7.015885 -0.78393805 -2.8484197 1.0203865 -0.12870097 -0.62207496 0.27085567 -0.22333486 -1.0285275 -0.34717283 -1.2109247 0.51908076 -0.5388403 1.2905574 -0.57841706 0.32682705 -0.8482657 -2.0770364 1.2915891 0.36483678 2.7725124 3.4377122 0.7172915 -2.3105733 -0.35831597 0.88915026 -2.8135962 0.87164915 -0.6920729 -1.4047252 -2.4754045 -2.6249766 2.738243 -1.8117547 0.76357794 -0.27688122 0.8563502 1.0981851 1.459608 1.0518547 -3.2957125 -0.7259102 3.0455413 7.3418818 -1.7658548 3.2013834 2.2584054 1.5968661 -0.9847325 -5.3982253 -4.1546555 -5.0160303 5.044084 5.314324 -1.8705766 2.2497463 0.8068164 3.2595332 -1.123857 1.9627135 0.8229119 6.028668 -4.8368454 0.45681256 -3.925689 -1.9140773 -0.035961002 0.96970737 3.6962008	Methoxamine is an amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group and the phenyl ring is 2- and 5-substituted with methoxy groups. It is an antihypotensive agent (pressor), an agonist acting directly at alpha-adrenoceptors with selectivity for the alpha-1 adrenoceptor subtype similar to phenylephrine. It has a role as an antihypotensive agent and an alpha-adrenergic agonist.
7000	-1.5839754 2.4734173 -1.0244403 -0.5178005 1.0721637 -3.6430764 -4.244687 -0.053051293 -1.9077786 1.3079559 2.830891 -3.1311853 0.47268116 3.88512 2.392343 -0.82308835 1.1248738 0.061986968 -5.3973827 2.5730407 -0.9774401 -0.46069562 0.62113255 -2.2786772 -0.122878924 -0.45325708 -1.6547315 3.1999168 -0.2910501 -2.0626054 0.38967317 -0.5377707 1.6002644 1.7739083 0.16674069 2.2111735 0.3216885 1.0220604 0.6444736 -0.604495 -1.298068 2.005944 0.40339714 -1.9085927 -0.68921816 -2.3577907 3.0555522 -2.4619286 0.27752852 1.0445106 2.8544397 -0.6591563 1.4080145 0.8201964 -1.535158 -0.16784415 -1.0486174 -2.6160693 -2.8725572 -1.1764761 -0.6235193 -0.25535434 -0.5937374 1.3536828 -0.53245586 -0.24468568 -0.3828474 0.5207883 -1.2111619 2.020186 0.29843274 0.8785963 -1.161309 0.67989975 -0.6353142 -0.40853176 -2.2781572 3.4649372 2.6516032 3.7831695 0.71513134 -2.0061152 0.017537355 0.4010644 -0.73730445 -1.0105939 -0.109479934 -1.9611022 3.762934 -0.6743633 -1.2564832 -2.9568975 0.55686057 0.4543866 1.0996312 0.97653306 0.10394474 -0.2687546 -2.0698023 -0.65797126 -1.0372196 -2.107539 -2.009706 -1.0263549 1.1504478 1.1736903 1.1662589 -3.3446357 1.5417461 0.104919516 -1.4807035 -1.9742259 -2.67594 -1.1390569 3.9596844 -1.0998881 2.1958928 0.6993906 0.24824123 1.5455039 1.0676638 -0.7074271 -2.2408395 0.07122089 3.3724103 -3.278601 2.3531888 1.9408709 -0.82212317 0.6360762 2.3010654 0.6103254 -3.1321976 1.3131984 2.7362053 1.618359 -1.2163346 -1.4996347 0.20099275 2.1964898 -0.755023 -0.46372905 -0.60894156 1.0081549 4.8059874 -2.5643694 -0.6162277 0.84659636 -2.5858548 1.1156014 4.6113834 -2.30494 -5.4820232 1.0951304 -1.3114849 1.5196325 1.937727 -0.45007163 0.9600728 -3.72269 -1.1474648 -0.9343493 -1.7228278 -0.9267288 3.5374115 -1.4372886 4.9589295 2.799749 -1.1329263 -1.7468495 0.40188617 -0.65598166 2.9898052 -0.26816168 2.6447997 -1.4253088 2.0562782 0.38628477 -2.559884 -0.6591468 3.2066653 -0.38942057 -1.9012668 -1.9582269 2.5732882 0.06681946 -3.22 0.87986743 0.094982326 0.54460365 2.4778273 -1.6414464 0.13862202 -1.1831939 -2.6675184 -0.31287718 0.962501 -1.2000892 0.10683289 -0.710793 0.743124 -3.7124233 1.1446674 1.2066581 1.0088537 0.31599614 0.27470383 -1.01014 3.1748452 1.6237855 -1.1445589 3.539803 0.37810743 1.0332506 1.8631616 0.7742429 -0.7917221 2.693 -0.16108426 -1.8084033 1.8603041 -4.9079247 -2.5639024 -0.44356143 -3.468943 -0.52451605 2.942422 -1.4497766 0.34117284 -1.6213541 1.3361247 5.0843587 0.09544405 -0.8466087 -0.8353969 0.6849445 -0.91811174 -0.2326177 0.78486806 -0.75645345 -0.098676845 -1.7296695 -0.935042 0.48832917 -0.6216236 -1.4367539 1.5574033 -0.8134965 -1.1547321 1.3606212 -0.14461118 2.3091767 2.3163097 -0.38226432 -1.3105719 0.6429708 0.67707205 -2.6587822 0.21885231 -2.6283932 -1.0069416 -1.450834 -2.4839983 1.9023058 -1.5173596 -0.92417216 -1.5500135 1.4241107 -0.36407995 2.7799852 0.83916247 -0.7953529 1.2737066 2.702691 4.239846 -2.2065756 2.361169 2.041182 0.81426036 -0.3194982 -2.9309704 -3.5363507 -2.6000507 3.2288518 1.8929844 -1.4833211 3.2884042 -0.29095125 1.2537744 -1.5984601 1.0478655 0.67784506 2.864359 -1.4458064 1.1144527 -1.771029 0.033349395 0.24562192 -0.28911734 2.174889	O-anisidine is a substituted aniline that is aniline in which the hydrogen ortho to the amino group has been replaced by a methoxy group. It is used as a chemical intermediate in the synthesis of azo pigments and dyes. It has a role as a reagent and a genotoxin. It is a monomethoxybenzene, a substituted aniline and a primary amino compound.
30318	-0.37759715 0.6837276 -0.8897705 0.056358077 -2.239383 0.42216748 0.8325413 1.1367471 -0.72425747 0.3646224 0.45157242 -0.50681823 0.92894536 -0.16900587 -0.6737833 -1.0173539 0.4279475 -0.42207837 -2.0576375 0.83431745 -1.3764987 -0.80567765 -0.69878256 -0.34144032 -1.4291812 -0.50439775 -0.37552392 0.4114886 -0.77186453 -1.6672057 -1.2379327 -0.5571666 0.1749534 1.6435702 0.5919979 0.60494834 0.13380063 0.36976054 1.4623564 0.84395844 -0.36977375 -0.018858746 0.13541248 -0.25997576 -1.3141593 0.3558686 1.1718405 -0.63332295 -1.4208441 -1.0588578 1.3670583 0.42404044 0.17150101 0.5317816 0.4125016 1.0122628 -0.53223735 -0.9470122 -0.28680438 0.0045307763 0.05245752 0.5214815 -0.35764733 0.4784516 -2.0671635 1.2102582 1.0147294 0.58962697 0.4364358 0.54983765 -0.073223084 0.99749506 -0.46049142 0.13557078 0.07918419 -0.61383575 -1.0567008 -0.054295674 0.971089 1.2200426 -0.707126 -1.0622029 0.45369098 1.2503853 -0.064103 -0.9091489 0.1260781 0.02384808 1.0113361 -0.36140946 -0.3876408 -0.24618833 -0.20331931 0.49390018 -1.2877691 0.34531412 1.5327001 -1.0450937 -1.0746267 -0.39767453 0.27471727 -0.3034252 -0.94683003 0.081303835 0.19542664 -0.33034503 -0.043437805 -0.3824571 -0.5654643 1.2370255 -0.81644225 -0.15574417 -0.24442168 0.2659631 -0.57949334 1.1751274 -0.121089384 -0.18925029 0.5928335 0.29762125 -0.71556693 -0.58568 -1.6937945 -0.8789114 -0.44670835 -0.84194845 1.6160399 1.0114359 -0.010414179 0.21180189 1.4037876 -0.4994058 -1.7234299 0.5232806 1.0672412 -0.4453428 1.4980513 -0.7706998 0.9593651 0.86281824 0.6744267 0.34919292 0.022590317 1.0993699 1.7385447 -0.40690014 -1.4278945 1.3924605 -0.059943594 -1.0950325 0.7830985 -0.1838979 -0.81412184 -0.4268916 0.09756839 0.0008173585 0.81983644 -0.17614165 0.30363786 -0.75313157 -0.21804273 0.5298514 -0.96757954 0.47636288 -0.009740442 -2.104745 1.4527254 1.0896871 -1.895481 0.058049634 0.0671159 0.027340034 1.0293779 -0.10204187 0.767293 0.06648281 1.3586173 0.38738468 0.09214841 -0.43060175 -0.07166679 0.2862016 -1.1033801 0.41406885 0.035693087 1.12427 -1.2955909 0.72166336 0.55726975 -0.049736813 2.0086095 1.0134492 1.2156271 -0.7558676 0.6150827 0.5388215 1.3317239 0.5778058 0.255616 -0.08745465 -0.9564193 -1.1032584 0.9822581 1.5539637 0.115253285 0.7775863 0.14866883 -0.5035227 0.7225147 1.2327352 -0.3053617 0.8550388 0.76914656 0.23948807 1.3734617 -0.29194322 -0.7186033 0.44760418 0.082674086 0.93638223 0.504601 -1.2937515 -0.33651137 0.8216588 -1.6381284 -0.5509003 -0.058481473 -0.6072149 -0.6148034 -0.109145075 0.5128983 1.3530927 0.45217663 0.5950376 0.5736035 0.75454307 -0.53838724 0.55815566 0.032119248 -0.07911404 -0.105974145 -1.5692036 -1.421591 0.10491405 -0.65410936 -1.1147941 1.0367392 0.6637207 -1.8207656 -0.7393943 0.7299693 -0.16211613 1.0682532 0.71869636 -0.121721335 0.7222916 0.08885247 -0.54045147 0.32647908 -0.4240802 0.09621513 -0.01607947 -0.74188 0.6224078 0.23283984 -1.1577516 -0.20073137 -0.06794851 1.2202798 -0.30270487 0.053894624 0.56901777 0.20901209 0.64821345 0.7805403 -0.79487056 0.7562725 0.68654907 0.12590957 -0.53092384 -0.67563003 -0.78818524 -0.96730125 0.45551798 1.7241491 -0.9751624 -0.5575201 0.45527145 0.7257839 0.96860415 1.5424984 -1.070716 1.4000201 -0.53804755 0.8890869 -0.014943451 0.26065794 0.5663312 -0.39022097 -0.30119976	Osmium tetroxide is an osmium coordination entity consisting of four oxygen atoms bound to a central osmium atom via covalent double bonds. It has a role as an oxidising agent, a poison, a fixative and a histological dye.
12448	-0.2096371 8.339821 -7.8711495 -2.091054 3.3479252 -9.14823 -11.422839 5.3639655 -5.7835436 8.978547 7.0861335 -10.075708 1.355958 9.538361 7.4436674 -4.1289577 2.8048177 0.21391442 -12.802039 3.6413858 -4.868267 -4.2679033 -2.411709 -3.8818552 3.381341 0.5348456 -2.9118636 8.08306 -1.4936491 -9.227772 -1.2075938 -1.7618791 3.4729295 5.3336906 0.13538216 5.078908 1.883579 3.4063506 0.91481835 -1.8100535 -2.2895732 4.4819703 4.186925 -6.287647 -2.5999131 -3.1075134 8.037505 -5.583365 -3.6239023 4.4624305 8.109436 -1.4135966 5.699218 2.752014 -1.6397389 -1.5043668 -4.5610275 -9.025925 -5.052591 -1.4125999 5.1199694 -1.3725002 -0.88815147 -2.5575724 -3.037688 2.441198 0.26526976 2.9968853 -4.02359 3.3630192 1.9322143 1.2035885 -4.8450856 0.61857367 -1.7101654 -2.3156936 -4.035028 4.544176 8.68206 8.58235 4.250988 -5.33011 0.5149697 1.3768694 -2.0158377 -2.3595421 2.6922624 -1.9856521 6.848526 -2.1505113 -1.7357858 -5.992807 0.4466809 0.27346182 1.5931805 1.7699215 1.1266941 -2.0670266 -8.854727 -1.8640876 -5.866843 -4.8324122 -6.1899467 -1.0713329 6.411246 0.5104993 2.5772436 -6.3991427 2.3404882 1.6311647 -6.3785357 -3.2738545 -5.3300557 -2.6743047 8.907459 -1.4300792 8.00903 0.71114147 -0.9323235 6.9525137 2.802836 -5.005439 -4.5372987 -1.061984 7.8241835 -5.3565016 6.3662996 5.8335056 0.15187572 4.9875007 8.363498 2.836155 -6.9155884 0.9954516 4.755974 2.5835862 -3.083292 -3.0341744 0.3724301 6.1957874 -1.2934515 -1.5150207 1.0205874 2.2216127 9.49363 -4.544446 -2.1054182 1.8111197 -8.557233 1.8398492 10.440618 -8.093933 -11.910751 1.3650897 -3.7389627 -1.0948691 4.8939486 0.06500954 0.09545388 -7.4326205 2.0106523 -2.8722796 -4.1612186 -2.8627238 9.084835 -3.6210518 9.988274 4.7560678 -5.212945 -4.6926756 -0.032615423 -2.6679726 7.258367 0.1958254 5.4763236 -3.8449883 4.7059093 -0.8816784 -4.2234225 0.86665165 8.789234 1.2451694 -5.7325115 -6.8705916 4.7827525 1.0870918 -10.711615 3.713825 -0.536878 0.8250068 10.142282 -2.877525 -1.9913863 -0.2786 -8.29683 -2.4954572 4.643161 0.14919138 0.14374915 -1.5370426 -0.7861913 -14.776442 -0.08211433 2.5090861 1.7328963 3.4483922 2.6141167 -5.1542797 8.95364 3.0606966 -4.0232654 13.46612 4.2901387 2.0731964 5.592243 2.061425 -2.566818 5.974613 -1.600918 -6.515045 3.6741285 -13.92474 -8.606461 -3.4420354 -7.2724752 0.2427853 7.298747 -5.0061893 4.511502 -4.2316628 3.711546 13.278631 1.9443189 -4.595979 -2.220102 2.877028 -1.5218998 -0.7109743 3.4358168 -4.8022227 0.103928246 -4.4808674 -4.199059 3.1088762 -6.6905956 -5.154166 6.746422 0.11018169 -4.540134 2.7637608 2.9212682 7.7928104 5.0942936 2.0542445 -3.0755718 2.0568485 3.2715096 -2.1196706 0.41323516 -9.112823 -1.1963757 -2.167548 -7.312703 5.392065 -7.0928025 -1.8468026 -1.2739278 1.6443653 -1.0464528 6.9240823 0.59574115 0.5867498 0.0899477 6.192233 9.682542 -7.9039783 5.618759 8.087363 2.3469298 0.40009677 -5.697215 -8.67121 -1.2413015 8.736488 3.9301898 -5.0642414 3.4357827 1.3631837 2.3839884 -1.0721022 -0.024102852 2.330438 6.104046 -2.5466416 1.1063743 -4.6674695 5.1113353 1.6664852 -0.8653821 5.3427467	Rosanilin free base is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which the hydrogens of the methylidene group are replaced by 4-aminophenyl and 3-methyl-4-aminophenyl groups. The monohydrochloride salt is the histological dye 'rosanilin'. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is an imine and a substituted aniline. It is a conjugate base of a rosanilin(1+).
135563658	1.5106902 2.124855 1.4097406 -4.180575 -3.2661784 -6.9710793 -0.013725892 2.7456634 -1.6497077 1.5639466 2.9269643 -4.048514 0.11920876 -2.4403348 -3.4240792 -3.484283 -3.5504975 -0.39753798 -3.3757777 1.6475614 -6.649265 -5.488579 -3.557475 -4.50177 -1.8102536 2.312289 2.029195 0.94437027 -1.3751985 -4.7590404 -2.1430523 -5.4308515 0.17861855 2.0626173 2.5866125 0.9954849 -0.7538727 3.0577514 0.19362749 8.045343 -3.1406002 -1.858933 0.3785622 0.2807971 -3.2052605 1.839099 -0.5438423 0.7932042 -3.6515625 1.5727301 5.974629 0.87886 0.9215485 3.0647535 3.291864 0.41100588 2.530255 -0.92095506 -2.0791316 0.037910804 -0.14951494 -1.4252149 1.3772732 1.4962145 -2.3786254 3.234912 3.2930377 0.73971075 1.1699084 -0.5101559 2.4304516 3.6082835 -4.2530494 -2.1868155 -4.729902 -1.309602 -2.3763778 -1.4163449 -1.0977137 3.2384372 -3.64959 -4.1242433 -1.7312553 0.81604433 2.290775 -2.6970212 -1.2375032 5.214674 -0.44473153 2.4162152 -1.3921521 0.88056093 -2.3505895 1.7317781 -3.3995805 2.516903 1.3448159 -1.4534862 -3.257541 0.14218922 2.99612 -0.25858992 -2.5269191 -2.9422307 -2.878106 -2.2479324 -0.46930248 -1.5822885 -0.97344595 1.1122131 -0.993537 -2.6371157 -2.6139228 0.96812665 3.0859146 -0.27372253 3.2860856 -0.10943557 3.1476543 1.8564259 3.2400231 -2.1886995 -3.641232 -1.6673182 0.08921079 -2.3674512 4.8637 5.940669 0.50436246 -1.4157032 5.2499976 -0.17192318 -3.417092 2.2624648 3.4123955 1.2739469 0.63487846 -1.0639062 6.4818106 -1.7648941 -0.008441657 -0.48070773 0.37004876 4.306609 5.576264 -3.8147526 0.21494798 2.7977254 0.62983173 0.5353943 -0.08521119 0.5970543 -4.0753264 -1.51661 1.3629423 0.2909141 4.952643 1.243892 1.5503612 0.33432603 -4.7382483 1.9608103 -0.1241796 -4.791083 0.5544784 -6.7264338 4.795607 1.9511627 -3.2361612 1.5968499 -0.8540221 2.9479482 0.7406393 0.65139335 0.6828887 -1.9148889 5.136354 3.4991813 -1.3709677 -7.04431 5.231015 -0.17110227 -4.0275187 0.94912195 1.1944724 -0.6516845 -3.3328567 1.288597 2.5859647 3.2399046 5.134458 5.7583256 1.4932394 -1.4583354 -4.355977 0.9415231 1.8625189 1.9670998 -0.34515837 -2.623023 -5.4470625 -0.98904437 1.4185432 3.3764849 -0.33452645 -1.2021085 3.1944737 0.9958451 3.2907715 2.7511344 -0.67563856 -1.1654413 -0.3906693 0.7606274 2.7805603 0.5554772 -4.2921653 -2.0895722 1.6211262 1.2801961 -0.0008201152 1.4560809 -3.4918787 2.011976 -6.916441 -0.8696716 -0.7467433 -0.02329664 -4.1741815 2.1503215 -0.29698926 4.022566 -3.134019 -1.9595824 2.742641 -0.3119108 3.7921531 -2.0072727 -0.0979957 0.20639612 3.1813824 0.37249386 -1.5040507 -1.4651136 2.2068627 -3.0004013 -0.39133775 2.0371814 -2.4148698 0.13396308 4.148494 2.8195477 -1.6510643 2.9071743 -2.5008962 0.5191219 3.6781354 -3.7338562 1.9045575 -0.6343648 1.7820052 -3.0866919 1.6468971 -0.5711707 0.33625963 1.8888998 1.2568698 1.1446717 4.285399 -2.1377823 -1.5241201 1.1330464 4.3155875 5.0889196 4.4682903 -0.61281353 2.6464877 -1.188771 -3.0568035 -1.8756602 -2.957365 -1.6820709 -2.696075 -0.8298064 4.37817 -0.91743827 1.3086739 -0.16002336 1.692633 -0.8352779 8.795331 0.9642103 2.8039153 -3.724002 -1.4221829 -3.5438495 -1.2160167 0.47595605 4.663021 1.4713334	Gamma-carboxy-L-glutamate(3-) is an L-alpha amino acid anion obtained by the deprotonation of the three carboxy groups of gamma-carboxy-L-glutamic acid. It is a L-alpha-amino acid anion and a tricarboxylic acid trianion. It is a conjugate base of a gamma-carboxy-L-glutamic acid zwitterion(2-).
25058084	2.91639 7.236896 -2.2680054 -1.929296 -4.1060123 -6.14625 -9.479103 -2.8015099 -0.090742856 3.255314 9.790151 -8.241081 2.2718794 12.8574295 4.0892873 0.83795935 9.998745 3.3262966 -8.9949465 6.1624813 -1.6879685 -3.3917167 -2.3854113 -3.6305382 -1.906027 -2.5875611 -1.8319025 10.350751 -4.3552904 -4.765745 0.96772563 -3.826211 0.680554 7.768458 2.9609842 2.2104626 -1.5198784 6.113372 -0.18845189 -1.6860985 -2.1308646 2.8594143 4.827192 -9.102434 2.150963 -6.0063796 3.4219842 -3.3356771 -0.18517159 2.5613544 9.008842 -4.791616 3.435352 4.896142 -2.874717 3.5660965 -3.295733 -1.3885857 -4.449076 -2.130104 2.7245893 -3.555621 -6.145318 9.593169 -0.30612355 -4.598669 1.2919858 4.090311 0.43490857 2.7989428 -1.5909188 0.01661241 -3.4838002 -0.5055586 2.4698694 -4.363714 -4.6467776 12.973541 9.253943 11.936375 1.3604584 -6.078245 -1.356272 8.442569 2.3243937 -5.82334 -0.58757234 -3.7373698 12.865834 -4.916966 0.14348955 -0.56870866 -1.5653474 1.238381 -0.8465037 7.7861414 -0.26202235 1.5331395 -4.6285033 -1.1155432 -2.0091128 -9.288926 -8.422881 -1.1984131 4.4897127 3.0509174 1.8653733 -12.902902 -2.441193 7.045564 -3.6159816 -2.980193 -3.6340003 0.2919563 10.997144 -0.9913969 0.7154825 -1.9744169 3.4899015 4.321862 3.5942402 -1.1487339 -7.802774 -0.71246433 11.634963 -11.285227 10.014875 3.352125 1.5283304 7.416856 3.3840752 -1.5440514 -11.386098 3.0016704 10.945335 5.626973 1.4527957 1.9136515 5.3341575 10.11502 -4.843371 -2.347153 -1.497951 0.55136615 6.4544435 -4.601893 -6.411016 4.1130753 -2.3323443 2.544383 2.9542818 0.041013543 -13.458333 1.5939047 -1.0261904 1.4931926 5.323381 3.3233836 3.9832964 -5.036656 -4.441736 -0.095242925 -8.022728 -2.4036937 3.2170663 -4.274024 12.027934 6.0560136 -9.168119 -3.9225523 0.3489664 5.2273955 5.063006 -1.6039296 2.210417 -1.5285711 3.0652535 6.4409876 -4.4365444 4.664042 1.7294313 0.5948562 -7.91416 -3.9675279 6.0272193 -5.2728887 -9.867418 8.416464 0.35245556 3.7374623 7.3866343 1.4705601 2.7396045 -3.3879457 -3.6205716 0.2107084 9.141187 -2.8817635 1.23281 1.3880839 2.5294147 -5.3198586 2.755959 5.2348056 2.723508 4.200364 4.1805525 -2.3979304 4.247536 6.429633 -1.6986084 4.9342394 1.2652028 -3.5409598 6.7628484 -1.1312913 -1.7911048 0.598274 0.033601522 0.48213318 7.8946333 -10.716679 -3.8266635 -2.949959 -7.9661884 -6.2224607 5.020604 -3.809265 2.7379284 -3.006219 5.18635 8.662874 2.9125006 -5.182824 0.20705104 3.3433542 0.64828384 1.0979594 -1.0708266 -5.0276976 0.9041854 -5.088911 -6.176137 1.8291737 -5.557796 -5.643957 3.2563493 3.571404 -3.8010082 -0.5722726 5.7658653 5.4083967 2.8674467 -2.4775984 -1.6614826 2.7392106 1.7331747 -5.49305 2.3451293 -6.116563 -2.2621489 -3.6850834 -8.2686205 2.4033651 -7.185797 -2.4392176 -1.4974794 -1.0613128 3.2756507 2.267045 3.6742392 -4.4043546 -1.1682073 12.01142 8.797874 -5.381373 2.4293401 5.256384 -1.87676 -4.8003936 -12.791688 -7.069057 -9.497907 6.2558627 6.9548254 -4.0639114 0.45318136 0.4999418 5.8736043 -1.9449931 1.8655515 1.4549986 14.00682 -1.6976994 2.0107832 -6.606153 3.04684 -4.9131207 0.6734278 9.00208	Jerantinine C is an indole alkaloid that is jerantinine A substituted with an oxo group at position 13. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a lactam, a member of phenols, an organic heteropentacyclic compound and a methyl ester. It derives from a jerantinine A.
441831	5.91798 3.0443277 -1.2786438 -1.7829778 -9.658871 -4.944661 -4.394141 1.7030361 2.4405897 12.076487 5.4082513 -5.57498 -0.46798372 15.475459 3.248286 1.9913651 17.156204 -1.7334203 -13.265732 4.518651 -7.6615634 -13.102184 -6.2693224 -6.0166597 -10.081361 1.1574697 2.4006104 19.495567 -3.2351856 -5.699949 -0.17815362 1.4159377 1.5957916 10.124237 11.49382 4.3238153 1.9779657 4.240415 -7.517598 3.3058138 -6.1426144 0.98232675 13.272889 -4.430472 -3.2523692 -2.2069297 6.0959826 -2.2273567 -2.8537436 7.4811015 7.3261776 -4.564119 9.024649 0.39647382 3.4248405 11.209688 0.6773473 5.1819797 -0.46721113 -2.6697152 8.277728 -10.11611 -1.455987 14.262476 -1.9163355 -5.3444242 4.6847525 4.3499804 1.6260757 -2.7566764 -2.5180674 4.9578547 -8.3069 2.4658935 5.6831474 -3.4215102 -3.5394468 11.869835 7.084469 3.940421 -4.0509768 -2.2531679 2.655655 7.8885727 4.1820817 -6.330324 6.645061 -2.5033658 15.001269 -5.277323 2.1785367 -3.31971 -0.66499996 1.7578547 -1.3215182 8.265825 1.3463702 4.4857454 -3.0221398 -0.7595277 1.5160601 -7.2060328 -6.1874094 -1.6808425 5.7516885 4.009307 -9.866403 -0.7657464 0.3694247 10.3214855 -11.721527 -0.50742656 -1.6239996 -5.128741 5.195651 -4.477645 -2.5244164 -0.6351731 7.0835185 8.717121 3.224154 2.708001 -5.257337 -3.9184325 5.142039 -13.031325 9.454531 7.5618763 -5.948912 12.584271 4.6341453 0.01624541 -12.877748 2.185406 12.091987 3.4385629 3.321571 5.5852613 10.764916 8.370604 -10.852903 -0.6257056 1.4689244 8.257116 7.0991654 -11.945666 -8.93729 7.0157943 -7.6107464 1.976384 -1.3338443 -5.6391225 -12.654773 6.058417 1.7042826 -0.68328327 6.135832 7.334004 8.729953 -4.271112 -5.18574 4.1842933 -9.110188 -5.688983 -10.780287 0.87133837 12.250792 6.2359056 -6.4068317 -5.1883707 3.491193 9.427136 1.9551201 0.48523125 -0.79550713 -4.4973526 5.4527617 11.676021 -4.0665126 4.5079117 1.6495842 0.42257902 -9.463988 0.05111646 5.1112022 -1.3942555 -3.8999677 1.8409008 1.0691047 2.2778876 6.8527207 7.163949 6.2934537 -5.749809 5.185483 7.2996783 6.313828 -3.274428 1.047089 3.8265738 2.281513 -1.9380761 7.408232 6.838482 1.4753573 5.287391 2.1513503 -4.859896 3.8022711 4.579295 6.2034483 2.814462 -5.7205224 -2.8281498 2.9489386 4.540885 -0.8244981 -1.6320198 1.8727984 1.8061575 5.276429 -7.195421 -3.4914796 2.5511348 -6.3891697 -11.127718 -2.2371619 3.0378704 3.157164 1.5067048 3.13742 2.9220505 6.26536 -2.5464234 2.0977132 2.3274157 5.9461417 -0.041611668 -1.3428949 -12.3852625 -5.3970704 -0.14078236 -4.2724276 1.155144 -0.70420676 1.5453227 0.14776118 3.4328418 -4.526271 -4.664538 5.047043 7.8099184 -0.71002966 3.4560554 -2.1377208 4.4328446 5.5985904 -6.530789 0.8491265 2.179456 -6.867184 2.0248249 -5.96079 -0.46559578 -5.1124377 -4.389673 6.2166295 -2.350948 6.986169 -0.11863971 0.92426115 -1.0788727 -3.2368813 9.227921 10.498624 -0.7838861 -4.4207735 1.209833 -2.5724325 -5.817807 -14.232306 -3.2865832 -5.827975 0.7988781 3.9476168 -9.522363 -10.997519 -2.2703261 12.683133 6.46356 6.154297 -1.21848 18.619425 -0.4751718 -5.1870995 -16.744183 3.227455 3.0670717 4.4359126 6.391687	Podecdysone B is a phytoecdysteroid that consists of 5beta-cholesta-8,14-dien-6-one bearing five hydroxy substituents at positions 2, 3, 20, 22 and 25. It is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.
126456442	6.171133 36.049335 4.919041 -28.016233 -8.725616 -43.31198 -9.166569 23.095724 4.2941723 28.862669 33.279385 -25.554596 4.8694057 15.713152 14.660564 -24.609484 13.299009 -5.221435 -70.25013 4.4308467 -22.349022 -41.06864 -30.165262 -37.14928 -30.365744 5.3276706 11.929959 55.855556 -20.24868 -37.001095 -2.5542102 -10.055417 2.1279626 23.392727 52.700455 20.976562 -5.510364 35.672127 -5.196676 1.8392411 -5.4978704 -4.485408 -7.2467313 -29.30581 -35.231117 13.355412 4.9510274 14.62583 -9.373089 32.456184 45.258198 -11.495954 40.110645 30.425444 42.556164 -15.463479 -6.813404 4.208018 -19.287184 -29.035694 21.67722 -35.26901 16.201612 44.919292 -16.392904 10.310363 23.277824 -10.72 26.230232 -5.4698925 15.740643 24.99308 -52.859562 14.313942 -14.812462 0.81150293 -46.425377 20.86203 14.338538 -2.9570014 -32.008385 -14.839815 -13.198002 13.490003 10.932828 -9.247958 27.383837 10.3753395 42.3783 -10.434878 -7.6773853 6.4795465 27.563597 6.5743275 -8.784441 5.42257 34.955822 -0.00815881 15.112729 -2.9288113 31.476156 6.6717196 -39.95485 -19.477869 -11.80094 4.2984715 -7.9328246 -2.9766397 19.914164 28.786758 -26.671518 1.229746 -37.413635 -4.524715 18.75121 -14.090903 -25.264652 11.841159 33.033142 42.463898 44.798233 10.931723 -11.541485 9.583241 19.662567 -69.68784 54.875355 50.657753 -16.331985 42.303905 24.712536 3.7056665 -47.692215 40.74926 57.383354 -6.085486 6.951599 6.0989933 82.71604 38.01094 -26.661875 -5.994875 -4.595154 31.378334 55.935204 -83.629555 -7.957253 44.665222 -56.149082 8.95377 1.1181641 7.938101 -66.39478 18.816523 13.399639 5.0969973 42.790993 59.674732 75.175545 -24.367918 -63.61185 12.71407 -29.411404 -30.567574 22.867384 -10.135705 45.086624 33.752995 -42.700634 15.259977 26.436018 53.082596 10.062699 -0.5939887 -26.335432 -12.609512 67.60025 48.099785 -13.137977 -31.125807 -13.697373 5.0994806 -38.04866 0.22743154 27.460812 6.600223 -4.9358263 -4.075696 12.772645 10.164353 12.541341 54.393124 15.3384 -7.9683094 1.2427254 12.736909 25.116835 4.2088313 -0.94743425 11.707017 -15.797942 -2.2226026 26.741123 36.50791 13.387518 -3.1737726 2.525441 -8.724803 14.411058 17.395956 -9.719914 -0.0052612573 -7.7891593 -23.84575 -3.138745 6.580369 1.1542816 1.8343291 46.379997 -11.896936 -8.802992 24.063925 -21.45875 26.49283 -50.123436 0.31398547 -24.469383 13.1616125 -4.4189005 19.468454 2.9157324 18.724268 -14.354139 -19.335154 15.238651 -2.8792977 32.54437 -19.042873 -33.013172 -31.613758 -0.12688458 10.828198 5.7250333 -25.990047 21.608492 13.336619 -4.0984178 -8.267914 -9.253745 26.318508 18.855776 4.728027 2.7482297 11.66503 10.022824 -0.2043015 16.32801 -40.932545 -17.636677 -1.1491637 -1.8822838 -37.131836 -5.3955827 -8.38341 15.37097 11.458989 17.897602 14.502995 31.708368 -21.578848 -8.318323 -0.9140074 14.047815 -2.0124063 33.99832 49.484222 -6.080371 -23.950031 23.443146 12.784581 -18.03737 17.48162 -21.962864 -3.6769364 43.072334 -17.525944 -8.3529625 -11.273711 44.600292 20.812277 38.910664 1.9722018 42.069523 -10.8292055 7.9313993 -39.9858 -12.219474 15.401909 21.491062 19.827152	4-O-[poly(1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate polyanion is an organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-[poly(1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate. It is an organophosphate oxoanion and a polyanionic polymer.
21145021	-0.16408715 3.4586911 1.845918 -2.5859158 -2.7235074 -5.170198 -1.3056934 0.9628589 -0.54042214 0.97945744 2.7728937 -3.2767186 -1.032079 0.20947623 -1.0176141 -0.46210092 -1.2765145 -0.8475921 -4.8514404 1.997945 -3.915442 -3.8995388 -1.9859118 -3.067173 -1.5783248 1.4084613 1.4411644 1.4068477 -0.82447857 -3.2971554 -0.23091057 -3.3770084 -0.9038639 1.8274553 2.7354097 2.267791 -1.1764016 2.6591399 -1.2430176 3.296821 -2.3362455 -0.9385946 -0.41680095 -0.6616928 -1.6266035 1.2781228 0.07454665 1.7467406 -2.0197322 3.2122397 3.5367348 0.67568064 1.2488737 1.5718031 2.3492994 0.17485961 1.8541893 1.3263936 -1.1768436 -0.7704628 -0.0114354715 -2.3050532 1.9437219 2.1798902 -1.1864771 0.5600798 2.5984023 0.34118629 -0.6249122 0.109261215 1.0810003 2.9477315 -2.0095234 -0.4668715 -2.5793493 -0.7338587 -2.0803492 0.46672675 -0.09480342 1.4242065 -2.4201984 -2.847227 -0.4215622 0.7514192 1.5168189 -2.3674214 1.2954694 3.16689 2.6553853 0.79115766 -0.33576322 -1.528506 -0.88818216 1.0728836 0.17331874 2.714281 0.4771955 0.49246538 -2.131542 -0.020299397 2.3752797 -0.3545256 -2.6553726 -2.816126 -0.22765386 -1.9716651 -2.1531508 2.1454206 -0.030623633 0.6137992 -1.1018282 -2.318924 -1.4426751 -0.44994038 2.6870358 -1.0987428 -0.9695405 1.0164055 1.8897502 1.7064687 1.9392402 0.5918137 -3.3793228 -0.8021529 0.2643636 -1.4129289 2.7519503 4.498598 -1.1648594 0.32965025 2.0708773 1.2924324 -2.781241 1.6662546 3.5678704 -0.025592994 -0.27424556 -0.58090794 5.7569475 -0.29069138 -1.6745286 -0.31680518 0.42633387 2.8639693 4.7034874 -4.0494256 -0.2604671 2.1278665 -0.20355558 0.80961514 0.3473828 0.70251876 -4.098951 -0.004411638 1.1570476 0.7643271 3.4893236 1.93241 2.9486194 -0.5835909 -3.1053195 0.55886406 -0.47067684 -2.4637156 0.926685 -1.6007593 4.5856543 -0.037807446 -1.4053198 2.2444804 0.06252265 3.0517147 1.2411013 -1.0105652 -1.2561927 0.27585793 4.6090045 4.2645063 -1.3961122 -4.062914 0.17134738 -0.84880555 -3.6691484 1.7011902 0.98576474 -0.79218125 -0.26798218 0.41360402 2.0275908 1.7159599 2.5438163 3.6181147 0.5394165 -0.5720107 -0.49575084 1.536906 1.6810733 1.2121693 -0.5094845 -1.2698594 -0.9652109 0.8952183 1.9779823 2.0232394 1.5974662 -0.87339956 -0.037659407 0.38020295 1.459127 1.3901464 1.7079082 -0.8495159 -0.50065446 0.7927911 0.34363663 1.4457953 -2.555363 -0.33291575 2.2347841 -0.96520776 -0.30187586 0.6065237 -0.37072462 2.4163187 -3.853154 -0.88218176 -0.935126 1.5324042 -2.219047 1.6502879 0.6730199 1.8139585 -1.4075565 -0.060760304 1.8527656 -2.1368923 1.6258473 -0.31515503 -2.142776 -1.0046415 0.710248 -0.5650583 0.1362633 -1.0020802 3.9177465 -0.18981159 -1.5702091 0.32375917 -1.058008 1.1247776 3.045552 1.7294122 -0.7031902 2.3830032 -0.10259843 -1.26919 1.6794204 -2.2313483 -0.044742115 1.0151646 1.0556076 -2.2860804 0.676388 -0.2921648 -0.20243606 1.100929 1.4745321 0.19767772 3.1166706 -2.53298 1.0328817 0.45030302 -0.7968999 1.265666 4.3927193 3.202622 0.44723547 -2.3145776 -0.67505395 -0.09363282 -0.97007847 0.2783024 -0.5770245 0.062709875 4.1567307 -0.87811476 -0.7202078 0.5118332 2.7862277 0.7902446 3.7569017 -0.5300633 3.8655052 -3.6838365 -0.7618886 -3.8475308 -2.111458 0.013433725 3.1585727 1.4320762	L-threonate is conjugate base of L-threonic acid. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid anion and a threonate. It is a conjugate base of a L-threonic acid.
11966171	4.760645 20.573454 4.6083713 -5.656302 6.5759583 -24.1352 -2.1479702 14.449983 6.611915 13.0333605 13.645142 -13.175211 -2.1324306 9.409242 5.985625 -7.9279985 8.221046 -1.7519667 -32.532013 14.989498 -19.12993 -17.738577 -19.778822 -14.971732 -15.981611 6.319865 4.392015 16.809044 -6.580952 -13.895036 -0.2653037 0.26319882 3.9723797 15.574888 18.873772 7.042922 4.178322 18.031082 0.48642844 2.4108012 -12.763836 2.0029364 -4.702741 -7.6809106 -18.760931 0.39863965 7.733251 0.76658964 -2.0169754 10.427135 18.871012 -0.9371435 11.552893 10.513313 17.701958 -4.2581496 2.6621964 -0.37105784 -8.332148 -13.29321 4.4132857 -11.193271 12.0545635 15.370465 -6.2948866 -1.3790841 6.0130053 1.7638513 4.933429 4.1927557 0.8420682 8.638638 -20.49582 8.713066 -0.7463399 2.1271572 -17.907099 9.659014 5.165252 5.99745 -7.6956897 -9.876588 -1.3075097 7.959318 1.9972649 -2.2546833 12.207086 6.7773137 15.546171 -9.887761 -5.0907845 -2.4943354 7.132492 4.11624 -5.9789433 -0.6722469 14.4327545 -2.44929 5.254836 2.347413 9.777043 8.683103 -12.124574 -2.0946174 -0.24482255 -2.8569424 1.4861131 0.54791117 7.381996 20.939722 -17.57738 -4.8440022 -11.194913 -2.9257245 13.898555 -3.3374398 -2.842901 1.8333755 11.89995 13.182257 16.127865 -0.9846064 -25.527533 -0.2905717 10.519844 -19.99275 28.276407 13.966211 -4.6321096 20.264006 12.075151 1.6669405 -17.93942 19.28886 27.039068 1.0308869 7.325701 0.092934966 27.346266 17.058756 -1.75911 -5.1667485 4.930778 16.640984 27.139988 -21.899487 -7.364395 25.846107 -23.92918 4.946137 16.984102 0.23690318 -23.518091 4.1727967 -7.519684 6.1706114 20.603786 20.488207 23.965399 -12.297664 -14.507014 0.50919867 -22.388456 -9.2887745 8.065556 -11.289336 31.018127 10.99723 -15.505023 -2.3371832 6.953654 11.141851 13.055869 -6.844259 1.3208886 -6.3884587 24.139172 9.751893 -1.7747682 -3.2756717 1.218097 -3.5603328 -7.0685306 -1.4306731 15.102837 1.4468229 -1.0192562 -4.3985987 2.1140246 -2.6894028 16.102629 11.05771 3.869943 -4.3222766 -5.031076 8.221605 2.994375 -3.5689275 -3.1181927 -2.1878905 -7.7832613 -10.664881 12.810288 16.878456 2.9552653 3.7054431 2.0302596 -3.5323777 11.697187 13.466039 5.236282 5.0444903 -0.44945496 3.590129 1.2268016 12.273116 -6.133842 8.929987 12.712228 -1.4816253 -3.5639517 -9.035287 -7.9924107 8.957165 -15.2922 -10.673862 -5.780096 2.9338744 2.2885742 -2.8982673 -0.26976913 12.005031 -7.0666804 -4.8002086 -1.3650807 1.9733931 17.348133 -3.4544117 -3.6909661 -5.1598 6.143499 0.19157188 -2.0703557 -5.123804 12.532138 -2.706642 1.1304452 -8.923142 -3.5836082 -1.7782221 14.620012 8.1220875 5.2914 0.82989895 -2.0608592 7.8790755 4.394603 -20.682407 -5.526107 -2.6858423 -3.6519303 -9.926134 -4.486052 -2.002737 6.33393 -3.9760554 9.592868 3.250963 8.677283 -6.8338537 -0.09856181 6.755488 13.127328 -2.5268576 23.093142 6.3932543 -3.3494854 -13.559348 -0.7988064 2.5770316 1.6252489 -6.1508884 -7.3915777 0.33429128 12.609368 -11.3095875 -0.46224114 -6.4747663 9.638856 -5.294175 13.7079735 -4.875959 15.273063 -5.8877134 2.5104942 -17.716248 -2.7059083 8.330778 7.392907 7.507914	3-hydroxypropanoyl-CoA is a 3-hydroxy fatty acyl-CoA. It has a role as a mouse metabolite. It derives from a propionyl-CoA and a 3-hydroxypropionic acid. It is a conjugate acid of a 3-hydroxypropanoyl-CoA(4-).
71361206	3.6839254 5.6202755 1.2961435 -5.660732 3.274298 -5.600356 -0.8057842 6.7816854 -4.180652 4.5342793 7.033933 -8.81811 0.48528963 -2.0437007 -1.9162531 -3.542519 -0.49491802 5.0096426 -10.971725 1.9225712 -6.788052 -6.041723 -2.7058697 -12.272309 -4.4845695 7.4583616 0.19151631 10.035835 -6.930107 -4.904007 -0.6382385 -2.859007 0.24994014 5.9062567 6.8782964 6.668748 -3.8077412 15.247814 -3.832386 6.0626206 -4.4700937 -6.2449784 -1.1338521 -3.2036479 -10.599559 0.28912422 -0.12733872 0.61381865 -0.9372605 5.440373 7.7290063 2.6110914 5.5204797 5.4797816 5.9842577 -7.116099 0.7458649 -2.075816 -1.4295213 -4.3261533 -1.6934253 -10.488856 2.795943 13.542 5.3593206 1.052612 -1.3992655 -1.9112052 4.563571 -0.28134343 -0.07422404 -0.13438684 -5.772218 7.081453 -0.78155625 1.4358284 -3.122823 6.893844 0.99862707 1.829709 -5.8401766 -3.2771819 -0.1659154 4.5954046 0.19170748 -0.962914 5.20314 3.921167 14.0728655 -5.667646 0.55779314 5.701736 6.180789 -0.7475747 -0.6493328 0.06625554 4.5990844 -2.1831186 6.8703237 7.1521497 6.812181 5.3955336 -6.4025593 -2.6330442 -9.208568 3.3002598 2.1770048 -0.44177237 4.395668 11.542072 -6.332107 4.0006533 -8.396417 -0.48826587 3.2916787 -1.2655987 -1.3696223 2.2714763 4.7466464 9.395758 11.738709 3.4203172 -11.563409 -0.45506716 3.6298144 -14.856244 9.700842 10.5141535 1.4197707 7.883021 12.18066 -5.920214 -5.679899 7.6195297 9.438101 -1.501463 7.013091 3.3115513 14.531703 1.5160097 -6.0835752 2.0162225 -1.1097288 4.6912107 12.121302 -16.184221 -5.5906496 13.479026 -8.824208 3.1290355 5.471455 1.3756709 -6.766071 1.0537765 -5.6944666 5.718749 8.1532345 12.191784 15.1490755 -1.3566877 -10.221885 2.060531 -9.131478 -6.776133 7.0877857 -0.52026784 8.578624 8.11588 -6.456451 6.5526195 6.002477 9.605278 1.3712 -0.5415828 -2.9688094 -2.0354993 15.518787 5.207005 -9.546518 -11.222209 0.80388725 1.7057548 -5.3586626 0.10804927 8.266282 5.0155993 -0.25472236 0.28094834 3.684909 6.8632255 3.4258876 12.495214 -1.1739779 -1.7060387 -1.3601567 2.0512917 1.5264577 5.8274007 1.561642 0.53695863 -10.145342 -2.4463704 5.0541673 4.410843 3.7206998 -5.1934295 -0.27658463 1.8609655 0.43270254 4.089308 -3.9114447 -1.8621224 4.3859735 -8.907484 0.3118747 -0.6297023 -7.5904713 0.18928991 9.901782 -2.615921 -4.6559935 5.518321 -5.2416015 4.9638953 -16.498737 0.6860938 -4.6225796 0.31425932 -6.183216 5.118211 0.5443416 2.9507823 -6.1946077 -3.801474 -0.93174726 0.46630388 11.328514 -0.7296035 -4.9049697 0.57042474 0.25084114 -1.6667268 2.8273854 -2.0242524 4.86091 1.8322484 2.0613964 -2.399859 -1.9101014 5.822185 5.3571634 -0.9794863 -0.63771415 0.25121152 0.0912945 -2.0427434 3.5354333 -9.005309 -5.8016987 -3.4146595 1.081684 -5.9136 -0.11226508 -4.404069 7.713514 -1.3995281 1.3080022 -7.3609986 5.034318 -4.840272 -4.473948 -1.982314 3.6925273 -1.0991403 4.2657976 11.970917 -5.4830003 -8.532093 5.966012 -2.3246891 -2.85959 -3.5925772 -5.418858 -3.2181172 7.808527 1.047703 3.600401 -1.417802 6.127141 3.8996453 7.245885 0.5632056 6.1335077 -0.7652673 4.495478 -7.07659 3.1876667 1.8234453 5.077558 7.293311	1-palmitylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as palmityl (hexadecyl). It is a conjugate acid of a 1-palmitylglycerone 3-phosphate(2-).
5280654	1.7465479 5.907965 -2.4921417 -2.5514596 -5.174067 -2.5742912 -3.8301904 -0.13277784 -1.1704415 4.159288 8.00664 -5.0206614 1.3042136 8.799914 2.8654997 -1.7777818 6.4732475 -0.6458111 -9.428533 2.7251468 -0.91565454 -7.5714025 -3.231261 0.37599236 -4.511721 0.13455012 0.2193819 7.974908 -1.4387381 -5.196223 -0.080017 -1.3856295 -1.5651231 4.578224 6.1324887 4.0926785 -0.5627516 2.304693 -2.5867248 0.2586275 -0.95124865 0.9721228 4.6604066 -4.604508 -1.9436584 0.13679507 1.0313032 -1.7211244 -1.005371 1.1453371 5.219079 -2.3868122 1.6762666 1.8753648 0.12672216 4.370561 -0.82864267 1.9696229 -0.8324256 -1.706732 3.361555 -2.9875968 -2.431409 6.216492 -2.156362 -1.2111099 3.2258654 5.088571 -1.1659551 -2.9738994 0.0763959 1.2552412 -5.634456 -0.764226 1.8045061 -0.27414167 -1.3941032 5.6001644 3.495048 4.617471 -1.0073007 -0.3962635 0.33878252 5.899267 0.0906599 -3.3206332 -0.02463853 -3.3013237 7.365681 -3.94587 0.21325937 -0.82471126 0.121228404 -0.17367832 -2.0194886 5.411045 0.49679446 2.947708 -4.048542 -0.0045890957 1.3296977 -7.1500854 -4.296512 -1.0303613 2.6538472 1.6284175 -2.0786788 -3.44527 -1.0128428 3.433765 -5.2452245 0.6251313 -2.3667579 -3.610167 3.3938022 -1.034807 -2.6729891 -0.98957586 1.4735824 5.055076 1.7331848 1.0088531 -0.46116072 0.78804696 4.3524203 -6.889377 4.8904147 2.6987786 -1.6971288 4.102605 1.9263184 -0.109036185 -4.629998 -1.9080666 5.2124705 1.487678 1.2352722 1.7028096 6.2257233 5.353631 -1.2365797 -0.070820384 -2.2762315 1.7480627 1.2736058 -6.281237 -5.073987 1.5250188 -1.950393 -2.8592827 -2.5836568 -2.4744298 -7.7733645 2.491074 1.4689995 -1.5707309 0.16682732 3.1460938 2.1253278 -3.833535 -0.35768318 3.740004 -1.2508963 -2.3664272 -1.3164538 1.3279597 4.464056 2.3863132 -3.303224 -2.0794818 -0.5446888 5.5126104 -0.254566 -0.16557485 -1.9614263 -1.8184752 2.1056128 3.1325977 -1.3061502 0.70762014 -1.4623005 0.99270594 -7.2847786 -0.8216047 1.4095293 0.17512299 -7.551665 3.8050075 0.19682935 1.2969155 4.4851584 3.9413824 1.6719424 -4.5709934 3.335208 0.1808122 5.785 -1.8122083 1.2026815 0.8583914 1.7893817 0.27468872 1.0081365 2.7060354 1.0920392 1.6836927 2.944996 -2.8568223 4.472105 1.0684052 1.2381855 2.349252 0.44924337 -3.5468943 2.904088 -1.1032193 0.20045525 -0.0153125 0.40120915 1.5891922 1.6109685 -1.7805914 -1.1906354 -0.22038858 -2.6776516 -1.7355266 1.1002293 0.23095149 0.65684175 1.0905151 1.7545577 3.068819 1.8270806 -4.2843127 2.3267956 -0.8882977 -0.23569125 -2.243586 -2.1697114 -7.2545576 -2.6958117 0.87465787 -2.5723307 0.38556653 -2.2591772 -1.523727 -1.4453359 1.7811215 -2.5404987 -1.0064112 2.1908913 1.1491829 -1.1708142 1.1747797 -0.14445922 -0.015815563 3.4350858 1.9996519 1.2148783 -1.0134054 -1.9461013 -1.4640422 -4.6611714 1.2671702 -2.3822994 0.23882416 4.3616133 -0.0053349845 1.211954 -2.4252923 1.4316207 -1.2081195 -2.3606744 5.2786593 1.2432882 0.49982855 1.0386353 5.3472867 0.95792973 -3.54225 -7.3785896 0.5265689 -1.2855108 3.633192 1.9780629 -0.088401794 -4.8195415 2.445871 4.666588 3.2167635 1.8677223 0.4644765 6.202378 0.50508666 -2.655015 -4.6992927 1.4025974 0.27933002 0.61335504 2.557582	Vomifoliol is a fenchane monoterpenoid that is 3,5,5-trimethylcyclohex-2-en-1-one substituted by a hydroxy and a (1E)-3-hydroxybut-1-en-1-yl group at position 4. It has a role as a plant metabolite.
101394491	-2.7927535 9.420207 1.213438 -0.51653683 0.97803825 -26.477127 -7.6958823 0.18566814 12.365658 5.7174845 5.916138 -12.556204 -9.91247 19.27134 10.507015 1.1408218 9.767706 -5.5658417 -33.486748 16.856245 -6.9796686 -19.385857 -16.63962 -9.745693 -12.130133 3.3265982 -3.211634 17.247492 3.8937714 -5.5937843 9.976403 -4.9103456 10.418068 12.011334 18.850851 0.5437264 -3.9336636 12.940217 -2.395406 -8.007389 -17.961012 7.1542406 0.34119496 -1.01225 3.3482137 -9.501916 9.271798 -2.0852704 -1.2518512 25.22035 12.741865 -8.809276 15.377165 3.1650817 14.618478 3.975892 -11.72997 7.7052016 -7.0666556 -0.8591173 3.32003 -11.538556 -6.580725 12.233768 -3.5043516 -5.415616 8.229279 6.1994495 0.8875461 -8.394245 0.1638558 2.2047896 -4.1553435 5.8716073 2.776269 -8.464289 -23.988802 25.101694 7.854644 3.6590934 -6.7255187 -9.904955 -0.8634309 2.0184798 3.947591 -6.428008 9.603824 -5.0679827 20.821346 -9.887885 -2.0041633 -7.144408 -2.5423172 -0.72296906 -6.664322 -2.6323748 7.810356 2.7762308 -2.4854217 -5.021422 9.309653 -11.492736 -21.316404 -5.1807795 18.93608 9.310466 -1.3780484 -5.3573604 5.377381 6.270379 -9.483992 5.1681385 3.929674 -2.2101946 26.638073 -14.718515 -7.432622 3.8512633 16.39255 12.10982 12.8967285 4.6806903 -14.175828 -4.208976 15.3513975 -31.170172 20.62297 16.65418 -17.138054 10.166442 -2.029902 4.996744 -18.19416 13.318764 30.639393 13.197075 9.224415 -6.0416374 14.823028 19.947924 -6.8017516 0.5012918 5.1017947 8.371948 23.925108 -12.03947 -6.8652706 13.808697 -20.940683 1.5668163 12.5923195 0.48741233 -18.615679 3.902122 -1.694346 8.885219 23.490915 5.7071114 16.518309 -12.057414 -21.573668 0.12660441 -7.773144 -6.023606 10.343342 -4.0543237 35.0313 11.156134 -10.25076 -7.312597 6.2095313 12.041203 14.589552 -6.5574007 -3.160847 0.47148195 13.348079 13.948403 -6.724197 6.286303 -11.357864 3.6512418 -21.579231 -4.4667597 6.499251 -2.4271567 3.726648 -9.295335 4.008415 0.10506407 10.972639 -0.029616714 2.5556238 9.27601 -4.589167 5.793619 7.208692 -0.78470534 2.1131094 1.5886647 4.7842493 -5.209671 7.7156425 17.615665 9.632534 -1.1614319 -5.069608 -2.3797753 0.96678185 9.734816 2.0527263 -2.0936198 -6.570774 -10.339268 -0.9088113 13.161533 2.6562135 0.9529214 -1.7092746 -8.916082 5.916076 -13.399833 -9.050464 4.4147983 -6.1221075 -14.178195 -4.534535 -1.4297882 5.9585958 -1.4215045 5.299736 6.4336033 10.016309 3.2851524 -3.1389537 2.1809926 5.8740706 6.0005546 -15.7075615 -8.543119 -3.650611 -14.281379 -10.911723 1.7046335 10.548437 -0.7607326 5.6918573 -4.7188363 -8.409457 -4.3737965 6.8817763 11.805103 0.13623148 8.9136915 0.60019755 9.774453 5.2278957 -21.412203 -9.3001995 -3.0117006 -10.501248 -9.842217 -0.23902658 3.27929 -9.258131 -6.2961273 0.8639529 3.685476 7.774275 6.088881 1.462626 -5.3171453 1.4125799 8.013778 27.517162 8.246466 3.7144492 -1.3769027 3.2906187 5.9615993 -12.053325 -9.716682 -4.752578 10.567114 13.424396 -15.271294 -7.502906 -9.207611 19.992117 4.33633 2.0013726 -4.447097 26.055061 -4.1889973 9.31182 -19.901743 -1.0044928 -10.160172 7.1562657 10.504066	Sesaminol 2-O-beta-D-gentiobioside is a disaccharide derivative that is sesaminol in which the hydroxy group at position 5 has been substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group. It is a metabolite found in sesame seeds. It has a role as a plant metabolite. It is a gentiobioside, a disaccharide derivative, a furofuran and a member of benzodioxoles. It derives from a sesaminol.
91858985	-1.8780286 5.864353 2.8027716 0.3730064 0.6018833 -16.005062 1.673121 -1.43091 10.0709305 2.7145362 -1.6220816 -4.2347937 -8.125365 7.3499227 3.8947644 -0.37589586 4.611859 -6.3524537 -19.995186 8.351585 -4.474528 -12.841497 -7.9219136 -3.4293945 -7.9486194 2.7586029 0.8886874 4.1801987 2.064804 -4.9909587 1.5103738 -0.5208837 2.6314714 6.9414315 14.29418 -0.039859876 -3.5138028 7.2145557 1.3546416 0.04807014 -9.573426 2.6032686 -1.4943448 0.885987 -2.3163092 -0.035662442 -0.43547037 4.130833 -0.26385427 16.390244 5.109498 -2.0134497 7.466268 -0.9179684 12.22595 1.336549 -3.4301875 7.3659153 -2.3120117 -0.45249003 3.287429 -5.8276114 0.5286609 4.409051 -4.450267 -0.3492637 2.7251127 4.260938 -1.5105336 -7.153248 0.94594073 3.5046027 -7.4222546 3.9825165 1.2490478 -4.7865634 -12.361437 9.139301 -1.1823732 1.9671204 -7.034992 -5.783537 -3.5132966 2.1813655 3.2852964 -1.3364367 7.306607 1.0307574 5.110227 -3.192439 -1.326883 -1.1966021 -0.19650444 1.7586406 -0.79393995 -3.0272129 6.861545 2.8667717 0.8783556 -3.277528 6.894444 -1.2234595 -10.230634 -0.036597557 8.834905 3.6638103 -0.029892296 1.8438518 1.1954023 2.5453165 -5.8466625 4.650973 3.893086 -2.1249192 11.211451 -7.735143 -2.7898023 3.7221603 8.357834 5.2073317 7.252753 1.8653493 -8.785062 -3.4376342 3.5008593 -15.077283 11.8948345 5.849044 -10.791126 6.360143 -0.76093024 3.0991194 -8.695426 11.049928 17.226084 3.5670874 4.7294397 -2.4398284 10.683091 10.657598 -5.6721616 0.4493 2.8511267 2.0125213 16.248234 -3.7445447 -6.8446603 11.450757 -9.950245 1.5421739 7.7405906 2.685029 -7.5112076 3.0690148 -0.81994677 4.6766706 13.862985 6.2185435 14.096179 -4.5492992 -13.176399 2.145741 -5.456145 -0.5480563 4.0458307 -1.6057928 21.864447 5.9011965 -7.0378485 -0.521821 6.8461256 9.248326 5.441975 -1.369739 -2.0378957 1.6553771 8.329123 8.416758 -1.9545913 0.20321551 -8.882037 1.2100701 -8.439296 -0.47815773 0.7800101 -3.6665978 2.8000448 -6.534121 1.5388203 -1.5770358 5.398076 4.3444133 2.086072 4.857385 1.5035332 5.5851593 1.014825 1.1283069 1.6031129 1.0159105 0.9163455 -0.65278596 4.243256 9.674835 3.8966098 -0.4557137 -2.4917033 0.31499448 0.018285558 5.8148084 2.4036722 -1.4940944 -6.3980856 -2.7085285 -4.53747 6.4521327 -0.9557473 1.0528836 3.3337426 -5.676528 -1.6418087 -2.2444715 0.19832847 7.0575743 -2.539753 -8.135379 -7.644591 0.9551367 4.4400544 1.7462113 1.1128016 1.6065983 2.7735841 2.2941306 -2.9904823 0.2997536 8.903741 -0.1551632 -9.853929 -5.014752 -4.1089 -2.471636 -2.4191601 -0.27530602 7.3099356 2.2113354 1.2585849 -5.639205 -1.3190552 -2.9143257 2.5980134 2.824777 -5.3645473 5.826988 6.03319 7.756448 0.0012181103 -11.259869 -5.540495 3.8178048 -6.8595448 -3.0661774 1.4600071 0.1091378 1.1344346 -2.4293709 6.109978 2.5483112 6.4375286 -0.102439225 0.33675045 0.23344824 0.32592008 0.069133475 11.107504 11.345211 -0.6452916 -4.989713 5.2289667 4.8487215 0.7388443 -3.2961025 1.4511529 0.0510315 6.878311 -6.4507766 -5.0045896 -4.511763 9.247375 3.424759 1.7570884 -4.762217 13.741464 -1.276965 2.5250323 -10.634467 -1.3401042 -3.487356 5.3860607 2.9896762	Alpha-L-Fucp-(1->6)-D-Galp is a glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-L-fucose and a D-galactopyranose.
5357331	-5.8092637 1.7354722 -0.3499241 -1.9294894 -3.2723708 -9.135971 -8.622806 -6.826503 0.38615102 0.04659131 18.451744 -14.038544 1.2466704 24.20553 10.609146 1.0707108 8.080145 -0.97822034 -19.643969 14.007062 0.5875994 -5.8162017 3.8416145 -6.979913 -6.720146 -3.152605 -1.2220669 17.105263 -2.0361457 -1.1367365 7.1296635 -3.295992 6.2591 8.816065 5.592686 7.8454723 0.31109515 2.9210663 3.732855 -3.853033 2.06803 7.442582 -7.3935156 -12.131022 8.89024 -12.195118 8.343876 -13.126801 7.952355 6.2060933 8.056221 -6.500457 4.7657332 7.0569353 1.6639068 4.859296 -5.9455953 -2.187464 -7.189662 -6.568868 -5.9923835 -3.5614374 -7.2210407 11.498072 1.2664547 -9.185995 3.6167867 0.52348596 3.5876532 5.7233567 4.106595 -1.9907297 -4.0100484 3.1676977 -3.7570972 -3.775347 -15.443242 18.315075 11.16819 14.053235 -5.6487103 -8.029723 -3.3625736 0.67299455 4.761763 -2.5922914 -10.1871805 -8.273677 18.761326 -2.590469 -7.5752373 -3.7065585 6.717074 0.8510276 6.251215 5.312654 6.159007 0.6956588 1.7961284 -1.700708 4.70755 -13.800332 -8.9745655 -6.297939 -1.0021327 8.2790785 0.902939 -14.590482 4.6697617 3.0778863 -4.4873495 -2.892351 -11.709567 -1.9147365 8.3891735 -2.3960023 0.64782816 1.8011968 1.860581 3.1159065 9.172335 0.23845914 -0.5908034 0.58931404 10.449164 -15.003435 12.024721 3.7346077 -12.926568 4.6324635 4.316469 0.79743636 -15.371346 6.1739197 13.4107 5.7631984 0.3886698 0.12057346 7.131527 10.36984 -7.4626865 -1.8177124 -8.746722 2.8118758 11.927376 -14.670614 -3.6403153 0.9740108 -5.0450225 3.045243 6.3078494 -0.8170835 -18.701122 6.6727157 -3.5450304 7.7596493 8.680963 1.0897663 7.3877845 -10.562829 -13.774122 2.7334526 -1.3793881 -3.0569518 16.362152 -6.289144 12.895277 15.678216 -6.626481 -2.7691522 7.0761 7.065852 5.2671204 -0.96253026 3.1949 -2.2950034 7.3160825 7.342305 -6.5340767 -1.2731041 5.3068743 -0.23413157 -7.877243 -6.33334 6.5694146 -7.506504 -10.9116335 5.5159926 1.3504777 3.7050037 -0.3294218 -1.2059367 5.150263 -2.3351173 -2.028902 0.945135 4.024358 -9.247317 2.7556245 -0.60890394 4.431125 -2.124599 4.9320927 4.2460113 0.6275322 -2.2810953 -3.665475 -0.13610464 5.0565963 3.7166233 -5.9838285 4.624005 0.63932186 -3.616481 5.3885016 1.5806495 -0.05299844 8.068119 1.6383151 -0.11124292 7.278368 -7.202696 -7.057334 3.1049764 -9.842209 -3.1819015 10.995601 -1.4928396 1.3940247 -3.5757027 6.7957544 13.700844 -2.641522 -6.504369 0.47654185 1.376607 -3.3323207 -1.9415869 -3.845504 -2.627673 -1.0164673 -3.0486157 -0.80293393 -4.4409266 4.292384 0.9992157 4.1164455 -0.9161124 -1.365295 0.9609643 -5.676826 5.073228 10.139501 -1.4773403 -3.9360678 -4.2282834 0.21022733 -8.018628 3.2715733 -5.0039835 -3.9206212 -9.360218 -6.3425665 4.3095183 -4.7706633 1.9993242 -2.8479636 3.0581193 -0.48795262 4.444911 4.034489 -7.8954873 3.8676412 10.557346 10.343851 -2.2451496 8.207153 6.821053 7.4809074 -2.4993577 -17.138584 -4.4666834 -16.002857 10.734851 9.829078 -5.1161013 9.597266 1.5814767 5.454311 -1.5157813 2.7506754 1.5981269 11.72251 -5.8370314 2.6545417 -5.0544133 -3.9937315 -0.5517019 3.6132364 11.277999	1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6-tetramethoxyphenyl)-2-propen-1-one is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 2' and methoxy groups at positions 2, 3, 4, 6, 3', 4', 5' and 6'. It is a member of chalcones, a member of methoxybenzenes and a member of phenols. It derives from a trans-chalcone.
12444741	-4.1122603 3.9686134 1.141261 -1.9737248 -1.4942704 -6.0968685 -5.4144015 -1.4515618 -2.0349202 0.8392992 6.433758 -6.607993 -0.40371114 7.7113876 3.0514038 0.51589805 0.25474146 -0.35174644 -9.771695 5.522584 -2.950423 -2.5552404 0.63183 -4.6292105 -1.9030427 0.5709733 -1.094571 5.794253 -1.17385 -2.9589472 2.7376828 -3.0681114 1.1118894 3.4576023 1.8987744 4.0635657 -1.0898206 2.9574745 -1.1197965 -0.37851676 -1.9356335 1.8391091 -1.5945811 -3.8075597 0.7338688 -3.859876 3.673192 -1.7201631 0.40860832 4.7703676 4.715825 -0.9742813 2.3025174 1.4704341 0.668427 0.46618542 0.087117285 0.12862505 -2.928431 -2.1951976 -2.7526755 -2.5874152 -0.073396 5.072349 0.22787291 -2.3910983 2.0427325 -0.46950752 -0.58477277 1.735341 0.56162024 2.721464 -0.80867493 1.639212 -2.1705573 -0.28460634 -4.745161 6.5642986 3.664543 4.973988 -1.7115322 -3.6418257 0.1957162 0.29392374 1.9008598 -2.7731314 0.5242331 -1.0683255 8.790839 -0.81951076 -2.0514526 -4.640228 0.64392525 0.63877714 3.0583043 3.7183928 0.9079792 1.2130417 -2.1238947 -0.39186075 1.3494565 -3.1982758 -4.651496 -4.12206 1.9099076 0.8023896 -1.291431 -1.8947909 1.3720058 1.5512731 -2.4754117 -3.7884097 -4.392041 -1.6285105 5.4582734 -1.937958 -0.49786162 1.6020795 1.051497 1.9856966 2.4785602 1.2942176 -4.284434 0.17681786 4.1663485 -5.475364 4.4300594 5.3677435 -3.6967235 1.2765237 2.2839203 1.7787127 -5.854726 1.8663183 5.995368 1.238947 -1.754514 -1.2169042 4.87589 2.409981 -4.2845426 -0.6110512 -0.76962906 2.0831816 7.834475 -6.612186 -0.96602565 1.525285 -2.991205 2.677049 4.029476 -1.2524052 -9.3840275 2.5718434 -0.25011212 3.1009743 4.6569715 1.5590572 3.7867632 -4.7887692 -3.860606 -0.46975976 -1.8109578 -2.1500168 5.4789834 -1.3289646 7.475055 2.9286063 -1.5603621 0.42767066 1.5075943 2.7226508 3.0550065 -1.9490043 0.6399046 -0.49513653 5.6268444 4.3994837 -4.483709 -2.7039716 1.0486313 -0.88393205 -4.7868786 -0.32357413 3.5915608 -1.1758854 -2.4939802 1.8142294 2.0784419 1.7687725 1.7683399 0.30292124 0.81939 -1.6267787 -1.1812592 1.1620337 2.336172 -0.95030767 0.3984573 -0.7722369 2.2692745 -1.0400578 3.4098988 2.4558601 3.258092 -0.20044088 -2.4028049 -0.43411046 2.7396908 2.1567001 0.9087349 1.7499547 -0.14904594 0.29903328 1.0685506 2.0831673 -1.8049695 3.94959 1.9663875 -2.2243822 2.7568262 -3.9784908 -2.0773869 1.4959631 -6.041599 -1.506072 2.7908068 0.5196265 -1.4608115 -0.078583926 2.1791117 6.1707296 -0.6576873 -2.0541213 0.913038 -1.037121 -0.66775936 1.1407595 -2.621935 -1.4511656 -0.006138347 -2.4734688 0.0131263435 -1.5314927 3.5285044 0.11087093 -0.23162147 -0.9689397 -2.3514078 2.0373828 1.1151217 3.624661 3.5004795 1.4497387 -1.6833677 -1.7487998 1.0759532 -3.4455829 -0.20939693 -0.9367099 -1.2472806 -3.5729685 -1.684765 2.3617082 -2.1381161 0.37250686 -0.6720481 0.7498774 1.9618219 0.5067246 2.065121 -2.5310588 -1.9724518 2.3684428 8.329733 0.7453659 1.6675818 0.845941 2.2247396 0.18803701 -5.400348 -2.8960989 -4.36949 4.558773 6.635932 -2.0699987 2.0294173 0.8655603 4.9879503 -0.48431984 1.6087873 0.08406533 7.2885094 -5.313964 1.0755473 -4.607425 -2.6799097 -0.638885 2.1648521 4.5075603	Veratryl glycerol is a trial that is glycerol substituted by a 3,4-dimethoxyphenyl group at position 1. It is a dimethoxybenzene and a triol. It derives from a glycerol.
11212525	2.1166613 6.6327 -1.7169921 -5.329485 -3.7121482 -9.700367 -6.8154707 0.76222265 -3.250955 5.7691407 9.943428 -7.9814086 3.4701786 10.450611 3.8685765 -2.1400645 6.189647 -1.1372491 -13.696735 7.5874662 -5.1801963 -5.384093 -3.008497 -8.933545 -8.023 -1.8952105 3.403973 17.814013 -3.3519027 -5.054739 1.3869618 -0.7869084 0.07367171 6.8338733 11.916524 3.7517824 1.2021337 5.1082697 -1.1855903 0.3208315 -0.85036385 4.1533766 1.6984699 -4.758325 -2.5189273 -5.0149055 4.4408717 -3.169979 0.11579819 5.81976 9.477293 -2.618308 3.9642944 2.598534 2.4466915 -0.20901063 -4.080966 -0.54618263 -3.6744084 -2.8622186 0.15814261 -3.8316805 -1.6081765 11.139281 -3.8272176 2.121509 2.8605707 0.8773803 5.6268 -4.024685 0.37383446 4.822444 -8.195774 2.1478715 -2.3473709 -3.3527498 -12.543763 11.793118 5.9080324 8.488764 -5.214652 -3.080295 -0.49074787 4.5505986 2.0328786 -6.0365553 -1.7262169 -5.097625 12.749748 -5.347357 -1.9542688 -2.600699 3.527687 2.9447381 -1.0641575 0.21486028 2.4821296 -1.26315 -3.2338667 -2.0231698 3.405599 -5.1054387 -8.17777 -2.6344953 2.4083304 5.357273 -2.629355 -8.831812 0.09680776 6.025083 -4.8144226 -2.5810792 -7.37739 -2.9566448 5.4605665 -5.0763383 0.59181285 7.0780864 5.0941625 7.341637 5.2517195 0.5867254 0.43765792 -0.7130674 7.1863894 -16.057482 12.03319 7.9739237 -5.839973 4.9101954 7.4429083 -0.9259144 -12.346963 6.1549454 8.705143 1.8907468 0.6384616 -0.99709845 8.933393 8.723233 -3.4421597 0.86294305 -2.5025089 4.020504 9.747047 -13.911292 -3.9253557 6.2534842 -7.4991536 0.8917858 1.7616094 -2.145616 -11.916017 5.2400684 2.4537182 -0.12747687 4.1694484 5.0512295 10.369386 -7.7034645 -12.032274 2.539356 -1.7772377 -4.6020603 3.6178365 -3.0788758 11.464971 9.698305 -8.188892 -2.3450434 1.4572777 8.549115 3.021996 3.010349 -1.8946251 -3.6895816 6.349741 6.3844805 -6.4066477 -2.992546 4.049225 1.1411991 -8.158372 -1.5692562 4.8737254 -1.3515017 -6.546344 -0.53423935 0.5340552 2.5687249 5.61055 4.534715 4.1645947 -3.0620816 1.549814 1.7056165 7.9946756 -0.9426237 3.191545 4.746705 1.8323144 -2.3419693 3.7398715 6.703026 2.9329898 1.1790419 2.1715178 -1.743048 6.091285 3.647466 -1.9634426 1.1287423 0.24819832 -5.3058167 2.6235578 1.8874182 0.24503064 -1.3196741 1.6788924 -2.8367214 2.4088452 -1.5228039 -7.9012356 1.9164305 -7.2448235 1.0135398 -1.3005803 1.732049 -0.67571247 2.9651134 3.9142797 7.2665124 0.9583919 -4.435589 0.60003924 0.23283064 0.73526865 -2.5373414 -4.945254 -5.336237 -4.1638465 -0.7426069 0.727936 -1.3406543 -0.62839824 0.9399574 -1.1781492 0.10377501 -5.6145997 0.5978015 2.0111701 3.0847247 2.032008 1.8531703 -1.0452197 1.1229625 4.3585906 -6.015321 -0.96394706 -1.2842968 -3.7769442 -5.0541754 -7.283158 -1.0929859 -4.694902 1.9875859 1.9878724 1.9175067 3.4715705 1.1439242 -1.078624 -6.1453166 0.3354658 5.0381417 7.148739 -0.7003054 2.2537036 3.1788685 3.4114316 -1.8922157 -12.809424 -0.5719238 -6.5458627 6.423215 3.6150725 -3.7825563 0.35671163 -2.7659626 6.1684265 3.5964546 3.0451732 0.428698 10.35398 -2.4018242 -0.20217897 -9.047887 -0.2966715 -0.7828076 1.598494 6.7448263	(1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexyl (2E)-3-(4-methoxyphenyl)acrylate is an enoate ester obtained by formal condensation of the hydroxy function of (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanol with the carboxy group of 4-methoxycinnamic acid. It has a role as an angiogenesis inhibitor. It is an enoate ester and an aldehyde. It derives from a fumagalone, a (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde and a 4-methoxycinnamic acid.
23815394	-3.8353972 3.6619306 -0.46376395 -2.2660325 1.1919907 -9.263638 -7.1007013 -0.41530073 -1.3388996 3.9197967 8.123192 -9.39364 0.14194174 12.991128 7.1173234 2.264188 4.9474363 0.49925473 -13.183671 7.4287386 -4.0277486 -4.9948783 -1.490387 -8.1213 -1.2021972 1.353189 -1.6976713 11.941669 -1.61624 -1.364173 4.1901855 -3.382266 4.558737 4.9727454 2.9536638 2.6375275 -0.4945274 3.642345 -1.5114352 -2.606006 -4.3676443 2.9777153 0.56595886 -5.2532415 1.819896 -8.046088 8.046949 -3.8869526 1.9239495 9.402762 6.1347113 -3.4515758 4.9752636 2.96527 0.6808954 0.97807217 -5.7318754 -1.2912006 -4.4500017 -2.0971434 -4.1841826 -3.6376972 -3.7116208 6.015262 1.5232372 -5.789967 1.8831089 0.69423735 1.0583565 0.8630262 0.6110401 1.167619 -0.86551917 2.5220115 -0.30050105 -4.417147 -9.081892 11.755934 7.09932 5.272603 0.384201 -5.0267625 -0.18477799 -1.0092963 1.1002774 -2.157386 0.2747158 -4.2982044 12.614124 -4.7255588 -1.0060675 -5.10203 1.4501265 -0.90901506 0.78613394 2.18384 1.458626 1.1298337 -3.544633 -2.0899923 1.764908 -7.0217032 -9.180517 -3.2283835 7.52428 4.168702 -0.261468 -7.0902767 3.3782978 3.0943034 -4.902308 -2.5533345 -4.305167 -1.964906 11.65056 -5.533819 1.6808006 0.117908135 3.1238508 4.9572425 5.496753 1.9225962 -6.5882807 -1.1778392 9.960175 -12.608854 7.468179 7.628694 -5.7365465 3.6820335 2.5230923 1.2118968 -9.736432 2.5341263 10.638085 6.5542035 0.96181804 -2.3473892 6.618255 7.713192 -4.8425565 -0.9374902 -0.40365076 4.3995457 11.266506 -8.691113 -1.7624781 3.562604 -8.848664 3.6765676 8.263781 -2.4779859 -14.258687 2.563148 -2.9393928 4.759824 9.208366 2.0324514 4.756682 -8.077349 -8.050943 -0.5118752 -3.2963378 -3.9492552 8.425276 -3.0285594 13.458268 6.63436 -4.588694 -3.8642862 1.7500584 3.5213141 6.788851 -2.795166 1.990386 -3.0778263 5.182505 4.495071 -7.0063367 1.6768191 3.091904 -0.5882307 -9.416088 -3.7240434 5.8383203 -3.0631845 -2.706569 0.35995477 0.5154089 2.0401337 4.408152 -1.815331 1.7834313 0.44400814 -5.9328074 2.1415286 3.4596794 -1.9904594 1.07892 -0.5189137 2.7249053 -6.2081466 4.2906866 5.827133 2.6250386 -0.8872671 -2.1965053 -1.4555821 3.3441498 4.079126 -1.8569267 3.2085752 -0.08432178 -4.223979 2.4010186 2.4827716 -0.9010804 3.9128928 0.4246181 -5.1163273 5.398317 -9.432741 -6.4681826 1.5657389 -7.49924 -3.7319403 4.7637463 -1.2077585 -0.9324345 -4.1763215 4.2900095 8.259868 1.1364286 -1.597848 -3.0926847 0.7523957 -1.5078607 2.208157 -3.0262022 -2.002721 -0.0066815913 -5.301568 -3.4927409 -0.093185276 3.2098935 -1.442079 2.0815084 -0.59367216 -2.539597 1.6965092 1.9543284 6.9864883 2.641752 1.4926871 -2.9972014 -0.085722685 2.4462214 -9.4108 -2.0468142 -3.7158935 -3.1939502 -6.3105187 -4.420055 2.6549368 -7.0335917 -1.4546591 -1.710851 1.1216743 1.3812513 4.8049073 1.7074035 -4.2260003 -0.182701 7.464947 12.107215 -1.4763536 4.69106 3.8897038 2.6115637 1.0504144 -10.163579 -7.3502083 -7.7104363 6.6844783 7.992214 -7.1273355 2.6970754 -1.822082 9.169794 0.52907455 0.5145792 -0.57503945 11.222817 -2.9234052 3.5183399 -7.1155066 1.3705015 -4.085895 2.707344 6.890903	(-)-lariciresinol is a lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2R,3S,4S-diastereomer). It is a lignan, a member of oxolanes and a member of phenols. It is an enantiomer of a (+)-lariciresinol.
14985	4.35361 2.0874176 -3.8033695 -8.712781 -3.7412345 -2.2319515 -0.9160706 5.654892 -1.1779208 1.541645 5.5339227 -14.096596 1.4778703 12.471516 1.7109114 -4.2616224 5.753063 -1.8088143 -10.561719 1.4875156 -7.063262 -7.60584 -2.9277754 -8.213001 -4.285887 2.7340138 0.8881844 17.103718 -5.843014 -6.2000136 1.982253 -2.858793 -0.24510735 9.135136 9.581172 7.6103106 -2.8165934 6.1910915 -4.1871653 1.6077749 1.0236647 -4.7848597 1.8013966 -10.997236 -6.7757797 -1.9330713 3.440922 0.054000787 4.1912284 9.168929 4.617086 -2.4481652 4.1228366 7.3269815 1.9162476 0.1492219 0.19397059 -2.1942463 -0.540615 -2.6877847 -0.38171348 -11.320567 1.9847665 12.47955 -0.1762867 0.17417836 2.8279557 5.3355823 0.47758603 -1.2458876 -0.056720987 -0.10585648 -8.326879 -1.1003067 -1.5119851 -3.1587882 -3.4028647 11.636678 8.270771 8.264267 -4.3204036 -0.034987777 -0.17391394 7.66458 2.3641346 -4.920503 3.4099011 -2.900993 15.705915 -5.469805 -1.6173235 0.3367826 1.553527 -3.0384996 0.040861636 7.6704283 -0.79531336 5.031112 -2.276972 4.5176406 2.034778 -6.902532 -7.172636 -2.0916977 -1.7587672 4.696336 -2.6471028 -2.0561523 0.7348044 4.523715 -6.617602 1.4381193 -7.1706743 -2.3686767 2.3835597 -3.911572 1.2612569 0.4233401 4.3908496 12.677499 7.911486 5.6440587 -4.4761276 -0.070582286 4.2628508 -13.805481 10.944853 6.6318436 -3.414665 5.0900645 11.153758 -3.5610952 -11.239273 2.0631611 7.9981565 0.47331214 -0.33231115 4.530383 14.274538 4.988786 -8.554389 -1.667932 -4.759281 6.711425 5.696955 -14.826573 -5.213369 5.2336445 -7.9322343 0.14009584 -1.2467593 -3.8460643 -16.734394 6.8617992 -0.31392673 -3.1082408 4.3974695 8.071355 7.2659297 -4.9124174 -6.209182 2.963297 -3.7267413 -10.366412 1.1992012 -0.029879734 6.877779 9.765347 -3.9270525 -0.8100205 -0.80222285 9.98775 -0.75705326 1.2442107 -4.9621 -5.771798 6.608405 7.8646703 -10.188749 -9.346955 4.212608 0.95719737 -6.3770657 -0.11201416 6.552736 2.351288 -6.675741 6.000958 3.9917479 9.844112 5.825655 10.960924 -2.579951 -4.9287057 -0.4857813 -2.9869635 1.5307765 -0.7445744 3.1662242 1.0836389 -1.837928 -0.71922356 4.899929 7.528132 -1.9044706 -2.7329435 2.5834088 -2.773622 5.273835 2.58705 -2.7609017 1.4119616 -1.5726454 -6.5935407 -0.25875375 -1.5009217 -0.17217523 2.1805203 5.2079844 -0.97898245 -0.5700783 -2.71465 -7.6354156 1.7734017 -13.152529 -1.6260389 1.0586855 -0.6550281 -1.6702058 2.8741667 4.4077697 5.65418 -1.1369177 -6.742687 5.1903744 -0.37454125 5.3390656 -0.51404655 -0.4789944 -3.9247227 -3.0338051 -0.23699978 -1.1053042 -1.4425488 0.7208214 1.6528213 1.5796764 0.34768876 -5.421861 0.24820407 2.6858134 2.502911 3.073938 1.572253 -2.0647557 -1.2964617 6.2792263 -3.6091318 -1.2280016 -3.1056533 -0.27347118 -3.2819524 -3.816855 2.4459846 -0.42861733 4.184307 2.4251263 -2.0177374 3.5989752 0.3345724 0.9819664 -5.7570195 1.3252611 7.1917324 7.149337 -1.3007474 2.7390265 6.702621 2.1423833 -5.4259443 -13.567369 -1.7868657 -6.260381 4.69393 7.8355536 -2.4300365 -4.454823 0.7053381 8.878298 3.0105908 6.897445 4.3788395 9.545942 -5.547984 -3.2205927 -13.74166 2.830748 0.58813727 0.3476539 4.706721	(+)-alpha-tocopherol is an alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils. It has a role as an antioxidant, a nutraceutical, a vitamin, an antiatherogenic agent, an EC 2.7.11.13 (protein kinase C) inhibitor, an anticoagulant, an immunomodulator, an antiviral agent, a micronutrient and an algal metabolite. It is an enantiomer of a (-)-alpha-tocopherol.
72193797	12.832297 26.152626 8.930703 -15.242654 6.0033097 -28.333406 -10.929951 18.616056 -5.6538696 20.798113 30.729616 -20.373041 4.293125 7.1011696 6.9768043 -14.845105 8.714109 8.028004 -41.950054 12.309394 -22.062487 -18.594584 -16.469149 -29.157354 -22.010769 15.457473 6.2212124 30.300482 -14.752779 -20.870743 -0.47941175 -8.359101 -1.6016653 19.917109 33.625732 16.518957 1.8631122 31.24879 -1.3681097 11.934873 -10.77757 -14.0416565 -6.2358427 -9.873888 -26.412863 4.4550824 6.4940934 1.7640911 -7.081876 11.718008 31.731827 5.4471493 21.859978 16.808512 21.279612 -14.652742 1.2025291 -1.4005495 -7.4780884 -16.529686 5.145256 -22.791033 6.8808064 27.86922 3.7394836 0.86522883 8.039109 0.54228324 10.870171 -9.716119 4.3443975 2.8622563 -23.794508 11.057611 -3.8658452 6.5324264 -20.830938 16.986198 11.084516 8.102605 -14.649777 -9.576832 1.8236425 19.820332 4.755737 -2.845012 11.318861 8.229165 28.859848 -18.801163 -0.6290713 5.0218863 16.670612 -1.2623718 -9.920223 -2.3279037 14.186442 -1.2080549 9.575198 11.294305 15.3054905 12.047409 -16.38443 -1.7992122 -13.099844 5.114916 2.18784 -0.92236805 14.421825 30.43541 -23.796822 -0.041888863 -24.665056 -8.136555 14.792188 1.8669881 -11.658393 8.4727335 22.55946 24.73492 36.754745 -1.3811681 -21.6328 0.33069742 21.758602 -46.057964 37.38832 31.17259 -6.309199 32.05405 25.188692 -11.688259 -21.368387 21.099117 32.730297 -3.8551943 13.843571 0.09670593 38.91869 18.39925 -5.29976 -4.9357214 7.5724225 21.046038 36.587017 -40.656525 -9.919673 38.72777 -31.545626 0.80695534 14.018216 -0.5473827 -31.778198 4.3815536 -9.75376 7.5716186 17.233538 30.470617 39.240665 -13.229321 -25.07053 9.498212 -22.39545 -17.596354 21.510763 -9.126649 27.867487 24.975485 -21.98703 6.9340763 8.414508 21.368578 8.547706 -3.4026146 0.26320267 -4.8263 37.058434 12.18276 -10.037102 -14.737107 1.9406451 2.8636954 -11.62957 -3.4392512 20.121443 4.3168583 -6.85603 -4.8637543 9.18299 9.115493 15.220287 26.437704 1.3636568 -4.549105 -4.460295 10.894781 8.410915 2.0318568 5.1862226 2.2078304 -11.382524 -8.819848 14.014434 16.845942 6.4643364 -4.8279057 3.8108964 -7.849047 15.45818 9.417026 -4.322142 5.2397 9.623255 -9.2716055 2.7653475 5.3148108 -4.837323 -0.013235986 20.905117 -5.858441 -7.3621025 3.7529836 -16.414886 11.348989 -37.066208 -3.9526644 -13.007742 -3.5590427 -5.1103735 6.3590784 2.459487 15.23424 -7.882193 -12.567422 3.8340726 1.3833815 30.868914 -8.027038 -10.333494 -9.330056 4.108267 -3.481772 1.888129 -10.377662 12.6941 6.743962 2.2642813 -6.585802 -8.408271 15.054739 22.908516 7.6495337 4.8677535 2.7284122 1.9478574 1.5206672 15.833499 -24.83937 -15.521758 -11.332995 3.5463471 -13.636219 -6.939014 -8.737376 11.015455 -2.1324008 12.42691 -2.6960526 20.106136 -9.173076 -7.292778 2.0172 13.617145 2.3280635 17.858482 21.266193 -2.5690386 -12.261975 11.525522 -3.1338573 -5.9497323 -1.3660681 -14.685037 0.9841869 22.308926 1.7858692 1.7529117 -12.457523 15.502161 5.794908 22.3297 3.653965 19.361517 -6.214378 9.963539 -18.152079 2.1732607 10.072979 7.134849 10.346357	(2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-) is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA.
50909860	1.9171407 7.441759 -1.7999475 -3.9970138 1.338733 -6.5893264 -9.061849 3.897315 -5.5718336 4.7673464 5.157928 -6.8377023 0.053586222 7.086728 2.1912625 -2.1060696 6.0047855 1.707976 -7.190497 4.6674 -4.947384 -1.2693933 -5.205965 -6.9753914 0.09664284 -0.26550525 -0.78128654 8.8733225 -4.2138963 -5.558191 -1.3398361 -0.5280063 1.3329393 3.865601 1.2461977 2.766793 2.9128187 4.3885922 -1.1491936 -0.1599691 -5.7429466 1.8820897 8.405827 -2.975394 -4.5847297 -1.5033379 6.300396 -4.068904 -3.6322632 1.3039328 6.6564994 0.21112868 1.3813081 1.1785885 -5.0280385 1.3077487 -3.0279477 -2.7964303 -4.236112 -0.6792068 3.026993 -2.3925683 -1.1873795 5.767991 -1.6951575 2.7606015 -2.157906 -0.99245274 0.02939963 2.9470627 -0.68093294 1.4272157 -3.0864978 0.08348669 -0.1289608 -1.9433954 0.109331995 9.270125 5.7690973 8.000942 -0.07526809 -5.403223 1.4847201 2.4711838 -0.5178524 -4.3897495 2.60698 -1.3299615 9.467138 -2.454202 0.50373447 -5.4967175 -2.6997123 1.5264957 -1.1780282 3.1917145 -3.1670322 -1.0522193 -8.768821 0.81003094 -2.326747 -4.1496453 -5.5663953 -2.262914 2.6169858 3.496273 0.23702037 -6.3368173 0.8587575 3.8842347 -3.1778111 -2.7378678 -4.064041 -2.2071779 9.868557 -4.685063 3.9695773 0.99270445 1.6089572 6.645867 -0.3058008 0.028004646 -7.1612926 -0.4209628 8.549378 -7.200393 5.492257 7.258845 2.2227514 3.267313 4.6980915 1.3121331 -10.090129 3.7436318 7.57157 2.8356755 -2.159053 -2.6151435 4.089317 3.588793 -2.8497226 1.0326461 3.0469506 3.9396307 8.924468 -6.5082793 -4.1689677 4.6667023 -5.658696 3.1328335 7.139801 -5.275694 -8.136761 0.80990285 -1.7317562 1.295148 3.4486842 2.082409 3.942207 -5.9112105 -1.8583639 -2.3488905 -6.7461705 -3.5764928 1.291383 -3.4602847 13.147323 3.8662758 -2.804494 -2.9935846 -0.27294815 -1.3228487 6.630305 -1.206333 2.8131802 -3.178113 5.0565553 0.5838734 -8.533082 -0.69501275 6.8936663 -0.21939406 -6.964674 -0.8639946 6.2162313 2.702977 -5.405368 2.8342142 -1.3987025 0.81694084 10.796206 -1.5534128 1.2067424 -3.8910549 -5.552896 -0.8388002 3.8509567 0.31380892 0.8894392 -0.42933264 0.111226484 -7.4571257 1.5712961 3.153621 2.6443005 2.2099292 3.754861 -2.834531 6.108603 4.8710303 -0.40295395 5.4621096 1.017593 0.44304308 6.382414 0.04415555 -2.95058 -0.65630794 -0.2068978 -1.0784166 4.705215 -9.703936 -7.937819 -3.7415333 -8.16307 -1.7680962 3.67371 -1.4282537 1.1833285 -0.61368823 1.1981255 6.8350425 2.515654 -1.8757839 -1.3978463 2.3557684 -1.2004428 0.9742819 0.66452587 -3.515101 0.58859766 -5.904298 -5.7053556 1.3189528 -3.8576207 -5.113889 2.7281077 1.2603929 -5.6975074 2.337054 5.030926 6.113186 4.6305947 -0.74568915 -4.048395 2.515495 4.2754707 -5.7650714 0.51723 -8.154266 -2.8281987 -1.7783297 -6.0860863 4.1355233 -5.3538074 -3.4616196 -2.0805027 -0.13277027 2.5583837 4.120058 0.23037596 0.34176216 -0.44367158 8.542528 11.20701 -4.382266 -0.5083244 3.4670331 -3.7994776 -1.4618807 -8.508615 -7.9665847 -4.7804875 4.543051 2.7298925 -3.9809773 3.3425648 -0.8582396 4.680195 -0.90938973 3.3392477 -0.921729 9.03066 -1.5195471 0.99974173 -6.901319 1.6104186 -1.3654296 1.0347857 5.2451005	N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid is a piperidinemonocarboxylic acid that is 4-phenylisonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It is an amino acid, a piperidinemonocarboxylic acid and a substituted aniline.
99478	0.07235758 2.6041834 -0.8977013 -2.1661603 -1.5089567 -4.0116715 -0.79064214 1.2814543 -0.085398294 0.7165699 2.0675611 -2.325031 0.33301353 -0.88156384 -1.1958928 -1.0604357 -0.31223828 -0.3127223 -5.0090423 1.3870466 -1.347173 -2.8060064 -1.2344098 -2.2620804 -1.4040055 -0.4891031 0.21427613 1.4646826 -1.2004409 -3.055754 0.43325981 -1.3672307 0.2665111 2.0870657 1.9273462 1.7188256 -0.9870793 2.452862 1.4186925 1.9015888 -0.9923067 2.1868262 -0.8544804 -2.0403752 -2.5157988 0.2516528 -0.61652136 1.5451697 -1.029767 2.380888 2.676842 0.42912585 0.02521079 1.7331762 2.0708132 -0.061848797 0.334734 -0.054977573 -0.44086376 -1.4697424 -0.60308945 -2.0401707 2.2726824 3.6189966 -2.9540374 2.3748405 2.5880938 0.24191254 0.8083067 1.5269299 1.1489725 2.133548 -3.1805341 0.029674634 -1.7324088 -0.6002619 -2.958133 1.3491375 0.52146995 2.8353212 -3.1192262 -1.522161 -0.63434714 2.4059908 1.8549647 -1.8604593 0.13388813 2.100929 3.0924034 -0.61266726 -0.8909203 -0.12385956 -0.38975546 2.079722 -0.85517967 0.78756213 1.9774702 -0.84153116 -0.39218593 -0.14245097 2.1226244 -0.00094955415 -1.3916538 -1.4767723 -1.7377597 -1.0677346 -0.84819365 -0.7545254 -0.8010271 0.9738642 -0.3552102 -1.5555382 -2.8572018 -0.22779034 1.1150681 -0.4887029 0.7118371 2.1756816 1.5252657 2.1953557 0.1698313 0.12768975 -1.7924807 -1.000963 0.5541565 -2.7685204 3.517715 3.8960423 -0.15146527 1.115961 2.8393314 0.8496808 -2.7276225 2.4453359 3.6890829 0.7433755 -0.81018776 1.1678004 5.981237 1.0202061 -0.87229085 -0.4068387 -0.79751205 1.7164755 4.796647 -5.6714797 -1.7072086 3.0671885 -1.9720325 0.58561337 0.9579677 0.08139014 -3.1199849 1.0774331 0.5647048 1.4392952 3.5288165 2.6924956 3.4528553 -1.3906363 -4.040196 0.33522245 -0.8281161 -2.6528618 0.4389422 -2.53214 5.29492 2.5839117 -2.8957367 0.90522593 1.260798 2.9261365 1.3787348 0.87501556 -0.75089705 -0.7970923 5.86728 3.50313 -2.9409177 -3.6841483 1.381043 -1.1119245 -3.9421268 0.35417467 1.8783723 1.7385678 -1.4385467 0.32156134 1.1457348 0.9563345 2.6716926 3.154167 2.0769837 -1.659581 -0.031142607 0.17156826 1.9115902 1.5046505 0.60706985 -0.57168514 -3.3956401 -0.60413814 0.27557987 2.0063252 -0.16151084 -0.38245857 1.7988434 0.6105763 1.6898167 1.6273913 0.23887925 -0.23884967 -0.0074241683 -0.86851066 1.2152263 1.5984198 -1.7686152 -0.5039153 3.5075552 0.9824162 -0.93934 2.162623 -2.6899729 2.4176934 -4.515865 0.5191241 -2.1136186 1.6880605 -2.2419813 2.0323474 0.95287603 2.988757 -2.0776532 -1.9625312 0.6607859 1.1973088 2.06427 -0.44907367 -1.7873746 -1.6889844 0.6875817 1.1161972 0.17504482 -0.11209695 0.29488188 -1.7673454 -0.29852992 -0.040423214 -1.140478 0.39803374 2.2199473 1.1822268 -0.9855945 0.61489034 -0.83549976 0.105484426 1.627102 -2.7388246 0.8498236 0.5653277 0.12623052 -2.441052 -0.00029920042 -1.1421597 0.53216463 0.23417495 1.2391173 0.82824254 1.8515824 -1.9475789 -1.3731816 -0.146887 1.6209385 2.5069578 2.4985862 0.90968525 -1.2122554 -1.2653803 0.029022664 -0.14260963 -2.6611478 -0.52942413 0.103817925 0.4166808 2.8558812 -1.2213597 1.288885 -0.135171 2.054301 0.39672428 4.847443 -1.1589485 3.2970517 -1.9014065 0.049152628 -3.7517688 -0.20231116 -0.20043188 2.0664086 1.8716345	O-acetyl-L-serine is an acetyl-L-serine where the acetyl group is attached to the side-chain oxygen. It is an intermediate in the biosynthesis of the amino acid cysteine in bacteria. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is an acetate ester and an acetyl-L-serine. It is a tautomer of an O-acetyl-L-serine zwitterion.
11768891	-0.17440888 2.208786 0.3345822 -0.3972462 -1.21423 -5.8300066 -1.0109606 -1.6356897 4.266089 1.7701902 -0.0038915873 -1.7241113 -3.2785301 4.925662 1.9079874 1.300678 2.9026525 -2.4648728 -8.32617 4.515197 -1.6535504 -5.051805 -3.451997 -1.2163357 -4.397993 0.21197182 -0.23059776 3.7925777 1.2329935 -1.2073948 2.3163188 -0.5814009 1.6878684 4.135072 6.708336 -0.29838958 -1.6530328 2.7404985 -0.72114146 -0.9616518 -4.7189784 2.2519794 -0.00036650896 0.48110402 0.059049636 -1.3565207 1.111339 0.7583643 -0.8062358 7.2965145 2.5853486 -2.517283 2.9031618 -0.08516085 4.010464 1.2617583 -1.2045813 3.732749 -1.5528445 -0.6390825 1.4696146 -3.4860551 -0.22551621 3.5609577 -1.5801702 -2.0978649 1.4110059 1.973164 0.19429268 -3.439865 -0.74992764 1.4423621 -2.7424395 1.5942366 1.4308906 -2.4580753 -5.7473454 5.091709 0.28540608 1.1294551 -3.4261339 -2.985735 -1.3368168 0.9707534 1.2350215 -1.7476104 2.286754 -0.89422023 3.6012037 -1.6776955 -0.43619972 -0.5843402 0.22162253 0.5717255 -1.1683207 -0.36613503 2.4935193 0.89415395 0.5839149 -2.3688145 3.021046 -1.2529296 -4.3563485 -0.92912126 4.5434914 2.246677 -0.69531024 -1.0494815 -0.030454215 1.8010087 -2.608837 1.0755497 1.4165788 -0.50368005 6.5314474 -3.6017916 -1.3123856 2.2327416 4.1013074 1.3810153 2.9361048 0.96768403 -3.5219302 -1.7256495 2.236405 -7.0941706 4.594355 2.6956692 -5.6070757 2.8069937 -1.0080205 1.5483918 -4.8553553 4.2991953 6.925554 1.7911214 2.9023697 -0.60364217 4.640801 5.234477 -2.2116454 0.37680066 0.33922645 0.37558872 5.793613 -2.3216925 -2.930449 5.204758 -4.2135305 0.7690284 2.4663124 1.342317 -2.9352415 1.4211233 -0.19476193 2.457445 6.1147723 2.8811402 6.0401115 -2.3814075 -6.6601696 -0.057153843 -2.1646717 -0.42803314 1.2356136 -1.1020652 9.267918 3.2343512 -3.959794 -0.8219262 3.5652397 4.383799 2.563002 -0.51132363 -0.9788786 0.3312687 3.7333603 4.061673 -1.5502042 0.2863748 -3.560523 0.40314028 -4.070554 0.08005147 1.0543346 -1.3651193 2.081123 -2.8326492 0.7542809 -0.29424438 2.0187418 1.4884694 1.4006782 1.5979872 0.37139955 2.804731 1.174959 0.039983332 1.2236705 0.5345619 0.5826051 0.7102644 2.2753308 4.9994435 2.088893 0.098693095 -0.31206506 0.534378 0.2574417 3.008506 0.80988795 -1.1411597 -3.1806827 -1.5844309 -1.8819137 2.9132216 0.36552304 0.51745 0.7748072 -2.3505073 0.41973767 -1.9249105 -0.5219415 3.294688 -0.6873868 -3.33912 -2.6015928 1.17124 1.4440676 -0.20188406 1.3083978 0.6111022 0.88238764 1.3817345 -0.57226074 0.7058342 2.8329988 0.5798328 -4.06904 -2.1919434 -1.8766911 -1.115342 -1.2786372 0.49020994 3.0411186 0.9017464 0.5566352 -1.1638452 -0.77600676 -1.820137 0.91322225 0.7957388 -1.9757781 2.1543121 1.9963522 3.249329 0.3963883 -5.004262 -1.7547406 1.7241831 -3.5649903 -1.1210313 0.1548529 0.31448358 0.22921458 -1.5878521 1.7170718 0.80187404 2.5645134 0.50650644 0.5567947 -0.68045866 -0.059361093 0.2833832 5.41105 3.725552 0.5422892 -2.0850282 1.2915189 2.2695615 -0.49264535 -1.3323231 -0.10567999 1.260191 2.6404104 -3.7504513 -2.3847315 -2.0423677 3.445306 0.8630384 0.6942687 -2.6201463 7.160337 -1.2347457 0.6878559 -5.684365 -0.8467978 -2.1762087 2.1348968 2.153216	Methyl beta-D-xylopyranoside is a methyl glycoside that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by a methyl group. It is a xylose derivative and a methyl glycoside. It derives from a beta-D-xylose.
71311724	3.5335312 12.02864 0.5320143 -12.978641 3.270719 -9.131004 -10.522516 11.780641 -8.531797 5.5922422 14.273568 -17.582802 2.3659332 5.2380404 0.03382325 -9.542396 1.1231608 9.350137 -22.353737 1.4910496 -11.974656 -6.8256793 1.4251232 -23.27556 -4.78533 9.655034 -2.0784135 19.551489 -11.872237 -11.22268 1.3435743 -7.3726816 1.2146534 12.30638 10.043838 11.841097 -5.9753017 23.446304 -2.5601058 8.09439 -4.853995 -9.744294 -1.774849 -10.784761 -14.529187 -3.4728239 4.1149306 1.4914875 0.43536714 14.077454 16.39465 4.9735603 10.976419 11.611309 6.973637 -10.428754 -0.35628176 -7.9526644 -3.6247983 -3.63753 -5.4342165 -17.22013 0.22311535 19.758698 7.6667395 1.556042 0.21956216 -2.3139741 6.9920387 1.4968584 1.2578783 -2.3046463 -8.748254 9.343443 -6.834009 0.53946567 -8.4446535 17.501904 8.626829 8.689234 -9.502049 -7.421477 3.195031 8.822387 1.9509245 -0.649328 5.2759933 6.4015903 26.414833 -12.751824 0.07329928 2.7910318 7.889126 -2.161004 1.8107399 -0.36705014 5.3637223 -1.9201195 7.449226 11.593881 6.024945 0.12775749 -11.806616 -4.841322 -11.630251 8.183281 4.72638 -3.4918609 6.1005793 15.779093 -10.972353 5.4206233 -17.454298 -3.1782167 7.929809 -2.7679875 -0.3323236 4.8964987 10.645834 18.65932 20.75215 3.6050956 -15.736843 -5.1215386 12.863716 -29.416462 18.894924 20.119356 1.5172817 12.43328 21.417564 -10.092994 -13.003469 10.08096 19.172815 2.028728 3.50486 2.6039505 22.319466 6.798023 -13.474395 -0.6752319 -3.3958185 11.418972 24.557524 -26.771637 -7.9654803 18.724695 -18.701624 2.9037597 12.16499 -0.4694716 -19.954483 4.6710157 -10.828068 6.1894007 13.354826 17.953928 23.599401 -9.066546 -17.279716 2.1768165 -13.40116 -14.607033 18.510057 -1.722418 17.067968 17.875786 -10.148752 10.237691 9.542712 13.260892 2.755394 -0.47330177 -2.2446942 -3.8967075 25.45026 7.737196 -20.883547 -17.877768 6.757663 0.64497465 -11.667218 0.17415544 12.592997 6.9939375 -8.097971 6.3406515 7.7961507 12.174651 9.51078 17.92689 -4.8918624 -1.1989015 -4.739298 -2.5232687 1.9303973 9.638772 5.4363995 0.9692912 -11.924244 -8.142555 5.4224496 9.32037 2.5601642 -8.471866 -0.39477137 -0.46427497 4.47056 4.9126496 -10.095632 3.1012986 10.474277 -11.117497 3.3134243 2.6428719 -10.744719 2.4073074 12.6386385 -6.0351176 -2.69162 -0.00014424324 -15.212923 4.5919337 -33.630478 3.6444385 1.0985847 -3.5274324 -7.0675197 5.132951 3.7296162 11.8181505 -5.7078996 -12.902071 -0.76982594 2.3323255 18.665552 2.0654786 -5.7950573 1.3280385 2.327546 -9.161353 1.6825675 -4.9612536 5.873251 2.0086358 9.607175 -2.59569 -8.833533 12.400706 9.431604 2.4552014 4.309956 -0.3547946 -2.09379 -4.467947 12.027113 -15.466958 -8.30252 -13.361536 4.138154 -11.344065 -4.4911313 -2.5057802 5.03672 0.30154434 -4.3285275 -8.8947525 10.33763 -1.0159109 -5.3326645 -7.2591166 5.760643 10.199513 13.113778 14.174555 -2.5333097 -5.5543847 12.000201 -5.599488 -13.1443205 -9.400322 -8.88822 1.9338596 17.269897 4.3276052 6.6058054 -4.854355 14.205002 6.8841267 12.801991 5.949265 16.62514 -4.612438 10.320372 -14.358064 7.883419 0.13020392 5.346437 10.9579735	Rac-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester is a racemate comprising equal amounts of (R)- and (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester. A fluorescent substrate used to study lipase activity in vitro. It has a role as a fluorescent probe. It contains a (R)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester and a (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester.
90659347	-0.09489027 4.8164535 -0.13426094 -4.667374 -0.76911205 -6.700652 -1.4261681 4.0839458 -6.168159 3.931689 5.9222913 -7.977263 2.2451255 -1.4949208 -1.0165286 -4.505707 -0.5078218 0.25748625 -9.821487 4.0211396 -6.6196914 -5.30993 -3.0535877 -8.419972 -3.177314 5.276402 3.6468618 5.857915 -4.517384 -7.7634764 -1.5543342 -3.9271998 -0.42238694 7.396981 5.451047 6.4519944 -1.9593289 7.596105 0.12776105 7.554829 -2.769938 -4.0195765 -0.17512546 -0.28668988 -9.144769 1.4395183 1.0060896 1.1391289 -3.0796342 5.081543 6.346189 2.5800116 3.0031545 4.794549 4.0070124 -1.6381803 3.161316 -0.24875033 -0.8663177 -3.7896655 -1.6697408 -7.1593337 5.1015487 8.693915 -2.6092477 2.8348458 2.8911564 1.0457598 0.059249572 -0.83886933 2.4583724 4.0092363 -5.581303 1.570503 -3.0967057 1.1604689 -3.271062 1.8117504 0.3311395 3.833379 -6.876251 -3.170535 0.13390055 6.187102 3.2417681 -3.6405985 0.90387446 2.7717018 5.8350534 -1.679262 -0.20448709 2.1429956 1.7557954 2.576346 -0.08878635 1.684243 0.7129967 -1.8941853 -1.0416276 1.9436424 4.3828053 3.304065 -3.9706018 -3.099679 -2.70319 -0.8008418 -1.7000213 2.4691105 -0.58418167 5.1017275 -4.566157 -2.6492283 -7.631313 -1.5734755 -0.377544 -0.9508914 -0.31746352 4.1974545 3.1946874 6.768249 4.1413465 1.7293797 -4.5825453 -0.68579876 2.2551944 -7.3982086 7.7401443 7.9716396 -2.166455 2.7607975 9.262986 -0.4719841 -4.4868293 4.2609415 5.90613 -3.245065 -0.60749227 0.73167425 12.080573 0.79437715 -1.8916677 -0.6236691 2.2894247 6.6192284 9.01099 -9.637615 -2.7396374 6.743889 -5.2092986 1.1668662 2.362749 -0.9522354 -6.861656 2.641476 -0.7556992 0.9916212 5.004447 6.286624 7.3887444 -3.053595 -8.472616 2.5713549 -2.4988315 -5.521559 3.5203156 -4.335397 8.221881 4.7707057 -3.6947713 2.5228631 -1.8527683 5.9657965 1.1029441 0.084799476 -1.3526894 -0.71425956 11.88701 5.758086 -7.0633836 -9.907752 3.5189676 -1.2661223 -5.470494 2.238123 6.2241974 3.8074543 -3.2191088 -0.842977 4.788502 4.704015 5.0398636 7.9266644 0.8440495 -3.9287813 -1.260457 2.8546994 3.0234275 3.4880087 3.243391 -1.730819 -4.241898 -1.8632383 2.9241004 2.9987838 1.3792838 -2.1076972 1.7898152 0.25977376 3.8515437 1.3610908 1.0176493 1.904305 2.9996312 -3.190157 2.8174195 1.3274864 -5.2491074 -0.7022104 5.1054993 -0.9768631 -1.6689091 4.925085 -3.2378838 4.544918 -10.774567 2.104186 -4.1815705 1.1755207 -6.6760235 5.120695 0.6250452 2.8133287 -4.956683 -3.999677 3.1738594 0.23509312 5.482004 -1.4512377 -2.8686445 -1.8807524 1.2510252 -0.983429 0.99208605 -2.145342 2.4600422 -1.21707 -0.5639087 -2.4820697 -5.300827 3.6439903 7.3248377 2.221582 -0.04702416 4.2022114 -0.89132446 -1.6739359 7.285755 -4.314124 -1.8045276 -1.0447149 2.549603 -5.9269857 -2.439527 -2.7888806 2.3346064 1.8801364 6.4311247 0.15111586 8.156155 -3.0776074 -2.9914796 -0.9032922 1.7775555 2.956766 5.9113507 2.5956671 -1.6950891 -0.55910766 1.6084015 -2.7835927 -5.634933 0.5258418 -1.1454684 1.7796639 7.992773 1.033119 -0.35765332 1.1663383 6.1886635 1.3223798 9.050619 -0.6039616 6.008209 -3.6199589 -0.032342754 -6.439712 1.1881144 1.7249305 4.7339053 3.0649505	S-(4-hydroxy-1-oxononan-3-yl)cysteinylglycine is a dipeptide that is cysteinylglycine in which the thiol hydrogen has been replaced by a 4-hydroxy-1-oxononan-3-yl group. It has a role as a Brassica napus metabolite. It is a dipeptide, a hydroxyaldehyde, an aliphatic sulfide and a secondary alcohol.
141213	0.7095953 1.301914 -1.5657344 0.11583261 -1.4886826 1.0738552 1.2043209 0.52262974 -0.5596861 0.807865 0.57333815 0.046804197 1.6662545 0.25046355 0.87894994 -1.0705622 -0.96988165 -0.57689524 -0.36608922 0.8159054 -0.7972138 0.22606833 -0.30403158 0.007942911 -2.124668 0.3383512 -1.018929 -0.46091533 0.9416411 -1.8284748 -0.70225096 0.7429638 0.99855065 1.8112634 1.3846357 -0.5105182 0.18318012 -0.73979443 1.291874 -1.1291714 -0.88610697 -0.291212 0.46941578 0.20228863 -0.92816937 0.5427195 2.1797512 -1.4288844 -0.544247 -1.2098453 0.45449173 -0.17634329 0.58144075 0.28930324 0.5811574 1.3222312 0.1278823 -1.4793936 -0.39071822 -0.5449334 0.072701395 -0.28278452 0.29018885 1.7381036 -1.7588868 0.3181131 -0.010409571 0.25835377 -0.3089832 -0.60063505 -0.6573553 1.5036492 -1.0764248 -1.5578715 -0.9428486 0.049472325 -1.969966 1.030521 0.2213605 0.884405 -0.051838372 -0.787534 1.2525386 1.5135596 -0.17638834 0.53791475 0.11236094 -0.43699884 1.6086003 -0.8802692 -1.6481974 -1.8861003 -0.30157027 0.051487453 -0.23417711 0.7518339 0.9353807 -1.4668713 0.10405364 -0.03469626 1.0975789 -1.8466803 -0.16244125 -0.9925707 0.9783819 -0.46728194 0.51813 -0.10496658 -0.95654356 1.600542 0.04069013 0.4263786 -1.3203517 -0.7375428 -0.7708023 0.6718414 0.45200518 -0.50166106 0.58780754 1.0416317 0.0051939487 -0.7712975 -1.2183657 0.28864965 0.65415835 -1.5539148 1.5481206 0.49317878 0.7096044 0.65047044 0.6444324 -0.93098783 -2.118812 0.4499575 1.2299564 -0.7308037 0.2990473 -1.4011382 0.65871704 0.31892356 -0.22755007 1.7426906 0.06942919 0.8936609 1.7962188 -0.42714277 -1.8099195 1.9257296 -0.7438209 0.6968986 1.0758257 -0.20457435 -0.33558452 0.44293362 -1.1323694 -0.49557602 0.74662703 0.9499512 -0.8056681 -2.4297678 1.2239169 -0.34526065 -2.121813 1.4791386 -0.5561981 -2.2417917 2.0100565 0.7605107 0.5784028 0.74518216 -0.78073573 -0.6113446 1.120366 0.643716 1.3324025 -0.36401325 0.20833129 -0.2962442 0.28504494 0.4692816 0.35182318 -0.55725366 0.12442213 -0.656151 0.4154815 0.5274308 -1.1188154 1.4547713 -0.31015912 -0.4832331 3.362852 0.92529166 0.35495326 -0.66401625 0.6534567 -0.62108 0.41540414 -0.24003965 0.4648373 -0.1063771 1.8210902 -0.7873384 1.5125101 0.840131 0.6023257 0.19290112 -0.7831196 -1.4047631 -0.23342353 0.71822435 0.7679995 1.0057131 2.0719066 1.3722953 2.09545 1.6146727 -0.49114418 2.1159286 0.24045756 1.7547904 2.2757306 -3.0074878 0.2985348 -0.8007607 -2.1326587 -0.39414293 0.3506343 -1.6659441 -0.029591784 -0.1381572 0.74922657 1.2634314 0.9660331 -0.10305387 0.45000437 -0.12857461 -1.0958773 0.9838182 0.90975064 0.266416 1.0722774 -2.838657 -1.3188219 0.6602876 -1.1834097 0.10453658 1.3313729 0.058593363 -1.4976168 -0.7962096 0.60580826 0.50658953 2.0692668 0.55792385 0.2658551 1.4519311 0.19333427 0.0030206963 -0.055479135 -2.1208599 -0.8439329 0.6241458 -1.7380297 0.90102696 -0.30884254 -1.1851069 -0.6068781 -0.23330688 1.2285147 0.5247295 -1.6484287 0.7884003 0.5051053 0.73325896 1.3499844 -2.3807073 0.72527266 0.88281983 -0.4438744 -1.4390438 0.48387766 -0.39760175 -0.4677901 1.1940867 1.192039 -0.6623895 -0.7472731 0.9819671 -0.9835023 -0.17638233 0.5439238 -0.6847131 -0.069253094 -0.6061168 1.0136179 -0.45650864 0.18489103 0.82651675 -0.33114147 -1.3849746	Disulfur dinitride is an inorganic heterocyclic compound with formula N2S(2) and consisting of alternating sulfur and nitrogen atoms making up a 4-membered ring structure that is that is virtually square and planar. It is shock-sensitive and decomposes explosively above 30℃. It is an inorganic heterocyclic compound, a sulfur molecular entity and a nitride.
443276	-2.226075 8.390962 -3.1111248 -4.4233165 2.3422601 -7.9963923 -10.738347 4.403503 -6.3497143 3.3844905 7.6747727 -6.359143 1.9532132 10.13938 5.6443954 -3.7910793 2.8925936 3.0269215 -10.779813 4.835933 -5.3160067 0.7344569 0.36432904 -6.9162216 0.5780302 -2.3653672 -1.870604 6.8421 -2.19156 -5.0474625 -2.1506922 0.7326996 2.7845411 3.0301578 -1.1237086 5.1273837 5.5776033 0.64071697 0.8007218 -2.3841512 -3.1981845 2.3562076 2.7515678 -4.9834695 -3.9866707 -3.251664 11.233502 -5.5927277 0.11630394 2.5930247 8.849888 1.727988 3.2723014 3.5190263 -5.4110146 -0.29926667 -5.7554374 -7.582233 -7.3372393 -0.21739505 -0.68662935 -0.8446896 -0.43894452 1.7328308 -1.5498638 1.267202 -2.6595142 0.15431994 -4.173494 6.737901 1.1768343 2.379902 -2.6831262 0.69451576 -2.418769 -1.8643667 -4.4835978 8.676343 8.099247 9.389704 4.2796946 -4.165708 3.1070905 0.7203263 -4.6433167 -1.6521423 3.2929916 -4.079012 10.015499 -3.3154585 -2.0371506 -11.167771 -0.13157657 0.3436411 1.5665214 2.683339 -1.9374838 -0.111878656 -8.504597 1.249055 -3.701788 -5.334578 -6.7689743 -2.7318673 5.6554327 1.5541716 0.46477783 -3.2350194 1.4425778 0.00031772256 -2.1245983 -6.3755574 -5.738996 -4.4088717 9.215112 -5.6740007 4.3447504 1.2630122 1.2028396 7.052654 2.3764467 -1.7399551 -8.079433 -0.9332026 11.68843 -6.5660534 5.7367625 6.299593 0.9833861 1.3564681 5.97469 0.82301396 -10.923447 0.37375104 10.026255 5.5156703 -4.0146885 -7.918551 0.6884598 6.632807 -3.6605983 -0.7421105 -0.12148039 6.0738993 12.847688 -7.5052285 -3.0526533 1.696282 -8.625519 2.3729527 14.83563 -8.548756 -16.621138 3.8927355 -3.6439924 -0.35879415 3.677896 0.24901783 -0.869339 -11.053321 0.92885137 -1.8170602 -6.9116745 -2.4319909 6.738637 -4.081086 14.97013 4.0684648 -1.7099767 -5.0314355 -1.4241189 -4.7959323 9.624517 -1.4356114 5.913395 -4.8444405 5.02182 -1.8004725 -7.036055 2.3070502 10.470553 -1.6609696 -6.7974687 -2.835828 5.414116 -0.042250857 -9.141342 5.5176964 -3.5214028 -0.22393368 9.7381315 -3.816422 -1.5566721 -4.033845 -8.472473 -3.1716752 3.555192 -2.638376 -0.9520342 -0.5509659 4.5535364 -13.520664 1.7834189 3.2744176 0.35895413 2.1777568 0.88645977 -4.2293444 10.02624 2.7323618 -0.54725206 11.548226 3.5867646 5.5325212 6.4871693 2.5166488 -2.2090268 5.463169 -1.9821696 -4.5275965 4.0359807 -15.403535 -6.720096 -4.863094 -10.306379 0.31665242 9.618522 -5.453844 3.1327646 -5.2746253 2.6476083 11.250853 4.3991337 -2.358766 -3.4272783 -0.0022299737 -4.5461116 1.3187561 3.3506424 -1.8289715 0.1278908 -9.266259 -7.3091474 0.30172402 -0.5715795 -3.4981759 4.7751102 -0.24173623 -5.638504 3.9179053 2.9336426 9.321874 7.2635536 -2.073991 -5.4284735 -0.29701325 3.7241929 -6.1653824 0.5664702 -8.536673 -1.15941 -3.1373298 -9.593084 5.4277153 -8.383774 -2.489221 -3.7678392 2.2025032 1.096822 7.570432 3.5654027 -1.8106852 1.9179493 11.664347 13.375869 -6.130798 5.5869484 5.9387965 -0.3566863 -1.4308589 -8.141854 -10.122633 -6.1389604 9.16571 4.969373 -3.5289874 6.2727666 -2.1258967 5.501277 -1.0067973 1.249176 2.2779596 7.4317017 -3.8649528 2.935062 -4.9299493 2.6523867 1.8130563 1.1056685 4.335572	2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol is a member of the class of triazoles that is 1-phenyl-1H-1,2,4-triazole substituted by 2-hydroxyphenyl groups at positions 3 and 5. It is a member of triazoles and a member of phenols. It derives from a hydride of a 1-phenyl-1H-1,2,4-triazole.
10895555	6.4347734 2.4743261 0.111407414 -3.7939806 -7.534494 -2.402603 -3.0820167 -0.39595246 2.4496422 11.921138 10.705616 -7.548704 -2.138956 12.951904 4.29746 -0.87004775 18.724844 -3.4136143 -12.111944 1.7499067 -4.189766 -12.5350485 -6.9812956 -2.3997777 -11.437945 1.8364222 0.738876 21.679316 -1.2161316 -7.4832478 2.2955515 4.990225 -0.6820799 7.3996463 13.7908945 0.4179896 0.6490294 5.3244767 -5.970307 -0.17502533 -5.261478 3.0665784 14.716124 -6.2888575 -4.3663225 -0.48042235 3.161791 -0.95279115 -1.3112516 6.190626 6.736858 -6.5807824 7.842485 0.61877906 3.7446904 11.796424 -0.77400315 7.996509 -1.8516557 -4.0862265 10.427217 -10.488755 -0.80933475 16.842974 -4.949644 -3.896114 4.4247212 2.6840217 5.359377 -4.778325 -7.16709 2.144016 -11.622458 0.9841141 5.324643 -4.3307376 -0.60954887 11.07178 5.1663146 1.16785 -4.520564 0.12928016 -1.7926173 9.763974 3.6303654 -6.641355 5.865081 -5.9968276 12.411882 -3.2004206 5.3547597 -3.0558343 -1.8408568 2.7031326 -0.5800104 6.269523 1.1034191 5.5871224 -3.1484795 -2.6382608 3.2290452 -9.9475765 -6.8219967 2.6076422 4.9679427 7.999365 -9.373945 -6.8463697 -2.6962533 12.081897 -11.026851 6.093046 1.7783489 -3.6951044 5.6086135 -7.980669 -1.667564 -0.65202296 7.2037287 12.285959 4.309122 5.5641794 -0.24120507 -1.5639398 8.337717 -15.606061 11.48082 5.4828672 -5.430359 12.490002 2.3089693 0.03425297 -12.747669 3.935862 9.95841 4.13991 4.308592 5.776955 14.467382 8.88333 -11.451157 -0.5052801 2.1492705 7.2391133 3.1300392 -13.589121 -8.937397 7.071124 -9.3038025 0.21078871 -7.5460434 -4.320386 -10.046619 7.2539415 7.261278 -1.9906753 4.335893 7.857357 13.034752 -5.730626 -7.245477 3.9719718 -7.7133217 -7.19402 -15.75161 1.3890934 11.089462 5.6476727 -7.4063272 -4.51822 3.3772647 10.424838 -0.23636787 2.3271976 -4.576586 -6.0948462 1.0519533 11.167658 -4.7505593 1.7866223 -3.6168354 4.565839 -9.015699 0.15715808 7.528504 1.1033418 -5.564003 1.1312225 2.7222278 2.2526302 8.030028 7.932356 6.287521 -8.588584 8.284498 3.6118462 8.3175955 -2.8563225 2.6653082 6.2577496 4.3739786 3.9143713 6.469254 9.437212 2.9973154 4.7109184 5.6644998 -2.2066813 2.9150007 5.637846 -0.41112494 0.32969457 -7.986487 -9.840685 3.716031 2.9600468 1.5685962 -2.5448763 3.089542 3.3571277 7.2127337 -4.1946797 -6.6387777 -0.23963189 -1.0950196 -8.893253 -5.443339 3.3434837 1.7158135 8.9660845 -1.5141146 1.1246595 3.6357393 -3.7527163 1.9014807 3.8020003 5.068319 -1.0370059 -4.5008135 -13.224134 -6.1520205 2.4161484 -4.772856 1.2496614 -7.2770095 1.0921466 -1.6941807 6.977176 -5.822276 -3.873778 1.7815315 3.2844305 -1.5096143 3.973581 -0.5725527 9.26832 6.0183897 -5.559794 1.1637132 1.1002913 -9.507486 2.2738433 -7.25036 -0.9555158 -4.20583 -4.0040693 3.8330207 -0.6466284 7.4159155 -3.2464151 -1.4971787 -4.1336594 -3.8248994 10.499262 9.201373 0.09674764 -5.949494 2.286121 -2.0201025 -6.9846425 -15.205572 -0.95678157 -2.6744523 -1.1934017 -0.41882813 -7.1148725 -14.817607 -1.650597 14.061996 8.111574 7.5087953 -1.2628384 17.167263 2.7798204 -6.047562 -16.238287 1.6315788 0.35928637 3.6556585 6.4382005	Dammarenediol-II is a tetracyclic triterpenoid that is dammarane which has a double bond between positions 24 and 25, and is substituted by hydroxy groups at the 3beta- and 20- positions. It has a role as a metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a tertiary alcohol. It derives from a hydride of a dammarane.
3226	-1.0360377 2.6545146 -2.6601567 1.1626174 -0.25447467 -0.6236448 -5.8237004 -2.9680808 -2.101372 0.8464869 3.8273342 -1.008095 -2.3943408 4.0631537 -3.3712208 1.7813511 3.4009662 -3.014419 -5.974162 4.6256804 -7.9975357 0.5948013 2.0416098 -1.4827783 -5.04448 0.3059976 0.68377537 1.9976788 4.422545 0.4288776 -2.328365 1.4361317 2.273568 5.596985 -0.25830254 0.28215486 7.1902328 -0.46035638 -0.67342865 -1.9816082 -2.4327843 -2.1606278 -1.0800884 -2.4505153 -3.6526148 -2.794595 2.0420847 -4.1641865 0.6042829 -0.6979113 2.2726135 4.163625 2.454084 -1.0554186 0.2914733 4.684398 1.3489151 -3.0050282 -2.1704748 -2.368532 2.8189406 -0.3072007 2.0229053 0.99687266 0.10939839 1.1632376 3.5995903 0.28946406 2.9061375 2.2983334 -2.250536 4.512621 -0.30386418 -0.34067458 -2.9087007 -1.7345147 2.4012086 1.4109586 5.0291724 -0.360412 3.3721173 -0.2111924 -0.58682346 0.017713565 2.6797633 -4.8681483 1.8573462 2.580062 7.23502 0.6553509 -5.060112 -7.3460884 1.8311605 -1.0017195 -1.4229114 2.8520663 2.4244943 -0.9878495 -2.0095122 3.6569402 6.017536 -1.2588831 1.2990438 -1.9208885 -2.4484856 2.97043 -0.09372538 5.8705096 -1.4491981 3.231914 -1.80196 -0.45816553 1.1595209 -1.636334 -3.053142 -2.2476556 -4.870588 1.9498467 0.19610012 -1.0750219 2.6304197 -4.2204113 -3.6527135 -0.74850553 -2.5029218 -1.8375462 4.9675674 4.213418 -0.34686485 1.929933 3.4876738 -3.335435 -6.909261 4.321329 4.9894624 2.7910833 0.768545 -1.6414644 0.8841389 -1.998594 0.4012507 2.8042483 2.5504973 4.52119 3.8900373 -8.370925 -3.2938101 4.244923 -2.0997858 0.52904737 -1.5899825 -3.8353808 0.63198423 4.7747364 -1.1663426 -1.5545588 3.855622 4.2577806 -1.8340416 -0.48944175 1.1423967 -1.0006125 -0.594444 0.5395658 -3.301597 -3.268173 7.268543 -1.647967 -1.399736 0.021137312 -2.9466255 -0.58298653 5.7646456 -0.24127336 4.727005 -5.3872266 5.217982 -0.56857926 -1.0304781 0.5732874 5.005118 3.0391653 -0.67532796 -2.0276468 5.177245 1.9987015 -5.1402874 1.7201252 4.654416 3.485687 6.961169 2.9417148 -0.40469933 -5.957077 1.7340192 -1.7206056 2.3434734 -2.2424915 -1.3127602 3.8460789 2.9415777 2.497872 0.49049553 0.4971573 -0.19602883 0.68129486 -3.6042895 -2.033706 1.9235638 1.157388 -2.2299435 2.312492 1.958515 2.8840084 4.9589133 3.2562056 -3.4315624 2.8211968 -5.2310276 1.4468747 4.1860094 -4.8757505 -1.6509097 -3.3740914 -3.3247285 -1.6338817 -0.8570665 -1.2564405 2.2955654 1.890481 4.2398977 8.052881 2.2372594 -1.4775171 2.5829072 2.7888632 -2.0309672 4.219171 -0.115782596 -0.51612425 0.3009151 -0.4511301 -1.1120476 5.859762 -0.45582548 -0.78406394 2.765268 2.372025 -6.2536974 -1.9232713 0.5675376 4.550729 6.510407 1.3082027 -4.9376273 0.7283162 1.0066922 -2.4894865 2.3552332 -0.3772872 -1.4209437 2.9777062 -0.37927273 0.5304388 -1.6869934 -2.9707742 1.2049193 -1.2401593 1.2905285 -0.87887484 2.0311937 -0.8974184 1.9644423 -0.15211016 9.517342 -3.0988767 0.056878746 0.97654986 -2.021675 -1.792063 -4.666958 1.3319248 -4.9980955 3.8255541 2.5235436 0.85474926 -3.9744406 -3.2754421 -2.5194309 1.8153881 3.6538265 1.7112327 3.2342246 -4.1524935 2.2901962 -5.1981544 -0.23224336 7.186319 1.5849549 1.3569918	Enflurane is an ether in which the oxygen atom is connected to 2-chloro-1,1,2-trifluoroethyl and difluoromethyl groups. It has a role as an anaesthetic. It is an organofluorine compound, an organochlorine compound and an ether. It derives from a methoxyethane.
135398740	-1.6021707 7.7192845 0.26480305 -3.605273 1.2449234 -6.8632755 -5.1285996 4.7285614 2.807911 1.721358 4.6022363 -8.150844 -2.007156 7.98996 0.5556448 -1.1544074 0.58669543 0.48930883 -12.400238 3.5148141 -5.8987617 -2.5898633 -5.956291 -4.8666143 -2.9839666 -0.16385004 -1.6158855 5.1894784 0.2126422 -5.122881 2.4445624 -1.4026495 0.77268404 3.4757726 6.86133 2.6259706 -0.5459515 4.758349 1.2032447 -3.253821 -0.6098355 -1.4774942 -1.6193188 -3.6590233 -5.1518173 -0.36261982 1.6187811 2.7657652 0.8892865 3.8752608 5.1960526 -1.2131393 2.2869928 3.4752984 0.7903137 -3.9265866 1.3438333 -3.1921518 -3.66181 -3.839992 -2.306391 -2.05265 3.864891 3.4485807 -3.1569626 0.43159026 1.1245254 1.9902132 -0.0080354195 3.1056707 -0.30479887 0.971995 -4.1132455 -1.5338225 -3.8677244 0.7979319 -3.4471412 7.1560273 4.2288713 3.8868697 -2.4793909 -4.0140944 2.331697 4.0836806 -0.789239 0.5545821 4.8477354 3.8740616 7.1866355 -5.3376174 -1.8526721 -2.8679357 1.1410604 -0.8934084 -1.3838899 1.9118496 0.18004702 -0.18915355 -0.9499663 0.9754356 0.4171408 -0.11695684 -5.595234 -1.0274146 1.6947687 -1.6597402 3.2279842 2.281458 -0.06363936 4.7260437 -4.0533557 -2.5457625 -3.7559378 -3.5276182 7.533755 -1.9995459 0.4852038 2.0456014 5.3101826 5.691076 5.8200874 -0.39656344 -11.06521 -1.0431974 4.328726 -4.043146 10.444406 4.6150117 0.14305091 4.6923156 4.4487534 0.6122779 -7.5314016 5.68361 10.9720545 1.2723048 1.5125709 0.011677399 10.085215 6.4537506 -0.77501285 -2.0356812 2.3963375 5.8843026 8.779972 -4.2915726 -3.0822015 9.335678 -7.7625003 0.87450117 5.70826 1.3649175 -11.788888 0.34264284 -2.194258 0.12873936 8.3209 5.0335135 5.8883586 -5.4024243 -1.6913046 -1.916089 -8.57958 -4.371866 2.421767 -6.502925 11.663266 2.8760338 -1.4748392 1.7127316 1.2293639 -2.027801 5.9329844 -4.49282 1.8140358 -1.7249264 5.386703 0.7352966 0.054306854 0.26439396 -0.0625667 -2.161865 -0.12202208 -1.6060627 6.667471 -2.1396716 -0.351423 2.1155045 1.5298473 -2.2146704 8.780845 2.6472569 -1.7689337 -1.6633965 -3.8513992 0.8770161 -0.8214564 -2.0334992 -0.41249427 -1.3060473 1.8800914 -3.7478285 3.6892023 4.542041 2.7038472 2.1396685 1.3120776 -4.8075867 4.2729526 2.7701082 1.1949836 4.4106374 2.0011225 5.908183 1.366076 4.366079 1.1934508 4.355739 0.7534411 -1.9842421 0.18775293 -9.986231 -4.0182214 1.7472827 -7.853456 -2.7206378 0.53186584 -3.664984 1.053316 -3.3070402 -0.60021037 4.2444487 -1.6336497 -1.4939016 -0.31498188 0.10077766 5.279253 1.1420293 0.34573054 -0.42632383 1.8797448 -6.1060886 -2.8213751 -1.6000001 3.6091993 -0.33750737 1.4815136 -1.3847837 -1.0774434 0.7951126 5.697429 2.2097335 3.5042458 0.20199339 0.07525667 0.15230916 1.0661958 -7.875808 -1.277316 -2.4590576 -1.2187202 -3.4881146 -1.4142573 3.7823603 -0.044029757 -0.08896863 0.18572967 0.8660858 0.9824474 -0.2800713 0.69601446 2.5023122 0.7523654 0.8248119 9.108297 2.6467383 2.844385 -3.834695 -0.46434805 -1.1139632 -0.499778 -2.8099012 -0.7609637 0.4487204 4.194335 -2.9529905 -0.49541008 -2.0154548 1.9014485 -2.5415676 2.0697792 -0.09283701 6.037706 -4.7168503 1.0577196 -5.3348536 -0.6869833 0.7804286 -0.20533761 1.704056	Ganciclovir is an oxopurine that is guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections. It has a role as an antiviral drug and an antiinfective agent. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.
5282915	1.1964198 2.79531 1.3923466 -6.458297 1.5646176 -4.1142025 -1.1965768 5.489049 -4.3307443 3.043381 3.157875 -7.751382 -0.0597967 -3.0050616 -1.7360625 -3.9942124 -1.402944 4.537007 -7.444896 -0.21700825 -4.6371655 -3.4534502 -0.59775174 -12.245307 -1.6848581 7.4634447 0.65105313 6.95886 -5.143407 -4.5456944 0.5355545 -4.0724764 0.33366406 5.4016495 5.401821 5.282085 -5.2668185 13.307582 -2.1390944 6.926854 -3.0460224 -7.6717362 -0.048144743 -1.1638765 -9.144302 0.16646828 -2.5289166 3.3950143 -0.6410555 6.3455195 5.221737 3.261699 4.896484 5.2388105 3.7344103 -6.3304954 1.276422 -1.119169 1.3738904 -2.9229808 -1.8412801 -9.358829 1.1363472 10.394891 4.837918 -0.06765586 -0.98666936 -0.82521415 2.3797994 -2.139123 0.18623638 -1.4109455 -3.170885 5.4317355 -1.9101665 -0.89447117 -0.32399493 5.242338 0.7848958 0.7092316 -5.8856783 -2.8492858 0.055820853 5.4287386 2.2288723 -0.10456815 2.441244 3.2413743 9.944674 -4.942229 1.7739795 6.1506314 5.2628922 -0.80959177 0.98612374 -1.7106277 0.8766289 -0.57684666 3.784497 6.905539 4.5470514 4.215436 -5.0619526 -0.9138833 -7.71804 4.9529095 1.412401 2.487006 3.9054453 7.5746746 -3.953803 6.02425 -6.5190234 -1.867337 1.3701532 -1.9003451 -0.4692098 3.4449427 4.172481 9.261481 9.589502 4.171204 -7.5316997 -0.56700146 2.5328343 -11.560527 5.6825776 8.532368 0.63668126 4.4595146 9.605748 -6.546176 -3.2771711 3.094287 5.9845095 -1.8467958 4.588911 2.6447265 12.988085 -0.88484067 -6.932123 1.7727416 0.9669055 4.8808303 10.10035 -13.2652025 -5.992219 10.039145 -7.3325467 2.0500855 4.0274544 -0.8356385 -5.6993117 2.5938075 -5.134279 4.2305474 6.470542 9.406038 13.345641 -0.0086430535 -9.281497 1.6046965 -5.351808 -6.4512677 6.3535004 0.98167276 6.2253914 8.432824 -3.7533517 6.6164904 3.6876276 6.685177 -0.4518787 0.34645548 -2.3497686 -0.86268646 12.20233 4.7146826 -11.400993 -11.354698 1.1806153 0.043309733 -4.8432455 1.5363978 6.4915433 4.3957925 -1.7786245 0.42989957 4.546354 7.936921 3.436933 10.860473 -2.8779666 0.04011193 -1.49832 2.2203765 1.0283961 6.5577374 5.1463876 1.0611706 -7.311827 -0.9807538 3.4576304 4.4630413 1.2382885 -7.983088 0.96566653 0.4093983 0.112428 0.75411 -3.0885773 -0.04479614 4.3878555 -8.94315 1.3223821 -2.0527034 -7.78547 -1.3979199 8.316083 -3.6434815 -3.2569804 5.2317877 -5.15773 5.066748 -15.78991 1.4786801 -4.245667 1.5673087 -5.7898736 6.6459694 -0.60150075 1.3701626 -5.7445235 -3.2724137 -0.4346701 0.5518073 9.953168 1.1647604 -3.9191685 1.6669776 -0.94714284 -3.7257354 1.9906785 -1.9143828 3.3130884 2.5641775 2.7096672 -2.5442111 -3.9897406 5.979039 6.190488 -1.3723514 -1.7365993 2.1976087 1.2393101 -2.9434278 5.5955133 -7.576229 -6.7711377 -4.3845263 0.5269293 -6.2781734 -0.17652366 -3.3317714 4.293993 -0.4719166 1.6776692 -6.682151 6.542782 -3.2016807 -5.688541 -2.5429275 2.1754866 2.844908 0.9526252 10.342239 -4.279599 -4.6180882 5.1605744 -4.321671 -5.403677 -1.2544996 -1.8263574 -3.765809 7.5710425 2.0334117 1.116671 0.20871367 6.371294 5.243675 7.4855657 1.3072585 5.0760713 0.4029561 2.8402832 -6.965472 5.6578455 -0.93523294 5.5297265 5.4414706	18-hydroxyoctadecanoic acid is an omega-hydroxy-long-chain fatty acid that is octadecanoic (stearic) acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It has a role as an apoptosis inducer. It is a hydroxyoctadecanoic acid and an omega-hydroxy-long-chain fatty acid. It is a conjugate acid of a 18-hydroxyoctadecanoate.
5289102	1.9516256 3.5674262 -1.2894049 0.8027347 -0.14366443 -4.680358 -2.9157045 -0.09769356 1.2794931 2.5227966 -0.24360348 -2.3165221 -3.2165568 2.6170936 -0.4055375 2.0979774 2.5085235 -1.5987717 -7.6841984 3.895935 -2.2460282 -4.5376825 -3.1310318 -0.9264704 -3.239903 2.0913675 -0.35500437 2.8757095 0.4285859 -1.0899824 0.8600939 0.4237948 1.3874296 4.0386095 6.314119 -1.3206639 -3.098712 1.8647243 -0.7431238 -0.78362143 -4.722562 1.2226115 1.6746747 1.5693866 -1.602543 0.14490107 -0.25247437 1.1500753 -1.1962699 4.8794518 1.2333748 -2.6447372 2.341777 -0.9060186 2.5562224 0.89683527 -1.5477574 2.780888 -2.2238665 -1.9492223 1.4882104 -1.4072013 1.0106564 4.405331 -2.5301342 -1.1663095 0.70343393 3.0336757 -1.4910156 -1.7339852 0.18205336 3.2325275 -4.049986 -0.10459772 0.83133036 -2.1905675 -3.1955457 4.2970514 1.6367285 1.8142474 -3.388215 -2.7832975 -0.89583886 2.807057 1.2353814 -2.5316975 2.411176 -0.97860986 4.404359 -2.1268897 0.43504512 -0.80936897 -1.7750082 0.92468154 -1.8905237 0.19061127 1.080105 -0.84785783 -0.4517518 -1.8398377 3.5340648 -0.676038 -3.7276227 -0.033385158 5.2288046 0.57472616 -0.81726635 -0.10537484 -1.0757537 2.2126274 -2.9354377 0.26766527 2.353336 -0.07813752 6.125816 -4.2898545 0.5098933 1.8782696 3.267823 2.2155607 1.2916639 -0.55938196 -5.5889754 -0.27165556 1.368022 -4.316688 5.643354 1.8331527 -4.528601 1.828033 1.5662346 1.5270239 -4.133534 4.3029056 6.710742 -0.023920637 2.7115014 -0.30865142 2.3626423 3.4588375 -0.5089083 -0.2831935 0.88173693 0.75028014 4.6372204 0.79375005 -4.202033 6.57449 -3.7698972 1.4703655 3.1278577 1.7436442 -1.4120519 -0.56331503 -0.70829314 1.5923141 6.9730396 2.4017768 3.298577 -1.875592 -4.990547 -1.4908185 -3.6152 0.3066792 -0.9605676 -1.8717924 7.9222026 2.452589 -2.6884332 -1.8353921 1.222323 1.7058116 2.3181982 -1.1485833 0.36650497 0.8193375 2.305968 3.2164931 -0.16297427 0.5706635 -2.8340437 0.51612854 -2.6347005 -0.8147131 1.6819696 -0.8275776 2.4305828 -4.8346663 1.8095063 -0.52880967 2.3659294 1.8636706 0.90444165 0.18253589 -1.0519141 3.8350294 -0.0406083 0.55163056 0.59922224 1.2063687 1.0464936 -1.1572204 2.3949125 2.0720284 3.0861702 0.80516833 -0.27880532 -0.19974726 0.38130236 2.6082675 1.5155592 0.92795604 -2.560072 0.21045756 -0.41834563 3.1027124 0.97510433 -0.63427544 -0.71932465 -1.9402514 0.20082465 -3.1464064 0.19594058 2.7632613 -1.4184805 -4.217032 -4.3824477 -1.8281226 0.7856821 0.80485994 0.55642056 0.20578781 1.1982417 2.5327098 -0.8997295 2.1961396 3.6050317 0.35590982 -0.9821507 -1.765048 -2.1800857 -2.113623 -1.0176907 2.035122 0.43429038 -0.39428824 -0.5016829 -0.5869505 -0.06973263 -1.7168372 1.2629815 0.29272825 -1.4432993 2.625401 2.2289054 3.4114163 0.6367991 -5.758422 -0.098373525 1.1095699 -2.6305287 -0.32626346 -0.84803575 -0.29055372 0.4799648 -1.9167742 2.812045 1.2320719 2.7277153 1.1708058 -0.73656696 0.982323 -0.15938665 -1.6911453 4.171613 1.873832 0.54269975 -3.2156227 0.4790166 0.9846259 1.3238342 -3.6820445 1.7791958 -0.16601722 0.92992735 -5.3366704 -2.369722 -0.6320541 1.633806 0.3100294 -0.040957958 -4.595133 5.6503444 -0.10073405 -0.031104833 -5.6105103 0.9882877 -0.5437468 0.5574402 1.3194282	(1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol is an aminodiol that is cyclohexane-1,2-diol substituted at positions 3 and 5 by amino groups (the 1S,2S,3R,5S-diastereomer) It is a diamine and an aminodiol. It is a conjugate base of a (1S,2S,3R,5S)-3,5-diammoniocyclohexane-1,2-diol.
855	-0.43779147 1.8548906 -0.83699834 -0.53234106 -1.9968737 -1.7674937 -0.91884625 0.24321786 -1.5815861 0.86676943 2.0806816 -1.9174047 0.21992573 1.872519 -0.0030630976 -0.52566695 0.52491874 -0.17618544 -3.473704 0.9338923 -1.6465576 -1.29156 -0.7691352 -0.60730374 -2.060913 -0.18285203 0.6253702 2.3150399 -0.5960322 -1.052291 0.30491108 -1.0936385 -0.81067526 1.5687487 2.8833652 2.3448918 0.1748901 0.08435592 -0.7898092 0.83667815 -0.03290467 -0.6963508 -0.49940252 -0.52445966 -1.3927417 0.48183048 1.0365678 -0.04897958 -0.44053477 1.3109273 1.8620862 0.3993873 0.73728555 0.35460284 0.3774907 0.5741931 -0.017358258 0.30551976 -0.30289066 -0.73364145 -0.02569832 -1.4263568 0.9547062 2.0532126 -1.064349 0.75421494 1.6784534 1.0339313 0.30526978 -1.3721049 0.7506486 1.6756685 -1.0858781 -0.17728233 -0.51422906 0.011533931 -1.3162417 1.3470047 0.60502595 2.0725555 -1.2605855 -0.5570975 0.22004983 1.2971803 0.3434016 -1.5969361 -0.019048698 -0.35430306 2.0722659 -0.6487861 -0.55774605 -0.6561092 0.11334996 0.23223774 -0.2665909 1.4467254 -0.12921771 0.3738359 -0.8799132 -0.025790527 0.8541823 -0.65374714 -0.999097 -1.1006606 -0.07733634 -0.31278604 -1.4374652 0.952304 0.21904336 -0.25035727 -1.6333871 -1.6301156 -1.6233611 -0.45728666 0.1230793 -0.16183415 -0.9394913 1.411669 0.56085896 1.3104912 0.70117974 0.7066774 -0.42769957 0.092582814 0.3355075 -1.8615406 1.9577472 2.0290468 -1.0783498 -0.215661 1.6282545 0.052209213 -1.381715 -0.07093902 0.696702 -0.9890631 -0.105580136 -0.1810056 2.0992544 0.31581962 -0.186575 -0.19647421 -0.29180652 1.4459584 1.3882314 -2.1861134 -0.6180811 0.89358896 -0.6199399 -0.7936586 -0.049076445 -0.6404386 -2.5029614 0.774364 0.9750844 -0.3929149 0.33364654 0.7100968 1.1110709 -0.7647291 -1.0359488 1.5011842 0.50066006 -1.221161 0.69660753 0.1979662 1.263365 0.62380624 -0.116362736 -0.43555948 -0.69377565 2.5933628 -0.017619923 -0.3519863 -0.9757818 -0.12274693 1.7394226 1.1409296 -1.090415 -1.9811878 0.0143279135 -0.19468337 -1.6836879 0.42709857 0.7283578 0.09600898 -0.5856281 0.017321587 0.94791913 0.72807765 1.0325394 1.8203952 0.88587165 -1.0603709 0.602262 0.5395831 1.1597366 0.32185334 0.40039068 0.2545305 0.08896299 0.58630073 0.716182 0.61459494 0.83057034 0.57266223 0.14326653 -0.06432532 1.5541537 -0.10448478 0.9696269 -0.18870166 0.20917453 -0.3849048 -0.28210065 -0.17948072 0.63051134 -0.15854982 0.45141202 -0.5380173 -0.64149874 0.40063015 -0.31204903 0.52239245 -1.0612354 0.5531882 -0.9202987 0.35583743 -1.4440113 1.4195822 0.28614885 0.6718799 -0.059624977 -0.14959057 1.6581068 -1.1370666 0.08777252 -0.83126456 -0.98873353 -1.509207 -1.2987765 0.106734425 0.81738615 -0.47606617 1.1650622 0.77254057 -1.4742801 0.13027269 -0.96403 0.8488014 1.1914936 0.44587097 0.4487161 1.3651311 0.2889163 -1.0391098 1.0464103 -0.04619319 -0.05517487 0.9218575 0.42322144 -0.60913235 -0.80615866 -0.45023522 -0.553256 0.9440415 1.8968502 0.12500857 1.3899221 -0.20538989 0.17025596 -0.9938536 -1.3176916 -0.01631324 1.1777611 1.1892236 0.9117786 0.7142512 0.77357745 -0.42440525 -2.0422332 0.8640149 -0.7457372 1.611723 1.9819943 0.110172786 -1.077848 0.31908405 1.4121537 1.2308635 0.86737794 -0.06967452 1.7067691 -1.7872647 -0.94931084 -0.95421296 -1.2576368 0.04408049 0.5950597 0.011724114	Lactaldehyde is a member of the class of propanals obtained by the reduction of the carboxylic group of lactic acid (2-hydroxypropanoic acid). It has a role as a mouse metabolite. It is a hydroxyaldehyde and a member of propanals.
11483556	-2.0500965 4.6903157 -3.3672976 -3.7300553 -2.5947967 -2.0390615 -5.8182974 1.9396574 1.7537683 0.44137353 3.4553173 -6.797434 1.3882227 9.480307 2.2542112 -2.1180785 2.962644 0.44903526 -9.408361 2.989241 -3.8176217 -4.5643997 -1.2006907 -3.7360249 -4.87 -1.5407941 -1.4899833 6.6647367 -3.2990859 -6.2109833 1.6591766 -1.4639392 0.96650434 6.9058533 4.1030607 5.2037864 0.95895773 2.193054 -1.996654 -0.07714 -1.2903872 2.4451454 0.8238966 -7.0661 -3.8245745 -3.563959 4.914201 -0.06750712 0.18610834 3.1404703 6.3998623 -2.5217314 2.9173925 4.9386053 -0.98990107 0.271718 1.3975203 -3.0032625 -2.4870625 -2.0880868 -0.8818037 -4.49103 -0.9639503 6.263298 -4.377385 -0.6814126 2.8560498 4.872408 -0.43778616 2.0565412 -2.8325882 2.3392835 -5.86691 -3.722727 -2.232224 -0.092842154 -4.0807686 6.3444777 5.639489 9.691592 1.6205909 -1.1100469 1.8912203 4.8836575 -0.22798963 -0.25421622 1.2307345 -0.41853875 7.8446245 -3.6234472 -5.2519817 -2.5777905 -0.33676988 -0.1759281 0.28877077 4.909316 2.3689547 2.4657028 -3.9722595 0.17328277 -1.6658409 -6.306541 -3.8011174 -1.7647498 3.6135619 -0.4801322 1.9168774 -4.28169 -3.1889539 4.889491 -1.7156844 -3.4220734 -5.772294 -3.3379104 4.71587 -0.8707772 2.9941564 0.8659041 3.236337 5.9957857 3.7780788 -1.5869007 -7.089224 -0.3381509 6.5230317 -6.9680104 10.033709 3.0218306 2.140315 2.6177475 6.1859646 -0.58674234 -7.828099 2.7876036 8.366079 3.3779287 -0.34247565 -0.148341 8.131631 8.417637 -3.4718409 -0.8480644 -5.5670533 1.2758622 5.0219398 -8.96266 -4.567426 3.0031047 -5.970058 0.59945804 2.482529 -1.1260864 -12.456518 2.362046 0.89140207 -3.0978897 5.8914733 3.4878035 3.294699 -7.511658 -1.3166686 0.14584215 -5.385599 -1.9692523 1.2865381 -5.0516615 9.234645 3.203157 -3.5172362 -2.4386418 0.43145162 0.93850625 5.1740084 -1.0986348 -0.2690276 -5.011273 2.9418921 4.0211287 -1.9787701 -0.021454766 2.7567017 -2.2887735 -2.4102364 -1.5609386 5.3499365 -2.0913856 -5.801517 8.334451 0.15420425 1.5206428 8.231565 2.5106194 -0.71452886 -4.4952316 -0.23141775 -3.7570143 2.085216 -1.5829862 0.9069534 -0.52584386 -0.19102739 -2.471033 0.86655533 6.63259 -3.569321 3.7786443 4.1575327 -2.8031244 5.8741026 4.154496 0.9852643 4.6729937 2.3390927 2.0489502 5.408934 1.7882115 -1.9655442 4.906625 0.45174283 0.7084832 2.757214 -10.308157 -6.830524 -0.99960715 -8.295793 -1.7280172 4.846468 -1.769684 0.6010451 -3.2452464 0.29953796 8.196877 -0.5219561 -5.0817785 2.1747162 1.1655742 2.5516603 0.59199953 2.6562052 -1.126788 -0.071738444 -1.6437335 -3.4201028 1.4560398 0.73944145 -4.208971 4.244243 2.9310465 -2.9262683 -2.4274166 4.672518 1.3953252 1.9529657 -2.2006314 -3.911341 1.8126693 2.8455555 -3.8843715 2.7531416 -4.053177 -1.3968812 -2.409623 -6.819038 3.910076 -3.5655515 -0.39345658 0.30672026 0.6568378 1.0524952 1.3475698 3.1481059 -1.7440629 0.52137554 8.458662 9.017327 -4.224634 3.9419594 3.7202866 -1.5466714 -3.0276039 -5.5378084 -3.1938288 -2.5169585 5.8146954 5.8664904 -2.6944504 -1.2603325 0.8501918 3.4755783 -1.6831849 4.999616 0.9806212 7.711327 -3.7930245 -1.164992 -6.800399 0.86001575 0.53610194 -0.11924644 5.2210155	(R)-imazamox is the (R)-enantiomer of 5-(methoxymethyl)-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid. It is a conjugate acid of a (R)-imazamox(1-). It is an enantiomer of a (S)-imazamox.
91778	-2.4651775 4.920227 -3.8698826 -1.2182461 1.7493734 -2.0415826 -11.787553 -0.27886632 -4.158204 2.0657008 7.0470767 -5.688256 -0.43604556 10.36485 -2.2117095 -0.262758 6.5054245 -0.006158456 -14.696069 5.888624 -7.1459703 1.7772866 1.3514078 -7.6094804 -3.5466592 -1.6091948 -2.1426587 7.136975 0.20719203 -2.9391363 -2.2773142 1.0524751 4.3936415 6.9472923 1.3264632 3.4538558 6.5130105 1.7591884 0.78781486 -3.669286 -3.0683708 -2.5011373 -1.380168 -5.747092 -5.8818855 -3.445798 8.148901 -5.9089217 0.06217368 0.338183 7.5798655 3.9682477 5.0983677 3.6426015 -3.6495938 1.2684165 -1.3924187 -7.7447352 -5.7489934 -3.4174266 -0.26016402 -0.27831012 0.116186894 3.283043 1.5748665 3.1889446 2.3648667 -0.34711158 0.17761119 5.700702 -0.08543846 4.2790422 -0.04395406 0.8256444 -5.6517878 -0.95183563 -0.13369994 5.1658697 11.370828 3.7324858 4.365031 -3.3713799 -0.7376331 2.2326465 -0.28749767 -3.8513317 3.4573593 0.9648327 13.0278015 -1.5514791 -5.3936152 -11.035749 2.1399791 -0.98599076 0.18725953 3.8923268 2.5427933 -1.4337223 -3.1210303 5.831097 3.8618119 -1.8075358 -3.0020146 -2.779638 -1.9372107 5.0710316 2.9250298 2.3834977 -0.44485164 6.5499945 -4.8238134 -3.1580179 -3.141676 -5.1301947 2.5095532 -3.3787415 -2.7837706 2.5239968 1.9670609 4.3533216 4.839778 -7.28623 -7.0518045 -1.8787128 3.4924154 -6.54773 8.510266 6.8459415 1.0215089 5.4019704 6.665493 -6.2299724 -11.662748 6.5344934 9.370239 5.2516756 0.3470823 -4.16341 3.262513 4.1609745 -1.1495918 2.652527 4.099248 5.3262777 10.165919 -10.732307 -6.76213 8.53702 -7.98978 1.6407701 4.736751 -6.2266655 -7.102133 4.4893427 -1.6955757 -1.1123236 4.666895 5.1171083 -1.0593864 -3.1857333 0.49758267 -1.6372911 -5.601356 -0.5441062 1.8643404 -5.665837 12.897919 2.9305124 -2.5419576 -2.2680664 -2.007224 -0.034389347 10.554409 -5.1806884 7.882941 -7.456225 8.380465 -2.580519 -6.0956264 1.3736603 8.457033 1.7390504 -1.2908287 -4.0732126 6.996729 0.4851315 -8.342125 3.4839678 1.7151003 1.8464231 12.105835 1.3726242 -1.6488385 -6.0916185 -3.6945353 -2.078465 1.2929347 -2.8873465 -0.58876675 2.015845 4.572755 -5.1439056 2.1940556 0.5080515 1.1821982 1.6772981 -4.3582377 -3.9847074 5.4725556 1.8730767 -5.956723 8.971635 3.7476563 4.123179 9.112514 3.3729663 -3.7731855 5.8021526 -3.4558601 -0.3204525 6.192993 -9.742401 -6.009511 -5.0962453 -7.7763577 1.3118358 4.431728 -6.6305404 4.308397 -2.6984766 4.2276506 12.08781 2.8832035 -1.7049413 -1.6129981 2.3782437 -1.8465698 3.849715 1.1786156 0.617771 2.6736355 -6.9403996 -2.1543798 5.4063 -0.62502337 -1.4197681 9.106109 1.9673822 -7.6566563 3.4159536 2.1461306 6.6095386 11.893342 -1.793548 -7.1738415 -0.32263187 3.9962037 -8.374585 2.2554789 -6.746298 -2.16583 1.173043 -5.7144556 0.7423167 -5.260003 -3.667566 0.8494508 0.90170014 2.6802735 2.2126303 5.166545 -3.4288278 4.358004 10.001488 16.49558 -4.1120067 3.1707835 5.6789722 -1.5171454 -2.893128 -10.343105 -7.2107463 -11.9848385 5.070421 4.01177 0.43631232 0.2498626 -7.047471 1.469256 2.078456 3.7963295 6.1451983 8.926333 -5.6884727 7.1509247 -6.2956166 1.1185771 9.043999 2.6288886 4.2295012	Chlorfenapyr is a member of the class of pyrroles that is 4-bromo-1H-pyrrole-3-carbonitrile which is substituted at positions 1, 2 and 5 by ethoxymethyl, p-chlorophenyl and trifluoromethyl groups, respectively. A proinsecticide used for termite control and crop protection against several insects and mite pests. It has a role as a proinsecticide and a proacaricide. It is an organofluorine acaricide, an organochlorine acaricide, an organochlorine insecticide, an organofluorine insecticide, a member of monochlorobenzenes, a nitrile, a member of pyrroles and a hemiaminal ether. It derives from a tralopyril.
527	-0.13414912 1.4739381 -0.3462237 0.016525507 -0.577281 -0.61683816 -0.8996151 0.22707912 -2.3592286 1.9121152 2.483257 -1.2809376 0.6232658 1.3167858 0.30334622 -0.98195666 1.2476292 0.5409982 -2.49916 0.52652776 -0.7257021 -0.60713136 0.012850404 -0.22788903 -1.1714742 0.2823622 0.14518529 1.7321966 -0.15729459 -1.5043137 -0.03180839 -1.1903125 -0.71865076 1.3524754 2.41948 1.6096237 0.14130053 1.0452393 0.16983908 0.88838696 -0.13334103 -1.0325416 -0.056697343 -0.4282485 -1.1835828 0.9253154 0.81434304 -0.16096023 -0.16241351 1.0410823 1.3337142 0.17399782 1.1466545 0.3245734 0.2646915 0.09913617 -0.80589414 -0.5546437 -0.7453382 -0.39336598 -0.15551823 -0.6956428 0.36382502 1.5301362 0.012793973 0.48657975 0.63519216 0.34607035 1.1045566 -1.4358077 0.49331242 0.17865653 -0.5421346 0.06122359 0.17605452 0.10086371 -0.38306257 0.72240543 0.28495455 0.34527922 -0.41030967 -0.1099437 0.24827427 1.1932507 0.1534932 0.014333414 -0.056831717 -0.84776074 0.90202284 -0.93114746 0.4121168 1.2916307 0.8978493 -0.09370842 -0.4907912 0.20439729 0.035658583 0.24763614 0.6883917 -0.42481476 0.5988772 -0.15744357 -0.73161143 0.20798008 -0.9712511 0.5390434 -0.028000258 0.019220453 0.17434707 0.67564553 -1.3784082 -0.761058 -2.0065236 -1.0046673 -0.26874346 0.38861865 -0.20810911 1.3000634 0.45806205 0.83856976 1.1847948 0.24206018 0.20179585 -0.32445884 1.0549614 -2.3271985 1.9870042 1.3222188 -0.37037885 0.8771428 1.4349394 -0.43324575 -1.4654607 0.7628384 0.6730821 -0.07896978 1.1390196 0.07565564 2.0033348 1.2715575 -0.31287763 -0.1739724 -0.11250158 1.0852258 0.9098759 -1.0823237 -0.29420725 1.1530713 -1.2720866 -0.30768657 -0.03722936 -0.37272292 -2.3671174 0.16102555 0.012560055 -0.43421704 0.61176276 0.57423395 1.8714833 -0.8313768 -1.5279222 1.5111086 -0.56730396 -0.7477393 1.3459985 -0.115884066 0.14778651 1.4401401 -1.0786469 -0.048472814 0.33742407 1.9457343 -0.049948245 0.64486873 -0.4039449 -0.20753968 1.5399987 0.642406 -0.35613257 -0.93674564 0.14643888 0.42090577 -0.6739001 0.09472182 0.9755626 -0.5251827 -0.963935 0.13440791 0.29357365 0.12605557 0.23462924 1.4855322 0.6002492 0.1300303 0.24258403 0.61132157 1.0837369 0.37190855 0.5827376 0.69789356 -0.27914143 -0.33847144 0.49985737 0.53422856 0.10176198 0.30249926 0.15071435 -0.09791443 0.61181927 0.085695505 -0.5025421 0.6801274 1.5466361 -1.3241152 0.38945922 -0.67479944 0.4842921 -0.8866075 0.17947772 -0.64130366 -0.70765257 1.1479261 -0.92073274 0.90993166 -1.3053025 0.74930906 -0.95420897 -0.31265333 -1.2653112 0.05781527 0.14246774 -0.2428921 0.0450619 -0.8121144 0.75876683 0.39711693 0.80451024 -1.2255325 -0.80600953 -0.9505671 -0.96426976 0.08101686 0.8281382 -0.38477528 -0.24164294 0.33760932 -0.24694541 0.49564415 -0.77820194 1.244894 1.0225677 0.45395702 0.02404014 0.70390296 0.90799534 -1.0947025 1.2250744 0.081226096 -0.78840864 -0.42059934 0.55971986 -0.57843876 -1.5699291 -1.383096 -0.21843415 0.47712365 1.2271414 -0.31242096 1.6242876 0.42004427 -0.6037681 -1.1450324 -0.12528121 0.04796139 -0.24486527 0.6948186 0.5047431 0.682299 1.4491137 -0.5215471 -1.6360793 0.62007976 -0.40012035 0.98103774 1.3856573 0.40252233 0.1719964 -0.6520417 1.2821136 1.4564197 0.44523156 0.10549518 0.89215314 -0.6395534 -0.21248928 -0.09345114 -0.38708565 0.27926058 0.17090663 0.21255112	Propanal is an aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals. It has a role as an Escherichia coli metabolite. It is an alpha-CH2-containing aldehyde and a member of propanals.
5281805	-1.9618239 2.7888734 -2.4177494 -2.3332472 1.099613 -8.166093 -7.161142 3.61281 -1.2713064 1.1610157 6.2390714 -8.005944 -0.69414705 10.294741 5.8339767 -1.5362929 4.5565443 1.4475247 -10.3161335 4.5653877 -3.1706154 -6.2199473 -2.77146 -4.859502 1.5379894 -0.8890102 -2.8252769 7.7575064 -1.5798812 -2.9520583 1.0961807 -1.6415359 4.9488688 2.411283 0.7753783 3.7384593 0.4198825 3.1364696 -0.45636898 -3.0256197 -2.2888443 2.7542894 1.6350368 -5.3394284 3.214833 -4.318788 8.552969 -4.859129 0.29937497 5.220616 6.4456506 -0.9192817 4.767578 4.32128 -2.0385008 1.4785599 -6.7253113 -4.993879 -3.952881 0.040006768 -0.98681235 -2.280287 -3.4750938 1.9393275 -1.084666 0.7961201 1.8225789 1.5905452 -1.1355884 3.6053393 1.457175 -1.5903969 1.2852685 0.9596944 -1.5141654 -3.2782364 -6.8081946 11.7441845 7.943921 5.96285 1.487198 -4.2293105 2.2242916 0.3469218 0.2641456 -1.0516386 1.5637102 -4.0041814 10.407299 -4.52887 -2.2691011 -7.236612 -1.9217887 -1.3725536 -0.31486467 0.5458769 0.4816445 0.55262566 -4.9053407 0.23049267 -2.4884224 -7.885352 -7.253776 -3.937371 7.0315065 2.5558164 0.33584362 -5.360389 3.3305724 -0.09132525 -3.8668253 -1.6702614 -3.0072992 -0.5032377 8.987354 -5.166814 0.71201473 -0.79224014 3.749679 7.8511763 3.3863544 -0.27407184 -4.25872 -0.558457 8.778275 -7.9796667 4.993922 7.374446 -2.7815893 1.7987972 2.8914902 2.1099193 -6.730012 1.0814282 10.246089 5.850795 -0.9701983 -5.0433555 1.206087 7.475795 -1.5766051 -1.3014195 -0.66098857 5.754941 8.374288 -5.605916 -0.31595513 -0.2152499 -7.747605 -0.7107561 8.083193 -3.3744159 -12.355915 2.0950735 -2.5685275 0.69906366 5.3788977 -0.96902204 -0.08964805 -8.605905 -2.0522296 -0.15605181 -1.8650498 -4.3161187 8.342771 -2.5461998 10.114606 3.7331662 -2.1644168 -5.389813 -0.26876137 1.7097872 6.904643 -2.4018297 0.5866767 -1.7041581 3.7298324 0.99562913 -4.0998926 3.9659667 3.8875995 -1.0125741 -9.060573 -3.3084388 3.1832175 0.14558232 -4.9396715 2.9276516 -0.5135152 0.79641855 6.6347117 -3.959829 0.014647499 1.2850599 -6.2225204 -2.9559393 5.7789683 -0.87148476 -2.395098 -1.3076863 1.4065816 -8.663722 1.3175838 3.6525304 0.8317065 1.0260403 -1.0805361 -2.1200192 4.889829 1.9630775 -0.7324362 5.6233673 1.9989774 -1.3145669 5.407736 2.9305108 -0.34307387 2.753278 -4.299048 -3.3196497 3.3734121 -9.125529 -7.4616594 -5.1971416 -4.9198565 -1.2301809 7.9261084 -3.6454287 2.4723964 -4.666771 2.9343746 7.5923553 5.3515587 -1.8938496 -3.6597557 -0.307154 -3.5178988 2.905963 -0.43244302 -3.0416236 0.58672637 -8.511982 -7.940027 1.3638312 1.0528824 -3.6051667 4.8004737 0.7054547 -6.2568283 0.43183333 2.9372938 6.6988034 4.8339467 0.58840376 -4.9928937 -0.29443008 4.183486 -4.8064394 -0.030515298 -8.95303 -1.430307 -5.4997764 -4.747991 6.2254496 -9.052535 -0.7103273 -3.6557522 0.86011565 0.056207053 6.1409826 2.692143 -3.3123987 0.36162257 8.967743 11.745599 -3.7844334 3.2954917 5.351293 -0.5219285 -0.48721832 -10.256316 -6.5401716 -4.787431 9.350559 4.1587343 -5.030335 2.4108381 -0.94543004 8.177101 1.4706955 0.54908043 1.6957241 7.7137313 -2.3432171 3.2912552 -5.923532 1.8831625 -2.4592354 0.71408993 6.0209026	Pseudobaptigenin is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone and in which the phenyl group at position 3 is replaced by a 1,3-benzodioxol-5-yl group. It has a role as an antiprotozoal drug and a plant metabolite. It is a member of benzodioxoles and a member of 7-hydroxyisoflavones. It is a conjugate acid of a pseudobaptigenin(1-).
6926438	-0.31674236 1.0015548 0.49448365 -3.0031042 -2.1950638 -3.9498615 0.44526255 0.66904134 -0.35350642 0.5543058 2.2815363 -1.8113751 0.2680494 -1.297679 -0.85221744 -1.9224313 -1.1319523 -1.2339207 -2.0690482 1.1943581 -3.0161586 -3.041595 -1.8314712 -2.3702524 -1.2495909 -0.1919183 2.1414716 1.7246358 -0.43369213 -2.9960613 0.12883921 -2.6661675 0.06401906 2.3375802 1.9949958 1.9015095 0.11716242 1.2853129 0.51712096 3.3706505 -0.4797696 0.30846983 -0.30411288 -0.63278955 -2.2263987 0.030857194 0.41138834 0.8096626 -0.91081303 2.4519634 3.3151224 0.034224764 0.94892406 2.2090373 2.866448 -0.13079238 1.7101535 0.47331008 -0.8890833 -0.32996196 0.56996495 -0.7712818 1.9197448 1.2542788 -2.7556064 2.2628503 2.5463364 0.8269646 0.8242018 -0.28939885 0.6590983 2.2294328 -4.001338 -1.1399767 -2.6173813 -0.7156383 -3.160574 -0.7110393 0.11651331 2.0744014 -3.0771987 -2.2185996 -1.7896057 1.5108889 1.8677099 -2.238234 -0.5783715 1.8427954 1.1144185 0.90300006 -1.1258153 0.6142314 -0.93816733 2.4831314 -1.2092417 1.1860105 1.512663 -0.06395701 -1.5420058 -0.33493698 1.5087829 -0.5514802 -1.7567545 -1.4525008 -1.0480875 -1.5026505 -1.8890452 -1.3116555 -0.50545883 1.9437677 -1.814294 -1.8055958 -2.3338778 0.5337299 1.4750432 -1.137599 1.4560716 1.788872 1.076322 2.006161 1.3869109 -0.48013663 -0.49445733 -0.75012577 1.0925442 -2.5986342 4.394686 3.8160224 -0.30512738 0.9564681 2.8436897 0.96437764 -4.05346 3.0595896 1.9829725 0.14213918 -0.35192657 -0.35147536 5.6226287 0.77998686 -0.4539618 -1.2498347 -0.25793895 2.601111 3.2890985 -4.1647406 -0.19006352 1.9187362 -1.2298996 -0.46268892 -0.6233772 0.10159823 -3.0184028 0.79501194 0.92095363 -1.1000179 2.3438005 0.5989099 2.5951722 -1.0961391 -4.0294023 0.4492046 -0.95633215 -2.7470589 0.30809844 -2.9150076 3.1866689 1.994576 -3.2137032 0.7241153 0.17288436 2.7075915 0.80041 1.1853449 -0.3057031 -1.9284306 3.8255417 4.420186 -2.2330334 -4.243125 2.176886 -0.06735378 -1.7583833 2.0468383 0.75753695 0.020803727 -2.0169284 1.4141173 0.8574132 1.9461464 2.7940197 2.711423 1.0891976 -1.2602837 -0.96945435 -0.27544338 1.6302435 1.0209335 0.6123417 -0.40729544 -2.2496972 -0.5475161 0.7797954 3.0155065 -1.1105388 -0.33707708 2.4910731 1.196486 1.1883225 1.506148 -0.27329463 -1.2426605 -0.5600695 -0.21673849 1.0346684 1.573726 -2.228943 -0.74572366 0.9498173 1.2784933 0.41019708 1.486353 -2.4589934 1.2608654 -2.7051797 0.15102592 -0.34320903 1.4543445 -2.5042377 1.7671568 0.08305682 1.4631579 -3.0038123 -1.2638011 2.011223 0.5929108 1.2125587 -0.5989076 -1.1745915 0.32057917 1.8976823 1.3900234 -0.21288201 -1.0906544 1.010932 -1.297709 -0.19526438 0.7392008 -1.7500359 0.24106425 2.5702329 1.3540808 0.07182735 1.5581313 -1.2782735 -0.20141599 2.045341 -0.99666417 1.3761711 -0.07709359 0.7748353 -1.8072503 -0.40038392 0.06529694 -0.27780908 1.2354453 0.2642735 1.7314053 2.6425827 -1.6410185 -0.3921545 -0.3294943 2.1266239 3.0238583 2.3124418 -0.648502 1.0419036 0.55692863 -1.0723107 0.08113834 -2.4160376 0.9993474 -0.34189323 0.88523924 2.4970837 -0.59933305 0.28420517 0.1926688 1.5123457 -0.45251906 5.1670556 -0.45281965 2.712885 -2.6155584 -1.3732142 -3.6008804 -1.5983987 -0.06553478 2.5527859 0.7319397	N-acetyl-L-alaninate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-alanine.
10047025	-0.677035 0.5860658 -2.7274194 -1.6803991 -5.98469 -3.7681086 -4.7951055 4.9541106 0.2371494 5.0642586 9.867999 -6.6840773 2.2231536 16.656452 7.660758 -2.079911 15.965808 -0.7616322 -17.666374 4.003524 -7.120998 -7.0657115 2.0938308 -7.5274696 -3.1250186 -4.0692387 0.63932955 15.202012 -5.4634953 -3.1904137 -0.9626477 -0.2353633 6.737149 9.418174 4.19627 6.6310444 4.539646 2.601538 0.38247338 -0.89182603 0.69613695 0.22885828 -1.172893 -11.118026 2.7492166 -2.3401828 11.852497 -6.245851 2.978527 8.380966 7.371395 0.046048462 7.2924085 5.9794145 0.3171174 7.397553 -6.865181 -5.2909727 -3.4700403 -4.006786 0.9994654 -4.938968 -0.47705114 6.835613 0.17120382 -2.3359227 4.1553226 3.2449646 3.1083026 3.2700255 2.2727447 -1.1280382 -4.192956 3.8145852 -1.8166935 -1.8729438 -8.600985 12.117988 11.771809 8.261784 -1.1880165 -3.2307625 3.0008988 2.579661 1.7836616 -1.3177478 -0.4599105 -2.4101465 11.92838 -4.815483 -3.2824955 -6.727745 1.7202936 1.2530788 2.619198 3.3540356 4.169218 2.71701 -1.6449805 2.0927923 0.31145126 -6.5228395 -4.6213045 -1.4411119 3.1967177 2.7533956 -0.65041864 -1.24315 6.1627903 1.4045701 -8.194983 -2.7850735 -7.4884095 -2.6452348 3.474914 -3.2897177 -2.3410642 -3.2431972 5.5294433 9.735072 4.4995413 0.12496882 -3.9355354 -4.6467795 6.477552 -9.894728 6.159525 5.875902 -5.964767 7.6814036 3.6884432 -2.3150947 -11.706224 2.4378686 11.135889 4.655432 -3.7544696 -2.4320118 5.243472 10.961829 -7.8359146 -5.64779 -1.2030153 9.522382 13.533856 -10.530757 -3.3486738 3.9350848 -11.179371 -0.36693388 6.3242455 -5.436885 -18.726034 7.8247557 -3.9259145 2.0195575 2.607953 5.030708 2.3985257 -8.889643 -1.3862619 3.1235027 -3.5040383 -7.2123437 7.304981 -1.4384409 12.192117 9.679391 -4.129949 -6.046566 1.9288579 7.2743216 4.5590672 -3.4873164 2.93987 -2.8071291 8.123822 1.9459175 -3.6159928 4.9978666 7.8952293 -5.198289 -6.271739 -1.7527503 4.2825212 -2.9620512 -9.696966 5.223389 1.3605484 0.8696423 6.2505813 -0.77490824 0.63536394 -0.9628953 -1.8058491 1.5989342 3.1860142 -6.1239305 -1.0498096 -0.75726354 1.0686357 -8.027425 3.796794 3.1371322 -5.8237743 0.48324403 -2.1024153 -5.1147904 6.891333 0.63964164 -0.95290625 8.925762 -0.5690354 0.5295536 4.6970444 3.0925295 -0.94046277 8.114381 -0.119116664 -0.6863129 3.361504 -8.264136 -5.617277 -2.2936387 -9.756251 -2.3186402 7.8668423 -3.162461 5.4689326 -5.6942286 6.936695 11.6225815 5.6668787 -2.6417012 -4.0512795 -1.0839859 -0.7600815 1.474441 0.339688 -6.0061364 3.4089203 -5.664204 -3.3666646 -2.7538164 2.178974 2.7830312 5.170601 -0.49358743 -5.8525105 2.7787473 1.8424637 10.224533 9.4126215 0.7826897 -6.6643605 -1.6378887 4.232306 -7.9168963 2.3750567 -6.823184 -0.57841927 -1.613967 -7.50587 2.4054356 -9.432725 0.6612567 1.0349796 0.512567 3.9036462 6.06658 5.5974994 -6.148571 0.05709295 12.330533 11.7681 -5.7714176 3.2807658 10.126535 2.9813983 -2.644426 -16.587275 -6.330278 -12.652795 8.647303 6.7759457 -6.5016627 -0.80464923 -2.2531223 10.824601 4.9449635 4.0502 1.5918939 13.592264 -4.678705 1.3036345 -7.123683 1.8830326 4.1621037 2.134134 2.3659482	Garciniaxanthone F is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10, 2-methoxypropan-2-yl group at position 2 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cyclic ether, a polyphenol, a cyclic ketone and an organic heterotetracyclic compound.
44566818	6.375477 5.032605 -1.3828766 -1.0711308 -5.236139 -7.8555326 -6.445176 -1.491891 7.1305075 10.2081 5.450611 -3.7837029 -5.3940663 12.986424 2.0679584 4.232988 14.189398 -2.97559 -17.491917 8.077205 -6.4562354 -15.770409 -12.524365 0.6144128 -12.382771 3.715907 0.28967908 16.517368 2.2137964 -6.6639905 4.6437135 0.45616287 -0.457598 8.1101265 17.817284 -2.9879937 -2.6392183 7.14587 -6.6171026 -3.8209877 -10.910887 5.289991 12.425477 -0.71352136 -0.67759985 -4.2119164 2.648002 -0.36641765 -2.3474898 10.724751 6.0896645 -9.771721 9.557224 -3.7696588 5.9966955 8.623927 -2.9812422 11.917902 -3.7266507 1.2603124 9.059233 -7.177059 -2.7140572 17.580122 -5.631958 -6.4491673 4.4193797 7.190213 4.289433 -9.755561 -7.980688 3.7136374 -9.121203 1.5319431 8.064217 -5.56549 -6.408385 12.248335 4.2301955 5.3823214 -7.709636 -2.743808 0.48242322 8.46889 1.8349928 -9.105215 8.472344 -5.8669243 13.044403 -5.471268 5.139331 -1.080325 -3.418591 1.530465 -5.32526 5.401639 0.5154285 1.0836749 -2.269344 -7.2581186 4.6213326 -9.915205 -10.985374 -0.44685072 13.098435 8.25731 -8.228435 -9.112345 -7.19772 10.296434 -10.080372 3.0508678 9.672797 -1.0229621 14.835965 -10.264173 -1.4781073 2.0615573 9.924041 7.3576455 3.4867985 4.2072067 -7.2874193 -4.1537004 10.448377 -17.80716 13.48269 5.8519883 -9.750691 10.424755 0.24530077 4.05288 -15.479033 7.923051 15.432571 3.3517587 8.088295 2.8255842 10.116893 12.08025 -5.4733477 0.5967265 1.3264107 4.5302677 2.7400577 -3.648378 -8.946404 11.06916 -9.902896 0.48389313 -2.3705273 2.710181 -8.138853 1.9018686 5.7478614 -1.1828781 12.74143 6.2742405 10.630117 -6.3917685 -13.415232 0.14653282 -9.378387 -2.8835292 -12.319015 -1.9678698 17.403572 6.7798247 -11.265451 -4.1992116 2.9607291 7.515068 2.3934197 0.41825056 -4.96621 -2.8191597 2.959686 11.209364 -1.9129436 4.4151664 -7.017293 5.4065146 -11.142445 1.674462 5.6756315 -1.1834049 -0.14482889 -4.474152 3.5795412 0.71378785 9.335342 7.196267 4.109132 -4.9016933 5.7252316 4.904922 6.326627 0.24539134 4.121747 5.695604 6.293148 4.618745 6.777081 10.727614 7.9568224 5.558411 3.2656643 -1.2592914 0.92115587 7.2421684 3.0837 -3.2019286 -9.07107 -8.800581 0.22358635 6.226984 3.6517587 -4.93169 -2.0501282 -1.1852072 4.6870522 -9.031251 -3.6582685 3.2467244 -0.46683633 -9.698477 -8.425917 1.4917195 2.5583627 5.802723 0.703303 -2.1660573 6.6398063 2.6228096 -0.043616816 3.883789 6.894289 2.4482994 -6.155031 -11.071057 -6.350858 -2.0043178 -6.267932 4.3869014 -1.8911583 -1.8466905 -0.8019175 4.6338315 -3.2505107 -8.718168 5.5236244 0.61427057 -5.043938 5.788038 3.2513065 9.937831 5.9978533 -8.741816 -1.4037316 4.1474557 -11.431686 2.4237506 -4.658376 0.094696864 -5.4272723 -6.508163 2.113069 -4.334242 9.143595 -0.02012011 -1.3952576 -1.824339 -4.4924994 2.7650301 13.720792 1.2603585 -1.2654668 -3.543588 -3.9673977 -3.5147436 -8.008343 -6.8232203 2.3390326 3.4111218 -0.8030294 -12.333298 -16.686419 -4.5966635 13.116115 4.950677 1.2286701 -7.7485003 19.58656 0.2032301 -4.419004 -16.156408 2.0772786 -4.954397 2.830312 6.134259	Agigenin is an oxaspiro compound that is (25R)-5alpha-spirostan substituted by hydroxy groups at positions 2, 3 and 6 (the 2alpha,3beta,6beta stereoisomer). It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a 3beta-hydroxy steroid, a 2alpha-hydroxy steroid and an oxaspiro compound. It derives from a hydride of a (25R)-5alpha-spirostan.
5284596	4.9033165 7.2829876 -2.259036 -2.6649454 -4.3611894 -4.3313518 -7.8438473 1.2106802 -0.5876622 6.070923 7.230949 -4.966336 0.8063792 11.767689 2.6166983 0.89540654 12.449124 1.1214101 -6.980438 5.4958797 -4.012987 -3.9318087 -7.248698 -3.699355 -3.5183337 -0.9366796 0.4380324 12.714886 -3.2634888 -2.3040304 1.443939 -1.9038255 1.130954 5.4093695 6.2444935 0.1574346 1.9298968 5.465976 -3.9070413 -1.380796 -4.34005 -0.24675699 8.362475 -3.2525249 1.6333226 -3.8016977 4.237438 -5.158335 -2.0716264 2.8199267 5.2723083 -3.361466 3.4174705 1.7099994 -2.494379 6.774587 -5.0645733 2.6351786 -2.218625 -0.4988933 2.6911738 -3.932919 -5.474996 10.384415 0.430782 -3.1793864 0.5479013 2.0022979 1.7486522 0.3842949 -0.29382557 -0.55330527 -0.21667567 -0.19245343 3.872901 -2.8925347 -2.716283 12.608242 7.96972 7.6827793 -1.1661365 -3.1684086 0.5835262 5.5135093 1.3162322 -5.6100035 0.18890351 -3.8964448 12.7444725 -6.394324 1.7168163 -0.6324268 -3.1323807 1.0098591 -2.6904128 4.5033016 -3.3353877 0.61014235 -4.6864448 0.5245163 0.9990648 -8.667013 -8.728985 -0.2777234 4.2924767 4.197921 -1.6170429 -6.294265 -1.90638 3.6208994 -3.4924748 -0.08513364 0.05268112 -1.7460692 8.865313 -5.017095 -1.8802704 -1.8764572 4.236458 7.2491264 1.4880105 2.270766 -4.781367 -1.0018173 8.537067 -8.969216 6.2391624 3.3595288 -2.2061315 5.647826 1.500681 -0.45982832 -10.600844 2.1292644 10.485068 3.4778275 2.5281582 1.5094645 5.5076723 6.9354296 -3.7650933 -1.4027815 1.516014 4.0397744 3.1112797 -4.302988 -5.5027747 5.019111 -5.2113843 1.3396599 0.7510712 -1.6662412 -9.432801 2.8185468 0.10552867 -0.130036 3.460419 3.941429 3.4566185 -4.358482 -4.3450823 1.1660011 -5.611097 -4.128502 -2.138152 -2.2076018 10.093404 3.9877088 -3.5436106 -3.5788023 -2.2339854 2.0944712 3.21671 -3.2301688 -1.4062104 -0.21919943 0.9478967 3.0854034 -3.1680565 5.6620464 1.2529491 0.33597586 -7.38976 -0.98306084 6.2352753 -2.6310122 -4.3508377 2.04434 -0.5856874 2.1882055 6.2540717 1.3293707 2.014918 -1.5317608 -2.4104335 2.4980092 7.063684 -2.7335734 2.0444007 3.0791523 3.7386312 -4.1217413 3.9588366 4.449399 3.487602 2.246584 2.7000391 -3.4738512 2.5144238 4.0406294 0.46958745 1.7710811 -0.82308865 -4.6195583 3.5645556 -0.4963577 1.5734434 -3.5017035 -1.1439852 0.6967233 5.3005724 -5.391829 -3.6327088 -0.33087137 -5.4965878 -4.651578 0.72953486 -2.6239333 0.9868165 -0.68182874 2.922882 0.43569607 6.2705803 -1.7331871 0.40157923 2.029786 0.20897993 1.5714755 -2.3720102 -6.099681 -1.6282874 -6.904281 -6.3024096 -0.19756867 -2.7219782 -2.1365752 0.67470944 2.7488291 -3.1643791 -1.1155374 4.049818 5.60071 2.782601 0.435533 -0.77154803 1.0063215 4.7521763 -6.4832244 0.5778976 -3.5112782 -3.743001 -1.8248184 -4.7672563 -0.48309827 -8.502624 -3.1761405 1.4157704 -1.0852249 3.8144221 2.9974034 0.788802 -2.477442 -2.4561574 10.021239 6.970924 -2.7689266 1.0267208 4.4754467 -3.5234022 -4.6700196 -14.331513 -4.7817693 -7.430442 4.2838564 2.9257145 -7.309577 -4.780377 -0.982925 8.519145 2.8728411 0.9473875 -1.4096116 12.341514 1.7847286 -0.50546116 -7.5782037 3.272788 -3.6993399 1.8251015 6.493672	Naloxone is a synthetic morphinane alkaloid that is morphinone in which the enone double bond has been reduced to a single bond, the hydrogen at position 14 has been replaced by a hydroxy group, and the methyl group attached to the nitrogen has been replaced by an allyl group. A specific opioid antagonist, it is used (commonly as its hydrochloride salt) to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant and an antidote to opioid poisoning. It is an organic heteropentacyclic compound, a morphinane alkaloid and a tertiary alcohol. It is a conjugate base of a naloxone(1+). It derives from a hydride of a morphinan.
23665591	1.8927903 4.312029 -1.0247239 -0.92139626 -2.902482 -5.400677 -2.382092 1.5586982 1.4520653 3.1299908 2.9980702 -2.8172789 -0.64485365 3.1199985 -0.7429905 -1.3369185 3.171659 1.5021691 -3.7967877 3.1758368 -1.6800485 -2.4614305 -4.503635 -2.7518466 -2.4358573 0.43295714 1.228672 4.893485 -1.421911 -2.7891371 -0.16222528 -2.552453 1.0089046 3.1788714 4.5742874 0.8283857 0.35213637 1.0640502 -1.4341816 0.9190655 -1.3799843 0.69962996 2.456838 0.060952406 -1.0355111 -0.37291345 1.2270817 -0.64555866 -0.8075836 -0.27222008 4.095842 -1.5468299 2.8703659 2.312319 0.4564488 0.42287913 -0.9550375 -1.1258415 -1.0765948 -1.07564 1.4345385 -1.2411405 -2.1872895 2.9781964 -1.0669109 -0.509088 1.5244544 2.1950107 0.49217498 -0.81137383 1.3247082 0.7265674 -1.8011858 -0.97013885 -0.05118177 -3.4818394 -4.009983 4.49937 3.348511 2.1249793 -0.844136 -3.1995583 0.5749587 2.6113534 0.7844483 -1.5289401 0.26191512 1.0523245 4.516744 -3.6448543 -0.10965274 0.65932477 -0.07634166 0.8504027 -3.8336678 1.8576121 0.4171432 -0.24486463 -0.7908219 -0.7026845 1.2468508 -3.6410482 -4.768141 -0.24199909 1.4067965 1.1477286 -0.6925963 -1.6277051 -1.0651313 3.0416489 -1.1606401 -0.018432707 -1.0104269 -2.1090174 4.2124143 -1.6246547 -1.7348479 -0.111065544 3.2294738 2.9008894 3.4916034 -0.87275493 -2.7869444 -1.1677363 3.5936196 -5.4536347 6.3068476 3.3623695 -1.2237134 3.8530483 1.9178487 -0.52825284 -4.8281417 2.976425 7.199005 1.7292175 4.0329213 1.5075122 4.446445 4.255168 -0.47878584 -0.31670082 1.4060667 2.6885343 5.322027 -2.6417065 -2.787434 5.907766 -1.3946084 0.48341742 2.2854755 -0.8587754 -5.857945 -0.69616723 0.11291772 -0.6477301 4.6028743 2.2394037 3.1554973 -1.9039608 -5.808719 0.7796747 -4.7505755 -1.6722357 -0.28914237 -3.4012082 8.494971 3.408883 -4.1760163 -0.8019963 0.6501269 1.0241144 3.365368 -0.13989013 -0.3595345 -0.31185946 2.2606885 4.130316 0.56333 3.4272404 0.026492085 0.35834157 -4.4865327 -1.65168 0.59269464 -2.6434164 -0.6202888 1.0519174 0.6925724 0.4167721 2.9408548 2.6354244 1.748439 1.2040935 -2.2009485 3.2891173 3.0643072 -0.8679621 0.7513925 1.9407845 0.5279548 -2.7304597 1.4386071 4.774185 1.4821875 0.40186328 1.6127009 -3.4885292 1.3148555 1.2930266 1.2940558 0.40937564 1.0842342 -0.8078811 1.3793724 0.39936668 0.31196472 -2.3815503 -0.30974993 -0.75106585 1.8892642 -3.2398977 -2.190942 1.7111477 -4.5194955 -3.089895 -0.48995936 -1.3450754 -0.91435575 -0.94552946 2.8116906 1.5538063 1.8771615 0.5961261 -0.12573901 -0.31509003 2.13934 -0.20560306 -1.7882569 -2.1577568 -0.2750548 -5.2321563 -4.608595 -0.61385536 1.5556321 -0.8171359 1.5201701 1.7004555 -1.5781662 -0.7390804 4.8501678 3.969684 -0.66137064 0.44224048 0.49061474 0.212597 3.1840415 -4.573208 -1.9816145 -1.5588384 0.21007079 -2.67275 -1.3928293 -0.51535666 -2.928802 -0.6958159 1.7020181 0.20577222 2.9879546 0.6209781 0.41494212 0.2699884 2.2068741 3.7350216 3.629247 2.1102147 1.7000521 -1.4330062 -2.4584696 -1.5014666 -4.610541 -0.1315288 -2.6833525 0.18613563 3.1158447 -2.734376 -2.6576414 -0.16430086 3.8749397 2.1108978 2.3873003 -1.1041166 6.177663 -1.2270857 1.3104815 -5.041022 0.9285595 -1.319705 2.9623797 2.3908088	Potassium clavulanate is a potassium salt having clavulanate as the counterion. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes and has only weak anitbiotic activity when administered alone. However it can be used in combination with amoxicillin trihydrate (under the trade name Augmentin) for treatment of a variety of bacterial infections, where it prevents antibiotic inactivation by microbial lactamases. It has a role as an antibacterial drug, an EC 3.5.2.6 (beta-lactamase) inhibitor and an antimicrobial agent. It contains a clavulanate.
91972193	6.6512265 68.83878 21.96284 -32.663216 5.1341205 -108.994736 -1.9056851 29.05304 25.320421 28.56095 25.639248 -54.15874 -35.27019 15.64462 8.00423 -20.813192 19.773851 -5.1852393 -140.93419 58.46021 -56.641224 -85.16258 -50.22536 -70.96012 -51.585487 39.587097 15.397258 63.84396 -19.398493 -46.798496 16.0787 -32.751354 0.6515087 61.898705 99.255486 24.738615 -33.76581 100.9698 -8.931542 25.24596 -63.945084 -7.070287 -8.760188 -14.48641 -63.211365 -5.925187 -12.680113 39.00343 -15.677282 106.40889 66.44805 3.1780877 59.04708 28.7065 77.60636 -21.938255 -1.7181331 38.328598 -21.503624 -26.3577 15.557724 -79.68304 20.09968 94.331696 -2.7028937 1.2296687 23.474072 8.150546 20.280968 -29.607204 -3.021183 18.884338 -69.196815 46.337307 -5.4093666 -14.121739 -73.42448 75.2202 3.2101138 27.299543 -68.73738 -40.45408 -15.006121 36.82941 31.41419 -20.848461 58.332924 28.890009 90.529205 -36.093365 5.6877027 15.392996 17.024042 8.699992 -7.551979 -9.804144 49.058605 -0.3107385 21.764395 9.890335 67.79452 17.790163 -79.97444 -16.644579 0.7102377 29.904278 -1.5964177 12.511065 17.819756 64.20047 -53.00396 32.989056 -19.085531 -8.921963 70.516685 -36.748867 -30.442078 35.011517 70.35057 60.702114 77.41289 30.90133 -93.35818 -18.564339 41.89931 -129.28601 96.13225 86.83703 -45.825283 58.692127 49.178898 -2.9739788 -76.33991 87.33448 125.81188 0.6689187 41.165466 0.922737 122.72441 53.20508 -54.986034 0.5963192 9.785955 41.857624 135.53195 -100.67477 -45.06267 111.371155 -78.23565 18.463633 50.057438 22.645975 -76.40834 22.230625 -18.637207 47.157356 110.26078 93.204926 135.02695 -25.748983 -109.71206 8.4618225 -67.33366 -30.35126 46.868347 -14.404572 148.58907 56.74639 -67.477844 26.99991 50.9557 82.37928 33.427567 -11.04805 -26.71211 3.2589517 120.62997 76.90435 -57.99825 -56.761906 -35.715443 6.1397276 -66.05964 12.325615 43.877434 9.597264 5.202249 -23.979033 42.890057 31.249113 42.9334 81.938255 6.5626545 18.724295 2.3169255 37.168217 26.844437 30.793655 20.79482 10.8492985 -31.568815 -9.810597 47.31211 72.10768 40.054398 -27.68298 -0.76011264 0.009736098 6.5217676 48.97964 4.13902 -14.831383 -14.469445 -44.788918 -17.71039 29.648952 -40.997074 -4.6647034 65.40014 -34.564007 -26.35944 16.662142 -22.614103 67.25805 -97.169174 -35.37169 -61.10062 25.685791 -14.237919 47.112232 7.8337617 27.407522 -13.193996 -17.825655 3.089545 2.2922843 95.00044 -0.24975716 -78.03853 -30.98675 -11.960463 -14.704581 9.868245 -19.113335 63.03035 12.000842 3.7848907 -41.104618 -26.307623 14.797327 45.628525 12.293272 -29.616411 31.102997 28.913086 24.783455 25.83645 -92.69379 -47.08531 6.854189 -24.4225 -48.757355 14.277541 -21.315872 41.34658 -20.346544 33.46516 -10.260433 67.024864 -30.110138 -11.247504 -4.078498 6.1522565 0.058961555 77.43443 102.81966 -28.621508 -58.47002 50.415695 8.135914 -11.39488 -18.63814 -8.566625 -2.4197912 72.902466 -24.233232 -17.071722 -23.88074 67.02851 19.83328 53.074577 -29.390907 102.4264 -18.461403 24.600863 -100.80814 1.2438663 -19.000284 53.97476 46.421925	Galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate is a lipid A where the free primary hydroxy group of lipid A has a branched octasaccharide attached. It is a member of lipid As and a dodecanoate ester. It is a conjugate acid of a galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-).
6991974	1.1396314 0.98305285 1.7943772 -2.7879384 -0.38630265 -3.120579 -0.8447672 1.6602814 -2.2629678 1.6459156 3.7241087 -3.847583 0.13986495 -1.5794356 -1.7547671 -2.0001886 -2.6261404 0.49326545 -1.8532379 -0.12367559 -4.2540917 -2.8519022 -1.833606 -3.787633 -0.29359305 2.0828643 0.9444842 1.2326639 -1.0187516 -2.8374796 -0.41367385 -3.5947533 -0.64575857 2.1391091 2.2965946 1.4043748 -0.7719052 2.4884648 0.5225923 3.8821423 -1.5768245 -3.800007 -0.11046101 -0.42110443 -2.4672227 1.3839407 0.08478522 0.83965063 -1.1047096 2.2224526 3.8338668 0.32380316 1.7354951 2.0482152 1.4445467 -1.1942428 1.9870619 -1.1939209 -1.16786 0.027301729 -0.15232757 -2.2764466 1.144897 2.8170142 -0.06716144 1.5985159 0.704466 -1.1601202 1.1325917 -0.3981734 0.23135084 0.5300102 -2.206852 -0.2816223 -2.046497 0.19342522 -1.2373905 0.52349246 -0.48011708 1.6444377 -2.0553281 -1.6676424 -0.15687777 1.9394467 1.1070894 -1.6894312 1.3660014 2.2844543 0.9965578 1.1335152 0.3347484 1.7983931 -0.26235828 -0.21038875 -1.7715085 1.2766675 0.39757675 -0.0538845 -0.059065998 0.40034842 1.2913108 1.0533438 -1.874677 -1.0940422 -1.9566406 0.3403132 0.33308953 -0.6263055 -0.37932056 2.1069736 -1.4801707 -0.9810694 -2.0877259 0.13352686 1.8224813 -0.39502102 0.8825835 0.6560868 3.0702324 1.5656645 3.5573206 -0.012254886 -2.360433 -1.012488 0.10714329 -3.0371056 2.9764354 4.08082 0.43906686 0.1961952 3.8431118 -0.6415823 -2.6142602 1.4470035 1.5066372 0.41248178 1.2471873 -0.16075309 4.7487087 -0.7390114 -1.1753521 -0.1869627 0.9830166 3.2172976 3.5074315 -3.1463966 0.29349515 2.4311428 -0.87637657 1.1591823 -0.36557236 1.3018643 -3.5880024 -0.34287667 0.48967892 -0.020522544 2.6621006 1.8858715 2.4525108 0.33382887 -3.273704 1.390853 -0.81725293 -3.1653066 1.5212736 -3.0116234 2.4191363 1.5732521 -3.0623908 2.5654845 0.7853725 3.4199324 -0.3699654 -0.30198628 0.20621738 -0.8488873 4.090295 2.0421233 -2.0305517 -5.4108124 2.631825 1.0539625 -1.8958135 0.75968474 1.697108 -0.1948079 -1.8151869 0.576345 1.772475 2.790512 1.921702 5.1744256 -0.7201388 -0.8059108 -2.5889502 0.77740175 0.07774256 1.5744822 1.242311 0.29342836 -2.6813085 0.10436289 0.68932873 1.8701698 -0.23880613 -0.8494301 1.335011 0.266751 0.9109503 1.9666762 -1.4833748 -0.7011477 0.22046557 -1.2217008 0.87000114 0.18398616 -2.4986775 -1.1298363 1.5848166 -0.24223845 -0.2162525 2.1829588 -1.5325992 1.1675677 -5.088229 -0.16862953 -1.3642575 -0.6316698 -2.7695918 2.272511 -0.54373294 1.897115 -1.9647461 -1.5978874 2.3262622 -0.5012307 2.9274263 -0.5546272 -0.18442489 0.947376 1.458019 0.20046918 -0.018950433 -0.7872647 1.2107229 -1.1870371 -0.43728882 1.1986234 -2.819544 1.8061352 2.4505477 0.91199446 -0.20744716 1.9664663 -0.21964233 -0.31617287 2.162797 -3.272592 0.63956416 -0.8684086 1.2321064 -1.2548544 0.2566825 -1.1227971 1.6435356 1.549682 1.3318875 -0.60449684 4.2562485 -0.4210904 -1.0385422 -0.56915885 1.6466063 2.0731606 2.4626758 0.20659211 0.8463601 0.024815917 -0.37601537 -1.6019924 -1.6703101 -0.50503194 -2.3139224 -0.48872676 3.4011438 0.6124089 0.0526184 -0.2672288 1.9176241 0.63954943 5.006576 1.7077487 2.1731303 -2.1623592 -0.026573002 -3.3086095 -0.3024762 0.06623511 2.3549662 1.4618939	L-2-aminohexanoic acid zwitterion is an L-alpha-amino acid zwitterion obtained from L-2-aminohexanoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-norleucine.
5098711	1.505295 2.0318882 1.2545295 -4.661777 0.5604393 -3.0585756 -1.420866 3.7138166 -3.1305182 2.1927524 2.9820135 -3.5483563 1.2089632 -3.5274856 -1.5418612 -4.0251803 -0.22620699 1.2200907 -4.2252464 0.8750294 -4.397489 -4.253131 -1.2208164 -6.9073567 -0.7643731 3.966277 2.676347 3.17263 -2.9063795 -5.078223 -1.0320603 -4.164959 0.09313603 4.2623525 2.4062958 3.2111058 -0.9792809 7.145737 -0.20341714 6.38494 -2.6360412 -3.5419652 0.4685683 -0.7837974 -5.415818 0.750147 -0.7353357 0.90366805 -1.1071304 3.057899 4.311561 1.8069965 3.248365 4.0557094 2.837983 -2.2610362 2.6769736 -1.233036 -0.40389276 -1.6425384 0.033591926 -3.7543514 1.7370412 4.36573 1.5765969 0.75749505 0.9723285 -0.77833104 1.8897278 -0.48568335 0.8033812 0.66859454 -3.9344869 1.4779451 -2.3480182 -0.68011767 -1.353276 0.73726416 0.10629552 0.94513535 -3.5137253 -3.6105464 -1.3092855 3.3291879 1.9188249 -0.9710303 -0.0972352 2.7020514 3.7690146 -1.7116028 0.45102108 3.6199186 1.2725117 1.7239294 -0.007155493 0.29480952 1.6412753 -0.7635895 1.3543779 1.9561155 2.475479 1.6279597 -2.8559067 -1.0701041 -3.8070457 1.3479468 -0.15892817 -1.0895109 0.7675912 4.4679704 -3.2711146 1.3082474 -4.1930394 -0.29260796 1.0151755 -0.6153478 0.72175443 1.689456 1.6300857 4.0440617 5.4503193 -0.11062609 -2.7392087 -1.1600754 1.3156368 -5.7633514 4.023528 4.877395 0.84455115 3.382855 5.813106 -2.2934961 -2.6096077 2.8773236 3.4844654 -0.6418192 1.4340329 0.46482933 8.596942 0.4210899 -1.8572081 -0.3061577 0.24154612 3.966605 5.294706 -7.234726 -1.5302476 4.6902046 -3.180154 1.1420472 1.5305151 -0.025402512 -3.5326889 0.77460873 -2.0118926 0.5397695 4.6368732 4.286176 6.395614 -1.1243997 -7.2104073 1.1009547 -2.9731042 -4.089454 3.4575655 -2.7111948 3.4608133 4.093218 -4.2524686 2.9434884 0.89417404 3.615552 0.4040463 1.4198592 -0.45135003 -0.78684324 6.237128 4.0621524 -4.920789 -6.639335 3.0600524 0.35336137 -2.7760847 2.2866614 3.741025 1.7928137 -2.0110004 1.078288 1.5317425 4.528955 2.7767432 6.1266284 -0.9258175 -0.33816582 -2.2149832 0.43070912 1.652927 3.7395082 1.8266752 -0.636221 -4.3368545 -1.165706 1.9074773 3.6507812 -1.2047576 -2.9856977 1.4585153 1.7658165 0.8578524 2.150063 -1.7495244 -0.3062466 1.9908268 -3.5931273 2.018217 -0.33900464 -5.2935967 -2.4688983 2.887001 -0.31958807 -0.7536839 3.7161345 -3.4549549 2.9860365 -7.5436645 0.8662075 -0.8072021 1.4202088 -4.3649917 1.7313834 -0.6900569 0.6471506 -4.4530745 -3.2844205 1.5098084 1.1441045 5.1367445 -0.47494352 -1.133085 1.0517467 1.690388 -0.4441818 0.5178896 -0.8816923 2.0417874 -0.703956 1.4492253 -0.19355506 -2.5035958 2.5520124 5.0984387 0.4094613 -0.9934255 0.93220603 -0.5689317 -1.2512391 4.5618677 -2.6489024 -1.9074256 -3.3244011 1.9567116 -4.275619 -0.5292115 -1.6711043 1.7824638 0.81604916 0.22985898 -1.3811953 4.6323485 -2.186304 -2.4949584 -0.56208414 3.8227065 3.2776146 1.6086147 2.1148686 -1.2725952 -1.3406619 0.9124216 -1.4913893 -3.4217272 0.2616281 -0.7302919 -1.4354649 4.7842803 1.2203712 1.2715302 -0.4861933 3.2583227 0.47091812 7.409764 0.5331102 3.857934 -0.3519332 0.5795367 -5.22761 2.0023963 0.48829034 3.6064417 3.0162745	N-octanoylglycinate is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-octanoylglycine. The conjugate base of N-octanoylglycine; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-octanoylglycine.
91861579	-4.8766108 5.1498995 2.353758 -0.66661626 0.66086614 -21.110624 2.0418136 -0.10552203 10.842285 5.866804 2.5398908 -5.221353 -8.430309 4.0080423 6.2134185 -4.0840316 4.213075 -9.508208 -22.422363 11.767369 -7.5628805 -15.847333 -10.84113 -5.9895763 -6.8653784 0.14213964 3.5791771 7.173526 -1.2203246 -6.026405 1.5837531 -2.584164 2.3572874 10.301941 13.676303 2.8986511 -5.9702854 10.831499 2.3801613 -0.10587489 -8.612212 5.470916 0.26231772 2.454117 -4.764232 -0.89983314 0.90025383 5.9462295 -2.4286568 21.16027 7.5332026 -1.6805726 11.99864 4.5097475 13.659438 1.076622 -5.2107744 10.8324585 -3.991988 -4.1581025 6.386804 -6.782059 2.1796312 4.9796605 -9.077533 1.7960181 6.119406 3.3607075 0.8203343 -5.2675414 2.1031597 3.3664634 -11.053416 2.7375228 -1.7481517 -7.652416 -18.517738 11.028475 2.24118 4.387926 -9.388815 -7.946795 -6.1020746 4.157573 5.8908353 -3.9758945 5.707743 3.472849 9.7577715 -1.9788203 -1.5959004 0.742449 -1.7710207 6.715366 -2.3605173 -3.562648 11.428624 0.628135 -1.0409577 -2.421427 7.1166253 -0.06470477 -14.60787 -0.28946167 7.7931933 2.4527316 -4.3977304 -0.66814566 2.3063173 6.4436884 -11.35119 5.2372274 2.364991 -1.9809153 13.048684 -8.672515 -2.8216558 7.294141 8.032679 10.875479 9.001555 3.549089 -10.723923 -6.117953 9.316598 -16.96452 17.990627 7.4721737 -10.679147 9.043818 1.4715208 4.9674864 -13.227068 18.533371 18.274254 2.9700992 5.6042213 -4.3366137 17.771517 13.314303 -8.352161 -1.1530029 2.632695 4.8951874 22.95243 -9.255526 -7.8844976 16.851469 -11.569555 0.733727 7.9296107 1.8944346 -7.5395045 3.0919623 1.4978397 4.3474207 17.787178 8.999891 20.129889 -3.6847043 -18.4245 0.453027 -11.109781 0.3996291 5.382743 -3.4141135 25.616072 7.5455055 -13.879621 -0.25031674 9.568642 11.671931 9.486347 -0.94128156 -3.6246965 0.008721143 16.490423 16.325315 -3.8641508 -3.836777 -9.128615 4.791105 -9.713359 1.6275303 1.7270106 -1.0989506 1.3626077 -6.0595274 4.880714 0.30254957 8.28185 6.1220713 4.6955833 6.7305193 0.8145589 4.80197 4.6230707 1.6411471 1.8184391 1.9538966 -1.8686395 -5.146923 7.044993 14.168759 4.6422215 0.4179411 -0.32849777 1.4599123 0.66081023 8.726851 0.28941852 -2.7836301 -6.607238 -2.9890873 -3.2459986 8.591666 -3.0305102 -1.8582628 3.729238 -4.8078914 -3.0073524 1.573373 -4.3434772 10.076834 -4.4093275 -9.260083 -8.327276 6.501429 3.3815837 7.120537 -0.6883819 4.6202927 1.0230451 1.3738546 -1.6074867 1.8186929 9.73485 -0.9172385 -15.434265 -6.280696 -1.5369631 0.026202887 0.0461452 -3.2140408 6.1359754 1.9110584 4.092877 -7.39618 -4.301765 -2.0887227 3.5084803 4.562901 -4.741008 5.119178 2.8746157 6.313529 1.1210085 -13.690439 -4.7814465 2.9578507 -4.705784 -7.3827314 2.719646 -1.6265324 1.2125401 -5.2986717 5.6501293 7.691857 10.225744 -1.9933906 1.2484777 -0.8438315 1.8248806 4.4656916 15.487217 11.610079 -2.2570586 -7.0365458 8.810363 5.6155105 -3.1327307 -1.1980948 3.0016007 2.973771 12.056006 -10.6561575 -2.894803 -2.5321536 13.271569 3.515511 9.877789 -8.579072 18.12755 -3.0992541 3.2966242 -16.392517 -3.5637212 -3.082227 10.283418 4.531632	Beta-D-GalpNAc4S-(1->4)-D-GlcNAc is an amino disaccharide consisting of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-galactosamine 4-sulfate and a N-acetyl-D-glucosamine.
91846689	-1.4389651 7.126855 2.883746 -2.8116975 -0.96807146 -9.74899 -1.2323519 0.1383226 3.366184 1.374609 1.3472435 -3.026324 -5.3715715 2.336792 0.9969862 0.068813354 1.4014323 -2.5331905 -13.187202 5.807653 -4.6503487 -7.195469 -4.860028 -4.393169 -4.375451 1.9006163 1.4781202 3.2613614 0.09344119 -3.8625648 2.2483346 -3.193044 -1.1285578 4.428305 8.598429 2.4828544 -2.2691448 6.411127 -0.87441146 0.14241166 -5.21588 0.20060001 -1.4060289 -0.9558602 -2.7298818 -0.30346203 -0.7190778 4.4566445 -1.2844093 11.171609 3.831721 0.19908401 4.211205 -0.0067590065 5.4739366 0.22824489 0.88863796 5.4748325 -1.4838946 -2.379011 0.9872319 -5.858196 3.3690019 5.4743557 -1.710916 -1.0809659 4.2314305 0.60918045 -0.3082614 -1.7352941 -0.13615933 3.8931792 -3.540163 1.7917588 -1.33517 -1.4400649 -6.0936093 6.452929 0.072402 2.6757607 -5.6245584 -3.2099385 -0.43883526 1.7973328 3.6514628 -2.3738093 5.861258 3.3308995 7.722459 -1.9475025 -0.3612308 -2.0763617 -0.6647036 0.08809539 0.3741532 0.6095716 2.0858364 1.6365439 -0.37563628 -0.29825413 5.4157863 -0.12209619 -6.2255893 -2.5117013 3.572577 1.0027516 -2.04053 4.287513 0.5037372 1.8750659 -3.2486455 -0.14881733 -0.19721717 -1.938098 7.4041476 -3.8773377 -4.9825234 3.2382417 4.9809556 3.2449706 4.28316 3.0594208 -7.792185 -1.7075781 2.3320804 -8.401396 6.769851 6.573547 -6.141726 3.4428337 1.1978307 1.8231628 -5.9117355 6.3753533 10.832451 0.5883458 0.998642 -0.45529354 10.103246 4.456969 -5.2838635 -0.70341337 1.8501564 3.4851885 11.604498 -7.1124024 -2.7946627 8.211342 -5.90097 1.4904001 4.2035117 1.9761474 -6.090647 2.3973982 -0.38256952 3.3702567 9.165357 6.83679 9.663947 -2.8487234 -7.796762 -0.10526528 -3.4170558 -2.0544822 4.0700464 -0.56971484 13.522633 1.4926267 -3.5006166 2.8158436 3.3668814 5.54966 3.5286562 -2.995514 -2.562361 1.2870508 9.288987 7.7129507 -3.6686609 -3.357048 -4.7206693 -0.67212486 -6.509763 1.50997 2.487347 -0.657748 2.332197 -1.5993794 3.3430762 1.5302652 3.7095091 5.079856 0.16119249 2.6264274 0.8504498 3.5983477 2.6156864 1.9627566 1.3192962 0.30687377 0.532048 0.17149886 3.783995 6.4627266 3.7272148 -1.8612292 -1.9399594 -1.3679705 -0.5732024 3.143141 2.6019385 -0.8237826 -3.0714898 -1.8943866 -3.0042639 3.9141834 -1.8738344 0.6677073 4.6900268 -3.910662 -0.7045563 0.34758508 0.5311508 6.4702845 -6.05759 -4.150833 -4.549816 3.4092581 0.008230455 2.8350399 0.9225038 2.1075706 0.74960726 -0.8530102 1.3275279 -1.6952146 6.1475697 1.3225614 -7.779297 -4.081182 -0.98456436 -1.9104836 0.39083433 -2.2159264 8.221599 1.5116953 -1.6254102 -3.0426874 -1.1719822 1.1264937 3.7054386 2.7330382 -1.7412286 3.153591 3.3793073 0.63599974 2.086232 -7.738937 -3.2678165 2.5371096 -2.2694063 -3.5981655 2.669863 -0.32487914 2.228931 -1.9045503 3.9482093 0.5523981 5.2134056 -3.0008738 0.68157053 0.9187933 -2.6904275 -0.83195555 9.028739 10.214872 -0.9892474 -4.52101 3.5011473 2.457231 -0.059665345 -0.35467303 1.0272179 0.44409204 7.5570283 -3.5186632 -3.8139822 -0.3880169 6.6827707 1.6420363 2.6331768 -3.1359274 10.46897 -3.6176817 1.5950673 -8.93421 -2.260545 -2.3325334 4.6347027 3.236385	1-O-glyceryl alpha-D-galactofuranoside is a D-galactosylglycerol that is alpha-D-glucofuranose in which the hydrogen of the anomeric hydroxy group has been replaced by a 2,3-dihydroxypropyl group.
25051133	-5.582459 11.302858 6.876 -1.468416 0.9938554 -33.524597 4.14857 -0.77644765 20.022264 8.051879 -0.29984215 -8.55834 -15.70232 9.421262 8.474851 -5.105386 8.930359 -15.493695 -39.28566 18.958757 -9.641369 -25.689028 -19.353605 -8.825173 -14.230656 3.3553846 5.2999887 10.438487 2.4430616 -10.458373 4.368091 -3.6979032 5.274326 15.001355 27.740099 0.7521339 -9.148841 17.307112 4.809036 0.6090659 -18.022676 7.2710185 -3.038358 1.9864681 -5.470341 0.18139541 -1.5751384 12.802233 -2.2049978 35.624523 12.421993 -5.3747582 17.453066 3.522725 25.891668 -0.2509977 -6.440708 17.051897 -6.27687 -4.534199 8.045539 -12.289748 2.598521 8.941622 -11.062257 0.41410393 8.243874 6.639098 -1.4093617 -12.363651 1.6339558 8.024542 -18.180874 6.7722063 -0.50451994 -11.498264 -29.151133 18.289906 -0.9905402 3.7315986 -16.33878 -12.551798 -9.903566 5.1683354 9.926214 -4.3074956 15.43653 4.798204 14.097845 -5.2771587 -2.1499417 0.13006659 -0.63939834 7.1121235 -3.4178405 -8.127688 14.911154 5.0026135 -0.39479405 -6.181138 16.644958 -1.1919348 -23.697798 -1.2209198 14.852803 6.4369984 -2.9933157 2.658229 3.1660786 9.153074 -12.943953 10.378623 6.068834 -3.3895628 24.514051 -16.5007 -7.1835456 9.5612545 17.036816 14.318565 15.52021 5.8688073 -19.216436 -6.2237973 12.008951 -32.33938 27.827345 14.070244 -20.547466 14.13608 0.34318718 8.332394 -21.964573 28.927496 35.414433 7.169257 8.213332 -6.016853 28.079302 23.212618 -13.955194 -0.53952914 6.4842257 8.382827 37.601982 -14.115624 -13.037454 27.972681 -21.658731 3.52799 14.354609 7.09743 -16.834854 7.286539 0.7927723 8.972161 31.403217 17.389204 34.156876 -7.319839 -31.808008 1.1826898 -15.699883 -1.4741195 10.22977 -4.844693 46.864586 13.329989 -19.542261 0.12438647 13.283197 19.024502 14.645462 -3.7327785 -5.6909056 0.36957926 23.494816 22.794676 -5.696312 -4.099269 -17.709307 3.8477542 -16.553734 0.9227355 1.8388081 -5.9885798 4.705221 -13.563893 6.364881 -1.2320082 11.806095 8.893985 4.4298124 11.249692 1.1192049 12.636514 3.4893987 1.9937309 3.8572776 4.2139163 1.1003788 -3.1070077 9.168274 22.917881 8.574262 -1.8503276 -3.0833633 1.1733558 -0.56678 13.520244 3.4052477 -4.3624926 -12.322718 -6.4773374 -8.497204 14.45483 -4.521648 0.054447673 8.693612 -9.870747 -3.6623037 -0.35668966 -2.1811612 16.729517 -7.3579354 -15.829237 -16.130913 6.1849413 6.84068 9.225091 -0.38253695 4.233657 3.70686 2.378965 -3.7902427 2.678355 17.545013 -1.6810174 -23.816965 -10.4453125 -4.9159994 -1.5343356 -0.55193 -4.9801383 13.908827 4.0464816 2.89415 -11.730458 -5.0845623 -3.0555184 6.262227 5.8323417 -10.82342 9.414153 10.556962 13.557177 0.47016096 -24.607508 -10.691962 6.0517545 -11.385062 -11.841109 4.296436 -2.4810395 3.3238933 -6.974317 11.876934 10.357904 17.883583 -4.3579636 1.9824739 1.0311776 2.631572 2.345749 25.799124 23.696533 -3.1157014 -11.488999 12.714475 11.489837 -0.07719928 -4.022862 4.489127 0.6425847 17.108912 -15.597913 -9.610058 -5.9867187 20.759493 5.8509393 10.004803 -10.626758 29.53735 -2.9179137 7.5168347 -26.384369 -4.419102 -5.9235044 14.763871 6.8863115	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, joined sequentially via beta(1->3), beta(1->3), and beta(1->4) linkages. beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc with beta-configuration at the anomeric centre of the reducing-end N-acetylglucosamine residue. It has a role as an epitope.
444539	0.2688237 3.5608814 -0.5237473 -2.211123 -0.17440848 -5.021303 -4.264612 1.5021064 -3.8382378 2.2391958 5.1237645 -2.875245 1.9587228 1.8156005 2.22535 -1.5010693 1.5847411 0.39130393 -4.5353713 3.0876935 -2.1913843 -0.98998857 0.2721061 -4.5257 -1.075679 -0.65734553 1.3404001 4.974951 -1.479923 -3.3170373 -1.5072715 -0.96372205 0.86507803 1.4256175 1.7814438 2.8232577 2.9329433 1.3946414 0.61535305 1.2089037 -1.6264628 1.5270941 1.1481627 -1.749886 -1.6458627 -0.38943902 2.71407 -1.650682 -1.1723151 0.11927939 3.8532505 0.9107247 -0.21484675 0.9934224 -1.5583262 -0.704626 -1.871784 -0.5838779 -0.99402636 -0.2870093 0.2231665 0.5273089 0.13572384 1.7420449 -0.98211044 2.1728895 -0.7601026 0.096999496 0.6848693 -1.0936327 1.2114757 1.9932425 -2.6963694 0.16577323 -1.4551187 -1.4117423 -3.5881464 3.636761 2.4886718 4.265792 0.8323517 -1.6702226 0.4115533 1.1084757 -1.396753 -1.6648554 -1.9597502 -1.9934357 3.0235965 -0.7101945 -0.09589012 -3.339316 1.2307471 1.3549126 -0.21799427 -0.578497 -0.45346954 -1.244068 -4.6508074 0.0035959259 -0.25295094 -1.4479616 -1.9641508 -1.3581946 0.46060356 1.3313966 -0.08264195 -2.4225051 1.4422077 0.028184876 -0.10222805 -2.4504385 -3.6098366 -3.0056434 2.7005825 -1.9259075 1.0508318 3.316615 0.46015 3.330901 1.3489348 -1.0954437 -0.48292342 -1.1602873 4.164693 -3.8143768 2.060289 3.2496839 -0.7695414 -0.008172266 1.7471787 -0.53821313 -4.397857 0.6184053 2.3785887 1.6393721 -1.289563 -4.0139046 1.5356728 2.7976859 0.008036956 1.3829043 0.20341729 1.819559 5.166509 -5.2383184 -1.870945 1.2558948 -2.0054283 0.4951256 3.474074 -3.2404406 -5.224154 1.4986842 0.38800484 0.11991048 0.27057326 -0.12495182 2.4187987 -4.1175427 -1.8302891 0.28965932 -0.1652792 -1.4683094 2.9081645 -0.454338 4.9038525 3.2556603 -1.7145871 -1.6133815 -0.40382683 1.2174491 2.500901 0.78539777 0.8900802 -1.251918 3.540403 -0.36156258 -3.4875655 -0.7476337 4.1940556 -1.4840938 -4.4341145 -0.8276111 1.7793299 0.8155901 -4.678779 0.3255024 -1.9170058 -0.35851192 4.2750554 -0.08224392 0.988047 -1.3349464 -1.1830893 0.5312564 4.6671147 -0.09847042 0.79697824 0.20995696 0.17200616 -3.1059656 0.8632823 1.7334493 -0.027958691 -0.610376 1.7130975 -2.444796 3.7634766 0.42169693 -0.42004925 3.7353637 2.1329513 -0.50766367 3.6587472 -0.30640203 -1.4319925 -0.9113488 0.41866243 -1.7518297 1.0119438 -1.2864276 -4.558871 -0.37645802 -3.317754 1.7868242 1.2897094 0.6960224 0.321376 -0.18515372 1.4239476 4.8965187 0.92516273 -0.812936 -1.8149862 -1.5634766 -1.7766135 -0.891662 -1.8081973 -1.4648738 -0.9736627 -1.6686398 -1.2050596 0.09869036 -0.30959612 -0.61978745 -0.2681303 -0.11161038 -3.0389388 1.4999983 1.463457 3.3445945 0.68444794 -0.5685477 -1.6066167 -0.7421869 3.2735007 -1.632548 -0.3095125 -3.2615159 -0.5563844 -2.3832712 -3.6597915 -0.06850775 -3.3362415 0.16838142 1.3090973 0.022931106 0.5275986 0.9721385 0.21438931 -1.3853714 1.4673069 3.99325 2.3058598 -0.37957174 0.86512816 3.0190086 -0.2617705 -0.61062187 -4.403208 -1.0841253 -1.4246379 3.0564659 0.7652299 -0.51608735 2.895374 -0.6227104 1.7110618 1.158876 1.0271802 0.3043453 1.637748 -0.81808186 0.5787761 -1.8895639 0.7031251 0.33686095 1.4903779 2.802108	Cinnamic acid is a monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position. It is found in Cinnamomum cassia. It has a role as a plant metabolite. It is a member of styrenes and a member of cinnamic acids. It is a conjugate acid of a cinnamate.
499861	1.743923 7.554929 0.15869913 -4.0007215 -6.2855806 -13.228881 -2.6020331 -2.7578804 6.246228 6.98513 3.779562 -5.573773 -5.434478 12.219701 3.578526 1.3725736 10.798802 -5.290761 -19.264221 10.48053 -6.3599925 -16.18427 -11.445984 -2.0651095 -10.526531 1.5531497 1.0828146 11.703857 0.77623314 -7.782147 3.2522109 -2.0819848 -1.82268 8.946133 17.995283 1.2324789 -3.1635714 9.299065 -4.0122557 0.35942844 -9.214189 4.559372 7.396867 -2.2658408 -1.3521112 -2.6659932 1.4682534 0.7124026 -3.4451091 13.302008 10.561253 -5.7270017 7.163358 -1.0697811 8.780193 6.6157312 -3.2763343 9.625841 -3.285821 0.42185664 5.330205 -7.4230113 -2.0692537 14.323113 -6.6755047 0.10588408 4.7151556 6.3350334 1.6971955 -7.444442 -2.75078 5.2045126 -11.157142 0.6223988 1.7528456 -6.3165817 -10.134839 12.360227 3.1907973 8.940187 -9.010441 -3.5494392 -1.6870403 7.811117 4.469242 -7.892284 5.5442514 -3.2432446 11.937116 -4.698732 1.1303804 -0.27705806 -2.5178387 3.17288 -3.5908701 4.3220234 3.2320833 2.7189655 -3.8744872 -3.66134 7.3470054 -8.056366 -11.768025 -0.03340126 8.206652 4.8196545 -5.647936 -6.4412384 -4.9809895 7.3428125 -8.359209 2.8856702 3.7479215 -1.8061612 12.887865 -8.416316 -0.06990205 4.4128857 7.9557095 7.5928607 4.7419066 3.5733633 -7.1799245 -3.0738845 8.0182295 -17.502138 14.756559 7.596721 -9.154777 7.9333115 3.3217816 2.7467546 -15.496393 9.549415 17.356623 3.6563048 5.415957 0.088817336 15.253869 11.505356 -6.9901586 0.8136435 -0.55212206 2.19976 10.046666 -9.254708 -9.064028 11.204943 -8.664884 1.2433224 0.3906777 1.6186537 -10.253227 4.0846133 4.293471 0.25899297 12.009542 6.567977 11.081883 -5.6319013 -12.365443 2.4764352 -5.569828 -1.6181946 -4.2755756 -2.4370184 19.48824 6.3666124 -10.16208 -2.614554 4.0436172 9.8657875 4.660931 -0.06006685 -4.4388905 -1.934767 6.6336274 10.629537 -4.3622804 -0.9989183 -6.4083242 3.419112 -10.219189 1.0129455 3.3983946 -3.2680607 -2.7599776 -0.4780811 2.7695053 1.2923933 8.497127 7.8721256 4.1815786 -1.4953988 4.238207 1.8212947 6.6606126 0.87875146 4.3241487 3.4759133 2.0040085 1.3707778 5.7438393 12.144701 4.970853 2.6069753 2.5648305 0.5696131 3.4892855 8.060736 1.609938 -1.9600132 -6.3168983 -6.3729234 -0.3125184 4.6905403 0.5135156 -2.0047348 2.0332239 -1.0296713 0.22725266 -4.2848134 -3.1924248 5.285566 -4.2477217 -7.139635 -6.702809 2.8592577 1.1604085 6.0644517 1.15799 2.828678 3.639306 -1.8681567 1.4161571 1.6272905 5.0545244 0.25707266 -8.242015 -9.093446 -5.8013253 -0.9822471 -3.0059185 1.4801716 1.068363 -1.2211686 -1.3729345 0.7360612 -2.9040813 -6.0482492 4.522424 1.2767888 -3.9163177 6.567901 4.3465366 6.637689 3.5498607 -8.175013 -0.5367892 4.818745 -8.944352 -0.9028781 -3.6624055 -1.8313006 -3.4286332 -2.868548 5.350246 -0.15075804 7.357222 -1.7855401 -0.29246315 -2.4604301 -4.1818447 5.2739067 10.772719 4.026195 -0.60243577 -0.5815497 1.6374623 -0.55230373 -8.412935 -3.7437837 -0.13727808 3.5493486 4.6407595 -7.5885673 -9.304328 -3.0239391 10.852797 4.7899814 3.79541 -6.08691 17.927334 -2.0762653 -2.6423962 -14.416769 -0.22627114 -5.5340004 4.6891556 6.5029526	4'-O-demethylsordarin is a tetracyclic diterpenoid consisting of sordaricin in which the primary hydroxy hydrogen has been replaced by a 6-deoxy-beta-D-altropyranosyl group. It has a role as a fungal metabolite. It is a tetracyclic diterpenoid, a monosaccharide derivative, a glycoside, an aldehyde, a bridged compound and a 3-oxo monocarboxylic acid. It is a conjugate acid of a 4'-O-demethylsordarin(1-).
21582600	1.2795286 7.972045 -3.6498227 -2.9966152 -8.9923725 -10.233057 -4.832142 -0.7119955 3.6481085 7.6546144 7.11446 -5.258369 -0.45344946 10.657675 1.3653839 -0.16794823 10.61087 -3.9048576 -16.631256 6.3604445 -2.9767938 -11.983995 -8.724062 -2.2577558 -9.475838 -3.2134929 3.8262823 14.291362 0.43038344 -6.1994333 2.1442084 -4.6872535 -3.103974 8.441181 14.942407 -0.905795 -1.5116117 6.2082667 -1.4968133 -0.9491257 -3.219156 6.5494866 4.753524 -4.3698773 -3.2100444 -9.014179 -0.03210947 -0.066385865 0.63057125 8.840661 11.677015 -5.0270715 5.435404 1.5336492 6.8033247 4.339445 -4.9381843 3.7335942 -2.816916 -0.39598367 3.5485842 -4.3038044 -3.979478 15.11026 -6.7482967 2.5389402 7.502764 6.823905 4.026808 -1.6464227 -1.788319 4.8197193 -10.945689 0.6408849 1.7056235 -3.181494 -13.413218 11.235082 4.460144 8.953603 -8.401563 -0.8105121 0.6429235 9.858538 2.319629 -7.7280836 2.832082 -5.340547 13.172637 -5.2815237 -1.3505142 2.0785213 -2.2041879 5.1561127 -7.093707 1.9804363 5.6141467 1.8866667 -1.6649272 -5.1127725 6.6164393 -8.920759 -10.539727 -0.5186425 5.51603 3.4514577 -4.3773646 -6.9855747 -4.2485633 5.729974 -4.271653 -0.063155934 -0.59898615 -3.345668 7.0362744 -6.0931616 -0.953874 2.7255936 8.046537 6.2471547 0.8770139 1.7192795 -2.3791723 -3.1340957 5.5580997 -12.216256 14.56744 3.5237858 -4.5030484 7.259741 5.1265945 2.0794163 -14.598946 8.722506 14.034841 1.701879 3.472585 2.7215433 11.009037 11.505043 -2.7368484 -2.5632317 -4.734958 4.3690763 8.3015785 -8.852661 -5.5444736 7.3567896 -8.931891 -2.2953813 -1.90146 1.0334468 -15.269219 5.9131613 5.1654506 -3.9144506 8.683064 6.6554885 7.4388857 -8.248885 -11.298374 4.549492 -3.1595545 -4.5812283 -4.5459003 -2.154064 16.437645 9.828447 -13.192182 -4.1066046 -0.21130215 10.607043 2.820067 4.241052 -5.819478 -4.03543 5.7642684 11.814947 0.27053654 1.287887 -2.93274 1.8486042 -10.31462 -0.59146047 1.1853446 -4.925226 -8.658034 1.5442574 4.890494 1.2774081 6.5334992 8.231685 3.8998246 -2.416925 2.9797003 0.86672103 10.751914 -1.3835888 2.707006 7.2721114 0.59029263 -2.671305 3.6381652 11.301732 2.1496432 0.48476535 5.041508 -2.5337265 6.7117662 5.6512866 3.8139749 -2.5973647 -1.6806641 -7.0002394 0.41137463 5.776115 1.492691 -1.9383512 2.7601507 1.4971992 0.22645327 -2.7916887 -3.284676 4.9919767 -7.694396 -3.5605376 -5.2262764 1.3099067 -0.46037668 5.909329 5.0683465 2.855966 3.0843227 -1.9941479 1.3264334 2.4983277 2.8860345 -3.2934935 -6.3361216 -9.020034 -4.970827 -0.32170084 -3.8593655 -1.7113008 -0.3769329 -3.0529315 -1.5336843 0.031681575 -4.737858 -7.56786 6.128975 4.0587783 -5.391962 4.0318108 2.1250155 5.3704767 3.2969882 -5.919857 0.5471321 4.334501 -6.0000052 -2.4071648 -4.388921 -4.9976335 -6.3594747 0.35149145 3.144815 0.86546636 5.677389 -0.9304531 -0.32085443 -5.96147 -0.2250009 7.5117784 4.7462068 -1.6015053 0.88194215 1.49891 0.7239046 -4.023955 -15.617805 -0.68931276 -3.4074883 6.329843 1.7962024 -6.3345304 -7.8109426 -2.6605246 8.23541 4.0351877 4.0494094 -3.3577087 13.286623 -0.21538079 -3.9195042 -14.47768 3.1387064 -3.5748942 0.98774916 8.342199	Cardivin C is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol, an enoate ester and a germacranolide.
99289	-0.83039457 1.980311 -1.0709283 -1.6869744 -2.184423 -3.8983247 -0.29681242 0.38477176 -1.0675873 -0.23617178 1.3452518 -3.766831 0.05786361 -0.22065936 -0.97977465 -0.5925708 -1.0725092 -1.096656 -4.689698 2.1726973 -2.6989932 -3.0420086 -0.957158 -2.1453297 -1.7777629 0.603168 0.26081234 1.1698989 -0.7823563 -2.003853 0.78174245 -1.2114552 0.3619758 2.7062066 2.1478946 2.067293 -1.3111844 1.1817479 -0.08666377 2.7825272 -1.284787 0.5347703 -1.3902137 -1.1070455 -2.4844337 0.4134934 0.06352878 0.93793803 -1.2312353 2.0999298 2.3612735 0.95496184 -0.5858523 1.3920679 1.1712074 0.80048543 1.3665617 1.0691159 -0.039412025 -2.1179013 -0.7024665 -2.9354153 2.5540257 3.4110954 -2.3459735 1.4045585 2.7355099 1.733321 -1.0915277 0.8084817 0.76499534 2.7647324 -2.5387993 -1.2440729 -1.1381848 -0.58274746 -1.7946357 0.88945717 0.30526638 2.8904357 -2.2868464 -0.8619015 -0.50938565 2.3521004 1.4433019 -2.5885508 -0.1326907 1.0281447 2.8076644 -0.06607123 -1.0742823 -1.6275212 -0.814479 1.5181913 -0.5277527 2.2862155 0.20372187 0.36293584 -2.0387673 0.21714485 1.8550366 -0.22657683 -1.2534798 -1.3860439 0.5127559 -1.5443909 -1.9627571 1.3078612 -1.1752421 0.07387933 -0.28464997 -2.671955 -2.021931 0.056349315 0.93085444 -0.64275706 0.50576586 2.1132915 1.3063588 1.9808745 -0.23005086 0.4881521 -2.490524 0.17139398 0.17961895 -1.273685 3.1052332 3.2202363 -1.4915742 -0.8214336 2.6725862 0.9456426 -2.3352845 0.9065273 3.034718 -0.68754154 -1.038912 0.4316908 4.7616835 -0.32872766 -0.5367837 -0.40101588 -0.6162816 1.6779664 3.552233 -4.0190134 -1.2681121 1.5989816 -0.8266394 0.089490585 0.20987536 -0.7579587 -3.485071 1.6867967 0.944887 0.62880397 2.7127361 1.68183 1.3966608 -1.4691316 -1.5636247 0.13716877 -0.29456425 -1.8765562 0.18282141 -1.9431906 4.3024583 1.4014549 -0.6245512 -0.4598269 -1.2617042 2.452269 1.1919875 0.26661763 -1.1953273 -0.62634784 4.308073 2.888425 -2.5702734 -3.603168 0.7535218 -1.3971834 -3.0408006 0.6604369 2.5955722 1.4036682 -0.89844495 -0.04329908 1.9483838 1.6595033 2.2051985 2.0716786 1.2749345 -2.2777686 0.06751384 0.20381126 1.8911704 1.0194536 0.3470023 -1.0642778 -1.1676989 0.76072884 0.8764588 1.2608765 0.1896603 -0.42541617 1.6625518 0.028621264 1.886842 0.82476324 2.038982 -0.33489645 -0.6190785 1.1629806 1.0536659 1.5447001 -1.7458657 0.34728408 2.0248172 0.044372216 -0.87300575 0.037465405 -1.2311258 1.5420649 -3.734294 -0.099942595 -2.1239169 1.2885752 -2.1672697 2.119341 0.4931731 2.6347127 -1.966756 -0.67135155 1.6032817 -0.12735808 0.7552968 -0.24932218 -1.0132785 -1.1525161 -0.89176726 0.68361735 0.39378476 0.31338584 1.1746012 -1.4282258 -1.3980526 -1.0618653 -1.8804258 -0.30650163 2.4339755 0.6982217 -0.8836417 1.8885839 -0.6008326 0.3841045 1.2979095 -1.2162172 0.6758609 1.1807165 -0.15079224 -1.6663402 -0.43974626 0.5113374 0.6757975 0.7495998 2.480689 0.5265793 1.9455268 -1.6848372 0.040915966 -0.46415344 -0.2597395 0.51890236 2.8044333 0.5099635 0.07211678 -0.5371747 -0.7735863 -0.86991066 -1.334417 -0.24418357 0.6085949 1.3915474 2.5422404 -1.0612416 -0.48974472 1.0676044 1.2791685 -0.30479372 3.594352 -1.6487828 2.1682382 -3.033121 -1.7345936 -3.4755802 -1.1711832 -0.19102637 1.4742403 0.9282702	L-allothreonine is the L-enantiomer of allothreonine. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is an enantiomer of a D-allothreonine. It is a tautomer of a L-allothreonine zwitterion.
86289818	0.31769624 3.9027984 0.061300278 -4.3851705 -0.5619036 -9.16366 -0.41737425 2.883386 1.0886602 2.57773 1.3095725 -6.8974996 -4.0784297 3.151515 0.24109104 -0.26589268 1.4803871 -1.7328418 -14.001795 5.266612 -6.9054723 -9.167193 -3.305603 -7.5598197 -5.0694685 3.1492925 1.210429 8.595862 -1.7371927 -4.8654613 1.8139217 -3.052428 -0.6888341 6.8062205 10.297309 3.7155485 -3.877064 8.852592 -3.0567358 3.152126 -5.9276714 -1.0768194 -0.49308234 -1.0874357 -6.106877 -1.0840557 -0.49906147 2.6319299 0.67015046 10.349055 5.2627497 -0.40452024 5.425883 1.4594979 6.4326963 -1.924004 1.1953057 3.8504841 -0.94505745 -2.2951427 0.25165352 -7.812419 3.1736314 9.622669 -1.1180645 -0.39443257 2.937833 1.9406261 1.6155988 -4.0203905 0.16640797 3.509104 -7.6619616 4.663279 -1.3800892 -1.9886192 -6.7114987 7.2459917 1.5984428 4.2968907 -8.892155 -3.0850456 -0.9201466 4.692376 3.8510733 -4.952952 3.8217835 1.9649422 9.490037 -3.2893145 -1.0081341 1.4212494 1.5655272 0.7280065 -0.9938427 0.45547357 0.9838921 -0.23962836 1.5209467 0.116545945 5.575806 0.3444034 -6.319692 -3.211735 0.9736238 3.4523287 -3.82122 0.8227101 -0.7669225 6.237949 -5.969164 0.7614049 -2.8974648 -0.634053 5.3638315 -4.7514806 -1.1482801 4.8606243 5.5166817 5.881411 6.424531 2.9801707 -6.782283 -1.575357 2.0348763 -12.118169 9.751114 8.356979 -7.247943 3.0913634 5.6683183 -1.0832063 -8.706547 6.996198 9.6803875 -0.7811406 2.2082064 1.7979817 12.1756115 4.111161 -6.2439036 -0.5072938 -0.7539313 4.4579797 11.072146 -9.050821 -4.8718753 9.691539 -7.6628103 1.7895908 3.638844 0.8804989 -8.436701 3.1351545 -1.6016581 2.7860966 9.75317 8.069742 11.516919 -3.1266627 -11.276536 0.94726217 -4.953626 -4.278309 1.8884127 -1.6424931 12.882114 7.115264 -5.71327 2.1983478 3.2595186 8.489864 1.8655431 0.46720684 -2.353021 -1.1927848 10.887838 7.571091 -6.8421726 -7.3113394 -0.78690064 -0.017807618 -6.8706875 1.7783878 4.710098 1.7071741 -1.9711821 -1.8865758 3.8740342 4.90852 5.295344 8.83025 -0.07740652 -0.64672565 0.31485537 2.9628775 2.2036533 3.4169936 3.457305 1.673229 -2.5603971 0.90033776 3.972899 6.9070992 3.1142836 -2.8160007 0.10262036 -0.8756173 1.0138419 3.2899396 1.4776052 -1.5055453 -2.824985 -4.5971193 -1.6837816 2.538118 -2.847106 -1.5203756 4.2642064 -3.5736928 -2.3099823 2.1886091 -2.1854677 5.6633797 -10.147777 -1.9685073 -6.560933 3.3172815 -2.32129 4.610482 1.9010317 2.0709486 -1.843032 -1.8694034 0.8936334 -0.104086615 8.954797 0.36823687 -6.343797 -3.2773418 -2.36004 -0.55761546 0.46789053 -0.74167466 6.095355 1.6248887 -0.34771615 -2.4956706 -4.019044 -0.7428311 6.06072 1.5046996 -2.9132962 3.6943853 1.5194455 1.1400948 5.012613 -7.07558 -3.5297415 1.8325642 -2.305321 -3.9805064 -0.085908115 -1.3096298 2.8851094 0.57522666 3.6218371 -2.5721335 6.394371 -2.0500875 -1.4410969 -1.9400564 0.5865626 0.3501648 7.729481 7.4323397 -1.7952377 -4.7082553 2.2653065 -0.87694985 -3.7727044 -1.5577644 1.3772161 0.6541298 5.753672 -2.8249257 -3.0186324 -2.1274073 6.958599 1.5928962 4.268062 -2.6016376 10.118287 -4.377712 -0.41864902 -12.364574 0.38003352 -1.3147812 3.8323436 4.5314245	Bhas#18 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#18 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans as well as the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#18 and a (3R,10R)-3,10-dihydroxyundecanoic acid. It is a conjugate acid of a bhas#18(1-).
2200	-1.5728213 6.549042 -2.0400765 -2.0351474 0.9667544 -3.777352 -7.06987 2.2830284 -8.629019 4.0080433 3.9455314 -2.9053643 1.8655529 3.955981 3.1043406 -2.004731 1.6574726 2.60959 -5.3844275 3.674088 -5.951456 1.2004337 -0.029073663 -6.373209 -0.35426584 0.89678204 -2.387755 4.208033 -0.22321261 -4.287848 -1.7344238 0.5998591 1.5327764 2.0918622 -0.17530787 3.4325647 2.2883928 1.9367641 0.36729455 -0.606763 -3.088531 0.32557565 2.1205382 -2.6503332 -2.4927926 -1.3839686 6.718901 -4.3132396 -1.8784016 0.8189172 6.0874534 -0.45777214 4.0427947 2.2050252 -2.5580816 -1.0753944 -1.0940324 -4.357786 -6.9658165 1.1885054 -0.35012093 0.42361802 -0.045198184 3.597221 -0.41360605 3.048679 -2.4557261 -0.64779705 -1.7015362 1.4586709 -1.8538417 3.3329077 -3.385585 -0.049931243 -0.6443435 -0.9892962 -0.7381059 5.502643 6.627984 4.4962454 3.0667994 -2.479638 2.5496361 0.7370538 -1.6542746 -1.6430559 4.70387 -2.1361005 8.082586 -2.0075283 0.5329311 -5.832071 -0.94791305 -0.11987959 -0.8888893 3.0325859 -2.7563417 -1.6210715 -4.566011 0.032417938 -2.889782 -5.105587 -4.8226876 -3.2306824 3.767999 1.2487919 1.0749247 -3.7410219 0.5043451 3.0238361 -3.2929027 -4.2694144 -5.7970138 -3.5179925 5.7167215 -4.3364944 2.869714 2.534593 -0.16850886 5.5650663 1.2990088 -1.2566301 -6.553252 -1.8306017 10.293685 -8.17882 5.9029098 5.5864415 2.0803525 2.3980691 7.2765584 -0.9999798 -8.788884 3.5984912 6.747098 3.4761887 -1.177242 -7.048021 -0.35315606 3.053494 -2.8670497 0.45162404 0.8234606 4.749902 7.571394 -4.4949384 0.04323883 1.6160831 -5.633369 2.18794 8.379454 -6.591535 -11.28309 1.2313609 -2.6200137 -3.3915951 3.6972442 -1.9224002 1.7632483 -8.253849 -0.60246575 -0.9794799 -7.7172728 -1.4759381 3.7574773 -2.3249822 10.067718 4.0227075 -1.1998401 -2.1184893 -1.199904 -3.7157662 6.7420716 -0.4763738 5.512658 -4.800479 3.166198 0.09258764 -7.5686617 0.58773446 7.828318 0.9456948 -5.091354 -0.8173722 5.6841574 0.5860591 -6.066755 4.775303 -2.138499 -0.68135 7.428809 -0.8929778 -0.41531646 -3.6704128 -5.160311 -2.9430954 3.2352118 0.48472196 -1.1700894 0.19539827 2.6176333 -10.233604 2.080781 2.1843557 1.6762323 2.020354 2.0443769 -1.8772438 3.7893414 4.034279 -1.2390487 9.464188 5.003309 2.1358259 7.646051 1.0718715 -1.7653433 1.4754208 -2.3941727 -2.5808969 3.5448825 -10.58643 -5.800902 -3.237022 -7.4320717 -0.38200444 7.879386 -4.033785 1.3588048 -3.347884 0.01922178 7.1832504 3.525018 -1.9923944 -0.4333567 1.8314152 -3.1621518 0.9710965 2.5860014 -0.25046158 0.5418025 -6.008639 -4.6535106 0.80462235 -3.299908 -3.5349078 4.1621923 0.3370247 -5.4068284 4.109388 2.6584694 5.0389977 5.4547067 -0.6389717 -5.089757 0.018910132 5.731474 -5.9393177 0.7780508 -6.507242 -2.3688278 -1.2377924 -6.0204663 3.9581652 -6.9586234 -1.5988042 -3.0911174 0.6793561 2.5819364 6.9682884 0.9437643 -0.75759923 1.9676709 6.4670506 10.459952 -6.0998464 1.6669313 3.856715 -0.07812835 -2.4574828 -7.5150185 -8.271234 -4.9097123 6.8111324 3.0559695 -1.8607119 5.930115 -2.4483943 4.091012 -1.2419324 1.5032558 0.6607645 5.5524545 -1.9755223 3.2868905 -3.3340688 3.1327286 1.6973351 1.0296872 2.2005053	Antazoline is a member of the class of imidazolines that is 2-aminomethyl-2-imidazoline in which the exocyclic amino hydrogens are replaced by benzyl and phenyl groups. Antazoline is only found in individuals that have taken the drug. It has a role as a H1-receptor antagonist, a cholinergic antagonist and a xenobiotic. It is a tertiary amino compound, an aromatic amine and a member of imidazolines.
11483087	-0.775642 3.3577747 -2.288073 -2.4067233 0.7638269 -9.184136 -3.8739243 1.6401578 -1.1513398 1.458995 6.5499535 -7.221924 1.2914423 10.610681 6.666583 0.7055018 5.9861097 0.774698 -10.344039 4.934427 -2.6916413 -7.9422894 -0.07475433 -5.502661 1.6262169 1.1899978 0.39955884 7.9874864 -2.4026651 -1.3209758 -0.3501204 -2.0028963 4.261924 5.101691 0.2497368 2.2418587 1.0213906 1.736407 -0.91197246 -3.85659 -2.6305046 1.8744055 1.1374255 -6.203367 2.4882143 -3.4979758 7.5477924 -4.02623 2.2356222 7.4546056 5.2847104 -0.33079284 3.0888536 3.1521068 -1.7606214 4.2398047 -7.7225137 -2.6657047 -2.2041645 -1.1009104 -3.1134079 -2.242911 -2.7076805 1.7274437 -0.07703276 -3.6421678 2.0202515 3.0225031 -2.2784936 3.8077974 4.4784927 0.71163493 0.37808287 0.44728673 -1.2742695 -5.537464 -7.374405 10.575588 8.114951 5.8734436 2.1567547 -4.121937 -0.57855034 -0.22573277 1.0516089 -1.9160725 -0.7461901 -4.674195 10.040374 -4.174115 -0.5561866 -6.0699506 -2.1347172 0.09079792 0.57865 1.808366 1.340206 1.6217787 -5.7472744 -0.03593766 1.0128604 -9.309465 -8.504094 -1.8172103 6.4360538 2.1433604 -2.1587179 -4.1801305 2.0211592 -1.5949211 -4.4288826 -2.5289736 -0.9578483 -0.5680827 7.912434 -5.28063 1.1511153 -3.53536 2.6770225 7.6331644 4.5560246 0.09314081 -4.951667 -2.9705985 9.233105 -7.381294 5.1702085 5.7799788 -4.168909 2.5294626 1.700413 0.74341166 -8.038488 -1.9413612 11.821249 6.2396097 -0.3773913 -2.2002714 3.7211504 8.29476 -3.4072514 -1.6012697 -1.5413941 5.1889772 8.881984 -6.364659 -2.3998344 -0.26043576 -7.0385823 1.6926411 8.128493 -2.7687774 -14.223759 2.6734583 -3.0778964 2.1423454 6.84736 0.20648164 -1.9693779 -8.594712 -2.9952064 0.61330295 -1.0203124 -3.4196005 6.219443 -2.76653 10.614208 3.6007528 -2.1623957 -7.2265625 -2.404014 2.0851576 6.76536 -2.6970832 1.122091 -1.9016315 2.6969235 1.6055019 -2.6994228 6.078025 3.1543465 -1.3279042 -10.409638 -3.850237 3.8942857 -2.3106177 -4.6087184 1.7913808 -0.25645554 2.813747 3.6718328 -0.8825387 1.3170536 1.3742392 -7.63593 -0.594786 5.72727 -2.8315248 -1.7527084 -1.5804267 3.2772038 -8.734988 3.248835 3.4842987 -0.74018806 -0.906784 -2.0323427 -2.668485 4.110739 1.8582833 0.2504771 5.7351446 -0.10370168 -3.1175134 3.7911963 0.9243321 0.09063338 2.5985816 -1.5339766 -3.2471282 2.9886134 -8.436612 -4.986369 -1.3932294 -5.219277 -2.9358742 4.5005655 -3.0609183 -0.035967886 -4.4673047 4.835208 7.712932 4.822383 -1.6532812 -4.220188 -0.20399958 -3.048781 1.7119751 1.0213491 -5.100079 0.14779335 -6.0264325 -6.485074 0.45486283 1.8666224 -2.1299374 1.8121662 -0.36300188 -1.3914711 -0.25192508 2.673023 8.334023 1.0693809 2.2634213 -3.5405772 -0.64827096 3.6933532 -5.4950957 -0.23488647 -4.8862906 -0.9117733 -5.7319145 -5.502231 3.3124375 -9.176612 -0.092751436 0.72343206 0.40588033 0.88604903 4.656361 2.892937 -3.0766232 -0.16072457 10.940466 8.147463 -2.088968 4.1669564 4.9130087 1.4729023 -0.70847684 -10.139202 -6.257149 -4.6744604 6.484882 6.8263264 -6.39051 1.5213271 -0.6373736 9.257273 2.1152139 -0.19453636 -0.09602625 7.248473 -0.6592505 1.2426559 -6.3982306 4.327311 -5.1934776 2.1088836 4.4154124	5,7,3',5'-tetrahydroxyflavanone is a tetrahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' respectively. It has been isolated from Cyperus teneriffae. It has a role as a plant metabolite. It derives from a flavanone.
57363	5.31888 2.658249 -2.817963 -2.0977278 -5.2617035 -3.7539842 -4.7126894 0.20656498 0.63442093 8.900589 6.4937305 -3.978191 -0.73483765 8.094111 1.9936408 -0.98693746 12.8231945 -0.9729354 -9.0598545 5.053102 -7.3931575 -8.4077635 -6.4213305 -1.9525563 -8.413778 0.45685804 2.2061846 14.201332 -2.0190742 -5.2353034 1.3022733 2.8730247 0.57822055 8.781063 9.191017 1.634577 0.88248503 2.8979006 -4.296113 0.09512298 -2.9613502 3.6015532 8.787115 -3.5065918 -0.8162814 -3.627456 5.038558 -2.633027 -2.382521 6.04362 6.7469635 -3.7744515 6.705313 -0.13406526 2.5718865 8.444887 1.1050556 3.7744884 -2.6253924 -0.33487958 8.680835 -5.4996552 -0.5854418 8.83045 -4.109873 -2.5490928 4.5025873 5.4191093 2.5650706 -1.5574123 -5.799631 4.9021797 -7.4563403 0.34548593 4.849553 -5.387666 -3.3423872 5.7558823 5.3895473 4.9514995 -2.9999938 -1.6905973 -0.4781381 8.9867 3.4594312 -8.101396 5.3931737 -3.426397 10.677066 -4.3159423 3.5155995 -2.395084 -1.6133866 4.664774 -1.9182072 6.762713 -0.22009666 2.255939 -3.0496967 -1.2953266 -0.040910274 -7.6799226 -6.3625913 0.5203468 7.070224 2.5415428 -7.967507 -7.1330276 -4.7863803 10.800761 -9.495865 -1.7677081 1.5667396 -0.4910503 4.971244 -4.978479 1.2253525 -0.30144197 4.0249414 7.0024557 1.4148672 0.525673 -2.6873689 -3.2969024 7.3642354 -10.734418 11.294399 3.5555346 -2.9494078 11.622202 5.548254 -0.25344148 -9.450005 3.2639616 7.3577824 2.1333542 5.506907 5.179016 7.262486 7.4888744 -6.6088967 -2.9650621 1.2900656 5.6936216 2.5715892 -7.145947 -5.957523 5.7995887 -6.4923363 0.27636474 -2.8990948 -3.4423003 -7.249656 3.1249201 3.4600275 -3.6357157 4.1610265 3.121706 5.4410295 -4.713535 -5.220365 1.9808547 -9.091345 -4.1838894 -9.073481 -2.542628 9.449185 4.828128 -6.9448023 -5.0394974 -1.043999 4.6267886 2.2403495 0.16784722 -0.56533974 -5.8115826 1.5714822 10.012031 -3.6086576 3.7029028 1.3668067 5.034282 -5.533871 -0.05318667 5.3941402 -1.8528521 -3.5091214 1.9018246 2.4386299 3.0225677 7.532381 4.904209 4.5149035 -6.5998254 3.3271778 2.4540324 6.3992047 -1.1243465 2.2583022 3.437048 2.3292572 -2.8416722 5.2052207 6.604848 0.8718644 6.6846414 2.4738252 -0.0090005845 1.9702265 5.458328 1.2216167 2.1853824 -3.0927768 -4.173714 5.020413 3.873736 -0.99405104 -2.6519566 -1.828509 2.5108743 6.979941 -7.7035203 -4.2598157 -1.6576157 -1.030847 -6.1968217 -0.85406953 -0.3019848 0.00834626 4.6356287 -1.6578486 2.035253 3.6990852 -2.2749379 1.9534256 4.3161917 2.850097 0.9587638 1.406077 -8.254557 -2.3880656 -0.23074496 -2.572616 0.93116736 -6.354955 -1.6445453 0.832901 4.6748343 -3.7697494 -3.6813927 4.169159 4.2496233 0.31997126 3.652403 -2.596724 6.959533 5.482598 -4.2315865 2.2630572 1.4746214 -5.7096186 2.844324 -7.1125407 -1.0429031 -6.665386 -4.5101304 0.80585444 -1.6113547 6.079748 -0.04415098 -1.165394 -2.5473578 -3.7592046 5.5858655 8.360809 -6.441416 -2.7903824 1.0664905 -1.9388242 -6.0164113 -11.27256 -4.498032 -2.7944932 2.999959 2.1090522 -6.7105856 -11.011646 -0.82158077 10.428062 4.231394 3.7280214 -1.901195 13.589806 -1.7818214 -3.783262 -10.906405 2.9990773 0.11722079 0.80025905 4.9067802	Finasteride is an aza-steroid that is a synthetic drug for the treatment of benign prostatic hyperplasia. It has a role as an androgen antagonist, an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and an antihyperplasia drug. It is an aza-steroid, a 3-oxo steroid and a delta-lactam. It derives from a hydride of a 5alpha-androstane.
9543147	1.2714559 2.0913296 0.9992184 -1.8638728 -3.2529407 -1.6858486 -0.6062523 2.0447521 -2.2621605 3.4174476 2.0890062 -1.1110005 1.5507478 -0.7348402 -0.7165107 -1.458303 1.8467305 -0.39384696 -1.4001529 1.484979 -2.253054 -2.3931773 -2.213167 -3.015191 -2.10082 0.17418113 1.8663313 2.7833161 -1.7655421 -2.2293227 -1.9938587 -2.4047077 -0.495645 1.5721159 2.1120849 1.430578 -0.37502748 2.9451146 0.10394226 4.261898 -1.4030557 -1.0752232 1.1892481 0.8443141 -1.1384144 0.50147533 0.02754438 -0.49010396 -2.5090027 0.47750562 3.671871 -0.0059168637 1.782257 2.6167417 1.9280204 1.0794674 0.18741904 0.5187464 0.069397315 0.25017118 0.72423774 -1.1041653 -0.97617567 2.53948 -0.74789804 1.5148313 1.4061693 -0.4494938 2.2574186 -0.9719714 2.2797449 1.6457913 -2.3541868 -0.29004514 -1.1676854 -1.1045324 -3.0677793 0.3754741 0.703683 1.5878873 -2.23027 -2.4517033 -0.16224006 1.4671177 1.7310433 -0.99331915 -1.468126 1.3581623 0.71309114 0.0015523359 -0.730636 2.4053893 0.62310916 2.4562302 -1.2899635 0.022949204 1.2940772 -2.159732 -1.549901 -0.41556418 2.1752484 -0.7344387 -1.9391053 -1.5492493 -2.71815 -0.63462704 -0.83098775 -1.4808912 0.92963773 1.9478127 -0.0340305 -1.0532181 -3.1272838 0.26178756 -0.51151323 0.19084293 -0.14946145 0.06725457 1.5985073 1.549868 1.1040672 -0.90130824 -0.6571733 -1.3810804 0.42495313 -1.8901246 1.6921592 1.692668 -0.34040785 0.067494184 1.6119616 -1.7786205 -3.2537398 1.3235363 1.4172312 0.14477283 0.5176499 -0.4657302 4.496176 0.46288103 -0.16806278 -0.33127668 -0.29624063 2.6830277 3.3462396 -3.5161514 -0.46723863 2.4875703 -0.5911969 0.95665956 -0.88189566 0.2089185 -2.721584 -0.20267832 1.8991585 0.28033203 1.6051039 2.449348 3.124058 -0.39030918 -3.5929189 2.098406 -0.10217829 -2.0627882 0.19563389 -1.905941 1.9554236 2.0934172 -1.8214023 1.1383759 -0.6376576 1.0897262 0.1960176 -0.7687262 0.6181666 -0.33300495 3.4095805 1.9579469 0.45231718 -1.6679753 2.5165312 -0.34171927 -1.3851633 0.62400144 1.7209651 -0.9361503 -4.176943 0.25985143 0.7263182 0.73406285 3.4085393 3.0503318 1.0542462 -0.51435167 -1.9455429 1.9045086 2.8949552 0.86670136 1.3311285 -0.27208203 -3.5215862 -1.0887617 1.5628282 2.0881243 -1.4625182 -1.9622089 1.8169394 -0.6495391 1.6322464 1.6676764 0.14705509 1.0808059 0.9047109 -1.1355827 2.8222992 -1.3866769 -2.0140734 -2.9004378 2.4587755 0.41575322 0.5145497 3.7967064 -2.0285573 2.258716 -4.9049225 1.4219179 -0.2228271 0.6990211 -2.15546 0.40464017 0.54621446 0.55307883 -0.14276278 -2.2203357 1.5747169 -0.24874617 2.3005574 -1.6357538 -1.2750152 -1.2034591 1.6576265 0.11839055 0.608216 -1.6076638 0.4314316 -1.6303617 -0.2384166 0.39359355 -1.4772748 0.791193 2.3054283 1.8394554 -0.6032764 0.22913139 0.49775818 -0.34569186 2.7476768 -2.0639994 -0.0152165145 -1.9234029 0.79468346 -2.379131 -1.0359552 -2.973545 -1.7890215 0.8637184 1.6926888 0.30837327 1.9983336 -1.0146517 -2.249412 1.0174731 2.1031723 2.8316534 0.5688513 -0.77518165 0.9544978 0.9998112 -0.54554 -1.6399889 -3.3192348 0.45294833 -1.6117129 -0.7390685 0.7141539 -0.87356097 -0.1465513 -0.5986614 0.9313694 0.64912844 3.9049067 0.31498927 1.8749027 0.30345285 0.4830921 -0.7594833 0.595073 0.12408022 1.828787 1.8188909	2-oxopent-4-enoate is a 2-oxo monocarboxylic acid anion. It derives from a pent-4-enoate. It is a conjugate base of a 2-oxopent-4-enoic acid. It is a tautomer of a 2-hydroxypenta-2,4-dienoate.
10452362	-2.467561 3.3916392 -1.7791342 -2.473836 -2.5635223 -8.886711 -7.785197 -0.6905584 -2.9953582 4.10833 10.68368 -8.870139 0.94265306 12.277182 7.811233 -2.9931552 6.8412924 -0.033504862 -12.59688 6.1407156 -2.2518883 -5.659174 1.3909091 -4.476423 -1.7517687 -1.0172157 -1.8977822 12.247172 -0.76365364 -5.919403 0.8825941 -3.6303773 3.4153676 5.6119566 2.1819804 5.455273 1.0778446 3.7251453 1.7964346 -2.1732547 -1.0907832 5.75521 1.1262712 -10.320259 1.556348 -6.7958536 6.1111894 -6.456528 1.5425869 4.4531894 8.764717 -3.8207655 6.0368414 5.4378633 -1.1776991 3.2859662 -4.7591686 -4.788693 -5.4893036 -3.004356 2.1219256 -3.0738475 -4.067219 6.056467 -1.1687489 -2.5153415 2.5439184 2.344674 1.1644614 2.773499 -0.8266798 1.0433813 -5.5577426 1.4659672 -1.2107693 -3.5384567 -7.1575155 10.40691 6.618369 9.349733 0.37467772 -4.8285146 -1.457139 2.7578888 2.1804793 -4.3763986 -2.69243 -6.878662 10.882334 -1.0157644 -1.4995012 -4.6709504 2.6411712 0.74314165 3.364815 4.1601977 2.0820575 1.0917267 -4.736138 -3.2678158 -1.0071107 -9.535732 -5.7765765 -4.0269284 2.3045938 4.9496007 0.80512816 -10.438849 2.0488641 3.9461904 -3.7427447 -3.0885916 -7.8023725 -1.9959772 6.768473 -2.2824569 3.449873 1.190732 1.8841087 5.3490686 4.6333694 -1.1520603 -1.3407876 -0.21504863 10.427003 -12.065365 8.325906 4.3051643 -4.0531836 4.8071547 5.219405 0.6058166 -10.590927 4.4894547 8.671963 5.9546404 -2.8769934 -1.520783 3.4017856 8.328196 -4.4982243 -0.8700459 -3.9353638 3.692881 10.180766 -10.5457535 -3.1036532 0.18165606 -5.3513083 1.0815742 5.473335 -5.3218236 -14.3462515 4.7930717 -1.4541833 1.6343801 4.491165 0.49186844 4.456574 -9.364446 -6.032274 0.392658 -0.78166044 -4.2438316 7.921416 -2.6405969 11.812967 9.277385 -8.782819 -4.3361425 2.462104 5.1488037 5.107096 0.73298365 2.9784038 -4.3493605 4.886142 3.0505311 -6.138248 -0.65933955 6.6664276 1.105194 -8.146924 -4.259283 5.0625615 -1.0574162 -13.451677 6.0727725 0.10256451 2.4949682 4.6819715 -2.0111692 1.2903354 -3.0875134 -2.5198622 -3.0078537 8.375646 -2.8949175 0.7631178 0.4684248 1.0834428 -5.538884 1.8672105 5.1150327 -0.29508284 0.29514614 2.2426462 -1.9032185 5.7417154 3.5109494 -4.282621 7.349901 1.2569668 -4.0421343 6.624013 0.3607535 -2.6586926 4.803357 0.94855344 -1.2170503 6.4608455 -7.619469 -7.2789264 -1.7679331 -7.4897575 -0.12087041 7.6741557 -0.67551726 2.8651252 -1.6758415 5.971671 12.525971 1.1589262 -5.752202 -0.4384754 0.86942494 -2.9756353 -1.2100664 -3.0084624 -5.9477763 -0.5827564 -1.8757 -4.653956 0.28915852 -3.039009 -2.9689667 3.789326 0.6333766 -6.5303974 -0.21564066 0.12679946 6.289679 5.7880898 -1.8369589 -3.3509705 0.42868146 3.6117823 -3.276358 1.8496343 -7.2385416 -3.80939 -5.448864 -6.601405 3.8660998 -6.0336523 -0.9844476 -2.293737 1.2277282 0.8246765 3.0131223 3.31322 -5.6671147 2.6290565 10.460317 9.983885 -4.328378 4.2308264 8.370798 1.8659227 -1.8892455 -13.272876 -4.428719 -8.769365 9.277889 5.2052016 -2.2156072 3.898153 1.3575957 6.0238457 -0.21858615 4.515375 2.4609983 9.178198 -3.7080462 1.3909053 -5.7388926 1.7112286 -0.34618306 2.546799 9.000576	7-methoxypraecansone B is a member of the class of chalcones that is chalcone substituted by methoxy groups at positions 2', 6' and 7 and a dimethylpyrano ring substituted across positions 3' and 4'. Isolated from Pongamia pinnata, it has been found to induce quinone reductase. It has a role as a metabolite. It is a member of chalcones and an enol ether.
124079409	0.24838048 7.239851 -4.5335145 -3.5887935 0.8684255 -6.005189 -11.992062 4.1595645 -0.48258537 1.451321 4.3804874 -8.730323 -2.2241454 10.037919 0.085781425 -1.6536052 7.3518353 2.177167 -9.901836 5.921404 -3.3859193 2.5521383 -7.308483 -8.036768 -0.9630929 -2.1319401 -0.98116636 8.181244 -3.6013353 -5.6787295 2.1767511 -0.06255953 2.5805912 6.3472123 3.408004 1.2523252 4.330678 2.996958 0.86952746 -4.259214 -3.9353616 0.6929893 1.71999 -2.2464237 -4.25319 -0.33001968 5.9655347 -5.0750484 0.28619894 -0.91654533 6.731036 -0.6412571 1.8982748 2.0386994 -5.0925646 -0.6861907 -2.7984767 -3.8396761 -5.1843066 -4.722579 2.6301188 -2.1789536 -1.4025773 4.2489195 -3.0293622 2.221724 -0.5742276 1.7936941 -1.8608838 6.0355253 1.1627295 0.34620476 -3.157412 -2.411967 -4.0726633 -0.4271103 -1.8628746 7.1404586 9.872499 9.1322365 -0.49565804 -5.22507 0.41044128 7.8384113 -0.0050987154 -4.492004 1.8024578 0.22759578 9.810809 -5.642776 -3.866087 -7.037636 -1.3001971 0.24002606 -3.212643 4.119272 -1.7487128 -2.1458704 -6.728264 3.5474567 0.05062425 -4.40165 -5.9037604 0.36646727 2.1020098 1.7476182 2.2694123 -1.8658298 -2.5098147 5.1901035 -0.7527981 -1.7317975 -2.3018544 -3.579396 10.580782 -4.2137847 0.26906997 3.5381305 5.3945966 6.5296 2.2791173 -4.9973373 -5.511583 2.155169 6.5404186 -4.8486037 10.805616 6.304778 1.1334924 4.2950783 3.067181 -0.50750023 -11.618826 6.778229 10.146759 2.6692543 0.587695 -2.076961 4.4867287 6.4852242 -0.10030107 -1.0987092 4.844014 3.1516938 8.243299 -4.357577 -7.4703593 8.658626 -7.274032 1.1777818 6.927856 -4.644729 -6.956436 0.5765757 -2.439799 -0.17025453 3.129069 3.382728 2.4223273 -3.6275733 -1.5479003 -3.574325 -9.739735 -1.5236174 1.2423257 -9.454943 14.115039 4.6294894 -2.6476076 -4.6991105 -3.0435324 -3.544611 10.525354 -4.4764557 4.762009 -1.6708263 2.4721901 0.7867404 -4.4200377 2.7828927 6.1789727 -0.76330256 -1.3320719 -3.0842323 6.166762 -1.5175475 -4.4749317 3.7430308 -0.97562 1.8532343 11.868616 -4.3362017 0.36484247 -1.81492 -5.7724905 -1.1486377 -1.3271079 -2.909779 2.1256073 0.3190836 6.1039915 -4.957377 -0.2799661 0.48875806 1.1142801 4.0223417 4.2871428 -6.0621004 5.662752 3.8838875 0.95455176 6.291249 1.8150855 6.3060575 6.9422374 2.8920004 0.90875894 1.3921756 -3.3001895 -0.29866317 6.000485 -11.447883 -7.38647 -6.390724 -6.830777 -0.9169295 1.699558 -5.8713913 1.5639865 -1.5813549 -1.016585 7.250642 0.43264303 -0.9812656 -0.11915816 2.6412747 -1.4619558 1.4280443 0.97850794 -0.98673576 1.629944 -9.698497 -7.628177 1.16905 -3.396069 -3.4404857 4.498316 1.4441606 -6.5478864 1.0040574 8.033515 7.169487 9.64083 -0.76191413 -5.4194603 2.485526 4.3273406 -7.5688334 1.7239155 -9.28298 -2.5163507 -2.2848284 -6.3603196 3.2029715 -5.5929065 -2.8306878 -0.7743828 2.1438522 1.6479518 3.402656 2.5887935 -0.3518588 1.3338012 9.872587 12.910817 -6.234089 0.3975789 2.759243 -6.8509946 -2.0112677 -8.381206 -4.109067 -6.083701 4.135737 2.7239416 -3.7764077 0.83704937 -2.031909 0.51266515 -2.5431423 3.1246402 -1.4805989 9.824131 -5.2907834 1.4565599 -8.266684 0.73862183 2.2657938 0.35008007 3.8801851	2-(5-amino-4-cyano-1H-imidazol-1-yl)-5-(4-methylpiperazin-1-yl)benzoic acid is a member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by a 5-amino-4-cyano-1H-imidazol-1-yl group while the hydrogen at position 5 has been replaced by a 4-methylpiperazin-1-yl group. It is an aminoimidazole, a nitrile, a member of benzoic acids, a N-arylpiperazine, a N-methylpiperazine and a primary amino compound.
70789048	5.3645325 13.8869095 5.979 -15.022096 5.9855204 -20.280514 -2.9865098 12.541348 -4.803647 7.6998935 11.038102 -19.953068 -3.2842138 -2.4967463 -2.07736 -8.431075 -2.2658153 7.0049343 -28.604475 3.7886171 -16.74986 -16.146944 -4.6655054 -28.097307 -10.357245 18.800156 2.8630416 17.155182 -10.691246 -13.533042 2.7679994 -10.124637 -0.31298 16.46374 21.646858 11.673749 -11.879447 32.0564 -4.9148517 15.213162 -11.895142 -18.113607 -3.1486454 -5.1321793 -22.367746 0.3842455 -5.1252627 9.627439 -2.7847211 21.522058 19.472439 6.5959964 16.533443 10.836641 18.861895 -15.000296 2.6623142 1.8493581 -1.9539928 -7.6069317 -0.39612308 -25.865559 5.738953 27.42329 9.695033 1.505677 0.37733936 -0.8583705 4.508557 -7.4615197 -0.9895708 -1.6396227 -14.132038 14.356794 -4.0097113 -0.9263555 -9.4711895 15.40925 1.9631402 3.6433609 -17.719362 -9.383243 -1.3375494 14.530494 5.578863 -1.9801629 14.156634 8.451235 27.514286 -12.108991 4.945788 11.686089 10.415625 -1.6897051 1.0543047 -1.883962 8.991225 0.99600595 11.642155 14.789987 15.977999 11.839712 -16.39467 -1.8307673 -12.319436 9.535235 3.1705961 5.7890534 8.593364 20.49277 -14.8439665 12.906631 -13.461089 -3.2165427 11.083701 -6.5122147 -4.7829156 9.505488 17.685345 22.037075 27.833559 8.991737 -23.601027 -2.4639115 9.570411 -35.836414 21.262358 26.262428 -2.7106283 16.845297 22.976004 -10.422661 -12.830504 15.062881 23.981508 -4.262116 13.197547 2.8978095 33.635216 3.0168629 -15.641233 2.0923512 3.237824 11.363528 32.63025 -31.737867 -12.784264 29.495842 -22.164581 3.925369 13.078104 2.154679 -18.332031 6.95926 -11.0079365 9.965923 21.503853 25.391548 36.932774 -3.8376508 -26.315018 5.568988 -17.33747 -15.038897 17.81198 0.7627276 25.048464 20.134289 -15.058461 14.014082 12.808678 24.549286 0.5994692 -0.4663859 -6.1925836 -1.5793554 32.972565 16.366526 -25.275385 -27.357176 -2.694452 3.8596902 -13.844605 3.4885259 14.961172 7.0015593 0.29429057 -2.8865547 12.22758 17.662853 8.175483 28.638525 -5.2459693 0.1632148 -2.1388278 6.041355 1.693359 14.910882 8.931209 2.5906212 -14.247563 -3.4110134 10.419348 13.075206 6.8147573 -14.578946 0.4422946 2.4555416 2.1799572 6.8081145 -6.165699 -3.3308494 6.5319533 -17.44706 -3.4359226 2.5631166 -16.696291 -1.2141726 21.243927 -10.553704 -8.375222 8.4735 -9.791809 12.8508625 -36.37974 -2.4122105 -13.930781 0.5382575 -11.419855 16.492931 -0.37942457 5.121064 -11.899901 -6.917494 0.54732025 0.26160038 27.952656 1.0035542 -12.522404 1.4156936 -2.9477274 -8.0167055 5.998439 -6.590526 13.814085 8.19664 4.8119016 -8.969692 -7.808094 13.221688 12.983837 -0.94352275 -4.2782526 8.428726 6.037604 -1.0411232 10.548882 -22.383335 -16.46187 -5.5680265 0.49284977 -12.751188 0.6085565 -8.74696 13.981994 -2.1893005 4.2213454 -11.758994 19.79707 -7.9275784 -10.414883 -6.210085 3.1096542 2.4789164 9.8406315 28.845516 -9.6404295 -14.644424 17.779428 -4.941152 -6.7134385 -6.133812 -6.8023276 -5.6004276 23.162518 3.5813448 0.9690679 -4.0450153 16.439322 11.659912 18.696747 1.8453791 20.227795 -2.1394305 8.269099 -21.530752 8.616571 -1.7647065 13.515457 12.589396	Ins-1-P-Cer(d20:0/22:0)(1-) is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as docosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 42:0(1-).
716322	-1.0240008 3.3846824 -2.1596153 -2.0426102 0.73571914 -4.578841 -3.6157553 2.1540425 -2.875458 0.9375683 2.4125142 -4.0835166 -0.034972988 2.8473725 -0.43548667 -1.9299603 0.65557486 -0.117066056 -7.0013056 3.8452303 -4.5447826 -2.3446236 -0.9132247 -3.8775811 -0.44185838 0.12969318 0.062101603 1.598054 -0.47837502 -2.4376636 -0.55549693 -0.53368336 2.488563 2.2372441 0.0037233494 2.3607907 2.3471081 1.6876882 -0.17517759 1.6104467 -2.5905728 1.0203537 1.0880992 -2.1289146 -4.1648693 -1.0499141 2.1039875 -0.89909285 -1.636817 1.8307241 3.3875446 1.8622497 0.39824075 1.9184203 -0.9651822 -0.075793825 -0.13155746 -2.902554 -2.3693097 -1.2999461 -0.5210024 -0.7372439 1.9717791 2.1786814 -2.055222 2.9571514 0.61270845 0.67249554 -0.58177495 2.5665221 -0.016725361 3.1460867 -1.6727533 -0.27668655 -1.6969157 -0.67788005 -0.49940103 2.4825904 2.8890278 3.9098692 -0.085645884 -2.0694118 0.29857433 0.47327343 0.1926687 -2.1690774 1.0057309 0.53489876 4.391661 -0.17102224 -1.5438095 -3.5029867 -0.30015397 0.9662435 -0.17042048 1.2865608 0.09408893 -0.62276065 -4.843301 0.65898967 0.6324819 -0.75095594 -2.565688 -2.6084046 0.6382587 0.44309437 0.6028477 -0.39098755 0.06268107 -0.00077947974 -0.7826575 -2.7237365 -2.464331 -1.3286334 1.567623 -2.7753139 2.8575668 2.2145672 0.8690176 3.3653078 0.6727403 -1.1536666 -4.1301656 -0.24786204 2.7572494 -2.3271308 3.318055 4.073135 0.23839502 -0.35144958 5.6910453 0.7570196 -5.0172286 2.1978307 5.333626 1.642526 -1.7468332 -2.340039 2.9452198 1.2176895 -0.7516482 0.90703744 0.7849339 3.372196 6.607784 -6.0865493 -1.958225 1.790931 -3.8778288 1.6284359 4.2634916 -3.505575 -5.881565 1.9313198 -1.1744792 0.56424254 4.5198264 1.7203221 0.8498496 -3.4782434 -1.7847844 -0.8444482 -1.502575 -2.8132067 1.4816422 -3.3599987 7.412531 1.3648125 -1.1104664 -0.9495214 -1.3794279 -0.09480244 4.6039724 -0.7574771 2.1874077 -2.8268921 6.2006288 0.6063195 -4.480966 -3.0242145 6.0486193 -0.8203639 -3.9219847 -0.91914076 4.8460298 1.996502 -4.3387055 0.4192035 1.1965697 1.0542387 5.491685 0.7772734 0.31066805 -3.9063327 -2.8169062 -0.79693305 1.0361149 0.4367802 -0.6015219 -0.8273516 -0.91549194 -3.978919 0.64995134 0.678571 0.2448705 0.2902645 0.8229083 -1.0936707 4.5941777 1.857425 -0.31185627 4.0368896 0.9690552 1.627828 3.8472404 1.1296436 -3.6713963 1.241504 0.48318255 -1.8398087 0.57181835 -2.1596177 -4.1456275 0.20710717 -6.1122704 0.5149924 0.67966706 -0.30532864 -0.45415288 0.31827292 1.4274328 6.1824636 -0.32687017 -2.0447326 -0.65018815 0.92120826 -0.5375338 0.74679613 0.8260312 -0.6011487 0.5353154 -2.1417665 -1.7254277 1.8045602 -0.019529486 -2.525402 1.286552 -0.1584687 -3.4121127 1.4574815 2.0347729 3.8943832 1.3421206 0.09728582 -3.7116873 0.19915637 3.4790704 -4.062045 1.556362 -2.4827025 -1.7949702 -2.4222553 -1.9240334 1.7622116 -2.5463362 -1.3831398 1.1347651 0.49580637 1.2053053 0.5083126 0.7451601 -0.015170917 1.8957356 4.425581 6.4968324 -2.2391334 0.7860731 1.6779686 -1.2573624 -1.4081328 -4.6076894 -3.181472 -2.5311732 3.7322838 2.8579485 -1.834207 2.2756321 -0.5178445 2.5089586 -0.6139766 3.697237 -0.12931234 3.9857364 -2.2800047 0.23297888 -3.6987314 1.122662 1.6262498 1.4504114 3.2110138	2-fluoro-D-phenylalanine is a 2-fluorophenylalanine that has D-configuration. It is a 2-fluorophenylalanine and a D-phenylalanine derivative. It is an enantiomer of a 2-fluoro-L-phenylalanine.
11302979	-0.48079443 4.676275 -5.905309 -1.1552421 -1.2383988 -4.5536823 -4.435719 4.204982 0.6931758 0.21016227 5.193352 -7.376364 -0.17259395 10.501859 3.16345 -3.8060105 5.141827 1.1406687 -9.342841 5.5712056 -5.7571115 -2.3886788 -1.0336453 -5.169549 -1.5153586 -2.9722862 -0.6157002 7.626058 -4.0827923 -4.8769145 -1.6101006 -1.4772729 3.6934693 7.6786814 2.569562 5.245682 2.7074895 3.762945 -0.55247754 -1.1701646 -1.1346953 1.5380815 1.9991473 -4.0601506 -3.9019587 -1.141005 8.617003 -4.6144385 -0.82676023 3.2045534 5.7946925 -0.29567894 4.2047257 5.1715736 -1.849302 0.9772474 -3.7392683 -4.7315497 -5.063113 -2.1785922 0.9918047 -0.42138734 -1.4033897 2.4622593 -5.387881 2.0497859 0.41463202 5.2441993 -0.11154407 2.2538793 1.5121171 0.6163842 -2.7289393 -2.8224509 -2.2027848 -2.8503711 -6.46763 8.250184 10.679051 11.088744 1.1477987 -4.437501 1.0086496 5.909955 -1.3582755 -2.3765752 -1.3737074 -1.294199 8.518119 -4.582537 -3.7685494 -3.4796584 -1.4312875 1.2744989 -2.6881793 4.096769 4.189719 -2.1704664 -5.3546495 1.9214307 -2.8449507 -6.1196685 -7.4572644 -0.38491577 4.9854717 0.14658758 0.90071833 -4.732931 -1.1414869 3.7053142 -4.2666855 -1.0592226 -2.4224994 -3.3774152 5.475492 -1.748668 3.5437913 1.7888266 1.8947823 8.908323 2.9875035 -1.9541767 -6.2295995 -3.6061382 6.5927424 -5.818401 10.284848 1.9560422 0.16931589 5.1132174 7.042702 -1.5187138 -9.055465 4.451471 8.193511 1.5711017 2.831215 -3.672631 3.4271116 9.630218 -2.7878869 -1.5749445 -2.2292988 3.682008 8.710052 -2.8644197 -5.2974386 6.119683 -4.7236195 -0.16648182 6.2297454 -4.499087 -9.8159485 0.21275285 -1.9703213 -2.7175713 4.7680373 0.38955864 1.0520954 -6.381604 -1.731818 -0.13053954 -8.086537 0.032623887 3.3593955 -7.9891996 8.98962 5.409238 -4.820908 -3.3142653 -0.36353046 -0.8380787 7.9245768 -0.9161915 1.6145027 -1.8201503 2.989071 3.0747292 -1.3098936 1.2601168 6.313471 1.5390049 -3.3353798 -2.5278277 4.0092907 -0.6984102 -7.144148 5.9332466 0.69148505 0.8219452 9.433173 1.8325472 1.5629185 -0.83895206 -3.5538423 -3.0353787 2.5234606 -2.034097 -0.6658394 -0.28419775 0.39776543 -8.710735 2.960559 4.6414423 0.28761068 4.6615057 1.7242826 -3.0783389 5.885245 5.615162 -1.8743606 7.041662 2.4157724 3.5261915 7.083297 2.0496776 0.22575466 1.8064195 -4.6298985 -0.9085752 1.5270628 -8.950077 -7.7795296 -2.7182555 -6.7691717 -2.2098794 4.8534813 -4.4055185 3.141113 -3.5449934 1.6161063 9.700787 1.6952466 -1.5237082 -0.07683557 1.1828877 -0.10792332 1.5094029 0.81963634 -0.03190741 1.2275673 -8.03101 -6.045687 1.354095 -3.3113008 -3.0648835 7.7133656 1.6369256 -5.6328726 -0.46589792 3.4118154 5.164411 6.736324 -0.4694916 -7.2942266 0.9207569 4.0587096 -4.3590026 2.6436718 -7.331589 -0.103048466 -3.8089066 -5.353447 3.0337243 -6.95706 -2.0091014 -0.6795026 1.7419733 1.8622477 4.8832793 3.443295 -2.7423925 1.9996344 10.407398 9.924316 -6.94138 2.824526 3.554914 -1.5813625 -4.5037584 -10.023229 -5.070484 -5.521428 7.8126826 5.6589365 -6.5883574 1.9127786 0.0393389 5.1979146 -0.85012 4.75782 -2.2551346 8.37418 -4.5967574 1.2986491 -5.8956223 1.4304104 2.8104594 0.9463621 3.9628186	Topramezone is an aromatic ketone that is phenyl 1H-pyrazol-4-yl ketone in which the pyrazolyl group is substituted at positions 1 and 5 by methyl and hydroxy groups, respectively, and in which the phenyl group is substituted at positions 2, 3, and 4 by methyl, 4,5-dihydro-1,2-oxazol-3-yl, and methylsulfonyl groups, respectively. A potent inhibitor of 4-hydroxyphenylpyruvate dioxygenase (HPPD) that is rapily metabolised by corn to non-active substances, it is used as a herbicide for the treatment of broadleaf weeds. It has a role as a herbicide, an agrochemical, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and a carotenoid biosynthesis inhibitor. It is a sulfone, a member of isoxazoles, an aromatic ketone and a pyrazolone.
72886	-1.266897 1.443839 -1.6215407 -0.91294104 -0.047073685 -5.501678 -0.10434067 1.9954607 -0.74295634 1.1513449 2.8962426 -4.443633 -1.4642078 0.13406189 0.41722637 -2.414715 -1.3655186 -0.96092916 -6.0355206 3.290623 -4.348139 -3.2179205 -1.1516553 -2.3938498 -0.6554269 0.43007803 0.10757649 0.6000036 -3.276968 -2.2774374 -1.0580739 -0.6151877 0.6015052 3.9413936 1.2873904 2.8444545 -1.7575775 3.0702465 -0.26941025 1.7937539 -1.4876391 0.22649607 0.6149944 1.4177392 -3.9586217 1.2275246 1.1813627 0.003881164 -2.211985 3.376218 1.1788416 2.2252522 1.255312 1.7487037 0.25250918 2.169048 -1.317414 1.1832297 -0.7051289 -2.3898199 0.59564114 -1.8732685 2.252955 2.048383 -4.033715 1.7963343 1.6746932 1.5141604 -0.011974966 1.17135 2.0727775 0.81677985 -1.4832953 -0.46997565 -1.7630417 -2.167942 -2.1339476 2.4944425 1.6252652 4.265295 -1.0221696 -2.1640375 -0.8206152 2.320098 1.2010181 -1.9856259 -2.1586182 2.5161023 2.5832572 0.51222265 -0.34162217 -0.5990546 -1.9907376 2.279615 -0.2141514 1.2385709 2.5707204 -1.7962825 -1.9800941 1.4507678 -0.77245384 1.1721005 -2.7778902 -0.029818654 -0.14264366 -1.0620716 -1.9710497 0.1764569 0.083793364 0.08197731 -4.3116074 -0.73483694 -0.6061988 -0.9978498 0.5235013 -0.17410615 1.4714518 2.0012372 -0.24713124 4.56765 1.6147338 0.5265576 -4.0850024 -2.7856457 1.3433354 -0.81990314 4.0696325 1.5265578 -0.9363989 0.16578954 3.3448582 0.06401217 -0.8698841 2.399935 2.3751926 -0.784793 1.5520288 -0.74592566 4.2157893 0.23068663 -2.1065044 0.10317119 0.74112296 1.0084946 6.168135 -2.5098712 -3.3212533 3.4001436 -0.93641335 0.2900507 2.740807 -2.3297 -0.24066377 -0.60917306 -0.12746838 1.8566219 3.5504572 0.89491415 2.2034283 -0.11650396 -1.8213423 0.12700433 -2.3363829 0.028583094 0.56145734 -2.6056452 4.803874 0.8921103 -1.8184302 -0.6238856 1.20767 1.8577164 2.280864 -0.257527 -0.5680531 0.7721778 6.407667 3.6939633 -2.5236197 -3.469082 0.8052754 1.2368944 -3.4639318 0.4365579 2.47192 2.9711802 -0.13890311 -0.52705395 2.4705346 1.0264332 3.422173 3.744758 2.9601343 -0.46496117 -0.88569707 0.19056886 2.4920657 1.4580516 -0.104293495 -1.7218158 -3.4000666 -3.1802888 2.5892458 2.2963963 0.7986294 0.8353918 0.75246537 0.6250144 2.1054628 2.759389 -0.33682328 0.73618615 -0.80179435 0.5116651 1.9957304 0.59998435 -1.4170102 -1.0497444 0.66124964 -0.92723125 -2.5020852 1.0537093 -2.8516693 2.3076773 -3.2781453 -1.8635052 -2.2565064 2.1821725 -1.4139891 2.4002051 -0.04777175 3.9755673 -1.6735911 0.19890611 0.20785767 0.5024189 2.369502 0.059456877 -2.398918 -1.6090045 0.1776833 -0.5601009 -0.49571392 0.39276832 -0.40860677 -0.73226905 1.2749146 -1.7499921 -2.0458095 -0.044425644 2.0108612 2.241846 -0.27781665 1.4846853 -2.098926 -0.13788097 2.1579573 -2.876768 0.36272472 0.28826785 0.6415217 -2.6891286 0.97939885 0.587733 0.96451324 -1.7690023 2.8396633 1.1616704 1.8740475 0.11108519 -0.82555914 -0.38790053 0.50617576 3.0079722 4.0140076 0.73448545 -0.42537814 -1.5464836 1.3000491 -1.9157798 -3.0575147 -1.3877395 0.082827285 1.73558 5.5264707 -3.17092 2.1143878 0.8114547 4.001644 0.9041433 5.558627 -3.3724647 3.483417 -2.113922 -1.2339327 -2.7464163 -0.5648809 0.41773123 3.9613335 1.6810921	L-cysteic acid is the L-enantiomer of cysteic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It is a cysteic acid, an amino sulfonic acid, a L-alanine derivative, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-cysteate(1-).
70697915	0.7292614 1.93753 -5.776882 -4.937324 -10.220013 -5.5802956 -5.1663384 0.7510259 3.621401 7.987684 12.690772 -10.166099 1.718882 16.968117 10.381976 -6.2760515 16.295277 -1.612584 -21.142593 -1.7792125 1.4031827 -18.36184 -5.306388 -1.2822803 -4.218641 -3.3938684 -0.3389583 20.960823 -1.6002932 -9.908736 0.37448573 -4.0520053 2.4458518 7.157013 10.82569 4.7963963 -0.7952845 6.2270985 0.9477493 -7.480936 3.6542277 3.5755873 7.4096236 -18.19271 -1.1789684 -4.421328 3.6920588 -3.8972454 1.7590202 7.6910844 11.114966 -8.072739 11.214188 11.406378 1.5085293 10.739093 -9.741238 -1.893008 -3.8538566 -6.8542604 10.455177 -7.0743814 -5.737876 14.520584 -6.838307 -3.4719217 9.523175 6.0853076 2.6957395 3.895771 -1.5032989 -2.064472 -12.51345 -0.46669137 2.0263772 -4.0752015 -6.4864607 13.791887 10.386401 8.110284 -2.6863995 -2.5126317 -2.6754403 8.957711 3.1353354 -4.7850327 0.3547432 -10.237144 11.966981 -2.9775174 1.3015361 -1.9793776 2.4991608 -2.0792463 0.6130752 7.7500415 6.032556 5.660348 -5.2716947 -6.0823774 1.7232801 -15.004517 -11.894946 -2.6433744 7.069267 8.029118 0.2183473 -9.852405 1.1059192 4.5932565 -7.811078 2.358932 -6.94611 -4.264561 7.7665534 -4.0819945 -0.5205596 -3.3122995 7.964779 15.149695 6.7716 1.3334479 1.9048841 1.1460426 11.808563 -18.345444 12.861073 4.853592 -5.6178427 11.970102 4.154771 0.028038234 -15.479101 6.242695 18.309935 6.399956 -0.2960324 3.8563433 15.232392 17.238214 -8.612091 -3.563149 -6.270521 7.240447 9.19309 -17.868166 -8.099469 1.0588758 -12.348809 -2.9210567 -2.5496995 -4.007777 -23.423222 8.052703 3.377606 -1.8095874 7.080069 8.217233 7.70391 -10.780694 -8.090741 4.962965 -1.0686963 -8.820687 1.324621 -0.38288367 13.38826 12.26254 -14.149446 -7.415117 3.1206164 14.584782 3.5238202 -0.057993636 -6.130237 -5.589714 6.09336 8.28446 -4.0658956 2.0798242 -0.7436669 0.8641695 -14.334262 -6.3395066 6.6936255 -0.5254105 -18.117088 10.437841 2.9925814 2.368864 5.4309626 6.6798563 2.4145288 -2.764442 3.8407743 -2.4474573 14.395723 -3.9043198 2.3809717 4.2559114 1.8376412 -4.8603125 3.7146385 11.136487 -1.7135477 0.86310446 6.9216113 -8.172612 6.46183 1.9596927 -6.0059795 9.101715 -1.7812766 -12.174721 7.409985 -0.5607855 1.5155207 3.6808126 2.7578444 1.788035 6.0576777 -7.0937595 -6.9578247 2.1490128 -8.548077 -2.59851 4.143617 -0.48203856 6.600859 1.2549927 7.2886624 10.654558 3.8923364 -8.264625 1.6076734 0.5185641 -0.3818306 -4.20487 -6.607481 -15.82352 -1.8722633 -0.26065066 -9.286206 0.118019044 -5.8658743 -2.841426 2.697603 2.1947289 -8.150954 -3.0443668 2.0392277 5.658952 1.1875024 0.58073294 -0.16492063 2.0626714 6.295226 -5.5031366 2.660564 -6.5735965 -6.3467774 -9.599112 -9.023567 4.120438 -7.1574736 1.3126214 3.6219475 3.837177 4.3309016 -0.5106029 4.6042805 -7.464563 -0.5726109 18.176073 9.355548 -1.0773582 3.8683722 14.05888 1.3886703 -4.7066965 -22.221138 0.28287104 -10.221537 9.087867 7.7706003 -7.042464 -7.231586 4.2075624 15.944834 6.8932076 9.12644 1.7276239 17.610167 2.1841254 -3.5937393 -13.977893 7.0687313 -0.59061646 4.0431805 9.757565	7-methoxydeoxymorellin is an organic heterohexacyclic compound that is deoxymorellin substituted by a methoxy group at position 7. Isolated from Garcinia hanburyi, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ether, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols and a polycyclic cage. It derives from a morellin.
100437	-4.176949 3.7980592 -2.1064248 -3.0819068 2.2539454 -9.613178 -6.972838 1.0718428 -3.7157712 1.22962 8.744151 -9.377692 1.9470676 13.884514 8.0250635 -0.33265543 4.2115464 1.3418776 -12.383449 6.902136 -2.9216497 -4.5296144 2.552855 -7.846718 2.0571582 -1.4169161 -2.1453009 9.855478 -3.0236602 -2.226428 0.41387513 -0.9657525 4.723616 4.2026815 -0.30959365 5.3852954 0.604218 1.4415239 1.1645757 -2.4187136 -1.0299797 4.0257745 0.38738406 -7.720563 2.2040606 -5.729815 10.265443 -6.208868 2.2122767 6.4437613 7.4503565 -0.52251506 3.60957 4.25008 -3.0493755 2.1188269 -6.7592354 -5.908645 -5.471479 -1.697632 -4.961851 -1.8138807 -3.2555676 2.380754 0.0712229 -1.3769621 -0.21623865 0.3300192 -2.9823985 6.528833 3.208737 0.34422562 0.41929293 2.443928 -2.6047368 -4.00992 -8.288144 11.852376 9.1589575 9.129082 1.4683236 -5.4462447 -0.19926077 -1.4224687 -0.12236516 -1.7506809 -0.89508617 -5.3826914 12.030438 -3.4690294 -2.5566676 -9.179317 0.024096206 -0.09862612 3.7636192 2.1973536 1.2331625 0.49419808 -6.3224854 0.15445057 -1.3199394 -8.373839 -8.097858 -4.018591 6.1062527 3.1533818 -1.3364804 -7.5033393 2.8094912 0.26690695 -5.171912 -4.5403757 -4.827222 -2.201028 9.057806 -4.8314233 4.1290793 -1.0767128 1.519303 6.2788234 3.523455 0.2816274 -5.1444707 -1.2249333 10.728827 -7.735632 4.91484 6.86583 -4.405077 1.3475692 4.111965 2.1234922 -9.578086 0.038876563 9.485443 6.2412496 -2.9880388 -4.310863 3.0821276 6.7999954 -3.829246 -1.1187712 -2.8722167 4.417515 12.104597 -8.634886 -2.1123674 -0.2460838 -7.5777526 2.9789941 11.897899 -5.6344852 -16.681028 4.2363935 -4.3648677 3.68137 5.674238 0.3114316 0.24066217 -10.087866 -3.3802142 -0.31595457 -2.4165735 -2.874379 10.652079 -3.8820639 12.933643 6.413252 -3.0413027 -5.4142346 0.9650566 1.1656617 7.341814 -2.14546 3.8322382 -3.5207329 5.0675 0.44249538 -6.4786 2.1591232 7.6766047 -1.1812954 -8.720448 -4.144493 5.2145057 -2.22598 -8.698799 3.457958 -1.4959756 2.2953985 5.625693 -3.0785484 1.0498097 -1.4015157 -8.161823 -1.7772405 4.629714 -3.220128 -0.8670879 -1.827745 3.5857768 -10.690831 3.0419362 2.5003083 1.3393763 0.053611055 -1.830878 -1.3166292 7.773343 3.1635966 -2.5127296 8.770545 0.71522254 0.0012566596 5.245164 1.7567505 -1.8563135 5.692506 0.041179687 -4.8258486 3.800587 -11.142521 -7.1570168 -2.3616838 -8.384475 -0.5375353 9.2277775 -3.194171 1.4099368 -5.0556803 4.2412934 12.012249 1.9805987 -3.6208506 -4.1359706 0.44927615 -4.168521 0.42083764 0.7200795 -2.9494307 -0.53439033 -5.637303 -4.2401443 -0.38355708 0.91799986 -3.630166 4.3730345 -1.4619339 -3.312915 2.6931274 -0.8849415 7.0195303 5.4703646 -0.15507406 -3.9270713 -1.6602166 2.8361452 -5.9546843 0.54322964 -7.1920676 -2.1254632 -5.618496 -7.8155866 5.5151963 -8.177643 -1.1260041 -2.1357143 1.6232717 0.045114957 6.115517 3.6374855 -2.8193064 0.2583623 11.517743 12.337618 -3.985494 5.9148746 6.572776 3.2769532 -0.7945163 -10.5506315 -9.76449 -7.737147 9.542791 6.155262 -5.3410172 6.659793 -0.525461 7.446882 0.41917956 0.75069594 2.063128 8.915391 -3.2721326 2.5984507 -5.017389 2.0956678 -1.874611 2.24119 6.6296697	Terphenyllin is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6' and hydroxy groups at positions 2', 4 and 4''. It has been isolated from Aspergillus taichungensis. It has a role as a mycotoxin and an Aspergillus metabolite. It is a para-terphenyl, a member of phenols and a dimethoxybenzene.
10088963	-3.0152135 3.5955238 -0.77172863 -2.7796543 1.6106306 -9.15147 -6.0784745 0.780439 -1.1826446 3.854173 7.373891 -8.79502 0.28852993 11.586527 6.986117 2.6050284 5.1209865 0.52577484 -12.605817 6.446061 -4.5622735 -5.8666873 -1.9357315 -8.009686 -0.1375699 1.3518932 -0.9769964 11.155165 -1.8885356 -1.3003167 3.1545706 -3.2741904 4.360405 4.605506 2.872795 2.2797694 -0.2633056 3.4530246 -1.6256137 -2.4373126 -4.7948723 2.070588 1.122015 -4.821337 1.1013654 -6.329396 8.059669 -2.8724952 1.6118467 10.122854 5.733965 -2.4751143 4.631762 2.794282 0.16664779 1.1032934 -6.495414 -1.0199564 -3.8009896 -1.7960086 -3.7271895 -3.7774553 -2.8305562 4.924871 1.1075646 -5.108162 1.8694726 1.103124 0.3504561 1.0682402 1.1012684 1.0063379 -0.8145896 2.0839067 -0.3840235 -5.104052 -8.371563 11.034173 7.012062 4.6816306 1.0110505 -4.726663 -0.12244782 -1.1487901 0.7667636 -2.0802631 1.121727 -3.593675 11.833168 -4.7415924 -0.30134645 -5.331127 0.7652879 -0.79670715 0.20080885 1.9825392 1.1410099 1.1525989 -4.692304 -1.8139391 2.1525404 -6.6832104 -9.412245 -2.786948 8.1605835 3.3926742 -0.8051278 -5.4684196 3.1510127 1.8699069 -5.0106387 -2.41192 -3.32346 -1.6872014 11.400852 -6.003265 1.4451423 -0.53684825 3.2284982 5.749959 5.0831356 1.9945021 -7.305653 -1.737713 9.766617 -11.486307 6.6602354 7.7028756 -5.332766 3.4452565 2.1926565 1.1659633 -9.305917 1.6162771 10.599757 6.6614738 0.6490437 -2.9513278 6.8641686 7.370079 -4.41413 -0.93850744 0.22648641 4.907678 11.154021 -8.271439 -1.729787 3.6026728 -9.123441 3.1406033 8.372803 -2.5510845 -14.057122 2.3128362 -3.232153 4.2458477 9.211174 2.4593678 3.6817815 -7.742504 -7.019837 -0.38596487 -2.895967 -4.235303 7.6200743 -2.7608051 13.821978 5.700478 -4.102081 -4.3183475 0.78107625 3.4102547 7.0139823 -2.8700678 1.3658715 -2.7653499 4.96548 3.6509569 -6.5581684 2.5138495 2.9536686 -1.2126867 -10.164549 -3.574856 5.503313 -2.8927057 -2.2402356 0.0791366 0.052658472 2.0364826 5.296929 -1.0782046 1.4611475 0.84876394 -6.6458583 2.22869 3.831844 -1.4730048 0.46928906 -0.8266918 2.290971 -7.1066027 4.1709533 5.65204 1.950086 -1.2645419 -1.733823 -1.860148 3.415369 3.6067994 -1.4311334 3.4296896 -0.20664477 -4.082144 2.1324127 2.2097983 -1.103965 3.2645736 0.2122377 -5.5976834 4.6409955 -9.105226 -6.1477737 1.3652279 -7.369877 -3.5957634 4.2009015 -1.153667 -0.75904185 -4.349185 4.4930096 7.498323 1.6985477 -0.97839206 -3.6839213 0.40609628 -1.4239656 2.2867892 -2.815951 -2.459203 0.1566008 -5.5690246 -3.9934416 0.2041487 3.6018965 -1.5069453 1.5934157 -0.49828568 -2.204206 1.9353232 2.7036538 7.3887825 1.3859088 1.9239689 -2.8692353 -0.0063966215 2.7803683 -9.69065 -2.1400657 -3.5302675 -2.5349922 -6.207611 -4.377782 2.279558 -7.3878226 -1.4350315 -0.7228593 1.0133798 1.8950746 4.7551026 1.9735551 -3.5236683 -0.68515706 7.9519963 11.379315 -1.0471635 4.567784 3.7604682 2.2358165 1.1360855 -9.53078 -7.232009 -6.483998 6.029853 7.7114687 -7.560475 1.8797508 -1.8095255 9.305002 1.2780491 0.44129547 -0.87538123 10.447084 -2.0913029 3.122382 -7.2550683 2.5303514 -4.4036245 2.8822184 5.7104225	Taxiresinol is a lignan that consists of tetrahydrofuran substituted by a 3,4-dihydroxyphenyl group at position 2, a hydroxymethyl group at position 3 and a 4-hydroxy-3-methoxybenzyl group at position 4. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a tetrol, a member of oxolanes and a member of guaiacols.
77190	3.172956 3.68331 1.781736 -6.4450636 2.2815769 -3.116781 -3.1287231 5.5221615 -5.61598 3.3513787 5.2847285 -7.86853 1.5341333 -3.6809926 -2.358533 -4.3744507 -1.0192083 5.364523 -8.096232 -1.5373244 -4.7653165 -2.9257395 1.3550987 -12.047555 -1.9542177 6.364687 0.013333101 7.6270823 -6.0629544 -5.210369 1.1552585 -4.9577694 -1.1970193 5.394479 5.9326725 4.846205 -4.9226108 13.70534 -1.9680814 7.1249647 -2.587397 -7.964218 -0.18822095 -2.754457 -9.202538 -0.75813574 -2.5710914 3.2639027 0.032149807 6.4128532 6.7540545 3.236386 5.058195 5.363059 3.781814 -6.8436575 2.1120253 -2.5482717 0.48317885 -2.4934094 -2.4044764 -10.380481 0.8238449 12.153716 6.5275507 0.96851265 -1.1760358 -2.2515163 3.6107028 -0.9665039 -0.7377488 -2.6503327 -4.74216 5.8228474 -1.9741856 0.4162215 -1.0195274 6.0073137 0.8019644 0.79354906 -6.4130144 -1.6192107 0.28797787 6.627985 2.0386724 -0.10145979 3.152956 3.1347783 12.027432 -5.979637 2.925015 7.031678 5.030193 -0.87590766 1.0005251 -1.2521335 2.3492374 -0.80967385 6.5061417 7.1664224 4.892807 4.3414874 -4.2464423 -0.1963728 -9.446429 5.6338835 2.5927417 0.5341441 2.666148 9.5683775 -4.3448343 5.6948347 -7.7733216 -1.477842 0.9782629 -0.20873964 -0.7478414 3.9497466 5.6527987 8.528209 10.802265 3.3759727 -6.4755096 -1.1620306 3.211688 -13.9643755 6.8252063 9.221223 2.6103797 6.5009933 11.472438 -7.158236 -4.0332437 5.0608287 6.5385804 -1.0755303 4.623304 3.786569 12.499193 0.2645294 -6.945785 1.6937646 -0.9801408 4.0677485 10.229122 -14.357003 -5.0727286 10.196357 -7.450413 2.291804 2.9649644 0.5139772 -5.902471 2.6740549 -5.7707725 3.6911845 6.0872736 10.118481 14.256247 -0.90204537 -10.2371435 1.7157522 -6.266538 -7.1605988 7.636836 1.018645 5.8827095 9.51737 -5.371759 7.427942 5.301366 9.342576 -1.7639978 1.6129832 -2.6084738 -0.71765184 13.014793 5.410923 -12.144242 -12.7715645 1.310578 1.5459075 -4.5761504 1.4058133 7.061825 4.3212557 -2.158578 1.2314048 4.4750013 8.499264 1.658284 12.353686 -2.7263157 0.2068573 -0.4508607 0.2612785 1.1161419 7.188125 4.9755955 2.1972792 -7.12202 -1.4066871 2.9073932 4.1626587 1.0095308 -7.2004185 0.685666 0.9282448 -0.6489887 1.8299799 -5.2823396 -1.5909371 5.8203745 -9.45972 0.6855392 -0.39242506 -7.0750356 -2.3071668 7.980523 -2.7216604 -3.4198272 5.9107904 -5.921349 4.7558594 -17.59642 2.4257061 -4.5738444 0.14532328 -6.35109 6.1542044 0.38269135 1.8427432 -5.3358493 -5.365617 0.58725774 1.8412126 11.443865 0.37629536 -4.2408557 1.297123 -0.5254016 -2.5116506 4.022273 -2.0333133 2.7964282 2.7730799 3.778977 -2.1043143 -3.8813324 6.644998 5.4155087 -1.3261843 -1.2954783 0.9936217 1.5227383 -2.9301863 5.4521465 -6.926288 -6.471436 -4.8023114 2.008421 -5.359972 -1.2604187 -5.286179 6.4928904 -0.079582945 -0.44222754 -6.825384 6.7854886 -2.615569 -4.942683 -4.631506 2.5818791 2.627714 0.4880771 9.942541 -4.504119 -4.56776 7.3551297 -3.7328253 -5.2329497 -1.4628552 -3.2720861 -2.5055096 8.210068 4.3190145 2.6372132 -2.0047953 5.9571643 5.480992 8.336286 3.2116835 6.2737417 -0.029557042 4.38521 -7.524156 5.389955 -0.6732137 3.7115161 5.537251	Propyl octadecanoate is an octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and the hydroxy group of propanol. It has a role as a metabolite.
55245	3.6791172 9.854411 -6.9719505 -1.255418 -4.047461 -4.8659306 -9.899422 -1.2872472 -3.7442453 9.750106 8.999512 -8.013911 1.4717125 14.861558 5.4416957 -0.4901655 10.93575 -0.3630651 -13.110563 7.483833 -4.728951 -6.6588287 -8.36856 -3.4973862 -5.2386737 1.9607726 -2.4830914 14.926325 0.39227468 -10.693493 1.2332934 1.0360742 -1.4781399 8.909895 10.305672 0.9765042 -0.83427024 7.1077876 -2.817083 -1.7324361 -6.465867 3.1634076 12.471654 -5.1927667 -0.8270241 -4.3856764 6.0517373 -6.6835837 -4.0911856 2.8823998 8.96595 -5.26272 5.21415 1.0584023 -0.578397 6.221776 -1.8835973 1.1334668 -4.0924034 -0.655586 1.4129741 -3.29266 -5.5083046 10.866946 -2.876409 0.48003858 2.3479207 2.3176656 -0.97424406 -1.4400172 -2.8639739 2.6049674 -4.094665 0.029012218 3.4223034 -3.513511 -2.4541147 11.351677 10.064475 7.688319 0.012025669 -3.47513 0.08040604 9.899118 1.1985065 -6.5266104 5.2736416 -5.2696066 15.41606 -6.6733365 2.9714391 -6.266871 -4.7974663 -0.08657494 -3.2091432 7.0359263 -1.3767568 -0.60068613 -4.9106884 -1.6117947 -0.19171083 -12.765891 -9.3747225 -0.054864906 7.789454 5.1197467 -4.000276 -9.2066345 -5.2442446 8.086862 -10.343533 1.1398683 -0.15997666 -5.9650226 10.374989 -4.31352 0.27717143 0.76365614 2.8571904 9.014678 2.6048603 0.81653774 -4.2098002 -1.3122146 11.333017 -12.736147 10.238789 7.556694 -2.0363297 9.271737 6.5467587 -0.001370321 -13.662868 1.9135928 10.510711 4.8353763 4.288197 -0.074115455 6.0962806 7.1125035 -5.547006 0.8617395 1.3841187 4.1995764 2.4677398 -4.287676 -6.6206536 4.2040267 -6.065444 -0.08735566 0.49651265 -6.837964 -11.254835 4.095681 1.8077093 -4.3816237 3.6332605 2.2203333 1.949119 -6.0339947 -2.009353 1.9247761 -9.26648 -1.6018664 -5.972853 -3.8757482 11.384932 5.160305 -5.040806 -3.8404853 -2.2008286 1.7534682 5.4554334 0.42355025 0.8385136 -5.6704793 0.98364836 4.7661805 -5.8920927 5.273393 1.6090739 3.7779667 -9.5632515 -2.6851778 4.8022118 -1.0290964 -8.580824 5.254348 -1.3571217 1.1195011 10.389544 2.3965337 4.462576 -5.071546 0.5408961 -0.9451572 8.820629 -1.2991406 2.3181832 3.3070312 7.1132364 -5.3729224 4.140385 3.9183118 7.0264006 5.2047477 3.0360339 -3.2907977 4.063672 5.6896996 -0.7686032 6.2173395 0.922717 -3.9631991 8.420705 3.088242 0.10993844 1.4604007 -1.7253417 1.4512341 6.051826 -11.802446 -4.894727 -2.0040553 -3.4631386 -4.9001594 4.3380623 -3.1162345 1.1290907 0.92098135 2.2468686 5.122584 6.2130265 -3.097814 0.43019807 4.3298154 -2.8631346 0.57088244 -0.15492977 -8.574439 -4.1239896 -5.932049 -6.5227003 3.1917467 -9.727667 -3.9111216 3.5918481 4.0607605 -4.7129655 -2.3843834 3.3794994 3.4181535 2.9162428 4.1783314 -2.2524755 4.6495585 6.6897445 -3.4469874 2.226568 -3.9187763 -6.4284163 1.4234383 -7.1981797 1.6142626 -10.036446 -4.6101584 1.4105166 -1.1141026 3.5971925 3.7711666 0.03214401 -2.4673893 -3.6335218 14.068375 10.972489 -7.7593613 -0.18639572 6.499956 -1.475842 -8.804088 -15.979938 -9.005073 -3.8712618 7.0087333 1.005423 -6.978513 -5.7115836 -1.973275 9.114068 4.174557 0.26954794 -0.31591344 13.466746 0.8029921 -1.0712987 -11.235473 5.642924 -0.115653545 0.8952713 6.4492145	Mifepristone is a 3-oxo-Delta(4) steroid, an acetylenic compound and a tertiary amino compound. It has a role as an abortifacient, a contraceptive drug, a synthetic oral contraceptive and a hormone antagonist. It derives from a hydride of an estrane.
25244868	1.6730251 2.1124299 0.555734 0.054717466 -1.0460894 -1.4542592 0.83721244 1.4678004 0.49408504 1.4554644 2.4801784 -0.9011173 -0.47193035 0.24681136 0.46282503 -1.4644636 -0.62109816 -0.24299338 -1.7448323 1.8521184 -2.6157022 -1.1397566 -2.4385343 -0.48908573 -2.097966 0.75291026 -0.7309346 0.6127854 -0.60109174 -1.4384277 -1.5475221 -0.5275594 0.96956587 0.74951 2.0997875 0.2827695 0.68506086 0.57693434 0.39457482 0.44138193 -1.9469985 -0.40374666 -0.16172737 -0.8171133 -1.0893011 1.5706884 1.7697998 -1.2417578 -1.4906875 -1.4726735 2.840716 -1.3037481 1.3885045 0.9564565 2.2964091 -0.11017857 -0.11212912 -0.8945023 -1.7110562 -0.57615554 1.0015881 -0.9033698 0.5290892 1.2488198 0.550412 0.92869747 0.6430926 0.0013406577 0.37188601 -0.84030294 0.16999817 1.3531349 -2.281856 -0.5125667 -0.5796975 0.034004685 -1.6191297 0.16225302 -0.14914787 0.22520298 -0.18084332 -1.5879754 -0.9221761 -0.2651944 -0.4847808 -0.39283696 1.8507184 0.71382606 1.0680252 0.31428868 -0.18841234 -0.5337116 0.21327387 -0.99182683 -1.0877302 0.8290361 2.6652794 -0.60640925 0.70997167 0.35315153 2.0766444 0.77141136 -1.0656761 -0.840037 -1.0258765 -1.1831951 0.47936907 0.021127172 1.3515346 1.4426563 -1.7770333 -0.48892403 0.14178643 0.33881956 1.910702 1.080204 -0.19454427 -1.9144837 1.1657088 0.5273437 1.752899 -0.7342986 -3.547519 0.8444506 -0.07182157 -1.1340749 1.2430683 2.084013 0.53728706 0.8683481 1.0193385 -0.0607401 -1.5870464 0.8132986 1.6208005 0.18736711 2.600284 -0.7685982 2.1243188 -0.061699174 0.64092577 1.0245087 0.17830001 1.3289589 2.4731498 -1.8281236 -0.18510883 2.703742 -0.38895833 0.682794 1.639694 0.34821555 -2.2895472 -0.7860626 -0.0753324 1.1775972 1.3242382 1.7473593 0.40562823 -0.11451458 0.091115065 1.1421554 -1.6738228 0.0939631 0.57636493 -2.5364177 2.0703409 0.5374203 -1.5654972 0.61255014 0.62359667 1.009356 0.40496457 -0.402465 -0.027217329 -1.0482732 2.194883 0.6878994 2.41294 -0.3894142 -0.5681095 0.029007323 -0.95291185 -1.3010844 -0.33279642 -0.3036044 -0.36315888 0.06964205 0.7302588 0.082610354 1.045397 3.1084108 0.2744978 -0.1750966 -1.7689298 0.3752743 1.4824524 -0.4589609 -0.99396753 -0.45448405 -1.6082594 -1.0451374 2.2640946 1.6798987 0.8708549 0.445765 -0.11704568 0.40220556 1.5692583 1.8544005 -0.21306086 0.41747847 -0.05311925 0.07911691 0.40275288 -0.62621015 -0.20996378 1.6658913 2.3925986 1.4515738 -0.17447294 -1.5517206 -0.3091007 1.0636808 -1.3346224 -1.6437387 -0.017688267 -0.923206 -0.49503812 -0.053389326 -0.2595334 2.0452383 0.05089587 0.8386706 0.36946905 -0.78627807 1.0166495 -0.76033515 0.5675843 -0.31911564 1.4341381 -0.9554021 -0.8053269 -0.7058797 1.4262892 0.10832 -0.054974947 0.32373366 0.05391273 -0.41785842 0.600865 -0.013960941 1.2967339 0.7808905 0.38507068 0.8681816 -0.030896481 -1.6145539 -0.053322196 -0.1332647 0.098093055 0.3276583 0.26122406 -0.31368855 0.7343759 -0.68134516 0.25583106 -0.68197984 1.3629568 -0.60375655 -0.64696085 1.5074389 1.7909467 -0.7174189 2.0112925 0.29926914 1.0217179 -1.4773204 -0.4103076 0.0954705 1.5263743 -1.8025565 -1.9998848 0.31717378 1.7552344 -1.8397989 -0.054166112 -0.48340333 -0.33193797 0.23698597 1.8002583 -0.024850368 0.1433607 -1.3015577 0.45444986 -0.5669915 -1.086722 1.5157299 1.441953 0.6480166	Hydrogenselenophosphate is dianionic form of selenophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a selenophosphoric acid.
134716586	6.6540275 14.868044 -9.95717 -9.502668 -8.471955 -1.2913064 -16.04355 4.363148 -3.2884781 8.492337 13.287624 -17.511356 5.786584 34.172764 7.8884945 -9.634555 19.099977 -1.0038816 -18.912678 5.7501326 -5.5278525 -8.796383 -2.4976501 -10.610619 -10.720713 3.0389729 -2.9361744 17.3488 -6.982856 -5.3849382 -4.1218176 4.705687 5.4899354 13.239909 7.563538 6.650915 1.4236833 10.222437 -0.3675808 -1.8886192 0.11056006 -3.6776645 2.0579472 -16.06484 -1.575653 -6.8721623 7.7798257 -10.952307 0.1320321 6.3548408 9.602784 -4.113407 9.151149 14.623128 4.555486 13.098998 -3.6520855 -3.0318089 -4.2924304 1.4799216 6.527404 -7.7414484 -10.354088 13.200664 -3.0637636 -4.4339776 1.5235502 9.716543 1.5456487 -0.282233 7.776927 1.4376836 -14.162679 -4.8824677 -1.7505856 -1.6631286 -7.795182 16.687473 19.603636 13.998605 3.496579 -8.568947 5.223676 8.119065 2.3383713 -0.5480036 -2.6637716 -0.79039586 12.424766 -12.045731 -10.890563 -3.0296905 3.586957 -4.1673274 -1.6024905 6.702211 3.3187172 3.0835218 -6.102984 5.8036375 3.857805 -24.96421 -15.222178 -6.397572 0.040526137 5.6312346 4.938479 -8.509038 4.2407694 2.6591156 -7.0378003 3.0952432 -12.21869 -8.264979 5.460388 -6.6746826 1.0779655 -6.771425 6.6948075 15.811552 13.040228 -5.030908 -8.811199 -6.000694 11.656251 -14.931813 14.886281 0.7284056 -7.104335 8.893626 5.9203625 -10.669608 -15.926858 -5.3637724 22.61912 8.465179 2.8389616 1.5896354 16.420603 12.809182 -11.882403 -5.2943916 -6.650749 10.604215 6.997851 -14.721133 -7.1001153 3.0848505 -16.513313 4.0686593 2.0869458 -6.1585455 -32.215336 5.0812407 -4.0322337 -2.5060248 6.136615 12.497135 7.2535825 -15.140583 -1.0149429 7.4223332 -4.7689557 -9.491169 5.5914354 -0.2009959 8.055958 8.304681 4.693535 -1.0341996 -3.800225 1.2619858 6.0590625 -4.9401093 3.3704844 -5.7808824 9.767258 3.0226343 1.6385314 10.213433 7.4100285 -2.0163958 -10.156902 -8.996694 14.410211 -7.3686576 -21.950628 10.30545 6.543401 3.307225 21.71041 6.895957 -0.94999725 -7.0362644 -3.0796835 0.064406365 6.3690166 -10.561976 4.297683 -3.4345014 -1.1207684 -7.275835 6.30595 6.076976 -9.2311535 -0.9323417 -2.091106 -9.69367 12.267528 3.9378645 -1.7512517 20.511879 8.635949 0.117580935 14.559323 -0.100999855 3.4507918 3.036608 1.2382247 2.0504365 5.1644034 -15.264519 -12.500466 1.2775034 -16.453876 -3.0701108 13.66805 -13.435595 6.5694723 -9.787831 3.3918345 11.138638 10.024239 -20.35201 4.915126 3.1024487 8.785053 0.49135792 6.289416 -5.2657404 4.860715 -7.006565 -8.2881 -2.313038 -5.000714 -5.0655103 5.8111124 4.0595174 -1.8530166 -0.5048049 6.141642 9.748622 3.6184428 3.628791 -3.1645374 3.9044006 15.594719 -6.293206 0.96699476 -17.115492 -1.6374092 -7.8942857 -12.583183 7.4752455 -14.795023 7.986589 2.7085235 -1.4993833 -1.7052021 4.116766 -4.515432 4.8700705 10.833295 15.783953 7.9501944 -8.445816 6.814227 14.205176 0.4721039 -10.791332 -20.545906 -6.701646 -9.465116 6.6375175 5.294949 -5.6724167 -2.1937032 -3.9610007 12.26566 -5.668088 2.6095314 1.7918371 16.232841 -2.7391129 1.4013736 -9.58297 6.6478615 6.122287 0.48696843 7.286781	Cis-heme d hydroxychlorin gamma-spirolactone is a metallochlorin that is heme d in which the hydroxy group and the carboxy group of the 6-carboxyethyl substituent have undergone intramolecular condensation to afford the corresponding gamma-spirolactone. It is a ferroheme, a gamma-lactone, an azaspiro compound, an oxaspiro compound, a tertiary alcohol, a monocarboxylic acid and a metallochlorin. It derives from a heme d cis-diol. It is a conjugate acid of a cis-heme d hydroxychlorin gamma-spirolactone(1-).
51039095	-3.4981477 4.436653 -2.2838993 -5.079444 1.3994695 -7.319199 -9.804495 2.8651643 -2.9578307 1.5879155 6.7956257 -9.376048 1.4004585 15.437759 5.9717836 -0.32633293 6.6787944 2.694778 -13.155492 8.503782 -7.546912 -3.9241393 -1.124909 -10.981515 -2.2637897 0.08190113 -1.4895189 10.733413 -5.73795 -4.8678865 1.6390245 -0.526011 5.075963 8.2801695 1.9572666 5.7069387 2.5918548 4.929577 -1.0078481 -1.99681 -2.7433455 3.4073873 0.24994722 -6.9236946 0.3118658 -6.8012486 9.77083 -6.7558618 2.2473738 6.7317195 8.206111 -2.0592506 5.650971 3.0557585 -0.4044413 -0.17186102 -4.2108884 -4.1987133 -7.236047 -1.1834365 -1.983944 -2.2816079 -1.8054036 7.233451 -0.53758144 -1.7166787 -0.90383774 1.8106304 0.18301687 2.5769973 1.1900545 3.464294 -5.402763 0.54988885 -4.121408 -2.7723763 -8.834888 9.847726 10.210524 12.377091 -1.7484647 -5.5473003 2.1787782 4.247746 0.9785726 -3.2231755 1.7270775 -3.422383 14.017859 -5.1476974 -5.9542165 -4.410093 -0.26429713 1.5694363 0.9022099 3.4915707 0.10226313 -0.5660273 -4.963784 0.8773625 0.31034985 -7.2102275 -8.511719 -3.5948687 7.090338 2.482206 1.6037819 -9.633421 -1.1322325 7.6442485 -3.7483528 -5.228234 -6.887808 -2.6334298 11.034151 -8.300854 6.6849284 2.9029357 3.6075282 7.4672837 4.274145 -1.9989493 -6.622491 -1.3901733 12.48904 -11.885397 13.184461 6.6954393 -1.7488997 5.0757713 7.4357686 -0.07919592 -14.2452545 6.3309584 14.273533 5.041932 -1.6694424 -3.2605977 7.2122164 10.933256 -5.4931808 -2.3751638 -0.80074847 4.405015 11.765804 -9.330423 -4.826103 6.0984344 -11.159372 4.970068 10.285478 -2.6531096 -15.402929 2.2929058 -3.2808504 -1.0209429 8.338796 1.6119081 5.3124547 -11.601025 -6.4567423 -0.53575355 -8.229764 -3.3610053 8.845993 -7.7944217 14.089058 8.832943 -5.819575 -4.5501676 -0.19467272 0.9877131 8.239041 -1.8922812 3.8557837 -6.0995703 4.252045 4.5494366 -6.9316416 0.49502134 8.70608 -0.74510586 -6.3434105 -2.7399209 8.417621 -4.3551307 -8.449982 5.888928 -0.92893237 2.1170669 12.324196 -1.9694971 -0.06447548 -3.426633 -5.718533 -2.1049564 1.5132918 -2.5176253 1.3443967 -1.0833507 3.2000303 -9.561022 3.0068963 3.8348572 -1.8767278 3.4454825 -0.6833267 -0.62955385 6.085154 5.4035892 -0.6001679 8.232764 3.904046 1.2763968 7.2575827 4.3479195 -2.041285 4.8499465 -3.4350195 -2.8302512 6.2545033 -13.589084 -9.824454 -4.914814 -10.68205 -0.9155177 7.0027943 -6.4028764 0.6967788 -4.6960096 -0.8764763 10.993412 1.8646138 -6.258732 -2.1728642 2.6624641 -0.3671632 2.3125365 2.1843307 0.053518306 2.9116392 -7.997821 -5.875816 -0.73571825 -1.3546116 -3.4344468 7.3735075 1.0587475 -4.864363 0.7951882 5.1972237 8.050201 7.9426556 1.4250214 -8.390934 1.3902049 6.4032774 -8.998211 1.5068704 -8.278779 -4.2484984 -3.8971627 -10.051052 4.078648 -11.539801 -0.22034445 -3.0616 1.4856014 3.485877 6.1444335 1.2546687 -5.0610604 1.1328834 10.38752 14.427189 -9.422449 2.6485329 4.5229316 -1.31463 -1.0307153 -13.169856 -9.950045 -8.971766 9.335335 7.5031466 -6.510027 3.852343 -1.7321951 8.261846 -2.826819 2.6353042 -1.4812238 12.216577 -5.7790413 1.6047999 -8.531304 1.096441 -1.2451831 0.9069803 7.9305286	AZD4547 is a member of the class of benzamides that is a carboxamide resulting from the formal condensation of the carboxy group of 4-(cis-3,5-dimethylpiperazin-1-yl)benzoic acid with the amino substituent of 5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-amine. It is an inhibitor of the fibroblast growth factor receptor (FGFR). It has a role as a fibroblast growth factor receptor antagonist. It is a member of pyrazoles, a N-arylpiperazine and a member of benzamides.
323623	1.0708383 5.637588 -2.4995072 0.2652238 -2.5815992 -5.629567 -3.8645813 -0.7607218 4.207264 5.0937076 2.39437 -2.5012238 -3.2300608 9.896966 0.69632226 -0.073384225 8.476819 -2.5596948 -11.353794 4.1732545 -2.0418017 -8.926061 -8.637263 0.58099866 -6.838484 1.3480523 0.65155554 6.8511252 2.4290206 -3.3093548 2.7007432 -2.1662538 0.042011768 4.7256474 10.001702 -2.8482015 -0.8373803 4.135714 -2.6594937 -3.015469 -5.1018777 3.1243591 5.6207533 -1.1478709 -1.8549479 -6.119934 0.60881495 -1.1507205 -0.4221356 6.1500597 6.021823 -4.1125584 4.6509686 0.11967034 4.6599655 4.095679 -2.8648155 4.434996 -1.635888 1.5518484 4.151324 -2.1783693 -4.0942645 9.309692 -2.3601758 -0.6435663 3.717811 5.7593603 1.9439223 -4.0693207 -2.3213646 1.8822724 -3.645824 0.8678244 4.212592 -2.2068465 -5.3632603 6.91575 2.6421092 3.8685546 -5.201012 -0.7609979 1.2557672 3.8622599 0.34975648 -3.5290687 3.9187803 -3.5876787 6.5573854 -2.762158 0.50042003 1.184255 -2.2830424 1.8876667 -4.825555 0.050640743 2.247426 1.1580478 -1.3069457 -4.0611587 4.139181 -5.3509145 -7.495885 0.45112374 6.2733455 4.637903 -2.072599 -3.769553 -2.1617858 2.875288 -3.4382908 2.0340648 3.826567 -1.6930336 7.3006186 -6.1882353 -1.6872994 -0.84468454 7.39868 3.823666 1.3371196 2.5375793 -4.9534807 -3.9120073 6.412914 -9.692615 8.783855 0.9400505 -4.829129 4.953859 0.42694294 1.7396197 -8.387519 4.8802457 11.757507 2.0945022 3.5642803 1.3572367 5.469972 7.1852384 -1.811309 -1.396877 0.9503486 3.414461 4.154347 -0.8249568 -4.459645 5.6165824 -7.0433455 -1.0390477 0.5289235 0.6245532 -7.6567187 2.7161415 3.1096919 -1.9244455 7.256752 3.3272634 3.5277143 -4.905029 -6.731096 2.0231671 -3.534158 -1.7852564 -4.255575 -0.35034916 11.980946 4.7118707 -7.0779905 -3.32106 -0.09380126 3.5457342 3.4314291 0.26962999 -3.1500766 -2.3721898 2.5346305 5.734774 0.6884544 4.3669586 -4.7948704 2.877181 -6.528731 -1.1264206 1.3768119 -2.8470397 -2.7903073 -1.5562582 4.570431 -1.0300912 4.952301 2.8817291 0.85557675 -0.35677278 1.1541038 2.0605862 4.4218903 -0.9847729 3.066545 3.5199637 2.3387165 -1.4807682 2.4502087 7.1892257 3.8946445 -0.29473683 1.3001086 -2.6660132 2.8893402 2.8540072 2.1472955 -1.2074834 -2.9927514 -5.8806014 -1.4951723 3.7926714 1.8192046 -1.5973543 1.30711 -1.5760593 0.8954281 -5.8130913 -1.1307214 3.4756544 -4.0216465 -5.507885 -4.146695 -1.4727817 0.7771193 2.9090044 2.2342997 -0.052409716 5.039844 1.4448012 -0.44825578 1.568125 3.4965363 -0.29550114 -4.2622323 -5.742586 -3.042668 -4.303235 -5.6369658 0.116332084 0.87611973 -1.852719 1.3226775 -0.031320594 -2.348482 -5.8871427 4.9268265 3.3323083 -4.163571 3.3952243 3.3923185 5.316236 4.3718143 -5.8061624 -2.304297 1.933083 -6.217774 0.4883287 -2.002082 -1.7038225 -5.361483 -2.7220955 2.245529 -1.2373446 4.7250237 0.66747695 -1.0365688 -1.6012921 -0.5594803 3.5339906 6.378578 1.1321394 1.9644237 0.7381252 -0.8872322 -1.697826 -8.508835 -3.7226233 -0.89763695 3.5077035 0.43852383 -5.409372 -9.556913 -2.6514933 7.0595717 1.990683 -0.17609735 -2.8847291 10.615344 1.8106714 -0.5585141 -8.823207 3.9441016 -4.206558 -0.3308084 4.905831	Amaralin is an azulenofuran that is decahydrooxireno[1,2]azuleno[6,5-b]furan-5(1aH)-one substituted by a hydroxy group at position 8, methyl groups at positions 2 and 7a and a methylidene group at position 6. It has a role as a plant metabolite. It is a sesquiterpene lactone and an azulenofuran.
87471701	2.9039073 6.6138954 2.8598828 -8.160164 0.45974076 -5.836766 -3.9984927 5.6519012 -5.579916 4.828248 7.043172 -7.753571 1.4051069 -3.130268 -1.6003332 -3.9552493 0.31744653 6.247626 -11.311327 0.04903765 -4.962625 -3.5387864 0.23962869 -13.173068 -3.4440973 6.7632627 1.1231067 9.630238 -6.1864996 -6.3011966 1.4743953 -6.0597973 -2.634839 6.065283 9.129792 6.719037 -4.6836877 14.393147 -2.3519213 6.8089986 -1.9460973 -8.624199 -1.3873068 -3.2625604 -10.08083 0.75988275 -2.627116 4.825363 -1.487539 8.03987 7.8627973 4.689333 6.867298 5.595657 4.6311345 -7.5170755 1.7428386 -0.15167949 0.24905483 -4.1630983 -1.433403 -11.851289 1.5897175 13.77909 5.7228775 0.6165395 0.91259795 -2.0264 4.5912814 -2.5007694 0.34872577 -0.9605855 -5.296738 5.751352 -2.9358418 1.045438 -2.4505668 7.797186 2.6914449 2.2959647 -7.530991 -1.3435742 1.1778104 7.90579 2.713225 -0.7798339 4.0188518 4.305779 14.402951 -7.1588306 2.7216496 5.601503 6.245603 -1.5458592 0.67060465 -0.6953511 1.6247295 0.1614775 5.4447336 6.8222136 5.9881816 3.9768784 -6.1028953 -1.8327246 -9.03217 5.016631 0.6233498 2.158628 3.918567 8.906669 -4.8040843 4.239881 -9.781126 -2.709238 1.3872628 -0.39560997 -4.0996494 5.323423 6.6573544 9.862904 12.618115 3.7572944 -5.748043 -0.7939292 4.9727926 -16.522425 7.9941225 12.745071 -0.34295306 8.076254 11.993077 -6.9616356 -4.7211246 4.909772 9.005776 -2.9114044 3.6278086 3.19073 15.311157 1.0452493 -8.00469 0.9127934 0.41487014 5.399803 12.627777 -17.591894 -5.026981 11.791044 -9.791499 1.6459987 2.8528764 -0.079927966 -8.996341 3.3694472 -4.849351 4.0356545 6.651526 11.857796 17.072289 -1.9290144 -12.267524 2.8256178 -5.5252466 -7.9655876 8.814346 1.0790366 7.6073523 9.701019 -5.777602 8.63779 4.8693695 9.695443 -0.89518386 0.97332263 -3.099688 0.05719088 15.278766 6.4013796 -12.608151 -12.820508 0.739225 1.3567967 -6.106565 1.8464488 7.8283386 4.643279 -1.9615647 0.98718524 5.720721 9.098572 2.2205288 14.276285 -2.568521 -0.45087022 0.46371794 2.1918592 3.04667 7.3647428 5.336483 2.3163662 -6.078328 -0.49519557 3.9057672 4.0060563 2.6624997 -7.9479527 0.30523205 -0.565614 0.61302143 1.2229621 -4.1373916 0.018197624 5.6715155 -10.117318 0.23788948 -1.4100177 -6.1718946 -3.0382295 10.464323 -4.6158204 -3.6200218 7.7795777 -5.474905 6.5723267 -20.12585 2.6042962 -6.081245 1.6401736 -6.5927706 7.3483405 1.9414418 2.6529953 -4.6785975 -5.945109 1.72882 0.24637058 12.728723 -0.30373836 -6.6592054 -1.4943504 -1.369242 -2.950917 3.9050338 -3.2739387 4.665573 4.306297 0.9471945 -2.0751357 -4.159287 9.846039 7.505778 -0.324087 -1.3900528 1.8160532 2.388442 -4.867116 7.813268 -8.464962 -7.3261237 -3.8434892 2.2840683 -6.867655 -0.6462757 -4.774235 5.8947597 0.14946948 1.6700436 -6.3126564 8.658461 -4.3277917 -4.8934855 -3.6316135 0.3169396 2.3743265 2.267567 14.155901 -4.291783 -4.925936 8.187359 -4.1592793 -6.256899 0.6257227 -3.3658 -2.0609329 10.36825 4.5353065 1.6619927 -2.2241123 8.007661 6.869815 8.566158 2.2090037 8.151656 -1.3276814 4.5090547 -7.8905945 5.0206485 -0.37691027 4.3603973 5.6890645	1-(11Z-icosenoyl)glycerol is a 1-monoglyceride resulting from the formal condensation of the carboxy group of (11Z)-icosenoic acid (also known as gondoic acid) with one of the primary hydroxy groups of glycerol. It is an organic molecular entity and a 1-monoglyceride.
90658065	2.0595624 15.74201 -0.36714196 -22.535013 -8.374807 -25.429317 -5.465516 13.840272 2.0466268 23.876707 18.767668 -16.87886 7.7552595 12.990584 13.572162 -21.60164 14.947509 -4.194121 -50.171097 -4.6027317 -5.996361 -27.269962 -21.504797 -27.525265 -19.404291 -0.09351607 9.384317 45.956272 -12.812313 -22.278004 -3.1344903 -3.0771382 8.4797535 13.752616 39.60373 12.431572 -4.3271093 22.331146 2.1040764 0.57597053 2.7974734 -5.1135693 -2.222965 -19.160936 -24.902996 10.1163 0.83868045 10.132047 -5.275551 26.967743 28.080116 -12.647399 31.077559 23.737514 29.019907 -9.9479 -11.078463 -0.024973817 -8.8998165 -19.901253 17.690063 -22.716095 4.287578 31.919363 -14.740029 10.0845375 12.169944 -6.66594 21.720161 -7.8851137 13.547453 15.58001 -39.22026 10.1967745 -8.32091 -2.4817214 -32.941345 15.722401 9.961726 -10.006123 -23.752474 -7.27049 -12.768489 11.832248 8.5589905 -1.5516043 14.110293 -1.405333 25.005123 -8.973853 -4.3737006 9.894153 24.031647 6.003355 -5.000668 -4.282458 25.200493 2.11481 12.053234 -6.1210012 18.609161 0.3204346 -30.518354 -11.697537 -7.1468396 13.618958 -3.127859 -5.0404596 17.740604 18.947996 -18.369707 10.409451 -25.409372 -5.100913 7.093047 -15.7239685 -15.858015 11.293229 24.18584 36.29303 33.479477 6.121389 7.617489 8.309583 11.112575 -56.88264 37.9809 31.999598 -13.624077 31.404745 16.157513 -1.5883412 -34.95234 29.76728 41.733055 -2.3830907 5.0221114 5.8050356 60.53757 34.451984 -23.611172 -0.36028284 -1.3266957 22.455658 35.98117 -65.50477 -11.672937 26.593426 -46.97025 7.0612655 -5.0505853 3.7048032 -48.15412 18.076216 10.924132 0.52337164 31.407583 41.732533 57.760113 -19.548264 -51.796597 11.8547535 -17.283125 -24.002401 14.191421 -6.6261687 28.287865 32.299274 -30.34785 7.172702 19.232796 37.28698 4.1247616 6.527118 -18.67937 -9.703888 43.99071 33.513733 -13.845727 -17.707195 -8.873531 4.084154 -27.617851 -2.5686355 22.182665 4.896708 -8.550328 -4.9681883 4.289954 5.1901135 7.4795284 39.739742 13.439628 -4.571314 1.3080657 10.02906 20.250362 2.306345 5.1297092 13.823875 -5.9846244 -1.4056214 18.325209 26.938505 3.1059444 -5.7155795 4.7975616 -8.528167 9.210408 11.259712 -15.020298 6.162628 -5.8304744 -26.004091 4.6555266 -0.045393065 5.0255527 -2.1034956 28.742493 -9.212128 -3.917647 22.966967 -19.68008 19.718512 -35.92849 5.823965 -17.919703 8.761816 1.8095535 11.587816 2.4725037 9.785576 -9.744972 -15.341974 7.900283 4.543138 21.73688 -16.586945 -23.263876 -25.805136 -5.088704 9.419131 0.5679301 -14.609623 4.0644054 11.412108 0.9801862 -5.5329385 -10.454316 20.43607 11.494095 0.570155 -2.2280114 7.4868464 10.449651 0.7235651 13.661788 -29.285202 -13.790669 -4.628506 -9.163085 -32.046047 -7.92048 -2.1864784 6.406895 12.965999 15.678796 13.391937 21.078753 -10.2497 -12.089725 -4.15557 14.904761 6.7646723 15.838679 32.535526 -2.9436407 -6.9271083 17.79467 6.812922 -23.224886 20.322279 -17.057121 -5.766675 26.079683 -12.042794 -7.4743595 -10.033823 35.93431 21.327549 27.64293 4.89289 28.239693 3.8109343 4.3329434 -28.15139 0.89404035 10.492613 14.922763 10.671427	Beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-) is a beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate base of a beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.
6506864	10.745704 9.053993 3.1173668 -11.029898 -9.289235 -11.47853 -13.495007 1.3728443 -12.707934 15.033257 24.359852 -7.625249 15.714425 6.3872876 8.979518 -12.235488 12.929621 -0.15360014 -19.09978 2.907636 1.9210558 -8.899418 -5.247476 -12.051667 -13.885947 -1.1522678 15.227065 25.47678 -5.401416 -13.721671 -4.3670325 1.709738 -4.89388 3.5868933 22.547203 9.285857 6.602429 -1.0627556 7.4283414 2.9441612 9.208097 -1.0721784 0.671957 -5.2997656 -0.29545522 9.434875 -2.0454369 -3.335659 -1.5074997 -5.688057 13.020721 3.1502626 0.6404858 6.260482 0.562571 -0.6847542 -7.919474 2.3502567 3.6207874 -7.7200146 9.066859 -0.4562915 -2.2041256 11.133325 -4.842701 6.905255 5.718085 0.85173875 10.676777 -13.099293 15.046182 0.8932291 -19.336918 -1.1249968 -7.3540683 -2.0453243 -16.949299 9.634081 7.7305374 7.831322 -7.061232 1.2445523 -1.4668627 16.398613 1.1435709 -2.846711 -10.6907625 -8.671504 8.705605 -2.1999211 1.5028893 1.5318729 10.904553 5.062449 -3.3795192 0.072392836 1.7173878 -2.7320726 -4.3204675 -0.9678783 9.24289 -5.6362634 -7.2254176 -2.729117 -4.1715217 8.545698 -3.9946308 -1.4156837 6.983283 3.6480858 -3.1682925 2.9523475 -18.847584 -12.478246 -1.1118381 -6.665345 -9.46342 14.185693 7.336417 15.603233 12.7810545 -4.4696813 19.814363 2.367152 8.96834 -20.415678 11.969318 9.622311 -4.155408 9.457001 2.8062162 -3.1674476 -14.507069 8.01578 8.065449 -6.8973355 -2.878135 -3.618147 21.56774 13.45392 -1.0583229 0.23146296 2.9282973 8.5615015 9.639059 -29.716215 -8.707429 7.512727 -7.198711 -7.269567 -10.607463 -0.9043932 -13.2725 9.151831 12.371233 -9.757621 -6.7526636 11.071313 17.800014 -6.758033 -13.274767 13.01789 4.9296236 -8.738354 8.123441 3.7260144 1.2219889 18.080524 -9.401753 -0.45303681 -0.8017383 21.047215 -3.3922753 10.082997 -8.265673 1.898189 14.166025 8.01523 -2.60395 -3.7051907 4.554134 -1.6452972 -15.178634 -3.8904257 0.68593764 1.9435196 -15.807857 1.0263237 -4.300416 -1.1690125 6.9018345 12.774948 9.405339 -6.0359683 12.637354 11.154818 18.200344 -6.697169 10.556024 8.26576 7.77257 5.162079 -0.5349096 2.830345 -4.4742184 -5.0668225 6.191027 -9.94627 10.087698 -6.303538 -3.591085 7.3096914 9.893864 -6.2496586 8.767733 -4.9737225 5.8099866 -8.560373 4.286657 1.3502271 1.7659258 13.82852 -9.6625595 2.0532663 -8.590956 11.512382 -4.7066936 2.4804735 2.0127604 9.787544 1.0555452 7.2301793 1.9202368 -7.2889147 2.2532284 -7.142625 -5.921336 -12.248484 -9.9622755 -16.330658 -6.3406115 3.5710144 1.1289132 -7.625862 -3.6171007 11.959715 -7.256117 2.989564 -7.495835 10.376117 3.3316855 3.947506 1.7694736 1.7916842 1.1256653 -7.587252 7.946425 1.8669461 -5.053519 -6.1517277 0.83793837 -9.27925 -9.111717 -3.4490519 -5.9803414 11.956253 14.212222 5.6492786 8.531835 -3.1299438 -6.901146 -7.231176 2.8236325 6.039641 -8.71894 7.713349 -0.37224808 12.923416 5.673537 -0.8983373 -17.89835 20.244728 -7.1461897 0.37488008 2.3958542 4.265915 -0.83065385 2.22719 8.054906 11.997059 8.41973 6.237392 -0.76300734 2.9538984 -5.0792594 -2.7596984 -2.5977302 6.381308 6.374812 3.2127006	4,4'-diapolycopen-4-al is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been replaced by a formyl group. It has a role as a bacterial metabolite. It is an enal and an apo carotenoid triterpenoid. It derives from a hydride of a 4,4'-diapolycopene.
82200	-1.0981624 2.2733645 0.74310744 -2.1470947 0.74181193 -2.5349205 -2.732646 1.630151 -2.1524787 1.9508698 1.9787083 -2.6437616 0.45418483 3.6622355 2.3637743 -1.3228657 1.5718033 0.6760649 -4.381431 1.9149015 -2.3639119 -1.7966533 -0.4414154 -3.8663769 0.49552456 -0.028801471 0.07841611 3.5717082 -1.2186067 -1.6896764 -0.729531 -0.8509129 0.96305656 0.982523 0.8823575 1.7489635 0.8287562 1.9610982 -0.9125937 -0.08547494 -1.9938964 -0.17590344 1.8952677 -1.7873625 -1.9400054 -0.40082335 3.3139164 -0.43528607 -0.15125123 2.8614953 2.392518 0.61153257 1.2353686 0.8800676 -1.7706245 -0.49329686 -1.5228373 -2.147486 -1.9935732 -0.68650615 -1.1433136 -0.8216555 0.51450413 1.1790599 0.2504626 0.47293687 -0.9643362 -0.31516695 -0.8505821 1.2397568 0.24059933 1.1200819 -0.85015756 0.6577939 -0.72827536 -1.460212 -1.5488793 3.923481 2.1049895 2.3402662 0.7835301 -1.4621437 0.38549852 -0.74945813 -0.830827 -0.30422616 1.3565936 -1.1186625 4.0933924 -0.63273233 -0.085501164 -2.0320594 0.6884185 -0.08216484 0.6674867 0.36906582 -0.41404372 0.719218 -3.0726008 0.07611565 -0.34137997 -0.9454242 -3.2280097 -1.3946037 1.3643688 0.937694 0.72161406 -1.153121 1.6256758 -0.4107216 -1.314318 -1.9953456 -2.2875395 -1.5249447 2.9798474 -2.5247965 2.042856 0.3676314 -0.011746049 3.547511 1.3650502 0.6195492 -3.2594457 -0.34463078 3.1276762 -3.260128 1.5072562 2.3104765 -0.28762078 0.94706845 2.8744175 0.08136257 -3.6480236 0.5063319 3.819962 2.2436912 -1.1799703 -1.9527849 2.6193583 2.6279607 -2.5193534 0.68201965 0.11468208 1.996232 4.9378934 -3.8944938 -1.1628805 1.0479457 -3.854988 1.9236135 4.869605 -2.614946 -5.851589 1.307147 -1.848974 1.3186427 2.5602074 0.95880944 1.7247508 -3.3143148 -1.8850819 -0.32013905 -1.4594022 -2.3492348 2.9623787 -0.52763784 5.197459 1.9857539 -1.0883932 -0.6037327 0.21225467 0.77723604 2.9360447 -0.47087705 0.8583385 -1.6356978 3.0644767 0.6520433 -3.6174612 -1.0312141 3.4211278 -0.9776887 -3.6388016 -0.7764968 2.2580056 -0.0006376654 -2.0610142 1.0909379 -0.809121 0.43979096 3.1745946 0.6834879 -0.5832301 -0.266324 -2.7848904 0.27029383 1.3899299 0.09657548 -0.25831857 -0.24896646 -0.05551254 -4.6255183 1.7397056 2.1860576 0.13682656 -0.6860963 -0.10524045 -1.0288296 2.7876463 1.35004 -0.38930953 3.197824 0.45660168 -0.7099875 1.0626545 -0.2792517 -2.2797432 1.5717821 1.132542 -2.767067 0.64863324 -2.5941997 -2.6179256 0.42099988 -4.1700463 -0.13524655 1.891875 -0.05199992 0.65061843 -2.012204 1.254859 3.0106053 0.65981764 -0.6601833 -1.6210215 -0.28756642 -0.27539715 0.36410677 0.129669 -0.40967795 0.13339382 -2.5334728 -1.4823626 -0.5079381 1.285126 -0.5946711 1.1334543 -0.5453016 -1.4610095 1.9187444 1.3384005 2.7703772 1.2660605 -0.11844186 -0.967699 -1.1180385 1.8283051 -3.3913016 -0.9419983 -2.7801135 -0.8222131 -2.3780024 -2.6820545 1.3658956 -1.7722455 -0.7409489 0.48170203 0.47147217 0.9852524 1.844811 0.7628584 -0.5019317 0.6786277 3.622169 4.686973 -0.11620794 1.3490436 1.3973783 0.43265963 -0.5163204 -3.0951116 -3.3993018 -2.5687282 1.7046521 2.9294252 -2.1300917 2.3113353 -0.6030212 3.323303 0.77627224 0.8470086 1.1489174 2.8884685 -0.89167833 1.2129633 -2.1274438 1.09422 -0.3583002 1.4300532 2.582087	2-(2-hydroxyphenyl)ethanol is a phenol that is 2-phenylethanol in which the phenyl ring is substituted at position 2 by a hydroxy group. It has a role as a metabolite. It derives from a 2-phenylethanol.
25150859	3.6282206 13.670095 -1.8494031 1.6649896 1.5625823 -17.713621 1.1519177 6.7930493 12.663941 3.491174 3.7505925 -8.227858 -5.681647 15.490953 2.7069216 -1.0270182 7.796918 -2.568568 -26.703869 13.517548 -8.475253 -14.894269 -11.944168 -4.1112566 -10.507974 1.3711119 -1.4520869 10.379245 -1.4028006 -8.510112 0.4979612 1.0799845 4.606599 9.984448 17.29701 1.7734535 -0.26823032 9.3396225 -3.31797 -3.7696006 -7.868144 6.4409165 -0.6411197 -5.022463 -8.132763 0.58899486 2.5735466 2.0679095 1.7899637 9.171866 10.443576 -5.9008665 6.999284 4.340544 11.667727 -3.443856 -4.1889315 0.29537693 -8.55911 -3.9731457 2.4334354 -3.5238428 4.476011 9.788636 -6.538961 0.06774815 1.8554202 6.7815485 3.397737 -4.281392 2.403016 5.925959 -14.070833 4.5513935 0.9772914 -3.2517955 -15.691029 11.72969 4.440467 5.7694955 -7.3202662 -8.794958 0.22591119 4.453348 -1.3754169 -2.9247959 11.356951 2.3034077 9.441469 -8.214957 -3.536693 -0.29740423 2.5313761 2.0690634 -6.237257 0.59639424 9.875358 -1.1142519 3.708845 -2.7593658 7.147436 0.25263613 -14.0427265 -1.2987455 9.207057 0.7911437 2.3604355 -3.0364146 1.5131037 10.109222 -9.760818 0.04711494 0.60730714 -1.0355194 14.989027 -6.412178 -0.7289293 0.56255084 10.198154 6.605645 10.150727 1.0408683 -19.062716 -2.8919077 7.6118865 -17.506144 19.155722 7.4477167 -6.773498 11.381916 5.0942698 3.2113738 -15.992664 14.707041 23.978363 1.8702736 12.083164 0.7910446 13.709366 16.633 -1.079634 -2.6753178 -0.14375761 6.056929 21.244762 -5.5358315 -6.2748065 20.114807 -13.966058 2.1994612 11.580707 4.013468 -18.583118 0.29913533 -3.1193492 5.5416265 18.0533 11.645613 13.326559 -8.022627 -12.134131 0.27299267 -18.420298 -0.7420459 3.8186867 -7.9072285 25.735565 8.099831 -10.831737 -3.8677225 7.760149 8.590691 9.858464 -4.61979 -1.7377386 -2.756806 14.81878 8.7981825 4.0210505 4.301231 -6.9655056 1.4047081 -6.670042 -1.5833642 6.054446 -4.140967 1.8888512 -5.740668 2.1348257 -4.015655 8.377592 6.9084473 3.0984075 0.012640618 -2.9352636 7.981192 1.3388608 -3.6608214 -3.803339 1.435885 -3.2364867 -6.0703297 7.689342 11.346261 8.014232 4.2068887 -0.905057 -3.668638 4.206749 9.283389 5.1523423 1.4176958 -5.998412 3.031733 -3.1683745 6.8098154 0.91123694 5.073145 4.0550756 -5.520338 -5.229223 -9.265321 -3.044992 5.6682663 -6.851368 -11.504069 -8.01316 -2.9461548 3.5836644 -2.5676608 1.0879726 6.4757686 1.4724268 2.5767496 -5.5767646 -0.6763871 11.027379 -1.218719 -6.99225 -5.815176 -0.2784932 -5.8908167 -5.0973516 -1.385755 7.480099 -1.3659071 2.1276584 -4.844418 -1.0468688 -2.9159844 5.5225573 5.095687 -0.6420493 4.389936 2.929636 9.49129 -0.2547118 -15.784439 -4.546049 2.0132537 -6.1302967 -2.845929 -3.3124318 0.39116058 1.2208507 -4.343168 5.6526337 0.9979274 3.8297005 -0.83721817 2.2785158 2.7885747 3.614572 -5.921291 14.353805 8.537073 0.9515277 -9.396608 2.0865493 3.8978539 2.3588772 -8.275833 -3.6559324 1.7217277 5.8494554 -12.311383 -4.146891 -4.7689457 8.793001 0.10950701 0.49309433 -9.148478 16.28005 -5.628257 1.1216564 -11.658357 -4.5220933 0.27806824 3.1321602 5.6662445	DTDP-3-amino-3,6-dideoxy-alpha-D-glucose is a dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-glucose as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose(1-).
40473153	-0.0003503263 6.8923883 3.0952082 -2.9005475 -0.49545008 -13.7976 -3.7473364 1.324939 2.1608129 3.8360507 5.422037 -5.236887 -2.4804716 6.009885 4.2178073 -3.3210988 3.783944 -2.9118366 -15.363562 7.7589045 -4.802445 -7.8497415 -4.91244 -7.0900187 -5.3421907 1.1521783 2.3381891 7.43931 -0.6243324 -5.2345786 -0.66885525 -2.015328 2.5976725 4.659883 9.588715 2.264339 0.55950713 5.597867 1.7577702 1.4563384 -6.540138 1.6432481 0.008586563 -1.4879282 -1.4662459 0.35157496 2.5190036 0.4778597 -1.3513473 7.9980145 7.3658495 -0.78505075 4.553658 1.5945846 5.0725427 -0.16450559 -3.293951 2.0704114 -3.152749 -0.84824353 1.1117222 -2.1020794 -1.0219076 2.9612632 -2.5009925 1.3871069 0.91251 1.4692214 -0.14728628 -4.678223 1.9454104 3.7064333 -5.7015285 1.6260529 -1.6424639 -4.0659447 -10.471605 8.37229 1.9015133 4.5020595 -2.475499 -5.8570085 -1.9761131 1.1762806 1.186869 -1.5497005 1.4463319 -0.09295124 5.3439846 -2.5033164 -0.6916318 -3.143094 0.3818749 1.599018 -0.26101685 -2.2354798 3.4702332 0.98092204 -4.0613546 -1.4289739 3.9551947 -2.623767 -7.6984906 -1.408961 3.9496076 3.2319953 0.2299855 -2.05853 2.930629 1.5355622 -3.2483726 0.58557105 -1.1871793 -3.7876196 9.849106 -5.4438953 -1.2175409 3.711829 5.3183303 6.1703534 6.9229283 -0.48479906 -5.850405 -2.7036235 5.9318695 -12.574096 8.535481 6.3738875 -6.142607 3.4131148 1.3975017 0.63618696 -8.912336 6.657093 11.906612 4.565127 2.2726967 -5.506449 7.6245685 8.431849 -3.6626923 0.91733384 2.1758187 3.9802463 14.264775 -7.5081515 -4.6523085 7.5304127 -6.3634458 1.548291 7.4909105 -0.9184854 -9.501073 1.6018016 -0.50198823 3.0222788 7.8331347 3.5158062 9.651917 -5.5590115 -9.266183 1.8213816 -3.4164984 -2.2976072 6.125656 -2.4939978 15.854592 6.0094285 -5.3557353 -0.86650383 2.764703 6.0477834 5.5757623 -1.265739 0.3119447 0.026405588 7.4092374 4.7736616 -3.1479828 -0.8862023 -0.27378672 -0.29730898 -8.41955 -1.1423523 1.6631876 -2.6058958 -2.761864 -2.6220622 -0.7729491 -0.35242587 6.6194944 2.7920003 1.6078312 2.285375 -2.3116915 4.113843 4.2023287 -0.12800896 1.1181531 0.37036017 0.9507257 -3.6092343 3.53598 7.04983 2.254275 -0.87750626 -0.62996495 -1.6044388 3.5234194 4.158542 -0.19334929 2.3573346 -1.8898368 -1.6712879 1.4433647 2.6014526 -2.0845213 -0.43711835 2.3839808 -4.003963 0.7405789 -2.32628 -4.3276043 3.5898075 -4.6267533 -3.3620696 -1.0977857 0.47093633 2.6441658 0.46413633 1.2628337 5.614492 2.1407113 -0.27393907 -2.6918452 -1.8677415 3.6879914 -1.4830917 -6.42061 -3.1780453 -1.7568656 -3.7393086 -2.1578379 -1.2135978 4.456814 0.9673876 0.62468797 -1.9030553 -3.1061804 1.2824441 2.5344632 5.1454372 -1.7304397 1.667985 1.4219321 2.7587695 2.8299794 -8.2868 -2.8664653 -2.3912337 -3.281116 -4.9153 -1.5096762 0.28581968 -2.8464193 -1.191561 3.400229 2.2233963 4.500247 0.69575596 0.9483819 -0.71474856 2.1975894 5.399177 8.956673 5.721758 2.0418768 -0.07599832 2.3819032 1.3561667 -3.9646266 -3.097014 -2.5519485 2.0252845 5.3571463 -3.7974992 0.61551464 -2.8786166 7.1833515 2.7161767 3.0771866 -0.4759453 9.267929 -1.5376726 2.8588243 -6.8812184 -0.45299688 -1.0729822 5.2420845 4.246175	Trans-beta-D-glucosyl-2-hydroxycinnamate is the conjugate base of trans-beta-D-glucosyl-2-hydroxycinnamic acid; major species at pH 7.3. It is a conjugate base of a trans-beta-D-glucosyl-2-hydroxycinnamic acid.
135926535	2.734554 14.625197 0.50013906 0.8835634 3.2883666 -20.79729 -1.4083997 8.226086 13.386023 5.328856 5.029091 -10.416098 -6.9657307 16.335531 4.4581037 -1.160062 6.651311 -3.3162405 -29.004658 12.611244 -11.204853 -14.889044 -15.365517 -5.0816774 -12.434556 1.245891 -2.2063756 10.492355 0.43656388 -8.116535 2.0702465 1.6633226 4.3998547 9.183731 19.63544 1.3604993 0.034789726 9.467545 0.79024696 -6.177012 -9.585916 5.113061 -3.2295406 -4.365278 -8.520739 0.30920142 3.674924 2.5407617 1.9981756 10.132725 12.119971 -5.902888 7.9424057 5.156848 12.842063 -3.3905454 -2.589068 0.72072494 -8.902836 -5.5495543 2.3991876 -4.63422 5.43133 9.466114 -6.984957 -0.9806552 2.6111114 5.8210773 2.6647465 -3.1439753 1.585507 4.519106 -15.659256 4.5637655 0.6266657 -1.1447972 -15.848284 13.59245 3.873313 5.681829 -6.9726853 -9.110086 0.31608322 5.3632016 -0.40271172 -1.7599595 12.053304 3.119543 8.958927 -8.925012 -3.347072 -2.8352647 3.5194583 -0.101749465 -5.840615 -0.54870707 9.782524 -1.6293298 3.4563813 -3.2283657 6.883584 1.5578078 -14.070866 -0.9063878 8.936794 0.60744554 3.2550402 -0.6308867 2.2103593 11.24376 -11.304303 -0.9634439 -0.38056394 -2.641157 17.456053 -6.387004 -1.5963337 1.4443951 13.852389 7.8592873 12.130394 0.08281395 -21.665253 -2.3162923 9.33127 -16.787975 21.962828 8.216851 -7.71324 12.886995 3.891767 3.911165 -17.237736 15.285536 26.171677 3.0616689 10.519021 -0.23541749 16.12727 17.631824 -1.1625395 -4.193994 2.245679 8.855871 20.932606 -5.7296834 -6.9563107 21.478079 -17.252138 2.4337785 13.227545 4.047492 -21.64074 0.10208438 -3.5654159 5.1700873 20.004082 12.619929 15.263601 -9.652086 -11.234304 -0.07647753 -18.78667 -2.8504546 3.7171571 -9.4666395 28.820498 8.632787 -9.666927 -3.6533809 7.0589337 6.5042715 11.091581 -6.4424562 0.09893855 -2.3743236 13.860594 6.0523686 5.250083 5.1937213 -6.4143443 0.111483015 -5.552881 -3.04114 9.002103 -4.9294906 1.6090521 -6.3731794 1.5257279 -6.2443333 12.501732 5.98555 2.7079527 -0.92147315 -3.6555905 7.69196 0.6847621 -4.8101563 -3.3458204 0.26532412 -0.69883704 -5.9873695 9.284725 13.236411 7.6493273 5.065258 -0.11328086 -5.4448195 6.2170596 9.999211 5.4615602 3.204093 -5.1615334 5.6865172 -1.865124 10.155724 2.6273541 5.6195946 3.4968016 -4.8620076 -4.161088 -14.7593155 -3.8497288 5.2328296 -7.302868 -11.841798 -6.9548244 -4.042222 5.865965 -4.1617618 -0.23463908 6.3740864 0.97004724 1.4042169 -4.431899 0.2638485 13.493855 -1.7595897 -5.2671137 -6.3274674 -0.012978137 -6.3119187 -5.1846957 -1.0132518 8.675523 -0.85787207 1.820646 -5.7277102 -0.14303222 -4.116448 7.8513885 5.0411124 0.95594674 3.9151492 3.5488832 10.741363 -0.78517616 -17.58801 -5.5794873 0.6440944 -7.52032 -4.2043734 -2.7617803 2.403752 1.3059597 -3.845171 5.377605 1.7384082 4.7027655 -0.09378852 1.6307846 5.3237185 5.0696373 -5.98052 17.233849 8.029512 2.1737251 -10.52718 1.2420093 3.6829054 3.6734142 -8.527635 -2.1998768 0.69016176 5.7329173 -12.862682 -3.949405 -7.458151 7.814722 -3.313648 1.808779 -7.3200126 15.623623 -5.42393 1.5693593 -11.89566 -4.449585 0.6106643 2.258163 5.3814197	GDP-beta-L-colitose is a GDP-sugar having beta-L-colitose as the sugar fragment. It derives from a colitose. It is a conjugate acid of a GDP-beta-L-colitose(2-).
14605560	3.852191 6.075554 -0.31618702 -0.9923128 -6.004225 -9.810567 -5.0865355 -2.7610703 5.168581 6.7022624 3.431163 -4.4797015 -2.5348318 8.519444 2.2579193 -0.005714208 13.4331255 -1.2786348 -11.239456 4.4926395 -2.7170806 -12.962607 -7.595389 0.93519187 -6.0264273 0.47249568 -0.89445436 9.208534 0.32763648 -3.8915575 0.78773475 -1.3887973 0.24795997 7.0025053 9.804801 -0.345518 -2.0196962 5.737917 -1.8378811 0.2345294 -5.5926385 3.2633417 10.956696 -4.8865232 -1.1161805 -4.8493986 -1.0584639 0.15353814 -3.7147222 3.522643 8.318492 -3.8502026 4.9710875 2.0349457 2.5927048 10.43198 -3.9753718 6.338574 -0.5537271 -1.4142994 9.324944 -7.76356 -5.247539 12.48396 -3.4728162 -2.6843734 5.3086 6.872347 1.9697274 -1.4546591 -4.0294585 1.5999695 -7.73456 -1.2761712 3.9478617 -4.6350827 -1.9605298 10.995364 3.4719675 7.6007543 -2.1440055 -3.4091146 -0.092528135 9.340775 2.5877674 -6.8272276 4.0534883 -2.4250963 8.936555 -2.6989224 3.949103 -1.0698212 -4.5269637 1.5371801 -4.0210547 3.197673 2.343153 3.1990802 -5.865088 -3.0859575 3.5240164 -7.6687884 -9.418768 0.8409394 9.139855 5.0476575 -2.3629024 -6.2617126 -3.3551424 6.478978 -5.644269 3.52426 3.885108 -1.1408972 9.716714 -4.686562 -1.4289784 -2.5150034 7.7614727 5.932896 2.1686184 1.1882652 -6.388523 -2.903736 8.759632 -10.234061 9.314305 3.1031804 -4.364237 7.3512836 -0.21304677 2.2663527 -8.600478 3.8283772 14.674645 4.473533 4.0213485 2.8193653 9.142629 6.964709 -2.2520823 -2.3134158 1.1382722 3.2524514 5.6762056 -5.851385 -7.251596 4.668284 -4.6577587 -2.4899216 -1.2727454 -1.2889557 -8.390247 3.729485 3.5659595 0.96054447 7.408276 4.656067 5.2876196 -4.139886 -5.6591854 2.2229853 -2.530188 -3.058273 -6.4976177 -0.5558008 15.755365 3.7473533 -9.329664 -5.927265 0.17273247 7.4233103 3.2706883 -1.2874037 -2.3797817 -2.7896917 2.410229 4.9903846 -1.7175052 5.1191387 -4.509605 2.7448626 -9.83798 -2.170148 4.1556787 -1.2779723 -8.148032 2.6209602 4.7663975 0.7983783 8.394165 3.2987547 2.4249105 -2.9289017 2.5122972 0.8692633 11.556491 -0.30175462 2.1037045 3.8879948 0.5598502 -1.1207452 3.2295132 10.281851 2.5661247 1.1490583 6.97061 -2.2923024 4.982404 5.3487353 1.2291052 1.090132 -3.7959769 -8.61199 3.6957574 1.8256036 -2.416134 -2.0905125 2.6304233 1.2707658 3.3578885 -7.2464247 -2.7792451 1.637024 -2.5916104 -9.011121 -2.6140318 1.0830812 2.388526 4.3241615 2.7075813 3.214739 4.3015103 -1.9138091 0.092376955 3.022912 3.5916653 -0.26222345 -5.301255 -9.413623 -4.0851865 -1.8090016 -8.398287 3.0166018 -3.558192 -5.9217086 -1.4264703 1.8000603 -5.3311753 -7.596278 4.073772 2.2726111 -5.5912294 3.0746558 3.4022996 8.198862 5.046178 -4.359865 1.4942949 0.5869353 -8.023118 -2.024734 -2.5720456 0.5971894 -4.3610997 -6.085151 3.5799093 -1.5027488 3.2610548 -2.8283238 1.4341041 -0.71383226 -3.3839312 9.476449 6.4499364 1.4887105 -0.8982937 5.0764523 -2.9029474 -3.3491452 -10.632057 -3.5940804 -1.8824317 2.8319917 0.7781877 -5.5534186 -10.603197 0.35790104 7.9782662 3.243806 4.9541388 -3.7249165 15.052121 3.7542531 -3.8869724 -12.929626 5.115361 -5.026073 4.346436 8.038221	15beta-OH gibberellin A3 is a C19-gibberellin differing from gibberellin A3 in the presence of a beta-OH at C-9 (gibbane numbering) (C-15 gibberellin numbering). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
46878428	1.4867705 4.0547495 2.8371964 -6.8345456 1.3190622 -5.5638833 -2.986689 4.5867605 -5.2710147 3.023549 5.941049 -9.0955 -0.4114019 -2.213276 -2.0868032 -2.7572212 -3.318532 3.6173503 -8.500461 -0.08129055 -6.713421 -4.1156855 -1.129694 -11.219635 -1.6367614 7.3620296 0.86046344 6.068789 -4.195914 -5.000209 1.837437 -5.605562 -1.8043989 5.0162888 6.5768623 5.118777 -5.128019 11.413968 -2.5462866 5.5945206 -2.7822874 -9.5251255 -1.0680752 -1.8790469 -7.90037 0.53314275 -2.0925627 3.9958923 -0.9265139 7.658614 6.604404 2.7648835 5.0967555 4.240697 3.7931643 -6.0646667 3.1068797 -0.44039893 -0.23828821 -2.8173573 -1.8615941 -9.818015 2.765794 11.118181 4.571831 0.42436773 0.013459101 -1.3129058 1.3708541 -1.62357 -0.820774 -0.8803909 -3.3461108 4.5087695 -2.5308092 0.77092165 -0.88171005 5.2962475 0.5684794 1.6372647 -6.438216 -1.7839371 1.0289339 6.320039 2.6004128 -1.829481 5.4062405 3.3227916 10.719905 -3.160548 2.543243 4.1289997 3.670567 -1.6621504 0.9789942 1.0836607 0.047605135 1.0265725 3.1967733 5.924377 5.066149 4.647062 -4.7567935 -1.6757121 -5.948874 3.2233498 0.56259954 3.9363139 2.4470158 6.796015 -4.208649 3.0062993 -6.43742 -1.5318073 3.1318736 -2.0565271 -2.2121067 3.672917 6.2309275 7.9519825 9.763364 4.600573 -8.029753 -0.32515362 2.2831383 -10.980962 5.9969287 10.018046 0.31339276 3.7024066 9.498323 -4.317787 -3.8079205 3.7527745 6.0611377 -2.3570795 3.4472091 2.1169164 12.647046 -1.6995322 -6.634098 0.7727345 1.9300497 5.3978586 10.262003 -12.383892 -3.478025 9.307659 -6.3351865 2.056249 2.6516445 0.79377675 -7.2852154 2.7325332 -3.3969567 3.0720806 5.8126564 9.114787 11.9113035 -0.08639474 -7.584802 1.7079915 -4.8169513 -6.829557 6.2274523 1.0050912 6.1940136 6.1933784 -3.6636672 7.5132523 2.9687223 8.807524 -0.9695105 -0.93390894 -2.7866724 -0.3522702 12.643358 5.7812667 -10.787415 -12.859457 0.48204833 1.1310754 -4.7098985 1.9133736 6.4380145 3.0409832 -0.6981576 0.39854103 5.8873773 8.21113 2.4498205 11.6259165 -3.6557043 -0.8304008 -0.9457644 2.337626 0.06379014 5.8394628 4.5652905 1.4926468 -4.5532293 0.21943991 3.4632583 2.9712374 2.8376522 -6.521382 -0.23676884 -0.12643766 0.0042061955 0.93036413 -2.1526363 -1.2256453 3.5730245 -6.6358504 -1.127425 0.2640884 -6.3105044 -0.6731638 7.58417 -4.2776732 -2.7937512 4.566037 -2.735998 4.4163103 -15.163915 1.1072927 -5.248892 0.30941772 -6.401035 7.7935047 -0.4227355 1.9997349 -4.7109556 -2.9271195 2.360119 -1.3657316 8.991535 1.1170648 -4.267066 1.146701 -0.70754695 -3.1685908 3.0673234 -2.6943703 4.830664 3.2212474 0.118786186 -2.3499227 -4.5178185 6.668624 5.479399 -0.1227148 -0.5449979 3.3734968 1.8802104 -3.4404855 4.559709 -7.6156216 -5.295695 -1.9953815 1.4203677 -4.5175867 0.2860963 -3.5867844 5.220293 0.626096 2.051085 -5.4103785 8.194789 -2.712387 -3.6276586 -3.318765 -1.1318294 0.9355606 3.2880898 9.495154 -3.1479416 -4.048127 5.518751 -3.5161254 -4.0101256 -0.72332275 -2.8187408 -1.7402285 9.270912 2.6943748 -0.30858356 0.44930917 6.6509676 4.9281926 7.224554 2.12616 6.259867 -2.481302 2.1993673 -8.42236 3.1691585 -0.53827137 4.2839375 4.7511296	Sphinganine(1+) is a cationic sphingoid obtained by protonation of the amino group of sphinganine. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a sphinganine.
70680379	3.7909763 8.641713 3.3378966 -16.775421 2.1332223 -12.339125 -4.9855533 10.782009 -11.64476 6.211758 11.327602 -18.352358 1.1101905 -5.299896 -3.4773738 -7.138636 -4.481621 8.94359 -19.541742 -0.1811898 -13.31115 -8.357769 -1.2125657 -26.10485 -6.503271 15.2337265 3.4849243 17.08686 -11.4560795 -9.746699 4.134982 -10.416607 -3.3185914 11.855714 15.247766 12.925047 -10.534722 25.23331 -7.18616 14.81785 -3.5704808 -18.994516 -2.1194642 -3.706158 -20.335312 -1.0884372 -5.1631594 7.5603843 -1.9043111 15.076471 14.080125 8.281841 11.300954 10.540608 9.830023 -14.027286 4.8718386 -0.055120543 1.5265763 -7.7139544 -4.625739 -22.673243 5.380153 24.747885 10.551857 1.7684644 1.1318883 -1.4386773 4.0133123 -5.3966017 -0.6970973 -1.4675622 -9.987432 10.658627 -5.614668 1.5697742 -3.4339464 11.091106 3.314337 4.668984 -15.637612 -2.4521315 1.3162009 14.671051 5.479315 -3.1987648 7.4398994 6.0564485 25.876682 -10.693269 4.449628 10.36691 9.728843 -3.2792428 1.9822488 0.33457586 0.3150881 1.6228844 6.960403 16.371279 11.501894 9.451437 -10.1750555 -3.0091891 -14.296979 8.593885 -0.22766869 7.2176766 7.057378 17.35879 -11.286508 7.998397 -16.60753 -3.457975 3.3802698 -3.863252 -4.8494663 9.680598 12.243575 20.839098 22.780823 9.520521 -14.063225 0.7765751 7.9783525 -29.124443 14.9592495 23.57771 0.27659813 10.501248 24.525686 -12.709373 -8.8687725 8.287932 13.625025 -7.4705057 7.4377856 4.7135987 27.643383 -3.1248941 -14.187648 1.6547196 2.8106422 11.475144 22.194275 -31.37345 -10.133403 20.520376 -17.02202 1.2833985 5.4917517 -1.9480087 -14.368135 8.101252 -9.493165 5.4045296 10.345534 20.423426 27.74122 -1.3530265 -17.948395 5.035918 -10.271859 -16.071112 14.645476 3.4819193 12.978283 16.439816 -7.99785 13.373224 4.8485293 20.077642 -3.290711 0.61533433 -6.379261 -3.05479 28.01574 13.397705 -27.317799 -29.650072 2.714772 2.6666691 -10.46285 4.1011057 14.953675 9.731625 -3.8244312 0.9632807 12.413461 20.13859 6.164958 25.269339 -6.4294033 -3.6854038 -0.13066247 3.493313 2.3650248 13.53624 10.78927 2.6106043 -10.898665 -1.3113266 7.0415034 6.8524146 4.7507787 -15.834362 1.8230498 -0.035622865 2.5861483 0.5536358 -5.453957 -2.5636618 8.971666 -17.422096 -1.116986 -0.3363877 -13.744179 -2.5412328 16.55916 -8.205297 -6.8093834 11.291823 -8.671802 9.031088 -35.49221 4.303314 -11.173728 1.6591144 -14.378464 18.176054 0.12740828 4.221792 -11.53255 -8.334542 3.8876312 -1.9337872 20.174383 0.9160377 -9.615034 1.0269583 -3.1021857 -6.0640674 7.7368097 -5.986186 9.54769 8.795185 2.121265 -6.296212 -9.400245 15.503916 12.586091 -0.6101166 -1.8778348 7.3651156 2.232047 -7.859028 12.435454 -13.579696 -13.01754 -5.6582384 3.648297 -11.091584 -1.9916538 -7.584146 10.73855 1.1654522 4.2504306 -10.758025 16.069511 -7.52033 -9.109734 -9.060843 -1.101068 4.155051 4.2342243 21.86933 -6.9296002 -6.2220483 13.957212 -8.641638 -11.8600855 -0.24705514 -6.204036 -1.5596298 19.664576 8.205528 0.5627911 0.2722376 13.928822 11.968286 16.294134 5.084472 12.906158 -3.7517846 4.524975 -15.764732 9.134121 -0.68986154 8.591496 9.155271	N-(2-hydroxyheptacosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
91862135	-2.2473822 6.6719594 3.183431 0.7239847 0.9818911 -20.542519 1.0910145 -0.36689422 11.215646 4.2229996 0.77908534 -5.8899193 -9.336374 8.2903805 6.416173 -3.5907507 4.0726166 -7.181239 -22.988825 11.409082 -6.8667035 -12.7421 -9.061781 -5.1012287 -8.150862 1.0713047 1.1366502 5.9475527 -0.8072542 -3.6692903 0.6537843 -0.9377555 2.3646202 9.201875 14.640584 0.811512 -5.2991734 9.355298 0.97719026 -1.2152936 -10.054085 2.9941351 -0.40197316 2.7285883 -3.5863323 0.18678017 0.83868146 4.7628636 -1.7500346 19.412066 5.7449107 -1.2147263 10.327957 1.7977856 11.358254 2.1823752 -5.681929 8.512325 -3.9916909 -2.9334853 4.4024935 -6.905772 -0.043432355 5.028734 -6.6426744 -0.4170249 3.3456511 4.131935 -0.49587286 -6.3820295 1.5467335 3.1554387 -5.78074 3.7135503 0.25087 -6.9188986 -14.7823515 12.018134 0.51658446 3.7135248 -4.8988442 -6.891431 -4.114501 2.7239792 3.584404 -1.5219135 6.0574784 3.0964732 7.1849647 -2.8544846 -0.1729496 -1.2595944 -2.4263084 2.5182471 -0.2791109 -4.796686 9.541668 1.7444046 -0.59672815 -1.9981099 5.17997 0.26733953 -12.929665 0.6669975 8.866708 3.8094888 -1.3081986 1.2839365 2.4793372 2.7142472 -9.280374 5.7229214 5.3784266 -3.1619074 12.375795 -7.8342295 -3.6297407 4.737624 8.031668 9.431629 9.660153 3.0737376 -11.793426 -5.620207 6.0013485 -16.01335 14.075925 5.5522013 -10.611514 7.0003047 0.15950319 2.360806 -8.47334 14.072159 17.838673 4.02754 7.3557625 -3.7393556 12.105012 11.6241 -9.003771 0.26916206 3.9006283 2.3973062 21.036854 -4.8303947 -8.40266 13.815931 -10.410476 1.808161 9.7460165 1.4496258 -5.7288585 0.9287944 -0.29134774 6.477919 16.139715 7.514225 16.599768 -3.1262293 -14.573626 1.4947922 -8.227547 1.1946278 4.5260563 -2.3354406 25.273947 4.919859 -9.716871 -0.99930036 8.755323 10.331331 7.8751116 -2.4668937 -3.051778 2.2557049 11.696323 11.595208 -2.1035762 -0.9834132 -9.825444 4.901492 -9.058507 0.16551481 1.6668149 -2.0790427 3.9631386 -7.0685225 3.66046 -0.9823902 6.480194 5.957357 3.223705 7.2207923 0.553425 5.403133 3.3754563 1.1736577 0.8483837 1.1846688 0.33652306 -3.526513 6.9916387 12.189431 5.7113523 0.5778073 -2.8038008 1.2502059 0.7340285 9.194397 0.668463 -1.871663 -7.9730835 -3.257209 -4.0097003 6.8164325 -1.5003604 -0.5782492 3.0906978 -6.8132873 -3.9217346 -2.3709698 -1.3661638 8.996938 -2.8527355 -10.480051 -7.8641787 3.8406284 5.626929 3.934004 1.0588104 4.492296 3.410223 3.3583198 -2.8161678 0.35871404 11.365696 -0.19021809 -13.559061 -5.4479194 -3.6787746 -2.5770204 -1.2026137 -0.3746066 6.6023855 2.8248756 3.0826104 -7.18799 -2.8320365 -2.4023864 2.249352 3.91375 -5.5831184 4.700051 5.0838923 7.0640426 -0.08077929 -13.568825 -5.903283 3.490973 -6.329944 -5.7650566 3.6785207 0.17813605 1.0484679 -5.7336907 6.0444884 4.7154226 7.0583954 0.35280654 1.0180596 -0.041658238 -0.34835055 2.6555974 15.168356 12.350841 -0.3747025 -6.9270306 7.362689 4.065176 -0.20720518 -3.4487991 0.7373431 1.6497635 11.16179 -9.438977 -3.5335965 -4.302437 12.381841 4.046643 5.161445 -6.1931543 16.602823 -1.6341982 3.3762333 -12.302345 -2.0754533 -3.7468934 8.660645 3.5904386	D-Galp3S-(1->4)-D-Glcp is a disaccharide derivative that is 4-O-(D-galactopyranosyl)-D-glucopyranose in which the hydroxy group at position 2 of the galactopyranose moiety has been converted into the corresponding hydrogen sulfate derivative. It is a disaccharide derivative, a partially-defined glycan and an oligosaccharide sulfate.
17757653	1.4151661 4.4820843 0.03821551 -4.4639683 -2.689882 -5.528385 -1.5261637 3.4674175 -3.460378 4.0118747 2.6275265 -5.483782 2.0367835 -1.5687491 -1.9256278 -2.7513075 1.99911 0.99271005 -6.063518 2.582974 -3.826589 -4.1113877 -1.7267756 -7.7170267 -3.3117666 1.3518753 1.5368917 5.3935523 -3.6631021 -4.810979 -1.4056985 -2.9882247 -0.67652774 5.0306153 3.9661636 3.7597659 -2.1497912 7.1850066 0.5950221 6.7157693 -2.7932737 -0.562615 0.5621023 -1.5468311 -5.793679 -0.2956072 -1.1378448 1.5854211 -2.511702 4.07196 5.6352606 1.6555719 1.9215187 4.2323327 4.4920797 -0.87372196 0.86579466 -0.13661684 0.25598055 -0.8892952 -0.9387291 -6.03067 0.6638222 7.7167144 -0.8252745 3.8067558 2.2492712 -0.44909632 4.1109324 1.0844401 2.099506 3.1425004 -4.953833 1.6396934 -2.5424984 -2.0537734 -4.7877817 2.734484 0.9496722 3.2535892 -5.690813 -2.5446446 -0.8417915 4.442443 2.9022868 -2.5951452 -0.1449875 3.7495172 6.5097694 -1.1606605 0.35080487 2.9092526 1.7591473 3.9114997 -0.81792724 0.622059 2.2946193 -2.7682858 0.31710365 1.337091 3.4465282 0.26674128 -4.692366 -3.1650653 -5.1438394 0.62648755 -2.4860752 -0.5148933 -0.2706225 5.5921783 -1.2615827 -0.86745894 -5.7106476 0.09256034 -0.80020976 -0.5335888 0.4921741 3.2860389 3.0498245 4.6744895 3.7612948 0.79197264 -3.2137706 -2.4851146 1.1632807 -5.9579663 6.0070014 6.830367 -0.27036765 2.4726388 6.388757 -1.3846215 -5.8252454 4.427348 5.90772 0.4305725 0.27197027 2.1540391 11.071944 0.01370056 -3.7821705 0.33876228 -1.2787776 4.371711 7.6822824 -10.64437 -2.645587 4.4573164 -3.7148917 2.982677 0.1334767 -0.68165135 -5.5212765 2.0865707 1.0375546 1.4616944 6.349299 6.374029 8.093983 -1.0632626 -8.579732 2.0657833 -2.0666163 -5.0515494 0.47688228 -2.8924305 7.5983253 5.8876743 -5.2410727 3.0167944 1.1288064 4.644224 0.66919214 1.9420962 -0.9865147 -1.6668798 10.107136 5.7222366 -5.8438244 -7.1051455 4.323539 -1.1932429 -5.455217 1.5760611 4.983782 2.085834 -5.167631 0.9479761 2.8923109 3.803018 4.402276 7.665795 1.6029067 -2.0332944 -1.330738 -0.13910066 4.6147966 3.6386483 2.0283968 0.14620313 -6.63792 -1.0134976 1.9237837 4.479983 -1.3307576 -3.627374 2.9459243 0.8699148 2.9967747 3.774314 -0.86168087 0.6601291 2.011328 -4.184434 3.833644 0.0081646 -5.671275 -3.4123662 7.813186 -0.10430697 -1.7595094 5.560343 -5.353065 4.7482834 -11.807902 2.1880858 -3.291828 4.2790046 -4.4676366 3.5767028 1.5961614 2.5163882 -3.4860992 -4.6917315 1.7465711 2.2054214 6.0350904 -1.1215022 -3.514981 -1.4170057 0.11053111 0.8667512 1.0636778 -1.3728508 0.69385135 -2.7987566 0.540776 -1.227162 -3.6072354 1.3342576 5.203664 1.1860583 -2.15002 0.62962383 0.18967834 -1.0968261 4.517979 -3.6788294 -0.84352577 -1.3942292 0.8288228 -4.74504 -0.9280251 -4.146166 0.86204886 0.79545426 2.055191 -1.9594251 3.6186848 -3.252362 -3.5896773 -0.31375116 3.3118274 3.582421 3.0129151 2.6077452 -3.146533 -2.4445624 1.2864652 -2.3906024 -5.665216 -0.0482916 -0.34888482 -0.6119865 3.474267 0.36028138 1.4256513 -2.2261567 3.1941266 1.9376843 7.5967717 -0.11665261 4.5494156 -1.5107069 0.42189014 -5.3893414 2.2701995 -0.5438618 3.981791 4.5686364	Tensyuic acid C is a tensyuic acid that is tensyuic acid B in which the methyl ester group has been replaced by an ethyl ester group. The (-) isomer. In contrast to (inactive) tensyuic acid B, tensyuic acid C shows moderate antimicrobial activity against Bacillus subtilis. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a tensyuic acid, an ethyl ester and a dicarboxylic acid.
11628804	4.917708 6.8929977 -2.0296164 -5.900846 -8.585951 -10.802471 -6.663491 -1.8088617 3.5302556 11.271942 12.062581 -11.04137 -2.3258672 15.98107 5.9428587 0.7587369 21.030594 -3.5349908 -16.194212 9.180461 -5.130327 -17.239143 -9.621078 -4.263307 -10.371929 0.6687924 -0.12311843 22.824984 -0.8668682 -9.542125 3.1277542 2.135747 -0.34293568 10.13626 13.866435 0.56926525 -1.6525011 9.228027 -3.7683048 0.86914253 -9.864963 9.737257 17.420858 -8.033499 -1.9094421 -6.0068135 3.3786309 -2.4666343 -3.5486557 9.077073 12.767774 -8.781436 6.84556 2.7346053 5.7904496 13.013307 -4.730008 9.320533 -3.1925397 -1.1552943 9.190535 -10.585864 -4.981323 20.146168 -7.60364 -2.5610795 6.011624 3.7557092 6.419663 -1.9481872 -5.9545236 3.9635136 -13.198779 -0.7915363 3.602541 -8.680517 -8.229837 15.802262 7.893361 10.870133 -6.482156 -6.1983457 -2.5254767 10.704061 4.813628 -10.322366 1.9953153 -5.780875 17.703478 -3.3342602 4.124913 -3.6648457 -4.789999 7.2015066 -1.3209816 6.3514156 2.340704 2.5673592 -9.431294 -6.3992224 4.437874 -16.540398 -13.096218 -0.39002958 7.881577 8.198406 -11.29633 -17.047716 -4.9527707 13.583299 -10.332612 4.4917593 1.6378617 -0.7286362 12.9051695 -10.617524 2.2988281 0.2269656 8.332858 12.656449 3.8400974 4.769972 -6.0000653 -5.207525 15.300567 -19.093433 17.177807 7.2975855 -6.9845233 11.732419 3.235261 3.345245 -20.052343 7.4589777 17.420145 8.901095 2.5005987 2.4317262 18.86714 12.638154 -10.929023 -1.6887646 0.21900195 7.3746943 8.483658 -17.202227 -9.661049 7.90826 -9.554486 1.9112062 -4.016484 -3.1000652 -14.679033 6.152933 8.89607 0.7566599 11.054145 7.8755336 13.19618 -9.144374 -12.081344 2.609618 -7.3326607 -6.7358594 -14.007635 -3.156627 20.854067 8.211775 -13.486217 -5.969102 3.020329 8.878573 4.489101 3.0596187 -3.1177385 -6.407433 4.375718 13.672958 -6.4108734 2.1934285 -1.11363 4.2068353 -15.174426 -1.4616216 9.259902 -0.9717158 -13.159899 3.131202 4.423071 3.434707 14.356929 6.162713 8.412231 -8.391257 2.7681663 0.37746 14.888862 -2.1028833 3.5834916 3.9959488 0.7041131 0.1278547 7.8930697 14.995354 3.4858892 4.3292184 9.630451 0.45005992 7.2365856 10.920263 -0.7856499 1.1931933 -8.393145 -11.47639 7.744936 3.725442 -2.3766778 -3.9019368 6.0294585 3.7853959 8.605927 -6.178564 -11.7777815 1.766885 -5.539619 -10.680386 -2.5124297 5.3538785 1.5706762 8.946966 1.5256937 6.8152404 3.1884441 -7.3653154 1.0756032 7.412315 3.725757 0.11803566 -6.5767226 -13.376771 -4.7673054 0.8994466 -8.308679 3.0209475 -8.881813 -6.943586 -0.26933065 7.7617555 -6.9165025 -6.245815 4.082017 4.9632835 -3.33212 1.7040503 -0.67528605 12.377718 7.0613394 -8.722987 4.462651 -1.0299325 -11.136447 -1.2825491 -8.275642 -0.7435623 -9.466496 -6.580891 1.319588 -0.25096998 7.308234 -4.2722373 -1.1904033 -3.264641 -1.8565145 17.693274 13.097677 -4.5030527 -4.386457 3.3789668 -3.727246 -7.048323 -19.670774 -7.0897055 -2.275877 2.890214 -0.13533741 -10.60877 -11.201153 -1.9775817 14.236108 4.0737247 9.600148 -3.854622 21.32289 3.104188 -5.6270022 -19.268015 2.8366897 -5.6327443 6.5880947 12.386652	3-O-vanillyceanothic acid is a pentacyclic triterpenoid, a dicarboxylic acid, an aromatic ether and a member of phenols. It has a role as a plant metabolite. It derives from a vanillic acid.
3034112	3.6177251 6.701429 -2.3937497 -1.6854367 -4.693749 -5.64305 -7.1170344 0.8886205 2.7271888 10.409481 9.75744 -7.8249826 -4.0792117 12.018502 5.1088424 -3.5407925 15.101489 -2.0084171 -15.029352 3.2931032 -2.7532463 -16.97059 -7.987957 2.3090773 -6.734623 3.231062 -0.41223228 14.40128 -0.42628703 -9.420313 1.6680789 -0.7891102 -0.20364511 7.3574796 9.736832 0.77834344 0.1676631 6.119044 -6.034302 -3.195082 -5.3102245 6.4890647 13.237253 -9.0979 -2.7009645 -6.664036 2.4427593 -1.9276227 -1.8490294 6.456204 8.7041855 -5.237614 10.046088 1.7550843 2.11849 10.341395 -5.1989717 3.6927536 -3.4096832 -1.0645587 11.276815 -7.4539194 -4.6894674 12.763308 -3.6281447 -4.575198 7.14538 7.6827254 2.933459 -3.4180973 -8.538879 0.48970094 -9.336626 0.84220797 5.848591 -4.0129704 -2.3272107 13.664628 5.197515 7.1492248 0.40452003 -2.9391513 0.9518319 6.6844807 1.1976088 -4.97191 4.590588 -6.022422 11.5205965 -3.9926908 4.045123 -3.7355587 -2.595738 0.1583113 -1.5955224 6.237006 2.3132749 7.3746924 -5.9728293 -5.8289685 -1.844665 -12.928051 -9.049818 -0.082444 11.313206 7.7016215 -3.1468568 -11.52658 -1.6955757 6.3279843 -9.8253975 3.5537565 0.58294797 -3.948069 12.197833 -5.7685733 0.38761747 -3.9244223 5.5008016 10.780649 4.2894793 1.2217 -5.9318047 -2.7721615 13.228285 -15.268619 10.78839 3.268053 -3.475035 11.498976 2.4675019 2.2618654 -8.349663 5.0273304 13.620025 5.589744 3.699541 1.186197 6.6476316 11.534844 -4.9419355 -2.9161308 0.1820085 5.4012 6.9245253 -6.8467317 -6.903883 4.55877 -9.066591 -3.8257208 0.62419474 -4.535733 -13.391829 3.0988815 3.4040449 -3.1538782 7.178126 3.5471013 6.852296 -8.8771715 -3.8582082 2.7992294 -5.040991 -5.642546 -6.3263855 2.158882 15.206647 5.325564 -13.006472 -8.420834 2.0719292 7.6014705 3.8150604 -0.5106999 -3.2652135 -5.7852087 -0.11262599 7.0725627 -2.5356042 4.912793 -3.243505 3.775074 -12.247875 -2.7288256 4.1011024 0.59546685 -9.285307 4.6480684 3.3589268 0.5206791 7.168092 0.69155335 2.3476133 -3.0119605 4.621339 -1.1983418 12.216712 -0.3731308 0.3311908 3.9049711 0.8080734 -4.2890916 3.3243566 12.867318 2.982935 4.212339 6.7553515 -2.2927303 5.686256 6.1369467 0.42133713 3.045863 -4.3896747 -11.232332 3.9544764 1.6459132 -0.121257015 0.950576 0.07399528 0.4861815 5.8927584 -13.392168 -6.5261526 -1.152582 -2.0128334 -9.084479 1.8202269 0.90188825 4.261601 4.015537 2.6821551 5.7466683 6.0435658 -3.3501585 -2.2803466 0.77103686 3.3122284 0.34642273 -3.397299 -13.079021 -4.0135255 -0.87796736 -11.244498 3.4594364 -5.4814405 -4.9053392 -0.27300254 4.7688084 -6.46541 -7.05032 3.9857905 4.484015 -4.5998755 0.3897005 -1.0715306 9.656555 5.942477 -4.4404397 0.30764425 -1.7142403 -9.037207 -0.26338154 -4.5406003 4.4131923 -6.6153092 -5.7748284 -0.78087115 -1.3625959 3.1075425 -0.18414748 3.1000624 -4.3244624 -2.9963672 10.333705 12.2003765 -1.1552174 -0.36148685 6.902175 -1.6659282 -3.0372617 -15.26117 -5.45222 -1.6433935 7.1572084 3.040819 -7.1295295 -11.513091 0.9682895 14.442971 4.4312606 3.9205022 -2.3107417 19.24448 4.847303 -4.146562 -15.023756 6.33989 -3.7481966 0.7094331 10.650939	7-deacetylgedunin is a limonoid that is the 7-deacetyl derivative of gedunin. It has been isolated from Azadirachta indica. It has a role as a metabolite, a plant metabolite, an antimalarial and an anti-inflammatory agent. It is an enone, a cyclic terpene ketone, an epoxide, a member of furans, a limonoid, a pentacyclic triterpenoid and a delta-lactone. It derives from a gedunin.
56834381	4.267359 4.8449244 -4.2575483 -1.799913 -5.907995 -2.4321778 -7.7818747 -1.1316459 1.0401639 6.9517703 5.133152 -5.1094356 0.7751831 14.211474 3.6142066 -1.5399536 8.575734 -1.7422373 -7.886945 6.6997166 -5.5164385 -7.505041 -7.759643 0.3218786 -6.234831 0.82798666 -1.1114324 11.923869 -0.5362302 -5.486744 2.5422313 -2.629913 -1.1374735 6.4797997 8.692674 0.7334077 0.50149363 3.5670147 -4.3209524 -1.3826524 -2.3646958 4.1733055 9.790582 -4.8086667 0.4592473 -6.0711436 3.4848402 -4.1627827 -1.454352 4.06218 7.4352946 -5.4437995 3.9060416 0.8834052 0.021336041 6.6835527 -0.5184945 1.8209878 -2.0933204 -0.46264553 5.515896 -6.294857 -4.2524233 9.91275 -2.477831 -2.7889376 1.9115914 6.2422514 -0.7854735 -0.30288118 -3.7024748 2.1746612 -4.790958 -3.3518043 4.343611 -2.6608388 -1.352793 10.311736 5.9459033 8.446101 -1.3942875 -0.5264119 2.2054737 8.076733 2.771419 -6.7158437 2.530971 -6.039742 13.595103 -6.1187696 0.7762907 -0.7534241 -2.6980987 0.5594916 -1.9403397 6.6750846 -1.5288074 3.3467577 -5.39725 -1.4645603 -0.37118918 -10.422276 -5.947073 0.31054172 6.070216 2.3643324 -1.9062127 -7.473644 -4.1431484 4.301223 -4.0923448 -0.42921478 -1.2775786 -1.0752177 6.8226347 -2.063225 1.6971903 -1.6441985 4.531148 5.490276 1.9981122 1.8079503 -3.0982428 -0.334045 7.5333505 -10.399006 8.700057 2.4326775 -2.0028195 7.2312107 5.5003552 1.8217192 -10.343502 1.4665914 9.662687 4.0338697 2.4982889 4.2227106 6.0658994 7.960305 -3.9214375 -1.3576865 -3.0749855 3.0301733 1.5234636 -6.8467107 -4.9689007 2.2660508 -3.5831654 -0.2515769 -2.4184442 -4.11321 -10.099117 3.947877 1.3233217 -2.8020017 3.5881028 3.3753314 1.8995923 -5.2448244 -3.0767524 0.8756338 -4.9769835 -3.9463484 -3.2070286 -1.123487 7.681795 3.5904853 -6.3545213 -3.63337 -0.36908597 5.041875 1.9830278 0.977577 -1.1579266 -2.6551867 -0.56101716 6.3211513 -1.8169426 2.6444204 0.4458158 3.5455594 -6.12496 -1.8439165 4.842531 -2.172472 -7.91029 6.2073655 0.56072736 3.3829317 4.9953184 3.4365857 1.3438246 -4.153358 1.4027687 -1.0878565 6.315922 -1.7516375 2.4597077 3.5897894 2.8508916 -3.095487 3.2895267 7.4436016 1.562156 3.7224824 3.8349802 -3.4952343 3.5779433 4.702994 1.0553255 0.65700567 -2.1501658 -3.9473584 1.9867544 1.7043563 -0.78143364 0.24561241 -0.58288676 0.0894167 4.61611 -7.48124 -2.744518 -0.79727966 -3.719053 -5.896078 0.60386604 -0.36706156 0.98889977 1.7115026 2.989897 3.5055416 6.1315 -5.645658 3.8503408 2.2801077 1.0103877 0.48693013 -0.5836209 -8.120175 -4.1748986 -2.857104 -5.1309805 1.4811798 -4.256977 -3.1123195 0.34069708 3.0792618 -4.071862 -6.664395 1.652003 4.359665 2.0629 1.7364042 0.20515442 3.5707555 4.647238 -2.8482747 2.9482844 -1.1652625 -6.459156 1.7545955 -7.227405 0.700005 -6.814262 -3.8275862 1.4082077 -1.9352221 1.9403921 1.2663625 1.6436319 -2.219152 -3.9208772 8.225744 5.15444 -6.896557 2.588124 5.121443 -1.4626803 -5.310706 -11.546079 -2.4975877 -4.736586 6.843234 4.170475 -5.932649 -8.401609 2.1809258 5.8871794 3.2414603 1.5518956 -0.38411385 11.249602 -1.3141363 -3.848274 -10.552532 3.1021705 -3.245078 -1.7350198 6.9390144	Rel-(-)-(1S,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a hydroxy group at position 1 and a methoxy group at position 4. It has been isolated from the leaves of natural product found in Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, an ether, a macrocycle and a tertiary alcohol.
79023	1.0495368 2.6601996 -3.1470215 -2.0562954 -3.3905506 -1.2254415 -1.8041508 -0.18300986 -0.0808157 1.0713916 2.2362387 -4.1300917 0.4999925 7.2539873 0.21639183 -0.79083943 2.6576445 -1.229837 -5.100028 2.2333748 -2.3764944 -2.8978057 -2.467515 -1.3104128 -1.9421858 -0.38929233 0.5093641 6.3806205 -0.6255429 -2.2840796 0.8645804 -0.54440224 -0.67625976 3.4498413 4.5653653 1.6254935 -0.18536195 0.26164803 -2.1787589 0.41999605 -0.8247876 0.61928755 2.1395338 -3.0653853 -1.4864957 -2.3332589 2.2638805 -0.81113297 0.5072109 3.0431268 3.479085 -0.7152418 0.438705 1.4673867 -0.03712754 1.4769367 0.0700978 -0.5438199 -0.7086994 -0.4354212 -0.3448681 -2.346357 -1.1002567 2.978612 -1.5058377 0.41160324 2.1645155 3.7156873 -0.5556474 0.30464086 0.065390885 1.7407051 -2.845385 -2.3390987 0.3903601 -2.7123742 -2.384834 4.963032 3.7921336 4.33905 -0.7715255 -0.74431294 0.17591989 3.333476 0.8399541 -2.153185 1.2415273 -2.1476972 6.772883 -4.226256 -0.852563 -1.1933784 -1.0533936 0.24183668 -1.7395655 3.6575403 0.21652265 2.1194997 -1.7051178 0.50306594 0.6635741 -5.635753 -4.4200807 0.22356544 2.9396245 0.105764635 -1.7147999 -1.559798 -1.9931645 0.82655 -2.169 -1.095314 -1.4473562 -1.7813601 2.6039505 -1.5960293 1.013077 -0.41039383 1.4803182 3.83886 0.2095096 0.8856649 -1.5022264 -0.31647053 1.8027124 -4.245474 4.367663 1.7374773 -0.87054193 2.9342418 3.908967 0.06334634 -5.2768507 -0.082201764 4.5438843 0.93063 1.7492796 2.441936 3.9799237 4.2708693 -2.5332153 -0.92980486 -3.365472 1.8336757 1.6687078 -2.8591073 -2.3408902 1.8943907 -2.3397703 -0.9576711 -0.6444971 -1.5633347 -7.408909 2.4114344 0.57853115 -2.6616209 2.5832262 1.8379807 -0.1127455 -3.3110054 -1.3554022 1.3225114 -2.3097682 -2.2904303 -1.0134947 -1.3874851 3.768552 1.9055748 -0.69547504 -2.3487618 -1.7999935 2.3098776 1.433848 0.16317344 -2.5103443 -2.2607691 0.47453177 3.5762746 -1.3276569 0.77381957 0.79187393 1.0135822 -2.8731008 -0.6733558 0.6420438 -1.4580219 -1.5262213 2.874935 0.12290579 1.4077371 1.5330812 2.8608632 1.8926601 -2.1367445 -0.37433243 -0.6886826 1.9302678 -0.8234686 0.6223262 1.2138574 0.855771 -1.9627265 0.98368114 3.2144887 0.24687108 1.4430507 1.1741934 -2.2619207 1.5500333 1.1878425 1.3134075 0.32389918 -0.50697225 0.028568327 0.5425188 1.1298344 0.5227927 0.4675688 -0.70065 0.3648632 0.5974329 -3.4309053 -1.1779149 0.74284804 -2.4114158 -1.7413687 1.2498279 -0.93915683 -1.096783 -0.4313227 1.8362033 1.5134768 1.7858391 -1.7174994 1.4679829 -0.24732795 0.06976812 -0.23763806 1.1662834 -2.7944908 -2.7089894 -1.2625732 -1.3683271 0.39288446 -0.60113513 -0.92959386 0.49409336 0.74965847 -0.41698903 -2.0315769 1.5547312 1.5755299 -0.107923314 1.5636402 -0.79030704 0.9617431 1.8384697 -0.8599017 0.9475223 0.28090388 -1.338175 -0.7699691 -3.2034552 0.7127586 -3.397525 0.6777129 1.3888059 0.31397444 0.4497173 1.2523044 0.54313827 -2.1234038 -1.5341576 3.7039137 1.9943054 -1.7468898 1.7652327 1.7795744 0.054911196 -2.9947374 -5.500535 -1.5500317 -1.4665042 2.5483124 2.380909 -3.101481 -2.8610842 0.67546195 3.6030252 1.5782937 -0.16671452 -0.092088774 4.768129 -1.9164257 -1.7199569 -5.7691984 0.72539884 -0.7172432 -1.0000381 2.704031	Diosphenol is a cyclic monoterpene ketone that is cyclohex-2-en-1-one substituted by a hydroxy group at position 2, a methyl group at position 3 and an isopropyl group at position 6. It has a role as a plant metabolite. It is a cyclic monoterpene ketone and an enol.
443446	6.4388638 7.2240386 -0.6088628 -2.0179722 -5.496986 -4.7073555 -3.2447486 -1.6397914 0.87288725 7.66491 7.33441 -5.2733693 -2.0656438 9.496845 0.86101145 0.7618942 15.723838 -2.4548328 -9.132931 5.7362485 -2.9313502 -9.805943 -7.672163 0.086273685 -8.084518 1.1948714 1.0779119 12.48594 0.5109595 -3.5389283 1.5389822 1.4761432 -1.1535236 6.9248857 10.921492 -0.9754053 -0.7663179 5.0861173 -2.9069226 0.16708907 -6.9237165 2.914556 11.908196 -2.3984306 -2.490298 -1.5485182 1.230713 -1.3276267 -3.7914746 2.5903656 7.2673717 -3.6182532 3.5179334 1.5789281 2.4841614 10.324372 -1.6470726 8.097078 -1.14591 -0.4715702 6.962851 -5.8057117 -3.4186537 12.863835 -4.3192353 -1.837075 3.6860216 3.975988 3.8540678 -5.034842 -3.4785957 2.5653403 -7.6197724 -1.7745824 3.730725 -3.7842064 -2.097577 9.582681 4.2824316 5.330302 -4.627372 -2.8362353 -1.6399773 8.177345 2.9342673 -6.229431 2.378777 -4.2270823 8.874413 -2.8290718 3.7413104 -0.21737015 -4.4899883 3.4974422 -4.068684 3.4697115 0.83783656 1.2537581 -5.575242 -2.9171169 5.4600577 -8.513311 -8.058908 0.33362934 5.462707 5.5159907 -6.6404333 -6.3584046 -3.293139 8.041885 -6.493038 4.2787776 4.660203 -0.3706709 7.0410542 -6.8037043 -1.2004354 -1.3476101 7.1354623 6.5215592 1.4620756 3.1783714 -3.726976 -3.1816802 7.7962537 -9.603174 7.786435 2.3879187 -3.9005432 6.275656 -0.37244064 1.3773776 -10.933353 2.6828303 10.446437 3.1030703 4.286636 1.9913335 10.472813 7.117173 -3.9602633 -1.0150726 1.6645011 4.6489472 2.5337446 -6.0580726 -7.1899424 6.820813 -5.048018 -0.63518584 -4.66002 0.7385408 -6.2549596 2.8968036 6.343109 -0.7514826 5.524896 4.737658 6.240623 -4.210831 -6.5567045 2.3163292 -3.5802338 -2.0286822 -10.303712 -1.1666889 11.168455 2.6056468 -5.0659676 -4.7870855 -1.6410637 4.93822 2.6612773 -1.2370474 -2.6301243 -2.8514063 0.88066345 5.4753184 -0.9889462 3.531026 -3.379362 2.997824 -6.2077622 0.7019231 5.0763197 -0.75749975 -5.3692884 -0.5742703 3.9157467 0.93044496 8.956314 4.969369 4.764116 -6.0943384 2.067029 2.5829985 8.047705 -0.7875163 3.185994 3.6341505 2.121808 2.4176624 4.53626 7.8398447 3.3447845 2.0890825 4.8331323 0.1982227 3.9774532 6.262251 1.5033922 0.5776538 -4.615659 -7.179803 4.348245 0.9095161 -0.039656803 -4.945665 2.3822906 2.604953 4.213493 -2.4097335 -4.1621237 1.1599768 -1.1965225 -6.574387 -3.9589238 1.2161922 -0.7956332 6.463132 -0.58923316 0.27390516 3.0942976 -2.1653538 1.2277819 4.224871 2.787041 -0.62114894 -3.4692144 -9.177379 -4.0302157 -0.90170085 -5.1304526 1.5296695 -5.1050305 -3.2341466 -1.8893232 5.060742 -3.315581 -4.295471 2.6318688 1.404842 -3.3498185 3.2748492 1.9508162 8.1820345 6.1697645 -5.3855076 1.5027689 0.35475698 -7.861638 -0.5392126 -4.1123695 -2.3969831 -5.5625024 -4.333903 4.4962344 -0.9352695 5.579424 -2.9135973 -1.9698969 0.38408536 -2.7244585 7.6157823 5.1223183 0.13942555 -2.2794707 1.7007155 -2.4200978 -4.662635 -10.956429 -3.2733924 -1.7795846 -0.03622663 -1.6860993 -6.0125604 -9.902333 -1.6068965 8.018828 2.811403 4.383472 -4.750739 12.989768 4.683674 -3.4749012 -11.193892 1.904245 -4.4865212 3.1361578 7.262164	Gibberellin A14 aldehyde is a C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A14. It is a C20-gibberellin and a gibberellin monocarboxylic acid. It derives from a gibberellin A14. It is a conjugate acid of a gibberellin A14 aldehyde(1-).
135563668	-6.4976954 31.992315 12.069913 -10.65016 -15.684679 -62.50254 3.2922237 -4.3064866 26.799435 11.745198 8.300583 -17.53866 -25.457525 15.15379 8.696282 2.9202185 19.50072 -19.890198 -72.68854 39.84207 -20.728186 -58.599625 -35.92131 -18.935656 -22.769936 12.282282 16.178383 25.550573 4.4602695 -24.206114 12.042053 -20.526154 2.2963953 32.01539 47.95512 9.1997595 -17.485062 32.29219 -2.2457347 3.6423688 -36.916805 18.629263 7.310607 -2.0128832 -13.609013 0.8495678 -3.2602656 24.175432 -18.818611 56.848316 30.316338 -6.5207715 26.804379 11.347523 35.133488 10.225135 -2.6201663 43.178276 -9.326752 -9.291496 23.247707 -28.11995 9.257445 36.54088 -23.399006 -6.666948 26.200417 12.01195 0.32686496 -22.059069 1.9191934 16.839314 -35.988106 6.481514 1.9548264 -13.444014 -41.660275 34.36281 4.921648 14.324107 -32.616795 -27.472984 -12.738325 13.47517 21.980646 -17.565645 25.795073 11.178461 33.49637 -3.0558543 1.2393203 -7.0108943 -2.6686401 15.981055 -5.062499 9.918058 25.383924 4.9461255 -13.221581 -14.948882 33.643223 -7.061436 -44.11715 -14.2793 25.748096 5.7758226 -16.576633 12.146655 1.332141 22.685999 -22.063663 6.527504 4.5643706 -4.880156 47.770695 -28.451136 -17.9695 21.228367 33.248833 23.209337 18.76736 12.403789 -38.152557 -12.256287 26.048035 -50.646385 41.739037 40.042084 -36.171677 24.29604 -0.4871016 23.710497 -53.422916 45.65057 69.94614 2.9476235 8.846641 -7.1368623 65.099045 37.037834 -22.060015 -3.5920875 7.6459727 19.48799 63.07275 -40.2068 -24.645998 47.37084 -27.602531 4.282392 11.306099 20.385578 -39.915905 13.009214 14.160461 17.218313 60.539852 35.292847 55.984554 -17.054266 -53.68691 -5.442332 -29.263454 -3.4250095 7.81883 -11.1844425 83.80966 17.949718 -36.739277 3.0947819 20.78471 31.667454 29.901937 -11.399039 -14.883256 6.221615 59.399307 51.317543 -16.755285 -8.592649 -27.719238 -3.9505007 -37.98757 15.149749 9.802537 -0.57044214 4.6559086 -13.71226 18.772768 1.3379642 28.720032 22.895922 14.3493595 8.101581 7.804707 25.025154 22.647915 7.9166727 11.626692 1.8676243 1.0034028 7.0889697 20.265587 37.462605 20.446491 -5.0402894 4.2383375 -6.1216455 4.82553 22.85234 19.72873 -5.0209775 -21.78031 -5.445832 -3.741868 22.15387 -14.791387 -5.258568 23.96655 -12.319338 0.0364025 2.666429 -8.546104 37.736782 -30.440895 -23.94446 -26.584522 23.92152 1.6860893 22.40862 7.097039 11.802779 3.7902727 0.9014816 4.051134 -4.562686 26.810015 4.539816 -47.863537 -31.93738 -3.7329273 -1.5958903 -6.752125 -5.1452947 29.929459 -1.6686683 -3.669909 -15.952965 -15.476081 -3.1324248 21.767597 11.846691 -18.23137 21.475607 15.759929 18.421452 7.3277802 -36.48393 -15.223841 12.538216 -21.64465 -23.042532 9.667893 1.0875068 5.8252378 -10.552014 24.667402 11.726129 33.884148 -16.341164 6.971782 7.597623 -9.29857 5.587444 48.685165 45.084023 -8.671505 -19.958376 13.476489 16.589787 -3.7031856 0.37270117 7.8468366 4.328393 32.27019 -24.688831 -22.741999 -5.1884685 35.937813 6.47691 25.352968 -33.13444 63.95628 -14.567715 2.1220691 -58.826805 -10.934916 -16.370533 31.008263 20.391325	Alpha-KDN-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-{[8)-alpha-KDN-(2->]n->6}-D-GalpNAc (n = 1--9) is a branched oligosacharide consisting of a tetrasaccharide chain of deamino-alpha-neuraminyl (KDN), beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl and N-acetyl-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->3), to the reducing-end N-acetyl-D-galactosamine residue of which is also linked (2->6) a single KDN or a (2->8)-linked chain of KDN residues, the number of KDN residues in the chain ranging between 1 and 9, with an average of 3. The diagram shows the structure with 3 KDN residues in the side-chain.
56927899	3.2237673 5.5965753 -5.326283 -0.91607577 -2.076713 -5.7095785 -9.745945 1.9000456 0.85142225 0.85426825 5.829302 -9.14454 -4.552476 14.009055 -0.2844412 2.2316594 10.699196 1.6165525 -10.645334 10.235631 -7.4864197 -2.1059747 -4.641765 -7.3420033 -3.930531 -1.1268252 -0.14583331 9.938901 -1.7177476 -1.9425193 3.0548642 1.5687065 4.712569 7.660693 6.0471272 1.4969449 3.5075672 3.0879703 -1.4924315 -2.4384406 -3.7158399 4.048076 3.3014586 -2.896629 -0.19084485 -1.4674417 5.6731706 -5.12812 1.3536181 1.5842583 6.11951 -2.1187713 2.5248382 3.3361883 -2.6822057 1.615506 -1.1045032 -2.3403378 -6.36785 -3.122709 2.4597132 -2.6433706 -1.4200343 6.812099 -3.1132526 -1.110112 0.2862637 5.2772617 1.1354105 1.072597 -0.21197967 2.518212 -2.6171083 -2.8974361 -0.81528 -5.3402414 -3.5384784 12.205049 12.432548 8.263691 -2.9454808 -7.690164 -0.116576046 7.9092607 3.557506 -6.4431114 1.6913745 -1.0663135 14.915544 -7.5724397 -2.6356997 -5.530028 -1.0795625 1.5305282 -3.4252334 6.1578145 -2.0515041 -3.936269 -4.7294946 1.762066 0.9857945 -9.276007 -9.623648 -1.8583074 7.7277436 2.2298532 -0.90214604 -3.7576709 -4.9501386 7.5836325 -2.3730328 -0.11490908 -0.079021215 -0.18658954 10.639692 -9.112609 0.25755933 2.7086093 6.786891 7.540731 4.3297925 -1.9425085 -8.236534 -1.8160734 8.252108 -8.242678 13.32232 5.655606 -2.7917013 6.1700006 6.455399 0.8701756 -15.853409 7.872496 16.198313 3.666747 5.47669 -0.19210264 4.98899 10.389158 -2.3901246 -2.8502064 0.70914906 7.0247054 7.6879168 -4.777851 -6.2692924 9.787146 -4.122019 2.4024684 3.5614927 -0.7012657 -9.674365 1.3293346 -1.7413728 -1.004868 9.87298 2.9868762 4.113909 -7.055354 -7.793828 -3.0651572 -11.830373 -2.5189123 0.18041816 -11.097288 14.597597 4.9427924 -3.9881785 -4.402315 -3.0301871 -1.6441878 10.739747 -3.5745735 3.588249 -1.7873658 0.97777873 5.736544 -2.6796257 4.642459 5.968734 0.41552007 -4.195778 -2.1486726 7.9631805 -4.993363 -3.2684503 1.7622058 1.039031 2.513706 10.523379 0.062647164 2.9489334 -3.5745034 -5.6297626 1.3776027 1.2748299 -3.893485 -1.0872902 2.1903603 5.286319 -3.343919 1.5293177 3.675413 1.178288 5.7746696 2.2487006 -3.4274504 3.0316098 6.014551 0.49178723 4.026278 0.8133858 3.9267886 8.987205 3.2840142 -0.07847692 -2.6929605 -6.5984807 -1.60944 6.2696123 -9.620779 -7.351532 -5.1526484 -6.5925016 -4.847451 1.7982843 -4.3161764 -0.022725865 -1.2676481 -1.5181732 5.7352414 2.5464509 -0.89672893 -1.1778442 2.81916 0.3176097 4.3918695 1.2500589 -1.6396662 0.66750807 -11.668675 -8.517649 3.15307 -2.502442 -2.3216326 6.562154 5.0997534 -6.8414083 -0.66849166 6.927841 6.0896454 7.6595993 0.9007293 -7.078509 3.399025 6.2111526 -11.598891 3.3870227 -6.1920023 -6.043549 -1.6766497 -7.285702 3.4045992 -11.467724 -3.605536 -1.5668048 -1.3473952 3.8581343 5.234489 4.034444 -2.0976539 0.16410992 8.768238 12.826459 -5.238445 0.41010642 -2.3297477 -5.5955215 -5.4319854 -10.561487 -5.99141 -6.8560925 3.8405879 2.5801685 -7.918825 -2.4010177 -2.756894 4.5479593 0.28274143 2.229401 -3.8848398 13.74584 -5.262303 1.0245217 -10.561781 0.8695668 -1.2368878 0.9313283 7.1213174	Moxifloxacinium(1+) is an organic cation obtained by protonation of moxifloxacin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a moxifloxacin.
99470	6.2188134 5.340049 -1.4468179 -5.4610734 -4.2873025 -8.215116 -6.4241333 -0.10106373 0.899508 10.05374 6.493673 -8.93461 -1.8369017 11.155339 2.2126272 1.0723367 7.8073387 -3.648384 -9.756248 6.9809546 -10.238899 -9.015962 -10.617891 -3.8670135 -10.376072 4.0489492 1.6553108 17.647467 -2.022175 -7.152382 1.8585681 1.7747965 -3.2529478 6.5718155 13.144233 1.0611963 -3.554631 5.505001 -7.8377666 1.6282086 -5.093096 -0.21488342 11.233102 -0.44929445 -2.7869391 -4.1406364 3.5426376 -0.52950716 -2.2238955 8.286894 6.2161484 -3.8482652 6.7129 -1.6565543 3.634311 4.9081135 2.7036138 7.2177505 -0.8421373 -1.0442076 5.8877287 -10.472341 -1.8661155 12.804619 -3.5994434 -2.0273778 3.1008945 4.258309 2.1341665 -3.9661176 -5.275147 3.3298352 -6.44618 -0.59224707 3.6789298 -6.202453 -2.8345485 10.760754 4.0037622 4.6650424 -4.7377787 -0.86176944 -0.7558425 9.030751 4.1335154 -8.129287 7.0718575 -3.77142 16.39788 -5.822731 4.234541 -1.9454863 -2.8456936 1.7021995 -1.9805083 6.6128626 -2.6890604 2.0944707 -4.523855 0.3181581 1.364327 -7.8434734 -9.675755 0.32325748 4.515913 4.6714687 -8.956972 -5.494395 -5.775176 8.782054 -10.038027 1.9435942 3.1052213 -0.26587373 6.7939873 -6.700164 -1.5157776 0.59559107 6.8661 9.913415 5.988332 4.7709236 -5.0941176 -1.4852432 7.1715574 -12.696781 11.079793 7.270229 -6.2675586 8.441018 7.071169 1.0909917 -10.52797 2.4001164 9.019457 1.7414082 5.43009 4.78398 11.691787 6.2495694 -8.819149 1.7916281 1.7663604 6.187478 2.4142003 -8.777237 -6.4985023 6.8090143 -6.653603 1.7654276 -3.4684544 -3.7846406 -7.916921 4.238682 5.0057783 -3.008753 6.829965 6.661586 8.541818 -2.974257 -7.8757415 1.9817206 -7.548101 -6.556825 -10.940567 -2.2291448 9.0178175 2.1145475 -4.8731484 -1.4438207 -0.75873744 5.9973717 0.35331354 2.0985124 -3.7037296 -3.979664 2.4728699 11.48961 -5.7498846 -1.5483562 -2.5191705 7.255925 -7.486328 -0.097809955 7.495717 1.3417317 -0.41409692 0.1833025 4.3593607 5.999445 7.8376455 9.819781 4.424795 -7.123464 2.032476 2.679692 6.881646 1.6584091 3.5861306 4.0827665 4.1445665 -0.19491409 8.652381 9.096042 5.508246 4.636509 2.642617 -1.3277977 2.0359962 5.9076076 -0.05094977 -2.8838134 -6.572461 -6.994329 0.18954119 3.8744674 0.9140657 -3.4353828 0.37514177 -1.0324634 4.6833625 -5.8755 -4.442658 1.8832904 -2.1016316 -7.7339377 -5.7387447 1.9902624 -1.4431095 8.283485 -0.25265852 -1.394529 4.4290476 -2.2346833 4.1703258 2.6000035 5.9615045 1.2350068 -0.72140384 -8.706491 -6.910715 -1.7211281 -2.2403886 1.1486825 -3.4460158 1.5126039 -1.7870771 4.00898 -2.760897 -4.906394 4.159422 1.8801539 -1.6738741 4.132265 0.27034247 6.5856214 6.5696974 -5.1967483 -0.04042097 3.7867203 -6.6237555 1.7662349 -4.9513335 0.10912101 -3.797344 -3.0978262 3.3413606 -3.0118642 6.644002 -1.9614415 -2.4594777 -2.8905685 -5.408537 6.4762154 9.677136 -0.4197494 -1.1802683 -2.4926014 -0.3894421 -7.6602726 -10.439386 -2.6864307 0.37716186 1.26727 3.727887 -8.371973 -12.627128 -1.7216603 11.349382 5.2813134 3.8220863 -0.25331995 13.733256 -1.8927093 -4.577365 -13.940095 1.0590463 -3.0338 2.4982111 5.549163	26-hydroxycholesterol is an oxysterol that is cholesterol substituted at position 26 by a hydroxy group. It has a role as a human metabolite and an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a 26-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
21145006	2.2353292 7.0701747 2.8261752 -2.5936089 -1.8650502 -7.63718 -1.6661363 3.065057 0.23486039 2.7459905 5.425591 -4.2210393 -1.3684028 0.6020738 -0.51881826 -1.7538549 -0.26793784 -0.020177335 -7.495784 2.965362 -5.558282 -5.8236165 -3.9719682 -3.6235924 -4.7166004 1.9069146 1.1472385 3.503485 -2.8978047 -4.419988 -1.2943723 -2.81922 -0.83438325 2.9501483 4.711909 4.308811 -0.68103814 4.516941 -2.3391252 2.703301 -4.07406 -0.35375193 -1.0721993 -2.7288277 -3.1080546 2.8082511 1.9325445 0.9493855 -2.5893831 1.5375844 6.3789797 -0.011596242 2.6651752 2.0837553 4.5145345 -0.99468535 1.0008062 0.44612065 -2.9673564 -2.4390125 0.7513413 -4.1152215 2.6078715 4.0119715 -0.17174354 0.89135396 3.2073371 -0.028112799 1.0060453 0.45906162 1.0921867 4.1371756 -3.573876 0.7474153 -1.9411304 -0.3181196 -4.2891116 1.4297764 0.5829818 1.8651813 -2.414225 -4.202785 -0.80069846 0.103180245 0.7681096 -2.6662169 4.886814 3.9108548 5.3054914 0.12889728 -0.540184 -1.3784394 1.002564 0.26955035 -1.0778482 3.658605 3.8977094 -0.31776643 -0.07947033 0.70975196 4.368714 1.7007335 -3.9135017 -3.5285168 -2.1683 -3.2526755 -2.4287324 1.2813987 1.6193148 3.2591808 -2.745341 -3.5291247 -2.1613457 0.21195455 5.0025697 0.20061225 -2.337943 -0.2512801 2.8945897 2.2901852 4.1301923 0.83560586 -7.9181423 0.029405117 1.3450972 -3.8160682 5.271773 6.71209 -0.47169214 2.9832673 3.1267102 1.7299583 -4.6241627 3.3853931 5.8753066 0.044441186 2.4739215 -0.07690665 8.203346 0.828724 -1.2306567 -0.7059494 -0.8174996 3.76007 6.695133 -7.1585684 -0.08652088 5.4515157 -1.7175517 1.2892792 2.2957697 1.6513829 -6.0924892 -1.262846 1.5724783 2.4445024 5.200985 5.2200847 4.955764 -0.92004204 -4.2242184 1.7666911 -2.9932942 -3.2606838 1.4283048 -2.3240352 6.3649526 0.29629275 -4.6117616 1.9687325 1.5758274 5.1284356 2.6389542 -2.447418 -2.5373778 -0.84209037 7.698088 5.5552015 0.95087504 -4.6110334 -1.5236444 -0.007824823 -4.5332127 0.69465286 1.1004457 -0.41918677 1.2014829 0.114204615 2.8078425 1.7158111 1.818182 6.162597 1.2961198 -0.94700867 -1.3826559 1.4092993 3.3643458 0.9242078 -2.7937665 -1.074736 -3.8603034 -0.0626507 3.8383343 3.7975426 3.251354 0.59079325 -0.024904609 1.6546072 3.475298 3.5830288 1.9986639 -1.482077 -0.9047088 -0.1456725 -1.1026027 0.9223182 -1.7410381 1.4327266 6.234738 -0.37410784 -1.997514 0.23487446 -1.1876614 3.110006 -5.017199 -2.2515843 -1.3324871 1.6595649 -2.9120476 1.5500865 0.27044958 3.1837456 -1.8673172 0.033668377 1.8962278 -2.764218 3.5002341 -2.1037471 -2.2760565 -2.140982 1.0665954 0.061504714 0.44600263 -2.33395 5.96548 -0.050402135 -2.3091552 0.5422082 0.37350985 1.4416915 3.6306994 0.7878038 0.294162 1.3076427 0.32531893 -0.55800927 0.8670805 -3.70737 -0.62141573 1.1137944 1.448337 -2.8639476 1.1463385 -1.4892374 2.1816397 -0.2811748 1.1811929 -0.43923742 3.0753431 -4.4394827 0.88182825 1.7889019 0.22018504 -1.853765 6.904156 5.926045 -0.14977254 -6.14521 0.41530445 1.5554239 1.2793694 -1.0383881 -2.3010886 -0.11789979 5.10185 -2.474078 -0.66203356 -0.3376875 3.1214757 1.02119 4.7716203 -0.126628 4.5319123 -4.2007184 0.44750112 -3.978839 -2.9207075 1.9651016 3.9293795 3.5790424	L-ribulose 5-phosphate(2-) is a doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-ribulose 5-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of a L-ribulose 5-phosphate.
16723322	-4.3407593 7.478964 -4.469922 -3.9402144 0.68196833 -14.991859 -11.148401 3.0879216 -1.9221238 2.1872315 14.208524 -15.248154 1.6316515 23.580734 12.325813 -0.9289936 10.090081 2.2293859 -21.6383 10.585204 -6.092882 -9.773495 1.2511505 -10.55287 2.1404984 -0.23107886 -2.3704205 17.018862 -5.14652 -4.045429 0.5400122 -1.9713185 9.091224 8.811526 1.1217902 7.237956 1.4879981 3.445939 1.0286074 -5.733318 -2.4193885 4.937698 -0.5319347 -13.223716 4.990349 -8.666775 16.591818 -9.958778 3.9561608 11.766287 12.250987 -1.528902 6.6723657 7.5553775 -2.9578795 4.681746 -12.359642 -8.519631 -7.2790914 -2.6410916 -5.543518 -3.840247 -6.775685 4.1845274 -0.4331712 -3.7204847 2.7959902 5.188752 -2.2873178 8.611445 6.5105457 -1.5971818 0.064311564 1.9951127 -3.184808 -7.644929 -14.575559 21.08057 15.884019 14.707248 1.8708308 -9.23567 1.1821339 -0.61851436 1.4944297 -3.1141567 -2.1875308 -8.415752 19.494242 -7.9460936 -3.1822357 -12.46825 -1.3510735 -0.40178978 4.0789733 3.4791567 3.0986297 1.3133528 -7.9784765 -0.06713359 -1.395078 -15.6665945 -14.487632 -4.3228087 11.022035 4.912474 -1.261258 -10.376572 4.42391 -0.5300506 -8.597091 -4.853261 -5.6185822 -1.8453654 15.773303 -8.045104 2.7502306 -4.02718 5.7370415 12.151227 8.622649 0.42630783 -9.261039 -4.4314146 17.034472 -14.037321 10.519146 10.318451 -9.102199 4.738494 5.421755 2.913317 -15.611593 0.66005003 20.528336 11.686193 -3.3816853 -5.805952 5.0242386 16.202118 -6.4523635 -4.0433254 -3.608761 9.579734 18.472336 -11.665653 -3.4940042 0.6033945 -12.829345 2.4641519 17.013977 -6.8360577 -27.305143 6.0202885 -6.724798 4.030242 11.528302 1.0506071 -1.9053615 -16.047083 -5.9428816 1.648144 -3.5582244 -6.170312 16.903114 -6.5760493 20.325962 9.670427 -5.985743 -10.381916 -0.89129937 4.1258483 11.716854 -4.67819 3.5283303 -3.8216162 7.320739 1.809794 -6.9688883 8.006236 8.820345 -3.079482 -16.711319 -7.3617086 6.464081 -4.107601 -11.768682 6.424714 0.48357326 2.8069012 6.9333854 -3.5697787 2.1041992 0.63658464 -13.6494465 -2.4673662 8.195505 -5.319875 -2.8004813 -2.2475295 4.6080575 -16.688095 4.16729 6.375686 0.15787728 1.1588597 -3.5614307 -4.3265953 9.933014 3.5887485 -3.429685 12.658834 1.2243962 -2.1754515 7.426846 3.3118978 -0.9615262 9.487032 -2.1617074 -6.5584064 6.232676 -18.096405 -10.622662 -3.659289 -11.222423 -3.8629348 13.653729 -6.691881 3.684581 -9.484312 8.770807 17.77675 7.1280127 -5.174426 -7.6308107 -0.89148796 -5.0142345 1.9741449 0.46730053 -6.7018023 0.28378144 -13.330493 -11.950261 -0.43986696 2.5648596 -4.8030887 7.32774 -0.72438747 -5.05727 1.3541461 2.743485 13.182033 8.394984 1.1801299 -7.5521674 -1.1117241 6.4246874 -11.164036 1.4970667 -12.019141 -1.8351741 -10.21504 -10.993495 8.284357 -15.308456 0.0065828264 -2.008225 1.1713631 1.3348213 9.985563 7.444838 -6.710046 0.11923618 19.803339 18.76462 -4.92185 9.29884 9.900872 4.755184 -1.5867417 -20.603193 -14.234263 -11.733127 14.885143 11.719462 -10.375558 5.654913 -1.0653045 16.214758 2.659686 -0.4811958 1.3242847 15.432737 -4.162673 4.819266 -8.883463 4.9388776 -5.3535504 3.7326386 11.037677	2,3-dihydro-4',4'''-di-O-methylamentoflavone is a biflavonoid that is 2,3-dihydroamentoflavone in which the hydroxy groups at positions 4' and 4'' have been replac ed by methoxy groups. It has been isolated from the leaves of Podocarpus macrophyllus var macrophyllus. It has a role as a plant metabolite. It is a biflavonoid, a hydroxyflavone, a hydroxyflavanone, a methoxyflavanone and a methoxyflavone. It derives from an amentoflavone.
121232647	-0.6675519 1.2328694 -0.7659707 -1.9296707 2.5707498 -2.9647262 -1.5697498 3.0548255 -3.219134 3.077197 2.2143629 -6.247887 0.51258326 -1.1013792 -1.1653754 -3.6036901 -0.24241745 0.87578636 -6.529942 0.021289399 -3.7466533 -0.9010244 -1.0261573 -6.4715424 -0.8065038 5.160737 -0.620209 3.6898658 -3.8594766 -3.5733843 -1.0181637 -2.1791666 0.38858908 5.1488724 3.0951588 1.0304377 -5.158523 7.1920843 0.9704278 4.1986885 -1.2163326 -4.4317966 -2.2221463 -0.323156 -7.472843 -1.1454133 -1.7965869 2.0417573 -1.4849976 3.6731336 2.2687414 1.7559433 3.4165535 3.906127 2.8668811 -2.2118535 0.96363264 -1.0919586 -0.7007285 -3.080841 -0.33193797 -4.2366295 1.4255674 4.3404675 0.8717881 0.9872069 0.07849353 0.7683517 0.70009565 0.036739722 1.2762048 0.268726 -4.3905897 1.8701463 -1.559846 -1.5231934 -1.0566378 0.9264431 1.8755513 2.3374398 -2.3781204 -1.6945908 -2.1324015 5.2064443 1.8255203 0.36373067 1.5005985 2.753924 4.3502674 -1.3010921 -0.721122 3.796414 1.1887243 0.52342343 -1.740465 -1.4924494 2.129378 -1.365063 2.0800948 4.055645 3.154151 2.351562 -2.4917014 0.77422416 -3.5508358 1.9726336 2.8281565 0.36514235 2.549247 4.889045 -3.3001227 4.004154 -4.4782467 -0.8849191 -0.4050098 0.039497316 1.146865 0.046685517 2.802863 4.8782034 5.761595 0.98550636 -4.131865 -1.4914695 1.5768385 -6.71476 5.169736 3.9367957 1.3871087 3.7329912 6.432415 -4.8684025 -0.7196847 2.8711653 2.5062063 -1.8708566 2.166114 1.5152586 7.0538616 0.03556032 -3.9730353 -0.2636917 2.3571534 3.963698 6.7272906 -5.221656 -3.0371015 5.84907 -6.2046123 0.07154299 1.3009741 -0.84995097 -3.3814256 0.9062082 -2.8020387 1.1152668 3.040504 5.023931 7.811066 -0.39964554 -4.786335 1.5305303 -2.9326525 -3.7632484 4.8287005 -0.112446204 3.0475078 5.1482205 -1.9670875 2.2828054 0.8741412 4.1232195 0.14262109 0.107549265 0.8845549 -2.0355926 7.5428705 2.6119862 -5.4839516 -7.006718 1.2667192 1.5707147 -1.8217015 -1.4542068 4.871351 2.4232078 -3.3191106 -0.1974836 4.909634 4.618177 5.409341 6.9052925 -0.809225 -1.3366076 -2.8962965 1.3533123 0.005384013 4.3183355 3.6584668 -0.14036173 -5.444161 -1.8074694 2.1257553 2.4822183 -0.6175878 -4.521512 -0.25198582 0.44355923 0.9742603 1.3885531 -2.9285069 1.8134398 2.517877 -3.9114091 1.9565451 0.63636184 -4.010718 -0.09981112 4.134865 -1.8414981 -1.4940728 1.7965732 -3.3675423 2.2504876 -9.792874 0.08037299 -1.8743502 -2.2209854 -4.352943 4.2265205 -1.2703688 2.404841 -4.113269 -3.2576463 1.0467064 2.9349892 6.5359497 -0.8249098 -0.6228125 0.20998302 0.6071206 -0.7270695 1.407225 -1.7363302 -0.51971304 0.3941779 3.321886 -1.4183799 -1.4931531 3.9377098 2.7398303 0.13448448 -1.8264499 3.2136536 0.09021722 1.4627203 4.1355286 -5.7059517 -2.9666653 -3.6324096 1.1929144 -4.089244 -0.6970983 -2.03047 3.413166 -0.04165608 1.8485503 -0.8506349 4.4741864 -1.0519115 -4.0178103 -0.77378905 3.1387954 2.760235 0.1415168 3.8633366 -1.6652124 -0.7741822 3.650619 -3.1806588 -3.6994662 -2.1343832 -2.8299994 -2.4361236 5.4300575 1.0025777 1.3521404 0.17677335 3.3951733 1.0345728 6.3640556 0.12859671 2.0511978 -0.078643255 1.6229101 -3.3481555 3.2397096 1.332626 2.328055 2.8576596	9-(methylsulfinyl)nonamide is a monocarboxylic acid amide that is nonanamide acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a monocarboxylic acid amide and a sulfoxide. It derives from a nonanoic acid.
131801248	-2.4255168 3.5227427 -1.8019357 -3.0461946 0.90204155 -9.754997 -4.568058 2.2905526 -1.2078745 1.5914468 5.2370143 -7.4823465 0.5550279 9.372086 6.66054 -0.49253392 3.329832 0.19900474 -10.961342 3.7517462 -3.0799837 -7.3499446 0.6160097 -5.8346415 1.725647 0.5020759 -1.0693452 6.725077 -1.9425908 -2.7749627 -0.72235006 -2.2194767 4.7414556 3.7664843 0.7898119 3.7571044 -0.31122017 1.9650024 0.06779639 -1.4241064 -3.1057377 0.85529244 1.0140612 -5.8837547 1.8668089 -1.9223808 7.219413 -2.819677 0.4570708 6.7320056 5.7678876 -0.26074317 3.9679644 3.5855536 -0.79679304 2.3373044 -7.702847 -3.48194 -2.5798354 -0.51271397 -2.1170888 -2.9092503 -2.7373083 -0.19540557 0.04941991 -0.6718718 1.9641917 2.5377645 -4.0443926 3.6124206 3.515751 -0.57973075 0.012862492 0.4976655 -2.2004828 -5.2495465 -6.19366 9.4451475 8.004405 5.613268 2.4083114 -4.989992 -0.08127552 -0.9696003 0.69309115 -1.7247992 1.0185609 -2.7572386 9.0513 -3.6310391 -0.67945 -6.4581594 -1.3572248 -1.410743 1.0409374 1.2484565 1.8530837 1.425976 -6.315271 0.22585009 0.8135853 -7.4645886 -8.394557 -2.1641002 6.8598742 1.169938 -0.6669126 -2.3098934 2.6269772 -1.6515349 -4.256754 -1.5563905 -1.0618072 -1.9241434 8.625986 -4.4155617 1.7802279 -2.299284 3.1358476 7.541441 3.6114528 -0.23138419 -5.6479173 -2.4967873 8.138439 -6.8130355 4.0378213 6.421298 -3.769026 1.4564441 2.1449783 1.2457012 -7.694012 -0.804577 10.19999 6.605991 -0.66768074 -4.805845 3.9319022 6.5484524 -2.363959 -0.80341595 -2.075287 3.8732243 10.887844 -6.1907268 -2.258389 1.7033875 -6.759259 0.62115246 9.377289 -3.806652 -14.212015 2.4308283 -3.6262853 1.9178156 6.8936315 0.3119087 -1.1951419 -7.244005 -2.027951 0.29691505 -0.6848655 -2.6412845 7.9783306 -2.5169013 12.123476 3.613727 -2.776423 -5.6705375 -0.55434644 2.6071744 7.3797216 -3.2480645 1.3944927 -2.004881 4.710774 1.2851701 -2.9853647 4.0413394 2.8108022 -1.8484584 -9.981466 -4.3188424 2.3377693 -1.9819126 -5.8903065 2.3512526 -0.20252672 1.6538041 5.0082297 -0.63180274 0.16665281 1.8011632 -7.314574 -1.086856 5.433852 -2.5131028 -1.4134736 -1.178024 1.6431029 -9.99156 2.0944884 3.5970635 0.24572566 -1.1710362 -0.7385726 -2.6700668 5.446301 2.4384778 -0.59271896 6.87806 0.5958194 -1.6493332 3.7176502 1.1721938 -0.86479145 3.628841 -0.27582526 -4.0266876 2.1152215 -8.987906 -5.2732954 -1.1023211 -5.74833 -1.9410778 5.6771927 -4.4801545 1.7403809 -4.4521985 4.2657647 8.040197 4.92924 -1.0499496 -3.7415836 -1.2435963 -2.8721988 1.4561099 0.07725516 -3.8486266 -0.24704704 -6.073481 -5.983001 1.4064739 1.9875331 -2.7190955 3.0509968 -0.4975552 -2.3331747 0.9090779 1.6501133 6.9039087 1.5256608 2.9331136 -2.6291604 -0.19666363 3.446438 -5.025343 -0.46037364 -6.1805606 -0.4485176 -5.375221 -4.6757283 3.3361971 -7.999463 -0.90795976 -0.064481735 1.5553045 0.62668097 4.6591783 3.312799 -2.455414 -0.3391238 10.90769 8.995256 -1.3032838 4.486331 5.676765 1.9745811 -0.27744052 -8.099676 -6.889605 -3.4268608 7.171818 5.95359 -5.8370237 2.0615585 -0.5145996 7.626385 2.740741 0.36076164 0.64003295 7.2606306 -1.9756134 2.8775907 -5.6886616 4.19017 -2.5094304 3.225822 4.258832	(4S)-2,3-dehydroleucopelargonidin(1-) is an organic anion that is the conjugate base of (4S)-2,3-dehydroleucopelargonidin, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (4S)-2,3-dehydroleucopelargonidin.
638144	3.5946102 3.7809944 1.0605645 -3.3189945 -1.5686111 -3.747006 -3.2877626 0.765942 -2.2770803 2.859824 7.129779 -2.9567308 3.6487515 -0.18160978 -0.16198394 -2.2346716 2.2868853 0.23255344 -5.1692705 2.4863071 -0.6160386 -1.574094 0.25707904 -3.617625 -3.4520526 -1.3403304 1.8436277 4.7148304 -2.7325406 -3.676383 -0.30068117 -2.0654476 -2.2880545 2.343971 4.517092 1.3186988 0.7482549 3.1751294 1.8920655 1.979332 -0.41033515 2.2362986 -0.7853564 -3.0003304 -1.3180071 -0.8395287 -0.99092036 0.045504354 -0.8265958 1.8584837 4.294397 0.61401206 -0.935897 2.3272157 1.5680195 -1.2362045 -0.16320348 -0.33430663 -0.57714653 0.074445225 -0.9530089 -1.5644234 -0.30795026 4.6370378 -0.5252464 2.6608455 1.701091 -0.4541603 3.6202931 0.09182732 0.8812903 -0.011740144 -3.8568313 0.96376675 -2.0681324 -0.24495667 -5.0507846 4.003335 1.2063708 3.2249105 -3.0849223 -0.9727854 -0.8983363 3.2114425 1.2721492 -0.86236775 -2.2675424 0.9419222 5.071778 -1.8659096 -0.10429502 1.0531536 0.8310154 2.5820851 0.10364205 -0.32176352 2.6346946 -1.3902957 0.57746786 0.61410505 1.566926 -0.7474006 -1.539952 -0.7589307 -3.0972648 1.3194649 1.0791671 -3.1363356 -0.86917686 2.9828484 -0.3320997 -1.233701 -5.069979 -1.3942215 1.7168163 0.55002284 -1.7635592 3.595448 1.6567079 1.7277141 3.1495185 -1.758506 0.3469593 -2.0696208 1.8098024 -5.0359273 4.069374 3.605047 0.90089875 3.0860877 2.577024 -1.6306686 -4.23559 4.320455 3.2248917 1.6259637 0.86422336 0.97910225 4.877838 2.9166522 0.07407771 0.91347915 -1.964813 0.55830485 4.3501167 -7.4530497 -1.6190189 3.1186416 -0.78521705 1.1424236 -0.7337233 1.0130261 -2.6578414 1.3894808 0.41599768 0.5475162 1.1944218 3.4807358 5.5177197 -2.814554 -5.7117987 1.2810487 -0.6266515 -1.8782645 2.3119354 -1.202314 5.2085123 5.0495567 -4.5705614 0.9307089 1.9699758 5.9379916 0.12990853 3.1012828 -0.94521284 -0.6135069 5.1653776 3.2769809 -2.6248922 -2.4580157 1.6185795 -0.41058075 -4.2735205 0.23615025 1.5546502 0.037702806 -2.7147925 0.986677 -1.1731552 0.7634083 1.3086323 3.8016548 1.7235372 -0.4028422 1.7141109 0.42019096 4.6300216 0.056410532 1.0539794 1.7385013 -2.3784645 -0.44304773 0.3213818 2.9097133 -1.2660214 -1.4828368 1.0924599 -0.16048121 1.4099783 1.2225772 -1.8069046 -0.6072669 2.796744 -2.557696 1.7794824 1.6968088 -1.5605681 -2.7855258 2.8083024 1.4071922 -0.026162643 3.8170075 -4.4206834 2.2838638 -5.1277843 2.7182462 -1.8317838 2.250361 -0.6412653 0.72116256 2.8884273 2.7921424 -0.62362975 -3.364771 -0.46760368 0.84298164 2.9809573 -1.8553531 -2.8690212 -2.0218492 0.22042951 0.82653064 1.5254476 -0.36100155 0.19721192 -0.3445578 0.17396522 -0.07381272 -1.6288475 1.1892018 2.188394 1.4460249 -0.10185992 -1.5104938 -0.14005885 -1.3384281 1.3363355 -1.4102075 0.21674564 -1.8542436 0.69908935 -1.3291327 -3.1183589 -2.9563856 0.55157614 1.2427 1.5437915 0.5242734 1.4582818 -0.9543507 -0.09599442 -2.333301 2.5456557 2.3180294 0.7681952 1.7660613 -0.9574759 -0.0068415515 2.1147783 0.05116424 -3.3449636 1.5425552 -1.8411782 1.9354033 1.3722591 2.2311256 2.8931532 -2.8195314 0.8205987 1.8762085 3.0713265 1.29088 2.1824157 -0.92664105 1.4640737 -3.0454397 -0.06926505 -0.21844134 0.43865624 2.9021788	Diethyl fumarate is a dieter obtained by the formal condensation of fumaric acid with ethanol. It has a role as a metabolite. It derives from a fumaric acid.
6717	-1.0752186 4.052551 -2.683983 -0.26386002 -0.012983516 -7.5544405 -5.840345 1.2056752 -0.3573445 1.343802 0.4986953 -2.871492 0.45229155 6.910569 2.831785 -0.16206045 4.7139897 2.4181333 -5.504189 6.4279065 -4.182329 -1.8923135 -3.011418 -4.6629863 -0.9013686 -0.8814262 -1.0914979 6.4976435 -2.9452965 -2.4290805 -0.7885131 -0.6126022 2.8285103 2.7314136 3.1110656 2.5540419 1.556772 2.1527212 -1.3020701 0.9001653 -0.86312604 2.5185697 3.0487309 -1.7400783 0.2848005 -3.3446949 4.7490892 -2.245269 0.35831293 2.822431 4.2046676 -2.2146091 2.8995795 1.6461128 -1.8420458 -0.69511217 -2.6475036 -2.768372 -4.2647996 -1.1919914 -1.0835625 -0.37393302 -2.0386834 3.0366213 -2.7784007 1.0311401 -2.647477 2.770893 -1.1240383 1.5431272 -0.29614535 4.360269 -1.361172 -2.4104931 -0.09484705 -3.2357397 -5.8315644 5.9755764 5.8589096 8.236318 0.65277827 -1.0388234 0.4775977 4.852001 -0.32538307 -2.4481268 2.8366342 -3.809017 6.5680523 -4.1001396 -0.9282249 -1.8466476 -1.9342377 1.5773852 -1.2297317 2.8031278 -2.9817507 0.5379711 -5.298273 -1.0495721 -1.8236014 -5.463819 -6.1076803 -1.0512409 6.3814163 0.6614924 0.3385655 -5.6872005 -3.0234566 3.1972504 0.0814547 -3.7905679 -1.6460365 -2.0554814 8.547632 -6.494442 3.8607259 3.257738 4.275402 5.5263786 1.7151306 -0.35934174 -3.9277637 0.39899212 7.7922173 -6.385998 7.370631 4.4699984 -1.0708716 3.3763704 5.607932 0.81653136 -8.133962 3.705858 9.557754 3.5061462 0.43294898 -2.6647234 3.395359 8.345126 -3.187349 -0.85245794 0.55917394 3.847015 7.146411 -3.4997623 -2.8846807 2.6727364 -5.1957693 3.5866237 5.082875 -2.175129 -9.622888 0.96638113 -0.23272921 -1.984459 5.45222 0.28268242 2.3764262 -5.954948 -4.3842473 1.4260459 -4.673477 -2.672414 1.0641302 -5.7788415 8.598765 3.348416 -3.3078692 -3.5131047 -2.348327 0.89825577 5.2869225 -0.9822885 1.3242829 -2.5793324 0.92900354 4.1617913 -3.4141643 1.0650675 6.7096705 -0.44200954 -4.803161 -2.1596913 5.032263 -4.1454005 -5.204891 2.808461 -1.6148572 1.669943 7.9549356 -0.87198853 0.3506308 -1.0790933 -4.435998 0.5806084 4.0725265 -1.1751336 -0.22303587 0.7913943 4.2784758 -7.6415076 2.693504 1.3655078 1.1408744 3.5201678 2.6348293 -1.5442997 3.4129026 3.948197 -0.06353822 5.38964 0.8909889 0.44971985 5.1573243 2.9228687 -1.2034497 -0.2616764 -3.2694244 -3.0286386 2.8365998 -6.9907017 -3.1043267 -2.624647 -5.5404983 -2.273453 1.2055554 -2.7487864 1.0942537 -1.8099823 0.8120089 4.2834444 3.1259518 -1.1546004 -0.14659616 0.6075473 -0.34753627 0.936387 -0.71804714 -0.958125 -0.9845985 -6.9942107 -5.31492 0.43140167 -0.8751696 -3.670492 2.4168787 1.8122622 -3.2602615 -0.38230312 3.4523282 5.0254717 1.397359 -0.5444063 -3.049761 0.5014535 4.5718784 -7.1388617 2.1320236 -3.3457887 -2.8766174 -1.7202501 -6.0118685 0.060175084 -8.173213 -1.8317618 0.7622777 0.9043796 2.4476278 2.8659468 1.5298246 -2.0255482 -0.7776203 9.231581 7.8324327 -3.6658866 2.8104053 1.8023667 -2.8208272 -3.5118878 -7.596214 -4.6144776 -4.1571684 4.5000477 1.8368002 -6.743538 -0.00018787384 0.903142 5.6790805 0.07513846 2.2780876 -0.8656447 8.36654 -2.4457471 -0.44012427 -5.3096876 1.6016906 -1.4952286 2.5947835 5.071866	Lysergic acid is an ergoline alkaloid comprising 6-methylergoline having additional unsaturation at the 9,10-position and a carboxy group at the 8-position. It derives from a hydride of a 6-methylergoline.
68135	0.6471274 3.1775105 -1.9508644 -0.83096296 0.21670337 -1.8360302 -1.9326854 1.113399 -3.0320969 1.6719829 2.3043482 -1.6882193 1.5453999 3.191401 1.0566133 -1.1288968 1.3842906 0.9097091 -2.1622314 1.9076763 -1.3778222 -0.9131448 -0.28605834 -1.6854337 -1.470122 -0.07770065 0.14751133 2.501819 -0.8658639 -1.2101208 -0.25524038 0.40423083 0.9782348 1.1612707 1.4833598 2.4179413 1.5730101 -0.04178059 -0.7676774 0.52471316 -0.37307084 -0.044998407 0.8506499 -0.087543555 -0.5575633 0.3860659 3.7141936 -2.6994061 -0.47769165 -1.3253708 1.8504075 0.6246995 1.6622573 0.4784743 -0.88640904 0.28291842 -1.0385242 -1.6200336 -0.8462548 -0.47112215 -0.3482446 -0.38398874 0.6435066 1.6676184 -1.5587826 1.6880364 -0.5216923 0.51344514 -0.071750924 -1.5546267 0.81782365 2.1336336 -1.4990559 -0.7179511 -1.5381011 -0.725436 -3.0618804 1.6482586 2.847562 2.9453702 0.67020637 -1.4195807 0.9337904 0.35936847 -0.6797571 0.1710735 -0.073186874 -0.56623065 2.6974652 -0.8437455 -2.4378662 -1.8943427 -0.1254653 1.1279389 -0.95884633 0.04729792 0.4471966 -0.4790126 -1.7465073 0.0919843 0.47755805 -2.809428 -1.5773523 -1.4586273 0.5432126 -0.043939248 -0.5397687 -1.6170973 1.2093589 0.2216773 -1.4317421 -1.6691359 -2.9519563 -1.2938491 0.31565347 -0.75626945 1.4213324 1.3841801 -0.6285632 2.2819123 1.8951206 -1.7562405 -0.6010057 0.13702855 2.972486 -3.3138378 2.850269 1.0779183 0.042040363 0.45947376 1.6077749 -0.22086748 -2.6544967 0.35588884 1.6319629 -0.15082847 -0.41799647 -2.7916698 -0.059083678 1.6730626 -0.6064582 0.86048687 0.19715841 1.0791827 2.634217 -2.5582404 -0.53407043 1.4670409 -2.8299394 0.14395139 2.8618512 -1.8439196 -2.9408674 0.3972051 -0.17088827 -0.891714 0.39299855 -0.022931874 0.8422705 -3.2394834 -0.21101381 0.7741598 -1.8662114 -0.7492129 1.7528226 -0.44831324 2.2757525 1.5531127 0.5406917 -1.6810342 -0.9154796 0.09951894 2.5888743 -0.06877482 0.68027127 -1.2857127 1.4012446 -0.48295158 -1.3933529 -0.108156756 2.4678347 -0.36281475 -1.466821 -1.9588882 1.3748975 -0.6045941 -2.3262644 0.24453144 -0.8252852 -1.199749 4.2866244 -0.5910164 1.2631116 -0.5721265 -1.0446638 -0.67505795 1.3593168 -0.39836305 -0.3623517 -0.083198085 0.7724434 -3.210621 1.2656181 0.69134617 0.74014896 1.0052652 -0.022623755 -0.62317365 2.8697686 0.58988553 0.57711565 2.4912171 1.9691381 0.42485344 1.39886 0.22529185 0.109615654 0.30025107 -0.60347474 -1.8002917 0.9603526 -1.4780039 -2.3486733 -1.5432181 -1.4959611 0.65160334 1.6164498 -1.0186865 -0.35069817 -1.0929062 0.8015048 2.5750797 1.1896169 -1.0127802 -0.2071906 -0.10176733 -1.9190387 -0.4406909 0.48114467 -0.11373058 0.14533456 -2.3720186 -0.42312735 -0.2992503 0.018802881 0.60473144 0.20907721 0.8882632 -1.3536782 1.7138473 0.66346115 2.321691 1.378047 -0.33610442 -1.3163747 -0.43594295 2.281871 -0.62226933 0.5035713 -2.244561 -0.47496325 -1.647863 -2.352023 0.17178443 -1.9738582 -0.18835732 0.8352807 0.93820286 0.8372916 2.0599256 -0.32913747 -0.038607553 1.1178454 1.7125355 1.7086852 -1.6930356 1.6312295 2.6419916 -0.23146795 0.067419335 -3.0326972 -0.99304914 -1.9629828 2.6083705 0.8816155 -1.0926119 1.8672465 0.03764011 0.3750216 0.05536057 0.31006318 0.17987221 1.2295696 -0.09555191 0.3142667 -1.3747612 -0.40189916 1.4113084 0.41330367 0.17612803	3-formylthiophene is an aldehyde that is thiophene substituted by a formyl group at position 3. It has a role as a metabolite. It is an aldehyde and a member of thiophenes. It derives from a hydride of a thiophene.
14298658	1.3352743 1.7312512 -0.038395643 -5.3714957 0.66572696 -3.0815659 -1.0333685 4.0271616 -4.013014 2.208778 2.4559033 -7.4522114 0.85916305 -1.0277317 -1.5113864 -3.582661 -0.97787654 1.6495088 -5.5696898 0.1558861 -4.427014 -2.9402013 -0.5693569 -8.424025 -1.8268713 4.090094 0.70404285 6.043431 -4.2728744 -4.474552 -0.0108549 -2.9656963 -0.6155875 4.9661236 4.312595 4.3693867 -3.1990128 7.734483 -1.6461383 5.504347 -1.4302962 -4.8166246 -0.269503 -1.9155024 -7.4918876 0.04177334 -1.4129058 2.3707936 0.04744708 4.7828956 3.695521 1.9029423 3.0095184 4.53154 2.605384 -3.8318517 1.694382 -1.255138 0.7688317 -2.2458375 -1.320462 -7.842599 2.3137763 8.865606 2.52229 1.2470062 0.43576244 -0.77278155 2.0749466 -1.0467597 0.17805967 -0.20739038 -4.1198835 2.9608111 -1.6834215 -0.50553375 -1.0619751 4.096503 1.0532445 1.517479 -4.4159017 -0.97697735 0.04331492 4.978125 1.6540627 -1.3711711 2.1289287 1.9812863 8.147374 -3.1507013 0.97915816 4.0902715 2.9624104 -0.4598262 0.70887905 0.7672578 0.21563125 -0.0021415353 2.2994258 4.1802993 2.6123838 2.850343 -3.4643037 -1.1592424 -5.3519607 3.6428747 -0.43171155 1.3325409 1.0368432 6.001152 -3.216527 2.3167539 -5.794946 -1.2116177 -0.15847595 -0.9319913 0.1849826 3.2983227 3.4361327 6.546628 6.526537 2.9370525 -4.3182306 -0.14749533 1.0873286 -7.971711 4.927677 7.0659122 0.00026485976 2.5631769 8.037066 -3.9758031 -3.7944996 2.572077 3.7910442 -1.4415011 1.9269583 2.47091 10.328666 -0.84204143 -4.706739 0.8981461 -0.16443002 3.749268 6.3977327 -10.41402 -3.610485 5.776734 -4.8204155 1.7019299 0.8873605 -1.0153481 -6.03452 3.0663857 -2.0136127 0.87394184 4.297853 6.68309 8.882233 -0.24101347 -6.86433 1.5285692 -3.405237 -5.421328 3.4076009 -0.31739745 4.710345 5.847622 -3.4967608 3.7807803 2.4003472 6.2964406 -1.0456462 1.4598098 -2.149493 -1.4155182 8.952156 4.475385 -8.362073 -9.47593 2.0534873 0.27337325 -3.3230097 1.8181051 5.679918 3.5493684 -2.1255932 1.1283991 3.1728606 6.4429674 2.3635101 8.569265 -2.0855289 -1.5215597 -0.63326216 0.50194144 1.1517749 4.4068108 3.4150805 0.79541665 -4.489438 -0.06931081 2.288917 3.8156261 -0.0769964 -4.7515326 1.2257508 0.16750804 1.1599635 1.2708603 -2.1738462 -0.3865899 2.0901012 -5.7838016 1.0029991 -0.8871355 -4.67516 -1.4522606 5.7421002 -2.0475864 -2.6124175 3.6293383 -4.267974 3.656169 -11.76679 1.4001031 -3.438785 1.6067984 -4.483526 4.644863 0.46300936 0.90397966 -4.028502 -3.596831 1.6909659 0.5471839 7.0165753 0.11334933 -2.5235226 0.2457382 -1.3598992 -0.7582268 2.0153627 -0.9713901 2.2768927 1.0065584 1.3166199 -1.8392286 -3.5369306 3.0080853 4.389458 -0.61450666 -1.0531439 1.8192488 0.391797 -1.9940734 4.342197 -3.6515977 -3.920227 -2.3036973 1.2326264 -3.644077 -1.1839031 -2.048553 3.5802658 1.3746525 1.446452 -4.030667 4.7654743 -2.1894813 -2.9168587 -2.9986243 1.8705356 2.0581722 1.6222215 5.1976104 -2.1373227 -1.3180444 3.30026 -2.9078503 -4.8307033 0.12515417 -0.8669205 -1.0123235 5.5195184 1.7252114 0.10752032 -0.79487926 4.412591 3.0952451 6.474527 1.6754367 4.458836 -1.5896996 0.5507119 -6.7140913 2.9962034 -0.08098834 3.1672404 3.9166045	10-methyltetradecanoic acid is a branched-chain saturated fatty acid that is tetradecanoic acid in which one of the hydrogens at psoition 10 has been replaced by a methyl group. It is one of a number of methyl-branched fatty acids that have been identified as constituents of sheep perinephric fat. It is a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a tetradecanoic acid.
5312117	-2.1742568 1.124712 -1.6136346 -1.2528049 1.5373769 -6.9450545 -2.2049074 1.5017859 -0.8194165 1.2085632 4.4216366 -4.3818674 -0.2920218 4.529084 4.949559 -0.85770917 1.3136749 -0.10102201 -7.038383 2.9033184 -3.8376896 -3.442381 1.3781497 -3.3875952 1.5313903 -1.2584927 -0.24249613 3.248065 -3.3042064 -1.0398538 -1.8566141 -0.45215812 1.231377 3.6684856 -0.5916853 2.993937 -0.22934943 2.186735 -0.050463326 -1.4112895 -1.5464455 0.3647121 1.3221091 -1.3927264 -1.358007 -0.53831923 5.199375 -2.17864 -0.55277735 5.6767097 2.658605 2.0859184 2.664927 2.2227926 -1.7410412 3.1191347 -5.3308825 -0.48590463 -2.1374116 -1.4937605 0.09295061 -0.8193576 -0.1481473 -0.3222066 -2.5282936 -0.33962566 0.7864198 1.0212737 -0.9646881 2.7098475 2.8898191 -0.4564348 0.51057154 0.79700977 -1.7733225 -3.4364147 -4.0799565 5.311825 5.2971835 4.720341 2.4264781 -2.8155391 -0.93308014 0.59557015 -0.14537877 -1.2085485 -1.7113194 -0.18863481 4.8644094 -1.1143537 0.026171707 -3.9768956 -2.0272346 1.0498359 1.0899652 1.1841713 2.9495828 -0.8571911 -3.9682498 1.4529953 -2.143865 -2.2210357 -5.192886 -0.01909779 3.0754504 0.2585244 -2.1637537 -2.2504292 1.70174 -0.60866344 -5.9534354 -1.0789874 0.08676648 -1.7645104 3.4827223 -1.5629939 2.0108306 0.311944 -0.6105531 5.653664 2.4378903 -0.036014754 -4.088528 -3.8132923 4.815973 -2.1404572 3.2601106 1.6413502 -1.2791212 1.6896449 1.5973115 -0.35916772 -2.9837413 0.3171152 3.9588387 2.0935571 0.97191226 -3.4013953 2.1762226 3.0452003 -3.1107295 -1.0407909 -0.3414535 1.1912608 7.152128 -2.4744127 -2.563574 1.4122696 -2.825441 0.20550847 5.8654065 -3.8082514 -4.233882 -0.09939225 -2.0802524 1.7790264 3.3311281 -0.4570828 -0.011747796 -2.7899637 -0.24656679 -0.18119588 -2.4949949 0.3735637 3.4610333 -1.899946 6.1671715 1.2318286 -2.2216415 -3.3064172 1.5179329 1.09754 4.2529974 -0.9509949 0.95574886 0.2498697 3.9541907 1.9416627 -2.649514 1.1123805 2.152952 1.3919938 -4.7044935 -0.8691539 2.3422508 0.4675159 -2.4339762 1.3765401 -0.12932625 1.2057081 4.3631105 1.2883784 1.9764969 1.1860147 -3.5269685 -1.4472053 3.8129046 -0.83210456 -1.553204 -1.8975165 -0.080814034 -7.1215434 3.5810812 2.7247818 0.19649032 0.6806501 -0.653203 -0.17022254 3.5401998 3.4808547 -1.7948614 3.635988 -0.56418115 0.8699032 2.7895806 0.42141575 -0.6375301 0.7168708 -1.5985516 -2.625941 -0.47378057 -3.8827665 -3.7015946 -0.2850438 -2.500234 -2.3762527 2.861614 0.42295903 1.6550161 -1.6755991 1.9052093 6.0922265 0.8073866 -0.06414079 -2.0515952 0.29295424 -0.58661604 0.9571391 -1.2345418 -1.7948998 0.36248526 -2.465985 -1.9318675 0.75343275 -0.4396376 -0.72738713 2.9447236 -1.7335608 -1.5742471 0.9030689 0.20360738 4.4756947 1.4930358 0.7220592 -3.370601 -0.7037608 1.1485807 -2.8882408 0.22859165 -2.3288493 0.4092333 -2.940455 -1.3260255 2.4148312 -3.5022259 -1.9294304 0.038657993 1.7429261 0.2344765 3.3885694 1.7289727 -1.6735468 -0.34499073 6.9109483 5.631802 -1.4734397 1.8272775 1.6202422 2.2958922 -1.4024454 -4.729475 -3.6761954 -2.253505 4.105487 5.443618 -4.205597 3.7636623 -0.6605498 5.078048 0.9605579 2.953151 -1.3772894 4.2828107 -1.2009746 0.01487213 -2.4373038 1.181911 -0.88099813 3.4508553 1.6513054	2,4-dihydroxybenzenesulfonic acid is a dihydroxybenzenesulfonic acid that is resorcinol in which a hydrogen para- to one of the hydroxy groups is replaced by a sulfonic acid group. It has a role as a metabolite. It derives from a resorcinol.
2162	1.2462338 8.902251 -3.8580973 -3.6727953 -0.05155492 -4.464263 -8.64253 1.2201474 -1.1626855 0.45719507 6.0579796 -5.202663 2.1220899 5.559303 -0.46609694 -1.290922 4.185502 1.8778005 -12.085117 5.4083424 -3.0036714 -1.9506233 0.21811405 -7.771525 -3.1682172 -2.3540783 -2.1073303 8.717824 -3.6754663 -6.1616173 -0.6211121 -2.9723349 2.8903863 8.039532 2.5728114 4.6655846 -0.27324003 6.4870176 1.1321299 1.2916892 -2.8178475 2.4302754 0.65388155 -7.634044 -3.6359072 -5.5084314 3.301677 -2.0823753 -0.100630626 4.0871406 7.3656297 -2.1083024 3.7010202 5.032386 1.3957286 -1.4745046 -0.7422836 -6.1456165 -4.887606 -1.7858714 -2.8119266 -0.907938 0.03884358 8.008065 -1.0173185 2.860076 1.4517374 3.4749746 1.9561267 3.5256429 0.07339877 5.8977256 -4.751299 0.16377318 -2.4767735 -2.0146687 -8.042343 9.665938 8.044432 10.811622 -1.2604121 -4.955454 0.03696944 4.038747 -0.40737608 -2.7046947 0.12903804 1.425287 13.185873 -3.0060363 -3.4914372 -0.81518126 0.55395585 4.407218 -1.8649976 2.6115918 2.0315664 -0.2586866 -0.5740931 1.2992857 0.9697263 -4.1906524 -6.1016016 -3.6351924 1.012245 0.55532855 3.7288582 -9.361945 -0.39013663 6.734326 -2.6739576 -4.2640414 -8.113166 -1.4737383 5.616088 -1.9265661 2.212956 1.1865265 0.43637764 4.234659 4.3342667 -2.73745 -8.4024105 -3.1992366 7.0066123 -11.731198 10.770297 3.7878077 4.1557193 5.7111096 8.493395 -4.1298327 -8.980632 9.162164 8.112415 5.12023 -0.86584723 -0.015503418 7.617178 8.312891 -3.2252443 0.1779721 -3.9011793 0.43172422 10.452778 -11.016255 -4.9217105 8.83941 -8.089355 3.4606216 6.4892974 0.53323144 -10.505751 2.1805615 -1.5748594 1.8838243 8.188389 5.3561916 5.1783357 -7.403285 -6.5130396 -0.56174505 -8.431344 -3.1095414 4.0927806 -4.662807 13.938578 7.7375016 -9.033753 0.26704746 2.199587 3.6228757 5.94957 -0.31924397 1.8286923 -5.6218143 8.655663 4.7078648 -5.528987 -2.7061768 4.977987 -0.34659138 -5.780788 -3.4287477 4.912661 -0.8045339 -8.105898 5.5604057 0.10717379 1.9621562 7.917156 4.7575903 0.54598176 -3.4036672 -4.4929576 -2.879301 4.488711 -0.82422954 0.6469418 0.6583001 -3.8461063 -7.503041 2.4087312 6.4889045 0.96058947 1.6253929 0.9330073 0.05393073 4.4298077 5.2872734 -4.085762 4.6807623 3.8713617 -2.3967414 4.308072 2.0900013 -4.8060236 0.4048798 2.552266 1.0919689 4.084489 -6.3167276 -5.9684944 0.9947747 -12.404594 -1.8407874 4.438151 -3.8863044 0.9945114 -3.8508992 5.8683486 10.369724 -0.114982285 -4.680017 -1.1354308 4.081695 4.540772 0.9390961 -1.0286086 1.9730622 1.9225371 -3.070484 -1.2505493 2.5150688 -1.8428272 -5.753104 6.7238364 1.5319321 -3.6987197 1.9362507 3.6227515 3.4694448 2.2368948 -5.2303753 -2.093442 0.34225404 3.218256 -7.3660393 1.6291355 -5.544449 0.9420772 -2.4137118 -5.98216 -0.56821823 -1.8888593 -2.1025803 -2.659249 0.48265344 1.6627495 2.2570877 0.52207416 -2.86569 5.523574 7.347952 8.952549 -3.6745322 1.5772644 0.85398424 -0.10239628 -1.0042261 -9.084343 -8.249435 -6.384113 4.6753106 6.6187887 -1.2318103 5.4900255 -2.7174501 3.3514163 -2.483649 3.1415112 3.5300028 9.074125 -3.852902 6.4788995 -5.4137444 2.7457762 0.9799596 -2.207333 7.4205484	Amlodipine is a fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina. It has a role as an antihypertensive agent, a calcium channel blocker and a vasodilator agent. It is a dihydropyridine, a member of monochlorobenzenes, an ethyl ester, a methyl ester and a primary amino compound.
21669911	-0.6971952 8.014819 -5.9034715 1.5184577 -2.522315 -12.493911 -5.2618175 -0.57324284 4.637678 10.83884 2.9578354 -6.178684 -7.055745 18.850008 7.6798553 -0.8403927 9.83224 -4.8595285 -26.61921 11.111364 -9.100292 -19.816732 -9.973801 -1.3619329 -7.5738263 5.0246983 -2.0509138 12.771956 3.8538406 -12.926543 5.1734924 -4.024277 -2.4118137 11.683802 20.800386 -0.5146228 -5.79529 12.035647 -5.6201015 -3.4963417 -9.163653 6.3193913 5.9228563 -5.899694 -1.3985813 -6.5920544 0.7721815 0.596031 3.4028597 18.415262 10.139899 -8.269356 13.997619 0.5421745 11.258565 2.7705324 -3.8367312 4.191387 -6.199109 0.19927433 3.7770643 -5.1259785 -1.8782657 13.875375 -4.9947414 -2.8573098 4.9427023 8.328428 0.94267726 -9.344597 -3.4358869 2.2839775 -13.258362 1.5987529 4.555256 -8.016942 -12.739643 14.433095 5.12983 7.192569 -8.126577 -2.6028442 1.6494845 7.8602023 5.942445 -5.0207257 9.179605 -5.8303537 12.856295 -9.12302 -0.6551591 3.980582 0.36673743 -0.46956787 -4.5260706 3.063466 1.8974711 5.6261625 4.341363 -7.684178 4.2242084 -10.248532 -11.578436 1.3523474 11.901529 6.7950897 -1.6764159 -7.3306684 -4.0381484 6.1350765 -11.639895 0.90605617 -2.50153 -4.802516 14.354439 -8.114549 1.5065699 6.183863 9.468179 6.9979835 9.861375 3.2447996 -8.677147 -2.5041485 12.028932 -24.61563 20.460714 7.3158455 -10.300529 11.866923 9.145442 3.00452 -17.866796 13.850851 21.70314 6.571353 8.756024 1.3858868 11.282293 16.365883 -6.7150464 -2.1657715 -3.4030714 3.0131338 14.226955 -3.0901573 -5.2479615 12.132232 -14.127092 1.1275573 5.136736 -0.94876665 -18.480831 5.109334 -2.415343 -4.059295 16.715067 5.4113116 14.881701 -10.045015 -16.09023 3.7073426 -11.121883 -1.9105839 4.2397323 -1.8611287 22.174417 12.843165 -14.400533 -0.98779243 8.458806 15.2405405 4.878324 4.4520884 -3.0005121 -4.0310855 7.476955 13.019378 -3.2167375 2.2788427 -5.789568 5.5887046 -11.702351 -1.8770592 3.461452 -9.123987 -5.330717 0.9764229 2.8378074 1.3362198 5.2506623 7.056424 2.161557 4.7541685 4.1007204 1.722425 4.3399 1.1738496 2.1497226 7.547387 4.0902185 -6.080354 4.5632324 12.179613 5.058248 2.9862294 -0.7443811 -2.7978377 -0.8139535 5.514832 3.0594254 0.7303171 0.021128267 -6.9820485 -1.267999 7.7317467 1.2609997 0.29906803 -2.5601156 -8.08615 -1.5733025 -8.020565 -2.2297368 6.431974 -6.684263 -10.798931 -8.54195 -0.016989406 1.8996753 -0.14983445 5.7093563 3.3574147 6.6904483 -2.355856 -1.7723458 2.0215795 8.886034 -2.0997074 -9.642833 -10.465474 -6.731334 -2.8495207 -3.9310577 1.2591064 1.7040261 -0.24860722 3.5390592 -2.1418235 -3.6962228 -9.43785 8.042735 4.272659 -5.9936094 9.630028 7.2607465 5.9652405 6.849498 -11.086588 -5.436759 1.2360402 -7.800652 -0.5734007 -8.015309 -3.0513365 -5.38197 -0.9683039 5.2344837 -2.9412541 9.307517 4.3439384 -0.067110404 -5.6993523 -0.97473323 0.33244047 10.933073 1.6723728 -0.0051758587 -1.6271443 6.391148 -1.3286313 -9.994631 -5.063895 1.7383218 9.912544 7.2873187 -10.044356 -7.054378 -4.2540236 13.678418 6.5130796 -1.9840297 -7.0944734 20.28469 -3.037892 -1.2199659 -17.605066 3.7180686 -5.3741164 1.2216102 8.366279	5-O-beta-D-mycaminosyltylactone is a macrolide antibiotic that is tylactone having a beta-D-mycaminosyl residue attached at position 5. It has a role as a metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a tylactone. It is a conjugate base of a 5-O-beta-D-mycaminosyltylactone(1+).
91855232	-2.3271272 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111874 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.50187683 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.723725 1.2086356 -8.1484165 -18.997438 14.477347 -2.0348854 2.1492689 -8.80338 -8.832501 -6.049773 2.815163 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550178 -0.08778374 -4.3583045 11.021787 -0.6258318 -16.698608 -0.21127227 12.198044 5.784292 0.05041632 3.8765006 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214168 -0.7663039 4.587366 -12.976499 18.285799 26.465326 6.083322 7.5749354 -4.065649 17.140242 16.221905 -10.916314 0.7550254 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.4320884 12.275757 4.8924313 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642931 -0.6868724 7.006269 -2.864933 35.146343 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892765 -3.8947146 -3.8307428 2.0962121 14.1577635 13.696691 -2.9476357 -0.74036986 -13.8894005 2.8463151 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.7425303 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.1850421 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.170643 10.499932 2.9981654 -2.3677127 -10.28207 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391006 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862262 14.385743 -0.6558532 -16.437561 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576841 -2.7598069 -2.56999 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322753 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.26779562 0.45074916 19.15846 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264681 -0.6336344 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galp is a galactotriose consisting of beta-D-galactopyranose, alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-D-Galp-(1->4)-alpha-D-Galp and an alpha-D-galactosyl-(1->3)-D-galactose.
2372	-3.1383605 5.433801 0.13122702 -4.677919 1.9226955 -5.829139 -7.913856 2.2868967 -4.209322 2.4362493 8.472635 -8.530353 1.8717458 9.700737 5.620676 -2.3045342 1.8432273 0.7970946 -12.303105 5.8121624 -4.8226953 -3.1925185 0.46116814 -9.037043 -1.8856047 1.8041759 0.104032665 10.112735 -4.222809 -4.609909 1.7351635 -2.1643267 1.5826168 5.3862457 0.014135309 6.2868958 0.89458793 5.35931 -1.3993338 -0.43737313 -3.318656 2.1523182 -0.28837612 -7.097073 -0.7407396 -5.731817 7.294411 -4.830328 1.1120154 6.604131 7.245743 -0.06436372 3.813392 3.2144885 0.08359856 -0.9759167 -0.85561574 -2.9126406 -4.5210414 -2.5301325 -2.3435173 -2.7271025 -1.2949326 5.214067 1.9884126 -2.6936028 1.0475649 -1.8664045 0.82387096 3.257007 1.8678883 2.0416298 -2.4793444 3.381885 -2.8490903 -0.8196944 -5.924434 8.374986 7.074646 8.760426 -0.6987375 -3.8918128 0.7540264 0.127473 0.5098072 -2.1937928 0.006628096 -2.1058722 12.380864 -3.0835085 -3.4687054 -4.2906675 1.8751124 0.05796334 3.858824 2.6129198 1.6327658 0.11906402 -2.889557 1.7391989 -0.15224077 -4.761912 -6.2912164 -3.492879 1.7955239 2.868003 0.3588268 -7.233375 2.4640858 4.317242 -3.779854 -4.457948 -7.8319 -1.8591427 7.0891137 -2.7746367 2.8512847 1.3396235 -0.32746345 5.061349 4.50407 0.13958736 -4.9899063 -0.8398138 7.702351 -10.662264 6.683957 6.4136324 -2.6718771 3.047806 6.777363 -0.31420767 -7.716303 2.4767308 7.846967 2.7152088 -3.2339897 -1.5427728 5.688773 5.535484 -5.72352 -1.8172346 -2.553314 3.0457969 10.938251 -11.71548 -1.455369 2.6858497 -7.1697855 4.262315 8.544229 -3.2527385 -12.226824 3.4694953 -2.7013733 2.979346 6.1852546 2.7401476 5.152751 -8.023623 -5.681026 -0.8890972 -4.26059 -4.1776295 10.882307 -2.9906375 9.209354 6.3976765 -3.8617344 -1.3601482 1.7007328 1.527935 5.1093154 -2.251042 2.955866 -3.5526123 6.9180865 3.5982854 -8.756688 -4.047098 6.7986507 0.57572544 -6.560831 -1.5794082 5.693316 0.6312219 -5.4113274 3.4841893 0.50439256 3.102454 3.6809888 -0.007062882 -0.5293549 -1.8204132 -3.9507334 -0.8661991 1.1569963 -0.80649745 1.4488055 -1.1705377 0.35062218 -6.3825006 2.5806556 3.4925807 0.089085996 -1.0573102 -2.5716877 -0.93652207 4.5877423 3.7621408 -2.2260265 5.640304 2.038931 -1.398798 3.2264626 1.633027 -3.5320864 4.7706947 2.1679373 -3.2877448 4.4708858 -6.5972996 -7.143464 0.30889946 -10.457395 -0.72848487 6.3342795 -0.5212676 -0.5709111 -2.456241 1.3388379 10.664233 -0.44228262 -6.1231084 -0.3956087 0.53834134 0.6142918 0.82346475 0.18705523 -1.0058575 1.4418192 -2.2305498 -0.22439228 -2.361138 2.5160697 -1.5932134 2.948773 -1.4041846 -3.4129486 4.223999 1.1518366 5.968322 6.4591618 -0.2057957 -5.796643 -2.1111813 3.1316407 -5.769372 -0.16414009 -5.5541177 -0.0035141855 -4.9842405 -4.6888723 2.74243 -4.03344 0.47819722 -1.5299652 0.84706324 1.7419845 2.9145272 1.5204468 -3.2778919 0.47791898 5.4809294 12.038038 -2.7582219 2.5744193 3.3799672 3.9235249 0.009006277 -7.999792 -7.8650737 -7.5481296 6.0899634 9.174674 -2.5006454 5.370262 0.31930137 7.1531124 -1.3681052 2.9841824 1.7074196 9.159263 -4.3843203 2.7072139 -6.132304 -0.36876005 0.24386907 1.8857597 6.9837027	Bevantolol is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by 3-methylphenyl and one of the hydrogens attached to the nitrogen is substituted by 2-(3,4-dimethoxyphenyl)ethyl. A beta1 adrenoceptor antagonist, it has been shown to be as effective as other beta-blockers for the treatment of angina pectoris and hypertension. It has a role as a beta-adrenergic antagonist, a calcium channel blocker, an antihypertensive agent and an anti-arrhythmia drug.
44583956	0.86007637 4.7900896 -0.75141215 -5.1646366 -2.8892074 -7.714668 -3.5265672 2.079329 -0.8901562 1.107844 6.6078424 -7.590593 2.0733128 5.023686 2.3044498 -0.4027881 3.056354 -0.46700683 -11.201502 3.9696288 -3.6631207 -7.15274 -0.273379 -5.743851 -1.5668684 -0.09159909 1.5934843 7.123597 -3.4192712 -4.252006 0.3026107 -2.82603 0.8017268 4.9303546 2.1937127 5.894199 -0.6436461 3.6698744 -1.2170517 3.1069033 -2.792652 1.7421542 -0.5860224 -5.724067 -1.0321532 0.019877184 3.8528497 -0.50443286 -0.05823718 6.568652 6.033666 0.44740096 0.9868271 3.7612405 1.57337 1.196446 -1.7036092 -1.0022317 -1.2482302 -1.1971123 -2.55849 -4.37022 1.0990841 3.5856535 -2.1891992 0.042386033 3.185925 2.6326094 -0.8164859 3.647976 2.9703455 3.5738735 -3.3112915 -0.3366198 -2.7578633 -3.0039356 -7.093269 4.905438 5.42191 7.057907 -1.7504796 -3.6387422 -0.7265245 2.3176475 1.4896643 -3.6835148 0.5163162 1.2060262 9.225568 -2.5766644 -1.8159242 -3.335275 -0.4038151 2.8658273 0.96933115 4.2065063 2.3191495 1.0843103 -4.161157 0.79986346 2.077306 -5.0870013 -5.938207 -3.4266877 1.6142279 -2.1167345 -3.8773391 -2.2330582 0.2904033 0.9952462 -2.3021357 -4.0669026 -3.4939086 0.37124383 4.4819975 -2.1688664 0.5864253 1.8226322 1.0222131 5.0169983 2.4157844 0.47164226 -5.0147033 -2.3595116 3.8329906 -6.358384 6.3864264 6.2544518 -1.6767418 1.9202015 4.6805153 1.2535228 -7.6119967 1.6452503 7.6898108 2.4912267 -1.2150846 0.025605977 8.45418 4.514839 -3.2302434 -1.5543321 -4.3017306 3.2964463 8.148474 -10.426709 -1.9413689 2.1199548 -3.1829536 0.9306891 3.419992 -0.41441083 -10.039309 2.0803688 -0.22821519 1.9587681 6.145371 3.5004804 2.3012764 -5.087874 -4.9827514 0.59103674 -1.9328344 -3.9544246 3.5873892 -2.615992 9.432974 3.8577914 -3.206443 -1.1283655 -0.7014009 4.779258 4.585798 -0.40505576 -1.3688611 -1.1764076 7.101174 6.1868095 -4.103252 -2.5191312 2.7883391 -1.2327809 -7.7136602 -0.00046967645 3.23697 -0.34189573 -3.9759746 2.8265138 0.12111087 3.905053 3.904436 3.7865262 1.5070512 -1.9745597 -2.6106682 -1.1111845 3.8978007 -0.24857356 -1.1790984 -1.6466745 -1.1445956 -2.752533 2.142814 3.0446992 -0.19723865 -0.87028813 0.7126597 0.4781624 4.3461795 3.3206925 1.6473367 1.5626334 0.3240162 0.4098757 1.9938874 1.9475226 -3.1676059 1.8379996 3.1838603 -1.405106 0.27282164 -1.1701227 -4.3186855 1.6511413 -7.6812305 -0.58349085 1.9814937 1.0588838 -2.0434906 -1.0120754 4.453108 7.056047 -1.2815901 -2.5709267 0.1527114 -0.5373428 -0.055497743 -0.024894174 -1.665729 -2.794352 0.094531305 -0.6489568 -1.1352926 0.35167646 2.9003499 -2.317594 -0.19681135 0.28112632 -2.0836053 1.5214273 3.3426504 4.137841 0.32345742 0.9653543 -2.316806 -1.5176245 1.664719 -2.7897701 1.5433724 -1.4522972 1.2830881 -4.7471075 -3.0358503 0.808284 -3.3285713 1.2161344 1.2762927 0.46727687 1.5464424 -1.158208 2.2923155 -1.8813102 -0.5245739 5.318623 7.538111 0.25071257 1.0734776 0.41059154 0.41900802 -0.15609199 -4.807506 -2.2166784 -2.2480483 4.212235 5.636879 -2.7316358 1.0693687 0.8039464 5.0871496 1.0607077 4.027533 0.10839751 6.311238 -4.945608 -0.5844726 -6.7735987 0.22972184 -1.010287 2.8091202 3.3267353	Globosumone C is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (3S,4S)-1,3,4-trihydroxypentan-2-one. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a benzoate ester, a member of resorcinols and a secondary alpha-hydroxy ketone.
10315101	2.803345 3.1206446 0.0924778 -5.626449 -2.6639447 -3.363875 -3.0081453 2.0739055 0.36726826 6.487927 4.7612333 -6.7478848 -2.2799032 6.5883603 2.38623 -1.5700597 7.619142 -1.8615192 -7.5093493 4.8850455 -5.2599745 -9.669566 -6.8469677 -3.496812 -5.1477804 2.2839348 0.52132845 10.548653 -2.5636172 -6.8111777 1.3243102 -0.16277307 -2.166026 5.7442336 9.047901 2.679343 -1.6911728 6.6379027 -3.9514139 1.490103 -4.5960193 0.94056594 8.732237 -3.1221044 -3.8112752 -0.92961 1.2932038 1.1689386 -1.6447183 7.0942607 4.6916513 -3.120386 4.426236 0.5709494 2.6287472 3.7659178 0.36991677 4.572019 -0.74676794 -1.5272567 3.956344 -7.213853 0.8646349 10.171204 -3.157289 -0.21962059 2.2478092 1.2900217 1.6559967 -1.1647872 -3.1032014 1.7480931 -6.109301 -0.15309654 0.69526577 -3.5956323 -0.8099449 8.775343 2.7934954 4.1615305 -4.876491 -1.4320176 0.07232733 5.967833 3.150781 -3.9503767 4.294699 -1.4714786 12.005985 -2.8489006 1.9311019 -0.30548635 -1.5515394 1.4622219 -0.06657198 3.920385 -1.0767618 2.034318 -3.8354287 -0.16096705 1.8529891 -5.1132717 -6.743607 -1.1713592 1.622142 3.584635 -4.8457446 -4.2457967 -2.5616577 7.134139 -6.7783036 2.5589418 -1.0287712 -1.5871236 5.1272182 -4.9278746 -0.15921591 0.6469749 4.166108 8.964582 4.2708464 3.8683727 -4.305165 -0.67478544 5.2245255 -9.286077 8.987863 5.1622524 -3.528253 6.027315 5.090696 0.8702174 -8.57322 3.771664 8.727316 2.8977437 2.0505042 2.7873878 12.862909 5.145151 -6.611961 0.617528 0.5516063 4.438352 4.132809 -9.78575 -5.561593 6.269814 -6.021004 2.191372 -1.4881328 -2.2352915 -7.03753 3.1223762 2.5508568 -0.6402312 6.962721 6.2179704 8.9686 -3.2231338 -6.5937824 0.92309916 -4.90183 -4.6972275 -4.384118 -1.3281476 9.102427 2.4737568 -5.651177 0.035969704 2.7035406 5.849556 0.62753737 0.737479 -3.4551158 -2.8216507 2.8949132 7.649687 -5.049584 -3.3342743 -1.1304209 1.9384123 -6.426778 0.945905 4.9832134 0.67787385 -3.257385 2.7949417 2.0029263 3.341838 7.1215973 6.916028 1.116278 -2.6688273 1.5972462 0.305758 4.896394 0.31305405 1.6317499 1.8677852 0.13971314 -0.71275824 5.1245637 9.139613 1.2993859 1.1735916 3.273617 -0.50625783 2.4852014 5.969497 -0.13389845 0.45109668 -3.0069647 -6.3173146 1.8899249 0.5699172 -2.5573459 -1.627751 3.5035968 -0.7424173 2.5746448 -0.95930225 -4.9343257 2.5802698 -4.451515 -5.0797796 -3.2371883 3.8581517 -0.032768458 4.21654 -0.48344594 0.66336364 1.0168163 -4.9028106 2.136293 1.6596875 5.2574377 0.38540533 -2.7893524 -5.722785 -3.0176005 -0.3953737 -2.8666975 0.22668175 -1.1734726 -1.5056059 -0.34404302 2.6877558 -4.091774 -2.981919 4.0310993 2.0121598 -0.8088843 1.4052128 0.76418984 2.6705272 6.379308 -5.153371 0.545159 -0.73983616 -5.629721 -1.5695083 -4.0583916 -0.5454269 -1.4441367 -2.2066898 3.2386112 -1.4027232 4.8588996 -3.2709095 -0.87153083 -0.75073206 -1.5422633 6.020169 7.634386 0.93516886 -2.3851342 -0.9506105 -1.0842669 -3.9478323 -8.016921 -1.3223555 0.5854166 0.3050748 3.4874678 -5.2273693 -6.6384616 -0.20841175 7.860688 3.5214784 4.736887 -0.9486295 10.608017 0.30524608 -2.8011112 -12.621937 1.8086737 -1.908207 2.8959527 6.604113	Ballodiolic acid is a diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 5-hydroxy-3-(hydroxymethyl)pentyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. It has a role as a metabolite and a lipoxygenase inhibitor. It is a monocarboxylic acid, a diterpenoid, a diol, a carbobicyclic compound and a member of octahydronaphthalenes.
15953752	-5.153332 7.2994084 0.8008241 -3.1188912 0.49733233 -22.726025 -3.1588974 1.5795269 10.626603 2.4243565 6.4951 -12.186461 -9.524399 20.217655 11.987023 0.36642504 11.095633 -7.148556 -31.648733 13.3010845 -9.14321 -18.953915 -7.0238423 -8.662378 -4.9680886 1.479353 -0.85868764 11.725268 -0.5414927 -6.2953277 1.705926 -0.29631305 6.913843 9.621569 15.19974 3.5345309 -3.378632 9.222154 2.5427084 -2.857521 -9.490948 3.8835049 -3.8453662 -7.6972637 2.269554 -2.5546074 7.397489 -0.36114037 3.8111343 23.527569 10.487623 -2.155874 9.51513 2.9050686 10.245164 4.1044497 -10.090121 3.1099513 -5.235986 -1.3086038 -0.71790445 -7.423302 -2.2670424 4.5917997 -5.0376086 -0.95502555 3.6677349 6.2915764 -2.8205447 -1.4401984 4.041026 0.57273495 -9.036542 4.9958963 -2.2863975 -10.304603 -19.394886 20.002594 8.056877 9.980103 -6.5321546 -9.85647 -2.9428928 2.0210178 5.1744585 -2.5835097 4.900542 -2.1008108 14.761398 -8.088264 -3.5237732 -8.250663 -1.4918847 1.150807 1.6230001 -2.1764271 7.657092 3.1513019 -2.9994636 -2.2137651 6.907878 -10.28017 -16.423824 -1.2429551 14.42743 5.8338647 -1.084881 -3.7171562 3.0899425 0.78866726 -10.947761 3.5815887 0.7746745 -1.6435128 18.555964 -12.309081 -1.8734056 1.7026674 11.257865 12.440965 11.731879 3.0225146 -13.221853 -6.2605085 11.772154 -21.275143 17.017155 10.142494 -17.430187 7.2119727 1.2267171 3.9076624 -16.998556 11.195402 27.35753 10.421931 1.7558949 -7.913209 13.597109 18.944136 -9.592401 -2.922243 -0.21215105 7.747683 25.460453 -9.866535 -7.326873 11.0636425 -15.219401 1.439046 15.786704 -0.7980604 -21.392078 5.7523365 -6.2462177 6.8042917 19.237469 6.554552 12.6513605 -13.226802 -14.678516 3.2027833 -6.5575366 -4.266371 14.294124 -4.0393085 31.225159 10.647104 -8.5639515 -4.787432 6.8575115 11.712043 11.135511 -3.8295875 -0.6343221 0.29515177 10.994421 8.178431 -5.8810983 3.667861 -5.222041 -1.4590881 -17.551725 -4.198031 3.6503725 -6.601969 -4.20556 -1.2235276 0.64769685 0.03155133 10.548837 2.8522573 3.2919853 6.152331 -6.0795245 2.930272 4.7070427 -1.4219973 -1.1443158 -1.794669 2.7310991 -9.052449 6.6099696 12.537502 1.5910633 -0.53722745 -5.280919 -1.2551857 4.0255604 6.5470247 -1.3979611 3.9871993 -6.177595 -2.636948 0.2707313 7.219712 -1.2358837 6.0526876 0.48031867 -9.105628 0.2742278 -10.4272785 -5.1241903 3.5821376 -8.1270895 -9.610722 1.8747233 -1.7264802 7.318419 -4.1885405 4.609606 10.722566 5.615458 -1.0626112 -8.265283 -1.4855303 5.7455482 0.5947806 -10.263611 -7.365746 -2.4735732 -8.81227 -7.637774 -0.6774472 9.324974 0.53148335 5.5873194 -5.695094 -3.9124646 -1.7312852 3.592571 8.866614 -1.1700525 6.3056993 1.2246007 6.5469346 3.340924 -17.151066 -1.9001013 -2.568595 -7.4976225 -7.6246595 -4.189734 4.958103 -7.4632792 -1.5742582 4.4640923 2.5766046 7.405586 5.2317805 5.8838215 -4.419138 -0.5843492 12.480719 20.1496 8.513975 3.8978555 0.44116738 7.1639457 2.5697727 -9.570336 -10.635543 -3.6988344 7.23834 11.715229 -11.534994 -1.8106164 -4.372651 17.33482 5.7615623 1.4202592 -3.6478777 20.202496 -3.8226058 4.5696836 -14.496497 1.397575 -6.0290017 7.0475464 6.0965257	Quercetin 3,7-di-O-alpha-L-rhamnoside is a quercetin O-glycoside that is quercetin carrying two alpha-L-rhamnosyl residues at positions O-3 and O-7. It is an alpha-L-rhamnoside, a monosaccharide derivative, a polyphenol, a trihydroxyflavone and a quercetin O-glycoside. It is a conjugate acid of a quercetin 3,7-bis-O-alpha-L-rhamnoside(1-).
441244	-2.4816923 4.63576 -3.362879 -1.4100796 2.1486933 -6.304225 -6.608449 3.5457315 -2.3686855 3.970834 5.3156323 -6.0352907 0.79742414 4.4651785 4.589119 -2.888911 -0.7760826 -0.08191927 -9.440247 3.9657006 -6.277501 -0.8151596 -1.4563034 -3.4275968 -1.0391659 -1.2372556 -2.7078805 4.3242064 -3.0287304 -4.8143787 -1.3072028 0.018459946 2.3556519 4.61701 0.597792 3.4180634 1.9711757 2.5663812 2.178199 -1.84394 -1.8332973 2.0852776 2.4632459 -0.40864575 -4.780514 -2.483547 7.6169953 -4.49869 -2.552146 2.5519042 5.080294 0.7087985 4.201717 2.7149503 -2.0418067 0.77492344 -3.5502949 -3.7253652 -4.764122 -2.2482464 0.8848818 -0.20478052 0.5844428 0.36661223 -4.4975867 1.8350859 -0.513386 1.0071948 -1.2234013 3.5030289 0.3798497 1.0950603 -2.2915502 -0.47710288 -2.6304376 -0.114504665 -4.8799925 5.7261815 5.545383 7.5172114 2.7773874 -2.568813 2.2558973 1.705183 -3.0036 -0.5089502 -0.07456824 -1.0213485 5.501898 -1.9071021 -2.497264 -6.7564287 -1.3173664 0.84362525 -0.10484573 1.0234839 2.375094 -2.2574081 -5.2254763 0.08072302 -4.5344625 -1.347161 -4.2212543 -0.33737147 3.600217 0.024551407 0.8782297 -3.7735684 1.1451243 2.287476 -5.713741 -2.17694 -2.3678627 -3.8810384 5.0557623 -0.5840502 4.4542217 2.0896006 0.835698 5.829621 2.0004199 -2.6653333 -6.545781 -2.8575287 6.367035 -2.8790874 7.1506743 2.3638692 1.205798 1.9466815 4.7470527 -0.085642114 -4.414932 2.5831184 4.871526 1.2120392 0.21669888 -5.2907968 1.5455272 4.2642016 -0.6225107 0.6863222 0.74787426 2.5064993 8.568745 -3.838817 -3.3589373 3.83878 -5.6605883 0.4324721 9.271242 -5.0921926 -6.1711473 -0.38800585 -1.9484078 -0.3432443 2.7689466 -0.3443333 0.98173285 -5.3478155 1.6245661 -1.6713325 -5.7710147 1.0017024 3.7400768 -4.8199058 9.262321 2.7018025 -2.23509 -2.601946 0.882972 -3.8971808 6.4767165 -1.0033569 3.738923 -2.2250435 3.0234995 -1.4336035 -1.8794023 -0.04827255 4.3706927 1.3445163 -2.049086 -2.6866448 4.3771524 2.4358652 -4.819954 2.6078355 -1.0190648 -0.987469 9.536582 -0.32242462 0.009493399 -0.96903706 -3.3067083 -2.917423 1.9128548 -1.2385969 -0.16249716 -2.4707963 1.0122901 -9.6681 3.355606 4.4396276 1.1655986 3.9405694 0.60570633 -2.3821218 7.2270265 4.8984632 -2.3009582 7.435669 2.8603795 5.413633 4.3665524 3.4534914 -1.1784431 3.6884341 -2.730019 -1.7712972 1.5306718 -12.162302 -6.3101435 -1.7471644 -5.1011076 -0.8438489 5.336587 -3.1239963 3.615542 -2.5646234 0.16459821 10.396802 1.9392184 -1.2149248 -1.2365849 2.3205457 -0.82846105 0.9244528 1.3765067 -0.5363771 0.644938 -5.896144 -3.87462 1.3077028 -2.1895254 -2.0288925 6.025122 -1.5027673 -4.2520065 -0.29486012 1.3734031 4.1876965 5.913032 -0.6993736 -4.040805 1.5206289 1.8060389 -4.449656 -0.48398265 -4.985328 -0.73627764 -1.3447144 -3.5121727 5.2361565 -3.621355 -2.940731 -2.5179832 2.1081152 0.23850675 5.5299187 0.8247005 -0.08570305 2.0003664 6.3998756 10.26334 -5.5989056 4.24722 2.8618603 0.9731594 -1.1342659 -3.8662717 -6.454777 -2.1977623 6.511876 4.848492 -4.793937 4.228864 -0.8808629 2.4430265 -1.894782 4.7090287 -0.3100551 4.0041413 -3.1402776 1.6003857 -2.606494 0.60523874 2.1938412 0.7723421 1.2943532	Silver(1+) sulfadiazinate is a silver salt, a sulfonamidate and a member of pyrimidines. It has a role as an antimicrobial agent and an antibacterial drug. It contains a sulfadiazinate.
14987	-1.0904013 4.173823 -1.3687471 -0.29122856 0.7818447 -7.256012 -6.507181 1.2341785 -0.06912625 2.1301243 0.9725442 -3.6761703 -0.03657198 8.289011 3.4720578 -0.15271762 4.9239855 1.8604766 -6.2606053 6.3484697 -4.14806 -1.9077916 -3.710134 -4.530851 -1.3354537 -0.59870446 -1.1041121 6.837711 -2.2496982 -2.6169424 -0.28906968 -1.1102238 2.3940148 2.112016 3.9984624 1.7209089 1.3153554 2.5339155 -1.7521358 -0.34380275 -0.7241555 1.4353523 2.9086785 -1.461968 0.5649129 -3.0846446 4.6917667 -1.5389082 1.1292458 3.7205062 3.8973944 -2.6360424 3.56504 0.5797569 -1.9214483 -1.6376685 -2.4321887 -2.7250044 -4.4267488 -1.3566284 -1.348719 -0.6653031 -2.0614882 2.7884142 -1.6358978 0.09872307 -3.2145042 2.6297255 -1.8108447 0.45463222 -0.8753456 4.005641 -0.818409 -1.7240982 0.21241727 -2.5221674 -5.1987157 6.5228486 5.0016413 6.9723496 1.0933832 -0.42103404 0.54689956 4.2748017 -0.76129544 -1.7180336 4.650954 -3.9895177 7.176755 -4.6390543 -0.53833956 -1.6537141 -0.9260424 0.2096308 -0.72158927 2.421136 -2.8828313 1.0727942 -5.0700865 -0.7048537 -1.7289797 -4.461614 -6.3649397 -0.74394995 6.4162016 1.0978068 1.6977658 -4.536943 -2.3659801 3.2259026 -0.265267 -3.1905642 -0.96780837 -2.4360948 9.389581 -6.616997 3.129939 2.4796999 4.5950165 5.695925 2.4650538 0.063805565 -4.6401443 1.0985074 7.463443 -6.896321 6.831845 4.163789 -1.0637648 3.9973786 5.41594 0.94470763 -7.6162176 3.8728104 9.192606 3.6153889 0.89822304 -2.6989307 2.9216416 8.620347 -3.7750669 -0.21748473 1.0811127 3.7263434 7.489687 -2.867649 -2.7681046 3.1978245 -6.0505667 3.8077352 5.3816485 -1.7693858 -10.290876 0.93378 -0.7877159 -1.639118 5.2347937 1.1043406 3.1936977 -5.7939477 -3.929269 1.308403 -5.0209904 -3.0636287 1.5947707 -4.9290195 8.197238 2.8012273 -2.8459818 -2.6259866 -2.2860942 1.0438328 5.225188 -1.5873646 1.3121078 -2.3995697 0.287342 3.7298384 -2.8278313 1.0929054 5.845207 0.10715972 -3.6043234 -2.2573524 5.1371803 -4.683502 -3.991776 2.2265556 -1.5549741 1.7614443 7.274834 -0.7161068 -0.6512356 -0.5133251 -4.1851025 1.2730466 2.97158 -1.4590172 -0.17898859 1.3772336 5.463015 -7.60753 3.077415 1.1646785 2.086541 3.1998267 1.5830567 -2.1236506 3.013446 3.830302 -0.24299312 5.3244724 0.47630468 0.107359245 3.499038 2.7851105 -0.6680818 0.73058486 -3.4495654 -3.8749678 2.6971133 -7.1510534 -2.4058847 -2.5246305 -5.1680045 -2.3258338 0.81717473 -3.4486678 1.5740032 -1.9172484 0.5527647 3.7383614 3.5574214 -1.0633771 -0.5772681 -0.031466484 0.47437656 0.95735514 -0.95367634 -1.0362021 -1.170438 -6.9069467 -4.5068426 -0.0540248 -0.09164594 -2.4007423 1.8510894 1.3735272 -2.7778835 0.2766575 2.8956168 5.03057 1.6715498 -0.5573344 -2.2126977 0.37903723 4.0034113 -7.6689954 0.8617444 -3.214926 -3.18152 -1.9173522 -5.614872 -0.076684706 -7.4303775 -1.993077 0.77714187 0.9772991 2.4062498 2.8973198 1.5949694 -1.9374312 -1.6702653 8.050559 8.476846 -2.6614954 3.175637 1.3575658 -1.8495815 -3.3567078 -6.712623 -4.607074 -5.0532165 4.1768737 2.4922082 -6.6215734 -0.37289312 0.48825383 5.916874 0.5174941 0.9320078 0.25844225 8.571708 -2.1274714 0.5242262 -5.2942176 1.6007105 -0.7967948 2.2053833 4.9200087	Lysergol is an alkaloid of the ergoline family that occurs as a minor constituent in some species of fungi and in the morning glory family of plants. Its structure is that of ergoline with a methyl group at N-6 and a beta-hydroxymethyl substituent at C-8.
5281855	-2.5142608 1.6717156 -3.4289498 -1.5025232 -0.9491833 -6.0760345 -4.151978 4.1423306 2.6662338 0.6911486 7.6694746 -8.339667 -0.89663696 13.411563 7.473239 -1.2255237 9.437153 0.025626443 -14.914373 3.456204 -4.186601 -8.058412 0.8533836 -3.3128471 2.9278023 -1.144974 -0.09893412 9.518791 -3.350183 -2.3832452 -1.9613372 -2.2851794 5.830456 4.3253374 2.3909264 3.9969141 0.065845124 1.9991488 2.123269 -2.0400493 0.24909464 -0.23826084 -2.5331593 -8.586368 3.3336074 -0.2609054 8.493644 -3.928474 3.744567 7.6662006 4.888099 0.19953385 3.6413 6.349443 -2.3130863 3.1609497 -8.589271 -5.109974 -3.2308052 -3.0539448 -2.3707535 -2.7172976 -1.6593213 0.70549375 -1.51462 -0.91392875 2.8999562 5.2787805 -0.14005405 4.949365 3.9111662 -4.9346123 -0.3283006 0.13274723 -3.4709618 -5.828973 -5.9506087 12.19841 9.339177 8.643265 -0.51711977 -6.080546 0.015014857 0.24736384 0.36495203 -0.036449432 -1.7698166 -2.1004248 9.586789 -3.943332 -1.2211095 -5.9818125 -1.041967 -0.7632489 1.531424 1.9951155 1.9436734 1.2215962 -4.4245367 0.13702953 -0.3899379 -8.1546 -8.97525 -1.6761361 6.032368 1.3250573 0.8732792 -2.7616112 3.4644108 -4.918805 -6.5357594 0.20676951 -1.7228712 1.0807363 8.474003 -4.541135 -1.2083719 -4.1007547 4.889937 9.4933405 5.540171 0.6874646 -7.390925 -4.024347 7.5842924 -6.1014185 5.252603 5.027507 -6.509412 3.462883 2.2947676 2.1467109 -7.984341 1.446045 12.799833 5.600687 -2.2671304 -5.0158186 3.6626263 10.84066 -3.1934555 -4.574214 -2.4396224 8.121257 9.74326 -4.138053 -0.94457996 1.2243452 -7.314964 -3.0427966 7.8273087 -1.3220072 -15.946347 2.885701 -4.247064 2.8360085 7.15485 2.2092893 -1.8152199 -7.636346 -2.9922423 2.7234447 -0.85102975 -5.629684 9.782882 -4.744143 11.532581 4.7659025 -3.0052936 -6.154055 -1.2559055 4.447591 6.754742 -3.254035 0.013810214 0.4039813 3.692043 -0.02424678 -2.4504123 4.3365073 3.7947872 -3.833063 -9.279399 -3.4229734 2.6604028 -3.0786204 -5.193756 4.674697 1.3712845 1.9634036 5.4581475 -0.11868137 0.5441346 1.6859133 -7.0046434 -0.19278698 3.7852035 -3.1590366 -3.504548 -3.0498412 1.1684068 -8.075402 2.073254 3.9904752 -2.525574 -0.49061275 -0.21188995 -2.6769357 5.4883566 0.9286971 -3.1340616 6.2279334 -0.65395343 -0.5730259 2.8589797 0.5018384 -0.85172033 5.6532493 -3.2377603 -3.2693493 0.44014436 -8.12317 -3.7632966 -2.1800854 -4.6809006 -2.9627914 8.250894 -3.7199469 2.7684639 -6.9334626 6.19608 7.6269207 3.5084708 0.6031612 -5.3320293 -1.023973 -1.3044224 0.9473219 -0.058808766 -4.3468304 1.7794166 -8.253328 -7.190446 -0.14027202 4.3375015 -0.27004105 4.0572777 0.5174505 -2.0648174 1.4898986 3.0699847 4.805981 4.1250606 0.963778 -4.439436 -1.7985053 3.3967118 -7.38139 2.6418307 -7.013052 1.9017878 -6.136226 -4.826164 6.4373455 -7.383525 1.3936546 -0.84332335 0.8199027 2.1436942 5.748484 6.890555 -4.2120123 -0.89952624 12.138033 9.67596 -0.48319098 5.958586 5.541561 2.5986552 -2.3672774 -10.824626 -6.331966 -5.9460897 6.187549 6.7538285 -7.039263 1.7466084 0.31122965 8.404192 3.0738618 0.87395823 0.3501273 8.061276 -2.063446 1.956496 -4.0667152 2.8146129 -2.5988286 3.129557 1.9658935	Ellagic acid is an organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates. It has a role as an antioxidant, a food additive, a plant metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor, an EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor, an EC 2.4.1.1 (glycogen phosphorylase) inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, an EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor, an EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor, an EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor, a skin lightening agent, a fungal metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is an organic heterotetracyclic compound, a cyclic ketone, a lactone, a member of catechols and a polyphenol. It derives from a gallic acid.
6947	0.31198046 4.3729796 -0.09881201 -1.9799225 0.98439425 -5.1296864 -3.6290557 2.1430457 -1.4066824 1.7105644 4.704135 -2.868384 0.80373526 2.447359 2.2298975 -0.6689284 -0.24505353 0.37932527 -4.1519656 2.4308019 -3.2064655 -2.6826358 0.03461148 -2.915268 -0.98723614 -0.8376646 -0.56901884 2.6732357 -0.9240892 -1.9250326 -2.053027 -1.5510339 1.3331041 0.9065391 -0.15154931 2.9790628 0.82880485 2.244339 0.24714835 0.95683134 -2.1709 -0.65672505 0.856974 -1.0234873 -0.72618777 0.35321498 4.4754367 -2.016309 -1.6676619 0.9998832 4.4499946 -0.17796536 1.4344485 2.1133018 -0.7856332 -0.7983991 -0.9605582 -1.790229 -3.5481486 0.48540676 0.6470622 0.03779164 0.094070256 -0.43144456 0.44267672 1.5576928 0.8078543 1.2272859 -0.95129794 1.3404404 0.65132415 -0.97883844 0.3585335 1.350503 -1.134188 -2.8321903 -1.076673 2.7485743 4.537604 1.2099406 0.7152431 -3.533843 -0.718529 -0.47797635 -0.0419752 -2.4194841 0.10514429 -0.6431997 2.8060677 0.9262815 -0.127339 -2.4402 -0.20000714 0.98332065 -0.42163247 1.3276907 1.2410917 -1.3575325 -3.1712956 0.03782843 -1.103455 -0.5309036 -2.218381 -1.2648581 -0.2587856 0.08520131 0.08307944 -2.9824255 2.7986465 -1.0923238 -3.5230916 -1.8418245 -1.1138934 -0.14321746 2.3677158 -1.9851851 -1.0721827 -0.6140447 0.37165678 2.741151 1.933327 -0.11425039 -3.4851086 -3.5531108 4.5311933 -2.3210783 1.7266253 2.826581 -0.71027255 0.31521514 -0.11865504 -1.950716 -3.582197 0.70081455 1.5136762 2.7991815 -0.18208799 -5.0002317 1.8634839 1.5700314 0.8470434 -0.30170453 -0.6103339 2.7255063 5.8099623 -2.1178646 -0.016653031 3.0324068 -1.8335719 0.35059044 4.2523303 -2.7523348 -5.028835 -0.51013935 -0.19938867 1.0486703 2.1935763 -0.079576194 -0.8375535 -1.7516003 -1.469265 0.10462777 -2.4510922 -0.44075447 2.2158856 -1.3646193 5.3613095 2.5770187 -3.117973 -3.730542 1.130028 0.59334564 3.4291768 -2.216819 3.2317524 -1.4509028 4.6965613 1.0198216 -3.3308218 1.074796 2.8800664 -0.4632336 -4.0983543 -1.1907573 0.7195965 0.9204014 -3.9447536 2.0394502 -0.7496487 0.08008532 3.3357928 0.99198884 -0.77154535 -1.7724346 -5.7973957 -0.5951646 2.2807312 -0.85330355 -1.2510058 -0.749372 -1.5243498 -5.0187755 2.3448853 2.095045 0.12813817 -0.7965611 1.0769765 -1.2136157 3.1721592 2.8444152 -1.5651679 3.7556896 -0.43777567 1.7047309 1.7209493 -1.3348413 -1.2647704 0.685526 -0.72676224 -1.7435894 1.3459868 -3.2351046 -2.4777703 -1.8874768 -2.34447 -1.0928795 6.1242237 -2.609167 1.2162622 -3.2147822 1.1388404 4.9720316 1.5961319 0.30246645 -0.40895432 0.13955812 -3.1159823 1.044251 1.2930287 -0.31329942 1.0500157 -3.0325606 -2.4810848 0.605462 0.9106094 -1.1831812 2.7673466 -0.01979096 -2.7087274 2.4997334 -0.056094393 4.6285853 3.1913428 -1.5252076 -3.5620434 -1.6713929 2.3445919 -3.6813447 0.5774809 -3.9109063 0.6372397 -1.7778344 -1.4046351 1.7241561 -3.0210645 -1.2526679 -0.7386031 1.6027145 1.6258236 2.9607987 1.9825852 0.09543881 2.5282714 5.4056654 5.6521945 -2.205591 3.7674878 1.6447996 1.391051 -0.6811296 -4.3185263 -3.4421754 -3.0766785 2.4692526 2.7614467 -1.7553599 2.1671548 -0.5793943 1.7633662 -0.09081943 3.1672177 1.7430055 2.2603736 -1.9816304 3.0171404 -0.7879525 0.5930844 -0.8100528 1.7498344 1.4217384	2-nitrophenol is a member of the class of 2-nitrophenols that is phenol in which one of the hydrogens that is ortho to the hydroxy group has been replaced by a nitro group. It is a conjugate acid of a 2-nitrophenolate.
5282750	2.553809 2.7835891 1.1723468 -5.805211 1.0060099 -4.1315165 -2.747861 4.4010715 -5.4361057 3.4360578 5.9459944 -7.0511856 2.367185 -2.4783359 -0.866555 -3.1627781 -0.17597654 4.6546288 -7.830174 -0.15515591 -3.601477 -3.043748 0.94608605 -11.769627 -2.44704 6.1695046 1.0913873 8.42872 -5.154634 -4.718578 0.44273844 -3.70418 -0.53221786 5.1585526 6.6003942 5.5873337 -3.4909482 11.104265 -1.311358 6.216707 -1.4334259 -7.1123796 -0.6185634 -1.7128155 -7.6397576 0.6271913 -2.1780727 1.9182816 -0.7243261 4.5798006 5.6997695 3.4272783 4.104916 4.807488 2.995449 -5.818732 0.4474592 -0.24264815 1.2723466 -2.9075847 -1.1359806 -8.29904 0.40601197 10.568147 4.5406933 0.7543318 -0.68760395 -0.5263946 3.3330169 -3.1723602 0.9820998 -1.9252391 -4.1953206 4.1616793 -1.8100034 0.2360121 -1.7096124 5.4471393 2.1106443 1.629569 -5.6324472 -1.4962204 0.5365115 6.881415 1.6154032 -0.861045 0.26129478 1.469314 9.360717 -5.032185 2.2918823 5.123681 5.493377 -0.7238857 0.29389817 -1.3713931 0.647972 -0.93331814 3.457661 6.109861 4.417593 3.1471694 -4.36652 -0.5127401 -6.8146176 5.1758237 1.1806401 1.3157448 3.350255 7.0231614 -3.3478782 4.714572 -7.505795 -2.8826513 1.2474177 -1.1476961 -2.0117755 4.897779 5.307035 8.58026 9.870202 2.6179314 -3.4501598 -0.9409219 3.6347892 -12.167477 5.802535 8.930919 -0.29505485 5.133482 8.561999 -6.616958 -4.20906 3.4058783 5.6402535 -2.1435313 4.1650724 1.7599955 11.244588 0.4783682 -4.8578115 1.4807327 0.38730073 3.7532754 8.591175 -13.323223 -5.321761 8.891865 -6.2702427 0.7215303 1.3513429 -0.7661409 -5.4448485 2.6785061 -3.4924548 2.802033 3.8965511 8.005991 12.04839 -1.0792226 -8.3686285 2.522637 -3.5755377 -5.8172817 6.4116726 1.0385169 4.6040573 8.982695 -3.7539637 5.3563557 2.9623475 7.871209 -1.1711531 1.6000853 -2.273533 -0.00937099 11.019739 3.6858213 -9.842778 -9.700503 1.3777592 0.32077384 -4.69576 0.76477647 6.204668 3.8009098 -2.8694756 -0.044083178 3.7530499 6.9240074 2.2645621 10.132041 -1.7047081 -0.5258693 0.18565485 2.3738866 2.5008693 4.730501 5.0368276 1.659143 -5.172068 -0.12195036 2.572753 2.619038 0.73931444 -6.7848096 1.469887 -0.99850273 0.7472468 -0.444372 -3.9806318 0.21886444 5.37979 -8.090204 2.0165362 -1.915001 -5.2229714 -2.827841 6.749729 -3.2759583 -2.890746 6.0981846 -5.4507713 4.2393084 -14.335672 3.02477 -4.8738317 0.42489755 -4.7881 6.337772 0.3272847 2.0379283 -4.23838 -3.4004884 -0.031589925 -0.26848468 8.445091 -0.5175682 -4.7103033 0.051719368 -1.793396 -2.7611647 2.3569844 -1.5188823 1.9577657 3.250765 1.7655988 -1.8718677 -3.9851725 6.4960704 5.3610153 -0.7758136 -1.5235106 2.13854 1.1455339 -3.09656 5.833756 -5.924114 -5.7219515 -4.360125 1.1773909 -4.7900867 -1.6393077 -3.934467 3.3685102 0.57443106 2.5680213 -5.754848 6.0429945 -2.6049707 -4.4910603 -3.7006168 1.2685521 2.85965 -1.1174389 9.165333 -3.607113 -2.5810568 5.6190934 -3.9546745 -5.70839 0.69914275 -2.2155628 -1.9135871 5.7661004 3.9680433 1.7255703 -1.0751158 4.932969 5.63885 6.4084454 1.4495324 3.8395782 -0.1959402 2.478341 -5.2119684 4.6919103 -0.33948293 3.6832547 4.5294456	Octadec-2-enoic acid is an octadecenoic acid with the double bond at position 2. It is an octadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of an octadec-2-ene.
70678599	4.369282 25.556267 8.310103 -14.060021 6.518425 -41.15758 -0.091001615 12.971172 6.9558687 10.659623 10.461549 -25.969713 -12.2122 7.7325387 2.5234034 -8.174088 4.132954 0.2778726 -53.195328 16.560213 -23.397558 -30.018621 -14.365693 -31.940071 -20.995508 21.985657 5.0279803 23.408827 -8.720148 -19.03667 4.0789037 -9.5644 3.0189688 25.392977 39.15438 11.083235 -13.810732 40.24064 -3.9817615 13.815591 -23.115328 -13.751697 -7.536511 -6.330243 -27.752457 1.5828468 -5.089684 15.03447 -3.7905972 39.25355 27.354809 4.318064 24.409199 11.966664 33.837162 -14.531916 -0.9292723 10.500954 -7.223472 -10.862118 4.300049 -33.595024 9.279859 35.481873 2.7635489 1.2329395 3.362842 3.33747 3.4546332 -13.43851 0.47693306 4.0859103 -24.69651 19.957502 -2.5670218 -4.507472 -24.976803 26.652573 1.5272104 6.7836294 -24.271202 -16.912865 -5.0036664 16.88077 7.8972893 -4.142356 24.026031 10.565417 34.591503 -15.86527 3.3032541 7.7720833 11.013602 0.61408055 0.20870629 -4.5490513 18.918669 2.509976 13.056811 10.911417 25.556793 12.751011 -29.533049 -3.5488 -2.8926172 11.06327 3.2955747 9.027076 10.773413 24.082232 -22.151066 16.32735 -10.252198 -4.2996707 23.832752 -15.169774 -8.999459 13.929088 27.519197 28.211435 35.78118 11.74506 -37.57513 -4.979831 13.836862 -51.33296 36.004265 34.353497 -15.391621 25.162933 23.120981 -5.0733566 -23.535286 27.87255 46.045773 -1.6289674 19.441166 -0.8494035 46.5645 15.694493 -21.382053 2.343246 6.018767 14.444247 52.51394 -37.318104 -19.69991 43.373005 -33.70391 6.9345436 23.88277 5.341375 -30.010178 10.25299 -11.719246 16.881859 39.59915 34.87786 53.509407 -9.604898 -41.149025 7.0665073 -26.969925 -14.017749 21.88485 -2.0535595 52.505272 24.843899 -23.443462 12.14382 20.662926 35.511787 8.981362 -2.859695 -8.406566 0.18873148 44.146652 25.968159 -26.387852 -25.814379 -13.030081 4.469798 -22.890722 3.4510436 17.978277 3.3156364 5.9153037 -11.527872 14.290301 14.767818 14.548783 34.0964 -0.92809355 3.52033 -0.29459843 14.562964 3.7720213 15.107527 7.517434 2.9095423 -13.53084 -4.2989073 17.02647 23.402082 13.586895 -12.781457 -2.398007 2.8771892 4.130198 15.619939 -1.0150416 -4.172721 -1.195963 -17.627228 -8.064082 10.273159 -18.983181 1.6483407 27.409002 -16.730848 -12.044137 3.6259294 -8.876977 21.202518 -38.538517 -13.003355 -23.19762 3.1960742 -5.9856358 18.61091 1.6614571 8.570902 -10.111398 -3.2814896 -2.6812367 -0.09731083 38.607433 -0.055465568 -23.315954 -4.4673276 -7.063541 -9.242153 4.8006196 -7.18866 23.407982 9.200089 3.0736904 -16.552422 -8.65663 10.231123 15.988104 1.9258229 -9.139572 15.142837 12.31361 8.491517 8.630683 -36.335617 -22.06709 0.5224536 -6.572588 -16.82419 1.9239988 -8.863558 16.696669 -4.8017845 12.307805 -8.574125 26.451288 -9.713923 -8.809733 -4.239676 3.1043131 -1.0554411 24.75626 42.482754 -12.245737 -23.64226 23.065655 0.28340048 -2.6979086 -10.923966 -6.7320404 -5.5553036 31.425266 -5.816778 -3.6007464 -9.294903 25.560465 13.469617 19.555475 -6.357461 35.520462 -5.0124063 10.235327 -33.49247 4.5983124 -4.5958815 21.422674 15.647658	Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0) is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(2-).
65807	0.5562758 5.3543644 -1.3099729 0.67121375 -7.439035 -0.7389877 -1.163542 0.6733344 1.0704813 4.788383 3.3314753 -2.2126582 1.4564896 6.9208593 -0.00772126 -1.313972 8.340022 0.34088248 -9.445145 3.1191735 -4.176909 -6.2779922 -4.2019186 -2.3468926 -6.4693623 -0.70847607 -0.79153574 6.5879297 -0.8872627 -4.2184424 -0.22000894 -2.786594 2.8170967 7.6063433 6.247577 1.5141699 0.9796386 2.9934413 -2.104277 0.07849378 -1.7719539 -0.32154626 4.374699 -4.53034 -3.0813687 -1.808332 2.8605452 0.7006506 -3.2360432 1.1330047 5.2850776 -1.89695 3.495567 2.2951713 -0.0024455907 6.665477 -0.5349537 1.5248036 -0.60854304 -1.3886318 3.5162544 -3.1280892 -0.02158007 8.546827 -1.6138989 -0.79735607 4.218072 3.9724855 0.75668466 -0.9951788 -2.1799858 3.7852094 -3.0514944 -1.152612 2.3348927 -0.12576695 -0.6229488 6.355236 3.7801368 4.96669 -1.4142305 -2.0968366 2.6097682 6.4580207 1.1167822 -4.0629153 3.7788036 -0.36907426 8.222625 -2.7423358 -0.48775926 -1.5784572 -1.4532825 0.58049923 -2.693975 4.9795103 1.5116168 1.3104252 -3.2847724 1.262452 1.6769835 -2.7918758 -4.1636267 -1.2304666 5.217547 0.38061887 0.18748778 1.2300241 -1.0298178 6.5056195 -3.067068 -1.8964443 -1.3297361 -3.061665 4.402628 -0.4410561 -1.9460907 -2.988343 3.5304825 4.7559233 -1.2859808 0.81905705 -7.5486083 -2.0420575 2.8158228 -5.698379 5.3174953 3.2805676 0.40500218 7.2461324 1.8371161 -2.4875045 -7.9052033 1.473301 9.291485 0.840931 3.043246 2.0281765 7.2486377 4.2434397 -2.849376 -0.45903975 1.7467436 5.3456326 4.970082 -4.1792364 -6.1493263 5.793214 -4.109515 -0.34206778 -0.8334961 -1.0448875 -9.950291 3.8641968 -0.07521433 0.02309765 5.1480107 3.829385 2.856787 -4.297875 0.3875835 1.573399 -6.2793655 -1.9218779 -2.342998 -2.3086133 10.199914 3.9327455 -4.0646515 -2.0101445 -1.4655983 3.4822426 2.392535 -3.5588365 -0.11607094 -3.437446 4.30902 4.4908037 -1.2592907 2.9251997 -0.28671318 -1.8492861 -4.310017 0.76950854 3.9780838 -1.6277819 -4.218474 4.536595 2.6537971 -0.45137298 6.9599876 4.6464024 1.2812371 -2.9344933 2.1786985 3.9141953 6.7866964 -2.0799804 1.3492081 1.4403248 0.46603698 -2.0288675 4.6011853 5.5749373 0.5892215 0.7021706 2.1270115 -4.221101 2.5102355 2.7212856 4.946152 3.4533315 0.7622987 -2.2883506 5.750983 1.153158 -1.7532427 1.6115522 1.6322256 3.790219 4.648891 -6.40592 -1.0480559 -0.1279667 -7.8529453 -4.714991 -1.2329948 -0.76673895 1.0404897 -0.072843015 0.8398038 2.950924 3.067053 0.4072668 0.7140196 -0.45394382 1.8275098 2.1094906 -1.1516596 -5.125738 1.1883295 -4.202152 -4.4111686 0.43753532 -0.69478583 -2.68222 1.1094968 -0.018689267 -4.299036 -1.331229 6.1314735 3.9567592 1.9908383 4.613037 -1.2960243 2.3012934 2.9538417 -4.360265 -0.21697876 -0.5058135 -4.1071243 -0.27793628 -5.2600465 0.6151334 -3.9469905 -3.8494577 2.9019558 -1.7639128 4.9006643 -1.004101 0.6092049 -0.22672498 -3.1670814 4.942779 6.3284163 -1.7729388 0.30141735 4.3484335 -2.513507 -4.3794804 -8.019525 -3.7730484 -5.9674025 3.132903 5.14972 -5.4673 -7.8816404 0.7958396 6.3051257 3.5081959 3.137054 -2.3731565 11.281448 -1.8973815 -0.41615623 -7.1523438 2.216306 0.2705155 2.8432944 3.6955187	Bicozamycin is a commercially important azabicyclic antibiotic obtained from Streptomyces sapporonensis. It inhibits the Rho protein of E. coli. It has a role as an antibacterial agent, an antiinfective agent and an antidiarrhoeal drug. It is an azabicycloalkane and a bridged compound.
91850134	-4.082285 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.0062501 -1.3591614 14.638874 5.3996806 -0.9231515 -6.0234466 -12.200285 8.756712 6.323224 -2.509599 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304018 -5.5901084 -10.70518 2.9260435 2.7623277 7.39139 2.3439796 -7.5101843 3.197703 -2.203375 3.496923 10.744496 20.903563 0.062006652 -6.4652815 12.074795 2.6240878 0.2391944 -13.397595 4.8662877 -2.452986 1.0451944 -3.608853 -0.33702412 -1.2307552 8.393178 -0.94498104 25.743155 8.52845 -3.805977 12.496152 1.0733016 18.880363 0.6982917 -5.14397 12.360324 -4.457781 -2.2638142 5.492502 -8.748819 1.5324728 6.642248 -7.719478 0.08006227 5.5310373 5.665428 -1.273744 -9.572796 0.93728596 5.458817 -13.257964 5.2411046 0.16478509 -8.437256 -20.86592 13.3814335 -0.55451584 3.0898488 -12.092164 -8.626249 -6.656741 3.859969 6.7285895 -3.0060117 10.878834 2.4383726 9.429406 -4.029634 -1.9613473 -0.32490462 -0.6925771 4.315266 -2.3842947 -5.3922057 10.256591 3.9656644 0.7298683 -4.8609824 11.875864 -1.7351129 -16.514782 -0.48805988 12.003119 5.12654 -1.9021237 1.8946207 1.7145023 5.847205 -9.546376 7.6069293 4.8524895 -2.5394595 17.531158 -12.105053 -4.5686545 6.762232 12.364366 9.582102 10.984678 4.100371 -13.258137 -4.7156386 7.859737 -23.40762 19.976976 9.593918 -15.741707 9.862035 -0.27860355 5.4093857 -15.581991 20.227379 25.693579 5.2896395 6.0373797 -4.4490833 19.030933 16.914507 -9.890274 -0.34179822 4.3482666 5.021044 25.962128 -8.456984 -9.700876 19.354746 -15.776575 2.3042502 10.404735 4.997123 -11.871935 5.2699647 0.002207175 6.0942802 22.427917 11.383111 23.645145 -6.0285125 -22.11238 1.8272749 -10.332723 -0.6601865 6.812884 -3.0108464 33.591618 9.679065 -13.5739975 -0.47701585 10.014899 14.312222 9.46001 -1.9652605 -4.0343785 0.68779165 15.077981 15.443543 -3.7902572 -2.223236 -13.323674 2.4513216 -12.180429 0.18988456 0.81340647 -5.0661674 3.2420392 -9.473843 4.2081285 -1.1483356 8.138585 6.5573087 3.3301 8.088462 1.5212328 8.410178 2.3038883 1.3093188 2.7759278 2.7063072 1.3729846 -1.6827161 6.6733646 16.413021 6.094939 -0.8205463 -2.7360284 1.0356522 -0.16352394 9.397952 2.6766684 -3.0443761 -9.132294 -4.61398 -6.4605145 10.181456 -2.1823428 0.6434514 5.343805 -7.3780084 -2.6423872 -1.3240211 -0.7370986 11.628704 -4.955344 -11.809411 -11.588409 3.698904 5.563537 5.5592947 0.24041934 3.0155654 3.2119539 2.2214334 -3.4039211 1.4280181 12.574446 -1.1062231 -16.72876 -7.683119 -4.422964 -1.538351 -1.486274 -2.676345 10.286441 3.2179074 2.3554404 -8.365421 -3.1901045 -3.4748106 4.5452437 4.1329746 -8.202234 7.8581076 8.024249 10.222732 0.37195706 -17.40517 -7.574954 5.34372 -9.22129 -7.0832663 2.5432773 -1.3672327 2.1023624 -4.2602034 8.572321 6.547569 12.396719 -2.1797633 1.3537793 -0.11900812 1.3913434 1.248552 18.026775 16.547596 -2.1063726 -7.9272633 8.640377 8.073144 -0.20254546 -3.4939194 3.2087128 0.8800113 11.631991 -10.799934 -7.4119143 -5.171429 14.965667 4.538405 5.641974 -7.677575 21.028732 -2.4258215 4.469299 -18.41702 -2.8933997 -4.8004227 9.729096 4.5285645	Alpha-L-Fucp-(1->3)-beta-D-GlcpNAc-(1->2)-D-Manp is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-beta-D-glucosyl and D-mannopyranosyl residues linked in sequence by (1->3) and (1->2) glycosidic linkeages. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.
119454	0.8528483 7.9194436 -0.8260116 -4.0921 -7.2228546 -8.393187 -7.415852 -1.4023165 3.7314024 9.207313 5.6703687 -1.1918616 -2.767877 10.221423 4.7509 -3.3294322 12.7944565 -2.976572 -17.592545 5.3474226 -2.2147212 -15.411188 -10.899596 1.3468611 -7.3486147 -0.3018424 -0.7651088 11.57193 0.7780695 -9.829825 0.6545298 -4.631201 -0.40047368 6.0743756 11.642916 0.28294134 -0.14851992 9.130107 -3.7857144 -2.106574 -5.594996 5.7782 11.790034 -7.186429 -1.5892066 -6.564074 0.58202636 -0.72821397 -3.6662915 6.542735 10.115488 -6.7485743 7.7616973 0.67529446 3.2325594 8.607873 -8.618638 4.99945 -4.41677 -0.31993034 8.820891 -4.9392776 -2.8194685 15.657242 -4.258974 0.13806902 3.3680882 4.5428185 1.4280896 -2.3634844 -5.3725457 3.9813788 -8.770077 1.0568955 4.448872 -1.7103112 -5.1313057 12.9334135 4.6451936 10.025544 -2.5832696 -0.55348617 3.0054815 7.701417 -1.2573102 -5.8516316 7.631473 -5.6947336 12.95798 -3.1172373 2.3272352 -1.1696829 -2.9009378 0.99119765 -4.2660155 4.798132 1.9382294 4.653782 -6.505863 -2.772156 3.4001231 -8.876998 -10.502736 -0.4823543 10.799835 5.2231135 0.93844175 -8.109683 -2.0584178 5.1357565 -3.7878969 2.4787734 0.8104341 -4.766732 14.398592 -6.5372066 0.0018664896 -0.8875496 5.063574 9.872028 0.49739832 2.005875 -7.5737324 -0.3303831 10.448882 -16.774801 9.5565195 5.683148 -2.9418693 8.190457 2.7853706 3.295124 -14.782357 9.110521 18.65354 3.9234698 2.4903467 -2.2139466 11.284555 11.091903 -4.1985993 -1.6887834 -0.96016634 3.4691627 9.832998 -10.319971 -8.160685 6.822296 -10.736933 -2.0772276 2.5229073 -1.8154049 -14.747863 6.793743 3.2037845 -0.87094915 8.050243 6.214481 6.5044312 -8.646749 -5.130851 0.5401137 -5.8974586 -4.9325385 -1.8576269 0.23455003 20.04944 5.9324703 -13.172167 -3.8950682 2.580889 5.625707 4.96169 -1.671204 -3.3475466 -5.034938 7.127602 7.0331993 -3.9402516 1.0901769 -3.1356137 1.7867321 -12.110266 -0.6459045 3.6092443 0.252473 -12.08736 6.015851 1.5118062 -0.55915964 9.777822 2.4436612 -1.1581221 -1.0669771 3.912854 -1.2004526 12.590037 -0.9025388 3.3167393 4.2736926 1.6765401 -4.8782377 2.3840237 12.611441 3.6199346 0.08646801 7.0052443 -4.1511164 7.0360503 7.455856 1.4726846 3.1503532 -3.7793982 -9.748275 3.4936857 1.57496 -1.7525868 3.2530408 2.9376929 0.50774443 2.7955947 -9.465822 -2.9342785 3.0750825 -8.569822 -5.873178 -0.48868275 1.3516957 4.169644 3.5235472 3.2349882 4.9978476 7.0153093 -0.8561941 -1.2226552 -1.2974625 -0.4097782 1.9349188 -7.7686334 -9.750939 -1.406182 -2.1992037 -9.717874 1.8047717 -1.9765595 -5.820993 -0.24584946 -0.088910736 -7.993622 -5.652861 3.7096114 4.3595953 -2.0638208 3.2966213 2.4264522 5.015461 2.335484 -3.9298267 0.5352586 -0.23967797 -9.360554 -1.0794436 -4.009788 0.9164009 -4.783788 -5.7546525 0.34556216 -0.31573007 2.793371 -0.8652881 1.1680675 -4.0536184 -3.7644439 9.153793 11.557258 -0.203942 1.2276444 9.303649 -2.1991866 -0.5277734 -12.766864 -5.901733 -4.388847 9.021854 3.5678077 -8.824642 -10.568087 0.35143518 11.164294 5.9739714 4.199457 -3.6917014 19.891447 1.3983086 -2.998359 -15.0318985 5.652486 -2.0999749 3.987667 9.28423	Daphnetoxin is a daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae. It is a diterpene alkaloid, an ortho ester, an epoxide and a tertiary alpha-hydroxy ketone. It derives from a daphnane.
70678711	-3.0037265 5.6471972 2.328229 -0.8903277 -0.5644223 -18.241533 2.5014153 -0.4352104 10.0482855 3.8366535 -0.9742949 -4.352793 -7.813946 3.5541437 3.4596188 -1.8958489 4.379872 -7.5291443 -18.806805 9.428182 -5.167654 -13.252347 -9.138755 -5.1219554 -6.445404 2.0115564 2.8053968 4.8380456 0.8935084 -4.8960457 1.4868027 -1.1829579 3.4587665 8.456076 13.464604 1.6280048 -4.241947 8.053664 3.176644 1.6103758 -9.292558 4.433318 -1.3808181 0.7447995 -3.0975819 0.15087672 -0.7316665 5.7229934 -2.1177237 17.465084 6.261847 -2.1848376 8.266131 2.1805303 13.121237 0.85860604 -3.508389 8.561113 -2.6841426 -2.0510058 4.646754 -6.231709 1.6662022 4.569212 -6.9573464 1.1942936 4.6102233 4.1608553 -0.6653459 -5.6876836 1.7066952 4.434908 -9.908991 2.4707491 -0.5924767 -6.8033013 -15.084223 8.782477 0.33771592 2.8534575 -8.520239 -7.652335 -5.0655365 3.5010498 5.34285 -3.0975153 6.344776 2.7860367 6.351758 -2.1268914 -1.3350081 -0.43421286 -1.1086571 4.998855 -1.9984987 -3.641398 7.4915395 2.1815362 -0.5297275 -3.8123696 8.010076 -1.5692023 -11.985432 -0.7293775 7.8611436 2.909795 -2.805123 0.8513883 0.9591425 4.1610603 -6.7278986 4.5220003 2.6768644 -1.6275755 11.446989 -8.850584 -2.6485255 6.043185 8.585501 7.4425244 7.2067585 2.4021676 -8.885301 -4.3831205 5.9925084 -15.19275 14.46384 7.6419845 -11.18984 7.0158987 0.20686212 4.6509476 -11.219602 14.096171 18.401104 3.4010015 3.9212341 -2.6230428 15.40826 11.457055 -6.1379023 -0.8526873 3.240668 4.3452225 18.636568 -7.9892726 -6.900371 13.355936 -10.260622 1.633523 7.0132003 2.6952937 -7.975773 3.2683387 1.0833117 4.259138 16.347227 7.3806252 16.514557 -4.3693547 -16.82013 0.88111365 -7.3862977 -0.77290475 4.3485904 -3.2489324 24.349743 7.2684565 -10.472454 -0.74739695 6.728251 9.4886675 7.603012 -0.85440826 -2.6334107 0.38745564 12.255944 11.885387 -3.5618203 -1.460721 -8.056816 1.1656297 -9.949238 0.36389184 1.1210595 -2.671968 1.590878 -6.785843 2.9491525 -0.64341533 7.296295 4.4136558 3.3606584 5.326835 0.2755532 5.8820014 3.1244242 1.6284733 1.8487918 1.1978714 -0.5021056 -1.3139764 4.516464 11.869365 3.312554 -0.39699548 -0.07296479 1.146807 0.63648224 6.769599 1.866563 -1.5637687 -5.785139 -2.5601406 -2.4604092 7.1803994 -2.9509504 -0.8018525 4.5151386 -4.527306 -1.8699604 -0.462656 -2.4650707 8.507461 -3.8276036 -8.052263 -7.645915 3.6369302 2.7949877 4.161124 0.15076326 2.8870068 1.0577316 1.4831495 -1.8822273 1.8352288 8.107555 -0.807204 -11.337707 -5.1547756 -3.0156097 -0.9636185 -1.7765255 -1.3071415 6.1701336 0.86707497 1.9927616 -5.2671885 -3.155494 -2.4639456 4.1674004 2.9297216 -6.072019 5.4701023 5.1018667 7.247185 1.2200464 -12.189225 -4.4111648 3.3953264 -5.7049737 -5.533948 1.735381 -0.42442867 0.62069374 -2.8694675 6.360116 4.707202 8.967527 -1.9324416 0.5547519 0.76107574 2.0846272 2.2360094 12.312492 11.44955 -1.9998884 -5.4952817 5.3208694 5.694161 -0.871007 -1.7739615 3.4358108 -0.011101723 8.013853 -7.870234 -4.666727 -2.7815936 10.219426 3.1328642 6.0660195 -6.799311 14.612332 -2.031585 2.2520735 -13.932096 -1.9226553 -3.9512923 8.044449 3.4331753	Alpha-D-GlcNAc-(1->4)-D-GlcA is a carbohydrate acid derivative that consists of D-glucuronic acid having an N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It is a carbohydrate acid derivative, an amino disaccharide and a glucosamine oligosaccharide.
15982923	-2.1999328 5.5992184 -0.41469264 -8.439612 -3.0407884 -9.80072 -5.2621083 -0.6324424 -5.104543 -0.81950456 7.6129947 -8.151853 1.7789605 2.0401216 -0.3529967 -2.0299351 -0.14697807 -0.79485035 -10.422747 6.1567917 -8.316465 -3.169532 1.4741682 -7.261802 -4.272333 -2.4340973 1.4700025 8.798294 -2.6547732 -6.2524815 1.4744015 -4.9768376 -0.82778996 7.731537 4.444209 7.0117617 -0.13219082 3.21533 0.0672913 5.4147415 -2.294508 1.2954171 -1.8719852 -5.013774 -6.804098 -5.076606 5.25846 -1.7170975 -0.84616375 7.0096865 8.972728 3.0125008 2.1148813 3.3299203 3.3135393 -0.01796329 3.3479617 -1.394237 -3.7256165 -2.201854 -2.3293054 -3.9484258 4.0251746 6.938936 -4.509057 4.0548973 4.9974804 3.9649053 0.87064797 1.325837 -1.4700354 8.933572 -7.261601 0.135997 -4.492205 -0.6627675 -7.419991 4.383372 4.359595 11.006713 -4.4391117 -3.2537658 -3.097299 4.7098393 3.4984155 -4.901505 0.019640893 2.5942302 11.028167 -1.2079387 -3.0236697 -4.2704206 -0.6844184 6.2482934 -0.37272346 4.953138 0.8855143 1.8727123 -5.5771413 0.83160555 1.998523 -2.283539 -4.743617 -4.599554 0.15663105 -2.3977745 -4.1038036 -4.311712 -2.1170478 7.0870957 -5.2732663 -9.015525 -8.647039 0.48075193 2.846426 -1.3848017 3.2297935 5.9421372 0.26684457 3.92357 2.85867 -2.7114115 -3.7302456 -1.3564957 6.395119 -9.244888 11.22301 9.670588 0.47350392 2.4342432 10.062115 -0.7437 -10.19083 7.5823784 5.15471 0.03383474 -4.1574397 -0.37682188 9.037669 1.4891776 -3.7662125 -3.2225945 -2.3129528 2.1097713 9.60156 -12.596408 -1.883788 4.0328255 -6.0694137 -0.59649897 3.1221292 -3.2782283 -9.072847 4.4170556 0.7587867 -1.3882073 3.7941792 2.2274618 4.956961 -6.8976684 -6.01067 -1.196135 -3.896567 -6.670861 1.5848365 -5.2036324 13.609762 6.4192014 -5.8909802 -0.096378416 -1.6124457 5.25818 3.4647036 2.8153582 0.52856785 -5.7139764 8.865868 6.03439 -10.221579 -9.612072 7.407104 0.0044607595 -3.4128625 3.2628567 5.2117887 2.0850594 -7.6508 5.4400296 1.7102485 5.3132625 8.346111 4.8130097 2.2355318 -6.471379 -1.3301337 -3.8021045 6.2852206 1.5989343 1.236583 -0.7644329 -1.8830277 -4.0770493 3.4621923 5.8523607 0.27102536 0.18348578 4.2612886 2.4779701 6.044676 4.014865 -0.28469816 0.29372373 0.538616 0.90710664 1.9380816 5.118685 -6.088623 2.3432982 2.4477887 1.045288 2.221521 -3.1320958 -6.142976 -0.055027455 -9.9831295 2.3135176 2.1430013 0.81805915 -4.689061 2.7651744 5.2907186 8.723409 -4.961993 -5.17458 3.9137979 2.9288366 2.95973 0.40416357 -2.2635534 1.3493491 1.4518317 1.3774505 1.3735536 -0.780306 -0.24826287 -2.7358944 0.6044965 -0.21663323 -6.585261 1.243728 4.877062 3.7873347 1.9370744 -0.9091015 -3.9434078 0.0033581406 5.0575013 -0.55495024 2.6410472 -0.6726284 0.1403927 -2.7890375 -3.2732892 3.2461874 -0.73251903 1.28729 -1.0299859 3.3877032 4.0901794 -1.0034257 0.49622667 -4.3417816 1.2877357 5.9014406 10.639808 -4.642239 1.8497795 2.9694495 -1.3094811 -1.3942883 -9.316725 -1.6148201 -4.3660917 7.970403 5.678922 2.3025765 2.8946261 -1.3494334 3.285598 -3.7390418 8.249831 1.8011779 7.2628818 -8.892651 -0.74639 -8.435146 -1.8091042 1.3061079 1.3273137 3.8987114	Methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate is a carboxamide resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)valine with the amino group of methyl 3-amino-3-(4-chlorophenyl)propanoate. It is a carbamate ester, a valine derivative, a carboxamide, a member of monochlorobenzenes and a methyl ester.
41097882	4.158875 6.0606613 -0.7879292 -0.2889402 -0.5945273 -3.1652553 -7.247884 -1.0469947 -2.6665926 2.2056017 5.9961624 -4.579707 1.3922491 12.305528 3.051334 1.3895137 6.751365 1.3557699 -6.614597 7.509157 -4.4691525 -1.754418 -4.506966 -5.4011793 -3.7096298 0.42933756 -1.1400287 9.722609 -1.0441049 -1.8491848 0.8621191 -1.2799878 2.058569 5.446166 6.07567 -0.9841374 0.2739646 4.798783 -1.3392998 -3.944792 -2.9233205 1.1347891 3.618938 -3.060016 2.3463604 -4.6322284 4.828093 -3.3533099 1.5529332 3.9068935 5.1973934 -5.404124 3.7715406 1.9367979 0.5396285 0.113867775 -3.64972 -1.3087268 -5.2346253 0.7244549 -1.3789057 -0.49003938 -4.702598 8.934738 0.5119549 -1.8180729 -1.9867809 0.5774177 1.2797368 -1.4233809 -2.0012872 2.0488358 -1.4089586 -1.639668 2.2548592 -2.9351752 -5.9497924 10.286998 6.3492165 6.015605 -0.26194477 -2.582457 0.7011262 4.829682 -1.1950791 -4.795269 1.6813214 -5.3533487 11.113864 -4.794316 1.6910542 -1.4015257 -0.74433476 0.049143434 -1.6175061 4.5617466 -2.157518 -0.34440732 -2.3479695 -2.1509328 0.28557 -6.9587226 -8.106816 -1.8421121 6.3526726 4.1127353 -0.4392137 -7.1584864 -2.8312733 6.150466 -2.9228919 -3.1799812 -0.40650022 -0.17835118 9.625692 -5.8048334 1.5847453 0.9688828 5.712451 5.079133 3.1125076 1.0951684 -6.5829716 -0.7427675 10.014385 -11.1027565 9.258893 3.4579303 -0.79304516 5.3656526 4.85831 -0.10475857 -10.793405 3.8583083 9.454247 4.066639 3.4553905 -0.5701664 2.719288 7.4046445 -3.8827615 -0.08575413 0.7918073 3.3953147 5.1202354 -1.025139 -2.3211133 4.065516 -4.6155906 4.019261 1.7236958 0.93593657 -12.138201 -0.5968782 -0.40836406 -1.6388592 6.268533 1.3091516 3.656621 -5.929449 -5.9870367 0.8595189 -5.9142017 -3.4964898 0.57280743 -4.3738656 7.8987813 5.752827 -4.402457 -1.231849 -2.1514697 1.5174081 3.0472016 -0.9656056 0.5480334 -1.3460456 0.81164825 4.5055246 -1.9207034 3.0969634 2.4645278 2.6463056 -4.351961 -1.6685401 5.671919 -5.1670437 -4.388338 0.8700869 0.394348 1.9047639 6.117606 1.9421396 0.40054554 -2.0472207 -3.1769094 1.3548787 4.101478 -2.3637104 0.64263 2.0883765 6.166532 -4.211841 4.204528 2.4827802 3.8850715 3.1249514 -0.33256415 -0.7280554 1.2754059 4.95249 -1.2301093 3.2571003 0.79939663 -2.070592 5.7689133 2.2743895 0.78449184 -1.074698 -2.898221 -1.487794 5.0232825 -9.279685 -3.3558745 -2.3164651 -6.0291657 -4.215539 1.0085237 -4.8730564 2.138587 -1.5678118 2.894605 1.9456155 4.9240327 -0.44850808 0.15435258 1.9643422 1.0215951 2.4004943 -0.6855759 -1.2215415 0.60613644 -7.12428 -3.0959153 0.58295655 -3.7286267 -3.074119 3.324895 2.1007562 -2.6012852 -0.73021555 2.6447258 3.7467597 4.295707 0.7325029 -0.49110928 1.7679722 3.1271539 -7.699897 -0.11754452 -3.6922224 -3.25708 0.01983647 -7.539165 0.09185134 -9.504963 -1.7281197 -2.3559167 -2.5401335 4.8151135 3.8324938 0.7935063 -4.0271864 -0.85713714 6.566991 9.405576 -4.961385 2.7506907 1.3782625 -1.348521 -5.142227 -8.529238 -7.6902604 -6.2973924 5.327174 3.1588733 -6.969027 -1.14884 -1.8685372 6.220862 0.35321915 -0.5271409 -0.21554115 11.479338 -2.8085454 1.9085754 -5.0697927 1.1137891 -3.5777392 0.42457724 4.6395855	Ibogaine(1+) is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogaine. It derives from a noribogaine(1+). It is a conjugate acid of an ibogaine.
86290072	9.818748 19.035833 7.5322695 -12.632659 4.1891794 -23.753397 -3.3498516 15.256888 -0.39606026 9.078748 15.317187 -16.300018 -3.921724 -0.29877618 -1.857779 -10.3815565 0.0077313334 7.4347687 -28.855368 6.4997597 -18.946974 -15.687972 -7.700282 -23.196875 -14.018521 13.903257 0.9550701 18.093142 -11.874286 -13.015521 -0.10141308 -9.624873 -1.8378649 14.608133 23.363012 9.802169 -7.3930507 30.145552 -4.1561613 11.889627 -14.941185 -12.099155 -4.8881793 -10.013837 -21.810066 2.140087 -1.1602944 6.6945214 -4.9314847 15.495848 24.998158 3.1218805 17.547655 10.8879795 20.99119 -14.462712 1.3657935 -1.4839438 -9.049704 -8.201619 2.3849552 -23.499662 3.534214 26.147648 9.01238 3.5910857 2.9831047 -1.0461711 10.176017 -7.0433064 -0.4792025 1.7901542 -17.95294 13.38829 -4.1031613 -0.6801453 -16.038027 15.053948 3.351736 5.0473905 -14.749173 -11.437831 -3.2607276 8.803991 3.6717582 -0.6358924 16.589153 11.906838 26.422678 -11.267491 3.3227892 9.982124 9.761297 -2.393169 -4.8092184 -1.3428935 17.033789 -2.4375722 14.585736 10.649123 18.104942 11.063434 -16.348505 -3.2899947 -16.05189 5.564074 4.0975976 -1.4964746 10.14139 21.231432 -16.02365 8.276213 -12.642184 -0.5646788 13.783417 -0.29242027 -5.230403 3.7258792 18.62417 16.865702 29.19505 5.1600227 -27.262503 -2.3794053 10.5840225 -36.33485 24.110367 26.271738 0.071394324 18.934269 21.254902 -8.494027 -14.6921215 16.916641 25.799217 -0.1302403 17.363472 2.6586118 31.817322 7.656108 -12.129947 0.92506814 -1.3339056 10.947505 32.930653 -31.026537 -8.377133 31.770676 -20.576672 4.4494777 14.980333 5.163616 -20.890224 0.2956311 -8.007909 11.459807 23.167854 27.11018 35.925224 -4.3255363 -25.685005 7.6468387 -19.457663 -13.271347 16.074772 -4.59795 26.315634 18.466415 -21.662844 12.322044 17.046333 25.066822 2.0838413 -1.0510404 -5.8546243 -3.6790476 32.44744 14.981066 -13.537301 -22.157394 -3.4510295 5.563308 -14.116032 0.22193792 11.010174 4.329925 0.55043876 -1.4641252 11.302624 13.447992 7.077547 30.41575 -0.47736162 1.4817264 -5.75532 2.8764305 5.656242 11.676348 2.0039818 2.662988 -18.7537 -5.640886 12.385474 17.094349 9.276174 -7.4745064 1.6125524 4.3838744 6.0704637 13.339105 -7.836425 -4.770636 3.4219885 -14.59754 -5.42097 0.91702867 -12.121699 -0.5893646 24.929949 -6.165617 -10.275965 4.918667 -11.244701 13.901348 -32.63642 -6.134198 -11.095387 0.66631716 -9.917464 11.008488 0.8476147 10.037171 -9.457951 -8.410015 1.6492755 0.86652374 30.758348 -4.2055254 -11.586692 -0.50256515 0.17342228 -3.9523997 5.7486696 -8.565709 15.333503 4.8366838 3.5008595 -4.9617853 -3.602656 9.615919 11.651821 -2.1055048 -3.499951 3.3807635 6.1976986 2.0012584 7.8232894 -23.183155 -12.796564 -3.9680104 1.3421876 -10.73372 3.523892 -9.955433 16.20483 -4.038142 0.39643478 -9.739805 16.58313 -8.510157 -8.388623 -1.2513024 9.249765 -1.4190733 14.029321 27.318869 -6.9489217 -20.69645 15.168863 -1.1488845 -0.61169 -9.656199 -11.348568 -5.441584 20.400621 -0.051300555 3.8772757 -10.152737 11.869843 7.307188 19.257732 2.583899 18.930752 -3.7544405 10.069408 -19.42755 2.8918636 0.6093973 12.699147 13.5473995	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-) is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate).
86289729	7.097658 22.092953 5.329484 -9.233324 7.25311 -26.533285 -3.9437408 17.600159 2.8137114 15.620573 17.88713 -17.183668 0.82860696 7.1992064 5.4057117 -9.97004 8.850911 2.5116506 -37.45072 14.224153 -20.485403 -19.917755 -18.689148 -22.379492 -17.29382 10.572405 5.1615243 22.878761 -9.902532 -17.237541 -0.27203736 -2.9336581 3.2618673 18.419415 23.026804 11.253875 2.3585572 25.453453 -0.35743615 7.155004 -12.714836 -3.277801 -5.2980013 -8.9561405 -24.103188 1.1328591 6.4560943 1.4775655 -3.2198544 12.776168 23.485563 1.767903 15.414857 14.259195 19.876396 -8.519417 2.5796432 -1.3254421 -7.2253323 -14.832456 3.9419918 -17.155535 11.252144 22.66669 -2.9594886 -0.50629485 5.6772223 1.3926127 8.124789 1.9492018 1.9462222 7.135353 -23.46903 11.573646 -1.3839456 3.4860368 -19.58494 12.662006 7.3430357 7.296914 -11.3284235 -10.323251 -0.31905687 13.55947 3.144313 -3.0351174 12.44354 7.4607477 21.76738 -14.278412 -3.2819185 1.4963791 11.750169 3.6286337 -6.46566 -1.4369072 15.256216 -3.1522076 8.203996 5.8018622 12.428657 10.435943 -14.878499 -2.79079 -5.6009564 0.20825046 1.702803 -0.342929 9.932276 26.326675 -19.97138 -1.9735197 -17.73676 -3.8738604 13.421379 -2.5007625 -4.3851495 5.053763 15.689383 18.69952 23.488836 -0.08978755 -25.877298 -1.1218718 13.932627 -30.185669 32.610428 20.94872 -4.906196 25.135496 18.968441 -3.132287 -20.344124 21.830975 31.065039 -1.3973789 9.537742 1.4408277 34.278126 17.999674 -4.2333035 -4.656988 4.731925 19.426203 31.979837 -31.09532 -9.538455 30.976515 -28.344736 4.5151663 16.660646 0.07212577 -27.840897 5.5018783 -9.985375 7.7048855 22.117376 25.34883 32.02005 -13.663404 -20.69207 3.263757 -24.29839 -13.362025 12.658021 -10.965185 32.185802 17.126194 -18.528786 1.5525478 8.48549 16.051985 12.603972 -5.0007215 0.44559357 -5.855908 31.55234 11.850328 -7.87081 -9.3951025 2.8259234 -2.0008826 -9.660386 -1.2643117 19.86148 4.3825097 -4.1872206 -4.519841 4.753487 2.5597951 16.818218 18.203917 3.0992603 -5.870587 -4.8640704 9.161319 4.9649506 0.077556275 0.2168234 -1.2398907 -11.533688 -10.51396 14.235642 16.795282 3.7370214 -0.6612204 2.8058918 -3.9674413 12.362025 13.238372 2.0723839 4.979046 3.822032 -2.2379236 2.8075671 10.762888 -8.54799 5.537051 17.027592 -3.4852598 -5.530344 -2.8752043 -11.620086 11.34618 -25.765078 -7.5916963 -9.149568 2.3325753 -1.7573556 1.0443528 1.2280892 13.184088 -9.656795 -8.164392 -0.25285473 2.3054285 23.490082 -4.765857 -7.1415544 -6.38038 5.149694 -0.6718487 -0.5593286 -5.9526596 12.709101 -0.6771904 1.8370275 -9.646036 -6.3183036 3.925754 18.567038 7.842567 4.084323 1.6784804 -1.5038962 5.955445 9.094179 -23.467573 -9.088532 -6.002354 -1.8511181 -13.460427 -5.7963114 -4.657137 8.83178 -3.147015 10.13907 -0.2909357 12.743134 -8.744164 -3.1017492 4.1148534 14.071154 -0.27983588 21.250359 12.216254 -5.8136077 -14.320904 3.285717 -0.32008833 -2.204415 -4.5224032 -9.140666 -0.4398233 16.0722 -6.9968433 1.4699779 -8.373747 13.02931 -2.0868552 18.400589 -3.3736033 17.395754 -6.1553683 4.8249593 -19.913628 1.361031 8.628934 8.274057 10.0299425	(11Z)-3-oxohexadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxohexadecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-3-oxohexadecenoyl-CoA(4-).
3068143	-1.3855412 5.7105713 -2.3381162 1.2820742 -2.36605 -5.4324937 -12.540989 -4.643518 -3.7777689 3.4783266 11.393796 -13.404936 -0.55220246 20.529427 6.5258913 4.2973213 9.61005 2.8625042 -13.011406 12.654419 -5.155751 -0.6269189 -2.0710099 -9.812121 -4.38932 5.1454835 -4.0351343 18.203625 -1.8840816 -1.2090069 7.085198 -2.8135004 5.201542 9.55792 4.545521 0.46207783 -1.4306105 5.164851 -1.9513407 -4.5953045 -4.55171 3.027336 -0.624118 -6.646799 6.6704144 -11.813916 7.1534123 -9.894478 5.3614683 5.439593 5.0004773 -7.776663 4.7647657 2.128901 1.0797561 3.9243772 -4.1608634 -0.053380474 -7.5968933 -3.2642765 -6.0393248 -2.8426719 -6.8369484 12.647055 3.0292788 -9.398159 0.8906537 2.8645601 1.6586034 0.09691111 -0.14792012 2.7753162 -1.6576476 -0.98347163 2.767211 -5.3544497 -10.398351 17.01168 13.069477 9.990912 -2.5754938 -6.112609 -1.728502 6.617728 4.5895915 -6.7820306 -1.6718767 -8.525082 21.48712 -8.689423 -0.6092834 -3.4797673 -0.45704192 -0.8420801 0.015922204 7.7651753 -2.4253564 0.8009342 0.20915125 -2.2280052 1.482224 -12.962032 -11.244722 -3.0799513 7.7089033 5.420813 -0.8833151 -12.662507 -0.5993397 10.349476 -4.4000015 -3.9043562 -4.8433547 -1.3445631 15.257019 -7.4891367 1.5872647 3.0541 6.147429 5.8019457 6.083815 2.406566 -5.6912365 1.1287818 13.552754 -17.251612 14.671001 7.622791 -5.6329355 9.023065 5.3028517 -0.1861929 -16.060158 6.259098 15.286795 7.74101 4.903024 1.9914045 6.1865807 11.049534 -8.514597 -2.875299 -0.8790568 4.9024663 7.991611 -6.828947 -4.6752677 4.2613525 -6.8928947 6.397303 3.7325778 -1.193693 -16.619404 0.9979769 -3.0916 3.4344819 11.682199 0.2883252 7.0191083 -9.592563 -12.615201 -0.12490765 -10.860892 -4.3596487 6.210809 -7.009895 11.055654 10.410497 -5.195804 -4.284168 -1.2182696 3.3434806 5.749279 -2.3649802 2.6602197 -2.664979 0.6542445 11.892605 -7.978289 2.4424117 4.488303 1.8103855 -7.004142 -3.878058 10.854683 -7.606538 -4.4121294 3.8194351 1.4052179 5.4679565 3.882 -1.7088882 4.379929 -1.9064902 -5.954965 1.7928739 2.5923867 -5.227677 2.2339935 1.8677192 10.868394 -4.5548024 6.8811955 4.267943 4.720701 2.4547186 -2.57641 -0.36087298 -0.13949698 6.7512136 -0.6465572 3.7119215 2.1925294 -3.4036202 7.7389603 2.847071 1.528686 1.0061134 -3.9564953 -1.9944671 11.533367 -12.774971 -6.8421254 -1.8346381 -9.138525 -7.1522636 4.6866765 -4.718572 -1.7025169 -4.0058975 4.2734423 7.0233483 1.6766105 -4.3135123 0.32142818 4.4726057 0.12921652 3.8928604 -2.1843035 -1.7446122 -1.1298777 -10.72545 -5.924062 0.91487753 -2.494817 -3.2737837 5.61645 1.0383081 -3.2186217 -0.64364815 3.4210815 8.478067 8.602408 2.2311213 -4.4731708 0.7675935 4.720545 -11.139752 -0.276869 -5.5611134 -6.6810703 -5.535306 -8.056258 2.8803222 -12.245239 -2.4829855 -5.181079 -0.7022832 3.0705924 6.387325 -0.15758677 -7.896286 -0.8227237 9.606906 14.428528 -8.625944 3.0508218 1.7217245 -1.4446855 -5.53157 -17.230099 -8.647237 -12.273716 7.4826007 9.755695 -9.063494 3.1153288 -2.097354 9.00089 -1.1978414 -1.1565447 -2.4917297 16.639837 -5.311223 3.1551094 -8.5989065 0.024244428 -6.2841744 1.6347554 10.612178	Emetine dihydrochloride is the dihydrochloride salt of emetine. It has a role as an antiprotozoal drug, an antiviral agent, an antineoplastic agent, an antimalarial, an autophagy inhibitor, an emetic, a protein synthesis inhibitor and an anticoronaviral agent. It contains an emetine(2+).
10932	-0.48997697 1.3984398 -1.289408 -1.4751563 -0.51645684 -2.5156167 -0.25546515 0.6508984 -1.285177 0.36330032 0.27286437 -3.3855999 -0.17718047 0.06506264 -0.8289223 -1.0263877 -0.29022193 -0.86941206 -3.6688716 2.0341036 -1.7938423 -2.0054414 -0.5164685 -2.0096743 -0.74169564 0.20811388 0.066332236 1.9110328 -0.96332437 -2.324196 0.15035349 -0.8654267 -0.036831897 2.1548676 1.7893417 1.3823456 -1.1692448 1.7870591 -0.06882858 2.0002327 -1.1539806 0.71836317 -0.688409 -0.50631726 -2.9921904 -0.01300849 0.0027294308 0.46914074 -0.17705753 1.7730267 1.2982402 0.80821 0.15628482 1.1448905 0.28214642 -0.11898833 0.9476855 -0.34406072 -0.14001149 -1.821352 -0.31948733 -2.3797064 2.4369762 2.8212664 -1.9128243 1.0614758 1.7047392 1.4347022 -0.42879254 0.3816681 0.5758866 1.8422754 -2.4155426 -0.30075765 -1.032683 -0.66212857 -1.1189009 0.96771026 0.41424215 2.2996678 -1.754222 -0.91347545 -0.819329 1.9409243 1.2350745 -1.8632162 -0.15989251 0.7835536 2.0125773 -0.36026782 -1.2941998 -0.033501673 -0.40676624 1.2264987 -0.24516389 1.3279834 -0.09885025 -0.10407248 -0.84323204 -0.046740614 1.1625638 -0.16542184 -0.78189987 -1.2130746 -0.68834865 -0.70264846 -0.9260522 0.3776765 -0.8827184 0.6282031 -0.8753773 -1.1761572 -2.4647722 -0.116092086 0.28947434 -0.69923455 1.464259 1.6010535 0.29528305 1.7771642 0.30070552 0.10865398 -1.8168654 0.0944681 -0.387821 -1.2404765 2.516655 2.6001296 -0.72752947 -0.3698836 2.8123915 -0.19384664 -1.5418084 0.9751715 1.2102692 -0.6605013 -0.9172755 0.7157657 4.279783 -0.21274453 -0.9027438 -0.27109376 -0.65678537 1.1913676 2.8260562 -3.4373474 -1.1114902 1.7954358 -1.415248 0.5754989 0.640775 -0.8669265 -2.786233 0.9760903 -0.023343801 0.71715236 2.088921 1.9649253 1.8257157 -0.8594103 -2.0862918 0.1351589 -0.589334 -1.6842291 0.016217798 -1.8631653 3.507099 1.36729 -0.44031194 0.12397493 -0.51376915 1.6566314 1.3662827 0.78221047 -0.5060008 -0.49915105 3.4493098 1.8739344 -2.1690402 -3.0050282 1.3154866 -1.168958 -1.8087553 -0.10447041 2.3583848 1.2013533 -1.4978497 0.34890974 1.5376303 1.8573883 2.8348658 2.3940907 0.49689645 -1.3731174 -0.5874947 0.29172963 1.3404235 1.0916768 1.0890757 -0.90474236 -1.9203036 -0.28138152 0.7529938 1.3624728 -0.049660187 -0.35663575 1.0467789 0.14712295 1.4665501 0.80705583 0.74641514 0.13802437 -0.2429918 -0.1319756 0.88997144 0.23075256 -1.4488485 -0.016685903 1.6754311 0.10980168 -0.7892202 0.8360301 -1.3900104 1.6722769 -3.5741782 0.5709156 -1.3528816 1.1217761 -1.8479204 1.3716675 0.7461806 1.7790153 -1.760729 -1.2574465 1.0050802 0.6063229 1.713566 -0.035108477 -0.71904886 -0.7243967 -0.034863133 0.6448421 0.4940109 0.2269549 0.9446937 -1.1684883 -0.6964041 -0.33381885 -1.4585068 -0.4964202 2.1695137 0.60229427 -0.8675845 0.6659983 -0.515599 0.17797768 1.8267492 -1.4093572 0.24330637 0.22643095 0.16671735 -1.7391943 -0.16393015 -0.114558436 0.92594814 0.9559605 1.4870888 0.008981824 1.0977504 -0.7217491 -1.1288295 -0.14717942 1.108191 0.9793382 1.8700473 -0.08016737 -0.06547542 -0.50143516 -0.6667937 -1.2347362 -1.9836574 -0.27814037 0.3740402 0.51046234 1.6967056 -0.75035834 0.39535174 0.4683634 1.0347848 -0.8751014 3.0084207 -0.89417577 1.5406525 -2.2191072 -0.84516716 -3.2349565 -0.33419624 0.376736 1.188221 1.2928816	3-aminobutanoic acid is a beta-amino acid that is butyric acid which is substituted by an amino group at position 3. It has a role as a metabolite. It is a beta-amino acid and a monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid zwitterion.
11803170	6.380408 8.879595 4.330628 -12.668708 9.206319 -9.178125 -4.407367 11.259867 -9.414021 6.1716332 14.03195 -16.013329 2.350552 -1.7829702 -2.7149096 -9.365864 -5.3103786 10.789472 -21.14143 -0.520534 -11.409667 -9.04426 -0.52443254 -23.327967 -8.186264 15.8172245 -1.4772909 18.767658 -12.202178 -12.249476 1.2755141 -9.699824 -3.3085735 10.704442 14.428111 12.0309925 -9.680339 31.35095 -4.37754 12.193874 -7.3451424 -16.979446 -3.8995662 -6.831846 -21.583067 0.53956306 -0.9621513 3.478979 -0.3255298 9.441107 16.578844 4.386591 12.838416 7.5283866 12.376298 -16.274609 3.0607817 -3.893547 -2.020484 -8.374526 -3.0265577 -21.489452 4.503552 24.390965 11.976457 2.467914 -0.60607564 -5.211056 8.977076 -4.829945 -1.7474912 -1.9862828 -9.940034 13.630679 -2.811752 3.5592794 -6.100338 11.739112 2.7052014 5.212716 -12.530251 -3.232859 -0.070748925 11.240454 2.511925 -0.6186792 10.435202 8.261625 26.016531 -10.327055 2.1458087 12.258561 12.736948 -4.3329926 -2.0714407 -0.36737815 7.6963377 -1.6426146 13.527957 16.11142 12.31084 10.667911 -7.863506 -1.015741 -20.988642 8.906602 5.2583513 -2.0198712 8.608027 22.461388 -12.444072 9.398019 -18.461819 -2.4230814 7.370233 4.245 -3.8092365 5.8171754 11.73455 17.14616 25.137444 5.8042564 -17.639454 -0.5313413 8.05859 -35.9914 19.22991 24.034073 4.14695 15.645078 22.803461 -15.4986105 -9.349008 10.277197 14.383761 -1.5576668 10.91781 6.250147 27.729904 0.41126257 -14.250602 3.3816648 0.20674789 8.390527 25.002897 -29.282272 -7.1808968 25.490107 -17.606161 3.0223167 9.203557 1.5632854 -15.994921 4.222628 -12.205246 10.235019 11.054057 23.385553 30.966387 -1.7715241 -18.081348 6.371866 -14.86908 -15.157209 17.860147 0.3807852 11.4992485 19.841606 -10.408424 16.185122 13.693117 20.714561 -1.9333405 1.7414894 -5.012673 -2.7306545 32.01774 9.311247 -22.401001 -26.35565 2.2708623 4.4664702 -9.980088 -2.7194889 14.2106285 9.289917 -5.762461 3.3438077 9.324666 16.232298 7.584096 27.964153 -5.5130796 -2.0556164 -1.7966776 0.8703342 0.36255592 13.800021 8.137635 3.7949958 -16.831947 -3.2436507 6.812539 7.0646014 7.186992 -11.845678 1.1347611 -0.04455039 0.9377227 4.1697226 -10.810432 -4.287427 7.939666 -17.251572 -3.5146632 0.45041662 -12.591716 1.138503 20.517517 -6.161208 -6.95002 11.14819 -10.853291 7.4754467 -35.176086 0.46624857 -10.860459 -0.835329 -9.9223385 13.0189705 2.9706004 7.117388 -11.326119 -11.3785515 3.7185912 1.5356097 24.31461 0.16030967 -10.120574 2.6955338 -0.39539665 -4.378574 8.086314 -7.532608 8.68876 6.048121 5.1990557 -4.1677322 -5.6163354 14.10639 8.603463 0.7398359 0.76151586 1.9457389 2.442865 -3.87157 9.809413 -16.527376 -12.854593 -9.300715 5.4296103 -10.73291 -0.1323488 -11.2189045 17.560047 -1.4689718 0.61887795 -13.552601 14.346075 -6.8691177 -11.07382 -6.0901313 6.7327476 2.981404 5.846464 23.470514 -7.7647634 -13.120598 14.341799 -8.223486 -5.9248304 -6.218975 -9.493752 -4.808571 17.423475 7.09688 6.1180735 -3.869311 10.614621 8.237764 17.280529 7.0379333 12.555159 -2.8471062 11.539154 -16.091959 5.303751 3.4880035 8.624029 12.273238	1-hexadecyl-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-34:0 in which the alkyl and acyl groups at positions 1 and 2 are hexadecyl and octadecanoyl respectively. It is a phosphatidylcholine O-34:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.
24744754	-2.4880404 9.817459 6.0241203 -0.23283732 0.6928247 -24.87001 2.170482 -1.0797875 15.204426 4.716496 -1.9379869 -7.278238 -13.030243 10.607907 6.5680737 -3.3956938 6.6560864 -9.887818 -30.15897 14.004273 -6.5532446 -17.215788 -13.145661 -5.8372874 -11.90182 3.2577682 2.0627735 6.5063343 2.4767387 -6.3307743 2.4576056 -1.5522487 4.2436438 10.812142 22.017979 -0.689985 -6.0757737 11.549442 2.7254438 -0.40121233 -14.906201 3.5179498 -2.5902386 1.9198415 -3.4193246 1.4001864 -1.0080214 8.820568 -1.0207639 25.901966 7.983755 -3.6733887 11.398115 0.2342702 17.63473 0.74765944 -4.8979836 10.995319 -4.168746 -2.3543057 4.189889 -9.397835 0.5222283 6.244135 -6.5269284 -1.3164636 3.7288263 5.3896747 -2.2774339 -10.573619 0.83978117 6.347349 -9.732069 5.6190963 1.1580257 -8.065916 -18.955492 14.784612 -2.5858326 2.182313 -8.830863 -8.907954 -6.1667156 2.9336631 5.8054676 -1.46602 12.135483 2.966114 8.260265 -4.8317156 -0.51280326 -1.5041487 -0.8172568 1.9673647 -0.6932199 -6.752303 9.844425 5.3071566 -0.0025308132 -4.4087944 10.991452 -0.6114972 -16.560558 -0.25783196 11.73634 6.114712 -0.042851433 3.692869 2.5700142 3.9170718 -8.285679 7.821206 7.1896315 -3.7243354 18.236713 -11.974583 -5.855388 5.419929 12.649113 9.575223 12.336237 3.855114 -15.465396 -4.107588 6.0052223 -23.456682 17.839315 9.2386055 -15.829934 9.260955 -0.9219234 4.3475637 -13.100225 17.86689 26.705837 6.087244 7.7960954 -4.135938 17.150816 16.327322 -11.207179 0.7842221 5.804947 4.230244 27.094557 -7.489123 -10.654126 18.882975 -15.627895 3.870298 12.305571 4.8165298 -11.602487 4.0991025 -0.84394103 8.423713 22.064396 11.8612175 22.905735 -5.4373493 -20.985052 1.8367972 -9.252114 -0.9234095 7.0327516 -2.9034297 35.164318 8.067155 -10.90745 -0.2929331 9.278638 13.364644 9.847157 -4.101232 -3.7722344 2.2209895 14.192253 13.543462 -2.972204 -0.8955024 -13.778738 2.564127 -12.063767 -0.18547256 1.5354543 -5.412573 5.726157 -11.011427 3.4022534 -1.7636251 7.7694664 6.8060265 2.086241 8.642292 0.26321945 10.171211 1.7767879 1.2447176 2.1351318 2.4324014 2.3831 -0.8955709 7.107373 15.879675 6.835488 -1.4047881 -4.434043 0.83376646 -0.30640948 10.579912 3.0787356 -2.2716112 -10.473216 -5.1274614 -6.7119226 9.327943 -2.4024622 1.4668994 6.0556693 -8.774692 -3.3831182 -3.245485 0.6513079 11.573183 -4.034438 -12.695409 -11.935455 2.5881672 6.7754493 4.350751 0.945794 2.8111446 4.4544764 3.4566832 -3.6393893 0.88610315 14.491718 -0.41849148 -16.391571 -7.3578224 -5.452093 -3.6820247 -1.882404 -1.6489552 10.933016 4.062704 1.2182297 -8.467201 -2.5988963 -2.3634722 4.087314 4.0392346 -8.722281 6.803854 9.877226 11.085108 -0.3289131 -18.271748 -8.8661995 4.5560203 -9.795062 -7.347459 4.128767 -0.1303864 2.2849336 -5.4614425 9.894454 5.1410804 11.13082 -1.5348525 1.0955771 1.257065 0.30865842 0.7726083 18.977032 18.879276 -0.8934943 -8.323855 8.359846 7.279812 2.0461226 -4.552158 1.8233682 -0.8914015 12.162529 -10.595815 -7.901452 -5.8552737 15.222066 5.0820475 4.0686297 -6.101291 21.11413 -1.3341025 5.634375 -16.540491 -1.9735754 -4.9458914 10.273562 4.7546935	Beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->1)-alpha-D-Glcp is a glucotriose consisting of a beta-D-glucopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->4) and (1->1) glycosidic bonds. It is a glucotriose and a glycosyl glycoside derivative.
6582	-0.8406647 -0.066841945 -0.4105202 -0.91430163 -0.16023166 -0.9989768 0.33576125 0.2622436 0.10238842 0.7511895 1.1264454 -0.21296558 0.56887895 -1.4125156 0.2923519 -0.80443317 0.24088621 -1.4121399 -1.6382759 1.0900921 -0.4434207 -2.332828 -1.441447 -1.0035436 -0.5900208 -0.7462523 1.3711079 0.817749 -0.2345775 -2.3671606 0.6681079 -0.9433851 0.2887297 1.9023832 0.849376 1.8357584 0.037438124 1.4176236 0.99770886 0.6409372 0.15755329 1.5281732 -0.3884535 -0.27067685 -0.15636781 -0.118030354 0.4108522 0.43954676 -0.20247522 2.206704 1.5735222 -0.71961284 1.0758034 1.2533716 1.5882676 -0.1299653 0.91368806 0.98906446 -0.2777029 -0.59979284 0.9570092 0.013445597 1.727877 0.9144954 -1.6289401 1.3953276 1.0802766 0.011101574 0.05613695 0.5396773 0.3762055 0.5940443 -2.6630666 0.10272035 -1.1279098 -0.34002855 -1.9799874 -0.4529134 0.9196514 1.0955603 -1.7747742 -0.74960655 -1.1048954 1.8024979 1.1198851 -1.7359803 0.04513654 -0.3239458 1.0967951 0.87665635 -1.1585996 0.82642806 -0.045254946 2.493734 -0.09275729 0.46115786 1.3933687 -0.19504529 0.016260535 -0.41782176 1.0908196 -0.48107028 -0.96082854 -0.5285743 -0.46580186 -0.36271554 -1.2091787 -1.1581938 0.034576625 1.4582691 -1.1794857 -0.46166587 -1.7392848 -0.031864777 0.72290516 -1.1746122 0.68541217 1.6517236 -0.032605354 1.23546 0.18483198 0.21594922 0.43112004 -0.6321062 0.907886 -1.256488 2.6369984 0.91646105 -0.32199347 1.7036116 0.6685024 0.7562038 -2.6153743 2.8712094 0.43291134 -0.39253378 -0.58605343 -0.1914947 3.8732429 1.641428 -0.3341949 -0.79989856 -0.44340983 0.8029543 1.4882389 -3.0272455 -0.5968602 1.7077222 -1.5409644 -0.04933302 -0.7873048 0.16119017 -1.7974012 1.3819759 1.061657 -1.0448778 1.2842011 0.49705338 1.9525995 -0.7893989 -2.4744203 -0.23032315 -1.4614311 -0.8129921 0.8602573 -0.3816207 1.4940742 2.197079 -2.393151 -0.3508733 0.69884825 1.3783673 1.3465666 0.6608053 -0.17643823 -0.85466397 2.4469728 2.8849583 -1.2962987 -1.4813023 -0.009981781 -0.112287916 -0.38837278 1.1530144 0.29101473 -0.058275513 -1.3139921 0.5673928 -0.074958146 0.3073178 1.3344796 0.5053898 0.22500916 -0.27839592 0.44399124 -0.09167573 0.92199636 0.21170077 0.8515141 0.13148686 -0.8636822 -0.32942143 0.59340495 1.7665184 -1.3474203 -0.45128483 0.90105027 0.86241746 0.29878342 0.8761219 -0.21450269 0.16985935 0.13979894 -0.39082718 0.6290878 1.0439608 -1.005447 -0.010014858 0.23794888 0.5405382 0.405534 0.9900632 -1.3656708 0.4956016 -0.7995367 0.38982585 0.57803 1.1674426 -0.72680867 1.148993 -0.8665556 0.7817588 -1.6666434 -0.60184395 0.93510854 0.9669335 -0.6140362 -0.46142465 -0.8262764 -0.48709264 0.981088 1.7266415 0.9732161 -1.0101763 -0.04852525 -0.5860517 0.3231988 0.048700523 -0.8393135 0.3650537 0.53803587 0.64069194 0.84296054 0.4004869 -0.8495272 -0.17936087 0.58767533 -0.82913506 0.33534208 -0.23147689 0.1980507 -0.8647317 -0.9163835 -0.85533184 -0.43457305 0.5660495 0.290184 1.0685079 1.7216166 -0.47301197 0.17768203 -0.5473938 1.0933639 1.4106956 0.66619694 -1.0139357 0.09925051 0.7508398 0.741318 0.93279284 -2.0111082 0.44474822 0.3795063 0.5818863 1.5955226 -0.99810034 0.43084 0.7774987 1.0892247 -0.17225142 2.799295 -0.6402032 1.614731 -1.1064473 -0.63422906 -2.643553 -0.7754456 0.44505897 1.0433537 0.87484264	N-methylacetamide is a monocarboxylic acid amide that is the N-methyl derivative of acetamide. It has a role as a metabolite. It is a member of acetamides and a monocarboxylic acid amide. It derives from an acetamide.
56600068	5.305573 12.824212 3.2543375 -3.6225524 -7.088158 -24.518635 -4.345026 -2.8430035 16.586199 13.027806 8.461655 -13.310751 -11.699125 21.949793 8.371045 -0.39527845 19.259542 -11.1588955 -34.73426 15.153347 -10.296107 -28.678474 -19.073637 -4.257036 -20.649933 5.26591 1.4387568 24.453362 1.5360142 -14.141924 4.7290154 0.4864245 -0.8996278 14.972258 30.56401 -0.731548 -6.336739 14.469603 -6.173589 -1.1874679 -18.403803 8.966948 14.8272 -5.1589417 -6.466041 -2.9172728 0.8021366 5.942097 -1.914012 24.37057 14.470501 -11.945473 14.549866 0.54335326 17.392775 10.008809 -3.6015115 17.232784 -5.626105 -2.7520795 12.396768 -16.177135 -3.093795 24.227264 -10.684288 -5.638046 7.954958 9.06994 1.9636564 -13.5629425 -7.830882 7.2910767 -20.756018 2.6417613 6.576309 -9.887389 -17.223326 25.138357 3.5408592 9.7126 -10.310227 -7.8581233 -5.2337003 12.202224 6.343106 -8.582474 13.871324 -3.3058953 22.120441 -8.562961 3.4803255 -3.317052 -3.9948103 3.8931656 -3.286921 3.6377 9.943494 8.913078 -6.317989 -8.7907295 9.786658 -12.894674 -19.453466 1.3021247 15.07943 11.351735 -7.812428 -10.823077 -3.9468915 14.913303 -15.909096 9.149283 6.5086837 -4.6742053 23.259499 -15.267244 -4.4367313 3.4533753 17.215164 16.882044 13.251886 6.646807 -16.117928 -5.4371185 15.474609 -34.92098 26.411894 11.6272335 -15.521294 17.808767 3.354932 5.211944 -23.243177 17.11776 32.209167 10.724077 10.292147 1.8425035 25.818327 22.869915 -15.676806 1.1709201 2.4797492 6.285308 23.173018 -17.18401 -16.968426 20.015364 -16.877937 1.3549242 3.273032 0.96169066 -19.701128 6.5409517 5.890524 3.969642 22.397375 15.641938 28.138765 -10.747381 -23.226177 3.8003566 -13.835882 -6.3907657 -10.166277 -1.1118953 38.90212 11.497261 -19.156384 -3.9480186 12.04039 19.392803 7.0051107 1.041142 -6.6044497 -3.6166584 11.3849535 21.062113 -6.524363 1.3585584 -14.776272 8.2939825 -18.936806 -0.93870777 7.362029 -3.5717156 -3.1378915 -4.1060696 4.12718 0.718685 14.752526 12.717025 7.015821 -2.6233597 8.922617 7.725577 11.026211 1.2328277 3.945321 7.299572 4.040727 2.341938 11.269127 23.030516 9.48519 4.7935777 5.984297 -0.96769315 3.514107 14.76402 3.9680324 -4.649104 -17.193304 -12.313488 -3.1470072 11.0272045 -0.27039486 -1.8285458 6.792632 -2.840851 2.9548633 -8.956112 -6.9950747 9.16798 -4.542622 -20.141184 -13.0627 6.098269 7.6509647 10.161675 3.8435717 4.888579 6.8123846 -3.3435946 0.8061936 5.36566 17.21266 -1.0312629 -15.367527 -17.791252 -11.077429 1.2375059 -6.73709 3.6069415 1.8199394 -0.23361106 -1.3109156 0.89402014 -5.828064 -10.4316 4.8796577 4.1598163 -10.588428 4.849376 7.884248 18.274738 4.074823 -17.751873 -3.7832103 5.873358 -15.830933 -2.7737195 -4.259951 1.3722577 -1.6070205 -8.5717945 9.879139 2.1108594 12.996627 -5.2420363 1.7328827 -1.627098 -2.720851 11.551953 23.379175 13.539868 -2.3260288 -4.590086 4.062839 -0.8996061 -9.988714 -7.2842665 0.29422215 1.3333279 8.894547 -15.363327 -17.988525 -5.559856 21.371183 7.8705125 9.637352 -6.7552724 34.80717 2.2000031 -2.3118894 -30.12086 -0.86681724 -7.052442 9.769535 11.531249	Rubiarboside G 28-acetate is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a diol, a beta-D-glucoside, a pentacyclic triterpenoid, a triterpenoid saponin and a disaccharide derivative.
52952636	-3.584182 9.638419 2.57905 -3.3853722 0.33194643 -25.877888 -4.432596 3.1992328 11.060647 3.7527542 6.9800777 -12.638637 -8.430923 17.953781 11.016251 -3.1225214 9.853781 -7.529412 -32.437965 14.245183 -8.188057 -18.106285 -9.352862 -10.834845 -6.2554193 -0.16528717 0.5009826 12.78536 -1.3369051 -6.8444796 1.4864445 -1.4521936 6.9938626 9.80185 15.735859 3.5912592 -3.657159 10.851361 4.3872714 -2.3511147 -9.9837265 6.070119 -2.6618042 -6.833321 0.5330541 -2.1885502 6.9680786 2.1766317 2.172794 23.97669 12.283509 -2.6070645 9.986519 5.0705132 10.664359 1.8255507 -9.006042 1.8242973 -6.38498 -2.7395513 -0.16924483 -7.72993 -2.1553946 5.4362803 -6.276004 0.55075747 4.087295 3.9932954 -2.3480217 -1.6474113 3.7298782 3.2951005 -8.119963 5.647306 -2.268429 -9.594756 -20.856127 20.673159 6.516841 9.263467 -5.694817 -11.050379 -3.4203837 2.130432 4.9914 -2.4750292 7.108907 -0.0644657 16.119461 -8.261707 -2.512094 -8.487843 -1.523307 2.13918 1.245584 -4.887886 9.566599 2.963903 -5.1181297 -2.6150246 6.4784226 -8.0862055 -18.17299 -2.301244 12.561631 6.176695 -0.37096596 -4.0891275 4.4131784 2.5885985 -9.970993 3.291288 0.5954447 -2.9703112 20.260897 -12.427388 -2.7508175 3.1192496 12.276536 14.198062 11.903232 3.0384607 -14.603509 -6.3441253 12.3808975 -23.27131 17.703741 12.46068 -15.021741 8.614404 3.0745199 4.9669476 -17.308657 13.69669 28.607216 10.497222 2.863718 -7.1379156 15.707651 19.34649 -10.224267 -2.3309283 0.8216162 9.307681 29.967884 -13.444901 -7.3512836 13.485617 -15.986856 2.2373316 17.061571 -0.6772579 -22.391193 5.0329604 -4.738174 8.119031 20.375076 9.28324 17.019413 -12.536074 -17.62737 1.8501108 -8.411611 -5.7333746 14.512463 -4.7886815 34.852116 11.286154 -11.032757 -3.3297 7.4992867 12.328169 13.374226 -4.301131 -1.1096293 -0.4737336 14.796736 10.690774 -6.8003983 1.8088003 -4.429098 0.032680944 -18.192371 -3.1656716 4.301321 -5.2137527 -3.75037 -3.030288 1.092649 -0.47196165 12.491271 3.3233526 2.8681123 6.482877 -6.0803227 4.3808727 6.087415 -0.30222 -1.2083112 -0.38283378 1.5774822 -10.155933 6.6141906 13.8902 3.6426294 -1.0689651 -4.0984693 -1.0022234 4.844244 9.2097 -1.0623094 3.1415281 -6.599946 -3.4349153 0.2576497 9.122631 -3.2362602 4.573614 3.2774982 -9.315434 -0.6858955 -9.54052 -7.164754 4.9926047 -8.880733 -9.117044 0.7786449 -0.11262532 7.287789 -1.5515162 4.645372 11.831819 5.354806 -1.1985626 -7.2057414 -0.30589867 7.9264417 0.31274754 -12.257842 -7.2340693 -2.390778 -7.5733237 -5.666957 -1.2205166 8.898725 -0.38613278 5.1120815 -5.9601617 -5.734124 0.007236071 3.406742 9.017528 -2.1263096 3.886053 1.7372699 6.840965 2.6929905 -18.15339 -3.4977622 -3.9828362 -7.295266 -10.136112 -2.3702605 4.270866 -7.307912 -3.740808 3.895549 3.9265256 7.9250903 3.5532393 5.481836 -2.4817429 -0.08095113 13.047662 22.985752 10.443239 3.4232469 -1.4603302 7.7051606 3.240182 -8.737916 -10.641231 -4.6211996 6.598656 12.596477 -12.286936 -0.6202368 -4.4549375 17.743992 5.6124096 4.592458 -3.0603907 22.86777 -3.2928784 6.457489 -17.18858 0.7347422 -5.3612823 8.48506 7.6648474	2''-acetylpaeonoside is a kaempferol O-glucoside that is the 2''-acetyl derivative of kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside (paeonoside). Isolated from Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a dihydroxyflavone and a kaempferol O-glucoside. It derives from a kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside.
19793107	-1.2399715 2.279377 -0.060774118 -2.720092 -0.81195784 -5.7269235 -2.0741258 1.446629 -1.6421796 1.1171939 4.4663434 -4.22891 0.8641276 3.215855 2.2832236 0.10511569 0.3612259 0.16950032 -5.7589035 2.5323894 -3.9342499 -4.402738 -0.091080844 -4.3219867 0.43842536 0.30395034 0.77984303 3.8313098 -1.5038607 -2.4577541 -0.9168294 -2.9484591 1.6282042 2.351174 0.6406972 2.3710344 0.3210069 1.740323 -0.39067268 2.0062265 -2.7118645 0.45279914 0.64684373 -2.1758246 -0.43080553 -0.14654492 3.894941 -0.99812603 -0.5709959 4.0762763 4.4837904 1.0353458 1.2493097 1.6401821 -0.15139449 1.0431266 -2.0148575 -0.96492434 -1.4179416 -0.33201855 -1.711042 -1.5028254 0.11534622 0.92857105 -0.87488735 0.079472214 1.4661279 -0.10167332 -0.8334134 1.8295871 2.2547061 1.9328893 -1.187443 0.024029717 -2.8765025 -2.2717433 -3.397447 3.1426666 2.7744708 3.757304 0.054338604 -3.5195913 -0.45319706 -0.70473135 0.68802 -2.3297017 0.022017222 0.6959418 4.1067295 0.028189361 -0.8822648 -3.671301 -1.231302 1.3427695 0.228764 2.1709807 0.90922976 -0.13263269 -4.7028775 -0.27241182 1.6074998 -3.0431814 -4.499206 -2.6720061 2.2032454 -0.33197266 -1.8288059 -1.3933789 0.5714502 -0.7877643 -2.1258535 -3.0954564 -1.9189072 0.05817602 4.465992 -2.230111 1.6694547 -0.68897516 1.1533923 2.83058 1.9015181 -0.4552113 -4.087937 -1.7063901 3.4314644 -2.957924 2.6240356 4.9323688 -1.728815 0.1253641 1.9906077 0.9992714 -5.062273 -0.2925159 4.68618 2.675408 -1.5564238 -2.9136617 3.8508036 1.3136777 -2.058847 -0.65165 -0.0743908 3.2245884 6.7097063 -4.5813894 -0.25888574 0.73362553 -2.3530855 1.2221979 3.6338768 -1.6147891 -7.521272 0.8533988 -0.61151326 1.5619084 4.3402233 0.8138998 -0.33548698 -3.3222418 -1.9762415 0.5423235 -0.16410792 -2.9342694 3.0535026 -3.0182285 6.874861 1.8273383 -1.7119223 -1.7463838 -0.8753445 1.5708158 3.1774943 -0.6235869 1.0238372 -1.0782753 3.3999794 1.2993094 -2.489493 -0.6898092 3.5599496 -1.5844486 -5.588351 -0.5876843 1.8878148 -1.1093656 -3.4365547 1.5936238 0.1298348 1.7799047 4.015365 1.4729713 0.8692934 -0.6604926 -4.5180464 0.5141021 3.1926196 -0.0644609 -1.1234784 -1.705448 -0.7183425 -3.6947773 2.20401 2.4127715 -0.06585867 -0.9696302 0.41162372 -0.5476956 3.5636773 1.7740365 0.10314867 1.9666605 -0.4947024 0.4244852 2.2426255 0.48301512 -2.9517336 1.5977452 0.5179994 -1.7902075 1.6724825 -2.693194 -2.9230862 -0.10772989 -5.41788 -1.0223987 2.6103015 -0.06769373 -1.3430442 -1.0890803 2.2400017 5.144004 -0.08209458 -1.1328927 -0.91791373 -0.6334473 -0.60346013 0.13645868 -0.4099386 -1.4832091 1.332172 -2.0621734 -2.0217366 -0.44337976 2.3524048 -1.5646882 -0.09474988 0.7249636 -1.8751144 1.5868487 2.2622662 4.5286736 0.3380202 2.0780706 -2.7321212 -0.22029881 1.8559457 -3.634835 0.9459424 -1.7389371 0.44699368 -2.9118712 -1.7434918 1.2006724 -3.4229765 0.5668978 0.45123172 0.8111251 2.403006 0.9030004 1.6933126 -0.77666324 -0.050639436 5.799612 5.6403513 -1.0528857 2.5346038 1.5511231 -0.04943365 -0.33797568 -4.361663 -3.4799087 -2.8901205 2.5666268 4.351636 -2.600964 1.6378809 0.11007853 3.6458037 0.54954934 3.0507848 0.37969545 4.076883 -2.5060105 -0.069319144 -3.5080657 0.3510758 -1.2240915 3.1581922 1.5259825	3,4-dihydroxymandelate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is a conjugate base of a 3,4-dihydroxymandelic acid.
104954	-2.0402906 5.6731353 -1.9246647 -3.6310937 2.3831055 -4.725324 -7.5729046 4.28741 -3.047553 2.5880826 5.2618856 -6.7233696 0.10972052 9.292581 4.067457 -3.1542528 1.647001 0.29916102 -7.972189 4.389258 -5.1194763 0.0011152029 -1.6526371 -4.030263 -1.2884058 -0.6713207 -0.42604917 4.3804827 -1.801454 -4.4701858 -0.14533381 0.5792558 2.7626357 3.5791776 0.98921496 3.3540442 2.9760954 1.1162378 1.245185 -1.2371396 -1.8166221 2.622508 -0.2642239 -1.9120814 -3.3065283 -0.92462534 7.3220305 -3.0986931 1.071374 1.9825982 5.299175 -0.88720757 2.4743211 2.7186542 -1.996013 -1.2196015 -1.3465656 -3.815336 -6.3651633 -2.0080392 -0.00878983 -0.5017978 1.2214388 1.1943334 -1.3923373 1.1675754 -2.1686082 1.1031992 -2.302299 2.9203813 -0.23151314 1.258169 -3.8912818 -0.15278032 -2.5758867 0.41598487 -4.073025 5.034693 4.6565614 5.7812605 1.5539439 -2.8069792 1.4496456 1.9933946 -2.4870808 -0.29014152 1.8384469 -2.0269709 5.900902 -3.1664932 -3.3189836 -6.878153 0.61656773 -0.4875725 1.1227387 1.6861364 -0.69000584 0.028178789 -4.426633 1.24666 -2.7052617 -2.7414808 -3.7328844 -1.0857313 3.3974214 -0.2176551 1.2644279 -2.6652133 -0.026181422 2.785608 -3.0550678 -3.0098908 -3.7491846 -4.180112 6.5013084 -4.6658487 3.5310209 2.8335538 2.7426443 5.6471868 2.6486688 -2.0161335 -5.3989773 0.1552034 7.515603 -3.866617 6.620125 4.3242283 -0.2540313 1.125643 3.9532146 1.2638031 -7.176123 2.1758885 7.072041 2.4700491 -2.28822 -5.9486103 2.4957492 5.9798565 -1.206764 -0.97253966 0.2668641 4.8651347 8.376962 -4.8614836 -2.2900274 2.373221 -7.0908637 1.0726309 9.298766 -3.878148 -11.553975 1.6336609 -3.2822604 -1.5213208 2.4818044 1.0701392 2.068106 -7.7296414 -0.7707701 -0.89484775 -6.411131 -2.1485918 5.3014035 -4.7755694 8.842051 2.8645709 -0.96070164 -2.5868993 -0.96512526 -2.5560095 7.871113 -1.9429595 3.8331645 -3.2562249 2.8645775 -0.18426561 -3.4977653 -0.06211129 6.2471085 -1.3921899 -2.1279392 -1.9405744 5.5395503 -1.1200147 -5.373495 3.6202292 -2.339752 -0.2539 9.275175 -2.4217243 -1.4805706 -2.797065 -4.29818 -2.0909784 -0.83626807 -1.9538738 -0.26457527 -1.1321329 4.9187927 -7.257144 0.73407984 1.4330237 -0.5607114 3.6204593 0.79397506 -1.8606695 7.7127204 3.0456839 -0.6019443 7.942175 2.8482862 6.3760104 4.1884046 3.522882 -0.8300969 4.535502 -2.9178717 -2.882027 2.1934066 -11.5008335 -5.4994874 -3.8739903 -6.1065974 1.0112758 6.974535 -5.152135 1.782809 -4.1574645 -1.6236986 7.1066008 1.1616651 -2.6946435 -1.5878315 0.56859285 -2.2377143 0.32888946 2.5935533 0.46196505 0.78572893 -6.8344703 -4.71001 -0.3439692 0.68533766 -1.1095135 4.352947 -0.08462376 -3.4161806 2.0165143 2.047132 5.055555 6.2766476 -0.55434465 -4.3817554 0.75297225 3.8842404 -4.680347 0.766949 -6.2806163 -1.2459375 -2.7600598 -7.191936 4.6042404 -6.232921 -0.13959795 -2.7984047 1.8347067 0.96403503 4.92375 2.8434494 -1.1343148 2.2283092 7.4895163 10.23186 -4.8001513 4.368987 3.5595813 -0.7444571 -0.97994775 -4.1441083 -5.0737433 -2.9595113 6.31968 3.412531 -2.2773774 3.551697 -0.9525908 2.1202028 -2.008717 2.0048413 0.7736541 5.352372 -3.7384405 1.5208001 -3.6346972 0.07492638 2.8905945 -0.094685934 2.2050753	N-hydroxy-PhIP is an imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, hydoxyamino, and phenyl groups, respectively. The active metabolite of the dietary carcinogen PhIP. It has a role as a carcinogenic agent, a mutagen, a genotoxin, a human xenobiotic metabolite, a mouse metabolite, a rat metabolite and a neurotoxin. It is an imidazopyridine and a hydroxylamine. It derives from a PhIP.
53356312	-4.478631 3.4370606 -1.105196 -0.94654155 -2.378963 -10.010199 -9.596758 -4.766897 1.4734273 4.0820637 12.182713 -10.836449 -0.35651207 19.687315 9.235355 3.6390617 7.316114 -1.005495 -17.505838 11.76014 -2.3444211 -5.1889625 -0.5917406 -7.153375 -5.924378 0.5350245 -3.4267864 15.772113 0.025253307 -0.44433075 8.804267 -2.6631944 6.935425 8.632332 4.649761 2.4251995 -1.2380325 4.0227737 -1.7303486 -6.0619197 -3.8061376 7.1032515 -3.281577 -7.9282947 7.5773296 -13.511105 9.710468 -9.632082 3.2934594 10.436268 7.923127 -8.131651 6.7571516 3.781569 3.6202714 4.23779 -6.163954 -0.44625527 -6.492193 -3.3237858 -4.8122582 -5.467063 -7.301079 10.657142 2.3983047 -10.124405 4.858881 2.0444717 3.761178 1.6483369 0.55758643 -0.14112672 -0.45500267 3.7938437 -0.18140315 -4.776002 -14.032664 16.169596 10.197733 7.90994 -2.9089665 -6.4076915 -1.6460903 -1.0782131 2.5262394 -4.2936807 -4.605752 -7.347487 17.658403 -5.0692225 -3.5760155 -5.98032 2.2696064 -0.19640313 0.97873753 4.1901326 4.109572 -0.09220739 0.8684617 -2.7160337 2.758343 -12.803671 -10.458637 -4.0245876 7.5171833 6.4955525 -0.98243123 -13.153621 3.2038333 3.852944 -5.865257 -1.4650729 -4.48674 -0.786611 13.605327 -4.895544 -0.38586295 -0.061725996 4.011379 3.4780076 8.015478 2.0489924 -4.0743985 -2.0116336 11.955018 -16.408138 11.19048 6.9197817 -10.948088 5.1276593 0.90259826 1.2721257 -12.521851 3.7718253 13.081203 7.466132 2.5519717 -0.67871493 5.8295183 11.144561 -5.8606186 -1.4824833 -3.95136 3.5150707 9.969265 -10.77469 -2.112745 2.7098017 -8.764956 3.9183736 6.9576874 -1.8743492 -15.555867 4.3149767 -2.1120436 7.4853706 10.929165 0.714401 4.9059806 -10.030602 -11.914535 -0.6108323 -2.972216 -3.6509147 10.489949 -4.8573375 13.396709 10.595645 -6.1832647 -5.1839395 3.7985106 4.045383 7.128905 -3.4221873 3.0752742 -2.712712 5.187296 7.327372 -6.58267 2.5782313 0.7069512 1.8139641 -10.847987 -5.637822 6.980917 -3.9675527 -2.9884923 0.25346515 2.5102334 2.3911812 0.52678716 -3.15338 4.0612803 0.81144106 -4.588856 1.0269651 3.4277015 -5.771921 1.9137062 -0.8792055 5.4438562 -2.626195 5.5640607 7.830906 4.3230586 -0.042735748 -3.8715863 -0.43935913 3.194911 5.334415 -3.9812908 1.5379258 -2.2067645 -5.807071 2.5760396 4.0881014 3.0478392 6.326573 -0.015037715 -3.2276294 8.038946 -11.9965515 -6.9751143 2.3335073 -6.4741645 -5.898391 6.724686 -1.9375614 -0.6134198 -4.920694 5.2746263 10.764147 0.8975289 -1.8179998 -1.195935 2.4422224 -3.9371455 2.8853695 -3.2162583 -2.969113 -0.40213528 -5.9764805 -3.6287842 -0.5892845 3.362795 -0.42756692 4.000546 -0.9185291 -1.9460008 -0.9856503 -1.266615 6.0824986 7.183425 1.693907 -4.1969967 0.54319084 1.1855181 -10.162092 -0.10463999 -2.3640623 -5.430314 -6.23831 -4.4564133 4.2173004 -7.444014 -1.3624277 -4.6329665 1.2998213 -0.26831642 6.2865286 2.4877164 -7.498172 1.4876317 8.337223 15.257822 -2.8127747 7.331487 4.643418 4.400108 1.1155945 -13.804074 -7.956794 -10.901535 10.047392 9.4114275 -8.6291065 2.5411358 -3.0443544 9.283317 -0.5515275 -0.0743193 -0.26866338 14.22142 -5.527523 4.4909186 -7.868767 -1.6746597 -5.154958 2.1027236 9.064128	(-)-(7R,7'R,8S,8'S)-4'-hydroxy-3,3',4,5,5'-pentamethoxy-7,9':7',9-diepoxylignane is a lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 3,4,5-trimethoxyphenyl and a 4-hydroxy-3,5-dimethoxyphenyl group at positions 4 and 1 respectively. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of methoxybenzenes, a member of phenols and a furofuran.
4306515	-3.935864 6.4964366 -3.6713605 -1.9374917 3.439032 -6.3364224 -13.27529 0.831625 -5.1946855 2.7776155 9.140354 -7.1345177 -0.040158644 12.889136 1.1682844 0.4690794 4.80121 -0.08976741 -12.672249 7.181348 -9.628582 0.9153844 3.2293143 -7.6125574 -2.2953255 -1.7125762 -1.170155 7.6707087 -0.68160033 -2.751481 -2.4201815 1.6802977 5.991558 6.8223915 -2.979693 5.781306 9.005955 0.63112503 -0.65567964 -2.0909033 -3.815642 1.3021322 1.6280351 -5.3585443 -4.261007 -5.6802783 11.182424 -8.30485 0.77748966 0.4640707 7.6892085 4.1725407 6.1270432 0.67601347 -2.9510098 2.5047708 -3.2637422 -8.460928 -7.1057305 -2.1106737 1.0903838 0.4147815 -0.94456637 1.437818 0.3688997 1.0383731 0.877691 0.14594862 0.3341891 5.156704 -0.21702366 4.050962 1.4136338 1.9904947 -3.849046 -2.057981 -1.9430404 6.3552856 11.042004 5.196562 6.98255 -4.437055 1.737679 -1.7958666 0.14272651 -3.3379903 1.8241866 -0.11851446 12.3365 -2.2953105 -6.5724173 -12.842377 2.4126246 0.45571768 2.0190675 3.1376684 1.6469398 -0.344553 -7.1633296 3.56568 -0.55626976 -3.7557628 -3.282584 -2.501105 1.1436443 4.5799184 0.33447415 -1.3106012 1.275124 5.635151 -4.5702095 -5.2167873 -3.3177247 -5.2819815 4.1180663 -4.7790914 0.16726226 2.4122012 0.2268926 3.376608 3.6969328 -5.9047685 -6.7055244 -2.1838102 5.7969055 -6.2126746 7.793792 7.8165464 0.64302266 3.9362147 6.0550666 -1.8754094 -12.175027 4.5542107 8.911952 6.3907676 -1.9453399 -5.091448 0.8380982 4.000005 -1.3079947 1.6077096 2.798691 5.8758082 11.920661 -12.121941 -4.5748787 5.0779333 -7.8425884 2.9305813 8.964644 -8.628094 -9.681411 4.6284804 -3.2178698 -1.2275596 4.7289004 2.825557 -0.57451975 -6.8592215 1.2848964 -2.360103 -6.2294683 -1.334759 3.6678965 -5.484926 14.277408 2.876339 -3.685495 -4.1434917 -1.5321208 -2.6670132 11.258062 -1.969184 8.792919 -7.532414 7.247076 -1.6141126 -5.636095 3.2727137 11.585169 1.5141239 -3.8526192 -3.9812098 8.025712 0.12833026 -10.375134 4.183405 0.008444879 1.6108208 13.477494 -1.8056489 -0.62870497 -6.9279885 -4.6076846 -2.7715828 2.4501963 -3.7024236 -2.4462256 1.8493679 5.20856 -7.9986906 1.6060677 1.0973834 0.557537 3.926776 -3.604782 -3.78808 9.111445 3.422834 -3.7746077 8.955391 3.6782136 6.1898637 8.093965 4.6804395 -3.9676785 6.2794623 -5.9366684 -3.5162494 6.9350348 -14.02796 -9.282798 -7.3761916 -8.046824 -0.2961995 7.4918866 -5.049697 4.137582 -3.9174883 4.948622 15.305209 3.846822 -4.1080565 -2.4334705 2.5062256 -3.7432718 3.8589602 2.2352476 0.030200597 0.8451997 -6.1857924 -3.9184332 5.3440824 -1.8304901 -2.2832396 8.173919 2.5936117 -8.407402 2.162966 1.6846805 10.001173 11.069419 -2.2890255 -9.900982 0.015866816 3.5128498 -5.358672 1.1116729 -7.6489596 -2.3181896 0.20958498 -7.1404133 4.92773 -9.397073 -3.8362517 -2.5568933 0.50125337 0.6039234 5.302162 4.601772 -3.2143362 2.6739519 8.396334 17.130808 -7.737011 4.271326 5.6055713 -1.4649439 -1.7741942 -11.221524 -6.917892 -9.903705 9.232942 4.0960913 -1.3762698 2.5848978 -5.601652 2.5685725 0.69973713 3.2025816 4.540538 8.890386 -6.0238466 4.9117723 -6.089127 0.2680586 7.6554656 1.9481515 5.2396708	SC560 is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-methoxyphenyl, trifluoromethyl and 4-chlorophenyl groups, respectively. Unlike many members of the diaryl heterocycle class of cyclooxygenase (COX) inhibitors, SC-560 is selective for COX-1. It has a role as a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug, an apoptosis inducer, an antineoplastic agent and an angiogenesis modulating agent. It is a member of pyrazoles, an organofluorine compound, an aromatic ether and a member of monochlorobenzenes.
135566224	0.60362446 18.66876 -4.384044 8.417076 3.3388464 -20.43173 0.21024865 7.565928 10.962387 6.746154 6.713512 -15.154147 -4.244599 16.558886 0.120427445 -5.9377017 2.4674115 0.0030523837 -28.293102 14.432512 -12.737812 -9.059695 -16.09169 -3.8563578 -12.483312 4.0048475 -4.7914677 4.8172383 -0.74059516 -10.461743 -0.36181358 -0.75538194 7.1840353 14.169153 18.71512 2.2349997 0.35933888 7.2922225 1.3959033 -5.9359655 -3.216851 6.2684646 -10.989596 -6.649475 -11.539237 -0.07877281 4.3168454 3.2890873 -0.85412174 5.6364202 14.336929 -5.696649 7.476117 10.424512 13.233135 -5.2485647 -2.343817 -4.3681297 -11.424216 -6.017297 6.6604733 -2.1699522 6.06074 9.46778 -7.831847 0.3504839 4.0032573 12.800369 0.80533016 -2.6656632 3.9322715 5.2291265 -21.42533 -0.36043203 1.7724358 -2.5848587 -16.028854 14.249009 9.950712 8.352296 -1.2296786 -14.298505 -0.9405316 8.956305 -3.3003523 -0.8643707 16.360699 8.191009 9.413943 -8.502296 -3.8093777 -5.322345 4.835288 1.5054183 -11.457001 5.2454443 14.494052 -5.239866 4.5203943 -1.9717348 7.470581 0.65358907 -19.336004 -0.17713238 10.080661 -2.9325938 11.690246 2.166105 2.9847093 14.096935 -10.679677 -2.9513626 -6.060986 -4.982337 20.230667 -1.9215736 0.45627302 -5.848342 13.130111 9.4779005 15.826249 -4.778608 -27.953249 -4.166538 12.657095 -15.197774 26.44723 8.338324 -3.0916114 20.915375 8.257571 0.7517578 -18.23055 13.526391 31.402935 -0.0066974163 15.437711 1.4234697 17.167427 17.057747 0.04636714 -6.2539496 4.5884566 11.123088 25.467571 -1.9852018 -6.6876073 23.714058 -15.956178 3.3076885 15.018129 1.5396516 -33.660156 -0.8551154 -5.23482 4.459149 26.746782 12.844082 13.958035 -12.578744 -6.7438507 -1.7090371 -26.475285 -2.335577 9.738772 -11.847719 30.90719 11.509956 -10.547715 -5.2446427 5.180602 2.4682648 14.162807 -9.510222 2.4279187 -3.9084635 19.220585 7.3753376 9.34256 9.606089 -6.9295554 -0.58815217 -3.9708874 -9.375589 12.709998 -10.091724 -0.8657964 -2.3283672 10.483146 -10.108661 17.174316 9.384525 2.0560443 0.098673105 -8.454609 11.699446 6.3524966 -5.331421 -4.9112215 -0.68726337 -3.409304 -13.726827 11.836996 16.919645 9.690228 5.55205 2.6115563 -11.047096 8.352028 9.655709 4.101217 10.755343 2.3775935 8.007601 5.3424473 10.557226 2.6207473 8.982485 4.541262 -5.5648637 -3.0994608 -28.019659 -4.5016284 4.6839294 -16.261559 -15.6564665 -6.8223696 -10.550917 5.9699965 -6.376118 1.8030498 12.143084 1.3045442 2.3315082 -2.2797663 -0.04892072 15.79276 -2.6331863 -1.5054963 -5.252037 6.6368823 -12.298061 -7.824638 -2.4092395 5.108958 -6.818935 5.0017605 -7.8119006 -0.48724928 -1.7781179 12.721353 7.716297 2.6962466 11.001483 4.209424 14.743486 0.85610265 -21.896704 -6.0674596 -0.7566296 -4.7759414 -5.853657 -7.7089424 2.5499606 -0.88169944 -4.5887027 6.492608 2.4457195 6.54094 2.1916761 2.2857118 8.902636 8.469673 -5.229053 17.824394 6.9598656 8.898428 -8.014058 1.9283494 0.6659794 3.1459594 -13.421268 -9.249802 2.9141135 13.083685 -15.731664 -4.611446 -5.118477 7.040454 -3.8088877 2.867968 -12.313954 20.425406 -9.144791 3.1688778 -13.5250845 -5.290411 1.7778648 4.099026 4.9757485	Mo(V)-molybdopterin cytosine dinucleotide is molybdopterin cytosine dinucleotide with coordinated molybdenum. It is a molybdopterin cytosine dinucleotide and a molybdenum coordination entity. It is a conjugate acid of a Mo(V)-molybdopterin cytosine dinucleotide(2-).
9834298	-0.045279644 0.9662852 -0.0011939704 -2.856605 0.20132984 -4.554007 1.1058569 2.9511397 -2.4896688 2.4750664 0.59622175 -5.0110154 0.43155387 -1.1231108 -1.0938148 -2.708217 -0.32059804 0.6518472 -3.3943312 2.5587082 -3.9976401 -2.1249778 -3.3300142 -6.0750604 -1.3719164 4.0764647 1.2498933 3.4507518 -2.2932422 -3.1377888 -1.6455755 -1.5233305 0.4402902 4.3761935 2.7219973 2.1547756 -1.8727608 5.810398 -1.2435198 4.6877728 -1.474452 -2.6123693 -1.3036832 -0.03970085 -5.4461894 0.47276834 -1.465871 2.3360202 -1.8448657 2.8440738 1.4147083 1.1908728 1.0170794 3.3012183 2.52247 -1.6330723 0.7280843 0.08119945 0.28398436 -1.5807793 -0.2338599 -3.8209302 3.2338696 4.7053614 -0.7760915 1.3589423 0.22803324 -0.12548697 1.4446001 -0.7914059 1.0273634 2.2370305 -4.100046 0.8326912 -1.4912853 -1.1025946 -1.649373 0.6501546 0.071695514 1.0459491 -2.7159524 -1.6942856 -1.3372922 3.372444 1.7085359 -1.3948108 1.3716338 3.011572 2.752337 0.08892381 -0.3690389 2.9207768 0.38714576 0.9634119 -0.42839363 0.17035304 -0.35228148 -1.5269974 0.92804885 2.1071892 2.4945455 2.9940572 -2.0813494 -1.4534289 -3.0386937 0.50146204 0.016606376 1.6756625 0.73672175 4.4360166 -0.5013847 0.82571447 -4.3519416 -0.18226647 -0.52644575 -1.4672794 1.5506744 1.565412 1.400254 4.2459497 3.8980396 1.4176959 -3.202595 0.31965473 -0.6676849 -4.3226414 3.6277413 4.085041 -0.09426807 1.4466747 5.034755 -2.119478 -2.5576532 1.9256499 3.0910144 -1.6722385 0.3787163 0.8734711 8.283364 -0.8966483 -3.6211822 0.5355358 2.482195 3.9384298 4.6396546 -6.299579 -2.437633 3.980039 -3.7371233 2.3617275 0.06622256 -0.013753399 -4.2616024 1.7009122 -1.0856403 0.5714666 4.584177 4.084778 5.7173014 0.016925268 -4.5520663 0.17875327 -2.263471 -3.187406 1.8915049 -1.9982462 3.5366082 2.876358 -1.6569982 1.7116889 0.72508895 2.334506 0.107614025 0.21143517 -1.377039 -1.0177768 7.339248 3.8742006 -4.729411 -5.9455576 2.5848951 -1.746937 -1.2634907 1.5058258 5.022027 1.8437929 -1.3654964 0.0836007 2.6387277 3.5946696 4.5868735 5.6428623 -1.5769303 -1.3846916 -2.6632419 1.6405487 2.235876 3.0478458 2.2772706 -0.30660564 -3.7301524 -0.26653388 3.4346793 3.8123682 -0.28828737 -3.6785836 0.7846663 0.6406234 0.8263617 1.6330506 -0.26722062 0.9333745 0.51570165 -2.7169309 2.8759465 -0.05026725 -3.9180603 -0.81166285 4.3309727 -1.4499164 -0.77890784 2.965771 -2.657011 3.0985036 -8.340519 -0.51642245 -3.7469542 2.6510031 -3.0938344 3.1386802 -0.49274296 -0.018842049 -4.2060065 -2.1178355 1.7765062 0.3029351 4.7013555 -0.047245607 -2.0973125 0.15006231 1.2099552 -0.9161063 -0.30223852 -1.235633 1.6316216 -0.95394856 -0.20220327 -2.029136 -2.9919524 1.5903642 4.2047834 1.4469104 -0.28971073 3.4863026 -0.35823113 0.0007060766 3.1977823 -4.8141303 -1.4070694 -0.56216735 -0.20723188 -3.7670567 0.11211386 -1.6206754 2.1406834 1.0645342 3.3973634 -0.7896774 3.3626902 -2.59113 -2.964332 0.25799802 3.7222254 1.078476 2.2293558 2.8446767 -1.1343465 -1.4723018 -0.92260885 -1.9116015 -2.033984 0.18176118 -1.359743 -2.1851127 4.245712 -0.8939264 -0.2057562 -0.35264942 2.8972888 0.4565236 5.785071 -1.2865986 3.0759459 -1.9185925 -1.5057358 -5.582813 0.29962447 0.2018334 4.8522744 3.2654731	(R)-dihydrolipoic acid is the (R)-enantiomer and bioactive form of dihydrolipoic acid. It is a conjugate acid of a (R)-dihydrolipoate. It is an enantiomer of a (S)-dihydrolipoic acid.
46173417	8.378608 19.44229 7.0432425 -8.41381 6.7431846 -24.373146 -4.299655 16.921246 4.6066885 13.73237 17.609735 -14.588954 -1.4202168 5.8348684 4.9502454 -11.688275 5.292721 -0.4706533 -31.312477 11.563987 -21.930344 -19.923395 -18.18351 -18.009663 -16.338413 8.558332 4.7355266 17.781326 -9.071808 -16.816292 -1.8256891 -4.229559 2.2199407 16.142036 18.587929 9.215092 3.4498816 21.138542 -0.16271403 7.5892067 -14.570871 -1.3627839 -3.2312152 -8.495772 -18.651691 1.7311808 8.112257 -0.32392907 -4.348031 8.214361 23.452475 -0.6880422 14.300915 11.598175 19.078264 -5.9344993 3.682297 -3.0442917 -9.059904 -11.671253 5.5470448 -13.2015 9.15423 14.051268 -2.530857 -0.46640027 7.9060655 1.4075487 6.244527 1.9859668 1.0835865 7.625392 -20.393251 7.573478 -2.46321 1.7615389 -19.465614 7.368822 6.345559 6.2542105 -9.222845 -12.3485565 -1.9486119 8.452814 3.4473255 -2.781514 12.349416 9.457743 16.713387 -9.022052 -3.9110503 0.99348664 6.884442 3.8541746 -8.078951 0.8101104 15.93747 -2.3943996 6.092734 3.8548281 10.245888 8.637202 -11.363622 -2.0519276 -4.961333 -2.935226 0.7715157 -3.2733614 8.182924 23.126467 -18.855196 -4.520534 -13.789151 -2.2830174 15.491131 0.78113323 -2.2184558 0.82554716 14.232391 13.844861 20.993824 -3.177197 -25.351372 -1.8028033 11.936786 -25.106024 29.701872 17.266806 -1.3348662 21.581057 14.703648 -1.1937895 -18.502468 19.721924 25.513086 2.2000532 8.439027 0.02915501 29.00206 15.766714 -1.1372964 -6.091265 3.118974 17.667114 28.000797 -24.628256 -4.7999144 27.20529 -22.148401 3.47121 14.957674 2.147058 -23.341389 1.2366207 -6.129089 5.2292385 18.99419 21.240412 24.579369 -11.145977 -16.009928 3.2626288 -20.752333 -12.359173 10.34685 -12.861059 27.355188 13.10578 -20.027231 0.43538573 7.778845 13.966534 11.357239 -6.405255 1.1151961 -6.800524 25.794012 11.416483 -0.68300897 -8.526102 2.9411511 -0.54727674 -8.633561 -2.7156773 12.972432 1.1355392 -4.4554634 -2.3419058 3.6688843 1.1504799 15.188295 15.083116 2.325768 -2.9331906 -8.456466 4.0675797 3.5612364 -1.8727546 -2.5227408 -2.0378578 -11.559765 -11.44577 11.633411 18.28304 2.4550438 2.858349 3.1652598 -2.0865173 13.136672 14.185133 1.4352684 2.1985075 1.1639537 1.798852 -0.107258536 10.707831 -6.001075 5.452945 14.2227745 -0.3377974 -2.8336823 -5.5290265 -10.611436 8.404696 -19.26563 -9.57162 -4.3550167 0.4928686 -0.7341386 -1.7709497 -0.9978478 13.289878 -7.194518 -8.272445 2.245367 2.2025547 20.273113 -5.2109003 -3.0520713 -4.3640013 8.196526 0.09413452 -1.2788203 -7.1571636 13.267055 -1.722706 3.9199378 -5.827125 -4.2370176 -0.20695533 15.509067 7.9431567 5.139075 -0.46853262 -2.6562653 7.559979 6.49762 -19.359571 -5.4324026 -5.93586 0.050067708 -10.136404 -2.6597662 -4.410738 8.112168 -3.4527361 5.297727 2.8078728 11.055366 -7.337177 -0.8689664 5.929697 16.051254 1.0246582 22.145208 5.9410324 -1.545606 -13.821572 0.8710678 3.1922336 1.2206608 -6.563322 -8.973573 -0.17302927 14.5962925 -7.8101053 0.8114251 -8.572892 8.883667 -4.7863607 19.41099 1.2375674 15.500089 -6.7826743 4.906924 -18.506845 -1.9367301 9.094964 6.8708897 9.349839	3-oxooctanoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxooctanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxooctanoyl-CoA.
23672150	2.0871618 3.7574415 1.0126263 -5.810493 0.27692726 -6.9862304 -5.270454 5.3706884 -5.6267986 6.5456634 8.715695 -9.458625 2.929353 -1.4042541 -0.2052578 -7.326653 -1.2299986 6.9301486 -15.012262 1.4667267 -5.4885626 -2.7038534 -0.25862363 -14.648338 -3.8467898 6.6627927 -0.48416328 11.184972 -9.547146 -7.5869384 -0.8094107 -5.958114 -2.381076 9.0682535 9.550453 6.864562 -6.7905226 15.901317 -2.403222 6.178504 -1.6293771 -10.013761 0.19821693 -0.32904294 -12.448259 0.39080518 0.064141765 1.9438012 -4.2296357 6.6447463 9.870254 5.2452536 8.551131 8.846021 2.2900767 -6.202772 -0.2907743 -0.12416959 0.4780092 -5.5307446 -1.3619921 -12.031023 -0.9127059 13.964753 3.9792604 1.9529969 1.162481 -1.8079871 4.293792 -2.842634 2.9575942 -2.3834162 -5.2501535 4.8333387 -4.8042116 -0.18189546 -3.7354448 8.348089 4.579866 5.534233 -5.6023808 -1.9346739 -0.42083633 12.091383 -0.008498654 -2.4061997 0.0013996959 4.6323643 14.498403 -5.780529 2.687641 4.226679 3.7042994 -0.8204372 -0.64039755 -0.027172565 4.50457 -2.6506379 3.9266598 9.446336 3.9493096 5.815798 -6.99177 0.58413863 -9.96769 6.1754475 0.36986336 0.13920295 3.727032 9.967623 -9.349973 5.483816 -8.408726 -5.0006638 1.4179648 2.2018232 -3.0189176 5.3799124 5.591201 13.436958 15.135931 1.9362332 -6.0011945 -3.2119656 6.3967757 -16.563038 10.919677 11.563739 0.08789211 7.8100924 12.347575 -10.182858 -3.1357756 3.5201435 7.30074 -4.2428927 7.4788675 1.4820579 13.953728 0.50108624 -8.551414 1.9932097 2.9093196 3.7876675 14.605371 -14.54861 -8.675949 13.045078 -7.787877 -0.4736196 2.9833417 -4.3094907 -5.867234 1.8608431 -2.7883399 4.782084 4.4179964 10.089621 14.47649 1.5434393 -10.304689 3.9421537 -6.214767 -4.961483 8.023523 -1.2234787 7.071684 10.575359 -5.4526105 6.5149517 5.1071663 10.1238365 0.19122164 -0.11997138 -1.5686294 -0.058692705 17.541794 6.2289963 -13.198871 -13.662204 0.7946129 5.1327095 -5.487025 0.8372318 7.756539 7.37905 -3.7570975 0.7976799 7.710266 9.602111 5.4169106 15.763463 -1.5619003 -0.60923797 -1.0796381 1.2491958 4.082652 7.694322 7.0032167 0.48005503 -7.5916758 -2.8358562 5.988199 4.9401436 2.9698217 -7.143347 0.59827155 -1.147325 2.8527977 1.4597648 -7.0187917 1.3984007 4.8965263 -9.396129 4.002156 -1.9504193 -6.3680677 -2.772422 9.099605 -3.8509548 -4.717208 6.211668 -7.099703 5.5293145 -19.252737 1.3937979 -6.1408 0.41079813 -5.6034493 9.4381695 0.98063004 6.3444233 -4.9832754 -2.654003 1.0919826 0.3306413 12.575403 -0.379038 -7.813932 -2.0939314 -0.41664183 -5.455105 3.0306664 -2.9947112 1.1994572 4.5009604 5.283822 -4.3202753 -6.534927 8.757369 6.1866274 0.42870724 0.5855416 3.7962828 0.2602171 -3.945159 7.962997 -9.22962 -6.369896 -5.2433977 3.158175 -6.2383904 -0.86851716 -4.8794885 5.3084817 -2.2815187 3.5018313 -4.6976876 8.953564 -2.3962593 -4.2461076 -5.6032424 1.5238743 9.922898 4.732519 11.574687 -2.2272363 -1.8143452 8.817874 -7.4120164 -8.640919 -2.8544376 -6.1898847 -0.76124465 13.107965 3.7806346 2.860605 -2.7112372 9.47873 8.494234 13.004104 1.8831506 9.4812155 -2.2590578 4.0687017 -7.392693 3.973052 0.9084727 7.867108 5.550321	Callysponginol sulfate A is an organic sodium salt which is the monosodium salt of callysponginol sulfonic acid A. It is isolated from the marine sponge Callyspongia truncata as a membrane type 1 matrix metalloproteinase (MT1-MMP) inhibitor. It has a role as a metabolite and a matrix metalloproteinase inhibitor. It contains a callysponginol sulfate A(1-).
86289121	2.3054707 5.6965275 2.591214 -1.0451899 -0.36912715 -10.29954 -1.101958 3.1210697 4.352548 4.416709 6.237627 -3.5197399 -3.96144 3.6691544 2.234872 -4.6159587 1.6228144 -1.8699185 -11.891127 4.570519 -6.03059 -8.795372 -7.0226974 -1.3344698 -5.7505927 1.4974561 0.8656615 3.7756484 -3.535566 -3.7082744 -2.155591 -2.3959923 0.1777179 5.212066 6.757729 1.4442048 -1.4494308 6.4710336 -2.4002142 -1.1900717 -5.8263245 1.2317448 1.9300879 -0.7574353 -3.8889034 1.8453853 2.8572147 -0.028350592 -3.8625512 4.0664434 5.747573 -1.5880966 5.693399 2.0497475 4.4181995 2.4450848 -4.274181 2.6348627 -4.5153494 -2.5505085 4.9164586 -3.1529813 0.18920456 4.4393563 -1.9790182 0.19816199 2.5634089 1.7285246 2.109671 -3.2029786 0.0019316226 1.1244848 -4.6700053 1.3571203 0.6812904 -2.1004739 -6.542596 6.0549984 2.1343486 3.7189026 -0.6513622 -4.534257 -3.020944 0.5944021 -1.244915 -1.9559824 4.046166 3.4308262 6.149783 -0.11764479 0.9241421 0.30790317 -2.0320983 0.12147243 -3.2513282 2.6590085 8.432138 -0.0738446 0.13249853 0.9372244 2.6278255 1.2077405 -7.4789333 0.51996416 1.453458 0.18670881 -0.04381427 -2.7127995 2.4060833 3.6163225 -7.6153116 1.1732111 2.868827 -1.5473922 9.471659 -0.3965841 -1.2823269 -1.8416123 2.741369 6.1045833 6.635534 0.24449433 -10.430226 -2.2927427 3.3072815 -8.3032465 7.2986755 4.142558 -0.9906701 5.8790374 1.5420741 1.0881325 -4.903097 6.158003 9.433677 1.0341874 7.99687 -1.892467 7.8976517 5.032714 -2.1870136 0.1158759 0.23279141 1.3936285 9.395013 -4.343126 -3.9809349 8.827837 -3.4402726 -0.14104828 4.738538 1.2223306 -5.0483794 -2.2242334 0.814824 3.4963334 7.3284616 4.658386 6.64505 -1.2097859 -4.8956246 1.540377 -6.045289 -1.135164 1.622227 -3.508165 11.124323 1.6207255 -8.323291 -0.3900595 5.708332 6.136374 4.115995 -2.5905375 -2.8024127 0.32371318 8.109897 5.9128237 1.9929749 -1.2935319 -4.755966 3.421504 -6.3305106 -0.39833766 0.7006319 0.5291529 1.9085633 -0.5807569 2.3493953 -0.055075217 4.201501 7.008064 1.7799586 2.2794948 -1.2379454 0.64184296 5.40921 0.20386794 -2.2342916 -0.044169992 -3.5564425 -3.8214579 5.3139734 8.412081 4.116843 1.9096533 0.75126994 1.8849412 4.2024436 7.312504 -1.0788925 -1.717044 -4.1094456 -2.5916538 -1.2684608 0.22105348 0.20944633 1.0395908 3.797772 -0.14764619 -2.7137625 -3.4348435 -2.330389 4.690133 -2.1178207 -7.2991343 -2.1649058 1.3842547 1.6236544 1.2670527 0.10328403 3.507548 0.7956776 3.4034107 -0.7667106 -1.6423125 5.5502076 -1.1326345 -4.9754095 -3.5722344 0.64257914 -1.0497968 -2.9903762 -1.4297359 4.2631006 0.48115978 1.0132197 -1.0709027 -0.25305986 -1.8924004 1.5903013 1.2806408 -0.77682245 1.9612073 0.099023744 2.4557574 -1.0714837 -5.395806 -1.3843644 1.1125369 -0.81809527 -1.8234313 3.2408147 0.69171566 2.594445 -3.838478 1.0515864 0.6755978 2.331598 -0.6467836 1.8941511 0.47600242 1.6349924 1.697224 9.275101 6.3082137 1.7034752 -4.529587 2.176358 1.9018122 0.34739637 -4.609356 -4.1737456 1.3471153 6.7578115 -6.328291 -0.66786796 -2.3823552 6.007982 2.9439447 6.855662 -3.0682137 9.549609 -1.6793582 0.55155134 -6.1454973 -2.2670903 0.95927876 6.672873 4.1362906	6-deoxy-6-sulfo-D-fructofuranose 1-phosphate(3-) is an organophosphate oxoanion that is the trianion of 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate; major species at pH 7.3. It is an organosulfonate oxoanion and an organophosphate oxoanion. It is a conjugate base of a 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate.
131801221	-0.3189839 1.595159 -0.5068873 -1.8504592 -0.07071824 -1.7102705 -4.3453507 1.1025025 -1.8686959 2.56983 6.2701635 -4.667811 0.530807 6.7679687 2.423206 -1.7608826 3.1813948 0.7037983 -6.3210998 3.1899996 -1.8473585 -2.4791129 -3.212271 -3.0890348 -1.8049525 -0.017386034 -2.9010973 7.002441 -1.329143 -3.8782992 2.2262108 -1.2420268 0.5591844 3.253886 2.826899 0.9915254 0.10427063 4.292436 -0.77258956 -2.7972977 -3.1179593 1.3712149 3.7675035 -3.8630664 -1.4181764 -3.4585607 4.332693 -2.758103 -0.55495167 2.6722739 4.21338 -3.2560759 3.461053 1.2809108 -0.59269017 1.8851793 -2.61747 -0.6477748 -3.7918377 -0.32687357 -0.17335235 -1.6125602 -2.0153666 6.996359 0.052810885 -0.39992073 0.49700192 -0.67923355 0.54060686 0.85315716 -2.667525 -0.90426487 -1.928883 1.5920755 -0.2203675 0.031648308 -2.3251867 6.8976583 3.169898 4.707942 -0.55599266 -1.4955816 1.1234233 2.1471205 -0.6984749 -2.2568288 1.8539929 -3.0068696 7.178097 -2.2104034 -0.5137751 -2.0807064 -0.6293489 -1.3668901 -0.10220383 1.5811796 0.35326135 0.8620746 -1.7973137 -0.1166524 0.6262233 -4.0835996 -3.4641616 -1.1598718 2.3705487 3.7383323 1.2602956 -6.0459194 -0.019374084 4.4345746 -3.2352493 -0.9732827 -3.277535 -2.8084686 5.413311 -1.7642713 2.0176296 -0.3810341 1.2777183 4.0023427 0.9104028 1.2144761 -2.666409 0.9230743 4.7955213 -7.8441386 4.3455496 3.359289 -0.28929907 2.9784462 2.3619342 -0.7519027 -5.300503 2.2027547 4.6019664 3.1057909 1.161128 -0.23882538 3.8081808 2.8107052 -2.0665898 1.2758121 0.6679642 0.9179817 4.084516 -4.038689 -2.1817057 3.201915 -5.053853 0.88313985 3.1195135 -2.4397702 -5.8478155 1.2532601 -0.80492204 1.1176955 1.9906917 1.167396 3.7292147 -4.144135 -2.331279 -0.24395357 -2.6474211 -1.7543736 2.24709 -0.9613351 7.8749866 4.7329044 -3.216757 -1.0095825 2.836573 2.3703582 1.6295991 -0.26939604 0.1293626 -3.2230005 1.8290596 0.13246725 -5.1008763 -0.6656908 1.3787605 1.2024846 -3.733511 -1.3007106 2.2377567 0.30099395 -4.159027 2.5142374 -0.068186276 0.26327273 4.1564293 -0.735384 -1.1232455 -0.41670007 0.36345378 -1.1428154 1.9794719 -0.5249649 1.1267616 1.1565461 0.6121659 -2.6807039 1.9857498 2.9894824 1.4263119 0.18239334 0.7201276 0.6057416 1.8958311 2.4424572 -1.7009109 2.142823 0.99559385 -3.2715008 2.620423 1.5457178 -1.1110605 2.508802 -0.14838645 0.7713654 3.8099706 -6.512029 -4.0686903 -0.95539504 -3.536462 -1.4597216 2.3953457 -1.3757471 1.0273277 -0.13546103 0.9207634 4.249911 1.2860571 -1.5852786 -0.44252554 1.2255977 -0.8659069 0.26544836 -1.4858593 -1.3845936 0.71311736 -2.299165 -2.3517618 0.27626973 -2.3634841 -2.1065972 1.9553177 0.6217087 -4.233265 -0.24414729 1.0874307 2.7352843 4.0232406 1.0502372 -1.9777277 1.1002498 2.1513834 -4.016624 0.01569477 -3.8459623 -2.0713701 -1.0783858 -4.4375377 0.94089067 -2.5907698 -1.7698892 -1.5418015 0.36986226 2.8585272 2.0005066 0.4690531 -3.1911588 0.47853374 5.2428417 8.135245 -3.3035824 1.1825902 4.55365 -0.8992991 -1.2480137 -6.667862 -6.4179044 -5.174885 4.8116283 2.632402 -2.7991414 0.5324086 -0.7349803 5.130993 1.2524315 3.134144 0.026223619 7.6585693 -1.2097642 1.0384637 -5.521897 0.3377692 0.7110143 1.8414093 4.4637537	1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine(1+) is an ammonium ion obtained by protonation of the amino group of 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. The major species at pH 7.3. It is a conjugate acid of a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine.
90659863	4.5457926 20.661182 3.734065 -5.070524 6.4335966 -24.973272 -2.2202842 13.591188 5.7969275 12.832803 14.161644 -13.801436 -1.2278852 10.075565 6.6789885 -7.0679703 7.6975126 -2.516084 -34.28747 16.191738 -20.086899 -18.155354 -19.640848 -15.493887 -16.628359 6.797251 4.239863 18.174269 -6.6592464 -14.750222 -0.61394286 0.16060835 3.2631042 17.13408 19.441578 7.296645 2.9488556 17.935305 1.1158562 2.4684777 -12.476448 2.486537 -4.95925 -6.6635847 -19.11872 -0.7325595 8.4599695 -0.1623543 -2.2210467 10.532698 19.88004 -1.064738 11.571783 10.8253565 18.935299 -4.0506845 3.296547 0.12160769 -8.555528 -13.578085 4.246018 -12.307652 12.743252 17.105898 -7.318643 -0.8413245 6.226985 2.3265307 3.697177 4.678523 0.63619924 9.128435 -21.343489 8.55427 -0.9534497 2.8255143 -18.618801 8.447609 5.060162 7.011685 -9.054732 -8.927054 -1.1887317 9.415251 2.4106288 -3.9680088 11.797903 6.166239 15.536495 -9.449928 -5.705576 -2.8341913 6.604108 4.7908244 -5.969308 0.044238508 13.929382 -3.0577953 5.1946554 2.2074358 10.183216 8.817593 -11.072767 -2.339369 0.39122096 -3.8064036 0.8721864 1.0039403 6.1132474 21.765936 -17.564964 -5.6559196 -12.122778 -2.3469145 12.941587 -3.465804 -2.8918073 2.2319376 13.108236 12.684194 15.016775 -0.67947423 -24.955719 -0.6172023 10.616542 -19.888388 29.194242 14.809666 -5.042441 20.145178 12.784834 1.9711803 -18.320654 20.201584 26.346605 -0.13285598 6.2714076 0.16274351 27.046288 16.668724 -1.2767484 -5.53216 4.2924485 17.161469 28.063992 -21.861189 -6.7330017 25.799911 -23.440306 4.664208 15.942915 0.24650735 -24.163267 4.6429877 -7.511566 5.566463 19.38062 20.516245 23.008018 -13.107882 -14.55478 0.93076426 -21.904663 -9.53988 7.6051702 -11.953467 31.802202 11.773731 -15.309794 -2.6775796 5.560949 11.757524 13.054749 -6.2827435 1.567189 -6.1938496 24.814684 10.003625 -1.6711905 -4.169347 1.7481093 -3.7255232 -6.8132234 -1.6637543 15.295979 1.8939682 -2.906956 -4.609138 3.429538 -1.7033114 16.944845 11.342761 4.0666733 -6.0131693 -4.6781793 8.081621 2.6555731 -4.2310266 -2.1873744 -3.007641 -7.3209577 -10.693448 12.806044 16.30444 2.6577592 3.9529557 2.2292588 -3.7663684 12.765934 13.101469 5.725765 4.9400306 0.14574245 5.1802797 1.9161096 13.797714 -6.5180535 9.683053 12.192782 -0.7557247 -3.298206 -9.44501 -6.9965873 8.437909 -16.630816 -10.222999 -5.5636663 2.1200624 1.6254122 -1.7440984 0.8064387 13.397325 -7.2300386 -5.0941887 -0.35947862 1.9132112 16.67826 -3.4465837 -3.4272754 -5.5131207 6.6900067 0.5552907 -1.0733572 -5.4958377 12.198001 -2.942957 1.4081317 -9.678351 -4.4843216 -2.379772 14.4393015 8.571447 5.7828894 1.6409672 -2.9150448 8.549703 4.9508185 -20.873371 -4.8851633 -1.9050686 -2.908483 -9.289984 -5.821272 -2.9043074 5.8746758 -3.2940788 10.274345 3.1829407 10.002888 -6.3674016 0.53419626 5.870927 12.956492 -1.6517986 23.720106 4.3571086 -3.2967482 -13.496848 -0.87749326 1.2115809 1.6217003 -6.6453257 -7.8800664 2.3692317 12.857443 -10.316905 -0.17580497 -5.5732327 8.987735 -5.8624244 15.038126 -5.0296903 15.339494 -7.789342 2.044819 -18.321356 -3.3568027 8.800352 7.340587 6.6034274	3-hydroxy-3-(methylthio)propanoyl-CoA is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(methylthio)propanoic acid. It is a conjugate acid of a 3-hydroxy-3-(methylthio)propanoyl-CoA(4-).
5200198	6.0095167 4.6080136 -2.9380372 -4.348853 -4.370313 -10.10541 -7.359583 0.26873744 1.6179646 10.268565 8.285402 -9.603135 -2.6214314 12.345684 3.8225744 -0.9811168 6.301374 -4.283804 -10.61233 8.243158 -12.602086 -9.116022 -10.419602 -4.157835 -10.590428 2.103112 1.0654203 18.856117 -4.5924125 -6.012453 0.57469034 1.4181625 -4.1945934 8.186717 12.694423 1.53351 -4.066156 5.773489 -9.108465 0.05952564 -4.624527 0.7673142 12.519453 1.3317575 -3.9749398 -4.8865886 6.1292057 -3.1867187 -2.9978027 8.820545 7.2410398 -3.5843124 8.763284 -0.02867572 2.3363688 6.0736046 0.93720275 6.3219643 -3.0239172 -1.7151504 6.2952456 -10.118659 -2.9104586 12.191943 -5.311251 -1.1897635 3.5667768 4.4488726 3.5567012 -4.109401 -4.65494 2.7869337 -6.157457 -1.5306294 2.4384027 -7.240247 -5.055123 12.290671 6.175398 7.6953697 -3.2615943 -1.1985205 -1.1081318 8.993304 3.4011786 -8.801407 3.8777444 -2.8817806 16.695965 -5.6290135 3.4344025 -1.582212 -4.616429 2.3961704 -2.7871726 6.9070153 0.28760046 0.76167226 -4.744887 1.4216497 -1.5425699 -7.793608 -10.147791 1.6808215 4.2936864 4.571055 -9.814287 -9.542916 -5.4773545 8.790066 -13.631773 1.5580407 3.1718483 -0.39749157 6.2632504 -4.9557605 -0.17534226 0.78487074 5.6237645 11.899928 7.355399 4.349085 -5.113895 -3.9238613 8.377839 -13.893194 12.799942 5.9979467 -4.9231462 8.719293 8.779048 -1.0899837 -9.53302 3.2225153 6.87653 1.4138156 8.122163 3.9732404 10.4065275 6.9752965 -9.933507 1.1904182 0.23272356 5.057214 4.073769 -7.9506035 -6.6508417 7.017027 -5.7399406 0.40551752 -2.8941047 -5.7598896 -5.423508 1.4240808 5.573851 -2.5304534 4.935608 5.1155243 7.485265 -2.1599004 -7.7573805 2.4619799 -8.64232 -4.5055957 -10.912498 -3.3685205 8.457438 1.5049655 -6.4836535 -2.2702386 1.2054802 6.4889035 1.1165869 2.6319232 -3.3089855 -3.82568 2.7747326 12.840201 -5.3186955 -2.4280663 -1.6237903 11.506143 -6.9153585 -0.16520531 7.1212406 2.6402237 -1.1028479 1.6022714 4.723377 6.988173 8.2567215 10.8671875 5.721049 -5.7430906 1.5435125 -0.51038146 8.06197 2.3394828 2.6620433 3.6903844 2.3829997 -3.1143413 10.232243 10.615358 5.930743 6.7980165 3.0717087 0.064163014 2.788667 8.040613 -2.0871904 -4.213236 -8.343749 -6.6217856 0.6520219 3.3656046 1.170073 -5.107328 -2.1587439 -0.38639086 3.304062 -6.314242 -6.2191577 1.1276661 -1.4891227 -8.813577 -4.013549 3.0879948 -0.9869405 8.994552 -0.082529604 1.7220807 4.731705 -1.8486104 4.876209 2.5381408 6.7756476 0.9130722 -1.3444533 -8.531569 -6.3938107 -1.9241478 -1.8902177 1.4988114 -4.7500253 1.8314798 1.2809122 3.68494 -3.8189735 -5.7768974 2.8768601 2.6947496 -0.7061955 3.1202734 -2.0383127 6.887475 6.468635 -5.420068 1.1441762 3.4416337 -5.0693865 2.1434433 -4.3988028 0.8603149 -4.364518 -4.287211 1.3113132 -1.6641425 5.811267 0.29390323 -1.8546557 -4.7247887 -5.2708807 9.990292 11.5664425 -2.4672177 0.6848179 -2.612167 1.2308718 -9.050898 -12.368971 -3.6981215 -1.7931805 3.530579 6.5290966 -9.549194 -10.137555 -2.374949 12.545799 5.4501343 6.8290815 -0.5408746 15.103105 -3.3480587 -4.4923806 -13.7918625 -0.34997755 -2.9591575 2.9689145 5.6433315	Cholesterol sulfate(1-) is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of cholesterol sulfate; major species at pH 7.3. It is a conjugate base of a cholesterol sulfate.
20482293	3.5979118 3.3187423 2.4879217 -9.899626 1.1848136 -6.71184 -2.161916 8.635119 -6.2340975 4.0960274 5.405938 -9.748072 0.7639002 -6.005734 -4.0194077 -7.0276203 -3.247143 6.8922663 -9.058703 -1.4739172 -8.168844 -5.25529 -1.5764753 -17.541695 -2.2049742 11.763513 1.8336608 9.867614 -6.8516474 -6.806511 -0.9692348 -8.243925 0.58964133 7.6674037 7.1369953 6.530352 -6.6131635 18.929003 -2.9983785 12.279685 -4.311682 -12.323952 0.5151485 -1.4405442 -12.792143 0.3356986 -4.124157 3.5167577 -2.3510313 6.94608 9.764221 4.376227 8.063201 8.71375 6.689837 -8.755518 2.8841455 -3.2527242 0.97724485 -2.6516888 -1.7259512 -12.715591 -0.2055187 13.672604 7.767617 0.2594206 -1.0300282 -1.575596 4.7682333 -3.6939402 0.67429376 -1.6842865 -5.4921746 6.321728 -4.4928274 -0.80000514 -0.67214125 4.9048014 0.4918855 1.459039 -8.516392 -5.438976 -0.25917438 7.071809 3.0182545 -0.13636443 2.8698635 6.105111 11.506838 -6.0562673 2.2682705 10.3478565 6.2890344 -0.9347426 -0.1700755 -1.7779549 2.0537462 -0.9235045 5.5204353 9.605363 7.153925 5.263371 -6.3959236 -1.7909071 -12.861633 6.62515 2.4249816 0.7142259 5.885418 10.880305 -5.4510617 8.798548 -9.919922 -0.9899837 2.305299 -1.4743795 0.8162325 2.7082944 7.1222425 12.031361 15.515696 3.6826346 -9.909466 -1.5712906 3.2553258 -16.975693 7.4844666 12.523345 2.7233768 6.0202565 14.364403 -10.422471 -4.1215653 3.8309197 7.395232 -2.5838027 7.1961465 2.8017645 17.74948 -2.4823732 -8.249418 1.9522089 1.0241326 7.9111176 13.984484 -18.544418 -6.263514 13.666906 -8.7963915 1.9659246 4.5346246 -0.032936905 -8.3164625 1.8310242 -7.0659103 4.990347 8.6764965 12.367149 17.329863 0.5441246 -13.594829 3.6303601 -6.8214884 -10.08658 9.216191 -0.61246884 6.1757 12.079074 -5.846644 9.86449 4.3520207 9.037796 -1.6550653 1.0681955 -2.2063875 -1.8688312 15.972549 5.8661585 -14.35067 -17.113712 4.038832 1.5915675 -5.8535333 2.31456 8.652916 5.211129 -3.9582026 1.8652066 6.55426 13.003501 5.1531844 16.440142 -4.732889 -0.30918545 -4.520212 2.281561 0.84944016 9.8481245 6.629297 0.44704294 -11.740941 -1.4972098 5.013729 6.1473093 1.3244914 -11.641104 2.1503878 1.6803769 0.6162579 1.3235795 -5.8611517 -1.3251052 6.2647038 -12.011778 2.300883 -3.6051497 -11.553009 -3.520074 10.68169 -3.471281 -3.6029692 6.847004 -7.5381927 6.224909 -23.205688 1.8926705 -4.1555624 0.54399073 -9.899905 9.379819 -1.6192086 2.3304067 -8.949164 -5.4147406 1.2569436 0.87299865 15.160711 0.026917309 -3.7664542 3.278573 0.43930689 -4.785798 2.562174 -3.7422056 4.7130327 3.2165372 3.985888 -1.7488253 -5.2905807 8.529887 8.887633 -1.5623574 -2.7295601 3.269449 0.71544176 -2.8424468 8.318134 -10.252449 -8.559156 -7.1371965 2.5230079 -8.419548 1.0975595 -5.141341 5.7752123 0.2593159 -0.25179636 -9.487495 9.790273 -4.6996274 -8.673279 -3.2273192 5.4917545 5.892795 0.1845358 13.153872 -3.8479698 -5.9542956 6.131654 -6.4860754 -7.524173 -2.0706906 -4.347933 -6.1636777 10.708262 4.3469267 2.458183 -0.28502947 7.79861 6.2298064 13.43124 3.8868747 6.5511403 0.66336584 3.6167376 -9.136106 7.7554445 -0.86937106 8.183907 7.0251665	Hexacosanedioate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of hexacosanedioic acid; major species at pH 7.3. It is a conjugate base of a hexacosanedioic acid.
65051	5.954739 13.31653 -2.9158876 0.8691205 2.3769348 -11.141755 2.4312472 9.765594 8.870188 2.739279 6.517708 -7.028732 -1.849576 12.475994 0.6755798 -2.3910792 6.348565 0.92908466 -17.632113 10.87352 -7.6813297 -9.240387 -11.191973 -2.7934587 -8.824915 0.12618758 -1.6172303 10.171646 -2.9915128 -6.456698 -0.6125648 2.4837232 3.864801 6.3790817 11.159366 3.2222035 3.8079102 6.860541 -3.563697 -4.1439533 -3.9220605 5.8699093 -0.38048664 -6.4795613 -8.82294 1.4009892 5.006749 -0.9839736 1.7421227 -0.06385182 10.328632 -3.947146 4.058077 6.046205 7.240724 -4.4277883 -2.336212 -3.8603325 -8.010609 -4.74122 2.137998 -2.9531484 5.7311363 9.116392 -3.7410085 1.658624 0.35831004 2.9193769 6.039616 0.18015921 1.9104401 3.952897 -10.867223 3.8349175 1.3939259 -0.8751162 -9.988665 8.339712 4.899223 4.0569444 -2.653658 -6.613024 1.834813 2.9248264 -4.028422 -2.4705293 10.124505 2.1843626 9.072337 -7.674543 -2.8123446 -0.64899105 3.50785 0.47838533 -6.009666 2.55431 7.801991 -2.9619522 4.5956464 -0.14994434 4.371445 1.6893187 -11.51769 -1.7863101 3.2583597 -1.3729762 1.9377848 -3.382568 2.3075194 10.837799 -8.120757 -2.5430534 -1.1068375 0.2792859 10.09557 -2.1011674 -0.3029447 -2.247852 6.711832 4.876034 7.8641663 1.3734803 -17.30401 -0.79847825 6.1149893 -11.15076 14.233074 6.8480644 -0.5357862 10.782637 5.8987603 2.7734947 -13.021411 9.335568 17.481451 0.36451828 12.69801 2.976215 11.530956 11.612438 1.6101396 -2.3872418 -1.6725252 6.5773463 14.002661 -7.242815 -2.6679316 15.937664 -10.2330065 2.0416448 8.795112 2.4577813 -17.91651 -0.6712453 -2.0430672 4.1826677 12.116687 10.729007 8.327027 -5.8615017 -6.051819 0.35726985 -18.357618 -1.7466948 1.8934823 -8.548477 17.238197 3.9792383 -7.6735525 -4.0374117 4.6095667 5.292137 9.124491 -4.7930794 -2.338903 -4.118407 12.153377 5.372967 5.5068717 5.022774 -3.275641 0.9808445 -3.676232 -1.111151 6.761898 -1.5660365 2.0618758 -2.2464 0.81858325 -3.4006815 6.9017897 6.775696 3.6926048 -3.3404462 -3.8041534 5.7419605 2.7926702 -4.621814 -5.912155 0.44559905 -5.2825804 -6.4411306 7.089105 8.140415 6.438734 5.4534717 0.08858068 -3.1778772 5.5841 8.560344 4.131794 1.621382 -2.445181 3.37682 -0.9122234 2.8297224 0.0010887682 4.704318 5.1680284 -2.161477 -4.678556 -8.159791 -4.160239 2.6975868 -4.928246 -8.438265 -3.7430298 -1.9624187 0.19450524 -3.5021913 -0.22751512 5.7091765 0.28889444 1.7464058 -5.1333547 -2.2729623 7.200705 -1.8172485 -2.5920784 -4.1973243 1.7987916 -5.05739 -4.101885 -2.3415947 5.637602 -2.7155826 0.6006628 -2.1706917 -0.3064331 -1.5606567 4.8733034 4.2193813 3.1622849 1.9434252 -0.70218706 6.1486034 -0.26503807 -11.265713 -3.258517 0.328808 -2.7752445 -1.8266945 -4.1605663 0.1719428 0.24020043 -3.6831517 2.2437668 -2.2067173 0.35008892 -1.8016826 1.5918851 3.1854496 3.8436065 -6.799852 10.758768 4.184248 -0.38373432 -9.327564 -0.90278614 0.7085327 1.5842811 -7.6297903 -6.797748 1.0751088 3.642861 -10.312674 -1.4758974 -3.6312594 5.077143 -1.1006145 0.04087539 -6.5142922 10.020255 -6.091407 0.33783877 -7.1433554 -5.21191 2.134892 2.2351642 6.108569	DdTTP is a pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate having thymine as the nucleobase. It is a thymidine phosphate and a pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a ddTTP(4-).
135414247	-1.4222915 5.936459 -4.7718782 -4.217999 -1.4933853 -8.712029 -6.1782303 3.954899 -5.5537868 6.621671 7.687306 -10.471999 1.5475963 3.2851462 3.4507196 -3.6773088 2.9979384 -1.2736704 -12.434574 5.6844015 -7.8948646 -4.2820134 -0.78273743 -9.373536 0.077898234 0.2338933 1.2754991 6.4676065 -4.4093113 -10.198022 -4.3467007 -3.578459 3.6047454 5.857132 -0.6767914 6.811087 1.3248724 5.534165 1.3869983 8.822203 -5.8250794 1.3817255 -2.461533 -2.5490158 -2.3124833 -0.0613789 8.301539 -5.542745 -6.5522017 3.259862 10.24187 1.8486739 4.475117 6.956883 4.5640826 -1.4531271 -4.5242195 -4.5161314 -4.3432837 0.5104751 4.2187223 -3.2094293 -0.3829474 -0.59063923 -3.0803423 3.6602998 3.6062174 3.4508731 -2.1678834 2.5093732 4.153651 0.48731363 -7.188618 0.6702698 -4.591573 -4.260428 -6.440919 0.9678639 10.047399 9.20925 0.09090926 -11.002185 -3.711745 3.2886808 -1.2398158 -4.0582356 -1.1051028 4.2247057 6.4200172 -0.26327246 -1.1936711 -3.6848052 -3.6600263 2.9588628 -0.33449596 2.1016555 6.1469917 -5.2736135 -6.1928296 0.44431555 -0.6790184 -3.37574 -8.701281 -3.7854996 4.013637 -2.247598 0.18264006 -3.4239416 2.2375124 3.6822238 -6.6565976 0.20382285 -5.028032 -1.8958812 7.2857175 -2.139893 4.7262807 -0.48473126 -0.52591956 6.754935 5.361313 -5.6334224 -5.499103 -4.5458517 6.6816893 -3.9599192 6.0657954 9.731106 0.49204278 3.9768317 6.31073 1.0863008 -8.108356 2.7256787 4.4237514 0.69150627 -1.7180349 -9.179795 7.056048 4.822962 -3.374385 -2.4317677 -0.71530086 4.298488 13.066223 -8.534772 -3.832264 4.743548 -6.143879 1.1301018 9.088169 -5.910345 -10.93133 0.23295404 -0.5955987 -0.34288964 8.8635025 1.0047176 1.994736 -4.28503 -5.1565332 -1.4691131 -4.329311 -1.8208563 9.967319 -7.729394 12.232698 4.929059 -7.610839 -3.5545619 0.81762093 -1.2470018 7.1156096 -0.110169984 3.9516783 -1.5844957 9.749546 3.798874 -5.747567 -4.1973696 9.480142 -1.6436559 -7.265295 -1.9800153 2.6410718 2.0408187 -9.31159 3.836001 1.6879293 0.827405 10.253257 1.8559641 1.2337317 0.54597557 -10.87199 -0.56528044 6.72094 1.1501057 0.21225879 -3.7546706 -5.2218513 -12.172405 1.762429 7.9504714 -0.04890031 0.43463692 4.654546 -0.73597455 10.261176 6.148474 -5.132702 9.728522 3.5583723 0.07016805 8.653791 1.0234048 -5.8986588 2.6931863 2.2933729 -2.9056828 1.1702665 -8.487961 -8.391056 1.3096336 -9.932299 1.0169371 7.987416 -2.012777 1.3072474 -4.048528 2.7456114 10.700243 -2.0104833 -1.2851555 -1.546325 2.255939 -2.171536 -0.7162565 1.756491 -0.40247035 4.88057 -6.963944 -5.1287203 1.7939295 0.13340285 -6.463257 7.08101 1.4365401 -4.91232 4.4411316 5.6103764 6.371114 4.3208494 2.365122 -7.531312 0.92839515 5.3452363 -5.9782352 3.556644 -6.175724 2.8958042 -6.553331 -2.8333306 2.060976 -7.421092 -0.36084628 -1.0504848 3.1964507 3.2131863 2.150401 1.3212605 0.78332883 6.086789 14.379667 11.480892 -6.2111793 5.1935754 5.7573233 -0.4397608 1.0792395 -8.73673 -9.257189 -4.6294346 4.7043962 9.348425 -6.0070243 5.582149 -1.2553642 3.0042236 -0.101601206 8.064595 -1.6654296 9.023718 -4.3794208 2.0013182 -7.310172 1.9823219 3.5473034 8.469971 4.515631	Balsalazide disodium is the dihydrate of the disodium salt of balsalazide. A prodrug, releasing the anti-inflammatory 5-aminosalicylic acid (mesalazine) in the large intestine, it is used in the treatment of ulcerative colitis. It has a role as a gastrointestinal drug, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is an organic sodium salt and a hydrate. It contains a balsalazide(2-). It derives from a balsalazide.
53297448	0.4682012 4.80009 -1.9065732 0.22096947 -3.0976408 -7.5697055 -5.7717853 0.19679505 4.339285 1.5679787 6.1947827 -6.047756 -2.1930115 14.174497 4.7128906 -2.7003434 8.85228 -0.22990291 -14.160916 6.213793 -2.5233722 -8.098165 -5.1588655 -1.4378096 -3.3893433 0.21253222 -1.5492665 10.189002 -0.64154524 -3.066175 2.117944 -2.7942314 5.240922 6.4143376 6.822093 1.766259 0.3918461 4.256412 -0.5129734 -4.092474 -3.0151315 2.8635912 1.1643751 -6.434975 3.2243192 -5.195818 5.50464 -5.096415 1.1133572 5.8881207 5.8712907 -3.5099792 4.633 3.8261404 1.4584457 4.9142303 -6.5447574 -1.6907387 -3.4397984 -0.89010394 0.3818527 -3.4223206 -5.2135234 6.262046 -0.80777156 -2.3473108 3.7641587 6.266819 0.94545394 0.38479036 1.0198903 -2.1915038 -1.1594278 0.57620996 1.9274446 -3.2541347 -6.928675 13.530309 6.9103413 8.29251 -3.1763246 -4.8782067 0.53726184 3.0986047 1.7938806 -3.6829877 -0.5449022 -4.450673 11.004962 -5.4268174 -0.115045354 -1.7424114 -1.8116233 -0.7973347 -1.1936228 2.2715845 1.6942154 1.4453512 -0.9529724 -1.1326324 1.0326568 -9.589157 -8.962005 -1.2149241 6.578129 4.61556 1.4473256 -5.5178323 0.067454085 0.6928573 -4.2373805 1.7951751 0.13051867 -0.9908829 10.754551 -4.316109 -1.9559013 -2.5707397 6.849189 7.4783015 4.69508 1.8740871 -5.9130287 -2.6964028 8.45346 -11.854313 9.336645 3.6982894 -6.5481405 6.7395554 2.2386894 2.6607895 -10.388229 5.6516895 15.589586 5.018364 2.114988 0.44753236 4.2236047 12.063328 -2.9378226 -3.3685641 -1.7186271 5.9666667 6.332502 -3.4531467 -4.1591225 3.561882 -6.5567317 -2.332848 3.826892 -0.7802324 -12.425683 2.9405468 -2.65282 1.0553737 7.5422535 1.4790105 1.4443719 -6.9525027 -6.454948 1.8345622 -3.5078156 -4.601381 5.7307515 -3.5293326 12.041852 6.029049 -5.642718 -4.9913144 -0.022406593 4.900072 5.475408 -2.8516765 -2.3648138 0.01694794 2.8961332 3.293623 -1.0050595 4.6177545 -0.9288507 0.21277097 -9.004093 -2.8279362 2.3403327 -2.3103716 -4.3241343 2.6444364 2.6465821 0.81028295 2.5085938 -0.09489859 1.0049312 1.8996247 -2.7998629 0.0945764 5.0294127 -3.6606936 0.013388336 0.6279145 2.2568371 -4.7530513 2.1501215 7.5762267 2.8424861 1.2239779 0.41357988 -2.6400692 2.9261243 2.9005857 -1.58708 1.9434857 -1.3865769 -4.8409185 2.0965638 2.19885 2.434176 3.2185802 -1.9489365 -0.30715328 2.2710948 -8.437015 -3.4632182 0.7927333 -4.0526013 -5.1286244 3.4717813 -4.0350385 3.3621264 -2.7351155 4.3520036 4.3054404 5.377491 -0.15655638 -1.8165555 -0.47287756 0.93853545 1.0117671 -3.053166 -5.7451806 -1.2375296 -8.232767 -8.84978 0.28534877 1.8645376 -1.5715522 4.3887157 0.2854216 -3.6067915 -3.378409 3.3181014 4.428046 3.5056689 1.8952205 -2.0565188 1.7728629 3.8364267 -6.39126 0.8040358 -3.731156 -4.1464376 -4.244145 -3.0941572 3.792594 -6.7234354 -2.0206442 -0.39624095 0.11769755 3.377806 4.356177 4.396253 -4.95892 0.32957703 9.267595 10.472932 0.5553015 4.6694202 4.244692 0.07092581 -1.5991789 -12.5419855 -5.361828 -5.806219 7.5635633 5.7411747 -6.817691 -3.7081678 -0.60828716 10.305962 2.7332892 0.804392 -0.7360175 12.166543 -1.5437615 1.3804966 -7.697501 2.538152 -3.4258306 1.6480192 6.9836354	Aflatoxin M1 8,9-epoxide is a member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin M1. It has a role as a xenobiotic metabolite. It is an aflatoxin, an aromatic ether, an aromatic ketone, a tertiary alcohol, an epoxide and a cyclic ketal. It derives from an aflatoxin M1.
71077	-0.69813937 1.8992214 -0.2827393 -1.9867967 -0.73716676 -3.1250188 0.047067165 1.1649547 -0.7020424 0.32056 1.2859656 -3.064069 -0.73725736 -0.49758893 -1.1998434 -0.5553055 -0.49127328 -0.6450144 -4.364881 2.1638324 -2.0259736 -2.459393 -1.3133626 -1.9682937 -0.597616 0.6133623 0.12841928 0.04992112 -0.8220369 -2.2038755 0.45242536 -1.0732569 0.71935827 1.7826709 1.7321757 1.7396806 -1.2285343 2.0919735 0.6510224 1.9637923 -1.2044252 0.24690169 -0.72090787 -0.63527864 -2.254603 0.73780644 -0.45578864 1.4624408 -1.3060396 2.4293325 1.2896663 0.6129892 -0.079029664 0.7822711 1.0558453 0.2769065 0.47108296 0.5847627 -0.2285837 -1.4955432 -0.5398103 -1.9458135 2.5402236 2.7598834 -2.2298565 1.5169667 1.6725317 1.1769122 -0.59564704 0.91803706 0.5651554 1.8143554 -1.595205 -0.46393827 -1.3796967 -0.64569795 -1.0486249 1.1009294 -0.11133135 1.8253015 -2.2930074 -1.3367774 -0.33668232 1.5269191 1.5758895 -1.2202507 0.23539796 1.8150686 2.143928 0.11496182 -0.4143005 -0.41033787 -0.72680724 1.3275867 -0.085315675 1.0572534 0.32070255 -0.057263628 -1.3547338 0.13427499 1.6090418 0.46656743 -1.3506263 -1.3490765 -0.4868932 -0.96582335 -0.65967476 1.3410949 -0.3292037 -0.13201888 -0.67995536 -1.0960989 -1.3458004 -0.5905105 0.8445034 -0.9792954 0.49062657 1.4532268 1.1348729 1.8322148 0.24789327 0.59593534 -2.9449134 -0.549801 0.17387417 -0.94312364 2.3242157 2.622626 -0.87952316 -0.35222512 2.0160537 0.98055243 -1.5536484 1.5745354 3.007099 0.29742816 -0.5283784 0.2870254 4.779321 -0.007521987 -0.9871838 0.38856778 0.71168137 1.6157316 4.247738 -3.26032 -1.8909018 2.73755 -1.5256739 1.1152767 1.3432536 -0.2564595 -2.448008 0.7437602 0.05335795 1.3948913 3.1991036 1.9533796 2.1261444 -0.6871249 -2.0597374 -0.21733141 -0.73427725 -1.4000293 0.40534455 -2.00985 4.5541024 0.964567 -0.8270656 0.57367474 0.08624101 1.3875997 1.4656848 -0.48051137 -0.63087606 -0.14959769 4.7818575 2.4349437 -2.3063579 -2.8186057 0.74423784 -1.5167005 -2.8708603 0.2930101 2.15093 1.2460608 -0.2083694 -0.6057973 1.5576562 0.7133297 2.5093145 2.1096582 1.093708 -1.2973963 -0.78072673 1.1055168 0.88648736 0.93029356 0.55800605 -1.0398984 -1.7896061 -0.49186912 0.8042365 1.221685 0.46621788 -0.53235304 0.8145285 -0.12287487 1.2002422 1.3124467 0.79061604 0.586697 -0.41236192 0.033039615 0.8267368 0.71883774 -1.7170111 0.1239892 2.450628 -0.45845306 -0.96261275 1.0155144 -1.2454486 2.3788722 -3.4063828 -0.20691708 -2.0733566 1.0458946 -1.80802 1.397055 0.39095497 1.9923829 -1.606379 -0.81759757 0.20543721 0.2458095 1.2875905 0.15853968 -1.2647676 -0.9968025 0.2137123 -0.36439705 0.107774734 0.09488936 0.95144063 -1.2084106 -0.9618391 -0.72031975 -1.0786574 0.48008245 2.110469 1.1838077 -0.98254895 0.8153149 -0.16574025 -0.31410956 1.7369413 -2.6370509 0.34879822 0.63684297 -0.6998774 -2.2264202 0.4329701 -0.0327265 0.8692164 -0.12159489 2.3561335 0.47599393 1.7331648 -1.3798708 -0.9646734 0.5678923 0.6196351 0.9480485 2.5060387 1.141215 -0.6248269 -1.0018305 -0.39874953 -0.6712023 -1.8148705 -0.62920773 0.41023165 0.15050703 2.6064937 -1.6626592 0.46242464 0.6134385 1.8747554 -0.007543236 3.1373367 -1.7189373 2.2949045 -1.4722239 -0.4589092 -2.8560028 -0.20715758 -0.085982755 1.9711452 1.4087682	D-serine is the R-enantiomer of serine. It has a role as a NMDA receptor agonist, a human metabolite and an Escherichia coli metabolite. It is a D-alpha-amino acid and a serine. It is a conjugate base of a D-serinium. It is a conjugate acid of a D-serinate. It is an enantiomer of a L-serine. It is a tautomer of a D-serine zwitterion.
54708745	0.5409628 3.5740554 -0.824737 -2.6881962 -0.2428195 -5.554874 -4.106448 2.0705993 -3.2659404 2.501982 5.9107604 -4.5020843 2.2654307 2.5452423 2.0362365 -1.5746982 1.4596449 0.3815486 -5.1106124 2.8175113 -2.750722 -2.309229 0.06825566 -5.299312 -1.0997676 -0.29329595 1.530095 5.4227138 -2.2924628 -3.294434 -1.2904016 -0.9817252 1.8036151 1.7305772 2.0230365 3.1677506 2.0000827 1.5531428 0.7383714 1.8988304 -1.2393249 0.96136785 0.6030183 -2.2856274 -0.33813632 0.37913325 3.3199441 -1.9328365 -1.6582155 0.11672459 3.9190612 0.8241537 0.1529275 1.935334 -0.89333457 -0.7283229 -2.602518 -1.2175547 -0.7079962 -0.08302244 -0.322367 0.37442002 -0.8700944 0.32851714 -1.1644046 2.0894856 0.48169422 0.7780392 0.35140216 -1.060941 2.0760336 0.8771623 -1.9145992 -0.07800032 -2.1075857 -1.9975911 -4.149336 3.4063954 4.102564 4.236777 0.5130252 -2.9444492 -0.10200512 0.31508127 -0.4247047 -1.5910485 -2.8357053 -0.46587786 3.0110257 -1.4000821 -0.5067309 -3.035533 0.8356653 0.650528 -0.17044543 -0.30215245 0.73364323 -1.7459244 -4.767912 0.58255464 0.27111474 -2.4574652 -2.9661648 -1.6568675 1.0591223 0.7972828 -0.27377537 -2.1431267 1.6106272 0.48893616 -0.9361084 -1.7024107 -3.1340346 -3.0291705 3.7962918 -1.6530391 1.2482882 2.4604158 1.1418595 3.8234096 2.0804815 -1.6543386 -0.8937923 -1.4461908 3.9409988 -3.5098214 2.4531734 4.0996056 -1.076128 0.26520392 1.5949365 -0.20195042 -4.678196 0.3587819 3.100538 2.3220716 -0.69642 -4.039278 2.7519417 2.9204743 0.29655445 0.9825594 -0.16667786 1.9613732 4.9909544 -5.538075 -2.237057 2.072137 -1.9102429 0.16442233 3.1901019 -2.5232484 -5.4113655 0.89274853 0.052579954 -0.038514197 1.1169004 0.38436145 1.7018203 -3.310635 -1.7455442 0.40509093 0.19749485 -1.4776933 4.3220162 -1.545734 4.8620586 3.429164 -2.202731 -1.5115982 -0.21154489 1.6523312 2.675408 0.101658575 0.4087663 -0.85933906 3.777519 -0.19738981 -2.3412733 -0.19855529 3.922119 -2.2168016 -5.1122065 -1.6636219 0.99834913 -0.006491378 -4.605561 0.32752818 -1.2956963 -0.3384983 4.4799223 0.3405074 0.99054384 -0.096129894 -1.7915019 0.72830456 4.6478305 -0.759326 0.55106986 -0.28111362 -0.17930686 -3.5478168 0.5625252 1.8475705 0.092319205 -0.21645558 1.5676433 -2.2487 4.4811897 0.446564 -1.1196692 3.9319754 2.4821982 -0.490695 3.9131591 -0.25000468 -1.1024445 -0.5195011 0.5692222 -1.621314 1.1750889 -1.8291973 -5.4902344 -0.038896494 -3.2989366 1.9547361 2.1516242 -0.06316063 0.7083617 -0.85662884 1.340352 5.181936 0.8161933 -1.2259285 -1.887895 -1.7441666 -1.7164407 -0.8206612 -0.9315355 -1.1396453 -0.21757273 -2.4218354 -1.3664929 0.14197461 0.247906 -0.928795 0.43150473 0.9312195 -2.634483 1.5548401 1.6128103 2.963458 0.8432116 0.2073395 -2.3072922 -1.2169323 3.232829 -1.7726079 -0.011698142 -3.9318068 0.24256383 -3.10458 -3.1059003 0.53947556 -3.866059 0.848967 1.4667833 0.24230322 0.79436845 0.7829199 0.6312765 -0.77296704 1.3474184 4.6909113 2.9577916 -0.28330678 1.8991677 2.9556239 -0.032506227 -0.2104688 -4.769307 -1.5721393 -1.4121586 3.2611818 1.0967565 -1.4372853 2.3776317 -0.39800906 2.0180886 1.7570068 1.4165655 0.58268213 2.053985 -1.2303277 0.86540926 -2.0738864 0.99287176 0.7811241 2.36238 2.7620995	4-coumarate is a coumarate that is the conjugate base of 4-coumaric acid. It has a role as a plant metabolite. It is a conjugate base of a 4-coumaric acid.
21120523	-1.7464443 5.2137685 1.9723643 -1.0886577 -1.0585282 -9.908968 0.03521944 -0.6726386 4.730309 1.3923082 -0.5731804 -2.9766123 -5.0923624 3.5621192 1.2124424 0.2763204 2.1332798 -3.2891572 -12.171379 5.28129 -3.390147 -7.2990775 -4.9577003 -3.0001147 -3.77455 2.179639 1.3701364 2.7312052 1.0667076 -2.8813255 1.8190613 -1.9548994 0.9331367 4.2384024 8.221324 0.7875198 -2.4007752 4.417492 0.25457788 0.31301874 -5.687575 0.8849104 -0.903971 -0.015011579 -2.14583 -0.020743871 -0.5416234 3.8518362 -1.5933852 10.183037 3.1445413 -0.81685966 4.166576 -0.109678134 5.6037292 0.74400645 -0.773151 5.3408713 -1.2322795 -1.2758983 1.9970858 -4.333387 1.8766688 3.7378705 -2.6228518 -0.6988528 3.1402984 2.4686732 -1.4443004 -3.1785145 0.43991908 3.0955734 -3.358593 1.214918 0.10180564 -2.4016345 -6.0927405 5.4830804 -0.016922832 1.1834054 -4.1668615 -3.7851765 -1.688446 1.3297486 2.6711216 -1.5102388 5.24136 1.5340402 4.7535543 -1.2430078 -0.1400277 -2.116085 -0.8153733 0.827743 0.20236225 -0.29228425 3.1588838 1.9224361 -0.6261944 -1.3495309 4.4028006 -0.518328 -6.3872094 -1.198174 5.378918 1.2548637 -1.0845313 4.114149 0.8728708 0.7900709 -3.3864825 1.4034649 1.9686093 -1.5799527 6.878282 -4.687443 -3.2327178 2.7590466 4.9123816 3.2853014 3.4140286 1.7512224 -6.596076 -1.9914607 1.860472 -7.303067 6.121544 5.114244 -6.4036903 3.2086828 -0.054410566 2.6461983 -5.387048 6.002612 10.512156 0.89217925 1.9955032 -1.3807899 8.129843 5.306814 -3.655804 -0.06426245 2.695285 2.4424732 9.79044 -3.814679 -3.5021405 6.5168056 -5.3591723 0.6426242 3.9632285 1.7896967 -5.4002314 1.9874563 0.31633565 2.5619428 9.242158 4.5353565 8.002757 -2.866021 -7.158145 0.56813824 -3.3791509 -0.89117616 2.4369261 -0.866166 12.74859 1.776556 -3.4499874 0.5554675 3.0522454 4.9541645 3.6437438 -1.5274972 -1.7351882 1.6896911 6.5864 6.566719 -2.1418686 -0.2023338 -5.168772 -0.5987531 -5.570766 0.5925707 1.0498985 -1.8001091 2.6972704 -3.076116 2.319918 0.3243308 3.5245917 3.2861938 0.9601596 2.8942637 0.6516324 4.0219917 2.1629152 1.550053 1.004307 0.20615116 1.3676124 0.24172541 3.1095448 5.4368715 3.0329154 -0.52515507 -0.932087 -0.7943579 0.38575584 3.0837464 2.7296822 0.01389626 -3.4111085 -0.6266805 -2.3252294 3.5676148 -1.272488 0.89034545 3.0584643 -3.3896148 -0.4447188 -1.1896619 0.14058676 5.8629236 -3.0611308 -4.983515 -3.8314104 1.7859577 1.1722618 1.5613291 0.8465568 1.2239448 1.1860515 1.4953114 -0.2975523 -0.9706789 4.8720565 0.77780765 -6.0448637 -3.4283795 -2.4889507 -1.7714896 -1.5055921 -0.31479955 5.9416347 1.2074636 -0.2687686 -2.79644 -1.4047935 -0.7938306 2.8352163 2.1064575 -3.1598032 3.7454479 3.8896291 3.001438 0.7303459 -6.729798 -3.0939436 2.672057 -3.3674233 -2.5703993 1.9337175 0.7836304 0.90796 -1.2694883 3.9802632 1.1490346 4.286398 -1.0243069 0.7056334 0.6307224 -1.6853445 -0.2670086 7.3760037 8.466436 -0.43202525 -3.3309226 2.849384 2.685638 0.34814185 -0.68779856 1.342983 0.14548808 5.4650545 -3.716768 -4.0745687 -1.3213356 5.846893 2.098873 1.4474471 -3.4577885 9.109781 -2.0758417 0.6649282 -7.7283287 -1.0829394 -2.4843106 4.141444 2.247761	D-glycero-alpha-D-manno-heptopyranose is the D-glycero-diastereomer of alpha-D-manno-heptopyranose; a key structural component of the outer cell membrane in Gram-negative bacteria, found in the conserved core oligosaccharide region.
16953	0.15983185 5.4472957 -5.453179 -2.812243 2.1292067 -3.2116985 -5.703338 3.0887074 -7.0606585 4.0208263 6.2865214 -7.4256854 1.8183475 11.412344 6.880826 -3.7300565 1.7235072 -0.2141443 -8.965039 4.1440606 -3.1583152 -2.4018588 0.40322486 -3.8463094 0.98930275 0.8568634 -2.8292916 4.654842 -0.4171244 -8.50152 0.6376331 0.7860777 1.5394335 5.3351574 2.495497 3.516946 -0.3510166 3.225991 0.56421375 -1.8152064 -1.8247305 2.601477 3.1829667 -4.5570836 -0.90212274 0.8495491 8.895156 -6.302215 0.09787023 0.8715618 5.5862 -3.0570443 4.372146 2.1931674 -1.6013511 0.3247797 -3.1864822 -5.515658 -4.8533106 -0.6361263 -0.8923162 0.1644921 -0.5770417 2.8192222 -4.1042585 3.8547792 -1.9952636 -0.2694618 -4.3451524 0.6610529 0.48191494 0.5029582 -2.5534794 -0.63839746 -2.1848545 -1.2761978 -4.5436196 5.2938704 8.332472 5.949827 2.9844258 -3.004806 0.6823971 0.951652 -0.1010271 0.9335774 1.8814915 -1.6174333 6.406592 -2.238542 -2.9661086 -6.7635713 -1.2115672 -0.67773896 1.4534721 2.9567454 1.037713 0.015620679 -3.482707 0.6565212 -2.8577228 -8.595705 -3.2400336 -0.16455758 2.5355725 2.0902367 0.37979776 -5.3670855 1.6436372 1.6729532 -6.0007157 -0.4702091 -6.425378 -6.048916 5.370581 -1.2209499 4.3971243 2.0102177 -2.222181 7.0692387 3.6647863 -3.1233156 -2.1938477 0.72724175 7.1192355 -8.947432 6.2585783 5.401617 0.43869913 2.914848 5.491562 -0.42209393 -8.820519 1.539866 5.798675 2.8051965 -1.1969837 -5.903926 0.5307485 3.6177351 -3.773922 1.9562243 0.32241678 0.7823365 8.458267 -3.8720481 -0.8844979 1.5298394 -5.881494 1.079569 8.040422 -6.870467 -11.19686 2.8033834 -3.7770488 -3.6606314 0.8834214 -0.53247976 0.9431443 -8.821299 2.144933 -0.05691463 -6.2574725 -0.68059015 5.94169 -2.1806526 9.141337 6.5921726 -0.5298845 -0.3552386 1.9823642 0.55092883 6.0808654 2.567956 4.141262 -2.9666667 4.708907 0.14426252 -6.4135923 1.0170774 6.579035 0.03194271 -5.6028967 -4.4103565 2.702723 -1.1333258 -8.99627 4.87454 -3.1707468 -1.1406333 9.93127 -0.71432686 -0.19750935 -0.36811343 -2.7788687 -5.1812096 1.7401891 -1.2079188 -1.3255577 0.41995656 5.061363 -9.544524 0.8990655 -0.079286605 1.5346243 2.1615071 0.47762844 -2.9413793 6.3381085 2.500723 -2.4840348 9.296659 4.6469646 3.5125916 5.8947315 3.1662624 -0.5259234 6.159053 -1.6965979 -2.8762536 2.3329232 -10.1705265 -6.2940693 -4.5615535 -4.950066 -0.3637966 7.1198807 -4.453055 3.3235488 -3.8672616 4.4736958 9.42591 2.382465 -2.9373803 -1.3369174 0.8182231 -5.7595596 0.13462025 1.3361474 -1.1736856 0.8250812 -6.6197925 -3.9266946 0.9441966 -4.2935734 -0.93613744 5.434032 0.93045235 -5.1703825 2.7686129 0.34821907 5.916887 6.202081 1.296974 -2.2388847 0.54103285 3.4997022 -0.9875526 0.24785957 -9.628084 0.35448003 -1.173753 -6.460471 4.7836723 -5.476426 1.3147967 -1.6585464 1.4502456 0.6975925 7.689574 1.171561 -1.3948412 1.9451818 8.661518 7.6425066 -7.0787086 3.3234706 8.339932 1.8064529 -2.2622144 -6.652058 -6.4515576 -3.0326402 8.77644 1.6300431 -1.6344972 6.07191 -0.9971951 2.793349 1.1574531 1.3697075 1.3867239 5.4268622 -3.2158973 2.3379695 -5.7818165 1.0993314 4.5744567 1.8143193 0.90578693	Thioflavine T is an organic chloride salt having 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium as the counterion. It is widely used to visualise and quantify the presence of amyloids, both in vitro and in vivo. It has a role as a fluorochrome and a histological dye. It contains a thioflavin T cation.
10085783	-0.673438 3.652465 -1.4122772 -1.4539597 0.434329 -3.66232 -6.270655 2.7074993 -3.2018666 5.378553 3.491536 -4.1351867 2.0192764 7.10405 1.7275629 -2.4830265 3.4778004 1.4165514 -9.55014 4.54033 -6.531386 -0.4429549 -2.7103941 -5.9469266 -4.5716777 0.47201028 -2.4775956 5.6691313 -0.30276114 -5.7295694 0.17880188 1.1709375 3.3622384 5.4439077 1.9399421 0.13596056 7.323608 3.8801517 0.768612 -1.8225693 -3.5345275 0.20649579 3.4034534 -2.7645042 -6.0661626 -1.9094132 6.203211 -4.2822022 -1.2029439 -1.1611016 5.895491 0.62964547 5.4801965 1.3968174 -0.5619243 2.1170926 -0.7970903 -4.546696 -3.6198475 -3.0873399 1.482465 -3.7601337 2.5123732 6.0831513 -0.4845009 0.71931434 -0.11722661 -2.0250356 1.0773654 1.5705312 -3.3585336 2.2485645 -3.3876042 1.2932767 -2.52997 1.7180977 -0.8063549 3.6050305 5.5649457 2.3290462 3.5484154 -0.40764484 3.30432 2.5980759 -1.3041371 -1.9141177 5.9031105 0.61716914 8.331756 -2.2955148 -4.3579655 -7.592205 1.2256941 -2.418247 -0.47251862 1.9925265 1.6154577 0.2772656 -2.8700526 1.7019892 0.31979263 -0.30747017 -1.0265293 -1.5619725 -0.017193452 2.6897972 2.4231524 0.89723855 0.91383624 8.15171 -3.83083 -1.0897056 -4.6884265 -5.522031 3.1576855 -1.5856688 1.9912468 2.7806065 1.9010209 4.406575 3.1754472 -3.7830374 -5.660957 1.1029533 3.7429984 -6.115892 7.165067 6.891078 2.967674 5.414503 4.7309003 -2.1450815 -7.7481236 2.4728837 6.7869644 2.5694346 0.089673385 -3.0686407 3.3938935 0.3943006 -0.4303434 4.120957 5.1698656 3.03334 7.651684 -9.3283615 -3.9066477 5.844286 -8.276483 1.9862616 5.212557 -6.1788387 -6.992028 3.4058218 -4.1043096 -0.7228782 1.9830666 4.1323304 3.8551674 -4.132999 2.087797 -1.0130541 -5.664172 -1.6534891 0.3327775 -4.3035436 11.736701 4.008581 -2.1727405 -0.5479017 1.4084619 -1.0970386 7.2912583 -0.12795126 6.348926 -5.6479173 5.2362504 -2.1914463 -4.5873013 0.60746855 6.6072593 -0.50391364 -0.5589807 -2.228174 7.408814 1.0984687 -7.473111 3.2744024 -1.2088525 0.24180382 12.570981 -0.7088944 -2.8633423 -5.1761055 1.467489 -1.8361213 0.17461649 -2.1311333 0.42736554 0.6723231 3.579988 -4.057323 2.1122768 0.83609337 -0.74821067 1.6009016 0.15169719 -2.8657668 7.1729755 3.2800238 0.50022364 6.933345 4.719208 5.269713 5.591342 5.0181746 -3.113397 6.2651873 -1.2771237 -0.03452162 4.6101356 -11.618732 -6.2398033 -4.3706264 -8.300121 -1.0672688 2.5931377 -1.9465494 3.5747144 -2.1505039 2.4454448 9.546893 1.1508301 -2.271541 0.13081655 3.8189838 -0.7445195 3.618401 -0.052409187 -0.96112657 3.2902603 -3.8909783 -4.204548 2.5741363 -1.1223049 -1.3390923 4.1577706 -0.28412354 -7.861176 -0.58812946 3.0188568 6.371502 9.20137 1.2989756 -4.5678244 1.602925 2.0604155 -5.1272974 -1.5299699 -6.248939 -2.8687687 1.9660774 -4.3366747 3.2231092 -3.002052 -3.7330437 -1.5160425 -0.5995748 1.4439425 2.2837806 0.06897975 0.36686948 3.3743892 4.0524697 11.191794 -6.273523 0.419258 4.5007834 -2.973181 -1.0442891 -3.39257 -4.0657444 -5.722059 4.8395486 2.3464246 -1.5132442 1.118926 -4.2896852 -0.38270566 0.45165762 5.4075136 1.712646 6.9925256 -4.530378 1.8723884 -5.8710747 0.11591677 6.148754 2.9790542 0.5916848	2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol is a member of the class of triazoles that is 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propane carrying an additional hydroxy substituent at position 2. It is a member of triazoles, a member of monofluorobenzenes, an organosilicon compound and a tertiary alcohol.
118987300	-2.3061788 4.8777394 -5.354365 2.6586459 -3.3414905 -0.39455283 -0.79920834 0.83663166 3.1201262 -0.18632635 -1.0249219 -3.0209928 0.67356473 5.3645377 -1.216671 -1.0278018 3.0516498 2.492245 -5.884491 2.700676 -2.2535796 -3.6035943 -2.0078266 -0.4609331 -3.3145761 0.039471567 -1.5543551 1.9559251 -1.2761183 -4.8117647 -1.9237702 -2.6527667 2.5923026 5.976847 3.7384493 1.9134105 -1.1559939 -0.4008891 -2.5546958 -0.24383749 1.6387722 2.4075058 1.8797303 -3.1778767 -3.3677619 -1.5026662 0.88789535 2.3403952 -1.120271 -1.0709723 4.626198 -2.7314827 1.721976 3.0672395 -1.5861969 -0.52203983 -0.6115653 -3.262066 -1.6298481 -0.3209527 0.64576745 0.6090616 -0.94958615 3.762421 -3.594538 0.23867582 1.73874 6.8963594 -1.5642629 -0.9047049 -1.4856516 2.697026 -2.6800275 -3.7378736 1.3900883 -4.2817397 -2.676831 4.933932 5.3085475 7.4368105 1.3622869 -3.4300058 2.5697036 6.4389024 -1.1988481 -0.5607973 3.4268427 -0.048373055 5.2423854 -4.429328 -1.8531126 0.11972331 -0.21036398 1.4743047 -4.1679306 4.610376 1.7216575 -0.008868054 -2.953534 -1.3817173 -1.2805065 -3.278649 -4.5381327 0.46704662 6.6893673 -1.0853049 3.7629344 -3.7110667 -3.479668 5.146974 -1.0909724 -2.0869856 -2.782243 -1.4790252 5.495606 -0.27588803 2.2834468 -3.12966 3.5483074 3.8069887 1.575633 -2.058846 -8.648076 -2.8178754 5.5259666 -5.7292194 7.6688924 1.0872202 2.7839475 5.566789 4.3545475 -2.52614 -4.6286817 2.0002534 9.67965 1.5873765 4.069327 0.3914992 3.7044928 7.1181245 0.21919729 -1.2437735 -0.35739154 2.6465955 6.4468355 1.2301687 -4.526088 6.3611603 -1.7195175 -1.2145511 2.7142067 0.7092923 -10.890688 -0.14553869 0.25460705 -2.3230915 6.900487 1.6646891 0.9727192 -4.9330993 -0.80347055 1.1396022 -8.273377 1.4351985 0.36026472 -4.408868 8.750472 2.958008 -6.2530417 -4.1955395 -1.0465746 0.79744494 4.9029245 -2.0440025 1.0796211 -3.0618136 2.0238233 4.216409 1.139639 5.231014 -0.8616042 -0.8308247 -2.9247909 -3.5218904 2.5009425 -4.575078 -3.8155155 5.4585085 3.0058208 -1.3073235 6.4494014 3.391433 0.7268022 -2.1214259 -1.2453699 1.7234151 4.557094 -1.1262692 -0.25802675 0.6752547 -0.6503048 -5.6159296 2.3947494 5.136948 1.5544667 2.494677 3.1901007 -5.552776 2.8013227 1.7839305 3.5099695 4.1676736 2.6042228 0.032533765 4.3139153 0.22920315 -0.44476402 1.6364243 -1.4972798 -0.26075 3.5742593 -8.845583 -1.5293593 -1.919768 -7.0738754 -4.658035 0.59547955 -3.8029041 -0.6531339 -2.6490595 1.1344736 4.638244 2.8282604 -0.89278257 -0.76920164 -0.9447689 2.3936422 0.700182 1.9325932 -2.692548 0.51335335 -6.0061297 -4.515815 1.3292029 -1.428828 -4.4845643 2.8308277 1.5746331 -1.5251898 -1.4058485 6.22854 2.6360447 -1.7998729 0.9203843 -1.2706026 3.3493664 2.6933646 -4.3572397 0.32543266 -1.9902835 -1.7332722 -2.0664322 -7.1439543 0.8881291 -4.440458 -2.6053433 1.0465708 0.97210807 2.3968267 0.72872233 1.980395 -0.524024 -1.7536256 5.0731196 3.0952811 -1.7556546 3.4209867 2.3673291 -0.9733417 -4.447354 -5.18576 -4.0369368 -3.0496116 3.3583212 5.037995 -4.196115 -4.896142 3.4055371 3.8794293 1.1465831 0.031590283 -2.5838985 8.293099 -0.9536125 1.7590687 -4.2868395 3.9990654 -2.4146588 0.0019950867 2.948613	5-amino-5-methyl-6-{2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-6-yl}-1,3-diazinane-2,4-dione is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5-amino-5-methyl-2,4-dioxodihydropyrimidin-6-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, an aminopyrimidine and an azabicycloalkane.
91851581	-0.36774364 5.4659247 2.094304 -0.3194819 -0.48500586 -14.329913 0.5710318 -0.8181182 9.408878 3.5025854 -1.049395 -4.2811036 -7.0206976 7.105351 3.2459123 -0.27565533 4.6862845 -5.923167 -17.694202 8.37572 -3.8446681 -10.843301 -8.382892 -3.4903316 -7.594508 1.8117865 0.8777199 4.9916778 2.0241737 -3.4135797 2.7111309 -0.54582775 3.0774806 6.6727057 13.400451 -0.808646 -3.4283533 6.493909 0.69361615 -0.47205752 -9.883666 2.6334915 -0.8038951 1.4528718 -1.8161027 -0.0976404 0.31156325 4.3139386 -1.9443728 15.258106 5.0714054 -3.142735 6.6170135 0.045966573 10.210723 0.924564 -3.1711614 7.270369 -2.6489434 -0.85357803 3.4051576 -6.3336415 0.19790268 5.0232115 -4.069386 -1.3589696 2.7525682 3.879733 -1.1219316 -6.9652753 0.22169589 3.2767267 -5.5814295 3.2340972 1.4944407 -4.873153 -11.728717 9.2657 -0.10008911 0.9541051 -5.934487 -6.1081667 -3.0155427 1.7366579 2.4696405 -1.7422596 6.936752 0.81430966 5.871796 -3.3423495 -0.26274487 -1.6693288 -0.91265213 1.2416071 -1.4636507 -3.1523893 5.8720284 1.8248012 -0.14256474 -3.4111218 6.6018815 -1.378461 -10.06633 -0.74728894 8.852212 3.5372715 -0.545354 1.6104133 1.2179856 2.6818156 -5.366932 4.5441413 4.364328 -1.7965236 11.8813505 -7.4904165 -3.376208 3.6512547 8.223254 5.4945793 7.0414395 1.9660811 -9.154085 -3.4707158 4.0901074 -14.244529 10.447605 6.3747635 -10.232397 5.409232 -1.0990707 3.17717 -8.396254 9.823592 15.790367 3.3955247 5.172484 -2.6333797 9.964263 9.852429 -5.002418 0.8138381 3.5297668 2.3872135 14.674157 -3.7619803 -6.158701 10.891003 -8.993358 1.8111333 6.7145 2.7426035 -6.365247 2.2882757 0.0101515725 4.8533254 13.7236185 6.6765428 13.187337 -3.6902947 -13.021825 0.4886647 -5.4749045 -0.61427885 3.168833 -1.7220634 20.68058 4.9384556 -6.7060685 -1.1743395 5.9636474 7.8512096 5.6345644 -2.055257 -2.172163 1.6015264 7.8267207 7.798428 -2.2341197 0.49495417 -8.318562 1.1294546 -7.994486 -0.2332174 0.96671945 -2.8168335 4.7075114 -7.309261 2.1613936 -1.3960485 4.7271304 3.4347734 1.5792642 5.170705 0.2156184 6.383084 1.2459815 1.1514082 1.4692532 1.1298528 1.4406186 0.0014502653 4.157745 9.372543 4.612523 -0.16406347 -1.4932142 0.1582456 0.13889357 5.9606147 2.2142923 -1.6303754 -6.22674 -2.5285616 -4.1234007 5.9936876 -0.25574657 0.40362725 2.8577046 -5.655317 -1.0360867 -3.036236 -0.5945987 7.399194 -2.0356376 -7.9677424 -6.6792674 1.7122284 3.7806432 1.3089046 1.4246448 1.2492678 2.8171258 3.1089664 -2.292916 0.55738217 7.685771 0.4373498 -8.968674 -4.1754746 -3.6643422 -2.9882364 -2.0464354 0.21119587 6.7518244 2.0175307 1.109549 -4.5279317 -1.9988908 -2.4753873 2.4198263 2.4686391 -5.276768 4.5788336 5.2529306 6.842369 0.31800628 -11.429273 -4.850108 3.3221006 -6.2995515 -3.823656 1.9430386 0.08346678 0.4822495 -3.2509484 5.152967 2.5473602 6.301913 0.2553477 0.83398056 0.490259 0.102478094 0.5170274 11.627157 10.438512 0.25354457 -4.940442 3.961723 4.6980968 0.9194971 -3.5274284 1.0726874 0.23641235 6.4290967 -7.269927 -5.383987 -4.309505 8.302613 3.0383499 1.781832 -4.451027 13.514427 -0.5364339 2.6816802 -10.983891 -0.82228434 -3.6657288 5.590358 2.8538961	Alpha-D-Glcp-(1->4)-D-Xylp is a glycosylxylose consisting of alpha-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-xylopyranose and an alpha-D-glucose.
132282076	9.023204 21.536709 7.5796075 -10.349208 7.406087 -29.059504 -4.9075365 17.926878 7.5979548 15.4037485 17.175047 -15.939279 -5.188216 9.084078 6.0979695 -10.975084 6.458609 -0.4008043 -40.55876 14.180864 -25.168776 -24.76981 -21.58693 -22.047924 -20.608614 11.82253 4.2655935 22.439405 -9.570324 -17.599167 -0.103382245 -4.5687227 2.9247687 19.45003 26.477385 9.847636 0.07052582 27.64866 -2.5903506 6.9380054 -18.875057 -3.2560241 -2.8110027 -7.9325633 -20.709667 0.20310834 7.268312 1.5906408 -3.9346757 15.269872 26.331095 -2.2715375 18.615568 10.872525 24.226774 -7.7047186 2.4964793 0.3510456 -9.638238 -12.313031 5.689103 -16.985106 8.754155 19.862385 -1.313585 -2.1811218 7.985997 2.428656 6.528203 -2.2823966 0.013603926 8.221937 -23.887634 11.6653385 -2.1607432 0.19860217 -23.357681 12.988926 6.1994743 7.6192846 -15.34842 -14.194991 -1.7359793 9.979013 5.185607 -4.0237174 16.254398 9.807896 22.628958 -11.937135 -3.7645993 2.4774349 8.683819 2.534795 -8.697684 -1.2617576 17.489944 -2.3228993 8.425901 5.089054 14.542233 9.879166 -15.126803 -2.3733966 -2.696163 1.2217759 0.5000839 -2.9605641 9.222626 27.394583 -22.794384 -0.8931064 -12.317356 -2.4704957 21.1052 -3.3994412 -3.9242096 2.1263976 19.108332 17.654875 25.912128 -0.4865269 -31.400497 -2.318199 14.61936 -35.43289 34.894085 20.712683 -5.5009165 24.54757 16.76443 -2.922311 -22.863525 24.175697 32.3066 2.8138607 12.399265 0.7852781 34.075676 18.907166 -5.8259916 -5.4415426 4.1955056 19.241123 35.842384 -28.680035 -9.381042 36.068344 -28.94924 4.1869154 19.140388 3.6330879 -26.247803 2.4782426 -8.879869 8.410707 25.625748 27.095165 32.75455 -12.367024 -22.87459 3.4697423 -25.348757 -13.499487 12.69599 -11.647591 35.68618 18.604801 -23.362076 1.8965032 11.657001 18.586143 11.378733 -7.988579 -0.35189676 -7.857053 32.164265 15.116435 -5.15911 -11.383292 -0.19641396 0.66408795 -12.216832 -2.3653653 14.571396 1.3602809 -3.2712927 -5.2713313 6.190801 3.3965383 17.578768 20.061682 1.368757 -2.295799 -7.770265 7.0120664 2.5672882 0.26985866 0.29124787 0.3158254 -12.376262 -11.150205 14.810193 23.122566 5.5274625 -0.13174546 1.8559159 -2.7519445 11.815004 15.497822 1.6074433 0.97697794 -1.2766341 -2.4447994 -2.410464 13.261104 -7.130347 6.4876986 16.347569 -3.2053542 -4.0320406 -6.7158275 -11.092256 10.876486 -24.86943 -12.836951 -8.796075 0.4037286 -0.16293734 1.524448 -1.4185728 13.916097 -6.8869576 -7.8064427 0.45814878 2.5277553 26.874693 -4.156307 -6.715929 -6.0747046 6.2674828 -2.4398565 -0.7837287 -8.050191 16.852676 1.0796914 5.3187056 -8.455505 -4.8344417 0.14744791 17.43857 7.7594013 4.0510454 2.445011 -0.25468123 9.628745 7.912828 -26.986164 -9.528894 -5.017186 -3.7467117 -11.448054 -2.5477786 -5.5717616 10.1447735 -6.1588116 7.0958605 0.9069441 15.408282 -7.72833 -3.1718314 5.315306 15.704768 -0.63461816 26.712751 12.919399 -2.7012694 -18.258326 4.3068237 3.109109 0.7628376 -10.032428 -9.357462 -1.0818169 18.479107 -10.890135 -2.4565969 -9.431339 14.169419 -1.7335794 19.793402 -0.8716273 22.541893 -6.3340573 6.6825175 -24.228182 -0.8605207 7.460956 9.5318775 11.568659	Oscr#20-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#20-CoA; major species at pH 7.3. It is a conjugate base of an oscr#20-CoA.
76935	-1.3341652 3.249225 2.1375716 -0.07988765 -0.24241231 -8.705336 0.07320753 -1.5467725 5.3608723 1.6396704 -0.29666543 -2.8730762 -4.3265405 5.155481 2.5857933 -0.72800034 2.6208365 -3.4517872 -10.992644 5.606243 -2.034308 -6.026935 -4.176944 -1.9265295 -4.745138 0.69086057 0.2822212 3.0272334 0.871081 -2.4450867 1.3189209 -0.5769953 1.583618 4.647425 7.9812574 0.11233152 -2.4140809 3.9887528 0.9363411 -0.507857 -4.86066 2.2037163 -1.0239186 0.2506293 -0.72005725 -0.5608827 0.07442978 2.2202957 0.20761591 9.223847 2.8705785 -1.9029102 3.8944707 -0.11995566 5.8725963 0.61153233 -1.7295427 3.5641453 -1.8070879 -1.2792839 1.3690997 -3.5514905 0.15875295 2.9888794 -2.2053525 -1.1643472 1.281226 2.1511827 -0.5542448 -3.544135 -0.1111165 2.2869322 -3.45769 1.9897847 0.6767084 -2.8351445 -6.764659 5.5893407 -1.2176973 1.3840185 -3.33316 -3.3085399 -2.2889087 1.0958015 2.0496528 -0.9080312 3.895532 0.15891764 3.5614192 -1.6384801 -0.6182404 -0.09821656 0.3787108 0.99752265 0.21420512 -1.5744565 3.58723 2.4463375 0.54412043 -1.9723709 3.689476 -0.6050929 -5.778342 -0.27484697 3.9255917 2.5843344 0.22475207 0.19343239 0.6331066 1.6266905 -3.0071664 2.093914 1.7994742 -1.5009829 6.614295 -4.2408257 -1.5491526 2.1186585 4.3859973 2.61817 4.2734094 1.318943 -5.1520486 -1.219467 2.1577983 -8.5102825 6.4084163 2.7947204 -5.962999 3.853635 -0.13195972 1.9055344 -5.0073934 6.4828563 9.248037 2.1117964 3.0261197 -0.6343456 6.5619683 6.140825 -4.1067295 0.40059128 1.2340649 0.855967 9.524846 -3.2087536 -3.9941163 6.655889 -5.705455 1.4636887 4.1698546 1.5227588 -4.712909 2.0037262 -0.44187832 3.2262976 7.4434905 4.0329857 8.296943 -2.4079518 -7.8516154 0.7480031 -3.0160577 -0.6667034 2.8489835 -1.3851821 12.540354 3.5418766 -4.443848 0.21314575 4.022261 5.295239 3.4808187 -0.8526396 -1.3008108 0.55297637 5.297194 5.414148 -1.1155307 -0.39434373 -4.5202494 0.91064936 -4.1392803 -0.17726526 0.9488101 -2.3438835 1.5467257 -3.2078524 1.1515055 -0.31716213 2.6368594 2.114088 0.9977462 2.5404537 0.4340817 3.4623888 0.968558 -0.096586555 1.1243756 0.8790165 0.8273907 0.004355386 2.645255 5.886936 2.2759125 -0.38609233 -1.28725 0.78953683 0.37784857 3.9527688 0.8152691 -0.7939192 -3.7853515 -2.0913286 -2.564019 3.1150808 -1.015782 1.3789378 2.3437946 -3.0501378 -0.72142386 -1.5923808 0.20082527 4.277354 -1.3618851 -4.4013567 -3.872777 0.90500194 2.2926154 1.1783838 0.82742727 1.2352723 1.1402346 1.0181706 -1.0716503 0.46841708 4.6519737 -0.10961771 -5.806106 -2.6512372 -2.2115302 -1.1795254 -0.96716356 -0.49057496 3.5823889 1.3951497 0.45825252 -2.6631749 -0.8278791 -1.2671493 1.1988764 1.2807207 -2.556496 2.1980069 3.6193526 4.114866 -0.27050883 -6.173669 -2.9234798 1.6024144 -3.9220479 -2.1743681 0.7389389 0.34939337 0.7975466 -1.8286669 3.0920057 1.5487703 3.4029062 -0.38598636 0.3811521 -0.23326553 0.2094061 0.3564526 6.5930953 6.006843 0.06806883 -2.5967689 2.992536 2.5762608 -0.18443796 -1.2472131 -0.18073335 0.33178398 4.30651 -3.7363775 -2.2192202 -1.8353658 5.0467353 1.5022544 1.4679961 -2.2334535 8.014157 -1.1711295 1.5878133 -6.007131 -1.1363554 -1.6305254 3.3266022 2.6195717	Methyl alpha-D-galactoside is an alpha-D-galactoside having a methyl substituent at the anomeric position. It is an alpha-D-galactoside, a methyl D-galactoside and a monosaccharide derivative.
6347	-0.02306959 0.31847635 -1.2687477 0.3709275 -1.0248723 0.52756995 -0.8877058 0.33178088 -1.0330715 1.2970072 1.0218195 -0.9132903 0.906477 -0.5833719 0.24990676 -1.259623 0.3857634 -0.09720048 -2.2343366 0.7312946 -0.13995282 0.43386722 -0.89392066 -0.343344 -0.57257485 0.239867 -0.31088015 0.35690442 -0.34706414 -2.1913798 -0.6930331 -0.10292832 -0.06775482 1.3890647 0.94130117 -0.4580106 0.03552047 0.23756215 1.2214024 -0.45677572 -0.5262645 -0.23456368 0.060797177 -0.18976705 -1.1394007 -0.0145666525 0.82291925 -0.8923582 -1.4070144 -0.4003739 1.1268861 0.26858002 0.20524023 0.58499765 -0.09792332 0.36582416 -0.38511658 -0.8835836 -0.1411985 -0.38029122 0.42554787 0.27197582 -0.057346098 0.40652964 -0.9654933 0.8026079 0.70299494 0.03930562 -0.11547121 0.46186104 0.4300536 0.8307385 -0.6156317 0.045320764 -0.79061675 0.01197733 -0.49210912 -0.26544082 0.5082548 1.5057826 -0.15416698 -0.49373963 -0.5170884 2.202003 -0.5163466 -0.6031339 0.19297007 -0.12781718 0.9464406 -0.09903015 -0.022113468 -0.9323168 -0.2795231 0.18026385 -0.07580194 0.3172695 0.8223855 -1.4426131 -0.5028084 0.3876827 0.14906444 0.36638042 -0.34681147 0.30236545 0.08982667 0.086523816 0.5776984 -0.40672782 -0.6894534 1.0124745 -0.80502266 0.5043683 -0.1323083 -0.16265696 -0.20472632 0.760066 0.1446622 0.1207055 -0.16872251 0.8356299 -0.19025543 -1.1598403 0.020192169 -0.09995023 -0.17012589 -0.41371545 0.9233401 0.8493792 0.5033933 0.82820666 1.3346226 -1.272099 -0.5624653 0.41232944 0.24504036 -0.88165975 0.46731514 -0.44111234 0.55559087 0.36850238 0.2191398 0.37102818 1.3216863 0.31729406 1.0327712 -0.2672488 -1.6952127 1.0914607 -0.4765178 -0.5327569 0.46266156 -0.44367358 0.51825094 -0.113300905 0.04347691 0.17474738 -0.10951204 0.53737795 -0.4136934 0.11061405 0.08987834 -0.2911592 -0.3974786 0.894768 0.46978652 -1.382432 0.8262267 0.72540367 -0.59820765 -0.026256531 -0.46122205 -0.19040333 0.51705927 -0.22402813 0.85149914 0.0035294015 0.8752329 -0.2546322 -0.69555557 -0.5607479 0.48766556 0.5150583 0.263523 -0.0422623 0.18984468 1.0633086 -0.89926684 0.37193316 0.054193582 0.47370934 1.7701113 0.86884356 -0.108147144 -0.27112287 0.019783586 0.25367832 0.63067687 0.63501716 1.2073592 -0.21227631 0.42282748 -0.8223442 0.6190891 0.4203059 0.30239868 -0.093339056 -0.24365187 -0.6292775 0.05610895 0.22015882 -0.52520597 1.4549218 0.76890534 0.08996265 1.7134223 0.42932105 -0.77267706 1.133812 0.16525954 0.9253069 0.73245 -1.0708529 0.061406225 -0.35559618 -0.9706633 0.52325886 -0.26662064 -0.936376 -0.21044576 0.80679065 0.08301227 1.2599723 -0.4038248 0.4674617 0.12569186 0.6256178 -0.3135122 0.6706826 0.11992693 -0.41758555 0.58903456 -1.6646813 -0.6808464 0.32623917 -1.1997546 -0.35984945 1.4162196 -0.36645138 -1.1321375 0.2271107 0.41199607 -0.09464598 1.6291573 0.9752312 0.3347391 0.75883806 0.2781878 -0.9018209 -0.048970964 -0.8832203 0.001976326 0.22217698 -0.8690158 0.052132737 0.1567744 -0.7348627 0.41172123 0.18739292 0.85475326 -0.3940117 -0.75180864 0.16715294 0.1454947 1.2031705 0.87663054 -0.7329213 0.46526313 1.2210536 0.29176754 -0.7196277 0.047003582 -0.96104604 -0.8566981 -0.057279974 1.3481886 -0.28539786 -0.8059083 0.27793944 0.2192981 0.7072792 0.70857054 -0.30711073 0.82763356 -0.37900102 0.66760755 -0.3412351 0.13035254 0.6801871 0.53902835 0.08545016	Isocyanic acid is a colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology. It is a hydracid and a one-carbon compound. It is a conjugate acid of a cyanate. It is a tautomer of a cyanic acid.
6076814	1.190485 1.187098 0.9976925 -2.2709024 -2.5613828 -4.161576 -0.96160394 0.9770692 -1.4720814 1.6117277 4.4067745 -1.6926464 1.6655958 -0.88118905 0.3913567 -1.6382695 1.2340158 0.0075111613 -3.4024255 2.0669541 -1.797282 -3.0197663 -0.52116203 -3.8338475 -2.1695504 0.7759564 2.3624442 4.2138066 -1.563754 -3.0319858 -1.8550985 -1.872082 0.4156353 2.4073775 3.3486228 2.072111 0.97727334 1.6511779 0.99759215 3.3199444 -1.0085003 0.041844513 -0.19110763 -0.6404993 -1.0212097 1.7601054 0.014302164 -0.7002469 -1.7156996 -0.08920301 3.260304 0.4975804 0.07356314 1.9882035 1.0569504 0.6486378 -0.60619724 1.2340757 -0.19056657 -0.5696924 1.1191992 -0.117053926 0.07197512 1.0457344 -1.5999873 1.0354483 1.5547441 1.1968658 2.1713598 -2.0611477 2.7420328 1.5536096 -3.4364467 -1.0461928 -2.3825104 -1.5165055 -3.8870525 0.9711468 1.4193165 2.115342 -1.8219743 -2.8196366 -1.4197665 1.650634 0.8023528 -1.5396435 -4.0408473 1.1239177 0.526379 0.4788583 -0.13173862 -0.0701779 0.33225316 1.8877683 -1.1627882 0.3110913 0.80296355 -1.7556646 -1.9846824 -0.24994041 1.8434558 -1.5737442 -1.7975253 -1.5169016 -1.1397606 0.27895254 -1.1033443 -1.0194783 0.69222105 1.0610261 -0.52652675 -0.47165966 -2.6230257 -1.974957 2.0130546 -0.52133495 -0.95482564 1.9546139 1.0927763 2.2003732 2.8531237 -1.8862205 0.9751655 -1.7635123 0.8360102 -2.3177297 2.83029 2.7467666 -1.6697556 0.54181075 0.004402913 -1.3048081 -3.4330623 1.2645139 1.8341104 0.6420841 1.0691776 -1.5107753 4.431622 1.5268162 0.78215486 0.18122561 0.021169033 1.8260884 2.758557 -4.5215683 -1.9239941 2.2609696 0.8433722 -0.52036136 -0.90533113 -0.14962149 -1.9167068 -0.48857075 1.4198709 -0.0807876 1.3505359 0.71017116 2.4302218 -1.1430575 -3.336642 1.5514702 0.9577241 -1.3791184 1.051794 -2.3752613 2.911864 3.1426253 -2.1791751 0.22578165 0.05830589 2.9131064 0.3134911 1.1393039 -0.22159207 0.08878514 2.6521585 1.7771935 -0.058909133 -1.4141107 2.0145295 -1.977685 -3.6545017 0.30464995 0.27022868 -0.37554848 -2.998018 0.66962695 -0.30427146 0.69332343 2.9364598 2.7536318 1.6964061 0.2538184 -0.7835194 1.8698566 4.1874156 -0.59167254 0.8059084 -0.25778437 -1.862499 0.39267096 1.0460675 2.549454 -1.3366454 -1.4560838 2.0970228 -0.6851076 1.9448093 0.07118192 -1.1217206 0.90431833 1.1862031 -0.90876186 3.3290415 -1.1181991 -1.5071596 -2.4104762 1.1639186 0.6823692 0.80864394 2.1675642 -3.2232194 2.2028937 -2.1166196 1.1304662 -0.58606017 1.4756352 -0.34017453 0.87336534 0.466716 1.9509866 -1.3301967 -0.20157133 -0.25259912 -1.7202113 0.85507786 -1.8751495 -2.559152 -1.0216492 0.5120105 -0.5645605 -1.7249151 -0.5108005 1.1463549 -0.22634366 -0.5009287 1.2174642 -1.6834587 0.4498522 2.346708 1.4722571 -0.9056816 1.0960815 -0.71250975 -0.90186775 2.5068467 -1.5101179 0.62134975 -1.6898156 0.7539856 -1.9150738 -0.23556894 -0.90071344 -1.4800869 1.4209967 2.671431 0.28455034 1.321645 -1.5595104 -0.16326252 -0.029774893 2.7332206 3.63927 -0.09877005 1.6606541 0.7130778 0.13031746 -1.458181 -0.28445056 -2.678823 1.9959807 -0.56200635 -0.6637113 0.23136963 0.3557457 0.6344377 -0.72317743 0.53814894 1.2514249 3.4095092 -0.45199 0.5913116 -1.3375348 -0.9355356 -1.5495843 -0.64656854 0.047300965 3.458353 1.3171216	Monosodium fumarate is an organic sodium salt resulting from the replacement of the proton from one of the carboxy groups of fumaric acid by a sodium ion. It has a role as a food acidity regulator. It contains a fumarate(1-).
45266606	8.296424 19.843147 7.1727524 -8.31971 4.5573583 -24.851017 -3.8799582 16.307476 5.2675037 14.870354 16.25954 -12.647213 -1.4320164 6.668239 5.1283174 -10.883605 5.725003 -1.8692582 -29.427633 12.364401 -21.953407 -20.323938 -20.431917 -16.91034 -17.41953 7.0101266 5.41841 17.603508 -7.8269734 -15.476654 -2.9070702 -3.8256924 2.3014414 14.478836 18.376526 7.9581394 3.7750015 19.168484 0.31301063 7.390475 -14.764417 0.12513451 -2.3142862 -6.943241 -16.050913 1.5143292 8.584421 -1.5147198 -5.3995337 6.516825 24.246168 -1.8910049 14.136903 10.966428 20.024117 -4.1956654 3.2465045 -1.9371116 -9.050803 -10.786002 6.3818083 -11.070203 7.66122 11.768736 -3.896613 1.0908526 8.649455 1.2006469 6.5671678 1.9913404 2.4060767 9.502434 -20.317965 5.552364 -3.185609 0.73040354 -21.0912 5.955684 5.9309053 6.3446107 -9.666692 -12.846279 -2.3182552 6.5866127 4.0057874 -3.2130518 11.364559 9.77062 14.083928 -6.6720147 -4.743289 0.1117557 5.732236 5.149599 -9.360723 0.6208759 16.017675 -3.649413 3.7978895 2.47062 11.01007 6.9932685 -11.626078 -2.8826025 -3.7487237 -4.917008 -0.8668023 -3.715646 8.326146 21.949207 -17.349428 -6.2426734 -12.279595 -0.7440991 15.794255 0.5299226 -1.6604675 -1.120603 13.978616 12.125686 18.977648 -4.75656 -24.380184 -2.1574368 10.95467 -22.798325 28.472656 16.090824 -1.9281889 19.526333 12.457824 -0.18239674 -18.977827 19.091606 24.624231 3.2853827 7.449854 -1.088704 27.733997 14.510277 -0.11306113 -6.8977213 3.2607925 18.126678 27.474026 -23.225021 -2.9211116 25.546366 -20.879953 3.3713355 13.976901 1.9706652 -22.463333 0.51911473 -3.4179678 4.7637277 18.749004 20.139309 21.600004 -10.32473 -14.592844 3.8742223 -18.878412 -12.2535 7.6705947 -14.329028 27.040152 11.986158 -19.086786 -0.6122979 5.6990175 11.6143875 11.762476 -7.195264 2.44134 -7.4094577 23.624662 10.768003 2.9917672 -6.264015 4.3502183 -0.9397088 -7.8943596 -3.7333946 11.484929 -0.8591371 -6.2134447 -2.5390573 4.015827 -0.2830059 16.33627 13.885714 3.2012239 -2.8828797 -10.19205 4.1991587 4.498719 -3.1430914 -3.1133118 -2.3720694 -11.993713 -11.985573 11.514724 18.570988 1.3631834 3.0948026 4.507292 -2.6691 14.452511 14.596651 2.5341005 2.9734507 -0.69104874 3.3264735 0.7213946 10.394129 -5.594305 5.246744 14.235331 1.0709907 -1.4077306 -6.004252 -10.19724 8.152556 -17.75771 -10.160757 -3.307951 1.0242511 -0.24116471 -2.312439 -1.5819482 13.6586485 -5.650192 -7.6043015 2.7877982 1.6504918 18.463505 -5.848583 -2.2470984 -4.820812 9.729236 0.39886913 -2.5051723 -8.2195015 13.067561 -2.9157107 2.6782353 -5.033343 -3.6821322 -1.9184515 14.766037 9.290885 5.1682925 -0.08832399 -2.8876796 8.6558 5.9267836 -19.766804 -3.2055354 -5.021929 -0.54342544 -9.745448 -1.9349351 -5.217136 5.1267924 -3.294597 5.4137588 4.8598447 9.8983345 -7.045664 -1.6558034 8.021864 16.135305 1.8677175 22.46993 2.4877636 -0.041018207 -13.164405 -1.4065903 3.271312 0.75478435 -6.996752 -9.689089 -0.2510566 12.507428 -9.928849 -0.12022145 -8.314389 7.447418 -5.58574 19.47765 0.5723347 14.798505 -6.4077063 3.8766098 -17.440493 -2.979506 9.058122 7.485369 8.748505	Itaconyl-CoA(5-) is pentaanion of itaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an itaconyl-CoA.
53481024	-0.36774358 5.4659247 2.094304 -0.3194819 -0.48500586 -14.329913 0.5710318 -0.81811833 9.408878 3.5025854 -1.049395 -4.2811036 -7.0206976 7.105351 3.2459123 -0.27565533 4.6862845 -5.923167 -17.694202 8.37572 -3.8446681 -10.8433 -8.382891 -3.4903316 -7.594508 1.8117865 0.8777199 4.9916778 2.0241737 -3.4135797 2.7111309 -0.54582775 3.0774806 6.6727057 13.400451 -0.808646 -3.4283533 6.493909 0.69361615 -0.47205752 -9.883666 2.6334915 -0.8038951 1.4528718 -1.8161027 -0.0976404 0.31156325 4.3139386 -1.9443728 15.258106 5.0714054 -3.142735 6.6170135 0.045966573 10.210723 0.924564 -3.1711614 7.2703686 -2.6489434 -0.85357803 3.4051576 -6.3336415 0.19790268 5.0232115 -4.069386 -1.3589696 2.7525682 3.879733 -1.1219316 -6.9652753 0.22169589 3.2767267 -5.5814295 3.2340972 1.4944407 -4.8731537 -11.728718 9.2657 -0.10008911 0.9541051 -5.934487 -6.1081667 -3.0155425 1.7366579 2.4696405 -1.7422596 6.936751 0.81430966 5.871796 -3.3423495 -0.2627448 -1.6693288 -0.91265213 1.2416071 -1.4636507 -3.1523898 5.8720284 1.8248012 -0.14256473 -3.4111218 6.6018815 -1.378461 -10.06633 -0.74728906 8.852212 3.5372715 -0.545354 1.6104134 1.2179856 2.6818156 -5.366932 4.5441413 4.364328 -1.7965236 11.8813505 -7.490417 -3.376208 3.6512547 8.223255 5.4945793 7.0414395 1.9660811 -9.154085 -3.4707158 4.090107 -14.244529 10.447605 6.3747635 -10.232397 5.409232 -1.0990709 3.1771703 -8.396254 9.823592 15.790367 3.3955247 5.172484 -2.6333797 9.964263 9.852429 -5.0024185 0.8138381 3.5297668 2.3872135 14.674157 -3.7619803 -6.158701 10.891003 -8.993358 1.8111333 6.7145 2.7426035 -6.3652472 2.2882757 0.0101515725 4.8533254 13.723617 6.676543 13.187337 -3.6902947 -13.021826 0.4886647 -5.4749045 -0.61427885 3.168833 -1.7220634 20.68058 4.9384556 -6.7060685 -1.1743395 5.9636474 7.8512096 5.634564 -2.055257 -2.172163 1.6015264 7.8267207 7.798428 -2.2341197 0.49495405 -8.318562 1.1294546 -7.994486 -0.2332174 0.96671945 -2.8168335 4.7075114 -7.309261 2.161394 -1.3960488 4.7271304 3.4347734 1.579264 5.170705 0.2156184 6.3830833 1.2459815 1.1514082 1.4692532 1.1298528 1.4406186 0.0014502355 4.157745 9.372543 4.612523 -0.16406347 -1.4932141 0.1582456 0.13889357 5.960615 2.2142923 -1.6303754 -6.22674 -2.5285616 -4.1234007 5.9936876 -0.25574657 0.40362725 2.8577049 -5.6553164 -1.0360868 -3.036236 -0.5945987 7.399194 -2.0356376 -7.967742 -6.6792674 1.7122285 3.7806432 1.3089046 1.4246448 1.2492678 2.8171258 3.1089664 -2.292916 0.55738217 7.6857715 0.4373498 -8.968674 -4.1754746 -3.6643424 -2.9882364 -2.0464354 0.21119584 6.751825 2.0175307 1.109549 -4.5279317 -1.9988909 -2.4753873 2.4198265 2.4686391 -5.276769 4.5788336 5.2529306 6.8423696 0.31800628 -11.429272 -4.850108 3.3221006 -6.2995515 -3.823656 1.9430383 0.08346681 0.4822495 -3.2509484 5.1529675 2.5473602 6.301913 0.2553477 0.83398044 0.490259 0.102478094 0.5170274 11.627157 10.438512 0.25354457 -4.940442 3.961723 4.6980968 0.9194971 -3.5274286 1.0726874 0.23641235 6.4290967 -7.269927 -5.3839865 -4.3095045 8.302613 3.0383499 1.781832 -4.451027 13.514427 -0.5364339 2.6816802 -10.983891 -0.82228434 -3.6657288 5.5903583 2.8538961	Beta-D-Galp-(1->4)-beta-D-Xylp is a glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactopyranoside.
3015486	-1.3492762 1.0631325 -1.6464661 -2.7494512 -2.3299117 -3.4039552 -4.4215693 1.5597532 -1.3451387 0.73521775 5.595851 -2.5823712 0.8401413 1.9472686 1.5885977 -0.12508246 4.737052 -0.455042 -8.642632 3.1357076 -4.3190966 -3.8805516 1.149355 -5.6418557 -1.4459679 -1.0985249 0.58816695 6.639886 -1.5909536 -4.094965 -1.4160898 -2.3939462 4.77931 6.9813924 0.20561184 5.8726187 3.7983754 1.0393873 1.4499763 0.8617198 -2.107919 0.49133426 0.2593726 -5.3123045 -1.2080638 -2.026601 5.7021294 -4.8102465 -0.7563623 4.3009562 4.6766005 0.085664235 5.264563 2.574338 2.8733368 3.9879556 -2.5526724 -2.5721962 -2.7953682 -0.6170564 1.2633606 -0.7668236 1.972914 4.3019476 -2.4506023 0.78423417 3.195532 1.6351005 -0.332044 2.7482276 1.7247038 4.662041 -3.2862353 0.76447165 -2.1115735 -0.11678815 -3.0178895 1.5337741 5.9718523 5.0939274 0.07926738 -1.9336368 -0.12803368 1.6954204 1.2746762 -2.5494733 -0.12012891 0.42517528 6.2749443 0.15384495 -1.9345008 -3.6169515 0.46463484 4.293807 0.47906655 2.511047 1.1152824 1.3332263 -3.7682624 0.22335249 1.7855769 -1.619452 -2.7512193 -1.8786641 0.14895958 -0.14308625 -2.3547785 -0.9856112 0.79615366 4.3712974 -2.3267777 -5.0126376 -4.035954 -2.766942 0.3739079 -1.69163 1.9457252 2.6203737 -0.8767755 3.853086 0.5917728 -4.21348 -0.18895239 -1.9158115 1.9347553 -3.3736918 5.587282 3.7817228 -0.112022705 3.4728978 3.7583785 -1.7839546 -8.214185 4.490741 4.499071 2.2336195 -1.4855218 -0.11003091 5.233067 3.8884907 -2.5622325 -1.9947681 -0.41436386 1.4518393 5.4730945 -10.145694 -3.832955 3.2350795 -5.193038 0.52461535 2.8553247 -2.8811042 -5.965096 2.2337165 1.8419161 -0.35451746 3.4743383 -0.3117884 0.33561888 -3.9435854 -1.744463 -0.9068125 -3.944494 -2.3381429 0.8831375 -3.4699607 8.562477 5.104285 -4.903025 -2.0839508 -0.45429713 1.0884495 3.9910107 -0.89223284 2.9450862 -4.5863276 4.3176794 2.534574 -3.4320874 -0.57989305 4.783521 -0.21345939 -3.3619716 0.5663613 2.8212757 0.65355724 -6.2122126 3.585742 -1.3722792 0.6134995 6.656077 0.42132723 0.851109 -1.9192604 -0.8818307 -0.6552262 2.9239275 -3.1112983 0.043266267 -1.3229197 0.5970324 -4.8187 2.3975604 2.0673733 -2.8037014 1.0858608 -0.4348614 -0.82131815 2.8884573 1.2557299 -0.93523175 4.7878795 1.8026317 -0.21454293 5.36785 1.646601 -3.368831 1.2350309 -0.46396202 2.1816823 4.17127 -3.7340946 -5.056997 -1.0790267 -3.8034394 0.9920221 2.8169227 -3.6251462 0.924218 -1.2473363 2.4933767 6.4112277 0.7198403 -1.4180893 -0.15176815 2.144861 0.029686216 0.774724 -0.5612906 0.5108912 1.8211174 -0.9334763 -0.3692677 1.5277517 -2.7602072 -1.130914 4.7101555 1.4523184 -5.0772085 -0.0019325307 2.5289807 4.789554 4.3817863 -0.34394142 -5.137804 -1.2215285 2.3824854 0.13025898 2.156804 -3.1920576 -0.5723715 0.25922137 -3.3356938 1.3551973 -4.7308383 -1.001029 -0.20327413 1.3376895 2.1068528 1.0969716 0.8469676 -3.563494 1.8760645 6.642472 6.3703237 -6.4360094 -0.4896164 5.8875065 -1.7259127 0.60200727 -8.129964 -2.465915 -3.5281115 3.1984665 1.9949322 -0.40296328 1.024663 -1.1676105 2.6666927 -0.5203449 4.139438 1.8997865 3.711032 -4.954602 1.803132 -3.6302176 1.4190009 3.8362803 0.94899184 1.3630153	RH-24580 is a methyl ketone resulting from the formal hydration of the ethynyl group of the herbicide propyzamide. It is a major soil metabolite of propyzamide. It has a role as a xenobiotic metabolite. It is a member of benzamides, a dichlorobenzene and a methyl ketone. It derives from a propyzamide.
56655720	1.9741286 9.15893 1.418822 -3.307238 -9.006007 -13.717145 -4.702288 -2.010507 13.458935 10.614622 12.107119 -10.055708 -9.613578 20.014175 7.360683 -3.7723098 22.501059 -6.3959484 -28.385971 9.018457 -2.84049 -29.43126 -15.34711 3.2775838 -12.103558 2.395507 -1.5262668 17.496151 -0.29224974 -14.517524 3.4092665 -3.2138424 -1.0198749 12.225691 19.945068 1.6558548 -5.6707587 13.515621 -8.82054 -2.362958 -11.789944 9.553478 17.488655 -9.575658 -3.7332082 -2.5196612 -0.9155158 2.3912578 -1.8611797 11.893345 11.358543 -11.232379 12.003994 1.5732468 6.9685626 16.747206 -7.088977 13.318503 -4.024259 -2.7741382 14.408621 -10.168519 -7.1377187 22.430925 -9.404525 -7.9296966 9.568629 11.855093 -1.9301177 -7.397853 -9.185687 0.57979584 -16.14341 0.6692474 9.032588 -5.626501 -6.1255274 18.757107 6.0486712 12.397703 -4.5122843 -3.9494612 -2.6248996 13.633804 2.9133165 -6.725862 7.044376 -6.113806 15.963772 -7.3504033 4.282394 -0.7247 -5.55321 0.86707866 -3.6599002 7.776789 6.2786617 10.893421 -9.73539 -5.427718 5.4125433 -16.04242 -14.678667 2.518026 14.996827 10.082651 -3.7292976 -11.759436 -3.7150526 10.880902 -13.595649 10.156238 4.7093625 -6.722756 20.233837 -8.707072 -2.9849699 -3.6817791 11.309435 16.125912 8.246038 5.207345 -11.345088 -1.5349462 16.29102 -25.879879 17.286613 5.6096096 -9.541797 14.801496 0.008582473 2.846291 -16.047407 9.097454 26.918798 9.973251 7.0549507 1.7658901 19.653606 19.826715 -9.217525 -2.4741464 -0.89767534 3.8521183 14.4150915 -13.449957 -16.599125 11.799234 -11.870057 -4.6356235 0.6630682 -2.6404335 -18.789875 5.479363 4.216064 2.2050347 13.019053 9.257782 15.716344 -10.029485 -10.452019 4.4751067 -9.664466 -4.9992023 -7.3272257 1.7800604 28.672773 8.293473 -17.72704 -8.086315 8.185842 15.521465 4.883663 -3.434802 -6.645453 -2.5856645 5.718255 13.0969515 -2.4347308 4.4993734 -13.25839 3.7898939 -17.956987 -2.8315084 5.621474 -2.2597728 -13.673494 6.0049567 3.8860018 -0.8226595 13.0886545 6.8730536 2.4085064 -2.9177885 9.65422 2.7211936 13.676566 -1.7177424 3.1629221 4.6805396 3.6806233 -0.7140796 6.703065 19.825384 6.6480355 3.8705235 9.142494 -3.2592726 7.786262 10.460172 2.8844333 0.33027807 -11.975624 -14.177296 2.478947 2.7047567 0.34080812 2.1690845 3.627787 0.8072813 4.413325 -9.507744 -5.2093563 3.82351 -4.2249017 -16.10395 -4.2053823 3.0317318 7.120606 7.50558 2.098769 5.577656 6.1570363 -5.0246253 -0.99325436 1.0414745 8.233148 -1.6306449 -12.880045 -18.28862 -5.9843082 -0.3658712 -11.371481 2.639213 -2.1505988 -4.7995286 -0.9932384 3.9094923 -6.4154763 -10.855121 4.0725446 4.5251427 -8.585338 2.6035023 3.3302538 12.94484 6.264186 -8.322466 1.7466893 1.3175548 -14.47423 -3.9883308 -6.007542 2.361114 -3.880537 -9.876236 8.481952 1.2902324 7.998975 -7.407791 7.245388 -4.3519535 -4.830036 18.04948 14.850869 6.9984856 0.10831249 8.4400625 -0.37570727 -4.0669603 -17.284342 -6.0716257 -1.9636453 5.6926036 5.9776716 -10.4653635 -17.848598 2.70054 19.824755 9.180562 10.806227 -5.988686 30.88844 5.3040943 -5.7492185 -23.6495 4.6846642 -5.459645 8.436146 12.783154	(16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against protein tyrosine phosphatase. It has a role as a plant metabolite and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a beta-D-glucoside, a hexacyclic triterpenoid, a monosaccharide derivative and a triterpenoid saponin.
49852352	0.26721165 2.8631425 -2.4001377 0.24449539 -1.6161903 -4.2058325 -4.1029887 0.7273594 0.63662004 3.5549688 0.60021544 -2.3103998 -0.5286879 3.2223687 1.7020906 -0.7357508 1.3068123 -0.4567613 -4.7678466 2.9070168 -2.8120778 -5.6898804 -2.332999 -1.9348485 -0.31748602 0.8533986 -0.87434363 2.6508973 -0.28285173 -3.7851992 -1.3611159 -2.7069073 1.1818496 3.342232 2.6997077 1.7199346 -1.5213617 2.6198287 -0.6529238 2.4328637 -2.1984816 1.8217862 3.8091109 -0.6827817 -0.25720403 -1.1873388 0.9113407 -1.477526 -2.5457015 2.1664152 4.9239006 -1.6374625 3.5343487 1.478008 1.6208667 0.9606467 -0.6036588 -1.8359838 -1.6276556 -0.37856 1.8032879 -1.8635333 -2.1460383 1.0983683 -1.6777874 0.26042402 1.1050731 3.9334328 -1.4335061 -0.19232497 1.3199638 2.651524 -3.641263 -1.5700194 -1.133086 -2.4365492 -2.1717746 2.0318818 1.6135662 3.7925406 -0.9103554 -3.1580718 0.9829175 1.6577859 1.2335062 -1.980765 0.085660875 0.29149953 2.6018565 -1.5216972 -1.05404 0.66472805 -0.07515739 1.3555044 -2.0546153 0.6307604 0.36395016 -0.4427422 -3.3507142 -1.8363398 0.18569766 -2.5930266 -3.4022305 -0.7822658 3.4381173 -1.4047954 0.65974665 -3.2091064 -0.78163934 0.95493656 -1.8835827 -1.3762273 -2.3161623 0.322326 4.2579107 -0.32708657 2.693962 -0.76602393 2.312996 1.4320078 2.800192 -2.5779188 -3.6496084 -1.6781826 2.245555 -3.3608747 4.70573 1.7180965 -1.5276257 1.182358 4.160612 1.3472611 -3.1445677 1.650264 4.4642005 2.6364243 1.6332393 0.025923446 2.0541644 3.2106197 0.55839896 -1.3573539 -1.3671137 1.6329343 4.1283484 -0.75940996 -0.8782958 1.8401853 -1.0927367 -0.034550697 2.6280663 -1.7907197 -4.236831 -0.57457304 -1.0449078 0.39478368 4.1831803 -0.04067591 0.49693817 -1.5083938 -2.2604113 0.5649093 -1.6377287 -0.55139506 2.3455625 -3.3038101 4.38187 1.4181166 -4.302021 -1.2112886 0.1569518 0.7885894 2.8426137 0.16606301 2.1582427 -1.2375989 0.8708041 1.5183992 1.115216 0.6705165 1.5477166 0.87849516 -3.128654 -2.6552951 1.0238703 -2.6512985 -4.7232924 1.6597136 0.8311317 0.77988154 3.4536068 0.8044675 0.7015598 1.1691453 -2.7628694 0.60142034 2.8257146 0.20535436 -0.14540449 -0.45273858 -3.0105731 -5.122301 0.70595366 3.3155797 0.26459023 0.63138 2.1864963 -1.6949335 2.3294098 1.9939545 -0.22062866 2.5417507 0.48105043 -0.44466928 1.6555291 0.291422 -2.5037682 0.050162982 0.013804734 -2.6344414 0.85994935 -2.9975958 -1.8360046 1.0279454 -3.147634 -2.823998 0.43738192 -1.3639143 -0.20079291 -1.8422365 1.1429992 4.0518517 1.2550814 -2.0466442 -0.19245535 0.68972266 2.5760887 -1.7837713 0.09094724 -2.1110675 -1.03389 -1.3452654 -2.2243545 0.87087935 -1.0131391 -2.8528395 1.31151 1.0551736 -1.5065168 -2.6170883 2.643211 1.7536402 -1.2409831 1.6785347 0.44622082 1.9354428 2.7484694 -2.5811474 1.1740184 -1.5321994 -1.2710196 -1.3250362 -2.8922577 -0.38524148 -2.2673218 -1.4346772 0.9205474 0.39397234 0.03621572 1.0574137 0.7587365 0.99425507 0.81438965 3.1745393 2.1440318 -1.6667176 2.8399084 1.008048 0.20422746 -0.6440227 -2.177823 -2.4804618 0.21769726 1.8374107 2.1473153 -2.770848 -0.21831693 0.88541526 0.46767622 0.1395924 0.7272084 -0.29276922 3.4809105 -0.24777134 0.24638857 -3.207021 2.6949642 -0.68736356 -0.6611951 3.2143478	2,3-dihydro-3-oxoanthranilate is a 4-oxo monocarboxylic acid anion that is 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilate and results from the removal of a proton from the carboxylic acid group of 2,3-dihydro-3-oxoanthranilic acid. It is a 4-oxo monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 2,3-dihydro-3-oxoanthranilic acid. It is a tautomer of a 3-hydroxyanthranilate.
72720442	0.3391182 -0.51430595 -0.05205037 -0.16981405 -1.0799942 -0.23169145 0.535709 1.0574521 0.37067923 1.7479689 1.4823061 -1.2535396 0.1497674 0.2904818 0.7889347 -1.6696749 -0.45472884 -0.61044824 -0.5301235 -0.7988354 -1.3422333 -0.43088564 -1.108478 0.78130186 -0.38260812 -0.31797656 -0.16749309 0.5298669 -0.85757685 -0.41984916 -0.5629158 -0.47426635 -0.2582674 -0.14936468 1.0226598 0.22485775 -0.33105886 -0.14643537 -0.71547675 0.70030546 0.18247592 -1.202003 -0.38431367 -0.21911299 -0.04813632 1.3236852 1.2408243 -0.54539835 -1.4366937 -0.024389371 1.4830217 -0.79549056 1.4085224 1.4365523 0.8120707 0.4449245 -0.2936699 0.19693601 -0.9514935 -0.12782398 2.1043186 -0.7056241 -0.28072464 -0.51793283 -0.7944915 0.70927745 0.85543466 0.7680584 -0.029427815 0.09300028 0.8942173 -0.72983736 -1.8040838 -0.46079028 -0.5706371 -0.544146 -0.02989033 -0.34779975 1.2944 0.37297046 0.0025662743 -0.30724058 -1.2770848 0.48435074 -0.40620086 -0.33250585 0.023954667 0.7406942 0.43259728 1.1129167 0.10639775 -0.10201075 -0.19430044 -0.05826947 -0.8425615 1.2160591 1.6737958 -0.48982018 -0.011352725 0.20814915 0.10818892 -0.24807128 -1.6273571 0.05540946 -0.2526081 -0.68570715 -0.02285137 0.51381356 0.77728343 -0.19266573 -1.6468093 0.76032066 0.4484804 0.32241675 0.08956137 0.84294206 -0.5417626 -1.6482215 0.32822454 1.6529576 1.8045071 -0.5488359 -0.13572565 -0.18882567 -0.13874996 -0.26440918 0.8178342 -0.26069888 0.23763967 0.79784787 0.56058097 -0.4360205 -0.3145473 -0.13117993 0.34008354 -0.6216198 1.806473 -0.05778823 1.2416011 0.37490115 -1.1237437 -0.43613362 -0.42789826 0.23212609 0.1477262 -0.37594572 -0.35259807 0.40535486 0.017501362 -0.48883092 -0.58732146 -0.73997366 -1.8976011 -0.26627442 1.1249095 -0.63985914 0.982845 0.31646127 0.016033355 0.86350083 0.22378203 0.22285023 -1.3303918 0.006639379 0.43772334 -0.47548467 -0.11936067 0.46725994 -0.6227069 -0.5971445 0.8707652 0.7023183 -0.6440762 -0.13741867 -0.39057672 -0.045192227 0.7274794 1.313719 0.64220417 -0.5743767 -0.40542185 0.8821874 0.26973468 -0.6687562 -0.35844433 -0.36436495 -0.36996004 1.1094106 0.7702012 -0.19151372 0.19540724 2.250278 0.3896784 0.5240452 -0.8468145 0.4405258 1.2581282 -0.35629782 -0.14319347 0.5487118 -0.769981 -0.9498312 1.590287 2.1858914 -0.56767833 0.07286523 0.73195004 -0.20603028 0.7888883 1.2735574 -0.947468 0.43718988 -0.6676227 0.18530804 0.3845788 -0.81347823 0.41738716 0.24794355 0.4183062 0.06333138 -0.31333882 -0.7262226 -0.6870305 0.33299792 -0.03167515 -0.5632171 0.4429164 -0.55737025 0.75744796 0.22095242 -0.34375677 0.36622152 0.08924949 0.8580704 0.9115139 -0.5468987 0.46581343 -0.7776776 0.8528952 -0.56981045 0.251344 -0.124684736 -0.40240744 -0.3812418 -0.20499544 0.48468298 0.8404417 0.3947488 -0.5554074 -0.053209886 -0.16079997 0.2865234 0.9739413 1.1151786 -0.07443893 -0.11074105 -0.26691434 -0.35216257 0.6015447 0.43400416 0.6368363 -0.23671807 0.352679 0.4073525 0.024047509 0.21644771 0.45647404 0.69803107 0.7132984 0.7207838 0.79669034 -0.04282255 0.6188281 1.0513552 0.7722722 -0.042577073 1.5174615 0.30186272 0.3993315 -0.28153944 -0.28663415 0.06695872 -1.6681291 -0.42414796 2.0193 -1.4930458 -1.0912011 0.04930415 0.78463924 1.1268241 1.9336876 -0.03223896 0.4782838 -1.0812874 -0.5241903 -0.44755316 -1.1044413 0.6196435 1.7793427 -0.64763427	Greigite is an iron sulfide mineral with formula Fe3S4. It has a role as a catalyst. It is a sulfide mineral, a member of iron(2+) sulfides and a member of iron(3+) sulfides.
86289276	8.438358 24.044891 5.5845914 -9.959067 6.32535 -26.782328 -6.457992 16.188059 0.25392234 17.15783 22.22356 -16.925789 3.0288992 9.233044 6.957974 -10.063533 10.510321 3.7422633 -39.27078 15.015892 -19.22656 -17.771421 -17.834883 -22.675776 -19.298122 10.2828665 5.602605 25.29242 -10.567981 -17.291754 0.24801743 -2.4337864 1.7926468 18.500093 27.591326 12.113671 3.5314174 24.307545 0.12223534 5.912681 -10.20983 -5.2675824 -6.599431 -9.171464 -23.567339 2.1354873 6.527951 1.2656512 -3.6636271 11.888208 24.523352 2.7607212 16.062593 14.236772 19.032183 -9.651282 1.1461767 0.050953686 -7.117999 -16.051477 4.2359204 -17.114265 10.436664 24.513716 -2.211 0.15391177 6.0017366 1.2221045 8.778042 -2.131336 3.0131807 5.6717124 -23.837856 10.959186 -1.6243957 5.3114214 -19.840574 14.902297 8.700553 7.6663365 -11.495739 -8.128669 0.96440107 15.878388 2.7154882 -2.9692144 10.895134 5.7523623 23.12458 -16.1693 -2.677441 0.71138346 13.259703 1.7476494 -7.2463403 -2.3287954 13.99838 -2.4216814 8.082228 6.5504746 12.926787 10.4432745 -15.042616 -2.0775533 -5.402483 2.0872428 2.1749668 0.30784518 10.590003 25.999289 -20.545954 -2.2150855 -19.09735 -6.307401 13.054157 -2.2208667 -8.156233 7.0186324 17.542671 19.814716 25.901794 -0.56840676 -22.11562 0.17176808 16.55895 -33.688084 33.331043 22.941313 -7.213437 27.010775 19.09681 -4.8255606 -20.466301 21.056404 31.521812 -2.888174 10.375618 0.4442068 33.720486 19.241966 -3.6308143 -4.5342784 6.3905635 18.756992 31.927416 -32.639736 -10.110885 32.27105 -29.42283 2.8144596 15.01357 -0.9694344 -28.933138 6.1632714 -9.40584 6.926049 19.129072 25.792463 32.965504 -14.289423 -20.66906 4.8506994 -23.156343 -12.977296 14.883755 -9.761243 30.967295 18.77958 -17.739351 1.5314567 7.6155863 16.852777 11.291369 -4.101718 0.5135467 -5.025273 31.433167 10.459746 -7.4649663 -7.730137 1.5535331 -1.2229134 -9.229732 -1.8519906 20.019024 3.9130273 -3.936762 -5.71314 5.0800653 2.5502188 15.712817 18.523123 3.651108 -6.108504 -2.37695 11.507457 6.6487837 -1.3439527 1.627459 0.2716549 -8.369899 -8.974228 13.906999 15.436878 4.3238206 -0.8870317 2.8541713 -6.5576167 13.296512 10.951204 0.9070505 6.5068545 5.3805003 -3.219993 3.5960183 9.200848 -5.665519 4.5587826 16.589624 -4.3236136 -6.175487 -1.9672865 -12.082111 11.042169 -26.654846 -6.28549 -10.846414 0.3190261 -0.8934713 2.0117872 2.0743194 13.595505 -7.696167 -8.223627 -0.053169936 1.4951499 23.684149 -6.1104417 -8.366544 -8.567602 3.615908 -1.2119194 0.14345595 -6.648467 11.618168 2.0065722 0.4360488 -9.245298 -6.572973 7.4419885 18.89908 7.8602667 4.7214203 2.5432937 -0.07437457 4.5391574 10.604937 -23.507183 -10.59269 -6.3092937 -1.1285303 -12.199248 -7.7188015 -4.996839 8.128527 -2.4730833 13.080102 -0.032433957 13.965888 -8.113978 -3.452423 3.22115 12.251018 -1.0648437 19.376541 14.579678 -4.423622 -12.019737 5.6234417 -1.1708628 -3.1249013 -2.4318204 -10.709545 1.2943192 16.529964 -4.5575433 1.013077 -9.39526 13.30613 0.715339 16.566187 -3.0702229 17.25414 -6.0676584 5.371048 -17.582317 0.33058962 9.232931 6.910359 8.441009	(2E,9Z,12Z)-octadecatrienoyl-CoA is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z)-octadecatrienoic acid. It is a trans-2-enoyl-CoA and an octadecatrienoyl-CoA. It is a conjugate acid of a (2E,9Z,12Z)-octadecatrienoyl-CoA(4-).
77033	-0.661116 6.3707547 -0.39040458 -6.0837045 1.3716402 -8.778667 -5.954369 3.669487 -6.0711727 2.5584254 6.984934 -5.3866444 2.453555 3.649799 2.8798795 -2.7357569 1.9994766 1.434552 -8.101955 4.391805 -5.19654 -2.200214 -0.30082446 -7.216658 0.22068256 -1.8131529 0.3249414 6.381952 -3.2017703 -5.448106 -1.0495824 -3.5655289 1.0033498 2.587524 -0.15803178 4.019225 2.8580887 2.6298683 0.86640733 2.806203 -3.2107198 2.6623714 1.775109 -3.9087598 -4.461361 -3.7966378 5.5864224 -1.6474376 -1.9896615 5.1048236 7.856926 1.9551488 1.510799 3.637269 -0.008449525 -2.1895127 -1.6569823 -4.9731884 -4.3210926 0.9967934 -1.8901352 -1.7243571 0.92946285 3.1200044 -1.7382326 4.283443 0.09434916 -0.85746 -0.16378082 3.54073 -0.61597884 2.857195 -3.526871 2.7155402 -3.1094968 -1.00812 -4.9637756 4.497457 3.1102223 6.7924476 -1.107332 -3.3865283 0.5481347 1.2955527 -0.576209 -2.4192832 2.3385978 -0.73315644 7.7439356 -1.0729163 -0.23461878 -4.5819287 -1.1632667 2.8092916 0.66292095 0.39193922 1.0418866 -0.69312286 -6.854073 -0.0031056926 -1.4267645 -1.5373714 -5.161592 -4.048002 2.491431 0.07675414 0.14482018 -4.9564676 0.45050955 3.1430075 -2.8985913 -5.8588448 -5.8916936 -0.72916985 4.695502 -3.3351068 4.504091 2.6934183 1.1342112 4.5850058 1.2156832 -1.2087808 -4.618591 -1.6970266 8.371101 -7.087197 5.449327 8.453424 2.223182 1.610381 7.959678 1.5927495 -8.18768 4.596714 5.4591975 2.8750067 -3.5979903 -4.5376554 3.6522174 3.0045288 -1.739555 -0.5991645 -0.42251593 4.4431753 11.0932045 -9.112716 -0.40197206 2.1472514 -6.705527 2.4856622 8.6882105 -4.4953475 -10.232869 2.7780325 -2.2894914 0.40900257 4.0791154 1.1620388 3.53326 -7.354164 -5.069531 -0.93130606 -3.4256673 -4.5737777 5.0586443 -3.9899542 12.796161 4.583496 -5.351701 -2.8499875 -0.18013307 1.1671314 5.057033 1.3950789 2.2011511 -4.701026 8.008309 2.7451873 -9.025822 -4.8174796 9.139522 -0.43325308 -6.6427846 1.0772033 4.617914 1.9591827 -6.9215403 3.053709 -1.2798836 2.4789407 7.578304 0.43361977 0.15027986 -3.683127 -5.208336 -2.0564458 4.6435146 1.4369085 -0.14816353 -0.81162053 -2.120979 -10.14924 1.0683205 4.4260015 0.14167608 -0.3630759 2.9568481 0.28945282 6.68894 4.775993 -0.9468947 4.746185 2.5134873 -0.6893408 4.148634 3.1872687 -5.840689 1.3441013 1.9119736 -2.1758127 1.864092 -5.025972 -7.396754 -1.2494538 -9.736506 2.306257 4.4718294 -0.20869568 -1.933446 -0.9721671 2.657363 7.895283 -0.65293443 -3.4723759 -1.374647 2.184587 -0.7589061 0.18452342 0.3185072 -0.46981212 1.5941452 -2.182207 -1.7701478 -0.37867862 -0.2852208 -4.523982 2.6941354 -0.6453234 -5.578262 3.6631064 3.3006997 6.758111 2.5411258 -0.74674416 -4.746777 -0.21668342 4.5939765 -3.6432407 0.8659951 -5.11062 -0.2854736 -3.2601578 -5.7351108 1.1111366 -3.8948114 -1.4599326 -1.8467398 2.1846135 2.5720882 2.8346486 1.1043053 -1.9319354 2.436712 8.059563 10.134538 -4.6540384 2.02039 4.700388 0.038850114 0.20979363 -7.2360673 -6.2491274 -4.678228 7.8239355 5.315534 -1.061993 5.701225 -1.8152368 4.4804826 -0.7366612 5.4633627 1.8021977 6.5273523 -3.213108 1.4220462 -5.4131374 2.2516975 -0.57931614 1.4004225 4.8026376	Ethyl N-benzoyl-L-tyrosinate is an L-tyrosine derivative that is the ethyl ester of N-benzoyltyrosine. It has a role as a chromogenic compound. It is a L-tyrosine derivative, an ethyl ester, a member of phenols and a member of benzamides.
44176404	-9.706915 25.989204 -8.05106 -13.851671 8.131871 -25.940369 -35.855846 14.414489 -18.663155 13.1302805 17.09581 -21.932493 1.2551736 33.872486 19.922405 -9.138676 4.7792134 2.6114104 -26.663036 16.036703 -20.208212 2.0796626 -1.2256883 -21.433464 1.6670451 -3.8382375 -12.478472 19.574705 -8.546754 -14.744952 -7.500953 4.433077 12.679382 5.9464254 -4.751798 16.552853 12.648778 4.3833227 2.4937084 -2.3923433 -10.0418825 13.6410055 8.979086 -11.092124 -10.01851 -14.7074 33.858276 -18.369747 -2.2937305 9.79069 27.351046 0.24884431 14.73045 11.232182 -10.648301 -4.0562606 -11.7556925 -21.285116 -23.172724 1.9267168 -2.7443335 -2.5489805 -4.892043 4.0590706 -2.237995 10.496184 -12.021929 -0.91986424 -10.458977 16.989197 0.0741981 12.714192 -9.057266 1.9955077 -7.8448358 1.5129477 -17.279097 26.17381 18.237024 25.16887 16.149384 -8.881848 15.305593 -1.9564061 -14.305136 -1.1901329 8.983995 -16.468735 27.121367 -11.713153 -12.7931795 -40.78702 -0.26166272 -2.6055205 5.785952 1.1971151 -6.9339776 1.277685 -24.922749 1.9371754 -18.257738 -16.538145 -15.866001 -13.604708 17.241976 2.7806048 0.579592 -18.51184 7.6926184 4.8626533 -11.319085 -18.485529 -18.971403 -15.9757395 25.566189 -18.190254 16.355743 6.184681 7.4482555 22.043907 8.241395 -8.444494 -21.077782 -0.098170206 38.47979 -21.80549 19.457453 19.656094 1.3152533 -3.6441405 20.033525 3.980775 -23.392923 0.20416372 25.70195 15.169262 -14.835366 -27.730988 -2.4321012 17.827982 -6.13458 1.2837709 -3.1409175 18.768555 36.697887 -24.478296 -4.636288 -2.1714013 -30.192543 9.3293915 46.494606 -27.635569 -51.82726 8.16989 -11.184027 -2.9325695 4.5185246 -0.4832272 5.073858 -37.319588 3.193921 -3.1647997 -17.340555 -7.866962 24.18689 -7.355519 37.265266 7.0404477 0.1766679 -11.562073 -4.913119 -14.996415 28.523766 -6.919478 17.24453 -18.875708 10.761479 -8.443333 -18.098959 0.5742755 30.748537 -0.8183545 -17.030428 -11.261379 19.69967 2.202004 -30.689842 13.898203 -12.92769 -2.47828 37.58241 -15.674632 -6.13535 -12.752433 -23.44236 -13.49873 7.713353 -1.3241837 -5.5769553 -7.0111284 12.436974 -40.03742 4.3245254 8.108667 1.7541989 13.304946 -2.8092763 -8.349167 33.224014 12.67183 -3.4645514 37.590427 12.787436 17.00873 21.530657 11.510527 -9.371331 14.060948 -6.7190614 -17.519285 10.596047 -48.67892 -24.53869 -19.798319 -27.388628 8.189046 34.78501 -17.975311 10.0989 -17.855938 -1.4151716 37.35714 17.78214 -14.209494 -11.669618 0.58895284 -11.3738985 -0.57551223 9.5356245 -1.2259488 -1.8641279 -27.836143 -21.01816 3.0100899 -4.0382648 -13.958167 20.394234 -4.072222 -20.53923 5.653525 5.15073 22.065245 22.421267 -8.292901 -13.256701 5.3540454 19.752687 -15.25486 -0.5928628 -31.046478 -8.319036 -7.4451694 -31.196884 21.869194 -32.244564 -5.2418756 -15.866468 2.4170399 -2.1574285 23.704252 8.190676 -4.0553393 10.5363865 34.404163 45.261494 -19.430668 16.989038 20.97272 -2.6375933 -2.750562 -22.410822 -32.459927 -13.161463 30.257 10.561472 -10.511635 20.444729 -7.0978985 15.735541 -6.778562 3.1496208 11.237877 18.674116 -13.182331 12.910412 -11.195653 5.326221 6.789223 -4.834884 15.72777	Tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II) is a ruthenium coordination entity consisting of ruthenium(II) bound to three 4,4'-diphenyl-2,2'-bipyridine units. It has a role as a fluorochrome.
164619	-1.7668637 3.880183 1.2196633 -0.22889796 -0.44327337 -9.263695 0.8724005 -2.2346058 5.627277 1.3088174 -0.86695427 -2.8844402 -4.8196754 5.8906083 2.3846407 0.63122505 3.2053883 -3.9946706 -11.50855 5.589843 -2.306678 -6.861501 -3.182955 -1.5683271 -5.1176586 1.6134009 1.0396645 2.8666716 1.7095176 -2.3171568 0.9640962 -0.29133287 1.8416657 4.965624 8.580981 -0.068600476 -1.9595739 3.7205412 1.1452074 0.34168044 -5.211509 1.5747356 -1.6237056 -0.10199362 -1.2463135 -0.3880834 -0.133412 2.462902 -0.46388257 9.843169 3.2846787 -1.3179749 4.300631 -0.62844056 6.901679 1.0290852 -2.211817 4.5210543 -1.8560511 -1.1563067 2.647107 -3.9634998 0.5768808 3.0193622 -3.2282069 -0.7235701 1.3542064 2.907095 -1.4881554 -3.8843825 -0.014355317 2.0979517 -3.8872805 1.7234832 0.84253377 -2.9216979 -6.9807673 5.5494566 -0.35565343 1.4420903 -3.5277371 -4.3039074 -2.4090564 1.5483906 1.7391664 -0.98067003 3.783262 -0.17549567 3.5841413 -1.2551787 -0.6265694 -1.1867044 0.00038179755 1.4819794 0.48933756 -0.8640027 4.1062803 2.465903 0.4329214 -2.4924135 3.902817 -0.81421757 -6.2316737 -0.328021 5.1801963 1.8070571 -0.060658056 0.8125817 0.55210745 1.0694026 -3.542927 2.270839 1.9925966 -1.0159435 6.3426147 -4.68296 -0.8026667 3.1987133 4.597929 2.5884085 3.8938549 0.7253538 -4.904648 -1.712346 1.5653393 -7.9457965 6.395476 3.128227 -7.0458984 4.176658 -0.35538644 2.5230815 -4.8495636 5.581989 9.80613 1.9752357 2.6641064 -1.9616203 6.5756574 6.105055 -3.5012662 0.78180504 1.3055533 0.019928008 9.13893 -2.4181204 -4.1303196 5.7283382 -5.26629 1.1334759 4.5741134 1.598238 -4.831745 2.3691845 0.0153886005 2.6701438 8.70324 3.1111276 8.196179 -2.894423 -8.031574 1.3276613 -2.6244721 0.14546713 2.2360075 -1.4630868 12.614021 3.2479475 -4.9572334 -0.5055028 4.4686747 5.6502767 3.3839407 0.09420075 -0.341213 1.0608418 3.820394 5.3537087 -1.5285207 0.45082885 -4.9183173 0.4121535 -4.4051514 -0.22152974 0.38298774 -3.0780642 2.076599 -3.3527484 0.84493995 -0.6007517 2.8826485 2.2460668 1.8289452 2.0879405 0.9393043 3.4607203 1.1879575 0.44329232 0.8355076 0.3847813 1.632516 0.1728428 2.555441 5.181968 2.0433767 0.39861944 -0.8129349 1.199055 1.3672158 4.1462884 1.212476 -0.16507629 -3.6299374 -1.0630101 -2.3357658 3.0648406 -1.4250811 1.486674 2.3691761 -3.3568528 -0.18227229 -2.2545102 0.35166073 4.2852325 -0.67864954 -5.2192974 -3.64091 1.0155237 2.777721 0.5151584 1.6668875 1.0343478 0.78288615 1.6944954 -1.4835541 0.4751913 4.4228225 -0.18963477 -4.70186 -2.3062766 -2.9377484 -0.91287565 -1.3004984 0.077359095 3.7617812 1.0617126 -0.20161459 -2.684497 -0.64341825 -2.1944215 0.8810932 0.8470912 -2.9648404 3.6210318 3.9236465 4.5901346 -0.68603456 -6.052485 -2.4890974 2.8915775 -4.1215253 -1.5673952 0.4378517 0.7223742 0.79594743 -0.72049785 3.1111724 1.5261966 3.2234535 -0.2996648 0.17344077 -0.14276624 -0.17170195 0.6697193 6.342412 5.8999267 -0.37346303 -2.8324544 3.3798082 2.231077 0.24472395 -1.7824417 -0.13692537 0.048695415 4.3443284 -3.6510065 -2.0989795 -2.4024785 3.8251495 1.5308237 0.73179436 -2.9576538 8.450439 -1.000411 0.5901179 -6.4944797 -0.97659594 -2.3196428 4.0623574 1.7499847	D-pinitol is the D-enantiomer of pinitol. It has a role as a member of compatible osmolytes. It derives from a 1D-chiro-inositol. It is an enantiomer of a L-pinitol.
24906327	-0.22303313 5.037434 0.5411663 0.31858915 0.24020594 -8.675799 1.4931692 0.97716117 4.5234327 2.1541796 0.78765225 -2.4183345 -4.3091187 5.1100607 1.82553 0.006036952 2.9025316 -2.24381 -10.756139 5.7678866 -3.8590338 -7.070737 -5.641155 -1.0950298 -4.945451 0.9075135 -0.3515948 2.7911358 0.54173756 -2.2188015 0.5298249 0.53906435 1.2036171 3.6233325 7.923655 0.5333928 -0.4895112 3.852069 -0.43376344 -1.2248027 -4.896996 2.2474327 -1.7546735 -1.2288265 -2.9048924 0.07073781 0.8042897 0.8559773 0.13950391 6.326003 3.9971569 -1.3921332 3.6923718 0.10730457 6.624118 0.081985064 -1.5489948 2.8087866 -2.7278805 -1.5461694 1.5401474 -3.192023 1.9466892 4.4622827 -1.9071705 0.69776666 0.7794607 1.745601 0.95086104 -2.4618478 0.036283687 2.5551507 -6.260278 2.7793071 0.96389455 -1.4433774 -7.1677527 4.668523 -0.3562012 1.6123285 -3.279644 -2.6472182 -1.7203785 0.72769916 0.5663883 -0.9229749 4.794742 0.19076687 3.3426664 -1.9763197 -1.443897 -0.43429923 0.6587353 0.08660619 -1.6094675 -0.7007221 4.9041657 0.46837306 2.4608696 -1.5357536 4.762239 0.44588596 -5.4516854 -0.84798855 2.8996816 0.77851045 -0.08538306 0.21119893 1.4137291 2.717422 -4.436945 0.7156834 1.0193305 -0.36907992 5.700986 -3.4180505 -0.9830844 0.9204793 3.8661528 2.318473 4.015327 1.4267628 -6.9384675 -0.46295 1.7998465 -6.7988157 6.9764233 3.5736592 -5.023569 3.9677846 0.63314134 1.8717177 -5.6882386 6.443132 9.45857 1.0882921 4.4400363 -1.1384805 6.4045696 5.9317427 -2.0948763 0.0005340185 0.23040307 1.7087717 8.368907 -3.2603073 -3.2436438 7.3640165 -6.2787094 1.5562165 4.882972 1.3355227 -5.862759 0.8821247 -1.042624 2.7113204 7.5543547 4.3942285 7.408572 -3.2249386 -5.6870103 1.6607507 -4.884977 -0.24017055 1.7634972 -1.7644696 11.363536 2.7314932 -4.490375 -0.82815397 4.3373203 5.9825673 3.2024117 -0.87129784 -1.4990646 -0.19015938 5.647614 3.7877991 0.7518084 0.34969 -4.0856647 0.18155268 -3.9950287 -0.3890882 1.7200994 -1.4065734 1.6788495 -2.7584858 0.6377401 -1.1277494 2.8235967 3.4339268 2.253232 0.8513803 0.11624591 2.8052444 1.660799 -0.1740978 -1.2726871 0.048245635 -1.3321002 -1.0722387 4.085603 5.414306 2.6911473 1.21491 -1.2367316 0.9843124 1.3922464 4.519046 1.5830851 -0.5451209 -3.2122617 -1.0730836 -1.7912961 2.4863632 -0.38544333 2.1482818 2.8907871 -1.7690948 -2.6506393 -1.9787629 0.2450133 3.7471933 -1.2927216 -4.60903 -3.7131162 0.8570673 1.2571113 0.17823903 0.13844687 1.8877703 0.28037974 1.4460226 -2.0228975 -0.5604388 4.52926 -1.1940546 -4.781036 -2.8184268 -1.3262628 -0.34437883 -1.3763222 -0.6040948 4.578672 0.51379645 -0.56203675 -2.6042025 0.49016798 -2.214839 1.9458284 1.1153066 -1.996341 2.6434479 2.3270705 3.7434182 -0.22418958 -6.069049 -1.9837959 2.4041176 -3.7071168 -1.0403032 0.37292752 -0.15751268 1.5238897 -1.4383196 3.4525528 -0.060030624 2.6100385 -1.0489005 0.17723572 0.60430706 1.3560166 -2.7561111 5.790714 5.3216367 -1.2968616 -4.4740167 1.3362691 2.2509089 1.3821143 -2.4218624 -0.69859624 0.35058063 2.614013 -4.374707 -1.2177258 -2.5651674 4.0608273 0.42886958 0.70291257 -3.8604028 5.482162 -1.8605881 0.417059 -4.7327538 -1.986169 -0.23162685 3.0035932 2.330149	5-deoxy-alpha-D-ribose 1-phosphate is a 5-deoxyribose phosphate consisting of 5-deoxy-alpha-D-ribose having the phospho group located at the 1-position. It derives from an alpha-D-ribose 1-phosphate and a 5-deoxy-alpha-D-ribofuranose. It is a conjugate acid of a 5-deoxy-alpha-D-ribose 1-phosphate(2-).
23615390	-1.1360868 2.2817912 0.6549853 -1.7723572 -0.029877529 -4.3333077 -2.0261352 2.7271328 -1.0804579 1.2728451 0.8543476 -2.5711823 2.2097368 0.58610296 0.6193074 -1.583158 -0.8861459 1.589601 -3.865551 1.9038911 -3.6606362 -2.4774046 -1.6851887 -3.5020273 -1.2527794 1.5516173 0.41988826 2.7130284 -2.501623 -3.101361 -1.716 -2.348676 1.9477062 0.96828055 0.34112167 1.7953389 1.2573638 2.2085757 1.0573792 4.2206244 -2.2403057 -0.5446384 0.44797632 -0.04402754 -2.8551478 0.34514138 1.8962479 -0.32005233 -1.6495557 0.30285135 3.4765306 0.27240777 2.9131155 2.3906863 1.6544209 -0.71476066 0.46223333 -2.422455 -2.0359614 -0.47904053 -0.686208 -1.7020993 0.6084414 0.76142776 -2.281355 1.2743081 0.1143515 0.27397072 0.9697456 -0.12057642 0.6292931 3.0521646 -2.850636 -1.961464 -1.8496785 0.029513016 -3.5916197 -1.3393947 1.0646946 3.0881681 0.20610043 -1.9009213 0.8623369 1.4484191 0.4880158 -0.28052452 2.1576345 1.680463 0.49480993 0.09661714 -2.062681 0.4575829 -0.3799801 1.0917561 -1.3046591 0.9709476 0.59362507 0.06319277 -3.4631445 -1.9490832 -0.037526727 -0.7601248 -2.4329832 -2.8019643 -0.029447444 -2.280707 0.6707739 -2.2743912 0.24780189 2.7497602 0.13601415 -2.7256384 -2.281088 -0.26245558 2.723405 -0.663054 3.9401894 1.3256742 2.8249993 2.1777184 1.8575332 -1.6264495 -3.5301557 -0.848696 1.8411442 -2.6439223 4.254548 3.3630123 2.512112 1.3865883 3.9161124 0.16339609 -4.0485587 1.6604733 4.084037 2.0504518 0.54181707 -2.67032 5.6878324 3.1125338 0.24133515 -0.23667346 0.3055989 4.132006 4.7171507 -5.5295453 0.5785984 1.5546975 -2.7559967 1.288898 1.9365025 1.1064162 -5.81608 -2.1963384 0.20163126 -0.031140506 4.6218057 0.48396564 2.6095273 -2.3100386 -2.699139 2.484429 -2.0704656 -2.9521716 1.2269748 -6.0930247 3.9974997 1.3933829 -1.7316884 0.30748165 -1.8162538 0.03171423 3.4496758 -0.7792099 1.6363199 -1.5819744 2.0867312 2.3309703 0.3154477 -2.8685317 3.9959962 -1.228598 -1.8693967 -0.82704955 3.806449 -2.0511465 -4.115555 2.1657953 -0.21297398 0.67631 7.597081 3.2524104 0.83329415 -1.1811352 -3.5325065 0.34339246 1.0542258 -0.38488936 -0.41087362 -2.7045255 -1.2098135 -4.0999274 2.0358987 1.7610718 -1.7781608 1.2641923 2.3602476 1.0770749 4.236032 4.285085 1.2522738 2.4098535 2.1008177 1.4388599 3.9936688 0.31791544 -3.0104096 0.3492418 0.9437382 -0.27292654 1.3923442 -1.6286385 -3.732678 0.25314754 -4.869329 -0.06662915 1.3214706 -1.2603385 -0.7752871 -1.4809175 -1.2065369 3.0168138 -1.1625853 -1.9059886 1.5915238 0.6738615 1.7328247 -0.62769604 0.72535396 0.71308726 2.368845 -1.4544115 -2.8022058 -0.61425006 1.8967099 -3.0716367 1.5025705 1.6917784 -1.5366762 0.42606124 3.3778114 2.2646594 -0.65269864 0.8692041 -2.8510985 1.5394948 3.0476813 -4.2372084 0.535202 -2.2677586 -0.26199248 -2.9133415 -1.160087 -0.005547285 -2.4835234 0.12257389 -0.119233005 0.4926442 1.8341011 -0.4632094 -1.0122879 1.8694917 2.4451058 5.163681 3.9475026 -3.1753073 2.032214 -0.26564485 -3.031401 -1.4675845 -0.97938484 -1.2461402 -2.0295253 0.49417365 2.4369516 -2.7596111 1.296903 -0.14721423 0.8046812 -1.9719625 5.793313 0.7862022 1.1442968 -1.8697022 -0.24980916 -1.2625406 0.35832033 0.121050015 3.0057094 1.2384586	3-(imidazol-5-yl)pyruvate is the conjugate base of 3-(imidazol-5-yl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-(imidazol-5-yl)pyruvic acid.
129011038	-2.1291053 8.263788 3.7709703 -2.1779406 0.04082181 -20.336123 -1.0464016 0.48547637 8.168858 3.1295037 2.369891 -6.6823087 -7.3057137 9.629923 5.50657 -3.1574547 3.780316 -6.010027 -22.119482 11.423156 -7.1215887 -11.86974 -7.9692454 -8.019077 -7.7580204 1.877903 0.76487494 7.6223707 0.27811363 -4.7772236 1.1528904 -1.1278582 4.5132833 8.610196 13.632915 1.5392326 -2.8943543 8.351821 2.2972765 0.5771098 -10.144316 4.6855326 -1.5056131 -1.660233 -1.1082718 -2.0665796 2.3957832 2.2656302 -1.2863326 16.630035 9.370864 -2.6286678 8.796493 1.9043214 11.432135 1.0859342 -4.444461 3.8406572 -5.571381 -0.8515629 1.7970309 -5.247001 -2.3389063 4.431314 -4.6219926 -0.065556765 2.7592266 2.5860062 -1.0527537 -4.966487 1.1148354 5.000007 -7.214755 4.311729 -1.389721 -6.9803767 -16.451262 11.820567 1.0694984 4.936364 -5.6716633 -9.336134 -3.8255033 1.008299 3.9071507 -2.6032608 5.621139 1.7893164 8.319021 -3.6930816 -1.845506 -3.9093533 -1.2718061 3.0567782 -0.14958571 -4.0212655 7.14131 2.39115 -1.6918205 -3.5139623 6.1364164 -3.7899027 -12.616928 -1.3933923 8.662749 5.1961904 -0.76308835 -3.8182614 1.7581508 4.0266294 -6.662349 2.5783632 1.6116712 -2.640138 14.756283 -8.671198 -1.2402427 3.755727 9.2390585 6.6998954 9.113349 1.3982003 -10.624958 -4.4582357 7.7361574 -18.835882 14.252879 8.424621 -10.857074 5.8411503 1.2308967 2.7684486 -11.479041 11.864022 19.65694 7.0771923 4.311852 -3.9336653 11.794298 11.922165 -7.2894516 -0.29720876 2.6321356 4.501746 21.944141 -8.729862 -6.0268745 11.852758 -10.266511 3.3556495 11.461785 1.0159833 -11.492127 2.0955582 -0.99584293 6.308975 15.82773 6.0504813 14.870121 -7.044054 -15.714874 1.2800419 -6.724545 -1.4823871 7.8917766 -4.4497 26.890312 8.221155 -10.059427 -1.5235294 6.791872 7.9851646 8.304036 -2.4337394 -0.06212531 -0.93891263 10.311979 8.915267 -4.1736307 -0.530719 -4.9641542 2.47742 -11.55518 -1.3599885 2.2492244 -4.4594927 -0.804439 -5.778959 1.0180954 -0.6432714 8.150771 2.9980564 2.6183195 5.1978083 -3.0663943 4.5486674 3.4759936 0.13181081 0.7416475 0.6219802 0.9688155 -4.2872043 5.5720253 12.331789 4.5732126 -0.14911029 -2.787631 1.4404912 2.6635537 8.501743 -0.39933163 -0.034990177 -6.2149186 -2.4468827 -0.8294029 6.825591 -3.2950804 1.3541992 3.8345442 -6.2394476 0.21912709 -6.703407 -3.7927625 6.003669 -5.843533 -8.403268 -3.2894833 1.2205414 4.124719 1.1499586 1.3404934 7.3515983 2.7540972 -0.33466417 -2.9630723 0.7789304 7.9032454 -0.97469413 -9.4623575 -4.5653386 -2.4049916 -3.7138448 -2.3550355 -1.2932076 6.1001463 0.25084966 3.20659 -4.9506116 -3.462393 -1.1799492 2.4724803 4.787491 -3.5214548 4.136963 3.7393656 7.8475 1.2638161 -14.337273 -4.299808 1.0580063 -7.226563 -5.687057 0.26153877 1.5635052 -2.0668027 -3.6244783 3.3987021 4.135944 7.2616606 0.7743062 1.548673 -0.24530089 2.335275 5.228201 16.642908 9.163782 2.0529258 -3.466114 5.2357726 4.279006 -2.4922335 -7.3718963 -2.510562 2.3468764 9.275535 -8.008506 -2.2351563 -4.664159 11.619966 2.5924277 4.7739635 -2.9463198 17.1616 -2.4986405 4.0739336 -12.874043 -1.9285622 -4.2270513 7.802394 5.2626886	Beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe(1-) is the carbohydrate acid derivative anion formed from beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of a proton from its carboxy group. It is a conjugate base of a beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe.
44251266	6.374005 13.403346 1.2698661 -7.306333 -5.016649 -9.444677 -9.280481 3.1410823 -12.250074 8.712492 14.60828 -7.762261 5.753206 6.42439 4.390852 -5.619941 7.4999285 5.161186 -19.337046 6.6083274 -3.9910598 -6.718815 -1.79422 -9.097173 -9.352565 4.7156496 8.036781 13.6016245 -6.397451 -9.125613 -0.45582044 -4.745117 -5.469673 6.207926 17.088633 9.470402 1.2325408 4.7118845 -0.25012484 4.2728624 1.5782461 -5.247119 -1.0004598 0.15124716 -7.8888803 5.776352 -0.6228929 2.0363264 -3.964076 2.065052 8.684313 7.2774005 5.073044 5.8423615 0.34119022 -3.5155559 -3.403349 3.3898177 2.3106105 -7.17321 1.4443462 -8.707387 -0.5122143 9.921062 1.5127447 0.3495522 5.62955 0.2620961 4.919721 -10.818117 9.100961 0.7541112 -7.324026 0.07196538 -2.40096 3.2883081 -7.8169317 8.767635 4.146132 5.6277385 -4.330047 1.5730128 2.87537 12.236611 2.176261 -3.6075356 -4.4938583 -2.3362842 11.95336 -5.494791 4.473226 0.63406664 7.988277 -1.8972895 -1.6235588 4.3562636 -2.5177548 1.0255879 -3.3203926 2.327841 6.0940843 -1.2283916 -7.509713 -4.094461 -3.7836902 5.3508425 -5.1137395 4.452253 3.8247688 4.4914117 -5.589023 -3.0722516 -13.075515 -7.4537225 -1.1116282 0.34261662 -10.91145 9.863963 6.0661287 11.3192215 12.594611 -0.65896475 5.0261793 3.850602 9.906483 -17.724974 10.981079 13.550037 -7.2034307 8.307531 9.692712 -3.3584955 -5.6642413 2.304579 9.806414 -8.451484 1.0815247 -0.5205417 14.293664 4.1870375 -1.5676765 0.43337977 4.6697807 6.62193 9.635996 -16.61089 -4.46051 7.489175 -7.0648174 -3.4312546 -3.2933922 -3.862143 -12.66914 5.0942554 2.5339217 -2.8020086 -2.0035393 10.455972 14.630557 -2.6086767 -11.269281 9.745722 2.1570842 -5.561376 9.886745 1.3745733 4.7386866 10.135937 -1.619457 4.841316 -2.9000947 13.2233095 -1.1801436 2.8920026 -4.5792933 5.2681046 14.703669 5.1300898 -4.638527 -5.3957386 2.2456567 1.6582226 -11.550349 -1.1483452 6.492603 3.6414638 -6.7626524 -2.8665144 3.4217691 6.570881 4.4457493 12.423597 3.2392628 -5.8767333 7.3509517 8.212776 9.794915 1.7692946 6.7809916 2.01597 5.069502 4.2534456 1.135426 -2.2582521 4.4332237 -3.9752247 0.9112763 -8.616114 7.15902 -4.462373 1.551276 4.3213315 8.622206 -6.6729994 5.5449424 -3.3156204 2.3277304 -7.456846 6.8315663 -4.3858833 -2.4604752 9.840177 -4.197023 4.2299 -14.19792 4.9005046 -9.694711 0.72760236 -3.695737 7.6357746 5.2220044 2.962789 2.6237342 -4.0394344 5.4547834 -5.651225 4.409054 -5.775069 -9.031426 -13.084699 -5.8323307 -2.5583804 1.7194958 -6.6585317 2.1523736 7.9954767 -6.7348194 -0.51776534 -5.220648 10.358833 9.2620735 3.9546456 0.962356 4.3375573 2.9882722 -7.800565 11.292044 0.8642719 -10.438511 -5.120996 6.7455225 -7.0616884 -5.1053905 -4.7109456 0.59947157 5.6059155 13.312058 -1.8651516 9.240913 -3.2124274 -3.3503783 -2.8764262 -2.0828679 1.2117898 1.20482 13.841694 -0.4294857 4.488418 7.0056276 -4.4159184 -9.403596 10.055141 -3.589634 5.7250376 9.388138 6.617989 -0.9110911 -1.2553202 10.174515 8.958543 5.761505 1.9632235 5.04069 -3.9682477 0.21463358 -0.6842865 -1.6541154 4.1582966 3.969889 1.831895	Resolvin D1 is a resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7, 8, and 17 positions (the 7S,8R,17S-stereoisomer). It has a role as an anti-inflammatory agent. It is a triol, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin D1(1-).
5362876	-0.4659583 1.2836101 -0.5459659 -3.6509063 -2.1612487 -1.4041358 -1.8518424 0.8986059 -2.2718596 3.8037298 3.7739725 -2.883945 1.6000133 1.8339455 1.8706661 -2.688094 1.5628715 -1.0770309 -5.550236 -2.2929165 0.41682097 -2.523859 -1.9594371 -4.0099635 -1.5563495 -1.2980479 1.3946476 6.4361115 -1.6234818 -2.801957 -0.27032578 -0.6157055 0.2511379 0.46016932 4.488315 2.3315141 -0.35892758 2.3928516 0.6992943 -0.3204819 2.3470802 -1.3677647 -0.031006813 -3.014122 -2.9511828 1.3298048 0.24526607 1.0472779 0.48539504 3.7102554 3.0264452 -1.6137767 3.191879 3.6504803 2.0773833 -0.80679643 -0.74080944 -1.2413493 -0.74414384 -3.3818858 1.7742412 -2.551252 1.3787686 4.6215587 -2.609381 1.5638661 1.545502 -1.7583563 2.1633413 -0.40397263 2.3924336 1.362412 -4.5176506 0.8529271 -1.3274655 0.11318866 -2.5872114 2.0646517 1.3796167 -2.6024897 -2.5992067 -0.14785099 -1.6117105 2.2057772 1.8315022 -0.14299768 0.54664195 -1.6079463 2.7256758 -0.70244443 -0.96751106 0.8221365 3.6340132 0.46408135 0.120036915 -0.12859616 2.201333 0.3416272 1.173989 -0.9504592 1.6866226 -0.6365241 -3.1719868 -1.4218038 -2.180326 2.2260053 -0.31682998 0.57413256 2.17209 1.7559186 -1.7458738 0.5391023 -4.489201 -1.9928573 -0.51750445 -2.528263 -1.9509324 2.8183637 2.1471748 5.2452374 3.6072512 1.2194536 3.7310193 1.793607 0.6169798 -5.8153358 4.275167 3.701676 -1.3325413 3.6080346 2.2340007 -0.52854264 -4.993866 3.231795 4.227697 -0.11362394 -0.5048645 1.7795877 8.816838 4.6263413 -3.8156853 -0.2338683 -0.7260186 3.1267462 3.2982578 -9.6169405 -1.8400115 1.9224889 -5.4828224 1.7124265 -1.8322349 -0.37451142 -6.3258533 3.2191722 1.8753574 -0.5634169 2.7527044 5.163067 7.2068324 -2.8087566 -6.218705 1.1394991 -1.1159475 -4.3154073 1.3275528 0.0927775 1.5003903 4.507692 -3.2279248 1.4017613 1.9562103 5.2549915 -0.13486539 1.9109519 -2.6635337 -1.264134 5.515276 5.196257 -2.7830596 -2.8615222 -0.5508839 -0.11148582 -4.2052236 -0.14480191 3.4322605 0.68573016 -2.084169 0.27065158 0.112427875 0.40461817 1.0822775 5.1382885 2.1087046 -0.45528737 1.0121617 1.3811066 3.5358338 0.4474927 1.346264 2.464453 0.37197837 0.14098193 1.9073915 3.1290855 -0.23508982 -0.9596422 1.2007849 -2.536994 0.7842722 0.31554022 -2.6132643 1.4348658 0.33019516 -4.175277 1.7846992 -0.17988522 1.5439749 -0.67540365 2.5857139 -1.2090257 -0.35933158 3.9888463 -3.0869448 2.2369614 -4.895242 2.744103 -2.1001132 1.5366266 -0.24191399 0.99383366 0.7900696 1.034725 -1.9243627 -2.7234895 1.4920439 0.66441596 1.280445 -1.8779035 -3.2302356 -3.423169 -0.2640439 1.8965878 0.42480934 -1.5097716 -0.57428926 1.8582886 0.024122147 0.18639195 -2.0565617 3.2356975 1.7365187 0.38234204 0.22699651 0.6080595 1.4776794 -2.3049738 1.9095222 -2.246319 -1.9154528 -1.3013349 -1.0814257 -4.723729 -2.307239 -0.15123227 -0.11147794 3.399523 2.788545 1.8828684 2.576508 -0.60116476 -2.1563056 -1.3969322 1.3621405 2.337913 0.726561 2.847143 -0.14248624 0.99221635 2.3342137 0.14437462 -5.5071163 4.609631 -2.529736 -0.66693234 3.2594273 -1.2815537 -0.44142228 -0.34240046 4.8799715 3.5255692 3.6671114 1.5179024 3.2336788 0.79791826 -0.4698425 -4.2222652 0.33875176 1.3803706 1.4341723 1.2795352	Cis-isogeraniol is an isogeraniol that has (Z)-configuration. It has a role as a plant metabolite and a pheromone. It is a monoterpenoid and an isogeraniol.
52952323	6.2106185 9.2610235 -0.8863248 -5.669091 -6.796943 -11.861017 -10.303036 -0.5803178 3.1539297 8.807229 10.347464 -7.9713273 -0.99408996 10.771041 3.199403 -2.2126827 15.151424 -2.5777333 -17.879538 6.205185 -2.4107418 -15.943459 -9.009142 -4.1066833 -11.071043 0.19472367 0.7828296 19.396585 -2.1110919 -9.515026 3.9792595 -2.567327 -2.4799411 9.965748 14.655963 -0.30771017 -2.4071596 9.483061 -2.7368162 -1.5975819 -6.623908 7.8677006 10.37026 -9.217601 -3.1545508 -11.150076 2.1852062 -1.2339344 0.34874648 12.444399 11.650366 -8.167045 9.09029 2.476934 7.42374 6.559674 -6.17058 2.1256337 -6.431282 -0.38487965 5.411885 -10.295323 -5.5038223 20.692724 -4.682588 -1.7509143 7.7426267 7.333076 6.833258 -2.9653378 -7.9008036 5.1031165 -12.248753 1.2405299 2.1952767 -3.809709 -14.054415 16.92684 5.097512 10.718274 -4.808854 -2.222623 0.1453975 9.18393 0.99606556 -6.4126987 3.3497338 -5.863057 16.867605 -6.234732 0.6000076 -1.3268605 -1.7345778 3.2873297 -4.8279724 5.066094 5.8436594 6.1083374 -2.2094643 -7.5425158 2.8341026 -15.324751 -11.771899 -1.9627677 9.489784 7.288935 -2.9148757 -16.746624 -2.1956265 9.493723 -7.118242 1.7358612 -4.0762615 -4.577597 13.433628 -7.542095 0.42387503 0.71932495 8.033001 10.173147 6.2425785 2.4822073 -5.5840616 -4.1319847 13.273479 -22.986086 19.02808 5.086485 -2.8551853 11.04768 5.9204125 1.5259935 -13.138659 13.020633 16.127384 5.7965884 3.4703026 2.5734355 13.133215 14.987163 -6.047355 -2.1541953 -4.252543 3.6777449 11.682632 -13.242805 -6.516799 9.277823 -12.141659 -1.2308222 0.43346578 -0.032321796 -16.589174 3.1248753 4.13587 -1.5385555 9.6138315 8.847139 13.229507 -12.01249 -14.743349 3.2361295 -4.1058803 -8.58317 -6.0288444 0.62351924 22.115858 13.26366 -18.25363 -4.2741632 4.4408984 12.037641 2.7340739 5.725098 -6.4543056 -6.122807 5.660815 14.547483 -4.684711 -0.11220279 -2.1388984 3.2431145 -15.212969 -2.1535766 2.521923 -2.20962 -9.541087 2.4535697 4.3761997 2.4233854 7.6739016 4.8906016 2.1838777 -2.6502035 5.0598407 -2.9742868 13.369527 0.079850085 1.8360339 6.003573 -1.6655977 -2.3688807 5.1630106 16.355448 3.1079059 1.8956981 7.8385925 1.8865263 6.6732726 9.782223 0.40799 -3.2175736 -4.984697 -12.844233 0.536589 6.200494 0.5574806 -0.8894761 4.0294533 1.0396032 4.126913 -9.444745 -8.294677 3.8290036 -8.68127 -7.170948 -0.8896121 2.706033 1.9064966 5.053192 8.349712 7.5085526 2.1090229 -3.643116 0.57317984 4.5601563 5.314083 -0.116751626 -7.2087646 -9.214558 -3.5819976 1.2921958 -8.09897 2.0206535 -2.4104686 -5.5953403 -0.70773596 1.9586444 -7.5911264 -7.3014474 4.1946244 3.92426 -6.1329513 -3.5080724 1.2338682 8.868409 3.3654914 -8.404252 -0.32781327 0.24010335 -6.9021707 -2.4180336 -2.7247844 0.61767083 -4.2379613 -2.353668 -2.5610323 0.81559324 5.4259634 0.06719446 0.75683516 -7.2301908 2.538483 9.672455 12.349404 -0.41204602 0.9178268 1.9422548 0.021573097 -1.200943 -16.61758 -5.213865 -3.8165107 7.899861 3.8930037 -7.845043 -6.021941 -5.04243 14.046788 1.6446457 7.954835 -1.1207459 20.251616 1.2340481 -3.3434753 -20.220407 3.6942492 -3.9157267 0.0725784 12.181937	2',3'-dihydrosalannin is a limonoid that is the 2',3'-dihydro derivative of salannin. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a salannin.
9968	-1.1808283 2.8553047 -1.9946806 -0.9198154 0.44515145 -4.173433 -3.6619322 2.0194545 -1.8064399 1.3037158 1.5740751 -2.8119442 -0.5730697 2.8992915 1.0147343 -0.93719524 1.719159 -0.22312653 -3.8311098 2.9570336 -2.9268055 -1.8353798 0.006472422 -3.6979334 0.44495553 -0.6025216 0.072243765 1.81494 -0.3186547 -2.1009462 -0.8386105 -0.6588421 1.5812792 2.530552 -0.8287442 2.6454825 3.1087317 1.1192261 -0.27679777 -0.00022008829 -2.2296278 2.1984437 1.2576612 -2.6179159 -1.6295259 -1.3654877 2.8696544 -1.7387582 -0.69129324 1.5603579 3.3481944 0.75775266 1.3597655 1.7170302 -1.2918211 -0.26171136 -1.2347486 -3.2918947 -1.4422325 -0.27355197 0.5863996 -0.5292545 -0.059494153 0.5166979 -1.0630317 1.4385816 0.40171564 -0.2673598 -0.28177583 1.6570294 0.6563665 1.676235 -0.6223911 -0.058533102 -1.7074454 -1.5418353 -1.481723 2.1931233 3.3453677 2.5834672 1.9321232 -2.387806 0.140425 -0.4859565 -0.083609045 -1.7914412 -0.007090792 -0.13787583 3.609511 -0.25513345 -1.8624252 -3.6693175 0.34836042 0.61279 0.58850056 0.33190706 0.71213084 -1.2918485 -4.1076035 0.13580133 -1.0411509 -2.1591744 -2.2186613 -1.5230446 0.9080105 1.3558853 -0.4701844 -0.99790716 0.008620501 0.8466465 -0.6557913 -1.5752267 -1.2209309 -1.5438758 1.9658049 -2.4762998 1.7478625 1.8530387 0.004580125 2.7229698 1.0967207 -1.5928483 -2.3709302 -0.97963524 2.6514587 -1.5969335 2.6900012 2.851607 -0.20284718 0.39791137 3.195672 0.99919766 -4.61864 0.75413436 3.666995 2.1166804 -1.2423255 -2.2003481 1.2797174 2.382933 -1.0940218 0.3913111 0.0048366487 1.6749512 4.4718394 -4.627705 -1.4100156 0.7034559 -2.8196929 1.7850472 3.4267337 -3.380346 -4.3647127 1.2250971 -0.16345811 -0.20639473 3.4684427 0.31887108 0.69006515 -3.3331022 -0.875634 -1.2458621 -0.7304846 -0.9780507 1.8072308 -2.446807 5.307494 0.45940584 -2.0517526 -1.1107033 -0.10104192 -1.709989 4.421157 -0.30495942 2.4640589 -1.815907 3.017829 0.61004406 -2.3971393 0.20025456 4.7211328 -0.018117934 -3.1534798 -0.75865 2.8493977 0.5741389 -4.180866 0.7717734 -0.020857517 0.9715838 4.667474 -1.2149996 -0.2926526 -1.2565774 -2.7558484 -1.7716877 2.55668 0.11700037 -0.6349932 -0.09396744 -0.14216888 -3.1218803 0.026801959 1.7316808 -0.6084827 0.8152353 0.8965389 -1.3994888 3.3417954 2.1715941 -0.69914013 4.019596 1.1166519 0.3625013 4.3988967 0.29044253 -2.2935448 0.49857628 -0.35424823 -1.8570521 1.36472 -2.4727297 -4.7205725 -1.0285312 -3.5181427 0.32396498 1.7816694 0.48359865 0.8434156 -1.3148248 1.4352523 5.463289 0.5666545 -1.7261771 -0.875719 0.6691652 -1.3870238 1.2712245 0.33044156 -0.902082 0.28978443 -1.6554015 -2.4431674 2.3401327 -0.7997972 -2.6071436 2.770677 1.1195927 -3.1989684 0.4668133 2.4274244 3.396273 2.2143764 -0.53920376 -2.7656708 -0.016863912 2.26922 -1.9783435 1.1163265 -3.3982697 -1.5768816 -1.2423418 -2.2912276 1.7850648 -4.107767 -1.3322546 -0.08921863 -0.050840065 0.057648815 0.8457553 1.2118621 0.017376363 1.4227629 4.1497235 5.242404 -2.1238768 0.5842137 2.3886888 -0.6030763 -0.17129508 -3.623026 -1.6536136 -1.0403831 2.819408 1.2139145 -1.4283792 1.54466 -1.0025111 1.1683073 -0.3049852 1.7322468 0.396371 3.528532 -1.2935166 0.77354556 -3.2958426 1.1650566 0.20030355 1.7243109 3.469983	3-fluorobenzoic acid is a fluorobenzoic acid that is benzoic acid substituted by a fluoro group at position 3. It is a conjugate acid of a 3-fluorobenzoate.
71581161	1.833697 7.023324 2.8414207 -13.330161 1.3969853 -10.080301 -4.255603 8.556792 -8.524133 4.1312456 8.337746 -15.785601 -0.53249514 -3.8426232 -3.3970811 -5.705166 -4.168509 4.934019 -15.181133 0.3388193 -11.866948 -7.863717 -1.5459926 -20.047455 -3.9136317 11.869961 2.4622858 12.078721 -8.544634 -10.012507 3.2124975 -8.967828 -2.7355878 10.20888 11.197816 9.834722 -8.835474 19.890621 -5.8501215 11.607188 -4.165123 -13.983184 -1.5962745 -3.7514966 -15.859711 -0.8955274 -3.886655 6.8395042 -1.2032672 12.960733 10.868119 5.579083 8.736842 8.206276 8.04976 -9.675544 5.1586185 -0.04613702 -0.0008288026 -5.7522993 -3.2889016 -17.760738 6.3327146 19.465399 7.1285725 1.2365831 1.5354443 -0.82029706 1.9926662 -2.3535237 -1.2422283 0.39159027 -8.587814 7.801015 -5.316444 -0.13302785 -2.8656611 8.220135 2.0687637 3.9831898 -11.910135 -3.16178 0.12233138 11.057004 4.982704 -3.4123795 7.1446695 5.6154156 20.307451 -7.2465234 2.574636 7.344947 6.3388233 -1.1821643 2.5797136 1.8865279 0.67769116 1.9928495 4.8776236 11.929354 8.428335 7.275282 -8.106413 -2.5427039 -10.403089 4.9254937 -0.7898197 5.867053 4.0631485 12.951145 -8.3186865 4.9657083 -12.674371 -2.605667 3.1013448 -3.6738694 -2.8399673 7.3482747 8.723652 15.577516 15.819064 8.006752 -12.528172 0.3638496 4.7940364 -19.997099 11.763476 18.363953 0.6603372 7.718168 18.436476 -7.974789 -7.574151 7.596614 10.413649 -5.4815025 4.5535645 3.9205413 22.930805 -2.5230732 -11.383724 0.71156335 1.4793781 9.213863 17.509033 -23.822748 -7.3478 15.460376 -12.424542 2.0254471 4.4588385 -1.1660182 -12.317421 6.535314 -6.552485 3.6919417 9.126122 15.466318 21.673046 -1.7737635 -14.445233 2.3935046 -9.058949 -12.649556 10.368592 2.1758494 11.354004 11.564548 -6.6391897 10.656089 4.3585286 15.138497 -1.8118035 0.2700814 -5.4865665 -2.5152693 21.64931 12.11247 -21.302933 -23.767855 1.992026 1.3410857 -7.971523 4.67014 11.531799 7.0114446 -2.2061892 1.8607044 9.072278 15.734144 5.1494017 19.066422 -5.099008 -2.6193624 -0.2834526 1.7516779 1.3856074 11.268006 7.5372667 1.4434257 -8.778612 -0.5645134 6.053436 6.7282605 3.2512398 -11.669856 0.97684 1.0662447 1.1931654 1.1060897 -3.006849 -2.8530774 5.6419163 -11.586604 -1.2734225 1.2519968 -11.710071 -1.3077525 12.722102 -5.943291 -5.207275 7.744846 -6.6719522 7.2631755 -26.83394 2.6999712 -7.6197577 2.396047 -12.144968 13.353565 -0.2614274 3.0646796 -10.254473 -6.4069996 3.7501166 -1.4254644 15.28043 1.7432201 -7.0884166 1.4717617 -1.9792863 -4.044153 6.002246 -4.2580004 8.601406 5.76847 2.079312 -4.9384236 -6.9154186 10.651381 10.168938 -0.20088841 -1.2928362 5.5329237 1.5139493 -5.9704275 9.152497 -10.224463 -9.736642 -3.771374 3.2672656 -8.828048 -1.2414606 -4.919534 8.394009 1.0992632 2.019854 -8.008581 12.794433 -6.242686 -6.1800013 -7.1108027 -0.7783054 3.0529182 5.148228 16.104725 -5.6527734 -5.8714576 9.712523 -5.7783895 -8.891903 -0.3629927 -3.3878732 -1.6415628 16.265251 5.1102734 -0.041861847 0.7450098 11.467546 8.4278345 13.847593 3.474042 11.581389 -4.4269037 2.7136736 -14.676431 5.8021317 -0.13150205 7.1230264 8.322474	N-heptadecanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
121596217	5.0422006 16.485327 4.472235 -6.7072344 -0.75776106 -17.378862 -4.931656 3.192299 -2.4525132 9.416433 13.573085 -9.19575 -0.7168866 5.1907954 3.1478174 -3.8242722 7.5747466 3.665341 -25.023455 7.858094 -6.5403204 -10.091127 -3.906276 -12.446639 -12.135948 7.395805 3.1081505 15.010777 -5.247183 -9.890472 0.42831078 -6.622797 -3.7658224 9.96008 23.47778 8.024643 -1.5509582 15.788433 -0.43383962 6.129286 -5.542206 -8.194751 -4.7464075 -4.6121597 -12.519168 4.2390757 0.16955937 5.7919793 -4.401328 13.873294 15.537636 5.367914 13.373728 6.0686016 12.632742 -7.206137 -2.529599 5.0673013 -3.5680597 -6.6882987 3.7295663 -15.932218 1.8002323 17.308758 0.8896836 1.6330283 4.9627333 0.29491723 5.8183 -12.224094 4.38402 1.453515 -11.214933 5.4072385 -1.513196 1.9186574 -12.660688 14.998591 5.15557 4.9089217 -8.655537 -4.535633 0.3656363 11.65859 3.3146536 -1.720981 6.830641 4.017427 17.414244 -10.947613 1.8767123 2.0072742 8.44863 -2.2455502 -3.594648 -1.2994142 7.289468 1.3877366 5.1636252 3.2134979 10.7626095 3.2566833 -13.054905 -2.5652256 -5.0472608 5.53939 -0.4272231 1.8487852 6.1546364 10.831248 -10.035939 2.4876459 -10.682721 -4.8710833 7.1530013 -0.718864 -10.487363 9.584377 13.247077 12.478947 20.714994 1.4027139 -6.5461636 -1.2623317 11.616912 -29.172443 18.15561 20.449615 -10.407108 17.335644 11.7770605 -5.2791357 -10.783076 10.063936 21.353329 -2.479571 7.3989635 -1.4512073 21.104351 10.984648 -7.0548825 -0.29273123 3.140919 6.102577 22.157913 -20.796106 -6.6400084 19.83736 -15.748093 0.8323312 6.431793 1.2689826 -17.32728 3.2488549 -2.827331 5.836229 12.118952 16.188568 25.788322 -6.8946047 -20.71877 7.543657 -7.687853 -6.54681 13.331789 -1.428477 18.320751 13.479335 -11.71548 6.826894 7.558022 15.823273 3.2094116 1.6987317 -1.9199734 2.620609 20.111492 9.4263115 -8.095926 -7.2360096 -4.9709435 3.7957492 -10.6405525 -0.061803028 8.478555 0.6857835 0.09708385 -4.517562 6.0955615 6.594391 4.972676 17.600042 2.5620854 0.42397472 2.2567222 8.192724 7.906932 6.236507 4.173705 3.1437533 -2.8093758 0.26382664 6.3843527 7.293672 7.560436 -3.957137 -0.41309968 -3.1476693 4.8520184 4.6178 -2.901313 1.2171196 3.2872322 -10.313322 -0.8016439 0.1057028 -1.2655156 -5.2049794 13.476038 -7.846459 -5.9668794 7.9298887 -6.685981 9.3136215 -20.729298 -1.5598106 -12.605508 -0.2786136 -2.772763 6.4260683 6.7725263 4.945797 -1.046754 -5.5789847 2.1705303 -0.025747225 19.252836 -3.9471245 -13.707102 -8.643471 -3.7449439 -2.0405157 1.9647214 -4.6858897 7.823436 5.8749146 -2.7532415 -2.5241382 -3.75548 11.797098 10.674891 2.7020955 -3.4101536 4.8038344 8.143849 -0.64558524 9.393715 -12.774157 -11.648894 -2.1379776 2.3092668 -7.339501 -1.2980083 -5.5892906 6.913542 0.09330421 8.942959 -3.4571564 13.316859 -5.090636 -4.9380674 -0.42140734 0.7184037 0.5520284 8.221637 23.318155 -2.51348 -6.6506395 12.698124 -1.1585735 -3.6667104 1.7930245 -5.6949687 0.5950632 14.736497 3.5266294 0.12475789 -9.608437 11.38996 8.790194 7.893201 -0.9036643 15.854337 -3.4701107 7.298037 -9.722285 0.41902983 -0.23511013 6.0931816 5.2307467	1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 1-acyl group is specified as arachidonoyl. It is a conjugate base of a 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol.
21126110	1.0470248 2.0366354 0.9862453 -3.114738 -2.2775266 -4.802162 -0.23122235 2.649649 -1.0097862 1.7245667 1.696934 -2.9823158 0.030912116 -1.6621294 -2.0039186 -2.9108555 -1.0058186 -0.064135455 -3.0210245 1.1508563 -4.5863905 -4.386743 -2.484037 -4.491292 -1.4709978 2.4947634 2.3607066 2.292863 -1.4984877 -3.5549283 -2.014274 -4.2395244 0.28476498 2.7382452 2.250034 1.758989 -0.44488615 3.508642 -0.63674134 5.850552 -2.1507487 -2.0340385 0.7301965 -0.29386905 -3.3606544 1.4891844 -0.5367968 0.7513881 -2.2023017 1.8665018 4.101453 0.8484539 2.283721 3.353231 2.8231611 -0.12502399 1.8764763 -0.84370375 -0.82645774 -0.11602354 0.18726099 -2.3930833 0.8830264 1.94085 -0.32571822 1.1183925 2.130598 -0.52805203 1.4938371 -0.98245776 1.9503505 2.4637785 -3.092588 -0.48221326 -3.210163 -1.0057796 -1.8767768 -0.28207234 -0.12039594 1.3250643 -2.4763925 -3.674908 -0.8600494 0.46471792 1.3819404 -1.6380281 -0.09302473 3.812185 1.2651418 0.5263454 -0.42415345 1.4374449 -0.41849685 0.9469128 -1.3103186 1.3817253 0.8670001 -0.7083504 -1.3753147 0.43332952 2.228117 0.11990704 -2.6467555 -2.942472 -2.6602514 -0.1439418 -1.3779829 -0.48662445 0.636988 2.0103707 -1.8710585 -0.7129527 -2.6412973 0.6066481 1.562643 -0.5727422 1.3495009 0.15687343 2.1248567 2.5510776 3.9520502 -0.44670603 -2.6838984 -1.3679478 -0.004659772 -2.9042225 3.0253775 4.6700397 -0.1785915 0.40849474 4.0103316 -0.79116446 -2.7458737 1.1975839 2.8329906 0.58190674 0.7020704 -0.6774498 6.6828556 -0.67706466 -1.1172128 -0.07507955 0.20616405 4.2240734 4.4695015 -4.9940047 -0.07448007 2.2373166 -0.57651067 0.9693551 0.1762518 0.4046748 -4.217525 -0.6753409 0.4738069 0.37038648 4.204783 2.2413452 3.3393438 0.19645056 -5.2466326 1.8456925 -0.66032314 -3.4602263 1.4067458 -3.3441675 3.2057498 1.7049017 -2.9447587 2.2050943 0.19459613 3.1803274 0.40616235 0.3575722 -0.03487838 -1.1876875 4.395777 3.4644232 -1.716353 -5.487904 3.22541 -0.25874946 -3.2801702 1.7523538 1.8465238 -0.025656972 -2.373047 1.3038772 1.6839714 3.4990177 3.528802 5.308076 -0.16392753 -0.65883243 -2.8323073 0.9613892 1.4932035 2.3224223 0.0956751 -1.6113127 -3.718504 0.01391351 1.8483766 3.009345 -0.121356286 -1.7834121 1.2625222 1.2849958 2.0321681 2.1616626 -0.2001269 -0.6984351 -0.09193869 -1.2458205 1.9247136 -0.61768603 -4.1757708 -2.2060566 2.2742095 0.051683143 -0.2552011 1.7314748 -2.3996384 2.4204395 -5.750482 -0.6117554 -0.17520857 1.400366 -3.1342924 1.51329 -0.0026342236 1.6332958 -2.4453769 -1.6238914 2.0754519 -0.6484688 3.6667233 -1.2186143 -0.88548994 0.13129368 1.6334666 0.026104957 -0.6573539 -1.1402327 2.8497024 -1.3648654 -0.117704615 1.1517352 -1.9044727 0.8909861 3.7534354 1.2843161 -1.2243677 2.321647 -0.9954535 -0.38095728 3.3576298 -2.624835 -0.20402732 -1.2393073 1.7638274 -2.8710997 0.7595575 -0.84467983 0.18945216 1.6859686 0.5339272 -0.5637158 3.418783 -2.4523337 -1.0399826 0.73526275 3.0173962 3.3999622 2.8898895 1.8200457 1.0810043 -1.2574977 -1.4036989 -1.1854229 -2.4098604 0.0072182715 -1.4359306 -1.2239228 3.8741086 -0.20903434 0.25495484 -0.6063843 2.3317368 0.44382328 6.0152698 1.021166 2.9654703 -2.1515846 -0.69697356 -3.6201587 -0.11647478 -0.07344654 4.0915694 1.4697475	2-hydroxyadipate(2-) is dicarboxylate anion of 2-hydroxyadipic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxyadipic acid.
56924536	4.7253656 7.2686586 0.5598505 -1.0896155 -0.36469716 -4.0851636 -2.8453174 1.5613775 1.2810539 3.7444377 7.4354515 -3.8068812 -0.89610314 0.00033491105 -0.52289 -2.8736398 -3.714007 -1.1798979 -2.2667341 2.7004948 -4.6920104 -1.9873028 -2.7386942 -0.60878813 -4.4427037 -0.47889966 -0.7293712 -0.38871852 -1.7014418 -2.1150315 -3.087627 -3.002356 0.5683068 0.54441327 1.4897778 2.2839792 -1.2664552 5.2596564 0.22850728 5.190151 -3.7814786 -5.0346603 -2.1561408 2.0981767 1.1843889 3.8456793 5.1496196 -4.647415 -5.744955 -3.0540645 6.193538 -1.6107478 3.4437373 4.164875 3.8092642 -0.48344368 2.1315117 0.7110449 -5.140279 0.94543827 5.310072 -1.0274545 -0.06852634 -1.8003428 1.6767488 2.2778878 3.9753642 4.899521 -1.1222585 -0.6695542 1.1978028 -5.181294 -0.2850606 0.33259532 -0.2319009 -4.861801 1.0633836 -0.23533344 8.335271 -1.0637788 -1.7051834 -6.715536 -5.169313 0.46504846 0.6677679 -5.473431 -0.2463482 4.481808 1.4753764 4.4058266 -0.54034036 0.52299964 -1.7360041 0.5008507 -4.9246035 2.5807636 5.7395844 -3.8214731 -0.030273495 1.0399202 1.9376067 0.9273845 -2.878572 -0.65115434 -3.9743404 -1.7485982 1.1343458 -0.8674327 4.9759617 -2.109907 -6.3836303 1.0395163 3.3485398 1.6865733 2.909389 0.68104607 -6.595775 -4.0910845 -0.08223347 0.92311865 5.787154 -1.7741326 -5.2472434 -5.600493 1.9339936 -0.2544734 3.1520195 2.4702327 -1.167082 0.5948101 -3.607194 -3.8941755 -1.783178 1.4238292 -1.5126777 1.4234716 6.216301 -5.4627767 3.6730657 -0.7515223 3.219438 -0.68018824 -1.091074 1.8814754 4.8027825 1.1171049 0.30184355 8.106002 1.8284092 -0.39144546 1.4939673 -1.8712711 -1.2501078 -4.1853733 1.6395335 2.3751352 3.5559492 0.55400777 -1.8812131 4.893629 -2.3598704 0.8197583 -4.9679704 1.931755 1.9319092 -4.2277317 4.248197 3.361098 -5.518245 -2.9541085 3.733846 1.513069 2.4021308 -3.4802928 3.9088395 -0.071188875 8.098821 4.8923388 0.24843526 0.056571797 -0.6051775 0.8174075 -3.1878908 -3.6871455 -2.2111673 1.7901719 -4.0128264 3.1922193 4.5475645 -0.14580077 2.9456785 6.1695504 -1.6016366 0.6588359 -8.774342 0.5691124 3.254376 -1.117852 -0.5948289 0.6053531 -5.6381655 -3.5161102 4.1405263 5.250892 0.7565626 -1.2888029 2.9530873 0.114690416 2.9694495 6.201583 -3.9774199 2.898448 -0.95312667 2.7411153 0.8915274 -3.783246 -0.44388536 -0.4792869 -1.1292503 0.057261243 0.36879557 -3.910851 -1.0353385 0.79389596 -0.78809583 -5.261838 7.6069703 -5.9610963 2.9991305 -4.182928 1.6389925 5.4208145 2.3033867 4.6602354 3.0731838 1.3625772 -2.8731947 2.4439678 2.2527819 1.8138715 4.6213655 -5.1244836 -4.9455066 2.022278 2.0403576 -1.3800812 5.645464 2.1302545 -4.328103 1.5092686 -0.40042475 4.4420743 5.173496 0.03628455 -4.489564 -2.6089668 2.6522024 -5.907833 3.127726 -3.3756647 4.586013 -0.40331304 3.3707383 0.8581388 -0.37404242 -2.3299253 -0.20755449 1.9252062 4.5990996 3.1498768 3.5284524 2.7151854 6.2580957 5.4896216 8.00045 -2.8682847 7.057959 -1.8711979 0.17324695 -0.1877835 -3.461923 -3.7603145 -5.6527247 1.3364227 5.9120984 -4.605288 -0.23704934 -0.8551166 -0.9734444 0.84651434 8.766621 -0.74715185 3.4888844 -5.2847514 4.679628 -2.354628 -2.7541437 0.98667 5.1462126 -1.4457004	Cadmium nitrate tetrahydrate is a hydrate that is the tetrahydrate form of cadmium nitrate. It has a role as a carcinogenic agent, a genotoxin and a hepatotoxic agent. It is a hydrate, a cadmium salt and an inorganic nitrate salt. It contains a cadmium nitrate.
86289852	1.5921208 4.70457 0.91609496 -5.713192 1.3197006 -9.347429 -1.2239417 4.502569 -0.13496041 3.7950459 2.1293893 -7.678046 -3.7020745 0.97374 0.0836674 -1.4508014 1.1188616 1.4046886 -15.2644825 4.178455 -7.053639 -9.8631935 -3.153907 -11.803483 -5.5102024 6.1534095 1.1029248 9.639816 -3.794259 -5.473523 1.4388189 -3.8434172 -0.2124482 7.5371494 10.876864 5.3694143 -5.4357553 14.335996 -3.556209 5.024038 -6.997345 -4.281328 0.16172814 -0.33554786 -8.2668705 -0.8636311 -1.8256007 3.441689 -0.009880226 11.939638 6.7608213 1.0818969 7.0662413 2.766497 7.5867276 -4.2775574 0.6145202 3.0887551 0.05779496 -2.7049246 -0.13740864 -10.475433 2.1931117 12.393765 2.451718 -0.9973244 1.2078464 0.6147762 2.1722288 -4.308468 0.26153487 1.3369685 -7.235446 7.1445966 -1.2671963 -1.7495965 -6.0774527 8.566402 1.3102989 3.4056437 -10.491648 -4.4350586 0.20145574 5.8781295 4.165043 -3.8529713 4.9074125 2.6772466 12.262656 -5.158426 0.6895273 4.6155596 3.8979723 -0.26474157 -0.40952072 -1.3562871 2.035671 -1.3708134 3.5517778 3.2197773 7.22429 2.621043 -7.6008625 -3.0218468 -1.6787297 5.774721 -1.99242 1.2575309 1.5744404 9.549692 -6.9732304 4.594697 -4.420303 -1.0486228 6.4208603 -4.981371 -1.6798322 5.2427516 7.3432007 8.746289 10.100816 4.378441 -9.902395 -2.378434 3.8592622 -16.559643 10.467523 10.125572 -5.5811534 5.7336717 8.5214405 -4.1078606 -8.598208 8.023893 11.387963 -0.97414374 4.7809267 2.33236 14.935082 3.5617452 -8.386742 0.495696 -0.13044514 5.531046 14.348669 -12.911525 -6.878662 13.697553 -9.980765 2.5141537 5.4821916 1.2382722 -8.019402 2.8324564 -4.6870017 5.1282477 11.615192 11.263662 16.149075 -2.3636327 -13.855556 1.5357748 -6.8895435 -5.6382475 5.5703516 -0.3206171 13.999832 9.71328 -6.986161 4.989468 5.4550004 10.335221 1.5422323 -0.37942702 -2.9121773 -0.6616879 14.974399 8.420693 -10.436804 -10.650632 -1.1370078 0.6505549 -8.453435 1.5577444 6.369704 2.953986 -2.3360033 -2.0241532 5.516141 7.1133504 5.6924143 12.242687 -1.4673357 0.22876635 -0.24245255 4.012176 1.7802671 5.653681 5.164901 2.0428927 -5.6292424 -0.41855738 4.9945116 7.700614 3.698276 -6.620424 -0.27943966 -0.37411013 0.024171567 3.5491455 -0.48686147 -1.4292592 0.1634659 -8.56424 -1.0409726 2.0986977 -5.749993 -1.9206156 6.6791854 -5.139057 -3.1177194 4.2196555 -3.559731 6.5971146 -15.702669 -1.7079697 -7.5258045 2.6590242 -3.5591288 6.4668303 0.84600705 2.317751 -3.0976322 -3.0100503 -0.21917088 0.4172086 12.524343 0.84154683 -7.834225 -2.4865081 -1.6864525 -2.909537 1.4945214 -1.6995243 6.9321737 2.6567645 1.631908 -3.5292826 -4.127716 2.6041346 7.181338 0.88346785 -2.9074624 4.352952 1.7824025 0.24645963 6.442685 -10.634306 -6.672078 -1.1175588 -2.3054588 -6.324701 0.024869325 -3.6056848 4.464039 -1.2714895 3.1665652 -5.1405063 8.499799 -3.0571592 -4.0023174 -2.1651762 1.3332596 1.0592535 6.6905923 11.388795 -4.100263 -7.012085 5.1838303 -2.0503335 -4.6574287 -2.6677797 0.049940318 -1.7440325 8.20489 -2.034454 -1.6164769 -1.6692165 8.886407 3.72206 6.085559 -1.7672322 11.095468 -1.9692968 2.3533018 -12.501232 3.529905 -1.813992 5.8119464 6.474292	Bhos#28 is an omega-hydroxy fatty acid ascaroside that is (3R)-3,16-dihydroxyhexadecanoic acid (oscr#28) in which the hydroxy group at position 16 has been converted to the corresponding ascaroside. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#28 and a (3R)-3,16-dihydroxyhexadecanoic acid. It is a conjugate acid of a bhos#28(1-).
70680368	3.3545005 7.820239 3.2438095 -15.338191 2.074187 -10.148033 -5.004517 9.684461 -10.682179 5.590046 10.347646 -15.7536335 1.1474966 -4.8991776 -2.8717597 -6.82557 -3.313802 8.421429 -17.370165 -0.45753682 -11.3643875 -7.3268933 -1.1193252 -23.248686 -5.119896 13.818367 2.7264128 15.41249 -10.280425 -9.395564 3.6345565 -9.823528 -2.779546 10.873996 13.889747 11.363967 -9.573808 23.23248 -5.8514495 12.823743 -3.067375 -17.380726 -1.5174472 -3.5189989 -18.427547 -1.0085849 -4.6732006 6.8512926 -1.6506245 13.391381 12.538942 7.1663 10.81396 9.482103 8.478169 -12.748899 3.8694205 -0.5250815 1.1926036 -7.2901106 -3.7164576 -20.072237 4.4193397 22.452902 9.691492 1.3154061 0.6957949 -1.0894208 4.346066 -5.0221825 -0.8871603 -1.4741397 -9.145576 9.276591 -5.020877 0.873405 -3.1524363 10.356576 2.6241064 3.9963267 -13.497618 -2.1592295 0.83250535 13.625959 4.679273 -2.0872312 6.0033484 4.956327 23.022493 -10.23874 3.989852 10.282698 9.1270075 -2.5705633 1.6371758 0.04450932 0.7432472 1.7895261 6.8466916 14.283036 9.836706 8.169046 -8.986333 -1.7156376 -13.411868 8.183368 0.56672186 5.280176 6.4213867 15.621535 -9.947389 7.909988 -15.198196 -3.613638 2.499455 -3.1096036 -4.42386 8.546085 10.362063 18.672457 20.370844 8.258349 -11.8135605 0.90286213 7.36925 -26.365002 13.547182 20.767153 0.8178698 10.085873 21.62325 -11.967302 -7.4570074 7.487078 11.696468 -6.761907 7.030839 4.558261 25.065863 -2.1069586 -12.385563 1.9269165 2.5118496 10.225641 19.67016 -28.137568 -9.5084095 19.01311 -15.654989 1.269816 5.015877 -1.9284383 -13.081199 7.1029696 -9.158441 4.560673 8.851683 18.433023 25.762955 -1.8579383 -16.792744 4.4612966 -9.613333 -14.38893 13.282864 2.9280896 10.914279 15.582079 -7.658091 12.228035 5.0366755 17.209414 -3.127582 0.99927956 -5.7627664 -2.631234 24.684097 11.398642 -24.254475 -25.795057 2.4266992 2.70444 -9.018649 3.8449116 13.465339 9.021704 -3.5974405 1.2048936 10.077453 18.03814 5.6054754 22.689312 -5.8588233 -3.0135612 -0.27384487 2.5552373 2.146525 12.641922 10.2692585 2.5896177 -9.941101 -1.2757783 6.340838 6.6866217 3.592795 -14.25176 1.6382442 -0.20387915 1.5331595 0.18954152 -5.8999124 -2.1924877 8.280541 -16.122179 -0.4944713 -0.589883 -12.162658 -2.7659345 14.733194 -6.8510013 -6.042241 10.362455 -8.399751 8.1222315 -31.949379 4.2751813 -9.596005 1.4042637 -12.961922 15.579664 -0.0066195577 3.2988012 -10.808796 -8.041288 3.2356153 -1.1087381 18.389408 1.0653225 -8.615622 1.0964218 -2.9336343 -5.625531 6.907721 -5.4418855 7.92363 7.838899 2.4598238 -5.5582495 -8.232547 14.119484 11.455731 -0.9585294 -1.6311569 5.4410887 2.686688 -7.602806 11.53235 -11.766058 -12.448811 -6.296261 3.3986416 -10.226522 -1.8489186 -6.463317 10.007681 0.7377 3.2575989 -10.096039 14.277178 -6.587573 -9.018917 -8.101637 0.1477989 4.06461 2.9117525 20.093935 -6.164543 -5.425299 12.680923 -7.9398675 -10.877002 0.2650785 -5.0634165 -2.0534651 17.406181 7.612499 0.7525154 -0.012976617 12.821176 10.885721 15.358628 4.5459695 11.459153 -2.7070615 4.544907 -13.900624 8.414218 -0.3397661 7.444323 8.328723	N-tricosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d40:1). It derives from a 15-methylhexadecasphing-4-enine.
12912363	3.8134558 14.188827 6.232107 -3.4366772 -6.8230085 -32.8328 -0.5781731 -1.2026149 23.626858 17.213049 7.4903364 -14.293938 -17.910156 26.359577 12.143346 -2.6484284 26.82765 -15.977363 -50.845043 19.333391 -12.017664 -35.531178 -24.14178 -9.411482 -27.306097 5.60745 3.0279412 30.166668 3.1622958 -14.514071 6.2673526 2.372249 4.9936423 20.970842 42.17304 -1.4548458 -6.73317 20.096176 -3.3695211 -2.8637362 -25.06919 9.094953 11.121422 -4.043983 -8.391092 -0.56746686 1.5056899 9.752435 -3.0429204 39.143494 17.319391 -13.460335 21.980345 1.4544106 27.5153 11.95439 -8.137197 22.435146 -7.627829 -6.114783 15.830428 -20.918056 -1.1669593 26.723537 -13.105733 -6.494759 9.937913 8.90397 4.15728 -19.367342 -6.3633614 9.581857 -25.017115 9.096722 7.5050898 -12.776423 -27.02985 30.959496 2.9429119 4.603446 -17.70086 -11.885844 -8.151788 12.506244 9.685068 -8.47438 19.414835 -2.42002 23.13175 -9.99818 3.6600914 -4.761089 -1.8067594 4.9538145 -3.4333732 -2.5821369 14.868417 9.706347 -2.1983778 -10.525477 17.588627 -10.498788 -26.607603 0.98692393 21.408037 15.856836 -8.285 -5.4169946 0.41523805 17.85767 -20.768745 15.047133 9.120373 -7.4513097 29.979288 -22.85258 -9.2313795 6.992748 24.814491 22.418953 19.646954 9.88969 -19.529314 -7.8809524 17.169521 -47.68064 34.34333 16.981907 -26.092249 23.526443 0.172353 5.089744 -29.970518 26.982971 43.85945 12.694844 13.386523 0.1531913 35.172596 30.861286 -22.540285 0.23404169 7.7287564 11.941228 36.805138 -22.595081 -21.904596 31.311337 -29.054646 4.184073 8.075829 3.5273945 -23.904993 11.044103 5.9623938 10.170441 32.995644 23.168768 42.109756 -13.366919 -36.097908 5.0718737 -18.758425 -7.40733 -6.699809 -1.6495422 55.309853 17.77113 -23.74539 -5.274435 17.431807 27.593367 11.426389 -3.02283 -8.629021 -3.05541 19.844595 27.089865 -8.451037 1.5107725 -21.331142 7.388169 -24.895584 0.11144713 9.109545 -5.2662816 1.639012 -14.152253 6.1152663 -1.6697267 17.415192 15.503682 8.665708 2.6340623 9.522908 16.37254 10.193928 -0.6399093 5.677861 9.222509 5.995694 3.8168943 15.186974 29.58552 12.352443 2.5260658 0.72342265 -2.0308084 1.829067 17.83788 3.8366013 -4.085723 -21.800924 -16.110653 -5.368276 16.154074 -0.010131336 -1.5339212 10.562345 -7.708889 2.9672046 -7.6434083 -6.6622796 15.031298 -7.317177 -24.457626 -20.723885 7.100226 11.252033 12.504069 1.8951343 4.6540895 9.0397005 0.09103738 -3.0459397 5.5212913 24.053505 -1.632407 -25.673294 -22.085928 -12.108862 -1.7914883 -6.5571423 -0.02929023 8.058776 5.1160364 0.15531334 -4.8017883 -8.89617 -7.9518104 5.9974065 7.448354 -11.987035 11.0701685 11.671198 23.21556 5.2814746 -30.25524 -9.798827 7.4443974 -21.938654 -6.7156014 -2.5365095 -1.7447445 -0.9164278 -10.893668 15.463287 6.211206 20.484175 -4.8205466 0.11337866 -2.1433125 -1.671046 10.396529 33.114887 23.716131 -5.5662794 -8.855774 8.422832 3.6885915 -10.905425 -8.168961 -0.89026076 -1.7109393 13.867688 -20.95892 -24.143227 -9.956598 31.208355 13.155891 11.470153 -10.224914 44.363594 1.701847 1.7092876 -37.204098 -1.0084074 -6.4983244 15.074444 12.140373	Ginsenoside Rb3 is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antioxidant, an antidepressant, a cardioprotective agent, a NMDA receptor antagonist and a neuroprotective agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.
71581119	2.0595622 15.74201 -0.36714196 -22.535013 -8.374807 -25.429317 -5.465516 13.840272 2.0466268 23.876707 18.767668 -16.87886 7.7552595 12.990584 13.572162 -21.60164 14.947509 -4.1941214 -50.1711 -4.6027317 -5.996361 -27.269962 -21.504797 -27.525265 -19.404291 -0.09351607 9.384318 45.956272 -12.812313 -22.278004 -3.1344903 -3.0771382 8.4797535 13.752616 39.60373 12.431572 -4.3271093 22.331148 2.1040764 0.57597053 2.7974744 -5.1135693 -2.222965 -19.160936 -24.902996 10.1163 0.8386808 10.132047 -5.275551 26.967743 28.080116 -12.647399 31.077559 23.737514 29.019907 -9.9479 -11.078463 -0.024973817 -8.8998165 -19.901253 17.690063 -22.716095 4.287578 31.919363 -14.740029 10.0845375 12.169944 -6.66594 21.720161 -7.8851137 13.547453 15.58001 -39.22026 10.1967745 -8.32091 -2.4817219 -32.941345 15.722401 9.961726 -10.006123 -23.752474 -7.27049 -12.768489 11.832248 8.5589905 -1.551604 14.110293 -1.405333 25.005123 -8.973853 -4.3737 9.894153 24.031647 6.003355 -5.000667 -4.282458 25.200493 2.11481 12.053234 -6.1210012 18.609161 0.3204346 -30.518354 -11.697537 -7.1468396 13.618958 -3.1278589 -5.0404596 17.740604 18.947996 -18.369707 10.409451 -25.409372 -5.1009135 7.093047 -15.7239685 -15.858015 11.293229 24.18584 36.29303 33.479477 6.121389 7.617488 8.309583 11.112575 -56.88264 37.9809 31.999598 -13.624077 31.404745 16.157515 -1.5883412 -34.95234 29.76728 41.733055 -2.3830905 5.0221105 5.8050356 60.53757 34.45199 -23.611172 -0.36028284 -1.3266957 22.455658 35.98117 -65.50477 -11.672937 26.593426 -46.97025 7.0612655 -5.0505853 3.7048032 -48.15412 18.076216 10.924132 0.52337164 31.407583 41.732533 57.760113 -19.548264 -51.796597 11.8547535 -17.283125 -24.002401 14.191421 -6.6261687 28.287867 32.299274 -30.34785 7.172702 19.232796 37.28698 4.1247616 6.5271177 -18.67937 -9.703888 43.99071 33.513733 -13.845727 -17.707195 -8.873531 4.084154 -27.617851 -2.5686355 22.182665 4.896708 -8.550328 -4.9681883 4.2899547 5.1901135 7.4795284 39.739742 13.439628 -4.5713134 1.3080657 10.02906 20.250362 2.306345 5.1297092 13.823875 -5.9846244 -1.4056214 18.325209 26.938505 3.1059444 -5.7155795 4.7975616 -8.528167 9.210408 11.259712 -15.020298 6.162628 -5.8304744 -26.004091 4.6555266 -0.045393065 5.0255527 -2.1034956 28.742493 -9.212128 -3.917647 22.966969 -19.68008 19.718512 -35.92849 5.823965 -17.919703 8.761816 1.8095535 11.587816 2.4725037 9.785576 -9.744972 -15.341974 7.9002833 4.5431385 21.736881 -16.586945 -23.263878 -25.805136 -5.088704 9.41913 0.56793034 -14.609623 4.0644054 11.412108 0.9801862 -5.5329385 -10.454316 20.43607 11.494095 0.5701549 -2.2280114 7.4868464 10.449651 0.7235651 13.661788 -29.285202 -13.790669 -4.628506 -9.163085 -32.046047 -7.92048 -2.1864786 6.406895 12.965999 15.678796 13.391937 21.078753 -10.2497 -12.0897255 -4.1555696 14.904761 6.7646723 15.838679 32.535526 -2.9436407 -6.9271083 17.79467 6.812922 -23.224886 20.322279 -17.057121 -5.766675 26.079683 -12.042794 -7.4743595 -10.033823 35.93431 21.327549 27.64293 4.89289 28.239693 3.8109338 4.3329434 -28.15139 0.8940401 10.492613 14.922763 10.671427	Beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of a beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.
151018	-2.9547675 2.9563034 -1.4395536 -1.2575818 0.86133397 -5.9230857 -3.0014846 1.4350512 -2.0705423 0.03058143 3.8624132 -5.9075265 1.7112508 6.133635 2.6051798 -0.7064527 1.2428087 1.1436378 -8.755132 5.4821386 -4.0040326 -3.253968 -0.21277905 -4.824678 -0.9212062 0.041763425 -0.9796625 4.6274834 -3.076169 -2.9634273 -0.566506 -1.255055 3.6606789 2.6153336 0.9745152 3.2174802 -0.047142655 3.2982326 0.08925258 2.1570003 -0.8725252 1.5538826 -0.7227751 -3.32554 -1.4377244 -2.3939385 3.6190264 -0.9451463 -0.30825204 3.4041553 3.6504853 0.26497364 1.7494068 2.5777583 0.3770322 -1.2167335 -1.7709877 -3.0657785 -2.9529843 -1.9531573 -3.5631692 -1.0401189 0.5080694 2.9883924 -2.5959573 1.5702907 -0.35518035 0.5653918 -0.23044306 1.9940882 0.7807739 3.0383403 -1.8418254 -0.09691125 -2.1014132 -0.4041879 -4.1219053 3.8314002 3.1204112 7.078853 -0.40151525 -1.8166533 0.20008409 1.443163 0.06578213 -0.9067996 0.8938513 -0.47169235 4.7996273 -0.95019966 -1.6989853 -1.5026993 -0.7323789 1.2552658 0.8575618 1.2855269 0.29763094 -0.07092138 -5.010337 -0.42276835 -0.5071531 -1.5916572 -4.5996957 -3.0922897 2.3953207 -0.44646987 1.9586555 -4.3317494 -0.10462479 1.8267703 -0.50408036 -4.7785707 -4.280464 -0.6016121 4.024503 -2.924496 4.652113 1.5262803 2.1550512 4.695663 1.6097972 -0.58959615 -4.8701916 0.17411731 4.9871945 -4.873125 4.6653357 4.6935725 -0.51884174 1.5155674 6.475975 0.13132913 -5.9136267 2.146396 6.8534923 2.213247 -1.9285424 -3.2503216 4.443479 4.6200156 -3.1552162 0.09655364 -0.16780874 3.677731 8.630501 -6.24616 -1.5245528 1.2726701 -4.9755216 3.1104937 5.236579 -1.1046113 -9.7713375 1.259839 -0.9441405 1.5030615 5.6343126 0.918012 2.4002767 -5.1360455 -2.6613047 1.0697314 -1.6580101 -4.4642467 4.3822193 -5.4683843 7.0171995 3.5382345 -1.6734966 -1.5709716 -1.5375663 1.2083685 3.7346349 -1.7763573 1.8891875 -2.5591593 5.098822 1.821051 -3.9348714 -3.598784 6.5474854 -1.6760583 -4.069151 -1.6251113 5.745447 -0.43170798 -5.2961054 1.9026126 0.5090363 0.7630336 6.4865427 0.57251275 1.2491052 -2.6668477 -3.9955704 0.83034873 2.207327 -0.7092358 -0.6536797 -2.7267308 -0.4157675 -6.200579 2.368096 0.23844159 -0.12113197 0.8445466 0.8206791 -0.27531868 4.9290714 3.0638707 -1.0345762 5.0897317 0.55196685 -0.15702166 4.7025685 1.2110723 -3.3819017 2.8146148 0.8177192 -2.1237319 0.62087727 -3.431359 -4.304364 -0.27246684 -7.466318 0.094182104 1.4440074 -1.9156069 0.011435635 -0.9315331 0.76705337 6.3297777 -0.19009657 -2.9658606 -1.0653973 0.3551751 0.5195367 -0.07443531 0.58905464 -0.38378766 1.7783587 -3.078174 -1.6868747 -0.68247354 0.13697536 -3.049853 1.2631133 -0.14870965 -2.3693783 2.3028362 1.6674757 3.8277383 1.2077444 0.72431505 -4.786296 0.51637393 3.253323 -5.995104 1.788706 -2.687891 -1.0625052 -3.665501 -3.6304462 1.8989241 -3.6047688 -0.0010861307 1.4626577 1.0696365 1.1749544 0.51641476 0.35656708 -1.2466495 1.0001134 6.7878003 7.9818487 -2.8380444 2.9579952 2.4210322 -0.33380818 -2.3304622 -5.2051873 -5.661275 -4.711113 4.707079 4.5122514 -4.3370075 3.2574434 0.50439227 4.4806123 -1.5868446 4.015709 0.36675367 5.7576466 -3.3936894 0.6446828 -2.3646514 0.2350145 0.35710996 2.2057202 3.720425	5-methoxytryptophan is an L-tryptophan derivative that is L-tryptophan with a methoxy substituent at position 5. It has a role as a metabolite. It derives from a L-tryptophan. It is a tautomer of a 5-methoxy-L-tryptophan zwitterion.
70679221	2.3872266 11.460635 4.9537134 -15.51282 3.0956452 -20.80761 -4.1821704 10.371682 -5.1415386 6.479062 9.379772 -21.573112 -3.961964 -1.7941632 -2.164708 -7.5939245 -3.937392 3.7874432 -28.309782 4.3682647 -16.769938 -15.15762 -5.5756955 -27.58397 -10.11239 16.31487 3.7551982 17.322937 -10.309926 -13.2953825 4.4390545 -10.309289 -1.8532046 15.72185 20.57832 12.463555 -12.630436 28.425234 -6.8359694 14.844982 -10.010409 -16.586195 -3.1619015 -3.4726832 -20.67033 -0.9179811 -5.1822486 10.345294 -1.6315055 23.73234 16.471218 6.5775595 14.019799 9.999372 16.545992 -12.166701 4.6809382 3.520172 -0.26072568 -7.215876 -3.4560606 -25.640507 7.1763783 26.003784 7.6539164 1.1714916 2.6009815 -0.17380577 1.8003912 -6.718928 -0.57395405 1.6173662 -13.3414135 12.71523 -5.7145295 -1.5444052 -9.310626 14.692716 1.8943553 6.0016327 -18.217539 -6.7135262 -0.87264425 14.291606 7.754678 -5.079554 13.143843 8.287744 27.922306 -11.042335 3.2968469 8.449492 8.528235 -1.849628 2.6254544 -0.66058505 4.0580773 2.8350587 6.4059086 14.876638 14.758275 9.688946 -15.131918 -3.6748645 -9.289635 8.554443 -0.75412154 8.589277 6.1836205 18.056707 -12.8724985 9.011043 -13.469748 -3.5754094 10.107127 -8.09969 -5.4749055 10.611029 16.153484 22.393764 24.80002 11.125989 -21.140945 -1.3339828 8.331229 -33.90415 20.135832 26.061403 -4.62478 12.643179 23.24144 -9.213787 -13.352675 14.410603 21.952057 -4.912332 8.5522995 3.5459774 32.83197 1.1675004 -17.732891 0.94649744 3.4327767 12.3703785 30.792156 -32.334007 -12.370333 25.237432 -20.466297 3.011171 10.047774 0.21942416 -17.677877 9.48956 -8.696196 8.470732 18.491251 23.394686 33.932846 -2.992113 -24.244125 4.2867765 -13.688733 -16.360046 16.024715 2.4536326 25.370647 17.334301 -10.972977 13.210791 8.212105 23.78564 0.45781216 -1.6430371 -7.406836 -2.6286469 32.177315 18.607584 -27.983915 -30.657028 -1.7750957 2.8629434 -14.097915 4.817757 15.053799 7.3624854 -1.1675705 -1.9933748 13.450438 19.123085 8.621467 26.206945 -5.646187 -1.0115254 -0.10737613 6.0521264 1.6334094 14.28678 10.144444 2.3882377 -11.267978 -0.9788448 9.461909 12.294065 6.6643543 -15.768632 -0.04492344 1.5538837 1.792405 4.338609 -2.7553573 -4.6675105 4.2282095 -16.813473 -4.190861 4.4918094 -15.478786 -0.84468246 18.468393 -10.958116 -7.6435275 8.820755 -8.009628 12.050112 -35.49633 -0.82491845 -14.208596 2.8903382 -12.697528 19.157843 -0.093733534 5.283429 -10.752841 -6.772561 3.2165527 -1.9718603 24.46249 1.6535324 -13.923035 -0.5750408 -3.9916627 -6.488777 6.882225 -6.166203 14.297956 8.817936 2.8252544 -9.243349 -9.172443 12.990141 13.149473 0.91656935 -4.1585813 10.281637 4.317687 -2.461643 11.0520115 -19.8987 -14.892709 -2.7202766 0.95334715 -12.818439 -0.25705123 -7.3401666 11.196497 -0.9411833 6.067299 -8.853465 19.352821 -8.350149 -7.718727 -8.25149 -1.5349685 3.915671 12.320547 26.593254 -7.5412073 -10.236656 15.757136 -4.8470926 -9.711931 -3.1756277 -4.7954006 -2.163229 24.218605 3.5957208 -2.4114325 -0.964004 18.294086 12.397005 17.620943 2.7798886 21.10212 -5.4312024 5.7522726 -22.494337 7.463949 -2.166459 12.229576 11.642547	N-(2-hydroxypentacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
24779162	7.342475 10.554488 5.101377 -15.400423 9.0991 -12.289839 -5.4224124 14.231326 -10.782929 7.4821596 15.366778 -18.82215 3.35249 -4.277486 -3.7365053 -11.083862 -5.318923 13.486378 -24.09361 -1.1351597 -12.752508 -10.104943 -0.10175654 -27.867178 -8.725757 18.504156 -1.0645524 21.042913 -14.430207 -14.393974 1.6434408 -12.295562 -3.4407732 12.417315 16.49613 13.976416 -11.923078 36.120106 -4.440117 16.075903 -8.120923 -19.57704 -3.8458192 -7.796134 -25.411478 0.05097457 -2.873689 5.888743 -1.1634369 11.760249 19.486555 6.2137046 14.971935 10.366761 14.679544 -18.951372 3.7322567 -4.5481634 -1.6120644 -8.637029 -3.8958223 -25.586662 4.1287646 28.61978 13.728477 2.9646816 -1.027215 -4.6760883 10.759483 -5.531485 -1.9745532 -2.7042 -12.146197 16.076572 -3.6980631 2.720054 -6.9786286 13.451778 3.115607 6.175981 -15.267599 -4.2471757 -0.25121993 14.371959 4.015789 -0.32776734 11.745045 9.827977 29.250486 -13.068654 3.719609 15.2462015 15.030992 -3.9516072 -1.3536323 -1.1594054 8.97121 -1.7584755 15.283652 18.543766 14.168514 12.166797 -9.872898 -0.9377675 -25.169853 10.710819 5.535946 -1.6535611 10.184271 25.183605 -12.859884 11.875534 -20.8771 -3.037229 7.3250117 4.233798 -3.8518038 7.555403 14.147586 20.114628 29.071928 7.1836023 -19.815842 -1.0235587 9.307821 -40.500008 20.878853 27.965382 5.453068 17.848099 26.649233 -17.563139 -10.438792 11.146182 17.105288 -2.7054148 13.040781 7.8287086 32.584457 0.02443806 -16.591515 3.661651 -0.07240647 10.49133 29.11931 -35.19087 -9.188593 28.862844 -20.351402 3.5786738 10.654654 1.1051258 -18.965807 5.210324 -14.157069 11.663737 13.808706 27.103426 36.811596 -1.9968125 -22.624798 7.6698923 -16.701387 -18.181639 19.972523 0.8148762 14.252159 24.103767 -12.351069 18.73261 14.898826 23.795753 -2.8036714 3.2258422 -5.875768 -2.8458047 36.85334 11.569264 -27.54602 -31.030582 3.4106936 4.6441855 -12.05138 -1.652987 17.003922 10.888676 -7.054019 3.790821 11.186115 20.173578 8.733832 32.95918 -6.194734 -2.3682878 -2.2576115 1.1350447 1.7246408 17.167927 10.245117 4.375117 -19.864576 -3.9440594 8.333772 8.6556425 7.265766 -15.395364 2.2966323 0.8100682 1.6233056 4.688371 -12.009251 -4.001091 10.640077 -20.73876 -2.8206036 -0.16040468 -15.788518 -0.5094074 24.645111 -7.3810782 -8.53536 13.582715 -13.581752 9.57768 -42.103317 1.8819586 -12.699364 0.055353425 -13.1471615 16.33431 3.2318435 7.9181128 -13.96827 -13.55336 3.9064605 2.322597 29.037497 0.078670956 -11.767227 2.981237 -1.5103041 -5.8629365 9.101117 -8.282977 9.275772 7.180571 6.068437 -4.890706 -7.0615034 16.776232 11.434799 0.11764724 -1.0171973 2.5017695 3.1222987 -4.983538 12.3783455 -19.024746 -15.6460285 -11.142598 5.9191203 -13.639359 -0.153081 -12.934837 18.751371 -1.6490431 0.3236334 -16.351835 17.39801 -8.172858 -13.620336 -7.3849745 7.60768 5.0599723 5.31073 27.58237 -9.840019 -14.519035 16.951704 -10.223693 -8.588181 -6.098238 -10.346635 -5.7027555 19.962584 8.918508 6.9844036 -4.368225 13.168905 10.370574 21.854776 7.8291607 14.576724 -2.3794315 12.277413 -18.507444 8.555292 2.4440522 10.985934 14.379495	1-tetracosanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and octadecanoyl respectively. It derives from an octadecanoic acid and a tetracosanoic acid.
5283034	2.0319233 9.221247 -0.70857286 -4.91239 -1.7138178 -7.599616 -4.150837 2.7868469 -4.1477637 6.238345 5.0183477 -6.311011 -0.8033868 4.840819 0.78317815 -1.7924136 5.904434 2.9506762 -12.746823 5.381203 -4.589576 -7.3477726 -3.4698796 -9.6937895 -5.712651 6.8199997 3.404917 12.148057 -2.852234 -5.4760933 -0.11971301 -4.565681 -0.6273339 7.566916 12.459421 5.6106687 -1.9428326 8.89921 -4.104562 3.3003974 -2.2656958 -4.864247 1.9492683 0.040560797 -8.833836 0.7858826 -0.05924751 2.5494976 -1.4694695 7.065368 6.5325694 2.0648754 6.828393 4.079416 2.9003255 -2.6888425 0.060435783 1.5290754 0.41789004 -4.405564 0.33228934 -8.380029 0.30937243 10.424549 0.9590429 -2.195714 2.3704975 1.9602187 2.5424018 -7.3853526 2.6831758 2.2856772 -4.9264197 1.9846536 0.22514312 -0.5032973 -5.366558 9.381199 3.0142832 1.8141415 -5.7363133 -3.1689384 2.064832 6.5683722 2.3950608 -2.662279 0.33395097 0.13087915 10.291051 -7.389141 1.6258175 2.4669943 5.7013807 -1.2196156 -2.0168884 0.9461802 -1.5052017 0.16975687 0.07554233 0.7501044 4.011409 -0.36353534 -7.45748 -3.297935 -0.77189654 4.8887095 -3.189801 2.3480184 2.305638 7.368035 -7.1481605 -0.25867042 -6.99514 -3.414796 2.8312845 -2.9876745 -4.3392277 5.5175366 5.3273163 8.943262 9.648453 3.0502717 -3.8665419 -0.49567303 6.51114 -14.363746 9.404376 10.234954 -6.9424596 6.7270145 8.556195 -3.2878344 -5.764497 2.3976936 10.163422 -1.8652478 4.234805 2.0706384 12.484538 4.4906406 -3.1100955 0.63206947 1.8565214 7.223581 9.19358 -10.880318 -5.124094 9.281028 -7.9497223 0.87705326 2.3222895 -1.7064455 -10.323437 2.4892817 -2.7591157 1.5080647 6.1850405 8.021346 12.967638 -4.470662 -12.219754 4.319497 -3.2760286 -5.658723 3.8662188 -1.2374395 9.06321 7.7043743 -5.157177 3.8629465 0.15415666 8.037258 1.3434073 0.38369107 -1.8749151 -0.03350334 10.614441 6.15532 -6.6855516 -4.3588862 0.53787005 0.39368987 -9.341603 1.3804606 6.520358 2.08808 -2.155204 -2.4791965 4.9989505 6.1049514 4.692341 10.271498 1.0122854 -1.5083276 0.44917384 6.420241 5.6192703 4.0087204 4.533814 1.8103825 -1.0030544 -0.6677107 3.7262733 3.823999 4.0299478 -3.4986217 0.5101537 -3.9152904 2.308807 -0.36516494 1.1639858 2.2898772 3.8228436 -8.577548 2.6793072 -0.996027 -2.492347 -4.723303 4.2414927 -4.6531806 -1.3374106 3.9965756 -4.06416 6.348925 -12.591367 -0.11273709 -7.169392 2.3575268 -4.405316 3.581253 3.3144662 0.38138166 -0.8373871 -2.3069355 0.57714087 -1.3083715 8.987209 -1.2077054 -6.6767116 -5.460182 -2.7544172 -3.5247722 -0.7395934 -2.8029244 4.416994 2.2222114 -1.6802663 -1.4950507 -4.0729885 4.6143513 9.216858 1.2728277 -2.6652079 4.2744246 3.2740092 -3.5649934 9.851728 -5.917773 -7.7765765 -2.5903742 0.9427591 -6.095468 -3.083462 -2.4251795 1.4170136 1.1292096 7.3914247 -3.821999 7.58114 -2.9955978 -4.1121855 -0.41055316 0.1041618 1.9717524 3.9640136 10.593272 -1.5485888 -2.9491482 3.852994 -5.1470904 -7.953087 2.0292616 -1.0916362 0.3152514 7.1646266 0.12186443 -2.6376195 -1.9584948 9.047888 5.818776 3.4272661 -1.608701 8.781957 -1.454379 1.1236416 -6.9891834 4.433034 -1.1633633 4.5810757 4.109155	20-hydroxyprostaglandin E2 is a prostaglandin E derivative that is prostaglandin E2 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It is a prostaglandins E, a secondary allylic alcohol, a primary alcohol and a triol. It derives from a prostaglandin E2. It is a conjugate acid of a 20-hydroxyprostaglandin E2(1-).
6857724	3.049424 4.749871 -2.6595142 -5.499531 -2.7381122 -7.030409 -4.111015 4.2444572 2.0698154 5.8165946 7.335505 -6.1588106 -0.6516913 7.062596 4.955335 -2.7851202 12.248677 0.4185689 -14.110738 4.8664255 -4.052665 -15.474061 -4.990505 -2.951897 -1.5969597 1.791545 2.2954664 11.020892 -3.1600485 -8.711072 -0.17644882 -4.2513847 1.6253502 8.516948 6.871622 3.8380668 -0.21974328 7.6810794 -1.6381766 0.36133578 -4.359377 3.870065 7.9445033 -8.610973 -3.9003696 -2.2996008 2.929261 -0.84534734 -3.3415205 7.938187 8.258307 -3.1217492 6.905042 5.1047425 0.74311155 6.2626953 -3.933136 2.389517 -2.9398088 -2.3544402 8.512506 -5.706646 -1.9633588 9.18507 -5.01465 -2.7581766 5.2553716 6.4095182 0.3244486 0.4504831 -2.0157917 1.032888 -8.383899 0.74144036 1.3816416 -3.5913749 -3.6893282 7.8383474 7.5475307 9.702881 -2.9313235 -5.5238204 -1.3301538 7.560381 2.1444478 -5.0259495 0.8623862 -2.7388575 10.302076 -3.4152162 2.5979621 -1.111796 -2.1656635 2.3463507 -0.4941877 5.4047995 3.0821495 0.5853999 -9.153483 -3.2736742 0.7126266 -8.717904 -9.627635 -2.695784 7.9284515 3.7245204 -2.7420073 -9.207454 -2.1232307 5.9922285 -8.134276 1.0358208 -0.7167622 -0.34214047 9.181613 -3.8596847 1.6065546 -1.4166454 4.139694 10.410938 4.128097 -0.7000255 -6.328983 -2.622271 11.4852 -11.214432 10.153023 5.6076407 -4.4766645 8.551627 4.7345324 1.8261805 -10.686421 5.102012 12.914053 3.437007 0.9502904 -0.08652252 10.241766 10.132942 -2.1397061 -3.5612917 -1.06301 5.1820164 7.552793 -9.313488 -7.7706537 5.3722134 -7.6364083 -0.85744876 3.0434964 -2.8790946 -12.554062 2.1963756 -0.3504008 -0.5601808 8.631799 5.1220694 5.389874 -7.243567 -7.8123655 -0.355842 -5.2761 -4.3035173 0.5274138 -3.7094269 14.945 6.4843554 -11.831463 -5.668864 1.0616939 5.0889635 4.8372636 -1.7664467 -0.44041836 -2.7669842 5.0452824 6.1439967 -5.1391187 2.0538573 2.6935184 -0.0023120344 -10.383592 0.1051265 5.7818804 0.8230361 -9.993307 5.046583 1.0739118 3.1991045 9.443464 3.1086688 0.9117669 -3.2752607 -1.1747786 0.05250047 8.76294 1.06814 1.9756656 0.2050935 -1.4689124 -5.4158454 3.1600187 8.928702 -0.64848876 0.27554756 6.316325 -2.5952098 5.6983895 5.385637 -1.1238458 5.4572926 -2.310502 -7.02712 6.3538604 -0.47717914 -4.3634143 -0.66337764 1.8805859 -1.0748361 4.3486023 -5.370182 -7.4684258 1.9016271 -7.631731 -3.2351124 2.1703556 1.5727708 2.0693705 1.0652056 3.2952886 6.911989 0.4392478 -4.484759 -1.498846 2.535997 3.9377556 0.16016594 -2.9372249 -9.200717 0.29514298 -1.2643065 -7.837844 1.8117188 -1.9327177 -5.775708 1.7837286 1.6815119 -5.100434 -2.2135868 5.84602 4.678729 -1.4178749 0.44515753 -2.214088 3.461126 7.4829 -5.0407224 1.995574 -4.979861 -4.985625 -5.053702 -4.8641176 3.6311243 -5.2178216 -4.1540613 2.2654886 -0.60942173 4.348996 -1.6288476 3.3418715 0.17702281 -0.24095482 11.738487 10.168754 -1.0972495 1.0926569 5.832995 -1.7768614 -2.2638123 -10.90707 -4.2953396 -2.1508098 5.280644 4.9650855 -6.163049 -6.0393686 1.1367171 9.735704 1.5781991 6.795527 -3.797853 14.89028 1.4367046 -2.4388616 -12.348619 7.425756 -2.8369107 3.9645712 7.619148	Platensimycin is a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the oxatetracyclic cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against fatty acid synthase. It has a role as an antimicrobial agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antibacterial agent and a bacterial metabolite. It is a dihydroxybenzoic acid, a polycyclic cage, a cyclic ether, a cyclic ketone, an aromatic amide and a monocarboxylic acid amide.
5121662	0.7593887 0.95933497 0.23303393 -2.2767901 1.5744445 -3.6992795 -1.7294128 2.9114537 -1.5224429 2.2966366 4.5223684 -4.5356245 -0.7892926 0.21117109 1.1021612 -3.651991 -1.7821059 1.2316933 -6.1390767 0.96916676 -4.535501 -2.307521 -0.009743959 -5.555345 -1.0070167 1.3097985 -0.36731112 4.0578957 -4.6691403 -1.8723918 -0.80652916 -2.6167104 -1.2442075 3.7634091 2.7905853 2.8294861 -3.0726008 6.992922 -1.768633 0.9153539 -1.028122 -3.1669652 0.7641144 0.5145108 -4.51343 -0.082871296 1.2387549 -0.24084982 -1.0610036 4.438001 3.3613842 1.5508018 3.922313 3.4511719 0.44741923 -1.6393833 -1.1292287 -0.5264044 -0.8384806 -2.2783837 0.081918165 -3.9446926 -0.18080705 3.8646035 0.809624 0.63763535 0.34871387 -1.1913457 1.774418 -0.30687645 0.77755296 -2.5278518 -1.4003949 1.7612107 -1.8437233 -1.0457816 -2.6383793 4.6040144 2.0111635 2.182632 -1.6183302 -1.7115811 -0.7566959 2.8453202 0.19878301 -0.5522182 -0.55078554 2.2155056 6.182637 -1.610477 1.1261525 2.8250384 -0.02672454 -0.059554037 -0.24238317 -0.0054754317 3.8838174 -1.7952697 2.0759966 4.002075 0.11245938 2.601981 -3.325983 1.0855464 -3.269694 2.3455992 0.4515745 -1.5557104 1.6066309 3.9084446 -5.964003 2.2943995 -2.1017416 -1.3631413 1.9905689 0.95723206 0.11430783 1.8955256 1.5786067 6.0402946 6.5231824 1.1624105 -4.50181 -2.6951227 2.5987272 -6.3137355 4.924653 2.694211 0.9342278 3.1477776 4.993264 -3.981531 -1.627953 3.3538616 2.2985146 -0.17884065 4.846645 0.17894922 5.2391944 1.1128697 -4.278908 0.812822 -0.8633901 0.6904551 6.8872933 -4.6564593 -2.9427528 5.8790584 -2.406053 0.2740556 2.5576274 -1.0357996 -0.48587564 -0.8398757 -1.6820647 2.1793556 2.6251428 3.179095 5.772729 0.5436386 -4.0428963 0.55975515 -4.3017144 -0.8848614 3.8184133 -0.7936279 3.1076221 3.3449156 -3.7905073 2.4950693 4.5984674 5.1385093 0.6477456 -0.1421092 -1.4635394 0.17773855 7.46629 4.398269 -3.9453063 -5.698496 -0.30093098 4.0270605 -2.6708198 0.418492 2.9154925 2.9187396 -0.3783715 0.8703239 2.493683 3.6296067 1.9516231 6.7286844 0.056719065 1.7428946 -1.2018863 -1.3331022 1.8041282 2.9464624 1.2996145 0.38388103 -4.240349 -3.3763113 3.4792705 3.8479853 1.5799687 -1.4272754 -0.53721917 0.25576496 0.04548855 2.658823 -4.1432695 -1.3580463 0.67932725 -3.3811665 0.49690625 0.017098427 -2.0768242 -1.8427714 1.380675 -1.4433458 -2.7903214 1.8817832 -3.794959 2.2356348 -6.3880405 -1.1074644 -1.6584282 0.82397956 -1.294396 2.8048627 -0.16781299 3.1592667 -1.4025556 -0.922955 0.28037614 0.24935773 5.536149 0.14682777 -3.670515 -0.2382201 0.63306427 -1.9379513 1.7059057 -1.2625368 0.92773056 2.0391183 3.9372563 -2.1127093 -2.0837293 2.0507941 1.3198051 0.6821169 0.9860353 0.6690596 -1.0346751 -1.2548431 1.7893231 -3.8527603 -2.2606788 -2.434135 1.7053006 -2.5847256 0.5316858 -1.7407637 2.993911 -1.6845427 -0.2705289 -0.9693028 2.4892313 0.78279626 -1.3472972 -2.9749155 1.1224768 3.519289 3.0510395 3.6505291 -0.5993732 -2.6491802 4.714228 -2.2343345 -3.2273688 -1.7716992 -2.795749 0.7827293 6.5917015 -0.75945973 2.837843 -1.1115425 4.602949 2.9053273 5.8321586 -0.044317752 4.239244 -1.1041996 1.9416726 -3.7737951 0.5966826 0.046240345 3.377872 2.8606954	N-octyl sulfate is an organosulfate oxoanion that is the conjugate base of octyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite, a kairomone and a marine metabolite. It is a conjugate base of an octyl hydrogen sulfate.
20843351	-2.7412245 2.837717 0.7758725 0.09694361 -0.6132647 -13.090467 -0.35175055 -1.0450118 3.8667088 4.4369836 2.0551372 -7.586181 -3.756786 5.2215424 4.897746 -3.062707 1.3440537 -5.88816 -16.48027 8.20122 -6.4430594 -7.6035295 -5.418816 -5.4926515 -5.000575 0.5585551 0.34253567 5.85055 -3.8966115 -5.3147984 -1.4216454 -1.8532784 -0.13729438 8.329349 9.740628 2.145266 -5.512548 6.814306 1.0466064 0.35169816 -5.50908 0.8700489 0.10802832 4.159253 -5.0449 -1.3110037 2.7405446 1.4643656 -1.5700297 13.389177 5.1515584 0.20831853 7.2100224 2.782987 7.1920757 1.6908005 -4.751191 4.7518096 -1.9695239 -2.889989 2.288921 -7.551523 1.0622828 6.1364274 -5.437179 1.1165605 2.2634902 2.5429072 -1.3827572 -1.9696782 1.4377654 2.457731 -5.272297 0.5414591 -1.414489 -4.8072357 -10.870621 8.052633 0.47425067 4.305363 -2.8599937 -3.2525656 -2.865056 5.1001787 1.7370892 -2.157485 2.3656988 1.5247488 6.6536293 -1.6303399 -0.21472685 -0.6018131 -2.0882554 2.941518 0.9615396 -1.2070044 6.552115 0.49430597 -0.66523063 -0.1864649 1.314801 1.511697 -8.362062 1.3494792 4.996395 1.395597 -1.3031515 1.4115832 0.45144364 3.588577 -7.7726226 2.103428 0.28361422 -2.9850073 5.2119136 -3.635635 -0.62780684 4.401814 4.5396976 8.085413 6.209554 1.6591566 -6.844692 -4.2270617 4.8409424 -9.420463 11.099074 4.212754 -5.1794252 5.1868997 3.6732044 0.53450894 -5.70352 10.024104 9.056119 0.001915969 3.8922417 -2.183292 8.699422 6.1425743 -7.2719483 0.8808507 1.093979 1.7175312 15.522089 -3.7201724 -6.2680387 8.153172 -6.501751 1.3675631 4.9562483 -1.6601709 -4.3120832 1.6025827 0.6442358 2.7646513 8.137314 4.7005982 10.590663 -2.7842038 -9.996013 0.95717454 -5.9567657 0.15275727 2.7627048 -2.3929281 16.288965 5.0470276 -6.2921076 -0.9034844 4.6632957 8.164303 4.4238567 0.35145152 -3.1393476 1.7743099 10.178652 9.965948 -2.9792602 -4.3752317 -4.14446 4.2492886 -4.917688 0.26876152 2.3105414 0.4337024 0.19540337 -3.6665742 3.4002976 1.4116938 5.5920806 6.1558433 2.3461547 3.3826218 -0.12015781 2.1628985 3.450319 1.9460013 1.6690112 -0.18469916 -0.9213332 -4.7062206 6.062928 8.638412 2.5269108 0.06955747 -0.7617843 -0.60990024 2.1405852 5.556979 -0.89071405 -0.94521534 -3.3754246 -1.2614896 -0.76435393 6.580246 -2.0630174 0.27577317 1.7431604 -4.1445327 -3.5267043 -1.8962597 -1.6323792 5.4683137 -6.176644 -5.0767894 -4.721105 2.9234512 2.074029 3.6497114 2.7298565 4.300373 1.308182 1.480074 -0.7391381 0.19414389 6.8532047 -0.17969577 -9.022144 -3.680531 -1.5818288 -3.0791628 1.0723286 -0.8202678 2.4356427 1.7570642 3.834563 -6.9970183 -3.7807696 -1.3059537 1.9344206 3.838955 -1.6568693 2.6233828 2.1517622 3.6934462 1.0882025 -8.128692 -3.9549215 1.4624462 -1.6789529 -3.8059309 -0.48605648 -1.1577475 0.30769673 -3.1786072 4.524579 4.101042 6.0541 2.1365771 -0.14528002 -3.77999 0.25533783 5.8336544 10.120452 4.3922553 1.2423054 -2.7333207 5.422177 -1.1870623 -3.7062345 -2.0208669 -1.0862864 3.1575375 10.202647 -5.6406355 -0.17622043 -1.8812654 9.227492 4.4672403 7.359829 -3.6211104 10.614463 -3.1968257 1.101297 -8.346536 -1.1576477 -0.75181544 6.562761 2.5707252	Glucocochlearin is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocochlearin(1-).
129626650	2.5421104 3.4781737 2.5946848 -4.746495 1.4078606 -5.107197 -1.3069514 5.420814 -1.8903474 3.4661283 2.5261996 -7.7149343 -1.745881 -2.1024547 -1.7811528 -5.4090276 -1.3785195 3.0502722 -8.786559 0.28597426 -5.226485 -5.407414 -3.7684662 -10.757208 -2.9716854 8.291879 1.2606326 7.6847363 -3.8348143 -5.9569216 0.10821077 -4.6957316 0.16771005 5.473003 6.940963 2.7150688 -5.503424 12.345121 -1.8887966 5.8045692 -4.0395517 -5.5840936 1.3709419 -0.42441988 -8.346985 0.87944794 -2.1801453 3.1915545 -0.57278347 6.8868647 5.226352 2.004317 5.630161 5.007 4.978949 -4.6395984 1.4687634 -1.088338 -0.17435408 -2.0949748 0.017648757 -8.1089525 0.45657232 8.435761 3.9942312 -1.3919756 0.39094037 0.080742605 3.0691986 -3.811399 0.37630403 0.0042740554 -4.348848 3.9505258 -1.6283597 -1.5896043 -2.1903493 5.5760326 -0.20452994 0.71339977 -5.290621 -4.0036817 -0.963841 4.1370354 2.3583012 0.27346572 3.7057714 3.5027382 8.014197 -4.930475 1.1072394 6.2599654 4.3230486 -1.2265806 -0.37213266 -1.6355584 2.1623917 0.05148358 2.9700742 4.8381524 4.538601 2.7000992 -6.3881183 -0.70018953 -6.033923 4.6482205 1.9244533 0.7582818 4.1266503 7.5196166 -3.881533 5.4646125 -5.6746287 -1.8580327 3.6532245 -2.1846051 0.019692719 1.5632472 5.031679 9.091453 10.11277 3.0781069 -7.8154144 -1.057533 2.662415 -12.855911 7.4094777 8.308027 -0.2143179 5.1715856 8.931259 -5.946252 -4.5976796 4.869578 7.99397 -0.59218115 5.2909937 2.4962227 12.562435 1.2776072 -6.228649 0.824258 0.8806406 6.0510645 10.701311 -11.120991 -4.9899955 10.528819 -6.8796153 2.239174 3.8471792 0.49883988 -6.558127 1.1184222 -4.39459 4.2856097 7.5285745 9.17069 13.206908 -0.91900504 -11.012169 1.4653411 -5.563917 -6.698879 6.266095 -0.69954836 7.711308 7.932059 -4.4814563 6.216572 3.1740904 6.3086457 0.58241403 -0.09540588 -2.8731966 -0.8332727 10.558309 5.959448 -7.7552857 -10.081869 0.5673405 1.4382721 -4.9588284 0.88024235 5.2554345 2.7010775 -0.86982745 -0.24403796 4.522376 6.887925 3.3660765 10.535404 -2.944241 1.7618151 -2.2315612 3.2604718 0.08298105 5.71169 4.2069864 1.1346709 -6.96255 -1.6829119 3.646707 6.1387568 1.7731091 -7.135102 0.09518076 0.3549788 -0.47744033 1.5163325 -2.621625 -1.261549 2.3991227 -8.529574 0.3063238 -1.0320314 -6.6045504 -2.299964 6.609985 -3.6063964 -2.0932934 3.1797144 -4.5231 5.669423 -14.144985 -0.55669594 -4.7658854 0.50817823 -4.355832 5.6619678 -0.7917042 1.1618043 -4.1315417 -3.0901191 -0.08138615 0.55878425 11.173302 0.042639256 -4.0659566 -0.11072299 -0.1217902 -3.5267425 0.52785915 -1.9559261 4.1643076 2.4931004 2.9985936 -1.930061 -3.0638494 4.745597 6.3892703 0.29814053 -2.4772484 2.9662807 1.8450091 -0.1657457 5.5696354 -8.68821 -7.38223 -5.1798387 0.26826975 -6.655985 0.6707872 -2.2175603 3.79807 -0.40523463 1.4780154 -5.01593 7.272946 -2.827944 -5.263996 -1.0928905 3.6062977 2.2960439 3.5779498 9.863905 -1.528948 -5.2077384 4.1450133 -3.003469 -3.9648268 -1.9357706 -2.0208216 -3.7231085 7.888373 -0.15218061 -0.21572778 -1.358057 7.8814507 4.353044 7.804314 1.6895247 6.826145 0.4136601 3.4366858 -7.4566383 4.3709536 -0.6276016 4.960913 6.0594025	(9S,10R)-9,10-epoxy-18-hydroxyoctadecanoate is a 9,10-epoxy-18-hydroxyoctadecanoate that is the conjugate base of (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid. It is an enantiomer of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoate.
11100652	9.242724 8.320714 0.9792415 -7.8421383 -7.7603445 -7.8402953 -9.779476 0.9565655 -7.28442 11.109932 18.346916 -7.0396333 8.437667 10.342596 6.725023 -7.447593 12.659008 -0.7957766 -14.698906 4.4878535 -0.07397245 -9.923353 -5.33645 -7.2663198 -10.485605 0.70187575 10.105221 19.567513 -3.3683305 -11.197363 -1.945408 1.5406818 -3.0798135 5.3470955 17.276045 6.2966647 4.2786174 0.13918869 1.7808447 1.6063588 2.4645262 0.44332772 5.5256424 -4.360096 -0.14362103 6.0503087 0.18917958 -3.0279114 -0.91283005 -2.4622407 10.147906 -0.30630735 1.3468635 3.200187 0.38840237 2.8169653 -4.74042 3.8765204 1.5968846 -3.4902513 7.25781 -0.7707017 -4.091751 9.461478 -4.299822 2.690452 3.3548439 3.7112257 4.854752 -10.498922 8.601467 0.40293637 -14.106615 -2.182358 -3.0968897 -2.8958194 -10.892238 9.477115 7.2947803 7.267507 -4.6853385 -0.645206 -0.8291506 12.298847 0.666667 -2.635118 -6.9639235 -7.7705555 8.82267 -4.019383 1.5331692 0.21657123 5.681581 3.5495403 -2.4116359 2.672362 1.3384339 -0.077851154 -5.5601425 -0.7881384 6.4678473 -8.940603 -6.9696965 -1.1658976 -0.04984411 6.413335 -4.3317523 -3.0926409 3.135364 3.6189466 -4.7369456 4.0917993 -10.154977 -9.548525 2.2566223 -6.8269453 -5.124542 7.634415 6.032051 12.518621 8.410047 -1.6936061 10.739407 0.54870254 8.148608 -15.301491 10.084129 5.532116 -4.228308 7.6493425 1.9894147 -1.1263477 -12.319706 4.6171956 8.630009 -2.2011936 -0.15746062 -2.2002654 15.328892 12.586002 -1.8694487 0.47913185 1.0058941 5.710269 6.7457266 -19.104567 -9.273642 6.962909 -5.062812 -5.2530894 -6.8039722 -1.2052324 -11.259627 5.7065873 8.408102 -7.1854615 -2.307289 7.615402 11.527515 -6.761853 -8.974865 9.138987 0.98334056 -5.024408 2.2939882 2.5963404 3.948464 12.056929 -7.2043138 -2.0523252 -0.26189658 13.835687 -1.4564568 6.055493 -5.774051 0.8917365 7.3094506 7.110539 -1.1515366 -0.016493097 1.8092515 -0.62636536 -11.405602 -2.3235915 -0.2840855 -0.510751 -11.877719 1.6628188 -2.6419559 -0.33253884 6.443309 9.183246 6.9794183 -5.2240744 8.56433 7.2543397 12.154191 -5.7915993 7.2224817 5.549807 6.606544 3.0813906 1.2360297 4.098368 -2.3468966 -1.2332671 4.906088 -6.828372 8.20974 -2.409161 -0.58860457 5.5305243 5.2583013 -3.694381 6.459551 -3.3552127 3.8859406 -5.744579 1.8150992 1.0384076 2.9028974 5.7381787 -7.3595867 1.5490402 -5.842581 3.9219086 -1.7201842 1.3333758 1.5302826 6.3496566 1.0497571 5.663589 2.6791813 -5.580128 1.5638523 -4.61652 -2.8336768 -7.408803 -6.0236435 -12.815287 -5.1386023 1.325351 -1.8755062 -3.947288 -3.2445574 6.6718497 -4.1025205 3.720096 -4.8014174 4.2836676 2.201253 3.3501651 0.30209965 1.4136784 1.1367236 -2.51819 6.8524942 0.3545199 -2.4856093 -4.2396097 -1.8125489 -5.3765273 -8.25419 -2.0610764 -6.38075 6.2863293 10.047045 3.040819 6.094399 -2.0585806 -3.4374146 -4.424189 0.77610415 6.6008472 -5.050298 3.81936 0.19938688 8.645519 3.048171 -2.4374998 -13.766539 10.893989 -3.8010976 0.7620762 2.0481024 0.8967944 -3.312704 1.8469943 7.584536 9.141464 4.861133 2.4899893 3.8700414 2.743016 -4.856837 -5.4144483 -0.41844404 3.3656006 4.0569363 3.3839931	(3R)-3-hydroxy-12'-apo-beta-carotenal is an apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having an aldehyde group in the 12'-position and an (R)-hydroxy substituent at the 3-position. It has a role as a plant metabolite. It is an enal and an apo carotenoid C25 terpenoid.
22242539	0.72639215 1.294788 0.20444164 -1.7074713 0.59153306 -2.5944622 -1.2405542 2.3879337 -1.1590503 1.341252 0.7477687 -1.9654534 -0.6399632 -1.4614711 -2.0791237 -1.5892704 -0.25407574 0.3352606 -2.751448 0.26538745 -2.4110029 -2.071308 -1.8740833 -3.415861 -0.1308836 2.2133124 0.35968295 1.8803413 -1.0586746 -2.4889095 -0.85371995 -2.4218185 0.61298597 2.2862284 1.3846139 0.9152397 -1.3800784 3.5525706 -0.14247 3.3889465 -1.2034509 -1.9157898 0.111745775 0.013101172 -3.3635201 0.71509314 -0.93660414 1.1914495 -0.82260007 1.4689726 1.3793705 0.47702572 1.7763755 2.3353262 1.0265187 -0.9597539 1.8854783 -1.2777792 -0.3948026 -1.5537736 -0.39765567 -1.379084 1.5427337 2.0160444 0.11718835 0.3280057 0.82909817 0.13777483 0.8979414 -0.1450025 0.9314666 1.3848827 -2.4189942 0.04214026 -1.9361737 -0.787137 -0.9633068 0.780939 0.48496744 1.3383511 -1.9636972 -2.1484287 -0.88891083 1.7891626 0.9416818 -0.37639448 0.13439448 2.3644228 2.062715 -0.5577266 -0.6611692 2.3050692 -0.3540846 0.65241975 -1.4150963 -0.027919248 0.42558149 -0.4819946 0.7203778 1.5294638 1.4257337 0.81532466 -1.2635552 -0.9171268 -2.1345372 0.3267219 0.6351464 -0.776737 1.1507933 2.0564747 -1.6360414 0.56224316 -2.5444407 -0.12830473 1.048081 -0.78721255 1.0987312 0.027220115 1.1659627 2.1131787 2.9921763 0.085806005 -2.6621976 -0.41442502 -0.22349983 -2.9033253 2.170266 2.7156653 0.53496236 1.4135376 3.2806542 -1.7968574 -0.9571649 1.5591383 1.8942589 0.036188208 0.75865453 0.2806936 5.164216 0.4530108 -1.0448697 0.17398672 0.37773648 2.6692457 3.2038293 -3.9100971 -1.7269841 3.8062892 -2.6067715 1.0152836 1.3068243 0.73446274 -2.0019503 -0.09484969 -1.292689 1.1654031 3.6385434 2.4185517 3.4930484 -0.324264 -3.87326 0.68780684 -1.7929791 -2.4751084 1.5566978 -2.0136063 2.3675478 2.046942 -1.6027194 1.7558575 0.81561667 1.4520924 0.4924224 -0.030918181 0.15586862 -1.007509 3.5994613 1.8430941 -2.5019655 -4.0050335 1.9130183 -0.09069114 -1.5407692 0.029515773 2.5806851 1.0519162 -0.81735545 0.40970594 1.0604146 2.4663246 3.017525 3.6884303 -0.5606794 -0.31936467 -2.4816031 1.0024036 0.35031813 2.441306 1.0415188 -0.80828696 -3.1159816 -1.1024415 1.5953554 2.2881973 -0.030462958 -1.5390391 0.38598204 1.0368496 0.3905281 0.97862756 -1.1966484 0.11211148 0.556431 -2.0532954 1.191846 -0.5754181 -2.7420082 -1.9395102 1.3742244 0.14388473 -0.17271456 1.0530895 -1.5440569 2.2298021 -4.8572493 -0.71940386 -0.8578671 0.33119062 -2.2924194 0.8098503 -0.5246862 0.7663325 -2.5254982 -0.9882598 0.76661694 1.2022008 3.745997 -0.452613 -0.106502205 0.5430217 0.67390966 -0.0523293 0.074957296 0.060744792 1.8265996 -0.95597976 0.76971483 0.6320343 -0.80762845 1.0778443 2.9050684 0.09913778 -1.0386814 0.8978014 0.047636107 -0.48191264 2.2380705 -3.0918298 -0.72952694 -1.6873567 1.4761826 -2.2687337 0.36488056 -0.92159736 1.5848058 0.29366863 0.722757 -1.0048168 2.3136606 -1.0881423 -2.134615 0.96077275 2.96258 1.6142188 1.2437452 2.0412445 0.123586565 -1.4881575 -0.6110771 -0.63759995 -1.4360498 -1.2493328 -0.6613838 -1.9928377 2.9791024 -0.65490687 0.84024554 -0.05728248 1.3788437 0.11901045 4.410384 0.50980234 2.1476681 -0.54764163 0.41273603 -2.996011 0.7196686 0.38008422 1.8704658 1.9462862	5-aminopentanoate is an amino fatty acid anion that is the conjugate base of 5-aminopentanoic acid. It is a conjugate base of a 5-aminopentanoic acid.
2762681	-1.9108361 7.044514 -4.195435 -2.8072784 2.2386048 -7.370985 -9.930007 4.2564297 -7.4967403 5.160311 9.23163 -8.955714 -0.8579721 12.125075 9.564892 -4.689328 3.7015917 -0.4467697 -12.371014 5.1369567 -6.1331186 -3.8168678 1.0134195 -5.2265253 1.690089 -0.33878052 -4.5148354 6.162017 -0.6279028 -9.403567 -0.6230247 0.6182336 1.2642137 4.52403 1.8551085 5.37616 -0.34566128 5.845587 1.7909892 -2.383513 -2.2911382 1.9935998 1.1371523 -7.786835 1.087391 -0.50266653 11.648317 -6.9252825 0.33403984 4.479642 9.593077 -2.7124217 6.376443 4.114416 -1.6655059 0.5231478 -3.9139402 -7.179795 -7.208567 0.114109546 -1.0752038 -1.5030148 -1.5119692 2.2332332 -2.9094706 4.1253686 0.35871875 0.33775854 -4.240157 3.7305937 0.9336817 -1.6042135 -2.8792386 1.7944386 -2.5459452 -2.950044 -4.5657234 9.088356 10.873725 7.2880573 3.0547528 -3.3211727 0.62912107 1.0761647 1.4357305 -0.7468445 3.0775743 -3.2034566 8.215332 -2.2022038 -0.8864048 -8.67997 -1.966304 -1.9418128 1.9158708 1.1765854 -0.66024876 0.02008202 -4.3394485 0.5596643 -5.177379 -8.459778 -4.0895495 -1.3392113 4.0374646 3.3757935 0.7163413 -5.8959136 2.9068007 -0.21091413 -8.022642 -2.5835392 -6.866651 -3.957354 7.729485 -2.9133644 1.465369 2.1300373 0.13218209 8.671357 5.368875 -1.3724653 -3.6313994 -1.4380655 11.423658 -9.787726 6.0205154 8.236763 -1.9896713 2.3503764 6.3019304 -0.4633642 -10.440953 2.4960194 7.611243 6.410015 -3.1015818 -8.892122 0.3230586 6.037967 -4.61212 -1.124907 -1.1342819 4.158886 12.058863 -5.0001955 0.78444695 0.3756347 -8.678924 0.5933798 12.061844 -10.030177 -16.288984 4.550594 -4.3090653 -3.2480674 1.81325 -1.2523551 0.80008876 -10.292486 0.7827891 -0.18407057 -6.070473 -1.7088099 10.672635 -2.21106 11.681491 8.059843 -2.5999854 -2.855327 2.2651772 1.0899594 7.354898 0.44766593 5.846948 -4.57572 7.5940676 -0.015254125 -8.806248 2.311678 8.395329 -0.28583992 -8.593803 -3.9281244 3.4614663 0.278358 -12.426153 7.717574 -2.7169182 -0.6003296 8.713918 -2.8171468 -1.1679747 -0.6768526 -6.5858955 -6.2659364 4.424142 -0.16226685 -2.0795944 1.2798245 4.13163 -12.302251 0.7602234 1.4652858 0.56767726 1.1178684 0.6948682 -3.358693 6.519233 2.939788 -3.9517412 12.476205 4.077644 2.9913783 7.7342887 2.582992 -0.5644404 7.2690144 -3.4198594 -4.824328 1.7900679 -13.012269 -7.866548 -6.965612 -6.186873 0.3061275 11.908541 -5.61869 4.723165 -6.318941 4.839391 12.983221 4.4518614 -3.2605057 -2.9018075 1.0057133 -6.196847 0.6262896 1.9708865 -2.6563745 0.72113585 -7.569119 -5.9100237 0.7362671 -3.840502 -3.6525397 7.32619 0.07693123 -8.169689 3.0048642 1.189701 7.261111 8.9691725 0.14213605 -3.958216 -0.43212843 5.8053675 -3.071823 0.68318444 -12.453633 1.3844924 -2.725947 -7.76619 6.3612127 -8.291344 0.46520644 -2.7994304 0.61660147 2.051772 9.897137 3.1302023 -3.1579204 2.078461 12.266316 14.1661005 -7.118767 4.097635 8.988435 2.9025683 -3.0505962 -11.517994 -9.068264 -3.7644546 11.817142 3.931128 -2.3704686 7.12824 -2.5603535 6.7806954 2.1507185 1.4490011 3.0240498 7.6459656 -4.317595 4.8769116 -5.813007 2.5104022 2.6018803 1.3411112 3.8456454	Tetramethylrosamine is an iminium ion that is the 6-dimethylamino derivative of N,N-dimethyl-9-phenyl-3H-xanthen-3-iminium. Used in the form of its chloride salt as a red-orange fluorescent dye.
6325870	-4.7127895 8.0083 1.9154935 -3.067476 0.78126997 -23.954437 -3.27856 2.152607 11.257681 2.7541811 6.646097 -12.98342 -9.387412 19.694878 11.975298 -0.63375133 10.814163 -7.3552427 -32.217064 14.025886 -8.97162 -18.65387 -7.8779664 -9.572661 -5.2396007 1.369858 -0.20252246 11.804026 -0.8825898 -6.144465 1.5633819 -0.4361818 7.5201206 9.981079 15.465573 3.6656635 -3.704922 9.678842 3.308638 -2.817137 -10.151714 3.8037353 -3.7608202 -7.1071215 1.9687147 -1.6789947 7.5205517 0.6286653 3.209732 24.267494 10.848397 -2.2103262 9.78422 3.6896245 10.253118 3.5430872 -9.933478 3.080189 -5.3621464 -2.1877692 -0.53208566 -8.03065 -2.2259576 4.6323442 -5.0983186 -1.2509423 3.652251 5.9673243 -3.202372 -1.5706134 4.378215 1.18951 -8.099395 4.990502 -2.242058 -10.382523 -19.3941 20.603678 7.4388056 9.376722 -5.488353 -10.590403 -3.3297117 1.693009 5.233747 -2.1634192 5.905833 -1.0832151 15.272055 -8.197351 -2.781874 -8.434112 -1.4392467 1.179768 2.0816278 -3.0531862 8.266877 3.3825207 -4.039231 -1.9227456 7.0221276 -9.33691 -17.446754 -1.4443971 14.085597 5.8132405 -0.67710567 -2.7113173 3.8931875 0.7288963 -10.736819 3.8334434 1.3681747 -2.0918176 19.32385 -12.602111 -2.8661118 1.5650647 11.719267 13.344541 12.57959 3.094487 -14.787529 -6.20249 11.984125 -21.745968 16.907358 10.7721615 -17.259304 7.585861 1.3950244 4.3889832 -16.769928 11.484431 28.34707 10.686895 2.4176812 -7.8284044 14.539673 19.09664 -10.292639 -2.5365024 0.7986211 8.413775 27.388506 -10.828434 -7.765452 11.947737 -15.550024 2.0296671 16.749527 -0.68034786 -21.958752 5.4950833 -6.0322795 7.916662 20.171303 7.757435 13.868698 -12.719787 -15.530521 2.6306617 -7.308863 -4.6905565 14.9158535 -4.432732 32.95095 10.330208 -8.584569 -4.4136252 6.6575155 11.500957 12.373883 -4.996234 -0.71714586 0.5800799 12.471256 8.796629 -5.918764 3.7240455 -5.439353 -1.1192883 -17.823387 -4.0759606 4.1902766 -6.3661966 -3.1229234 -2.3045468 0.8483825 -0.11528142 11.05361 2.9848142 2.9543455 6.597078 -6.8609567 4.350258 4.796897 -1.1860372 -1.2501745 -1.6429895 2.7754738 -9.271522 6.820767 12.750145 2.1370416 -1.0443692 -5.3891025 -1.497254 3.981832 7.415233 -1.2659867 4.20788 -6.6444454 -2.7982826 0.1295218 7.476857 -2.1495903 5.876324 1.6235503 -9.820611 -0.020885259 -10.448459 -5.371839 4.4525094 -8.2896185 -10.126282 1.4863975 -1.5346692 7.4426346 -3.7999163 4.6350064 10.790945 5.73183 -0.72374326 -8.190021 -1.3973328 6.7414236 0.68164027 -10.91001 -7.335867 -2.51294 -9.221089 -7.1806197 -0.8579537 9.721337 0.6305935 5.1322546 -6.0106087 -4.217032 -0.6696329 3.5354676 9.048512 -1.4599907 5.575904 1.8633538 6.761158 3.0759006 -18.236738 -2.7547283 -3.181514 -7.328848 -9.02126 -3.2801738 5.1130276 -7.247199 -2.5581665 5.0937743 2.9409416 7.643718 4.8517203 5.932423 -3.2639196 -0.6212813 12.587963 21.440714 10.219843 4.219504 -0.2350663 7.697533 2.7954924 -8.740085 -10.702766 -4.0489497 6.3866982 12.779086 -12.223365 -1.8221797 -4.1922874 17.830423 5.966756 2.0983377 -3.4617605 21.186188 -3.2349432 5.6218295 -15.069805 1.4998349 -5.816256 8.0633745 6.6140237	Quercetin 3-O-rhamnoside-7-O-glucoside is a quercetin O-glucoside that is quercetin 7-O-beta-D-glucoside carrying an additional alpha-L-rhamnosyl residue at position 3. It has a role as a plant metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, a polyphenol, a beta-D-glucoside, a quercetin O-glucoside and a trihydroxyflavone.
9589398	-4.1010933 2.6563396 0.74660325 0.988075 2.5203636 -13.181393 0.027341366 0.4041574 3.2818494 6.189569 1.8017668 -8.996856 -3.600151 6.10435 5.2577047 -4.0836763 1.8770094 -4.3315344 -19.219181 7.897073 -7.455035 -6.8498697 -6.0769124 -8.461425 -4.497033 4.08762 -0.54182786 6.1234846 -6.411084 -5.959007 -3.2955647 -1.3439524 1.4057229 10.06792 9.576204 2.3309138 -8.176937 11.1623335 1.5120883 2.1215267 -5.0123086 -2.0156405 -1.4286649 5.8844852 -8.273751 -1.6437 1.9578227 2.3249543 -2.8989496 13.787155 5.185231 1.4980376 9.861454 4.4585953 9.658257 0.54318154 -4.9375153 4.8563557 -1.6788403 -4.067555 2.5417142 -8.675569 1.2849884 6.392585 -4.6722994 0.65402347 0.47417536 1.8965598 -0.6507354 -2.2397017 3.28732 1.5718513 -6.3569574 2.576506 -1.9975513 -5.9211326 -11.288221 7.1807575 1.8949088 4.3086762 -3.305577 -4.8024135 -2.8549833 6.72978 1.4525514 -0.60058427 3.1969078 4.377079 6.9242516 -1.7548652 -0.7950913 1.5675671 -0.8114799 3.3631272 -0.18700975 -3.8902285 8.43316 -1.3357066 1.4187567 2.346562 2.4300838 3.8472946 -9.207884 2.1945245 3.104968 2.9665456 0.8628448 1.3916535 3.9796715 5.943008 -10.098107 6.0114465 -1.3172934 -3.47928 3.6497755 -3.1900249 -0.7737625 2.3056362 5.6764355 9.685821 9.821845 2.0011098 -8.863326 -6.367935 6.1010833 -12.290054 12.878121 4.6201878 -4.8538985 8.312586 4.7219443 -2.383878 -3.4866705 10.110064 9.408398 -1.1946877 4.883357 -2.335087 10.364577 5.900741 -9.564747 1.1563147 4.7223387 4.374256 19.404728 -4.09289 -7.1154795 10.779486 -10.292926 1.3649678 6.253977 -2.4811618 -4.5687613 1.5350684 -1.3281624 4.6266117 8.706636 6.7872443 14.8698 -1.5290381 -11.717182 2.5301435 -7.763543 -0.38907176 6.232614 -1.3702894 15.669006 6.8355813 -5.426281 0.29978955 6.203215 8.922983 4.5651155 -0.9455098 -1.1374135 1.4259881 14.172863 9.348272 -4.631859 -6.051355 -3.8065646 5.56277 -4.500149 -1.9149615 4.6681495 1.8614616 -1.2893656 -4.905295 6.646484 2.3440561 8.788216 8.574972 2.145221 2.9278126 -2.5914547 3.7246706 1.0694131 3.9913874 3.5618103 -1.2520353 -4.7097816 -5.9589276 7.235774 8.505855 2.7084794 -2.4501877 -2.6514711 -1.0039604 2.6819212 5.22854 -3.3861532 1.504672 -1.9187398 -3.04543 -0.14048086 6.7154765 -3.9835484 0.8625076 4.032367 -6.59686 -4.817016 -0.5761957 -2.531222 6.1894326 -10.119699 -6.493932 -4.6424384 1.2334081 1.2153838 5.1102695 1.3043282 5.604934 0.00462221 -0.15945163 -1.6570351 1.4561081 9.821781 -0.56877077 -9.402736 -3.320388 -0.19552884 -4.7613764 1.8066931 -2.785119 1.9109864 2.5444424 6.1789274 -8.32051 -3.233939 2.1976905 2.056176 4.7877364 -2.3904374 4.5783033 1.6910644 4.2492385 3.9198008 -12.68809 -5.8658204 -0.66226673 -1.0599585 -6.3493347 -0.6588816 -2.8111713 1.2208043 -4.336591 5.894181 3.5750678 7.6608806 1.9824247 -2.515617 -2.6639295 2.4159389 8.289097 9.957621 6.985503 -0.034585953 -3.2890618 7.3454847 -2.6860743 -5.6360297 -4.1805887 -3.7654667 0.5988397 12.919878 -5.380896 1.3202229 -1.6978405 11.570947 5.644498 10.068372 -3.9780605 11.337909 -1.5714928 2.7389321 -7.6180577 0.6498847 0.65064764 8.837933 2.5638776	Glucoalyssin is a thia-glucosinolic acid that is glucoberteroin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. It derives from a pentylglucosinolic acid and a glucoberteroin.
440222	0.7464438 6.338015 3.1168494 -7.6206017 2.6304543 -13.564239 -1.0607401 5.6662827 -0.55519295 4.0988965 3.5580351 -12.211443 -3.7931077 0.33030236 -0.40741718 -5.3718085 0.25221658 1.6628597 -18.497692 4.361446 -8.370786 -9.514669 -4.0051875 -15.773143 -5.86968 9.139409 1.3326868 10.421766 -5.0875773 -7.5266323 1.712755 -5.1786036 1.2499834 10.129022 13.766671 5.895855 -7.640421 17.673111 -1.4044074 8.0573 -7.9629555 -7.9545226 -1.4737209 -1.6410066 -12.081751 -0.24891946 -3.4109225 6.501776 -0.9716582 15.542018 9.270283 2.584759 9.028041 5.7064123 10.720606 -7.091344 0.4967489 2.1491055 -0.26546207 -3.818661 -0.9311621 -14.692527 2.432244 14.834634 3.4436927 0.8117818 0.49920478 0.39407718 2.6919172 -5.600308 0.31704092 0.9406053 -7.7891335 8.13029 -2.3112626 -2.428472 -6.788185 10.874393 0.09832538 2.3089364 -10.430054 -5.307697 -1.7055559 8.046864 4.411575 -1.6223643 7.5006485 4.794854 14.810666 -7.14229 2.2211206 6.0672793 5.2198973 -0.3672504 0.74654895 -3.381734 3.9365141 1.0758408 4.9448524 6.3025613 9.142561 5.081317 -10.648523 -1.591254 -5.18285 7.6401014 1.0798031 3.6395736 3.8876846 10.820001 -7.5813937 8.340039 -5.8472714 -2.9990895 6.8440948 -5.817808 -2.6793551 6.1064744 10.164619 12.9625635 15.219299 5.682958 -12.751041 -2.08778 4.5182824 -21.487123 13.171837 14.329689 -4.8503313 8.096881 11.550546 -5.136947 -8.391157 9.883865 15.685673 -1.1667972 7.006633 2.266247 20.613903 3.8417072 -10.997499 1.635606 3.0953035 7.4092803 20.252718 -17.678295 -9.307403 16.840908 -13.426558 3.1233902 7.458001 0.9534545 -11.181176 5.053869 -5.505689 6.523889 13.956718 14.526373 22.22307 -2.1573045 -17.387888 2.6669128 -8.8147955 -8.386723 9.106511 -0.47665256 18.40039 11.992728 -8.145197 7.3030176 7.1017866 13.047361 1.662534 -0.14587864 -3.781872 -0.7692508 19.217503 10.017126 -14.347445 -14.425022 -2.0782404 1.5025846 -9.018984 2.0538957 8.575105 3.8809855 -0.7524154 -3.1405425 7.019699 9.164456 6.327041 15.137478 -2.6465993 1.4489553 -1.4354898 5.0061526 1.988469 8.086389 6.626147 1.9223399 -7.089172 -0.6436522 5.8331814 9.54932 3.866284 -8.775063 -0.06293039 0.62890995 0.5263899 4.701044 -2.9423406 -1.4291971 0.9823771 -11.354817 -1.3517956 1.7963558 -9.041166 -1.6086799 11.658927 -6.66031 -4.929764 4.979063 -5.7701483 9.165355 -20.09278 -1.8791773 -9.559724 2.1509736 -5.2661576 9.675286 0.33960873 2.6125975 -5.3309464 -3.7144983 -0.20157792 0.83711445 16.650208 1.0248348 -9.813585 -0.7226585 -3.074925 -4.6669655 1.8487587 -2.792236 7.4123645 4.018589 2.8073134 -5.935451 -6.220274 5.6812215 8.060001 0.065203965 -4.63459 4.7336764 4.575046 1.025459 6.781329 -13.458153 -9.819635 -2.416855 -1.8589888 -8.498027 1.1649433 -3.7683926 6.715293 -1.4576632 4.312223 -5.759438 11.067048 -4.218262 -5.7765074 -3.5653274 2.3594048 3.1812346 7.543643 17.553995 -4.866726 -7.169574 8.9087105 -2.336714 -5.409396 -2.6772046 -1.5212241 -3.305038 12.752883 0.23552203 -1.5665971 -3.1157858 11.569952 6.833802 10.31053 0.10184096 13.329015 -1.4277995 4.3870945 -14.688222 5.3135266 -2.160081 8.322315 7.6238184	13-(beta-D-glucosyloxy)docosanoic acid is a beta-D-glucoside consisting of docosanoic (behenic) acid having a beta-D-glucosyloxy group at position 13. It derives from a docosanoic acid. It is a conjugate acid of a 13-(beta-D-glucosyloxy)docosanoate.
5353737	-1.256639 0.43497586 -2.965486 -3.8020082 -5.6149435 -4.933568 -4.2473683 4.6684017 1.1814321 4.781281 9.951877 -7.648825 2.7789598 15.880857 8.648811 -1.3508689 14.162218 -1.6976178 -17.232887 1.3397584 -4.160775 -8.890032 0.27006269 -8.594535 -0.52061754 -4.790738 2.4204423 14.82687 -5.0770445 -1.5872387 -1.7297149 -0.48349047 5.8983636 5.4835763 4.7785845 5.774025 2.6532717 3.2501886 1.4487953 -2.179313 2.3813891 -1.9201105 -2.1163387 -11.739834 2.2401881 -0.8455146 8.8674135 -4.5934954 3.7767868 10.100895 7.087012 -1.1049737 6.9417367 8.278994 0.6518558 6.0858917 -8.559494 -4.657235 -2.9680195 -4.4247484 0.28509304 -4.7710047 -1.1223273 6.6095195 -1.6953173 -1.3242116 4.328381 2.7566564 2.3102999 5.0927362 5.7593393 -1.9400812 -5.532253 2.2710953 -2.5889838 -4.204175 -9.269984 11.491554 11.887386 5.9294996 -1.9682074 -4.0011015 -0.1706158 2.5539145 2.698035 -1.1188264 -0.8899474 -3.0754156 10.516152 -3.7666113 -2.5791805 -4.6646996 2.685066 0.7055158 1.905566 2.4460762 3.9712641 1.750843 -2.718144 0.6675148 3.033184 -8.516094 -9.15845 -2.4443398 3.2557158 2.8838854 -0.9907688 -0.86297953 5.2862372 -2.246406 -6.534228 -1.461189 -6.7508407 -1.8986032 3.1473656 -5.791212 -2.6808739 -2.821693 5.5599947 11.909456 6.0661545 1.0905716 -1.855386 -3.4367588 6.5387707 -9.692012 6.421134 5.208698 -7.0226827 6.2865424 3.351391 -1.5002577 -12.742491 2.0872107 13.391601 4.8551803 -3.2675214 -1.7058787 9.966744 11.830914 -8.415794 -5.703215 -2.5555892 10.14579 11.35469 -13.001984 -2.6485553 1.6535854 -11.920793 0.57081944 4.459495 -3.3747993 -21.08124 7.560544 -2.2512527 1.8750641 5.713828 6.8316336 3.5458713 -8.814643 -5.008317 4.2407246 -1.6218024 -8.181447 7.6377025 -2.2386866 10.532704 9.003596 -3.411977 -5.4804807 0.36552924 8.015608 4.9298058 -3.0193126 -0.3091464 -1.5763122 8.436771 3.815063 -3.5938363 4.4645977 5.4194202 -4.9242277 -9.654259 -3.6051574 6.1292872 -4.60532 -9.056767 4.059348 1.0709268 1.7584249 5.9194946 3.1264412 2.0291405 -0.0046489555 -3.979514 2.6366215 5.523057 -5.299019 -0.7896309 0.020910345 1.5872769 -7.8773727 4.491589 3.8751287 -5.511507 -1.7439742 -0.62955946 -5.933226 5.7047143 0.0009264052 -3.1073573 8.423872 -0.45645002 -2.603197 5.0257063 0.97287375 1.139649 4.494478 0.8593198 -2.054345 1.7687248 -3.8045347 -5.436002 0.84305286 -10.163141 -1.0558178 6.326933 -2.8341026 3.5095851 -5.4389462 5.590099 8.163864 3.773811 -3.3400736 -3.250417 -0.5369377 -0.6954018 -1.1925992 -1.2911384 -6.8683386 2.5125785 -4.256352 -3.181982 -3.5344336 2.5162544 2.271786 3.3347297 0.004511155 -3.463553 3.8338737 1.8467766 8.117927 4.854386 1.7497439 -4.046948 -3.3494763 4.28806 -9.3862095 2.2745013 -5.6910086 -0.18895704 -6.6023483 -7.340029 1.8898525 -9.6984005 3.5857015 2.9094846 2.6180537 3.735617 5.398795 4.2760634 -4.8660703 0.74255097 13.968178 8.00666 -2.7991571 3.8588731 9.51721 3.472331 -2.9025097 -16.686316 -2.9142911 -11.231679 4.869483 7.0301995 -7.4725876 0.03957272 -0.85228777 11.724488 5.55319 4.027554 2.317312 11.165366 -1.1571021 0.6839346 -6.5971055 3.5391488 1.497941 2.963803 2.1372604	Macluraxanthone B is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It has a role as a metabolite, an anti-HIV agent and an antineoplastic agent. It is a member of xanthones and a member of phenols.
2118	-0.95236874 7.489302 -3.765114 -3.4412284 1.1808151 -4.4033356 -11.878229 2.7962842 -3.4883392 1.9534366 5.8926167 -6.0216465 0.94342643 10.036712 3.1422124 -1.6586924 2.7433872 2.20405 -8.609745 4.725148 -4.709853 0.82285315 -0.58869874 -5.9044304 -0.9909508 -0.8775227 -2.6242938 6.2395597 -2.275917 -5.187316 -1.516699 1.2903162 3.867289 4.7529144 -0.47605234 5.343938 3.474661 1.1682913 1.0656667 -2.1264677 -2.0919778 1.5161794 3.6060429 -3.136839 -2.1100924 -2.4511883 9.27393 -6.6581764 -0.0042287856 0.032612108 6.038396 -0.7177524 4.370675 2.9410906 -2.5982332 0.76837844 -2.8727417 -4.9115553 -6.58125 -0.4505215 -0.30798706 -0.52890354 -1.449862 2.922874 -1.2739677 0.72929114 -2.3291485 1.9316003 -3.9988337 5.0875516 1.2870681 2.4691927 -1.5492806 -1.9157903 -2.198593 -0.6678405 -2.8325365 6.9908123 10.105864 7.827461 3.918263 -3.0874357 3.9516253 2.217544 -3.0483594 -0.31579304 2.4910302 -1.1617084 9.581399 -4.8471794 -3.725777 -8.339304 0.30368745 -0.32238773 0.09651542 3.2378387 -2.256304 -0.57193905 -6.120288 2.0024674 -2.4013572 -5.699723 -5.5138855 -2.0303333 4.2727847 1.1198264 0.46606636 -2.4866326 -0.33159903 3.9018083 -1.8657857 -3.9926736 -4.428704 -6.1372004 6.6997194 -5.066926 2.5487244 2.3367636 1.4104054 6.5870695 2.1145842 -3.3427715 -6.0027556 -1.3381529 9.07039 -5.0167155 7.3709283 4.1415877 0.9536224 2.0021305 4.600179 -0.702678 -9.935566 2.6405492 9.379794 4.3992147 -1.3153684 -5.042285 2.0988755 6.7383432 -1.7952356 -0.46471334 -0.050690904 3.5834186 8.521712 -6.785923 -4.535484 3.9472485 -7.2769036 1.5026711 9.896701 -6.042517 -11.4007845 1.1803569 -1.8857373 -2.8182082 3.01902 0.6082824 -0.8545985 -8.535174 0.6861067 -1.3141575 -8.575808 -1.4087615 3.4749372 -4.8827143 11.784914 3.6417587 -1.2917314 -2.4206247 -1.5401717 -5.30724 9.132254 -2.135846 5.739884 -4.0897 3.0939748 -0.955597 -3.488124 3.9764225 7.327074 -0.13009751 -3.6975288 -3.4951305 4.909885 0.034016684 -8.398886 6.3193703 -3.2324028 -0.89411 10.824618 -2.669325 -1.3060377 -4.0948324 -5.1546125 -3.2365463 0.93357384 -3.2898793 -0.25948086 -1.1783516 5.55342 -10.180846 0.7155868 1.3300028 0.09501639 4.5703664 0.36827153 -4.267605 7.6550136 2.6023035 -1.3722897 11.3160305 5.165469 6.746068 7.0702486 2.9139905 -0.96263546 3.5022376 -4.0995946 -2.1018407 4.2845354 -14.791787 -6.590841 -4.617161 -8.169233 -0.45522892 10.383941 -9.007712 4.2774825 -5.5854144 1.4430404 10.177589 5.4490747 -3.8597293 -1.4773623 1.8954506 -2.2729468 2.0849717 2.6018653 0.5052407 0.46190965 -9.2693815 -7.4393167 2.2128398 -3.0984213 -3.7317104 8.165672 1.7914686 -5.5611324 0.65921295 2.4819922 6.9347677 7.373222 -3.3796751 -5.3476152 -0.6936918 5.6345778 -3.9203553 0.70150054 -9.567287 -0.6054647 -1.6144273 -7.958323 6.2027593 -9.122444 -2.0422776 -3.4955595 0.8953959 0.08401623 6.1001267 2.1899045 -1.1454073 2.339716 10.403509 12.858065 -7.270771 3.9171772 4.697622 -2.6171024 -2.2618866 -7.602056 -7.9849763 -3.821427 7.8502665 2.473425 -2.2791548 3.6850073 -1.7491847 3.7576206 -1.8771918 1.6410092 3.0655415 6.259819 -4.384155 4.497382 -3.426432 2.6881328 4.4939785 -0.6241728 3.024448	Alprazolam is a member of the class of triazolobenzodiazepines that is 4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine carrying methyl, phenyl and chloro substituents at positions 1, 6 and 8 respectively. Alprazolam is only found in individuals that have taken this drug. It has a role as an anxiolytic drug, an anticonvulsant, a muscle relaxant, a sedative, a GABA agonist and a xenobiotic. It is a triazolobenzodiazepine and an organochlorine compound.
52952539	-1.4391098 3.2544055 -1.8372427 -5.2269154 -1.2148236 -4.7115836 -6.537742 3.3400226 -3.313846 2.5355077 8.664768 -9.283544 2.1664753 12.546578 4.8570986 -4.9552255 4.6652246 1.0848644 -13.3005295 2.6881702 -3.0852358 -4.202723 -0.63894236 -8.771339 -2.4172308 0.01151894 -0.8892503 12.177754 -4.3568316 -4.5565186 0.43172303 -2.606227 3.7202382 4.3725243 4.3155236 6.994741 -0.30041113 5.7480383 0.55278784 -0.285014 0.69868135 -0.8236561 -0.28196856 -8.261871 -3.2530372 -4.151802 5.7669344 -4.0088997 2.125633 5.7857237 7.9651747 -1.7107002 5.5574183 8.005211 0.7160793 -1.486053 -3.039491 -5.9590435 -4.2196364 -2.817269 -1.1094735 -5.2724485 -2.3726716 8.563733 0.72758216 0.018136859 0.01727762 0.6503242 2.9922295 2.1211817 1.7377446 -0.009905428 -4.8898435 2.365765 -2.5948584 -2.2926888 -6.184547 10.045081 6.041616 6.1645236 -3.512268 -4.002702 0.7164843 2.583954 0.8215832 -0.5830893 0.22837105 -3.6925855 11.622757 -3.368842 -2.6639206 -0.7536174 5.564043 -0.8366313 1.7291884 1.547544 2.5248084 1.3183995 -0.3091843 1.3513148 0.5808886 -5.1351156 -6.9042587 -4.250562 -1.4961083 5.8013535 2.5972707 -5.8685317 5.0760126 2.4835162 -3.7149699 -0.0016139299 -9.407433 -2.1231163 3.9612138 -4.002293 1.463507 0.9841394 3.9340765 8.218069 7.5938888 1.9115663 -2.7899468 -0.56425494 7.659117 -13.963911 7.490223 5.8013916 -2.1636539 4.4407825 8.162945 -1.3431703 -9.264942 4.422783 10.698167 2.247461 -0.18324362 -0.07072216 8.579312 7.7120247 -6.640194 -0.54146504 -3.7008054 6.0816803 11.550488 -13.934302 -2.5503833 3.5986466 -9.161598 1.6058779 6.0944424 -3.436446 -15.819387 4.6417937 -3.3604972 1.7544733 5.9516673 5.179728 8.644214 -8.536982 -8.95472 2.4893577 -3.673371 -6.7497764 10.428318 -1.9034054 8.662267 10.828603 -4.4756017 0.08044327 3.5140524 5.545399 3.7919989 0.66337156 -0.33939612 -3.9681196 9.71327 3.9854257 -9.042645 -4.739351 6.085488 0.29877788 -7.6021566 -2.6851602 6.4876924 0.36067376 -7.7193136 4.2521796 1.5880792 3.745341 4.2940493 4.2844114 0.47744286 -2.7198381 -2.9806979 -1.0659108 2.39501 -0.6603199 1.8979863 0.34540266 -1.8604043 -5.5281706 3.1139798 4.8117437 -1.0468837 -2.7908595 0.46390292 -2.5873957 4.747292 2.0410495 -5.013728 5.5811515 3.1608572 -4.015658 3.8534636 -0.33181313 -2.2082288 4.0794144 3.3083115 -3.1730218 1.2800684 -4.261364 -7.640424 0.9721692 -13.078306 0.8076099 6.1465816 -1.853283 -0.2909293 -2.1693695 3.2068217 9.008579 -0.7725214 -4.72905 -0.1476618 0.17854665 1.4799458 -1.0159507 -1.0928649 -1.7618245 -0.55561495 -4.24524 -2.6267133 -2.9851415 0.9878853 0.4266856 5.2204056 -0.83252174 -4.7672653 4.0142293 0.8985353 3.4748242 4.8703423 -1.5200408 -2.5590472 -2.5123324 5.1623507 -7.653673 -1.7304251 -7.5842304 -1.2510267 -7.0354443 -5.5488005 3.3099232 -3.4156008 1.5540576 -1.5111921 -0.19599213 2.5091112 3.6721165 0.1264281 -4.475733 4.062369 8.099744 7.6863165 1.15204 3.1465282 4.195624 4.356483 -2.7405734 -11.905818 -3.8716593 -10.0218115 5.676656 8.007462 -1.8578572 4.764162 0.40552402 8.341837 2.398119 5.3907375 3.292333 8.525475 -1.941642 2.9135294 -5.873162 1.7132285 0.67550576 1.389867 6.5070577	Lehualide E is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a polyketide, a member of 2-pyranones and an ether.
52921888	5.691361 8.951289 1.3828678 -6.5546403 -2.2797837 -10.483507 -4.543202 3.3042965 -8.713075 7.6387587 11.778437 -8.757038 4.983238 5.674407 3.410583 -5.3831987 5.378816 5.016868 -14.971742 6.1207104 -5.064598 -5.2693863 -2.5797846 -10.776704 -6.746963 6.620014 6.1606345 15.710237 -7.353068 -7.017148 -3.1443222 -4.3958864 -3.612832 6.745891 13.234571 8.690651 -0.7907784 7.207875 -0.059464324 5.8093667 0.6975311 -6.3722744 -0.090305135 -0.61673236 -8.948869 2.7114165 -1.2204229 0.93128586 -2.839906 1.9398853 6.783415 5.5727572 4.607658 5.5879126 1.7440089 -4.0099916 -2.5760791 1.6252902 2.595376 -5.8264027 0.7092963 -8.999734 -1.3576843 10.328646 2.3944209 -1.3116441 2.6547155 1.0284009 6.4137 -10.012178 7.3146906 0.40761682 -7.6788225 2.8956542 -1.4658719 1.590653 -8.503923 8.8934355 2.15061 5.4632936 -5.0110397 -1.180383 1.2067249 11.008471 2.0674398 -2.5935216 -3.4995444 0.05217588 10.218493 -5.078957 3.962534 3.0660977 7.5395246 -1.5199862 -1.7935234 1.5589775 -0.89008063 -0.5392091 0.19178826 2.3714101 4.6160474 0.9388829 -6.808935 -3.4350681 -5.530615 6.7667317 -3.818182 0.9649723 4.517375 8.651278 -7.7010036 -0.7638418 -12.158838 -5.123644 -1.3688573 1.5341139 -7.141841 6.1180835 5.54304 10.59653 13.631331 0.66723436 1.806765 1.7858297 8.069736 -19.075926 9.804988 11.939688 -5.6989064 7.8839707 9.638849 -5.3757243 -4.3690815 2.4304345 8.010201 -7.093489 1.182379 2.2580209 13.695747 3.380571 -4.493752 1.1592536 5.3507037 6.6361713 10.199839 -14.847476 -5.2145686 7.6453114 -6.216867 -1.3165288 -1.0824466 -1.9675366 -9.661098 3.3071897 0.037257448 1.072143 -0.3962045 10.783529 14.89409 -1.2630876 -11.673935 7.887998 -0.009225503 -6.2341566 7.4128747 0.1448425 5.421771 10.352779 -3.8234222 5.0247655 -0.079941295 11.536084 -2.7054439 3.5312412 -3.7900531 3.4070249 16.146767 5.2061305 -7.327641 -6.813592 3.774437 1.5466566 -10.024363 -1.3607575 6.6854043 5.247622 -7.162322 -2.307664 4.7200575 7.1780353 5.4939957 12.942136 2.8240738 -5.288615 3.2911766 7.7737203 8.791279 3.3791618 7.5982757 1.0095344 -0.03071022 2.3614974 2.713044 0.09256463 5.299346 -4.450098 1.1129558 -6.2858496 4.947276 -2.9540288 -1.5588161 2.9212604 5.398036 -9.611039 4.182101 -3.5429125 -0.7509272 -6.388702 7.4031034 -3.6401389 -2.388144 8.860099 -4.0701656 5.2296414 -14.884472 3.0127897 -8.790035 2.3253038 -4.0442305 7.197482 5.9149494 2.8972723 0.20005444 -5.254933 3.868202 -3.075652 8.010857 -5.1369486 -8.824383 -9.992589 -3.4843326 -1.8473049 0.9657233 -5.1088977 0.60936975 5.850349 -3.3010411 -2.297455 -4.667898 7.8227396 8.598031 3.0899615 -1.0480528 2.4241898 3.1556375 -5.1229167 9.981036 -0.8301851 -9.051881 -3.7493389 5.092676 -7.6605334 -2.5724866 -3.3461506 3.6500707 3.8922324 10.745319 -2.675138 8.215762 -3.8537555 -5.940617 -1.9566354 1.3427608 2.8588753 1.0350466 12.146756 -0.68001795 2.58752 5.547781 -5.5623994 -8.508204 6.4365826 -4.754261 1.6304108 8.853827 5.5866423 -0.011815488 -1.9363385 9.548639 5.8484726 6.678703 2.4041164 5.2694726 -2.0080729 0.8724073 -2.0983133 0.6935047 2.819507 5.8088684 2.9287512	8(S),15(S)-DiHPETE is an icosanoid that is (5Z,9E,11Z,13E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 8 and 15 (the 8S,15S-stereoisomer). It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of an 8(S),15(S)-DiHPETE(1-).
25245514	1.2490774 5.2986155 -1.5603031 -6.4756274 4.246551 -8.695353 -6.9681187 4.457466 -7.333641 5.68541 9.038707 -8.949125 4.001103 -0.73130554 2.5752003 -5.4657483 0.35369506 -0.21340573 -10.138214 3.3459349 -4.3907676 -3.6465201 -2.379504 -8.309164 -0.77985775 2.618227 2.8249345 6.981771 -4.2865767 -5.791993 -0.6564867 -2.3155675 0.16780764 4.41489 4.1110168 2.1352434 -0.6600309 4.9518433 1.7634454 3.4663036 -4.0241175 -1.664939 -0.85342777 -2.6431215 -4.975598 -0.9652127 1.7351466 -1.2105654 -3.5791566 4.372795 5.73169 1.784188 1.4292873 2.5255766 0.6341769 -1.6132675 -1.7380497 -1.4094691 -2.4931378 -2.3341467 0.37237665 -0.92469823 2.1947649 1.9603972 -0.9742587 3.317464 1.3102347 1.1570765 -1.1810126 0.023381859 3.2179925 1.7358115 -5.927642 1.6820338 -3.6448796 -2.293777 -4.431182 3.5082328 4.056413 7.7786613 -2.8276765 -4.090534 -4.0397463 4.398286 0.9786629 -2.54218 -0.8535539 -0.26258045 6.5108094 -1.3351834 -0.7033225 -1.2437621 -0.08950195 1.8767412 -0.91092193 -1.726071 0.39063746 -2.4656649 -4.2956076 2.5366306 3.189786 -0.28717053 -5.336405 -1.1402308 1.5351613 0.8658327 1.7380316 -3.500965 1.6101823 2.8392417 -4.4779253 -0.97357607 -4.870414 -0.94985914 6.6966896 -3.2126062 3.8300886 2.215449 0.9474997 7.142574 5.044797 -2.1922207 -2.8314679 -0.6438877 3.6460817 -7.9363313 5.3370132 6.894552 0.44332778 2.7474225 6.91456 -2.095781 -4.0059237 2.9917066 3.7938926 -0.37839645 -0.97072935 -2.5261674 7.4855633 2.775771 -0.16156432 -1.0181807 2.292809 3.3316283 7.5140624 -8.665694 -2.6513963 5.668568 -7.2269964 0.35250303 5.0947948 -1.0120865 -5.2062607 1.5202212 -1.6760741 0.49839014 4.5754395 3.1623464 4.9588895 -4.78099 -4.758286 -0.55195534 -0.76156116 -4.713181 7.905954 -2.210303 7.7305503 5.6202927 -3.9754019 -2.3844898 -2.1064105 3.9315772 2.594868 0.82387286 1.425496 -2.7607338 6.179257 1.3592776 -7.5039706 -6.408669 5.3910313 -1.623185 -5.5943365 -1.8729383 4.2035394 1.1223962 -4.6234684 -1.3233277 1.423392 3.4286928 8.151157 4.619815 -0.7057109 0.059550475 -4.970531 2.0109043 5.668482 1.1213685 3.026872 -0.28436106 -2.0405333 -6.7385807 2.1715784 4.226583 -1.0197476 -3.5210445 2.0580015 1.2916749 5.70729 3.098827 -2.1529746 4.9142823 3.309131 -3.4209642 3.532759 1.2125242 -3.0650835 -0.2606439 1.7061592 -1.662575 1.2908522 -2.0379066 -6.70479 1.1396061 -7.222389 2.6716223 -0.18073903 -2.1703157 -3.2498937 2.1348069 -1.4730587 4.8240085 -3.39393 -2.8029094 -0.4586869 1.5959872 2.5220697 -1.3800998 0.7397297 -1.2292022 1.578841 0.69622517 -0.2501369 -0.48766792 -0.046753734 -1.3003712 0.5248046 -0.6402292 -2.186842 4.536803 4.3621254 2.2915988 -0.28503445 3.9070015 -1.5821005 1.3204918 4.3043885 -5.3478184 -0.7829119 -4.844091 1.4412438 -5.619917 -3.735675 -0.9546545 -0.32719278 1.160476 1.9008859 3.7169843 3.8182778 0.8942081 -3.2350717 -0.83512485 2.6128578 4.028158 2.697538 -0.841243 1.8415347 3.4342332 2.3335078 0.07786782 -3.9001746 -4.205962 -2.2615404 1.6929994 5.294246 -1.3002398 3.106594 -0.4885141 3.0153193 -0.18868147 4.6599927 -0.1271055 2.5121286 -0.18937908 0.7366274 -5.6148686 3.136979 0.9591541 3.6225848 4.3802385	P-coumaroylagmatine(1+) is a guanidinium ion obtained by protonation of the imino nitrogen of N-(4-guanidinobutyl)-4-hydroxycinnamamide. It is a conjugate base of a p-coumaroylagmatine.
16822	-1.9992406 1.6533209 1.02335 -2.461061 0.8357513 -3.5878544 -3.1454246 0.69313407 -1.7580922 1.8947333 3.92135 -5.0597315 0.6506107 5.9063544 3.190625 -0.7681547 1.8074492 0.93281305 -5.7924733 2.9300234 -2.31329 -2.2684891 0.28389522 -5.15894 -0.14703894 0.7188801 -0.23844236 5.4973254 -2.0195532 -1.455783 0.643636 -1.2911677 1.4142972 2.2354133 1.2249492 2.5799737 -0.36776468 2.9489214 -0.23454145 -0.2364781 -1.3839086 -0.13400955 0.52196795 -3.151932 -0.33537534 -2.1597533 3.7337332 -1.7271035 1.1363504 4.0881476 2.8417044 -0.020613879 1.8277104 1.8770117 -0.7580259 -0.18825606 -1.8555337 -1.9374379 -1.5835664 -1.3673526 -2.601497 -2.0607207 -1.0116674 3.0112333 1.0898912 -1.4253091 -0.120459504 -0.47912583 0.10014895 1.2721113 0.9231188 -0.20684335 -0.6459944 1.7616955 -1.4514213 -1.8863693 -2.845921 5.6652994 3.058532 3.0818605 -0.30604163 -2.3578756 -0.033279672 -0.33821002 0.8571586 -0.3161803 -0.06800243 -1.2756056 6.1051273 -1.8224602 -0.90790325 -1.5656724 1.2745132 -0.6254452 1.7636738 0.5293089 0.8223774 0.5809388 -1.6346558 0.65423024 0.7763827 -1.997297 -3.9453878 -1.6962386 0.9638941 2.0425422 0.73220164 -2.364073 1.9249417 1.2300204 -2.6457253 -1.0957116 -3.3889666 -1.3477976 3.9061217 -2.3507288 1.6652421 0.2886683 0.67892027 3.585709 3.214049 1.008308 -3.7087865 -0.30746636 3.8060699 -5.299747 3.1643531 3.6552753 -1.8565916 1.385014 2.8039174 -0.10874526 -4.4636765 0.72557545 5.007362 2.6313617 -0.46616155 -0.85942173 4.4832997 3.0166523 -3.8304265 0.15736803 -0.5359428 1.7698836 5.8226256 -5.599671 -1.8630834 1.7405852 -4.0939817 2.7116308 4.9286404 -1.9179089 -6.6091866 1.6090417 -2.3777611 2.8591444 3.7187817 1.8043891 2.9061484 -3.3469348 -3.5521026 0.10433038 -1.6033362 -2.476294 5.1149235 -1.1878557 5.7591558 3.244767 -1.6977539 -0.31400853 1.4834365 1.9453939 2.8170657 -0.6282565 0.84229183 -1.4070545 3.9916027 1.7944365 -4.613173 -1.337403 2.8106956 -0.95519686 -4.3033037 -1.3393114 3.1069684 -0.66781056 -2.2027895 1.5136181 0.22708291 1.5562813 2.6639442 0.761382 0.11376597 -0.057510197 -2.3877885 1.0004679 1.3279667 -0.24882628 0.88751227 -0.39212915 -0.1373604 -3.516839 2.0452352 2.495206 0.1069866 -1.0177642 -1.0714946 -0.42240107 2.3270636 1.7720402 -1.372313 2.6641524 0.76602453 -1.9514133 1.354573 -0.10519405 -2.406105 2.406349 1.4532427 -2.3875475 1.3088963 -3.3803854 -3.460874 1.1117451 -5.18832 -0.66486627 2.5226073 -0.23058797 -0.43727377 -2.059188 1.3707275 4.2911477 -0.31256068 -1.8600247 -1.4684753 0.48766172 0.4755393 0.7149749 -0.40579304 -0.10809326 0.21676198 -2.5242834 -0.8176218 -0.7791183 1.7902746 -0.44099388 1.5530968 -0.6435155 -1.6906582 1.6582924 1.2124914 2.6570427 2.0852835 0.51263857 -1.2478955 -1.4169173 1.3958111 -4.072723 -0.9332405 -2.9645963 -0.6644303 -3.3263662 -2.7168026 1.5389307 -1.8405792 -0.007886291 0.25908756 0.05985435 1.3607615 1.9786566 0.23732905 -1.6122975 0.39798993 3.809361 5.4960885 0.003624808 1.5467231 1.6459001 1.9480836 -0.4310617 -4.6095395 -3.7086003 -3.6703727 2.1447763 4.833843 -2.2771711 2.716387 -0.27301905 4.197572 0.81824505 1.204545 0.9827057 4.208413 -1.3430269 1.6050719 -2.9230423 0.7910819 -1.1800492 1.8676388 3.6324806	Dihydroconiferyl alcohol is a member of class of phenols that is 2-methoxyphenol substituted by a 3-hydroxypropyl group at position 4. It has a role as a plant metabolite. It is a primary alcohol and a eugenol.
74706	-2.1326427 3.3298602 -0.6542113 -0.7069772 0.7279607 -4.9945893 -3.453839 0.90434587 -2.2909784 0.81533337 2.048683 -2.3798704 1.9288528 4.3750167 2.6009593 -1.1565021 2.9231434 1.800448 -5.5077624 3.8953807 -2.3354375 -0.91988444 1.0353838 -3.7123663 -0.14931971 -1.67839 -0.8636023 4.390267 -1.9064554 -2.49127 -2.0111642 -1.6091142 1.8679677 1.3411498 0.5863217 2.9382572 0.73587793 3.167197 -0.39886442 1.999827 -0.76937485 1.4659234 1.0920117 -2.3900754 -1.6511899 -2.4873152 3.6870391 -0.70694137 -0.16050725 2.4931107 3.5890672 0.23753524 2.953183 2.2896376 -1.0385056 -1.8280418 -1.1945416 -4.5749145 -3.5928402 -0.74952596 -2.2227845 -0.086744085 -0.6936904 1.5101645 -1.7999544 1.4980717 -2.241867 0.389358 0.55004203 1.2545807 -0.77996755 3.0701385 -1.4112201 0.19214045 -0.7982998 -0.54336524 -3.8035018 3.273361 2.5022416 5.986474 1.4105345 -1.3531151 0.20421797 1.3459445 -1.1599106 -0.08567862 1.6143267 -1.4578556 3.21922 -0.9703036 -0.90172917 -0.8662602 0.17866433 1.5250705 0.59868956 1.1251427 -0.36734068 0.13885047 -3.8772736 -1.5882021 -2.030622 -2.4345033 -3.981544 -2.9782383 2.0282202 0.0433335 2.2770128 -5.2615647 0.49409884 2.2174132 -0.08924408 -4.230293 -4.0942545 -0.85644984 3.7170732 -2.4644682 4.2867975 0.8942152 0.8732174 3.5068877 2.1128628 -0.8866321 -3.539397 -0.14381967 5.1347923 -5.4305015 3.0555873 2.769888 1.7872987 2.9946377 5.7914166 -0.83892787 -5.1485405 2.9325235 4.6482773 2.0394845 -1.5031583 -3.4867783 2.1687002 5.5839806 -3.297581 0.07597864 -1.2031949 2.6791315 7.0845747 -4.4623923 -0.6008794 0.7138967 -4.811305 2.809629 4.9553766 -1.1823039 -8.632648 1.0095227 -1.0632408 0.10362333 3.3192422 0.13910453 3.0420337 -5.5528255 -2.4898748 0.73474747 -2.0486479 -3.7827168 3.01956 -3.3863926 5.6754804 3.0269399 -2.3676217 -0.67811936 -0.86688375 0.5497378 3.3909917 -0.25364414 2.6202378 -2.2610493 2.5091875 1.1556425 -2.7617419 -2.13616 7.1042066 -0.9046171 -1.7992164 -0.6284835 4.063368 -1.2609473 -5.6223245 2.852477 -0.99206144 0.34968475 5.5908237 -0.23018903 0.4734372 -1.8329831 -3.5149908 -0.24101996 3.817492 -0.07205072 -1.1454756 -1.2311021 -0.17563061 -6.1538186 2.469476 1.1246973 -0.22052494 1.131887 1.4978353 0.18141933 4.0661397 3.6384673 -1.3990625 4.7237444 0.9533116 -1.2242461 4.0942526 0.4281765 -3.1918366 1.3960102 -0.021582723 -2.1282003 1.1342677 -2.92065 -3.0466754 -0.8593423 -6.1307626 0.8301632 2.7748153 -1.1218965 0.7033961 -2.216849 1.6564131 4.3878775 0.7153578 -1.789581 -1.031119 0.16711226 0.34107116 -0.38447183 0.022571364 -0.16347228 1.5570261 -2.5253634 -2.1550817 -0.7262294 -0.622856 -2.589722 1.6493177 0.66157323 -2.2191844 2.453346 1.5971706 2.8502336 0.46437216 -1.9090903 -2.966629 0.44103 2.5229838 -4.3819346 0.875167 -3.6482565 -0.5865994 -2.6085699 -3.6842718 1.4831724 -3.4522352 -0.7522408 -0.89515936 0.6190655 0.35797232 1.2789907 0.8073363 -1.0261233 1.5238858 6.6602435 6.0652604 -2.2529132 2.5256002 1.9742005 -0.25333187 -1.9061928 -4.6651454 -4.2741947 -4.984333 3.8332357 2.419296 -2.7802832 3.967765 -0.6504219 3.8172877 -1.9642318 3.412718 1.3901141 4.8579955 -2.4237814 1.2759401 -1.4704372 0.8460741 0.22394887 1.3977708 3.640454	Methyl (indol-3-yl)acetate is the methyl ester of indole-3-acetic acid. It has a role as an antineoplastic agent and a metabolite. It is a member of indoles and a methyl ester. It derives from an indole-3-acetic acid.
441876	6.0143995 8.778 -0.84289885 -1.3694475 -4.876755 -14.352472 -6.821375 -2.2464688 10.992632 10.422702 5.2904997 -5.379333 -8.551403 16.670424 3.4392886 0.89037114 17.268187 -5.158899 -24.033916 12.312941 -8.19065 -18.213879 -16.299984 -0.6668782 -15.424685 3.142385 -0.12883109 18.984715 1.6469337 -8.781797 4.7719374 0.7811992 0.61224234 11.189116 23.25692 -3.86034 -4.244682 10.285013 -6.237434 -3.9285765 -13.022535 6.632639 12.438649 -0.87851423 -1.9463537 -6.108601 2.3324518 1.7066706 -2.8647478 16.818373 9.230684 -9.654283 12.193865 -3.0214355 10.039396 9.751706 -4.2018967 12.757776 -5.331848 0.6298105 10.263711 -9.422189 -3.7980373 18.359497 -7.0404215 -5.3207126 5.0421686 8.859563 4.491576 -10.587279 -8.402945 5.548301 -10.244898 2.1441784 7.7025294 -8.079954 -10.81824 17.402414 3.708969 7.5172186 -9.361413 -4.2444606 -0.66781235 10.385787 2.9110641 -9.735046 10.576862 -5.3112726 17.029728 -8.84776 4.800663 -1.7005659 -5.1235943 2.573062 -6.5836897 3.7625065 0.9750614 3.0924492 -3.0783718 -6.2903786 6.292773 -12.064505 -16.12505 0.10930109 16.087 9.781719 -7.4264164 -9.951521 -7.503606 11.949335 -12.280672 5.8999195 10.984984 -2.4152079 19.29141 -12.81614 -2.6327074 1.6551268 13.013112 11.036469 7.1763296 5.5773973 -11.209491 -4.93437 13.955336 -24.725702 20.36262 7.598258 -12.137614 13.882325 1.9140282 4.2564707 -16.907812 12.984089 22.842253 4.946198 10.38752 3.09644 13.804737 16.28107 -8.282848 -0.30871162 2.6442664 6.096773 9.015593 -4.8265243 -11.637505 15.657525 -13.620469 0.71891975 0.71476066 2.294412 -11.199817 3.650403 4.962072 0.4493099 16.360569 8.509217 15.953784 -7.4005604 -18.032473 0.8640255 -12.13314 -4.328861 -9.902315 -3.371702 26.833569 7.965461 -12.65197 -4.3132873 4.135404 10.021535 4.50064 -1.005865 -6.4337173 -2.8661427 4.3568807 14.147719 -2.7982094 3.9907782 -10.322178 7.2311335 -13.395452 0.77944124 5.7208114 -2.760253 0.5813731 -5.0258555 5.550682 1.028879 11.468586 8.307738 4.8731413 -1.5912327 5.2669783 6.4063187 7.380112 0.0865632 4.373797 6.0506473 6.306279 2.500558 8.4498625 15.917441 9.879819 6.1597023 1.9836878 -0.593503 0.65557003 10.004972 2.6740034 -4.601798 -10.3640995 -10.857979 -1.1276069 8.3149185 2.7564547 -4.8498583 -1.2676586 -2.425417 4.7399774 -11.061972 -3.3564627 4.9232154 -1.1297901 -13.772669 -10.363493 0.91266036 3.8726149 8.031454 -0.4102757 -1.4471438 8.975674 2.7985177 -0.9822647 4.4346786 10.091587 2.8742585 -10.078764 -11.721108 -7.1273932 -4.88028 -7.378508 2.1316922 -1.0599312 -0.9845689 0.92600566 2.055462 -3.955607 -9.68447 5.7933555 2.0899332 -6.0788355 6.4728303 4.2764196 13.126569 6.938845 -13.300878 -3.1331148 4.5942335 -13.071837 0.92032355 -4.0751786 0.08824751 -6.696837 -9.061815 3.2396212 -2.9903653 11.352486 -0.47497478 -0.954664 -2.9594238 -4.432084 6.039674 18.34013 5.200297 -1.7742761 -5.32772 -2.1634216 -3.2542298 -10.598683 -8.788641 0.9475522 3.9516158 3.277112 -14.774749 -19.088959 -5.1813226 18.304668 6.6774793 2.7320073 -7.6027837 25.259985 -0.45614114 -2.1488078 -19.626484 1.9136361 -6.8821707 4.907381 8.12874	Agavoside A is a steroid saponin that consists of (25R)-5alpha-spirostan-3beta-ol substituted by an oxo group at position 12 and a beta-D-galactopyranosyl moiety at position 3 via a glycosidic linkage. It is a monosaccharide derivative, a steroid saponin and an oxaspiro compound. It derives from a hydride of a (25R)-5alpha-spirostan.
5452	2.675733 7.1766796 -2.868173 -1.7801367 2.6405773 -3.921778 -10.785496 1.7966938 -7.1781025 4.5407286 6.373409 -8.250725 -0.6605446 11.100272 2.94681 -0.3328158 6.115402 2.6296337 -5.2597632 5.4426527 -4.2430325 1.4140897 -5.2501745 -6.6635156 -1.1255243 2.30537 -0.7013962 10.793696 -3.3445065 -7.0684133 -0.78744423 -0.32953027 0.8663267 5.4560614 2.4491436 0.556919 1.021421 3.0147388 -2.9354208 -1.2745751 -3.4796033 0.45740426 8.609491 0.54085994 -2.6580818 -0.77752113 8.665644 -5.6406865 0.9686531 -1.617242 5.086362 -1.7051985 3.5805202 -0.4443649 -4.7250624 0.17024195 -2.1235247 -2.6014602 -5.7920065 -2.0996854 1.0882876 -2.031264 -2.0710156 6.413537 -0.5189527 -0.24547653 -3.8064203 0.35377848 -2.4884772 0.7117093 0.18698804 1.9967595 -0.71074814 -1.257441 -0.5336604 -3.6304333 -2.8658457 8.140202 7.779731 6.382255 2.0417914 -2.5231361 0.65595704 5.6438413 -0.63845855 -1.9288917 2.6248894 -2.9205232 11.085422 -5.2758474 -1.8489836 -4.2279577 0.17675439 1.5746928 -1.7799723 5.420568 -4.749307 -0.5110892 -5.3309655 3.155939 -2.6176202 -6.005546 -5.284258 1.3399687 1.9297382 3.676185 -0.064861745 -4.74459 -1.6244078 8.017837 -2.2136252 -3.3645868 -5.478517 -4.20562 7.292843 -5.5039587 2.2657692 3.0419307 1.6405334 7.8800797 0.7786775 -0.9534403 -3.8785481 1.577272 8.858277 -9.740556 9.239982 5.237846 1.9348459 5.5299487 5.5198317 -1.8690916 -10.99157 5.791181 7.038178 2.9309375 0.2173066 -1.8030908 0.9422176 5.6829996 -3.6497474 1.9786291 3.9753926 3.7067797 9.961224 -3.2848191 -4.6469326 7.30463 -5.8807597 3.8871017 6.6480374 -5.2117357 -8.24854 0.6486 -3.3000708 -3.3011572 0.00524956 2.1207163 4.3787503 -7.0623617 -2.8250372 -0.7553983 -11.583773 -4.370506 0.52353907 -4.6212473 11.089389 7.0177383 -1.6584731 -2.7571034 -2.6759915 -1.1631471 7.199069 0.10875568 3.1300037 -3.8661253 2.3666446 3.3117993 -8.593874 1.2306229 8.244801 1.225298 -4.123429 -3.177568 5.424529 -1.2097194 -5.2664824 3.994257 -3.8523626 1.8939117 10.98821 -1.2479326 1.191829 -3.1526272 -5.095882 -0.039165743 -0.60426766 -1.2294588 1.301105 2.1775947 7.0110936 -9.093863 1.0906851 0.40207052 2.5728743 2.771522 0.96066153 -3.8377926 3.1808178 2.9686785 -0.019293517 5.3067684 2.8777635 3.5889893 5.9539433 2.7986476 -1.5099593 -0.6303805 -5.374607 -2.4541922 7.4842916 -10.349909 -5.9142394 -7.6556306 -8.361099 -1.2464702 3.676424 -6.2534065 1.1753082 -1.3768853 2.5999482 6.0876384 3.4202228 -1.7923874 -1.6604953 1.8598247 -2.2939413 1.838121 0.6372944 -1.2856015 0.816909 -9.379231 -5.8649435 0.5944418 -4.327388 -0.9030216 6.708085 1.7761298 -5.8460546 3.4060612 5.488173 9.62624 7.0753183 -1.419902 -5.07216 0.90173686 5.676134 -4.957207 -2.605013 -9.966023 -0.17142257 -1.8090216 -9.217194 1.4791144 -6.996299 -1.180271 -1.4322779 -0.29955155 5.62738 6.5611987 0.7514037 -4.5051627 0.7401507 10.427354 11.967787 -6.4064965 0.3198086 2.6730492 -4.8093066 -5.7623854 -10.00456 -6.7106895 -7.1375904 5.0527368 3.2841923 -2.899111 3.2984076 -1.864471 4.930458 1.3351668 2.4440315 2.5008416 8.892471 -3.2934413 3.3740447 -5.63018 1.3437133 2.6785254 1.1950446 3.1640465	Thioridazine is a phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position. It has a role as a serotonergic antagonist, a H1-receptor antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It is a member of phenothiazines and a member of piperidines. It contains a methylsulfanyl group.
61653	2.1762004 2.7970276 -3.0732586 -1.8124709 -1.2664511 1.4789785 -1.7806306 1.4067967 -0.21151955 1.0495557 1.9018137 -2.8485353 1.6365306 7.0787024 0.22546512 -2.2583323 1.9035485 -0.5009923 -3.6136239 1.610267 0.05898878 -1.3439656 0.07666893 -0.61413974 -1.7321624 0.0054107755 -0.24917945 2.5102494 -0.8525224 -1.9292649 0.90815794 1.9502683 1.0724077 3.8810744 1.8481121 2.507904 0.13918364 0.42298466 -0.4634701 -1.2696229 0.9129838 1.4354038 0.6741514 -1.6572301 -1.0696055 0.3763728 3.3256092 -2.321191 1.8323215 -0.008434221 1.2985858 -1.5149913 0.87768483 1.9763638 0.16484827 0.44796857 0.35416532 -2.3032913 -1.3614497 -0.5594348 0.5274991 -1.4969411 0.36888885 1.800743 -2.1001673 -0.22729585 -1.238105 2.4652262 -1.2668672 -0.4951493 0.9332354 0.48514658 -3.222258 -3.2039866 -1.0920662 -0.4599637 -2.3850403 1.688777 3.8361273 2.4662082 0.32285833 -1.2267585 1.6647754 1.7394856 -1.0862576 0.9490835 0.4250997 0.013807893 2.7489083 -2.5604722 -3.711669 -0.79139584 0.44471985 0.3714071 -0.4755488 2.3959777 1.3074553 1.2771575 0.062187828 1.2865839 0.124081865 -5.351751 -1.581074 0.0007679127 0.5166558 0.026914416 0.25200802 -1.1362062 0.39946258 0.5989866 -1.4736315 0.7439827 -2.9174511 -3.356548 1.2877986 -1.4871366 1.8214655 0.5639514 -0.58057123 2.621487 1.9475185 -0.7163791 -0.89023113 -0.69550765 1.9865878 -3.1837718 4.644698 -0.5706296 0.14170997 2.736846 1.672131 0.42331642 -3.9956064 -0.056248873 3.007357 -0.28613412 0.94969785 0.12455422 2.162849 3.6536932 -1.9884167 -0.6417512 -2.8155842 0.9014199 2.701238 -2.6610358 -1.4837271 2.4803553 -3.1021845 0.35631198 0.49483758 -1.1555523 -4.665926 0.6675965 -0.4571416 -2.1110332 1.0086069 1.5162851 0.080977716 -4.2754736 0.16800252 0.3785417 -3.581342 -0.82816184 0.7414921 -1.2320905 2.322192 2.7184172 1.0334094 0.18354413 -0.0071387887 -0.17410171 2.454405 0.3316363 0.07879485 -1.1167644 1.6453421 1.9377351 0.38525 0.6123556 1.6262876 0.46471402 -0.38542897 -1.2934573 0.65773654 -0.8709351 -2.1621292 2.0165405 -0.101958334 -0.642725 3.5782177 0.5779589 -0.26747197 -1.2287581 -0.17509711 -2.4922478 -2.0663502 -2.6015742 -0.27365425 -0.57326454 1.2272769 -1.7606238 0.17634197 0.9951818 -1.0523357 1.809511 -0.101298295 -1.6310432 3.2639937 0.9104471 0.24476707 2.8990533 2.0294619 3.1900058 1.320226 1.345602 0.7556926 2.524072 -1.1901386 -0.5602589 0.16555767 -3.9101696 -2.0287957 -0.9188067 -2.907736 -1.1798646 3.5777538 -2.8162892 0.87519664 -2.5147989 1.1495093 3.4897363 0.7822913 -2.8122318 0.45181662 0.39531788 -1.4027795 0.08493081 1.6421735 0.036700808 1.0066555 -2.3405833 -1.2346914 -0.040906407 -0.86394954 -0.25994974 2.05435 1.2173592 -0.750263 0.21692888 -0.73596555 1.9048419 1.8988844 -0.37283555 -0.90421426 0.26516238 1.2925317 -0.19333169 0.9953922 -3.4704323 -0.05274622 -0.5056676 -3.075108 1.7492306 -1.8769218 1.2244245 -0.7620362 0.32975334 -1.138549 2.331028 -0.16969422 0.8560937 1.5879791 1.1797535 1.4206017 -4.014056 2.0044906 2.0908766 0.5012483 -0.59023917 -1.595622 -1.0910165 -1.1791774 2.5992427 0.44761142 -0.827911 1.1693587 1.1191899 -0.05402905 -0.4505647 0.1959515 -0.111285046 1.8524213 -1.5569084 -0.31058753 -3.364469 -0.2829022 3.0774627 -1.5125153 -0.4475933	2,4,5-trimethylthiazole is a 1,3-thiazole that is thiazole in which all three hydrogens are replaced by methyl groups. A Maillard reaction product, it is a flavour component in many cooked foods, including cooked meats and potatoes. It has a role as a Maillard reaction product.
128597	-0.56679714 2.8580425 -1.2834638 -4.0644274 -0.6173572 -4.714923 0.5961025 2.9020216 -2.3812745 0.42902756 2.5665174 -6.0813484 0.55270356 -1.2870774 -1.3955007 -1.9454231 -1.5092077 -0.65335894 -5.9669323 2.9816484 -4.676461 -4.146522 -1.8765908 -5.4627776 -1.9188454 2.1974196 1.6244602 2.3935437 -2.6232367 -4.2124143 0.22464468 -1.8298018 1.1329992 4.8192554 2.6288931 4.0448217 -1.1311984 3.895487 -0.15989031 5.1289873 -2.3025253 -0.6438503 -1.4049004 -1.4089608 -5.5119295 0.29376027 0.059788927 1.1376984 -1.7374159 4.060382 3.0004582 1.5727961 -0.20926668 2.3743773 3.0328443 -0.37371778 1.6370149 1.054213 0.13520265 -2.015981 -0.94204664 -3.775528 4.2764993 5.4156437 -2.9325738 2.4948618 2.8924558 1.8854336 0.13053416 0.828774 1.2755358 2.994884 -4.0386157 0.22446945 -2.324103 -0.6787102 -2.3457792 1.2945733 0.39422524 4.041211 -4.736418 -2.1288803 -1.0794474 3.4529183 2.0914264 -3.4896474 -1.1861032 2.69133 4.336177 -0.16252877 -1.0340075 0.14854756 -0.19545265 3.0930998 -0.19002408 1.8378735 0.29287827 -0.8514737 -1.9532244 1.7011273 2.0763187 1.1871632 -2.6388545 -1.9321294 -1.5889639 -1.0357857 -2.129005 0.6762031 -0.9624201 2.2345462 -2.266297 -2.3685775 -3.8740673 0.08112716 0.41599205 -1.6404281 1.6769876 3.148559 1.221745 4.5572715 1.4096435 1.0757128 -3.7030807 -0.84026086 0.52020305 -3.1824203 5.3252716 5.117811 -1.8598578 0.22007322 5.531179 0.15549932 -3.4743204 2.8315191 3.9774847 -0.7934653 -1.5170848 0.58885163 8.44889 -0.68661493 -1.42108 -0.39046365 0.4908088 3.3248506 5.893732 -7.0960517 -2.787775 3.7960286 -3.0011535 1.2368963 1.3477206 -1.2192456 -3.7838395 2.4495394 -0.15806444 1.1871154 5.074069 3.0468132 3.596259 -1.3503182 -4.2673 0.08017231 -1.7390149 -3.7478712 1.219321 -3.618967 6.3224173 3.2716496 -2.173636 0.16226399 -0.9181291 2.9678228 1.3691626 0.3981161 -0.94107807 -1.6042199 7.9444976 4.5808735 -6.511752 -7.1423545 3.3950906 -2.282707 -4.276287 1.3728136 4.505582 3.4148042 -1.4173993 -0.24785337 2.7457786 3.0317776 3.9551046 4.4994864 1.2851284 -2.8017027 -1.3839173 0.64209235 1.429107 1.8841957 1.4169948 -1.7077847 -4.0650153 -0.9088254 1.4260937 2.8551302 -0.5809352 -1.6574807 2.5881832 0.6142397 2.4892418 2.002408 0.54037416 0.20779356 0.008053586 -1.1487739 2.0351617 1.0268328 -3.7896898 -0.17887574 3.9877043 -0.14050478 -1.1430769 2.2724564 -3.547199 3.022966 -7.051323 0.28708994 -3.3477154 2.2951937 -3.460803 3.408566 0.06859514 3.2195845 -4.4140067 -2.2403512 1.6090529 0.6831126 2.9848585 0.092194594 -1.1778166 -0.38052738 0.4527398 0.78711355 0.27576596 -0.12629735 1.1052463 -2.1459436 -0.8040967 -1.9002112 -2.923824 0.9717201 4.642648 1.8281885 -0.7484398 2.2345092 -2.3495424 -0.3329599 3.747177 -3.1374183 0.83105475 0.5905322 0.3390659 -3.4620104 -0.63872045 -0.54701376 1.4150872 1.0598162 3.9195433 0.46934432 3.455266 -2.4113166 -1.5919224 -0.5870507 1.9346434 2.3990731 4.18001 0.16647524 -0.9746417 -0.7485937 -0.6555307 -1.6250689 -4.1298356 -0.7657156 0.31171376 1.1798543 4.881201 -0.93231523 0.6688009 0.8191783 2.9839938 -0.41659832 6.254117 -2.138022 3.3845534 -2.7959917 -1.805054 -4.944981 0.0032140017 0.06511995 3.231687 2.2499976	N(5)-(L-1-carboxyethyl)-L-ornithine is the N(5)-[(S)-1-carboxyethyl] derivative of L-ornithine. It is a L-ornithine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a N(5)-(L-1-carboxyethyl)-L-ornithine dizwitterion.
70678848	-3.2528512 9.071809 3.6097858 0.7935333 1.1839883 -27.121569 2.5307524 -0.6372388 15.676978 5.0333037 0.054046668 -7.5758986 -13.274652 11.861398 8.332057 -3.8033159 5.9292407 -10.017928 -32.607662 14.79151 -9.165453 -18.502394 -12.516572 -5.876017 -11.771818 2.599875 0.95584965 8.039487 0.45910245 -6.4608135 1.5126792 -1.2069422 3.145149 12.055841 21.401493 0.1726071 -6.8765984 13.148464 1.2431828 -1.5191661 -14.365529 4.6835093 -1.9208901 2.3319485 -4.5851755 -0.09071684 0.22975188 6.2389092 -1.5159225 26.731419 8.037531 -2.3146188 13.380315 1.5181632 17.613604 2.7321022 -7.444182 11.98189 -5.2546363 -2.5599456 5.8785915 -8.994952 -0.18119185 6.9831166 -8.835991 -0.50262606 4.9352317 5.987089 -0.50927407 -9.72416 1.9072907 3.990828 -10.306717 6.0246654 0.7654248 -9.0999565 -21.412592 16.35141 0.29879615 5.273192 -9.036019 -9.142893 -5.9991107 4.156671 5.169066 -2.4998784 8.806206 3.2358346 9.329341 -4.510456 -1.4894378 -1.712223 -2.3270361 3.294005 -1.4383779 -5.7166615 12.528579 2.351595 0.9787061 -3.7892 8.712496 -0.9941496 -17.460941 1.0415797 12.580286 5.8424597 -1.1101776 0.8321429 2.3609605 4.387541 -12.003097 7.9600396 6.733928 -3.6688492 17.471376 -10.5824175 -4.4042597 6.5051937 11.839143 11.201573 12.963771 3.7590346 -15.159426 -7.031571 7.908662 -23.826366 20.570967 7.9831676 -15.828608 9.671748 -0.17581694 2.9569776 -13.107996 19.53202 25.775711 5.7706337 9.276759 -4.9700603 16.034773 16.774872 -11.058673 0.10893945 4.296544 2.812473 27.75465 -5.988012 -11.178681 19.078579 -14.603023 2.1797848 12.815492 3.0959039 -8.852114 2.6196928 -0.82804155 8.300772 22.12931 10.037482 22.669834 -5.1661034 -20.538052 2.4156742 -10.8260145 1.5214046 6.403524 -3.1005492 34.685993 8.49504 -13.093469 -1.7663901 12.100776 14.812613 9.7538185 -2.7256129 -4.080327 2.8581822 15.015429 14.742383 -2.8396318 -0.96602476 -14.145484 5.4802127 -12.837908 -0.3479716 1.8399115 -3.6650674 4.621495 -9.866277 4.123029 -1.7635547 8.364725 8.062969 4.46969 9.65647 1.7361447 7.0595694 3.393076 1.4816499 1.5103636 1.8356233 0.35552132 -3.6430702 8.718399 16.835142 7.8479166 0.82936335 -4.232905 0.9546224 0.018178359 11.249609 1.4938968 -3.162104 -10.757633 -4.444638 -6.043699 9.853545 -0.9307756 -0.27378905 3.9821403 -8.7412615 -4.771844 -3.2011974 -1.2255805 11.5360155 -4.057069 -14.004658 -11.959444 4.0223947 7.7772093 4.838887 1.3151875 5.3930655 4.841645 3.6460125 -4.0984287 0.81273544 15.271469 -0.6452417 -18.256762 -8.149709 -5.4498677 -3.3243418 -2.0967815 -0.72663766 9.640991 3.8528953 4.1244917 -10.336444 -3.3694382 -4.4482274 3.4248579 5.0102043 -7.7503853 7.913904 7.2997847 10.93461 -0.316124 -18.300003 -8.164019 5.375714 -9.321149 -6.5775423 4.022203 -0.37021255 2.09074 -6.275542 8.800861 5.941548 10.140081 0.4766746 1.3551749 -0.87365174 0.39863697 2.291179 19.991932 16.722517 -1.1954852 -8.978854 9.785322 6.2381415 -0.1440658 -5.5696344 1.3891004 2.5205457 13.619923 -12.096526 -5.8837466 -6.743646 16.646498 5.328162 5.6874385 -8.704198 22.156467 -2.5491295 4.217728 -16.694279 -3.2546043 -5.4819164 10.75317 4.758856	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-Glcp6S is a linear trisaccharide derivative that consists of alpha-L-fucose, beta-D-galactose and 6-sulfated D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.
41774	-4.461521 12.342498 5.483992 -1.2004752 0.72264904 -28.011068 1.0956514 -0.9619361 17.26304 7.511761 -2.6748238 -7.2733974 -14.4724865 14.618003 8.308838 -2.06983 9.300455 -11.8851795 -35.974197 17.128653 -9.174919 -23.44109 -15.907986 -7.2901473 -13.818479 5.4213805 3.2925067 9.21889 3.1174557 -8.499108 3.8116198 -2.4559002 4.5292315 12.789416 25.896833 0.35625008 -6.78685 14.316336 1.3824136 0.31894332 -17.803259 3.6815772 -1.4326208 1.2311224 -3.3122497 -0.5179657 -0.5065055 8.574392 -1.7251673 31.21078 10.938868 -4.852858 15.329407 -0.8085903 21.697275 1.3087531 -6.9616 13.614662 -5.658723 -2.173699 6.3546257 -12.0868635 0.50719565 8.532585 -7.2347417 -0.64245707 4.6096325 8.618137 -3.3883781 -12.734181 0.876139 7.3292336 -13.286986 6.1554413 0.94004846 -10.378287 -22.539833 17.685408 -0.57182044 3.774156 -12.2100525 -10.140767 -5.4463606 3.2971594 6.6622066 -2.7779818 15.217316 2.1681104 12.413565 -5.967056 -1.3077596 -1.1430256 -0.4335554 2.957807 -1.9697834 -6.381214 11.349643 6.2784863 -0.5570334 -5.822665 14.264651 -2.4493096 -20.855082 -0.35326618 16.492191 5.6291876 -0.3650444 3.9337811 1.8635182 4.8505235 -10.818703 8.790837 7.329424 -4.692096 21.863377 -15.427385 -5.4025865 6.875827 15.173943 11.602201 14.101691 4.0557904 -18.006987 -6.0426726 8.686179 -27.628103 22.856518 11.129011 -18.887886 11.871957 0.91451496 7.2570367 -17.539925 21.516764 32.8082 8.223156 8.749963 -6.1162477 22.187101 20.713528 -12.330425 1.054066 5.9055924 4.793768 30.921524 -9.712677 -12.343271 22.139935 -19.598415 4.2930546 14.988369 4.621379 -15.602942 5.670156 -0.83622974 7.685625 28.387022 13.035554 26.767155 -7.823396 -24.90316 3.3596299 -11.671278 -0.96636474 7.692396 -3.6538756 40.878586 9.373687 -15.482958 -1.122258 11.731331 15.777864 11.677519 -3.4714022 -4.4429646 1.292259 15.555482 16.919624 -3.7835665 -0.22835582 -15.484896 2.5973434 -15.42346 -0.7849794 1.0252486 -8.318122 5.135222 -11.173426 4.3105755 -1.9194797 9.655862 8.307512 3.1306682 10.447193 1.2341726 10.955836 2.5954914 0.7220127 3.153636 3.1828449 3.198071 -3.675967 8.387982 19.20768 7.5660095 -0.37819597 -3.348125 0.76814115 1.5455575 12.626322 4.118105 -1.18472 -10.4254875 -5.958703 -8.443984 10.811518 -3.516558 2.3901114 7.113923 -11.376135 -3.426742 -4.86035 -0.06295916 14.740942 -5.413441 -15.977506 -13.31521 3.174171 7.572693 3.3073184 1.3111007 3.5893228 6.0538297 3.1804867 -5.0298266 0.2985181 15.3221855 -0.903779 -18.180557 -8.541971 -7.7849565 -4.3245707 -3.6910534 -1.5271779 13.650931 3.5290232 1.8146114 -9.415466 -2.992989 -4.8717446 5.238357 5.5261183 -10.505995 10.318529 10.9218 11.445369 1.2494388 -21.965742 -9.352595 7.6387405 -12.70847 -7.3433924 2.615438 -1.0891817 1.0666705 -5.714982 10.959288 6.25346 12.709414 -1.2176025 1.3913593 1.2618376 -0.63927615 1.1887484 21.919662 19.374136 -1.2625562 -8.892949 10.535746 9.058041 0.21958584 -5.5300207 2.951278 0.7794374 14.614213 -14.043328 -10.325002 -6.575297 17.189419 6.984875 3.0576062 -8.621435 25.9576 -1.266078 5.235625 -22.00693 -0.28810593 -6.646102 11.025101 6.1060023	Acarbose is a tetrasaccharide derivative consisting of a dideoxy-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl C7 cyclitol moiety [called valienol (or valienamine)] linked via nitrogen to isomaltotriose. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an EC 3.2.1.1 (alpha-amylase) inhibitor and a hypoglycemic agent. It is a conjugate base of an acarbose(1+).
193572	-4.0464344 6.7350416 3.8624856 -3.8785324 -2.2178469 -14.214836 -0.80232525 0.016618907 4.3163023 2.6624591 3.1186914 -6.267481 -6.0070887 3.2377896 1.3101262 -0.20632602 1.8446169 -6.0471816 -17.332525 8.075665 -6.5944395 -11.031051 -6.6959496 -5.5854363 -4.913167 2.1473012 3.0666897 5.207765 0.31650752 -6.915667 3.1555285 -4.5893946 -0.15864009 6.393327 10.796794 3.3084671 -4.590875 7.913176 -0.3956973 1.2849792 -6.239825 1.1692772 -2.0168288 -1.0643296 -3.4249415 0.18155551 -0.36900777 6.3669667 -1.6845177 14.576451 6.3207407 -0.734121 6.2042203 1.9388738 8.784423 -0.4322737 1.0222231 7.8223963 -2.7055254 -3.4488068 2.1040604 -6.598012 4.940119 5.713925 -4.683576 0.36482388 5.831097 1.9161866 -1.2633327 -3.3909116 0.53679484 5.426144 -7.449896 1.7372103 -2.7844896 -3.3363388 -10.17486 6.8576035 0.2587265 2.4603338 -8.1402235 -5.412124 -3.3776138 3.034454 5.1858497 -4.2782626 6.843913 3.8778791 9.870164 -1.0946665 -1.0825372 -2.3413222 -0.22683379 3.5246396 0.32952464 1.7010516 3.9707434 3.1375487 -1.9814988 -1.2800214 7.4562697 0.14239565 -9.0537405 -3.686908 3.5020838 -0.6599834 -4.0318484 4.669463 0.8157621 3.4780939 -5.473235 -0.5099331 -1.2017627 -1.8706015 9.0531025 -6.3780813 -4.6343675 5.217374 5.952519 6.189117 5.757917 3.8074596 -9.116975 -1.7206018 4.337489 -10.679574 10.988643 9.155103 -7.9030232 4.961188 1.7922 4.9868 -9.5680895 10.364204 13.7611265 0.6426587 0.70874375 -2.0432744 15.607587 6.5284905 -6.4304366 -0.5206063 2.2415543 5.163761 16.06509 -9.733809 -4.0657907 10.973067 -7.340647 1.6564436 4.452377 2.2575932 -10.096188 4.29327 1.9118994 3.0595279 11.701204 7.9253197 14.331131 -3.6783829 -12.119828 -0.48152104 -6.189589 -3.1012313 3.9613733 -1.1000122 17.805058 3.9083138 -6.226677 3.4480696 4.1652017 8.817146 5.6233263 -2.581211 -3.857539 0.15601231 13.479741 12.205971 -4.979238 -5.964925 -6.005894 -0.55442315 -7.919841 3.075266 2.8015027 -1.2196497 2.1950188 -3.1079183 4.3914895 1.887225 5.972027 5.508699 1.6417203 1.7281511 1.184706 4.742599 2.7573054 2.3202527 1.5252172 0.3453394 0.19720086 0.591357 4.9844303 8.12602 4.830192 -1.3346912 -1.9108663 -0.2603668 0.3998887 3.7296343 3.6500854 -2.233209 -4.0127273 -0.7788174 -3.5481389 6.0152373 -3.5662284 0.5648266 5.886171 -4.1370363 -1.3363799 1.3281331 -1.0642081 7.7357907 -5.6396933 -4.2354493 -6.205252 4.709746 -1.0647222 5.610179 0.52825993 2.09621 -0.746962 0.5127958 1.1724575 -1.8812169 5.4673424 0.79621714 -10.453221 -4.435199 -1.1906093 -1.0859829 0.9912382 -3.59321 8.620917 2.3106873 -1.5741209 -4.3168097 -2.9608216 1.1280929 4.5256104 3.4626727 -2.2741733 4.380591 3.4398813 1.1443398 1.8008931 -8.511172 -3.697409 3.6263359 -2.037391 -5.3291597 2.029711 -0.8069989 1.723403 -0.9788983 5.0682197 3.1641715 7.9545193 -4.4583645 1.7645646 -0.19701836 -2.1342573 0.051940322 11.786756 11.459182 -1.8822453 -5.6356487 4.4770017 3.823117 -1.6379254 0.3227829 1.8410894 1.4465703 10.017165 -4.9864745 -4.102307 -0.37801507 9.181261 2.9984717 5.6494083 -4.7338696 13.251899 -5.8994184 1.3959839 -12.864672 -4.02877 -1.6557424 6.4975367 3.9618754	4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-ribitol is an amino disaccharide consisting of N-acetyl-D-glucosamine attached to D-ribitol via a beta-(1->4)-linkage; epitope of Staphylococcus aureus. It has a role as an epitope.
5281969	3.13011 7.6620073 2.9459765 -7.293096 -0.088432476 -4.153846 -5.8307796 2.616841 -10.028588 8.286543 12.220131 -6.4383655 4.691378 -0.5314443 1.6173666 -4.6636043 4.690031 5.684777 -11.45835 2.352829 -2.2913904 -3.0507538 -0.09568506 -11.495363 -4.5493174 6.7821894 3.3792713 11.17983 -5.7495065 -7.4431043 -0.023989113 -6.415396 -3.6983786 5.363894 12.843356 7.9471655 -0.90671104 11.629338 -0.77404284 7.064767 0.9673736 -10.661322 -1.7010334 -1.6556345 -9.494293 3.4780912 -0.20646474 2.4848566 -2.9506054 5.7079797 8.006349 5.98889 7.9811726 6.0358644 2.8847039 -6.686039 -0.038487583 0.99748755 1.0196203 -5.1473837 0.054405108 -9.086521 0.6606792 12.093745 3.77117 0.7667463 1.9735041 -1.0151649 4.15894 -8.863276 3.4546108 -2.0364933 -4.98638 2.653616 -1.5105392 2.8072042 -2.6188471 8.480647 4.306142 1.8894845 -5.2891464 -0.42945495 1.6417423 10.714886 2.8404949 -0.44208604 -1.158188 0.30624267 11.895883 -8.755462 2.1352015 4.3060923 8.412191 -1.6898843 -1.6023309 -1.5807055 -0.09617692 0.7575534 2.3819194 5.0914254 4.1538935 3.0247612 -5.906002 -0.67926526 -7.722972 6.014793 -0.044048563 1.3429117 4.948236 8.76499 -6.5182157 1.6884243 -11.447 -4.859907 -0.30283523 1.3424364 -7.4128523 7.817965 5.4219723 10.522243 14.4419985 0.916754 2.0172122 0.7378427 8.6709175 -18.78385 9.560227 13.158101 -4.5067973 11.897043 11.359039 -8.159748 -4.8931785 3.9624388 8.566855 -4.381636 3.0755534 -0.067163646 13.721318 4.7347827 -3.8311265 0.45758718 3.3824124 5.586542 9.385659 -16.26579 -4.543898 11.068174 -9.3782835 0.053016335 0.34630844 -2.1139736 -9.017987 3.3360367 -3.6782064 1.8616123 2.3170016 9.213396 15.877392 -4.0534325 -12.389802 4.747866 -3.008815 -6.093123 10.7592 0.6201731 3.245257 10.817959 -5.1818633 6.3214393 0.7952739 7.570354 -0.5808586 3.4700837 -0.60998386 1.7267331 12.773542 4.3118834 -9.561065 -7.6903844 1.0162472 2.2046697 -4.7224946 1.2482466 8.2413435 3.3066363 -2.8786883 -1.4037355 4.089894 7.0488877 2.197848 12.167518 -0.039895914 -0.8726841 1.9626815 5.6466618 5.986327 5.185476 6.1101465 2.6511786 -1.5096518 0.49118978 3.4617715 1.9422958 2.5320885 -6.039302 0.7616214 -3.6113794 2.3323438 -1.2454956 -4.2406754 2.7594361 7.4153166 -10.435149 3.8421454 -3.386294 -1.2411864 -6.4180465 6.499211 -4.556544 -3.8035145 11.119679 -6.8441067 4.791132 -17.019032 5.106761 -7.8306274 -0.44107327 -4.6665497 4.80559 3.884421 1.3438165 -2.8478842 -6.198697 2.5341945 0.793212 10.808141 -2.3315732 -7.2350187 -4.6434484 -1.6198605 -1.2943563 2.4334497 -2.451332 0.97603166 4.767261 -0.79692024 -0.6918547 -4.657728 12.982284 10.378374 1.104907 -0.4967491 1.9384245 3.6769931 -6.3663154 10.747213 -4.1580315 -9.022442 -6.5375547 4.372058 -6.4725842 -4.599247 -4.0802064 3.7553885 1.7896972 7.418682 -3.3467565 10.174143 -3.1780908 -5.5462008 -2.0289495 0.8965294 2.87044 -0.40546227 12.335861 -1.6778965 0.661991 8.100955 -4.870705 -7.631633 5.7999253 -3.737418 1.1293515 9.307925 7.325911 1.5983056 -4.3605247 7.844347 7.570997 6.4815226 1.4582639 5.6391363 -0.21674371 4.8114166 -3.432497 4.061078 1.7674156 1.9007628 2.7391193	Anandamide is an N-(polyunsaturated fatty acyl)ethanolamine resulting from the formal condensation of carboxy group of arachidonic acid with amino group of ethanolamine. It has a role as a neurotransmitter, a vasodilator agent and a human blood serum metabolite. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 20:4. It derives from an arachidonic acid.
67498	-0.5785693 3.0601115 -1.1784539 -1.652516 0.61801165 -2.6017869 -3.8015554 1.8674871 -2.434697 1.7376475 2.9959903 -2.3282995 0.36917284 2.5311613 2.4965985 -1.8744962 0.68163705 0.28171623 -4.1612787 1.8741931 -2.5932446 -0.5765803 -0.5286076 -2.0834577 -0.5089023 -0.35972783 -1.3251576 2.3278627 -0.5047859 -2.6675563 -0.5834181 -0.19457173 1.5224904 1.3594506 0.28193223 1.4340144 1.7092223 0.90460426 0.6864851 -0.4115358 -1.3038905 1.3800672 1.2641389 -1.3283372 -0.54815936 -1.4505868 4.359253 -2.5591533 -1.1071428 1.1404576 3.017106 0.21116412 1.7971087 1.1116524 -0.81517684 -0.064668484 -1.6839451 -2.4196193 -2.8802106 0.4879585 0.037638336 -0.32133436 -0.30251354 0.7603885 -0.93126845 0.9563648 -0.7936348 -0.14240205 -0.5778774 1.2034731 -0.8095261 0.8426671 -0.55433255 0.42956954 -1.1012067 0.14823705 -1.9683313 3.4098694 2.0534813 2.9985456 1.0873569 -1.2878463 1.4308202 -0.10827025 -1.5994171 0.0132691115 1.0060053 -1.3914056 3.2748954 -1.206883 -1.4491357 -4.1106434 -0.27368262 0.24256212 0.41314363 0.80351883 -0.11275926 -0.18828872 -2.5450373 0.105450414 -2.3894901 -2.2805016 -1.835727 -1.277698 2.115545 0.5097524 0.7711542 -2.511419 0.96974593 -0.06781736 -1.1702173 -1.1072164 -1.9490569 -1.135244 3.5275378 -2.0467987 1.1933053 0.23895273 0.86211574 3.031644 0.6499748 -0.57978195 -2.855823 -0.6602037 4.0350246 -2.9589286 1.8755449 2.4437535 0.334486 0.20108473 1.907811 0.49794367 -3.1241941 0.78315276 3.127143 1.5351713 -0.8562089 -3.5731254 -0.34532967 2.5453074 -0.6735555 -0.009531125 -0.07501842 2.4428127 4.4737535 -1.9118001 -0.61065066 0.96414363 -3.4474084 0.4076903 4.7120757 -2.199141 -5.379842 1.0436565 -1.0189322 -0.6490568 0.93427914 -0.030733198 0.043815944 -4.3572106 0.34413412 -0.7062661 -2.120577 -0.7907031 2.5672677 -1.4305161 4.8673344 1.5250838 -0.86890495 -1.3360689 -0.33278418 -2.1485872 3.1371777 -0.40347075 2.147348 -1.7043204 1.4041911 -0.7920655 -2.3663983 0.5712025 3.4179275 -0.28246444 -2.2403903 -0.6031507 1.8204088 0.91913986 -3.1572618 1.5846754 -1.6460702 -0.30029774 4.299911 -1.7935567 -0.9117646 -1.3805594 -2.2160192 -1.740589 1.7053738 -0.06798578 -0.45607597 -0.64846116 1.1299994 -4.6785026 0.7714597 2.183895 0.11238609 0.92912656 0.24332905 -1.0295354 3.18273 2.2408042 -0.52002746 3.8005676 1.2623008 1.5214169 2.7988555 1.5614294 -0.8835031 2.1664822 -1.2452849 -1.134939 1.7011236 -5.7821593 -2.8195279 -2.5305638 -3.2928042 0.4029724 3.9380429 -2.0803092 1.2739698 -1.3839154 0.5407918 4.4249854 1.8694326 -1.0266554 -1.2217295 0.078278214 -1.7567319 1.4466263 1.4850245 -0.85302234 0.35700554 -3.4054527 -2.9673698 0.2615984 -0.6788742 -1.0476357 2.1486473 -0.04856306 -2.9653993 0.77828157 0.75722116 2.4942648 3.0608153 -0.94912076 -1.9629891 0.7740911 1.4159569 -2.0541966 -0.23633024 -3.8431659 -1.2501831 -0.7658659 -2.5287912 3.09493 -3.0437686 -0.51099086 -2.4907901 0.47589394 0.33703768 3.095087 0.6236301 -0.47089595 1.0519462 3.1136043 5.632193 -2.4086914 1.995625 2.4203436 0.4287359 -0.2649823 -2.5745173 -3.5503447 -1.6158867 4.2573333 1.7444414 -1.6241653 1.7511641 -0.9036194 2.150649 -0.78353715 0.71011037 0.7766985 2.9050372 -0.90499926 1.4841092 -1.8691428 0.46586466 0.38175642 -0.3460393 1.6321684	2,1-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 3 and 4. It is a member of 2,1-benzoxazoles and a mancude organic heterobicyclic parent.
68047	0.095085725 0.7867196 -0.9477388 -0.048379287 -0.39424285 -0.47591585 -1.3136904 0.4498847 -1.6254884 1.5161829 1.4102974 -1.4609879 0.5712236 -0.20317574 0.46395856 -1.0154338 0.15100627 -0.2854035 -2.3129067 0.73276985 -0.40130016 -0.09780763 -0.6985804 -0.5146748 -0.5651078 0.6479581 0.07419515 0.726886 -0.08916898 -1.6800914 -0.36139804 -0.25712103 0.09580314 1.2020129 1.6938612 0.11090274 -0.24842313 0.0048218817 0.79024065 0.13948582 -0.3478366 -0.13833171 -0.28121477 0.0813157 -1.0735048 0.4706663 0.24123797 -0.5370801 -1.040787 -0.028916039 0.5716903 0.20780915 0.17730531 -0.010525301 -0.15808894 0.011824042 -0.597864 -0.7286052 -0.11602145 -0.8655201 0.38936305 0.051780675 0.4832353 0.15757819 -1.0101955 0.6320524 0.6535439 0.74794745 -0.34989175 -0.383252 0.74294937 0.9745357 -1.2584491 -0.22489035 -0.5173982 -0.054615423 -0.43659317 0.11425668 0.35775742 1.2666737 -0.6052544 -0.29361293 -0.66029966 1.4112853 0.3622569 -0.4983732 -0.28911301 0.09674439 0.686093 -0.0780435 -0.18386833 -0.46241444 0.06463051 0.15292394 -0.23790997 0.14961869 -0.052573964 -1.1345934 -0.38141546 0.24987093 0.58591086 0.16047487 -0.25427654 0.12664872 0.45902982 -0.33468145 0.5741451 0.2809992 0.09243141 0.51468164 -0.6016006 0.15486275 -0.8336564 -0.15442817 0.5507938 0.12997252 0.4172183 0.43537113 -0.08378688 1.128061 0.23034015 -0.91751456 0.32538408 0.6497112 -0.30897552 -0.9674175 0.9016016 1.2924489 -0.104644746 0.4761338 1.4973671 -0.7728957 -0.43314326 0.6466161 0.3669848 -0.8117732 -0.24767773 -0.1504364 0.84968525 -0.005829297 0.2634256 -0.03815168 0.7973055 0.5579546 0.92457896 -0.76073164 -1.1965541 1.2813711 -0.7482313 -0.32067204 0.35754424 -0.07944585 -0.038020674 0.12726972 -0.27387744 0.17265828 0.24228016 0.51293766 0.17665848 -0.377176 -0.26574132 -0.35932314 0.07149225 0.071872145 1.0995792 -0.91908425 0.9255372 0.99140954 -0.07193643 0.04098481 -0.61995196 0.037032872 0.29132003 0.22464073 0.4073689 0.29650992 0.75291157 -0.14484763 -0.38558277 -0.7822783 0.7314284 -0.437219 -0.44308275 -0.717834 0.66906583 0.67412055 -0.6518878 -0.43559337 0.09158936 0.36905873 1.3298105 0.87577236 0.17404127 -0.23040125 -0.1538651 0.99084693 0.89162403 0.0120265605 0.9903962 0.11943778 0.4482262 -0.6804778 0.22225963 0.061494436 0.35248187 -0.2864957 0.19023012 -0.8229931 0.4148171 -0.1531387 -0.23165867 1.2904375 0.7533821 0.015885236 1.3476859 0.054257795 -0.07999331 0.7205358 0.1226826 0.23440984 0.47043097 -0.75117993 -0.20072788 0.08891924 -1.4483621 0.55777824 -0.8602289 -0.9496753 -0.32450524 0.7290657 0.078676775 0.9633868 -0.37691867 0.3154701 0.25003618 0.18831879 0.2784117 0.025468647 0.068711385 -0.79450387 0.075502865 -0.80991876 -0.48245978 0.14886646 -0.74097925 0.012435362 0.2516377 -0.1407179 -0.6575875 0.6888791 0.84873223 0.062071614 0.84285057 1.347581 0.32702217 0.5308556 0.36118042 -0.9128801 -0.12029434 -0.5872009 0.044690117 -0.37971842 -0.59161264 -0.11065464 0.24521798 0.044159025 1.2802833 0.76106024 0.77613854 0.3013245 -1.2581475 0.20687744 0.16121663 -0.060421318 0.27041113 -0.20068863 0.5476241 0.5447251 -0.11584307 -0.52630126 0.07325484 -0.0743052 -0.23945706 0.044668436 0.66154134 -0.23976517 -0.5795132 0.7036229 0.01192762 0.5617436 0.630529 -0.6634804 -0.2035413 -0.39023048 0.15977994 -0.30368316 0.011843592 0.96734846 0.43081218 -0.0016215593	Formamidine is the smallest member of the class of carboxamidines being formic acid with the O and OH groups from the carboxy function replaced by NH and NH2 groups respectively. The parent of the class of formamidines. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a carboxamidine, a member of formamidines and a one-carbon compound. It derives from a formic acid.
3348	1.1595279 9.472316 -1.7301939 -5.203756 -2.8669665 -7.799372 -10.291314 6.002472 -10.444511 8.206721 7.9312267 -7.2264056 1.081498 9.849688 3.2094023 -1.9864663 9.726097 1.7320839 -12.274398 6.8936944 -10.988534 -1.1480092 -2.5898824 -14.769503 -3.7953384 -1.2095325 0.24447508 16.33086 -5.9341207 -7.1130915 -2.665807 -0.13115725 4.25395 7.5531955 1.7300069 6.3207364 8.4488125 4.0308666 -3.6499789 2.803462 -8.012033 1.2419618 8.882547 -3.778249 -7.6151576 -3.397124 13.252318 -6.472584 -3.451484 3.7314763 10.924385 2.3511727 5.8478746 -0.53997064 -3.6140876 2.65858 -2.2357697 -4.9265327 -6.060493 -1.0374316 3.0679355 -4.972834 1.6764271 9.3094425 -0.42898366 4.1549797 -1.8550702 -2.2142458 0.3589418 3.3629408 -2.2361555 7.7117915 -4.5883236 4.5687943 -1.2779751 -1.0497577 -2.6428447 10.732423 8.232154 8.373507 -0.005630411 -4.2355847 4.870807 3.0354352 -0.8967941 -8.121084 7.0373683 -2.5707035 15.751874 -2.242274 -0.73088735 -12.449325 -0.7556385 3.5148401 0.30835283 5.3553615 -2.656397 0.002919402 -9.844746 3.2255673 -2.3529246 -2.965186 -6.443652 -4.411032 3.595434 3.1266372 -3.9907503 -1.7649982 2.6691048 7.5294423 -5.3807335 -7.51795 -7.8227015 -4.8521996 7.9826107 -6.462946 3.418819 2.9674835 2.1824894 8.69333 -1.57109 -0.33603176 -8.026618 -1.4781075 7.956985 -11.065191 7.2150526 11.958472 1.2948198 5.5986247 9.433619 -1.8137221 -14.75192 4.195174 7.901639 3.7116861 -3.5587907 -3.9938793 3.499487 2.3222976 -7.980333 1.5274223 4.3039403 8.507014 16.296057 -13.004576 -5.588971 6.461828 -10.034943 5.467663 11.73055 -11.723484 -14.74192 5.774151 -3.0485559 1.3360224 2.7174394 3.1112936 5.1302876 -8.698806 -1.4528295 -0.92277986 -10.021401 -6.1083264 0.17479315 -3.392613 18.9522 7.5442023 -3.635216 -5.372068 -1.2641999 -0.25435385 8.343866 -0.81621855 6.090815 -7.363334 8.199442 3.19774 -13.962477 -1.8072675 14.021613 -1.5400709 -7.8078103 0.32311857 6.856219 2.717195 -8.434588 4.595732 -2.597715 2.6234696 12.655392 -0.6991651 1.4754261 -6.49009 -4.5512404 0.87601817 4.4862585 -0.69913626 0.37279463 1.7845356 2.006362 -12.357582 4.6105933 3.9963114 2.023899 2.6604576 1.6245745 -4.6623306 8.530036 6.434454 2.8838968 9.072056 1.0041461 2.3778136 7.831598 3.0620966 -6.6318665 2.8397791 1.6220282 -2.0796359 8.53959 -12.46892 -8.898031 -5.968628 -14.7639065 -1.9389358 5.0971403 -0.17191717 1.0197732 0.47215155 2.8383498 12.3331175 4.545612 -1.6502464 -1.6412402 0.62341833 -1.8132776 2.6875987 1.3492715 -3.510583 -0.009158082 -7.793791 -4.9467435 -0.3987253 -2.6370254 -2.4593477 3.216763 0.08783657 -11.288905 3.9456575 6.251084 13.055227 10.025954 1.1764734 -9.009113 1.9133692 6.748057 -8.357339 -0.5786484 -6.8980947 -4.513254 0.7060347 -9.298634 1.8540941 -7.989762 -3.806426 -1.9126978 -1.8367162 4.7215676 6.088536 0.7137887 -3.3488057 -0.55366135 10.5303335 17.436466 -7.7804766 -2.3131716 5.179769 -3.8327472 -3.3003325 -14.736048 -10.980401 -11.027156 6.650478 5.599291 -5.1219716 2.5579903 -3.320793 7.9160376 1.820443 4.385047 1.4748455 14.888324 -6.8282228 1.6866181 -11.693885 2.0717106 3.4546068 2.3175619 5.8294816	Fexofenadine is a piperidine-based anti-histamine compound. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of piperidines and a tertiary amine. It derives from an isobutyric acid.
6274	-2.2437158 2.055104 -1.1290054 -1.9145275 1.2087222 -4.175915 -2.5548577 2.2953167 -1.1551441 -0.13908666 1.3639331 -4.047207 1.8673685 2.0790987 0.39578855 -0.5972924 -1.5080109 1.109813 -6.200194 2.9992278 -3.8964896 -1.7204496 -1.7628939 -2.759223 -1.2184861 1.3961654 -1.029341 1.4112843 -2.4855766 -2.7746136 0.1874042 -0.9268241 2.3872554 1.3508242 0.72929156 1.4256626 0.83452475 1.7809885 1.4251996 2.2900412 -1.6774851 -0.66250193 -1.0313783 -0.5541474 -3.572782 -0.19544598 1.195777 0.32739544 -1.2081722 1.4972968 1.8063833 0.6238893 0.9477869 1.5331413 0.95745486 -0.9037237 0.20253935 -1.0479913 -2.053281 -1.7271262 -2.166972 -2.253387 2.8338988 2.9054394 -2.7387369 1.7243929 0.2552709 0.81848264 -0.18921125 0.6385105 0.0608283 3.113759 -2.33177 -1.583365 -1.9307542 1.1734338 -2.4424992 0.02964133 1.0100322 4.226008 -0.5363257 -0.057351306 1.2235801 2.3288584 0.2997827 -0.5644595 2.750088 1.2884514 2.0314395 -0.073608905 -2.2574692 -0.59847116 -1.0636374 0.4490529 -0.7965686 0.9073422 -0.45516774 0.7554438 -3.475677 -0.8350836 0.26608583 0.85788816 -1.9704281 -2.4645143 0.7657711 -2.0788355 1.3610163 -0.68833965 -0.7415696 1.0496784 -0.05007507 -3.5015574 -1.8916056 -0.601027 1.6351191 -1.4011326 3.4659326 2.1118543 3.2049308 2.7565827 0.7870023 -0.3631375 -4.4915423 0.047253735 2.4106905 -2.2259147 4.1271663 3.5743406 1.6542475 -0.06165971 4.4927125 0.86195594 -3.3431966 1.443287 5.06908 1.2331057 -0.49186933 -2.413746 5.7205234 2.4182656 -0.07397768 0.1723279 1.6636678 3.5021644 5.201291 -5.5496397 -0.58076036 1.8142196 -4.4027042 1.3592029 2.616291 0.54805964 -6.0790696 -0.4779153 -0.2987253 0.36791664 4.325825 1.3063391 2.0242405 -2.5098767 -1.1675996 1.7234551 -2.0866773 -2.9594965 1.2000073 -5.612769 5.049683 1.1813682 -0.29006082 -0.52288395 -2.303666 0.11010312 2.945563 -1.337307 0.681956 -1.8379972 4.4371552 1.5322459 -2.0449893 -3.6927383 3.1496303 -1.941478 -2.5754225 -1.1013294 5.6586223 -0.06937748 -2.9284158 0.85623527 0.8433804 0.86131763 7.543092 2.9841914 0.7141135 -2.842341 -2.4030147 0.4451268 -0.090425596 -0.4801321 0.101200856 -3.069157 -0.07942313 -3.7476912 1.7382008 0.2094732 -0.8919619 1.7468001 1.8894721 0.5507416 4.080004 3.330631 1.6585795 2.8830209 1.2166673 2.0873365 2.9181037 1.4665543 -2.3354843 1.9632461 1.116004 -0.48548335 -0.070089705 -2.5046425 -3.1983016 0.38267773 -5.152031 -0.3489382 -0.76086074 -1.7466166 -1.1166166 -0.15322705 -1.753315 3.695124 -1.0479469 -2.1438277 1.3019297 1.3717811 1.194029 0.47506243 1.050709 0.4387844 1.1634462 -1.613009 -1.9256889 -0.10951583 1.4245347 -2.4096875 0.8661369 0.02741003 -1.786092 0.80840707 2.7874064 2.308115 -0.46408054 1.4604691 -3.094876 1.6668608 3.249684 -5.0942965 0.58493334 -0.41174906 -1.0405383 -1.9926776 -1.106186 0.818136 -0.9946037 -0.2547704 1.7596365 0.5956858 2.2373576 -0.19670407 -1.1820639 0.7842941 1.3144152 3.8205233 4.762923 -2.8009841 1.4976287 0.4338643 -2.1747365 -1.9050221 -1.5110152 -2.547121 -1.6368015 2.3346112 3.8809674 -3.2527854 1.0035208 0.027098183 1.5366998 -1.9925389 4.95329 -0.21302064 1.7144314 -2.33565 -1.0342257 -1.6914078 0.12192769 0.30485138 1.9488456 1.165491	L-histidine is the L-enantiomer of the amino acid histidine. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a proteinogenic amino acid, a histidine and a L-alpha-amino acid. It is a conjugate base of a L-histidinium(1+). It is a conjugate acid of a L-histidinate(1-). It is an enantiomer of a D-histidine. It is a tautomer of a L-histidine zwitterion.
72551573	10.117898 20.866365 4.3482237 -6.9640765 4.7719746 -22.953028 -6.5644255 15.357923 5.8853087 14.351489 17.048727 -12.840602 -1.4448234 11.607006 6.374133 -10.0756235 8.11934 -1.430471 -29.44588 13.963941 -22.176712 -18.795208 -21.00788 -14.906689 -17.032665 6.544726 4.167168 18.241245 -7.8136787 -15.41421 -1.4500844 -1.7198302 3.2539778 16.482445 19.561413 7.2717657 4.8548 16.655266 -0.8246103 4.939994 -14.864712 1.8292906 0.2858339 -7.329425 -14.773728 0.6942532 10.354586 -2.8377848 -5.5424504 6.0990705 23.46455 -2.7008333 12.953128 9.570029 17.095457 -2.5363283 2.7060843 -2.2006345 -10.083675 -10.743371 6.96986 -10.348871 6.5935826 11.722647 -4.195498 -0.23421964 7.50997 3.7125773 3.89422 2.5725574 0.8312594 8.811135 -17.86121 4.7995877 -0.6378804 0.4372522 -18.315516 8.189988 7.8916936 7.487198 -8.5295 -12.549835 -1.3886045 7.977212 3.5957272 -3.9704223 11.688586 6.491872 17.730034 -9.587609 -4.3362656 -2.070612 3.7481928 4.752911 -9.146654 2.6452944 14.342892 -2.6317322 2.5282304 2.530676 8.357961 4.2520084 -11.931239 -1.6513975 0.41518256 -4.191063 -0.7831664 -4.682841 6.0031347 20.958693 -18.917664 -5.5515885 -9.917425 -1.5614026 17.357431 -1.0320485 -1.8560681 -2.0843463 14.89763 13.338293 17.785572 -3.8507814 -25.200907 -1.7856692 13.438799 -23.261972 29.609112 14.691891 -1.7180156 21.545715 12.925346 2.2393484 -19.773296 18.607992 26.71576 3.9319143 8.810502 -0.056186147 24.944548 18.127712 -0.12090167 -6.8837514 3.8817916 18.03936 25.226898 -20.183273 -5.0857887 25.599516 -21.03058 2.8466573 14.113753 0.6271609 -23.194204 0.7889532 -5.205483 2.6940222 18.224613 18.559816 19.582024 -11.833456 -12.413914 2.8491848 -22.0571 -10.92491 7.2301965 -14.097229 26.604153 10.83915 -18.620697 -3.785849 5.0130286 10.236086 12.072183 -7.3984194 1.6716189 -7.2303343 19.538784 10.266716 2.5335996 -2.6127398 3.047891 -0.37548566 -8.138418 -3.367291 11.441325 -1.4400038 -3.6047893 -1.967615 1.565468 -1.1102693 15.648789 11.893085 4.625717 -3.3950067 -9.663986 4.2819266 3.7146149 -5.2099485 -4.185733 -1.8274691 -7.3269095 -13.302519 11.76378 19.356071 2.3489223 6.7302766 4.1459017 -3.262155 13.761249 15.64527 3.3241973 3.3559947 -1.2175426 5.3633256 0.89178115 11.041601 -4.059181 6.3071814 10.638336 0.32853338 0.010985926 -10.583817 -9.390082 5.637676 -14.536209 -13.045963 -1.7683474 -0.9465397 1.3608334 -3.9719696 -2.506232 12.710658 -3.280257 -7.1221766 2.0356064 3.1197305 16.686403 -4.825813 0.50192934 -6.1239295 6.580615 -2.3391664 -4.3228545 -6.654283 10.411818 -2.4169648 5.2435827 -4.1807923 -3.2718887 -2.9673717 13.955666 9.435273 7.238287 -0.83549446 -4.1053534 9.799517 6.412022 -20.20291 -2.4231093 -4.9053593 -3.9340649 -7.1841803 -4.816227 -2.2917676 2.9840622 -5.7711773 5.3028884 4.664069 9.954498 -4.3934636 1.7039319 7.5141573 13.92722 2.8277197 22.950872 0.6489472 0.59864926 -12.677843 -1.5442092 2.1843007 -0.1886605 -9.159427 -10.2087755 1.4466498 13.249819 -12.119393 -1.7259386 -7.435324 8.079858 -4.724861 16.215199 0.5006201 16.123697 -5.015918 3.0606263 -18.261301 -2.4143696 7.7866683 4.484905 8.8274555	6-oxocyclohex-1-ene-1-carbonyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 6-oxocyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 6-oxocyclohex-1-ene-1-carbonyl-CoA.
86289201	7.11875 21.392103 4.6079683 -9.991052 7.735887 -26.994095 -3.4809566 17.56744 2.9229314 14.003857 16.764688 -19.28657 -0.63705367 7.0205216 4.475643 -9.500971 5.8251247 1.15468 -36.266396 14.064055 -22.936216 -19.050364 -18.689312 -22.42853 -17.328667 10.279825 4.2713757 21.337439 -9.955567 -16.085964 1.0806365 -1.9902813 2.6116714 18.901443 22.441677 10.340228 0.5430855 24.550652 -1.4590015 6.736016 -13.18246 -3.666463 -5.3644204 -8.702969 -23.56368 -0.69676423 5.728239 2.3176837 -1.7898288 13.820593 23.030617 0.9452067 13.662749 13.503704 19.972048 -8.772989 3.935841 -1.5265131 -7.3601456 -14.329302 2.4558265 -17.901272 12.542288 23.45263 -1.8839769 -0.14008068 5.1933045 1.5494967 6.150431 3.5330472 -0.6442089 6.266964 -23.200378 11.912359 -1.6714467 2.7797208 -17.92547 12.131362 5.6425753 7.2171583 -11.754892 -8.934868 -0.8035704 13.198218 2.9311767 -3.7538757 14.323462 7.48865 22.570786 -13.027695 -2.8534024 1.4453874 9.105854 3.0198414 -5.472811 -0.13467135 14.446652 -2.1295946 8.326929 7.1271477 12.264837 11.463602 -13.8048525 -1.5658817 -4.8386836 0.10713145 1.6293261 1.3380383 7.684108 26.411415 -19.877459 -1.7708354 -15.34264 -3.2287908 14.334565 -4.2614956 -3.0520828 4.479579 16.361635 18.202875 22.052898 1.7556317 -29.03185 -0.53683877 12.262257 -27.42276 31.942282 19.751219 -3.0241053 21.948025 19.329172 -2.4056485 -20.061846 21.479544 29.354235 -1.1253626 10.089393 2.5673015 33.26415 15.014466 -5.6895847 -4.6254954 4.2370615 18.391376 31.899227 -29.599775 -9.749003 30.460163 -26.94659 4.900283 17.000994 -0.25899148 -26.70844 6.2272 -10.031352 6.721784 22.451788 25.328503 29.843168 -11.849359 -17.733074 1.8400205 -25.074886 -13.788183 10.894937 -10.316705 33.113216 16.244942 -17.799301 0.77285516 7.995802 16.382765 10.942326 -5.2691975 -0.6385486 -7.6247797 30.724045 12.826939 -9.517846 -11.863255 2.323551 -1.64013 -8.612839 -0.47796607 19.212662 4.4825654 -2.6234257 -3.8306916 5.776019 3.6778576 16.306528 17.836046 1.4757309 -5.8243947 -4.973841 7.7112894 3.141006 -0.041202366 0.020493131 -1.1597823 -11.201703 -10.5209 14.08419 17.976873 2.8558571 -1.0758264 3.5774562 -3.022766 11.946481 13.936444 2.464993 3.1418242 2.357964 -0.6273041 0.8688561 12.301125 -9.652403 8.075006 16.49451 -3.289867 -6.008786 -6.514715 -10.444894 10.422813 -25.92554 -9.210149 -8.933237 2.2703927 -2.2907214 2.7117593 -0.19756563 13.620989 -10.40273 -7.1954355 0.3167582 2.4656112 22.563564 -3.3991473 -5.079491 -4.2701416 4.731873 -0.9188266 0.99896073 -5.9985685 13.173149 -0.41907942 2.4663937 -10.800657 -6.292694 1.6422564 16.694267 7.050147 4.392279 1.9803466 -2.2898986 6.7817035 6.329593 -23.905848 -8.368589 -3.3616502 -2.6745412 -11.141891 -5.1197906 -4.275775 9.561779 -3.4135392 9.015555 -0.7625172 12.504209 -7.8388314 -2.1779168 2.349287 12.749736 -1.3830727 22.434902 10.001846 -5.0495467 -14.876353 3.735556 -0.7036207 -1.1914772 -7.3651366 -9.260747 0.08317982 16.728544 -8.112797 0.4314698 -6.462447 12.008182 -2.5730722 18.601788 -2.7037592 17.828009 -6.9043 2.755688 -22.154957 0.16029185 7.4676147 8.516512 9.732742	(2S)-2-methylpentadecanoyl-CoA is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methylpentadecanoic acid. It is a long-chain fatty acyl-CoA, a (2S)-2-methylacyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2S)-2-methylpentadecanoyl-CoA(4-).
71296210	7.2384973 12.139243 5.2133584 -12.328896 1.7607598 -10.90531 -7.098808 10.34239 -9.371152 8.414213 15.259166 -12.608991 3.7206476 -4.299571 -2.2096887 -8.566744 0.7774949 11.398866 -17.939516 0.104667485 -9.223992 -5.6522374 -0.13342842 -20.452826 -7.513714 11.460074 0.5270211 16.527122 -11.476666 -10.994687 0.4579778 -9.60368 -3.9156044 9.625943 16.168056 10.847592 -6.137886 23.429134 -2.8915617 11.493335 -4.598048 -14.72491 -2.6820712 -7.139188 -18.043259 2.0007234 -1.9752176 5.3146033 -3.5971098 8.996241 16.5954 6.7130904 12.0509405 10.418167 9.791618 -13.216219 1.5502369 -3.101166 -2.173386 -6.520327 -1.6622616 -18.98056 1.17513 22.51987 9.948069 2.55572 1.2745967 -3.0621953 10.186852 -6.1307864 1.0351261 -1.4615587 -10.573447 9.261698 -4.2717447 2.2021942 -6.0460787 12.05319 4.434227 3.9114892 -10.702552 -3.5546205 0.53844464 12.103284 3.2641826 -0.33447304 7.0319877 7.0089583 21.965197 -12.217491 4.2634025 9.8366375 11.761993 -3.4249396 -2.1034734 -1.2266811 6.739648 -1.2142204 10.834617 11.167983 10.864538 7.7392964 -9.684164 -2.0950346 -18.270737 7.528443 3.0035915 -0.75988865 7.6678796 17.100355 -9.200642 6.267822 -15.990852 -3.3080444 3.262995 2.6809313 -6.5082884 6.0996413 12.369136 14.953948 23.624182 3.963961 -10.779725 -0.9830128 10.253915 -29.633257 15.933773 22.396471 1.6404165 15.375985 20.231834 -11.996501 -8.6698 8.844583 15.241165 -4.1269236 9.493994 4.6400995 24.072334 3.0256822 -9.979187 0.995239 -0.17533347 8.614404 20.307117 -28.376713 -6.848087 21.362192 -15.29946 2.1194334 5.3937736 0.8825877 -15.208811 2.663858 -7.595794 6.964826 9.912046 20.085161 27.772291 -3.2232962 -19.93201 6.241767 -10.339336 -13.092009 14.450054 -0.25817367 10.968127 16.980484 -12.00089 13.094909 9.011717 16.486439 -2.01449 2.4035933 -4.4386086 -1.3626044 25.44855 8.924404 -16.552027 -20.121109 1.5997868 3.8035612 -8.993598 1.511459 11.818039 6.9358053 -3.5080106 1.0422912 9.644815 14.602 3.3907971 24.9992 -2.1905823 -1.3067259 -1.3623079 2.5480847 6.0169992 11.254554 6.6388183 3.4526908 -13.385187 -1.5435544 7.429676 7.415559 4.979944 -10.407015 2.0299282 0.059022993 2.9777534 3.4511976 -9.064231 -1.2400812 9.41618 -16.403934 0.38135406 -2.8585916 -8.206417 -4.683979 18.7703 -5.066168 -7.5303907 11.742827 -11.376349 9.48611 -32.155838 3.777463 -9.81636 0.061377905 -11.598179 10.812159 3.3036895 5.9426007 -8.361256 -10.191857 3.320792 1.244861 23.02113 -2.6753502 -9.396821 -1.6506295 -0.98549736 -3.6355863 5.7336507 -6.129193 6.3933434 6.0672812 2.5815945 -2.096591 -5.4566073 15.653549 12.003617 -1.6496984 -2.0349264 1.1637207 4.3863673 -5.35961 12.087943 -13.536334 -12.009491 -7.845291 5.5369987 -9.643083 -0.8175461 -8.559695 11.329558 -0.60279655 1.5407332 -10.236979 14.006456 -6.899982 -8.952346 -4.8000765 4.874402 3.057551 3.2558074 22.82385 -5.6809835 -9.658823 13.484791 -6.15504 -7.598268 -0.7416957 -8.323887 -3.0224671 15.682748 8.279636 4.312905 -6.9916134 10.984471 9.93512 15.738754 5.063067 11.382293 -2.1427383 8.745107 -10.543792 6.868256 1.02364 6.563173 9.64964	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate.
5315892	0.13659209 4.045019 0.36706796 -2.3099463 0.10663372 -4.104091 -4.578804 0.92754537 -3.6791444 2.7461305 4.9501996 -2.6042397 1.3507785 2.8289537 2.3544586 -1.3328353 1.4822065 1.078083 -4.1629643 2.49392 -1.5224202 0.049436375 -0.19790556 -3.605555 -0.9837742 -0.27291 0.7458793 4.555234 -1.0673217 -2.6103804 -0.6937342 -1.4031895 0.24942423 0.4813883 2.3629096 2.2552166 2.2468204 1.3573993 0.13522811 0.08521712 -1.1068206 0.07320784 1.2028369 -1.5634786 -1.3376951 -0.6371065 2.8168428 -0.7884621 -0.59364706 0.46415898 3.3862808 0.7654079 0.8779409 0.49098548 -1.8224885 -1.4945893 -2.0168552 -1.0091964 -1.2029455 -0.52217615 -0.23065251 0.09291102 -0.49071908 1.8754942 0.43061894 1.4499434 -1.2791593 -0.87398523 -0.016940996 -1.4774915 0.36516553 1.2662574 -1.4777324 0.5058949 -0.78985465 -0.82544726 -2.436542 4.309782 1.8892871 2.9684455 1.6714494 -0.6586236 0.89660805 0.68916905 -1.5429858 -0.6175879 0.19081593 -2.2227974 4.024094 -1.458583 0.29273066 -3.1965232 1.6013396 -0.15936242 0.07677739 -0.45869547 -0.7111346 0.36136714 -3.7975316 0.27323383 -0.32497305 -0.9353712 -1.926487 -0.8517936 0.042204402 1.7363458 0.43695554 -1.7857385 2.0232685 0.28558582 -0.4204822 -1.9350057 -2.9569647 -2.9873056 2.5205958 -1.6274338 0.37748381 2.3129463 0.40926316 3.168582 1.9094955 -0.4366699 -0.8300378 0.024265349 4.638024 -4.81727 1.6963279 3.2954674 -0.2500556 0.93614036 2.1049564 -0.61721325 -3.34748 0.26054263 2.4736602 1.5336225 -0.96634895 -3.5851948 1.007796 2.5490131 -1.2744087 1.5844347 1.0998269 1.6273309 5.411344 -4.604321 -1.3969865 1.6372764 -3.0145876 0.7872984 3.9353766 -3.0469093 -5.9417195 1.4279796 -0.35873497 0.271197 0.059210837 0.46372646 2.9156423 -3.7008405 -1.479684 0.4683131 -0.8452391 -1.5313301 3.393783 0.5587336 4.317091 2.6624463 -1.3438907 -0.7258542 -0.15920398 0.8268825 2.331337 0.101102196 0.8355563 -1.1425961 3.0405478 -0.42786914 -3.5339975 -0.28898507 2.8717637 -0.25133544 -3.5356562 -1.0332618 1.5098772 0.27172548 -3.1145253 0.22205028 -1.4960414 -0.17587306 3.2888246 0.17731221 0.16721648 -1.1649584 -1.032366 0.70311624 3.447449 0.08948681 0.8385329 0.80681205 1.5242391 -3.130868 1.0159401 1.2192005 1.1818067 -0.6667619 0.5699909 -2.6444647 3.1942446 0.5372951 -0.36104724 3.4736242 1.9563375 -0.96355 2.265783 -0.4803646 -0.59788114 -0.007312089 0.5805841 -2.2006054 1.080795 -1.945684 -3.3832228 -0.7991862 -3.7376776 0.97824293 1.3409748 -0.43877402 0.24462497 -0.46752816 1.8599643 4.0848002 1.7428043 -0.75482357 -1.476574 -1.4487139 -1.4340502 -0.49024266 -1.6037897 -1.6064141 -1.134412 -2.2666175 -0.8546908 -0.41991574 -0.06377214 0.5263031 -0.4727865 0.01852101 -2.4041271 2.8430934 1.1981652 3.441756 1.1489321 -0.9687157 -0.5404528 -1.2395756 2.7493248 -1.9165968 -1.5495367 -3.0569189 -0.7250759 -2.3054338 -3.3640995 0.09981317 -2.523263 -0.3743118 0.59256274 0.19676739 1.1368389 1.2855058 0.056740105 -1.2962385 0.34627813 3.1452804 2.9520333 0.75805116 1.3381094 3.0725753 0.835148 -0.8453829 -3.811687 -1.4314097 -2.7647214 3.0125196 2.0313237 -0.28987175 2.4269722 -0.58679104 2.490727 1.7489144 0.16931742 1.0597785 2.5269263 -0.26095307 1.7936808 -1.68894 0.7987047 0.5861621 1.0059367 2.375755	Cinnamyl alcohol is a primary alcohol comprising an allyl core with a hydroxy substituent at the 1-position and a phenyl substituent at the 3-position (geometry of the C=C bond unspecified). It has a role as a plant metabolite.
25229582	-0.025074631 15.532932 -10.064664 -6.09282 2.2706888 -22.932348 -20.682411 10.387031 -9.728751 10.193162 22.393095 -21.657738 -3.7314072 23.058094 11.806238 -10.53055 7.5292873 3.2974176 -23.382189 13.990573 -20.850567 -4.21632 -3.7114594 -14.936038 2.5196602 -4.520597 -4.5064774 20.339643 -11.986953 -12.988809 -6.107235 -2.3745477 2.6019835 13.454359 1.5911398 10.514528 0.51324683 11.093663 -0.5330413 -1.4265876 -7.3452473 2.7341652 9.525636 -5.939372 -4.990455 -2.812762 25.972733 -16.517885 -7.900611 8.044203 19.61385 1.8510075 12.41204 11.007817 -8.260056 5.4531064 -12.460988 -10.381014 -16.39789 -2.2283537 3.5513775 -0.33584183 -6.8255115 0.7281896 -10.601115 8.073535 2.606133 5.989375 -3.0232003 9.488329 5.345843 -3.6891863 -1.0059121 0.46018112 -4.676322 -13.380033 -13.157697 23.937937 29.030134 23.171345 4.7901034 -14.964486 -2.2527475 7.175731 0.8064858 -8.632373 -2.6818197 0.5294926 25.780027 -8.3776245 -0.018871784 -16.682388 -11.004423 4.1814904 -4.824742 8.463812 6.307432 -7.9430428 -14.676867 6.527046 -13.814918 -13.858085 -19.646526 0.78834796 9.017781 2.6326652 -5.2438188 -16.955547 2.2544255 8.855059 -23.464275 -4.2540717 -4.3209076 -6.8402686 18.895338 -4.411924 5.772266 2.0442777 1.560288 22.88121 10.48091 -4.414541 -16.080444 -12.410419 23.857553 -15.976168 21.597893 12.880195 0.7493223 11.079141 14.925914 -2.5309393 -20.653 8.919169 17.141737 9.056948 6.6332636 -13.224146 3.5240297 15.482541 -10.584293 -3.673237 0.58062714 8.8172035 26.574331 -5.298334 -9.187378 12.874537 -9.822311 -1.8001534 23.705193 -19.74598 -20.73557 -1.5204015 -6.1623306 -3.6966405 9.173084 -2.1063173 1.4869573 -12.346003 -2.4714172 -1.6946329 -22.815678 -0.97804725 11.943074 -14.316008 27.25632 10.488716 -13.156361 -9.606221 5.216477 -1.6822237 18.82092 -1.6813588 8.627952 -4.466176 14.083583 6.962645 -13.622558 5.809001 16.616928 9.500218 -16.638285 -6.1618414 7.429982 2.8688815 -17.417814 14.552489 -1.1236008 1.5041769 23.018948 2.3725321 7.646748 -1.023862 -17.798008 -10.744188 13.321278 -0.8115009 -5.2556076 -0.52503026 2.1427839 -32.52617 8.895346 13.231027 7.3931656 11.609206 4.229909 -5.417319 16.30359 16.088877 -9.47095 18.2153 3.892528 9.930899 16.054068 2.9830709 -0.9567779 0.3856093 -11.252913 -6.1406446 5.6128387 -25.401785 -20.557661 -9.927299 -12.326938 -7.2845345 20.850622 -7.92758 8.516953 -8.354971 7.388175 26.971115 7.902519 -3.1128068 -3.7773805 4.144177 -4.1927357 3.323409 1.8377419 -4.761622 0.9465697 -21.27636 -16.19478 2.30649 -10.409544 -7.7505865 21.022676 1.9820851 -16.156725 2.439184 6.557955 18.547035 17.927904 -2.5134907 -17.319082 0.11047982 11.204544 -9.513993 4.4908533 -20.735163 1.7441566 -9.085157 -9.763539 13.058424 -17.852585 -7.783418 -7.193481 5.0853815 5.426724 18.426292 7.9700856 -6.1834617 3.6385627 31.27923 32.76778 -13.768551 7.828969 6.6676245 1.2042773 -9.889691 -28.18209 -21.01213 -13.7708645 21.070435 15.682788 -13.585963 13.122915 -5.1998744 17.125628 2.4594836 11.783349 -1.7076068 23.22307 -9.928059 6.8974752 -13.721836 2.631353 1.8146594 8.2284 11.393728	QSY9 succinimidyl ester is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY9 succinimidyl ester(1+).
44140569	3.7839303 22.16084 2.2628233 -6.50021 7.456278 -28.20286 -5.7083344 16.139235 5.854263 12.965978 17.354843 -15.813567 -1.1788957 14.930256 10.404065 -7.1303864 11.566115 -1.1972729 -37.605217 17.259426 -20.90308 -18.973532 -17.534428 -17.611355 -13.2657 4.4115205 3.8701777 20.002018 -7.6816983 -14.42184 -1.9301455 0.052008063 6.8982697 16.485056 17.18484 9.232047 6.0216713 17.723276 1.3010592 1.7800226 -13.633556 3.9944794 -4.598794 -10.913937 -16.644257 -0.49620837 12.563285 -2.3116584 -1.3818638 11.927562 21.926619 -1.0790898 12.393176 12.373372 15.117173 -3.6914098 -1.6921269 -3.8027296 -10.978905 -13.16424 3.1065216 -10.002161 10.247831 14.608526 -7.489017 -0.39868385 5.0406303 3.4828608 2.7296844 7.538092 1.5313023 8.296161 -20.488794 8.940999 -1.6615543 0.3913231 -20.471415 12.852979 9.793174 11.158685 -5.939061 -11.852058 -1.0699126 7.6154876 0.5470209 -3.195687 11.34503 4.1608095 18.454502 -10.33157 -5.228329 -7.4365373 5.7795224 5.2394733 -4.832682 0.39105317 14.486042 -2.6583436 -0.03962657 1.7026918 8.104395 4.9950104 -15.115853 -2.9857311 4.2357607 -3.464932 1.1745412 -3.0937335 7.981041 18.406048 -18.564838 -7.229148 -12.391549 -2.5763733 18.103762 -6.0022726 -0.9455211 0.74264127 12.855243 16.289125 16.354855 -2.1174529 -28.54567 -1.5124536 15.869561 -22.159351 29.185867 16.062977 -5.349768 19.64581 13.500747 3.0762222 -22.017172 18.772825 30.632812 4.0103655 4.4768963 -4.532207 25.07707 20.664316 -2.7265723 -6.914394 3.533764 18.840288 31.604616 -23.514858 -7.027382 24.151463 -26.276104 5.001357 22.416714 -2.6466544 -31.012835 5.3923125 -8.878069 6.7652435 22.25702 18.752367 20.568834 -17.293695 -13.14556 0.23865904 -23.263401 -10.232398 11.186065 -13.728152 36.39403 12.422177 -16.840302 -7.0355134 4.7009773 9.267763 17.079199 -7.849632 4.055488 -7.423154 24.101522 8.224097 -3.548881 -0.78092945 6.220416 -4.6598043 -10.494072 -3.3134665 16.878761 -0.12391503 -5.732735 -2.8371077 0.21207932 -2.508298 19.326746 7.6357965 4.034659 -5.799 -9.677226 6.7367473 5.1265965 -5.673725 -5.313154 -3.949943 -5.9245343 -16.568758 13.043386 17.10186 1.5780545 4.5036664 3.0289538 -4.8910303 16.017548 14.786788 3.9724593 9.604761 -0.7325731 5.592585 4.530269 12.731518 -7.152204 10.966494 10.496486 -3.5058231 -1.9220402 -14.669078 -10.270338 5.551926 -18.139309 -11.067041 -0.6872347 0.8085206 3.464002 -6.218103 1.8375431 17.71693 -5.2701197 -4.767901 -4.026813 2.3198018 14.034705 -3.6302311 -1.8740683 -6.497132 6.7936883 -2.9788506 -4.4304166 -4.360751 11.754809 -4.379337 3.043139 -8.569157 -5.24618 -0.34979892 14.641246 11.717171 7.6241527 -0.18052235 -5.8882465 8.156632 4.891832 -23.402927 -2.5339105 -5.6281676 -4.129337 -11.0796385 -8.565655 0.8961129 0.8860729 -4.734493 7.5187526 4.765462 8.368471 -2.591927 3.9246116 5.1628976 12.996171 4.0584636 27.666044 1.4694282 -0.15276125 -9.067556 -0.56710154 1.860389 -2.2698128 -11.704782 -10.6524725 4.5751743 13.934578 -14.217343 3.0406964 -6.389742 11.386867 -6.068759 14.102322 -4.289111 17.996965 -6.8352194 3.117546 -18.318592 -1.1194903 7.370115 7.203116 8.125402	1,4-dihydroxy-2-naphthoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 1,4-dihydroxy-2-naphthoic acid. It has a role as an Escherichia coli metabolite. It is an acyl-CoA and a naphthohydroquinone. It derives from a 1,4-dihydroxy-2-naphthoic acid. It is a conjugate acid of a 1,4-dihydroxy-2-naphthoyl-CoA(4-).
3036828	-0.07225421 1.4009931 1.2834759 -2.6519766 -0.44941846 -2.7052827 -1.1834284 1.2216375 -1.1187707 1.5911589 3.2461705 -2.5426977 0.22140984 -0.7462043 -0.59562474 -2.4639432 1.0921291 0.7447783 -3.0372267 1.5392069 -1.8310397 -1.8978088 -1.0861938 -2.5631125 -0.42396146 1.2827175 0.49683237 2.5184877 -1.5225393 -2.7171497 -0.40109947 -3.599357 -0.15140666 2.815833 1.6700263 1.368016 -0.983561 4.257965 1.2509791 2.9449825 -1.2238672 -1.3933066 -0.7631314 -1.4616235 -2.9902823 0.16077197 0.47798696 0.5884615 -1.0995756 2.8855557 3.0778937 -0.35405123 2.3806057 2.1822329 1.6929728 -0.33643267 0.69698143 -1.3907384 -1.2797691 -0.44875532 -0.18838929 -2.1613185 0.58378553 2.5796847 -1.0445487 0.10109076 0.61636394 0.50837725 2.37366 0.61911 0.14812216 2.28942 -2.2201793 0.84776235 -1.0281703 -1.0733614 -3.3885667 1.5070648 0.7922859 2.87215 -2.2365277 -2.859523 -1.4054794 1.984262 1.7480217 -1.3284196 0.37785932 1.7515805 2.7317748 0.015072789 -0.16409653 1.9550766 1.2660758 1.9819485 -1.1399075 0.48348978 1.6362435 -0.083845094 0.7457899 -1.1703694 1.0626061 -0.5354762 -2.2978861 -2.199185 -2.1578307 0.38382614 0.1595798 -3.4450347 1.2003201 2.5567355 -1.944895 -0.8675111 -3.1872544 1.2094047 1.3567191 0.86213475 0.7453342 0.037023164 0.5182345 1.1142046 3.6566048 -0.38217843 -1.8436701 -1.0700724 1.2505343 -4.895861 3.8341653 2.3975117 0.49316427 2.3905742 2.9781551 -0.6697019 -2.2136178 2.5184567 2.0570362 0.3114316 0.9336303 1.0082438 5.6522202 1.732713 -1.8129714 -0.1017914 -0.46995574 2.0175529 3.4552605 -4.199906 -0.32020977 2.9688017 -2.5002606 1.5807672 1.0862318 1.3490598 -4.1050215 -0.27622515 -0.68798923 1.4580611 3.278236 2.7338753 4.9373846 -1.564333 -5.337393 0.7879475 -1.2681013 -2.5561996 2.0548418 -2.3164463 3.2671692 3.099885 -4.280042 2.852564 2.0292497 2.861526 0.28848004 1.0857186 0.37131014 -0.6562878 4.8074737 2.9050548 -2.3721862 -4.129267 2.4829438 -0.090083994 -1.8479227 0.5427679 2.3157141 0.037729174 -3.308131 1.6573802 1.3096993 2.8514366 2.4581647 4.5281 0.31683177 -0.8870591 -2.3468616 -0.37343055 2.3086958 2.0823236 1.2536776 0.6935947 -3.6296098 -0.2410584 2.113408 2.7974656 -0.080072775 -1.1158234 0.9048861 2.4304798 1.170152 3.226992 -1.438267 0.0018238053 0.6105733 -2.7465832 0.5536591 -0.37150556 -2.858878 -0.90199494 2.9289289 0.1285808 0.40879694 2.8968499 -1.9769 2.0827672 -4.484163 0.61626536 -0.34012693 1.4389503 -2.7996485 0.9115898 1.5569849 1.5879514 -2.8223412 -2.3706427 1.5233809 1.3642195 3.378432 -0.34316018 -1.3865659 0.53119665 1.3612661 0.9514919 -0.39429063 -0.75722766 -0.18917176 -1.9981207 -0.34467033 0.8986083 -2.3590286 1.4430217 2.4218402 0.5220117 -0.59462917 -0.34167206 1.0326867 0.118386075 2.0718744 -2.5889347 0.21757215 -1.6734953 1.3105 -2.7110155 0.45654252 -0.6181465 2.024501 0.41520524 -0.52526927 -0.37585697 2.3388062 -1.0809814 -1.5018609 -0.029079199 3.0976024 2.3120015 2.1279619 0.66534346 -0.37506467 -1.2485166 -0.31671545 -0.5611105 -2.8204434 0.46757293 -2.090219 -0.3106347 3.1059105 0.2286988 1.339675 -1.2560129 2.4494991 -0.3541994 4.405606 0.22314364 2.7690244 -1.874046 0.68270844 -3.471918 0.53304124 -0.67624784 2.0325096 2.4439137	Methyl 5-aminolevulinate hydrochloride is the hydrochloride salt of methyl 5-aminolevulinate. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has a role as an antineoplastic agent, a photosensitizing agent, a prodrug and a dermatologic drug. It contains a methyl 5-aminolevulinate.
91972212	13.290002 27.357937 9.072546 -17.302368 7.132106 -29.25528 -11.4128 20.620762 -8.291559 22.109665 32.06856 -23.655502 3.7828186 5.7876954 6.0132265 -16.155191 7.780666 10.620947 -44.7166 11.335235 -23.719994 -19.328444 -16.317432 -33.44457 -22.250587 19.237234 5.6934834 32.40537 -16.55889 -21.973671 0.009579581 -10.806949 -1.9873141 21.384537 35.353073 18.557262 -0.6272651 37.36912 -2.5727608 15.122904 -11.949657 -18.546326 -6.21758 -10.1345415 -30.84812 3.923885 5.5625257 3.3300812 -7.528078 14.632697 34.40547 7.5031734 24.79918 19.437092 23.391438 -17.70148 2.0689428 -2.3816638 -7.191449 -17.419115 4.5822225 -28.163383 6.903028 32.75575 6.5986032 0.4329135 7.404235 -0.003979787 11.6250925 -10.919511 4.0092893 1.4926078 -24.252722 13.449472 -3.960309 6.850329 -19.752651 19.075443 11.127294 8.055399 -16.73485 -10.397616 2.4511719 22.632008 5.7252746 -2.5811896 13.431133 9.543387 33.157658 -21.253057 0.4586771 7.9776034 19.232515 -2.3080537 -9.458119 -2.6116145 14.4630995 -0.8925337 11.826722 14.655493 17.164047 14.057374 -18.228765 -1.8790711 -17.554146 7.396076 2.8107064 0.5063105 16.553265 34.329407 -25.367325 2.901695 -27.302546 -8.195746 14.765019 2.1209822 -11.850439 9.532855 24.724703 28.218105 41.56009 0.56876874 -25.01284 0.33722618 23.506807 -51.49452 39.594208 35.100212 -5.3000526 34.66931 30.105885 -14.841946 -21.899363 21.983654 35.203682 -5.0645895 16.011883 1.5156087 43.502117 17.321398 -8.348324 -4.626411 8.308759 23.056267 41.069397 -45.880245 -11.837344 43.10612 -34.7322 1.8237906 16.018875 -0.80375063 -34.46925 5.2872157 -12.71133 9.622803 19.754404 34.848667 44.869354 -12.794406 -28.54825 10.309085 -24.936152 -20.278303 24.584328 -7.9490194 29.366879 28.625341 -23.071213 10.176448 9.700241 23.713953 8.046526 -3.2912216 -0.019888729 -4.8157406 42.354134 13.727818 -15.390179 -19.689354 2.3749444 4.011709 -12.83549 -3.041324 23.474195 6.118347 -7.5141463 -4.844471 12.080018 13.292308 16.20471 31.269165 -0.3710014 -4.793211 -5.401902 11.423792 7.7718554 5.9427905 7.451867 2.7100508 -14.222669 -9.414105 15.308182 17.680912 8.156706 -8.317852 3.8938982 -7.899123 15.13631 9.441417 -5.7712717 4.9013863 12.0181675 -13.370115 2.8412917 4.6818485 -7.4765873 -0.958291 24.547941 -7.8268266 -9.143972 5.830181 -18.245258 12.518968 -44.807 -3.2097492 -15.383322 -3.8781078 -8.414284 9.582292 2.7905593 15.398192 -10.398816 -14.429763 4.4218254 2.3279517 36.081047 -7.0576015 -11.876925 -8.557074 3.7987146 -5.0232615 3.1698627 -11.166373 13.723368 8.019533 3.4933176 -7.6327386 -9.847801 18.36414 25.706348 7.303956 4.065435 3.3225913 3.035842 0.27515596 17.917828 -27.359661 -19.58318 -13.508435 4.5496836 -15.91892 -6.631238 -10.713608 13.445502 -2.764309 12.21157 -6.540018 23.48219 -10.220188 -10.254743 1.1810286 13.999653 3.2691147 17.812685 26.147135 -4.5640917 -14.23108 14.808851 -5.428811 -7.982373 -2.1232593 -15.959814 -0.14597476 26.08102 3.8104362 2.3946867 -12.849764 18.229677 7.8815928 25.592726 4.623297 21.916765 -5.6295943 11.943856 -20.851507 4.943429 9.525005 8.873575 12.332203	(20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA.
5287441	1.6070118 5.2094254 -4.9065723 -1.6614573 -1.0076957 -6.810789 -3.4596417 -0.34969592 -3.7222767 2.8035052 1.4338427 -3.6623852 0.38643995 4.4180775 1.2209738 -1.359546 2.9628453 2.7888126 -3.5590534 5.929935 -1.8695126 -1.8899713 -1.9978808 -2.9842734 -2.0119321 0.73901546 -1.3134785 1.5549273 -0.85130763 -3.3279428 -0.058548793 2.3619995 2.0932894 6.3607683 3.7700558 1.006095 -1.225853 -1.0851524 -1.3912728 -0.49102104 -3.0806477 3.1742833 3.4899023 1.3169699 -2.4687858 0.3011124 5.3539443 -2.7912874 0.0036750585 -0.37555122 2.578998 -0.21556957 2.542243 1.2270952 -2.1422577 2.5335228 -1.0025889 -0.9450923 -3.7690828 -1.5222094 1.1982402 -2.8511076 -0.27228367 5.7094064 -4.761479 0.049307212 -0.75728136 3.5142896 -4.0170007 0.4102883 -0.2779924 5.5778284 -6.0105977 -4.6051207 -0.28152058 -6.1422725 -7.661879 4.832705 6.0601606 5.998177 1.1456506 -4.1117043 0.23391688 5.6760926 0.60654616 -0.35905212 3.0788574 -0.65436053 8.551443 -4.074194 -3.1848335 -4.7733164 -2.788506 3.415719 -3.083434 4.878117 -0.7409315 -1.0120339 -3.2331648 -0.8185962 3.133748 -10.129877 -5.9660516 -2.286368 6.7594934 0.2528224 -2.7084527 -3.5784872 -2.5863862 4.4589005 -1.1469816 -2.4645345 -4.645542 -3.6135628 6.7813454 -5.2403603 3.7612045 1.9580076 0.8741168 5.6699367 2.0641832 -2.8647363 -4.120351 0.8729547 8.611049 -8.510765 9.338854 3.8097813 -0.7877772 3.6528046 2.3827603 0.9912914 -8.919209 3.660033 10.6881 1.1152631 1.2555474 -2.2848368 2.8657072 5.1252146 -3.638167 0.6985339 1.0309917 2.5346382 9.053751 -3.6176343 -4.638629 6.5090714 -6.4943776 2.8428047 5.652291 -3.0438573 -6.686995 0.943002 -2.2724154 -2.8914404 5.4235744 1.7554235 2.642616 -8.961262 -2.969966 -0.9894365 -8.971165 0.5055877 0.06145245 -4.0274982 13.759497 4.957623 -0.5266354 -4.16193 -2.2068236 0.48902225 7.8871026 0.9910706 1.6206046 -2.8172233 4.5570016 5.9207897 -5.3743367 2.2388406 3.6997273 -0.7303169 -6.185925 -3.2575068 4.196034 -2.28699 -2.9932687 2.1419187 -1.1213043 -0.6961156 11.121706 0.22420166 2.6577604 -2.4853327 -3.743184 -0.90928024 3.8328686 0.41512766 -0.33753794 -0.36359423 4.4678564 -7.0887527 2.571873 2.925519 0.81414574 1.6951406 2.0995884 -2.0424552 2.28766 2.72125 4.0928397 4.6150827 2.621045 3.3725734 6.022112 5.1362925 -1.6058617 -0.8800582 -2.351003 -2.45686 5.348059 -8.128185 -2.269582 -3.228164 -6.7056813 -2.8114638 1.8514001 -2.3218968 -1.8409002 -1.4404522 2.3117313 3.8443522 1.9276903 -1.4012406 0.30438852 2.2533689 -1.9161642 1.038212 -0.4201989 -1.8814036 1.2681483 -7.0645595 -4.8558125 1.2707034 -1.9978806 -3.200295 2.4798393 0.21025163 -3.218597 0.9768473 5.382138 6.776169 -1.1458318 0.45626265 -1.450786 3.619626 5.398467 -4.577978 1.0959712 -5.9295225 -3.328292 -3.5768049 -7.278922 1.5739391 -4.6571426 -3.1554875 1.048696 3.279601 5.083369 4.684664 -0.78452015 0.63106954 1.5248516 7.2089887 6.7788725 -3.9237187 1.4654199 1.5303155 -4.629015 -2.8039963 -4.508304 -4.2581654 -1.4948261 4.1779103 1.7930009 -4.415503 1.9316533 1.0630841 3.5539546 -0.42736945 4.5437145 -4.526121 6.461752 -1.1516426 -0.3630628 -9.035507 0.8907269 0.6731902 4.406971 1.7527385	Pyochelin I is a pyochelin that has R-stereochemistry at the thioaminal centre; the diastereoisomer with S-stereochemistry at this centre is pyochelin II. Pseudomonas aeruginosa produces a mixture of pyochelin I (major) and pyochelin II (minor) via condensation of salicylic acid and two molecules of cysteine. The enantiomeric compounds, enant-pyochelin I and II, are produced by Pseudomonas fluorescens.
71581021	10.688604 21.466839 8.101013 -15.235432 10.011255 -26.806175 -6.1931324 22.79589 -0.73830485 16.00374 21.251669 -22.280943 -0.8802967 2.3892088 2.8519402 -15.2753725 1.3709294 6.410085 -37.998867 8.8727455 -26.700516 -20.708992 -17.34804 -31.05389 -18.078028 17.808018 4.0582376 24.583426 -14.637444 -19.167057 0.31531367 -7.734706 1.9888271 20.721983 24.405413 13.816268 -3.3139572 35.2271 -3.3438857 13.634938 -16.425304 -12.513302 -3.9841213 -9.622322 -27.665716 0.31923604 4.250356 3.2077796 -4.5155287 13.976168 29.314295 3.1070316 19.711834 16.449707 23.324266 -14.940661 5.0012236 -4.473492 -7.547389 -14.382574 3.0636187 -23.919779 8.981835 26.354656 6.3102784 -0.68463767 5.0308666 -0.17386049 8.168446 -0.8691076 -0.7287353 3.2036374 -22.56486 14.725745 -3.9968095 2.5340579 -17.198133 12.75278 6.6861877 6.1637115 -16.109743 -13.016154 -0.70307064 14.575926 4.7838373 -2.0786185 16.835558 11.832398 28.175104 -14.89134 -0.5857359 8.46827 12.909545 0.7345003 -6.3859806 -1.6888176 16.288046 -2.1073186 12.451016 14.061449 15.6776 14.8649025 -15.272173 -1.0717099 -13.868848 3.9061446 4.2296925 0.2190457 12.92548 31.573286 -22.791296 4.418271 -19.68129 -3.7478828 16.867807 -1.0703688 -3.5031848 3.3441153 20.649952 23.48833 32.42864 2.102692 -33.567013 -1.2525492 15.218015 -38.74103 33.891262 26.217577 1.297772 26.219706 25.735327 -9.8769045 -19.794968 21.80163 30.242579 -1.2879049 14.830435 3.4325447 39.36597 12.273821 -8.948235 -4.1076584 4.7651286 21.370796 38.152676 -37.963745 -10.709038 38.325356 -30.450901 4.254418 18.993496 1.3352759 -27.786612 4.470903 -12.968325 9.599654 23.73795 31.638954 37.71539 -9.629691 -22.856302 5.070059 -26.984388 -19.111572 18.27677 -9.170651 31.070484 22.687618 -22.249752 7.8802648 11.691735 21.228289 8.125643 -6.5709925 -1.3735607 -8.0718355 37.56294 14.178534 -14.418973 -21.574265 3.1089518 1.5020173 -11.288005 -1.9189143 19.531826 6.0855074 -4.995672 -2.348212 10.05931 10.968123 16.201895 26.757938 -2.9171355 -3.1260042 -9.19608 5.8394337 1.7464201 5.316481 3.7852755 0.26286244 -18.044182 -12.275424 14.724144 20.707186 4.613382 -6.957915 3.76969 -2.1494482 12.293544 13.076301 -3.4499881 1.3602737 6.944956 -7.964702 -0.7950047 8.537647 -13.544418 5.6215096 22.705982 -4.755821 -6.549864 -1.90518 -14.705664 11.557612 -37.240685 -7.9735856 -9.109749 -1.051937 -7.2272024 7.693929 -3.0494056 14.695891 -12.772913 -11.292811 1.8087673 2.557953 31.233381 -3.5419736 -5.4095473 -1.2552897 6.2338066 -5.2197065 2.8798716 -9.970375 16.050003 3.967732 7.583973 -9.515125 -7.7334046 8.00816 19.7247 5.1698637 4.2839837 2.3534486 -1.22483 4.8519654 10.777893 -28.16349 -13.627084 -9.99885 0.34397614 -14.28937 -2.7265258 -8.722275 13.69234 -4.95645 5.190243 -5.8040967 18.476957 -9.353311 -7.439271 1.261756 15.831049 2.3524513 20.830343 17.643833 -6.0414433 -18.618433 9.62652 -2.38346 -3.4661844 -9.734592 -13.104704 -3.784427 22.95353 -3.3138094 1.6843089 -7.5773916 14.551956 2.2743888 25.944643 4.105055 20.011087 -4.825898 8.657486 -24.38103 4.9256463 7.98509 11.085524 13.835631	Montanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of montanoyl-CoA. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an octacosanoyl-CoA.
53359349	2.3073084 1.9605684 -1.5227844 -3.9290695 -3.7722094 -0.8671212 -3.2283888 0.73615396 -0.2134367 4.477374 3.2094884 -3.7453334 1.4460256 6.2689943 2.343569 -0.9769073 3.6791928 -1.3501399 -4.7552214 0.40119973 -1.0481695 -4.883492 -4.222905 -2.5219076 -3.3413503 -0.0029937774 1.2339286 8.826347 -1.2684277 -3.8992324 0.7245553 -0.9464854 -1.1558652 3.1898127 6.1532264 1.7607515 -0.49257317 2.6274483 -2.4505079 -0.5423138 0.94917536 0.9765087 4.6940618 -2.8670764 -2.494651 -0.9593025 0.8404973 0.06905397 -0.5678579 3.4786317 5.110817 -3.960164 3.223204 2.4352686 1.9739143 0.7456466 0.17605737 0.7748547 -0.7017521 -2.471275 3.808852 -4.220204 -0.78566134 7.759287 -2.649928 -0.0029758513 1.4296699 0.48277822 1.4839704 -0.667665 0.007485673 1.9527862 -5.456965 -0.87878424 0.20887408 -0.39871457 -2.228429 4.419457 3.2050982 1.2779424 -2.50416 0.60643816 0.26712114 4.339444 1.5789161 -2.1962826 2.0311155 -3.5829394 5.7078156 -1.6076717 -0.099922895 0.6653098 1.6118809 0.63823235 -0.6748817 2.6527424 1.5358044 1.5236075 -1.7932606 -1.3607333 0.7968614 -3.3838828 -3.5477293 -0.5957797 0.52825934 2.3134708 -2.1106386 -2.8081799 0.3676837 2.872451 -3.246385 0.99101686 -3.2397854 -0.8571774 1.2064561 -2.49661 -0.37390548 1.0952 3.4289417 5.750894 2.7203631 1.8100305 1.9940815 1.1562963 3.0857558 -7.1872735 4.8779016 3.8627453 -1.5111784 4.102065 3.9946582 0.2019971 -6.54832 1.9506369 4.7650833 0.12793647 -0.16933343 2.2124352 7.7648773 4.8526745 -3.6928267 -0.48150027 -1.7547715 2.8677206 2.4582317 -8.91691 -1.9625753 1.329158 -5.0713816 0.75253177 -3.8481174 -1.2948747 -7.7801046 3.5920258 3.6719403 -2.3313122 2.0681605 4.8189554 4.852509 -3.1169686 -4.415666 1.3455322 -1.6847208 -4.110218 -2.3401334 0.12458349 1.5644592 3.5560367 -4.270916 -0.7435857 1.0952681 5.1954646 -0.5039287 1.4014466 -2.666618 -2.193054 3.0580397 5.828894 -2.098603 -2.021996 -0.014216036 1.8963361 -3.701631 -0.19830239 3.2458897 0.78389585 -4.340349 2.2009747 1.0473994 1.9110976 2.1839237 5.6202145 1.1437665 -3.0991766 1.3562508 -0.15016437 3.397398 -0.21408153 1.7017149 2.865815 1.0959976 0.105667375 2.1602397 4.101654 0.25158638 0.4612062 2.92299 -3.0810661 2.4745493 2.268583 -0.80553687 0.9913329 -1.9913297 -3.8402324 1.283091 0.6801504 0.77784216 0.061699256 1.5922352 -0.45042777 0.97286075 -0.008780986 -2.7045484 0.68693185 -4.2168155 -0.935381 -1.0435929 1.3257608 -0.048186183 2.8928294 0.8543422 2.0034714 0.85361 -4.300349 3.4397078 0.7927332 1.0624585 -1.2388041 -1.225259 -5.2884216 -1.9240962 1.6703606 -0.3503978 -0.70944464 -2.147531 0.25438634 -0.43192753 1.1412352 -2.731622 -0.34086716 0.73592186 1.0103309 0.27836493 0.92719525 0.8564279 0.9674938 2.6854699 -1.7944164 0.029334962 -0.6399776 -2.7186162 -1.7169707 -3.8015118 -0.056826074 -1.7502084 1.6167701 1.9505175 0.7090684 1.8176428 -0.758513 -0.85619146 -1.8685979 -1.4413667 4.4087605 1.507358 -1.3058299 0.29847866 2.8361459 1.4848264 -2.2924213 -7.3661375 2.6057324 -2.4499812 0.90916276 2.452571 -2.4281192 -3.6326969 0.57068926 4.4761 2.9263785 3.5176535 1.4952376 5.6420374 0.47347122 -2.4739044 -6.853593 1.4722637 -0.07988815 -0.076174214 3.281308	Sesquithujene is a sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2S)-6-methylhept-5-en-2-yl group attached at position 5. It has a role as a metabolite.
94255	6.436548 9.134399 -1.5571208 -2.9300604 -3.7080348 -3.6282248 -9.659869 -2.1024723 -2.4248447 2.3666708 7.9566507 -5.4914346 1.6016827 9.176751 0.84345293 1.191353 9.489487 3.4042509 -4.2061377 5.112178 -1.5595541 0.73317283 -4.4741797 -4.0979023 -3.1940713 -2.7560108 -1.4014066 9.903111 -3.9872746 -4.034464 0.65565574 -2.2583551 -1.0099288 5.623447 3.416207 0.30871266 0.51739526 5.2350206 -0.72939914 -0.3131632 -4.6064944 2.0468254 7.295428 -5.4980083 0.3325292 -3.9811296 2.3590302 -2.9686499 -2.2953005 -0.27143735 7.5965047 -3.854434 0.5434745 2.5827575 -3.4201417 2.730106 -1.7197974 0.22424431 -4.7351627 -0.14849749 3.7205806 -3.1082969 -5.115019 10.596565 -0.14191988 -1.4786934 -1.7628455 2.490323 1.1781998 0.6921131 -3.654683 1.2264771 -2.9044926 -1.5066273 3.388609 -2.4490876 -1.9205947 12.2000885 7.2083845 10.090822 0.40752268 -4.9009576 -0.5631764 8.519113 0.7824303 -6.4836617 1.1367109 -3.7254167 11.840854 -4.130846 1.1368102 -1.2667994 -3.4393868 2.5918787 -3.0117548 7.587801 -3.0960846 1.0384066 -5.395722 -0.4429108 -1.4986744 -8.113417 -7.0549245 -1.2820343 3.132496 3.3928175 0.85865504 -11.355598 -3.1389906 7.154112 -1.0333173 -2.1087122 -1.8265467 0.008857444 10.42085 -2.5064235 0.37543273 -0.8641785 3.368252 4.0082216 0.8114047 -0.016115967 -6.7946115 -0.38091138 10.435691 -10.026936 8.239681 2.811736 4.9059515 6.228937 2.5070972 -1.5011964 -11.594091 5.0487847 7.983579 4.2872014 0.93724686 0.40156117 4.1226773 7.3562503 -3.463492 -0.662809 0.44090196 0.45548183 4.151789 -3.2967827 -5.9727306 6.0103087 -1.3877318 3.3772233 0.7265471 0.8292136 -9.300252 0.9810616 0.6479081 -0.0045244694 2.53578 3.3440797 4.787245 -4.1862535 -3.7476792 -1.0453632 -8.532746 -2.2610888 -2.2881918 -3.1283712 11.551351 4.7730823 -6.8518906 -3.0741575 -1.0752143 2.7747624 3.7958035 -0.95120347 0.6411322 -0.74824977 1.1883707 5.1664653 -4.968211 3.013493 1.8722844 0.5556239 -6.1305904 -0.8682984 5.286634 -3.5206962 -7.1107454 6.0971503 -1.3387651 2.8325167 8.350263 1.6018504 2.5720456 -5.1055293 -3.1290693 -0.5071266 7.424642 -2.6744728 1.3288555 2.4636755 3.5428982 -2.863141 2.3911934 4.985765 4.825189 4.5169816 5.609966 -1.2203238 3.3731225 7.6467924 0.04069431 1.8880324 0.26364344 -2.4960413 6.217863 -0.9070814 -1.0678345 -3.2346706 0.09244719 2.2204585 7.940084 -8.671979 -3.2952306 -4.8728194 -6.3512073 -5.5258183 2.7269602 -3.1065242 2.5330555 -0.45759135 3.0743682 4.6121507 3.3688262 -3.0127738 1.6761503 3.7686484 -0.36949483 1.4276835 -1.064722 -3.6365469 0.25971383 -4.910425 -6.2235727 2.0598073 -7.228375 -5.372816 2.4861064 4.512069 -4.150465 0.30799574 5.83587 4.4381285 3.1606584 -3.882249 -1.4990493 4.143667 2.3474104 -4.984473 1.9070483 -6.4331703 -3.7498095 -0.88108176 -7.042822 1.0845114 -6.148417 -3.458754 -2.3672316 -1.3726919 4.371191 1.9375988 2.330144 -2.6652486 -0.46589702 10.860801 7.850418 -5.57174 -0.49514347 2.9907093 -5.2910905 -4.730212 -11.59416 -6.5671043 -8.870124 4.5653925 3.2306523 -3.5515878 0.15272954 -1.4628603 4.1723533 -2.7095728 2.5853906 0.8690338 12.214736 -0.4875462 1.4708179 -6.8512316 1.604356 -4.194164 -0.18234868 7.7813387	(-)-vincadifformine is an aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted at position 3 by a methoxycarbonyl group. A natural product found in several species in the Apocynaceae (dogbane) family, including Alstonia spatulata. It has a role as a plant metabolite and an antiplasmodial drug. It is an Aspidosperma alkaloid, a methyl ester, an organic heteropentacyclic compound, an organonitrogen heterocyclic compound, a tertiary amino compound and a secondary amino compound. It is a conjugate base of a (-)-vincadifformine(1+). It is an enantiomer of a (+)-vincadifformine.
19662	0.2601661 4.8005676 -4.0101857 -2.2716196 -0.14620681 -3.0512326 -5.0109577 2.0068939 -2.6661925 0.28484046 3.2452638 -5.189117 -0.32442498 5.4691925 0.36132205 -1.6072705 2.530634 1.4726019 -6.712828 3.428116 -2.9616168 -1.5079032 -0.32226753 -3.876095 -0.5280897 -0.5855737 -0.7855988 3.2727528 -1.7270101 -3.9685216 -1.7684765 -0.28018904 3.389688 4.326122 0.15402927 4.466331 0.85023355 1.1409408 -0.67850345 1.4495077 -2.4895735 0.58287495 2.028191 -1.3799899 -3.2291265 1.2190171 5.6405177 -3.985181 -1.0721805 -0.97854805 3.8435283 1.4871331 2.6946003 3.402308 -1.8718365 0.9199682 -1.3296314 -3.6922247 -3.3862975 -1.859585 0.41490626 -1.1035419 0.74569386 3.2397757 -2.9553623 1.8646736 0.35869306 2.3753655 -1.539461 1.4708467 2.2056713 2.5313585 -1.3559263 -1.3074362 -1.7612476 -2.473294 -2.0493138 3.6579998 5.883842 4.6625514 0.47577652 -4.806845 0.423205 1.9596852 -0.87480086 -0.48569167 0.20152238 2.2140932 5.914511 -2.408433 -2.175855 -3.4364176 0.2445532 2.035945 -1.3000317 3.4170136 -0.7053607 -1.0029957 -3.4084697 1.5314481 0.434995 -3.7876608 -5.108331 -2.0012105 1.3076278 0.19630429 -0.34812585 -0.8479925 -0.27933568 2.4044006 -1.6367866 -2.406511 -3.9596548 -3.2769191 2.8682358 -2.1995068 2.0267096 2.0588493 -0.62314785 3.924918 1.6420649 -3.1064885 -4.687509 -0.67569077 3.208307 -3.2964098 4.5178385 3.534998 0.26717064 1.4650022 3.1987784 -0.6270777 -5.917072 2.4563103 6.299788 0.70886964 0.7553393 -1.7032244 2.590921 2.853188 -0.80850154 0.028398305 0.7089746 2.2759755 6.794117 -4.232217 -3.056234 4.7937555 -3.4072769 -0.25131112 5.3034506 -2.9006724 -5.251147 0.49552286 -0.9410027 -1.0192343 3.8544471 1.2042297 0.17938495 -4.150073 -1.3017551 -0.1389057 -6.2845364 -1.5623801 1.7969699 -5.102376 9.285673 3.2670348 -1.4302996 -1.2922503 -0.8471878 -0.6622256 6.53738 -1.0158997 2.4495497 -1.7934613 4.3628287 -0.06233932 -3.7731776 0.7337062 4.357526 -0.5906913 -3.767644 -1.7020589 3.2753115 0.7655125 -3.5588562 2.6744967 -0.96113235 -0.75373125 7.8986936 0.27898747 1.1951263 -2.053193 -3.4671686 -0.9589223 1.504032 -1.0880592 -1.1182904 -1.5964507 0.8230653 -5.4580393 0.5436677 1.5450182 0.71208227 1.2645842 0.7921988 -2.2519464 4.351214 0.85579884 -0.2739749 4.965362 3.100628 3.0796452 4.784832 0.5533078 -2.0696006 0.36432108 -1.8074758 -1.0837789 2.1622825 -5.3249545 -3.9900365 -1.928754 -4.628764 -0.44052106 3.9010947 -3.9358883 -0.29351372 -2.7274468 2.4354787 4.373289 0.7074224 -0.6572551 -1.4200511 0.27431822 -0.9523057 1.1507947 -0.13478026 0.7801441 0.89727306 -6.599657 -3.335514 1.4633962 -0.5216553 -1.5496356 3.918158 1.749619 -3.7275875 1.5270367 3.652899 3.4172478 2.0537395 -1.0350155 -3.9976084 -1.255727 3.8273666 -1.3174325 0.6130394 -5.809699 0.82539207 -2.7811286 -3.6104245 3.329491 -3.5056672 -0.6392747 -0.7440331 0.5593537 1.2970693 2.871711 1.4278023 -0.54759175 1.9776235 5.5033154 6.5326633 -2.310583 0.8194133 2.6027482 -3.0204887 -1.2377188 -5.309644 -3.3098414 -2.1794574 2.7773657 1.1699867 -0.00080309063 2.9603863 -0.008434927 1.6948972 -0.95369893 3.0050485 0.4083218 3.9816895 -3.172293 2.560514 -2.3577995 0.5725491 2.8964956 1.7500963 1.1243576	Benazolin is a member of the class of benzothiazoles that is 4-chloro-1,3-benzothiazol-2(3H)-one which is substituted on the nitrogen by a carboxymethyl group and at position 4 by chlorine. A post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a herbicide and a synthetic auxin. It is a member of benzothiazoles, a monocarboxylic acid and an organochlorine pesticide. It is a conjugate acid of a benazolin(1-).
11548	-0.5213505 0.5860867 -0.92649794 -2.3481529 2.4625125 -2.8667865 -1.4884614 0.14536928 -1.781196 0.890298 3.4181643 -4.943725 0.13956985 3.5009177 0.303786 -1.959986 -2.110322 -1.6753124 -8.207126 1.5310051 -0.57571316 -3.479204 -0.09394571 -0.68124044 -1.9136679 1.74722 -1.5744301 4.8516545 -0.8460859 -5.272283 0.8246199 -2.8987877 -1.5458381 1.4609936 3.209294 2.0637054 -2.4247987 5.4283233 1.2874511 2.6012776 -2.5041316 -0.04454586 -3.0792754 -2.1191301 -5.1181464 0.12812363 1.9697392 -1.2632713 1.1976928 0.9364201 2.8412962 -1.6181614 2.8642232 -1.4446173 3.439015 -1.5253094 1.333596 -0.29926008 -1.6211125 -2.8941145 0.045477238 -3.1835895 2.5430877 2.906908 -2.0437758 2.8224902 1.8126148 1.0279336 -0.1888474 -1.3086704 -0.3525337 2.7677155 -4.384029 1.232302 0.009486496 0.8160136 -4.222891 1.1132175 1.2697022 5.258313 -1.6796321 0.47086683 -2.7470527 2.8047357 1.317304 -1.8111782 1.4592307 0.94099534 4.075357 0.19383247 -3.5791306 -0.72095513 1.3857392 0.3320895 -1.6306283 2.087141 1.9600838 1.0287852 0.3585412 0.84021795 2.150712 -1.0500048 -0.089806244 0.12744734 -3.5858557 -0.8656331 -0.47143978 -3.1892967 1.3574625 3.2818637 -3.0104203 -1.3220041 -4.4965205 0.070436776 3.831029 4.0661254 1.5259643 2.1843019 0.08877671 1.3761483 2.8649473 -1.228817 -0.95751864 1.5006651 -0.66429484 -8.515445 6.1024127 6.199075 -0.50051534 2.263783 3.471194 -2.2062972 -2.806228 1.532664 1.4063833 1.8949467 0.3835889 0.9174414 5.6885514 0.9509835 -2.4547858 0.6742507 -0.8593776 -0.42368728 4.9840546 -4.1267195 0.39549825 3.2574344 -3.1418808 -0.25582635 1.7834885 -0.72901 -7.0810823 1.3810269 -1.4408174 2.2196555 0.8270726 2.6891117 4.9767785 -1.8582008 -1.648287 2.8374078 -1.1988436 -3.6024601 2.3925495 -1.9951051 2.4886997 5.0253725 0.12873086 2.0256639 2.5675082 5.289989 1.3259588 3.5453947 0.7336115 -0.27599874 6.269507 1.9433877 -3.5827706 -4.7315345 0.9045282 0.27741176 -2.5161183 -4.8602314 2.5629952 0.5340666 -5.5648246 2.4141657 0.20788775 2.3086877 5.9501953 5.9134707 0.48846373 -2.0702572 -0.16070688 -1.271834 0.64168143 2.710228 1.5784819 1.0166581 -1.7399346 -1.0309659 0.18399265 0.024071217 1.6528112 0.3424732 1.2904646 -0.28991824 2.5240405 1.6810635 -1.1919574 -0.45128483 -1.0857608 -0.64181924 -1.5811752 2.4691617 -0.2516458 2.585963 3.278273 -0.049927637 -0.0460355 1.1399033 -1.7595441 -0.031944655 -3.8315997 -1.1591221 -2.3992248 -0.72121656 -0.64406556 1.4464699 4.5068054 3.1618047 -2.4195645 -2.7113748 3.082711 1.4694458 3.5934846 -0.5817465 -2.261547 -0.57042646 -0.7185958 2.2606978 1.2482443 -0.33214867 0.32527986 -1.0491552 -0.96363926 1.1553578 -0.38797528 -0.48794967 0.24402247 3.0869906 -0.04432115 1.4654233 0.73077136 1.6873714 1.535359 -0.47794235 0.10582673 -1.5487862 2.1142 -1.78071 -0.8992298 -2.0141883 4.406081 2.020193 0.7988978 -0.54747844 1.7190671 0.3021997 -2.2009304 -0.9151917 2.4322476 3.1804197 2.5255952 0.2715541 0.6256064 -0.4295054 -0.14255753 -3.3146272 -0.908057 -1.5505147 -0.83433753 1.5079579 1.2485992 0.8555517 2.6343033 -1.1591312 -0.24678715 -1.5838754 4.056066 1.1939044 2.4203355 -3.764326 1.4272907 -6.1183367 -2.603619 3.3711383 1.1289412 2.3103218	Bethanechol chloride is the chloride salt of bethanechol. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has a role as a muscarinic agonist. It is a carbamate ester, a quaternary ammonium salt and a chloride salt. It contains a bethanechol.
23681107	2.510535 5.3753953 -0.22059362 1.0828931 -0.7886099 -3.917012 2.7480965 4.192531 1.2229989 5.119622 3.8757794 -3.0559716 -1.7722654 2.1352282 -1.6036956 -1.7742094 2.6907728 -0.18437427 -7.8627253 3.935219 -5.8639765 -3.2721527 -5.1623373 -2.3583221 -4.9374037 2.2248242 -0.9032182 3.5498805 -1.7458067 -2.183412 -1.8340541 0.09231329 3.2590625 3.5419242 4.8097396 1.0871699 1.6483382 4.3993425 -0.5386431 3.26414 -3.7279215 -1.5834311 -2.703009 -1.5476924 -4.9172597 2.851349 3.9718442 -2.212192 -2.5208607 -1.6978136 4.6544366 -0.44796842 4.358597 2.3192494 5.2436867 1.0595255 0.8006895 -0.2874897 -4.016903 -4.4028573 3.1861959 -3.4563987 4.568286 5.6894665 -0.12371987 1.4145913 0.94431466 2.336395 1.3289365 0.60721374 0.86894745 1.9496418 -8.001992 2.463288 0.9328034 -0.23543826 -2.4092584 1.8420157 3.1231956 1.6110371 -1.1591432 -2.6415825 -2.2395496 1.7196355 -1.7382066 -2.7531037 5.4899716 4.2572985 5.6715803 0.7074873 -1.4321828 -1.5212982 -0.2873363 -0.73547757 -4.220554 1.9622257 6.1736374 -1.5824791 3.8025625 2.4642818 6.0605335 3.0552645 -4.5903063 -0.6701139 -2.631724 -2.2687495 0.89683115 4.0007806 4.394599 4.808426 -5.7874765 -0.029277295 0.3238728 -0.9634562 3.815513 0.04334089 -1.797964 -3.335005 1.5496825 1.9641111 5.025999 -0.108059436 -9.943106 0.56192577 -1.4703783 -3.4793785 5.4960327 5.1111073 -1.0361751 5.5949545 3.1938734 0.44508624 -3.8637216 2.661332 6.4459515 -0.8127442 6.57418 0.49331886 6.555527 0.8274355 -1.7582793 0.7772641 1.1022372 3.9125683 6.9910493 -6.1007957 -3.5959594 8.674896 -5.113562 2.4436126 5.4214835 -0.911291 -6.8770432 0.78157645 -2.4516175 4.3159537 6.9596314 5.693558 4.0645857 0.53108346 -1.1425718 1.5998892 -7.7534585 -1.10067 1.2170577 -4.175393 8.604479 2.9097548 -4.063316 -0.5265678 2.8533633 3.8551037 3.2661424 -1.1312624 0.41903567 -2.6673338 8.503094 3.5414512 0.76939654 -1.3934734 -0.08231728 -1.0759652 -2.8227425 -2.8012168 3.1456947 1.4751742 0.60664123 -0.15702102 3.6722205 -0.64087486 4.6960874 7.0820794 1.9785777 -0.91194993 -2.1346605 4.797425 3.6923287 -0.643638 -1.8525487 0.33237824 -4.765496 -4.1731563 5.6613946 4.9140906 2.1248217 1.0419008 -0.1244418 0.8888901 4.1485286 5.7242613 -0.23896474 2.8470664 -0.32470614 -0.29321975 0.533744 0.7637763 -2.8878825 3.260957 5.6251726 1.0829438 -1.8406342 -4.9292436 -0.548982 4.679123 -5.450414 -6.223141 -2.780713 -0.6739038 0.55892026 -0.5914321 1.670714 5.1814847 -0.8939604 3.563858 -1.0542527 0.50324893 4.236165 -1.1224236 -1.1011124 -1.1540782 1.9599943 -2.0457027 -2.7875235 -0.11822045 4.402942 -0.7471483 -0.40960664 -0.07747265 -1.4876987 -1.1109214 2.842865 2.15403 2.3844879 4.656169 -0.083279565 1.3318396 0.02245991 -7.0177636 0.42647564 1.9871569 0.7407907 0.04921046 1.2209568 -1.106041 4.1163936 -2.5704865 3.5216858 -2.4452078 3.0950742 -1.168304 0.12557457 3.3540375 4.6655025 -2.3225274 6.9351172 2.7889414 -0.35771435 -4.115652 -1.636853 0.6599047 0.70167226 -6.1349034 -7.100223 -1.1797884 5.1786976 -6.4005346 0.11868664 -1.8204035 0.18795669 0.9808331 5.240614 -4.547821 5.411379 -4.05444 0.063495204 -5.677099 -2.8080277 5.4825754 6.062163 1.1056371	Alendronate sodium trihydrate is a hydride that is the trihydrate of alendronate sodium It has a role as a bone density conservation agent and an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor. It is an organic sodium salt and a hydrate. It contains an alendronate(1-).
70103	2.1210146 2.059506 -1.6679827 -0.48639286 -1.2148471 1.5110023 -1.8277001 0.22275552 -1.0135015 0.8903125 1.7091514 -1.1461767 0.39636865 3.2928267 -0.26085767 0.019374788 2.159772 0.40247628 -0.62236 1.2729905 -1.0852088 0.15264583 -1.6531903 -0.45014057 -1.1738456 0.3798875 -0.38659504 2.3822014 0.3393676 -0.38640952 0.8710617 0.9159615 0.7944119 2.0916348 2.1725214 0.29966375 0.5634132 -0.02134141 0.46102583 -0.9804831 -1.0969267 0.33015752 1.5864718 -0.7280619 0.033647418 0.007622998 1.5514705 -1.4011002 -0.57762027 0.32153666 0.8879526 -0.80711126 0.16246265 0.76842195 0.0934052 1.3711412 0.31784397 0.28690138 -1.3508519 0.21456084 1.0838867 -0.8411181 -0.5699321 1.095414 -0.12707824 -0.05627667 -0.5838222 1.4656241 -0.1689469 -0.49660107 -0.09189701 0.60987496 -0.63804394 -2.3171515 0.97104365 -0.51351655 -0.17608598 2.4656687 2.9611173 1.1129671 -0.5041716 -1.1476932 0.5006672 2.1817863 0.66584224 -1.0697976 0.30281833 -1.3175664 3.7071934 -2.3902307 -0.4153716 -0.86200684 -0.74831367 0.045987412 -1.1728541 2.3280842 -0.7232533 -0.26574242 -0.5902189 0.26800787 0.43680322 -3.8204098 -1.8463335 -0.62684953 1.5964473 0.27018428 -1.1269631 -0.84899676 -0.7614695 1.461667 -0.8199715 0.47713575 0.16391373 -0.96127725 1.8209156 -1.731601 0.12997946 -0.11791392 1.0388601 1.9760268 0.03677749 0.3880058 -1.1591561 -0.8579563 2.1921206 -1.9476212 2.9370718 0.18862528 0.28385696 2.315793 0.66571486 0.829955 -3.6718931 1.0525426 2.5278673 0.6106488 1.311751 0.2626837 1.6545942 2.5691397 -0.35771334 -0.73772055 -0.5596067 1.8325229 -0.5370449 -0.8384175 -1.8597744 2.2395139 -1.0227252 0.61322486 -1.2513533 -0.097635835 -2.2488348 0.0183348 -0.047921322 -1.9551547 1.1683005 0.40385437 0.35447073 -1.8572087 -0.5310297 -0.13327697 -2.9766555 -0.651117 -1.0067394 -1.3477786 1.4656973 1.0895499 0.35431385 -0.27433413 -1.2391291 -0.82603115 1.1682962 -0.542417 -0.17960995 -0.25993097 -1.3093781 1.1023574 0.12101725 1.2506946 1.0293376 0.31083867 -0.9375348 0.2253607 1.2748227 -0.45795503 -0.46701586 0.8142971 -0.74882436 0.25100267 1.9860575 0.9307241 1.0954367 -1.4297574 -1.0841284 -0.41725647 -0.042192787 -1.2652322 0.21494658 0.3482691 1.8866792 -0.42894742 0.77772784 1.3081477 0.18174222 1.8920211 0.36386627 -0.487539 0.20297337 1.8664469 0.18855119 1.1936246 1.0359871 0.91700184 2.243196 0.27565476 0.6555606 -1.3144896 -1.1698091 0.79451585 1.7014921 -2.5295882 -1.2539085 -0.73117936 -0.8635224 -1.123747 1.5409982 -1.860028 0.2683683 -0.82676005 -1.2587833 0.17793405 1.5600924 -0.8173945 0.8254727 1.3128835 -0.2824206 0.699584 0.9020146 -0.85117793 -0.38125467 -2.130871 -2.3710024 0.67485386 -1.9900124 -0.666959 2.037184 1.314463 -0.8010738 -0.27505073 0.59887487 0.9410233 1.9841644 0.008941859 -0.87326014 0.8269877 1.6261449 -1.5809306 0.48155513 -2.1289778 -1.9735888 0.57917553 -1.560727 1.11984 -3.1465666 -0.853583 -0.5950959 -0.56212056 1.1657497 1.6869338 -0.069742896 0.644836 0.3925502 1.6562657 1.5897882 -2.8202288 -0.17649046 -0.19824895 -1.2461777 -1.3181198 -2.2971199 -1.5467992 -0.90011907 1.0191921 0.4625783 -2.1875513 -0.97857344 -0.59344214 0.93264717 0.073219515 0.29222554 -0.37107626 1.4055452 -0.15654513 -0.05501527 -2.171145 0.69717765 0.16739562 -1.1708455 0.8982143	2-methyl-1-pyrroline is a member of the class of pyrrolines that is 1-pyrroline substituted at position 2 by a methyl group. It is an imine and a pyrroline. It is a conjugate base of a 2-methyl-1-pyrrolinium.
11062802	2.4944265 0.78133255 -0.40257567 -1.3034987 -3.2456481 -0.11771642 -0.37199 -0.5980965 1.9102994 3.565121 5.4769716 -3.1546953 -2.1530597 4.3994956 1.3312138 -0.1727368 7.34053 -1.4057009 -4.6110573 1.5133731 -0.20301682 -6.6707683 -3.5723178 2.15152 -3.0550084 0.81702286 -0.11438536 5.9843483 -0.42206317 -4.624056 1.0869542 0.38248947 -2.273315 3.1438072 4.834363 0.069170974 -1.443381 3.0415294 -3.0136538 -1.2225327 -2.6479332 3.1991153 6.8633213 -2.953022 -1.1404376 0.5299566 -0.48860198 0.03929445 -0.47101495 1.7784116 2.108478 -3.8789523 1.7224255 -0.26223364 0.13438532 5.932482 -1.2162881 4.7536154 -1.1294156 -0.2971617 4.705942 -2.4040182 -1.1992465 8.183542 -2.7704046 -2.9332647 2.1870024 2.7146082 -0.52838343 -1.88719 -4.1241264 -0.6768555 -4.674817 -0.32390147 3.2198799 -1.1463513 1.0437976 4.2133355 2.1353495 2.7078671 -1.0631163 0.071706876 -1.0778964 5.2196817 0.50575125 -3.0208566 1.0756125 -3.3548524 5.041558 -1.9124131 3.055469 -0.34994793 -2.3369038 0.41052142 -0.39911956 4.269815 -0.18940897 2.3686874 -3.1837702 -1.5898855 1.0900046 -5.7180204 -2.2812562 1.0481471 2.8468795 3.5073764 -3.343564 -4.8620777 -2.5949104 4.8977075 -4.357411 3.4061728 1.8557545 -2.0788813 4.315553 -2.692697 -0.10249275 -1.4855345 1.5244459 4.7455893 0.4852441 2.5650263 -1.1069983 0.3313855 4.2322373 -5.1556377 3.587924 0.6742749 -1.1688378 4.591898 -0.19776438 0.15612483 -4.596557 1.0558931 3.8714335 1.7244681 2.0288835 1.9517516 5.0856423 3.9668403 -2.5770478 -0.22123232 -0.468203 0.65804553 -0.18014938 -3.632356 -5.5090656 2.7492669 -1.2760738 -1.2526668 -3.6534138 -0.87777114 -3.2676554 1.0425398 2.630023 -0.7673898 0.8203425 2.2173595 3.1230996 -2.4402509 -1.5829811 0.51160395 -2.5128605 -0.8924144 -5.9893765 1.2036011 5.539409 1.975643 -4.609369 -2.5042143 1.5911267 3.7092671 -0.37266997 0.3339361 -2.3231916 -1.0755424 -0.6307695 3.734803 -0.89645404 0.9515742 -3.3069334 1.887757 -3.946584 0.35213855 1.7896596 0.45642078 -4.2685533 1.9275631 0.9207801 0.69408965 3.7523086 2.4718535 0.64585537 -4.069269 4.251761 0.056650132 3.8070345 -0.44929606 1.2465774 1.5439231 1.8305159 2.8903801 2.0126357 4.0619454 1.5767951 1.8496516 3.3347 0.13237214 2.0286472 2.5810513 -0.0044796094 -0.49708515 -3.2195222 -4.272792 2.2219467 -0.13568872 1.0948294 -0.8702716 -0.31022546 2.4472737 2.3561902 -2.4407644 -1.8954494 -0.61113673 -0.3456952 -3.3975427 -0.6771852 1.2722852 1.1239293 4.080358 0.3493675 1.004235 0.6769105 -1.7711272 0.36741018 1.4091222 0.8906585 -0.4970346 -2.2298777 -6.415638 -1.434087 1.5268209 -2.2356446 1.7740002 -4.105506 -1.6075318 -1.2454512 3.4126647 -1.9233091 -2.858968 0.38619825 -0.01250428 -1.1632391 0.14272343 -0.17905879 3.3294141 1.8646355 -0.758667 1.6582289 0.071837895 -3.9046993 0.8950508 -3.2391775 0.16793796 -1.9505894 -2.5499556 1.533989 -0.6254431 2.752597 -2.3595014 1.4036393 -1.8528639 -1.8602064 5.1278176 2.7405198 -0.63657534 -0.927541 2.052086 -1.7092552 -3.235742 -5.6748066 -1.7815208 -0.49394998 0.9990251 -0.45016533 -2.1927447 -5.618899 0.9177499 5.439036 2.9871285 3.729367 -2.0921097 7.2038555 1.9366245 -3.3129196 -6.228953 1.0570745 -0.80713177 1.6948785 3.1526093	2-methylisoborneol is an bornane monoterpenoid comprising isoborneol carrying a 2-methyl substituent (the 1R,2R,4R-diastereomer). It is a bornane monoterpenoid and a bridged compound.
5356793	2.172832 2.5492473 0.045584857 -2.6488292 -1.9728999 -4.8973775 -2.430089 1.3728983 -2.9519198 2.3673851 5.3825183 -2.7342715 2.9150662 0.20296755 1.2404703 -1.7335967 3.281194 0.61656535 -5.8899446 3.1257699 -0.86618173 -3.393012 -0.2870367 -4.8964825 -2.934442 0.24087337 3.54579 5.678024 -2.3850937 -3.6468122 -1.4388766 -0.559001 -0.25161284 2.9862378 4.9681845 3.5993016 1.4475267 1.5682757 1.8338907 2.252218 -0.22863184 0.77322453 -0.26413304 -0.47650743 -1.713104 2.3109264 -0.4122578 -0.5327779 -1.4044724 -0.2960872 2.5257056 1.8338058 -0.7313318 1.7844731 -0.16027768 0.13800552 -1.887951 2.1551285 1.399087 -1.7611232 1.037047 -0.6484462 0.04887137 2.5302637 -1.9579465 1.1495066 1.8032597 1.5291888 2.9143112 -3.0545874 4.0948834 1.130667 -3.6109483 -0.738964 -1.7902348 -1.1872019 -4.8539286 2.713181 2.1518059 3.8493247 -2.0155015 -1.411525 -0.7930731 4.075918 0.85279906 -1.8746514 -5.3081675 -0.47116852 2.1875334 -0.37472707 0.708197 0.023600444 2.0810194 1.9844785 -1.086833 -0.013887674 -0.4132372 -2.1527162 -2.7723215 0.26227006 1.8396788 -1.2804894 -2.5424604 -1.5883757 -0.70837843 1.7686961 -1.7012016 -0.09769103 0.8606471 0.8574158 -0.26919398 -0.892121 -4.046039 -3.350318 1.1607047 -1.319959 -2.3407273 4.867819 1.5446259 3.9152603 3.1870651 -1.4846718 2.7452805 -1.0539294 2.1546595 -3.9018953 3.7479782 3.4165132 -2.68876 1.4363121 0.6331897 -1.2172945 -4.064489 2.133497 3.0864143 -0.66037303 0.37195244 -1.139667 5.874967 2.7402356 0.7293295 0.4589483 0.5606449 1.5616877 3.314903 -6.641829 -3.2959316 2.8314567 -0.77273023 -0.90997314 -1.3419042 -0.9577603 -2.124155 1.1411653 2.4480345 -0.7630062 0.36197722 2.0810392 4.5031514 -1.555597 -4.453872 2.359953 1.615764 -1.3221508 2.0066566 -1.233654 3.4921386 4.9549885 -1.7421763 -0.110276066 -0.51424783 4.466778 0.35289675 1.9478167 -1.5212334 1.3450601 4.6637425 1.5325446 -1.4617884 -0.8559737 2.4443629 -2.4243112 -5.07502 -0.49245214 1.5817086 1.1121005 -3.6681867 -0.36136496 -1.0435811 0.5293213 3.3638237 3.0949733 2.6168516 -0.9892829 1.5954372 2.7997594 5.4726696 -0.725295 2.2722826 0.5334891 -0.30036706 1.2636845 0.31128085 1.1208143 -1.1018622 -1.6375299 2.3715196 -2.477769 2.4988468 -1.1923964 -0.27195105 1.9417148 2.6380038 -1.7591377 4.0636787 -1.5388957 -0.36054093 -3.3091583 2.0626833 -0.36696404 -0.15065865 4.300618 -4.0070753 2.1030421 -2.6631978 2.5784063 -2.6158671 2.1262345 0.07877463 1.9206574 1.2091672 2.350483 -0.48856646 -0.70071024 -0.5756491 -1.9794126 0.12609056 -2.267675 -3.8347073 -3.2311819 -1.7831538 -0.31603265 -1.0742282 -0.7360225 -0.17710906 0.9002197 -1.5013506 0.48408395 -2.0249608 1.0988339 2.934376 1.4706258 -0.68780553 0.6595718 -0.40896875 -1.9392229 3.798941 -0.7555789 -1.1707428 -2.4008627 0.7179016 -3.1294346 -1.3879863 -1.5380386 -1.64375 1.8534237 5.5127788 -0.3348705 1.3896629 -1.5889761 -1.2461754 -0.61880493 1.7211701 2.584674 -0.8368147 2.9349911 -1.0581186 1.0142006 -0.49433872 -0.80517477 -4.3456354 3.878055 -0.136388 0.50846386 -0.099769816 0.99655426 1.037396 -0.3087306 1.5910732 2.2499404 2.5495958 -0.94529796 -0.051136985 -0.65631413 -1.0167086 -0.9072775 -0.3373616 0.47523463 3.3210032 2.2210364	Muconic acid is a hexadienedioic acid with unsaturation at positions 2 and 4. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5-carboxypenta-2,4-dienoate.
44602457	-6.442755 12.904213 4.2985144 -19.297777 -1.8785574 -34.567368 4.5364213 7.7031813 3.6011918 4.351379 9.107775 -17.185535 -4.7562118 -5.8025675 -0.42896622 -10.943887 1.3003622 -11.086917 -34.588627 19.202608 -21.69651 -27.416834 -15.108668 -21.005772 -13.638709 5.580196 15.016733 13.823772 -7.2183022 -20.840923 4.391685 -11.8639345 3.2551823 23.69793 20.772705 13.39845 -6.4298053 20.501373 2.6010015 19.94753 -13.166847 3.998447 -6.572781 -2.2128847 -23.05284 -2.4389892 -0.17045355 12.26495 -7.1400137 31.953384 20.008326 3.3832057 11.009238 11.397905 26.86159 -2.9428189 6.032049 14.554455 -2.8620105 -8.026614 3.7260487 -14.9473505 17.326422 15.756032 -18.894987 10.884036 17.505465 9.37798 2.1500776 -3.7155924 2.0330057 15.82229 -27.520315 3.979908 -11.138693 -7.433485 -27.556396 6.6148586 2.264851 16.310137 -28.469526 -16.311125 -12.662691 14.921466 16.440401 -13.51588 4.439413 13.651829 21.320122 -1.4508357 -4.6538515 2.461013 -2.1530817 19.223833 -4.1863813 0.61661416 11.870781 -0.092691064 -8.629388 1.8004138 15.195616 4.27594 -20.257975 -8.857966 4.4112186 -4.8319893 -11.786795 -0.1240129 -2.4121864 18.715515 -19.94458 -4.8648167 -11.791167 3.052765 13.567182 -12.640363 0.3103924 18.059887 11.472348 20.155178 14.012117 2.1660514 -17.65297 -6.7447443 15.21877 -31.093796 37.627823 28.035566 -13.588866 13.91489 20.90478 7.1106834 -27.068031 31.505646 29.948278 -1.7308831 -3.2443197 -4.83331 43.679527 11.115226 -9.287984 -6.3151627 5.4280367 17.358713 38.08211 -31.87757 -10.492443 26.121004 -22.849955 0.1538567 10.437577 0.6451951 -18.57698 12.340354 0.23201442 2.857146 30.746313 16.855335 33.729343 -11.48818 -37.048916 0.10915407 -16.293552 -14.011357 9.05062 -16.38668 45.277157 17.24063 -23.722668 1.3972778 2.914844 21.875578 12.22316 2.8039534 -5.599727 -8.946116 38.82486 33.086536 -25.664978 -28.659527 3.8128672 -2.85034 -18.98613 11.277585 12.857413 5.967804 -5.2179275 -2.885873 11.645386 11.9999695 21.545277 18.921251 8.380851 -4.753574 -2.9197166 5.379487 9.720568 8.498453 6.463862 -1.222028 -12.632982 -7.7849135 9.589073 24.491037 0.16881435 -6.1081276 11.439661 7.628015 8.705378 14.666352 4.67415 -5.033234 -4.8042994 -6.3092027 0.6886673 15.364404 -18.610207 -1.4601326 14.964517 -1.8707342 -1.757634 11.306551 -13.781749 16.576496 -23.410868 -4.663401 -15.179178 13.553043 -11.276257 17.339106 0.76968086 8.5117855 -17.589844 -7.500159 5.078415 6.2266936 17.408195 -1.1849064 -17.380657 -2.990748 5.068497 4.732969 0.6192881 -7.2283506 12.475778 -5.534024 -0.4926678 -9.954203 -13.787501 2.77853 20.186148 9.376232 -5.9997773 11.791994 -3.976518 5.671002 16.18009 -17.681631 0.5896149 3.6179185 -1.9641303 -19.015146 -1.6485691 -2.6914258 6.0399203 -0.7060158 13.114791 14.002809 23.187822 -13.318007 -2.228994 -1.255431 9.277141 11.375015 27.31099 8.979767 -5.9337025 -5.3584247 2.289913 3.932988 -13.833996 2.2725954 3.9177353 8.239335 23.476654 -7.247586 -3.2616706 0.34939182 18.070353 -1.0411168 29.349941 -12.229022 27.165697 -11.624355 -1.7082155 -31.130913 -2.3615918 -2.4301827 18.622889 9.480409	Beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-(D-Ala)2 is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-D-Ala-D-Ala via an amide linkage.
92136145	8.18269 19.127594 6.3321548 -8.075577 5.1544223 -24.478773 -4.65621 14.826382 5.227414 12.698295 16.939754 -14.23436 -1.7560279 7.5754004 5.25763 -10.505581 4.5260987 -2.2048163 -29.754597 12.31225 -22.257746 -17.976952 -18.164066 -15.379157 -17.083954 6.264103 4.1532927 16.898138 -8.060825 -15.221257 -0.6984533 -3.1459184 0.76041746 15.724243 19.316149 7.628867 3.4551394 17.167364 -0.35898855 5.1792984 -13.4835 -0.061042547 -3.7492146 -8.072736 -16.339312 0.8153555 8.413192 -0.13070768 -3.5260553 8.013664 22.370737 -1.8181717 12.504342 10.141612 17.705265 -4.8532763 3.5111735 -1.9872894 -9.764845 -11.549563 5.1315784 -11.858135 9.3715 13.268066 -3.3207848 -0.26051718 8.819121 2.3055801 4.4674554 2.4140024 -0.6257552 7.955363 -19.813065 5.6470428 -2.2825184 1.6532707 -18.765486 6.76798 5.699947 6.3093133 -7.9819384 -9.577078 -2.3386967 7.817582 2.839711 -3.595455 12.362198 8.111407 15.87185 -7.669655 -4.046537 -1.0766522 4.3444557 3.110079 -8.074603 2.4260123 14.662367 -0.42114943 4.4286222 2.6474688 8.872317 7.6062007 -10.003202 -1.0884758 -2.2160695 -4.3214746 -0.15669455 -2.3408055 5.915466 20.990171 -18.089674 -6.783088 -11.621598 -2.1791382 15.50298 0.18966341 -2.2308097 0.6484857 13.981764 12.325218 18.35338 -2.941065 -24.5503 -0.33148184 11.513747 -21.968153 28.64634 15.562293 -1.2708192 18.786173 13.370011 0.4368563 -17.947336 18.564417 23.458355 2.1304936 7.785225 -0.12646009 25.843569 14.582329 -0.9535141 -6.4802074 2.5340216 15.670438 25.728977 -21.706656 -3.775979 24.696232 -20.340363 2.6495042 13.158399 1.2954079 -22.8942 1.3967198 -4.111362 3.0850368 17.185343 19.290195 20.75113 -10.559477 -12.591294 2.4563422 -19.712105 -11.427203 7.7029724 -12.541486 26.899254 11.403904 -18.925041 -1.7820885 6.0183454 12.66797 10.3994665 -6.215335 0.34817842 -7.806668 22.632992 11.451865 0.91322905 -7.28586 1.9219953 -0.08758852 -7.0583987 -2.535288 11.1940975 -0.029936701 -3.3007782 -2.1569753 3.5747218 0.31292045 14.000111 12.909439 2.2478397 -3.3018878 -7.041145 3.1993942 3.4992223 -3.8231728 -3.548341 -1.7742723 -8.544924 -10.567055 11.216785 18.251131 1.4727547 4.4535637 3.8518496 -2.2348924 13.655631 14.130079 2.7415652 1.5472267 -0.87245214 4.7521124 -1.0138535 11.593302 -3.9769406 6.9968233 12.0458765 0.4166991 -2.6566467 -9.13313 -8.906669 7.13043 -16.548582 -10.766106 -3.882711 0.44074798 0.4559756 -1.6783073 -1.1823013 13.488197 -5.6177516 -6.6772513 3.5354385 2.1458302 17.499496 -5.1502366 -1.2086478 -4.697919 7.1002803 1.1884468 -0.29237694 -7.034916 12.406992 -1.4510618 2.7837474 -6.0620766 -3.902848 -2.1037564 13.389595 7.6710906 5.7392287 -0.67239815 -3.0585718 8.107115 3.8141057 -17.847843 -3.6733043 -2.7413454 -0.40292972 -6.9007087 -2.791037 -3.0206523 7.2949014 -3.1862009 5.3776093 4.722413 10.007824 -5.953159 1.2893519 4.968486 13.86868 -0.8627373 22.800964 2.88682 0.72714233 -12.546377 0.4367815 3.1512163 2.5719676 -6.8983455 -8.63288 1.9497411 13.940433 -8.577303 -0.6219564 -7.6202545 7.408735 -5.261354 17.80139 1.2726009 14.637478 -8.143532 2.5320568 -17.563463 -4.663405 8.772044 5.1846147 7.513402	(S)-2-methylbutanoyl-CoA(4-) is a 2-methylbutanoyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (S)-2-methylbutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-2-methylbutanoyl-CoA.
3246944	2.6448724 5.7504616 2.633368 -8.233007 1.599448 -5.982035 -3.2414281 6.4704924 -5.2166085 3.6259973 6.0326033 -8.793969 0.23262492 -4.402143 -2.553816 -3.976078 -1.6664765 5.7668214 -10.713163 -0.47647065 -6.2458987 -4.017684 0.28192556 -13.92954 -2.6688695 7.461685 0.7088853 8.17405 -6.341891 -5.8154345 1.7807235 -6.091467 -2.1460347 6.094651 7.250126 6.3477483 -5.903214 15.644346 -2.5693486 7.521896 -3.3277445 -8.761265 -1.0839922 -3.090271 -10.325991 -0.52625364 -3.313388 5.0523586 -0.8860968 8.777439 7.791492 4.4846087 6.146687 5.658289 5.276612 -7.6069155 2.7343533 -0.796868 0.25046217 -3.508852 -2.1848202 -12.422022 2.2253513 13.7352 6.450956 0.36018324 0.112974584 -1.9596694 3.7684443 -0.99311155 -0.7997937 -1.4031681 -4.941097 6.7415147 -2.9883876 0.19619894 -1.6534022 7.0162673 1.5066519 2.146693 -8.035819 -2.285478 0.67145485 7.233463 3.121879 -0.726499 5.075092 5.007112 14.408856 -6.384119 2.8854337 6.544003 5.1643405 -1.1249951 1.463893 -0.6154951 1.9994377 -0.24493486 5.894373 7.9476867 6.4290004 4.691839 -5.806406 -1.5277131 -9.55823 5.0218143 1.2950585 2.7086184 3.3820977 9.508498 -4.5620837 5.375668 -8.6169405 -2.0113897 2.2944725 -1.0972598 -2.5433435 4.668025 6.521974 9.633896 12.089486 4.5341644 -8.860227 -1.340428 3.8676543 -15.025391 7.553465 11.736162 1.5574598 6.788995 12.163161 -6.8645964 -4.6170645 5.388579 8.566382 -2.234078 4.3598957 3.8668556 15.444429 -0.44855294 -8.7030525 1.0266488 -0.10224889 5.4502287 13.394478 -17.102427 -5.4844995 12.292667 -9.013669 2.4985845 4.37414 0.42811358 -7.7413464 3.2737026 -6.0000634 4.581896 7.9448705 12.343878 16.84384 -1.0536044 -11.45094 1.7793316 -6.578274 -8.3508625 8.601546 1.3416358 8.576681 9.541829 -5.650565 8.854247 5.2919383 10.013248 -1.1917706 0.35043326 -3.3819637 -0.53000265 15.708988 6.849326 -13.894101 -14.6097555 0.9572821 1.0494592 -6.2835197 2.139651 7.8846493 4.8356085 -1.6494653 1.5000731 6.0113373 9.769153 2.7185936 14.147696 -3.4075885 0.13498795 -0.57937825 1.2619541 1.634927 8.139701 5.304425 1.9216876 -7.529834 -1.3819977 3.9641654 4.9123583 2.4118865 -8.76288 0.463005 0.46028185 -0.27693412 1.8455162 -4.0871625 -1.1185795 5.714217 -9.82653 -0.54248846 -0.4081244 -8.159581 -2.063204 10.570454 -4.460547 -3.636268 6.586158 -5.366419 6.4212775 -20.467031 2.0005705 -5.514031 1.8890775 -7.342643 8.00991 0.6774334 2.735892 -6.0183253 -5.8891234 1.1996449 0.53985167 13.01382 0.90185094 -5.946414 0.6287067 -0.7240957 -3.5805762 4.295408 -3.2683325 5.4404507 3.8678405 2.215886 -2.7196643 -4.019774 8.333158 6.8795314 -0.58106446 -1.6748607 1.6150086 1.6636881 -4.269398 6.573899 -9.167035 -7.3098884 -3.782865 1.710981 -6.96062 0.4204654 -5.1666155 6.5148005 -0.6074517 0.42646548 -7.4349556 8.552009 -4.258876 -5.118346 -3.8982503 0.8491204 2.4957237 2.6263285 13.454853 -5.168356 -6.280049 8.157503 -3.9538083 -5.780367 -1.3960956 -3.2172766 -2.7918642 10.524692 3.6942546 1.9489325 -0.94973975 7.607583 5.941646 9.450682 2.3333666 8.422126 -0.8785186 4.2638946 -9.633946 5.5181856 -1.1957403 5.4094157 6.5610595	1-icosanoylglycerol is a 1-monoglyceride resulting from the formal condensation of the carboxy group of icosanoic acid with one of the primary hydroxy groups of glycerol. It has a role as a plant metabolite. It derives from an icosanoic acid.
126843467	3.646382 7.8410087 0.15175405 -2.429177 -2.300861 -15.165524 -3.3507636 0.43045527 5.85302 6.029982 4.8598604 -6.889225 -4.3755407 12.220495 4.344182 -0.1401507 8.311203 -3.9034972 -16.902529 10.220262 -7.9606714 -11.82781 -8.897758 -5.952671 -8.010653 4.1467495 1.3171899 12.644121 0.7686893 -4.9030814 1.0391495 0.041668326 3.3145735 8.56451 13.529238 -0.71233463 -1.178387 7.011101 -1.0508657 0.01171419 -10.941235 3.7130375 5.44045 -1.692083 -0.114744455 -2.690164 3.8764222 -0.8463368 -2.6862988 12.943917 7.645233 -4.933177 7.117126 0.18064235 8.152321 5.2062426 -4.5734577 5.895277 -4.366132 1.024633 3.0878353 -5.3457303 -3.4565985 7.861041 -4.6884356 -1.847168 2.455349 5.3816795 0.41860104 -5.8469114 -1.3811625 5.5686035 -6.031345 1.0967288 1.856492 -8.338279 -12.874064 12.425087 4.942819 5.950254 -4.8497033 -7.6635494 -2.8498304 4.3580966 3.1558454 -6.476845 5.798234 -1.8502587 11.608172 -5.119142 2.1539443 -4.462387 -4.5938606 3.1151035 -2.554759 0.38226065 3.4275503 1.5396397 -4.2674727 -4.33972 5.20266 -9.379611 -13.175436 -0.52959156 10.72977 4.9756775 -5.50313 -7.3398485 -2.5131876 6.061268 -8.822144 2.4605503 6.307959 -1.5672506 14.022595 -9.964264 0.4004845 1.5443109 8.808627 8.89852 7.0259075 1.9230676 -9.243663 -5.553935 9.932661 -17.142239 13.65931 8.0795965 -9.4304085 7.6104035 2.0309207 2.7882128 -13.172715 7.1658063 17.390146 6.8932214 6.372965 -1.1389575 10.772105 11.610547 -7.0729685 0.18668404 2.6997597 5.3572383 12.659496 -6.3678436 -6.934768 9.062076 -9.008353 3.0179439 5.2670603 0.10731218 -10.478458 1.1149238 1.5426251 2.6603074 13.906574 4.6091084 9.770913 -7.275674 -13.776447 1.4098577 -7.5443697 -2.695468 -2.4269052 -4.673183 20.987331 5.760376 -8.386463 -3.6462264 1.9735906 5.6518383 6.123106 -0.46289873 -1.6635658 -1.7272865 4.6261635 9.135087 -3.1086648 3.6349673 -2.8048313 3.67032 -12.042274 -1.1821357 4.3984785 -3.9818544 -0.90240645 -4.8617883 1.1812853 1.6493748 9.178751 4.752996 3.784418 0.7255123 -1.9832048 4.171034 5.777783 -0.2879582 0.88554347 2.224316 4.632553 -2.9700418 6.6815395 10.370454 5.845165 3.0943267 0.73514223 0.4944174 2.457293 8.414778 0.44629025 0.5210851 -6.4710746 -4.2992554 1.4293071 5.7627993 -1.0909437 -1.9432725 0.28604302 -3.2961352 3.3135226 -9.560763 -4.855179 3.6157224 -2.6508396 -9.826224 -3.676714 -0.15203752 2.2042882 1.5429473 2.0264559 4.3323207 5.378195 0.81644046 -1.6420766 3.0939796 6.082158 1.0576508 -5.1567125 -6.5441904 -4.7295556 -5.688579 -5.8444138 1.8502953 0.8623102 -1.4626832 2.3922553 0.55568886 -2.9669623 -4.766367 3.6794105 5.228645 -3.7701058 5.3365784 2.1378105 8.875239 4.6590557 -12.099228 -1.7009257 1.2988263 -7.484951 -2.0266387 -2.6318839 1.003489 -7.31852 -4.9190474 2.644744 0.3711104 7.526363 1.4531116 -0.09486057 -0.81999975 -0.3011361 8.65884 14.657399 2.8696682 1.5095694 -2.4881167 0.22346139 -1.2233093 -6.683632 -9.045974 -0.9154749 2.1798491 5.291877 -10.768986 -7.594149 -4.5144753 12.021323 4.0916405 2.4071007 -4.146186 16.491037 -0.41286522 0.07957928 -13.717341 0.9378209 -6.0445476 6.2974234 5.5116043	16-epiestriol 16-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 16-epiestriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 16-epiestriol 16-O-(beta-D-glucuronide).
62781	5.192583 2.774029 -1.255867 -1.2726026 -1.178672 2.9346867 -3.5730643 -0.6669165 -2.6417878 2.003297 2.9236214 -2.146906 -0.65391254 3.6020784 -1.1857982 1.4366308 3.2175684 0.5392293 1.8513784 1.753518 -0.4092667 2.1566706 -3.8896997 -0.8195549 -0.9550058 0.5980123 -0.9884251 5.0691605 -0.8447663 -0.026581056 1.8428795 0.17468345 -1.5812194 1.791495 3.0876274 -3.0008113 -0.4175431 0.7514709 0.26858407 -2.4534974 -2.5692675 0.8215453 2.7865262 0.66218364 -0.0023169108 -1.371559 2.2916534 -3.7305233 -0.8663425 -0.8970666 1.2124571 -1.6591564 0.011581883 -1.122216 0.36329138 1.9985821 -0.25670332 2.8942795 -1.25431 0.19704053 2.6546412 -2.4263763 -1.7402782 4.8630104 1.8372452 1.7018211 -1.4968472 -0.3192529 0.32910064 0.0704011 -1.4099439 -0.019795388 -0.052869134 -1.248344 1.8272737 -1.4510901 -1.926615 4.5384636 2.9754183 0.9233466 -1.5139823 -0.43512872 -1.4835136 2.925611 0.50871843 -2.1478744 0.56665504 -1.9089273 8.144771 -2.2349722 -0.20908585 -1.651967 -1.784533 2.2474988 -3.3803048 3.070456 0.09879792 -0.69665384 0.40574783 1.1710141 1.4158322 -4.162864 -3.1418521 0.9354646 -0.8988977 2.442225 -3.2498293 -3.408865 -0.8392668 2.5757296 -1.9360414 2.3547158 1.4708729 0.8331113 1.9119396 -0.73138183 -1.6381578 -0.46534365 1.8116913 1.5973159 -0.14413752 0.58819 -0.06760502 -1.254996 2.6526232 -4.0271444 3.9094512 -0.13332486 0.9283652 4.077031 -0.41955224 -0.26137435 -3.9125717 2.821185 1.8338099 0.8468033 3.1801822 1.1489636 0.3324329 1.4093667 -1.4598503 0.89049524 0.79527473 0.04201685 -0.61873704 -0.7410324 -1.4181752 3.8926172 -0.48386288 1.35018 -2.4819913 -0.8636393 -0.49599725 -0.79740703 0.45248765 -1.119325 -1.3152831 0.7389502 1.8879356 -0.80025065 -1.3071839 0.4652595 -4.593632 -1.7612652 -3.1044803 -1.0303648 2.7917345 2.3057415 -0.3658943 -0.3407897 0.36772 0.76168334 1.4091139 1.9371144 -1.5648674 1.4495463 -1.8254042 2.608029 -2.3195994 1.0770664 -0.6209096 2.813451 -2.059409 -1.4965005 1.2500567 -0.008550823 0.18497632 0.6323875 -1.078408 2.1751733 2.908237 3.1882272 2.982561 -0.676872 -2.2746096 -1.4324068 0.2923169 0.08524494 0.6276016 2.5264993 2.612361 -1.2979587 2.5392783 3.855898 2.2370865 1.6119678 0.6358049 1.4114542 -0.5736826 5.0843306 -1.285773 -2.6665087 -1.1820697 -0.03227769 0.103206515 0.9740648 0.3841038 -3.7625036 -0.035983585 1.5919322 2.7780304 -1.8448163 -0.91721094 -2.476634 -0.212141 -3.81209 0.23551443 -2.1686993 0.04673232 1.6612172 0.59842175 0.30494303 2.238899 -0.2340213 1.8413609 3.864458 -0.2720796 1.1028022 -0.8151921 -0.838042 -1.5321296 -3.3000832 -2.4900346 0.22660893 -4.2249064 0.4650366 3.047824 2.0796442 -1.1637183 -1.1281745 0.06339684 3.1627235 2.3462844 -1.2406106 -0.10800989 2.9556663 2.492147 -2.7407067 0.25003037 -2.4386456 -2.8824656 2.7504354 -0.94590116 -0.54507816 -1.693579 -1.2549583 -2.3915448 -1.561414 3.181888 3.0454018 0.35896206 -1.7565601 1.7804482 3.785171 2.1805506 -4.5145135 -2.6461701 -2.0227861 -2.934551 -3.2166648 -4.4146037 -2.7236145 -4.2899256 -0.05639574 -0.065573126 -1.9187913 0.972404 -3.3524678 -0.050514027 0.24754107 1.333896 0.106609136 2.1152563 0.96678925 1.0268657 -4.633064 -0.6053004 -0.939636 -1.4102578 2.2281399	Mepiquat chloride is a quaternary ammonium salt consisting of equimolar amounts of mepiquat cations and chloride anions. A plant growth regulator, it is used in agriculture to reduce vegetative growth including sprout suppression in garlic, leeks and onions. It has a role as a plant growth retardant and an agrochemical. It is a quaternary ammonium salt and a chloride salt. It contains a mepiquat.
52943439	-0.11358252 6.0415306 -3.2656627 -1.5818788 -0.9550323 -6.6036854 -5.6754613 0.77410424 -1.5300293 1.7674049 6.045568 -5.353911 0.84084964 11.453491 4.576444 -1.0255842 6.097789 0.62934554 -9.6792145 5.140744 -2.0862253 -3.6958659 -0.0984948 -4.2551594 -0.83514214 -0.40411395 -0.340331 9.3406 -1.2633902 -2.328077 0.5748682 -1.3051577 4.068626 4.6403446 1.5677805 3.5832 2.1763332 1.8090336 -0.78972536 -2.8392303 -1.4689803 3.3308342 1.6386359 -6.382386 0.9062617 -5.5885434 7.4148993 -5.3859744 1.6012359 3.718581 6.05778 -1.3696519 3.69153 3.4322982 -1.5223161 2.0828912 -4.2589507 -4.1662602 -4.124498 -0.8169881 -0.65721977 -1.114214 -3.542153 3.7637877 -0.5494711 -1.5788484 0.34572202 3.711626 -0.8425413 2.6154184 1.4823306 1.1519637 -1.2326015 -0.004749015 0.2325406 -3.3575938 -6.156273 9.1141615 6.987621 6.9501424 1.3267723 -3.7798872 1.0147479 0.41668746 -0.672372 -2.6056502 -1.0198934 -6.0648713 8.482427 -3.2082837 -1.8691586 -5.2764144 0.110765144 0.60839623 0.5239617 3.1631036 0.7999938 1.723239 -3.7111783 -0.7258549 -0.92069393 -8.785782 -6.5903463 -2.2773802 4.5048537 2.870152 -0.3147862 -5.6809273 2.4464893 -0.9884739 -2.6707127 -2.62819 -3.6072578 -2.4701273 6.9542236 -4.3180556 2.175245 -1.3137234 1.6700413 5.2150254 3.523742 0.36682922 -3.8331342 -1.8161205 8.529013 -8.475624 5.8787613 2.5804222 -3.1994205 3.162905 3.399395 1.0827258 -8.10014 1.0135369 9.509896 4.6031556 -1.1093769 -2.2385619 1.3136822 8.506547 -3.2356105 -1.327197 -2.3286138 4.5773535 8.196973 -5.543393 -2.0274367 0.8428496 -6.195123 1.9639944 7.477617 -4.1855693 -14.158139 3.4411702 -1.9230908 0.45328853 4.76183 -0.086163394 -0.14322032 -8.704046 -3.783258 1.0461483 -2.3579588 -3.100499 5.3725905 -1.8944141 9.3652315 5.859913 -3.29079 -5.3791237 -1.4814467 0.873358 5.7092013 -1.3653308 1.479995 -2.9048498 2.636159 1.8641307 -3.7458155 2.8661218 4.966466 -0.481584 -7.3844185 -3.3744833 2.7633245 -1.721655 -6.0313387 2.4633415 0.20768005 0.95460385 2.646109 -1.345777 1.1020596 -1.1328355 -5.5404973 -1.3482432 3.992581 -3.1945662 -0.37485504 0.0497213 2.2738616 -7.894906 2.6532607 4.5277786 0.8241264 1.1087933 -1.1152222 -2.629179 5.4855156 2.4757895 -0.9127885 6.107617 0.45163786 -1.9354807 3.2565036 0.82132894 0.059499286 3.1884034 -0.19650534 -2.8414998 3.6410027 -8.528181 -4.628091 -0.7107585 -5.5574503 -2.5680635 6.084107 -2.5806484 1.4653312 -3.7434013 4.6468496 8.206984 3.7196171 -1.7723283 -2.4304218 -0.53278565 -3.4183216 0.122754194 0.74619097 -3.4949276 -0.692147 -6.048449 -5.6656713 -0.4853453 0.02485409 -1.968969 2.7490077 -0.1801751 -2.5198598 0.07528742 1.0087094 6.7936616 3.5666742 -0.5229014 -3.0425766 0.095965415 3.887215 -5.244442 0.24497643 -4.510195 -2.4260967 -4.268798 -5.128002 2.8228974 -7.0946846 0.11633173 -1.0837297 0.5537061 0.17164326 4.778238 3.2283833 -3.0257294 2.1970615 8.135108 7.482903 -3.3710809 4.340122 5.446256 1.3225915 -1.0477061 -11.252157 -6.2654405 -6.7366776 7.3124356 5.1182213 -5.123975 2.5573423 -0.5241696 7.624377 0.0194678 0.09251457 0.942407 7.8023715 -1.9315653 1.535287 -5.5161705 2.228092 -1.9068238 0.5711273 5.8403873	(2S)-7-hydroxy-5-methoxy-8-methylflavanone is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 7, a methoxy group at position 5 and a methyl group at position 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a monomethoxyflavanone and a monohydroxyflavanone. It derives from a (2S)-flavanone.
2910	-0.4927675 4.507611 -5.5203037 2.5445356 -0.8971249 -5.815742 -7.02849 0.46394828 -0.12636653 3.176578 3.2153316 -3.3675735 0.19879416 5.5652976 2.938444 0.52104557 3.64606 0.54765725 -11.154855 5.5098844 -7.429414 -4.721473 -0.7443077 -3.0411859 -2.9030342 0.61611944 -2.0098777 4.935432 -3.308509 -4.0310736 -4.291442 -1.5098302 5.067537 9.694846 2.4666824 3.003102 -1.1711435 3.1116812 0.3315054 -2.3619895 -1.8376341 -0.032941453 3.0390356 -2.651846 -1.529036 -2.9919193 7.365636 -4.7730885 -2.7374969 3.405363 5.7706156 -1.6757334 8.055329 2.214055 1.0772932 4.9550877 -6.3271656 -1.1601065 -5.031179 -2.4325724 3.288048 -0.1196662 -1.4895102 6.020672 -4.9171543 0.33041972 1.5745922 7.157906 -0.21780993 0.97298527 1.4055439 6.2269063 -2.9904444 -3.1483803 -0.6733131 -4.3772154 -5.30241 7.7120843 9.824363 10.250294 2.9049184 -3.260435 1.4165038 5.810408 -1.1731542 -3.947964 0.8811659 -0.072856575 10.194045 -2.7583036 0.11275622 -4.1767855 -2.494432 3.2576315 -4.4524403 4.9475303 2.738431 -2.5586019 -5.3716083 0.9736812 -0.61814857 -4.6719193 -9.16488 0.4049738 8.50738 -0.08438389 0.119772255 -4.9372582 -2.0346682 5.1630836 -6.339917 -2.8303235 0.90402853 -2.717131 6.086456 -1.0581605 2.541656 0.52722365 1.6793785 5.9985065 3.0302448 -4.5208187 -9.562401 -5.5921965 8.895858 -7.1283507 11.634806 0.032784805 -0.3868697 6.672096 5.5183115 -2.0192068 -7.0204864 5.725442 9.539511 1.8098013 4.3905225 -3.3778253 0.5543634 7.067882 -1.3137752 -1.0819643 0.59476584 1.9309571 8.947573 -0.43706092 -6.4346747 7.0060654 -5.4491854 -0.42491072 6.3230906 -3.9068763 -7.300016 -1.5886784 -0.5156671 -1.2568531 8.096915 0.47372335 -1.8877149 -4.442476 -0.8099752 -0.4630321 -9.517407 1.87128 1.3188436 -6.3775635 10.384394 5.511404 -7.441591 -5.1396623 -1.5671009 0.2656823 7.003515 -2.6374316 3.1987069 -1.5762285 4.015336 2.631233 -0.15077883 4.767903 1.3961289 4.818895 -3.98924 -4.481706 5.0439925 -0.7492239 -6.248561 3.2499967 2.4482708 -0.37855563 9.563029 3.9509642 1.5159471 -0.8382545 -3.3325098 -1.6136528 5.807226 -0.7066005 -1.0813448 0.30264646 2.5367494 -10.477967 6.26541 5.1621304 3.575772 4.316652 0.5005164 -3.6889527 4.0439 5.0492654 -2.3013716 7.6080527 1.8805962 1.5798793 6.818121 2.3588057 -0.17863877 0.8905542 -5.0217752 -1.9626257 3.416876 -12.698344 -3.914787 -2.8312135 -5.18483 -7.390148 1.8809574 -7.0637827 3.839477 -1.6767795 4.17654 9.961751 4.702578 1.1075894 -1.1484416 2.6218958 1.386325 2.5274599 -0.36079875 -0.77119756 -0.10938495 -8.710092 -4.445506 3.707263 -5.7569757 -4.084039 5.962777 -0.4171302 -5.4665303 -3.5818946 1.8177356 4.5164533 3.604158 0.7497671 -3.5568047 2.8913329 4.015392 -5.225957 1.753094 -3.678569 -1.2131841 -0.791613 -5.0975 2.2731347 -6.98562 -5.338091 -0.27155322 -0.3715607 3.3215938 5.2387457 1.7256606 -2.7212605 -1.1022458 7.3558874 10.213365 -6.7519326 3.0127418 3.1150842 -0.6842413 -4.0832644 -8.41354 -7.867229 -4.7975903 7.2265043 6.691471 -7.063115 -0.7353138 0.74362403 4.9581804 0.6361108 2.3160977 -3.1590652 8.7367325 -3.054792 2.3722827 -4.210526 3.783819 2.0490794 1.1464297 1.992668	Cyclothiazide is 3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted at positions 3, 5 and 6 by a 2-norbornen-5-yl group, chlorine, and a sulfonamide group, respectively. A thiazide diuretic, it has been used in the management of hypertension and oedema. It has a role as a diuretic and an antihypertensive agent.
441556	-2.83922 8.725865 0.6537267 -3.6983733 -1.7622343 -10.970674 -6.2849836 2.1361446 -2.7584631 0.90514916 5.2425675 -6.393049 0.046037145 4.787157 1.9663475 0.16968879 0.13323423 0.6094633 -12.424682 5.5819106 -7.268345 -4.23764 -0.79791176 -6.818844 -2.8013082 0.24431494 0.39328218 6.893773 -3.1516244 -6.910595 -0.38924056 -4.642224 -1.0022795 3.516455 4.545535 5.0174065 -0.15216212 5.263829 -3.4465187 2.6524193 -2.9668236 0.5510254 -0.88510895 -4.2756677 -3.544259 -1.477414 3.8328562 2.4055665 -1.2519372 6.5925245 7.222234 1.6587706 3.5207458 2.3921008 1.3762115 -2.4291816 1.4175915 -0.6441972 -4.235566 -2.0427926 -2.7454543 -4.0446606 3.605753 5.7055745 -3.0464172 1.859518 1.8672466 0.547215 -1.0355222 1.6272466 -0.26116854 6.7973733 -4.0501885 0.5643978 -4.209267 -0.22717762 -6.0531697 4.89089 3.1718476 8.15882 -1.458909 -1.8816991 0.9554232 3.1348732 0.023921847 -4.5123568 5.120914 1.8494068 9.315609 -0.70242804 -1.7829196 -5.532072 -1.2020684 2.1038353 2.1702774 5.093942 -0.8020927 1.7589548 -6.0887017 0.057818398 0.5904173 -1.2775433 -5.3343987 -5.1692886 2.1339438 -3.4936442 -1.8529038 0.036200706 -0.99681556 2.028622 -0.86313057 -8.220761 -6.350369 -1.2733388 6.7045803 -4.2981005 0.08397284 3.5421906 3.1177561 6.1203666 2.9332547 1.5537039 -8.218278 0.014123436 5.4103203 -6.4865866 6.904349 9.054874 -0.56619895 2.563343 7.219509 1.2524282 -8.04145 3.5657663 8.663193 0.96699023 -3.8247 -4.087808 7.68159 4.148655 -5.4738374 -0.9702656 -0.25971287 5.006669 11.751883 -9.748274 -0.5488353 2.8906968 -5.264006 2.9957583 5.0987096 -0.8540844 -13.568636 2.9070156 1.078173 0.3864775 5.822088 3.221455 6.1491656 -6.6975965 -3.6559906 0.96516556 -2.8481762 -6.1557074 3.1216018 -2.7281497 10.693772 1.6802206 -2.452265 1.4733257 -1.4413812 4.269844 4.199266 -2.182796 -0.4341549 -2.0821514 7.76586 6.022683 -6.339851 -7.209408 4.3824563 -1.7690363 -6.30134 1.639377 5.6463857 -0.8094843 -3.6735435 3.369193 1.4330182 2.8937707 7.6072416 3.7254481 0.015193466 -3.263196 -1.5258899 0.4161523 4.9249005 1.4211589 -1.5561103 -1.9070222 0.74904275 -4.3510823 4.455391 2.6352289 2.4126337 0.5513379 -0.19085461 -0.53423953 5.106851 3.0203602 2.364358 2.8109312 0.1930489 0.93279743 2.0884998 3.6791053 -3.6874337 2.3141057 3.0758653 -3.4265244 0.4779328 -3.2844372 -2.4923196 0.22911273 -10.301363 0.12113071 -0.14891647 1.1944289 -1.5990722 1.8898695 2.3667684 6.4349437 -0.057564966 -1.5755181 1.937631 -3.2680752 1.8693876 0.6941938 -2.9620845 -2.4364734 0.727232 -2.900264 -0.10939292 -2.143495 5.226935 -0.74748826 -1.670123 -0.24465723 -3.2749062 4.2410173 4.780703 5.005064 1.7394534 1.7663805 -3.2866127 -1.7746472 3.0937161 -6.2348757 0.38105974 0.56436634 1.2700182 -2.78991 -3.5433037 0.2756334 -2.7286592 1.0631394 1.0118194 0.64137435 4.0549135 -1.7276559 3.3958893 -2.2877476 -3.032426 4.846641 11.9777155 2.8113997 2.1811244 -0.8842627 0.68871415 -1.1546977 -4.0154514 -3.590554 -3.4526668 5.327257 8.1746855 -2.604633 0.648356 0.13889652 6.918284 0.38176402 4.773946 1.0742743 9.870735 -7.9493356 0.3218538 -6.4734364 -2.9029722 0.039933935 3.1670709 4.0744243	Acremoauxin A is an indolyl carboxylate ester obtained by formal condensation of one of the primary hydroxy groups of D-arabinitol with the carboxy group of (2R)-2-(indol-3-yl)propanoic acid. It has a role as a plant metabolite, a fungal metabolite and a plant growth regulator. It is a pentitol derivative and an indolyl carboxylate ester. It derives from a D-arabinitol.
520454	1.8805931 1.1017331 0.51022327 -3.8201232 1.1844304 -1.0523143 -1.5823336 2.3808062 -4.0347238 1.9593153 3.0468445 -6.14034 1.1385921 -0.101395994 -1.1569332 -2.5377154 -1.2001936 0.6891967 -3.896948 -0.5256097 -3.7292333 -1.9040527 0.28729838 -5.6804643 -1.3724487 2.2998443 0.040995706 4.534282 -3.1480088 -3.438761 0.64776784 -2.2527378 -1.7171978 3.2893214 3.671076 2.9208875 -2.3296657 4.7682977 -1.4648671 3.4204574 -0.36742288 -4.2892694 -0.25684664 -1.8801152 -4.84873 -0.030277163 -0.7208108 1.4876794 1.140841 3.5082989 2.5050743 1.1912656 1.9365215 2.8808353 1.335078 -3.038841 1.9611058 -1.381803 0.11860496 -1.6706705 -1.4572908 -6.0464206 2.1371343 7.2676454 2.969132 1.2671313 0.048910186 -1.3604627 1.1509458 -0.6394924 -0.732852 -1.3139747 -3.5430238 1.923113 -1.0010421 0.465149 -0.25718823 3.6882133 0.72603035 0.6375352 -3.008243 0.7726622 0.32439268 4.186273 0.89729804 -0.9617474 2.4845176 0.44286832 6.8618846 -2.3901887 1.2110343 2.9475157 1.7609407 -1.2561885 0.66465026 1.4252344 0.055486158 0.80508405 2.7382262 3.2716286 1.7397603 2.4882894 -1.9685767 0.029141784 -3.844679 3.1766508 0.2834633 1.1865177 -0.041714087 4.7458277 -2.7247996 1.0427002 -4.3727274 -1.2091928 -0.15090065 -0.298454 -0.23836948 2.6687956 3.3315017 4.2919536 5.2360716 2.2177806 -2.4773786 0.15934636 0.7092661 -6.007677 3.6910245 5.143021 0.48734048 2.1726058 6.405994 -2.929498 -3.3997679 2.5341551 2.397661 -0.8798663 1.3494714 2.0810542 6.694226 -0.37882066 -3.62699 0.6560533 -0.80601084 1.9703034 3.9420915 -7.0174084 -2.0690894 3.717376 -3.1377764 1.4498 -0.33441985 -0.39728487 -4.458952 2.8211012 -1.3068146 -0.3386969 2.1389918 4.580978 5.9237022 -0.2382408 -4.0815945 1.0218036 -2.6897252 -4.2176857 2.759426 0.30745643 2.606498 4.1248326 -2.6476493 2.6630335 2.0617535 6.0115957 -1.7054621 1.6287723 -1.9622548 -0.9980085 5.9884777 3.4444728 -6.083237 -7.600032 1.0132753 1.1936564 -1.6545615 1.2297001 4.1595244 2.1739044 -1.0059913 1.0268083 2.29734 4.5378046 0.22584185 6.5466685 -1.9884048 -0.8545469 0.45668215 -0.14036858 0.27091026 2.7481236 2.2138588 1.2711484 -1.7699918 -0.1520254 1.4577947 2.4755635 -0.037522268 -2.6397917 0.47691092 -0.2575696 0.49222237 1.0231308 -2.3695416 -1.0570095 1.6217192 -3.8189588 -0.42915285 0.11754082 -2.3099005 -0.8869765 3.1954274 -1.6891783 -2.203468 2.1432354 -2.6548445 2.1982832 -8.55544 1.1680561 -2.8670247 0.01975067 -2.93915 2.8486118 0.616439 0.5243984 -2.0820544 -2.9692848 1.9837286 0.31093135 4.8261847 -0.27468634 -1.4740983 0.0840693 -1.35325 -0.016183026 2.7410939 -0.64117587 1.6923184 1.6293118 1.1368926 -1.3251674 -2.5166252 2.1960897 2.3165202 -0.38352013 -0.108982 1.2392923 0.723766 -1.7038684 2.4880204 -1.7523764 -2.842202 -1.2742188 1.2777822 -1.3623939 -1.817095 -1.8749789 3.6863656 1.6211131 0.8456314 -2.6964889 3.8990564 -0.59453046 -1.0290443 -3.7118785 0.4970062 0.6950189 1.1854633 2.7774131 -0.7352523 0.010739148 3.7690816 -1.8036783 -3.2399547 -0.07345698 -1.3770669 0.47146738 4.4269423 1.9864863 0.23897304 -1.356036 2.6611545 2.5403078 4.283414 2.416557 3.5390787 -1.8304155 0.46975493 -5.5229673 1.4752911 0.4575132 0.70907986 2.5885432	4-methylundecane is an alkane that is undecane substituted by a methyl group at position 4. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an undecane.
23663941	-0.4484423 5.4712787 -1.609044 -3.0995777 -0.24276315 -7.356008 -4.944933 4.25861 -3.7639105 3.1442633 3.940638 -5.34844 0.53810567 2.9404774 2.045928 -3.805488 2.018994 0.63085943 -7.7284675 2.9718418 -5.231509 -1.7744544 -0.70097303 -6.3820744 1.7492207 -0.36242402 -0.49762344 5.2672615 -1.5764893 -5.9725885 -3.3680665 -3.8068116 3.5116386 2.8936183 -0.118402205 4.409347 3.0640903 3.460743 -0.21050669 4.664074 -4.570982 1.2624077 1.8201966 -3.0850987 -4.150403 -0.17957744 5.920862 -2.841927 -3.30223 1.5812613 7.344114 0.5592349 3.8467352 4.078161 -0.8897811 -1.315133 -1.6077567 -6.549651 -5.0185723 -0.24726345 1.2035285 -0.044010065 0.062634945 -0.023577541 -2.3681014 3.4322727 -0.66654027 1.0038863 -1.2151113 2.7662623 1.1828402 3.3030982 -5.0331907 -0.479501 -2.5160012 -1.2237251 -3.9187334 2.7056437 5.4911675 7.126899 1.9204104 -5.6616645 -0.2757938 0.5675268 -2.6179435 -2.2847147 0.9200281 0.6827946 3.7888598 0.465866 -1.4973862 -4.359551 -0.8194116 2.077812 -1.1002847 1.8765994 1.6648728 -1.3886611 -6.6869826 -1.8415514 -1.2044774 -3.116808 -5.570424 -3.1861022 1.3746275 -0.39901096 1.1660147 -4.1216245 2.7463522 0.5302762 -1.9593521 -3.3956146 -4.4522953 -1.7603489 5.936114 -1.9069244 5.9107404 0.52142054 0.52699685 4.866035 2.813349 -3.6495144 -5.2869124 -1.6387061 5.0338764 -4.511014 4.285087 5.1420135 1.0648081 1.1315949 6.661153 0.439661 -6.7270813 2.3552353 4.7796025 2.2675345 -1.8976383 -5.125046 2.3146086 3.8007627 -1.62892 -0.6758596 -0.5056187 4.0528374 9.575669 -5.466168 -0.79968375 2.2239673 -4.5765877 2.0813742 8.537047 -4.960111 -11.838924 0.18623638 -1.6732833 0.5278808 5.41181 -0.9444704 1.2863935 -5.71867 -2.4683986 -1.1304969 -3.589395 -3.2888732 4.737252 -5.3192587 9.633371 3.9584167 -3.6362455 -2.0160403 -0.7119147 -2.0255733 6.805698 -0.05288899 4.545779 -2.7742147 4.6948023 0.58009154 -3.197437 -2.6791403 9.04238 -0.91751 -4.167884 -2.4160626 3.815544 0.543566 -7.590485 3.0799727 -0.07988972 0.80684084 7.7918353 -0.2869209 -0.38571066 -1.1745307 -8.002356 -0.7927338 3.382811 0.7250825 -1.1678381 -1.9199677 -2.8835993 -9.115091 1.8902175 4.1093464 0.26036873 0.4092934 2.98474 -1.6965021 7.1298366 4.3362784 -2.264642 7.53072 1.9925439 1.8253695 5.6764555 0.032500394 -4.223835 1.9171363 0.73215187 -2.9893866 2.1618958 -6.920968 -6.616307 0.14251076 -8.506716 0.05198104 5.339534 -2.8372684 0.55495715 -3.2128034 2.7189012 8.742676 -0.23561475 -0.48708528 -1.1234626 0.77088886 -0.3477628 -1.2340777 1.7561263 0.04979919 2.084817 -4.292028 -4.158995 1.0920739 -0.9476186 -4.2489285 3.4345725 1.9082607 -4.2703185 2.9181862 3.7096243 5.8800755 2.5135407 0.03809704 -4.2892785 0.8706476 3.8856995 -4.541844 2.0441248 -6.2676277 0.1576398 -3.5326169 -3.1213565 2.485999 -4.732155 -1.1997983 -1.5788882 1.5287722 1.5258784 3.5043802 2.3007705 0.32925004 4.797636 9.20992 8.80484 -4.496015 3.9913785 3.8441727 -2.7838206 -0.48265588 -5.815925 -6.8049707 -5.1420064 3.7085028 3.5522165 -3.847633 5.4022465 -0.68204844 3.0153582 -2.3111756 6.274372 0.49685434 5.7200274 -3.908124 1.0171632 -4.4294963 1.1036252 1.8954517 3.0470703 3.4985166	Amfenac sodium hydrate is a hydrate that is the monohydrate of the sodium salt of amfenac. It has a role as an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It contains a sodium (2-amino-3-benzoylphenyl)acetate.
11966314	0.05089847 1.2530487 1.2633282 -2.6247563 -2.1630268 -3.4030728 -0.032599464 0.809171 -0.35784778 1.048624 1.5933049 -2.343597 -0.6624764 -0.62172407 -1.0095785 -0.93144846 -0.9018133 -0.7825632 -2.2513723 1.1066706 -3.078279 -2.4932075 -1.9724247 -2.2387733 -0.97297853 0.3621011 0.9094736 1.443315 -0.5123765 -1.9260362 -0.07266803 -2.8175743 -0.8397962 1.4704037 2.4489899 1.0787491 -0.92759764 1.7787488 -0.40943485 2.4205415 -1.093879 -0.8070479 0.16355371 -0.62737024 -1.4299287 0.16381331 0.23102213 1.2295904 -0.9102193 2.6062255 2.6826544 -0.005569935 0.981004 1.1973068 1.2646251 -0.17235467 0.98865545 0.27690393 -0.8016112 -0.5571034 -0.26513815 -1.5839912 0.9793885 1.7334698 -1.0332559 1.1119118 1.9515245 0.52572596 0.3597262 -0.010305941 0.14401692 2.0917869 -1.9559667 -1.1783756 -1.9867778 -1.1116519 -1.7339613 0.775503 -0.56576574 1.1278812 -1.5023278 -1.0361673 -1.0416781 0.8848227 1.2128035 -1.3418941 0.1936652 1.8398619 1.920272 0.4315241 -0.4199897 0.03737186 -1.0742906 0.4684037 -0.83046055 1.5350796 0.31024396 0.81231546 -1.379329 -0.18343563 1.1960559 -0.61125714 -1.5445367 -0.9693368 -1.0837941 -0.6639639 -1.0248069 0.11993636 -0.36570206 0.7151059 -0.77507746 -1.4477756 -1.0630319 -0.3119741 1.7290134 -0.84502816 0.47193027 0.73211294 1.2533553 1.5033096 1.6599174 0.031243958 -1.7232183 -0.42742074 -0.019210592 -1.5744629 2.7382302 2.7102568 -0.20346823 -0.22054003 2.3787127 0.17096403 -2.3220446 1.4654193 2.0942082 0.8498397 0.40286702 0.24752595 4.249788 0.048031718 -1.3912679 0.116148286 -0.048097193 1.7804258 2.9585607 -2.9135947 -0.5002285 1.731082 -0.6075352 0.5431129 -0.21824145 0.062817946 -2.892376 0.04723856 0.6642091 -0.5193935 2.2390308 1.1630809 1.9659578 -0.36189502 -2.2810466 0.4193818 -0.16963297 -2.3630476 0.08943821 -2.1203856 2.8929355 0.956463 -1.984317 1.1771386 0.16166894 2.1421936 0.40817878 0.3683598 -0.8390085 -1.0479857 2.5113423 2.9933665 -1.3698955 -3.1203017 1.2820594 -0.08908268 -1.8400141 1.0884416 0.71757233 -0.48265678 -0.6667084 0.92636204 0.7753982 1.8613876 2.1677063 2.9955895 0.094301865 -0.2610597 -1.2193995 0.0026791394 1.4886816 1.0862541 0.11673474 -0.33095783 -1.4281044 -0.012628915 1.2820055 2.6733496 -0.41464663 -0.76362896 1.1088268 0.19330698 0.86579007 1.6510953 -0.26216894 -0.89763623 -0.84919935 -0.20168437 0.3404817 0.66110545 -1.53914 -0.34460023 1.3272628 -0.022952754 -0.26972824 0.60492444 -1.3779659 1.6091299 -2.9126325 -0.47053584 -0.6331803 1.0689849 -1.6911018 0.9257693 0.6512455 1.5048465 -1.297157 -0.7691104 1.3502055 -0.5471374 1.5294335 -0.39197236 -0.9329983 -0.21353997 0.35038897 0.21620384 0.06399588 -0.5614644 1.5609355 -0.58461905 -0.7294362 0.5306163 -1.1391435 -0.12165317 1.924564 1.1287048 -0.54429936 0.67509377 -0.05551964 -0.79836565 1.0351317 -1.6708976 0.23894906 0.46425816 0.32297942 -1.2722665 0.5798512 0.18775135 0.19320604 1.0580859 0.6677023 0.48883322 1.6125975 -1.230677 0.02156952 -0.287371 0.93679655 1.6853824 2.5190792 0.8558345 1.2778654 -0.7315511 -0.758663 -0.7783889 -1.5613134 0.24469456 -0.9287012 -0.10262027 2.4488864 -0.614038 -0.09930462 -0.21798533 1.5695642 0.32833534 3.5313165 0.3774604 2.0931246 -2.231862 -0.8188449 -3.0743344 -1.3045489 -0.5586907 1.8414503 1.0746044	3-hydroxyisobutyrate is a hydroxy monocarboxylic acid anion. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-hydroxyisobutyric acid.
62329	5.7573237 7.1164584 -0.16173059 -3.9078636 -3.2254386 -4.7114744 -5.026296 5.8908668 2.1100829 3.737128 11.232841 -6.0253754 2.1663516 8.171769 2.3084235 -3.106611 3.6375666 -1.1533488 -8.643087 2.6923587 -6.1319833 -7.8009453 0.42922843 -6.0661507 -7.1552477 -3.016163 0.7452489 7.2398515 -4.907848 -3.7401931 -2.8159869 -1.7900928 4.1439304 6.2512074 2.0857491 9.46846 1.2591362 5.455555 0.14037703 3.4157286 -1.7002827 -3.8411624 -0.3644854 -4.721128 0.34093058 3.9014468 9.934116 -4.555689 -2.876174 0.70569456 8.637555 -3.369454 4.714923 7.0606303 3.347441 1.0825462 2.8909092 -3.0693333 -5.458769 0.12246992 5.50301 -2.0060868 0.72525156 0.1146318 1.0548959 1.8438879 5.434489 6.733352 -0.08558485 0.19477299 1.7464623 -3.6601467 -1.9730841 1.9207088 -1.7090334 -5.3941483 -1.8423576 3.4205477 13.824263 0.19295281 -1.4565843 -6.846444 -1.7022913 2.2357123 3.3429277 -5.737836 -0.95625055 1.6501521 3.7551985 2.0164135 -2.7814512 -0.46963167 2.0625489 1.8400656 -2.7362354 5.2533045 7.371602 -0.57777405 -0.9309987 2.678052 -0.5394485 -1.1547799 -1.2881817 -1.294044 -4.866637 -0.8505187 -0.38662612 -3.2761602 7.7402453 -0.36824828 -10.239126 -1.109647 -2.8737547 -2.0774827 -1.1576725 -1.3869913 -7.0060325 -2.3567867 1.4424353 5.6236167 5.938411 -0.86821866 -3.9087305 -10.334055 5.0306277 -4.832536 6.9698496 3.062323 -2.1746805 4.5903544 -2.0796993 -7.5632205 -7.240276 2.0199828 0.4067611 3.3730671 2.4963799 -5.40495 8.101141 4.7420325 0.61450946 -3.5600727 -3.852445 5.59367 9.497019 -5.512107 -1.3869691 10.766741 -2.7376876 -0.35143846 2.2774956 -4.557403 -9.094683 -1.4003472 1.6309953 0.42287958 2.352853 2.7371287 -0.6852576 -0.04820478 -3.57674 2.4836056 -6.8418164 -1.0555435 1.2550826 -1.5731809 5.8678927 9.117591 -7.2477617 -6.9135156 5.118745 5.736159 4.49612 -6.085613 5.4659357 -2.7198753 12.821521 7.154029 -2.855723 3.7231317 3.4193518 -1.8197145 -5.3029795 -2.5106993 -1.933761 0.64318204 -8.171221 5.75426 1.550677 0.11265297 5.11682 6.248573 -1.7027315 -3.7660785 -7.340866 -0.30729485 0.007921129 -6.1974792 -1.2387823 -0.3071951 -6.2877436 -5.0370684 4.6088467 3.8631618 -4.072446 0.16700092 1.2296613 -3.9312356 5.679196 5.204237 -2.7756283 7.622042 -1.0479307 6.262229 1.9135113 -3.5881906 0.684687 2.2950702 -0.27367464 0.7509496 1.4531379 -4.447238 -4.952847 -2.8767588 -3.4047248 -4.8107085 14.897969 -8.327476 4.7671394 -8.141735 1.7201638 10.887011 3.1506667 -0.11540538 3.222986 0.7859758 -4.9279294 2.8561678 4.696095 0.5722601 4.6769414 -3.737434 -3.2040634 0.11577489 1.8437717 0.81927615 9.028269 2.4802256 -6.198309 3.7511683 -1.382086 9.452778 10.108036 -4.000409 -8.580075 -5.028579 5.436872 -6.1713805 2.4586225 -8.54693 4.1330614 -1.4635066 -0.66250104 1.9280343 -5.239058 -0.5420978 0.85017085 2.9732068 4.082753 5.083709 4.555676 0.95572644 8.238478 9.439381 9.867938 -6.844405 6.446455 3.6667595 3.1255827 -1.6153513 -10.76075 -3.2953227 -8.729273 2.993606 6.4502006 -3.1016524 -0.7128347 -0.34907717 3.655157 1.1780534 10.385151 4.811686 6.0582714 -7.5897655 6.3933268 -3.2163367 -0.30686408 3.891268 1.4931351 0.56134564	Musk xylene is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6 as well as a tert-butyl group at position 5. It has a role as an explosive, a fragrance and a carcinogenic agent. It derives from a 1,3,5-trinitrobenzene and a m-xylene.
5969616	-2.844429 4.357189 -0.22850633 -4.039167 2.8641436 -9.133511 -6.7901363 2.890637 -4.815135 2.8514533 9.91095 -8.2543335 5.6778955 9.454465 7.7040462 -1.8454114 4.6135488 2.2886477 -12.321718 7.4892035 -5.014514 -5.411319 0.9234842 -10.337316 -0.7033034 0.17930359 2.6561313 11.046459 -5.0707803 -3.9881384 -1.5508051 -2.691772 3.6595674 4.317303 2.3951046 5.41548 2.884766 5.1808867 0.07007789 1.271531 -1.502398 0.7323133 0.120055586 -6.1189857 0.0946354 -3.354589 7.870165 -3.6526282 0.3061236 5.648331 6.895586 1.206424 2.6898224 3.5784507 -1.7234914 -1.480092 -4.8541484 -3.4402747 -2.711812 -1.9886062 -4.6299305 0.1512542 -0.86687195 2.379248 -0.6629434 0.033891976 -1.0125483 0.18981779 0.10863615 0.98051935 2.9995644 2.0056863 -2.5534103 1.4746372 -3.3743343 -3.2062092 -8.778206 8.605545 8.262687 10.308173 0.62589383 -4.0053153 -0.69034797 1.4278785 -0.18699352 -1.5317873 -1.5944049 -3.4968157 9.4483595 -3.3024426 -1.7457436 -3.548426 0.8460125 1.6603496 1.7978436 0.078100115 0.9710583 -0.7335123 -8.104284 0.62344265 -0.0061768703 -4.705066 -7.718695 -3.287588 4.229064 1.968109 1.5511312 -7.883874 2.3307204 2.1579823 -3.4680598 -5.28863 -6.5194454 -2.341203 8.518101 -5.229604 4.436716 1.9080826 1.0874841 8.983293 5.2915206 -1.6495092 -4.988487 -1.6256943 9.484293 -9.883245 5.8308625 6.737712 -2.2414775 4.7222037 6.586275 -1.5346009 -10.056449 1.0388322 9.430959 4.19084 -2.5844123 -6.844789 6.222439 9.453681 -3.9475913 -0.17446211 -0.20143506 5.2184515 10.922332 -10.762542 -2.6006322 1.8630321 -8.065778 3.1391869 8.274246 -2.486321 -13.898813 3.063083 -2.7217758 1.4987891 5.8319335 0.65930015 3.2725387 -9.576339 -4.2913322 1.3585254 -1.4496225 -5.7677946 10.1995 -4.60861 8.73103 6.4510074 -3.5440755 -3.8487344 -2.133434 3.0319967 5.7172823 -1.40542 3.2823794 -2.6646307 5.192857 1.3501852 -6.6493053 -1.1680795 9.871612 -3.0577507 -7.5249844 -2.7337942 6.4661226 -2.1558168 -8.033188 2.5343933 -1.9786615 1.8453666 8.715233 0.33185905 0.9239181 -0.92241645 -5.8533063 1.9299293 6.9419794 -2.2271757 0.17360467 -2.2079878 1.9176359 -10.184454 4.4759283 2.5129519 -1.8089048 -0.99512744 0.15164751 -1.755065 7.5946717 3.197599 -2.5410318 8.445388 3.0907009 -2.9093769 6.712388 0.4480138 -3.3928125 2.5563173 -0.9357474 -3.5615888 3.024093 -4.547808 -8.311768 -1.1671777 -8.666011 1.1400993 4.902706 -1.8020258 1.3444587 -3.560704 1.7585018 9.245624 0.94139636 -4.445023 -3.4102993 -0.4623342 -1.160986 0.12831429 0.29493695 -1.4857535 2.2637348 -4.418016 -2.5720108 -1.7096547 1.8207563 -1.6670955 1.7424474 -0.031159714 -3.1115143 4.8365192 3.0656483 6.858405 2.898356 0.71475315 -6.712945 -1.8618047 4.771181 -7.303365 0.8516963 -7.0151687 0.16052313 -6.56387 -7.765029 2.3705306 -7.8681364 0.9739723 1.8648615 2.192664 1.9825965 2.626083 1.3962163 -2.9680283 1.1970143 10.816437 8.846166 -3.925804 4.4721675 6.1370707 2.2234135 -1.7521579 -9.006432 -6.3316226 -6.8851514 6.8509893 6.235939 -4.5789595 5.42362 -0.042128414 7.0419407 -0.13614109 2.6649992 2.05011 6.5208282 -1.9472497 2.3361588 -3.539987 2.4097219 -1.0589256 3.692013 5.310281	N-feruloylserotonin is a member of the class of hydroxyindoles that is the N-feruloyl derivative of serotonin. It has a role as a plant metabolite. It is a member of hydroxyindoles, a member of cinnamamides, a member of phenols, an aromatic ether and a secondary carboxamide. It derives from a ferulic acid.
54740346	-0.8560084 4.8652387 -5.2137346 -15.032488 -7.673908 -6.8338575 -8.350767 8.496833 -7.3078413 12.856113 11.640881 -11.197334 10.646045 7.4116664 7.8718343 -11.660957 8.083836 1.0302801 -21.381655 -8.935298 -0.2570356 -9.830064 -5.457776 -18.096329 -4.7405376 -2.2253857 4.543028 26.997236 -9.168864 -11.764548 -3.306868 -1.8708416 6.317193 4.2389545 13.262468 10.207053 -0.282925 8.258243 1.296079 1.6523994 8.166932 -4.9685397 0.30856758 -13.676778 -11.916444 4.9914365 2.836732 1.8872823 -3.2320015 9.529963 13.318127 -5.798516 14.109485 16.079601 8.096558 -5.167503 -7.6441336 -7.6127543 -2.5672472 -9.894302 7.410694 -10.723892 -0.04208716 15.363977 -7.765238 7.2477584 5.1827884 -4.6262274 11.2467575 1.4599824 9.4521675 6.192191 -17.103773 2.551768 -6.7507544 -0.14262274 -11.838189 5.5000615 10.312873 -4.7132473 -8.522665 -2.0013103 -4.3590827 6.502929 3.49852 -0.581177 0.72355795 -3.828469 12.101249 -3.838365 -2.4676917 4.101121 14.478471 1.9404612 0.82669944 -0.4921779 9.160228 -0.40728 1.5422975 -2.5184615 3.3384352 -4.181169 -14.163522 -8.060381 -5.504959 7.084233 -1.2261381 -3.958829 9.519026 6.2887754 -5.043494 3.3907838 -18.515333 -4.080326 -2.9039915 -7.7966504 -4.527805 6.4255943 9.544506 21.816685 14.548355 1.3626515 13.5299425 5.2210555 5.1673927 -24.167149 14.242681 16.107073 -2.9669707 13.196228 11.568934 -2.4920409 -17.722525 9.2492 16.46122 -1.0630195 -3.5848117 2.7061727 30.096407 16.686886 -12.660728 -0.14884406 -3.418306 12.247528 12.077239 -39.012615 -5.3805857 4.429753 -23.45637 4.0127892 -6.1004677 -3.2934034 -28.009773 11.13081 6.318726 -3.3834243 11.612179 17.75579 24.388977 -12.063074 -23.439436 5.369273 -3.107079 -15.51852 8.327468 -3.55483 4.796488 17.353489 -12.624686 2.9664216 6.084884 14.943921 0.78035986 5.7593307 -8.34662 -5.635527 20.033186 14.99693 -10.711593 -9.695784 4.2143617 -0.7495903 -15.271816 -2.6748815 14.302681 4.4698925 -11.6320505 2.806642 0.5144474 4.5436277 3.3750596 18.63269 6.6643953 -5.019766 -1.1250798 1.4076482 12.948951 0.8399391 3.6214583 6.3605804 -1.9686346 -2.8489459 7.1643457 9.320693 -3.1253834 -4.03933 6.181897 -7.9816165 7.4538713 1.8857961 -11.593912 9.7463455 2.2111552 -15.354806 10.509177 -4.3345666 3.2933135 -1.2691157 13.474539 -4.953833 0.7684087 13.154643 -15.440381 7.0236588 -22.802303 11.122311 -2.9543939 3.6346748 0.05806896 2.482383 3.0880551 7.265184 -6.596421 -10.93927 4.831029 2.1986806 4.0364237 -8.687823 -5.9709578 -12.599271 -2.2856624 3.7444828 -1.8279604 -5.132312 -4.5596375 3.706168 2.6568494 1.148203 -7.8556795 14.833369 6.471756 0.8279875 2.263035 2.0948236 0.38380268 -6.0557632 10.843436 -10.618294 -3.977448 -8.419567 -2.8989449 -19.271997 -9.435287 2.2512157 -3.38431 11.282691 6.220248 6.2866354 7.1958256 -2.9838223 -6.9120884 -4.6455903 7.7605605 12.088909 3.8071616 9.505784 0.68568665 5.193802 6.6848564 -0.73809636 -20.883171 13.877953 -10.868233 -0.5578921 11.912246 -4.2756643 -0.526397 -2.5859568 18.593042 12.854784 14.953822 7.183271 10.698366 3.0466921 0.16881153 -11.021987 5.791291 7.0669994 5.96086 5.9415755	4-hydroxy-3-all-trans-heptaprenylbenzoate is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 7 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-heptaprenylbenzoic acid.
11801477	-4.6928186 8.24292 4.9510903 -1.0270104 0.95037305 -25.710295 3.2908409 -0.71751016 15.267639 6.188637 -0.11837003 -6.4354067 -11.174368 5.873306 5.9450135 -3.218324 6.590181 -12.043473 -29.710714 14.079393 -7.2415104 -20.968931 -14.861174 -7.1086364 -10.831355 2.72336 4.6476097 7.840279 1.9573523 -9.117698 3.1457472 -2.838615 4.4052105 11.748326 20.648579 1.6938369 -6.532922 13.184979 4.241075 0.9726505 -13.477572 6.2463923 -1.747571 1.690024 -4.766746 -0.06054926 -0.749067 9.131569 -1.8631827 27.145716 9.897186 -3.8151553 13.258517 2.8874362 20.387848 -0.1656173 -4.491347 13.217555 -4.131247 -3.3351834 6.832621 -9.306683 2.7062407 6.6838856 -9.010473 1.0913 6.824828 4.848993 -0.98804796 -9.386859 1.9208243 6.1758385 -14.9815 5.025604 -0.41976804 -8.214337 -22.514336 13.552941 -0.75609934 2.9460714 -13.526595 -10.236772 -7.7539062 4.2065315 7.636138 -3.8649096 11.689439 3.5787811 11.065071 -4.002131 -2.226952 0.2593909 0.18431814 6.6540594 -2.868189 -5.145679 12.459587 3.3455873 -0.46842194 -4.809343 12.631867 -0.8463036 -18.252756 -1.2476873 11.14783 4.295893 -2.6658485 1.6314206 2.5604692 7.715906 -10.279647 7.1798215 3.6027129 -2.3845255 18.530787 -12.549934 -5.000652 7.7994413 13.030799 10.665715 11.458989 3.8714585 -14.208607 -5.1946673 9.307697 -24.484615 21.702555 11.285359 -15.6307 11.655938 0.51686865 7.325466 -17.454874 21.980646 27.164736 4.917984 6.0296226 -4.3062263 22.564722 17.800821 -9.411281 -0.45951337 4.3531184 6.6232476 28.84588 -11.615762 -9.922157 21.58645 -16.411932 2.2286973 10.782259 5.00774 -13.379449 6.1671734 0.8652123 6.4893 23.66201 12.967476 26.372957 -6.119862 -24.79747 0.9802734 -12.264419 -1.7594886 7.8910594 -3.9789772 35.308453 10.864952 -15.087483 0.4540726 10.521082 14.630909 11.433041 -2.3744495 -3.9808812 0.21367188 19.143015 18.132933 -4.740933 -3.099499 -12.919258 2.5513093 -13.140028 0.9857015 1.8355093 -4.098965 2.9629598 -10.119674 4.3056984 -1.018239 9.966413 6.763448 3.9217236 7.773481 1.2320725 9.510913 2.8241413 2.0464637 3.1694906 2.9081318 -0.45884264 -2.887283 6.764842 17.16935 5.841367 -1.5654275 -1.6013868 0.5575513 -0.42157987 9.703332 2.9427316 -3.2681935 -8.905583 -4.437826 -6.192312 11.613122 -4.060128 -0.17612535 7.0028186 -7.1665664 -2.204534 0.6950311 -2.7343924 12.698338 -5.7206407 -11.545229 -12.418643 4.771574 4.594526 7.0052705 -0.3837514 2.8886893 2.0749006 1.4594295 -2.7724643 2.2800796 13.05889 -1.0934676 -17.879738 -8.193335 -3.5310333 -1.1660092 -0.86043686 -3.998816 10.69912 2.583002 2.3024282 -9.108336 -3.9483774 -2.3382022 4.94456 4.8487206 -7.56468 7.5925956 7.4612627 10.715636 0.7003163 -18.523008 -8.096585 4.2592764 -8.211239 -8.632861 2.7337294 -1.9070033 2.4380012 -4.9259777 9.217414 7.846863 13.508068 -3.453736 1.0806532 0.9825476 2.6527643 2.0713778 19.039291 18.12377 -2.5957987 -8.606209 10.026898 9.040581 -0.5985726 -2.6996896 3.8636975 0.47560847 12.802337 -11.857348 -6.883336 -4.441911 15.486067 4.471725 8.478093 -8.904356 23.012444 -2.501587 5.5327635 -20.646904 -3.609942 -4.2781057 11.232223 5.818021	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc is an amino trisaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine linked (1->4) and (1->6). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
54746223	-1.741378 4.277756 -4.6918116 -15.066093 -8.476129 -7.0532546 -8.543492 7.183629 -6.5294895 12.580887 12.805634 -12.151864 10.45211 9.501507 9.063797 -11.2384 9.006075 0.8493042 -22.83875 -7.831414 0.4889962 -10.237389 -4.8139315 -18.03244 -5.5642905 -2.0862699 4.267751 28.36894 -8.888761 -11.491112 -2.1040368 -2.060045 6.768521 5.274617 13.611955 10.431424 -0.9483059 8.608719 1.5226201 0.72462815 8.371823 -4.654653 -0.72143024 -14.991236 -10.367452 3.630154 3.0070245 0.7052752 -1.8627522 10.225677 13.618458 -6.9680433 14.639907 16.57081 8.651493 -4.2397127 -7.724879 -7.1861486 -2.9944181 -10.889518 6.617637 -11.328275 -0.8092319 16.900696 -7.20594 5.5489397 5.7942 -4.865253 11.843661 1.9596853 9.978395 5.866427 -17.464796 2.7863169 -7.124601 -0.24437428 -12.871765 7.227478 11.098471 -3.841211 -9.431072 -2.2836313 -5.0238566 6.7454433 4.5177846 -0.7096194 -0.5593801 -4.8741894 13.877196 -3.8882732 -3.2573426 4.352301 15.167225 1.7265722 1.6880412 0.35605466 9.862443 -0.10129352 2.8560145 -2.8047504 4.1916423 -5.602067 -14.704092 -8.435974 -6.174084 7.925169 -1.2088703 -5.307611 9.895685 6.7062416 -5.3682213 3.5897427 -19.073347 -3.6368363 -2.485552 -7.7326074 -5.04957 6.4145703 9.802393 21.711643 15.857789 1.3857331 13.987422 5.671337 5.6292677 -25.714142 15.486042 15.893661 -4.607751 13.542175 11.464014 -2.6305087 -18.991386 9.831743 17.953732 -0.46887317 -3.2544382 3.4323936 30.853027 17.747862 -13.84974 -0.5929519 -4.5260797 11.969615 12.405546 -40.10808 -5.7411103 4.147416 -23.549454 4.475143 -6.3445106 -2.756884 -29.512415 11.72097 6.244896 -2.196225 12.631615 17.720005 24.963232 -12.586145 -24.949516 5.546983 -3.2571173 -15.656785 9.366989 -4.289659 4.9882393 18.61099 -12.841407 2.8910863 6.7973294 15.716323 0.9290242 5.4410787 -7.857666 -5.5721197 20.172546 16.24473 -11.052659 -9.686697 3.7205837 -0.5699604 -15.269877 -3.2030334 14.888345 3.6427708 -11.964147 3.6338134 1.1554418 5.200484 2.1441772 18.548443 7.3433747 -5.052875 -1.0507684 1.4737296 12.754457 -0.27171636 4.11838 6.3491936 -1.072687 -1.7555627 7.8729625 9.502673 -3.453795 -4.3844543 5.3607826 -7.693832 6.93227 2.2566085 -12.1238365 9.824379 1.7533007 -15.802138 10.760526 -4.65409 3.84055 -0.08062801 13.699026 -4.357808 1.7585688 13.197806 -15.515595 7.703352 -23.126102 10.328403 -2.1768656 3.1837933 -0.10268983 1.9666065 3.6577742 7.935244 -7.0378942 -11.57627 5.1619916 2.713617 4.0077105 -8.627359 -6.3067966 -12.694282 -2.31317 3.8477669 -1.8741194 -5.461683 -4.1348896 4.2007337 2.847709 0.9659947 -7.6951156 14.469264 5.639449 0.8842776 3.5235672 2.1141913 0.33088112 -6.4773245 10.304357 -11.051786 -3.5046282 -8.447183 -3.3212938 -20.183455 -9.340555 2.7125158 -3.23681 11.823068 5.7980742 6.599858 6.912008 -2.6708426 -6.730974 -5.7855864 8.131883 12.7058935 4.515274 9.335844 1.1084876 5.3007593 7.5184374 -1.129822 -22.154459 14.11313 -12.53536 -0.3584368 13.086839 -4.490314 0.18249194 -2.5225391 19.02522 12.39124 15.067811 7.259316 11.634702 2.3901644 0.50499266 -11.417302 5.0745463 6.831989 6.2533545 6.7886896	3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl component is specified as heptaprenyl. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoic acid.
441361	0.14477769 2.5166538 -1.924005 0.4614267 -0.2020895 -2.063631 -2.8868318 1.0027163 -1.7917696 2.4118235 0.49362746 -3.238963 -1.8835933 1.4281878 -3.4076583 0.21611968 3.7782412 -0.9982986 -6.5135098 2.6277604 -4.476989 -1.1865113 -0.57673645 -3.9704256 -3.136073 2.1860383 0.20071518 2.8218489 -0.39529458 -1.6273588 -0.4850244 0.84689426 2.8693793 5.533084 1.023826 0.32311106 2.1822436 2.8928094 -0.926268 2.235257 -2.493394 -1.6514786 -1.5921483 -1.0062773 -4.627229 -0.4724478 0.83104 -1.2555742 -0.7174618 0.8738829 0.7559668 2.477933 1.5088819 0.6260392 1.4022144 3.2582543 2.2244275 -0.72830635 -1.0174116 -4.432142 1.4373244 -2.798232 4.125577 3.334515 -0.4654459 0.44584584 2.6959743 1.9970222 1.1272368 2.7374825 0.5951338 2.754458 -4.83934 0.81709224 -1.9890674 -1.7219799 1.1418252 1.3724775 4.3150563 1.9007438 -1.463066 -1.041251 -1.6269922 2.9550478 2.1968656 -3.507712 2.044871 4.1441245 6.007298 0.70336413 -2.927341 -2.8634355 -0.49499336 0.5413074 -2.1795235 1.1928622 1.7259506 -1.3879778 0.06923314 4.2668185 5.1286964 0.69283444 -1.1127485 -0.7212449 -1.8364819 0.727583 0.5118111 5.2398357 0.6548995 3.6819158 -1.7694031 0.80520004 -1.3989018 -1.527685 0.7580639 -2.616587 -1.1858013 1.3641073 0.94166183 1.9834851 2.1234837 -1.2199091 -3.9754443 0.00855948 -2.3605251 -1.3488486 4.4590497 4.498856 -1.1658986 3.497542 3.9288423 -2.0066092 -3.8995116 3.0747294 5.1250806 0.81472844 0.17163604 1.224616 4.9196563 -1.3100929 -2.3367884 0.7490274 2.1086674 3.8441482 4.319009 -7.861992 -4.4046106 5.2415023 -5.0555425 1.6636344 1.0377514 -2.739327 -0.9258649 3.6165934 -2.7433438 2.093867 5.976334 4.604214 2.1473036 0.6507987 -1.7125201 -0.5204862 -2.7628655 -1.9575422 -0.6909463 -2.7727156 7.1047077 2.220132 -0.47829252 -0.6956565 -0.71119124 1.2281961 4.0990815 -0.2798351 2.1677303 -3.6721194 6.726676 2.8393517 -4.4941654 -2.8594892 3.628656 -1.0039341 -2.0007865 -2.3641143 5.303646 2.6991343 -2.2612987 0.925294 4.5069757 2.3980522 5.8674436 3.198218 0.31514952 -2.778265 -0.25512052 1.5804867 1.3335723 -0.021285415 0.9206814 1.1805499 -1.6011596 -1.1574851 1.466292 1.5926657 -0.48551512 -1.5003312 -0.67289734 -0.40473685 1.9968367 1.3201501 -0.34862092 3.166391 1.7382537 0.2440928 3.3976698 2.8663216 -3.5664015 1.4021853 0.3155173 0.5911648 1.4434083 -3.0975883 -2.3282998 0.8918382 -6.9234567 -2.8861332 -2.5198026 -0.029866055 0.7367283 1.8929827 2.0278022 5.547923 -1.322191 -0.82502955 1.1979421 3.9865305 2.2351146 2.0138502 -0.532594 -0.8075793 0.77087283 -0.51566786 -1.6096272 2.8813314 1.1733258 -1.8768759 1.1887271 0.6625105 -3.5706832 -0.6158609 3.1259189 3.5923657 2.704813 4.009292 -3.2534807 0.2664383 2.2054863 -4.7966886 1.7317067 -0.5946855 0.10376413 -0.9027124 -0.2800073 -1.104622 1.652136 -1.6390426 3.399918 -0.68141556 1.7149179 -1.1939044 -0.7307945 1.2435453 2.1791604 0.6705537 6.5368824 -0.619137 -2.4123626 -0.7709733 -2.4015303 -0.24594447 -4.061802 -1.4886361 -3.1803365 -0.21389894 3.4730675 -2.1190956 -0.84358233 -0.6443279 -0.39834613 0.95070153 5.1042438 -2.0871544 4.8950324 -3.036387 -0.28659612 -6.885173 0.25090995 4.973675 3.2538133 1.8613539	Eflornithine hydrochloride monohydrate is the hydrochloride and hydrate of the trypanocidal drug eflornithine. It is a hydrochloride and a hydrate. It contains an eflornithine.
49852388	1.0094764 3.5269675 -2.3479674 1.0453568 -1.6320155 -4.9332733 -3.4331632 0.109179854 -0.06491856 3.2886186 -0.652419 -1.3312923 -0.41960722 1.3096194 0.67321706 0.1741763 1.7792861 0.73185825 -3.3930414 3.2800655 -2.4766908 -4.159654 -2.2013907 -2.149513 -0.78814876 1.2001467 -0.38625804 2.1201878 -0.87724054 -1.6873865 -0.6302127 -0.58139503 1.6061835 4.147391 3.4415324 1.1555105 -1.3738577 1.6561605 -0.6324064 1.6575762 -2.4797444 2.068679 3.8600345 0.09859967 -1.1628946 -0.9247697 0.45439 -0.57669383 -1.9711795 1.4773084 3.6709185 -1.07393 2.2926855 0.4881943 0.6385617 1.8406627 -0.48736966 -0.48552352 -1.5597174 -1.4336542 1.786619 -1.8504794 -1.0317328 2.9955792 -2.7366827 -0.09878214 0.5905852 4.2770004 -0.98957187 -0.075621545 0.82547325 3.9912333 -3.1234446 -2.1357946 0.6003608 -3.01504 -1.3115435 2.5660083 1.4189184 2.645549 -1.261204 -2.8030753 0.68310004 2.525847 1.9873054 -2.978137 0.3539679 -0.6559003 2.7687178 -2.1691842 0.37067562 0.007493697 -0.5877632 2.311629 -2.5004354 0.68244666 -0.73002374 -0.6068406 -2.6679692 -2.2370687 1.2922392 -2.3759632 -3.6520872 -0.36097443 4.059756 -0.8045744 -0.49429032 -1.8141711 -1.8209381 1.3327698 -0.9967451 -1.6153938 -1.0679665 -0.39450014 3.6621256 -2.254821 1.377156 1.0708679 2.5996196 1.733421 1.1029022 -1.2556064 -3.1461148 -1.0079142 2.676431 -3.3856034 6.0003057 1.7931415 -2.0625474 1.8603543 3.094976 2.4344873 -3.2358272 1.8804234 6.2757287 1.1713197 1.9805524 1.846773 2.83783 3.2951956 1.1216134 -1.2221639 -0.07429309 1.9757079 3.9136252 -1.2840917 -1.8373729 3.3271646 -1.8210659 1.0568886 2.142935 -1.2783207 -3.0973635 -0.5940925 -0.67798007 0.45102105 5.130177 0.8777179 1.7276194 -2.3417366 -3.390094 -0.12547682 -2.354718 -0.35493073 0.43551162 -3.082887 6.161169 1.8807706 -3.583132 -1.8609673 -0.63184637 1.3299084 2.8031933 -0.32047987 0.60944104 -0.5601641 1.302993 2.19867 -0.14516985 1.3218982 0.04516919 0.26175225 -3.9819217 -1.5315268 2.4572673 -1.6546776 -2.2656183 -0.32380635 1.2454226 0.07981946 3.6584747 1.455991 1.3715951 0.48782286 -2.1778626 1.1763514 2.9725153 0.25211903 0.054083873 0.6812389 -0.46040356 -3.409333 1.5359555 3.2013514 0.9049031 1.3075193 2.3198974 -1.2516929 1.4757859 2.2976637 1.2913512 1.8579427 0.93681777 0.015675515 1.9561017 0.8794279 -1.6376467 -1.5157164 -0.09279508 -3.083442 0.9422737 -2.7406542 -1.1869301 1.2708696 -2.2303548 -3.0978272 -2.244119 -0.7676845 -1.3738093 -0.6355975 0.765837 2.1632657 0.72707206 -0.7679033 0.22764662 1.3315731 1.8851053 -0.78737 -1.0760812 -2.0814886 -1.6623976 -2.3787224 -2.7511182 1.3171904 -1.50236 -2.912282 0.11737928 0.12772638 -2.409376 -2.745025 3.4389746 1.15859 -1.703734 1.9878864 1.855252 2.1857615 3.541171 -3.6895347 0.4482404 -0.58611465 -2.9748375 -1.7128348 -2.7700026 -0.30845433 -2.1102207 -2.087706 2.410236 0.050471663 1.291847 0.7532009 0.07874714 1.5861897 -0.180257 0.95738 2.0860639 -0.40777048 0.6850985 -0.782867 -1.1147335 -0.2625291 -1.7715194 -0.93017834 1.0447525 0.8233001 1.038247 -3.0566647 -1.3626792 1.0080096 0.7750687 0.42676485 1.0946739 -2.8463545 4.057406 -0.17595324 -0.6092931 -4.5528164 2.2637055 -2.08116 0.08237404 2.1484928	(1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have S-configuration. It is an enantiomer of a (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.
35802	-1.4032042 6.382982 -3.131928 -4.01608 1.9819771 -8.079718 -6.676697 3.1445377 -3.7421677 1.7617537 6.086234 -6.8417106 2.127029 7.315057 2.303943 -2.943659 3.3158245 0.97069335 -8.67079 6.169284 -5.2787833 -1.938868 0.76943916 -7.706193 -0.7800308 -2.4623444 0.75889206 6.222378 -2.088445 -4.455985 -1.3906654 -1.4403089 3.4600558 6.2515807 -0.453154 5.716955 4.3382235 3.3441753 1.1888485 0.48465106 -1.0004373 4.5180745 -0.0044462383 -5.3493133 -1.9236034 -4.1786447 7.159244 -3.7374873 -0.6261101 3.8500135 7.157234 1.0070093 2.9236257 4.482134 -0.95950174 -1.9361365 -1.5989838 -6.8143053 -4.5683136 -0.19123635 -0.8774035 0.7952858 -0.26665443 1.3242111 -2.7124457 2.1129298 -0.6731601 0.68775046 0.5545889 2.856968 0.48995343 3.1889365 -3.1369228 0.40675068 -4.1144047 -0.86566365 -6.2274976 5.1438003 7.268544 8.402146 1.7349073 -5.923094 0.61319405 0.64079505 -1.2415203 -1.9751585 -0.30744058 -0.15020679 6.4702253 -1.7043691 -5.0330343 -5.380991 0.032472998 3.4116826 1.7820386 1.7789388 2.0332396 -2.2305002 -6.6955385 0.29354814 -2.4514089 -4.4919763 -5.717284 -3.8303218 3.5030828 1.2096239 0.6261558 -5.7591143 -0.45856076 4.957955 -3.0319166 -4.969326 -5.619713 -1.7144339 6.444967 -4.475411 5.6191907 3.0450127 0.4118782 5.527923 3.469763 -3.8529863 -6.4710484 -2.9169815 8.971608 -5.4951477 8.705195 5.2223377 0.5782094 3.4604218 7.269323 0.1730321 -10.660755 4.4409523 7.34963 3.3174329 -3.4417746 -4.518976 3.3970463 6.9488287 -2.5199187 -2.2665217 -0.26162913 4.1591163 9.151916 -6.8329687 -2.476165 2.9260714 -7.688797 3.299661 7.3366885 -2.7291367 -11.898268 2.2887552 -1.2419782 -1.7279884 5.0954037 0.6606284 2.1642709 -8.98432 -2.38952 -1.8705704 -4.097921 -3.7497816 5.3265266 -6.298834 10.741965 4.097085 -4.892963 -2.3746011 -0.8609139 -2.8251276 7.562212 -0.5401435 5.1929965 -3.9910197 5.233512 0.64730805 -3.7187946 0.37067217 9.6597595 -0.7494834 -2.8295612 -0.4530117 6.373662 -1.3129194 -9.425188 3.8621871 -0.67359173 0.7791865 10.869246 -2.950961 -1.2850652 -4.1047 -5.620767 -2.4507117 5.2986884 -0.66210794 -0.7920266 -1.2864208 0.39600933 -8.361318 1.7699524 3.545587 -0.3375571 2.8079338 1.2563783 -0.25957364 7.9048023 4.46717 -1.9753556 8.671535 3.506674 2.358908 7.9232936 3.721105 -3.9065247 3.6821482 -2.1884375 -2.088673 3.8622413 -8.688961 -9.2363825 -3.4441304 -9.063726 1.5921341 6.7905517 -3.036763 2.0392644 -3.071847 2.1020982 10.082553 -0.41772938 -5.060697 -1.9969382 3.089812 -0.6409873 1.6622586 1.7500184 -0.12564786 3.6872678 -4.1194234 -3.7495646 0.63459563 -2.14245 -4.1380754 5.54105 2.1758626 -4.614957 3.2826512 4.1397686 6.079609 5.401256 -1.3598706 -6.288214 1.2334676 3.6290655 -4.045002 2.160662 -7.1171627 -1.6644431 -3.167652 -6.4631553 4.5243645 -7.8577104 0.13034213 -2.5400577 1.3388352 1.6380541 2.1100786 2.1714156 -0.8613774 2.8191266 7.9777637 10.780038 -6.494005 3.580773 4.5923586 0.31637505 -0.10248566 -8.7076025 -5.741379 -4.593976 6.83029 3.042614 -2.5429502 4.333296 -1.6832323 3.9584768 -3.852778 3.177201 1.199529 8.338525 -4.2098722 1.3048319 -5.2229095 1.1447768 1.6534817 1.8385352 6.0928793	Flubendazole is a member of the class of mebendazole in which the benzoyl group is replaced by a p-fluorobenzoyl group. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has a role as an antinematodal drug and a teratogenic agent. It is a member of benzimidazoles, a carbamate ester, an organofluorine compound and an aromatic ketone.
7393	-0.100033 -0.17378199 -0.31521568 -1.4270059 -0.85539657 -2.2326896 -1.9757209 1.9614894 -2.4124916 2.378671 3.6126628 -1.978382 1.9938923 5.023409 2.38334 -0.8257438 4.7511764 0.61509275 -5.195712 1.0174887 -2.63252 -1.8156285 1.6026849 -4.9162416 -0.6071135 -2.1951652 0.6242853 5.3996983 -2.64503 -0.9870038 0.0028883107 0.23423561 2.364657 3.5262604 0.16021217 2.9864872 3.3714209 -0.014461796 -1.1678234 0.35916573 -0.59696364 1.1567427 1.5091146 -3.3718758 -0.9577842 -1.1511232 5.6673603 -1.9499801 0.04312241 2.9078517 3.3357167 0.7768562 2.5971959 0.41705573 -1.0572143 2.64358 -1.5547081 -2.916422 -1.365788 -0.49008584 0.7297896 -1.5100569 0.8133553 2.0402396 -0.22428095 -0.75368965 0.7019747 0.114284664 -0.6354444 1.6363484 -0.42087805 1.9760413 -1.446022 2.7477415 0.112140566 -0.5314714 -3.0137453 2.133865 3.8302245 1.7276477 1.0670311 -0.08069473 1.0216835 0.5007701 -0.2921286 -1.6005846 1.6096438 -1.0798302 4.180263 -1.1638973 -0.6499226 -4.135151 0.82065004 1.6850741 1.4214563 1.8970797 1.2989627 2.2671447 -2.1358564 1.0377526 -1.0942192 -1.0829272 -0.3558855 -0.5336242 1.412574 0.86360395 -2.1826446 -0.23313448 2.2358093 2.0667515 -3.5051215 -3.4622004 -3.4152596 -2.9581256 0.8741707 -1.3534973 1.836133 -0.029335916 0.08088892 3.039032 -0.36007142 -0.39273268 -0.7380985 -1.5439986 2.0905762 -3.5452445 1.8604143 3.3601685 0.2866696 3.1195452 1.9076757 -0.849825 -3.77778 -0.5420388 1.5277044 1.6584005 -1.7413421 0.11480967 1.4798529 2.0082667 -3.3908203 -1.1066611 0.7893141 2.2840683 6.050254 -5.4598293 -1.5958362 1.2998345 -4.0663447 1.5158334 3.4826024 -3.983556 -6.4277263 2.949476 -1.5707409 0.38383842 -0.55586374 0.5156419 1.091815 -3.583067 0.92594236 0.26172662 -2.1809828 -2.0623956 0.9986558 0.64604396 5.204175 3.6342444 -1.4910666 -3.0754871 1.5059662 1.9692651 2.042515 -0.2777496 2.20776 -2.7268817 3.3099997 1.3588985 -3.6417646 1.431743 5.095489 -1.9157209 -2.475026 -0.121276036 1.7047093 -0.8237036 -3.097067 0.9871213 -1.3053645 0.65458494 3.107611 -1.0935488 0.13097103 -1.6002587 -0.19155179 0.6161182 0.56404465 -2.448795 -0.08807873 0.28563398 0.78025156 -4.5195518 1.2228419 0.3634274 -1.8206557 0.98329437 -0.91060865 -1.4795309 3.675731 0.7901042 1.0148953 3.5998201 -0.20461613 1.5269475 1.8081218 1.8746703 -1.3784167 2.596055 0.61076707 -0.67835027 2.090325 -4.536215 -3.1364264 -1.6787657 -4.1365366 -0.6195854 2.491315 -0.3335608 1.3540952 -1.3341955 1.7816665 5.339292 1.0070581 -0.69180876 -1.3477759 0.0760068 -1.3354404 0.8560818 1.1999613 -1.9734542 0.592642 -0.16960171 0.41371086 -0.8788412 -0.09301749 0.5896403 1.7393887 -0.19614702 -2.5932765 1.6521138 0.2565638 5.6001673 2.7529361 0.28165886 -3.251111 -0.66268617 0.6939715 -2.3917296 0.20591977 -1.4312075 -1.0994966 1.0064126 -3.6549387 0.025725462 -3.4300046 -1.005477 0.24574839 0.5847378 1.2343452 2.4308496 1.8486605 -1.9154582 0.023518888 4.1726694 4.4447308 -3.4273481 0.027982254 3.9571502 0.29862967 0.035177425 -5.041646 -3.273156 -4.702693 2.8269682 1.877976 -1.2199838 0.6927001 -1.3056754 3.7033062 1.8083936 2.3943536 1.582533 5.210649 -2.1650615 -0.20949705 -3.7256157 0.7552183 2.1437087 0.55217 0.63161117	4-tert-butylphenol is a member of the class of phenols that is phenol substituted with a tert-butyl group at position 4. It has a role as an allergen.
86289928	-1.8611124 3.4544353 2.6249776 -7.839533 1.1902144 -10.037974 -2.2661514 4.888879 -4.1510897 2.7797878 8.044697 -9.950996 2.2576036 4.9846087 -0.9628139 -5.972646 -5.949187 0.012962796 -12.020124 3.8926105 -12.387784 -8.565157 -7.762235 -8.500507 -4.7999105 6.89156 1.756176 5.5019584 -3.2158606 -9.795151 -2.7615485 -8.952754 2.0924964 5.8761497 5.1436768 4.345276 -0.9534287 9.103844 3.8353848 10.924834 -4.11836 -7.0855465 -4.170194 -0.072617434 -10.024801 1.7460122 3.6451428 0.30437768 -4.043375 3.8916204 10.192768 -0.740034 6.4988117 4.966159 8.832773 -2.8476465 5.2915697 -1.7882656 -5.5615387 -2.2859926 -1.5819769 -3.2950726 5.383766 3.6520228 -5.460539 6.255011 2.3141263 0.05877468 2.6043332 -2.1248822 0.99897027 7.0025754 -8.425101 -2.191425 -6.569633 1.2105763 -8.035603 -2.5965683 0.8774706 8.690348 -4.363164 -5.2773 -1.1699944 5.2101355 2.6835544 -2.9644046 3.765947 7.4234686 1.5338287 3.9847183 -5.5813017 1.3501492 -0.6307879 1.0660094 -5.522032 3.6275506 3.7413476 0.014673606 -5.023197 0.8086769 3.149557 0.9545363 -4.6431613 -4.409392 -4.389868 -3.5358868 1.3692212 -4.772442 1.8124514 7.469649 -6.441313 -5.2247076 -7.5655255 0.29226142 5.6834145 1.5140357 5.8232527 1.567954 6.768754 5.368291 9.376104 -3.7463608 -8.789608 -2.3314347 3.5113742 -11.342648 14.085121 12.592157 1.3592819 2.6946073 10.849204 -2.2982173 -7.721179 4.4972053 6.7563586 3.1467712 1.44659 -4.9479685 15.499396 0.592597 -2.3307292 -0.69595784 6.1316934 11.745305 12.244499 -9.102141 2.6630795 5.683176 -7.7639995 1.2542529 2.2650628 1.2905636 -16.343332 -1.8538418 -0.9712351 -0.39616254 7.839387 3.6013792 8.653543 -2.7416902 -7.6991506 7.721757 -4.2261834 -10.304147 5.220276 -12.882595 7.2060556 6.3384247 -3.7594442 4.331795 -0.55080193 5.6545725 3.127195 -0.22073211 4.041237 -4.504787 13.243731 4.805324 -4.7453985 -12.872127 9.94808 0.72439724 -4.2587576 -2.549278 9.188455 -2.1521006 -11.081329 4.6208396 3.5202715 5.982721 17.507805 13.414382 -0.18248053 -6.915607 -8.226979 0.40895212 -1.1315862 3.5232446 2.126244 -4.455276 -5.9906836 -3.8596616 4.507468 4.0225153 -1.0975829 0.42532417 3.824435 1.1213633 8.300816 6.962724 -1.8974868 3.5604603 0.94813263 2.4129207 5.3521085 4.5438886 -7.1450357 3.3538697 3.5974948 0.19957758 1.5063181 -0.13716176 -7.4500465 0.21806864 -13.185263 -3.4193082 1.0939955 -3.6204627 -4.8116364 1.8660371 -1.2850926 7.8592796 -6.7185626 -7.0362353 7.645002 1.6756746 7.119606 -1.2672312 0.9203017 3.803715 5.942488 -0.92703205 -2.1095285 -4.325709 3.672221 -4.8212457 0.4898016 3.2019942 -4.833399 3.5197017 6.347447 7.93764 1.8122367 6.8355074 -5.2027645 1.6132001 8.821971 -9.438838 2.143986 -4.804262 3.2832897 -6.8637433 -1.3968469 -0.5963705 1.2487931 4.289384 3.2298775 1.1113075 9.443354 -1.5186164 -3.997195 2.798553 8.4977045 11.001709 11.285028 -4.4361258 4.9585457 1.6571646 -4.4916687 -6.6375484 -5.6252184 -3.5944376 -7.3427143 1.9497609 9.974161 -1.1989607 2.7293763 -0.51169026 4.5735006 -3.5308497 16.867142 4.0077434 5.616621 -7.987861 -0.81511974 -7.1958203 -3.3137043 4.6689806 7.897634 2.147595	N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide(1-) is a peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide and major species at pH 7.3. It derives from a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate base of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide.
16131300	-5.9635835 19.939413 -7.536097 -20.006905 -3.7841318 -51.067387 -16.125496 16.275507 10.753252 8.625828 40.944023 -35.245304 8.778125 41.51798 40.892082 5.7995653 36.925533 3.6505952 -67.49691 26.762411 -15.019283 -39.951485 8.367959 -31.471241 5.4275174 -8.439904 2.6207712 51.688793 -16.347994 -17.828701 -2.353068 -14.553664 21.276985 29.331902 6.217253 18.240944 2.7247891 20.706976 9.859265 -2.9503374 -16.679413 15.759719 -9.568356 -42.097607 12.702309 -13.537956 34.70348 -13.98651 10.261324 49.16871 36.646713 -3.074366 18.84469 22.840765 9.222421 10.990896 -43.38794 -12.6551075 -13.249144 -4.3547215 -11.168658 -22.105137 -8.514512 12.552177 -8.403906 -7.9250884 15.183927 5.4548383 -0.17300445 27.62708 21.82557 -3.2018468 -12.29187 14.069366 -19.8229 -27.259113 -52.434143 45.952194 41.405308 42.569122 -1.8086076 -30.866568 -8.084674 -0.2412259 5.631853 -14.377627 -9.96367 -6.8631124 52.330376 -12.974209 -9.555804 -25.30471 -4.1859784 13.2739525 12.674549 4.9791884 21.829603 -2.5175664 -27.881142 -8.035542 9.61679 -38.60112 -46.122837 -14.6171 22.022093 2.5351167 -10.828104 -32.79801 9.222643 -6.6964674 -17.221922 -9.497047 -10.607701 7.448358 39.28685 -16.755426 5.6322956 -3.7785287 11.120815 34.333183 21.602516 -4.974316 -29.483093 -20.5113 40.63739 -38.09926 37.281464 27.852913 -24.334301 15.64666 10.651194 6.9036536 -51.33577 7.591094 52.843826 35.879353 -15.780164 -22.265528 30.426773 44.68092 -24.582031 -13.036995 -14.711708 16.9346 51.86283 -44.235962 -13.112499 8.44359 -36.030098 11.321239 43.346607 -6.7376785 -71.70371 14.405817 -12.103466 26.208858 43.535957 10.93738 8.761928 -32.825962 -29.560005 2.309322 -6.572425 -16.545527 36.084267 -25.83781 69.71302 30.549652 -28.282415 -25.868813 2.9210985 16.055378 32.659126 -3.4579446 5.783358 -2.4540715 24.896803 20.616709 -22.416792 11.641811 18.732277 -15.066057 -54.44484 -14.477503 18.346731 -15.348844 -32.203922 16.702204 -2.7515337 17.808985 27.946766 2.8349068 10.975333 7.175932 -36.302284 -0.27813685 30.867157 -9.241995 -6.4549656 -9.846774 -3.781672 -41.24326 19.294752 26.174835 -7.02877 -5.5230355 4.2415423 0.78753036 25.153122 22.074656 -9.207892 25.49986 -3.0236435 -13.944733 16.446615 3.492935 -13.298786 16.44252 12.725288 -15.297847 15.358661 -23.656214 -31.66372 5.094298 -33.026497 -10.98136 22.6113 -4.396257 10.313776 -21.486395 29.943913 43.270245 2.8828135 -10.407174 -21.341478 13.112277 -2.8679466 2.8861265 -6.9872603 -15.8154745 4.271082 -17.475906 -18.223877 2.9568818 9.552452 -13.28837 12.628443 0.13013019 -8.156438 13.322671 13.825806 34.730934 10.103115 3.1619625 -21.79227 0.06328805 2.4005682 -34.33622 10.279704 -17.224712 1.1626159 -30.58734 -20.801756 6.2239666 -33.97498 0.31911498 -2.4583075 11.300045 12.160554 16.446638 18.648739 -15.679361 5.2911325 59.111275 44.54691 -16.23733 15.783426 16.467754 10.02794 0.8033533 -46.19092 -32.428677 -24.039213 22.537945 35.08736 -33.42492 21.165771 -10.537865 30.765747 2.6420949 11.943762 5.3457303 37.176945 -7.073533 10.36202 -28.891603 16.79099 -20.954977 21.6355 21.679523	Tannic acid is a gallotannin obtained by acylation of the five hydroxy groups of D-glucose by 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid (a gallic acid dimer). It has a role as a carcinogenic agent and a metabolite. It is a gallotannin, a D-glucoside and a monosaccharide derivative. It derives from a gallic acid.
193396	4.7870383 6.4029775 -3.1127079 -4.5692153 -4.9671283 -8.761969 -5.592415 0.051114798 0.84193486 9.682638 6.718098 -10.253846 -1.7739452 12.020163 1.967492 0.8906902 7.8423986 -3.127942 -11.624453 6.737711 -10.100146 -9.722247 -10.1531925 -3.4131489 -9.724328 3.8023677 0.9180714 17.725151 -1.7639269 -7.2024393 1.2331225 0.86266845 -2.6928945 7.1554804 12.477267 2.3823862 -3.57432 5.171998 -7.058445 1.7308323 -5.0190897 -0.5682188 9.739986 -2.2151537 -3.5415695 -3.8999581 3.2269 -0.47865772 -2.0187612 7.903163 6.019346 -3.4302118 6.0168266 -0.6755708 3.403834 4.1536074 2.2202606 5.8445673 -1.1746209 -1.2954123 4.671322 -9.391865 -1.8140367 10.972353 -3.0957983 -1.0483344 3.963011 5.3866806 1.8481545 -4.7079654 -4.4412456 3.0736415 -7.32305 -0.09795986 4.1408563 -6.04456 -3.745347 11.695261 4.9495015 5.390867 -4.2569265 -1.8518729 -1.2785492 9.042367 3.3025548 -7.6831837 7.291136 -2.9673374 17.213501 -5.980864 3.8208842 -1.978914 -2.4740548 0.94087636 -3.027695 7.5102444 -1.5083172 2.35435 -4.077633 -0.5596 0.91564703 -7.8158703 -10.387473 -0.5136536 4.3511615 4.229109 -7.9144115 -5.639014 -5.5296693 9.197002 -10.831866 1.3834269 2.1723037 -0.87194395 7.217752 -6.0464916 -2.2203496 0.5274894 6.801369 9.534245 5.9793925 4.315721 -6.3438563 -2.3910806 7.1819267 -12.941097 11.474613 8.201651 -5.816293 8.653881 7.5578084 1.2396281 -10.6197 1.6844542 9.799523 2.4095323 5.7497644 4.9875646 12.0162525 7.039828 -8.875153 1.8614168 1.0722097 6.5576353 2.8856206 -8.043869 -7.169677 6.313979 -5.800322 0.6026077 -2.6873744 -3.8469853 -9.790885 3.7862377 4.3820057 -2.9058135 7.795236 6.146494 8.311123 -3.151 -7.117347 3.0437284 -8.379368 -6.3435802 -10.30408 -2.5885084 9.810872 2.45453 -6.1189523 -1.746074 -0.48250213 6.2953033 1.0158088 2.1722026 -3.3533123 -5.1567073 3.4071515 11.217348 -6.1740065 -1.094268 -2.023983 6.82499 -8.866017 -0.58233804 6.572211 1.5408752 -1.4134103 1.5490817 4.146622 5.844431 8.197663 9.658698 5.02226 -7.191361 1.3882505 2.4331179 7.5188746 1.73767 2.9778287 3.46091 2.9668877 -0.73463506 7.9695253 8.466246 5.5302887 4.982894 3.0209563 -1.9240435 2.5340812 5.6214466 -0.052981723 -1.668333 -5.313675 -6.436457 0.46202758 2.9074323 0.35029268 -3.1364632 0.778715 -0.60813105 4.0007653 -6.2335033 -4.684384 2.5125816 -3.5941374 -7.552545 -4.3214703 1.9297955 -1.3610654 6.0440845 1.5598823 -0.14221731 4.081981 -2.6568575 3.7558622 2.3817136 6.146184 0.44709617 -0.8986081 -8.970711 -7.185756 -1.7604358 -3.3650503 1.9796968 -3.3242204 0.5102388 -0.97081393 3.830101 -2.9073071 -4.2863903 5.0874233 1.7444043 -2.5058374 3.7253258 -0.2515961 5.3433003 6.1916914 -4.097952 0.2366473 3.8323913 -6.4268003 0.9006363 -4.4442577 1.7814083 -3.4729974 -2.7547262 3.4017434 -2.598364 6.151232 -1.6882929 -1.7938653 -2.6237502 -4.701503 6.7561274 10.332761 0.47284618 -0.84040654 -1.8994703 -0.13013649 -8.036662 -10.588545 -3.389646 0.1036108 1.7652991 4.283056 -7.8327656 -11.672898 -1.5310949 10.771547 4.657681 3.061921 -0.27151594 13.894311 -1.6840097 -4.251821 -13.773267 1.9844048 -2.8217814 2.0203724 5.460965	7alpha,26-dihydroxycholest-4-en-3-one is a 7alpha-hydroxy steroid, a 26-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite.
65127	0.374035 6.554131 1.521242 0.93162614 0.9434308 -11.618281 2.109424 1.5816574 6.4653826 2.7840414 0.83135915 -3.8927057 -4.123914 4.880079 1.9915787 -0.877584 2.953341 -2.9202724 -13.418498 6.7862115 -3.854919 -8.414718 -6.9888434 -2.4058647 -6.2464976 1.8730276 0.5366066 3.327301 0.34396526 -3.0727851 0.10324292 0.5688666 2.4459028 4.674295 9.255879 0.649202 -1.152284 5.1011333 0.75217986 -0.8207494 -6.5293274 2.6817868 -1.7671492 -0.65136313 -3.8015516 1.108996 1.2458279 1.8376845 -0.95240754 7.881184 4.878669 -1.3213869 4.730124 1.3076736 8.279274 -0.47981822 -2.2782836 3.424578 -3.1109304 -2.3163033 2.9138618 -4.450902 2.1580768 5.12221 -2.7432966 0.373842 1.3301102 2.093914 0.4027886 -3.1401763 0.8143544 3.2182257 -5.776185 3.1925259 1.5478832 -1.7372448 -7.9781733 5.864573 -0.64248884 0.9801642 -2.6239138 -4.2564955 -2.5346944 0.5724884 0.23410645 -0.539918 6.495501 1.3979105 4.1730914 -2.0619082 -1.1548004 -1.0201777 0.9458264 0.6852564 -1.2179008 -1.3269506 6.85055 0.50462836 1.4872571 -1.7433488 5.284239 1.3634526 -7.752325 -0.78969204 3.7232804 0.56206506 0.91237044 1.4721591 2.4965122 2.8449442 -4.4732957 1.5926387 1.735568 -0.9076597 7.254557 -4.266277 -2.082971 0.9651449 5.299434 3.6197436 5.3962116 1.0791019 -9.1791935 -1.3530624 2.4267895 -8.460651 8.129828 5.108768 -5.62046 5.2066817 0.795137 2.977639 -6.1168647 7.391432 12.35574 1.3730589 5.3919764 -1.2045414 8.147568 6.7643156 -2.264238 0.4834075 1.5326232 2.3973496 11.42322 -3.8948524 -4.0631037 8.847694 -7.013585 2.0030313 6.487517 1.6554879 -7.273048 0.9589234 -0.71927893 4.2554717 9.881483 5.853266 9.610014 -3.173616 -7.94151 1.2292722 -6.1667566 -0.4288532 2.4941418 -2.506143 14.862263 2.907821 -5.389377 -0.9700133 4.7580194 6.399101 5.2299423 -1.6831033 -1.6875368 0.59913343 7.5768857 5.0759726 0.7684159 1.1426759 -5.199592 0.4925983 -5.193949 -0.65340275 2.1553998 -1.4008865 3.3716831 -4.8211446 0.912837 -1.738974 3.823916 3.9067507 2.2442462 1.6445416 0.09986094 5.027246 1.8373882 0.27028048 -1.5239267 -0.009713784 -1.6279811 -1.5650973 4.3784676 5.7699037 3.5345824 0.9249504 -1.0866299 0.34783998 1.5532987 5.5176563 2.2849772 -0.29217717 -4.0319705 -0.95058167 -2.495 3.6843238 -1.478083 2.1013389 4.8830113 -3.2120454 -2.7842212 -2.3231807 -0.2704558 5.31058 -1.766916 -6.2341723 -4.90764 0.8543897 2.0090437 0.30707702 0.8496034 2.1327794 0.600335 2.4935548 -2.6463144 -0.43755135 6.2584963 -1.1675632 -5.496307 -3.1676428 -2.2006805 -1.0527619 -1.4308224 -0.3240217 5.617332 0.6106516 -0.61613834 -3.7737308 0.028980136 -1.5876343 1.8690119 1.7039354 -2.9351208 2.813404 3.179783 5.145931 -0.8183949 -8.303907 -3.6634698 2.3151236 -3.94697 -2.4574738 1.0418516 0.24421903 1.7757206 -2.1694787 4.566552 0.49943787 3.0848963 -1.0890447 0.48211554 1.853771 1.6229519 -2.7964542 7.8716364 8.349963 -0.84796417 -6.026287 2.6453378 2.8295999 2.4948137 -3.249238 -1.192183 -0.5776258 4.1025853 -5.8517036 -1.4684172 -2.9750733 5.1730204 1.0775435 1.5721195 -4.425498 7.6211944 -1.1322099 1.5462381 -6.045852 -2.1690738 -0.42953452 4.3667855 3.2198749	D-mannopyranose 6-phosphate is the pyranose form of D-mannose 6-phosphate. It is a D-mannose 6-phosphate and a D-hexopyranose 6-phosphate. It is a conjugate acid of a D-mannopyranose 6-phosphate(2-).
86289623	9.12701 21.602114 6.806681 -9.988762 5.4175725 -25.389679 -6.8463564 16.305016 1.6356359 15.825123 21.355858 -15.353685 0.5159253 7.719566 5.81132 -12.490052 6.3896117 2.364295 -34.35207 11.869887 -21.051964 -18.037382 -17.942644 -20.302494 -18.798859 9.980736 5.283551 21.441713 -10.459996 -16.565598 -1.4120418 -4.924029 1.0701318 16.872988 23.968082 10.719035 3.177797 22.693964 -0.37157327 7.4124565 -12.26394 -5.095439 -4.6112027 -8.470297 -20.43928 1.7849438 7.415646 0.050958604 -5.17001 8.342484 26.037481 0.8937761 16.63323 12.689496 19.24472 -8.459454 1.8237213 -2.2554493 -8.560455 -13.32671 5.815282 -15.506761 7.466127 17.879715 -0.63978356 -0.35016984 8.472876 1.6891985 7.650324 -2.3290548 2.3094294 6.782284 -20.525326 8.126828 -2.5572863 2.9619563 -20.04167 10.660216 7.83929 6.7312403 -10.528563 -10.784195 -0.4683465 11.734305 3.5331883 -2.8921459 11.873767 8.390486 20.69781 -12.011905 -3.3417277 1.6283472 10.4345 1.8862171 -9.166865 -0.3922314 14.801743 -1.4011106 6.6542354 6.0980034 12.103234 8.847779 -12.798227 -1.945919 -6.6139865 -0.1876307 1.1281383 -2.2460997 10.441876 24.244684 -19.733755 -3.1070464 -16.672016 -4.3610516 14.655413 0.9639246 -6.0936832 2.3739393 16.46555 16.81188 24.82094 -2.7088358 -23.170673 -0.2541562 14.84754 -31.524076 31.558825 20.666363 -3.1457639 24.266945 17.190292 -4.614993 -18.232517 18.818888 27.015882 -0.57002413 10.176816 0.074419424 30.603653 16.092571 -1.8184886 -5.600217 5.281565 18.51311 30.514719 -29.281845 -6.053509 30.642416 -25.158852 1.7069603 14.02594 0.75300026 -26.126389 2.7989225 -6.524607 5.415922 17.253685 24.20955 28.25272 -11.656247 -17.951557 5.9181056 -20.463612 -13.255414 13.707715 -11.027743 26.886497 16.71205 -19.592249 1.934913 7.1327744 15.619058 10.131982 -5.806029 0.68039703 -6.277529 28.284464 10.91662 -2.411819 -9.088063 2.1436086 0.8481419 -9.346106 -3.98984 14.502099 1.558997 -5.2589645 -3.6235092 5.782407 3.5844893 14.930902 18.423388 2.0165355 -3.971973 -6.761818 6.8643503 5.09873 -1.4893174 0.117079645 0.018425882 -10.171672 -10.051065 11.995374 17.40903 4.0124044 0.49668527 3.3150096 -4.883934 14.30762 11.704543 0.33452636 3.579133 3.4808924 -1.4871169 0.6404512 8.588233 -4.456392 4.215361 15.999366 -1.8989817 -3.9116318 -3.852971 -11.177994 8.686156 -23.932625 -8.279759 -6.8270044 -1.4703319 -1.707684 1.4027731 -0.2572747 13.750525 -6.1127515 -8.870911 3.148027 1.4052044 22.172745 -6.169845 -4.6058607 -6.480799 6.002878 -1.428765 -0.40024647 -8.744252 12.503964 1.3932774 2.7577834 -6.200064 -5.386024 4.6892643 17.003572 7.901512 5.2402244 0.6731678 -0.84539676 5.875335 8.893814 -21.179588 -8.773531 -6.9831 0.8239219 -10.349879 -4.2696414 -5.7918897 7.921892 -3.3601477 7.9390764 1.5564101 13.592461 -7.3065686 -3.130761 4.7237444 14.529181 0.64433205 19.933596 10.780668 -0.9453158 -12.519552 3.909128 0.5874884 -1.3816395 -4.265252 -11.344449 0.6791551 16.63564 -4.575989 -0.25009406 -8.780861 10.776562 -0.54244924 19.304056 2.2975085 15.750565 -5.8788133 6.4459457 -16.705368 -1.0629998 9.5813 6.456443 8.882418	(9Z,12Z)-tetradecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a conjugate acid of a (9Z,12Z)-tetradecadienoyl-CoA.
5459110	3.2581205 7.8606076 0.2696464 -3.6862583 -1.2020688 -6.5526686 -7.808628 -0.005695775 -1.0324887 4.110275 4.392771 -2.6435592 -1.2289268 6.337113 0.9833837 0.59653074 3.8779001 -0.8576764 -8.4211035 7.0259233 -3.3016365 -2.8605099 -6.18072 -4.454065 -4.599573 -0.51693964 -1.041153 8.398452 -1.0264834 -4.433571 0.8388571 -2.2739024 -1.390805 3.2763615 7.098399 -1.4359239 -0.95792353 5.84297 -1.2853966 -2.1333272 -6.2271504 3.5315328 4.4141126 0.6714274 -2.7078145 -5.4939666 4.5796633 -1.955161 -0.94797117 5.31458 6.781121 -3.9006085 3.6847076 -1.8811628 3.4580772 -1.1256644 -1.9595886 1.5760117 -4.3515687 1.339978 0.68176144 -3.0618496 -1.4640139 10.676676 -1.7488978 3.3567867 -0.97618353 0.11926277 0.63078517 -0.46494815 -3.629771 5.224162 -3.2308443 1.7128973 0.22631869 -1.8494688 -7.799235 7.9242773 1.7815598 4.9722195 -3.4124749 -0.71589106 1.1159321 2.980798 -2.1103897 -4.33942 5.040623 -1.7103772 11.530118 -2.0407321 -0.43104723 -3.746464 -2.4589536 3.9507327 -3.4948108 0.9433717 0.9618163 -0.22576907 -2.6308193 -2.7285945 1.8622961 -3.5179882 -6.6553226 -1.6618549 2.0037124 2.920233 -3.307956 -6.254453 -1.5017327 4.316328 -2.5696542 -1.5541253 0.44915387 -1.4169856 6.5580606 -4.7523985 -1.1809788 3.0760415 4.3062677 2.569569 1.68155 1.5080899 -5.489594 -3.0390022 7.986477 -11.3794365 10.225308 4.2721367 -0.9280646 3.5458486 3.3122964 1.3034965 -8.354139 6.932888 7.2786603 2.4654784 1.027116 -1.4084502 2.5743346 4.1208634 -4.2585926 1.5291907 1.0653749 1.440888 9.095857 -4.424503 -2.147133 6.3794394 -6.2961373 2.7108634 4.8308377 -2.4942515 -8.029787 -0.1336338 1.4784102 0.23147613 4.682009 3.756948 5.590094 -5.1351676 -7.9679694 -0.6528505 -6.1398435 -3.237921 -3.1607246 -1.7981062 14.031682 5.8957214 -6.282768 -0.47915524 1.8299929 1.0638468 4.064996 3.751395 -1.1958731 -1.3126391 5.7413096 6.945323 -5.1529856 -0.24190873 0.1577917 3.7127037 -6.0043006 -0.6451897 1.8762133 -0.17981894 -2.8160338 -0.4621818 1.0012479 0.8698026 7.226999 3.558506 0.2146007 -1.7825961 -2.0740223 -1.302965 3.9692674 1.7321459 0.7959722 3.6530006 2.0161612 -5.227466 5.196193 7.681088 5.556019 0.12457211 1.3249848 -0.07612113 3.5893807 7.072376 0.41994005 -1.4843465 -3.1589732 -1.101987 -1.4706413 5.309921 -1.164914 -0.3907142 2.2976284 -2.9196336 1.5892818 -6.138796 -3.213287 0.34674805 -7.6604304 -4.555862 -0.7033245 -0.661247 1.103961 2.4111984 6.3168845 4.989542 3.3304236 0.17774427 0.21718842 3.518455 2.1827016 1.6125456 -4.237625 -1.8301933 -1.4248266 -5.9004016 -2.819574 -0.42892236 -0.21977241 -1.8542042 1.7889075 -0.51819015 -4.611294 -2.4624395 1.9399656 6.304623 0.5135593 -3.2405148 1.1912723 3.549564 3.6972077 -7.573593 -1.2875375 -0.16806015 -4.1695495 0.27492076 -1.5264102 -0.7905024 -3.242253 -3.1800418 -2.9757164 -0.8341433 4.9424415 2.438158 -0.1120431 -2.8489578 2.6051502 5.511487 11.522415 -1.958842 1.3551232 -3.1876884 -1.907275 -2.378855 -6.748537 -6.753438 -4.6524816 4.023112 2.7720602 -4.3761663 0.3255589 -4.68966 4.1672125 -0.57490116 2.9721699 -0.67596436 10.227821 -1.9576664 1.9229352 -10.670343 -0.13849026 -1.5719516 0.6572403 4.517375	Scopolamine methobromide is a quaternary ammonium salt resulting from the reaction of the amino group of scopolamine with methyl bromide. It has a role as a muscarinic antagonist, an antiemetic, an antispasmodic drug and a parasympatholytic. It is a quaternary ammonium salt and a bromide salt. It derives from a scopolamine.
5352624	-0.8077723 6.434134 -3.6559072 -3.204919 1.4187052 -5.3940606 -7.7991858 2.9556966 -5.2073655 2.3586278 5.817084 -8.501194 3.5101912 11.581526 3.2482939 -3.5339277 3.9351053 0.99171484 -9.860098 5.3695254 -4.7608814 -2.976587 -0.74480784 -9.732422 0.36306188 1.0194048 0.0451023 8.31186 -3.2867093 -6.1841626 -1.9064318 0.16282934 2.7346032 5.503622 0.68932974 5.9739447 1.9835896 3.9500966 0.41100043 0.21868369 -1.0612661 1.046097 3.321934 -5.409601 -3.4601417 -3.336526 7.441055 -4.3606133 0.5655797 2.0303893 6.383733 0.20546067 3.5874581 6.1766357 -2.4910765 -0.928443 -1.7441455 -6.549515 -2.5026472 -0.32128248 -2.5113742 -1.1210878 -2.2294166 3.7006407 -2.3330345 1.7539673 -1.1157823 1.5047287 -2.992039 1.9290481 2.5415063 2.342646 -2.5129032 -1.3024292 -2.4009142 -1.9511684 -5.609431 6.7307806 9.811086 7.600231 3.6274264 -3.5785794 2.0721784 2.0013747 -0.12069562 -1.1207597 -0.14341328 -1.5412604 7.5391226 -4.410557 -4.4908366 -4.8318553 1.5071223 -0.40417472 0.43712878 1.3125569 0.8255502 -0.784814 -5.9045415 1.6157349 -1.7335607 -6.5111456 -5.5210943 -2.424719 2.2932985 2.96685 0.92392075 -3.028473 1.3863076 3.2939215 -3.2251215 -2.8619463 -6.7426286 -5.443576 2.5959425 -4.161196 3.4662466 1.7956175 1.2495055 7.0572042 3.7525768 -1.4629501 -4.13635 -1.7993821 7.873735 -7.371449 7.0492606 5.017284 -0.44228053 2.5807505 7.347583 -1.6165807 -8.9347725 0.2520591 7.726127 4.289127 -2.427552 -3.7254374 4.512066 6.8863773 -3.388828 1.0037019 -0.49331132 4.8299294 9.207032 -8.591879 -3.5778053 1.9041173 -7.0424523 2.7261443 7.3337526 -6.448735 -14.409542 3.1008284 -2.481006 -2.5702865 3.210089 2.9069695 1.8597833 -8.894638 -2.4686062 0.7813534 -3.3831143 -3.3935397 5.6763544 -2.6541169 9.490458 5.090679 -1.7261195 -0.9471828 -1.3578273 -0.8456357 7.0936813 -0.4185805 3.6117542 -3.6116817 7.2551746 -0.12546198 -4.0724344 2.4133039 8.991742 -1.5210011 -6.055224 -3.9449027 4.9587674 -0.5956211 -11.219923 2.9920962 -0.49463597 1.0506284 9.705867 -0.124137536 -0.3999972 -3.741953 -4.5935082 -2.4011443 3.0523174 -1.8254557 1.3589851 -0.6442322 1.2751614 -8.550758 0.74104816 1.8691001 -1.1491959 1.7141771 -0.31743568 -5.06896 7.861785 0.73172134 -1.1687975 10.515186 5.3009906 1.4955022 8.388858 1.5724894 -2.8061147 2.9946306 -0.12859564 -3.0387797 1.9809889 -7.4177113 -8.02525 -1.0262597 -10.006786 0.91954035 7.8994412 -3.560868 2.3338253 -4.5285344 4.5458217 11.199098 2.9653153 -6.5896254 -1.4693605 0.28100154 -1.3272479 1.3371631 1.5273576 -1.1278034 1.5710311 -5.3654394 -4.429639 0.8535259 -1.133504 -4.468345 5.9562106 1.0391524 -5.479361 1.5881248 3.9282954 6.4463167 3.8808446 -1.2816232 -3.990108 -1.5862211 7.21478 -4.1382627 -0.8676553 -9.600035 0.21832979 -5.3308697 -7.666767 3.0873947 -8.119928 1.1837995 2.4696465 -0.36577883 1.2920249 3.529977 1.181293 -0.22799806 4.4794683 10.805469 8.865023 -5.1234365 3.1973684 6.8904395 0.16035785 -3.5876207 -10.383564 -6.3644867 -5.1051497 7.6701536 3.3853219 -1.9128827 3.796502 -0.76377124 6.698024 -0.032108374 2.9409928 2.8977804 7.2468147 -3.0864565 2.622363 -5.6058154 3.3153737 3.1922426 2.2979002 5.4968224	Sulindac sulfide is an aryl sulfide that is a metabolite of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an apoptosis inducer and an antineoplastic agent. It is an aryl sulfide, an organofluorine compound and a monocarboxylic acid. It derives from a sulindac.
57339232	4.583685 21.108187 1.1119385 -5.0435686 4.595044 -24.298077 -3.7053351 15.906141 8.294258 15.332308 16.185217 -16.502594 -2.1469643 14.387129 7.4868865 -9.513686 11.749797 -2.6191623 -36.68892 14.676218 -18.86209 -22.816185 -21.955164 -13.307903 -17.69588 6.912264 3.9080412 20.87305 -6.4535027 -16.90746 0.07079774 -0.24163844 3.88022 17.296524 20.190773 8.405896 4.029438 18.411299 -1.0014952 1.7509756 -13.1508465 4.178707 -1.688481 -11.13522 -19.137642 -1.9934889 7.8618503 -0.8010558 -1.2754067 11.578095 21.136778 -3.1051579 13.57652 11.7524 18.355675 -1.4395951 2.0264513 -0.9143786 -8.911711 -12.798227 7.6867447 -12.057336 9.285158 17.223051 -7.4404426 -2.3942926 8.620705 6.8111453 5.013228 3.4694235 -0.65083355 7.309391 -23.685333 8.076106 1.7783651 1.3495874 -18.34715 12.733139 7.1708236 9.383791 -7.354288 -10.020199 -0.16889784 10.562385 2.1823862 -3.5579348 12.584745 4.277394 18.119589 -12.004913 -5.279737 -2.0542521 7.4261475 3.5954428 -7.478335 1.7819442 15.344519 -0.11053579 3.660603 0.4992425 8.297379 3.1225662 -14.454906 -1.7394403 2.8770134 -1.4083813 1.276762 -3.7884545 6.3462257 22.271753 -19.931599 -3.5238214 -12.6467705 -4.5180264 16.078922 -3.683841 -2.6426544 -0.7077265 13.472986 15.408699 16.998669 -1.1041288 -26.093987 -1.6802772 13.179782 -24.343212 31.372234 13.124637 -4.8830028 23.377926 13.71408 2.1745758 -18.8464 19.060677 30.035324 2.5974429 8.365489 2.2661731 28.438774 21.269808 -1.9531769 -6.5492363 2.7454271 17.501738 27.828785 -23.464054 -8.609478 25.74932 -25.240604 2.225294 15.829655 -1.6963283 -28.457678 4.682158 -6.7864394 4.1133223 22.270641 20.939075 24.172546 -15.329183 -13.868047 2.7188053 -22.89586 -10.972207 6.7957873 -10.642716 33.74088 12.9312725 -19.06882 -5.241119 6.951402 13.105007 13.756177 -6.091399 0.67783856 -8.620285 22.427519 11.241246 -0.9139925 -1.1827085 0.9496887 -1.6856093 -10.441288 -3.9797807 15.333923 0.920429 -5.854576 -1.4510312 3.6943555 -2.4425662 17.449997 11.249395 4.201078 -5.5799527 -3.8012962 7.0124 5.1433325 -4.7261558 -3.0572608 -1.506158 -8.67432 -12.311919 12.290773 19.868294 1.6800184 5.139464 4.4441247 -5.2415295 13.483325 14.147885 5.6870475 6.4576254 0.09062544 1.0992894 2.1139038 12.214116 -5.361996 8.707517 11.081116 -0.9275102 -1.7270272 -12.659281 -9.5767565 8.200505 -15.847006 -13.058643 -4.3012247 1.9965003 2.8805497 -3.3088422 0.6978281 14.056742 -5.3825607 -7.6216526 -0.53917295 2.2785146 18.337305 -5.199897 -3.7456698 -9.210288 4.5195003 0.87387955 -5.6668134 -3.5800593 10.093171 -5.0525723 1.8603365 -7.3213105 -5.3581414 -4.892461 16.048992 9.460183 3.0615783 0.80972654 -3.182227 10.397505 6.0146456 -20.26052 -4.3812966 -3.7560444 -5.341134 -10.044103 -6.7655673 -0.25004977 3.7385375 -4.418593 9.792908 3.1512208 8.712651 -6.672756 1.4048804 5.8176146 12.675269 0.16203298 23.826784 3.8380163 -2.8843937 -9.851035 -0.50895387 1.1115263 -2.9259706 -7.077439 -7.58926 2.9138627 13.030308 -12.190582 -3.627253 -4.5087624 12.494366 -5.197342 14.416681 -4.9129972 19.285639 -4.4228773 0.6260954 -20.783552 -0.29542285 7.5646334 5.832025 10.273808	[(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetic acid. It is a conjugate acid of a [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA(4-).
86289835	0.38519123 3.3534105 -0.20495582 -5.421852 0.18483675 -5.198371 -0.8546196 4.0844426 -3.5254345 1.8958993 2.1951847 -8.069256 -0.79788125 -1.415136 -1.3322825 -2.2380886 -1.6455433 1.7357163 -7.618252 1.3152589 -5.309598 -4.742269 -0.4559847 -9.499462 -2.4034014 4.2965274 1.3671979 6.371397 -4.049469 -4.3558207 0.8012195 -3.5037904 -1.4500564 5.2701464 4.986162 5.453032 -3.7037325 9.100082 -2.865638 5.685318 -2.6922421 -4.5153046 -1.0342607 -1.28871 -7.768685 -0.112714656 -1.6088802 2.626215 -0.29512516 6.4394064 4.731757 3.0671263 3.5864189 3.6591659 3.2907627 -3.8534765 2.5846188 0.41566092 0.8895033 -3.2153556 -0.8770765 -9.123661 3.3178427 9.047462 2.5975196 0.417535 1.6056148 -0.4735487 1.1542858 -0.73838544 0.731406 1.1657643 -4.115059 4.211453 -2.4574287 -0.055310473 -1.2813174 4.2164235 1.5399916 2.6671276 -6.0261064 -1.7692916 0.37162265 4.7711487 2.5322783 -3.3492968 2.8080091 2.8370838 9.204221 -2.8698833 0.25580198 2.9570317 2.7069461 -0.3030047 0.7299838 1.063303 -0.44173056 -0.5048109 1.4271886 4.2985024 4.157321 2.3618338 -4.537079 -2.9486804 -4.2175894 2.5140696 -2.0154674 3.1861107 0.9918815 5.756121 -3.9362948 1.5473431 -6.245815 -0.89342105 0.94179404 -1.8447145 -0.92568874 4.027048 3.4806218 6.689506 6.1959314 3.546806 -5.772735 -0.3811475 0.9627575 -7.7717133 5.5361943 8.508432 -2.1632385 2.2657297 8.484478 -3.5595741 -3.972108 2.4039898 4.7023287 -3.11861 1.204117 2.324196 11.290194 -1.6313558 -5.607573 0.03401676 -0.626518 4.67916 8.102696 -11.122634 -3.1098866 6.2569094 -4.9906464 1.5106235 1.867579 -1.4275651 -6.7042747 3.2746146 -2.4224563 2.2304459 5.5272737 7.5290937 9.114931 -0.40454617 -6.865573 1.6375583 -2.864436 -5.829582 3.9727857 -0.25339237 6.3568945 5.066578 -2.5905623 4.2815747 1.2852308 6.829039 0.2322959 0.26609385 -2.3108413 -0.7067593 9.9397335 5.070453 -8.73775 -10.393119 1.4448806 -0.45450056 -5.00085 1.4424677 5.494005 3.7544525 -2.8428776 1.1931772 4.8897023 7.143298 3.3671594 9.3026495 -2.0806806 -1.1399883 -0.45197985 1.4511154 1.9054453 4.5805807 3.4058022 0.2829801 -4.7226577 0.0635978 2.4755332 3.3850915 1.5707182 -5.4716187 1.0507779 -0.27215672 1.7517906 1.2978784 -0.23627423 -0.21436724 2.1066997 -5.246607 0.11146444 -0.7265805 -5.4881063 -1.0372746 6.1750793 -3.214947 -2.4833229 4.120949 -2.5861468 4.2164183 -13.04256 0.9521709 -3.7981455 2.6900053 -5.0230618 5.9255853 0.6147633 2.2650342 -4.044713 -3.5232177 2.2957761 -0.9178071 7.2356386 0.48113883 -3.6883771 -0.5714944 -1.1057385 -1.1129897 2.1666336 -1.7675201 4.857721 1.5299444 -0.3329519 -2.0598037 -4.0269766 3.2790377 5.5875344 0.38723606 -1.355935 3.220204 -0.5492705 -2.2908626 5.545621 -4.7031546 -3.7436578 -0.95395064 1.2538867 -4.7680235 0.10929164 -2.3551426 3.193278 1.548358 2.2339597 -4.48462 5.4160724 -3.0899036 -2.3804345 -2.5382705 -0.16893089 1.9192832 3.534085 6.7781615 -2.7500858 -3.1883187 3.1355624 -3.4365242 -5.1364393 -0.021413337 -0.43437812 -0.6706521 6.5473356 1.3417495 -0.21785018 0.51163274 4.809682 2.3725798 5.9264045 0.93855363 5.3883862 -2.9216862 0.10379329 -8.312937 2.6367376 -0.21498555 3.8393743 4.349804	(3R,14R)-3,14-dihydroxypentadecanoic acid is an (omega-1)-hydroxy fatty acid that is (14R)-14-hydroxypentadecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (14R)-14-hydroxypentadecanoic acid.
25244383	1.3388857 2.7863836 2.1783 -6.280625 -2.9536626 -6.3886504 -0.35980415 4.134726 -1.8083061 1.9286451 2.503748 -3.188798 0.113781355 -3.6301272 -2.9829414 -5.7928514 -0.46062553 -0.3050051 -2.9607394 1.7623619 -6.4531693 -6.0803056 -4.150625 -5.908138 -1.394469 3.5816739 4.316411 2.8280406 -2.349898 -6.7991076 -3.6429389 -6.782119 1.1590838 4.9984922 2.4943933 2.262141 -0.040978417 5.3115954 0.386022 9.434312 -3.124428 -2.2755623 1.2893286 -0.32287592 -6.2662497 2.0476856 -0.684227 1.3212857 -3.6862125 2.5584083 6.040654 0.9645339 3.3948164 5.436391 4.65782 0.16734028 3.2339103 -1.549389 -1.3300601 -0.09458882 1.2517679 -2.228513 1.8117185 1.7240767 -2.1921954 2.1513808 3.5372028 0.0016363338 3.2635803 -1.1797892 2.6267824 4.4493704 -5.49891 -1.3680089 -5.3723383 -1.9443741 -3.4252973 -1.6182059 -0.69385403 2.495808 -4.116125 -6.678585 -2.572517 1.4211994 2.8221173 -1.5961406 -1.4803594 6.1038675 0.3620624 0.9811232 -1.0890923 3.3452754 -0.9179951 3.2605727 -2.3384252 1.3589916 2.1990952 -1.1952304 -2.3325777 -0.046686567 2.2304492 0.07819526 -3.7569044 -3.9966743 -4.0849733 -0.92148703 -1.5960153 -3.009376 0.68703866 3.8510513 -3.6274958 -1.1984876 -4.514758 1.4073789 1.4037253 -0.47402823 2.8493397 0.37852576 1.8853761 3.4052691 5.2785964 -2.2337196 -2.875017 -2.1698284 0.8570888 -4.3018475 5.523787 6.7697783 0.2596652 1.5936719 6.035904 -1.1922512 -3.8275416 2.924785 3.4993565 0.48471525 0.29989886 -1.5313944 10.583956 -0.47216982 -0.28405446 -0.75032467 0.957137 6.679981 6.1980057 -7.15505 0.017608687 3.5405836 -1.721286 1.2146276 0.7611921 0.52547383 -5.4884224 -1.163211 -0.112706915 -0.2734004 6.2685413 2.6222842 5.6503344 -1.0251546 -9.864324 2.2875905 -1.75449 -5.296783 1.8971225 -7.1744857 4.7399106 3.1595764 -5.4403596 2.8513277 0.15057798 2.9487615 0.90663046 1.5292504 0.4260011 -2.3392997 6.4284716 5.5187883 -2.7626395 -7.902831 6.2015004 -0.6378367 -3.973824 3.7646596 2.849574 0.52908254 -3.7213228 2.8099222 1.2756847 5.2743673 6.265479 7.430548 0.43516415 -1.1932184 -5.342025 0.7183294 2.7552419 3.8350158 0.47185403 -2.5812879 -6.503403 -1.438284 2.7225633 6.065454 -1.6654049 -2.6444445 3.2902603 3.0885715 2.907227 3.8745172 -1.1673918 -0.4347989 0.023394495 -2.246211 4.097091 -0.7485436 -6.9295635 -3.6200147 3.021821 1.7317045 0.6289662 2.9529128 -4.882332 3.5208151 -7.875412 -0.38536325 0.920763 2.4765036 -5.351801 1.1399628 -0.4308053 1.1222105 -5.762343 -3.2753596 2.9870477 1.0687504 5.9014506 -1.6786917 -0.54799813 1.3935814 4.1299267 0.35133886 -2.0564492 -2.0326674 3.2298498 -3.7319055 0.45996568 2.13724 -2.8886447 1.1868085 6.730632 2.0158095 -1.6343092 2.3349264 -1.6830164 -0.21885172 6.7612643 -2.6752038 0.36865023 -3.6276486 3.1731687 -5.2650285 1.018573 -0.32494897 0.55189985 2.2010431 0.12712006 0.42786214 5.127495 -3.8754194 -2.8227973 2.0406175 7.3812943 6.3587184 4.059523 0.86843884 1.7132748 -0.7714056 -3.7559686 -1.5089762 -4.250344 0.993892 -0.9902001 -2.2214804 5.155522 -0.14233463 0.97363824 -0.94686556 3.2188103 -0.7976143 10.934629 1.1426488 4.0324845 -2.191015 -1.0538243 -4.9130535 0.42064726 0.33419648 6.334244 2.3748858	N-(3-carboxylatopropanoyl)-L-glutamate(3-) is trianion of N(2)-succinyl-L-glutamic acid arising from global deprotonation of the carboxy groups. It is a conjugate base of a N(2)-succinyl-L-glutamic acid.
44259	-1.5501966 9.498091 -5.930838 -1.0298362 -1.5546352 -6.4995832 -10.63221 3.2762659 -0.8300021 2.5622187 7.2070026 -7.301133 -2.475761 16.029541 5.050257 -1.6588306 10.592222 1.9586272 -17.614265 7.9836636 -6.30672 -5.1155133 -3.9870105 -4.8799453 -2.7170136 -1.5656782 -0.8872969 10.883502 -2.415702 -7.1015205 -0.4841751 -1.0389704 5.219428 6.6022277 5.304047 2.6861634 1.4850645 2.703129 -2.6141272 -3.4767509 -1.9171351 6.8142967 1.8813107 -6.083482 -1.5103215 -3.227801 9.168355 -3.845792 0.65452266 3.7795358 8.714893 -4.9494376 6.2794294 4.8864427 -2.2157924 -0.2930273 -6.0060678 -5.618062 -10.63107 -2.5308244 2.7193475 0.91818607 -0.17806526 8.181942 -5.193561 0.36271548 -0.09294914 6.23833 -1.2722197 1.3564593 -2.4281967 3.3623178 -6.3254437 -0.45053035 0.09765136 -3.0712917 -6.473954 11.251504 10.661941 12.861729 -0.6521649 -5.6293874 1.2243761 5.4457483 -3.609361 -4.01834 3.7778478 -5.8082795 12.721566 -5.3442016 -0.86538 -5.6576114 -0.70041424 1.7963691 -1.0350754 7.322188 -0.5619455 0.11361489 -5.5212307 -1.2349014 -2.5673287 -8.708138 -10.883054 -1.7956182 10.504671 1.7383667 2.5487065 -8.342062 -1.9201993 4.555993 -4.242494 -4.403629 -4.0118814 -3.346339 14.511085 -9.288779 3.5055254 0.83069557 6.209921 9.1185055 3.625195 -1.041275 -10.609642 -0.7879966 13.58622 -12.198841 12.2117 6.6096683 -2.19493 7.9204836 7.2677693 2.5355668 -14.495157 7.9170656 15.820136 3.2894387 0.23400104 -6.217434 2.2602663 14.141283 -3.4468296 -4.4022017 -0.7780632 7.289069 12.73668 -4.1043406 -4.3084645 6.693285 -10.30094 0.779099 10.30635 -3.0679739 -21.064919 2.854731 -1.7870995 -2.6296246 9.39991 2.3232849 1.995656 -11.385482 -6.185855 -1.3090771 -11.761495 -4.0490675 5.4622855 -7.1068597 17.44771 7.2357693 -8.602762 -7.599442 -1.6608338 -0.7203623 10.0334835 -3.6570902 3.035659 -4.2392645 3.5592618 4.378604 -4.130305 2.9689665 7.1356144 -0.89931256 -5.6453705 -1.9154496 6.6475544 -4.9640584 -7.1943526 4.394438 -0.13334602 -0.26741874 9.428633 -2.0368364 -0.4854788 -2.739386 -5.8128743 -1.2699335 3.6786046 -4.17773 -1.9254109 0.60756916 6.343105 -10.709344 2.9193108 6.203662 2.5321996 5.103723 2.869647 -4.537909 9.078765 4.429948 -0.1423496 9.018655 -1.4382912 1.7181528 6.6087265 3.1514103 1.0833695 4.4867992 -4.683563 -3.4947464 4.074 -16.36963 -5.768531 -5.559519 -9.1322365 -3.3953984 7.171177 -6.3999543 3.5271485 -3.562171 1.7268217 8.70353 3.876289 -0.2628662 -3.9380326 -1.3625828 -1.4732888 1.3345562 1.9880563 -4.25341 1.1772186 -10.961643 -7.243601 -0.18624216 -0.2791953 -3.44714 5.338956 2.1211874 -5.000169 1.4320893 5.1535735 6.288626 6.961447 -0.24401107 -5.860786 2.54918 4.91907 -10.485322 1.9716191 -7.1778297 -3.5098186 -3.3724961 -10.922558 4.755071 -10.780269 -1.3141239 -3.603917 0.7867534 3.0710917 7.1716304 7.2287216 -4.9995246 0.7393968 11.551409 15.977631 -4.820941 6.3160377 5.1682076 -1.0821389 -2.3669138 -12.521206 -12.079754 -9.307524 10.075547 5.485534 -8.104286 0.848845 -0.8997361 8.328436 -0.0833534 1.2274444 -1.7676077 16.737947 -5.327999 1.6133091 -7.7823086 1.1158332 0.41727984 1.9428067 6.234836	Staurosporine is an indolocarbazole alkaloid and an organic heterooctacyclic compound. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is a conjugate base of a staurosporinium.
195429	1.7973218 4.6184325 -3.879452 -4.302939 0.084805965 -2.7850335 -6.069972 5.604677 -2.0225635 4.296091 9.018412 -9.544065 2.007034 9.045162 3.6070845 -5.597536 3.1051426 -1.9968216 -12.216759 4.6226816 -5.3774066 -3.5912197 -1.9658635 -4.2715364 -1.4572449 0.7835994 -0.88890773 6.009294 -3.5422373 -8.694908 1.2766306 0.24405846 0.020912617 8.639302 2.536726 5.183958 0.52404606 6.5161414 1.6314876 -1.2870272 -0.9765772 1.2760764 1.1851532 -5.3626733 -3.4265938 0.7855679 7.1133585 -4.4799166 0.98927534 4.8562007 5.6640587 -2.2268815 4.061419 6.324293 0.9543874 0.6244819 -1.5967419 -5.4216123 -4.124409 -2.1027932 -0.44684407 -2.3609562 1.2833799 3.1371222 -4.539193 1.5287216 0.41658372 1.3265731 0.025147691 3.8153696 1.3891845 -1.718635 -4.6735754 -1.8292542 -3.423683 -1.1300416 -3.8713083 4.133904 10.024969 7.055902 1.7229571 -1.2556722 2.578664 4.7786217 -0.4356409 -0.44241375 1.2548867 1.2039133 7.472659 -4.3010826 -3.1731665 -0.78180075 -0.7092475 0.35057974 -0.52484727 3.993806 4.3494577 0.51746887 -0.696318 3.0045931 -3.3054647 -5.9902167 -5.2223244 2.3336687 1.0346192 0.34605974 1.4026449 -4.80044 -0.07713319 4.9769173 -6.516239 0.6331711 -4.4270496 -4.9179916 3.8698964 -0.4197467 3.6740928 4.468142 0.5818392 7.2150793 5.72948 -1.3935683 -5.142968 -4.1076775 6.371921 -7.8560047 10.77026 1.8622781 1.4549261 5.9735994 7.5339108 -1.2490278 -9.495736 5.4833403 7.6095624 2.659885 3.7784724 -1.35243 7.7804694 8.329518 -3.9905996 -0.85039353 -3.9760165 1.0026432 8.689947 -8.156637 -3.7640996 6.038754 -6.1772842 0.841473 4.982046 -3.8092365 -10.18885 1.1383032 -1.9609321 -2.0256886 4.5384183 2.9170976 2.5841103 -5.7084002 -2.470063 -1.0674998 -9.7165575 -0.5835546 4.8610835 -4.847274 8.180099 7.2379766 -4.5062885 0.06004004 2.3980865 0.49679205 7.727877 0.4257964 1.7594101 -3.137556 6.961393 5.1811256 -2.7364714 -0.4526439 4.100525 3.9387016 -3.107396 -1.1342608 4.01814 0.6388777 -6.390964 6.0256104 -1.5415056 0.7853346 6.6067843 1.9959382 -0.5320326 -0.5555341 -1.0288405 -4.5583177 -0.8893132 -2.6531103 0.2773595 -0.08541229 1.2250466 -7.2458267 1.6837171 4.082125 -2.0004272 2.6322749 0.8327351 -2.5477376 5.2658405 5.95479 -2.9853258 7.076774 4.6687527 4.661581 4.3221655 2.5920527 -0.8280139 4.408697 -1.3175255 -1.7934856 -0.6593544 -8.129045 -8.264713 -0.050946027 -7.7521834 -1.9262899 6.1388154 -3.1654704 2.4589047 -4.621521 3.0815206 10.767492 -0.15891 -4.2344785 0.05010096 3.0088747 -0.11773229 1.0321926 1.009096 0.088214025 1.7361828 -3.687384 -2.693143 0.7358203 -3.3029554 -2.8245754 6.600763 0.5635682 -6.26432 0.05457846 1.6807134 5.0072923 7.100419 -0.83510095 -3.727143 -0.24187449 1.9399067 -2.3611875 0.6406656 -7.2740073 2.0405076 -1.1768622 -4.758635 3.068781 -3.7898288 0.5525744 -0.27369422 -0.21231422 0.10024071 5.246474 1.7628741 -2.4710202 2.9370008 5.8558636 8.986644 -7.952188 2.2082696 3.7008538 2.7230964 -2.027241 -6.0012684 -4.7231183 -3.010285 6.5834904 6.083357 -3.1360416 4.307982 -0.7866769 3.791909 0.66999376 4.3364754 0.17166102 6.3332295 -6.107331 0.6915834 -7.474523 0.7472214 4.7416396 -0.2375664 2.2357552	Cafenstrole is a member of benzenes, a sulfone and a member of triazoles. It has a role as an antimitotic, a herbicide and an agrochemical.
5460375	3.0028672 4.186003 2.020069 -1.705595 -1.4992918 -5.223435 0.23976582 3.3388512 0.05972153 3.0461197 3.81187 -2.2882116 -0.5166683 -1.0821824 -0.7440423 -3.0619576 -0.04295037 0.3173486 -3.6230319 2.1486564 -4.1254687 -5.0288663 -3.6491756 -2.5058138 -3.653692 1.4332383 1.1708232 2.723876 -2.7199886 -3.376232 -3.173771 -2.228864 0.52608365 1.8597538 2.7248845 2.767731 0.504362 3.3862734 -0.5577023 4.022367 -3.6089637 0.9060134 0.15302178 -1.3625021 -2.6475904 2.5216155 2.1612036 -1.0539643 -2.7016466 -1.2272652 5.9682803 -0.55360544 2.4799051 2.58652 4.2000747 -0.7043805 0.33318654 -1.7821457 -2.697405 -1.1239134 1.7757943 -1.8610721 0.5281343 1.1562082 -0.44181374 2.0023932 1.979368 -0.10748185 2.36443 -0.54565376 1.743037 2.8954463 -4.18901 -0.44148937 -1.2671064 -1.0448388 -4.261382 -0.2278538 0.19009712 0.9564084 -1.613834 -4.653907 -1.4784291 -1.0471376 0.33228567 -1.0709977 1.9420619 3.329738 1.6339718 0.61864614 -1.0603101 0.91209227 0.90875906 1.0479264 -2.7738125 2.0412776 4.714629 -1.7490187 0.1420728 -0.47267935 3.2351832 0.6052252 -2.6175375 -2.3794441 -3.5264864 -2.2889707 -1.0605844 -2.5536723 2.2018297 3.6872253 -2.160266 -1.8251632 -1.9570125 0.97580844 3.947068 1.4162072 0.8345804 -1.3731772 1.7706914 0.8934041 3.632595 -1.613207 -5.493095 -0.54675615 0.55192006 -3.1070778 4.565644 4.23103 0.89320314 2.5125184 2.7630484 0.42320472 -3.7775931 2.7772353 3.463545 1.3483074 3.5782561 -0.24018958 5.6218953 1.0421945 0.9239618 -0.42536604 -1.7739489 3.065653 4.9061604 -4.996991 0.46480605 4.8072863 -0.20009965 1.1575186 1.7205186 1.1661701 -3.6587708 -3.1020339 1.1750171 1.9588641 4.4065766 3.174245 3.0584486 -0.06626201 -4.2209907 2.3499622 -2.5533001 -2.368828 0.8867697 -4.5062165 4.225919 1.4984276 -5.078349 0.9247664 1.7422091 3.2375214 2.3311183 -0.7815682 -0.1958247 -1.596086 4.4788046 3.426578 3.1795177 -2.8597999 1.1372259 0.5964391 -2.8328145 -0.68910885 -0.10322217 -0.8021269 -1.0205867 0.69524425 1.0468588 0.7872969 2.4853432 4.8607097 1.8583565 -0.33265054 -3.741062 0.50556564 2.75507 0.4174859 -2.5900345 -1.3791265 -6.1155677 -1.9811385 2.3016002 4.255807 0.7672124 0.6795274 1.5795671 1.8886932 3.6096025 4.233754 -0.13061224 -0.66684896 -0.20226254 -0.38560548 1.0600266 -0.9816639 -2.00592 -0.11155805 4.4463587 1.2522678 -0.9205465 0.67910206 -2.7938983 1.8989035 -3.4372065 -1.7154588 0.58571935 0.3662454 -1.9373703 -0.3508642 0.021951083 3.1199374 -1.8683172 -0.7813295 0.73006314 -0.7573751 3.5174158 -2.93328 -0.6242776 -0.7565132 2.431734 0.5357985 -0.76703453 -1.6833683 3.2262793 -2.0887904 -0.22975898 1.9321035 0.5862818 -0.246815 2.5238795 0.6987956 -0.2372508 -0.12384483 -0.83281976 0.7700693 0.7673184 -2.6841662 0.5057646 -1.4403993 1.2103839 -2.2277265 0.877647 -1.6435797 1.0246221 -0.29781622 -0.30316252 -0.22928528 1.3306386 -2.5668778 -0.50729895 2.8236527 4.195148 0.20735615 3.9724555 1.3479469 0.74910504 -4.5617347 -1.2572862 1.0919636 0.9153191 -1.6827768 -2.7210748 -1.6110846 1.5881587 -2.2477946 1.6187505 -0.8004497 0.31996283 -0.3354422 5.457141 0.4216306 1.4026866 -1.8947636 0.94196445 -1.3822864 -1.8697714 1.8335164 3.499201 2.765156	3-phosphonatooxypyruvate(3-) is a carboxyalkyl phosphate oxoanion resuting from deprotonation of the carboxy and phosphate groups of 3-phosphooxypyruvic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a pyruvate. It is a conjugate base of a 3-phosphonooxypyruvic acid.
5367460	3.8469663 6.797435 1.6458235 -5.70854 -1.2490156 -3.9002247 -5.7165737 1.6468565 -8.563825 6.392372 10.867836 -5.9803424 4.3131175 0.4221794 0.44594222 -3.837175 3.8196015 5.9772635 -9.863637 1.4982501 -1.1552132 -0.67491835 1.4560256 -8.28287 -4.620762 4.404884 0.79893523 9.576883 -4.871725 -5.618472 0.6928166 -5.4002934 -3.7174532 4.4417863 11.002851 5.7760243 -1.5416241 9.740264 0.024578542 5.558058 0.6924694 -7.3085613 -1.679505 -2.5550592 -7.8636956 1.2728963 -0.9505718 2.3158367 -2.1665392 4.9012847 7.95681 4.5635695 5.992897 5.659354 2.9949942 -5.67586 -0.82050955 -0.5953121 -0.3285496 -3.1616518 -0.6174293 -9.136601 -1.1021191 11.922301 4.1670704 1.2934891 1.3178579 -0.68394357 4.9252405 -6.3335714 2.1098986 -2.37769 -4.0111256 2.8096478 -0.96238375 2.3832297 -2.7300715 7.6641393 3.1332307 1.7807494 -4.216314 0.8400547 1.5723069 9.1433325 2.2024994 0.10920562 -0.09614805 0.4868041 11.038196 -7.9886265 2.4694626 4.3865223 7.1569433 -1.7007586 -1.1651976 -0.7878994 0.87671155 0.9362053 3.8170068 4.51227 3.7762418 1.3292999 -4.6190743 -0.34406328 -8.6900425 5.3822846 0.84799874 -0.1676233 3.2939634 7.995987 -4.053283 2.0346103 -10.097618 -3.8892894 -0.863702 2.2437143 -5.5917616 6.370375 5.8635454 7.6283226 12.087148 0.5500443 1.0722883 0.22757326 7.873188 -16.733286 8.287757 11.647015 -1.6114781 9.6355715 10.031354 -7.1374984 -4.417786 3.8519137 7.5188146 -2.580763 4.0236697 1.8957065 10.830184 3.640983 -3.967724 0.70960534 1.0240356 3.5610008 8.636558 -14.406264 -3.86982 9.167024 -7.5808735 0.13180266 -0.22422114 -1.1508738 -8.819387 2.4834726 -3.2613168 2.0909905 1.6735225 8.939045 14.030307 -2.9728687 -10.651497 4.449181 -3.25248 -5.2559414 8.389217 1.2132423 3.5120718 10.29088 -4.716715 5.824156 2.2589433 7.630273 -1.1045142 3.8647068 -0.8993751 0.9366677 11.748436 3.8244462 -7.9477296 -6.50288 0.864289 2.8222113 -4.1381288 0.41265944 6.8210006 2.3180745 -3.6586807 -0.30623055 3.664512 6.7567344 1.0008949 10.635654 0.19403291 -1.1949357 2.4278848 3.3143902 4.9963098 4.568741 5.1438375 3.1326897 -2.1720114 0.7940026 2.0550406 1.2598562 2.4256604 -5.3406005 0.9151162 -2.8622537 1.8582642 -0.66693026 -4.530852 1.5265043 7.277474 -9.02658 3.0454662 -2.0362 -1.0580611 -5.8392744 6.6231413 -3.0330439 -3.5406568 8.324133 -6.296941 3.911785 -16.289764 4.6852026 -6.749669 -0.94897217 -5.022492 4.7274466 4.5036583 1.6699024 -1.7705711 -6.3023796 2.304279 1.9047891 10.46395 -2.2655249 -6.364416 -4.148707 -2.133587 -1.2645981 3.0087183 -1.9453069 -0.33849388 3.6887825 0.2136378 -0.2789099 -3.7958496 10.353201 7.373426 0.761797 -1.3362706 0.24539883 3.798561 -4.719516 7.725589 -3.2395751 -7.647881 -5.392356 3.716328 -4.1962824 -4.25615 -4.667728 3.4746249 0.9599036 3.8717215 -4.304735 7.7233047 -2.0729308 -4.739499 -3.2611825 1.1354923 2.4625607 -1.1892192 11.197721 -1.7919788 0.0824469 8.20193 -4.406831 -6.3507214 4.0511155 -3.4614608 1.6823846 7.110249 7.3706403 2.334136 -4.9381094 6.039618 6.964656 5.5399127 2.5426726 5.3486137 -0.7126566 4.669585 -2.611165 3.2714648 0.69933033 0.7390137 2.9925897	Ethyl linolenate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linolenic acid with the hydroxy group of ethanol. It has a role as a human metabolite and a plant metabolite. It derives from an alpha-linolenic acid.
61671	0.5506846 0.47838956 1.2788411 -0.16278784 -3.1634872 -1.0769684 0.9868645 0.86040807 -0.035444207 1.8678701 3.6466742 -0.6332395 0.4679737 -0.008235868 0.8737856 -2.5417695 -1.319441 -0.054007776 -2.5661478 0.58081365 -2.9835048 -1.4200853 -1.6197091 0.40968588 -1.9281849 0.30295616 -0.9711964 -0.057863638 -0.040660746 -2.0839553 -1.8180969 -1.6399792 0.97461206 0.93019164 1.872152 0.74632394 0.032836515 -0.505097 0.6025232 2.4656813 -1.7339765 -2.2210138 -0.5506788 0.21233672 0.67965114 2.8145998 1.981197 -1.287866 -3.314049 -2.285384 4.017353 -0.96420693 1.8789715 2.0052578 1.6403596 1.31751 -0.25078988 -0.4100756 -1.4685757 0.4674886 2.1789877 -0.30109918 -0.40798923 -1.7083702 -0.22171286 0.9798752 1.6144156 0.6800269 -0.62948567 -1.5874488 0.9735817 -0.45244598 -2.9600897 -0.9413014 -1.5278968 -0.9735249 -0.62185335 -0.90747994 1.2426867 0.09114061 -0.44023865 -2.4666219 -1.8994381 -0.0032480955 -0.8957008 -1.5450133 -0.26536217 2.6654186 0.2967162 1.5378999 0.27957264 -0.85033715 -1.5218935 -0.52366686 -1.4585453 1.8718935 3.1320636 -0.7530146 0.14481726 -0.5221267 1.7476975 -0.9633005 -1.227748 -0.36621818 -1.1994187 -1.2797073 -0.38882604 0.89371276 1.1450173 0.87877774 -2.5287514 0.51839703 1.3555839 -0.47181478 1.1002083 2.280765 -0.8300503 -3.445537 0.33866477 0.24089162 2.8940616 -2.5624962 -1.891807 -0.58300126 -0.8282004 -0.70071626 1.3509071 1.2049601 0.45541942 0.084991805 -0.4906285 -0.1922933 -0.70578396 -1.306857 0.76052505 0.058566332 3.1028974 -1.4479978 1.2163069 -0.6107624 -0.0070887413 0.3517751 0.8944158 1.2539184 2.4542978 0.18952121 -1.1497735 2.2101033 2.3998787 -1.4594555 0.24710396 -0.47511372 -2.682905 -1.5436422 0.801622 0.09114984 1.8181587 -1.2101625 -1.209409 1.3973715 0.35340118 1.0482962 -1.2861028 0.70370066 0.7984737 -3.122194 2.6049078 1.0673937 -1.7373574 0.80748105 1.3151697 -0.2156048 -0.13572456 -0.51866895 1.6132172 -0.27570137 1.475218 1.1252918 2.5580595 -0.21392407 -0.4069234 0.36969954 -1.4422178 -0.84612787 -2.0433764 -0.32602215 -1.8613455 1.2652225 2.036424 -0.37589148 1.2326555 3.1248825 0.45983124 0.9131471 -2.3370903 0.66701365 2.3834867 -1.1021768 -0.17821719 -0.31288785 -1.1597168 -0.85380244 2.1095436 3.4429333 -0.4966925 -0.17586434 0.89907855 0.034040745 2.0230546 1.3041425 -1.8066595 1.677361 0.043168277 1.0677059 2.2973814 -1.9463434 -0.4589775 0.85740376 0.5501766 1.7617575 1.6195801 -2.9605248 -0.49193028 1.8551561 -1.2867149 -2.3223495 1.4272135 -1.9271318 0.8099899 -0.82225144 0.37566414 1.8926221 0.5900402 2.3284543 0.9174953 -1.4325758 -0.33187163 -0.41295215 0.76643336 -0.53296465 2.0566494 -2.5201435 -2.8626149 0.21089153 1.0867262 0.4638325 1.2441151 1.7101649 -1.5834053 0.42305645 0.6038259 1.0439346 1.6925889 2.0488412 -0.6879309 -0.31307924 -0.29958647 -1.3464711 1.8170907 0.24357544 1.2346442 0.46189487 1.0952936 0.9222182 -0.5041862 -0.7351882 0.0563736 1.0845964 2.5653508 1.0099468 1.7836018 1.054171 2.583687 3.4716296 2.331367 0.2695588 3.9290917 0.57292736 -1.0175451 0.05661641 0.9067612 -2.041041 -2.992012 -0.117969334 3.6865816 -1.4714171 -1.2135323 -0.12924224 0.1425257 1.8642006 4.8906083 -0.43916023 1.6691868 -2.218828 0.20745808 -0.96748585 -1.5613914 1.8847141 3.9420004 -2.1510074	Trisodium vanadate is an inorganic sodium salt of formula Na3VO4 containing the tetrahedral VO4(3-) It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It contains a vanadate(3-).
25246189	-3.3933764 5.303702 -0.72779423 -4.401479 2.2001035 -9.440067 -4.6437774 4.1640735 -5.1304474 1.3356268 4.442126 -5.912377 2.7903547 5.5512457 4.671928 -2.375219 2.840236 2.0641096 -9.587548 5.7845078 -6.648549 -4.715408 -0.39709947 -8.193205 0.8742995 -0.060558468 0.785655 6.2275844 -4.1276765 -5.3625536 -3.1279073 -3.6484096 3.874805 2.575669 -0.40226838 5.290831 2.3231127 4.1818256 -0.41394228 4.438688 -3.0756464 0.993284 2.1549299 -3.7580016 -4.7897744 -2.639561 6.5468807 -0.7331325 -1.7651439 5.841279 6.6136036 2.2451022 3.349221 4.296392 -0.26851362 -1.9646834 -2.53304 -4.623368 -4.034724 -0.67175585 -3.105255 -0.6941513 1.3702973 1.7421318 -3.3590589 3.7054617 -1.2907387 0.34604812 -0.7214214 2.7244565 0.3772134 5.037189 -2.951527 0.60744065 -2.9009428 -1.5632691 -5.078545 4.186114 4.127416 8.706497 0.53819335 -3.5932598 0.40133196 1.9398754 -0.7640927 -1.4514315 2.5016613 -0.6486907 6.413382 -1.1436546 -0.4334986 -3.9264317 -1.348193 2.5801313 0.7017534 1.1514072 -0.639711 0.068367064 -10.077637 -0.7043069 -1.9849913 -2.2187319 -7.28734 -5.0510902 4.7344675 -1.1811992 0.9377085 -5.131644 1.0838736 2.6528294 -2.734217 -6.9510307 -5.7991395 -0.8540354 5.630385 -5.3027534 6.484109 2.2351635 1.6527866 7.6692114 2.116833 -1.1320606 -6.7760797 -1.1544887 9.277843 -7.556494 5.7767158 8.866228 1.2323812 2.5134313 9.429608 0.5982086 -8.707309 3.594487 8.480033 2.784518 -3.7329993 -7.0340247 5.982354 5.3599696 -3.4271886 -0.36468017 0.6387481 6.9754148 13.032678 -9.246372 -0.7625935 1.1917559 -8.188999 3.4111757 9.585354 -4.2653484 -13.686263 1.6822621 -2.628429 0.431785 6.965723 0.40891725 3.7085366 -8.589042 -4.6075063 0.63340735 -3.6606884 -6.482658 5.4844704 -6.226584 11.769178 3.7229593 -3.1774037 -3.0445533 -2.8733494 0.8315175 6.968245 -1.0783391 3.2723262 -4.555581 7.2688656 2.538043 -8.173674 -4.8684063 11.561543 -2.2231216 -6.5165954 0.29541856 7.476888 0.7039989 -7.9039273 3.5934727 -1.4347014 2.1191452 11.033536 0.58502436 0.6769045 -3.836048 -6.884276 -0.09239139 4.370608 0.98940134 -1.3099315 -3.433316 -1.1798117 -11.476256 3.1132736 2.4012907 -1.3622452 -0.2991562 2.820687 -0.43400568 7.277938 5.183288 -0.5461545 7.6431212 1.908536 -0.4156422 6.978774 1.6701596 -7.252784 1.9310808 0.55934054 -3.8232605 1.4926366 -5.327 -6.842944 -1.4579242 -10.4228945 1.237235 4.4217224 -1.3797402 -1.1129842 -2.2914839 1.5517519 7.763335 -0.20832789 -2.6436949 -2.160412 0.3187273 -0.34526715 0.5564017 0.7438488 0.24983862 2.7484622 -4.524032 -3.748429 -0.64544606 0.9880055 -5.089062 1.9795953 -0.40492043 -4.923451 4.226823 4.3561893 7.3593574 1.0898721 0.26385307 -6.7128725 -0.54435986 6.6677637 -6.422037 1.4857098 -6.3686905 -0.34934944 -5.4303837 -6.205531 2.922031 -6.9363756 -1.345015 0.37187928 1.8278221 2.4534743 1.8448918 1.1316396 -0.7004877 1.7124025 11.539625 11.752827 -4.634814 3.11367 4.8262796 -2.0320265 -2.2923586 -7.3188195 -7.1321197 -5.3169885 7.0794706 6.1530614 -4.4100595 5.3408628 0.33384448 6.9287257 -1.7190056 6.7419677 0.37338266 7.1895647 -3.6157634 0.8164587 -3.7790484 2.4452562 -0.5014185 3.3837905 4.161995	N-[(6-hydroxyindol-3-yl)acetyl]phenylalanine is an N-acyl-amino acid obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-acetic acid with the amino group of phenylalanine. It has a role as an Arabidopsis thaliana metabolite. It is a phenylalanine derivative, a member of hydroxyindoles, a N-acyl-amino acid and a secondary carboxamide. It derives from an indole-3-acetic acid.
3452892	-0.028879449 0.08994527 1.971849 -1.9974341 1.9165097 -1.0552337 -1.0892245 2.1789126 -0.88008225 1.8629129 2.8157368 -1.4897708 0.027887333 -1.379171 -0.75390506 -1.5556264 -2.4648004 1.4111512 -1.1893711 -0.9063573 -2.6966069 -0.6565258 -2.5839598 -2.6556904 0.24967718 2.5122323 -0.05611878 1.0938121 -1.2986257 -0.47433773 0.20998605 -3.1035326 -0.69443494 0.6291107 1.7456803 0.67652684 -1.0165607 3.1484861 0.68814886 0.53380144 -0.7497753 -5.245708 -1.1576881 -0.42316547 -2.0976748 0.7205806 0.7381505 1.4487896 -1.0241625 2.6718278 2.9595718 -0.45799634 2.873884 1.2165403 1.0118489 -2.5956633 1.066667 -0.50642675 -0.8061124 -0.12870282 0.48565048 -1.3813578 0.90094316 1.8280375 1.0207548 0.48891062 -0.79088336 -1.0251253 1.2630873 -0.5374123 -0.48647925 0.41448382 -0.67665035 0.36380792 -0.83473325 0.45190504 -1.0411985 1.1535307 -0.08922195 1.7525609 -1.7505398 -1.0892214 0.4594453 1.5588429 0.034255117 -0.84269094 3.0236192 1.8110408 2.0200088 1.3132668 0.8209783 2.1469426 0.4479926 -0.87799037 -2.1318734 -0.83024627 -0.029304247 0.6936718 0.73203945 0.19810891 0.66131794 2.0319662 -1.1040683 -0.902509 -0.86886275 0.44764808 1.7053889 -1.1818224 1.7722242 1.1777492 -1.6569965 -0.46388125 -1.232917 1.2587204 2.4705853 0.0018591732 0.08965958 -1.0556934 1.924918 0.9098731 3.7687879 0.37950468 -3.2586067 -0.8063302 0.37616858 -3.987248 2.0682604 1.9515045 1.0050327 0.89178115 2.305395 -0.51030934 0.06597486 0.57933646 0.45755222 0.07248466 1.7357475 0.29848036 3.7906613 -0.10655092 -1.3924724 0.2809447 1.814509 2.3743713 2.2049742 -1.8894361 0.7199382 3.309505 -2.4643335 1.0312192 1.2081901 1.9203179 -2.461257 -1.0091212 -0.12333164 1.1690075 2.7211843 2.0537827 3.255456 0.64489555 -2.076108 0.66339815 -1.3986921 -1.7786846 2.2707953 -1.1587065 0.67824405 1.5853833 -2.5691593 3.3514016 1.8923769 2.376351 -0.7361834 -1.2294099 0.45124876 -1.1166656 3.1306148 0.6105255 -2.0630174 -4.150613 1.1859764 1.1933795 -0.090613835 -0.3311237 1.1294876 -0.0014274716 -0.34335902 0.04881499 2.0997367 2.3300564 1.5469763 4.6655226 -2.2033963 0.35015205 -2.964499 1.0413709 -1.4951016 1.9946924 2.350558 1.3474572 -3.1358287 -0.021552972 1.1869752 1.2520454 -0.3106897 -1.4912447 0.0928051 0.7108352 -0.09514217 1.3766816 -1.8164585 -0.15371577 0.5987982 -2.3926818 -1.4352667 -0.77580386 -1.7474333 -0.20723012 2.2298903 -1.0818992 -0.09811064 1.7514944 -0.44315735 1.3262683 -2.9443278 -0.681041 -1.4525827 -0.6187434 -2.171468 1.8646569 -1.477401 0.7770479 -1.1260792 -0.069412954 1.2162791 -0.41928953 3.1311407 0.23281503 0.31025156 2.408322 1.2565866 0.5365202 0.7070379 -0.9559613 1.0295864 -0.46728122 -1.5260873 0.6804329 -2.1602345 2.6739473 1.3358135 -0.19184595 0.37783647 1.0124466 1.0025746 -1.1435746 0.46362826 -4.69673 0.39229357 -0.32525465 1.2147267 -0.1106593 0.5955056 -1.2863098 1.8736379 -0.056203645 0.28330636 -0.58960474 3.0350513 0.82947946 -1.766574 0.7723959 0.48870495 -0.2713095 1.8615315 0.14588267 0.38316643 -1.0934569 -0.18153167 -0.4644704 0.29600227 -1.4319293 -2.7052467 -1.128584 3.4213672 -0.3059135 -0.5515527 0.32062286 1.8752108 1.1567793 2.3598094 0.47329977 1.0413402 -0.9952327 0.77949154 -2.69726 0.053798348 -0.8053362 1.4377493 0.5565312	1,4-butanediammonium is an alkane-alpha,omega-diammonium(2+) that is the dication of putrescine (1,4-butanediamine) arising from protonation of both primary amino groups; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate acid of a putrescine.
4158	1.0657061 4.867366 -0.76601744 -2.067679 -2.0481894 -3.0917315 -4.9877257 -0.5905798 -4.9813466 1.7595323 3.924864 -2.977643 0.2063965 3.7549324 -0.24208318 1.0813929 3.3728156 1.0925245 -3.5596995 4.4920635 -3.7217622 0.63221395 -1.0481803 -3.594382 -2.347332 -0.88797396 -0.38923392 5.548151 -0.4404131 -1.8964987 0.46325794 -0.33614781 0.78434825 3.1473267 2.4037886 0.5156112 0.5153925 0.8926609 -0.37901786 0.6633121 -3.5052028 2.8355587 3.2703497 -1.0548743 -1.1490462 -2.5680513 3.301379 -2.1118248 -1.5910132 1.8788812 4.8808002 -0.22550857 0.009990782 -0.17576241 -1.617086 1.2014551 0.58166 -0.75447655 -4.0977626 0.08160888 -0.36490917 -1.2596265 -0.30802086 4.9549184 -0.51585174 1.6368448 -1.0768769 1.4378905 1.4320133 -0.4423254 -2.0169034 5.2990685 -1.9445075 -0.9403868 0.2523399 -2.2966483 -2.8751655 6.8553433 2.5408459 5.4823737 -1.718717 -3.0070825 0.17436105 3.425397 1.2682978 -4.0830693 1.51886 -2.8157332 8.53814 -1.5818387 -0.18649732 -4.0001073 -1.4941463 3.7957678 -1.4441781 4.3610454 -2.1895745 -1.1432731 -4.078473 -0.8148147 0.013794366 -4.5245547 -4.199127 -2.9436524 3.6954117 0.9533522 -2.2648644 -4.595888 -1.8443105 3.7616491 -1.1969643 -3.8631904 -2.3120341 0.17106737 5.3463597 -4.0735865 1.9376019 1.0080448 1.6200995 2.267803 -0.58837044 0.5987535 -4.778438 -2.1042888 6.148266 -6.2869368 5.701886 3.1071622 1.4324706 2.0779316 3.947444 1.2022241 -7.9703126 4.650268 4.94346 1.6105663 -0.09181832 -1.9674952 1.4220725 3.04724 -1.9644902 -0.4528043 0.55341697 3.7625284 6.044003 -3.6341631 -1.7321416 3.7586348 -2.2587771 2.5276484 2.054323 -1.5648038 -6.7466044 1.7346523 -0.016156085 -0.91488075 2.870185 0.42578727 2.70501 -5.8568206 -2.8850248 -0.7980017 -4.8549743 -2.7289162 -0.835724 -3.6937158 8.749438 3.6154191 -2.0455987 -1.999555 -2.40985 -0.24614197 3.4987955 0.1685105 1.6592264 -2.3750463 1.3125033 2.5773242 -4.6884885 -1.1435009 4.831401 0.47079504 -3.469967 1.1607478 4.3147297 -0.72080743 -3.149824 1.4920849 -0.6867757 1.0542785 5.380151 1.3861074 2.705285 -4.4106708 -3.9561718 -0.9106006 3.9703774 -0.10711382 -0.45853788 0.84260786 1.8455416 -3.2073574 2.7691486 4.1050158 2.1396837 2.025761 1.709945 0.58498985 2.1325665 5.057734 1.1892474 1.5219669 -0.18518236 0.63174474 4.4367104 1.5355421 -2.0908432 -1.2359536 -0.7714963 -0.16387516 4.394621 -4.352803 -3.0873415 -3.1590703 -5.3671503 -1.0704013 2.0384748 -0.6385363 -2.088683 0.58254075 -0.32465652 3.8482537 1.078662 -1.0375483 0.03068272 1.8950887 -1.5111874 1.2066245 0.10079015 -1.8648479 -0.28289327 -3.6907268 -3.2082682 0.3120594 -2.8796058 -2.357026 1.7076962 0.73987675 -4.2446237 1.061784 2.1493318 3.8644772 2.6015563 -0.5484063 -2.496428 3.097616 2.913612 -4.826447 0.70010495 -2.5945292 -4.601286 -0.2804773 -4.0140653 1.4630048 -4.6125317 -2.091258 -2.3747962 -0.4189044 3.4345014 3.0134742 0.37994844 -1.7289813 -0.23146372 4.524755 7.061877 -4.333399 -0.24679591 -0.22383514 -1.7977662 -2.5449457 -7.2252026 -5.2501497 -5.388167 4.001713 2.564958 -3.0563297 1.5517086 -2.0733256 3.4881227 -0.8318602 2.5405052 -0.4561108 5.9484754 -2.0106597 0.067524165 -5.507016 0.110942364 -1.4719373 -0.3114751 4.542217	Methyl phenyl(piperidin-2-yl)acetate is a amino acid ester that is methyl phenylacetate in which one of the hydrogens alpha to the carbonyl group is replaced by a piperidin-2-yl group. It is a member of piperidines, a methyl ester and a beta-amino acid ester.
439846	-0.67093533 1.5305101 0.6605952 -1.6065292 -1.2251033 -1.6827163 -0.6250107 -0.019417517 -0.40078264 0.42863178 1.1498975 -1.9219247 -0.9028789 0.6965689 -0.27974486 0.2983768 -0.11110936 -0.9680722 -3.3295891 1.0002531 -1.5752851 -1.7361412 -0.8116004 -1.3854582 -0.8072555 -0.08080677 0.267223 1.4103754 -0.2817989 -1.2544386 0.92498004 -1.327319 -1.2440827 1.076526 2.1262267 1.4974644 -1.0845497 1.5472796 -0.79778254 0.41608295 -0.5625843 -0.68503654 -0.54637134 -0.9646807 -1.0046358 -0.08085885 0.287631 1.0948999 0.15925986 2.625112 1.2112565 0.3690033 0.8904712 0.29778215 0.40775993 -0.023702659 1.2552462 0.84982157 -0.2665722 -1.418792 -0.32501796 -2.133665 1.6785082 2.2370524 -0.3662851 -0.09453058 1.6445076 0.2924617 -0.514554 0.091932386 -0.19382438 1.5292164 -1.2002604 -0.10471229 -0.89759403 -0.45488942 -0.87666917 1.5514181 0.3851042 0.9901771 -1.2575507 -0.060475826 -0.2458584 1.0204992 0.9514666 -1.1273801 1.2254598 0.749196 3.095881 -0.49403763 -0.5461736 -0.80196404 -0.24449947 -0.07739193 0.30583388 1.5192994 -0.13547768 1.1079167 -0.49386895 0.37242717 1.2111502 -0.4698065 -1.2628487 -0.95468307 0.074464686 -0.30169564 -1.1264707 1.7881317 -0.1772634 0.18388635 -0.9816897 -1.3747604 -0.9916127 -0.7477418 0.8219664 -0.6992579 -1.1739914 1.1858263 0.4487303 1.1572254 0.64404917 1.0715249 -1.6055198 0.27333525 -0.0907959 -1.2673519 1.5095143 1.9821724 -1.0684441 0.33927804 1.3950384 0.22332421 -1.6588411 0.78987867 1.7145966 -0.16398902 -0.36275855 0.46684822 3.2948806 0.417269 -1.7237421 0.038933046 -0.4532218 1.072842 2.4153976 -2.7051766 -0.7260198 1.5893247 -1.2244368 0.6330445 0.2985691 -0.34051543 -2.6666641 1.3147569 0.15280075 0.07397172 1.3667632 1.7689494 1.9423913 -0.8899706 -1.1904892 0.007311507 -0.41204682 -1.4092027 0.6154475 -0.0012560934 2.4428766 0.32681003 -0.2973312 0.99631435 0.1249145 2.0200531 0.49873075 -0.4669642 -1.2068207 -0.11896564 2.3546107 2.2055125 -1.5451436 -1.9178239 -0.59980464 -0.46968985 -1.5618207 0.64856595 1.0208591 0.1898191 0.13798754 0.62243843 0.8398342 1.1515622 0.9808287 1.9488593 -0.118676476 -0.28547972 0.5058351 0.28792638 1.0074687 0.80113053 0.41616425 0.15691148 0.3290817 0.357042 0.9144731 1.4441613 0.5613854 -0.49472576 -0.26708817 -0.466313 0.23963822 0.4846073 0.7996249 -0.264518 -0.5866038 -0.22346255 -0.6327727 0.7504851 -0.6343267 0.58038515 1.2620032 -0.7882787 -0.43742895 0.25552619 0.13485077 1.7211438 -2.0567646 -0.29221106 -0.71987176 1.1315675 -0.72267467 0.76696354 0.8025085 0.846522 -0.42588156 -0.5514406 0.91101027 -0.931281 0.77644503 0.3565591 -1.3965644 -0.9037499 -0.6684587 0.26935273 0.9421457 -0.37866184 2.187557 0.45436877 -1.0940523 -0.29662696 -0.6435341 0.3282357 1.2310936 0.6050977 -0.20127413 0.63167727 0.56829756 -1.3469977 0.8802662 -0.9125403 -0.3523277 0.86364186 0.0011350773 -0.8945087 0.1093839 0.096614644 0.549579 0.6297854 1.4251094 -0.27632472 1.2547861 -0.90693694 0.52043 -0.43938732 -1.1593719 -0.1835595 2.4395576 1.8799949 0.15001881 -0.6573249 0.38328028 -0.36169368 -1.0561318 0.36739117 -0.07245528 0.6795125 2.189866 -0.5446871 -0.82468563 0.47095764 1.6655662 0.6425665 1.2738826 -0.14880562 2.3756342 -1.9524891 -0.3393243 -2.856652 -0.99775684 -0.02256377 0.7760159 0.8816527	(S)-propane-1,2-diol is a propane-1,2-diol. It has a role as a human metabolite and an Escherichia coli metabolite. It is an enantiomer of a (R)-propane-1,2-diol.
1329	4.109929 8.121697 -3.1154642 -1.8310593 -0.5600188 0.7375432 -7.0771766 4.430805 -2.5151489 3.2521777 6.2924414 -10.0364895 -0.8061397 11.366268 -1.8417586 -2.8359246 6.428353 2.5473793 -8.29452 3.3600054 -5.2510166 -0.48993778 -4.7875524 -4.8755145 -3.9304297 -1.098415 0.7199266 7.6450415 -2.9426246 -4.999464 1.5217766 1.1396595 0.5424056 6.5812974 5.8685517 1.7009014 1.5580963 2.2812576 -1.2374487 -0.2989735 -1.690097 -0.82844406 3.6083906 -1.6202494 -4.638725 1.6647428 5.0216804 -1.9661126 1.0930214 0.080266 5.697161 0.6489818 0.514308 4.1865983 -3.3408518 -0.905877 1.3321873 -4.248577 -4.278033 -2.6524172 0.44845927 -3.8869276 0.7383374 6.4427204 -0.74041015 0.6759819 -0.55900556 1.2669241 1.20667 1.4371955 0.09682274 -1.6302309 -3.3342445 -1.8770629 -0.7115234 -1.7212398 -0.38624534 9.231501 6.525734 4.8881593 -3.4657617 -4.8891525 1.5325662 7.514228 -0.74348104 -2.4563901 3.6711998 -0.048188068 10.188599 -7.8705893 -0.24127664 -0.8718014 0.0699781 -0.53550774 -2.7083375 5.821359 -0.67336243 -1.3577011 0.1004975 3.6225786 -0.89993703 -3.3949685 -7.955107 0.8602745 2.4731333 2.4955592 1.3389298 -0.089247316 -4.369613 6.736539 -3.7393913 -0.6490616 -1.660875 -2.9318733 7.2385926 -4.0976973 0.84166193 2.1099708 6.1291504 7.248049 2.708929 0.13424706 -8.469987 -1.1000192 4.0471215 -4.909066 9.579149 4.731293 1.7861516 6.5356135 7.361221 0.10976847 -11.01749 4.625107 11.404776 0.53307515 4.547174 1.2201191 6.237232 8.134856 -1.7441256 -1.7265913 0.7276242 6.1824665 6.0322046 -1.681464 -5.1377335 9.159871 -4.537547 1.1825757 2.210681 1.1070515 -9.608191 1.5177206 -1.4486902 -3.443801 5.1482525 4.054998 4.3519793 -4.4434805 -3.7044356 0.15455967 -10.676716 -4.2077656 1.0572553 -8.562722 9.689473 3.1783001 -1.2501794 -0.3071487 -0.9779697 0.12828442 5.480665 -3.165963 -0.14999261 -0.6766887 1.5654072 2.39026 -2.8373163 0.43260235 3.4264858 -0.18603331 -1.8249447 0.5203842 5.9704623 -2.521868 0.4245321 2.5861022 0.6192153 -0.12358632 6.8555217 3.9069417 1.2041302 -2.6802304 -3.0482357 1.2786674 -1.7405591 -2.543591 0.36370334 1.6834376 4.499103 -4.235185 0.16554447 3.092283 1.8127466 5.595935 1.470073 -2.8617911 3.4797537 4.2108383 0.54269624 3.1714091 3.5502663 3.727398 5.2423115 2.050781 0.8207551 -0.9109358 -3.796019 -0.19031888 1.7287577 -8.119023 -4.408386 -2.164356 -5.9784374 -1.783988 0.6156357 -6.5022807 -0.384197 -2.0162828 -3.2473853 0.24080624 1.3775302 -1.1687728 -0.17681181 1.6703991 2.646914 1.9116542 2.6746838 -1.3124458 -0.41185313 -9.332902 -4.61167 -0.17694673 0.37447065 -0.40149382 5.745926 2.524284 -2.8027468 1.9126546 6.6940055 1.356916 5.053035 1.9690689 -3.4661732 1.3580601 3.5423875 -6.166168 -0.91024625 -5.4925375 -0.16365182 -2.0967655 -6.7383876 1.8617765 -3.564169 1.0924182 -1.0497036 -1.5833495 4.570402 3.0478892 2.0686672 -2.0629742 -1.0679811 4.3765273 7.5813117 -1.5905302 -0.19214493 -1.4761426 -0.677037 -4.3419456 -6.2591286 -4.508361 -3.3163972 1.1703874 3.1225853 -2.482239 -1.4250623 -3.2045867 3.38154 0.9668139 1.5904765 0.6090969 9.430257 -2.9950101 2.275045 -6.1162643 0.829851 1.0115169 -0.77101994 3.5814512	DPCPX is an oxopurine that is 7H-xanthine substituted at positions 1 and 3 by propyl groups and at position 8 by a cyclohexyl group. It has a role as an adenosine A1 receptor antagonist and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It derives from a 7H-xanthine.
132282477	9.584129 21.997086 7.92405 -12.051227 8.138526 -29.912603 -5.2834296 19.461462 6.350462 16.028547 18.131624 -17.897575 -4.989799 8.049841 5.570273 -11.853032 5.6469917 1.2399333 -42.278618 13.667419 -26.343073 -25.352228 -21.464945 -25.39269 -21.006668 14.096956 4.2722178 24.261553 -10.947821 -18.38385 0.27403542 -5.605097 2.8847988 20.57596 27.830591 11.143613 -1.5003875 31.252241 -3.3167987 8.671491 -19.421843 -5.8363976 -2.9559398 -8.206076 -22.9858 -0.038264856 6.3718987 2.374736 -4.0957017 16.747248 27.884535 -1.3242242 19.951351 12.12932 25.33835 -9.788349 2.8016777 -0.016008213 -9.2058325 -12.911037 5.0788603 -19.58323 8.720579 22.778528 0.6003241 -2.1862984 7.393341 2.1798794 7.1390853 -2.896569 -0.23620252 7.3335133 -24.557858 13.409277 -2.5629792 0.31951848 -23.16897 14.264027 6.388971 7.772116 -17.081581 -14.596017 -1.5164807 11.540479 5.6758885 -3.9742007 17.17046 10.466219 25.395937 -13.377135 -3.0188708 4.3207607 10.208661 2.033511 -8.406976 -1.8433572 17.692156 -2.4411597 9.806302 7.4079137 15.888456 11.267207 -16.203522 -2.3415084 -4.9486184 2.6980345 1.1632532 -2.3500366 10.388973 29.580978 -23.7804 1.1223586 -14.024886 -2.7528753 21.496292 -3.7796211 -4.163234 2.8798144 20.564573 20.086702 28.751436 0.65682024 -33.359257 -2.394291 15.452204 -38.87432 36.1921 23.035156 -4.9735727 25.790665 19.516579 -5.012364 -23.410027 24.942417 33.659992 2.0347126 13.846595 1.572179 36.89996 18.280354 -7.6306868 -4.99183 4.4503164 20.317993 38.363594 -32.107 -10.785019 38.76447 -30.879095 4.4129367 20.125574 3.523306 -27.373053 3.1540794 -10.515886 9.538299 26.914448 29.570084 36.096092 -12.179445 -24.817701 3.9717364 -26.79402 -15.243214 14.588657 -10.963942 36.708595 20.99409 -24.120409 3.7231429 12.561198 20.42525 10.843512 -7.93781 -0.93120265 -8.116405 35.231953 15.985166 -8.46488 -14.620975 0.05289176 1.0722516 -13.130632 -2.174728 16.254206 2.603796 -3.683206 -5.2126565 7.631629 5.7791333 18.040443 22.96684 0.2999032 -2.3796206 -8.073459 7.420044 2.3830404 2.0700066 1.7742497 0.75356185 -14.250612 -11.4128275 15.625809 23.75176 6.035971 -2.5277243 2.0606282 -2.6801345 11.655226 15.380415 0.47200316 0.7017902 0.1852263 -4.8582287 -2.4518583 12.793726 -9.045837 6.250866 18.431702 -4.228401 -4.896821 -5.412593 -12.264714 11.773856 -29.302177 -12.293962 -9.974576 0.2367871 -1.836776 3.7075126 -1.7322007 14.323845 -8.388697 -8.6862 0.39745027 2.6120372 29.581507 -3.8599565 -7.538044 -5.430176 5.929364 -3.5894837 0.054389894 -8.691485 17.542246 2.2589502 6.127039 -9.26313 -5.7643185 2.0844574 18.693056 7.2571154 3.7371943 3.0273569 -0.027385116 8.950158 9.12465 -29.05054 -11.39524 -6.118882 -3.6186132 -12.778955 -2.5047889 -6.6342487 11.491432 -6.434855 7.114425 -1.0782611 17.165672 -8.394394 -4.764444 4.278056 15.894039 -0.0710247 26.471184 15.705922 -3.898063 -19.462427 6.2103662 1.8258077 -0.48834443 -10.602396 -10.23772 -2.0023572 20.402218 -9.832129 -2.061041 -9.294587 15.603674 -0.22978373 21.583845 -0.23293349 23.603704 -5.9650526 7.597437 -25.765839 0.93291515 7.1925044 10.617926 12.826378	Oscr#30-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#30-CoA; major species at pH 7.3. It is a conjugate base of an oscr#30-CoA.
70678582	10.444528 12.00566 -1.1448171 -15.54677 -12.946283 -10.0334425 -9.635832 12.465454 -2.9246168 14.819272 12.092538 -19.074219 2.9980004 9.722034 -0.5709461 -19.766403 13.559463 1.4742565 -16.763601 2.0190969 -11.0732 -23.223736 -15.17905 -13.586287 -6.985312 15.222601 4.70675 21.13776 -7.8712425 -24.180605 -13.285406 -11.653116 2.5050557 16.7608 9.5645275 6.4422293 -2.0445302 20.771725 -2.4456866 18.657553 -12.149889 -7.594956 13.5231905 -13.812513 -15.196308 5.577726 2.063651 -6.6565323 -9.636119 0.49669734 16.31803 -7.3992753 14.92105 19.539188 8.727873 13.1610565 7.593568 -8.017741 -6.935586 -0.699335 15.103316 -11.950964 -9.080696 14.080011 -5.7368975 -5.755069 8.672269 10.011107 4.953193 -4.0704546 5.3239546 4.287496 -23.91424 -10.266363 -5.9238434 -7.0544195 -3.150192 5.5843253 9.04302 14.741904 1.0484712 -18.851223 -3.3014092 9.72929 4.220103 1.0669608 -0.5629894 12.374628 2.5784757 -7.391144 -7.456723 9.915861 1.2945662 -3.505437 -7.386401 12.757904 5.873323 0.23103243 -7.7469606 -3.5280514 7.7619457 -22.628994 -16.219667 -9.791008 -7.719567 3.156098 2.925569 -17.244146 0.37556726 15.959919 -7.845735 7.409105 -17.507957 -7.271827 10.554542 -1.0065144 11.710692 -12.642221 6.444561 18.884636 19.229227 -8.277454 -10.672725 -5.236869 4.7275643 -20.594704 17.456835 8.604321 2.5812166 13.71083 14.329521 -11.299738 -13.691966 -1.5664289 22.721739 10.529044 6.8098783 4.5677586 37.068806 13.262518 -10.321878 -1.4458421 -4.3762655 14.882497 10.301497 -25.104107 -9.201382 10.596515 -9.028874 5.713613 1.3996223 -0.28878728 -31.963373 -7.1684475 -3.7617688 -1.7005984 20.373371 15.935167 16.71052 -10.623063 -19.095448 11.311153 -6.786376 -15.906314 -0.2017635 -15.575635 14.174206 9.951195 -11.013462 6.7487555 0.19312091 4.47088 6.4429345 3.2467418 0.83212817 -7.845717 9.945293 13.860951 1.1850307 -4.9494014 14.542476 -2.3833115 -15.206153 -4.9292717 12.6833515 -4.9396315 -24.121536 21.545181 4.793077 12.228118 28.861048 23.458353 -1.4001127 -4.373429 -10.484947 3.1159544 13.16388 3.5271988 5.4124603 -7.732414 -15.507865 -6.268548 8.492286 21.633577 -10.505466 -2.3385925 11.966532 -0.37085068 11.01565 12.606957 -3.193161 14.557116 6.6949053 -11.016497 20.384846 -7.649357 -13.46114 -9.278543 7.5307727 9.759026 9.548506 -9.877318 -15.383349 11.914344 -26.311882 -8.486816 13.250015 -2.9685779 -4.0397496 -7.956076 2.359531 8.970005 -6.239854 -22.785307 11.845784 6.103763 22.587019 -7.6498857 3.4220042 -6.526634 11.882463 0.99296296 -18.614996 1.0966614 -1.1084602 -17.601309 6.210601 15.550046 -4.2784133 -5.1299205 22.362865 7.269023 -10.487007 4.051091 -1.4391061 7.4236135 22.657246 -8.259167 1.0987179 -21.838562 5.3414483 -19.71049 -5.2552896 7.2323003 -6.520539 8.533257 0.9484983 -3.9076962 8.88155 -8.870341 -9.913646 12.865073 23.2458 28.599945 11.840064 -2.4664183 6.4713907 6.442032 -16.808128 -13.762749 -16.268072 -3.3976889 -5.571318 -9.628888 12.395879 -6.9779625 -2.5743272 0.725004 16.90897 -7.0037007 29.92036 3.8365173 20.565557 0.58953685 -4.5274463 -21.047846 8.117353 4.5754886 19.71017 14.965762	Cobalt-precorrin-6A(7-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-6A; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-6A.
21206	1.1519511 1.7146888 0.60571456 -5.688465 -0.26274022 -3.7855053 -2.1565757 2.57855 -3.8361092 2.0146148 3.5823965 -7.0305915 1.3849094 -0.32873636 -1.5543458 -3.3102143 -0.58961356 2.0970435 -5.9719934 0.6642864 -3.82894 -2.0817907 0.30603 -8.085669 -2.5623434 3.2173665 0.18522656 6.8682804 -4.0721083 -3.7162545 0.95282805 -3.8398829 -1.7475306 4.8745003 5.0414352 3.8856955 -4.208851 8.184516 -0.97756416 4.91743 -0.8626225 -4.6436214 -0.8475744 -2.3427584 -6.5466843 -1.7112691 -1.750292 2.2268147 0.31955862 5.656655 4.569194 1.3638389 3.183045 4.344621 2.622076 -3.710424 1.6349236 -1.59628 -0.4547209 -2.425391 -2.2020867 -7.7539363 1.0094794 9.45494 2.8565288 0.41472122 0.5804775 0.091019 2.5539837 -0.648192 -1.0305058 0.16797023 -4.1229253 3.300491 -1.6348356 -0.602514 -2.2118058 5.0440803 1.0130312 2.466668 -4.867895 -0.69066286 -0.7548748 5.0272903 2.6063704 -1.128293 1.8793757 0.98614407 9.015589 -3.311673 1.034259 4.419736 3.3770127 -0.094433114 0.83656394 1.0827461 0.98314005 0.8749035 2.92985 3.8069792 2.8016295 1.7679247 -3.52574 -1.3269205 -5.536055 3.63671 0.57917315 -0.4512413 1.217168 6.5565214 -3.1722472 1.6321157 -6.533213 -0.7175316 0.45590276 0.031636097 0.022889413 3.0732312 3.5022554 5.772518 7.4532814 2.462673 -4.189756 0.27196234 2.5369663 -9.755724 5.56293 6.583618 1.1201535 3.4166234 8.677897 -4.4890003 -4.1486177 4.045193 3.9245017 -1.3592772 2.3260064 3.0728495 9.5425415 -0.0022184476 -5.445704 0.7305423 -1.7526197 2.4937122 6.818673 -10.674409 -3.4090257 6.0381713 -5.1131887 1.7056051 0.8840964 -0.3808071 -6.1458573 3.2506034 -2.3043082 1.2333058 3.8120947 6.8220134 9.688533 -1.157832 -7.3552527 1.2389177 -3.6191764 -5.7979803 4.0309405 0.19849186 5.1122184 7.3139653 -4.4759893 4.0693645 2.896035 6.983904 -1.8524023 1.9055308 -2.1726422 -1.7859762 8.925903 5.008794 -8.614211 -9.975615 2.1555943 0.8677114 -2.934567 1.5535723 5.305227 2.419802 -3.0658739 1.9576119 3.4935021 6.766784 1.3828335 8.384764 -1.5616584 -1.674633 -0.0029970966 -0.3219524 1.926336 4.1899724 3.3020477 1.5389925 -4.1196914 0.043623388 3.031061 3.943192 0.46831253 -4.5957274 1.4181521 1.054334 0.9952758 1.7787201 -2.6850653 -1.1263758 2.3646455 -5.888965 0.21757314 -0.258374 -4.4988093 -0.87623835 5.4137435 -1.5642118 -1.842175 2.997482 -4.0489354 3.4950254 -12.279828 1.7797511 -2.7905276 1.5147078 -4.67177 4.6402364 1.1567209 1.7266514 -4.1898923 -4.2766776 2.3337123 1.2831284 7.0907035 -0.21382573 -2.5877364 0.32364133 -1.5171974 -0.16727741 2.8894484 -1.8178335 1.3493342 1.7338362 1.4848807 -2.0197756 -3.4499495 3.405481 3.47588 -0.95706254 -0.77116615 0.28170493 0.83924615 -1.6531277 3.1084754 -3.7011082 -3.7538722 -2.1434367 0.895596 -3.6235223 -0.8949084 -1.9427187 4.4971437 0.72585 0.34956527 -3.328058 4.917788 -1.7853947 -2.808827 -4.08178 1.7129817 1.8499453 1.589785 5.1722374 -1.7210916 -1.7016592 4.821315 -2.935223 -5.77641 0.18591443 -2.7405822 0.1065864 6.0589666 2.5391152 1.2840797 -1.1125321 4.3522553 2.6405106 6.7770343 2.4495103 4.7710967 -1.7484978 0.9764991 -6.2028804 3.0122557 -0.3490281 2.0922253 4.7547464	Methyl 12-methyltetradecanoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-methyltetradecanoic acid (12-methylmyristic acid) with methanol. It has a role as a plant metabolite. It derives from a 12-methyltetradecanoic acid.
3014051	-0.31102058 -0.44988108 -0.7355462 -1.2921827 1.5246916 -1.7527419 -0.10872088 -0.62833744 -2.4517713 1.771492 3.4366562 -3.5317578 1.2630041 4.056585 1.4307294 -1.8781062 -1.843813 -1.8374552 -6.344418 1.443923 -0.8723078 -3.734229 -1.6617209 -1.1065818 -2.6744542 2.26893 -0.50136995 5.3220544 -0.61884755 -4.998148 -0.7185913 -2.7441661 -1.1254822 1.8234931 2.473654 3.1505466 -1.7239558 4.719253 1.2589021 2.5607297 -0.67652655 -0.4702444 -1.1388471 -0.117141604 -4.148583 0.3557608 3.1869974 -1.7418212 0.9958263 -0.11536619 3.1064124 -1.7995578 3.3266625 -0.3912314 3.820129 -0.95640326 1.4423794 -0.004103206 -0.48365054 -2.749114 0.21717778 -3.365308 2.2332492 3.961476 -2.3655481 2.280978 1.2416676 0.11067054 -0.40818092 -1.9830933 -0.4425146 2.1102448 -3.22973 0.595599 0.6276958 0.8990009 -4.603457 0.5653016 1.0471292 3.4973445 -0.853395 1.7041723 -0.7691872 3.322819 1.0721583 -1.6564071 1.1156714 -0.60629326 3.565646 0.4529398 -3.4326525 -0.1065324 2.1723993 0.26285753 -1.6191665 2.515122 1.9133961 1.4327239 -0.20454566 0.7746089 0.8715582 -0.5842547 0.98160845 0.3912372 -3.9538128 0.2211788 -1.69548 -2.452748 1.6510469 4.0406985 -3.1213965 -1.4063096 -5.179855 -1.0104303 1.1279945 3.6478345 0.541058 2.8005538 0.5505519 2.2452385 2.1742806 -0.37810224 -0.06022188 1.4250047 0.30025357 -8.248105 5.773735 5.2862635 -0.58307433 2.8602333 3.3289406 -2.1562686 -3.1892984 1.1694443 0.72337735 1.9516335 0.12793067 0.36859912 5.683603 1.3623166 -2.5216222 1.7647251 0.2711301 1.4668722 4.976092 -4.555975 -0.06344113 2.2868037 -2.6326737 -0.118154585 0.5569028 -1.6574262 -7.225871 2.0749943 -0.77422464 0.69655097 -1.2474312 2.2027714 4.6407723 -1.7570273 -1.877136 4.015071 -1.3159348 -3.6627946 1.3669752 -1.3825052 1.0073831 5.480175 -0.53340113 1.8462163 2.1424658 5.237363 0.76471394 3.849715 0.5573246 -0.34802568 6.8931093 2.6045775 -3.5031474 -3.7982333 1.7077292 1.0617793 -2.3898103 -4.064523 2.515228 1.3413988 -6.579949 2.61518 -0.6339861 2.0196917 5.783001 4.791452 0.60231155 -3.2290406 1.1705788 -0.8806506 0.2486031 2.5256886 2.1434085 0.6903267 -0.38787398 -1.1470839 0.5310786 0.07953043 1.006867 0.39022094 0.87381786 -1.5201602 2.654697 0.42902604 -0.8661737 0.37573564 -0.18209434 -0.58620185 -0.12204832 2.6103265 -0.7672969 2.5832095 1.9700285 0.07904935 0.500966 1.9917864 -1.7346514 -0.9572035 -3.8135355 -1.0561433 -1.2926433 0.08341211 0.36543986 1.4500159 4.909343 3.0908828 -1.4255357 -3.0340161 3.0560017 1.0758837 1.2012575 -0.42595795 -2.4876244 -0.8212173 -0.7469072 1.3602848 1.5365958 -0.73218715 -0.2459287 -0.27738294 0.10332336 0.62994736 -1.5634354 -0.42959297 0.008166683 3.767994 1.7119244 0.58991414 -0.22047274 -0.24239028 1.7795318 0.6923659 -1.1310244 -2.1076348 1.9826375 -1.9483358 -2.7136478 -1.9575421 2.4236639 2.044308 2.0740137 -1.3874313 3.0622048 -0.04967249 -1.9602976 -1.3547038 2.7298741 4.4432383 2.5115047 -1.1854624 0.45299965 1.4813881 0.15158165 -4.0666656 -2.418592 0.03292069 -1.1268182 2.198995 1.6822034 0.54351276 1.7486789 0.680763 0.9456022 0.2231381 5.138882 2.540273 2.2288742 -3.0538645 1.3868148 -4.7904115 -2.204389 3.6733336 1.909562 1.0375775	Acetyl-beta-methylthiocholine iodide is a quaternary ammonium salt that is the monoiodide salt of acetyl-beta-methylthiocholine. It is a quaternary ammonium salt, an organic iodide salt and a thioester. It contains an acetyl-beta-methylthiocholine.
53297413	-0.8484961 3.7542017 -0.5970886 -6.2273417 -0.96061295 -6.621389 1.1779019 4.16846 -3.4961698 1.4047704 2.8717756 -6.042037 1.9579413 -4.554353 -1.11096 -4.910157 -0.6892988 -0.8510728 -7.163161 5.250624 -6.3802543 -5.988472 -3.85134 -7.486459 -2.5526168 4.2818623 4.2061005 2.7170038 -3.9669209 -7.9159536 -2.0145774 -3.1296234 2.1896574 7.385222 2.6143725 4.8235426 -1.2607218 5.7162437 2.3014638 8.809519 -3.420913 -0.89125764 -0.35539338 0.17870304 -9.100136 0.9684791 0.4701196 1.3677381 -4.2952056 4.5220847 5.4858522 2.3283453 1.1437172 5.0513983 5.4514494 -0.118792556 3.1129127 0.7168064 0.016114607 -2.824031 -0.5843536 -4.493542 5.7951746 5.646796 -5.672442 4.1769896 3.6987555 2.2132175 -0.18980338 1.4910884 2.3604326 5.5022254 -6.1416326 0.3572402 -4.0349865 -0.6600452 -4.076883 -0.71965235 -0.08276403 4.846646 -7.2332034 -4.756929 -1.975764 5.226895 4.300859 -3.844506 -1.58273 4.3663745 3.8045604 -0.0045124292 -0.9039194 0.9796335 0.10426095 5.3778596 -0.4735809 0.8326915 1.9270947 -3.1611814 -3.520975 1.3623595 3.1448147 2.6826017 -3.8959029 -3.5393422 -0.79628545 -2.7631657 -2.4980097 0.4581324 -1.5167476 4.9921627 -4.13551 -2.4188395 -5.2523475 1.0951961 -0.9093158 -1.347139 1.6874914 3.4021327 1.6071763 5.5115743 1.507329 -0.55847204 -4.4463544 -1.3934002 2.0630348 -4.8095613 7.768522 7.601489 -1.708636 1.9928759 8.289455 0.6591872 -4.252362 5.1821895 5.805054 -2.0111415 -2.1326206 -0.5311385 12.205935 -0.0405382 -0.29355687 -0.69014764 2.6823056 6.6074047 9.022586 -9.184122 -3.0383735 5.6795406 -4.627602 1.1943175 2.9932706 -1.2265353 -4.4392204 2.2201955 -1.1238136 1.1552324 7.0249767 4.791652 5.478683 -3.148276 -9.051479 0.64949775 -3.0127182 -4.2569113 1.6251023 -7.723753 10.1833935 4.3230033 -4.786561 0.95123315 -2.5051503 2.5474684 2.4769578 1.0262742 0.1658388 -2.0247464 11.428446 6.533709 -7.429476 -9.024487 5.6711392 -2.789656 -5.4186845 3.0265617 5.529538 4.952564 -4.0033455 0.023378104 3.4114058 4.420545 7.0759006 6.7090926 2.2322345 -4.5719414 -2.8984594 1.5894659 3.3152363 3.0829725 2.801488 -2.8925042 -5.830954 -3.000095 2.522267 4.6640587 -1.5402299 -2.664714 3.9503853 1.9327083 3.9272642 3.570198 1.393737 2.282615 1.2525649 -1.6449056 5.1792183 2.2920518 -7.959067 -0.41270822 5.027558 1.7213056 0.25520724 4.259458 -4.312043 4.1793623 -9.384676 1.2205157 -2.7789607 2.9720669 -5.9679937 4.007462 0.56421155 3.2340083 -6.943812 -3.9225318 2.1148639 2.1666448 4.16014 0.37219054 -1.2068006 0.17966689 3.627233 -0.5234269 -1.4301456 -0.48205146 1.0360398 -4.740647 0.2648044 -2.3293784 -5.2875996 1.7656337 7.8845887 2.4716628 -0.31685984 3.339431 -2.876631 0.24910775 7.7494874 -4.131058 1.0686967 -1.717571 1.3551974 -6.630389 -1.7587887 -0.48507282 1.777524 0.36002204 5.168081 2.3110397 6.904634 -4.18089 -3.417317 1.562754 4.935006 5.3173213 6.4413385 -1.1428937 -2.0922213 0.09453262 -2.3664794 -2.4430697 -4.8895063 0.35878375 0.7480924 1.3424424 6.6462827 -0.8840182 0.02229599 1.8578659 4.4594116 -1.3459297 10.922731 -3.0444472 4.920215 -2.6989844 -0.68722975 -6.0548887 2.0766206 0.840069 6.274121 2.4072905	Glutathioselenol is a glutathione derivative that is glutathione in which the hydrogen attached to the sulfur is replaced by a selenol group. It has a role as a metabolite and an Escherichia coli metabolite. It is a glutathione derivative and a thioselenide. It contains a selenol group. It is a conjugate acid of a glutathioselenol(1-).
121892	-0.41731787 6.410472 -2.2146342 -4.8286114 3.9242668 -5.868095 -8.161561 3.88537 -5.3701253 2.9323163 6.456087 -6.0324636 2.4512436 4.2495933 1.848763 -3.3612866 2.9248586 0.005766377 -9.111094 4.140642 -5.892694 -3.0716965 -1.0755777 -7.2947946 0.06706077 -0.84135133 1.2787412 5.337587 -2.5514956 -5.2620363 0.014539219 -1.9108192 1.8881944 4.6633153 -0.23370746 5.8943195 3.0263603 4.4454155 1.2369356 0.38836527 -3.7564142 2.6289737 1.7033072 -4.6946726 -3.469902 -3.4174821 6.6189055 -3.3589363 -1.2704057 4.786064 7.0692425 2.282308 3.5811958 3.5973563 -1.712471 -2.2256372 0.29446 -4.7198687 -4.5854287 -1.1020298 0.6391423 -0.21162531 0.110382505 1.2131207 -1.087991 3.3542886 1.428864 0.4329515 -1.1687553 3.5549853 0.31802624 1.4587817 -3.3214307 1.8530072 -3.5322688 0.585329 -3.2270017 4.8343706 6.5891128 6.477168 0.4488436 -4.212963 -0.60084075 1.715823 0.47816846 -2.5465226 0.38602436 0.42152372 8.921387 -2.7223144 -3.3596997 -5.054841 -0.60007685 2.0024664 1.8359957 0.97132385 2.4084697 -1.8129375 -5.9286623 2.0547879 -1.3577565 -2.692979 -4.8920197 -2.0947146 0.9656409 1.0076354 1.6248794 -4.5656476 0.80632627 4.1638947 -6.0031643 -3.9049706 -4.779105 -1.6295011 5.104471 -3.7578223 3.5586264 3.3848076 0.42274058 5.922332 3.1652293 -3.8374426 -5.307954 -1.6419848 7.933687 -6.2667446 7.2765 7.0163198 0.30287346 3.3946826 8.147762 0.450343 -7.588771 4.9865484 6.458845 2.8684964 -3.9113617 -3.7546804 3.9827557 4.687076 -0.79899937 -1.6648785 0.025849164 3.3170047 8.890577 -8.909652 -3.1230433 3.776943 -7.713978 2.15863 8.635199 -4.250772 -8.412472 2.1702926 -2.9902966 -0.7576604 5.246144 1.8787633 2.5877094 -7.0196543 -3.9348063 -2.996612 -5.666939 -3.4762144 6.6756463 -4.1698327 10.826827 4.3532295 -4.41301 -2.7648659 -0.46401504 -1.7422923 7.8867774 -0.5236784 4.7781734 -3.8936923 6.6231565 0.99100506 -6.6215377 -1.140805 8.835248 -0.78473866 -3.3931956 -0.59637815 5.803835 2.0360935 -5.8740935 1.9951112 -0.493771 1.9320173 8.337874 -1.8946215 -1.1192178 -2.8694432 -4.057483 -2.3349097 2.2537556 0.9474819 0.52759415 -0.8451721 -0.60685897 -9.287666 0.9498137 2.8013542 -0.8168302 1.6398721 0.65764076 -1.1053038 6.7283235 3.63847 -3.2685292 7.7325044 3.384489 1.784309 5.5764146 2.9865036 -4.71195 2.9637606 -0.96598244 -2.3401155 3.0139894 -7.55325 -9.782995 -1.3424791 -8.702058 2.2339175 6.3439264 -2.3798683 0.8847142 -2.6187093 0.93454427 9.917356 -0.1231282 -4.7963877 -2.178639 3.4152296 0.98092437 0.9655603 2.8522213 -0.44969988 2.5702014 -3.2255337 -1.8916347 1.1762815 -0.52469283 -3.396776 5.300278 -0.24462475 -4.248655 3.6619143 3.5022306 5.9887195 5.965129 -1.261123 -5.965451 -0.36223188 4.739664 -4.683522 1.2526155 -7.0310187 -0.32953754 -2.9181144 -4.8310738 3.3637862 -5.326421 -1.1660254 -0.8950261 2.6423335 1.9752061 3.4703443 2.048258 -0.020548493 3.344883 6.045632 10.891823 -5.530799 2.8483596 3.960791 2.7592654 1.1981748 -7.2412977 -6.538921 -3.1523917 7.3748727 5.4379354 -1.0979793 4.5017323 -2.2873468 3.501546 -2.3888574 4.4853125 0.8486106 7.4117312 -2.4459736 2.8652263 -6.118633 1.9285065 1.9728359 -0.9486249 4.4803185	Ezogabine is a substituted aniline that is benzene-1,2,4-triamine bearing ethoxycarbonyl and 4-fluorobenzyl substituents at positions N-1 and N-4 respectively. An anticonvulsant used to treat seizures associated with epilepsy in adults. It has a role as an anticonvulsant and a potassium channel modulator. It is a carbamate ester, an organofluorine compound, a substituted aniline and a secondary amino compound. It derives from a benzene-1,2,4-triamine.
440647	-1.6468213 3.1061263 -3.0404856 -0.11058983 -2.6102574 -5.1970477 -1.7555237 2.0596132 1.8225129 2.5222704 -0.4855985 -2.965498 0.006969586 2.710783 2.5119543 -1.3472984 2.1042678 -1.3772615 -5.864378 4.927861 -2.4468403 -5.969291 -2.789578 -3.147791 -1.6518528 0.14860885 0.40652674 2.4202845 -1.0827758 -3.9064496 -0.12273109 -1.6613724 1.870781 4.103922 2.4379532 3.4983118 0.7943955 2.133089 0.9663864 2.5165465 -2.6233792 3.3585 2.0455537 -1.329961 -0.6362969 -1.0685856 1.2497269 -0.85218775 -1.9754603 3.4783456 4.3610387 -0.9210303 2.1349242 2.2373366 2.59372 0.4225008 -1.8478087 -0.82435435 0.12693895 -0.42219028 1.2375517 -3.4213786 -1.1916978 2.3658667 -3.2845674 2.3220649 1.8240466 3.1113546 -0.67841554 0.18035941 2.4250205 1.4245805 -2.9996672 -0.7888954 -1.0019634 -2.429211 -3.9791777 3.255626 2.3500302 3.6364834 -0.92419964 -2.4217927 0.8266411 1.7002482 1.7042392 -2.2563515 -0.27892032 0.3156196 3.6345704 -1.0825738 -0.52582884 -0.18273509 0.22909658 1.9736803 -0.44409406 0.123126656 2.0607824 -1.1458453 -3.1252494 -1.3138154 0.38279057 -2.8198903 -4.6870236 -1.2134184 2.2626963 -0.42490774 -0.4757219 -0.88603294 -1.2346948 -0.08357634 -0.81615484 0.59672135 -1.2669495 -1.2512237 2.4917445 -1.4871852 0.49555194 1.2264599 2.5358596 3.4535105 1.9209175 -0.6884075 -3.0229588 -2.196638 1.8309174 -2.866025 4.7158484 3.0340183 -2.3510425 1.4988859 3.1590433 3.2104168 -4.7443514 2.1475005 6.0804863 2.1328182 0.6456576 -0.82582587 5.8082476 4.4692364 -1.1804181 0.12121266 -1.1270041 1.3729002 5.913489 -5.0537024 -2.391827 2.0341923 -2.7328098 1.0921639 2.3568351 -2.3800921 -4.9363346 1.3532454 1.0467308 0.17029935 6.1468954 1.5868574 2.1808708 -2.1313987 -3.679527 0.18275738 -1.0550196 -0.07030608 1.8996897 -3.0920932 6.9324975 1.66725 -4.5988283 -1.2225579 1.1611872 0.9554856 4.003629 0.08465923 0.23407991 0.050399244 3.6667397 3.7811947 -0.41868007 0.778203 1.2761753 -1.2659606 -5.012985 -0.71820325 0.87951666 -0.681517 -3.311839 0.6571112 0.8746376 0.7091879 3.005628 0.82621825 1.2399344 1.2427402 -1.7811538 -0.10038486 3.1410358 -0.4241904 0.7606245 -0.34565967 -2.443337 -2.7509532 0.14760084 4.4163184 -1.079935 0.34158427 2.7692823 -2.1172037 2.7938476 3.3215082 0.33712852 2.3948283 0.19728445 -1.4983791 2.8281198 0.30605173 -3.3470213 -0.4385956 2.7910328 -2.1522732 -0.07114863 -0.69635165 -3.66082 2.733144 -3.5695791 -1.7666196 -0.9939328 2.2553105 0.02491045 -0.67030776 1.9981576 4.095627 0.6999889 -1.748211 0.29032105 -0.0032821 1.0395967 -0.094415516 -2.0684772 -2.0271327 -1.6960604 -2.3385348 -3.190567 1.4968814 0.30842626 -3.7488022 1.7295349 -0.14444721 -3.1161506 -2.2290328 3.8056703 2.0123806 -0.9877827 1.5862273 0.21791278 0.83019847 3.0711021 -3.5214405 0.9618602 -0.88310856 -2.3016527 -2.1439202 -1.9123029 -0.22779174 -3.2770433 -1.4494494 2.6617997 0.043898582 1.0344719 0.0036965758 0.32799494 1.3444257 0.92505395 4.4096403 3.4543998 -0.09099251 0.540176 1.419394 0.3022778 -0.11020218 -3.204632 0.08438443 1.641508 2.0492916 3.156835 -3.4116762 -1.2130382 0.4227413 1.5027329 0.8506568 1.8569266 -2.0925114 4.52785 -0.49114475 -0.15625352 -4.7179074 2.8563805 -2.366639 2.077873 3.7944748	4-carboxy-2-hydroxymuconate semialdehyde hemiacetal is a dicarboxylic acid comprising 2-hydroxy-2H-pyran having two carboxy groups located at the 4- and 6-positions. It is a dicarboxylic acid, a member of pyrans and a lactol. It is a conjugate acid of a 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal(2-).
5284585	-2.4576232 4.621653 -4.621221 -2.1484451 -1.3510039 -8.142358 -6.2872314 0.8057334 -2.5286505 1.7685721 3.7389035 -5.2375255 -0.34413493 2.190979 -0.41732585 -0.9842604 2.4228933 -0.41562152 -8.099629 7.0237164 -5.6270075 -4.4915743 -3.5504985 -5.7431035 -1.008685 -0.7812741 0.6527306 5.728764 -1.9446065 -6.529251 -1.1816233 -3.6913042 3.1343641 6.1660957 2.7936904 4.8130503 1.5960653 1.2766505 -0.37603217 3.5700438 -5.547216 3.3361232 4.394724 -0.6466867 -5.362598 -2.7924914 5.946274 -2.9257407 -4.0003886 2.0484023 8.089528 0.9618101 2.3321261 1.8718263 0.19237247 0.38429454 -1.1799575 -1.2979276 -3.1916637 -1.3882602 0.52593935 -2.1847074 1.166514 4.420501 -4.4557085 4.606973 1.9625151 2.9523675 -2.5976448 3.1970453 0.2311433 6.3236217 -4.4226313 -2.4344714 -2.1145976 -2.4912546 -4.732913 5.054053 5.3161497 8.6025 -2.2900722 -5.1577487 0.2528846 4.3501143 0.43077317 -3.8995814 2.9785838 0.70004725 10.008588 -2.495529 -2.36447 -4.2889705 -1.3444474 6.075074 -3.580845 3.8335476 -0.14674088 -0.8941704 -7.3714776 0.15108621 2.099592 -3.1319752 -7.122177 -2.5228133 4.8670673 -2.0036376 -1.6196754 -2.9894602 -3.4134738 4.4148726 -1.2096481 -4.9660645 -4.782124 -1.9623624 5.91886 -3.8329816 4.1522737 3.0114594 2.3675394 4.876197 -0.6256526 -2.843733 -6.1274505 -1.8319461 6.294726 -5.2209787 8.003098 5.718555 0.08812026 2.3369203 7.235348 2.4447446 -10.065099 6.279396 8.872356 0.7535069 0.08559874 -2.0572498 5.8130016 4.040123 -0.7191822 -1.2145227 0.19818848 3.5498137 10.521725 -5.7000656 -3.479863 6.9886475 -4.3577695 -0.22662216 6.2882094 -4.34668 -8.659774 2.1676962 1.0888777 -1.0416985 7.230854 1.0538418 1.4940642 -6.620001 -5.5222116 -1.4980353 -8.38918 -1.6571395 0.44655252 -7.6518407 15.008419 4.168494 -4.9806495 -3.5204127 -3.0449953 -1.2185677 8.847153 0.21565999 1.5488896 -4.377965 6.2753563 4.6091385 -5.5936394 -0.43471977 5.7047534 0.10124236 -5.17988 -1.8531674 3.6430788 -0.5807184 -5.0743365 2.9478085 -0.019936204 0.95125836 9.356757 0.33525673 2.972944 -3.5607955 -5.0838113 0.5812535 4.6466255 0.3415871 -0.025441762 -0.45650703 -1.0113252 -9.152302 2.5217445 4.9830127 1.8059583 1.3139577 4.1206665 -3.4602706 4.704917 3.286429 2.637787 3.0405836 1.9842887 3.0659666 4.637733 2.9675326 -5.261551 0.2511079 0.14186162 -1.1144373 4.180919 -5.0680985 -5.193499 -0.859646 -9.015959 -1.1587975 1.977402 -2.284761 -3.5133555 0.68403494 2.5284216 6.4615083 0.33003825 -1.1751568 -0.66256785 1.1963768 -0.109581694 -0.022556223 -0.05634535 -0.7176583 -0.7531471 -5.8459444 -3.3818233 0.39846617 -1.5334766 -4.377689 3.257097 0.5295094 -5.447155 -0.37726223 5.4868207 6.4716616 1.035538 -0.6351584 -4.8499565 2.9035301 5.5606956 -4.366754 2.4281852 -3.3333073 -2.743044 -3.1071377 -5.36538 -0.1594541 -5.5144725 -3.5743 0.53988045 3.4157643 4.1962314 2.3262143 0.8102965 -1.8855591 1.3205854 8.216944 8.662915 -4.5444894 0.46518663 1.233616 -4.232596 -3.6085997 -8.136751 -5.0322714 -3.1120274 5.1434307 3.8487775 -3.4140038 1.0153599 1.6188575 3.5265746 -1.0815365 4.568448 -2.0318916 6.451757 -2.8714366 1.7875135 -7.5883083 2.374652 1.6625767 0.77412164 5.6439033	Loracarbef is a synthetic "carba" analogue of cefaclor, with carbon replacing sulfur at position 1. Used to treat a wide range of infections caused by both gram-positive and gram-negative bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It is a conjugate acid of a loracarbef anion. It is a tautomer of a loracarbef zwitterion.
25244946	0.467048 2.6828892 1.4437906 -3.6128926 -1.4589319 -5.2591553 1.2500527 2.8311946 -0.45637465 2.289208 3.7703686 -3.5819278 -0.23181857 -0.9622641 -1.2875755 -3.2624657 -1.1406181 -0.98428226 -3.3807108 2.3611069 -5.5666895 -5.09626 -4.6177745 -3.2472649 -2.9058683 1.2781345 1.9348993 2.2654138 -1.7035916 -4.307194 -1.3499026 -2.9384804 0.3551829 2.6448712 3.2512267 2.184444 0.13236593 2.8158045 0.29128528 4.873014 -1.8052121 -0.08089164 -0.8642234 -0.76242775 -4.1495805 1.7123811 1.1321646 0.6824786 -2.53231 1.6775484 5.849085 -0.61579406 1.8392239 2.8584127 5.2621613 -1.0958803 1.9938134 -0.34200016 -2.2870157 -0.7939498 0.9084487 -1.6532872 3.12145 2.0941904 -2.4265199 3.431087 2.760432 0.6905955 1.6460017 -0.6731363 0.9931931 2.6998305 -6.323071 -0.015562698 -2.7678812 -0.5635363 -4.2033954 -1.1725348 0.13064851 1.6260552 -4.299849 -3.6029444 -2.2649195 0.9130572 1.6998992 -2.5461216 2.1207175 3.6191468 2.2843006 1.6359383 -0.9810307 1.2585254 -0.22877988 1.9772806 -3.0037317 1.3777736 3.6346076 -1.3254275 -0.38480884 -0.042252645 3.0914757 1.6428722 -3.2772648 -2.3168728 -2.5096767 -2.3187306 -1.2653561 -1.257055 0.9442373 4.8875327 -4.380142 -2.1592188 -2.839876 1.4412024 2.5595448 -0.64346594 1.2962108 0.124055535 2.5615265 2.442109 3.6295943 -0.35874665 -4.1804833 -0.9183958 1.3040396 -4.164518 6.474267 6.4660897 -0.037293382 2.4568365 4.836185 1.2068446 -4.8699617 4.0832386 3.1654267 -0.1396535 1.5373214 -0.65841603 8.26684 0.36127216 -0.17950211 -0.755702 0.23272666 4.4474835 5.3675294 -6.1762567 0.50892586 4.3263836 -2.5254567 0.26839536 0.580411 0.94802374 -5.105966 -0.47717524 1.1068648 0.19800432 4.6719327 2.781942 4.2249117 -0.44268212 -5.2802505 1.7092817 -3.1230993 -3.7398963 1.0674448 -4.862144 4.7843 2.4808896 -5.5038333 1.2853057 1.2664609 4.391523 1.2926881 0.6824263 -0.4121669 -3.0511858 7.319598 5.6649127 -1.2967099 -6.0508523 2.3706498 0.17603159 -2.8923206 1.3502681 1.4306648 0.35259223 -1.9910944 1.1976922 2.4432201 2.155586 4.1639814 6.0335393 1.4487325 -1.984886 -2.7086997 0.648456 2.251884 1.1745223 -0.5101792 -0.843196 -5.165689 -1.8821447 2.5226433 4.7850337 0.20492598 -0.29041833 2.5442922 1.9859141 3.297524 3.8210802 -0.8404907 -0.7506335 -0.4828165 -0.59199286 0.55060244 1.2315887 -3.4655702 0.30865788 3.4495592 1.2214628 -0.7955633 1.4398973 -3.266338 2.2155268 -4.6234174 -0.98128957 -0.5966686 0.79488313 -3.489389 1.707499 -0.64237213 2.3670406 -3.8230014 -1.6143546 2.2553513 0.50816715 2.9584043 -1.8098186 -0.8566494 0.43996328 3.244479 1.1086553 -0.40912074 -2.4424517 2.8149981 -2.2211337 -0.24559359 1.0681536 -1.8133817 0.49741524 3.3343484 1.4761001 0.84073526 2.54041 -1.1585672 0.36166617 2.7421072 -3.1793036 1.3069261 -0.10665898 1.354777 -2.4526207 -0.0019581318 -0.8961503 1.6458912 0.73021793 1.1790355 1.5363472 3.9288685 -2.7013137 -0.9386876 1.5123245 4.142077 1.9405541 4.6462336 0.00045575202 1.3880961 -1.7593765 -0.91250765 0.37372914 -1.6091437 -1.0427387 -2.6154196 -0.076722905 4.265976 -1.5719906 0.77518266 -0.591272 1.3731099 -0.22384207 7.096962 -0.13819382 2.648339 -3.4103072 -0.797162 -3.8216307 -2.0149496 1.3605965 4.0493054 1.4086041	N-acetylphosphinothricin(2-) is dianion of N-acetylphosphinothricin obtained by deprotonation of carboxylic acid and phosphinate functions. It is a conjugate base of a N-acetylphosphinothricin.
72193648	-4.8941474 11.776163 2.5539422 -4.2303734 0.15985934 -29.793549 -9.756922 2.2074282 7.8947754 6.0000715 15.02788 -19.226261 -4.7882166 24.57599 15.256996 -3.3739617 12.5716915 -5.036611 -38.9442 18.404577 -8.766447 -18.266907 -4.962093 -14.882818 -7.2879066 1.6041093 1.0285629 19.81657 -3.1325617 -8.418492 2.6342638 -3.52747 9.905028 13.0758505 16.62194 5.754405 -1.0534564 10.832624 5.2758427 -2.666328 -10.480005 6.459635 -5.0388155 -11.37221 3.022504 -5.6905446 11.143408 -3.3132474 2.6045423 24.71915 16.359238 -3.3592787 10.426014 6.3816504 10.25024 3.0849028 -12.656368 0.6746301 -7.566705 -3.4335926 -3.4209507 -8.943068 -4.8339176 8.208226 -4.035811 -2.1375372 4.9293237 6.265237 -0.73598236 -1.6443206 6.614189 1.4646591 -8.542243 6.5163364 -4.3055997 -10.208306 -25.919773 27.58035 11.572022 14.365344 -5.3855352 -13.992091 -4.0563188 2.1951118 5.2135077 -3.1845322 2.4865572 -3.1666956 21.533203 -9.933346 -3.1587248 -11.499308 0.41976 1.6039227 3.689916 -3.0819197 10.52863 2.9693756 -6.7557764 -2.6981623 6.8445525 -12.312082 -21.359953 -3.7414253 13.5253315 7.566071 0.80530196 -7.9534826 6.495481 1.4737315 -11.577226 2.056583 -2.566306 -4.452092 23.628288 -12.496225 -2.6583238 3.2201612 12.562323 15.918027 15.977928 0.9154349 -14.883885 -7.5233665 16.361551 -27.517017 20.432142 15.532524 -18.39356 9.529004 3.4324121 4.7013283 -21.030476 12.315058 32.42893 12.7265415 2.762261 -8.724918 16.38386 22.93052 -10.296339 -2.7091227 0.29078624 9.81599 33.06705 -17.072578 -8.937118 12.852267 -18.29841 3.0933318 20.667606 -2.1070635 -29.844666 7.2136087 -6.173958 10.591453 21.529139 8.101451 16.333672 -16.977272 -20.280624 2.913615 -7.373059 -5.920006 20.996025 -7.44907 38.25954 15.535959 -11.5782385 -6.911647 6.7620893 13.89029 15.5375 -4.979604 1.608287 0.21855447 16.804262 10.776809 -9.370515 4.4970098 -1.0521576 -1.936323 -21.983168 -6.2448783 7.2365375 -7.242348 -6.837796 -2.311343 0.8178141 1.1743072 12.163517 2.2678921 3.8614397 5.58803 -8.248763 6.3208995 8.50546 -3.284802 0.37208652 -0.45215857 4.48427 -11.722253 7.678923 14.665113 3.6720197 -2.5709 -4.47347 -3.3153625 8.117096 9.774954 -2.0072718 7.655777 -4.1821475 -4.4307566 2.590691 8.684039 -2.4820278 7.2779655 3.462094 -10.357709 2.9683857 -13.34181 -11.138231 4.9078565 -11.917389 -9.217858 3.3764613 -2.904936 5.983097 -4.6023364 8.247964 17.670378 5.2682333 -2.3577619 -8.949258 -0.2235018 5.846497 0.6503544 -11.757627 -9.021132 -3.127993 -11.73411 -8.140823 -1.6234047 9.995234 0.3151545 4.7272315 -6.182508 -6.6125526 1.3858662 3.5656374 12.616495 2.1542792 5.162157 -0.10715139 5.5024705 4.2177005 -20.110792 -4.021963 -7.399205 -7.021834 -13.2167635 -6.0767817 6.282787 -10.264731 -1.7571175 3.9304926 4.7493925 6.7630887 7.1606174 5.7541027 -5.523923 1.3949603 15.973524 25.403803 9.116183 6.766332 3.9824033 9.871749 2.7834468 -14.316798 -11.7175665 -9.222159 10.382234 16.270819 -12.299057 2.6330388 -5.7397823 19.539553 5.8393445 2.7931733 -2.102561 24.836706 -4.470933 8.207437 -16.81952 1.1941268 -6.867817 9.741156 11.381581	7-O-(6-sinapoylglucosyl)isovitexin is a glycosyloxyflavone that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a glycosyloxyflavone. It derives from an isovitexin and a trans-sinapic acid.
11538992	3.5148096 9.961335 -7.0613413 -0.6018861 1.8869002 -5.062767 -16.985126 -0.016386174 -2.6576922 5.704893 7.127606 -6.8795056 -5.56523 16.079681 -3.7169142 2.001319 11.4742565 -1.9044667 -12.225434 11.5000305 -12.510546 0.9600547 -4.1522098 -7.766591 -7.764641 -0.6377427 1.566078 8.529275 2.9543338 0.8838807 -0.34462628 5.5545425 4.202091 10.985702 2.4455535 -0.6257957 10.401125 2.2288027 -3.1005 -5.754579 -7.1788683 0.66259605 4.7910085 -0.53526497 -4.3623805 -4.2931514 7.1356 -8.791929 1.2868195 0.11345731 5.633917 2.2740982 4.5594406 -0.61448616 -4.5775642 5.2254677 -0.07550398 -4.961185 -6.8804398 -4.3952436 5.5298433 -0.98529464 -1.620728 5.489463 -1.2385662 -1.0653048 1.5680382 2.942712 2.2547445 4.193577 -3.920187 5.2486353 -0.17214647 -2.3148665 -2.8009663 -5.5553117 0.46356675 10.40237 15.885938 2.836805 3.680973 -5.5142083 0.24619381 4.3660455 4.3777122 -9.321505 3.7887235 -0.26809126 18.133146 -6.682706 -8.515912 -12.383858 -0.43563887 -1.2051547 -4.71392 4.9175916 0.6729479 -3.8357477 -6.2222705 5.137312 5.209115 -8.380462 -4.883561 -1.9065384 3.1360724 6.6566987 -1.095691 1.895394 -4.5320797 8.099253 -5.326452 0.42163208 3.656108 -3.7239704 7.043042 -12.137809 -5.322261 4.0698023 5.0054936 6.26321 6.0810046 -6.491901 -10.842671 -1.0088153 4.9773893 -7.4348083 15.526923 8.3707485 -1.9869128 6.0487256 7.5524735 -3.0609462 -18.713783 9.066083 16.329103 6.646053 4.329905 -3.4944198 2.8976479 6.6463556 -1.9676666 2.307584 5.1882033 8.923995 8.402887 -9.118889 -9.607025 11.38718 -8.538321 5.1413064 3.1707432 -5.5639973 -4.375216 3.9972935 -3.4544253 -3.2996185 10.250682 7.5696235 1.1002593 -6.5322785 -3.8853471 -4.0276237 -9.497522 -0.33718166 -6.983473 -9.533586 16.64476 -1.0653565 -2.956179 -3.560346 -5.3539305 -5.909984 15.007456 -2.7854438 9.193886 -6.0419765 5.057209 3.329473 -2.3438888 7.7795587 9.699812 3.5610332 -2.9810753 -4.520368 11.870144 -2.1189501 -6.0742555 0.9048879 4.8034725 5.1474643 16.298458 0.49089733 0.28987905 -9.378858 -3.1434891 -0.77818304 0.99529415 -3.8413796 -1.3300792 7.3935747 10.247435 -1.523643 1.6359975 0.9612025 1.200709 6.9556093 -3.080599 -4.5671916 5.8573656 6.4663143 -1.8199363 7.025817 2.6679509 7.237628 11.605679 6.3356204 -1.1340917 0.34830663 -13.0047035 -1.0826324 9.635842 -13.968193 -7.348048 -7.0957446 -7.401514 -5.9836082 1.4916583 -5.5079937 4.3699427 -0.97659737 3.5138838 11.364555 6.420191 -2.4223316 0.57844824 8.102872 -2.354264 7.939601 4.552946 -1.7292298 -0.121651575 -9.257191 -8.384527 10.316388 -3.4122932 -2.2122421 8.534691 7.179006 -8.510831 -2.3488579 6.409551 9.788874 11.818742 -0.30684438 -10.04552 3.8743677 6.221003 -12.590875 4.3601336 -7.315701 -6.0647707 1.453898 -6.490507 3.6929548 -12.335412 -6.6196747 -0.91618025 -1.3640316 3.427876 4.534637 3.4732175 -0.045106914 3.2460475 7.377351 19.174936 -8.657181 1.2851325 -2.2924685 -5.609495 -5.7141147 -11.564016 -3.3742862 -7.316393 6.60388 2.6489322 -6.5741076 -5.324662 -6.9544115 0.83047706 0.7949614 2.7105606 -0.89037484 13.606346 -3.5445008 4.4898496 -13.396376 2.9669285 6.174211 0.31151438 6.0991206	(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine is a triazolopyrazine that is a rigid cyclohexylamine analogue of sitagliptin. It has a role as an EC 3.4.* (hydrolases acting on peptide bond) inhibitor. It is a triazolopyrazine and an organofluorine compound. It derives from a sitagliptin.
14123410	4.3002357 8.450973 0.91297406 -5.893927 -2.1332953 -5.568806 -5.9149027 2.9262862 -9.151524 6.797 10.259041 -6.5573926 4.5646963 2.3428798 1.8707504 -4.174144 5.1697063 5.309343 -12.640519 3.0746932 -2.22566 -3.5091217 0.0037247539 -9.597647 -5.607003 5.09512 3.9583037 11.324535 -5.70485 -6.5700035 -0.4933625 -4.428869 -3.2485838 5.324271 12.322356 7.7089806 -0.34396577 7.8093486 -0.6072802 5.327241 1.4314718 -6.953694 -0.95478296 -0.7222692 -8.396727 3.512879 -0.625685 1.7926902 -2.541688 3.1350596 7.148927 5.724908 6.035375 5.919883 1.3013647 -4.9911957 -1.7676301 1.0076312 1.6705422 -5.1105766 0.6740815 -9.100687 -0.41096452 10.876933 2.7094998 0.81637365 2.4188263 -0.6213657 4.6511636 -8.230799 5.189139 -0.948279 -5.5010967 1.5673718 -1.4909942 2.7187154 -4.1971073 7.654448 3.9017708 2.9657 -4.3709083 0.5649762 2.5507603 10.183268 1.572181 -1.9596931 -2.1494086 -0.5297537 10.392011 -6.7481647 2.9004624 3.064487 7.5362463 -2.0608573 -1.2951674 0.91384923 -0.95994574 0.3093726 0.75239104 3.3822308 4.407906 0.73720235 -6.009134 -2.3732336 -5.99736 5.82893 -2.1144776 2.1332088 3.993038 6.1494074 -4.99707 0.6287264 -10.860472 -5.138836 -1.457363 0.840887 -6.874605 7.4812474 5.657703 9.700581 11.837364 0.8056368 2.5940692 1.5132829 7.5544415 -16.264034 8.33145 11.9207945 -4.845411 8.172346 9.782062 -5.6848145 -4.3281603 2.0368435 7.7971573 -5.553107 2.431444 0.50658673 12.305995 3.2400932 -2.89084 0.8636642 2.7641406 5.286788 8.549093 -14.921763 -4.3198133 8.192433 -7.3713446 -1.0657661 -1.4943669 -2.665442 -10.134781 3.530234 -0.90461296 0.2912601 0.30752388 9.002225 13.488268 -2.4478798 -10.67765 6.5769153 -0.4198704 -5.284168 8.374287 0.6908634 3.6347716 9.401485 -3.0017169 5.3070164 -0.11174806 8.873035 -0.8010398 2.86722 -2.2385113 2.9545956 12.212953 3.6963754 -6.700608 -6.2045608 1.6616471 1.6887689 -6.9404254 -0.065024264 7.061345 3.6705723 -4.7053275 -2.0465071 4.0176206 6.827553 2.7968311 11.156951 1.0064108 -3.2659483 3.5954278 5.677117 6.5433655 3.6062534 6.1253123 1.9886951 0.17395064 2.061177 1.6384994 -0.28279632 2.7189796 -4.691156 1.0919931 -5.033985 4.1155252 -2.2261882 -2.0040166 3.090414 6.93335 -8.572887 4.524226 -3.8543482 -0.24154063 -6.379684 6.5943456 -4.0811048 -3.2439399 8.885174 -5.1032276 4.5948668 -14.92757 4.3600445 -7.636678 0.11996861 -4.154397 6.0090003 4.037934 1.8235583 -0.25301582 -4.4256253 3.0437531 -1.6999801 7.671483 -3.3919744 -7.180098 -7.205595 -3.6048548 -1.8092983 1.9072874 -3.4731789 1.1306242 4.804866 -2.7036738 -0.5476972 -4.806112 9.897632 8.151922 1.3910131 -0.7072408 2.7832344 3.0045838 -5.799203 9.726538 -2.3329291 -8.401613 -5.08927 4.686301 -5.519284 -3.9730635 -4.089567 2.141141 3.3535073 7.955942 -3.9255612 7.864758 -2.7073774 -4.353975 -2.330801 -0.06572968 2.1121225 -0.57880396 11.677721 -1.3891662 1.7656804 6.586658 -4.8133817 -7.7550135 6.0046296 -3.1270776 2.0433435 7.492929 6.1196227 0.66365856 -2.8751795 7.651996 7.356862 5.7918596 1.5369924 4.9139676 -1.7732517 2.3842225 -1.8292562 2.0109568 1.8674309 2.6110177 2.1978617	11-HETE is a HETE that is (5Z,8Z,12E,14Z)-icosa-5,8,12,14-tetraenoic acid substituted at position 11 by a hydroxy group. It has a role as a mouse metabolite. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11-HETE(1-).
11828024	1.8111632 6.488716 -1.4635627 -5.4169607 -5.8873534 -11.856622 -8.923119 2.2936053 5.6505375 7.3008757 10.879103 -7.0158076 -0.909163 12.831096 6.20705 -3.4866917 13.116792 -1.635817 -18.408415 4.288343 -2.9611144 -14.493367 -6.4992476 -2.97378 -7.861517 -1.8747627 -0.7896644 18.50145 -1.6697007 -9.327611 2.423184 -2.2662497 1.0724168 7.716892 10.923073 1.6452757 0.39810276 7.267129 1.703629 -3.959398 -5.2331 9.07785 8.851674 -10.499085 -2.8660483 -5.6349792 4.814849 -0.5996914 1.6803603 9.884416 11.425859 -7.0296717 8.763496 4.516337 4.562745 6.024212 -7.1897078 1.3503327 -5.7027354 -1.6031845 4.794348 -7.3392487 -2.8911707 13.928739 -6.7366285 1.2706643 6.300515 2.0093992 4.6953483 -0.32338285 -4.180669 3.0665731 -11.185188 1.014231 -0.18949495 -2.8659813 -13.557419 16.160591 7.255154 10.428445 -4.9902077 -3.0174642 0.589098 7.806021 1.021238 -5.986131 4.69956 -4.7544913 17.851381 -5.942916 -0.2266644 -4.975655 -3.148996 2.4118779 -2.798278 1.6929998 5.686659 4.8107224 -4.74611 -6.198066 2.1851032 -12.122765 -10.553253 -2.5481672 5.8269243 6.336311 -3.7202919 -13.79281 -1.5889206 9.437283 -8.367362 1.0055827 -1.3500028 -3.2575524 13.744824 -7.337559 1.1246896 2.8145509 9.441277 12.59235 4.6226487 1.5091072 -4.4479256 -4.106307 11.515023 -19.625175 16.346153 8.782333 -3.0345583 10.383843 4.771785 3.8909817 -14.966951 8.912862 18.65381 9.142626 1.776225 0.20578825 14.45684 15.751989 -4.889316 -1.4039017 -3.2867692 6.0605636 12.910003 -16.965775 -6.233679 7.3008657 -11.979506 -2.4937472 3.281478 -1.15559 -17.588562 3.6226323 2.546697 -0.04677151 9.16017 6.0556397 12.266538 -11.655537 -11.997388 3.9291968 -4.963227 -8.876775 -2.3621626 -3.3063793 22.066507 10.546502 -15.00955 -2.9132671 5.680006 11.926611 5.92176 4.0329504 -3.732387 -6.0726 5.498899 9.760173 -5.286763 0.40881303 -0.77124935 1.5570097 -14.840894 -1.9884672 3.841355 -0.7274157 -11.130823 5.5483522 1.230835 1.5146953 12.640657 5.779576 2.6353462 -2.3756204 3.648843 -3.648539 10.485861 -0.6937205 0.19188529 3.9184887 0.3913252 -4.9659953 3.2147732 12.513109 0.076131 4.2232785 6.776041 1.7155188 8.514566 8.678509 -0.8486907 1.330167 -2.5577092 -7.3969913 2.9782276 6.0103745 -1.6043329 1.1677418 2.7678323 2.8017285 4.7507114 -8.449115 -11.374047 0.7764834 -5.2286215 -4.82093 1.1474477 1.4630793 4.6800966 2.9965363 4.500025 9.53414 4.165309 -4.0914636 -1.2163446 4.7803 4.363586 -0.0154313 -6.9452047 -8.371443 -2.8305967 -1.0601192 -9.914894 1.5212252 -1.5686171 -4.6169987 3.806434 3.729467 -8.314517 -5.9169226 3.3538675 4.97417 -0.5087615 -0.41309828 -1.9999739 6.869403 4.8561835 -8.255854 1.6907446 -3.3455875 -5.2329383 -2.616665 -5.5133214 1.7255304 -7.8280253 -2.70399 -2.891529 1.1278967 5.6138206 0.1612711 2.759568 -6.293403 1.3910091 16.57369 14.475798 -0.83897436 -0.04272385 2.1739745 -0.9623699 -1.7478031 -14.370135 -6.6345944 -3.7240672 7.568066 4.034088 -7.2909226 -3.747103 -4.1991434 11.419061 4.915596 9.557402 -0.4657001 17.651184 -0.76261926 -0.3492036 -17.458946 2.4957561 -3.863008 4.032403 8.534286	Pyripyropene A is a sesquiterpenoid that consists of (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diol in which the hydrogens of the 3- and 6-hydroxy functions are substituted by acetyl groups. It has a role as a metabolite and an acyl-CoA:cholesterol acyltransferase 2 inhibitor. It is a sesquiterpenoid and an organic heterotetracyclic compound.
71306360	1.863952 9.907433 2.4038665 -3.3723352 -2.254737 -22.599873 -3.1522555 -0.22783962 10.566513 7.947597 5.636613 -8.637064 -8.890786 12.45549 5.7721086 -1.7176814 10.574187 -8.374553 -24.176836 14.575497 -11.242871 -17.206007 -14.865076 -8.695683 -11.425553 4.4041595 2.7707417 16.215694 1.078036 -7.7565417 2.9012625 0.053818613 4.1282797 11.828137 19.696432 0.29383832 -3.5842211 11.331269 1.0297799 0.94858176 -14.383893 6.056534 5.8392873 -0.97137237 -0.6989161 -3.2903664 3.775818 1.9647453 -3.3794823 20.54203 11.38964 -5.428729 11.590588 1.4266294 14.535863 5.052685 -4.3489695 10.607608 -5.3780684 -0.2394565 5.571169 -8.351487 -2.9190013 8.755814 -7.509569 -0.06928304 4.9333763 5.263449 1.125518 -7.763285 -1.5502343 7.241875 -10.990212 1.8140938 1.3685805 -11.134152 -19.58872 16.553192 4.8596735 6.9182324 -9.47547 -10.562774 -5.8274446 6.7093606 6.7941995 -8.386589 8.672136 -0.42271662 15.665969 -6.723077 1.3625972 -4.253561 -4.677844 6.0500703 -3.652461 -1.2570955 6.441138 2.5651386 -4.1428685 -4.5112877 8.620249 -9.877694 -18.51615 -0.07619169 12.948529 5.8660045 -7.222562 -7.874359 -2.3768132 10.038897 -11.676148 4.849978 6.5306115 -2.046097 19.326935 -13.994298 -1.7078081 4.8476753 12.88055 12.429348 10.250547 3.5901732 -12.021702 -6.593034 13.34426 -24.712214 21.551926 11.304683 -13.815332 11.5507765 2.6515586 5.2067375 -18.98668 14.8474045 24.918423 8.419515 8.103647 -1.9691973 18.956877 17.023573 -10.654375 -0.64781225 3.9862137 8.302113 20.573225 -11.270956 -9.691007 16.433287 -13.567098 3.3733103 7.1846104 1.1620445 -13.491093 3.46013 3.0048213 3.6240087 19.709455 8.6210165 19.276411 -9.034722 -21.611685 1.9608746 -12.256248 -4.0471926 -0.41881835 -6.345813 30.533054 8.938927 -12.801447 -2.1530735 4.7128344 9.590432 9.795962 -1.3270943 -3.363603 -2.4546037 10.102529 15.588951 -5.0390925 1.410497 -6.7537184 5.8747416 -15.545789 -0.9944464 4.910037 -4.758129 -0.5514155 -7.0959897 2.396084 1.6980156 13.076457 6.734847 5.820876 2.5342102 -1.650604 5.8958125 6.6424203 0.93748605 2.5834346 3.4553113 3.6890476 -3.6650164 8.5622225 15.985996 6.9454374 3.7986166 -0.107912585 1.6753868 1.5982823 11.367637 -0.23320222 -1.5248696 -8.606857 -5.4305916 0.42369577 9.722015 -2.7298737 -3.566722 2.4618993 -4.0225205 4.0454593 -7.540202 -6.8006887 6.8794284 -3.5799303 -12.401317 -6.5776334 1.734315 2.8969243 5.817297 -0.5069532 4.5974503 5.67779 -0.2549919 -1.6879231 3.8077064 9.599131 0.54258126 -10.596846 -8.301688 -5.5693517 -5.9413104 -5.379745 -0.3223049 2.5028968 -0.3825514 3.7741272 -1.221741 -5.152844 -4.88459 4.93676 6.3135395 -4.5521536 7.005074 3.3006766 12.395169 5.609204 -17.30723 -3.1355915 2.0040696 -9.879112 -4.2535553 -1.6018512 -0.30960637 -6.948158 -6.5112214 4.605144 3.3597023 12.650344 -0.13254541 -0.3008918 -1.3750427 0.5073935 10.216649 20.656458 7.8693633 -0.69394577 -6.011044 3.0364444 0.5563977 -8.267805 -9.305747 0.4835761 2.1847236 9.0405245 -13.887251 -10.196397 -5.825949 17.607428 5.534424 6.621215 -5.945525 23.663876 -2.3100252 2.540141 -20.554295 -1.0094131 -6.6710725 8.869085 8.415475	17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucosiduronate is a carbohydrate acid derivative anion that is the conjugate base of 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside.
16388	1.6284462 0.4529622 0.47243848 -2.8546708 4.7955494 -1.271881 -1.5098712 1.8911843 -4.3576684 2.0058813 4.6296864 -5.5402503 1.2507637 2.862095 -0.11631533 -2.8313594 -2.7146602 1.9264247 -7.327098 -0.40064582 -1.5085291 -3.706918 0.06919065 -4.922302 -2.216313 5.138831 -1.4128957 5.48959 -2.42659 -4.878049 0.39069155 -3.529444 -1.0659368 1.9462204 3.5071838 4.0264316 -3.1789217 9.819485 -0.26170442 4.054233 -1.9031689 -5.0420136 -1.5476781 -0.60164034 -6.3320465 1.1427739 1.0272053 -0.45582366 1.2267118 1.0260282 3.6022809 0.013264783 4.5782294 0.45785874 3.597921 -4.5448766 1.2394998 -0.78083205 -0.13594338 -2.799466 -0.48392308 -6.260104 1.8679919 6.827545 3.2639723 1.697939 -1.1846869 -1.3929021 1.209165 -3.3313103 -1.2891741 -1.3096685 -2.404713 3.6548407 0.9842497 1.6287026 -2.2457333 2.5856495 0.8036766 1.9665128 -2.59674 0.66288155 0.009894788 4.489229 0.24240673 -0.26370004 3.2034793 0.69702643 6.87554 -1.8241018 -0.5414533 3.3662357 4.1691766 -1.7931118 -0.6023017 1.2525508 1.7460397 1.3711197 3.4377272 4.6352763 2.3784144 2.0649827 -0.62583715 0.8969162 -6.907379 3.410834 0.7591017 -1.4729939 3.4672623 6.445585 -4.279976 2.595521 -6.0349393 -1.8875694 2.7440588 3.4046388 -0.0860385 3.099741 2.5892262 4.584465 7.130596 1.0407535 -3.5934863 0.7856056 1.3795851 -12.35847 5.3852067 7.3174014 1.1155076 4.6403227 5.6401863 -5.1846037 -2.5085628 1.351691 2.445575 0.9953002 3.390415 1.1201464 7.672895 -0.2759266 -4.7768583 2.689676 1.1048003 1.4923987 6.8405643 -7.0893445 -1.5073129 5.873864 -4.671147 0.59984404 2.1680284 -0.8976197 -6.887038 1.9605992 -4.004773 2.9371157 0.89941406 5.3273516 8.93233 -0.2056446 -3.1516533 4.3691044 -3.8553364 -4.836479 5.3220367 0.42553595 1.274365 7.1570354 -0.6014346 4.9577074 4.790973 7.302934 -0.42428067 3.2419443 -0.5405116 0.6852326 9.840221 2.0274084 -7.329682 -7.349371 0.9869239 1.888891 -2.9423828 -4.0238705 5.0540266 2.0498405 -4.7873273 1.7944407 1.1244888 4.5153146 4.4340043 8.122606 -2.0064683 -1.5122881 0.6700641 -0.10617298 -0.81188726 4.6405096 3.25238 1.5040396 -2.535488 -1.1965631 0.98876977 -0.35039428 2.561377 -2.703403 0.5182241 -0.77801305 1.3094171 0.52835786 -3.2518458 -0.30403042 2.20287 -4.255122 -1.2482586 0.5493612 -2.7366629 1.2258902 4.6567006 -2.5471141 -1.5900053 3.4292772 -2.6595318 0.54745173 -8.840438 -0.9580714 -3.5026848 -1.092254 -1.0887958 3.2063227 2.793131 1.8520403 -2.450776 -3.2592578 2.0211394 0.7626843 5.2993817 0.05500533 -3.5099385 0.66760623 -1.7171136 -1.1804162 2.5939407 -1.2180691 1.474631 1.997542 1.181001 -0.14286402 -1.7016879 3.1589704 0.99161565 2.6183689 0.4828604 1.2755486 0.845655 -1.3924025 2.680652 -2.3709567 -4.086651 -3.9372027 2.289233 -2.7540514 -1.7084743 -3.892725 5.2483654 0.92223966 0.80124044 -5.138358 4.5752435 -0.3156657 -3.4956958 -2.433613 2.2742176 2.7698333 0.69460547 4.2776318 -1.5744305 -1.177588 3.559147 -4.3552766 -2.2237995 -1.7649128 -2.1870956 0.0106681585 3.741678 2.6281314 3.0665648 -0.55483335 2.0205507 2.353647 5.483619 3.3345602 3.3522687 -1.3639345 3.2999973 -5.648825 0.18909413 3.0105057 2.4911425 2.9141665	Decyltrimethylammonium bromide is a quarternary ammonium salt whose basic unit comprises a decyltrimethylammonium cation and a bromide anion. It has a role as a surfactant. It is a quaternary ammonium salt and a bromide salt. It contains a decyltrimethylammonium ion.
9269	5.431942 3.0180068 0.18802294 -0.5919866 2.650559 1.1768322 -9.868013 1.2303157 -3.6054845 2.04325 7.105871 -1.524206 -6.4766808 5.216286 -1.2699579 -0.12192814 5.0276303 1.5133531 0.5118606 5.071486 -5.610924 -0.41206875 -6.96222 -1.9982792 -3.192497 -1.2630055 -1.4160416 6.557176 0.59430104 -0.03795673 5.4719744 -1.6982074 1.0369275 4.500621 6.413639 -1.0816619 1.9944125 6.155885 -3.2143192 -5.614777 -4.960553 -2.1361055 6.2839446 1.8284293 0.06719507 -3.6777532 4.201861 -5.8010445 0.3859635 0.40803903 2.5390072 -2.3428235 4.0068173 -0.903873 -3.225203 3.0035434 0.73900205 4.316375 -3.6913807 -0.5919047 4.3666773 -3.1619532 -1.0314974 7.0584307 2.8159251 -0.6644427 1.526197 1.0750179 3.4925628 -3.6760385 -2.4926221 -3.4346166 1.4307019 -0.9151562 0.93097943 -0.3686363 0.9379182 12.481876 3.5709445 0.52465487 -4.5986977 -3.3442311 -0.13071167 3.8350987 2.2473624 -5.016943 -0.6561638 -2.235396 9.586839 -2.7959309 -1.740061 -1.668219 -2.376354 -2.6221056 -6.228667 0.18324396 -4.5222526 -2.0670958 -0.64394826 1.8711419 1.7656733 -4.4064274 -3.0527935 -3.805358 4.325749 4.3278446 0.07414488 -0.652839 1.4881389 2.973106 -3.253151 1.2448807 1.2432977 0.25195894 7.2233615 -5.3585916 -4.8550153 0.637106 2.5784023 4.059916 0.712662 2.0539465 -2.065297 0.8005102 2.6434643 -6.1694484 5.9447775 1.7377362 -1.450649 1.675301 -3.4225845 0.5441992 -5.347143 6.004646 4.004283 0.9493002 5.0587983 -0.095277816 0.51258755 2.354544 3.0121748 0.29733056 3.8338125 3.2643466 -0.8217939 1.8758814 -3.01762 8.014565 -3.7130656 -2.8068032 -0.31422216 0.2653308 5.02511 -0.27391976 -1.2657824 -0.08759977 -0.4603721 0.26780018 5.270816 -0.89034814 -3.2480235 -2.9403596 -4.627613 -1.833239 -0.37192237 -1.6349502 4.6404867 3.724476 -0.3972386 0.16003424 -0.70087004 -0.24076162 2.0836003 -3.3560426 -1.2161902 -0.88105243 -0.9367949 1.687041 -2.8407714 0.7547703 -0.13611494 2.4464557 -1.7682213 1.8799306 2.8256812 3.5425541 1.6041487 -1.7154588 0.49014327 0.73826164 6.0567875 -1.9293305 0.51172364 1.753829 -0.8529865 0.43904793 1.5862755 0.042328894 1.6605726 2.5403461 0.43200278 3.5686862 0.392848 4.8334312 2.0402 2.3734992 1.6191902 -0.07856327 -3.4525266 3.5449295 0.084296376 -2.7013907 -1.5744678 -2.2091775 2.5837421 -1.5978429 1.4236722 -8.664318 -7.8087473 0.43973213 3.5999932 -2.3867884 -3.183549 -4.636789 1.8159041 -1.1750733 0.21763806 -1.6634675 -1.1064004 -1.0613966 -4.2416224 -2.9022822 3.2212315 3.453798 1.7761936 3.1895728 -1.6066062 5.4510446 -3.4082422 0.18942034 3.4633324 -6.485669 -6.709878 2.7274258 -0.91079664 -1.683007 3.8700485 0.13811907 -7.838 -1.9180795 4.3817673 0.6632061 7.8275504 -0.20252204 -0.88267606 1.0295612 3.2315145 -3.6769056 -3.1274486 -5.574214 -2.5744727 -0.555087 -2.1188142 3.5311782 -3.2523377 -3.733533 -4.7029233 -1.0437646 2.5734024 5.627551 -3.0277307 -0.93030834 0.92791075 -2.5840049 8.346079 -2.6464531 -1.451079 -0.6109294 -7.9423738 -0.47715202 -6.102383 -0.97646195 -1.4981433 4.8894167 1.5015659 -4.273032 -3.0481293 -4.5873284 1.173601 -0.10623597 2.1608863 -2.3707085 6.0226107 -1.2814521 1.9342933 -8.656085 -3.1100965 -0.9774239 -4.005373 4.1692724	12-crown-4 is a crown ether that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 have been replaced by oxygen atoms. It is a crown ether and a saturated organic heteromonocyclic parent.
151187	0.6382398 4.6829705 -1.1988355 -1.3773557 0.61946905 -5.150725 1.295295 3.4087794 0.16521074 1.4767953 2.3081458 -4.544531 -0.7797706 1.0227448 -0.92277133 -1.4148116 0.167252 0.018053673 -6.667997 4.1794386 -3.811831 -4.521889 -3.8436975 -2.8104734 -3.2918172 1.4339532 -0.10976291 1.9861916 -2.059441 -2.7448587 -0.517868 0.24826626 1.7133296 3.1326249 3.9200985 2.4279172 -0.18664254 3.881858 -0.40565535 1.2943621 -2.4466057 1.0268018 -1.634901 -1.8663286 -5.2563143 1.1522013 0.8500981 0.3088804 -1.4177958 1.6209204 3.5759704 0.0018355548 0.65660584 1.811369 3.3136196 -0.8822712 -0.24200304 -0.25794864 -1.520114 -3.0670788 -0.16983643 -3.4810555 4.124366 5.6016984 -1.9333519 2.39806 1.0651771 0.23222825 1.0898827 1.5680201 0.9518812 2.9209406 -4.4080515 1.3885539 -0.8512364 0.55813885 -2.9816914 2.3507688 -0.18780786 2.3233056 -2.4104652 -2.1581938 -0.5870911 0.863477 0.059754997 -1.6596762 2.2408733 2.1222024 3.9853477 -0.6086465 -1.3330233 -0.09257236 0.90291023 0.66148186 -1.475907 0.78422344 3.059281 -1.9713404 0.5951071 0.742555 3.620156 2.7166588 -3.0812738 -2.1682003 -1.7377849 -1.4401548 0.13183087 0.2483411 0.94528323 2.9422104 -2.8572977 -1.5731395 -2.5049198 0.4984755 2.0702548 -0.9862823 0.69785374 0.54932857 1.9306489 2.9706314 2.1985395 1.043157 -6.9158015 0.19118582 0.6275886 -2.8809998 5.217379 4.506107 -1.5903703 1.654849 4.0863853 0.93917024 -3.3676388 3.395518 5.6614757 -0.22826031 2.1204417 0.4910611 7.0947895 0.8949237 -0.4155648 0.68076223 -0.06612486 2.8759236 6.2143555 -5.4573665 -2.175031 5.5556517 -3.6979454 2.1178293 3.4380484 0.0026188195 -4.8164763 0.43262345 -0.8743737 3.1066215 5.5212865 4.5057807 4.254896 -1.4725374 -3.4319508 0.33594158 -3.8400397 -1.6981457 1.2308784 -3.4764538 7.000922 1.6303935 -2.7779238 -0.09920237 1.6948411 3.6559618 2.8192542 -1.1732631 -1.0347283 -1.4929191 7.720795 2.7930093 -1.247891 -3.4054394 0.6057979 -1.3952122 -3.5281837 -0.44530293 3.897512 2.264465 0.5840345 -1.4177756 1.8204473 0.5443362 3.2730894 4.3876257 2.0937698 -2.506453 -1.421281 2.2350135 1.7564225 0.6851599 -1.3599677 -1.4238037 -4.839803 -1.3712571 3.0211167 2.345262 1.6268487 0.1495068 0.74901444 0.5538681 2.5149553 3.5641282 0.9268498 0.13831823 -1.0311484 -0.849662 0.8131788 1.1315062 -2.4524956 1.9430339 4.8878617 -0.012023836 -2.8334901 0.19448215 -1.9129542 2.7881017 -4.7270403 -1.8586353 -3.2220623 1.0813667 -2.1972818 1.2820064 0.13753614 3.3142676 -2.7556844 -0.42696607 -0.6235013 -0.17298158 3.34134 -1.1106821 -1.4843397 -1.4488926 0.7891474 0.3575564 0.001745455 -0.74939406 2.493932 -1.823664 -1.7296554 -1.6939336 -0.2982245 -0.04238782 2.5679743 1.0494068 -0.2137185 1.4200555 -0.86197305 1.2898586 1.5579017 -4.925111 -0.14951017 0.73488975 -0.7735915 -2.5181723 -0.03060466 -0.640767 3.0745435 -0.7439453 3.2542946 -0.51322913 1.2498686 -2.6544785 -1.3674414 1.2964172 2.7803805 -1.7132287 4.34224 2.7950969 -1.4454907 -4.1854315 -0.467886 -0.5460144 -0.2134455 -2.3787234 -1.5644828 -0.34510624 2.9431267 -3.4381618 1.431194 -0.3070932 2.1277628 -0.804787 3.3450525 -2.8394344 2.1595817 -2.129378 -0.078624964 -3.0453362 -1.2390952 1.4902265 3.057485 2.871176	O-phospho-L-homoserine is the L-enantiomer of O-phosphohomoserine. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an O-phosphonato-L-homoserine(2-).
86304	-1.2206509 7.123306 -4.2121596 -6.3317986 2.6293852 -6.200528 -7.7149076 5.2981887 -2.4857657 3.382927 8.815893 -6.7495017 1.5299041 4.762472 4.18814 -6.0507236 1.5219089 -0.55216444 -12.7959385 6.4138365 -6.53294 -4.431687 -1.0325557 -7.582042 -3.2120936 -2.2252197 1.945024 5.9894977 -5.159907 -6.650181 -0.1745943 -0.24823403 0.7912428 10.056105 2.2381868 8.292002 2.697161 5.3896046 3.1905954 -0.82731473 -2.218297 4.472591 -1.2505696 -2.511452 -5.1215515 -3.085118 7.822714 -4.1593943 -2.1960895 7.7178497 7.763195 3.080002 5.288234 5.7997785 2.0965328 0.2716227 -2.1537542 -0.8541227 -5.8129086 -2.4046924 3.3518622 -1.1536136 2.0685534 3.3696256 -5.030927 2.135862 1.9110261 1.911352 -0.5399589 4.5705414 2.0154305 0.35900912 -8.854734 0.3461095 -5.486218 1.9381036 -8.073254 5.801386 7.4010158 10.477691 -1.0672363 -4.8945184 0.6722453 4.67406 -1.9954556 -1.5231678 -3.9285276 1.3358794 8.366606 -1.8039167 -5.0423613 -5.18078 -1.8676441 5.3654084 1.7820421 2.077964 4.7424073 -2.6026678 -4.237415 3.3938565 -2.7270696 -3.064366 -7.405912 -0.97238696 1.4980203 -0.9531772 -1.3407713 -4.8904805 -0.39080483 5.7342815 -8.463224 -3.7905831 -6.8891683 -4.0645933 5.634343 -3.2167778 4.50907 6.3820734 0.06921007 10.02866 6.0603585 -4.256306 -6.517658 -4.6403627 10.991988 -5.2567472 14.677667 3.789073 -1.2759845 5.7353005 7.840575 -0.22369075 -10.236665 8.44922 7.7640758 1.0976285 -1.8090825 -5.6183515 7.5571585 8.072344 -3.7006094 -4.836102 -3.3520844 4.070134 9.53265 -8.555556 -5.9572396 6.1727896 -9.385585 1.1151296 8.49067 -3.709253 -8.570707 1.9103491 -0.45618498 -2.2205791 5.4335637 0.5225161 4.276441 -7.9896755 -3.7271821 -3.101378 -10.269689 -0.831709 6.065111 -6.3358626 11.064141 6.3283925 -6.2457047 -3.682164 2.2519305 -2.3271048 8.211444 -0.7309968 2.762786 -2.1425364 7.4237795 4.431803 -4.398996 -2.3336136 6.0043063 0.67157155 -1.8782213 1.9018683 4.9888434 2.3771381 -5.1410756 4.274442 -0.75861436 0.060901165 9.755936 -0.4439925 -0.30677196 -1.6441003 -2.353381 -4.183217 1.4058162 -1.3872052 0.8603641 -2.999776 -0.6339408 -10.238752 3.191543 7.5692782 -2.7450595 3.5400891 0.9390294 0.39877436 8.856771 5.814295 -4.0141797 7.5957003 3.9060388 5.4968157 6.870987 6.006972 -3.3337164 2.2790537 -2.2174904 -0.29134393 1.0032207 -9.178812 -10.633686 -0.5393245 -8.843663 -0.17634289 6.6672797 -2.7067153 3.6833386 -0.5694309 -2.5583792 10.497667 -1.3731263 -5.663907 -0.8818525 4.5447593 2.1472878 -0.42699063 1.5566281 0.14191563 2.8646717 -3.6260114 -1.4653218 -1.954375 -1.6294714 -1.2825949 7.2048993 -1.1266274 -3.2154021 2.6445222 3.2571423 5.456129 8.093515 -1.0281482 -8.508037 0.041290812 4.9510393 -4.8880267 3.0054812 -6.1047163 0.017345853 -3.0804975 -6.2251925 3.9574318 -4.0914516 -0.66869706 -1.5836473 4.931113 3.5950212 4.205022 2.499073 -1.1005408 5.4148993 9.2041 12.31668 -7.7778683 3.5552514 1.9101257 3.09332 -0.25618017 -7.0851493 -6.1561093 -1.3311124 7.874557 7.8151083 -2.8123188 6.693784 -2.251795 4.3967547 -4.651515 7.2526817 -2.825733 6.7593746 -4.333035 -0.035791755 -6.806625 -0.022693671 4.5706096 1.0215406 3.799422	Ethametsulfuron is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a 4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl group, while the other has been substituted by a (2-carboxyphenyl)sulfonyl group. It has a role as a herbicide. It is a N-sulfonylurea, a member of benzoic acids, an aromatic ether and a diamino-1,3,5-triazine.
33775	-2.9657912 5.4117436 -3.7510307 -1.6002756 3.0530875 -3.1253395 -10.192234 1.279101 -2.4741843 1.7484488 6.9064164 -3.9374566 -0.5813794 8.51814 -0.16792762 0.19191071 6.0283203 -0.78507745 -10.592314 5.5957437 -9.293495 -0.41036263 1.8566461 -5.1495757 -2.9583604 -1.949787 0.7580046 5.428497 0.73849237 -3.2719998 -1.9702272 0.6763099 5.127758 6.8966575 -1.3652368 4.887499 8.846262 1.083707 -0.46394008 -1.751031 -4.028185 -0.27838802 0.60058844 -3.466387 -4.700762 -2.6898537 8.172949 -5.8026247 1.0149393 0.3518892 5.9143844 3.6554756 6.038582 0.8288498 -2.1287029 2.4533973 -1.1414115 -5.2311115 -6.21856 -2.8275113 3.3874378 1.2553864 1.9966216 1.4476452 -0.92433685 1.9971691 1.6342576 1.7097639 0.64635307 3.41438 -1.2465032 3.5802476 -0.88180923 0.4015818 -3.8760233 -1.0213746 -0.40080065 3.5415056 9.998082 4.6362057 5.2803097 -2.7268682 0.9139185 1.1232812 0.13373297 -3.7434282 1.6793923 0.66396254 9.538788 -1.2340053 -6.231705 -8.529622 1.2491133 1.4698687 0.08885572 3.1345944 1.9726918 0.4839393 -5.47356 3.3167853 0.83786684 -2.048991 -2.0177097 -0.9189714 -0.27175695 2.5551717 0.8186668 0.70117545 0.037961885 4.644287 -4.6440477 -3.657171 -1.5524094 -4.1132 1.7514997 -4.507984 -1.0780913 3.1308396 0.71210957 3.473946 4.4554996 -6.3998294 -6.526668 -2.703692 4.220877 -4.895909 8.852665 5.269377 1.4634926 4.2560763 5.181323 -2.4607167 -10.593548 6.235124 7.754595 4.485283 -0.916747 -5.442691 1.8887062 4.7233315 -0.18082514 0.22197886 3.0683656 5.3996677 8.902457 -10.255243 -4.60837 6.1720195 -7.1608152 0.94779396 5.917734 -6.0476465 -7.699054 3.9502397 -1.9322374 -3.105896 4.545279 2.0571811 -0.33445168 -4.9520435 0.96525836 -1.5067438 -7.34366 -1.3419591 0.9539979 -5.616602 12.080067 1.7727699 -3.9694958 -4.2382627 -2.5968184 -2.5242963 10.7928705 -2.0260231 7.2795258 -6.429362 5.392628 -1.2494586 -3.7316453 2.4690971 8.808355 0.95260954 -1.4230568 -2.5610564 7.396068 -0.19130778 -7.954664 4.098268 0.802679 1.3429856 12.450956 0.22415176 -0.86891174 -5.268981 -2.4250455 -2.3956845 0.7786745 -4.0017004 -2.0802665 2.0840883 4.585716 -5.7931943 1.697211 1.8669416 -1.8080692 4.297585 -1.8874754 -3.2275643 7.2978683 3.0843244 -2.926597 7.4498563 3.0191581 6.5490284 5.9345603 3.3682241 -3.2137797 4.471301 -6.6675344 -1.6126255 5.4158726 -10.417257 -7.502429 -5.634137 -5.32106 -1.175538 5.0001426 -4.8540864 3.7036562 -3.3808253 2.2567163 11.592428 2.925326 -2.0726662 -1.0590146 2.867065 -2.2221084 3.14311 2.4159214 1.246631 0.9829323 -5.146892 -3.1338675 4.416365 -0.113898285 -0.5373791 6.917043 3.1132002 -7.389027 1.3482771 2.5543432 8.451622 9.802708 -2.1182485 -9.548955 0.16923144 3.7654042 -5.834809 2.0878713 -4.9975953 -0.9508014 0.9574156 -4.8502035 2.574457 -6.9057174 -2.931707 -0.9897657 1.0453626 1.9495928 4.0784945 5.635661 -2.7999012 3.9750826 6.998269 13.530194 -7.139423 3.2691958 4.096559 -1.9184673 -1.3774581 -9.296922 -4.3770223 -7.7068334 6.85461 4.6666746 -1.0181638 0.49862793 -5.0793505 0.352396 -0.069459826 4.373727 3.1898005 6.9010396 -5.150112 3.7386844 -6.2690926 0.36378193 7.879591 0.79101443 2.6222384	Norflurazon is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(trifluoromethyl)phenyl, chloro, and methylamino groups, respectively. A pre-emergence herbicide used to control grasses and broad-leafed weeds in a variety of crops. Not approved for use within the European Union. It has a role as a carotenoid biosynthesis inhibitor, a herbicide and an agrochemical. It is a pyridazinone, a member of (trifluoromethyl)benzenes, an organochlorine compound and a secondary amino compound.
11778518	-1.8669463 4.0852246 -0.7983699 -5.751133 -0.8188309 -8.921461 -2.320031 2.3595672 -4.144781 0.44176435 4.754699 -7.317733 1.4385002 1.8927354 0.69970083 -2.0350978 -0.64118797 -0.57370174 -8.801643 4.310619 -6.3926983 -5.316563 -1.538026 -6.378938 -1.3172332 0.8255912 1.6764737 4.1969495 -3.0508957 -4.2977905 0.35533243 -3.1071138 1.5507332 4.0526195 1.5306581 4.266045 -0.08095636 2.1833415 0.0743782 5.246484 -2.7043927 0.9134196 -0.5313324 -2.8780286 -5.395116 -1.2972823 3.192614 0.66968316 -2.4512532 5.55625 5.9373183 2.7659304 -0.1484513 3.6219187 1.6696738 0.3782587 0.953002 -0.29163343 -1.398779 -2.014341 -2.3770533 -3.4651444 3.765038 3.5713897 -4.0646925 3.1242013 3.528371 1.7006626 -1.746179 2.406054 1.0548828 4.8439493 -3.905746 -0.022490852 -2.9867475 -1.245019 -4.2935076 2.2436295 2.5279074 6.3652616 -3.6390147 -3.4741247 -0.82651615 2.7410378 2.5345416 -3.604949 1.01957 1.6402776 6.26636 -0.7094124 -1.0042318 -4.3626323 -1.7706144 2.6330523 -0.19713023 2.3695338 0.55607516 0.44968635 -6.9290786 0.8692589 1.9221544 -0.75485504 -4.702573 -4.086799 3.2207406 -2.1772406 -2.6110106 -0.33552644 -0.39977401 1.8657345 -3.5547001 -6.047072 -4.747122 0.115080416 3.6557188 -2.6782367 3.231951 3.2266414 2.1854835 4.921714 0.63065785 -0.15154083 -5.5283704 -0.57270366 5.1048274 -5.191849 6.062531 8.865942 -1.2471129 0.00889194 7.0824327 2.0864558 -6.378764 2.7624257 6.5669303 -0.024771854 -3.1188736 -2.261291 7.9655814 0.2973251 -1.0928262 -1.5533746 0.41965538 4.8992777 9.5376005 -8.920697 -1.1301231 2.5641487 -5.0620303 0.6574029 4.831103 -2.9695811 -8.278026 2.892101 -0.9489377 0.9164406 5.526958 2.4729042 2.735018 -5.0659604 -4.3170066 -0.19101983 -1.8772991 -5.009699 3.4451613 -4.6509094 11.131529 2.9468637 -2.4482698 -2.2123628 -2.4124813 3.819684 4.0462103 0.10903378 -0.30481946 -3.0865176 9.201965 4.5914793 -8.034086 -6.665958 5.6818175 -2.3620615 -6.6901946 1.4196935 5.617344 2.2731068 -3.748396 1.062924 2.020381 3.6036432 6.9018073 2.6436276 1.8282685 -4.4725723 -3.0230494 0.17494607 3.6911576 1.7170106 0.24300016 -2.4090676 -2.0707736 -4.988108 1.7631255 2.957998 0.35423198 -1.2007781 3.1758578 0.606183 5.812076 3.0558443 2.1248312 2.304936 0.5485346 1.2457299 2.8718445 3.4948008 -5.4188423 1.729265 2.5998778 -1.4465953 0.2810865 -2.8609877 -4.90908 1.0896882 -8.155231 0.68591475 0.3145409 0.99181104 -4.102727 2.0770507 1.3774002 6.424185 -3.2873898 -2.3772864 0.91878057 0.79093575 0.5645699 0.17392457 -0.56093293 -0.66650695 0.8524874 -0.58925486 -0.6811353 -0.28979942 2.1861022 -3.8107092 -0.7650547 -1.5184093 -4.537941 1.8442464 4.470271 4.642145 -0.2760027 3.122233 -3.6890295 0.19934867 4.8135843 -3.266726 1.4169075 -1.4644367 0.14497168 -4.3382206 -2.9712858 2.0205164 -1.944908 0.2521271 2.7533443 2.458022 3.979494 -0.8216319 0.43776542 -0.701573 -0.028259957 5.045327 8.675598 -2.2875364 1.2631792 2.4964972 -1.6000746 -0.63656574 -5.0093246 -3.2684753 -1.7259512 5.582361 6.011329 -1.9957645 1.7260946 1.4328142 4.309851 -0.84338313 6.8469133 -1.3092927 5.5296464 -4.601422 -1.8347769 -5.7882476 0.47113413 -0.8349612 2.970036 2.5836434	Thr-Tyr is a dipeptide composed of L-threonine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine and a L-tyrosine.
24778857	7.763027 13.103067 5.080401 -13.3338375 5.7712812 -11.906185 -7.734171 9.972204 -12.495716 10.011605 19.558674 -15.464294 5.913137 -0.08067551 -0.7292669 -9.933049 0.33881664 12.878877 -24.655807 1.2830365 -8.506895 -8.126866 0.17282738 -22.663704 -10.4831505 14.775582 -0.051742855 22.402126 -12.833742 -14.627729 0.6580576 -11.950368 -5.6013002 10.707239 20.474022 14.199804 -7.1423316 30.07907 -2.6382344 13.343166 -4.2080646 -17.880354 -4.8533196 -7.6460676 -22.783049 2.930839 -0.26092172 4.425027 -2.6805863 9.060453 19.2716 6.8089724 15.471511 9.566905 12.389574 -16.536327 1.2210008 -2.5189593 -2.2131257 -9.406012 -1.6623704 -22.746479 2.831979 26.593212 10.063571 3.6609552 1.6260585 -4.1767154 11.799639 -10.205006 1.4183704 -1.7392622 -11.961552 11.80427 -2.9295158 5.0851603 -8.994149 14.708397 5.5874634 6.921353 -12.208047 -1.7451051 1.1839808 15.9255295 3.3996754 -0.69484943 7.8657994 7.1478157 26.758244 -14.044865 2.8176112 11.211624 15.988393 -4.781007 -3.8096213 -0.6138532 7.507401 -0.7350076 12.261965 14.104108 12.268131 8.907076 -9.561355 -1.5513535 -22.695059 9.795932 3.2968926 -2.8838751 10.166973 22.32524 -12.494067 6.921506 -22.19626 -5.1018004 5.1160398 6.8646193 -8.373341 9.621323 13.631423 18.216726 28.791204 3.9701793 -10.456914 0.18154417 12.505684 -41.430725 21.61423 28.730698 0.25473413 20.478956 23.7956 -16.33209 -10.559319 9.617692 17.369429 -3.5299547 10.660271 5.115756 29.502224 4.4234 -12.693928 2.5358665 1.4993047 9.370483 25.656149 -33.225323 -6.996831 26.14939 -19.407234 1.5302318 6.6333895 -0.020798877 -20.909174 4.4498453 -10.508383 9.372526 8.850594 24.010395 34.488007 -4.354511 -22.38145 9.9089575 -12.549282 -15.433651 19.8259 0.06381903 11.075345 22.851505 -11.460333 16.484526 12.064237 21.569283 -1.7315359 5.085787 -4.0150433 -0.45733166 33.511967 9.556221 -21.438265 -23.365686 2.485913 5.3180046 -11.091806 -2.70394 15.9178915 8.570602 -7.7278647 2.1806333 9.457678 16.711704 7.655195 30.049799 -2.578196 -3.3439417 0.70676965 3.6578188 5.7748737 13.853335 9.425041 5.0081244 -13.854225 -1.5972723 7.128487 5.556807 8.247419 -11.355115 1.9113674 -2.7069757 3.7772758 2.7709887 -11.151221 -1.1668099 10.523981 -19.242695 -0.53775704 -1.7479715 -8.312868 -3.860523 21.761585 -7.1527295 -8.267682 15.701283 -13.295359 8.518624 -37.73694 3.588356 -13.998466 -1.1816885 -10.352853 13.018186 7.3483605 7.4938707 -9.408225 -13.566264 5.5868354 1.909148 26.446516 -2.8153691 -13.877503 -2.8913345 -2.4418132 -3.380553 7.5423093 -7.7294436 6.48377 7.3030343 1.9337618 -2.1735277 -6.5146785 19.22404 12.480662 2.2172985 -0.41913497 2.0386403 5.2058787 -6.3493495 14.386718 -14.555926 -15.272774 -10.944652 8.077941 -12.012032 -2.7161896 -11.821834 15.893945 0.322362 4.422667 -12.585284 16.790545 -7.4418445 -12.0489435 -5.4249706 6.0852036 4.4431367 4.0573373 27.168804 -6.508833 -9.480923 16.131413 -9.539165 -8.832408 -0.25571105 -10.263995 -1.8610927 17.986506 10.996745 6.4841213 -7.887744 12.626152 10.931425 18.013767 6.876455 13.483075 -3.6700735 12.396321 -13.103225 5.087235 4.1066375 7.4005604 10.927886	1-octadecanoyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:3 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It derives from an octadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.
56620703	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.083271 6.551408 0.10824731 -6.4861226 -11.610265 6.0927653 6.2101197 -3.756416 6.8110285 -12.336333 -29.572004 14.314035 -7.3989763 -20.366785 -15.0478115 -6.944566 -10.333953 2.3519666 4.6397567 8.083134 1.7963479 -8.537881 3.5201423 -3.1664488 4.0995336 11.65404 20.687267 1.2367091 -7.127126 13.269584 4.091503 0.8342876 -13.337426 6.0249066 -2.0362947 1.4981014 -4.4986415 -0.0047173053 -1.0769062 9.9746685 -1.8856937 27.35718 9.783368 -4.093353 13.600581 3.2138393 20.03891 -0.41594732 -4.75175 13.490627 -4.5840907 -3.7552876 6.6704764 -9.294312 2.6850893 6.6582565 -8.997618 0.89066756 6.90243 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957153 4.747697 -0.7903867 -8.881934 -22.732826 13.487684 -0.31028917 2.82367 -13.293354 -9.887863 -8.037348 4.2487574 7.9410944 -3.812912 11.709258 3.644156 11.226465 -3.7008882 -1.9309231 0.49266818 -0.31229553 6.442786 -2.9663706 -5.651946 11.809854 3.6387491 -0.53201485 -4.781622 12.958442 -0.9578761 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370844 7.615937 3.939273 -2.3972685 18.63549 -12.817228 -5.1573186 7.9028864 12.826272 11.207603 11.503091 4.4100194 -14.289062 -4.9064927 9.729334 -24.354027 21.824532 11.18357 -15.604641 11.257682 0.5457123 7.1940475 -17.730225 22.747015 26.900911 5.0258827 5.823395 -4.6629076 22.806744 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686739 2.357654 10.4593525 5.33724 -13.343933 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.52517 -1.4818714 7.862955 -3.9436045 35.488472 10.674991 -15.675987 0.27128237 10.221562 14.771435 11.504003 -2.369103 -4.4036617 -0.15077193 18.951862 18.426798 -4.70821 -3.5937338 -13.192573 2.7359288 -12.779518 1.0429626 1.383408 -4.3403487 3.0244102 -10.0503645 5.018941 -0.65269923 9.544186 6.7722225 3.7284 8.288074 0.8703673 9.529583 3.0175488 1.7790234 3.1550965 3.2426004 0.3147775 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.6065605 0.8984368 -0.24386126 10.032388 2.6191208 -3.2796798 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291826 6.8063073 -7.090293 -2.48031 0.62697023 -2.4734056 13.039025 -5.89617 -11.714987 -12.208285 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754896 -1.3828735 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40473992 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563262 5.1177053 4.639448 -8.071117 7.3378763 7.5583634 10.061699 0.7078283 -18.551647 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.026599 9.004824 8.400123 14.218525 -3.7329235 1.51759 0.6351231 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.83505774 -2.4357896 3.9907255 0.69037354 13.142957 -12.096896 -7.1040807 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.255344 11.556312 5.5166593	Beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->4)]-beta-D-Galp is an amino trisacharide that is beta-D-galacopyranose in which the hydroxy groups at positions 3 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->4)-beta-D-Galp and a beta-D-GlcpNAc-(1->3)-beta-D-Galp.
70698168	7.7359915 16.302755 6.1324515 -4.9242907 -6.826036 -30.814798 -2.2291489 -4.5819707 23.717546 15.610693 11.749013 -16.433392 -20.634241 28.731056 12.019912 -2.3498847 29.527456 -15.043552 -47.6487 22.800655 -11.028025 -37.293964 -28.167175 -2.8455045 -27.41039 7.8382072 -0.63396674 27.902617 4.0780525 -16.12157 10.000234 1.6503788 1.472027 20.484283 43.163994 -5.46883 -9.330579 22.21615 -4.6200333 -3.5132048 -28.366034 11.571594 17.08139 -4.0406446 -6.0853844 -1.5343492 -1.3001719 9.069648 -6.4050245 35.99473 17.562136 -15.608087 18.77249 0.39803725 24.44261 17.0757 -8.966266 28.682571 -9.0753145 -2.7169876 17.156925 -22.315004 -4.3052125 31.0405 -13.641538 -8.33301 9.244775 11.444127 2.1816127 -19.80107 -11.391043 5.681504 -23.848845 5.40894 9.120863 -13.788659 -23.650663 34.68461 3.6796606 10.18563 -18.094496 -11.81469 -7.8705115 16.046164 9.420701 -10.410949 18.41896 -5.283898 26.636692 -10.637007 6.723748 -4.449066 -9.813207 4.362544 -5.031128 0.020125195 10.754279 10.508774 -7.0334334 -10.410444 17.886816 -16.639538 -27.291285 2.76272 24.865776 17.877407 -9.012841 -12.6795845 -4.1839457 20.784304 -21.344315 19.698847 15.015794 -5.0977693 35.790665 -22.617449 -7.614598 3.4822648 24.352991 23.072983 17.713585 12.135744 -23.180775 -7.8758063 22.198837 -47.086334 34.809612 15.431657 -24.113457 21.74598 -2.9525976 5.864588 -30.809366 26.65015 45.160885 14.595069 15.171837 -1.9225436 33.907616 29.862328 -20.12691 1.3253632 9.726421 9.718962 31.077755 -17.636753 -23.612127 30.800625 -23.685457 1.9358875 4.2658153 6.4824934 -18.948647 9.185326 7.426935 9.180321 32.158665 21.176205 38.961292 -12.592244 -32.189148 3.3734512 -18.645744 -3.3376658 -9.900964 -0.8367191 57.82414 13.836572 -24.001768 -7.5787168 15.912055 25.714365 10.300781 -3.9529116 -10.794872 -2.4451349 12.034508 23.784592 -8.0383215 1.6305021 -26.680025 9.572299 -25.697353 0.7367865 8.519633 -4.6385946 0.4406835 -11.15353 7.6987658 -1.1839911 18.842106 13.053122 7.5891943 1.8765571 10.538508 11.837844 11.857184 -1.6826398 6.1477537 8.250574 8.040717 7.026183 14.236424 32.235207 15.318528 4.246648 4.669845 1.6982155 2.6067548 20.613882 4.3385844 -7.367754 -23.209684 -18.585777 -4.5294685 14.482968 0.5702488 -3.1084754 7.5617533 -3.7383204 4.845348 -13.024102 -6.345331 12.303435 -3.4753132 -28.521996 -19.561798 7.3304777 11.874451 16.193665 -1.1440499 4.283549 11.135304 -0.3292992 -2.3284404 6.4204626 20.962076 0.20024797 -26.13581 -23.9966 -12.561235 -3.2924454 -11.254992 2.4468079 3.8858564 0.70604587 -0.06295265 -1.7983819 -9.915534 -12.395604 6.0708356 4.9807367 -13.528958 11.5059 11.852653 26.516428 5.4565396 -28.552818 -6.4073014 6.4360747 -26.060057 -4.973007 -3.2232656 -0.52140987 -1.3626789 -15.225831 13.401047 5.5271845 21.604982 -6.5117517 3.0345998 -2.3811946 -4.982129 14.015506 34.504166 20.976824 -5.2866006 -6.346435 3.956576 2.562794 -11.955973 -13.290232 0.83013034 2.434343 11.409395 -21.426483 -27.724222 -8.916093 31.276718 11.611563 11.9462805 -12.794866 45.71426 5.321649 -0.49157736 -39.0817 -1.5700228 -12.26165 15.283103 14.266792	Ardisimamiloside E is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16,29-triol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a cyclic ether, a hexacyclic triterpenoid, a tetrasaccharide derivative, a triterpenoid saponin and a diol. It derives from a hydride of an oleanane.
480865	-1.584014 1.9082198 -4.0806675 -5.406159 -3.6614969 -7.2881527 -5.9547977 1.6013188 -0.8015687 4.394771 10.532654 -9.1185665 3.2482145 15.871913 8.920023 -0.58598 8.807266 -1.3523586 -15.946812 1.9707307 -1.0554059 -7.81153 -2.911345 -9.774993 -0.972 -3.7983425 1.2108974 16.816895 -2.6064644 -1.1650096 1.5256066 -1.527701 5.92833 4.1978836 5.034219 4.757991 0.9601432 3.141865 0.43192178 -5.9206614 0.8425982 1.251932 0.40970728 -10.111765 0.9818673 -3.899982 8.313645 -5.317753 3.1063223 10.317804 7.192077 -4.832362 7.2250504 9.037473 1.5989163 3.7442374 -8.847426 -4.0011926 -5.135548 -4.3724976 -0.13475743 -4.3740916 -3.0036023 8.9993725 -3.4065166 -2.2451508 3.9981713 0.78225803 1.8783948 4.657872 4.999191 -0.22491805 -5.1756787 0.84817624 -1.2703896 -4.025395 -10.767658 11.995262 10.558293 2.7786863 -2.607918 -4.139456 -2.412161 1.7105867 2.571781 -2.92624 -0.7067275 -6.9251137 11.905867 -3.222436 -2.4581308 -4.4212036 3.4487672 -0.6398275 0.43790084 3.5430384 3.2196813 0.95970285 -2.7379446 -2.805724 3.9919105 -11.061094 -12.268939 -5.2068996 4.7350807 5.2846885 -1.957881 -4.3941503 3.4447727 -0.30240747 -4.4365396 -1.5041207 -6.4446473 -2.7717354 6.6619067 -9.103087 -0.53210807 0.6505544 5.8275456 11.440857 6.244319 2.5878603 1.3218338 0.20972002 8.927089 -13.454581 8.527001 7.3957305 -6.3425536 5.6934133 3.6312842 1.7312639 -14.520918 3.1861544 14.940414 5.8058076 -1.3702176 0.65094 12.570884 12.1002245 -7.7375045 -2.7590964 -3.7351544 7.73737 8.356 -15.926939 -2.4226704 -0.039376967 -12.527256 3.2106533 2.5662324 -2.1416917 -19.592466 6.010644 -0.2936146 1.2098036 9.102433 5.3737845 5.469439 -10.096764 -10.813168 2.2377076 -1.4056801 -7.955546 6.0025535 -3.7108247 10.204555 9.420645 -4.6901174 -4.3402033 0.82721317 7.3558245 5.876924 -0.13641064 -2.8569207 -2.5575511 7.754635 7.616798 -5.8906345 2.2053163 3.8033006 -1.7087184 -12.284936 -4.4303484 7.4819503 -2.8114858 -6.277651 1.667779 0.40799928 2.9274006 4.410349 4.1363597 3.4924972 -0.46522436 -4.4265137 1.5416801 6.877677 -4.3488765 0.58942825 1.3937142 4.2770095 -6.2398047 4.6419835 5.461487 -0.7876981 -0.8897617 0.11695341 -4.4869194 4.5116215 1.8359709 -4.894759 6.219739 0.47139326 -6.240669 5.8579893 2.220003 3.3147836 1.6857364 0.70887697 -2.2907948 4.147288 -3.5751362 -7.561578 1.9237335 -9.620422 -0.39726582 4.4150343 -1.819421 1.2417628 -3.7118523 4.791097 6.4919586 1.6219893 -4.190277 -0.2786196 2.0276937 -2.9894533 -1.288372 -3.4540954 -6.5574827 0.5192849 -3.753435 -4.307804 -2.0430658 -0.038194105 0.6826476 3.8036141 1.2424505 -2.7313051 3.0927222 1.0726308 6.62473 3.5691414 2.2978845 -3.2564144 -3.4619308 4.274574 -9.732738 0.16677393 -5.1473026 -2.5965407 -9.715746 -7.458248 3.5816958 -10.095003 3.8055346 0.78891575 4.721331 3.4262118 5.398557 1.4386277 -5.1187463 2.3274205 13.605501 8.575975 -3.0281217 3.8445024 7.8314624 3.1366177 -1.2701393 -16.81889 -1.1440003 -9.992222 5.632682 7.212647 -8.148377 2.3350844 -0.26043445 12.224671 3.6061788 4.825966 2.5285919 10.509884 -0.3650564 0.6545705 -7.9310966 2.3401132 -2.2139125 3.1488752 5.193693	Licoricidin is a member of the class of hydroxyisoflavans that is R-isoflavan with hydroxy groups at positions 7, 2' and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 3'. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a member of hydroxyisoflavans, an aromatic ether and a methoxyisoflavan.
10994017	3.8838117 7.7469354 -2.1254861 -3.7578657 -6.9590816 -8.494742 -5.4933615 -0.20451584 1.9381913 9.236043 7.339298 -11.741181 -3.8945394 13.231685 2.907242 1.9311297 8.635753 -4.4507203 -14.532332 6.5519023 -9.099624 -14.533762 -9.428412 -2.3242183 -9.995742 3.5099785 1.2970558 17.054132 -0.93056107 -8.719034 2.123745 -1.4128752 -3.4119992 9.053058 14.118115 2.9231367 -3.520495 5.438453 -8.468687 1.8256334 -7.0901737 1.5363762 11.317627 -2.634972 -5.3491225 -1.5493245 2.664743 0.69206816 -2.0147467 7.857179 7.940036 -5.439134 6.1088066 0.9770042 3.5182052 5.980471 2.4619813 7.308939 -2.041815 -3.1563687 5.596342 -10.46647 -0.45732045 15.415304 -4.282633 -3.7109134 5.9307427 5.9321146 0.6445793 -5.8198414 -4.8157578 4.1109533 -10.724599 -0.04861094 3.8285985 -4.2248206 -4.1963553 13.680962 5.248006 6.296226 -4.598789 -2.182704 -0.18621989 8.31312 3.8065112 -8.062095 6.47938 -3.9832451 15.305403 -4.907846 2.687511 -2.5510187 -1.8255117 0.4983389 -2.2808175 8.465961 0.42839074 4.398855 -5.929693 -3.36198 1.4493246 -6.95958 -8.920521 -0.82827866 7.8438153 4.0543747 -8.795028 -4.512345 -4.6047697 8.649536 -10.613336 -0.092978686 0.76632816 -1.1876823 8.164381 -5.511741 -2.4170802 0.92200863 7.2447133 9.286193 4.5284276 4.3580904 -7.299543 -1.1162055 6.483883 -12.363447 10.45196 8.233854 -6.9834146 6.13462 6.057746 2.0528553 -12.423502 2.037391 11.02651 2.463024 4.021852 2.9922333 12.250694 7.792237 -7.2054667 -0.15021855 -1.0401511 5.480386 5.140786 -8.805708 -7.1319346 5.6216393 -5.540122 -0.532841 -2.6358988 -2.2305675 -12.938612 4.9252377 4.8629923 -2.2725785 7.5563245 6.18474 8.777787 -5.0444546 -6.63118 2.907714 -6.4520316 -5.271382 -9.264325 -1.5927854 12.677841 3.0567446 -7.674423 -3.3726504 0.4716371 8.937829 1.3570676 0.14923477 -3.2802231 -4.073869 4.277205 10.767391 -5.1263924 -1.4986502 -3.5398235 3.7993705 -10.080109 0.73318154 6.5861382 0.6729908 -4.220632 2.262953 3.7294912 4.523506 7.3171325 8.784294 4.1528907 -7.4228263 4.121992 2.8295898 7.8661594 1.4774511 1.9244049 3.815735 2.9051142 1.9460164 5.898196 8.909704 5.2134237 4.6615458 5.1194997 -2.8459523 4.1016474 5.6548953 4.473984 -1.2416133 -7.370052 -5.48049 0.7866421 3.1706676 -0.42515656 -1.5159037 0.74828553 -0.014494553 2.700296 -6.2058253 -3.6241045 2.0729175 -4.154718 -8.643857 -4.2103324 3.2590384 -1.0058887 5.447254 1.9245337 1.627005 3.3834548 -2.7029438 4.4651737 1.037214 5.3427796 -0.3743453 -2.6462202 -10.995382 -8.17552 0.90582776 -3.406031 2.7636144 -0.99583954 -0.6495111 -2.6266372 3.629468 -4.7747607 -5.537589 5.9289937 1.0787557 -3.7227585 4.9139004 0.55775887 6.1033287 4.733356 -3.402377 -0.13023499 3.6884212 -5.630851 -0.18018857 -5.5817075 2.3296127 -1.9400471 -1.5808012 5.472864 -2.0617952 6.575244 -2.1289554 1.8159063 -2.8971584 -6.1403403 6.671549 11.155532 1.6752405 -0.429098 0.76885855 0.29226306 -6.2462826 -10.70686 -2.1674402 0.49387217 2.8500047 4.385943 -7.1469183 -12.147034 -0.3506405 10.893839 4.7833557 4.6422925 -1.802695 16.968712 -1.4000047 -5.498074 -16.19938 0.9340866 -2.882842 2.3914444 7.4073215	25-deoxyecdysone is a 3beta-hydroxy steroid that is ecdysone in which the hydroxy group at position 25 is replaced by a hydrogen. It is a 3beta-hydroxy steroid, a 2beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It derives from a hydride of a 5beta-cholestane.
121232640	1.6434846 6.5531096 2.3315248 -5.550243 3.7855432 -8.425652 -0.98114395 4.8888927 -1.749125 2.9997456 7.187409 -7.0355077 0.25509396 2.5050988 -0.13445681 -5.1324143 -0.6807982 2.7861674 -13.569996 3.4777133 -5.298226 -7.2103176 -2.7458615 -7.947768 -5.914326 5.702069 -0.42597795 9.384155 -5.0378695 -8.514022 -1.0364773 -5.410589 -1.4643588 5.5544896 7.9589825 6.7294965 -2.8288953 14.505877 -0.2830749 5.388349 -5.119791 -3.7233133 -2.8591921 -4.597394 -11.658157 1.7982528 2.348597 1.3499523 -1.2448132 3.3524828 9.0204525 0.14792871 6.849184 2.4466355 7.923237 -5.9406157 0.9618783 -0.85319424 -3.2447476 -5.416611 0.5274421 -9.035025 4.5908704 9.40213 0.4807 2.3764968 2.7629967 -1.5641046 5.556673 -2.6089263 0.24412298 4.211301 -6.299335 5.123972 -1.2971163 0.9299112 -7.6370206 4.744992 1.7004123 5.0931516 -4.971771 -3.1819842 -1.7453444 3.6947563 1.4009526 -0.8988148 5.538972 6.017571 11.028875 -2.9922495 -1.7548778 3.3449392 5.567995 -0.5155208 -2.9010818 1.8167659 6.178795 -0.8712294 4.0465813 4.217486 6.0168176 3.554206 -4.098337 -2.28889 -9.854031 1.1267877 0.0368589 -3.4098332 4.532345 10.380306 -6.8369155 0.41596755 -9.149896 -1.3860849 5.7253585 4.638588 -1.9409492 2.6198368 3.8996775 6.304834 10.537904 1.1502306 -9.326136 -0.053702623 3.3600442 -17.715729 12.009147 13.2739525 0.3261789 8.286011 8.37707 -4.296096 -6.3161798 5.0073805 8.539009 1.3292772 4.433558 2.101566 16.344334 2.5250778 -5.790047 1.3030066 0.42785263 4.9994245 14.142414 -13.809001 -1.6013367 12.793076 -8.713628 1.9567262 5.5702252 0.7045231 -12.057697 0.90719736 -3.8282547 5.439701 6.565696 11.47749 15.616076 -2.3405995 -9.712474 4.332953 -7.148659 -6.707969 7.3700294 -3.4791577 8.622091 8.504351 -6.181633 7.1595054 7.9335885 10.263685 1.9723644 1.4072185 -2.1100483 -1.4868209 17.928543 6.0682487 -7.1122994 -10.216023 1.6854447 0.6581766 -6.873101 -2.8125997 6.426919 3.446309 -4.4205236 2.6202078 2.7474318 5.581679 8.117844 13.907923 -0.03525684 -2.2837768 -1.717902 0.32641497 2.8378932 5.7627854 1.6648643 0.6340258 -8.641258 -1.8315645 3.9696321 4.991643 4.5506697 -2.1318977 0.99391145 -0.036009513 3.1429079 4.720499 -3.191432 -1.0610044 0.27700275 -5.73398 -1.8811307 1.5221893 -5.0695357 1.9349165 12.108213 -1.8056743 -2.933988 5.07217 -5.602668 4.468052 -13.573256 -2.3912761 -5.1789966 2.29902 -2.648902 3.987248 4.107369 5.092717 -5.4175663 -6.1070976 3.2493265 0.74022746 11.182022 -0.7044993 -6.938683 -0.57053035 0.3612266 -0.14240476 2.2346797 -4.318612 5.668915 -0.30192533 -0.0007277727 -0.54503214 -1.6753473 4.31857 4.4537573 3.338561 0.49142787 0.09779632 1.2802709 -0.9233511 5.046246 -7.2757573 -4.3295746 -4.0258036 3.3242567 -6.5075374 1.0486062 -4.6151443 8.610169 -0.43489954 1.7166302 -4.191695 5.9802237 -4.8819666 -4.793269 0.92324096 5.9916673 1.6711326 7.032449 11.083216 -2.7917972 -7.669816 2.9760704 -3.1130257 -1.2319026 -2.3332002 -3.6807327 -1.589162 7.340239 0.2670349 3.2026527 -2.8160596 5.0128226 0.68879366 10.067969 1.8723689 6.8739805 -4.2173986 5.355509 -8.928613 -2.1527812 3.615411 6.2461658 6.650187	2-azelaoyl-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has a role as a plant metabolite. It derives from a nonanedioic acid. It is a conjugate acid of a 2-azelaoyl-sn-glycero-3-phosphocholine(1-).
45480592	-0.59093595 0.39026394 -1.03202 -0.3191631 -2.6687312 0.61643475 0.68146837 -0.86216295 -0.75702596 -0.23993199 2.734682 -1.9401841 1.0824536 1.0151055 0.8876079 -0.57465345 -0.4709376 -1.7451701 -3.7946768 2.232174 -2.4046578 -0.92072606 -0.20895684 -1.2314414 -2.7737029 0.204826 -1.2790309 3.029724 0.8261447 -2.5723336 -0.10235959 -1.1412793 0.34992284 2.7208588 2.9498222 0.6375554 -0.423452 0.18932882 1.2900479 -0.30499467 -0.54778945 -0.53503895 -0.21671626 -2.3260472 -1.0476056 -1.4736605 1.7772872 -1.7127467 0.05559568 1.1569748 2.2294896 -0.6761685 0.9641025 0.88167304 1.5778359 1.3421872 0.14113663 -1.1180266 -0.8774351 -0.9616488 -0.553061 -1.1920162 0.48068497 3.573905 -1.3663812 0.7379801 1.6277139 0.6235429 0.74773556 -0.23360677 -0.9597628 2.9031217 -2.021689 -0.44844466 -1.1826319 0.66955197 -1.5990441 2.7811215 0.13242769 2.6441033 -1.5146483 -0.09219213 0.041416883 1.8013865 0.8173259 -1.7076924 -0.4496888 -0.97021675 4.1384315 -0.94034755 -0.97999483 -1.2465419 0.8001201 0.25775412 -0.020042732 1.9139087 0.6652637 0.07850616 -0.029288277 0.094754964 1.7718921 -1.2391621 -0.6537599 -1.0600727 0.1362144 -0.13810381 0.6116331 -0.8581294 -1.044299 1.855071 -0.6463759 -1.0532669 -2.5230327 -0.27136004 -0.76186275 1.0972617 0.15517852 0.52938735 0.35201162 0.45085663 -0.18652219 -0.20577814 -0.39846665 0.91272694 -0.64370835 -2.6929662 1.8643302 1.8107208 -0.5460323 0.09260141 2.5551271 -1.8043596 -2.6983154 1.8705475 0.7368108 -0.076794304 0.127534 0.6019739 2.7015216 0.14017266 -0.5329181 1.6198144 -1.4643637 0.098380655 2.3296916 -3.1873276 -1.7772453 1.746005 -0.4471993 0.07798903 0.20632204 -0.37793666 -2.2065473 1.7210743 -0.14540058 0.9392915 1.089303 1.3519833 0.2048856 -2.1188104 -1.1070535 -0.348916 -0.5704057 -0.023914024 0.3008908 -1.9525692 3.4434044 2.647387 -1.4552039 1.5037713 -0.119889036 1.646585 -0.26318973 0.7461717 0.37904117 -1.6996044 1.4270616 0.36232322 -1.291769 -2.2456067 0.5280801 0.32746118 -0.6095581 0.07158202 0.54850006 1.1773976 -2.115344 1.6986986 -0.008629616 1.0303749 0.8456433 2.368406 0.7472633 -1.3270435 1.4678081 -0.43614256 1.3565984 -0.20816003 1.500646 0.4713397 0.48880875 0.6626728 1.6911396 1.1321807 0.23099227 -0.48637924 -0.81084657 -0.8717491 -0.75360245 -0.0049113333 -0.5469129 -0.2589196 0.546318 -0.73084295 1.2679926 0.7924875 -1.2797157 2.0050113 1.2349895 2.2357414 1.9735968 -1.6970342 0.029942632 0.45069805 -2.4058814 0.72661465 -0.70458007 -0.8651317 -0.5815524 1.1117423 2.1364167 2.371424 -0.23487005 -0.42598134 1.1615266 -0.4764902 0.2922084 0.8487843 -0.49325392 0.40062127 -0.3041178 -0.7410836 0.4726727 0.5784017 -0.8802918 -0.0843938 0.4981046 -0.9560729 -2.5124846 -1.3460451 -0.054270677 -0.37381873 2.5945117 0.61784774 0.5022635 0.46477115 -0.0047584325 -0.2864496 -0.21311419 -0.0294502 -0.56539047 0.822765 -1.4020287 0.7541988 0.68730724 -0.019213662 0.22575194 -0.9263134 1.1488205 -0.26406646 -1.3212746 -1.2668586 -0.07527973 0.5234208 2.1043627 -1.4052112 0.94556546 0.9601111 0.7859874 -1.3828825 -1.4371829 -0.60533 -2.101613 1.9454688 2.6218073 0.06351291 -0.96827984 0.62975544 0.31590217 0.27235708 0.9722835 0.2128459 1.2030731 -2.9935083 1.138733 -1.273492 -0.7948712 0.8595542 -0.7333946 0.4524039	Chlormerodrin ((197)Hg) is chlormerodrin containing the radioactive isotope (197)Hg. It was formerly used as a diagnostic aid in determination of renal function. It has a role as a radioactive imaging agent. It is a chlormerodrin and an isotopically modified compound.
3081457	1.2029104 7.696398 0.5832136 -2.3251014 0.4675084 -7.3247013 0.18650712 3.461823 0.72499675 1.5618433 4.2107067 -4.4585767 -1.0965602 0.38795203 -0.6545025 -0.86572695 0.2553074 0.06211756 -9.538376 4.9652147 -5.1063566 -5.1007648 -3.545931 -3.9676857 -4.054599 1.2051817 0.10475077 2.5773616 -2.5736709 -4.471153 0.3015483 -1.1877207 -0.5184191 4.093136 5.2724075 3.448248 -0.67528594 5.369557 -0.48117417 0.86950487 -2.8852417 1.0173702 -2.6466706 -3.384429 -5.481907 1.4105321 0.8068741 1.9352418 -1.2714845 3.4738603 4.9183087 1.1608934 1.5604848 2.1991262 4.340476 -1.5538524 0.6741836 1.099756 -2.6069267 -4.3141513 0.09111448 -5.095181 5.819091 6.963274 -2.4461622 1.2076112 3.381207 -0.40179867 1.8879216 1.9953086 0.98261034 3.8142216 -5.014605 1.5389533 -1.8811508 0.75012004 -4.047106 3.5477936 0.8106716 3.8520937 -3.56996 -2.3075883 -0.03223279 1.8820508 0.9514643 -2.1341548 3.8087087 4.2778397 6.2279134 -1.4312638 -1.3306646 -0.75607705 0.88276035 0.54892504 -1.4681321 2.3148654 3.2427166 -1.4943893 0.91470873 0.9956837 4.9738226 2.6128693 -3.7284026 -2.7031164 -1.7589047 -2.0884626 -0.52133346 1.3747779 0.37622842 2.8899155 -2.6077933 -2.798193 -3.928707 -0.41355148 3.5416098 -0.5977205 -1.9702613 1.3215699 3.16098 2.656957 3.2863398 1.6207978 -8.309491 -0.44329453 2.180576 -4.4546576 6.676057 6.5538716 -1.817555 2.9369736 4.1916676 1.4999722 -4.558753 4.2514257 7.720725 -0.72625685 0.96668285 1.0922058 9.514692 1.5206007 -1.7880448 -0.8454717 -0.27940118 3.4994192 9.466052 -7.3852153 -1.5715022 8.031202 -4.992168 2.2738194 4.205769 0.6094035 -6.708797 1.0219598 -0.8936598 3.4634607 6.6502676 7.162975 6.569296 -2.2424998 -5.0142374 -0.17602225 -4.5330787 -2.4878743 2.8150034 -3.3741992 9.803593 1.675657 -3.6745172 1.594955 2.363649 4.7080603 3.2892413 -2.1261632 -2.101443 -1.0936261 10.495955 4.4406605 -1.862112 -4.6617355 -0.15934005 -1.3330233 -4.8244796 0.40182418 4.4561377 2.3283799 1.3356944 -0.87690115 3.0018718 1.0732538 3.6904132 5.9229956 1.5887787 -2.179927 -0.88167423 2.5062404 2.1064863 0.94374335 -1.3105961 -1.4417431 -4.7047253 -1.3603766 3.1841185 3.7208831 2.7064779 0.02258934 0.32737583 -0.63520813 2.1594968 3.5652146 1.6633992 -0.114969775 -1.0881782 -0.22786276 -1.0089391 2.0658002 -2.5003788 1.8096641 7.306789 -1.4258413 -2.755009 0.5998012 -1.5150317 4.22428 -7.3864717 -2.1104455 -4.268543 2.2971904 -2.0288317 2.2947357 1.15877 4.6549287 -2.742917 -1.9721184 0.60483766 -1.032782 5.017989 -0.45438188 -3.5732079 -2.4316173 1.2942857 -0.030964449 1.1791229 -2.3191276 5.131032 -1.2358043 -2.613642 -1.9194071 -0.2415754 1.8979334 3.5308805 2.1514306 0.17731231 0.8909503 -0.20603845 0.052129064 2.2008662 -6.822934 -0.8429414 1.4317667 0.03701077 -3.425492 1.0137647 -1.4274677 3.680598 -1.258322 3.549626 -0.3006928 3.4164205 -3.8278322 -0.58174473 1.9484302 1.1229345 -2.3174832 6.916565 5.927274 -1.654149 -5.83417 0.9235512 0.3302549 0.05011329 -2.2988408 -1.6577373 0.12541744 5.7275653 -3.7960935 1.0298868 -0.086012974 3.6033943 -0.86661386 4.9220495 -3.4365287 5.1418743 -3.9150336 0.7717256 -4.9701653 -2.8458338 0.9924348 3.6116815 3.636851	Glycerol 1-phosphoserine is a L-serine derivative consisting of L-serine having a 1-glycerophospho group attached to the side-chain hydroxy function. It is a glycerol 1-phosphodiester, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a glycerol 1-phosphoserine(1-).
46926099	4.111077 12.698057 2.3116307 -1.8919401 4.631709 -18.717888 -5.8684874 10.679008 8.749354 7.2397156 10.263545 -11.022378 -5.796083 11.11619 6.1299167 -5.889504 0.590715 -2.0082116 -21.329817 8.509781 -13.512505 -9.130123 -14.136153 -4.3989472 -10.230908 0.41226795 -2.9947822 7.539641 -3.259671 -8.198175 -0.119655415 0.5870727 1.5484991 5.6781845 13.115955 1.275609 0.93468904 9.525977 1.598903 -4.8680167 -8.623227 2.2752476 -2.2292137 -2.2597558 -8.155473 1.3158422 6.2269206 -1.2525595 -2.2490556 4.789055 12.618229 -3.4992151 8.929691 6.493326 8.79171 -2.649505 -2.7461944 -3.0189068 -9.273758 -6.7356114 3.4469688 -4.5352783 2.6871386 3.1069634 -4.9977193 1.099273 3.2487717 1.6679257 3.218038 0.6873933 1.0014617 0.6231836 -9.498746 1.8010073 -2.6751926 0.35028067 -13.235862 8.698793 4.7388926 5.6098204 -1.5513076 -7.433254 -0.41891083 2.7749643 -1.5971253 0.3228558 8.6467 5.60448 7.9123635 -5.4313703 -2.612993 -2.7269676 0.6839715 -1.788247 -5.8806286 0.22952223 11.74264 -2.8184028 1.3216059 -0.17223182 2.687199 3.1748762 -10.254335 0.918968 1.5915926 -2.7357495 3.4932194 -4.235072 5.0362635 8.95681 -12.155769 -0.71749985 -1.815751 -2.9850054 14.183536 0.2828245 -0.2103431 -1.0284892 11.310398 7.852508 14.123701 -2.5446265 -19.91047 -2.00606 9.134345 -11.764867 19.109438 6.911147 -1.33324 9.787315 3.9266007 1.5592487 -9.668601 11.877955 16.730247 3.4030344 10.207343 -3.8536737 12.365195 11.091825 0.81495893 -2.9560914 2.091153 6.854697 17.378922 -6.707046 -2.8642614 17.542534 -11.920863 0.47752857 12.185714 0.3609394 -14.04094 -4.530703 -1.3701957 4.2986126 12.451404 9.653432 11.101093 -4.0820947 -5.0300555 1.0914209 -14.719517 -2.1724896 4.2646694 -10.771964 19.959984 4.2741294 -9.229698 -1.5776768 7.441458 3.3728044 10.56443 -7.026435 1.6177248 -2.3656485 9.712373 3.265194 8.245226 1.0253417 -3.2644486 4.3695645 -2.7443113 -5.582216 6.7259493 -1.8339124 0.30403107 -2.2175846 1.2446607 -3.7199616 11.420515 5.5071545 1.6397036 1.1564524 -6.8293114 0.13006845 0.012935668 -4.874407 -4.521921 -2.059253 -3.7803843 -8.421226 9.116287 12.461833 5.633728 5.3704586 0.8915604 -3.7342231 8.976741 11.261517 -0.5509281 1.5632526 -3.1835597 7.2600317 -2.6232376 6.664235 3.2353287 4.832887 3.7925665 -2.3194754 -3.5306566 -14.249372 -6.02898 3.4255137 -5.651772 -10.790655 -0.6680931 -3.942303 3.8077703 -4.222013 -2.0591989 9.821025 0.607743 0.44050068 -0.3526296 0.4888724 11.075844 -2.945205 -2.7407365 -3.862653 3.2855947 -5.7927384 -3.9393387 -3.1104105 7.471419 0.49288094 3.2155395 -3.8333902 -0.15683143 -3.9039683 4.151626 5.043088 5.2803535 -0.5871529 -0.53271997 7.6871243 -2.019038 -14.484622 -3.2754695 -2.8187094 -2.4807925 -2.854907 2.385288 2.394186 2.6436088 -5.093548 -0.68056667 3.9320235 0.9056753 1.6260462 1.7274406 5.2209992 7.62276 -0.9873846 17.154358 2.748281 5.2346425 -9.487268 1.3513281 3.522079 4.1008997 -8.150339 -5.358146 1.0819252 7.7879686 -11.335731 1.8366789 -7.7091494 3.8370042 -3.8212316 8.911804 -1.063216 9.226989 -5.5759645 2.8422155 -7.1297274 -5.6344876 3.8234935 2.5969326 4.127268	3'-phosphonato-5'-adenylyl sulfate(4-) is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate and sufate groups of 3'-phosphonato-5'-adenylyl sulfate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and an organosulfate oxoanion. It is a conjugate base of a 3'-phospho-5'-adenylyl sulfate.
121596209	1.0942602 1.4472591 -2.3282585 -5.631102 -7.5619183 -3.8088675 -4.028127 3.8257837 0.473949 9.443154 5.79002 -3.579778 4.265329 7.2748146 3.8529797 -4.8887916 9.8998995 -0.34334344 -13.905622 -2.7479486 -0.16154337 -9.847661 -4.2315793 -7.3131933 -5.9221044 -1.7703233 3.2483852 17.12892 -4.3571973 -6.3036046 -0.715391 -2.284701 2.1340322 5.996513 8.613442 4.1693377 1.0186279 5.57657 -1.060884 0.43218553 3.1674576 0.68275696 3.5278723 -8.462782 -5.6942625 -2.221186 1.103393 0.99213415 -0.6008691 7.3035436 7.518395 -4.3848205 8.573658 5.635568 4.9908934 1.6488141 -3.6067364 -2.0565765 -0.81257886 -4.8321977 6.577576 -7.608488 -0.16881302 11.451355 -3.4693587 1.0362023 4.797428 0.80247366 6.1824617 -0.36572114 1.1099638 3.9031997 -10.91906 3.4653578 -0.12885818 -0.035262078 -7.3637094 6.315395 5.2048965 0.78918034 -4.92935 0.65917176 0.89789563 6.3425975 1.4547246 -2.214337 4.361595 -2.6483111 10.200787 -2.9979448 -1.1495445 2.7519 5.6831875 1.8442163 -1.9367317 2.3656852 6.8902307 3.3580818 1.5170028 -1.4101267 2.6304998 -3.169654 -6.9906087 -2.812759 -0.23459506 4.221459 -0.48147023 -2.4864807 3.740592 6.136032 -4.750057 1.2497107 -9.025443 -4.3762646 0.914562 -2.666884 -2.7743518 1.9964108 5.074274 10.418586 5.2344494 0.67136604 3.6764882 0.35220072 2.1217244 -14.766826 9.657492 7.3330755 -1.616744 11.227153 6.5122786 -1.0706944 -10.014535 5.696698 10.64516 0.30241877 0.8096575 4.5052185 14.353052 9.753259 -7.56055 -1.3397768 -2.7555141 5.826237 8.112178 -19.182587 -4.5026193 4.441428 -11.989646 0.7427888 -2.9225893 -2.6569335 -15.662727 7.6537285 2.8523088 -1.671959 5.5643144 9.909731 12.484644 -6.13697 -9.986901 4.576815 -3.4444814 -9.000271 0.20879637 0.5206733 7.545197 10.590134 -10.2628565 -0.9280143 5.1714892 11.157203 -0.118089005 3.4876776 -4.426491 -5.3994884 9.988885 10.515679 -5.330241 -2.4927552 1.8295052 -0.71878034 -9.327629 -1.1813216 4.579793 0.7576936 -7.390131 4.3043184 1.2489742 2.430114 3.2479012 8.893404 2.7701044 -1.947759 3.8534544 1.9571414 7.472148 -1.2348529 2.1827896 5.1611056 -2.9386692 -3.268061 3.3120856 7.344443 -2.798452 -0.8990467 3.954875 -4.5188656 4.501152 2.0133479 -1.384157 3.3867228 0.06373309 -8.481071 2.6881838 0.6357486 -1.0496907 1.2111539 6.911849 0.28091085 1.5702821 2.1655717 -6.1938553 4.5809174 -11.416605 0.19306457 -2.0757391 3.549334 2.0773969 2.235108 3.5274866 4.6055694 -0.051097065 -4.8253016 2.0157275 1.4735278 4.296218 -3.057281 -4.5629706 -8.513233 -1.8066217 3.691523 -2.2989633 -2.8765717 -1.1221924 0.8286216 0.9607696 -0.49900973 -5.8356137 1.3200369 3.3784575 3.580522 -0.65685064 2.5818758 -0.56828046 -0.42012122 3.0434806 -4.7898803 -1.1322405 -0.7967549 -3.0065281 -4.991152 -3.5213945 -1.4418623 -1.2259278 2.8584273 3.4633923 1.3338695 3.3453639 -1.5323341 -1.8563092 -4.08692 1.9290966 6.794746 3.7669716 2.2553532 -2.7434318 3.9306424 2.7310028 -0.82053083 -13.296668 4.168803 -7.459318 1.0516341 5.683156 -3.8924508 -4.673776 -1.1593717 9.715995 7.6376853 7.8155146 2.3891957 11.475992 0.81572974 -2.0909274 -12.061111 4.7825627 3.9586673 2.881933 4.759179	Yanuthone M is a class I yanuthone that is yanuthone K in which the double bond at the terminal end of the farnesyl substituent has undergone hydration to afford the corresponding tertiary alcohol. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 77.5 +-3.7 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is an acetate ester, a class I yanuthone and a tertiary amine. It derives from a yanuthone K.
53355240	4.081775 7.7303753 -5.288491 -2.2911818 -7.456022 -9.927558 -9.402569 -1.6958292 3.5517182 10.978698 7.3328567 -7.1033397 -1.7946448 16.041342 2.8976336 0.5066967 10.864959 -2.3072677 -15.385195 7.7972236 -9.4466095 -12.642532 -11.716206 -0.5268212 -10.106048 1.4985114 0.023642324 18.96495 0.29736266 -7.810916 2.541104 -1.2420689 -2.2024407 7.0217004 13.180633 -0.31220108 -1.459714 6.1521983 -6.738359 -1.8506098 -5.481285 5.7783647 10.596583 -6.1142097 -0.89761317 -9.008753 3.664982 -2.7773833 -1.9483769 8.744403 10.366722 -5.842708 7.5205293 -0.36325535 3.7347343 5.7173967 -0.06275997 4.584684 -3.4897032 0.17212062 7.076608 -6.681612 -4.552465 11.404701 -4.1908383 -1.0609734 6.544818 7.328774 4.465421 -3.1418192 -5.8915215 3.4869008 -9.08242 0.047175422 5.0179267 -7.2744117 -5.8255224 13.535118 5.620128 8.21851 -4.9416375 -2.624413 0.30166692 9.168872 3.7077298 -10.896054 7.344514 -4.9634085 18.427586 -7.8621755 2.7793229 -1.9640878 -2.8817294 1.3016188 -5.560662 7.440394 0.6899681 1.8755593 -3.102996 -3.7116017 1.118055 -11.661861 -12.154451 -0.50518 7.700924 4.6176057 -6.077342 -10.606875 -8.057769 9.855884 -10.608258 -0.54252803 2.8891718 -0.8637305 11.058406 -6.0312757 -0.46081072 0.24963436 7.391395 7.5227757 3.2814057 2.3783684 -6.2985907 -3.2615087 9.62844 -15.588187 14.611837 7.2061067 -5.5218062 12.489235 8.346263 3.0147617 -13.13951 4.115628 14.35501 4.383986 8.05557 5.8382945 9.935217 10.895406 -6.1987233 0.120699726 -1.9356267 5.645845 2.9630518 -7.415787 -6.4467134 6.127284 -6.6598096 -1.220873 -2.029368 -3.611193 -12.393237 3.5223138 3.3054168 -4.3837376 10.212539 5.1054025 6.7545795 -5.9727945 -8.754346 2.6515062 -8.439423 -6.417801 -8.135159 -4.1238937 13.171567 4.387681 -10.677939 -3.18537 1.1702754 7.306946 3.5300508 3.1321027 -3.7875748 -6.2640266 2.2129257 11.008442 -3.947456 3.3848443 -1.9517155 7.921895 -10.816032 -2.2949884 5.4099107 -1.4423485 -4.2762747 4.853678 3.8119862 3.664912 7.69734 7.803451 6.2251945 -4.7778997 3.3289208 0.07193963 9.869246 1.5409888 2.3034458 5.763617 2.1589363 -3.3068824 5.399876 10.982525 5.118713 7.5270395 3.441691 -2.099073 2.5277603 6.239525 0.00983046 -1.0935167 -2.9366486 -7.568831 2.1312606 4.7282166 0.73577464 -3.1492386 -2.778216 1.0698116 4.8404408 -10.497331 -5.2967143 1.8042456 -1.5846224 -7.562691 -2.3077729 1.3130515 0.3319669 4.0963798 2.0005124 2.0551133 7.0366516 -3.6964278 2.3192616 3.3080783 4.527666 0.73643297 -1.5327903 -10.344415 -7.162561 -2.7366586 -6.412513 3.7009978 -4.6522546 -3.4077237 1.2524621 4.7481775 -3.524929 -9.168613 6.125829 2.7075114 -2.4206567 5.2857566 -0.8969733 6.80178 6.1470966 -3.9214423 1.5873255 3.126827 -7.3919406 1.5113345 -6.6084914 1.0744004 -8.401756 -3.6227326 -0.00012113154 -4.0901217 4.3535233 -0.077240765 -0.71658075 -4.0126395 -5.049861 6.535706 11.084476 -3.021762 -1.0338981 -1.1529665 -1.4443191 -6.2949815 -13.140574 -4.5155287 -0.64075476 6.83901 3.5229893 -8.679401 -12.772402 -1.4987705 10.966002 4.5563507 0.36784205 -2.531542 17.061737 -1.9186296 -3.300439 -14.139868 3.569425 -5.108346 -0.8079116 8.291944	Paraminabeolide B is a withanolide that is 22,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role as a coral metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a delta-lactone, an acetate ester, an ergostanoid, a withanolide, a steroid ester and a 3-oxo-Delta(1),Delta(4)-steroid.
70680295	8.177175 5.671068 1.2141701 -3.517435 -7.2621384 -5.317199 -2.8163645 -4.0176435 7.456698 9.821525 12.648284 -9.6832 -7.2263145 15.583982 5.020232 0.49470222 21.649464 -5.4316325 -14.007617 6.8131166 -2.3135214 -19.295643 -10.374024 3.9613006 -11.850783 5.2309737 -0.52909535 17.482464 1.0043144 -9.742534 4.468716 2.5925229 -2.5176172 9.593035 16.826576 -1.7440325 -3.1929314 8.212405 -6.3073807 -1.5602355 -11.044082 7.628006 18.841541 -6.0113077 -3.5635417 -0.7319423 -0.015081249 0.63845396 -3.5883615 7.0141344 8.095978 -9.304838 7.397916 0.058108196 4.7251334 15.684883 -2.48181 15.011329 -2.991694 -1.8942584 13.024948 -11.286473 -3.5739534 20.573496 -7.262352 -7.1660233 4.333795 6.5422554 1.1205035 -8.006231 -10.416385 0.44780353 -13.006093 -0.9662937 7.956655 -5.633127 -0.5865104 14.314217 5.0433054 6.246196 -4.425907 -2.0689425 -3.5187218 11.825497 3.5775979 -7.386422 6.208575 -7.5558634 13.249439 -2.7812996 7.7199993 -3.0147967 -6.7738333 2.6070113 -0.94490534 7.8408284 2.4206579 7.3031936 -8.442746 -5.6697693 5.118261 -13.943248 -9.111159 3.3617706 10.228431 10.109283 -9.095094 -11.743343 -5.518622 13.353649 -11.971513 10.301191 8.824972 -2.110639 13.37955 -9.5310545 -1.0646367 -2.2917845 9.289312 12.368916 4.284566 6.578104 -6.0094676 -2.3499532 13.923932 -17.293556 12.3329 4.944789 -7.2095823 12.273804 -1.5294509 3.2512379 -14.68322 5.9572997 15.724185 6.079091 5.906793 2.792988 15.03484 11.392055 -9.606689 -0.12938502 2.7099195 4.432037 4.1334524 -9.230464 -12.739656 8.767495 -6.372877 -1.5337651 -7.3096395 -0.6443086 -8.795777 4.834413 8.616885 -0.6750129 7.4993606 7.623444 12.772613 -6.617604 -7.6699934 1.7848574 -7.8070345 -3.0111814 -16.912395 2.2371566 18.312046 3.8915715 -11.703002 -7.246972 4.2725744 10.734739 1.7407591 0.58712775 -5.8859534 -3.8990874 -1.3460407 10.842165 -2.7769828 3.0728066 -9.941453 5.5757656 -11.191192 1.1788235 6.2459254 0.86006755 -7.7126102 1.2795492 4.5521455 1.9582604 11.0661955 5.7761903 5.2452645 -8.51133 9.755465 1.9744434 10.418237 -2.1725981 3.2837853 4.946145 5.6466007 7.3860784 5.79546 12.78089 6.1291146 4.6935887 9.413653 0.15087116 5.0196 9.577799 1.4669673 -1.260452 -11.7826605 -11.023321 3.3008616 3.2719033 0.20130973 -1.8875246 2.8265364 3.6103058 6.858701 -9.258594 -6.133584 0.5196866 0.51941967 -13.670846 -5.207699 4.281133 3.289708 11.318771 -0.48163557 2.4647908 4.445876 -3.3691669 0.9462123 3.5778885 5.9868197 0.31921744 -7.4876075 -15.676631 -7.0914564 2.0948176 -8.939628 4.241513 -8.033203 -3.46703 -2.2763884 8.027913 -6.089574 -8.366217 1.1381685 1.0634704 -6.343294 3.4427671 2.8551188 14.616927 5.6017275 -5.6397777 1.990878 1.3781894 -13.650621 2.4850714 -6.223039 0.59776163 -3.2283986 -8.4382715 4.5191884 -0.56415516 8.2378645 -5.7460155 2.2178578 -2.5393803 -5.7180214 12.651196 12.340668 2.6304064 -3.9538977 2.5602708 -3.6673322 -5.970939 -12.898354 -5.1103787 0.16826561 1.3946705 -0.97483325 -7.931684 -17.828388 -0.62001675 14.121421 6.5068035 8.354943 -6.558145 22.633625 6.0206046 -7.2383785 -20.27446 2.2987132 -5.0846443 5.1548963 9.359384	Anagalligenin A is a hexacyclic triterpenoid that is an oleanane substituted by an epoxy group between positions 13 and 28 and by hydroxy groups at positions 3, 16, 22 and 28 respectively (the 3beta,16alpha,22alpha stereoisomer). It is isolated from the whole plant of Anagallis arvensis. It has a role as a metabolite. It is a hexacyclic triterpenoid, a cyclic ether, a lactol, a tetrol and a secondary alcohol. It derives from a hydride of an oleanane.
53262842	3.2204318 12.927233 4.885 -13.218579 0.47246733 -17.270538 -6.469361 6.7777734 -5.3432302 8.3888445 11.668089 -13.381587 -0.027223378 1.7430289 2.197473 -7.300867 2.6176245 3.9297316 -28.18094 3.653082 -9.9605 -12.7502365 -4.9415197 -20.898401 -10.826653 10.648912 4.451592 18.029217 -8.520528 -11.930786 2.9186962 -7.631343 -0.88043827 12.855649 21.184683 10.860681 -7.167225 20.83446 -2.9723606 9.650036 -5.6270847 -12.198356 -2.158191 -3.237085 -16.181618 1.8390648 -3.0078347 7.8175855 -2.5341463 18.724482 14.559039 4.8598285 13.910147 8.867386 13.5308895 -9.138283 0.5351538 4.1059904 -0.14849384 -8.38459 0.4723178 -19.695864 3.5345492 20.889864 3.6968098 1.7515588 3.4878447 -1.5726881 5.13725 -8.366905 2.844264 2.0045044 -12.955111 8.565948 -4.1588116 0.5122646 -11.301403 13.295282 2.6310241 3.2142122 -14.674633 -4.574453 -0.22853392 13.608802 5.452562 -2.9977412 7.259976 3.9429858 21.41833 -10.477985 2.9547937 6.1993704 9.395137 -1.440146 0.74464047 -1.643449 5.2024074 2.645996 5.736345 7.9300704 12.299541 4.9275594 -13.96138 -3.555121 -6.1275797 8.762054 -0.6802741 4.8810635 6.575375 13.859899 -11.770542 6.42081 -13.096264 -5.428994 7.16253 -5.957815 -9.554549 10.327414 14.621799 19.168432 22.756493 6.2455444 -9.51254 0.06764011 10.536274 -32.99975 19.124777 22.02637 -7.2896595 14.410925 16.645798 -6.822001 -12.396576 12.508056 21.291113 -4.5350027 6.527495 1.3511168 27.97965 6.9437995 -12.5683565 1.2873161 4.2501717 10.357194 25.214891 -29.316807 -10.614977 20.912283 -20.278208 1.7723129 5.535691 0.014036939 -17.497587 8.53884 -5.4532976 5.640532 14.187759 20.563288 31.009295 -5.9423594 -23.83767 6.4469733 -9.035966 -13.339056 14.570964 0.80270964 20.689404 16.09429 -10.808554 10.08605 7.2801495 21.197603 0.69490314 -0.026991025 -6.830496 -0.11253779 27.451817 15.175036 -18.632729 -20.211432 -3.5196164 3.4793983 -14.32887 2.510301 12.881149 5.505344 -2.2605479 -4.4404845 9.494537 12.092251 6.608065 22.3137 -0.6782915 -1.2474885 2.103653 7.2176795 5.870317 8.659351 8.8511715 3.3489056 -5.313607 -0.548968 7.5445724 9.760171 5.272977 -10.108348 0.012081541 -2.005831 3.3884134 2.9681058 -4.459153 -0.6328194 4.5353813 -16.087843 -0.64182234 2.694437 -7.1403465 -3.413852 15.029085 -9.028819 -5.1764 10.518676 -7.372736 11.464747 -27.967466 1.2318504 -13.774036 1.9004914 -6.90369 13.449277 1.6361225 3.7748415 -5.5156045 -6.5355506 2.919218 -1.4410981 19.427607 -2.194965 -14.694032 -6.275815 -3.8376625 -4.314282 4.6526875 -6.2389493 9.543999 8.173411 0.345316 -6.742354 -8.121721 13.875847 11.369141 1.6255058 -3.3036175 8.036222 6.713136 -3.1294744 11.76564 -15.006391 -12.965165 -4.137066 1.1558049 -12.0249195 -2.8066351 -6.3231735 7.9768806 0.9719703 9.123883 -3.8706875 16.29043 -6.5674105 -6.604745 -5.6576977 0.19150412 3.730949 8.766596 24.177197 -4.571551 -5.266143 14.348144 -2.505015 -9.129348 2.5198739 -4.470626 0.23106354 19.767948 3.6553347 -2.2980855 -3.8736832 17.170229 12.4532795 14.13926 2.234219 18.20158 -3.2787611 5.89636 -15.288115 4.8347764 0.14509307 8.755231 7.1631303	Chrysogeside B is a glucosylceramide isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite and an antimicrobial agent.
22052920	-1.838916 1.7556038 -0.706414 -1.27377 1.1449771 -6.0222187 -3.3012352 1.8585683 -1.2005122 1.5833323 4.582771 -3.009709 -0.20682031 4.2660184 4.1801643 -2.618322 0.024414815 0.029754978 -6.682053 3.6658976 -3.8765934 -1.623671 0.252701 -3.56841 0.40100434 -1.7056762 -0.43194392 3.7545218 -3.1635113 -0.78347075 -2.0096118 -1.416997 0.6381664 2.3185627 -0.17185816 2.4346542 0.37815794 2.1239572 -0.74338436 -1.5748942 -1.079846 1.0876861 1.6274887 -0.333887 -1.6311848 -1.605418 5.0832653 -2.8162801 -1.4028132 3.5703368 3.930145 0.9185013 3.081489 2.4663954 -2.2951436 1.1566956 -4.007524 -1.7183332 -3.1791434 -0.7702845 -0.047089495 -0.20185012 -1.347235 -0.041484177 -2.0162787 0.77898884 0.087038174 -0.030183293 0.009665176 1.7263308 1.415905 -0.21677211 -0.013495326 0.6882765 -2.098981 -2.5830147 -4.362449 5.2199755 4.0550714 4.6920514 1.6927879 -2.6033235 -0.42243505 -0.2816939 -1.203846 -1.3742194 -1.3122036 -0.2855407 4.738527 -0.023959816 -0.37976715 -3.1270738 -1.6966833 1.3815987 0.6014282 1.1643728 3.004451 -1.2107226 -3.369966 0.9381189 -2.5143254 -1.3296955 -4.1264157 -0.4211472 1.7021933 0.75872403 -0.87583345 -4.10263 1.9131145 -0.62088203 -4.773472 -1.6813362 -0.9166069 -1.3595065 3.8873367 -0.802549 1.9213376 0.18708129 -0.5789143 4.6228824 2.8263311 -0.2390113 -4.0069695 -3.1357014 4.5980453 -3.6185145 3.0421398 1.3726723 -0.119560376 0.61842906 2.0514169 -0.7106018 -2.6675408 0.94872224 2.6339376 2.3275096 1.4109102 -3.685803 0.67343277 2.7818143 -2.7990136 0.028212328 -0.8007768 1.1014404 7.287397 -2.2311633 -1.0321699 1.3821595 -1.601436 0.4305334 5.5049715 -3.4570384 -3.9732382 -0.7082307 -0.5030858 1.8743682 2.034009 -1.0329103 0.28019428 -2.5448682 -1.0971339 0.11854223 -2.6211944 0.78591555 3.09854 -2.0860775 5.333665 1.2953585 -2.530416 -2.2482524 1.9301686 0.54002047 3.8032603 -0.92988575 1.4989704 -0.83105016 3.7758152 2.0891685 -2.5887854 -0.30218545 2.82322 2.4978125 -4.0009513 -0.51844007 1.7642844 0.7791864 -2.5182111 1.6292685 -0.25463986 1.2272062 3.5806773 0.91781354 1.3294015 0.38246396 -3.867919 -1.8827168 3.2859435 -0.3651874 -1.1262484 -1.0401747 -0.87940305 -6.7643323 3.4192128 3.3488204 1.0106276 0.8439818 -0.53520596 -0.2964098 3.3277624 3.5621736 -2.369336 2.4747596 -1.2081811 0.6081013 2.4055653 -0.18937734 -1.204628 0.24367955 -1.2293612 -1.9013286 0.07713733 -3.5740902 -3.663528 -0.3405196 -2.9517965 -2.0996764 3.4253166 0.74583954 1.1289033 -1.002774 1.118921 6.017839 1.3496345 0.34014416 -1.314812 -0.44120085 -0.3352358 0.31639653 -1.4813497 -1.553265 0.68680155 -2.6311014 -1.2878267 -0.6354747 -0.042512074 -0.30401194 3.1297278 -1.5903022 -1.9791312 1.2476485 -0.45991135 3.9303582 2.4774919 -0.47238058 -3.5284803 -0.5359431 0.6928152 -3.792851 0.74259955 -2.2550087 -0.029514834 -2.0936606 -1.1612347 1.7325448 -2.57439 -2.2516825 -1.7020073 2.3721237 0.04026652 4.074796 1.7586884 -2.0142283 0.67282736 6.7123785 6.215097 -1.6966012 2.7541025 1.4451901 2.3744614 -1.5319328 -4.6990447 -4.239276 -4.117765 3.9901567 4.9628496 -3.4293373 4.352054 -0.99964863 4.56666 0.7886488 3.4631078 -0.09362798 4.2353377 -1.2853205 1.0931897 -1.7921786 -0.09376626 -0.73620373 2.8129885 2.1508825	Pyrocatechol sulfate(1-) is an organosulfonate oxoanion that is the conjugate base of pyrocatechol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a xenobiotic. It is a conjugate base of a pyrocatechol sulfate.
440083	3.0623226 17.985264 1.6461569 -1.4570373 5.0278025 -21.775215 -1.4671245 11.257102 10.403721 6.4924865 8.6200075 -12.430109 -4.3584924 12.169758 4.7881126 -2.4479375 3.9176276 -1.7390273 -26.461302 12.294317 -12.680582 -11.437515 -16.615475 -5.743062 -12.891455 1.8878938 -3.0177004 9.968171 -1.5712941 -9.511076 1.285072 3.0523155 4.106036 7.156414 16.200464 2.6355329 2.0775697 11.248643 2.6756637 -4.596058 -10.22376 4.861839 -5.849612 -6.293931 -12.273522 0.7050396 5.087847 0.96350163 -0.09612721 6.5462904 13.681533 -3.2065465 6.7232194 7.2264752 13.403963 -4.122744 -2.0447252 -1.3363132 -8.799063 -9.29328 1.7340463 -7.4610534 8.281253 10.335147 -7.0537853 1.436719 2.9988053 1.3182158 5.07567 2.6348562 1.4962074 4.9630113 -14.921683 5.1064997 -0.83545536 1.8277396 -14.229932 10.777492 2.4320168 5.8378325 -3.713925 -7.2535543 -0.121609494 4.650343 -1.7985166 -1.3584974 11.713138 5.0079656 10.342536 -8.105753 -3.889651 -4.957228 4.716825 -1.0579803 -5.46609 0.32294178 11.201308 -3.3221335 3.3408906 -1.3610693 8.305862 4.496639 -12.718443 -1.809089 1.7184347 -3.0691814 4.0694036 -0.38904148 4.4071302 12.13858 -10.040685 -2.5427978 -4.2013135 -2.6104102 14.222767 -2.9551666 -1.8044622 0.74556696 12.764226 7.1645722 12.839003 0.007676862 -23.954117 0.16463684 8.650273 -13.889475 22.678253 11.414231 -4.9825063 11.88993 5.077428 4.8067865 -14.255853 14.262151 24.273687 1.9482017 8.879829 -1.1542834 19.15592 12.620157 0.6849985 -2.4722233 2.52605 9.64455 20.954954 -12.492939 -5.1341143 20.94912 -16.811865 3.6312072 14.38086 1.3368384 -20.97698 0.34393388 -3.1848843 7.212612 18.27136 15.006998 16.058353 -7.457919 -8.531358 -0.23800188 -18.0148 -4.329417 4.0431347 -11.322097 28.239307 5.8680673 -8.101721 -2.4811249 6.8249946 5.1977315 13.022418 -7.245743 0.111276865 -3.5440142 15.411242 3.3864455 4.9216385 1.4286001 -3.9434605 -1.4891121 -4.6677914 -4.199757 11.781576 -0.30587387 1.9828976 -5.0341086 1.2128432 -5.4550977 13.723165 6.424652 3.6389804 -3.1531858 -4.5476046 5.5872855 1.0336264 -5.169556 -4.7169046 -2.8613992 -5.2747135 -5.387783 10.390008 12.495467 6.305218 4.229102 0.76869833 -4.7637677 8.969251 11.5815525 3.5962946 2.6978765 -2.8414025 6.3813934 -1.5322286 8.95852 -0.0719592 8.268789 10.35156 -3.0924203 -4.7516413 -13.810121 -5.566717 6.5233912 -8.774112 -10.325549 -5.5822043 -1.4605935 2.6836352 -3.4895928 -0.12185775 9.470676 -2.475381 0.0728115 -3.050089 -0.5285888 12.280162 -2.9058156 -5.468594 -5.1662416 1.6537951 -4.1653967 -3.919666 -2.485218 10.064181 -2.3241367 -1.8509983 -6.707536 -0.31104958 -3.8560562 7.074985 5.6271176 3.7562115 1.3566427 1.3102778 8.886365 -1.7853216 -17.717749 -4.717888 -0.045187652 -5.171524 -5.0239487 0.23427245 1.7229713 4.0058413 -4.4949517 4.6998873 1.101948 1.3111361 -3.0798223 0.8628711 6.807713 7.6853356 -6.305411 19.089361 7.9116154 0.6955082 -12.245029 -0.56336594 4.1391296 5.359223 -8.229785 -4.488819 -0.4036901 6.62443 -12.408099 0.43479618 -6.9964914 4.609094 -5.3585563 6.9863787 -6.279536 10.484397 -7.6003704 1.8858747 -9.162804 -6.2838626 3.4241889 4.41986 5.6262236	3-ADP-2-phosphoglyceric acid is a 3-ADP-glyceric acid having a phosphate group at the 2-position of the glyceric acid moiety. It is a tetronic acid derivative and a 3-ADP-glyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 3-ADP-2-phosphoglycerate(5-).
24011606	-4.3392777 2.456151 -1.5427204 -2.7002428 1.0637535 -9.2262745 -7.3236785 1.7150075 -1.3506095 1.2918675 9.750986 -10.473062 0.64662826 15.95268 9.784859 -0.6155661 6.6180053 0.58771336 -14.205791 7.1445436 -3.8310547 -5.608136 2.1213424 -7.1328397 1.9394673 -0.6990783 -2.1340175 10.375047 -3.2853026 -2.2256496 0.36168575 -1.3315394 5.7416363 4.67664 0.51050824 5.0040555 0.27095458 2.4133139 1.906656 -2.9322307 -0.78895974 2.8864667 -1.4280553 -9.02609 4.6455383 -4.800274 10.499348 -6.281104 3.7571404 8.500974 6.854265 -1.7416934 3.9737117 5.2307773 -2.2354426 2.7852612 -8.05245 -5.5071077 -4.9189825 -2.2856257 -4.7340493 -2.8898482 -3.566825 2.917371 0.06683127 -2.7641778 0.7814526 1.5860261 -1.2945521 6.024306 3.947514 -1.711395 -0.17756234 1.8582788 -3.2632341 -4.8046036 -8.932734 14.016182 10.154738 9.784259 1.1669102 -5.5661225 -0.12037662 -0.7286802 1.1690626 -1.0499758 -1.9944233 -4.675029 12.970096 -3.9363973 -2.3526013 -8.534914 -0.056954786 -0.5693139 4.271193 1.9618495 1.851969 0.7000228 -5.0156503 0.4036611 -0.8934643 -9.491057 -8.454172 -3.068959 5.834994 3.3258593 -0.15428843 -7.4453344 3.914142 -1.1392242 -5.934793 -2.253967 -4.593312 -0.54381895 10.025163 -5.2785454 1.9959304 -1.958124 2.855644 7.9600205 5.755678 0.7519615 -5.933108 -1.9159089 10.529541 -8.879711 5.8928733 6.7034163 -6.65763 2.2055564 3.3250923 2.00917 -10.110041 0.9730623 11.954597 7.066356 -3.5699086 -5.262162 3.6349843 9.192708 -5.1356263 -2.660421 -3.0892236 5.8223195 12.384494 -8.490261 -1.4351968 -0.06300813 -7.6635594 1.5805317 10.787073 -4.1188884 -17.143255 4.45491 -4.721477 4.262141 6.9292254 1.2487102 0.23799193 -10.276421 -3.8828351 0.27753514 -1.880227 -4.3797235 12.359333 -3.7679448 12.451357 6.6536775 -3.2528653 -5.05717 1.112274 2.9791944 7.286526 -2.7340624 3.3291254 -2.0324795 5.0533924 1.2841719 -5.4564276 2.9936516 6.617646 -2.2064092 -9.58965 -4.536866 4.926796 -2.8325133 -8.318667 4.5259776 -0.3846539 2.4736342 5.463439 -3.0005744 0.7704645 -0.024168164 -8.30382 -1.6413159 4.2816644 -3.8636436 -1.9807192 -2.6241083 3.4894664 -9.263498 2.9826133 3.074901 -0.7762193 -0.4468936 -2.4553308 -1.9343867 6.4642944 2.6916373 -3.824563 7.8883615 0.01529257 -0.75775266 5.0772147 1.697035 -1.2601973 6.7876053 -1.3207048 -4.421651 3.5555892 -10.755655 -6.5259514 -3.124274 -7.8217235 -1.8292266 10.17972 -3.4048884 2.542408 -6.254094 5.366284 12.081338 2.8557513 -3.347765 -4.4748955 -0.17759618 -3.0311797 1.6064407 -0.4258862 -3.070955 1.1358035 -6.893449 -5.4625173 -0.5709659 2.327081 -2.3225892 4.592107 -1.0660765 -3.6035857 2.2578073 -0.03889431 6.8133383 6.480207 -0.032297038 -4.449286 -1.6452308 2.3893545 -6.737316 1.7821058 -8.589803 -0.75779724 -6.0669856 -6.955704 6.553268 -8.852357 -0.25167063 -2.6279008 0.9547422 0.63209033 6.851096 4.7800546 -4.621371 -0.17875166 12.887308 12.699475 -3.4052618 6.203167 6.97129 3.702465 -1.2544379 -11.401278 -8.910501 -7.8351784 9.190091 7.0780997 -6.1460423 5.466119 -0.017348886 8.701378 1.2093397 0.75725985 1.650359 9.101758 -3.534151 2.8792288 -4.484662 1.6370664 -2.4301157 2.8336744 5.8244066	Candidusin A is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, hydroxy groups at positions 2 and 3 and a phenolic group at position 7. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a member of dibenzofurans, a member of catechols and an aromatic ether.
3083220	0.4528976 2.3328056 -0.28471673 -2.0893192 0.2626805 -2.8286157 -0.6300727 1.6986513 -2.2337408 1.2710364 1.423127 -4.2282386 -0.38623676 -0.54993343 -0.5238868 -1.3613515 0.08926073 0.011891354 -4.105302 1.4375585 -2.7139142 -2.8903074 0.4751063 -4.085625 -0.9893456 0.7667583 0.8624473 2.6731176 -1.9738963 -3.1180189 -0.029574692 -1.8275254 -0.94853806 3.179432 2.0388498 2.8581681 -0.965671 3.896533 -0.67750496 3.0535452 -1.8136649 -0.63674664 -0.28670558 -0.65774155 -3.842247 0.45936313 -0.36148715 1.1383551 0.21439648 3.2590585 1.9768282 1.7238997 1.4835895 2.059708 1.1263638 -1.0953496 1.593271 0.099485144 -0.0133854 -1.7844398 0.2883213 -4.419498 2.588672 4.3053174 0.50603604 0.5250451 1.2159957 -0.74385417 0.75805914 0.1756807 0.7682275 0.76079565 -2.5615196 1.4853163 -1.0920824 -0.018721864 -0.861496 1.9547668 0.84952897 1.1859124 -2.5871778 -1.251091 0.13686869 2.6677167 1.3118651 -2.1554554 0.9082604 1.4101213 3.973899 -0.91262144 0.13974373 1.3897647 0.49949348 0.44138366 0.44865364 1.1246506 -0.17729446 -0.5639301 0.6748909 0.5978726 1.6285493 0.6665768 -2.3626544 -1.8796021 -1.5891376 1.0777947 -1.5786583 1.3845063 -0.5544462 2.796413 -2.0400832 -0.17124352 -3.2465851 -0.9141091 0.22799316 -0.7513921 -0.06368852 2.6933866 1.6036316 2.4206133 2.4207711 1.2509207 -2.2751043 -0.93232226 0.293709 -2.6606734 2.9746618 4.018091 -1.4191759 1.1903299 3.7316067 -0.61219394 -2.7971137 1.816232 2.556975 -1.1801655 -0.024553254 1.0451225 6.104007 0.062502906 -2.4855087 -0.4189857 -0.8348818 2.2763705 4.052908 -5.060462 -1.1867766 2.4739227 -1.8331609 1.4515561 0.40938538 -0.510628 -3.931964 1.4459296 -0.59535855 0.6792435 3.2838843 3.4328523 4.4021893 -0.56420815 -4.121681 0.62611616 -1.2988405 -2.5316887 1.6878018 -1.2619306 4.2720127 1.8496562 -2.0821893 1.8400284 0.9687402 3.7818313 0.96524644 0.78431916 -1.0373098 0.4202879 5.0345774 3.1391516 -3.1678271 -4.653206 0.92182815 -0.55232966 -2.9556186 1.0510101 2.916078 1.4616333 -2.0008173 0.6055907 2.1805136 2.7719564 2.0071752 4.41316 -0.40895897 -0.18233068 -0.15228476 0.79966325 1.8806342 1.699561 1.2439188 -0.19875234 -1.925395 -0.23065916 0.83038795 2.139255 0.24165091 -1.4666982 0.61076915 -0.13066657 1.3016093 1.7146615 0.13290654 0.32997394 1.0757527 -2.0169954 0.7814573 -0.28785795 -2.5866077 -1.6026427 2.6169522 -1.5742769 -1.3116282 2.5141392 -1.3108345 2.7914069 -5.9101987 0.44045 -1.9470071 2.0380683 -2.2542052 1.7209843 0.7833071 1.0588094 -1.4748936 -2.0976331 1.4349401 0.025995934 3.348949 -0.025879696 -2.4172685 -0.8897382 -0.029538695 0.05875497 0.9675274 -0.41323546 2.6816077 -0.35148928 -0.14448732 -0.55078435 -2.3772967 0.7798003 3.1950336 0.8053592 -1.1052744 1.3496574 -0.32422662 -1.1373878 3.2486374 -1.4897279 -1.438549 -0.5907382 1.1447386 -2.5115154 -0.36882636 -1.4437603 1.2783078 1.3110884 1.1681243 -1.9255224 2.781521 -1.351825 -0.30669907 -1.0324788 0.513181 1.2283512 2.0160162 2.1806262 -1.4564704 -1.3516876 0.9858021 -1.1263992 -2.6305406 0.47989935 0.70397973 0.15605505 3.0637324 0.25182742 0.54664755 -0.49903348 2.0976598 0.21104719 3.284578 0.01598607 3.2556026 -2.3061633 -0.24633616 -4.9657664 0.34889105 0.0523972 1.9353437 2.452663	3-hydroxyheptanoic acid is a 3-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 3 is replaced by a hydroxy group. It is a 3-hydroxy fatty acid and a medium-chain fatty acid. It derives from a heptanoic acid.
70788992	-11.667036 27.672247 12.623247 -5.2343245 -2.4503646 -72.346 8.393286 -2.3232474 41.41995 16.174952 1.236438 -17.294874 -34.680035 21.66542 17.890577 -7.527163 21.149343 -31.601505 -87.373604 42.528725 -22.87933 -60.356613 -41.891266 -18.503794 -31.300417 9.513388 11.940121 25.217827 5.861968 -25.174116 10.83933 -11.434933 8.294934 33.8407 61.29267 2.455625 -19.359362 39.281452 5.7808137 1.2988925 -40.02605 18.431374 -4.0555925 1.3861425 -12.655807 -1.6470855 -4.368098 26.524319 -7.3927054 76.08761 29.493023 -11.313171 37.3995 8.224593 55.814438 3.0841954 -12.396245 40.752666 -14.039929 -8.243734 19.568525 -27.846758 6.03138 25.59711 -25.175348 -0.38292933 21.09368 14.797271 -0.69308317 -26.756021 2.26661 16.821533 -43.81154 14.749162 -0.7233112 -23.134893 -63.323116 40.422592 0.5494025 12.298905 -40.044746 -27.353508 -19.370687 13.24301 23.238804 -13.323281 31.43666 9.816552 32.48267 -10.615369 -5.5994205 -0.9907987 -1.7007698 16.424484 -8.615261 -11.051396 31.64555 8.849771 -1.2297959 -15.332017 38.187008 -5.9245124 -51.09034 -5.1894827 32.872097 13.08233 -9.723243 3.888035 4.15115 22.499779 -28.372093 20.19397 10.1904 -5.660281 54.43689 -35.04242 -15.56468 22.137598 38.223408 29.371613 30.939503 13.89229 -40.805336 -13.977527 27.809875 -70.66677 60.959415 33.420967 -45.704544 30.454647 0.38627657 18.523 -52.717064 62.75618 78.9788 13.505279 15.365104 -12.618615 63.19408 50.542446 -28.940283 -3.1416435 10.559248 18.355597 78.87051 -33.60953 -27.639912 60.39338 -44.63635 6.4679184 26.498085 18.002487 -38.39144 16.349342 3.8964467 19.1464 68.6309 38.146915 72.477844 -17.853458 -68.60273 1.6371107 -33.866375 -1.8769422 19.314703 -10.434139 101.07683 28.790848 -44.083416 0.3668068 29.37093 42.067287 31.23485 -7.6677327 -13.693742 1.7930595 53.421787 51.711143 -13.87602 -10.05326 -38.470997 5.7676435 -38.413776 4.9395156 5.008855 -11.062464 6.809047 -25.5873 15.800387 -1.511997 26.545252 21.286108 11.993526 21.586578 6.1290655 25.45233 11.179025 4.390157 9.787869 8.000376 1.4761007 -3.5445652 21.140392 50.15169 20.018818 -3.5996814 -5.113999 1.0655522 -0.45942882 28.28748 10.695096 -10.57236 -26.644829 -13.167411 -16.032806 31.216032 -9.461579 -1.4136539 19.00227 -18.778133 -6.33192 0.27007854 -4.925905 36.710022 -20.552572 -33.043728 -35.4082 16.559338 12.640556 21.956081 0.49364704 10.684368 7.9461274 2.6626318 -5.2162175 3.931794 36.92863 -2.273772 -53.537304 -27.028915 -8.80252 -2.123105 -2.426902 -10.441683 31.497911 6.5209513 5.0931396 -25.105873 -11.986796 -8.264338 16.50161 12.800964 -22.587801 23.719484 20.907085 28.8556 2.7899468 -51.36071 -21.130741 14.9503 -25.657795 -23.826092 8.065808 -5.5596642 7.6737247 -13.465092 25.57848 21.104778 39.914555 -11.47779 5.3585753 1.3822547 2.8571885 4.7414465 55.834023 49.555973 -9.022858 -24.711565 25.314068 24.079504 -1.9878643 -7.4549136 10.553573 4.3057766 36.252537 -32.455723 -22.803185 -12.618794 45.062145 10.790959 22.609114 -27.412037 66.35854 -10.118833 12.742244 -59.769802 -11.701459 -15.3079 31.669405 16.150454	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is an amino nonasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected by (2->6), (1->4), (1->3), (1->4), (1->3), (1->4) and (1->3) linkages respectively, to the reducing-end and proximal N-acetyl-beta-D-glucosaminyl residues of which are also (1->3)-linked alpha-L-fucosyl residues. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.
6323	-0.46321929 -0.6593048 -0.5882125 -0.0007774029 -0.91879404 0.4738729 0.6265539 0.35711104 -0.16987684 0.020803314 -0.13448417 -0.2355364 0.09612124 0.5792662 0.34848818 -0.16672722 0.2365443 -0.3568886 -0.8671663 0.14834303 -0.85000855 -0.06308539 -0.11012703 -0.2614874 -0.4610126 -0.076137364 -0.5565312 0.7343675 0.41684872 -0.498933 -0.15952331 -0.069204725 0.22649717 0.55175644 0.7787334 -0.11970871 -0.2560972 -0.17181896 0.4377722 -0.4455588 -0.092814356 -0.26343766 -0.17293304 -0.67246217 -0.25465998 -0.046864748 0.6324311 -0.10037009 0.14697137 0.38971892 0.31302723 -0.20131902 0.097507074 0.66010714 0.08850415 0.31897053 -0.15603566 -0.37693134 -0.062426258 -0.23602413 -0.12823448 0.23384604 0.20843671 0.14178121 -0.26714623 0.1512368 0.34584984 -0.30011058 -0.0574985 0.2320745 -0.13231027 0.3238765 -0.41361612 -0.05858389 -0.20298919 -0.1133776 -0.06215401 0.13942093 0.49745435 0.0017176755 -0.094199665 -0.05881748 -0.2725877 0.4105254 0.15406962 -0.306282 0.17254233 -0.45091033 0.63882357 -0.17658687 0.092880696 -0.47988948 0.09229275 -0.37043205 0.02342607 0.38220355 0.2671032 -0.15420333 0.26711312 -0.087480836 0.23652792 -0.18072534 -0.117984265 -0.2431356 -0.021161556 0.14627537 0.21569295 -0.0008052774 -0.13285217 0.39518106 -0.3472681 -0.06990535 -0.4145233 -0.25516188 -0.27905864 0.18628457 0.08840672 -0.06874937 0.6185963 0.3324859 -0.3422359 -0.07229282 -0.07996532 0.17780288 -0.07587177 -0.4738873 0.17250276 0.24546881 0.037865333 0.4972674 0.4259253 -0.75461864 -0.9452338 0.050639395 0.07622045 0.2911523 0.16964462 -0.18805927 0.66466963 0.4001546 -0.33112872 0.34283704 -0.20130087 0.18054447 0.63166475 -0.42870438 -0.6576828 0.6981318 -0.4411373 -0.09662083 -0.19941704 -0.46201962 -0.8006041 0.16202578 0.2292828 -0.1939574 0.050674975 0.13305584 -0.28087413 -0.109556064 0.15463668 -0.1966025 -0.15715538 0.09071997 -0.40754247 -0.36644402 0.425213 0.5025877 -0.33040777 0.30719703 0.32979888 0.5544944 0.14251883 -0.21733916 0.43437785 -0.5613137 0.043640073 0.07029539 -0.11102486 -0.01939778 0.3811764 0.058057368 0.108896464 0.050235294 0.010232799 0.15114966 -0.7768505 0.48664615 -0.15313548 0.039101064 0.47983888 0.23930724 0.21258466 -0.28129667 0.12078586 -0.21650259 0.20812765 -0.083392136 0.34895575 0.25635198 0.2526356 -0.12690505 0.89599985 0.19038902 -0.03677176 -0.19308092 -0.4941632 -0.2944649 -0.31960556 0.12475389 -0.5018768 0.46496373 0.08548035 0.06411801 0.917503 -0.0028721541 -0.30155087 0.3660463 0.15043303 0.5556954 0.5898752 -0.4415823 0.035852276 0.14559996 -0.27520594 0.3142482 0.016541839 -0.5038655 0.17054844 -0.15004833 0.63024354 0.30894047 0.21260014 0.0900307 0.12074478 -0.18531084 -0.28506315 0.23658842 0.2120603 0.029361024 0.28904325 -0.68106747 -0.11239162 0.57468265 -0.2728945 0.044503823 0.49092814 -0.06874337 -0.58326674 -0.14400947 0.019672602 -0.08971694 0.9031811 0.19616061 0.13429105 0.3646163 0.115602836 -0.55095303 0.20196237 -0.36839342 -0.35376388 0.38960284 -0.38049757 -0.1338776 -0.43706042 -0.038816303 0.1914377 -0.07380186 0.44725028 -0.30043247 -0.12892218 -0.4147308 0.23822162 0.88553256 0.55377525 -0.7775421 0.017685577 0.44714078 -0.18454447 -0.5739296 -0.6092213 -0.3685771 -0.9508411 0.07938133 0.32724205 -0.39868182 -0.4516127 -0.30383348 0.0964932 0.18443523 0.20134103 -0.034120448 0.50804687 -0.6711173 0.216963 -0.40913475 0.229352 0.41764498 0.1391523 -0.08591704	Bromomethane is a one-carbon compound in which the carbon is attached by single bonds to three bromine atoms and one hydrogen atom. It is produced naturally by marine algae. It has a role as a fumigant insecticide, a marine metabolite and an algal metabolite. It is a member of methyl halides, a member of bromomethanes and a bromohydrocarbon.
45934042	6.6831694 12.32016 3.9579175 -12.048666 -0.4170273 -8.616646 -8.999696 7.4709 -12.312807 10.09021 15.762448 -11.22769 6.1487865 -3.3328247 -0.86097103 -6.9914007 4.15655 12.050291 -18.566341 0.17887461 -5.111349 -3.6277444 1.9113257 -19.929321 -7.19357 10.348856 2.139191 18.326488 -10.699247 -10.93972 1.3025697 -9.99614 -5.542264 9.291846 17.956085 11.490722 -4.8395443 21.401072 -2.5637193 11.300554 -0.34754342 -15.051397 -2.9302926 -5.4713826 -16.565254 2.7369132 -3.0602057 6.27445 -3.501421 10.29484 14.333393 9.030652 12.288113 10.344896 6.8107567 -12.238187 0.7586018 -0.5162058 0.5472067 -6.8140492 -1.5336062 -19.044926 0.11491466 23.23647 8.734403 1.8974392 2.0590105 -3.2552404 9.803423 -8.538767 3.2332654 -2.9616022 -9.391074 7.8887453 -3.9634686 3.843071 -5.2163744 14.08857 6.2993226 4.515045 -10.6288185 -0.37305182 3.123661 15.931729 3.8998134 -1.1437448 3.0586915 4.8678017 22.563477 -14.363949 4.6759253 8.712298 12.987977 -3.4108748 -1.1239656 -1.9228271 2.4664025 -0.13109416 8.804034 10.197153 8.804214 5.2500744 -9.616157 -2.3856153 -16.172625 9.427971 1.0460671 0.87692344 6.899435 15.110458 -7.797722 5.5699916 -18.785612 -5.5237627 -0.4811337 2.413461 -9.343812 10.543503 11.833767 16.247614 23.076094 3.6378033 -2.4516325 -0.6220285 11.831406 -31.188911 14.682226 22.692795 -2.5889673 16.681866 20.235826 -13.355772 -7.6101656 7.1045065 14.898717 -5.838992 5.800551 4.076694 23.06582 4.486166 -10.213296 0.94866407 1.3125033 8.103846 18.529276 -29.43856 -7.471148 18.579117 -15.992211 0.7483708 1.985239 -1.0720096 -15.822592 4.9946995 -7.001016 5.5728226 6.9714255 18.573065 28.209799 -4.5459523 -21.50127 7.302004 -7.0165224 -12.31499 15.861861 1.8094752 8.89271 18.125237 -9.47876 13.235311 6.44517 15.400735 -2.2265627 4.320469 -3.3381417 1.499095 24.009222 8.1403265 -18.634487 -17.4855 1.7821269 3.7902205 -9.069558 1.9334745 13.454709 7.163788 -5.070382 0.46144342 8.695837 14.509457 2.4181933 23.144258 -1.7882507 -1.9098204 2.768668 4.8600492 7.4541073 11.353502 9.552278 4.8139753 -8.012813 0.6622086 5.2857795 3.8978508 4.6925488 -11.615776 1.3164489 -3.0412993 2.4264264 -0.103108406 -8.268075 1.4634124 11.708926 -17.867905 3.1458757 -4.189241 -5.6509204 -8.641091 15.995155 -7.047521 -6.595357 15.724453 -11.028849 9.209207 -33.316097 7.07841 -11.701289 0.280726 -10.484817 11.189722 6.0326138 4.1289363 -5.81014 -11.216599 3.9678004 1.3818407 21.521795 -2.9748974 -12.016681 -5.715978 -3.096956 -3.2522964 5.8049493 -4.9628406 3.8583512 7.5148735 0.47474992 -1.6332986 -7.0433187 19.365076 13.591255 -0.06901924 -2.2404575 2.4733458 5.254735 -8.411846 15.130083 -11.03833 -13.375051 -8.266381 6.5826855 -10.394949 -3.9154475 -8.754538 8.763127 1.5436091 4.917487 -9.687772 14.711544 -6.351221 -8.940614 -5.947373 1.1783373 4.705982 0.5022336 23.744822 -5.5811515 -4.2127047 14.782537 -7.5830255 -11.44437 4.725728 -6.622093 -0.87092805 15.953116 11.618115 3.5462334 -7.172243 12.7828045 12.855233 12.973656 4.4281497 12.282723 -1.7204573 8.7030735 -8.335806 8.04258 0.4348569 4.497596 7.270115	1,3-dilinoleoylglycerol is a 1,3-diglyceride in which both acyl groups are specified as linoleoyl. It is a 1,3-diglyceride and a dilinoleoylglycerol. It derives from a linoleic acid.
25229577	3.3622103 6.5341415 -3.3663578 -7.036547 1.4469012 -16.311308 -13.021058 11.570918 -7.1330395 11.579302 25.69017 -18.480646 -0.27836266 17.549076 14.344287 -16.645573 9.172503 1.8900261 -22.849121 8.50909 -13.209285 -13.041301 -5.0643544 -10.417312 0.44225633 -0.15131143 4.733552 16.061485 -14.587047 -15.229391 -6.5670443 -5.7091856 -1.6382111 12.380154 4.572594 12.656011 0.9708856 9.893375 -2.8163383 -0.87851846 -3.9623842 -2.1246698 11.500086 -5.493134 -5.9372663 5.661812 15.954713 -9.263862 -6.6708736 4.1961436 12.942096 3.0786824 12.816859 13.104471 -8.936651 7.0908537 -11.82816 -0.19763863 -6.409957 -7.1750407 10.259277 0.16788521 -6.832501 1.0781783 -8.5296135 2.4742637 5.3437185 3.9708722 -2.1496224 -1.1589803 9.558217 -8.995871 -7.5224943 -3.5301454 -6.6598473 -8.736222 -9.979161 17.414865 20.896976 22.984978 7.0624547 -7.446891 -6.601928 11.688233 -1.162029 -0.68405807 -11.794241 0.13817523 17.120241 -1.8617777 0.63057506 -4.969432 -5.8579626 1.9613594 0.6510288 9.846071 9.925569 -0.69910014 -14.974878 9.434947 -8.351106 -8.884694 -14.196985 6.059597 -1.1553043 5.7743645 -2.8799899 -11.738827 6.111157 7.5372715 -21.883522 2.812886 -8.380072 -13.394909 10.041319 0.118760556 2.037748 3.2390873 -2.0002038 28.629574 16.687746 -6.4826636 -5.8567586 -5.4389334 18.709269 -18.28495 18.530668 4.592163 1.9803234 11.977308 11.933285 -7.5313425 -11.060406 5.393602 13.544928 2.6109774 4.803962 -9.782995 11.484791 16.339989 -11.780681 0.013536483 4.947276 2.2311902 22.234184 -11.553566 -16.153395 12.136535 -5.96312 -5.7086163 12.6932125 -15.416512 -12.821754 -2.1150732 0.7402255 -5.8397026 2.4466112 1.1317489 8.43449 -6.2632017 -1.2493393 4.555031 -12.89822 -0.9414569 11.501282 -5.329961 15.853988 9.747708 -11.640017 -5.1335287 8.195825 9.187074 8.920118 -0.43260673 0.94620776 0.878941 13.838892 8.889484 -10.419613 -0.21312813 10.202953 9.017332 -14.123223 -6.093584 4.3322325 4.1813874 -17.260065 12.6069565 -2.4818528 1.5464524 20.711468 8.674573 4.174705 1.1533817 -3.1791909 -6.2279716 12.751673 -1.2020266 1.0156196 -1.5912977 2.8212972 -21.737862 8.770465 10.451765 -0.8370452 5.954563 3.2158039 -6.5438924 13.596236 6.6685815 -9.178099 15.223453 3.0837617 2.4054449 13.735064 -4.6209736 -0.73574805 -3.132937 -6.656779 -2.080968 4.096575 -8.59814 -18.959265 -3.9799044 -8.632081 -6.232704 9.365591 -2.5224638 11.064592 0.022633286 4.717512 21.658531 4.5451493 -4.01005 -1.6442969 -3.4883087 1.29472 -2.0321465 -6.0962567 -11.085999 1.696882 -12.039076 -11.561133 -0.3805367 -5.214113 4.948717 16.375973 2.0132773 -11.185538 4.314529 5.166204 16.50502 12.768297 -3.3115811 -13.072481 -4.894387 8.616887 -2.4197395 0.0816354 -18.25888 5.735909 -11.424221 -6.2310357 8.086596 -10.337684 -1.9896166 4.609022 8.511416 7.5781555 7.174789 7.3473535 -8.864557 3.3723092 29.104488 17.227224 -2.3940146 5.262455 14.676945 5.4140954 -7.170628 -21.85226 -6.6203704 -11.362153 11.988871 19.671768 -6.849933 8.20241 1.6149498 18.9067 7.2160215 18.741707 0.007818721 17.984377 -3.1900747 2.5188022 -9.474827 -0.8503384 6.700515 14.337485 8.412923	SNIR3 dye is an organic potassium salt, a cyanine dye, an organosulfonate salt, an organoiodine compound, a secondary carboxamide, an organic heterotricyclic compound and a member of indoles. It has a role as a fluorochrome.
6072	-2.9214807 5.3721895 1.7983245 -4.5168567 2.0059755 -16.438334 -3.6315966 3.1003518 2.2691512 3.005167 4.7440467 -9.805291 -1.6225926 10.620548 7.520189 -2.1281457 6.174334 -1.8993479 -19.3508 8.336009 -5.5457788 -11.578352 -3.5002117 -10.484878 -1.3993368 1.4367906 1.3944422 9.371676 -2.5625339 -4.357265 -0.2389731 -3.085329 4.6134853 6.54336 6.5057464 3.7699833 -0.5098577 6.6653996 1.4090806 0.19486082 -7.690587 1.5459305 0.42668578 -5.053576 -1.8274512 -1.4528877 6.097704 0.5062703 0.23151603 14.903993 7.972759 0.3033763 5.958843 3.4851975 3.6994019 1.2081307 -7.0659614 -0.8095897 -3.239626 -1.2979496 -2.2971022 -5.66228 -1.11306 3.1412523 -2.3228633 -1.0714096 1.4978936 1.8460665 -2.1041644 0.6142595 3.4345396 3.211202 -4.0935655 3.6510978 -2.4543445 -6.7614055 -11.874958 11.892409 5.6265545 6.800807 -1.5092038 -7.3912697 -2.4493084 0.5958647 2.6300166 -2.0603397 4.0498033 -0.4805925 10.685671 -4.3703628 -1.137976 -4.9294267 -0.5694272 1.3827655 1.5496083 -1.2913865 4.5914984 2.3176093 -6.536093 -1.2663422 4.106779 -5.1715026 -12.202316 -2.979296 7.3076878 3.262078 -0.74432147 -2.9963884 3.2055795 0.92234504 -6.01501 -0.32026157 -1.6222682 -1.7001541 12.0396185 -7.9887953 1.8537784 1.2020588 5.187612 9.609635 7.259117 1.1123444 -10.099093 -3.6431377 8.806142 -14.248701 9.756246 9.813058 -6.9372206 4.278822 3.5503104 2.1896253 -11.542194 5.249347 16.823895 6.5554876 0.4098082 -4.4429235 11.524557 10.246671 -7.0969806 -0.69556975 0.614431 5.5132675 18.56792 -10.800568 -4.868186 6.8642535 -11.183835 3.8395896 12.359643 -1.867273 -15.986069 2.8288 -3.9945943 5.598868 13.050179 5.2918315 8.690687 -8.787506 -10.724872 0.6319055 -4.1916013 -4.34425 9.324924 -3.686123 21.14641 6.4530826 -5.89211 -3.6459227 2.6886256 5.947303 9.610568 -2.340779 0.85111696 -1.0845712 9.78185 5.4800367 -6.8768773 0.5932864 1.9946201 -1.3318087 -12.361605 -2.2482188 5.4355407 -2.704623 -3.8022733 -1.2676576 -0.57263607 2.7485814 8.996394 2.332532 0.99899 2.192966 -6.6856103 2.8161347 4.2394824 0.01909855 0.17460142 -1.3828549 0.55166364 -8.601311 4.831331 7.5153813 0.7631507 -2.3199415 -2.098343 -0.75626487 5.0146303 6.3215904 0.047858648 4.4987063 -2.4197097 -2.6499062 1.7185527 3.374746 -4.049618 2.6626728 3.0743456 -6.4694767 1.0594194 -6.370974 -6.498705 3.1153836 -9.1376 -4.0787473 1.2576512 -0.2148129 1.4456173 -2.3785386 3.6519747 8.674894 1.7598276 -1.9105825 -4.199588 0.8438419 3.9992557 0.9221443 -4.563621 -3.9943914 -1.1288607 -4.534259 -3.5960834 -0.6354203 5.488887 -1.5242281 2.30598 -3.0634115 -3.3898501 1.9932312 3.5988483 7.9158545 -1.5975454 2.77418 -0.7787889 2.4092276 2.9277382 -11.117389 -2.711643 -4.310603 -3.2801018 -7.8832045 -2.8958452 2.9108663 -5.2055526 -1.923793 2.8170726 2.6203668 4.801017 2.9811487 1.9303074 -1.2381814 0.80115855 9.582098 14.017265 4.2093105 2.2443666 1.2869053 3.7500467 1.7557857 -5.96641 -7.337217 -3.4625063 3.9723635 9.443349 -6.948326 1.9104192 -2.3741488 11.337995 1.9773359 3.7130241 -0.8543378 12.482113 -1.9481289 3.3260307 -9.956318 2.8596244 -4.4968476 5.8357716 5.4859643	Phlorizin is an aryl beta-D-glucoside that is phloretin attached to a beta-D-glucopyranosyl residue at position 2' via a glycosidic linkage. It has a role as a plant metabolite and an antioxidant. It is an aryl beta-D-glucoside, a member of dihydrochalcones and a monosaccharide derivative. It derives from a phloretin.
71464629	-1.2974025 5.526933 0.26382577 -11.409522 -3.689115 -12.068244 0.6119642 2.7751956 -4.5048404 -0.36090627 4.824659 -10.7346525 -0.616544 -2.6277196 -3.0478427 -4.531189 -1.6677362 -3.3084855 -10.934403 6.015605 -10.794919 -7.706423 -2.9396763 -8.050748 -5.542159 0.52482235 5.8435335 5.27107 -4.3558364 -8.621409 2.2119226 -5.6546354 -1.4313606 8.852004 5.964184 6.90224 -2.2126486 5.199091 -0.9849978 11.326511 -2.609358 0.24834584 -3.6536317 -2.109282 -12.215156 -1.0136908 1.1115634 4.1352825 -2.5544055 9.562222 8.077787 4.089939 0.19540927 5.517967 6.0821385 0.082521915 6.8656144 3.087001 -0.7461299 -4.751886 -0.58549845 -7.535581 10.417942 7.789313 -8.866372 5.625008 9.0739 5.8004646 -0.20572521 0.41839826 0.042992562 9.284155 -10.65574 -1.6144867 -5.423768 -1.3306442 -7.029148 0.0633135 1.7967438 9.856465 -10.321066 -4.111621 -4.632481 8.656578 7.6200438 -6.389293 -0.44324163 6.262258 9.126849 0.10381696 -2.6195333 -0.80333227 -2.5735412 6.111154 -1.3887293 5.1707044 0.96918845 1.1525774 -6.6116953 2.985852 3.8646798 1.0896621 -4.647686 -5.4088764 -0.012236372 -5.53994 -6.463711 1.9379747 -2.7793825 6.5636377 -7.3770895 -7.708637 -8.438539 1.5250441 1.3729627 -2.6663003 2.5315225 8.37684 2.6955204 7.533021 3.1145742 0.031148668 -6.368398 -0.67581356 4.4083624 -8.916167 13.543817 13.503367 -1.9653239 1.6448299 13.256282 1.1778172 -9.106826 8.187782 7.731897 -2.900477 -4.200793 -0.30827707 16.937773 -0.6702625 -3.849427 -4.011096 0.4219805 6.9288216 11.617062 -14.517178 -3.2503586 6.011906 -7.0959916 -0.876089 1.5265768 -2.3224583 -8.219044 5.5353427 0.13851786 -1.2429541 7.4400606 5.317715 8.960665 -4.839942 -10.335643 0.28942856 -3.7145092 -8.690324 1.2971654 -8.222363 14.8688755 4.2975893 -5.1817794 0.6256122 -3.563787 8.917688 3.430991 2.4856808 -2.7219324 -4.616699 15.082825 13.492217 -13.587969 -16.48991 6.8794246 -3.1045737 -6.401512 5.7019725 7.480761 4.18782 -3.6712477 3.1205878 5.6362133 8.662411 9.766868 9.231962 4.107405 -7.053593 -1.0941639 0.04406479 5.653328 4.469838 2.780817 -2.1908453 -5.44228 -2.824021 2.471976 7.485235 -1.8291217 -2.4380863 7.407053 3.4093926 6.485429 5.10574 3.779694 -1.1082326 -0.34310824 -0.78103906 2.3685145 5.1113596 -8.456938 0.040892184 5.7005224 0.9937892 -0.7870096 3.9707549 -5.678239 4.8857517 -11.958414 1.1713579 -4.091422 5.2918353 -9.073517 7.3250413 1.8981506 4.733454 -9.9152155 -4.455939 5.2480745 2.3793464 5.34675 0.019157335 -3.5214276 -0.027016848 2.6947572 3.1278398 0.901247 -1.8334349 4.5136414 -4.151394 -2.7627797 -1.2893648 -6.633839 1.4910324 9.663552 4.3412356 -2.1068451 4.7444243 -4.055815 -0.775841 8.9394655 -2.5891488 3.2672908 1.6180438 1.6768433 -7.422154 -1.9028962 1.2279873 2.1815176 2.8285103 5.199269 4.512583 7.633922 -5.5385475 -1.5952333 -1.1521364 1.7894318 5.2766 9.8614025 -1.8592753 -0.9966544 1.2355663 -3.6400793 -2.369266 -8.382166 2.5156744 0.11271943 5.109462 9.514815 -0.44618052 0.061152853 2.6531465 5.086652 -2.3445232 13.74445 -2.4680734 7.9594927 -8.374694 -4.383111 -10.707511 -1.2678713 -0.1136898 5.817635 3.691447	Asp-Leu-Val-Ser is a tetrapeptide composed of L-aspartic acid, L-leucine, L-valine and L-serine units joined in sequence. It has a role as a metabolite.
762947	1.0309349 4.5959306 -3.133076 -7.0822034 -0.045365512 -2.41098 -5.5191197 5.3858457 -2.2176378 2.0615678 6.375858 -6.805923 3.466306 7.610231 3.681042 -3.6986597 4.686351 -1.3331845 -8.9234495 3.5713048 -3.1864352 -5.4477415 -0.36711338 -5.281511 1.543749 1.0806694 2.1481366 6.6669846 -3.7312105 -7.802063 0.7149577 -1.1049422 2.7641482 6.203461 -0.68933165 7.701203 1.3251588 4.7360134 -0.29690188 1.13826 -1.633311 2.5418494 3.1109972 -7.367964 -1.8609434 -1.027968 7.455835 -3.1382864 0.94006044 6.860922 5.934108 -2.0584776 3.2619913 4.334562 0.10319266 -1.7582661 -0.4467427 -3.5669315 -3.4107444 -0.560442 0.79180944 0.022113517 0.75932074 0.06429109 -2.8170695 1.7782739 0.08679992 3.2376719 -1.4577364 1.4828417 3.0785651 2.573996 -4.294823 -1.4898239 -3.2113795 -0.14899439 -4.2349443 2.8734055 7.8450537 7.1107535 0.3974744 -3.0437694 0.74224347 2.4627512 -0.3936835 -0.9488625 0.24466968 -1.6696693 6.7913136 -3.6465192 -3.767994 -2.2645383 -0.39691615 2.568907 2.5157704 3.2879243 2.9452467 1.9203395 -5.746807 1.9506652 -2.8882823 -6.8163295 -5.491682 -0.26119995 2.4183314 -0.9249355 -0.5947146 -7.294896 2.388313 2.307829 -5.0768576 -1.4507383 -3.359814 -2.43271 4.0117455 -3.8302035 4.411481 1.8856761 -1.544706 6.5653286 2.4808412 -1.583137 -1.9400539 -2.8024716 7.262811 -7.5748224 6.9817104 3.3963578 -0.49163017 3.2978306 6.3693037 1.3779122 -7.6491823 1.8976362 5.7271833 1.7223692 -2.2204723 -1.8347172 6.069601 8.397454 -2.556546 -3.016457 -3.8385315 2.1590433 8.528107 -9.377122 -2.834959 3.064086 -7.208344 1.0653033 6.1502714 -4.0070705 -11.911367 2.211724 -1.1634007 -2.2005007 3.6868095 1.9786501 1.2249153 -8.020383 -3.4205365 -1.7307521 -6.930059 -3.3697665 6.1710052 -3.522008 5.7882195 6.2409735 -3.4205685 -1.9636786 -0.8392932 -0.99023694 5.7593966 -0.719224 2.0962555 -4.132786 5.4215155 5.1785975 -4.6174383 -0.29406697 7.5945773 0.93927866 -3.407609 0.9773226 2.6502209 1.4493428 -6.6115603 4.1082807 -2.4668143 2.6809626 5.5751925 -0.63155895 -1.7729533 -2.7175574 -4.497856 -3.6963053 -1.2090807 -1.2137395 0.48946092 -1.7886437 -0.11500357 -7.1190047 0.95822054 2.2610536 -3.493277 1.0334387 0.64395106 -2.428374 5.2918797 3.9603066 -1.5729983 8.227539 1.1068546 2.5640461 3.4127254 0.48831913 -3.3831453 4.889179 0.2788955 -2.6692796 2.2053087 -4.536378 -9.077309 -1.2753191 -6.634974 0.7467463 8.190014 -2.9601345 0.100210145 -4.6651626 1.7728918 10.365656 -0.35335967 -5.740186 -2.036083 0.8818543 -1.643535 1.2969142 2.5568366 -0.5647314 2.4652781 -3.4269807 -3.4456198 -0.24560237 -1.7886219 -3.065658 4.1899137 0.37876564 -4.4941278 3.2547297 0.95635396 6.811614 5.558482 -1.6984887 -4.763711 -0.85142154 4.314843 -1.2007178 1.3991355 -7.765132 0.18949984 -2.8394532 -4.707898 5.154055 -7.3941283 1.5446638 -0.7125541 1.1315066 -0.7410847 3.1027026 1.237916 -1.0148504 2.1174054 6.314063 7.2590895 -7.705964 3.0069473 6.640099 2.2809353 0.48001468 -7.8346515 -4.94549 -2.875714 6.162066 4.841053 -3.0403962 2.3797112 1.1657789 5.650553 -1.2490842 2.8324835 -0.16802746 6.882827 -4.0049467 -0.24402358 -7.427541 1.3454156 2.4253101 -1.4969381 3.6642463	N-(2,6-dimethylphenyl)-N(2)-(3,5-dimethylphenyl)glycinamide is an amino acid amide obtained by the formal condensation of 2,6-dimethylaniline with N-(3,5-dimethylphenyl)glycine. It is a glycine derivative and an amino acid amide. It derives from a glycinamide, a 2,6-dimethylaniline and a N-(3,5-dimethylphenyl)glycine.
119058214	5.2345395 8.897775 2.627978 -8.973106 -1.0492585 -8.777063 -5.5775433 4.59023 -10.198334 8.500623 13.138953 -8.287077 5.3830132 0.4438438 1.4931644 -7.0101094 4.629545 5.4550595 -13.794345 4.379466 -5.7124963 -5.837517 -2.4230156 -13.46939 -5.659487 8.505402 6.3066707 14.077627 -7.321704 -9.108551 -2.8196967 -7.6911416 -3.4340224 7.625964 13.379521 8.999781 -0.71555203 11.759805 -0.42174968 9.577781 -0.18094969 -10.152282 -0.5960337 -1.3039346 -11.101418 3.3819766 -1.2252775 1.6323266 -4.240921 4.2319713 9.553691 6.227961 7.6498256 7.535286 3.9627638 -5.7212195 0.08639099 0.46787465 1.5156201 -5.266242 0.85285723 -9.724766 -0.03037629 11.769083 3.460713 0.043535084 2.9740856 -0.19900829 6.1755023 -9.733308 5.805196 -0.14658423 -7.8139906 2.7572467 -3.0136478 1.803993 -6.124512 7.634359 3.0627131 4.473926 -6.5326743 -2.9223607 0.5704506 11.477529 3.274153 -1.8115103 -2.7855494 1.8724372 11.124118 -6.9768357 2.7511034 5.4699244 7.741107 -0.43542996 -2.26665 -0.005739093 0.26420835 -0.40020576 1.2702595 4.3188396 5.1862917 2.4715064 -6.818051 -2.6398168 -8.427606 6.6074944 -2.0685701 -0.2790462 5.017813 10.4952755 -8.2752695 0.7758578 -13.242224 -4.128272 -0.27615425 1.605366 -6.4525986 6.6995263 5.964524 11.462523 16.330166 -0.15038489 1.082876 0.45448774 8.539578 -20.581804 10.83143 13.957282 -4.2456617 10.90612 12.464352 -7.8640623 -5.2024164 4.0421424 8.841656 -5.911138 2.4251876 0.68834704 16.337297 3.7478988 -3.8490953 0.4232003 4.59791 8.037371 11.239143 -17.722372 -4.5359497 10.652669 -8.126466 -0.37838367 -0.027141012 -1.6086226 -10.074791 2.9653566 -2.576882 1.0915307 2.655245 10.8344755 16.825298 -3.0372653 -14.484975 6.802294 -2.231519 -7.6710763 10.4275675 -1.4876499 4.6153417 11.854488 -6.3235974 6.5230703 0.024370104 10.073074 -1.9155207 4.1249094 -1.6702425 1.7913566 15.894069 5.7636786 -9.638455 -9.838765 4.5514765 2.1865182 -7.856769 0.9872887 8.547351 4.6151605 -6.1156487 -0.94654465 4.739548 9.08233 5.2281246 14.734184 0.8372261 -3.1379182 0.5759796 6.4202976 7.764809 5.743189 7.0985055 1.0245343 -2.875034 0.7707582 3.8830662 2.631336 3.131862 -6.495686 1.7926623 -3.7129283 4.0878024 -1.048641 -3.8535373 2.4471073 6.8955283 -10.867415 4.9193935 -3.7072432 -2.9949675 -7.740251 7.349727 -3.3861377 -2.7895954 11.209189 -6.915327 5.5265346 -18.508385 4.285066 -7.786296 1.2761357 -6.107263 6.3491306 4.219054 2.4607556 -3.480405 -7.3891172 4.351385 -0.45145425 11.444601 -4.2486463 -7.554028 -6.439906 -1.0413573 -1.1545827 1.6082186 -4.381909 1.4419615 4.557964 -1.3994148 -1.0125432 -5.19915 11.117998 11.493505 2.4283743 -1.1147753 2.2962453 2.516956 -5.6208134 12.147667 -3.0583827 -9.105261 -6.6444573 5.9859138 -8.505208 -3.1685176 -4.1449895 4.228656 3.2962835 8.393548 -3.0287817 10.963682 -4.5293245 -6.764565 -1.5985364 3.6912024 4.7022076 0.6501994 12.024913 -0.7759202 1.4147172 6.326482 -5.627319 -9.068837 6.1902647 -4.865017 0.6560416 10.586479 7.217935 1.4597312 -3.3926275 9.188279 5.9578347 10.092336 2.7044938 6.2020097 -0.79563046 2.8115547 -4.393005 3.1804323 2.512876 5.3806934 3.509719	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyrate is a monocarboxylic acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyric acid.
5958	0.374035 6.554131 1.521242 0.93162614 0.9434308 -11.618281 2.109424 1.5816574 6.4653826 2.7840414 0.83135915 -3.8927057 -4.123914 4.880079 1.9915787 -0.877584 2.953341 -2.9202724 -13.418498 6.7862115 -3.854919 -8.414718 -6.9888434 -2.4058647 -6.2464976 1.8730276 0.5366066 3.327301 0.34396526 -3.0727851 0.10324292 0.5688666 2.4459028 4.674295 9.255879 0.649202 -1.152284 5.1011333 0.75217986 -0.8207494 -6.5293274 2.6817868 -1.7671492 -0.65136313 -3.8015516 1.108996 1.2458279 1.8376845 -0.95240754 7.881184 4.878669 -1.3213869 4.730124 1.3076736 8.279274 -0.47981822 -2.2782836 3.424578 -3.1109304 -2.3163033 2.9138618 -4.450902 2.1580768 5.12221 -2.7432966 0.373842 1.3301102 2.093914 0.4027886 -3.1401763 0.8143544 3.2182257 -5.776185 3.1925259 1.5478832 -1.7372448 -7.9781733 5.864573 -0.64248884 0.9801642 -2.6239138 -4.2564955 -2.5346944 0.5724884 0.23410645 -0.539918 6.495501 1.3979105 4.1730914 -2.0619082 -1.1548004 -1.0201777 0.9458264 0.6852564 -1.2179008 -1.3269506 6.85055 0.50462836 1.4872571 -1.7433488 5.284239 1.3634526 -7.752325 -0.78969204 3.7232804 0.56206506 0.91237044 1.4721591 2.4965122 2.8449442 -4.4732957 1.5926387 1.735568 -0.9076597 7.254557 -4.266277 -2.082971 0.9651449 5.299434 3.6197436 5.3962116 1.0791019 -9.1791935 -1.3530624 2.4267895 -8.460651 8.129828 5.108768 -5.62046 5.2066817 0.795137 2.977639 -6.1168647 7.391432 12.35574 1.3730589 5.3919764 -1.2045414 8.147568 6.7643156 -2.264238 0.4834075 1.5326232 2.3973496 11.42322 -3.8948524 -4.0631037 8.847694 -7.013585 2.0030313 6.487517 1.6554879 -7.273048 0.9589234 -0.71927893 4.2554717 9.881483 5.853266 9.610014 -3.173616 -7.94151 1.2292722 -6.1667566 -0.4288532 2.4941418 -2.506143 14.862263 2.907821 -5.389377 -0.9700133 4.7580194 6.399101 5.2299423 -1.6831033 -1.6875368 0.59913343 7.5768857 5.0759726 0.7684159 1.1426759 -5.199592 0.4925983 -5.193949 -0.65340275 2.1553998 -1.4008865 3.3716831 -4.8211446 0.912837 -1.738974 3.823916 3.9067507 2.2442462 1.6445416 0.09986094 5.027246 1.8373882 0.27028048 -1.5239267 -0.009713784 -1.6279811 -1.5650973 4.3784676 5.7699037 3.5345824 0.9249504 -1.0866299 0.34783998 1.5532987 5.5176563 2.2849772 -0.29217717 -4.0319705 -0.95058167 -2.495 3.6843238 -1.478083 2.1013389 4.8830113 -3.2120454 -2.7842212 -2.3231807 -0.2704558 5.31058 -1.766916 -6.2341723 -4.90764 0.8543897 2.0090437 0.30707702 0.8496034 2.1327794 0.600335 2.4935548 -2.6463144 -0.43755135 6.2584963 -1.1675632 -5.496307 -3.1676428 -2.2006805 -1.0527619 -1.4308224 -0.3240217 5.617332 0.6106516 -0.61613834 -3.7737308 0.028980136 -1.5876343 1.8690119 1.7039354 -2.9351208 2.813404 3.179783 5.145931 -0.8183949 -8.303907 -3.6634698 2.3151236 -3.94697 -2.4574738 1.0418516 0.24421903 1.7757206 -2.1694787 4.566552 0.49943787 3.0848963 -1.0890447 0.48211554 1.853771 1.6229519 -2.7964542 7.8716364 8.349963 -0.84796417 -6.026287 2.6453378 2.8295999 2.4948137 -3.249238 -1.192183 -0.5776258 4.1025853 -5.8517036 -1.4684172 -2.9750733 5.1730204 1.0775435 1.5721195 -4.425498 7.6211944 -1.1322099 1.5462381 -6.045852 -2.1690738 -0.42953452 4.3667855 3.2198749	D-glucopyranose 6-phosphate is a glucopyranose ring with a phosphate replacing the hydroxy in the hydroxymethyl group at position 6. It is a D-glucose 6-phosphate and a D-hexopyranose 6-phosphate. It derives from a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 6-phosphate(2-).
134160303	-3.0522602 16.280237 9.445825 0.6225035 2.3846457 -41.054024 3.8420632 -1.2830995 25.70333 7.1830044 -2.9219725 -11.197695 -19.828661 16.593166 10.4121275 -4.8848963 10.46754 -15.738375 -49.843178 22.775898 -10.872654 -29.110327 -21.506756 -10.145578 -20.407637 6.0307584 3.5333955 11.082149 3.8248549 -11.181378 3.537282 -1.9272804 7.0678015 17.43719 35.679825 -0.9053251 -9.311038 19.699251 4.422744 -0.4488467 -24.430109 6.4833226 -4.127264 3.1331532 -5.8003483 1.3424573 -1.4792649 12.760235 -1.8006572 41.72073 13.499969 -5.6339207 18.950735 0.4668417 30.141113 1.520364 -8.080017 17.746891 -7.0636644 -3.2482862 7.760581 -15.433634 0.33119 11.325316 -10.717753 -1.8742393 6.6563582 8.880728 -3.1186235 -17.177605 1.8950723 9.646425 -16.180601 10.328557 2.5216057 -12.045884 -31.397066 24.212309 -4.2870073 4.20993 -15.360717 -14.858181 -9.215328 4.56987 8.994993 -2.4520936 19.473896 5.4451284 14.07363 -8.331578 -1.538067 -2.7011309 -0.62856257 4.0068917 -1.5915418 -10.824937 17.424969 6.896423 0.313843 -7.2127814 17.741665 -0.8708034 -27.092482 -0.47756076 19.701181 9.539925 0.88854736 4.7581263 4.3323994 7.0520525 -13.263854 12.754778 10.538716 -5.537362 29.510315 -18.811298 -9.704517 8.456213 21.655409 14.901899 20.107718 5.7751207 -25.052402 -7.6197057 10.130047 -39.63473 29.671507 15.240529 -25.47477 15.767476 -1.2290432 7.1268954 -20.89449 29.11403 44.020046 10.154275 12.767273 -6.0601773 27.201296 26.600342 -16.590439 1.4254999 8.767412 6.706041 44.436237 -12.143295 -16.796265 30.812885 -24.922031 5.5148454 20.712097 7.75381 -18.586147 6.4613705 -1.8054343 14.629229 35.92655 19.241213 37.64688 -8.91872 -34.690628 3.164878 -15.470862 -1.2266036 11.796101 -4.737856 57.53852 13.739263 -18.068777 -0.40591252 16.13055 21.655924 16.03376 -6.632765 -5.5596714 3.8658009 23.625973 21.844713 -4.989287 -0.7629711 -22.37625 4.700729 -20.39413 -0.7740285 3.1382165 -8.134133 8.863662 -18.225037 5.064081 -3.8273377 13.110806 10.833491 4.045992 13.6724 1.8303175 16.307266 2.3268223 2.275828 3.6181915 3.7470655 2.543902 -2.2321758 11.08036 25.349133 11.581335 -2.4487786 -7.0251217 0.556798 -1.1719178 16.817533 5.217641 -4.510367 -17.073786 -8.174686 -11.483123 16.38201 -4.0500355 1.555413 10.335402 -14.809139 -5.207131 -5.1485667 0.5664249 18.65873 -6.9120517 -20.823944 -20.011158 3.5888836 11.420515 6.6506352 2.037942 4.672866 7.546487 4.957049 -6.161132 1.718275 24.573986 -0.6733296 -26.579935 -12.235633 -8.8616 -6.0672283 -2.8592737 -2.2887747 18.333506 5.5924616 2.1663663 -15.114305 -3.9075413 -4.3321295 5.8013253 6.7946296 -13.404955 11.580755 15.5706415 19.111055 -0.9843181 -30.484476 -15.092954 7.7624755 -16.095457 -11.464135 6.0990057 -0.6274899 4.158278 -9.155815 15.568587 8.232732 16.96038 -2.07843 1.3430662 2.9242604 1.0723581 0.24162972 30.926 30.732113 -1.3629392 -14.106136 14.341658 12.288416 4.0791507 -8.3884325 2.4692156 -1.1587405 19.499397 -17.402657 -12.313338 -10.30977 23.88301 7.742372 6.2147803 -10.623058 35.250492 -1.6618842 9.733889 -26.866137 -3.9640012 -8.301849 15.700482 7.9174953	Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)]-D-Manp is a branched mannopentaose comprised of a linear tetrasaccharide unit of D-mannose residues linked sequentially alpha(1->3), alpha(1->6) and alpha(1->6), to the residue at the reducing end is also linked alpha(1->3) a fifth D-mannose residue.
56927864	-9.438118 33.90853 19.796085 -1.1330832 4.3770843 -89.07454 9.512369 -1.7480423 54.96385 17.829657 -3.6097045 -22.96248 -43.474907 32.28185 23.797739 -13.472001 23.324007 -37.009556 -107.55864 51.00255 -25.023193 -64.14891 -49.12088 -22.317574 -42.50247 11.122106 9.937324 26.440207 7.2920704 -25.061394 9.554943 -6.762428 14.109279 38.621204 77.03263 -1.7256382 -22.112455 45.40071 10.130926 -0.6907572 -51.09978 16.436768 -9.475357 5.7888865 -12.808448 1.3725266 -4.407084 30.90901 -4.3951025 93.073135 31.120039 -13.788201 43.736324 5.032119 67.55886 1.4043121 -17.742619 41.4347 -17.220661 -9.146378 17.995228 -33.282444 2.0348344 24.976418 -25.540451 -2.5205765 17.478771 18.2107 -4.273775 -35.36919 2.939118 20.918076 -40.7955 21.499561 2.2377846 -28.477379 -73.64222 52.035988 -6.643917 10.331914 -38.123226 -31.897196 -22.400227 11.5209465 23.212143 -7.8735957 41.48781 12.745787 33.87479 -16.913568 -4.2751274 -2.8746977 -1.93589 12.220045 -6.381764 -24.445393 37.91976 13.963345 0.6929373 -16.033205 41.79742 -2.6071985 -60.6966 -1.7531512 40.997322 20.23995 -1.9261839 7.2089114 8.568433 19.787022 -30.773296 28.8452 20.302681 -10.310125 65.454605 -41.75047 -21.053787 20.962908 46.919685 35.011505 43.55186 15.003238 -53.547165 -16.021313 27.122972 -88.498055 69.6032 34.480602 -55.19934 35.081276 -1.132191 16.563627 -51.054382 70.65811 95.53677 21.957111 25.355366 -14.781062 64.5032 60.09353 -38.08176 0.7689996 18.054434 17.884441 98.875916 -31.47356 -35.220642 71.14487 -55.913048 11.462418 42.267265 18.759779 -41.342274 15.778018 -1.9240456 29.483316 80.88035 45.08924 86.35285 -18.591808 -80.05068 4.813624 -37.40139 -1.9750925 26.853693 -11.223059 126.13726 32.29495 -45.429173 -0.53830993 35.313747 48.514904 36.493774 -13.289185 -13.856036 4.740927 55.677814 52.782043 -12.678472 -6.649545 -48.77976 11.261304 -43.694298 -0.033374853 5.9308233 -17.043436 16.348007 -38.297195 14.359946 -6.0182467 28.48391 23.728844 9.726342 30.951845 3.584479 34.347622 6.405552 4.0315585 8.801344 10.34419 5.0523424 -6.222647 24.678312 59.143826 25.319677 -5.2648797 -13.410636 2.4160166 -3.1826477 37.27715 9.5553465 -11.919213 -36.14689 -18.923056 -24.38345 36.928894 -9.543355 1.6395969 22.297777 -29.486477 -11.38469 -7.1061816 -0.6574249 41.8816 -17.23926 -44.2895 -44.010033 12.032619 22.828777 19.9406 1.6421826 11.315159 14.592032 7.837971 -11.3479805 5.7711496 51.68387 -3.189212 -61.48038 -27.32251 -15.86728 -8.796653 -2.4936569 -9.349632 38.622494 11.796891 6.108486 -32.995052 -10.507434 -8.813626 13.927565 14.601139 -29.07668 24.457487 31.352913 39.333427 -1.2085311 -66.94114 -30.910929 16.754469 -33.339012 -28.396255 13.078339 -4.630541 9.862865 -20.407116 32.406902 22.95585 42.118057 -8.174867 4.3627834 4.49842 4.3888593 2.56116 69.17579 64.87206 -5.5840893 -31.200083 32.68935 28.333601 5.700779 -15.660112 7.723867 -0.12146552 44.18937 -39.625862 -26.710398 -19.824268 53.892914 15.448689 18.890593 -24.663006 77.35052 -5.2102995 21.86547 -63.050022 -10.755228 -17.64613 36.568623 17.076612	Alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is a high-mannose oligosaccharide consisting of one D-glucosyl residue, eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a N-glycan derivative and a high-mannose oligosaccharide.
16723450	4.413265 7.691281 -4.22122 -2.1850939 -7.3171377 -7.5292797 -9.788532 0.6878777 6.1892443 9.37963 3.6893027 -2.1669486 -0.30060735 14.588307 3.3596756 -1.144002 11.775881 -4.066155 -14.257692 6.252231 -2.1500287 -13.727002 -11.321022 -1.1178668 -8.447516 -0.9803407 2.572235 15.162577 0.7379396 -6.398754 2.6685536 -3.712932 -1.2347786 7.3689246 12.217534 -1.104455 0.22794113 6.3342037 -3.19278 -2.5568123 -3.7921944 8.417964 12.01739 -3.3775043 -1.2938344 -9.859545 1.7855537 -1.4588811 0.8572057 9.065186 10.404921 -7.1916404 7.789951 1.7232971 6.2374444 4.3104677 -2.94146 3.141333 -1.6637812 0.7643159 6.117696 -5.0649724 -4.4403133 12.820639 -5.7291656 0.110003546 4.6519895 4.320688 3.0520453 -1.6913289 -0.17191927 4.4309053 -7.119643 -1.2502196 3.6740334 -3.0621936 -9.505336 10.901532 6.1352997 7.6193566 -6.719958 -2.0450354 3.442168 7.7880554 1.9254415 -6.3140483 4.549667 -5.7272334 12.758989 -5.7259593 -1.2892803 1.4018337 -1.3072958 3.9206207 -4.894533 1.3003112 5.6323795 2.123345 -2.5637722 -5.4084105 3.4432569 -10.41199 -10.598538 -0.58631504 5.934824 4.340375 -2.9722145 -8.306509 -0.799269 2.7337995 -4.3775783 1.5276875 0.61524767 -1.7862364 9.176644 -6.541211 -0.52619153 0.7897401 8.692041 7.121814 2.3441634 1.4110317 -1.6702592 -4.4411097 6.8705935 -15.000869 11.904046 2.5951777 -4.578992 10.546116 4.8746157 4.149499 -13.420305 6.887332 16.34793 3.4401517 3.2771082 3.5223355 9.972644 13.665582 -3.0050855 -3.303898 -3.8972797 4.6947865 8.461142 -10.057445 -3.9862628 7.0126004 -11.060116 -0.5965285 -0.8750642 -0.9749705 -13.604385 4.620325 5.59269 -2.4820437 9.171702 7.7474837 7.3046536 -7.601126 -11.924253 3.056842 -4.4229054 -6.5320697 -4.734182 -0.95398575 12.983184 7.9779053 -11.762127 -3.2288332 2.5187967 8.16964 3.583326 3.3861938 -3.6898618 -2.6242023 3.8968718 11.712229 0.8427155 3.0888026 -1.3458776 3.8862941 -9.329419 -1.9298956 1.5764635 -3.3196933 -7.9889536 1.2920289 4.1741695 1.0868142 6.553117 6.4217205 1.9010706 -0.27597827 1.2335845 0.36391723 7.8625474 -1.0426844 2.8734214 6.2242823 0.41750583 -6.243882 4.5399637 12.178532 1.4826396 1.5202696 4.730537 -2.894579 5.8801394 7.106464 3.0281982 -0.43163997 -4.2458143 -7.8698463 -1.1265734 5.71443 0.35507625 -1.3167396 2.6967075 -1.1406944 2.1599844 -3.5640664 -4.4638543 5.2988973 -4.507961 -6.7896614 -3.0003524 1.2720025 1.7857589 4.0520926 4.938094 2.7272553 6.9874544 -3.2589443 2.1814296 3.42004 5.1456733 -0.09212969 -4.339422 -8.805743 -3.5367048 -1.8040162 -6.0834465 -0.42043972 -0.52451694 -3.510328 1.0451492 1.5704288 -4.6758404 -8.439682 3.0604873 6.0016403 -3.9813354 2.2701201 2.8408225 5.979529 5.081519 -7.114285 0.5125241 1.2487397 -6.242278 -0.31234145 -3.341909 -4.442335 -8.661522 -2.3302832 1.8532814 -0.27396736 3.608873 0.55267215 -0.60890317 -2.590743 -1.1327299 9.384903 5.157949 -4.349258 1.0795544 1.8687997 1.0337238 -2.1819327 -14.663318 -2.3627868 -2.8332865 4.777688 2.4573588 -9.343941 -8.522282 -2.027989 7.9455805 4.2730246 4.093358 -1.7682819 16.460346 0.8893643 -2.86156 -16.917547 4.4299526 -4.6878324 0.47229183 8.641408	Michaolide B is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol.
133620	-0.5855932 5.322079 -0.70867693 -5.6486483 0.41927493 -4.626751 -3.5054271 3.465947 -4.27516 0.93560976 4.6425614 -6.633698 0.4786351 2.760938 1.3247964 -2.5473363 -0.20200461 0.2568945 -8.478216 3.0691876 -6.127872 -3.3811371 -1.4210616 -7.5505533 -2.1676786 1.3542821 1.6692659 7.094034 -4.140355 -4.5471888 0.47052908 -2.1534383 -0.2610594 4.7642436 1.9160734 5.453189 0.67757696 4.24545 -1.7642671 2.3524344 -3.0772943 0.6988548 -0.78193986 -4.38064 -4.4269633 -2.0439029 4.2080913 -0.7114234 -0.38788143 5.8071055 5.4981503 2.7947707 2.4085963 3.0176923 0.8797163 -1.1486206 1.526639 -1.230557 -1.9560205 -2.4176774 -0.6304627 -4.301008 2.2283833 5.1672254 -0.10219761 0.752168 2.4980707 -1.0035939 1.6096306 1.6231574 0.9306122 3.9446397 -4.361343 1.9165325 -2.916701 -0.83374935 -4.023852 4.2903056 3.9122157 6.5603604 -1.4911056 -2.1056187 0.51822764 1.6807398 0.89419264 -3.100579 1.061866 1.6466944 8.55514 -2.1865845 -2.4222794 -2.4169502 0.35806924 1.0938461 1.524616 2.7686706 0.4911192 0.10047014 -2.8422902 2.0132532 1.2613362 -1.8021421 -4.582983 -3.2134457 0.37281483 0.47632942 -2.013787 -2.0581615 -0.13135794 3.797301 -2.9107685 -4.726997 -7.0955234 -0.84677804 3.077169 -2.1018198 2.2068787 3.0772288 -0.1734764 4.850535 2.3637643 0.45860618 -4.8768563 -0.51276505 4.193704 -6.659515 6.094199 7.3628325 -1.6211432 1.4050635 6.9140024 -0.9433913 -5.515248 2.727083 4.592734 0.050445706 -3.2285554 -0.43138474 7.6562424 1.3677037 -3.953065 -1.6283691 -1.0272375 3.57399 7.945634 -10.69506 -1.4399874 3.591365 -5.7711496 2.6406403 4.759517 -2.5221078 -8.9527235 2.7631242 -1.3941576 0.28564802 4.370934 4.455107 5.184388 -4.905131 -4.7053223 0.033637714 -2.89488 -5.156078 5.283633 -2.279818 7.980733 3.979372 -2.6239064 -0.024008699 0.13652721 2.7079678 3.6747565 -1.065264 -0.3147332 -2.6106563 7.0179305 2.7875476 -7.4613338 -5.6203623 4.848178 -0.6235921 -5.326947 1.1171048 4.9367957 2.4973416 -2.9522314 2.6817498 0.51783 3.5583215 4.8117685 3.1241302 -0.39878416 -2.6243417 -1.7758929 -0.9024897 1.7111102 2.6631327 1.726828 -0.9551926 -2.4228852 -3.7429228 1.4206734 3.5110266 -0.6214451 -1.4929404 -0.6912296 -0.41006446 3.4198854 1.662914 -0.6201401 2.4952273 1.612365 -1.056738 1.9652925 1.7420052 -3.7715187 1.3303349 3.1252291 -1.8878136 1.4071295 -2.619518 -5.5149937 1.3449801 -9.686744 1.1432428 2.3065176 1.9058461 -2.559085 1.1106565 0.9829531 6.018847 -2.0717704 -4.519577 1.1295425 -0.13697475 3.4696145 0.35853207 -0.89376104 -0.76672906 1.0153668 -0.1530348 1.1310569 -2.1343255 3.3549964 -1.5297992 0.14606878 -0.7438963 -2.9096029 3.2384582 3.6134124 3.8373435 2.34305 0.8037417 -4.1198225 -1.851357 4.6308227 -3.7382824 -0.5260217 -2.4959664 1.4061568 -3.2792091 -2.3903494 0.9591845 -1.4133471 1.7489156 1.1114491 -0.7053479 3.2973256 -0.20819502 0.3217465 -1.628736 0.016756952 2.9136062 9.0193205 0.42159256 0.65054977 0.73484385 1.0092316 -0.22809796 -5.406607 -3.8657618 -2.4355605 3.5021367 6.9391937 -0.94452316 1.5663213 0.3019599 6.0543323 -0.4811228 4.6958203 0.3301226 7.238191 -4.8622317 0.21433134 -6.498343 -0.58639544 0.6615054 2.1971607 4.250159	3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid is a carboxylic acid that is 3-phenylpropanoic acid substituted at position 4 by a 2-hydroxy-3-(propan-2-ylamino)propoxy group. It is a carboxylic acid, a member of ethanolamines and a secondary amino compound.
439194	-0.8167952 2.3034415 0.1923737 -1.5773575 -1.4210654 -3.569002 0.17297246 1.0139216 -0.1963449 0.71497047 1.0089724 -2.3061016 -0.53867376 -0.23716275 -0.48367324 -0.06633991 0.32342562 -0.54777634 -4.340437 2.0751882 -2.0718846 -2.9429946 -0.9966368 -2.3965127 -1.1156194 0.32801157 1.0647476 0.838385 -0.7578725 -1.6952324 0.19073962 -1.6232482 0.0028405488 1.7647055 1.6766015 2.145034 -0.776216 2.0576432 -0.094452545 2.0252187 -1.2591797 0.039701734 -0.32287306 -0.66281927 -1.7610765 0.6087131 -0.093992494 1.4958078 -1.0816526 2.9247825 1.5852344 1.0069675 0.72012377 1.1759682 1.481585 0.396626 0.4865047 1.2891772 -0.022420317 -1.1072705 -0.196798 -2.0755835 1.9282023 2.2199988 -1.4368883 0.8173648 2.0081124 0.34682518 -0.12344239 0.36868444 0.792354 1.8750799 -1.2178805 -0.03981782 -1.1270708 -0.9018677 -1.4629561 0.9834863 0.32202464 1.0815729 -1.9223564 -1.4519598 -0.16652863 1.00512 1.2967534 -1.6106858 0.33325335 1.8312362 2.8786998 0.103674635 0.16289541 -0.8761872 -0.38054097 1.1024997 0.37953624 1.3123705 0.1351196 0.09723939 -1.5947207 -0.019110873 1.5044544 0.09680339 -2.0245175 -2.1263528 -0.069546744 -0.6488864 -2.0725374 2.0594087 0.022704445 0.37113577 -1.0351664 -1.2696195 -0.90328 -0.42767742 0.8544723 -1.1377141 -0.65833735 1.6784029 0.95030683 1.9124095 0.8729639 1.144649 -2.4911208 -0.88581115 0.30221164 -1.1534482 2.2169456 2.9821026 -1.2240825 0.2814347 1.5623543 1.2688226 -2.2236316 1.4947557 3.2193651 0.48216993 -0.47163105 -0.119318694 5.079331 0.3006052 -1.5950795 0.23827818 0.2862436 2.0434055 4.1203275 -3.823676 -1.2467074 1.955894 -1.1226478 1.0874346 0.70834315 -0.25640863 -2.9090748 0.7498824 0.59530693 0.89063597 3.3611653 1.9823148 2.7422118 -0.42870727 -2.5720015 0.20868152 -0.60706735 -1.2739391 0.5290262 -0.88589025 4.379552 0.5010501 -1.3979101 0.9627984 0.26616675 2.4383934 1.4163786 -0.48394042 -0.96103823 -0.028828632 4.3518305 3.320241 -2.230246 -2.661804 0.2878897 -1.4686313 -3.2350557 1.2956719 1.7441019 0.5698787 -0.38792273 -0.07246339 1.4103607 1.0789856 2.3313117 2.4448397 0.7357843 -0.8351523 -0.117419995 0.8948326 1.3436003 1.0307661 0.15988955 -0.77791846 -0.9900038 0.32717302 1.0578374 1.5263982 0.301728 -0.694139 0.08881582 0.13459441 1.1303546 1.493019 1.4081571 0.053296216 -0.23913085 -0.19316028 0.7393526 0.5622284 -2.3448322 -0.55670553 2.5105002 -1.0902174 -0.7714611 1.3281711 -0.84361184 2.5592022 -2.8841622 -0.39735365 -1.4988687 2.2411687 -1.1769903 1.2596959 0.81412494 1.328775 -0.9929733 -0.27021408 0.39508778 -0.67650515 0.99373794 0.29813367 -2.3056576 -0.99184567 -0.30395454 -0.101547524 0.2563202 -0.08010584 2.153264 -0.66738737 -0.97699285 -0.669636 -1.2408333 0.60393554 2.194259 1.1555603 -0.9010639 1.2242314 -0.05037412 -1.2583247 1.4024701 -1.9806615 -0.17464218 0.7839502 -0.23968369 -2.11164 0.26264346 -0.45685968 -0.15069221 0.13046685 1.9290688 -0.13361904 1.7971805 -1.9614174 0.34449434 0.48607978 -0.54625607 0.80236965 2.7632575 2.2479095 -1.0116663 -1.5312804 -0.13541818 -0.23320255 -1.405732 0.29681066 0.3993193 0.36059487 2.843035 -1.1513824 -0.1527889 0.23162203 2.1486812 0.7741817 2.368308 -1.6043139 2.7308877 -1.9202931 -0.51080346 -2.8293355 -0.6051101 -0.7983815 2.506859 1.0400621	D-glyceric acid is the D-enantiomer of glyceric acid. It is a conjugate acid of a D-glycerate. It is an enantiomer of a L-glyceric acid.
90658216	15.014127 24.442934 5.2645555 -10.904614 0.70682895 -31.632225 -7.816654 15.764054 7.5736623 21.659004 22.329903 -20.724049 -3.9146986 15.852491 6.019656 -8.507285 14.077883 -5.050181 -39.53056 18.156193 -30.04075 -26.928104 -27.285904 -17.440825 -27.214344 10.643056 7.4704337 32.234894 -8.877861 -21.751995 -0.06871359 -0.02166456 -0.45846173 22.496586 30.671555 7.48052 1.1710601 21.740717 -6.7721887 7.3336153 -20.58783 0.7171736 6.78922 -7.534787 -19.361475 -0.5854259 11.631179 -0.54341406 -6.270933 13.280461 27.384266 -5.921392 18.373411 7.5608883 22.236881 0.80264664 4.3829203 5.2327843 -10.610849 -11.9065895 11.738897 -18.83367 7.0738487 23.805918 -8.6344385 -3.3076272 11.793613 7.598301 7.6342335 -3.4997792 -5.2226734 12.4358635 -26.423588 6.600149 1.6961536 -4.800828 -22.899366 14.517142 9.561239 10.750683 -12.47381 -12.852508 -3.8084934 15.707049 5.3401184 -11.604339 18.498981 4.992337 27.823614 -12.119331 0.3259135 -3.0172122 1.5958478 6.4189534 -11.687582 7.6057034 14.370729 -0.62088686 0.076286055 -0.025326174 11.196227 0.5964216 -19.196661 -1.1835716 4.440695 -0.29889908 -10.021964 -8.835076 0.22090611 29.836227 -27.08802 -4.276415 -5.309402 -1.7168283 22.847805 -7.0579443 -3.3813415 0.6747831 20.227575 19.893051 22.147299 0.30150682 -29.8937 -2.833269 17.37655 -33.283035 39.133095 20.845678 -7.7590165 26.240143 16.95869 2.7867403 -28.004929 20.972572 31.707373 3.22717 13.818301 3.4136128 35.050095 21.516441 -7.468901 -4.94685 5.157844 21.196999 27.751575 -25.912424 -11.129738 31.786182 -25.520868 3.2120607 11.163258 0.2846469 -28.771397 2.9706328 1.2043335 1.2512263 25.292793 24.39285 28.337242 -13.666782 -22.03155 4.0428696 -26.771994 -15.464671 -5.0151663 -15.49693 36.647312 14.007455 -24.83428 -4.7864623 4.1122785 16.03893 12.04881 -4.3706675 -2.2590497 -11.176153 24.252285 21.83102 -2.1419663 -5.6825824 -1.0128632 5.821639 -13.890217 -1.4647837 15.829098 0.75057167 -2.6692033 -4.785396 7.044094 3.949747 22.19068 20.681915 7.8910966 -11.009262 -5.0577607 7.7184267 9.493656 -2.111826 -0.6784794 2.3526247 -4.9931684 -7.8284903 18.117552 25.085947 7.4909377 9.215559 6.523632 -2.1670656 15.953193 19.927332 4.6018753 -1.0063509 -8.158387 -0.9551434 -0.20121774 14.839834 -2.8609831 3.046476 12.138639 -0.3300131 2.0484493 -14.79689 -12.619472 8.414749 -16.770391 -18.768574 -9.847519 2.15213 -0.6879604 5.4799433 -0.24537629 11.804082 -2.9082165 -5.356393 5.134824 5.404198 22.960657 -4.7586083 -1.8353814 -13.254693 0.8586887 -0.27332827 -4.801711 -4.4026947 8.214028 -1.7322925 0.6415992 -0.9604962 -6.2009325 -7.5013313 18.417019 8.60065 2.5658205 3.5506516 -2.6185436 16.737137 9.641054 -23.437798 -4.038376 1.165169 -6.7650313 -6.409227 -6.4684477 -2.2541456 2.8902018 -6.67236 7.9170947 1.5099863 16.16548 -8.0707655 -1.9367852 4.041395 10.476646 4.0711784 33.035492 4.152096 -0.56706053 -17.09369 -2.4390414 -3.1451406 -4.385769 -11.018556 -7.1328053 0.90297806 14.803035 -18.17143 -13.369777 -10.058553 17.76572 -1.4626756 20.106407 -1.7906854 28.201674 -8.206043 -1.5458753 -29.82807 -3.1167028 6.359362 8.875239 12.163796	3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA.
46878203	1.7941577 9.266466 -4.3102612 -8.921341 0.59466344 -12.428502 -9.6256275 3.2377534 -9.665698 7.2707524 7.936196 -13.0250845 0.012222685 -1.5368677 -0.15221499 -5.1628323 3.9436274 -0.3758325 -11.235472 6.5797763 -6.8457756 -0.56331754 -7.797217 -8.800418 -3.180033 2.1912897 2.5875084 9.624074 -5.929434 -8.572272 0.15315814 -0.3262865 0.8922649 7.2859607 4.575558 0.48940232 -1.8204182 3.8923674 3.1766672 6.1870756 -6.392263 0.6330536 0.32700062 1.5276681 -10.785658 -2.72982 1.5341094 -2.2055585 -5.2644267 5.6092725 6.2625403 1.2415216 0.43722668 3.1302469 3.9781525 -0.21544777 0.07861376 -0.17919841 -6.1078153 -2.9263716 2.393662 -5.084172 5.9641604 6.263244 -5.5152197 6.44518 2.5127342 3.665687 -1.31061 3.401717 1.610673 6.9385996 -11.452354 0.7374005 -3.9900541 -2.749411 -5.338233 2.6600654 3.4547026 11.672553 -9.359634 -6.7898183 -6.366706 10.954286 3.4247253 -7.2044344 3.749503 1.3748866 12.34305 -1.4555416 -0.37020314 -1.341056 -4.332573 5.777718 -2.9621873 1.2508658 -2.0856752 -3.9502242 -5.688839 2.5362487 3.3607543 -0.12108821 -9.27444 -4.452316 4.329069 -2.0251517 -1.3207402 -3.2653651 -1.630685 9.372477 -6.626081 -1.9208027 -6.165833 2.8052669 8.435556 -8.197748 4.319765 4.7880273 3.8761513 9.1117735 1.5367932 -0.9982158 -5.8041496 0.64678735 6.3626065 -9.329185 13.069957 12.85021 2.3259962 4.5663686 11.962935 1.2863585 -9.272408 10.672097 7.243718 -3.660166 -1.8447635 -1.6961834 11.468215 2.1566079 -2.2917094 -3.2881436 6.12059 7.7191076 12.5053215 -11.499591 -4.3216267 10.007713 -11.238955 1.6193562 5.809962 -1.8363932 -5.3306355 1.5351168 -2.2630024 -0.5666208 7.8124194 5.376888 8.890393 -5.2926836 -11.202581 -1.2039278 -7.6079655 -6.9684095 3.633383 -8.529873 17.803946 6.0986085 -4.819841 -3.3705645 -6.155079 2.924824 6.1077676 1.0920244 1.4621798 -6.177885 10.574902 9.792134 -14.563352 -13.086599 8.483716 -0.7008648 -7.1244154 0.4678486 8.643424 3.7639308 -4.7971954 0.3244892 3.3790405 6.8480887 14.916352 6.159787 2.5525463 -5.781175 -8.916784 2.0740118 4.0904164 2.0234513 3.9760323 -1.0848415 -2.1844707 -10.245918 2.032762 6.7047124 1.2903922 -1.4526222 6.3824716 4.9750657 6.247959 8.491883 0.4329148 4.5439634 2.343583 -1.8467565 5.8123555 5.755589 -6.7805324 -1.0851816 2.5880938 0.33137104 4.3440046 -5.043704 -5.5415306 -0.9926777 -11.964782 1.9056014 -1.118983 -3.45303 -8.208496 5.7668824 -2.8402302 2.2576025 -7.2510366 -2.2126615 3.032559 7.616397 2.395512 0.12858437 0.6318043 -1.0598228 3.7255743 -3.1349018 -4.02783 -0.18173563 -2.9719844 -6.0511107 2.2158313 -0.5562783 -5.1879854 5.6150227 9.656626 5.1468506 2.1611335 6.0298204 -3.0127485 5.5542502 7.8896236 -9.099695 1.7452958 -4.9236593 -0.7040195 -6.6379457 -5.355436 -0.27069932 -0.16440412 -1.3453097 0.14000621 6.331647 7.8960786 0.4788049 -5.6828547 -0.1762655 3.8833117 7.3367906 10.276021 -4.37106 -0.61215264 2.2450125 -3.5618904 -1.2745109 -7.9383836 -6.201281 -3.139376 2.21263 7.879309 -4.0792856 3.3338003 -0.97870225 3.6844177 -2.8751683 9.577912 -2.927472 7.7887645 -3.0978754 -0.44296062 -10.0566 2.2023995 0.5989999 5.3465843 5.899277	DuP-714 is a hydrochloride resulting from the formal reaction of equimolar amounts of Ac-(D)Phe-Pro-boroArg-OH and hydrogen chloride. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It contains an Ac-(D)Phe-Pro-boroArg-OH(1+).
439406	-0.15971777 3.4923244 -1.2837856 -3.5395365 -1.3427353 -4.8632236 -0.32793975 3.3726697 -1.1992421 1.1185905 1.0103316 -4.763749 0.05627933 -1.7023517 -1.908541 -2.9356778 0.9839 0.49617824 -6.061894 2.6499786 -2.8728805 -3.7414935 -1.5199152 -4.732925 -1.7023885 1.4616185 1.0105306 2.7277727 -3.191648 -4.666936 -0.95673144 -2.1183321 1.5583707 4.4636545 2.6320553 2.9111032 -1.133617 5.122594 0.5982682 5.0676093 -2.5461311 0.9475969 -0.4272709 -1.7785486 -6.0966487 0.7190936 -0.95121014 2.2387643 -2.2631388 3.580621 3.321342 0.98817205 0.852759 3.0651064 2.529072 -0.09276908 0.58753353 -0.6086302 -0.0012615472 -1.7058182 -0.7186669 -4.2219872 2.75254 5.019163 -2.8781414 2.477224 2.473208 0.68505186 1.9175994 1.4862912 2.0943906 3.410799 -4.0504036 0.85654914 -2.5732841 -1.3622581 -3.3219326 2.1062999 0.4136222 3.256237 -3.9759018 -3.238426 -0.90276533 2.5346599 2.286924 -2.0352747 -0.6900467 4.0060654 4.309787 -1.1763995 -0.63843334 1.2853627 0.63756466 2.9872084 -0.46045756 0.35817468 1.730509 -2.15531 -0.6671475 0.4070474 2.2302341 0.6725795 -2.8361447 -3.001294 -3.3317351 -0.21378854 -1.2756568 -0.8957965 -0.45938197 2.9727983 -1.698183 -0.70808923 -4.3528066 0.053077936 -0.1702274 -0.3907703 1.6254454 2.5639367 1.3306167 4.0539846 1.8430458 0.42747268 -3.7513337 -1.3755913 0.5258368 -4.196397 5.2076263 5.1270247 -0.96308005 1.3085943 5.267105 -0.36244267 -2.874537 2.7909167 4.873518 0.62572366 -0.683349 1.498553 9.247755 0.6913847 -1.7485024 0.579873 -0.18839285 3.6234238 6.465085 -7.9215384 -2.9630327 4.2455087 -3.328488 2.0003376 1.9607482 -0.4100105 -4.6305065 0.9330057 -0.5512071 2.3635092 6.1360865 4.6216435 6.0718546 -1.44269 -7.3060675 0.59974074 -1.9325836 -3.283073 1.2751015 -3.8877916 7.275054 3.6262586 -3.6189854 1.7967229 1.5776176 3.2144608 1.6988795 0.6685578 -0.7126294 -1.047953 8.585902 4.4326677 -4.8865237 -5.7472935 3.0212193 -2.2827384 -5.2126303 1.1150609 4.2127185 3.0769048 -2.4894152 0.41070855 1.8615576 2.901079 4.468388 5.4818263 1.847723 -2.0273867 -1.671727 0.41434726 2.7852223 3.2162843 1.3621356 -1.0946661 -5.7605143 -0.61803126 1.3584704 3.5059383 -0.23688243 -1.854008 1.9735128 1.2105777 2.1964846 3.0523267 -0.014721438 0.7072563 0.47701722 -2.8132129 3.1058998 0.37594876 -4.230123 -1.6266843 5.270142 0.5197307 -1.374692 3.5081809 -4.562276 3.989118 -8.012577 0.6484158 -2.693453 3.0999572 -3.7152438 2.3064346 1.154576 2.617227 -3.824269 -3.4620733 0.74110997 1.9061983 5.0393724 -0.34915602 -2.4834344 -1.4097567 0.89688313 0.45902953 -0.3616939 -0.16604486 1.0110229 -3.291464 0.022459209 -0.67449576 -2.523033 0.8104342 4.738777 1.0143903 -1.7650933 0.8325014 -0.8593324 -0.083767556 4.643232 -3.8544147 -0.19499856 -1.1336558 0.7565325 -4.8417535 -0.031873886 -1.4005375 2.1574354 0.48485184 2.0663345 -0.4373576 2.3293614 -3.2244346 -2.7447991 0.5620328 4.143801 3.1081548 3.668903 2.8461983 -2.230042 -2.298 -0.8829789 -1.2967846 -4.08266 -0.026306774 0.8076247 -0.9264225 3.9719014 -1.0487483 1.1297047 -0.94689757 3.7453814 0.32912892 6.4385567 -1.2427275 4.1488767 -1.6953244 0.30508888 -4.6810274 1.3808191 -0.2539511 4.0558004 3.2525074	O-succinyl-L-homoserine is the O-succinyl derivative of L-homoserine. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a hemisuccinate and an o-succinylhomoserine. It is a conjugate acid of an O-succinyl-L-homoserinate(1-).
54740352	-2.4188395 2.4825869 -2.0697675 -4.514906 -1.5237707 -8.250132 -4.5653486 2.7607117 -0.061556026 0.8094879 6.8075404 -9.722415 2.1238196 9.621746 6.226878 -0.58595246 4.853309 -0.41136476 -11.106611 5.4547796 -2.5859585 -7.133455 2.5536113 -8.103494 1.434923 -0.9525795 0.6628021 7.5872183 -3.8165817 -4.1866302 -0.105949104 -2.7890983 4.145733 6.1293464 -0.23014224 6.7531176 1.1533303 3.4731634 1.0254163 1.1769003 -2.9524627 2.117522 -1.0001622 -8.16396 1.991898 -1.4505315 6.9167805 -3.8604171 1.2896384 6.9925785 6.7716613 -1.5455786 2.6855028 5.239211 -0.14200346 1.1618881 -6.4587927 -4.383158 -2.371645 -1.1480175 -2.7528028 -3.2412267 -2.3614967 1.4694133 -1.8587158 -0.83801925 2.3019435 2.68742 -1.3923461 4.485234 5.261932 0.2910004 -2.9819198 -0.96814513 -4.409019 -3.9908187 -8.40645 7.6596 9.922679 8.903989 1.3803748 -5.8171697 -0.799194 0.81067747 1.9337785 -2.0808444 -2.9532948 -1.1660074 8.892269 -2.489444 -3.2898302 -3.5717745 -0.07899724 1.0320363 1.8568057 2.6026187 4.169001 0.010193959 -6.170281 0.31059626 0.67956537 -8.563641 -7.9069524 -2.6712863 2.5120037 -0.001487881 -1.1516782 -5.3335905 1.9813019 -0.31170076 -2.7508442 -1.4735415 -3.382711 -0.9937036 5.908704 -2.8978467 3.0450294 0.25880647 1.303888 7.202249 4.6965766 -1.5505846 -3.8814535 -3.1924248 6.659767 -6.421305 6.8756366 5.6204085 -3.3687205 1.2403631 4.404249 1.0147194 -10.619332 0.89827406 9.384143 5.8399777 -1.4300221 -3.7039478 7.373986 8.286375 -4.246036 -2.3689997 -5.7130437 2.6702194 9.910717 -9.981169 -2.6236913 0.9387912 -4.994406 2.2770028 6.5811086 -2.548248 -14.527421 2.2541687 -1.4592513 2.2514913 7.814234 0.668503 0.6984886 -7.332493 -4.862083 -0.69697875 -1.6937762 -1.8630924 8.635243 -5.5665236 9.760379 5.270255 -4.414698 -3.7072546 0.7195982 1.6652783 7.162381 -1.876686 1.9797572 -0.9995971 5.697657 4.49983 -2.5362995 1.4968657 5.784717 -2.3492358 -8.358416 -2.9283843 2.836447 -2.8923714 -7.760952 4.173467 -0.4930467 3.1959848 4.532885 0.1397999 1.245194 0.7889904 -7.2390685 -1.8693376 3.399756 -3.5972476 -0.9028285 -2.2874799 -0.3572018 -6.178458 1.4326917 3.7637136 -3.3710995 -0.75290734 1.0455952 -2.379687 5.585228 4.7258296 -1.5468416 6.354592 0.83302283 -0.44278026 6.153691 -0.38661888 -2.2958367 4.0577464 1.8028133 -2.3767068 1.9736018 -4.319211 -8.213007 0.5486909 -7.7732997 -0.9232235 6.382109 -2.1247241 0.86056614 -5.503841 4.396192 10.873492 0.37732613 -3.7896512 -1.9999633 0.5812762 -2.6130831 0.63678443 0.86903965 -1.5515496 1.1732843 -3.3450716 -4.216173 0.5582199 1.1631687 -3.8199499 3.814736 1.5528301 -2.650972 1.3610927 2.0002477 6.0447316 3.506529 0.4414731 -5.0013742 -1.6293371 2.6009965 -4.3251963 2.8921838 -6.6260095 0.1849608 -6.5146117 -4.428391 3.2118056 -7.4083395 0.9827299 -0.03694868 1.5903759 0.021308862 3.142807 3.186942 -2.2572513 2.5078943 11.44144 7.496576 -4.3692346 3.6905367 5.3564105 1.4505074 -1.09974 -8.454258 -4.2477665 -4.285636 5.290752 6.001734 -5.3599963 4.4903193 0.48324364 5.0488505 -0.121111445 3.076449 0.123006955 5.682945 -3.7938318 1.5784916 -5.6938214 2.4444263 -1.1531434 3.3095937 5.3655972	Demethylsulochrin(1-) is carboxylate anion of demethylsulochrin. It is a conjugate base of a demethylsulochrin. It is a conjugate acid of a demethylsulochrin(2-).
56927849	-1.6156142 10.124045 -0.36630312 -6.405402 -3.7584372 -22.060768 -4.4644327 4.402128 3.3804736 8.051773 5.419888 -11.081331 -1.9429355 0.13751125 -1.2246757 -5.6982026 5.709391 -3.5560644 -22.50396 10.869248 -12.166315 -14.684222 -9.2138605 -10.241878 -7.9757786 1.0998634 7.188936 13.995388 -5.215175 -14.16259 1.5289383 -8.573911 0.8646735 14.963956 14.737412 4.0451727 -3.2735474 11.15077 0.08714618 9.448316 -7.8184004 5.6134996 0.040329106 -3.0925758 -13.274276 -5.5872207 1.1803263 4.815247 -2.8889503 16.580723 14.85251 -1.2343528 9.689544 5.3373594 14.174141 -1.9477413 1.502394 3.3093672 -4.776167 -3.5083513 3.9209557 -8.736699 4.162276 11.806971 -9.994669 5.496186 10.088363 7.6960983 4.3887568 -1.401237 -0.08431102 9.884898 -17.656548 3.1838412 -3.7332337 -5.573941 -16.97693 8.372689 4.3906302 12.5571995 -14.469583 -8.29118 -5.880531 10.376921 6.978446 -7.88112 6.8196974 6.996075 16.403639 -6.3748536 -1.8419381 2.142802 0.121893704 10.945546 -6.7780914 1.0174797 7.832675 -1.0870146 -2.263455 -2.6143339 6.5130563 -0.5598105 -15.563435 -3.477057 5.209856 -1.7183254 -3.5945354 -5.591684 -4.9047003 13.912187 -10.272101 -3.7479923 -7.827967 1.2281612 10.114914 -6.1605883 1.1599172 9.655599 10.517247 9.613737 8.078338 -1.7924569 -10.178236 -5.387907 10.964514 -21.84578 27.047152 16.070734 -5.7360535 12.168232 15.838541 4.2664657 -16.933361 19.199663 20.939075 0.25364298 1.6774657 1.7979814 19.690306 12.220798 -4.0435977 -5.4023767 -0.14066166 9.2574 23.058128 -14.460473 -5.467041 15.873116 -13.960524 -0.8967806 8.022847 -0.12398313 -16.209576 4.638782 0.13077697 -0.26040557 18.906834 9.60424 20.204287 -8.076095 -25.37025 1.4765136 -13.732743 -8.57119 3.937707 -11.420572 29.12502 13.416646 -18.80966 -0.61395633 2.459204 13.581697 9.031548 3.5495415 -1.8780032 -6.0332 18.714243 19.809515 -11.771832 -9.469333 2.5827465 1.7870189 -11.843129 2.3953667 7.448214 -0.9829918 -6.033246 1.4750447 5.9654336 6.277641 12.89525 11.506909 5.185756 -0.6747952 -1.5345174 3.2675226 8.070993 6.0344067 2.861989 4.607848 -5.929031 -9.82041 4.629749 15.116808 3.6485498 0.66141176 7.9150014 0.72078335 4.916849 10.055655 2.6426387 -2.1142244 -0.01033178 -3.779818 -0.5260673 9.823477 -8.690079 -3.2485788 6.270418 -3.5807316 0.48667625 -0.3997082 -8.86831 8.196394 -16.849804 -4.9259524 -8.081619 2.18934 -7.041468 6.9641047 5.4814205 5.8381314 -5.3429866 -4.9888983 2.1923783 6.921677 14.006193 -1.8480557 -10.329706 -4.2423096 -0.18043125 -0.8618255 -2.7244203 -3.1733522 4.2536306 -5.5691752 1.484267 -2.8454764 -9.716398 -2.5081625 13.044914 6.1615305 -4.917228 4.489294 -0.17972676 6.7869444 10.321554 -12.171472 -0.34756786 1.6360619 -0.9206273 -9.525965 -4.2944093 -3.9419336 0.18870041 -0.9471457 3.2918637 5.277155 11.666252 -2.997327 -0.07820611 -4.2338905 4.3280478 6.7765565 16.945919 4.0805507 -2.1393962 -3.9101772 0.5735732 -0.363876 -10.952376 -1.4792062 -1.1347721 5.501277 11.621573 -4.996531 -3.1626356 -2.518436 10.206431 1.287119 12.265228 -5.757383 20.415539 -6.6099887 1.4571218 -20.31541 2.44069 -1.978353 6.1412544 8.436537	6-O-butyryl-N-acetylmuramyl-L-alanyl-D-isoglutamine N-hydroxy-5-norbornene-2,3-dicarboxylmidyl ester is a glycopeptide obtained by formal condensation of the carboxy group of 6-O-butyrylated muramyl dipeptide with the hydroxy group of N-hydroxy-5-norbornene-2,3-dicarboxylmide. It has a role as a hapten. It is a glycopeptide and a butyrate ester.
6031	0.7585638 10.704179 -0.51742244 1.8636096 2.4160058 -14.6379175 1.5359013 6.837671 8.650541 2.1744955 3.8671014 -6.5380936 -3.3888197 10.523306 1.2509423 -2.4383209 3.8216798 -0.3375577 -17.747946 9.662265 -7.2687287 -8.714495 -9.741352 -3.3458996 -7.3271017 0.14646533 -1.2699249 6.084881 -1.880112 -5.828942 -1.0631114 0.51938033 4.1001353 5.3219595 11.0187235 2.3507164 2.3853097 5.7040076 -0.66565496 -2.8964942 -5.1599927 4.961018 -1.9951766 -3.8492224 -7.7904043 0.64484096 3.3814228 1.4382219 -0.010332048 4.234082 9.7016945 -2.1314497 4.226903 4.417371 7.823953 -3.5080345 -3.089299 -2.1950705 -6.2570386 -3.4866815 1.6843349 -3.0293813 4.4448566 6.508371 -4.121093 1.7916105 0.9587478 3.107884 3.7283838 -1.7151332 2.2242622 4.430309 -8.60117 4.4925523 0.2521549 -1.0594041 -10.249782 8.110613 1.6126546 3.4348648 -2.1778224 -7.102962 0.012881525 1.722733 -2.2117326 -1.2962977 8.989059 3.4238343 6.472619 -5.449933 -2.1657064 -2.6313984 3.2795348 1.1998193 -3.8990052 -0.33987227 7.6852794 -1.5866615 2.2664626 -1.4390763 3.911929 3.2779648 -10.721111 -1.6709498 3.8892384 -0.91172636 3.2174835 -0.94198203 2.5373654 8.18289 -6.9071712 -2.7699547 -1.2375216 -1.166932 10.086941 -2.876845 -0.7109494 -1.236832 7.370284 5.3262424 7.8682313 -0.070465334 -15.375114 -1.7664728 5.662269 -10.261509 13.408965 7.506702 -2.0401247 9.518402 3.8560128 3.1416466 -10.245545 9.400936 17.740128 1.4222801 8.608003 0.5578258 10.714328 10.772939 0.61180955 -1.6552356 2.1367395 5.502678 16.068455 -5.0840974 -3.1840875 13.70269 -9.440634 1.9534668 9.913807 1.5877893 -15.3397255 -0.34290192 -1.4856892 4.8656387 12.499586 8.11993 10.188827 -5.8725896 -6.8138633 0.6407727 -13.436535 -2.1916308 3.3144014 -6.812836 19.477499 3.7856097 -7.8076506 -2.9643922 5.250328 5.4057713 8.223132 -4.46796 -0.76614857 -2.4422092 11.311305 3.8621597 3.5829494 4.1937966 -3.6722434 -0.2523981 -5.510306 -1.3980126 5.5664916 -3.0588121 1.4117143 -4.024297 0.84172165 -4.831087 7.9842668 4.2901454 3.8246443 -0.7222751 -2.7780042 6.344704 3.6996975 -2.8884747 -4.931509 -0.68506944 -4.169761 -5.618724 6.2618356 7.9239 5.850906 4.0916553 0.36849618 -2.8974144 4.7930994 7.212814 3.790304 1.0069273 -3.0992868 2.3340325 -0.85495436 4.2769833 -0.9717214 4.478474 5.185404 -3.4202664 -4.304512 -8.16852 -3.067711 3.145439 -4.403184 -7.5676827 -5.0390363 -1.1397371 1.5696067 -3.4488385 0.8553259 5.0630164 0.49438703 2.8624105 -5.082405 -2.4990096 7.7329254 -1.4224043 -4.70728 -3.907464 1.1282139 -4.2014422 -4.141554 -1.6610439 6.2404313 -1.4939622 0.9044845 -4.0816107 -0.5800682 -1.6585774 5.774839 4.022288 0.554138 2.1108575 1.2090696 6.6219654 -0.79698044 -11.061422 -4.2760773 1.3085943 -3.7530558 -2.691616 -2.2380848 0.87134206 0.3426259 -3.636308 3.5217354 0.09385229 1.7354792 -1.6681867 1.9047872 2.5673633 3.5227735 -3.5719972 10.9205885 7.7407084 0.64244056 -7.342596 0.45907742 2.3460488 1.7787507 -6.6191444 -5.0854025 0.56493324 4.7693253 -8.240232 -1.539891 -4.791304 5.8538523 0.03138256 1.2415107 -5.127545 10.401355 -4.1060357 1.5800699 -6.0011096 -4.0256686 0.12294036 3.781077 4.880523	UDP is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an UDP(3-).
11966145	4.4732485 21.470024 3.1745882 -5.608613 5.9107404 -26.942013 -1.4658592 15.139448 6.5148816 12.558421 13.605328 -14.354548 -1.5070589 8.752967 5.681985 -7.2113175 7.8583117 -1.7840805 -34.90821 16.235752 -20.324112 -19.762417 -19.108536 -15.982104 -16.785799 5.88683 5.1451325 17.059309 -6.9891706 -14.251983 -0.24101312 -0.33589143 4.0507445 16.403637 18.705137 8.440441 4.102096 18.169004 0.55605066 4.238927 -13.399177 3.0763772 -5.3183255 -7.6376166 -19.57216 0.14647913 7.618013 0.6848698 -2.9617746 11.174087 20.320051 0.2888974 11.411742 11.189463 18.932232 -3.6136084 2.7186618 0.5764595 -7.985686 -13.452871 4.7887163 -12.332488 12.924044 16.301771 -7.6044993 -0.14955872 7.538438 2.5103524 4.8742456 4.8494744 1.6847003 9.582548 -21.418715 8.8383255 -1.172883 2.132611 -18.875565 8.799388 5.548079 7.4895115 -9.2883005 -10.576222 -1.2454566 8.970603 2.7982202 -4.7570615 11.510198 7.4304633 16.186287 -9.189132 -4.862851 -3.3518949 6.357241 5.5017686 -6.077102 0.57410216 14.312479 -3.306956 3.7557864 1.9211099 10.635092 8.402694 -12.621702 -3.9328933 0.17896846 -4.0215616 -0.7533865 1.1756512 6.416562 20.97863 -17.849653 -5.988243 -11.717822 -1.9980452 13.6649065 -3.6156945 -2.5310748 2.9939666 12.815393 13.466091 15.695036 -0.9648226 -26.167706 -1.413812 10.699484 -19.924145 29.478163 16.030436 -5.368847 19.594322 13.046891 2.994348 -18.947306 19.85268 28.149519 0.4802912 6.3108706 -0.15872034 28.97555 16.227116 -1.5375687 -5.6908665 4.2388716 17.482756 28.921259 -23.51119 -7.020165 25.56976 -23.248568 4.596731 16.462334 -0.15342352 -24.687159 4.342653 -6.5909953 6.4690375 22.125566 20.759266 23.70182 -12.118754 -14.93884 1.1054606 -21.811295 -9.710868 7.4416723 -12.284981 33.00543 10.958747 -15.796867 -2.908204 5.966076 12.586627 14.043212 -6.6126394 1.2996837 -6.143243 26.16471 10.974764 -2.7219415 -4.78823 2.2416248 -4.4408636 -8.852939 -1.0909882 16.073202 2.049908 -2.7346056 -4.6270227 3.7208354 -1.6870025 17.657978 11.980972 4.9374924 -5.967518 -4.9944406 8.159623 3.6083882 -3.420377 -3.152166 -3.3080063 -8.7633505 -10.117315 12.533356 16.166983 2.7725465 3.814166 2.89716 -3.2602732 13.28898 14.248057 6.6556478 4.660127 -0.18944147 4.813687 2.0890825 12.656489 -7.3437147 7.9981985 13.490926 -1.597951 -3.9578698 -7.9300737 -8.136865 9.477855 -16.56866 -10.410477 -6.7454805 3.8606474 1.1242018 -1.3925341 0.38606375 13.469198 -7.535633 -4.8543644 -0.4848699 1.5918663 17.036163 -3.6635711 -4.643457 -6.0457354 5.949124 0.95786345 -1.811791 -4.8174458 13.1109085 -3.636481 0.1791228 -9.356173 -4.6443286 -2.198605 15.471864 9.136495 4.3568053 1.9560535 -3.6424823 8.18928 5.0398984 -21.019638 -4.3561444 -1.3673625 -3.3814473 -10.628108 -4.232115 -2.786097 5.421565 -3.5713933 10.0629835 3.2665067 9.230705 -7.8043942 0.61688703 6.78806 12.379032 -1.6140122 23.845669 5.7876077 -4.3908424 -14.141219 -1.3109484 2.1349895 0.8670871 -5.98927 -6.8928213 1.6946237 13.2331705 -11.075414 -0.007589869 -6.21015 9.5445795 -6.0679555 15.175692 -6.2440085 15.971964 -7.5811625 1.3496153 -18.671171 -3.1828823 7.6471744 8.392796 7.3724256	(3S)-3-carboxy-3-hydroxypropanoyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of (3S)-3-carboxy-3-hydroxypropanoic acid. It derives from a (S)-malic acid and a butyryl-CoA. It is a conjugate acid of a (3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-).
24796649	1.4671645 2.191072 0.7351028 -3.565563 1.020688 -4.236486 -2.7871916 3.3205302 -2.8837469 3.9987264 6.2982006 -5.06186 0.54192317 0.6556558 1.6334875 -4.333518 -0.44747603 3.0250874 -8.11313 1.0839204 -4.1916595 -2.2945583 0.04554336 -7.4746866 -2.1006896 2.4309196 0.052209698 6.9717956 -5.615746 -2.985897 -0.810923 -3.4141405 -1.7649878 4.634788 5.752816 4.237554 -3.109805 8.624585 -2.1323645 1.589244 -0.08389975 -5.0941987 0.3448503 0.1234109 -6.0891786 1.0101665 1.2078958 0.15942985 -1.791267 4.8823323 4.675439 2.5133767 5.711551 4.393974 0.6911968 -3.216446 -1.8765842 -0.17485924 -0.49396384 -3.411034 0.3451408 -5.4524574 -0.8433019 6.241409 1.6126724 0.88984996 0.67421263 -1.4570982 3.0859616 -2.3058717 1.7262276 -2.7960079 -2.29222 2.1661992 -2.1129656 -0.09980923 -3.28457 6.40501 3.3475533 2.4541702 -2.5000281 -1.0904974 -0.07474106 4.7668176 0.18235438 -0.5659399 -0.87417626 2.0408332 8.390316 -3.537191 1.5589516 3.3571982 2.274412 -0.88144535 -0.8031071 -0.55061126 3.6708791 -1.4834654 2.7306771 4.73169 0.7486178 2.9974518 -4.483843 0.80604565 -4.5455966 3.5214238 0.31040102 -1.6172798 3.0761788 5.0557313 -6.9948125 2.7709854 -4.631951 -2.2868938 1.3962351 1.3547375 -1.6332173 3.1536565 2.878978 8.2147665 9.323261 1.3002193 -2.9566352 -2.2094977 4.370137 -10.563907 6.403721 5.561099 -0.54431087 5.4295163 7.0248966 -5.7506127 -2.1692195 3.4884298 3.8206248 -1.479486 5.2724233 0.13234466 7.365338 2.1052177 -5.024302 1.0587368 -0.14242125 1.5015246 8.137561 -7.8874907 -3.6084151 7.5343413 -4.7277646 -0.3977145 1.8245109 -1.6316673 -2.6410666 -0.20346132 -1.8401682 2.535186 2.3627632 4.6729474 8.674416 -0.18170822 -6.4139705 2.0076373 -4.404903 -1.8945664 5.545346 -0.509306 2.9562283 5.415538 -4.5242095 3.739924 4.899259 6.291991 0.5161562 0.5213953 -1.6447085 0.55745065 9.4902315 4.6453056 -5.303975 -6.499391 -0.31954402 4.6609287 -3.2249045 0.2777995 4.20543 3.7212226 -1.0200014 0.40437573 3.3557284 4.865103 1.8228973 9.181402 0.040703073 1.0899793 -0.401346 -0.076816455 3.0684733 3.611624 2.518074 1.1287487 -4.2883277 -2.6996088 4.0733647 3.4450407 2.2373877 -2.5291302 -0.53122234 -0.7126821 0.80761945 1.9423419 -5.101851 -0.44141912 1.8061126 -5.602697 1.2441686 -1.3586981 -1.6215291 -3.007262 2.9418466 -2.4170597 -3.4659033 4.117788 -4.841414 3.104578 -9.593058 -0.06934714 -3.1684377 0.441522 -1.8835936 3.889746 0.8452936 3.4025667 -1.2642164 -1.6827455 0.7609924 0.023302294 7.416507 -0.8216803 -5.040999 -1.8456539 -0.2825758 -2.2279956 1.9860265 -1.7811787 0.7045158 3.4209816 3.31523 -2.1142797 -2.967144 5.1132803 2.9496424 0.5372652 1.0197625 1.335981 -0.12808463 -2.3954291 3.99815 -4.8021917 -3.7699888 -3.3761158 2.3808663 -3.5564816 -0.50066334 -2.1983714 3.4511971 -1.1484561 0.98790187 -1.435168 4.0015965 0.18103088 -2.3965251 -3.5380783 0.7417133 3.8487673 2.499025 6.5807934 -0.68023384 -2.2583494 6.266918 -3.4664469 -4.704847 -0.2058554 -3.6484787 0.7772295 7.973756 0.9279965 2.8673477 -2.276514 6.1504326 5.036534 6.379988 0.34227392 4.8182206 -1.2581583 2.9187703 -3.260574 1.5338944 0.6503096 3.1976933 2.9948769	(3Z)-dodec-3-en-1-yl sulfate is an organosulfate oxoanion that is the conjugate base of (3Z)-dodec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-dodec-3-en-1-yl hydrogen sulfate.
118796912	-2.3983257 3.8205378 -1.2692987 -1.0387567 -1.0218068 -7.1287913 -3.3577707 1.3972787 -3.2162561 0.79605997 1.9451994 -3.6694367 1.9649653 2.3150444 1.8478199 -0.76741683 1.1101804 1.3123375 -6.7978916 4.023128 -3.8513343 -2.380394 0.45207173 -5.1336765 -1.3499075 -1.137695 0.12358798 5.3305163 -2.6086612 -3.6599627 -2.6485338 -2.10698 1.7370367 2.2045028 1.1026006 4.137954 1.5235082 2.3480432 -0.737985 3.8384006 -1.4088877 1.8247828 0.48181194 -2.206633 -2.4870872 -1.3459095 4.333892 -0.61584103 -0.8784658 2.163262 4.9112864 1.0697342 1.7979387 2.0407794 -0.5828581 -1.5805136 -0.90339184 -3.1374424 -2.4279888 -0.75514054 -2.1511493 -0.5491574 0.68541795 2.1842403 -3.627221 2.8733914 -0.22891727 1.0959196 0.2010026 1.0532405 0.49551445 5.470596 -2.9403877 -0.6377021 -2.003644 -1.2820582 -4.2571507 1.9870918 2.889094 7.02077 0.7763294 -1.2820222 0.18513276 2.2239695 -1.1326694 -2.5862737 1.3022054 -0.9166161 3.5189557 0.237857 -1.441394 -2.9337559 -0.9771944 2.8443377 0.069921404 2.401128 -0.7216345 -0.38071758 -6.185461 -1.2714772 -1.5258832 -2.0187442 -3.9474645 -3.2827551 2.1267195 -1.309169 -0.5769241 -3.052785 -0.71122664 1.9002326 0.550737 -6.068061 -4.4131403 -0.6254072 4.351655 -3.2519643 4.0185757 2.9990816 1.1739846 4.587194 0.63513887 -1.0093565 -4.1484942 -0.44532812 4.0499296 -4.256472 4.7766266 5.192172 0.50555515 1.242893 5.9583483 -0.5481946 -6.9707117 1.9271032 5.3158917 1.9195933 -2.3739333 -4.275068 3.542774 4.282314 -3.1187973 -0.37948334 -0.91948825 3.974217 7.832601 -6.1532702 -0.9875912 0.5225825 -3.4044278 2.5815756 3.964024 -1.9100294 -9.433033 1.0850518 1.3883402 -0.5820404 4.4652257 -0.38672137 1.5821229 -5.2633586 -1.9004685 1.47025 -1.4034294 -4.1148643 1.3045338 -4.415538 6.624419 2.9054754 -2.3537924 -2.3471382 -2.874505 0.49446967 3.9210434 -0.56603396 1.9742864 -2.97911 3.2977877 2.3003402 -4.0469418 -3.7179062 7.1193023 -1.8074564 -3.8394868 -0.06028101 4.160285 -0.5525032 -6.0356216 3.0086308 -1.0389638 0.66606057 7.017715 0.7899249 1.0599221 -2.7377236 -3.6771395 -0.086155206 4.991618 0.074155465 -1.0538872 -1.72461 -0.29138806 -5.8535275 2.5351877 1.9336158 -0.8369007 0.88292086 2.3330662 -0.387759 5.2329073 3.2876072 0.19674824 4.5648084 0.4004205 0.23392764 5.632601 0.63944566 -3.2551525 1.2133301 0.2584285 -1.6664206 1.0265007 -3.0603786 -3.829343 -1.7000501 -7.02631 1.0029182 1.7119956 -0.06111324 0.20076527 -0.262734 1.4034353 5.595904 -0.07321783 -1.0806193 -0.0484934 -0.5810955 -0.28676373 -0.31888485 -0.09066416 -0.6926899 0.76851857 -1.9575703 -1.8049948 -0.117935084 0.16980834 -3.486943 0.28346246 1.161251 -3.5171854 1.9533987 3.344227 3.5732346 0.7352362 -0.04280907 -4.4714756 0.04291768 2.6994174 -3.9132137 2.189134 -1.8748984 -0.46258083 -2.2832217 -4.0059614 0.7194927 -4.4177995 0.5765327 0.81963015 0.5096868 1.3223034 0.33252558 1.2984254 -1.3978989 0.45027345 6.6487303 7.0383415 -2.8059099 2.6088202 2.219404 -1.7270088 -2.1880357 -4.454883 -3.915936 -2.9235427 3.392093 2.0069666 -2.979945 2.172036 0.5706871 3.1995654 -1.2133172 3.9600527 0.9440926 4.421384 -4.0111194 -0.06414957 -2.2742362 -0.21250296 -0.014471799 2.6935248 2.5446432	(R)-3-(indol-3-yl)-2-oxobutyric acid is the (R)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid. It has a role as a bacterial metabolite. It is a conjugate acid of a (R)-3-(indol-3-yl)-2-oxobutyrate. It is an enantiomer of a (S)-3-(indol-3-yl)-2-oxobutyric acid.
4754	-0.74594927 2.5696185 -0.8927062 -3.2597437 1.0024726 -3.2720804 -2.9528987 1.4968393 -2.741489 1.2423599 3.8588216 -2.793394 1.5743308 1.4101992 1.4313748 -1.8663124 0.86417717 -0.30647635 -5.1597114 2.2704828 -2.5207052 -1.8319767 -0.5967851 -4.040692 -0.08687033 -1.1943709 0.39454192 4.0583887 -2.0238702 -3.9299242 0.27243945 -0.91100025 0.79010403 2.3094888 0.23115711 3.231541 0.78046364 2.685267 0.94163656 0.5513401 -1.4187801 2.8961515 0.6843049 -2.7420042 -1.2299192 -1.7907592 3.1877196 -1.244869 -0.7515852 3.1373196 4.5814633 0.5215721 2.157379 2.1497502 0.5060104 -1.5033824 -0.47032875 -1.760024 -2.5415685 -0.45964622 0.68278915 -0.37945554 -0.16708288 1.716954 -0.96398604 2.3796442 1.1775465 -1.3974347 0.15523784 1.7881421 0.5384065 0.86168116 -2.8015714 1.5515053 -2.0888174 0.08713469 -3.4184117 2.2404118 2.4888513 3.104762 -0.9545014 -2.0280719 -0.6079374 1.1265682 0.17477499 -1.557766 0.5263055 -0.6685497 5.0078673 -0.91265446 -1.44135 -1.9624943 -0.31544903 2.3817272 1.5423466 1.01048 1.9118254 -0.74525416 -2.3493373 0.17086136 -0.80065787 -1.363055 -2.9904165 -1.4357069 0.17353462 0.6741571 -0.46109936 -3.6612124 -0.035834074 3.6774514 -2.791533 -2.5000284 -3.8099968 -0.68475807 2.5061214 -1.797041 2.0115979 2.2733214 0.45918977 3.0797067 1.0357668 -1.1592062 -1.5346458 -0.9231028 4.9379973 -4.3680224 4.448016 4.5683036 0.19952069 1.731124 3.768258 0.76402664 -5.073105 3.612252 3.096626 1.6975801 -2.0183845 -1.48419 3.4195232 2.8983064 -0.9845612 -0.7034056 -0.5945345 1.717165 5.948425 -6.0038905 -1.1844667 2.174463 -3.3640537 1.3008974 3.5472853 -1.7844417 -5.515436 1.7899063 -0.058308646 -0.980794 2.2408547 1.0800991 3.308669 -3.6625679 -3.217808 -0.82677424 -3.4124374 -1.8346237 3.5126016 -2.1419702 5.577524 3.9159544 -4.1351748 -1.1584873 1.0605235 0.9900826 2.7378917 0.1595203 1.491308 -2.74414 4.3287916 2.116832 -4.1265454 -1.3874629 3.5990224 0.34344992 -2.9843936 0.91555446 1.9700509 0.9368123 -3.8418274 1.5998018 -1.1991969 0.662482 3.4773157 -0.5530251 0.20781043 -1.4433185 -1.423887 -1.3938274 1.6208128 0.56412715 0.42676562 -0.12683088 -0.8321427 -4.706705 0.33112872 1.9621131 -0.56309456 0.5813102 0.17012852 -0.35377574 2.4673548 1.8417552 -1.82655 2.7813003 1.3818053 0.1994477 3.0044456 2.017626 -2.5667043 1.0292828 0.7719349 -0.53769785 1.8604649 -1.91814 -5.513526 -0.7552582 -4.771317 1.8837204 2.6816683 0.018610954 -0.25566876 -0.1894094 0.052026138 4.425729 -0.33539414 -3.2805276 -1.081051 1.4528252 -0.052873462 -0.24426876 -0.31872588 -1.3253837 1.4118599 -0.3385546 0.34330678 -1.1143477 -0.6030534 -1.4370815 2.7549365 -0.5820379 -2.3776455 2.2297926 1.1129345 3.0433567 3.0534296 -0.7060996 -3.1217349 -0.375813 2.024881 -1.8614784 0.20654656 -3.1364 -0.484927 -1.6111373 -3.0037081 0.7916651 -2.4615538 -0.054900423 -1.1035041 1.5002797 1.7809945 0.78932947 1.0371689 -1.4825777 1.5761021 3.6556053 5.37816 -2.1125965 0.6235439 2.1708317 2.368153 0.786241 -4.714587 -3.4370494 -1.8424963 3.714907 2.9587235 -0.9390823 2.6291275 -1.3392223 3.2212098 -0.22870718 3.0148592 0.47170833 4.8641953 -1.8439189 1.2172682 -3.7821405 -0.004582882 0.7386408 0.6875712 2.802109	Phenacetin is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a 4-ethoxyphenyl group. It has a role as a non-narcotic analgesic, a peripheral nervous system drug and a cyclooxygenase 3 inhibitor. It is a member of acetamides and an aromatic ether. It derives from a N-phenylacetamide, a 4-ethoxyaniline and a paracetamol.
151505	-2.450533 5.985637 1.3316424 -1.3449392 0.21315926 -12.532805 -2.3183937 1.3493634 4.2124743 2.0682588 0.9959011 -4.757422 -4.3144317 5.6503286 4.1165676 -1.7418172 3.5072863 -3.2179344 -14.404766 7.444931 -3.8379934 -7.1993904 -4.012999 -6.0706105 -3.4476388 0.1835475 0.17721847 4.448544 0.07449712 -4.41311 0.39146453 -1.1537615 3.0887403 5.104937 7.3042765 2.7874677 -0.522052 5.2217355 1.2519865 0.81066734 -6.8617597 3.2152102 0.042883754 -1.502772 -2.1863475 -0.6247185 2.2859664 1.7850392 -1.1686645 9.860592 6.248603 -1.0392392 4.5436535 1.667744 5.175981 -0.42703205 -2.9925165 1.2323698 -2.936215 -0.84574896 0.95631075 -3.520774 -0.4985063 3.063714 -3.4948986 1.230382 0.9877403 2.0935102 -1.6625122 -2.0605931 0.9495485 3.712527 -4.417224 2.1558335 -0.6681173 -3.5133317 -8.854819 7.350078 1.7554626 3.8698423 -2.1455774 -5.3108487 -1.3239256 1.3625534 1.288291 -1.8292531 3.240366 0.22890443 5.5123425 -2.3441226 -0.81405836 -3.440753 -0.120562285 2.101005 0.5652682 -1.9367533 3.8164158 0.9381067 -3.469866 -1.8381493 2.413551 -1.9849546 -7.8572927 -1.4484826 5.687133 2.3743985 -0.5168117 -0.97220635 1.7204002 1.4643564 -2.9517481 0.78693336 0.20955116 -2.398743 8.769019 -5.5927773 -0.3384871 3.180088 4.885526 5.572704 4.920108 0.8921542 -7.4163055 -2.3918433 5.1021504 -10.334101 8.144236 5.5465436 -5.8389482 2.95011 1.7088596 2.6024342 -8.210128 6.955742 11.947666 4.1777287 1.5874088 -4.132655 7.367341 8.138314 -4.492273 -0.20895731 1.0867772 3.049996 14.235557 -6.417093 -4.4152637 6.8557014 -7.056417 2.6108353 8.10899 -1.4165858 -9.261922 2.2820969 -0.5416094 3.5618176 9.743824 3.164997 8.629625 -5.4587665 -8.415664 -0.13637349 -4.623831 -1.0498096 4.8460875 -2.6846762 16.74721 4.473172 -5.58532 -1.3746442 3.2789557 3.549548 6.76178 -2.0072076 0.8725511 -0.14510947 7.5375056 5.7331133 -3.8047955 -0.5002178 -1.0355837 -0.14413564 -7.55241 -0.33449888 2.380004 -1.5631522 -1.5541658 -2.8838487 0.12996344 -0.3607734 5.678647 1.0069404 1.2596931 1.9799042 -3.0638294 2.5488102 2.5819223 0.36084506 0.37683877 -0.07794039 0.076199494 -3.7012434 2.7850778 7.423737 2.0610266 -0.45689562 -0.45116085 -1.000964 2.8877907 5.5100555 0.3407598 2.064418 -3.2067397 -1.3183155 1.3694057 3.1969256 -2.9535065 0.8218188 3.298303 -4.9102073 -0.1249269 -3.1280847 -3.6037087 3.3895428 -5.0595098 -4.269176 -1.7208376 1.3358968 2.4459467 0.0741218 1.1783202 5.427158 1.1914353 0.22440904 -2.4894884 -0.0482682 3.7310104 -0.07511796 -5.776167 -2.7245827 -2.0637236 -3.1537786 -2.2211366 0.25821638 3.365738 -1.2336295 1.9287593 -2.749946 -3.3152764 0.48023573 2.962297 4.0405297 -1.5358143 1.3982793 1.3524445 3.7535622 1.7772598 -8.610137 -2.0428126 -1.1474247 -4.542626 -3.932943 -1.0747834 1.0752878 -2.35958 -3.049359 2.6393628 1.9981955 3.7030504 0.9619029 1.7111157 0.13988183 1.3673407 5.013168 10.509855 4.7619247 0.8223698 -0.98344535 2.2815452 1.6591601 -2.4369218 -4.30281 -0.97918296 1.9723611 5.521897 -4.975847 -0.124256164 -2.637393 6.9842067 1.3887769 3.0112884 -1.9556168 10.141002 -1.8381201 2.7328684 -7.655697 0.29992825 -2.0644667 4.5254655 4.495298	2-(D-glucosyloxy)benzoic acid is a monosaccharide derivative that is salicylic acid in which the phenolic hydrogen is replaced by a D-glucosyl residue. It is a D-glucoside, a monosaccharide derivative and a member of benzoic acids. It derives from a salicylic acid.
14214359	0.23815322 -0.5667324 -0.65080506 -0.9958964 -2.711854 -2.2931113 0.86963814 2.0911934 -0.76450473 2.6988733 1.5116616 -2.5806787 0.6446443 1.1009439 -0.6425687 -0.9573597 3.2506099 -0.4688358 -5.0604115 0.97330403 -2.869159 -3.1169522 -0.18271163 -3.9236653 -2.4097736 -0.1695281 1.1648259 3.602165 -2.4512653 -2.0619624 0.1298383 -0.035878055 1.8735386 3.7986424 1.8988144 2.5512953 1.2253661 1.2022052 -0.5371157 3.3391366 -0.63661194 0.259372 0.06340584 -1.7796893 -2.943658 0.5962734 1.4351183 0.13431647 -0.9183991 2.5027099 1.619557 0.69920444 1.3219488 0.77035135 1.3462158 3.0205503 0.55946183 -0.15956536 0.31403816 -2.2674003 1.1471792 -3.7944195 3.0889344 4.550017 -1.7281479 0.20433232 2.4810503 1.3398368 0.28409445 1.0653603 0.28841603 2.8092499 -3.5044227 1.3162673 -0.35352832 0.23610504 -1.5514318 0.88146174 0.98896945 1.5504838 -2.0340211 0.24267036 0.7063221 2.6438487 1.663951 -2.1557057 0.8600812 1.6847135 2.78904 -0.022656932 -0.8977172 -1.0247722 0.47149158 2.0088806 -0.12995943 2.5008817 1.1337138 1.2845544 -0.36565363 1.2739205 1.4391743 1.0227038 0.18300885 -0.8925427 -0.59411144 -0.8546528 -2.2363539 2.546101 0.87498766 2.151972 -2.098545 -2.308991 -3.8272455 -2.2076292 -1.1856188 -0.1263469 0.92934513 1.3184891 1.030259 2.5825388 -0.35569298 0.36831918 -1.4540318 -0.6991752 -1.0197685 -2.0301375 3.103293 3.4298728 -0.79130137 2.072868 2.9313784 -0.48801014 -2.4718215 1.2028397 2.1815436 -0.18966287 -0.72420335 2.2347934 4.9028177 -0.2679803 -3.1359565 -0.5318628 0.9129548 2.405936 4.812101 -5.8479233 -2.8328187 2.7055385 -2.4859867 1.4389795 0.4632901 -2.5570703 -3.9209614 3.012189 -0.13358937 1.3440447 1.2966111 2.503324 2.785355 -0.75184315 -1.19414 1.1455312 -1.8267095 -2.559066 -1.7442507 -0.71138376 5.0202713 3.2964642 -1.1496514 -1.0893965 1.0619675 3.4957092 0.80179805 0.4439292 0.24050221 -1.8610269 5.50321 3.9863327 -3.346023 -2.0221803 3.3448648 -2.6394713 -2.7844534 0.37206125 2.3089843 0.7608661 -1.0777143 -0.105868 0.94987965 1.1524609 2.326089 1.9686464 1.9438455 -2.440361 1.8131082 2.9683323 0.37011218 -0.74707305 0.6498598 -0.14583632 -2.210284 -0.7693691 0.9985761 0.43508777 -1.7176479 0.24978393 0.73162943 -1.0191613 2.044795 0.3913934 2.6256995 0.9325522 -0.59293157 0.62847817 1.3904521 1.7038075 -2.211367 0.60170025 2.9319363 0.99075824 0.109217644 -0.07413174 -1.6152656 1.4777504 -5.058157 -1.2573347 -2.4571385 1.7730811 -1.1538379 1.5629395 0.93440044 3.1098175 -1.3843889 -0.4257152 0.3488827 0.5878289 1.7299262 -0.29316726 -0.57749206 -2.4956267 0.1779055 1.6271958 0.8150878 -0.6056211 0.6365543 0.12996915 -0.7571838 -1.0016329 -2.327814 0.016225405 2.3329554 3.6778097 0.1419875 2.0583394 -2.1828077 0.08256525 1.0619097 -2.6185794 0.53294754 1.514399 -0.5631559 0.098015085 -0.904981 -1.353631 0.5837879 -0.16532716 3.222291 0.11136222 2.4121184 -0.55392706 -0.8047252 -0.72523284 0.7767559 1.7700124 2.7918577 -0.99713206 -2.4812906 0.6087609 -1.0751815 -1.1441978 -4.257276 -0.47020555 -2.4460676 -0.058080167 2.7923062 -1.8995979 -0.82230216 -0.3053837 3.1895394 1.6020166 4.8175926 -1.0004312 4.0520763 -2.5268404 -1.9928963 -4.423935 0.18368109 2.9641235 2.2308323 0.9469875	4-hydroxyleucine is a leucine derivative that is leucine substituted by a hydroxy group at position 4. It is a leucine derivative, a tertiary alcohol and a non-proteinogenic alpha-amino acid. It derives from a leucine.
46173244	0.22514272 2.0314684 -0.25022683 -2.4837117 -1.3245014 -4.8347473 -1.325201 1.055787 -2.1507823 2.526434 4.118787 -2.8023655 2.485309 -1.9320208 0.11844206 -2.610835 1.4349335 -0.7409695 -5.394246 2.6804683 -1.0123682 -2.308833 -0.5197303 -3.8029706 -1.7377183 0.57123595 3.0177333 4.579983 -2.6004071 -2.9403186 -1.5231414 -1.9039948 0.04627718 3.3115265 3.0922298 2.023831 -0.5683424 2.1174664 2.0482264 3.1628115 -0.8840042 1.1717893 -1.4465463 -1.1781077 -2.6266406 -0.5098064 -0.9021546 -0.15456168 -1.8152636 1.5581634 2.741958 0.6468615 0.057189256 1.5018946 1.4306533 0.50387627 -0.6742397 0.6896292 -0.2962832 -1.5581169 0.46300262 -0.03433554 0.6172867 1.1553072 -2.447099 1.6812268 2.064737 1.9140778 1.3537894 -1.045073 2.7942634 2.9602165 -4.9595633 0.18425927 -2.1139112 -0.88706475 -4.7558546 1.1675014 1.2766911 4.322025 -3.0679896 -2.7957485 -2.1106107 2.9954185 2.2964756 -2.0346177 -2.945406 0.7577592 1.6909199 -0.29326022 -1.3726759 0.3848005 0.4156621 3.085287 -1.5577122 -1.0378866 1.0974588 -2.0556731 -1.7922237 -0.21206683 2.8792253 -0.47460568 -2.2533717 -1.5338101 0.38605833 -0.24932078 -0.41113186 -1.9267217 0.46246883 2.1180043 -1.0641625 -1.2843983 -3.7592306 -0.66750115 1.8504914 -0.10620167 0.2504444 2.2855844 0.29594743 2.0954444 1.4823328 -1.6584667 0.08301572 -1.1511718 0.8916779 -4.0972104 4.450015 2.8476198 -1.4077413 1.846061 2.2272065 -1.6278429 -3.1199098 3.0809975 2.2810893 -1.1351225 -0.8241395 -0.43026614 4.596608 2.4239924 0.3362074 -1.1052948 0.22501016 1.9165646 3.8736458 -4.6329966 -1.7759453 3.0973785 -1.4501897 -0.41743556 0.34866285 0.44415316 -1.5119804 0.41819513 0.6934112 0.65446186 1.5397344 1.5394224 3.2142725 -2.4233198 -4.533581 0.6053296 0.48872107 -1.5737915 2.351106 -1.7065629 4.3642526 3.877974 -2.730442 -1.0009254 -1.4185575 3.0755818 1.3699487 1.085337 0.33586162 -0.57689476 3.805426 2.5664144 -1.5396565 -2.3850472 1.4750733 -1.808079 -3.5823805 -0.04522662 1.0440414 0.073224105 -3.3912654 -0.38170677 0.76095253 1.0249342 3.752177 2.4411368 2.2712257 -0.52148056 -0.9833155 2.5078382 4.745379 0.305652 1.9682438 0.043615237 -2.4893847 -1.1547714 0.9933982 2.3970482 -0.50377584 -1.7721379 1.4172466 0.15375225 2.028642 0.50218946 0.18680725 1.1005116 1.3754143 -2.02861 2.672225 0.4782822 -1.6202801 -1.338162 1.6548886 0.7843065 0.66107106 2.2739644 -2.6820588 2.0012739 -3.4877942 1.8053615 -1.1185237 0.64849913 -1.9798813 1.978928 0.6213396 2.110489 -2.3371572 -1.3417377 -0.07877914 0.57701045 1.8111503 -2.3671525 -2.4386022 -2.0006232 0.9909525 1.1074367 -0.28912902 -1.3103721 -0.38713625 -0.72750926 -0.6687882 -0.2585028 -0.9250617 1.5364225 3.1091394 1.1137842 -1.3983666 1.7224087 -0.53094834 0.98262274 2.57893 -1.6880624 0.6156211 -1.1805702 0.36325315 -3.297433 -1.0628803 -1.2959636 0.11753987 1.0442234 2.8397307 2.5417764 1.870226 -1.6079415 -1.8276056 -0.30138537 1.9237984 1.9584892 -0.40616825 0.59032834 -0.02226825 1.1376791 0.21146959 -0.046234727 -3.1228058 0.99394 -0.7441952 -0.15572074 0.9247714 0.18539889 0.79044735 0.41469362 1.0886173 -0.4274019 2.8135488 -1.5227163 0.5277101 -0.5902731 0.017573027 -1.5328166 1.1282942 0.62035024 2.2198691 2.0505962	Ureidoperacrylic acid is the peracid of ureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and a member of ureas. It derives from an acrylic acid.
53239798	2.2370389 14.100602 -1.2280483 -0.4557354 4.1304855 -15.645254 -4.5805073 7.7075152 6.2237964 6.134166 2.89017 -11.813781 -4.144386 8.86111 1.778133 -3.9459968 2.9352496 1.2787888 -20.499647 7.3764157 -10.207895 -9.367032 -12.965113 -6.268226 -10.482375 5.9220185 -2.8259332 6.8813252 -1.5084927 -10.592508 1.036803 0.5923063 3.7075949 9.1443405 15.195115 0.16155635 -4.164985 8.976802 0.64837676 -2.2488422 -6.802906 1.5159792 -2.365088 -2.1645517 -11.425078 -0.2954117 2.4082305 4.198393 -0.1305508 5.8265924 9.476927 -2.8298445 8.459881 6.958099 8.585046 -3.4519334 0.24119258 -3.0750692 -6.3266277 -5.9235253 1.8372126 -6.155149 3.7735894 7.5253625 -5.9690886 -0.90965086 2.9049082 5.6689363 1.1342905 -2.0552871 -0.2705451 5.702387 -12.522331 -1.6591947 0.20418689 -3.3415873 -13.514799 10.145547 5.391187 6.2765865 -2.0109775 -8.519747 0.8434393 9.507195 0.874086 2.1853244 11.3610525 5.0538864 10.997906 -10.549679 -3.0344667 -1.6491716 2.6040967 0.43912047 -7.5449896 2.2453923 6.7233663 -1.9556552 1.0469786 -1.0386349 4.7588773 -2.241032 -12.418138 -0.43679658 6.896885 -1.0488305 4.916975 -2.9750545 1.8622487 14.75408 -8.1526785 -0.65348685 -6.866693 -4.133747 13.591974 -2.585781 2.1188083 0.23063238 11.695424 9.925227 13.986911 -3.3342648 -19.769886 -1.5862229 12.897085 -18.589628 24.260384 8.109443 -0.88312924 15.252164 7.7948833 -1.1690308 -12.505263 13.652851 24.403294 1.9177716 8.186165 -0.9413253 15.626605 13.818282 -1.4843279 -3.2626762 4.043141 9.839206 18.827917 -7.296604 -6.1692357 19.39253 -15.923928 2.0064836 10.604007 1.7071106 -18.715885 -1.3499031 -4.3039303 0.88807595 17.63702 11.710364 15.802468 -10.484928 -9.53497 0.41602772 -18.764849 -4.810077 4.659002 -9.702373 24.512617 9.300582 -6.923191 -1.5276961 2.357877 3.41244 11.401933 -5.5964212 1.7077035 -3.5202127 10.072975 6.6130314 1.8933814 1.6287475 -2.7666628 0.62128234 -4.114158 -6.756536 10.981524 -4.5805707 -0.2977748 -1.1239545 3.5807793 -3.4933057 15.994964 7.6551046 1.5817386 -0.8476226 -6.069905 3.0333424 0.57683504 -0.46646833 -1.4391098 -1.5255811 -1.3884637 -8.460155 8.822095 12.474564 4.728019 2.2978988 2.1263936 -6.2218556 5.558178 7.761748 4.2257414 3.930997 2.3505642 3.9835825 2.6192088 9.263012 0.5872172 2.9722273 3.279966 -4.1983576 1.611928 -14.806555 -5.874165 2.2548697 -13.581901 -10.02749 -3.4479444 -5.4588804 0.32162791 -3.8347015 -0.43253058 6.267436 -0.6630523 -2.3873513 -1.012176 2.3703 13.018039 -1.1752169 -1.6140462 -3.9475908 3.2846987 -9.249224 -5.7074723 -1.5144155 4.9078526 -1.8823559 3.8974764 -4.181772 -0.6456175 -1.1026787 10.603995 6.103424 -1.348177 2.15968 1.4108509 10.466288 3.9548202 -16.41669 -6.3325872 -5.947747 -4.520074 -7.038528 -3.6488616 2.6514173 0.6047834 -4.262593 1.8973763 2.617525 5.8057313 0.6268637 -1.7669747 5.060079 6.162696 0.78456044 14.009395 4.1414337 3.1531098 -7.857706 -0.5622075 -0.4677877 0.31462067 -7.5205193 -3.3826969 -0.014092982 8.151203 -9.660317 -1.948044 -4.9882584 7.2354465 -2.8874602 7.4500537 -3.892099 12.713509 -3.638245 3.5049348 -11.221448 0.50696605 0.5572215 2.5589159 4.7160044	Biotinyl-5'-AMP(1-) is the organophosphate oxoanion that is the monoanion formed from biotinyl-5'-AMP by loss of a proton from the phospho group; major microspecies at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a biotinyl-5'-AMP.
92136157	10.127682 21.006462 7.7565694 -13.533414 9.278819 -25.953075 -5.8172393 21.261305 0.5091908 15.37894 20.295092 -20.322649 -1.0787137 3.4234471 3.3796358 -14.397425 2.1825469 4.7693486 -36.279015 9.38619 -25.526226 -20.126577 -17.470009 -27.709126 -17.679972 15.533591 4.0516133 22.761278 -13.259947 -18.382378 -0.06210442 -6.698329 2.0287974 19.596046 23.052206 12.520291 -1.7430441 31.623516 -2.6174378 11.901453 -15.878522 -9.932934 -3.8391845 -9.348811 -25.389582 0.5606091 5.14677 2.4236856 -4.3545027 12.498793 27.760855 2.159718 18.37605 15.192914 22.212694 -12.857031 4.696025 -4.106437 -7.9797945 -13.784568 3.673861 -21.321655 9.015411 23.438513 4.3963675 -0.67946005 5.6235228 0.074916944 7.5575614 -0.25493598 -0.47892886 4.0920634 -21.894632 12.981811 -3.594573 2.4131415 -17.38685 11.477679 6.4966917 6.0108805 -14.376583 -12.615129 -0.92256963 13.01446 4.293556 -2.1281352 15.919497 11.174072 25.408123 -13.451341 -1.3314656 6.624943 11.384704 1.2357845 -6.676687 -1.1072181 16.085836 -1.9890583 11.070617 11.742587 14.33138 13.476863 -14.195457 -1.1035984 -11.616391 2.4298856 3.5665245 -0.39148176 11.759131 29.38689 -21.805283 2.4028087 -17.973763 -3.4655027 16.476717 -0.6901883 -3.2641609 2.5906992 19.193712 21.056509 29.589323 0.9593437 -31.608248 -1.176457 14.385171 -35.299606 32.593243 23.895102 0.7704296 24.97661 22.98318 -7.7868547 -19.24846 21.034912 28.889181 -0.5087554 13.383105 2.645644 36.541687 12.900638 -7.143539 -4.5573735 4.5103154 20.293926 35.631466 -34.5368 -9.305058 35.629223 -28.521048 4.0283957 18.008312 1.4450579 -26.661362 3.7950666 -11.332306 8.472063 22.44925 29.164038 34.37385 -9.817272 -20.913187 4.5680637 -25.539124 -17.36784 16.384104 -9.854302 30.04806 20.298328 -21.491423 6.0536246 10.787538 19.389187 8.660864 -6.621761 -0.7942541 -7.812483 34.495243 13.309804 -11.113206 -18.336588 2.8596456 1.093854 -10.374204 -2.1095512 17.849016 4.841992 -4.5837593 -2.4068868 8.618484 8.585526 15.740222 23.852777 -1.8482814 -3.042183 -8.8928795 5.431457 1.9306674 3.5163326 2.3022735 -0.17487426 -16.169827 -12.012801 13.908528 20.077986 4.104873 -4.561934 3.5649772 -2.2212586 12.453322 13.193707 -2.3145485 1.6354613 5.483095 -5.5512724 -0.7536106 9.005029 -11.628925 5.858342 20.621847 -3.732775 -5.6850834 -3.2084131 -13.533202 10.660245 -32.807938 -8.516575 -7.93125 -0.8849952 -5.5533657 5.5108647 -2.7357793 14.288143 -11.2711735 -10.413054 1.8694658 2.473671 28.526567 -3.838326 -4.5874324 -1.89982 6.571925 -4.070079 2.0417526 -9.32908 15.360425 2.7884736 6.7756405 -8.7075 -6.8035283 6.0711513 18.470215 5.6721497 4.597833 1.7711027 -1.4521259 5.5305514 9.56607 -26.09911 -11.760737 -8.897153 0.21587856 -12.9584675 -2.7695153 -7.6597853 12.34568 -4.680408 5.171676 -3.8188922 16.719568 -8.687246 -5.8466616 2.299005 15.641776 1.7888571 21.071909 14.857312 -4.8446503 -17.414333 7.722973 -1.1001587 -2.2150028 -9.164624 -12.224448 -2.8638885 21.030416 -4.3718176 1.2887527 -7.7141457 13.1177 0.7705926 24.154198 3.4663625 18.949274 -5.1949034 7.7425637 -22.843369 3.132211 8.253542 9.999474 12.577911	Tricosanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) obtaned by deprotonation of phosphate and diphosphate functions of tricosanoyl-CoA; major species at pH 7.3. It is a conjugate base of a tricosanoyl-CoA.
72193657	0.3621113 5.6382627 0.8573669 -3.555965 -4.5027156 -11.929304 -3.5450559 -1.5082467 2.5949068 4.389699 10.303937 -7.7269187 0.24413863 9.970787 5.9417295 1.5509433 8.353065 -1.8520156 -15.646546 10.194652 -1.6967092 -10.334634 -2.0300257 -5.558863 -5.0741086 -0.13283433 3.1486769 11.791681 -1.272866 -4.0895376 2.2808704 -3.130344 2.4211087 7.1603713 8.176097 3.357615 -0.29332703 6.356787 1.1461145 0.1917517 -5.148382 6.4142013 1.4822974 -5.477564 2.2718744 -2.694643 3.3237805 -2.8042307 -1.0795195 6.9838276 8.068364 -3.5901241 2.1966774 2.642789 3.370679 4.1177692 -5.0219336 4.9279127 -2.3840294 -1.9610604 0.66490036 -3.3159423 -3.1804254 9.776749 -3.7447646 -2.7888997 3.28527 1.6258063 1.7689345 -2.09967 2.6186774 0.43380752 -6.53801 2.0716727 -1.11001 -3.4768052 -11.2488165 12.273084 6.7448936 9.055948 -4.6154118 -6.9792633 -2.203188 3.41163 3.3427246 -4.566725 -3.7795713 -3.7104104 10.322201 -3.040245 -0.79006666 -3.1789923 0.6752234 2.5821617 0.97983104 1.9392483 5.2978935 -1.1004477 -4.8665357 -3.0761454 4.6609044 -6.9881535 -9.225225 -3.091084 3.848241 4.3502502 -2.6035144 -7.765792 1.192399 3.8504674 -4.6198416 0.22356598 -1.7717223 -1.6108651 10.497905 -4.0593657 -0.47895932 4.1556935 4.1475363 5.456781 5.113016 -0.11620136 -4.257322 -2.796191 7.5854573 -11.675392 8.177966 6.9049687 -8.524488 4.8322854 0.6279347 1.8114661 -13.884933 4.5915666 13.618051 4.687036 1.6057265 -3.1689346 10.024803 10.158713 -3.6086736 0.1526213 -2.3961723 2.2364054 11.048383 -11.398772 -6.5422077 5.274267 -3.9192 2.557516 3.8813605 1.38655 -12.361505 3.2000995 1.04244 6.0343885 9.083249 3.9472613 7.6297283 -6.9342427 -11.214243 0.303108 -2.4772074 -0.5733538 4.94714 -4.1756086 15.280844 8.6581955 -8.269281 -3.6165593 3.2668138 6.899171 5.8901258 -0.45879278 0.43599722 0.8624376 8.209563 7.2055683 -4.5988083 1.3852911 0.19768748 -2.2676177 -10.949087 -1.1474469 3.737927 -2.8675807 -5.6061964 -0.15023291 0.53009737 0.5732022 5.171293 2.5625489 4.813865 -0.9101993 -0.19805813 4.533136 8.013538 -2.3264496 2.6048615 1.2176651 1.9277722 -0.58192307 4.6325426 6.388364 2.3749053 -0.68309253 1.4426324 -1.2730448 5.4923377 5.434562 0.5304557 2.3130825 -1.9004438 -3.813635 4.501476 1.2803746 -1.135683 0.09618384 2.5259416 -0.85137856 2.8522882 -1.8662137 -6.671187 4.6129713 -6.211642 -3.1214504 0.047528647 3.2050748 1.399752 0.06756734 5.2946525 8.054738 0.13935372 -2.1612296 -2.5842133 1.1018125 0.33925936 -0.6173829 -6.073218 -6.436287 -1.2338394 -2.0386124 -2.4113877 0.6170598 2.3059227 -1.2422347 -1.354461 -0.48596603 -3.391152 -0.6528679 2.4583404 3.6595385 0.51034695 2.4114316 -0.65735054 1.321224 1.4478678 -6.436513 0.85647637 -1.5007925 -4.5204115 -6.947943 -4.057929 0.6830733 -4.0971327 0.08603425 3.4057982 1.4302883 3.2884953 -0.017103508 1.9626338 -2.3958263 0.35727602 7.6402245 7.3328032 1.1842008 1.3331026 2.3207905 2.688327 -0.55711126 -8.900134 -3.0749216 -5.0572534 4.2813897 5.0168953 -6.001562 2.1622155 -2.2048905 5.8375363 1.5301039 3.045579 -4.2316356 11.460504 -1.1390669 0.28649294 -9.40951 0.15757799 -3.5776353 5.9443383 7.0356445	3-O-sinapoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 3-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a trans-sinapic acid.
56938015	6.8639326 11.060931 5.2616844 -16.828375 3.4283967 -10.862822 -8.277769 13.350847 -12.703626 8.367454 14.209244 -17.221445 5.0079613 -9.06386 -4.843999 -10.115685 -1.195127 15.082231 -20.79127 -2.8040745 -10.815457 -5.8926177 2.8868835 -29.064575 -5.6932917 16.000277 0.73547155 20.237864 -14.604687 -13.157464 2.497657 -12.423018 -3.8332932 12.854488 16.292887 12.705531 -11.467752 31.98573 -3.8258414 17.100483 -5.513152 -19.842518 -1.9383061 -7.703325 -23.43114 -0.7658406 -6.4495144 9.03392 -2.4477985 15.02429 17.492926 9.547086 13.463894 13.264523 10.942501 -17.110811 3.7273896 -4.2114305 0.5349233 -6.542557 -5.0033355 -25.09273 1.2178279 29.593782 13.823403 2.3301249 -0.82988536 -3.918384 11.387049 -4.3612576 -0.5519662 -4.022103 -11.955233 14.255419 -5.657749 1.1211886 -4.1947403 14.936097 4.129808 4.4190955 -15.732793 -3.5668252 0.79782027 16.938166 5.573716 -0.109180614 7.755948 8.761717 28.752193 -16.06782 7.065822 15.167818 14.143258 -2.2801867 1.1714101 -3.2044938 5.8644485 -1.5174882 14.442608 16.481667 12.425066 9.926347 -11.431827 -1.642848 -23.069572 12.157816 4.8290925 0.76254344 7.552246 21.975128 -9.568108 12.315952 -20.279755 -3.937623 1.475759 0.6754271 -5.127358 9.602757 14.599408 20.693914 27.401117 7.3281555 -13.160753 -2.5582619 10.358126 -36.107555 17.493826 26.071762 4.5170813 16.905537 27.273064 -16.824825 -9.353462 11.075791 17.40248 -5.168562 9.778289 8.362101 30.812784 1.1608332 -16.20541 2.4727488 -0.58356607 10.373366 25.519648 -36.589542 -11.374959 25.010803 -19.57543 3.4661994 6.847578 0.6124966 -16.174843 6.297988 -12.399377 8.807904 14.048996 25.166107 36.248722 -3.0301497 -26.165192 5.615105 -13.380364 -17.919157 17.93141 2.2316546 14.306486 23.205132 -13.021162 18.22004 11.577647 20.65911 -4.632564 4.135073 -6.118313 -1.5473431 32.238407 11.972779 -29.252945 -29.630587 3.8753927 3.5068655 -11.399746 4.0083675 16.805502 11.0408325 -5.653021 2.8174455 12.028658 20.82607 4.4206023 31.265356 -5.323715 -1.3101479 -0.6681566 1.72338 4.6176906 17.415533 12.075727 4.994182 -17.211693 -2.0946074 7.8097444 8.807323 4.0711813 -17.343601 2.76483 1.2628115 0.2641707 3.069788 -12.052236 -2.068412 13.819748 -22.68772 1.3445101 -2.479645 -15.556748 -6.441737 22.540081 -7.367041 -8.270368 16.162489 -14.586039 12.316951 -43.83686 7.041856 -12.165562 1.6083573 -16.058754 16.29704 3.089331 5.4337845 -13.092202 -13.997787 3.0201957 3.4399827 29.104408 -0.18972532 -11.503809 1.1131185 -2.4549906 -6.040951 8.405371 -5.969358 6.3862424 7.456924 6.45568 -4.9473333 -9.26664 19.210176 14.697702 -3.1098678 -4.025194 2.1506004 4.570677 -7.4331493 15.411346 -17.595474 -15.646853 -10.356488 5.4425726 -14.139674 -1.4005017 -11.386841 14.474621 -0.45820355 0.17783622 -15.032085 17.863708 -8.197901 -12.776765 -9.632922 4.893267 7.0962353 1.8816032 27.914062 -10.487206 -10.910879 18.03779 -9.740284 -13.033524 -1.3230886 -7.976364 -5.450777 20.359858 12.088646 5.286557 -6.223048 15.103313 13.606061 20.698057 6.78775 15.45532 -0.5786381 10.469552 -16.614553 13.67726 -1.5677245 9.105178 12.765809	1-tetradecanoyl-2-hexadecanoyl-3-[(9Z)-octadecenoyl]-sn-glycerol is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a TG(14:0/16:0/18:1).
46878395	-0.35216996 5.6828194 1.5756973 -1.1727554 -2.5574355 -15.594134 0.32042348 0.9208087 8.629242 3.9529865 -0.9217563 -3.0274076 -5.86489 4.5864315 2.861294 -2.8070467 2.6340084 -5.267792 -13.963513 8.292869 -6.2315993 -11.914545 -7.6861444 -4.8879747 -5.635654 2.5119553 2.7579546 4.0900702 1.0127931 -4.3501515 -0.21500574 -3.3100977 2.4799447 6.505487 11.297479 0.9059454 -1.4373378 6.3719125 1.3919061 3.7642417 -8.663192 3.18512 0.6275902 0.49046937 -0.2600061 -0.31516665 0.058064327 1.2545277 -3.57672 12.113592 8.614515 -2.0461504 8.153541 2.2373772 10.923879 1.6269078 -3.057639 4.203935 -3.2169375 0.6075113 4.219615 -5.620387 -2.0394006 3.4379573 -4.944358 1.2632025 3.7760746 5.1161776 -0.9574449 -4.9923935 2.3454955 3.278895 -7.069777 0.3036595 -1.8095028 -6.26071 -11.926036 6.7987027 1.2928069 3.8604183 -5.539813 -7.249823 -2.2213266 1.5547838 4.0568604 -2.8559473 3.6658401 3.3360434 4.291918 -1.3332573 -0.8568078 0.036663655 -2.417382 3.3270004 -2.689249 -2.7788813 6.030103 1.7354394 -1.9602329 -3.695509 6.2518554 -3.9038796 -9.93151 -0.6407646 6.4832177 1.6218075 -1.2603216 -1.3396479 -0.022546276 0.550239 -4.702245 3.8375664 2.1726427 -1.0365664 10.773419 -6.150553 -0.7831917 2.4809437 8.626561 5.51631 8.460883 -1.0203614 -7.7565007 -5.5230703 4.426091 -12.547696 11.66719 6.3523707 -8.366088 4.543857 2.215982 3.7121007 -8.861897 9.827604 15.852483 4.9869633 4.4800196 -2.8604314 10.990033 9.459723 -4.1677837 -1.1465884 1.844004 3.457283 15.10802 -5.8012223 -3.790223 8.654481 -6.2223935 0.93765295 6.0071745 1.4430702 -7.1062746 0.39094162 1.3143947 2.85771 13.690779 3.6666298 10.046407 -3.1493533 -13.280123 2.0538044 -4.1550784 -0.38487566 3.9153976 -4.8023205 19.130768 4.6237907 -9.805401 -0.90778434 5.0972643 6.561814 6.4357033 0.23110744 -0.8481072 0.6810869 6.7953954 8.88602 0.2413835 -0.19091764 -3.792857 1.9057051 -9.019492 -1.1176547 -0.104806274 -4.884907 -0.8602009 -3.65762 2.562164 0.59515303 5.954667 4.342448 1.9151032 6.053845 -2.0750785 3.8829746 3.3087065 0.8328682 0.72747266 0.4369463 -1.4116683 -2.795607 3.5557275 11.005724 2.3978524 -0.062483538 1.2807031 0.4880783 2.4136324 7.10983 0.64644146 -1.0241474 -4.7718573 -2.0589166 -1.4225835 4.414952 -3.5459042 -1.8016506 2.8952057 -4.8700886 -1.1851008 -3.24557 -2.8091342 7.140205 -4.005914 -8.18343 -4.515221 1.8031584 1.8168222 1.1413729 1.5954286 4.4741535 2.464832 0.7951257 -0.559921 0.19590428 7.522031 -1.5953784 -6.855165 -3.7176907 -2.6501994 -3.1647668 -3.8216884 -0.004233107 6.1080456 -0.63200927 2.1653376 -1.657423 -2.9060175 -4.020649 4.117925 3.5311062 -5.6582613 5.3580155 3.8721032 6.2330537 2.283463 -11.008394 -1.9351245 3.090208 -4.6423535 -3.3754346 1.4975011 -0.8999801 -2.0991812 -2.1452398 3.4085004 2.9736695 6.5077486 0.11837989 1.3196237 1.3726717 2.4609365 4.593091 9.466589 7.04348 2.0950928 -3.298316 2.696626 3.874999 -1.5415052 -2.2740903 1.215958 0.22131865 7.5763216 -6.9567122 -4.034874 -3.067442 7.058682 2.8307278 4.795558 -3.8808706 12.047472 -1.3277154 1.0339705 -11.521102 -0.26568347 -4.935966 6.2888036 3.681552	4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-) is dianion of 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid arising from deprotonation of both carboxy groups. It is a carbohydrate acid anion and a dicarboxylic acid dianion. It is a conjugate base of a 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid.
74015882	-1.6605084 2.94163 -2.7144284 -4.734581 -0.4744838 -7.221395 -3.3703408 3.8456342 -0.6310263 0.6418877 5.198191 -7.5661016 2.5719888 7.4479666 5.617582 -0.14887929 4.7761836 0.39417535 -9.896036 4.6462145 -2.8227475 -6.2314816 1.9747723 -7.622298 3.0028052 -1.8467407 1.3730109 6.9254837 -3.5767322 -3.8063612 -0.8186763 -2.321594 3.527875 5.3363028 -0.1516537 5.992229 2.4916563 2.930574 0.65814024 1.0633106 -3.3965044 2.165372 0.73243606 -6.717606 -0.5038046 -0.67945164 6.8533163 -2.6839206 0.6759221 7.366391 6.439113 0.14142324 2.2645714 4.171438 -1.4924929 0.67643845 -6.2964077 -4.095168 -2.0856566 -0.94198686 -1.613328 -2.744483 -0.7914707 1.6056066 -2.7887654 0.5544742 0.98111296 2.2874901 -1.7766455 4.754522 4.4564404 0.5546365 -2.978407 -0.69330865 -3.5460575 -3.9300117 -7.0200973 6.2552423 8.490015 8.124524 1.858073 -4.6532507 0.07207505 0.64664155 0.5169797 -2.3252363 -1.4288411 -1.4552962 7.5536833 -2.0075326 -2.318604 -4.274845 -0.10003254 2.4331787 1.5443772 2.5184581 2.9760766 0.01317703 -7.2859178 -0.1407501 0.4416669 -6.8885765 -7.378059 -2.1080105 3.1150541 -0.057896286 -1.8799205 -3.8970225 1.4545705 -1.5592585 -2.5424092 -2.1805844 -3.2138245 -0.98038137 5.0549498 -3.6131895 3.5739796 0.6808571 0.5416121 7.0889544 2.7551312 -0.90844876 -4.673025 -3.055735 6.225372 -5.091367 5.6712866 4.7941628 -2.6847854 1.2761993 4.4646397 1.3221105 -9.717882 0.59549546 7.946777 4.9097624 -2.6242504 -3.9731114 6.16632 7.1955476 -3.399061 -1.9476895 -3.7535872 3.0592117 9.697222 -8.860868 -2.190825 0.99106497 -5.653657 2.0439672 6.706769 -3.4263432 -13.358319 2.5767426 -1.74582 1.3741074 6.7495575 1.0268933 -0.13260764 -7.1626997 -3.4634395 -0.5721793 -1.7671213 -2.366245 6.401013 -4.424432 10.678232 4.646436 -3.8761418 -4.100299 -0.25479457 1.1286206 7.005475 -0.9565835 1.6414919 -0.8341286 5.1651073 2.725309 -3.5197802 1.8063321 6.5919785 -2.850682 -8.079565 -1.9805129 2.992566 -1.9864058 -7.164101 3.2017422 -1.4837483 2.6161165 5.7557645 0.3889588 0.79017204 -0.32420662 -7.3058987 -1.5704314 3.4968464 -2.1984327 -1.1025275 -1.9696723 -0.8899149 -7.49608 1.3023133 3.5083284 -3.2197733 -0.8005563 1.6338211 -2.6707666 6.0332775 4.0488176 -0.91869646 6.4038835 0.7650122 0.23147568 5.2982297 -0.053127825 -3.2170496 3.1033452 1.4795575 -3.4570143 1.5201867 -3.7825832 -7.431114 0.21575795 -7.957107 -0.69031566 5.1213236 -0.96656084 1.1675885 -4.4655905 4.7960324 9.690776 0.2940209 -3.0510535 -2.5598965 0.6088858 -2.2794018 0.61838204 -0.13878089 -2.1159415 0.7487485 -3.2361584 -4.181858 0.58574975 0.93217546 -3.7091525 2.778611 0.9344147 -2.869229 2.146036 2.6738315 6.64485 2.1447282 0.18405682 -4.4543643 -0.9906856 2.8122423 -5.114663 2.4415894 -5.5878224 -0.18680137 -5.4389052 -4.819587 2.094241 -6.868925 0.49556875 0.9272712 1.5200973 0.8448154 3.3972495 3.4267328 -1.6105666 1.6108543 10.429106 6.176068 -4.4023333 2.8937678 5.199112 1.0319614 -0.82397544 -7.7771273 -4.1619735 -3.1123598 4.5999455 4.528497 -5.048984 4.0194154 0.35606068 4.883781 0.0039319675 2.6995885 -0.43261454 5.030793 -2.477161 0.60349226 -5.3824177 3.4796069 -1.3940415 3.0789902 4.1445675	Cephalanone F is a member of the class of benzophenones that is benzophenone in which one phenyl group is substituted at positions 2 and 6 by hydroxy groups and at position 4 by a methyl group while the other is substituted at positions 2 and 6 by hydroxy and carboxy groups, respectively. It is a secondary metabolite isolated from the fungal species Graphiopsis chlorocephala, Paecilomyces variotii and Pseudopalawania siamensis. It has a role as a fungal metabolite. It is a member of benzophenones, a member of benzoic acids, a monocarboxylic acid and a member of resorcinols.
24778491	3.4939127 11.558706 1.2807328 -6.5215178 -1.2579304 -10.811811 -7.5927176 3.1051254 -4.6407037 6.78801 8.113569 -6.0923157 -1.3890874 4.0746784 0.77487594 -1.6868067 5.788075 4.165677 -15.540757 5.270185 -5.1161194 -6.8503413 -4.1270294 -9.298668 -6.8342752 6.9070354 2.804774 12.763725 -2.5180604 -6.7591553 1.8470101 -7.271995 -3.1693683 7.5817556 16.148794 4.657461 -2.3042238 11.319094 -2.9286036 1.2757075 -1.95408 -5.9156084 1.9454907 -1.412607 -10.703965 -2.119776 -1.3591336 4.750225 -1.6063509 9.002128 7.7880282 1.3661475 9.147407 3.2014925 5.0830417 -4.871178 0.32832298 2.0512617 -1.5625945 -5.1389046 2.1689715 -10.697785 1.2955523 14.428939 1.0403377 -2.220833 3.9902973 1.0164462 4.8160377 -7.8006687 0.5708196 3.2851975 -5.3609366 3.540947 -0.20866174 1.9018769 -6.4458723 10.052746 2.3747523 2.2647157 -8.146776 -1.5087454 3.2263627 8.742242 2.9368236 -3.1201162 3.7465737 0.552735 13.191383 -7.5723214 3.217671 2.537822 5.7653317 -2.317294 -2.685602 1.350088 -0.7401323 -0.12296024 1.5447496 -0.22599038 5.9945107 0.49169648 -7.7958274 -4.2075076 -1.5712212 5.9457006 -2.515969 1.7407022 1.8922333 8.363989 -6.5553184 -0.51869553 -7.2024407 -3.5629764 4.428949 -1.9643153 -7.932023 6.291727 8.713545 8.550124 11.262453 3.4070451 -3.8131053 0.5504533 8.322974 -18.9537 12.150429 13.135004 -6.8962994 8.724699 8.832322 -2.550931 -6.9755573 5.948659 12.831249 -3.0851202 3.8313076 3.6995616 13.792343 4.8315625 -2.7430809 -0.6101903 3.499886 7.626225 11.308641 -12.160155 -3.9432697 12.34038 -10.532608 1.1222763 2.2003396 -0.30312347 -11.396385 2.5784085 -2.1042569 1.4287828 6.0981603 11.535231 15.925793 -4.8885403 -14.826195 2.6356018 -3.260239 -7.2965894 4.5148673 -0.3460363 11.011149 8.941421 -7.3976502 6.387764 1.109096 9.388065 -0.51074827 0.90554583 -2.877637 0.42515028 13.195814 8.205189 -7.4961476 -5.8525767 -0.62462676 1.7155273 -9.621998 1.4873914 7.111581 2.883533 -2.0162804 -3.1160283 6.9551725 7.302159 5.6105227 11.597496 -0.9519738 -1.3117406 1.7116733 6.0962005 6.8698545 5.111365 5.829509 3.3844874 0.3694929 0.69766366 3.6813684 4.679751 6.731062 -4.2951074 0.30510265 -5.7872896 1.3738953 0.025962837 -0.16315238 -0.062258422 2.5343056 -10.92619 -0.35635364 1.2458746 -1.1603179 -5.0364723 6.7604246 -5.906618 -1.2012029 4.0468073 -3.5353308 7.186751 -15.230478 0.4991907 -10.543193 1.602988 -4.864053 6.4940424 5.6370173 0.33430356 0.12441863 -3.2326088 3.4414842 -0.6666454 12.463045 -0.0543755 -10.050382 -6.5301704 -1.9052368 -3.8953218 -0.030343428 -3.8935175 5.274156 3.0351288 -2.0155108 -2.4260523 -5.495715 4.7725973 10.857449 2.5288713 -2.1380844 2.7043204 6.51109 -3.4696445 10.329732 -6.875295 -10.0867605 -2.6424608 1.2683984 -5.3941274 -0.82207054 -3.2625396 3.5724368 0.20240688 5.461585 -4.6281905 9.327038 -3.8279026 -5.02958 -1.1766704 -0.16979241 0.24133563 7.1662602 14.096987 -1.276725 -4.161811 4.423547 -4.2808437 -6.69893 2.64161 -1.8207617 1.6746255 7.8019123 1.3078191 -5.114218 -4.745883 9.579695 4.8133903 5.0072575 -0.16794106 11.955814 -3.61646 3.26746 -10.226672 3.2228658 -1.3069824 3.816403 4.7229633	Prostaglandin H2 2-glyceryl ester is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin H2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, an olefinic compound, an organic peroxide, a prostaglandins H, a secondary alcohol and a bridged compound. It derives from a prostaglandin H2.
121225514	5.380332 16.935507 -4.117672 1.5600517 0.6643634 -17.300713 -3.2747278 9.340942 9.930394 8.139018 7.1604314 -11.549346 -3.6394727 16.077488 2.7109947 -0.2640329 9.632592 0.50505924 -27.293266 12.605288 -7.5339465 -14.130052 -14.63151 -4.928396 -11.22039 1.0330274 -1.4138384 12.38947 -2.3093085 -8.0445595 -0.5102224 1.7039455 6.5334783 11.445187 16.065462 2.1193495 -0.66944605 7.2807 -2.4868464 -6.8668365 -8.337107 7.481929 0.28936768 -4.3179145 -9.258726 0.16777505 5.4702954 0.5709869 0.4650631 7.2264533 10.513904 -6.834715 7.809561 6.5217795 8.720117 -2.6618836 -5.62183 -2.1952863 -9.380101 -7.012222 5.286811 -4.9503 3.0872462 13.863713 -5.524065 -2.4616761 1.8114462 7.4179187 2.6773698 -1.1122265 1.0046456 4.978181 -12.42511 3.8004441 2.786027 -2.9261343 -13.783249 14.230735 6.2954297 6.70163 -2.9124258 -10.453073 0.996157 5.2542024 -3.3040798 -2.3781648 12.444548 0.7659562 12.805286 -9.975855 -3.1611297 -1.9208255 3.622841 0.039090306 -7.142162 3.9634712 11.042624 -2.786879 1.5071222 -4.0033054 5.6109595 -1.5950954 -17.416983 -2.3126616 9.69422 0.42998904 4.147841 -4.1409926 1.972 10.682989 -9.357013 -2.0831435 -0.27439603 -2.9547565 17.85187 -7.6489897 -2.0793197 -2.2481995 12.562203 8.243404 10.483568 -0.91147035 -22.968071 -1.954922 10.8627615 -15.60928 20.34931 8.57129 -6.020853 13.782538 5.4570785 3.9471307 -17.297762 14.091284 25.895733 2.5954435 13.618493 1.0547357 12.955778 16.931038 0.21591818 -2.9192426 0.04768303 8.231774 21.073397 -5.54395 -8.294482 21.176838 -15.381143 4.183081 13.604098 2.2347097 -24.162748 -2.101806 -3.7614572 5.830859 20.115255 13.962508 12.993565 -9.458118 -12.309134 -1.3204422 -20.45304 -2.9170005 2.1705832 -10.085808 28.504084 8.182601 -11.756161 -6.6935735 5.0791802 5.702513 13.322182 -6.488469 -1.1204758 -2.099117 14.314252 8.769702 5.5856137 9.060506 -4.5085006 0.05333998 -7.6508446 -4.217308 9.8158455 -4.8210526 2.887133 -5.0919676 2.838273 -3.7828138 11.535808 6.7413783 3.1323016 -1.1757069 -5.1673055 10.307789 2.7432313 -4.9115124 -4.9564767 1.3246257 -1.6726706 -8.905586 9.628789 11.343815 8.443256 4.3593526 1.1886936 -7.696917 6.64074 9.971648 5.4012003 5.012937 -4.173767 2.9380183 -0.20166436 7.276692 2.0039842 6.0067425 3.7072983 -6.1640906 -2.8255699 -15.345473 -3.7106647 5.5831223 -9.708921 -12.543978 -5.488621 -5.8850336 2.552082 -5.816127 3.4358282 6.9794765 2.5315619 3.0835829 -5.4416013 0.6109369 11.598043 -2.341201 -3.1166635 -7.8333917 -0.58797467 -8.696163 -6.6452246 0.8049739 6.587608 -2.919125 1.2951721 -4.0046735 0.9318354 -2.6165137 7.8764954 6.389495 -0.45636284 2.2492244 1.7401607 10.52023 1.1800017 -18.765135 -6.1015944 -1.9705899 -5.818294 -5.690599 -5.240433 2.6073704 -1.360316 -4.6259217 5.1648374 0.40533093 2.488122 1.239734 2.7356355 4.7198663 5.435574 -4.382911 16.762844 6.9443483 4.2211957 -10.507459 0.33613458 0.58277595 0.96470356 -10.123005 -6.3815045 1.8339261 6.1346707 -15.897819 -2.928886 -4.434381 8.096567 -1.8905003 0.03268504 -9.271117 17.84128 -3.939789 2.414024 -13.181912 -1.3512731 2.035225 3.1490097 7.4491525	6'-amino-1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5'-hydroxy-5-methyl-3,4-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly.
15052414	4.8208213 4.5029445 -1.7452961 -1.9777448 -8.466443 -6.970126 -3.5613976 -1.3709209 2.3883889 10.996287 9.882718 -5.8253603 -0.610816 11.277168 3.1189728 0.7457036 15.18558 -2.477085 -12.980981 7.1436467 -6.696364 -12.794247 -9.306825 -2.9035954 -9.034782 1.4402423 1.0773544 17.765724 -2.2359772 -7.4582787 -1.0200009 0.18108977 0.17910357 10.254115 10.41218 3.2332814 -1.1766955 6.7252865 -4.8742247 3.5135036 -6.825261 4.194197 11.678749 -3.5182028 -1.4171581 -2.174035 5.0133715 -3.873082 -4.896398 6.1032915 8.121056 -5.417403 6.1185026 0.27813643 5.3050013 10.384175 0.15452227 5.838693 -1.7684432 -0.6297555 7.7059617 -7.7793174 -3.3872838 13.4609375 -4.6260653 -3.0181758 4.578186 5.465321 1.2702069 -1.8823053 -4.3165994 3.6816993 -8.255408 1.656774 7.1052494 -4.479338 -4.266164 8.2070055 6.024788 5.560353 -3.857961 -2.3119164 -0.713982 9.567024 3.1397195 -8.446216 4.446546 -2.3608668 14.082278 -5.118118 3.2138858 -1.3036621 -2.5254514 5.3055644 -4.4352827 8.067553 1.5475531 2.196989 -3.5462804 -1.5581926 0.86873305 -8.749758 -7.4872756 -0.64868367 4.647527 2.5874856 -8.748954 -7.894392 -4.5167384 12.261761 -11.238442 0.07516146 0.80909634 -1.993917 6.4070415 -4.2134314 -1.4925667 -0.99483913 4.6515675 8.273959 0.8611547 3.0515084 -4.216574 -4.321705 7.8226094 -12.268798 11.912746 6.658282 -4.2136207 13.325962 5.120873 0.9245442 -12.682463 3.8277605 9.798979 4.8136477 5.0021124 5.505826 11.677518 9.277782 -8.334518 -0.9989072 -0.46019757 6.6281867 3.7739224 -9.817377 -8.571999 6.0421643 -4.7267995 0.7806071 -3.7223525 -3.6648552 -9.988068 3.100265 3.3196766 -0.6017117 4.8589716 4.7568955 7.494723 -5.146566 -6.865112 3.627873 -9.439609 -5.3400836 -11.798766 -2.090057 11.6358185 5.241271 -9.5944395 -3.7535615 1.4626985 6.229676 2.3726888 1.550617 -1.2052156 -4.6804667 5.0637283 11.495086 -3.6401818 3.8543706 -0.410712 3.5485969 -10.9134 0.3180676 5.0978703 -0.16510414 -6.78977 3.364127 0.9749107 2.265221 8.998931 6.561848 7.7457047 -7.7735877 3.8079908 3.5066895 8.830173 -1.8950351 1.7569995 2.2459884 0.5095537 -2.197068 6.0936537 7.5502505 3.2636368 6.514865 4.0428147 -1.1098229 4.0099244 6.468314 1.8220958 0.30612952 -4.0087347 -5.43612 5.9507647 3.5091348 -2.2262034 -2.8044045 1.2309273 4.8466167 5.280237 -4.1067915 -4.6351376 1.6957963 -4.5583405 -7.479182 -0.07982999 2.304025 1.5500284 3.2472003 2.8447168 2.4260826 3.4348855 -3.7258167 1.5585008 5.0769196 4.020593 -0.6781549 -1.4324567 -10.2150345 -3.3844414 1.4711885 -4.0327888 2.0187178 -5.9706535 -3.8580313 1.8940432 4.8827157 -3.5874708 -4.665562 4.8176417 3.5917876 -1.803011 2.086793 -2.6435108 6.1613164 5.307209 -2.8836808 3.5374644 2.1537192 -6.64726 1.1877227 -6.3756366 -1.3505644 -5.638087 -5.19826 4.341688 -2.2704742 6.5894923 -3.2131028 -0.06758104 -1.3354356 -1.6133103 11.603297 9.406911 -3.4936347 -4.604503 -0.60394055 -3.4587662 -8.235988 -12.885052 -4.668628 -3.4056265 1.9309412 1.5820013 -6.8170915 -10.195712 -0.5218002 10.452006 5.2067976 5.7229958 -2.1841478 15.169795 -0.3106404 -3.4495819 -13.061117 3.927711 0.80979455 3.4925816 4.9466968	Tixocortol pivalate is the pivalate thioester of tixocortol. It has a role as an anti-allergic agent, a glucocorticoid receptor agonist and an allergen. It is a corticosteroid, a thioester, a pivalate ester and a tertiary alpha-hydroxy ketone. It derives from a tixocortol.
193270	-2.8173513 1.8831117 -0.40631628 -4.0563154 0.06791742 -5.4009266 -2.269134 2.9827104 -0.2768123 0.5131413 3.0158823 -4.7901278 0.55880696 2.7979221 0.6811069 -2.4819124 0.49148637 -0.32639867 -5.6500344 3.2933037 -3.9656231 -2.1435184 -3.6927156 -3.1375792 -1.6547754 -0.14835806 1.2114251 3.0785112 -1.8517959 -5.1928377 1.2029092 -2.0285375 1.9632792 2.1945362 1.3760014 1.9667542 2.2547817 1.6479216 1.4271802 2.1991563 -1.640808 1.0365399 -0.23139781 -0.66984105 -4.63117 0.21849164 1.8336619 0.46531096 0.07609085 2.3120286 3.4747093 -0.45062596 1.7501771 2.9601007 2.4165149 -0.630495 0.42233744 -0.41444322 -2.5582678 -1.8986567 0.0991499 -2.376245 3.1269975 2.7834413 -3.9010034 2.5860689 1.7339022 0.11158526 0.82507694 1.3737178 -0.07727353 1.6088303 -4.0548935 -0.50811493 -2.8218262 0.3929099 -4.1525354 0.43626022 1.7171953 3.636806 -2.59132 -1.4530679 -0.10957067 3.2681768 1.4905005 -1.6180468 2.2307656 1.3723377 3.5361974 -0.8028483 -2.2788787 -0.7405416 0.850494 1.6098944 -0.8311675 1.2672955 0.5275475 0.7241434 -3.1517668 -0.6582828 0.66779435 0.25128457 -3.3236556 -2.2743795 -0.07431109 -1.5417708 -0.3435239 -0.8831443 -1.2509729 3.831573 -1.3825153 -2.9943876 -3.4026096 -1.2418518 2.1753747 -2.2610292 2.3759613 3.9821837 3.3385959 3.848995 1.3041147 -0.37969005 -2.393709 0.88909173 3.3011992 -4.0338407 6.956642 5.7475157 0.68457645 1.6743267 3.769428 2.4973762 -6.232831 4.5661645 5.6924944 1.0413423 -0.49975076 -1.5354798 8.358886 2.8456864 0.20006135 -0.4488845 1.4475856 3.5302353 6.39963 -7.5751505 -0.91869974 3.5057118 -4.961673 0.30094916 2.9586527 -1.209835 -7.0856104 1.0605825 -0.41898045 -0.75670093 4.1346602 2.4753633 4.910585 -2.6652389 -4.834567 0.6863846 -4.4725075 -3.6725078 0.77614737 -5.792464 8.264419 2.9189115 -3.4254477 -0.2755093 -0.34363788 1.5567592 4.652521 0.48073435 0.2222835 -3.1253552 5.959278 4.844986 -3.8965456 -4.1118565 3.406938 -1.6085953 -2.714761 0.5890996 5.0120764 -0.45353758 -3.7268133 2.4453013 -0.027818885 1.5421901 7.5455046 1.8549092 0.93897754 -2.6612444 -0.5800456 -0.25296348 -0.11198464 -0.40952125 0.9320234 -0.6091938 0.22088644 -3.0327895 0.3283198 1.98667 -1.585722 1.4090014 3.666652 0.12365395 3.952899 3.0262806 1.8274447 1.1527712 1.1600267 2.5056014 1.747159 2.972548 -2.9317665 1.064666 0.8260919 0.15981634 1.1748325 -2.2826297 -4.883073 0.23633027 -4.803929 0.9254838 -0.14435798 0.18294543 -2.0229027 0.4035027 -0.9520227 2.4902055 -2.8078063 -1.729229 1.477676 1.6309142 0.76726216 0.44006604 -1.4645729 1.0540526 1.6723233 -1.2403233 -2.5671291 -1.0118456 1.9914293 -2.1351645 1.4499546 -0.09013291 -4.070311 0.07572743 4.0554295 3.8892953 1.9909717 1.151189 -2.9401517 0.6690967 3.3062332 -3.2464545 0.2530416 -1.9748093 0.19459607 -2.9308372 -2.1794066 0.34263876 -1.7912164 0.08584137 0.22832558 2.0277483 2.8185263 -0.47823808 -0.020001963 -0.7902336 2.326443 5.059216 6.0389495 -2.7098613 0.42835343 0.92106247 -3.0565262 -0.33930278 -3.3980684 0.21517593 -1.0503979 3.077474 4.0864997 -2.286232 0.78794223 -0.43516126 1.5639795 -0.5967601 6.21034 -0.7832941 4.141811 -3.852 -1.1475377 -4.05498 -0.70007473 0.58747065 2.6141293 1.1831639	N-acetyl-3-methyl-L-histidine is an N-acetyl-L-amino acid that is N-acetyl-L-histidine carrying a methyl substituent at position 3 on the imidazole ring. It has a role as a human blood serum metabolite. It is a N-acetyl-L-amino acid and a L-histidine derivative. It is a conjugate acid of a N-acetyl-3-methyl-L-histidinate.
46926095	-1.103633 2.2556465 1.9188089 -5.3546147 -5.2491083 -11.859112 3.9366467 6.9760423 -1.7305663 8.549715 -0.060888737 -5.205967 1.9395733 -7.4736223 -1.0244069 -3.4151483 8.450414 -1.6815228 -10.834794 6.1034303 -9.422784 -10.30748 -1.2262287 -15.480907 -4.8143473 4.402743 6.9529443 8.573777 -7.7399635 -9.387684 -5.242045 -2.5921748 4.5053506 12.041488 2.24188 9.870925 1.5111892 11.126777 0.5795587 16.501472 -6.8902464 -0.9814875 0.6949812 -1.0849447 -11.654886 1.9111327 2.9762564 1.1270537 -6.295351 6.637391 6.601863 5.004078 5.3722925 6.438426 8.679857 5.4574366 3.0400336 2.8180954 1.811326 -5.387892 4.2220225 -10.501024 7.444537 7.870505 -4.557252 2.6517217 5.658126 3.2066534 3.3817127 1.3754475 3.6635723 6.5784135 -10.289053 3.7362492 -3.0234005 -2.8833463 -4.411747 0.24604645 3.220748 3.766598 -7.162867 -7.1767955 -1.491775 5.5735416 7.477956 -5.4978714 -1.4840918 10.808299 5.8464956 0.6939217 -1.341693 1.931668 1.4646134 8.515026 -2.0405278 0.9741621 2.72529 -3.067066 -3.3809962 2.3722687 4.6917596 3.895788 -4.8361673 -4.2984405 -3.1280875 -1.6896106 -6.929038 4.946784 2.1326544 10.29442 -5.7250943 -1.2191 -9.261598 -2.9801662 -0.46419436 -1.6563241 -0.061719537 6.516507 1.3197119 6.9231734 3.2855897 0.6018977 -6.426505 -5.9585323 -0.16292381 -6.062226 9.973207 10.93805 -3.995883 9.052148 8.688774 -0.4816575 -9.377323 7.3356085 9.810075 0.51695913 0.071266666 2.350791 21.362942 0.0246225 -6.375481 -1.0233257 2.5260186 11.072036 13.022174 -17.979425 -5.956003 8.440758 -6.309146 3.619072 3.2785332 -7.598206 -7.575375 5.035022 -2.9481401 4.696523 11.195132 7.314684 13.727813 -1.4007674 -14.03725 2.1275322 -6.1440735 -7.273956 -1.5978261 -7.202377 18.156008 9.676411 -8.897134 1.4943632 1.7638229 7.1000414 6.051394 4.623676 1.3001144 -4.3808722 18.537666 13.884612 -11.762303 -8.269324 9.481117 -6.5355353 -10.14609 5.087392 7.561796 5.1438336 -6.7582545 3.0942202 2.788178 5.3359976 12.673547 9.00513 5.5718417 -3.159699 -1.3958595 6.9197764 8.981886 3.7044337 2.5603657 -2.267372 -12.2148695 -4.1055512 5.40148 9.836577 -6.147814 -5.537304 6.684894 2.4134576 4.9376783 6.2821875 4.724268 3.1049933 2.6652892 -3.2492723 8.764735 2.54571 -13.77629 -3.309902 10.77357 0.62314993 -0.31882405 5.849603 -8.328641 8.331475 -14.967539 -3.3546638 -3.9484987 11.467756 -3.5400677 2.0008886 5.177259 5.0708923 -9.193168 -2.8949869 0.032572962 4.4836636 7.9463267 -0.07796621 -6.506699 -1.0840673 3.5060966 2.0232847 -3.452195 0.3730029 3.8351398 -5.926799 0.42404824 -2.4560199 -8.524075 0.28744182 13.866009 6.295192 -1.8139755 5.0667734 -6.467516 -1.6507661 9.752951 -5.918879 -0.61822313 -1.1485808 1.0550297 -7.6878877 -0.9477038 -2.167876 0.93903625 -1.283702 7.1507006 -1.599194 7.9580436 -5.492229 -3.6807737 3.6770926 7.8801384 9.056374 9.738197 0.48448482 -9.220015 -3.4682145 -7.1167727 -3.2247763 -10.460487 2.1765397 -1.6856885 -3.739221 6.92104 -5.7261686 1.5755744 -1.3794882 7.933775 1.2290543 17.526522 -6.7015014 9.407778 -4.7995806 -3.6758971 -12.623937 3.0798297 4.726609 14.737301 5.6742973	Staphyloferrin A is a D-ornithine derivative obtained by formal condensation of the terminal carboxy groups of two citric acid units with the two amino groups of D-ornithine. It has a role as a siderophore and a bacterial metabolite. It is a D-ornithine derivative, a pentacarboxylic acid, a tertiary alcohol and a tricarboxylic acid amide. It derives from a citric acid. It is a conjugate acid of a staphyloferrin A(5-).
10247422	-2.5679622 1.7391388 -3.0285602 -1.9326391 -0.7288917 -7.941831 -6.46414 3.5656168 0.3557791 3.0179653 8.8611355 -9.964963 -0.21790646 14.449044 9.777388 -2.0539253 8.162535 0.4901783 -14.450792 4.0330086 -4.9512587 -9.251578 0.030978382 -3.1415877 2.7535515 0.2625367 -2.2163143 10.313994 -2.7693822 -4.6075115 -0.6095084 -2.4548898 5.0226164 5.2847924 1.739017 4.3957496 0.2676539 2.6594846 1.4001706 -4.4084 -1.0319266 2.1692936 1.4358367 -10.62331 2.2934258 -2.6905057 9.135759 -4.2955008 2.8995953 8.97005 7.566116 -1.6069278 5.711343 5.531305 -2.2229035 4.648839 -8.411783 -4.404749 -3.6695015 -2.2372952 1.2278296 -4.5916324 -3.3638272 1.7344316 -0.6972869 -2.6692517 3.558248 4.7308035 -1.3817147 4.6513553 2.3181477 -3.24615 -2.4891613 0.51590145 -1.4502125 -5.4294 -5.369451 12.267771 8.882853 8.013362 1.9674621 -4.807312 0.18146251 1.514182 2.175706 -2.7343295 0.13006303 -4.5158486 11.009752 -4.5496893 0.09811255 -7.623784 -0.3068535 -2.6068108 3.417482 3.1721044 1.4459517 2.144674 -6.522685 -1.3874807 -1.5419478 -10.091558 -7.906746 -1.8964621 7.204129 3.142638 -0.08473741 -5.4989743 2.6879578 -0.73550355 -7.0348086 -0.99694115 -2.7944632 -0.40783197 9.373944 -3.9942677 1.017012 -3.8168564 4.755391 9.202958 5.303161 0.4362527 -5.4076247 -2.4523385 10.286448 -8.737466 6.1461086 6.0625277 -6.178395 4.26343 2.8351657 1.866873 -8.819632 0.025685713 12.654615 7.967868 -2.7571151 -3.09084 3.824412 10.199795 -3.801339 -3.433419 -1.901298 6.831282 11.064651 -7.1230354 -2.4812894 -0.31397095 -7.3510933 -1.7201 7.7810698 -5.260961 -16.508406 3.1863296 -4.982577 1.8668389 6.2255874 1.7343868 -0.7046819 -8.571836 -1.8902187 1.5540142 -0.7976918 -5.558137 10.038257 -2.6411266 12.168437 5.8278203 -5.2843895 -6.294541 0.1273946 6.2006617 6.381138 -2.5244083 1.5327203 -2.106906 3.9558089 0.7554186 -4.240569 4.677953 4.373228 -1.7183448 -11.245846 -4.983574 4.227142 -1.6678704 -10.245924 6.434456 0.9095873 2.9389186 6.3159943 -1.1252394 -0.09449017 0.48530033 -6.2070165 -2.056121 6.5971417 -1.97593 -2.2940257 -1.6251718 1.5037283 -9.5107 1.7596929 4.0656576 -2.501862 0.40487254 0.37566417 -3.7157326 5.413898 1.4793398 -3.9604983 8.675856 0.2972965 -2.5932913 5.180377 0.51288646 -1.6199076 6.439305 -2.0743177 -4.1025515 3.681741 -11.265285 -6.38452 -3.709846 -5.839883 -2.4865112 8.583758 -3.8546846 4.3126326 -4.9474325 5.9648423 11.255373 4.938214 -3.9506693 -4.267699 -0.7725445 -1.3533732 0.8912556 -1.757689 -7.1483297 0.45544916 -6.8216486 -8.482187 1.0896752 0.18826668 -2.825668 4.3933372 0.35566872 -5.136607 0.13843927 2.0267694 7.8483586 4.527071 1.0944788 -4.013787 0.4375987 4.6787705 -6.0787582 1.6991628 -8.618722 -0.5877973 -5.1805468 -6.912333 6.012901 -9.840932 -0.79864603 -0.8195347 -0.28435326 1.7671158 5.4377136 6.358743 -4.833979 -1.9163685 13.384245 11.060791 -2.8791711 5.776695 8.29113 2.4758184 -2.2188427 -11.809658 -7.0727663 -5.437465 8.96801 6.9825616 -5.2343674 0.114138015 1.3251439 10.0509615 3.8518844 1.3079983 1.1443212 9.399102 -2.1237226 1.7122599 -5.2215185 4.482814 -3.0787754 2.483496 5.2171926	Artochamin C is an extended flavonoid that is 4H,8H-pyrano[2,3-f]chromen-4-one substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy group at position 5 and geminal methyl groups at position 8. It is isolated from the roots of Artocarpus chama and exhibits cytotoxicity against a panel of human tumour cell lines like breast adenocarcinoma, ovarian carcinoma, ileocecal carcinoma and melanoma. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone, an extended flavonoid and a pyranochromane.
86289820	0.5420666 4.0869503 0.19907773 -5.065979 -0.26892847 -9.504898 -0.5677315 3.49722 0.589662 2.8276496 1.6922042 -7.680817 -3.999063 2.7378201 0.030012667 -0.61707085 1.1557404 -1.0765468 -14.689739 5.0612345 -7.3751874 -9.400159 -3.2568107 -8.897724 -5.228691 4.0590634 1.2130787 9.324718 -2.2881913 -5.1793337 1.9648893 -3.4669778 -0.7048222 7.256594 10.838592 4.233939 -4.5054297 10.2940235 -3.3473148 3.84552 -6.146384 -2.1089683 -0.55105716 -1.196841 -7.0173316 -1.180605 -0.85762715 2.9455676 0.60573983 10.940005 5.8841248 -0.02559489 5.960196 1.9622147 6.877324 -2.7574553 1.3173851 3.7036624 -0.7720954 -2.5343447 0.007556021 -8.851667 3.1602006 10.789126 -0.35250083 -0.39650342 2.7007706 1.8411152 1.859952 -4.26606 0.066485524 3.153734 -7.9300528 5.3608546 -1.5409833 -1.9402527 -6.6360126 7.75603 1.6742413 4.358024 -9.585419 -3.245456 -0.83234704 5.3169622 4.047186 -4.933145 4.1882086 2.2282727 10.596829 -3.8653157 -0.7098421 2.1585796 2.1754642 0.5274929 -0.87755996 0.22283368 1.0647768 -0.2869326 2.073107 1.0440898 6.1142945 0.89961964 -6.750377 -3.1989794 0.07264154 4.0428324 -3.555952 1.066921 -0.3003828 7.112508 -6.3635683 1.5675905 -3.5804775 -0.7470051 5.5202694 -4.903553 -1.2438898 5.161991 6.0991774 6.8541427 7.560255 3.4375095 -7.5657873 -1.605794 2.3680122 -13.494737 10.270319 9.285969 -7.0370054 3.588602 6.7691765 -1.9192269 -8.92515 7.3028855 10.221745 -1.0928004 2.7871387 2.1127422 13.30532 3.860434 -6.9657817 -0.3274087 -0.65200627 4.888727 12.08063 -10.421604 -5.4334655 10.769991 -8.43475 1.8799987 4.032917 0.836586 -8.8868 3.4054892 -2.2560668 3.237133 10.268652 9.0597105 12.853538 -3.051631 -12.053782 1.1480602 -5.531734 -4.9758005 2.6454785 -1.3690327 13.291082 8.070979 -6.0166025 2.929004 3.6211982 9.225508 1.6514552 0.48751438 -2.5847435 -1.2965255 12.11492 7.9185824 -8.164479 -8.606411 -0.6871785 0.14545749 -7.2362075 1.8546427 5.383223 2.2045803 -2.1359472 -1.8631059 4.4503655 5.861558 5.480013 9.99231 -0.5049482 -0.68025434 0.19357745 3.126068 2.1299546 4.137053 4.0505056 1.8483238 -3.3101392 0.79528815 4.2991447 7.1587777 3.317687 -3.7743926 0.18450528 -0.8468929 0.94992965 3.242976 1.0234294 -1.6156203 -2.2402408 -5.5624914 -1.7003393 2.3511662 -3.6133018 -1.6151085 5.097857 -3.9829125 -2.655896 2.7099018 -2.6544523 6.0223265 -11.920874 -1.7513113 -7.0323305 3.2505047 -2.9908257 5.4837084 1.7755806 2.234047 -2.4437275 -2.221306 0.86935407 -0.07037369 10.037524 0.48677737 -6.672643 -3.0195303 -2.4952872 -1.0174669 0.803138 -0.99819267 6.3711863 2.096592 -0.024383187 -2.81872 -4.390995 0.031972617 6.562516 1.3037852 -3.0388365 3.9273236 1.6103638 0.8686605 5.4973416 -7.901333 -4.276279 1.3918854 -2.254082 -4.512866 -0.068712234 -1.7346247 3.423773 0.46480942 3.6292634 -3.3662155 7.097327 -2.316512 -2.078142 -2.354956 0.66227114 0.5756024 7.632854 8.5469475 -2.2739549 -5.1898966 3.0267248 -1.3902702 -4.273177 -1.7857516 1.0251131 0.28591383 6.52292 -2.4017227 -2.8604102 -2.072707 7.532302 2.1944149 4.9842386 -2.3461607 10.543012 -4.2301097 -0.0526805 -12.979639 1.0974079 -1.4221616 4.266763 5.0345125	Bhas#22 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#22 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#22 and a (3R,12R)-3,12-dihydroxytridecanoic acid. It is a conjugate acid of a bhas#22(1-).
5283567	4.366026 8.287326 4.292992 -14.975241 3.5206716 -9.388121 -5.7567773 10.270412 -11.665476 6.175236 11.467307 -14.932395 1.9028586 -6.1546865 -2.8741543 -7.2610154 -2.9417174 10.153545 -17.78395 -1.0559529 -10.685549 -7.380611 0.18037438 -24.084398 -4.584676 14.9403925 2.358629 14.48782 -10.642952 -9.740326 3.3545513 -10.0182085 -2.0157545 10.720337 13.132876 11.441561 -9.733892 25.12464 -4.7808967 13.476892 -3.8224332 -18.217815 -1.0784277 -3.2080965 -17.921934 -0.40167242 -5.34866 6.942786 -1.9055344 13.070088 12.793656 7.8223047 11.227904 9.925159 8.691717 -13.4341135 3.6536424 -0.8113526 1.5885153 -6.746008 -3.3692567 -20.160868 3.544044 22.74767 11.446551 1.0273063 -0.8067311 -2.4815297 4.941978 -4.714171 -0.8185624 -3.7203128 -8.16086 10.365781 -4.489103 1.4362814 -2.0571876 10.3778105 2.0956802 2.5342684 -13.733536 -3.1720705 1.5912042 14.005397 4.4108634 -1.1854587 6.1078067 5.194578 22.789038 -10.570106 5.45669 11.599468 9.856091 -2.592706 2.2053025 -1.0795909 1.5980595 0.89675933 8.704778 14.662705 10.317891 8.912993 -9.323752 -1.4774044 -14.726931 9.257613 2.1497004 5.2547007 7.06177 16.29393 -9.900873 9.845014 -14.879166 -4.0452228 2.9893568 -2.8022783 -4.8692856 8.549942 11.360018 18.42624 21.64026 7.8047986 -12.5624485 -0.25173855 8.432448 -26.94045 13.132908 20.417562 1.636137 11.322393 21.089254 -12.1651125 -7.0312996 8.025179 12.757066 -6.2590203 8.1786785 4.3090386 24.93029 -1.8689731 -12.201595 2.4747133 2.9053614 9.965131 20.589228 -28.066147 -9.848018 20.2271 -15.751322 2.0654078 5.86914 -0.9100945 -12.385465 6.3676596 -10.398787 6.0679235 10.013761 19.224943 27.11348 -1.6218263 -17.893848 4.409021 -10.432637 -14.1029 14.889358 3.2732472 11.047693 16.433514 -8.073177 13.664714 6.4906464 17.452335 -3.0752926 0.8604978 -5.559287 -1.0935732 26.10549 10.817385 -23.980183 -25.4058 1.7043384 2.9451303 -9.542015 3.6453292 13.915748 8.979623 -3.4182665 0.14726132 10.555465 17.38635 5.0022526 23.223866 -6.0780354 -1.864482 -0.48571345 3.3366575 1.8974667 12.759973 10.579638 2.621468 -10.679883 -1.9407394 6.4053397 6.1273093 3.8545413 -14.802034 0.98370504 -0.05331579 0.81915474 0.37633714 -7.1484866 -1.4633284 10.437743 -17.066051 0.27773517 -0.8545267 -12.961895 -3.6761773 15.39775 -7.442961 -6.2622 11.576483 -8.759526 8.940224 -32.837006 4.5525427 -10.157583 0.47169542 -12.713347 15.236604 -0.56154126 2.754351 -10.423092 -8.11726 2.0502906 -0.3704929 19.559935 1.2939972 -9.18567 1.6228952 -1.9031352 -7.031348 6.994867 -5.4052296 7.6888165 7.944913 3.6653621 -5.8089867 -8.145462 15.437727 11.551434 -1.2580447 -1.8173804 5.0272493 3.375422 -7.7282906 12.028384 -12.833049 -13.393523 -8.070675 3.482659 -10.824244 -1.8010263 -7.9943914 10.437634 -0.18752788 2.9085672 -11.455807 15.273405 -6.5223927 -9.709025 -7.726534 1.0241691 4.084179 1.5416192 21.305088 -7.757928 -6.7040763 14.015247 -7.791394 -10.097016 -0.53283167 -5.0445433 -2.8775318 17.519392 8.23917 2.0936353 -0.6249509 12.928408 11.36658 15.558063 4.4030194 11.622954 -1.2142152 6.183593 -13.438129 9.639685 -0.40014583 8.167545 8.750924	N-docosanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as docosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d40:1). It derives from a docosanoic acid.
44176418	-0.86343837 3.516505 -0.2947222 -6.4114866 -0.38049853 -7.3789907 1.1153568 4.4401884 -3.574963 1.709357 2.8031652 -6.027909 1.7715172 -4.3532906 -1.2292974 -4.941526 -0.6247378 -0.68671703 -7.0853014 5.525064 -6.496091 -6.099222 -4.3369083 -7.794676 -2.343098 4.3606486 4.5741196 2.8129435 -4.060168 -7.6728344 -1.8868959 -3.1459115 1.909006 7.6106286 2.5460088 5.071847 -1.2857064 6.2268686 1.6330967 8.915366 -3.2008464 -0.7204265 -0.6476718 0.47688928 -9.160497 0.8413046 0.11220731 1.8699249 -4.1096625 4.764941 5.1856318 2.3705578 1.1236167 5.1106195 5.2549057 -0.5242367 3.1418743 1.0240996 0.15079936 -2.849253 -0.40710145 -4.4631505 6.1067767 5.660166 -5.6309056 3.918325 3.4212291 2.0726962 -0.24759936 1.3654039 2.4108505 5.294587 -6.431028 0.36561036 -3.8433664 -0.8389257 -4.2752943 -1.039371 -0.058830783 4.5484023 -6.93136 -4.736321 -2.2743073 5.162795 4.398716 -3.6923254 -1.5053794 4.635387 3.4454362 0.24738628 -1.1025382 1.7432249 -0.18591659 5.6465816 -0.51982754 0.65566266 1.6130136 -3.0290413 -3.13505 1.4449558 2.9475987 3.0846899 -3.7359896 -3.3555155 -1.1210327 -2.5860045 -2.431256 0.51871246 -1.2880031 5.08357 -3.946865 -2.6552196 -5.574431 1.009114 -0.8704307 -1.7172774 1.8958912 3.64342 1.362197 5.6021523 2.035182 -0.48601407 -4.3555374 -1.241993 2.2157981 -5.110254 8.02462 7.307657 -1.5527954 2.296266 8.353293 0.7936498 -4.430324 5.415485 5.8741994 -2.112843 -2.1671526 -0.393784 12.373863 0.2580995 -0.71588546 -0.9292433 2.8655894 6.569046 8.943088 -9.230809 -3.0497394 5.6927633 -5.0909715 1.4338424 2.7370875 -1.0284028 -4.6397386 2.3134887 -1.0313361 0.7083097 6.9738584 4.601203 6.11004 -3.1814544 -9.243703 0.40250826 -3.2281895 -4.62393 1.8295283 -7.3872514 9.884742 4.293671 -4.726781 0.7222314 -2.1536138 2.6242933 2.5177069 0.97994363 -0.16965753 -1.9448509 11.869125 7.051299 -7.544027 -8.920332 5.818668 -2.962072 -5.0917044 3.363724 5.948599 4.6956477 -3.660159 -0.23322615 3.3503468 4.5037384 7.346919 6.502312 1.9516885 -4.5157495 -3.4114652 1.7062047 3.4047587 3.341521 2.775511 -2.666029 -6.015024 -3.052349 2.748991 4.9812727 -1.746304 -2.7304232 4.0084057 2.1209157 3.9473562 3.4779172 1.3752664 2.0732877 1.0778968 -1.6368515 5.1387835 2.3134537 -7.8990655 -0.8903953 4.7909765 1.1152248 -0.008069381 4.8911114 -4.6051035 4.400547 -9.518465 0.9376803 -3.0966318 3.4811873 -6.077322 3.9839149 0.29226837 2.673102 -7.3126397 -4.0248437 2.1269104 2.2333486 4.5264115 0.028305992 -1.5022851 0.046450317 3.8599737 -0.1683217 -1.2843431 -0.82832706 1.3335525 -4.5842786 0.13290475 -2.4715035 -5.088531 2.031049 8.136845 2.8078268 -0.67606044 3.4030616 -3.0385928 0.20935026 7.792443 -4.513652 1.0165483 -1.497853 1.2849193 -6.928436 -1.6770906 -0.68728584 1.7289486 0.6057843 5.575086 2.670957 6.8913856 -4.083097 -3.3164372 1.3709387 5.517068 5.2535753 6.2648864 -0.90828246 -2.1467826 -0.20056963 -2.672635 -2.351244 -4.9602704 0.59059685 0.5776775 1.0339245 6.6154838 -0.9519031 0.4154729 1.5205084 4.6537814 -1.5051342 11.188649 -3.2081826 5.123803 -2.690621 -1.2947196 -6.741063 1.7748706 0.82743937 6.698366 2.899772	S-sulfanylglutathione is a Glu-Cys-Gly tripeptide derivative of glutathione distinguished by an additional sulfhydryl substituent on the S of Cys. It is a tripeptide, a L-cysteine derivative and a S-substituted glutathione. It derives from a glutathione. It is a conjugate acid of a S-sulfanylglutathionate(1-).
122391334	6.0962234 8.156914 2.8568728 -7.2046237 -2.8504667 -10.144501 -4.468519 2.8964548 -8.88117 7.339645 13.193478 -8.165221 5.2985315 3.9626343 2.146449 -5.629461 4.1189594 4.6190343 -14.260436 5.2147474 -5.1908956 -5.5973544 -2.0644438 -10.490561 -6.103332 5.9335012 5.668857 14.807433 -6.6246767 -7.3655214 -3.2289226 -5.9850135 -3.6875958 6.0305123 12.800074 8.229549 -1.0834439 8.137034 -0.01808495 7.004812 0.19088411 -7.4092107 -0.6241994 -1.093199 -7.3002377 3.6995666 -0.6665703 0.1746696 -3.2737007 1.7469789 8.033108 5.3271565 5.129593 5.871908 2.055764 -3.6522243 -1.3456719 1.0902039 1.5364665 -5.0766897 0.98756593 -8.542619 -1.985321 10.379164 3.0628304 -1.0809134 3.1769614 0.5418032 6.727954 -10.621721 6.8495054 0.16863294 -7.2874722 1.958145 -2.764432 1.1157627 -7.6240673 8.388236 1.8605717 5.5466876 -4.9538455 -1.9480976 0.50227785 10.169872 2.1886566 -2.364851 -3.3617685 1.2777892 10.006098 -4.3832803 2.788931 3.2912579 6.6669755 -1.120538 -2.4471216 1.6826073 -0.109701574 -0.09954441 0.39056987 2.4870174 5.008419 0.6968853 -6.342375 -3.5089896 -6.749947 6.1860604 -3.020566 -0.18277013 4.6865864 8.226014 -7.197618 -0.74024576 -11.68275 -4.273469 -0.40762538 1.9004008 -6.8787937 5.3498774 5.9614906 9.3123865 14.752124 -0.30326608 1.8057761 0.28094345 7.8429065 -19.25218 9.648427 12.219462 -4.8419943 7.5311775 9.405963 -5.983471 -4.661547 3.105499 7.438277 -5.809047 1.5680635 0.95926225 13.447201 3.5114374 -4.5109143 1.0728415 4.2579975 5.9880047 10.987726 -15.102023 -4.1809077 8.033788 -4.6031504 -1.257404 -1.1211869 -0.762716 -9.384185 2.208852 0.42714158 1.6646513 0.5116629 9.552189 14.344178 -1.1481028 -12.2354555 7.400254 -0.4738114 -6.019554 8.167097 -0.84042025 4.5136094 10.681991 -4.215618 5.419771 0.2458408 10.646272 -2.3278873 3.8085191 -3.042397 3.0931299 15.164038 5.131558 -6.804459 -7.319867 3.707672 2.090116 -8.427722 -0.6296712 5.97454 3.9211476 -6.38512 -0.9150051 4.3383813 7.2137294 4.7031355 13.334451 2.7021284 -3.565059 2.18026 7.221199 8.334293 3.852557 6.5559096 0.7820589 -0.8293532 2.453267 3.2964823 0.8809459 5.0595174 -4.7759814 1.1196972 -5.2052603 4.0586333 -2.2101192 -2.6332471 2.0381584 4.889608 -8.685305 3.89018 -4.1921544 -1.133059 -6.5874343 7.0125914 -3.5382445 -2.4688687 9.076347 -4.7934465 4.948213 -15.243641 2.9953675 -7.111176 1.3354285 -4.6171865 5.829226 5.63227 3.6415668 -0.48785588 -5.2325554 3.9786382 -2.7551415 8.239837 -5.391072 -8.166251 -8.673979 -2.4829495 -1.0724717 1.1980094 -4.648187 1.228854 5.534011 -2.564257 -0.9208696 -4.2632837 8.556382 7.996546 3.1752274 -1.1746898 1.6047608 3.01618 -4.8107033 9.577705 -1.3682101 -8.337867 -3.9179792 5.262972 -7.639054 -1.6556525 -3.2148318 3.2175157 3.5889962 8.974845 -2.9256568 8.632509 -3.6875527 -5.422924 -1.9100566 1.6843703 3.782156 1.2497135 11.964832 1.1277782 2.0829835 5.494176 -5.111566 -8.242021 5.730712 -6.0769157 1.3495061 9.6489105 5.8368173 0.9820681 -2.0639682 8.475122 6.072229 7.691867 2.9140184 5.4656997 -1.798106 1.3539902 -2.733335 -0.092616946 2.6232338 5.9617534 3.0349913	14(R),15(S)-DiHPETE(1-) is an icosanoid anion that is the conjugate base of 14(R),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a polyunsaturated fatty acid anion and a bis(hydroperoxy)icosatetraenoate. It is a conjugate base of a 14(R),15(S)-DiHPETE.
5773	0.021763474 6.8170476 -4.2463636 -4.1849856 2.1620376 -7.3264894 -6.163824 2.955467 -4.9103575 4.5207767 1.7402714 -3.6027603 0.6909868 6.1589775 0.39091897 -5.553566 1.4685075 1.5212963 -4.1651654 6.2036185 -3.2728841 -5.139204 -6.7312646 -6.270873 -0.30671385 2.4199688 -0.12739736 3.4047837 -2.064064 -9.676109 -2.5241416 -3.624167 2.6304631 4.4050817 1.9392866 4.6756926 1.0078768 1.4063464 -2.2308798 3.7579246 -5.3683453 2.62835 6.467567 3.5752308 -6.2734637 0.119942516 8.927009 -6.4969687 -3.9075928 -5.31273 9.64734 0.0055796355 6.6897135 3.617816 -0.52475727 -1.2257496 -0.9776279 -4.4017696 -3.9008822 -1.2048582 2.8700123 -4.908194 -0.5646176 5.055665 -4.695927 6.101304 -2.3290277 -0.059272576 -5.627547 2.6097798 0.34988004 6.1028905 -7.465911 -5.812207 -5.222419 -3.762822 -10.587649 2.6037104 4.942018 7.908492 1.1507938 -6.5796165 1.509832 3.7834806 -2.8021843 2.2229476 4.707104 2.536365 10.803849 -2.6387632 -8.077292 -4.389539 -0.21023306 6.3629446 -5.1313887 3.9648507 1.4893737 -0.5830411 -6.8467846 0.45765635 2.3728929 -8.10283 -7.60392 -2.7230945 2.5244856 -2.207879 -0.36954963 -5.8604045 -1.0949616 7.1731496 -0.4371162 -3.5414677 -11.075364 -4.785041 6.075273 -2.0522537 7.491181 1.2136765 0.68221545 7.795107 5.2236633 -7.8147936 -5.2895374 0.85763097 9.641464 -11.358075 12.680968 5.2568536 3.699834 4.7153096 7.944628 2.0235503 -10.61514 7.238295 12.518497 1.6390809 0.72519135 -5.128985 5.5861206 5.43904 -2.4820538 3.1263132 2.785086 3.3508654 13.675961 -6.2201405 -2.2415187 8.213839 -6.434728 0.95647436 10.276054 -5.216242 -11.174119 0.22858915 -1.4533101 -4.0020237 5.732819 1.187168 6.1129665 -11.234424 -4.8528113 1.0663698 -12.496562 -1.6757644 1.9253294 -7.7078633 17.003271 4.4499907 -2.9863317 -1.8364573 -0.18683925 -3.0519083 12.71695 2.7255247 2.9564443 -4.291857 7.260964 6.0094624 -5.799746 0.3825598 7.4424295 1.198775 -5.4335804 -6.6570554 3.6517882 -4.1728034 -7.6961226 5.0205154 -3.040814 -1.1207289 17.409702 0.07538451 2.1297746 -2.317059 -6.356066 -2.6737099 2.358277 2.140675 -0.40602082 -2.0998223 -0.22768638 -13.944173 2.2396483 5.682354 1.192672 1.5964817 4.991709 -5.120935 6.8321667 2.6581268 4.5669847 3.8561723 5.007251 5.9164295 4.783163 4.9591675 -6.2635884 0.34710166 0.29597992 -3.5546162 6.2941947 -5.3064995 -5.696654 -3.513617 -10.767669 -2.6430748 4.7857685 -3.0719128 -3.8795404 -2.8576772 3.557551 5.247269 1.0750011 -2.9726174 -0.43909264 -0.4425275 -2.458447 -1.9731238 0.2430369 0.008080296 1.6566852 -9.303433 -6.0670805 -1.7251385 1.2607379 -2.981724 6.073409 0.9326493 -4.0128574 1.2040336 6.34319 10.697476 0.883986 -2.5625365 -3.3424532 2.5589793 7.203665 -3.055104 0.21130408 -10.055708 -1.418957 -5.8925095 -8.953301 0.04264205 -3.3285131 -2.6294038 -1.935331 6.977243 3.930835 4.0014734 -0.35748997 1.5864096 7.371966 11.606468 6.773937 -3.7959356 2.3411973 2.7649636 -6.280133 -3.153995 -4.818844 -3.9670856 -4.183013 4.2767887 3.6348348 -1.8661942 5.9468193 1.4266934 1.1567409 -1.2582458 7.70571 -0.060621276 5.9824715 -0.650824 4.141135 -10.563602 0.39699826 4.638852 4.0111184 4.457337	Cefaloridine is a cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side-groups. A first-generation semisynthetic derivative of cephalosporin C. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen.
86289066	-0.28791973 2.8009555 -0.61828816 -3.379426 -0.69408864 -4.1746545 -0.4035478 2.2429397 -2.028439 1.1461385 1.0472891 -5.719302 -1.0359817 -0.17405161 -0.6990474 -1.184554 -0.67160344 -0.23316896 -5.5544205 1.931391 -3.900451 -4.0433664 -0.60236096 -5.4857473 -1.9257344 1.5672135 1.3592488 4.1848254 -2.396473 -3.4142048 0.3483178 -2.2601407 -1.4020923 3.9190245 3.3623123 3.8978617 -1.8186367 4.775787 -1.9939008 3.6051364 -2.036103 -1.4188566 -0.8603362 -0.9604943 -5.0373216 0.17693315 -0.5331832 1.6853012 -0.101893604 4.6665573 2.8676329 1.9303502 1.9834787 2.151014 1.95688 -1.3531222 2.218381 0.8561257 0.37061718 -2.4977496 -0.14478403 -6.005915 3.3581345 5.5480914 0.30082896 0.42374736 2.3168018 -0.17501569 0.42122632 -0.0013794601 1.0311735 2.2318745 -3.3107836 2.1187255 -1.9747462 -0.20041043 -1.5077775 2.6863053 1.3125957 2.4837284 -3.9463165 -1.2880607 0.108223915 2.8973913 1.9439411 -3.408717 1.7087338 2.0470924 5.883845 -1.1418798 -0.63907427 0.74504095 0.87713516 0.29853582 0.38113576 1.7612227 -0.684385 -0.36289847 -0.2292917 1.5158715 2.541856 0.6961859 -3.2450223 -2.9869466 -1.514642 0.74255854 -2.81127 2.4534779 -0.40773743 3.1324437 -2.7530801 -0.87121356 -4.1967764 -0.5545646 0.47248092 -1.388498 -0.6388598 3.1229484 1.7331353 3.7713108 2.788759 2.174789 -3.4222224 -0.2898367 -0.03665068 -3.6420062 3.9785786 5.7214594 -2.7960486 0.7740134 5.1819053 -1.0515115 -3.3162982 1.4839275 3.0782528 -2.183631 -0.53268045 1.3799152 7.9010677 -0.8791743 -3.441938 -0.5056386 -0.9322928 3.386918 5.0772443 -7.010287 -1.4251162 3.021556 -2.6748238 1.2393993 0.6853604 -1.2958258 -5.3539777 2.4636087 -0.45923018 0.87733686 3.9808288 4.559188 5.1050787 -0.62964106 -4.533835 1.0351641 -1.1301129 -3.7371101 1.701588 -1.0737741 5.129991 2.199433 -1.6805645 2.0896063 0.20019141 4.622111 0.87456024 0.20517123 -1.6156741 -0.39553738 6.2584906 4.027978 -4.770826 -6.5079045 1.1457143 -0.9442958 -3.9042904 1.2137028 3.4746306 2.2622335 -2.3485825 1.1227676 3.1607077 4.284185 2.8131511 5.816463 -0.7980558 -1.0394026 -0.08814621 0.96154433 2.1265416 2.4204032 1.6262006 -0.24230406 -2.4734318 0.3787466 1.4967948 2.630056 0.9605085 -2.5964437 0.80512315 -0.35832983 1.9435271 1.4387687 1.1262537 0.115857765 0.35246754 -2.350492 0.1611375 -0.16572534 -3.1895173 -0.75307596 3.6741283 -1.9872863 -1.4455823 2.5570714 -1.1791929 3.1395764 -7.723268 0.30058306 -2.3839514 2.8903363 -3.0144548 3.3059065 0.9911162 1.7757385 -2.242626 -2.4675093 2.3686142 -1.0189457 3.9874587 0.12551731 -2.7018378 -1.3449295 -0.6999979 0.26656458 1.160891 -0.99796593 4.0302277 0.114833176 -1.3029504 -1.0906557 -2.9111242 0.9546267 4.082148 0.98997945 -0.9793143 2.5213888 -0.82202554 -1.4765601 4.091434 -2.2258961 -1.5040469 0.368086 1.1001695 -3.1709437 0.057703815 -1.0801581 1.577287 1.8796096 2.2116802 -2.1023746 3.3072033 -2.2906291 -0.46929997 -1.2935715 -0.39605647 1.2429701 3.8239646 3.4343383 -1.3139335 -1.7433993 0.8513077 -1.8965626 -3.6350203 0.6625493 0.62193084 0.43399566 4.239592 0.07213979 -0.6925171 0.34753126 3.0885737 0.5680234 3.7778738 0.17212196 4.114217 -3.3644927 -0.9941124 -6.4677434 0.48461416 0.107155986 2.5361154 2.8405385	(3R,8R)-3,8-dihydroxynonanoic acid is an (omega-1)-hydroxy fatty acid that is (8R)-8-hydroxynonanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a medium-chain fatty acid, a 3-hydroxy carboxylic acid and a dihydroxy monocarboxylic acid. It derives from an (8R)-8-hydroxynonanoic acid.
40634	3.0305352 3.1000733 -3.5959628 -1.8523344 -4.5541635 -1.0843794 -0.12885001 1.8802383 2.1982212 0.01703424 4.2697783 -5.1624756 1.0740391 10.469652 3.2484012 -1.2060914 8.689923 -1.3885145 -7.876192 2.9863756 -1.3538327 -6.265655 -1.0856957 -2.158378 -1.47617 -0.39694825 0.101168565 8.803075 -1.9313937 -3.8186069 0.7137687 -1.1107699 3.2993984 6.3099833 4.0657883 4.618883 0.18324038 2.70216 0.5274939 -1.0060717 -1.0297858 1.8553829 3.7078338 -8.061276 -0.04479088 -0.8247871 4.2411084 -2.004673 2.1611047 4.111818 3.4253662 -2.6345327 2.0323586 5.1773148 0.6823685 3.9735422 -2.1629798 -1.3135302 -0.54444104 -0.48534164 1.972012 -3.6164565 -1.8216908 4.622633 -2.825136 -0.7994145 1.5039487 5.0013275 -0.310209 0.18082383 1.6215935 -0.5751656 -3.811306 -3.3406825 0.26772797 -3.4734988 -2.3737183 6.7840447 6.1863813 5.296406 -0.8883806 -3.2720854 0.08372003 3.9805837 1.4322475 -3.2207637 -1.2466125 -3.3427389 5.970807 -2.8820722 -1.204744 -1.8467064 -0.37023604 0.018171486 -0.3521387 4.8847985 1.4545877 2.280529 -3.5245292 -0.5245863 1.1590449 -9.862126 -5.221529 -1.5686779 2.0460966 1.8807598 -1.3366392 -3.4176395 0.6290635 -0.46705583 -2.7383053 2.3606932 -1.0576594 -2.234198 3.5256739 -3.1956248 1.2684845 -1.6162674 2.1336434 5.642348 1.8291693 2.1430779 -2.3443687 -2.7348297 4.963521 -6.259654 6.1614456 0.16255152 -2.6694095 4.403311 1.9468855 1.4047188 -8.230056 0.74671143 7.5929375 2.8580372 -0.26173294 1.3421155 7.0915966 7.349008 -3.180018 -1.7982868 -3.914082 3.8833935 3.886489 -6.0153494 -4.113166 2.9278433 -3.153496 -0.105208926 -0.04588233 -1.7701153 -10.69425 2.279196 -0.11219817 -0.46996382 4.2484612 2.8560061 1.4235989 -5.0237737 -3.58553 1.2116169 -1.8778596 -3.378695 0.017626755 -1.7853644 6.1692452 6.2291923 -2.621146 -2.2773802 -0.9952243 3.0767205 3.2814443 -0.13257235 -1.8152769 -1.1588254 2.1412218 4.0142655 -1.28774 1.5152019 1.4669846 -0.78358656 -5.8277493 -1.0683973 1.5290107 -0.95155764 -6.016273 3.1371558 1.4558622 2.2762988 5.2765512 3.1487274 1.3983028 -2.0787928 -1.1397539 -1.367373 2.4229097 -3.761135 1.0442148 -1.0882566 -0.33538395 -1.2989726 2.547076 4.4920874 -1.9906199 0.7618748 1.7244152 -2.52556 3.9493842 2.7661986 -1.0252643 3.8201392 -0.20233993 -1.9789939 3.5261302 -1.3021016 0.8337158 1.3814857 1.9305241 0.829834 1.5733588 -3.669969 -4.9788933 0.6665158 -4.282503 -2.8937452 4.039583 -1.3289729 1.4279104 -1.9083974 3.709367 5.667722 1.401633 -2.695229 0.72366035 0.85056424 -0.29231057 0.29681846 -0.6640073 -3.5694785 0.24117005 -2.495569 -4.237486 0.431425 -2.1221306 -2.0232027 2.678182 2.069883 -2.8906682 -1.4982921 0.72609895 2.6472735 2.2972355 -0.5048573 -1.3174269 0.96291155 3.7711616 -2.5350735 1.0993172 -4.198594 -1.7165089 -2.4847386 -2.853955 2.0443285 -5.5630856 0.5557068 1.3523264 -0.6788504 0.9016415 1.3629594 1.8103902 -0.31354746 2.1378672 7.235475 3.1551716 -3.830893 1.5844097 4.7993374 -0.7659563 -2.696582 -8.445734 -2.379054 -3.4985306 3.3135679 2.8508577 -4.159065 -1.7248687 1.6517379 4.9340878 0.26742193 3.1806056 -0.41280514 6.241832 -2.0431283 -1.2111814 -6.632582 1.5137429 -0.91654515 0.32168964 2.340793	Trolox is a chromanol that is 6-hydroxychromane which is substituted by a carboxy group at position 2 and by methyl groups at positions 2, 5, 7, and 8. A cell-permeable, water-soluble analogue of vitamin E, it is used as a standard for measuring the antioxidant capacity of complex mixtures. It has a role as an antioxidant and a radical scavenger. It is a chromanol, a member of phenols and a monocarboxylic acid.
10031219	-4.429438 7.406539 -7.6542106 1.3914402 -0.6840232 -12.3026085 -16.075562 0.9095324 -1.1962482 0.21387647 11.505872 -14.311499 -2.1260538 24.721596 10.729753 0.5197003 13.336121 3.7510877 -20.865631 11.431336 -7.053091 -5.582582 -3.280813 -8.364274 -0.04657808 -0.4490359 -6.259262 18.38337 -1.22862 -2.215256 3.966851 -3.9595454 12.65554 6.732608 3.9879608 5.6588945 1.3944356 3.5689893 1.6462145 -6.7847605 -3.538306 3.5892081 -2.0513287 -11.203676 8.510519 -9.213698 16.706663 -12.345705 1.5977391 5.840977 9.4331 -6.3753376 8.00894 8.840734 -3.1089792 3.5460196 -11.003172 -8.034203 -11.568689 -3.4852934 -0.75395155 -1.6715846 -7.589783 6.8317003 -0.6651473 -2.0939727 1.9431298 8.4461565 -0.8796397 4.057015 1.7024189 -0.26931778 -0.01842013 -3.2565968 0.4800107 -6.3015966 -12.046083 23.399185 20.83182 14.696737 1.2239994 -8.334574 0.49874902 4.216432 1.5022963 -5.1024237 0.7550093 -12.899603 23.12804 -8.422651 -2.289018 -9.705076 -3.140174 -2.051546 -1.5800971 8.230482 -1.2943981 0.35603002 -7.3385916 -0.18438111 -1.4025116 -18.598936 -16.509306 -6.4934063 13.63117 4.352521 2.089917 -11.940392 4.2517633 2.4281065 -5.7761803 -2.5839934 -5.394495 -1.1353129 20.473902 -10.105322 -0.0646456 -2.5489745 9.874278 13.069542 6.8418684 1.4121399 -10.052916 -1.0188854 18.632874 -17.247675 13.861076 11.4524355 -7.5907483 8.859249 5.414816 4.5859694 -18.82505 4.18876 21.748234 11.45354 0.33167827 -7.244689 2.811394 18.901447 -6.0417995 -5.914851 -0.7824347 12.489824 10.059472 -6.0410585 -1.9189606 -0.34441686 -12.6508665 1.1063778 9.112684 -5.9335346 -28.293234 3.3552616 -4.988047 1.0655924 13.938674 -1.6264393 -1.2105589 -14.9363165 -7.7209754 1.2142049 -7.3760185 -7.1186466 13.295371 -8.427097 15.309113 8.840774 -4.150724 -11.12125 -5.831358 1.8708138 10.847502 -6.367928 2.6778889 -2.4069495 0.6941402 5.1881847 -6.210738 7.5567694 9.0312 -0.3215664 -12.7470665 -7.585925 10.194813 -7.2520437 -9.942146 6.332314 1.600769 4.2502866 9.487399 -4.798517 1.5058057 -1.0292673 -13.624094 -2.5733845 8.780759 -6.3374834 -3.0477438 -1.5887194 9.118534 -13.504415 5.9314895 6.382807 3.9303496 4.8044305 -1.3392935 -5.5402594 6.4652257 5.5629354 -3.1855721 11.431233 0.8110486 -3.1780715 12.657458 3.9963963 2.5016608 3.6472208 -9.524858 -2.5777214 10.976536 -19.090866 -10.005457 -9.46 -8.698834 -8.417967 13.743031 -8.5801935 5.0897703 -9.778951 6.6242895 12.913356 7.8679967 -2.8129597 -1.5687112 1.885927 -4.9091253 4.1884623 1.5329515 -4.9707794 0.31379938 -19.190575 -13.175428 2.2054284 -0.13987072 -5.4664035 11.023577 3.3792474 -7.7841234 0.986266 5.906188 11.4190035 13.439882 1.664849 -10.112319 -0.19849306 8.484253 -13.814421 3.6296284 -15.181062 -5.9367056 -10.521625 -11.338783 9.106945 -20.005428 -1.2158612 -7.147153 1.0056633 4.5678234 12.4074545 7.2826095 -8.125333 0.501413 19.150965 19.967697 -9.762588 8.0865135 9.2685 -1.736511 -6.499006 -25.085102 -14.812553 -16.68639 15.716383 10.645591 -14.685801 3.8179603 -1.8027456 14.840534 -1.0430129 -0.95392567 1.6702013 17.042362 -4.993723 4.987606 -8.860086 0.9796508 -5.133608 2.8699224 12.306626	Bidebiline C is an isoquinoline alkaloid that is a dimer of 8-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an isoquinoline alkaloid, an aromatic ether, an oxacycle, a biaryl, a member of isoquinolines and a ring assembly. It derives from a (-)-annonaine.
25137912	-0.51258516 3.6765933 -0.78254825 -3.0138214 -2.5514107 -6.322697 -1.5246129 1.8153512 -1.5511211 0.7368048 2.7323475 -5.6297784 -0.023230344 0.047987863 -1.3149943 -1.2571597 -1.3093708 -1.2960336 -7.7107663 2.8504534 -4.0192184 -5.128121 -1.7801286 -3.9385815 -2.4261785 1.1457797 1.6811813 2.4258878 -2.1182249 -4.4998007 0.3581466 -2.6004236 0.16558805 3.0598478 2.7262993 3.2675781 -1.115026 2.7621512 -0.76960003 4.194227 -1.9175164 0.5602087 -1.4575543 -1.2296441 -3.9633703 1.2107804 -0.5284473 1.6570021 -2.2389877 3.739342 3.8913112 0.89107114 0.13916203 2.2658153 2.9565132 0.5613188 1.5774231 1.1639218 -0.4715183 -2.1829107 -0.57046235 -3.9360137 3.997939 4.9498525 -3.4596026 2.1247888 3.5421886 1.5405215 -1.003956 1.5103223 1.8964946 3.9289758 -4.013292 0.17939436 -2.5533423 -0.52164435 -2.8137434 0.42999953 1.0171695 3.5995262 -4.2581716 -2.247513 -0.2870156 2.6474946 2.5661156 -3.973124 0.90127957 2.421753 3.9516945 0.5333496 -1.0626792 -1.4809037 -0.38147488 2.8316827 0.1372083 3.2209544 1.0243744 -0.34444672 -2.8150256 0.22461712 3.2081351 0.39754674 -2.638358 -3.4939265 -0.37157303 -2.469239 -2.9268813 2.3460517 -1.019899 0.82715964 -1.0379255 -2.9519475 -3.6441038 0.07922457 1.208332 -1.1226535 0.18207513 3.1374366 2.1838417 3.3539088 0.46116078 1.2736201 -3.7526572 -0.37756866 0.28113145 -2.1780872 4.722754 5.7241645 -1.686423 -0.16556917 4.413106 1.7976339 -3.847619 2.6699495 4.456714 -1.345588 -1.7247127 0.34572953 7.851888 -0.21989074 -1.6065106 -0.5432025 -0.56554574 3.3218262 5.841097 -7.2953186 -1.570472 2.4447067 -1.4493372 0.6863214 0.3241119 -0.35902232 -5.417264 1.9457443 1.6758724 1.2754858 4.3072658 3.3352172 3.4008799 -1.2173862 -4.2197742 0.77760476 -0.7531922 -3.6329353 0.532976 -2.1128185 6.4807663 1.5917138 -1.6814642 0.80025274 -0.9272673 4.4645796 1.9954746 -0.17874537 -1.9683894 -0.26570898 8.105621 5.7069035 -4.021897 -6.669082 1.0778402 -1.7725337 -5.5399904 1.3118582 3.1046083 1.6034082 -2.1164904 -0.12351336 3.1272728 2.3670251 3.4398365 4.5258393 2.0672204 -3.0358746 0.37938297 1.6462636 2.1744204 1.5560647 0.28178442 -1.5065528 -2.2833965 0.48167646 1.4703144 1.6220425 1.5129654 -0.9683894 1.2116387 0.3611046 3.2746663 1.4805939 3.0076432 -0.46804848 -0.08601221 0.6479726 1.0468423 2.2583637 -3.1129103 -0.31807524 3.544251 -0.7297997 -1.3511525 2.1490533 -1.6395588 2.7649913 -6.318365 0.523351 -2.9604704 2.3743515 -3.6941056 4.026292 0.8827549 3.4146855 -2.8635995 -1.3701338 2.7904327 -0.7253667 1.6008761 -0.64113724 -2.738721 -2.3543484 0.15339318 0.8558856 0.91880065 -0.9268911 2.8561602 -1.3148783 -2.1263344 -1.0149096 -2.4894655 0.9538799 3.6246328 1.9403914 -1.0676638 3.0082455 -1.4402357 -0.44946477 2.5650513 -2.2597547 0.6099044 1.7571323 0.8400783 -3.7827754 -0.38122246 -1.0736961 0.6260806 1.6273009 3.2238278 0.8108214 3.6875606 -3.1059275 0.06716643 -0.6646781 -0.7090022 1.7002137 4.408942 1.7570366 -1.2144144 -1.3981032 -0.46452695 -0.5950843 -3.3243423 0.68733823 0.6217661 1.1942666 4.898161 -1.4776618 -0.5131941 1.6753284 3.363893 0.58508664 5.295481 -1.3918157 3.8661802 -4.424862 -2.0083961 -5.2023373 -0.7192487 0.8102927 3.1762922 2.0778852	2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid is a ketoaldonic acid derivative derivative that is a seven-membered ketoaldonic acid having an amino substituent at the 2-position and the 3- and 7-positions deoxygenated. It is a tautomer of a 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid zwitterion.
10274197	2.5126872 10.88851 2.551969 -6.980502 -1.86909 -10.588051 -5.602102 2.6522655 -3.7445402 6.473863 7.435229 -6.762926 -1.6211915 3.8932214 1.0006809 0.24269412 5.7244515 2.4772353 -16.33136 6.1557035 -5.7583976 -7.8237214 -2.8157792 -10.177247 -6.2993603 6.6273627 3.7308972 12.616317 -2.5337284 -6.1955786 1.4750438 -6.2122107 -3.0707233 7.3245764 15.419717 5.63515 -2.9429538 10.457705 -3.0804536 2.815388 -3.9373522 -5.8640027 1.1580179 -1.4347655 -9.507107 0.22609557 -0.7595568 5.3593416 -1.9164541 10.525735 8.055141 1.7369651 7.9301395 2.750163 5.460807 -4.4252524 0.61381 3.559982 -1.3892792 -4.8573365 0.949815 -10.101858 2.2838907 13.059829 0.68687177 -1.7923594 3.0835412 1.0502257 3.3839087 -7.5799923 1.0646517 3.9167964 -7.3208156 3.3668852 -0.88131446 0.21154578 -7.081394 10.53922 2.9525695 2.2159872 -7.5257797 -2.6739066 1.7029369 7.593925 3.7077785 -3.0886893 3.9001334 1.326446 13.085737 -6.867303 3.2379842 1.5587904 5.3459864 -1.3988395 -1.148867 1.626667 0.56952566 0.8059429 1.2209193 -0.15249695 6.7501755 0.79606485 -8.02276 -3.865826 -1.5238103 4.6712723 -3.6081605 2.8598666 2.2136605 8.664684 -7.66696 -0.7392536 -6.3611827 -3.688222 4.7609305 -3.1658378 -6.625868 7.252743 7.58387 8.0499325 11.079693 2.9280505 -4.7748404 -0.428118 7.2361436 -17.493288 11.060692 13.169935 -7.1416783 8.455482 8.844227 -1.7447724 -8.476889 5.853209 12.852797 -2.1562848 3.6773956 2.0936847 15.037407 5.5858397 -5.1348596 0.45828924 2.315532 6.665529 12.709999 -13.189422 -5.1781034 12.11629 -9.926588 2.1523106 2.7371264 0.7122324 -12.040842 2.6511533 -2.451189 2.1031244 8.129768 11.056505 16.616385 -5.4138255 -14.543798 2.5814936 -3.987029 -6.3308687 4.2293124 -0.5014213 12.031731 8.366065 -7.3143315 5.871241 2.331875 10.304882 0.54200053 0.91343904 -2.8435454 0.6314341 14.374254 8.91242 -8.217668 -6.5243692 -0.575909 1.0006809 -9.949298 2.4124963 6.5997443 1.9014325 -0.930956 -3.6237674 5.7947593 6.547025 5.3322425 13.011396 0.68442565 -1.8893772 1.4882567 6.455911 6.280189 5.165989 4.842243 3.1076238 0.69555545 0.45046532 4.939341 4.375441 5.90347 -3.6465878 -0.17761666 -4.218272 1.879371 1.7750174 0.28959626 1.2330295 2.2166915 -8.385305 -0.06512915 1.7941922 -2.013125 -4.443241 6.763124 -5.7766495 -1.7751936 4.354283 -3.710463 8.193687 -14.697217 -0.22192624 -9.436757 3.1984148 -4.096011 4.9051933 5.8105164 1.2517178 -1.2145271 -3.5419223 2.1546392 -0.9959968 11.931068 -0.7880536 -9.03282 -6.095221 -3.002842 -2.5707283 1.605705 -3.0464969 6.119843 3.4262586 -3.1454718 -1.8471293 -4.413525 5.814496 9.108866 1.8885602 -3.1590128 3.1791716 5.880713 -3.6423056 9.166207 -7.326681 -8.436254 -0.8425442 0.6438784 -6.014677 -1.1151125 -2.9998105 4.2522225 1.0757836 6.5777164 -3.4175076 9.290213 -3.6986194 -3.8104432 -0.66953784 -0.90143144 0.010870069 6.5254927 13.935804 -1.9510279 -5.3225045 5.9016976 -3.6879816 -5.352529 1.8990079 -1.3732395 0.4520483 8.500133 0.37312463 -2.6447787 -4.492547 9.183921 4.915529 4.498182 -1.792942 11.948915 -3.2806277 2.1088214 -10.938196 2.7846916 -1.0623705 4.4632697 4.723499	Prostaglandin F2alpha 2-glyceryl ester is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin F2alpha with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a secondary allylic alcohol, a prostaglandins Falpha and a pentol. It derives from a prostaglandin F2alpha.
70679102	6.10457 10.229996 3.602361 -15.70764 7.2983804 -12.545877 -4.6935277 12.141461 -11.15091 7.1399946 14.747342 -18.446 2.3713381 -0.75812006 -1.812191 -9.852814 -5.32443 9.778768 -23.835812 0.68078864 -13.594215 -11.729555 -3.0459027 -25.227116 -9.964327 17.479368 1.3279871 20.637642 -12.753778 -13.639367 2.3817666 -11.458622 -3.526799 12.641856 17.573362 14.444097 -9.976027 30.516006 -6.5185046 14.150199 -5.295523 -18.90918 -3.9159112 -5.4865623 -23.812836 0.77082944 -1.3055633 4.510097 -1.0779762 10.798835 17.561157 5.5101414 14.757976 9.054492 13.371563 -16.63506 3.6773138 -1.7294297 -1.0943494 -10.485584 -2.7266006 -23.793772 6.597211 26.007988 10.951539 2.8033698 1.2136005 -3.0450053 7.2472124 -7.590531 -1.070076 -0.54739034 -12.362625 12.331835 -3.8394518 3.4638383 -7.936683 11.6277075 3.475928 7.009392 -14.52539 -2.46676 0.27367306 14.456933 3.3387153 -2.4748213 9.656744 6.9834604 27.526888 -10.787194 1.5463845 12.139966 13.221363 -4.495386 -1.7174295 1.632553 5.2954755 0.9227378 10.306129 17.469 12.624824 10.8961525 -8.964588 -1.3314064 -19.195448 8.514404 1.6720302 0.79742414 9.788815 22.042986 -14.474192 7.780798 -20.546963 -3.4833336 6.843443 2.2410922 -4.85358 8.500089 12.243228 20.768406 26.49464 7.6868224 -16.717972 2.1334846 9.086024 -37.730858 20.210352 27.278145 1.5401446 15.307015 25.320549 -15.4117155 -10.103297 8.961765 14.219322 -5.209179 10.640903 5.0590973 30.762922 -1.2032331 -13.848229 3.0843067 2.2544975 11.533584 25.816874 -32.81588 -8.130917 25.394344 -19.722046 1.1380718 8.0908785 -1.5465293 -19.309443 6.874775 -11.63932 7.992429 9.503173 23.75277 31.995655 -2.4094398 -18.882542 8.594903 -14.056082 -17.178577 18.188509 1.0894445 11.898992 20.5821 -9.886932 14.985827 10.175606 23.54617 -2.1210887 2.0782933 -5.946785 -3.6666338 33.578167 12.214232 -25.46185 -29.965265 3.1132958 4.9291077 -11.222777 -1.4291958 16.281094 10.531362 -6.7569237 2.60901 10.189866 19.869589 9.588934 29.316694 -6.161793 -4.9396853 -0.75196743 2.0630813 1.4646165 14.602356 9.9473715 3.179265 -14.588853 -2.7975137 7.434288 7.1092086 6.865967 -13.446327 1.9174476 -0.813504 3.8251636 2.0586646 -8.170822 -3.7170055 7.7032075 -17.918442 -3.1547203 0.65751755 -12.764226 0.5080247 20.144533 -7.2250466 -7.458523 11.674647 -10.530383 7.0762672 -36.792686 1.1835501 -12.189571 -0.11938975 -11.969594 16.87352 2.127261 6.6218147 -12.432548 -10.8000145 5.3553367 -1.1729611 22.9251 -0.36023146 -10.865952 0.945559 -2.618817 -4.842512 8.660331 -8.464433 10.368077 8.256898 2.5261178 -5.194139 -7.3660784 15.620813 10.847913 1.8868674 0.9664224 5.7160916 2.2002666 -6.301225 12.1387825 -14.580947 -14.407172 -9.119769 6.2806377 -11.593705 -2.4774776 -10.162263 16.1582 0.3890136 3.7508252 -12.670668 16.360743 -7.787338 -11.433885 -7.373416 4.2596493 3.5028098 6.049938 23.77812 -6.389041 -9.114382 14.471648 -9.657103 -8.848594 -2.8628337 -8.808543 -2.0168767 19.797922 7.748763 3.598609 -1.1893394 13.162533 10.393853 19.58228 7.102011 12.986463 -4.944763 8.477226 -16.209219 4.980467 4.284308 9.392118 11.084545	N-pentacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
21146529	0.5305966 9.229666 -0.5784308 -3.209918 2.2572417 -7.418983 -5.927198 6.6094785 2.4302442 4.1369147 6.441556 -10.037993 -2.0232449 9.012591 2.5477984 -0.69638443 -0.32410148 -0.26628703 -13.151489 4.044999 -8.2277 -1.9323341 -9.024424 -3.242073 -5.359759 0.7831457 -3.4419863 6.9444876 0.013589829 -6.0535975 2.7277613 1.1995128 1.5513219 2.7801073 7.2841196 1.2507651 1.8629448 5.2038465 1.2169652 -2.9480877 -4.293482 -0.9955789 -3.025907 -3.5843453 -6.7547755 -0.009048685 4.386202 -1.6827197 1.1940904 1.7630215 6.618232 -2.077052 3.4485261 3.893117 3.1170952 -3.1130557 1.6358562 -3.6744573 -4.259613 -5.675136 -1.9649117 -4.3283663 4.50006 5.132645 -3.218863 0.3355754 0.53535056 0.7353979 0.63684475 4.21773 -0.30456045 0.67431283 -7.172494 0.33332634 -2.422398 2.346394 -4.175141 6.064392 4.186843 4.5773144 -0.98965335 -2.1556883 1.4512094 3.9047122 -2.3742113 -0.43036816 5.9179926 2.494709 7.8747745 -5.8822427 -3.2206955 -4.670062 2.1094465 -2.2213626 -2.6559908 2.0899038 2.5978725 -1.3979057 0.9659942 0.40581393 2.0732234 0.46997792 -5.5330205 -0.38947424 -0.18866074 -2.6854007 3.2172098 1.0085167 1.1330184 6.149663 -5.5627036 -2.7915285 -3.9170513 -2.3798795 7.409124 -0.90854466 1.2072347 1.5399146 5.7908072 4.8702774 6.9014163 -1.3976563 -12.605934 1.8342723 3.5264716 -4.5029135 12.558499 5.423278 -0.92216563 4.2550135 4.5054507 1.3383911 -7.7714186 5.933556 10.652922 0.89493114 2.6063745 -0.88533497 9.655308 5.499377 0.9327488 -0.79333216 0.94425285 4.7543144 7.5762506 -7.5079827 -2.9740293 10.031529 -9.31493 1.1554037 7.7971153 -0.72768986 -12.154969 0.6818299 -2.649471 1.2264869 8.318804 6.8374643 5.90539 -4.5743923 -0.23035806 -1.1751164 -10.187559 -4.422666 1.4192249 -7.882951 12.896238 3.4029784 -0.44104266 0.060084388 1.5301654 -1.968096 7.374158 -3.8507304 2.478381 -2.8117461 4.3091397 -2.0111911 1.4749963 0.063573696 0.2107044 -1.8740296 0.8619324 -3.8673358 8.639137 0.06349684 -0.66119766 1.5105864 -0.41337222 -2.611965 9.863014 2.8627472 -0.85582185 -3.2122393 -3.7148843 -0.4058145 -2.459591 -3.5049849 -1.2200836 -1.9625261 0.81034184 -3.3191984 4.841805 5.078407 2.2066941 2.923361 1.6819289 -4.3839345 6.611551 4.8500266 0.6985669 3.8941882 1.9392087 7.5809927 0.08129508 4.66809 1.7170988 6.8814526 2.0078244 -0.8963765 -0.42842636 -13.042027 -4.3232436 1.7104411 -6.702894 -3.2799482 1.0743427 -4.1423635 0.8696152 -4.417116 -0.010180846 6.3410006 -1.916444 -0.48565295 0.5041614 1.0660095 5.3985724 -0.21638122 0.78802556 -0.8549045 1.4147209 -4.0908823 -3.5908983 -0.38848 4.5148835 -0.64958835 0.12909743 -1.8363302 -1.5653398 -3.0460837 4.7790604 2.3382745 5.693103 0.23268281 -0.7060111 2.4756134 -0.8273063 -8.050659 -1.0668867 -1.9445164 -0.88297427 -1.4148092 -0.34231687 3.707347 1.6524277 -0.22330797 0.36952764 -0.22205886 -1.0920181 1.1225299 0.67647797 2.671667 3.4171076 -1.1113737 11.758017 -0.20188719 3.3886058 -4.3533163 -2.581332 0.5152346 1.8412225 -4.5099406 -1.8318862 0.8193128 3.1948187 -4.783009 0.72139937 -3.8516822 -0.92472637 -4.004149 3.7424417 -0.6378193 3.8985553 -6.9131246 0.23724014 -5.5678177 -2.5678341 3.652587 0.21795043 0.29481322	Tenofovir hydrate is a hydrate that is the monohydrate form of anhydrous tenovir. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It contains a tenofovir (anhydrous).
92759	8.615057 5.3760176 -1.4528247 -1.7216239 -2.5269608 -0.33249354 -8.208321 0.7746143 -3.0718086 3.5087383 3.1349108 -2.742042 -2.7554212 6.651867 -2.1212924 3.5306857 8.391281 1.8972721 -0.8703716 5.3109083 -3.5823655 3.0035062 -8.0888 -3.4090805 -4.403401 0.051628992 0.8761771 10.290283 -1.121391 0.008193724 2.7458873 1.5638621 -0.6830538 4.482834 7.4810224 -4.7861547 1.8795183 1.9909337 -2.2704887 -3.0337014 -5.8494554 0.7023701 7.927981 2.8407888 0.34428352 -0.8279196 2.5287995 -3.813536 -1.7950864 0.2469486 3.7044744 -2.9252462 -0.14702147 -3.794404 -1.497596 2.7068918 -0.46171713 3.377133 -3.705794 -0.10798711 5.381767 -3.8814607 -3.0761716 7.940256 -0.13506538 -0.9366639 -2.4891243 1.9268 2.0941012 -2.8182914 -3.7363036 2.4501052 0.39473298 -1.5979855 2.662431 -2.1876605 0.42209777 10.364227 4.183806 3.550221 -6.167973 -3.2203853 0.46529695 7.779057 3.3016152 -8.680941 3.805666 -3.7407591 11.89447 -7.0481954 1.341372 -1.9154022 -3.2948682 1.9020541 -6.0374737 6.6119514 -6.9088697 -1.7537494 -2.8888774 -0.013486862 0.9289329 -6.4867487 -6.2633457 -0.9675774 5.888081 2.7907717 -4.121567 -4.103711 -6.259127 5.843979 -0.36260217 -0.044905648 4.6484575 1.6435074 10.228937 -7.1888337 -1.4977214 2.0619936 7.2567987 2.9049869 -1.5978692 1.3660543 -3.5993078 0.6520364 4.5550513 -6.846867 7.5659604 3.0481174 -0.0074669123 4.9956317 1.2814837 1.8282957 -10.775503 6.861343 7.3712006 0.994237 5.3225584 2.2986586 1.0825301 3.935795 0.33487636 -0.09764758 2.5203886 3.1047125 0.84954906 1.9724143 -4.9284687 9.4657345 -0.41293854 3.5068057 -1.6840378 2.0644133 -0.8035368 -1.0599266 0.017409004 -0.9780335 2.590201 2.2157717 4.064423 -1.5993912 -7.5028176 -2.4663482 -8.722349 -2.722359 -7.819769 -6.569594 8.832674 4.234125 -1.9084668 -3.046169 -5.371369 -0.70991814 3.6660507 -1.2701932 -0.9011408 0.5615946 -4.08408 5.4467497 -3.45989 2.8501756 2.0592954 1.9350784 -2.9615283 2.0850248 3.684864 -2.968888 3.0021393 -1.5483148 -1.8224801 4.171836 6.113188 1.6611689 3.7400968 -2.540407 -3.2319438 3.8249347 0.12557428 -1.9402807 1.4679205 5.2807503 7.6263437 1.0871648 1.6840923 2.138545 5.4320655 4.7826147 2.5995705 -0.4643072 -2.1323116 6.9640527 3.7747812 -3.6971593 -1.8401881 0.85755557 2.9233236 1.3405497 2.467584 -8.297549 -4.6026525 0.94759715 6.5623393 -5.6691127 -0.6100839 -6.3925858 -0.9677591 -4.6191373 -4.5854006 -3.601223 -1.6098619 3.4560313 -2.8373337 -4.586004 4.056369 2.553055 2.2299545 4.279905 0.5768459 2.8414462 0.041942373 -3.0744524 -2.9115136 -7.1031747 -5.575176 0.9629569 -5.741723 -0.6214496 0.86116076 3.296982 -4.3442926 -2.3495913 6.037603 2.856979 5.050714 0.595488 -1.3712481 5.4666696 3.6682212 -6.754024 -1.2365723 -3.119154 -5.599563 3.2105222 -3.8667367 -0.5116763 -6.7152276 -3.789195 -2.8617406 -3.7700415 5.378547 5.2147555 -1.2332156 -1.3533633 -2.5031903 2.86488 7.5841594 -4.831142 -4.0377307 -6.284271 -7.4673185 -5.7839994 -6.4336424 -3.800978 -4.2811847 -0.009250522 -0.827881 -6.3650146 -4.4751525 -3.5249846 1.8639452 0.8657132 -0.5805897 -2.3708146 8.073965 -1.0405085 -0.07409115 -7.291979 1.1335478 -3.2835736 -1.9231997 4.6493163	Genisteine is a quinolizidine alkaloid that is sparteine in which the hydrogen atom at position 6 is in the beta-configuration. It has a role as a plant metabolite.
11966113	6.6760926 22.40922 4.64112 -8.667428 7.1551824 -25.51236 -4.2380133 16.201185 2.4294465 15.158331 17.685684 -16.46398 0.14574862 8.654832 5.888213 -9.766368 8.216361 2.279584 -36.787193 14.272595 -20.28964 -18.010994 -18.388945 -20.314817 -17.651129 10.239091 4.3925614 21.442812 -8.999958 -15.966933 0.45814976 -2.1429996 3.017979 18.026155 23.128502 10.027917 2.2400131 23.819784 -0.2532923 5.6660843 -12.537765 -2.904241 -5.549699 -8.697324 -23.127903 0.31723464 6.3679585 1.6684482 -2.8401806 12.50365 22.906187 1.3949239 14.806572 13.49538 19.641853 -8.129838 2.2048 -0.89165753 -7.8677826 -14.804499 4.012756 -16.344543 11.110069 21.824715 -2.41085 -1.0436815 5.63721 1.4515362 7.1704464 1.5922904 1.1759748 6.645971 -22.069973 10.971307 -0.8334749 3.4189813 -18.06279 12.220917 6.592589 6.413062 -10.259256 -9.122126 -0.23503543 12.645711 2.7715507 -2.2397392 12.83355 6.5824122 21.056833 -13.885482 -3.0686188 0.9021059 11.1339245 2.7070315 -6.2034225 -1.2942938 14.5068 -2.0043855 8.084516 6.106244 12.221053 10.257674 -14.025734 -1.56183 -4.7273545 0.46030557 2.1749985 0.62910885 9.459367 25.327717 -19.50212 -1.8353407 -16.087317 -4.247458 13.439292 -2.6258667 -4.645085 4.3033113 15.468272 17.428478 22.29735 -0.031986155 -26.074617 -0.04129071 14.102512 -28.759655 31.54223 19.84347 -4.4835043 24.248932 17.73251 -2.8341799 -19.253418 20.493732 29.836735 -1.3108726 10.218361 1.4815854 32.208263 16.960087 -4.0271053 -4.8412437 5.509617 18.558535 31.229492 -29.126919 -9.256838 30.420366 -28.112322 3.9835453 16.66328 -0.53319025 -27.406822 5.771581 -9.973002 7.0802946 21.20279 25.114288 30.424194 -12.92846 -18.52475 2.8762443 -24.429813 -12.338993 12.469822 -9.944619 31.33991 16.38786 -17.153852 0.71166277 8.063277 15.106134 11.842048 -5.325967 0.6873224 -6.283397 29.905956 10.836637 -6.887034 -7.91103 1.8542751 -1.4578505 -8.28929 -1.5346384 18.939732 3.5144663 -3.2101433 -4.627693 4.862092 2.155637 15.966937 16.722818 2.5727437 -5.5358515 -4.330197 9.202396 3.9425988 -0.7116059 0.09902844 -0.7709146 -9.605041 -10.192118 13.709233 16.53578 3.828353 -0.4338705 2.6352997 -4.7432942 12.240365 12.2743435 2.4693701 5.3823485 3.657372 -1.2381088 2.2602768 11.086073 -7.715553 6.746175 16.043081 -3.3035002 -5.2461696 -5.3568 -10.585018 10.30764 -24.295752 -8.540513 -8.861755 1.4932703 -1.2901596 1.185771 0.5059192 12.767989 -8.723006 -7.573673 -0.25203842 2.546188 22.544256 -4.25123 -5.9569283 -6.042503 4.6028376 -1.2686023 -0.08612028 -6.214505 12.229826 -0.08220064 1.892293 -9.882291 -5.635472 3.499672 17.386942 7.6755137 4.394736 1.8773736 -0.96485734 6.240739 7.8931403 -22.769289 -9.558413 -5.5172606 -2.227349 -11.780147 -6.246846 -4.404546 8.189936 -3.8608236 10.017305 -0.19047354 12.52228 -7.846193 -3.0614274 3.95759 13.025829 -1.5063256 20.809397 11.781483 -5.0229983 -13.7073 3.8962908 -0.33321422 -1.2921621 -5.0394773 -8.962837 0.41467834 15.883776 -7.1033473 0.42633033 -7.5374556 12.394615 -1.7253281 16.82023 -3.4003208 17.037943 -5.7870317 4.4354095 -18.924034 0.27148634 8.553395 7.881642 8.96207	Trans-tetradec-11-enoyl-CoA is a Delta(11)-acyl-CoA having trans-tetradec-11-enoyl as the S-acyl group. It is a Delta(11)-fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a trans-11-tetradecenoic acid. It is a conjugate acid of a trans-tetradec-11-enoyl-CoA(4-).
14502754	12.457652 4.462137 4.836215 -12.44849 -12.191447 -10.4039135 -11.197039 5.2651567 -12.975391 20.101345 24.509565 -8.427579 16.918016 8.055169 8.856373 -13.47289 20.886765 1.135513 -22.571575 0.39553764 -1.5295537 -10.792953 -3.7276177 -19.466766 -16.398365 -0.306298 17.22136 33.222088 -9.988581 -14.343222 -4.55542 2.5564559 -1.8962083 8.273459 23.818989 10.471663 8.945738 1.9671903 3.9618855 6.5541263 9.176015 -4.121174 1.9175336 -8.291374 -4.3800597 9.190883 0.26332462 -2.5440025 -1.9838156 -2.1098137 13.5565815 3.4865794 5.579445 7.0801196 2.2540598 2.935172 -6.8574343 1.4151111 4.174744 -10.345081 12.11682 -7.575712 0.2757163 17.370626 -2.0272431 3.316438 7.0070825 0.5730722 13.15625 -11.749473 12.916086 2.7864277 -23.255142 3.8978484 -6.441595 -1.102864 -17.464437 10.410724 9.435323 5.5336657 -8.0944805 4.076229 -0.040769666 18.803022 2.3889623 -3.2198782 -6.4932804 -6.193838 14.163544 -3.1849577 2.0202372 2.1751018 13.491473 5.5323377 -2.2250028 2.5953012 3.562365 0.9632623 -1.0740975 3.8051245 9.696221 -2.19218 -5.921076 -2.5119271 -6.3835073 10.2999735 -6.1927247 3.2913947 10.441525 10.289436 -6.409298 2.7519703 -24.105701 -16.30125 -4.230289 -6.2047157 -10.631743 13.40161 8.4871435 19.876804 14.820216 -3.258344 18.942442 2.541541 6.300115 -24.944546 14.251805 13.455404 -3.6402738 16.800255 6.3201404 -7.5998864 -16.522045 8.775297 9.826809 -7.37358 -2.3543382 1.0117464 26.021454 12.749383 -9.205598 0.20473197 5.6612167 11.77208 14.256137 -38.926567 -12.122982 10.518095 -12.348836 -3.6558547 -10.382475 -5.0946646 -18.110725 14.482183 9.139162 -8.685692 -6.892441 16.21351 24.267126 -7.0892515 -14.646451 14.492864 0.62745005 -12.69902 5.9962044 6.1689672 5.3182354 23.9987 -10.488466 -0.56779087 2.9448175 25.5846 -5.0649843 11.138432 -7.594981 -1.7989386 19.357386 12.85438 -8.36663 -4.465905 9.423776 -4.5863533 -15.988441 -3.0733423 3.9885306 2.0795794 -14.982077 2.649149 -4.5197887 2.0895085 6.770006 15.776204 9.212958 -7.3674116 16.085392 15.068792 16.434385 -7.8926854 11.153429 10.203884 5.885809 3.8062086 2.070704 3.3955603 -7.863461 -6.469118 4.4264903 -11.802774 10.419854 -7.46659 -1.567807 8.602679 9.244289 -7.4337907 9.3636675 -2.9467852 2.5894525 -7.001389 9.097133 2.3414388 3.254879 13.315049 -11.607269 2.9334333 -17.238853 8.838352 -7.02816 5.243306 3.5235634 10.673251 2.5069253 9.0096855 0.42759836 -7.7239075 1.6952817 -5.6751776 -1.2274158 -11.78611 -9.773247 -18.783396 -6.32116 5.0083585 2.164442 -10.177736 -1.882436 15.498528 -5.8278008 1.1823578 -9.631731 11.425995 5.4690094 8.9916525 3.8264513 4.072242 -1.8164434 -8.423632 8.387531 -2.3240104 -7.4302516 -5.633845 0.8626342 -7.8113365 -9.8894615 -5.750565 -3.3703465 11.193264 16.43182 3.0589466 11.157536 -3.7492685 -7.6124706 -8.668465 4.9452615 7.024082 -5.3020773 9.280175 -5.9791126 12.794654 5.271217 -1.687533 -22.347172 19.789999 -13.752789 -2.063467 5.5996256 3.3414526 -3.38371 -0.65444744 13.469496 16.461084 13.5290365 8.376929 5.5041018 1.3808204 -5.7688136 -9.216892 -0.4754749 12.8495035 9.434694 4.111755	1,1'-dihydroxy-1,1',2,2'-tetrahydrolycopene is a carotenol having the structure of 1,1',2,2'-tetrahydro-psi,psi-carotene with hydroxy functions at the 1 and 1' positions. It is a carotenol, a tertiary alcohol and a diol.
91666387	8.920996 20.826443 5.258621 -12.489086 5.1462517 -23.184595 -8.652369 15.943944 -2.9330902 12.357835 18.691631 -19.123455 0.8578445 3.0742514 -0.6749284 -11.701884 3.2489047 11.633431 -32.75001 5.7027946 -14.302547 -12.098551 -6.7934055 -24.401718 -13.426568 13.963109 -1.1454295 23.652357 -13.098395 -17.604193 0.72057486 -9.3049345 -2.1492882 15.340247 25.830643 11.446499 -6.0550666 28.5987 -2.6528013 9.018059 -8.853106 -11.355659 -3.4356303 -9.549984 -24.969051 1.609158 -0.093574025 7.056477 -3.9753253 13.4304285 24.144932 5.588576 16.724068 13.031781 16.388548 -16.331924 -1.4250598 -4.744585 -6.536889 -9.909822 1.0544851 -22.825258 3.5008311 26.559635 6.6563435 2.0322576 3.4049826 -1.019394 12.679539 -7.3356733 2.8361068 1.2409146 -18.413733 13.409302 -5.1388707 2.3032165 -14.149448 19.335129 6.456747 6.5175757 -13.99163 -8.883018 0.2076665 14.156682 2.25563 -0.5620303 13.618582 11.001804 28.320366 -17.668686 3.0962493 7.4655724 14.726536 -2.5026622 -5.6110344 -2.4922152 12.020867 -2.0399249 12.687053 10.86438 13.462801 9.989817 -18.053188 -2.217089 -14.911077 7.820365 6.606696 -2.1097674 9.628507 24.477001 -15.152538 5.86951 -19.658741 -5.1679945 12.733177 0.78088766 -7.434871 6.0221677 19.995554 20.728165 31.529356 2.8760319 -20.746077 -1.7543256 15.833771 -40.689186 28.20018 30.313307 -1.0191848 24.48646 23.71769 -10.400824 -16.47648 16.008583 29.185873 -3.5236943 14.245242 6.09857 33.036385 10.792245 -10.570221 -0.90847516 1.52431 12.500103 34.39479 -33.072598 -9.643215 33.78042 -25.560352 3.0400133 13.270508 1.3141232 -26.772028 3.05774 -9.205958 11.413807 19.572819 28.193539 37.346603 -8.779427 -26.572723 5.02392 -20.643246 -16.43915 18.120737 -5.337754 27.463303 22.129272 -17.93665 12.510861 14.0573 19.296183 4.1146593 -0.96409035 -4.7710137 -3.3695369 34.809105 11.543718 -15.4202585 -18.568323 -1.1231178 4.411536 -12.881917 -0.9476944 16.129877 6.3256426 -2.964059 -2.2037072 11.158997 11.454733 10.422364 27.962381 -1.3525403 -1.0991338 -3.9426105 6.842846 6.651184 9.094103 5.163082 3.5392923 -16.143375 -6.43491 10.667806 14.301541 9.699491 -8.785208 2.1842344 -3.727509 7.2659445 7.921493 -8.181339 0.05446934 7.4728775 -13.718636 -2.0063787 1.9210503 -8.776154 -0.99135894 23.202093 -9.06158 -8.778419 3.5670898 -14.30217 11.782692 -38.638737 -1.2843913 -14.492495 -2.9034517 -9.118483 9.615467 5.0326247 10.407631 -7.6062126 -9.755065 0.66186976 1.0075355 30.95026 -3.4288282 -12.45148 -5.2703757 -0.019509628 -8.18853 2.5721517 -7.915856 9.932679 5.657836 4.9214034 -6.448638 -6.86942 15.677182 16.33582 2.1470153 -0.14775497 3.6550002 6.627128 2.0070338 12.092317 -23.397713 -16.338415 -8.665652 3.0530312 -11.993301 -2.302187 -7.4623566 14.003153 -3.637148 3.2146547 -8.034211 16.216478 -7.040828 -9.283354 -2.5007546 8.305375 1.3399905 13.600187 29.94435 -3.493802 -15.655216 15.23932 -3.8245914 -5.2380805 -6.1899686 -11.199546 -3.4541564 20.987093 3.187911 2.8618958 -12.4244 15.014371 10.005417 17.798588 2.7135649 20.787916 -5.5298915 11.851347 -17.13246 4.9418435 1.5923228 7.5267086 13.435831	CDP-1,2-dioleoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-dioleoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1,2-dioleoyl-sn-glycerol.
91850660	-10.064222 37.100292 21.659407 -1.1939127 4.7626615 -96.98325 10.298953 -1.869096 59.902832 19.330128 -4.0177946 -25.034714 -47.566944 35.610348 26.062464 -14.820973 25.443346 -40.166946 -117.2723 55.647278 -27.265587 -69.47115 -53.426678 -24.198183 -46.399204 12.1255245 10.597558 28.79555 7.938788 -26.981867 10.402887 -7.2938857 15.2840805 41.968544 84.085495 -2.2102132 -24.134178 49.43825 10.848456 -0.915979 -55.785034 17.682884 -10.477424 6.277253 -13.7801485 1.5586395 -4.905318 33.73658 -4.7144065 101.340485 33.75866 -15.069608 47.58879 5.341004 73.41162 1.5692642 -19.431587 44.99598 -18.913446 -9.9252825 19.370289 -36.277874 1.9482636 27.25978 -27.60509 -2.9971402 18.82021 19.89423 -4.685664 -38.586872 3.0203881 22.761515 -44.019222 23.52406 2.5236511 -31.09371 -80.06051 56.838223 -7.3241687 11.239845 -41.168667 -34.561157 -24.266443 12.440527 25.197252 -8.3681755 45.215088 13.899831 36.74617 -18.489834 -4.4941444 -3.2372992 -2.262993 12.889386 -6.8332334 -26.921139 41.021065 15.32721 0.8301578 -17.432728 45.483944 -2.8412569 -66.01761 -1.8063405 44.72561 22.24941 -1.880383 7.9427223 9.303273 21.28794 -33.3464 31.607882 22.43225 -11.302417 71.333206 -45.433952 -23.080013 22.62127 51.130226 38.12246 47.56899 16.46203 -58.47454 -17.338621 29.402584 -96.48344 75.606 37.367294 -60.14216 37.959675 -1.3347186 17.70197 -55.28875 76.8386 104.05027 24.100487 27.7453 -16.135014 69.77575 65.39403 -41.772236 0.8966103 19.813599 19.3312 107.62995 -33.95774 -38.377716 77.360954 -60.885036 12.632751 46.162518 20.519976 -44.83319 16.970268 -2.242012 32.314075 88.09804 49.149647 93.88216 -20.11091 -86.96889 5.2620425 -40.576126 -1.9673405 29.220509 -12.124146 137.51328 34.949963 -49.295464 -0.6852081 38.375393 52.76797 39.635223 -14.65286 -15.143276 5.261279 60.22078 57.14991 -13.6665745 -7.1550794 -53.296467 12.373132 -47.468525 -0.15360141 6.3862247 -18.691668 18.02882 -41.810707 15.705881 -6.597554 30.745813 25.850618 10.427753 33.913467 3.8333166 37.454536 6.8773985 4.2462654 9.503524 11.315505 5.837945 -6.6176567 26.935747 64.446396 27.787584 -5.7075853 -14.887438 2.6909347 -3.505565 40.765034 10.341472 -13.002028 -39.55338 -20.75916 -26.66079 40.057514 -10.203883 1.8669623 24.185083 -32.26693 -12.566679 -8.089861 -0.3651812 45.57211 -18.701029 -48.403755 -47.932667 12.996444 25.104368 21.62451 1.8674209 12.400873 16.164154 8.648867 -12.413904 6.2032986 56.473976 -3.4873562 -66.98459 -29.69819 -17.391855 -9.685421 -2.6408439 -10.053204 42.081734 12.983268 6.597129 -35.94047 -11.362459 -9.612819 15.072083 15.794033 -31.828983 26.533752 34.351494 42.828903 -1.4461979 -72.99701 -33.73422 18.34198 -36.48363 -30.94866 14.401373 -4.9969387 10.786282 -22.354843 35.279022 24.913635 45.783096 -8.799906 4.8276663 4.8944764 4.5794034 2.6460662 75.49758 70.68549 -5.973889 -34.03083 35.506012 30.749407 6.4586368 -17.247202 8.222268 -0.16925319 48.15534 -43.126877 -29.216373 -21.70507 58.746277 16.8216 20.217175 -26.605343 84.11307 -5.5575266 23.900675 -68.39897 -11.639052 -19.314293 39.77618 18.446264	Alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc is a polysaccharide that is alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4) in which the mannopyranosyl group attached by a (1->4)-linkage to the 2-acetamidoglucopyranosyl group is substituted at position 6 by an alpha-D-Manp group, which in turn is substituted at positions 3 and 6 by 2-O-alpha-D-Manp-alpha-D-Manp groups.
134264	-4.32736 10.300385 -1.5375698 -1.6155473 2.3154125 -21.885454 -5.353596 1.1363723 2.2785048 8.995409 4.7623014 -12.884025 -6.206699 13.244388 10.17412 -2.7160304 6.535884 -8.187428 -31.367924 13.499445 -8.735999 -12.340142 -7.771307 -9.821268 -6.8265467 0.96408105 -0.44749287 9.6554 0.14597 -12.425946 1.1724579 1.091236 2.8714378 10.144073 14.106424 2.7733865 -4.8749123 11.447727 2.791532 -0.66258484 -12.323834 5.637154 -1.6850622 -1.7090697 -2.6161797 -1.6971235 6.0934095 -0.09042698 -2.6651132 19.414263 11.639968 -2.8879697 10.982314 1.7702259 12.50306 -0.743118 -7.9358163 2.910068 -7.418352 -0.8711852 2.9450486 -5.8948927 -0.6769483 5.676925 -6.999475 2.4176526 2.7637384 2.5266523 -4.2717094 -4.838695 0.78273237 3.3371456 -9.308716 7.153125 -1.2351701 -7.56716 -16.035488 12.328161 6.3159413 8.102021 -3.8900447 -10.601338 -5.0138288 3.2362807 2.9326508 -2.0648036 10.325217 1.9202472 10.914015 -4.8941464 -0.17536674 -5.7171984 -3.539361 1.812234 1.7107697 -3.7925918 7.6165037 0.38314903 -3.0523868 -2.9703631 2.7747843 -3.4927566 -14.837951 -1.1905056 13.061975 5.4244995 1.0328047 -3.0461078 2.4247391 4.7365513 -12.308675 4.550308 -1.8357563 -6.203349 17.723358 -10.107485 0.14094873 6.0361247 6.7683845 10.345195 9.842451 0.35989067 -12.778536 -4.825353 12.121792 -20.744164 15.044208 13.832516 -8.870202 8.971898 4.5055747 2.8810375 -15.193134 14.251161 19.24067 5.1519766 2.2174282 -10.446597 11.407661 12.704567 -11.150416 0.4155374 4.168263 3.5416787 27.537098 -8.900107 -7.3732586 13.23509 -16.118084 3.1978924 16.712957 -3.9628844 -15.820163 4.10247 -1.9853307 3.494765 16.466791 6.9879174 16.697245 -8.93593 -14.037685 -0.15684843 -11.267572 -0.19857025 11.537689 -3.3490639 32.532524 10.603917 -9.743661 -2.9801137 7.93455 8.130555 12.341306 -1.1603675 1.9180129 -1.7670201 15.245227 8.494828 -10.236766 -0.9311568 -2.7492886 2.4462693 -12.962965 -2.650657 4.0731287 -2.6210845 -3.799918 -4.2664876 -0.28660935 -2.6209435 13.165504 1.872949 2.608931 5.1223845 -4.5738883 4.040507 4.018146 0.9180727 1.0083187 0.88973546 3.2633364 -11.697012 5.3002687 10.716244 8.168372 0.4907747 -2.1588163 -1.1037537 6.3590007 8.92812 -2.18241 6.938876 -2.5451422 -1.0877162 0.7542267 9.716254 -2.839193 6.0215373 3.3953404 -10.153107 -1.9663641 -12.928333 -4.7214446 4.812022 -8.274604 -6.6938386 -0.10134113 -0.7722392 6.4124594 -0.036590233 3.492494 10.273893 3.5151122 0.494387 -5.5268855 3.0360475 3.9250145 -1.4609656 -9.8542795 -6.5436563 -2.3521664 -7.338733 -1.5552125 -0.08148789 3.4315166 -0.04517816 5.4450254 -6.737042 -4.544991 3.2517157 2.8686917 6.875793 -1.3489256 5.276309 2.045751 8.596885 1.911082 -16.148645 -5.026502 -1.5466592 -6.0009365 -6.762981 -1.9881525 2.4026663 -5.403204 -3.504038 3.6967583 5.710976 7.2175145 5.077838 0.4332 -1.119983 0.14332812 8.882063 21.24063 5.5235205 1.9542253 1.0416852 9.107714 3.9904494 -6.356792 -12.418749 -1.9318997 6.172241 11.212461 -9.756789 2.6038127 -5.9588566 12.686829 4.46908 2.1471727 -3.5919816 20.553694 -2.6215987 6.096744 -14.788692 1.1080693 0.2722256 9.347325 5.529767	4-{[4-(dimethylamino)phenyl]diazenyl}phenyl-beta-lactoside is a glycoside comprising beta-lactose having a p-(p-dimethylaminophenylazo)phenyl group at the 1-position. It has a role as a dye. It is a glycoside, a monoazo compound and a disaccharide derivative.
21672570	5.198764 8.162318 2.3739183 -3.3683913 -7.5532575 -16.828812 -2.106498 -0.7966464 13.605457 14.230149 8.619265 -10.338987 -9.66476 19.95374 7.724877 0.011683285 22.830357 -9.54008 -31.45992 10.120296 -7.4437 -24.80224 -14.937216 -5.4936213 -19.558475 3.7025309 1.7142458 25.523106 1.8108234 -10.777781 4.404362 3.3780615 2.8723705 14.4181795 27.885199 -0.48008332 -2.6761146 12.341641 -5.2196164 -2.3262453 -15.609387 6.465406 12.828294 -5.243882 -6.502083 -1.0933653 2.5726755 3.8901188 -2.4630501 22.34628 12.0406685 -10.76076 14.381884 1.0907848 15.761729 11.906741 -4.457403 15.38562 -4.318942 -4.724701 13.408229 -15.224331 -1.1037267 22.394266 -8.983937 -5.9300046 7.193564 6.124347 4.821306 -12.922361 -6.6327777 5.7915916 -18.744839 5.323645 7.001415 -7.9146547 -13.920172 20.882236 4.388878 2.5872207 -11.604508 -6.4457617 -4.414595 10.646417 5.927139 -7.66329 12.170484 -4.660042 17.257624 -6.545701 4.215939 -4.129743 -1.1515093 3.6824152 -2.552177 2.2909281 8.673308 6.8364015 -2.6088305 -7.6366816 10.49456 -9.942373 -16.064575 0.92664886 14.071062 11.928507 -8.7263775 -6.5567584 -1.109414 14.939374 -15.614182 9.743944 5.319425 -5.2047625 18.205 -15.386478 -5.2895756 3.5240262 16.466679 16.213884 11.695283 7.0245194 -9.68333 -5.2793503 12.825008 -31.338148 22.07311 11.172825 -16.412365 17.799479 0.3160359 2.8917613 -21.68864 14.646685 26.848438 8.509838 8.506605 2.6520019 24.12818 19.972248 -15.465694 -0.11058879 4.187242 9.056542 19.101501 -17.444914 -15.367616 18.726189 -19.011276 1.9371996 0.26950467 -0.25807473 -17.028202 8.951594 6.562598 4.3139634 18.869665 15.004019 26.952276 -10.0518675 -22.003164 3.8906777 -12.668052 -7.1323485 -11.653231 0.18970664 32.441734 12.197728 -15.961733 -5.35924 11.006184 19.066048 5.321463 -0.38812578 -6.1459503 -4.3753753 10.857325 18.588963 -6.510703 2.5465796 -12.342886 5.106804 -17.346474 0.6249112 8.541514 -1.7453247 -1.9515505 -6.8934345 3.9828405 -0.28963783 12.945601 11.2346 7.574657 -3.6747358 9.102492 10.238122 9.428755 -1.425302 4.200251 7.3587193 4.6580315 4.6169662 10.713377 19.154686 7.8785515 3.112569 3.6153123 -2.9133477 2.412174 11.006281 2.3106694 -1.6398332 -14.999174 -12.630389 -0.700709 9.994914 1.1770927 -1.731852 6.7768946 -2.5036561 5.2423344 -6.1642513 -7.0506825 7.3866076 -4.294336 -16.393452 -12.891772 5.1312194 6.6660156 9.081272 1.4339231 2.6820865 6.0166903 -1.5355355 -0.9183646 4.749393 14.466364 -1.1043868 -14.8313875 -17.53961 -9.043216 0.15580878 -6.3624887 1.3263674 0.918211 2.5132427 -0.77598006 1.2175908 -6.9887605 -6.5389137 3.7575579 5.1593857 -6.719099 7.4674177 5.4195976 16.414717 5.948625 -17.7093 -4.2932096 4.3717303 -15.936417 -1.8833214 -5.248013 -1.0315443 -2.6103876 -7.2046733 9.528468 2.2654064 12.989075 -3.947492 -0.6142496 -2.746841 -2.1834397 9.957512 20.793932 11.832406 -5.0274506 -3.0982697 2.5851078 -1.177032 -12.73224 -4.608487 -1.6937175 -1.3311456 5.733857 -14.049231 -19.478525 -5.961873 21.564318 10.2301235 8.663786 -6.764782 31.102621 2.5005608 -2.4316926 -26.724056 0.75937325 -3.1948187 8.984297 9.425772	Ginsenoside C-Y is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
52923804	7.617682 11.322209 4.984506 -14.322224 8.144457 -10.278618 -6.543207 11.176343 -12.448064 9.037161 18.163708 -16.947474 4.5345836 -0.7034087 -1.5788611 -10.184758 -2.7881339 13.351307 -24.473387 0.12980911 -10.524085 -8.747641 -0.21312088 -25.699621 -10.089464 17.242813 -0.75317657 23.09079 -13.530246 -13.864724 1.233527 -11.169593 -4.6971903 11.636212 19.522018 14.401894 -9.193662 33.470562 -4.5302024 13.244632 -5.5727406 -20.191162 -4.7868724 -7.2805758 -23.788086 2.2363667 -0.74689364 3.8881733 -1.642468 10.086225 18.992525 6.3022895 15.585764 9.108017 12.687085 -18.355972 1.7977153 -3.143637 -1.6298704 -10.04295 -2.5105124 -23.94099 3.48362 28.065453 12.842214 2.9359455 0.17212398 -5.3927774 10.885983 -8.903211 0.12354028 -2.704002 -11.097899 13.789748 -3.044782 5.3599186 -7.204737 14.798037 4.83672 5.9045725 -13.521117 -2.1525128 1.2512275 14.851747 2.7839916 -0.74966145 9.433157 7.6241984 29.194626 -13.506517 2.8060846 12.719344 16.196024 -5.760179 -3.230949 -1.0650893 7.1006184 -1.1168911 14.000934 17.03903 13.29419 10.901435 -9.578723 -1.4240179 -23.09214 10.808582 4.86404 -1.9331796 10.733771 24.229523 -13.9597845 9.577856 -22.435543 -4.2560997 6.437894 5.302949 -7.230598 8.383299 13.874142 20.202639 29.80429 5.638466 -14.53792 0.22271203 11.542636 -42.711555 21.894743 28.63714 1.4413242 19.593086 25.695034 -18.275686 -10.335715 10.500298 16.90096 -3.5552378 11.677238 5.8146486 30.640982 2.3547359 -14.840139 3.481386 1.6588634 9.527882 26.921902 -34.027355 -8.102619 28.196367 -20.610762 1.9334342 8.008588 0.5706498 -19.394499 4.971602 -12.423176 10.620439 9.990258 25.555866 35.26529 -3.0879524 -21.476948 8.817733 -14.57894 -16.380545 20.921503 0.9677996 11.062049 23.117928 -11.2399025 17.875475 13.511257 22.384996 -2.105332 3.0641367 -4.8680615 -1.6577816 35.040264 9.47072 -23.993382 -26.808859 2.0983324 5.6101108 -10.873905 -3.0865474 16.331957 10.02434 -6.914494 2.3761492 10.620458 17.978218 7.5344186 31.222013 -4.995442 -2.9704864 -0.27805033 3.2494354 2.7987492 14.635485 10.116426 5.009219 -16.099993 -2.0470548 7.485681 6.0687456 8.616739 -13.251655 1.1907818 -2.201124 2.2040348 2.7118995 -12.223233 -2.742198 10.199247 -20.51041 -2.0492818 -1.5921197 -10.924835 -1.4034994 22.3573 -7.76155 -8.19171 14.889358 -12.640277 8.4572315 -39.9147 2.4900937 -13.679211 -1.8454094 -10.828393 14.523028 5.1590595 7.5162153 -10.779014 -12.820609 4.7262483 1.3169963 27.207478 -1.415343 -12.847491 -0.27103397 -1.7247115 -4.661958 8.452714 -8.284716 8.008644 8.215396 3.7907016 -3.7790759 -6.9004817 19.185947 11.4467 1.1144924 0.70078963 2.7464502 4.210706 -5.9390736 13.372198 -17.244932 -15.662234 -10.994769 7.0005198 -12.002206 -1.8784896 -12.166194 17.975971 -0.5464766 3.3198893 -14.284503 16.907394 -7.603769 -12.723872 -6.6364117 6.0082526 3.5140376 4.653878 28.07269 -7.57575 -11.8510475 16.99225 -10.037238 -8.287103 -3.1987529 -10.9351015 -3.9951382 19.434195 10.249334 6.3573513 -6.047454 12.838093 11.388351 17.78247 7.5213084 13.571995 -3.1266003 13.185063 -14.978431 6.190448 4.2991886 8.044513 12.12379	1-octadecyl-2-[(13Z,16Z)-docosadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-40:2 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (13Z,16Z)-docosadienoyl respectively. It is a phosphatidylcholine O-40:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (13Z,16Z)-docosadienoic acid.
10947588	0.061227977 5.3809443 -3.1778703 -4.8568707 -0.7867636 -1.6118894 -7.2468348 3.8227744 -1.3051658 4.245626 8.745658 -8.369898 1.8111022 11.095688 2.7560902 -3.2779825 3.78374 -1.9895216 -13.242959 3.5200515 -6.783625 -3.6152515 -0.5305034 -6.19706 -5.6451316 0.30837256 0.19527203 8.973969 -2.4379623 -4.866724 2.048231 1.9597386 2.3047996 10.502707 3.1069043 5.580869 2.9492228 2.7788715 1.0241452 -3.6884425 -0.5366987 1.7981501 -2.8204417 -7.2903123 -2.9549942 -3.10529 8.277737 -4.091081 3.114476 6.973752 5.8357563 -0.40335763 5.0902033 2.9678245 2.44759 2.2915854 -0.3806091 -4.0387135 -4.8076763 -2.9937906 1.2390052 -3.0679033 2.3537664 4.4773803 -1.7981887 -2.89987 2.890808 2.4502807 -0.6551962 3.8536017 0.37619516 1.9895872 -7.5806484 -0.6785483 -3.649587 1.2252715 -5.482408 6.258218 8.449104 6.562895 1.4204407 -1.4619064 2.1491055 2.4246235 -0.3409024 -1.150127 1.0821732 0.33553267 9.733174 -4.308685 -6.658703 -6.8884764 1.3895589 -0.05432525 1.9021181 4.250203 3.167878 2.1091065 -1.4258863 3.7027721 -0.09175423 -5.4231 -2.8719919 0.22838582 0.36346495 0.06821493 -0.17623974 -0.9643736 0.88969886 4.713495 -6.1073685 -3.8758156 -6.80891 -4.9965534 4.2154584 -3.2062812 1.6211894 2.2558854 1.523633 6.8940005 5.18791 -2.5619903 -5.383362 -2.2537677 6.364368 -7.2951922 12.893699 5.475828 -1.9000398 5.6828594 6.5401683 -1.6911521 -10.249649 2.4453814 7.473279 2.722683 -2.1667352 -0.3529354 7.0074353 6.024469 -5.690506 -3.5683017 -3.2295945 5.1674943 8.138271 -10.609263 -4.6605124 5.104036 -10.051007 2.1484425 5.6656203 -3.397353 -13.5156765 3.972425 -2.0141742 -1.635576 4.3016524 4.337027 3.1867275 -8.444906 -0.22312212 -1.9100085 -7.2874146 -3.7202978 3.8938606 -3.3112252 8.673821 6.332461 -1.5499909 -1.6151192 0.8283133 -1.2782825 5.9984846 -1.7344509 3.3803172 -5.2420826 5.449758 3.4075997 -2.0303426 0.2939695 5.232711 -0.119654775 -0.89766896 -1.5443844 5.6520367 -0.36050966 -4.529525 5.2035117 1.2046368 2.0336096 7.7576804 0.6483667 -2.9060125 -3.6276493 -0.52607507 -2.740916 -3.5330005 -3.9287233 0.7601416 -0.5921009 3.1639626 -4.559175 2.0235603 3.0917423 -3.8867912 3.0134623 -2.9301298 -3.1988497 6.8393464 1.8105965 -1.6475285 7.757741 3.4440503 6.4573803 3.7357032 6.1485486 -0.108444706 7.4296694 -1.8862225 -0.32506442 3.55229 -13.562416 -7.318518 -1.6702281 -9.980743 -1.300012 6.393292 -6.1021705 2.8487275 -2.7695522 1.0699291 11.473627 1.0591604 -6.9634924 0.7387646 3.2107544 1.4793351 1.1512984 4.97648 -0.79320645 2.3108423 -2.585568 -0.5281922 -0.46488702 -0.2740336 0.12050556 4.584584 0.58556867 -2.745834 1.3105123 1.1020364 6.2870073 8.996743 1.2187383 -5.3446393 0.1729943 2.2312777 -5.128442 1.6367338 -5.270542 0.05798982 -0.46452826 -6.925849 4.4915056 -4.9712577 1.4549618 -1.1802434 1.4594225 2.0513823 4.12209 0.8903291 -1.0302627 2.6234915 4.3560705 12.735604 -7.471857 4.8755736 3.1259146 2.452352 -1.0017775 -5.8355384 -5.1236525 -4.2001557 6.692663 6.8636937 -2.4575298 0.66481483 -1.3946548 3.530549 -1.6908429 3.4145274 0.9571222 8.074066 -6.325633 0.47005004 -8.456283 -0.20063668 6.3764024 -2.2625568 1.2120619	N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine is a diamino-1,3,5-triazine that is 1,3,5-triazine substituted by a [1-(3,5-dimethylphenoxy)propan-2-yl]nitrilo group, amino group and 2-fluoropropan-2-yl group at positions 2,4 and 6, respectively. It is a diamino-1,3,5-triazine, an organofluorine compound, a secondary amino compound and an aromatic ether.
58753090	1.7282375 10.093405 5.151035 -9.968202 2.8717322 -15.979774 -4.12643 6.484 -2.417764 5.0679746 7.415003 -13.844905 -3.6058135 -0.3736334 -0.40055805 -5.7848244 -0.61193585 1.3877764 -22.768307 4.623078 -11.5609 -12.899153 -4.451111 -18.205036 -7.318079 11.017794 2.614332 10.71518 -6.466309 -11.5627165 2.828302 -7.6308646 -0.46243376 12.109424 15.486375 8.128923 -8.373599 20.38868 -2.832522 9.690359 -9.059434 -10.132675 -1.8020039 -2.3728933 -13.249455 0.2998048 -3.3956385 8.002695 -1.2784735 18.47573 11.767181 4.0339313 11.008026 6.6189766 12.962233 -6.989544 2.7913063 3.57146 -1.1500771 -4.932316 -0.8570437 -17.41226 5.414138 17.58805 4.338008 0.44172144 1.9662054 -0.6693482 1.385115 -4.6853223 -0.14584468 1.3191487 -10.04033 8.585724 -3.7040443 -1.9439139 -8.349046 11.1742 0.2588057 3.5306957 -12.500508 -6.55121 -1.0805391 10.190727 5.607608 -3.175176 9.796417 5.977558 18.747303 -7.7511683 2.6633048 5.6267347 5.3008327 -0.060266178 2.2089546 -0.79523265 4.896181 2.3691068 5.113406 8.066575 10.612588 6.096814 -11.911835 -2.2132344 -4.7641845 5.9704 0.16427459 5.28314 3.6220407 12.181769 -9.317633 6.423639 -7.984816 -3.5414205 8.855813 -6.2023163 -4.9688716 7.8228593 12.066205 14.630899 17.41298 6.8948994 -15.330896 -2.1948931 6.9530787 -24.149033 15.45387 17.791815 -4.425399 10.729514 13.750281 -4.07141 -10.312884 12.46106 18.106617 -1.9867183 6.1090646 1.4102367 23.905485 3.8024206 -11.776505 0.7771232 2.966908 8.491251 23.640442 -21.48739 -8.99619 19.012684 -14.949914 3.295935 8.257757 1.4988592 -13.219654 6.2691255 -6.002572 6.653424 15.32434 16.75138 25.953701 -3.6735883 -19.914734 2.5554888 -10.669926 -10.555636 12.10473 0.74092674 21.190723 12.071565 -9.379983 9.483673 7.864982 17.114305 1.850714 -1.5095658 -5.3123913 -0.09685542 23.518122 14.116059 -17.373611 -19.289875 -3.3340027 2.2434464 -11.166715 3.9425795 10.313688 3.8747492 0.144802 -2.938479 8.422627 11.129134 6.443082 17.77012 -2.9433398 0.9938048 0.20460135 4.9979196 1.5711939 9.550182 6.6722093 1.4360814 -6.925621 -1.0304847 7.0313907 10.184729 4.6493993 -9.465154 -1.3346364 1.3782073 0.37693214 4.4196115 -1.9519194 -2.9617648 2.4781919 -11.147891 -2.7050724 5.001905 -10.482419 -1.4585961 12.721895 -7.9450707 -5.1938243 6.2383046 -5.517938 9.985033 -23.089094 -1.7702672 -10.599752 2.0701907 -7.349961 11.415648 -0.09270348 2.9189463 -6.3395567 -4.6198125 1.5127475 -0.5939919 17.89305 1.3795189 -11.685015 -1.3970679 -2.0487542 -4.9268765 4.29642 -4.174395 10.922013 5.373291 2.591022 -6.979348 -5.871935 8.662525 9.354944 1.3736708 -3.4076557 6.6626105 4.9610105 -0.8380177 7.9789343 -14.610417 -11.162731 -2.70898 0.5058942 -9.623118 -0.16100124 -5.4129434 7.93293 -1.6868656 4.684585 -5.183799 14.690466 -5.886874 -4.8142767 -4.6352305 0.17387322 2.6048918 10.159387 19.898666 -5.7365932 -8.069666 11.627366 -1.173587 -5.196259 -2.2074742 -1.6993396 -1.4559437 17.842571 1.3017454 -1.7508099 -2.162046 14.138322 8.486946 12.945904 0.69331217 17.482933 -3.7054462 5.398066 -16.78489 4.0239553 -1.2861519 9.41632 8.471216	1-O-(alpha-D-galactopyranosyl)-N-nonanoylphytosphingosine is a glycophytoceramide having an alpha-D-galctopyranosyl residue at the O-1 position and a nonanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
5717801	-0.2412593 10.185637 -0.38924602 -7.3128967 2.055305 -8.657874 -9.383298 4.7223797 -9.517717 4.486247 14.008416 -5.8971386 4.684927 2.8284721 5.2436924 -3.3382728 3.4699867 0.92710584 -13.536773 8.342127 -10.440534 -2.776767 -1.5075531 -8.365685 -3.5747166 -0.5872556 1.59682 9.815652 -1.5272638 -8.763286 -2.987718 -2.326807 4.458396 6.385627 2.5963678 7.1879544 7.539919 4.15797 3.0836515 2.5935066 -5.4231443 -0.96067333 1.4316031 -4.8691735 -4.783616 -2.5286999 9.915546 -7.1332984 -5.565145 1.4761789 11.849641 2.604003 4.9699025 3.4259849 1.3022788 1.359455 -3.0773818 -1.868626 -6.6945543 -1.0906615 2.2839112 1.1053119 4.199277 4.5006876 -2.7474327 6.26819 -0.36705828 0.94098157 -0.42023203 1.3273547 0.31491262 6.34665 -8.320309 0.953061 -5.5700793 1.2433146 -6.0148654 5.227041 7.7194896 10.46629 0.5834448 -3.761846 2.1119664 3.262577 -2.5018969 -3.9489634 0.77522635 -1.5558052 9.602995 -0.78835815 -0.96559143 -7.932674 -0.08795185 4.983926 -1.2994192 1.3661073 -1.0237422 -0.8531357 -8.943766 1.6842874 1.611836 -0.74677384 -5.6294737 -3.5472984 1.8000036 -0.35119998 0.52726984 -4.12312 2.0603297 7.8309875 -6.146614 -8.569622 -8.590496 -4.985279 3.4478955 -3.082838 3.0069528 5.828516 -0.06738874 7.001445 3.944103 -6.9604554 -6.625963 -3.017207 11.883234 -9.298203 10.350297 7.359762 0.5572409 4.2282004 7.8612604 -2.8403409 -12.568162 8.138143 7.4185476 2.1478536 -3.6196656 -10.618588 3.9451416 4.6133204 1.1399499 0.3273877 3.7516983 5.8382306 12.221838 -12.077624 -4.1783338 6.3339443 -9.4742365 -0.0365111 10.153112 -6.855942 -12.02569 3.5849843 -0.9326253 -2.2631664 3.5340366 -1.3284891 1.2375292 -9.322536 -1.630753 -2.0430896 -9.512466 -2.9240131 5.778942 -5.4077773 16.629807 7.780518 -5.7014537 -5.6229486 -3.2763321 -0.99386054 8.293009 -2.2893956 6.434769 -7.3499775 8.743257 -2.396109 -8.97451 -1.8481233 10.835426 -0.96109706 -4.018683 -0.11630164 5.956185 3.1284635 -11.166402 3.3868465 -3.6369543 -1.897429 13.140766 -0.81962115 0.06903474 -5.549471 -5.0028934 -0.8119003 7.2573137 -3.0924406 0.9715173 -0.99568933 1.8033375 -12.65816 5.2864094 4.8069577 0.52998465 0.23937763 1.7606485 -3.2188866 9.34966 3.163196 -2.9378996 11.612 6.6781178 3.7476292 8.341325 3.8581684 -5.9689116 3.1405735 -1.3220172 0.20853269 6.2415743 -10.739075 -9.873144 -3.3829727 -8.73611 2.4621665 7.096862 -6.2760334 3.535597 -2.7008538 2.6786518 12.302176 2.3596256 -2.7757492 -2.9652295 0.8032276 -3.0588565 -0.40113345 -0.89459443 0.79583585 3.173611 -6.9325027 -3.2252212 -0.38273004 -1.5580816 -1.8063288 3.2123034 -1.334401 -9.817304 3.6972923 3.6862907 10.322536 9.9700165 -1.2756944 -7.3819 -1.1489215 7.564602 -3.8415418 1.56594 -7.239186 -0.7784346 -2.561221 -7.064123 2.621728 -6.766232 -2.062963 0.064861715 3.849347 4.2948027 3.8618526 1.547725 -3.328329 5.7659636 9.335727 13.483831 -9.245912 4.03029 9.336501 -1.4962673 -0.111165434 -10.745121 -7.9096293 -7.5672135 9.180492 5.4379826 -0.34061196 5.5936394 -3.2625892 2.9605837 -1.6660548 5.28174 2.2555454 4.113531 -5.874756 4.128887 -3.126381 1.9535519 6.954422 2.7691998 1.827881	Salubrinal is a member of the class of quinolines that is a mixed aminal resulting from the formal condensation oftrichloroacetaldehyde with the amide nitrogen of trans-cinnamamide and the primary amino group of 1-quinolin-8-ylthiourea. It is a selective inhibitor of cellular complexes that dephosphorylate eukaryotic translation initiation factor 2 subunit alpha (eIF2alpha). It is a member of quinolines, a member of thioureas, an aminal, an organochlorine compound and a secondary carboxamide. It derives from a trichloroacetaldehyde and a trans-cinnamamide.
122391279	6.2208586 10.162167 1.534678 -6.919382 -2.787888 -11.046791 -5.6212635 2.8116992 -10.385813 8.802198 14.134364 -9.164948 5.836055 6.309483 4.0153046 -5.520565 6.5664306 5.785308 -16.32965 6.6563005 -4.522857 -4.985729 -2.3237598 -11.2290125 -7.5564938 6.924479 6.4652286 17.119457 -7.734527 -7.5188904 -3.1819158 -5.0682273 -4.480669 6.8062797 15.36625 9.653482 -0.26689535 7.695827 0.15160483 6.186233 1.5257099 -7.6567583 -0.5583476 -0.67436314 -9.578147 3.3151822 -0.9743068 0.9402009 -3.42658 2.140673 7.8830442 6.5258803 5.565763 6.224741 1.8110167 -4.5142937 -3.0917902 2.0236554 2.641473 -6.3621755 0.9621189 -9.943504 -1.715121 11.626333 2.4571307 -1.0958273 3.1074166 1.1124318 7.0110645 -12.086449 8.237046 -0.041944932 -7.9448586 2.6497312 -1.4296597 2.4453187 -8.96213 10.151364 2.9457386 5.883613 -5.1202087 -0.721121 1.8467469 12.698265 2.355936 -2.7107823 -4.1781964 -0.41057852 11.188909 -6.3317056 4.1900115 2.9947228 8.697466 -2.1252804 -2.3923085 1.4064021 -1.2728616 -0.32529008 0.010085285 2.5694022 4.963243 0.7769373 -7.366288 -3.5638447 -6.3582106 7.4928846 -4.071318 1.1132337 5.173569 9.272127 -8.185907 -1.0605863 -13.602353 -6.0329103 -1.7068623 2.1945572 -8.815674 7.4260783 6.382258 11.478533 15.498109 0.3636364 3.3631344 2.0542579 9.782367 -21.545898 10.990761 13.675872 -6.925993 9.550248 10.498799 -6.383718 -4.8145194 2.5189676 9.005289 -7.7904143 1.5160294 1.8691285 14.480679 4.331696 -4.3378973 1.0130596 6.08185 6.962456 10.868576 -16.361534 -5.4706283 8.696296 -6.899747 -1.7336402 -1.5443029 -2.3643043 -10.905483 3.4197469 -0.022570863 1.1017293 -1.1976259 11.459982 16.291313 -1.8541689 -12.698464 8.885984 0.38410503 -6.447786 8.747297 0.44753477 5.1359625 11.558482 -3.9212003 5.47026 -0.56259483 12.053037 -2.7458458 4.190384 -3.4642742 4.100186 17.145351 5.1185637 -7.561355 -6.4659095 3.62052 2.056429 -10.364093 -1.5871229 7.5167956 5.179563 -7.6727247 -2.8093743 5.1538053 7.6884675 5.573045 13.74728 3.3577259 -5.5505714 4.009263 8.896538 9.963126 3.5494642 8.358609 1.4788886 0.7492273 2.8813906 2.7920914 -0.5003492 6.0716734 -4.754217 1.1629797 -7.473975 5.4514565 -3.695371 -2.0130355 3.5498621 6.5308275 -10.648353 4.90022 -4.209653 0.460655 -7.766213 7.681716 -4.2667656 -2.954253 10.365259 -4.810693 5.3424816 -16.41807 3.9985175 -10.098777 1.6976812 -4.3610864 7.616659 7.090301 3.0527987 0.60881925 -5.9371996 4.395243 -3.0682101 9.023364 -5.7440934 -10.180817 -11.351726 -3.8980076 -1.8406447 1.0520023 -5.3423653 0.15247105 6.6357603 -4.0873647 -1.9072286 -5.068631 9.839813 9.811431 3.6094692 -1.1425056 2.5579798 4.016888 -6.0498323 11.334994 -0.59830904 -10.350214 -4.501409 5.988021 -7.9580717 -3.2862785 -3.8358312 3.6087081 4.2786417 12.187899 -2.9411728 9.264717 -3.9866416 -6.5414386 -1.939751 0.99903035 3.0620313 0.39447862 13.818669 -0.4101439 3.46624 6.645545 -6.1440396 -9.393001 7.8909597 -5.3428817 2.4493456 9.482501 7.0516405 0.19795844 -2.9495113 10.224628 6.867852 6.6328125 2.5008984 5.7073307 -2.1336083 1.5412176 -1.4980052 0.6429908 3.0266225 5.409529 2.645121	(4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid is a docosanoid that is (4Z,7Z,11Z,13Z,15E)-docosapentaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoate.
2750949	0.41908535 2.1282392 -0.27067232 -2.0019817 -0.28344837 -2.957008 -0.4205376 2.0662823 -1.9941356 1.2384106 1.8788438 -4.2142644 0.55618227 -0.66969913 -0.8542173 -1.2368094 -0.2475388 0.30514082 -4.4482775 1.1037824 -2.932513 -3.2121024 -0.08517647 -4.356396 -1.3285189 1.5230304 0.9033609 2.1346152 -2.113327 -2.7061477 0.032631695 -1.9089127 -0.08365388 2.9234314 2.0874112 2.8162994 -1.2353809 3.5023596 -0.5659018 3.598554 -1.3869237 -1.578873 -0.18401411 -1.0066609 -3.4793503 0.6135074 -0.5063115 1.1862234 -0.48897648 2.9210734 2.3415635 1.5429375 1.2175668 2.409216 1.8748544 -0.8129883 1.0026933 0.078053474 0.25386944 -1.2030729 -0.74104214 -3.99841 1.9284376 4.4995303 0.45394164 1.2057838 1.1771239 -0.5361241 0.5489326 0.058741592 0.8160969 0.5722425 -2.386125 1.0974827 -1.1044518 -0.31017655 -0.98793375 1.6378354 0.5616145 0.96384007 -2.6212568 -1.1354467 0.22752988 2.4735196 1.1252652 -1.8817571 0.6058053 1.5197928 4.244748 -0.91447353 0.82079864 0.844324 0.7509067 0.55571544 0.44754842 1.1950173 0.28971332 -0.3844757 0.103903025 1.3676784 1.8276836 1.2079593 -2.3164902 -1.6896976 -1.6988664 1.0201787 -1.4077832 1.5822549 -0.100664206 2.4752328 -1.8369411 -0.23254836 -2.5436966 -0.4719859 0.09803459 -0.78929245 -0.16714026 2.3417304 2.2468903 3.1306932 2.7450407 1.5677094 -2.555812 -0.94997245 0.64384705 -3.1985857 3.0771248 4.263873 -0.68493164 1.1270432 4.018891 -0.30454424 -2.8596025 1.9357833 3.2940319 -0.18068345 0.2829247 0.66355765 6.0754423 -0.13511513 -2.1432524 0.38303435 -0.29382324 2.4612186 4.4499927 -5.5069466 -1.6763531 2.4593983 -1.7332623 1.3012377 0.252459 -0.4430542 -3.6240575 1.4567417 -0.23471592 0.78632396 3.4708898 3.1045713 4.114743 -0.19727036 -3.79648 0.90689355 -1.4283136 -2.5326545 1.6653479 -0.6921929 3.9756591 2.237786 -2.2008069 1.5567678 0.8129195 4.332327 0.33808973 0.5375915 -1.1594052 -0.26639384 5.6898685 3.524684 -4.0986032 -5.190271 1.1016419 -0.63610697 -3.3612843 1.3746388 3.1551185 1.5847373 -1.3863205 0.031320035 2.1509433 2.718511 1.7125846 4.4452434 0.024012744 -1.1340201 0.024284892 0.61991763 1.0581138 1.9789289 0.928335 -0.35197225 -2.0264184 0.20909381 0.99647146 1.5321969 0.05327056 -1.5929409 0.54439026 0.26789567 1.2831768 1.5346578 0.083465144 -0.28536156 1.0668573 -1.8268329 1.1106672 0.22678299 -3.20558 -1.3327451 3.0562642 -1.468175 -1.5777086 2.243967 -1.9216696 2.4686117 -5.8865256 0.40838987 -2.3117821 1.480629 -2.3539233 2.2220786 0.650838 1.3511034 -1.7261877 -1.4961698 0.9443019 -0.21852404 2.7272758 -0.11585792 -2.0884824 -0.56974137 -0.6500145 -0.06689693 1.0762192 0.008335024 1.8472555 -0.32869756 0.17618501 -1.0528879 -2.1951923 1.3655046 2.7156541 0.60358834 -1.0141354 1.843279 -0.236292 -1.1018044 2.4251451 -2.01878 -1.2712406 -0.32020026 0.7066887 -2.2075303 -0.90991473 -1.568998 1.1155936 0.7861225 1.6598341 -1.5855236 3.0118644 -1.7294028 -0.24115661 -1.2466722 0.13390195 1.3316069 1.9260947 2.4043427 -1.4407893 -1.1122401 1.4158366 -1.090123 -2.4468193 -0.003916532 -0.10826759 0.4771996 3.7452006 0.3774203 0.37111694 -0.55038774 2.4179492 1.584581 3.5951607 -0.24954775 3.1427708 -1.8990545 -0.2083783 -3.8400457 0.66860497 -0.43965137 2.2079625 1.7231112	2-hydroxyheptanoic acid is a monohydroxy fatty acid that is heptanoic acid with a hydroxy group substituted at position C-2. It has a role as a metabolite. It derives from a heptanoic acid.
13294502	3.6435432 6.3137445 2.513397 -12.08447 2.333659 -7.7296863 -4.5894337 9.242527 -9.730272 5.9482102 8.981709 -14.168924 3.107748 -4.9524083 -2.8813338 -7.5858912 -0.7499963 9.522124 -14.109692 -0.92631054 -7.733817 -4.9636803 1.4004676 -21.17379 -3.7039266 11.920625 1.0877429 14.767369 -10.079024 -9.602663 0.9524729 -8.046109 -1.5227913 10.128074 11.848197 10.028697 -7.7807717 21.833466 -2.9567044 12.736209 -3.733896 -14.58428 -1.0080975 -4.47445 -17.65834 0.44562006 -4.3844986 5.6677237 -1.8132445 10.518592 11.174581 6.4910817 9.429487 9.802567 7.172553 -11.88491 2.2935631 -2.747301 1.1500359 -5.2198076 -2.9963617 -17.941652 1.6569614 20.94811 9.164303 1.9030865 -0.7507241 -2.3367476 7.022287 -4.379141 0.7237412 -2.0768719 -8.18724 9.631344 -3.8288045 0.80739677 -2.0205119 10.153827 3.1947494 2.5440977 -11.076345 -2.7432153 0.8981567 12.094182 3.7548952 -0.9284426 4.672264 5.03618 19.211807 -10.438814 4.52524 10.62217 10.307221 -1.9097528 0.8428035 -2.179598 2.2890108 -0.98719555 8.504191 11.027519 8.280735 7.3313947 -8.87668 -1.990024 -14.91186 9.443234 1.9767601 1.766518 5.6535044 15.436252 -7.705313 8.739184 -14.393252 -3.3194237 0.36922503 -0.6822623 -2.9456282 7.360184 9.989517 15.629039 18.908401 5.907061 -8.490453 -1.1400808 6.4298997 -24.326286 12.1798315 18.69631 0.68022466 10.518489 19.33049 -11.6196375 -7.013323 6.696128 11.4771 -5.0314193 6.810904 5.3231993 22.673595 -0.012829378 -11.222265 1.9402391 0.9595133 8.353414 16.964693 -25.323755 -8.434919 16.623283 -13.5931015 2.477162 3.608844 -0.95393634 -12.56531 5.077871 -7.7463813 5.3124046 9.479653 16.82587 24.386461 -1.5263488 -17.883434 4.4492397 -8.498342 -12.327894 11.763425 0.9454288 9.540978 15.738437 -8.415614 11.949097 6.7207193 14.017796 -2.820913 3.1769257 -4.125991 -1.273022 22.324059 8.341023 -20.256456 -20.969147 3.305797 1.8752826 -8.034154 3.0125327 12.435005 8.250696 -5.0528235 1.121999 9.012545 14.936046 4.0608883 21.868513 -4.1646366 -1.8430048 -1.0047739 2.6673594 3.697283 11.404257 8.894505 2.8668008 -11.362496 -0.60463214 5.631258 5.93946 2.8618264 -12.545529 2.2050476 0.07284081 1.4712923 1.889426 -7.7077193 -0.06770037 8.686305 -16.184189 2.153105 -3.0805597 -11.097549 -4.7187424 15.185148 -6.0257974 -6.2271748 11.476623 -9.9575 8.714407 -30.351383 4.87033 -9.021052 1.4516962 -11.271045 11.815627 1.781863 3.1993508 -9.326769 -9.0233965 2.5386925 1.7303474 19.57285 -0.2456532 -7.9264097 0.6217889 -2.5080771 -4.3651285 4.748725 -3.4334543 4.320061 4.6412435 3.880637 -3.938562 -7.9376 12.826495 11.246777 -2.1620333 -3.1773484 3.358378 2.937875 -4.9525156 12.0870905 -11.2668085 -11.299482 -7.4373274 3.369243 -10.030413 -1.5799289 -6.5730443 9.220153 0.98826396 1.9953513 -10.54531 12.759093 -5.6849155 -9.058141 -6.737947 3.3893259 5.1989484 0.99153304 18.444424 -6.8574243 -6.1233044 11.17047 -7.9349875 -10.323278 0.16318499 -4.2682314 -3.9755492 13.519609 7.8382554 2.5414307 -3.9857845 10.773397 9.143298 13.859083 4.200791 9.722477 -1.0579631 5.5669103 -12.433672 9.787234 -0.43879646 6.5613337 8.916264	9-[(9Z)-octadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 9-hydroxyoctadecanoic acid. It is a conjugate acid of a 9-[(9Z)-octadecenoyloxy]octadecanoate.
46173188	9.766691 22.695284 7.178343 -11.0077915 4.8942876 -24.424105 -7.521676 17.580187 0.06273705 17.810167 22.3693 -15.3904 0.8292786 8.261959 6.019771 -12.18958 8.604334 2.2257438 -34.624638 12.244328 -21.880692 -17.455221 -18.873198 -21.216513 -19.433186 10.095926 5.151864 22.488834 -11.030352 -17.070871 -1.3556695 -5.434787 0.073052034 17.217264 25.355503 11.087355 3.1346078 24.980694 -1.1481961 8.265263 -12.5068445 -7.390889 -4.0594544 -7.973168 -20.802584 1.8750521 7.426646 0.24692215 -6.42549 9.620716 26.691301 1.1992499 18.103481 13.86265 19.855179 -8.259885 1.972447 -0.65081704 -8.468947 -13.183862 5.9823246 -16.4408 7.1974516 20.39176 0.073212415 -0.16994628 8.14032 0.36834866 8.802487 -3.693996 3.0225272 5.9003115 -20.464346 8.877537 -2.763547 4.000328 -20.16194 11.768881 8.769579 7.6465373 -11.238076 -10.596373 0.0973204 12.932537 3.8821874 -2.3666139 11.517407 8.763438 21.072342 -12.643222 -3.6341066 3.0843875 10.847063 1.8755436 -8.835265 -1.2121046 14.630998 -2.326371 6.956351 6.8344774 12.493851 9.773798 -13.4505005 -1.8541801 -8.79088 0.36866254 1.3468674 -2.144217 11.517251 24.972038 -20.2272 -3.3509507 -17.90119 -4.2931623 13.39946 1.0428514 -7.418419 2.378417 17.747051 17.931574 26.536621 -2.2080653 -23.332952 -0.4933559 16.11936 -32.76819 31.059324 21.277002 -4.052373 24.60738 17.5185 -6.473796 -19.223606 18.942465 27.816473 -1.0637121 10.298854 -0.48869324 32.10405 16.316332 -3.0370815 -6.065563 6.2797537 18.89809 31.279541 -29.948015 -6.665369 32.049015 -27.220745 2.6867163 13.990777 0.74445206 -27.246794 3.2406795 -6.102027 5.702867 16.77201 26.050955 30.447443 -11.51872 -18.434519 6.389386 -20.864359 -13.873626 14.008422 -10.21202 26.274395 17.364998 -19.159424 2.9739122 6.995945 14.843338 9.222458 -6.9465747 1.6231486 -6.1507764 30.045177 10.198342 -3.2261872 -8.724952 2.5970087 1.0300874 -8.073554 -3.1092548 16.68634 1.4617199 -6.267907 -4.2407246 6.3202505 3.770797 16.270937 18.927826 1.4993731 -3.8614616 -7.0748434 7.9063945 5.809834 -0.52216464 1.4416759 0.11437092 -11.0394 -10.314003 13.240358 17.207445 3.7448618 -0.73566294 3.1966808 -5.806419 14.040459 11.744008 -0.4439605 4.946046 3.7230017 -2.6981018 1.2230436 7.452503 -4.152193 2.7270112 17.312088 -2.4880042 -4.399722 -1.4743849 -12.032774 9.649996 -26.77291 -7.058794 -8.006473 -1.6166662 -2.4170694 1.461138 0.115477584 12.882224 -5.387888 -10.307142 3.64468 1.9805975 24.652758 -6.0968604 -5.6173863 -7.215799 6.84382 -1.4532303 0.90862274 -9.581553 12.393051 2.1144042 2.6025925 -6.5806084 -5.4494042 6.524766 17.96655 8.4799595 5.6755767 0.3971284 0.6018453 4.9539104 10.378304 -22.272755 -9.943985 -7.904347 1.4949975 -10.372484 -4.6448483 -7.2233596 7.542945 -3.1701138 9.134981 0.9028345 14.715622 -7.185664 -4.882653 5.172507 14.316983 1.2241529 20.067171 11.544177 -0.72745335 -11.107168 5.546743 -0.45195413 -3.0088272 -5.009496 -12.611742 0.7631335 17.354786 -4.9359303 -0.41686642 -10.787622 11.76045 -0.08604445 19.5159 2.0738044 17.841757 -4.9510026 7.0601964 -16.54411 -0.5618355 9.457332 6.3078027 9.516503	(9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA.
56927697	-1.1663545 8.326615 -6.3647485 -3.5649197 7.2756133 -5.612277 -9.69195 5.0847945 -8.883611 5.5130477 8.684901 -9.590437 -0.018040359 19.33627 9.4392805 -6.6767015 2.0695677 -0.6285456 -10.362753 6.979226 -4.0312715 -2.1721492 -3.6548953 -4.521425 1.7321166 4.0513744 -4.926413 5.8607697 -1.0092384 -12.614255 -1.9287868 -0.11647589 3.9010777 3.229539 2.0765216 4.3462214 1.4413466 3.5888574 1.7323941 -3.839887 -2.2936766 5.2013597 4.3931437 -3.310308 -2.5128088 0.40807307 12.626345 -9.653805 0.040747166 -2.9410372 8.989701 -4.8311653 6.2799983 3.0896072 -1.2909825 0.41220683 -7.740483 -7.729316 -7.542326 -0.10065663 1.6133391 -1.1357763 -2.5619597 1.4886222 -4.8996873 6.556462 -6.471825 -3.1224463 -7.634427 2.5247066 0.8604153 1.551372 -3.5368652 -2.1236763 -4.154222 0.2739544 -9.81447 7.2977457 7.753278 8.46546 5.8295283 -4.578203 2.4483817 0.24802491 -3.1372447 2.5960016 2.4536922 -3.5002027 9.361269 -4.480816 -5.747253 -12.79435 2.5395174 -2.6301198 3.0082445 2.0606637 -0.9018683 0.10106492 -7.660489 1.7790489 -4.6172056 -8.924786 -4.3322754 -0.23360494 3.6852043 3.0073345 1.8677096 -7.7600513 1.9939301 7.2128234 -4.8249645 -1.5863705 -9.9981785 -8.756424 10.207352 -1.0363506 7.9525347 2.0872264 0.4808812 11.703169 7.6231666 -7.406271 -3.0774543 3.5213883 11.078416 -14.574833 10.184304 8.181188 1.3701038 3.8059218 7.53009 0.34629807 -11.063182 2.1200128 13.13398 7.918949 -2.826481 -9.665365 2.538066 7.561395 -3.289653 5.6663656 5.69917 1.8767949 15.06604 -6.4559917 -2.4217274 1.5109982 -7.418168 2.6975298 15.922794 -9.005358 -18.368515 2.4418564 -6.2337565 -1.9310898 0.7210407 -0.6339675 5.560287 -14.446041 1.8982425 0.8399514 -7.378247 -1.3414961 10.368451 -4.054749 15.621068 5.4899607 -0.58532125 1.4182535 3.917942 -1.6697315 10.169677 2.3115344 6.5950894 -3.1212833 6.24996 -1.4074223 -8.024427 1.3783654 9.23997 -0.57605183 -9.041487 -9.818844 5.915373 -3.9727364 -15.43815 5.5145507 -5.3429756 -2.4405255 18.833315 -3.1620936 -1.0800604 -0.112654775 -4.6972747 -5.8205953 2.4284546 -0.3048586 -0.1314031 -0.43173662 9.067225 -15.755627 0.53282756 -0.6312605 3.647498 5.6158834 0.3488598 -5.891774 10.476782 0.88989407 -3.2649064 13.612422 6.5511756 5.290042 7.8975687 5.416207 -1.3627998 8.833426 -1.3494573 -6.3699846 5.300825 -15.243834 -9.330668 -7.8244543 -5.8584003 0.31041014 6.52588 -6.9713163 6.8272448 -5.8860993 5.094948 10.424126 5.2095814 -3.4812434 -4.580593 -3.2637773 -7.2782373 -0.5828198 -1.5988417 -1.1949126 0.67860496 -14.306467 -10.706084 0.274563 -3.6035774 -1.7968051 10.576931 -0.46854115 -7.077881 1.9237226 0.7364561 11.553242 12.171815 0.9963846 -0.17783456 1.8109522 5.654521 -2.7612977 -2.5749702 -14.788602 -1.3287027 -2.979992 -13.396322 5.3596244 -8.344172 0.77620035 -3.198731 4.3270006 -0.3813774 6.6159434 2.180334 -0.98243624 5.318348 15.529514 10.444922 -4.9303093 5.688202 10.914088 0.5759631 -1.7984831 -5.979434 -8.952947 -4.8759546 11.044497 3.2468996 -2.5724397 7.473267 -2.4982433 3.400018 3.271529 1.5439342 3.355301 9.194791 -4.0135894 7.3895736 -7.5337744 0.18508512 5.6730947 4.4756527 3.5535772	QPYMe2 fluorescent dye is a pyridinium ion that is the dimethyl derivative of 6-(dimethylamino)-2,10-bis(pyridine-4-yl)imidazo[1,5-a:3,4-a']dipyridin-5-ium. It has a role as a fluorochrome.
5460843	-1.3253626 3.8874838 -2.6034672 -1.6993268 -1.2986442 -3.541326 -1.8920536 2.2079148 -3.3147967 1.1523535 2.8989372 -4.512979 2.0064378 2.2647038 1.6232183 -2.6627889 -0.31336665 0.18775663 -6.6284423 3.912581 -4.5224247 -2.1602628 -1.8943399 -3.7360115 -0.8975535 1.0720917 -1.5810775 2.2745395 -1.483214 -4.7231183 -1.6389006 -1.112681 2.7386432 2.334607 1.0659949 2.0734031 0.5945272 1.3189962 2.2368348 1.949049 -2.2395678 0.04436884 1.1945242 -2.4314058 -3.2616005 -0.89361066 3.419941 -1.5946779 -2.6960974 1.9802681 4.205985 0.21103361 0.53991544 2.4181576 0.20542887 0.49359778 -1.5545181 -2.9281502 -2.3757787 -0.6585909 -1.5446029 -0.98981273 1.1997908 2.788521 -2.8938584 4.106824 0.30776882 1.0232236 -1.438843 2.179666 0.6492729 3.6509442 -2.331153 -0.9255301 -1.754287 -0.47182924 -1.96882 3.3630006 1.8850957 5.687932 -1.195431 -1.8644333 1.3334132 2.1486444 -0.007082522 -1.6464119 1.064048 -1.0477396 4.1741376 -0.72617954 -0.5835334 -3.7635138 -0.7547193 0.5979097 0.12163147 1.4372082 0.5628067 -1.2775679 -4.7503214 0.11081018 0.38544858 -1.336596 -2.7832015 -2.2314484 1.9089643 -0.99702865 1.1151788 -1.3617098 -0.34258822 0.56045175 -0.38024706 -2.480643 -3.2000358 -0.85278106 1.4528811 -0.75787956 3.2880883 0.3766522 1.8571022 3.7407646 -0.7135228 -0.40080562 -4.20701 -0.061603993 3.0851893 -3.103287 3.1449556 4.1854386 0.6314361 -1.1201054 5.538023 -0.04348117 -4.3405404 0.9809884 4.5751114 1.2500848 -1.7962444 -2.5287352 3.30451 1.0021455 -1.2905121 1.7987559 0.5834172 3.4607239 7.016082 -4.872241 -2.495642 1.7535433 -2.9847429 1.5793854 5.3441625 -3.7010906 -7.2795362 1.6773094 -1.5877862 1.0582498 3.9773054 1.8729241 -0.057038482 -3.8342936 -0.65795887 0.2687982 -2.1516824 -1.7389423 2.579203 -4.081502 7.724725 2.6100452 -1.2173252 -0.66008294 -1.7731426 -0.5429829 2.667611 -0.30722886 1.6108204 -2.663069 5.504482 0.35333017 -4.202951 -3.3168013 5.095834 -1.2928653 -4.427126 -1.4732382 3.2484775 1.9090881 -5.7466655 2.0551033 0.71562505 0.8124945 5.4141936 2.0814092 0.78865397 -3.031246 -2.8845823 -0.78343207 1.9326493 0.2777327 0.95100796 -1.8505006 -0.836176 -5.232937 1.5789379 1.3328087 0.29114515 0.12465216 1.1772206 -2.113215 3.7947044 2.1721005 0.4158522 5.372691 1.733695 1.2513906 4.4632206 0.9128086 -3.598276 2.5884469 2.4032423 -0.21808523 1.3949883 -4.2935696 -2.9642813 0.12004368 -7.367431 0.91155386 1.4861077 -1.735548 -0.5010381 0.25964925 1.1764239 6.984047 0.9799156 -2.5982633 0.2664492 -0.111060664 -0.7239064 0.59115875 1.2830424 -0.7100737 0.15422222 -3.9036503 -2.3645449 0.6519171 -1.4703745 -3.6478055 1.6088747 -1.5509409 -4.3684654 0.79477483 2.0075858 3.7660577 2.4360986 1.2900205 -1.9677645 0.73530203 3.2407472 -3.508334 0.5966951 -3.0475922 -1.2624214 -2.3659503 -3.4228895 1.6197858 -2.1122878 -1.0104154 1.2241263 0.19234371 2.1387787 1.2412047 -1.2074192 0.31550008 1.1128567 5.0618005 6.0355773 -3.470355 1.904366 3.2098558 -0.43059683 -2.38821 -4.169472 -4.8697624 -2.444035 4.603121 4.7776313 -2.7000973 1.2584141 1.209397 2.9815853 -0.17071417 3.2892346 -0.31466562 3.2763395 -3.1302958 0.8540981 -2.2838776 1.7305278 0.5408431 0.9316827 1.9122233	D-tryptophanyl radical cation is a tryptophanyl radical cation. It derives from a D-tryptophan. It is a conjugate acid of a D-tryptophanyl radical. It is an enantiomer of a L-tryptophanyl radical cation.
5287781	-1.0632471 1.2159139 -1.6493778 0.602879 -1.6261674 -3.4242797 -0.85089606 0.035144627 0.3597179 1.956953 -1.2094376 -0.47854677 -0.21357791 1.1724393 1.4233027 -0.0905392 0.95214653 0.022710532 -3.5443037 2.3234131 -2.5801399 -3.125841 -1.1374389 -1.3059005 -1.0307598 0.85577345 -0.8808306 1.4983827 -1.0433941 -1.9017601 -0.7295547 -0.55657506 0.9811452 2.8476863 2.5747867 1.2092015 -0.86522186 1.3285508 -0.038887054 1.0569876 -0.9788182 1.9018763 1.2219619 -1.098043 -0.7594527 -1.7120645 0.5250991 -0.031861782 -0.073854595 2.1395433 2.0376608 -0.9475576 2.1545231 0.7522346 1.548918 0.9563103 -0.7800599 -0.009995922 -0.9151193 -0.42586976 0.9985608 -1.1012292 0.10900692 2.6198483 -2.1899834 0.38737416 0.6273437 2.5218692 0.5246844 -0.6752462 0.386079 3.2547417 -3.3118153 -1.3193307 -0.21163797 -2.200313 -1.9824771 1.5602247 0.6339496 2.7641754 -1.3751585 -0.8111053 0.7953688 2.1348593 1.5739374 -2.019781 0.5415543 -0.47703704 2.0137339 -0.66050214 -0.8923895 -0.15218252 0.042450935 1.614252 -0.9720558 1.0924554 -0.2801667 -0.14964214 -0.8542551 -1.5678906 0.742725 -2.02037 -2.2145991 -0.61332214 2.7111797 -0.22478542 -0.3035142 -1.6813719 -1.2229589 1.5658984 -0.64562666 -0.9700861 -1.3564758 -0.5283427 1.7417625 -1.5949314 1.3425739 1.1649024 1.511781 1.0371385 0.5313108 -0.078525364 -1.848813 -0.7809005 2.5373895 -3.1872268 4.8596253 1.1802683 -1.4708428 1.7506477 2.456991 0.54210806 -3.067928 2.392128 4.3775353 0.8266766 0.59900147 0.5930586 3.050318 2.5502946 -0.47806048 -0.69020784 -0.46082115 1.5253439 3.502575 -1.7991316 -1.6195585 2.2926648 -1.9922336 1.0512164 0.91498375 -0.96076566 -3.678767 0.6068147 -0.0023259379 -0.29207546 3.944981 1.1106292 1.9840689 -2.2674835 -2.9499512 0.5460475 -1.7238696 0.052458495 0.5161282 -1.9270341 4.8030376 2.7639854 -3.0227873 -0.5301433 0.3696903 1.9306327 1.0976839 0.63758117 0.08750397 -1.2120153 1.3879931 2.4585285 -0.33616275 0.092792965 0.4037776 -0.0018198937 -2.542222 -0.77423775 1.5525769 -1.6916952 -2.9459548 0.96201193 0.84917265 0.20684054 3.3471322 1.5978527 0.70918393 -0.14955091 -0.22255032 0.01010482 2.6520722 0.43857387 0.49029836 0.6957598 -0.22002466 -1.9311221 1.7215377 3.336765 -0.27941334 0.5305207 1.1220686 -0.8420176 0.67268443 1.543913 0.8621196 1.2152785 0.8157098 -1.083171 2.4027653 1.0049154 -1.1263113 -0.2252231 0.20423621 -1.3494529 0.6249581 -2.1324146 -0.9796669 0.41610315 -2.8221743 -1.7852373 -1.6274251 0.33351785 -0.48002318 0.20924154 0.9754457 1.9046644 0.45917743 -0.776093 -0.116833664 0.19159907 1.5029737 0.1023839 -1.5999475 -1.4328244 -0.44287935 -1.4400641 -1.7545269 0.7898921 -0.5587041 -1.9497746 0.6912122 -0.58444685 -1.9891561 -2.4262207 2.5220323 0.7975425 -1.1815867 1.6578285 1.1883668 1.3969219 2.2476203 -2.3357582 -0.036390282 -0.10110007 -2.3031979 -0.40864506 -2.433362 -0.48156703 -2.2637377 -0.65670353 1.2586129 -0.9190666 1.5785306 0.46274903 -0.22819743 -0.07173309 -0.04021123 0.7214371 1.1679422 -1.060396 0.08513495 0.0014278628 -0.25613913 -0.4513003 -2.3320217 -0.29122627 0.5892212 1.3237242 1.1789037 -2.3081264 -1.4679933 0.7074585 1.6835244 0.5049427 0.9689905 -2.557083 2.9168286 -1.2253054 -0.92791855 -3.095782 0.867531 -1.6993597 0.46854067 1.445723	4-methyl-2-pyrroline-5-carboxylic acid is a pyrroline consisting of 2-pyrroline having methyl and carboxy substituents at positions 4 and 5 respectively. It is a monocarboxylic acid and a pyrroline.
46931143	4.886798 24.95184 -0.73789734 -5.702869 1.6489496 -22.81202 -12.047005 15.769812 11.219985 7.328891 16.164627 -23.058851 -5.6054964 27.21957 6.8515234 -6.4138985 4.599655 -1.5865139 -36.48619 11.298646 -18.63539 -15.6766615 -16.88148 -10.200013 -15.073565 2.768437 -3.045961 15.266938 -3.7464228 -17.76426 3.033229 0.2594484 4.328098 12.721538 19.320473 8.417207 1.6667359 12.719048 -0.46972996 -4.61591 -8.986871 2.0224206 -4.1899047 -11.958877 -10.989502 2.6670494 10.704964 1.0662704 1.6443404 8.276325 20.144693 -4.6130853 9.495305 12.664391 11.296433 -6.395104 0.042848654 -7.444985 -12.027433 -8.138423 0.23075342 -9.005897 6.554513 7.121708 -7.8802633 -1.4878079 5.551233 6.4160824 -0.24602711 3.2386918 3.8379562 3.2791688 -15.602183 -0.5573961 -5.6927123 1.0697263 -15.67073 15.312164 12.042021 11.21952 -4.281665 -13.761502 4.753461 7.8778296 -2.3109837 -1.5902004 14.478271 7.7382183 16.12623 -13.77301 -6.7515674 -8.1262045 4.0756726 -3.8411677 -4.729202 6.935407 9.588385 0.24447858 -1.13305 2.351323 4.2012744 -3.3876374 -17.906494 -2.6295805 6.924627 -5.843915 5.098133 1.3107446 3.3750398 12.481177 -12.609316 -4.8050323 -8.624978 -7.229686 23.059696 -4.3215294 -0.6519923 1.0557373 17.81703 14.262454 18.360142 -1.2573152 -30.466438 -2.429689 14.702128 -17.81182 29.830702 14.679427 -3.8325748 14.907314 10.17482 4.8220897 -22.216007 12.79484 32.358192 4.1057963 8.406997 -2.8060102 23.53377 19.79338 -1.3199214 -8.047379 -0.961802 15.294194 26.121586 -13.986684 -5.5962796 23.865656 -19.62522 0.3098543 16.94204 1.7152754 -35.21756 0.39995843 -3.6363149 1.9331789 20.621666 16.246014 14.163497 -13.202275 -6.9710307 0.3052752 -22.89709 -9.343552 10.65055 -15.574445 31.368952 8.31827 -7.2950377 -0.1601969 4.7809663 3.4202297 17.29737 -12.6924515 0.76091915 -4.0382404 16.573946 6.1003094 6.9418445 1.5578794 -2.5253518 -1.5758195 -6.3489637 -5.7302046 11.681704 -6.12422 -2.5269172 2.521824 2.9495816 -4.6859694 18.589293 7.5193796 -1.3008759 -3.4010599 -8.622008 2.0639808 -3.3952417 -9.321325 -5.22705 -4.4142876 -0.27721876 -9.350442 8.840638 14.125982 6.578073 7.9979343 0.13798997 -10.051953 15.48746 10.026742 5.4316053 8.538632 1.9202579 15.60517 -0.024252757 11.184903 3.4887419 12.811514 5.6904864 -5.94611 -2.410747 -25.431576 -9.935682 2.336878 -15.960664 -11.5846405 3.7508273 -11.4685335 4.292157 -8.550214 -1.4973016 15.160632 1.0937817 -3.8488083 0.018281154 -3.4327512 11.953691 -0.6809694 0.91217875 -5.327767 4.532378 -14.599561 -8.699511 -5.0509634 13.008461 -0.5442031 4.9282823 -2.062149 -1.998726 -0.6741978 11.006489 8.730951 10.508807 3.3472497 -2.5182974 7.2368665 1.3962182 -18.88042 -4.7576375 -7.359848 -0.37824872 -7.6233053 -5.008857 7.151958 -3.205333 -0.32190195 0.8677331 1.5768148 2.933473 0.23216727 5.895298 5.8511515 4.602737 1.1352329 26.877869 5.4094872 8.345875 -9.267794 0.81350845 2.5285928 0.835694 -11.186179 -5.7260976 4.8136744 13.652915 -12.043389 -2.4861739 -5.982978 8.908658 -4.1624956 7.150537 0.44846967 18.694736 -15.24192 3.3590991 -13.7364025 -6.2829504 6.303874 1.0206599 6.6106067	6-hydroxy-FAD(3-) is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of 6-hydroxy-FAD. It has a role as a cofactor. It is a conjugate base of a 6-hydroxy-FAD.
129626625	2.9568615 8.491997 2.7896776 -2.4919176 0.014378764 -13.174856 -0.4831137 5.880763 5.0113 4.115483 5.149558 -4.525378 -4.2030573 4.398934 3.0580854 -5.583007 1.7498987 -2.0267434 -11.642003 6.6012897 -6.9585257 -10.126188 -9.1836815 -5.119593 -4.629672 2.71803 -0.25612628 4.018502 -1.0102438 -8.229582 -2.4744859 -4.468779 3.494207 4.855816 7.9311104 2.5712125 0.9342835 6.730251 1.2562218 2.6658897 -8.935568 3.7586055 -0.8332593 -2.365803 -1.8535837 3.5696232 4.4127545 -1.7096753 -5.0691643 2.6290784 11.196768 -3.4798596 6.4468975 4.9734755 9.4347925 -1.6326196 -3.7489793 -2.2862062 -5.8144937 -0.50054747 5.0232277 -4.5137115 -0.753265 1.408699 -2.3773806 3.3410852 1.6148236 0.12535347 0.023819149 -2.763748 1.9223047 3.1185868 -8.062602 -0.848943 -3.971447 -2.6084325 -11.482411 2.1674042 0.59122425 3.486311 -1.2421355 -8.567785 -3.1944685 -1.595373 -0.7741624 -0.7768583 4.226041 4.7708416 2.8282146 1.2578329 -3.0219073 -0.48920435 -0.041802675 1.6449624 -3.3740256 0.008618139 8.477553 -0.8497466 -2.4047196 -2.8081114 5.1511655 -1.2445551 -7.583357 -1.194996 0.22107965 -1.0674405 1.5684303 -4.3011317 2.8031669 4.742667 -2.8510044 0.38285157 -1.1386285 -0.63395643 11.232657 -0.98899674 2.165361 -1.8213413 6.383221 5.0733533 10.11136 -4.626044 -9.758222 -1.6330101 4.729709 -10.895869 11.308809 6.7353888 -1.2009708 5.3169227 3.5368514 3.6069052 -9.636673 7.9899197 12.587129 5.4282436 5.4506063 -4.514042 10.102098 7.495114 -1.7692323 0.12266567 1.9876963 3.2509732 12.9136505 -6.0761666 -1.3576375 9.226345 -4.644756 2.3226953 7.085418 1.2511288 -10.802135 -2.836396 0.9994828 3.1404092 10.118634 3.4097776 8.496905 -3.200733 -7.5497293 1.8614056 -4.9487114 -1.8823751 5.273339 -8.2673645 15.360105 3.0481062 -9.440263 0.8988676 5.564243 3.5690658 6.935873 -0.9929223 -0.5118979 -0.37000877 7.9624667 5.949233 3.7570803 -1.2156903 -0.30411983 1.2602351 -7.3735666 -3.7158527 0.2962211 -4.5018964 -3.0992136 -0.68646103 0.9859796 -0.412292 9.137442 4.678085 0.93566895 4.0936413 -6.2552013 0.9012764 4.218892 0.0975368 -2.3788407 -1.9965203 -5.6192746 -5.789578 3.7967331 10.101679 3.0398903 1.7192956 2.8735478 0.05647753 5.2258477 7.5843983 -1.6127369 0.7433549 -2.2650373 -0.47941944 0.8172196 1.7508345 -3.0649316 1.8703326 6.7279377 -2.2762125 0.319156 -3.4356775 -5.5329566 3.3684595 -4.510718 -6.4782696 -1.4026396 -0.99273485 2.101752 -2.303082 0.91290176 6.58634 -0.0031850897 0.13406016 -0.9912908 -1.625229 4.813806 -3.6494687 -3.715734 -1.6843 1.8901099 -3.8888626 -4.6463776 -1.2440265 5.285439 -1.8948894 3.9750001 1.6462929 -1.1347094 -1.0903792 4.4619174 5.1255693 1.1522486 2.020184 0.9181786 5.315326 0.7493031 -7.7987857 -1.1881582 -3.569223 -1.777512 -3.4683964 0.2788434 -0.84792465 -0.3311319 -1.9912201 0.09475286 3.4853628 3.944678 -1.2111418 1.7225521 3.5143452 8.03626 4.8472576 10.064821 4.235453 4.1579986 -3.3944001 -0.5907814 3.9683533 1.7368767 -5.1437197 -4.412513 0.2361447 5.8340683 -6.7153716 1.3834556 -3.8811984 2.7810836 0.044162378 7.622024 0.1694479 7.750951 -2.5087757 3.70009 -7.228541 -3.4503646 0.8247151 7.0264177 6.0884647	Pyridinium-3,5-biscarboxylate mononucleotide(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-biscarboxylic acid mononucleotide; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid anion. It is a conjugate base of a pyridinium-3,5-biscarboxylic acid mononucleotide.
101526	3.0502012 5.690654 -5.6436644 -0.75957024 -1.9115063 -4.9406185 -9.647507 1.9740973 0.6566565 0.76143646 5.1860895 -8.892326 -4.6223755 14.076832 -0.33670712 2.3292758 11.188533 1.6322644 -10.90392 10.346452 -7.125058 -2.1638806 -4.8379464 -7.142383 -4.0849433 -1.0208952 -0.21837386 10.038935 -1.8065351 -2.1378598 3.2763314 1.8881088 4.7806816 7.797931 5.898262 1.1649952 3.5867512 3.434562 -1.6961977 -2.9568145 -3.6546924 4.2838936 3.2322798 -2.9297256 -0.44922873 -1.787344 5.5481944 -5.1760893 1.6458983 1.7599299 5.6856966 -2.2425094 2.2866108 2.9153004 -2.6733682 1.8256297 -1.1730694 -2.3339741 -6.2410383 -3.3014338 2.2952764 -2.6345973 -0.95716846 7.16916 -2.9064164 -1.1185683 0.26560193 5.3207593 1.3416958 1.2117926 -0.3809442 2.766063 -2.7115638 -2.6448376 -0.49699527 -5.30838 -3.363806 12.329464 12.477847 8.325571 -3.1662288 -7.352967 -0.018074408 8.074215 3.6426682 -6.49136 2.1118348 -1.3869706 15.250245 -7.7135878 -2.4932356 -5.293649 -1.1854749 1.4589959 -3.5080514 6.0841107 -2.2907948 -3.9466982 -4.395784 1.8626447 0.8629492 -9.177628 -9.561739 -1.9902183 8.047693 2.4072154 -0.6651564 -3.915391 -4.99746 7.646334 -2.3106043 -0.056272283 -0.19300523 -0.030003205 10.664826 -9.321327 0.2837196 2.7683141 6.6253266 7.459569 3.7966778 -1.6237605 -8.028062 -1.6425718 8.226144 -8.304586 13.209003 5.6174912 -2.603351 6.757362 6.584322 0.71195644 -15.7962675 8.046799 16.222494 3.6125596 5.1211743 -0.104438245 4.9409394 10.4877405 -2.6446323 -2.6862597 0.7246803 6.8842916 7.3668885 -4.886869 -6.338263 9.621198 -4.8153543 2.5918837 3.622269 -0.8902191 -9.435891 1.5563116 -2.232812 -0.9830601 10.004444 3.202913 4.123529 -7.167973 -7.7371697 -3.0774925 -11.895838 -2.6312625 0.1585816 -10.849291 14.2704935 4.931192 -3.7399821 -4.824295 -3.2284596 -1.5850567 10.861149 -3.5042632 3.3879151 -2.0054657 0.89835656 5.8835645 -3.0545738 4.6281896 5.958413 0.2123971 -4.1708612 -2.128567 8.221375 -4.766516 -3.1179492 2.019834 0.99832 2.6312518 10.386338 -0.08575991 2.9528224 -3.5773137 -5.5359626 1.1457466 1.1750672 -3.718113 -1.031515 2.216783 5.3150935 -3.6355505 1.4900404 3.5247595 1.2945791 5.6099377 2.2559204 -3.2957475 2.880341 6.1507897 0.68082106 4.280252 0.98521596 3.5066178 8.86342 3.4107003 -0.022491224 -2.4113853 -6.507091 -1.6532962 6.23853 -9.698613 -7.076561 -5.237697 -6.8746715 -4.8738427 1.8399811 -4.1366186 0.031202044 -1.4119468 -1.5297837 5.517518 2.4104342 -1.2159063 -1.2057593 3.2422817 0.21212444 4.4852886 1.3230438 -1.8309275 0.6637286 -11.5765915 -8.625659 3.0971594 -2.640462 -2.7218144 6.3486915 4.9586563 -6.6205864 -0.7042982 6.868203 6.1495748 7.6456785 1.0569894 -7.143764 3.5028617 6.4962635 -11.745171 3.2743077 -6.1699257 -6.272326 -1.767025 -7.4498177 3.2619483 -11.335382 -3.6990952 -1.6198056 -1.5086097 3.4510083 5.16989 3.544637 -2.0762072 -0.02190002 8.412713 12.884235 -5.602389 0.016447544 -2.3375 -5.593981 -5.4035406 -11.007072 -6.1118007 -6.793499 3.9610167 2.6227188 -8.107243 -2.2410843 -2.6255941 4.532126 0.22735092 1.6246412 -4.1334763 14.1177025 -4.9471817 0.89132667 -10.720406 1.2624874 -1.3889916 0.50333667 7.4162674	Moxifloxacin hydrochloride is a hydrochloride comprising equimolar amounts of moxifloxacin and hydrogen chloride. It has a role as an antibacterial drug. It contains a moxifloxacinium(1+).
12756	1.9297211 1.856094 -1.543133 0.24028766 -0.79699457 -0.3605103 -1.6628549 0.39078295 -0.14067477 1.3381617 1.4506177 -1.7578945 -0.30865422 2.8520494 -0.5897248 -0.9416901 2.416332 0.45227766 -2.5803258 1.4992737 -1.5729731 -2.1694849 -2.382528 -0.14162809 -1.8559773 0.59388405 -0.23622549 3.5015974 0.21818179 -1.4436187 1.4012077 -1.1295401 0.10471746 2.0345888 3.1892688 -0.018591907 0.2660593 0.7955272 -0.9834105 -0.49273795 -1.6163303 0.9636457 2.1108904 -0.6277925 -0.52000654 -1.7300367 0.8097118 -0.60301757 0.63366205 1.5899183 1.6198144 -0.001423806 1.4072158 0.99891794 -0.12434851 0.96528554 -0.17783093 -0.4091448 -0.48868185 0.29104275 0.78888047 -1.6068283 -0.6799161 2.5368829 0.39239147 -0.22036606 1.5586594 1.361706 0.9031256 -0.35202566 -0.7614762 -1.2166005 -0.08644827 -0.5657272 2.380514 -1.3232274 -0.5630371 4.1608543 1.5531666 1.0893648 -0.9028805 -0.6631722 1.2004343 2.2668726 0.98905677 -1.861206 0.72375375 -1.681894 4.364742 -3.0609946 1.0734367 0.6493004 -0.7037862 -0.30019978 -1.1689011 1.6875259 -0.7176767 0.5455223 0.89122844 -0.37637186 -0.31026834 -2.6342235 -2.6505883 0.35737136 1.4542016 1.5152113 -0.85059935 -1.3072345 -1.2897831 1.8027327 -1.5458508 -0.20981923 -0.24305075 -0.4380635 2.550551 -0.95454645 -0.14447506 0.088683754 2.340703 2.0073879 1.109437 0.73979133 -1.8208606 -0.69096977 2.5790813 -3.9707036 3.57173 1.3531433 -0.37825653 3.400275 2.1789846 0.42855716 -3.272824 1.7517271 4.304065 0.961661 2.3743625 2.2842367 1.8079424 2.750835 -0.43044895 -0.8277103 -0.69497716 1.6770108 0.68003285 -0.81969595 -1.2158676 2.4630485 -1.5504537 -0.3530521 -0.21764156 -0.1475948 -3.5712755 0.6573567 -0.3944226 -1.3212483 2.7126982 1.047813 1.6125325 -1.8890444 -2.6205008 0.4129627 -2.8812492 -1.9259747 -0.0494895 -0.6922931 3.4413586 1.8907344 -1.7076236 -0.97100675 -0.18971363 1.87661 1.318123 0.49372834 -1.6865239 -0.22998787 -0.13525024 2.2913203 -0.11745212 1.2155218 -0.5039065 1.2659785 -2.4979298 -0.1848398 1.4767418 -0.531446 0.39396265 0.3802895 0.9800593 0.81757843 0.3648842 1.7642893 0.56347996 0.3160745 -0.055689186 0.32219994 1.1530106 -0.06796503 0.3320074 1.3990877 0.78226954 -1.57298 0.5926205 2.8961883 0.72543573 1.0825853 0.16552842 -1.2908645 -0.21436459 0.8056252 0.58072686 -0.77376354 1.0903032 -1.8771266 0.41175848 0.8613113 0.5813638 -2.3297253 -1.4827448 -0.26907766 1.3093494 -2.215338 -1.4152337 0.78268623 -1.6805391 -1.6525779 -1.082271 -0.5986851 -0.70683897 -0.057093635 0.7159641 -1.3081874 2.339176 -0.006068278 0.1699828 0.18483515 2.130796 0.4841347 -0.31164664 -1.9485118 -1.3211051 -3.029376 -2.0541852 0.5690081 0.08719814 -0.4745665 1.4099734 0.5056702 -1.3037364 -1.4845996 2.6122916 1.6814777 -0.028819531 1.20258 -0.064814314 0.97892654 2.120656 -1.8183371 -1.3278399 -1.0571243 -1.0892155 0.1509012 -1.8642223 -0.30031836 -2.040973 -0.7952148 -0.19572295 -1.242863 2.4661012 1.6743479 0.11398472 -1.5994233 -0.15846664 0.63573164 1.6519072 -0.3541749 0.17021908 -0.6207553 -0.24374992 -1.4034429 -3.540275 -1.1420047 -0.15195562 2.15353 1.6836482 -1.9228005 -2.4677238 -1.0688326 3.0204952 1.0820153 0.07766909 -0.578637 4.172874 -0.7409127 0.18588324 -3.986895 1.1118275 -2.2432685 -1.0942507 2.6369412	Gamma-caprolactone is a gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. It has a role as a human blood serum metabolite.
134692069	0.17721415 23.30893 11.145865 -18.737299 0.12528163 -43.094124 -4.0537586 8.98076 5.2877674 15.20703 15.239555 -22.392273 -11.199562 2.4147367 5.172354 -10.289457 8.465315 -2.371595 -57.882626 19.370167 -20.520964 -35.793056 -19.635853 -34.61671 -19.136116 19.863468 10.051541 29.058695 -9.459201 -23.116049 8.332706 -17.442833 0.49600658 27.831736 42.345623 15.360331 -18.10154 43.644882 -3.0262716 14.473515 -21.178196 -10.135946 -1.2746325 -3.1404436 -25.270866 0.45470548 -6.841687 19.995514 -8.060778 46.57562 28.549517 3.6942818 29.24641 15.746818 32.415222 -11.9916935 -1.3644481 19.8143 -3.9490194 -12.68985 7.122908 -34.58934 6.6226625 38.05013 -0.46410525 0.22991526 11.045941 2.4589758 6.272546 -17.665323 1.6598573 4.7219534 -29.315525 15.735425 -5.3429294 -6.93608 -30.44121 29.914188 4.1357765 9.448425 -31.99047 -15.974141 -6.2096295 21.768541 15.625414 -8.772668 19.747572 10.777771 40.15715 -16.104525 4.174846 10.429762 11.139922 5.0095377 -2.3768735 -3.9578772 16.070055 4.143229 5.596186 7.8771844 28.46272 6.4728103 -33.720158 -5.8081703 -1.1513857 14.713351 -4.3339586 7.4460597 9.4718685 28.574009 -22.890541 16.904243 -13.522149 -7.4189763 27.926542 -17.802618 -15.005131 20.231953 30.01685 33.393528 36.614815 14.245098 -29.816196 -5.970681 24.17822 -61.226128 40.852345 39.963173 -20.082731 27.757774 22.5261 -2.925907 -33.334778 36.18228 50.323395 -2.7554216 13.917123 -1.0350484 57.878452 21.727734 -25.371054 0.6634139 8.181856 20.061342 57.481216 -48.965992 -22.577644 48.93261 -36.609962 3.8803077 15.171206 7.7093325 -32.673744 14.361979 -6.2114234 15.151916 41.041943 38.992584 62.452015 -10.604885 -51.24273 4.804543 -26.075378 -16.30044 24.347042 -2.1051052 56.85101 30.004513 -29.201881 15.596901 19.208553 36.43064 12.531613 -3.7218368 -12.312724 0.26082855 55.69607 36.423557 -31.666618 -30.7542 -14.895075 5.2445846 -28.203156 7.7821183 18.200851 6.4827204 -1.2521664 -10.916834 19.482662 17.800274 18.284975 35.05476 0.5334008 5.4107637 3.3068051 17.015886 10.587459 15.785323 16.638498 6.207047 -10.409392 -1.2506198 16.57442 27.98988 13.779282 -17.501905 0.6641173 -1.7402278 1.8822818 12.366467 -1.541546 -5.2965302 -0.82606673 -24.044273 -4.4665813 12.332781 -17.713942 -6.3593016 27.049925 -15.725401 -8.642101 15.019065 -13.132364 27.235573 -46.622913 -8.738458 -27.25468 9.814402 -8.987682 27.590252 1.38006 8.385361 -7.2956448 -8.403281 2.2940843 0.13624658 37.011024 0.0393436 -35.960907 -14.255741 -4.8843365 -7.1122627 6.058621 -11.203254 21.985775 10.354424 3.4617016 -16.14628 -14.846 15.84025 21.553944 4.719775 -11.119112 16.042048 13.0016985 3.685124 16.149324 -36.054432 -23.545506 -2.675174 -6.182869 -23.605505 1.2815622 -10.478634 14.24216 -6.594768 16.377584 -1.6191803 35.177055 -14.40504 -7.52104 -5.586352 0.32257906 7.3295746 27.50212 47.17783 -12.081698 -17.084581 25.829525 2.4283671 -11.941454 -0.46792206 -0.62358725 -0.8112786 35.889694 -4.813947 -8.626921 -5.853093 34.25075 17.102543 28.402605 -9.388005 44.24476 -7.059749 12.291391 -41.378307 4.129904 -6.621598 23.491955 17.292416	Ganglioside GM2 (24:1) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is tetracos-15-enoyl. A constituent of natural ganglioside GM2.
119058188	3.1395695 6.799538 2.0641208 -6.6650405 0.7846403 -6.5257792 -6.5689087 4.409023 -10.030446 9.205158 14.659394 -7.46802 4.20063 0.0012957994 2.9222398 -7.1521087 3.0700777 5.4951534 -12.776054 2.8020399 -4.7511015 -3.291234 -0.7110083 -12.2030945 -4.116241 6.508306 4.024578 11.2983885 -8.3674345 -7.2949615 -2.009952 -7.0997396 -4.3935847 7.026603 11.851787 8.762062 -1.048628 12.741911 -1.7150605 6.533227 0.82842183 -11.37145 -0.39381543 -0.027071163 -11.149323 3.6548076 1.371755 0.95883524 -5.0095043 6.1693125 8.87874 6.9788113 9.474505 7.8218384 1.7633761 -5.5782857 -1.5949339 1.0982645 -0.10030637 -5.9334264 1.6898773 -8.380702 -0.31692314 10.673808 2.3910866 1.1489253 2.5035007 -0.6048255 5.054901 -8.647638 4.734678 -3.2641413 -4.512464 2.1817987 -2.0756907 1.4706942 -4.0245132 9.320503 6.429994 4.2840157 -4.0910497 -1.5510182 0.4332378 11.753841 2.3176692 -1.0998973 -3.522653 1.425877 12.5475445 -7.65669 2.553631 4.623514 6.2714634 -0.7858435 -2.3354702 -0.6893509 2.6184385 -0.75977474 1.4256771 6.665676 1.6622975 3.7000241 -7.1676292 0.6881908 -7.9656544 5.934636 -1.1333005 -0.8508639 5.7809243 8.878606 -10.208958 2.1814196 -10.824637 -5.6022635 0.073060654 2.6810122 -6.7758374 7.3702374 4.2008276 13.6541 16.204329 0.4582593 0.93633646 -1.3110461 9.642185 -19.096025 10.866926 11.9859705 -3.0290031 12.551511 12.477373 -9.325687 -3.7915795 4.42465 7.630319 -5.5728116 5.680688 -1.1706206 13.376695 5.1649733 -4.6533546 0.07450462 3.9464042 5.3659782 11.320305 -15.275232 -5.4556494 12.036212 -8.258419 -1.2172133 0.95575327 -3.866636 -7.133313 1.2429668 -3.2141728 1.2544649 1.9417111 8.151145 15.401147 -3.155162 -11.528648 5.2980103 -4.4164567 -4.6383677 11.167683 -0.5348977 2.4700053 10.073 -6.545786 5.700169 2.1656046 7.8661995 -0.062410228 3.1807847 -0.49973172 2.6021516 14.362839 5.929049 -9.440337 -8.302573 1.7080721 5.562452 -5.345475 1.1970559 8.553364 4.8931603 -3.2230947 -0.8189979 4.681322 7.801034 3.658667 13.997167 1.0396674 -0.49396583 0.6936967 3.9873645 7.4577513 5.730924 5.371813 1.8957927 -2.6845605 -2.388745 5.098033 3.3231764 2.931849 -4.6644783 0.79225874 -3.1947532 3.3234527 0.5582949 -6.067892 2.6275759 6.655421 -9.613784 5.275693 -4.151537 -0.6846747 -8.159716 4.3887167 -4.40445 -4.713862 10.879479 -8.297824 4.478671 -16.483837 3.1149642 -7.0799646 0.16935265 -4.2081637 5.788585 2.958247 3.3613608 -2.9247408 -5.097765 3.3711236 0.68519926 11.423883 -2.599718 -7.765188 -5.3970857 -1.0962961 -1.7374121 1.5504224 -2.4594452 -0.27124465 5.406715 2.0372262 -1.3026565 -5.432237 12.650291 10.009801 2.491325 0.5958647 1.7653958 0.9743948 -6.4690537 10.379156 -4.269809 -8.420533 -7.519404 6.063322 -6.8188925 -3.3584683 -3.161174 3.3462133 0.40811077 6.717694 -1.9784623 10.1731205 -1.598026 -4.940652 -2.9179387 1.2844398 5.756907 0.90256345 11.516143 -1.1202272 0.5647766 9.324103 -5.9762306 -8.693013 5.19963 -4.9430876 2.3412516 12.313014 6.085961 3.2938144 -4.0816774 9.821401 7.9364586 9.9794445 0.62779236 6.702498 -0.4718052 4.4381833 -3.2790751 3.1378887 2.223685 3.5628045 3.0829215	N-arachidonoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-arachidonoyltaurine; major species at pH 7.3. It is a conjugate base of a N-arachidonoyltaurine.
440142	0.9087928 10.139251 0.56736004 -0.8626131 3.7996979 -13.294584 -4.932455 6.494854 7.0107675 5.2770815 4.626568 -9.852983 -3.5111973 9.421242 4.64335 -2.041757 2.671381 -2.778169 -18.527134 6.598534 -7.6080737 -6.6445518 -11.770105 -3.2532494 -7.8008604 1.2781912 -3.1823342 5.72802 0.93028295 -7.7549906 2.272172 2.4556475 3.3290672 4.1780634 11.369682 -0.51111805 0.3941443 6.433915 4.203231 -4.145729 -6.7497673 2.1530242 -2.4206104 -1.7537808 -6.4535413 -0.16901527 2.7865381 1.0634476 0.5017289 5.7057705 7.2994356 -2.6598501 4.759719 4.0843606 6.85892 -2.0682197 -1.327451 -2.1038187 -4.9123793 -5.3343773 0.69563633 -3.8305602 3.8717988 3.5011816 -5.378741 0.1326753 1.1794646 2.3390636 0.28108194 1.7387921 0.15431643 1.2679946 -8.074586 1.6677033 -1.0374612 1.3743682 -7.895022 7.5333366 2.2772248 4.0426207 -1.8906 -4.1665974 0.94658756 4.983446 -0.660202 0.39831814 7.6774983 1.6827785 5.442506 -6.5667605 -2.6387389 -3.8221126 1.9212997 -1.4298093 -2.6042414 -1.2030813 5.377069 -0.9524433 0.10340346 -1.4535705 2.6583486 1.1922586 -7.957212 1.1556587 4.3977385 -1.3261173 4.761153 -0.018392764 2.1881645 6.9731817 -6.0070868 0.62921906 -1.9240495 -3.2640328 10.619414 -3.0757942 -0.04387722 1.417089 10.299971 5.947305 8.301169 -1.5332674 -14.479701 -0.1192152 6.667907 -8.690418 15.148109 5.4085054 -3.1499712 7.263018 2.7568228 2.370843 -8.445047 9.533379 15.797144 2.2484696 3.9089348 -2.2554526 10.416395 9.482117 1.4454155 -2.1325457 3.8523304 6.03176 12.631347 -5.1328773 -4.7947993 13.171952 -12.005043 1.1900798 9.870812 0.0040412247 -13.094143 0.2922533 -3.1910026 3.1902192 11.057302 7.960346 9.325916 -5.373115 -4.1238174 -1.3830848 -10.983922 -2.7844632 2.864592 -7.880741 19.036503 4.6880093 -3.4671621 -1.9541221 2.6027 -0.19897452 9.38274 -5.2185163 2.6955767 -1.3368037 5.2759876 0.06093481 3.6095266 2.6192536 -2.591161 -0.40413213 -1.1490147 -4.6751757 7.918458 -1.7328355 -0.2729138 -3.350355 -0.32149926 -4.367432 10.817223 0.6883698 0.07327631 -0.6712239 -3.0871863 3.390623 -2.2612314 -4.300971 -0.860251 -1.6355524 1.1317356 -4.7011757 5.6259937 7.5267444 3.3647983 2.4702299 0.91325957 -5.4761305 5.5757546 6.46515 2.2654238 3.8976214 -0.8245125 6.5405865 -0.7453572 8.03042 2.090057 6.1641145 2.3198392 -3.058766 -0.585317 -13.534364 -3.5933964 2.4967322 -5.589943 -6.764837 -2.4863322 -4.618021 3.6142392 -4.0041237 -0.91109693 5.714015 -0.033230156 0.5350558 -1.7835761 1.7515881 7.665043 -0.43626687 -1.7063746 -2.9757497 0.6041839 -5.784166 -4.487418 -0.1388102 4.508584 -0.5698365 1.1437372 -4.578033 -1.3796275 -3.4346468 4.4877357 4.1468 3.4876077 0.7574185 1.5211872 7.5775785 -1.6298107 -12.213171 -4.008409 -2.3081286 -4.671313 -2.4853187 -0.4298978 3.3780422 0.82209957 -2.8778634 2.1928198 2.6213305 0.79400885 1.1656135 0.44545284 4.2922025 4.6209064 -1.8228009 12.406488 1.8464357 3.1649797 -4.9345984 -0.18573081 2.433043 2.7737164 -5.5274405 -1.026647 -0.23396957 3.7640226 -8.499657 -1.1356261 -4.892475 2.6878994 -3.8479898 3.8659625 -1.857775 7.1705904 -3.6535192 1.7807866 -6.2402725 -1.8831818 2.0873365 -0.16612087 2.0789506	Adenosine 5'-phosphoramidate is the phosphoramadite analogue of AMP. It has a role as a Mycoplasma genitalium metabolite. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of an adenosine 5'-phosphoramidate(1-).
90657610	9.126442 20.629158 7.1710663 -8.838315 6.297984 -23.817413 -5.435851 16.297987 2.8471882 14.980608 19.43148 -14.558699 -0.26514342 7.203372 5.787451 -11.745916 5.7123055 0.9146946 -32.33628 11.578801 -21.396643 -18.303457 -17.750566 -18.608429 -17.56694 9.118237 4.364409 19.447178 -9.582467 -16.502602 -1.3191905 -4.0601263 1.3545015 16.272701 21.451305 9.809269 3.1012402 21.304552 -0.47086862 7.009162 -13.452216 -3.3685467 -3.7473495 -8.340884 -18.824163 2.2253165 8.280527 -0.25177372 -4.5973043 7.821097 24.235617 0.09218773 15.368691 11.912061 18.87842 -7.383562 3.0149877 -2.4624276 -9.1123085 -12.751153 5.7349405 -14.226716 8.214851 16.091383 -1.1666199 -0.23942244 7.743831 0.9836912 6.2199135 -0.4601601 1.1804826 6.3807554 -20.25349 7.520564 -2.3564765 3.0066738 -18.618284 9.035717 6.789574 5.7669897 -9.427629 -10.712662 -0.8215431 9.781602 2.9767833 -2.5071597 12.374088 8.569615 18.241789 -10.430764 -3.320353 0.9250911 8.2944355 2.1818142 -8.402249 0.44453865 14.968843 -1.568236 6.6727147 4.9120793 10.826843 9.135789 -11.563506 -1.3994538 -5.4392767 -1.7276152 1.2674294 -2.2151527 9.024482 23.453274 -19.352528 -3.8648696 -14.578499 -3.534344 14.813941 0.9451191 -4.2920985 1.4222975 15.762381 14.868133 22.706087 -2.7743998 -23.945261 -0.63820994 13.612218 -27.71892 29.765265 18.864569 -2.2445602 22.694271 15.721242 -2.571486 -18.007938 18.765623 25.515821 1.1029421 9.313794 -0.16618462 28.824125 15.572489 -1.5238576 -5.8274727 4.271174 17.401224 28.611254 -25.813751 -5.2728815 28.434713 -23.391926 2.4794838 14.237372 1.2614121 -24.375193 1.802647 -6.099313 5.238297 17.593143 22.168768 25.570427 -10.8975525 -16.161453 4.275516 -20.727825 -12.376708 11.561524 -11.624142 26.63851 14.346581 -19.472391 0.92935246 7.5357122 14.503842 10.448609 -6.2705765 1.1312407 -6.449748 26.161394 10.609354 -1.1767933 -8.186899 1.9612918 0.39234218 -7.9929276 -3.0474212 13.134228 1.1779407 -3.99246 -3.2373168 4.73753 1.7472209 14.329267 16.100622 1.9199958 -3.2544303 -7.037557 5.6681156 3.8202176 -2.0127416 -1.4052414 -1.010816 -9.961752 -10.696427 11.622479 17.364925 3.2260213 2.2755606 3.1827602 -3.7332559 13.593345 12.730349 0.8722597 3.0430012 2.2016513 0.6493457 0.1707229 9.59614 -4.9118905 5.391039 14.893879 -1.1999754 -3.483984 -5.460739 -10.515568 8.162149 -21.01578 -9.260617 -5.5352244 -1.0441384 -0.8393225 -0.6220784 -0.62001455 13.294063 -6.036787 -8.096063 2.478326 1.6622807 21.03645 -5.7492795 -3.4121912 -5.362507 6.993855 -0.7605766 -0.39499113 -7.789794 12.8695755 0.2637144 3.398926 -6.0525084 -4.7421684 2.2076845 15.844688 7.489035 5.599074 0.3526368 -1.4321256 6.636455 7.433102 -19.992062 -7.1221027 -6.193507 0.34757444 -9.398536 -3.8857877 -5.042051 8.056995 -3.5239456 6.6869636 2.3207715 12.431406 -6.8739223 -1.6203634 5.3857565 14.489873 0.34895742 21.230616 7.952137 -0.98463076 -13.087836 3.009971 1.8162327 0.63851297 -5.9622006 -10.35565 0.50057364 15.695239 -6.1667876 0.19044179 -8.741872 9.421857 -2.4445984 18.71677 1.5406101 15.689419 -6.470848 5.6907196 -17.208534 -2.1277227 9.570556 6.3048215 8.534218	Trans-dec-3-enoyl-CoA(4-) is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-dec-3-enoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a 4-saturated-trans-3-enoyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-dec-3-enoyl-CoA.
71627148	-8.068805 3.5527573 -14.640887 1.0882912 -4.627302 -11.096902 -7.6845465 6.9645844 -5.0119796 4.826277 1.9047151 -17.518026 1.3427712 24.276554 11.312971 3.7878604 12.86731 2.6013048 -26.314758 6.102033 -16.01567 -6.2091565 -0.102097034 -12.210079 1.1376776 1.5394118 -10.7902775 21.143675 -2.9025152 -3.9714258 -3.2880788 -3.2318668 16.47443 9.530062 3.7043977 6.141125 -3.8327851 2.7071927 1.189258 -4.645633 -1.5736759 -4.695975 -5.7440023 -14.46762 3.6262314 -6.684351 18.128544 -10.742656 1.013734 8.261677 10.539852 -5.655428 13.039362 16.5948 -0.8190105 4.080236 -17.228085 -8.092487 -7.64665 -3.3386018 -2.7679758 -0.10198568 -4.430508 -2.277303 1.0995604 0.84103256 3.9315012 1.9753336 -6.777593 11.70113 9.209152 1.1533749 -1.3196652 -1.9261552 -1.612664 -11.88109 -7.372264 12.683669 30.4904 9.776194 4.657583 -13.073461 -1.1040087 4.3790812 0.6603852 -8.899167 4.1395354 -5.88207 23.671621 -10.700363 1.3822999 -12.67502 -3.531043 -6.2982106 -2.004391 11.378804 -1.8625883 -4.8223352 -5.6710715 1.9540672 1.4400293 -16.275406 -21.446978 -8.1155815 14.649605 2.9055226 0.7036716 -3.686175 4.117302 6.6740108 -12.498687 -2.761975 -6.024315 -2.665924 17.608227 -6.7485533 3.2633827 -6.015977 14.15991 15.824081 5.7426186 -4.4385724 -17.821913 -6.687802 18.721193 -16.372091 15.551841 11.107245 -8.159227 14.391385 7.956146 -7.57754 -23.82114 0.5553269 23.69882 11.980735 5.5679755 -11.133111 7.183176 15.540175 -10.400189 -5.2071238 0.32047674 16.092325 18.20857 -5.211235 -6.74733 9.135709 -18.204895 -1.3073844 10.554937 -12.1139965 -36.64587 1.0373696 -4.0739655 -2.854145 15.623812 -2.2228432 -7.042372 -7.3036737 1.0602096 0.92399347 -14.091719 -5.3277984 13.120224 -9.270044 17.603247 7.520155 -1.274875 -11.99261 -4.5404387 3.534181 18.737976 -15.824413 11.125193 -7.402548 3.8621812 3.0993514 -6.7446914 10.6486025 9.315244 0.49164915 -10.706439 -13.108666 13.052147 -7.4651074 -15.985 7.02168 2.2058127 2.359608 15.964404 -3.0893347 4.2082033 1.6186581 -21.100113 1.1482224 9.778279 -8.981572 -2.4342134 -3.6714268 6.035299 -24.245226 14.822078 4.9449186 4.029965 0.31214887 -6.006774 -11.066642 6.652752 5.582253 -10.592623 22.451372 5.4280915 1.1440704 18.505566 0.40153947 0.39882258 3.716614 -4.7432475 -5.32204 13.375581 -24.989752 -8.208876 -2.4335988 -14.081085 -5.0015936 15.575619 -19.878132 8.247788 -13.841983 9.591369 12.622032 15.465508 0.37202707 -3.5026972 -2.440688 -6.1631203 3.9562018 3.492434 -4.9323545 5.9173303 -28.510384 -13.068021 6.5936284 -1.3141997 -5.3262763 13.3649845 1.8150989 -7.3104386 7.1169744 7.904756 17.243233 15.64883 8.306492 -10.776988 3.0739987 12.010965 -21.108433 5.66845 -14.042504 -3.619284 -7.657618 -12.599047 2.4311826 -28.548342 -0.8473528 -3.8633063 3.4849267 5.8619733 10.140886 8.151514 -10.84013 0.7718045 31.614237 23.714083 -13.982358 10.046 14.626687 -5.331356 -10.029004 -29.504086 -21.105267 -22.245037 9.733288 12.867977 -19.907555 -0.35693875 -4.487732 15.679497 2.707949 -1.0422343 -0.76046646 21.517769 -12.537953 9.04703 -9.913283 11.066438 1.9245102 9.648812 3.4435022	Bastadin 4 is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.
10167705	1.4688349 5.3606353 -1.8476706 -2.7522306 7.2334824 -7.336648 -8.153892 3.598679 -7.9747243 4.4997535 10.421528 -9.348707 2.9569771 14.517907 5.6300383 -6.343782 0.9782867 2.3283603 -11.451443 4.6140485 -2.511485 -3.458192 -3.1707077 -5.0075765 -2.2155974 3.3331723 -1.4265397 10.492096 -2.5218763 -10.066054 -1.4134421 -4.552252 1.8448004 0.88602006 4.295996 5.4145794 2.7961318 5.880883 0.57679206 0.4214429 -2.1761994 -0.5023704 1.8086944 -1.3636078 -5.411411 1.6022332 8.218567 -5.449425 1.4510897 -5.3182936 6.6289554 -1.8146126 4.941154 0.47309542 -1.752709 -3.7105055 -5.8303514 -3.1949637 -2.631472 -2.854633 1.9691966 -1.7982419 -1.6008024 2.6881151 -0.11388646 4.4342036 -3.1981246 -1.9400752 -2.6212935 -3.9138114 2.1071284 -1.3851335 -2.238856 0.28577203 -0.24432635 -0.8924967 -9.198115 7.8094654 6.015799 9.025397 4.366921 -1.1416186 0.54820126 4.6801243 -3.4117746 -0.10528481 0.58858407 -4.094464 9.961823 -3.0932817 -3.1277413 -4.8492846 5.819283 -2.146514 -1.3930795 2.9554508 -0.055065423 1.3731833 -6.3386126 3.4968042 -0.99579746 -3.5692294 -3.2507665 1.6720794 -3.6998653 5.0730543 1.8383663 -5.7586017 5.242592 6.3220725 -3.6059854 -1.0047573 -10.159473 -7.648609 7.8192244 2.6759596 2.0233834 3.7457955 2.441617 9.580047 7.7848773 -4.046658 -1.680836 2.958771 8.226496 -18.54807 9.630734 9.326527 0.8405782 5.7534437 5.3419814 -4.1804547 -7.4366307 0.5662099 7.8403983 5.682181 0.4052594 -5.803361 5.1694727 6.0550294 -3.1875958 5.950866 6.7783647 2.3794794 13.790202 -7.5569158 -3.162166 5.7333546 -6.375209 -1.1286775 9.077324 -7.2621975 -15.657279 2.457715 -3.476798 -0.21018007 -2.3548098 2.04178 8.801276 -6.30069 -0.2738525 6.1141663 -4.5633507 -4.6135845 9.494369 -0.7163039 8.43421 8.298405 -0.17544149 0.32866848 3.7799783 5.9805164 5.871425 3.8928185 2.830099 0.42249075 10.072718 -0.61856115 -8.380003 -0.49980292 6.8109393 1.203319 -8.505563 -11.836635 5.35667 -0.8461102 -13.251787 3.170301 -3.6875262 0.797747 14.501031 3.119835 -0.51882315 -2.118657 -0.8489835 -0.4240892 3.3347793 0.9672758 3.1765718 2.2572596 4.4737787 -9.122281 0.06634524 -1.2704303 4.537737 1.4779264 1.7452111 -8.309346 7.9497657 -1.1292624 -2.1740136 6.594547 4.312931 -0.13631648 2.549909 1.8668289 0.50462425 1.9589443 0.38421923 -4.807529 4.194092 -3.7969685 -7.8335137 -5.287599 -7.201217 -1.4563946 -0.5805428 -5.089873 4.4136996 -0.47699264 6.999075 8.010332 4.912545 -3.3912458 0.2909236 -3.5263848 -2.220053 -1.2000297 -5.463872 -3.7879639 -2.9956977 -8.462698 -4.963661 -0.7029546 -0.26010346 2.2958462 3.5197828 1.2792109 -5.1422143 3.4498968 1.8003346 13.362884 6.1825347 -0.5080003 -1.6197821 -1.2528331 5.496216 -1.190159 -5.5552177 -11.840709 2.7032924 -6.110728 -8.914115 -1.8234036 -2.3419464 1.5627785 1.3657017 0.9420624 3.070144 3.4415336 -0.65380424 -4.2844253 4.216421 11.201552 4.7146935 1.0385044 2.8889391 8.662873 0.55742806 -4.7591777 -7.913244 -2.8032634 -5.91435 7.3219376 3.8941047 0.47642538 5.7000103 -0.71887386 3.888635 3.4529834 3.9198759 5.3403964 6.3794136 -2.735726 6.9126368 -5.622673 -1.3825871 5.8781424 4.6350956 4.1867948	Po-Pro-3(2+) is an unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents at each end. It has a role as a fluorochrome. It is a pyridinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.
166839	3.752006 6.708573 -4.602653 -2.4761522 -4.875361 -8.761646 -6.384391 0.28871545 0.747533 9.868134 5.573315 -9.084135 -0.90353596 11.655944 3.9119475 -0.4783926 8.841144 -2.331733 -11.281204 6.093856 -7.79009 -10.645409 -7.778083 -1.8253078 -7.1915536 3.3962457 0.61664313 14.617773 -0.8710582 -8.364234 -0.7292881 0.54080105 -0.8124461 7.848886 9.560218 2.3606617 -1.8127805 5.4265776 -4.6327868 1.893187 -5.055975 1.4716562 10.239425 -3.804222 -3.705274 -3.6925552 2.699335 -1.7957015 -2.0374947 6.419679 6.766527 -3.3135326 6.8517723 0.09788972 3.7303917 5.037721 0.13091567 3.3866632 -1.6038762 -1.3187022 6.616423 -8.157718 -2.7828658 8.7774315 -3.7782924 -1.116513 3.5143085 6.6601725 1.5226792 -4.445334 -2.8115923 4.4620757 -8.222795 -0.02446709 3.6824412 -5.808272 -3.2406518 8.251708 4.210641 5.4812484 -2.253875 -2.6882467 -0.7090096 8.2105665 2.2788672 -7.6657295 5.2580295 -2.822373 12.815689 -5.3130746 3.6153717 -1.2004265 -1.1297878 1.0900966 -2.9327686 6.126174 -0.69461006 1.4996021 -5.368778 -3.1977897 -0.14526272 -8.61563 -10.198142 -1.1286258 5.892982 3.416813 -6.4052854 -7.309372 -5.357159 8.026261 -9.619862 0.9653603 2.0872085 -0.98831093 6.4553947 -4.5705132 0.13313833 0.11439915 5.6573486 7.6133013 4.7428255 1.8765823 -5.5427027 -2.3742397 7.5585136 -11.695653 11.113397 6.4143996 -5.5131073 8.237989 6.7897625 3.060849 -9.042904 1.0927491 9.352026 2.96396 4.9718328 4.1107097 9.231326 7.3098755 -6.2173457 0.58955723 0.39957285 5.355371 3.2405112 -5.945687 -6.8129597 3.474125 -5.373872 -0.046703722 -1.3126123 -5.467636 -10.352038 2.3400226 2.6055303 -2.716178 7.4647245 4.731993 6.337617 -3.0812416 -6.45711 2.677036 -6.948288 -5.223641 -7.909687 -3.1819787 9.672351 2.494549 -7.990787 -2.820503 -0.5569448 4.9153385 2.230955 2.745769 -1.3130137 -4.5831614 2.2445529 8.665767 -3.800752 1.0637184 -0.11547744 5.790317 -8.499715 -1.1625695 5.726025 0.816643 -5.9018483 2.2641625 3.0949683 4.9633408 8.326839 6.5423536 4.4675145 -5.905008 1.0381379 1.2935736 8.557185 1.8657482 2.4370224 2.9001594 1.4250736 -2.1209054 5.119498 7.5140667 3.799809 4.5842714 4.6976886 -2.2305129 3.7141879 5.802508 -0.19849338 1.7151177 -3.8183358 -6.4525576 2.8622992 1.296548 -1.5703726 -2.6140592 0.66707546 -1.8171864 3.382354 -7.15622 -4.8088226 1.9260927 -2.8772416 -7.0673733 -2.8044791 1.7095528 -0.3657964 4.1065183 2.6120648 2.358376 3.3294487 -3.71183 2.1234748 3.2679403 6.0237136 -0.48976177 -1.6521347 -9.093404 -6.671393 -0.90448576 -5.5227885 3.1674144 -5.3539743 -3.239867 -0.43420684 3.211333 -4.445027 -6.0338063 4.952544 2.0933034 -4.1125245 3.5019186 0.33728153 6.017363 6.878907 -2.3721225 0.3859094 1.9956833 -5.708563 0.072812125 -4.770942 2.3166964 -5.253294 -3.105543 2.411109 -3.5839539 3.6851137 -1.4016535 -1.3984605 -1.290657 -3.0743191 6.548602 8.874659 -1.0578145 -0.518335 0.048828952 -1.1485096 -6.717567 -9.274318 -2.9502316 2.0327995 2.455961 3.0521512 -6.5992336 -9.808184 -0.75675493 8.462773 3.3489058 1.7541806 -1.0393206 12.846493 -0.3810149 -4.23337 -11.2546625 4.144949 -2.5272427 1.7433174 5.531876	12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid is a 3-oxo Delta(4)-steroid that is 3-oxochola-4,6-dien-24-oic acid carrying an additional hydroxy group at the 12alpha-position. It is a 3-oxo-Delta(4) steroid and a 12alpha-hydroxy steroid. It derives from a chola-4,6-dien-24-oic acid. It is a conjugate acid of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate.
14535567	1.1414781 2.9055839 0.33781755 -6.986568 0.8586863 -4.8061666 -1.4213418 5.7484703 -4.6718564 2.4511347 3.3419867 -9.058548 0.30938256 -2.730777 -2.060134 -3.672929 -2.0829887 4.1266313 -8.54989 -0.31654364 -5.482273 -4.206235 -0.51283467 -12.778429 -2.270689 7.4533195 0.7821322 7.8600397 -5.517112 -4.8705044 0.86308545 -4.398691 -0.30890718 6.1639223 5.8849707 6.209179 -5.554889 13.165337 -2.9033983 7.5402775 -2.8467672 -7.991712 -0.71004295 -1.8909358 -9.918338 -0.4867604 -2.6096117 3.2366188 -0.6635105 6.850749 6.2649074 3.5112765 5.132479 5.695318 4.294475 -6.1935844 2.115108 -0.9687456 1.5247542 -3.2857718 -1.952921 -11.048915 1.7882324 11.946834 4.9055204 0.26340958 0.015059568 -0.50036156 2.3035874 -1.853621 0.24121764 -0.44388682 -4.285823 5.558165 -2.361825 -0.5920479 -0.8290005 5.1642528 1.3309013 2.0580537 -6.8304253 -2.2956545 0.3061204 6.403679 2.5173059 -1.708842 2.9745483 3.292823 11.281381 -5.152704 1.3713133 5.747955 5.1381016 -0.83038175 0.9994882 -0.41922963 0.5836853 -0.41754526 3.5267556 7.305606 5.0994453 3.7794821 -5.2039757 -1.6426351 -7.567048 4.786112 0.14944665 2.678055 3.1106226 7.9161024 -4.2472153 4.9672914 -7.4693117 -1.359236 0.84014213 -1.7447345 -0.73749113 3.985514 4.762422 9.493841 9.485214 4.5005527 -7.428584 -0.24985245 2.2945826 -12.159364 6.2023726 9.831786 0.038315274 4.061651 10.986937 -6.5764523 -3.78256 2.8022652 5.889437 -2.946775 3.8639455 3.213382 13.573972 -1.7353079 -6.9610553 1.325208 0.1179169 5.423357 10.243123 -14.63897 -5.505013 9.544445 -7.377393 1.5510174 3.03483 -1.3647896 -7.20771 3.618577 -4.6560626 3.437481 6.2127585 9.943161 12.956544 -0.2861481 -9.083934 2.2162795 -4.839343 -7.359015 6.185274 0.9348905 6.18767 8.564913 -3.4660025 6.3613114 2.8186607 7.877047 -0.99018264 0.4871432 -2.751038 -1.2927436 12.791735 5.1783257 -12.303874 -12.797547 1.7527698 0.2588768 -5.184097 1.6972125 7.3178916 5.067173 -2.8038385 0.9451618 5.3375945 9.461441 3.4231164 11.78217 -3.0652807 -1.4190035 -1.0487937 1.4712734 1.2343526 7.0082765 5.351834 0.98259926 -7.175487 -0.2035707 3.3154602 4.048416 1.2904701 -8.297227 1.3467505 0.23568779 0.74064064 0.539158 -2.6002514 -0.4831312 4.1114855 -8.648838 1.0879054 -1.5243951 -7.691316 -1.234603 8.522693 -3.570746 -3.382194 5.2638865 -4.9012585 4.8831744 -17.135967 1.8315594 -4.461535 1.6241918 -6.791659 7.891728 -0.14146286 2.0639246 -6.1090198 -4.164456 1.0460647 -0.06848288 10.114006 0.92330587 -3.873046 0.96908176 -1.697402 -2.7372987 2.712551 -1.9030255 3.8452795 2.5288231 1.8555173 -2.809187 -4.477953 5.775818 6.3344054 -1.1824338 -1.8862085 2.9953735 0.50500244 -2.8378534 6.1807613 -6.978646 -6.2596364 -3.4733806 1.1585467 -5.9338818 -0.34400246 -3.3140721 4.403082 0.4868946 1.7938277 -7.0328155 6.8506694 -3.601997 -5.1382585 -3.5333834 1.2728586 2.8360193 1.5560205 10.029665 -4.07476 -3.975268 5.2728033 -4.8893886 -6.1903315 -0.8746618 -1.8304102 -2.5287526 8.030846 2.8388567 0.35887966 0.52360684 6.5547833 5.0154963 8.272733 1.7422258 5.8308887 -0.95252395 1.8739008 -8.13381 5.383744 -0.73923784 5.1073794 5.408204	(19R)-19-hydroxyicosanoic acid is an (omega-1)-hydroxy fatty acid that is arachidic acid acid in which the 19-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from an icosanoic acid.
3985862	-1.8994024 2.4383163 0.3539324 -0.71319956 2.461357 -3.6081202 -3.7996945 2.289341 -2.311202 1.4182413 2.1882615 -1.9756452 1.6010278 3.7238696 2.4447465 -1.4426696 0.68579495 2.3727968 -4.161666 2.223003 -3.3862138 -0.8241747 -1.0430576 -3.7826734 0.25615928 0.14870062 -0.5764909 3.649162 -2.1292272 -1.4607639 -2.0800838 -1.9658207 1.3648527 0.17038843 0.8042774 2.0605757 1.3994027 2.7732468 -0.69229496 0.52997416 -0.6957145 -1.7191418 0.81381893 -1.8359565 -1.8466431 -1.0403544 4.291508 -0.17836279 -0.6860219 2.236815 3.5014696 0.17312166 3.0206802 1.4867663 -1.5688992 -3.156289 -1.1060814 -3.763002 -3.2486506 -0.23532452 -1.4167829 0.4913252 0.20870613 0.7822634 -0.46958423 1.9816092 -3.0299897 -0.53660977 0.2823422 0.31788722 -0.78772414 2.5520175 -0.8361961 -0.42414677 -0.8737231 0.05813724 -2.5775638 2.6696167 2.298634 5.5425057 1.4338233 -0.62756306 1.2891141 0.8889378 -2.5388129 -0.20774621 3.722055 -0.96735656 2.7460349 0.5386189 -0.29156232 -0.466047 -0.37117183 -0.21090108 -0.721958 0.15451664 -1.2858732 0.630175 -4.375937 -0.8898504 -2.1650984 -0.26642868 -3.198245 -2.3573136 2.545786 -0.109304324 3.1215718 -4.0832577 1.1934881 0.8905661 -0.112503126 -4.2782183 -3.0505438 -0.16176571 4.880057 -3.0688934 3.9876237 -0.09979861 1.3881333 3.9526265 2.4958644 -0.5679396 -4.7034993 -0.24645449 4.4595995 -4.9473963 2.358043 2.7352228 1.8144736 1.9929433 5.2660723 -0.56254447 -3.7822936 1.0824914 4.050136 1.8930689 -0.989555 -4.2414694 1.9450004 4.5942087 -2.9290497 0.29437274 1.2052915 3.555577 5.8557467 -3.1713989 0.5164781 1.0711634 -5.100928 2.7977364 5.018439 -0.50900334 -8.288873 -0.2652617 -0.8020886 -0.057739317 3.3349733 -0.072901785 2.076053 -4.3756003 -0.7599412 1.2987379 -1.759169 -3.7308502 3.5358834 -3.0346746 3.2856057 1.8244239 -1.7009149 0.006474629 -1.0575521 0.20787676 2.6994154 -1.698151 2.541665 -2.6879845 2.0849516 -0.25966126 -2.8200336 -2.7727957 6.626504 -0.27632904 -1.4195216 -1.3888912 3.7484944 -1.2012244 -4.02941 2.1459618 -0.4000875 0.5019787 5.9936438 1.086247 -1.7774308 -1.111398 -4.7217064 0.51025844 1.3855201 0.34720403 -0.23385185 -0.71048564 -0.3361136 -6.3134093 2.3458858 0.5709787 -0.7309447 0.5895729 0.72702575 -0.4230002 3.7128239 2.6795423 -1.6939795 4.9229817 0.9873618 -1.1088896 2.6816282 -0.243682 -2.4991539 1.5895151 -0.35532397 -2.7764218 0.93075293 -3.051682 -2.5475388 -1.5305966 -5.272115 -0.011580229 1.831785 -2.254475 0.98589903 -1.6261688 -0.4481904 3.5288472 1.4103389 -0.6808884 -0.7716868 -0.7869741 0.9040055 0.15430939 1.6192878 1.3716223 1.9631438 -2.820266 -1.9691111 -1.0489155 0.44627512 -2.1907473 0.58387107 1.112766 -2.389947 3.4911842 1.5233641 2.984626 1.4432487 -0.32437676 -2.9583647 -0.43434232 2.2543647 -6.083838 1.325877 -3.2088938 0.081114784 -0.9295614 -3.4483922 1.0783476 -3.025328 -0.4718113 -0.14940703 0.5067661 1.4232925 2.2303386 0.5621861 0.017692402 0.5814413 4.7821445 6.2783194 -2.5188317 3.0319083 1.9572855 -0.92130363 -1.6756096 -2.0172746 -5.3134403 -4.980889 2.7461262 2.9599767 -3.074632 2.3195086 -0.0765059 3.6105878 -0.9502646 2.0197709 1.6949921 3.6207864 -2.1065485 1.5038364 -1.3868363 0.20619279 -0.17772728 1.3468138 2.1909797	Tryptaminium is an ammonium ion that is the conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite, a mouse metabolite and a plant metabolite. It is a conjugate acid of a tryptamine.
5283361	2.4071758 2.9878438 0.82849985 -3.2607362 -0.017331809 -2.3013701 -2.7769783 2.7946186 -4.975406 3.5232048 5.555942 -4.4996777 2.3803427 0.13282712 -0.10290003 -2.9341326 1.7072872 3.5447304 -6.181023 -0.05353816 -1.9198304 -1.9532337 0.22972466 -6.1535683 -2.5324922 2.9800491 1.2824668 6.055944 -3.1510024 -3.489373 0.14827308 -2.3864503 -1.2361134 3.115397 6.1437345 4.39748 -1.4674385 5.6434317 -0.25668767 3.371933 0.11795575 -5.1260343 -0.3149735 -1.0440147 -4.2828207 1.763228 -0.52924037 0.7546388 -0.5971343 1.8907037 3.9995508 2.6436138 3.1245987 2.8420765 0.79827744 -3.336358 -0.96145236 -0.8243098 0.96331817 -1.8839002 -0.27392375 -4.5843067 -0.5712998 6.558656 2.9247217 1.141165 0.1475945 -0.3379628 2.813476 -3.802956 1.4700909 -1.749296 -2.6567285 2.2408452 -0.9724864 0.6998508 -1.310886 4.1970696 1.48182 1.6508884 -3.182106 -0.37682903 0.72840303 5.2762704 0.6766436 -0.38822737 -0.24595466 -0.2011441 6.19465 -3.6098554 1.8150228 3.598315 3.9326875 -0.9462049 -0.33819443 -0.38914588 0.18060422 -0.121330135 2.276547 3.223384 2.651071 1.5245266 -2.8250484 -0.27209568 -4.602519 3.7550228 0.57525045 0.6884494 2.712901 3.9567733 -3.1052322 2.3837333 -5.53619 -2.251298 -0.33931145 -0.15466136 -2.123513 3.5777946 3.5644007 5.4816327 6.8902144 1.1757665 -0.20084581 -0.20903501 3.1328108 -9.278263 4.4282227 5.5276227 -0.31658968 3.7345715 5.81913 -4.0109363 -2.441677 2.2192724 3.2400765 -2.065148 2.3849862 0.5544449 6.675778 1.3233628 -2.686335 0.81256247 0.7147634 2.480876 5.0826626 -8.0163355 -3.2175832 5.55502 -4.1407347 -0.77132547 0.18232398 -0.5399267 -4.180537 1.4862964 -1.2450399 0.61138695 1.1149296 4.5768795 7.889834 -0.48438418 -5.5828247 3.36621 -1.4959993 -3.5072637 5.156601 1.0820372 1.7706605 6.044769 -2.3498027 3.0083096 1.5724534 6.009494 -1.0462136 1.2457952 -1.7771181 0.8713348 6.6506653 1.6882316 -5.39889 -5.470461 0.90200365 0.91809547 -2.9605377 -0.05156309 3.3950934 1.8835213 -2.137065 -0.27833596 2.0409486 3.7128468 1.1275854 6.8228946 -0.21047574 -0.67706573 1.1374003 2.0416083 1.9966272 2.5491776 3.4871876 1.7726057 -1.9080498 0.1891506 1.3351938 0.8054337 0.8421178 -3.209234 0.5369599 -0.8373039 1.1999569 -0.4549233 -2.6787117 0.8114649 4.222863 -5.2135606 1.3244364 -2.580722 -1.4743762 -2.5022497 3.8107655 -2.3170311 -1.9642029 4.673219 -3.237771 2.0590255 -8.362348 2.3899531 -3.1659782 -1.0132953 -2.852608 3.5939767 0.5970997 1.1328082 -1.1506746 -2.197567 0.74588156 -0.46526265 4.350156 -1.6804141 -2.8280141 -1.752302 -2.1324172 -1.8231719 1.7841351 -1.4724197 0.5112732 3.2555842 0.37652385 -0.2268193 -2.5428603 5.4010534 3.112695 -0.22355628 0.13255422 1.1587522 1.3340896 -2.6048794 4.14442 -2.9326005 -4.0329714 -2.8903906 1.3463975 -3.2031956 -1.7087618 -2.9663908 1.6037999 1.0893488 2.635671 -2.90695 4.671044 -0.7423438 -2.7373462 -2.9686625 0.29110053 1.4407921 -1.161456 5.97282 -1.1386868 0.105633706 4.5029683 -2.676941 -4.7752304 1.3421606 -3.082886 -0.17659287 4.4535217 3.2049036 1.1649739 -1.0164593 3.6868246 4.6073384 3.5978007 1.6722239 2.461502 0.22006546 1.6813142 -1.7689395 1.9321653 0.55453396 1.7778736 2.268526	(E)-dodec-2-enal is a trans-2,3-unsaturated fatty aldehyde that is (E)-dodec-2-ene in which the allylic methyl group has been oxidised to the corresponding aldehyde. It has a role as an anthelminthic drug, a plant metabolite and an antibacterial agent. It is a trans-2,3-unsaturated fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a trans-2-dodecene.
10191345	-3.7964013 14.763668 3.0513206 -5.7137923 1.9023719 -37.141792 -6.1876354 4.4131565 12.863385 6.131851 12.524959 -18.628141 -9.685849 25.352583 16.702827 -3.3246648 14.233286 -8.97232 -46.784573 21.099922 -13.079772 -25.78002 -11.454482 -16.199678 -9.821812 1.7449802 2.2782788 19.707901 -2.4634435 -10.615177 1.500397 -2.3034248 9.414981 14.219273 23.935087 4.6441126 -2.8469331 14.982366 4.6753116 -2.4897425 -15.444367 7.409672 -3.988225 -9.712892 0.6336974 -2.7641525 9.79222 1.518431 1.8221413 33.12298 17.848705 -2.2269611 12.88493 5.6525984 15.226455 3.1025372 -14.264972 5.0331736 -7.616469 -2.2427237 -0.5144512 -10.188733 -3.500344 8.135822 -7.9285936 0.3173644 5.1662908 7.164512 -2.1873298 -4.790899 6.217156 3.3302279 -13.222097 8.39155 -3.8584132 -14.305016 -30.72796 29.867155 10.452096 14.953035 -8.280606 -15.094477 -5.0933046 2.8813534 6.6992755 -3.9155962 7.393615 -0.9244807 22.101463 -11.687114 -3.3153863 -12.260793 -0.92982787 3.3146255 1.4784563 -6.3896413 12.950908 2.8882465 -7.9779944 -3.1074748 10.880559 -11.614955 -25.316095 -2.7357423 18.428722 8.973482 -0.27028164 -6.28564 5.871783 2.5349574 -14.05027 4.386357 -0.46933323 -4.6673946 28.2798 -17.16987 -3.4915578 4.9745364 16.763092 19.270866 18.005274 2.6734333 -20.22474 -9.477925 18.387619 -34.13178 25.224604 17.702166 -22.212053 11.484791 2.9918096 4.7822886 -24.80309 17.538393 39.705963 15.076811 3.6474845 -11.951721 20.858946 27.159935 -12.845669 -1.6469673 1.9833603 11.323015 40.88389 -18.705982 -11.59761 19.061285 -22.258163 3.1885512 23.911238 -0.8685758 -30.409071 7.8484235 -7.057853 11.489177 27.526554 12.131867 22.59843 -18.300453 -24.180567 3.500105 -10.123838 -6.16297 21.080786 -6.100825 48.841682 16.597206 -14.610978 -6.7896347 9.844047 17.89432 17.9112 -5.1363034 -1.0216793 0.337386 19.88009 12.192106 -9.968491 4.160603 -5.8017097 -1.2735324 -26.52278 -5.8111134 6.2916346 -7.8497405 -5.7283053 -5.4863105 -0.05427648 -0.6769668 16.904652 5.1658306 4.9289117 8.890655 -7.592056 7.4484878 9.8605 -1.3848882 -0.32077664 -0.37992758 3.0756247 -13.974734 9.728531 19.203129 4.826495 -2.2971382 -5.9697638 -3.2264643 7.4418783 11.239922 -1.1767185 5.7606034 -7.4833927 -5.3093877 0.5020859 11.463364 -3.6680384 5.042885 3.806726 -13.6459875 0.12210818 -12.919461 -10.518061 7.1155863 -13.27373 -12.327704 -0.7979665 -0.41792148 9.718591 -2.8748116 7.368557 17.405846 8.227119 -2.1294534 -11.2253275 -1.321577 10.438874 -0.24211408 -17.298744 -11.679515 -4.037078 -11.379815 -7.8649526 -1.6230489 13.161907 1.1013131 5.3502665 -9.047238 -7.186465 0.17617017 5.6186147 13.851366 -3.4124398 7.456128 2.2516854 9.757937 4.8396974 -25.98348 -5.697598 -4.8442597 -10.323075 -13.946245 -5.8136744 4.6050777 -9.670353 -3.727742 8.382645 5.5512514 11.219977 5.604067 6.849523 -4.517572 0.50329536 16.689169 29.8387 14.912465 5.033314 0.19900799 11.518092 5.347078 -12.216032 -14.220964 -5.9142313 10.106786 17.528145 -16.099625 -0.91454434 -7.356981 24.355854 8.570122 4.05283 -4.5433083 29.90281 -3.8166502 8.59732 -22.157242 1.8695424 -8.358948 12.140375 10.271191	Quercetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside]-7-O-beta-D-glucopyranoside is a quercetin O-glucoside that consists of quercetin attached to a beta-D-glucopyranosyl moiety at position 7 and a alpha-L-6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl residue at position 3 via a glycosidic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a quercetin O-glucoside and a cinnamate ester. It derives from a trans-4-coumaric acid.
91854388	-7.4973984 31.477818 18.347599 -0.37695235 4.1520205 -80.881744 8.250388 -1.7576766 50.21155 15.507274 -4.082018 -21.224539 -39.83589 31.094519 21.634396 -11.876387 21.134438 -32.688686 -98.12821 46.17866 -22.432709 -57.274075 -43.925404 -19.99279 -39.248478 10.583271 8.055823 23.471872 6.851891 -21.962366 8.242015 -5.4077644 12.938144 34.723858 70.46188 -2.2846322 -19.755173 40.625076 8.711908 -1.020246 -47.13547 13.952266 -8.805436 5.4377546 -11.247795 1.7297187 -3.9396334 27.489758 -3.736488 83.93168 27.587263 -12.273873 39.048504 3.3672519 60.5555 1.7922401 -16.289232 36.713345 -15.52773 -7.7551584 15.628024 -30.348875 1.0098724 22.717594 -22.258383 -3.1505349 14.75045 16.91278 -4.519989 -32.708755 2.5796347 18.969124 -34.93547 19.963074 2.951429 -25.49429 -65.35626 47.728592 -6.825964 9.086784 -32.832798 -28.705572 -19.54022 9.884571 20.07381 -6.152019 37.935394 11.40356 29.716997 -15.775124 -3.3446352 -3.5131176 -1.9364321 9.452142 -4.8895955 -22.586666 33.87498 13.157615 0.777832 -14.422029 37.14255 -2.2071183 -54.53651 -1.2217343 37.805794 18.908873 -0.42722088 7.4511404 7.920101 16.421383 -27.164785 26.325361 19.679836 -9.908327 59.239613 -37.647842 -19.431604 18.026293 42.70864 31.17862 39.864025 13.3067665 -49.154537 -14.455132 23.185741 -80.03709 61.64302 30.633923 -50.2227 31.181128 -1.585675 14.121943 -44.443142 62.24704 86.805466 20.342453 23.841198 -13.128494 56.39737 53.94793 -34.71709 1.3524711 16.929241 15.188745 89.164116 -26.776808 -32.322643 63.411015 -50.361523 10.8293 39.280212 16.77717 -36.94601 13.504182 -2.5006723 27.717802 72.838905 40.286003 77.0585 -16.793465 -71.207 4.886087 -32.785564 -1.5853442 24.05853 -9.782634 114.590096 28.327122 -39.48151 -0.7659054 31.845438 43.591545 32.54671 -12.688323 -12.282336 5.3440676 48.7378 46.049126 -10.810083 -4.7173295 -44.611465 10.204671 -39.59265 -0.64415514 5.4453235 -15.885243 15.967459 -35.288174 12.403888 -6.0814066 25.321175 21.524714 8.288988 28.235355 3.2050748 31.54128 5.3098955 3.583108 7.614136 8.988253 5.3693247 -5.017434 22.394205 52.851585 23.386328 -4.74224 -13.171485 2.0362449 -2.8231196 34.023045 8.958743 -10.380416 -33.423325 -17.22103 -22.48796 32.912666 -8.117752 2.0522387 20.091213 -27.708717 -10.659894 -8.094702 0.538987 37.651127 -14.999186 -40.785233 -39.855858 9.738395 21.675844 16.663424 2.2905397 10.165445 14.2135 8.019306 -10.886397 4.6090117 47.70917 -2.5275583 -55.03855 -24.530437 -15.413605 -9.209486 -2.970847 -7.2263436 35.39647 11.06743 5.1147094 -29.945536 -8.917542 -8.171265 12.153482 13.083672 -26.745432 22.171663 29.458958 36.2132 -1.5717566 -60.824497 -28.648542 15.43351 -31.00648 -25.034994 12.234741 -3.3618083 8.857407 -18.676907 29.731966 19.509846 36.869343 -6.376726 3.782691 4.5034504 3.1116977 1.5712075 62.69458 59.428993 -4.253115 -28.314589 29.148842 25.142628 6.4056835 -15.19839 6.0933423 -0.7356781 39.776287 -35.51626 -24.523823 -18.82861 48.594696 14.341346 15.205844 -21.527712 69.82558 -4.1305456 19.870075 -55.655983 -9.127273 -16.310299 32.54967 15.23636	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc is a ten-membered branched glucosamine oligosaccharide consisting of nine D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins
10686	1.6761005 2.9455938 -2.6266525 -2.326409 -0.8724755 0.052261204 -2.486776 2.2533984 -0.33546215 0.6651679 3.0235608 -3.4533942 1.3575994 6.932205 1.2860096 -1.8908725 2.9452124 -1.2461151 -4.59441 1.4965314 -0.4536938 -1.165401 0.39400333 -1.370432 0.4365352 -0.47193477 -0.20332238 3.8401895 -0.983655 -2.9869552 0.35514355 0.46365386 1.4796051 2.7465663 0.26479572 3.8022373 0.64313203 1.6572632 -0.7752574 -0.33053574 0.47293073 2.0875404 2.4055274 -4.3097425 -1.1520195 -0.35289192 3.7572527 -1.2712045 1.4325445 2.0556653 2.2037904 -1.5472554 0.5314272 2.289542 -0.82552886 -0.8747189 -0.3080117 -3.7403216 -1.4675124 0.6281227 -0.0682005 0.06951405 -0.38028395 -0.1179142 -2.128874 0.7803016 -1.3847235 2.6504498 -0.63978755 -0.007251352 0.6320321 1.142245 -1.3668619 -1.8267244 -0.30542007 -0.7226193 -1.9048097 1.6362671 3.9870882 3.0094283 1.166134 -0.9634607 1.8098215 0.950092 -1.4127604 -0.6257631 0.7731157 -1.5844548 2.010455 -2.314527 -2.0213773 -0.9279334 0.5918483 0.34940502 0.189277 2.0978825 0.5586073 2.045309 -2.1816587 0.51810074 -2.1173925 -4.7294703 -2.2591658 -0.24708892 1.688644 0.35720623 0.301678 -3.4143674 1.6077713 -0.2978077 -1.2507025 -0.3045074 -1.6624504 -2.4625661 2.1922662 -1.7872591 3.0808113 0.6272878 -0.5849155 1.837681 0.6794607 0.860638 -1.43649 -1.8498914 2.633596 -4.062591 2.2821522 -0.3229182 0.36011872 1.4755918 2.4650943 0.94792694 -3.7499244 -0.095068544 2.1895368 1.1327734 0.102638155 -0.037851572 1.9423155 4.5069413 -1.1572162 -0.94639206 -3.2733052 1.0576551 4.363749 -3.6474352 -0.8561946 1.7079124 -2.5465183 0.60241944 2.1641243 -2.0339727 -6.726354 1.086012 -0.6104732 -0.80337363 0.7852457 1.1579205 -0.32863945 -4.0629907 -0.6056213 -0.4230382 -2.755049 -1.3658961 2.0786564 -0.64392114 2.297615 3.7069812 -0.96864 -0.47618395 -0.41423282 0.011721067 2.866974 -0.06361062 0.34579763 -2.131996 2.6974316 2.118116 -1.133079 0.16435635 3.3860383 0.67219186 -1.6807007 -0.41892388 0.53568184 0.2518312 -3.7863526 1.5267949 -0.82016766 0.71279454 2.4698954 0.060374483 -0.99088997 -1.8119749 -1.943022 -1.881038 -1.1472589 -2.0183403 -0.00019073114 -0.20850658 -0.2062144 -2.83851 0.23356046 1.2286286 -0.52138245 0.8560576 -0.17743152 -2.0358436 3.4403577 1.6635153 -0.94052696 3.5373166 0.67333794 1.6700248 0.86884856 -0.39439067 -0.24346223 2.8814008 0.40001833 -2.0778108 0.22583102 -3.0003393 -3.7107682 -0.7882383 -3.278102 -0.44096118 4.058652 -1.2250125 0.44254506 -2.7974925 2.3262682 5.5864615 0.37506852 -2.0372608 -1.2574844 -0.539106 -1.6440139 0.44937453 0.8209019 -0.23815748 0.70390093 -2.0218217 -1.2486814 -0.05894772 -1.6583899 -1.6442994 1.7283574 0.8021338 -2.4837844 1.0982494 -0.978085 2.7463741 2.0340164 -1.5333363 -1.1475631 0.07050556 1.3522143 -0.43767107 0.22659993 -3.4924984 -0.23231426 -0.08987334 -2.4920635 2.0622032 -3.7017856 0.59102774 -0.6221833 -0.7472504 -1.8759153 2.1456802 0.86597395 -0.434161 1.0571804 1.9260526 2.3148153 -4.0517864 1.9968786 3.300577 0.62420785 -0.54706746 -3.424188 -2.848844 -2.4162676 3.3868268 0.8439557 -1.5847663 1.2041146 1.0464112 2.4018588 -0.026235558 0.1295365 0.89119005 2.8213289 -2.850716 -0.41643757 -3.0903015 0.124772154 1.452309 -1.758115 1.4282794	1,2,3-trimethylbenzene is a trimethylbenzene carrying methyl groups at positions 1, 2 and 3. It has been found in Centaurium erythraea. It has a role as a neurotoxin and a plant metabolite.
9542998	4.2162676 22.96663 3.367202 -7.947402 6.395037 -29.219925 -4.4640546 15.590249 3.2750175 13.739389 15.411165 -15.691606 -0.8424732 10.934528 7.195311 -8.594762 8.951656 -1.3309258 -35.90526 17.581688 -21.984058 -18.078503 -19.182251 -17.966738 -15.915022 5.4193554 4.4574976 19.723629 -7.44342 -15.9670515 -1.8529845 -0.59023947 4.1933985 15.973371 17.737223 9.391879 5.537996 18.552008 0.76903254 4.6147146 -14.499349 3.4804323 -3.5594687 -8.650003 -21.00125 -1.4913489 9.922236 -0.24816924 -3.4620385 11.510599 22.279737 0.65272665 11.510553 12.096265 16.927624 -4.8293686 2.1652632 -2.0926738 -10.036085 -12.862674 4.1837797 -11.717418 12.488276 16.848314 -7.4857826 1.5178765 5.8273745 1.733527 5.2528796 5.5910573 0.3165297 10.7495985 -22.17319 9.352658 -1.3798145 1.9864014 -19.095358 10.431823 6.1471877 9.641151 -7.9988203 -10.6392975 -0.5288774 9.431796 1.4244671 -4.583114 13.222373 5.838119 17.761982 -9.537654 -4.6779246 -5.138533 5.825254 5.358194 -6.0777993 0.6037108 13.209156 -2.7914274 0.8330649 1.3251969 8.984502 7.8504734 -13.624599 -4.888097 1.1374825 -3.5211618 0.16812108 -1.3304162 6.957636 21.464968 -17.933235 -8.059557 -14.129045 -3.1474328 15.1253195 -5.0937786 -0.03537847 3.6330974 12.673997 14.502499 15.227138 -1.1378726 -27.66399 -0.9681019 13.890863 -22.112362 29.414516 17.97348 -3.7182183 18.446585 15.338006 2.7567894 -21.018723 20.28231 28.59077 1.1000401 4.9858136 -2.5198684 28.327501 16.571651 -2.5012293 -5.634113 4.552573 18.997103 32.131886 -25.452524 -6.394535 25.2181 -25.123732 5.5519314 20.04603 -3.1806862 -28.86525 4.818468 -7.507263 5.986507 21.985806 20.469553 23.82333 -15.019052 -15.376937 0.7448711 -22.9723 -11.424995 8.374723 -13.47053 36.51235 11.966298 -16.31715 -4.0358033 5.118405 10.548236 15.968878 -6.016989 2.6090114 -8.4671335 27.661797 9.939188 -5.579057 -5.6286755 6.089267 -3.9303055 -9.564171 -1.1244743 17.641668 3.0971992 -5.6318407 -2.6620772 2.4228432 -1.554796 20.255638 10.591076 4.1981945 -7.9010887 -7.5090876 7.086106 5.2327437 -3.0210912 -2.9864223 -3.6454413 -9.016802 -14.139767 12.739334 17.379522 2.5315294 3.4587474 3.9537208 -3.691066 15.533795 15.403965 5.903622 7.764319 0.37673807 5.3558564 4.0673285 12.4959 -9.001684 9.411658 13.296469 -2.484222 -2.9823852 -11.393676 -10.29377 8.3368845 -19.646252 -9.626191 -3.3043294 3.0926256 0.7926606 -2.3707376 0.9245282 16.189835 -6.8527765 -5.5236435 -1.2157174 2.3735003 15.711563 -3.8059053 -3.5183897 -5.6884665 6.163548 -0.7186995 -3.0046217 -5.1267114 11.858484 -5.279567 1.1306202 -9.550383 -6.917215 -1.1968311 15.317666 11.444526 5.5241346 0.32174933 -5.324535 8.354114 6.6756077 -21.922007 -3.9896927 -3.8646424 -4.0352073 -10.962365 -5.9803524 -1.1532104 3.2002642 -4.2434483 8.509935 3.4042282 9.02011 -5.5551066 0.53594255 6.084936 13.625008 1.2197948 27.394117 2.9701955 -2.8797941 -11.348498 -2.2776525 1.4908023 -1.3581594 -9.252234 -9.07866 4.0774317 13.732339 -11.669259 2.4596648 -6.134835 10.990384 -7.083637 16.62655 -4.8544545 17.208456 -8.416276 1.6651103 -19.33302 -2.4776163 8.12956 8.024216 9.193311	2-benzylsuccinyl-CoA is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzylsuccinic acid. It derives from a coenzyme A.
72715767	-1.5005718 12.619846 -4.280983 0.24725613 -4.400144 -23.783928 -3.7223725 -0.7840958 13.053032 15.040942 6.2831535 -8.676149 -13.82766 27.596987 11.016391 -1.5477803 17.434742 -8.432198 -45.103905 18.401482 -11.675787 -31.041475 -18.44823 -1.1794858 -15.050959 7.226038 -2.5155735 21.426624 3.974858 -17.064087 6.9465747 -7.251242 -1.7889184 18.072903 34.24213 -0.5154731 -8.798881 21.678352 -8.742404 -6.3159404 -17.047081 9.4027195 5.421283 -8.169617 -3.8942442 -7.9911013 1.0285895 2.8037832 2.6756623 31.444471 14.398499 -13.501642 21.275627 -1.4190125 20.743736 6.471686 -11.012403 11.550832 -11.459818 -0.21729681 8.244335 -9.464676 -4.208121 22.148472 -7.834699 -5.6522417 8.450484 13.565584 3.4265988 -15.16073 -5.0757856 4.1876864 -21.74005 6.4866376 6.2042556 -10.545442 -25.068537 22.9538 4.897246 13.2786255 -16.530779 -6.3854 0.12481195 10.966847 6.7596993 -8.550054 13.468993 -7.160817 18.78448 -12.950737 -2.2997136 5.88422 1.5313237 -0.0050875843 -8.192649 2.1072462 6.3426843 7.3757577 6.0835266 -11.535501 12.781011 -13.51992 -21.085123 1.430523 18.592186 11.769095 -2.0946896 -12.384791 -4.94655 12.550647 -17.354649 4.7588716 -0.4476815 -6.102156 26.393398 -12.689068 0.6106337 6.4968057 16.529593 11.812209 14.84019 7.5249248 -14.852865 -4.610073 16.685385 -40.963783 31.439074 9.653987 -20.257118 18.290709 8.014188 2.2224586 -26.741064 23.65697 35.23476 10.573636 14.805308 1.8432267 21.464966 27.999638 -11.643996 -2.9818723 -3.1271038 4.65516 25.232656 -7.058015 -11.547722 24.034912 -23.456625 1.1278391 9.654008 2.7865953 -26.4871 5.54356 -3.6930385 2.3691175 28.127815 12.047792 26.5232 -14.133691 -27.810259 6.0760593 -14.768195 -2.128747 6.9903727 -2.99565 39.182594 19.566565 -24.69748 -3.214359 14.947053 25.545135 7.837031 1.8961583 -7.2883945 -4.516813 14.039516 19.056986 -3.9906082 0.9342103 -14.991604 7.221136 -18.84557 -3.2404027 3.4532757 -12.522516 -6.470412 -2.203115 6.9261985 0.19615225 8.449099 11.74145 3.489398 9.374827 6.672973 5.8380747 7.06251 -0.024116725 4.7380795 10.154587 2.6045144 -6.281679 9.914 23.534828 11.070677 2.8586655 -2.157903 -1.2354679 -0.10539337 10.373862 2.8452334 -2.685488 -6.363341 -15.275326 -6.179328 11.1664 3.607366 2.0771585 0.2246446 -9.960742 -2.122668 -9.518419 -1.722775 12.505053 -10.008976 -16.947828 -16.620476 0.9788628 6.057076 3.679003 7.058796 4.98863 9.404116 -2.0524821 -4.407291 1.336051 16.69447 -4.8122683 -20.799547 -17.253584 -8.551876 -3.5839913 -5.812699 -0.78867376 6.092833 0.34162933 3.0466063 -4.8186693 -3.8645506 -12.868646 10.359209 6.8110423 -9.165544 15.586478 11.399239 12.002964 8.021618 -20.772814 -7.9513702 6.088571 -14.945119 -3.5710132 -9.26756 -7.1282563 -4.1483145 -4.112231 9.090548 -0.34767714 15.51509 0.99991345 1.8880692 -9.077093 -1.135547 1.9989568 20.219591 8.970775 0.23090506 -4.190906 8.833908 1.5203799 -12.881854 -9.7322445 -0.81864125 11.709371 12.172765 -16.952011 -13.43929 -7.0890174 24.381895 9.639018 -1.153044 -13.190722 33.60589 -5.0873203 -0.50691956 -26.587671 0.9634004 -7.6729546 6.5128245 12.488926	Macrocin(1+) is an organic cation that is the conjugate acid of macrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a macrocin.
14123398	4.3002357 8.450972 0.91297406 -5.8939276 -2.1332955 -5.5688057 -5.914903 2.9262862 -9.151523 6.796999 10.259041 -6.557392 4.5646963 2.3428795 1.8707504 -4.174144 5.169706 5.309343 -12.640519 3.0746932 -2.22566 -3.5091207 0.0037247539 -9.597646 -5.607003 5.09512 3.9583037 11.324537 -5.70485 -6.5700035 -0.4933625 -4.42887 -3.2485843 5.324271 12.322355 7.7089796 -0.34396574 7.8093486 -0.6072803 5.327241 1.4314718 -6.953695 -0.95478296 -0.7222692 -8.396727 3.5128791 -0.6256851 1.7926902 -2.5416882 3.1350594 7.1489277 5.724908 6.035376 5.919883 1.3013653 -4.9911957 -1.7676301 1.0076315 1.6705422 -5.110577 0.6740815 -9.100688 -0.41096464 10.876934 2.7095 0.81637377 2.418826 -0.6213659 4.651164 -8.230798 5.1891394 -0.9482789 -5.5010977 1.5673717 -1.4909943 2.7187152 -4.1971073 7.6544476 3.9017708 2.9656997 -4.3709083 0.5649763 2.5507603 10.183269 1.5721807 -1.9596931 -2.1494083 -0.5297538 10.392013 -6.748165 2.9004624 3.0644867 7.5362463 -2.0608573 -1.2951676 0.9138493 -0.9599458 0.30937266 0.75239104 3.3822303 4.407905 0.7372022 -6.009134 -2.3732336 -5.9973598 5.82893 -2.114478 2.1332085 3.993038 6.1494064 -4.99707 0.62872636 -10.860471 -5.138836 -1.4573632 0.84088695 -6.874605 7.481247 5.6577024 9.700582 11.837365 0.80563694 2.5940692 1.513283 7.554442 -16.26403 8.33145 11.920796 -4.84541 8.172347 9.782061 -5.6848145 -4.3281603 2.0368438 7.797158 -5.553107 2.431444 0.5065867 12.305995 3.2400928 -2.89084 0.8636642 2.7641404 5.286788 8.549093 -14.921763 -4.3198137 8.192433 -7.3713446 -1.0657661 -1.4943666 -2.665442 -10.134781 3.530234 -0.9046132 0.2912602 0.30752388 9.002226 13.488271 -2.4478798 -10.677651 6.5769143 -0.41987032 -5.284168 8.374287 0.6908635 3.6347716 9.401485 -3.0017169 5.3070173 -0.11174794 8.873035 -0.8010397 2.86722 -2.2385108 2.9545953 12.212953 3.6963751 -6.7006073 -6.2045608 1.6616473 1.6887686 -6.9404254 -0.065024205 7.0613437 3.6705723 -4.7053275 -2.0465074 4.0176206 6.827553 2.7968314 11.15695 1.006411 -3.2659488 3.5954282 5.677118 6.5433664 3.6062531 6.1253123 1.9886951 0.1739504 2.061177 1.6384994 -0.28279662 2.71898 -4.6911564 1.091993 -5.033985 4.1155252 -2.2261884 -2.0040166 3.0904143 6.9333496 -8.572887 4.524226 -3.854348 -0.24154058 -6.379684 6.5943456 -4.0811048 -3.24394 8.885175 -5.1032276 4.594867 -14.92757 4.3600445 -7.6366773 0.11996858 -4.1543965 6.009 4.037934 1.8235586 -0.25301605 -4.4256253 3.0437534 -1.6999801 7.671483 -3.3919744 -7.180098 -7.2055945 -3.6048548 -1.8092982 1.9072869 -3.473179 1.1306242 4.8048654 -2.7036738 -0.5476971 -4.806112 9.897632 8.151922 1.3910131 -0.7072406 2.783234 3.0045838 -5.7992034 9.726538 -2.3329294 -8.401613 -5.0892706 4.686301 -5.519284 -3.9730635 -4.0895677 2.1411405 3.353507 7.9559426 -3.9255614 7.8647585 -2.7073774 -4.353975 -2.330801 -0.06572962 2.1121225 -0.57880414 11.677722 -1.3891664 1.7656803 6.586657 -4.8133807 -7.755014 6.0046296 -3.1270776 2.0433438 7.4929295 6.119623 0.66365856 -2.8751798 7.651996 7.356863 5.791859 1.5369924 4.913967 -1.7732515 2.3842225 -1.8292559 2.0109565 1.8674307 2.6110175 2.1978621	9-HETE is an HETE that is (5Z,7E,11Z,14Z)-icosa-5,7,11,14-tetraenoic acid in which the hydroxy group is located at position 9. It has a role as a metabolite. It is a conjugate acid of a 9-HETE(1-).
50909804	-11.349227 24.37378 12.433769 -2.6221173 1.9094179 -69.66708 8.915879 -2.9702604 42.637234 15.386668 -1.9128773 -16.19429 -36.12055 25.490911 19.732294 -9.0963545 20.441654 -31.82395 -85.865654 40.187073 -21.716202 -54.752934 -39.209854 -15.94153 -32.256886 8.236387 7.8539176 22.591927 6.493388 -21.691967 9.500457 -6.7587776 9.325815 31.209475 61.724594 -1.0205724 -18.61411 36.86291 6.8004117 -0.08348446 -38.74571 14.979275 -7.9701653 2.52064 -10.015269 -2.0581803 -4.404698 24.562334 -2.3366234 75.61563 25.426968 -11.851352 36.743576 4.0694656 56.282192 1.7049596 -15.119851 36.10764 -14.362452 -6.4035745 15.355525 -25.382967 3.1539502 20.212269 -22.420757 0.025557071 16.38442 15.643919 -1.6652465 -27.503563 1.306949 15.496916 -39.74719 16.422916 -0.20771465 -24.71292 -63.112694 40.00294 -1.6752853 10.418583 -36.94225 -24.19738 -19.068008 11.467063 20.827179 -9.26769 30.882147 7.703841 28.209242 -12.393427 -6.182208 -0.13156983 -2.1051805 12.470495 -8.091772 -17.259125 29.531801 10.570145 3.188497 -14.26344 35.70307 -5.358026 -48.07306 -1.3607663 33.982906 15.867808 -5.5324025 2.3337243 4.344037 18.701715 -27.477709 23.193651 13.429444 -6.415622 51.939674 -34.458157 -13.932499 19.54414 36.705856 27.88456 32.73338 13.184514 -38.621555 -13.233272 24.428713 -71.329216 60.128212 27.57463 -45.80807 28.428097 -0.5183592 13.883483 -46.199123 61.19342 75.23128 16.562523 17.301916 -13.339585 54.44766 50.10272 -29.981138 -1.7697812 11.613729 14.867252 76.545654 -25.863428 -27.248074 57.91853 -46.106365 7.0705876 30.034267 15.767651 -33.49469 15.101103 -0.54428554 18.72362 65.51414 34.82531 69.91645 -16.715633 -65.76836 4.6202674 -30.760595 -0.560304 20.627003 -8.709204 98.738815 28.868526 -40.89314 -1.3570278 29.598059 41.593395 27.443293 -6.288406 -12.165108 0.9930538 44.176125 45.144512 -11.404113 -8.2221775 -39.292625 8.332295 -34.937263 0.6863981 2.5261998 -14.4470005 8.561098 -27.383982 13.102632 -3.0455914 22.502153 19.187523 9.685728 24.47841 4.838258 23.610596 6.2029066 2.5931308 8.170796 9.000064 3.7926779 -5.2350416 19.849726 49.782383 18.741335 -2.622367 -8.905168 3.379006 -2.0867977 28.12113 6.750435 -10.894584 -27.271708 -15.039681 -19.078417 30.214052 -5.848248 1.0803629 15.019732 -20.625378 -8.229737 -3.2392714 -1.4656502 33.11077 -14.957489 -34.243866 -34.81062 11.759023 16.723356 18.072016 -0.20614152 9.521095 10.024761 4.424617 -8.741297 5.304497 37.692627 -3.795825 -50.336384 -22.829762 -11.349893 -3.4501357 -2.034965 -9.376192 29.78268 9.224119 7.207693 -25.615145 -9.180858 -10.079613 12.785696 11.575689 -23.294071 22.19447 22.529043 30.016659 0.6777902 -51.690548 -21.683681 15.561552 -26.802422 -21.22215 7.703496 -5.680135 7.3747654 -13.543684 24.151258 20.54201 37.078156 -7.5160766 4.276293 -0.85528207 4.7817063 3.3535933 53.694336 47.275806 -6.970817 -23.668758 25.920895 23.666891 -0.24142939 -10.631157 9.163598 3.6205726 34.194202 -31.64642 -21.785852 -15.046639 43.984386 11.834348 16.961637 -22.089762 61.16136 -7.1495657 14.496579 -53.454315 -9.889159 -14.570186 28.565594 12.65268	Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a trimeric branched amino oligosaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages. It has a role as an epitope.
57339305	3.9548097 8.864342 4.398023 -16.446863 3.78143 -12.535196 -5.4399695 12.081794 -11.967003 6.087913 11.585257 -19.91304 0.4236614 -6.7399354 -4.6383243 -7.507211 -5.938184 9.157183 -19.830324 -0.59938216 -14.544016 -9.6472025 -0.19315696 -27.753048 -5.239455 17.136658 2.8609626 15.014996 -11.735809 -11.650017 3.8858202 -10.999232 -2.5588052 12.388058 13.422816 13.028567 -11.841567 28.10791 -6.986012 16.334627 -6.079425 -19.53051 -1.9331968 -3.9559681 -19.993227 -0.6581148 -6.1277695 8.581001 -1.9050943 16.09738 14.528149 8.487405 11.24072 11.21599 10.949047 -14.139499 6.3114944 -0.30291116 1.2479393 -6.3496494 -4.583275 -23.568123 6.3779397 25.554523 12.040687 1.3953304 -0.24217623 -2.8601952 2.9888844 -3.1569388 -1.2833351 -2.914116 -9.2492285 12.36496 -5.8611455 1.271318 -1.825463 10.506019 2.457963 3.3771908 -16.365843 -4.948752 1.628125 14.355292 6.1026754 -3.562719 9.784951 7.7437773 26.248564 -9.760423 5.3961225 10.95792 9.49955 -2.5145264 3.8417616 0.3545742 1.3470001 0.791529 8.505897 17.179895 12.190175 10.967267 -10.924619 -3.5597563 -15.306208 8.1817665 0.79457045 8.511718 6.7391443 17.984472 -10.794503 9.407694 -15.813709 -3.2204452 4.941376 -4.576413 -3.997828 9.390739 13.350601 20.416128 22.905628 10.187391 -17.877235 -1.008349 7.465747 -27.461693 14.318884 23.611885 1.570144 10.861779 24.107494 -11.4227295 -9.216019 9.855631 15.0268755 -6.622196 7.845149 4.770938 28.76187 -4.0552063 -15.167478 1.5268171 2.477459 11.495099 23.977676 -31.099564 -9.997172 21.416979 -16.20373 3.1058464 6.970194 -0.29898423 -14.2589245 7.6092944 -10.090782 7.3961535 13.3285 21.218544 29.011696 -0.8076454 -19.033718 3.518245 -12.271095 -16.138178 15.6089 3.8952181 14.778325 16.140862 -8.304032 15.429926 6.709392 20.45657 -2.564907 -0.19172277 -6.594749 -1.712384 30.083586 14.572754 -28.058887 -31.118818 1.8569044 2.0338001 -11.03565 4.955516 15.489917 9.171505 -2.7483027 0.6318686 13.615289 20.04192 5.659669 25.667192 -7.171427 -2.2427118 -0.7159734 3.9607453 1.133952 14.440557 10.147258 2.0215464 -12.72418 -1.5801718 7.7973404 7.089777 5.28118 -16.677908 0.7527612 1.4712367 1.3404108 1.5160897 -5.1719966 -2.8253164 10.244473 -16.72651 -1.1734037 0.6799943 -16.389416 -2.2774923 17.713577 -9.117208 -7.232114 11.452121 -8.7107315 10.06687 -36.583683 3.657054 -11.17326 1.5179987 -15.3215475 18.226574 -1.0586743 3.932513 -12.394613 -7.8319335 3.1439695 -1.4111228 21.484108 2.1782327 -9.644416 2.702207 -1.5230794 -7.268061 7.924224 -5.5352 10.818142 8.245881 3.91629 -6.8962727 -9.111884 15.678471 12.900384 -0.75473493 -2.1023576 7.741931 2.0207973 -7.166438 12.005822 -15.582348 -13.489698 -6.2298036 3.754656 -11.88791 -1.284716 -8.84642 11.170823 0.27053607 2.6859312 -12.41258 17.691862 -7.909538 -8.872057 -8.939607 -0.92367744 3.8392425 4.8106837 22.4351 -9.447367 -9.391901 14.607394 -7.871648 -10.596419 -2.3569982 -5.5659304 -3.0764422 20.944592 7.599586 1.5842007 0.5823508 14.403531 11.795815 17.131062 4.6360245 14.466367 -3.5359735 5.4303355 -17.923237 9.899624 -0.8641188 10.296681 11.080487	N-(2-hydroxyhexacosanoyl)phytosphingosine is a phytoceramide in which the ceramide fatty acyl group is specified as 2-hydroxyhexacosanoyl. It is a N-acylphytosphingosine and a secondary carboxamide.
597768	-1.3812996 0.7265955 -0.41149005 -2.3511255 0.64317715 -5.082695 -1.2416502 1.9797719 -1.6153204 0.9221715 2.5173023 -4.825068 1.1098183 4.1140466 3.454856 -0.4665423 2.5843282 -0.07200593 -5.274065 2.461135 -2.4214778 -4.171384 0.5249159 -4.820422 1.5708182 0.68637896 0.17513289 3.3795848 -2.3030715 -2.0790591 -1.4104095 -1.6244102 2.1634493 2.6353455 -0.8769646 2.6601284 0.18567927 2.2230697 0.4183249 0.94003046 -2.5417626 0.52975017 0.7823374 -3.0700312 -0.67673814 -0.54158616 3.462025 -1.1064198 0.6962277 4.5907693 2.6721764 0.6394306 1.6034107 2.9717104 -0.54534125 1.5551889 -2.986195 -1.8070023 -0.5861244 -0.69456565 -2.047617 -2.432925 -0.047830164 1.2525253 -0.59265023 -1.056118 0.57538813 0.12845095 -0.6953704 2.0400689 2.5740404 1.3057249 -0.83321697 0.5253075 -1.76495 -2.8578377 -3.0195096 4.0559225 3.1535761 3.04498 1.094701 -2.7311718 -0.6091261 0.54337335 1.1350992 -0.694064 -0.36174202 -0.021316856 4.311258 -1.8071033 -0.52292794 -2.2645671 -0.5860297 0.28268442 0.8426551 0.27499166 0.52212584 0.25840294 -3.8476455 -0.29163823 0.616708 -3.4735863 -4.327515 -1.9433507 1.8903161 0.41177288 -1.0021745 -1.9117633 1.051253 0.17128696 -2.189937 -1.3550011 -1.8651323 -0.63250005 2.4124596 -2.3659682 2.2399924 -0.5788212 0.73701966 3.938791 1.9247679 -0.07990937 -3.0122828 -1.7750599 3.7660596 -3.4423609 2.165326 4.393271 -1.0486841 0.22430135 2.0075376 0.2750621 -3.9320273 -0.82556444 4.901757 2.527962 -0.70816904 -1.08673 4.839143 2.5187693 -2.4406893 -0.3428843 -1.1277974 2.657419 5.9419217 -5.414095 -1.4531165 0.22663207 -3.4252727 1.7011837 4.5114126 -1.9945049 -7.1626444 0.7756135 -1.6959424 2.1594634 4.1580834 1.3013525 1.3878388 -3.6325867 -3.0072622 -0.22183432 -0.8069636 -2.1118622 3.167324 -2.3831213 6.472708 1.54789 -0.8888928 -1.873046 -0.214382 1.1089871 4.338821 -0.543675 1.1770765 -0.99760634 3.4521103 1.3163092 -2.6656961 0.727289 3.410882 -1.2018862 -5.043164 -0.85745215 3.6102679 -0.11967479 -3.3647282 1.1143321 -0.6681548 2.2758048 4.4632926 0.2553526 0.8171966 -0.20260486 -3.5794623 0.20004106 2.588948 0.0797362 -0.23383328 -2.1168647 -0.7436795 -3.615545 1.339784 1.5120519 -2.0003953 -1.3859925 0.13035406 -0.7516985 2.2515936 2.10081 0.19742197 3.236078 0.49314404 -1.3414793 3.390867 -0.36806923 -2.584093 0.38976774 0.9421448 -1.8045912 0.27390486 -2.553929 -3.6576371 0.5640382 -4.215554 -0.07736352 2.3180687 -0.19813883 -1.8653026 -2.3844895 1.77785 4.3152986 0.48255458 -1.5223393 -1.7781178 0.62627953 -0.15919545 0.8601848 0.119714126 -1.2865899 0.75144815 -1.384485 -1.9413258 0.84497654 1.1199898 -2.3628902 0.9101937 -0.3449514 -1.8836033 0.24157819 2.226507 3.4853287 -0.72526914 0.75696355 -2.0328205 -0.82049716 2.435112 -2.294371 -0.25905907 -3.5711908 0.47462356 -3.7776747 -2.652109 1.7378442 -4.616585 -0.16603372 0.6607011 -0.27370316 0.58861595 1.5777905 -0.019988656 -0.5211907 0.7516767 6.3018537 4.5532594 -1.2868283 0.7074294 2.219622 -0.5293572 -0.7363965 -3.9894707 -2.7425752 -1.3316691 2.0351202 3.838109 -2.6244166 2.3200574 0.13973661 4.213293 0.2746637 2.858076 -0.6937543 3.1784866 -1.1950116 0.11235592 -3.3341975 1.8187847 -2.0169306 2.2122002 2.0850134	3,5-dihydroxyphenylacetic acid is a monocarboxylic acid that is phenylacetic acid carrying two hydroxy substituents at positions 3 and 5 on the benzene ring. It has a role as a drug metabolite. It is a monocarboxylic acid, a member of resorcinols and a member of phenylacetic acids. It derives from a phenylacetic acid.
16213286	0.026401829 0.22687657 -1.5322185 2.8826077 -8.16544 -4.7904005 2.843939 -0.35376263 -1.7773652 9.853976 0.15280075 -2.6616468 3.2778275 -0.11434745 -0.50230294 -0.044671725 7.95944 -1.7179574 -8.315236 2.9362748 -4.191576 -4.225612 -0.073227055 -6.597417 -6.6473126 1.5435212 0.68494296 6.148427 -3.0144465 -5.286273 -5.3944616 2.9991198 3.8512878 9.725605 1.9764242 2.579732 3.0343895 3.5474653 1.4342359 7.9677424 -3.5796058 -0.95128286 2.7039127 -0.5627276 -4.9529724 1.024132 4.1424503 -3.7868047 -7.73949 -1.8100218 7.399337 2.4425817 3.8112454 3.078385 6.218167 11.370432 -1.0993255 3.4013782 1.6946481 -4.55557 5.7975445 -7.9509025 3.1745472 8.991298 -2.2891629 1.580367 3.9458303 1.0954524 2.3429205 1.9943755 3.441052 4.7418685 -9.4120655 1.1355349 -2.9162724 -2.3896961 -0.056770563 -1.06458 4.779728 -0.16040613 -0.7649859 -1.848286 1.0990548 4.4180975 2.0557256 -3.7445061 2.0389123 6.9466524 4.3572917 2.7588377 -1.0018314 -4.9649577 0.33799368 4.477106 -4.0274425 1.9979887 5.914421 -2.9159956 -1.4762406 3.916558 7.1569934 1.3331068 -1.7674831 -0.31283635 -1.9661905 -0.3963256 -4.1286364 8.053294 2.3165758 9.076553 -2.4675775 1.3024812 -5.0260997 -5.6888237 -3.2518926 2.5711417 -1.4823868 1.6152371 1.5661767 2.3658657 -0.7914996 -3.23975 -3.2112758 -4.5526342 -2.6183074 -0.2726165 5.7569637 5.731915 -1.8609562 8.337495 1.1202544 -3.0338244 -7.1841583 2.303116 5.7667336 0.5248437 0.91412044 1.5637095 7.7662277 -3.7270024 -4.9386654 3.4008076 4.6123657 4.456666 7.039986 -10.516275 -6.1988883 5.0279284 -2.971456 1.2172763 -2.7137513 -8.436898 -1.5592027 5.564228 1.8297936 3.8887873 4.0589323 4.6642075 2.7122016 3.3966942 -0.28395474 1.5286932 -4.735074 1.0029328 -6.470363 -1.8942711 11.530436 6.706896 -2.2895308 -3.7785215 2.1129863 3.0967965 4.6032076 1.4061333 4.1612897 -5.174715 11.660187 4.961322 -4.4141073 1.4481285 2.706799 -1.718401 -2.68439 -1.1864594 2.6015992 2.3725717 -7.0078464 1.9908822 3.40217 -1.6226892 7.9960184 2.6726675 5.5260963 -3.9656034 3.9421756 5.4041486 6.505838 -1.5760632 1.8818648 -0.59039485 -5.227535 0.6165841 4.024736 2.9073317 -2.0293334 -4.1913457 2.6708176 -3.0829277 4.026729 1.3928305 4.184716 5.7184353 2.8973763 3.0661268 9.362368 5.1270475 -6.8048224 2.4753294 6.8572965 3.2135339 1.2280929 -3.4440675 -3.1422808 2.0264227 -9.135134 -6.8377604 -2.6959586 3.7648673 1.9720945 2.1361074 6.2732 9.094153 -1.2217112 0.043241583 1.2539573 5.4229083 -0.59080815 -0.1324207 -4.1286325 -5.3066316 2.0838964 2.3657963 -0.7554354 2.3751094 -2.933156 -3.096092 0.3946279 -2.2037876 -6.2569413 -1.9197327 4.9001875 5.929097 3.0360315 7.4380145 -4.311806 1.5614727 1.6447645 -2.6983075 1.2209136 1.3546113 -0.6335105 -0.12680787 -2.925984 -4.2026396 0.55637 -3.7724025 7.029465 -1.0591149 3.679729 -3.4086082 -2.834066 2.8358185 2.1394198 4.8229403 6.2813597 -2.4592 -6.620994 2.8059464 -4.561292 -2.0656695 -6.7225223 -0.85069126 -5.8165584 -3.1616175 2.295761 -3.1215684 -1.2298188 -1.5593684 1.0074801 5.7451344 9.872154 -4.163524 5.965182 -3.2751644 -2.7765985 -6.612917 -0.004023649 9.5866165 12.297124 -0.41860023	Citric acid-d4 is a deuterated compound that is citric acid in which the four methylene hydrogens are replaced by deuterium. It is a deuterated compound, a tricarboxylic acid and a tertiary alcohol.
70698392	2.0689058 5.811699 -2.855348 -4.3667226 -2.6270475 -5.685672 -4.8271837 2.5546997 -3.066628 5.9161897 5.7445893 -4.4247155 0.95207614 3.1335695 2.7337856 -0.58383685 6.4531217 -0.62020975 -7.618591 7.1376877 -4.989893 -4.5020585 -4.8680835 -6.711779 -3.9095192 0.22250491 1.2268171 9.671008 -1.6697596 -8.155197 1.8061655 -0.29608306 -0.7631547 7.1413236 6.3956237 2.8709717 0.7645413 6.2574906 0.5778989 2.655302 -5.4632134 5.74214 7.201989 -2.5479355 -1.7772416 -2.705 4.180557 -2.9897335 -3.9805946 4.5545793 8.367027 -2.9368305 3.2877212 2.1571822 2.5666904 2.0546236 0.34450686 0.30263352 -2.8651438 0.047493957 0.13817184 -3.0746975 -0.48593122 9.363857 -5.47214 3.1167188 0.6033249 -0.9550347 1.8293661 0.43036878 -1.8849164 3.50776 -5.3547344 0.94932514 -1.405361 -2.5478752 -4.525165 5.9575515 5.6956162 6.7365465 -3.796223 -3.8981123 0.7873203 4.8325176 3.9975424 -4.7607102 2.2939339 -0.80195016 9.115527 -2.7573094 0.504898 -1.5890478 -3.3822224 4.762941 -1.3220683 1.4299887 -0.18492675 -3.2852445 -3.9311047 -2.023045 0.87133545 -6.0978765 -5.557407 -2.1671922 3.6734815 1.8524041 -3.758572 -7.38627 -4.2145762 6.8490267 -4.292458 -1.382153 -3.4397194 -1.6490542 6.102681 -4.505433 2.8918066 4.9411125 1.4129082 5.5634255 0.9271542 0.47458446 -3.591539 -1.8121971 7.707937 -9.4408455 9.374311 7.012939 -0.15378639 5.4541044 7.2581844 2.14381 -13.121019 7.502346 7.2291613 3.0400932 1.0367153 -1.2963442 8.166303 4.4026117 -3.574885 -0.66242516 -0.54686415 3.4681444 5.42816 -8.581111 -2.892785 5.6945443 -5.844494 3.1755366 2.3533392 -2.6101556 -6.409504 2.7547083 1.7762876 -1.9668375 5.5130486 2.4922798 5.6032376 -6.3426757 -8.094937 -1.6515307 -6.8095083 -1.9355371 -1.9540299 -5.7458525 13.431665 5.951673 -6.554784 -1.1859895 0.036402665 0.7118902 5.7935896 2.363524 0.75935984 -3.8864558 4.7570767 6.3651896 -6.6942844 -0.4681868 4.0189466 0.64612794 -6.7025146 2.3984017 4.403791 0.04518579 -5.0627036 2.7672381 -1.8472173 1.2655979 9.149477 1.3081421 3.89045 -3.3355427 -0.7658405 -1.0361793 6.478597 0.91660404 1.9645685 2.5629182 -0.49084005 -3.7498534 1.6807472 5.64706 1.6542306 2.0065887 4.3930273 1.2494985 3.0531564 6.749607 0.22988625 2.4267464 2.1175654 -2.4733453 6.8166437 3.6384313 -4.112605 -0.94996476 1.0092072 1.2440848 3.4738784 -4.035404 -7.738411 0.22742777 -6.0177894 -1.2814014 1.9658892 1.7736111 -2.2670093 2.2351124 0.9486931 5.04255 -0.10042107 -3.099999 0.31919992 5.623235 -0.5282518 0.23099515 -1.7634602 -3.018304 -0.21331279 -1.7954276 -3.031546 1.0469669 -5.5423856 -5.1105704 2.7799816 3.6511443 -6.3832607 -0.59659463 5.494425 2.353289 2.81583 1.8108652 -2.731578 3.4079268 5.7646985 -5.7781873 2.065138 -3.9439344 -3.2850375 -0.9846785 -5.2978077 -1.1935633 -6.1897116 -2.4121962 0.39294505 0.1499035 4.4195466 2.534985 -2.1500363 -0.39522874 0.77894825 8.236078 10.090829 -6.5240006 -2.582229 0.9030471 -2.3992293 -2.8975875 -10.208215 -5.2274337 -2.7252824 4.4406843 1.5118227 -5.163912 0.2658982 -1.8946298 5.6148596 1.1819669 4.9663982 -2.5415957 9.438353 -1.3194393 0.078518815 -9.8177 2.954135 -0.5566158 3.1294777 6.458546	4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid is a carbamate ester, the structure of which is that of carbamic acid esterified with 4-carboxybenzyl alcohol and substituted on nitrogen by a 3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl group. It is a carbamate ester, a member of benzoic acids and a dicarboxylic acid monoamide.
5460324	0.80472445 0.86199045 1.00916 -3.3314924 -0.2208583 -4.738691 0.76229614 3.076137 -2.5552454 2.7979326 1.2574596 -4.4662266 0.3744464 -1.5923612 -1.719958 -3.3357189 -0.98845834 0.61160994 -2.6769965 2.1429114 -4.9981604 -2.4167514 -4.033231 -6.1125884 -1.3810139 4.5994496 1.6892228 3.544745 -1.9206178 -3.3436491 -2.2321875 -2.7875857 0.13196722 4.0963616 3.012378 1.4629718 -1.6082504 5.846976 -1.4953482 5.4245844 -1.5133009 -3.6156821 -0.89910614 0.18856886 -5.0209827 0.8274442 -1.5147368 1.9159584 -2.219561 2.2195024 2.2378247 0.8970779 1.5279953 3.4023378 2.9444716 -1.6046058 1.40592 -0.562275 -0.3390849 -1.0338067 -0.10022038 -3.2503266 2.5501924 3.9325814 -0.1811806 1.3189491 0.35879415 -0.5481367 1.7410641 -1.2893753 1.044822 2.2432904 -4.454309 0.14035873 -2.4558103 -0.87253463 -1.5860493 0.044505037 -0.374634 0.8789611 -2.6680965 -2.2090993 -1.6034726 2.6446881 1.6515248 -1.0552492 1.4392912 3.637831 1.7938037 0.6227708 -0.5668959 3.405324 -0.21172261 0.69226855 -1.2144024 0.4290647 -0.051974505 -1.2167186 1.0019978 2.1023018 2.8690162 2.8757591 -1.8322874 -1.5029894 -3.768871 0.2821212 0.56407064 0.8499584 1.0750197 4.3652716 -0.72093725 0.7465983 -4.487468 0.32453454 0.13661669 -1.1437958 1.947787 0.45011166 1.8644812 3.8468053 5.032385 0.5393611 -3.1167877 0.17164518 -0.95794463 -4.518747 3.5034137 4.1598234 0.5396931 1.4009846 5.2570276 -2.6939685 -2.5161288 1.8715048 2.7311618 -1.3220934 0.77834326 0.24668078 8.040295 -1.1959999 -3.3013563 0.45980722 2.4384007 4.3096666 4.534077 -5.8154306 -1.4633673 3.9373405 -3.0612094 2.2240279 -0.14937398 0.6234969 -4.176578 0.85541373 -1.0510908 0.27683163 4.440735 3.5714247 5.1053658 0.30694214 -4.6506653 0.585937 -2.0897892 -3.680216 2.1434355 -2.7072473 2.3964784 2.7522876 -1.8427856 2.115874 0.4860968 2.2730424 -0.33246854 0.271484 -1.0106235 -1.3753023 6.525922 3.7127101 -3.7620077 -6.474199 3.1951098 -1.0205138 -0.7814211 1.5063249 4.3672137 1.0065818 -1.350804 0.7220784 2.5789838 3.9779327 4.5552244 6.2096205 -2.0222943 -0.8829012 -3.6703131 1.6014897 1.8180648 3.098772 1.7650312 -0.57716197 -3.990001 -0.51869583 3.7936487 4.1225863 -0.14636493 -3.661536 0.806886 1.0006917 0.83114874 1.8221544 -0.93112487 0.2077135 0.2655474 -2.3760166 2.4768968 -0.29355073 -4.0099854 -1.1285574 3.6236577 -0.91595894 -0.3194059 2.3841283 -2.516862 2.7658293 -8.459867 -0.94331896 -2.937313 1.826984 -3.4189756 2.6855266 -0.8941824 0.07920015 -4.2858543 -2.174264 2.5255136 0.090937935 5.0953574 -0.7619347 -1.2505308 0.6741134 2.1154635 -0.8906152 -0.33693898 -1.9618341 2.102732 -0.65518284 -0.21027891 -1.1080484 -2.6900895 1.6803101 4.2612405 1.7158953 -0.019399911 3.6280549 -0.44957435 0.31321868 3.154868 -4.837315 -1.1173946 -0.8490758 0.41124314 -3.533312 0.7080691 -1.734479 2.3559587 1.4962573 2.5866368 -0.4457527 3.783427 -2.4788413 -3.0729313 0.44248164 4.5956554 1.650801 2.349991 2.430276 0.3497491 -1.3912284 -1.2777915 -1.9012897 -1.7821788 -0.13925025 -2.4744723 -2.66144 4.6645026 -0.628102 0.09226144 -0.6826391 2.4218125 0.21279997 6.6201997 -0.084992446 2.8745973 -1.9446728 -1.5061449 -5.4705553 -0.10383652 0.5676224 4.9188194 2.9750016	Dihydrolipoate is the conjugate base of dihydrolipoic acid. It has a role as a human metabolite. It is a carboxylic acid anion and a thio fatty acid anion. It derives from an octanoate. It is a conjugate base of a dihydrolipoic acid.
439514	-3.5866728 4.974846 1.8555143 -0.96728945 -0.02315871 -13.488813 -4.0055184 1.080009 4.9026375 2.6858208 4.8137455 -8.325061 -4.107471 11.374456 6.437113 -2.2860959 5.0500846 -2.9806383 -18.19726 8.532287 -4.4305696 -8.308199 -3.0564063 -5.943384 -3.6520905 0.7909736 -1.3498955 7.816706 -0.6315858 -4.245784 1.6490024 -1.5710546 4.701887 6.0021696 7.4297433 2.7701383 -1.4663109 5.762589 1.8670444 -1.0251957 -5.271851 3.1485028 -1.6199083 -4.35934 1.2560167 -2.8078475 4.89324 -0.48623616 1.0372514 11.618347 6.9136868 -2.057742 6.081335 2.4035802 5.3121247 0.85085523 -4.744306 0.18892612 -3.760509 -1.0476049 -1.3170806 -4.1299806 -2.1648922 3.312484 -2.3763776 -1.4971738 2.0163994 2.5198631 -0.44443005 -1.6194835 1.7600952 1.3523164 -3.0029657 3.5784593 -1.353409 -4.2030077 -10.960529 12.033051 3.8913348 5.3654523 -2.3783088 -6.3305073 -1.0297573 0.52350634 2.745353 -1.279863 2.654951 -0.60059744 8.996525 -4.2942514 -1.8764052 -4.6931014 -0.38936472 0.6088807 1.9150275 -1.6637366 4.3383203 2.1934385 -1.9178488 -1.4362898 1.4787989 -4.8810234 -8.9681225 -1.612891 5.9136753 3.8956184 0.5740953 -3.466634 3.257698 1.8002175 -5.7809844 1.6175048 -0.058435738 -1.599607 11.191193 -5.7889905 -1.3632821 1.4097713 5.736655 6.6816635 7.42928 1.3078625 -7.783648 -3.2521548 6.8810334 -13.247759 9.370535 7.047071 -8.388441 4.6437654 1.4601948 2.7145665 -9.153711 6.7138777 15.136278 5.706404 1.8720772 -3.685888 6.8664784 10.551224 -5.8614626 -1.3601279 0.6408812 4.7219925 15.831577 -6.335465 -4.0692506 6.6970825 -8.689975 1.5376471 9.646989 -0.7618331 -12.5299425 3.0649076 -2.6048925 4.784936 10.26134 3.3975375 8.444258 -7.0826817 -8.691876 0.35239917 -5.0103807 -2.6845207 9.162532 -2.893009 17.256968 6.399829 -5.686587 -2.226178 4.3466644 5.42453 7.084356 -2.882593 1.2971195 -0.42359582 8.021753 5.492533 -4.233105 1.2000511 -1.3569651 0.15386099 -8.872686 -1.729756 3.004913 -2.2000425 -2.5184367 -1.3666364 0.8736695 -0.02013183 5.774353 -0.0028717741 1.2818677 2.8964388 -3.458181 2.5188086 2.697812 -0.8633823 -0.4545412 -0.49346858 1.8775718 -4.6335316 3.8390908 7.6727343 2.0322187 0.027797684 -2.9979572 -1.0073929 2.8890061 5.455352 -0.75973356 2.4315217 -3.0779576 -1.5633525 0.6660747 4.4937563 -1.3090641 4.001969 1.0827937 -4.802182 1.3094587 -6.6463156 -4.620546 1.7263572 -5.158495 -5.081274 1.4827979 -0.63973325 3.473303 -1.939804 2.624028 7.9491296 2.8383143 -1.1400559 -3.9283798 -0.30181614 3.7557912 1.5292994 -5.6223516 -3.5953786 -1.1020979 -5.2131624 -3.8592649 -1.0115688 4.282674 0.32204068 3.1144133 -2.7849293 -4.288157 0.2420442 1.8080488 5.1032667 1.3106353 1.6653277 0.14647853 3.554287 1.2563397 -8.560966 -2.4761968 -3.3863244 -4.1236563 -5.222863 -1.1622411 4.2651153 -3.6537547 -1.9917868 0.43930882 1.6355962 3.3280764 3.1450963 2.6529634 -2.2937992 0.53181165 6.0826564 13.595159 4.753517 2.4750254 0.74939805 4.3463254 1.5874896 -5.5252056 -5.936954 -3.5720026 4.751266 7.495941 -5.4438777 0.1566078 -2.619693 9.879212 2.185914 1.7025445 -1.08741 12.466339 -2.8024619 4.065869 -7.6612344 -0.68228287 -2.7368665 4.3139567 5.0857716	Scopolin is a member of the class of coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monosaccharide derivative, a member of coumarins and a beta-D-glucoside. It derives from a scopoletin.
25208516	-2.8105536 2.9596488 -0.34165022 -3.8956707 1.513687 -6.8069844 -6.1572623 0.79080737 -3.7843745 1.9540014 9.283922 -8.528675 2.945007 10.092883 5.9076014 0.42167383 2.7989476 0.9404594 -10.670703 5.136058 -4.042146 -4.0618143 1.4837343 -7.3625574 0.6755507 -0.3473434 -1.1021485 9.682441 -3.2301698 -2.833956 0.42528155 -3.0934534 2.5352592 3.4283552 0.2933813 3.7236528 1.2664617 2.434281 0.2172271 -1.1928244 -2.4967136 1.069836 0.5631457 -6.6263304 0.12840405 -4.5664344 7.1093526 -4.1784296 1.3713728 6.889416 6.0691833 0.2184546 2.3720934 2.797937 -1.5130335 0.38427073 -4.6152406 -3.7073114 -3.3577495 -1.3552577 -5.3914413 -3.4975798 -1.0989882 4.7927327 1.3018656 -1.0396458 0.48767605 -1.3300997 -0.21396971 4.240017 1.4577389 0.9961746 -0.5206136 2.8205006 -3.29276 -1.6836346 -5.519339 9.3206215 5.6572037 6.5630784 0.38098884 -3.258296 0.10801542 -0.6006444 -0.12347065 -1.6944343 0.8873539 -2.2902756 11.392642 -2.3569825 -1.2675216 -5.801947 0.098981395 0.29358557 2.4976602 2.422997 1.3620431 0.9572525 -4.7282944 -0.010903791 1.1572703 -4.855113 -7.2646556 -3.9962282 3.1885262 2.0882406 0.12557289 -4.8605523 0.98433167 1.176479 -4.432066 -4.8039956 -5.1813693 -0.91597915 5.879116 -3.008034 2.800681 -0.10692438 1.3629622 5.0595813 3.4016063 0.012287956 -5.312687 -0.979234 7.895627 -7.9261575 5.0201035 7.2691073 -1.7410122 1.3478554 4.7708282 1.0608655 -8.560676 1.7100635 7.730105 4.3409567 -2.5570345 -2.5014985 4.945986 3.9050944 -4.1224766 -0.019801766 -1.8187996 3.0687194 9.804478 -9.279099 -1.0479559 0.9048418 -6.4214716 3.2316651 7.586685 -2.9953787 -12.938108 2.9165807 -2.4723332 3.452328 5.433245 2.5606124 1.646255 -7.1597805 -3.8367493 -0.31284463 -2.405383 -4.594496 6.791804 -3.3798707 11.454644 4.5935326 -2.9084578 -3.160445 0.71398526 2.293548 5.0406976 -0.8860225 1.1668867 -2.9575374 6.0791044 0.76304305 -6.7636166 -0.84660345 5.540516 -1.0547577 -7.432989 -2.2813292 5.7500043 -0.6151638 -5.485401 2.9111407 -1.0234677 2.5701747 4.7791944 0.3709225 0.44487965 -1.8635232 -4.8920846 -0.45760202 2.946793 -1.7208948 -0.47247714 -1.634658 1.4076251 -7.1232615 2.6831462 2.6881945 0.9181549 -0.7546132 -1.0280111 -1.0794945 4.857398 3.1954832 -2.2526011 4.3598638 0.6224588 -0.8777215 2.3402977 1.2347733 -3.5117166 4.45025 1.1890439 -3.0687706 2.8178477 -7.283096 -5.4951563 -0.4644392 -8.604685 0.5030513 5.36899 -1.9055065 -0.9225928 -3.2046742 4.015774 8.82236 1.1714096 -3.5753899 -2.125744 1.348384 -1.0956663 0.9312321 -0.07422909 -1.4258269 0.5556035 -3.0959406 -1.1657552 -0.36816412 1.9242427 -2.060178 2.191183 -1.3051395 -3.1607423 2.428457 0.3206897 5.795525 3.5931938 0.014349572 -3.8631947 -1.422015 1.8080899 -4.859488 0.14139515 -3.8578455 -0.4174378 -3.631077 -4.956394 2.8665507 -4.2028403 -0.05262907 -1.1192333 1.1508962 1.6398807 4.2130823 2.1700094 -3.873138 -0.08304928 8.047253 10.768908 -3.0329087 3.9004378 4.4592414 2.2080674 -0.501639 -7.509199 -7.165749 -6.705177 6.81068 7.3374705 -2.9826102 4.568264 -1.3728402 5.5780787 0.35623103 2.0922244 2.6603909 6.7471604 -3.4496427 2.2095654 -4.9429994 1.4245327 -1.2807775 1.2051356 4.0423217	Dendrocandin D is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 4 and 4', a methoxy group at position 5 and an ethoxy group at alpha-position (the S stereoisomer). It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a member of catechols, a diphenylethane and a member of methoxybenzenes. It derives from a hydride of a 1,2-dihydrostilbene.
5459816	1.963511 1.4981668 2.5767078 -3.348296 -3.7994316 -5.555135 -0.07423936 2.2872872 -1.5430226 2.8886812 3.6117735 -1.7343847 1.1289631 -3.0724006 -1.121707 -3.4589365 0.35829246 -0.43223888 -2.2240562 1.5227028 -3.4934337 -5.032513 -2.4735148 -5.524606 -1.9396813 1.9588313 3.2404747 4.7334695 -1.803525 -4.4299607 -3.8722985 -4.4522033 0.92891157 2.4008942 2.7447293 2.1808286 -0.28436813 3.8697379 1.218741 6.904918 -2.69867 -0.57012725 1.0666256 -0.19321531 -1.8636885 2.5224957 0.102400884 -0.9955162 -2.7192614 -0.56766284 5.696187 -0.023340698 2.210869 4.1860127 2.829029 0.8596425 1.2273884 -1.3830469 -0.7904111 -0.37456045 1.468824 -0.98818207 -1.1624134 0.93345284 -1.622346 1.977232 2.3008971 0.3831715 3.1418157 -2.0810664 3.5897365 3.0711012 -4.932617 -2.1163328 -4.004134 -2.4745216 -4.2773666 -0.5474116 -0.04844101 1.3290828 -2.4439142 -5.093261 -2.2108734 0.6556742 2.5478086 -1.4102776 -3.6093721 3.2656434 -0.92196333 1.178032 -0.7637241 1.8565121 0.21819864 2.942764 -2.7538466 0.7206256 2.182194 -2.4735029 -2.1320202 -0.7614419 3.0790539 -2.0470152 -2.264686 -3.0094547 -3.6776016 -0.78514296 -1.4989638 -2.7032948 1.1825358 2.8466916 -0.60057056 -0.33096468 -3.9209485 -0.03587529 2.041845 0.30030632 1.4645869 0.5163993 1.6999346 2.076243 4.014428 -2.9337938 -0.4509521 -2.4879506 0.22238223 -3.626637 4.103139 3.7786136 -0.1957524 0.9014757 2.3011134 -1.5301974 -4.214015 2.6815886 2.4338434 2.0271828 0.6995457 -1.4078766 7.043803 0.89564866 0.3565124 -0.15355057 -0.9766658 4.4980993 4.3649454 -5.764093 -0.17943653 2.6419802 1.6981375 0.43335998 -0.8622622 0.5790553 -2.7024238 -1.8783803 1.3466635 0.52327937 3.553233 1.1543499 3.3452022 -0.7132362 -6.57637 2.3755472 0.6794368 -3.2299402 0.9341767 -5.1552463 3.24678 3.6301036 -4.003189 1.7349497 -0.3969654 2.4597697 1.441623 1.5058242 0.49019918 -0.8031951 3.3356004 3.3968031 1.1403072 -3.631538 4.1855674 -1.0195926 -4.0420394 0.775269 0.028231636 -1.1637237 -4.6797466 1.7781174 0.48437208 1.9622809 4.57964 4.8739724 1.899197 0.43990755 -3.9453216 1.3454163 4.345667 1.0263171 0.21711801 -1.6478844 -5.3558035 -0.19540301 1.3080842 4.421174 -1.5607474 -2.1731482 3.401048 0.8549544 2.33835 2.427985 -1.3268225 -0.29530567 0.7336469 -1.3564587 4.7211275 -1.7392792 -3.8735244 -3.856544 2.491343 1.8296318 1.1989841 3.3799746 -4.3734393 2.7096953 -5.087043 0.6548108 1.0956933 2.0865567 -2.602937 -0.12436444 0.5150272 2.4535513 -3.2428885 -1.6454719 1.456973 -0.873616 2.6651738 -3.0377715 -2.2115815 -0.33686918 3.2089126 0.44014576 -2.316077 -1.343468 1.948994 -2.338744 0.28328723 2.5949495 -2.301304 -0.22980887 4.4986925 1.5393054 -1.5757967 0.8535221 -1.0065405 0.09858967 3.7451007 -2.0225585 0.8113588 -3.2948582 1.5264336 -4.6527395 0.8030151 -1.5862553 -1.11599 2.0789435 0.70950866 0.662518 2.7512274 -2.5691512 -1.7650777 1.7276986 6.127846 5.7362447 1.3680097 0.7146195 1.6442751 -0.9789338 -3.1313326 -0.81828445 -3.2938008 1.6194777 -1.5627205 -2.8067088 1.1134329 -0.46744302 1.7053273 -0.8134914 0.5970418 -0.22828835 8.063704 0.90285003 1.2380826 -1.4486537 -0.2847325 -3.111468 0.08541391 0.53963566 5.2522187 2.3024075	Cis-aconitate(3-) is an aconitate(3-) that is the conjugate base of cis-aconitic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a cis-aconitic acid.
159271	2.8054807 5.7648787 -5.0556726 -2.1537027 0.33426878 -3.5915556 -8.578662 3.5835886 -2.3866143 3.6958468 7.034027 -8.202527 -2.3610473 11.20085 1.3032118 -2.912974 5.858523 -1.3974721 -9.451175 5.8305945 -6.5611706 -1.7926078 -2.9665668 -3.3521109 -2.6836088 -0.56438535 0.122970894 7.4678497 -2.1076617 -1.9868977 0.5401036 3.4648252 2.2052002 7.7909756 3.7978294 1.9899429 1.5727563 2.6093187 0.39427176 -3.5763617 -3.2400672 2.347272 4.063753 -2.3454044 -2.257557 -1.6756536 7.826158 -5.5212197 -1.7379557 5.0466533 5.092287 1.7742544 2.2120848 3.5782485 -2.4013386 4.6636 -2.3376067 -1.7454599 -4.8981996 -1.9041166 3.302727 -2.6635528 -1.4620837 2.0281818 -2.7223344 1.5387206 0.653112 4.203335 0.5543836 1.8096843 0.7947378 -0.5377198 -1.4420105 -2.3553138 -1.6694248 -3.463951 -2.8943207 11.561312 9.786802 7.7458653 -0.17564505 -5.0523014 0.094072655 3.67217 1.9302636 -3.1243348 -0.6300631 -1.588187 11.587594 -5.3608537 -3.0738308 -7.606634 -2.853105 0.96093094 -1.1691403 3.9418743 1.8101194 -2.7924602 -4.9725237 3.9673514 -1.385413 -7.8463874 -7.689273 -0.21957552 5.306181 2.5633721 -2.1217587 -2.8773675 -0.9182673 2.6688418 -7.292395 1.3976326 0.8187109 -2.9011853 7.7367964 -5.482096 1.9121883 0.7826959 2.8045444 9.939589 3.7737298 -1.1479495 -6.9669437 -4.420612 7.1785593 -5.221908 9.424819 1.701824 -1.7307711 4.9987755 5.3880053 1.271707 -10.165254 4.9307723 10.30595 2.8216972 2.729965 -3.5277622 3.0985098 8.116179 -2.7948966 -2.134496 -0.92154026 4.992051 7.167259 -3.6420977 -5.8182917 7.4093065 -5.8656864 0.8875234 4.488286 -3.7177355 -6.5426006 1.1147083 -2.1727982 -1.9021494 5.5104523 1.9541694 0.8095293 -6.5518193 -0.9360118 -1.8122654 -7.202419 -1.3935019 2.075955 -5.8830457 10.013505 2.634108 -0.61753094 -3.1408806 -1.7523122 -1.6739498 8.274462 -2.9840767 1.2397704 -1.3195242 2.4129257 1.867321 -2.5507908 2.4191985 4.629249 2.0976207 -4.223281 -1.4301986 5.1325374 0.56218624 -2.7507174 2.2038565 1.1547207 0.68242246 9.247582 1.2086934 2.319083 -2.144586 -4.4191375 -2.8459983 1.8080003 -2.19874 -1.2725481 0.31564423 3.1037102 -6.836946 2.5246513 5.2097573 1.4697552 5.2533092 -0.94966424 -0.6617491 4.952896 6.595099 -2.7702248 5.6549296 1.003309 4.1191616 7.045928 2.9280543 -0.0057319105 0.072581075 -6.026603 -1.1229087 2.8836107 -10.251672 -6.8635 -3.9391487 -3.2272966 -3.5224516 5.0164933 -4.823909 3.4024725 -1.635999 -1.2023032 7.635109 4.001307 -1.7010096 -1.6559291 3.5836637 -0.5550901 2.699156 1.53399 -2.4441257 -0.2952585 -7.6019745 -6.7278366 3.3290112 -4.069378 -1.2894315 7.9321923 1.6397607 -4.694523 -0.8190341 1.9135379 4.974339 7.469874 1.0095644 -6.083869 3.568534 4.2204976 -6.263611 2.4080527 -8.149087 -3.3762238 -1.1843407 -4.351706 5.380716 -8.02887 -2.8260915 -1.8936852 0.40486223 2.5589502 6.7941895 2.6257155 -0.9271639 0.16972828 8.149961 11.859578 -6.4275994 1.0669782 0.6991497 0.54770017 -3.6016736 -8.893904 -7.2666497 -3.8874013 6.610415 3.8297923 -7.28193 1.1081028 -2.9402797 5.8557982 0.55704933 2.3755894 -1.8396081 8.09856 -1.3257837 1.523264 -7.744511 1.3161222 1.7559556 -0.836797 5.751763	Tilmacoxib is a member of the class of 1,3-oxazoles that is that is 1,3-oxazole which is substituted at positions 2, 4 and 5 by methyl, cyclohexyl, and 3-fluoro-4-sulfamoylphenyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor. It is a member of 1,3-oxazoles, an organofluorine compound and a sulfonamide.
121596226	7.254132 4.0747223 -0.8517488 -2.0761657 -2.4640913 -7.413909 -5.4410124 -0.10553885 3.3331563 8.340847 8.663928 -5.604435 -3.5669143 9.999414 3.1835556 -0.42529154 9.800393 -2.7597954 -9.920013 8.026958 -8.079039 -7.815612 -7.806043 -1.0432018 -9.455611 0.9489188 0.71656615 14.860804 -2.4056969 -4.151285 0.3841901 3.0954006 -1.9696488 6.784201 10.957116 -0.8022538 -2.2813396 5.4551077 -4.475717 -1.8165089 -6.433208 2.6412594 11.884959 2.1522298 -1.0469037 -1.9486564 5.3518267 -3.3834426 -3.8214276 6.9992495 5.487943 -4.1803336 7.0111904 -1.0391595 1.6604489 8.112794 -1.7686415 7.565766 -3.6406987 -0.15321702 7.4311876 -6.430951 -3.3111115 9.746574 -5.8001385 -2.3370354 1.6899196 4.057117 3.9133391 -4.1646037 -5.511286 1.1241374 -3.1037486 -0.2750224 3.4790635 -7.105126 -4.3264084 10.895924 5.1276007 5.4861374 -2.8759875 -2.977327 -1.4701817 7.289176 2.0046377 -7.783846 3.3042378 -3.0358727 11.641955 -4.019028 5.7277565 -2.1060386 -5.9384604 3.4362369 -2.6323707 4.454444 1.21362 -0.7630522 -3.7891684 -0.8393481 -1.0339221 -7.837555 -9.450209 1.9905232 7.014009 4.6968536 -8.913797 -9.967869 -5.59937 7.9116035 -11.983994 3.7135072 9.075735 -0.3928931 8.3230505 -5.655843 -0.11724652 -0.1622338 4.9021306 9.019826 4.800199 2.903235 -5.574732 -5.711264 8.4123535 -10.637629 10.3958845 2.268153 -4.649627 7.873759 2.462734 0.9204757 -8.334104 4.142051 6.6136513 2.4624455 9.486622 1.9169263 6.3956237 7.257699 -7.371224 1.040798 1.2429743 2.86689 2.8664932 -1.7614845 -6.68221 8.027422 -3.9946074 0.36814973 -1.4996072 -1.6701849 -1.9768136 -0.7617816 5.5029087 -0.5382074 5.5761657 3.1854153 6.5211678 -2.4319594 -8.021466 0.9108633 -8.606642 -0.744484 -11.4991045 -3.4910634 10.277909 1.0639269 -5.7428045 -3.0162745 1.6210948 3.6328423 2.6289413 0.67622274 -3.09836 -1.2841818 1.1536312 9.855098 -1.2472391 3.061466 -3.5669882 9.543081 -6.7597995 0.74503016 5.0432677 0.7954832 0.48657554 -1.9762549 3.4588776 3.0462275 8.340196 7.812673 5.540722 -4.831278 1.9086436 1.2530131 6.4205065 0.20762622 1.4725914 3.6784635 3.3465035 -0.65586764 7.8310604 8.059908 6.790599 7.263627 1.9213794 1.2665273 1.4591763 8.926437 -1.8248215 -2.3296926 -7.623435 -5.1103587 1.7998161 3.2347093 1.6272438 -6.247624 -3.2061703 0.35949266 4.0765576 -6.5466704 -4.6268654 0.690774 3.531909 -8.930987 -3.7244945 1.4909805 1.2676421 6.9561534 -1.5490186 0.13586083 5.5826178 1.9163258 1.115477 3.7048876 5.1542788 1.757329 -2.3720856 -7.49856 -5.2516003 -3.5369608 -3.6953778 2.1392639 -5.769234 0.15239385 1.4083906 4.344902 -2.9370537 -5.5810256 1.003784 1.6907833 -0.83347744 2.4587302 -1.1347843 8.466576 4.921916 -6.35258 1.300938 1.7220314 -6.013793 2.1281657 -2.642206 -0.020485044 -5.249964 -6.58513 -0.10603731 -1.6596241 5.5997453 1.5387162 -2.0546167 -2.149308 -3.972438 7.4754148 10.977623 -0.9645018 -1.3227235 -5.067492 -0.6249277 -7.56018 -8.53987 -5.774996 -0.0337449 2.195834 2.0218527 -10.072744 -9.747242 -3.4599319 11.428131 4.295278 3.9546022 -4.0850554 13.863358 -0.24646853 -2.4791102 -10.840379 0.20387335 -3.2568755 3.6780365 5.6351295	(3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate.
364	-0.3141046 1.8851784 -1.3085264 -1.2367711 0.52143043 -2.948771 -0.6427984 1.7426125 -1.0093662 0.11451355 0.6830966 -3.255474 -0.50875664 -0.48852044 -1.8774278 -0.4248071 -0.72603106 -0.7696471 -4.4689445 1.8780109 -1.8824015 -2.5772429 -1.5838175 -2.0806854 -0.5566487 1.0517638 -0.27182877 0.36757195 -0.8549753 -2.1989467 0.45750505 -0.829809 1.2423279 2.140963 1.3899035 1.0961751 -1.5268996 1.9988924 0.58363926 2.1629584 -1.0365502 0.09436083 -0.82549894 -0.24852657 -2.9002862 0.41746473 -0.862552 1.2254571 -1.0418011 2.0616949 0.6915605 0.565682 -0.54458135 0.79347634 0.54753053 0.28144372 1.1293113 -0.12016636 0.024108917 -1.9628413 -1.1680031 -1.4790744 3.0297756 2.6360836 -2.2964153 1.616838 1.5084984 1.6145036 -0.8212806 1.2766787 1.0357572 1.8906677 -2.130458 -0.36261812 -1.3962723 -0.42935628 -0.81856847 1.2012874 0.20756346 2.8466532 -2.7459335 -1.1498286 -0.41902173 1.9646871 1.4351705 -1.8782245 -0.379085 1.722498 2.214579 0.09875344 -1.0213971 -0.15723951 -1.1400183 1.5780164 -0.94954455 0.7280717 0.010126308 -0.8952834 -1.128864 0.9547696 1.6079326 0.7286493 -0.8228114 -0.97496593 -0.32142562 -1.0422266 0.00049880147 0.4563095 -0.37871116 0.15383215 -0.8777527 -1.1684479 -1.668073 0.12432002 1.0567575 -1.0807083 1.2220278 1.023723 1.0977213 1.8558509 0.014428079 0.51618755 -3.198175 -0.39615107 -0.14137477 -0.9873457 2.6857638 2.4774382 -0.78593016 -0.4525053 2.6621432 0.42731634 -0.81252545 1.6667163 2.3778641 -0.061405137 -1.2333122 0.4907692 4.030678 -0.10113251 -0.109849334 0.32373318 0.41891858 1.4685211 3.6573942 -3.002869 -2.1919696 3.1882403 -2.0200315 1.0056503 1.5084071 0.108435676 -1.5198092 0.8677597 -0.29677817 1.9608657 3.6411905 1.8454105 1.3857597 -0.6616941 -1.7517569 -0.22712019 -0.77816564 -1.9385351 0.2542525 -2.2174025 4.218685 1.3749013 -0.18787265 -0.04935003 -0.55195105 1.0968412 1.4011445 -0.6190811 0.050848693 -0.690768 4.418124 1.5789262 -2.8605855 -3.6649194 1.4190471 -1.3833611 -2.66946 -0.64443904 2.8647988 2.1891766 -0.34566414 -1.2326063 1.9566145 0.9392136 2.9051335 1.9818773 1.1913912 -1.8275503 -1.3638043 1.2071189 0.226635 1.150884 0.74834645 -1.4245348 -2.4665666 -0.9399767 0.73114866 0.6937665 0.49875104 -0.42530197 0.91821396 0.17670214 1.3710086 0.8854272 0.41155756 0.4915486 -0.27517498 -0.19218715 0.90116954 0.9578587 -1.6246083 -0.4226234 1.5743523 0.07658832 -0.7441164 0.5925201 -1.2756056 1.9183526 -3.9107013 -0.49467194 -2.646229 0.12395626 -1.9917511 1.655404 0.015695933 2.305038 -1.9838158 -0.5733319 0.36090901 1.1396625 1.8779573 0.035291273 -0.46795195 -0.83211154 0.3062791 0.4056986 0.13670342 0.6312345 0.6084816 -1.8848869 -0.70585847 -0.79970956 -0.9383144 0.23715523 2.053711 0.9643065 -1.0910974 1.2317528 -0.64425147 0.4248635 1.5686839 -3.2220068 0.8885805 0.48728207 0.05250551 -1.8197676 0.24218959 -0.3420544 1.6451273 -0.20250183 2.7602296 0.5101211 1.6720531 -0.87591076 -1.4970057 0.8267946 1.0254701 0.9422986 2.4273448 0.29683682 -0.51469356 -0.89793557 -0.60612476 -0.4731817 -1.7340305 -1.910018 0.5021251 0.013176307 2.4791765 -1.6954554 0.69577557 0.92747825 1.1243833 -0.6515164 3.4044633 -1.5298153 2.02083 -1.3354588 -0.5298811 -2.8177142 0.1475477 0.10202964 1.2264752 1.374695	3-aminoalanine is a diamino acid that is alanine in which one of the hydrogens of the methyl group is replaced by an amino group. It has a role as an Escherichia coli metabolite. It is a diamino acid, a beta-amino acid, a non-proteinogenic alpha-amino acid and an alanine derivative. It derives from a propionic acid. It is a conjugate acid of a 3-aminoalaninate. It is a tautomer of a 3-aminoalanine zwitterion.
5460967	0.1799778 0.76955044 -0.120447785 -0.8636469 -1.9118412 -1.8446788 1.0373839 1.3731322 -0.8687449 0.9718144 2.067025 -2.4989195 0.5488482 -1.6052424 -1.4193821 -2.0771286 -2.1711638 -0.8075305 -2.3644743 1.6407597 -3.4144773 -2.229259 -2.288843 -1.7490041 -1.2049987 1.5068059 -0.15699445 -0.46391955 -0.07313718 -3.028193 -0.7034189 -1.9429743 0.7785667 1.5333636 1.6953545 0.108408324 -0.45004386 1.0246198 1.254503 2.766497 -1.1915381 -0.6717918 -0.52639055 -0.17835224 -1.8483335 1.3002743 -0.10376932 0.20641251 -2.1589274 0.30498028 2.883447 -0.16964127 0.09815871 1.4424195 1.7970382 0.36027163 0.86800987 -1.0031772 -0.7256894 -0.24624927 -0.08343815 -0.5262101 1.4170178 1.7252487 -1.5677274 2.0433905 1.2858696 0.7850744 -0.18276632 0.110316575 0.49555576 1.8168175 -2.9602113 -1.2484137 -2.0927541 -0.026075013 -0.99026734 -0.11835619 -0.20421687 1.8740352 -1.5560784 -1.7838922 -0.3580963 1.256185 1.0343301 -1.084768 0.2556767 1.8909099 0.31914255 0.55819046 -0.5544943 0.2277298 -0.72560143 0.60963655 -1.5169717 1.1360168 1.5469669 -1.2838159 -0.9076472 0.2526629 1.8735888 0.28693283 -0.808252 -0.7852038 -0.8839105 -1.5524124 1.0967454 -0.12923905 -0.76702464 0.8370411 -0.4580404 -0.6153769 -1.8052692 0.25343114 0.45026156 0.61717343 1.7102922 -0.3965639 1.4544907 1.1769941 0.67893827 -1.0697298 -2.4550016 -0.52628326 0.0007386366 -1.1062981 2.133992 2.4752047 0.5913204 -0.19852403 3.3078904 -0.78428674 -1.8064237 1.1892741 1.7122867 -0.07078715 0.5396125 -0.5831813 3.3119044 -0.80060625 0.17573527 0.7392512 0.7382698 1.8810521 3.2041967 -1.7309479 -1.0899165 2.3415594 -0.21042034 0.45459983 0.74108756 0.14411539 -2.4762964 -0.2513555 -0.25558057 0.6798813 2.6375947 0.92328227 0.5748141 -0.7809294 -1.2627612 0.17951882 -0.90669686 -1.0521934 0.7473023 -3.4107404 2.9824913 1.630251 -1.4412544 1.0333362 -0.2637333 0.70348614 0.37845823 0.013493158 0.7148716 -0.7053469 3.2789772 1.0280268 -0.4243326 -2.8065894 1.6934453 -0.11538852 -1.5344057 -0.12733318 0.9160813 0.26713398 -1.7806969 0.47758028 1.316087 0.74626464 2.3845954 3.0513966 0.72053194 -1.0733335 -1.2345554 1.1407498 1.0049568 1.0091252 0.5372305 -1.0214814 -2.0815213 -0.9415829 1.3784797 1.2679154 0.39449447 -0.7586406 1.2248518 -0.3067925 0.68657386 1.1348616 -0.08454046 0.5706788 0.75177306 0.5692567 2.1484008 0.9234705 -1.9649739 0.49487653 1.2593901 1.4095247 0.37046212 -0.4700597 -1.0675482 0.98537 -4.248064 -0.38081446 -1.1848143 -0.9809511 -1.9073193 1.312122 0.07615973 2.7237554 -1.4008213 -0.9067617 1.1408212 0.07413605 1.4764243 -0.45536333 0.35934514 -0.03350687 1.9026265 -0.87447983 -0.6044398 -0.32357115 -0.12234545 -1.6130235 0.095839925 0.14699525 -1.6009556 0.10527219 1.8767632 0.9697355 0.6257301 2.086053 -0.48770335 1.1471347 1.7132939 -2.724447 0.5874382 -0.3359109 0.18956754 -1.0091916 -0.2096937 -0.09708361 0.74076015 0.15436336 1.2802982 0.24661851 2.7595272 -0.9935051 -1.7372925 0.94492173 2.1891358 1.544395 1.8478553 -0.92559206 1.2748333 0.16633438 -0.6134679 -1.5323002 -0.8020187 -1.5555818 -1.6043339 -0.20107497 3.0310254 -1.1413052 0.05011217 0.8069943 0.6327573 -0.09235313 3.7020836 -0.4108356 1.3028995 -1.8250033 0.25918254 -1.5451822 0.029325336 0.81617683 1.7214042 0.4775197	D-cysteinate(2-) is the D-enantiomer of cysteinate(2-). It has a role as a fundamental metabolite. It is a conjugate base of a D-cysteinate(1-). It is an enantiomer of a L-cysteinate(2-).
53239766	6.8571987 8.257738 2.3200068 -4.542527 -6.829286 -13.289741 -3.374763 -1.9507513 10.389217 12.298982 11.5848055 -11.501589 -9.0810585 18.255566 7.4356766 -1.0950788 19.65384 -8.064142 -21.465694 10.338864 -7.5191216 -24.119528 -14.775265 -0.23177212 -15.600275 6.944726 0.48761752 20.589909 0.6780987 -12.022747 3.345249 1.7917192 -1.2322439 12.049897 22.804333 -1.0913901 -3.9218898 10.47723 -6.2035046 0.5903927 -14.176794 6.938036 18.907362 -4.8580713 -4.714533 -0.5712585 0.25660053 2.09595 -3.4460466 14.473653 10.740518 -11.084231 10.858528 0.29011676 10.037865 14.504226 -3.2317166 15.824335 -3.905238 -1.4132617 12.728972 -12.323358 -4.245782 20.290642 -8.98465 -6.0305834 5.0294023 6.9924526 1.5999151 -10.325452 -8.727342 3.5799856 -15.708475 -0.96663123 6.675651 -8.720994 -7.6511106 19.01321 4.205546 7.229032 -7.451959 -6.115061 -4.2704964 10.575308 5.2385783 -6.687009 7.633201 -5.2883015 16.08598 -4.755119 6.186561 -2.4413438 -7.0146866 4.348174 -1.4113821 5.3776045 4.243934 8.542258 -8.184751 -6.881763 6.498167 -15.490628 -13.038835 3.0117207 11.831265 10.832691 -9.235925 -13.244676 -3.7972486 13.115265 -15.330211 11.433133 6.86205 -3.2596076 17.410578 -11.926517 -1.3995658 -1.9489845 12.495935 15.468891 9.739489 6.640879 -9.943255 -5.310644 14.4141 -24.545101 17.863995 6.8764195 -10.679007 13.2847395 0.028441641 2.6424036 -16.980413 8.63732 22.045832 10.284979 7.861668 1.1473972 21.151796 16.322723 -12.153585 0.7421993 4.11943 7.0804486 12.940083 -13.954723 -13.55438 12.6764 -10.599063 -0.085404575 -2.8281822 -0.5666605 -13.163965 4.4166408 7.5334187 1.4741234 14.644794 10.009939 18.862015 -9.050448 -13.641482 4.873338 -9.551743 -4.706461 -13.384653 -0.022648316 26.40662 6.4761186 -14.240893 -5.2579994 8.008835 14.479892 2.5352614 0.5011432 -5.1625643 -4.009828 1.6828351 13.362031 -3.616036 2.1114984 -12.257195 6.5416946 -16.1018 -1.0548428 7.3977385 -2.636309 -7.4528875 -0.8620219 3.2900999 0.87942994 13.905298 10.068655 5.8973765 -4.374018 6.9614215 3.7243776 11.425812 -2.143017 2.3817277 4.601955 5.1870418 3.314337 9.968138 18.884012 6.0025125 5.208228 8.348397 0.8397409 4.9780207 12.203168 1.2346644 -2.1413019 -14.255759 -12.209797 2.0644605 4.5850167 -0.9241789 -2.0684924 4.1892653 1.6664492 6.894362 -9.561892 -7.045434 4.178628 -0.5419023 -18.583204 -7.7115636 5.14929 5.2799506 10.480915 -1.2199878 3.2820807 5.8586745 -4.091901 1.1374259 3.7969253 10.567547 -1.2334805 -9.891319 -16.5445 -8.507243 0.6108819 -9.175883 2.4299467 -3.3490865 -1.6343108 -1.4574225 6.4405155 -6.3367925 -9.2487335 2.5815449 3.3433046 -8.966002 4.4537697 5.077636 16.724245 6.4313116 -13.340818 1.1921389 2.9240448 -15.225272 0.47574633 -5.8158207 0.12043398 -3.9412224 -8.09374 7.5411477 0.9562966 11.244327 -5.7694483 2.1174357 -1.1684413 -3.873263 16.027864 15.440228 6.6014266 -2.4056144 0.7622464 -0.49761397 -4.352396 -13.12297 -6.6137605 -0.0042534173 -0.3651865 3.6805224 -11.462158 -18.429762 -1.625849 18.433449 8.633846 10.357355 -5.421058 26.541142 6.192852 -6.205039 -24.767534 0.68196964 -7.1646457 9.089296 9.636953	Soyasapogenol A 3-O-beta-glucuronate is a monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol A 3-O-beta-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasapogenol A 3-O-beta-glucuronide.
101988	3.4382925 3.7588606 -1.6410317 -1.225284 -1.165302 -5.119598 -6.8630953 0.2619465 -0.44585133 5.267186 5.0533004 -4.413698 0.23641631 9.664305 4.450122 1.5827196 6.38558 0.20267513 -5.6625824 5.0251093 -5.1406507 -5.1597376 -4.740195 -3.383273 -2.3105586 2.355629 -0.34736732 9.913921 -0.5305977 -2.9224198 0.9897262 0.060969114 1.1292717 3.9082832 4.5804167 -0.9014139 0.65490496 3.6009982 -3.0408595 -1.5878894 -4.4133935 2.186242 8.183262 -2.4700975 1.8554995 -4.260423 4.262913 -3.4534225 -1.8190534 4.3133483 5.1977797 -3.0779276 3.7727752 -0.78122824 -0.19817254 4.602595 -2.129822 1.8110453 -2.018105 0.6949809 2.066063 -3.0766385 -3.7822795 4.9060884 -0.9182436 -2.6141412 0.25246805 2.799692 -0.1282644 -0.44170725 -2.0443244 2.8300207 -1.1925073 -0.4448461 2.7628355 -4.7989717 -2.4535139 7.041147 5.140132 4.373524 -0.13533387 -2.3788521 -0.2047504 3.9015517 1.7806369 -6.050111 2.3766754 -4.4438963 9.603211 -3.8756838 3.0037627 -3.978956 -2.707256 0.96998507 -0.85530806 2.726753 -1.7415565 0.29107907 -5.778161 -1.5413367 0.024561107 -7.6696186 -6.7554193 -0.1380254 6.475732 2.2981994 -3.8163166 -6.6484447 -2.619579 3.794622 -4.968427 -0.99687576 2.509907 -0.44309118 7.1112723 -5.1434917 1.8097918 -0.71712524 3.4445727 5.5409493 1.9379072 1.238078 -3.097335 -1.636919 8.286418 -7.846491 6.2800703 4.001375 -2.8625517 5.3937626 2.7983062 1.8383693 -7.6124754 0.23553841 7.417552 4.2161193 2.2471564 0.8116673 3.2055771 5.4870157 -3.4801028 0.08627202 1.1004133 3.6812453 2.496321 -3.9992177 -3.086077 1.6065149 -4.332806 2.1974256 1.0531526 -3.57755 -6.5821857 1.2220168 0.59568137 -0.42882648 4.360758 1.4227304 1.7923056 -4.7711644 -3.3806915 0.11760534 -4.1250086 -2.916084 -3.345693 -2.1123114 6.1867137 2.055328 -3.4027643 -3.5342865 -1.9868919 1.2161545 2.8746462 -0.14810765 0.0035505444 -2.2477603 -1.0816114 3.3280365 -2.6466153 3.8020325 1.7151315 3.1872668 -6.5610604 -2.1276023 5.1866035 -1.513861 -3.8809862 0.62141025 -0.50811017 2.3943787 5.8010015 1.304308 2.0104377 -2.4812021 -1.926942 -0.016760446 5.133077 -0.8248124 0.7070466 1.7902422 4.5442986 -4.4603214 4.077235 3.7912831 2.80396 2.8956006 0.9793036 -1.2135034 2.1325147 3.9198902 -0.912308 2.4621568 -1.5119245 -3.1228008 3.248977 1.9085982 -0.34173968 -1.4671854 -2.0715437 -1.809352 5.15294 -7.643596 -3.8012962 -2.0124133 -0.8442451 -4.2157073 0.87519264 -1.4565897 0.553269 0.7513634 0.9630843 2.9749773 4.80297 -2.1618168 -0.27491784 2.6194427 -0.04260674 1.6779964 0.1787452 -5.2188487 -2.9711287 -4.179145 -4.10306 1.8968389 -4.1670675 -2.0608776 1.3894247 2.779409 -2.4375072 -3.1777613 1.3463049 4.6355853 0.9500455 2.2875595 -1.1722589 3.476237 4.6160245 -4.194088 0.70908964 -1.8228334 -4.6532917 0.5941968 -5.0274982 0.74575275 -8.27875 -4.4999247 -0.33872455 -1.9313347 2.3524282 2.2161164 0.50872415 -1.5539389 -3.4260614 7.811701 7.1428547 -4.8964887 0.92994 1.9383643 -1.7979668 -3.7199857 -7.7974696 -5.823972 -2.0710049 3.7000852 1.9117948 -5.8168983 -4.449717 -0.8377391 6.2027793 2.8273253 0.064330146 -0.101810604 8.255979 -0.07842536 -0.93995875 -6.179821 3.0052762 -3.8591516 0.45153183 4.4999924	16-estratetraen-3-ol is a 3-hydroxy steroid that is obtained by formal dehydration at the 17-position of estradiol. It derives from a hydride of an androstane.
6246154	2.446113 4.008526 1.0234048 -3.4760046 0.74311674 -4.745063 -2.1490679 3.9985962 -3.3473814 4.1724834 4.379301 -6.8975763 0.5867586 -0.54910517 -0.057352737 -4.3904214 1.2130733 3.3004215 -9.686317 1.0336355 -2.8734043 -4.1721644 -1.9141321 -9.135692 -3.2327328 6.246137 0.81567943 8.131387 -3.663061 -5.7044697 0.35902306 -3.6867902 -0.2953314 5.640658 7.854306 3.9415808 -3.6828005 10.252891 -0.9400977 4.515868 -2.401044 -4.4853034 0.24054745 -1.2258883 -7.8428144 0.83391625 -1.3458822 2.6265488 -0.59922934 6.174247 5.170323 2.3201866 5.5167108 5.1514716 4.1417217 -4.501615 0.0243195 -0.54250264 0.21623576 -2.683243 0.22810501 -8.387748 0.22567609 9.810516 2.7397869 -0.4115082 0.8642281 0.17008495 3.5249262 -4.5858536 0.9656707 -0.7038765 -4.34627 3.3597124 -0.23222378 -0.22623348 -2.8822057 6.194392 0.9460525 1.0046142 -4.5919533 -1.9254923 0.54910296 6.2639866 1.7730694 -0.47198397 2.2139525 1.6530563 7.9844503 -6.0929437 1.7319459 5.233465 5.194502 -1.0669378 -0.4623475 -1.3456427 1.4738863 0.106363304 3.244485 3.0161936 3.516098 1.8059746 -5.7511973 -0.38477284 -4.793332 5.092356 0.8612035 0.28863043 2.9542687 6.905084 -3.5751102 4.0025406 -6.483542 -2.8556914 1.437332 -0.9718852 -1.897168 3.7148247 5.526475 8.346786 9.288674 2.7477195 -3.858083 -0.85552293 4.5542417 -13.837924 7.5149565 8.626058 -1.9699556 6.4349694 8.475519 -5.0046377 -4.551645 4.543937 8.021541 -1.4620515 4.399235 2.5094805 11.340557 2.9159658 -4.576412 0.35757062 0.9868556 5.0634885 9.619924 -11.228656 -4.6401734 9.380383 -7.42532 1.05236 1.9245541 -0.33236092 -7.9611683 1.8454791 -3.2626367 3.0703344 5.346485 8.342759 12.848638 -2.2846684 -10.912325 2.2444234 -4.3095336 -5.5436535 6.0842667 -0.358597 7.232404 8.361654 -4.6531873 4.8951674 2.8687263 6.5750117 0.6743902 1.1476407 -2.4642413 0.38334936 10.725052 4.9911427 -7.0602717 -6.939621 0.014768869 1.6806165 -4.882505 0.8270876 6.1603327 2.9696412 -1.8271364 -1.3916485 3.9868517 5.798684 2.3291745 9.050752 -1.4501241 0.25965986 0.036921322 3.3797448 2.0294886 4.67011 4.5806518 1.7811973 -4.254325 -0.47998607 2.5633442 4.148594 1.8881027 -5.587494 0.42504865 -1.3569155 -0.023624048 0.5753047 -2.2977293 0.093064785 3.3345013 -8.490389 1.6948912 -0.9448851 -3.6977077 -3.383607 6.201795 -3.8077228 -2.8436787 4.854824 -4.725849 5.2851105 -13.204911 1.0575663 -6.1190543 0.20319045 -4.05415 5.1872005 1.4004359 0.8610351 -2.6881707 -3.3587017 0.28748453 0.8421022 10.122643 -0.7074583 -5.7664948 -2.486775 -1.5886892 -2.4768512 0.7754787 -1.1216872 2.2487807 2.0796435 1.7946203 -2.256779 -3.7289171 5.501189 6.4877977 0.3094145 -2.7103655 2.3672702 2.72023 -0.8299427 6.321706 -6.338646 -7.3385186 -4.5701313 0.8665734 -5.604991 -1.2903696 -2.578485 2.8303792 0.077559516 2.9438932 -4.6750746 6.832142 -2.4516814 -4.5091333 -1.8553001 2.2733362 1.6369202 1.8095483 9.61875 -2.2888527 -2.8871546 5.0305715 -3.1870806 -4.627074 0.7194572 -1.0021847 -1.4037886 6.4185333 1.7237903 -0.308321 -2.423889 7.629115 4.8606277 6.1838136 0.35955277 6.6504264 -0.2497124 3.3594043 -5.84121 3.873246 -0.25786102 3.1689355 4.72015	9(10)-EpOME is an EpOME obtained by formal epoxidation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of a 9(10)-EpOME(1-).
72551465	12.873926 27.49673 8.714151 -15.027951 5.058958 -28.855137 -11.912378 16.988192 -7.3558655 21.727139 33.068462 -20.202456 4.7168307 8.500576 8.051553 -14.703492 9.942499 8.24659 -42.837463 13.530892 -21.251993 -17.948233 -16.260492 -27.879826 -23.030207 15.276651 6.46063 30.760237 -14.176016 -20.889828 -0.41814843 -8.881138 -2.6421607 19.50802 35.454453 16.838558 2.7486386 30.42884 -0.7775166 11.711029 -10.105022 -14.123548 -6.7824244 -9.640203 -26.157368 4.689675 6.928319 1.5685568 -7.7654796 11.793973 32.60402 6.0214734 22.142008 16.85717 21.312357 -14.095824 0.21384278 -0.60741407 -7.8573337 -16.718204 5.5113006 -22.598022 6.419389 27.686123 3.1653352 0.74118817 8.956371 1.2715361 11.032801 -11.748912 5.3096023 2.7913659 -23.1708 10.032832 -3.3545063 7.031184 -21.279604 17.519478 11.546557 8.340897 -13.735518 -8.852951 2.1801407 20.71911 5.2960815 -2.671724 10.208321 7.1467204 28.725924 -19.551699 -0.5306935 4.254758 17.286568 -1.6747307 -10.786916 -2.1653366 13.512517 -0.6064355 8.437337 10.8654995 15.39825 11.031657 -16.487337 -1.5516925 -13.156144 5.156787 1.6014004 -0.8523668 14.5279455 30.35606 -23.820415 -1.0774053 -25.397108 -9.084072 14.659787 2.733107 -13.263531 9.525373 22.584965 24.429722 37.35245 -2.333461 -19.893154 0.82508403 23.69127 -47.232605 38.50855 32.142647 -7.6368637 33.167496 24.78961 -12.075242 -21.616644 20.837582 33.18117 -4.0942516 14.255751 -0.5072162 38.56695 19.296421 -4.3455505 -5.4509254 8.454351 21.108456 36.43837 -40.574516 -9.600903 38.88705 -31.41301 -0.020904422 13.463921 -1.1768146 -32.64429 4.232882 -9.506059 7.1165595 15.928571 30.41366 39.2722 -13.8514185 -24.853832 10.309235 -21.682549 -17.009462 22.29773 -8.759195 27.11019 25.418167 -21.520666 6.40037 7.213543 21.034348 8.836088 -2.6999037 1.0022418 -4.3267255 36.912502 11.79437 -8.774152 -12.807913 1.6444983 3.4998553 -11.598958 -3.9701576 20.202932 3.4048493 -7.4967976 -5.2323103 9.098225 8.934507 15.28115 25.707563 2.3382826 -4.618798 -3.6815095 11.918725 9.638238 1.4243547 5.4527497 2.5963864 -9.686931 -8.198953 13.738801 16.08617 7.2036915 -4.67233 3.9047508 -9.462855 16.044712 8.350861 -4.035879 6.009089 10.6578245 -9.199263 3.458346 5.271927 -2.9119246 -1.2975168 20.05254 -5.977483 -7.386983 4.365641 -16.715965 10.859842 -36.88641 -3.3418324 -13.987917 -4.1489315 -5.162319 6.1870565 3.709722 15.198645 -6.968205 -13.157632 4.5557346 1.6133149 30.802591 -8.603075 -11.436291 -10.881909 3.757982 -3.3565378 1.6413999 -10.624946 11.733292 7.15096 1.1025207 -5.9743276 -8.349291 16.178652 23.74413 8.766141 4.6834064 2.5684984 2.825894 0.87271047 16.553438 -23.362814 -16.560663 -11.943769 4.283944 -13.424114 -7.864624 -8.912877 10.138713 -2.0602584 13.929474 -2.1904771 20.542217 -9.056109 -7.65342 2.3957632 13.20538 2.231312 17.125553 21.946619 -1.7998898 -10.789192 12.09259 -3.2861352 -6.24016 0.46263263 -14.4857235 2.5868638 22.084394 2.880106 1.6283784 -13.082899 15.612188 6.1302495 21.331575 3.4113123 19.177814 -6.4523306 10.1519165 -16.83863 1.3445686 10.240619 6.472655 9.5399475	(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA.
70678853	-0.20159456 6.8766026 -5.971589 0.38670495 -1.5120493 -3.0968218 -9.858606 -1.1528856 -3.4716606 0.59331787 6.035672 -5.562332 -1.310398 11.962248 2.021125 5.4286895 7.375893 2.1755748 -10.746531 7.8471828 -8.975319 -2.1524909 -1.3279666 -6.512794 -1.0614246 3.9799833 -3.9666214 10.270479 -0.23796123 -2.5393724 0.15929478 -1.0463983 7.769636 7.7616405 3.9061935 2.2961435 1.5453348 3.089273 -1.7437775 -2.2988317 -6.2982807 -0.026899964 3.4008033 -5.5613947 1.648462 -5.0885673 7.3277946 -8.063344 -0.2915162 3.5461173 3.1875727 -1.8108522 6.230368 0.3355201 1.0316663 5.585556 -4.2901554 0.08020382 -8.175033 1.1390464 -1.5900987 2.2288818 -1.4998906 6.4222693 -1.1369989 -0.6930773 -0.77951217 7.7776604 -1.9037051 -1.3043536 0.3426195 8.307515 -2.2477496 -4.508173 2.2431042 -4.748707 -3.1316984 8.5357485 12.798973 8.520696 0.44971246 -4.209509 -0.1620579 4.2792025 1.8085719 -5.935369 2.421718 -3.7041116 15.245809 -4.689204 -0.32376224 -6.5447693 -3.7965817 2.6296299 -2.9641914 6.98964 -5.416455 0.5968986 -6.318374 -0.46046734 3.0410676 -10.41914 -9.753057 -3.1564198 8.455611 0.7544133 -2.9993968 -4.7175264 -2.0855012 6.629195 -3.9598777 -5.1452103 -0.113461524 -4.0251203 10.122878 -9.335301 3.2146137 1.8606842 2.2839403 6.499729 1.1374493 -1.4966688 -7.1406546 -2.5504794 11.096157 -8.911935 10.731192 4.6426067 -1.3414193 6.50383 4.458877 0.03805252 -14.327347 5.606141 12.759792 5.9756947 2.354706 -1.7821602 3.8131804 7.97377 -3.9586372 -2.262408 2.169205 5.118165 4.0063825 -5.267829 -5.5938177 5.229526 -8.063528 3.201147 2.82714 -3.6748507 -11.423424 -0.3354419 -1.0916138 -3.188425 10.542437 -1.1394857 -0.65137255 -8.093207 -2.442533 -0.88139504 -11.395222 -1.6583908 0.16469587 -5.5913177 11.165701 5.3795514 -2.3598967 -4.316235 -5.812488 -1.3114403 6.25844 -2.9982798 2.8799393 -5.2001543 -1.3644315 2.9818482 -4.1136384 3.516893 5.1597013 1.1017529 -5.6009817 -2.413404 8.898574 -3.982008 -6.3920074 3.5006547 -1.4637969 0.7420641 11.909994 1.6856232 2.0138493 -3.5966635 -6.43247 -1.7108387 4.2856717 -4.015195 -1.4052385 -0.49499992 8.32883 -8.976869 6.541127 2.9747317 3.4921951 4.2790318 -1.6999774 -1.3733795 1.9162955 3.9979978 -1.150126 8.194102 3.4844568 0.24573514 9.895692 2.6977224 0.12552163 -1.411348 -6.2349057 -1.366969 8.419744 -13.03241 -6.295171 -5.116176 -5.459592 -4.368684 3.948429 -8.166524 1.7830608 -3.556161 1.7164307 6.1990376 5.8329625 -2.1460357 -1.7461596 3.3398724 0.32706323 3.6005657 -0.2357948 -0.54305124 -0.3648349 -11.934762 -6.9031196 4.803653 -6.453314 -3.6392565 8.327494 3.8814855 -4.517961 -1.5756087 4.197102 7.891011 5.3414593 2.4754663 -6.125063 0.61127806 8.759527 -7.6359353 2.4947512 -5.5208864 -7.581655 0.9673895 -7.3168015 3.5176852 -14.740213 -4.765429 -1.6805727 -1.138932 4.4976444 5.6101675 1.3153749 -3.357329 -1.0610411 9.149322 11.767035 -10.438585 1.5840461 3.8752363 -5.352255 -3.5379448 -14.343129 -10.228283 -6.219273 7.2547064 2.3590105 -6.859958 -0.4272393 -2.5382943 6.360107 -0.7018542 -1.1593833 -2.015997 9.6681185 -4.0177546 2.0398238 -5.269443 1.881795 -1.4658308 0.29574472 3.8187995	Lorcaserin hydrochloride hemihydrate is a hydrate that is the hemihydrate form of lorcaserin hydrochloride. Used as an anti-obesity drug. It has a role as an appetite depressant and a serotonergic agonist. It contains a lorcaserin hydrochloride.
11389353	-0.4812835 -0.29190242 -1.2355967 0.40178013 -1.4489905 0.15263061 0.746848 0.28918916 -1.2552103 1.2969797 0.734717 -1.0170106 0.89486325 -0.65272176 0.42589304 -0.6314705 0.0059674084 -0.7969689 -1.6301187 1.1878128 -1.2558587 -0.0077988915 -0.8240173 -0.49967587 -0.9109763 0.07792712 -0.47707996 0.31707406 -0.25483567 -1.6683218 -1.3207723 0.122107044 0.1511883 1.1966188 0.1414187 0.057972148 -0.29240277 0.33219865 0.8795985 0.51994014 -0.6557646 -0.007939272 -0.6527581 0.6382599 -0.7348213 0.14180791 0.9129853 -0.8517978 -1.3686105 -0.32428163 0.6749809 0.050662953 -0.034631256 0.44391823 1.0527773 0.52176785 -1.0932301 -0.2962733 -0.29072493 0.13694584 0.70892256 0.007172115 0.41651294 0.5226434 -1.1545523 0.9792 0.37156203 0.073407225 -0.0042521358 0.07518325 0.35505372 0.58267075 -1.124816 -0.12536123 -0.32948247 -0.22368437 -0.8108125 -0.35561597 0.46115407 0.9278711 -0.29055518 -0.7307242 -0.50722 1.4040455 -0.17739077 -0.502403 0.12984489 0.10670698 0.44474617 0.30739543 -0.12330726 0.28039935 -0.78750694 0.34229156 -0.3410793 0.28403336 0.7013137 -1.5632734 0.22136503 0.19815156 0.22970036 0.558318 -0.34244666 -0.035387225 0.53533673 -0.5242803 0.80307317 0.20980391 -0.5688823 1.0061666 -0.49344748 0.6719324 -0.794998 0.12915549 -0.6128124 0.34830362 0.23416692 -0.25146073 -0.14700145 0.39895505 -0.38836637 -0.595253 -0.54269975 -0.30386162 -0.39186627 -0.22208506 0.4874258 0.97908664 0.63377774 0.41959915 1.0788043 -0.9608576 -0.99761844 0.60172576 -0.24983704 -1.2158662 0.52628136 -1.0597494 0.9432836 -0.11717371 -0.46028632 0.45969796 0.52517205 0.47086498 1.5066744 -0.07469837 -1.246619 1.068936 -0.60393155 -0.13948005 0.34737486 -0.30198956 -0.15631118 -0.09831776 -0.024417251 -0.10859069 0.6327748 0.22685286 -0.0379411 -0.27616087 -0.027842917 -0.30932906 -0.91479224 0.84576964 0.44033515 -1.5021496 1.1317519 0.7273134 -0.53474104 -0.07561152 -0.003314525 -0.24818982 0.23886982 0.34598702 0.29455525 0.14936723 1.5964985 0.33542198 -0.2609148 -0.5135121 0.38085625 -0.012196887 0.12777904 0.12086769 0.32055575 0.9307171 -0.97892725 0.5637136 0.16867283 0.049195927 1.758729 1.0626512 0.3421147 -0.23696548 -0.63149536 0.49129435 1.1751704 0.38861492 0.66856873 -0.16035283 -0.4115541 -1.2103028 1.2401928 0.9720731 0.32744935 -0.19259861 -0.121852905 -0.49312747 0.054021418 0.44925004 -0.43076366 1.0750263 0.9605585 0.34151205 1.6135303 0.3369876 -0.5447666 0.8903311 0.08824754 0.7036622 0.5630207 -0.94641113 0.2794934 0.12761973 -1.8299828 0.24051376 -0.15171748 -0.712762 -0.29035747 0.12047239 0.26488045 0.45717812 -0.20079823 0.37496638 0.12483359 0.42372707 -0.70112365 0.30944446 -0.11227693 0.08921337 0.70444316 -1.8772644 -0.64639336 0.16874436 -0.70213586 -0.5867941 1.1169446 -0.5157492 -1.0501586 0.2591334 0.377965 0.31192642 1.4639702 1.228813 -0.15784374 0.7730272 -0.1298935 -0.81942844 -0.03935212 -0.19928116 0.0850092 -0.20249622 -0.6228601 -0.19079475 -0.26059875 -0.3964556 0.26012647 0.28954026 0.94637644 0.15126659 -1.2665933 0.18574205 0.7216639 0.6922139 0.47260374 -1.2225727 0.4873026 0.69689417 0.10620591 -0.6004641 -0.2826593 -0.8607666 -0.96207416 -0.10116899 1.693821 -0.94076234 0.054720372 0.43632478 -0.018650956 0.5614953 0.7214923 -1.1588956 0.40828028 -0.7779406 0.48427153 -0.02520658 -0.0021849796 0.87301767 0.90208215 0.001774162	Thionitrous acid is a nitroso compound that is hydrogen sulfide in which one of the hydrogens is replaced by a nitroso group. It has a role as a signalling molecule. It is a nitroso compound, a hydracid and an inorganic molecular entity.
135538	-1.3189704 3.015665 -0.4993276 -2.5454063 1.9295628 -3.231773 -3.5092196 1.8795729 -2.6149616 1.7909796 2.215405 -2.8495073 0.6468702 2.3951979 1.3292228 -1.3113701 0.86449933 -0.06061744 -3.9851038 1.9580693 -2.6553729 -1.3299408 -0.9686202 -3.8018045 0.5401909 0.16872965 0.28822714 3.064818 -1.4196391 -2.2651937 -0.04811932 -0.92979264 1.4258424 1.3638967 0.3503943 2.803703 0.44916618 1.6149132 0.5825025 0.6640976 -1.7728724 0.72091615 1.1057537 -1.5745099 -1.3570503 -1.1770216 3.2999609 -0.75501204 -1.1076117 2.7859135 2.6515334 0.5388794 1.5153915 0.97342235 -0.91602296 -1.1385391 -0.6069401 -1.5070789 -2.2869787 -0.6272133 -0.34158772 -0.12385967 0.42820704 0.110200614 -0.63670766 1.7299807 -0.15984756 0.48891956 -1.6714153 0.91610014 0.13772619 1.1189339 -1.1072414 0.8521391 -1.4559596 -0.2950555 -1.4725775 2.3301592 2.139888 2.3891568 0.19792478 -1.9278135 0.06342946 0.047922462 0.028917864 -0.7346715 1.3098385 -0.39755642 3.4376678 -1.1471239 -0.88401157 -2.4402144 -0.80456376 0.55239934 0.931522 0.022491619 0.47028825 -0.03115958 -3.4471927 0.68459904 -0.3189585 -0.62207305 -2.6347878 -0.9459119 1.9662744 -0.056816466 0.56386375 -1.1232443 1.0891713 1.3719501 -2.604224 -1.6429974 -1.7505761 -1.9258947 3.409358 -2.5916877 2.2342255 1.0141132 0.27442145 3.1026816 0.4567349 -0.44214064 -3.0849266 -0.35466567 3.252998 -2.4287782 2.1058187 3.3505454 -0.0402008 0.8954951 2.731561 1.1948766 -2.9005709 1.4938028 2.6925306 1.3986046 -1.5281128 -2.6098971 2.6691406 1.9043723 -0.8566514 -0.47757047 0.98990047 1.6775744 4.8129706 -3.566416 -1.5645093 2.406708 -4.010967 1.2477188 4.9500694 -2.3886936 -4.261068 0.6968895 -1.3653458 -0.15024339 2.5622187 0.75472486 1.1212645 -2.9931486 -0.96328646 -0.9523407 -2.3795269 -1.4827577 3.3149137 -1.540721 5.496659 1.4206111 -1.5805583 -1.5399791 -0.11930011 -0.77395153 3.3581183 -1.0032555 1.4008263 -1.8653197 2.8178225 0.34314525 -3.5665257 -0.4409777 3.279834 -1.0270435 -2.4975734 -0.4052456 2.0777347 0.5757725 -1.7763435 0.5343895 -0.59753394 0.039409287 4.2487493 -1.0638276 -0.46281457 -0.7298094 -2.4543827 -0.002320573 0.90958375 0.36678547 0.54109573 -0.7236303 -0.12930351 -5.2580028 0.6421073 1.6071138 0.39857766 0.69872653 0.40775758 -0.4392233 3.1835978 1.9352193 -0.8303871 4.010422 1.014801 0.61800206 1.780421 0.78344697 -2.0840805 2.0715768 0.14109533 -1.6381152 1.1989584 -4.161484 -3.7543378 -0.21088496 -3.0692 0.57822406 3.0342028 -1.1121693 0.1198771 -1.3423146 -0.6366452 3.992644 0.037950248 -1.2504488 -1.3648872 0.5893644 -0.49774697 0.29985723 0.82857347 -0.03577192 0.23228313 -2.0081413 -0.91048217 -0.025539503 0.251395 -1.443603 1.6717876 -0.23878495 -1.680841 1.8041004 1.131521 2.7297146 1.9555845 0.25604206 -2.1725771 -0.47684544 1.9636681 -2.5174294 0.13473803 -2.7343364 -0.94386065 -1.7406645 -1.768271 1.544929 -2.4649186 -0.7420404 0.13435428 1.757865 0.9885427 1.7545209 0.2515158 0.4877637 0.21786629 2.493719 5.1253633 -2.1551309 1.2851615 2.2309368 1.1069429 0.9386306 -3.3026786 -3.8721664 -1.4535185 3.0766563 2.5580282 -1.9216 1.6316433 0.109908834 2.373189 -0.44708452 1.4501853 -0.2248558 3.3536801 -0.43749475 1.0478921 -2.6312819 1.0195404 0.6826453 0.35117367 2.199395	4-(hydroxymethyl)phenylhydrazine is a member of the class of phenylhydrazines that is phenylhydrazine substituted by a hydroxymethyl group at position 4. It is a member of benzyl alcohols and a member of phenylhydrazines.
71728423	3.4278533 7.4772353 1.9327917 -4.921636 -2.444569 -7.1448565 -5.150259 2.7266393 -6.189342 6.2565846 8.806274 -5.4327106 2.2758253 1.757072 0.8869463 -4.4246535 3.3375816 4.215788 -12.335016 2.959921 -3.3974357 -4.6167364 -2.6425512 -9.1458435 -5.2079597 6.4783535 2.5169458 10.996256 -3.6038125 -6.561345 0.006134361 -6.49966 -2.207345 6.024369 12.698038 5.5167947 -1.2418493 9.165868 -1.7377331 5.2067533 -0.9623071 -6.666414 -0.28113872 -1.0362101 -8.058125 1.9899861 -0.77498627 2.1906853 -2.949657 5.6663017 8.005125 3.1072106 7.4393516 5.6920757 3.9720614 -4.6324883 -0.1410268 0.7524597 -0.07153705 -3.5086205 0.68117625 -8.890083 -0.9584815 10.816636 2.4151993 0.12973896 3.2039895 -0.035401262 4.685451 -8.626704 3.2474096 0.13164161 -5.220513 1.5134676 -1.5777943 1.9931797 -4.548739 7.471045 2.032128 1.9738195 -5.295086 -1.414424 2.1422086 7.8292117 2.183646 -1.3216122 0.4179545 1.1257696 8.563519 -6.8521376 1.5921328 3.4668458 6.0070505 -1.82321 -2.238767 -0.099777594 0.49280176 0.754082 2.008683 2.0455241 4.8538485 0.48173118 -6.0511446 -1.9322236 -4.8603506 5.1770396 -0.58415025 0.6966039 3.6863554 6.4991655 -5.032182 1.4678352 -9.340267 -3.8268726 1.506757 0.39493507 -6.0161047 5.06994 7.3414345 8.692178 12.305441 1.3048106 -0.16406888 0.05047518 7.2592316 -17.470573 9.059537 11.899604 -5.0340548 8.134581 9.06828 -5.7145205 -5.315442 3.8155065 9.23645 -3.3980777 3.9343624 0.5987799 12.216615 4.1869617 -2.7490692 0.023535326 2.5030184 6.279172 9.654781 -13.198845 -3.391948 9.787202 -7.600813 -0.942261 -0.23226231 -0.59348625 -10.354033 1.9286662 -1.7722992 1.7235476 3.4689806 8.456493 13.209579 -3.508191 -11.985932 4.9754977 -2.3582041 -5.8006554 7.683743 -0.51024085 5.468254 8.766833 -4.523795 5.2119374 1.0374506 7.7451506 0.09892774 1.830721 -1.9888362 1.5061979 11.719761 5.0134006 -5.505435 -5.8419757 -0.06367621 2.5072153 -6.0327377 1.1002955 6.247073 1.9500542 -2.7293715 -1.8472369 4.635658 6.465779 2.7654114 10.332755 -0.12706469 -0.6036509 1.2815692 5.4706316 5.3630657 4.1470137 4.9221797 1.7030407 -1.4453354 1.3925451 3.1384027 3.0181427 4.0480757 -4.637383 0.75249106 -4.001692 1.9060715 -1.0814649 -1.85288 0.73322225 4.236167 -8.5880165 2.5338764 -1.9781308 -0.81676424 -5.68586 5.667827 -3.8115842 -2.7176127 6.4144125 -4.7487917 5.4493313 -14.980532 2.1979446 -7.1717906 -0.43947363 -4.9497995 5.354479 3.0003662 1.2655344 -0.8372564 -3.882635 3.4457502 -1.1452881 10.564556 -2.8684816 -7.7934613 -5.882648 -2.0681975 -2.0392916 0.67697364 -3.0033584 3.0649707 3.5940933 -1.1030126 -0.9619931 -4.8054414 8.207386 8.971305 1.6064905 -2.028168 3.5347965 4.351338 -2.5731492 8.777443 -4.4717197 -8.160522 -4.4669666 3.1381433 -5.0587897 -2.2207344 -3.3146188 2.480008 1.7229161 5.8023033 -3.3662105 8.532052 -2.7452645 -4.3732433 -1.7138819 1.0084376 1.9408642 1.4921494 12.346494 0.3079913 -0.30956295 5.8669305 -3.5045786 -5.7883277 4.4623528 -2.0818996 0.8738377 7.9254174 4.729295 -1.4695847 -3.788674 8.077443 6.388373 6.016384 1.0503289 7.124379 -2.2536058 3.0207906 -4.6004295 2.0286481 0.54013276 2.2019358 2.8552458	(10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid.
56600676	2.7854197 4.420557 -2.1341445 -2.178476 -3.3563478 -4.4233236 -3.2220802 -0.55271244 -1.5105101 6.372971 3.6266341 -7.3668675 -1.0293815 6.939307 -0.54411966 1.0857573 6.3347797 -3.0700502 -7.3655696 4.26177 -7.0967603 -6.551604 -5.7846756 -2.6807272 -6.0811973 0.9854519 1.4068824 12.938099 -0.32579133 -3.7189875 2.0585804 -1.7927355 -4.352168 4.602807 8.325097 -0.5747478 -2.1485384 4.158552 -5.0409875 1.91281 -3.5127687 0.122383356 5.990954 -1.3926558 -4.4149914 -5.269224 1.9104645 -0.9868769 -0.35094532 5.502225 5.1925626 -1.1742015 3.5513167 0.15415952 2.033609 3.250763 1.0976993 4.156586 -0.4730367 -1.163033 2.059888 -6.422054 -0.16044378 9.494499 -1.6484951 -0.20162949 4.7770233 4.1124754 2.9982872 -3.1550643 -3.3516552 4.5468564 -5.638785 -1.2035291 2.5596259 -3.2148144 -3.561953 6.903343 3.8642356 5.0218983 -4.2026935 0.27625132 -1.7208188 6.8082805 3.023669 -6.2847447 3.4812093 -2.647331 11.212888 -3.6212707 1.123126 0.5428609 -2.7022023 2.070364 -3.850662 4.701472 -1.307885 1.9721714 -2.8013191 -0.94407904 2.7283993 -5.7845087 -5.744822 -0.31786865 2.6128182 1.9712491 -5.9733806 -3.8784056 -3.4564505 6.120048 -5.6329083 -0.68734455 -1.1839397 0.6226589 3.422333 -4.0895495 0.06665482 0.58152103 4.378713 5.569345 1.7932844 3.0049837 -3.1527069 -1.5068853 3.7769957 -8.727306 8.308965 4.913989 -2.532594 4.7880335 6.4000607 -1.0497637 -8.6005125 2.2949657 5.3126426 -0.5119051 2.1133926 3.6331825 8.815011 3.6998315 -5.9108605 -0.8772611 -1.2368884 4.8718386 1.8326261 -5.700924 -2.9640012 3.9123683 -5.207035 -0.40340954 -4.12123 -1.7103997 -7.4816337 3.7938101 3.8602667 -3.0426424 3.5210161 4.4204135 5.2369742 -3.3193476 -4.9374843 2.4821358 -3.3656352 -5.6751375 -7.34292 -1.8269814 5.982313 2.357374 -2.9648657 -1.2757969 -3.1320658 4.9530187 1.1341279 2.3362694 -2.8727767 -3.9057064 1.9294701 7.197272 -4.0926037 -2.613875 0.9346756 3.9114733 -3.6492043 -0.3957862 5.4872894 -0.16077499 -4.328082 1.5217601 4.0322347 5.4435077 6.911714 6.9395766 2.601204 -5.1771293 0.548953 0.42235965 5.641267 1.9990053 3.0604649 2.8224602 1.3081656 -0.45464247 4.8413544 5.6054516 2.7363987 1.075443 3.0484405 -0.7010424 2.5920618 4.058061 1.1691223 -2.434671 -2.932547 -4.742689 0.11745185 1.7941356 -0.30660564 -3.5763917 1.1668516 0.35205752 2.2799308 -1.194484 -2.4221218 1.4773724 -5.3706503 -2.9007723 -3.6268249 1.3498572 -3.5602925 5.8753176 2.1767056 0.37164646 1.5512275 -2.6942492 4.0822225 2.4779358 3.868038 -0.07616117 -1.0665605 -5.666102 -4.286403 0.31903654 -0.36991355 -0.008797638 -1.4759189 -0.67734253 -1.9167001 2.7021136 -2.9374123 -3.475331 3.7745676 2.498327 -2.6393502 2.6750126 -0.5038593 4.123782 5.0967984 -2.9626927 0.07939193 3.1094928 -2.8637395 0.20902435 -2.655257 -1.7089326 -3.529941 0.019161686 1.4438744 -1.7649738 4.1290374 -0.91369814 -2.5399184 -3.1952143 -2.912186 4.6468186 5.3358216 -2.2212296 0.237803 0.1038284 -1.2897031 -6.4915695 -9.884581 -1.6894023 -1.5787169 1.7848479 1.5157695 -4.0189643 -7.0352383 -1.5778873 6.023609 1.2724164 3.004536 -0.102913454 8.254153 -2.0463347 -3.1743174 -10.238036 0.7290154 -2.2003877 -0.4044804 5.236546	Lobophytumin F is a diterpenoid isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbotricyclic compound and a ketone.
3081372	-3.0475678 18.786926 -1.7090193 -30.987823 0.9976995 -36.647213 -16.244806 11.372945 -20.494682 4.948415 19.479746 -31.837677 6.2725773 0.6299562 -0.35383415 -13.357417 -0.791036 -0.3154453 -31.15544 17.787512 -31.175344 -11.829661 -11.833054 -26.214582 -11.898319 4.830483 11.855242 21.993275 -17.838675 -22.939442 2.5725796 -11.961168 1.111007 19.169043 9.2140255 12.370789 1.3088579 10.758636 2.5274532 26.793108 -12.061347 -2.4166632 -4.154075 -3.7558622 -33.109943 -8.814734 9.490568 2.3062563 -9.27297 21.710747 23.10115 10.429607 2.6609538 15.181655 12.499964 -4.1205025 10.673301 0.03155428 -11.783071 -8.441832 -4.2276535 -15.607402 21.635822 15.884724 -19.002317 15.797801 13.728423 9.971998 -0.74713826 4.577702 -0.7445654 23.638302 -26.831528 -2.6602416 -13.95719 0.013869137 -19.715763 1.3216151 9.887952 32.372486 -21.77959 -12.744723 -9.219234 24.023863 13.863945 -14.23866 9.329927 10.608595 28.199348 -2.2875123 -5.9479127 -5.288768 -9.883479 13.034041 -4.936921 8.934174 -2.2899652 1.2548021 -24.63881 6.3050184 4.677504 2.5875921 -19.891422 -17.376856 9.285337 -13.501509 -6.9781084 -6.134108 -5.278107 23.415493 -20.08966 -23.453941 -22.041769 5.8901505 14.33533 -13.434982 15.220965 19.608398 13.157207 23.213808 9.549219 -4.1649666 -21.058062 -0.008524804 24.824074 -29.8972 38.074135 39.850487 5.9215117 8.330468 41.59397 3.9094234 -29.74475 24.752768 25.874992 -4.881372 -9.941942 -11.232759 38.760933 5.4887094 -5.8501 -12.244894 9.190971 24.194427 36.179996 -40.132862 -4.1639333 16.185053 -30.205751 0.78179514 15.158561 -4.74351 -27.497118 7.2989144 -4.7864766 -5.0019293 22.098143 11.425727 22.769144 -19.787216 -27.393406 2.2679343 -17.536957 -26.344639 11.038328 -29.683002 45.67496 12.784438 -13.869703 -4.8064227 -17.08909 14.998466 14.86578 2.7157698 0.5714765 -18.367916 35.80615 30.029564 -39.415752 -42.208237 28.970877 -5.7302504 -18.170427 9.272565 28.55309 6.7954345 -16.682915 9.499138 9.760839 22.286533 40.925735 20.678997 7.686557 -20.539795 -16.092102 0.28184706 11.950528 6.7512956 5.460484 -8.991736 -6.3087034 -27.284533 8.722109 16.567469 -4.095744 -1.3558269 20.374342 12.577034 24.11003 22.192627 7.9977 8.384578 7.1176085 1.4654982 14.026467 16.519327 -24.984785 2.9286027 7.627164 -0.16880248 7.1058793 -8.287723 -21.12927 1.8066341 -36.188446 4.2302823 -1.1305813 -1.4271836 -22.027687 12.506948 -2.8802013 14.246842 -21.064554 -12.90255 12.215381 13.288815 11.144566 1.1080556 1.1861196 4.623305 12.355693 -2.5414367 -7.1546674 -4.6675067 6.942143 -16.013811 2.5463645 -1.6642972 -19.191708 11.759322 26.731445 17.764347 0.8324213 13.148233 -18.055239 7.036561 27.070923 -17.196163 8.031218 -7.919113 2.6986177 -18.307524 -13.030576 4.8465514 -3.3191926 2.0350196 5.5696692 15.647679 22.604944 -4.4906344 -6.3957205 -2.2362118 6.739213 23.356499 34.512142 -18.47924 2.9458842 9.567214 -12.856056 -6.642003 -21.780392 -8.102039 -10.446722 19.509735 27.59293 -6.2300158 6.68174 1.670185 13.0229225 -11.428559 35.166763 -1.5432483 20.76569 -17.844242 -7.5089884 -23.285406 3.1987581 -0.3086479 12.914451 12.103723	Angiotensin I is a ten amino acid peptide formed by renin cleavage of angiotensinogen. Angiotensin I has no direct biological function except that high levels can stimulate catecholamine production. It is metabolized to its biologically active byproduct angiotensin II, a potent vasoconstrictor, by angiotensin converting enzyme (ACE) through cleavage of the two terminal amino acids. It has a role as a neurotransmitter agent and a human metabolite. It is a tautomer of an angiotensin I dizwitterion.
16218971	-2.0814922 4.165283 -2.001511 -4.28971 1.4180018 -7.7347903 -3.8995693 3.8600621 -4.753627 1.7448937 3.6155062 -5.6357512 1.2933939 1.1483808 1.6898999 -2.655988 0.8772413 0.18243995 -8.096249 4.2958055 -5.472939 -3.1408167 0.6128002 -5.7810364 1.1224117 -0.06631276 -0.12883031 4.4906735 -3.1606755 -6.0361013 -1.2264113 -2.2778802 2.4568996 3.6548061 -0.58720326 4.6230803 1.0576866 3.4650917 0.8693647 4.1330695 -3.4737358 3.1076698 0.93081903 -2.6347222 -4.4134502 -1.1579516 5.110803 -1.6906778 -2.6696239 3.6571448 5.753803 1.7089909 1.8656789 2.705543 -0.8487284 -1.2389576 -1.0967463 -2.2780018 -3.1495373 -0.95897704 -0.10087469 -1.162559 2.5318954 1.9210901 -3.8461366 3.2343307 1.1631451 1.1936584 -1.4211901 2.1363702 1.2247939 4.0490766 -3.5037093 1.1843784 -3.1574929 -0.3056539 -3.3610399 2.7288983 3.4975903 6.6667104 -1.2950073 -3.7411098 -0.42461446 1.6175839 0.6571893 -2.5263026 0.24447468 0.036986172 5.08398 -1.0014424 -1.8607134 -4.1622963 -1.8779615 3.5416398 0.82609504 1.6139625 0.26358747 -1.192836 -6.3164487 0.6168016 -1.7136964 -1.453224 -3.2874842 -2.952265 0.8898633 -1.2646608 -0.78075695 -3.8634148 0.58426815 1.78214 -3.8375852 -3.7982347 -4.818721 -0.997411 4.0217323 -2.733203 4.0681944 2.6316788 0.6933838 5.335169 0.6160218 -1.8651031 -4.682514 -1.7627943 6.4661183 -4.7699466 4.749369 7.237306 -0.5752566 0.17327605 6.1682935 1.1706713 -5.681846 1.8942995 5.3783154 1.2087115 -3.9248366 -4.223814 3.993782 2.8695374 -1.255179 -1.116661 0.2926368 3.9603212 9.387556 -6.4768605 -2.266265 2.64563 -5.5284524 1.3996509 7.839677 -4.491137 -8.760978 2.1316545 -1.4882064 0.523154 3.942207 0.82103705 2.0692081 -5.9984484 -2.9327044 -1.4268361 -3.5837607 -3.196991 4.078046 -4.6641197 9.756808 3.240919 -2.8526506 -2.7907145 -1.3613409 -0.61412764 5.0096016 -0.21995953 3.08775 -3.0525074 7.06476 1.5557673 -7.088869 -3.4666018 7.766284 -1.7646738 -5.4853415 0.44558245 4.8768697 2.6905835 -6.4972134 1.3053491 -0.7557915 1.8025177 8.43369 -0.3349231 0.70147526 -3.2319074 -4.8318186 -0.942673 3.823652 1.4695306 -0.1253717 -2.7313468 -1.7128599 -8.22034 1.8622184 2.6459885 -0.20682052 0.8866165 2.6320918 -0.7823469 6.2030783 3.731944 0.33797365 5.9270515 0.95026475 1.3241134 4.9650335 1.4362355 -4.432686 1.6540644 1.1020727 -1.5211294 1.6740515 -3.046584 -6.68707 -0.89234805 -7.3938966 1.9851439 2.659674 -0.044351637 -1.5198892 -0.20457605 1.0312983 8.038238 -1.0194703 -3.4821627 -1.6381886 1.0679662 -0.11694473 0.5592427 1.1046827 -1.8805138 1.5567397 -2.451412 -2.3514671 -0.41552582 -0.3075097 -3.0028 1.9613216 -0.6065074 -5.315571 2.276236 3.991912 5.551909 2.177917 -0.2320282 -4.9653983 1.0536597 5.6540775 -3.3372939 1.392455 -4.381702 -0.9723501 -4.2060885 -2.9387848 2.5998714 -3.5906503 -0.024425179 0.04893467 1.7943461 2.4482908 1.5614421 0.25369546 -0.61003184 2.9094107 6.901097 8.179671 -3.4568148 0.90832496 3.7094584 -0.22402039 -0.75131315 -7.1313233 -5.1981053 -1.6696551 5.500934 4.074242 -2.3529842 3.943059 -0.5466197 4.301726 -2.163256 5.1427407 -0.81065595 5.3745327 -2.9375982 0.5947503 -5.2106977 1.3044893 0.48156172 2.545724 3.9658716	N-(alpha-L-aspartyl)-2-naphthylamine is an L-aspartic acid derivative that is the amide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is an amino acid amide, a N-(2-naphthyl)carboxamide and a L-aspartic acid derivative. It is a conjugate acid of a N-(alpha-L-aspartyl)-2-naphthylamine(1-).
21123756	6.697135 4.1048517 -2.1372414 -1.5580692 -3.1987011 -6.7226677 -5.654761 -0.29063344 3.205009 7.7496276 8.718616 -5.2373676 -2.6648045 10.900642 2.8336017 -0.6197736 9.654529 -2.0164733 -9.457592 7.948153 -7.93729 -7.2951927 -7.855602 -0.80627775 -8.232589 -0.041013643 0.0407795 14.542375 -2.7553384 -4.0540366 -0.075979084 2.4386547 -1.763244 6.6513624 10.146252 -0.12767209 -2.4190118 4.995166 -5.0231977 -1.7897446 -5.6773257 2.6537907 12.040499 1.4456922 -1.1417571 -2.5427186 5.3767977 -3.5450373 -4.2009306 6.127168 5.676733 -3.953788 6.447224 -0.2916291 0.7665855 7.8838377 -1.8424593 6.2858496 -3.547343 0.106040925 6.8137474 -4.856859 -4.2201424 8.646284 -5.4669285 -1.6375773 2.0219302 4.4023647 3.8257856 -3.367478 -4.7504406 0.84177387 -2.4708657 -1.166194 3.9489455 -7.0676165 -3.724959 11.124646 5.9145722 6.5866685 -2.551909 -3.4694903 -1.0190457 7.3695765 1.7552679 -7.3422084 1.9624239 -2.9242601 12.27758 -5.0561323 5.336948 -1.5754449 -6.327621 3.3264563 -3.4163742 5.125793 0.73376465 -1.0124707 -4.1721563 -0.6383804 -2.2088697 -8.556925 -9.178561 1.5837734 6.632657 4.029836 -8.451468 -10.804289 -5.73235 7.9331884 -12.131929 2.8747027 7.7933307 -0.5253072 7.9687896 -4.608385 0.14780006 -0.9452038 4.3885903 8.756567 4.3590903 2.6496696 -5.724409 -6.0654836 9.280202 -10.410429 10.540072 2.213894 -3.2901056 8.457121 3.5279887 0.59205425 -8.162977 3.6649737 6.6819777 2.602781 9.436184 2.705833 6.0127835 7.966894 -7.0034347 0.4834222 0.55480087 3.5755086 2.2766316 -1.1550561 -6.815322 7.375744 -3.019841 -0.35703844 -1.644575 -2.3537312 -2.7505956 -1.3938063 4.490839 -1.212027 5.2829103 2.2515745 5.3515134 -2.5026388 -6.817535 1.222468 -9.338615 -0.86406463 -10.695357 -3.861861 8.796822 0.9575538 -5.7625875 -3.1586359 1.3685098 3.0997248 2.2740223 0.68937904 -2.9201417 -1.570846 0.8430805 9.275986 -0.98372585 3.5729012 -2.7817538 9.552232 -6.7859144 0.5527313 4.6701937 0.78605366 -0.16803613 -0.22471845 3.0912962 2.6187863 7.9170647 7.6068945 6.4421835 -4.4396005 1.1656663 0.88156873 7.1215343 0.06810955 0.841037 2.9967835 2.5547676 -2.1792526 7.905244 8.070564 6.5019517 7.9150114 2.3285358 0.5298092 1.3508517 8.242887 -1.8052397 -2.1325185 -6.369094 -4.4279537 2.7368429 2.5719576 1.9490129 -6.575274 -3.9600515 1.3173229 4.015752 -6.678619 -5.0986614 0.61119354 2.3586764 -8.942514 -2.2866373 1.2033677 1.2329929 5.417607 -1.1977402 0.38982284 5.8533525 1.021168 1.03274 3.622776 4.992342 1.4055811 -1.6217712 -7.4940257 -4.738571 -4.1466956 -4.1549945 2.0499134 -6.3715744 -0.3743083 2.587099 4.7204723 -2.4224098 -5.298615 1.6106479 1.9732215 -0.5439213 1.2504219 -2.305805 7.4198337 5.513003 -5.7354646 2.1299312 1.10488 -5.602044 1.8254712 -3.3108685 0.80175126 -6.4426217 -7.0337434 -0.56634766 -1.6401371 5.16569 1.650492 -1.2776804 -2.2440178 -3.7216852 8.986537 10.059091 -1.7861114 -0.8429837 -4.4522777 -1.1279324 -8.377772 -9.648699 -6.2572427 -0.884711 2.9111035 2.67129 -10.096984 -8.783526 -2.4214582 11.367646 4.021566 3.6648993 -3.8590698 13.475074 -0.20427683 -2.4204693 -9.979116 0.6377038 -3.3043234 2.7049227 5.5597873	Androsterone sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of androsterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an androsterone sulfate.
52921883	6.0037146 7.9734344 1.2197356 -4.6327558 -0.49581897 -6.350452 -5.6764603 3.5351381 -7.5790896 6.8556757 9.53839 -6.5144987 3.7439363 2.7526934 1.8748965 -5.906621 5.855107 4.4020123 -14.010102 3.7352712 -1.7396853 -5.3986897 -2.5843124 -8.45927 -6.252976 4.605776 4.3071475 10.587449 -4.14073 -7.535569 -0.29114786 -3.1959102 -2.6272569 5.729746 13.5330925 5.654661 -0.9466707 7.1594253 1.2744844 3.0121777 0.26743385 -4.3224554 0.47931126 -0.0837661 -7.129352 3.5376387 -1.2284285 1.8958799 -1.3027382 2.745227 6.4093966 4.8453865 5.045491 5.2270136 0.9622414 -4.1223125 -2.4649296 0.4266917 1.9949037 -4.4287143 1.630514 -7.1990237 -1.1981751 9.9596815 2.459749 0.2110185 2.5703127 0.32844388 5.31842 -9.038932 5.3898077 -1.1668292 -6.0051866 1.4284272 -0.6097527 0.5295134 -5.2687044 8.201229 2.1511586 3.266937 -4.2906556 0.17258617 1.0881395 10.339378 2.0161803 -1.4056156 -2.0309496 -1.3583602 9.45122 -6.125778 3.4014356 4.320857 7.0799694 -1.5624312 -2.0616634 -0.18890074 -0.6146922 -0.33439928 0.91421056 2.478104 4.2629027 0.02202499 -6.410784 -1.1173421 -4.3472724 7.189082 -0.9067986 1.220658 3.814359 5.8468556 -3.990861 1.7022694 -8.827716 -5.429549 0.24320003 -0.6206984 -5.8608303 6.9158516 5.84127 9.181445 11.218635 0.2157718 2.3443527 1.0222635 7.5034947 -16.955023 9.407062 9.60904 -3.9880066 8.145584 8.209272 -4.588049 -5.453581 4.9618115 9.149253 -4.1701913 3.1275537 1.4455395 11.517094 5.1482015 -2.266827 0.44428998 3.0287337 5.1273775 9.146379 -12.7836 -5.3260202 9.336324 -7.360424 -1.5415472 -1.1908379 -1.4479014 -8.512514 3.2396019 -0.20458925 -0.6418454 1.3576593 8.841323 13.670959 -2.491154 -11.870673 5.780529 -1.1332873 -4.8065205 8.380617 0.050291836 6.040366 11.151838 -3.8315825 4.1864057 -0.027665995 9.048793 -0.05018896 3.204119 -3.0662482 3.042553 11.421673 3.715106 -5.1587753 -4.0662313 1.3630586 1.8621244 -7.469501 -1.0769132 5.6942606 3.161718 -4.3898673 -2.920855 2.8103187 5.053908 3.0645738 10.279994 1.2457904 -1.9739863 3.5822644 5.8522077 6.4399605 2.9079492 6.566891 3.1197894 0.5340916 1.5522612 0.97946775 1.3832874 1.7290356 -5.2065053 0.9664785 -5.192149 2.621638 -2.034886 -1.8160391 2.559493 6.2180724 -8.719944 4.672304 -3.2643201 0.4168463 -6.3209043 5.5655293 -3.8709238 -2.5375793 7.8333077 -5.3555746 4.4170423 -12.79819 3.1387348 -8.154862 -0.6568381 -2.8837218 5.4496083 3.2151475 1.7044938 0.86350787 -3.3481688 1.1651069 -1.1157119 6.9852705 -3.3822021 -6.9144187 -8.489785 -3.7681746 -2.1876585 0.30835316 -2.9611232 0.33862567 5.106522 -1.2406498 -0.7352427 -4.1145205 7.456499 7.4040112 1.6198498 -1.2662723 2.1707194 3.3816366 -3.3239822 8.703287 -3.5600524 -9.63995 -6.1239834 2.7582326 -6.4236507 -3.2005534 -3.5984552 1.3942139 2.2209213 8.139213 -3.5343337 8.045975 -1.3583741 -4.9629607 -2.218666 1.5940735 1.1996752 -0.25695068 10.896459 -1.1139718 1.3940125 5.825064 -3.688471 -7.4630523 5.002492 -3.133855 1.5502311 6.2665253 4.244103 0.092857875 -2.7033103 8.237959 6.980294 5.5567365 1.2392625 4.928035 0.16693011 2.563854 -2.77248 1.8992996 1.4775687 3.2736602 3.9518328	Eoxin A4 is an oxylipin that is the (14S,15S)-epoxy derivative of (5Z,8Z,10E,12E)-icosa-5,8,10,12-tetraenoic acid. It has a role as a metabolite. It is an epoxy fatty acid, a leukotriene, an oxylipin, a polyunsaturated fatty acid and a long-chain fatty acid. It derives from a (5Z,8Z,10E,12E)-icosatetraenoic acid. It is a conjugate acid of an eoxin A4(1-).
6857410	0.35320926 13.875584 2.0270262 1.8830769 2.7273223 -23.048094 2.0112846 6.1798344 14.147649 3.3052034 2.7447495 -8.743876 -7.4868603 14.120913 3.4649024 -3.0938225 6.19514 -3.4386656 -27.22778 14.18016 -9.437588 -14.069445 -13.450329 -5.5256386 -11.024449 0.8831812 -0.48638666 8.556777 -1.1266989 -8.073742 -0.045280382 -0.04056754 5.106957 9.18881 18.493837 1.7629229 0.6054106 9.067707 0.21660225 -3.2183964 -9.966464 6.135899 -2.8301883 -3.5218446 -8.811287 1.0483781 2.862939 4.412306 0.04184954 12.87502 12.647315 -3.5994954 7.8414383 4.1277366 13.492377 -3.6064377 -4.3616147 1.3501896 -7.754261 -4.1240416 3.003492 -5.7940035 4.4976277 8.081786 -6.4529424 1.1114326 2.5499454 4.94107 2.892762 -5.635582 3.0170374 6.3976583 -11.9673815 6.449965 0.53252155 -3.2807055 -16.704033 13.017989 0.8457693 4.188464 -5.474084 -10.10946 -1.7987095 2.6553688 -0.21399094 -1.6373638 12.941075 4.593766 8.8786335 -7.2430143 -2.0191476 -3.1158588 3.2160926 2.1318305 -4.325354 -2.4092455 11.06878 0.017676743 2.4610813 -2.8046825 7.352596 3.2667472 -15.705584 -1.6885731 7.978969 1.3350781 3.30687 0.18526423 3.1472 9.51862 -9.944016 -0.25266266 0.7866998 -2.2871675 16.15903 -6.5602384 -2.865838 0.61886793 11.9074745 8.149698 11.882106 0.9018933 -20.0909 -3.1170802 7.664593 -18.292616 19.46346 10.402694 -7.275286 12.997278 3.4657588 4.5569525 -14.448082 15.007707 26.33595 3.2760055 10.971265 -0.39994565 16.12024 16.495878 -2.9337668 -1.8077476 3.9650578 6.690836 25.109404 -6.984908 -6.33594 20.122377 -14.794709 2.7878594 14.003458 3.1500542 -19.22444 0.8939737 -1.7932634 7.373477 19.403532 12.081096 17.356617 -7.82314 -13.551223 1.3365583 -16.806606 -2.531599 5.7709823 -7.731951 30.969381 6.808264 -11.285572 -2.7781286 8.52331 9.946157 11.032599 -5.6529565 -1.7612078 -1.7796547 16.091356 8.283601 2.6912632 4.318031 -8.015843 0.78478515 -9.298271 -1.4393 5.923455 -4.971862 3.2458735 -7.5079246 1.7582389 -5.5248632 10.704721 6.4164 4.3104644 2.0725012 -2.8854852 9.397234 3.749225 -2.6043494 -4.132728 0.26251537 -3.2760592 -5.851593 8.016906 13.331771 8.362012 3.876564 -0.98361695 -3.0445464 4.7530756 10.637592 4.8674326 0.2812203 -6.7163663 1.5012729 -3.6207452 7.4168077 -1.5709095 4.8288746 6.9857745 -6.332739 -5.0802364 -9.760265 -3.0799894 6.4974637 -5.72338 -11.568158 -8.899573 -0.88340324 4.5423274 -2.050771 1.3147336 6.064403 1.9658393 3.5577497 -5.85536 -2.0074506 12.95805 -1.2517064 -10.110117 -6.1340404 -0.49898738 -5.579985 -4.9694433 -2.3412604 9.774648 -0.36404368 1.5757446 -6.709295 -1.7002195 -2.27743 7.141426 5.4906325 -1.6529796 4.13458 4.7822495 10.831638 -1.0773019 -16.948729 -7.157514 2.6924198 -6.8987365 -4.6836033 -0.83447045 0.6492034 1.3387251 -5.23426 6.4810295 2.13113 5.4402127 -1.5769491 2.160506 3.1956415 3.4548185 -3.5781593 17.25625 13.727214 0.4736603 -9.921995 3.1716313 5.190437 2.6737173 -7.98228 -4.466838 0.1113348 8.682132 -11.378073 -4.330565 -7.3032813 10.561768 1.4211085 2.2333694 -6.9850564 17.613705 -4.7281547 3.5941973 -11.568298 -4.7360096 -1.6056627 6.409024 6.2187176	UDP-D-galactose is a UDP-sugar having D-galactose as the sugar component. It has a role as a human metabolite. It is a conjugate acid of an UDP-D-galactose(2-).
7408102	1.4093859 5.8803496 -2.0013106 -5.425482 1.3950208 -8.081443 -6.840299 4.0222073 -5.5296946 2.7612534 5.2342567 -5.855092 0.1363168 1.564486 0.95653576 -1.7988429 4.4226837 1.4547331 -5.669589 4.9209137 -5.7310286 -0.8880877 -3.7104366 -6.596291 0.105516754 0.3744659 0.73440754 7.7937818 -3.024261 -5.0203643 0.040182546 -0.68141454 1.9213728 4.6518793 1.2878959 2.2370057 2.4622421 2.5265234 0.85580814 2.6565275 -4.6896133 1.9350808 4.0565515 -0.86598897 -3.663907 -1.2409852 5.828604 -3.2652597 -2.101722 2.7614555 5.428546 1.0175 1.0501615 1.3199623 -1.6529198 -0.5180245 -0.5114529 -1.6235062 -5.018541 -0.7238165 0.7530613 -0.25479138 1.423522 2.2394142 -3.7301314 2.7184942 -0.3397113 1.153507 -0.72631484 2.5595894 0.38442317 4.479596 -3.619342 0.5151957 -2.3248959 -1.3519033 -3.7075272 4.9807415 4.903386 7.7506394 -2.8404367 -4.5095167 -1.1775264 4.3299394 1.3173928 -4.398536 1.1874264 -1.1885214 9.042602 -2.9299045 -1.3072575 -4.477081 -3.5252576 4.7528706 -1.1517268 2.763166 -1.5440788 -1.8122189 -6.4319 1.305111 -2.0190573 -3.7436526 -5.5240874 -1.9453683 2.3443487 -0.35884815 -2.255773 -6.5579576 -0.45132852 5.228258 -4.0261197 -3.2221875 -2.3772178 0.9775052 7.149082 -5.8510065 2.7743115 2.4723825 2.2669933 6.5620728 0.3246581 -1.3978021 -4.2730823 -0.6317564 7.7747993 -6.867213 7.3827877 6.95016 0.83520764 2.6837363 6.254421 1.5794046 -8.503313 4.912657 6.853111 2.1041753 -1.5192734 -3.0355396 3.3362765 5.010771 -0.6611219 -1.9781822 2.27313 4.820298 7.9957175 -5.810444 -4.0295815 6.1122093 -6.7016172 1.8160514 7.118245 -2.7765543 -5.952917 0.57091933 -2.2563796 -0.9750862 3.70015 0.6087319 2.5352507 -6.05653 -4.616282 -2.646171 -7.6157765 -3.8274891 1.6069521 -6.447309 11.444589 4.106293 -3.8495355 -3.9459543 -3.5367362 -2.5736034 5.945002 -0.88166714 3.6972632 -4.2379885 3.340681 3.5861273 -8.92768 -2.0689938 8.690376 0.34423876 -4.6553416 1.2473749 5.2473025 1.81015 -4.373167 1.3804611 -2.901532 3.0327969 9.918056 -1.5663669 1.7574079 -4.0054255 -6.593422 -1.1317084 2.8528814 0.98287916 0.084522575 -0.712848 1.7402841 -8.80579 2.224785 3.5342987 0.5345932 2.633726 3.082908 1.0535635 3.8298142 6.486218 0.7473569 4.0624723 0.096820354 1.4308177 5.775933 2.6733336 -3.7800324 -1.414499 -1.999113 -0.2794283 5.4687214 -5.026513 -7.1950445 -4.3150334 -5.927318 0.28390235 2.4188468 -1.9154971 -2.0200484 0.4341301 -0.99244004 5.222239 -1.2149253 -2.4308152 -0.5190543 3.7881122 -0.22597966 1.7245471 2.271985 -1.4406433 1.2517213 -3.8517213 -5.056773 0.4287897 -3.0614877 -3.5066197 2.9949145 1.2149602 -6.1461554 2.7454877 6.2252464 6.284323 4.631183 -0.9701262 -4.926531 2.6506834 5.0145125 -4.882094 1.6300882 -6.415569 -2.5033162 -3.0149102 -3.8852704 3.0915546 -4.3916006 -1.6351986 -1.5003276 1.9536254 3.7839756 2.7811465 -0.2970317 -0.15715726 2.4231682 6.8007975 10.102883 -5.258093 -0.5218932 1.4878846 -2.7131193 -0.94819415 -7.9868174 -6.251281 -3.4068604 4.06306 3.1585157 -3.9548917 2.8208086 -2.1828427 4.240761 -2.694376 4.5271826 -1.1644485 7.3322287 -1.7259223 0.3974221 -6.912565 1.0643488 -0.9654055 1.2595437 4.7433295	Glycyl-L-proline 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
70698043	2.6233208 8.552127 0.40451288 -5.9246907 -2.9557934 -15.936213 -4.8960657 2.3549109 7.2925444 7.2748466 8.078164 -8.497129 -4.688901 11.33122 6.498718 -4.177968 14.940491 -3.016089 -25.016903 9.891335 -5.378089 -19.868818 -8.837992 -4.855915 -6.830648 2.1058717 2.2783146 13.869988 -1.6469619 -10.735948 1.5304729 -4.6167445 2.7043314 11.861884 14.095853 3.2857733 -3.1132555 12.164498 0.0038833097 0.0090778265 -8.477377 5.3469057 6.298342 -8.582378 -3.8449206 -3.7531219 1.8210998 1.4855446 -2.9322784 15.675463 11.159998 -5.022959 10.922914 5.2118726 7.218716 6.373091 -4.2866135 5.2935796 -4.9596233 -2.992416 9.280834 -7.943229 -2.7860029 11.806477 -6.381947 -3.6461785 6.354955 7.7388883 0.66697264 -3.2267041 -3.2284117 3.7698982 -11.455049 3.6285963 2.204701 -5.4473996 -11.002511 13.662276 6.695494 11.368016 -6.556761 -9.09598 -3.6149971 8.940701 4.3653407 -5.6515512 4.051697 -2.3075013 13.843174 -5.4533267 1.7756983 -0.96861565 -2.2458332 3.4181504 -0.20847337 3.244525 6.6065464 2.877599 -7.5303855 -5.173419 3.8359911 -9.17963 -14.451361 -3.394794 11.582612 6.33997 -1.8103445 -10.681346 -0.8619933 8.752055 -10.783745 3.089284 0.6537953 -0.8967206 15.886702 -7.0801315 -0.62540823 0.6221103 8.245275 11.78564 8.889943 0.12962593 -11.020403 -3.9000745 13.850287 -20.793407 16.598932 7.9663553 -9.0236635 12.099428 4.409756 2.6157217 -14.982609 12.4668665 21.196466 5.656423 3.707872 -0.88960505 15.23469 16.084751 -6.105849 -3.3734324 0.14724094 5.642388 16.532389 -11.602884 -11.247454 11.804294 -12.45115 0.7260129 7.3284225 -0.6068269 -16.399939 3.880911 -1.051325 2.7074049 14.880489 8.713678 14.320491 -9.650569 -15.597405 0.20003317 -8.864569 -4.9575453 3.3238297 -4.172554 26.386187 10.283789 -16.28219 -4.685066 4.9840074 10.334649 7.542136 -2.4714005 -0.8103634 -2.4483492 9.792404 11.276888 -6.388009 0.8810632 -2.1204581 1.6740053 -13.463646 0.06402759 6.450955 -1.3054153 -9.03858 2.2023835 2.2446105 2.737269 11.420332 4.775563 1.8753877 -1.2426541 -0.37562397 3.044647 9.713299 1.6996778 3.119394 1.4919847 -0.49374497 -4.8940587 5.913606 14.0315895 2.425822 0.4964476 4.0031323 -0.6007963 5.24015 9.207768 -0.6803699 3.7181141 -5.7984133 -8.841486 3.441108 3.48884 -4.959119 0.23885106 4.079816 -3.0641544 4.525222 -6.9598713 -6.915629 5.7236576 -8.830192 -7.478281 -0.5907381 2.078979 4.534106 2.349388 4.0039797 8.017846 1.3557163 -3.8024971 -2.5744739 3.256688 9.083838 0.025784425 -8.322523 -10.504099 -1.3298641 -1.9066088 -7.7011533 1.0778291 0.8244829 -4.150326 2.2733898 -0.98000544 -6.1509705 -2.7650635 6.306571 5.555659 -3.5380685 1.1605767 1.368897 7.7061386 6.3330884 -10.386053 -0.8824333 -3.6103938 -8.4960165 -6.9320235 -3.2030966 4.030421 -3.7922835 -5.990228 3.5338714 0.8327563 7.6546545 -2.0619996 3.510217 -0.66382086 0.3960911 11.674362 16.897923 4.780252 0.95342493 2.4878547 1.2251339 0.11536184 -11.342467 -6.659243 -3.550626 5.627024 9.079518 -8.65448 -7.272681 -1.5498228 14.842424 2.051632 8.095888 -4.7118335 23.184992 0.09381634 0.043563362 -17.611612 5.8941207 -4.2028213 6.2826753 10.475012	Platensimycin B4 methyl ester is a polycyclic cage that is the methyl ester derivative of platensimycin B4. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a monosaccharide derivative, a member of phenols, a benzoate ester, a polycyclic cage, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin B4.
70678824	-3.4561815 4.971529 2.4495213 -0.7028685 0.09927674 -16.194715 2.2196665 -1.2381091 9.699882 3.899209 -0.515062 -3.9512262 -8.108229 5.428212 4.0584936 -1.1606265 4.9029355 -7.8087983 -19.57324 8.765369 -4.9800835 -13.791971 -8.998228 -3.7094972 -6.808474 1.9226272 2.1020977 5.0360403 1.6972654 -5.5897007 2.3497534 -1.6719209 2.3221288 7.3971786 13.850722 0.546582 -4.4435635 8.037261 1.9065547 0.46441567 -8.712343 3.6201744 -1.4509234 0.55682707 -2.6371548 -0.5231371 -0.73252326 5.5656133 -0.62567693 17.47581 5.889826 -2.5245702 8.643674 0.764416 13.027607 0.5333423 -3.4550118 8.799056 -2.7650032 -1.4849024 4.1174397 -5.7533855 1.6190422 4.358885 -5.6548405 0.55662614 4.189594 3.9818933 -0.861851 -6.355112 0.8560174 3.6153798 -10.034248 3.2165964 -0.12108167 -5.820919 -14.44762 8.579214 0.12573525 2.1819196 -9.046736 -5.9623117 -4.7905245 2.940389 4.7434683 -2.5114293 7.1515594 1.2843211 6.5580235 -2.4533641 -1.7423291 0.03769697 -0.3654736 3.6459274 -1.9328245 -2.916461 7.1552916 2.6017995 0.5926475 -3.4614651 8.189346 -1.5010539 -11.1937895 -0.43487126 8.274847 3.117076 -1.9479233 1.1608095 0.97966075 4.346286 -6.973266 4.844241 2.7229283 -1.5471663 11.652601 -8.421581 -2.5424266 5.1038647 8.153813 6.4711447 6.967555 2.641585 -8.330764 -3.3983326 5.580121 -15.42228 13.974159 6.7072396 -10.798882 6.983645 -0.0760774 4.271041 -11.347643 14.046901 17.180044 3.1462646 3.6474404 -3.095138 13.758374 11.613991 -6.1997833 -0.4694088 2.589112 3.574291 17.208113 -5.9727964 -6.5437946 13.138688 -10.804589 1.1339138 6.509482 3.2369335 -8.381016 4.0777206 0.32017392 3.2635226 15.210184 7.3227277 16.115828 -4.5094104 -15.194187 1.3788558 -7.1580086 -0.66793835 4.446071 -2.1097567 22.215532 7.024058 -9.707724 -0.33011967 6.9532647 10.059154 6.3185573 -0.601587 -2.7471352 0.16744085 10.535022 11.075677 -2.802155 -1.7177007 -8.806937 1.3394964 -8.406212 0.31011137 0.3580064 -3.4179366 1.5612304 -5.9603148 2.8621898 -0.56902623 5.8766756 4.435545 2.6286879 5.1268387 1.2723954 5.303248 1.8320382 1.0946119 2.073747 1.7349929 0.5873835 -1.2877051 4.41593 11.110479 3.627031 -0.3778401 -1.2592254 0.7607328 0.15939504 5.9100933 1.8905395 -1.9615644 -5.7258034 -2.777895 -4.1831794 7.0528474 -1.5218174 0.41608515 3.456501 -4.597557 -1.4603928 -0.3403612 -1.0293423 7.93821 -3.493579 -7.6951547 -7.665783 2.7350779 3.2879367 3.8753905 0.015179172 1.9298505 1.6398311 1.4105377 -2.337998 0.9958684 7.7843237 -0.80807924 -11.224553 -5.307433 -2.8983877 -0.6495757 -1.3390839 -1.9727741 6.82721 2.0315335 1.8667982 -5.419997 -2.3350782 -2.6756182 3.4007235 2.9400802 -5.4499297 5.781832 5.0256524 6.727253 0.60962427 -11.349317 -4.7516527 3.7562063 -6.076661 -4.530863 1.2202402 -1.0008357 1.1789484 -2.3124819 5.7002077 4.589789 8.731659 -1.5547241 0.8888957 -0.5150638 1.2007989 1.1636461 11.704967 10.734146 -1.7165728 -5.096515 5.8237114 5.6573377 -0.9604038 -1.906851 2.7103107 0.9277991 7.6660423 -7.2989135 -4.9059386 -3.2906322 10.112302 3.1655002 4.3153934 -5.735236 14.266169 -2.0785935 2.434103 -13.068061 -2.0095696 -3.1322622 6.5215383 3.1589105	Beta-L-fucosyl-(1->3)-N-acetyl-beta-D-glucosamine is an amino disaccharide consisting of a beta-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->3)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
71260	-2.8279803 7.0700555 -4.0902786 -1.1804221 -7.922511 -12.118036 1.4489554 -2.7820442 9.692428 10.327454 8.388226 -6.8161654 -11.145122 19.723036 7.6946273 -1.2772311 18.4983 -8.467098 -34.10085 12.837504 -7.4460354 -26.35106 -12.884062 2.5665648 -13.537826 4.3890667 -2.7125564 15.4683485 5.364561 -16.855124 8.041752 -3.559155 -4.2507453 17.04257 26.803438 -3.1473112 -8.000698 16.12171 -8.04783 -7.1189275 -12.915479 12.147353 6.7902813 -12.131226 -3.1227908 -7.2072496 -1.6437596 1.9829059 3.0023012 19.942162 11.334952 -12.9282055 14.472525 -0.56109625 13.320945 12.497556 -8.930613 12.203573 -9.265948 -0.88444906 7.8840876 -5.8493714 -2.1150212 26.542885 -9.4531 -4.9051666 10.214277 11.150092 2.498841 -9.790236 -12.444176 1.860353 -21.180017 3.7398193 5.3644304 -7.0372615 -14.836659 18.95825 5.5692205 11.588197 -11.687243 -1.1248515 -1.750859 12.133783 6.6970468 -8.152313 10.254879 -7.3972983 18.022722 -8.468714 -0.72137576 3.8730624 -4.7391343 -0.034416124 -7.3645864 5.996688 5.777665 8.69839 6.009883 -8.323796 10.492645 -15.677125 -13.049205 3.275857 15.255464 12.279864 -1.8777047 -12.61756 -8.16197 12.374622 -15.078852 7.318733 0.88637525 -8.398822 19.631374 -11.163433 0.1082372 4.3081317 10.915294 10.19662 7.5519214 7.1209707 -10.147858 -0.9517733 14.704656 -30.932472 23.96819 6.0806093 -11.927642 16.292103 4.9545703 1.2926117 -23.722363 19.684946 28.559286 8.764647 9.7667265 0.5053502 17.799696 20.273468 -9.570391 -0.4815739 -5.525135 0.8097287 14.114696 -7.7172437 -12.020201 16.192842 -16.874947 -2.380731 1.1884294 2.3248875 -20.119083 7.8632717 -1.2356235 -3.052717 19.681341 7.680199 18.083574 -15.138316 -17.18067 2.741652 -11.507289 0.47022435 -1.2683278 -0.58584857 34.474346 16.89258 -22.325136 -4.518696 12.039841 21.08855 5.870819 4.6495953 -8.79745 -7.5528016 7.9504848 15.248453 -5.0766177 2.016734 -14.5162115 3.3817046 -16.530489 -0.015946403 3.2864192 -8.712522 -8.799299 4.316548 4.7251363 -0.96493554 8.489519 8.91448 3.074993 3.0973527 12.823493 -1.8488636 9.711488 -1.8277066 2.3417146 10.436513 6.3625894 0.35151047 6.708162 19.98456 7.0787425 2.2238636 2.9115672 1.1554527 1.4974568 9.302218 2.2311215 -2.5158918 -4.068471 -12.815975 0.6579705 8.879912 3.2980976 5.197574 -1.1312722 -0.44552907 -0.02066052 -12.165778 -1.4847379 6.6397552 -6.968308 -14.482779 -10.459368 3.5641747 5.434755 4.9000564 5.943921 5.221688 4.1007977 -1.4507453 -3.592113 3.0175357 6.221553 -2.7391434 -15.620644 -15.125478 -6.171408 0.16883186 -7.0563836 2.6995084 0.39830813 -2.1684568 1.9730713 -1.0033488 -5.312152 -13.871553 7.850733 0.7305757 -6.741998 12.201895 6.0799866 11.908953 5.6860137 -14.276621 -1.5730478 5.4245586 -14.818471 -0.68011063 -8.376514 -2.860598 -3.23193 -3.5623174 6.1933017 0.44978294 12.813919 -0.6316531 3.8241096 -10.428813 -0.46635503 5.916761 15.381273 2.6861222 -2.0244687 1.5508256 3.5754888 -1.8281884 -15.831729 -8.126676 -2.6314535 12.890992 6.0223575 -11.861487 -11.86647 -4.7911634 18.383224 8.832615 2.9218872 -13.032135 28.543804 0.07507306 -4.7500753 -25.822563 1.4966812 -5.465817 6.011294 11.764708	Flurithromycin is an erythromycin derivative that is erythromycin A in which the hydrogen attached to the carbon at position 8 (alpha to the ketone carbonyl group) has been replaced by a fluorine. It has been used (generally as the corresponding monoethyl succinate ester) as an antibacterial drug. It has a role as an antibacterial drug. It is an erythromycin derivative, an organofluorine compound, a cyclic ketone and a semisynthetic derivative. It derives from an erythromycin A.
34870	0.17132898 6.8759513 -2.3588362 -3.3878603 1.0572915 -6.247007 -6.092214 4.225894 -5.4804053 3.5679832 5.0112724 -5.681372 1.048661 4.8159547 3.003061 -2.2342167 2.837255 2.3581405 -7.4292073 4.755152 -6.4528956 -1.379033 -1.9042176 -9.632958 0.37292004 3.7456574 -0.35094273 9.216271 -2.2636893 -4.7972097 -0.87267554 -3.0465875 3.3607306 5.4756317 1.809348 4.56948 1.4037001 6.823338 -1.3313481 3.430841 -5.703821 -0.46563217 3.9436417 -3.2669659 -4.486324 -4.0086727 4.665365 -2.6383603 -2.0782125 3.6777275 6.208976 1.0171343 4.08049 3.6076577 -0.23356575 -1.5137783 -1.5168048 -2.5523114 -2.8243897 -0.942614 -1.3247173 -1.9046948 -0.78150237 4.8721304 0.9990358 1.5809541 -1.7576765 0.9870322 -0.8147401 0.6403533 0.07121816 4.385278 -1.9607477 1.4123762 0.36794895 -3.1374223 -4.1446605 6.366455 5.551243 5.5592666 -0.65681845 -4.1662593 0.11538601 3.8258307 -0.4540299 -3.774552 1.2479284 -2.8689666 11.009587 -3.9663146 0.99304724 -3.0844865 -0.6053364 1.8693718 0.41513106 0.67108834 -1.4904375 -0.73894113 -4.4598417 1.1430426 -0.17264959 -3.2261913 -6.3011675 -2.1427221 1.4696681 2.1711135 -1.7088985 -4.060979 1.8673484 4.8746743 -3.5692048 -2.1934884 -4.225475 -3.141197 5.7159433 -5.150252 3.2139268 2.842587 1.8501043 8.117214 3.6133077 1.7799248 -5.840786 -0.8098718 8.859731 -9.837274 5.8587008 6.9055076 0.018215463 4.0803885 7.6348853 -0.46460146 -7.8750224 2.160491 7.4093194 2.994993 -0.5170357 -2.4685085 5.41717 4.073939 -4.5167356 0.25913936 1.5808058 6.430159 8.760202 -9.101289 -4.243901 3.722586 -7.558529 3.3519106 7.122027 -5.997325 -10.598751 2.5462155 -3.3570583 0.28880465 6.114175 1.7688396 5.306556 -7.0924754 -5.5549135 -0.24190857 -6.434088 -4.845196 3.8896317 -2.44198 8.852485 5.4504156 -4.00657 -1.0678145 -1.5596478 -0.26012087 4.229526 -0.10022047 1.2827955 -3.5513108 5.281334 2.8792942 -9.344123 -3.5637038 7.6195693 -0.010467991 -6.1155014 0.5111607 6.6301093 1.9129902 -5.769159 1.1572254 -1.4779323 3.6762211 7.1207056 1.7840502 -0.1669766 -2.4580956 -6.0104823 -0.967006 4.673483 2.0492055 1.5338839 0.14232302 0.74755335 -7.986618 3.974782 4.4852633 1.4854968 -1.4994025 1.0605165 -0.9107781 4.245724 3.2171931 -1.9909431 6.0219173 2.8972917 -2.8863864 6.060894 0.72582006 -5.2577395 -0.6882373 1.613693 -3.2085938 2.900016 -4.192297 -6.6933603 -0.15134361 -10.347607 -0.6097562 2.983143 0.11383207 -1.805641 -0.15644065 1.8980302 5.9741063 0.1987741 -2.7482107 -1.6324329 1.5886896 1.7977996 1.0833395 -1.2390838 -1.0631572 -1.4646448 -6.7315383 -3.460772 0.6689347 -1.4387555 -2.4711275 5.0672565 -0.87544656 -4.8383226 2.863999 4.193883 6.0020432 2.7547712 0.1444799 -3.103669 -1.0915351 7.460556 -6.652784 -1.7404956 -5.8871984 -2.135283 -3.8568525 -4.823366 0.7259244 -6.7369595 -3.3051333 -1.1231596 -1.2456273 3.6938555 2.2406461 -0.85181344 -1.8844593 2.748431 9.32144 7.6699834 -2.1376193 0.70306766 1.9785923 -0.87364197 -3.7453861 -9.601729 -6.804237 -4.128407 3.5108051 5.6790247 -2.993067 2.943807 -0.9614193 6.7079763 1.4324461 4.115728 0.78641176 7.252189 -0.66121066 2.2932997 -6.485869 3.7282147 -1.4983507 2.7862573 6.2098746	Amineptine is a carbocyclic fatty acid that is 5-aminoheptanoic acid in which one of the hydrogens attached to the nitrogen is replaced by a 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl group. A tricyclic antidepressant, it was never approved in the US and was withdrawn from the French market in 1999 due to concerns over abuse, dependence and severe acne. It has a role as a dopamine uptake inhibitor and an antidepressant. It is a carbocyclic fatty acid, a secondary amino compound, an amino acid and an organic tricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene.
5280681	-3.3006167 1.5781891 -1.9549514 -2.7503507 0.50603133 -8.747292 -4.8220706 2.4496293 0.6582148 0.6167363 8.790047 -9.718611 0.05651641 14.051033 8.72501 0.31267783 6.5102043 -0.24527395 -13.20362 6.1813498 -3.795714 -7.013815 0.88532186 -5.920724 2.4801207 -1.3349462 -1.1530986 8.558038 -3.038998 -1.7188153 -0.051295966 -0.9114598 5.1094666 4.2616796 1.2997898 4.355384 0.12654516 2.176692 1.9119974 -2.8515258 -0.82420826 1.9086888 -1.6971273 -8.027838 3.6371899 -2.5837462 8.9747095 -4.6511393 3.415076 9.232564 6.243734 -0.42286345 2.7329464 4.92388 -1.9421743 3.0897436 -7.2929068 -4.2976384 -3.3164616 -2.0217395 -3.8092732 -3.3322315 -2.1990366 1.8701804 -0.6963478 -2.1712976 1.4764479 2.4622684 -1.7640257 5.840178 4.5207386 -2.365976 -0.7331021 1.4253927 -3.1118624 -5.733192 -7.7053266 12.558862 8.958346 8.136295 0.7280902 -5.31222 -0.29684886 -0.33655134 1.7945755 -0.99984634 -1.1256329 -3.2804384 11.59691 -4.4898896 -1.7284373 -7.4975424 -0.22262768 -0.27679437 2.8924613 1.3579592 2.2765615 0.3958394 -5.0377097 0.6550281 0.24870974 -8.836504 -8.42734 -2.417782 5.9212723 2.3668032 -0.40918416 -5.000366 3.0943239 -2.2692652 -5.8448534 -1.4284031 -3.1619234 -0.019001573 8.312047 -4.906486 1.0004922 -2.5562217 3.1406524 8.24837 5.2699556 0.8620029 -5.9425373 -3.031 8.765555 -7.1873035 5.1997027 5.6571836 -6.743405 2.3026228 2.8152013 1.7768196 -8.844516 0.15473294 11.880071 6.619025 -2.1922112 -4.16169 4.454791 8.875473 -4.196183 -2.7197094 -2.9533777 6.0238624 11.460072 -7.2974677 -1.3907348 0.46569467 -6.550715 0.3974886 9.226378 -3.2515821 -15.570068 3.6149058 -5.1484365 3.9878814 7.068633 1.3976989 -0.25578445 -8.859488 -3.4346614 0.6429891 -1.5507442 -4.133089 11.289819 -3.5881863 12.291159 5.442661 -2.0523434 -4.956638 0.8445624 3.3976157 7.04071 -2.8798363 1.6184789 -0.9265928 4.7744374 0.9135401 -4.437384 3.9468243 4.3800235 -2.6396456 -9.977977 -4.0325575 4.0671034 -2.9616861 -6.234825 4.135054 -0.39461237 1.9739777 5.4203506 -1.1133293 1.2511213 0.89478064 -7.839336 -0.59220743 4.2007957 -2.8997488 -2.517166 -2.849052 1.7826883 -8.868958 2.7874904 3.16702 -1.585136 -1.0061 -1.839201 -2.184622 4.769448 2.1166651 -2.8359632 6.475684 -0.13210937 -0.52261937 4.177245 1.1948036 -1.3791077 5.594637 -1.6800464 -4.4781184 1.9172468 -8.646508 -5.5614204 -1.895761 -6.4107428 -2.3426185 8.718017 -3.1238332 2.166449 -6.2905393 4.7231345 9.846841 2.7745533 -2.5422947 -4.927481 -0.58517545 -2.614922 1.2495588 -0.78658664 -3.5451667 0.86648405 -6.3385677 -5.4907737 -0.31023997 2.9877326 -1.7528481 3.8530734 -0.98424035 -2.6504726 1.7157226 0.5896655 6.458475 4.0150833 0.94416565 -3.9958074 -1.047178 2.5894458 -7.305926 1.9720608 -6.738464 -0.60646015 -6.36605 -5.8458195 5.3391247 -8.1446905 -0.013130277 -0.45188862 0.73454434 0.9323876 5.9151154 5.089005 -3.582848 -0.6804223 12.113774 10.038241 -1.449142 5.3932376 5.4217525 3.3570821 -1.4391307 -10.084467 -7.210934 -6.1418777 6.876952 6.6392684 -6.253942 3.9487283 0.36309054 8.282041 2.5105243 0.55288714 0.64390385 7.763887 -2.0961347 2.57025 -4.827394 2.7140863 -3.0905726 2.8754137 4.342281	3',4',5,7-tetrahydroxy-3-methoxyflavone is a tetrahydroxyflavone having the 4-hydroxy groups located at the 3'- 4'- 5- and 7-positions as well as a methoxy group at the 2-position. It has a role as a metabolite and an antimicrobial agent. It is a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',4',5-trihydroxy-3-methoxyflavon-7-olate.
40579074	6.86088 5.1409593 -1.619805 -5.1149554 -5.3595243 -9.341886 -6.061419 0.43202266 0.98080343 10.189929 6.7798753 -8.954193 -1.4482579 9.7699375 1.6188941 0.33766413 6.963789 -3.4143097 -8.326354 6.670423 -11.309202 -10.143333 -11.054693 -4.345089 -10.4024 4.501244 2.201015 17.14896 -2.0974514 -7.661488 0.8219169 0.63863117 -2.5485349 7.0703497 12.743768 0.5615886 -3.0708923 5.404885 -7.7252326 3.7749634 -6.07504 0.03018856 11.931219 0.11576686 -2.804685 -3.936957 3.6698325 -1.4067645 -3.0896032 7.377402 7.9063854 -3.9731615 6.752269 -0.87358797 4.350397 5.355371 2.7635405 6.45421 -1.2097739 -0.12224524 5.9913936 -9.855564 -3.0233917 11.829506 -3.8201706 -1.4057592 3.3415308 4.378598 2.6876972 -3.9568167 -4.3507924 4.129922 -7.1956105 -1.4191353 2.7384326 -6.595872 -3.3612766 9.156743 3.191146 4.9199233 -4.629664 -2.0375712 -1.3337965 8.6661 4.106045 -9.051576 5.3261085 -2.9973123 14.188365 -5.0373144 3.9193225 -1.4146075 -3.4180298 2.3332245 -3.3395963 6.488001 -2.1251152 1.1382716 -5.244162 -0.36332667 1.4670811 -8.720707 -9.835659 0.19808963 4.018157 4.1689844 -8.935733 -7.515283 -6.345902 8.959526 -9.6918545 1.5272608 3.1340828 0.54272753 7.161026 -6.549894 0.17691594 -0.014437124 7.38112 9.561337 6.1563325 3.4305077 -4.469339 -2.2003322 7.126352 -12.35384 11.847356 7.4010053 -5.8800654 7.739093 7.956961 1.0447206 -10.722189 2.2134356 8.865337 2.1454074 5.992597 4.5162034 11.239571 5.8049808 -7.6797733 1.5412351 1.3641407 6.8332257 2.0899997 -8.039962 -5.7889323 5.829728 -5.344591 1.2863466 -4.2640443 -3.6978288 -7.7803106 2.878539 5.3167553 -3.3980737 7.149454 5.488203 7.3291373 -2.6350374 -8.524151 2.7757227 -6.670501 -7.219619 -11.337912 -4.2695923 8.49647 2.4196496 -5.8156095 -1.7417766 -1.5653166 5.9158373 0.31037626 2.881164 -2.9772172 -4.504772 1.6718113 11.447389 -4.7732573 -2.1255596 -0.62288177 7.6382337 -7.9242387 -0.081134915 6.875797 0.714888 -2.07161 0.2904234 4.3185854 6.602078 8.542055 10.269509 5.083959 -7.1277127 0.63980407 2.2729094 7.5284452 1.8928651 3.025897 3.332553 2.4136236 -0.29167625 8.353859 9.305426 4.6342072 4.7150674 4.1856813 -0.6103186 2.7152085 6.6188498 -0.5929614 -3.4017553 -6.4314036 -6.644399 1.7018055 3.7471411 -0.036669463 -4.445085 -0.40149522 -0.12215339 5.004608 -5.5822196 -5.3218956 1.1129559 -2.4635506 -7.761042 -5.130728 1.5184175 -2.5489268 8.285409 -0.5444257 -0.36942422 3.7475166 -2.4864206 4.635231 2.657897 6.1318293 0.28973776 0.25404721 -8.159891 -5.899196 -1.4194403 -3.2776885 1.4052753 -4.1894155 -0.023947328 -1.3470498 5.09826 -3.2921336 -5.700999 4.810257 2.2884345 -2.3353348 4.806162 -0.88077915 7.8041654 7.1621575 -5.1915064 0.84753263 3.316896 -5.685813 1.6645815 -4.8995037 -0.05242537 -4.7579317 -2.3495412 2.6249623 -2.7303507 6.7869115 -2.133559 -2.5801666 -2.9315643 -3.6084301 8.525053 9.336428 -2.0284615 -0.02539584 -2.3968112 -1.8146765 -8.348824 -10.842919 -2.9697337 -0.1896463 0.92639184 3.5541625 -7.9148917 -11.917593 -2.1476295 10.7963295 4.6901402 5.5236945 0.41711542 13.111067 -2.251679 -5.2611146 -13.512882 0.82663643 -3.3325436 3.0327888 5.401322	(25S)-cholestenoate is a steroid acid anion that is the conjugate base of (25S)-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25S)-cholestenoic acid.
56927742	-3.3782043 9.003949 5.365927 -0.33170968 1.1108854 -25.42624 2.8154416 -0.8481963 15.45432 5.366734 -0.9987724 -6.76969 -11.627401 8.014476 6.046392 -2.9716837 6.519952 -10.879989 -29.993946 13.9002495 -6.893421 -19.416313 -13.971499 -6.664462 -11.474095 3.187942 3.4263463 7.2272925 2.163887 -7.9391375 2.6807625 -2.0154107 4.408876 11.198294 21.130716 0.65026724 -6.1973653 12.446878 3.5395896 0.4179418 -14.198508 5.0080028 -2.0797164 1.8272607 -4.177796 0.48275697 -0.7798534 8.5398855 -1.5238715 26.271612 9.003042 -3.5822325 12.423177 1.5314544 19.237255 0.38725936 -4.726924 12.057488 -4.1310987 -2.7228746 5.840465 -9.368538 1.594709 6.7084217 -7.7930436 -0.015221953 5.4379506 5.234607 -1.6461515 -9.944103 1.6426109 6.0703273 -12.345162 5.5136175 0.57974315 -7.847579 -20.646643 14.047772 -1.6183972 2.6088707 -11.281609 -9.70909 -6.7601204 3.4897346 6.482922 -2.6379187 11.8643055 3.390593 9.778667 -4.439964 -1.5154767 -0.74163103 -0.14332536 4.555501 -1.8274856 -5.762697 11.516109 3.9037216 -0.24630652 -4.5976844 11.663539 -0.6802814 -17.413654 -0.7694577 11.684587 4.9742713 -1.121083 2.6074607 2.6469789 5.8511863 -9.244237 7.4226685 5.1094303 -2.9750216 18.194342 -12.130791 -5.4046936 6.521183 13.0302925 9.94379 11.788288 3.6337833 -14.74336 -4.945794 7.6500726 -24.009033 19.745205 10.325375 -15.596883 10.63418 -0.13913932 6.0221252 -15.078011 19.750042 26.946947 5.446705 6.905393 -4.0075974 19.731468 16.955719 -9.737084 0.2515691 4.987086 5.374306 27.888092 -9.403196 -10.18124 20.068682 -15.832391 2.765914 11.69046 4.7853355 -12.474125 5.085589 -0.02938126 7.554549 22.838284 12.224641 24.607897 -5.8406243 -22.872034 1.501156 -10.823299 -1.3619893 7.4627156 -3.4396422 35.13739 9.552128 -13.006109 0.07958076 10.114422 13.960609 10.62742 -3.1372552 -3.6944225 1.3371643 16.745968 15.767878 -3.860646 -1.672817 -13.267672 2.6065025 -12.812602 0.25469375 1.8054115 -4.5890107 4.263226 -10.624173 3.6955714 -1.6607084 9.065587 6.681091 3.1857839 8.018619 1.1015054 9.811494 2.2003355 1.8127189 2.684463 2.5235176 0.6437387 -2.0770752 6.7381644 16.179682 6.3759327 -1.4854944 -2.8390384 0.4526981 -0.38497072 9.937105 3.132254 -2.8122108 -9.588507 -4.571886 -6.5741615 10.725505 -3.295054 0.46388048 6.683549 -8.169266 -2.6617262 -1.2771399 -1.2457341 12.15839 -4.9423447 -12.155212 -12.187092 3.4411745 5.717198 5.412005 0.48984534 2.8246908 3.2684896 2.4516623 -3.3768039 1.5500903 13.874313 -0.72995734 -16.942139 -7.776946 -4.6019373 -2.4676204 -1.4848166 -2.5791008 10.932325 3.0399103 1.7972953 -9.004242 -3.2135122 -2.495034 4.314994 4.524145 -7.9857345 7.3830314 8.565901 11.090893 0.09942217 -18.462204 -8.657502 4.5258384 -9.023317 -7.8240223 3.2131672 -1.0046694 2.355965 -5.143487 9.414594 6.3586454 11.924395 -2.280637 0.96544415 1.3836347 1.5661482 1.1663307 18.879858 18.494146 -1.6546212 -8.551451 9.30306 8.265414 0.86419076 -3.8250422 2.7315693 -0.18639524 12.355229 -11.248758 -7.2027326 -5.327053 15.041203 4.737291 6.119921 -7.7113976 22.25008 -1.7690585 5.572569 -18.60182 -2.865808 -4.6104383 10.4208355 5.3474236	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-beta-D-Galp is an amino trisaccharide that consists of a galactose residue attached by a beta-(1->3)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactose by a beta-(1->6)-linkage. It is an amino trisaccharide and a glucosamine oligosaccharide.
154083	-6.1735883 -3.2505841 -3.0294871 -2.3538802 -0.027700052 -5.5098243 -2.1897578 6.078291 -1.8104668 0.73157823 -0.16185305 -6.7289944 -0.6279524 10.486021 5.6778355 1.9669379 3.911583 -1.3407482 -13.556494 2.5359116 -8.365537 -0.12112425 0.7713545 -7.7520294 0.4403226 -0.17353542 -5.6752553 8.928629 1.177713 0.7158186 0.07271242 -1.2169428 6.4673123 2.1677058 0.63603467 1.5151063 -1.056079 1.835767 1.086007 -3.9690247 -0.9315011 -3.586144 -6.333562 -8.265947 1.3721715 -3.4214454 7.6959996 -2.996259 1.7287737 5.674301 5.335298 -3.025762 5.2614083 8.975452 -0.77504563 -1.0627998 -5.9013486 -3.8470135 -3.907203 -1.8788229 -4.3355885 3.2570431 -1.137942 -3.5010698 1.1741122 0.8642783 1.226442 -5.0446057 -1.5277495 7.4443283 2.9829228 0.9306583 -0.97489285 2.3487842 -3.9790976 -2.1602273 -1.2595284 3.3117013 13.868979 2.2969403 1.8574443 -3.6259177 -1.979064 -1.793967 0.2502247 -4.1500754 1.2711705 -0.63826406 8.300832 -1.3332142 0.955414 -7.095115 -0.8805022 -4.267342 0.96409035 3.761791 -0.20694973 -2.6783073 -0.1788341 1.9201767 1.2288959 -2.7861981 -6.8862405 -4.577539 1.9468989 2.2157614 1.4713765 -1.9478021 2.8082752 2.8708348 -5.2175355 -2.668028 -3.6510727 -0.24531876 6.702019 -2.2129521 1.90436 -0.45205414 7.415927 4.877288 3.5615833 -3.2457156 -7.789326 -2.2208073 6.58176 -7.3470364 4.8977084 4.395939 -4.027335 4.798231 3.6574821 -5.450626 -10.891161 0.89108866 8.843134 7.0762086 1.1005672 -7.2429266 4.2108727 5.527961 -6.3460298 -1.3377184 -0.6158361 5.2859993 8.798822 -4.0154743 -1.3985368 4.3151937 -8.154992 0.666206 4.698233 -5.3788433 -16.011164 -0.38200265 -0.11697454 0.22766502 6.6289105 -1.5524105 -3.5508583 -1.4921731 2.0105772 -2.5137208 -4.990602 -1.5061164 4.4803305 -3.3362064 4.1123137 2.9610975 0.16900897 -2.5824099 1.9161341 0.8055321 9.422681 -8.429036 8.298311 -5.321805 1.6700187 -1.5954543 -4.741514 3.1714866 4.988958 0.74633753 -0.7328987 -4.3899326 6.1586394 -2.485969 -6.3450556 3.03727 -0.61423665 0.89142233 6.35107 -4.0027957 0.02565629 0.7343903 -9.515811 -0.8255457 1.4636383 -3.7796912 -1.3799562 -1.5007014 2.998497 -8.679174 8.68178 0.23959038 1.192698 -1.7687117 -5.536384 -2.9823313 1.520479 2.7494898 -9.914938 9.99577 0.7133097 3.908835 8.497737 -0.46884885 -0.893572 3.2604616 0.25305223 -1.1553553 6.690758 -10.547553 -4.5885673 1.1252736 -5.631337 -1.1498237 7.205595 -6.920131 5.5028677 -7.185223 5.042624 6.4610376 3.8475423 1.509868 -1.6168276 -2.0539632 -1.2506921 1.6848795 1.7405906 2.4494636 4.494594 -9.853546 -1.6858946 2.8673654 2.0624902 -0.28477666 4.8683395 1.0795015 -4.2385273 4.3279524 1.0071242 6.025015 10.471919 1.4302998 -5.531481 1.1368631 2.4142365 -12.015797 5.7905293 -4.6098866 -1.8807907 0.0017883331 -1.7981036 0.0031290352 -10.908879 0.15829307 -3.2054062 2.1487403 1.9789151 3.2880156 5.5387826 -6.5828614 1.9383383 15.771123 14.44096 -5.4435244 4.0591927 5.258474 -2.7982647 -3.9368637 -9.82886 -11.295239 -13.282266 0.9389663 3.5795817 -6.6853075 2.8076591 -5.1978135 4.0831156 -1.2597876 0.430952 1.6459708 9.568956 -8.363325 4.269885 -4.1047297 2.7758825 3.0677063 4.7429204 0.94742846	2,4-dibromophenyl 2,4,6-tribromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 6, 2', and 4' positions have been replaced by bromines.
12361160	0.4180595 1.610454 -1.9194118 -0.91304886 -2.4166355 -3.7121973 -1.7860494 -1.1916912 0.63096535 0.23865615 1.7771099 -3.171593 -0.42754066 3.7934227 -1.4894837 -0.013421254 4.018334 0.7357373 -2.4756122 3.5029478 -1.3342814 0.10463725 -1.9166924 -1.4013462 -1.8268908 -1.6953356 -0.15046084 4.7154007 -0.6862332 -1.5941495 0.57069063 -0.4863585 0.34349066 3.3841038 2.4093199 0.5681364 0.01774808 0.26309487 0.010748483 0.885389 -0.7401382 1.7301707 1.1503401 -0.45923495 -1.2385659 -1.8377326 1.225931 -1.1545112 1.2332977 0.764892 2.39534 -1.1618211 0.3067709 0.99875826 -0.890708 1.0083203 0.39116642 -1.1613415 -1.967516 -1.2265136 -0.4602607 -0.7953309 -1.1786498 2.8376083 -1.2968428 -0.32713866 1.0558614 2.1886315 1.1608684 1.5713327 -0.03632684 1.1546334 -1.0491145 -0.29358727 0.83151275 -2.8748007 -3.0373194 3.8342073 2.713475 3.778868 -1.7000515 -2.5268073 -1.4297371 4.1133747 1.5229304 -2.4687383 -0.1713984 -1.197069 5.420933 -3.2709093 -0.24338602 -0.15576172 -0.046401888 1.9992399 -1.8485326 2.8580778 -0.18212289 -0.4531039 0.4277535 -0.32609338 0.09864537 -3.1891232 -3.5149388 -0.3413527 0.98433477 1.0601968 -0.9986945 -3.561828 -3.0506375 4.472529 -1.3642764 -1.2979566 -1.2789383 0.11990072 3.1314049 -1.3021504 -0.15789111 0.7959198 2.3396468 1.003583 0.40649527 -0.087590925 -1.4267511 -0.33378822 2.6113443 -4.002734 5.1322575 1.637598 -0.015980393 3.4140656 2.4692678 -0.2553008 -4.4108257 3.0519857 3.785256 1.1962059 2.5621893 2.9101348 2.7282796 3.3610857 -1.1968273 -0.7558137 -0.8678287 1.1323268 2.655037 -1.3770869 -2.699157 3.859128 -1.0076522 0.2064057 0.7628143 -0.79684305 -3.953039 0.94814384 -0.51809883 -0.6940839 1.837393 1.8980992 2.3458622 -1.7136714 -3.9841146 0.25088793 -4.730797 -1.3518927 -1.4872143 -3.842254 5.4944754 2.7575414 -3.051241 -1.290088 -0.033300236 1.5147551 2.68355 1.0934002 -0.10855465 -1.5631287 0.85420483 3.820523 -1.5860038 0.9927442 1.6910067 0.95099014 -1.4706037 -0.60400474 2.010289 -1.853488 -1.7969755 2.47098 0.3862006 1.8617754 2.4373019 0.7444768 2.8550918 -2.0233016 -1.1678057 0.503378 1.9645689 -0.59094524 0.6481989 1.8287157 0.88024735 -0.9757348 0.98864305 2.1471088 1.1236333 2.2086642 1.8425987 0.19258599 0.38964558 2.255719 0.49887162 -0.6050494 -0.10606328 0.42024636 1.1485853 1.5516139 -0.31621078 -1.3563577 -1.5456321 1.1465539 2.8406827 -2.3505955 -1.3125191 0.32661387 -2.3948894 -0.9175964 0.3140409 -0.5356987 -1.9656621 -0.39536947 1.5209458 0.7511179 -0.14642987 -0.63466173 0.84112084 1.7134107 0.89895576 0.12330971 -0.3494774 -0.52403 -0.81646276 -2.2592826 -2.478841 0.60815835 -1.9476209 -2.08673 1.5326295 1.2697109 -1.9303687 -0.94954574 2.5743377 1.5618688 0.7899092 -1.0325955 -0.9803239 1.9247537 1.462464 -1.9581352 1.1317902 -0.59062904 -1.1423769 -1.1896925 -2.5069263 -0.5313291 -1.9072168 -1.1449198 -0.34590936 0.5145669 1.9666644 0.78298473 0.5600247 -2.4692717 0.91377324 4.0132074 2.940713 -1.4410744 -0.3042848 -1.107586 -2.7692482 -2.7445154 -5.9011016 -0.587866 -2.972461 1.0748848 1.2728941 -1.7177202 -0.3758753 -0.77814287 1.9991776 -0.2894753 1.6398797 -0.9303739 5.542533 -2.1449192 -0.16111466 -4.3367844 0.3402518 -0.6411495 0.3599677 2.8913126	Methyl 1-methyl-5-oxo-L-prolinate is an alpha-amino acid ester that is the methyl ester of 1-methyl-5-oxo-L-proline. It is a L-proline derivative and an alpha-amino acid ester.
90657256	-1.7118841 2.9529204 -1.850931 -3.0351305 -0.74493295 -5.4141264 -2.1103718 2.513536 -0.65204734 1.3897021 3.2510118 -3.6441488 0.43810788 1.2639658 2.0923758 -1.5723643 2.032626 -1.046123 -4.9292903 2.916631 -2.662519 -4.578022 -0.59424305 -4.4550953 0.3817563 -0.91598845 1.0428054 3.4618511 -1.7228162 -4.4468327 -0.71493703 -1.6474422 2.4635005 2.9298654 0.35802278 4.7067995 0.68004566 2.4265482 1.2918766 2.3809874 -1.6597058 2.489424 -0.099542044 -3.1414638 -0.07086909 0.114330396 3.3345153 -0.83020717 -1.6956924 3.438869 4.5440717 -0.33108613 2.0842695 3.4760406 1.5228851 -0.8689 -1.7333837 -1.652181 -1.4507493 -0.36014557 0.943817 -1.0549511 -0.016173504 -0.34712702 -2.888746 2.97745 2.2268252 1.19092 -0.7510859 1.3858333 2.5073876 0.6982763 -3.2818103 -0.32275707 -3.0813944 -1.5624868 -4.4471793 1.6230305 4.1200037 3.962372 -0.8908795 -3.9089875 -1.0375819 1.2033271 1.3371792 -2.0895002 -1.2037733 0.22196727 3.271578 -0.5446893 -1.6482778 -1.5906475 -0.66527855 2.3123283 0.43327647 0.57475114 2.5533957 -1.6490611 -4.040849 -0.14621769 0.2174544 -2.9146578 -4.013395 -1.9708655 0.96027267 -1.1344651 -1.4713514 -2.4485257 0.40008295 1.9485646 -2.1897361 -1.2128739 -2.4766972 -0.9852186 3.375073 -2.4310226 2.159829 2.1989937 1.1419822 4.636225 1.7885617 -1.4001865 -1.6027644 -1.7363904 4.3121734 -2.8334413 4.9418254 4.2906046 -1.3372718 1.409887 2.7699556 1.9857156 -6.3052893 3.146849 4.2659655 2.3952944 -1.8102231 -3.3140674 5.6992097 4.662934 -1.0513403 -1.5551646 -1.8271451 2.209864 5.6716084 -6.370356 -2.103112 2.5082436 -3.452366 0.6549536 3.4901059 -2.0077689 -6.2732177 1.402281 0.6975008 -0.8888957 4.211238 0.37000668 2.099417 -3.321787 -3.4146092 -0.8926101 -2.0207279 -1.5168848 3.979383 -3.480761 5.575196 2.7538805 -4.567368 -1.7727364 0.62373096 0.5849348 4.085784 -0.5148087 0.78488344 -1.5917836 4.733877 3.596631 -2.1819122 -0.8487078 3.4240146 -1.5581766 -4.3069677 0.43135825 0.7906951 0.32809916 -4.293593 2.0003488 -0.37203592 0.5015807 4.0906553 -0.42033145 1.0363606 0.2753469 -3.2620325 -1.1331973 3.382803 -0.26492915 0.038305596 -1.2986459 -2.0023975 -4.296556 0.33542818 3.4139528 -1.3461443 0.79980564 2.4866807 -0.7551645 3.2938664 2.6670458 -1.2248735 3.7817042 0.72873384 -0.3918457 3.9010763 0.45820946 -2.369793 0.6270599 1.4398519 -0.5932854 1.1437203 -0.670221 -5.983164 0.3593281 -3.4971397 1.5201179 3.021217 0.080473304 0.20328626 -1.3816751 0.051358715 5.195969 -0.59780073 -2.3072236 -0.75965977 0.43599677 -1.3622838 -0.38723636 -0.40175557 -0.9068289 1.3825727 -1.2936363 -2.3215456 -0.113301724 -0.117222294 -2.84082 2.8664894 1.0305698 -2.6056933 0.9364364 2.6458445 3.0141716 2.3063974 0.28348798 -3.3913212 -0.30037245 3.1685808 -1.8300936 1.5864459 -3.6002245 -0.12191413 -3.535598 -2.031233 1.3679224 -3.809891 0.24063407 0.13973996 1.8891206 1.4929103 -0.15147159 1.1123511 -0.14790705 2.5265214 6.61806 5.1042676 -1.9614314 1.3026717 2.6354873 0.61871946 1.1560179 -5.2346888 -1.7569289 -0.12513074 3.032827 3.1934094 -3.1113472 1.8128607 0.00086058676 2.6843617 -0.27741468 3.82447 -0.61986166 3.8470542 -2.376785 0.7602101 -4.392622 1.1528995 0.3160494 2.6839626 3.2650487	3-acetamido-4-hydroxybenzoate is a carboxylic acid anion resulting from the deprotonation of the carboxy group of 3-acetamido-4-hydroxybenzoic acid. The major microspecies at pH 7.3. It is a conjugate base of a 3-acetamido-4-hydroxybenzoic acid.
49803605	-0.12812479 1.8198155 -1.1418787 -3.7696521 0.9039672 -4.2760267 -2.8919992 2.036012 -1.236999 0.018870346 5.8911295 -6.2062507 1.3570932 3.5645325 2.7625132 -0.107550845 4.170026 1.3466438 -9.250349 2.1953762 -3.0665834 -5.896774 2.0590453 -5.97156 1.7794752 0.5466357 0.7674458 6.8476796 -2.2921646 -2.5613904 -0.6711706 -3.6433623 3.098019 4.9371285 1.5613437 4.2733517 -0.044106714 3.782483 0.9269997 1.4526662 -2.4001508 -2.8721354 -0.46795195 -5.6574917 -1.8048071 -0.21317783 3.5978277 -2.0362346 1.4710633 6.1298647 3.9988303 1.6824962 3.73664 4.3378577 -0.028153196 1.4535611 -4.5422444 -2.4609308 -1.8151132 -1.9822524 -1.7337855 -4.2979074 0.45087707 4.107782 0.4566855 -0.8302883 1.6093479 1.7510525 -0.7011317 4.146436 3.0101051 -0.7182623 -2.0570245 0.5248047 -2.231098 -3.0696974 -2.9641528 5.5540037 5.9124866 4.780684 -0.61856073 -3.4254663 -1.3173815 1.8494678 1.1163983 -1.5642757 -0.56594074 -0.0819224 8.0476465 -2.3712308 0.20640668 -0.59331924 0.8383497 1.1461977 0.84086984 2.61641 0.98665875 1.2855434 -2.3165097 1.2593629 3.4732602 -3.2259684 -6.505928 -1.4560332 -0.00770095 1.4326544 -0.73111206 -0.7419914 1.0835953 0.24394298 -3.094876 -0.7151764 -3.2141995 -0.5852043 2.808601 -2.045426 0.8937347 0.53807384 1.4693718 5.651099 4.5550337 -0.5469432 -4.291444 -1.9076706 3.9192355 -4.9892454 4.5386252 4.0088477 -2.0349076 2.489848 4.0377097 -1.4920129 -7.002997 2.096961 7.1297174 2.9529417 -0.30627072 -1.0663098 7.0779376 4.1648016 -2.9650033 -1.4380335 -1.9697666 3.0715854 6.5482025 -8.162768 -2.804873 3.0059526 -5.171365 0.6067132 4.0538554 -0.66156673 -9.70613 2.0128214 -2.5183682 1.9887177 6.486941 2.9345193 1.320838 -3.704047 -4.654411 0.9577036 -2.086542 -3.731401 5.3404865 -3.2838035 8.690098 4.815728 -3.437657 -1.3767872 -0.22768097 3.9141436 3.965186 -0.9547969 -0.11561741 -0.37324917 4.9871597 1.2067248 -4.580748 -1.3321083 3.0874188 -1.3634079 -6.209927 -1.6050965 4.4325786 -0.7638395 -4.5197716 2.6725585 0.14876132 3.666907 3.4534278 4.2479277 0.17766152 0.18522108 -4.8877625 -0.10864951 2.8930273 -1.1924844 0.03634125 -1.0421609 -0.3548746 -5.583379 2.8701513 2.5810344 -1.32109 -2.4550395 -0.13417701 -0.57894945 2.8050208 1.4204541 -2.9658313 3.5123396 1.745519 -2.5233731 2.5988822 -0.8775167 -3.0645704 0.2673174 1.4675659 -1.9710197 0.9984237 -0.9610914 -3.8871374 2.0500886 -7.144884 -0.1493998 1.759257 -2.679923 -0.36303687 -1.9092611 4.075777 4.0264435 -0.66299665 -1.8379971 -1.3146484 1.1959823 2.0402055 -0.06356589 -1.5376773 -0.56656396 -0.12550555 -3.325979 -1.2566597 0.43999398 1.9400525 -0.68496156 2.3942952 0.07778712 -1.8204178 2.3324397 2.183205 3.361774 0.39870754 0.32667103 -1.9907823 -2.3317661 3.009378 -4.2380958 0.4882649 -3.5950222 1.2078991 -4.871237 -2.311761 0.27205548 -1.7742777 0.6996843 0.85029095 0.09228529 3.027038 1.3293762 2.0988326 -3.0551558 1.5398035 7.296274 3.5711427 -0.13589829 1.2220709 2.612783 1.7587451 -1.2687719 -6.624948 -2.392329 -2.8342946 1.7739133 4.762444 -1.3920906 2.5837872 -0.7601064 4.027465 0.59537125 3.1829238 1.7989008 3.5560107 -1.5712017 2.1252573 -4.1377764 3.7724166 -0.43940395 2.2351665 2.4476352	(3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by a chloro and hexanoyl groups. It is an intermediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1) which is a major inducer of stalk cell differentiation. It has a role as a eukaryotic metabolite. It is a benzenetriol, an aromatic ketone and a member of monochlorobenzenes. It is a conjugate acid of a (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-).
12942934	2.7055738 15.625714 -0.6375981 1.0750551 4.2548857 -17.826149 -0.008143485 9.855005 10.409272 4.627485 6.5569105 -10.728506 -4.3394127 13.81007 3.097202 -3.7677922 4.758246 -0.8046761 -23.640347 11.242892 -10.153845 -10.539952 -14.333104 -3.8333828 -11.5475645 1.3449564 -2.819618 8.0403 -1.4348626 -7.150938 0.402465 3.106748 4.728745 7.375073 15.314402 2.4312568 2.2462626 7.9426513 1.3740993 -5.438966 -7.1306953 5.095387 -4.922455 -5.3370476 -10.727144 1.5720273 5.238028 0.80868286 0.8878723 4.249161 12.55034 -3.8902035 6.1735435 6.8608007 10.880903 -4.0211983 -2.6383336 -2.7505238 -9.265001 -7.2275424 2.3521183 -5.0139627 6.7996798 8.89702 -5.751769 0.83389384 1.6153972 3.5627124 3.5885308 0.6023735 2.3787413 4.715479 -14.323724 3.9622831 0.45833912 0.858746 -12.703698 10.323364 3.4086554 4.777341 -2.507483 -7.785062 0.26250452 3.740845 -2.991964 -0.19166449 11.339367 3.7357063 8.485151 -8.202548 -3.877225 -3.4883034 4.2660007 -0.9522928 -5.436661 0.31487614 9.839222 -2.2650535 4.2379546 -1.0209482 6.5245013 3.5929046 -12.628791 -1.1071967 3.6382463 -2.2561338 4.954284 0.47141904 3.977875 10.854707 -9.876112 -2.5428662 -3.211349 -2.2605176 14.385303 -3.1783805 -0.94557595 -0.85870194 11.014759 7.0558786 11.217919 -0.32741693 -22.395412 -0.061083376 7.5193334 -12.421698 19.86983 9.013644 -3.5342243 12.131761 5.2209353 3.7514327 -13.428712 11.547424 23.050238 1.240535 10.875542 0.20903867 15.303526 13.371236 0.59423697 -3.3849885 1.822974 9.07232 18.067514 -7.3655972 -4.6474385 18.625866 -14.879663 2.6486027 13.130266 2.4643495 -21.530954 -0.16996986 -3.346553 5.207965 16.378561 12.380828 12.46966 -8.178652 -6.2625 0.42904678 -18.18224 -2.7667975 4.432989 -9.890291 24.022644 4.9551125 -7.0767117 -3.896293 5.509116 4.782105 11.531124 -6.6679115 -0.19561043 -2.9833364 12.747246 3.2240384 6.938884 4.7897644 -4.976753 -1.2480397 -3.3859444 -3.8972363 9.013105 -3.2591329 2.6535995 -4.286558 1.2653495 -6.487601 10.988043 5.352505 3.4400811 -2.1209748 -4.4159307 6.8617544 1.867714 -5.7964244 -5.237143 -1.6823269 -3.9698372 -6.933831 8.751109 10.442775 6.0017323 5.442849 -0.18019506 -4.2665315 8.287042 9.287968 4.5547323 3.9490824 -2.1747298 6.4077997 -0.9613973 7.3304977 1.2226603 7.411677 6.4662247 -2.8040304 -4.960039 -14.055927 -3.8947678 4.4171524 -6.522698 -10.040562 -4.429273 -3.7937028 3.2440057 -4.544443 -0.94295585 7.096139 -0.3683426 0.92344445 -4.1489825 -1.0351385 11.292634 -2.9672701 -2.705245 -4.574505 1.438724 -5.524439 -4.103318 -2.3628247 8.301126 -2.0127242 0.05973445 -4.987089 1.0494992 -2.6925168 6.992024 4.2645526 3.086341 2.668747 1.7889984 8.484222 -1.6648046 -15.032188 -4.5358553 -0.34051585 -4.329948 -4.117602 -3.0776832 2.2066727 1.8922153 -3.5446146 4.105144 1.009877 1.6757567 -1.1389452 1.3592607 5.8533745 6.1472516 -6.5532956 14.890539 6.8913713 1.7767317 -10.415874 0.15888655 2.7750003 4.749578 -8.5085535 -4.9425445 -0.011688873 5.4253654 -11.034577 -0.5266892 -5.697337 4.7125206 -4.129936 2.630233 -5.928384 10.051527 -5.8321247 1.7953093 -7.307567 -5.3338156 3.0908136 2.687087 4.7759585	2-hydroxy-ATP is a purine ribonucleoside 5'-triphosphate that is ATP in which position 2 on the adenine moiety is substituted by a hydroxy group. It derives from an ATP.
40490655	3.8937473 5.899043 2.3456004 -4.2818656 -1.5249449 -5.969656 -4.305078 2.6186442 -6.061893 7.1553607 9.350856 -5.5824523 2.6390762 0.8024182 1.1677932 -4.9086685 3.5757422 4.4038515 -10.853439 2.0786593 -2.3210547 -3.6370795 -2.3725898 -8.908538 -4.672065 6.3614097 1.9197013 10.785773 -3.1763895 -6.336858 -0.5506196 -5.985101 -2.0538397 5.286359 12.320404 4.859915 -1.3741713 9.743267 -0.8360793 5.0158234 -0.4337474 -7.139758 -0.46046802 -1.2041416 -7.5385485 2.4723005 -0.4542363 1.9356759 -2.2555757 5.315544 7.70779 2.9584618 7.6470933 5.7698073 4.485957 -5.2056823 -0.7937402 -0.27903348 -0.36007693 -3.0638578 0.63719845 -8.365438 -1.612435 10.628229 2.4650636 0.27242622 2.1508157 -0.25785577 4.910325 -8.893081 2.720276 -1.3450494 -4.9525824 1.6452943 -1.1599319 1.967811 -4.0468965 7.6690044 1.9161667 1.3311666 -4.3211336 -1.0082663 1.8907632 7.8799567 1.7059536 -0.3045583 0.44596493 1.1786609 7.581295 -7.4592505 1.8122625 4.8626375 6.5285892 -2.1769335 -2.8042471 -1.3457049 0.78906703 1.03745 2.8386495 1.9003837 3.950643 0.9788736 -5.91385 -0.6758466 -5.9171886 5.6555243 0.6700887 -0.80624557 4.0562086 6.764514 -4.6122794 2.4424803 -9.006925 -3.8975706 0.9840594 0.75552857 -5.000531 4.8327856 7.328508 8.804172 13.072324 0.9515848 0.57700133 -0.3557673 7.4860725 -18.064613 9.041675 11.2337885 -4.4632645 9.254795 9.393379 -6.6290407 -4.8817935 4.158256 8.940844 -2.232042 4.8572197 0.646402 11.628644 4.8155375 -3.0561657 -0.045886926 2.488205 5.7126923 9.877685 -12.458135 -3.323426 10.239868 -8.098895 -0.5400536 0.37747997 -0.5418754 -10.352162 0.98700625 -2.4634995 2.2865362 3.0308192 7.7537913 13.755703 -3.4493055 -12.643923 4.633324 -2.6581929 -5.8853507 7.9227333 -0.8980143 5.0831304 9.966501 -5.179995 5.332386 1.7031429 6.8838143 0.29341725 2.4500923 -1.1737717 1.1923126 10.898239 4.0374713 -5.364283 -4.918821 0.1804404 3.278046 -4.7895927 0.5504436 6.3191996 1.6249424 -2.588014 -1.7621005 3.9545417 5.974109 2.1278155 9.986366 -0.5148657 0.10117416 0.62396073 5.4547 4.3521714 4.170988 4.8670063 2.3909845 -1.9702332 0.5707318 3.0855453 3.0913792 3.725946 -5.1255164 0.66265 -3.5907516 0.95765144 -0.789798 -3.25084 0.8491777 4.4554462 -9.434494 2.6176345 -2.4172218 -0.46019667 -5.7923 5.5081515 -4.053506 -3.2499104 6.8826456 -5.5136566 4.880032 -14.504139 2.311017 -7.382758 -1.5820749 -4.4780703 4.5644674 3.7128222 0.93504405 -1.398968 -3.9002404 2.1343484 0.28421664 11.350168 -3.1012263 -7.4605966 -4.9311547 -1.5784477 -2.1499453 0.51146764 -2.5694058 1.6350026 3.550805 -0.51614183 -0.6259906 -4.2366085 8.831795 8.655837 1.3728685 -2.2217455 2.5595205 4.5105243 -2.2407749 8.599459 -5.137328 -8.590789 -5.238633 2.9209857 -5.387768 -2.1793983 -3.3107944 2.4417644 1.4199183 5.158297 -3.7385917 8.499561 -2.522214 -5.2851725 -1.5024949 2.3368943 2.3491094 0.8464039 11.782993 0.12700583 -0.5602379 6.0568066 -4.134155 -5.888331 3.9898517 -2.8796222 -0.17730439 7.1310053 4.611275 -0.07647892 -4.6312013 7.9092383 6.4852996 5.8938093 1.2507443 6.6136622 -0.79362977 4.1687207 -3.7346 2.9279282 0.9093374 2.133828 2.9374638	(8S,9R)-EET(1-) is an 8,9-EET(1-) that is the conjugate base of (8S,9R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8S,9R)-EET. It is an enantiomer of an (8R,9S)-EET(1-).
135544496	0.31869048 4.7430544 -5.172847 -1.2047927 0.8563295 -3.3242733 -5.9006433 1.5422465 -4.869591 3.4689531 4.0610533 -7.0774627 2.6547437 7.15712 4.4223294 -2.3285635 1.82163 0.51927835 -7.8057046 3.1925614 -3.588485 -1.2897555 0.14638276 -3.6693234 -0.4440793 0.4908087 -3.0359662 3.8391821 -2.112718 -4.7438693 -1.5188147 0.6963363 3.823819 4.823253 0.6054671 2.30236 -0.26619002 1.1452641 1.9524453 -0.9694905 -1.8373032 1.2203159 1.01715 -2.106124 -1.1865342 -0.23468572 7.8218355 -5.454228 -1.9385628 0.83009064 4.420636 -1.1126097 2.705645 2.368757 -1.4028548 0.88866645 -3.8394396 -4.6283855 -3.8164568 -1.6015589 -0.042208597 -0.72744644 0.026219994 1.3951998 -2.3908994 2.0346167 -0.69877875 1.975157 -3.099711 2.1431222 2.1522608 2.1762168 -2.7827868 -1.4154949 -2.274536 -1.5840873 -4.186283 4.405677 7.270649 6.0778575 2.1896636 -4.319858 0.34166676 2.285773 -1.3035238 -0.024371058 0.45721617 -0.32737476 6.3063593 -2.4321835 -2.7157142 -6.0482697 -1.6856254 0.2262415 0.855206 2.0053093 2.2985985 -2.6748562 -4.2423143 0.9147016 -0.28061622 -5.9033403 -3.964576 -0.8045096 3.670367 -0.12315762 2.0549076 -3.22595 1.5295324 2.318342 -4.0618463 -0.36337006 -4.171832 -2.9014308 4.3459883 -1.1712422 4.151452 -1.2037088 -0.18964621 5.3800607 1.907359 -4.1607766 -4.0065665 -1.0818343 5.2023582 -4.006323 5.321135 4.1433663 0.14377737 1.9910723 3.4389048 -0.96695733 -5.1907806 0.1979725 4.848444 0.1193039 -1.2510465 -3.8408442 0.39079246 2.7853284 -2.4546838 0.59108317 1.1041192 2.1990635 7.396862 -2.8728354 -2.6245384 3.202422 -6.0198493 1.0993968 6.716238 -4.276759 -7.4563127 0.4330064 -3.699484 -0.5974128 2.8622413 1.1437892 -1.0174125 -6.3645215 2.4213274 -0.99427634 -4.7420874 -0.7160968 5.790389 -3.9034784 7.660532 3.90093 0.354419 -2.4326682 -1.1694247 -2.0153346 5.470561 -0.56103927 4.332224 -1.9312115 3.804698 -1.6409479 -2.7119455 0.9820232 5.1664476 -0.4457373 -2.8861744 -5.439256 3.7059293 0.34141213 -6.7959723 2.3484633 0.084650934 -0.6116786 9.072254 -0.46855292 -0.13501704 -0.68034154 -4.835504 -2.1895266 1.4249669 -1.7374034 -0.47546458 -3.081055 2.1319587 -7.9510064 2.071441 0.7294167 0.27599108 1.1836323 -0.26743764 -3.6413336 5.9656286 2.2008166 -2.1894467 9.336761 3.8018446 3.9378278 5.7264895 2.9608188 -1.0165069 5.1360993 -1.5246333 -1.6656395 3.5651782 -10.3075285 -4.299541 -3.4250116 -6.6179237 0.44492725 6.547051 -6.2676883 1.8742206 -3.9081235 2.280035 9.005232 2.3288136 -3.2105 -0.9849953 1.5961955 -3.1395013 0.893537 3.7929568 -0.56800616 2.4394262 -7.016043 -2.0689476 1.5235497 -3.3865426 -2.043443 4.569803 0.00755349 -2.7452266 3.2858922 0.7605066 5.475211 4.9342356 1.5153153 -3.1307843 1.217977 2.6482453 -2.2033172 1.0983334 -8.046109 0.08470493 -2.3644376 -5.8146644 4.300128 -4.8505692 -0.46487144 -1.4823573 1.7999628 0.9467482 5.798443 -0.07514106 0.7433532 1.434966 6.4700117 6.9871144 -6.3847084 4.5134997 6.303684 0.51275945 -1.2069849 -4.3291235 -6.8817034 -3.0588396 5.904147 3.1388226 -2.7546227 3.5582378 0.955517 1.3626289 -1.0871474 1.9250699 0.1730986 3.4008923 -2.8392398 2.1882544 -2.7341483 1.341653 3.244879 0.33852243 -0.36029404	3-amino-7-(methylamino)phenothiazin-5-ium is an organic cation that is phenothiazin-5-ium substituted by amino and methylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure C'.
5330286	3.3620584 10.371263 -6.3937573 -6.0519667 -1.1904916 -2.5952058 -11.670408 6.3853025 -1.5512006 3.4148383 8.373993 -9.785094 -0.6062882 15.594846 1.4722714 -1.3158528 9.251155 2.0267928 -11.14681 6.031101 -8.956672 0.3181364 -7.3987126 -8.336633 -4.1329584 -2.115924 1.3461847 13.719525 -4.0623302 -3.4969966 2.404873 2.69557 4.8955336 7.9200754 5.1421924 3.2874098 4.402611 2.7643998 1.3867263 -3.139076 -3.9516232 2.5372248 3.661437 -3.3887873 -2.755473 -1.0545044 9.20265 -6.2792425 -0.17849417 2.853904 7.736708 -1.5465107 3.9204645 4.795232 -1.8277987 0.9562306 -1.974477 -2.641559 -8.066973 -3.1492229 4.5092106 -1.572915 -0.745733 5.105547 -4.7072945 1.3330122 -1.5198041 4.460186 0.8075556 1.9563745 -0.7015845 2.063505 -5.2007427 -4.6925097 -1.3648602 -1.1273365 -4.1044083 11.378854 12.754109 10.027416 -3.1709523 -7.93757 2.6915143 7.9395185 1.2919352 -4.6689734 2.5264199 -2.499245 14.554058 -9.844333 -4.3186507 -6.3202863 -2.5398483 2.380239 -4.475105 7.419636 -1.9524505 -0.96001846 -6.8834376 2.3615298 -1.6119415 -10.148345 -10.507762 -1.9457569 6.5835757 -0.08934127 -1.5129839 -5.196469 -3.328694 7.687323 -5.672111 -1.6846375 -2.1356587 -3.1106136 12.856502 -9.023761 2.8673038 3.764542 7.7500153 10.548167 2.9905384 -2.634837 -11.785983 -2.6556365 11.970353 -9.429917 17.259352 5.391991 1.1472172 7.68546 7.1223855 2.4959762 -18.00615 8.782235 15.345489 2.8068452 2.6704915 -3.4083214 7.8137784 12.878606 -2.0499637 -4.577559 0.5973108 10.467877 7.6262336 -6.381042 -6.924705 10.992335 -9.410385 1.2983456 5.8038244 -1.0882218 -14.158357 0.8053125 -2.0796878 -5.4370184 6.5392656 3.3057227 4.895391 -9.183123 -3.5794065 -2.0528336 -16.10207 -5.198495 0.22839808 -11.960484 14.3119335 5.6038833 -3.0910563 -4.5433135 -4.614218 -4.8972006 11.420949 -4.845349 2.364513 -2.935883 -0.44017875 3.3090615 -2.1224961 3.734547 7.0195446 0.017019156 -2.8380017 -0.038222715 8.886349 -3.5962613 -3.9583414 4.4297295 -2.2221107 0.54142267 15.985405 0.36600065 2.8232884 -4.730315 -7.0142455 -1.5557213 -1.9879452 -6.031576 0.52247185 -0.28469703 7.6004524 -7.6712418 2.384969 5.2731214 0.3991477 10.073602 3.0086408 -3.6066842 7.7391577 8.983498 1.6576663 6.896505 3.5927913 8.948089 8.434229 4.4262133 2.5363605 -0.9805514 -6.493726 0.7757939 6.743744 -15.338498 -10.279238 -6.2356963 -6.878203 -3.4223554 6.7370143 -8.782263 1.5446143 -3.2074535 -6.5254693 5.7410593 3.98795 -4.3097744 0.9546016 4.6035323 -0.50182134 2.498514 4.504971 -1.2187585 1.1449047 -12.09744 -9.239871 -0.8342981 -3.5603635 -0.9286736 7.731587 4.453957 -6.125941 0.5764675 7.8666573 5.962957 11.009749 -0.8010495 -9.515509 4.3002563 6.5722704 -9.771264 2.0557718 -9.443152 -5.538515 -2.1154094 -8.347208 7.097139 -11.856562 -0.69094706 -5.1509056 0.46635497 3.8810086 6.830492 2.8478837 -0.17391345 1.4894955 9.200053 14.394453 -10.875772 0.8201813 -0.031546816 -4.4633536 -3.3807378 -11.374878 -7.449527 -5.752156 6.196082 3.9487987 -8.66899 -0.4448918 -2.9067824 3.753956 -4.2615557 2.869243 -2.1359124 11.147557 -5.651062 0.49425045 -9.725726 1.9669148 1.6681777 -2.8072162 3.6415918	Palbociclib is a member of the class of pyridopyrimidines that is 2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7-one bearing additional methyl, acetyl and cyclopentyl substituents at positions 5, 6 and 8 respectively. It is used in combination with letrozole for the treatment of metastatic breast cancer. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a pyridopyrimidine, an aminopyridine, a secondary amino compound, a member of piperidines, an aromatic ketone, a member of cyclopentanes and a tertiary amino compound.
26213315	-0.59744394 3.159587 -4.6656485 -5.014491 -3.6494155 -9.26632 -4.703642 2.2709782 -0.6620185 4.333768 9.659313 -8.981112 3.6723733 14.356105 8.689412 -1.5266168 9.482892 -1.3471062 -16.152903 0.3202614 -1.1768312 -10.723523 -2.024564 -9.444896 -0.19049525 -2.41352 3.2052033 15.958053 -3.9037101 -1.8028696 -1.1728799 -1.7012811 5.349062 3.690496 4.2706 4.693782 1.9532913 2.4921577 0.8681106 -5.043279 2.2399063 0.071273774 -0.31464827 -11.617246 0.6058454 -2.7211642 7.9198427 -5.389359 3.5916078 9.689973 7.392898 -2.3892934 7.0453515 8.856422 1.4980828 4.5629354 -9.866869 -5.004139 -4.128136 -4.581932 -0.25620422 -4.3239512 -2.2907457 6.926428 -3.1103292 -1.5394156 4.437325 2.538378 0.9560356 5.4550676 6.904084 0.11406574 -5.5269537 0.51278293 -1.6989995 -5.079849 -10.46562 11.508958 10.933432 3.5919805 -1.4904519 -4.702474 -2.7820938 1.1812508 2.202674 -1.9572632 -1.1526265 -6.3997803 10.693194 -3.273624 -1.8670657 -4.9821706 2.5604527 -0.2359505 0.39342391 3.0636818 3.9390914 1.8123376 -3.8716552 -2.112244 3.3652492 -11.718902 -12.866422 -3.9406507 4.9215755 4.1767173 -1.8736479 -3.0268219 3.740724 -2.5236712 -4.8464417 -1.4000541 -6.037844 -2.587227 5.7280006 -8.341225 -0.6075797 -1.9181871 5.1920285 13.1624775 7.2103167 1.2372437 0.75858784 -1.8289144 9.183949 -12.394221 8.829947 6.9661803 -5.783535 6.3787756 4.2753644 1.0493827 -13.840542 2.4904108 16.414783 5.1774354 -1.4807715 0.49472016 12.423031 13.586396 -7.9721937 -3.5012386 -3.7904499 9.195284 10.0014515 -15.583356 -2.8637273 -0.43619016 -12.910496 2.4515176 4.717168 -2.6015959 -22.265575 6.097794 -0.55045223 0.51399976 9.164757 5.811614 4.144861 -11.0947 -9.324934 3.6654136 -0.8847919 -8.178339 6.477863 -3.5087554 10.587356 8.731919 -5.0027647 -6.4181175 -0.8948593 7.37713 6.663106 -0.28336632 -2.8192654 -2.552509 7.32298 6.530905 -4.56992 3.612321 3.7297542 -2.097806 -13.719868 -5.6603656 7.0771966 -3.1794968 -7.3318954 2.4046195 0.65808904 2.704708 3.669819 4.7289433 3.7239304 0.4983586 -5.2943716 0.8538565 8.161904 -4.044848 -0.37384582 1.0220913 3.949978 -8.961778 4.8300743 5.8659606 -1.8966838 -1.3165396 0.45115665 -5.6435184 5.3794155 1.1180692 -3.8318036 7.445696 0.1550501 -6.762831 5.090632 1.188418 3.4412777 1.8710467 1.208693 -2.7897255 2.4669218 -4.4042406 -7.1087055 2.526647 -9.145499 -0.26057485 4.0925455 -2.6687741 1.193652 -3.846257 5.892201 7.3863325 2.7837377 -3.7144191 -2.0274825 0.35147473 -3.0543647 -2.3634512 -1.071568 -8.155221 0.10801254 -4.015307 -5.989293 -2.1164653 0.8618006 0.5791532 2.5519872 0.6490372 -1.9819318 2.4902081 2.2992685 7.9277954 1.4843087 2.4725862 -3.0770664 -3.6642392 5.1191053 -8.699819 0.124234214 -4.8710337 -1.8713207 -10.59528 -7.3659463 3.638009 -10.280438 5.1172853 2.7277863 4.441192 3.152081 4.6416693 2.379896 -4.2300754 2.2144763 14.548486 7.5064445 -0.878591 4.1632996 7.795554 3.386248 -0.91393054 -17.059814 -0.8727645 -9.562718 5.3424644 8.725913 -8.468475 1.7146082 -0.011545286 13.554176 4.1522026 3.9980526 1.8068626 10.341871 0.56514734 -0.17709824 -9.225365 4.2261615 -2.759742 3.1275427 4.145722	(S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chroman-4-one is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' and prenyl groups at positions 6 and 8 respectively. It has been isolated from natural product found in Macaranga conifera. It has a role as a plant metabolite. It derives from a (2S)-flavanone.
10947895	0.3067364 5.010274 -2.839089 -2.3085542 3.035731 -7.697827 -9.742558 2.7085505 -3.627413 1.9656082 5.79734 -8.182486 -2.0007844 11.511105 2.8317878 -0.39296138 4.781638 1.3867552 -9.264771 6.978504 -5.4262342 -3.0990078 -6.1712675 -7.2159033 -1.8763022 0.20694926 -1.7400997 10.525962 -0.38234386 -2.560524 3.207648 -1.9946194 3.3355017 4.387504 1.7315232 1.3997523 3.1907847 4.099458 -3.4894786 -4.846945 -6.0217915 3.7711427 4.588604 -2.222638 0.07278311 -5.7170706 7.9960303 -6.2554235 0.9397009 3.4137285 6.471286 -1.5809613 4.9981446 1.3714771 -2.6482253 0.6534455 -4.7799044 -2.8541324 -6.2525306 -0.78530204 1.5436038 -1.8040174 -4.556679 5.338156 0.42072573 -0.92429924 1.05593 -0.50001025 0.50468886 1.6746504 -1.0646096 0.69321054 1.3017493 1.1476165 0.16002786 -2.9244034 -5.4270525 11.674625 8.641386 4.0765524 1.6709265 -4.0377483 1.1407348 1.4641262 0.4330921 -5.0985055 3.62012 -4.3132505 13.818736 -5.132238 -2.8247528 -7.355545 -0.3623431 -1.4150932 -2.8210623 3.5097032 -1.3386059 -0.55687004 -5.324307 0.4871019 -0.30166793 -7.3667426 -8.541755 -3.4523146 6.3269687 5.4419427 -0.31290457 -5.421653 0.23712923 5.524974 -2.80851 -2.6283581 -2.2679489 -1.6980081 10.921969 -7.44439 0.46649486 1.9861548 4.3011136 5.9339194 2.300738 -0.6112699 -4.8872576 1.5337487 8.885465 -10.744144 8.156976 8.866395 -1.4036546 3.1621842 4.0274177 0.5788359 -10.4600315 3.856322 10.43523 6.6604624 2.2349286 -2.4077258 1.8500041 5.382371 -1.4834334 0.5693432 2.1952388 4.57417 8.369383 -5.5820765 -1.9167042 3.550943 -7.88316 2.2449703 5.9730997 -3.925287 -9.958158 1.1150576 -1.4894124 -0.44753876 6.2582684 0.6160741 2.8340194 -7.193838 -5.16659 -1.3085423 -5.7536883 -3.478512 2.7331827 -4.7142367 12.441484 4.173538 -3.8994124 -5.072408 -1.1539519 0.30549794 8.951851 -1.8713312 2.0606773 -3.4519317 2.6954334 2.9465785 -6.0326595 4.0001755 5.301852 2.5827117 -7.8914924 -3.107191 6.290049 -0.53524303 -3.838143 0.8999967 -0.29671133 3.0147123 8.470859 -3.9140625 0.08927922 -1.3589299 -4.461477 -1.929544 3.7169647 -0.96986103 -0.31439614 3.1086829 4.6533403 -6.7821913 1.3036015 2.681107 3.836167 2.3601987 -0.9506934 -2.2319777 3.3850703 4.44467 -0.09121848 3.2556005 1.95717 -1.0338808 6.04752 4.282022 -0.3077521 -0.46108758 -5.9938946 -2.6576421 7.557902 -10.844844 -8.792408 -5.768455 -5.8984046 -2.8981605 3.5062952 -3.426421 1.2303914 -1.5084825 2.260363 5.9593 5.3790245 -1.6522005 -1.1999042 1.770267 -2.7449656 3.7718477 -1.2388818 -2.5166004 -0.54324657 -8.402508 -7.1775126 2.6737874 -1.3150139 -3.6563432 4.5226727 2.1884387 -7.141087 -0.12628679 4.4797316 8.850025 6.684241 1.1774805 -6.643722 1.5076667 4.7127714 -6.9429193 -1.5599542 -7.731865 -4.029144 -3.2036068 -5.1785893 2.7246594 -9.710725 -2.4944575 -4.2775445 0.5429859 1.4852822 5.5355573 1.8343357 -4.3434978 0.24969316 6.575177 14.176551 -6.203415 0.74312925 2.6604 -2.8722932 -1.644713 -11.842759 -6.3595147 -6.8351045 8.34546 3.2167513 -5.335193 0.87396836 -3.515271 6.8614397 0.22334719 0.6504379 0.098254696 11.525866 -3.1582217 3.6069536 -8.533272 0.97290367 -1.82861 0.6041484 7.561214	N-methylparoxetine is a member of the class of benzodioxoles that is paroxetine in which the piperidine hydrogen is substituted by a methyl group. It is a drug impurity of the antidepressant, paroxetine. It has a role as an apoptosis inducer, a serotonin uptake inhibitor and an impurity. It is a member of benzodioxoles, an aromatic ether, a member of piperidines, a tertiary amino compound and a member of monofluorobenzenes. It derives from a paroxetine.
9935516	0.7271756 12.203822 -5.71901 5.292234 1.9333246 -1.7205807 -14.04688 -9.076854 0.45910326 7.1982627 14.78227 -4.4482923 -11.843099 20.078022 -8.636085 3.3763623 22.343962 -11.93588 -17.862152 15.4723015 -19.351683 -8.701397 4.8391924 6.637638 -15.738637 1.3334429 1.9284723 -4.7985177 15.749847 -5.144447 -9.053627 8.787535 7.701603 21.17194 -0.4436499 -3.2211058 19.05841 4.064864 -8.166843 -11.961266 -8.452481 2.9369676 8.683105 -12.225972 -13.212032 -0.454462 0.49314868 -3.7489655 -4.849119 -10.241632 9.78791 7.9056516 4.8671784 -3.0837052 -5.958255 21.14489 4.397757 -5.7112446 -5.607344 -7.691135 25.228926 2.8887868 0.29299238 4.247118 -2.8469942 -1.969277 8.401131 6.2498074 5.6714253 1.7728577 -17.395775 8.849652 -4.2015734 1.5155627 -3.0543187 -12.250776 16.268108 4.687058 14.298103 -4.8990717 16.078722 -7.8859463 -5.916527 3.0103235 10.294905 -14.62458 10.51626 6.007067 16.954565 2.8700066 -8.53554 -21.461464 3.6759243 -4.575879 -2.3098843 9.860132 16.799871 -3.3368175 -13.060166 8.774459 11.209727 -4.409252 7.0530124 -1.2313746 -0.67983216 15.551312 1.345611 10.176893 -7.458354 17.83641 -15.801445 9.978608 14.689183 -6.111856 -1.7235197 -8.232942 -13.838174 -0.8770303 0.42665094 0.42891708 9.919927 -12.441318 -16.785036 -4.3111143 2.2169673 -7.3167357 8.1805725 12.641128 2.67108 13.832694 4.8908553 -5.067668 -21.669212 8.121269 23.130075 13.005458 5.254549 -6.1423635 4.205682 -0.93599397 -0.43314183 14.971692 13.978047 12.206758 10.024254 -19.702728 -17.157688 7.276837 -0.9076132 0.5815519 -5.612152 -12.853176 1.4822994 12.17711 -5.7231145 -3.8257823 16.540888 15.259578 -0.5006033 -4.5465403 7.715775 -7.5870986 -2.9525383 8.556969 -17.28704 -5.4731236 22.987244 -12.417641 -14.935536 -3.6822371 -2.665925 -1.02356 18.396612 1.8198909 15.622058 -18.370342 20.465874 -0.8515594 -5.0919223 11.02815 7.4501276 12.175566 -6.838983 -3.1241157 17.07103 6.795481 -20.19644 8.889732 16.492655 6.1567945 27.526682 9.993711 0.5038536 -23.978544 12.62585 -6.3290124 19.409021 -2.001267 -7.3653955 15.230333 9.616791 11.396744 -1.2354009 2.1061268 1.5727326 4.5418816 -3.2142448 -5.1651335 11.39124 9.121652 -6.928855 14.950783 1.4880928 5.2148085 22.316034 7.6418486 -12.5188 14.630912 -17.512634 4.323885 9.966926 -20.583643 -7.643666 -16.7942 -3.3419116 -12.414346 -1.6894677 5.032771 13.962774 6.049943 11.056894 28.243603 5.4972644 -7.214747 1.274114 11.647195 -8.961289 12.1913595 2.4368324 -14.31769 0.71081203 2.8546045 -10.831454 25.447151 -10.214018 -7.972717 12.754145 11.887312 -16.880978 -10.871984 0.8224918 9.707194 13.66708 3.0256853 -11.848772 11.858537 4.1715794 -4.721511 6.70147 -3.2461994 -12.77668 3.8149645 -6.140922 11.228549 -5.597041 -16.031307 2.6145678 -4.3068886 0.5639818 -13.08869 11.116714 5.2574887 0.97388744 6.4284196 29.408628 -3.1470823 -0.64746654 4.49508 -1.9635452 -8.406713 -11.897831 1.9360675 -13.479498 9.773747 7.0055947 -0.055292934 -17.58003 -6.8214936 -2.5451074 10.891544 12.062858 0.7106361 23.403389 2.7850056 2.4087234 -22.574802 3.5675247 18.066858 13.131879 11.911427	Perfluoro-4-methylquinolizidine is an organofluorine compound that is 4-methylquinolizidine in which all of the hydrogens are replaced by fluorines. It has a role as a blood substitute. It derives from a 4-methylquinolizidine.
92776	0.91184354 1.6424086 -2.791864 -2.7599187 -3.2102673 -2.6171591 -4.497053 1.5418785 -0.8638485 6.1680503 1.5556706 -3.516551 1.7818176 6.4912424 3.4207714 -1.6771253 1.5873835 -1.8877393 -5.6844997 0.30617622 -3.1755733 -4.7934546 -4.329924 -3.0600047 -2.3060005 0.5783737 1.055739 8.692702 -1.3525597 -4.3318815 -0.02796141 -0.9162159 -0.63926375 3.1139598 5.264969 2.3797731 -0.46787897 2.4787004 -2.3390498 -0.31719682 1.3980607 0.68813777 4.4865193 -3.2602377 -2.2695446 -2.1355286 1.5891032 -0.61856204 0.55063415 4.550946 4.907798 -2.6997702 4.9268894 1.8262361 2.3120337 -0.3307504 0.27559927 -1.0964657 -0.5164465 -2.6918347 3.681435 -4.141151 -0.50677526 5.283037 -2.3931231 0.69890726 1.3099453 0.85010004 1.1371267 -1.1880217 1.2311572 3.3623042 -5.590487 -0.7593079 -0.20801452 -0.68278337 -2.0744493 3.0237021 2.370841 1.2268631 -1.9097047 0.6077998 0.90117973 3.5725698 2.0439014 -2.8706524 2.493124 -2.909052 5.6315684 -2.1680684 -1.071273 0.06790023 2.9906685 -0.060869336 -0.28360486 2.134148 0.25311035 1.1950719 -1.5244029 -1.3352218 -0.14797968 -3.0754938 -3.996248 -0.89921075 0.81465733 1.3198438 -1.3726174 -2.264498 0.45508146 1.9551089 -3.1439364 -1.0650009 -4.657929 -1.0807867 1.1042935 -2.1742523 0.45141563 1.6333314 3.197906 4.878274 3.6012769 0.8839047 1.7919037 1.5226951 2.60847 -8.201414 5.760068 3.8163161 -2.3223073 4.2131305 5.8136334 1.1027355 -5.681574 1.3751214 4.1747847 0.20993699 -0.32382402 3.125724 6.175538 4.477611 -3.4105148 -0.8642989 -1.5955753 3.2213645 3.3652697 -8.250684 -1.47733 0.46756586 -5.887335 0.8817102 -1.9614556 -3.8334622 -7.937718 3.3890026 1.9616864 -2.0574965 2.422445 4.5715046 4.3521404 -2.502766 -4.448817 1.2007442 -2.085616 -5.0295143 -0.024211697 -0.36754787 1.1179037 3.61209 -4.411322 -0.22388983 0.6315119 5.0987806 0.20870739 2.1714227 -1.0948797 -2.7097836 2.9993453 5.4628377 -2.4487548 -2.3045 1.4831923 3.0204053 -3.0530674 -1.3185607 3.385868 0.1408111 -4.619722 1.6027696 0.7939058 2.4202971 2.32001 4.347097 0.7019416 -1.8560024 0.59182143 -0.24059135 3.4786139 1.1908332 1.7630627 2.9878726 0.6443539 -2.3047333 2.199474 3.7086892 -0.17913172 0.77604717 2.0241752 -3.6165266 2.3124003 1.2848728 -1.3728501 1.491865 -1.212929 -3.756596 0.71702254 0.638075 0.30714098 0.6381107 1.2802225 -3.2125084 0.88012975 -0.6978898 -2.9493377 0.74208534 -4.474522 -0.77442664 -1.5670333 0.7745764 -0.31099012 2.2562585 1.8488009 2.9004111 1.1878598 -4.476656 2.645472 0.3408528 2.3315816 -1.9559851 -1.3116064 -5.3560276 -2.408545 1.2148541 -0.26875433 -0.52354455 -2.182804 0.6082777 -0.40805337 0.11875951 -3.9816587 -1.2739446 1.3300623 2.1020882 0.5355445 1.7274518 1.3189739 0.43170187 3.3443549 -1.8644996 -0.47177914 -0.24273662 -2.4845266 -1.2038832 -4.357927 -0.047878478 -3.0147994 1.917225 2.1780882 -0.22410366 0.98841256 0.6691146 -1.0977118 -2.055379 -1.7860689 2.6388164 2.1243029 -2.1714642 1.6731732 2.7252667 2.3754783 -1.5877842 -6.3849254 2.1058445 -2.1033502 1.7727344 3.818068 -2.4983044 -2.9966686 0.8652638 3.754418 3.3129547 1.7907486 2.1142454 5.2701936 -1.1791266 -2.4362974 -6.213882 1.9115455 0.4243218 -1.1939212 2.611012	Zingiberene is 2-Methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (S configuration). It is a sesquiterpene found in the dried rhizomes of Indonesian ginger, Zingiber officinale. It is a sesquiterpene and a cyclohexadiene. It is an enantiomer of an ent-zingiberene.
91885989	-2.4873126 8.126271 -4.834141 -5.882542 3.933086 -8.2550955 -10.645324 5.8598003 -2.3572521 2.331649 8.595614 -10.597588 0.5846552 13.781072 3.9965994 -4.419696 4.860737 -1.3484259 -14.371055 7.730005 -8.983939 -4.296343 -2.2764382 -8.44013 -2.4809394 -1.765092 1.9724892 8.5685425 -1.3680372 -5.986082 1.8831925 1.1128545 5.4758067 7.44657 -0.30599377 6.6856537 7.085912 3.956717 0.94821393 -2.846304 -2.3126087 4.892378 1.0201323 -7.888249 -3.6868641 -5.1356606 10.165282 -6.1463428 2.4309332 5.3217773 9.636528 0.94831246 5.9661355 6.5498347 -1.927968 -1.0925956 -1.0528167 -6.016669 -7.29289 -2.924454 1.6631067 0.4355776 0.25768945 1.2645556 -3.880786 1.9738908 1.1155275 1.3255922 -1.1940429 4.615971 1.1897417 0.9549752 -5.433248 0.077136844 -6.1423774 -0.26957372 -5.5910916 8.131094 12.489272 8.868615 2.469848 -5.9329553 0.32162002 2.0275342 -0.6099828 -3.1434839 0.35306266 -1.8874158 12.390521 -4.8760285 -8.067608 -10.208837 0.7781056 0.8895027 1.9451964 3.2524083 3.0656474 -0.84907424 -7.751705 3.2690027 -1.1914986 -7.3998575 -8.109799 -2.5169582 2.2863674 2.7571104 1.1769524 -4.480323 0.0049441457 5.699159 -6.278353 -2.8550851 -5.2914863 -5.1710124 8.074765 -8.455444 4.2116594 5.6497507 2.9563181 8.584403 6.1867237 -5.0443783 -7.9295297 -1.908134 11.253243 -7.820055 14.585089 7.3113685 -2.1559763 4.2520223 8.083943 1.6893606 -14.347226 5.1753893 13.593749 5.1311817 -3.148727 -6.9894958 6.1014433 10.549799 -2.1904674 -1.7965021 -0.31333748 7.0916643 12.181006 -12.819494 -5.371023 5.213291 -11.115383 1.6782023 10.753871 -6.015217 -16.210194 4.083857 -2.4118466 -3.7224045 7.957871 2.9879541 2.8556623 -10.651957 -2.547887 -2.7754033 -9.543717 -3.6943603 6.7748146 -7.8581305 13.964006 5.183347 -4.4378095 -4.705444 -0.99461806 -3.8640208 14.148735 -2.5609784 7.1687717 -7.144806 5.8482103 0.9638232 -5.7947016 1.9233265 10.212947 0.023153827 -3.4315758 -2.454922 8.792151 -0.6300035 -10.028837 4.734184 -0.96711785 1.2216265 14.650967 -4.371187 -1.9484166 -4.8870864 -4.7451 -4.9052634 -0.03668183 -3.632404 0.011775164 -0.48809108 4.9240775 -9.247119 1.9300139 3.4783094 -2.6734424 4.7443247 -1.355269 -3.1413336 11.141463 4.434928 -3.6137726 11.525936 4.619851 7.989041 8.548579 5.530912 -3.007627 5.4238486 -5.4363513 -2.9072697 5.850077 -14.753155 -13.595025 -4.183148 -9.090598 0.6812261 10.337093 -5.334708 4.089618 -4.7055445 0.37750793 14.602047 1.4973543 -7.4132957 -2.33235 3.2351472 -2.1353574 2.9033396 2.881603 0.041788578 3.383365 -7.4602275 -6.157851 1.9570725 0.6143967 -2.2908213 7.5070467 2.14872 -7.5832367 1.7331544 3.3649518 8.850377 11.353751 -1.6665566 -10.5289345 -0.0640858 5.555689 -6.9799104 3.2183287 -9.858975 -2.9519148 -4.1332226 -7.4453588 7.475245 -11.251594 0.207354 -3.3055794 2.9246256 1.0114641 4.87048 5.6831455 -1.9238728 4.5129805 11.276171 16.887064 -8.865384 5.0309925 6.8326397 0.8139521 0.2171123 -11.303608 -6.730631 -5.770108 9.8260565 5.4467964 -3.687152 4.095508 -2.9534788 4.1255074 -3.9351144 4.7788167 1.0752101 11.665456 -5.9801564 1.9213922 -9.965645 0.6845311 4.933701 0.45803 4.7398624	CHZ868 is a memger of the class of benzimidazoles that is benzimidazole that is substituted by methyl groups at positions 1 and 4, by a 2,4-difluoroanilino group at position 2, and by a (2-acetamidopyridin-4-yl)oxy group at position 5. It is a type II JAK2 inhibitor with antineoplastic activity. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of benzimidazoles, a member of acetamides, a member of pyridines, a difluorobenzene, an aromatic ether, a secondary amino compound and an aromatic amine.
68575	3.0693908 5.6157165 -1.8095359 -0.875932 -2.0793993 -7.788127 -8.347895 -1.293941 0.6929498 6.8700447 8.313654 -6.3544207 -0.6470566 11.033985 4.3311224 -0.686452 7.2099924 -0.33917576 -11.327136 7.357788 -6.0639973 -4.637815 -7.1338544 -4.1161985 -5.191454 1.508588 -1.6493821 13.721008 -4.108506 -4.6870694 0.07490599 1.1948943 -0.16155967 6.946412 6.9064116 -0.019156441 -1.7057945 7.3614845 -3.8752065 -2.2639935 -6.0586686 2.040279 9.882054 -0.9081675 -0.7204221 -4.7540636 5.303151 -4.5339556 -4.2369475 5.0022793 5.799145 -2.4790907 5.311834 0.9545195 -0.75118816 7.0531163 -4.002471 5.050664 -2.625362 -0.946885 2.3581598 -4.556196 -4.8528867 9.239384 -2.7740746 -1.2938881 1.3667536 1.23849 2.4483464 -0.8272191 -1.6687808 2.405571 -1.3354703 0.029002158 1.9471878 -5.00411 -5.118581 11.201467 6.6794167 8.054588 0.8946936 -2.7018933 -0.80880314 7.864145 -0.31769225 -7.357219 1.815115 -2.701738 13.224641 -4.377156 3.4985332 -5.267888 -5.753161 2.0487266 -1.5747547 3.8017952 1.0550462 -1.3922563 -5.004934 1.444259 -0.8252548 -6.4367733 -9.192828 1.6410291 5.4963346 4.1214857 -5.624509 -8.994905 -3.8779874 7.718477 -8.956003 0.49031687 4.3596144 -3.3461688 8.7471485 -4.086048 0.39954412 1.0364364 2.6142511 9.125496 3.2357988 1.9043585 -5.4110374 -4.035483 9.944653 -9.609292 9.7656 4.013902 -2.5960984 6.6535435 2.4505548 -0.77433145 -7.6105747 1.5573425 7.630091 3.6285598 5.800343 0.20287555 5.104524 5.4131155 -6.601842 0.96233064 2.9564967 2.1500475 4.1293387 -4.378239 -6.897446 4.358833 -4.00607 1.1647528 0.6959901 -4.7678256 -3.471148 0.23495983 3.1376038 0.88705665 4.006084 2.3799038 3.9139843 -2.4919453 -3.4655418 1.4885868 -6.9341755 -1.2280558 -6.11515 -3.1053512 8.973573 1.6634326 -3.9120355 -3.6405098 -0.23559448 2.4093893 3.6448333 -2.254209 -1.3879161 -2.1866097 2.8437443 5.406128 -4.3342843 2.3534372 -1.3357227 7.1353197 -7.605962 -1.1532013 6.282858 1.360673 -3.145955 0.63246226 1.0006189 2.4912434 9.004674 4.017217 3.947753 -3.1482747 -0.08531512 -0.8812901 7.624317 0.15748073 2.2027178 1.0812821 3.1963577 -3.831714 6.2541494 5.121873 6.2789235 5.1661863 0.6330333 -0.26947588 2.803572 6.0729165 -2.5934787 1.4727218 -3.314985 -4.2029047 5.632285 3.0423317 0.27018777 -2.2379858 -1.2662066 0.8886902 3.7052424 -7.4002633 -5.7168207 -1.2843044 -1.3627048 -6.4430895 0.13523218 0.16929623 1.3476857 3.9097507 0.12802795 4.8985677 5.1285577 -0.7531618 -0.005894482 2.9011292 2.036717 2.3500192 -4.197737 -6.3676653 -2.6542773 -5.108591 -3.765468 2.0360878 -6.4467535 -2.1843045 3.5663471 1.8500257 -3.6852236 -3.4740431 0.9904525 4.168977 2.2676437 3.2177234 -2.913098 4.076598 4.663343 -5.5133986 1.4001355 -1.2228005 -4.384453 0.564979 -3.2681427 -0.2178576 -7.167682 -7.076385 0.27054536 -1.1125139 3.0569682 1.4758861 -0.44370574 -3.9344568 -3.9967782 12.572391 12.249087 -3.4737337 -0.40305603 1.9832457 -1.0534335 -6.8215823 -11.305539 -8.779719 -4.1761065 4.9584756 4.0463834 -7.5757885 -5.19739 -2.341688 10.726332 4.627672 3.7177136 -1.5658497 13.654015 -0.720398 -1.060515 -8.244805 0.7077553 -2.5897434 4.699945 6.0656667	17alpha-ethynylestradiol 3-sulfate is a steroid sulfate that is 17alpha-ethynylestradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has a role as an estrogen and an antineoplastic agent. It is a steroid sulfate and a 17beta-hydroxy steroid. It derives from a 17alpha-ethynylestradiol. It is a conjugate acid of a 17alpha-ethynylestradiol 3-sulfate(1-).
134692077	-0.8628502 21.0164 10.754715 -17.433693 1.307524 -40.885475 -3.2355175 8.380604 6.373457 13.165146 14.024134 -20.478485 -11.58038 0.9880378 4.6968226 -9.997536 7.015246 -5.4828877 -55.06001 19.44082 -20.852571 -35.71361 -20.103016 -31.5749 -18.228655 17.648167 10.248439 25.3654 -8.198252 -22.896698 8.729565 -16.619164 0.67475367 27.381742 38.74571 14.111946 -17.233873 41.46693 -2.0394118 13.125971 -21.430832 -7.3269305 -1.922684 -2.533905 -22.198977 -1.0393152 -5.917692 18.775976 -7.0646906 46.293964 27.075336 2.0196936 27.585686 14.470135 31.886074 -9.941772 0.35267633 19.81951 -5.006064 -11.565836 7.3910937 -31.172176 8.5118685 34.396435 -1.9554777 0.54871124 10.856571 2.6632261 4.317676 -14.825542 0.16191661 5.5285635 -28.65636 15.0504875 -5.565096 -7.6619687 -30.264862 26.548836 3.3439453 9.990215 -30.67963 -16.052036 -7.561826 20.40913 15.446123 -9.46655 19.946976 10.101482 37.51272 -12.833419 2.2713263 9.67353 7.7747846 7.265296 -1.7188016 -3.025545 16.616144 3.9490376 5.0654087 6.7011356 27.325068 5.567115 -31.933187 -5.3449054 0.8715566 12.517014 -4.169284 6.275276 7.3505616 26.964132 -22.0207 14.845118 -11.152841 -6.0789375 27.741343 -18.142265 -12.953707 19.09725 27.303396 30.328194 32.899178 13.063442 -29.846617 -6.466704 22.583578 -56.187225 39.96241 35.368298 -18.103334 25.695679 20.276426 -1.0916895 -32.74353 37.263165 46.961243 -1.7965705 12.432119 -1.9168111 54.45439 21.168098 -23.665335 -0.4157025 7.314824 18.622871 54.63857 -44.498177 -21.07677 46.586742 -34.261997 4.1650834 15.367642 8.25842 -29.81987 14.229919 -5.161623 12.821819 40.099808 35.91563 58.157032 -10.4815645 -48.525898 2.8201444 -26.310585 -14.87067 22.96485 -2.3735583 55.958996 27.797222 -28.871641 12.902711 18.005873 34.39333 12.929278 -4.134308 -11.744973 -0.681707 51.96989 36.266243 -29.483593 -29.326803 -14.736699 5.01856 -26.008577 8.410166 16.279263 4.807333 -0.813697 -10.009588 17.40587 16.017769 18.319403 30.805405 0.21719159 6.255552 3.1565888 14.857102 9.421862 14.254456 14.931719 5.758501 -9.361701 -2.5684643 15.969323 28.664911 11.930968 -15.704291 0.4586824 0.33591413 0.8527271 13.364755 -0.6346286 -5.9466033 -2.1280317 -20.798138 -5.4398785 14.488615 -17.961191 -4.2201633 23.66878 -14.234495 -6.9776945 11.960065 -11.719551 25.287064 -41.20015 -9.665599 -23.983027 9.613983 -7.6937866 25.93212 -0.62320703 8.04985 -7.391224 -7.438842 2.3426104 0.91711706 33.19446 0.47417977 -33.39369 -12.337601 -3.2829413 -5.3684397 6.4090567 -11.164181 21.64452 8.689503 4.3148103 -15.668189 -13.975946 12.489345 18.952045 5.5180316 -9.595861 14.880865 11.056332 4.854788 13.598426 -34.31441 -20.927086 -1.6854277 -6.280507 -21.608606 1.7542641 -10.138239 13.126314 -6.6277194 14.701672 0.4149416 33.547005 -13.017697 -5.2027345 -5.633505 1.3965045 6.5102234 28.6236 41.171043 -10.942392 -15.9811325 23.922731 4.620065 -10.9765005 -2.4641955 -0.27385902 0.5676726 34.55848 -6.946006 -8.763797 -4.062528 32.1782 13.953221 28.015995 -9.386823 43.356697 -7.471821 10.8829365 -41.815525 2.1132586 -6.040529 22.639744 16.924604	Ganglioside GM2 (18:0) methylamide is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been converted into an N-methylcarboxamide. It is a sialotriaosylceramide and a dicarboxylic acid diamide. It derives from a ganglioside GM2 (18:0).
71296223	6.6605134 14.013368 6.019223 -13.743132 3.0249443 -12.59159 -6.2357316 11.687304 -7.974909 7.707821 14.457917 -14.00208 2.5389895 -5.5075297 -2.744757 -8.132009 -0.5125262 11.415814 -20.606113 0.88052255 -11.512706 -7.4081645 -0.40218735 -23.156054 -7.7836223 12.362521 0.73385155 17.462461 -12.19387 -12.333692 1.6831037 -10.325284 -4.8739996 11.455258 16.474749 11.57308 -7.9721107 26.618086 -4.055709 11.656625 -5.915388 -14.637428 -2.9915962 -8.458766 -19.745337 0.80244017 -2.977473 7.312451 -2.7045374 11.974916 16.952969 7.453216 12.2773485 10.338933 11.227891 -14.50056 2.8942306 -2.1403399 -2.5015273 -7.7719374 -2.366932 -21.300545 3.908011 24.761581 9.955899 1.5271482 2.2670772 -4.2378163 10.422278 -3.2771807 -0.056255132 -0.23087284 -11.361846 11.384168 -5.2325687 2.0689938 -6.223212 13.126404 4.2124434 5.039348 -12.904557 -3.8594747 0.6067666 12.207168 3.9027283 -0.8642602 9.603337 9.431566 25.396193 -12.512234 4.321299 10.387984 11.341046 -2.8664856 -1.0783252 -0.5622318 6.850828 -1.4718975 11.865678 12.529575 12.519882 9.192521 -10.9368925 -2.8406537 -18.0396 7.170437 2.9680896 0.89309645 6.7481337 18.487272 -9.444015 6.5762453 -17.292776 -3.2533398 4.662946 1.3933846 -7.0785136 6.62026 12.887329 16.035772 23.782162 6.0964 -14.538109 -1.5472606 9.823472 -30.609173 17.304115 24.002058 1.9934607 15.674268 21.686716 -11.595032 -10.002973 10.600023 17.276594 -4.595811 8.527969 6.2756543 27.922152 2.3773155 -12.81383 0.36499223 -0.7776974 9.624203 24.30413 -30.95657 -7.2917476 24.049116 -17.658175 3.288304 7.282458 1.6369252 -16.479101 4.189414 -8.80725 8.015144 13.098026 23.379421 30.80305 -3.626768 -21.76455 4.499816 -12.594193 -14.417159 15.753946 -0.062098667 15.146181 17.082407 -13.031676 15.038445 10.601706 18.47372 -1.587321 0.8267062 -6.23505 -2.0302103 29.263756 11.395997 -19.87803 -23.781467 1.4506055 3.105653 -10.6507435 2.85153 13.279062 8.486675 -2.52089 2.097029 10.62812 15.60605 4.517852 27.257668 -3.719297 -1.2812525 -1.2495487 2.4813051 5.2046742 12.392488 6.897186 3.3479455 -14.829094 -2.2783835 8.15826 9.410327 5.8455305 -11.785791 1.2389816 0.06455186 1.7048056 4.6530323 -8.254607 -2.38961 8.619248 -16.696888 -1.7938764 -0.9716432 -11.439081 -3.2177215 21.674885 -6.598642 -7.4826016 11.890498 -10.608448 11.120161 -35.62661 2.9415638 -10.894534 2.0981913 -11.945503 12.728248 3.1399758 6.7731423 -9.987035 -11.455934 3.6288745 0.6362519 24.847208 -0.9501753 -11.044643 -0.9401421 -0.5452057 -4.4218597 7.0799756 -7.5602465 9.619124 6.139564 2.7106097 -4.0401793 -5.9958854 15.981835 12.394695 -0.9383377 -1.642765 1.5680939 4.002982 -5.6823907 12.2172575 -16.764906 -12.513754 -6.7007303 4.9536705 -11.517196 0.61160916 -9.265443 13.521068 -1.4022124 1.3675543 -10.784757 15.32102 -8.783316 -8.810647 -5.1386676 3.6739101 2.1473675 6.4989853 25.869423 -7.4990144 -12.888445 14.502513 -5.878917 -7.3974085 -2.1851566 -8.187766 -4.0415387 18.750175 6.805204 3.8712618 -5.6840944 12.82272 9.244326 17.197924 4.2028713 14.246082 -3.6504333 9.291344 -14.585982 6.377406 0.28042394 8.141324 11.703675	1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as (9Z)-octadec-9-enoyl (oleoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
93516	1.9006078 4.509221 1.0796252 -3.2884266 -0.25067025 -1.7264395 -3.3311043 3.1502836 0.45768052 2.9411473 8.751507 -5.8127866 3.6402066 9.186942 2.6091583 -2.267004 3.3920593 -0.92731416 -11.132243 4.643399 -6.329044 -1.0903083 -1.8934226 -5.3258433 -7.2703285 -2.6012049 -0.24014783 9.230613 -4.27929 -3.8519201 2.2055993 1.5368718 0.07496318 6.616117 5.277054 3.4877372 3.2170777 3.709046 0.04681191 -1.6299884 -1.2651733 2.251199 -3.5964136 -5.516095 -3.967344 -2.2987292 7.1929407 -3.115882 0.6714065 2.4580946 7.6353846 -2.077404 2.9182894 2.635542 3.2734027 -0.085708 1.0529513 -3.473967 -4.1884212 -3.3851788 -0.03455457 -5.0380216 3.1878583 8.366394 -0.20884252 -0.7926097 0.962687 0.04783374 1.8543522 1.6936173 -3.5260124 2.4202218 -7.3364763 2.5254977 -1.4383736 3.0842524 -7.3182764 3.327857 3.9233122 4.4878354 -0.1809164 1.4787173 1.451299 3.3021317 -1.7630515 -1.460455 3.778521 0.80052525 8.36373 -3.5948393 -4.1865315 -2.9542358 2.6167095 1.6216402 -0.22040464 3.2332106 5.1166306 2.3075228 2.6423576 1.8473706 0.59707236 0.96569777 0.14512128 0.8769473 -1.7139119 -0.53023803 0.6431093 -2.6767375 -0.3891899 8.705113 -5.253885 -4.9548607 -6.6931834 -3.351183 -0.007020492 1.3425183 0.25488418 1.6996905 2.9285505 2.4447207 4.1253834 -0.9984041 -5.4164896 -1.6181176 4.36748 -8.675334 10.78836 3.9735377 1.982089 6.5810304 5.0911493 -2.3725097 -7.4224043 4.1662216 4.4990425 1.3767059 -0.012586981 1.4736186 6.7928905 5.8172035 -4.306182 -0.5863898 -1.331654 2.415381 7.524581 -9.296323 -2.0187426 5.3254085 -6.321624 2.137793 3.0617888 -1.3494594 -10.144057 2.8171113 -0.6556299 0.5696134 0.023206927 5.2343497 5.756418 -4.9959455 -1.5962896 0.1731359 -7.722818 -2.2933106 0.93697494 -2.75653 8.635716 6.017738 -3.820818 -0.9238508 3.2739894 2.9243002 3.3656847 -0.5392618 0.9712168 -4.6306543 6.773812 2.6106315 -1.85381 -0.24646124 2.741595 -0.045018315 0.28525257 -0.860771 4.543727 -1.2469716 -3.2293031 2.7511563 -1.007139 -0.28525472 5.6820393 2.4217863 -0.281728 -4.129781 2.3988106 -1.3158238 -1.7741973 -3.664573 0.58101773 0.67896134 0.72474 -1.8105627 2.7422369 3.5633004 -1.4299409 3.7017198 -0.5568881 -1.4455847 5.23482 3.8934603 0.043268085 1.3672936 0.9217559 5.0475445 -0.06788385 5.8259406 -1.1942195 7.0443726 3.4607253 1.386563 0.4590654 -8.235625 -3.8830154 -0.7317779 -7.641902 -1.608954 2.6402113 -2.2663386 2.3334231 -2.8264692 2.3575606 8.1942835 -0.8423354 -4.2222724 1.2329059 1.9895849 1.3579073 -0.46750966 1.3045175 -0.7558749 1.9275905 0.29618952 3.0862951 -2.8833156 2.007927 1.4782765 3.051633 -1.1715926 -2.246868 -0.0075747743 0.31770903 3.789691 6.775209 -2.4943233 -3.1268678 1.2325795 -0.63031536 -5.095397 0.25012165 0.4448821 -0.53331083 1.3593075 -5.723982 -0.44962603 0.4942428 -0.024666637 -0.2514062 0.80894053 1.9168087 1.2750305 3.0899284 -2.631694 3.416945 2.2505689 9.592128 -4.2602186 2.6301818 0.45197836 1.9650055 -0.8351828 -2.3776865 -5.192763 -8.600996 3.94633 5.43919 -1.2153358 0.8154798 -3.5714622 1.6465561 -0.65701044 5.089638 2.6596086 6.1622777 -6.175508 1.0737269 -5.8017097 -3.409383 5.572933 -0.8238348 1.1259589	Tebupirimfos is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 2-tert-butylpyrimidin-5-ol.
67249	-2.066693 2.9332476 -1.4983717 -3.9220853 2.1686287 -8.521428 -5.88154 2.2923114 -3.2154098 0.85277706 7.8953185 -8.639436 1.473343 12.352383 8.909622 0.66457546 4.8642936 0.7725327 -11.95298 4.804978 -3.7658167 -6.203903 2.6295564 -6.9884677 3.8060987 -0.06001015 -1.2184361 7.5139923 -2.8790154 -1.744175 -0.7510813 -1.2320325 4.5865 2.9009843 -0.91115993 3.155807 0.71883434 1.8053839 0.934428 -2.396748 -2.7602367 0.9014517 0.056665957 -6.884133 2.5267005 -1.1716629 8.99758 -4.2738233 1.94175 8.494764 6.1512394 1.2528055 2.6868286 3.6858916 -2.4041476 2.7502813 -8.11618 -3.7490869 -2.9959536 -0.6283014 -3.9994116 -3.1972322 -1.8248894 0.9171237 -0.14081961 -1.2399681 0.3853045 1.3247848 -3.2469258 4.6601925 4.6882195 -0.39513594 -0.27563247 1.3085148 -3.2257776 -4.5140257 -6.9147077 10.621532 9.002892 6.6342425 2.3945851 -4.640522 -0.48201442 -0.78507125 0.5238735 -1.7309108 0.4662843 -3.3640466 10.522656 -3.6484718 -0.09606022 -9.4067955 -0.9599404 -0.6290378 2.4496717 1.5855144 1.4729239 1.0293422 -7.242675 1.002963 1.2226019 -7.5697093 -8.672801 -3.117499 6.5410557 0.84144986 -1.1647309 -3.1810904 3.7448497 -3.314739 -5.765851 -2.496431 -2.5358999 -0.7731842 9.458657 -5.4912014 2.76396 -1.6676235 2.2796795 7.817483 4.176042 -0.37458968 -6.1705675 -2.561279 8.945801 -6.494995 3.057778 7.8112807 -4.329723 0.8820603 1.8340908 1.5599326 -8.276905 -2.0697432 10.447208 6.4014325 -2.540229 -6.332423 4.1523714 6.4531107 -3.5514681 -1.6086117 -1.6180906 4.5920105 11.812485 -7.3242617 -0.92915297 -0.05712128 -7.0858154 1.2880907 10.243762 -3.8467693 -14.748227 2.8872669 -4.610752 4.042135 6.0993915 0.82725084 -1.8629854 -8.619399 -1.0503803 0.3265043 -0.66587853 -3.5195594 9.399721 -2.7933521 11.385659 3.5620837 -0.6039935 -5.4526844 -0.32502177 2.5637078 7.59645 -2.3141026 2.6416292 -0.66317946 5.0494475 -0.57189864 -5.0066175 3.2259858 4.9057 -2.774784 -9.816769 -3.9454298 4.4941216 -1.7098899 -6.290111 2.6236818 -1.2271186 2.355732 6.4390745 -0.90147036 0.36892503 0.48387876 -8.601481 -1.4293559 4.750767 -2.3112838 -2.2727175 -2.971853 2.8784435 -10.557252 2.9419963 1.2694803 -0.7609446 -1.2623036 -1.782763 -1.2496006 6.4241323 2.5714793 -1.8566482 7.674155 0.41334754 0.2914639 4.0219674 1.0389161 -1.623953 5.0382137 -0.7221583 -4.786617 1.9698159 -9.334575 -5.614533 -2.8494773 -5.919808 -0.99300075 7.247795 -3.769304 1.3114287 -5.2152324 4.7583523 9.763122 3.490771 -1.504291 -4.8618474 -0.77663517 -3.5900323 2.4309375 0.15850738 -3.0447478 1.3480179 -6.5443497 -5.0229506 0.4999468 2.17788 -1.8782982 2.366827 -1.0171107 -2.6235738 2.4331708 0.046323307 7.3576326 3.162815 2.7556758 -3.829566 -0.45376337 2.9587958 -6.0342336 1.0425346 -6.696182 -0.28269503 -4.824534 -5.2693086 4.4256325 -8.376513 -0.20831296 -1.0032166 0.9019718 0.31493932 6.0059457 3.694922 -3.0825794 -1.4620576 12.462118 9.288449 -2.7536058 4.587032 6.37723 2.8616595 0.20421967 -7.647453 -8.02296 -4.3582144 6.9085164 6.049276 -5.3289614 5.138285 -1.1973602 6.7085934 1.8255378 0.5415101 0.75180936 6.436372 -2.2973945 2.3129325 -4.419017 3.5511765 -3.8513207 2.8969538 2.6659565	Pelargonidin chloride is an anthocyanidin chloride that has pelargonidin as the cationic counterpart. It has a role as a phytoestrogen and a plant metabolite. It contains a pelargonidin.
6999105	-1.3541242 5.324226 -2.583214 -3.7507722 3.3576424 -3.7024355 -8.811631 4.599178 -5.136633 3.8511958 5.7848973 -5.340826 -0.53910106 7.680005 3.302379 -4.0089426 2.7062733 2.0911756 -9.819691 3.4740849 -4.413495 0.91008955 -2.5827029 -6.684953 -0.15696737 0.45830843 -2.0442905 7.427648 -2.995575 -5.9224086 -0.6419887 -1.2852403 0.36073905 3.3670328 1.2336135 3.1604786 3.6434126 6.7096124 -2.476449 -2.8845692 -5.075388 0.0942259 2.6493876 -3.8629682 -6.0783386 -2.330376 7.6466494 -3.8823373 0.20574534 2.6018012 6.2959476 -1.5560604 5.40725 0.92771643 -2.5335503 -2.6748807 -3.6688404 -5.3797817 -6.924669 -1.3790673 -0.68574065 -0.5249076 0.1574175 6.0979233 0.7382503 1.7721617 -3.1595623 -3.8077228 -0.4487105 4.167971 -1.4144108 1.4039135 -3.3767354 2.8379815 -2.3957467 1.1227612 -2.1484447 6.0575604 5.1692824 7.6759143 1.9476962 -2.0195835 2.6971622 1.2209067 -4.8005004 -1.1549373 4.9260206 -1.4285233 8.807856 -2.0180607 -2.6002426 -5.000595 1.5841985 -1.7697532 0.19435781 1.4896536 -2.157344 -0.22181723 -2.848443 1.9140261 -1.1466414 -1.6837091 -4.758692 -1.798432 0.4945261 3.5704668 3.20245 -4.55381 0.26744455 4.0784554 -2.4800198 -3.9116611 -7.4526744 -3.7311616 7.580802 -3.654097 4.003547 2.6881874 0.059933513 6.3567204 3.091138 -0.5611163 -6.6867585 1.7286856 7.2296515 -9.554025 6.3787866 5.3856015 1.8959135 3.0352576 8.165411 -3.2106674 -8.139282 4.188547 6.77483 3.5952752 -0.38081762 -4.0477176 2.205132 3.6234763 -4.5293303 0.5770776 1.1534969 3.3841784 9.136547 -6.1193423 -0.9091302 4.547325 -8.781155 3.0730784 10.513901 -5.5430427 -11.4809065 1.4847723 -3.357862 0.13125399 3.0943542 1.955579 4.774473 -7.2450123 -2.4166884 -0.90214545 -7.5476804 -2.9912717 5.609922 -3.4001203 10.353235 5.477981 -3.1134317 -0.5629052 1.9607992 -0.5979608 6.7754345 -0.5666607 3.9105282 -4.9805565 4.609705 -0.9106772 -8.538703 -2.5249019 7.281339 0.5276546 -3.0428584 -2.6508727 4.1583624 -0.072117314 -6.0592613 5.01964 -1.8619769 1.0576142 7.725902 -1.5838865 -3.1169648 -0.798017 -3.6066325 -2.2323503 0.044068545 -0.08771952 -0.035220973 1.7163914 1.2026452 -8.757464 1.9867048 2.2776554 1.0622749 0.18382986 -0.26795977 -1.1713653 4.950289 2.4418619 -2.7978363 5.838586 4.1761904 0.2992815 4.058479 2.7143526 -2.2581663 5.273056 -1.2199275 -1.8244338 3.262544 -9.547365 -6.179984 -3.3274107 -10.045922 -0.4262799 4.9746437 -3.9388125 1.509798 -1.9250761 1.9682368 7.082807 1.9324155 -1.6890652 -2.5500782 0.56931883 0.15226485 -0.096858725 0.39363596 0.6708298 2.2284887 -5.341332 -2.511658 -1.2792892 -1.2752026 -1.4048008 3.5872228 1.3901148 -4.5773234 3.737739 3.5603197 6.1202536 7.2137017 -0.71250886 -4.910468 -0.41774306 4.1746984 -7.007615 -0.10247848 -7.141504 0.7494151 -1.0365635 -7.3923025 0.3779896 -3.4345791 -1.1474762 -4.1725483 0.33479005 2.2048879 4.7670774 1.98615 -4.743147 3.1762328 7.78068 12.43125 -4.59412 0.8740864 2.9835832 -1.675077 -2.7578297 -6.528468 -9.089104 -7.675921 4.630813 4.1414623 -1.7008129 6.042078 -2.316129 5.471676 -0.15723974 2.0856411 1.9000132 8.073866 -4.4574666 4.0157323 -5.6479797 1.1013983 5.0274215 2.1788595 3.855177	Benzydamine(1+) is an organic cation obtained by protonation of the tertiary amino group of benzydamine. It is the major microspecies at pH 7.3 of benzydamine, which is a locally-acting nonsteroidal anti-inflammatory drug with additional local anaesthetic and analgesic properties. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a benzydamine.
121232674	4.3427057 9.067169 1.9024874 -8.184656 -1.2237704 -8.285697 -5.2866697 4.501764 -9.927227 8.5796385 12.265463 -8.090351 5.7941713 1.1584172 2.4255283 -6.238898 5.51846 5.9795966 -14.949282 4.6800866 -4.730579 -5.6065536 -1.6815145 -13.447832 -6.024042 8.203251 6.035803 14.580179 -7.777214 -8.87806 -2.2923036 -6.4760275 -3.1270213 7.841095 13.139629 9.654325 -0.9506594 11.575381 -0.25019744 8.676388 0.031447962 -8.782553 -0.90772915 -1.4912245 -11.399581 3.05315 -1.0043995 2.0283716 -3.8297327 4.5268626 8.628241 6.548395 7.3560934 7.3081427 3.3974829 -5.9036093 -0.99717504 1.2880906 2.2254305 -6.162425 0.78130746 -9.993271 0.10424657 12.31398 2.9176784 -0.30778518 3.0249093 0.2461476 6.21079 -9.231445 5.848284 0.15830097 -7.654704 3.3154943 -1.7834903 1.7034755 -6.4508166 8.334677 3.7119405 4.3539114 -6.394636 -2.1712363 0.97592515 12.016066 3.097559 -1.9669906 -2.923678 1.0213493 12.182118 -7.6822534 3.2020447 4.963788 8.716401 -0.17486113 -1.628401 0.016459793 0.21540767 -0.4884248 1.2905674 4.083444 4.887024 2.1977212 -7.205118 -2.5835397 -7.443414 6.5346904 -2.466951 0.38067436 5.005957 10.170451 -7.989479 0.75710607 -13.459938 -4.884647 -1.1174514 1.5280383 -7.0128293 7.586295 5.3133645 12.006586 14.845426 0.59061515 1.3795539 0.9047788 8.987234 -20.712578 10.797517 13.99438 -4.8725915 11.277475 12.393233 -7.2580395 -5.188224 3.8007572 9.245009 -6.512022 1.9672163 1.3349686 16.53582 4.2545915 -4.174768 0.65838474 4.429871 7.7545195 11.324775 -18.463644 -5.408102 10.550647 -9.352436 -0.6082207 -0.12987486 -2.4396203 -10.537416 3.9091797 -2.2705913 1.5212922 2.5446513 11.51815 17.60758 -3.5279596 -14.628492 6.7605467 -2.1682591 -7.3423615 10.057472 -0.6744971 5.4791446 11.984619 -5.991446 6.2736297 0.3685943 10.280945 -1.4572982 3.861993 -2.3123112 2.3546293 16.73852 5.8848248 -10.207578 -8.996865 3.893284 1.5461693 -8.539626 0.83603424 9.018225 5.528353 -6.2488465 -1.7172563 4.6819916 8.554761 5.094112 14.430898 1.4796267 -4.0322595 2.018674 6.625787 8.273709 5.531294 7.567189 1.341501 -2.4185734 1.0833852 3.6560292 1.904417 3.0254807 -6.301716 1.6740856 -4.321902 4.27189 -1.6053683 -2.916875 3.296122 7.3078847 -11.19438 5.5244207 -3.5868514 -2.966879 -7.207511 8.375125 -3.794787 -2.9620833 11.850596 -6.7855144 6.1393523 -18.212759 4.6487956 -8.510092 2.2193995 -5.6044617 6.891014 4.69465 2.3674397 -3.0070105 -7.0736036 3.595843 -0.59955347 10.856781 -3.9021153 -8.2893505 -7.443602 -2.1722195 -1.3431603 1.7428541 -4.05632 1.0516177 4.491329 -1.5984441 -2.0948067 -5.517833 11.236856 11.365273 2.0396461 -1.210746 2.36541 2.5439818 -6.007428 12.323648 -3.2229698 -9.345045 -6.312853 5.320413 -8.88093 -3.9322963 -4.1849947 3.7341793 2.9497857 9.411087 -3.2742362 10.443001 -4.816909 -6.8107004 -1.7236319 2.5353086 4.065134 0.59473485 12.708856 -2.4029481 1.1009998 6.654797 -5.913335 -9.380376 6.7611322 -3.9918787 0.9581389 10.23972 6.902683 0.9407194 -2.8442307 10.043395 6.6851664 9.313441 1.396584 6.1856527 -0.91731465 2.900678 -3.7005193 3.5723727 2.659158 5.3411756 3.6262841	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid is an N-acyl-amino acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a lipid hydroperoxide and a N-acyl-gamma-aminobutyric acid. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoate.
72378	0.10245964 4.825568 -2.4650526 0.30403695 -0.9966706 -7.779945 -7.135027 0.63501674 2.5404778 2.8066068 2.6769648 -6.442268 -3.0930834 12.099286 4.0338383 2.2741125 6.0148873 0.6114873 -8.097018 6.9464693 -3.6286967 -4.5429015 -6.9565573 -3.8981886 -2.5635293 1.4343445 -1.7955489 9.555969 0.7292688 -1.1761872 3.4761467 -3.2839494 3.5772414 3.9935498 4.576769 -0.01952333 0.7665324 4.6598983 -2.3212376 -2.859366 -6.5701394 1.5870105 3.629076 -0.53202325 2.793644 -5.1860642 4.865505 -4.6535053 -0.25893092 4.7224555 5.0570674 -4.304996 5.3654623 0.52897924 2.0387743 2.2110107 -5.7379656 1.608606 -3.0734975 -0.7300074 2.1228294 -3.936002 -5.0076084 5.299721 -0.1479676 -2.5523527 1.6485193 3.6119466 -0.79880047 -1.250889 0.25392023 0.30138856 0.44242293 -0.49008313 2.04513 -3.7428012 -6.0611563 11.655064 7.5930815 3.5390928 -1.1118029 -3.515473 1.0368607 3.7098 2.1018586 -5.1282544 3.6945293 -4.6184998 12.035423 -5.564682 -0.31631923 -2.9454277 -2.330709 -1.6371446 -4.244263 1.7405574 -0.7461808 1.2702144 -3.6506302 -1.8004088 2.2487588 -7.135499 -9.019264 -1.8478494 7.1883016 2.5856006 -0.94003433 -3.1540694 0.25173384 3.2510726 -2.8143318 0.99029636 1.8971452 -0.36803973 10.345518 -6.290389 -2.335539 1.4376411 6.935733 5.336296 3.3108997 0.813846 -3.9665265 0.42774343 7.254204 -9.936507 8.018447 7.358883 -4.6779656 4.621669 1.5929482 2.6327186 -8.643606 2.341461 12.017234 5.8006067 3.2854164 -1.1092081 3.8688314 6.892721 -2.3773139 0.04078993 2.2179224 3.497598 5.125611 -2.3853612 -2.9933987 2.6709194 -6.5438685 0.93908894 3.5054424 -2.09886 -8.24936 1.0014327 -0.65033305 1.2570014 7.671524 0.2701028 3.3830903 -3.8099353 -7.0725145 0.17856345 -4.0915174 -2.3830376 0.61672235 -3.6170216 9.6714 2.7035878 -3.7114103 -4.231969 -0.9222186 2.3080177 5.7021127 -1.3444833 -0.52074313 0.1180458 0.30327946 5.6488233 -2.2249904 5.182107 0.039745994 1.7825176 -7.48278 -3.0791678 3.4650643 -2.8880565 -1.6752001 0.02194842 1.0277181 2.784083 5.7059956 -1.5193346 1.2232765 1.6538076 -3.1363807 1.5625477 3.738211 -1.379696 0.62532437 2.7313654 5.7556953 -3.7199132 2.720172 3.3387976 4.3063045 1.860901 0.44793835 -2.7533755 1.4391557 4.302986 2.1163676 1.4646068 0.031539932 -2.9174447 1.8987464 3.6291373 1.0885239 -1.5465442 -4.0148573 -2.6357381 5.2636175 -7.659377 -3.7668757 -2.2232394 -2.3856208 -6.447569 -0.18922167 -2.7885365 1.647278 -2.0719712 3.6931596 1.988776 6.3617787 -0.03771946 0.6166892 2.341875 -0.100525826 3.1917727 -3.1299253 -3.162056 -2.965261 -9.452813 -7.9380136 2.0114832 0.18489957 -2.0159075 2.8431191 1.6534696 -4.823228 -3.7232504 4.567861 6.726296 3.4473584 3.4062676 -1.8764799 1.7897884 4.4100313 -6.23254 -1.6868008 -3.4431353 -3.7843685 -3.5949352 -2.6545856 1.3653517 -9.130627 -2.9685004 -1.6174637 0.42748266 2.3353496 3.8900695 0.4278658 -2.919142 -0.9625973 7.138781 9.373202 -3.215895 0.6493304 1.246804 -3.1458747 -2.288984 -10.470794 -3.1656294 -4.0172887 4.7543073 4.348132 -7.3268437 -2.9182796 -1.7610859 5.62008 1.3777896 -0.6691947 -1.8105558 9.755185 -1.301033 2.3716674 -7.867891 1.5846391 -4.759368 1.6589869 5.70957	Lycorine is an indolizidine alkaloid that is 3,12-didehydrogalanthan substituted by hydroxy groups at positions and 2 and a methylenedioxy group across positions 9 and 10. Isolated from Crinum asiaticum, it has been shown to exhibit antimalarial activity. It has a role as a protein synthesis inhibitor, an antimalarial, a plant metabolite and an anticoronaviral agent. It derives from a hydride of a galanthan.
16742799	1.7899699 3.0180771 -0.85559654 -2.6763217 -5.4145517 -3.3296814 -1.123889 -2.1129498 2.3342428 5.0554566 5.603569 -4.954944 -2.0076418 7.164905 2.0182915 0.19878443 7.381289 -3.2766428 -9.429428 3.395358 -3.3029003 -8.279937 -6.0938544 1.6784965 -6.5950913 0.6643013 -0.5027678 8.75229 0.5429705 -5.7449675 2.036728 -0.55938953 -2.358881 5.1130977 9.3127775 -0.21378337 -2.255763 4.7479534 -4.1734514 -0.56594926 -4.9365416 2.7485511 6.740546 -4.1695485 -1.053949 -0.3472277 0.89562535 0.047979876 -1.132267 4.4257927 3.626109 -4.927763 1.7555723 -1.6136113 1.7794839 7.6468782 -2.3762648 6.547207 -1.7002726 -0.733624 4.916517 -5.225909 -1.2648907 11.761814 -3.9272776 -2.6939027 2.7531796 4.1516604 -0.6512412 -2.8979123 -5.5498238 2.028594 -6.60705 -0.7008332 4.0262513 -1.4241495 -0.7180585 7.2800536 2.2428875 4.7077885 -2.0301106 -0.060447186 -1.3584 6.592991 0.61838716 -5.7037687 3.7006025 -2.837724 8.894442 -3.8338513 2.6833782 -0.7194771 -3.6558347 0.29806578 -1.8475246 6.0644555 -0.8760644 3.5387392 -3.3261497 -0.8521062 2.5138142 -7.257454 -5.4955616 1.7502284 5.9977264 2.5567074 -3.179606 -4.6947827 -5.116198 5.8059278 -4.7959175 2.3381298 2.9924006 -2.2398891 7.5772395 -3.3389187 0.85937405 -0.44150063 1.8074946 5.920693 0.038920037 3.4775488 -3.7327728 0.7787221 4.197026 -8.261861 5.8245664 2.7631242 -2.7437124 5.1224585 0.8735141 0.493845 -9.172889 1.6227826 7.4874954 3.2644725 3.2813373 1.9335518 8.554688 4.9086213 -4.5787835 0.07827549 -1.8683668 0.358773 0.06189522 -5.2422056 -6.7444415 3.2873805 -3.0603628 -0.8896961 -3.2330415 -0.2895956 -7.3636694 3.196269 2.2230933 0.01745218 4.1157255 3.0257814 4.046538 -4.238773 -2.6286316 0.5459423 -4.086299 -2.675585 -7.0370507 -0.67863446 10.327989 2.5130563 -5.4104733 -2.0900934 0.8602816 6.0566144 0.32710245 -0.030513167 -3.4691505 -1.6333148 0.71259236 5.133618 -2.881809 0.5540321 -5.2749667 1.644586 -7.2381477 0.9647819 3.6075912 -0.8933691 -3.7046623 2.5838683 0.14634079 0.79804385 5.2394166 4.889385 1.8004175 -4.6471505 5.1651525 0.057360366 6.6237354 -1.0857794 2.0423172 3.3595276 3.7441907 2.4588242 3.6450744 6.274863 4.105754 2.5473757 3.976949 -0.23448028 2.3849053 4.5824924 1.2554456 -2.2718654 -4.712696 -5.6991296 1.8162436 1.1181996 1.5708069 0.9610743 0.8883524 3.4268346 2.4335408 -4.5438743 -1.2515594 0.5176662 -0.7975749 -5.32514 -3.2636318 1.0184484 1.5782163 4.295933 1.2500969 -0.028388709 1.7026993 -0.49465373 0.5702392 1.3132371 0.9251759 -0.040976286 -3.4366145 -7.1221857 -3.4075673 0.6972941 -3.0634239 1.9895217 -2.8099082 -1.6692939 -3.0665102 2.9944882 -2.0264194 -4.6728883 1.8757637 -0.22905423 -1.4208666 4.0722017 0.66396827 4.486465 1.3344958 -1.7167346 2.4765368 3.4505687 -6.343678 0.92256176 -3.4659247 0.48652527 -2.2192736 -2.2003748 2.5650563 -1.2506895 3.2243896 -2.8995557 1.3243854 -3.2254982 -4.2082624 6.03423 5.2745404 -0.7370532 -0.4572873 2.3183563 -1.7842512 -4.562751 -7.246788 -3.0175931 -1.7247106 2.7098284 0.79230654 -4.8931584 -8.689069 0.082293384 7.2865825 4.451948 2.2073429 -3.1387324 10.701201 -0.38605148 -4.502613 -9.304773 0.16833663 -1.449167 3.5716524 3.6642334	Alismorientol A is a guaiane sesquiterpenoid that is 1,5-cis-guaiane substituted by hydroxy groups at positions 4, 6, 7 and 10. It is isolated from the rhizomes of Alisma orientale and exhibits antihepatitis B activity. It has a role as a metabolite and an anti-HBV agent. It is a guaiane sesquiterpenoid, a tertiary alcohol, a secondary alcohol and a carbobicyclic compound.
100714	-0.7642477 2.070512 -1.3033031 -1.3052542 -1.4761554 -3.5886538 0.5632159 1.4449552 -0.8168108 0.14611056 0.9602912 -3.0465958 0.071169406 -0.6836389 -0.99772686 -0.7539201 -0.19105977 -0.4819329 -4.125183 2.247771 -1.8985064 -2.92904 -0.83408123 -2.4200575 -0.9950301 0.32898122 0.26292884 0.26429987 -1.054534 -2.4542835 -0.45029372 -0.8083816 1.4600908 2.8936586 0.9882687 2.1014721 -0.97021884 1.901214 0.6728535 3.3238895 -2.0213642 1.2691746 -0.27008533 -0.40949184 -2.923725 0.89600945 -0.17227033 0.97582287 -1.5401753 1.6340225 1.7745869 1.0675151 -0.49708843 1.5572224 1.5973707 1.0290364 0.17562535 0.60401136 0.11853633 -1.4650402 -0.2952928 -1.9701825 1.85835 2.7316542 -3.0856142 2.016762 2.2118628 1.18419 -0.04332436 0.9671521 1.803704 2.1120496 -2.092296 -0.68916416 -1.2458764 -1.2281764 -1.4340565 0.2459692 -0.008922547 2.4067419 -2.2517185 -2.0127528 -0.4379918 2.0852292 1.3665829 -2.4261842 -1.8093569 1.8377311 1.2875686 0.67213786 -0.73651993 -0.5931181 -0.6440068 2.3659403 -0.62373865 1.3429244 0.6277199 -1.0674403 -2.088913 -0.41831332 1.4402711 -0.119817 -1.5378426 -1.7109863 -0.3663497 -1.0670233 -1.6026601 0.58480966 -0.95841765 0.080192626 -0.31919062 -1.6946974 -1.4599053 -0.08196451 0.27093014 -0.7925445 1.2059593 1.6663065 0.96182936 1.9135914 -0.24098946 0.09680571 -2.2680774 -1.0082524 -0.1001017 -0.5725563 3.1037037 2.9544873 -1.2527438 -0.6345074 2.0746899 1.2340544 -2.2413015 1.532654 2.982408 0.3844948 -0.6319752 0.2236455 5.199794 -0.2634601 -0.2650436 -0.031246454 0.10189207 1.6467553 4.3091564 -3.3634784 -2.0746489 2.068339 -0.86484534 0.84404886 0.74281806 -1.0626528 -2.4516964 0.67639387 0.76153237 1.3675687 3.6607924 1.2230006 1.7039008 -0.5369151 -2.4624019 0.21156198 -0.49662322 -1.3715402 -0.40937328 -3.0338838 4.798712 1.5811418 -1.3845327 -0.3778243 -0.49506748 1.3146615 1.775337 0.4021339 -0.101851605 -0.5273546 4.768058 2.5331228 -2.3069017 -2.748129 1.7853373 -2.0783565 -3.6233833 0.5983152 2.2724059 1.6285622 -1.4071091 -0.54623127 1.7419559 0.70309114 3.161694 1.8778117 2.3351674 -1.7574612 -0.94892585 0.5996946 1.6793823 0.9014822 0.313839 -1.5126538 -3.0637085 -0.033631176 0.45936882 1.3882904 -0.660769 -0.471785 1.795106 0.16045347 1.9651494 1.5578307 0.93603545 0.45522714 -0.17437732 0.13303983 2.6489778 0.19268523 -2.4535015 -0.6278886 2.8460212 0.01132746 -0.79723406 1.3051307 -2.4592285 2.1799002 -3.6993976 0.17239353 -2.12657 1.6642659 -1.9353005 1.2930404 0.25679293 2.256071 -2.3684015 -0.47253168 -0.024783127 0.57877517 1.2536687 -0.36240634 -1.1234555 -0.7697306 -0.086060196 0.5092092 -0.5446168 0.75619924 0.15210599 -2.677099 -0.4792478 -0.58209014 -1.6818229 -0.25247544 2.8080318 1.1280489 -1.4965653 1.4582334 -1.0439082 0.41016933 1.6887639 -1.6746446 0.6336869 0.43247855 -0.2734455 -2.3357692 -0.06088607 -0.3306993 -0.050757892 -0.052780703 2.519694 0.03263475 1.3498374 -1.6477838 -0.7638347 0.56612945 1.2533454 2.2006602 2.246346 0.07452933 -0.81223446 -1.0857767 -1.109989 -0.9491157 -2.2327304 -0.96726406 0.9728061 0.09211199 2.1216946 -1.5605454 0.864723 0.33462 1.187818 -0.12333819 3.9712327 -2.6660278 1.9894948 -1.8907044 -1.1834664 -2.342126 -0.11375868 -0.38476208 2.3547835 1.2261162	Aminomalonic acid is an amino dicarboxylic acid that is malonic acid in which one of the methylene hydrogens has been replaced by an amino group. It has a role as a human metabolite and a Daphnia magna metabolite. It derives from a malonic acid. It is a conjugate acid of an aminomalonate(1-).
6452491	1.7184597 4.0477867 -4.0882673 -5.202156 -5.0829344 -3.495447 -4.752726 2.8918166 0.19886251 4.0568 9.407652 -6.972535 2.2346275 12.13828 5.4171367 -3.8945 12.323893 -0.86136353 -16.590172 0.27579433 -1.7931144 -10.748254 -2.0925686 -6.060395 -4.594649 -0.8031709 2.8119996 16.869715 -3.5223415 -4.5846777 -1.0598944 -1.3122276 5.1166835 5.7301764 9.609655 6.9021134 0.9473816 3.6370118 -0.54190826 -1.9556015 0.6674172 -2.2996519 1.933751 -10.19244 -3.1530485 0.92143834 4.8669477 -3.6058607 2.0505812 6.968491 5.7095013 -3.7184536 9.539062 7.484991 3.7242596 4.9914384 -7.740049 -1.7412821 -3.6791933 -3.3573544 4.20179 -5.4022565 -0.7766412 10.393944 -4.8767843 0.14479154 4.048762 5.0890403 2.8387525 -0.8415706 3.337534 1.9598901 -8.673488 -0.68045145 -1.1495808 -2.838997 -6.2414308 8.73795 9.265572 4.591026 -3.9229882 -3.504839 -1.5192945 3.8764417 0.86477035 -2.729652 -0.008232057 -3.8334796 9.772434 -3.2603602 -0.7352392 -0.65058845 4.432912 0.54388165 -0.70328933 3.963607 3.2276325 3.081985 -2.9363608 -2.2692838 5.236113 -9.430931 -10.9169655 -4.54509 2.620167 4.6512046 -2.1810212 -2.3029337 2.9960604 -0.068947464 -5.539751 1.8920132 -4.4252157 -3.4264216 2.4979866 -6.6490836 -1.7154431 1.011852 4.81082 11.983109 7.3094378 0.40615585 0.61146057 -0.87060976 6.378742 -13.717832 10.169526 3.5394835 -5.562881 6.394414 4.052301 0.010442285 -11.697366 5.247193 12.953428 2.1496458 0.48221254 0.47773454 12.919951 10.924089 -5.7423744 -2.6779463 -3.6135604 6.2988734 6.5769014 -15.261621 -5.188782 4.4309626 -11.20504 -1.2286028 0.61132556 -1.7213362 -17.07072 4.0854993 2.1910946 -1.1105018 8.346586 6.8868933 7.522767 -7.572692 -10.649905 4.2527275 -2.5061958 -7.265037 2.562894 -1.9419681 10.153674 9.586269 -6.1578336 -3.039249 0.4605446 7.7177896 3.6528878 -0.2414569 -4.347068 -2.576642 6.159943 5.682408 -3.0198057 -0.51549816 1.11573 -0.61490554 -9.480237 -3.2236485 6.1661887 -1.3013164 -7.773561 2.0572088 2.2815795 2.3666592 5.4349174 7.679072 2.5247257 -1.7857171 0.19043016 1.0689406 5.2949114 -4.470889 1.4234483 2.3069246 1.9447689 -2.9931946 4.687385 6.3544183 -1.1254995 -0.20274961 2.6660492 -3.2806864 5.873982 1.8515813 -4.01862 6.191158 -0.17476884 -6.9883027 3.654807 -2.585524 3.0094578 0.019007046 3.0794928 -2.028402 1.376286 -1.2237569 -7.062564 3.8138962 -7.5425153 0.039028578 1.3956075 -3.0892248 2.085625 -0.68070847 3.9371593 4.182055 1.3272905 -2.6305478 1.0383377 0.36503494 2.4864538 -3.0820832 -3.6221454 -5.88102 -1.8942871 -2.0845847 -3.6650212 -1.1565825 -0.9530375 1.3666567 1.4570649 2.4680486 -3.9698186 1.9184494 1.3268999 2.4897456 0.84430283 0.8010893 -0.3593641 -1.959016 6.5712056 -6.5640397 0.41174492 -3.4221652 -2.6817298 -7.551543 -4.40882 2.0241425 -5.4170327 2.9945278 3.4757335 2.71706 3.740695 1.399856 0.8713614 -3.142599 3.4401379 8.225625 6.2249284 1.2246077 2.517317 6.0862145 1.3366956 -1.1344614 -13.892529 1.6757404 -6.545199 3.5036793 5.0230293 -5.0974803 -3.134976 -0.38294688 9.877547 4.136513 5.2725573 1.2696245 10.302086 0.40626812 -0.5779158 -7.9975863 3.5476377 2.024396 2.408883 1.9631597	Ascofuranol is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a {(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyltetrahydrofuran-2-yl]-3-methylocta-2,6-dien-1-yl} group at position 3, chlorine at position 5, and a methyl group at position 6. A meroterpenoid produced by various filamentous fungi, including Acremonium egyptiacum. It is a dihydroxybenzaldehyde, a member of resorcinols, a member of monochlorobenzenes, an olefinic compound, a monohydroxytetrahydrofuran, a meroterpenoid and a sesquiterpenoid. It is a conjugate acid of an ascofuranol(1-).
6436907	9.292395 10.548759 -1.1666377 -9.578403 -5.7806 -10.4657 -11.299503 1.0714457 -6.7793336 14.815148 15.294758 -13.421615 2.4550583 11.121086 2.702865 -2.2447605 10.778076 1.8797679 -16.667192 7.569423 -10.801151 -8.988144 -8.820626 -10.73355 -14.20921 7.864844 2.4205577 26.902205 -6.326593 -11.030944 2.541274 -2.7843316 -6.6693277 10.044453 22.56037 5.8967247 -4.5474906 13.650252 -8.448914 6.5713563 -3.4845922 -6.837083 9.93363 -2.0984385 -10.303867 -3.6549208 3.165257 0.3926521 -3.435642 11.353179 13.367722 0.19177604 12.440648 3.1499355 5.8063674 -0.37451407 1.4700743 6.0453773 -1.5814314 -3.8700287 4.9094405 -18.052368 -3.2322838 23.080572 -0.116247 -0.484928 4.1439843 3.400642 7.258667 -10.889496 -3.0311718 1.9366691 -9.9999075 1.3346692 2.7449093 -3.4258785 -5.4106197 17.110619 7.286951 7.412898 -7.8289948 0.8130524 1.3492954 17.175255 5.6546636 -8.65182 5.0765414 -4.241263 24.971958 -13.646237 5.4922094 1.8360239 4.5118217 -0.29834077 -4.082626 5.41364 -2.611505 2.715998 -1.5118911 4.367938 4.158514 -7.286202 -13.070653 0.4496294 -3.7008817 9.941555 -8.65259 -7.8123636 -2.4645596 15.776073 -13.415984 3.6120765 -6.4777293 -3.3561888 4.3278055 -3.6370895 -5.933976 6.5703197 11.552428 16.493425 16.331606 5.118446 -1.8013399 -0.95060915 14.390305 -28.842733 18.848581 17.33325 -7.7664905 16.768663 17.21621 -7.0219817 -13.493961 4.76444 13.833359 -1.7915623 8.693265 6.0216265 19.392776 9.094518 -11.441025 1.6730043 2.272582 9.229109 8.745358 -21.248753 -9.001013 13.779661 -13.124005 0.19030975 -4.5012536 -5.7724957 -15.069927 5.674027 2.0812702 -1.42473 5.6108007 13.716195 19.806122 -5.2335143 -16.669403 6.591287 -9.34678 -11.133468 -3.4827437 -0.7292691 9.573372 11.554887 -8.174666 3.3216567 0.05531246 11.941223 -1.2646763 6.304598 -3.7208366 -3.1943636 10.61191 13.359223 -12.8531475 -7.517355 -0.5968831 10.504711 -9.680262 -0.2858774 13.124534 3.5308926 -4.933024 0.17586 7.8699293 12.9205675 8.232163 18.486198 4.6480217 -8.10517 4.6872125 4.447201 10.996881 6.39473 8.283319 7.1568904 2.1097565 0.8703715 10.112931 9.01844 7.8591228 0.40756267 4.497678 -3.6537437 3.82757 4.396712 -4.0094347 -2.5019085 -0.32590654 -15.424577 2.894712 0.9616898 0.54217446 -9.200017 4.9775715 -3.343201 1.4495586 2.0568442 -10.431967 3.8319774 -16.067284 -2.739588 -11.144463 0.6993862 -6.294409 13.559531 3.971402 0.6652308 2.5128305 -8.138233 6.7992663 4.0652847 14.701462 -1.1183269 -6.062049 -11.642219 -9.418853 -2.3079102 0.49969873 -0.46750805 -4.6082807 4.853798 -1.9541056 4.2809978 -6.9358935 4.440586 10.267738 2.2664967 -3.2587893 4.209152 3.104379 2.7763925 13.700686 -7.0585656 -6.7485614 -1.1328758 -2.230296 -1.5832198 -8.58457 -3.8568687 -1.4026845 -1.6048266 5.7048087 -7.36771 13.031788 -3.6481118 -6.9837065 -6.5595183 -5.035213 9.254012 7.040797 8.187906 -2.1692362 -1.4214076 6.848106 -12.4875965 -17.203962 1.2676883 -3.516181 3.265651 9.228929 -0.74524236 -10.280279 -5.9609947 15.792227 11.135234 8.492217 2.3695312 17.455742 -2.7763016 -0.8330804 -14.946793 3.919019 -2.4761443 1.8320413 7.186733	Cholesteryl linolenate is a cholesterol ester obtained by the formal condensation of cholesterol with (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid. It has a role as a mouse metabolite. It derives from an alpha-linolenic acid.
69442	4.5771255 9.062138 -0.10746741 -3.677684 -0.43635184 -6.7784057 -5.31351 5.093102 1.7735707 2.2757406 9.828305 -6.8606253 1.2995276 5.930222 1.9464717 -1.9843379 -0.706429 -1.006566 -6.371507 3.7042809 -5.990657 -7.2882385 -0.6169777 -4.4850664 -5.4030724 -0.42783943 -0.55500245 4.644458 -3.0533345 -3.8437583 -3.5974102 -3.017437 2.8740907 3.3621607 0.95963883 7.7670264 -1.0817704 6.4034634 0.88592273 3.2015426 -2.5194466 -4.134113 -0.2875555 -2.6309273 0.5932813 3.6207116 7.7171183 -3.7044005 -3.0288258 -0.09727137 7.638055 -3.1866777 2.8891768 6.825728 2.6546237 -2.1818776 2.249814 -2.0833576 -5.850033 1.254037 3.3851185 -0.2826851 -0.18265828 -1.8091463 1.2046263 2.9531832 3.9781857 6.168613 -0.44716403 -0.3579147 2.3071413 -5.0484166 0.56072897 0.5049435 -2.5484061 -6.0662093 -0.46179646 3.703768 12.118144 0.0511508 -0.7008321 -8.253629 -2.37676 0.73449844 2.8424537 -5.0181217 -1.9522238 1.5568242 2.4959455 2.4277034 -2.0686746 0.24795304 0.1689288 0.81415 -3.1852124 3.4481595 5.958204 -3.058219 -2.415371 1.5900354 -1.3141809 -1.1284065 -2.7871027 -1.4025234 -4.802678 -1.1554103 1.3857954 -5.643847 6.708112 -1.9543461 -8.663818 0.39939412 -0.55016196 0.16824019 1.0387542 -2.2112112 -6.33107 -2.11676 1.3982961 4.8400435 6.346369 -0.42997086 -5.340926 -10.135393 6.642093 -3.4587991 5.7337217 2.766523 -2.2975132 1.7019378 -2.7006214 -6.4721885 -5.9508224 2.1567335 0.8683766 3.9041495 2.7164478 -8.086545 6.9733434 3.7516751 3.4463437 -2.028992 -4.1101475 4.6934843 7.938769 -2.2580948 -0.057503954 9.660385 -1.0235094 -0.8175293 3.0949473 -2.766088 -6.5751534 -3.9813833 1.8916136 0.8376352 4.1960554 1.5926582 -1.7014405 0.49383426 -4.4205403 1.3305697 -5.6728826 -0.032270305 2.6503625 -2.7910361 4.7791953 6.5751276 -7.039077 -6.219951 3.7442226 3.4236004 5.116725 -5.920275 5.2616334 -1.5533369 10.982324 5.2640553 -2.6405864 2.7457411 1.675441 0.032455266 -5.7332544 -2.9518785 -1.6974359 2.002512 -7.240647 5.243665 1.6726751 -0.041903958 5.400265 5.9159775 -2.38457 -2.9397435 -10.370445 -1.7500714 0.9905932 -3.378688 -2.012543 -1.6458594 -6.3412857 -5.163486 4.639247 3.8596709 -1.5929465 -0.8662478 2.1409028 -2.6812344 4.6971745 6.1270437 -4.3771477 6.3515472 -0.7577919 4.9548616 1.5677601 -4.694681 0.56763405 0.7343802 -1.3760543 -0.9352977 0.7340935 -3.3782098 -4.97462 -3.0228567 -1.5314621 -3.8481011 14.701668 -8.263863 3.5414636 -7.9869742 1.1993661 9.644334 2.8038933 -0.18612963 2.8525994 0.9166361 -5.02448 2.739135 4.2792783 2.179041 4.0945244 -5.399227 -4.5418158 1.4311112 1.7911148 -1.0974432 8.207784 2.1607854 -5.5297413 3.408715 -1.2978755 7.253102 8.284439 -4.506684 -7.8095837 -4.845742 6.0012646 -5.575321 2.0307918 -9.4003935 4.240421 -3.3286457 1.0117518 3.606764 -4.960311 -0.30147564 -0.044365764 2.6003718 3.2287035 4.549565 3.3956623 2.126049 8.013752 8.819441 9.679514 -5.1994257 8.039225 1.4684863 3.3440464 -1.7884736 -8.239117 -3.7509341 -5.766144 2.8520122 5.6011333 -2.8754735 1.1526581 0.2656935 1.6014411 -1.1241975 8.4631405 3.9240823 3.1045744 -6.18173 7.103744 -0.8946699 -0.4599681 0.11256939 2.0632048 1.2741158	2,4,6-trinitroxylene is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene and a m-xylene.
52921672	2.2878687 3.700129 0.88575166 -2.3965588 4.149832 -4.8961205 0.41289353 3.3961926 -0.8870317 2.659306 4.523923 -4.627862 0.40314367 3.9513252 0.06905642 -4.047841 -0.7480688 1.1640481 -9.554171 2.944074 -3.6970403 -6.3469777 -3.722697 -4.8092556 -5.122345 4.669472 -0.30336556 7.2706857 -2.8855684 -5.9189615 -1.8533036 -3.4628751 0.09777568 3.746838 5.833599 3.982626 -0.88393825 10.863249 -0.8149424 3.2532854 -3.2233803 -2.3066251 -2.1701908 -2.1332784 -8.224566 2.068469 2.862219 -1.3046638 0.22823916 0.42755648 6.45148 -1.7154391 5.172641 1.4396932 5.7614527 -4.1634264 0.67949206 -1.4785266 -2.39805 -4.259974 0.78539306 -5.319244 3.3991036 6.1010537 0.5306937 1.7145158 0.7736313 -2.1434517 3.569731 -2.454948 0.64645004 2.4636986 -5.149414 3.3709228 -0.256638 1.9940897 -5.7882276 2.7982247 0.32939163 3.162093 -2.6708171 -2.2874892 -1.0805107 1.538206 -0.572629 -0.6646587 3.5054398 3.425124 6.3136253 -1.1267529 -2.9377065 2.8715942 4.3987827 -0.9981794 -3.2029338 1.4001328 4.9292436 -1.1659595 3.341594 3.223103 4.380619 2.7922938 -1.9865166 -1.2894444 -7.241893 1.1955893 1.001947 -3.8897429 4.3632584 8.183562 -6.0991488 0.648488 -6.9281216 -0.18943556 5.275827 3.682814 0.29159117 0.86459696 2.20334 4.315536 7.938044 0.08615833 -7.3476453 0.6843382 1.2355195 -13.15844 8.794427 8.152994 -0.2067019 6.1296964 5.894891 -4.1915126 -4.5071087 3.145563 5.300947 1.940392 4.586153 0.68854564 10.928939 1.8812299 -3.314062 2.107581 0.21727787 3.8012123 9.455866 -8.193566 -0.43908423 9.081895 -5.933976 1.5805246 4.34875 0.35708252 -9.162326 0.27195835 -3.8255699 4.5986094 4.146738 7.376542 9.812038 -1.381488 -5.94098 4.0476604 -6.283627 -4.1342363 5.912644 -3.3670592 4.543493 6.4641013 -3.1986485 4.4112897 6.0575004 7.751956 2.405309 1.3323199 -0.4639607 -1.4073241 12.285538 3.216913 -3.292455 -6.2639995 1.5326082 1.132194 -3.9206986 -4.060931 5.169385 1.820696 -3.6353805 1.7264186 0.56982005 3.3126934 6.8330092 9.3229475 -0.29121077 -1.9299079 -1.5905253 1.2139118 0.5947946 3.4481416 0.36049366 0.0811099 -6.406345 -1.7189837 3.0304403 2.9054782 3.364483 -0.9515649 0.22731444 -0.20685828 2.3235493 3.4819455 -2.3313932 -1.1032573 -0.5668231 -3.5344381 -0.9388525 1.2684354 -3.4240804 2.7655616 6.62484 -0.5634966 -1.9174284 1.8949901 -3.4984128 1.5622646 -8.166815 -3.5478544 -3.1680515 0.19064075 -0.19824873 1.5622977 2.3532119 3.6555052 -3.6465108 -3.0432315 1.7638947 0.3296828 7.031617 -1.3185261 -3.9535742 -0.07802805 1.045732 0.4571309 1.4994881 -3.2200954 4.1011977 -0.60006404 -0.24426712 0.14211458 -0.4211164 1.8764344 2.086667 3.4397264 1.9259928 1.1064489 -0.15226845 0.55271465 2.36516 -5.0728955 -2.9382472 -3.8833869 2.5636532 -3.8844798 -0.62743306 -3.8770173 6.681927 0.38755935 1.5703259 -3.5131946 3.1699257 -2.4509332 -3.6113374 1.1875615 6.1227264 0.4640622 4.7107983 5.8020883 -0.8591369 -5.15449 0.63274777 -2.7272372 0.070447415 -2.7196634 -3.8567903 -1.6646967 4.029787 -1.129694 3.3382542 -1.1670725 2.6690156 -0.24156731 6.5225196 1.5182184 3.4004092 -2.776565 3.7546015 -5.2006693 -3.0930355 4.387906 4.646517 4.064821	6-(O-phosphocholine)oxyhexanoate is an ammonium betaine formed by deprotonation of the carboxylic acid group of 6-(O-phosphocholine)oxyhexanoic acid. It is an ammonium betaine and a member of phosphocholines. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid. It is a conjugate acid of a 6-(O-phosphocholine)oxyhexanoate(1-). It is a tautomer of a 6-(O-phosphocholine)oxyhexanoic acid betaine.
102544	-2.0502374 4.6413336 -1.5829879 -4.525382 2.3322504 -8.36246 -4.107912 3.8915555 -4.632469 0.72414804 5.419846 -7.589631 2.1357868 5.4968333 2.6092656 -1.5134413 -0.23128924 0.49902973 -9.542131 4.7523355 -5.9650927 -3.6084075 -0.7905507 -7.923778 0.77934885 0.054580078 -0.76852876 5.5609107 -3.7993648 -3.6875017 -0.25368726 -1.1811877 3.8943772 2.5290468 -1.0723046 3.9210165 1.1698034 2.5212631 0.48099682 2.1558096 -3.2198884 2.5428917 1.4573771 -4.3859067 -3.0177062 -3.3033106 5.5111103 -1.7833234 -1.650914 4.2145376 6.314159 2.3869288 1.3733779 2.8849783 -0.8014302 -0.5394436 -3.0915306 -4.0731096 -3.5078018 -0.630134 -3.2864313 -1.2596385 -0.03437359 2.2668135 -2.0212324 2.9562087 0.35387486 -0.88232994 -1.3661338 3.787852 1.3290095 2.9637253 -1.6724472 2.386597 -3.4419901 -1.7287767 -4.081794 5.1355715 3.9641633 6.109961 0.4789589 -3.8692276 0.824863 -0.65229905 0.017725494 -2.3752291 1.0025706 -0.18891671 6.7633634 -1.5475276 -1.2064925 -6.291503 -1.1455972 1.6721609 1.3883338 0.5006215 1.1750616 -0.81719613 -7.159836 0.53613967 -0.057904482 -1.7692682 -5.5666065 -3.1579697 3.2235782 0.86265296 0.2935376 -3.9500484 0.74058557 1.2787423 -2.42156 -5.048993 -4.6637545 -1.4829439 4.6041613 -3.3253028 5.199771 1.2939196 1.8907033 4.430733 0.35669905 -0.5742274 -6.111479 -1.4900196 6.956679 -5.5264144 4.3680115 7.5801206 -0.17198826 -0.91489196 5.8459115 1.8139827 -5.885634 1.173806 6.168268 3.3071637 -3.1616018 -3.5548637 3.814431 1.6522053 -1.4297909 0.55056715 0.67111194 4.2787523 11.332555 -7.7927327 -1.3113502 2.0273914 -5.4686923 2.678691 8.749064 -4.461299 -10.123708 1.5735571 -1.9245039 2.0736296 5.191416 1.6378666 1.335772 -5.6758857 -1.9306725 -0.83457106 -2.324223 -3.6021657 5.211566 -4.0583143 11.355972 3.839126 -2.5525327 -3.905057 -0.46481937 0.43606502 5.858392 -1.3665624 2.182182 -3.9283934 7.1742783 -0.6487666 -7.3893323 -2.1076336 6.967771 -1.3481568 -7.2667637 -1.4801033 5.2548947 1.8012366 -5.9176526 0.6548623 -0.59630024 1.0739514 7.904436 -0.94128937 0.949001 -3.507325 -5.4740086 -0.9537872 2.475333 0.8939687 -0.29595172 -2.3580415 -1.8730183 -8.650147 1.4834716 1.5419109 1.1702052 -0.10554826 0.21781352 -0.84758306 6.588611 3.038229 -1.3056977 5.4207993 1.3746686 1.8186119 4.4916306 2.552592 -4.6487865 2.9826066 1.8384804 -3.5153654 1.5553184 -7.1644416 -7.584492 -1.1228033 -8.453874 0.76682943 4.060374 -1.2612462 -1.5333371 -0.7666789 1.8354186 9.694049 -0.040008128 -3.7057357 -2.6918445 0.486798 -1.0072365 0.43191817 0.5743279 -0.7933138 0.5794901 -3.0518475 -1.0260937 0.27059656 -0.2117891 -3.9842672 1.6114428 -1.2347288 -4.564187 2.6989472 1.2503537 6.090488 1.9551942 0.569163 -5.47312 0.2466291 3.9171755 -5.5722127 0.81739885 -4.0087905 -1.7090861 -3.8936105 -3.9942775 2.2184901 -4.9372773 -1.1754802 0.18905322 1.7463553 1.6975821 2.6856585 1.0606742 -1.3631814 0.45168436 7.475897 10.528418 -3.734638 2.5498185 4.1919866 0.17653078 -0.51960707 -6.9476843 -8.499908 -4.721717 6.4160004 4.9035754 -3.2562635 4.6065764 -0.5631801 5.507768 -0.48521566 4.243737 0.4614479 6.8953114 -2.6503046 0.5327098 -4.673408 1.6819258 -0.16644615 1.7431849 4.225222	Thyronine is a tyrosine derivative where the phenolic hydrogen of tyrosine is substituted by 4-hydroxyphenyl. It is a tyrosine derivative, a member of phenols and a non-proteinogenic alpha-amino acid.
17525	1.9389186 2.6704757 1.0239604 -2.7006183 0.6702137 -1.2399672 -2.3017578 2.1460729 -2.8714883 1.9768177 3.1802542 -3.5602825 1.0976158 -1.4056716 -1.1976026 -2.4429708 0.76634777 1.7549014 -4.312543 -0.40774876 -2.1818798 -1.6444192 1.0867419 -4.6890764 -1.0784945 1.3609437 -0.001240354 3.6183693 -3.0324626 -3.4840736 0.32493886 -2.677745 -1.1090848 2.9174228 2.9556155 1.995059 -1.466599 5.777469 -0.36989656 3.3112974 -1.3844746 -2.2873974 0.13064063 -2.1527288 -4.1950397 -0.22711454 -0.5989795 1.538895 0.38640776 3.1626291 3.3364918 1.1522976 2.11947 2.5981166 1.336362 -2.2596745 1.4405886 -1.7407526 -0.46811232 -1.1777978 -1.0619394 -4.664613 0.8977131 5.7381988 2.3169513 0.979902 0.12780698 -1.7042062 2.2667603 0.3846737 -0.18817513 -0.6957984 -3.2676558 1.9861821 -1.089268 0.15020508 -1.4347048 3.202098 0.38507217 0.45731756 -2.600068 -0.7369523 -0.19491996 3.1927643 0.9600541 -0.21039602 1.137618 1.6864605 5.940076 -2.8116312 1.2844098 2.9763606 1.6755404 0.226917 0.36097038 0.027385801 1.9043715 -0.5495004 3.469261 2.0649328 1.931121 1.2877998 -1.877672 -0.2665276 -4.491028 2.3861132 1.1337701 -0.8090161 0.10018107 4.7583046 -2.175609 1.260815 -4.0167527 -0.8566053 0.117855385 0.62765753 -0.2219875 2.2922301 2.4490733 3.178184 4.5557823 0.8606083 -2.1662352 -0.99462783 1.3794402 -6.39325 3.9695756 4.1117773 1.4502263 3.7661788 5.4177217 -2.5601203 -2.8309255 3.3740478 3.5611105 0.6385973 1.4391749 2.0553882 6.2857947 1.6435288 -2.9754562 0.70439625 -1.5407282 1.6986383 4.68246 -6.817698 -1.983982 4.264873 -3.2047408 1.7945601 0.79756325 0.755499 -3.4269278 1.1872112 -2.171525 1.2104844 3.252124 4.6736546 6.904846 -1.3147192 -5.962291 0.611363 -3.0869467 -3.3243995 3.4729738 -0.48538816 3.6333885 4.260937 -3.7034287 3.4093337 3.3121262 5.29654 -0.58651316 1.5012918 -1.3340001 -0.14707829 6.2658486 3.4997187 -4.871551 -5.6486692 0.76210624 0.6479497 -2.5657907 0.9864113 3.3596387 1.5855207 -1.2523694 1.1023209 1.3051801 3.257554 0.6426017 5.9623427 -0.37483668 0.3912648 0.2161679 -0.6362679 1.5214854 3.2277994 1.7129924 1.2342589 -2.9984398 -0.8289141 1.1130396 2.7784266 -0.10918714 -1.9292653 0.23529908 0.7702604 -0.29747158 2.0882792 -2.7843711 -0.98552454 2.6042829 -4.1501756 0.7766064 0.63580906 -2.8609552 -1.7861362 3.3954449 -0.47094887 -1.5173024 3.0436814 -3.3419356 2.7816503 -7.844383 1.2311281 -1.9811555 0.5125958 -2.668647 1.3514612 1.0726715 0.9457009 -2.032025 -3.430153 0.7207943 1.6557919 5.488869 -0.2756775 -2.4322007 -0.12084128 0.2184563 0.017533205 2.178411 -0.6224643 1.2793556 0.1787099 2.0006468 -0.32754293 -1.8356034 2.3835783 2.6556337 -0.22115408 -0.6050073 -0.28754008 1.0226876 -1.4372984 2.7861369 -2.3846474 -2.3654823 -2.378578 1.7266066 -2.4319918 -1.3549964 -2.948707 3.5302413 0.5277114 -0.4830733 -2.4579334 2.9192286 -1.1502324 -1.4389373 -2.3495574 2.1654823 1.3878063 1.0195231 3.8121974 -1.871173 -1.9187398 3.1673317 -0.90956247 -2.4803493 -0.20892516 -1.3355199 -0.4803225 3.9792054 1.9913977 1.76699 -2.3056483 2.8018 2.17264 4.397312 1.8065588 3.9377654 -0.8413686 2.372383 -4.1413007 1.4443951 -0.08262099 1.3222079 2.7702644	Hexyl butyrate is a fatty acid ester obtained by the formal condensation of hexanol with butyric acid. It has a role as an animal metabolite. It derives from a butyric acid and a hexan-1-ol.
11332763	-1.9450501 3.2038178 -1.3722444 -1.8429563 3.027375 -3.5320222 -6.355929 3.6663575 -2.612868 1.8010428 2.9374115 -4.0946417 0.47931498 4.833665 2.3588116 -1.8591112 0.16844597 0.8905644 -6.37702 2.3001018 -3.4511724 -1.0595287 -1.0659677 -3.2789452 0.35246065 0.33881167 -2.3705816 3.6545725 -2.4279048 -2.9743776 -0.20533347 -0.14107397 2.887118 1.495906 -0.3713637 2.4322436 1.7036271 1.7210456 0.76273745 -0.45589197 -1.7992748 0.8516718 1.0327852 -1.7875882 -2.25853 -1.5478666 5.138689 -2.1905801 -0.32827997 2.563949 3.099943 0.23942861 2.5405717 1.5597774 -1.8962021 -0.49740124 -1.4655354 -3.6374047 -3.324775 -0.85969293 -1.6421794 -1.851408 0.96265286 1.2460486 -0.24723016 1.6454268 -0.8761227 0.24164012 -0.7472097 2.0163891 0.22940186 1.235608 -1.4552509 0.47314328 -2.0450234 0.66525877 -3.609916 5.060238 3.345793 4.440898 0.78455263 -1.2698915 2.3050869 0.11751896 -0.8687261 -0.11803814 2.4914052 -1.1091893 5.6300454 -1.617766 -2.660543 -4.470352 -0.684241 -0.6603292 0.21704902 -0.6607026 -1.0814844 0.58101326 -2.6764352 0.27443653 -1.9502844 -1.6153427 -2.4206882 -2.4961317 2.4585285 1.058201 1.3297933 -2.4222362 1.4755559 0.6185631 -2.3832726 -2.3851447 -2.6234872 -1.6844833 4.670309 -2.7930305 2.4105127 0.65768033 1.9138186 4.223664 1.8523159 -0.29892284 -4.2314897 -0.91654056 4.537864 -4.127573 3.2255185 3.6147854 0.39540324 0.472344 3.5158267 0.88255125 -3.3933702 1.8551259 5.2332993 2.652201 -2.188704 -3.838633 1.7349178 3.9586494 -0.09905718 0.09395288 0.57924545 3.2891352 6.328983 -5.2196183 -0.61529005 1.9495349 -6.501008 0.6694747 7.1558895 -2.2561269 -6.5527687 0.85030794 -2.8670404 0.2635742 2.9140484 0.58834875 1.1797653 -5.3098764 -0.11958291 -0.0007808879 -2.713411 -2.6391447 4.99273 -2.6674054 7.0859284 2.4267793 -0.63482326 -1.7297055 -0.28811884 -0.79055786 4.6334715 -1.4423558 1.9566795 -2.6721704 3.3562803 -1.199773 -3.6397784 -0.85903376 3.9378247 -1.4950651 -3.6710525 -2.3156433 4.0970244 0.979759 -3.762428 1.7428254 -0.91211313 -0.16402659 6.8008447 -0.6486175 -1.1632993 -1.0535507 -4.0144033 -1.7195742 0.537365 0.15512364 -0.6505982 -1.6683686 0.5308692 -6.8680506 0.92851496 2.0022974 -0.18893045 1.6267858 -0.20717168 -0.093917996 4.6042233 2.4024146 -1.0076101 4.7737107 2.17644 1.7130697 2.1377048 2.007231 -1.4226711 3.2163646 -1.4440289 -2.2588086 1.3190647 -6.9382715 -4.673398 -2.657712 -4.7958813 0.7191653 4.4534073 -3.322579 1.6944406 -3.0391731 -0.29466966 5.897864 1.8297199 -1.6692421 -1.7959983 1.4353695 -0.38470346 1.1286023 0.83966976 0.06996119 0.53371894 -4.045028 -4.1322727 0.37663084 1.3494104 -1.9688716 4.2560453 -0.0016407222 -3.020919 1.1605296 1.1668667 3.1035168 3.4262524 -0.7838664 -2.6442642 0.69895566 3.0450857 -4.4434457 -0.7385987 -4.899577 -0.23775946 -1.4489807 -3.0639138 3.2842247 -3.1669126 -1.3307754 -1.8084223 0.3577725 1.0160636 4.1805706 0.9548519 -0.34362754 1.5584184 5.13331 7.6089206 -2.573387 2.703045 2.2977455 -0.1536084 0.5298969 -3.3968606 -5.7071815 -2.3166547 4.5900283 3.2717159 -2.4551237 2.856376 -1.0092297 2.7837565 -0.41141468 2.2131867 1.6134375 3.107358 -1.5446527 2.274874 -2.178154 0.97236437 0.46834373 -0.107778504 2.5524886	(5-pyridin-3-ylfuran-2-yl)methanamine is a member of the class of furans that is furan which is substituted by aminomethyl and pyridy-3-yl groups at positions 2 and 5 respectively. It is a member of furans and a member of pyridines.
2739012	-0.30895495 5.4565206 -4.6047 -4.7486525 3.239758 -3.9410398 -6.4328866 1.4348204 -4.783061 0.93090284 6.4260163 -5.451517 1.7922069 4.8415556 2.6955018 -2.0309613 3.553627 -2.0314355 -10.509068 7.7840414 -6.6881576 -4.6677833 -1.577243 -7.7868257 -2.0101314 1.7851179 2.0711966 5.6175995 -1.3522108 -6.4125724 -1.017401 -1.0067372 4.235294 11.156054 2.1046593 6.37276 1.1498721 3.0570755 3.1283417 0.5758516 -2.4808748 0.6253823 0.83370423 -0.98276496 -3.0895805 -2.953676 8.28267 -6.9766665 -1.1948013 3.1621165 6.0298195 0.78603405 5.636374 4.9777913 2.3161004 1.9361964 0.18835348 -2.2272713 -4.674939 -2.5659044 0.45376295 -1.477256 2.5107756 5.9533424 -5.100024 3.0506701 0.9375127 2.9712188 -4.089515 3.7290702 1.0150337 4.187699 -5.8211136 -1.7625126 -5.1575813 0.0002590404 -5.3316183 1.6106551 8.213449 6.890253 -1.0823534 -2.9129462 -0.82980794 4.126041 1.5576539 -2.321152 -2.2742844 0.23338734 7.840582 -0.8926818 -6.5094295 -3.7526484 -0.88188356 5.0424185 0.009827334 1.9581348 2.3138337 -2.2225099 -4.391564 2.7659545 3.2807984 -3.761799 -4.1067357 -1.7745619 1.4398407 0.11695624 -0.21747886 -1.4342728 -1.5760839 6.0263815 -4.3692102 -3.4593492 -5.94978 -2.786031 0.51045156 -5.094313 2.7353742 4.4643955 0.16729817 6.6376896 2.6469479 -5.058686 -3.054279 -1.3465304 6.4114666 -4.502008 11.565106 3.889402 -1.7244129 3.741014 6.7073984 -0.82298696 -11.229597 9.143862 7.145934 1.4818269 -2.444668 -4.429421 5.2316113 5.694748 -0.9787701 -1.21114 -0.3299264 4.2543354 7.6454916 -8.489584 -4.2991123 5.839906 -8.86024 1.6005366 4.4461517 -2.786937 -6.893084 3.527023 -1.7224913 -4.8758 3.7345777 1.1760422 0.07449989 -9.185437 -3.902481 -1.7277339 -6.9525313 -1.8867595 3.540383 -6.82693 11.098118 6.5990987 -3.8653924 -2.8347702 -3.4393163 -1.7468611 7.9519677 -0.43412772 4.280182 -4.497075 6.5307074 1.3621187 -4.6031823 -0.87639797 7.6014566 -0.58523446 -1.5268285 -0.45903406 5.661623 1.4555588 -8.039803 2.4523532 -0.39074257 1.3148673 11.592823 -0.6935283 0.15193602 -5.1118407 -3.3847492 -3.822667 0.7644968 -2.8827953 1.9339284 -2.4333458 2.089136 -8.09401 2.3032107 3.0612328 -4.1529903 1.5208855 -0.73410356 -0.7183527 6.0987034 2.0289369 -3.3582537 7.771801 5.028204 4.3354583 8.948212 6.0560117 -5.496222 3.6381967 -3.807453 1.7557572 4.266071 -6.1871524 -7.3198333 -2.2724416 -7.831463 1.4472628 7.276558 -6.0183935 1.5060856 -1.3617208 2.627764 9.279647 -0.6882181 -4.8101664 -0.058495212 4.9395285 -1.8051075 1.6086885 2.5414124 2.257636 3.9014366 -4.1272917 -0.6354742 0.63557744 -2.616243 -2.1804852 8.399372 0.31353945 -4.996057 1.6655972 2.8762777 5.4300637 7.200119 -0.4419582 -7.479772 -0.5839926 7.035553 -3.6512287 3.217896 -7.1470923 0.03189653 -2.5764666 -6.8633804 2.3041744 -4.5848427 0.116758406 1.6096672 3.5588346 5.2504544 3.6964695 2.1037762 -1.652133 6.403169 9.252626 10.000021 -10.228369 2.3500898 5.231926 -0.49547458 -2.1412864 -8.55141 -4.7871466 -4.1154504 8.021104 3.865992 -0.010626204 4.046089 -0.49924862 2.039815 -3.4412158 7.517914 0.21547273 4.3413315 -4.723874 2.4803934 -6.6565204 1.7354286 6.5226517 1.1846169 0.8987687	N-{[2-(3-chloro-4-fluorophenyl)hydrazino]carbonyl}-3,5-bis(methylthio)isothiazole-4-carboxamide is a dicarboximide that consists of semicarbazide in which the formyl hydrogen is substituted by a 3,5-bis(methylthio)1,2-thiazol-4-yl group and one of the hydrogens from the NH2 function is substituted by a 3-chloro-4-fluorophenyl group. It is an organochlorine compound, an organofluorine compound, a member of 1,2-thiazoles, a dicarboximide and a methyl sulfide. It derives from a semicarbazide.
8400	-1.9151661 5.665852 -0.8424654 -2.8813186 -0.13962804 -6.8975534 -6.2926764 2.4607868 -5.840471 2.4766512 4.115322 -3.1029375 0.44103634 2.3961437 2.6692088 -1.8230693 0.697497 0.54133964 -5.955864 3.2170796 -4.109543 -0.35926032 0.52274173 -4.7011337 0.46222886 -1.3537109 -0.9440768 4.551713 -1.0313991 -4.6561046 -2.0718687 -2.6858497 1.1599187 0.9915405 -1.1944053 3.8822842 3.4421754 1.4038969 -1.1224597 1.7361579 -3.6808975 2.883967 2.3155415 -2.4853067 -3.2398808 -2.3550472 5.57458 -2.1985433 -2.2603757 1.8538446 6.4857984 1.1766298 1.6036371 0.78213996 -2.519144 -1.5009998 -1.6366915 -4.1418386 -4.0006433 0.6599755 -0.33894446 -0.3879187 0.83550125 1.8151362 -0.89601797 3.2266486 -1.1848565 -1.1492585 -1.4136298 2.6901743 -0.9334707 4.797793 -2.3717787 1.3735082 -1.9667565 -0.7343427 -2.7205305 3.5093427 2.4324584 5.9135814 1.9870782 -2.3050842 1.7026922 -0.016393922 -2.6508198 -3.063975 2.9577775 -2.7205062 5.4526644 0.9733303 -0.6857091 -6.6793656 -0.66726524 2.4237843 0.7466815 1.5720134 -1.3073651 -0.21441379 -7.152988 -1.1740879 -2.3408122 -1.5637677 -3.1729717 -3.440699 2.7043028 0.4208749 -0.6575343 -2.9518845 0.92529154 -0.089107364 -0.16690089 -6.0252895 -4.644303 -1.5592816 4.506293 -3.0145588 3.6155357 2.3130136 -0.3636183 3.23698 -0.6080253 -0.80877835 -3.9073503 -0.83292127 6.3223176 -4.389095 2.19416 5.0343575 1.2106724 -0.77145636 5.1576724 1.1328712 -6.180858 1.6897069 3.257487 1.8660852 -4.266853 -5.659882 -0.7243861 1.8364995 -2.192151 0.31923777 0.10413146 3.330306 9.177087 -5.457791 0.31333476 -0.014083955 -4.070505 2.0707483 7.904064 -5.8940625 -9.773796 2.2599158 -0.09766701 -0.11424577 2.0449624 -1.1592879 0.7068782 -6.884712 -0.64996874 -0.9879501 -1.7731829 -2.682125 2.9765482 -1.4285848 9.012348 2.4065514 -2.5618572 -3.3418682 -1.6775484 -1.5916004 4.9284096 0.2663429 2.9177427 -3.8184924 4.3925557 0.110751204 -6.474017 -2.7660272 7.1301937 -0.22607593 -5.067896 -0.18724762 3.0553257 1.7959373 -6.7527905 2.8204467 -1.7419405 0.39755672 5.6525197 -1.9018809 -0.7483402 -3.3702438 -4.812867 -2.1026719 4.8037705 1.2904418 -1.2014228 -0.31614965 -0.08832749 -7.687482 1.6071863 2.95084 1.6371856 0.106717065 1.8236399 -1.4979314 5.6492434 2.772201 0.7898436 5.3564677 0.94637084 1.4543667 3.6425905 1.1642858 -3.7829149 2.6306 0.38050282 -3.125966 2.568413 -5.375222 -4.316331 -3.0716183 -7.187618 1.4780365 4.691065 -0.30133638 -0.4162274 -0.66239375 2.4398754 7.711693 1.447503 -0.9228383 -1.1974863 -0.6206902 -3.3796709 -0.089722514 0.26000357 -1.5398083 -0.40670252 -2.9687874 -2.3526049 0.16996785 -0.7425973 -2.7732692 1.3247284 -0.04064096 -5.230475 2.7124815 1.9708414 6.263456 3.0605054 -1.1137676 -3.8568919 0.39764857 3.2277277 -2.263061 0.81692266 -3.863767 -1.5982463 -1.7307485 -4.3592386 1.5587989 -4.5201793 -1.5101819 -2.207163 1.181509 1.3489151 2.80625 2.1901245 -2.3743813 0.57196224 6.173025 8.50649 -3.372021 1.840776 4.175905 -0.91602445 -0.3619781 -5.954534 -5.648987 -4.047914 5.924269 2.8976004 -1.4347479 4.1523805 -0.15543151 3.50405 -0.8070681 2.373864 1.8700969 4.5438457 -3.3093698 1.0785185 -3.7654073 0.6817726 0.44151384 1.0723389 3.9940867	Benzoin is a ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a member of benzoins and a secondary alpha-hydroxy ketone.
21125049	4.991775 8.930058 4.279255 -1.6471906 -0.43847054 -11.222855 -0.20900309 4.405024 5.6551313 4.5203123 6.4002585 -3.365579 -3.6222985 3.6963036 1.2166522 -4.2761045 2.5568807 -1.0676955 -12.128413 5.0403867 -6.144097 -10.015963 -8.8609085 -1.3801169 -8.513266 2.4353745 0.112490475 4.518502 -2.4727807 -4.9400864 -1.9142627 -2.0712214 1.0300488 4.0767984 9.239252 1.3336978 0.03277441 7.0762215 -1.7825555 -0.63507134 -7.582754 2.586346 -0.0021313876 -3.8801994 -3.7203498 2.7618082 2.8462093 0.16242696 -2.969746 1.7519605 8.480855 -3.5041006 5.6910634 1.9820669 7.8158064 -0.16826025 -3.0350025 1.2194959 -6.100635 -2.5804248 5.1283517 -4.4298005 0.9046361 6.5480676 0.5333816 0.43142158 2.6494465 0.8798192 3.1498764 -3.8253682 -0.7824677 3.3074174 -6.973759 2.279966 1.4609523 -0.08606166 -7.7960553 5.1089125 0.1463281 1.6118072 -1.5690873 -5.2956195 -2.752547 -1.4776947 -1.5990603 -1.5388632 8.533885 3.7423472 6.1983447 -0.7616619 -0.24628541 0.38992316 0.84580684 -1.4532852 -4.400784 2.551419 9.289909 0.41565245 2.4899468 -0.3091907 6.531778 1.918285 -7.29714 -1.1853676 -0.7592599 -0.68166256 1.5589812 -2.8738508 3.7536352 5.519992 -5.909975 -0.060167268 1.7978814 -0.044056535 11.526158 -0.21766582 -2.2107713 -3.759449 5.456043 3.0954285 7.6151924 -0.13789567 -13.113975 0.28347114 3.443208 -10.28774 8.188297 7.108727 -1.2372478 6.936663 1.5522505 2.2562718 -6.9998517 6.7131476 11.957106 2.3196657 8.559573 -0.88161826 9.277325 5.214391 -0.022776213 0.01971224 -1.0542464 2.8189356 9.687652 -6.8076973 -1.7491796 10.61826 -5.0522575 1.4011248 5.2735705 3.6712267 -9.102583 -2.2307994 0.8312441 5.099136 8.427517 7.9803424 8.032425 -1.9221553 -6.0688195 2.4170625 -6.6579895 -2.8874063 1.9758182 -4.369331 12.793684 2.3852162 -9.725177 0.23698205 5.9240346 7.6191483 4.5223436 -3.3911061 -3.2139647 -1.4451108 8.600372 4.8161945 5.2693877 -1.0144427 -5.394866 1.5978508 -6.247864 -1.6874286 0.3696592 -1.1528995 2.4977953 -1.8477857 2.2879713 -0.4607343 2.9454567 7.474808 1.2189181 1.6258645 -2.0436614 1.954754 4.671954 -1.0159869 -3.9212215 0.36378628 -5.4891753 -2.2742097 5.126912 8.453387 4.7370353 2.071664 0.89078635 2.1107304 5.0471725 7.73728 0.16468516 -2.3892703 -4.2551 -2.9793694 -3.426166 0.61076224 0.14554647 3.2892165 8.126746 0.9018248 -2.9770212 -4.0827117 -1.7037722 4.9911113 -2.8275928 -7.3720803 -2.7249188 -0.12760466 0.8602083 0.21625793 -0.2458402 3.5703733 0.9247894 2.1451285 -1.0463121 -2.107099 7.0429897 -2.7704477 -3.8595483 -3.2609375 1.3302367 -0.12931421 -2.0934238 -2.7280402 7.1213865 -0.27943137 -1.5852898 -0.09060763 1.6122341 -1.5813267 2.023803 0.053522363 -0.99605834 1.3459733 1.8865855 4.1228166 -1.5454718 -6.8332963 -1.9854693 1.2801183 -1.6896329 -0.78380376 2.9449737 -0.87270397 4.0367928 -3.2574706 0.7898612 -0.7478578 2.440989 -2.8869007 1.6639649 2.8212466 3.8024805 -3.0002728 9.363531 7.634534 1.4742357 -7.3805437 1.013158 3.9443073 3.6588328 -5.8785286 -5.5891843 -0.20296237 3.9396448 -6.352481 -1.3269464 -3.688487 3.8179185 1.5407795 5.479648 -1.6737351 8.03387 -2.150274 1.7935834 -5.3316646 -3.7673993 2.0824661 5.8724685 5.189976	D-fructofuranose 1,6-bisphosphate(4-) is an organophosphate oxoanion obtained by removal of all four protons from the phosphate OH groups of D-fructofuranose 1,6-bisphosphate. It has a role as a fundamental metabolite. It derives from a D-fructofuranose. It is a conjugate base of a D-fructofuranose 1,6-bisphosphate.
25200369	-2.5823798 4.4431176 -2.5255003 -2.4994485 0.16491988 -9.128071 -3.7695844 2.1673265 0.31812787 1.8413798 6.017171 -7.9259257 0.40545648 10.101787 6.144748 0.651373 4.760101 -0.45690972 -11.950484 4.248146 -3.2783794 -7.9403124 0.129399 -5.1812468 0.60140944 1.0817423 0.80107594 7.771331 -1.4076827 -2.3733377 -0.015447516 -2.4139972 4.8980703 4.85951 1.2022239 3.0732508 0.44410843 2.3492777 -0.473335 -2.1548827 -3.2357373 1.5944533 0.031027347 -6.3263006 2.137206 -2.8152196 7.164531 -3.4526026 0.94425595 7.8206215 5.7008867 -0.6999352 4.0563784 3.1896694 0.46937346 2.6252844 -8.576041 -3.0817754 -2.7326696 -0.7430932 -2.3998873 -2.2318778 -3.0086617 0.67795944 -0.6978202 -1.9400618 3.3161013 4.348011 -2.3145154 2.8101842 3.774909 -0.34145498 -0.37018213 0.7640638 -1.5932446 -5.6030025 -7.5794845 9.697256 8.780083 5.9824567 1.9264811 -5.0502386 -0.119999275 -1.386787 0.9823842 -1.8953613 0.13010219 -2.488242 9.34766 -4.170268 -0.6067403 -5.0408244 -1.3468448 -0.43762928 0.2826322 1.8291366 2.7550707 1.4391187 -5.597548 -0.3167678 1.6253978 -8.195042 -9.336755 -1.5904723 7.2553525 0.85648435 -1.1184696 -2.791958 2.3748736 -1.5519669 -4.76681 -1.5114082 -0.98819035 -1.3411195 9.089376 -4.611642 1.4035653 -2.8825033 3.094726 7.277125 5.0696125 -0.29876956 -6.41742 -3.452998 7.8743773 -7.4492145 5.210704 6.216677 -4.5123196 2.661233 2.2268755 1.4744158 -8.390299 -0.47913724 11.773745 7.4626846 0.1933849 -4.176111 5.095382 8.184183 -2.9642324 -1.7628071 -1.8772833 4.5779977 10.417469 -6.793978 -2.3561854 1.3761455 -7.402267 0.8550564 8.949365 -2.6189966 -15.256896 2.5726264 -3.2864165 2.049772 8.739615 0.29326326 -1.378967 -7.3777714 -3.6060562 0.9159834 -1.2688938 -2.7905786 7.9468327 -3.4623127 12.376553 3.9655254 -4.362524 -6.535327 -1.3453168 2.2721872 7.6100593 -3.2814252 1.1769242 -2.0541317 3.840535 1.9748917 -2.1955752 5.242316 2.2568712 -2.0804372 -10.757903 -4.3600926 2.097131 -3.1487663 -4.2737813 1.821116 0.23473087 1.2143478 3.2116745 -0.30645934 1.2285956 2.531433 -7.152537 0.018849358 5.3103905 -3.44207 -1.8684282 -1.0657321 2.0292976 -9.393587 2.2496579 4.650889 0.16911079 -0.76618177 -1.1063232 -2.7190204 5.2789125 2.848097 -0.38546312 5.803171 -0.027645977 -3.1935592 2.9322796 1.0363947 -0.5377444 4.0023394 -0.10253075 -3.754411 2.7564454 -9.265294 -5.2859683 0.15154533 -5.596178 -3.5423343 4.7721252 -3.2991452 1.3302159 -5.156511 5.3012123 8.08137 4.50186 -0.76543987 -4.630931 -1.1176912 -2.675629 0.84950894 0.48932213 -4.250108 -0.30782604 -6.5391006 -6.3952727 0.51648843 2.9548979 -2.467605 1.8613471 0.036975242 -1.5431352 -0.2609565 2.8714788 7.707657 0.92149377 3.6263928 -3.4991713 -0.18149218 3.0187418 -6.4420447 -0.13665086 -3.8411124 -0.4474269 -6.0820017 -4.269152 2.95581 -8.108086 0.31668326 0.37548357 1.1826229 0.5989779 4.29636 3.7721698 -2.8979294 0.074983895 10.349959 9.315629 -0.84467506 5.000214 5.0800705 2.9345138 0.3413962 -9.85708 -6.7980204 -4.2395396 6.8125796 7.4028473 -7.219037 1.2172453 -1.0697914 8.488141 2.8853772 -0.63193786 -0.14108711 8.012808 -1.3826973 2.686452 -6.425634 4.613495 -3.708263 3.1196125 4.627343	(+)-epitaxifolin(1-) is the conjugate base of (+)-epitaxifolin arising from selective deprotonation of the 7-OH group; major species at pH 7.3. It is a conjugate base of a (+)-epitaxifolin.
42626467	0.0010226461 0.06717984 -0.043098755 -0.024398204 0.06772841 -0.10795188 -0.16437744 -0.013704741 -0.044220023 0.08949498 0.15810196 -0.09263139 -0.048949786 0.14418498 0.15748604 -0.0642872 0.111124486 -0.01960084 -0.22785664 0.084295556 -0.072284065 -0.027439635 0.04564515 -0.010832312 0.013660373 -0.06915241 -0.037699237 0.029060306 -0.047427 -0.088998884 -0.0330522 0.023194833 0.034508005 0.043098677 -0.01986257 0.024875684 -0.0044278405 0.063329 -0.066054344 -0.010318044 -0.084166 -0.05447025 -0.005294613 -0.00507967 0.048611443 0.020420741 0.18511552 -0.14777702 -0.0636754 0.07254625 0.10794095 0.036110397 0.1559552 0.04766434 -0.015539664 0.14858973 -0.10749651 0.020595832 -0.122232676 -0.0025965276 0.14771202 -0.067748696 -0.07008937 0.0074773543 -0.08707325 -0.04068211 0.03656651 0.11832492 -0.048969485 0.08259442 0.036392894 -0.03798128 -0.09696265 -0.02882559 -0.08710815 -0.02942962 -0.103435434 0.103154145 0.2234256 0.18546599 0.08866084 0.01197796 -0.086894855 0.08058579 -0.05362686 -0.06482948 -0.07546518 0.0033982673 0.14641553 0.04023374 -0.055117313 -0.113837816 -0.105778396 0.009442326 -0.03501201 0.11202974 0.013355196 0.010386448 -0.07221972 0.08453355 -0.018534174 -0.1649233 -0.16496564 -0.05579164 0.12710242 0.022138545 0.012103017 0.017772302 0.018332675 -0.04566662 -0.17245094 0.009688912 -0.0062814415 -0.07570886 0.18841372 -0.08834718 -0.0034784896 0.011701394 -0.04546464 0.17616881 0.15174173 -0.10732384 -0.11514748 -0.04157167 0.1449665 -0.09639496 0.18989982 -0.008382762 -0.021471592 0.089144304 0.037076302 -0.04238096 -0.11836125 0.13246842 0.21485835 0.04973294 0.02464356 -0.21337384 0.013465303 0.16354536 -0.14251727 -0.03140371 0.017538926 0.019996952 0.19787785 0.025634544 -0.08986896 0.039618246 -0.09571108 0.009907723 0.15771645 -0.0987414 -0.11390693 0.03449035 -0.061948955 -0.039537586 0.117153294 -0.06731767 -0.043584585 -0.0870093 0.062884524 0.00036708516 -0.09964609 0.03976461 0.10692154 -0.093780614 0.2025306 0.08410518 0.013930613 -0.11622284 0.0076010036 0.02444858 0.12648311 -0.01361431 0.05839857 0.014830231 0.11531384 0.07266343 -0.10212986 0.0026754804 0.05794869 -0.020783912 -0.11658847 -0.129406 0.06688122 0.0033569394 -0.1440698 0.14963514 0.042383447 -0.049047116 0.20069794 0.04187431 0.010690876 0.10143734 -0.099226795 -0.06391581 0.10756758 -0.09247754 -0.029918313 -0.0059024873 0.075295754 -0.27374923 0.096000545 0.09560229 -0.014455161 0.036684748 -0.02705652 0.010378233 0.09841742 0.08786687 -0.12403127 0.17738742 0.06713881 0.07471845 0.13544613 0.018511286 0.034821514 0.09785642 -0.1603188 -0.036232416 0.08265036 -0.23245448 -0.060687676 -0.070009634 -0.04552997 -0.09791806 0.114197165 -0.09763305 0.25709748 -0.065417945 0.082538 0.13705325 0.06519175 0.1142156 -0.06545609 0.00075981265 -0.0970894 0.08468508 -0.009350663 0.010289527 0.09565518 -0.22325182 -0.16302863 0.03425054 -0.0031388365 0.0121548595 0.17915428 0.020130571 -0.0804461 0.024056949 -0.021928083 0.1316003 0.1658942 -0.005392024 -0.17802343 -0.014809925 0.05219974 -0.114319816 0.09758436 -0.07063299 0.032620866 -0.037750404 0.0021219312 0.04740663 -0.111702584 -0.059569605 -0.011507937 0.082497165 0.057399802 0.15916081 0.14822447 -0.11546986 0.056328822 0.33140606 0.24876708 -0.096717924 0.10510959 0.09804953 -0.041958645 -0.037998084 -0.15589371 -0.14374164 -0.15218425 0.16383368 0.1665107 -0.15079175 0.08247793 -0.021881059 0.122500055 0.018520525 0.1322629 -0.026359344 0.13409173 -0.060812417 0.044493575 -0.046939243 -0.012176156 0.093135476 0.1888142 -0.012854236	Copper-63 is the stable isotope of copper with relative atomic mass 62.929601, 69.2 atom percent natural abundance and nuclear spin 3/2.
16723679	5.1789722 8.228143 -5.139403 -2.2730553 -6.8846025 -6.855335 -8.736868 1.0124867 5.3387713 9.282923 4.7102704 -3.2323318 0.7649222 16.00705 3.168243 -1.5704896 11.857768 -4.494643 -13.765751 7.1723533 -3.1889215 -12.925963 -10.994366 -1.2793404 -8.363546 -0.8252367 2.1094694 14.983434 0.8459184 -6.5160484 2.513285 -3.167743 -1.0203093 7.4582763 11.938399 -1.1658511 0.7607966 6.7468534 -2.831235 -1.7204534 -4.500652 8.279373 11.38831 -3.7781663 -1.5251837 -8.7514305 2.5809371 -2.6763961 0.6455284 7.717467 9.985864 -7.0226717 5.992359 1.6710094 5.929445 5.359129 -2.9488704 3.205909 -2.2240117 0.9387929 5.9735713 -4.712992 -4.5880423 12.316778 -5.517463 0.41052476 4.0247917 4.87932 2.180458 -1.6625915 -0.37697947 4.2019305 -7.0005746 -1.8433571 4.0929575 -2.8872335 -9.4876375 10.995519 7.0083194 7.8446403 -6.526708 -2.652365 2.830024 8.070277 1.9157009 -7.000703 3.8053539 -5.717849 14.395488 -7.0100904 -1.4165256 0.8351529 -2.228182 4.09571 -5.0631495 1.8189489 4.6085224 1.9718515 -3.2889063 -4.476099 3.339159 -11.365146 -10.621302 -0.10663922 5.906337 3.8244326 -3.5411777 -9.095186 -1.3014275 3.9672763 -5.0245447 1.8755727 0.7856403 -1.8196111 9.268304 -5.8545656 0.1453768 0.39231336 8.431888 6.9474826 2.1275 1.8750446 -2.2149522 -4.6013 7.0278053 -14.6824045 11.763323 2.992486 -4.245796 10.837924 4.857743 3.9424539 -13.775372 5.2667603 16.01603 4.4738913 3.4967895 3.7336435 10.30443 13.355348 -3.0159032 -2.6487458 -4.056973 4.5926228 7.375789 -9.686555 -4.396868 6.125964 -9.575893 -0.38495892 -1.2636709 -1.4293315 -13.566524 4.5951333 4.346376 -1.6999514 8.610084 6.8880615 6.858671 -7.519838 -11.06669 3.005083 -5.2228427 -5.6852427 -4.762445 -1.6980917 12.907461 7.502201 -10.820882 -2.9993854 1.9357624 8.179255 3.6563396 3.7870128 -3.0176866 -2.592552 2.799388 11.165747 0.14276554 3.2965531 -0.49097562 3.698831 -9.741577 -1.90884 2.47569 -4.049562 -8.367715 1.6163397 2.9977422 1.4234301 7.0064173 6.11171 2.748824 -1.0362549 1.16135 0.5033527 7.4399667 -1.532014 2.4699535 6.0697346 1.5684328 -6.0283647 4.9492617 10.906276 2.1352828 2.1642945 4.792148 -2.53299 5.9685097 7.3255954 3.2005558 -0.7967272 -3.6606617 -6.679661 -0.4849411 5.427703 0.080223724 -1.878464 2.3414252 -0.8217102 2.4703426 -3.5524879 -4.518635 4.3577933 -4.102981 -7.2698283 -3.0826714 1.3869004 1.3889312 2.8215914 5.0863357 2.598634 6.4319277 -3.636991 1.9534938 4.106973 4.217237 -0.3701928 -3.7738125 -8.421867 -3.913449 -2.6241894 -5.8332186 -0.061961085 -1.3078892 -3.5583813 1.13053 1.7860842 -3.9479842 -8.106649 2.8321576 6.137821 -2.8436892 2.6341777 1.8681424 5.651756 5.2072396 -6.8968306 1.405171 1.1889791 -6.768641 -0.07354599 -5.0307884 -4.326039 -9.830947 -2.8784344 1.7584437 -0.57810915 3.7769532 0.43369678 -0.14938629 -2.1644487 -1.1824234 10.350806 4.0167856 -6.050563 0.9615784 1.9630399 0.5764463 -3.5656297 -14.9409075 -3.2965317 -3.7085757 4.6814623 2.0739083 -9.537004 -7.4355164 -1.9317999 6.807094 4.4009 3.1238909 -2.4993553 15.522441 1.4713459 -3.2933416 -16.356335 3.7826295 -4.69781 0.5318483 8.179194	Michaolide K is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a secondary alcohol, a cembrane diterpenoid, a macrocycle and a tertiary alcohol.
86289112	1.1438844 8.545167 -3.2411826 -5.259323 -5.0740724 -12.56152 -2.6897748 0.30340207 4.11538 3.8101833 9.889614 -8.188133 -3.7518163 14.215967 6.4423585 0.9567962 11.939552 0.453255 -20.255007 8.325946 -3.8185215 -13.948226 -4.1626816 -4.1343617 -1.6775029 -1.1699976 0.39645517 14.181535 -0.6694315 -5.2543793 0.8679275 -2.6966872 2.4874845 8.886211 10.228362 2.6701343 -3.0612721 7.4357376 -0.7115839 -4.0034146 -4.9705224 2.8483772 1.1909015 -9.243258 1.4619342 -1.551323 6.8055015 -2.883321 0.5550787 12.996551 10.123596 -4.3677883 6.660034 5.073116 3.2581596 5.8431687 -9.820606 0.50322354 -6.5512104 -1.7774987 0.07636817 -3.158326 -4.1312966 9.277237 -6.3161745 -2.1128914 3.932242 8.197415 -2.9975717 4.3009887 2.3093107 -0.03736332 -7.5137815 0.48682576 -0.60708064 -7.547723 -13.587612 15.258227 11.332734 12.771415 -6.718812 -6.874161 -2.2817786 5.1288652 1.4734812 -5.6770287 3.1132588 -6.520173 13.333024 -5.1364083 0.054655023 -2.1995273 -4.529176 2.2965896 -4.0209255 5.802865 3.566741 2.0288663 -4.1465697 -3.4273999 5.830673 -12.639287 -15.599467 -2.7752934 12.321174 1.9061956 -3.6690357 -5.7016325 -1.6313304 1.4687568 -8.128665 -1.0251224 1.293894 -0.26035234 15.460829 -7.9821205 0.8408667 -1.715068 7.4006214 9.49023 6.7941227 2.8545604 -10.848037 -3.32422 12.001041 -13.681557 13.091913 5.972727 -8.669886 5.8374457 3.7053556 2.7109337 -17.81124 6.228484 19.57397 7.5144362 3.5384023 -3.2695818 10.441707 16.014076 -6.8734574 -3.4700687 -4.7856727 5.613322 13.047362 -6.7816615 -7.315905 7.576446 -11.605633 1.8089685 9.130248 0.6425246 -21.633291 3.8997777 -2.071521 2.6451585 14.156186 4.6314063 1.2301581 -9.359903 -9.666923 2.2383108 -5.954246 -2.145766 4.592618 -7.0488334 21.57312 8.880819 -9.7378025 -7.3232794 0.2692576 6.6512837 7.838843 -4.140142 -2.650248 -1.4661032 7.873076 6.199787 -2.2081857 4.9091578 -1.6528533 -0.8835723 -12.4576 -2.7222943 1.9319228 -5.9658957 -7.788216 4.103861 1.7713246 0.65841 4.477371 6.583544 2.3894799 0.59161115 -7.613497 0.7652291 6.9023356 -3.9843545 0.21004781 2.721743 2.1818616 -8.716534 4.9191318 9.72543 4.6629267 1.1338719 0.48878765 -1.918813 5.812315 6.104138 1.2243121 6.7945037 -3.9311013 -3.0492778 2.143717 2.557877 1.498873 3.592487 0.16812056 -2.551204 1.1979766 -7.025118 -1.5143228 3.1491048 -7.7777967 -7.0121326 0.93680483 -3.6121566 2.908679 -2.111881 6.336657 7.621665 3.9842541 -0.6288669 -3.198548 1.6448798 -0.7210533 -1.5858061 -3.956201 -8.692214 -1.8884865 -8.005756 -8.393602 -0.80943733 1.9407047 -4.62687 1.9396776 -0.5641722 -2.4151483 -2.7119846 4.0503917 6.198022 0.8096112 4.3691583 0.865878 2.0202174 3.8285673 -12.241065 3.4606016 -1.5515547 -4.5095773 -8.249915 -6.4944677 0.6844305 -5.331804 -0.0047698617 5.248293 3.1217973 6.03651 2.7456203 4.8479414 -2.7468987 -0.031451732 12.342406 13.3732815 0.98405296 4.2673836 2.138361 2.3796203 -1.8740277 -14.389673 -9.342638 -6.519488 7.61027 7.936545 -12.171697 -1.5192299 -1.8163438 13.518456 3.3406296 0.9689646 -4.541038 15.638037 -2.0904336 0.35320765 -13.380628 4.5687933 -4.6713395 5.99085 8.788971	Carminomycin(1+) is an anthracyline cation that is the conjugate acid of carminomycin, obtained by protonation of the amino group. It is a conjugate acid of a carminomycin.
7150	-0.6488421 3.3118734 -0.9060508 -1.8997301 -0.56569004 -4.376157 -3.5816479 0.6198995 -2.252815 1.3310543 2.720593 -1.5027778 0.61555505 2.3440049 1.5495358 -1.0916835 1.8576306 0.47810075 -3.7821016 2.492748 -1.1816062 0.057485953 0.700589 -2.5082726 -0.18948059 -2.0333989 -1.1149346 2.9278505 -0.4460717 -2.7641082 -0.8702494 -1.2497653 0.7467169 1.6596996 -0.34219727 2.376028 1.1367464 1.3275653 0.64650404 0.7826469 -1.4843634 2.5122397 0.8585468 -2.1639633 -1.0771608 -2.315825 2.4838784 -1.2679476 -0.7339237 1.5104814 3.8459387 -0.31851664 1.1799093 1.494713 -0.68577754 -0.7637711 -1.0847144 -3.2182815 -2.5639176 0.18485592 0.11564298 -0.33062533 -0.29184568 1.5864325 -0.72914875 1.2532624 -0.6232238 -0.16145009 0.31175962 1.5731554 -0.6771977 2.3414176 -1.436322 1.155562 -0.7440099 -0.9987271 -3.1165268 2.6125815 1.3902566 3.9002926 0.5147128 -2.2393274 0.27540097 0.57835734 -1.0220983 -1.5602471 0.052635252 -1.9129771 3.2365165 0.10167654 -0.70185775 -2.1866148 0.3790189 2.0741975 0.7318606 0.62848806 -0.052934907 -0.2939732 -2.5885394 -1.3627129 -1.8056456 -1.6259762 -1.8214519 -2.0528648 1.1657436 0.7365376 0.25180733 -4.2966633 0.5727294 0.98477155 -0.095762685 -3.003598 -2.901382 -0.5468869 2.7824686 -1.1800095 2.3821957 1.2897284 -0.27223095 0.96433 0.32734042 -0.84825563 -1.6855423 -0.7612353 3.758717 -3.304443 1.974188 1.5640358 1.1349934 0.5709804 2.5999336 0.4820746 -3.8198469 2.1857371 1.5518419 1.8121724 -1.8952675 -1.9620984 0.35063434 2.7331443 -1.2922261 0.07603179 -1.190177 0.5752496 4.825473 -3.132276 -0.77966267 0.93306804 -2.5931811 1.6451684 4.207338 -2.3791857 -4.9848332 1.8484204 -0.24411303 0.4305398 1.1112908 -0.39488178 1.7853843 -3.8843641 -1.6816221 -0.81837374 -1.2312462 -1.2377207 2.0257108 -1.3647933 5.5444517 2.536614 -3.2814598 -1.2525218 0.7510264 -0.04521966 2.3913608 0.9971922 1.9086376 -2.0357459 2.607815 1.0467725 -3.0676234 -1.3481748 4.076246 -0.048369147 -2.5465548 -0.0018793419 1.560669 0.34757403 -4.5043187 1.8448228 -0.98641163 0.52774924 2.8710928 -1.3167605 0.27593338 -1.9774694 -2.6775708 -1.4860404 3.4024506 0.35168666 -0.16887312 -0.08651841 -0.93373215 -3.5861742 0.7352254 2.3484945 0.42611763 0.75868773 1.7657671 0.33271497 3.0241642 2.471339 -0.6625718 2.783679 0.5430517 -0.32515794 2.096654 0.5696628 -2.1347191 1.1016475 0.99120986 -1.1139417 1.8917463 -2.632939 -2.664136 -0.7413673 -3.4947753 0.6429756 2.686094 0.18234268 0.28319576 -1.3408443 1.8921959 4.42502 0.0934594 -0.9140791 -0.8558631 0.6267889 -1.5555614 -0.15495798 -0.10896628 -0.50139725 -0.16156359 -0.776549 -1.3877718 0.48885143 -1.8657328 -2.1068208 1.662899 0.13125178 -2.5371194 1.252243 1.1034843 2.5414946 1.5644937 -2.007653 -1.3734394 0.77057594 0.99645 -1.2937458 0.4946736 -2.539391 -1.2220025 -0.95014226 -2.8220594 0.8851611 -2.2144392 -1.2122387 -1.8223376 0.593305 0.37897304 1.5071665 0.6336253 -1.6479213 1.7939001 4.022803 3.9838593 -2.3279243 1.0516022 1.888434 -0.32678047 0.02397402 -4.253236 -3.000654 -2.795852 3.2018318 1.4395337 -0.8489938 3.4428613 -0.9697817 1.529804 -1.3197333 1.8123863 1.2112418 3.2014532 -1.6714683 0.8089473 -2.0189066 0.5927757 -0.36713237 0.5099221 3.7496724	Methyl benzoate is a benzoate ester obtained by condensation of benzoic acid and methanol. It has a role as a metabolite and an insect attractant. It is a benzoate ester and a methyl ester.
53239735	-0.909021 23.081858 4.7376933 -40.601963 2.3780038 -47.669052 -6.5297594 19.692327 -14.039342 6.9364433 17.476025 -33.248672 -1.6192555 -14.187574 -6.4413466 -21.533026 3.6018114 -5.0267925 -40.225323 24.258968 -35.845654 -32.18115 -21.016464 -39.001286 -16.641237 15.785599 26.416985 22.993208 -18.013744 -32.915222 3.0282388 -18.378622 3.1637263 35.634 21.107609 20.798962 -4.8229685 28.49238 2.2500136 40.291733 -19.87364 -4.1468773 -5.454085 -3.1179154 -43.512512 -3.075543 1.2623446 13.411143 -12.813981 38.738026 27.937004 12.482517 8.34385 20.324053 27.373476 -4.67076 20.231522 10.262934 -5.2998734 -13.676488 -0.6215085 -19.426336 30.254827 19.652704 -22.777067 16.102102 22.260992 12.325371 1.9667772 3.4577765 4.119023 27.167332 -34.84867 6.475092 -17.229021 -6.235834 -27.887833 5.6517687 7.368193 29.87545 -40.580673 -28.089745 -17.739359 29.041111 26.326002 -19.88563 4.767979 21.333578 35.43316 -4.553907 -3.828641 1.2297072 -6.6508703 25.004715 -3.941645 4.5154467 6.957475 -4.344385 -17.961456 10.483192 15.764717 7.9191413 -28.604038 -18.557684 5.6182704 -10.619919 -16.804945 -3.7404978 -3.467331 33.753716 -32.651684 -15.157232 -23.845568 7.7940626 19.202677 -19.046465 5.192359 24.275211 12.695018 31.70017 20.401297 -1.4074227 -26.677975 -4.871924 22.629847 -42.76396 50.77182 47.8472 -9.716506 20.640898 44.25466 5.7743826 -32.321392 38.28502 39.159588 -8.250463 -8.048429 -4.5909724 62.28642 6.731655 -8.666467 -15.382281 13.177231 31.923328 46.615948 -49.76272 -12.970067 33.19448 -36.805187 1.7215595 18.45987 -1.3753422 -22.578693 13.320923 -7.8243847 1.2510887 41.627 23.304258 41.579136 -19.883036 -53.09945 -0.43632883 -24.091059 -29.7763 14.356337 -31.88427 61.179832 20.898077 -29.112783 1.5416741 -9.56337 25.192492 16.172834 4.0622582 -2.7259972 -16.83421 52.140965 47.295208 -49.996037 -51.195164 25.512163 -6.002666 -26.551605 19.840057 29.069448 14.255707 -8.768788 2.278754 15.180863 28.037365 38.301434 29.903053 8.976267 -17.575386 -15.649854 6.711458 17.614582 17.810944 9.381724 -6.598402 -19.324463 -19.010466 13.876701 30.268887 -3.3399973 -11.886655 19.9734 19.360792 18.16694 26.001768 8.348769 1.5678163 1.3526535 -11.164306 11.547301 20.13654 -36.192833 -6.735093 16.524982 -0.0051918626 5.6293883 13.101848 -23.453424 15.6686535 -41.570282 -0.47486466 -12.754264 14.121041 -29.004007 21.159111 -1.2913371 8.318581 -35.879597 -15.8827915 12.7128105 15.904621 27.810268 1.0231664 -10.773554 2.9870138 14.450304 2.0625207 -6.9063873 -4.9661055 14.823568 -17.501045 -0.8573666 -7.779174 -23.428835 12.399669 40.465664 16.179842 -4.2363315 17.027319 -12.566007 4.275272 35.02849 -21.98636 5.7681785 -8.883746 4.2438107 -32.026787 -7.103786 2.2253006 7.0714364 1.1001107 15.30069 19.141647 34.380486 -17.420086 -10.417131 3.2527952 14.618375 20.59056 41.56218 -1.2377713 -9.977119 -3.0679417 -9.497122 -1.2141812 -25.073332 -0.026659772 -0.019006953 9.958232 35.183056 -5.3983994 0.19258659 2.7365193 23.95802 -10.060834 47.451103 -11.706185 35.80378 -14.120602 -6.4003916 -43.0127 7.2007823 -1.8888134 23.904453 19.208414	Gly-Ile-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
439378	0.048559725 2.0417337 -0.8216806 -3.8226266 0.37854332 -2.6566734 -0.29994178 3.1811075 -2.4665697 1.1471592 2.2237651 -4.2977104 0.6481874 -2.0010376 -1.2760742 -3.0823774 -0.16529617 -0.5141318 -4.9497952 2.5909634 -3.7269652 -4.402586 -1.640976 -4.302304 -0.97611785 2.402 1.8703388 0.92926115 -2.5023084 -4.569149 -0.08607889 -2.080859 0.9849535 4.422856 2.0631137 3.0932252 -0.915339 3.7726514 0.89603007 4.39514 -1.7899413 -0.43141764 -0.9745928 -0.8187791 -4.5208244 0.9560294 -0.693951 1.2367604 -1.658642 3.2540941 2.4449592 1.1507453 0.92625386 2.3329172 2.2421646 -0.1876697 1.3356453 -0.16887398 -0.11739628 -1.8508173 -0.3155115 -2.8116121 3.6846604 3.6965337 -1.7300029 1.9380385 2.1174884 0.99696356 -0.042889267 1.3707836 0.80632293 1.827712 -3.8277788 0.5595893 -1.9790825 -0.7290612 -1.6351383 0.39076126 0.46520615 2.6395948 -3.8686898 -2.391323 -0.99867195 3.0950677 2.5057158 -1.9906399 -0.53959924 2.0571628 3.3770132 -0.3564437 -0.4093191 1.4753913 0.021117523 2.9177337 -0.02967216 1.0293078 1.0932016 -0.8019727 -0.83334976 0.85585815 1.6435635 1.4125564 -1.8878409 -1.281382 -1.2178982 -0.4628337 -0.9324928 -0.21940638 -0.8635225 2.367952 -2.8507082 -1.1878152 -3.6333218 0.04899802 0.31503937 -0.88245964 1.3293731 2.6346674 0.9536217 3.5043468 1.6062462 -0.10633766 -2.7201564 -0.5854362 1.1315057 -2.7874587 4.4667583 4.1199694 -0.70118344 1.5288155 4.8760614 0.25588018 -2.5663006 3.1890414 3.224639 -0.69150245 -0.8133254 0.64683515 7.4143515 0.2958644 -0.6069611 -0.1660141 0.41820076 3.1875777 4.572059 -5.6035333 -1.9632052 3.3666623 -2.9850926 1.2430774 1.1944237 -0.6747383 -3.241237 1.4859551 -0.64866203 0.5451303 4.4153686 2.939474 3.914659 -1.8128077 -4.9638543 0.1665358 -1.9988751 -2.8188355 1.8545009 -3.1058652 4.8300323 3.011064 -3.1570907 0.3955158 -0.1354663 2.649117 1.1151091 0.79106283 -0.57465816 -1.0252314 6.5134206 3.7959504 -4.3382273 -5.4564667 2.8392675 -1.1244701 -3.517685 1.5565389 3.6456616 2.5928 -1.6967112 -0.107074805 1.4198806 2.334225 3.1154385 3.8768811 0.80751735 -2.1128101 -1.174681 0.41591966 1.1003603 2.051246 1.1953952 -1.2684175 -3.2933297 -1.3220443 1.0812632 2.3085654 -1.2694101 -1.3239609 1.7009747 1.1476845 2.0320575 2.0678723 0.09596035 0.9322456 0.8637377 -0.9645592 2.1265898 1.031076 -3.6909354 -0.88418305 2.3280451 0.029315948 -0.8463775 2.787037 -3.1039443 2.3978286 -5.7314496 0.95254654 -1.9437046 1.6334711 -3.1575003 1.8020306 -0.22609599 1.7394483 -3.665965 -2.9891047 1.1154118 1.5391486 2.8610227 -0.4191036 -0.2931112 -0.65383947 1.0218204 0.47635633 0.51462066 -0.14639777 0.5487453 -2.016961 0.3735426 -1.4219446 -2.0811284 1.2090588 4.005329 1.1987773 -0.40723136 1.1442122 -1.5469903 -0.28380713 4.2213674 -2.3757565 0.23522809 -1.1822711 0.33012262 -3.3708458 -1.312151 -0.35742435 1.7821726 0.4476925 2.4821403 1.0042181 3.7583992 -1.7390757 -1.6791365 -0.22760352 2.7529938 2.1436968 2.9201198 -0.39795366 -1.2037545 -0.35500273 0.24379689 -1.0490801 -3.2385678 -0.052108534 1.07227 0.7502569 4.0107746 -0.65578294 0.82147384 0.29805666 2.6358135 -0.3983443 5.786572 -1.3092546 2.8403866 -1.3290263 -0.57581365 -4.5382075 1.4543589 0.911662 2.1925774 2.1988187	N(5)-ethyl-L-glutamine is a N(5)-alkylglutamine where the alkyl group is ethyl. It has been isolated from green tea. It has a role as a neuroprotective agent and a plant metabolite. It is a tautomer of a N(5)-ethyl-L-glutamine zwitterion.
117965	6.0944834 6.467623 -2.5979955 -5.747897 -0.29271838 -0.6196736 -6.0097218 4.1631675 -4.649894 2.5060387 6.543039 -6.8907933 0.2925034 5.684181 -0.24182658 -2.4545863 6.6543493 0.8490613 -5.5561686 3.6824641 -3.3502944 -1.3182404 -4.310893 -4.787657 -1.0280225 1.20337 1.6129605 8.089863 -2.8671818 -5.7124586 2.2080767 0.5992839 0.6992812 6.01401 3.3100648 2.615015 1.8333267 4.011681 -1.1192092 1.3263308 -3.3274748 0.37877154 5.4915204 -3.0471103 -3.0254922 0.55001366 4.447763 -2.9860137 0.22254583 3.153286 4.593312 -0.15210076 0.4842986 2.3517814 -1.15895 -0.09668189 1.1578902 -1.9369079 -3.6782923 -0.70544934 1.9423189 -2.8688533 1.1182355 4.381832 -1.3275437 2.0621653 -1.3490924 2.064717 0.41547072 0.6173606 0.4030812 1.1626861 -3.8679137 -1.4496434 -0.68182933 -1.3567635 -1.4420276 5.509469 6.0909705 6.047072 -3.9853075 -3.1794086 0.022318296 6.7714887 1.0221273 -3.9825404 2.0384235 -1.7345939 9.835832 -4.7018566 -0.57441354 -0.01673095 -1.939112 2.9725177 -1.2223482 5.2848473 -1.336346 0.4922229 -2.1873677 2.8541887 -0.8025133 -5.8144097 -6.312231 -0.13863999 1.4177849 1.6048244 -1.4667804 -5.2368383 -1.0187529 5.5237083 -3.5644734 -0.2966236 -1.8921015 -0.5517508 5.656393 -5.042369 2.4528084 3.0969498 2.39045 6.049135 1.3206403 0.9603725 -3.3193479 -1.0191845 5.836763 -8.054791 7.709834 3.545318 1.727257 5.3580737 6.27144 0.94496334 -9.7128935 6.006381 6.578041 1.0153315 1.686607 0.8093455 5.7771072 6.50017 -1.4992169 -1.5129244 -0.6684037 2.9404418 6.1196246 -6.876204 -4.94541 7.796276 -5.1785984 2.016701 2.2054148 -0.8955635 -6.1418176 1.30309 -1.9867129 -2.0506167 3.0860624 3.4373071 3.4629736 -4.4951754 -5.203666 -1.6668828 -9.58872 -4.3162713 1.1775488 -4.721772 8.216525 6.5095596 -3.0082004 -1.4298519 -1.9631869 1.1594465 4.478968 -0.6949055 -0.2328755 -2.6095052 3.3000574 5.851062 -7.214031 -2.3175504 5.756328 1.2794553 -3.186348 2.398902 3.8897202 1.0480485 -2.3121457 2.2719588 -2.515021 3.463651 5.661279 1.9520413 0.6981013 -3.0786662 -4.232936 -1.4102564 -1.0685344 -0.81964076 1.502846 1.3098615 2.1366935 -5.1560836 0.78895354 3.1918707 0.4063243 1.5444392 1.7979307 -0.025008574 1.774983 5.559428 -0.3732214 2.4962456 1.3755538 0.80788004 3.5376124 0.64869255 -2.579848 -1.6561928 -0.8477419 -0.72349983 3.5962667 -3.0812728 -6.005377 -2.812993 -6.0693626 -0.6040319 1.7146417 -2.7393534 -1.8160671 -0.13694444 -0.6375478 2.8642077 -0.83492154 -2.3559341 -0.34488747 2.9251218 0.4793663 1.7453319 0.38988265 -1.2638335 1.0082592 -4.9881325 -4.14567 0.12199752 -2.6548684 -2.362901 3.8772104 1.3248262 -5.221657 2.78051 3.974799 4.810566 4.9759016 -0.555039 -2.6067615 1.2386178 4.1236 -3.7230034 -0.123298965 -6.5592117 -1.624764 -0.443779 -4.2921314 1.6803584 -3.5983212 -0.5157657 -0.9588721 -1.4697286 3.2618396 2.859355 -0.015137646 -1.5904009 0.7333012 4.378031 6.3729906 -5.3535357 -1.4502116 1.1448029 -1.2031341 -1.6001432 -7.637619 -4.661808 -3.7535725 2.5569994 3.2725198 -2.998191 0.9738046 -1.6328144 3.851211 0.35366926 2.695599 -0.15450776 7.678828 -2.917859 -0.4487837 -8.1097765 0.9532112 -0.030909367 -1.0868026 4.4004903	Levobupivacaine hydrochloride (anhydrous) is the monohydrochloride salt of levobupivacaine. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It contains a levobupivacaine(1+). It is an enantiomer of a dextrobupivacaine hydrochloride (anhydrous).
6432767	3.7284098 8.48667 -1.3587974 -3.3650846 2.8590958 -6.3043337 -11.822847 4.1345797 -8.5214405 4.82226 11.474662 -8.609795 1.3951733 12.319867 6.7890325 -6.359708 5.0868263 3.3766692 -10.593276 4.6029515 -3.815268 -2.236901 -2.3297846 -5.5098534 -0.542085 0.52997077 -1.2961591 9.330655 -2.2849748 -9.091439 -0.97929204 -3.506272 1.3568968 2.6067855 4.1372557 4.471564 4.2160616 3.2290695 0.11470239 -1.5394394 -2.6836305 -0.54353154 4.383182 -4.0985947 -1.5005902 0.98624754 7.3686457 -4.5222273 0.3656737 -1.787454 7.3171134 0.29571873 4.4189672 3.3345768 -4.980771 -1.4430419 -6.2212033 -5.3512383 -3.4809775 -1.5730754 1.5547727 -2.3365443 -2.6732118 3.422371 1.3995644 2.9243279 -2.0744407 -1.7437677 -2.653646 -0.07995776 2.733776 -4.133258 -1.5519361 -0.5345812 -1.5408098 -2.4580839 -5.2404766 10.904307 7.589719 7.8516407 4.993987 -1.5588677 2.220774 5.2058363 -3.0284436 -0.47065282 -0.4120687 -4.819953 11.0325365 -3.6493971 0.34264547 -5.2689915 2.070953 -2.1366985 -0.008931123 3.1777616 -1.8733855 1.2399135 -6.001585 2.3327692 -2.3132017 -5.9704156 -5.1607075 1.083822 -0.6546817 5.921579 2.7298608 -2.9397404 3.6477892 2.5979471 -3.36386 -0.7882236 -7.685854 -6.585749 6.34441 -1.7784272 -0.41593742 3.0713654 2.411685 11.031994 6.6635947 -2.355016 -2.0069735 1.5621543 10.045469 -13.294841 7.630179 6.7492566 0.64721733 5.1867347 5.758551 -2.5821824 -8.789178 3.698955 9.20422 4.293587 -0.77094066 -6.0516376 2.0765824 7.6235943 -2.3260622 2.8432202 4.2246113 3.5721593 12.00104 -6.717162 -3.9790251 5.0898857 -6.079953 -1.4704841 7.947881 -7.1847777 -13.1291685 2.7027502 -2.626878 -3.3373203 -0.6814902 1.2622364 4.890789 -7.117009 -0.75804293 2.0752516 -4.45502 -4.7663217 9.097445 0.20983319 11.445303 7.132743 -2.4960637 -1.7869781 1.8197533 4.250586 5.66024 1.2081443 2.11654 0.40478125 6.7529616 -0.5227725 -6.9618325 1.7570484 6.690009 0.8400954 -8.6035795 -6.33146 3.1037965 0.974551 -10.567229 4.1466684 -3.1111813 -0.36551595 9.604186 0.48916236 -1.2953129 -0.8229443 -2.1830118 -2.0434258 4.4994807 -1.5447478 1.2254962 1.8096886 5.288793 -9.56002 -0.36548027 2.0367694 1.5014758 0.02863048 0.9470437 -7.878636 6.825524 -0.09260033 -2.657561 7.9085174 5.565077 0.052606247 5.3949904 0.3210271 0.7224802 0.5326038 -3.3128693 -3.9656224 4.1106286 -6.78488 -7.976191 -5.8317018 -7.565477 0.55818677 4.047922 -6.0090003 5.4922156 -1.8743255 6.0962086 8.898889 7.24323 -1.8758521 -1.6530026 -3.414782 -3.0446312 0.70815736 -3.4045649 -5.4030104 -1.0403346 -9.889829 -6.984647 0.5111979 -0.93476874 1.7908214 6.058239 0.7859309 -6.7668166 4.0382023 3.02092 10.8286495 7.6754575 -2.1050756 -2.5153012 -2.7194347 5.347012 -0.75571203 -4.9674954 -13.303727 2.5144541 -4.403433 -7.7380223 1.9837478 -5.732171 0.41750962 -0.39778924 1.3301736 3.1040063 5.924938 2.566792 -6.0796356 2.3602293 10.751459 7.3344016 -0.6363986 2.9441385 9.370394 1.0100305 -2.6599112 -9.516412 -2.9854584 -5.02163 8.857238 4.894649 0.49617305 4.2344975 -1.9647981 5.9954033 4.0149655 2.3905134 5.0217323 6.689159 -3.2215884 6.4723196 -3.6889913 0.92156655 3.1271281 2.7147348 3.5673249	C3-oxacyanine is a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a member of 1,3-benzoxazoles. It contains a C3-oxacyanine cation.
86289163	5.1509542 9.384185 2.2989466 -7.3427663 -2.7232072 -6.274417 -8.043167 0.9123308 -13.698987 9.683932 17.152184 -7.4433517 5.9094734 1.6356795 1.9359977 -4.8642526 5.9727874 8.104605 -13.300647 2.6631913 -1.0355289 -1.0850788 1.0518761 -11.191067 -6.3761883 7.514462 2.5966718 13.995151 -5.515594 -7.292 -0.49685693 -8.410068 -5.164325 4.9475985 17.086987 9.01989 -0.23682785 12.2033205 -0.1865336 8.296218 2.7037337 -13.2956705 -2.453902 -1.5290407 -10.314522 4.086136 -0.38181856 1.8827388 -4.3536596 4.960228 11.539233 7.602572 9.978573 8.238468 3.541267 -7.277797 -1.875213 0.662926 0.32141638 -5.0113497 0.7425767 -11.903234 -2.1917067 14.9828205 4.654251 1.3202946 2.5727057 -0.4932052 6.311811 -14.012058 5.798881 -3.3352592 -4.6868954 1.2337905 -1.7349536 4.5863624 -3.198049 10.172973 5.248853 2.662095 -4.441016 0.7293356 3.4915257 13.776536 3.1138952 -0.46510693 -2.6396613 -0.35268384 12.154738 -10.925845 2.796773 4.8821 10.490568 -4.2130766 -3.774125 -1.3246802 -1.1886749 1.5554101 2.1905754 5.6204123 5.6013265 1.2530816 -6.7013545 -1.1574478 -11.212342 7.843305 -0.34117115 0.89643395 6.5695767 9.311538 -5.958973 2.2298675 -14.324946 -6.4944086 -1.1329137 3.4253964 -9.621991 9.380666 8.614905 11.195817 18.845005 -0.24520296 4.881646 1.0742517 12.223009 -23.925714 11.378119 17.126913 -6.087276 13.498088 12.629536 -11.227626 -5.3559203 2.6942143 9.878933 -5.2972474 5.786396 -0.5838198 14.188574 5.102494 -3.4088042 0.12229671 4.49517 6.0011744 10.872828 -18.66868 -4.5403643 12.815708 -9.236554 -1.7234186 -1.3797231 -2.6668856 -12.7993 2.1527026 -3.598537 2.0618 -0.4316275 10.466251 17.490583 -3.792531 -13.468381 8.063665 -1.4951346 -6.528753 12.760879 1.3533572 1.3197062 13.515747 -4.105204 7.547739 -0.20592496 8.391082 -0.9162178 5.0885124 0.5181745 3.0249653 14.172688 2.941404 -8.119429 -6.362317 1.0092224 4.3598514 -4.9047103 -0.19455138 9.455273 2.0527856 -5.4358554 -1.8218234 5.6572657 9.522637 2.4644885 13.564653 0.82675433 -1.763512 2.5742261 7.7154455 7.897091 5.63711 7.7972326 3.4162443 -0.62044966 2.5221348 2.9901807 -0.16989705 4.792813 -7.396404 1.3107929 -6.5687904 3.5967212 -3.6499321 -5.838348 3.4258988 10.107649 -12.342125 5.655027 -5.6015477 1.579087 -10.170415 6.913947 -5.4046044 -5.0618095 12.466038 -8.264427 4.3155966 -21.055656 6.7019997 -9.997306 -3.4013786 -6.92604 6.696768 6.4649405 1.9486554 -1.5323567 -7.2262707 4.220398 0.73068064 13.568106 -4.1529846 -9.983023 -7.1631217 -2.7715664 -2.1380825 2.1925015 -3.231255 -0.59551126 6.3483615 -2.5698447 1.4686801 -5.3257256 16.396027 11.819212 2.3535442 -2.0192099 2.5416844 5.9592476 -7.1395044 12.6702 -3.1595235 -12.152935 -8.39879 6.7136564 -5.925796 -5.022097 -5.5333176 2.6571426 2.724797 8.45601 -5.948304 11.48407 -3.034397 -7.6233215 -2.37507 0.7366607 3.9881983 -3.785251 16.43068 -0.007984906 2.8392909 10.040097 -6.793221 -9.24019 8.2897 -5.1667843 2.326325 9.407491 11.079652 2.3236852 -6.605386 8.302447 9.755822 6.5483594 2.8078074 6.068187 -1.1095325 5.7300463 -1.0615425 3.316276 1.3867273 1.2645825 1.9169301	(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoate is a hexacosahexaenoate that is the conjugate base of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid.
9896928	4.317095 8.525264 3.9469805 -3.007668 -6.534908 -18.102318 -1.2550812 -0.45347643 13.768098 13.868847 8.608506 -10.963758 -9.822894 19.402552 8.096438 -2.1272411 22.048214 -9.840999 -32.2518 10.428268 -7.43432 -24.54306 -15.072147 -5.9175043 -19.158798 3.819174 1.9771051 24.48525 1.1119533 -11.621825 3.3391497 3.416414 2.4094365 14.191247 27.73945 -0.08573468 -3.174191 13.055535 -3.8120077 -2.022245 -14.769981 6.351018 12.002391 -5.57277 -6.947493 -0.4978538 1.5723329 4.784043 -1.2735903 22.60918 11.805798 -10.058781 14.689973 1.2046543 16.464142 11.117295 -4.6486416 14.412068 -4.4344945 -5.252651 12.854751 -14.653271 -0.9050405 21.537542 -9.039036 -5.0093946 6.877297 5.8392797 4.4706945 -12.280212 -6.1229672 6.2242465 -18.84105 5.5018964 6.12188 -7.80509 -13.88165 20.523157 2.946322 2.7710295 -11.022437 -6.0059934 -4.9409485 10.513617 6.4876475 -6.73213 13.017818 -3.660836 16.794466 -6.290507 4.0477476 -3.3323805 -0.90419114 3.922688 -1.2504597 1.2643334 9.073541 7.955419 -2.5839298 -6.8852715 10.524364 -9.235786 -16.424583 1.6150283 12.530762 12.046412 -7.736338 -5.7879105 -0.61574143 14.705399 -15.399975 10.350183 5.1817145 -5.992948 17.253191 -15.183885 -5.3502684 2.879402 16.011377 16.897116 12.378849 7.318453 -10.419576 -4.4455256 12.604146 -31.600676 22.917048 10.63875 -15.597094 18.208254 1.3154801 2.8008337 -21.09506 16.062832 27.464779 8.553189 8.187988 3.080519 24.946115 19.930174 -16.82399 -0.23850067 4.6890593 9.45347 21.299303 -18.043623 -15.685256 19.256771 -19.629074 2.4319582 1.1531599 -0.30623767 -18.015953 9.187517 6.273939 4.715142 18.71694 15.686098 27.918055 -9.597475 -21.973177 4.4425645 -13.100919 -7.3498945 -10.320886 0.10311586 33.633198 12.094719 -15.831072 -4.2045364 10.862906 19.108562 5.661384 -0.6582676 -6.42819 -4.435027 11.816234 19.150223 -5.841198 1.7057376 -12.445393 5.6406507 -16.618334 0.36580816 8.426185 -2.24904 -2.9683495 -6.5804253 4.312763 -0.16445649 12.9818125 11.411138 6.919289 -3.1100235 9.120048 10.2365 9.04694 -1.7877357 4.027306 7.703918 4.633313 3.900567 10.666185 19.280579 7.7877154 2.5835607 2.8078146 -2.7737627 2.3111148 11.317591 1.9987698 -1.3797361 -15.019705 -13.066124 -1.0613143 9.6933565 0.044238627 -1.0570148 7.961475 -2.6165361 4.181169 -5.5083385 -6.364191 7.6692605 -4.897555 -16.574884 -13.5199 4.7364755 7.0630045 10.408255 0.73048997 3.233125 6.115723 -2.3176355 -1.0978469 4.5072126 15.504952 -1.810134 -15.855303 -17.621988 -8.856527 0.3645962 -5.7307887 0.29122853 0.76048946 2.7805598 -0.80454254 0.15120687 -6.9232354 -5.7038665 3.796463 5.4410644 -6.695481 6.8320584 6.3452106 16.518686 5.326578 -17.872232 -4.9977465 3.8049347 -15.675927 -2.6640446 -4.86086 -1.1591994 -2.1148067 -7.369183 10.208505 2.8118112 13.2239275 -4.806909 -0.78290856 -2.3922236 -1.839083 9.877905 20.962189 12.922788 -5.4090996 -3.127002 3.7671614 -1.2208351 -12.5839615 -4.2045016 -1.9138328 -2.0797338 6.6885486 -13.450422 -18.851467 -5.311406 22.45012 10.475204 9.324303 -5.8879533 30.618893 2.6423316 -1.6261163 -25.991835 0.47750878 -2.2660203 9.410304 9.701163	Ginsenoside Mc is a ginsenoside found in Panax notoginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinofuranosyl-beta-D-glucopyranoside. It has a role as a plant metabolite, a human xenobiotic metabolite and an antineoplastic agent. It is a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane.
86289207	-8.833053 30.441202 13.645866 -6.6309743 -3.9314604 -65.996445 4.460547 -1.016633 35.702507 13.31611 0.6417562 -15.921899 -33.554028 20.510763 14.914692 -7.008734 18.23607 -25.396753 -81.09074 39.651676 -21.57077 -50.61646 -37.968792 -17.69516 -28.686863 9.783908 10.195743 22.633297 4.5292783 -20.232996 10.51387 -12.158583 6.761089 29.975988 56.767883 1.9510384 -17.033098 36.099846 3.2028975 0.83731014 -37.705013 14.063264 -4.158236 0.7874813 -11.438975 -0.9514231 -4.8794985 26.094543 -8.271933 69.22272 24.538597 -10.207169 31.328161 5.497794 45.3758 4.028507 -9.774571 36.58389 -12.73108 -8.601746 15.099498 -26.866066 5.650626 25.999578 -20.726198 -3.60002 19.641966 13.453703 -1.7593788 -22.451532 0.19762807 17.365084 -32.659866 12.729143 0.07280472 -19.506054 -52.15826 39.269848 -0.9137289 11.400039 -32.97864 -24.014116 -14.846588 11.291517 21.575247 -11.743582 30.435457 10.7794 31.582872 -10.35845 -1.9397839 -4.871183 -3.9758348 10.238346 -5.407913 -9.988105 24.781162 8.931467 -2.6152623 -11.622065 33.691048 -4.4111834 -45.557095 -5.653529 30.612457 12.862845 -7.622652 9.126037 4.0444546 16.49583 -23.47594 17.132538 12.398464 -6.9408164 51.165077 -30.96997 -18.898634 18.223703 34.402164 25.994974 27.079134 14.402468 -41.674442 -11.481483 21.903208 -62.279793 50.760372 31.449352 -41.465195 25.068296 0.071204424 14.661086 -44.12427 53.073814 72.71148 12.371584 14.995044 -10.309221 55.64197 43.07116 -28.031834 -2.3163798 12.297953 17.321444 71.32001 -31.55706 -24.923336 53.29865 -38.92499 6.8722405 25.384974 16.36737 -33.64663 13.165548 1.9910148 20.574236 63.369526 36.55779 62.462234 -15.339862 -58.741684 0.3306965 -28.621891 -2.0849533 17.744728 -8.586819 92.75869 21.07581 -35.472767 1.0149864 23.950459 35.1929 27.773191 -11.011293 -12.974711 4.3140526 47.729183 45.784027 -13.610686 -7.930403 -35.441196 3.110286 -35.87584 4.8196964 6.3546867 -9.810589 10.709419 -22.698847 15.561371 -0.0577162 22.913692 20.883543 8.4885435 20.919836 4.150683 25.134338 12.265305 4.8001366 8.2210455 7.0874534 4.423293 -1.617879 20.487638 45.778866 20.448954 -4.166345 -5.964531 -0.8980309 -0.9329537 26.879187 11.300708 -8.22858 -25.63458 -13.180121 -13.947131 26.23359 -8.373096 0.16956136 18.45321 -17.94257 -6.0932765 -2.5627258 -1.6909487 35.26785 -19.914558 -31.485184 -31.017437 15.853776 11.167933 18.877262 1.2780027 9.8347 8.497728 3.45537 -2.6542945 1.5110759 35.224518 0.2598803 -47.83356 -24.910538 -9.322111 -4.7252793 -2.4199882 -7.8451056 31.999014 5.644224 1.4394621 -22.03115 -10.459869 -5.982347 16.251087 11.231432 -20.778194 20.629105 21.552868 23.826033 2.7536342 -47.824043 -19.480434 14.295621 -23.924984 -22.663805 10.99077 -2.968322 8.370996 -14.48684 24.640203 15.918837 34.118965 -11.148176 5.423567 3.2564838 -2.2814038 2.668572 52.68808 49.51984 -6.476625 -22.927275 21.610598 20.082172 0.51552594 -7.148208 8.361969 3.0698652 34.91359 -29.470032 -24.190405 -9.860604 41.555264 10.458742 18.050583 -24.084667 61.574 -9.576993 11.016614 -53.403866 -9.934522 -15.860906 30.660772 15.021846	Beta-D-Galp-(1->4)-beta-D-GlcpNac-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNac-(1->2)-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo is a branched amino octasaccharide consisting of a linear hexasaccharide chain of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->4), (1->3), (1->4), (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 mutant of the core oligosaccharide of Neisseria meningitidis.
91828303	9.535122 21.042324 7.8208656 -11.064197 6.775379 -25.592836 -5.658148 18.558 2.2473867 15.934299 20.150824 -16.681824 0.06973255 5.4519625 5.059414 -13.072162 5.9780574 2.6353302 -34.66242 11.267985 -22.525938 -20.376366 -18.030634 -22.60482 -17.750526 11.498997 5.1603475 22.152945 -11.120413 -18.557545 -1.5281484 -5.8560886 1.6671838 17.914162 22.632723 11.659941 2.1559482 25.653069 -1.1076035 9.649885 -14.064077 -5.3543153 -3.7664292 -9.105684 -22.048342 2.6311212 7.364267 0.70362604 -5.207114 9.840592 26.00928 1.0323846 17.158783 13.546413 20.211298 -9.178466 3.1791005 -2.9863896 -8.369464 -13.28231 5.32207 -16.787764 8.464877 18.760992 -0.19668187 -0.21832721 7.7574406 0.94277394 8.044775 -0.50436556 1.8324153 6.646497 -21.821255 9.373618 -3.0542407 2.8042436 -19.960833 10.189898 7.8335476 6.648013 -11.491071 -12.048292 -1.0910584 11.623486 3.8231218 -2.755623 12.758875 9.809732 21.134647 -12.100769 -2.881668 3.0003066 10.405451 2.631255 -8.407108 -0.20030522 15.886302 -2.1772034 7.851732 6.439531 11.959022 10.143105 -13.382859 -2.3059182 -8.0392 -0.57839376 1.1608777 -2.8465097 10.585549 26.022865 -20.67482 -2.4315774 -17.685389 -3.4326744 15.209671 0.87449396 -4.157202 2.6864114 16.697752 17.964798 26.065346 -2.1247106 -25.373201 -1.378052 14.374473 -32.10933 32.21934 21.991673 -2.3915305 24.857265 18.936996 -4.634913 -19.480934 20.469868 28.117914 0.27608863 10.022668 0.612071 33.387623 16.25761 -3.3264484 -5.485582 4.0437913 19.339684 31.268032 -30.600859 -6.5887566 31.017466 -26.014002 2.9802556 15.012705 1.4633648 -26.396782 2.4137058 -7.5960097 6.4871387 19.762768 24.714201 30.154295 -11.721264 -19.935497 5.112107 -22.011732 -14.763859 13.587916 -12.029816 28.021734 17.087831 -21.367594 3.141552 8.802997 16.591303 10.79747 -5.701135 0.470581 -6.6282935 30.272118 12.358505 -4.6862926 -11.917145 3.1219816 0.4131213 -9.918684 -2.7038608 15.608619 2.9328349 -5.4266243 -2.7609143 5.6835914 4.2920513 15.428909 19.85996 1.454669 -3.6531632 -7.8984804 5.6502476 4.678183 0.23252618 -0.1178821 -0.94280154 -13.107223 -10.979166 12.879999 18.383453 3.5192695 -0.1602897 3.3350272 -2.9975162 13.77098 13.374727 -0.431665 2.8949852 3.4602273 -2.353421 0.6068884 8.958135 -7.0781727 4.0989885 17.45125 -2.1299524 -4.201089 -2.2504344 -12.595862 9.991533 -26.016844 -8.099111 -6.80782 -0.023142755 -2.662407 1.0603856 -0.23564371 13.859376 -8.257568 -9.736043 2.6774251 2.0439248 24.318926 -5.942328 -5.0802484 -5.4558115 7.0103917 -1.1156129 -0.3282041 -8.188842 13.595504 0.6025652 3.9445775 -6.4747934 -5.8643346 4.405139 18.142492 7.3964763 4.9217224 0.66426593 -1.5678375 5.876523 9.675906 -21.960505 -8.434786 -7.7591977 0.8281112 -12.17288 -3.6577237 -5.7183347 9.646781 -3.137484 6.57101 0.753843 13.973645 -8.471792 -3.1922843 4.5367336 15.821907 1.8050115 21.399942 11.100513 -2.5839014 -14.394022 3.9465942 0.9334799 -1.2577624 -5.453451 -10.530505 -0.91496056 17.51684 -5.27624 1.1573746 -9.628465 11.578554 -1.4521171 21.391174 2.1351137 16.928518 -6.641428 6.6159577 -19.223751 0.43523148 9.484274 7.5595493 10.490198	(7Z)-3-oxohexadecenoyl-CoA(4-) is a 3-oxo-fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (7Z)-3-oxohexadecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (7Z)-3-oxohexadecenoyl-CoA.
132282074	2.1887457 3.323765 1.8492231 -4.6891575 0.25297353 -7.6043377 -1.457617 3.5293405 0.89853513 3.5485077 2.2155862 -4.5976195 -3.0090692 1.0504749 -0.3204754 -1.9328424 1.4744647 0.80203974 -12.383039 3.0550537 -6.1131124 -8.570582 -4.1335382 -9.099403 -4.670087 5.7392125 0.9452649 7.942596 -2.4097831 -4.781642 0.23472139 -4.1370993 0.6923249 6.124413 9.630281 3.1010034 -4.1947565 11.951389 -2.5381916 4.495537 -6.2065105 -4.116377 1.1514097 -0.21718097 -5.894273 -0.4485295 -1.2616519 2.2206614 -0.46311393 9.067137 6.3209004 -0.4729114 6.718806 2.6415439 7.0116153 -2.838667 0.27348718 1.721572 -0.70835197 -1.151959 0.01882562 -7.153463 0.04026161 9.271294 1.9095932 -1.1821235 0.8148326 0.6131127 2.5184057 -4.816161 0.23845637 1.3327425 -6.554061 4.6598864 -1.4120939 -2.2739234 -5.901502 6.6134067 0.31378505 2.3544817 -8.128427 -4.754388 -0.5253252 3.9722703 3.210553 -1.9620861 3.4926968 2.5742583 8.400715 -4.315395 0.2648682 4.5730424 2.9855442 -0.16095091 -1.4492983 -1.5332291 2.9974122 -0.7603991 3.2405725 2.0480475 6.117687 1.421922 -6.080614 -1.8227608 -1.7039464 5.170156 -0.47374564 -1.1751775 1.9320519 7.7034135 -5.7288837 4.3076954 -2.7057693 -0.49935222 6.278301 -3.8735788 -0.6642785 2.729767 6.467998 6.7741895 9.413682 2.395827 -7.9466653 -2.2581825 3.4017162 -14.948843 8.672948 7.343255 -3.6948574 5.2463264 6.2923098 -3.937136 -7.3834214 6.98793 9.779112 0.950305 5.235187 1.1783342 11.892106 4.286714 -6.171948 0.9016751 0.11153294 4.7081146 11.845342 -9.7751875 -5.7723656 12.0893545 -8.217866 2.0100121 4.660518 2.1359053 -6.412368 1.1144125 -3.9412208 4.0109854 9.837567 8.709521 13.363967 -2.29286 -12.674907 1.6180885 -6.089284 -4.521781 4.6279736 -1.0719072 10.850124 8.786825 -6.682391 4.1854377 5.1218786 8.011372 0.8430677 -0.18971264 -1.9432062 -1.1383649 11.491207 6.803363 -7.0851426 -7.755877 -0.66765404 1.3556615 -6.5097737 1.4698417 4.5097165 1.1911668 -1.5408276 -1.7393051 3.3107982 5.5260844 4.8857102 10.059686 -0.97336227 0.6024207 -1.3005869 3.258918 1.0230078 4.892037 3.9292903 1.6840296 -4.968082 -0.46516463 4.7253013 7.541602 2.644635 -5.1162224 -0.32972914 0.364543 -0.6945862 3.1908655 -1.4709512 -1.9283468 -0.7132502 -7.2813816 -0.38907194 1.8988818 -4.5972447 -2.0085406 4.5680566 -3.119409 -2.000476 2.4351366 -3.624264 5.315936 -11.936483 -2.2328596 -5.2582626 1.0696872 -2.6399596 4.050302 0.2528712 1.4807398 -2.5386584 -2.1241565 -0.610618 0.9028273 10.924442 0.035592213 -5.692304 -1.5820332 -0.76399696 -2.439022 0.49712467 -1.4068996 5.1496015 1.8317432 2.3573034 -1.9038557 -2.6030514 1.7042445 5.7265844 0.4868983 -2.6024942 3.2216494 2.3361993 1.2334347 4.8536315 -9.217093 -5.5389643 -1.9408433 -2.0128987 -4.8611956 0.09014894 -2.7659407 3.4651337 -1.4043536 1.8822887 -3.7714095 7.1918273 -2.2580528 -4.00204 -1.1087571 3.30779 1.5338452 5.267983 9.210159 -1.7866148 -5.550579 3.5395088 -1.1829436 -3.2073894 -2.8160965 -0.8763586 -2.4214895 6.645579 -2.175937 -1.4537305 -2.2333844 7.5743704 3.4144187 6.0442195 -0.9116001 9.425365 -0.6904246 2.4761415 -9.442055 2.645264 -1.4892433 5.191607 4.978325	Oscr#20(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#20, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#20.
6083	1.1607895 10.774635 0.8279971 -0.95901126 4.0742807 -14.46439 -4.4990335 6.94824 7.425982 5.469346 4.948151 -9.908083 -4.0977464 10.156435 4.659795 -1.5212047 2.869881 -2.1970265 -18.658627 6.9483247 -7.7768292 -7.066334 -12.384656 -3.1482117 -8.007555 1.0654864 -2.7267573 5.738109 0.807861 -7.008133 2.3893342 2.8388577 3.3445892 3.6689708 11.371697 0.16420381 1.0341845 6.994741 3.4621155 -4.3353596 -6.989517 2.301241 -2.8017492 -2.0926204 -6.6576505 -0.14885627 2.9481535 0.95540124 0.6773156 6.049411 7.5641685 -2.5555463 5.0968747 4.4493837 7.562717 -2.3014536 -1.5130787 -1.5541942 -5.015636 -5.634582 1.0544398 -4.441681 4.192899 4.3205194 -4.7986946 -0.041451894 0.79056907 1.8725432 0.85797435 1.7987403 -0.06329355 1.4079673 -8.078395 2.2402732 -0.5606586 1.4052031 -8.349626 7.805648 1.9996814 3.383446 -1.5262222 -4.421922 0.8550347 4.404627 -1.0528263 0.5143156 8.54311 1.5675511 5.743896 -6.773621 -2.4926114 -3.6910224 2.459567 -1.8122452 -2.522714 -1.0842974 5.84094 -0.5090205 0.38892278 -1.6432477 3.0159564 1.3309155 -8.772843 0.45840505 4.1058216 -1.3185029 4.2483954 0.24838701 2.8754163 7.049842 -6.282256 0.1245488 -1.6229796 -3.4311366 10.655153 -3.5917616 -0.2215819 1.3865453 10.005232 5.975199 8.948457 -1.1869391 -15.30502 0.08758265 6.91815 -8.403267 15.278664 5.693637 -3.5644636 7.6996813 2.4677794 3.0887237 -8.967992 9.969542 16.772184 2.2340043 5.0181336 -2.3587477 11.110359 9.988973 1.0465106 -1.9187078 3.7779715 6.319696 13.065997 -6.0076685 -4.5514364 13.18146 -12.435897 1.8262697 10.142403 0.018289596 -14.007436 0.33622918 -3.0420496 3.2159097 11.74551 8.373607 10.452189 -5.5308676 -4.524785 -0.7767849 -11.514789 -3.1926975 2.6031804 -7.45116 19.486946 4.124865 -3.5828366 -2.1534293 3.4684079 0.49514303 9.651313 -5.673785 2.0712168 -1.3019261 5.8683524 0.2243607 3.9916263 2.9645743 -2.7810385 -0.5356913 -1.3100975 -4.3691287 8.463438 -2.17251 0.37659353 -3.76336 -0.660625 -4.6481066 10.471919 0.9927801 0.37982973 -0.88607246 -3.1602957 3.516984 -1.9908314 -4.4143 -1.8519996 -1.7148709 0.71602666 -4.3340945 6.274441 7.5702777 3.3689086 2.7599933 0.84117836 -5.031852 5.914646 6.869521 2.6549935 3.5256395 -1.1536307 6.1853504 -0.8567998 7.853434 2.0209208 6.046732 2.8223004 -3.3959057 -1.7093691 -12.988418 -3.5043986 2.9929485 -4.792339 -7.363705 -2.4124594 -3.5589812 3.503182 -4.312788 -1.0147089 5.2821064 -0.16032538 0.76928645 -2.2685597 1.0388808 7.678283 -0.9054847 -2.0252004 -3.3537748 0.31437844 -5.237216 -4.3042006 -0.26380032 5.689679 -0.1761591 0.24146551 -4.747125 -0.62070316 -3.53987 4.599145 4.42669 2.7639663 0.4659416 1.2320141 6.97598 -1.6179166 -12.491497 -4.200241 -1.8220527 -4.8742633 -2.8174174 -0.050638318 3.379716 0.5476843 -2.8268209 2.4498603 1.763229 0.1826291 0.41733676 0.9730745 4.3297963 4.7106147 -2.5014913 12.598459 3.2591846 2.4271848 -5.9812937 -0.3446708 2.7173648 3.1491895 -5.1907606 -1.1615118 -0.17544806 3.4021714 -8.773225 -0.76916474 -5.321784 3.1249185 -3.7749975 3.6038902 -2.2741477 7.3862047 -3.6853073 1.2660584 -6.320897 -2.3969305 2.0502725 0.8509535 2.5991406	Adenosine 5'-monophosphate is a purine ribonucleoside 5'-monophosphate having adenine as the nucleobase. It has a role as an EC 3.1.3.11 (fructose-bisphosphatase) inhibitor, an EC 3.1.3.1 (alkaline phosphatase) inhibitor, an adenosine A1 receptor agonist, a nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is a conjugate base of an adenosine 5'-monophosphate(1+). It is a conjugate acid of an adenosine 5'-monophosphate(2-).
5281426	-1.4163566 1.9260094 -1.1756883 -1.5003934 0.7089912 -4.9186893 -3.541484 3.130012 -1.516688 1.420007 3.9162402 -4.813079 0.6705297 5.7659225 3.4764419 -1.5311141 2.217324 0.7495506 -6.4643126 2.3231702 -2.9443817 -3.0625615 0.5861589 -3.5923913 1.6761221 -0.6075833 -1.3481308 4.26747 -1.9611009 -2.3924806 -0.84945875 -1.4364455 2.5305855 1.789864 -0.20343775 2.4547734 1.2761048 1.2595944 0.30338365 -0.25314897 -0.85267097 1.3106617 0.93747026 -3.7242088 0.25915217 -1.310204 5.1918163 -1.8100328 0.07361107 3.4073265 3.880877 0.6600389 1.715713 2.036004 -1.6935439 0.24373513 -3.6332061 -3.759118 -2.0165007 0.44425026 -1.9844248 -0.82860625 -0.8148105 -0.2108384 -0.762832 0.3746699 0.2942915 0.90458465 -0.51658237 1.8654615 1.4218402 -0.16021913 0.40510023 1.395052 -1.6315784 -2.1010559 -3.5389419 5.619331 3.954085 3.68907 1.2981074 -2.6965623 1.1702111 -0.7046813 -0.23049691 -0.66577256 0.5526234 -0.9456174 4.7916727 -2.140705 -0.50090575 -4.5978127 -0.8937231 0.16366404 0.7946577 0.0762413 0.15004386 0.37168944 -3.7668984 0.06853981 -2.4548435 -3.4670029 -3.5555682 -1.4088515 2.7926748 1.208043 0.07131 -2.9075105 1.8264606 -0.5258709 -3.16206 -1.496829 -1.4292022 -0.4520851 4.482475 -2.2672374 1.4997745 -0.92473805 1.1820012 4.224458 1.7125521 0.0034972131 -3.149587 -2.3947945 4.7475686 -3.673004 1.959353 4.3684707 -1.2551323 1.1620531 2.2204795 1.1727834 -3.89262 0.11959783 5.031615 2.8829098 -1.2342418 -2.696426 0.602962 3.9259698 -0.95976293 -1.149804 -0.39560452 3.7533395 6.6538672 -2.7874677 -0.20994109 0.79852784 -4.180005 -0.42878416 5.644166 -2.6373289 -7.543877 1.4532667 -2.2990897 0.4818649 2.2216804 -0.10289566 -0.33571064 -4.825035 -0.09407308 -0.49240246 -1.4195663 -2.4195428 5.173843 -1.5403794 6.1306386 2.5475814 -1.9321744 -3.095308 0.29254246 0.74191034 3.842072 -1.0360281 1.6699481 -1.5158331 3.0659816 -0.7557838 -2.974203 1.814097 3.9831223 -0.969523 -4.9912314 -1.0435047 1.9408901 0.43463713 -4.048442 1.4868006 -0.87591624 0.42048413 4.51813 -1.5607318 -0.37412393 -0.096048996 -4.0542555 -1.2444391 2.6735492 -0.3141871 -1.8775941 -1.2911854 0.31341922 -5.9628067 0.96590966 2.2390084 -0.23979905 0.20238613 -0.17034137 -1.6785029 3.7143254 1.6952999 -0.9002435 3.6054351 0.7508876 0.5229224 2.387896 1.442215 -0.90853465 2.51462 -1.5782375 -2.4938445 1.0488244 -5.5811296 -4.518516 -2.8795846 -3.753687 0.121512175 4.389658 -1.4113411 0.972241 -2.9204402 2.3796418 6.255537 2.1165042 -1.3248758 -2.9348483 -0.5999689 -1.3108883 1.6596262 0.3681495 -1.9226395 0.65413857 -3.592108 -3.4716916 -0.14027062 0.40544814 -1.3185198 2.3196898 0.12044829 -3.3930013 1.2205402 1.243941 3.9072752 2.3126745 -0.26412752 -2.9646435 -0.14050159 2.1101015 -2.084345 -0.21115121 -4.8698134 -0.2805004 -2.2136433 -2.7832813 3.6688726 -4.511092 -0.64673483 -1.6689329 0.108552426 0.41466007 3.4933627 2.2197285 -1.6254576 -0.15707454 5.5876827 6.4323 -1.4593737 2.3819745 3.5408964 0.7791157 -0.3160988 -5.0133667 -4.343712 -2.513563 4.838122 2.3760262 -1.9277526 1.9682943 -0.5756598 4.48319 1.1308792 0.6757472 0.56709415 4.1762705 -1.4047818 1.2691293 -2.37082 1.2983696 -1.2289428 0.891017 2.0726078	Umbelliferone is a hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7. It has a role as a fluorescent probe, a plant metabolite and a food component.
71679243	-3.1345932 8.270432 -5.544606 -2.6945765 4.304529 -6.9979677 -13.060182 2.7773635 -4.757227 4.109636 7.3794217 -5.902935 -1.4549323 9.615422 0.57547706 -1.2154012 6.269593 -1.665626 -13.060868 8.386958 -12.184986 -1.6264082 1.0693219 -7.508346 -3.1891499 -2.2026768 0.7921246 5.1181006 2.2709398 -3.6023943 -2.2864952 2.9812691 5.387348 6.986018 -1.4926745 5.2887754 11.20915 2.177506 0.1908825 -1.9044796 -4.9023886 2.0873682 1.4315345 -4.981668 -6.224054 -5.564 9.635633 -7.522118 0.2475287 2.152815 8.579133 4.98723 6.120202 3.1874714 -4.0772877 1.849477 -0.19085823 -8.782187 -7.0563164 -2.8672085 3.2324722 1.0069181 1.0081156 -0.042139202 -2.291133 3.8010466 1.941955 1.0643 0.27786323 6.020955 -1.7360117 4.9463573 -1.817015 -0.15034693 -5.463731 -1.5067699 -2.0252705 6.281265 11.74671 5.8986044 6.518161 -4.14343 1.0006776 0.44747266 0.62370396 -4.1627336 1.5730644 -2.0135221 12.068419 -2.1979516 -9.104868 -14.073983 0.60745305 0.31306383 0.42355025 1.93826 2.7126315 -2.4015682 -8.524712 3.3929152 -0.15711294 -4.8528605 -2.7877333 -4.348575 1.6964004 4.1720214 0.37186533 -0.1157473 -0.091180585 4.337524 -5.8995166 -3.4786534 -2.3344145 -4.385907 3.0519283 -7.9420724 -0.67336893 4.418649 1.6987808 5.724186 6.233482 -7.396289 -8.630912 -2.171903 7.61976 -5.5595236 12.320225 8.368978 0.3581244 3.280394 8.887659 -1.5477333 -14.154945 6.9138274 11.8997135 6.7387714 -3.0152783 -9.529941 2.0544848 6.7811337 -0.15863217 1.4952675 2.2054863 9.172127 11.379382 -14.662188 -5.738781 4.6227374 -10.235118 3.177885 9.396021 -9.176978 -10.442385 6.0204473 -3.0693152 -4.738211 7.274243 3.5581892 0.04752908 -9.650326 0.40497673 -2.7742033 -6.0315056 -1.0439916 2.0029702 -6.9571056 15.312609 0.14873743 -3.3275895 -4.559811 -3.9522405 -5.540942 14.065647 -2.074014 10.225794 -9.103582 6.5741205 -1.8513453 -4.632398 2.8690636 13.813701 0.5441666 -3.4036548 -3.1983478 10.2176285 1.0921183 -11.340154 4.0649085 0.50756115 2.1356668 16.265524 -1.7337685 -1.343924 -8.13222 -5.1582685 -5.4379086 3.2709637 -2.690838 -2.7097397 2.2170517 4.8847423 -7.344384 1.6007463 3.4562793 -2.3408349 5.2586746 -2.9597719 -3.8894942 10.478161 4.641133 -3.6555724 11.172345 4.788367 7.6595225 11.436705 5.207365 -5.5960026 4.7005625 -8.389404 -2.7045195 6.421572 -12.908804 -10.939305 -6.817588 -8.990917 1.1000547 8.125635 -3.4349065 4.9734516 -4.5955076 2.4266472 16.95913 3.7001147 -5.217618 -2.0485866 5.037269 -4.357744 4.093504 4.2100983 -0.95837045 1.5963396 -6.396009 -7.3137884 7.546253 0.5846132 -3.5265038 9.482114 3.2526584 -9.615588 0.67527634 4.4917464 9.692658 11.662699 -2.8181102 -10.568082 1.3075578 5.9769707 -8.950142 3.0297763 -8.479932 -3.9823892 -1.0532812 -6.4756784 6.180289 -10.235378 -4.0033317 -1.8403478 0.8605268 1.3878511 4.2286024 5.2329626 0.016636714 6.624638 9.859093 18.911287 -8.450717 4.3284497 4.505068 -1.2393262 -1.324722 -11.188753 -5.308729 -7.5345774 9.985389 5.0622454 -3.1722806 1.4516091 -6.848841 1.3455595 -1.1911794 5.47179 2.9953027 8.628288 -4.932792 4.280608 -10.193462 2.332564 7.8235836 1.0339459 6.0714345	Pyraziflumid is an aromatic amide obtained by formal condensation of the carboxy group of pyrazine-2-carboxylic acid with the amino function of 3',4'-difluoro[1,1'-biphenyl]-2-amine. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, an aromatic amide, a member of pyrazines, a member of biphenyls, a difluorobenzene and an organofluorine pesticide.
56927688	-3.606521 5.5590634 -7.145869 -4.1925883 -4.170562 -9.959526 -6.286879 7.801957 -0.21616858 5.327608 11.376306 -11.2437105 3.7127075 11.397969 7.980005 -1.0931908 9.79562 1.3785937 -22.948227 10.409194 -7.760398 -12.778941 -6.783523 -11.03856 -2.083739 -2.6167083 -1.4509243 17.961205 -1.3679001 -8.080038 1.8307899 -9.40644 9.120558 10.51987 5.8524327 6.6302757 4.748496 4.3586063 0.08714154 -0.15202877 -10.829291 3.2240508 3.6513944 -7.6489477 -3.154052 -6.627971 15.83599 -6.4381213 -4.582701 12.770418 15.59962 -1.429187 7.966 8.467557 -1.0472958 4.1954603 -10.899343 -5.3982086 -6.1747823 -0.3713225 -1.937348 -5.464936 -2.766434 7.587031 -3.9263577 3.0509152 6.7588005 5.4265447 0.7319596 7.0520306 0.4083863 0.499307 -3.853609 1.9987901 -1.8930256 -7.344025 -13.481126 17.016104 13.771895 13.397046 -1.8076708 -9.048209 3.9000726 4.7274184 -2.0390587 -8.085247 1.9990624 -8.286471 19.57925 -4.9061203 -1.5814043 -11.058279 -2.422925 1.5799828 -5.475378 5.1146016 5.471047 -2.3514574 -11.225893 -4.159872 3.046076 -11.653774 -17.819593 -8.018765 14.846842 2.3357456 -2.5913544 -6.6173296 1.7657362 -0.043086644 -6.02952 -4.179654 -4.7454176 -0.48659563 15.36649 -4.9433026 1.6553627 -1.0709461 7.884476 11.2457 2.8189423 0.26281407 -12.822681 -5.945901 13.471851 -15.2449875 11.485977 12.119553 -4.7766356 4.702266 7.355486 1.2009121 -17.92873 3.4211183 18.032164 9.121166 3.1273546 -8.270693 9.44175 11.594478 -1.173281 -1.3714755 -2.3473651 11.150596 14.820314 -11.538023 -4.5006804 5.3491273 -12.546236 -1.5267992 12.969571 -6.850393 -25.630894 4.3377867 -3.507175 3.2991889 16.94829 0.23297513 -1.3803929 -13.080411 -8.831354 0.12546627 -6.186743 -4.350349 9.48369 -10.892506 26.88762 11.478566 -10.282309 -13.000267 -1.9967822 1.9199702 14.159653 -2.344053 0.8971373 -3.8067129 7.9789424 4.261829 -9.3341 3.4467993 6.2859387 -2.9935691 -17.395979 -3.6776807 6.236305 -1.1639609 -8.546088 5.088773 0.34364057 2.6561635 11.644041 1.9083631 2.0765731 0.4308746 -11.268532 0.88769525 11.235896 -1.1854079 0.6943654 -1.4779642 -1.6287287 -15.168432 7.5199995 15.030645 -0.23672858 -2.7122917 2.3459966 -3.7548196 9.923126 8.244458 0.36167952 8.468845 3.2915356 -3.6151533 9.556199 3.1704955 -4.899951 4.2126703 -1.2336625 -4.1852236 8.476944 -15.187356 -12.105161 0.11201465 -14.933444 -3.787481 8.727248 -2.0984707 -0.47872403 -6.5045257 6.7821116 12.221525 3.4120893 2.4103487 -3.0686738 2.8383267 -5.144453 2.8503487 -0.67141616 -3.9244628 -1.1326895 -14.559095 -11.137723 2.7789156 3.200897 -7.965514 6.584295 1.632979 -10.971428 0.94000345 7.616162 11.671109 7.1320996 5.853517 -9.129576 0.54433244 6.4597073 -14.5368185 0.7986061 -7.405185 -3.6522613 -8.6576185 -9.776699 3.3793514 -12.587449 -4.5696473 -1.7985346 2.5108736 7.323492 10.03939 6.291767 -4.8738227 1.972673 16.897434 17.929855 -11.025007 7.553044 9.86707 -1.6305144 -2.2970188 -17.354832 -12.745235 -9.807125 12.325598 12.512696 -13.229147 -0.43599388 -0.6919614 11.062366 1.926927 5.8365126 -1.9808003 14.815462 -5.791786 4.0615373 -13.483733 6.651571 -6.3974 2.79314 7.8541703	Ferrienterobactin is an iron chelate that is (3S,7S,11S)-3,7,11-triamino-1,5,9-trioxacyclododecane-2,6,10-trione in which each nitrogen has been acylated by a 2,3-dihydroxybenzoyl group, the six phenolic oxygen atoms being coordinated to Fe(III). It is a conjugate acid of a ferrienterobactin(3-).
12133279	5.987285 4.4699426 -2.4339468 -1.1350838 -3.0300584 -5.528142 -5.574413 -1.1594769 2.3427367 8.099908 6.1878753 -4.855745 -2.3775547 9.841192 2.6119258 0.58268636 10.544393 -1.5983735 -8.295852 5.540266 -5.7577863 -8.208765 -6.967803 0.9146502 -6.614343 1.6095036 0.063601315 12.697978 0.35283458 -5.127108 0.7851283 2.276464 -0.5866989 4.98699 8.835545 -1.0817556 -1.1617948 4.305076 -4.024465 -1.3846323 -4.5665226 2.9081643 10.4137125 -2.021704 0.1606233 -2.8751717 3.2999852 -2.7265384 -2.694913 4.8112197 5.727454 -4.014853 5.360735 -1.2329624 1.2912664 7.1874223 0.36937138 5.0325375 -2.1869934 0.13929087 7.502428 -5.491384 -3.3953445 7.2738967 -3.276107 -3.2048604 2.0804982 5.0643535 1.7074306 -3.2685678 -5.3542433 2.1008842 -4.358268 0.037399277 5.296143 -5.9430385 -1.4235222 7.855114 3.6458654 3.890173 -1.9835007 -2.340007 -1.5559688 7.0014315 2.326694 -7.344353 4.4782863 -4.2002163 9.448316 -4.8477864 5.4237423 -2.2557569 -2.9177833 1.4546299 -2.274733 4.677212 -1.9198759 0.8533805 -4.5125675 -2.2766964 -0.6571434 -8.622043 -8.082366 0.596575 7.3689013 4.138933 -6.11888 -7.863145 -5.7110486 7.3201056 -8.593072 1.8209827 6.370571 0.6310688 7.40602 -5.0100484 0.2017143 -1.2664396 4.9052877 6.0970354 2.8148367 1.9557716 -3.862336 -2.9222968 7.786435 -9.103346 7.9688816 3.5271502 -4.866677 8.328522 3.1138883 1.9865417 -7.7682385 1.4084066 8.025328 2.9693513 6.1886883 3.4431636 4.5799704 7.073345 -4.849772 0.18627664 0.9641479 3.963939 0.37902638 -2.0406127 -5.49447 4.119307 -3.4949245 0.078744486 -1.9926826 -2.729377 -4.9799805 1.8561083 3.181647 -2.0477586 4.729934 2.5518105 4.423544 -3.1268158 -5.319169 1.2383126 -6.5901937 -3.1492903 -9.1440325 -2.6669683 8.229662 1.2987685 -5.0692997 -3.3011713 -0.9320633 3.6269906 1.9721482 0.57392204 -1.3450115 -2.7571146 -0.62614465 6.2898154 -1.9487689 4.3738055 -1.4641256 6.1970835 -6.9750047 -1.1867976 5.1176515 -0.1439785 -3.0442758 0.3319689 2.4800234 2.853708 6.794984 5.121552 4.2605624 -5.572993 1.7644963 2.2570643 6.6211667 0.6765745 1.645738 3.2260551 3.4103808 -1.2106533 4.4792404 5.641434 4.9876328 6.0733476 2.546903 -0.92317486 1.1876509 5.4382315 -1.1112787 0.73433673 -4.096715 -5.4529347 2.6905546 2.381264 0.24413541 -3.6475484 -2.358154 -0.08227747 5.1189528 -7.198394 -2.6921165 -0.48652864 2.5995839 -6.3709583 -2.0251808 -0.30207187 0.8523972 4.4033895 -0.44985765 0.32954198 5.2170835 -1.0330794 0.34968865 3.3958023 2.8770711 1.2165436 -0.37026805 -8.248335 -5.108976 -2.1533484 -4.4244046 2.4564834 -5.9047604 -1.5722653 -0.35776433 4.7681074 -2.0159807 -5.2327704 1.7989836 1.5012453 -2.0962114 3.1301298 -0.12338622 7.225294 5.1717567 -2.7799766 1.0381968 1.2194562 -5.858698 1.955653 -4.5573516 0.77624196 -5.8478055 -5.0029 0.73328143 -3.5743384 4.046909 -0.26633245 -1.0606725 -1.1924415 -4.79734 5.2708197 7.509441 -1.868375 -1.5109658 -1.3333316 -1.7302055 -6.6744695 -8.062038 -4.6070776 0.8180265 2.4829628 0.11960301 -6.513322 -10.48551 -1.086942 8.878956 3.9859548 0.4928564 -2.0193028 11.303102 0.57303923 -2.8971639 -8.134959 3.239413 -3.3293183 1.148853 5.393681	17beta-hydroxy-5beta-androst-1-en-3-one is a 3-oxo Delta(1)-steroid with 5beta-configuration formed from 17beta-hydroxyandrosta-1,4-dien-3-one by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite. It is a 17beta-hydroxy steroid and a 3-oxo-Delta(1) steroid. It derives from a 5beta-androstane.
20170	-4.814684 4.2638593 -9.40731 -2.2438602 1.3058048 -15.362943 -13.434932 3.9524221 -9.543735 10.932646 14.556366 -16.446411 1.1292378 12.224106 11.6879 -3.8582819 2.7572052 -0.9469288 -23.02864 7.2471857 -11.874212 -2.6244698 3.363367 -8.430563 2.8112347 -5.0641847 -2.3142767 10.065278 -10.044027 -9.897132 -7.5173793 -1.0310769 2.8930962 6.7132974 -4.7500343 8.219566 -0.6913987 4.09035 1.1621782 0.6984417 -5.0093994 3.0435357 -0.45583642 -0.7905522 -3.8128343 -2.9105287 17.790554 -10.8076725 -8.886691 7.725592 11.362549 4.3175793 7.555526 7.278407 -1.1126351 1.8140152 -14.750546 -4.801957 -9.701931 -1.2455767 6.3624825 -1.0264156 -1.7799914 -3.4651961 -6.2389364 4.4471736 2.2570598 4.571305 -3.440013 5.247762 5.7021956 -2.9495506 -4.519787 2.724404 -5.6970396 -7.25302 -10.060965 8.818136 17.681364 17.316162 5.8953805 -11.818341 -4.4064813 4.0385594 -5.669644 -2.7255661 -1.731493 1.8707138 12.31757 -0.55665255 0.73356885 -10.720301 -8.888251 2.5837483 2.223352 5.117869 10.005745 -6.6911263 -10.280597 3.902141 -10.206415 -2.6574626 -12.537496 -1.1084923 9.918887 -1.9688839 0.17017192 -9.081716 5.568327 1.8720016 -17.687395 0.35514012 -5.70142 -6.12701 11.661661 -2.050504 8.020597 -0.3902474 -3.2028887 13.540493 6.496131 -6.3829727 -9.64055 -10.205894 15.156873 -4.5178595 6.7443237 10.129863 2.989614 6.421565 6.825213 -1.1831701 -7.349298 2.3258314 3.553444 -0.8004494 -0.80958045 -16.70264 0.30796802 7.7423506 -9.384047 -2.7342355 1.0005819 2.5744636 22.395658 -3.835019 -7.1416626 5.1636705 -9.481633 -1.7372143 17.97334 -13.863029 -12.357106 -2.696969 -2.257351 0.53553504 6.3279943 -1.6196713 -0.98399806 -5.8533154 0.55874574 -1.6638837 -9.540515 1.5679903 13.455813 -5.9650946 16.2141 4.591501 -7.190365 -9.843955 5.0427947 -0.3076639 11.628302 -1.3517176 6.4111075 -0.764127 13.987972 2.0980353 -10.635934 -2.1103976 11.756658 5.1542716 -8.669239 -5.146906 4.427 4.8848147 -11.896159 6.213847 -0.67170334 -1.2561901 16.54268 0.8998991 3.9447649 -0.16886775 -14.38504 -5.1332917 8.553088 0.41681302 -3.1701226 -6.7049513 -1.9561081 -26.044416 7.0259347 8.125627 4.721753 5.037488 1.5482843 -3.002729 16.800854 8.450388 -10.079394 16.535465 2.6192431 6.705296 9.200075 3.4372983 -1.822164 5.9924054 -4.4587235 -7.3859954 -0.5879563 -19.71095 -9.911552 -4.6666102 -10.2739105 -1.4316684 15.943398 -4.6053443 6.9368873 -5.9368105 5.6680675 19.511623 1.9079031 0.8712133 -6.0213313 2.1788955 -5.932648 0.080982015 0.90289533 -4.111017 4.258842 -14.118762 -5.328975 2.100533 -3.645077 -2.3370302 13.283723 -3.363885 -4.807409 8.039598 -0.96955585 12.662593 9.4760275 -0.5600828 -13.359819 0.9753213 2.9689364 -7.8888535 3.7891235 -8.745719 3.023251 -7.982273 -4.891449 7.5137577 -12.709283 -3.4655895 -5.8066783 7.6866016 0.017434217 12.104246 3.8277962 -4.625375 1.5842768 23.01043 18.584206 -9.6395035 9.2548275 10.626433 6.7896943 -1.026376 -14.24565 -17.803541 -9.545774 12.091586 15.981249 -10.552082 14.826205 -2.503262 9.063376 1.8883204 7.324562 -2.041663 13.614675 -4.750204 3.3086782 -4.8200836 1.102866 5.746518 9.503943 5.349796	Biebrich scarlet is an organic sodium salt having 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzene-1-sulfonate as the counterion. Used as a plasma stain in Masson's trichrome. It has a role as a histological dye. It contains a Biebrich scarlet(2-).
129236	-2.9164748 3.2749355 -3.434472 -2.082253 4.9047065 -6.2928476 -7.513386 4.2522993 -2.2974596 1.7722077 5.2109427 -5.049292 -0.9077859 3.8327384 2.8771956 -1.9534062 0.5591272 0.30251077 -9.899315 3.4053597 -7.021985 -2.3400908 -0.05359415 -5.217666 0.95849264 0.42173657 -0.60197103 5.114033 -3.805777 -3.514014 -1.9862795 -1.8513479 3.7869349 4.8670053 -1.0525504 4.473699 1.0672636 3.7566915 0.6252759 0.21440512 -2.1842892 -0.44281712 1.3176777 -1.2457887 -4.268282 -1.416804 6.5322895 -3.5370307 -1.8739727 3.9809864 2.3141406 1.9372363 5.664462 3.4903736 -1.5500734 0.96633637 -2.834025 -1.966397 -4.8604302 -3.351477 0.83890915 1.4546489 2.4302917 0.9845587 -4.010684 1.6355755 0.76508677 2.5445337 -1.1354225 2.7062976 0.7967944 2.3107772 -1.3390054 -0.115215145 -2.5996666 -0.64509684 -3.7477834 5.127182 7.496396 8.266799 1.2325789 -2.881418 -0.4875284 1.5633138 -1.3790011 -0.42303646 -0.8906717 1.0417335 7.404042 -0.6691114 -2.261366 -4.022674 -2.25968 2.5602195 -0.40880224 1.0614215 0.60673827 -0.26003134 -4.893074 2.667516 -3.0912006 0.33582255 -5.16551 -1.0105817 2.571252 -0.6716781 0.17024392 -3.4091527 1.4655237 2.5119152 -6.4692388 -3.4993148 -3.1739273 -3.38644 4.9474344 -2.6831832 3.732943 3.0246973 -0.3722368 7.3894224 3.5070212 -2.8331385 -6.8476777 -2.2834845 5.8669877 -4.0187325 6.249192 2.7742484 1.4237878 3.1026263 5.6914334 -0.8452501 -4.342989 4.385006 5.6958413 1.325678 -0.79138166 -5.351209 3.2014818 5.182785 -1.6527374 -0.9332596 0.9371777 2.7072136 7.3490314 -6.544394 -3.6034472 4.7113976 -7.854501 0.06988579 8.50523 -3.1827505 -4.465957 0.00095352344 -1.696953 -0.045366123 5.485167 -0.16607761 1.2059073 -5.0886283 -0.1762874 -0.9282793 -6.837706 -1.9037776 4.3798504 -5.271853 8.196665 2.4691346 -4.1709423 -2.7117324 -0.28910637 -1.1155806 6.3123746 -1.94654 2.4200575 -3.1003354 4.8820243 0.045107767 -5.29287 -3.0169616 5.291643 1.4418938 -3.0462132 -2.0659106 6.095523 2.464765 -3.848993 2.1891806 -0.9890463 0.1959756 10.495823 1.4228443 0.20649302 -0.6935676 -4.1047792 -2.6007867 2.395002 -0.64415056 -1.3465585 -3.1120055 0.656141 -10.752802 3.9390016 3.5599322 0.120597705 4.1428695 -0.48390886 0.8403373 6.064175 3.5914438 -3.6018257 6.1190047 2.1851606 2.6463735 3.9925385 2.2865825 -2.826097 -0.0073995516 -3.8199599 -0.98618954 1.5153247 -7.1892076 -6.189508 -1.7486883 -4.396967 -1.6843255 3.5781555 -2.8520093 3.0157154 -1.9105076 -0.40419406 7.7185473 0.46671948 -0.8681275 -1.1240493 3.2250342 1.8111613 1.1164263 0.28022793 1.7344978 0.98537034 -4.4188657 -1.9542019 1.601517 -0.3094783 -0.82720983 7.145993 -0.123462126 -4.237988 0.85711306 2.7267134 3.5512173 4.3314257 -1.522831 -6.2263656 -1.1080692 3.7507956 -4.450454 1.3058915 -4.8669086 1.5070152 -2.2288935 -2.5990303 4.2504153 -2.5821497 -2.5895865 -1.3923206 1.9483057 2.261628 3.9999514 1.7683902 -1.5612311 2.5529497 7.450987 10.253817 -4.298167 1.8254094 2.180063 -0.0021885931 -0.5129775 -5.554265 -7.072629 -3.100205 5.1522026 6.327388 -3.8429132 5.2273335 -0.7990732 3.447984 -2.0196648 5.9470916 0.83082384 4.436235 -3.0236795 2.1343682 -2.5412269 0.92260796 3.0509806 1.5333085 2.5094314	N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide is a member of the class of isoquinolines that is isoquinoline-8-sulfonamide which is substituted by chlorine at position 5 and in which the sulfonamide nitrogen is substituted by a 2-aminoethyl group. It is an inhibitor of casein kinase I. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a sulfonamide, a member of isoquinolines, an organochlorine compound and a primary amino compound.
20056867	3.8182771 11.015075 1.0327859 -0.14514878 2.8219988 -15.175765 -2.192908 7.1883607 6.6907206 5.207323 6.8018446 -7.5854254 -4.9992313 8.278063 1.2253526 -4.826936 1.8699791 -0.91705537 -15.985426 6.809577 -7.8601456 -8.531365 -9.489707 -2.8539023 -8.069823 2.1867096 -2.1056113 5.601224 -2.2393322 -6.9940486 -1.3304639 -0.36745292 1.9009683 5.36895 10.846004 1.4739438 1.485391 5.5073256 0.21107808 -2.4679685 -6.9040394 3.8819857 -1.3265091 -3.0592198 -7.0463476 1.4467752 4.18812 0.35423544 -1.924851 2.9688363 11.050871 -2.5086484 5.8987913 3.4224381 8.530966 -2.6288772 -2.6211026 -2.8939376 -7.0567756 -3.716879 4.3057213 -4.3437877 2.8088346 3.618392 -2.3552644 0.6249267 2.814225 2.3961732 2.6722507 -2.5021966 1.9085506 3.7022517 -9.185223 2.9162805 -1.1147597 -0.3375777 -10.402072 6.7731133 1.8480564 2.3643327 -2.4085267 -8.216754 -1.396796 0.1122219 -1.3029345 -0.538386 9.001998 5.1986794 6.261141 -3.934781 -2.1005979 -2.907699 2.0995476 -0.27822572 -5.3004694 0.36268577 8.559514 -0.98811364 2.082621 -0.88634497 4.2895536 2.5133467 -9.029122 -0.9608132 1.3736169 -1.4501116 3.2372088 -2.1475775 3.7858229 7.9807534 -7.993019 -2.3652127 -2.0372596 -1.3504947 12.927854 -0.6101301 -0.7636598 -2.3006806 8.677847 4.557115 10.257173 -2.341947 -15.005219 -0.69585764 5.956547 -10.534393 13.705464 8.840056 -1.8371578 9.6263895 3.1604664 2.7710469 -9.201599 8.036139 15.255766 2.1889064 8.454518 0.08850516 9.777426 8.138479 1.0782002 -2.0039358 1.0539513 4.999066 15.345116 -4.889759 -1.8257892 14.590645 -8.863334 1.9020036 9.709278 1.4119501 -13.218559 -2.511411 -0.7228375 5.301022 10.831056 8.916773 9.275435 -5.158023 -5.8530827 0.2834323 -11.298343 -3.62488 3.6685648 -7.2843337 17.58365 4.132004 -8.400458 -1.2194744 6.001786 4.2569633 7.5143576 -4.514798 -0.15110677 -2.6537242 10.214874 3.4417098 6.1792626 1.8611673 -3.8192384 1.345132 -4.849206 -3.8656783 2.9535434 -2.6622863 1.369172 -3.6316276 2.2862406 -3.3051915 7.4583035 4.166337 2.0022051 1.2689284 -5.3639417 3.9059024 2.1182544 -2.8751755 -4.4385853 -0.8177713 -4.9998255 -6.079014 5.0942473 9.155984 5.541458 3.5386593 0.535452 -2.40772 6.795387 7.000174 0.8410904 0.71867675 -2.6800354 3.6597376 -3.1669703 4.335111 0.95298356 4.5576544 5.654454 -2.613045 -2.6045034 -10.419369 -3.5944793 2.9122362 -5.2864137 -7.730822 -3.4726384 -3.5826902 1.52053 -2.9650283 0.72142696 6.3172693 1.1470311 1.4116299 -2.4501412 -1.099084 9.057998 -2.6053152 -2.1904917 -3.7565167 2.7356575 -4.1986446 -3.5857825 -2.7751467 6.165385 -0.64250845 1.6376133 -2.3429885 0.57282174 -1.382481 4.7815413 3.7907157 1.9966838 1.6813846 2.2447636 7.832504 -0.92196625 -10.197403 -3.9430099 -1.1018654 -1.7173828 -1.1384832 -0.18142843 0.8358988 2.8972423 -3.7990565 0.9280249 1.636685 2.3259416 -0.21739386 0.52046216 4.5336843 6.110503 -3.1084142 12.39093 6.722786 3.93279 -8.582679 0.92944276 4.0128345 4.676959 -7.6117477 -4.783129 -0.22139016 5.3045177 -7.307706 -0.43159133 -6.33517 2.883212 -0.72030187 3.873926 -1.6194714 9.449369 -4.190188 3.0875754 -6.608125 -4.330455 2.0037193 2.3978949 4.823407	CDP(3-) is a nucleoside 5'-diphosphate(3-) arising from deprotonation of the three triphosphate OH groups of cytidine 5'-diphosphate (CDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a CDP.
460612	-1.2985975 4.7232847 -2.209455 -2.7967463 2.9757035 -4.6133204 -4.6714554 2.3838902 -7.284175 3.394255 5.9123974 -5.862475 0.51225746 0.941495 0.651129 -1.6095176 0.15442926 0.5506487 -8.831687 4.055918 -6.193646 -3.8678496 -2.533448 -7.1162376 -0.3310769 4.5606394 -1.7913808 4.4747744 -0.19513932 -5.540812 -1.3838303 -2.2927818 1.7500579 4.7216086 0.99745136 3.582423 -0.95066816 6.311691 1.3259437 2.361441 -3.9348516 -3.1671634 0.23682173 -3.3486574 -3.339273 0.36305597 2.9230492 -3.4388244 -3.2410655 2.7787828 3.6188378 0.45061806 2.9916327 3.4312234 2.610094 0.64781445 -1.1836511 -2.5526087 -3.7747405 -1.1260955 -2.9642055 -0.6620779 3.0697389 5.175199 -1.3349133 3.9816153 1.321179 -0.67960346 -0.76056904 2.032601 0.18781826 3.025229 -2.4053128 1.509398 -2.5821714 -0.4440604 1.2185203 2.8666556 5.6602826 3.995196 -1.2880536 -2.1410701 0.3432938 0.24905705 1.2651901 -2.431394 2.5452538 4.2381115 6.4710975 0.22223555 0.9649174 -0.36016357 -1.4645944 0.5758399 -2.5829787 2.3015206 -1.3666162 -0.47662026 -2.1245322 1.5935283 1.7050571 -0.9547559 -4.6394105 -3.0030632 -0.07806544 0.71318483 0.82534325 -1.3632253 -0.25805733 4.716242 -4.012741 -4.128306 -5.7978244 -2.8545449 1.8757167 -1.3829213 2.799558 4.230931 -1.1276413 5.088437 2.1484387 -1.4998323 -5.921782 -1.1898342 4.642998 -6.675707 5.7744684 6.285047 1.1705205 2.1274989 8.658531 -2.1582377 -6.74499 5.952478 5.851306 2.877318 -0.21150649 -2.5722065 5.958853 -1.6530725 -2.4805202 1.5432472 1.6117319 1.4879245 5.4078097 -7.497248 -1.2019479 3.829681 -4.948282 1.808841 4.7948694 -3.924604 -5.4216595 0.55795443 -2.1672304 -0.20347823 6.3781815 0.15145946 2.0171466 -2.6259584 -2.7667048 -0.312339 -4.92132 -4.318342 2.811354 -3.2603908 10.171002 4.8116465 -3.38324 1.3944733 0.19953334 0.42847645 4.26092 -0.0027311891 1.950812 -4.979283 8.357131 0.5580023 -9.692898 -4.764665 6.070179 0.5443322 -7.2990522 -0.4892861 5.1256275 2.948804 -5.1729975 3.417841 0.47280365 1.0188745 7.2056484 2.8707368 0.0064452887 -1.5044515 -2.8244655 -0.6027682 2.2449133 1.347557 -0.34272647 -1.3064755 -1.7605469 -7.4577193 0.9746354 0.7237766 2.7989535 -1.4186434 1.6352979 1.2463944 2.225385 2.5178034 -3.0414767 6.367713 5.452345 -1.6311765 5.580395 0.4542209 -5.327922 0.20606396 1.4737768 -0.78921354 0.16985357 -4.330432 -5.293767 1.8443133 -7.3217974 -0.41433883 1.9024103 -2.7031314 -0.08747642 -0.85399926 2.277251 5.2539887 -1.3612058 -1.9368532 0.51065564 3.755511 0.9335197 -0.3972004 -0.6402008 2.3404691 0.3952115 -1.3427044 -1.0218 1.7333596 -2.0969868 -4.4070477 3.2523577 -0.014842302 -5.3217273 2.3931653 3.8380287 2.856983 1.9021991 2.003982 -4.361198 -2.6150074 4.691498 -3.3255813 0.44551647 -3.2041821 2.2430398 -1.734446 -0.29053825 1.6761668 -0.30778646 0.16705799 1.7607169 -0.5998244 3.772898 1.5515705 -1.7128226 -0.6564404 3.2773626 3.848019 10.255454 -3.0993123 -1.3582135 1.5121474 -0.3854898 -1.9049766 -7.0297685 -6.7257833 -2.1044135 3.336322 4.1364098 0.2961133 5.236776 -1.6433556 2.5688822 -0.23015773 3.8630974 1.276122 4.064183 -3.6385534 3.228163 -3.1167033 4.060984 4.094973 3.2279654 2.2275255	Melphalan is a phenylalanine derivative comprising L-phenylalanine having [bis(2-chloroethyl)amino group at the 4-position on the phenyl ring. It has a role as an antineoplastic agent, a carcinogenic agent, an alkylating agent, an immunosuppressive agent and a drug allergen. It is an organochlorine compound, a nitrogen mustard, a L-phenylalanine derivative and a non-proteinogenic L-alpha-amino acid.
22772	-0.29094607 0.14520097 -0.07821414 1.0980045 -0.46409005 0.9727877 -2.2507033 -1.8638971 -0.65818226 1.6820363 0.8406646 -0.2983116 2.2709227 -0.58522815 -0.7384312 -1.9743054 1.9006827 0.6650743 -5.0160275 2.1402035 2.0104644 1.703708 -1.9951968 -2.491444 -1.6439217 1.3943926 -0.57485366 2.4197323 -0.6912519 -3.557992 -0.5055212 -0.12889317 -0.3618937 3.3547866 3.5300171 -1.5258383 -0.71968687 1.4784899 2.3710897 -2.291687 -0.061583214 -1.5025814 0.14875615 0.4110116 -2.6398005 -1.2731146 1.8811003 -1.2430254 -1.3569546 -1.5080209 3.7412984 0.52173316 0.82018137 2.4260302 -0.9312758 -0.700681 0.911179 -0.7872929 -0.05346231 -1.7764378 -1.9101682 -2.1454408 -0.26207763 4.1174374 -0.36863363 1.5456372 0.46896657 -0.65502435 -1.913991 2.4014626 0.489092 1.4851053 -1.7832134 -0.6911446 -4.1588855 1.5129638 -1.2463326 -0.45756426 0.7755942 2.569648 -0.4284005 1.113392 -0.866788 5.2039275 -1.7128999 -1.5461967 0.2301948 -0.5247805 2.2490535 0.93799365 -1.7155472 -2.6738286 -0.7543109 0.47038358 0.73804694 -0.65318453 1.5522876 -1.8060515 -0.0038084763 1.9807593 2.6070511 1.8807968 0.9632258 1.2272258 -2.1342797 1.3043026 1.884342 1.1092073 -1.6490822 2.7459028 0.023104113 -0.026835363 -0.7326518 -1.4803191 -0.7245995 0.6619709 -0.5980575 0.9843292 0.93284845 1.5569352 0.637285 -2.5946991 0.88895714 0.16956653 0.79700905 -0.9390235 3.277359 0.2604562 0.27375844 1.3484658 1.5820537 -2.6615899 -1.1249713 1.7282767 1.4084536 -0.3466075 -0.44375694 -0.67205185 0.7484688 1.1674507 0.3821404 1.6082665 3.3811967 0.35220236 2.3964303 -1.5283144 -3.736316 2.6266537 -2.25626 -0.058013305 0.1114721 -1.0226064 0.42161164 1.3707657 0.47473103 0.90697277 -2.3325045 1.8617177 -1.2409238 0.61288697 -0.7800969 -0.018846452 0.35973543 1.3940921 0.072570674 -2.4237986 3.1509004 2.859246 0.29195088 -1.0659286 -2.514462 0.38125503 2.016207 -2.0623055 1.7638232 -1.6445227 3.1823134 -1.3445667 -2.675938 -1.4812986 0.6112889 0.30051428 1.9751041 -1.3190916 0.3973902 1.7009811 -2.8325222 -0.076181374 1.45191 0.8111724 3.404531 1.0995134 -2.06612 -1.5151111 -0.26832733 -0.27687493 -0.36424154 0.7647645 4.0650425 -0.57158726 1.5131282 -1.163376 1.3129406 0.04513356 -0.062377475 -1.5046481 -1.0584221 -1.1169962 0.8139561 -1.5357575 -1.1823062 3.3140543 1.0788586 -0.2373854 3.411837 2.6207314 -2.1504483 4.020859 2.2004516 2.0880702 1.7717458 -0.6130134 0.060006984 -1.0782835 -2.171914 2.2903395 -0.64765286 -1.7803121 0.42458642 2.2764082 0.6846944 3.5708613 -1.1609926 0.5591194 -0.973829 1.2863187 -0.37112385 0.8058865 -0.149667 -0.19788831 2.6635494 -3.04905 0.7499821 -0.4348557 -0.9633501 -0.23132579 2.6308558 -2.1730251 -2.6307275 1.0234505 -0.02540247 0.24979007 4.7712917 0.6676911 0.23231582 0.38198566 1.6599565 -3.733245 0.7103082 -1.592433 -0.53346497 0.3325699 -2.9248106 -2.9943755 1.6197177 -1.3490905 3.830029 1.3261032 2.9447246 -1.1341894 0.6742234 -1.1194739 1.951513 6.308873 4.025002 -1.2261881 1.1796596 3.5327344 -0.0075989515 -2.615415 -1.7614193 -3.30965 -4.6392093 0.48570538 1.6667548 1.2972075 -0.8500931 -0.9600301 0.49006778 1.7192662 3.0470145 2.1712503 2.2535312 -0.54192495 1.6386409 -2.4936078 -0.26648784 2.6134365 2.9904895 0.8165455	Methylene bis(thiocyanate) is a member of the class of thiocyanates that is methane in which two of the hycrogens have been replaced by thiocyanato groups. Used as a biocide for the control of various pathogens and algae in industrial water systems and as a fungicide for the control of surface moulds and sapstain fungi on wood. It has a role as a fungicide and an antibacterial agent.
72871	-0.95380974 3.496823 -1.1836951 -2.55254 -0.52673733 -5.0281377 -2.7989988 3.0897639 -3.0847635 1.9909875 1.771414 -2.9442189 0.31694198 0.50542176 0.96251655 -2.7666357 2.174317 0.7620755 -4.2803173 2.1838849 -2.363525 -1.5206633 -0.4312862 -4.3629384 0.6068807 0.17012587 0.22338587 3.820461 -1.6657758 -4.3458943 -2.4091485 -2.5608382 1.7786998 2.6305077 -0.486256 3.1887474 1.8279182 2.8075936 0.22696425 3.0875928 -2.7204318 1.7883811 1.4656076 -2.0062373 -4.4531126 -0.6509166 2.5921245 -0.28046188 -1.9655894 2.0852773 3.9772737 0.8172667 2.0089152 2.8605924 -0.5713227 -1.0741743 -1.2950059 -3.3347733 -1.8545092 -0.11845049 0.6562616 -1.8334397 0.8057811 1.80646 -1.6684886 1.6018533 0.02646333 -0.11675367 0.74305815 1.5240769 0.8310983 3.2827425 -2.3106318 0.98702973 -1.3367044 -1.8443722 -2.6904318 1.7141653 1.5814332 3.4789984 0.46704388 -3.0498781 0.12934987 1.1159455 -0.7996899 -1.6564052 0.47395858 -0.18954758 3.1289206 -0.25556427 -0.646082 -1.5226779 0.786749 2.3788655 0.3183639 0.4881676 0.16082264 -1.014535 -3.7475543 -1.0807508 -1.4946003 -0.944873 -2.907523 -2.4994698 -0.2030406 0.65380573 -0.73020214 -2.6273386 0.96303254 1.3473436 -0.2373826 -2.3565211 -3.9944482 -1.0478894 1.7162595 -1.4724478 3.1207967 2.056143 -0.4299788 3.4226828 0.5549941 -0.5016621 -2.271427 -0.85606223 3.1666353 -3.3113813 2.64154 3.5961244 0.60993624 0.7573306 4.0522366 0.17745534 -4.060965 1.4534551 2.8072217 1.1378981 -2.0189717 -2.042059 3.3970592 2.3158185 -1.511684 0.21456678 -0.11167237 3.1749656 5.987976 -5.46993 -1.235597 1.5515456 -3.475838 1.9883612 4.5092583 -3.112867 -6.845999 1.0586921 -0.39851356 0.21061628 3.1684155 1.1446493 3.4215567 -3.9727244 -4.0470333 -0.070619896 -1.446468 -2.4369338 2.1449003 -2.3819711 6.163732 2.7171905 -3.4071376 -0.8724408 0.11526067 -0.49292934 3.373961 0.9910695 1.2428237 -1.8817208 4.4078426 1.508868 -4.3129787 -2.4954786 5.4344974 -0.98517174 -4.1385326 0.6085203 3.251107 1.8095747 -4.8552675 1.8632709 -1.1564596 1.735959 4.8117223 0.66943324 0.014731932 -1.9921993 -3.7162433 -1.003651 3.7217002 2.081206 0.13117576 -0.6846514 -2.6736312 -4.3563204 1.0685322 3.218606 -0.20737036 -0.60764647 1.9970329 -0.1936028 3.5300374 2.5282955 -0.12926121 3.8828895 1.0917711 -1.1963422 3.9603243 -0.5524571 -3.6406615 -0.4662355 2.20223 -1.5855193 1.0431656 -0.5646674 -4.53246 0.28318197 -5.926532 1.4993205 1.9704636 1.5690988 -1.125697 -0.4072763 1.5948644 3.8645086 -1.1722407 -1.8062482 -0.61712724 0.82510334 0.54401433 -0.28833827 -0.59317636 -1.0076061 -0.2561641 -1.1647798 -2.200797 0.50637096 -0.7424762 -3.2753804 1.7297825 0.17159343 -3.4297566 1.5736743 3.2913246 3.1272652 0.3491415 -0.9565476 -2.0720482 0.041629367 3.5597222 -1.8675063 -0.32538238 -3.919694 -0.16699544 -3.3540778 -2.2739794 0.5896826 -2.192507 -0.36611152 -0.59474075 -0.2056708 1.2027322 0.18750638 -0.35914013 -0.45674628 3.2067895 4.851341 4.302587 -0.4846636 -0.12450984 1.4800997 -1.5043004 -0.5795428 -4.395872 -1.731686 -0.80510813 1.5506487 1.895137 -1.0974935 2.5051382 -0.6039272 3.08558 -0.6468969 3.7767797 0.6383172 3.1656518 -1.3682195 0.746522 -3.0775497 1.7475742 -0.15374511 2.2983117 3.877508	4-oxo-4-phenylbutyric acid is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and phenyl substituents at position 4. It has a role as a hapten. It derives from a butyric acid.
91666361	2.857097 11.981419 5.6611705 -10.241847 3.9862149 -25.151783 -3.419026 10.012178 2.0393226 8.935235 8.804813 -17.532078 -6.144376 1.1545013 2.9182527 -11.270238 1.785373 2.9543371 -34.371 8.780897 -14.263796 -16.7367 -6.977984 -24.576065 -11.399622 12.279188 1.6730586 18.57117 -10.800856 -11.045676 2.1793528 -9.256653 0.4840648 17.730412 23.424376 8.273313 -13.478871 32.235165 -2.3445609 10.860063 -13.131053 -10.188559 -0.5125909 -0.9347383 -19.130007 -2.2208567 -4.2011147 10.065887 -1.8954233 28.824745 16.595232 4.163892 18.222458 11.01435 17.961403 -9.528498 -3.0356905 4.287152 -3.1128585 -6.3500085 0.20417434 -23.566418 0.067294724 24.790663 3.5419197 1.1082886 1.0744213 0.5358895 6.8421116 -8.369748 -0.51125693 -0.9677932 -12.798006 14.140251 -3.0210483 -6.165372 -16.582973 21.05851 1.6320304 6.4415174 -16.146448 -8.985924 -2.963774 13.820271 7.0540104 -2.1253285 10.156446 7.715186 25.416082 -12.850476 4.2881026 10.861432 6.7123017 1.0984914 0.83414364 -7.7201033 12.940357 0.4272476 9.065868 9.630512 12.818567 7.2190094 -19.925106 0.1485783 -7.7244678 13.563118 2.513132 0.1256676 7.6764727 18.02415 -15.159025 15.928397 -6.946553 -4.943101 13.255038 -7.4289246 -4.734633 10.857313 17.401249 23.176199 26.984325 8.973843 -21.661201 -7.0586963 11.726318 -38.439743 24.75148 20.075531 -5.7936344 16.46061 18.99049 -10.328806 -14.0538025 21.125 27.42584 0.8439657 14.7100315 1.6272694 30.59683 10.521714 -19.812077 2.4760869 2.3835168 9.075107 37.266273 -28.463861 -15.775427 29.988182 -22.222412 4.651052 14.276926 1.7167084 -14.90016 4.815848 -9.7331 12.794158 24.65129 24.41534 39.487534 -3.2709618 -30.674816 4.8154917 -17.300304 -10.335834 15.919002 0.07505266 33.06831 21.178333 -17.896385 11.088296 15.700594 24.057014 3.7467372 0.56974864 -7.429305 0.60349566 31.722303 19.47246 -22.288218 -22.485355 -6.1470394 6.9866447 -15.917929 2.8120596 13.190858 5.140384 -1.0623351 -4.9175544 12.278661 14.069496 9.232569 25.839458 -1.7099086 6.865224 -0.31308874 5.493932 5.09512 12.381805 9.007504 5.0871453 -12.295687 -6.025974 12.621755 18.407295 8.000705 -12.188909 -0.5019792 3.1498442 0.32992607 11.490574 -7.1841855 -4.796884 1.5853257 -19.360888 -2.8434827 4.545315 -13.43499 -4.345299 16.60537 -11.21643 -9.552624 7.9838333 -10.841733 15.609211 -31.352106 -5.3895307 -15.594117 5.0003495 -4.8210335 16.419771 1.4111826 7.497474 -6.112666 -5.6700788 -1.2550124 3.6264102 29.95936 0.5150037 -20.092463 -2.4581695 -4.903448 -7.0728545 5.3362694 -4.4425335 10.289587 7.408128 8.269236 -11.466527 -9.460232 9.034996 11.088167 1.144587 -8.43599 5.735979 6.3936815 2.585875 8.28584 -24.605633 -16.130936 -4.306092 -3.171521 -14.83297 3.1054847 -8.440686 10.582017 -6.5450473 4.6069965 -6.771555 18.786324 -4.768974 -7.6205697 -7.628466 3.2178576 7.694549 14.177572 27.1553 -8.4921055 -14.20705 19.219582 -3.833426 -10.100884 -5.538334 -4.887016 -2.0613165 23.075113 -1.9599321 0.7803237 -6.4928913 21.10311 12.151088 19.33017 -1.4079816 25.03925 -0.419624 9.433163 -23.270405 7.833447 -5.5457726 14.903648 12.209028	2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose is a polyacyl alpha,alpha-trehalose derivative that is 2'-sulfo-alpha,alpha-trehalose carrying palmitoyl and stearoyl groups at positions 2 and 3 respectively. It has a role as a bacterial metabolite. It is a polyacyl alpha,alpha-trehalose derivative, a sulfoglycolipid and a trehalose sulfate. It is a conjugate acid of a 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose(1-).
12654	0.18024322 4.5615034 -1.2436296 -4.061812 1.9339317 1.2885829 -5.258546 1.9647212 -2.3238444 3.6458225 7.1685023 -4.9604335 1.2312251 6.413986 2.23467 -4.4307876 0.95735127 -0.3550158 -7.624043 2.4717832 -2.4795237 -2.5119088 -1.3892325 -3.3735895 -4.2802258 0.7066354 0.64265466 4.0432787 -1.1324905 -2.6496964 2.6768763 0.2500366 0.07299482 6.3828616 3.5292447 4.217945 0.15402982 2.7323318 2.8799825 -2.8531394 0.74905586 0.85448575 -3.4600215 -1.7872155 -1.6938177 -2.2642336 3.946589 -2.0528083 1.679628 5.321343 3.2061887 0.38923538 3.6381142 3.544394 2.247674 -0.2599474 0.5887304 -0.8284288 -3.261147 -1.6690823 0.89703375 -2.232215 1.680614 3.0822644 0.26404548 -2.6703315 1.2510861 0.8512119 -0.9078732 2.1432533 -0.020173565 -2.2449594 -6.1636395 0.5019513 -1.8366046 3.037062 -2.827165 3.5663035 3.1528335 2.8052375 -2.707163 -2.1373844 0.9115029 2.7229946 -0.07348205 0.23456347 -1.8963767 -0.55437016 5.4918756 -2.5272238 -2.9058783 -1.1308843 1.1597315 0.32440335 1.7918574 1.2632346 0.77894324 0.7573441 1.7320006 2.4372654 -0.32516354 -1.9929026 -3.4194977 -0.23185311 -0.30017328 0.77867985 0.6335631 -1.0440081 -0.23068313 4.033705 -5.798387 -1.8328993 -5.5722528 -2.6473138 4.4583855 -2.149841 1.4425443 4.0816803 1.4322667 4.946657 4.8759794 -1.4976239 -3.4813478 -0.46802214 6.439921 -4.009688 9.524293 2.2416375 -2.4222143 4.991231 4.034302 -0.73994434 -6.715314 4.119524 4.6756105 0.63867605 -1.0036825 -0.1829946 6.2810197 4.748378 -3.0502431 -3.7522535 -3.0959435 3.7786045 1.4386433 -4.183418 -3.7612286 3.8301084 -7.351542 0.9264155 3.1226332 0.26803094 -7.1029415 2.2566195 -1.7026328 -1.1943727 2.8031309 1.9207408 3.2470448 -4.993719 -2.7906559 -1.7540895 -6.1128364 -2.3619344 5.1697497 -2.3628898 3.7233975 4.677992 -1.7342396 -0.33217233 1.5612898 -1.0475762 3.4362416 -0.5137878 0.84059733 -0.8450494 3.2263577 2.627875 -1.3512112 -1.3341091 1.019454 -0.50823766 1.2979541 0.8863835 3.5465493 0.189365 -0.82263666 2.5001187 0.60501665 0.23864724 3.0604305 -0.53609926 -2.3179123 -1.4601613 0.27405718 -0.68680435 -2.4162471 -1.9547694 2.8641355 -0.8710229 2.410437 -3.3947515 1.3091825 3.7783072 -1.9181648 1.5368173 -1.3513206 0.6672523 4.7099686 0.9415326 -2.7890482 4.0699883 4.3297687 2.8436177 1.8397645 4.3415265 0.113339566 2.91368 -1.979207 0.2731786 1.4229178 -7.4540863 -4.4257874 0.86952144 -5.5915504 0.7770135 4.27681 -4.8665733 2.1596274 -0.90048385 -3.1659243 2.2437067 -0.494588 -4.6549125 0.5531415 3.7391565 3.0271637 -0.5444014 3.3581474 0.44175503 1.575504 -2.488566 0.3895095 -2.6020586 0.17607787 1.4152027 3.6973498 -0.35266104 0.51500565 1.6934545 1.6183296 0.93499774 5.982261 0.862935 -2.4490647 -0.7222317 2.590794 -2.5871444 0.04942488 -3.7790148 -0.1346402 -1.16027 -5.7388635 3.3960347 -0.8080603 1.9648238 -1.3611655 2.0860267 3.2931638 2.823067 -0.09981316 -0.6649818 3.4170742 2.0230124 6.2047796 -4.2730913 3.903656 -0.013309516 3.8293207 0.5145276 -2.216414 -2.3261037 0.9223736 3.5923214 4.7076983 0.23849975 2.1812763 -1.3575046 1.3543985 -3.5778475 1.4041259 0.34440416 3.0942667 -3.2825193 0.9277617 -3.5296733 0.1167883 2.726628 -2.786762 0.9705732	Simeton is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which one of the hydrogens of each amino group has been replaced by an ethyl group. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methoxy-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-methoxy-1,3,5-triazine-2,4-diamine.
24796982	5.826719 7.3693867 3.1686218 -6.938796 -13.120012 -18.190386 -8.684444 -6.1264977 10.88612 9.73032 13.850408 -4.767825 -2.0966427 12.990848 4.187511 -2.2306857 21.251087 -5.0539002 -26.40882 11.599088 1.6903573 -22.131056 -16.19609 -0.044350214 -17.130644 -4.6510296 0.19158185 20.628319 0.3772556 -11.213288 6.3382506 -4.983945 -1.8441617 14.38572 21.201069 -3.1914005 -5.318107 16.16574 0.37719896 -4.519481 -9.478329 14.537566 12.018711 -8.146826 0.3116317 -10.437083 -2.6621423 0.17003259 -3.0750272 12.770092 15.380183 -14.631339 8.543657 3.092728 10.4675665 14.332193 -10.352606 11.107298 -7.2760043 -3.1769927 11.299274 -11.301965 -7.7250705 30.557455 -9.78896 -3.537209 10.101399 6.7000575 9.137257 -5.032051 -9.128611 4.7543116 -17.561197 3.9165761 4.445853 -2.308387 -19.6228 21.595821 3.2976863 15.178528 -12.946428 -3.7282329 -2.4421432 16.243559 3.4626102 -13.22507 3.2107706 -6.437783 19.91854 -4.400253 2.5334358 3.8939018 -5.1515584 6.7436504 -9.165722 4.8674088 8.196723 4.5548716 -3.0663266 -9.19479 9.506752 -14.711512 -15.264913 -2.461265 12.414815 10.601262 -2.2951875 -22.235193 -6.2744856 15.813544 -7.2019415 6.1838627 1.51516 -3.3606308 21.280031 -8.509914 -3.2681015 2.5130713 13.140445 9.277073 3.6560366 5.019272 -6.600775 -3.3079095 15.088541 -29.519478 21.788872 6.819057 -6.666864 14.514541 -0.41817945 4.271061 -20.82911 19.602934 24.509033 7.456429 5.541844 3.8091407 22.015245 18.628016 -4.7425194 -1.5690219 -3.6828609 1.3854231 12.602456 -17.156414 -13.011134 13.142727 -10.965592 -3.8804896 -4.7604685 5.86269 -13.946992 6.3895855 6.8317814 4.690357 11.373972 11.440513 18.523296 -10.305816 -21.803614 1.4931915 -4.946729 -6.801101 -8.179295 -1.809414 33.01962 16.433857 -26.234167 -3.2214248 9.460731 18.695894 3.830266 3.9765136 -9.408195 -2.7916028 10.216366 17.091452 -3.2207787 0.100666806 -10.935004 3.9378493 -19.310099 1.1889012 3.2035103 -1.9951571 -13.387359 2.4088473 5.0959425 0.9661139 10.412207 6.020635 3.8461218 -3.225575 11.050549 0.7466171 18.820116 -2.4353497 6.0596695 8.617571 -0.38678086 5.7108784 4.1518884 20.221256 7.778985 1.0040017 12.872155 3.624017 7.434568 13.095139 1.3032216 -8.083949 -10.503357 -17.583532 1.1493796 7.859356 0.729042 -1.3663533 6.305565 7.2534885 4.60745 -6.392586 -5.1462903 7.374424 -6.8441687 -10.263292 -7.4221587 6.5717607 5.2149 10.646134 6.8216825 5.3450127 1.2783709 -0.9891602 1.6373203 6.3903337 3.6784227 -0.66926396 -17.686329 -13.927602 -3.2541173 3.2640395 -10.611835 1.1557574 -3.081291 -8.049987 -2.8427057 0.29574633 -10.587918 -11.552359 3.8130713 0.5435686 -6.633683 1.1663581 4.8532286 12.998146 -0.49508542 -10.134265 1.8981118 4.5769935 -13.238618 -4.2454863 -2.5463798 -1.388421 -1.955101 -7.3602424 0.52863795 2.4623032 9.566106 -5.372797 1.4733475 -8.612482 1.045015 14.062799 14.783172 3.019955 -0.6978262 3.1456015 -3.363349 0.43527028 -18.98523 -4.2884936 -6.4717693 8.603593 2.917657 -10.546551 -11.047698 -3.722638 14.407407 4.383737 14.001335 -6.51936 28.751616 2.1023068 -5.561077 -24.648207 1.5905813 -6.3754086 7.437066 15.967878	23-epivepaol is a limonoid that is the C-23 epimer of vepaol. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an epoxide, a limonoid, a secondary alcohol, a tertiary alcohol and a methyl ester. It derives from a tiglic acid.
3034287	0.53573173 4.9940734 -0.86984754 -2.9818988 2.3936143 -2.740745 -5.3139534 2.9501991 -4.204863 3.5948534 7.655979 -4.2437186 2.819123 0.91520894 2.763733 -2.6235034 -0.50978196 -0.39485976 -7.1707935 3.7839046 -5.852032 -3.4044209 -2.222928 -5.2516017 -3.3655221 1.0015064 -0.4662379 4.2619033 -1.5891821 -6.3233576 -0.6213786 -2.0087345 0.89667344 5.1617994 2.6146948 4.7548156 0.5074312 5.6844263 2.5786843 0.97377884 -3.0488815 -2.1768246 -0.6566197 -2.0587826 -1.5017133 0.28414026 5.6857333 -4.2675767 -2.473604 2.0906475 6.06741 -1.2896738 4.5524445 4.609776 2.3842225 -0.74777466 0.8511104 -1.6068091 -4.63317 -1.0130732 0.18469764 -0.4998107 2.047458 3.662835 -0.2852399 3.260474 1.5217247 -0.07138867 -0.4587424 1.4047836 -0.5166266 -0.13074382 -3.2034092 0.8997641 -3.1029642 -0.7153647 -1.2253903 1.8097886 6.725688 3.046878 -0.51904345 -2.241461 -0.38535017 2.6134648 1.0122708 -2.510787 0.98630893 1.0480744 5.3184466 0.7134226 -1.0986029 -0.15829927 -0.31756473 1.5918831 -0.9219576 1.6229031 1.5676157 -1.544164 -0.9196437 1.4214984 0.9018879 -0.74114794 -2.9865193 -1.2522086 -0.8619367 0.3183303 1.4105333 -2.7439697 0.8575455 4.1857853 -5.7008443 -2.1729474 -4.8025317 -2.4535737 1.5118079 -1.0293822 0.07950955 3.503488 0.19309348 4.217652 4.4777207 -2.4458477 -4.058525 -3.2017298 6.2114472 -5.516575 6.825667 3.7380984 0.8374548 2.9949734 4.193189 -3.6262622 -6.8316636 6.554248 2.602414 2.0929453 0.8436917 -5.1576037 6.209771 2.086073 0.063550785 -0.013709515 -0.23177922 1.9675525 5.180875 -6.7154393 -1.1588421 5.9307837 -4.949339 0.52603114 3.1754894 -2.4830892 -5.2997866 0.35601205 -0.14202769 -2.0065794 3.611166 0.66312796 1.4377351 -2.5050397 -2.9737275 0.07030868 -6.625408 -0.84058905 4.402912 -3.6379845 7.698228 6.1308136 -4.727769 -1.4328285 1.0440854 0.78763926 5.3065934 -1.2518971 3.2276251 -3.3051062 6.7790084 1.5000944 -5.195885 -1.5229512 3.079558 0.77086973 -2.730231 -1.1338781 3.2139935 1.0975922 -5.6751075 4.268141 -1.0322403 0.05053719 6.4380317 2.6079495 -1.7472488 -1.1996241 -2.8404107 -1.5853214 1.6362417 -1.032321 0.7788741 -0.2636527 -0.2869085 -5.8919344 2.5722103 3.116223 -1.1887028 -0.3209541 1.192242 0.03344246 2.9488578 3.9255667 -3.9361343 6.173421 5.045265 1.8982253 4.498779 0.5987041 -2.6768374 1.6789877 -1.2587287 -0.026437245 1.7332629 -5.88292 -4.893097 -0.7579206 -4.7606654 -0.09682605 7.128892 -5.0296206 1.3191 -3.0260296 -0.4764801 6.061862 0.3539285 -1.613006 1.9545481 3.2420094 -1.75072 0.37849927 1.3293579 2.3032515 2.177962 -2.3690524 -0.25050038 0.54451257 -1.0235933 -1.6682049 5.375694 0.6480415 -5.26305 2.289666 1.5855441 3.6919081 6.0203795 -0.90265036 -4.7587595 -2.1925826 4.0650887 -3.9840052 0.70984834 -5.76044 2.3931115 -0.80665374 -3.079573 0.5282281 -2.3047054 -0.17642398 0.45887804 1.2162459 4.463934 4.1689925 1.1438234 -1.1249985 4.2350297 5.1723437 8.5880575 -6.031366 3.0042088 2.876883 1.773739 -0.71120715 -5.9254885 -4.105997 -3.3132403 4.5073347 5.2250276 -0.29605862 3.5137172 -1.1941559 1.4150331 -0.66431046 6.026763 2.3538237 2.6263473 -3.983495 3.9036763 -2.5809846 1.1526206 3.6195307 1.1995066 1.4383036	Nitenpyram is a C-nitro compound consisting of 2-nitroethene-1,1-diamine where one of the nitrogens bears ethyl and (6-chloro-3-pyridinyl)methyl while the other nitrogen carries a methyl group. It has a role as a neonicotinoid insectide. It is a C-nitro compound and a monochloropyridine. It derives from a 2-chloropyridine.
129626631	4.179204 8.7046995 1.5511181 -4.3630724 -1.4394842 -6.788069 -5.404104 2.9521916 -6.6298785 6.33835 8.335546 -6.4261136 1.7061422 2.3805888 1.005905 -4.2645135 3.594203 3.685069 -12.630342 3.3552794 -3.9928062 -5.1362605 -2.7593334 -9.210911 -6.281111 7.296953 3.4424543 11.045108 -4.0845747 -6.985654 -0.44855803 -5.838648 -2.7136035 6.0235515 12.692955 4.953726 -1.3785114 8.764983 -1.6929982 4.7901087 -0.3796304 -6.057501 0.5035386 0.029840004 -8.702663 1.693083 -0.98274136 2.1094034 -1.8012815 5.126683 7.7120924 3.9566393 7.2413034 5.5781507 3.605 -4.149632 -0.2312975 0.47548097 -0.06524399 -4.055306 1.2346593 -9.072626 -0.3463526 10.141029 2.7231507 -0.64898264 2.7707484 0.00022483617 4.344877 -8.521211 3.755824 0.60238594 -6.063306 1.4156324 -1.3113587 1.845484 -4.8334494 7.4298496 2.085586 1.5010694 -5.011448 -1.351816 2.147778 8.102882 2.3283353 -2.0890605 0.27556044 0.3025316 9.007529 -6.68516 2.1506822 3.6501727 6.090553 -2.2516525 -2.0987086 0.75263774 0.032249242 0.42089882 1.3199879 2.3375497 5.2052116 -0.018485516 -6.509608 -2.2136145 -4.7976055 5.4690547 -0.9886753 1.2743949 3.7460892 7.046821 -5.4984665 1.069505 -9.442499 -4.196609 1.4929392 0.10185678 -5.417182 5.0194564 6.4668646 8.725613 11.717777 1.2767022 -0.6855166 0.7830274 7.118109 -16.463398 9.471061 11.521487 -4.942827 8.020845 9.4837885 -5.2809772 -5.1515503 3.481003 8.94312 -3.7463167 3.6460886 0.97080946 11.54801 3.2383325 -2.1004856 0.37281173 2.361446 6.88925 9.391185 -12.353786 -3.2100666 9.224055 -7.1012506 -0.18894246 -0.45684224 -1.3185025 -10.051232 2.3260622 -2.1439483 1.143424 2.6049118 9.155651 12.804232 -3.1785083 -11.379262 5.410877 -1.3922589 -6.151229 7.4958715 -0.30243462 5.6370635 8.422222 -3.962253 5.253449 -0.35950807 8.597057 -0.12844828 1.5087771 -2.1279879 1.4955897 10.68123 4.7628126 -4.754449 -6.656381 0.35588768 2.6980832 -7.0848875 0.23515044 6.356039 2.1700687 -3.36129 -2.891266 5.37547 6.8679757 3.0282419 10.597453 -0.12883815 -1.3190435 1.5184178 5.5094533 4.680939 3.6785307 5.0739565 1.6728204 -1.0484145 0.63508624 2.1907756 2.1075718 3.575187 -4.7339673 0.16104655 -4.356535 2.711247 -1.3897921 -1.7163213 0.80058444 5.213336 -8.927572 2.7021353 -1.7824644 -0.83789515 -6.0071287 4.9296045 -3.9620275 -2.164226 5.3906617 -3.983216 5.246242 -14.148422 2.0081792 -7.8101597 -0.3910421 -4.453763 6.0111513 2.7159069 1.0593183 -0.16016346 -4.011324 3.0699673 -1.4894916 9.778751 -2.9524374 -7.193152 -6.3289533 -1.7532971 -2.2146904 1.2237352 -3.7556462 3.335564 3.7432535 -1.7853894 -1.2099628 -4.411664 7.6543407 8.396221 1.9615047 -1.7847836 4.214446 3.581947 -3.023195 8.985445 -4.3826146 -8.868528 -4.9081054 3.6851456 -4.904856 -2.6739948 -4.121996 2.5598264 2.5498836 6.371606 -3.5754366 8.42848 -2.545327 -4.3592935 -1.2315336 1.0107896 1.3019464 1.6583902 10.9488 0.17058918 -0.3985657 5.869365 -3.686441 -6.156973 3.6599472 -2.630958 1.4279304 7.6209598 4.2388744 -1.112784 -3.57778 8.053297 5.9412255 5.911207 1.595662 6.789451 -1.9390349 2.7402587 -3.8202586 2.140732 0.742293 2.256763 2.7277844	11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.
136648279	1.621953 11.715287 -3.9885771 0.2948162 3.7358081 -12.141204 -8.195978 6.207829 5.79088 5.1521454 5.932952 -11.065583 -4.1681542 13.543086 1.1444223 -4.4863214 2.5626612 0.17640375 -19.880898 5.569769 -7.053892 -7.793596 -15.138165 -8.380175 -7.6518483 5.2922454 -2.3018787 7.9342694 1.3535719 -6.62313 3.9461327 -2.6741428 5.579158 11.976722 14.515765 1.5728667 -2.6221042 8.330933 1.484837 -4.5395966 -4.4281654 -2.1563613 0.13003564 0.93730116 -9.816251 -1.3502586 4.066156 1.5970489 -1.6174382 6.7256913 9.887659 -3.9673696 6.6572723 8.294317 6.348786 -4.7189 -0.11253369 -1.5028393 -5.3950686 -3.9473183 0.4350409 -6.6829567 2.889497 11.149759 -4.381617 -1.8910065 2.2035975 7.5544524 -2.3643408 -1.8024018 2.2418578 -0.90357494 -6.8201957 -0.2955017 -0.9055437 1.6965959 -7.0917573 7.7140417 5.660417 3.3289795 -7.2496624 -7.9041657 3.0355704 8.492588 -3.2417 -1.735046 6.2229667 2.436166 7.3075514 -7.572536 -1.7836607 0.19859809 2.3356626 -1.3628086 -7.2575383 -2.3291678 3.2463515 -4.0998635 1.5058942 2.002283 4.4818134 2.3592403 -11.809681 0.24065399 6.9814296 2.4723523 6.207478 4.6405344 1.2254444 6.6470766 -6.1192684 1.143116 -2.3705456 -4.356117 13.702648 -6.9780784 -1.5184218 1.239565 14.574855 11.522137 9.484044 1.9144433 -15.894976 -3.2333186 8.7472315 -12.083303 17.153269 6.0889077 -4.552023 9.023494 3.7962751 1.7202208 -11.141135 8.731259 19.56317 0.887616 7.7177973 1.3823421 13.84088 12.040212 2.6502593 -5.1714215 6.4238825 10.837237 12.186561 -0.8191821 -6.7324953 17.503561 -15.727696 -1.5555208 8.073312 2.8363676 -14.347765 0.1074429 -2.879327 0.7121792 12.973405 7.7023835 8.087798 -7.347912 -8.489749 -1.204849 -12.9295435 -4.761341 6.5944953 -8.215728 18.514029 8.475526 -6.09553 -1.2353698 1.0939188 -0.73631 7.983259 -6.7821975 1.053128 -1.4164237 10.482823 2.7343178 -0.82120943 2.4809494 -4.02959 -1.1575898 -3.263651 -3.2844353 8.248135 -0.9405555 0.8085101 -4.49141 6.5650177 -2.7609913 11.869044 2.092108 -4.259916 0.37666774 -7.168507 5.4041657 -2.5700312 -2.1177619 4.238552 -1.6437021 0.6606582 -5.0863795 3.6924872 9.887186 5.28631 -0.024022419 2.9568515 -6.068036 5.5556297 2.0053163 0.89287233 3.9018564 1.6399559 1.7217352 1.9956076 7.0148973 1.0660874 4.0590715 0.79265463 -5.1326513 -0.30023807 -14.064229 -5.205978 3.597599 -11.227241 -6.3952956 -3.5149088 -10.007328 0.5136486 -1.638531 -1.8548696 2.964416 -0.843215 3.0046768 -0.88789076 1.7332143 9.2360115 1.9810262 -0.6419878 -0.6669338 2.8279128 -11.960366 -7.0508437 -0.3049718 4.026892 -1.8644198 8.166433 -3.7657661 -3.7755618 -1.0636752 12.163508 2.195411 3.0884027 7.1595364 2.492672 5.204597 5.1600413 -15.407408 -6.4021792 -5.066807 -2.609266 -5.170008 -5.2752604 2.0221243 -1.3245523 -2.7179012 3.7539437 0.114880756 8.595793 1.8716799 -0.8038314 2.205902 5.366139 3.571239 13.884155 5.2269735 5.7840576 -3.0969653 -0.9052206 -0.3421056 -1.4588529 -7.6369333 -1.5217448 1.6469389 7.0700955 -5.711683 -6.5522633 -4.289289 5.1134977 -1.332467 4.7429543 -1.6657819 12.926692 -3.9222634 4.162238 -10.594025 2.0731726 -1.9107544 1.7538362 1.8112099	8-(6-aminohexylthio)-cGMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylthio group. It is a 3',5'-cyclic purine nucleotide, a ribonucleotide, an aryl sulfide and a primary amino compound. It derives from a 3',5'-cyclic GMP.
44631736	-2.4508305 1.3079662 0.4314256 -2.0733936 0.25673595 -6.4351797 -2.5296867 2.8404753 -2.4712396 1.3165454 3.5910547 -4.577652 1.237464 4.0616884 1.8895723 -0.9079308 -0.33113065 1.6801782 -6.623107 2.8524241 -6.847404 -2.9878006 -1.9474344 -5.6877017 0.33000708 1.0345181 -0.42133403 4.4795117 -1.4750651 -2.280731 -2.116809 -3.793167 2.557633 1.2270077 1.5620584 1.8778697 0.7415994 2.6975207 0.14511812 2.723667 -1.4278735 -3.2642548 -0.8893192 -2.6421497 -1.2973468 -0.5149331 4.456077 -0.12064599 -1.2929081 3.7855246 5.3891525 -0.13396344 3.5576646 3.8326478 0.32075456 -2.7235007 -0.9477664 -3.752222 -3.6641812 -0.08441969 -2.7660646 1.127679 0.06649453 -0.56351477 -2.0988195 2.4895182 -0.68798465 -1.579233 0.40817344 1.2507458 0.5053339 3.2165487 -1.4266986 -1.0570863 -3.079502 0.05983649 -3.2011974 1.201138 3.9518747 5.842306 0.647807 -2.1712513 -0.09653857 0.5298054 -0.55843216 -1.5040199 2.9974039 1.3092135 1.7875402 1.0634681 -0.54920447 -1.0920613 -1.8076591 -0.70710754 -1.7023785 1.809873 -0.6211391 -0.12920648 -5.223135 -0.69591266 -0.71605664 -1.0109392 -5.089165 -3.6543164 2.1483233 -1.1643627 2.3180342 -3.6875439 0.36515638 2.1023676 -1.2124045 -5.0746207 -3.1468601 0.28928745 5.801744 -3.0295649 4.474686 0.1922854 4.142644 4.4762473 3.3492465 -2.0360274 -5.6202693 -0.6271104 4.3586774 -4.8925467 4.184668 5.479835 0.66910213 1.9430362 6.744755 -1.6487064 -6.8041553 1.3416036 5.514928 2.9106123 -0.27775493 -5.747952 4.2001686 4.0600157 -3.3269975 -0.7226605 1.5814846 5.9514604 7.6454353 -4.180261 0.84758586 1.7412004 -5.0692945 2.327129 3.5264528 -0.006814152 -10.941467 -1.1848844 0.30466753 -0.76277155 5.247286 -0.12711382 0.50775 -3.270757 -1.3464428 1.6503103 -1.5259374 -5.361078 3.424349 -6.272789 4.2986946 1.7020484 -2.114529 0.3852894 -1.8046693 1.3092071 3.7772775 -3.7438931 3.7148314 -3.2459795 3.1528308 0.40371338 -2.236138 -3.7854724 7.976236 -0.05810134 -2.1232524 -1.2448242 4.408501 -2.419 -5.7905736 2.77792 0.22718053 1.6079103 7.6226196 2.2610612 -0.7194262 -1.499189 -7.1086264 1.1227368 1.5268899 -0.37586448 -0.84800464 -1.9338527 -0.49987033 -6.46846 3.4946387 0.5120987 -0.39496905 0.74564636 0.7235043 -0.7243926 4.0205393 3.4137728 -3.1307561 5.3891854 0.36922798 0.6538466 5.2374864 0.5072153 -3.4346752 1.6048677 -0.4920702 -1.567804 2.0972545 -3.0617068 -3.390512 -0.8698258 -6.940683 -0.26664552 2.4215999 -3.7252896 0.8288778 -1.136669 0.14645368 5.3655133 0.6336897 -1.315966 0.63732326 -1.4194844 1.372592 0.13885923 1.9281704 1.9081199 4.248642 -4.112708 -2.7966397 -0.9827488 1.2996132 -2.8632114 0.8895974 2.6299024 -3.693158 4.005378 2.877976 4.3138747 2.45375 1.7814807 -4.8688717 0.5872958 3.5835297 -8.302895 3.5870786 -3.3862598 0.25634864 -1.7558247 -1.9124386 1.0258499 -4.90124 1.1354394 1.046116 1.028053 3.5757048 0.9355982 0.9715205 -0.8973618 1.5589758 8.982324 9.21774 -3.6043015 4.4196916 2.762325 -2.866722 -3.3119273 -4.1062675 -5.877523 -7.276768 2.3151803 3.9708924 -3.8653798 1.7027267 -0.41493082 4.324104 -1.4761262 4.767079 2.4896727 5.1651764 -4.7920537 1.1279987 -2.0206916 0.23421536 0.9281932 3.707935 1.8422363	5-bromotryptophan zwitterion is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-bromotryptophan; major species at pH 7.3. It is a tautomer of a 5-bromotryptophan.
101977	-0.28568166 0.72082686 -0.0071098655 -4.2741637 -1.5719604 -1.6444677 -0.84785837 1.4783368 -1.601326 3.0742931 1.7795998 -4.150622 0.6815445 1.9533408 0.780098 -2.415035 0.117385864 -1.1198919 -4.2599626 -0.83538586 -1.5395851 -2.4036508 -2.3704057 -4.471655 -2.0678587 -0.21091159 1.2524494 6.338012 -1.8622651 -2.8245955 0.09495556 -0.8831599 -0.80820596 1.7041986 4.7342234 2.5381422 -1.1193429 2.242024 -0.8671387 0.3929671 1.6812655 -1.6905413 -0.33428845 -2.529373 -3.580597 0.93523437 0.04663284 1.5676847 0.9022643 4.0438895 2.0097306 -1.1707788 2.1406035 2.5089052 1.6569108 -1.5563589 0.28056806 -0.6396022 -0.19650102 -2.9768584 0.15292054 -3.1536355 2.2325404 5.0485682 -1.3507476 1.65915 1.668323 -1.3338058 1.2479136 -0.34432483 1.2255819 1.3604155 -4.228422 1.1594088 -1.5381858 0.060314395 -2.232437 3.3123205 1.3991647 -0.7413644 -3.0457916 0.67932975 -1.0220423 2.0915358 1.4608719 -0.97033435 1.7400463 -0.7055746 4.599072 -0.76657695 -0.8231574 0.40079048 2.68699 -0.3843639 0.10535039 0.7677006 0.6438859 0.81032395 0.7545622 0.4132586 1.451427 0.81132555 -2.6726193 -1.2178388 -1.9397808 1.8475782 -1.0528908 1.1857896 1.1700302 2.3790054 -2.4413497 -0.33640233 -4.431364 -1.5068643 -0.16860703 -2.216993 -0.9188791 2.6401904 1.921887 5.1721807 3.3350236 2.0771222 1.2286072 1.7325859 -0.19592033 -5.2186365 4.0917344 4.6220183 -1.9919231 1.9523664 3.8371356 -0.98261553 -4.4740477 2.4777784 2.9632497 -0.54172885 -0.7707564 1.9436045 8.241831 2.0257757 -3.982497 0.04135468 -0.637876 2.8397834 2.9780302 -8.151793 -1.6357802 1.9505347 -4.6963115 1.2684463 -1.4253812 -0.97657675 -5.6551404 3.5396206 1.7549233 -0.7231988 2.409863 4.2512794 5.840799 -1.4142271 -4.8848376 1.0093218 -1.3263901 -4.420385 0.5028649 -0.0342613 2.1174054 3.5840309 -2.968187 1.4044814 1.8303022 5.2868857 -0.58641255 1.4163077 -2.548981 -2.1339993 5.1659403 4.940951 -4.1006575 -4.997817 0.27628443 0.024653113 -3.0300431 0.6203657 2.8590364 1.568324 -1.2609388 0.8640141 0.9667422 1.794444 1.1512109 5.6141467 -0.0034367144 -1.01625 0.9238551 0.8559672 2.076308 0.9403835 1.3940066 1.9838762 -0.34521577 0.5308716 1.9868913 3.312948 -0.017350499 -1.5006075 0.8525361 -1.6852202 1.2810531 0.6411125 -1.5664947 0.3556829 -0.87792766 -3.5484986 0.012480158 0.040809423 0.29778686 0.25278667 2.8350935 -1.1271313 -0.8524375 2.4549139 -2.4009898 2.2104244 -5.369681 1.3590918 -2.291614 1.817894 -0.841496 1.9222382 0.75932753 0.76573974 -1.6370802 -2.2567174 2.111653 -0.3099 2.0067968 -1.3117898 -2.2667232 -2.3101842 -1.0382943 1.5568284 1.0968256 -1.4180238 0.88879114 1.9319655 -0.5305681 -0.7132866 -2.386294 1.8971004 1.8276733 0.16368644 0.84274364 1.5103036 0.7564178 -2.0751147 1.8479179 -2.0146692 -1.3063148 0.040293366 -0.7839069 -2.9394286 -1.967234 0.11785123 1.3016083 3.0401223 2.39239 1.434504 2.5277007 -0.7759174 -1.2680035 -2.3174393 0.28321522 1.5713923 2.510151 2.1420238 0.2928294 1.0019488 1.9623203 -0.7034941 -4.8390703 2.9110255 -1.6362659 -0.30474013 3.5005276 -0.93485415 -1.270808 -0.3451365 3.9391584 3.0276308 3.2485566 1.7126925 3.0128777 -1.1888102 -1.0498729 -4.995664 0.5088209 1.1371344 1.0311078 1.7099379	(R)-(+)-citronellol is a citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3R-enantiomer). It is an enantiomer of a (S)-(-)-citronellol.
10427569	1.3841592 2.395415 1.6168175 -5.910299 3.1163793 -6.14023 -2.3515534 3.5604062 -5.136613 2.719289 6.066891 -7.827925 1.2191949 0.53117216 -1.3592205 -4.47525 -2.433828 2.7052019 -10.576561 0.73076093 -4.8487515 -5.8550315 0.46028355 -8.59282 -2.8805556 6.180133 0.0329413 8.950693 -4.0529065 -7.788025 -0.4238017 -6.7453756 -1.9064722 4.311207 5.433532 5.754989 -4.113311 13.306405 0.17796811 8.551812 -4.033451 -6.098194 -1.7673954 -1.9852126 -10.448567 0.745603 0.35577092 0.8844831 -0.09028904 3.8812492 7.2345 1.6061736 6.339189 2.568079 6.180636 -5.4343433 3.0261414 -1.4456736 -1.2095336 -3.3431652 -0.46701154 -8.974873 2.585123 9.023729 2.4078617 2.3518412 0.9973117 -0.846785 4.0057626 -3.4919505 -0.26702136 1.2883805 -5.8733726 4.7408166 -1.8147789 0.9233096 -4.3484435 3.480223 1.1096147 4.0996385 -5.0178447 -1.7866763 -1.4356378 5.68196 2.5592418 -1.37862 3.1628027 3.7541163 8.503986 -2.814333 -0.6291408 4.689373 4.625265 -0.35119382 -1.3760073 1.3985101 3.3599043 0.40058562 3.7523093 4.3793206 4.310867 1.9925388 -2.7535806 -1.3770056 -10.206019 2.9009635 0.071710646 -2.803693 3.3921256 9.189872 -5.8596845 2.1387734 -8.9882965 -1.3059392 2.7216146 3.9035985 0.35106328 3.9581056 4.3159943 5.829204 10.17673 0.37326807 -4.8478584 -0.86778146 1.9602462 -15.566266 9.029572 12.017333 0.94049966 6.0027394 9.496934 -5.9071794 -4.804437 3.4870396 5.1249332 0.37893242 3.1883292 1.6881617 13.375118 0.54999727 -6.3574367 1.5421427 -0.08057511 4.088848 10.925532 -12.140566 -1.5622716 8.3140135 -6.090695 1.1998725 2.8480265 -0.1801054 -10.286418 1.8581825 -4.234905 3.9091368 4.533525 8.247819 13.353208 -1.1119896 -8.736779 4.9809804 -4.4296627 -7.9301863 6.020532 -2.3953204 4.495969 9.396532 -3.3162024 7.055604 5.3477893 9.416142 -0.23441882 4.4944673 -0.81092334 0.003531769 14.2408695 4.718066 -9.597629 -11.618087 3.6246753 1.3073096 -5.0928664 -2.3631535 6.3817406 2.9344592 -7.1111555 3.2867756 3.354875 7.7077 6.940625 13.319013 -1.0372195 -1.8508688 -1.2146242 -0.018084228 1.5889524 6.9976335 3.9019265 0.787876 -6.594712 -1.3648096 2.6769686 2.3482943 2.7733917 -3.6324787 2.2020564 0.21354161 2.6014585 2.735121 -4.2234216 -0.7640077 2.655337 -5.8416834 -0.3717882 0.41051322 -5.702968 -0.792055 7.8681126 -2.0481603 -2.19287 6.183377 -5.1844683 3.5708737 -14.274216 0.011401281 -4.178653 1.1636693 -4.5365524 4.428238 4.2073865 3.6339993 -5.443532 -6.425872 4.1990595 1.7543099 10.244603 -0.72050047 -4.932678 0.7788956 -0.5677842 -0.049120523 2.8982098 -2.3524594 3.1597025 0.71077 0.8895479 0.30875257 -3.4772973 4.011126 4.6902237 2.7862563 -1.4647739 1.1318547 0.7423856 -1.2594736 6.236864 -4.1477265 -4.1832895 -4.4635253 3.8902953 -6.0852575 0.085341394 -4.7483387 6.704408 2.0597587 0.63054484 -5.61049 7.025538 -2.3647218 -5.278779 -2.2041512 5.0481076 5.72845 2.9572508 6.916101 -2.0135179 -3.4264562 3.3000383 -5.9087315 -4.6502337 -1.0389581 -2.6497843 -0.77474093 6.2776723 3.8137884 4.083494 -2.7673693 3.710819 1.2954216 10.453438 4.144756 5.722981 -2.9593694 3.130332 -9.53759 1.100166 2.9682755 4.897289 5.3266277	O-dodecanoylcarnitine is an O-acylcarnitine having dodecanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a dodecanoate ester.
137333839	2.4597821 3.5718315 1.6465772 -5.440887 -0.57200336 -4.661009 -2.1710134 4.0496254 -4.572716 3.9789684 5.124313 -6.266399 2.0558152 -1.6836843 -1.441848 -3.5002377 -0.68655556 3.7625117 -7.1354156 0.07571298 -4.657969 -4.0942116 -0.64931357 -9.650118 -2.8176508 5.3966208 1.6897743 6.8834767 -4.172347 -4.839206 -0.0940806 -4.9252143 -1.1012493 4.2393355 6.7161384 4.7431164 -2.704898 8.623982 -1.874979 6.824013 -1.0890132 -7.0752735 -0.341875 -1.3701745 -6.8154974 1.7210242 -1.4402409 2.0999846 -1.7543232 4.320081 6.198131 3.0983107 4.8934565 4.806435 3.3754559 -4.688074 1.2673663 -0.63604665 0.2692305 -2.2968888 -0.9184236 -7.351892 0.66712904 8.741533 3.7742972 1.4214067 0.87170273 -1.4066349 2.6845045 -3.1817255 1.5210037 -0.5163877 -4.2597017 2.7164989 -2.5565243 0.8984653 -1.4418141 4.0114603 1.6762035 1.1587439 -5.117971 -1.5112195 0.76426184 5.1327553 1.5482643 -1.492758 1.520428 2.657823 8.126428 -3.7657075 1.7806928 3.6602888 4.024755 -1.3025082 -0.60599065 0.18897507 0.5575912 -0.11246891 2.1289372 4.433108 4.0403776 2.7700942 -4.496036 -1.9266287 -5.7531147 3.4422655 -0.15774192 1.2304367 2.7891088 5.908594 -3.965409 2.1965306 -6.6873198 -1.3297652 1.0167919 -0.549508 -1.6487328 3.256927 5.4775996 7.2473125 9.438076 1.908191 -2.9094481 -0.5644376 3.1780598 -11.188814 5.728544 9.719709 -0.8548 4.5829268 9.142478 -4.7015433 -3.9176478 2.7284687 5.7576823 -1.9097177 2.755931 0.92930144 10.50132 -0.05041644 -4.351136 0.8139542 0.7880089 4.8233056 7.907881 -11.481096 -2.7001693 6.7289715 -5.365231 0.589991 0.21027938 -0.40798855 -6.907617 1.7777952 -1.9568874 1.8378764 4.2466507 6.601296 9.909216 -0.47849816 -8.23398 3.2832165 -2.8231666 -5.9121866 5.640368 -0.4954193 3.9309926 6.477523 -4.008559 5.215969 2.0233455 7.4208193 -0.90855694 1.221374 -1.4379761 -0.49977332 9.791232 4.4057508 -7.713975 -9.712085 2.0051196 1.3036717 -4.292717 1.3659042 5.299944 2.4769022 -2.651211 0.20347446 4.32373 6.7347584 2.1250706 10.400717 -1.5613922 -1.297404 -0.48050213 2.3487802 1.9628506 4.518237 3.294555 0.6677697 -4.1610265 0.38734028 2.7204866 2.0886738 1.3489292 -5.1033354 0.86594135 -0.33933783 1.8341658 0.797013 -2.7342916 -0.22190385 3.4479675 -6.1875954 1.5643646 -1.5868053 -4.7111745 -2.9146667 5.7474494 -2.9390712 -2.5379465 5.408836 -4.0835457 3.7794342 -13.603744 1.5985935 -4.0443897 -0.045615837 -4.866883 5.1845937 1.0008122 2.1329167 -2.983873 -3.283269 1.9905671 -0.7470717 7.8349576 -1.3270366 -3.5331402 -1.0017076 -0.7896433 -1.6167178 1.8918127 -1.7567904 2.8120441 2.4636524 0.54361486 -0.71058303 -3.7432232 6.538148 5.5119576 0.19735092 -1.0817202 3.3150823 0.74358165 -2.7653048 5.9364767 -5.367747 -4.2844048 -2.8479557 2.096649 -4.190538 -1.4245571 -2.927388 2.961549 1.5399152 2.035684 -3.6126978 6.807296 -2.7703488 -2.9594986 -2.5926857 0.73036194 2.8084314 1.3456616 7.7602487 -1.2361097 -1.7863371 4.3993783 -3.6336179 -4.800522 0.6695186 -3.2685401 -0.92627656 7.2064104 3.3782873 0.8298951 -1.7563701 5.1849213 4.9706492 6.759655 2.0969188 4.737293 -1.8559693 1.846435 -4.795861 2.931471 0.22012314 3.3415732 2.830237	2-hydroxypalmitoleate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxypalmitoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from a palmitoleate. It is a conjugate base of a 2-hydroxypalmitoleic acid.
46878582	4.690584 8.087398 3.5025368 -6.693013 1.0384908 -7.8489738 -4.189073 6.123949 -5.000125 4.7124443 9.819023 -7.6715217 0.2968616 -0.55291796 -0.6100586 -4.247099 -1.9828978 5.1492977 -11.177344 0.95046055 -8.136071 -5.328877 -2.9794333 -10.694851 -5.4488497 7.5104575 0.92284673 8.229114 -5.7656527 -5.65952 0.6040907 -5.664051 -2.0279925 5.5349536 9.690295 6.0680175 -2.8087356 11.30092 -2.999084 4.675006 -3.455042 -9.132525 -1.8799881 -3.0876038 -8.9216385 2.4819891 0.20756307 2.0629551 -2.3892832 4.3455343 10.232728 2.5271864 7.0421233 4.963021 5.5645385 -7.0788 1.4826394 -1.0527021 -2.1604528 -4.676692 -0.16382897 -10.419329 1.9635764 11.524438 5.5715413 0.9052994 1.1922146 -2.021919 4.1023364 -3.9278061 0.5749665 0.13511297 -5.662387 3.9684522 -2.4643607 2.1983786 -4.2956476 5.6064563 1.5766674 2.5482185 -5.6539364 -2.442027 1.0122999 5.6752253 0.7652498 -1.68939 5.811786 3.6448894 11.203636 -3.9300256 1.9497477 4.0224996 5.3058815 -3.4250638 -2.1210163 1.6337756 3.1927552 0.19052908 4.582425 5.7524137 7.0245686 5.104227 -5.347007 -1.9057261 -7.67946 2.4417408 0.87048125 1.413675 4.5735965 7.974854 -6.33861 1.2278022 -7.7454696 -1.2315491 4.5959587 0.56797206 -4.2856255 2.0001156 7.7657385 7.9172783 13.433062 2.9178607 -9.26328 0.82607675 5.1615877 -14.869735 8.716937 12.298078 0.0018903315 6.2134576 10.212614 -4.814663 -4.8109717 3.6205127 7.7541137 -2.8191822 6.2917137 0.9482128 12.95145 -0.045123264 -4.1918054 0.5782633 1.3370501 6.324522 11.24526 -14.201113 -2.362821 11.89109 -7.559829 1.0359359 3.3569973 0.98109055 -9.509106 0.862384 -2.8320518 3.7436914 5.1676726 11.280434 12.877073 -0.77415824 -8.315143 4.5397015 -5.406609 -7.285491 7.711501 -0.6640818 5.9916606 6.8113785 -6.403419 6.7527933 3.8377664 11.000966 -0.59168506 -1.7218542 -3.159691 -1.0450274 14.350817 5.0059404 -6.122928 -12.124862 -0.3221286 2.9992075 -5.829841 -0.13903274 5.7884226 3.0621514 -0.92995346 -0.709315 6.32748 7.9434814 2.3283715 14.149762 -2.0499935 -1.4823642 -1.9681313 2.4390416 2.0498862 4.4616065 2.7949677 1.1467669 -6.4541526 -0.47926658 4.469372 3.7848356 4.0500298 -4.2254477 0.21156666 -0.56982505 3.1108782 1.7375863 -2.9915314 -1.4544952 3.482787 -7.1951976 -1.6969066 -0.9153797 -3.6527953 -0.47532523 9.947147 -3.0686753 -3.9580107 4.2479095 -3.521293 4.3786063 -15.512027 -0.09725323 -5.679548 -0.96838313 -6.1719503 7.3572826 -0.5370681 4.03891 -3.3994036 -3.188159 3.0072806 -2.8784854 10.539111 -1.8329613 -4.3503857 -0.9558604 0.01883765 -2.5975742 3.2358203 -4.90246 6.234392 4.036377 -1.1480825 -1.2698247 -3.2131739 7.8316298 5.71162 -0.27532804 0.5643066 3.024065 2.3086817 -2.8467083 5.158309 -7.9365807 -5.634684 -2.7752466 3.1906948 -3.5950823 -0.008764863 -4.806699 6.5182295 0.083375365 2.7670736 -5.1222706 8.342904 -3.5278783 -3.6312876 -1.9652597 1.0754944 -0.7334188 4.174428 11.57083 -1.3384023 -5.383463 6.25959 -2.5887759 -1.7732645 -1.3896486 -5.426313 -0.59685385 9.903639 2.525497 0.16696641 -1.5500377 6.1648607 5.434384 8.318034 3.1421318 5.607436 -3.5674036 3.310205 -5.5714493 0.90844697 1.6654143 4.3155804 4.511529	Sphingosine 1-phosphate(1-) is the conjugate base of sphingosine 1-phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a sphingosine 1-phosphate.
129626822	6.633017 7.3088627 -1.3304348 -5.7121763 -4.4021597 -9.478129 -4.643485 2.7783453 1.5706493 9.651894 6.4253244 -7.892822 -1.8975096 7.6130395 0.15583402 -1.32994 10.91462 -2.732829 -12.69282 7.412354 -9.772471 -12.862589 -9.347307 -5.0931582 -9.476426 4.9413686 5.342949 16.05967 -1.737468 -9.580062 -0.19564085 -0.75835276 -0.78061306 9.850103 12.73797 1.109836 -1.8022518 8.090457 -6.0166793 4.329385 -7.7961855 -0.063497245 9.885651 -0.7930243 -6.1226177 -2.1956615 2.8139238 -0.5170515 -2.7365425 7.8770847 8.012765 -3.606496 8.123126 0.3118237 5.708094 5.5232615 1.7702224 5.3426633 -2.1880233 -1.8469913 6.767252 -7.6478624 -1.4520404 11.761369 -4.743333 -2.9422991 4.6202664 6.80707 2.8767042 -5.4095073 -4.172075 5.73092 -9.162364 0.6711487 2.3076866 -6.198648 -6.2924733 7.8286524 3.6192887 5.039101 -5.891049 -5.014632 -2.792418 9.120766 3.3717015 -8.227526 4.625179 -2.245549 12.369709 -6.1505814 4.202585 0.21479534 -3.019015 3.7734272 -4.399804 4.9782896 0.5154942 0.9033717 -4.5262856 -3.2773044 2.775013 -7.087355 -11.030148 -0.8502264 6.9316006 4.185577 -9.226756 -7.3511987 -6.0031133 10.442745 -11.621707 1.5674374 4.446065 -0.23130076 8.523585 -7.417097 0.025819778 0.80475676 6.888198 9.289708 6.867253 1.6539016 -6.315676 -3.0339262 7.2980685 -13.25172 13.10397 7.246706 -6.576249 9.206047 6.9149966 2.3966887 -10.212795 4.291341 11.197076 1.0416923 6.556545 3.3661876 12.41503 8.401795 -5.7576165 -0.14418659 1.4785436 7.364497 4.7820706 -5.882039 -6.9901175 7.9982963 -7.107247 0.5273717 -0.3508859 -1.9245954 -9.33455 1.7315274 3.095394 -3.2262254 10.631693 5.7294087 9.358025 -4.6836905 -13.308425 2.1990469 -8.042468 -6.3169875 -9.78727 -5.9773364 12.584087 4.6452622 -9.620085 -2.6508749 -2.1079197 5.8553433 2.4453223 2.6811283 -2.908472 -3.9623094 3.9106278 12.712686 -3.9257028 -0.66948164 0.29614338 4.9820433 -8.6432495 2.536602 6.0942855 0.6279346 -2.1061585 -1.0308657 4.527657 6.282921 9.331177 10.081006 4.307135 -6.4367003 0.1630874 4.3308535 7.4457707 3.218214 2.8208678 3.5836802 1.6623588 0.16336939 7.1147118 9.632738 4.5295343 3.6235077 4.363231 0.48146197 3.6154997 7.607708 1.3788643 -1.3508844 -5.7478395 -6.7003675 1.9467348 4.028724 -1.7843726 -5.0041103 -0.52124125 -0.8226235 3.720636 -5.0312805 -4.804103 3.0688646 -3.1282806 -7.988477 -5.436034 2.149041 -3.3151414 5.382966 1.1788663 -0.4675358 0.53381187 -0.9214421 2.304583 4.124597 7.624916 0.009961352 -1.4225867 -7.53972 -4.4423485 -2.0081925 -5.3821692 1.3376242 -2.4124897 -1.9758556 -1.5055479 4.154809 -3.400965 -5.984273 7.5995336 2.0772333 -4.211122 4.236939 -0.42885995 7.3875713 9.19836 -6.11887 -0.6633079 1.9700353 -4.3346696 -2.4010072 -3.7714312 0.8420801 -4.346682 -2.7915897 2.5133598 -1.8648168 7.869238 -2.7228045 -2.9222245 -1.4104369 0.06523472 7.6349 11.16607 0.14513598 -0.63880664 -3.4662616 -3.1557856 -7.067237 -10.306747 -3.0319645 1.325043 0.25236717 3.727625 -8.837621 -10.932233 -2.527238 11.953088 2.7659683 6.247145 -3.3553605 15.841473 0.12638843 -4.764472 -15.187224 3.1686122 -2.3797069 5.27876 6.7169166	7-oxoglycodeoxycholate is a cholanic acid conjugate anion that is the conjugate base of 7-oxoglycodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a 7-oxoglycodeoxycholic acid.
10675618	3.193493 12.5716915 -3.2887285 -7.3614516 -5.1966934 -16.171362 -12.421342 5.746217 -0.53188235 9.566365 10.971899 -3.4643655 -0.115703784 9.179654 7.3547783 -4.2603188 13.830987 -0.12308951 -20.09001 7.802967 -4.4707394 -11.93705 -4.9950666 -4.926021 -6.3396435 -5.4549727 -0.9756916 17.58958 -1.1684227 -14.151147 -1.7043976 -3.6865091 -0.9459667 6.7315044 8.75591 3.4067519 4.66009 9.520848 -1.4241407 -0.9308265 -8.509417 13.346484 10.56751 -10.479527 -6.412057 -9.960436 6.504552 -1.5253327 -2.290758 9.641793 16.221264 -6.698509 8.830618 2.092729 3.9970667 0.821324 -9.302623 -3.6040044 -10.08465 2.7068002 8.029321 -3.8542998 -1.7337704 14.7074795 -8.0459 4.891969 3.1951904 0.9436459 3.7598586 1.0551012 -7.262334 8.251954 -12.712812 5.345802 0.20244983 -2.3958867 -15.559638 13.106481 5.5943794 15.690009 -3.1437197 -4.7734046 2.3333242 7.531423 -5.4265103 -9.549738 5.092597 -7.9929833 17.364994 -2.9955652 0.07022693 -7.693201 -2.2461884 6.5957727 -1.4277327 2.526257 3.3494363 1.0428485 -10.671268 -8.851978 -3.2275887 -10.726821 -10.323011 -5.3676796 8.65062 5.534594 -2.9735157 -20.743687 -1.1870545 7.6812887 -5.3291755 -4.530583 -4.159189 -3.659253 15.403003 -8.345731 6.392017 5.804029 4.660738 10.334283 1.4973083 -1.2625761 -5.847554 -3.1280413 16.019428 -19.864878 15.412301 8.410724 -0.11911489 8.317161 9.162921 4.106413 -17.36289 11.941491 14.330362 7.7095323 -4.0300336 -7.1077447 6.006922 15.475913 -4.197301 -1.0130737 -3.9994493 3.4308 17.65412 -14.239638 -5.575334 7.163313 -13.5267315 1.6655433 11.224321 -6.2931128 -19.954453 4.4555144 3.0668733 -0.22737911 8.6123905 3.6901205 11.893042 -14.936203 -11.733625 -0.50714856 -6.489465 -5.752948 -1.4961433 -2.441068 25.778097 12.111912 -19.496187 -5.99834 4.918618 6.5066056 6.598827 6.523806 0.5268674 -8.315772 7.5034056 10.4062395 -9.927175 -3.0192065 8.5386505 1.2324314 -15.894758 -0.52515864 4.135459 0.90651757 -16.778337 5.1332607 -1.5146677 2.0021875 14.430148 -0.031911198 0.30046073 -5.0082583 -0.9111614 -5.2513943 14.535218 1.6223375 -1.0784293 4.7589774 -1.9415841 -11.865317 4.436166 13.790584 4.1978436 4.6800084 10.345793 0.29726756 11.904838 11.145901 0.0025928617 5.034449 -2.7078831 -7.1104164 5.311805 4.6701846 -4.0277443 1.3411307 3.7497342 -2.0812824 6.0427017 -10.716059 -11.508915 -1.3533559 -10.262811 -2.7452857 2.3037195 3.089808 6.0711713 2.2130032 7.9891596 13.4334345 3.2115364 -2.4301705 -3.6975567 3.9373348 0.6025245 -0.5991904 -5.470596 -7.8995457 -3.1590288 -0.5658088 -7.781532 3.4327223 -5.8817787 -8.609389 2.6821194 1.6503838 -10.538497 -2.4624825 5.0232425 9.1565695 -0.0015808195 -5.2981887 -4.2112517 7.552061 3.527963 -7.6291924 3.250056 -4.346679 -7.4364038 -1.0141815 -8.861458 -0.538731 -9.96778 -6.443533 -6.6433854 1.8059947 4.683541 2.2638254 3.1310105 -7.108267 3.8443847 15.741237 17.140625 -7.2205896 0.42274866 4.316255 -3.046633 -1.3494382 -15.85299 -12.115913 -5.6874595 12.110486 1.5884835 -8.047087 2.3505778 -5.3461666 9.64809 0.5670083 7.1893716 -0.06694498 19.011593 -0.3278516 -0.76847297 -16.187136 3.3844662 -2.895661 2.7073379 13.0356245	Orbiculin G is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and benzoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomers). Isolated from the roots of Celastrus orbiculatus and Microtropis fokienensis and exhibits cytotoxic and antitubercular properties. It has a role as an antineoplastic agent, an antitubercular agent, a NF-kappaB inhibitor and a plant metabolite. It is a benzoate ester, a bridged compound, an acetate ester, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound.
70698365	3.785408 19.779287 -3.7278364 -0.82190377 5.64285 -24.054943 -19.461452 10.874656 14.4772 10.057417 12.46254 -17.940195 -9.960142 24.27443 8.91957 -6.0421796 4.137443 -2.8407307 -32.485725 8.840198 -13.953212 -10.953717 -31.617582 -4.3048162 -15.328482 4.4847965 -7.667418 9.567214 7.173217 -13.798107 10.458892 -1.4111234 9.156127 10.369152 25.006159 -4.4617004 3.2049465 11.298277 6.063406 -13.890915 -15.423361 -0.32057875 0.2555641 1.2787385 -11.468313 -2.8815908 8.585821 -0.90091556 -3.5781603 9.073905 17.607578 -9.633901 12.2241 11.134028 12.178135 -2.499954 -4.1278477 -2.003772 -11.239922 -5.574436 5.074347 -9.724376 2.8202906 10.122179 -9.433616 -3.5969172 6.141485 8.462519 -0.3843448 -1.5086436 1.382015 -3.6127405 -8.325423 -0.5879744 -0.7867615 4.5828114 -12.745779 10.460121 8.063574 4.464694 -6.4515305 -10.211539 6.5630684 11.837931 -5.955672 -2.208812 14.256852 0.09042594 7.8654914 -11.824054 -1.7117797 -6.914478 3.0531168 -7.0410047 -12.845719 -4.004071 6.8110113 -5.2301006 -1.9078728 -5.0044975 6.481872 0.9208356 -19.37534 0.5487487 14.960488 2.6827617 9.6086645 3.2013233 2.5781522 7.8818808 -8.532436 2.1618652 1.5327964 -7.671286 25.818161 -8.39473 -3.5290084 1.5825418 27.850483 13.829511 16.562561 -1.3747592 -25.471193 -2.7330987 17.054918 -18.408644 29.011057 8.4269705 -7.522913 11.970337 -3.3489764 7.871062 -17.300365 14.980542 32.82799 4.946247 11.838628 -3.9392893 19.259123 19.506166 11.254211 -8.167118 14.534206 15.138694 15.43868 -0.8837207 -6.4355597 25.401842 -25.092804 -4.737059 14.223962 0.6983206 -22.307512 -1.7355485 -0.3090462 0.072961584 19.749193 11.363541 10.945548 -8.314108 -9.160292 -3.490205 -18.805843 -4.952908 6.7091584 -15.664217 34.087326 9.1200285 -9.300489 -6.7951994 2.1682196 -5.442105 16.71757 -13.133984 3.5210218 -2.110112 6.1679525 -2.0407903 8.024382 9.615391 -9.068057 0.67745763 -3.208044 -8.419409 11.932555 -3.5577989 0.4947189 -8.143438 4.748809 -9.818513 20.812706 -4.5972404 -7.034972 2.7874877 -10.595308 4.4080043 -5.614143 -10.274177 4.4788375 -2.7390826 6.6163716 -4.370743 6.598879 19.186018 8.980993 1.3684913 6.27183 -13.544785 11.705316 8.049235 3.9489212 3.8953962 -1.5151882 8.802033 -2.5281956 14.713721 9.227266 9.330388 -0.10631998 -8.706973 2.4219756 -32.192978 -9.106607 2.9470515 -6.913951 -12.875297 -3.3814166 -14.849759 4.8072243 -7.7683573 -3.8748138 5.419328 3.6380346 8.231023 0.72618514 1.9451044 10.222769 2.6480758 -3.8943236 -4.4809303 4.3008184 -20.443312 -17.67871 0.9211141 8.174104 -2.2485492 9.217629 -6.3677015 -8.532604 -11.257258 16.823736 8.854623 9.933947 7.402301 4.5996346 13.297962 2.887052 -23.307636 -11.2946415 -8.21369 -9.344907 -3.760913 -0.7967421 7.3545456 -5.312195 -7.8551593 -0.25044373 4.37323 6.5798903 5.2124743 2.0949357 4.813017 9.924545 2.8802042 28.189928 1.1484753 13.405505 -1.2683357 -7.180459 7.7474403 1.5386484 -10.382429 -0.030057698 3.702655 7.255273 -16.063305 -13.731648 -13.697881 4.4546757 -5.9739456 8.323578 -0.178927 17.457783 -8.873674 4.7849536 -14.56212 -0.55836844 -2.9733026 0.43628132 0.26603	Cyclic di-AMP(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cyclic di-AMP; major species at pH 7.3. It is a conjugate base of a cyclic di-AMP.
45266594	7.299802 19.131393 6.6027527 -7.8530874 6.032917 -24.41437 -3.922213 15.083973 5.394843 12.909038 16.859945 -13.655784 -2.5576534 7.205926 5.305313 -10.365417 3.5500844 -1.5482528 -29.99734 12.095727 -22.632586 -18.534395 -19.054491 -15.177986 -16.45278 7.11296 4.4724884 16.531164 -7.3842893 -14.944967 -0.80184466 -3.6130662 1.2600343 15.239222 18.981016 7.667728 3.8275626 17.404594 -0.05311729 5.004485 -13.874828 -0.9336339 -4.276134 -7.864011 -16.640541 1.3271627 9.199053 -0.5015769 -4.074112 7.891415 23.083391 -1.5712433 13.491463 9.572081 18.123446 -5.240279 4.053375 -2.152681 -9.855859 -11.606118 6.242488 -11.316222 9.665418 12.189308 -4.282921 -0.40140676 8.647599 2.0150855 4.7825737 1.9243072 0.056191288 8.453417 -19.507385 6.017674 -2.678698 2.0652804 -19.009491 6.526228 5.747164 7.3547506 -8.4723 -10.9425535 -2.060358 7.3507185 3.059951 -3.8754067 13.19445 8.841448 14.6313505 -6.5884333 -4.8382 -1.1412579 4.9787893 3.3028235 -8.938739 1.8560083 14.441117 -1.1000687 4.3667746 2.448614 9.403397 8.176347 -9.954242 -1.8862529 -2.3283916 -4.7196684 0.23671272 -2.554174 6.8926835 20.512434 -18.354172 -6.616144 -11.747121 -1.254106 16.014183 0.101515844 -2.1055984 -0.2633357 13.808886 11.720328 18.684395 -3.345233 -24.977266 -0.6870048 10.841377 -22.233387 28.586452 16.045263 -1.8650379 18.906492 12.987539 0.37026224 -17.29192 17.715137 22.713097 1.8820269 7.2914186 -0.7941476 26.141338 14.14128 -0.5419969 -6.9114647 4.000382 16.90293 26.36032 -21.489134 -2.8426762 25.473957 -21.038721 2.6833923 14.336438 2.0199919 -23.028131 0.94708276 -4.181558 4.3005505 17.640411 19.70112 20.604963 -10.143791 -12.663056 2.9042225 -19.369593 -11.291097 8.23187 -13.130758 26.447254 10.773386 -18.44918 -0.80911046 6.139586 12.542577 11.172579 -7.619086 1.7275426 -7.4226418 22.989885 10.02281 1.2084423 -7.140737 2.6017346 -0.28463668 -6.6827636 -3.3501074 10.953024 -0.23098983 -3.6705163 -2.1573813 4.2391086 0.4874478 15.252928 13.818816 1.8788421 -3.524052 -8.714006 4.1413174 2.131034 -3.4879959 -2.5384858 -1.5175455 -9.5584135 -10.480003 10.991662 17.530655 2.4783378 4.6692295 3.3400161 -2.6429756 13.685966 13.625509 2.924719 2.102311 -1.0601015 4.6581054 -1.6620454 11.036639 -4.286522 7.67433 12.585823 0.34176287 -1.9492887 -8.008268 -8.131094 6.6195555 -15.934605 -10.851786 -3.8347366 -0.2822218 0.18023948 -0.9995798 -1.5902594 14.076824 -5.9177327 -6.6685266 3.5711136 1.2522513 17.732967 -4.751462 -0.9157518 -4.030581 8.266221 0.8753047 -1.2305988 -7.5683775 13.054732 -1.7465776 1.7101223 -5.266046 -4.3840322 -1.3975081 14.035453 8.17244 6.385445 0.25403342 -2.8169992 8.413507 4.8197303 -19.740799 -3.0026708 -3.1533575 -0.52774084 -7.684455 -1.9773513 -3.4862566 7.286227 -3.018535 6.033324 4.5938387 10.727179 -5.8795867 -0.21466705 6.5704775 14.072592 -0.3345499 23.706211 3.0221531 0.46617717 -12.922851 -0.813141 2.7984264 2.4282422 -6.864256 -9.847996 1.2200352 14.274105 -8.670573 -1.2362959 -6.97051 7.680449 -5.7402744 17.677235 1.0656626 14.436559 -8.112645 3.3741422 -17.860815 -4.5055747 9.150464 6.3435445 7.526421	L-3-aminobutanoyl-CoA(3-) is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino function of L-3-aminobutanoyl-CoA. It is a conjugate base of a L-3-aminobutanoyl-CoA.
91666323	-0.39136198 2.9274004 1.993974 -0.5616143 -1.6988723 -9.941605 1.4826353 -0.36266977 5.108577 1.8855811 -0.2672368 -2.2524521 -3.916745 2.0450463 1.001699 -1.2560313 1.1824179 -3.0593472 -8.888765 4.2248926 -3.4758577 -6.5785985 -4.3149033 -2.692133 -3.5930784 1.7740941 1.1441264 1.7643694 0.92369616 -2.1501572 -0.37543148 -1.082287 2.0392783 4.2682104 7.389111 0.58438396 -1.4466954 2.9231362 1.6151245 2.2330053 -5.3662243 1.0165236 -0.76900357 0.72033507 -0.9161228 1.2111651 0.09693143 1.9351897 -2.0550222 7.5025325 4.127294 -1.0556419 4.1698484 0.76381624 6.603706 1.1671332 -1.5409892 3.2689629 -1.6487981 0.042381823 2.5610745 -2.7261255 0.0979083 1.1389086 -3.043108 0.70441616 2.0339034 2.6092196 -1.040519 -3.8462389 1.5518407 2.6193042 -4.556236 0.3755235 -0.76257247 -3.6911266 -7.05077 3.6000192 -0.05861225 0.94394344 -3.260923 -5.232991 -2.6921723 1.1202788 1.7306422 -1.3259869 2.7709138 2.3981423 1.6240079 -0.3315301 -0.35911936 -1.1094766 -1.6672417 1.8857901 -1.2420063 -1.0501366 4.1560626 1.317372 -0.28749478 -2.3662548 3.8622723 -1.8421981 -5.732677 -0.39762142 3.9807355 1.0213684 -1.1072285 0.8166181 0.6479741 0.8099529 -3.666687 2.2910793 2.4910526 -1.1316584 6.0507736 -4.001647 -0.9545845 1.4709631 4.5227013 3.1192496 4.75228 -0.58018494 -4.5270834 -3.1255226 1.6603774 -7.049483 6.4427543 3.9154418 -5.495958 2.8882427 -0.23407742 1.838117 -4.528523 5.0279174 9.129889 2.0869646 3.374869 -1.4898876 6.8532214 4.8770366 -2.492242 -0.42481494 2.2475455 2.1922855 9.041652 -2.5507472 -3.314457 5.622609 -3.592915 0.3469434 3.6467605 1.1455737 -4.152538 -0.010700643 0.6206354 2.0540018 8.1726265 1.8290114 6.306542 -2.2101905 -7.6748004 1.4433542 -2.67139 -0.7747528 1.8483841 -2.752955 12.091609 3.0720522 -4.710551 -0.18245576 3.1861317 4.1828594 3.060962 -0.26730806 -0.34847096 0.8963015 4.4266224 5.027523 -0.22014047 0.17469403 -3.3700807 0.6809015 -5.5160236 -0.33175802 -0.49741006 -2.5695653 0.8570782 -3.2602324 1.210355 -0.4630686 4.0398045 3.0920417 1.6255982 3.2336338 -1.1492273 3.219586 2.1435971 0.88848686 0.19954884 -0.27811146 -0.25175193 -0.3921102 2.5689573 6.3562284 1.2026386 0.020099781 0.42646182 1.0381063 1.260396 3.9667907 0.42410123 -0.14950465 -3.2352781 -0.4143283 -0.42208835 2.5992904 -1.5755101 -0.29044306 1.8074882 -2.0854855 -0.3524328 -2.293291 -1.0993779 4.4074926 -1.7152759 -5.0500417 -2.6505551 0.35771364 1.5630304 0.46730024 0.5688735 2.1033096 0.74128413 2.035058 -0.8582431 0.014998328 4.3241854 -0.544627 -4.0297937 -1.9887545 -1.3181735 -1.843373 -2.9252546 0.17167217 3.745724 0.48793295 1.1818285 -1.1936345 -1.5420195 -1.5557091 2.3228638 1.8616109 -3.392979 3.6340294 2.9314969 4.220314 0.7528186 -6.565927 -1.6508491 2.2186894 -2.7139642 -1.8831918 1.673321 0.8586464 -0.62612146 -0.8426366 2.7920918 1.6914926 4.3795376 0.15250148 0.4828232 1.0559205 2.00616 2.4493396 6.161794 5.8073645 1.2621932 -2.5492325 1.2221514 2.4446177 0.3495701 -1.9167404 0.23032394 -1.1520696 4.4233747 -3.6999207 -2.675589 -2.1921215 4.6609564 2.1352406 3.5955815 -2.641505 7.3236184 -1.2666152 0.34379238 -6.652888 -1.1110821 -2.1261194 4.9756413 0.928282	Sodium alginate is a copolymer macromolecule composed of homopolymeric blocks of 1->4-linked homopolymeric blocks of 1->4-linked sodium beta-D-mannuronate and sodium alpha-L-guluronate residues, covalently linked together in different sequences or blocks. The sodium salt of alginic acid. It has a role as a hematologic agent. It is an organic sodium salt and a copolymer macromolecule. It contains an alginate.
91145095	-0.54023874 5.518443 3.1065955 -0.66865647 -0.6041589 -14.83945 0.16953225 -0.31130978 9.226797 3.8093333 -0.64061135 -4.534849 -7.4313946 6.879761 3.642967 -0.6335777 4.8914876 -5.5081544 -18.54752 8.794718 -4.290681 -10.723323 -8.544842 -3.9798737 -7.4585285 1.45815 0.6734444 5.4706955 1.4502635 -3.22368 2.8370347 -1.3592894 2.9644194 6.91679 13.877694 -0.5773091 -3.9721706 7.0337973 0.4299124 -0.47878027 -10.117855 2.675192 -0.58224654 1.627391 -1.801191 0.089946985 0.49124628 5.496483 -1.4330175 16.090027 4.968202 -3.1915689 7.073751 0.43391186 9.728697 0.53795826 -2.9217224 7.363456 -2.8790534 -1.499488 2.9555035 -6.442082 0.1359162 4.9357257 -3.7650433 -2.201169 2.9873676 3.855827 -0.9096731 -6.978783 -0.16725804 3.7607079 -5.647223 3.3900094 1.5281484 -5.32337 -11.496726 9.681039 -0.7985755 0.76371 -5.569572 -5.7369924 -3.467234 1.6619666 3.174203 -1.51525 7.5726 1.2096057 6.302562 -3.248633 -0.09496525 -1.3467351 -0.53698957 0.9990505 -1.4462442 -3.2845113 5.7277 2.445447 -0.2628911 -3.3023663 6.8531184 -0.8424258 -10.274435 -0.73674107 8.062617 3.7158391 -0.42423362 1.8755306 1.4648249 2.9700153 -5.2491045 4.4500833 4.614631 -2.244328 12.638059 -8.071675 -4.201648 3.4360082 8.340615 5.9925036 7.2859874 2.5069063 -9.610826 -2.8861322 4.4009824 -14.61642 10.54983 6.558687 -10.022957 5.5807476 -0.98219514 2.9222054 -8.818374 10.272476 16.064833 3.8448162 5.5162497 -2.1721115 10.681089 10.243845 -5.9834094 0.97403985 3.2856317 2.876085 15.523951 -4.6451254 -6.4805126 12.304469 -9.805376 2.3622441 7.036415 3.0025828 -7.0928335 2.4224 -0.23164904 5.1574945 14.366151 7.5495615 14.2208 -3.7158213 -13.408053 0.053570844 -5.826532 -0.8497893 3.2593677 -1.7797776 21.322716 5.293814 -6.9885783 -0.8719379 5.818792 8.51377 6.1113844 -2.8632214 -2.75627 1.0040731 8.685266 8.477256 -2.287041 0.027941346 -8.296178 1.3247287 -8.146066 0.28586355 1.0670727 -2.838709 5.023764 -7.4166145 2.0895925 -1.0930521 5.220129 4.149141 1.4498961 5.033802 -0.14422871 6.858444 1.2812865 0.8715648 1.4438553 1.5570476 1.4833992 0.048943743 4.595971 10.209909 4.5722055 -0.58479214 -2.1279523 -0.096784964 -0.3908893 6.4342384 2.0797522 -1.8075964 -6.4177046 -3.219417 -4.1739855 6.356708 -0.47623256 0.21337044 3.110028 -5.7144337 -1.3148202 -2.4176352 -0.3793084 7.4173894 -2.3392787 -7.7439013 -7.244113 1.8660761 3.5897183 1.5900285 1.025554 1.146821 2.779734 2.786364 -2.129932 0.56160116 8.320252 0.48792768 -9.804218 -4.4332294 -3.579795 -2.49746 -1.4757177 -0.20175728 7.045221 2.3740416 0.9339435 -4.1498036 -1.9092056 -1.8140306 3.0081687 2.5008183 -5.314882 4.0532875 5.5598435 6.29432 0.63752717 -11.731344 -5.6088076 2.567222 -6.666128 -4.7576284 2.1605587 -0.08595827 0.9257462 -3.9369242 5.6982346 2.848771 6.8923726 -0.21583486 0.9713098 0.89520586 0.289276 0.22724676 12.379468 11.328266 0.20716245 -5.4552298 4.104775 4.704156 0.97725034 -3.072987 1.0433344 0.07855904 6.6178036 -7.650952 -5.5504527 -4.024516 9.378376 3.027525 2.5910397 -4.4907746 13.793922 -0.8228796 3.4010725 -11.378611 -1.1401292 -3.410885 5.9858847 3.4360983	Alpha-D-Galp-(1->4)-D-Galp group is an organyl group consisting of a D-galactopyranose having an alpha-D-galactopyranosyl residue attached at the 4-position, bound at the 1-position. It is a subsituent group from an alpha-D-Gal-(1->4)-D-Gal.
24755587	5.837419 6.9183526 -2.5369897 -4.10103 -6.178052 -8.923398 -4.6828337 0.22762209 2.0782294 7.964203 5.645749 -10.435987 -2.853406 12.245303 0.70291424 1.446418 9.4148655 -4.0238004 -13.021952 6.557207 -10.162925 -11.123951 -8.769136 -3.7508888 -10.610699 4.068893 2.706581 17.009823 -1.0914173 -7.835834 2.033815 0.63602257 -2.1684463 9.549162 14.657685 0.9408095 -3.2852554 5.0460434 -8.423078 0.7401478 -6.6431913 -0.014960095 8.656281 -2.3031323 -5.1262703 -3.0358953 3.5509112 0.73484457 -1.257232 8.729162 6.774633 -4.3366017 6.6602306 -0.9457919 4.5792665 5.7286544 1.8955046 6.604122 -2.2022297 -1.994139 5.2875705 -9.44058 -0.54275167 13.396152 -4.756302 -3.1745489 4.8502674 7.545799 1.0734009 -6.238907 -5.2310514 6.4740605 -9.272792 -0.08679865 3.6469398 -5.616275 -6.3525076 10.059353 5.012963 6.0810537 -4.701595 -1.8841753 -1.7561964 9.946963 2.9566798 -9.560669 6.909973 -3.2869506 15.639063 -5.9706964 3.861247 -3.0868976 -2.7996342 1.3379116 -3.829078 7.761082 -0.38143104 3.0699353 -4.8762913 -2.5514987 2.483999 -7.7078323 -10.271697 -0.5102584 7.8577156 4.0091515 -10.186548 -4.845404 -6.6514697 9.702424 -10.614046 -0.29252636 4.1844687 -0.8933587 8.024952 -7.510851 -1.0602443 1.9916861 7.969133 9.675986 5.3130016 4.1725063 -6.7409363 -1.8170915 7.2498665 -13.569353 13.203474 7.7933207 -7.460672 8.339616 6.678786 2.182614 -11.453551 3.323055 11.016766 0.7886632 5.4851584 4.9586964 11.114114 7.7466516 -8.515459 0.51770663 0.74221325 5.76015 3.3401952 -5.5681033 -7.7990236 6.4088173 -6.1999784 0.107176214 -2.4933496 -2.9119318 -10.994152 3.2669556 4.441222 -3.847531 8.098198 5.7756352 8.430038 -4.4751387 -9.419804 1.5964139 -7.7046623 -6.353001 -11.908678 -2.0373902 11.882902 3.9443772 -7.256707 -2.706838 -1.4967713 7.843745 1.3410091 2.6202798 -4.688147 -4.3102145 3.2633114 12.766236 -4.9096937 -1.0792137 -2.256765 5.60992 -8.153813 1.638918 5.957064 0.7859901 -0.676092 -0.6988303 5.017109 6.1720734 7.548199 9.261356 4.6332736 -7.869213 3.6984923 3.1550074 6.527675 2.5756412 2.880409 4.6429973 4.6016726 2.6367054 7.3839655 8.532522 6.2138715 4.3871884 3.3718967 -1.5253965 3.1513634 5.6483064 2.9077501 -2.8396564 -7.4701986 -5.053573 -0.7753359 5.3215647 1.3104484 -2.4671478 0.05423916 -1.7266859 2.612667 -8.139175 -3.7176073 2.1489356 -3.2550848 -8.312562 -6.5397506 1.8733151 -1.7301178 6.9882064 3.1965926 0.52717817 2.5982778 0.21520805 3.4595258 2.057698 6.5405765 0.9135165 -1.7776756 -8.931563 -7.5983615 -1.3366989 -3.847804 2.0871353 -2.3218784 0.7066721 -2.3027966 3.4831476 -2.7247357 -6.3468432 5.2227483 1.758641 -3.4573836 4.937235 0.4655061 7.151495 6.265833 -4.7073026 -1.2001511 5.38825 -5.7730165 0.8075186 -4.395936 2.5693388 -3.670873 -2.097223 3.1036077 -2.5239072 6.773433 -2.0255637 -0.3236583 -3.6221275 -4.540702 4.995313 11.879146 1.1549549 0.036097705 -2.7480726 -1.7793574 -6.6428623 -9.206936 -3.2057142 1.0890115 2.3234563 3.9725068 -8.795123 -13.105133 -2.3592296 11.947178 4.192847 3.146515 -2.4794512 16.48853 -3.1699455 -5.9846168 -15.645115 0.8941594 -2.840066 2.2955906 5.3095384	7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
71464684	-3.166074 8.150504 -1.5371888 -11.715033 0.39339098 -15.888839 -2.8845232 7.9331164 -6.8839726 1.8713301 5.079524 -12.514472 1.4738958 -2.0552523 -1.1820543 -8.764277 1.6759824 -0.18569815 -14.185627 8.314203 -11.170591 -8.680503 -4.2909493 -12.327695 -3.539089 3.465624 6.15583 7.4629025 -7.9325647 -12.678172 -3.5843832 -6.121208 4.45561 10.657961 3.398535 8.44885 -0.6482315 9.192616 0.9421375 15.2806 -5.1169214 1.122336 -1.0726742 -3.3049881 -16.838715 -0.8381344 1.7424536 4.644595 -5.5551333 9.905288 9.011536 4.4253707 2.72195 9.2588415 6.238524 -2.5436428 3.7416775 -2.104704 -2.7872097 -3.797499 -1.6216719 -5.669961 9.422688 6.173172 -10.338838 8.276917 5.041367 3.4398212 1.1443821 2.50049 2.8678334 10.89644 -10.819858 0.42139852 -6.638377 -1.371534 -8.098349 0.54156 3.7786498 13.409881 -9.409643 -8.885457 -3.7257698 8.456882 5.677259 -4.7074466 1.7546313 7.072884 8.249452 0.32969737 -2.3419063 0.87296784 -1.6690985 7.6371555 -0.83704525 1.6844993 0.6651597 -2.8730407 -10.6776905 1.8766265 1.7385218 2.1538196 -9.982971 -9.411604 0.8478845 -4.001442 -2.2030976 -3.0245123 -0.4181261 9.0156355 -7.179465 -8.274233 -11.146269 1.4833493 4.3229437 -5.642002 7.9339066 7.800587 3.7653146 12.264196 5.1120687 -1.3488292 -10.292929 -1.537282 8.661669 -11.837178 14.258323 16.261673 -0.91386783 4.4865546 18.458689 0.5111077 -12.095059 9.882294 12.703551 -1.419094 -5.381891 -5.2572107 19.713463 3.2001863 -3.7023559 -3.7539773 3.7883978 12.658698 18.252832 -17.904816 -3.7830377 7.1630964 -12.987173 3.0377338 8.084932 -2.5630834 -14.893408 3.7883382 -1.7705541 0.19849099 14.122689 6.1188784 12.320805 -8.601596 -15.918642 1.6903114 -5.5917945 -11.964857 5.733418 -13.197932 19.532118 6.9470186 -8.233507 -0.08516041 -4.697494 6.353946 6.623947 0.6276087 1.5986788 -6.808268 19.120583 12.721002 -15.504328 -18.299593 14.776057 -5.4290233 -9.997206 5.0350127 12.484246 5.0060453 -9.1373005 3.3976068 4.8923345 8.247037 17.044886 9.933744 3.0540993 -8.1401 -8.756546 2.6687884 8.196743 5.3160453 1.5369085 -4.6640234 -8.976317 -11.142433 4.4886465 7.9633913 -2.052391 -3.85883 8.400054 4.5942535 10.975668 8.929151 1.4552575 7.4776907 1.9100105 -4.509307 10.059739 3.131573 -13.634792 -0.111989826 7.371515 -1.2832017 0.6347296 3.0386946 -10.913642 4.549886 -18.952599 2.376851 -1.8580463 3.0363896 -8.655236 5.5063686 0.59743035 5.7552643 -10.540025 -6.3395534 1.8368133 4.2219334 8.784213 -0.89942217 -1.5277431 0.7256954 6.59437 -1.3943002 -4.6342006 -1.8456026 3.0910552 -9.722772 0.8838237 -0.6409235 -8.127199 5.8250065 12.978169 6.6796007 -2.5418334 5.6829543 -7.597965 1.895628 15.028783 -9.033411 3.3715255 -6.19855 2.174603 -11.835297 -4.7214136 1.330004 -1.0287213 1.4087043 5.466368 4.8868146 9.141917 -5.709059 -3.8017137 1.3669506 7.50978 12.779755 14.20144 -2.5391397 -0.40235817 2.718627 -5.271549 -4.0241117 -11.234226 -2.982892 -1.9291072 4.778872 10.49948 -3.9319818 3.3397026 1.2503803 8.908001 -4.1149673 16.930983 -1.8689729 10.604747 -6.0527143 -1.5233454 -9.953276 4.3133225 0.7787426 9.611517 7.795139	Glu-Glu-Gln-Trp is a pentapeptide composed of two L-glutamic acid units, L-glutamine and L-tryptophan joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-tryptophan.
46926172	-0.13026878 1.8316197 0.62633175 -7.3773074 -3.6925294 -4.6909237 -2.2662127 3.335266 -3.6262088 6.7582073 7.0505724 -5.195664 4.7143016 0.4877929 1.764494 -5.8833423 -0.16942367 -0.08020358 -8.596027 -3.634342 -2.3570008 -5.336101 -6.2726636 -9.335045 -2.3047407 1.2398174 3.4616032 11.498271 -3.5466502 -6.2706275 -2.4993856 -3.4538276 1.0900677 3.025113 7.622387 3.8736517 -1.6626086 4.7090416 2.2880456 2.7000072 3.376666 -5.1851587 0.63508373 -3.1051567 -6.6919603 2.714108 0.82951623 1.435367 -2.465845 5.040013 8.465944 -2.8725486 6.7407837 7.546963 5.170874 -2.6063504 -0.21133107 -2.6205227 -1.4157423 -4.096698 2.4967792 -5.3057942 1.0181805 8.80114 -5.1755557 4.1558113 2.4081905 -2.820659 4.506101 0.15747422 4.1634336 4.0800896 -8.560482 0.09709521 -4.4936175 0.80283296 -5.913961 0.58452183 1.0591556 -2.034929 -6.1414185 -0.52383405 -2.1337333 3.797227 2.6381881 -1.6383164 0.92442524 0.29289508 2.227192 0.83120775 -1.6863403 3.7570648 5.664032 1.9393426 -2.497005 -0.58645254 3.7087204 -0.69793737 0.94876045 -1.653003 3.1024013 0.4804449 -5.3886337 -3.2568998 -4.119002 2.2178755 -0.15608554 -1.3481295 2.9243588 3.7570512 -2.3759487 -0.32840866 -8.952717 -0.912206 -1.8599588 -3.4541826 -2.0083427 2.180218 5.902306 8.580875 6.6969657 0.8723146 5.026222 1.585702 1.2862076 -11.084092 8.759285 7.682333 -1.2992363 4.769382 6.1933546 -0.8912123 -7.575525 5.487936 6.1076937 -1.175741 -1.2209599 2.3055828 14.961472 5.985064 -4.7600584 0.027651273 0.51456577 8.327379 6.95928 -16.028173 -0.77346694 3.819544 -9.502186 2.1347554 -4.505795 0.9803992 -12.067914 3.845417 4.169335 -1.8668605 4.328142 8.478257 10.78866 -4.6619782 -12.017574 3.9608757 -0.9044534 -8.755762 1.9803175 -3.9588819 2.9012282 8.142502 -6.7982836 3.457042 1.6642582 7.7204003 -0.77457964 1.8660238 -3.2693005 -3.3413255 10.820222 6.87768 -4.141592 -7.3396807 2.6870782 0.7674522 -6.3707695 -0.42162177 5.8787265 2.1246111 -6.15861 0.15517223 1.897256 3.0181346 3.1380796 11.529542 2.3643122 -3.9869077 -2.3171833 1.8483818 4.1666784 1.2295482 3.62168 2.8081965 -3.0895557 0.08100806 3.3329728 5.1287994 -1.7408743 -2.3116107 3.465475 -3.462274 2.9189537 0.68874377 -5.3950896 2.3173199 0.4369615 -6.1163034 4.3889127 -0.2691177 -0.3584344 -1.2468888 5.682476 -0.38156188 0.5702355 8.392055 -5.307212 3.684358 -11.843104 4.1435666 -2.7424984 0.89399225 -2.8774128 4.150761 0.5464067 3.9840221 -4.5466766 -5.625867 4.3568606 0.72204864 3.6730318 -4.309399 -3.0867887 -4.76087 1.6576116 3.170189 -0.07629353 -4.2590322 -1.3905463 0.877682 -0.19321753 0.55678654 -5.706047 6.706396 4.242192 0.8104383 0.521932 2.4151187 0.5612677 -2.2348814 5.8343925 -7.605834 -0.6949856 -2.292332 -0.21836525 -8.310612 -3.320036 -0.83096164 0.7909861 6.198538 5.6486707 3.6479368 7.755377 -1.5994729 -4.3696146 -1.766519 5.0688515 6.386521 3.3135839 3.4636388 1.0748491 1.7040267 1.2569151 -2.2013173 -8.763516 6.2814674 -6.56555 -1.591979 6.439175 -0.278377 -1.1835015 0.07786679 9.016225 5.417461 11.112235 4.2404575 4.393547 -0.094232045 -0.39174902 -6.020852 1.0124048 2.9285464 4.6008625 1.3458314	S-[(2E,6E)-farnesyl]-L-cysteine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of S-[(2E,6E)]-farnesyl-L-cysteine; major species at pH 7.3. It is an amino acid zwitterion and a S-polyprenyl-L-cysteine zwitterion. It is a tautomer of a S-[(2E,6E)-farnesyl]-L-cysteine.
46832204	-2.9141755 11.249578 1.5961522 -5.890806 1.7322628 -30.280447 -6.150728 5.0516543 8.995745 5.128973 14.067813 -17.678082 -4.7267485 22.508072 16.150793 -2.4515371 13.109194 -5.5394893 -38.34838 17.499134 -10.459106 -21.129213 -7.224447 -14.675505 -5.301049 0.43614107 2.7672873 18.438128 -3.8349266 -7.915129 0.31295195 -2.6971607 8.77897 11.9777 17.240746 4.933681 -1.2954388 11.604561 4.6139746 -2.9587913 -11.390498 5.5382123 -3.3698008 -10.404934 1.8619754 -1.7331636 10.973241 -0.4086599 2.366919 27.739243 15.475361 -1.2043538 9.512286 6.9124527 9.008359 3.5067556 -14.262574 2.1458838 -6.016766 -2.9662807 -2.2103074 -9.071206 -3.0613756 6.7162004 -5.971508 -1.1112258 4.685323 6.0925074 -2.0926306 -0.45462644 7.678393 0.96471447 -9.162006 6.133639 -4.617094 -13.131451 -25.040106 26.79254 11.73437 14.207045 -4.486872 -12.850053 -4.135751 1.8009931 5.5689273 -3.2118697 4.158501 -1.3676274 21.069262 -10.165267 -2.2280066 -11.877706 -0.5785266 2.527896 2.2390096 -4.121075 10.513638 1.7688444 -9.422765 -1.4824256 8.816048 -11.851581 -22.172684 -3.0302906 14.658018 6.662564 -0.58689404 -5.8900976 6.0495863 -0.5859078 -11.993883 2.5216718 -1.6652504 -3.186691 23.477287 -13.93488 -2.9593248 1.8782421 12.948406 18.217321 15.585131 1.8891261 -17.448557 -8.283545 16.915396 -26.902758 19.312239 15.414157 -18.021904 9.209709 2.9908292 3.6200402 -21.277735 10.967266 33.266933 14.046973 1.5183622 -10.482346 17.529427 22.877804 -10.794063 -2.0425332 0.528122 10.918023 33.90819 -17.883678 -9.016825 13.557956 -18.31839 2.4508748 20.60895 -1.7105098 -28.603329 7.0792627 -7.0653334 10.835513 22.469181 10.126399 15.104091 -16.02811 -18.6203 2.6090548 -7.155793 -6.442576 19.833033 -6.073403 40.035637 13.694148 -10.859939 -7.371639 6.147245 14.251452 16.270576 -5.0162706 -0.3079134 0.5479028 16.705002 8.869111 -8.849677 5.4433947 -1.5988934 -2.9194176 -24.055729 -6.1555877 6.562472 -6.7389517 -6.377534 -2.461779 -0.473186 0.96437466 14.305164 4.099802 4.2371125 6.9903502 -9.400464 6.44359 10.032991 -2.612886 -1.383976 -1.403829 2.7791233 -14.039808 8.328969 14.703529 2.026435 -3.1880074 -4.322114 -4.051853 7.546613 8.756758 -1.7546 7.2967224 -5.0445485 -4.8363285 2.2907753 7.6868963 -3.703855 4.951907 2.7394032 -11.57455 0.8062347 -11.527667 -10.168853 4.9722247 -12.540936 -9.474479 2.4011042 -1.1272974 7.290245 -4.7305245 8.107068 16.632246 7.115892 -2.5242734 -10.138788 -0.903866 6.317004 0.3527412 -12.7453165 -10.474517 -2.0873272 -10.65326 -7.5640807 -1.3519655 11.089527 0.22870006 3.8896227 -6.7354717 -5.8442802 2.0606575 4.7355723 13.261907 -1.451092 5.616406 -0.24042352 5.803042 4.167775 -22.088985 -3.4223554 -6.5464697 -6.1259336 -14.094434 -6.673734 4.6766605 -10.418967 -2.4885073 6.921217 4.6553082 8.449704 6.219586 6.971643 -4.1001773 0.12812808 17.684044 24.143295 10.314757 6.053546 2.8058581 9.993359 3.18739 -12.806654 -12.085974 -6.612723 9.2009325 15.946742 -14.512606 1.4100285 -4.820523 20.47391 7.6668673 3.387608 -2.6928327 23.219112 -2.4113183 7.550567 -17.484375 3.422842 -7.7766504 10.725097 8.651651	Quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside] is a carboxylic ester resulting from the formal condensation of caffeic acid with the hydroxy group at position 6 of the terminal glucose residue of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. It is a tetrahydroxyflavone and a carboxylic ester. It derives from a quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside and a trans-caffeic acid. It is a conjugate acid of a quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside](2-).
12838315	5.4600577 5.040959 -2.2449214 -1.7012334 -4.0980515 -5.910511 -5.9283743 -2.040248 1.7017447 8.031872 5.5303965 -5.7126145 -1.4716842 10.710754 2.203452 1.5771908 8.100132 -2.6745393 -8.515177 7.235567 -7.7517376 -8.161919 -8.542198 -0.8261337 -8.941109 2.8768473 0.26344386 14.404558 -0.06487719 -5.2625947 1.8952256 2.4675777 -2.1605132 4.761173 10.728623 0.17113057 -1.6248294 3.4436786 -5.2146544 0.83846897 -5.6941204 2.154939 10.135739 -0.19245985 0.28034624 -3.4032414 3.6948555 -2.4892209 -2.4606805 5.571761 5.6474776 -3.8747246 5.0109315 -2.345662 2.7344198 6.306759 1.3173007 6.687773 -1.5511196 0.42239875 5.8636713 -7.8776355 -2.6387196 9.224978 -3.310241 -1.8337264 2.4481204 4.7771535 1.5905801 -3.5346196 -4.893597 2.4645686 -4.40918 -1.7995608 4.684222 -6.5530744 -1.825272 9.246227 4.029132 4.6568274 -2.9048698 -1.6734806 -0.27331534 6.9199057 3.1628234 -7.982087 5.7326655 -4.1820917 12.563993 -5.363164 4.3965874 -2.6864069 -3.460788 2.2529244 -2.1084757 5.9645877 -2.216615 1.4186304 -4.119947 -1.409847 0.9069185 -9.477343 -8.373595 1.0466982 6.6519732 2.9514143 -7.653906 -6.7974463 -6.80451 6.842257 -7.5618224 1.6505345 4.897812 0.13215126 6.751203 -5.5127273 -0.89971673 -0.42830786 5.3474483 6.5740857 2.624159 3.1181417 -4.157 -2.8688748 7.0677824 -9.708092 9.247987 4.510167 -5.138425 7.8970184 4.3098316 2.3716235 -9.256374 1.379962 7.7653418 2.6440604 5.7987843 3.7851136 7.762253 6.557848 -6.168328 1.2145587 0.4386253 4.4480925 0.55442196 -4.576769 -4.9867797 5.116495 -3.7834344 0.6195588 -3.4014192 -2.719458 -6.2243366 2.5681162 4.7452154 -2.3416164 5.8556833 3.8776455 5.4424467 -3.4591577 -5.797179 1.9799812 -6.704096 -3.7444181 -10.340688 -2.4646125 8.016606 0.47701433 -3.3537898 -2.4395876 -1.268012 3.6126597 1.6410484 1.2868519 -2.828875 -2.6627164 -0.58625627 8.393022 -2.1308184 2.844489 -2.7194285 6.941322 -7.0794907 -1.0580858 5.6742697 -0.72980213 -1.2432895 0.04189624 2.9133415 3.4319134 6.771383 6.1831465 5.208084 -6.2077374 2.3965676 1.9092201 6.1120515 0.123820774 2.2332501 3.425334 4.6041493 0.23757441 6.1339245 6.445849 5.259115 6.363539 2.9366121 -1.0574142 1.1761289 5.3848543 0.8010542 -1.8667939 -4.8811955 -4.50915 1.3038917 3.4424849 1.1226153 -4.337559 -1.7629454 0.07409551 5.167508 -6.5755568 -3.1535277 0.9943521 1.3041487 -7.24045 -3.8195014 0.9633702 -0.6962865 5.4920893 -0.72980285 -1.124528 5.7875986 -1.2790774 2.9421234 2.09405 3.5332334 1.2618921 -0.41866237 -8.140354 -6.5794024 -2.1590767 -3.285439 2.6658251 -4.2271543 -0.65746343 -1.2788986 4.755839 -2.1449053 -5.187114 2.952269 1.6000178 -1.9087629 3.8844023 0.0025352687 7.328236 5.416999 -3.8865006 1.4487529 3.2421503 -6.8542004 2.6635993 -5.199162 -0.24882519 -6.068565 -4.1867714 1.6697378 -2.925349 5.3077703 -0.4364502 -1.7809825 -1.6398807 -5.6485643 5.2398767 8.010704 -1.6890516 -1.3872901 -2.516031 -1.7339392 -7.041342 -8.019449 -3.4203954 1.5401294 2.1547647 1.1836417 -7.939841 -11.837405 -1.2511106 9.002987 4.188074 0.7533236 -2.2426918 12.157912 -1.1360629 -3.6265697 -10.814604 0.8797508 -3.3235772 1.0910424 4.7647996	4-pregnen-3beta,20alpha-diol is a C21-steroid in which a pregnane skeleton carries a beta-hydroxy group at position 3, an alpha-hydroxy group at position 20 and a double bond between positions 4 and 5. It is a C21-steroid, a 3beta-hydroxy steroid and a 20-hydroxy steroid. It derives from a progesterone.
5249997	-0.54314 0.97979724 1.0392929 -1.6425811 0.83629435 -3.936988 -0.60471886 0.6118611 -1.9022421 1.8754578 2.4996898 -3.8588936 0.10987799 -0.033792138 -2.3931265e-05 -0.40708986 -1.0650836 -0.9450418 -3.2294807 1.6844614 -3.6982584 -2.5692704 -2.751792 -4.5217547 -0.6639183 2.8874087 0.8152386 2.6846073 -1.3329272 -3.1000526 -0.8863442 -2.1655548 -0.06172085 3.9941983 2.54726 1.6928326 -2.5566125 2.6651313 1.2354865 3.2421458 -0.7634136 -2.5267336 0.06332917 1.3500288 -2.9992821 0.38011146 0.9353856 0.72504693 -1.0428591 2.5532148 2.6821208 -0.4025632 1.4836886 1.958139 2.4942632 -1.002586 1.3199792 0.5751186 -0.5200393 -0.8536838 -1.0055721 -3.0453453 1.8781781 4.4292684 -2.3575976 0.9328349 0.27400893 0.298379 -0.66687876 0.32575545 0.46529683 1.4868368 -1.9844489 -0.19837476 -1.3755791 -0.37542394 -2.1770384 -0.52234095 -0.5560871 1.4128625 -2.6708906 -0.24447483 -0.37203747 2.8112001 1.1514707 -2.509564 -0.25942296 1.5882883 0.58946973 1.4181815 -0.46899244 1.7625332 0.45486087 1.4761992 -1.4385247 0.2473141 -0.75886357 -0.77045465 -0.428622 0.34724572 0.38398823 2.0381598 -0.65373075 -0.5503415 -0.7964554 -0.44771454 -0.438982 0.71219385 -0.6599439 2.5506644 -1.1441056 -1.6119347 -2.6001358 0.16216585 -0.32735187 -1.7335316 0.62066257 1.1861134 2.7064393 1.9618931 1.1405622 1.7862145 -1.7152766 -0.9596516 0.3958053 -2.1125853 4.0497627 2.7690377 -1.1630895 -0.06698803 2.9176168 0.62064487 -2.2340822 2.495821 0.6307462 0.019354023 -0.36084464 0.31364495 4.901769 0.25350282 -0.9820408 -0.18983003 1.5166724 3.8074057 4.417703 -2.4177935 -0.4181684 2.6884384 -2.0526836 1.299239 -0.6444105 0.7653588 -3.0219955 0.5811788 0.47895342 -0.3989549 1.331955 2.0714107 2.7788363 -0.73798037 -3.9527817 1.2880353 -0.49148947 -2.8545165 0.4897389 -2.3271563 2.9462574 2.5137532 -2.8799918 1.6457752 -0.43517795 2.0223014 0.033738196 -0.28900233 0.51480836 -1.349166 5.27022 2.3549178 -2.8276315 -4.7581396 2.6926734 -0.5088572 -1.6985065 0.41285086 2.4685082 1.208832 -2.6113236 -1.2684942 2.094575 2.3993883 3.0948923 3.5396729 -0.008342676 -2.470655 -2.4089608 1.1036081 -0.6444622 0.76784897 2.3272371 -0.47767967 -2.6621666 -0.3503023 0.36133912 1.810813 -1.3534119 -0.6833727 1.4702001 0.014393479 1.6411883 1.1078964 -0.9455261 0.23993412 -0.0125177875 -0.70377606 2.1281223 1.0032635 -2.9617083 -0.16894451 2.2889392 -0.4515163 -0.48787278 2.4692264 -1.1727293 1.4015404 -5.3142586 0.10202919 -1.6210161 0.3361822 -2.2356608 2.7095957 0.31432545 2.2553318 -2.7709394 -1.3180196 1.4488597 0.1194111 1.8445605 0.011338767 0.0405806 0.6751303 1.2856544 1.1117569 0.77547514 -0.8931496 0.20850417 -2.1694474 0.37060672 -0.8126598 -3.1748817 1.1345252 2.5764956 0.4954992 -0.3408367 1.745992 -0.44426993 -0.20394267 2.6657412 -4.225248 0.41547698 0.11848139 1.2256062 -1.6931747 -1.5559636 -2.0973282 1.2592229 1.3379924 3.8665283 -0.18097869 4.6300225 -0.54861736 -0.9495187 -0.6146341 2.243234 2.9045138 3.3656216 -0.36423266 -0.17438906 -0.61654 -1.0353881 -2.7483406 -1.7086074 -0.9052415 -1.4137168 0.5594989 3.0047026 0.42148238 -0.0492374 0.7346571 2.1692083 0.65812814 5.079241 0.5408838 1.5984131 -2.174941 -0.4803599 -2.7093666 -0.284531 0.11443134 2.7145987 0.5688353	Methioninium is a sulfur-containing amino-acid anion that is the conjugate acid of methionine, arising from protonation of the amino group. It is a conjugate acid of a methionine.
4030	-1.539321 6.3578105 -2.1456761 -4.2750597 0.9360963 -7.8604026 -5.8618765 2.8144405 -3.9047918 1.6875898 5.881393 -5.4817348 2.382285 5.766315 3.3767548 -2.9515584 2.9937677 1.2501305 -7.8336062 5.62321 -4.1561527 -0.90988743 0.94613314 -6.6848583 -0.84540117 -2.616424 -0.12915435 6.254822 -2.417213 -5.346219 -2.0368278 -1.8366448 2.9653525 5.259814 -0.117067955 5.855501 3.1408591 3.1545258 1.6301183 1.3974528 -1.1425806 4.5057483 -0.2071284 -4.478305 -1.8146023 -3.6013925 7.014467 -3.0706282 -1.0106554 3.682068 7.396772 0.03437513 2.4740517 4.004891 -0.44904238 -2.3733654 -1.9373103 -5.8141665 -5.1148505 0.1707472 -0.7683029 0.43801898 0.12645039 2.0068777 -2.7212706 2.3961194 -1.7574048 0.88273406 0.20400174 2.4769006 0.39810362 3.680452 -4.4242992 0.48476154 -3.5831528 -0.45320854 -6.6754155 4.8509603 5.0744214 8.781531 1.0765359 -5.113622 1.1630197 1.6712052 -2.4424431 -1.4534422 0.17322981 -1.4638171 5.3110876 -1.0480287 -3.5826056 -4.463502 -0.19222043 4.2457376 1.6894857 1.708662 0.9717379 -1.6557325 -6.2067084 -0.630926 -3.0013714 -3.7335052 -5.2340136 -3.5112257 3.3719325 -0.019509405 0.8799625 -6.785285 -0.028396104 4.1332855 -1.8718765 -5.666341 -6.4461617 -1.3820093 6.484941 -3.7769647 5.839652 2.668297 0.49013263 5.212151 2.6197345 -2.89604 -5.6927824 -2.6858566 9.66961 -6.003272 7.7479343 4.4274697 1.0512035 2.7669675 6.453257 0.17508167 -9.796412 4.609781 6.0972443 2.9443223 -3.8661509 -5.0466514 2.856177 6.983793 -2.756993 -2.574461 -0.92564976 3.893998 9.536645 -5.639826 -1.7977475 2.4688742 -7.0681 3.019749 8.05015 -2.6073768 -12.646898 2.1930645 -0.7096362 -1.2019904 3.5802977 -0.39733595 2.6589968 -9.2660265 -2.6423295 -1.4492642 -4.5449324 -3.618442 5.2233253 -5.45066 10.24071 4.899711 -4.7844996 -2.8881056 -0.8291105 -2.5371175 6.1379423 -0.20802906 4.446287 -3.7992666 4.721706 1.1211227 -4.1535335 -0.6419736 8.723206 -0.98978925 -2.7715456 0.29461098 5.160082 -1.0601321 -8.900199 4.4699664 -1.7481976 0.092323795 9.393963 -3.0224466 -0.8469799 -3.911269 -5.8963895 -2.0262585 5.367059 -0.50537413 -0.6057366 -1.8848131 -0.22300242 -8.725416 2.118425 4.02727 -0.32779548 2.119235 2.4200203 -0.2644326 7.1184177 4.4168143 -1.3849711 8.173665 2.7659705 1.9987986 6.7801533 3.0689917 -3.6716275 3.7514021 -0.84174 -1.8467721 3.4307148 -8.079252 -7.6402435 -3.3449244 -8.873044 1.7199233 6.8487544 -3.1836314 1.2571295 -3.048657 1.6012201 8.910474 -0.28841376 -3.9945836 -2.0260096 2.203989 -0.94726366 0.24428874 1.4433563 -0.14728448 3.0101075 -3.998038 -3.3659775 -0.85993516 -2.5108268 -3.8755207 4.468878 1.015852 -4.068338 3.6637146 3.4974182 5.7459865 4.679709 -1.8305588 -5.192075 1.611289 3.4660587 -3.5993674 1.7505617 -6.394819 -1.3341304 -3.1617165 -7.022962 3.5163903 -6.7991953 0.23423713 -3.0984545 1.810597 1.6955099 2.678339 1.5280466 -1.5687716 3.0696535 8.301107 9.494421 -6.08175 3.7059505 4.4060173 0.025972694 -0.4235455 -7.988363 -6.231592 -4.740367 6.378978 3.3092635 -2.4294274 5.188736 -1.0887825 4.146982 -4.0053883 3.1393495 1.1265984 6.9890943 -4.059989 1.2019514 -4.049496 0.75159526 1.0726767 1.164864 5.4457164	Mebendazole is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5. It has a role as an antinematodal drug, a tubulin modulator and a microtubule-destabilising agent. It is a member of benzimidazoles, a carbamate ester and an aromatic ketone. It derives from a hydride of a 1H-benzimidazole.
123966	-4.159089 15.042536 6.9363523 -2.8702455 -2.2559612 -31.204416 -0.5020948 0.22233623 12.925371 5.1757264 2.8602645 -10.990346 -14.320577 13.133626 6.2927823 -3.5272152 6.4924617 -10.660711 -39.030567 17.163265 -11.503165 -20.439701 -14.561059 -8.569347 -15.045573 4.648096 3.8467953 10.428004 1.0898695 -9.77542 4.154709 -5.1308336 2.0718513 13.318782 26.930588 2.6622462 -7.2749305 14.694215 0.062949255 1.2190391 -16.250961 1.601752 -4.8457465 0.28281417 -5.8207655 1.4398113 -0.85084283 10.90382 -2.5776706 30.217571 12.138711 -2.3067622 13.727482 0.9677452 20.250639 0.9592642 -3.500027 13.603213 -6.2336636 -4.6350045 3.610099 -13.553848 3.9498944 10.669221 -8.268511 -0.46657473 7.7033205 5.7881613 -2.2626662 -11.364736 1.8254374 9.934565 -11.818946 6.68876 -1.8179382 -7.2868924 -22.240273 17.006586 -1.9394586 6.164549 -13.0771055 -10.484606 -5.2917414 4.9541883 7.6242094 -5.320292 13.676484 5.5822554 14.411731 -4.7141585 -1.1463265 -4.2959857 -1.1514575 2.8308182 -0.19705358 -3.9883485 8.866788 5.902485 -2.0143907 -3.5617201 14.536572 -0.25119114 -19.139303 -3.9560425 11.674401 3.6500466 -2.9958065 7.380375 2.668641 3.7641077 -10.572221 4.5242577 3.796652 -4.095983 20.193537 -12.939558 -9.400083 8.138224 14.922054 12.540999 14.564214 6.824278 -19.160635 -3.7557018 7.6835494 -27.370312 22.529205 14.81859 -18.629604 9.328402 2.0122814 6.262701 -15.705286 20.142048 30.66454 3.9783926 6.2666397 -5.222091 23.287327 16.356401 -13.3421335 -0.03846553 6.4544525 8.013697 32.728756 -12.77127 -10.587771 21.927893 -17.155237 3.0149496 13.489603 5.0910716 -17.045061 5.7287197 0.95879114 9.864764 24.804197 15.1013 27.604036 -6.6411953 -24.476614 2.8941493 -9.893019 -3.5856018 9.282316 -2.1131065 40.417095 8.199233 -11.519606 1.8721478 8.862816 18.553543 10.647355 -6.3070154 -6.509052 2.4843135 20.58648 18.028627 -5.8592772 -7.306946 -15.435605 2.1156616 -16.302174 1.7768635 3.5278823 -4.698531 5.6752234 -11.412503 7.464712 0.32993436 10.215127 10.402565 3.2197466 7.029888 1.7017112 11.453357 3.6147156 2.458221 2.6898298 1.7436191 2.5121236 0.8309077 9.421852 17.412312 11.287957 -1.2351434 -5.9015856 0.69309175 1.9029918 10.496814 6.1071486 -4.1167126 -10.81369 -4.977562 -8.74679 11.161714 -2.9851465 1.5668576 9.290911 -10.838533 -4.976126 -2.1067739 1.024966 13.829347 -7.7427616 -12.298905 -14.653004 4.4675446 3.6181827 9.253116 1.2469131 4.288098 3.69865 3.6203039 -0.56347275 -2.8851244 15.868384 -0.51557475 -20.915604 -9.5133 -6.050497 -4.2920904 0.3501157 -4.4822927 16.168737 5.802145 -2.3065333 -10.034252 -4.6647544 0.15017089 6.549085 5.483802 -7.412899 10.195865 10.544913 8.452589 1.263575 -19.74471 -9.663921 7.7151093 -8.243553 -9.645309 4.452871 -1.8157352 3.124587 -4.5868673 12.362655 5.828877 14.718129 -4.4260144 2.2664328 -0.15267147 -3.7989874 -0.5485573 24.272356 24.285112 -1.3291068 -10.475518 10.053276 7.825784 0.5120315 -3.5624712 1.5387892 2.0997493 18.353354 -10.75642 -10.203973 -4.8525267 18.883472 7.0953965 5.970593 -7.009051 26.025972 -7.032876 4.6611795 -20.456549 -5.8063364 -4.8106437 12.476475 5.3828235	Maltotetraose is a maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It has a role as an antibacterial agent and an Escherichia coli metabolite.
800	-2.3339963 3.1149619 -1.4830141 0.39393824 0.79494566 -4.114439 -3.4499545 1.8522766 -3.3144739 1.8426387 2.7236896 -2.1177158 2.1133423 4.947355 3.0500846 -1.24778 2.8865004 2.0059402 -5.7951136 2.643052 -2.358677 -0.9930675 -0.1071589 -3.046605 -0.5737743 -1.0393109 -0.26733172 4.708552 -1.7892082 -1.8037755 -2.4032345 -1.4523656 1.7252402 0.3118751 1.5688053 3.2261856 2.0688274 2.2263365 -0.84308165 0.78872323 0.13303025 -0.513167 1.0295835 -1.909356 -1.8791457 -0.7481339 4.608299 -1.1775091 -0.680266 1.6650455 3.1941342 0.34176788 3.2164347 1.4923123 -1.3127147 -2.0694559 -3.0144093 -3.9378376 -3.2748759 -0.22760129 -1.6870315 0.6818113 -0.302275 0.8835877 -1.6776251 2.1518312 -2.0120912 0.25074968 0.6676537 -0.43760395 0.087363884 2.6467893 -0.87557715 -0.073730126 -0.70869374 0.18977918 -2.74546 2.5360093 2.7560258 5.1194563 1.2935381 -0.6920383 1.0716504 0.81201786 -2.537258 0.055625856 2.0973997 -2.1381874 2.4351225 -0.5736646 -0.56413275 -0.7050574 0.35701954 0.2811427 0.09823142 0.44087097 -1.1821741 -0.13862166 -4.545095 -1.2003632 -2.165559 -1.2337822 -3.7671924 -2.5220559 2.3495004 -0.09028044 2.0331516 -3.1591437 1.1338379 0.38225162 -0.38365972 -4.2678266 -3.804268 -0.93333536 3.1654394 -2.8383207 3.4378958 1.1353223 0.8988825 4.5815253 1.6777565 -0.22105172 -2.7038374 -0.1799356 4.7387214 -4.8172817 2.350399 2.7851868 0.8883816 1.8414379 5.262499 -0.98164266 -4.7202044 1.1743866 4.0994287 1.5577071 -1.0636286 -4.968815 1.472641 5.2876344 -2.5640023 -0.021689951 0.28210592 3.9350858 5.7625294 -3.4192648 0.029632717 0.2115649 -4.848241 1.8089911 4.82155 -1.5307589 -8.831493 0.30098638 -0.43925178 -0.49084592 2.7962935 -0.85029787 1.920131 -5.110482 -1.2054569 2.188983 -1.2558953 -3.1369839 3.6247861 -2.78448 2.9396641 2.2895954 -1.0765448 -1.948145 -1.9447273 0.0190202 3.0073497 -1.1981086 2.120968 -2.1178746 1.6054491 -0.33872512 -2.483808 -1.6836541 6.1462297 -1.0083817 -1.8854381 -1.2472637 3.8771343 -1.5256859 -4.5241094 1.9891607 -1.1438825 -0.32935542 5.268531 -0.17481348 0.05036971 -0.9961898 -3.5579512 0.7304073 3.1676202 -0.35906118 -1.0748142 -0.9645493 0.6323956 -6.9586325 2.6796267 0.21020113 -0.02884847 1.311608 0.9071219 -0.6466655 4.088796 1.902425 -1.3402522 5.4935374 1.4792703 -1.4135625 3.9549007 -0.88043 -1.2194067 1.2647527 -0.7135696 -2.7123463 0.42942256 -2.6312659 -3.0127022 -1.3627329 -5.0247 0.99312174 2.0018978 -2.0323424 1.2089396 -1.8037876 0.10124633 2.8934436 1.7117286 -0.5604489 -1.1282359 -0.74993145 -0.39186057 -1.099756 0.79597074 -0.57124996 0.5415398 -3.2800694 -1.8855375 -1.3473848 -0.19544575 -1.3529818 0.88027245 1.1306677 -1.9623513 3.670774 1.3784337 3.1712828 1.5121539 -0.18736929 -3.0331194 -0.90469474 2.8928592 -4.8041496 0.8906493 -2.8537755 -0.35712937 -1.9240972 -4.2626667 0.42212895 -4.413652 -0.18526745 0.65253145 0.6915332 0.9661118 1.8807857 0.7247112 -0.9102563 0.31787258 5.490734 5.158634 -1.4763335 3.3477569 2.7303631 0.2888554 -2.0713918 -3.960858 -4.139882 -4.8547025 3.633235 2.3407755 -3.008682 2.6226704 -0.23842885 3.922483 -0.03710091 1.3879628 1.4156337 3.7384422 -1.3780833 1.1186032 0.3914042 0.4061929 0.55701613 1.3140689 1.798473	Indol-3-ylacetaldehyde is an indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a bacterial metabolite and a mouse metabolite.
11569021	6.3613963 4.603618 -2.6387126 -3.708908 -9.918897 -3.3442643 -3.2825623 -0.14850307 1.4308565 11.616425 9.815616 -9.661468 -1.3659589 14.940196 2.9288871 -1.5015463 17.151459 -3.7991102 -10.683921 3.9960907 -7.386386 -13.192134 -7.802146 -2.9360468 -11.151704 2.4249296 1.4510921 20.944649 -2.136938 -7.643662 1.4012954 2.5961928 -1.4944813 9.063503 12.673082 1.8329437 -0.7529315 4.0669875 -7.3943615 1.3371478 -4.456414 2.0894828 14.366358 -7.2707715 -4.7269897 -3.4654624 3.814377 -1.8986832 -1.8484272 5.584305 7.0927 -5.0248694 6.656221 1.5790032 2.8183002 12.067405 1.1242076 6.627397 -0.31664956 -1.8693922 7.6711946 -10.50453 -2.928362 14.951823 -3.3918889 -2.8498974 5.4361763 5.910145 2.7715497 -3.4749587 -6.052832 3.8369303 -10.565672 -1.1640155 5.6325254 -4.989199 -2.5309432 12.123339 6.4500313 5.7875967 -3.849934 -0.64797276 -0.9303066 10.111034 4.1885567 -6.719292 4.410819 -5.455802 15.9680805 -5.1937304 3.9285164 -2.9468095 -2.8800855 2.4493759 -1.2651179 8.465811 0.90359014 5.8593698 -5.4179745 -0.9175825 2.437647 -12.072323 -6.994901 0.9248529 4.510708 6.3942623 -10.323706 -6.711857 -2.7575376 11.245602 -11.113158 2.8832881 -0.92840576 -3.4503615 4.7900705 -5.2338533 -0.96593845 -2.9638393 6.5995364 12.011259 3.89475 4.551903 -3.5608888 -2.894009 8.017499 -13.90961 11.563179 5.0272565 -4.745615 11.167471 4.8830094 -0.8088309 -12.432602 1.4020576 10.788597 3.892364 3.8391206 6.363546 13.34407 8.676669 -11.535494 -0.46820882 1.131025 8.204788 3.23137 -12.216902 -9.58197 5.179034 -6.6630416 -0.25152522 -6.1921153 -6.648075 -12.353815 6.7884493 5.2470837 -3.8810384 3.3060045 6.710744 8.842757 -5.7697086 -3.4291477 5.2389417 -6.626854 -7.560543 -14.126408 0.98006916 10.689111 4.9466066 -6.5360494 -4.2974277 0.9413729 8.87827 -0.6557301 2.6373405 -3.0548887 -6.5718703 1.2860084 10.521799 -4.8532987 1.5362914 -0.34107924 4.228598 -8.682 -0.7325686 6.9987884 0.6131346 -8.199014 4.4854984 3.240334 4.2514477 7.9274397 7.833259 6.1759405 -8.757847 5.8021975 1.6892612 9.786458 -1.8044862 2.6307855 3.9118595 2.5004625 0.24482581 7.846671 9.78656 1.5114694 4.761941 5.8738217 -2.6934924 4.656024 5.17954 1.897877 1.2627499 -7.0304 -7.4820027 3.7579422 1.9932405 -0.012652723 -1.8442214 3.447033 4.277924 6.4175496 -6.177757 -6.1390934 0.5954069 -4.515229 -9.011376 -2.2385414 3.4433596 0.31837636 6.802978 1.2342503 3.0035076 4.4222856 -5.646413 3.6575258 2.9910932 4.9453974 -0.9362866 -1.341691 -12.847335 -5.948728 1.0997354 -5.4099283 1.2170339 -6.8288674 -0.17338821 -0.6930754 5.641476 -4.652556 -5.7958865 3.09665 4.977321 -1.8988647 2.380307 -1.4450147 8.29425 6.7363663 -3.797597 2.3619194 1.745755 -8.244185 2.3298128 -7.3011503 0.86653113 -4.92869 -3.4360316 4.459318 -1.6004899 6.440129 -3.6655164 -0.18929587 -3.360923 -3.1825113 12.475615 8.861599 -2.4734511 -2.8841012 4.4167414 -2.1600614 -8.487407 -16.609194 -3.0168924 -3.787126 1.6957746 2.0017335 -7.4883304 -14.082236 -1.2171544 13.856052 6.540845 7.5272303 0.050331824 17.238045 1.5524043 -6.7293286 -17.24555 2.7753937 -0.037257224 2.801664 7.069884	Marianine is a tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 3 and 25, a methylidene group at position 24 and an oxo group at position 7. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a secondary alcohol and a tertiary alcohol.
86289305	-2.2371833 3.7099915 -1.0239017 -4.00439 0.64212084 -9.137861 -5.4613113 3.610166 -3.2916229 2.6100855 6.1492734 -7.8478107 1.6363745 5.92621 4.1051745 -1.8815501 3.0793028 1.6125802 -9.089179 4.2144203 -3.3245544 -4.5857687 1.0201598 -8.298621 1.6706349 -0.30095947 -0.44057626 7.944258 -2.7617958 -4.4704876 -1.136957 -3.949155 3.6985955 3.1124737 -0.75989044 5.27485 1.5250249 3.5438578 0.32830775 2.4229097 -2.8351328 2.31082 0.6154304 -5.1237416 -0.86469746 -2.3371701 6.599995 -3.194785 -1.5397539 4.353565 7.1331487 0.23398429 3.010821 4.275102 -1.0539132 -1.0962 -4.5901275 -6.3368235 -3.1706114 0.054071575 -2.488102 -1.6685016 -2.4412918 0.21916232 -1.4453213 0.5945873 1.163954 0.9057381 -0.7587022 4.1093154 2.4861865 1.5025088 -1.1197251 2.0469365 -2.89923 -2.8681993 -6.897951 5.3963346 6.7954564 7.032268 0.6538009 -5.6089206 -0.70769936 0.023074917 0.72359055 -2.4491844 -1.3294889 -1.3544875 7.029908 -1.5829012 -1.8197944 -4.747357 0.69537354 1.7459984 1.3031658 1.4208894 2.401776 -1.6337916 -6.310668 -0.7423452 -1.4069866 -4.4820924 -6.3715124 -3.755676 2.8762043 0.36856094 -0.8203574 -5.86119 2.3244534 2.0895793 -2.0396535 -3.739021 -5.3645787 -0.8437354 7.0675974 -2.1248121 4.8242145 0.97920495 0.6713502 5.4250703 2.7302928 -2.013065 -3.7137356 -1.7794182 6.387067 -6.2848825 5.272839 6.7661457 -0.680416 1.5424497 5.093509 0.7629248 -8.040605 2.3075116 6.4632645 4.282852 -2.6648452 -3.6624796 3.9046826 5.3097353 -2.327219 -1.3716856 -2.5913482 3.4030557 9.281 -7.7417064 -1.268926 1.6825206 -4.586941 2.313315 7.831709 -3.4521246 -10.95986 1.2800589 -1.9061093 1.7468747 5.4420686 -0.14725587 1.487179 -6.640639 -3.8486571 -0.7345195 -1.3006939 -3.043059 7.070046 -4.663094 9.222822 5.0728555 -5.234209 -3.446775 0.037645474 0.20823947 6.5993576 -0.38924673 3.0384045 -2.2768846 4.9523096 2.0775397 -4.976691 -1.0220231 8.074287 -1.7652717 -7.3350506 -2.568225 3.4400663 -0.5654856 -7.7034416 2.9577928 -1.0332098 2.32327 5.5652742 -1.2000715 0.50629705 -0.84942126 -7.058989 -1.4615998 4.813692 -0.41894382 -0.86762875 -1.558667 -2.009886 -8.466406 1.3041797 3.423884 0.3749548 -0.23319113 1.3532624 -0.86394364 6.331316 3.9124265 -1.9539872 5.5957117 1.8108426 -0.5861393 5.2068954 0.80973357 -3.343192 2.0707333 1.1280282 -2.9310348 3.290546 -4.40962 -7.822972 -1.213289 -8.260917 1.5575113 5.630726 -1.063809 -0.24740547 -3.38841 3.3907669 9.284671 -0.92399704 -2.8985753 -1.8238709 0.9347637 -1.6018666 -0.20192128 0.5361101 -1.3091983 0.7839477 -3.138126 -3.4324741 0.4916436 -0.2557517 -4.0165453 3.5978472 1.2723255 -4.068333 2.5130763 2.7993958 5.83102 3.0745773 -0.6984027 -5.2960205 -0.9043233 2.551184 -3.867758 1.4338932 -6.6703815 -0.40542275 -5.805173 -3.7601748 2.6147854 -5.330292 -0.3630431 -1.8279455 2.0693016 0.9203075 2.9635046 2.1929834 -2.0118937 2.3925488 9.588598 8.817601 -3.6650062 2.973318 3.750395 0.052526824 0.01886921 -7.5561624 -5.7776513 -4.574761 5.0279274 3.7487042 -3.3779151 5.4630213 -0.54263484 4.5212197 -1.1857337 3.901128 1.9491247 5.2875285 -3.212443 2.1656833 -4.2263656 2.8938525 -0.94142866 2.5283349 6.2892156	2'-O-methyllicodione(1-) is a phenolate anion that is the conjugate base of 2'-O-methyllicodione, obtained by deprotonation of the phenolic hydroxy group at position 4; major species at pH 7.3. It is a conjugate base of a 2'-O-methyllicodione.
102571790	5.2591786 10.62091 0.96467805 -7.0419497 -3.6678822 -8.240451 -6.3324804 5.1346025 -9.23957 7.815781 10.465397 -6.6477423 4.397563 3.7376556 1.8127561 -5.7929034 5.704625 5.2098713 -14.71067 4.421714 -4.7305064 -6.1094656 -3.0439885 -9.926409 -7.507575 5.897988 7.180771 13.05882 -5.873505 -7.4507346 -1.7979132 -5.110772 -3.5574458 6.084322 14.639823 8.494749 0.6715988 6.427641 -1.4877524 5.5875473 1.4614441 -7.1290646 -0.014241964 0.7435111 -8.490777 5.3565063 -0.59685946 1.1323104 -4.048408 1.80108 8.206128 5.3725867 6.1402974 5.093498 1.3661972 -4.094565 -2.6381288 0.95503366 1.7538533 -4.9086804 1.1088642 -7.6506424 -0.73571366 8.637986 1.8422827 1.1426642 3.69864 -0.14289647 5.545032 -9.484105 7.1249766 0.95356965 -6.819998 1.2157248 -3.522715 2.7700858 -6.199672 6.6140647 3.3243127 4.955889 -5.8088427 -0.670568 2.4654117 8.886494 1.1248574 -2.9946213 -2.8321955 -0.27686682 9.117206 -4.636943 2.9284594 3.2978313 6.9320593 -1.6643454 -2.1376274 2.057484 -1.4764495 -0.38247108 -1.3117821 2.3595965 5.6373906 0.3941691 -6.7160172 -4.308235 -5.2958016 5.1377683 -3.7165737 2.4467156 4.633807 4.9558625 -6.6070647 -1.1372346 -11.891552 -4.4175954 -0.7303714 -0.22371964 -6.8092513 6.678951 5.501564 10.785367 12.49046 0.2159678 2.3662403 1.9388494 6.71326 -16.356817 9.225551 11.844362 -5.592911 6.032531 10.183246 -4.5330715 -4.290984 1.5567821 7.4301662 -7.1307 1.9983532 -0.66396004 13.320511 2.3207746 -1.8568121 0.91718596 3.6468751 7.4456716 8.577748 -14.362814 -3.2650301 7.4952283 -6.792589 -2.3360748 -1.4613795 -2.7078722 -10.719062 3.0413172 0.91500825 -1.4482108 0.27416605 8.483385 12.818863 -1.5928928 -10.970665 9.151297 1.2309786 -5.968588 8.400716 -0.46164557 3.1590047 9.082226 -2.795183 4.6830482 -1.9455266 10.46287 -1.6542232 1.8389472 -3.3757203 2.4754326 12.118033 3.8098364 -5.4029346 -7.6572747 3.6304648 1.396637 -9.15624 -0.55408335 5.6530013 3.4673877 -5.628533 -1.8931197 4.0892982 6.817437 4.4374785 12.493278 1.3521247 -4.105917 3.0196648 6.726446 7.066889 2.962398 5.9599457 1.334004 0.19258675 1.8970894 1.99657 -0.4659614 3.3526042 -4.1215706 1.4343885 -4.841508 6.196842 -2.3496673 -0.571171 3.2864947 6.6355777 -7.941617 3.8230684 -5.1459136 0.08505015 -6.224464 6.1954403 -3.7747703 -2.2160563 8.153704 -4.1966014 4.499768 -13.887089 3.7292206 -7.1612587 0.6538222 -4.309425 6.824393 2.5447495 2.1322582 0.5256457 -3.4698546 4.609396 -4.286754 5.880183 -5.686095 -6.076821 -8.847079 -4.1198277 -2.1880052 1.5552485 -6.426151 2.581507 6.1518707 -5.0370665 0.20928304 -4.9254556 9.283997 8.256904 2.3088336 0.9953666 4.455741 1.8637031 -6.3998704 10.40629 -2.256968 -7.615551 -4.0050273 5.4037356 -6.410573 -3.0377126 -4.552937 1.59417 5.072626 9.64245 -2.1947155 8.371188 -2.6229439 -4.3239727 -2.0069702 0.06985613 2.0195332 1.2900435 11.311568 0.8494728 2.4098923 5.548169 -4.800228 -9.02037 6.0165234 -4.8588142 2.3462353 8.6092415 4.7557964 -0.20973396 -1.4347291 8.508523 7.5890737 6.4277496 2.535882 4.263169 -2.063864 0.09505694 -0.934778 0.7166373 2.7649653 4.428238 1.5463983	20-oxoleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 20-oxoleukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-oxo fatty acid anion, a leukotriene anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 20-oxoleukotriene B4.
6857665	-0.2031624 -0.08073798 -0.37126902 1.2841984 -1.4402436 1.0934633 0.8311149 -0.527079 -0.8015734 1.1808597 1.1520562 -0.28724054 1.5869348 -0.73839563 0.59989774 -0.97660303 -0.5784768 -0.57571304 -1.0979192 1.3481135 -0.7891823 0.8682992 -1.2104781 -0.1615257 -0.97989047 0.32492048 -1.096324 0.0699071 0.23715718 -1.6671402 -0.9304925 -0.47228202 0.1396695 1.1282052 1.0678016 -0.97348475 -0.059933424 0.4578219 1.6772473 -0.30766237 -0.29805055 -0.41121858 -0.15816231 0.10145616 -0.52940047 -0.057945654 0.60660505 -0.7021178 -1.5072292 -0.75068843 1.5166299 -0.77884036 0.29243827 0.6081871 0.9346595 0.3711968 -0.47257665 -0.4173664 -0.1764433 -0.046171274 0.10999216 0.12053349 -0.13121088 1.3526287 -0.2833997 1.1680628 0.065092124 -0.25153646 0.21305278 -0.36120683 -0.372469 1.10466 -1.3358998 -0.43260342 -0.5290618 0.3047072 -0.80217314 0.36892056 0.16246584 0.8363986 0.11002195 0.25133535 -0.075772844 1.9412704 -0.44292545 -0.7611703 0.63293993 -0.4605767 0.91055596 0.07549151 0.3712865 -0.5353204 0.11769191 -0.19870885 -0.7688371 0.379377 1.1313347 -1.309488 0.18557084 0.12907057 1.0764724 0.3973845 -0.119346686 0.2109386 0.049817383 -0.24483086 1.1456547 0.030114014 -0.6259051 1.4841526 -0.109454036 0.6871913 -0.52919096 -0.40109256 -0.6459266 1.3860822 -0.25873518 -0.59307754 0.39563644 0.20819655 -0.4950831 -0.54803264 -0.44614345 0.03288708 -0.22396584 -0.7078837 0.44553143 0.62737375 0.84634936 0.7829439 0.8752785 -1.7225859 -0.6772462 -0.037040953 -0.17625171 -0.79887855 0.78463984 -0.6848121 0.59770685 -0.450789 -0.03970328 1.5330704 1.333492 0.21289048 1.1352837 -0.013392851 -1.0988163 1.0502592 0.21747616 0.06945442 -0.08177532 -0.42077774 -0.6589215 0.22881752 -0.18528402 0.2724623 0.18153208 0.566093 -0.46275896 -0.09069957 0.6397418 0.053090613 -0.36360767 1.2580876 0.29089063 -1.1111101 0.9788305 1.176091 -0.6171951 0.54920876 -0.4417146 -0.1566623 -0.14798014 0.041601226 0.86468816 -0.2441732 1.0727011 -0.5303233 0.26318693 -0.28237572 -0.40643612 0.49737164 0.2980829 -0.6334437 -0.02280327 0.3161046 -1.8558513 0.6010357 0.5202923 0.014433712 1.3232719 1.5431976 -0.25155163 -0.18254438 0.48948884 0.44148928 1.5505352 0.27872306 1.2637998 0.1497174 0.4883877 -0.42107067 1.2506955 0.55368745 0.57115793 -0.6523413 -0.13812083 -0.83174676 -0.35023597 0.42931622 -0.5426647 1.3845972 1.3513492 -0.2617912 2.0649672 0.5886045 -0.79695266 1.475649 0.97414064 1.5319977 1.0243157 -1.793017 0.75265926 -0.12677181 -1.9928983 -0.090715036 -0.49544773 -1.0322404 0.20554346 0.93964463 0.63525444 1.6231434 0.32472342 0.30556035 0.6833618 0.11310781 -0.5718796 0.6747 -0.38469577 -0.08101268 0.97888017 -1.575454 -0.23208578 -0.10744402 -1.5055232 -0.6285773 0.7898563 -0.591345 -1.6467211 -0.41262716 -0.0046487753 -0.050186023 2.046395 1.6363535 0.90880764 0.88339126 0.026058853 -1.1490111 -0.4336052 -0.30793303 -0.14945623 0.6370357 -0.94059813 -0.91683894 -0.12986283 -0.96452224 0.38559085 -0.6897023 1.4070177 -0.22246644 -1.1336776 0.15419611 0.41146168 0.81264675 0.58520097 -1.1110667 0.76641136 1.5219642 0.51515293 -1.1564524 0.18947873 -1.2617686 -1.5366361 0.37279445 1.6725711 -0.4262314 -0.9616951 0.7523559 -0.3352949 0.91703933 0.81109726 -0.20106195 0.48817626 -0.80975735 1.2595661 0.2613287 0.080277115 0.4953873 0.66585773 -0.41953236	Thiofulminic acid is a nitrile sulfide, a hydracid and a one-carbon compound. It is a conjugate acid of a thiofulminate. It is a tautomer of an isothiofulminic acid.
70678746	-0.4407694 3.0868974 -1.9361267 -3.5597184 -0.3657323 -3.2452168 -2.0854704 4.1612477 -0.8137446 2.0268972 2.756385 -4.6782227 1.1665524 2.1474485 0.95519894 -2.7495613 3.18505 -0.3054729 -5.7696543 3.5590842 -2.8258324 -3.2970273 -2.2412379 -5.3161855 -0.32209247 0.9954891 2.6140063 4.0144873 -3.287609 -5.029133 -0.6320192 -1.3644257 1.7665765 4.7145004 0.13729636 4.143942 1.7179458 4.0512643 -0.08133061 3.189549 -1.8952316 0.8596292 0.9317806 -1.8675618 -3.7309995 0.3852592 2.808034 -1.2657286 0.15063496 2.583344 3.3248487 -0.2582653 2.4133413 3.8057804 1.0500494 -0.9317237 -0.28945747 -1.6076247 -1.0039774 -1.5077014 1.0163211 -2.4251719 1.9148397 2.1689572 -2.2145486 0.15808365 0.9459756 0.85222304 0.010411667 1.5490528 2.489585 1.456152 -3.0418613 -0.13483721 -1.7955897 -1.3532113 -2.69463 1.1598749 4.2659054 3.698917 -1.2217014 -3.788432 -0.3170786 2.629802 0.77697164 -1.6323147 -0.21754047 1.5324868 4.4305725 -2.5940733 -2.13056 0.6485611 0.8136675 2.3317165 0.20345344 1.0001756 1.1547395 -1.1225007 -2.3773568 0.9269112 -0.24124348 -2.0376344 -4.1356215 -1.0764887 0.4923157 -0.072236694 -0.7110431 -1.5063165 0.11277812 3.1769402 -1.7591058 -0.4277347 -2.4869084 -0.67179275 2.1307924 -2.314364 1.531373 1.8000803 -0.29364604 4.4499993 1.8810956 -0.7808549 -2.3257275 -1.1001343 1.9683619 -3.3522928 4.776365 2.973224 -0.29271677 2.859631 4.23754 0.5215292 -5.43474 2.579449 4.9946275 0.5435988 0.19084404 -0.44911504 7.130715 4.502706 -1.1431559 -1.1376395 -0.6192113 3.1324797 5.7086277 -6.7465024 -2.480095 3.7128751 -4.135384 1.165777 3.258901 -1.6103354 -5.9349008 1.4641491 -1.014375 -0.6101441 4.363223 2.838044 3.7931085 -3.4156694 -5.1512322 -0.87594676 -4.305615 -2.1620042 3.0819607 -4.4065905 6.2307405 3.2643425 -3.5246933 -0.1384733 -0.082959436 -0.24137399 4.1698484 0.2792102 0.9229274 -1.1256964 4.3047333 4.5004306 -2.6806722 -1.15268 4.290745 -1.3753443 -2.7432036 1.1561327 3.136454 0.6516553 -3.3512719 1.9572865 -0.29679617 2.3810906 4.618432 1.4119835 -0.13445595 -0.6621467 -3.0852191 0.24157585 1.4096575 0.17389911 1.1426013 -0.5287226 -1.5228295 -3.1338868 0.6262816 2.9680948 -2.7570882 0.073954284 2.5535195 -0.5334986 3.0775445 3.050958 0.83017254 3.18877 1.1874372 -0.14204703 3.4484537 0.06588867 -3.0843477 0.37805733 1.0044138 -0.93516165 0.756312 -0.21931249 -5.1749735 1.7782207 -5.016395 0.16405603 1.8447965 0.82571167 -1.1026056 -1.4640678 0.49885324 3.230442 -2.067912 -2.3244064 -0.18816021 0.8769181 1.0806286 1.1098108 -0.041349668 0.03177564 1.9624186 -1.5373722 -3.3428423 0.26028097 0.6355767 -2.8577461 2.2056398 0.48769528 -3.5948286 1.0820066 4.7615848 3.0988464 1.6479611 0.12968855 -3.1274252 -0.5893494 3.6621604 -2.8051631 0.2390264 -3.7506428 1.0287194 -3.703409 -2.7358115 0.9581164 -3.221938 0.7293371 0.93002695 0.36960265 1.6211381 0.04636538 0.0029713511 -0.015359856 2.828737 4.75492 4.3743763 -2.399881 -0.11472227 0.693864 -1.7647059 -0.6565511 -4.5214477 -0.34399295 -0.8716345 1.502586 3.4585273 -2.522878 0.6607732 0.2322493 3.1142461 -0.36649734 4.3615036 -2.1041 4.8486614 -2.188431 -0.44130313 -5.624703 1.5175364 1.0922623 3.1756165 2.5709524	Surugapyrrole A is a pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-4-methyl-1H-pyrrole-2-carboxylic acid with the amino group of 3-aminopropanoic acid. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a monocarboxylic acid, a N-hydroxypyrrole, a pyrrolecarboxamide and a beta-alanine derivative.
3876660	1.312382 6.316238 -0.9571842 -2.823736 -0.90451187 -5.458693 -10.741979 -0.60570484 -3.8197336 3.460194 7.7285438 -6.984724 0.6797017 12.286412 4.006821 -0.20222655 6.9199753 2.1173124 -7.8535733 7.529664 -3.999073 0.034948528 -3.8038225 -7.7574253 -1.9340669 -0.3280893 -2.2122564 13.191811 -2.8982308 -2.0558288 2.4785368 -0.7788889 2.4253778 4.6232877 2.4017346 1.6101484 1.0480691 4.011663 -1.5028409 -3.3239532 -3.8867352 2.0250032 4.6952314 -4.6513677 1.9548312 -8.269014 7.613735 -6.8737245 0.43422425 3.9363234 7.281783 -3.543398 3.9293773 2.6839495 -2.181646 1.9152033 -2.6604445 -2.3599262 -5.029668 -0.16947486 -3.0060291 -2.0316617 -5.4314766 7.7783103 1.5036619 -1.6506684 -1.0174003 -1.1452346 0.8670737 3.2063587 -1.3698058 2.1519868 -0.9012021 0.5229215 0.95318824 -3.9610941 -6.2666464 13.005231 8.207329 9.150433 -0.57717025 -3.2388115 0.19499582 3.6295314 0.35102245 -5.2177305 0.5879303 -6.7372417 15.094114 -5.5344796 0.17039819 -4.9753184 -1.3911809 0.047853142 0.04356344 3.499038 -2.2379248 -0.13700981 -3.4822302 -0.13727693 -1.2758523 -7.824988 -8.924881 -2.8190422 5.158214 5.406927 -1.6587222 -9.260909 -0.35477132 5.8880215 -3.5550616 -4.0904737 -2.884153 -0.45492846 9.71215 -5.013751 1.9601338 0.8365735 3.7436473 5.651394 3.4676704 1.0460387 -4.875185 -0.26463795 10.542331 -12.460268 8.73097 5.2038813 -1.2991242 3.8937342 5.6814113 0.21913901 -10.20229 2.6031108 9.554495 4.99579 2.1597548 -0.11483872 1.8319838 7.317272 -6.130493 -0.17758605 -0.99104464 3.6726654 7.062681 -6.6221876 -2.9978683 3.1725383 -6.0170727 4.4424634 6.0295563 -3.645803 -12.052814 1.939194 -1.2768301 0.959646 5.35743 -0.11180017 3.546645 -7.0917253 -6.002414 0.14966066 -6.7045836 -3.465779 4.5479927 -4.9376407 10.705587 5.7529163 -2.7031646 -3.46431 -1.4026132 0.5503939 5.4336867 -2.1164427 1.9401975 -3.512647 2.0591316 4.4827557 -8.275162 1.0602 5.505502 2.7393153 -6.6143484 -3.1416483 6.3862405 -1.6902435 -4.9985147 3.3939958 -0.38951668 3.3230417 4.7672935 -0.4891898 2.1127186 -2.6598175 -5.743564 -0.8928817 3.7115583 -1.9250146 1.604502 1.4123302 4.4942355 -7.189423 4.12855 4.646966 3.1952047 2.991088 -1.4368918 -0.65975386 2.246439 5.9279 -2.3929267 4.7760615 1.6158338 -1.8766481 5.8585014 1.4184366 -1.4538602 0.058698952 -1.8824751 -1.5169485 7.9320526 -9.682813 -5.7266617 -2.315901 -7.0276303 -3.8348248 5.845084 -3.5933845 -0.15911216 -2.5176609 1.9288173 7.152101 4.4498377 -2.7949038 -0.14726341 2.9987428 -1.7675598 2.5613396 -0.43591028 -1.7467744 -1.0668766 -7.8681717 -4.2524123 0.0685855 -3.1483283 -3.269848 4.268448 1.418059 -5.061625 0.08891599 2.1916335 6.8162546 7.264033 -0.59772813 -3.8042521 0.4502373 4.2393594 -7.8742914 1.1863854 -6.1251454 -3.657287 -3.1159103 -7.140905 1.7875202 -8.789415 -3.057417 -3.43848 -0.27398196 3.2935226 6.027144 1.0873848 -5.64174 -0.41284043 10.01667 13.184138 -6.496481 1.6747829 3.4205654 -1.352531 -4.240886 -13.134503 -10.030877 -10.023348 6.9695263 6.3575706 -6.327312 3.312464 -1.6830382 8.598939 0.25417155 1.4895256 1.2387412 11.9839945 -3.4457338 2.8921342 -7.5906096 1.2169743 -3.6823683 0.47479224 8.601179	Donepezil (1+) is a piperidinium ion resulting from the protonation of amino group of donepezil. It is a conjugate acid of a donepezil.
54748215	-2.8280485 6.6004486 -2.6838741 -2.8453727 -1.9467784 -12.789517 -5.5756345 5.640182 -0.099321276 0.057052292 6.088262 -11.331371 -0.2825281 8.127171 3.042442 -3.0412755 1.5282655 2.7638617 -12.142995 5.223687 -8.575364 -7.9736934 -1.4447564 -9.24978 -0.110786095 0.7513649 0.048173934 7.1121235 -3.290258 -7.149172 -1.9360185 -7.5169888 6.6780987 7.444885 2.9858992 8.053091 1.0501271 4.1454124 1.5908995 4.1297593 -2.4027832 -0.10170394 -2.1269631 -7.0970573 -1.3327215 0.5442366 7.8007436 -0.8943056 -1.9284046 4.982197 10.415383 -2.3267767 3.5867944 8.049026 0.14407256 -2.7158544 -4.1982436 -7.307218 -5.302513 -0.3043865 -0.7684514 -1.3659669 -1.7761697 1.2123425 -4.7515597 2.706534 2.7348611 6.566303 -0.832277 2.4775796 4.0932846 1.8347801 -3.815709 -3.2876875 -4.717677 -4.2739577 -8.748887 7.398679 10.0620985 11.340252 0.41399157 -9.348089 0.52660143 3.7997615 1.4335486 -3.996347 0.08255834 0.927932 5.714364 -1.470775 -2.734891 -2.811256 -0.81679654 0.951418 -2.1800873 4.018349 2.5693126 -2.1633964 -7.8899403 -0.81429935 -1.330624 -6.317097 -9.87215 -4.221006 4.8252287 -1.8614341 2.6423268 -4.573361 0.66628253 2.337951 -2.1172745 -4.0939236 -5.675046 -0.9185257 10.777691 -3.403926 4.4435024 -1.1218203 6.09319 9.397021 6.201347 -2.3520892 -10.127502 -4.7119412 8.114706 -7.107746 10.999369 8.572518 -1.2884464 2.2089932 7.373824 0.16297132 -12.414287 3.3966668 12.427884 5.8641644 -0.18729848 -6.5354943 8.243551 10.157878 -1.8511336 -4.5357766 -1.0576229 9.095074 12.943184 -5.980411 -1.1836917 4.8743215 -5.2983446 1.1246259 7.169726 -0.6604599 -20.250319 -0.6595227 -1.2164524 -0.8114359 11.801679 0.49318892 0.16850133 -7.9380507 -4.9472976 1.9949746 -3.8078187 -4.8496795 9.46256 -10.015515 12.200156 5.094013 -7.770884 -3.7061512 -2.669035 2.2873304 8.709468 -5.4309134 3.5110683 -1.971308 7.828588 4.208762 -1.8872977 0.31948113 8.137372 -4.0224648 -9.400771 -3.923494 4.3598113 -5.69742 -10.354741 5.697942 3.0760536 1.8023545 10.076556 3.2809443 -0.009233877 -0.5886959 -11.48892 -0.516766 6.0488725 -2.947727 -2.0137215 -2.108769 -3.8656557 -9.759254 1.9696133 6.42189 -0.54195815 1.7401516 4.1969175 -4.8555875 7.747488 4.808684 -1.5490912 8.103207 2.775655 0.027918018 9.834224 0.06066689 -2.8855026 2.48629 -0.31749934 -2.1094108 3.4792118 -6.6566014 -8.675895 -2.6677098 -11.335301 -2.0576427 5.713071 -5.3083496 0.90672463 -4.219601 2.5059543 11.775654 0.567774 -2.8831315 0.2761677 -2.0558705 0.8081511 0.153809 1.8259871 -0.6986146 3.9969 -8.517264 -8.101794 0.50072753 1.7019349 -7.04706 4.858413 3.9481268 -6.0288997 2.9076245 9.1195135 7.569594 3.616109 2.2439253 -6.725326 0.34485048 6.779498 -9.407511 4.4972224 -9.179243 1.3119959 -8.934993 -5.611657 2.3990643 -9.454115 1.9821584 0.89346576 1.522223 4.6633267 2.6366198 4.42222 -1.4697864 3.4839692 14.626242 11.171623 -3.707932 6.1662784 5.1794786 -2.2930472 -4.255719 -11.030469 -6.441744 -6.604659 6.7067747 8.002244 -5.7986 1.3896023 0.9926281 8.01683 -1.1405096 5.5462317 1.2242911 8.660988 -6.228803 3.0020983 -5.7203193 2.3749523 -1.4355878 5.513219 6.812603	5,12-dihydroxanthommatin(1-) is conjugate base of 5,12-dihydroxanthommatin having anionic carboxy groups and a protonated primary amino group. It is a conjugate base of a 5,12-dihydroxanthommatin.
5280803	-1.438869 10.86392 2.1715336 -6.0503182 -0.93371445 -22.052624 -6.6000347 4.7269187 6.437916 4.4094534 8.8522835 -12.23534 -4.765033 15.520288 9.487088 -3.3015745 10.66867 -2.911424 -28.890839 12.692023 -7.70907 -16.284222 -7.336085 -10.505406 -5.4453406 0.9936028 -1.4953537 13.5197735 -3.8700137 -8.078661 0.7544754 -3.0287309 6.65287 9.610999 11.831163 3.8750708 -3.0804577 12.407015 1.4860306 -0.36385387 -11.057121 5.59269 -0.47828147 -7.7233014 -0.6717651 -1.5659117 7.5155277 0.28776816 -1.0354255 19.31321 12.910593 -2.8569174 7.6976438 6.1572638 7.433648 4.3279853 -9.653824 1.6951653 -6.901958 -1.5070497 -0.043951124 -9.067861 -3.5439217 9.088396 -4.213212 -0.40284258 3.814163 5.211355 0.124996305 -0.2990077 3.0646887 2.1589985 -7.5428367 5.56951 -1.8392901 -7.7558193 -18.755472 20.41915 7.48186 10.324026 -4.8836427 -9.861601 -1.9256756 3.4200509 4.1064444 -4.0550404 4.281312 0.9296945 17.087185 -9.0682335 -0.60530394 -7.6691685 -1.9919858 1.8554242 -0.4669999 -2.1405103 6.652853 1.0997219 -5.4391756 -1.255205 5.0883503 -8.780463 -16.410217 -2.9536707 10.555004 4.570258 -0.94669724 -7.3369823 2.4692183 5.774454 -9.002991 2.1583297 -0.6410012 -2.2139008 19.340014 -9.170778 -1.4220204 1.0441909 9.875874 13.114108 9.94594 2.2890692 -14.022277 -6.8683414 12.848637 -22.073126 15.060064 13.425015 -10.940947 6.8292036 2.7161858 2.5607917 -15.60777 10.435411 26.295462 11.673145 2.2882094 -5.4785366 15.535512 16.530178 -7.529028 -1.9906731 -0.19061303 8.105324 25.33131 -14.136303 -7.401946 11.333097 -13.400539 1.5742596 15.233576 -0.8122736 -20.102371 3.7300472 -6.0715857 8.727897 17.85239 8.800318 13.87013 -11.812531 -15.216441 1.0059912 -7.3867908 -5.5393195 12.0360985 -5.4382434 32.44779 10.41751 -11.480679 -3.9691951 6.349507 10.936369 11.827564 -4.4640336 -0.7523653 -0.84641886 14.885949 7.7006483 -8.459372 1.8767735 -2.020994 -1.9110646 -19.685404 -1.9118204 6.378065 -1.952319 -6.1254897 -0.21739972 0.71663076 0.62297994 12.070768 3.820826 2.3398585 4.149244 -5.9400964 1.9004111 8.560449 0.267809 -0.7443208 -0.5478075 -1.1061265 -9.766297 4.6756196 13.120438 3.209845 -1.6769629 -0.38954756 -0.46910897 5.498496 9.800617 -0.87239945 3.647062 -4.2204165 -5.662715 3.094453 6.912339 -3.5463555 3.284659 3.9065728 -5.8090672 0.2683596 -9.28552 -8.608894 3.7152653 -10.449591 -6.792135 0.95653045 0.7078504 4.573089 -3.0224016 5.278889 11.542546 4.3923388 -2.5891237 -6.781909 0.3231657 6.472781 1.3853427 -11.510823 -7.3408995 -0.5604289 -7.838398 -8.516489 0.035128653 6.8427143 -4.085968 4.343393 -4.272227 -6.657981 -0.7036123 5.193315 7.9684305 -1.4345596 3.5019007 -0.7616615 4.523437 4.8724823 -15.063821 -2.1204925 -5.660711 -5.6494975 -10.496962 -3.6517704 3.557002 -6.6065097 -4.002123 1.96624 2.3182063 5.7604494 2.2330625 5.1918693 -2.737453 0.96822 14.589823 20.771738 7.7788105 2.3123507 1.0195001 3.8359752 2.4068756 -10.0416975 -11.259221 -4.393509 7.809773 10.454612 -10.341585 -0.2641304 -4.668753 16.80575 4.8020015 5.726996 -4.323012 21.555216 -2.4539366 5.3104367 -15.02137 2.0776432 -6.8471155 9.406202 8.863268	Malonylapiin is a glycosyloxyflavone that is the 6''-malanoate ester of apiin. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a malonate ester and a disaccharide derivative. It derives from an apiin.
185698	-1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.89427507 -0.4571319 1.7572788 3.8593316 7.545863 0.11872052 -2.4125793 3.7183156 1.2534652 0.17531255 -5.4087896 1.0559 -0.6964599 0.7958391 -1.3773451 0.7096687 -0.14201486 3.1361682 -0.5684628 9.074286 2.7178292 -1.064693 4.224936 -0.11589483 6.032211 0.3599074 -1.8449875 4.0479484 -1.1982366 -0.97284716 1.9360437 -3.4271555 0.6351646 2.1406019 -2.4334824 -0.36924893 1.4457883 2.3597217 -1.4898887 -3.8250897 0.83372426 2.2832036 -3.2370467 1.6747096 0.6369018 -2.9157455 -6.160848 4.872903 -0.6743826 0.33341017 -2.712529 -3.5046206 -2.3173387 0.97600293 1.6644205 -0.36976314 4.60444 0.9596788 2.910897 -1.4240137 -0.06993558 -0.78417253 -0.31337667 0.9069892 0.01797679 -1.9344947 3.7202973 2.0272882 -0.36222535 -1.5592698 3.6487482 -0.15771426 -6.056624 -0.10489564 4.7414985 1.7653673 -0.0411831 2.4088786 1.1345751 0.9208749 -3.1538086 2.5762546 2.6935856 -1.5936732 6.2054887 -4.611996 -1.9129487 2.029637 4.404167 3.541838 4.1274447 1.0170959 -5.503815 -1.7741355 1.8548543 -7.432173 5.904198 3.490244 -5.6513567 3.4573843 -0.3612526 2.3106759 -4.507795 5.924845 9.438262 1.7965736 2.7950568 -1.3577588 6.595126 5.620881 -3.5353339 0.499804 2.4746945 1.5446899 9.424361 -2.2379448 -4.084373 6.288948 -5.583689 1.0914161 4.485253 1.3720514 -4.5514464 1.5466398 -0.04251372 2.610386 8.102542 3.7223926 8.0387945 -2.2040548 -7.20256 0.879198 -3.29351 -0.70237607 2.272645 -1.0627543 12.39417 2.739331 -3.7806983 -0.18390805 3.2849743 4.9247007 3.609856 -1.1673666 -1.2562557 1.0555104 5.0718493 4.9609466 -0.97143203 0.27070075 -4.855925 0.6226642 -4.5762296 -0.17859958 0.4124117 -2.0239792 2.2633224 -4.032306 1.1068101 -0.7790195 3.218712 2.3639793 0.85369736 2.855102 0.11155828 3.9168859 0.826236 0.88211995 0.78067905 0.53074414 0.94873923 -0.30156142 2.342614 5.0309176 2.2396626 -0.36234218 -1.1282576 0.13889243 0.4751948 3.5242124 1.4259079 -0.20208713 -3.4690852 -1.2372059 -2.4289038 3.2937708 -1.0099214 0.65236235 2.393159 -3.534786 -1.0307045 -1.3500531 -0.08057825 4.578143 -1.4160458 -4.7064366 -3.8999352 0.6326652 2.259227 0.98684424 0.6889367 0.8485177 1.377669 1.9307419 -1.8011537 -0.078072906 4.805495 -0.0595655 -5.429142 -2.4854827 -2.484081 -1.4712324 -1.359119 -0.029992566 3.997549 1.4011773 0.41795748 -2.6859906 -1.0497562 -0.97160554 1.5695366 1.6045095 -3.4086199 2.766197 3.7704492 3.8212574 -0.018625818 -6.3183203 -3.3438964 1.8223343 -3.575338 -2.5662289 1.286201 0.42281973 0.38957804 -1.5661783 3.6549575 1.5081291 3.7210643 -0.13664731 0.35740387 0.64518446 -0.1132935 0.28093746 6.514836 6.9969416 -0.063946865 -2.8872454 2.816795 2.6920795 0.5747527 -1.5123596 0.72966444 -0.5380582 4.3168406 -3.8776772 -2.730922 -2.1146104 5.309679 2.2633517 1.3087183 -2.4138224 7.7249427 -0.41117314 1.4908564 -6.2473183 -0.27934635 -1.5836881 3.5184205 1.8361593	Alpha-D-mannose is d-Mannopyranose having alpha-configuration at the anomeric centre. It has a role as an epitope. It is an enantiomer of an alpha-L-mannose.
86290071	9.818748 19.035833 7.5322695 -12.632659 4.1891794 -23.753397 -3.3498516 15.256888 -0.39606026 9.078748 15.317187 -16.300018 -3.921724 -0.29877618 -1.857779 -10.3815565 0.0077313334 7.4347687 -28.855368 6.4997597 -18.946974 -15.687972 -7.700282 -23.196875 -14.018521 13.903257 0.9550701 18.093142 -11.874286 -13.015521 -0.10141308 -9.624873 -1.8378649 14.608133 23.363012 9.802169 -7.3930507 30.145552 -4.1561613 11.889627 -14.941185 -12.099155 -4.8881793 -10.013837 -21.810066 2.140087 -1.1602944 6.6945214 -4.9314847 15.495848 24.998158 3.1218805 17.547655 10.8879795 20.99119 -14.462712 1.3657935 -1.4839438 -9.049704 -8.201619 2.3849552 -23.499662 3.534214 26.147648 9.01238 3.5910857 2.9831047 -1.0461711 10.176017 -7.0433064 -0.4792025 1.7901542 -17.95294 13.38829 -4.1031613 -0.6801453 -16.038027 15.053948 3.351736 5.0473905 -14.749173 -11.437831 -3.2607276 8.803991 3.6717582 -0.6358924 16.589153 11.906838 26.422678 -11.267491 3.3227892 9.982124 9.761297 -2.393169 -4.8092184 -1.3428935 17.033789 -2.4375722 14.585736 10.649123 18.104942 11.063434 -16.348505 -3.2899947 -16.05189 5.564074 4.0975976 -1.4964746 10.14139 21.231432 -16.02365 8.276213 -12.642184 -0.5646788 13.783417 -0.29242027 -5.230403 3.7258792 18.62417 16.865702 29.19505 5.1600227 -27.262503 -2.3794053 10.5840225 -36.33485 24.110367 26.271738 0.071394324 18.934269 21.254902 -8.494027 -14.6921215 16.916641 25.799217 -0.1302403 17.363472 2.6586118 31.817322 7.656108 -12.129947 0.92506814 -1.3339056 10.947505 32.930653 -31.026537 -8.377133 31.770676 -20.576672 4.4494777 14.980333 5.163616 -20.890224 0.2956311 -8.007909 11.459807 23.167854 27.11018 35.925224 -4.3255363 -25.685005 7.6468387 -19.457663 -13.271347 16.074772 -4.59795 26.315634 18.466415 -21.662844 12.322044 17.046333 25.066822 2.0838413 -1.0510404 -5.8546243 -3.6790476 32.44744 14.981066 -13.537301 -22.157394 -3.4510295 5.563308 -14.116032 0.22193792 11.010174 4.329925 0.55043876 -1.4641252 11.302624 13.447992 7.077547 30.41575 -0.47736162 1.4817264 -5.75532 2.8764305 5.656242 11.676348 2.0039818 2.662988 -18.7537 -5.640886 12.385474 17.094349 9.276174 -7.4745064 1.6125524 4.3838744 6.0704637 13.339105 -7.836425 -4.770636 3.4219885 -14.59754 -5.42097 0.91702867 -12.121699 -0.5893646 24.929949 -6.165617 -10.275965 4.918667 -11.244701 13.901348 -32.63642 -6.134198 -11.095387 0.66631716 -9.917464 11.008488 0.8476147 10.037171 -9.457951 -8.410015 1.6492755 0.86652374 30.758348 -4.2055254 -11.586692 -0.50256515 0.17342228 -3.9523997 5.7486696 -8.565709 15.333503 4.8366838 3.5008595 -4.9617853 -3.602656 9.615919 11.651821 -2.1055048 -3.499951 3.3807635 6.1976986 2.0012584 7.8232894 -23.183155 -12.796564 -3.9680104 1.3421876 -10.73372 3.523892 -9.955433 16.20483 -4.038142 0.39643478 -9.739805 16.58313 -8.510157 -8.388623 -1.2513024 9.249765 -1.4190733 14.029321 27.318869 -6.9489217 -20.69645 15.168863 -1.1488845 -0.61169 -9.656199 -11.348568 -5.441584 20.400621 -0.051300555 3.8772757 -10.152737 11.869843 7.307188 19.257732 2.583899 18.930752 -3.7544405 10.069408 -19.42755 2.8918636 0.6093973 12.699147 13.5473995	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-) is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate).
148724	-3.502261 1.299144 -0.7425368 -0.351123 -0.9320475 -4.8972273 -5.01938 -0.5877062 0.2693984 0.5842848 7.7117376 -7.265764 -0.68127954 12.340126 5.1567354 -0.87267566 3.86132 -0.00059744716 -9.928236 5.9556475 -1.4897506 -2.8368561 1.2726656 -3.3061337 -1.217021 -1.2446318 -2.362753 7.379633 -1.1831595 -1.653476 2.1365473 -1.638846 3.9105659 3.7960126 1.4175503 3.6858716 -0.081972644 2.1169124 1.3781028 -2.009283 0.6933788 3.6812804 -2.2190228 -6.1764665 3.6548107 -5.3415937 5.5652437 -5.131128 3.2034442 3.7970407 4.441282 -2.5586662 3.0299592 3.8225389 -0.1831964 1.3693938 -3.1183805 -3.5733824 -3.9078207 -1.9482952 -3.1484735 -1.375586 -3.4624949 3.7956505 0.12043 -2.9957078 1.3326585 0.8405076 1.1598351 3.032033 1.3387316 -1.400041 -0.3351128 2.0099971 -1.6610781 -2.171428 -6.409612 9.547546 5.3727274 6.4551606 -1.2752296 -4.2820415 -0.04521978 -0.1749886 1.5892634 -0.7393407 -2.6555 -3.0592945 8.734715 -1.975014 -2.8209274 -3.6349914 1.7216908 0.03761962 2.8979356 1.7428312 1.9253306 0.5879242 -0.16905569 -0.7132956 -0.90082216 -6.183917 -4.4771276 -2.682465 1.3050864 3.5731044 1.0406239 -6.810658 2.6756253 1.3933 -3.4308236 -1.6078434 -4.6763134 -0.31941563 5.507147 -1.8535429 1.0559365 -0.3150659 1.5647553 2.9043725 4.318036 0.55300295 -2.4506295 -0.7442552 5.8968296 -7.1507645 5.1045856 3.1296508 -5.0082674 2.5329535 2.8795185 1.3481387 -6.6962175 2.901091 7.49309 3.6147547 -0.51018316 -1.063272 1.7141945 5.9227858 -3.4438052 -1.7124405 -3.0668206 3.136623 7.5993385 -5.248845 -0.82479626 0.67678976 -3.8639326 0.56506544 5.2076383 -1.5259955 -10.054895 2.9554613 -2.48225 2.853937 4.3319206 0.027819887 2.4085338 -6.104254 -4.3093967 0.50066656 -1.989842 -2.644968 8.616096 -2.9747198 7.15992 6.579583 -3.685338 -1.9941181 3.1565905 2.6158757 3.7721505 -1.2071508 2.2409291 -1.7648586 3.9137013 2.1358182 -3.5731585 0.5436748 3.487966 -0.14358243 -4.51081 -2.5052917 2.9009225 -2.0738778 -5.4348993 3.2374334 0.7002597 0.8431118 1.8445113 -2.0831325 1.1906717 -0.7693242 -2.7493095 -0.76402026 2.0461905 -2.849348 -0.78805596 -0.9873432 1.398324 -3.4122834 1.7781646 2.7773736 0.38976726 0.113814645 -1.8570186 -0.5849084 3.1012447 2.0739136 -2.9839787 3.114014 0.28111327 -0.6690869 2.8742044 1.6907364 -0.6145513 4.9024806 -0.8596566 -1.3550642 3.05098 -6.442135 -4.1556005 -1.3795223 -5.121095 -1.7602729 6.8104534 -1.4844713 1.1542243 -3.3083014 3.3530343 8.014718 0.5810194 -2.664221 -1.5533183 0.19078213 -1.2024043 0.6027304 -1.355199 -1.4985877 0.5736395 -3.5457337 -2.6898599 -1.5040768 1.3596478 -0.655761 3.6168225 -0.25887582 -2.8982117 0.21013789 -1.1581779 2.9942496 5.602692 -0.9222239 -2.8675196 -0.94323236 0.7103181 -3.654354 1.0719373 -4.8526 -1.3931954 -3.6942816 -3.4657006 4.562555 -3.7154074 -0.06814852 -3.3199148 0.47346175 -0.14663285 3.7418714 2.9956615 -3.979054 1.002322 6.1373634 8.285381 -1.5855324 4.0482445 3.7398639 2.9189794 -1.2121344 -8.37516 -4.737047 -7.029261 6.3609166 4.650302 -2.5794437 4.094321 0.3056804 4.6222396 0.074798584 1.0658998 1.0326867 6.954764 -3.3380725 2.161381 -2.4677608 -1.3144276 -0.71302664 1.0799457 5.327874	5,6,7-trimethoxycoumarin is a member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5, 6 and 7. It has a role as an antibacterial agent and a metabolite. It is an aromatic ether and a member of coumarins. It derives from a coumarin.
113125	-3.7483015 3.1883469 -5.7785473 -0.9326967 0.5596559 -8.85755 -9.2549 -0.7725989 -2.7435577 5.097112 9.781955 -12.938232 0.60893095 12.604782 8.130793 -0.78458834 4.4894876 -2.0634198 -16.65104 7.1680536 -4.1959496 -2.7555773 2.8701057 -5.0483828 -0.23890555 -1.6527224 -2.6293082 8.488482 -5.004894 -6.1032095 -0.46998087 0.8503461 3.1384726 7.318078 -1.4895144 6.4488044 -2.172564 4.3485694 1.6595902 -1.707683 -2.0608456 4.242019 -1.699321 -3.7984548 0.0805991 -4.7313375 9.40908 -8.0398655 -0.6280463 6.709938 5.5945954 -0.50758195 4.41726 4.1927524 0.73088837 2.2128057 -7.579687 -2.6203082 -5.4222536 -2.9394033 1.298109 -2.2622614 -1.9074175 1.5766828 -3.4434474 -1.4224786 1.7704608 3.691227 -1.2751207 4.280267 4.390114 -1.6318686 -2.8120697 1.1535969 -2.8928924 -3.4311106 -8.386909 8.144005 11.990736 11.918355 2.2572331 -7.027279 -2.1059787 3.952542 -0.88363 -1.6567377 -3.0302308 -1.1275378 10.133203 -2.8713946 -2.4923115 -4.612875 -2.6373389 1.0472493 3.57547 3.2459395 6.334114 -2.7966971 -3.182344 1.689228 -4.4945984 -5.2629995 -8.135943 -0.5447266 5.3583884 0.6472795 1.166312 -8.290416 3.6344585 2.5596585 -9.934305 0.7089867 -4.6119223 -3.4666126 7.9558535 -1.6299841 4.7949963 1.4981372 -1.0572407 6.8517528 5.333014 -2.5576098 -4.912376 -5.1290245 9.106547 -5.8402247 7.6750827 4.8229036 -2.141358 5.1021094 4.2805 0.022753341 -6.6367316 3.44535 5.255552 0.77222055 0.010509491 -5.614528 3.2686734 7.4317336 -6.534254 -2.8011043 -2.4616148 -0.122662246 13.166708 -5.713296 -5.0521364 3.2871385 -6.677348 0.9981518 9.667547 -6.011282 -9.274503 -0.16258639 -2.23541 3.344865 5.779743 0.53606755 2.0412867 -5.393401 -2.854605 -1.4990032 -6.390126 0.7189991 10.166866 -4.1532516 9.691621 5.645834 -3.8205032 -4.839138 3.6593378 1.085349 7.6830506 -1.0082761 3.8632379 -0.17434333 8.618521 4.73186 -5.3366423 -0.9660651 5.1106076 2.6484454 -4.422117 -4.787634 5.09689 1.3104855 -7.120166 3.723794 1.4742323 1.184652 7.221103 -0.5862388 3.0767791 -0.05705604 -6.3695903 -2.030605 2.271008 -2.7317686 -0.11414115 -4.0529566 0.13767858 -10.982128 4.104679 3.4250894 2.5372393 2.8106382 -1.1526349 -1.9324589 8.245818 5.3541746 -6.0235357 9.526379 1.399555 3.2477076 4.57294 2.6677406 -0.27637038 6.701748 -1.5592647 -4.534167 0.810704 -11.203383 -6.6079082 -0.5138246 -6.767708 -2.275079 9.188015 -3.363574 2.9457545 -4.6936455 4.0902524 13.762966 -0.2982909 -2.5914443 -3.0467737 3.0487702 -2.3743782 0.4597325 -0.14667065 -1.763886 1.9532748 -7.054449 -1.8628068 1.7159663 -2.622601 -2.430254 7.620783 -2.636595 -1.7684216 3.4876657 -2.0902135 6.856282 6.912484 0.0010245591 -6.273767 1.0841751 0.8833504 -5.251777 1.9378536 -5.712311 0.8521044 -5.4150267 -3.6592293 4.9714007 -6.9121275 -1.340287 -2.9726174 3.8182607 -2.138627 6.7050776 0.91766876 -3.56773 0.8584758 10.821093 10.745615 -6.827014 5.073828 5.4659085 5.418327 -0.9739618 -9.70712 -9.238513 -6.1474004 8.030943 10.048391 -6.729327 9.107386 -0.34869862 5.4067216 -0.97817016 2.46007 -1.6968621 8.952742 -4.5942774 1.9464577 -4.2529564 -0.43192187 2.5548465 2.887421 5.1193852	Sirius scarlet GG (acid form) is an arenesulfonic acid that is 2-methoxybenzenesulfonic acid substituted at position 5 by a (4-amino-5-methoxy-2-methylphenyl)diazenyl group. The sodium salt is the histological dye 'Sirius scarlet GG'. It has a role as a histological dye and a fluorochrome. It is a member of azobenzenes, an aromatic ether, a substituted aniline and an arenesulfonic acid. It is a conjugate acid of a 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate.
13122862	4.8255553 8.897494 1.2145495 -6.9321566 -2.2687106 -7.419771 -6.5908017 3.9788587 -9.190027 6.1899033 10.897627 -7.893242 4.089262 2.6995425 1.8392406 -5.1323953 4.5670967 4.225745 -14.410375 3.6243792 -3.5468411 -5.3362646 -1.1080873 -9.61173 -5.7626123 4.324346 4.9740424 10.386031 -5.7865434 -7.996974 -0.16275944 -4.1950593 -3.227128 5.9724307 12.509031 7.9087353 -0.51632184 6.9982567 -0.51944035 4.9767804 0.1517809 -6.155152 -0.851838 -1.0580722 -7.790445 4.485466 -1.145726 2.3164184 -2.7684674 3.1090646 7.167443 5.6094737 4.7392397 5.8094463 1.2135969 -4.115031 -1.0184002 1.4224886 1.8181875 -5.3447523 0.56757325 -8.802615 0.6043471 10.46552 2.3024588 1.1053708 3.205277 -0.63714427 3.9434557 -7.3998375 6.0574193 -0.19863231 -6.1397524 1.7110544 -2.71934 1.9927721 -4.955447 7.194648 3.070709 4.338636 -4.8575583 -0.029593274 1.7743831 10.320522 1.9586823 -2.7882621 -2.1357608 0.003092274 10.688585 -4.876173 3.0660174 2.1910646 6.397383 -1.331458 -0.4703564 2.023407 -1.3466537 0.2028182 -0.51560855 3.417733 4.880947 1.0428307 -6.1310983 -3.0988286 -4.9527516 5.15965 -2.888363 3.2822194 3.2788622 5.287748 -4.591814 -0.24197711 -10.334059 -5.1270494 -0.6440692 -0.39149293 -7.1436634 7.783214 5.8515964 9.969626 11.617891 0.90296704 1.820446 1.7925433 6.751051 -14.821298 8.659887 11.29902 -4.3986607 6.79938 9.043314 -3.8963532 -4.964643 3.044259 8.22989 -5.799747 1.4456685 0.35212043 13.338033 2.9463077 -3.175998 0.57131094 3.2264318 5.2377973 9.028087 -14.979184 -4.759674 7.7224393 -6.41147 -1.2745433 -1.4006674 -2.1668653 -9.9199295 3.9954548 0.3976745 -0.9230894 0.8366089 9.044101 13.543721 -1.766374 -10.549149 6.4402404 -0.38505977 -5.500594 8.382654 0.75470257 5.1083455 9.160011 -2.8140187 5.2382193 -0.21664104 10.819678 -0.941164 2.4917912 -3.579562 3.3122635 13.286123 4.8338842 -6.836895 -7.301721 1.7316785 0.8984147 -8.44664 0.23441744 6.553267 3.7502306 -4.757498 -1.45448 3.3878312 6.462041 3.6615548 11.526937 1.146461 -3.7531834 4.1500072 5.5038314 6.82442 3.344478 5.768584 1.6016568 0.88675857 2.8346174 1.7368836 0.16314645 2.899422 -4.694671 0.75268704 -4.7156615 4.392955 -1.9986545 -0.6476446 2.6832902 6.3802466 -6.9364157 4.0796957 -2.9034948 -0.43745017 -5.6334786 7.0210214 -4.05887 -3.1510553 8.664697 -4.7471523 4.037875 -14.129144 4.1050105 -7.4301877 0.47960672 -4.2432303 6.4472055 3.3760233 2.4190543 -0.413423 -3.793975 3.4401095 -3.1906443 6.047674 -3.3239512 -7.216436 -7.780281 -3.8807824 -2.093654 1.5898795 -3.8152573 2.158115 5.6798515 -3.1363063 -0.6186022 -4.597899 8.726893 7.8430567 1.8975399 0.014415324 3.3297064 2.438187 -5.686663 9.028299 -1.5167283 -8.361844 -4.581257 4.833066 -6.3243814 -3.3381422 -3.7067332 1.938281 3.7639883 8.510895 -3.2212098 8.163459 -2.9117525 -3.1593783 -3.125663 -0.5118739 1.9166057 0.7528084 11.805615 -1.510077 1.9738723 5.988617 -3.6358895 -7.7294493 6.301187 -2.790201 2.5517871 8.465103 5.3967414 0.18498465 -1.7062513 8.20137 7.20514 6.282313 1.9195226 5.256206 -2.698912 1.0258427 -3.4309607 0.3898464 2.2649815 3.7841094 3.189244	14(R),15(S)-DiHETE is a DiHETE that is (5Z,8Z,10E,12E)-icosatetraenoic acid carrying two hydroxy substituents at positions 14 and 15 (the 14R,15S-stereoisomer). It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 14(R),15(S)-DiHETE(1-).
119058217	-0.8952974 4.766932 0.3586261 -3.4335914 -2.2752154 -11.401528 -6.3878145 0.6420651 -2.3486185 3.8002212 12.085558 -9.158245 2.5280485 9.781827 6.3663235 -1.5169735 4.234966 0.43344533 -11.490676 7.6653113 -4.7182817 -5.7077003 -0.34127343 -8.984616 -2.722433 1.660742 2.2869463 12.872906 -2.6804388 -3.4469836 1.0752769 -4.6293926 4.6933594 6.5189795 4.128229 3.6397731 2.3597646 3.5380871 1.5853863 1.0790851 -3.0186396 3.2802572 -0.0045691803 -6.914888 4.025676 -5.9138994 6.8474894 -6.9868765 0.8812766 3.945503 9.325851 -2.3131135 4.164531 4.7993875 1.8344277 2.3419285 -5.849396 -2.2114134 -3.5158982 -1.6190956 -2.8677685 -0.87476325 -5.215806 4.700041 0.17615244 -2.4439304 3.2041523 1.9894395 2.968062 0.25591302 4.071733 1.2217184 -3.3585117 -0.019706104 -3.8584359 -5.3039412 -11.709714 10.734508 8.398735 8.011533 -0.10267395 -6.6612725 -1.1792314 -0.3775584 2.402402 -3.314451 -6.1563764 -3.0178068 9.925692 -2.4995708 -2.2496498 -4.6751466 0.42359662 1.5572847 0.00030219555 1.3075958 3.744674 -0.008694328 -4.282476 -1.2408701 2.7586887 -9.696868 -7.9268966 -2.4262776 2.4828963 3.2668283 -0.9540685 -9.700148 3.9679387 1.3917994 -3.8225415 -1.8888592 -5.5560775 -2.9037492 9.852055 -3.7588296 1.4771086 0.30554372 3.3119507 5.7933345 7.550481 -2.2522264 -2.7518525 -2.7405012 9.101075 -11.738912 8.998731 6.727119 -5.5148854 2.8933687 2.4936814 -0.08601414 -10.833669 2.0321064 10.525464 7.0142407 0.17265683 -3.8986654 6.298667 8.50376 -2.7577708 -0.8828237 -1.345455 4.8851604 10.746398 -10.964677 -2.042238 2.1273892 -4.880915 1.8438897 5.911436 -1.9390525 -13.883464 1.860922 -0.62795824 3.345904 6.838064 0.08927382 2.892526 -8.244112 -8.49675 1.8936856 -0.42676133 -3.9583118 9.174711 -4.7443366 10.784606 8.4500265 -6.348205 -3.8385458 -0.022844031 4.0079694 6.0239477 -0.51030576 2.157576 -2.5795496 4.2585273 4.4896793 -2.979544 1.0429218 5.5994086 -1.0051475 -10.36501 -4.6287246 2.9847941 -4.2245984 -7.875705 1.7076325 0.22114238 2.5077307 4.589213 0.12539347 2.9230258 1.3232694 -6.0133224 1.0926229 7.1056433 -3.7374163 0.7770153 -0.35547602 1.9653754 -5.503562 3.6543036 6.4969134 -0.17163293 -1.261811 -0.45783257 -1.8933947 6.2434998 3.6965125 -3.4461384 4.5034437 1.4895602 -4.1719766 5.789806 0.8098284 -1.7783775 0.8744868 0.6308833 -1.9389162 5.608607 -7.1275864 -8.629433 1.2252265 -7.26051 -2.7385511 5.7588606 -1.1824565 -0.4769943 -2.9430614 5.0351605 11.399987 1.1164354 -3.1530504 -2.03057 -0.64044714 -1.9607793 -0.9470693 -1.9274871 -2.7936382 1.0647335 -5.8460608 -4.9546824 -0.95684445 2.134284 -1.4850913 2.0541868 1.3285546 -3.838427 0.63223946 2.8059845 7.828352 2.902719 1.7299216 -3.3871424 -0.1540885 4.2722344 -7.4280405 0.48302993 -5.6222343 -0.98071384 -7.002888 -4.53674 1.9056756 -8.591709 1.675778 -0.7880685 1.541481 1.876269 3.508427 1.7077328 -4.4922876 4.0323057 10.886496 8.108174 -2.424566 6.471776 6.0624666 1.5009677 -0.21135113 -12.617118 -4.249281 -7.3978524 6.3133674 7.08287 -5.0799847 3.8866699 -1.6146237 7.088188 1.1626829 3.2648923 1.589827 8.091185 -2.5253854 2.1590097 -6.1093264 0.26124772 -3.384177 4.1815567 7.1290183	(+)-DCA-CC(2-) is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (+)-DCA-CC; major species at pH 7.3. It is a conjugate base of a (+)-DCA-CC. It is an enantiomer of a (-)-DCA-CC(2-).
86289653	6.689553 11.6857195 5.9912877 -13.0939865 4.4504185 -10.647539 -6.0578837 12.044477 -7.9866323 8.013612 14.207083 -13.239502 3.4931056 -5.7303133 -2.8471706 -9.047134 -1.3805381 12.146361 -18.105669 -0.55504936 -11.108024 -6.393114 -1.173064 -22.632734 -7.021666 13.047091 0.20770973 17.411592 -12.370157 -11.216613 1.0813671 -10.464082 -3.8456817 10.659595 15.829306 10.234074 -7.625687 26.278027 -3.351884 11.327726 -5.4800177 -16.476597 -2.8012097 -7.913704 -19.589643 0.75525373 -2.1585293 6.3644333 -2.8807924 10.782506 17.32296 5.910928 12.5825205 10.309149 10.587233 -15.172451 2.3236337 -3.6961012 -2.355003 -6.599604 -2.3087573 -19.49408 2.4922652 23.332052 10.252169 2.180784 0.54847234 -4.5371957 10.832016 -3.6830564 -0.09587801 -0.9149737 -10.892683 10.970998 -4.760248 2.3919978 -6.17564 12.339628 3.4391801 4.821026 -12.378314 -4.0046287 0.43043965 11.719939 2.9097824 -0.57311624 9.119059 8.761859 23.578876 -11.241655 4.5498147 11.720494 11.633695 -2.9661145 -2.7411015 -2.17116 6.9835362 -1.9378624 12.203116 12.1224165 11.407676 9.968694 -9.91575 -2.24566 -18.22329 7.5979056 4.9319706 -1.8101354 7.4918704 18.815971 -9.815832 7.086971 -16.736956 -1.5993475 4.788836 2.0256457 -5.256077 4.890363 12.609579 15.602165 24.157063 5.185606 -14.108777 -1.5782005 9.314843 -31.408628 17.3165 22.379328 3.283308 15.404486 21.773699 -12.315478 -8.662298 10.010349 15.249597 -3.7230768 9.643488 6.123213 26.472557 2.3874648 -11.636467 1.1723233 -0.2039535 9.561915 22.137262 -28.96464 -6.4825377 23.6438 -17.40935 3.135436 6.9895787 2.5209951 -15.228611 2.7859886 -8.723759 8.16143 12.597861 22.040953 29.539627 -2.7999368 -21.170334 4.7702956 -12.714376 -13.908106 15.623442 -0.76149 12.507557 17.710545 -13.514022 15.165478 11.108474 18.006102 -2.4437697 0.9229237 -4.9963174 -3.083643 27.820812 9.762912 -19.246159 -23.69409 2.4766502 3.9438403 -8.893135 1.7269014 12.589163 8.142626 -3.0689335 1.7658484 10.273791 15.576539 4.5914707 27.394987 -4.239703 -1.1958162 -2.9859405 2.198142 3.6450298 12.464077 7.787373 4.1153827 -16.471851 -2.2074146 7.8463116 8.99583 4.643346 -11.555852 1.5723927 0.9621499 1.3619721 4.8895445 -9.939437 -2.8268516 8.742026 -17.488628 -1.4753317 -1.6305134 -11.356816 -3.1137385 20.449839 -5.331005 -7.0197887 11.917651 -11.199272 9.745896 -33.934956 2.8623757 -10.486266 0.2356028 -11.972157 12.387579 1.7967396 6.314881 -10.122438 -10.527301 3.3431416 1.4674319 24.719133 -1.166003 -8.983188 1.139021 0.35237685 -3.477662 6.6274548 -7.1428504 7.430304 5.0015726 3.1443622 -3.2568958 -6.68449 15.754261 11.54224 -1.8643186 -0.9484669 1.5881376 3.9914181 -4.6928883 11.160793 -17.384592 -11.3473425 -7.613646 5.400864 -10.205661 -0.013774276 -9.657344 14.081529 -1.3437198 0.5899249 -10.28986 14.62735 -7.057029 -10.044742 -4.841377 5.4927926 2.1472511 5.3218074 22.874651 -6.791412 -12.160831 13.145919 -6.0509357 -6.5309753 -3.0808797 -9.610278 -4.8547263 17.765085 7.012507 3.933241 -5.959004 12.068228 9.265203 16.796844 4.9845333 11.972457 -2.7519262 9.721443 -13.103429 6.7439876 0.17904356 7.5499406 10.747035	1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 34:1 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine.
122706041	11.03324 12.007938 2.6880798 -20.130186 -14.031274 -15.284943 -15.154935 4.2967014 -18.370768 23.68789 27.885279 -14.734717 18.435528 8.826693 10.256467 -15.729754 16.188334 -1.6757215 -27.177845 0.49864018 -1.8221247 -15.067329 -11.26187 -20.993198 -18.520695 -0.05513026 19.09566 38.502514 -9.024237 -16.81554 -5.907571 -0.1601618 -5.1615434 3.980342 28.91989 12.584488 3.34453 4.593245 6.354056 6.1515293 12.090989 -5.422922 1.5835679 -8.709491 -5.8088984 9.404458 -3.4918904 -0.3386135 -2.649622 1.2331797 18.067268 1.6926475 6.3032665 12.122023 7.188628 -2.1353562 -8.121045 3.4137592 3.8346403 -11.87675 10.035122 -8.805476 -0.40808594 20.441927 -6.5857058 11.263867 8.462483 -2.6642864 16.514004 -11.583697 18.062513 6.4460783 -26.890789 -0.013243511 -9.863596 -1.4185381 -22.741196 12.88752 9.182143 4.837643 -14.8609295 1.9917965 -2.8431242 19.70528 6.3306427 -4.3617396 -5.045129 -8.924725 17.35843 -1.4483104 1.8047438 5.0840154 15.649165 6.5219817 -3.4178338 1.8183187 4.2946563 -2.4692287 -3.8775606 -0.29408684 14.505264 -5.3225474 -15.297951 -9.010482 -8.717364 10.366907 -8.163142 1.25708 10.828409 9.275934 -4.61673 1.8001173 -26.354794 -11.354791 -2.1833515 -10.894839 -13.097587 15.776324 12.928089 24.777851 18.423794 -1.6069838 20.769337 5.453864 8.688408 -29.067104 17.202295 18.337822 -6.141578 14.077888 9.148681 -4.1371455 -24.081625 13.475292 16.346289 -8.059617 -4.40895 -0.63724005 38.135754 15.032314 -9.502707 -0.48939982 3.0545514 17.126703 16.200296 -48.98514 -8.947351 9.333892 -17.818562 -2.527146 -15.178259 -1.3532984 -26.033175 15.695039 16.665833 -11.008569 -0.24372292 23.628666 28.200874 -9.458378 -22.613665 16.482803 4.3295975 -19.746176 7.313971 2.6121173 4.852089 24.34694 -12.910641 3.1301408 -1.9979613 28.190634 -4.7202716 11.44947 -12.4452095 -1.6504 26.02432 16.88904 -7.6748137 -11.151773 7.3968296 -1.7766464 -20.206026 -4.081951 10.03738 3.3403296 -21.153921 2.2670772 -0.25374097 3.732306 8.911089 23.99756 11.039919 -10.408897 10.840978 12.188029 24.454794 -4.449623 12.360799 11.189847 5.7920504 3.941658 5.0030212 7.144004 -4.918804 -9.836299 8.568615 -13.020577 13.783558 -4.37306 -5.1647973 10.086846 8.731113 -13.533343 11.33203 -5.3669167 5.146009 -8.606084 14.176261 -0.007857554 1.2316853 23.072676 -14.701735 6.9175854 -22.7963 16.161345 -9.557991 7.4612484 -1.4285659 15.062255 2.1028996 7.6289454 -1.3298686 -13.68084 7.268056 -5.9456816 -1.2315853 -15.273797 -13.56819 -22.477257 -5.900834 6.1520596 1.593421 -13.495601 -2.6856496 13.590293 -10.238061 0.96601564 -10.561169 15.134016 7.0697203 6.1656313 1.6665967 4.1750407 2.767313 -9.907745 12.700002 -3.8794835 -7.595714 -6.650867 -0.9953056 -18.366316 -9.298507 -5.988936 -4.83554 17.802048 19.436045 6.7122383 12.413086 -8.039641 -13.788116 -6.8453107 4.430784 7.6515017 -4.4138727 11.734323 -2.6404383 12.12363 8.75992 -2.1501172 -27.757467 26.190744 -12.834633 0.14796376 7.685462 0.8107723 -4.155338 0.5891663 17.02722 16.482136 16.179276 9.3117695 5.4630566 3.704893 -6.8387 -11.497498 -0.04624085 9.854385 10.72438 7.4970818	Flavuxanthin is a C50 carotenoid that is an intermediate in the biosyntheses of decaprenoxanthin by Corynebacterium glutamicum and gamma-cyclic sarcinaxanthin by Micrococcus luteus. It has a role as a bacterial metabolite. It is a C50 carotenoid, a primary allylic alcohol and a diol.
86289822	0.7664369 4.2711024 0.3368551 -5.746788 0.02404666 -9.846136 -0.71808875 4.1110544 0.09066346 3.0775695 2.0748363 -8.464135 -3.9196963 2.3241253 -0.18106574 -0.96824896 0.83109415 -0.42025164 -15.377684 4.855857 -7.8449025 -9.633124 -3.2080183 -10.235629 -5.3879137 4.968836 1.2157284 10.053576 -2.83919 -5.493206 2.1158566 -3.8815277 -0.7208102 7.706968 11.379874 4.752329 -5.1337953 11.7354555 -3.6378942 4.538914 -6.3650966 -3.1411169 -0.60903203 -1.306246 -7.9277864 -1.2771543 -1.2161926 3.2592053 0.5413294 11.530955 6.5055 0.3533304 6.494509 2.4649322 7.321952 -3.590907 1.4394647 3.556841 -0.5991333 -2.7735465 -0.23654151 -9.890916 3.1467698 11.955585 0.41306254 -0.3985742 2.4637086 1.7416043 2.1043048 -4.5117283 -0.033437014 2.798364 -8.198144 6.05843 -1.7018775 -1.8918861 -6.5605264 8.266069 1.7500398 4.4191575 -10.278683 -3.4058664 -0.74454755 5.941548 4.243298 -4.913338 4.554633 2.4916031 11.70362 -4.4413166 -0.41155002 2.89591 2.785401 0.3269793 -0.76127726 -0.009806216 1.1456617 -0.33423674 2.6252673 1.9716337 6.652783 1.4548357 -7.181062 -3.186224 -0.8283408 4.633336 -3.2906842 1.311132 0.16615692 7.9870663 -6.7579727 2.3737755 -4.2634907 -0.8599572 5.6767073 -5.055626 -1.3394995 5.4633574 6.681673 7.8268743 8.69598 3.8948483 -8.349292 -1.636231 2.7011483 -14.8713045 10.789524 10.214958 -6.826068 4.0858417 7.870034 -2.7552478 -9.143753 7.609573 10.763102 -1.4044601 3.366071 2.4275024 14.435027 3.6097064 -7.6876597 -0.14752363 -0.55008125 5.319475 13.089114 -11.792386 -5.9950557 11.848444 -9.206691 1.9704065 4.426989 0.7926731 -9.3369 3.675824 -2.9104755 3.6881695 10.784134 10.049678 14.190156 -2.9765992 -12.831029 1.3488582 -6.109842 -5.6732917 3.4025443 -1.0955721 13.70005 9.026694 -6.319935 3.6596603 3.9828792 9.961151 1.4373672 0.5078219 -2.816466 -1.4002662 13.342001 8.266074 -9.486785 -9.901483 -0.5874561 0.30872262 -7.601727 1.9308977 6.0563474 2.7019866 -2.3007123 -1.839636 5.026697 6.8145957 5.6646814 11.154373 -0.93248993 -0.7137829 0.07229952 3.2892585 2.0562558 4.857112 4.643707 2.0234184 -4.059881 0.69023854 4.62539 7.410456 3.5210905 -4.7327843 0.2663902 -0.81816846 0.88601744 3.1960123 0.5692534 -1.7256949 -1.6554968 -6.5278635 -1.716897 2.1642146 -4.379498 -1.7098413 5.9315076 -4.3921328 -3.0018094 3.2311943 -3.123437 6.3812733 -13.693973 -1.5341153 -7.503728 3.1837275 -3.6603608 6.3569345 1.6501296 2.3971457 -3.044423 -2.5732088 0.8450747 -0.036660798 11.120252 0.60531795 -7.001489 -2.7617188 -2.6305344 -1.4773184 1.1383855 -1.2547106 6.6470175 2.5682955 0.2989496 -3.1417696 -4.762946 0.8067763 7.064312 1.1028707 -3.1643767 4.1602626 1.7012824 0.5972264 5.9820704 -8.727084 -5.022816 0.9512068 -2.202843 -5.0452256 -0.05151629 -2.1596193 3.9624364 0.35439235 3.6366897 -4.1602974 7.8002834 -2.582937 -2.7151868 -2.7698555 0.73797965 0.80104 7.5362267 9.661557 -2.7526727 -5.6715374 3.7881432 -1.9035909 -4.7736497 -2.0137386 0.67301023 -0.08230202 7.292168 -1.9785193 -2.702188 -2.0180066 8.106005 2.7959335 5.700416 -2.0906837 10.967736 -4.0825076 0.31328815 -13.594704 1.8147825 -1.529542 4.701183 5.537601	Bhas#26 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#26 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#26 and a (3R,14R)-3,14-dihydroxypentadecanoic acid. It is a conjugate acid of a bhas#26(1-).
135430861	0.82286704 8.73428 -3.612063 -4.302039 -1.7777702 -10.287957 -7.4201956 6.7859836 -1.8331097 2.2955163 6.7881145 -10.207487 -0.5336138 7.2342987 -2.6270921 -3.243394 3.2165132 2.8656914 -10.808804 6.179461 -10.774853 -4.0425587 -7.270092 -10.024311 -3.576019 0.14166638 2.0058358 7.7156305 -3.3762395 -7.1247587 -1.204089 -5.1737432 4.866084 9.66949 5.4364357 5.015731 2.3821902 3.413849 -0.35495606 3.397469 -1.6348896 0.42378378 0.3668883 -1.9833723 -6.583685 0.06863943 4.8384414 -1.036454 -1.6869228 2.2459567 9.541908 -0.9765775 3.2298727 6.157439 0.40828586 -3.213136 1.4234059 -5.504469 -7.37049 -0.9270949 1.7042367 0.068744674 1.568606 4.2441645 -4.604136 2.1226227 1.8667421 5.460801 0.4632287 0.7722317 2.5198486 3.5600028 -7.2363033 -3.2190082 -4.718703 -2.2614355 -5.7863703 5.9923744 8.799793 8.888698 -3.8664966 -11.323278 0.7886422 7.337861 0.0694063 -4.3768435 2.7048562 4.7399344 7.98668 -4.9792523 -2.91178 -2.377302 -1.506862 3.3374736 -5.7596416 5.909298 -0.17885628 -5.3111725 -6.3886485 1.8284466 -0.21808499 -3.8817651 -10.551148 -3.8808258 5.441933 -1.6234621 1.5753238 -3.313243 -2.7229817 8.453327 -4.9639626 -4.6316338 -5.476133 -1.8752729 12.727893 -6.3303556 4.9765644 1.9815993 6.4848433 8.512884 4.9211426 -3.881277 -11.554413 -3.8396242 8.584053 -6.1360207 14.357879 8.94168 0.60554415 6.4032097 8.993394 -0.34988183 -14.339788 7.3066754 13.227115 1.352826 2.5363522 -2.7794762 10.123302 7.208216 0.727813 -5.822455 3.6332998 11.051752 11.266181 -3.5369208 -3.811987 10.547833 -6.7667704 0.980263 6.5625973 0.13064928 -14.96784 -1.5889552 -1.5565468 -3.1461842 11.580462 2.4381335 4.073757 -6.9605246 -7.578525 -1.1081585 -12.529458 -5.8321958 3.6293557 -13.234951 14.601464 6.5267305 -6.6864176 -3.0168517 -3.3926623 -2.2891738 8.51694 -3.2707024 4.6461453 -3.8078997 6.2199244 6.4916134 -2.3649426 -1.1202092 8.350032 -1.6796759 -3.9068882 0.43808758 8.552892 -3.9026973 -5.0497704 4.491909 3.030714 2.4381785 14.982813 3.8481355 -0.47331083 -3.8424428 -10.49643 2.3705912 3.046947 -0.66272044 -0.44980818 -1.8967837 -0.3326129 -9.078773 3.6464074 6.885256 2.0818436 3.887707 6.055258 -3.0052218 7.6198535 5.8305235 0.9277008 6.225081 3.2626753 4.7768188 9.349604 3.8409164 -1.9385495 -0.95787346 -4.1864376 -0.8249705 4.7016315 -12.847983 -9.562395 -2.8182569 -13.336512 -3.041298 4.013925 -7.076615 -2.7399604 -1.514244 -3.5746338 6.1702714 -2.6905816 -2.361297 1.1926811 1.8593565 4.515636 0.7347678 3.9461145 0.9476613 6.024144 -10.341075 -7.8324327 -1.3068112 -0.39747477 -5.649268 5.3533096 3.5220337 -5.289834 3.4106755 11.906459 6.8184958 4.713529 4.6202626 -7.262433 3.1836116 7.899348 -10.096183 1.894538 -7.1289983 -0.87644184 -5.308546 -6.6776547 3.3781154 -8.589637 0.640893 -1.6277448 1.9863985 6.340188 2.3532193 0.6239609 1.3464352 3.76915 8.89596 12.488908 -5.7102714 5.0561385 0.48781472 -5.9014444 -3.3200986 -9.549577 -5.80737 -5.015373 3.725898 5.940309 -4.819422 -0.5263015 -1.115691 4.263282 -4.138245 7.174294 -1.5524019 11.98146 -6.4987617 -0.831861 -8.740552 1.0328391 -0.24345776 3.3596516 4.1775994	5,10-methylenetetrahydrofolate polyglutamate macromolecule is an ionic macromolecule consisting of (6R)-5,10-methylenetetrahydrofolate(2-) with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methylenetetrahydrofolate(2-).
439208	-0.2684332 0.6714053 -0.28865653 0.3004212 0.014568076 -2.4788363 0.07342979 0.9382491 0.29869175 1.3442736 2.7647638 -1.6785879 -0.5605642 0.6444245 1.7708719 -1.9260116 -0.6906983 -0.7925298 -3.0124867 2.1684847 -2.7433019 -0.69015783 -1.3158721 -0.8883537 -0.40876654 -0.44846025 -0.040195063 0.35345352 -1.8307511 -0.6727719 -1.4270388 -0.19608411 -0.40534118 2.221902 0.71212816 0.6857483 -0.53311974 1.3539586 -0.120032996 -0.9779271 -0.6731483 -0.35538307 0.85791546 1.3153515 -1.4085871 0.5411556 1.8583647 -1.0106581 -2.0522711 1.2838246 1.3591753 0.37077844 1.7433186 1.3894495 -0.21915102 1.4693071 -1.8024344 0.39491284 -0.81549746 -0.6306233 1.2253671 -0.015090893 0.1741568 -0.021950021 -1.5707777 0.5018187 0.30335477 0.39589778 0.3555773 -0.024029344 0.5225459 -0.7641515 -0.6910497 -0.36015028 -0.9340733 -1.1286813 -1.9207952 1.3362176 1.8968701 1.8852354 1.095567 -1.284631 -0.9599478 1.0871044 -0.36767554 -0.7021412 -1.0778162 0.90353024 1.2004203 0.2452219 0.29574552 -0.1663551 -1.9550039 0.46498108 -0.10487555 0.24318966 2.9873857 -1.3575646 -0.22476305 0.81523144 -1.436904 0.6746982 -1.572681 0.9626186 0.35856792 -0.039683186 -0.4410558 -0.8719809 0.5849983 0.80421776 -3.7092295 0.33533525 0.8003215 -1.0186524 0.36148226 0.7040402 0.24730773 0.10259023 -0.90237653 2.521839 1.8191549 -0.26080814 -1.9417349 -1.9017419 0.9469259 -0.35988796 1.9089504 -0.51924837 0.42976236 1.3247873 0.7279321 -1.2216713 -0.3944342 1.3082323 0.44804892 -0.7987685 2.540619 -1.3484787 0.8819967 0.7218514 -1.2346755 0.6489577 0.7693556 -0.3927654 2.6937356 0.72423047 -1.7011555 1.7672201 0.47449827 -0.072995536 1.4791355 -1.2086993 0.55756617 -1.4649994 -0.15073788 0.33293667 0.84059846 -0.49802038 0.5521953 0.047296733 -0.16738987 -0.3773826 -1.9916264 2.1243165 0.6370049 -1.2772543 2.1287563 0.1743468 -1.7545102 -0.32051462 1.7405515 0.60798365 1.1723319 -0.10489892 0.022694565 0.79474545 2.234011 2.1007063 0.44522476 0.068023786 -0.59497285 2.1827574 -0.7113339 0.39739057 0.16019416 0.82684404 0.08034551 0.3572669 0.8219115 0.07323137 1.778386 2.012773 0.6647631 1.0507009 -0.87442863 -0.7228217 2.1973403 0.40387186 -0.15277174 -0.2682508 -0.51899374 -2.5525386 2.8515146 2.0662334 0.7060683 0.37830386 -0.37655842 0.31774223 0.91950977 2.112289 -1.5370014 0.70784104 -0.117145486 0.5400555 1.3688643 0.18402454 0.093205765 0.08044112 -1.0939281 -0.14400432 -0.6516219 -1.2499675 -1.0786868 0.8873012 -0.6280831 -1.6643009 0.5501406 0.6475269 0.96143377 0.09360036 0.6521822 2.203696 -0.121079616 1.4931943 -0.2973855 -0.17371538 0.5211761 0.077167 -1.1195874 -0.5732235 1.1177956 -1.7557781 -0.5920064 0.061346877 -0.6746939 0.59485334 2.0182753 -1.0011297 -1.0203736 -0.24203806 -0.114980444 1.0386202 1.7017591 0.52662534 -0.8449708 -0.05216369 0.1758925 -1.5924624 -0.0071919635 -0.34636688 0.57607746 -0.45395768 0.47578558 0.8046491 -0.4135183 -1.4559987 0.32766208 1.0438017 0.7662771 1.5434158 0.40909478 -0.5977213 0.75021917 2.4621823 2.355397 -0.41523176 1.7887098 -0.57481414 1.5235273 -1.2014115 -0.5422714 -1.5077813 -1.7316856 1.2815734 3.552705 -2.1112087 1.4323704 -0.31494546 1.7867701 1.0089426 2.626588 -1.6566763 1.9428948 -1.1037275 0.107939005 -1.0015589 -0.62895846 0.53004736 2.5707815 0.05757112	Hydroxidodioxidosulfidosulfate(1-) is a thiosulfate(1-). It has a role as a human metabolite. It is a conjugate base of a sulfurothioic S-acid. It is a tautomer of a trioxidosulfanidosulfate(1-).
70698079	-3.2048264 9.468528 -0.6913729 -3.3826041 -1.812323 -20.793652 -2.3995526 1.6651278 10.521033 2.6207585 5.521768 -10.295322 -6.179957 17.349707 9.144574 -3.0900655 10.15263 -4.2125654 -29.555918 11.172882 -5.8602552 -17.38982 -6.156201 -8.481832 -6.2584987 -0.050593235 0.14307393 13.693572 -1.1393342 -8.164035 1.2715573 -1.3181871 4.7967463 10.324221 15.174437 4.2569947 -4.486324 9.683002 2.6094933 -2.3817022 -7.7844286 4.792739 -1.8910755 -9.13344 -0.09646365 -3.916709 5.953327 1.2458314 2.8531132 20.787855 11.442804 -3.5513568 9.740225 5.8011518 10.035613 2.6311138 -8.8461 1.6496718 -5.3629317 -1.5565804 -0.99916863 -5.6955013 -3.2743273 5.7811184 -7.977979 0.027939688 4.890081 6.9506354 -3.1786783 0.0004092753 3.806396 3.7531588 -8.788734 3.3569705 -1.6530423 -9.924325 -20.847315 18.494013 9.368433 12.318979 -7.615746 -9.234678 -3.0284567 4.464799 4.0824766 -2.7279608 5.72665 -2.814378 14.382524 -7.8590946 -3.8368611 -5.5414658 -2.2813554 2.309772 -0.9675429 -2.043274 9.257886 3.369231 -3.0854673 -2.8838573 5.930028 -9.630559 -17.515224 -2.2365642 13.103342 4.448871 -1.6351854 -4.8922257 2.15398 2.6158972 -9.08369 2.0420003 0.48216847 -2.9347377 17.863985 -9.924461 -1.2774045 2.6263554 10.846268 12.029262 11.106929 2.3312802 -12.749547 -5.5670485 12.334893 -22.130768 19.357397 9.549101 -12.368457 8.4001665 3.3653855 2.8211615 -17.878872 11.615872 26.79951 9.643079 2.9789863 -5.293382 14.737934 20.366049 -10.841196 -2.771893 -2.9159307 6.6439238 24.256342 -11.833639 -9.201702 12.015545 -15.554816 2.3894181 15.135629 -0.28137237 -22.550667 5.928379 -1.9044498 5.4145913 19.491158 8.324149 13.097724 -11.829937 -15.881262 3.2020524 -8.985808 -2.6808512 10.359684 -5.1116624 30.490139 11.346726 -11.135428 -4.6960917 6.0210886 10.6637745 10.532242 -2.7816036 -2.0213737 -1.9875331 12.484145 11.030142 -4.9512897 2.3276877 -4.1583734 -0.07007077 -15.936129 -3.9797227 2.4228415 -5.9307566 -5.9323387 0.07810532 1.7767717 -0.36624244 8.736161 5.530602 4.054706 4.887751 -4.9517817 1.6831976 5.5513325 -3.1535497 0.50798255 1.1913488 1.9496458 -9.376857 6.746398 14.139565 3.7721736 1.3774633 -3.3082829 -2.532659 5.4608507 7.3847365 1.1244756 5.4448247 -5.092424 -2.495671 -0.18464206 6.6069074 -0.5167355 4.2819343 3.7357364 -6.706376 -0.6983672 -8.260595 -4.9343715 5.837505 -8.856073 -8.652042 -0.16697739 -1.1151533 6.6094728 -2.6236546 4.981393 11.684547 5.647984 -2.6560426 -4.494913 1.1224282 6.900948 -0.6158397 -8.700783 -7.630163 -3.691954 -7.2975936 -6.519256 -1.0081975 7.188556 -2.2577996 5.8189483 -5.6593785 -4.375087 -2.6683474 4.875289 7.891602 -2.0686946 3.5294023 2.5346394 5.4799995 2.6460123 -15.058575 -2.5488873 -2.2217262 -5.962644 -10.232253 -4.0367627 2.5679471 -4.945338 -1.9730624 5.6496553 5.1737094 7.0291276 2.097047 3.47456 -2.2728956 1.5482075 11.786219 19.576519 7.064583 2.6652105 -1.2757258 6.81094 2.1932108 -10.183386 -9.918497 -4.1755548 7.671303 12.625311 -11.742068 -1.9982331 -4.3779535 16.532608 3.859267 3.1220858 -2.6379917 20.249763 -4.2511144 4.5985613 -17.397804 1.7514526 -4.6615334 6.6324697 8.011653	1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(3'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (3'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone, a disaccharide derivative and an acetate ester. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.
65065	-1.5097488 1.9984218 -0.775564 -3.0717242 -1.3455243 -5.093441 1.0028223 1.418457 -0.7983366 0.604793 1.1338254 -3.067013 -0.19352503 -1.4537446 -0.32313302 -1.6571584 0.6428722 -1.1661104 -4.2836103 2.597399 -2.324698 -4.0725136 -1.0971397 -3.3321729 -1.2368624 -0.39582533 2.3311787 2.0366285 -1.3443068 -3.96182 -0.22906585 -1.8993344 0.9577385 3.5194058 1.3332226 3.3843153 -0.6376968 2.8698463 1.3829691 4.3006577 -1.5243942 2.098717 -0.4978266 -0.38083908 -4.157045 0.30818456 0.005854413 1.7390426 -1.171009 3.8682022 2.8268213 1.2400358 0.8505108 2.9696324 3.2022474 0.18777268 1.0211724 1.4165913 0.31577817 -1.3872669 1.1425728 -2.1857216 3.101054 2.4178064 -4.2913384 2.7077034 3.118924 1.2590661 0.9891046 0.5367897 1.7298092 2.4687564 -3.9763985 0.13945645 -1.9480007 -1.2617092 -3.4160535 -0.05261843 0.57906425 2.2321374 -4.2039547 -3.181053 -1.7118498 3.0729198 2.919945 -3.1719058 -1.2718382 2.0010448 2.2106662 0.5063369 -0.69990015 0.5417866 -0.166513 3.6887755 -0.5281742 0.7514069 1.2819053 -1.3341342 -2.0743444 -0.76685196 1.5455174 -0.22249353 -2.885643 -2.9935665 -0.8007905 -1.3336056 -3.219163 0.1276008 -0.5903133 2.653743 -2.5372977 -1.2827353 -2.9707425 0.15987913 0.27838206 -1.8623172 1.268908 3.5879567 0.9012019 3.094783 0.53129125 0.36890984 -1.6760073 -1.619345 1.4060109 -2.4061422 5.292936 5.05377 -1.9008873 1.19204 3.084211 1.8356562 -4.3276157 3.6592925 3.3791854 -0.4607947 -1.2254757 -0.22958088 8.497424 0.98258746 -1.0225992 -1.1418093 -0.16673543 3.3879595 5.30582 -6.037173 -1.6268961 2.7335615 -2.2803998 0.42308837 0.4587472 -0.77547115 -3.7942283 1.5494316 0.63006353 0.32767686 4.7619114 2.0951598 4.635706 -1.2256335 -6.09318 0.4242248 -1.4949509 -2.5971642 0.17058451 -3.5574336 6.108811 2.5629892 -3.428466 0.6496844 0.41231894 2.901918 2.6429858 1.4097285 -0.5165834 -0.87423444 6.880191 5.581195 -3.7580357 -4.5189734 2.2089643 -2.1286387 -3.7815495 2.3716884 2.4122527 1.8163058 -2.8080559 0.6394917 1.9431956 2.0797877 4.629113 3.314899 2.2824683 -1.8523839 -0.81774193 0.7966082 2.8474658 1.5159073 1.4534094 -1.0362797 -3.7225401 -0.79159534 0.533161 3.3779452 -1.3440621 -0.91866267 2.9761105 1.1834528 2.2795293 2.5078354 0.86977816 0.4443599 0.40103593 -1.1344466 2.9230697 0.83615 -3.8210475 -1.5190506 3.0056117 0.529886 -0.42886066 3.3442156 -3.3383 3.0293663 -4.0565796 0.7204094 -1.5368562 3.4155464 -2.9353752 2.3251576 0.43143272 1.1888974 -3.7417488 -1.288261 0.97792625 1.4376339 1.678313 0.0701509 -2.8205934 -0.45719996 1.4888996 1.1537476 -0.67570883 -0.4673611 1.1670637 -2.8539813 -0.1927142 -0.36557466 -2.8991604 -0.04413171 4.186251 1.593918 -1.1921145 1.8123956 -1.5267925 -0.4009635 3.7874074 -1.6315683 0.80904067 -0.4636323 0.57227415 -3.9347112 -0.40207025 -0.6454235 -0.62722975 0.80304456 1.8831846 0.8509283 2.7839885 -2.6386173 -1.1282547 0.58964753 2.5660174 3.7710862 2.819713 0.16259225 -1.761525 -0.6195862 -1.3073405 -0.41917548 -3.7759545 1.4211061 2.0372667 0.631256 2.7382383 -1.2747953 0.8783503 0.3749925 2.282294 -0.64799654 5.907592 -2.4696069 3.228033 -2.5552433 -1.3343825 -4.3824873 -0.24587196 -0.74486375 4.0321364 1.7999717	N-acetyl-L-aspartic acid is an N-acyl-L-aspartic acid in which the acyl group is specified as acetyl. It has a role as a nutraceutical, an antioxidant, a human metabolite, a mouse metabolite and a rat metabolite. It is a N-acetyl-L-amino acid and a N-acyl-L-aspartic acid. It is a conjugate acid of a N-acetyl-L-aspartate(2-).
91855568	-4.180618 7.97849 4.1529393 -0.7324113 0.3207701 -23.75618 2.4821434 -2.0682504 14.673305 5.3237987 -0.09800905 -5.7627244 -11.6807 9.961281 6.8704004 -2.5398476 7.225685 -10.844865 -29.547892 14.301499 -7.1883316 -18.569841 -12.946876 -5.440572 -11.34191 2.3659694 2.3022354 8.622986 2.0317512 -7.4654703 3.7549167 -2.2910292 3.1864853 11.27442 20.972519 -0.10482761 -6.8470254 12.589173 2.2700524 -0.31789353 -12.722563 6.0442796 -2.8907921 0.3527168 -2.8529828 -1.9258664 -1.1447684 7.448038 -0.35520968 25.599722 8.692523 -4.5983114 12.697472 1.3368473 18.823746 0.89206356 -5.3534455 12.051694 -5.481681 -2.746616 5.4218326 -8.893345 0.9958588 7.953721 -7.527179 -0.7209487 5.766325 5.794006 -0.37434193 -8.978678 0.14892526 5.085276 -13.431015 5.6608105 0.2552014 -8.439155 -21.511679 13.790604 -0.54688364 4.107414 -12.685313 -8.354719 -6.511368 3.8612673 6.9430175 -3.4371922 10.093436 1.9392781 10.473322 -3.9889376 -2.5048213 0.355826 -0.1508151 4.6841016 -2.37981 -5.1658454 10.201997 3.8325748 1.550961 -5.223594 11.946923 -2.1968257 -16.374548 -0.6114515 11.648915 5.6150866 -1.5429206 -0.13719445 1.2472776 6.5586624 -9.41408 7.405012 3.721454 -2.3006952 17.665855 -11.73824 -4.3148727 6.7776947 12.522344 8.846966 10.956095 4.4817724 -12.799539 -4.462128 8.571541 -24.431911 20.55171 8.923387 -15.760423 10.211497 0.106309384 5.244046 -15.957863 21.204298 25.262838 5.600939 6.0472817 -3.65538 18.987204 17.329035 -10.170803 -0.47020757 3.2956955 4.5402703 25.900446 -9.144986 -9.355033 19.559784 -15.798101 2.2383134 10.059523 5.2237325 -11.964197 5.5590754 -0.23166451 6.5583797 22.242489 11.675649 24.094988 -6.0373187 -22.815329 1.6353189 -10.446088 -0.3879764 7.36274 -3.2947774 33.719833 10.463801 -14.842937 -0.26473004 10.881793 14.748951 9.376579 -1.4440162 -4.137442 0.06048079 15.268836 16.049976 -3.909787 -2.7331483 -13.098661 3.0214953 -11.80438 -0.042361595 1.1375624 -5.2939396 2.4242291 -8.697324 4.6492577 -0.8604926 7.5297976 6.1088996 3.6444285 7.9098687 2.1897693 7.9152164 2.4393597 0.397429 3.1695342 3.0955508 1.3884764 -1.5728122 6.7261167 17.025364 6.4711847 -0.6872634 -2.5428407 1.5412605 -0.12510382 9.746531 1.985459 -3.7323098 -9.257416 -5.250016 -6.8672805 10.22581 -2.1167152 1.0102221 5.406538 -7.2143574 -2.3446805 -1.6382381 -0.60309273 11.713862 -5.206324 -11.7438755 -11.370984 3.943389 5.6319003 5.754736 0.5725316 3.6111217 3.0419588 1.4047136 -2.9680269 1.8746313 12.314947 -1.3936371 -17.151714 -7.7279015 -4.2315545 -0.8134012 -0.86541325 -2.9251063 9.854275 2.9231002 2.5727477 -8.452247 -3.129138 -3.9768717 3.9458437 3.7602482 -7.5410585 7.4048133 7.7635684 10.243444 -0.04497257 -17.418806 -7.278837 5.565144 -9.63753 -7.0149813 1.7995241 -1.6202468 2.4618032 -4.5228653 7.5140967 6.870819 11.998919 -2.280975 1.569122 -0.81722724 1.6731805 1.002208 18.286455 15.302063 -1.9244084 -7.8616676 8.906402 8.201209 -0.9173892 -3.3631086 2.2014146 2.0076218 11.707872 -10.942535 -6.7416353 -4.913116 14.497059 3.704429 5.6945014 -7.6944146 21.453875 -2.9573052 4.4931293 -18.581587 -3.8238392 -4.821379 9.197251 5.132751	Alpha-L-Fucp-(1->3)-beta-D-Galp2Me-(1->4)-beta-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides.
21889155	2.7669644 3.0124218 1.7704794 -5.4176955 -0.039414916 -3.1583023 -2.5981345 3.896753 -4.8070426 3.8512285 5.007001 -5.1989775 1.9951352 -1.8903399 -1.3465554 -4.105222 0.31858456 4.155964 -6.293658 -0.49528697 -3.5432673 -2.6330845 -0.2296728 -9.32146 -1.9594035 5.567654 1.1362319 7.169654 -4.015521 -4.9520683 -0.558714 -4.7841115 -0.6364919 4.6647563 6.1902704 4.33058 -2.5895202 9.63003 -1.3308243 6.319207 -1.0628171 -7.0436997 0.02282508 -1.4227977 -7.1424417 1.533031 -1.4419429 1.7289772 -1.2589481 3.4901607 5.6471496 2.8368304 5.3298035 5.1397843 2.795854 -4.9840536 1.05424 -1.5768503 0.34331313 -2.4405332 -0.39066058 -7.2819114 -0.28711015 8.80871 4.2119956 0.5831412 0.08170003 -1.4590694 3.515369 -3.4365196 1.2441723 -1.1107526 -3.9783728 2.544684 -2.2302458 0.6205733 -0.9920462 4.097944 1.5304993 0.6813886 -4.225338 -1.6711836 0.4871409 5.4939904 1.2234528 -0.18916056 0.8190662 2.3174474 7.3002024 -4.5883093 1.4901978 5.1973934 4.6329184 -1.1790279 -0.6285745 -0.6443065 0.93549 0.14541942 3.503087 4.3297048 3.581302 2.3613982 -3.9383504 -0.9026178 -6.9446774 4.306321 0.99254674 -0.010822624 3.3721416 6.0329385 -3.601367 3.6461747 -7.1358204 -1.7968757 0.19507031 0.069576606 -1.225903 2.7946823 4.6500297 7.0002766 9.644476 1.4641421 -2.2999704 -0.46341163 3.1066847 -11.494604 4.995581 8.283116 -0.06219974 5.2223 8.487968 -5.972644 -3.1073084 2.294931 4.906343 -1.9588308 3.460681 1.2609134 10.270863 0.6515472 -4.264561 1.0423914 0.5867275 4.2028728 7.338024 -11.323681 -3.2733002 7.3740406 -5.865708 0.68248004 0.6279226 -0.40646985 -6.5055656 1.5808084 -2.95252 1.947473 3.563546 6.8274207 10.53355 -0.8811401 -8.809715 3.0599036 -3.2032547 -5.563637 5.879153 -0.4983261 2.811266 7.294541 -3.8771186 5.5688043 2.5639696 5.921856 -0.82890403 1.7289218 -1.2922603 -0.1435098 9.097193 3.3325703 -7.125217 -8.38717 1.8213199 1.5213382 -3.2108815 1.1655618 5.3750896 2.7396257 -2.588715 0.53010505 3.4307072 6.708858 1.9027579 9.912154 -1.8549384 -0.61247087 -0.9556289 2.0370479 2.0560758 4.843345 3.8961706 0.9751782 -4.686052 -0.073286906 2.623378 2.709853 0.7607445 -5.3771143 0.9349582 -0.23120087 1.0573772 0.4285645 -3.8535562 0.25217602 3.9571705 -7.2998395 2.1061108 -2.7047527 -4.4264464 -3.2813573 5.8184214 -2.3698332 -2.4265783 5.3114395 -4.532254 3.9944332 -13.327968 1.9310595 -3.3107653 -0.23422284 -4.937143 4.318858 0.63874805 1.1990424 -3.4807112 -3.5550914 1.4148524 0.43726715 8.501677 -1.2669101 -3.12564 -0.43254492 -0.63133466 -1.8301063 1.7588657 -1.793584 1.9170618 2.328019 1.4138799 -0.3806501 -3.4098248 6.429014 5.628198 -0.64017725 -1.3315095 1.9335006 1.5452939 -2.5124521 6.0496907 -4.7378335 -5.1741614 -4.339058 2.343439 -4.415386 -1.2585145 -2.974101 3.1606746 1.2174344 1.1756955 -4.5956597 6.1492195 -2.3533957 -4.222351 -2.4062705 2.4476361 3.0468903 -0.393427 7.9479923 -1.3779106 -1.6667327 4.3205514 -3.8010643 -4.910106 0.8714825 -2.6595109 -2.1838725 6.3480887 3.7022152 1.4508997 -1.9820204 4.9147687 4.741446 7.013865 2.4078562 4.075734 -0.51704 2.50046 -4.16116 3.6296482 0.49800345 3.0897143 3.354774	Hexadec-9-enoate is a long-chain unsaturated fatty acid anion that is the conjugate base of hexadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an unsaturated fatty acid anion and a hexadecenoate. It is a conjugate base of a hexadec-9-enoic acid.
117981	3.7323492 -0.7987673 2.5290034 -4.392264 -1.6271145 0.6059669 -0.18127571 5.180012 -6.2396007 6.5390368 6.882989 -6.270624 3.6468017 0.18622446 -0.5789577 -4.2933846 4.707447 3.5994053 -9.185402 -1.283077 -6.323411 -3.2157238 1.2280736 -14.181273 -4.635272 5.232857 1.5952344 11.952574 -6.650087 -5.232152 0.039053075 -2.1625519 0.6213441 9.641913 6.9012613 5.355846 -1.9463364 11.0053215 -2.4605858 6.443753 -1.2182856 -8.233435 1.0870105 -3.1474862 -8.170064 -0.8945724 1.8313482 0.20118718 0.15850987 6.059994 6.7342954 2.3513138 6.7116423 4.607322 4.901557 -1.8869277 2.6680198 -3.410713 0.6820489 -4.1149187 0.19744122 -11.774093 2.348427 15.609644 5.804328 -0.7591908 -0.17829788 -1.5471816 2.414394 -0.6834908 -2.3714147 -1.486432 -6.5619364 7.2938075 -0.16213381 1.598475 -1.7563703 4.894051 1.8435661 -0.61172926 -5.991999 2.619537 2.1638784 8.824469 1.9478744 -1.5780394 3.9117074 1.2282071 11.942616 -5.1080747 1.8247869 4.885275 6.0579967 0.2536088 1.1551502 1.2406003 3.145953 1.7262039 7.7427216 8.60152 4.4624915 5.736492 -0.22579396 2.095519 -8.369456 5.2069006 0.36381304 4.587115 3.450931 12.007679 -6.0794263 3.2487195 -9.681064 -4.8308506 -3.6476579 -0.0047759414 -1.3532126 2.7725067 5.8917 9.100891 7.6731772 3.4176428 -2.9195378 -0.8850489 0.62150407 -13.091119 7.28483 8.624109 1.9382093 9.51724 11.269657 -8.695629 -5.1360216 4.667145 3.8914728 -1.353131 3.1159873 5.880094 11.110381 0.5859535 -9.802512 1.0307715 1.1310074 5.596783 11.695819 -15.952775 -6.8824897 10.184575 -8.37499 3.420867 1.2311702 -2.773305 -7.9139743 6.5982113 -5.5826893 2.3306823 0.72713673 9.750232 12.584561 -1.5442201 -6.9678144 3.0880244 -6.845542 -7.742809 3.2706428 2.6696985 6.296603 12.262092 -5.0079994 4.4897966 5.3245997 10.486505 -2.8943725 1.7880206 -0.891659 -2.7937136 13.376913 6.346033 -11.175547 -9.3189 4.32996 -0.5872326 -2.8189833 1.3662004 6.0829473 3.631759 -3.3536808 0.99508387 3.9527335 7.128355 1.0975547 10.708516 -2.296353 -2.1317024 3.6721518 3.1171122 -1.4467461 2.0106611 6.046649 3.1836565 -4.4310417 -2.1848717 3.0867584 2.8637152 -2.1931908 -4.9300613 -1.4760993 -2.4984646 0.5773761 -0.86092466 -2.703736 1.1174526 4.6728516 -6.4469843 2.2217891 2.255153 -6.8876185 0.9653282 7.583281 0.102498755 -1.1493517 3.1445048 -4.130386 3.069673 -18.188974 0.8249234 -4.452319 -0.7610677 -3.1420481 5.758954 1.794687 4.1812305 -3.0533934 -4.5200896 0.52804637 1.4910018 8.846899 0.9586538 -1.8078363 -0.521175 0.29571086 -1.6937271 5.1436815 -3.2044497 1.7538983 5.065644 5.188979 -3.353597 -5.8131895 4.9273415 4.1506014 2.707043 3.239041 2.918497 -0.7163341 -2.9104853 4.17424 -7.3385797 -5.790995 -3.1906765 1.2336218 -1.1488323 -4.8745856 -7.1959333 4.9494967 -0.12589751 3.494007 -6.3841763 9.017457 -1.067776 -3.7417831 -6.2223883 2.9928188 4.327262 2.1347446 4.446189 -6.136499 -0.4239639 6.328891 -5.2649155 -7.816268 -1.8407357 -8.080608 -1.2685292 8.081332 3.7829044 -0.68743503 -1.5942752 6.9850774 8.212104 9.982312 4.0823927 8.80037 -2.278627 3.0032816 -9.93888 4.705854 5.125158 3.6254659 3.0783446	Bis(2-methylundecan-2-yl) disulfide is an organic disulfide that results from the formal oxidative dimerisation of 2-methylundecane-2-thiol. It has a role as a human metabolite.
57339269	-1.9878743 1.1752936 -2.3051786 -2.9189022 -2.0098271 -4.473974 -2.229865 2.1882653 -0.31925243 2.456277 4.3981366 -4.9289427 1.7590375 5.394991 4.9792542 -0.65920895 4.040804 -0.658093 -8.190388 0.9036013 -1.1063075 -5.2675424 -0.16319026 -5.5894423 0.7657005 -1.7448831 1.0119655 7.24178 -2.4196095 -2.4166887 -0.6335415 -1.333975 2.8785691 2.494354 1.7667863 3.842568 0.8754794 1.9241768 1.234813 -0.6195472 0.18840303 1.0900688 -0.4081338 -5.738209 -0.6132421 -0.3664166 3.9269164 -1.3556978 0.5890335 5.8057814 4.5875916 -1.3349128 3.1019428 4.6758513 1.3396496 0.73948854 -4.750015 -2.7460034 -1.5880178 -2.6617913 0.12459515 -3.1134977 0.11760144 2.8909373 -2.8892791 0.647314 1.9470668 0.039439425 0.4327978 3.2421527 3.838879 0.5276613 -3.4394171 0.097118914 -2.2683005 -2.2120318 -5.3246894 4.0124097 5.019195 2.1130707 -0.8001906 -2.5543745 -1.4872586 0.6646835 1.3252424 -1.0423359 -0.9521736 -1.8625501 4.7741365 -0.63314235 -1.1320754 -1.9731454 1.7601924 1.0698264 1.3179384 0.8469725 2.6400065 -0.32935402 -3.1796992 -1.3703057 1.1216289 -4.3372335 -5.9817643 -2.1115367 1.6096444 0.8138014 -1.1549242 -1.7048538 1.64365 -0.6793456 -1.496727 -0.86611843 -3.4424675 -1.2401336 2.2035997 -3.2821112 1.0115924 1.0970315 1.962763 6.450001 2.7629209 0.125357 0.44199258 -0.5972902 3.5853486 -4.593058 4.2622137 4.1006207 -2.533714 2.6389675 2.665537 1.5274057 -7.5389223 1.6404599 6.6557665 2.726491 -1.8925277 -0.8206051 7.8097405 6.456272 -4.113858 -1.5511847 -2.174604 3.6458185 5.696606 -9.410906 -1.8194464 0.18894644 -6.304438 1.8218044 2.2607923 -1.9476514 -10.294909 3.079669 0.6770023 1.181211 5.3284492 3.029572 3.1218402 -4.6952534 -4.900228 0.404813 -0.41187906 -3.778381 3.8481917 -2.9856791 5.512987 4.132213 -3.3783321 -2.0072248 0.78385085 3.2348094 3.6369166 0.07433371 -0.75510436 -0.7866914 5.087727 4.366899 -2.8007843 -0.026689425 2.9048674 -1.80673 -6.6715627 -1.8022078 3.8514092 -0.9037649 -4.6368704 1.495215 -0.24175732 1.4693016 3.2661119 1.9755076 1.9476676 0.21772483 -3.2117984 0.11730842 4.0836782 -1.1607459 -0.07285135 -0.33365792 0.18274727 -3.8902094 1.8923161 3.171537 -1.8793637 -0.8163777 1.8350234 -2.8508174 3.1904235 1.5630754 -2.3677106 4.246003 0.10936752 -2.8781614 3.792827 -0.10020751 -0.4980228 1.2287319 2.4146626 -2.21053 0.9982482 0.20278442 -5.034876 1.7237812 -5.2773895 1.0581876 1.3913927 0.48627374 0.4826906 -1.8337755 2.3640661 4.6763964 -0.76480496 -2.496344 -0.85842115 0.64470476 -1.2251222 -1.0393515 -1.4426706 -3.1680923 0.38260153 -1.2132106 -2.061485 -0.467671 0.019632712 -0.8938619 1.9140553 0.48442486 -2.0657248 2.311155 1.905006 3.4177432 1.2623856 0.72484446 -1.8480245 -1.7438444 2.1345994 -4.078148 0.86300457 -3.1300464 -1.0479187 -5.472579 -3.8554542 1.3255775 -4.682884 1.755915 1.7227045 2.360005 1.3510481 1.2478863 0.61734605 -1.4538497 1.2008998 7.983928 4.0587525 -0.9175073 1.4317071 3.5100417 1.2618287 -0.23876438 -7.163402 0.39926308 -3.2351918 1.8647919 4.1531005 -4.1480074 1.6500226 0.1764419 5.091757 1.8758428 3.5052803 0.78468364 4.407618 -0.4611685 -0.07232022 -4.277967 1.9705839 -0.6442952 2.851145 2.8982816	3,4-dihydroxy-5-polyprenylbenzoic acid is benzoic acid substituted with hydroxy groups at C-3 and -4 and with a polyprenyl chain of unspecified length at C-5. It is a conjugate acid of a 3,4-dihydroxy-5-polyprenylbenzoate.
10935	-0.33618256 2.7048678 -3.2114682 1.0464039 -1.4099364 -1.1134523 -1.8936477 0.18475741 0.2940498 1.7944531 0.50069696 -1.6556166 0.41174984 3.9195352 0.8883332 -0.5901177 1.4663908 1.1848441 -3.0828514 0.7545929 -1.8248082 -2.1456926 -0.36409461 0.15273544 0.16928528 -0.65850073 -0.7925053 1.5437795 -0.28396627 -2.03412 -1.0962551 -0.93848926 1.2395908 2.1765924 1.1711423 1.4285522 -0.52989227 0.55399454 -0.7681097 -0.5228502 1.0314459 1.0080705 1.6740505 -2.490342 -0.60784674 -1.1227959 0.9097125 0.012717397 -0.93241465 0.55383027 2.6663923 -0.39903915 2.032626 1.7970314 -1.0642991 -0.074317686 -0.35215622 -2.1101813 -0.69369775 -0.12820983 1.5212586 0.53839636 -1.2290647 -0.50291944 -1.014578 0.33383244 0.7936785 2.3824334 -0.35048372 -0.23404959 -0.18328135 1.4711186 -0.8339274 -0.9042908 0.8513567 -2.1560957 -0.55655116 1.5404686 2.1404934 2.6537836 1.1555076 -2.1028032 0.7677512 1.6512419 -0.053461865 -0.97619766 0.90261054 -0.5137942 2.054267 -1.8903251 -0.17236589 -0.15786918 0.11777411 0.05140528 -0.87597984 1.6399115 0.011659592 -0.059087995 -2.2244606 -1.1610409 -2.4044676 -1.6785524 -2.2801251 -0.7864342 2.9453526 -0.6003556 0.47134492 -2.2225165 -0.9527631 1.5398409 -1.9433149 -2.130404 -1.0535146 0.1709467 1.9577901 0.31597057 1.4814308 -0.95545495 0.87853837 1.0425848 1.0431523 -1.4074622 -3.5153837 -1.506085 2.9068635 -2.2286067 2.8785856 0.88994044 0.5379523 1.9604092 2.5457075 -0.18880793 -1.9074953 -0.36091033 2.8906355 1.1535944 1.9334135 0.3948568 -0.36496735 2.893289 -0.30852774 -1.0576016 -0.43984514 1.8631012 2.2515943 0.7454874 -1.2375807 0.26501176 -0.50527966 -0.7642136 1.4279644 -1.4783611 -4.56702 -0.05737642 -0.7625981 -1.6322861 2.1738307 -0.30136096 -0.12591805 -1.317491 0.5644562 0.93290454 -3.0061078 -0.22057448 1.891642 -1.6444857 2.0095537 0.53968817 -2.7700071 -1.57728 -0.65232813 0.96818924 1.9239254 -1.0413201 1.26279 -1.7075925 0.57458293 0.667505 0.12085098 2.0829158 0.94772685 1.0731418 -1.7904117 -1.6471853 1.1842436 -1.5359744 -2.6791356 2.6353762 0.4972535 -0.11968371 2.1739547 0.9708918 1.0104036 -0.51897895 -1.315396 0.39225996 3.1277452 0.44211966 -0.5716259 0.15254568 -1.2744408 -3.7486413 0.15132135 1.3625816 0.36076042 2.2343204 0.74828553 -2.1410367 1.1564708 0.7039869 -0.06857367 3.0103776 1.3863378 -0.26092154 2.359774 -0.62660193 -0.90976346 0.35772568 -0.92997384 -1.3631983 0.98071384 -3.7304614 -1.1859698 -0.96697414 -1.9301261 -1.6673537 1.5586733 -1.5465138 0.54299724 -1.6780286 0.4473322 3.1826994 2.2025707 -1.3758503 -0.690713 0.007415982 0.8771671 -0.39546153 0.81707996 -2.558577 -0.58890283 -2.2020526 -1.990858 0.49663943 -1.7694505 -1.5757892 1.5684156 0.9941498 -1.1504128 -0.81253016 2.3311813 1.4890014 -0.52961415 0.5519644 -0.66877234 0.7802528 1.947782 -1.2788895 0.40227517 -1.2058822 -0.7944556 -0.714159 -3.1220129 1.35814 -3.1593864 -1.0464194 -0.005782578 -1.1299189 -0.005561825 1.0093031 1.3281275 -0.3903055 -1.3995125 1.8307935 2.044504 -1.0223402 1.88949 1.4765441 0.5968233 -1.7376058 -2.724002 -2.4657142 -1.2583699 2.7160897 2.549744 -1.6557689 -1.2498198 1.2341346 1.8604897 0.70138794 -1.3486186 0.10545839 3.262803 -0.5183496 0.4826682 -0.78341335 2.5354173 -0.9953576 -0.9245924 1.8968484	Maleimide is a cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a dicarboximide and a member of maleimides. It derives from a maleic acid. It derives from a hydride of a 1H-pyrrole.
24778726	6.893735 10.186182 4.8258224 -14.038809 8.513149 -11.607363 -5.1216984 13.003657 -9.784933 6.982318 14.601516 -17.255512 3.1937563 -3.450094 -3.3143492 -10.381506 -4.669629 12.173786 -22.717724 -0.72440493 -11.813079 -9.639008 -0.19934082 -25.191366 -8.407312 16.684612 -1.0698519 19.585201 -13.32821 -13.766231 1.3415065 -11.466462 -3.408797 11.516569 15.413567 12.939634 -10.666348 33.237232 -3.8589597 14.689114 -7.6834974 -17.512743 -3.7298696 -7.577325 -23.59057 0.24407327 -2.156558 5.261468 -1.0346165 10.578348 18.243801 5.455854 13.903309 9.361323 13.790289 -17.284466 3.4880972 -4.2545204 -1.9579884 -8.158624 -3.4076264 -23.508163 4.155626 26.286863 12.197352 2.9688234 -0.5530906 -4.4770665 10.270776 -5.040148 -1.7747076 -1.9934602 -11.610015 14.681423 -3.3762743 2.6233208 -7.1296024 12.431698 2.96401 6.0537133 -13.881071 -3.9263556 -0.42681915 13.122787 3.6235642 -0.36738068 11.012196 9.301317 27.036901 -11.916654 3.1230252 13.771539 13.81112 -3.5505807 -1.5861977 -0.69412565 8.809441 -1.6638674 14.179332 16.688677 13.091537 11.056365 -9.011525 -0.9632784 -23.36789 9.529812 5.00541 -2.141983 9.251192 23.43449 -12.071073 10.263161 -19.511074 -2.8113248 7.012136 4.5379424 -3.6605844 6.9526725 12.982596 18.16917 26.800482 6.2689238 -18.248833 -0.96268505 8.641551 -37.74687 19.84044 26.107403 5.031194 16.853624 24.44752 -15.891096 -10.001587 10.532807 16.022572 -2.0820956 11.882917 7.199188 30.325043 0.5258925 -15.1477585 3.3018794 -0.27625656 9.629835 27.102343 -32.44931 -8.06541 26.705946 -18.807522 3.3978581 9.866506 1.1929519 -18.065605 4.6696544 -12.848254 10.761664 12.777742 25.12349 34.13835 -2.1468759 -21.070307 7.2682962 -15.5451765 -16.786652 18.45839 0.2679548 13.434223 22.192337 -11.744407 17.271301 14.175468 22.324469 -2.3754954 3.1852264 -5.412325 -2.6383245 34.399185 10.87428 -24.901405 -28.440441 3.211249 4.3176546 -11.320339 -1.8054962 15.657668 9.893864 -6.7244887 3.7438812 10.033455 18.267506 8.364496 30.635054 -5.3396506 -2.3012304 -2.015056 0.8086636 1.8720384 15.727811 9.058716 4.0249267 -18.365088 -3.7339602 7.6812773 8.15229 6.858959 -13.478582 2.1328626 0.7526198 1.7511308 4.7822986 -11.100899 -3.7809408 9.470586 -18.808023 -2.7874882 0.21349904 -14.2561245 -0.31994152 22.977806 -6.5626383 -7.8435345 12.540127 -12.643783 8.859786 -38.557114 1.4475662 -11.756565 0.18890694 -11.808088 14.587862 3.4827452 7.591915 -12.766877 -12.849554 3.9550195 2.2551713 26.872046 -0.15841016 -11.109536 2.4656146 -1.2398105 -4.943234 8.430619 -7.76994 8.724108 6.237164 5.4217715 -4.244609 -6.317603 15.226622 10.43121 0.5194764 -0.766117 2.035893 2.940462 -4.440668 11.40889 -17.37325 -14.152953 -10.261241 5.8166428 -12.574639 -0.18747306 -12.0848465 17.674046 -1.4282092 0.3087804 -14.763673 15.992099 -7.6400075 -12.346246 -6.555175 7.456263 4.609097 5.5039835 25.353153 -8.882584 -13.555756 15.428866 -9.197054 -7.5872326 -5.642261 -9.64243 -4.9663243 18.424095 8.0721035 6.667959 -4.4776263 12.021502 9.167537 20.422422 7.318206 13.727275 -2.674636 11.545476 -17.277315 7.1205487 2.6588132 10.117095 13.373319	1-hexadecanoyl-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and docosanoyl respectively. It derives from a hexadecanoic acid and a docosanoic acid.
34751	-3.3154316 8.875004 3.793049 -0.44355068 1.269773 -19.795135 -3.4293094 -1.2598279 7.9689355 3.1969588 0.5481031 -5.5530653 -7.4407725 8.282939 3.917369 -2.48219 4.965653 -5.402521 -25.332405 11.420582 -5.034026 -10.6650305 -8.201852 -7.157163 -8.874733 1.3883915 0.30779183 7.4099283 1.6282939 -7.3724623 1.1931595 -2.0571778 3.2973447 7.97488 15.783375 0.3837929 -1.835865 8.765887 2.1277192 -1.4680284 -11.411337 3.4887655 -1.0300065 -0.09911772 -4.993084 -2.0252385 2.4173849 3.7154412 -1.3941108 16.861145 10.345211 -0.9581297 7.75186 -0.034887318 9.196404 -0.6880658 -3.2189975 5.339672 -4.1283603 -1.8422728 0.71479297 -6.5721974 0.7372088 6.6952424 -4.1505637 1.8251053 2.1319196 2.2304635 -1.836909 -5.3028097 0.38331965 7.836174 -8.123364 4.7378025 -2.4936788 -3.7971032 -14.397678 12.062113 -0.926499 5.860129 -5.531458 -6.6358895 -3.4664009 3.9998865 1.0837628 -3.5281293 9.804501 1.055652 9.738554 -2.4775946 -1.7496384 -6.931741 -0.8535796 3.0194743 -0.083390936 -4.195954 6.666727 2.350814 -3.3580842 -2.1356254 8.124646 0.13123116 -11.505855 -1.6155305 7.4880753 5.2249207 0.900899 1.0597457 1.3905628 3.6168914 -5.584085 1.2969775 2.1647534 -3.9783888 14.331695 -8.9723015 -2.5108714 5.257483 8.604902 7.178938 8.586281 0.41956386 -11.957515 -3.6102886 7.1046033 -19.018688 14.438634 8.981433 -10.200272 6.026671 1.542141 2.288686 -11.470341 12.527279 19.92703 4.515954 2.6977077 -5.622402 10.470059 11.136666 -7.3695164 1.5085906 5.849208 3.9999387 23.805834 -8.256243 -8.123148 13.638583 -13.351019 2.417037 12.3180485 -0.4871183 -11.249611 4.9106846 0.099868 7.239048 13.648511 7.8603373 14.416262 -6.3749685 -13.81233 0.6533611 -6.3356028 -1.6085315 5.5963902 -3.2542486 29.096024 7.7044206 -6.92539 -2.0506341 4.6314273 7.992985 9.934427 -4.1742654 0.3929454 -1.4913273 13.352596 6.75657 -6.679997 -2.1842623 -5.418294 2.0150087 -9.048758 -0.8896265 3.3390036 -1.4543844 -0.39547974 -6.734353 1.946532 -1.2519428 9.870153 3.3445048 0.26394895 2.5728679 -1.711721 4.847913 3.0790033 2.3030925 2.8357666 1.118515 1.5815593 -3.49339 5.9334335 10.968728 6.242607 -1.9410304 -2.878368 -1.2000095 2.40025 6.661678 1.9343946 1.2382497 -7.39237 -2.4792879 -2.4677563 8.285547 -4.1920776 4.2314997 5.63154 -6.629301 -0.31709188 -4.9475746 -1.9305307 4.8764186 -6.4275894 -6.4054675 -6.6601562 0.49754533 4.1363754 4.147181 1.9448093 7.5486355 3.1146705 2.3443475 -3.9178264 0.44313163 7.9892044 0.61637527 -11.578064 -5.7161374 -2.5809164 -5.6012697 -2.2206488 -1.6517541 7.3514323 1.4994156 1.2692631 -7.415349 -5.3929567 -0.049268007 2.3445845 6.066107 -1.5343533 4.113555 4.954605 8.651392 1.8041203 -15.306217 -4.9586525 1.4073846 -8.147402 -4.321846 0.43291676 -0.8182384 0.8800204 -5.5341573 6.675685 4.232799 7.398875 -0.56719196 1.5520332 -0.68062097 0.8959874 5.417078 18.634377 11.622127 1.0729194 -2.0166085 5.026654 4.132531 -2.2818723 -8.221492 -3.8844347 2.572839 9.50405 -6.074924 -3.6564074 -5.7029195 10.960181 3.419095 4.3851547 -2.3096738 17.399305 -2.925065 4.838208 -13.719669 -2.0500207 -1.7960652 7.7830667 5.5469503	Amygdalin is a disaccharide derivative, a cyanogenic glycoside and a gentiobioside. It has a role as a plant metabolite. It derives from a prunasin.
12305733	-0.27772963 5.5328064 2.1144514 0.107063144 -0.085996844 -14.358145 0.4692902 -0.94674736 9.607225 3.1748807 -1.1783117 -3.8827882 -6.9403663 6.5973277 3.2052326 0.6526065 4.612206 -5.5722256 -17.897047 7.985341 -3.922181 -11.566322 -8.051088 -3.6294842 -7.872986 2.1702197 1.0320344 5.024302 2.0856202 -3.6024046 2.3652267 -0.6651581 3.3419993 6.7885904 13.287098 -0.31944805 -3.0790436 6.42299 0.4630881 -0.36534053 -10.092512 2.571762 -0.38624677 1.7066046 -1.8380417 0.044312388 0.72450155 3.6587064 -1.8791075 15.202831 5.185043 -2.6822753 6.744048 -0.09861709 10.371774 1.4254127 -2.7485826 7.504756 -2.183928 -0.6914534 3.5737634 -6.3695235 0.18547672 5.0216737 -3.8857946 -1.578698 2.8394086 3.7586682 -1.1438243 -7.1793933 0.6443184 3.2768083 -5.7698545 3.5815747 2.0475693 -4.4874144 -11.343339 9.242751 -0.2973402 1.109178 -6.084168 -6.194664 -2.9480238 1.7283089 2.5299532 -1.7559254 6.7031198 0.99521583 5.6606684 -3.340742 -0.40294248 -1.8661748 -0.3009546 1.3618045 -1.717838 -2.6956508 6.3776193 1.5458078 -0.12161726 -3.3829525 6.3402634 -0.9280375 -9.831569 -0.8923136 9.110972 3.3055277 -0.54217964 1.6067775 1.3350872 2.6598642 -5.237392 3.8844626 4.103691 -1.575921 11.896493 -7.389139 -3.5457408 3.6986403 8.534545 4.8737545 6.763159 1.5860636 -8.720618 -3.8857977 3.7914386 -14.131994 9.970977 6.3796606 -10.264318 5.6873903 -1.4686835 3.223297 -8.314759 9.155295 15.893138 3.511376 5.2674747 -2.3243194 9.70449 9.903752 -4.4773135 0.8112503 2.9670596 2.1982348 14.445051 -3.8193824 -6.219573 10.883721 -8.788941 1.4381347 6.99987 2.6222994 -6.300213 2.2291589 -0.3588918 5.020189 13.468097 6.2695813 13.056685 -4.015739 -12.836957 0.76846266 -5.356087 -0.73357177 3.05419 -1.7160988 20.317804 5.276774 -6.574411 -1.1830863 6.189109 8.1258 5.7625318 -2.1950717 -1.7987874 1.7185978 8.242125 7.6824813 -2.4269302 0.94011873 -8.139622 1.0423616 -8.642235 -0.09877078 1.4254384 -2.4520617 4.4170785 -7.239939 1.3422813 -1.7009513 5.2847314 3.8513517 2.1513646 4.3596663 0.65941846 6.347488 1.31108 1.5008365 1.5965493 0.82313526 0.715934 -0.16594943 4.084129 8.999989 4.2555666 -0.4780696 -1.6247025 -0.18223265 -0.14584956 5.738754 2.530265 -1.6206548 -6.2602696 -2.3629649 -3.9965737 6.5074205 -0.48814785 0.01503282 2.9079866 -5.691881 -0.7957615 -2.5981817 -0.7720875 6.945282 -2.0277843 -7.5887017 -6.7617326 1.4131861 3.7157223 0.75456715 1.6191725 1.0508078 2.6321094 2.9965622 -2.4158309 0.6253684 8.08064 0.62114716 -8.763264 -4.5255785 -3.8134277 -2.8162725 -2.2734795 0.52497244 7.165031 1.817042 0.9019025 -4.45539 -1.57175 -2.4056613 2.255256 2.5216935 -5.073769 5.0534983 5.0489426 7.105135 0.40309232 -11.176131 -5.226382 3.3266542 -6.3337116 -3.409444 1.7854813 0.22915214 0.7821827 -3.1724641 5.364726 2.1657515 5.8372693 0.409993 0.5609943 0.94147336 0.02022082 0.10330816 11.216575 10.769787 0.15057701 -5.154204 4.061538 4.767742 1.260888 -3.4484358 1.176091 0.12779641 6.2760687 -7.1532226 -5.1816645 -4.538399 8.141546 2.9907355 1.6614401 -4.962793 13.871334 -0.7529176 2.677221 -10.885006 -0.9482868 -3.8202946 5.210184 3.0408182	Alpha-D-Xylp-(1->6)-D-Glcp is a disaccharide that is D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-xylopyranosyl group. It is a glycoside and a glycosylglucose. It derives from an alpha-D-xylose and a D-glucopyranose.
126456488	2.5909505 6.115504 2.4892356 -2.315165 -2.0179436 -7.130458 -1.4374024 3.2974498 0.44267464 2.0954516 5.2290053 -3.52169 -1.1479104 0.7667147 -0.83374655 -2.2604015 -1.6608472 -0.20182762 -5.958693 2.4934905 -6.3206296 -5.543917 -3.9627194 -3.287034 -4.2628403 2.0584204 0.92609566 2.166228 -2.3222148 -4.409657 -1.7213728 -3.3377526 -0.83326054 2.574412 4.244741 2.9585407 -0.050292626 3.7806852 -1.9523296 3.150314 -4.126199 -0.5960956 -1.1120595 -2.1800075 -2.9013727 2.731187 1.9740057 0.30403692 -2.9502838 0.75626904 6.98237 -0.123237684 2.730426 2.632276 4.7117457 -0.8954934 1.4756083 -0.061796203 -3.3779614 -1.6160237 1.2313526 -3.204442 2.1073048 2.9593234 0.020780694 1.1586274 3.2174473 -0.4158488 1.2608123 -0.45913714 1.4371972 3.702623 -4.1045084 -0.20012225 -2.7039413 -0.17172357 -4.3747344 0.3405803 0.39891106 1.8477207 -2.0516417 -4.505013 -0.9859086 -0.5500604 0.32926193 -2.5118954 3.436399 4.5924163 3.3371458 0.81732637 -1.105963 -1.1176021 0.13771713 -0.101166025 -2.0739236 3.5369213 3.878888 -0.6396166 -0.2811581 0.42753863 4.1069984 1.0428532 -3.3137949 -3.104352 -2.4145114 -3.1819668 -1.5942806 -0.0650855 1.4939061 2.431206 -2.8201041 -3.3985448 -2.0295494 0.5648548 4.839975 0.7287073 -1.2080411 -1.2432805 3.3478458 1.4216555 4.7627854 -0.28953007 -7.050187 -0.46765903 1.4420015 -3.4512966 4.9204345 6.4115477 -0.28398767 2.1140957 3.0643487 1.1756119 -3.9834526 2.4563646 4.95755 0.23324008 2.5032 -0.9446217 6.809049 0.1664423 -0.26659775 -0.8462357 -0.7745094 3.7421157 6.1699076 -5.3931856 1.009714 4.7728915 -0.8457192 0.8499602 1.7209166 1.5910467 -5.871217 -1.9060378 1.5289329 1.8179754 4.400844 4.0033875 3.8628278 -0.59495836 -3.7702043 2.0232644 -2.3101547 -3.1253428 1.79091 -3.4587054 5.177341 0.29689562 -4.2724957 2.058151 1.6662762 4.822571 1.9242384 -1.9546033 -1.537998 -0.97165626 6.438236 4.360712 2.0490334 -4.640861 -0.1820988 0.37118992 -4.114798 0.416116 0.533057 -0.9853823 0.2819838 0.17766836 2.7608936 1.9481372 2.341928 6.0000362 1.1577115 -0.72287214 -2.3248644 1.057831 2.413138 0.7441244 -2.85726 -1.7662909 -4.3639917 -0.052906275 3.4516754 3.711666 2.3754888 0.5760127 0.4101286 1.348453 3.455789 3.198139 1.069768 -1.8187032 -1.0529954 0.7979789 -0.6793815 0.9158354 -1.8388915 0.74007577 4.9334373 0.12068236 -1.5469769 -0.5345786 -1.3228735 2.4506807 -4.6489606 -2.7989783 -0.6553296 0.624195 -2.7889013 1.1572884 -0.062419042 3.741229 -1.575574 -0.12734672 2.2334864 -2.8579605 3.748658 -2.207834 -1.2688551 -1.2739336 2.0677056 -0.030411877 0.16649227 -2.6578422 5.8148627 -0.22215599 -1.6424061 1.1550324 0.46580112 1.0726904 3.1740875 1.2273196 0.18414514 1.9168783 -0.5472826 0.095212534 1.3410379 -3.7947712 -0.03815276 0.5389422 2.2920067 -1.5818537 1.2326819 -1.2186563 1.3423314 0.21349382 0.52840596 -0.29468098 3.4650996 -3.3237667 1.113688 1.8203009 1.7604228 -0.47856224 6.088804 4.213765 1.3204621 -5.302838 -0.43318668 0.99161506 1.4076774 -1.8812207 -2.9706597 -0.24314353 4.873388 -1.9939593 0.16444248 -0.78157234 2.1618948 0.32145464 5.65965 0.30937293 3.7298906 -4.5197377 0.18803439 -2.996387 -3.8147035 1.7616282 3.8696427 2.6260233	4-O-phosphonato-D-threonate(3-) is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of 4-O-phosphono-D-threonic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 4-phospho-D-threonic acid.
16755629	3.382643 6.6171675 -3.3957775 -6.407292 -3.7217965 -5.9524055 -6.19065 4.3638988 -4.452493 3.8425748 7.7105227 -9.263068 -2.5378807 6.024964 -0.07555273 -4.548732 4.966989 -0.59567803 -8.918058 7.0492635 -9.166491 -2.164746 -9.2770405 -7.8661966 -4.997639 -0.76123875 2.3643568 10.054801 -5.3540215 -4.5640335 1.203012 1.1499547 -0.32189316 10.194446 6.912219 2.6365497 1.3260487 4.222387 -0.8848438 0.29871437 -4.333718 0.33620068 3.4528055 1.0124395 -5.0423245 -0.45875317 7.365203 -5.2756214 -3.1010163 5.464028 7.358645 2.331501 2.7812448 2.8972778 0.41539806 4.612174 -1.3245602 0.9042086 -5.296239 -2.9600396 4.411861 -6.240744 1.5010346 7.648894 -6.488757 3.5972946 2.4932845 2.8470042 2.6704743 1.1995538 -0.43071026 3.4124782 -6.21028 -2.9664927 -2.9799886 -3.9814699 -5.9181204 10.634947 6.5825834 10.196778 -6.7501926 -6.396979 -1.1252663 8.575018 4.1969557 -7.137302 -1.0828096 2.0444615 13.464523 -4.7435584 -3.499482 -4.6105103 -3.9070024 4.8851857 -4.7048798 6.7700996 -0.51760674 -1.5897112 -4.802596 3.1849935 -0.53205365 -6.8756742 -8.90357 -1.4701546 3.7760923 -0.06900322 -5.330322 -4.075038 -2.8815453 5.714938 -5.9925027 -2.016881 -2.9394336 -0.6598862 7.9896274 -5.9834456 1.124546 4.4754944 3.6582348 11.020773 2.1643958 -0.22648254 -5.6563544 -1.7376446 6.486553 -8.38702 14.3846 6.6983557 -0.15357193 5.497502 7.0848284 0.30047515 -12.821934 10.259727 9.864025 -0.16775292 2.9528227 -1.347341 9.036208 5.932486 -4.740042 -2.0574646 1.4765508 6.0320683 8.660054 -6.300869 -7.2857537 10.3977375 -5.758979 0.5451396 2.7654636 -2.343703 -4.227595 0.50139135 -0.331173 -1.8871335 5.2772284 2.7244704 5.9188337 -5.4891205 -6.453395 -1.8120754 -10.332468 -3.9149666 -1.9228681 -9.30479 14.565648 5.6618147 -4.250683 -2.5706925 -2.3411713 0.07491423 7.1561503 -0.7542981 -1.2148472 -1.3513753 4.2628407 8.310205 -7.3895955 -3.784686 5.000094 1.654305 -4.7341886 3.5886173 5.1550546 1.5753864 -0.069520056 3.051989 0.20749293 4.061672 10.309483 2.3236253 6.0531454 -2.579059 -3.0694363 -2.6805308 2.8720064 0.010640353 1.3795922 0.2866046 1.7114332 -4.2789073 3.5310585 8.0560055 0.33732772 4.913474 4.130948 1.3303559 3.4175177 8.105912 1.8501827 -0.43304318 -0.35300034 2.994021 7.074322 3.2512603 -0.60119796 -3.7266963 -3.6942365 2.0289454 3.117104 -6.734996 -7.1116657 -3.5124576 -6.127779 -3.0956607 0.7435987 -1.0009949 -1.9597657 3.9675605 -3.4819605 3.2333655 -1.0628232 -0.6705725 2.2859797 3.168055 0.43243703 2.597733 -0.107611164 -2.4361153 0.36324543 -5.0709844 -6.5777974 -0.22188407 -4.1885514 -1.7195704 4.201883 1.0253518 -7.057308 0.0068799034 8.251746 4.7336926 6.1303253 1.7505267 -6.232763 2.9726176 4.3670654 -6.259208 1.1144978 -4.9995675 -3.2499013 -2.6797175 -3.6899707 5.6194854 -4.7168546 -1.674895 -2.014889 1.4439014 5.4850435 4.303276 -1.1393363 -1.4068712 0.1632644 6.8285427 12.750675 -6.2957125 -2.036861 -2.6231503 -4.20683 -3.049925 -10.259353 -2.4329588 -3.0714798 4.8273215 6.684762 -6.1564684 0.5358149 -1.3709186 6.6610713 -0.17873958 7.654332 -4.6866484 10.573257 -5.0279274 -1.6644737 -10.0188 -1.7734143 -0.8689189 1.4109246 4.2998533	(2S)-3-methyl-2-((2R,3S)-3-[(methylsulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl)butanoic acid is an N-acylpyrrolidine resulting from the formal condensation of the pyrrolidine nitrogen of (2R,3S)-2-[(2S)-(2-carboxy)isobutyl-3-(methylsulfonylamino)pyrrolidine with the carboxylic acid group of 2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carboxylic acid. It is a N-acylpyrrolidine, a N-alkylpyrrolidine, a member of 1,3-oxazoles and a monocarboxylic acid. It derives from a butyric acid.
6992310	-1.267818 4.210904 -1.1563258 -6.02498 -0.5024292 -7.6542606 -2.9811642 2.7319505 -4.803463 0.90907043 3.84674 -6.8519993 0.37172574 1.4849523 -0.26548612 -2.9617655 -1.0582485 -1.2618058 -7.575894 3.6838503 -6.8536444 -3.0868964 -1.9441367 -5.5155826 -1.6964543 -0.09758535 1.4042877 4.185175 -2.8871243 -5.4064636 -0.040117666 -3.2099032 0.15589392 3.081922 1.7249525 3.898416 0.7815418 2.135431 -0.69039136 5.1825256 -2.4606586 0.2989294 -0.02654165 -2.2213163 -7.5862246 -1.9342359 2.6120255 0.40510812 -1.8225082 4.5396304 5.738164 1.9935861 0.31125548 3.147869 0.9958427 -0.9022198 1.8050584 -1.2741483 -2.7512462 -2.0272324 -1.4563756 -3.4152439 4.638606 4.98817 -3.8503497 4.3865867 2.629036 2.0084321 -0.92087936 1.4488978 -0.35343397 5.636378 -5.7187724 -0.029394627 -3.0320785 -0.5601133 -3.0538678 1.9296986 1.7101159 6.875193 -3.366433 -1.596796 -0.569809 3.404207 1.7756726 -3.3445897 1.3584058 0.9512702 6.00693 -0.3435908 -1.3238512 -2.774784 -1.2635717 2.1779175 -0.5304313 2.4792244 -0.56424147 0.67865086 -6.3595014 1.4530202 0.7835818 0.43351203 -3.1179342 -3.4063678 1.3203741 -1.6853745 -1.3119817 -0.81475437 -0.56136 2.2246287 -2.9809916 -5.9409804 -5.9640574 -0.31722414 1.6164594 -2.1732593 3.8086278 3.9720888 1.5358356 4.936428 0.78570986 0.15945075 -4.687823 0.44430012 4.5067587 -6.137094 6.072775 8.184843 0.43881774 -0.7432617 9.275074 0.52237296 -6.168682 4.155595 4.6316223 -0.41873145 -3.3129992 -2.4349835 6.520669 0.19544175 -1.9878846 -0.94572985 0.14601581 4.6010904 9.176183 -8.927162 -1.5110954 2.5439363 -5.462394 0.7539866 4.7192297 -4.2582335 -8.140445 3.4405272 -0.8335594 -0.44310614 3.545476 2.3031523 3.4970043 -4.7075047 -4.3681664 0.14116393 -2.7975628 -5.537208 2.3738637 -4.3160353 10.3220415 2.8835003 -2.4502888 -1.8221102 -2.4670622 3.1918943 3.363795 0.78892237 0.23653583 -4.4201517 9.031199 4.6543274 -9.781542 -9.182017 7.185816 -1.1735152 -5.0716596 1.4876404 5.615838 3.3146598 -4.6981335 2.2495873 1.4134903 4.0933647 6.67132 3.2565222 1.455023 -5.578741 -2.6922946 -0.6222506 2.581623 2.6376898 0.9296563 -1.3840908 -2.5414784 -5.356878 0.9287803 3.3770468 -0.07824196 -0.9288078 4.0014534 0.016799957 5.5570436 3.1329865 1.2717373 2.131029 0.15923321 0.40179348 2.3749795 2.4075942 -5.366348 1.1486665 2.3150766 -1.1665494 -0.034231022 -1.9767625 -4.5963845 0.74784994 -9.078544 1.2975348 0.36552402 0.94833845 -4.5141106 2.68413 1.2607967 6.1604295 -3.1356013 -2.750835 1.6764466 0.7099577 0.9614742 -0.45403096 -0.3532495 -0.40901962 0.28878415 0.04015249 -0.23448065 -0.52034414 1.3215942 -3.256465 -0.40465942 -1.3123484 -5.05033 1.8743542 4.0787873 4.938661 0.17704299 1.5691762 -3.933672 0.030682668 5.4548254 -2.8637636 1.4481108 -1.1762763 0.278615 -3.642533 -3.3120215 1.2464296 -0.76528466 0.40765446 1.8528824 2.2614508 3.549786 0.11292189 -0.19308476 -1.9431343 1.1274104 5.4014325 8.178414 -3.0992258 1.4049408 3.6649773 -1.876054 -1.7774479 -6.7069464 -2.7283676 -2.7088668 5.4634953 6.294041 -0.9646723 2.3801305 0.9949218 4.0420017 -0.8587861 7.27496 0.19837765 5.054243 -4.6362047 -1.5044682 -5.337727 0.57322633 0.7541321 1.63776 3.2745807	Leu-Phe is a dipeptide formed from L-leucine and L-phenylalanine residues. It has a role as a metabolite. It derives from a L-leucine and a L-phenylalanine.
5230519	1.002387 5.411024 -0.58736444 -1.1028489 -0.61228615 -6.3877907 0.9058326 3.08325 -0.14380781 2.1100094 3.345188 -4.3608494 -0.070907414 0.23938198 -1.0931718 -1.1081129 1.0120376 -0.051125586 -7.4157815 4.459634 -3.811872 -5.290207 -3.8754692 -2.8035533 -3.5846176 1.1498705 0.27308154 2.724783 -2.275463 -3.2162426 -1.3882257 -0.14002904 1.6708473 3.372197 3.1988604 3.309896 -0.46887308 3.809302 -0.6945866 2.8670645 -3.388567 1.9228047 -0.95295227 -1.8199297 -4.9125824 1.4629441 1.3293885 -0.15009724 -1.9958788 0.92743486 3.9875274 0.58954084 0.7280419 2.426282 3.775803 -0.09872036 -0.0918704 -0.14876425 -2.057048 -3.0722747 -0.07441971 -3.1846132 3.470346 5.362142 -2.826426 2.281359 1.7852092 1.1053523 1.5534663 1.8473734 1.4956689 3.6848736 -4.4900227 0.9332306 -0.40296787 -0.5349406 -3.4261725 1.6114475 0.15066552 3.2647464 -2.0647652 -2.9685607 -1.1003326 1.5579677 0.057179853 -2.2828298 1.648728 2.4642625 3.8440661 -0.2891862 -1.6137708 -0.6027111 0.8530004 2.000352 -1.5995274 2.2721412 3.8175771 -1.9757538 -0.026662827 -0.020864416 3.6766267 1.7030497 -3.5638158 -2.75724 -1.6501237 -2.4914887 -1.1236982 -0.1065367 0.64839125 2.8892806 -2.0152996 -2.8548963 -2.4350517 0.5795742 2.3794742 -0.8749379 0.51486015 0.6381768 1.3789124 2.5027392 1.824076 0.384548 -6.847125 -0.12213759 0.4920277 -2.555582 5.7738614 4.954831 -0.7824634 1.9122202 3.9284534 1.8520976 -4.1083574 4.141781 6.068911 -0.16102654 2.3892403 0.74648 7.606212 1.2189686 -0.08654578 -0.006476119 -0.7521616 2.6976345 6.4929442 -6.186789 -2.2762294 5.3687825 -2.7655144 1.9080213 3.1338365 -0.023641959 -4.7053175 -0.30422086 0.2105506 2.8964496 5.9395475 4.1647825 4.3727303 -1.5191121 -4.0485272 0.8737479 -3.9259844 -1.9773328 0.07382049 -3.858774 7.5815735 1.616886 -3.3517432 -0.37832758 0.9221413 3.37851 3.4387758 -0.37854832 -1.0397736 -1.5068045 7.5654135 3.4680989 -0.8262607 -2.8192353 0.9805554 -1.2129148 -3.9995537 -0.017119605 3.8084269 1.7707653 0.44536975 -0.8539475 1.4943252 0.27576053 3.7020867 4.1638384 3.2814012 -2.786526 -1.1736631 1.9195975 3.0720086 0.79848576 -2.3009858 -1.946542 -5.3140154 -1.4644605 3.1465049 2.5058608 1.5857537 0.8404432 1.0264657 1.5595617 2.9478362 3.9808886 1.4502456 0.0486007 -0.5040571 -0.3284396 1.8307736 0.8239458 -3.070435 1.2532836 5.449867 0.1527936 -2.5544703 0.66951144 -2.4450665 3.1228123 -4.627705 -1.1867311 -2.5443661 1.6751413 -2.5752473 0.7770421 0.6734309 3.2933254 -3.3417015 -0.008976772 -0.71378446 0.015547484 3.0499349 -1.9113657 -1.7819748 -1.5431532 0.24412856 1.1458995 -0.34654737 0.13726819 2.317421 -2.788081 -1.6531502 -0.77716875 0.011659551 -0.4254253 3.1538064 0.8835914 -1.121275 0.750474 -0.8933418 0.9055784 0.6144041 -3.7483485 0.17205445 0.9489251 -0.31970078 -3.194975 0.17156479 -0.6472234 2.174176 -0.91980267 3.022579 -0.89569914 0.9880577 -3.463453 -0.84661645 1.7839237 2.3525198 -1.3892527 5.1271744 2.904972 -1.6281707 -4.793779 -0.8267733 -0.04656875 -0.13000862 -2.5562546 -1.6808585 -0.2794194 2.5716896 -3.6091344 1.7005169 -0.041220263 1.9440862 -0.80085593 4.4434013 -3.5441897 2.6862655 -2.670096 -0.50209355 -2.9385893 -1.4145685 1.7612871 3.5019925 3.1715364	2-amino-3-oxo-4-(phosphonooxy)butanoic acid is an alpha-amino acid that consists of 2-amino-3-oxo-4-hydroxybutanoic acid in which the hydrogen of the hydroxy function is substituted by a phospho group. It is an O-phosphoamino acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a 2-amino-3-oxo-4-(phosphonatooxy)butanoate.
9395	2.9905589 8.425202 1.1227218 -2.588631 2.4050608 -6.166136 -4.6789193 3.2092876 -2.0072298 3.2187133 9.26772 -6.0090065 3.008905 4.6083503 1.3520334 -2.3171606 0.03788185 0.24317217 -8.009051 5.188028 -5.3952665 -3.5356905 -1.1774733 -5.1977696 -4.9643564 -1.2791278 -1.8614937 5.5297866 -3.5947583 -4.572488 -1.6461527 -1.0934131 0.25965306 3.046788 2.748985 3.704818 0.3680075 5.5169854 0.9950708 0.7405808 -2.607159 1.3521187 -1.0582376 -3.4244287 -2.430342 -0.5891636 5.7828693 -3.1803517 -1.9337469 0.12786537 8.331333 -0.85304415 1.9496746 3.8734365 2.0852828 -3.588805 -0.63737774 -4.1458597 -6.36143 -0.58710235 -0.015179127 -1.9408139 0.58535194 3.8221345 1.3385062 2.918511 1.3614656 -0.55313647 1.7926309 1.9116666 -0.64939845 -1.0690747 -1.4580818 3.7661145 -1.4896178 -0.67987394 -4.0277634 4.5972986 4.590824 1.8790039 -0.34857067 -4.0986624 -0.9057481 -0.39191794 -1.0870705 -2.4450386 1.4288101 1.3729132 6.650692 -0.67218834 -1.2996304 -1.186747 1.5818374 1.4919605 -0.9352805 1.856465 5.370004 -3.0237494 0.4841622 1.0658776 -0.36315414 1.7073748 -3.3961928 -0.9423659 -3.0554376 0.17085627 2.6074061 -6.2124 1.8243787 5.053121 -5.435298 -3.167634 -4.2872195 -0.29201 2.8636546 -0.07931924 -1.8504663 -0.27320826 2.245153 2.0716918 4.3789907 -0.6355359 -6.808546 -4.2435656 6.684318 -6.131413 6.594332 5.4655433 1.2722591 3.5723875 2.7718585 -2.2062917 -5.970228 4.594003 3.3119357 3.0827246 1.9301573 -3.2257454 4.6862206 3.2091205 0.9955449 0.5131805 -2.2864723 2.378684 9.489318 -5.144789 0.017673984 7.4621267 -3.3341048 2.5264142 5.0980167 -1.3253907 -7.336457 -1.1217022 -0.16769445 2.3865786 3.44427 4.438463 3.544126 -2.723352 -4.494932 0.012043007 -6.6438518 -0.8729108 4.174552 -2.9605787 8.598901 5.1836777 -7.568456 -2.2938297 4.1922846 3.7930808 4.155877 -2.0181897 2.3079314 -3.077305 9.750271 2.10691 -2.6520872 -0.41031373 2.6155727 1.5225734 -4.615173 -1.6934018 2.5789118 1.5514607 -3.9484642 1.3481245 -0.5327128 -0.6825415 4.031107 3.281327 -0.20093155 -2.8419933 -4.381845 -0.6995003 2.5232623 -1.1225879 -2.4965692 -0.22311221 -4.502035 -5.832305 2.7279847 4.1110187 2.0865068 1.3648245 0.5601982 -0.7552826 4.144585 5.739096 -3.7158332 2.334579 0.41160703 1.6350684 1.0794035 1.1542614 -2.4694176 1.8792608 3.207532 -1.195099 -0.23948675 -4.197423 -4.5427194 -1.3813047 -5.635445 -0.66788757 4.944654 -3.2220912 1.7651688 -3.5027385 1.9766476 7.2886624 0.7455266 -2.7419252 -0.5416888 1.2576576 -0.17856503 0.21624406 0.6204753 0.2906232 2.0529897 -2.2284179 0.69756997 -0.54376006 1.1539891 -2.530428 4.320893 -0.89053255 -2.988602 3.0437522 -0.48842216 3.9681547 5.410232 -4.0890145 -3.6274915 -0.99106884 1.4410212 -5.4010086 -0.15094596 -4.7901287 1.0947087 -1.0056875 -3.2975345 0.052366465 0.17468093 -1.9112847 -0.9028194 1.1529615 2.5717406 2.1127837 2.4299712 -0.101668894 5.087614 2.4399068 9.544296 -0.96273035 3.7566185 -1.3242422 3.9155421 -0.28594875 -3.200755 -6.7715483 -6.60014 3.8693144 4.07517 -1.505493 4.223926 -3.2307289 1.7994344 -0.76524246 4.8962154 2.9506254 4.339982 -3.5910487 5.7510834 -1.1871009 -2.2897294 1.4171913 0.7264705 4.2043033	Paraoxon is an aryl dialkyl phosphate where both the alkyl groups are ethyl and the aryl group is 4-nitrophenyl. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a mouse metabolite. It is an aryl dialkyl phosphate and an organophosphate insecticide.
6475569	6.376044 7.8759604 -6.610794 -1.3024561 -3.7954824 -2.2466671 -9.4648285 2.2313123 0.64261293 7.8954434 2.352617 -4.173935 1.925128 16.395609 2.8345523 -1.3395483 9.77617 -1.9795098 -6.346319 8.548335 -5.75736 -7.43888 -10.1388645 -2.9869833 -4.819272 1.0058786 0.7018034 11.828009 0.20221104 -4.255481 1.7062576 -1.8329318 0.31831095 6.242524 8.179584 0.2746442 2.945845 3.2749753 -3.422593 0.72381645 -4.642142 3.865885 11.92841 -0.89538574 0.42170173 -6.963626 4.1583323 -5.432444 -2.2809029 3.9906714 8.591872 -3.8342946 3.9269118 1.7356237 2.3988578 4.443435 -1.1161513 1.0470386 -0.44432294 1.8031785 4.117012 -4.7828727 -5.1779056 6.5884676 -1.8290677 1.2488883 0.82142484 5.9260664 0.41424072 -0.12465191 2.1328835 2.445187 -1.6435622 -5.134184 3.2535472 -4.534673 -3.4684696 8.736078 8.267819 6.624461 -3.278236 -2.7674942 4.2585564 6.789026 2.7029064 -5.772635 2.2076437 -5.2151055 13.491043 -6.5316324 -0.23914018 0.66032296 -2.171992 3.3789222 -4.308456 2.539427 -0.2567356 -0.21976799 -5.472355 -0.8372347 1.2901387 -10.713598 -8.829275 0.053683013 5.584352 1.0904046 -3.2189906 -5.5802727 -2.3376024 1.3757558 -3.0080407 1.248517 0.62591547 -0.37224913 5.493957 -5.053977 1.023156 -2.0978267 7.1663 6.1834893 2.171422 0.8351282 -2.882513 -4.1613092 6.919884 -8.501886 8.707624 1.3805405 -2.485764 7.545788 5.8878746 4.0846677 -11.539567 2.0329735 11.400422 4.10748 3.5895581 3.7209508 7.1034374 9.707864 -2.293171 -2.3292532 -1.7163215 5.3705583 2.7273862 -5.1263485 -2.951047 4.1592855 -7.03212 0.63989866 -2.066238 -4.0529227 -9.591682 3.2731802 3.1587114 -3.8319807 6.582146 3.894536 1.0837528 -5.054908 -5.0886083 1.5934422 -6.0240226 -3.924081 -3.2988644 -2.9567826 5.2265506 2.11702 -4.116838 -3.8149524 -2.3377361 0.8583268 4.3771567 0.88169986 -0.9015264 -1.8910279 -0.8818455 6.5949435 1.7113476 5.4648604 3.2555516 4.14108 -4.599296 -2.3995178 4.0098314 -4.055393 -6.557155 2.002234 1.3923887 2.5617151 6.288446 2.754722 2.7077432 -1.3733568 -4.1520944 0.06978209 3.8661041 -2.47208 2.337733 3.178941 1.9539313 -6.606921 3.69785 7.519635 0.17618999 2.1603653 3.4895995 -4.9534426 4.0649614 5.9196205 2.1535087 2.3915417 -0.7470744 -2.3784451 1.9779737 2.337336 -1.2107954 -3.536373 0.10896857 -3.0806408 3.5226345 -3.8761058 -4.8108253 1.848849 -3.979557 -6.1846924 -0.2478601 -1.447262 -1.0127923 -0.6691125 1.5987102 0.97140586 7.7995996 -4.9486003 2.9726238 2.7837043 2.426423 0.68029326 1.210541 -6.039685 -4.443001 -6.296939 -6.347422 0.62477326 -3.796973 -3.951332 3.6888127 2.8652954 -2.9825842 -6.0885463 2.7628946 6.936059 0.91169864 2.2410629 0.7199242 4.274688 8.287458 -6.1211286 1.8177879 -2.3783894 -7.0592613 1.2205664 -6.8234515 -3.3317068 -11.699082 -4.4959493 1.9305509 -1.6556007 1.3696783 3.0010371 -1.5237123 1.1562353 -1.5631279 8.456074 2.0755105 -8.492826 2.025035 2.6912754 -1.5598135 -4.865146 -12.308988 -2.3710353 -1.9844079 3.5505924 2.1514392 -8.930615 -7.8463244 -0.24071309 3.9040453 2.8652227 -1.3486456 -1.2310139 9.720058 1.652768 -2.0116897 -10.770885 5.4804287 -4.629384 -3.2374883 7.824012	Lobohedleolide is a cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a gamma-lactone, a monocarboxylic acid and a cembrane diterpenoid.
5281949	-1.9658488 2.0891135 -2.410633 -2.7761264 -3.0376792 -5.7145376 -5.0941553 3.8756518 -0.27273488 3.454163 9.135719 -7.2608004 2.0903392 15.849779 7.4552164 -0.49271956 11.546212 -0.65246165 -15.457893 4.9868793 -5.278243 -6.253586 1.0867561 -7.6205735 -0.8614453 -3.9573286 0.25839877 12.696147 -4.5887866 -1.7795321 -0.48509732 0.22612908 5.6348586 6.4893503 3.3204088 5.8169274 2.4325888 2.610756 0.640728 -1.5833926 0.36225426 0.6985016 -0.9812441 -9.282734 2.5570607 -3.7096941 9.906328 -5.6228747 2.6561503 8.152432 7.777253 0.21743357 5.473918 5.6268916 -0.94137955 5.371432 -6.652679 -4.711683 -3.4206219 -2.8262622 -1.1714314 -3.5267808 -2.2939475 4.8194466 0.2949924 -1.3155257 2.6098797 2.0154953 1.0465808 4.8992205 3.6883166 -1.2300688 -2.8861122 3.2617354 -2.2809508 -3.644133 -8.540866 11.819318 10.657675 8.098051 -0.71346813 -4.4445124 1.6181488 0.9709477 1.689348 -1.64189 -0.68316567 -3.2905781 11.757575 -4.6198177 -2.8513045 -6.747489 1.5463175 1.1286336 2.6681015 1.9605067 3.0624795 1.0859882 -3.3608966 1.501262 1.0236256 -7.2466307 -7.294258 -2.6034245 4.5584927 3.0881157 -0.94685286 -3.3564532 4.6102824 -0.050380304 -6.6505833 -3.3457003 -6.314701 -2.2321682 4.949136 -4.118788 -0.55150807 -2.7513978 4.406346 8.294792 4.1896615 0.3309974 -4.5025125 -3.6448662 7.724194 -8.464197 5.315238 4.8804207 -6.159593 4.65412 3.236165 -1.1251208 -10.734546 1.2082881 10.75892 5.524219 -3.2871516 -2.9951527 5.2860737 9.274637 -5.969757 -3.960008 -1.9734066 7.712932 12.556198 -9.742866 -2.4500709 2.3029375 -9.445177 0.9963938 7.562767 -4.9150085 -18.174524 6.4098496 -3.5293543 2.8912299 4.3851337 3.9217544 1.6222389 -8.5619545 -2.5322783 2.7394657 -2.4586136 -5.444071 8.734415 -1.9628348 12.185455 7.954258 -2.622125 -5.6972365 0.90575075 5.144818 5.4618664 -4.078623 2.2881637 -2.675045 6.951643 1.0386311 -4.124184 4.527545 6.4179163 -3.9252741 -7.753583 -3.0203078 4.836783 -3.959809 -8.969639 4.0497704 0.43688208 0.97396785 6.07425 -0.7001978 1.4288588 -0.78269744 -5.1453576 1.3459866 4.3093786 -4.7177715 -0.6656289 -0.7360572 0.9528937 -9.16493 3.83748 2.8956184 -3.1973073 -0.54133445 -2.2494388 -3.8926976 6.5428514 0.98110235 -2.0195463 8.46168 0.10933225 -0.023625568 4.736445 1.5978147 -1.3379688 5.8846807 0.4260186 -3.0488267 2.791805 -7.8076158 -5.5920253 -0.659857 -9.1556635 -1.7598715 8.305771 -3.2489665 3.4897597 -5.780268 4.9401183 9.720064 4.5025606 -3.1966639 -4.3430424 -0.80734545 -1.7159648 -0.15963534 -0.41450393 -5.045208 1.6545417 -5.5273747 -3.0342994 -2.4672678 2.1178763 0.36302584 4.2527924 -1.2070322 -3.725783 3.1130733 0.5900653 8.486482 6.35317 0.8902765 -4.6140294 -1.4309685 3.995995 -8.911362 2.10684 -5.720098 -1.4723234 -3.9923556 -7.4397416 1.8668244 -9.334727 0.34988904 1.251416 1.2426746 2.1874778 5.798186 4.710333 -4.419285 -0.23318462 12.081801 9.993135 -3.954315 4.661974 8.416712 3.5098355 -2.284975 -14.796483 -7.3424873 -10.781021 7.204278 6.0945854 -6.650121 1.444675 -1.6469748 9.771471 4.0227623 1.959332 1.864329 11.493309 -2.5914385 1.9473399 -5.738311 2.859373 1.1708776 2.2182925 4.2148075	8-(1,1-dimethylallyl)kaempferide is a 7-hydroxyflavonol that is kaempferide substituted by a 1,1-dimethylallyl group at position 8. It has a role as a plant metabolite. It is a 7-hydroxyflavonol, a monomethoxyflavone and a trihydroxyflavone. It derives from a kaempferide.
21677748	-0.9127085 2.1272705 0.11334328 -3.1673377 -0.57806 -6.1517825 -1.694096 2.1053708 -1.3210739 1.5229682 4.3116827 -4.6246896 1.4454153 3.541954 2.2306252 -0.46371132 0.939036 0.38674906 -6.377198 2.6688933 -4.7181396 -4.950105 -0.92437917 -4.9567533 0.4247293 0.6590952 1.4381273 4.230435 -2.128394 -2.0907187 -1.0797703 -3.1082544 1.5241919 1.7851138 0.66397953 2.217357 0.6096612 1.7473179 0.044402763 2.5120134 -2.3083596 -0.72295773 0.7929731 -2.7026556 -1.014961 -0.45445472 3.4880786 -0.91993713 -0.7708507 4.715082 4.4979854 1.310275 1.65459 2.9944263 0.5195203 0.84107435 -1.9262764 -1.3072522 -1.653194 -0.3045156 -1.8884155 -1.8738936 0.08393516 1.0801846 -0.7164613 0.28317568 1.6428417 -0.1266376 -0.46244073 1.7780002 2.3008697 1.3861685 -1.5809898 0.32566118 -2.7210305 -2.2463589 -3.0123296 2.8053749 2.7709396 3.4724262 -0.46400243 -3.2486873 -0.24343565 -0.76857424 1.0525987 -1.7050104 0.53573185 1.0618832 4.257527 -0.68311274 -0.18018836 -2.745754 -1.0741885 0.34233946 0.2600451 1.6651627 0.877115 0.18427397 -4.908393 0.06383034 1.9942751 -2.3778248 -4.7380013 -3.0388775 2.0373905 -0.32937318 -1.2746307 -1.2042371 1.0884459 -0.24456692 -2.651549 -2.7851791 -2.190516 0.20838487 3.94189 -2.212359 2.0386171 -0.58363754 1.9017582 3.5136776 2.6297963 -0.09122345 -4.2631764 -1.3328745 3.7176015 -3.6398354 2.818259 5.5697517 -1.1447728 0.17828345 3.4029064 0.99353737 -5.0995913 0.0990313 5.3088927 2.8370347 -1.2775599 -2.6476731 5.047776 1.5450908 -1.9543208 -0.6082559 -0.11567977 4.0923824 6.7857647 -5.86003 -0.11847268 0.72835547 -2.8950832 1.3640468 3.8872168 -1.5058824 -7.827217 0.5725689 -1.2141905 1.568258 4.766725 1.6904253 0.5336578 -2.629414 -3.1172552 1.0562116 -0.4774025 -3.65339 3.8780437 -3.045239 7.24605 1.6396854 -1.981646 -1.1503171 -0.7408155 2.8467886 3.008077 -0.91897535 0.61859566 -1.5308424 4.540189 1.8645089 -3.4517105 -2.1085253 4.314413 -1.4635638 -6.034286 -0.26293084 2.8229604 -1.0330333 -3.6257234 1.7317573 0.32916495 2.4924629 4.61449 2.4046228 0.69228256 -1.1441628 -4.212191 0.89905894 1.9888948 0.31381983 -0.74812937 -2.1900663 -1.0451207 -4.0625577 1.8062085 1.8416092 -0.4849757 -0.96133465 0.24307247 -0.21953562 3.6913583 2.1273334 -0.10264853 2.1686742 0.053568028 0.08411054 2.1012096 0.49445087 -3.9013724 0.862474 0.88824713 -2.064757 0.90499055 -2.7420537 -3.1312222 0.84898657 -5.5763955 -0.78701806 2.6324809 -0.2606728 -1.4498177 -1.142762 1.8001328 5.067747 0.059301943 -1.6278485 -0.59972286 -0.5716686 0.06907153 -0.089736894 -0.2925702 -0.9195817 1.2349597 -1.876693 -1.5558382 -0.53027135 2.8214 -1.775166 0.17085725 0.19673875 -1.9670109 1.7580373 2.1322954 4.3933406 0.08869715 2.2984848 -2.8471408 -0.65706736 2.3364093 -4.2889833 0.67563087 -1.9556265 0.8690224 -3.3862164 -1.9661909 0.9973603 -3.4907827 0.75084174 0.83150446 0.7204594 2.5963924 0.8521907 1.4420958 -0.44737095 0.08810182 5.944579 5.921575 -1.0490515 2.564727 1.9814572 -0.119515 -0.36285764 -4.261766 -3.3459814 -3.3857613 2.8617609 5.276565 -2.547379 1.7229618 -0.059183307 4.216596 0.8221657 3.5218618 0.67848825 4.0280266 -2.3004532 -0.047099397 -3.1932206 1.0035032 -1.3820491 2.9846797 1.5161722	3-(3,4-dihydroxyphenyl)lactate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)lactic acid; major species at pH 7.3. It is a conjugate base of a 3-(3,4-dihydroxyphenyl)lactic acid.
66374	2.104063 5.4224296 -2.8022602 -1.5087594 0.041953098 -1.91615 -5.21011 0.8224178 -4.509384 1.9608064 2.1694894 -1.6083905 -0.15957001 3.9545076 0.7525692 -0.68984777 2.268377 1.8347111 -2.3317714 3.5238342 -2.526 1.4404423 -2.1507146 -3.5342705 -1.5864972 0.038877815 -1.4576697 2.7105265 -0.44071317 -1.7717512 -0.24009459 0.6860967 1.4265826 3.4765127 1.5379546 0.43600377 1.9056036 0.31751814 -1.0695384 -1.7150768 -2.6822748 1.2129556 2.9260745 0.27719933 -1.6701181 -0.98142546 4.1602116 -3.3919368 -1.1325364 -1.0514283 2.9156852 -0.4194519 1.7004036 -0.4269117 -2.6081858 0.9172808 -1.0497645 -1.6833543 -3.7839067 -0.772727 1.6598599 -0.11392508 -0.68692034 3.6830122 -1.1456984 0.7581171 -1.9770974 0.9123598 -1.6616488 0.2725964 -1.6246753 3.867586 -1.844203 -2.116306 0.097399175 -1.6980098 -2.1070733 5.196608 4.4476104 3.792716 0.83680296 -3.107295 1.8861967 3.3506346 -0.66718817 -2.0130267 2.2510934 -1.9831398 6.6875157 -2.9756773 -1.6981885 -5.273274 -1.7704661 0.6596991 -2.6314967 3.408932 -2.4995894 -1.2072386 -3.266068 0.26821333 0.27343607 -5.460477 -3.146817 -1.9237809 4.778932 0.7974391 -0.3684703 -2.7414796 -0.819494 2.9232898 -0.4705522 -2.203783 -2.619055 -2.2097461 5.6197 -3.772684 1.8225906 0.7396087 0.9660568 3.186775 0.52812827 -1.8842258 -3.3184972 0.8347474 5.8317137 -5.6277957 4.8540053 3.116165 1.0407646 1.8812336 2.0833282 -0.88002634 -6.3376036 2.6967444 5.4286003 1.1509955 0.5260017 -2.6202712 -0.46817708 2.2932203 -1.2817818 0.65191627 1.5749416 2.9868803 5.058783 -0.9043835 -2.8322701 4.0344005 -3.9952738 2.0264237 4.644341 -2.4404368 -4.3523817 0.52158725 -1.9837556 -1.5620488 2.108149 0.12159622 1.139059 -6.1394534 -0.8062993 -1.5790863 -5.9655027 -0.20692384 -0.0023551583 -2.763177 7.5006223 2.5487106 -0.77533436 -2.833599 -2.56768 -2.066772 4.870344 -0.8937651 2.8287203 -2.2724426 0.5866618 1.0663521 -3.608639 1.586434 3.8701682 0.2677527 -2.9334085 -1.2207044 3.108562 -0.5009438 -2.2831645 1.4309266 -1.567142 0.034953363 6.782634 -1.5876925 0.84488523 -2.356208 -3.035849 -1.0255877 1.9762183 -0.47414756 -0.1957284 0.5632822 4.1683855 -4.351708 1.2998424 1.5138731 1.6481866 1.8605891 0.8847153 -2.2902842 1.9774616 2.8495412 1.6165202 3.9011114 2.1307263 1.9427977 4.7583933 2.1017914 -0.10826113 -0.64532703 -2.6203768 -0.80647415 5.0147986 -7.7626266 -1.9646643 -4.3320374 -4.99839 -1.6463834 2.561492 -3.1901467 -0.30865777 -0.928404 0.0048788767 3.3468795 3.1491404 -0.58558315 -0.067583136 0.85475713 -2.4688988 1.2857281 1.1540704 -1.1579176 0.68785644 -5.750724 -4.1409464 0.7662373 -3.1317532 -1.7853168 1.6830614 0.9516871 -3.234809 1.1483477 3.3909576 4.64958 3.2994318 -0.15378675 -2.3563457 1.9511775 3.9445028 -3.4578092 0.035233982 -5.2484636 -3.2807457 -0.7313911 -5.19236 2.2865062 -4.95006 -2.6517208 -2.6053004 0.66548944 1.7104175 4.350641 -0.51853985 0.032859936 0.6751101 4.176146 6.2687726 -4.5132985 0.8556461 1.7113086 -3.6355257 -2.033006 -4.472792 -4.2704606 -3.2422001 3.7760582 1.3667487 -2.7483609 1.2977604 -0.12356634 1.8792889 -1.1238846 0.81653535 -1.769392 4.9517026 -1.4276594 1.3470042 -4.54598 1.2118925 0.3179145 -0.53799295 1.7852479	Dexamisole is a 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has R configuration. It has a role as an antidepressant. It is an enantiomer of a levamisole.
56834380	4.0545497 4.5640364 -5.0538826 -1.1096559 -5.104 -1.9634883 -7.313283 -0.78427297 0.7085815 6.37411 2.9864547 -4.5528693 0.6809621 14.009345 3.1653872 -1.4754049 7.3474555 -1.8187823 -7.1540446 6.707326 -6.031837 -6.6976004 -7.3824825 -0.63651234 -5.8477764 1.4049125 -0.89923227 12.239931 -0.5487349 -5.032893 2.5261655 -2.0938976 -0.86459756 6.3452225 8.89099 0.66066414 0.87556183 2.5525777 -4.040212 -0.98028994 -2.0436385 3.8335478 9.244605 -3.757158 -0.08697361 -6.7981524 4.1140976 -4.5533466 -0.7253841 4.3339653 7.70754 -4.52376 4.417486 0.8320134 0.7895793 5.404542 0.13476269 0.78136516 -1.951854 -0.4786613 4.5862966 -6.316846 -3.5037825 8.79344 -2.342457 -1.621096 1.6533594 6.323189 -0.10213408 -0.8070181 -2.6761277 3.5100634 -4.649008 -3.9656537 3.4273443 -3.2840378 -1.9450765 9.973232 5.6605716 7.932162 -1.9403825 -0.4876554 2.8663425 6.8362727 3.0162003 -6.168222 2.7649548 -6.02509 13.036605 -6.2729015 0.42007738 -1.2245272 -1.6979856 0.84928983 -2.4232073 5.646988 -1.5187922 2.8582556 -4.5101347 -1.7711625 -0.17293262 -9.935992 -6.369717 0.10606778 6.0810585 2.0252478 -1.9066468 -6.660068 -3.8501945 3.4811993 -3.45661 -1.0153128 -1.9344113 -0.9628711 5.9451942 -2.2748084 1.7437865 -1.0982846 5.481204 4.983788 2.1073205 1.2672694 -2.5866828 -0.84310055 7.217383 -10.534254 9.513023 2.3797023 -2.129328 7.1162148 6.8531904 2.2948506 -9.679769 1.945443 9.1793585 3.2442768 2.6413844 4.758959 4.9724364 7.616669 -3.4682841 -1.1253879 -3.286793 3.2475147 2.0864553 -5.7082167 -3.756427 2.8068674 -4.246237 0.008329332 -1.7655289 -4.6710196 -10.151663 4.0214024 1.4252285 -3.5303857 3.9210181 3.3507366 1.9118363 -5.246889 -3.8748105 0.9549411 -5.11651 -3.790461 -2.802973 -1.4861553 6.863272 3.6343734 -5.1615934 -3.5454264 -0.85930955 4.513654 2.1625347 1.514388 -1.602131 -3.147405 -0.9954997 6.422676 -1.3072131 2.460714 1.5052242 4.0826244 -4.607009 -2.1782968 4.145976 -2.690784 -6.5988865 5.0242796 1.2408489 3.5153036 4.42486 3.4273627 1.7540519 -3.2858732 0.6767661 -1.0680785 4.7610226 -1.1030774 2.581445 3.8746543 2.6994667 -3.765585 3.266227 7.2589793 1.5373247 3.6505969 3.2653818 -4.145902 2.7866483 4.12721 1.3546196 0.42926237 -1.3523028 -3.0030353 0.8580876 2.6504095 -0.6931862 -0.5851289 -0.6508001 -1.6191026 4.0630116 -7.545921 -2.841378 -0.13402504 -3.54089 -5.582181 -0.1996404 -0.6702252 -0.34039977 1.549221 3.155114 3.0612814 6.2059107 -5.3770504 3.9548788 1.6270219 1.9327421 0.47527176 -0.06819474 -6.9224935 -4.940516 -3.3362362 -4.2520685 1.205906 -3.6510193 -2.7347653 0.55503166 2.1388032 -4.1986384 -6.946144 1.7078645 4.398537 1.7791343 2.0256712 1.0295169 3.8329515 5.5839157 -3.2356024 1.4347385 -0.99314815 -5.9383945 1.9397907 -7.1239195 -0.0899443 -6.9145293 -3.21101 1.0845523 -2.0770123 1.7265865 2.6710968 0.31805104 -1.9067967 -3.441354 5.9812202 4.674016 -6.726904 2.4998612 3.5515022 -1.0760541 -4.9183135 -11.004412 -1.9139253 -3.8327641 6.4139895 4.222056 -5.974264 -7.7846375 1.3432634 5.1552105 2.7539196 0.27873346 -0.47504213 10.613489 -1.971527 -3.261097 -10.781397 3.0541918 -3.4513242 -3.1689968 6.6489735	Rel-(-)-(1R,4R,10R)-4-methoxycembra-2E,7E,11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a methoxy group at position 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, an ether and a macrocycle.
14605576	5.9565144 6.720399 -1.6372281 -1.4121287 -5.6376204 -4.4701757 -4.43407 -3.083381 2.3232415 4.827665 5.2870436 -3.5237968 -1.7810069 7.987274 -0.24827746 0.98253244 13.779286 -1.0989081 -8.554327 5.2322745 -3.2579632 -9.158642 -7.419784 0.49032393 -6.718565 0.026421204 -1.0532788 10.642185 1.3854977 -2.7594059 1.2807893 0.5626993 0.26532936 7.2784543 9.085766 -1.5598161 -0.76498884 4.2114043 -1.8354933 -0.29591766 -6.4901795 2.6485596 11.793303 -3.294306 -1.750091 -4.4150515 0.3313758 -2.0179043 -4.0269003 1.401846 7.7269177 -2.9028003 3.6628268 2.4649608 2.1736379 10.9057865 -2.096177 6.1349564 -1.3832499 -0.61564773 7.469503 -5.619576 -4.1325936 12.696207 -3.223708 -1.5481668 5.174454 4.5238414 3.3043077 -1.3528076 -3.8886855 2.3846307 -5.8421106 -2.7695265 3.4955847 -3.9918609 -0.44813 9.904929 5.0275764 6.4322066 -3.057711 -2.8183289 0.1544476 8.603176 2.8261123 -6.867819 2.8611841 -3.3179154 9.859166 -3.1633396 3.5937626 -1.0332831 -5.674541 2.5337787 -5.5459604 3.939011 0.74476284 1.5620478 -5.2438173 -2.347211 5.1050787 -8.639915 -8.612728 0.45101827 7.1104326 5.3118043 -4.7781963 -6.1141644 -4.6378355 8.014728 -5.303998 3.0920455 5.0968657 -0.26363453 6.7363873 -5.2197714 -1.262631 -2.8600404 7.1229234 5.3171954 0.66527236 0.7658627 -4.9071116 -3.1656532 8.117733 -8.81941 8.472454 1.908135 -2.4349601 6.6506367 0.7837057 0.24950238 -10.425396 4.1104264 12.591286 3.695598 5.016004 3.244758 8.605318 6.010993 -1.813739 -2.0685353 1.4975326 3.9833531 2.4813936 -5.0921936 -6.9488883 6.4160666 -4.4659863 -2.0514364 -3.708947 0.13843638 -5.9266276 3.2554586 5.052973 -1.1295929 6.39851 3.708028 3.0385687 -3.9298012 -5.153654 1.1760138 -4.217448 -2.0869544 -9.246981 -2.4836013 13.211585 3.0216243 -6.3055325 -5.691325 -2.8044386 3.795786 2.9845815 -1.7565398 -2.3049743 -3.9539201 0.5623961 4.1201015 -0.5744237 5.189502 -3.0587077 3.9430072 -6.901952 -0.9457756 4.371081 -0.22655585 -6.4104943 1.8469164 4.9452577 0.7154613 8.46689 4.312919 3.9774606 -4.566607 1.4100394 1.026683 9.218195 -1.256944 2.177257 3.4530296 1.8055354 0.0049437582 3.7002954 8.937372 2.9620926 2.0578616 5.2116327 -1.459793 3.027325 5.408111 1.0366721 0.71887124 -2.9633625 -7.2414794 5.266593 2.0691397 -1.3005224 -4.401559 0.7466817 3.9989555 5.284254 -6.284871 -3.4233625 0.59295833 -1.5728757 -7.8342295 -2.4702094 -1.2792032 0.7966994 5.0324717 0.43559307 1.1233122 4.932249 -1.9010122 1.5104939 4.859717 2.5734284 0.7108203 -2.6585765 -7.240711 -3.5764549 -2.9495451 -6.998975 2.9439528 -5.9533896 -5.3656435 0.6811168 4.050111 -4.7583766 -6.656433 3.6414516 1.8369536 -3.0355954 2.6431153 1.0465152 8.442985 6.3287024 -4.06006 1.5695486 -0.5910492 -7.2486467 -0.08894855 -3.3007438 -0.48132634 -5.9301667 -6.0279055 2.7318668 -1.5395077 4.675226 -2.0768433 -0.61346084 -0.48252258 -2.136454 8.668459 5.806003 -1.7511779 -1.717923 3.2260303 -4.1367326 -4.834071 -11.676776 -5.025406 -2.1398675 1.8759198 -1.1314648 -5.952661 -10.708253 -0.8958606 7.1693797 1.4951056 4.591377 -3.5738685 12.59345 3.3722448 -2.1962776 -11.289291 3.821853 -4.24095 2.1900988 7.6191535	3beta-chloro-gibberellin A9 is a halo-gibberellin that is gibberellin A9 carrying a chloro substituent at position 3beta (2beta using gibbane skeletal numbering). It derives from a gibberellin A9.
67946	-0.08109617 1.7484753 -0.0143822245 -0.39631248 -1.3416579 -2.3989897 -0.5949248 0.8244894 -1.0267737 1.5709466 0.3889176 -1.6878082 0.034009054 -0.75085676 -0.93811214 -0.7564075 1.2333564 -0.19069815 -2.4735272 1.9069693 -1.8755084 -2.354809 -0.28772843 -2.8190928 -1.4027768 0.7989588 1.3690417 1.5187078 -0.65611774 -2.0245633 -1.620209 -0.5989672 0.8211097 2.4852364 0.28988746 1.8708472 0.7855769 1.9640845 0.1768297 3.2158754 -1.765738 0.8898466 0.45506176 -0.037391752 -2.316842 0.77222157 0.29759797 -0.13088104 -1.0752416 0.25930098 2.225576 1.3421066 0.37251586 1.0357516 1.2435768 0.9938109 0.8387016 -0.63000625 0.3103838 -0.7815607 0.5680384 -1.3722653 0.58446914 0.9521431 -1.743832 1.1943716 1.3004801 0.5222236 1.056814 0.92689466 1.0217525 2.3692825 -2.0625753 0.011949606 -0.9568483 -1.764926 -1.1401407 -0.27563927 0.8940932 1.0057188 -1.058629 -2.0215933 -0.4906485 0.9904924 1.701728 -2.145859 -0.5601598 1.6548154 1.339111 0.18518835 -0.8605317 -0.5664704 0.85661817 1.969487 -0.8291309 0.4399175 1.3714591 -1.8155009 -1.6570144 -0.2589023 1.5730717 -0.32930556 -1.1983075 -1.4874618 -1.1789613 -0.38464782 -1.6385099 0.6783804 -0.30077252 2.152091 -0.12737334 -0.5487651 -1.5213038 -0.20538917 -0.031543486 -0.61182183 0.40832242 1.9855739 0.31128654 1.1146901 0.332164 -0.56408775 -1.4560733 -1.0803949 -0.5593217 -0.81253237 2.7959516 2.536404 -0.6433691 0.8684033 2.2024722 0.20299514 -2.9714768 1.4148808 2.3779871 0.8102613 -0.1017237 0.045571566 3.4968882 0.041891724 -0.28392333 0.38536045 -0.43461144 2.5274243 2.9813733 -4.0169373 -1.2817587 1.4771178 -0.07278283 0.8564854 0.04022579 -1.2067528 -1.1943766 0.34751695 0.30132887 0.6187954 3.5289142 1.5781494 1.7419801 -0.4457739 -3.055274 0.55995274 -0.09156058 -1.2397861 -0.68124276 -2.302607 3.8603156 1.2348957 -2.253754 0.3474917 -0.50699055 0.8030691 2.3133645 0.48628896 0.77117014 -0.8746284 3.4530838 2.308149 -1.2794732 -1.9561615 2.36126 -0.6830913 -2.5161734 0.30625987 1.5958819 0.82209015 -2.9080274 0.55878764 1.0846581 0.6949041 2.851025 2.1604562 1.4349475 -1.7069033 -0.6924297 0.27164832 2.300091 0.8954132 0.03508451 0.043638892 -2.5153155 -0.27510014 0.07948627 1.7256038 -0.8994229 -0.75081503 1.1677243 0.41488588 1.9890685 1.7552642 0.6469698 0.89108294 1.0730557 -0.11627186 3.0922928 0.13001269 -2.8447094 -0.7468124 1.2781582 -0.2756575 0.10399703 1.6134076 -2.1594312 0.7499011 -3.2310596 0.18725494 -0.5892059 2.1070642 -0.8453586 1.0282845 1.21128 2.5524402 -1.7101895 -1.3232014 0.531402 0.9088401 0.8478768 -0.120358735 -1.5127927 -0.8353404 0.35423 0.59130746 -0.81299454 0.93093324 0.30018076 -2.5478566 0.15154724 0.5542869 -2.3538992 -0.63314694 2.39983 1.1112351 -0.15237834 0.789608 -1.3558801 -0.16136418 1.8726124 -1.1380012 0.8134491 -0.9804852 -0.23432872 -2.479586 -0.45731756 -0.96193194 -0.8268769 -0.23483077 1.4218494 -0.4010916 0.8847013 -1.7818607 -0.45913514 1.1560627 1.3553643 1.5744821 2.3866541 -0.5499469 -1.4226849 -1.2397928 -1.3821197 -0.67391795 -1.8492523 0.83373517 0.38481683 -0.5073298 0.45602566 -0.42717773 0.2669585 0.33994025 0.15643765 0.38431263 3.2809393 -0.76577634 1.1301832 -0.88342345 -0.04409924 -1.8848805 0.73781663 0.6236436 2.448249 1.6886325	3-fluoropyruvic acid is a pyruvic acid derivative having a 3-fluoro substituent. It is a 2-oxo monocarboxylic acid and an organofluorine compound. It derives from a pyruvic acid. It is a conjugate acid of a 3-fluoropyruvate.
15951529	-3.4062433 5.8563566 -6.1828504 -0.52202934 1.2841723 -3.6530657 -10.48133 2.7863398 -1.7139854 3.9878943 9.583198 -7.9658003 0.50824064 10.442084 -1.5800947 -2.7904637 10.161226 -0.66143376 -16.05367 8.53706 -8.471556 -1.8985157 -1.084001 -8.272458 -3.609304 -2.9392262 1.8714029 7.156435 -0.44424546 -7.87165 -1.8547113 0.5397565 4.2510085 10.488319 0.005388826 5.2564864 10.931854 2.7876358 0.058775857 -2.9079309 -3.717077 2.1652133 1.9927034 -6.1049814 -7.695698 -3.359588 10.03727 -6.545684 -0.21063276 -0.43529966 11.138123 3.7883296 5.6062145 4.1035495 -5.115385 1.9558611 -1.1763824 -8.4641075 -5.986891 -3.9246953 3.8658507 0.9217132 0.7639817 3.6266398 -2.182271 3.2117758 3.5995028 3.0836139 -0.07182033 5.6229773 -1.7391073 4.0796404 -3.432557 0.45736164 -5.980343 -2.3180132 -1.7403004 4.1237087 15.011051 8.071885 6.1164374 -5.14863 -0.31604937 6.3864956 0.119661525 -5.9104934 2.241015 -0.5716748 12.915993 -2.622968 -7.848463 -11.873431 0.63234067 1.8094461 -0.06408699 3.9473846 6.2490582 -2.6507297 -8.371948 4.680456 1.9203477 -4.496499 -3.1933925 0.030217811 0.87847066 5.043338 2.0742946 -1.0506177 -1.7097481 8.924748 -5.5865436 -2.1589339 -2.943482 -5.886076 3.1647618 -4.7707615 -1.332919 2.5779877 0.76305073 7.3814855 5.1251197 -8.43508 -6.709083 -2.969662 6.5157437 -7.009788 13.347083 7.6390753 2.1953723 8.089452 8.276478 -4.6544795 -15.336043 7.1152697 11.297548 4.276883 -0.7586974 -5.6776814 3.743079 8.243508 -1.0479583 0.95006925 5.431162 6.7305856 11.892249 -11.8076935 -9.585237 8.933717 -8.960343 1.1338242 6.2999964 -9.579193 -10.360514 5.7311487 -2.0542853 -4.14479 5.1703763 4.6793423 -0.56562954 -6.7692633 0.6389462 -3.187933 -8.557046 0.40250117 1.4156556 -7.9364963 17.460918 4.1321096 -7.1959977 -6.9272094 -3.590654 -2.653104 14.392729 -2.9845643 9.372349 -8.278313 8.2919235 0.2177621 -5.7872405 4.087353 11.205087 1.0726782 -2.1669219 -3.411492 8.15493 -0.5688087 -13.782658 5.882561 2.2680874 2.1789265 16.871279 -0.9124102 -2.3498616 -8.048858 -2.4711828 -3.3122213 3.695036 -2.1662354 -0.06350807 2.8820162 5.2548866 -6.4374704 1.6886039 2.9457173 -1.9326608 3.4320514 -0.33851513 -6.155705 9.639707 3.5295103 -2.7719765 11.410306 4.327827 6.031949 11.900557 5.2766747 -5.462304 8.244303 -6.6432376 -1.2871945 8.2379465 -13.180044 -10.307074 -8.171325 -9.772685 0.22667009 6.773181 -4.3483253 4.1156187 -2.0646904 3.7027793 18.333172 0.96499217 -3.5031645 -2.716318 3.8662035 -4.6949763 4.074757 2.7786617 -2.0434895 3.8102453 -7.153111 -5.5688086 5.6225343 -2.893494 -3.4105608 9.649739 4.1827497 -11.580009 2.5784156 5.2984104 11.394432 14.137601 -1.0280597 -11.996795 1.8227614 5.2281857 -8.945746 3.444941 -8.790432 -2.9874494 -0.7532692 -8.989027 2.036447 -10.106637 -4.6804533 1.6578434 2.1009138 4.3362203 2.3836513 7.9364243 -2.951322 4.446486 13.413875 17.980768 -9.869096 4.8607 8.848233 -2.2031987 -3.571269 -14.688103 -7.4829297 -12.676877 8.51206 6.556297 -1.950513 -1.8820556 -4.41621 3.2956247 2.4606092 7.01169 2.4791393 13.139928 -5.5564003 3.7142932 -11.774247 1.4106476 8.860295 3.64848 6.398862	Enzalutamide is a benzamide obtained by formal condensation of the carboxy group of 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzoic acid with methylamine. Used for the treatment of of metastatic castration-resistant prostate cancer. It has a role as an antineoplastic agent and an androgen antagonist. It is a member of benzamides, an imidazolidinone, a thiocarbonyl compound, a nitrile, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.
92110	6.722846 4.364474 -0.8095971 -5.2364397 -7.2453804 -3.5476866 -3.8172452 -1.8146963 1.8051827 9.824181 10.526608 -9.97387 -1.9637684 12.5768585 3.3804934 -1.2001246 13.758966 -3.7299562 -10.575774 2.456234 -4.7507496 -11.677301 -8.95044 -0.9097483 -10.985974 2.734697 0.28539968 19.987797 -1.3460871 -7.4584284 3.0275626 3.3760004 -2.7152653 6.6692586 14.128219 -0.25587654 -2.3898332 5.252432 -6.0823655 -0.33873817 -4.9147596 2.3438861 14.395836 -5.315546 -5.285186 -1.3878754 1.3774884 -0.04147019 -2.3020556 4.97558 7.185632 -6.55639 5.0817213 1.9113566 2.9053948 9.792484 -0.38752714 9.22265 -1.6978294 -3.8931956 9.659117 -10.806769 -1.6342599 17.476377 -5.2477307 -2.6247594 4.4282794 2.9386704 4.574669 -5.428334 -6.733858 1.1385098 -11.513996 -1.5902536 4.7568297 -4.295716 -0.38301492 12.805435 4.8318453 3.5608573 -4.802902 -1.0690175 -2.4186537 10.523432 3.7067568 -7.3314238 4.5500927 -6.6816993 13.848801 -3.4399753 5.4992228 -2.8632476 -3.3537936 1.6612502 -1.658671 6.9220757 0.19360572 4.8091197 -5.662669 -2.816781 3.0351431 -9.941468 -8.151188 2.320681 5.0021205 8.212643 -8.612501 -9.308558 -4.0234103 11.296555 -10.034638 6.3550854 2.1460984 -1.6642563 7.1774163 -7.0506964 -1.6743869 -1.2453294 7.581599 12.361771 4.715648 5.878071 -1.7601371 -0.5976025 9.5601225 -15.584258 11.6895075 5.8363667 -4.785897 10.085485 2.7412136 0.60421056 -12.526484 2.9649272 10.218664 2.7956321 4.368455 4.8111496 14.973946 7.9223475 -9.541849 -0.09175235 2.254906 6.4525127 1.5069243 -11.784352 -8.80451 5.807698 -6.792034 -1.2194529 -8.83212 -3.070332 -9.2597475 6.16817 8.228298 -2.2875915 4.183599 7.3671727 11.7316 -4.7117543 -6.9068666 2.7971365 -6.425925 -6.688292 -14.467636 0.56936026 10.081661 3.6106908 -7.3293886 -4.184456 1.7154632 9.807484 -0.9163885 2.061241 -5.4263935 -4.986074 0.4081449 10.641907 -5.778734 -1.1917391 -5.552317 6.6418114 -8.915007 0.3783965 7.750188 2.65063 -5.103537 1.6521533 4.426728 3.3904862 7.898617 8.274025 6.2886834 -9.150302 6.58986 1.7154882 9.843853 -0.71661896 3.5968683 5.3300333 4.030293 5.319567 6.6674404 10.628553 4.801092 4.213716 7.987064 -1.7885375 3.6237266 6.0564375 -0.8573083 -2.3658767 -8.86854 -10.844908 3.1784444 1.9876612 2.1518693 -3.5681405 2.7609 3.6018317 6.229107 -4.333406 -6.657214 -0.258716 -0.9532956 -8.810978 -5.6051493 3.3940773 0.2712183 10.275869 -1.2267315 0.5189699 2.893089 -4.196111 3.9982722 3.3837442 4.1759458 -1.2048604 -4.080851 -12.716662 -6.5591464 1.6807827 -5.423188 2.3049672 -8.263757 -0.031787783 -2.5562558 6.4452677 -5.91534 -4.0730705 2.623879 0.84008497 -2.3599527 3.667312 0.31116152 9.7384615 5.670221 -3.7788324 1.4817855 1.0234262 -9.354799 0.5584309 -7.231143 1.7799948 -3.2029202 -3.322885 2.99294 0.091617376 7.08916 -4.082869 -1.0284055 -4.358224 -4.9189663 11.326158 8.5259075 0.12033446 -3.1145957 3.4755456 -1.7506772 -7.147793 -14.356646 -1.00109 -2.0258482 0.08093241 0.95976174 -6.8191414 -14.273529 -0.37353894 12.625227 6.27176 7.7744765 -1.4609156 16.486862 3.178351 -6.4424996 -16.068594 0.7829125 -2.810544 3.0876477 6.552442	Cycloartenol is a pentacyclic triterpenoid, a 3beta-sterol and a member of phytosterols. It has a role as a plant metabolite. It derives from a hydride of a lanostane.
14314168	4.696503 7.1275473 -1.0548906 -6.202011 -8.156866 -10.375641 -8.943374 0.9656779 4.959921 7.0141335 10.591236 -6.846515 0.6054766 8.920443 2.1813247 -0.60894006 10.082829 -0.90077615 -16.367088 4.8676786 -3.4498763 -16.16914 -11.325005 -2.8982544 -10.797036 -3.0512671 -0.36349094 18.461157 -0.57557344 -9.0256405 4.373073 -5.084892 -4.172373 6.658792 13.588508 0.5501076 -1.5240614 9.592712 -1.1913465 -1.3914113 -6.322447 5.954408 9.410389 -7.694411 -2.6692064 -7.378302 0.13653624 0.4687314 -1.1724511 9.250159 12.259104 -6.355211 5.3893657 2.321943 5.6273108 4.6475754 -2.5682502 4.6260576 -3.1704714 -0.9080191 4.2307796 -9.711473 -1.9065863 18.834093 -4.313421 2.0493345 8.172636 1.8419199 5.7052097 0.23823673 -5.451512 3.2833936 -11.258677 1.8830851 0.4640318 -1.3133819 -10.166156 16.3377 4.045007 10.28275 -9.636352 -0.5425543 2.3602812 10.837723 1.4980438 -10.679591 6.920901 -3.3154714 21.232025 -5.5365543 0.72244245 -0.5659359 -3.674587 2.1023583 -6.9475856 5.1386304 4.4383287 3.1162179 -3.3252516 -4.5965366 4.9753613 -10.176017 -11.193715 -4.042296 4.690651 4.597943 -4.433641 -12.224302 -5.199976 11.715778 -6.6240277 -1.1004016 -1.9326023 -0.9607319 11.674667 -4.184663 -2.2565515 3.5580254 8.732333 8.93302 2.732029 2.5006855 -5.0928326 -1.5943415 7.764892 -18.364874 16.411388 9.238733 -1.9076651 9.647634 7.5227127 3.7575374 -14.618488 9.276094 16.327572 5.253205 2.801078 4.0843296 15.106448 9.444702 -3.6687558 0.49820456 -4.727373 3.2984319 5.755571 -15.719983 -5.53409 6.5894427 -7.4983435 -2.1917708 -3.701653 1.2710446 -13.713212 4.992008 5.141281 0.11797481 9.795755 8.49605 12.011349 -6.306871 -12.072137 2.7587082 -4.058907 -9.647793 -6.49523 -2.7936106 19.370564 9.316642 -14.218635 -0.24734461 4.853448 12.517288 0.61527264 5.324547 -7.9702625 -5.0487633 5.622881 11.182768 -6.58278 -4.4627056 -2.452964 3.5551128 -14.292966 -0.026093885 3.302379 1.0687642 -8.327995 5.767818 3.432276 3.4209049 8.375262 9.469695 2.397487 -3.1705484 6.6766267 -2.8559442 11.317302 0.872548 1.5326554 5.9250784 -1.8006109 -0.08300583 3.690654 12.476983 2.9129977 2.3561864 8.231688 1.0469954 5.028529 8.099497 2.5271525 -4.4215126 -2.080887 -9.836994 0.20164177 5.5466723 -1.7206169 -3.3786013 3.0003655 4.673065 3.3316908 -2.859232 -6.6680584 3.7157273 -6.7061524 -5.3811827 -4.2083626 5.053085 1.9438919 5.932579 3.96223 4.142252 3.37457 -5.2337155 4.574777 5.246923 5.2176523 -0.35337463 -7.13893 -8.266574 -4.99909 2.788601 -5.090591 1.8075299 -1.0527178 -5.9324665 -1.1402352 1.6719909 -8.788355 -7.6293836 5.0455713 1.727671 -2.419131 1.5942861 -1.3831882 4.1910467 1.6106563 -4.332652 2.1601858 2.3312173 -4.61482 -2.2286952 -2.5922997 -1.1375382 -1.6727823 -1.6274791 -0.6041143 -0.28220218 6.308942 -3.1467943 1.4602677 -5.3153834 -1.2411864 8.457964 11.715602 -1.6052856 -2.8149333 -0.73478544 -2.2664518 -2.863727 -13.360715 -3.658862 -3.0001085 6.816253 3.7962067 -5.334818 -6.570945 -3.5654113 7.974423 3.4859633 8.747353 0.8127029 16.12002 -0.90542805 -3.1898332 -19.17944 1.1629512 -3.777669 1.7610248 9.384367	Ajugamarin B1 is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide and a spiro-epoxide.
16048611	-0.70433164 6.2581096 1.2738824 -1.1763885 1.669697 -10.887215 1.4932836 4.081286 2.8060625 3.6089675 3.3033075 -3.7125213 -2.3187335 1.7238278 1.2388134 -2.5121531 3.188283 -2.0980794 -13.239316 7.3409395 -5.636037 -9.885442 -7.5162086 -3.8347847 -5.9952855 2.455051 2.5849216 3.4875677 -0.8342739 -5.0629272 0.061637476 -1.0624828 2.552411 5.837969 9.384259 3.7798383 0.0028871149 6.4550223 1.0296944 1.592823 -5.9643908 1.6333461 -1.7748852 0.0069442242 -5.8256893 1.2849047 2.064285 1.631205 -1.7948682 7.6728926 6.3724647 -0.51096314 5.4214954 2.317371 8.472174 -1.176986 -1.6604041 3.2615705 -3.5928211 -2.9877913 3.2417889 -3.1372929 4.33217 4.896378 -3.8717923 2.6963575 2.4359024 2.5041544 1.7608899 -2.923911 1.1025163 4.291557 -8.046 3.078122 -0.5371961 -0.8530489 -8.691191 4.7174306 -0.37272638 2.9719512 -5.445145 -5.7961016 -2.8503013 2.1089666 1.5112084 -1.9993474 4.0861955 1.674721 4.81056 -1.6251531 -1.9934033 0.8405924 1.5501919 3.4546402 -1.7579732 -1.0070176 6.6343994 -0.96052295 0.93815273 -1.585832 5.915936 2.0694938 -8.007469 -1.6976396 2.2635927 -1.2620921 0.030546682 -0.5211375 2.474144 4.3120594 -6.2873507 0.065346576 -1.2825006 -0.19762221 5.917814 -4.169074 -1.2281446 1.9790553 3.8889053 4.4840407 5.765995 0.39501062 -8.272686 -1.3875698 3.8598793 -9.090622 10.520958 5.597719 -4.9047346 5.601492 3.1269789 3.2373772 -6.9499516 9.276937 11.111948 -0.3212371 4.173999 -2.3203704 10.755695 6.4780593 -0.29737747 -0.8354007 1.2584745 4.515077 11.215915 -5.9097104 -3.4680495 10.817135 -8.066142 0.92041886 6.6551313 1.2566513 -7.5770173 1.08815 -0.8867023 2.762797 10.423204 5.696771 10.109528 -4.259034 -9.972848 0.94117343 -7.2939544 -0.9558177 3.9928026 -3.677504 13.809771 4.183321 -6.8340554 -1.5485958 3.1252549 6.078834 5.890544 -1.6500648 -1.5003753 -0.7350302 9.103627 5.6146283 -0.5613148 -1.3163822 -2.7831843 -0.32886714 -4.653899 0.77801293 2.9861577 -0.9748621 2.1419423 -4.5329866 1.2537718 -1.0937774 5.323435 4.11281 2.608359 0.53095233 -0.98148793 4.3293443 2.5522375 0.5992575 -1.0218589 0.12368901 -4.3677626 -3.0075786 4.8707986 6.931672 2.0392792 0.5770032 0.23562624 1.532771 2.1578772 5.1661687 1.8362343 -0.30332464 -2.059352 -1.7023948 -1.3325284 3.2317474 -2.7391028 0.85464245 4.5470905 -2.1128333 -2.4498825 0.71137613 -2.0713594 4.942076 -2.5204716 -4.0264 -4.827463 1.5018451 -1.0543896 1.677701 -1.4697344 1.365313 -2.0217628 1.1510018 -1.4449763 -0.14585447 5.6800528 -2.142037 -4.8647943 -2.54318 -0.53418434 -0.55445606 -0.7034278 -1.8098199 5.594849 0.11768137 -1.389013 -3.3202868 -1.0747181 0.11038165 4.1453366 2.1810102 -0.94092584 2.7534084 1.2982546 3.280873 1.6950788 -8.2754545 -2.2122128 0.81156045 -2.620011 -4.2141438 -0.0956427 -1.2359449 1.7071682 -2.100034 5.118547 2.401214 4.9955077 -1.5629249 -0.276792 1.6493522 3.659919 -2.2952416 7.1753955 6.601592 -0.9535266 -5.1193295 2.6376648 2.6970363 -0.20723672 -2.4664063 -1.3842807 0.2631555 5.075106 -5.265723 -0.39061373 -1.7760353 5.414346 0.0889314 4.4278693 -5.792139 7.1823015 -1.2466356 1.0205735 -6.2445717 -2.5891104 0.78731495 4.6596127 4.007599	N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide is a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. It is a conjugate acid of a N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-).
5320318	-1.8113406 1.6503783 -2.4671276 -2.8816547 -1.4793959 -4.6690235 -3.6392117 3.2238154 -1.4064313 2.6013577 5.0565267 -5.2145653 2.2588663 7.702404 4.4544983 -2.264839 3.7221303 -0.11270051 -9.564162 0.14580604 -2.2894456 -4.174179 -0.32092857 -5.457643 0.6172008 -2.330306 0.07684886 8.476047 -2.6287997 -2.397859 -1.2676443 -1.2250904 3.1468616 1.3492006 1.634964 3.8319018 1.5649092 1.5721192 0.6711581 -1.4083244 1.3225836 0.50925773 0.5907234 -5.9377856 -0.992008 -1.0690887 5.559627 -2.3282886 0.97527903 4.771847 4.9170103 -0.3804351 3.8753748 4.841449 -0.07862884 0.21415631 -4.996414 -4.7003756 -2.8193188 -1.5712302 -0.25841424 -1.6360487 -0.60274166 2.6202433 -2.1945906 1.1860697 1.7251413 0.46223596 1.4148908 2.4369671 2.7079744 -0.55074334 -2.3116822 1.3025982 -1.8197912 -1.7767668 -4.583331 6.1803107 5.4100146 2.4389412 -0.6043787 -2.9160476 0.50171024 -0.3393466 0.44458437 -0.873033 0.39612064 -1.9036939 5.4533277 -1.7257708 -1.3733889 -3.8718305 1.8261888 0.008718431 0.83183855 1.164466 1.7215225 0.31427902 -2.6540587 -1.0365925 -0.9610524 -4.2205014 -5.51121 -2.5613718 2.102614 2.2520907 0.18677734 -2.2062356 2.9233923 -0.85156584 -3.4046433 -1.159075 -4.272103 -1.2006512 3.6840367 -4.0431604 0.4623363 -0.12709895 2.7587523 6.5767074 3.0587614 0.6076576 -0.7689998 -1.4459083 4.663562 -6.4912424 3.55659 5.1679764 -1.9773266 3.106917 3.3151963 1.165097 -7.0563526 1.9975395 7.5961585 2.8504963 -2.0411992 -1.3423285 5.2007504 6.693146 -3.1942968 -1.753123 -1.6100814 5.4739046 7.373098 -7.8249545 -0.49605283 0.75393754 -6.993247 0.052416522 3.6372697 -2.450069 -11.247938 3.1784794 -0.889922 0.04884832 3.7156446 2.668163 2.2814724 -5.946163 -3.261724 1.1382272 -1.2321644 -5.0562644 4.9871964 -1.7977469 5.9215474 4.829693 -3.3841405 -2.5506089 1.0393658 3.678317 3.8126059 0.31870934 -0.085694626 -2.0365024 5.3547926 1.7098328 -3.7512434 0.7415707 4.1767073 -1.4915874 -6.6296997 -1.8533605 3.244295 0.25201306 -5.177019 2.0227852 -0.069509804 0.47241214 4.173646 1.1802498 1.0721831 -0.468751 -2.9244673 -0.2980277 3.9993138 -1.0854781 -1.3324978 0.008172266 0.49645945 -5.9676647 1.7979378 3.1192713 -1.1615046 0.26199383 0.89644265 -3.1719608 4.4165263 1.015753 -2.8461733 4.51945 1.011541 -1.47623 3.0046682 1.2512426 0.48600382 2.5524585 -0.20945205 -2.175599 1.0726126 -3.5688057 -5.4490085 -0.64449763 -6.087535 0.99847853 3.9885266 -1.0666258 1.6128336 -2.8119102 3.116525 5.849908 1.5961397 -2.3692396 -1.833085 -0.5251521 -1.2768761 -0.21828295 -0.9473312 -3.5546286 0.8609039 -2.6521034 -3.4405546 -1.2033303 0.024186164 0.2183984 2.5737047 0.60337615 -3.648084 2.7161887 1.5450983 3.9693818 2.6463757 0.096933275 -3.0996313 -1.5568202 2.6984174 -4.33533 0.0018223673 -4.6031375 -0.6074492 -4.3558636 -4.0361567 3.7362912 -5.198919 2.013508 -0.64368606 1.9670728 1.5119927 3.4530642 1.9248257 -2.6917808 0.7485104 7.3131623 6.099798 -1.0005324 2.418025 4.732785 2.269089 -0.20589095 -8.673179 -1.7044969 -4.9112563 4.314111 3.482825 -3.2605367 1.925243 -0.251952 6.7941566 2.3776338 2.5898771 1.4252247 5.852557 -1.0246835 0.66981214 -3.54933 1.3656209 -0.20639032 1.5354124 2.0512636	Osthenol is a hydroxycoumarin that is umbelliferone in which the hydrogen at position 8 has been replaced by a prenyl group. It has a role as a plant metabolite and an antifungal agent. It derives from an umbelliferone.
59772	-4.6117597 2.9303722 -3.6623697 -1.7205205 2.1765714 -6.672773 -3.2646518 5.2614403 -4.019043 3.312544 3.4845693 -6.8022695 1.8974087 5.6312346 5.201537 -4.334504 3.7870138 0.22866315 -11.818415 6.1751914 -6.496869 -5.758565 -1.5785706 -9.269537 -0.46065468 1.6782217 0.9891673 7.041539 -5.356121 -8.139406 -2.2143962 -1.7986481 1.6359994 8.805939 2.9723716 6.4213924 -1.3861972 9.75217 -0.40925923 2.6221774 -2.1045997 0.63848627 2.1888542 -3.0678046 -5.900334 -0.51265615 5.936807 -1.7308586 -0.6949308 6.7107034 4.099674 0.12390733 6.6337767 6.0983152 0.15221104 -1.009585 -1.3453865 -3.2575715 -3.3132248 -3.530918 -2.9738636 -0.977789 2.636756 5.651252 -5.5487556 2.498302 -0.56154394 -0.56137407 1.253315 0.5322796 1.1022365 3.18661 -4.5065875 0.7162006 -3.1999147 -3.2465177 -4.9869714 4.536927 7.702135 9.222462 0.22658256 -2.8133519 -0.73053646 4.056825 0.8343418 -0.9114676 0.64741683 2.219893 6.430895 -1.4254802 -2.0745602 2.074619 -1.7756888 2.564137 0.4623027 1.1855288 1.385997 -1.559565 -3.300503 0.45332986 -2.8919902 -3.0526114 -6.7109375 -1.8746097 1.1538237 1.6278057 0.19123484 -6.026407 0.18476957 4.1744018 -6.460837 -3.1040473 -7.7083406 -4.5084505 3.7022011 -3.5533426 5.8088675 5.1478195 -1.5016671 10.51226 5.2042875 0.4038146 -6.34844 -2.0865312 7.266278 -9.388831 8.98095 5.701091 0.5465559 5.938475 10.831479 -2.1430173 -8.987238 5.1577616 7.707848 1.3640345 0.029570833 -4.850625 10.095108 6.489176 -7.6176376 0.07744974 0.06607348 4.424128 10.327396 -9.305531 -2.985488 4.0441804 -8.970536 3.9656343 6.5355253 -4.3651094 -11.537631 1.7733563 -1.53284 -2.0247374 7.257313 1.3773025 7.609179 -6.488941 -6.8565197 1.6614523 -6.6470413 -3.8496232 5.1339273 -5.694611 9.467278 6.989601 -4.496135 0.6524676 1.6436685 2.5265088 6.6664977 1.140938 1.8889066 -3.51125 8.638925 5.539711 -8.444561 -4.9775906 8.49404 -0.7420448 -6.0118303 0.9048115 7.9653945 0.58251446 -6.7188597 4.7387896 -0.8486389 2.3546984 11.645304 3.801197 0.9277637 -0.2840641 -2.462993 -1.3786535 4.914439 2.302297 0.3235612 -1.590802 -1.8477871 -9.3804245 4.6871433 3.4659545 -2.049953 0.20015608 1.7637041 1.6018577 4.593921 5.157436 -2.9322438 7.941215 3.4364717 -3.2297788 8.878792 0.77094936 -5.8440824 1.073113 0.45055813 -2.5269017 -1.5731792 -2.9856086 -8.078831 2.153648 -9.399738 -1.7434797 2.8218665 1.9474695 -0.15725033 -0.7932025 0.5821734 6.4469824 -2.3269303 -2.7701042 -0.6082177 3.1128836 2.3111763 -0.09803033 -1.231998 0.39882207 1.874963 -2.7121778 -1.7303429 -0.8426541 -0.9188787 -3.5709984 4.699095 0.5436781 -5.2541122 2.8560019 5.6740685 3.251473 1.476851 1.8625524 -6.0923686 -2.0463436 7.052747 -7.974683 0.7494706 -6.5839243 3.15093 -4.5745234 -4.3159194 1.1519237 -4.721855 0.63300014 3.146591 -0.21137848 4.214613 2.8036587 -0.5835345 -1.4112337 3.515806 10.771971 10.540209 -3.1326423 0.06644814 2.4295366 0.77533144 -4.5680137 -9.767208 -6.0780034 -3.4115086 4.7299905 7.1461205 -5.343314 6.0549455 0.0059141833 8.929771 0.45613265 8.962489 -1.8449817 8.995975 -3.2982655 0.2535529 -7.0036674 1.7947187 2.2117822 7.010726 4.8047066	Sumatriptan succinate is a succinate salt obtained by reaction of sumatriptan with one equivalent of succinic acid. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used for the acute treatment of migraine with or without aura in adults. It has a role as a serotonergic agonist and a vasoconstrictor agent. It contains a sumatriptan(1+).
14035695	1.6664639 9.050738 1.0613741 1.1969525 1.3094246 -12.292129 2.6449096 3.806562 6.0412445 3.361386 2.6063862 -4.0977516 -3.9638286 5.7492576 1.9219657 -1.3065317 3.1425004 -1.6761354 -14.031819 8.61259 -5.3243546 -8.56834 -8.827233 -2.1161814 -7.6374397 1.3967481 -0.03559301 4.0507307 -0.37138247 -2.8009315 -0.40375167 1.4251941 2.4985185 4.7978067 9.89951 1.1950072 0.44449472 5.6915746 -0.16911903 -2.1804798 -6.6782994 3.7935498 -2.7408173 -2.085886 -5.6299376 1.3456779 2.315196 0.5472983 -0.8458425 5.872822 6.51877 -1.7032797 4.4666495 2.315429 8.879131 -1.3191029 -1.8256474 2.1556518 -4.7667356 -3.7687893 2.7037842 -4.8231177 3.510685 7.4844346 -2.2776947 1.1449403 0.6482984 1.1555417 2.46171 -1.9073493 0.35410267 4.1069484 -7.8622675 4.29173 1.9192153 -0.34279612 -8.984289 6.2612753 -0.9423784 1.6557025 -2.1472313 -4.133026 -2.3245528 -0.003823854 -0.80463743 -0.673039 7.691095 1.6465945 5.115517 -2.723301 -1.7868618 -0.85375345 1.9705757 -0.10616578 -2.3867173 -0.96993715 8.644203 -0.8230673 3.270585 -1.4288135 6.5119796 2.910311 -8.170314 -1.734227 1.5396304 -0.4454169 1.2759454 0.28031898 3.5789115 4.58172 -5.5454893 -0.016078562 0.6548132 -0.13137114 7.517943 -3.3653617 -2.1458127 -0.28161585 5.2228203 3.2999554 6.1318045 1.5607419 -12.179521 0.016142268 2.5837538 -8.2981205 9.0922575 5.821851 -4.821789 6.09097 1.9578379 3.0200005 -7.068679 8.198748 13.365582 0.92974144 7.698741 -0.900458 8.899573 7.22768 -1.5240159 0.3698785 0.29910335 3.2275238 12.295812 -5.8791146 -3.6609538 10.806854 -8.0392275 3.0584526 7.8480577 1.736672 -9.151035 0.037155334 -1.5054506 5.468776 10.267127 7.7279844 10.197127 -3.6874843 -7.277965 1.4387037 -8.509552 -0.39083308 2.6067224 -3.601281 15.557423 2.5830858 -6.11967 -1.2404525 5.6103683 7.2458797 6.060871 -2.5536826 -2.0131693 -0.361608 9.629485 4.521024 2.4539907 1.2778494 -4.6466436 0.39128703 -4.8844113 -0.741821 4.0029926 -0.54770863 3.8698473 -4.628345 0.64445245 -2.2345374 3.9335737 5.1092534 3.3061414 0.08556657 -0.6768837 5.3355913 2.761805 -0.5499772 -3.6831522 -0.34053296 -3.864446 -2.5548482 6.3322554 6.3659353 4.532046 1.9950609 -1.303288 0.95119154 2.4266224 7.3806973 2.574129 -0.41453102 -4.241998 -0.9477936 -1.9986016 3.1340623 -1.7673104 3.420895 6.523871 -2.161337 -4.6992693 -2.9730706 -0.19251344 5.3500032 -1.8061215 -6.652325 -5.1091475 1.2706032 1.131144 -0.112904556 0.32451397 3.240411 -0.38058206 2.3477032 -2.792796 -0.8317195 6.9781356 -2.2151918 -5.494602 -3.4707077 -1.0822287 -0.33472803 -0.9908712 -1.0786307 6.59482 -0.17761973 -2.0511985 -4.007458 1.2643372 -1.769216 2.1881995 1.3966315 -1.812781 1.9608601 2.3751583 5.2823157 -1.2889819 -9.140306 -3.1579952 2.2839878 -3.9099748 -2.3281522 1.0381385 -0.18118924 3.126112 -3.0255282 4.9938297 -0.7043854 2.212004 -2.3813593 0.3505485 2.9681122 3.0553296 -5.7262607 8.438631 8.380526 -1.7592307 -8.2892885 1.6984001 2.6141486 4.132427 -4.225965 -2.9705591 -0.5406293 3.4636147 -7.037105 0.033216126 -3.245264 4.4197693 -0.55174595 1.6443925 -5.6859617 6.3621025 -1.9939603 1.5245869 -5.1045947 -3.7736359 1.1352714 4.867786 4.231362	Alpha-D-ribose 1,5-bisphosphate is a D-ribose 1,5-diphosphate in which the anomeric centre has alpha-configuration. It is a conjugate acid of an alpha-D-ribose 1,5-bisphosphate(4-).
94136	0.8870894 10.460047 1.0107464 -1.3481431 3.8449404 -14.5299225 -4.7614937 6.8255906 7.299458 5.591199 5.0588536 -9.631314 -4.5219283 10.41184 4.633065 -1.3949552 3.052416 -2.5347931 -18.418686 7.389348 -8.149046 -6.7023826 -12.6039095 -3.2529008 -7.4424543 0.3760856 -2.5743763 5.904041 0.73417276 -6.2469225 2.8737528 2.6674495 2.9304883 3.4586327 11.357546 0.035454616 0.7274556 6.980666 3.2550638 -4.423152 -6.87214 1.8834178 -3.0127249 -2.1287944 -6.2969446 -0.42966664 2.4626532 1.5022378 0.80590934 6.60559 7.5748563 -2.7224689 5.5432167 4.152513 7.178224 -2.219647 -1.2857912 -1.2196296 -5.3124866 -6.0322285 0.81578046 -4.4468355 4.147977 4.4489794 -4.6291933 -0.00645002 0.81077194 2.000181 0.59005123 1.9134015 -0.21869503 1.3963134 -8.196787 2.1435862 -0.924345 1.0520172 -8.636199 7.760129 2.1582968 3.4499414 -1.5997705 -4.233699 0.9737375 4.3711777 -0.57793677 0.56685597 8.532595 1.7336034 6.240892 -6.757937 -2.048827 -3.6050577 1.9845588 -1.918109 -2.5665877 -1.6502342 5.2762914 -0.4330303 0.17281982 -1.449111 3.2771645 1.2835224 -8.695165 0.21112147 4.324493 -1.2333508 3.6817074 0.65096414 2.800011 6.927849 -6.661847 0.19199766 -1.462035 -3.4039054 10.630015 -3.8825517 -0.40049025 1.661261 9.94949 6.31996 8.894475 -0.63042533 -15.417014 0.4069131 7.054295 -8.312023 15.056099 5.446315 -3.674961 7.4257507 2.5063274 3.1519952 -8.932624 10.496692 16.330183 2.487602 4.9491854 -2.596813 11.402584 10.151906 0.2697131 -1.8933345 4.0676017 6.5886097 13.311 -6.340568 -4.660996 13.340526 -12.8055315 1.7317685 10.290753 0.12054357 -13.884534 0.18088087 -2.9444196 2.9999912 12.3072815 8.569161 10.950833 -5.36102 -4.3976207 -0.72491914 -11.7936735 -3.212787 2.748807 -7.260939 19.777012 4.024367 -3.9249573 -1.9421625 3.5776165 0.8026376 9.485657 -5.893285 2.0786655 -1.649709 5.986348 0.4988284 3.7270896 2.543029 -2.8523061 -0.25108474 -1.2406075 -4.2145386 8.365604 -2.3253412 0.14758396 -3.5178688 -0.27130124 -4.5058284 10.531344 0.9030741 0.47389165 -0.7206775 -3.5342016 3.3337839 -1.9090029 -4.330038 -1.5830582 -1.4650042 1.4626265 -4.2458315 6.3595996 7.945251 3.6893017 2.7440674 0.76738566 -4.6669087 6.067098 7.292091 2.3217869 3.484417 -1.1937642 6.048439 -0.88745624 7.639076 2.0228918 5.7441573 2.4698133 -3.5756857 -1.9624709 -13.06045 -3.3477008 3.3858938 -4.857092 -7.374473 -2.0590506 -3.263838 3.3620012 -3.9958138 -1.2843806 5.387411 -0.13765615 0.57500976 -2.1833987 0.90907717 7.6193323 -1.0661817 -2.7154694 -3.2306237 0.5467615 -4.777382 -3.8838673 -0.45820525 5.729369 -0.23659761 -0.052305717 -4.4356976 -0.7423908 -3.594 4.6368675 4.174326 2.6175246 0.3601402 1.6058599 6.2763653 -1.4986317 -12.507069 -3.9636946 -1.4596093 -5.1527147 -3.3930395 0.19044018 3.1158857 0.5361568 -3.1560516 2.1651707 2.0511966 0.46980524 0.19247219 0.90140605 4.508355 4.2902946 -2.523086 13.003868 2.872201 2.257313 -5.8131447 -0.51090354 2.9587793 3.0710163 -4.8838196 -0.96987754 -0.020935565 3.7750738 -8.853235 -0.8330012 -5.195909 3.018289 -3.897226 3.4192219 -2.2102797 7.704341 -3.6757035 1.2102815 -7.0408425 -2.192889 2.103691 0.9292638 2.2386527	Adenosine 2'-phosphate is a purine ribonucleoside 2'-monophosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of an adenosine 2'-phosphate(2-).
242491	2.9085848 5.9046307 -4.573563 -0.9843185 -5.57804 -4.203043 -4.504342 -1.5291059 2.9300377 7.7238355 7.351931 -5.5729733 -1.7970502 12.171808 2.171482 0.34225217 11.948221 -2.707581 -10.901504 6.293542 -5.5372276 -11.074486 -8.284988 1.334126 -7.279196 0.7497028 -0.27867377 12.51995 0.5081624 -6.654106 -0.22509746 0.6632664 -0.76959264 6.870717 8.721041 1.1647136 -1.0138334 4.9395657 -4.737677 -0.32748243 -4.524987 4.5170217 11.110448 -3.7013626 -2.4028816 -3.2535913 2.505219 -2.562358 -2.789298 3.7596443 7.49192 -4.1436687 5.197026 0.27186006 2.216928 7.930114 -0.17535385 3.5539165 -2.4049788 -0.33275044 6.6982956 -2.9133363 -4.07084 8.260503 -5.48013 -1.0705401 4.122652 6.2623487 1.7403367 -2.4927282 -4.1768 2.7431161 -7.158997 -0.6477665 4.7901573 -5.7463765 -2.0039682 8.380205 5.866043 5.2684774 -3.032164 -3.0328364 -0.78651166 8.12981 3.2030058 -6.9254136 4.7315907 -4.3628683 11.6084175 -5.339744 2.3065152 -1.4085083 -2.401271 2.435257 -4.685135 6.3818455 1.9455112 0.6836061 -4.99535 -2.5751135 1.204831 -10.008011 -8.40591 -0.18029375 5.989844 3.8847919 -5.6819215 -8.542157 -5.5291047 8.824109 -10.056188 2.6693223 3.9577317 -0.8366843 6.388622 -4.6711335 -0.48826027 -1.8311135 4.936158 6.6010942 1.9164784 1.8346732 -4.411471 -3.110915 7.974006 -10.279325 9.651979 5.0099654 -2.8872342 9.396955 5.1324515 1.6028924 -10.667813 2.0045433 10.685919 3.997358 5.8167405 4.0153055 9.224136 9.274942 -4.7025948 0.31687266 -0.8667978 5.7158813 1.6937573 -5.3814325 -6.9788775 4.52214 -4.168896 -1.2321337 -3.21218 -2.5768964 -8.359118 2.0448802 3.4269278 -2.8183827 7.0378246 3.477147 4.478132 -4.995394 -4.8659663 2.7798333 -7.3809686 -2.443313 -9.498251 -3.3568993 8.629229 1.6331815 -7.971042 -3.4647982 -0.5036742 3.8838453 2.75857 1.4976814 -1.1886947 -5.293703 1.142027 7.816212 -1.34358 4.00044 -1.6971865 5.7724137 -8.3440075 -0.79222333 4.6358232 -0.45825154 -7.086181 4.1890745 3.0483418 2.2848904 9.020716 6.631156 6.0632834 -6.854521 3.046885 0.65731305 8.214143 0.011757746 0.9358725 3.3283873 2.4644873 -1.2443188 4.5293407 6.8952274 3.7302024 5.9382935 3.6115873 -1.7146186 3.2278717 6.2094297 0.35925072 1.66078 -2.4456978 -5.030911 5.304128 2.279548 -0.84351844 -2.1329958 -3.065437 2.4711466 4.7316008 -6.221583 -4.135566 -0.34756175 -1.0797101 -6.581083 -0.65817815 0.7461129 -0.24060272 3.3026533 0.2507209 2.1906812 3.9973903 -4.2768583 1.2843221 4.0737076 2.2931147 -0.10193238 -0.37863734 -9.068847 -4.595171 -0.94783807 -5.332008 3.3277133 -6.6939507 -3.9342399 2.128531 5.7848544 -2.7952852 -5.902585 3.9106977 1.5381838 -2.6656148 3.1527023 -1.5155667 6.5629177 6.0708146 -2.4984725 2.6254735 0.72351366 -7.254579 0.03767219 -6.353405 1.5128188 -6.713179 -4.3868895 1.6678494 -1.8208631 4.068624 -2.536842 -0.5857303 -0.4393206 -3.4184966 8.159241 6.9653044 -3.0624626 -1.7413471 0.22095074 -1.2675638 -7.3582916 -11.494283 -3.2333531 -0.3487274 2.8481126 0.98933244 -6.84454 -10.342952 0.28974295 8.700025 3.6376662 2.4629436 -2.6886513 12.633689 1.8177649 -3.0795484 -10.330752 4.027472 -2.9687107 0.44635066 5.9276185	9-fluoro-2alpha-methylpregn-4-ene-3,11,20-trione is a fluorinated steroid that is pregn-4-ene substituted by a fluoro group at position 2, a methyl group at position 2 and oxo groups at positions 3, 11 and 20. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, a 20-oxo steroid and a fluorinated steroid. It derives from a progesterone. It derives from a hydride of a pregnane.
72551505	10.589043 28.725939 6.3505816 -15.572863 7.4665723 -30.495415 -9.753117 19.141489 -8.253495 21.811445 30.170422 -24.362165 4.191949 7.885578 6.6184726 -13.125267 10.369643 10.603705 -47.722336 14.771933 -21.880415 -18.740105 -16.9745 -32.82731 -22.163012 18.735123 5.632134 32.910572 -14.933788 -20.484886 1.5155164 -8.148769 -0.5812764 21.870687 35.985474 18.026358 -0.69137704 37.303036 -1.7336477 12.720706 -10.974761 -16.299362 -7.8856664 -9.803088 -32.928646 1.959902 4.4838977 4.2132106 -5.7021613 18.034409 32.2757 8.238819 22.913496 20.064423 23.466906 -16.814667 1.1185896 -0.47276855 -6.299703 -18.86121 3.0712698 -28.433622 9.572871 36.34713 3.9644961 -0.19698238 5.551517 0.9915702 11.514723 -8.670137 4.0660214 2.0047657 -25.27884 15.568216 -1.9757792 7.2245803 -19.291723 21.332947 10.379495 8.583403 -16.242039 -8.568363 3.0274484 24.40156 5.49443 -2.550329 13.050336 6.8380404 33.79284 -23.504488 0.22761907 6.515252 20.645184 -1.3182548 -7.6683044 -3.7657127 13.622755 -1.5271438 11.774986 14.318568 17.917738 14.051622 -19.700645 -1.9748918 -15.245589 8.0889435 3.2845967 3.17584 15.816461 34.807575 -24.59698 3.4271657 -27.325468 -8.7881365 13.338767 -1.2006702 -12.105301 11.94622 23.485113 28.73835 38.850227 2.412335 -26.117167 0.78892744 23.618135 -49.65209 40.438953 34.220116 -7.704358 34.89195 29.979156 -13.55433 -22.78397 23.301363 38.147972 -6.5918493 16.184418 2.444095 44.385666 18.75878 -9.178704 -3.9869373 9.249599 23.309666 41.97231 -46.14942 -14.773806 43.251915 -37.019382 3.038365 17.968445 -2.4715652 -35.985165 8.384496 -15.447574 10.806943 22.120949 35.739853 46.706043 -14.69254 -28.84084 8.474569 -27.481342 -18.773443 23.864044 -6.5461636 33.46844 28.8564 -19.971594 8.338898 9.026105 23.05909 9.967727 -2.526933 0.13665989 -4.3406816 43.71692 13.266308 -18.40034 -16.880882 2.0363812 1.8873575 -12.572369 -1.8300613 27.65029 7.2214813 -6.5698743 -6.4467735 11.207732 11.82167 17.76051 29.239899 1.2870202 -6.8519 -2.4280725 14.999184 8.0404 5.730077 7.8859663 2.5072584 -12.483216 -8.952944 16.635393 16.177563 8.54489 -9.317479 3.4904757 -9.266002 13.745795 8.933275 -2.9809158 7.0161567 12.866492 -13.110334 5.0002913 6.9235077 -8.998786 0.47826064 23.826748 -9.083768 -10.277913 4.834198 -17.299013 13.63058 -44.61495 -2.8600347 -17.867907 -1.5514344 -7.913859 9.848286 4.2037206 14.694884 -11.893512 -13.11796 1.6618918 2.845658 35.2561 -5.7314835 -14.013435 -9.416549 1.8661588 -4.920776 2.940977 -9.200524 12.608884 6.8330703 1.3336585 -10.905778 -10.214009 17.766397 26.254902 8.146229 3.012604 4.27604 3.2074876 0.3616005 17.186811 -28.447802 -20.724037 -12.050972 1.7639437 -17.229181 -8.964443 -9.763223 12.333789 -3.1985245 15.847046 -7.6072664 22.34176 -10.509132 -10.561073 0.70592797 12.256573 1.1097966 17.474115 27.386002 -7.773237 -14.045534 14.378692 -6.7663364 -8.835129 -1.045868 -14.134141 0.7446892 24.552423 2.1422703 2.5312054 -11.152545 19.688173 7.164336 22.36608 -0.9693739 22.187168 -5.108351 10.038396 -21.44331 5.808423 8.522809 9.759648 11.852257	(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA(4-).
5458190	3.1326642 6.7591844 -0.99217147 -2.6399274 -2.4607446 -4.9986796 -7.7700953 -0.029549085 -1.8860267 2.5466208 4.4760995 -4.087959 0.8561886 11.819869 1.9868926 -0.12193133 8.942579 1.6330149 -6.705366 7.636721 -3.7099292 -1.5182116 -3.5933359 -5.166782 -2.5565526 -2.255568 -0.7378204 8.639111 -1.8800511 -3.1772785 -0.26437125 -2.1559947 0.98691964 5.273777 4.2750316 1.6607257 1.3118584 5.709583 -1.3715928 -0.80483896 -2.5962183 2.8917568 5.1757264 -3.5135698 1.0215232 -3.0054133 3.8163216 -3.24572 -0.10551845 2.2160456 6.6523356 -3.9690137 2.0606356 2.2798686 -2.2691126 0.6173585 -2.7977867 -3.1183174 -5.712692 -0.32060152 0.83883035 -1.194024 -4.0622396 8.248361 -0.6155214 0.07287115 -2.9798813 2.2547467 0.32547143 0.42262676 -1.7911526 2.089292 -2.3448713 -1.7266259 1.1316363 -2.8793235 -3.3212686 10.584059 6.9929743 8.804618 -0.44987786 -4.2373734 1.097664 5.596397 0.06551406 -4.225671 2.5882602 -3.4321134 10.081536 -4.248725 0.19931342 -1.1531775 -1.401124 1.5372148 -2.0787346 6.113577 -2.8877354 0.25489375 -5.081732 -1.1084055 -0.33092996 -7.539083 -7.5211153 -2.277556 4.8395214 2.3442652 1.6059318 -7.61756 -3.0632572 5.309374 -1.5837358 -2.0682762 -2.7087858 -1.3107865 10.686447 -5.5674314 2.4717925 0.7614698 4.5664616 5.03417 2.7347488 0.06834136 -6.8579783 -0.8774701 10.106579 -9.8344145 7.4984794 4.3613496 2.0094206 5.7284656 6.201718 -0.44306102 -12.582226 5.476594 10.44882 4.5582542 0.8993261 -1.4572741 4.826312 8.085063 -4.345728 -0.6534922 0.041892152 3.4698443 7.2705803 -3.71429 -3.8034713 4.5200686 -4.0787544 3.7861784 3.0658293 -0.46849632 -12.582348 1.3180882 -0.47821307 -0.8405603 4.719095 2.5324328 4.030053 -6.5896025 -5.323871 0.042143658 -6.1179967 -4.1371326 -0.6404851 -4.6601834 10.440889 4.429922 -6.0854917 -1.7986141 -1.5834475 1.1804333 5.242246 -0.9389461 1.8162444 -1.6564938 2.0193832 3.86493 -2.6335194 1.9270107 5.4456353 0.89406323 -4.5384464 -0.5146456 5.0980325 -4.9536486 -7.430338 4.4400434 -0.5348365 1.610306 8.232768 0.5615794 1.0254345 -3.410859 -3.4370701 0.58908343 5.9787197 -2.5285745 -0.044339564 1.7613157 4.027925 -5.007668 2.6419756 3.3240006 2.9930494 3.716941 3.653079 -1.1625948 4.7963266 6.211928 -0.14217824 4.3640046 0.50057065 -1.01689 5.8172135 1.3453957 -0.8709492 -1.0188031 -1.9687936 -0.4410991 3.8641865 -7.9163356 -3.476949 -2.8940623 -8.295582 -3.1429434 2.8253884 -3.246752 1.3821651 -1.7812734 2.7344668 3.6737118 4.108923 -3.0889254 0.33843753 2.0044708 -0.0043298155 0.7855582 -0.42193356 -2.6163807 0.86563253 -6.1779723 -4.936247 0.3235161 -3.8730438 -4.244814 2.6480615 3.0782 -3.5544505 0.38372257 3.7308652 3.800838 3.1151028 -1.6015235 -1.4272754 2.1497805 3.6077929 -6.0553255 1.3539579 -4.8899207 -3.5985405 -1.2869827 -7.495377 1.0572928 -8.248295 -1.8191047 -2.810975 -0.8467455 2.668796 2.8246174 1.77085 -2.1846418 -0.23499212 9.346341 7.871641 -4.9334073 1.4627912 2.4872475 -2.3791664 -4.5766096 -10.683459 -5.6297584 -7.1729865 4.4499965 2.3232286 -4.921641 0.8838142 -0.8550954 4.957879 -1.1803871 1.6205789 0.22272325 11.609256 -2.3548532 1.2751682 -6.336125 2.184423 -1.9948236 0.4100175 6.807832	Catharanthine is an organic heteropentacyclic compound and monoterpenoid indole alkaloid produced by the medicinal plant Catharanthus roseus via strictosidine. It is a bridged compound, an organic heteropentacyclic compound, a methyl ester, a monoterpenoid indole alkaloid, a tertiary amino compound and an alkaloid ester. It is a conjugate base of a catharanthine(1+).
50909825	7.119137 9.744228 -3.3632681 1.7944727 -2.2875082 -16.248692 -13.779122 1.9337518 7.324264 11.036619 -1.0527323 -2.1593356 -5.3146615 13.55523 6.1625543 -0.58552843 8.096362 -1.6050422 -18.103527 9.99569 -7.12445 -15.292384 -17.960512 -3.4296339 -12.254301 4.39525 -2.1877232 10.170237 1.350973 -6.470689 5.0142303 -4.098854 6.154807 11.190825 18.305254 -4.045157 -0.111367 10.190211 -3.8399029 -3.600882 -11.570068 7.0293717 11.535834 2.36357 -1.3056651 -9.311165 3.752617 -3.5211015 -3.9352345 12.964449 10.800811 -8.70845 12.2511215 -0.9869522 9.67996 3.278573 -2.3986583 3.8997047 -4.328475 -0.18777838 10.690186 -11.197981 -6.1953974 15.242385 -4.126239 -4.2202253 3.7576942 9.654237 2.2044883 -9.339865 -1.2082632 6.2193556 -4.6655107 2.6966317 6.1112404 -3.905183 -7.113417 10.686636 0.5737281 4.326328 -10.311819 -5.379017 3.9808195 5.8495092 2.5430944 -8.803454 7.497434 -5.070126 10.231107 -6.2423754 0.6939868 0.7207131 0.08540957 2.0319571 -7.5507517 -1.9341983 0.8111421 -3.832466 -3.5345402 -7.805813 3.8682039 -5.6246505 -14.194084 -2.3591049 14.415328 6.2744184 1.2940903 -6.908116 -3.7756674 1.695734 -2.062991 2.2568336 3.723265 0.01281628 15.847782 -8.47212 -4.159033 1.3618159 16.1107 5.217348 5.7791104 1.9453603 -9.953087 -4.9214406 12.68379 -21.325212 18.330023 5.4929595 -11.55199 8.677102 1.3472263 6.7011724 -12.462817 10.846853 20.644184 3.9697883 6.201855 3.8321 6.2100673 12.080716 3.3634884 -2.8014657 3.9684381 6.90405 10.0283165 -3.2577505 -5.1464815 12.976006 -12.975047 1.595633 5.9431596 -2.8481042 -8.78916 1.1326185 0.53221875 2.5965295 14.253506 9.674699 9.634439 -5.296439 -17.142202 -0.9954958 -8.126084 -4.230206 0.0069636106 -3.9233906 20.307892 8.913153 -13.005603 -5.6154046 1.2559494 5.981805 6.8078218 -1.2437384 -1.6714802 0.8551746 3.9111893 8.573676 0.092222996 7.380637 -7.427494 5.265758 -12.092278 -3.0931706 6.519025 -3.5716898 -1.3511205 -6.797629 3.353045 -0.07281545 10.213215 1.2241513 -1.9609079 4.224513 -1.7450402 5.2109966 5.711197 -0.12774178 5.0069227 4.3468785 1.9165449 -4.689201 4.691239 16.03937 8.339768 -0.36539036 3.3578649 -7.0713773 1.7617546 5.873 2.9235003 -3.8597999 -6.4864473 -8.994816 -4.2938404 6.413089 1.8919308 -3.761098 1.940518 -11.089376 3.178333 -9.577213 -3.125268 4.0576453 -4.811321 -9.715849 -10.328982 -3.4253097 1.1262519 2.5491743 2.313688 -0.25488165 8.699084 1.6814167 1.6764443 4.430189 10.5651865 1.9906563 -9.5987015 -9.506884 -4.9943085 -10.016306 -10.207826 2.0872645 4.185673 -2.4616044 3.8870735 -3.873752 -9.226941 -12.12378 10.428405 6.3998837 -2.712554 4.7619705 8.39496 10.75523 9.2711525 -14.177362 -7.6953187 -1.1823531 -12.818951 -0.2763773 -3.4058015 -1.2215815 -7.4932384 -9.316432 3.510536 -4.261503 8.092803 4.3196006 -1.2168168 1.3111509 0.47747546 1.2846825 16.254736 4.0731435 4.8766475 -1.7736127 -3.0628247 3.4710429 -6.354106 -3.563648 0.98803365 5.2936554 4.6135507 -10.644574 -15.753642 -5.3647 7.4612207 1.9423075 1.5578866 -2.6517463 19.818825 -1.799477 1.7253853 -17.282413 5.0247273 -7.9546676 -0.8495572 7.3137445	(4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-1,3-O-(2-carboxyethylidene)-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol is a polycyclic ether comprising a linear sequence of sequence of six trans-fused six-, seven- and eight-membered oxacycles. It has a role as a hapten. It is a polycyclic ether and a cyclic acetal.
129626658	3.4448671 6.4997106 2.9205594 -4.7614026 -1.2390926 -6.369154 -4.047105 2.8094316 -5.7130203 7.0396566 8.809809 -6.569191 1.1369932 0.7670903 0.88593495 -5.085963 3.16427 4.3060846 -11.34098 2.4877617 -2.6621575 -4.0639324 -3.3164754 -9.606928 -5.052227 7.27886 2.227269 10.925491 -3.5512285 -6.5713196 -0.40338093 -5.9875813 -2.134324 5.0085487 12.707074 4.769646 -2.3070548 10.845444 -1.0313013 5.251185 -0.9865162 -7.4875684 -0.14471808 -0.57916844 -8.186751 2.863471 -0.6349513 2.6160204 -2.376698 6.2625704 7.4189577 3.5105844 7.6734185 5.658327 4.5235634 -5.042985 -0.664923 0.36379293 -0.25446275 -3.319134 0.7900231 -8.56177 -1.0418671 10.157484 2.421744 -0.4501612 2.2365298 0.25899333 4.5111446 -9.449255 3.1357298 -0.7373502 -4.5988398 1.9849409 -1.3944361 1.1806805 -3.9520566 8.404183 1.9312434 1.5661279 -4.483563 -1.9519705 1.1962223 7.545968 2.44058 -0.035737306 0.8250481 1.6759982 8.4332 -7.507377 1.3145977 4.5958867 6.804009 -2.4702137 -2.6430914 -1.8142678 0.71359926 0.933514 1.7564272 2.9976792 4.407381 1.274134 -6.926501 -1.0832344 -6.3542156 5.5663776 0.66746974 0.39315993 5.0799465 7.1960807 -4.789648 2.8807387 -8.822986 -4.203027 2.0424457 0.031840652 -5.0590067 4.803137 6.626208 9.857254 13.493124 1.3993706 -1.1262664 -0.11090252 7.2639995 -17.979904 9.727093 11.648174 -4.779613 9.2061405 9.385939 -7.168137 -5.1961884 4.3198876 9.726855 -2.0975823 5.104069 0.5562817 12.748815 4.6783824 -4.150494 0.17044991 3.0550065 6.224569 10.724905 -12.977897 -4.3419843 11.403535 -8.140046 0.27694115 1.6597718 -0.7007799 -9.828432 0.94767 -3.0354223 3.3749974 4.0394473 8.781562 14.786511 -3.039773 -12.892453 4.244245 -3.1148198 -6.0639043 8.429987 -0.50073373 6.007388 9.910963 -4.6169224 5.9644465 1.4031656 6.4602213 0.8152093 1.7858329 -1.3916388 1.1301174 11.316324 4.732209 -5.938108 -5.8896723 -0.13084371 2.6557856 -5.322196 0.3004789 6.227382 1.6281242 -1.9910346 -1.7781471 4.407227 6.2374806 3.090747 10.547341 -0.6024249 0.8731125 0.2019139 6.334111 4.0690227 4.6118836 5.1727133 2.3092742 -2.8889334 0.24491104 3.5627403 3.9267304 4.037954 -6.035899 0.27870125 -3.4557762 1.0671414 -0.7322529 -2.9108753 0.95890176 4.3182693 -9.886538 2.3627937 -2.7408729 -1.2973346 -5.674541 6.0686183 -4.6035447 -3.1792226 6.7730484 -5.7226005 5.3509126 -15.085364 1.8921835 -7.676574 -1.013913 -4.10193 5.038338 3.2229238 1.1301992 -1.7530301 -3.9055934 1.5677909 0.18662465 11.9366045 -2.3621259 -7.634428 -4.6960993 -1.2954844 -2.758815 0.049580522 -2.6543937 2.3466892 3.979203 -0.4137495 -0.50708485 -3.9021852 9.228527 9.212458 1.8130322 -2.2278514 2.91763 4.496978 -2.5445719 8.759532 -6.406076 -9.47597 -5.8728228 2.5483134 -6.437684 -1.5451849 -2.9007509 2.6141534 1.0022283 5.9382987 -3.8953254 8.865627 -2.8772266 -5.8952127 -0.49278504 2.3769877 2.413626 1.9502286 12.999853 0.15140587 -1.6015341 5.8627787 -4.0291743 -5.862212 3.3379974 -3.0200486 -0.8331476 8.041476 3.5112753 -0.23035148 -4.3032537 8.739334 6.6392994 5.917114 1.2204142 7.003867 -0.37731424 4.549254 -4.2469125 3.0612092 0.48830408 3.025502 3.780471	5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-eicosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It derives from a 5,6-EET(1-). It is a conjugate base of a 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoic acid.
90658136	0.6022355 5.1778426 -1.8912624 -4.167868 -1.2354815 -5.5385723 -0.7872985 3.5618777 -2.7198925 2.6927776 1.791071 -6.0115633 0.24099267 0.5756713 -2.4336054 -2.497324 2.80806 -0.8838935 -7.2434335 4.3650413 -5.5541954 -5.9603395 -4.5888157 -5.0157013 -2.7392056 2.0792708 2.2159085 3.8491905 -2.72118 -4.5562415 -0.047085837 -3.1145012 1.3455622 5.286655 3.6461067 1.8373549 -2.0151188 4.41898 -0.55269 5.722754 -2.458282 -0.30136192 1.0640717 -0.8134377 -6.3606205 -1.6073517 -0.86709887 1.6202784 -2.770788 4.3004932 4.314603 1.2351713 1.0523573 4.2056384 3.1983376 1.827514 1.551744 1.8685384 0.51317656 -1.7650647 -0.15709563 -3.4914002 2.9343953 6.2971883 -3.467064 2.871618 4.345491 2.5929687 1.4575568 0.9174017 1.8357506 3.8333366 -4.3401117 -0.9002937 -1.3612365 -1.990462 -3.3047802 2.5095801 1.468254 4.9745264 -6.361372 -3.2921479 -1.278488 5.34772 3.8876066 -3.711988 -0.70597386 2.1677127 5.681777 -1.1506925 -0.14861128 1.838007 -1.6076187 4.350492 -2.1827838 1.588382 0.29367578 -1.5052538 -3.1690066 1.0429792 2.8832126 0.27696562 -4.721038 -2.592465 -0.042596824 -0.2556712 -2.9554758 -0.5465216 -1.121686 3.7211852 -3.3501687 -2.3382714 -3.3563848 1.1559066 0.46376827 -2.4209273 1.3199065 1.8121524 3.5278149 4.633322 0.7681901 1.0035948 -4.798487 -1.9724357 2.9465878 -4.236128 6.8236217 5.786578 -1.9287145 1.521949 6.1523695 0.19851373 -5.0250387 3.819315 6.5029955 -1.0507574 -0.8429428 1.4154764 9.927303 0.51366913 -1.0681194 -1.3234434 1.5265834 5.8488355 7.189699 -6.6441846 -2.9346886 4.975883 -4.955571 1.1217288 0.65142304 -1.0420778 -5.7745547 2.7866783 1.0125788 0.12580988 6.8099914 4.383799 4.6698427 -2.1029508 -7.153857 1.4168627 -2.902015 -4.618726 -0.76366585 -4.891513 8.462016 3.5267274 -2.959224 -0.6541254 -2.386468 3.6904094 1.8755995 -0.2849278 -0.55243206 -2.8374205 8.874207 6.314325 -5.7398705 -5.8168607 4.505922 -1.3254423 -4.9086585 1.9178143 6.5624237 2.5442913 -3.534887 -0.43734032 4.3597927 4.1284866 6.472338 5.874992 2.2289379 -4.409132 -3.406354 1.882979 3.1562006 3.0012574 2.4534123 -0.7626905 -4.2660947 -2.8955636 2.7473207 4.242235 -0.34210175 -2.5091982 3.0245492 0.17970103 3.2474172 3.0989056 1.9470291 1.1269052 -0.033846773 -2.6181393 3.546848 1.6253308 -5.0712504 -3.2254484 4.248898 0.32983947 0.015345156 2.956492 -4.050454 3.6880572 -9.07981 -0.53270245 -4.0894523 1.8080184 -5.6603565 4.080314 0.3663739 1.6492594 -3.362688 -2.8089452 1.5649137 2.5912547 4.4352627 0.000573311 -1.6674745 -2.290935 1.0484152 -1.169554 -1.1394877 -1.0548844 1.0928473 -3.7302701 -0.40357727 -1.5321643 -2.8859866 0.3394637 5.869265 3.4301834 -2.2870796 3.1527905 -1.3576355 0.96148986 6.89289 -4.9882727 0.50527394 -0.6473848 -0.5701743 -4.6411796 -1.3078376 -1.8532162 -1.036899 -0.2852574 4.1903276 0.5791545 5.1375875 -3.0746768 -3.3861701 0.4512473 1.7827137 4.574889 4.067362 -1.0904346 -1.4701651 0.5679541 -1.4958037 -3.0993514 -8.20837 -1.2651923 -0.28910103 0.99459136 4.576135 -3.1692274 -1.5005351 0.419118 5.1069818 -0.08035955 7.2827206 -3.3574746 6.235555 -1.2058375 -2.196623 -6.173724 2.1056232 -1.9901695 3.6777792 4.1909337	Hypoglycin B is a diastereoisometic mixture containing (2S,4R)- and (2S,4S)-hypoglycin B. A metabolite of hypoglycin A found in unripe ackee fruit. It has a role as a phytotoxin and a plant metabolite. It contains a (2S,4R)-hypoglycin B and a (2S,4S)-hypoglycin B.
71581169	12.960197 27.492273 9.161963 -17.390182 6.650516 -30.534338 -11.077617 20.36303 -8.464809 22.353003 32.61848 -24.001516 3.6868215 5.447037 6.2597027 -16.152082 8.172122 10.409596 -45.127083 12.453232 -23.847963 -20.742779 -16.663574 -33.38747 -22.47232 19.509745 6.334743 32.671234 -16.096018 -22.592842 -0.3719273 -11.711547 -2.1047301 21.28922 35.186737 19.01515 -0.4137998 37.82842 -2.208435 16.103796 -12.656706 -17.546846 -6.180936 -9.920131 -30.964308 3.904615 5.668316 3.0439389 -8.166024 15.246521 35.15136 7.497481 24.58963 19.527287 24.002089 -16.80207 1.6199148 -2.172731 -7.2267203 -16.991768 4.493807 -27.740063 6.8237076 31.802614 5.541808 0.288515 8.136312 1.1280303 11.95432 -10.725314 4.7653103 2.3839633 -24.140383 13.191669 -3.7214215 6.2539334 -21.180237 18.577274 11.287365 8.636325 -16.450426 -11.229908 1.8879026 22.588327 6.797849 -2.7756636 12.543774 9.445669 32.76631 -21.21756 0.28547108 7.917701 19.374723 -1.201095 -10.139889 -2.3565829 14.711113 -1.3122624 10.586045 14.025056 17.401272 13.083244 -18.603321 -2.3426838 -17.78614 6.3659606 1.9371722 -0.3780365 16.392567 34.80253 -25.308369 2.0921588 -28.212076 -8.011607 15.314749 2.505365 -11.54872 10.073965 23.900877 28.087467 41.349155 -0.32908258 -25.232477 -0.3218759 24.110126 -51.70644 41.050526 35.602192 -5.712962 34.94745 29.92462 -14.73405 -22.81431 22.927439 35.884933 -4.54702 16.067255 1.359553 44.428356 18.002346 -7.679688 -5.00029 7.9345613 23.826946 41.19347 -46.027283 -11.530889 42.957306 -34.105568 1.6243236 16.225443 -0.70767474 -34.59683 4.765389 -12.763051 9.729137 20.177374 34.60635 45.070454 -13.51635 -29.01036 10.52347 -24.743689 -20.397795 24.434685 -8.566601 29.678764 28.79335 -23.621204 9.789583 9.047513 23.693075 9.251935 -2.8585331 0.33317855 -4.879163 42.938576 14.487351 -14.7029295 -19.305475 3.161861 3.884717 -13.831422 -3.3038247 23.569273 5.7959003 -8.916722 -4.446842 11.510717 13.266666 17.204294 30.841753 0.6099186 -4.7769504 -5.935656 11.348164 8.831458 5.8964043 7.1752515 2.254574 -15.069748 -9.6389885 15.451478 17.858376 8.202834 -8.584202 4.2340355 -7.9459095 15.358764 9.708836 -5.1414685 4.669582 12.571125 -13.115992 3.3217819 5.419423 -7.6475897 -2.075689 24.103727 -7.402636 -8.6916 7.048057 -18.870407 12.712483 -44.622643 -2.7935283 -15.485403 -3.0301127 -9.021199 9.131702 3.5370424 15.595151 -10.922849 -15.188273 4.7859735 2.565886 35.95194 -7.391473 -12.8831215 -9.022573 4.3371053 -4.649211 2.365885 -11.188676 13.470652 7.139423 3.0105107 -7.277036 -9.98316 17.778704 26.632666 8.464289 3.4496965 2.7692297 2.6212945 0.27634144 18.335554 -26.394335 -19.340988 -14.151616 4.661656 -17.11227 -6.587144 -10.762832 12.955255 -2.7894523 12.460727 -5.891343 23.180246 -10.88488 -10.451749 1.6467494 14.98462 4.1212273 17.9723 25.713543 -4.834871 -14.138193 13.898299 -5.0702825 -8.206362 -1.0855209 -14.913876 0.19879258 25.332285 3.5986176 2.9279413 -12.855756 18.306154 6.7535095 25.984793 4.2266245 21.45618 -6.0751667 11.738506 -21.029886 5.193991 9.41421 9.1747 12.857604	(23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA.
96735	-3.1649055 1.9568566 -2.1776257 -1.3564723 0.8970014 -5.6570053 -2.1561837 3.0905924 -2.4586058 0.38966992 1.8314669 -5.310642 1.4155143 4.917846 2.1794915 -0.45792836 1.3950953 1.066668 -8.89862 4.271215 -5.245056 -2.7479155 -0.54012656 -5.1592927 -0.10730408 0.3051492 -1.4001107 4.22857 -2.3583055 -2.5011058 -1.4843011 -1.350059 3.8442495 1.8041085 1.1378078 2.6252456 0.13998798 3.02503 -0.052611273 2.0319555 -1.0738614 -0.3198465 -1.3319196 -3.1454632 -2.3477738 -1.1079986 3.6824677 0.035741076 -0.8693565 3.6932204 3.290594 0.5017301 1.9734265 3.548593 0.10300845 -2.0452402 -2.008596 -3.1112514 -2.5350957 -1.5834658 -3.575743 0.055110186 1.4687718 1.0756575 -2.7534666 2.7974226 -0.43237656 -0.07539457 -0.76986694 2.3798475 0.9128427 3.375741 -1.8492504 -0.45089006 -2.3096359 -0.2117789 -2.575153 2.177905 4.5223513 5.874871 0.057858713 -1.4436679 0.07381557 1.2733848 -0.35917652 -1.315814 1.9561396 0.39671928 3.7475631 -0.6852332 -0.78949624 -1.9489466 -1.4456289 0.3843404 -0.00631465 1.5894258 -0.5838619 -0.59064865 -5.0962596 -0.03896866 -0.34434038 -0.7641679 -4.641744 -3.479073 2.439242 -1.096686 1.8573908 -2.319403 0.05863481 1.5301925 -1.0167614 -4.5556726 -3.7038443 -0.4225823 3.9891095 -3.189381 4.6217318 1.5020695 3.2126198 5.474716 1.344034 -1.2334464 -5.877688 -0.21336605 4.600476 -4.1554184 4.133024 4.8389163 -0.21580511 1.9916052 6.823804 -1.181928 -6.270213 1.7568195 6.819377 2.288535 -1.5882313 -4.674678 4.6620374 4.4811482 -3.3260632 -0.092316404 0.6791201 4.552333 8.211164 -5.2920637 -1.4856613 2.0118861 -5.9432364 2.451822 4.582358 -1.729827 -10.291406 0.4734444 -0.63447213 0.32281223 5.6362734 0.56766754 0.8856057 -4.0977902 -0.9683312 0.639938 -1.9751542 -4.5057707 3.0662088 -5.214049 5.825286 2.3522415 -0.53043413 -1.377879 -2.1378877 0.802987 4.6416826 -2.9110403 2.7952318 -2.732385 4.5688906 0.827231 -3.7191484 -3.0741963 6.8525405 -1.877873 -3.0417676 -1.6706594 5.936777 -0.2119753 -5.099772 1.6878262 0.46477908 0.69373417 7.4991703 0.6156658 0.59642005 -2.2727778 -5.098058 1.0943416 2.086998 -0.43192017 -1.0604645 -2.9287803 -0.26971245 -7.130246 3.385058 -0.25642642 -0.040104106 0.64311737 0.61765367 -0.9950793 4.49461 2.8246639 -1.9543694 6.39341 0.7500165 0.75760007 5.573816 0.80009735 -3.1306581 2.1300201 0.50267977 -1.9573661 0.7176032 -3.5740016 -3.946927 0.07141448 -7.37465 0.3922123 1.1352862 -2.7748766 0.94828445 -1.486356 0.9805802 5.4015613 0.5591902 -1.5856805 -0.9221483 -0.23131956 0.92493117 0.3787642 1.2294265 0.2571399 2.7258983 -4.4129977 -2.0176384 0.1161052 0.59640694 -2.7817469 1.3565588 0.48923242 -2.7206542 3.053492 2.808395 4.1341734 1.6283463 1.1329074 -5.0463467 0.8815966 3.9379845 -7.292594 2.5729825 -2.7648194 -0.7548822 -2.557101 -2.9173074 1.2162797 -4.678605 0.17502671 1.7974143 1.0536804 1.9158264 0.34204468 0.77826023 -1.2856127 1.1743084 8.273728 8.472253 -3.070549 2.7587402 2.395539 -1.7189101 -2.9813976 -5.0416784 -6.1884327 -4.884148 3.255127 3.6937842 -4.823248 2.5573275 -0.3436237 4.263652 -1.6135787 3.766604 0.29001462 5.4864726 -4.1544814 0.81510335 -2.2712636 1.2445618 1.1883959 2.8080072 2.2206154	5-bromotryptophan is a non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a bromo group. It is a bromoindole, a bromoamino acid, a tryptophan derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a 5-bromotryptophan zwitterion.
53262375	-5.35986 10.95579 6.20149 -5.8872633 -2.158522 -24.870554 0.06629045 -0.15499315 8.991219 4.5591197 4.1932354 -8.256174 -10.521884 5.407506 3.5549214 -2.7296617 4.018669 -9.9168825 -28.402746 13.206662 -9.818749 -17.842518 -11.975566 -8.201045 -9.501182 2.740316 5.115766 8.000088 1.1153588 -10.115783 4.648205 -5.923861 0.9214492 10.879817 18.985746 4.1850877 -6.4581747 12.672836 1.3963511 2.4069808 -10.621659 2.5552595 -3.3311758 -0.8849674 -5.6165195 -0.21368095 -1.1399201 10.473035 -2.075442 24.870369 10.639761 -1.5953871 11.259727 2.8545687 17.218607 -0.5812692 -0.119526565 12.163599 -4.7163987 -4.81326 3.6940734 -10.544567 7.035866 8.702015 -8.562288 1.8305026 8.410655 3.23403 -1.4481521 -5.931842 0.84666723 8.064082 -12.85925 3.635371 -3.9692528 -5.897567 -19.082434 11.510232 -0.33773327 4.861055 -13.613261 -8.611713 -5.5958376 5.655063 8.318254 -5.9207807 10.95598 5.700652 14.181998 -2.3614593 -1.9627702 -2.2746084 -1.006015 5.4767423 -0.60255724 -0.9708178 7.580691 4.872553 -1.8390756 -2.333338 12.347586 -0.094656445 -15.127462 -4.362542 6.913576 0.24778219 -5.4136252 5.4154572 1.5412076 6.1485715 -9.465393 1.6117086 -0.29641044 -3.0173485 16.08691 -11.340539 -6.44857 8.805035 10.836833 10.99088 10.23305 5.882084 -14.367659 -2.9846888 7.7688437 -20.732817 20.046633 14.474844 -13.261569 9.171624 2.9561331 7.7694936 -15.993302 19.282137 23.689236 2.2397552 2.3260944 -3.827803 24.490435 12.619052 -10.402133 -1.7311858 4.5983276 8.382426 27.188976 -15.016425 -7.473801 19.166807 -14.836033 2.0838137 8.689446 4.32176 -15.015111 6.7748604 1.852869 5.4530168 19.980354 12.7797 24.269396 -6.190109 -21.680914 0.04876733 -10.1021185 -4.850875 7.134 -2.5854259 31.58964 7.4848747 -12.079737 3.8984003 7.712096 15.037884 9.508492 -3.3857725 -5.3880677 -0.2763059 21.21127 19.815248 -7.7239914 -9.43007 -10.088769 0.7220189 -12.553407 4.2184668 3.3437438 -2.2719755 3.0247202 -6.5873957 6.706113 2.252093 9.808405 8.541613 2.8323567 3.9884617 1.5794991 7.5474353 4.2654543 3.2372894 3.1268404 1.3731177 0.06270036 -0.42160162 7.262425 14.952902 6.8745284 -1.8400576 -2.3168323 1.1594734 0.995061 7.7639203 4.558239 -3.8842757 -7.4367085 -3.4396114 -5.932586 11.327299 -5.0563483 0.7516039 8.656183 -6.082719 -2.5512369 2.0260246 -1.8200511 12.149338 -8.245646 -8.000736 -10.904455 6.4968843 -0.09261124 9.444338 0.33382797 3.1801226 -0.9583232 0.8930278 0.76974785 -0.9286951 10.931149 0.60530335 -17.451881 -6.5891247 -1.3719592 -1.0474472 1.0426247 -5.4860163 12.877522 2.954281 -1.2967694 -7.5663595 -4.90242 0.8623818 6.802373 5.37223 -4.487204 7.3404307 6.616671 4.1154075 2.5491402 -15.075458 -5.9014897 5.1975617 -4.4979925 -8.97004 3.0322132 -1.8888202 2.8830688 -2.878909 8.1003895 6.5734706 13.517128 -6.430253 1.0731927 -0.20493567 -1.1208743 1.4521248 19.3871 17.880342 -2.9384093 -8.504793 7.5680995 6.8996058 -1.7817411 -0.40251106 3.3201015 2.1402645 15.603415 -8.7758465 -6.5662208 -1.7903222 15.229999 4.501426 9.734835 -6.8332143 21.627316 -7.603302 3.3123682 -20.31309 -5.556755 -2.79597 11.445229 5.5615764	Alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-D-GalNAc-ol is a glycoside consisting of N-acetyl-D-galactosaminitol having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position. It is a glycoside and a glycosyl alditol derivative. It derives from a N-acetyl-D-galactosaminitol.
67542	-2.9930634 3.696221 -3.6940153 4.3591623 1.3228874 -1.932911 -10.199056 -5.1704454 -3.3482778 8.432299 7.736268 0.10960685 -6.015991 10.894665 -8.488737 4.544845 14.674452 -7.926978 -12.126286 7.672464 -18.87733 0.13096434 7.769119 -5.5604963 -10.660736 -1.504054 4.4468756 3.7929316 8.744862 1.5326096 -8.656209 8.650359 6.539775 11.450982 -3.1076765 1.5864772 19.506723 0.6923786 -4.575878 -0.6028462 -6.417153 -3.6591785 -1.3809456 -3.2997613 -11.335568 -3.9584622 5.846212 -6.22353 1.3717916 -3.8998785 5.921563 12.652608 7.855734 -4.237268 0.0327318 11.610884 5.23533 -7.9324026 -3.9761877 -6.453313 12.202227 -0.52694786 4.02364 -0.05216223 0.963946 1.3125001 7.8534784 1.9839118 8.732647 2.7008839 -5.358856 8.186959 -0.64325154 2.3431103 -4.9240828 -6.729046 4.135226 0.24581459 12.934919 -8.357003 12.203709 -2.0432003 -2.5580826 -1.2443717 8.582451 -8.570968 4.09398 5.14311 11.843351 3.989166 -12.873737 -16.418549 5.9938154 0.95448714 -3.248455 3.0759623 9.877703 -2.5190868 -3.256055 7.980945 9.416563 0.21662518 6.873294 -2.3217034 -8.751112 9.141558 -2.2992353 13.647992 2.6077173 7.9440565 -9.042107 0.6365225 2.84342 -4.648129 -10.482787 -6.0212665 -14.592122 1.511722 1.0756214 -1.3916367 9.410929 -9.419058 -8.054268 -5.9236617 -5.3891 -5.192429 11.805941 10.670734 -0.1759088 10.746326 4.9137397 -7.8132677 -15.883293 9.249779 9.196487 8.488148 1.5814502 -4.75173 2.1928713 -1.0985265 -1.0256356 6.3273525 9.12575 15.553087 11.034793 -19.685543 -8.158126 9.0857935 -6.8710065 4.371792 -4.278296 -13.070617 0.6615356 12.368153 -3.0311599 -4.7028856 7.3911543 11.135257 0.7818202 0.048239775 2.7719116 -0.9272488 -2.7477982 0.8646607 -12.047866 -3.6599236 13.985411 -3.9510581 -4.4730396 -4.713383 -4.168902 0.9336848 14.1449995 1.1187953 14.829519 -13.142124 16.184008 2.3304174 -1.8574013 7.014607 14.252305 4.327745 -0.96875536 -4.4972267 12.9957 2.6910827 -12.240516 1.7454591 10.556305 6.140072 18.663454 7.6822414 2.6335096 -16.305798 2.3397374 -0.33696207 5.690563 -3.5718858 -6.1580663 11.138207 2.9272146 6.477615 1.5747803 2.6594121 -2.9102 3.001009 -7.7154875 -7.023977 6.818172 3.6320212 -3.935297 4.9313807 0.6193676 8.086292 12.213869 6.992209 -7.412189 5.7619567 -11.797205 -0.99172306 7.5977097 -5.5166407 -6.6096063 -10.02384 -7.0659347 -6.5339193 -2.4872446 4.1086154 5.1134744 0.5517711 9.545581 20.212873 3.5107899 -3.3615549 1.2949163 8.21737 -4.7066536 7.7154107 2.0294242 -5.3920393 2.144177 3.4519842 -2.4721801 14.541279 0.8420015 0.12547301 8.479931 6.5322933 -12.552356 -2.6246862 3.7780247 13.686749 13.472974 0.9314178 -13.75666 3.8017633 3.330677 -9.651719 2.451414 -1.5922606 -4.7076635 4.750827 -2.6549637 -1.0386326 -5.115832 -8.156322 5.3486795 -2.635438 2.890436 -1.5939287 4.397404 1.1033682 10.49512 2.441441 20.736538 -4.746591 -1.2486359 -0.521988 -4.368361 -5.220589 -13.750189 5.0309978 -14.986478 4.0063004 4.8765006 -0.7682129 -8.487635 -14.147268 -3.8679106 8.301797 10.678899 5.575516 9.534516 -3.9496338 4.0679793 -14.400249 -0.6988059 18.300547 7.272642 4.546214	Perfluorohexanoic acid is a monocarboxylic acid that is perfluorinated hexanoic acid. It has a role as an environmental contaminant and a xenobiotic. It derives from a hexanoic acid.
86289265	6.344001 20.95218 4.4385247 -7.617698 7.998698 -24.846085 -3.2006888 16.620457 4.069507 13.565693 15.735618 -16.124582 -0.79603994 7.652867 4.9923997 -9.18823 7.0032787 0.70789874 -34.939663 13.574621 -20.667377 -18.270166 -18.42126 -19.45636 -16.26794 9.148372 4.0368934 19.113945 -8.736076 -15.179145 0.28820336 -1.2886001 3.7194116 17.399063 20.19859 9.003882 2.229757 22.775309 -0.12379576 5.24621 -13.216998 -1.6635251 -5.022908 -8.542836 -21.981705 -0.35835594 6.3899903 1.3157988 -1.9807825 11.888667 21.50888 0.62168443 13.42625 12.889388 19.210024 -7.197271 3.36409 -1.5645618 -7.873438 -13.8995 3.758362 -15.453936 11.883261 20.345465 -2.959822 -0.95500386 4.9656773 1.1218219 6.171459 3.6726434 0.23441309 6.7131395 -21.933851 10.9963875 -0.9589113 2.804735 -17.46388 10.889549 5.551387 6.292988 -10.054353 -9.927625 -0.6773665 11.2029295 2.4380722 -2.526469 13.405617 7.2451096 19.400099 -12.172979 -3.5214658 0.69703406 9.069807 3.436244 -5.432931 -0.9479805 14.97044 -2.680237 8.109915 5.539656 11.570085 10.438403 -13.106976 -1.6650027 -3.7722552 -0.3264891 2.516841 0.64683264 8.3066225 24.443352 -18.735415 -1.9762471 -13.927059 -3.2289762 13.749803 -3.1530113 -2.9184506 3.1498518 14.690366 15.954848 20.19848 0.25023004 -27.411316 -0.73765564 11.9445 -25.116528 29.8691 17.278215 -3.009857 22.27141 16.409475 -1.2681016 -18.800032 20.55589 28.588156 -0.31226587 9.424588 1.5858389 30.653925 16.147055 -3.719127 -4.80809 4.5869007 17.795958 30.292364 -26.806568 -8.88521 29.117567 -26.220133 5.020859 17.291798 0.31729794 -25.404875 5.2612267 -9.795226 6.9835935 21.71098 23.858864 28.219894 -12.209611 -17.006283 1.514926 -24.357145 -11.781061 10.91181 -10.430433 31.758307 14.602401 -16.832624 0.08068344 8.299954 14.436013 11.751898 -6.043193 0.57109374 -6.417653 28.412985 10.716677 -6.3638783 -8.044111 1.9652538 -2.299739 -7.9227886 -1.127532 18.063131 3.3072288 -2.3557656 -4.306633 4.230396 1.1350406 16.021513 15.224354 2.361557 -5.058434 -5.130799 7.963385 2.6596286 -0.95899236 -0.92222506 -1.5225316 -10.097849 -10.917299 13.306695 16.979746 3.1022034 0.68748474 2.5445297 -3.3635275 11.427838 13.3391285 2.9145567 4.3799715 2.336437 0.3564523 1.5464143 11.931489 -8.501564 7.864803 15.196271 -2.6327617 -4.9388614 -6.9609456 -9.743519 9.86121 -21.917582 -9.312334 -7.44461 1.8713826 -0.63110346 0.25547397 -0.51934433 12.63426 -9.066223 -6.729985 -0.91513675 2.532896 21.201365 -3.3731003 -4.6756587 -4.3712587 5.522711 -0.86720645 -0.20085666 -5.5537896 12.819035 -1.3215034 2.7280893 -9.940445 -5.0257945 0.94294465 15.883995 7.323726 4.513673 1.3876864 -1.9336942 7.2380843 6.0759706 -22.651665 -7.9352565 -4.4962354 -2.7707856 -11.051854 -5.0112767 -4.04862 8.298695 -4.027435 8.695179 -0.0991777 11.271316 -7.3610663 -1.9338579 4.3665247 13.436772 -1.648615 21.502085 9.285399 -5.202053 -14.451374 2.4935899 0.72619593 -0.1588166 -6.865652 -8.721991 -0.17945628 14.970303 -8.631645 0.6520214 -6.7876344 11.126242 -3.4732559 16.866545 -3.5752165 16.868166 -5.5944567 3.755762 -19.842865 -0.24623495 8.042491 8.107466 9.099126	Undecanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of undecanoic acid. It derives from an undecanoic acid. It is a conjugate base of an undecanoyl-CoA(4-).
25245190	0.20085633 12.635523 2.8067088 0.20954344 2.4948008 -22.669964 1.8151324 6.862927 13.51809 4.2907777 5.031991 -8.145885 -7.3633013 11.004766 3.2020445 -5.019127 4.448022 -4.466692 -25.48518 12.781272 -10.989798 -16.10668 -13.951533 -6.046007 -10.67721 1.1291577 0.76962453 8.865046 -1.9207641 -9.996492 -0.18633534 -2.515121 4.099565 9.4904995 17.74407 3.110712 0.051625192 9.964676 0.43886 -1.0746056 -10.004697 6.188645 -1.4762197 -3.7330177 -8.336975 1.0698107 3.372172 4.5592284 -1.4870545 11.925155 14.847087 -3.8974192 9.6612625 4.880704 14.915909 -4.548883 -3.8769946 1.7159194 -8.309973 -3.8866153 4.803875 -5.681194 4.1563497 5.9552135 -6.21329 2.412387 5.12205 4.214648 3.5320516 -6.319667 3.0345294 6.2862077 -13.52758 4.8476124 -1.2407013 -3.9686317 -18.585182 11.01935 1.8465823 4.2932024 -7.663866 -11.381453 -3.289001 2.39713 1.2748185 -2.659202 12.953994 6.100511 9.949831 -5.6033683 -2.4641361 -1.1162643 2.6305146 3.746961 -6.474746 -1.1731436 12.266644 0.07672274 1.9952447 -2.5793974 7.9828935 3.0750015 -15.864772 -1.8094764 6.221564 0.036661364 1.4953507 -2.1650846 3.2387004 11.240714 -11.22804 -0.83957714 -0.8528105 -1.5042169 17.218147 -5.037692 -2.31392 0.69555914 12.321787 8.634702 12.901061 0.07015682 -19.005747 -3.4407434 9.562204 -19.96051 21.12792 12.151657 -5.841257 13.944175 4.185419 5.046801 -16.339169 16.539324 24.884178 3.6040175 10.237652 -1.172558 18.597044 16.305973 -2.1042044 -3.022263 2.9652832 7.7393613 25.877937 -9.081463 -4.451557 21.661818 -14.264893 1.3369472 12.18281 4.220754 -19.28186 0.35146555 0.505376 5.5361266 18.886131 12.508195 18.246498 -7.1535296 -15.057072 1.7723308 -16.895927 -3.7592442 6.87095 -8.807869 28.791395 8.072131 -15.056861 -1.5021033 9.073973 11.05442 10.759088 -5.3630257 -2.1480238 -3.25153 17.892086 10.9027 3.3379707 1.3865051 -7.372811 2.0994258 -9.872475 -1.4211674 3.6762986 -5.0620437 1.2403804 -5.873975 2.627991 -4.0150065 10.882445 7.439017 4.157815 2.8847966 -4.307002 7.122741 4.2636075 -2.1572409 -3.7550468 0.8369835 -5.174425 -7.0408025 7.193978 15.000252 7.7719913 4.1365623 0.47829965 -2.401169 5.3815746 10.529179 3.275221 -1.5315094 -6.2842593 1.4377198 -4.494685 7.364898 -1.8460698 3.3304594 7.6891017 -4.7232504 -3.8732703 -6.9757957 -4.941066 6.191215 -6.595641 -11.119445 -8.012199 -0.9200793 2.732285 -0.31479502 -0.29118747 6.3037834 1.4766506 1.5525085 -3.5695753 -1.4321756 12.439176 -2.1757514 -10.033826 -6.032299 1.449413 -4.515475 -4.2325892 -5.0604715 9.962594 -0.058875315 3.278804 -5.213293 -2.1977465 -1.9193667 7.392599 5.739344 -0.9304806 3.8710704 3.6427336 10.496186 -0.08393562 -16.106506 -6.312048 1.5499076 -4.5660768 -4.964423 0.033423446 -0.85749614 2.110492 -5.123347 4.528561 4.1485415 7.675353 -2.9352896 2.0273147 2.9598603 5.4096165 -1.4954329 17.385284 13.012746 1.1986969 -10.027126 4.442741 6.5487895 1.8695717 -7.358899 -4.1868396 0.5479711 10.174128 -10.816761 -4.1569753 -7.1267548 10.18176 1.3902282 6.2218223 -5.101739 18.164745 -5.808534 4.691126 -13.336408 -6.12676 -0.79121566 6.8502674 7.1556726	UDP-N-acetyl-alpha-D-mannosamine(2-) is a UDP-N-acetyl-D-mannosamine(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-alpha-D-mannosamine.
5459377	5.771885 9.265424 4.1369348 -10.634771 7.048272 -9.901172 -4.3699126 9.934488 -7.2899384 5.7327147 12.688361 -13.338922 2.7969217 -1.3816196 -2.2589567 -8.625608 -3.0463953 8.8923025 -19.278002 0.30248186 -9.464503 -8.47417 -0.4433012 -18.501833 -7.611198 12.13576 -1.0831003 15.940914 -10.5732155 -12.196867 0.5866708 -9.39371 -3.3288567 9.264706 12.707153 10.347682 -7.524528 26.030071 -2.406063 11.222145 -6.5899334 -12.352001 -3.4399958 -7.030302 -19.038294 0.72681963 -0.36372888 3.6932797 -0.7125642 7.6235967 15.136917 3.5612245 11.231743 6.84773 11.56715 -13.117208 2.8776994 -3.5204132 -2.8227985 -6.9626126 -2.1871405 -18.311918 4.2227783 20.454575 8.369542 2.979178 0.6322207 -3.9795122 9.049014 -3.8118029 -1.2750947 -0.21661165 -10.269555 11.193551 -2.5718029 2.3814886 -7.5070333 9.881502 2.5850177 5.7480445 -10.41475 -3.124303 -0.8658173 9.999855 2.6430004 -0.46641356 9.180073 7.984668 21.502937 -9.03665 1.6315674 10.084884 10.761439 -2.5480134 -2.1676106 0.46907324 8.405016 -1.4273462 11.418529 12.0509615 10.399097 8.280282 -6.8580985 -1.0270551 -18.862986 6.577299 3.6790707 -3.363038 6.9184966 19.061699 -10.099047 6.232226 -16.09601 -2.2465646 6.229946 5.2983027 -3.1825361 5.4458404 10.070124 13.305515 21.121864 3.9822276 -14.331318 -0.81050074 6.975872 -30.864035 17.244421 21.462456 3.9765105 14.367433 18.943224 -11.710999 -8.908568 8.999372 13.315786 -0.52379954 8.988258 5.6253867 24.676504 1.7795281 -11.538368 2.4024541 -0.7858814 7.4760976 22.059921 -25.595387 -5.2574587 21.313698 -14.947814 2.9458184 7.896145 1.4125171 -15.815107 3.3179808 -9.576216 8.50648 10.200332 20.173658 27.455256 -2.5220346 -17.184072 6.2643065 -12.654645 -13.299198 14.673056 -1.0993484 11.389383 17.413755 -10.227746 13.618025 12.367068 18.646248 -1.305055 3.0836892 -4.25371 -2.119624 28.263779 9.136822 -18.289865 -21.96509 2.7126386 3.5013273 -9.49274 -2.186771 12.292048 7.406832 -5.9006643 3.6265326 7.1518035 13.50231 7.441153 24.824734 -3.2019434 -2.133588 -1.4086667 -0.0072882622 2.240532 12.12751 6.092714 3.1494534 -14.616381 -3.208712 6.050051 6.8938975 5.841942 -8.6866255 1.7234381 0.6089996 2.0706937 5.017117 -8.830022 -3.2305658 6.5468655 -13.9811735 -2.7046998 1.1482576 -10.425136 0.15372321 18.809542 -4.51654 -6.11397 9.933663 -10.298859 7.065054 -29.69162 0.36158627 -9.399571 0.522791 -8.460406 10.221729 4.110001 6.7764187 -9.763397 -11.090038 4.0764165 2.0866067 21.458416 -0.7511126 -9.465303 1.1765571 -0.5635762 -2.6439772 6.7543817 -6.4873476 7.344951 3.878647 3.8051038 -2.6293616 -4.4578505 11.352598 7.9222283 1.524049 -0.1384157 0.8712002 2.4858701 -3.083498 8.985244 -13.244491 -10.420263 -8.05785 5.560447 -9.912841 -0.27345264 -9.959872 14.980725 -0.8761252 0.2716479 -10.793264 12.477313 -6.307882 -9.161023 -4.480675 7.077721 3.4819093 5.9871173 19.78011 -6.4890027 -11.147555 11.621771 -6.6304517 -5.084866 -4.5023203 -7.8819222 -3.1252453 14.577862 5.956088 5.876848 -4.751128 9.152993 6.15994 16.841541 6.04082 11.603655 -3.4126465 9.715633 -14.201995 3.5336773 3.1957166 7.9449987 10.857878	1,2-di-O-myristoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl). It has a role as an antigen and a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine, a phosphatidylcholine 28:0 and a tetradecanoate ester.
46224581	3.02729 2.1066422 -1.3939444 -2.1623287 -2.612371 -2.4180443 -1.9608542 0.017052796 0.25112012 4.9116845 1.0676845 -0.5858848 0.043799043 5.5399265 0.39570987 0.9065808 4.8922954 -1.8412354 -4.0696445 3.3464112 -2.4500666 -4.2679973 -5.261756 -2.1224117 -4.064121 -0.060088053 1.1666201 7.428278 0.10928613 -1.3819008 -0.14146903 1.2306138 -1.3973805 1.3446261 5.5231037 -0.8173099 -0.92720956 3.8070376 -1.4641775 -0.399148 -2.4301085 1.7767787 4.1440816 0.4760068 0.18222497 -2.3810067 0.65788317 -1.4841877 -0.7346945 2.9412816 3.0434856 -3.0661821 2.3790548 -0.7208494 3.1085985 2.0505924 -1.0786169 3.0010908 -1.2362142 0.45775324 2.1285388 -1.4401668 -1.2756382 6.017512 -1.6659584 0.3790368 0.2866044 1.046505 2.6551876 -1.8863864 -0.5135599 3.277246 -3.845671 0.5094153 0.93539935 -2.4349349 -4.924814 3.8276627 1.5667187 1.7625623 -4.8606052 -1.3571864 0.6896992 2.9598308 1.922901 -3.8864222 2.7272623 -2.2926445 5.476666 -1.8246555 -0.00017616246 0.8145509 -0.37519878 2.4278693 -2.2577534 0.4662235 0.33708698 -1.4865116 -0.088848144 -1.9958187 3.2082946 -3.7630641 -4.858744 -1.1162295 2.4956548 1.7977371 -4.1491127 -3.6167545 -1.6428115 4.6010575 -2.785737 -0.14556362 0.95374364 1.045331 2.318599 -3.6800687 0.21201894 0.44670194 3.2608716 2.2953455 0.628618 1.10485 -1.3965873 -1.1494919 2.47153 -6.762869 4.904751 1.2834126 -3.0024822 3.183651 2.2033224 0.82474834 -6.6129775 3.6293957 5.2484794 0.43110007 1.8392848 2.1036527 4.6131372 3.7726564 -2.9506903 -0.092136614 -0.4239737 2.6135826 1.7516268 -3.0298264 -1.5011975 3.586781 -3.8709893 1.726569 -1.5832094 0.79317033 -3.0319455 1.5539422 2.4624805 -0.74140453 3.0971947 4.090475 3.7764025 -1.848245 -5.351014 0.70828474 -2.4815524 -1.9081916 -4.391644 -1.2582062 3.873972 2.6251478 -2.8950422 -0.12834457 -0.22985923 1.4534127 0.3448703 1.4709867 -1.4996252 -1.3055793 2.0382864 4.2105436 -0.17766203 1.33343 0.6355305 2.1801934 -1.999252 -0.43053785 1.9902298 -1.5695407 -2.8164332 -1.2849975 1.630982 0.94406366 3.3082306 3.1449096 2.0531495 -1.6812652 0.622569 1.6881318 2.4432838 0.30842635 1.7654233 2.8663704 0.7946879 -0.27576905 2.646857 3.1020021 2.113649 0.9244163 0.9269715 -0.5817096 0.34730148 2.807414 0.9616575 0.06769118 -2.3172781 -2.300713 0.32947323 2.0010157 0.45780933 -2.3915653 0.2867006 -0.4083565 1.0940651 0.637511 -0.6047922 1.8540714 -1.822975 -1.9328073 -3.0294983 1.7701203 -0.7246907 1.838925 0.5079602 -0.8519187 2.7892137 -1.92502 1.3832188 1.9570262 1.6533617 -0.2880903 -1.3217843 -3.5351636 -0.9963511 -0.16349119 -0.4595006 -0.15925321 -2.0144823 -0.55110276 -0.4100432 0.4322779 -0.59871024 -2.7758856 1.7422652 1.3233042 -0.519852 1.5258687 1.2707523 2.6809273 2.6741686 -3.3634107 0.28005305 1.4200134 -3.5095599 -0.28825265 -2.6827247 -2.3086448 -3.406595 -0.6146218 0.95752275 -0.53383225 2.746822 -0.20422432 -3.2179291 -0.24026787 -0.18262576 0.81517583 2.7514777 -2.4472163 -1.0766598 -1.4321164 -1.0648907 -2.4152637 -4.8426394 -1.765789 -1.1116035 0.5873672 -1.1805177 -5.271399 -3.9730732 -1.8248818 3.5672412 0.9724572 0.23159084 -2.1221845 5.776732 0.98493177 -1.8364962 -5.6900177 0.6275655 -0.5406398 0.77916056 3.0170784	(5R)-5-isopropenyl-2-methylcyclohexane 1-hydroperoxide is a peroxol (hydroperoxide) derived from (R)-limonene. It has a role as an allergen and a hapten. It derives from a hydride of a (4R)-limonene.
5281641	-0.79255843 1.4073205 -3.1442657 -3.175588 -4.165343 -6.2486925 -5.916515 2.0804265 2.3264463 2.4996877 11.355221 -11.173291 -0.44730377 17.463058 9.220153 -2.0942 11.470533 -1.3203763 -15.549332 2.9541106 -2.6929007 -9.53394 -2.4146228 -5.5415044 -0.32123834 -2.0551083 -0.74633324 14.361055 -2.7499495 -3.814248 0.90284413 -1.3100371 5.1082582 4.5433764 5.8857718 4.2300334 0.6932118 3.1834474 1.9979392 -4.5127063 0.9964025 1.5098509 0.36376572 -12.218191 3.0687096 -2.4377637 7.565947 -5.05689 4.2417545 9.024965 6.7309365 -4.534656 5.150593 7.9036393 0.07828654 5.472804 -8.099508 -4.0826287 -3.991043 -3.5294085 0.44490224 -4.797662 -3.2913995 7.562396 -2.740739 -2.6440952 4.0395555 3.8581874 1.250217 4.7980185 3.2062376 -3.3854203 -4.9338293 -0.40533632 -0.7871084 -5.5707088 -8.012872 14.242872 10.815227 7.0749288 -1.262445 -4.58414 -1.6345916 3.5668423 3.071958 -2.364407 -1.8750291 -5.7333784 12.848885 -4.6480875 -0.54344714 -5.146689 0.7894366 -1.1513746 2.2098963 3.9629896 3.0562284 1.7623334 -3.1591525 -1.3917949 1.2085186 -13.125292 -9.905985 -1.712482 4.5870895 5.4511385 -0.39833978 -6.4761457 2.820388 -0.15125644 -6.350874 1.784289 -4.159963 -1.5114368 7.7293224 -6.467039 -0.6510587 -2.527131 5.671359 12.354467 6.756102 2.6327052 -1.6038933 -1.8715634 9.159098 -11.732148 9.526462 4.9678097 -7.509393 6.9637704 3.452063 1.7778037 -12.630585 3.9676828 14.905158 6.41397 -1.3053228 -0.16652107 9.061515 13.117145 -6.9869714 -4.2617693 -3.7491512 8.418371 8.787715 -11.053482 -3.084361 1.2096915 -8.700394 -0.7711157 2.566962 -2.6586275 -18.608679 5.1560483 -2.4035454 0.6967995 7.2297735 4.479981 4.1353903 -9.764088 -6.7744308 2.7791724 -1.9150901 -7.744823 7.578784 -2.673544 10.622348 8.760154 -5.1887627 -4.5654016 1.7340432 8.173332 4.871436 -1.2347038 -2.4362242 -1.0813667 4.4685373 5.0843854 -3.9466374 3.4290457 2.731273 -1.401267 -11.751276 -4.9422736 5.611967 -3.007308 -8.721294 5.277116 1.1551248 2.4904075 5.211627 2.708416 2.3116426 -0.5483651 -3.6959991 -0.9711339 6.0207644 -4.378659 -1.4703333 -0.32129565 3.1032221 -5.3939085 3.2863898 6.140516 -1.7814411 0.018942028 0.97052777 -4.90327 3.8593671 1.9220624 -5.6556416 5.6243205 -1.04915 -4.817129 5.5301 1.4368232 2.403224 3.9167726 -1.2684934 -1.2089785 3.560911 -6.4657764 -6.9807796 -1.2012944 -6.7211843 -3.023567 7.572793 -3.0867476 3.9580975 -3.878392 5.46529 8.870506 2.7008538 -4.4055142 -1.7278082 0.055430926 -1.0418195 -0.44221482 -3.1350582 -7.141735 0.31138983 -5.16342 -6.7922277 -0.9889817 -0.3175457 -0.67308223 4.6546183 2.1057248 -3.960353 0.50034857 0.828936 5.9134054 4.728408 0.2574342 -3.478189 -0.9307252 4.3610277 -7.547323 2.8687978 -8.07489 -2.3433917 -7.416477 -6.611076 5.2159686 -9.473393 1.6404716 0.28916237 1.6429172 3.3534436 4.820952 5.1976914 -5.9605894 0.6410737 15.434605 9.544088 -1.3720251 4.480685 7.847505 1.754639 -3.9140077 -16.349974 -3.600686 -8.791496 6.4621997 6.037074 -7.055795 -0.26670974 1.5820427 12.113729 4.50549 4.0895905 1.52727 11.04067 -0.7662529 0.3170625 -7.670184 2.2113287 -1.8777837 3.2741725 5.4471087	1-isomangostin is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 5 and 9, a methoxy group at position 10, two methyl groups at position 2, a prenyl group at position 11 and an oxo group at position 12. It has a role as a plant metabolite. It is a member of phenols, an organic heterotetracyclic compound, a cyclic ketone and a cyclic ether.
72715804	3.0092819 14.850439 8.18546 -15.815892 5.747597 -26.789045 -4.6178827 11.580538 -1.7202618 8.692778 10.25928 -22.575327 -7.0232563 -0.5615432 0.070005044 -10.118814 -1.2520976 3.8089159 -38.32948 7.522087 -17.795881 -20.20163 -8.342165 -31.457848 -12.568159 19.754263 3.2970853 19.26582 -10.503081 -16.151104 4.9594746 -11.685989 0.5764611 19.284918 27.140114 12.050666 -15.736413 36.67839 -4.584911 15.358983 -15.603762 -17.65982 -3.2968524 -2.81447 -21.960012 -0.3347507 -6.941676 13.496166 -2.1452641 31.766153 19.687506 5.973391 19.40218 11.200963 22.594355 -13.9089365 2.1400213 5.8847427 -1.3726766 -7.74445 -1.5568134 -29.241318 5.2134085 29.78631 8.780663 -0.052444212 1.2926198 0.16834158 3.0502243 -9.991186 -0.91391754 0.14194474 -15.542849 16.53962 -4.7857804 -4.149133 -14.125698 20.311771 0.22284311 4.9582415 -21.43868 -10.578633 -2.2004602 16.419289 9.259692 -3.5013998 16.638298 9.369917 31.02642 -14.223439 4.979767 11.531446 10.158187 -1.0952926 2.745886 -5.2484193 8.685001 3.3308864 9.943982 14.551178 18.876253 10.582091 -20.893671 -2.158002 -8.694259 12.999143 2.4648483 8.092747 8.322474 21.11644 -15.243193 16.03891 -11.66086 -5.4938087 16.064081 -11.178406 -7.807781 12.042842 21.227964 26.010044 31.083744 12.241077 -26.918056 -3.7709045 12.064364 -43.835224 25.869898 28.574902 -7.5752892 17.834425 22.90505 -10.039243 -16.405367 21.248363 31.221714 -2.4924483 13.419926 2.7317536 38.7806 6.971757 -21.60296 2.4337583 5.592425 13.599362 40.96658 -35.623234 -16.926815 34.395557 -26.483421 5.2347426 15.502643 2.885782 -20.536427 9.759215 -11.883004 13.317995 26.923641 29.226486 44.84426 -4.55491 -33.439507 4.7106915 -18.75853 -16.476559 20.906622 2.1642525 36.043022 22.850155 -15.824559 15.547349 14.000887 27.620321 3.1724272 -2.7006245 -8.569265 -0.45829982 38.491272 21.437613 -29.601328 -30.80351 -7.003111 4.7430267 -18.047861 4.470518 16.490644 6.4544706 0.4251093 -6.2525105 14.667369 18.65065 10.274689 29.769428 -5.876033 3.670428 -0.57742333 9.491974 1.4166046 15.885403 12.416595 3.8956988 -12.512818 -2.3184168 12.061922 17.626535 8.846238 -18.054186 -2.1154099 1.8972815 -0.48924118 7.508282 -5.0262866 -4.980215 4.042022 -21.18962 -5.12315 6.5414295 -17.655613 -2.0364587 21.695248 -14.203892 -9.316078 9.685632 -9.212064 16.72659 -39.62219 -4.0383587 -18.529274 2.4664137 -10.765418 20.521976 -0.93379736 5.3910046 -9.873345 -6.8000903 0.24045172 0.12471691 31.886333 2.08897 -19.984451 -1.581354 -4.722938 -9.724383 6.998836 -7.058373 16.725803 10.569152 5.827994 -12.670697 -9.888536 14.449174 14.764718 0.8587922 -7.227042 10.7188635 8.732414 0.3502629 11.861458 -27.685163 -20.3316 -4.867235 -2.2032025 -16.700579 1.3082055 -9.391793 13.434988 -4.573136 7.619829 -9.975713 24.330622 -8.776525 -9.76427 -7.765824 1.0079411 4.606016 15.659881 35.18629 -10.195489 -14.994345 20.916096 -3.1210024 -8.692422 -5.7324405 -4.193814 -4.633564 28.347097 1.3979579 -2.9118989 -3.5778906 23.86812 14.972761 20.359987 0.9225293 27.855646 -2.798055 10.543989 -27.361872 9.237804 -3.8670483 16.316437 14.117117	1-O-(alpha-lactosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having an alpha-lactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen.
12315238	-0.98838234 7.252719 0.16768283 -1.5214047 1.9641258 -12.785213 -5.0468397 4.8378124 7.3002434 4.0590506 2.3186986 -8.93087 -4.2980742 8.489857 4.691089 -1.1374584 4.1376243 -2.9316568 -16.338747 6.550147 -5.3159347 -6.82839 -8.294496 -5.0404553 -4.050126 -0.31696355 -1.4832698 4.9226484 -0.20873433 -6.8326664 2.0909965 0.76888627 3.5109704 4.4396996 8.960479 1.6438932 0.44628352 5.97059 3.1353216 -1.1742913 -5.7983084 2.133314 -1.0429424 -1.6389049 -3.9335556 -0.040553793 2.0603807 1.9632427 0.18767242 7.932124 5.815541 -2.2584953 4.2006187 3.5949533 4.721294 -1.8438041 -2.3095222 -1.5577815 -2.8402476 -4.337867 0.5922878 -4.013252 2.1826391 2.1261597 -5.262915 0.1093431 1.1175839 3.5221462 -0.95412624 1.1782831 1.2150587 1.6140757 -5.893179 0.36871356 -2.1025198 -1.0066711 -7.9105167 7.153387 3.6310112 4.2897353 -1.9005983 -5.006876 0.44408086 4.727745 0.6001581 -0.42442802 5.1803718 1.3807318 5.033167 -5.4469833 -1.57509 -2.9154348 0.7762828 0.09889059 -1.0002918 -1.395883 4.1021395 0.05050218 -2.6502736 -1.6008347 1.3249588 -1.3665557 -8.363767 0.39458498 5.7738085 0.13930327 2.2405593 0.21218306 1.3136759 3.7176604 -4.449312 1.6448568 -0.43228316 -3.5119739 9.845701 -4.659752 0.036197387 2.8562956 8.407038 7.264342 7.3194556 -1.0519062 -10.88181 -1.152837 6.18224 -7.2922344 12.538379 5.1958113 -4.6613193 5.411823 2.6160643 3.4274197 -8.823784 8.8877 14.35093 2.6432528 2.2526357 -2.9501355 10.264574 10.023693 -1.0475564 -2.2394118 2.8779192 5.0308065 12.6955595 -5.5563936 -4.6603866 10.058347 -10.201152 1.7209661 8.033128 -0.8624139 -11.985139 1.2465613 -1.9730949 2.0072134 10.868301 5.9196506 8.808696 -5.1165934 -5.7438345 -1.4729207 -7.776372 -2.8957613 3.5481868 -6.801876 17.46613 3.8665106 -3.7691314 -1.4113448 2.6615636 -0.15823436 8.704901 -4.497821 1.8714709 0.019533463 5.3468585 2.623188 1.3183752 1.8514367 -0.8348336 -1.4582638 -3.0689647 -3.1749182 6.181304 -2.9443765 -1.575733 -2.5394568 0.21638851 -1.9669049 9.450148 -0.13563429 -0.5572658 1.1158347 -4.493144 2.7105608 -1.4483135 -2.9872797 0.08387695 -1.2465651 1.6640415 -3.7483947 3.0102086 7.08522 1.6633128 1.2734839 1.9078411 -5.017463 4.886041 5.80378 0.8148217 4.2212367 -1.2746713 4.221281 1.0032444 5.908882 0.72608435 4.0180545 1.2402123 -4.875836 -0.89161 -9.284869 -4.368112 2.9517217 -5.5414658 -5.6254196 -1.5976703 -2.4698803 3.1972957 -3.3115377 -0.07707657 5.5703 -0.24845186 0.2871186 -1.7209843 1.3252137 5.6375537 0.4678336 -2.9549444 -2.4496171 -0.15778688 -5.7402062 -4.794991 0.67381305 3.9454708 -1.0473921 2.364813 -2.4503753 -2.2818604 -1.9584334 4.928214 4.1675253 1.3621459 0.6683384 0.921872 4.8296676 0.83281606 -11.274993 -2.163558 -2.701594 -4.095633 -3.938209 -0.32370806 2.914435 -2.0239573 -2.4650035 2.4745593 2.355128 1.6101935 1.2007146 1.8050411 2.809602 3.0640886 3.453102 11.435741 2.5319467 2.9526277 -2.5023205 -0.18967232 1.8272715 -0.43277657 -3.1025732 0.33454746 0.1891756 4.074774 -7.9318213 -1.5232041 -3.458059 4.354716 -1.6841214 4.0672183 -1.9809835 9.369185 -2.8654063 1.1050102 -7.830644 0.0626346 0.38388345 2.0757515 3.054199	Sangivamycic acid is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a carboxy group. It is a nucleoside analogue and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin.
56837662	4.034303 10.527319 6.2891774 -15.591448 6.146435 -17.599487 -4.631634 11.785161 -6.608096 7.3284407 10.107511 -19.790134 -2.3133993 -4.8086267 -2.3290455 -9.145135 -3.2627509 7.598623 -27.171392 2.1609383 -14.624303 -14.07482 -3.8831553 -29.509392 -8.272494 18.47147 2.315582 16.656717 -11.160587 -13.125258 3.8235683 -10.668844 -0.30012816 15.479879 19.551256 12.250826 -13.761111 32.89303 -4.68855 15.493585 -10.281807 -19.257122 -1.9253836 -3.0518818 -21.078287 -0.8400558 -6.5549603 10.229717 -1.547868 23.013714 16.672886 7.144017 15.560049 10.997898 16.427166 -14.703108 3.419203 1.5091108 0.71569383 -6.7719684 -3.0821126 -25.737707 4.3926973 27.36425 11.319076 0.6267712 -0.7369964 -1.5338042 4.2367 -6.969317 -1.3798938 -2.7617307 -11.851309 14.705025 -4.4844375 -1.536788 -7.1010966 15.679511 0.71656775 3.3926327 -18.31667 -7.4306045 -0.43518037 15.538241 7.0304027 -2.025655 12.405812 7.870209 27.747738 -13.115736 5.5424237 13.137209 10.834249 -1.9626265 2.7587361 -3.644246 5.663148 1.6095713 10.584088 16.141546 14.755944 10.98448 -15.228743 -1.3742251 -13.184639 12.047351 3.2307768 6.351556 7.9441986 20.3008 -12.703881 14.500825 -13.544031 -4.4560914 9.80318 -7.2715015 -5.243597 10.091297 16.831621 22.825733 27.36509 10.463237 -21.362892 -2.640017 9.659733 -36.237656 19.54167 24.937374 -1.9153389 15.105422 23.270956 -12.281983 -11.597217 14.960684 22.063612 -4.260314 11.703405 4.584128 33.001633 1.6422616 -17.78304 2.6468859 3.9521208 11.823628 31.831392 -32.868065 -14.0905905 28.558483 -21.84357 4.098209 11.650387 1.1961339 -16.007359 8.292146 -12.400788 10.384895 19.441542 25.068237 37.343456 -2.6686914 -26.471634 4.3603616 -15.653711 -16.336908 18.563047 2.8084266 23.794378 21.062237 -12.194626 15.648355 11.267075 22.80867 -0.3372369 -0.82476926 -6.771847 -1.3381528 33.42363 16.184975 -28.817188 -29.752504 -1.9001257 3.856623 -13.5499115 4.304084 16.146296 8.406372 -1.3708951 -2.5932846 12.890815 19.17467 7.8343887 27.642443 -7.0420494 0.9162997 -1.2595663 6.1185403 0.6727356 15.794243 12.089351 3.394743 -13.70954 -2.5689404 9.580724 12.402147 5.6753206 -18.16473 -0.22341257 1.6777045 -0.74460226 4.2455316 -7.1421967 -3.6469254 7.8708024 -20.428461 -2.4707255 2.7812996 -17.090326 -2.5626547 19.653759 -11.226598 -8.012154 10.900053 -9.992006 12.890369 -38.40426 0.28726953 -14.458249 1.0807225 -12.648307 18.387716 -1.1489832 3.9382036 -11.6772785 -7.995114 0.59827054 0.69984025 27.532251 2.410942 -14.063629 1.4788253 -3.1158884 -9.073805 6.9074903 -6.216805 12.2547 9.1906185 5.944537 -9.624773 -9.015624 15.176966 13.297923 -0.8384791 -4.6584163 7.7352476 5.760647 -3.1926594 12.087808 -21.93611 -17.635279 -7.353956 0.3851562 -14.16785 0.17727324 -9.0007715 12.756084 -3.0004334 4.3010664 -12.419167 20.239775 -7.672396 -11.072499 -7.8915205 1.8663715 4.781239 8.201208 28.953695 -9.817621 -11.925453 18.284601 -6.000431 -9.793066 -4.326532 -5.0975146 -5.3422585 23.298279 5.1846213 0.3228907 -1.913239 18.509075 13.2782 19.205177 2.993828 20.21351 -0.9235953 9.081209 -21.391691 11.139066 -2.5404992 12.806351 12.677996	Beta-D-galactosyl-(1<->1')-N-hexacosanoylsphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid.
21873141	0.23923168 3.504388 -1.7031466 -4.402838 0.19072744 -5.376803 -2.1112788 3.201984 -2.2284214 3.571323 2.1203606 -4.617383 0.037817214 -0.50143987 -0.094105326 -1.9425511 0.24114469 -0.17108214 -6.774822 3.5885837 -5.3755836 -6.151899 -4.4146366 -5.927119 -3.13971 3.9480827 1.5581102 3.107993 -2.6795077 -5.27902 0.41794527 -0.9736878 0.8500145 5.48345 4.936145 2.6340344 -1.3812457 5.7668805 -1.1279914 4.7586117 -3.7216268 -0.18222223 1.546255 -0.19734801 -5.0006027 -1.5068243 -0.37035114 0.6297226 -2.2699935 4.718209 4.517812 -0.120515615 2.383494 1.5645995 4.2129784 -0.063425384 1.3231483 1.5012448 -0.5319063 -1.3992281 0.19910148 -3.4058664 2.9320645 6.2520866 -2.6679282 1.3082075 1.6222898 2.3240185 -0.50477 0.6038976 0.13827951 3.7343347 -5.5064464 0.55796784 -1.4355123 -1.5367368 -2.5400047 1.277069 1.0720046 3.3824656 -6.015001 -2.8243663 0.35329437 4.736208 3.1593108 -3.514926 1.1590433 0.75945705 5.764864 -1.8151914 -1.3225706 1.5185741 -0.28615063 3.3206666 -1.0955509 0.7342365 0.22454597 -1.1790475 -0.9490112 0.836085 3.3952496 -0.23188677 -3.4980705 -1.6003791 0.6076064 0.027181849 -1.7957232 -1.1320227 -1.1825237 4.5950804 -3.568972 -0.66248673 -3.3115637 -0.17491654 2.861337 -3.7366679 2.0599575 2.9503222 2.8027766 5.1242304 2.304608 0.63415486 -4.6195846 -0.40362072 2.8507278 -6.1428146 7.7126646 3.9329681 -1.8358642 2.9982035 6.568249 0.34960333 -4.986705 4.194432 6.7671885 -0.36747783 0.8168078 0.89494705 8.818585 1.7101215 -1.0075879 -0.42622173 0.802482 4.2478824 5.2063084 -6.7858386 -3.6198733 5.916405 -6.0074797 1.7029128 1.7593555 -0.80391014 -3.5391064 2.1956325 -1.1545423 -0.41249704 6.5551357 3.9734008 4.979867 -3.0320363 -5.7909374 0.21646097 -3.4212399 -3.1684878 1.1689223 -3.6651793 7.105474 4.2098527 -3.6664026 0.13868847 -0.6678182 2.5217514 1.4751145 0.8110722 -0.45544088 -2.5025728 6.009426 5.3132133 -5.43558 -5.3998866 2.2401686 -0.6647336 -4.189664 0.48311043 4.602484 1.2166493 -2.3483107 -0.40744352 2.1228669 2.614047 5.63491 4.59019 0.91274697 -2.3769207 -1.536222 1.1359874 2.0785773 1.7498332 2.140462 -0.30238637 -2.533636 -2.8261857 2.5599492 4.6606665 -0.55305606 -1.4595653 2.3303301 1.1829292 2.3321586 3.4715805 1.1567459 1.4540374 1.4935766 -2.1833205 2.8114705 2.4588015 -3.6128125 -0.26837972 2.1696944 -0.93633026 0.26547384 0.57260656 -3.1007574 2.258187 -6.9416995 -1.1104007 -3.3197393 0.9997905 -3.0838656 3.0933118 -1.3671455 1.8929102 -2.7357755 -3.2579446 1.7121196 2.3754733 3.6577787 0.05733601 -0.08329734 -1.4583507 0.9269521 -0.6704637 -1.1642907 0.17600976 -0.1572479 -2.3497777 0.9226816 -1.2137277 -2.5370631 -0.5978318 6.257367 1.6377558 -0.6863067 3.221911 -1.2472688 1.7030714 5.457136 -5.406781 0.14799018 -0.68057686 -2.1546748 -3.1063426 -3.0104442 -1.4040674 -0.48267594 -0.4713777 3.343452 0.61827546 4.841834 -1.6661896 -2.965212 -0.17501587 2.429023 2.9114614 3.9969125 -1.7208536 -1.4084831 -1.3345095 -0.82911265 -1.9973602 -5.0556245 -1.4414858 0.47122133 0.96807134 3.9844115 -3.014707 -1.2639657 0.45690006 3.7662694 0.024111003 5.8235807 -2.128161 4.677478 -0.4240331 -1.7359798 -7.0944786 2.6282406 -0.32859746 2.6308844 3.2185295	Pyrrolysine is an N-acyl-amino acid that is lysine in which one of the amino nitrogens at position N6 is replaced by a 3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl group. It is a lysine derivative, a N-acyl-amino acid, a pyrroline and a secondary carboxamide.
20210	-0.054792717 0.18761416 -0.39367968 -1.9876559 -0.25992882 -1.7282841 0.21843836 2.653206 -1.5311227 1.4591917 0.23241007 -2.8074543 0.06275073 -0.90424335 -0.7436387 -1.6681321 0.98462504 1.0721958 -3.0177155 0.10939641 -2.1356273 -1.1699156 -0.46335948 -4.263252 -0.67407215 2.010882 0.17071004 2.9189248 -1.5906049 -1.9094001 -0.7601709 -1.2243683 0.89584684 2.6433673 1.6034015 1.9396696 -1.1551411 4.0692472 -0.2116505 2.7800126 -1.363743 -2.3523302 -0.13589801 -0.8727596 -3.7852364 0.31006455 -0.12654527 0.88963497 -0.5271373 1.788212 1.7827998 0.97412956 1.8780731 3.4996052 0.8890374 -1.1005193 0.23571149 -0.468292 0.33779922 -1.4003873 0.10879429 -2.8904366 0.9686017 2.940654 0.63236976 0.16625261 0.48877636 -0.76788676 1.5386363 0.25592196 0.73959416 0.57729566 -1.7232559 1.322284 -0.9005426 -1.000805 -0.011122689 1.1161039 1.5973256 0.36611173 -1.7161299 -1.8460197 -0.6174683 2.2271335 0.86830026 -0.9342492 0.35348213 1.7905957 3.0558627 -1.2377322 0.45973796 1.7049524 1.4102103 0.027721494 -0.023897149 0.15901823 0.26766884 -1.0136328 1.0154347 1.5921195 1.4002203 0.88759726 -2.221183 -1.4055898 -2.576818 1.5914468 -0.30577067 0.66418797 1.0186691 2.9872065 -1.4944018 1.3817537 -2.578326 -0.64211786 -0.16036129 -0.5670681 0.30616936 1.4347019 1.5606478 3.3539767 2.486581 0.64796895 -2.4221358 -0.51477826 0.8006348 -3.3925128 2.185098 2.779466 -0.11343014 1.8286787 3.3011863 -2.4210634 -2.2868743 1.1909747 2.4876235 -0.1429746 1.319459 0.54708105 5.4514785 0.10059425 -2.261075 0.28939533 0.40743136 2.593554 3.5655434 -4.912221 -2.3518019 3.6599255 -2.9792736 0.696821 0.5737486 -1.0091492 -3.140486 0.7858873 -0.83665985 0.6750772 2.6396554 3.039152 4.1883416 0.12092889 -3.7114253 0.33805016 -1.8867525 -2.1789646 1.0540422 -0.9065486 2.7387855 2.6604626 -1.4323809 1.9295937 1.2598194 2.0761237 1.0224376 -0.5200838 0.013432369 -0.89764136 4.312616 1.729862 -3.6621747 -3.0871735 1.8074839 -0.48173654 -1.5212549 0.7926215 3.1299841 1.6774904 -1.8130193 0.5259728 1.1475806 2.5746365 2.6373026 3.1965022 -0.318273 -0.7521603 -1.3329587 0.8289409 1.3371416 1.9751701 1.7023357 0.11861517 -2.7810373 -0.45377043 1.7117405 1.8578494 -0.33326128 -2.4638593 0.4441667 0.20002872 0.12068797 0.8788481 -1.4864165 1.4035287 1.3965781 -2.5367517 2.7808135 -1.1465682 -3.0665526 -1.3362129 2.9667616 -0.5356146 -0.29363513 1.8970968 -2.3988223 2.430717 -5.132627 0.723738 -0.9611486 0.8288664 -1.5723636 1.3871423 0.3674884 0.17798203 -1.8562537 -0.9695459 0.16425152 0.59906673 3.2442098 0.50035495 -1.3597392 0.29372758 0.5791285 -1.3250085 -0.42896658 0.39530534 0.93738115 -0.41019213 1.3206754 -0.301863 -2.11803 1.7728366 2.9681613 0.043652132 -0.08007914 0.69618624 -0.37439227 -0.5745113 2.9167914 -3.2286174 -1.1813701 -2.1244256 0.4017244 -2.3756723 -0.004744794 -1.115299 0.13515955 0.06985098 0.7417012 -1.9314926 2.3593786 -1.7119187 -1.6457276 -0.64068633 2.0947952 2.7272959 1.547311 2.4046006 -1.8507999 -1.0166056 -0.36935657 -1.9948967 -3.1125102 -0.19011435 -1.2062023 -1.8478254 2.0704873 -0.2553559 0.009800352 -0.72875524 2.5543044 1.0797639 3.7216234 -0.25047743 2.73598 -0.78417885 0.7187545 -2.9338737 1.9456085 0.55562586 3.1086962 2.0269105	6-bromohexanoic acid is an organobromine compound comprising hexanoic acid having a bromo substituent at the 6-position. It derives from a hexanoic acid.
5459960	0.9458271 2.7690358 1.3287779 -2.3934085 -3.0889764 -5.8408704 0.49967113 2.2264824 -1.1453999 2.195751 1.7312442 -2.7219872 0.29166454 -2.6189656 -1.709055 -2.3135843 -1.09317 -0.02515082 -3.4254892 1.8083779 -4.2205367 -5.666124 -1.9030546 -3.939806 -2.016807 1.4211539 2.9226804 2.4073892 -1.5846735 -3.5496533 -2.136896 -4.3255825 -0.0796915 1.8606532 1.771639 2.1245022 -0.47762632 2.659505 0.058567684 6.74817 -2.585678 -0.08918068 0.68199223 0.30945846 -2.6400943 1.5973487 0.061588354 0.58548933 -2.7775657 1.4369261 5.0557585 1.2248834 1.6937144 2.6634722 3.196461 0.54370123 1.5928218 -0.44855443 -0.5621392 0.0069500357 0.88657224 -1.6893034 0.8815357 0.5630823 -2.0129805 2.0448997 3.0236158 0.3280248 1.2066429 -0.34616673 2.4177778 3.0503173 -3.830914 -0.8238956 -2.7388017 -1.6681681 -2.8245656 -1.3049674 -0.14593282 1.6334671 -3.2543023 -4.3934426 -1.1758664 0.4687797 2.2698605 -2.709416 -0.6222456 3.3478403 0.4356066 1.2879798 -0.24343628 0.684792 -0.8009899 2.4738302 -1.8127701 1.8112875 1.6587555 -1.5551616 -2.9083254 -0.892148 2.4890518 -0.7055789 -2.526067 -3.431006 -1.7662264 -1.9131279 -2.2871788 -0.6057043 0.15326253 2.1373644 -1.1501307 -1.6885977 -2.5373752 1.1812859 2.3526914 -0.10257673 1.8337723 0.9054742 1.938221 1.6095456 2.1987433 -1.4273343 -2.407176 -1.9605134 -0.15260442 -1.8446267 3.936421 4.9448624 -0.22782832 0.36630607 3.5083263 0.41068995 -3.773465 1.9648774 2.8408232 0.809279 0.17168555 -0.86804914 6.2825165 -0.2982073 -0.22440349 -0.635741 -0.9554613 4.0733004 5.032334 -4.7147093 0.490684 2.0661478 0.9884423 0.7023507 -0.011758491 0.43484998 -3.6256452 -1.5426335 1.3055931 1.0159907 5.024706 1.4381716 2.5486753 0.04345101 -5.1382294 1.9220858 -0.1352021 -3.2173483 0.72575945 -4.3857574 4.4528646 1.5616878 -3.196656 1.405135 -0.38482958 3.2305775 1.5936862 0.37352803 0.38924077 -0.58146596 4.091705 4.2164865 -0.6219752 -5.1639247 3.253146 -0.88068575 -3.8563778 1.1453371 0.66548836 -0.85938466 -3.6066823 1.4673554 1.9439294 2.2126691 4.0951295 4.943 1.5541883 -0.6433277 -2.9745362 1.2421706 2.281513 1.4920293 -0.15542102 -1.8286425 -4.3536983 -0.7202809 1.3846164 2.9577842 -0.3572445 -1.1588349 2.2771752 1.1939734 3.156432 2.879855 1.0088437 -0.60552526 0.46539232 0.38230044 2.5691655 -0.416957 -4.171866 -2.2738273 2.2020788 0.26870534 0.41349036 2.744256 -2.486104 2.253895 -5.11732 -0.051844098 -0.066422895 1.6657065 -2.6932056 1.3882275 0.8161348 2.7605898 -2.3609529 -1.3445126 2.036887 -0.83724356 2.5565398 -1.7232342 -1.2706245 -0.6010548 2.1814501 0.45867836 -0.80290973 -1.055461 2.6467187 -2.5154862 -0.64617276 1.5183848 -2.02543 0.19383779 3.7222633 2.272192 -1.463602 2.3011203 -1.7645638 0.087566435 2.9501164 -2.5158074 1.2036723 -0.79405266 1.2877507 -3.7587066 0.56904227 -1.578005 -0.8141383 1.6150409 0.7463712 0.57649314 3.0047348 -2.616076 -0.5273765 1.5602062 2.4469159 3.8233078 3.1530423 0.15515412 0.75624484 -1.9790286 -2.1802037 -0.8293999 -1.9701699 0.51779807 -1.0242251 -0.8352744 2.7061927 -0.52903175 0.8192029 0.13658646 1.0636147 -0.26865572 6.052172 0.1833382 2.2948964 -2.778018 -0.5539839 -3.281257 -0.5516239 -0.32207793 4.1879177 1.1970055	4-hydroxy-2-oxoglutarate(2-) is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoglutaric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-hydroxy-2-oxoglutarate(1-).
44451219	1.2739162 2.8325155 0.4882972 -3.4431603 0.36078727 -5.629995 -2.3570538 2.294691 -2.5230026 3.780748 4.740918 -5.96727 -0.4299729 -2.6541784 -1.2089133 -4.235881 -3.0502827 -0.571512 -3.9400427 0.9550356 -4.7920036 -3.849162 -3.486313 -3.8707256 -0.7490901 2.8716495 0.19564141 1.8290943 -1.1591989 -4.5691776 -0.79517543 -3.6496794 -0.58758485 3.2415576 3.7941556 0.8496649 -3.1045072 3.5056617 1.4716367 4.357206 -2.9259913 -3.5722919 -1.1900319 -0.56182814 -3.659019 2.1681085 0.20398249 0.7496394 -2.8852131 2.6466308 4.9535804 -0.6039837 2.6963725 2.591199 2.1908956 -1.0013834 2.1213806 -1.753906 -3.0431497 -0.98967224 1.5470928 -2.7097704 1.7676961 1.3304121 -1.8514801 2.9684248 2.3478348 0.6520008 -0.93008304 0.31705707 1.4615723 0.8621475 -4.4551272 -0.79059374 -3.1995223 -1.1420064 -1.1934371 -0.15296453 1.1463752 3.5437353 -2.7211823 -2.8476639 -3.2414842 3.0384402 2.7193775 -2.7096276 1.3675684 3.1977382 0.5643509 2.603272 -0.9112712 1.8556293 -1.1780882 0.26568738 -3.1425865 0.7283527 0.336008 -1.2853025 -0.865243 0.62764645 2.6152525 0.7795106 -2.4619308 -1.094351 -1.6862336 -0.98423153 1.4711928 -1.1207017 0.49417222 2.0116944 -2.933196 -0.5299909 -2.7855825 1.2583792 3.7279098 -0.7816966 1.7381921 0.21714076 2.6251388 3.2591546 4.4271064 -0.8226366 -2.890702 -0.79746705 0.25672385 -4.3735595 4.872483 5.7137113 0.25838885 0.018282827 4.7913585 -1.6917667 -2.2889755 2.3750854 0.6977018 0.3224078 0.8325152 -0.4772914 6.373326 -0.9909093 -0.44659835 -1.497197 1.5963659 3.441818 5.1258197 -2.911673 0.12919252 4.7312074 -2.5714746 0.5083919 0.5779742 0.69591284 -3.667609 -1.3795544 0.61400425 0.14255238 3.5645645 2.1271625 2.6255176 0.5451994 -3.957045 0.767733 -0.83544517 -3.5760565 2.656151 -3.867493 4.577484 3.0239713 -3.709457 1.5355263 0.0905996 3.833046 0.8650004 -0.9648388 2.105669 -2.055186 5.6440806 3.0856814 -3.192581 -6.4111743 3.173503 0.37422076 -3.1740823 -1.1004299 1.4600205 0.34925747 -3.839092 0.9500041 3.2212746 3.3774195 5.0665293 6.489584 -1.4800837 -1.0308143 -5.386449 1.3263419 0.6899872 2.110921 2.068108 0.65316176 -4.3287845 -1.6936902 0.67223877 2.4573889 -0.28206706 -2.0172586 2.347676 0.9258733 1.6906475 3.1669989 -1.7978152 1.1861545 -0.24776 -1.0004971 1.7607927 -0.07778703 -2.6071057 -0.28750762 1.533252 -0.29254553 0.6747763 0.40281636 -2.3438945 0.3912339 -5.388866 -0.23085986 -0.4845915 -3.290062 -3.4119322 2.8180733 -1.3109131 3.0532181 -3.1565256 -1.120637 2.9892988 0.8610219 3.6367297 -0.7075941 0.9277932 0.3972842 3.084826 0.8539813 -1.2991182 -0.44100842 0.13089596 -2.5322018 0.6020862 1.5232413 -3.154667 2.4393122 3.0918112 1.331956 0.26541513 3.5206835 -0.44494295 1.5939585 3.0648007 -5.283027 1.4614173 -2.822431 1.8490628 -2.6473935 0.78200364 -0.8840778 2.4395587 1.4224979 1.9452176 2.364662 5.427363 0.29780304 -2.7947524 0.67612004 3.2090855 3.240589 3.7596319 -0.6738205 2.0741754 0.17575644 -0.68054515 -2.1220229 -1.949652 -1.8625025 -2.2296631 -1.3022188 4.2656207 -0.6826964 -0.028883722 -0.0075554326 1.637266 -0.7240849 6.7991247 1.278757 1.416213 -2.6556766 1.1720451 -3.950759 0.58472234 0.80269915 3.3538494 2.1631875	N(delta)-methyl-L-argininium is an L-arginine derivative in which the delta-nitrogen atom carries a methyl group; major species at pH 7.3. It is an organic molecular entity and a L-arginine derivative. It derives from a L-argininium(1+).
595	-0.7966759 2.9418123 -1.154522 -2.640514 0.69407475 -6.106575 0.722841 2.059211 -2.7076359 0.8909629 2.4278054 -5.639358 1.1472902 -1.0190959 -1.1867893 -2.5289576 -2.0225365 -0.51690257 -7.435534 4.818363 -4.208211 -3.7593007 -3.9103932 -5.4141526 -0.98087436 3.3662636 0.8907345 1.9881696 -3.529315 -4.221071 -1.4495645 -1.5164506 1.822941 5.5501604 2.4813406 3.3045814 -3.6836677 4.0892954 2.3243544 4.9283986 -1.1089872 -0.96371937 0.0818883 2.236455 -6.131014 0.4930343 0.2542458 0.7830161 -3.4149525 3.3930194 3.3860106 1.3860478 0.12711228 3.1739693 2.9867175 0.20658185 1.4010657 0.66802514 0.28102952 -2.6449156 -2.6584451 -5.212107 3.620411 6.946138 -5.1293335 3.121763 1.8296723 2.5920968 -2.5914643 1.9388134 2.8757608 3.4766293 -3.3606112 -1.0215039 -3.0046308 -0.23768958 -2.6892135 0.28013545 -1.4654324 3.6690357 -5.436418 -0.5169834 -0.25933558 3.400791 2.6154294 -2.7292032 -1.9185201 3.0356464 1.7271829 0.40913892 -1.206533 1.2528646 -0.7234814 4.0498667 -1.7444079 -0.12478444 0.44483697 -2.0908737 -2.62661 1.5548279 2.4413521 3.1099613 -1.4990038 -1.1913824 -1.1546739 -1.4815781 -0.7151177 1.6716921 -1.6188152 1.5968634 -1.4084123 -2.962895 -4.0563617 0.2569871 -2.256485 -0.8683355 1.3026017 1.4329937 2.7067142 4.113234 -0.06123376 0.7472856 -4.2920613 -1.42231 1.3402857 -2.7673512 6.733335 3.7004182 -1.9430423 -0.7573535 5.655997 0.8362341 -1.7316983 3.7883272 4.477694 -0.94563615 -2.0448997 1.5708991 7.16915 0.87910163 -0.5647007 1.1389881 2.077849 4.4954815 8.344574 -4.9953012 -3.1338212 5.0431733 -2.9528158 1.7681383 1.9096518 -0.6042328 -3.2227318 1.6307333 -0.254878 1.9790587 3.058471 3.477539 2.4844508 -2.198724 -4.6895933 0.9970667 -1.1922727 -3.423467 0.39130676 -5.243394 7.713127 3.9390824 -1.0725695 -0.3388363 -2.3134632 1.2710967 1.4235799 -0.53108406 -0.30432734 -1.1424725 10.040946 2.5564177 -4.3970137 -5.959696 3.231619 -1.9216273 -4.5477567 -0.257631 4.622566 4.998354 -3.1825361 -2.7436864 4.2245064 2.1414344 4.9333177 4.2143803 2.0801275 -4.763435 -3.1382916 1.5934358 -0.20834571 1.4196029 2.957235 -3.2564611 -4.945088 -2.464418 1.1821979 1.8939126 -0.36987793 -0.8559226 2.2059674 -0.78727585 3.4048493 0.55563945 0.36302108 1.5548618 -0.09637577 0.3042828 3.1013203 2.4400787 -4.358707 -0.42408603 3.4642332 0.7744234 -1.9487312 3.1113591 -2.650632 3.7974727 -8.539659 0.2532953 -4.0654984 0.33110428 -4.214569 3.8871856 0.7648579 4.949339 -3.416588 -3.150546 1.1371117 1.9397731 3.437663 -0.55252945 -0.91608196 -1.8516216 1.6757175 -0.09601922 0.7171856 -1.2404499 -0.3453049 -2.82469 0.61229986 -3.4945695 -3.7038794 1.1349343 4.582662 2.2116716 -1.4727163 1.7876734 -2.0213943 0.6070533 5.245197 -5.269686 0.54711676 0.70630383 0.5225963 -4.421517 -1.3415129 -1.1612961 3.026473 0.06659495 7.3883104 1.7642317 5.858432 -1.6073073 -2.2315898 0.04917588 3.8424442 4.4886456 5.075492 0.4015449 -0.41788185 -0.50865024 -0.804638 -2.9915874 -3.6344354 -2.1030529 0.21906628 1.6593201 4.9811974 -0.6372273 1.1083915 1.2612834 4.290164 -0.16037327 8.699141 -1.6501677 2.9175763 -2.7364051 -0.46898633 -3.7786567 0.7158562 0.6043461 4.0420065 0.4517652	Cystine is a sulfur-containing amino acid obtained by the oxidation of two cysteine molecules which are then linked via a disulfide bond. It has a role as a human metabolite and a mouse metabolite. It is an organic disulfide, a sulfur-containing amino acid and a cysteine derivative. It is a tautomer of a cystine zwitterion.
129626652	2.2627983 3.404296 1.402379 -4.593957 0.40895432 -5.4579234 -1.3813591 5.0664015 -1.7324605 2.6239626 2.3276794 -8.238782 -1.4560688 -1.4144757 -1.8941458 -4.7365665 -1.7339182 1.983602 -9.203608 0.3918161 -5.6018763 -5.927232 -3.7323415 -9.952425 -3.398294 7.3719826 1.389062 7.857059 -3.6575205 -5.9678593 0.28477457 -4.6073966 -0.45887306 5.7849026 6.882829 3.1237733 -5.1631293 10.761445 -2.3625212 5.724599 -3.6215842 -4.87192 0.76701844 -1.0420738 -8.2105665 0.32276857 -1.9022745 2.7195215 -0.53082794 6.8011446 5.6481476 1.8749695 5.3318424 4.9607906 5.094386 -3.6692364 2.1853695 -0.79109293 -0.19645229 -2.2185638 0.15010497 -8.759789 1.1218882 8.821246 3.2962704 -1.0588397 1.6297318 0.5051061 2.7486334 -3.2802272 0.5312078 1.3267028 -5.1956944 3.3793788 -1.9191239 -1.3355472 -2.7708416 4.987909 0.26567617 2.0010893 -5.5421047 -3.2896402 -0.80134076 4.48739 2.4506223 -1.3506148 3.8726509 3.2908566 8.244112 -4.564949 0.4062813 5.119958 3.5883212 -1.046857 -0.475051 -0.11152078 1.7885637 0.25808933 2.1601725 4.3106756 4.5525064 1.7089287 -6.099456 -1.4416969 -4.981949 3.8909197 0.39623126 0.70511985 2.8652885 6.986486 -3.7805407 3.6014686 -5.941904 -1.2369795 2.966775 -1.8769224 -0.1529792 1.8024518 5.0391245 8.351081 8.872757 2.9501164 -6.9287944 -0.70994717 2.0910268 -12.07818 7.4100676 8.678456 -1.0236208 4.276483 9.21159 -5.140507 -4.8844647 4.270869 7.3575397 -1.3805015 3.9870954 2.750118 12.018614 0.67786694 -5.535703 0.19683887 -0.070272714 6.1628437 9.835601 -11.123976 -3.9411986 8.955666 -6.152521 1.649698 2.4604814 0.013601851 -7.6164265 1.8728563 -3.2619655 3.041506 6.7553096 8.717844 11.481193 -1.271542 -10.03736 1.8761259 -4.473344 -6.9091353 5.340803 -1.0197914 7.26462 7.1084323 -3.8907743 5.2307363 1.9434441 6.764872 0.2581981 0.024974473 -3.0427432 -1.1595893 9.920632 6.0756 -7.335858 -10.229647 1.0397729 1.490574 -4.9341598 0.96480215 5.4086576 2.8750515 -1.730276 0.2477547 4.7372856 7.459407 3.1675904 10.295038 -2.7040133 0.33622813 -1.6607571 2.3481786 0.36263636 5.4421706 3.8192322 0.88100487 -6.0764685 -0.8006789 3.1782906 5.4724526 1.6218872 -6.490849 0.39437976 0.15254393 0.2146847 1.3483444 -1.679123 -1.5898094 1.5380094 -7.2698903 0.08840466 -0.3167713 -5.7442 -2.0419142 5.9829445 -3.1244404 -1.8725934 2.6905212 -3.7976449 5.126903 -13.717944 -0.42101285 -4.5103564 0.6318384 -4.6880817 6.0345 -0.20621532 1.6924676 -3.8953419 -3.630259 1.423628 -0.09521887 10.251413 -0.31735575 -3.690988 -1.0664304 -0.73680234 -2.0784538 0.9144843 -1.6880511 4.420667 1.9860423 1.8211111 -1.8719877 -3.1801107 3.767572 6.031392 0.68897283 -2.5013173 3.5311072 1.019783 0.21126252 5.6701536 -7.2648735 -6.1241913 -3.828014 0.8486482 -5.779333 0.4861123 -1.7748661 3.3684957 0.6639943 1.5867475 -4.572513 6.8778763 -2.9618356 -4.0766697 -1.668447 2.6279616 2.0617175 4.2779717 8.436721 -0.845392 -4.0832777 3.4958243 -3.0578663 -4.251009 -1.3279461 -1.6727719 -2.1178362 7.578929 0.23006144 -1.1317412 -1.0978642 7.4912376 3.5233457 7.875304 1.8690149 7.1562405 -1.0894221 2.1043346 -8.009911 3.3794763 -0.3242258 4.1041455 5.5230484	9,10-epoxy-17-hydroxyoctadecanoate is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 9,10-epoxy-17-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a 9,10-epoxyoctadecanoate. It is a conjugate base of a 9,10-epoxy-17-hydroxyoctadecanoic acid.
6436135	4.5458155 7.209603 -1.9889991 -5.40062 -2.6725714 -4.181391 -5.405183 3.7676103 -6.500029 6.882897 7.708202 -6.462076 4.2978964 5.053571 1.5810341 -3.733846 6.5497446 0.32657635 -8.8458605 6.307676 -7.1488123 -4.487024 -1.7762159 -8.811332 -5.136065 0.9877424 2.4923482 10.568895 -3.6949153 -7.3041205 -0.87837964 0.5805446 2.206235 8.351649 5.5867476 4.127913 3.9631991 4.1985826 1.0678499 2.6355572 -4.5864425 1.2961719 3.4376273 -3.0872936 -3.5093853 -0.75469226 8.186492 -4.9817767 -2.9043648 1.7623578 7.6838155 2.1785493 3.2673063 3.708806 1.1151844 2.9730167 -0.2848565 -1.2903283 -2.249063 -2.732646 2.4271631 -4.6855435 1.7591498 7.3766046 -1.2651491 2.8280501 1.046156 0.4738835 1.6852822 -0.6675024 0.37842956 3.147949 -8.5050745 -0.8447632 -3.0096676 -2.3811133 -5.761163 7.5270615 6.75779 6.703958 -1.3686051 -3.9385242 0.6954133 5.1598554 1.352444 -2.5278642 -0.24059066 -0.39521027 10.493606 -3.7874088 -2.4548604 -5.34672 -0.08583042 3.497161 -0.54178655 2.9322965 2.0355687 -1.6466606 -4.830601 2.047846 2.6377647 -5.6038413 -5.9387007 -1.317588 0.945607 1.111644 -2.170446 -2.4871056 -0.3562205 7.0209913 -4.42318 -2.6350656 -6.6036816 -4.4611406 3.053381 -2.7230086 2.729554 3.9659562 2.2479165 8.28824 4.2387133 -3.8759458 -3.2620711 -1.8838578 8.185032 -8.37637 9.859096 7.049136 -0.7218149 6.830845 6.7847843 -1.2130793 -12.32305 4.0123405 8.650227 1.784798 0.12593427 -2.7590642 7.4802027 5.5667377 -4.1424785 1.0650306 0.009078477 5.3012815 8.446217 -10.877437 -6.083224 7.302233 -8.115457 3.0665185 4.291918 -5.132875 -10.176009 4.0950394 -1.111264 -1.4549059 3.8194327 3.6880805 5.651772 -7.483749 -4.580972 -0.23828708 -7.7175026 -3.967456 1.5186687 -5.0778093 11.940201 7.4457545 -3.1057222 -2.4238641 -1.5220171 2.052109 6.2417054 0.7750243 1.5019037 -3.491506 7.301157 3.9518123 -5.8576937 -0.07710603 7.4356203 -1.1969595 -5.3605824 -0.61409116 5.4918075 0.65406734 -6.8706303 2.7669837 -1.547286 0.36210656 10.852138 2.613101 2.8998904 -3.405603 -0.30699193 0.32029432 5.6035185 -0.30954236 1.7847605 0.09369475 1.6969151 -6.714118 3.9826198 5.1989236 -1.1476315 1.2442415 1.3424382 -3.38037 5.402508 3.8408265 1.0110632 6.8164973 4.9673944 1.1664623 8.567025 4.017888 -4.41633 -0.80984724 0.49465334 0.22359553 4.794164 -5.7262783 -8.415165 -1.4555695 -9.085001 0.23166457 2.5153697 -1.8908297 -0.15773141 -0.90367514 1.8139265 7.0801444 2.336872 -5.1256638 -1.2311939 2.5461907 -0.37770164 0.77282107 0.6934041 -2.7799065 0.99370384 -5.355422 -2.1465764 0.4682928 -1.9400129 -0.52759624 3.0597587 0.74491346 -5.7312727 1.5239464 5.4297724 7.2929473 4.9948597 1.6213682 -4.7340307 1.1292478 7.31148 -2.7142923 -0.13089642 -7.979272 -1.7739373 -3.0082119 -8.802584 0.8168526 -5.1853213 -0.6217611 1.4075587 -0.48266396 5.4002247 2.8515105 -1.6381893 -0.70388293 2.9266713 6.9413457 8.387191 -6.1505036 -0.7388978 4.177387 -0.71768254 -2.8982387 -9.5601015 -3.7151055 -3.595208 5.206217 4.148476 -3.9382472 1.7943586 -2.1641798 4.4346538 1.4294897 5.0946074 -1.5799875 7.6714177 -2.8465266 0.9734669 -9.143852 1.9401473 4.042347 1.8799508 4.8619113	Cinalukast is 2,2-Diethylsuccinanilic acid substituted at a meta- position by an (E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl group. It selectively antagonizes leukotriene D4 at the cysteinyl leukotriene receptor, in the human airway, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus. It is used in the treatment of asthma. It has a role as an anti-asthmatic drug, a leukotriene antagonist and an anti-arrhythmia drug. It is a member of 1,3-thiazoles and a carboxylic acid.
70680345	-5.403567 5.6285176 2.6493754 -2.2974358 -0.6993522 -19.594402 3.0163536 -0.09795707 9.987576 4.1724973 1.8784713 -5.460156 -6.9192424 2.900583 3.31357 -2.5020845 4.119436 -9.713827 -22.241877 11.318716 -7.3587646 -15.814555 -10.8372965 -6.825267 -7.5900707 0.7761309 4.361871 7.727122 0.5308571 -7.4711356 3.1606743 -3.680152 2.658801 9.826396 14.734698 2.8195088 -5.328457 10.322496 2.9155965 2.3153267 -8.6781435 5.5437956 -2.530794 -0.25255167 -4.97353 -1.4223977 -0.28489172 7.325878 -1.5305401 20.105612 8.869286 -2.3641775 9.701068 3.6673932 15.51881 -0.83466107 -2.5169704 10.524919 -3.266358 -3.8322682 4.3260264 -7.3529525 3.6986969 6.80965 -8.558303 2.7304647 7.454148 3.7087924 0.7464386 -5.5417767 1.3392818 5.7277503 -13.460962 2.6985314 -2.4907596 -6.4708133 -18.286747 9.076453 0.6653582 4.06549 -11.626915 -6.950782 -6.572321 4.3126545 6.3595505 -5.067809 6.45532 4.1138926 10.589002 -2.0669134 -2.72873 0.0685459 -0.17568871 7.4816084 -3.4852688 -2.5390065 8.816594 1.713681 -1.5304685 -3.1612558 10.226806 -0.7573281 -13.3455715 -1.8402538 6.469155 1.7007827 -4.34403 0.6656218 0.4405742 6.942448 -7.955178 3.1599271 0.07019757 -1.0894899 11.996357 -9.151652 -2.9981935 7.5015984 8.83628 9.084567 7.665413 3.5287602 -9.901218 -4.0722914 7.972532 -18.015875 18.852947 10.124733 -11.267902 8.027319 2.3747637 5.903614 -15.399291 18.24324 19.378187 3.2310696 2.4008965 -3.2423196 20.358437 12.703579 -7.419079 -1.0559273 2.3564517 6.457371 22.510015 -11.965071 -7.1228166 16.686314 -12.260399 0.8521793 6.443352 3.06392 -11.465649 5.910705 2.507808 3.4804459 18.23335 10.105141 20.463428 -4.7265744 -19.501516 0.21686962 -9.87075 -2.5963268 4.8875804 -4.2170553 26.60454 9.464477 -13.353799 0.39990115 7.0807242 11.584089 8.897128 -0.5819729 -3.5466635 -2.23687 17.177853 15.639448 -5.5547624 -5.4886127 -7.513533 1.2295752 -10.278621 2.1144288 2.3134828 -1.3313046 -0.05830814 -5.853453 4.7366734 0.6950363 8.86745 5.618633 4.347437 3.7708013 1.1166661 5.420804 3.465314 2.05266 2.9955752 2.1106374 -1.8650296 -1.5135354 5.0024924 13.9012985 3.6060605 -0.83607507 1.0188489 0.5391192 0.7172846 7.070549 1.9508802 -3.9095347 -6.462088 -2.9419823 -3.4038424 8.886952 -4.418219 -0.614317 6.52169 -3.7813513 -2.0949068 2.1502695 -4.283134 10.101505 -6.644341 -7.2136693 -9.369279 5.713352 1.1681844 7.7464585 -0.17511672 3.9284554 -0.9500982 0.0019690394 -1.010077 1.6835546 8.32487 -1.0818702 -14.177437 -5.5105696 -1.9197787 1.649282 0.6042298 -4.1251087 7.2858515 0.6705216 1.3054258 -6.517339 -4.8452606 -1.9450158 4.9497395 3.725444 -5.315889 5.430733 3.3718245 6.299195 1.3786681 -12.976433 -4.2000127 4.4289412 -4.910416 -7.2762823 1.4628286 -2.366172 1.9448032 -2.8534727 6.782479 6.6590886 10.832065 -4.7071676 1.4001361 -0.57913226 2.815058 2.8970017 15.192249 12.008324 -2.6663556 -6.2815056 6.5726786 6.3079424 -3.033643 -0.9837746 3.3019054 2.192056 10.557329 -8.471241 -4.7151933 -2.2886822 11.2815275 2.7105267 9.412925 -7.819712 17.282871 -4.667954 2.8157027 -17.428354 -4.2525964 -2.9070325 9.004617 4.183163	Beta-D-Glcp3(1-carboxyEt)NAc-(1->4)-beta-D-GlcpNAc is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine, substituted on O-3 with a 1-carboxyethyl group and linked (1->4) to a second N-acetyl-beta-D-glucosamine residue. It is a glucosamine oligosaccharide and an amino disaccharide.
72193818	7.382675 22.873215 4.997972 -11.499447 9.668651 -27.968204 -3.8368247 19.867105 1.2239367 15.009815 17.649862 -21.401834 -1.2683691 5.658951 4.0316243 -10.562819 4.84355 3.5673416 -39.51156 13.563402 -24.25243 -20.669937 -17.974068 -26.880642 -17.674423 13.269751 4.6431565 23.456161 -11.676422 -17.175436 1.4340764 -3.7100987 2.4503534 20.10827 23.630043 12.394858 -0.94601023 30.241505 -2.4106684 8.938401 -14.81218 -6.4443107 -5.8109245 -8.815852 -27.115683 -0.7567047 4.522198 3.214497 -2.127681 16.204924 24.946737 3.2089372 16.154697 14.874975 21.763334 -11.5247755 4.810237 -1.3547285 -7.124997 -15.742703 2.8814268 -21.842674 13.305423 26.777761 0.85668546 -0.81744504 4.659735 0.35254607 6.9769807 2.8225276 -0.07477887 5.4798307 -23.90781 15.230279 -2.3416681 3.728405 -17.312304 14.022039 6.3668666 7.391122 -14.796143 -10.684547 0.09053263 14.567084 4.0219455 -4.008469 16.170473 8.896013 26.177279 -14.498163 -2.2506442 3.8047543 11.518143 2.3595114 -4.772175 -1.3265661 14.592104 -3.1459367 10.427633 9.952903 14.935866 13.462485 -15.885569 -2.8690054 -7.630653 2.1254961 2.4740696 3.108575 9.920195 29.279837 -21.579731 1.0532877 -18.16766 -3.6667776 15.102951 -4.4695697 -3.8715277 5.602317 18.06853 20.932367 25.994982 2.955196 -32.023506 -1.1124462 13.277771 -31.741419 33.35657 23.38678 -3.5239139 24.453396 22.713882 -4.9393897 -20.738401 22.611107 31.731915 -2.9773774 11.396214 3.2147353 37.407825 14.245192 -8.140667 -4.660199 4.657865 20.497742 36.219814 -34.256493 -10.982812 34.45764 -30.008917 5.70373 19.277136 -0.096781574 -28.502234 7.0799456 -12.796883 9.384852 25.149342 29.364536 35.07123 -11.727759 -21.005896 2.5425885 -27.00709 -15.8315525 14.755853 -9.43103 35.19928 18.749786 -18.383839 3.8461955 9.659963 19.27315 11.261669 -6.1017823 -0.8424897 -6.6615944 35.377636 13.388739 -13.376212 -16.000261 2.455143 -1.7069964 -10.663698 -0.77223754 21.624239 5.9737587 -3.7129269 -3.8708596 8.393153 6.441204 17.442913 22.041334 -0.07417564 -5.047648 -5.504208 9.248754 2.7411299 2.3737862 1.8773469 -0.82139355 -13.642947 -11.490526 15.076738 18.329853 5.0096793 -4.15404 2.9036353 -3.6415758 11.927693 13.722144 1.6451244 3.7681353 5.0096025 -3.9642901 0.43751186 11.233695 -12.427927 7.304265 19.517876 -5.55072 -6.807296 -3.9335394 -11.180283 12.066031 -32.00896 -8.454157 -10.55241 2.4029825 -4.2187877 5.2751412 -0.76672566 14.140161 -11.80748 -8.903969 0.14033997 1.9532753 26.98481 -2.866942 -7.121758 -3.8493412 5.0323963 -2.921711 1.9352055 -7.4704285 16.038128 1.4532479 3.1262822 -11.775458 -7.5504236 4.6445937 19.151482 7.286081 4.0396256 3.4760249 -2.260622 5.6135983 9.31866 -26.982195 -11.391579 -5.502235 -2.2655327 -14.144878 -4.4204135 -6.489648 11.398202 -3.8493102 9.194727 -3.9036376 15.460373 -8.980373 -4.272392 2.0424387 12.60065 -0.76185215 22.707136 14.9507675 -7.7071147 -17.517546 6.447691 -1.9275036 -3.1087053 -7.8362956 -10.14278 -1.2670825 19.64076 -6.743126 1.341071 -6.3620014 13.970759 -1.3040243 20.24963 -2.33507 19.823452 -6.3828006 4.9134 -24.942503 2.745754 7.7076974 10.314817 12.06543	(R)-3-hydroxybehenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxybehenic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (R)-3-hydroxydocosanoyl-CoA(4-).
44611726	-4.789343 10.784502 4.9983106 -3.6047778 -3.8297617 -26.977957 2.3066943 -1.1281852 13.112028 6.7595577 2.6539524 -7.0328383 -11.043532 4.8242846 4.6626515 -1.0409696 8.012097 -11.218185 -30.22888 15.963699 -8.607766 -24.156025 -16.139801 -8.360725 -9.049382 3.7725942 6.9634786 10.06479 1.336272 -10.691357 4.755656 -7.048157 2.1456356 13.571874 20.344908 3.601406 -7.7723656 14.359887 1.4336886 1.5597603 -14.337503 7.711661 1.3183479 -0.027963161 -6.0073476 -0.06015095 -1.3760145 11.105275 -5.6928067 26.554579 12.323216 -3.6200411 13.4087 5.2276316 17.848673 1.9268568 -2.580426 17.223944 -4.274745 -4.682997 9.315512 -11.191411 4.5397005 12.038858 -10.4508295 -0.4303522 10.290893 4.588167 -0.46639025 -8.305594 1.5042212 6.8648915 -17.16875 3.1754012 -0.9119371 -7.3649035 -21.090431 13.598122 1.8016105 4.9056854 -14.954721 -11.486215 -7.191843 5.5823174 9.526666 -6.8336296 11.376977 4.7812734 13.7596445 -1.8421757 -0.93312097 -0.93178076 -0.76134396 8.019035 -2.9038231 0.34735858 11.738044 2.4473276 -4.0208187 -5.751299 14.4216385 -2.2249339 -19.429474 -4.2260976 11.163162 2.5888944 -6.463751 3.8759027 1.2554227 9.808133 -10.508069 4.8578405 1.7882552 -2.2648299 20.202795 -13.11047 -6.352551 9.57099 13.749226 11.4923 9.120989 5.3757353 -15.362774 -5.1811557 11.620953 -22.464378 20.739017 15.182351 -15.572214 11.714722 0.6465392 10.169486 -22.32473 22.673847 28.98317 2.2446923 3.8628006 -3.8271134 28.209955 17.464 -9.887463 -1.6524965 3.922238 8.768308 28.578522 -16.259575 -10.27851 22.08864 -14.789733 1.7068291 6.6943326 7.290403 -16.470398 6.567354 4.466684 5.925953 25.850536 14.967705 26.674677 -6.9942946 -24.95057 -1.3378358 -13.42142 -1.9621218 5.6142564 -4.7279153 36.247063 9.53983 -17.225393 1.4327794 9.683781 14.924478 13.131894 -3.4594316 -5.9326797 0.8884485 24.580421 22.498657 -6.6603594 -4.622323 -12.565621 0.10659008 -15.323413 4.5564528 2.9378836 -1.8240337 1.6303389 -7.434049 7.5128703 0.54933965 12.009664 8.546079 5.4737115 5.4413743 2.457971 10.3601 7.529622 3.0633237 4.611333 2.001592 -0.2358129 0.17050017 7.931086 17.348904 7.39415 -1.8766503 1.4751859 -1.0877049 1.3611213 9.733639 6.0372396 -2.756072 -8.594127 -3.1269882 -3.3978953 11.181079 -5.6681275 -1.616205 9.177476 -5.630186 -0.92166054 2.2575147 -4.040535 15.512821 -10.734911 -10.716682 -11.967492 8.954261 1.4258975 9.983491 0.9821747 4.3440375 0.76717776 0.61021423 0.14068645 0.04506348 11.437213 0.24845801 -20.481026 -11.630209 -1.5869746 0.253206 -1.4734449 -4.0114636 11.813529 0.5643821 0.23317821 -7.4784737 -6.0383773 -1.4622937 8.452898 5.1624975 -7.74931 8.911916 6.5059276 8.300477 2.5889432 -17.151073 -6.815552 4.837188 -8.054511 -10.29509 3.0025432 -1.2125995 2.3577793 -4.424839 9.961099 7.653491 15.7901325 -6.417066 2.6665096 1.8892528 -0.8897439 3.015958 20.565825 18.756662 -4.229826 -8.70431 7.7776546 8.555117 -2.2145395 0.19031563 4.71555 1.4923377 13.951925 -11.740034 -8.320491 -2.1386557 16.233416 3.4131527 11.589498 -12.649991 26.205702 -5.3531384 2.6257346 -25.243128 -4.6323023 -5.3783207 13.159354 7.8895617	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc in which the configuration at the GalNAc anomeric carbon is alpha. It has a role as an epitope.
10327541	7.7039423 11.33632 0.959678 -6.473309 -9.682749 -17.385944 -5.8377466 -1.0236342 7.3232155 12.663462 11.094246 -12.326532 -5.478527 15.936659 4.5661488 -2.362569 16.120687 -8.025925 -24.915535 9.596552 -8.953827 -21.151663 -15.336634 -4.616913 -18.065733 2.4525268 3.2414494 24.125742 -0.6317347 -11.349326 4.427014 -0.6223185 -4.477073 11.083838 22.844727 -0.5034662 -4.700946 11.262127 -4.2439094 0.6006231 -11.277827 7.862627 12.797933 -5.6221623 -6.7495575 -3.5200672 0.012384683 4.1274514 -2.5900884 16.783798 13.574303 -8.027135 9.660126 3.0447152 13.008544 9.171975 -2.05117 13.727959 -4.556201 -3.4419386 9.801669 -14.487216 -1.1247289 22.581364 -9.411567 -0.4823401 9.165463 4.1875973 5.165978 -7.3722477 -5.8046455 7.663352 -17.1851 1.5698011 3.180987 -6.4166093 -14.467413 18.777554 5.1242657 9.468538 -12.108348 -4.9411583 -3.900012 13.390112 6.730744 -10.850165 9.106258 -3.373897 21.41496 -5.6076035 3.572506 -3.4396534 -4.769022 5.7109036 -2.918862 5.812396 6.6801467 5.296074 -6.108869 -5.431453 9.266931 -11.652402 -15.700767 -0.7666117 8.41863 7.1510043 -10.796866 -10.661059 -4.0501957 14.573444 -12.169533 5.067294 1.5315694 -1.44541 15.200103 -10.509023 -3.1672397 2.9845269 13.178557 15.320329 7.596505 6.5695686 -8.936048 -3.5763898 11.249814 -26.06471 21.129635 12.150595 -9.017622 13.451218 5.3261967 2.956382 -19.511158 12.285669 21.868664 5.086517 5.3920956 4.0696044 23.816828 14.192016 -12.8498535 -1.4363866 0.7423776 8.921755 14.62863 -18.854216 -11.250944 13.375662 -12.123576 -0.16708292 -4.215832 0.86670035 -16.04381 7.034767 9.505958 1.6758107 13.062589 14.135423 21.088049 -7.882509 -18.352797 4.7639575 -8.42603 -9.737823 -12.122922 -0.554605 27.15352 8.6712055 -15.379444 -2.065932 5.2752304 17.983526 3.5144808 3.0569203 -7.66769 -3.7809305 9.096646 19.079498 -7.53446 -4.8257236 -8.166813 7.1334996 -16.205318 0.86963856 7.203734 -0.6647062 -6.782016 -1.8871198 6.514633 4.300843 12.467411 12.651203 7.0373764 -6.2879295 8.803018 3.559002 12.294827 1.4140159 3.6193054 6.652283 2.039206 3.808724 9.233451 16.8642 7.1114717 3.595574 6.988883 1.3658018 6.6591697 11.16771 3.306952 -5.914139 -12.161768 -11.470063 -0.8079675 8.956205 -1.3582797 -5.198632 7.6348658 2.186666 4.0661597 -3.3073883 -7.107428 6.338531 -6.4028544 -11.815974 -11.119598 7.976446 1.1557754 14.843473 1.8262744 4.1198874 4.037764 -4.0680137 4.9323997 4.3150487 11.5327425 -1.5027004 -11.948918 -15.681559 -7.336993 2.6893587 -3.8168087 0.39727363 -1.0956185 -0.2717189 -3.6678019 2.0119128 -7.7873406 -6.3728156 5.263593 3.9919283 -6.3133154 5.230194 2.9406757 13.052859 4.453498 -11.64363 0.07331322 5.242073 -10.318191 -2.4551904 -4.947229 -2.5164943 -4.0008793 -3.4144187 5.2035613 2.378716 12.247331 -6.0872602 -0.49229854 -5.0085783 -4.5006833 12.172208 17.150202 5.883174 -4.196089 -2.9405565 1.1888261 -3.8151014 -14.098893 -4.388054 -1.3054802 2.0369163 6.5111156 -11.268782 -15.352295 -4.4163218 17.969885 7.1278443 12.007516 -3.6375353 26.25351 -0.7859768 -4.752331 -25.729717 -1.1435443 -4.516136 6.5782137 10.148922	Cumingianoside D is a triterpenoid saponin that is 13,30-cyclodammar-25-ene-3,7,23,24-tetrol esterified to the corresponding acetate at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin and a secondary alcohol.
124079382	4.069002 12.214129 6.12438 -13.605403 3.1416664 -16.755327 -6.0083017 8.327663 -6.186613 8.353827 11.392054 -14.73083 -0.5549222 -1.1925464 0.55055016 -7.7623453 1.4150784 6.9967256 -27.275362 3.8387854 -10.949349 -12.465846 -3.9447598 -23.994562 -9.697621 14.542208 3.2993057 17.32728 -9.424204 -12.216218 3.3214533 -9.49127 -1.0351653 13.871106 21.411175 11.325435 -9.463323 26.082918 -3.3428712 11.927502 -7.126815 -15.973517 -2.1714282 -2.5861979 -17.848265 1.2315104 -4.3923264 8.57158 -2.4882977 19.646187 15.062741 6.7731876 15.14154 9.088962 13.85673 -12.056689 0.81578994 3.3706489 0.47435337 -7.722379 -1.1434258 -21.751152 2.8315547 23.53559 8.086763 0.7717233 1.3335248 -1.2539806 5.172236 -9.47581 1.1079371 -0.99242437 -11.623962 10.815077 -3.7581668 0.032674357 -9.244267 15.366659 2.1884387 3.8459413 -15.316322 -5.007777 0.35548896 14.993478 5.3858027 -1.8538456 8.514915 5.27546 24.223425 -12.958096 4.660467 9.465308 10.695121 -2.3708136 0.7638351 -3.298706 4.789242 2.4539344 8.013237 11.613645 12.926361 7.6636558 -14.164959 -1.6592908 -9.499358 10.699351 1.5122763 4.756797 7.6830955 16.436728 -12.17435 10.247598 -13.380356 -5.5296206 7.737811 -5.3165817 -8.348092 10.429482 15.296235 20.386667 25.3327 7.5129743 -13.462861 -1.185474 11.466277 -35.45539 18.976238 23.526396 -5.6409326 15.627574 19.51912 -10.251023 -10.846312 12.639435 21.182222 -4.7235966 9.30158 2.1587322 28.731539 5.085519 -13.884678 2.3283336 4.77131 10.529473 27.556078 -29.718637 -12.103267 24.759916 -20.888056 1.9137356 8.278718 0.11861502 -16.363674 7.608363 -9.093834 8.103505 15.045264 21.706924 33.61361 -4.445593 -25.021938 6.171563 -11.616554 -13.653462 17.124468 1.9142199 20.804092 18.63758 -11.284248 12.665801 9.024762 20.706532 0.29630175 -0.10670893 -5.885618 0.11502041 29.19039 13.823018 -22.344975 -22.765505 -2.8680813 4.322302 -12.950685 3.014786 13.873728 6.936193 -1.9704622 -4.0485024 10.578009 15.145148 6.8627596 24.426762 -3.932942 -0.07007454 0.9541098 7.1393623 3.5596073 11.949289 10.919259 3.4146883 -8.510961 -1.1175717 8.076009 9.865983 5.7500777 -13.628107 -0.6262928 -0.84599805 1.4470989 2.7630994 -6.0306525 -1.4395857 6.5359745 -18.387674 -1.1871386 1.6907527 -10.862811 -4.128635 16.710985 -10.031106 -6.8773274 11.352565 -8.526684 11.892506 -32.296097 0.95165724 -14.321713 0.6625568 -9.090881 15.163243 1.1124861 3.4779167 -7.0558867 -7.1898437 1.4667242 -0.48646492 23.42375 -0.20761664 -14.747124 -3.2509356 -3.9863672 -7.028223 5.6496396 -6.005183 10.158944 9.061436 2.5111744 -7.7622685 -8.2584505 15.580523 12.522472 0.37072062 -3.7750196 7.3541675 7.0857987 -3.7467003 12.809976 -17.514313 -15.757481 -6.396187 1.3384547 -12.259528 -1.792211 -7.6268306 10.273218 -1.567548 7.1844745 -8.134162 18.037058 -6.96674 -9.020941 -6.396678 0.75706816 4.0587797 7.322577 27.375446 -6.5685825 -7.473499 16.529165 -4.823837 -8.909073 -0.12755334 -4.4036636 -2.0574532 20.750174 5.703027 -0.84781724 -4.0576544 17.326283 13.376796 15.362855 2.2795694 18.152044 -2.0657644 8.3893795 -15.803391 7.931939 -0.9440367 9.774648 8.863192	Beta-D-galactosyl-(1<->1')-N-icosanoyl-(4E,14Z)-sphingadienine is a galactosylceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a sphinga-4E,14Z-dienine and an icosanoic acid.
72715819	8.89079 21.334984 7.193313 -11.612131 6.638664 -27.364876 -4.5188622 19.22021 3.3582435 14.521311 17.87938 -17.358826 -2.8002965 4.79144 3.8656628 -13.405905 3.3107123 1.0014753 -33.89499 12.00251 -25.40783 -21.17516 -19.143793 -22.528574 -17.718935 11.5058365 5.7297816 20.324772 -10.616051 -18.010794 -1.89759 -6.329717 1.7368951 18.522936 21.190807 10.706474 1.7025527 25.516008 -1.9957498 10.440318 -16.060219 -4.3746715 -3.5685706 -8.170782 -22.271292 1.6993042 6.66152 1.178602 -5.2287707 10.669149 26.066448 0.80721056 16.54381 13.149071 21.34509 -8.364383 5.1493692 -2.7249663 -9.193258 -12.905138 5.8745112 -16.984608 10.084993 17.281721 -0.44303712 -0.5782063 8.561405 0.61504924 6.773492 0.81490326 1.2893591 8.058353 -21.71666 9.538954 -4.773951 2.0399735 -18.844841 8.547344 6.3213706 7.1189475 -12.505644 -13.791784 -1.7116241 9.259974 4.3218884 -3.9077735 14.182543 11.961358 19.784145 -9.379184 -3.9207299 2.8806677 7.421374 2.9901774 -8.094958 0.7902899 15.237777 -2.4077063 6.6736345 6.392864 12.75164 10.359713 -13.2678175 -3.6922326 -7.3509555 -1.6620337 0.3054605 -1.4178458 9.424357 25.350533 -20.825228 -2.6438537 -15.917468 -2.0999794 16.686325 -0.5679686 -2.2972608 1.0916772 16.442038 16.703142 24.749825 -1.7541536 -28.965181 -1.6560745 11.975165 -28.254095 31.222176 21.31796 -2.0225177 21.785236 18.481058 -3.4646971 -19.02611 19.547009 26.840845 0.19872916 9.67413 0.4178623 33.69529 13.119562 -4.0234084 -6.3117976 4.0069323 20.192312 32.3114 -29.135191 -5.5114937 30.583775 -24.439226 3.786004 16.467978 1.5551667 -26.073116 1.9047178 -7.480522 6.6044083 21.975002 24.87385 28.200666 -9.91104 -18.855803 4.200499 -22.082676 -15.093639 12.4219885 -13.333548 29.7496 15.053714 -20.589224 2.938524 8.0878315 15.989818 10.852386 -7.022797 0.6361491 -7.638441 29.498821 12.855135 -4.2304363 -13.803946 3.8531547 -0.38481006 -10.098017 -2.0422835 14.534772 2.3266013 -5.1510305 -1.5009474 6.969212 5.220177 17.14394 19.895388 0.09022538 -2.8110404 -9.968606 5.443384 3.3227592 0.27804214 -1.0309793 -2.233612 -14.0722 -11.547409 13.116834 20.184072 3.7756572 -0.47664902 3.7534657 -2.0444915 14.360689 14.553629 1.1708362 2.2342467 1.6499332 -0.39417368 -0.6389979 9.209211 -9.201213 5.5050583 17.195807 -1.7691566 -3.5249693 -5.271419 -11.049625 9.862385 -25.839388 -10.350996 -5.380089 1.1775658 -3.31091 1.8315276 -2.095348 14.3960285 -9.130726 -9.22413 3.6604002 1.5306075 24.44305 -5.0220385 -3.4544435 -3.6570163 8.535813 -1.5528452 -0.437963 -9.352176 16.463142 -0.18535642 3.6271546 -6.420416 -5.7691693 1.7644994 18.09646 7.983018 4.893644 1.9023576 -3.2479246 7.0498757 9.045639 -22.85589 -7.4202237 -6.1517334 0.7052009 -11.977285 -1.1472597 -5.5007524 9.359725 -3.0472202 5.37591 0.518339 14.11178 -8.7253275 -2.855594 5.6440067 16.181967 2.018569 23.945559 9.710473 -1.7624382 -16.189358 2.0967662 1.0554665 -0.74839854 -7.6358194 -10.200638 -1.67715 18.365915 -7.3455896 0.32481006 -7.686404 10.640601 -3.6664252 22.32749 2.2290063 17.73864 -7.466036 4.7721224 -21.948639 -1.0081546 8.980921 9.735706 10.79629	(3S)-hydroxytetradecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxytetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (3S)-hydroxytetradecanedioyl-CoA.
86290127	-0.74902356 6.507194 1.6948233 -0.68459654 2.4881978 -12.394933 1.0458479 2.5085616 5.862291 3.8541687 1.3530943 -4.208808 -4.9270687 2.5160394 1.239516 -1.2103572 3.2153542 -3.726666 -14.563805 7.27298 -5.0943084 -9.910271 -8.257073 -4.816792 -5.5217175 1.6173263 1.1906117 5.459836 -0.7435026 -4.82843 1.3640789 -1.0496689 1.8713434 6.3981223 10.305368 1.6680717 -2.6463704 7.879639 0.70798546 -0.054927737 -5.739128 2.3623297 -1.9518423 -1.0956571 -5.8597507 0.36509988 0.31773394 4.0774636 -0.4748938 10.711184 5.978297 -2.031098 5.9491563 2.4511335 8.906994 -2.4629557 -0.54748726 4.019128 -3.1412268 -4.7293835 2.0692124 -4.547187 4.77112 5.634942 -3.6433575 1.3030013 3.0390697 1.1595595 1.0018189 -2.134383 1.2372216 4.043584 -9.671203 3.276515 -0.8243607 -1.9256958 -10.800908 7.0064135 0.53502643 2.454198 -6.9502254 -4.876903 -3.6158988 2.4918292 2.4404643 -2.0033302 6.665253 2.7031043 8.117129 -2.5437727 -1.7763945 1.266243 1.0256592 2.6374245 -3.3664064 -1.7019655 7.0378647 -0.46581444 2.4132693 0.124993354 7.3524942 2.6436963 -8.140511 -1.405303 2.2323601 0.68587565 0.004764393 -0.07302849 2.5881991 6.7915964 -7.161391 1.7400105 -1.3539203 -0.25503036 9.096193 -5.2392488 -1.9477688 2.682459 5.7989807 5.6686296 6.6019588 2.3937414 -10.561392 -0.81478006 4.1269937 -11.895763 12.141181 7.0336623 -5.7090263 7.72523 3.5085764 2.4025266 -8.798591 11.406069 13.336764 1.0865281 4.32116 -0.68809205 13.590783 8.620332 -3.8286843 -0.34876364 0.9804117 4.6600184 14.5064125 -8.366353 -5.030288 14.198594 -10.639196 2.1675947 6.820913 2.857844 -7.8551283 2.3464968 -1.4399472 4.4081025 12.594221 8.943873 13.508762 -3.708081 -11.356949 0.20541765 -9.503062 -1.9505057 4.7448597 -3.2515845 16.735432 5.6242194 -7.8817406 0.98914623 6.1808634 8.285107 5.891457 -2.0178642 -1.9737575 -2.00665 12.681266 8.608774 -2.6802983 -3.551454 -4.4853444 0.70065373 -5.7319155 -0.5344373 3.783981 0.08901775 2.2827182 -4.1783133 2.4461527 0.22414719 6.284631 5.909375 2.0603178 1.4182513 -1.3863165 4.8818927 1.5686225 1.4963858 0.1363278 0.810538 -3.8588333 -2.9474776 5.1177487 8.6565895 3.6595244 -0.07549156 -0.8568577 0.81031483 0.6754338 5.848916 0.711741 -1.3442085 -3.3512414 -2.3078387 -2.6431837 5.074193 -3.0562155 1.0586803 5.2132783 -1.9354934 -2.2982569 -0.16519052 -2.0994296 6.2142787 -5.4895363 -5.938118 -6.4664207 1.8173547 0.8757465 3.1271062 -0.7250388 2.979847 -1.8388215 0.31160426 -1.2849536 1.5901475 8.056974 -0.93692064 -7.338736 -3.1442313 -0.13024378 0.35489136 0.37644604 -2.4285336 6.472091 0.030482575 0.5001283 -3.743233 -0.9533107 -0.020550232 3.711526 1.8698013 -1.5200717 2.8609471 2.6110125 4.234775 0.515126 -11.018984 -3.156478 1.0671362 -2.3483427 -4.2822027 0.8032857 -2.1045847 4.5701346 -2.7708757 4.8770275 2.3854475 6.022847 -2.726813 -0.8584797 1.9217037 3.366285 -2.1620128 9.661556 9.378239 -2.4173727 -7.440528 3.551764 4.0312815 0.97666234 -3.2694774 -0.47744292 -1.1729639 6.8006186 -6.8637815 -1.0362884 -1.9444083 6.386809 0.5273504 5.147392 -4.9654627 9.70621 -2.5001147 3.116307 -9.93817 -2.7231617 0.15924546 5.0391746 4.5030236	3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate is an amino sugar phosphate that is alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of a 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate(1-).
86289910	2.2253919 11.9895525 4.1086383 -3.6333218 0.3730422 -15.308142 -1.4777377 2.812675 4.3183956 3.7811167 5.4550104 -6.165099 -3.5835638 3.3753295 0.88192976 -2.9482265 4.606565 -1.2904036 -18.323093 6.59871 -7.6193004 -10.077014 -3.7234554 -6.4126196 -8.074697 2.7352786 1.3706905 7.4954967 -2.7101774 -8.153879 0.00035165995 -3.817288 -1.0131444 8.508228 13.728793 2.5743306 -1.7910357 10.0293865 1.2893414 3.9250178 -9.130152 -0.34775457 -2.6486557 -5.5830183 -8.740779 1.194598 0.47835365 5.0925217 -2.0525165 11.901506 10.762408 0.76304555 7.7139506 2.8215072 11.80657 -2.406493 -0.38797465 2.588748 -5.5290217 -3.2498121 2.6920884 -9.604508 3.408319 9.53735 -2.505215 1.8726772 4.228819 0.6423636 4.1166744 -3.2699597 0.7755797 4.751643 -10.564041 4.34651 -1.4738529 -2.189926 -12.011205 8.977761 1.3571442 3.720181 -6.0244393 -6.424156 -3.566022 4.104788 2.5428257 -0.7870285 8.175877 5.477467 10.457832 -5.062721 0.75791794 0.4235267 1.7366685 1.6960813 -1.9795958 0.13053256 10.180559 0.3077688 4.910141 -0.9029662 8.1129 1.9875246 -9.575672 -1.8339916 -1.2058151 1.0475445 0.6909943 -1.1001769 1.0193167 7.4549317 -6.98297 0.6622999 -3.2202168 -1.1332054 7.7270875 -1.4445468 -3.5453682 4.020608 8.766051 5.343196 10.68028 0.3659332 -10.193095 -3.132189 4.766506 -16.478863 14.070187 11.873518 -4.3942814 10.423417 5.8449154 1.4560226 -9.676296 10.573126 16.907078 2.3160388 4.6747966 -0.23926975 15.639599 9.466188 -5.2621956 -0.60118985 -0.60747194 3.3075895 17.38622 -11.354417 -4.1102614 13.35511 -10.157082 2.9727814 7.421186 3.8333 -11.484055 1.4659002 -0.9673844 4.08033 14.327633 11.215512 17.727219 -5.6130695 -15.808459 2.6499949 -8.085846 -4.2649517 5.739185 -4.3170524 19.521696 6.840659 -11.82346 3.3289104 9.19467 12.472622 3.198781 0.6308105 -2.4769773 0.02215816 13.8442 9.523915 -3.9352736 -5.483 -3.8207028 1.2067065 -8.610291 1.4006516 3.5935903 -0.8405781 1.8372656 -1.9180202 2.6549966 1.91715 4.8646774 12.133298 3.1959255 1.6544163 -0.56413317 2.1381454 4.7093544 4.2075753 -0.5883807 0.9285641 -4.5410414 -1.8573365 5.240569 10.0275955 3.929306 1.1614625 0.08452303 2.0286016 2.8886166 9.04864 -1.2353194 -1.7324821 -2.166923 -3.4767442 -3.1389956 4.5385084 -3.9547627 -0.586056 10.57218 -3.037933 -3.270733 1.1285375 -4.343814 8.360111 -10.212391 -4.9712496 -6.575662 2.411186 -0.6649502 1.5087134 4.033852 4.301031 -2.129929 -3.8069725 0.9629575 1.6541098 13.912952 -1.8587539 -8.220493 -3.2911682 -1.2015884 0.22253297 0.7911382 -2.6372428 7.7740803 -0.15718597 0.4573494 -2.6748574 -1.4866092 1.1022856 5.048186 1.3517995 -3.7194955 1.7849772 5.598441 4.245805 2.9890025 -10.479903 -4.4104524 1.371454 -0.28982085 -4.9307237 1.7415736 -3.0569682 6.741095 -1.0803275 2.6790366 0.1994583 7.687543 -3.8737564 -1.1659079 0.4400563 3.9442701 0.25931737 11.304463 13.554792 -2.423521 -8.929491 6.480015 2.912332 1.1341363 -3.2023094 -2.5874836 -0.7533456 10.0528555 -2.1230695 -0.085135296 -8.247771 6.723758 1.9049345 7.7855525 -1.4510963 13.917116 -3.8263795 4.370051 -11.83562 -1.7868934 -1.2636237 6.321489 5.4760995	1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)(1-) is a 1-phosphatidyl-1D-myo-inositol(1-) that is the conjugate base of 1,2-dibutyryl-sn-glycero-3-phospho-1D-myo-inositol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol).
10177014	1.0024819 5.1982994 2.5383854 -4.138052 -0.8126941 -4.432178 -3.3276873 1.9529803 -2.3302233 1.9334875 4.8449793 -3.5966992 0.8587787 -1.7994213 -1.418822 -2.4377694 1.8860483 1.6283169 -6.6208615 1.0125523 -3.007234 -1.9748042 1.0441458 -4.482257 -1.3337665 0.28681588 0.29147857 4.1560483 -3.1408775 -5.1282177 0.48075485 -4.0276656 -2.4377096 3.4434798 4.1519895 2.602044 -1.4670173 5.7736635 0.8762039 3.6551464 -2.3933678 -1.5342048 -0.5197578 -4.078094 -5.4589205 -0.18365134 -0.50427616 3.2117355 -0.70551765 4.8975945 4.5223308 1.8070573 2.4789054 2.7508934 2.6721072 -1.7299839 1.9710908 -0.99467087 -2.092503 -1.6143227 -0.98011935 -5.237145 2.1657853 6.401369 0.2194187 1.5098506 2.2479756 -1.1283283 3.9486914 0.9675627 -0.19287698 2.0549698 -4.639683 1.8601295 -2.3051798 -0.6442457 -3.4021606 4.020022 1.0510086 2.1847875 -3.1476095 -1.3730786 -1.0971814 3.5476131 2.2185466 -0.2570828 2.2288508 3.587562 7.037412 -3.3041854 1.3904083 1.5916407 1.1776526 1.1814305 0.14045358 0.9747888 3.124825 -0.13482046 2.989657 0.5170969 2.7645843 0.55623555 -3.003673 -1.5260854 -4.9705653 0.93173116 0.18635488 -1.0781835 -0.6477897 4.7692194 -2.0226102 -0.89425194 -4.600128 -1.3603008 0.47801623 1.3162543 -1.8923297 2.7795362 2.9464955 2.454968 4.776547 0.437704 -2.3753562 -1.7671912 2.2608721 -7.1090646 5.9083996 6.590557 1.3558035 4.671138 5.3382034 -0.7423961 -4.294853 4.764497 5.920707 0.7284099 0.16779736 2.2917094 8.812077 3.1323466 -3.5788002 -0.37390277 -1.4458567 2.2914267 6.836849 -8.58003 -1.5806422 5.2263894 -3.9333057 2.2638898 1.2744839 1.4258249 -5.535976 1.1131597 -1.2056609 1.0154028 4.909503 5.944198 9.192989 -2.6458168 -8.099062 0.3235168 -3.0089266 -4.2321424 2.9538126 -1.7218468 6.7239637 3.812304 -5.2689123 4.2843275 3.9730217 5.688716 -0.38475582 1.8219082 -1.9841866 -0.15055735 8.325982 5.193811 -5.181721 -6.1392336 1.1285431 -0.19272459 -3.9989357 2.4010427 3.4181736 1.4205198 -1.2582939 2.011187 1.8524072 3.0935125 1.7956669 7.7387877 0.94890225 0.09429217 0.16095692 -0.98384476 3.5857315 3.6865401 1.0757952 0.98395467 -3.2209554 -0.74152964 2.0203865 4.206203 0.7381412 -0.86653686 0.7072712 0.9601044 0.353898 3.570665 -2.4715292 -0.7153728 1.8615016 -3.4965672 0.10456747 1.5834215 -2.9278023 -2.2676399 5.8953457 -0.4595145 -1.5844637 3.9298375 -3.94737 4.8804936 -8.890444 1.498454 -2.5634277 2.6474352 -3.4269173 1.0688378 3.105179 1.9855149 -2.7333908 -5.1641865 2.1752076 1.8474144 7.178184 -0.39242348 -4.2553577 -0.99288577 0.33882883 0.7116678 1.9845462 -1.1561412 2.4180288 -0.78468394 0.828815 -0.0860272 -1.9767629 2.878036 4.013888 0.4868837 -1.606133 -1.50025 2.1540267 -1.9421682 4.0162506 -2.9978244 -1.743066 -1.268231 2.217299 -3.7544153 0.20034263 -2.4359694 3.9822333 0.46631646 -0.28841764 -1.071902 4.0671406 -2.710295 -1.012656 -1.4747986 2.2844903 2.014769 3.7185733 6.064449 -1.956051 -3.1237051 2.9782882 -0.29333103 -2.6090207 0.67747974 -0.96786827 0.15210858 5.2628856 2.0109928 1.6067538 -4.0670686 3.648311 1.2381384 6.1723094 1.1854842 6.2538414 -2.5033631 2.4895954 -6.357815 0.5110601 -0.46193433 2.0874262 3.5742598	1,2-dibutyrin is a dibutyrin resulting from the condensation the secondary hydroxy group and one of the primary hydroxy groups of glycerol with butyric acid. It has a role as a Mycoplasma genitalium metabolite. It is a primary alcohol and a dibutyrin.
46224557	1.6220067 1.7712048 1.7751034 -3.916455 -2.683145 -3.876665 -0.9405524 2.0775583 -2.7171113 2.1285985 3.6619442 -4.312044 1.0662079 -0.9931096 -1.7245668 -2.6466236 -2.8038762 -0.3331399 -2.509631 0.6714382 -5.7667046 -3.7726529 -3.1523733 -4.2972527 -2.251089 2.029801 1.2036159 2.6677406 -1.9129729 -4.044306 -0.74886155 -4.948964 -1.0328311 2.4747238 3.153602 1.385396 -0.32023156 2.8370018 -0.8987547 6.148049 -2.6335177 -3.0334635 0.124079406 -0.55668795 -2.7280521 0.62267566 0.9162874 0.41585916 -1.8637699 2.278549 5.1531014 0.162521 1.8676482 2.8425827 3.193184 -0.3408756 2.9494069 -0.44801173 -2.015159 -0.1566353 -0.42801377 -2.7553935 1.3993002 3.3070474 -0.21127248 2.5009224 2.1362119 -1.0105121 1.4142159 -0.21782625 0.9707923 2.470939 -4.393256 -1.4552063 -3.2441025 -0.76848024 -1.6281931 -0.47601518 -0.42778748 2.534071 -2.6221838 -1.6619041 -1.0641328 2.138287 1.0278676 -3.1669176 -0.0129146725 2.7514915 2.126928 2.0848575 -0.78914016 0.61285925 -1.207681 0.3201647 -1.8687924 3.3053021 0.7021366 -0.0668587 -1.337286 0.11693158 2.5095372 -0.33337563 -2.802138 -1.9908444 -2.6585827 -0.64255095 -0.83070636 -0.9838322 -0.77044094 2.3064733 -1.257028 -2.7885015 -2.867228 0.602775 2.4831412 -0.23445171 2.0560954 0.33535695 2.8946447 1.8826066 3.9473228 -0.74720675 -1.9158046 -0.4630086 -0.016782641 -3.4738126 4.6917243 5.1405587 0.55370915 0.18126927 5.269457 -0.79185873 -3.9821947 2.0320807 2.3504481 0.8628014 1.0875424 -0.028800856 6.50689 -1.3739862 -1.7079118 -0.31036815 -0.12698644 3.2249646 3.3698149 -4.9075255 0.47917438 1.7973684 -0.42237985 1.455843 -1.5220227 0.1074214 -5.3189907 -0.43973488 1.450162 -0.9090046 4.0650644 1.5515105 2.2739782 0.2981767 -3.9253619 1.9528233 -0.5420232 -4.9348474 0.8609129 -4.204326 2.8731089 2.3153968 -3.1535647 1.3438525 -0.25836536 4.024345 -0.61447215 1.2987032 -0.30498043 -1.912092 3.30154 4.1245503 -2.6822205 -7.6494827 3.7529492 0.5154476 -2.1194932 1.2488014 1.8465374 -1.0320904 -2.398444 2.1320755 2.1396112 3.625764 3.1091018 6.2053924 -0.006311789 -0.6290359 -2.4727795 -0.018828034 1.5774648 1.4711435 0.40115064 -1.1134362 -3.0129867 -0.48442447 2.3810935 4.207795 -1.7027695 -1.2859035 2.0692348 1.3047155 2.5658529 3.0179892 -1.55686 -1.2287524 0.0369702 -0.6642176 1.6370652 0.4274297 -3.2742145 -1.1172969 1.682558 0.43241298 0.4728653 0.291832 -2.9625778 1.7045846 -6.4057965 -0.5566872 -0.2749914 0.23334011 -3.3297772 1.8001013 -0.20980413 2.284087 -2.5213532 -1.7859913 3.8023245 -0.7806559 3.580145 -1.5765913 0.3080406 1.1367059 1.7123741 1.074727 0.24145523 -0.9865638 2.2302814 -1.8445773 -0.20510918 1.8204794 -2.6443691 0.41351804 3.2389975 2.3303456 -0.04735653 3.1132944 -1.3092992 -0.67099595 2.6400762 -2.5831287 0.816019 -0.24260205 2.1920526 -1.1058645 -0.37425852 -1.3807436 0.46550733 2.515202 0.5170927 0.003885001 4.164534 -0.95178854 0.08125894 -1.1714417 2.3886135 3.9313157 4.08789 -1.5590038 2.9134488 -0.048419386 -1.6345495 -1.4541662 -2.4790845 -1.2964245 -3.3706276 0.10420054 5.207775 -0.24390775 0.339951 -0.7203471 1.6865361 0.254499 7.407076 1.8091888 3.511146 -4.858403 -1.6046536 -4.4109297 -2.306188 0.10728718 3.3706589 1.0109147	(2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate is conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a conjugate base of a (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a tautomer of a (2S)-2-[(R)-1-carboxyethylamino]pentanoate.
86289244	4.5103903 4.6803813 2.3174524 -5.1517544 2.2826264 -4.639619 -1.5479262 5.959447 -3.3061016 4.184495 7.125529 -7.01334 -0.10284428 -1.988572 -1.6789126 -4.263614 -0.90113485 3.685275 -8.266907 0.9551913 -6.6850305 -5.5497756 -2.533412 -9.745631 -4.3273306 5.8548493 0.15029144 8.157027 -6.458461 -4.852071 -1.5902455 -3.3009877 -0.30903882 4.7486 5.6692824 5.733815 -2.53539 12.405699 -3.522167 5.581629 -4.6227427 -5.0715513 -0.50814986 -3.060442 -7.7870703 1.4157441 1.0195194 -0.34263623 -1.6061051 3.1468668 7.7043433 1.1827242 5.211297 4.364582 5.1569633 -5.718675 0.852122 -2.6487825 -2.3640118 -3.1473346 -0.6333717 -8.093537 1.4883459 9.4054165 5.133922 1.1502892 -0.030148186 -1.8212147 4.013666 -1.0022434 0.2725358 0.30446044 -4.664396 4.6006117 -1.3563509 0.9784702 -3.6362295 4.90547 1.1990258 1.2910051 -4.6715007 -3.9370897 -0.61701125 2.385285 0.14269821 -0.9281844 4.597839 4.4249244 11.441756 -3.5398128 0.09497306 4.732431 4.529418 -0.860495 -1.7146543 1.1490537 4.813015 -1.7306873 5.6574645 5.497786 5.6035995 4.0179873 -4.7254624 -2.5310092 -8.624201 1.9526454 1.3712996 -2.0594654 3.937853 9.631774 -5.9981246 2.2742927 -6.8462305 -0.013630971 4.0444193 0.4721144 -1.0983309 0.5029567 4.1762166 6.952491 10.695521 1.5401309 -10.0427065 -0.57558256 3.1654027 -12.834456 8.5642395 8.91015 2.0447161 6.6851735 9.883848 -4.9373064 -4.8652844 6.3440456 7.077824 -0.061409526 6.197995 2.3272583 11.738242 1.3104163 -4.2367253 1.3312935 -1.6359042 3.9436119 9.581782 -13.064203 -3.143075 11.341399 -6.0589447 2.3270063 3.9478283 2.0064423 -5.2696605 -0.9509727 -3.4003246 4.3710337 6.1087947 9.892953 11.48526 -0.51345867 -8.330409 2.5506303 -7.040402 -5.95284 5.8319244 -1.595239 5.9456773 6.2150426 -6.998677 5.7787776 5.4526196 8.235346 1.0720005 -0.809733 -2.3800194 -2.2520192 12.38072 4.766149 -5.244384 -9.649261 0.60588294 2.4233928 -4.6391416 -0.77113307 4.944423 3.1513386 -0.4593665 0.86348397 3.202725 5.8220162 2.3903427 10.886866 -1.0748988 -0.4789896 -2.5999248 0.1877509 1.4965119 4.328889 0.1478819 0.29400522 -9.423617 -2.3224726 3.8956387 4.816833 3.151595 -3.1156485 -0.13548383 2.2349179 1.3043727 4.194231 -4.1044517 -2.3692868 3.1054952 -6.894624 -0.5998977 -1.1210234 -5.078177 -0.20090461 8.274079 -1.0489645 -3.384683 4.2882066 -4.9069896 3.7375522 -13.110343 -0.09444326 -2.4569604 -0.54082876 -5.061827 3.245081 0.063835874 3.1244922 -4.298394 -3.6563094 0.36564618 0.29209024 9.695355 -1.5826204 -3.1998668 0.46124238 1.504538 -0.95368606 2.2755404 -2.447905 4.7745 1.4065185 2.3243551 -0.18261515 -0.94956696 4.5507326 4.3074174 -0.94788367 0.14932251 -0.7558081 -0.11960474 -1.6186012 2.755229 -6.749757 -3.9394286 -3.4141946 2.1378584 -4.0893507 0.64459974 -4.010913 6.7614574 -1.0625656 -0.5196166 -5.257253 4.2074494 -3.8498108 -3.0419939 -0.89594173 4.4236813 -0.6428469 4.6390295 8.970045 -2.9620733 -7.5915594 4.556781 -0.6276671 -1.5706091 -3.5656857 -5.2523646 -2.7314553 6.6697884 0.75199777 3.1171598 -2.0733032 4.353853 3.09666 7.1738343 2.4846945 5.028146 -1.1986818 4.417807 -5.4335594 1.4737352 2.4114275 3.864356 6.2810307	1-dodecylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-dodecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-dodecylglycerone 3-phosphate.
119058215	4.3845344 9.002069 1.617624 -8.498219 -0.62707037 -8.592379 -5.2339826 4.4652324 -10.132757 8.177757 12.477715 -8.831865 5.4401207 0.91309434 2.1193078 -6.3826075 5.2974052 5.4952965 -14.51168 4.795263 -4.711978 -5.5457435 -1.7197993 -13.431861 -5.650389 7.982416 5.867341 13.983633 -7.694329 -8.902691 -2.2330854 -6.426886 -3.1256995 7.9057956 13.089141 9.691585 -0.98006254 11.723227 -0.1699214 8.840968 -0.14210024 -9.148968 -1.0006106 -1.5322046 -11.526625 3.027301 -1.1764121 2.052389 -3.8662252 4.8565416 8.730576 6.521756 7.13891 7.434166 3.5407622 -5.749686 -0.59144425 1.1113492 2.1386895 -5.813214 0.7192178 -10.29537 0.653301 12.541864 2.8658023 0.08352827 2.8433247 0.22364147 5.8790383 -9.235338 5.7877374 -0.1528444 -7.4597273 3.4495783 -2.0491233 1.5739329 -6.1878366 8.240008 3.5090425 4.6409144 -6.58053 -2.4075472 0.8366309 12.205283 3.3311641 -2.151072 -2.8532066 1.2461782 12.082651 -7.5106826 2.9489605 4.985378 8.339975 -0.16428639 -1.4806415 -0.26445064 -0.036098287 -0.7104851 1.1963106 4.3237276 4.8118205 2.589804 -7.0671124 -2.590256 -7.6974273 6.826835 -2.6160345 0.5466579 4.679516 10.56602 -8.0557165 0.85497403 -13.106698 -4.635073 -0.93921655 1.2818822 -6.8497095 7.8148274 5.5002966 11.861668 15.195822 0.72794974 0.9970689 0.6024976 8.829839 -20.385702 10.955758 13.882499 -4.8796225 10.951811 12.24208 -7.289571 -5.243941 4.0962873 9.2015085 -6.2612834 2.0255606 1.3151376 16.580368 4.0472503 -4.1689205 0.49892893 4.641704 7.666134 11.344722 -18.206522 -5.5102153 10.695367 -8.802377 -0.24068427 0.18845512 -2.245873 -10.159816 3.8108552 -2.6114314 1.3861653 2.7986872 11.347828 17.437233 -3.3272827 -14.386377 6.39511 -2.4052007 -7.1782656 10.175636 -0.77864915 5.7554717 11.978559 -6.1378098 6.118885 0.26336187 10.134537 -1.4754382 4.0648603 -2.0366588 2.1488817 16.707394 5.925169 -10.605857 -9.310123 3.941262 1.4600954 -8.338839 0.98678935 9.202164 5.452372 -6.1303415 -1.5850226 4.7992926 8.699067 5.259774 14.167426 1.2825905 -3.6397085 1.5830504 6.4593563 8.182621 5.6922626 7.610744 1.2950909 -2.6151857 1.0229199 3.5240965 2.3211184 2.9899395 -6.5127325 1.7704424 -4.0729966 4.0830154 -1.2377448 -3.1896331 3.1727684 7.145682 -11.208331 5.3184433 -3.4639604 -2.9030423 -7.423357 8.057042 -3.9200952 -3.2490969 11.790832 -7.055476 5.8592086 -18.38904 4.711962 -8.595936 2.1001563 -5.7821226 6.8022842 4.620494 2.3627136 -3.400557 -7.3326883 3.6023774 -0.23945698 11.050599 -3.5339575 -8.400811 -6.9639573 -1.9468652 -1.180074 1.6429191 -3.655708 0.97085136 4.259197 -1.3913393 -1.9336305 -5.5010133 11.028052 11.437047 2.1593895 -1.3850864 2.154493 2.6082993 -5.933326 12.190581 -3.035198 -9.394937 -6.3575487 5.3674393 -8.738953 -3.7644727 -4.031186 4.013381 2.8645606 9.204274 -3.3727064 10.542946 -4.641614 -6.655966 -1.7830199 2.8177726 4.129882 0.52956337 12.439313 -2.260016 1.333644 6.6816645 -5.6376305 -9.3206415 6.5112753 -3.7502885 1.1323688 10.167689 6.952111 1.1617136 -3.0626376 9.663755 6.201558 9.25721 1.5028869 6.403358 -0.76955014 2.8119636 -4.505262 3.583893 2.147087 5.314149 3.8001902	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyric acid is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a lipid hydroperoxide and a N-acyl-gamma-aminobutyric acid. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyrate.
71581156	9.5836315 26.46219 6.3360248 -13.050785 6.9006968 -29.588097 -7.779354 18.57772 -4.200498 20.110573 26.48542 -21.540672 3.7045233 7.449657 6.3755608 -11.786858 11.115168 7.44215 -44.276207 15.00941 -20.73905 -19.998652 -17.725903 -29.08805 -20.359291 15.1248865 6.085904 30.021864 -13.250908 -19.998266 0.21905068 -6.6088853 0.5944034 20.40207 31.586967 16.215927 1.4167444 32.68304 -0.8865448 11.05918 -11.105156 -11.259845 -6.9340277 -9.566651 -29.632835 2.557958 5.76018 2.7588613 -5.2375197 15.742331 29.269947 6.142973 20.426426 18.180542 21.85593 -13.366134 1.5208262 -0.71763194 -6.395195 -17.396585 3.7240708 -24.143847 10.126107 31.225582 0.29089516 0.132871 6.087077 1.2466619 10.894294 -5.2562785 4.313602 4.3651905 -25.3395 13.626177 -1.9188862 6.2435026 -20.65762 18.475948 10.031616 8.802408 -14.428984 -9.587109 1.952207 21.127192 4.7942476 -3.3076725 11.873281 7.125802 29.105799 -20.340666 -1.4063238 4.231578 17.66374 1.0106983 -7.7968864 -2.8251922 14.431413 -2.6996677 9.867525 10.106015 15.624188 12.17097 -18.27331 -3.1260974 -11.687671 4.7487216 2.0044641 1.0786988 13.767017 31.687456 -23.003717 0.36098918 -24.799347 -7.053466 13.03311 -1.127721 -9.789092 10.18321 20.537018 25.236467 33.632046 0.8287751 -24.342201 -0.4383348 20.403063 -43.101864 38.244568 29.873224 -7.743709 32.123276 25.951715 -9.500354 -22.55483 23.323324 36.21574 -4.734792 12.854421 1.5331906 41.151756 19.850145 -6.6532426 -4.376032 7.3330646 22.128056 38.01998 -41.120625 -12.552998 38.44328 -33.48115 3.6254652 16.851372 -1.2938297 -33.37446 6.920893 -12.782488 9.597798 21.77504 31.338068 41.558197 -15.136527 -26.87465 7.0609055 -25.430824 -16.792877 19.689554 -8.963265 32.964252 24.56617 -20.03543 5.8116612 8.484252 20.545416 11.626409 -2.9420612 0.49604174 -4.191389 39.45641 12.977598 -13.861173 -13.532351 2.7630584 0.18149455 -12.141657 -1.6383886 25.048147 6.1679573 -6.3774886 -5.931092 8.360058 7.903245 17.794062 25.2676 2.990049 -6.7905664 -3.1949208 13.182529 8.1856985 3.468701 4.870625 0.8685498 -12.192839 -9.374481 15.777769 16.023264 6.867617 -5.4071426 3.2835035 -7.416923 13.618922 10.826496 -1.1069785 6.4245524 9.559383 -9.21135 4.895694 8.014866 -7.978021 1.0255831 21.198034 -7.0020213 -8.612324 3.7254558 -15.717611 13.120489 -37.458267 -3.7657278 -14.961383 0.18259951 -5.3860617 5.7947884 4.2523427 14.3030615 -10.833281 -11.618801 1.2311497 2.4626048 30.85851 -6.113128 -12.526243 -9.4265375 3.3676803 -2.4912763 1.0404994 -7.679135 12.441732 3.5658562 0.7713867 -9.767551 -9.008306 13.076189 24.21442 8.597439 3.2988029 3.0116034 1.4435266 2.0889602 15.094975 -26.074953 -15.969678 -10.021279 1.0398734 -16.482481 -7.8689017 -7.8261576 10.862343 -2.4294555 14.496519 -4.2653685 18.70183 -10.208518 -7.45239 2.5059059 13.342794 1.2313815 18.94215 21.690426 -6.918854 -13.611301 9.624684 -4.1182895 -6.860693 -1.0712223 -12.314938 0.5441155 21.035196 -0.9090365 2.732189 -11.194466 17.352076 3.3773558 21.12762 -2.0613484 20.408222 -5.9415627 8.295263 -20.572956 4.0789886 8.820758 8.813724 11.191406	(15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA(4-).
121596219	-0.8328012 8.851101 2.2077155 -6.338731 0.32522476 -15.582143 -4.850189 5.5002337 4.7684903 3.7366533 6.086036 -10.858274 -3.519053 6.6252933 3.600411 -3.7244623 1.0357704 -3.7053905 -17.720896 7.138523 -10.965933 -9.072182 -11.293088 -6.5348873 -7.597618 1.3278937 1.6964825 6.064602 -0.15716265 -8.389272 3.34521 -1.2380216 2.378693 5.7699323 10.75402 2.480211 -0.019664543 6.4683576 3.7037325 2.178635 -6.9131527 0.425981 -2.8833325 -0.9021869 -5.8640366 -0.7036707 2.9138687 2.2993178 -1.2880917 10.339411 9.651598 -0.50257623 5.495248 5.990436 8.771323 -1.0329028 1.9804507 1.8385638 -4.007473 -4.3273773 1.2739416 -5.086323 4.6046243 2.3796022 -6.518963 1.4397494 4.592024 3.2469857 -0.62477475 0.200178 0.37124333 3.810545 -9.376701 -0.7190922 -4.4087253 0.22316578 -9.8480625 5.553739 1.9665966 5.989284 -5.5870624 -5.945489 -0.95034003 6.5741353 2.5774977 -1.4995446 5.236793 3.3296208 6.800117 -5.0285325 -2.828527 -3.9780962 -0.5365043 1.6060412 -1.4827492 0.4833873 3.9816234 1.5254716 -4.392684 -0.5258067 2.7854192 -0.78199387 -9.142958 -1.337563 5.2911596 -2.6769776 -0.38813478 0.4822604 0.16157214 7.9325223 -6.9521775 -2.1688008 -3.0928798 -2.502226 9.813641 -5.447057 0.18879095 4.994477 9.761517 8.587784 8.997308 -2.5544438 -12.363037 -1.2359923 8.707329 -9.965166 17.820469 8.540949 -4.2874913 5.7723355 5.1901026 2.9369473 -11.012512 10.95192 16.234415 1.8856238 1.0479212 -4.165129 14.608958 9.09366 -0.9452825 -3.7395148 4.252292 8.485457 13.998096 -9.393537 -4.816347 11.123386 -11.578508 0.00224635 7.3553357 0.0075504035 -13.2118435 2.3592453 -0.508381 -0.9615554 11.763119 6.2115793 10.9341345 -6.243855 -8.074874 -0.2829575 -9.789407 -5.8964458 3.2507317 -9.342813 20.321012 5.249679 -4.93219 -1.1743106 0.4783395 1.8797932 8.277785 -4.4045877 1.6693772 -2.7582047 6.774919 5.1976457 -1.6542186 -2.7952726 1.063228 -0.29018268 -2.8974438 0.4190196 7.2809253 -2.2262485 -2.1178646 -1.0551512 -0.0051148385 -0.7847113 12.076402 1.6111394 0.18710606 -2.1171958 -3.3791564 1.6059188 -0.5351606 -1.7949153 1.17502 -2.2114487 1.7201197 -3.53277 4.797267 9.251936 -0.08200719 1.4630885 3.301757 -2.4961998 6.113207 6.599291 3.1793704 2.510349 -0.811922 6.4008837 1.2129879 9.512651 -1.8002079 3.1584756 1.1299949 -1.7588733 0.78950965 -9.81123 -6.0269604 2.6299765 -7.1719546 -4.81491 -0.5727048 -2.3796675 1.178685 -0.94570184 -2.4154298 5.555373 -2.0049667 -1.8680888 1.0447949 1.6655954 6.6676545 0.14846991 -2.9005196 -2.0668569 1.4497839 -4.4427023 -4.7381234 -1.7868247 6.2815266 -0.13837914 1.1851912 -3.37325 -4.584541 -2.143856 7.7889647 5.9567885 2.9776983 1.9061954 -1.3651543 4.5174475 2.3295617 -10.3529415 -1.8317657 -2.1503992 -3.3912578 -5.0963473 -0.3229185 4.866066 -1.8294042 -0.24738505 2.433212 4.7274446 4.8512974 -1.195284 1.475585 2.3668728 4.2171836 3.4693687 15.059906 0.67813826 3.5890605 -1.9585977 -0.80292857 2.6517265 -1.5845797 -2.5917363 0.007925391 1.9985614 7.426805 -6.0140944 -2.5114949 -3.9404292 5.370019 -3.4068727 9.072587 -0.9816109 10.118808 -6.000619 -0.40224063 -9.773157 -2.0589898 0.7247028 3.1095824 2.138208	N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonate is a hydroxy monocarboxylic acid anion that is the conjugate base of N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate base of a N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine.
10047854	-2.3800342 2.5485423 -3.9997652 -6.077433 -1.7906611 -9.034053 -5.8139687 5.068011 -1.1256361 4.1151085 10.119674 -10.5222 3.0902462 13.671495 9.252927 -3.1120758 8.240672 -0.56954885 -17.05214 0.9169834 -3.0649564 -9.009775 -1.1141266 -10.020935 1.9204539 -3.0802646 1.2872406 14.978776 -5.0777297 -3.7352653 -2.0155575 -0.7817576 5.7726045 2.8730848 4.5458426 6.332487 0.8491412 3.2804267 2.17347 -2.256234 2.661935 -0.6006757 -1.0575438 -11.058088 -0.7303195 -0.23987523 8.597866 -3.586009 2.1609366 10.318486 8.4905 -0.84979284 6.2101145 9.085851 0.06412989 1.6389965 -8.620745 -6.706548 -4.0126653 -4.250334 -0.7798395 -5.141486 -1.1195787 5.148532 -3.4642859 1.7114308 2.5857646 1.3521227 0.94942605 5.9007554 6.226504 -1.5119479 -5.3837786 1.9702815 -3.9137797 -4.817874 -9.227396 11.7259865 10.541461 4.796926 -1.8066832 -5.3320103 -1.4942548 1.309625 1.6238723 -0.7997796 0.14922795 -4.0194864 11.495377 -4.4641323 -1.6930817 -6.379998 3.257151 -0.024866331 2.0695426 1.1115043 3.7911928 0.24502656 -4.710215 -0.5468977 0.98205054 -8.757593 -11.81507 -4.351843 4.752262 3.7945898 -0.6356803 -3.401525 4.758673 -2.076595 -6.6408668 -0.32937893 -7.2564654 -1.6910639 5.8929925 -7.287263 -0.38352048 -0.65133655 5.319347 14.070062 7.272724 1.5602556 -1.1855491 -1.8621682 8.681007 -11.573671 7.631304 8.621719 -6.1078086 5.493967 5.710991 1.3358014 -12.298478 3.3156228 14.37019 4.752517 -3.256588 -2.8772354 11.7397585 12.329951 -6.613205 -3.3168273 -3.020514 9.873181 12.584364 -15.648871 -1.9733859 1.1958082 -12.592418 0.7635941 6.4604545 -3.8520482 -21.523796 6.04351 -2.6873724 1.469482 8.364865 6.480923 5.548061 -10.896867 -8.2817 2.7451124 -1.9529538 -8.3953495 10.646251 -3.804916 12.152494 8.8439865 -4.502363 -4.386007 1.3519088 7.322244 6.5755672 -0.70856917 -1.8592983 -1.8496885 9.412769 4.0282903 -6.8997617 1.2994559 5.0833693 -3.0595229 -12.853418 -4.283379 7.334136 -1.5194407 -8.134482 3.80206 -0.2551917 2.1298501 6.5033503 4.322343 2.5624373 -0.52657235 -6.5172086 0.27034324 7.1205482 -2.0024478 -1.3272 -0.26474583 1.4598551 -9.805217 4.137278 5.257266 -1.6755538 -1.7103132 0.87658274 -4.5653872 6.5102477 1.5659195 -5.6151967 8.28415 0.6458763 -3.9635386 5.834145 0.721271 0.7337099 3.8427002 1.0055941 -5.2381463 0.8839666 -4.1439314 -8.48032 0.38605803 -10.635114 1.541581 6.811985 -2.4073703 2.340395 -4.5067816 4.838141 9.117596 0.9470741 -4.074478 -3.4396117 -0.06771219 -1.7323015 -1.9457531 -2.3645515 -6.8512473 0.29371244 -4.494891 -5.2345557 -1.8030001 1.2820582 0.05291789 3.8981886 -0.25555497 -4.2034516 5.6413755 1.9471684 5.8306932 3.2582712 1.4095044 -3.476304 -3.2558887 5.3734455 -9.278851 0.76464 -7.569734 -1.171612 -10.533281 -7.529203 5.295356 -8.380516 3.899435 1.6876134 3.4681165 3.1352203 5.0205584 3.3774562 -3.695944 1.0635716 13.948819 9.323586 0.6742422 4.5347304 7.0523195 4.2612023 -1.3107758 -14.658617 -2.2583451 -8.530255 5.416373 7.8033614 -6.85836 3.1504104 -0.17540473 12.549795 5.4861865 4.41835 2.5459027 9.777621 -0.29239917 1.5355449 -7.4455986 4.179493 -0.5448432 3.7818756 3.6127331	Macarangin is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7 and 4' and a geranyl group at position 6. It has been isolated from Macaranga bicolor. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a 7-hydroxyflavonol.
91828266	3.3002582 3.5051012 2.3567488 -10.108241 2.9042401 -5.7884836 -2.6237242 8.624491 -7.1225066 4.1921124 6.0430675 -9.814897 1.8438979 -6.837046 -3.2304866 -6.8346043 -2.8233786 6.4704494 -9.728797 -0.76798934 -8.155212 -6.116871 -0.8304793 -17.610603 -2.038152 11.24445 2.6975453 9.003489 -7.3143682 -7.5892 0.17567763 -7.481362 -0.0347688 7.865343 6.736559 7.358225 -6.006206 18.677185 -2.5280504 11.93209 -4.385744 -11.799155 0.004769508 -1.6590389 -12.699451 -0.022247225 -3.6038623 3.4127703 -1.6224142 7.7854986 9.282559 4.8384 7.522873 8.077444 6.395005 -8.928648 3.6536098 -2.407609 0.97980344 -3.5561547 -1.9191885 -12.068341 1.6295965 13.6973915 7.701106 0.7409297 -0.9241702 -1.5744187 3.8445532 -2.4510326 0.004001111 -2.174365 -6.079219 7.05855 -3.6351724 -0.29318437 -0.74938196 4.8175774 0.7126843 1.4341991 -9.059833 -4.89383 -0.60688883 8.325871 3.4877257 -0.81257725 2.8341649 4.808694 12.623351 -6.3196115 2.8373563 9.518563 6.1520057 0.11982087 0.92310596 -1.5663093 2.288353 -1.1420238 5.7716584 9.376466 6.783386 6.0696864 -6.301389 -0.968061 -11.014902 6.071976 1.9632124 0.86417663 4.4999084 11.464442 -6.426349 7.7577314 -9.657139 -1.1962249 2.2666774 -1.8319255 -0.043123722 4.100389 6.29005 11.825916 14.536116 3.548086 -9.007246 -1.4035705 3.9807258 -16.775896 8.17717 12.309315 2.532046 7.3607664 14.619969 -8.981663 -4.358432 5.3308225 7.8153296 -3.1350951 6.0654936 2.9829116 17.634605 -1.5847273 -7.6322327 1.1329232 1.0569463 7.412586 13.362577 -18.200987 -6.02297 13.3178215 -9.355675 1.8653114 4.683099 -0.37670693 -7.1334805 2.9372897 -7.2471604 4.1480603 8.760729 12.20592 17.08856 -0.52414644 -13.428374 2.7073393 -7.597966 -9.669378 9.514094 -0.52350986 6.7325554 11.73894 -6.6791296 8.788735 3.7876136 9.500698 -1.3086584 1.5823195 -2.30513 -1.6167688 16.053776 6.842086 -15.4992485 -16.999912 3.8578296 1.6594818 -5.7002444 2.8967006 9.12602 5.772064 -3.3291218 1.2660465 6.142392 12.153262 4.2540994 15.423131 -4.3461504 -0.6063949 -3.1852057 1.7362317 1.0633363 9.499984 6.572281 0.76453644 -10.334785 -2.0061028 4.517447 5.6642094 0.42246833 -10.652827 2.113594 1.9956105 0.3465545 1.7743554 -5.382932 -1.1868466 6.668777 -11.316098 1.8857559 -1.8346181 -11.423169 -3.2267609 9.556207 -3.5933502 -3.5209932 7.886474 -7.20683 5.8576126 -21.728449 2.603775 -4.578385 0.88599443 -9.721273 8.717195 -1.6936651 1.9519391 -9.258633 -6.099641 1.3155736 1.4138076 13.798559 0.47338063 -3.7638564 3.11424 0.60841286 -4.122994 3.1998699 -2.933836 4.248438 3.0696733 4.0358877 -2.7779503 -5.479201 8.75044 9.112805 -1.1978555 -1.9977471 2.7957137 0.15841481 -3.422713 8.439699 -9.254927 -7.8797226 -6.8498316 2.366624 -8.534498 -0.39164427 -5.0710626 6.0917716 -0.06728816 0.28927097 -7.73385 10.256001 -4.317702 -7.591314 -3.8812819 4.4283733 5.0811152 0.83560246 11.0317335 -5.1023335 -5.193783 7.0037646 -5.597954 -7.42551 -1.5622703 -3.5471158 -4.381191 10.93826 4.605997 2.5373094 -0.048589382 7.847944 5.283067 13.139172 2.5769274 7.255717 0.8288836 3.5072856 -10.1481285 7.74139 -0.37075353 7.0817986 7.04098	N-tetracosanoylglycinate is an N-acylglycinate that is the conjugate base of N-tetracosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-tetracosanoylglycine.
16211363	4.512892 4.770663 -0.95899206 -7.814104 -1.7258613 -4.2983403 -7.4196014 8.335677 -2.0734162 5.335905 13.04403 -13.054771 0.9977009 12.876689 7.2721243 -9.435214 6.6788626 -1.6712053 -12.809695 3.4894931 -6.9926324 -8.421752 -2.7402303 -6.2910595 -0.37005168 2.7146425 -1.2120756 8.004907 -5.414686 -10.184395 -1.6771595 -1.8016291 3.347513 7.79506 2.0179446 8.048579 -1.40907 8.463212 0.3759274 2.646974 -4.353313 -2.4834027 0.8480687 -9.052271 1.381138 4.8866053 10.455282 -6.129441 -0.4749062 5.458368 7.9862003 -3.3826346 7.2364182 10.096456 1.6120383 1.7166677 -2.5108125 -5.5525784 -5.673529 -0.065680504 2.102903 -6.413001 -1.3878002 2.5796795 -1.1066015 0.17416391 3.1664376 4.7590637 -1.4054396 0.5736169 5.2915354 -4.550974 -6.9768243 -2.5008676 -4.7353306 -4.0707684 -6.1856008 7.2356715 12.344556 9.439134 0.61916155 -5.5941715 -1.4733949 4.5713882 0.44296327 -0.81628907 -1.1069341 2.613209 8.876987 -2.4597168 -3.3517098 0.1378883 -1.7026268 -2.2028751 0.7543929 3.7135983 3.7093966 1.4185016 -2.3762977 3.009285 -1.1469432 -10.119862 -8.84209 -0.8288646 -0.5859808 1.5922283 0.9683499 -5.5263376 4.0673666 1.3990785 -8.747874 1.4872066 -4.416738 -2.1125913 7.310273 -2.4100468 2.2231157 -1.4748948 2.2272987 12.137568 12.2060995 -1.7987485 -5.5290804 -3.4394002 8.521683 -11.011256 8.475386 5.0657444 -1.6567967 4.3782926 6.633275 -1.2367184 -9.707843 1.9572976 10.850797 5.429647 2.0110087 -3.2718656 10.931617 9.952398 -6.6675096 -3.259261 -3.7846546 4.6774583 10.1777935 -10.817327 -3.4402676 5.2358603 -7.7809587 0.48470655 6.5702405 -3.5377522 -17.286348 0.7395412 -2.7481644 -1.3140901 6.1122146 3.822327 2.9421568 -6.6166406 -5.2291646 1.3957274 -6.9122934 -5.085706 11.331708 -5.6079555 8.790597 9.154616 -5.044222 -0.33155477 2.4702349 3.5603113 6.3449883 0.14248225 0.8512114 -2.2034736 10.391697 6.4378514 -2.3113737 -0.63915247 6.09697 -0.122321546 -7.59246 -3.731997 3.3361125 0.45491338 -9.932892 7.8408885 1.4159875 3.5474315 8.528113 5.0883346 -3.087648 1.243999 -7.4885564 -4.2800903 2.3198533 -2.1723983 0.050424602 -2.2105334 -2.1108196 -8.315514 2.747144 7.6444335 -5.36886 -0.35269183 0.6058653 -0.9704614 7.6102395 3.983722 -6.047079 10.34358 2.9472537 0.28685188 6.258383 -2.1198907 -1.0496584 3.988117 -0.21536118 -1.9432449 0.8271255 -6.710146 -11.487857 -0.8106096 -9.71544 -1.2612853 10.898208 -6.1460953 3.273282 -7.019249 3.233702 10.657512 1.9849287 -5.8214374 -1.1032658 0.6799888 2.3773084 0.9191642 3.0641298 -1.0951096 4.7666774 -7.355382 -6.9760942 0.55994797 0.2878635 -2.7688406 9.060603 3.6849034 -5.822684 2.3454056 3.32434 6.1137557 6.8506517 0.690123 -4.5180855 -2.607657 6.8256326 -2.5241756 1.2305678 -13.765916 6.127862 -5.1365123 -5.2924137 6.6734753 -6.8037825 2.8887994 -0.56203496 -0.27438918 4.394562 6.4772077 3.025593 -1.7700843 7.1294413 12.862073 11.505737 -4.921297 5.948269 6.75915 1.4220141 -1.6177783 -8.591558 -7.08287 -4.1886497 6.8043537 9.608493 -4.2389197 3.6955519 -1.0599725 8.808307 1.5142907 8.771938 2.588013 7.768321 -6.763916 2.6719882 -7.798886 -0.41293958 3.0552254 3.8788934 3.894774	ATTO 520-2 is a monocarboxylic acid, a xanthene dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 520-2(1+).
13848036	5.524923 8.280838 3.3459198 -12.064346 3.3109808 -6.2298255 -5.8232503 9.372393 -9.730112 6.5001554 10.618353 -12.560038 2.665568 -5.448815 -3.0576904 -6.775392 -1.817291 10.617174 -15.739894 -1.8300735 -8.483838 -4.7781096 1.2628577 -21.931496 -5.0558996 12.300273 0.7162929 15.420887 -10.618682 -8.875338 2.0709925 -8.160141 -3.2655237 9.739425 12.451461 9.840301 -8.00592 24.11438 -4.593603 10.844659 -3.7033308 -15.182645 -2.034514 -4.7665663 -16.275715 0.24908818 -4.1199985 5.64204 -1.2107769 11.266441 12.262005 6.987198 10.189336 8.809096 7.242109 -12.809917 2.720464 -2.0376172 0.9128105 -6.021764 -3.1418905 -18.827152 1.7730564 22.200682 11.412849 0.7023295 -0.41018587 -4.3890953 7.22522 -3.4093733 -0.03251876 -3.5639923 -7.6376557 10.412732 -4.006598 2.3655589 -2.2470758 11.629322 3.4928582 2.8675387 -11.644285 -2.0212135 1.9567307 11.871237 3.208176 -1.0477681 5.9945183 6.2449427 22.928547 -11.222144 4.3024154 10.496562 10.346473 -3.163374 0.7304983 -1.9089922 2.7362223 -1.0860051 10.622186 13.132012 9.385412 7.5661197 -8.348995 -1.8372477 -15.367193 9.129149 3.2727933 1.9851365 5.8070307 16.121166 -8.142126 8.852686 -15.7341795 -2.9579954 1.929497 -0.35823494 -4.8753176 7.0407224 10.519392 16.149786 20.558056 5.929219 -10.41769 -1.3653514 7.7174506 -27.126167 12.817102 18.92515 1.5141852 12.345225 20.34453 -13.358316 -6.61846 8.070698 12.454408 -4.1783648 6.6370273 5.5258446 22.423212 0.22330242 -12.491849 1.9743487 0.121871114 7.554636 18.884504 -26.866293 -8.216803 18.998283 -14.963082 2.3308628 4.949484 0.4681608 -11.358438 5.037816 -9.352282 6.886353 9.690377 18.938206 26.0248 -1.8879336 -17.978409 3.96571 -9.914434 -12.736035 14.6531725 2.399901 9.725581 16.07105 -8.730178 13.666563 8.435731 15.281663 -2.642455 0.9964784 -4.567493 -0.8779714 23.74207 8.242848 -20.919538 -21.77053 1.6667994 3.1019504 -8.323362 1.9941806 12.42057 8.380507 -3.2697475 1.6480873 9.139155 14.983083 2.5317616 22.220673 -5.150676 -0.65502346 0.1439434 2.2357557 1.9680891 12.020249 8.85807 3.7759418 -11.740275 -1.0892202 5.2960806 5.65733 3.835525 -13.064736 0.6217278 -0.35014808 -0.47703266 1.2486622 -8.381467 -1.7672806 9.709355 -16.84215 0.15241258 -2.177805 -10.695956 -3.7367983 15.584734 -6.465223 -5.6236124 11.692652 -9.055768 8.524976 -32.52835 4.1734977 -9.0346775 0.56031024 -10.723838 12.063728 1.529403 3.9155495 -8.328727 -9.38079 2.0752776 1.0420151 20.47262 0.119322956 -8.588597 0.12870239 -1.1857867 -4.7101674 6.684203 -5.0225186 6.33917 6.731666 4.063373 -3.950551 -6.5169253 15.022229 10.215852 -1.7473974 -1.1853456 2.6133823 2.582639 -6.2055025 11.037506 -13.835536 -11.703406 -7.0631285 3.9855928 -9.64819 -1.3144085 -8.576604 10.967891 -0.35814357 1.1211253 -11.44917 12.97003 -6.044918 -8.602541 -7.027434 1.9015901 3.469687 2.1947322 21.161135 -7.3157983 -8.334024 13.754338 -6.7806673 -9.037265 -1.4655188 -6.2039585 -4.186623 16.15933 8.141452 3.3384066 -3.099109 11.344978 10.763096 12.956598 4.8451066 11.779528 -0.7498872 8.211876 -11.939613 8.976467 -0.2911576 6.1554847 9.118557	1-O-palmityl-3-oleoylglycerol is a 1-alkyl-3-acylglycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl. It derives from an oleic acid and a 1-O-palmitylglycerol.
19315	0.25631878 1.0613595 0.15266512 -2.7057264 -2.0475452 -0.28821754 -1.2552783 2.4289124 -1.8206655 3.2615135 1.6412624 -1.3245715 1.4009054 0.04095328 -0.29622114 -1.5411853 2.6110802 0.017976075 -2.6884987 -0.04189293 -1.4145397 -1.234876 -1.5915098 -3.8038175 -1.4677296 0.2486504 1.0544395 4.017379 -1.9278985 -2.1354125 -0.3838969 -1.7160568 -0.6019727 2.021231 2.6170194 1.5161119 -0.9548225 4.3563404 -0.42980218 2.1779277 0.21599069 -2.2130065 0.609406 -0.55253696 -2.4381328 -0.24876052 -0.658552 0.5865973 -0.93934727 2.429031 2.4759839 -0.079079404 2.5998964 2.7651846 1.4736171 -0.4374917 -0.18839546 0.54008216 0.5295968 -0.8002843 0.0064187497 -2.3285973 -0.24552779 4.7976627 0.3702533 0.7995015 0.7843109 -1.3934873 2.7274628 -0.4201982 1.5609798 0.82528836 -2.260421 1.4459435 -0.9904298 -0.10689483 -2.3452425 2.1341152 1.8163214 1.4192605 -2.7950134 -0.4299687 0.013074249 2.5093884 1.4297352 -0.4423589 -0.13464922 0.51559234 3.3498583 -1.3641219 -0.67966807 3.2495258 1.9988612 1.379559 -0.3697368 -0.8884093 0.9809781 -1.0112507 0.9333415 0.9519208 1.8804137 0.27478978 -2.2494266 -0.930078 -3.3657694 1.5130032 -0.11886644 -0.8254789 1.7580453 2.0369492 -0.99269885 0.35081637 -4.119289 -0.3016162 -1.5754783 -0.5615532 -1.2036422 0.7432312 1.7034897 3.3918688 2.1893291 1.0974227 -0.08817261 -0.48351318 0.8712197 -4.2847943 1.7325449 2.1276658 -0.34548616 1.4977431 2.8777738 -2.6944852 -3.1665535 1.666766 2.186405 -1.114276 0.29718325 0.7581218 5.8734555 1.3840266 -2.538189 -0.04797621 -0.21004069 2.4204695 3.371658 -5.716578 -1.4498813 3.1127815 -4.1964574 0.9904799 -0.9640869 -0.28158998 -4.139456 2.1822429 0.84276855 -0.12088817 0.865435 4.2142644 5.4613156 -1.141421 -4.032813 1.7403244 -0.92552274 -3.0024774 1.1059154 0.2509194 1.0299585 3.424357 -1.7289189 2.3760788 0.7851697 2.197725 -0.8060341 -0.11360845 -0.648917 -0.7543373 5.036686 1.9694462 -2.524407 -2.5198662 1.4429927 0.11997312 -1.2423265 0.8990518 3.2709944 0.80278456 -3.5079718 0.34790257 0.9499004 1.8476262 2.2843122 4.228772 -0.18344179 -0.84475267 -0.31153762 0.99616027 2.2610922 1.7915686 2.327057 1.1989663 -2.7806454 -0.66573024 1.9058387 1.6383559 -1.1875298 -2.7136774 0.589649 -0.7818187 0.41393277 0.67069376 -1.1438332 1.1911577 0.9245038 -3.3214614 1.3858274 -1.2657704 -1.2597253 -1.9714553 3.1450355 -0.24164072 -0.4967206 4.6595826 -2.0972764 2.651028 -6.204343 2.1542134 -1.2820411 0.9998393 -2.1821575 1.6633267 0.31028625 -0.19912255 -0.43582058 -2.8261251 1.2695663 0.64196527 3.0514362 -0.7867816 -1.6674018 -1.4135474 0.26667354 0.4516546 1.7976503 -1.8115844 0.052572366 0.5178679 0.40358013 -0.67134356 -1.670762 2.484773 1.8838731 0.5135089 0.000608556 0.024542764 1.0852642 -1.2422342 2.812634 -2.5792685 -1.4898628 -1.7401237 0.6033573 -2.1644387 -1.1224997 -2.3981109 -0.18655676 1.1597995 1.3369669 -0.7624461 2.402287 -0.8206103 -2.8752136 -1.1395634 1.1785359 2.1303012 -0.1060426 1.6988196 -0.5471287 1.2112213 1.8507133 -2.0476182 -4.914677 0.7317836 -1.8591301 -0.6181611 1.9645474 -0.40877008 -0.32946438 -1.415623 2.9957242 2.0865664 3.1708746 0.9189566 2.6443288 0.7331697 0.8155122 -1.7901465 2.0327368 0.40749294 0.8333044 2.3278117	7-octen-2-one is an methyl ketone that is octan-2-one carrying a double bond at position 7. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.
16760198	-0.38328356 4.387089 -3.070054 -4.2843533 -3.6025124 -1.5541553 -4.9547205 2.9973488 1.6998745 0.5430969 3.8397694 -6.024012 1.7717265 8.641548 1.7804027 -2.997298 2.0537467 0.1461325 -8.515627 1.7421093 -4.0107927 -4.937537 -1.1710386 -2.5335953 -3.6828268 -1.2891762 -0.8391861 5.646838 -2.8341708 -7.0377197 0.8280349 -2.301807 0.62945175 6.52383 4.0128756 4.665465 1.1946447 1.7101663 -1.9308013 0.7426939 -1.3276912 1.4623302 1.5338578 -6.5002055 -3.490312 -1.8176191 4.987497 -0.02944766 -0.13712345 2.3728483 6.954678 -2.7431865 3.0732956 4.9929094 -0.710323 0.18088508 1.3811414 -3.3114078 -2.8063738 -0.51719606 0.4446591 -3.2291002 -1.2316916 3.9104877 -4.6154723 -0.423232 2.8286304 5.3388796 -1.3852146 1.2589442 -2.004506 2.3224137 -5.7292233 -5.139805 -2.7031896 0.18509938 -3.7431831 4.313795 5.8605094 9.086584 2.229485 -1.2316132 1.7821269 4.6154532 -0.9176621 -0.01205574 1.6240096 -0.5847779 5.611526 -2.770302 -5.270094 -2.5152845 -1.5316902 -0.0054636523 -0.19376624 5.558008 2.6893876 3.4788618 -4.914849 -0.0021404624 -2.3009763 -7.2398868 -3.4682171 -1.0439829 3.1614647 -1.3487937 1.0441467 -4.4460616 -2.4705846 3.2989693 -1.669768 -2.8904445 -4.3090267 -3.0790503 4.981101 -0.41594645 3.493983 -0.5155527 2.972557 5.895847 3.734333 -2.7821207 -6.0744987 -0.9753996 5.7773147 -5.8394494 9.269837 2.3162372 2.8527513 1.9208449 5.644917 -0.71007645 -7.81344 1.1016945 7.4299083 2.9490588 0.17321965 -0.80379593 6.643886 8.295556 -2.5322125 -1.7264334 -5.51525 1.7764815 4.442905 -6.6805863 -3.501109 2.117354 -4.593515 -0.5685916 1.4637848 -0.81420213 -13.098046 1.7087227 1.6956513 -4.6653876 4.461964 1.9892054 1.2375454 -6.970263 0.18520659 0.67682743 -5.068139 -1.5200949 0.69575053 -5.205673 6.907293 3.169503 -2.9104648 -2.5601892 -1.03529 0.1541084 4.1163588 -0.766988 0.029977724 -4.867166 1.3224657 4.16901 0.16189466 0.22125074 3.3440092 -1.0788686 -1.8748828 -1.1654338 3.3828578 -2.9921613 -6.7340903 8.359667 -0.120957956 2.0494838 8.428737 3.269144 -1.935806 -3.9747465 -1.5507785 -4.043844 1.5927849 -2.0095048 0.008780319 -0.82064176 0.4981317 -3.0801904 1.1567583 6.2269306 -3.7941473 3.8359792 4.3145657 -3.2966285 6.329092 4.1223555 1.3502799 4.743136 1.7214531 3.415628 5.189046 1.4877589 -1.1699593 4.523239 -0.43101513 0.85393286 2.765593 -10.388358 -6.427298 -2.0563655 -7.6211233 -2.1687853 5.3949804 -3.0621467 0.8883317 -3.4027317 0.21742555 7.8912835 0.21070293 -4.6777215 2.908871 0.60618615 1.9471679 0.09814522 4.2068415 -1.5333471 0.65110326 -1.9236735 -3.9105866 0.95085615 0.31471536 -3.5090404 4.149604 3.9389505 -2.9894595 -2.1600466 4.5172305 2.1823635 1.9726201 -1.8737807 -3.8160102 2.2787213 2.3958457 -2.2358482 2.7518137 -4.531069 -0.67494106 -1.4982914 -6.1819186 4.0519667 -4.383154 0.664291 -0.51952493 0.8350047 1.2812448 1.8508306 3.5803878 -1.5480106 1.0120337 8.859071 7.1461377 -5.394498 5.7911716 4.8075137 -1.7498132 -3.464348 -4.846091 -3.3724208 -2.2323797 5.2201743 4.896879 -2.843505 -2.0082893 0.5991502 3.1163652 -1.600867 5.2359986 1.9949124 6.516416 -3.889072 -2.1484582 -6.777633 0.53272974 1.2026976 -0.2201245 3.805837	(R)-imazapic(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazapic. It is a conjugate base of a (R)-imazapic. It is an enantiomer of a (S)-imazapic(1-).
969462	0.1706132 6.3884864 -2.0542703 -3.0491216 -1.0506375 -5.4956293 -10.768932 0.8580755 -3.9513633 3.8575954 7.3404455 -8.043247 -0.8377805 13.314816 3.160722 -1.0544727 7.3199873 2.058894 -9.0885 7.5040836 -4.5965366 0.2826082 -4.2119303 -7.956022 -1.7155784 0.2050041 -1.7159978 13.330638 -3.1385324 -2.4491181 2.189117 -0.48756135 2.4344702 5.1476173 1.9331002 2.3149314 1.3447354 3.5273867 -2.081074 -2.7228146 -4.277679 1.9085236 4.2034864 -4.3274584 0.656653 -7.0521646 8.029015 -7.588677 0.42714483 3.461142 6.560621 -2.6314387 3.3684733 2.2317095 -3.0953023 2.183497 -3.3362343 -3.160968 -5.682045 -1.1762687 -1.8708218 -2.226136 -4.6964536 7.0888486 0.79279965 -1.6566817 -0.7520252 -0.11035128 0.81057686 3.5092528 -0.89729226 2.010366 -0.8796036 0.3642102 0.4435094 -3.5589213 -4.708502 12.986668 8.424116 9.611257 -1.7809618 -5.058479 0.6389179 3.197974 1.5715966 -4.64263 1.0450101 -5.0288935 14.552607 -6.4953766 -1.0331272 -4.9530916 -1.6388018 -0.43675607 -0.60215133 3.8881712 -3.3388944 0.058377072 -4.1003647 0.64497197 -1.5979054 -8.151663 -8.737269 -2.6134405 5.375881 4.5078835 -0.9589314 -8.628016 -0.53252417 5.558582 -2.8743331 -3.9640481 -3.5842733 -1.3992264 10.561415 -5.4048185 2.4237704 1.1713883 3.2827644 5.8712263 2.6927085 0.60127896 -5.2735195 0.51942176 9.871097 -11.404848 8.481865 6.5810866 -1.6287247 3.8560915 6.2052374 -0.20059967 -11.779552 4.496982 10.466282 4.6686587 1.6454281 -0.40943992 2.5606992 7.308995 -5.77269 -1.1990933 -0.6281519 4.4275947 8.012073 -6.286983 -4.096466 4.2076793 -6.3640018 3.9879441 7.6871133 -4.158989 -11.40643 1.9562156 -2.2944453 1.5178069 5.718769 0.3882721 3.6713486 -7.5523167 -6.8893337 -0.837064 -8.167446 -3.6799047 4.0708947 -6.187988 12.395282 5.7842817 -2.9816399 -3.769924 -1.3622892 -0.6230998 6.47781 -2.8048801 2.736474 -3.383014 2.401976 4.461315 -8.312794 1.3240747 7.245596 1.5727956 -6.1574574 -1.7905625 6.303286 -1.8249711 -4.055969 3.7622752 -0.84919703 3.2124302 5.026069 -2.346169 2.6999207 -2.509319 -6.0197215 -0.07745099 2.2748575 -1.9001106 1.3466429 1.4696841 4.752159 -7.1799603 3.1201668 3.9900937 3.2857604 3.1695771 -0.1581039 -1.7342918 2.6761806 5.2370543 -0.49202913 4.5576606 1.3285646 -0.91802865 6.2011805 1.1598734 -0.81430703 0.21620083 -2.4620981 -1.0411096 7.197877 -10.039668 -6.152743 -2.815212 -7.3957224 -3.5133717 5.563074 -4.028926 -1.2578815 -2.7388418 1.1358608 6.0638866 3.6320755 -2.5438175 -1.0040748 2.6170266 -1.7679237 2.0498328 0.6385926 -1.8991251 -1.4164848 -8.420421 -5.851468 -0.19539323 -2.3395014 -3.1911948 4.023684 1.3398777 -4.6252437 0.4914013 3.721358 6.806804 7.2525144 -0.47350764 -4.96764 0.7519882 4.4207454 -7.3323827 0.5044247 -7.0424724 -3.1038518 -3.6757362 -6.9202013 3.6668904 -8.258852 -2.8326602 -3.8503728 -0.19589834 2.1035714 5.884131 0.3308403 -4.2089696 -0.33874148 9.023655 13.072037 -6.08411 0.9975452 2.6270702 -2.0706027 -3.5794306 -12.815253 -8.940695 -9.043107 6.4555135 5.8504457 -5.837844 3.1174648 -1.3129368 8.132805 -0.2703883 0.5687808 -0.36854836 11.872176 -4.00008 2.7951164 -7.588345 1.2088227 -2.4317627 0.48552907 8.951467	(S)-donepezil is a 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has S configuration. It is a conjugate base of a (S)-donepezil(1+). It is an enantiomer of a (R)-donepezil.
129626618	3.6648486 7.7200265 1.786794 -4.6393366 -1.9078783 -6.8902793 -5.343576 2.6325605 -6.3868823 5.673534 8.825178 -6.235552 1.7926667 1.6201475 0.45617792 -4.457463 3.0069287 3.9527059 -12.47843 2.7756553 -3.397109 -4.6433144 -2.4240534 -8.977236 -5.2375646 6.585223 2.458791 10.525447 -3.9297798 -6.8244295 0.10301158 -6.395738 -2.4768467 5.76924 12.244395 5.313927 -1.6098382 9.246543 -1.3808627 5.503947 -1.0933819 -6.55209 -0.05365659 -0.8355434 -8.285288 2.0103579 -0.86470056 2.1656883 -2.7769456 5.7110586 7.8686576 3.7024605 7.201783 5.945796 3.7392163 -4.0751066 0.20136626 0.78906924 -0.19906162 -3.4133775 1.1554651 -9.190082 -0.5054902 10.65506 2.6446896 -0.1604853 3.1906266 0.23746204 4.5468917 -8.720316 3.4548984 0.23532043 -5.232444 1.3461335 -1.3812933 1.6901615 -4.312622 7.3966 2.1301436 2.2597876 -5.0431232 -1.767528 1.726612 8.240489 2.5746303 -1.4038037 0.5298684 1.0375853 8.842183 -6.8814807 1.4706196 3.442141 5.7800384 -1.994432 -1.9967284 0.086485386 0.6314815 0.6084161 1.5729014 2.6248875 4.9496727 0.31142825 -6.3234515 -1.9610184 -5.22088 5.256331 -0.617112 1.0180871 3.7685626 6.936129 -4.7899666 1.5491052 -9.156425 -3.9837718 1.7906438 0.46396345 -5.7676907 5.151302 7.0995703 8.6269245 12.253967 1.1580762 -0.6171019 -0.029996485 7.1292663 -17.003368 9.260836 11.910037 -4.571897 8.104378 8.991728 -5.844575 -5.6160407 4.017421 9.406114 -3.3601325 3.964374 0.74252224 12.125614 4.1410165 -2.9159002 -0.12100883 2.318242 6.2230253 9.62044 -13.142549 -3.6849604 9.908535 -6.8451443 -0.41217825 -0.21857002 -0.4963437 -9.916689 1.8964202 -2.0021348 1.8208487 3.5228806 8.895052 13.148404 -3.3107307 -11.624747 4.788954 -2.471094 -5.681535 8.0089855 -0.34789917 5.496813 8.4936075 -4.0749984 5.3392406 0.63705635 7.673147 0.17310232 1.886297 -2.0296102 1.8297703 11.503337 5.2829556 -5.3791404 -6.40098 -0.026691884 2.4924884 -5.9575214 0.8484528 6.42305 1.8240165 -2.8098404 -1.8651979 4.8993893 6.741444 2.9085507 10.412124 -0.012840718 -0.43375605 1.2449104 5.439058 5.039966 4.3176084 5.051052 1.58631 -1.679657 1.2345021 2.8070192 2.9480681 3.6934054 -4.7321596 0.55527246 -3.8127642 2.0018568 -0.9629786 -2.0179365 0.6187273 4.545906 -8.41225 2.6648786 -1.8956064 -0.9568385 -6.254351 5.377728 -3.875877 -2.638185 6.293983 -4.832906 5.3884697 -15.094748 2.2718573 -7.244531 -0.6666969 -4.815195 5.4891853 2.7626977 1.4375228 -0.78808194 -4.4101543 3.4262528 -0.8182289 10.673321 -2.5222316 -7.636602 -5.890298 -1.8650341 -1.8675342 0.74359554 -2.4922585 2.96023 3.5208142 -0.69630724 -0.56819195 -4.4254026 8.226069 8.78473 2.0519516 -2.3098435 3.5189393 4.1012836 -2.4321995 8.679968 -4.406716 -8.468705 -5.148835 3.4416578 -5.104986 -2.1805298 -3.2504792 2.4625065 1.6955159 5.6549067 -3.6967564 8.680322 -2.5617893 -4.270401 -1.4335351 1.0551404 1.9818732 1.3914219 11.9970665 0.39469343 -0.3163274 5.919625 -3.1971526 -5.5443835 4.007686 -2.1443295 1.1771111 8.119833 4.614427 -1.1420835 -3.9923975 8.100115 5.9572167 6.3335595 1.2988302 7.4107866 -2.1344411 3.1827164 -4.7791014 1.7521025 0.260336 2.0704904 3.2771108	(13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate that is the conjugate base of 13(S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid.
50986167	0.7522785 6.1109486 -1.6947504 -3.6027212 2.1859865 -5.202148 -6.493398 3.9468684 -3.6826787 2.9515622 5.3156104 -5.000924 -0.30856782 7.4747176 3.7341862 -4.46813 0.65725935 0.7218952 -6.9807186 2.9039643 -4.187367 -2.246037 -1.7944161 -4.591325 -0.30152723 -0.17143178 -1.451942 4.0327187 -0.053519413 -6.1558013 -1.4465191 -2.187769 2.0336747 2.4392843 1.3032229 3.4277499 2.534547 2.561428 1.4488502 0.15975352 -2.7332327 2.410801 2.0006642 -2.2963383 -2.853184 0.24227908 6.5722313 -2.8916755 -1.7051578 0.43372017 6.9393272 -0.499674 2.8901114 3.7594488 -1.1086982 -1.4596184 -2.690405 -4.8171916 -4.884725 0.49886012 0.99336517 -0.09953132 -0.7329755 0.045489248 -2.214898 2.7962844 -1.7071953 0.6835562 -2.8812456 1.8243982 0.15934311 0.83866704 -3.285512 -1.531669 -2.6847606 0.08701819 -4.5701947 3.8119874 4.6667285 5.229666 2.4305422 -4.2430153 1.5095439 0.78008366 -2.8395314 0.12666036 -0.15832198 -0.92453074 3.9012198 -0.90751207 -2.1175947 -5.7358756 -0.06361921 0.3654201 0.41901243 1.6578726 0.34082586 -0.16551208 -6.143316 0.14967865 -2.5076032 -4.3770566 -3.7946837 -1.1477083 1.6612469 0.5101645 0.89135927 -3.7762222 1.9485422 2.1582243 -1.9670608 -2.4782355 -5.497482 -3.6970224 6.2022014 -1.3186793 4.8612804 1.1521239 1.4973918 5.6670923 3.9855978 -3.6356194 -4.8601327 -1.0854809 7.293736 -6.023341 6.49513 4.098857 1.1325976 1.2568526 4.2973557 0.28983885 -7.54857 2.3426125 6.049694 3.9596553 -1.5746194 -5.933259 1.6419327 4.790575 -1.3691617 -0.18650874 0.5690646 3.4687984 8.027085 -3.4728308 -1.817811 2.279904 -4.7016044 0.51275796 7.5761604 -4.419757 -10.882888 0.4623055 -2.0542612 -1.6570809 2.0344162 -0.7522409 1.2616044 -6.8129506 0.5862625 -0.3474694 -4.2680264 -2.2404878 4.7413764 -3.926331 9.109732 3.6175346 -2.683875 -1.4063005 0.6647381 -2.4100976 6.2773004 0.11391922 4.208473 -2.0665746 3.5515113 -0.9547027 -3.040154 -0.22504047 6.977454 -0.28781086 -3.7115798 -3.0543623 2.8954043 -0.9650749 -8.597893 3.3389025 -2.1813831 -0.70638543 9.349329 -1.4520288 -1.9955753 -1.7963502 -5.122917 -3.2400794 1.1551435 -0.47751236 -0.682101 -1.6896564 1.2485316 -8.142172 0.6846874 3.7497337 0.4092007 1.3197826 2.0612354 -3.1814554 7.8379216 2.6370246 -2.2078502 7.1350226 2.714088 4.1764684 5.1196694 2.076069 -2.227767 2.2773442 -0.9511919 -2.866555 2.9508104 -8.718073 -6.271342 -3.2798262 -6.461291 -0.16600676 5.7701473 -3.6687262 2.7220929 -3.4165852 1.6450166 7.6241508 1.435315 -2.33966 -1.3903974 -0.3177438 -1.6477635 -0.9366898 1.6344879 -0.6081147 1.3946581 -6.1589446 -4.2429996 0.2822382 -0.99533194 -1.9828137 4.5925446 1.5327251 -3.7989979 1.8679987 2.0092025 6.106271 5.0220957 -1.2356547 -3.1104736 0.6396723 2.8476872 -2.3189216 0.18771282 -8.319791 -0.6357047 -2.2286046 -6.01371 3.5848722 -4.7514296 -0.16559686 -3.256168 1.9126905 1.1782098 3.9830837 2.867875 -0.060945764 4.2493825 8.8661995 7.462624 -4.466656 4.867526 4.9065137 -0.97511417 -0.96374035 -3.8351784 -5.986769 -2.4638925 5.364462 2.26026 -1.2826194 4.8398123 -2.056439 1.5956393 -1.5281551 3.108018 2.7358181 4.2722864 -3.0713973 2.162492 -3.303695 0.42142326 2.3135743 0.56178266 2.626678	5-methylphenazine-1-carboxylate is an iminium betaine consisting of phenazine carrying carboxylate- and methyl substituents at positions 1 and 5 respectively. It is a phenazine and an iminium betaine.
54693753	0.6327877 1.5939511 0.7887939 -4.3540816 1.7330585 -3.5215096 -3.1555684 5.1429935 -3.2216375 2.2797444 4.970765 -7.7219477 1.3943251 3.0875564 1.45569 -3.2212512 0.74991226 3.1161768 -8.43411 0.4802642 -4.367305 -4.8192916 0.43197247 -8.763263 -0.049401566 4.054278 -0.50753605 6.240062 -4.5989294 -3.9032724 -0.044256955 -3.0192566 1.0328737 4.1257 2.817639 4.3564687 -2.1828427 8.167274 -1.2590314 2.8072765 -1.9383656 -4.9989705 0.27219188 -3.7452974 -3.9919162 -0.6534244 1.8374476 0.06552578 0.97894394 5.869298 5.456256 2.2503586 3.5732555 4.409528 0.8236659 -2.8165185 -1.3552914 -3.5416663 -0.1377662 -1.5409213 -2.8588362 -6.8753357 0.054696076 6.6078258 4.252315 -0.08903405 -0.31958497 -0.14339383 1.5103799 0.27763665 1.2024615 -2.3951507 -1.9242103 3.518381 -2.2438173 -1.6304303 -2.0950859 7.2875047 3.1899226 2.6715667 -2.7342613 -2.4912071 1.3851911 3.2815132 1.4244741 -0.03474872 2.1838388 0.65508133 9.277913 -4.355834 0.9043628 1.8466771 2.561537 -1.6116025 0.9816892 -0.86485255 1.2421533 0.68982244 1.4272939 4.208436 1.7503053 0.0020867288 -4.7274528 -0.59287494 -2.93843 4.0772567 1.8707217 -0.7726181 3.0668979 3.7996113 -4.17081 2.575289 -4.4557967 -0.73943615 2.852459 -1.9420195 0.19111294 0.46605343 4.272057 7.7617254 7.934382 2.0592842 -5.46511 -2.3344269 4.5334115 -9.6987705 4.4778438 7.024372 0.17468904 3.6508102 7.23074 -3.4623542 -4.4022746 1.8976868 7.5874305 1.208893 2.322243 1.0703144 7.616592 2.9700437 -4.8023896 0.20500329 -0.83091044 4.0840063 8.889142 -9.51765 -2.9756904 5.2110376 -6.554268 0.59204596 4.7334228 -1.1494479 -8.082504 2.1683328 -4.7660913 2.7271028 4.8163676 5.275354 6.7359447 -3.2244844 -4.953951 1.4237734 -3.4557412 -5.7828693 7.485551 -0.15253362 5.8536506 6.306592 -2.858195 1.9447529 2.389366 5.8594747 1.5436065 -0.1731873 -0.8754881 -1.1252646 8.560181 2.3165967 -7.584322 -4.923123 2.4493563 0.21512376 -5.901579 -0.5819482 5.114062 2.0776522 -3.126978 1.7581017 2.7903452 5.205825 3.0511196 6.086257 -1.9893093 0.41568303 -2.6609623 0.07504029 1.1484159 3.0817885 1.7187464 -0.024305671 -3.5562463 -3.614733 2.074457 2.9718695 -0.89738876 -4.442151 -0.084026314 -1.2191304 1.400761 0.9154912 -2.8526306 1.6184033 3.7080739 -4.935129 1.1606897 -0.39465767 -4.0263367 1.0803552 2.7871082 -3.491758 -1.8484446 -0.4480694 -5.2478337 0.9379129 -11.230236 0.73951566 0.27992368 -1.809046 -3.0183954 0.35657018 1.4670864 4.5084853 -0.66718614 -3.3016014 -1.6850009 0.11048354 5.28991 1.631303 -1.131134 -0.24891144 0.12026041 -4.1319637 -0.91128397 -0.84138215 2.7112148 1.305126 3.6356666 -1.1937677 -3.4890838 3.6233883 3.805029 1.7753656 0.5992132 1.2654678 -1.1444036 -1.9976723 4.1500916 -5.3124714 -4.07794 -5.713108 1.2801366 -4.3282046 -2.5472808 0.42112488 -0.16680518 -0.003054835 -0.4078705 -4.0109663 4.0559373 1.4273416 -1.4281473 -3.8283014 0.63346493 5.0782547 3.525485 4.115735 -0.6269664 -0.13711189 4.462766 -2.8730965 -5.911769 -3.3115346 -3.5634046 1.1431043 6.834764 0.8339938 2.1141236 -0.8626991 6.3398256 4.1093597 4.094217 2.144676 5.14436 -0.6811034 2.854879 -5.2405615 3.8755217 -1.8191268 2.0084872 4.041043	4-hydroxy-6-undecylpyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and undecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
561	1.1076933 4.686787 0.97512776 -0.41773525 0.5927961 -5.7923193 0.28619084 2.4105003 -0.7965889 4.0911694 2.9681473 -4.014591 0.30500895 0.6600603 0.3543026 -1.3562819 2.4796815 -0.6152228 -6.795553 4.2322564 -3.9082668 -5.279662 -4.771296 -4.45274 -3.6665037 3.366931 1.1863225 5.4544783 -3.0155547 -4.4054914 -2.748868 -1.0305865 0.7979915 4.540567 3.8389423 2.8010888 -1.632525 5.2463846 0.08545223 3.8793354 -2.16119 1.0575473 0.04422334 -0.021872342 -5.488314 0.81481683 2.2057781 -0.40886125 -1.5974556 1.1167464 4.495745 -0.20492381 2.4132628 3.4621685 5.173936 -1.2340001 0.3950477 -0.28072995 -1.7639339 -2.6538894 -0.17728788 -4.3757076 2.9530218 6.023989 -2.4063072 0.82547885 0.17112279 0.6572058 1.2758453 1.1775602 1.1445608 3.532823 -5.6064386 1.3905218 0.13591427 -0.8296183 -4.450649 0.047620744 -0.11846242 1.1017371 -2.3672774 -2.2939246 -1.4674665 1.906774 0.06830241 -1.5597479 1.5159079 2.0137978 2.952263 -1.0317091 -1.6011435 2.1510186 2.5636306 2.4678738 -1.6625111 0.44237885 3.6548252 -2.4120896 1.397676 0.045903854 2.7650945 2.6852977 -2.7127838 -1.5839038 -2.6618366 -1.7997472 -0.22738989 -0.3800503 1.7566489 5.7705593 -2.2109065 -1.7238207 -4.277066 0.5308788 1.0718251 -1.1628922 0.7798239 0.7361777 2.045909 2.6203623 2.037925 1.5531 -5.269366 -0.37042177 1.0699197 -3.5338953 6.501879 3.8631113 -0.57372934 3.773777 4.121471 1.1068867 -4.391244 5.081504 4.3873158 -0.19184223 2.554301 1.1796024 7.693181 3.1623623 -0.31281546 -0.043067634 -1.019884 4.46725 6.946947 -6.038044 -1.5325412 5.995735 -3.7139127 2.387741 1.909307 0.7702676 -5.167719 -0.6027076 -0.8600908 1.6730275 4.458238 5.033791 6.5434647 -2.6432683 -7.0290017 1.9677341 -3.95497 -3.1447415 1.4683756 -3.090551 6.249594 3.4761071 -4.8912115 0.902658 1.1748154 3.59341 2.5718212 0.1268101 -0.3871 -1.63179 7.570057 4.0835247 -0.89845216 -3.5829153 1.6167965 -0.84183556 -2.493969 0.078016624 3.9366486 1.4534318 -1.6342287 -1.1384095 0.6764116 0.96602076 3.8657873 4.5715775 2.4430866 -2.8894262 -2.0728538 2.2376912 2.0890396 0.8821073 -0.7707163 -1.7944777 -5.6262 -2.8758879 3.0568714 3.750588 -0.24228598 -0.12536804 1.0123061 1.8684723 3.21933 3.67793 0.25313476 0.5412975 0.82755643 -1.1675892 2.896863 0.86210513 -4.289807 0.98873675 5.205054 -0.3275525 -2.165117 2.2136223 -2.3991888 2.8014755 -6.03652 -0.46960998 -0.99437964 1.5620911 -2.1410382 0.6929722 1.8028854 2.8860643 -4.056192 -1.5665979 -0.70209473 0.53930753 3.9194026 -2.0707788 -1.3168056 -1.14015 1.4341888 1.7266958 1.0358491 -1.167162 2.0725927 -3.2288785 0.42801026 -1.2841434 -0.45226267 0.085514136 3.2502227 0.59333783 -0.9268289 0.37086207 -0.5029814 0.5403564 2.2606966 -4.8590784 -1.1620401 -0.90895927 0.9164194 -3.878816 -2.2930083 -2.618886 1.9397581 0.1630544 3.6237166 -1.4833261 2.7285933 -3.2011383 -1.0907753 1.4433706 4.5395417 0.26599565 4.9061723 2.43582 -1.7982645 -5.1076174 -1.0159162 -1.2798498 0.2455586 -1.7555445 -2.622144 -0.5507816 2.2379827 -1.7474469 2.0755599 0.13094905 2.147599 -0.20472406 5.5019846 -1.1699926 1.9468428 -1.8807572 0.6499085 -2.248563 -0.9181166 1.831417 4.1121497 2.5640602	5-(methylsulfanyl)-2,3-dioxopentyl phosphate is an oxoalkyl phosphate, an aliphatic sulfide and an alpha-diketone. It is a conjugate acid of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-). It is a tautomer of a 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate.
9813901	-0.79695755 2.9358041 -0.46433917 -4.476142 1.5363308 -7.4859576 -1.1483471 2.33351 -3.404091 2.1176593 2.3464036 -6.894661 0.08870824 -2.2421217 -1.4908054 -2.9894521 -0.38287356 -2.4620142 -7.3917885 3.6155915 -5.2765126 -4.5932665 -2.7447743 -5.9412045 -1.9922853 3.2946389 2.3508325 3.846283 -3.305046 -6.443068 -0.6929095 -2.6824121 0.43833405 6.473403 3.3151948 2.5633583 -4.3736434 4.4169955 1.710697 7.165567 -1.9513258 -0.07735209 -0.9038848 0.96786934 -7.816521 -0.43583176 -0.4472096 2.130226 -2.2377534 4.472369 3.2088451 1.2315531 0.6141673 3.3404388 4.1040673 -0.68249667 2.8530679 0.807518 -0.62963 -2.9560733 -0.9230608 -4.101885 5.213686 4.9802527 -5.3375797 3.1570253 3.053577 3.10309 -1.812373 1.5592693 1.5739622 3.7956274 -6.016503 -0.13152039 -2.927139 -0.6462494 -3.0621855 -1.3569531 0.16935624 4.406626 -6.4158845 -2.5701964 -3.2718723 5.325512 4.17251 -3.300618 -1.0470643 3.2770023 2.467329 1.0123243 -1.8431724 2.0393205 -0.95770127 4.312051 -1.4348562 0.3107325 0.0014695823 -2.073203 -2.1186998 1.6402997 2.212922 2.6988466 -1.7207172 -2.087692 -0.8189224 -2.6002638 -0.72747487 1.0399021 -1.1905761 4.4179063 -3.4337065 -2.4732184 -5.176151 1.032849 0.2416137 -2.4419622 2.9143364 3.231578 2.9017153 4.22031 1.2182972 0.66725534 -3.4445763 -1.0412439 1.7980872 -3.9892778 7.758601 6.217792 -1.1486893 0.9683475 7.3069897 0.82113516 -3.8727489 6.1941624 3.3543165 -1.6059155 -2.4855728 0.58599836 9.294224 0.45594627 -0.80053395 -2.096216 1.2264308 4.916259 7.892881 -5.684169 -2.0735662 5.0304494 -4.9347806 0.676286 1.1550553 0.12172359 -3.2816 1.5747759 -0.737695 0.13406691 4.425696 3.6225483 5.509715 -2.855384 -7.5815005 0.42419988 -1.6182925 -5.147064 1.4332472 -4.9921026 7.770618 4.226729 -3.6184955 0.46018735 -2.4771876 3.6209102 1.7550409 1.2473693 0.4740142 -2.6696365 9.473134 6.2030883 -6.4793296 -9.252358 4.342324 -2.4519036 -3.74141 1.0483826 4.821083 3.061366 -3.6068442 -1.2553607 4.491783 4.2234898 7.0038586 5.21193 1.9044517 -4.0150027 -3.3343496 1.9226183 1.6652058 2.1132436 2.6783266 -2.1176643 -5.171382 -3.416665 0.94861656 3.3573642 -1.4903798 -1.7865827 3.8100927 2.1234906 4.0903635 2.7927325 0.29476652 1.0268272 0.7631809 -0.8866467 3.522203 2.5574806 -5.397731 -0.13796452 3.6245806 0.4025835 -0.50607765 3.0489655 -3.6012962 3.0556116 -9.039192 1.2938286 -2.9535732 0.37249544 -5.460002 4.118842 0.73969436 2.8128242 -6.411664 -2.7425354 1.6158696 3.0974874 4.6200686 -0.94211066 0.032459185 -0.21157272 3.0802314 1.9873313 0.64765847 -0.98840904 0.63891655 -3.7741227 1.1684643 -1.4263837 -3.1806638 1.3095486 5.7117214 1.4060273 -2.2215478 3.2492971 -1.8699166 1.859744 6.1660514 -4.7795053 1.157093 -0.86210394 1.7419759 -5.144776 -2.0568898 -1.9060025 2.6924324 1.4920157 4.6474013 2.863579 6.1828637 -2.3571303 -2.7518868 -0.028723747 4.2308006 4.619063 4.8157697 -1.0554823 -1.0568552 -0.93694 -1.4381729 -3.002431 -3.8516808 -1.4473867 -0.34342855 1.4041417 4.743753 -0.29608613 1.5458378 1.1370175 2.3276675 -1.9641384 8.752806 -1.2884854 3.0055778 -2.8400192 -1.1046585 -5.4158893 1.3327268 1.0739408 3.6910062 2.3931098	Asn-Met is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-methionine. It derives from a L-asparagine and a L-methionine.
135857564	-2.0449338 2.6908472 -3.3119354 -1.5481288 -2.3345654 -3.9387522 -2.8494356 1.657342 1.3826109 0.24904935 5.19275 -5.9690175 0.3828519 9.380301 2.606765 -1.7567791 3.753164 1.9527204 -9.08689 2.7691004 -1.0480282 -4.055074 0.0702551 -2.0847304 0.058510587 -2.2842023 -1.3419243 6.537376 -1.9930772 -3.0664828 -0.31950146 -0.56722844 2.2405457 2.932938 2.1762033 4.3413486 -0.28782195 0.8893434 0.7184665 -1.0930502 1.0954438 1.2265651 -0.7679049 -6.0212183 0.8415833 -3.1172812 4.524882 -3.1431055 1.0385875 3.0160544 4.98361 0.109987855 1.5132296 4.4319577 -1.4915144 1.0033604 -2.9523382 -4.26536 -1.2860022 -0.8163018 -2.48361 -0.46740416 -3.2991648 1.1807058 -1.8121932 0.2599891 2.266644 3.7364755 -0.5938999 4.434798 1.9543303 -1.0314339 -0.82850266 0.5650836 -1.1906548 -3.230222 -5.2577963 8.1265955 6.068431 7.443016 -1.398313 -3.8881598 1.2718158 1.287736 0.21105346 -0.036128357 0.05263838 -2.5697935 7.194335 -3.9802425 -1.6258861 -3.2895353 0.052203164 0.48732144 -0.14861141 1.7071068 2.5008674 0.3814755 -1.0884002 0.076789156 -1.5922662 -4.9518213 -6.0949306 -2.5230358 4.3454375 0.96518636 0.61347115 -3.3351758 1.0965514 0.15672264 -3.9865 -2.3466566 -3.2846398 -0.7613882 4.9691505 -0.55061483 0.51518536 -1.6056066 2.5184147 4.411845 3.3907678 -0.6602869 -4.418473 -1.8585835 5.0970407 -5.0029464 4.9291787 2.531458 -2.2420824 2.974365 3.5772257 0.37634107 -5.4623895 0.8979995 8.302837 3.079291 0.44703293 -0.93274736 2.2883868 7.7012844 -2.6912076 -1.6346154 -3.922891 3.2160785 6.4403515 -3.4554837 -2.3534136 1.279953 -4.2692 -1.1046017 5.5678267 -1.6969775 -10.88043 2.4628472 -1.2620571 0.5260775 4.579075 0.848739 -1.0718055 -5.3467207 -1.0771215 2.0874548 -2.7658303 -1.8721836 5.6736298 -2.688161 7.419982 3.8417418 -2.180305 -3.6137016 0.88307303 1.9440836 3.7687736 -2.2134085 -0.6593516 -1.5082327 4.1834006 0.6250789 -1.6447281 2.9551919 2.032236 -1.6152189 -5.0750284 -2.6206808 0.7501571 -1.4868293 -4.6249776 5.08755 0.17672715 -1.2836865 1.846828 0.8455164 1.8667107 -0.9294077 -3.9355419 -1.2671883 3.5346878 -1.8689152 -1.0637084 -0.42922884 -0.86673 -6.36595 1.1290194 3.4647222 0.8397375 2.085324 -0.6175782 -2.914285 3.5773115 0.6364579 -0.1941387 5.363413 1.6001728 1.4057015 2.1214373 0.6157251 -0.54275346 3.8117347 -0.7500658 -1.2487022 0.5153514 -5.769536 -2.1436653 -0.25235736 -4.1784678 -1.2513356 6.12389 -2.593966 1.5722579 -4.9806476 3.2646616 5.8666997 2.799981 -2.3072844 -1.6290424 -0.6102752 -0.94274235 -0.034011483 0.2913647 -2.846464 -0.8966222 -5.6878304 -5.259302 -0.40651506 1.1728349 -2.416356 3.7332914 -0.75654894 -2.0597029 -0.6648424 2.238447 2.9701238 2.750826 -0.69795114 -1.6656761 -0.040233612 2.3284097 -3.565499 1.7243965 -3.700543 -0.44717777 -5.0330024 -3.7525048 3.245314 -2.841897 0.14250767 0.99164337 1.3640443 -0.026239019 2.3012621 2.635265 -2.0741763 -0.0045857206 6.9114804 6.0413265 0.2787353 3.362065 2.4735296 1.9552588 -1.842629 -8.289163 -4.605663 -4.7484746 5.2096972 4.8745356 -3.6415582 1.1119897 0.20453331 5.94073 1.4845736 -0.35730973 0.39480937 6.0899 -1.9464953 1.4558381 -4.3254523 2.24782 -0.6211258 0.9207269 5.385403	Sideretin (oxidized form) is a member of the class of p-quinones resulting from the formal oxidation of the hydroquinone moiety of 5,7,8-trihydroxy-6-methoxy-2H-chromen-2-one. It is a member of p-quinones and an organic heterobicyclic compound. It derives from a sideretin (reduced form).
71581257	9.4816475 28.464722 5.8579493 -11.1584 4.569314 -29.649391 -9.388773 14.615726 -6.0782337 21.453276 30.032303 -19.428041 4.7429447 10.725225 8.688267 -10.729074 14.50511 6.460291 -44.45768 17.382639 -17.977655 -18.369745 -17.407604 -24.249111 -21.710592 12.519215 6.621966 29.704273 -11.402609 -19.57748 -0.21018028 -6.5596128 -1.265966 18.702251 33.923515 15.943189 4.71125 28.026745 0.7868546 9.132017 -8.948289 -9.529774 -7.7747273 -9.062385 -27.275259 3.6859639 7.516217 1.6313279 -6.314566 14.246233 29.377638 6.533644 20.063625 17.357874 20.621794 -10.813163 -0.34981033 0.9143342 -7.2472286 -17.40327 5.0752254 -21.776857 9.347549 28.840792 -2.5172331 0.23085895 8.168232 2.3584762 10.92123 -8.626333 6.5009313 4.9108458 -24.17756 10.26275 -0.88865304 7.4518275 -21.790947 18.73703 11.06139 9.277619 -11.544101 -7.922737 2.6853278 21.842009 5.034752 -3.3110664 8.984814 4.790617 26.621918 -20.615953 -1.9753424 1.1810844 17.607822 0.5945847 -9.611209 -2.117281 13.1320505 -1.7422186 6.8914824 7.092569 14.448675 9.327624 -17.641508 -3.0456202 -9.868622 3.7452343 0.36908436 0.56432813 13.129714 29.605284 -22.329 -3.3898277 -24.925875 -8.571394 12.093393 0.8550568 -12.781234 11.639746 19.654257 22.895073 32.689354 -1.7991316 -18.695671 0.41579095 23.04895 -42.616776 38.99295 29.792498 -10.9312725 33.41128 23.110004 -8.387264 -22.592718 22.230267 36.037632 -4.735796 11.863459 -0.4039055 38.195824 22.45063 -3.3775458 -5.577085 8.640367 21.224514 35.51463 -38.44032 -10.805512 36.41819 -31.715593 2.1092675 14.652995 -2.18829 -34.134632 6.0737767 -10.631392 7.8192096 18.122211 28.987665 38.977093 -16.5748 -25.350735 8.267519 -22.590275 -14.327143 19.539745 -9.113501 30.694231 23.347408 -18.756847 3.5314834 5.7155943 18.521204 12.516653 -1.64113 2.2560284 -2.6874309 36.62782 11.459165 -8.865019 -7.370249 2.0138292 0.83763087 -11.354218 -2.6244252 23.941652 3.6956704 -7.034363 -6.871767 6.9800467 5.373576 17.379972 21.856415 5.7809567 -7.0216293 -1.3342153 14.839714 10.805966 0.8713224 4.1178846 1.201176 -7.468086 -7.918547 14.602445 13.915532 7.7690883 -2.680511 3.1817267 -10.305029 14.90137 9.159878 0.0875929 8.152768 9.972511 -7.2802067 6.356483 7.8660936 -2.5424578 -1.352004 18.123108 -6.5200305 -8.165579 4.2793956 -15.352266 11.667342 -33.492764 -2.8207548 -15.836103 -0.83458084 -3.7462566 3.4222627 7.0542817 13.933694 -7.7084384 -11.835569 2.552691 2.5988407 28.556517 -7.6519322 -13.998937 -13.110964 3.0094626 -0.9798259 -0.12569255 -7.390329 10.196532 3.343153 -2.1466973 -7.7967005 -8.234203 13.892764 24.75805 10.836303 3.396622 2.2866638 2.9100575 1.3283925 15.714688 -21.889263 -16.067305 -10.062087 2.5190978 -14.970838 -9.559893 -7.216354 8.328248 -1.6396521 17.419382 -1.643582 18.077988 -9.42516 -6.5027204 4.1460495 12.360174 0.66147375 17.858532 20.69894 -4.4436827 -9.814878 9.005265 -3.3122458 -6.534498 2.895816 -11.64794 4.070375 19.131601 0.38059023 2.3427627 -12.997118 16.416986 2.927523 17.935078 -2.9736536 19.3882 -6.7478557 8.054547 -16.81401 1.0476587 9.517657 6.4489255 8.592099	(8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA(4-).
65544	4.489395 5.800079 -3.8920085 -0.7241691 -4.266644 -5.333594 -5.8921285 -1.4415652 2.6891065 7.481996 6.758385 -5.878172 -0.6615705 13.118757 2.8035357 1.2465069 10.598226 -1.3675032 -9.394629 6.5615993 -5.37464 -8.708755 -7.523408 0.25377727 -6.9729357 1.183975 -0.9184076 12.93505 0.1037369 -5.36476 0.2904706 1.8972449 -0.19673583 5.413356 9.034391 0.95667976 -1.3569669 3.5303402 -4.2848997 -0.04805796 -5.082184 2.3017857 10.483075 -2.3660197 -0.26460418 -3.2751157 2.922955 -2.7419894 -2.6301932 4.2702374 5.341944 -4.549493 4.2709537 -0.7337113 1.8328536 6.3186817 -0.22265366 4.3655577 -1.7517033 0.7358411 5.2073803 -3.9867506 -4.989191 7.096028 -3.006455 -1.7425424 2.1551907 5.9587593 1.1793163 -3.4412777 -3.3707242 1.4710449 -4.2241993 -0.96715665 5.747963 -5.6324944 -2.017125 9.514836 4.8395476 4.9281254 -2.2607057 -3.3605037 -0.2953763 6.767156 1.4905256 -5.685112 3.5442398 -3.9664586 11.683925 -6.1252294 4.069975 -1.5122417 -3.5725021 1.8510578 -3.2627 5.6552906 -1.0426141 1.0496782 -4.231918 -2.4080882 -1.0121769 -10.264903 -8.251781 -0.06204465 6.825731 3.2149787 -5.840032 -8.286607 -5.3517838 7.3245625 -9.413629 2.1542315 4.8695154 -0.8941629 7.329191 -4.4796543 -0.5458628 -2.0336347 4.898925 5.948223 2.9674945 2.2924414 -4.9891343 -4.1214643 8.362653 -9.379181 8.603445 3.5637934 -3.524042 8.536419 3.2844286 2.4874835 -8.431253 0.66290677 8.741429 4.2747707 5.916445 3.436076 6.2402964 8.746647 -5.324059 0.4814046 0.15091291 4.8518524 0.52848387 -2.1723337 -6.1272964 3.7130108 -3.1683881 -0.67624235 -2.0723038 -2.8013403 -7.3324213 1.0932448 2.5873375 -2.5516562 6.2438293 2.3105545 3.8967724 -3.7188425 -3.623619 2.918526 -7.7968335 -2.8794072 -9.025725 -2.4244514 7.0192027 1.0664742 -4.9449744 -3.5601635 -0.42656803 3.0540724 1.4630015 0.8257109 -1.5916734 -3.1103387 -0.6489534 6.291732 -1.0356632 5.3987436 -2.4118443 5.1241975 -8.168316 -1.1698109 4.1961136 -0.85950476 -3.307725 1.8516281 1.6477498 1.2087967 6.8884583 5.1072817 6.1394157 -5.1476145 1.1752058 1.7426366 7.07239 -1.2091254 0.5210475 2.069151 3.0251813 -1.922653 5.0037804 5.9535575 4.7074018 6.9155617 3.3763146 -1.9161668 1.7909224 5.2642436 0.4393096 0.7982699 -3.4066184 -4.0322495 3.0759096 1.8463141 0.9255124 -3.4415085 -2.137577 1.50305 4.6940613 -7.309455 -3.5617473 0.5937221 0.7231565 -8.001037 -0.57647556 -0.0912345 1.3974262 1.3429885 -0.014762074 0.060754597 5.92033 -2.3645415 0.86897534 3.2464535 3.3445654 0.19169885 -0.058884695 -8.11901 -5.7959 -2.9501934 -5.721182 2.5689018 -5.5688286 -2.4728103 1.4064566 5.0317593 -1.0733459 -5.1107283 2.8447165 1.5641195 -2.8450942 1.5508333 -0.9766788 6.3667607 5.50195 -3.0315177 2.4800491 1.2612019 -6.888649 1.3844368 -5.045718 1.8392884 -6.9429607 -5.199441 1.3340995 -2.4735236 3.432798 -0.40411294 -0.1684293 -0.37115684 -3.8600755 8.232568 6.7008624 -1.6519657 -1.1145307 -0.76155627 -1.7814492 -7.407813 -9.448132 -5.0744243 0.38761115 2.434595 0.6463834 -7.159321 -9.412451 -0.38270494 8.289073 3.213327 -0.46084642 -1.9643024 11.209151 2.0618513 -3.0834181 -8.488859 3.1956542 -3.2715313 0.33727446 4.9381747	6beta-hydroxyandrost-4-ene-3,17-dione is a 6beta-hydroxy steroid that is androst-4-ene-3,17-dione substituted by a beta-hydroxy group at position 6. It is a 6beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17-oxo steroid. It derives from an androst-4-ene-3,17-dione.
49852309	4.088205 13.345475 -0.048248082 0.526728 2.4150481 -18.779757 -2.0304053 6.9620085 10.00806 6.017293 6.254961 -7.6341496 -6.9418564 12.604871 1.8682722 -4.1774945 4.9151506 -1.6813136 -22.585485 10.195124 -9.896962 -13.20276 -11.611088 -3.217443 -10.291093 1.9928396 -2.2777042 9.550475 -1.5285251 -8.092358 0.02204308 -0.6686509 2.5348697 8.215391 15.927648 1.4183316 0.69608676 7.0819016 -1.710629 -3.5627823 -9.119995 5.7771506 -0.41507274 -3.747843 -7.774549 -0.2625718 4.5790787 0.52579546 -1.2057896 7.003093 13.170193 -3.7465467 8.125376 3.1681652 10.641532 -1.4685996 -3.1041806 -1.2270826 -8.380151 -3.6285322 4.7349606 -5.2656393 2.5503764 6.368332 -4.24903 -0.5399453 4.2861924 5.1848454 3.2355897 -4.489699 1.8461888 5.018683 -11.749162 4.2646723 0.63315105 -1.8569493 -14.438827 11.132853 2.7929058 4.839003 -5.6987114 -9.6224 -1.1347997 1.825977 0.19376753 -2.0092237 10.150368 4.2038693 9.200937 -7.1758413 -2.312828 -2.703523 2.0131135 0.6392718 -7.160839 0.10987181 9.169089 -0.6884158 3.0359175 -2.4259992 5.462642 1.0451113 -12.154416 -1.4334489 5.7062597 0.35254496 2.2081623 -3.4424274 2.2201807 9.88709 -10.766033 -2.7057421 -1.7337185 -1.6625968 16.286438 -2.777951 -1.7681298 -1.1766973 11.775934 6.025749 11.812226 -1.548565 -16.973116 -2.249594 8.5915365 -16.471182 18.505709 10.4887295 -5.3194366 12.350407 3.9433715 3.6569679 -13.364505 11.701916 21.539566 3.188028 10.39732 1.423589 12.086703 13.6920185 -0.08984241 -3.4639816 0.30187747 6.2684493 19.548153 -5.2769346 -3.8114893 18.846996 -12.598482 1.5600224 11.741515 2.1788719 -16.836657 -1.631979 -1.7636591 5.399746 15.234618 10.818328 12.709024 -8.250978 -10.180954 0.8435959 -14.866483 -3.7851114 4.241745 -8.346039 24.320843 6.7546563 -11.162569 -2.2617776 7.5283213 7.9100566 8.674789 -4.8787746 -1.2088715 -3.0007083 13.237925 5.961172 5.1193748 3.513713 -5.132699 1.8745612 -8.2443 -3.5192704 4.540248 -3.6233733 1.1965104 -4.4760537 2.721891 -3.8182151 8.949082 5.968286 3.6674292 1.5575343 -4.748099 5.6197963 2.9586241 -2.9687736 -4.10086 0.7588165 -4.2772775 -7.411909 6.3663416 12.582821 8.085237 5.185057 0.041458376 -3.612878 6.159494 8.478306 2.4520574 0.083574705 -4.301652 3.1212482 -4.283206 6.7893157 1.3735749 3.6561391 4.53172 -4.311631 -2.9158757 -11.254744 -3.505198 4.391301 -6.2022424 -9.748952 -6.3539433 -3.826308 2.2795813 -3.5287561 1.8788493 6.4053583 2.8355913 1.1539376 -3.2767353 -0.56789684 11.902391 -2.504414 -5.2149153 -6.3968024 1.1122429 -5.402899 -5.0679793 -2.3804092 7.626159 -0.7639489 2.706956 -3.354175 0.08416721 -3.5352416 6.4959345 5.1975517 0.52198213 3.1375632 3.4979901 10.169053 0.80717224 -13.469764 -4.901359 0.18683802 -4.3194985 -2.3335795 -1.2408203 0.5985278 2.6136596 -5.126597 2.7733004 1.9255443 4.6588054 0.24937505 0.91680473 4.017142 5.656637 -3.4316795 15.50598 8.541527 3.5117624 -9.979501 1.5279576 4.302721 2.7626336 -8.777851 -4.6358905 1.6058341 7.000842 -10.043157 -2.912917 -7.992302 6.774592 -0.22039598 2.6221054 -4.197572 15.090575 -4.948109 3.3218172 -11.199839 -4.26174 0.039175227 2.1519046 6.6882687	CDP-4-dehydro-3,6-dideoxy-D-glucose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of CDP-4-dehydro-3,6-dideoxy-D-glucose; major species at pH 7.3. It is a conjugate base of a CDP-4-dehydro-3,6-dideoxy-D-glucose.
1794426	2.7790585 5.8611407 1.1465966 -5.156475 -3.8650777 -11.548746 -2.2870474 1.3259379 1.8502007 4.5294104 8.942786 -5.5597987 0.74157125 6.2763295 4.3394904 0.8515398 6.852659 -1.4136057 -12.580029 7.65996 -3.741153 -10.723734 -3.6108334 -5.4723315 -3.403211 0.015029132 4.39576 9.719793 -1.7196822 -4.2427745 -0.37342015 -3.640245 1.5003657 5.448776 7.9002533 2.0039234 0.7551933 5.7404246 0.4283008 1.4517134 -6.0418615 4.398811 3.5399437 -3.4766111 0.288617 0.7260918 3.2897978 -0.6969459 -2.7264156 6.6529217 8.118737 -1.7014507 1.5694945 2.1809962 2.4001055 3.1642303 -5.2835803 4.213462 -1.736122 -0.38075924 2.115355 -2.1633363 -1.9617052 6.631833 -4.158684 -0.67295074 2.612254 1.684291 0.7666679 -2.9737797 2.7778978 0.9373006 -6.4402256 0.790083 -1.3801944 -4.1333137 -9.427266 9.267139 5.6324525 7.1611094 -3.007858 -6.5328436 -1.5537156 2.3107994 2.1277285 -4.211476 -1.4872768 -1.6058806 7.256746 -2.6572301 0.6607855 -3.24212 -0.9083848 2.7553864 -1.1162148 1.2859067 4.574224 -1.1667845 -7.2897754 -2.5239305 4.682111 -5.364531 -8.536987 -2.1973286 4.454938 2.6130197 -2.8204043 -5.728252 0.9672021 2.2322087 -4.422956 -0.17952293 -0.13575761 -1.0511461 10.589228 -4.3140607 0.19792283 2.580834 4.506052 5.7148557 4.212262 -0.9989806 -5.472735 -3.5893967 6.935604 -9.650918 5.9209576 7.2846184 -5.8909893 4.002782 0.6776511 1.2997687 -12.44537 2.8374412 11.802597 4.788139 1.3015082 -4.7391415 9.024212 8.379033 -1.5388896 0.3692632 -0.7853119 3.1594696 10.539192 -9.549923 -5.2478795 5.555542 -3.4486542 1.2723067 3.777213 1.0667391 -10.42364 1.6690361 0.6503277 4.1442423 7.5927286 4.0139546 5.142801 -5.841584 -8.600953 0.35271022 -1.8521086 -1.463609 3.0929031 -3.7369394 14.402052 6.273907 -7.705109 -3.5872822 1.4045454 6.158405 5.531387 -0.022724643 -0.16507857 0.74376404 6.8415866 4.88828 -2.5874841 2.162948 1.1498549 -2.5019758 -11.108406 -0.3288308 1.9539884 -2.6292782 -5.0070143 -0.65357697 -0.5027296 0.50929505 7.2063785 3.83341 3.4262633 -0.20115599 -2.0689957 4.460052 8.50417 -0.7415613 1.0189712 0.84912825 0.2775786 -2.839943 3.9327018 6.1039677 1.8255976 -0.8263152 2.9002666 -1.9265307 6.0384455 4.668861 1.0505372 2.0301929 -1.8875271 -2.8339815 3.7509904 0.9546437 -1.970473 -1.639427 1.5966834 -1.4814701 1.8440955 -1.886118 -6.366975 3.4687824 -6.0674243 -2.7633414 -0.558655 2.852845 1.4656662 -0.11757261 4.9366274 6.6976604 1.3607914 -1.1610494 -2.9676409 -0.14601348 1.0634391 -0.93891543 -4.99314 -6.22523 -0.0658333 -2.3828392 -3.3375614 0.664551 2.6831887 -1.6237737 -2.0323174 0.6376794 -3.2974153 -0.114979 4.0936007 4.5155997 -1.9947796 2.8321884 -0.6080999 2.2340846 2.3530073 -6.483206 0.6509725 -1.8620135 -2.9503908 -5.546016 -3.8093681 -0.2331965 -4.666427 -0.19151454 4.0097795 1.2503344 4.434114 -0.20432904 2.0771613 -0.7978382 0.13507184 8.176943 5.961205 1.2477256 2.1057734 1.9182531 1.1239219 -0.16359839 -6.9867673 -3.4100416 -3.287655 3.060656 3.5380573 -6.0721884 0.6286497 -2.431748 5.3103886 2.7078 3.5955927 -3.725783 9.688146 0.17196584 -0.51127774 -9.006382 1.9055544 -3.4617488 5.906004 4.86896	Chlorogenate is a monocarboxylic acid anion that is the conjugate base of chlorogenic acid; major species at pH 7.3. It has a role as a plant metabolite. It derives from a (-)-quinate. It is a conjugate base of a chlorogenic acid.
4357	1.4562997 2.8352125 -1.280452 -5.2787232 0.055468623 -2.5656288 -3.5950427 2.9649813 -5.111379 2.043449 4.098132 -3.1098297 0.4859418 1.8937773 0.4684325 -0.7608509 4.1614256 -0.09470592 -3.4979143 4.497007 -5.28152 -2.410033 -4.354867 -3.9421718 0.07866289 0.41520193 2.083993 5.849638 -0.6264326 -2.9093237 1.8416414 0.18208435 1.1605818 3.3610268 2.6897445 1.5521424 1.4873779 1.4825393 0.80977297 1.0269595 -4.845582 1.4635557 4.2032638 -0.59803456 -0.11235227 -0.58541495 5.4112473 -2.9704475 -4.5083284 3.5354369 6.3350606 1.7935255 1.5545517 1.9263798 -0.21395311 1.7315238 0.9694203 2.4479544 -3.5341988 -0.4546886 4.198478 -1.4340353 0.050749175 1.2936054 -1.758482 4.299989 0.93869454 0.60259414 -0.3072503 0.4899218 -0.115235515 1.3857092 -3.2902195 -0.6737981 -2.166735 -1.7702167 -2.0279112 4.506452 4.5567503 4.472242 -4.53632 -3.3125613 -1.995402 3.1821983 3.1406903 -4.1304626 0.9665284 -1.6043473 8.368222 -1.7811205 -0.8331598 -3.6794026 -3.0431514 4.9070945 -0.612974 4.155587 -0.013014723 -1.6302543 -5.5269504 1.6249841 1.0082468 -4.3269954 -6.240785 -1.5480043 2.8761084 -0.17502622 -3.867819 -3.25937 -1.634528 4.496644 -4.5719275 -1.4591106 0.08312249 0.9566639 4.4433823 -4.730517 2.7222369 2.307714 2.0217178 5.555303 -0.16957071 -1.4606715 -2.8063004 -1.1561563 6.481438 -4.0989957 5.672304 3.5927896 -0.8413763 3.0770345 4.554282 2.9687498 -9.350114 5.933734 6.200335 1.3806914 -0.42447525 -3.5089087 3.785719 3.8367658 0.09435563 -1.5074133 0.78572404 3.3553588 4.6782174 -5.1848917 -3.1888692 6.001526 -3.4555635 1.1342719 2.1820707 -1.8307812 -4.3894415 2.2027838 0.10538189 -3.392966 3.6347628 -0.09228905 1.1226262 -4.255907 -3.0064952 -1.9860274 -7.1484094 -2.5575478 0.47378677 -5.224678 8.440271 3.7421048 -2.1402586 -3.4501367 -2.755328 -1.3411 5.005555 -1.5415083 0.8933662 -2.033118 1.2766651 2.008266 -5.8657784 0.49090475 5.410741 0.23101225 -2.8625336 2.87894 2.854723 0.4538415 -1.2234043 0.9416592 -2.1958938 1.2643079 6.2854753 -0.38458622 2.81515 -2.5558867 -4.049368 -1.0451043 1.6906765 -0.44604748 0.5568657 0.6153118 1.9726512 -6.4951797 2.006575 3.713045 0.15843195 2.439383 1.4234858 0.89277864 1.9342078 4.96969 -0.11562789 3.0127063 0.33944297 3.2246933 4.887339 1.4867882 -3.5156312 -1.9790177 -1.7486491 1.03285 4.710869 -3.014735 -6.2535224 -2.3552647 -1.9610552 -0.27583277 2.6998003 -1.7099385 -0.36450648 1.606536 -3.9493861 2.566045 1.104656 -1.5524771 -0.54902166 2.6389363 -1.8700157 1.0270885 1.052958 -1.962603 -0.485945 -3.398618 -3.6009762 -0.6694313 -2.0052168 -0.49407306 3.8264399 0.3533697 -4.5814896 1.2848928 2.6315787 4.699033 5.325568 1.1485606 -5.4304376 2.2590532 4.2435827 -3.928644 2.024869 -4.394192 -3.8403275 -0.17127293 -1.7708198 1.882582 -4.7956567 -1.2781466 -0.15327027 1.6050322 4.8265386 3.1387484 1.5618725 -0.52247465 0.6559592 4.3913155 7.3564143 -5.588698 -1.993515 0.34796602 -0.33565992 -0.9526883 -6.857574 -5.2121778 -3.0211523 3.7566473 2.2244084 -3.5380023 0.40927428 -2.3011115 3.3865728 -0.35430658 3.4821854 -1.9488238 4.931577 -1.00237 0.323331 -5.909996 0.87417465 0.16494289 0.43972388 4.356132	N-cyclohexyl-N'-(4-iodophenyl)urea is a member of the class of phenylureas that is urea in which a hydrogen attached to one nitrogen is replaced by a cyclohexyl group and a hydrogen attached to the other nitrogen is replaced by a p-iodophenyl group. It is an organoiodine compound and a member of phenylureas.
25203042	-0.20434031 2.690161 2.7290769 -5.286245 -0.9606705 -5.916665 -3.0427206 4.1618485 -1.4710097 2.2155993 4.6525764 -6.068584 1.8545706 2.9172888 -0.49402618 -2.9609318 -4.4695807 1.4913651 -5.445866 2.24872 -8.840067 -4.829158 -6.8815007 -6.352489 -3.1072488 4.144572 1.260396 3.6707063 -2.3216026 -4.672068 -0.4166883 -5.762757 1.0237575 2.5950837 3.887912 1.6027977 1.2702721 4.0976176 0.50829613 5.3457713 -3.1818976 -6.0018196 -1.0945016 -0.81611204 -3.6617205 0.5959518 2.6813362 0.33031917 -2.6666598 3.3128064 6.628066 -1.0188094 3.1044343 3.429286 4.0065136 -2.0294077 3.1544063 -1.6184988 -3.9481242 -0.0609055 -2.1049778 -2.347887 2.2467291 3.573289 -1.6410769 3.2388034 0.56063575 -1.1924522 2.0237274 0.18688092 0.46883982 3.7393093 -4.6804523 -2.6632395 -4.796595 0.77962714 -3.5666533 -0.3596342 0.55263287 6.0157456 -2.7803671 -2.6183062 1.310987 2.2872887 0.36219043 -2.6494093 3.678713 3.8001194 1.0392057 3.193952 -2.4830813 0.4055264 -0.6990248 -1.0496589 -3.118618 2.9748094 0.10393785 0.48860252 -3.4666133 -0.44704598 2.749224 0.32078853 -4.4838767 -3.8710837 -0.8735452 -2.2321768 1.7189268 -1.903839 -0.34189793 2.7657168 -1.1203622 -4.61821 -3.8100607 0.59341305 5.5893793 -1.3775725 4.718593 -0.062820196 5.34515 3.4080315 5.837759 -1.0607021 -6.4898715 -0.72912514 2.1279933 -5.3027725 7.6624885 6.2106414 1.7972682 -0.021885172 7.3354955 -0.2712156 -5.942448 2.4844878 5.4239273 1.8750846 1.1365818 -2.477287 9.619001 0.420491 -1.7242231 -0.7945586 3.1378639 7.0841594 5.6385756 -6.761761 2.2143104 3.0854368 -4.622185 2.5035515 0.79249156 1.9212543 -10.798126 -2.0915785 0.90754855 -0.9043855 7.049395 2.6545503 3.0121346 -1.1416506 -3.9561775 4.0036893 -1.9572487 -7.262192 2.1851547 -8.031136 4.9344964 2.4043913 -2.9484339 2.523013 -1.623145 2.5449736 1.4591703 -2.2457864 1.0361799 -3.6714563 5.465494 2.8773823 -2.4209964 -9.046293 6.303323 -0.35958228 -2.3616939 -0.80363524 5.225703 -3.3804498 -4.865359 3.1194255 2.9936197 3.3043208 9.016587 8.673666 -1.8602957 -2.8491426 -5.8702035 0.6495037 -1.1400731 0.047060553 1.3405596 -2.280674 -2.8459294 -2.4248068 3.7940195 4.021909 -1.8301437 0.34390506 2.1983743 1.2243453 5.163877 4.690119 -0.2832361 1.5506945 0.94310963 1.4537724 2.7377644 1.8164939 -3.9244587 1.7982948 1.7634457 0.017256599 1.6406454 -3.0627527 -4.193851 0.5311458 -8.830123 -1.8774967 0.8870964 -2.7407997 -2.8921318 1.2876189 -2.858025 4.6741285 -2.6315165 -3.2544982 5.3799157 -0.9066516 4.5643983 -0.36243927 2.3747787 3.6569242 4.3431935 -1.4299074 -2.1455777 -2.5467136 3.936089 -3.4152274 -0.38742667 2.6559193 -3.7847507 1.8271551 4.6184683 3.9360101 1.8631521 4.898855 -3.3210294 0.39066845 4.1502852 -8.296727 2.1068645 -1.2752216 1.5263501 -2.4449759 -0.7608186 -0.6367975 -0.8667715 2.9972396 1.1215646 0.4177434 6.230869 -0.068834074 -0.9017071 0.7826091 2.8920758 5.8883224 8.244535 -4.486618 4.1514783 0.7633697 -4.544506 -2.9533434 -2.5049586 -3.438438 -6.0381727 0.79652953 7.6167154 -2.4157424 -0.30073926 0.011670217 3.3743794 -1.8187517 8.9852085 2.850335 3.6842513 -6.5734005 -1.8325888 -4.236471 -2.3037817 0.71014994 4.828396 1.3142931	2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine dizwitterion is conjugate base of 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine where both carboxy groups are anionic and both the primary and secondary amino groups are protonated; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.
9794588	-0.06647664 5.884401 -2.7234228 -1.5827208 0.6573974 -2.5379841 -8.38241 1.4756935 -4.174661 3.1356156 3.2194965 -2.8483398 2.4693017 5.9214635 1.7964908 -3.441974 3.0119607 1.7498093 -8.023858 3.0355659 -0.38441008 1.0309745 -0.24423635 -4.036107 -0.80647117 -0.7654853 -2.1309326 4.8175645 -1.7038677 -5.5035305 -0.85519606 0.4736114 1.4461566 3.2499368 0.95770377 2.3516705 2.694213 2.5887516 0.39772144 -2.2616673 -1.5744394 2.1600409 2.35015 -3.1666825 -3.5666754 -2.5797327 6.1197906 -3.2678852 -1.2863734 0.19757491 6.0630465 0.2900436 2.21647 2.7097917 -3.4682155 -1.0979764 -1.3616198 -4.5982575 -4.420374 -0.33763167 -0.31512567 -0.8006098 0.04329221 3.0849693 -0.68033016 1.8087237 -2.0514991 -0.076291874 -2.2057827 2.70046 0.1839248 3.363188 -2.9167912 0.008186892 -2.7845564 0.5644447 -2.0471687 3.3822494 4.2319794 5.844487 2.7095687 -1.6851611 1.8674095 3.120341 -4.6172814 -1.4833505 2.4116695 -2.6654174 4.960956 -1.2024393 -1.9766846 -7.094927 -0.57029784 0.8357507 1.2837354 1.7843343 -0.73393214 -0.15033588 -4.773861 1.5194092 -2.2919981 -2.7467427 -2.4417427 -1.2926961 1.2754164 1.606438 1.4977075 -3.280903 0.8388665 1.2561567 -1.3206519 -3.0148306 -4.068584 -4.521437 5.089401 -2.5996056 3.6773806 2.3115158 -0.17301884 4.2391734 1.180602 -2.3084753 -2.6762118 -0.864482 7.0630326 -4.1359 3.9639294 2.8228302 1.6927061 1.7737885 3.6195576 -0.89342165 -5.220302 -0.1072692 4.1752954 1.6264333 -2.6952243 -4.417609 -0.4312598 3.6687589 -1.8081899 0.15197489 0.94764316 2.3203766 6.6522436 -4.112697 -2.9121022 1.4973007 -5.951732 1.3373821 6.7303534 -5.712249 -8.255923 2.2680926 -0.6488437 -0.44891664 -0.03519985 0.653598 -0.43920344 -5.2674975 1.0796791 -1.0756242 -3.4570067 -0.96466136 3.1917899 -1.5319952 6.663423 3.3888328 0.013258398 -3.41779 -1.7396207 -2.594643 5.555935 -2.0369267 3.830633 -3.9863987 3.6786282 -1.6915884 -5.597494 -0.7342806 5.9885736 0.08118804 -1.6943778 -1.4693074 3.0794895 1.3905592 -6.3737655 2.6694567 -1.5901406 -0.31580752 7.2486725 -2.455222 -2.8257122 -3.1114163 -3.6328008 -2.808486 0.95311695 -0.4598736 1.0450118 -1.5275781 2.6038542 -7.1112986 1.0000099 1.0712702 1.0800872 0.97555226 0.3114654 -2.4049056 6.5746956 1.5212967 -0.77070683 8.538151 2.4008882 2.6918893 4.9099073 2.1667151 -1.7468326 4.5890336 0.3848326 -2.4389262 2.4247308 -8.6891165 -4.1163335 -4.0663886 -5.844323 1.7385465 5.738578 -3.454198 1.8930247 -1.5883303 0.3405892 8.139763 1.6429642 -2.150289 -1.9010588 0.5656403 -3.0608208 0.6851801 1.9510878 -1.3348463 1.1458932 -5.2577806 -2.1251056 -0.21349727 -2.3093743 -2.2427037 3.2120264 -0.6184138 -3.8492856 2.813305 -0.065751806 4.6662216 5.319792 -0.9842314 -2.7470756 0.24357894 3.4418845 -3.1136465 0.5020669 -6.079887 -1.9850614 -0.6875806 -6.0200076 1.7453195 -4.197947 -1.5988512 -1.8409172 1.0385834 -0.1352177 3.2220054 1.3770598 -0.80676734 1.716825 7.5061665 8.201585 -4.8223677 3.3073895 6.3112345 0.11925499 -1.1310291 -5.412635 -7.0927515 -4.240337 5.220711 1.6504008 -0.45264402 3.5171318 -1.299348 2.2759576 -0.97740316 1.0063834 2.7888205 5.507025 -2.0011432 1.4563429 -3.548012 0.7968042 2.5928957 -0.041766815 3.1736648	2-methyl-6-(phenylethynyl)pyridine hydrochloride is a hydrochloride salt obtained by reaction of 2-methyl-6-(phenylethynyl)pyridine with one equivalent of hydrochloric acid. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. It has a role as a metabotropic glutamate receptor antagonist and an anxiolytic drug. It contains a 2-methyl-6-(phenylethynyl)pyridinium(1+).
3058754	-3.712366 6.3153863 -5.906503 -1.6899016 3.4553332 -9.442286 -13.5885515 1.742522 -4.3150764 2.2277548 8.573952 -10.565681 -1.6802015 13.932755 2.546705 -2.5117695 3.1323986 0.022582293 -13.775897 8.6306505 -9.577877 0.3494125 1.5507883 -6.932663 -1.9814795 -1.0329621 -0.65027344 6.8742657 -2.6672783 -2.1511931 -0.6480582 1.0830584 4.4945154 8.92187 -2.425291 5.271939 6.2819004 1.6694604 -0.38981178 -3.4083738 -2.490086 2.615624 1.0050402 -3.9829924 -3.993156 -5.4249263 10.972463 -8.817223 0.4835114 2.6560354 6.8120627 3.7087498 4.4632387 3.2205849 -4.40569 2.6882472 -4.012485 -6.6855807 -6.677415 -4.150927 0.42329335 -0.6800162 -1.1068733 0.74671555 -2.1855168 0.5088961 1.6661164 1.3628936 -0.076838195 6.7922225 2.046279 1.2070234 -0.3352229 0.47752285 -4.881441 -2.9942687 -3.5519922 9.364531 13.488378 9.431676 5.0998917 -5.3143454 0.6920231 0.86531085 -0.029291213 -3.9474206 -0.21889901 1.1473105 14.090813 -3.9936216 -6.8090696 -12.547153 -0.41229033 -1.0819374 1.0762814 3.8570015 4.299143 -3.0649478 -7.33653 5.4225535 -0.9213493 -5.6242394 -6.633126 -1.4687008 3.1254582 3.4018478 0.33874345 -1.6970022 0.26364145 4.9611793 -6.460721 -2.137721 -2.3276486 -5.221968 7.3988585 -4.756152 2.1507342 3.6363266 0.45388585 7.3530474 5.033571 -5.039806 -8.248404 -2.2196982 7.000785 -4.8179207 10.1261215 6.8183746 -1.3431141 3.1289673 7.6470304 -0.4399102 -11.391191 3.8348546 11.704458 4.583634 -0.0012874156 -5.5506954 1.6080549 5.080187 -2.9811437 -0.24505273 1.2651123 4.4211383 12.474339 -9.813165 -5.6329427 5.289741 -7.5155716 1.3168122 10.250344 -8.435405 -8.935583 3.1880732 -4.513571 -0.3316309 6.507179 2.7014012 -0.8335889 -6.8939624 0.3578395 -2.9140148 -6.521814 -0.37756887 6.527626 -7.599935 13.488268 1.9462483 -2.94431 -3.6553133 -0.2854491 -3.3899953 12.549553 -2.2557611 7.0180936 -4.5824733 7.523687 0.56035745 -5.216913 1.9762249 9.920664 2.9136124 -4.398471 -4.538579 8.2560835 1.3901273 -8.745483 4.936017 2.7592037 2.5952933 12.238592 -2.5004303 -0.07329917 -4.637072 -4.4514384 -4.526945 2.7340646 -3.1130834 -1.3714228 0.4263549 4.669391 -9.63178 1.6225419 2.1184 0.7647493 4.5048995 -2.4240727 -2.7013721 9.988157 5.295531 -4.046543 10.110563 3.7510655 7.0219665 8.642831 5.065357 -2.6126485 6.348475 -7.193266 -3.1923225 4.640765 -15.141377 -10.352735 -4.917801 -8.419153 -2.1695719 8.080383 -4.766009 4.591852 -2.5504572 3.9622846 16.555405 2.7107112 -4.1392 -1.2297677 3.4543195 -3.04596 4.628988 1.6599874 -0.37088525 1.134824 -7.996295 -6.1208496 4.5197 -1.9017855 -2.9849315 8.487811 1.3550876 -7.79347 0.9017676 1.573931 9.435467 11.294538 0.33983114 -10.573397 0.10900733 3.1889098 -5.387304 3.5228834 -8.353607 -1.1290152 -2.7674625 -5.04952 6.99464 -8.626399 -3.3082418 -2.7373877 1.9348285 -0.35682005 5.7297735 5.1812973 -2.9428945 1.0168546 9.359225 17.506157 -7.7157965 3.9100525 4.9341135 0.34224048 -1.7665426 -10.739483 -6.649462 -7.400294 11.067424 6.756961 -3.864722 4.3109064 -2.5731368 3.8088584 -0.9422351 4.5621877 -0.08778919 10.565402 -6.3124847 2.844902 -7.8703423 0.06095934 6.0049505 2.7955248 5.7367105	Deracoxib is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 4-sulfamoylphenyl, difluoromethyl and 3-fluoro-4-methoxyphenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazoles, an organofluorine compound and a sulfonamide.
1150	-1.835674 2.9495192 -0.98262435 0.12381896 2.9671044 -4.025238 -4.166465 2.3394299 -2.408155 1.0296235 0.73835135 -2.2387662 0.9620052 3.8863766 1.6968877 -0.4962068 1.664459 1.837823 -5.2287946 2.651641 -2.7130692 -1.1044116 -0.59296286 -3.7893724 0.3068122 -0.2270016 -1.0923306 3.6930776 -1.867758 -1.878609 -1.7993432 -0.7866624 1.9502951 0.56022835 0.4539677 1.9643257 0.69235855 2.4942298 -1.1325458 0.97914714 -0.46200138 -0.01084622 0.9569607 -1.4380265 -2.3175268 -1.3361472 3.255078 0.09850186 -0.14307734 1.8515831 1.6258183 0.585659 2.00008 1.3705325 -2.1700845 -2.6077094 -0.5856117 -3.895314 -2.8642092 -1.5949123 -2.4147758 0.9644717 1.3365746 0.880275 -0.9187634 1.925096 -2.4757469 0.40397087 -0.6136108 1.0602167 -0.44977745 2.7949517 -1.511236 -0.23689614 -0.950588 -0.3131164 -2.306767 2.9715843 2.961263 5.5807214 1.1372757 -0.31394485 0.7390658 1.4857025 -2.1428235 0.0044200867 2.7418332 -1.2443589 3.579287 -0.5276131 -1.0058967 -0.721724 -1.044086 0.34531716 -0.40466642 0.26749855 -1.4680891 0.026575439 -4.020996 0.375596 -1.9545443 -0.322693 -2.8652313 -1.8639553 2.7715874 -0.36646354 3.017871 -3.405142 0.84815884 1.2908087 -0.16653802 -3.852381 -3.4336271 -0.9891995 4.322385 -3.8802066 4.15536 0.6079539 0.9429934 4.458848 1.5244225 -0.22650816 -4.699184 0.37574643 4.086033 -4.252091 2.347972 2.8584135 1.5399152 2.4366567 5.7161193 -1.0731143 -3.8046787 1.9699388 4.7247925 1.6266181 -1.8021846 -3.9370966 1.9876862 5.088045 -2.7623649 0.25120822 0.6733326 3.2358165 6.0072665 -3.7184832 -1.2466695 1.7815075 -5.937039 2.7664883 5.424221 -0.9377961 -7.1524577 0.580613 -1.7721989 0.28316826 3.852085 0.08502352 1.9595342 -4.9192166 -0.68396306 0.84365547 -2.3325968 -3.7607784 3.134418 -2.7953906 4.2710195 1.8177141 -0.6123961 -1.1923338 -1.5557343 -0.36888796 3.3170223 -1.5469241 2.4164906 -2.7214487 2.2682378 0.08254888 -3.7266924 -2.621028 6.425729 -0.9431686 -1.8158165 -1.9698198 4.8036013 -0.26712692 -3.5198102 1.716006 -0.7850152 0.06671645 6.584435 0.03215925 -1.0076746 -1.618889 -4.0673423 0.6671482 1.6901746 0.46739915 -0.7162575 -1.5405495 0.23758331 -7.181718 2.4721193 0.41789132 -0.25129235 0.82475173 0.40083563 -0.4381345 3.5232334 2.0732222 -1.3227026 5.2241287 1.0357616 -0.7868115 3.357877 0.43661857 -2.4219232 1.0399929 -1.2686353 -2.4020483 0.8790102 -3.6913788 -2.4458435 -1.2816478 -5.919847 -0.25081876 1.4210013 -2.2197924 1.3814898 -2.0724247 -0.051827095 3.5569448 0.9189881 -0.6865847 -1.363078 0.3569365 0.917711 0.16453278 1.5966549 0.3602551 1.112873 -3.0472136 -1.8525221 0.07832299 0.78072166 -2.162837 1.7403493 0.66374993 -1.3319212 2.8411283 1.8256882 2.9562926 0.95272756 -0.4028312 -3.3151453 -0.28041565 2.525199 -5.8298416 0.9470959 -3.3684185 -0.055374667 -1.5949913 -3.844064 1.2456018 -2.5716298 -0.8317848 0.59472734 0.57009053 0.83907425 1.7451465 0.46227565 0.13142799 0.93233323 4.712808 6.015898 -1.5544224 2.4943101 1.5848031 -0.7003523 -1.4045396 -2.3416035 -5.9514 -3.8761978 2.5583405 2.720502 -3.6340292 2.9975505 0.121917434 3.0210338 -1.5169533 2.1155102 1.3020926 4.095829 -1.7502462 1.5483007 -1.5414882 0.6081114 0.50280815 0.5785496 2.8618586	Tryptamine is an aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an aminoalkylindole, an indole alkaloid, an aralkylamino compound and a member of tryptamines. It is a conjugate base of a tryptaminium.
11954189	-0.05313851 1.2682323 -0.22657952 -3.7372115 0.18942682 -3.1225538 -2.6939735 1.7704165 -1.0903254 0.78853446 7.8659215 -9.079256 1.3214437 9.3194475 3.410465 -1.1562914 3.9639726 1.6082816 -11.185726 2.7661386 -2.6283116 -5.2620044 2.0681963 -8.6178665 -1.4776169 2.2576504 -0.07026014 10.239308 -4.133926 -2.3055997 2.0204086 -2.5906312 2.5000186 5.9101133 4.1553726 5.9785557 -3.0172107 7.2358484 -0.22947225 1.3014463 -0.14891708 -3.2479148 -2.129258 -7.217033 -1.3054873 -3.006774 3.1087027 -3.180394 4.207233 6.63246 4.7542396 -0.1776348 4.514102 6.3410907 1.6841569 -0.75152767 -1.9999782 -3.048901 -2.3203707 -3.36684 -3.0135355 -7.360563 -1.6394981 9.4252 3.8074627 -3.1024728 0.042089902 1.2602279 1.3026433 2.1136014 1.5830003 -3.7830215 -3.3294394 2.7215972 -1.8719304 -2.5793834 -4.221916 9.315366 5.651808 5.191131 -4.093856 -3.8834403 -0.5571864 3.2283535 1.7279727 -0.5440822 -0.66362566 -1.7242527 11.509251 -3.8453255 -1.3087963 2.0811465 4.4475245 -1.4180758 2.317798 2.5062838 2.5537531 1.4568642 2.611095 3.2609546 4.126232 -4.31478 -6.7169075 -2.0862575 -2.9299605 5.3512707 1.6030736 -2.9300933 3.0088885 2.7259004 -4.057488 2.456489 -6.8677034 -1.7439404 3.2617407 -2.7691624 0.43672806 0.22875586 3.5987756 6.9796963 8.510767 2.9902785 -4.9994116 -1.5043089 5.762447 -11.20013 6.9099593 3.9857101 -3.4615245 4.7790265 7.148726 -2.451909 -7.7656817 3.2333095 9.119964 1.5315392 2.0676417 1.9745028 9.399469 4.7169914 -7.0991235 -0.82275105 -3.9457164 3.7434092 8.808609 -11.171452 -3.8424966 4.8619413 -6.667708 2.0679162 4.4995294 -0.7465577 -12.180871 3.6713562 -5.1893764 3.8763516 6.5043974 5.859176 7.6083922 -4.6208797 -8.3385105 2.63151 -3.2599208 -5.6726136 9.022727 -1.7211608 7.8581924 10.075582 -3.358731 1.6628261 3.3760526 6.2883954 1.914114 0.08847343 -1.1838548 -1.2068788 8.425169 4.3705325 -7.9760566 -5.221479 2.8175037 0.22630727 -5.771538 -2.263276 6.060141 -1.3585336 -4.5088296 2.853406 3.362756 5.7419953 1.9340298 6.3803444 -0.6540962 -0.7283571 -2.1531353 0.55575466 0.20475328 -0.77080315 2.9456882 -0.20724231 -1.8628936 -3.0696218 3.5833316 3.3860753 -0.6824205 -4.563531 -0.6898603 -0.1358186 2.3072906 1.5529568 -4.6662226 2.4216256 2.7704067 -5.2545304 1.3506465 -0.89232206 -2.8341951 2.690074 4.238914 -2.8910196 -0.28758904 -1.4886094 -4.8549833 3.5806792 -12.177182 -0.96821386 2.849547 -2.1473467 -1.7713386 -0.27065352 3.0923822 5.4087577 -2.8568094 -3.8710375 -0.18875152 1.2206943 3.8910325 -0.6156119 -1.5158517 -0.17608368 -0.3639044 -3.3642542 0.4134071 -2.2641468 3.106173 1.8511068 4.12599 -1.1844057 -1.5150245 3.494627 0.48522487 1.3130447 2.3661356 0.5329881 -1.0530368 -3.1698976 3.1176357 -7.196069 -2.1658902 -4.230377 0.15959667 -5.842318 -3.0235677 0.5734968 0.032987572 1.514189 -0.13042831 -2.4027383 3.5658526 1.7933309 0.35295463 -4.0225787 2.4324524 6.0267224 4.0744267 2.6130407 1.5171217 1.5776045 5.99641 -3.251236 -8.726808 -4.050374 -7.898778 2.3401928 8.179541 -1.472328 4.244264 0.19688538 5.757136 1.871781 4.683864 2.263073 7.3919544 -1.9464523 2.1370637 -6.2907324 2.3029606 -0.7291076 2.610677 5.0659633	6-decylubiquinol is a member of the class of hydroquinones that is 2,3-dimethoxyhydroquinone in which the hydrogens at positions 5 and 6 have been replaced by a methyl group and a decyl group. It is a member of hydroquinones and a member of methoxybenzenes.
5275508	-0.2379915 1.3579298 -1.4324648 -5.8255115 -4.094752 -3.3539636 -2.830036 1.04647 -2.5442934 5.0774155 5.9966846 -3.9835076 4.2839108 2.2370005 2.699432 -4.327786 3.1030211 -0.962083 -8.165513 -2.6535618 1.3197852 -3.4799216 -1.7984735 -6.6464715 -3.0362844 -2.031048 2.4860978 10.937642 -2.6171942 -4.651724 -0.7548914 -0.91860914 1.1830574 2.2360423 5.970863 3.563696 -1.0805032 3.6632535 2.0135393 0.7187855 3.8507347 0.012856498 -0.639434 -5.299791 -3.8573084 0.8859113 -0.6417271 0.6167933 0.050745174 3.9926324 5.349498 -2.9340806 4.280882 6.1020455 3.3599038 -1.0021653 -1.2825166 -2.1817625 -0.8127534 -4.8801847 2.2531135 -3.3115165 0.37334058 7.596886 -4.102623 2.7352064 2.5220864 -1.7632918 5.3058996 -0.080708995 3.4017851 3.2997007 -7.94242 1.3760715 -2.5639784 -0.49028894 -6.1215563 3.0829475 2.8758922 -1.2587005 -4.815849 -0.96874934 -2.8601897 3.922094 2.9731312 -1.2269025 -1.3567835 -2.6016154 4.562023 -1.0472372 -1.4822004 1.9951398 5.8396435 2.554599 -0.07943268 -0.20230237 4.1935735 -0.42176425 2.0920513 -2.1188471 2.6853275 -2.0280282 -4.468377 -3.287956 -3.1218317 3.6205502 -0.8546435 -3.008789 3.1840584 3.413113 -2.0598948 0.873991 -8.455118 -1.6505867 -1.2612844 -2.6903403 -2.2145326 3.879731 3.1953266 6.7331147 5.3841853 0.7894947 6.2508283 1.8540487 1.372233 -10.371389 6.706561 5.3675146 -1.4022841 5.4652195 3.69836 -1.0143962 -7.3128934 5.3744106 5.4642735 -0.7217899 -1.2173481 2.6987553 12.515877 6.6901407 -4.6026006 -0.096779466 -2.2279968 4.3433156 5.0160084 -15.480914 -2.3253655 2.2152507 -7.525575 1.336864 -4.2160215 -0.21365073 -9.578159 5.3483467 3.2935426 -1.2800163 3.4213693 7.0202084 10.778384 -5.151136 -10.56679 2.4783823 -0.4590517 -6.315048 2.2045803 -0.87398934 2.733309 8.3491955 -6.6215734 1.85369 3.2017562 8.228452 -0.6121978 4.1654615 -3.2733252 -2.4246438 8.0831785 7.059049 -4.244295 -4.5656934 0.8590892 -0.112263836 -6.129017 -0.18414792 4.892057 1.4605501 -5.6519613 1.1694454 0.17796177 1.2887776 1.143791 7.602575 3.926953 -2.8177495 1.3877907 0.6798317 6.8491154 0.24513084 2.0995648 3.4518332 -0.87934905 1.5334277 2.5845592 4.4936833 -1.3530434 -2.040707 2.7279131 -1.8469388 2.2462556 0.9865713 -4.348242 1.9101847 0.68211156 -6.390292 3.788428 -0.7756458 1.0918896 -1.0648283 4.760051 -0.34033236 0.7692609 6.6771607 -5.3117023 3.147231 -8.043226 4.662137 -1.6009638 3.3963118 -1.1794242 2.0043259 2.183419 3.1253347 -4.0529833 -4.7471585 2.3849807 1.3601214 1.1430836 -3.8173175 -4.7164373 -5.408465 -0.5271615 3.780526 0.34118855 -2.0441196 -2.148211 1.6873082 -0.08159676 0.05284727 -3.6760285 4.3401294 2.184036 -0.582212 0.20525424 0.45806107 1.2121984 -1.7630293 2.8951066 -3.1081305 -1.4144088 -2.192281 -1.6516265 -7.5522842 -3.4169018 0.33214962 -0.12587199 5.120285 2.239568 2.8648531 3.1531417 -1.8450345 -3.2085805 -3.108953 3.5201242 4.2585783 0.11504313 3.4796817 -0.5935746 1.8434367 3.0793839 0.042747896 -9.467383 7.1009674 -4.5617247 -0.56614304 3.9908137 -0.77721053 0.5922037 -0.8484403 6.218057 4.187758 7.0428257 2.2185488 4.320553 0.6306531 -0.8362117 -5.7797747 1.4008257 2.033555 2.250448 2.7172186	Methyl farnesoate is a member of the juvenile hormone family of compounds that is the methyl ester of farnesoic acid. Found in several species of crustaceans. It has a role as a crustacean metabolite. It is a juvenile hormone, an enoate ester and a fatty acid methyl ester. It derives from a farnesoic acid.
101616678	8.411215 6.8937917 -2.5719554 -3.2453225 -8.914616 -2.8081393 -4.433374 -1.5199792 2.71553 10.245146 14.182846 -10.268688 -1.8097064 15.877432 4.0930963 -0.83638334 19.212566 -2.2042406 -12.085424 6.046423 -2.7792788 -15.449435 -10.127344 2.3104982 -10.323845 2.7190597 -0.32352662 18.55804 -1.7994473 -9.859448 2.7287152 2.4406419 -1.7457423 8.936196 14.34735 1.6391498 -0.78596765 5.9809546 -5.261715 0.3388562 -7.383288 5.94186 18.916054 -7.061497 -3.3915162 0.1246063 2.2054195 -2.4449892 -4.660356 3.7728395 8.3815155 -8.259819 3.3843446 2.183487 0.667639 13.90131 -2.6334348 9.590646 -1.5335553 -0.7606845 9.832943 -8.771646 -5.0686183 18.050926 -6.799013 -4.187975 3.6410923 6.083927 2.9126246 -4.656525 -5.8710637 -0.1437096 -10.074751 -3.837625 6.5558853 -5.1605635 0.8922138 14.79681 6.736484 9.122685 -4.191822 -4.282597 -0.7307954 11.272678 2.696375 -6.440167 1.5020132 -8.095464 14.258431 -4.9386353 5.8798366 -1.7005241 -6.5852146 3.9370027 -1.5108413 9.001418 -0.7482086 4.24921 -9.19924 -4.102218 2.055102 -15.928609 -8.498076 1.6785399 6.5525665 8.038315 -8.700766 -13.126462 -4.852086 10.344261 -10.260838 7.238511 2.4204304 -2.8409183 10.474033 -6.498286 0.7225301 -3.3897998 5.943318 12.275753 2.9439712 6.5275097 -4.926079 -4.2114625 13.348385 -13.9727335 12.31131 3.5432148 -3.7037773 9.785616 1.0044756 1.7248042 -14.771462 1.809607 11.972473 5.972932 4.9636827 3.0311375 14.733725 11.146925 -7.4891787 -0.87202764 1.2507894 7.5448203 1.6164315 -10.594104 -11.204193 6.350476 -3.433733 -1.4790481 -7.437932 -2.0583975 -11.531934 3.5137296 7.803723 -2.02294 6.247801 5.8160157 8.028002 -6.206566 -5.224617 4.617209 -7.091396 -3.52576 -14.181959 0.15509662 12.894381 4.2895308 -8.442475 -6.9570737 1.287261 8.379193 0.6974443 -0.11165298 -4.536835 -3.3318243 -0.83821434 8.994259 -2.9291832 3.4653826 -5.883915 3.4848483 -12.238551 0.49678674 6.753332 -0.049685895 -9.234648 4.3553376 1.666507 0.9077048 10.099525 6.947956 7.1524124 -9.338728 4.9828415 1.573214 12.072608 -3.5863867 2.8928223 3.24761 2.2232294 3.2687116 6.294299 11.72705 4.6298914 6.0255466 9.061288 -1.6739062 5.6406817 7.0575085 1.5459838 0.048400134 -7.232051 -9.850388 6.8678355 -0.57542455 0.8864345 -3.9641278 2.7557557 5.862862 6.8394637 -6.0517917 -7.965831 -0.9835676 -1.6176041 -11.581969 -1.4034672 2.5490663 1.3135797 8.133369 -0.96122354 2.48675 5.091079 -6.0672393 2.3645678 4.256021 2.4724507 -1.3673298 -4.0472565 -15.434144 -6.020072 -0.7061483 -9.446692 2.8900287 -9.168384 -5.124935 -1.7346325 9.832606 -5.30734 -6.215888 2.7189493 2.4508767 -2.4329183 1.5710683 0.6475481 10.1092205 7.1345267 -5.4991155 4.787105 -2.3985822 -10.4375515 0.5523512 -9.169569 -0.09454018 -7.418147 -6.135053 4.9566936 -1.5909055 6.5672393 -4.2037396 1.3782887 -1.0808191 -4.6965365 16.62196 7.502651 -1.7133142 -2.5085063 5.1559587 -3.8448129 -8.406902 -17.129763 -5.0346813 -2.617943 1.9157295 0.51018083 -8.320054 -14.216386 2.2180078 13.884902 6.3581285 6.8089137 -3.767869 16.953686 5.6787686 -7.432387 -16.202888 1.7669704 -4.7092085 3.9770272 8.917073	Cangoronin is a pentacyclic triterpenoid with formula C30H44O5, originally isolated from the bark of Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, an enone, a cyclic terpene ketone, an enol and an aliphatic aldehyde. It derives from a hydride of a friedelane.
10181133	6.5449996 9.4447565 -1.5996373 -5.2131133 -8.040239 -8.924285 -7.131297 -2.9470792 -0.16815974 9.239296 8.472085 -9.651544 -2.156233 13.879606 4.245936 1.6563759 10.068186 -3.5513608 -12.638911 8.006483 -8.828038 -11.670671 -9.171447 -2.3250449 -12.350922 3.5700254 2.06927 18.653217 -0.7606292 -7.572003 3.1791244 -0.24695605 -4.5746202 8.16244 16.714693 1.8224026 -1.7365677 3.7490895 -8.006076 2.2777398 -5.8274107 1.0138751 12.335029 -1.0689707 -3.6058278 -2.7996988 3.5029235 -1.2356559 -3.1666775 6.1854377 9.305679 -4.2727423 5.3840947 -0.36943096 2.7472308 7.2796674 1.3348317 8.692356 -0.9804455 -3.2241127 5.75448 -11.802552 -2.6721833 15.595799 -4.3522577 -3.253705 5.045456 6.961442 1.2696693 -6.868882 -5.3833127 5.0849657 -9.502728 -2.5826166 3.7371576 -4.670329 -4.796469 13.495571 4.809868 7.070242 -3.5538273 0.56486166 -0.5327524 10.561067 3.6655061 -8.866736 3.8048565 -6.674054 15.823449 -5.6456676 4.0449023 -4.1222186 -3.0545893 1.2540048 -2.5739727 8.415593 -1.3972782 5.2415657 -7.611546 -2.402512 3.1767294 -9.87721 -8.35025 1.309171 7.9625773 3.8593621 -10.297502 -5.0051413 -5.6743274 8.114342 -9.594485 0.606113 0.973612 -1.3696659 7.5768213 -5.687791 -3.0651848 1.5039376 6.727411 10.294248 5.208437 3.6051655 -3.7154117 0.86483073 8.692414 -13.741226 11.968321 7.635848 -6.9887376 5.0613713 5.5664854 1.2868061 -11.512677 0.7095604 9.476188 1.8750776 4.2667804 2.769318 11.090236 6.348775 -6.5325713 0.86554897 0.122710526 4.508406 2.584538 -9.361108 -7.4028625 5.248279 -4.9994183 -1.3784707 -4.87842 -4.075701 -10.628092 6.4034443 5.930879 -3.9911287 3.3101447 6.2745194 7.40824 -4.795205 -5.17217 3.8182373 -3.703776 -4.974817 -11.021046 -0.91050035 10.939007 2.5413947 -5.0362644 -3.5737731 -2.4657533 8.540083 0.21880355 1.3637428 -4.465511 -3.7738311 1.6745384 9.717393 -4.495282 -0.93473876 -3.446382 5.4140034 -9.355228 -0.44513974 6.6990066 0.5929183 -5.135041 1.2534465 3.1646876 5.276586 7.8927603 8.06527 4.9809475 -9.082764 5.650873 1.6698447 9.487752 -0.1192753 4.040582 4.732229 6.118354 3.2941692 5.448778 7.8828554 5.2427654 4.9465165 5.5537667 -3.230719 4.6198354 4.60298 3.170509 -2.4632604 -6.914173 -6.2932124 0.99527895 3.6393921 1.3965719 -2.62924 0.1815663 0.6353211 4.113631 -6.8009005 -2.883038 0.46556002 -1.9086819 -7.4351583 -5.9482965 2.6926322 -1.3666997 8.695464 1.3540124 1.3547134 5.542041 -2.2958012 6.2139707 0.66783464 2.7934675 0.14547682 -3.255586 -11.734385 -9.029592 -0.04251191 -2.8198826 1.7500213 -3.8163633 0.9312892 -4.7489166 3.8220108 -5.220008 -5.70462 4.3310804 1.3070544 -1.9527824 4.820467 1.6300551 6.216123 4.9439383 -1.5512292 0.13461491 3.7926383 -6.0539837 1.9634159 -6.5387244 0.40141955 -3.3390229 -1.9684278 6.16914 -0.9754286 5.7481437 -1.7372065 0.1232273 -4.113818 -6.978949 7.932471 8.751543 0.41139808 0.52549756 3.1954985 -0.6035884 -7.2576623 -11.634472 -0.0341994 0.09573753 4.495796 2.9916291 -6.2075453 -14.001909 -0.8115814 10.965241 5.7497253 4.5170994 -1.0374914 14.905348 -1.8784472 -6.2249007 -14.448897 -0.6739571 -3.3455932 1.8935453 5.439017	Cerevisterol is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from the fungus, Xylaria species. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and an ergostanoid.
115224	0.83417654 4.3004384 -3.537728 -1.6003151 0.3030389 -0.3616691 -7.296733 0.6733399 -3.512733 2.019998 3.5901015 -3.8137388 1.4772182 4.4024506 0.2355524 -1.239566 3.0185246 2.2343633 -6.5122724 3.4801052 -2.4412196 2.0301516 -2.7137299 -4.3871894 -2.3796947 0.16792619 -1.8747199 4.668472 -1.7180395 -3.7518697 -0.26929536 0.77210575 2.3173018 4.31914 1.985005 0.54995155 1.7333188 0.707746 1.5869355 -2.7516556 -2.8132007 -1.1380918 1.8007722 -0.550597 -3.3332746 -1.317797 5.871547 -4.9209166 -1.4955205 -1.588358 3.3939137 0.6236877 2.6767485 2.1718822 -1.8417289 1.3482102 -1.7900695 -2.3284483 -3.587507 -2.050614 -0.10918872 -1.2491314 -0.15953189 4.8862257 -1.1374098 1.5486106 -0.47973987 0.19889593 -1.2832826 2.159278 -0.43690524 3.2423089 -2.1316504 -2.553705 -2.7780252 0.13353625 -1.739154 3.6005337 5.562106 5.5332823 0.5748411 -2.924135 0.7198802 5.033402 -1.3312435 -0.92616284 2.3931003 -0.027681775 7.691043 -2.7246983 -2.0060575 -4.9865193 -2.0667222 0.2619269 -1.038091 2.7668009 -1.0307752 -1.2703452 -3.325836 2.0267534 1.8906231 -2.769139 -3.3549135 -1.3630165 2.5738902 1.0018204 1.5463166 -1.2368923 -1.8505088 5.156923 -1.6526434 -1.652515 -2.9051628 -3.4536612 3.8551693 -1.9987797 1.6184251 1.4896498 1.1619596 3.7974682 1.5622429 -4.428475 -3.7948682 0.48480836 4.9867344 -4.1469016 5.9583206 3.779039 2.4492054 2.750915 2.9315715 -2.382185 -6.5724707 3.823389 5.432787 0.21371718 0.6221425 -2.876352 2.3575242 2.449647 -1.002669 1.0900354 3.7938576 2.021826 4.92388 -4.072315 -4.8477235 5.5131607 -6.140853 0.60369045 4.018533 -2.4249983 -2.2951312 -0.063269265 -1.0476644 -0.7495431 1.7768314 2.021205 0.028158545 -3.2852144 0.1051572 -1.069411 -6.1676464 0.04174821 0.6784469 -5.8202095 8.995232 2.7533722 0.24903496 -1.7599379 -3.1487682 -1.7346394 5.893315 -2.876511 3.0497005 -2.9356205 2.2080066 -1.625219 -4.489344 -0.07577281 3.894829 0.45636114 -0.28415123 -2.1564476 4.353517 0.55671203 -3.3102558 2.7687545 -0.9764992 0.059275236 9.852345 -0.108138785 -0.12576948 -2.4114993 -2.9345307 -1.3447769 -0.0780613 -0.9572047 1.6700238 -1.2901073 4.468803 -5.0771275 2.234835 0.40753627 1.1956583 1.9750316 -0.093402326 -2.0619586 2.718218 1.4113721 -0.512303 5.5568733 4.1321683 2.840232 5.7465887 3.0595744 -1.4819108 2.1434991 -1.53458 1.2885175 5.181986 -8.325769 -2.810989 -3.8481023 -4.508432 0.5160394 2.884257 -6.0717897 0.0913613 -1.2312248 -0.51342756 4.082073 1.4119263 -0.68057585 -0.13452555 2.7243552 -1.5355778 1.688321 0.75105304 1.2018619 2.213884 -8.069675 -2.8273358 0.9891942 -2.4189563 -1.1633252 4.542539 0.59726894 -3.9792538 1.8906462 2.7889478 3.5763445 5.906905 -0.33427292 -3.2555027 1.073047 3.6326175 -4.2485695 0.8298891 -6.1243267 -1.532585 -0.62628067 -5.066524 1.6146606 -3.5324197 -2.9685194 -0.9021816 1.4448084 2.7609959 2.5934632 -0.3252499 -0.20058765 0.772147 7.1109524 8.366375 -5.811589 1.2626861 4.1730957 -3.0878956 -1.6960075 -5.044139 -5.71744 -5.2479095 3.0003493 2.7663753 -1.2738775 1.4988497 -0.9973429 0.8592798 -0.8072609 2.5495715 0.41929743 4.4293475 -2.3674278 2.5910583 -3.17378 0.6303948 3.573568 0.9740176 1.321764	Thiacloprid is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-thiazolidin-2-ylidene group which in turn is substituted by a (6-chloropyridin-3-yl)methyl group at the ring nitrogen. It has a role as a xenobiotic, an environmental contaminant and a neonicotinoid insectide. It is a member of thiazolidines, a nitrile and a monochloropyridine. It derives from a 2-chloropyridine and a cyanamide.
71581081	3.174483 5.585235 -0.049776413 -2.8554952 -0.8013253 -6.186701 -2.9555125 2.7314322 -1.6275315 4.505111 3.4035547 -4.791085 -0.6731043 2.302695 0.17532219 -0.59751093 5.056848 0.16361597 -10.397519 4.0985384 -3.6364222 -7.699656 -2.6367958 -7.1223817 -4.523123 5.0840926 3.726871 8.841198 -1.7343192 -5.224983 -0.86345994 -3.3534575 0.3368306 6.654021 8.565748 2.878591 -1.3829399 7.104324 -1.0837923 3.135312 -3.98804 -0.99182427 2.7749481 -0.3103478 -6.4787107 0.3915999 -0.37813392 2.1969266 -0.6888324 5.707871 4.554 0.24761906 4.5810976 3.0069726 3.2899961 -0.9901042 0.029209733 1.804321 -0.063511506 -2.4477143 2.2123728 -5.5979934 1.315947 8.290179 -0.5655824 -2.511372 1.5161847 1.8563352 2.912644 -5.4212174 1.7230055 3.6463768 -6.1057506 1.4072095 0.8212782 -2.4157221 -5.7273784 6.010573 2.1387339 1.7443569 -4.2912564 -4.3260226 0.14874499 5.3859005 2.5809438 -2.7010796 0.3397457 0.075620286 6.7604213 -4.225522 1.526403 3.0227866 3.6077585 0.7940328 -1.1345687 0.66737795 1.0118219 -1.2011793 -0.28968585 -1.2257628 3.4046178 -0.75132835 -5.6732373 -2.427619 0.3617229 4.018448 -2.5925171 -0.47920692 1.196197 6.124722 -4.3078046 0.09878545 -3.7404532 -2.4199576 3.4540765 -3.0479486 -1.0780524 5.337482 3.913222 5.2110143 5.704973 0.8444853 -3.2104273 -1.7284876 3.9809713 -10.202125 7.0087247 6.485878 -4.5044527 5.254596 5.026173 -1.265273 -7.404288 4.152177 8.104779 0.043516837 3.1821265 1.5686222 10.20413 5.241934 -2.0326145 0.59641635 0.23063385 4.9672227 7.3896084 -8.43461 -5.169815 7.546094 -5.505367 2.2791228 1.4386382 0.7898462 -7.620331 1.0321835 -1.2608459 1.1120129 6.909331 7.068008 10.743412 -4.3469725 -12.0747 1.6786487 -2.8995953 -3.8687158 1.6798806 -1.8409123 8.551898 7.0552964 -6.207106 2.2369258 1.239981 6.8107095 1.4645685 1.7881191 -1.4034069 0.4471925 8.59128 6.3486896 -4.2026076 -3.008134 1.5321143 -0.42048714 -7.5216203 1.551796 5.0060987 0.93487686 -2.363093 -2.919401 1.6309553 4.190747 4.8268847 7.9133897 1.4255182 -1.5533059 0.13521779 4.850255 4.5716376 3.5798917 3.468701 1.9742312 -1.0513992 -0.3394587 2.9825802 4.0713778 1.0677644 -2.6138437 0.6683724 -1.8540683 1.4717547 1.4166434 0.80368924 1.58936 1.7433499 -5.8971853 3.1528387 0.5739227 -3.0070615 -4.800521 2.9412715 -3.0907843 -0.15080814 3.0805495 -4.2887683 5.657357 -8.27706 -0.32135916 -5.2561045 2.8390849 -2.245793 2.115118 3.0546138 0.24125542 -1.4129148 -2.1922188 -0.82412064 0.62513745 7.4695415 -0.80488235 -4.3689632 -4.047953 -1.9683956 -1.1253216 -0.4422254 0.2090726 2.8463218 0.016385391 -0.28079462 -0.22946844 -2.60485 1.0586114 6.0382133 1.3001556 -3.916615 2.4714413 2.5045063 -0.3436799 6.5414615 -4.968925 -5.674661 -2.8322918 -0.093859404 -4.9499454 -2.1817627 -1.8400141 0.488159 0.97714376 4.5420523 -3.8250122 5.551866 -2.2813275 -3.3711612 0.31586453 2.456116 1.2734823 2.5199451 6.184293 -1.859886 -3.4508522 1.4712225 -2.3184612 -4.375383 0.91945904 0.6056711 -1.0775452 3.5592103 -1.8378472 -1.5661055 -2.5464196 6.1053953 2.6044412 3.7001781 -2.051558 7.668276 -0.72575366 0.40039325 -7.665427 2.974771 -1.1128985 4.372999 4.959497	2,3,4,5-tetranor-15-oxoprostaglandin F2alpha is a prostanoid that is prostaglandin F2alpha which is lacking two methylenes in the carboxyalkyl chain and in which the hydroxy group at position 15 has been oxidised to the corresponding ketone. It has a role as a metabolite. It is a prostanoid, an oxo monocarboxylic acid, an enone and a secondary alcohol.
5280398	0.8031455 1.7558501 0.41730362 -3.1564877 -1.9201571 -6.373295 -0.83801126 2.5010777 -1.784389 2.2708545 3.9923425 -4.0327425 2.3934238 -2.198902 0.16667917 -1.6949207 2.9829595 0.258791 -5.7700734 3.404539 -1.398109 -5.748323 -0.7264143 -7.0728025 -2.0072749 1.7756188 3.6319818 6.382539 -2.8385196 -5.0306163 -2.3761725 -2.5545816 0.6825022 3.7188406 3.2219262 4.8723397 0.5668739 5.4672365 1.358534 5.512678 -1.9315935 0.97979367 -0.12265797 -1.0160056 -3.908889 1.6271284 -0.3520953 -0.4877573 -2.1300557 2.2257652 3.9825253 1.7276247 0.5292226 3.3146708 1.879591 0.17028715 -0.8407215 0.9998765 1.298536 -1.2449286 0.4545671 -2.2432446 0.78265023 3.181107 -3.1107683 1.5242485 1.9710613 2.2410862 3.3912275 -1.1467648 4.1611257 2.8434107 -4.1908197 0.3157007 -1.8553966 -1.9901649 -6.3333416 2.0470393 2.4742036 4.0325356 -3.1307273 -4.23194 -1.3422576 3.912288 2.7253785 -2.5008857 -4.855119 1.4149575 2.483456 -1.3651247 -0.36428905 1.1553899 2.4343348 3.8458562 -1.0665681 -0.35711816 0.95023435 -3.4626858 -2.7529237 -0.2986158 2.1309767 -1.3419961 -3.6020737 -3.06671 -2.4481606 0.10916872 -2.5265522 -1.8865665 0.9618937 3.270421 -0.91996735 -0.879239 -6.112118 -2.028362 1.5680523 -0.6274209 -0.21528696 4.972162 0.59324354 4.6696167 3.3703127 -1.1847405 0.08466166 -3.1598709 1.7734816 -4.843482 5.541207 5.100752 -2.7334015 2.2836967 2.618203 -1.8301895 -5.267363 3.7283282 4.345987 0.382019 0.1759263 -0.4444875 9.114017 3.112737 0.24645612 0.14223517 -0.9705009 3.6498513 4.591675 -8.658271 -3.1701925 3.397536 -0.7135798 0.47659987 0.00963404 -0.40444615 -3.2066011 0.07884029 0.61501026 1.1745845 3.2715278 2.6392627 6.2595096 -2.7813878 -7.1143556 2.0109444 0.7017252 -2.9981077 1.4530898 -2.9277463 5.23696 4.950547 -3.9966671 0.9402808 -0.12922083 4.492716 2.594046 1.975895 -0.7692175 0.6582333 6.644367 3.914807 -2.652473 -3.2635875 3.7019794 -3.163558 -6.388963 0.66247284 3.1333985 1.528194 -5.220582 0.34358817 -0.496436 1.9633094 5.0084314 4.1026387 2.9647443 -0.9044321 -0.75109303 2.0899014 6.207838 1.2677609 1.9181182 -0.8575463 -5.0682797 -0.08143914 1.2055914 2.7027786 -1.3834163 -2.6253738 2.6642466 -0.43948922 2.2700872 0.89250875 -0.14237349 0.8920406 2.6880307 -3.266661 4.6691046 -0.57682693 -3.3622677 -4.6899533 3.1535323 -0.01467672 -0.3629648 6.6550803 -5.455552 4.0725355 -4.9359717 3.0814605 -2.234075 4.17083 -2.1937392 1.565213 1.9403517 2.3072305 -3.301034 -2.3451164 -0.5485444 -0.8497226 2.8011186 -1.9797407 -5.436044 -1.9491725 0.18835442 0.41287243 -1.9240397 0.063677385 1.0342262 -2.0438602 -0.8819667 0.3469202 -3.0104113 0.47692034 5.1656685 1.9908876 -2.4891028 0.34324944 -1.1822344 -1.7269197 4.930573 -1.7114185 -0.28781313 -3.2838087 0.90790564 -5.5778894 -0.6947366 -1.7108934 -1.2729183 1.8902866 3.937565 -0.6091183 1.2869548 -3.5172892 -1.8140684 0.31272852 3.8237672 4.6866117 0.023339774 2.5752554 -2.6696215 -0.9703642 -1.8118447 -0.749065 -4.9415236 3.6680415 1.5867743 -1.0412658 -0.024570093 0.2847076 2.2656405 -0.93621457 2.3905642 0.19672436 4.898809 -1.5723504 0.90404993 -1.6314986 -0.5418004 -3.250288 1.9435078 -0.68523514 3.960692 4.083316	4-fumarylacetoacetic acid is an oxo dicarboxylic acid and a beta-diketone. It derives from an oct-2-enedioic acid. It is a conjugate acid of a 4-fumarylacetoacetate(2-).
86280045	-2.6232495 16.357082 -6.022268 -4.414833 4.0555115 -8.669774 -16.64179 8.803449 -6.2777185 5.4903316 10.010836 -10.633822 2.426264 20.779213 7.147906 -9.147335 3.8869345 5.516811 -19.021221 6.4793725 -8.806968 0.36902714 -0.23254952 -10.610366 -2.7469215 -3.0598998 -4.690313 8.30864 -2.2430031 -7.506292 -3.1181102 4.010908 6.6070333 6.841942 2.4359498 7.393334 6.221641 3.7907894 4.498964 -6.3387413 1.1290287 4.4065948 -1.1309266 -9.553277 -4.7891965 -4.0639095 16.463964 -6.5020623 0.92745984 2.5993226 11.566819 -0.18321754 5.52104 10.235262 -5.196192 -2.6577008 -6.0900292 -13.590563 -13.043055 0.56747067 -2.7302003 2.6632674 -0.4738909 3.3371708 -5.4868793 1.5125988 -6.301892 3.3980227 -6.507197 9.017425 -0.64878607 4.075752 -9.492521 -3.3289878 -4.6148505 -0.11867921 -8.221315 14.709423 13.829078 16.53479 5.2867174 -8.683028 6.4356203 2.2297168 -9.637535 2.2212138 4.563629 -3.6500895 9.823096 -5.798593 -5.514368 -17.071215 -1.2270347 -0.30570045 2.4376602 2.8786693 -3.6213388 -1.4310216 -10.689111 2.520248 -8.22226 -8.768032 -11.057639 -4.81096 11.135322 0.015059426 4.765349 -4.3246655 1.0225149 2.8032665 -5.0421014 -9.280311 -11.877491 -9.121149 17.936531 -10.232543 10.761335 2.3431304 4.0953493 14.870669 8.301063 -4.2623777 -17.466873 -3.5019438 22.502316 -8.988887 15.183142 7.7352986 2.1777906 5.258027 11.65946 0.3336924 -19.33619 1.7413082 19.909634 7.655657 -6.826748 -14.851845 2.6275492 14.956195 -8.1501465 -4.820757 -1.136166 14.39369 16.560242 -6.413089 -5.3227305 2.810392 -17.506826 4.5265393 22.418774 -8.320133 -31.214178 4.338208 -5.1160526 -4.049471 9.352401 0.21856648 -0.05401395 -21.542238 4.1527925 -2.1666667 -13.553534 -4.6200767 10.528137 -8.219669 19.105772 5.6683326 -0.9929637 -5.015418 -3.2100883 -11.020387 14.587435 -5.7239976 10.095485 -7.7261114 6.2425175 -4.8721037 -5.387685 3.6350074 15.101238 -4.6925845 -4.6937323 -4.969255 11.522628 -4.233663 -14.963047 9.936861 -3.458971 -6.230162 20.241032 -5.1829753 -5.8923006 -6.949669 -11.666852 -6.2691517 3.7791028 -5.1280484 -3.3055646 -3.6206641 9.642296 -21.71477 4.21097 5.845607 1.0181196 9.113369 0.2384173 -5.7201085 18.738562 3.2131286 -2.2611947 23.20652 9.11653 12.933132 14.862463 8.753318 -0.3613916 9.439018 -6.138501 -4.8218665 4.2455177 -31.262598 -10.098114 -9.791206 -17.531403 -0.4858197 17.589996 -13.721786 9.489803 -10.38114 -1.5527601 17.254112 6.557658 -7.492431 -4.9915752 1.7812786 -1.8394519 1.1068864 10.2857065 0.12505506 4.59763 -17.666319 -11.120788 -0.91788673 -1.5574478 -5.613713 10.6642 1.750345 -6.044105 4.9305196 6.11835 9.278838 12.114361 -1.7381163 -7.4594183 1.4629843 8.202911 -11.691638 3.8591337 -16.720186 -2.672726 -6.366632 -19.319727 12.773082 -15.1341095 -0.57350844 -8.565031 2.956291 2.7412777 10.624115 4.6054697 1.5325022 4.5136247 18.736912 23.556686 -10.795952 11.488923 7.66396 -0.47333956 -4.3662615 -9.96421 -18.737913 -6.465363 14.967541 6.157329 -6.3288274 9.489133 -2.5000985 8.742396 -6.3996806 0.0067391843 2.7365117 12.588507 -5.7677927 3.726661 -5.705447 3.012642 5.136919 -0.9704735 5.799262	Phthalocyanine is a tetrapyrrole fundamental parent that consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen. It is a tetrapyrrole fundamental parent and a member of phthalocyanines.
445114	-3.2348707 9.278562 0.14118469 -5.1647754 0.32630712 -17.519136 -1.5022537 2.9402728 1.171899 2.2127593 3.8084023 -8.68333 -3.277362 8.881493 3.7494354 -2.3915906 3.5884178 -3.1483874 -19.89835 10.54874 -11.222533 -11.183882 -6.920494 -7.445636 -7.5356474 0.27244022 2.231667 9.091337 -2.8110585 -7.935866 -0.23679481 -3.5994816 1.9452761 7.498559 11.143419 4.659403 0.30277476 7.131354 -1.6816165 5.0087595 -6.743318 2.0977125 -2.232264 -3.4127283 -9.435205 -2.7044325 4.6366544 2.4803646 -0.92541885 13.19988 10.466912 0.5051777 6.0241113 3.4309177 8.908092 -2.3856924 -0.11679252 1.98479 -6.095962 -3.1347995 -0.5639066 -5.4454565 5.89899 7.2659717 -7.3669176 5.1647506 3.0255666 4.3228016 0.12050158 -2.8737774 -0.19690628 8.79001 -11.657001 2.316517 -2.3956292 -1.9602901 -12.932098 6.8901577 2.8574364 10.485019 -6.834606 -4.168461 -2.8534486 5.1678996 1.8189155 -4.1226916 6.7911043 1.3793503 9.665939 -2.2373264 -3.0243995 -2.7248669 -1.1774774 3.1002402 -1.9269576 1.6423197 4.0449386 1.5088543 -5.8038483 -0.614371 3.981665 0.028837387 -11.149615 -4.60948 6.967263 -1.3177311 -0.8671989 -2.0898986 0.11369016 6.7074957 -7.611801 -6.4288344 -4.394238 -0.34542036 9.502037 -7.556262 3.292937 5.9114833 6.5222406 9.574664 6.5281677 0.9228942 -11.846991 -0.45364368 8.093638 -15.559804 15.479076 12.474071 -5.5779934 6.6758037 11.377138 1.5960935 -14.440923 11.858216 16.7758 1.3021438 0.25082064 -6.6755605 13.829828 10.191784 -6.085191 -2.021205 0.9462828 7.4789186 19.142168 -12.26121 -4.3589196 9.726686 -13.921069 2.420513 9.759999 -1.1138403 -16.680586 4.783508 -1.1881225 0.6537311 13.211462 5.870504 12.106393 -9.671327 -11.353674 2.9304023 -8.335624 -7.596256 5.4342065 -7.9610634 21.992197 6.7585707 -8.025053 -2.7926114 0.5033462 9.596944 7.141908 -0.5751262 -0.4218847 -4.8907747 13.204763 10.214053 -8.7745695 -9.067019 4.675869 -1.4301615 -8.206837 1.7613262 7.797629 -0.7543188 -4.0288424 0.92775744 1.7318501 3.0519679 12.420518 6.8229694 3.1033955 -3.3156612 -3.4071755 2.6148188 5.471913 1.5076534 -0.92847943 -1.7537515 -1.5730703 -8.659146 6.174649 9.88388 1.6478618 0.94086677 3.108754 1.1647146 8.22911 8.872322 1.8307271 3.1909733 -3.3286018 -1.3511434 1.7125031 5.712373 -6.5250573 3.6475422 3.6745744 -4.1420956 -1.6736865 -4.469196 -4.913553 3.3989484 -11.304071 -3.870144 -2.9404116 0.86926734 -0.17474249 2.2871382 1.2369472 6.916729 -2.15582 -1.1552978 -0.48747435 -0.096983515 6.7108397 -0.9817939 -5.8002577 -2.1293132 0.31388736 -2.0605676 -3.1058257 -2.6401014 6.914319 -2.762755 0.42259017 -3.1916735 -4.902742 0.9976673 6.679133 6.7568784 -1.5398192 5.148303 -2.823352 4.1182814 5.7531924 -10.789957 0.097187094 0.6942229 -2.8028195 -4.796906 -4.019849 1.5058388 -1.3054291 -0.45074472 5.5936594 3.2870753 6.7779922 -1.1548579 1.4157696 -1.4816778 1.8308289 5.7601085 16.472658 2.0671735 2.3225582 -0.23550189 -0.07808687 -0.0018970817 -5.5453987 -6.0021567 -4.5600257 6.6021395 9.598745 -6.445552 0.05100426 -2.3069766 9.253396 -0.7512599 8.309254 -2.5192454 13.1677885 -7.493189 -0.40304887 -9.655128 -1.8942076 -0.30172187 5.798255 5.141003	Phosphoramidon is a dipeptide isolated from the cultures of Streptomyces tanashiensis. It has a role as a bacterial metabolite, an EC 3.4.24.11 (neprilysin) inhibitor and an EC 3.4.24.71 (endothelin-converting enzyme 1) inhibitor. It is a deoxyaldohexose phosphate and a dipeptide.
46926193	8.000191 19.59872 6.018493 -6.170269 4.8581657 -25.681522 -6.7518735 15.323052 6.8497353 16.612158 16.069252 -12.108504 -2.2766638 9.349332 8.613226 -11.270541 6.8142204 -1.8613465 -32.2668 13.526161 -22.425121 -21.464836 -20.660994 -13.695252 -16.940304 8.535796 3.0481791 17.15729 -7.4369383 -16.981834 -2.4824862 -3.6369107 3.2597065 15.728593 19.196695 6.937383 4.202555 20.016062 0.049881786 4.7489433 -14.495257 1.867672 -0.22621989 -9.172628 -15.055562 -0.58851 8.844417 -2.254859 -5.639202 7.6548104 23.995068 -3.6224003 15.940142 9.09269 19.280691 -2.083745 1.5465218 -1.9857205 -10.405009 -11.219036 9.782642 -12.329096 7.3271403 13.287606 -4.7691536 -1.7061912 7.8217163 4.475665 4.5182295 1.2250977 -0.20222634 8.774804 -20.985764 6.5367336 -0.7100206 1.3749797 -17.451866 7.7713485 5.551927 8.292079 -8.156954 -11.133269 -0.5547875 7.677774 3.4413884 -4.487841 13.511605 7.6329956 15.097534 -7.9290385 -3.6367462 -1.1824307 6.0396733 3.2544825 -8.282998 1.419762 13.993731 -2.1184912 2.4872985 1.3987411 8.447718 6.366891 -11.4702425 -1.3968943 0.796988 -4.05124 2.808263 -4.9347773 6.2370467 20.869947 -17.584892 -5.218705 -11.274573 -1.6751969 18.730484 0.4845868 -1.4242394 -1.6511132 14.998838 12.252597 18.459385 -4.3835926 -25.985134 -1.0086043 13.41706 -24.881178 29.617498 15.405486 -3.1830652 21.510914 13.1427145 2.1296701 -18.632076 19.377317 27.34093 3.8446264 7.6846294 -0.12142817 25.166792 16.728348 0.93873715 -7.240077 4.0054336 17.281828 27.66656 -21.708931 -4.4824185 25.430971 -21.887547 2.4057386 16.02889 0.08575899 -24.116577 1.6457753 -6.0348377 5.6409082 19.109478 20.340412 21.077454 -11.296912 -12.973561 2.0693598 -20.503044 -11.088641 9.699839 -13.138406 28.889065 11.963495 -21.306555 -2.3991978 6.523599 11.697934 12.083641 -7.4826784 3.317108 -7.6176577 22.33045 9.522098 2.15554 -3.7445474 2.3398542 -0.14496894 -8.428776 -4.8229637 12.484672 -0.6548778 -7.6987677 -1.0221981 3.279824 -0.6848148 17.177452 11.315584 1.2247657 -2.0241654 -7.5341363 4.196758 5.559139 -3.9667664 -2.6728 -1.3540642 -9.325912 -13.589009 11.026241 19.633898 2.6595652 4.44654 5.0385365 -4.9342036 14.247046 14.255033 2.4625866 4.5553236 -0.5122795 2.6490488 0.04820668 10.932006 -5.2728477 8.279482 12.488075 -1.4142605 -0.6206154 -11.498639 -8.837426 6.614265 -16.684143 -12.424274 -4.0217605 -0.3756721 2.516617 -2.336896 -0.19299978 14.958497 -3.4439566 -8.08551 1.6417029 1.7081255 19.122244 -4.6680536 -3.216487 -7.1274285 7.739092 -0.4944723 -4.552251 -6.227488 11.224616 -4.069337 2.7819328 -6.8286886 -6.338861 -5.1317906 14.276785 9.14984 5.946855 0.6902619 -1.0417657 10.086384 5.7226677 -19.34255 -3.8228774 -4.7205153 -3.3869998 -7.4597235 -4.181034 -2.9134352 5.290423 -6.069733 5.5038815 2.7982812 8.881749 -5.467689 0.41248122 7.7391768 13.27268 0.1399125 24.688848 2.6722343 0.7510812 -11.013679 -0.96007115 3.718143 2.2932165 -8.0102215 -9.063856 2.669979 13.726553 -10.354671 -2.9790647 -6.190057 7.5275917 -4.5509777 16.399393 -0.4491353 17.59353 -6.6291575 3.2843008 -18.512186 -1.4394563 8.454353 5.819447 9.034616	2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA.
46224595	-12.767321 12.379749 -12.087637 -6.448306 0.7456131 -24.515427 -5.302929 14.3719425 -10.96398 14.373228 16.846703 -36.962322 -5.684202 0.7205893 -3.5074706 -21.025337 -9.784146 -0.18222022 -40.071957 11.270141 -41.373127 -26.17696 -17.812588 -30.572603 -13.673359 18.531738 15.879836 22.639496 -28.877415 -22.078514 -8.408741 -22.96658 -3.6624563 33.27017 16.984917 20.215086 -19.088236 14.32667 -18.86069 17.935858 -1.1493505 -12.895505 -6.992189 4.4975595 -38.03011 -4.9709015 11.80161 11.524655 -8.243283 28.348984 15.4854145 9.862763 18.494028 25.118183 3.8526313 -0.038872115 8.115022 7.890231 -8.65599 -15.118972 5.7946467 -4.621897 16.881979 10.704294 -16.342682 -0.28199077 30.090843 23.754452 1.8876166 -6.25699 5.4241157 13.250033 -26.925636 -11.1409645 -3.4248414 -18.458279 -26.320074 23.371964 28.243866 31.7378 -8.889299 -23.225811 -11.859872 31.892094 9.163798 -11.271858 -1.8467073 13.811636 43.381012 -9.481028 -0.9239972 -1.2853739 -8.322603 13.494013 -15.020932 24.98959 15.9026575 -4.1208525 -11.817916 16.198788 -7.8935833 2.30064 -34.617207 -1.2560536 17.281942 -6.051501 -11.659032 -6.2018404 3.2198043 38.04214 -44.822727 -17.537338 -23.856815 -6.1978827 20.522936 -1.0421371 7.616394 5.7156534 1.9073609 45.14032 26.735086 -2.0844839 -36.722004 -16.367264 23.908663 -35.935986 52.14026 19.1457 2.9982605 33.176926 43.529503 -21.841896 -19.781866 25.88721 30.410944 -11.305809 19.23127 -3.8827055 41.91728 19.777016 -17.859335 -16.308 2.5993764 29.131016 42.04593 -21.496845 -17.122522 31.689291 -18.321463 -8.37451 9.049479 -8.88575 -30.960596 1.0978237 -0.48168963 -11.731592 39.226856 8.560202 25.665901 -17.356642 -23.923944 6.579145 -43.023857 -13.079503 20.005491 -20.959518 31.932419 19.44755 -26.44428 -12.319799 -4.1412377 26.028797 14.373724 -7.7871084 -6.673602 -12.99392 36.346146 52.004665 -28.979826 -30.811817 7.857276 11.089964 -19.07618 0.6087886 23.862953 4.7283463 2.204075 16.88244 28.200647 16.047644 28.051662 42.82876 10.946497 -3.7465615 -16.509619 4.9184456 19.432222 16.716393 2.2841623 -5.9986925 -15.2962055 -35.543198 28.540075 42.2961 -0.6565111 2.795036 8.503683 -0.8596385 10.410978 17.490732 3.4637241 2.9099545 5.385256 -7.9273477 20.579746 6.9562783 -10.703504 -10.606944 -8.949006 -2.4671159 6.0592895 -13.764999 -23.06795 10.31148 -39.486748 -21.021994 -1.918922 5.7772818 -12.598089 11.290322 -7.5909386 16.728966 -13.263894 -1.2327439 11.382237 -3.3469543 25.911734 0.50077343 -0.37907523 -5.549336 10.397526 -10.698179 -6.523573 -4.311875 9.445977 -3.6903129 18.060074 -8.413258 -11.227804 9.182523 37.660976 18.188768 -0.909387 18.485088 -28.114637 -0.8496835 25.323284 -23.679865 -1.2651763 -7.504138 9.3736105 -25.90543 -14.715414 6.949438 -3.0290003 -1.9788625 11.84744 15.335913 30.775826 3.652147 4.688568 -14.111516 0.97255987 28.022812 33.80093 -6.31442 10.7567 -1.5325012 5.5948873 -19.29456 -35.7469 -11.201869 -17.713959 15.70547 56.03323 -19.059036 -2.9362624 8.717134 40.471916 4.8140464 40.08613 -17.404287 38.304882 -16.63309 -5.011468 -29.578524 5.008917 -1.8333757 18.587282 13.112723	Colistin A sodium methanesulfonate is colistin A in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite. It is an organic sodium salt, a polymyxin and a peptide antibiotic. It contains a colistimethate A(5-). It derives from a colistin A.
15078	-0.5227684 3.26987 -1.7627839 -0.17696485 1.2959332 -1.7332487 -3.4491155 1.4170064 0.5657658 1.4872051 1.5970168 -3.293251 0.19637565 3.229503 0.27618158 -0.7197706 0.7399792 -0.57659143 -6.121835 1.0822604 -1.2612257 -0.8446008 -2.0112166 -1.0787284 -1.9244113 0.12394407 -1.7102935 0.672936 0.047556497 -1.493706 0.84350514 1.148959 1.6893842 3.60839 2.8054287 1.4945394 -0.5196966 0.93754315 2.077967 -2.6738465 0.4244562 0.47137776 -2.1246703 -1.2808968 -2.0879104 -0.31242058 1.1898606 -0.13523816 1.2414813 1.084898 0.7609818 -0.79271984 0.81212616 1.318569 -0.14110588 -0.42897508 0.5488815 -1.8601682 -2.2867723 -2.424911 -0.42832565 0.2995809 1.580008 1.2091483 -1.9377714 -0.9854187 -0.12162627 2.4186778 -1.921596 2.0847316 0.60738087 1.0696846 -3.520824 -2.222249 -0.7733444 1.1580088 -1.586137 2.2727172 2.81919 2.785324 -0.29472375 -1.8445711 0.72969985 2.2804623 -1.0737674 0.72129416 1.2832822 0.4926569 1.5743674 -2.13897 -2.3057528 -1.8731146 -0.01757291 -0.24352598 -0.90658116 0.9980421 -0.11054172 -0.8862009 -0.32041088 0.2307856 0.40333635 -1.0900004 -2.045646 -0.16933598 1.9250658 -0.4690915 2.469843 0.6711738 0.20901293 0.5670957 -2.0933573 -1.2455611 -1.6136934 -2.0613904 5.164623 -1.6861868 1.7118256 0.80680025 2.2923267 2.5553358 1.7425541 -1.3726596 -4.9305453 -0.1980885 2.9561818 -0.50333554 4.8546 0.39712235 -0.6875918 2.6385918 1.953303 0.40141758 -3.3021574 1.6553781 5.026776 0.066963136 0.10920593 -0.29540735 3.0902548 3.123382 0.5735324 -2.4064817 0.094350934 2.9476113 2.2539167 0.10619113 -1.9563038 3.2732127 -4.6880445 0.68472385 2.9325604 0.87724584 -5.332276 -0.31260374 -1.4821807 -0.4587235 3.5521603 1.0257838 0.77682084 -3.892445 0.9172548 -1.2094016 -3.4777975 -1.0428088 1.6398796 -2.9073346 3.60692 1.87817 1.1749954 -0.4883817 -1.159763 -2.339268 3.0213428 -2.1258125 1.9624882 -0.41870955 0.48992974 -0.51670873 2.0663986 0.7713282 0.11041626 -1.9294956 1.2209466 -2.033863 4.1260166 -1.0182015 -0.23127395 0.29080796 1.6452079 -1.0522261 5.0798545 -0.13619064 -1.3802041 -0.963759 -2.3046474 0.64315194 -1.2903906 -1.8788776 -0.020946514 -1.7550455 2.2406087 -2.8681002 1.6884345 0.91748726 0.6209363 1.8228415 0.31169957 -1.5635487 3.2532873 0.67742527 -0.47761986 4.6547847 2.244529 3.938661 2.266698 2.9958646 2.0429425 3.3371348 -1.9366106 -0.30810854 0.5037092 -8.154934 -1.5935466 0.12471867 -3.376548 -1.5169007 1.2427938 -4.7353125 1.166238 -1.7743033 -1.8907962 2.451002 -0.47053126 -0.752077 -0.13754597 1.9016352 2.2763455 -0.40174696 3.0413256 0.29287413 1.6529055 -3.086565 -1.2830071 0.3080414 -0.5671683 -1.173903 1.7007155 -0.27757722 1.4932356 0.42625195 1.9537315 -0.12689397 1.4012964 1.454753 -0.19287783 2.013874 1.1240628 -4.326672 0.6919753 -2.0559475 -1.0008367 -0.5776163 -2.617433 2.5546358 -1.4959824 -0.0050871074 -0.09237184 1.7144164 0.82165504 1.7668163 -0.45414096 2.0234408 1.064633 0.6336095 3.5711136 -2.3095713 2.7044792 -0.8251721 -0.26394203 -0.7239919 0.10369278 -2.4636037 0.5028883 1.1199244 0.6349856 -2.622819 0.5489979 0.28536037 -0.3306322 -3.4220593 0.7443524 -1.2970397 1.8895407 -1.0452127 -0.1599176 -2.2510533 0.39762095 1.2128468 -1.8902781 -0.6333009	Guanazole is an aromatic amine that is 1,2,4-triazole substituted at positions 3 and 5 by amino groups. It has a role as an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor and a DNA synthesis inhibitor. It is a member of triazoles and an aromatic amine.
71926	-2.304868 4.244328 -2.558486 -0.83906037 0.82079065 -6.689143 -6.52019 1.6081369 -2.8026457 3.7948558 7.3292675 -5.69885 0.4822876 8.27341 6.2391114 -4.7606893 0.4959833 -0.90371287 -10.580145 5.739664 -5.446883 -1.482085 -0.49687448 -3.552547 -2.25325 -1.5303378 -3.2199578 5.5755863 -2.6287158 -4.8811617 -2.3115647 -1.530241 2.0900893 5.2871842 1.6755563 3.4706926 0.7524393 2.2731488 1.5431603 -3.4405727 -2.1432853 2.9483325 2.0313797 -1.4185891 -2.9153605 -2.2774165 8.204862 -5.565033 -1.7563343 2.5812254 5.9489794 -1.6188943 4.034111 3.0500627 -2.5680223 1.8974729 -4.5224447 -4.4880233 -5.74635 -2.4856613 0.7010245 -0.29804426 -0.91855705 1.7837071 -3.365469 1.4436607 -0.4742019 0.22179252 -0.7984734 2.7146022 0.07798836 1.4303738 -2.2247546 -0.6679391 -2.6459796 -1.2127757 -6.8229566 7.535842 5.0740485 8.208221 2.1357965 -3.9790578 0.17904443 1.8792391 -2.1255758 -1.1783619 -1.0949702 -2.2392104 7.918602 -0.84216493 -2.366156 -5.30269 -0.85553616 1.0273184 1.1715592 1.9182038 4.0831 -1.5900258 -4.4067416 0.040416375 -3.537596 -2.4721522 -4.076542 -0.6219286 2.0916736 1.1349378 1.3442025 -6.7580156 2.0567222 2.1801214 -5.91289 -2.5856528 -3.5663538 -3.2020462 5.6612606 0.28551507 4.274209 0.8033652 0.6732595 5.9113398 3.4284132 -2.1125033 -5.4565554 -2.2997012 6.257013 -6.3956676 6.114362 2.228952 0.6359663 1.8291252 4.745751 -1.1366098 -5.5979834 2.7961903 4.99994 2.8967764 1.3984789 -4.514763 2.036398 4.94337 -2.9734142 1.5093349 -0.8235104 1.1759291 10.926128 -4.7287135 -3.3780348 3.2283309 -3.8180435 1.0445006 9.253235 -5.428742 -7.5973816 -0.20582187 -2.2537048 2.5400279 2.9525447 -0.8714 1.7515439 -6.5603642 -1.0970211 -0.578345 -4.813371 1.0290551 5.3214707 -5.305118 10.432786 3.8898149 -4.1697865 -1.5122023 2.7652724 -0.8364997 5.974345 -0.16720104 4.144281 -2.54665 5.3819995 2.2932565 -2.5701506 -1.3943548 4.619944 2.9409378 -4.086529 -3.4493408 4.044573 1.0422108 -6.88706 3.6622598 -0.018003035 0.7829489 7.4695244 1.1440368 1.2701077 -0.7222813 -3.93629 -3.0350323 3.5231047 -1.6876236 0.262226 -1.5767154 1.0196298 -8.970224 4.549433 4.6570277 1.3351529 2.6384642 -0.0202608 -1.6228306 5.9261374 5.427085 -2.6848135 6.2342153 0.43104202 2.382044 4.7297955 1.2148072 -1.7085365 4.503934 -0.8632866 -1.2768223 2.7184126 -9.272397 -5.3234277 -1.0001488 -5.7836804 -2.0215995 4.7353735 -2.0625284 2.3264682 -2.5084753 1.9180281 10.920881 2.0398538 -0.5586713 -0.55383515 0.5524844 -1.6747558 0.28925785 0.6504952 -1.7464895 1.1808089 -5.613608 -3.4883163 0.5309452 -2.3283882 -1.1278663 6.388087 -1.8743072 -3.6720343 0.33797693 -0.3488773 5.2001357 6.9709606 -0.37783685 -3.098178 1.6175911 1.124492 -4.3725576 0.33243906 -5.703051 -1.4554985 -2.0380406 -4.894739 4.208194 -2.9868026 -3.5511293 -3.09651 2.8147001 0.15617022 5.2828 0.73195857 -1.8404579 2.608377 8.43385 9.370493 -5.244832 4.900315 3.5448031 2.5899823 -2.2326055 -5.429457 -6.247538 -5.999929 7.807179 7.5929494 -5.1177835 5.41541 -0.3394354 3.3859868 -0.3792311 4.9981236 -0.025705565 5.986562 -3.778364 2.5192013 -3.2631614 -0.4479107 1.1029732 1.6518253 3.1641483	Amezinium metilsulfate is an azaheterocycle sulfate salt of amezinium. It is a sympathomimetic drug which suppresses noradrenaline reuptake and thereby elevating blood pressure. It is used for the treatment of low blood pressure in patients undergoing dialysis. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an antihypotensive agent, a sympathomimetic agent and an adrenergic uptake inhibitor. It contains an amezinium.
6918632	-8.584405 6.823956 -16.219242 -0.44090176 -8.233887 -16.665579 -13.864315 6.2408686 -0.1825425 7.970007 9.75843 -30.292845 -8.609489 30.855951 -6.966428 -6.64631 13.539582 3.19175 -27.584402 12.091811 -21.513317 -6.9625664 -21.579948 -14.386157 -7.9214935 -5.7147636 0.55254775 35.499783 -11.592914 -14.35077 10.762952 -18.084385 2.111801 16.513119 19.922136 4.6230145 3.7677898 -0.020087987 -17.901327 -0.32246497 -4.9163876 3.9560814 4.4965343 -9.453147 -17.029585 -19.142672 16.758322 -4.4888945 11.256812 11.621754 18.312782 -4.3658023 12.513446 7.898899 -11.458426 -2.5282483 -4.14539 -5.259059 -11.86754 -6.532104 3.0538218 -8.536709 -3.9206188 21.77568 -3.5234425 -0.12926452 16.934568 15.988941 7.4270597 2.851487 -7.8641596 -0.6944665 -12.621445 -2.6548357 4.526598 -11.606754 -12.364397 36.16256 20.131865 23.688984 -4.565522 -9.31923 2.121576 17.749184 4.8914304 -11.97516 11.596824 -6.7054 38.16823 -24.613037 -8.358281 -6.022739 -0.63622165 -1.9039291 -17.23155 18.147018 -3.4597995 9.327113 -4.7397676 4.4076104 -4.3176646 -14.5171585 -23.061073 1.7142624 14.610723 8.955276 3.1692276 -9.619057 -8.792076 19.278538 -10.332994 -11.98819 -20.36414 -11.752166 27.235188 -8.929384 2.856736 6.5712786 15.598424 18.624233 0.6573795 -0.08832535 -18.23606 3.3744197 18.174107 -29.694843 34.627647 20.86629 0.06591633 15.859482 20.94154 -6.427996 -31.293404 19.352577 27.408752 1.4062268 12.341852 9.023205 12.763564 19.26353 -6.155382 -6.397198 -1.8863646 13.608686 26.027012 -7.670145 -11.237254 23.52441 -19.498856 -9.129249 12.809098 -13.097271 -39.82588 9.113271 -5.456527 -13.01074 15.936896 9.52863 15.627839 -15.209921 -14.446449 2.0839458 -33.64159 -13.581776 6.433452 -14.261339 39.77546 20.834246 -16.370926 -18.330105 -1.147171 18.012932 22.317291 -2.8165252 -7.3411613 -17.662594 10.862516 22.648651 -20.36601 2.161535 7.816179 3.7925858 -13.342539 -7.5268393 16.342981 -8.9149685 -3.916956 18.853096 5.585465 9.321395 17.953594 2.0925324 6.322173 -2.1828654 -5.123624 3.2948992 5.1151156 3.9647675 5.4919333 13.929087 2.7517588 -17.840372 2.3679771 18.698853 6.1651363 12.121587 10.878162 -18.70777 3.52321 4.797582 10.660053 -5.516593 4.033823 1.9239621 2.187752 9.178681 5.924141 -5.321696 -15.998427 -3.4127946 11.294462 -33.147095 -18.082188 -5.8184576 -26.457846 -7.9102087 1.5453097 -10.127363 -11.065328 -1.2114644 4.983496 9.460365 7.8855653 0.45942628 3.4757206 -2.8837814 6.640668 2.1492999 -4.088626 -6.7056136 -7.3714223 -21.514315 -15.543312 0.9659059 4.934137 -4.964703 7.7333565 2.1582534 -20.358686 -6.6328163 28.694115 20.941233 6.360648 4.3792934 -15.768084 7.0659785 12.829979 -16.533997 -4.0523343 -9.213376 -5.416241 -9.195614 -20.656706 3.1392722 -16.920847 0.803708 -4.152621 1.5478725 12.489371 17.503012 8.117621 -25.070835 -6.7085857 14.179914 29.624813 -10.564874 5.222768 10.448961 -14.277476 -10.277385 -42.089447 -5.460727 -20.181337 24.460539 19.935694 -11.657888 -10.710065 -0.303456 22.576492 3.4679475 3.4653592 -8.000355 39.4846 -17.178797 -2.215969 -31.342567 1.0378348 -4.7155867 -10.24818 18.179836	Emodepside is a cyclooctadepsipeptide consisting of D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, N-methyl-L-leucyl, D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, and N-methyl-L-leucyl residues joined in sequence to give a 24-membered macrocycle. An anthelmintic, it is used with praziquantel for the treatment and control of hookworm, roundworm and tapeworm infections in cats. It has a role as an antinematodal drug. It is a semisynthetic derivative and a cyclooctadepsipeptide.
46224605	0.951643 6.2167563 -1.9673585 -2.789736 -0.9557337 -2.8075855 -5.3675127 1.4453361 -5.765812 4.9704432 5.724193 -4.351373 -0.0679239 4.207859 2.343314 -0.21673316 4.011963 0.15624055 -7.248999 3.7786334 -3.5041413 -1.5631361 -3.062635 -3.8748872 -2.7115195 1.2823173 -0.7575463 7.5552483 -0.22415644 -7.067257 1.5853307 -0.55810463 -2.1688213 4.708523 5.3466105 0.28948513 -0.48144215 6.467517 -1.6840994 0.014450662 -5.127228 2.0823646 5.3865633 -3.479784 -2.5065422 -0.78481495 3.0388062 -3.0902236 -2.2003782 2.8951297 5.4760685 -2.8818696 0.84379154 -1.0691948 -0.6301518 1.8718827 0.0067175776 0.50902915 -3.576525 -0.5462894 -1.4154238 -1.652232 0.70320284 9.003206 -1.6745379 2.3171005 -0.86492133 -1.2954675 0.18591386 0.39293462 -2.5936856 2.9451988 -3.6580482 1.6625391 -0.34250364 -0.6659825 -0.7390692 7.655725 3.9888103 6.1919894 -2.9502072 -1.4398376 -0.27105838 3.6715453 1.117706 -3.8890579 3.356132 -1.0609096 10.35801 -1.4594638 0.60891205 -2.8549874 -3.5158134 2.6298347 -1.6348319 3.6959777 -2.81412 -1.1838704 -2.0902932 0.59932435 -0.2732655 -5.020424 -3.3476572 -1.1534685 1.3104981 2.6161833 -1.978485 -5.414448 -2.545849 3.7882934 -3.9354687 -1.9757947 -4.0670967 -2.184756 6.52668 -2.9279897 1.5874606 2.587005 -1.0805764 5.0796742 0.46751684 2.2554224 -4.741463 -0.4656513 5.777906 -8.865034 6.586218 5.024839 1.4328315 3.5939567 5.576402 -0.098845884 -10.273433 4.9587865 5.711767 3.0270038 -0.35510623 -2.4714665 3.6886568 1.5387053 -4.570437 0.94791013 0.047346942 2.49151 4.7953897 -5.906552 -1.6904892 3.5137117 -3.718093 2.66083 2.8668544 -3.3311126 -7.527602 3.6259654 -0.858891 -0.91094923 3.1852524 0.9165695 4.075609 -5.8670645 -2.75269 -0.5255166 -7.031413 -2.8051734 -1.0512729 -2.4894576 10.598409 6.0232525 -2.6288292 -0.33958617 0.12002254 1.4624763 3.559553 1.8142936 1.1883552 -3.9533918 3.7446446 3.200297 -9.595423 -2.5470793 3.335858 -0.016668452 -7.3156404 0.9720457 4.5736856 0.50107336 -4.2806296 3.9856253 -2.8538191 0.7482346 6.5659256 2.7405024 1.9877394 -2.744797 -1.3191862 -2.3803346 4.6788917 0.2144108 -0.21652575 3.0091748 2.049083 -3.87752 2.426305 3.6813662 3.8772624 0.13788764 2.5421941 0.7544538 1.8288407 4.9488015 0.0016013533 1.3923879 1.1603589 -2.1672966 4.7931557 1.9120331 -2.245207 0.9156563 0.9609072 1.4888597 2.4891956 -4.3971925 -3.8726807 -2.404195 -6.589197 -2.6192992 1.2019 0.274499 -0.6565945 1.5223955 1.1951936 4.0271993 0.4344761 -1.325652 -0.08381347 4.277161 -2.1327176 -0.42229784 -1.3467103 -3.5525384 -1.1310256 -1.8087742 -2.6586943 0.017120792 -3.870808 -2.3426044 0.8578249 1.5683657 -4.998169 0.95298 3.3715668 3.0286865 3.6487012 1.8209862 -2.406016 1.3487039 3.0818038 -5.031806 1.833132 -3.0423996 -2.2880023 0.48649004 -3.8751757 -0.36403698 -1.9543324 -1.0746675 -0.4130497 -1.0681282 3.4366307 3.4372165 -0.09598231 -2.2978497 0.27621692 6.899467 9.41006 -3.7499893 -2.4417565 0.61380404 -1.24966 -4.311825 -8.8877325 -6.9402976 -5.118767 4.122899 2.3152883 -2.6266015 2.6002474 -2.4776387 4.5926976 2.1754467 2.4589844 -0.08472653 6.8865175 -0.95933783 0.23032224 -8.325526 1.3445826 1.0416348 2.4446006 4.0800896	(R)-cyclopentolate hydrochloride is the hydrochloride salt of (R)-cyclopentolate. It is a cyclopentolate hydrochloride and a hydrochloride. It contains a (R)-cyclopentolate. It is an enantiomer of a (S)-cyclopentolate hydrochloride.
9547094	6.319453 13.74348 3.762638 -13.64371 3.4683578 -13.570442 -5.4512634 12.797518 -8.758008 7.302978 13.917875 -16.01932 3.9962442 -5.928543 -3.7889972 -8.410045 -0.5719296 12.002702 -22.36826 1.8161013 -11.554781 -7.907568 -0.74580497 -24.454334 -7.7159114 13.382862 0.14193648 17.556597 -13.040462 -13.068671 1.6223502 -9.177477 -2.269629 12.654469 16.480299 11.879587 -8.753291 27.476656 -2.8999822 13.221668 -5.9455028 -14.192484 -3.7328835 -8.435104 -22.228872 0.78474754 -3.7635183 7.1713557 -3.0908294 12.084507 17.105238 7.73907 11.014948 11.816225 11.784876 -14.391555 2.155537 -2.9020934 -1.6306171 -8.304667 -3.703787 -21.922888 4.7578435 27.487688 7.988547 3.1692698 1.4900972 -2.7585568 10.483941 -2.355511 0.8307476 -0.22619566 -13.101107 11.843164 -5.1940875 1.8685764 -6.2865005 13.507774 3.737022 6.369028 -14.039982 -4.2305765 0.4453308 14.085094 4.187755 -1.4376099 7.955262 9.085766 24.998417 -13.418971 4.0428877 10.817055 12.301427 -1.4083213 -1.2954855 -1.2046938 7.431266 -2.9561586 11.671584 13.239837 13.123842 10.06824 -11.076561 -2.7672296 -18.874176 7.4095526 4.0737705 0.40554583 6.4125333 18.854786 -9.191434 7.3668265 -18.323576 -2.7915928 3.3486488 0.5666779 -4.9367166 7.4617743 13.568399 17.607904 23.140873 6.244146 -15.744034 -1.7828778 10.00359 -31.043098 18.693241 24.60543 1.9858111 15.042476 23.705004 -11.804348 -10.169568 11.165387 18.722252 -4.9073787 8.700806 6.8464932 29.401878 2.1270776 -12.177914 1.3201686 -0.35301748 10.145548 25.625158 -32.355465 -9.708317 25.063152 -18.641687 3.6030648 8.255499 0.61813426 -16.942688 5.1275845 -9.910614 9.493614 14.81632 23.945076 31.320652 -3.918917 -22.83748 4.4629436 -13.647595 -14.846128 15.173127 -1.3903382 17.169271 19.16182 -12.258447 13.88337 10.096079 18.2965 -1.0079037 1.7397087 -5.7646847 -2.5259256 31.933699 10.954079 -22.510185 -24.862862 3.1576576 1.7774439 -11.402784 2.575561 16.06949 10.523229 -3.3269217 0.5343486 11.324518 15.942324 6.131096 27.6889 -2.037516 -3.759177 -1.455564 3.6204295 4.794452 13.099809 7.833512 2.3311286 -17.385548 -2.4931846 8.334683 8.622563 5.1793857 -12.391699 2.9567397 0.28222057 2.444951 4.601632 -8.11838 -1.5051019 9.356319 -16.95055 0.8118286 -0.7535269 -12.962328 -2.9478018 22.611023 -5.96922 -8.772764 12.261299 -12.610589 11.555739 -37.848698 3.7996225 -12.80566 1.7493637 -13.423077 14.074769 3.0688632 8.005224 -12.219572 -11.488387 2.3282707 2.0022 25.439487 -1.0717963 -10.445989 -0.91595906 -0.97759736 -4.3307467 6.6300755 -6.046224 7.1801486 4.240094 2.9194806 -5.439273 -6.9762454 15.8741665 13.3562355 -1.1810311 -2.6751814 2.3582964 3.064623 -4.1973553 12.977234 -18.554384 -12.166051 -6.9045687 3.9735594 -12.733987 -0.73841864 -9.347672 13.795073 -1.550742 3.3307028 -11.074156 15.539944 -8.832557 -10.788344 -5.445839 5.469917 3.1847827 5.7853284 24.844912 -8.887866 -12.39156 13.849503 -7.509503 -9.204932 -3.1377904 -7.8252363 -4.0063586 18.639736 6.291115 5.0004015 -5.1405196 13.393938 9.203875 19.03413 2.0397584 13.873954 -3.0247455 8.441257 -14.411031 8.182739 0.19092701 9.04512 11.853952	1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine(1-).
70680334	-12.223295 24.321644 13.133606 -3.2660017 2.032843 -71.17955 9.271615 -2.2664957 43.08162 16.538397 -0.8814784 -16.656967 -35.53052 22.826962 19.619192 -10.343172 20.230417 -33.194122 -86.15074 41.09102 -21.8927 -56.0055 -40.95365 -17.295994 -31.885658 7.6623063 9.73135 23.283672 5.9457555 -22.719662 9.822896 -7.721857 9.928429 32.119022 61.50829 0.15413064 -19.275959 38.057693 8.267828 0.51160824 -38.68556 16.137894 -7.5534744 2.973546 -10.905057 -1.7258743 -4.250848 26.143824 -3.2773368 77.22965 26.681892 -12.138727 37.848003 6.2100015 57.440735 0.5907215 -14.727629 37.237946 -14.48876 -7.8950505 16.533499 -25.928461 4.306566 20.228277 -23.69889 0.8361633 17.755814 14.934054 -1.3889699 -27.076735 1.9223515 16.2192 -41.446377 15.929507 -1.1628864 -25.157595 -64.97961 40.109184 -1.4310584 10.152405 -38.143436 -25.458992 -20.448616 11.855851 22.039684 -10.074588 31.71257 8.909622 30.006298 -12.064685 -6.1517825 0.68600273 -1.7248992 14.59802 -8.673848 -17.518864 31.085068 10.243229 1.926615 -14.184081 36.78565 -4.580789 -49.935085 -2.040438 33.104313 15.168803 -6.6693907 2.3635218 5.0607715 20.506664 -28.302174 23.202658 12.516224 -6.27343 53.044003 -35.170334 -14.52116 20.684793 37.167767 29.510065 33.25178 13.494162 -39.65248 -13.424124 26.298306 -72.27563 61.975777 29.164286 -45.67101 29.823738 0.3059558 15.668145 -48.347355 63.71306 76.438614 16.298769 17.08793 -13.553408 58.22349 51.10031 -30.355574 -2.0951223 11.990535 16.782288 79.43149 -29.037893 -27.42757 60.320404 -47.016525 7.1239924 30.088888 16.107769 -34.966682 15.925435 0.5642464 18.770744 67.27171 36.77104 72.89884 -16.487854 -68.545815 3.527262 -32.953037 -1.3819888 21.677078 -9.641962 100.635666 29.864449 -42.99513 -0.6087277 29.804718 42.052612 29.487288 -6.692247 -12.53439 0.15448959 48.050007 48.127758 -12.322066 -9.592674 -39.16152 8.616904 -35.53635 1.5394758 3.096201 -13.721183 8.34347 -27.960506 13.91344 -2.5499537 23.907751 19.402437 10.084027 24.678022 4.1873913 24.730003 6.9165664 3.0628357 8.549968 9.536358 2.7344704 -6.26432 20.087196 50.984688 18.752748 -3.2094412 -7.7757015 3.2417908 -2.1671345 28.75557 6.692885 -11.129888 -27.055637 -15.066958 -18.837778 31.35881 -7.527028 0.26399222 16.482233 -20.33766 -8.067659 -1.2882855 -3.20196 34.521103 -15.898317 -34.149437 -35.4305 13.281233 15.724899 20.053907 -1.0543363 9.653473 8.947545 3.7712524 -8.061696 6.122683 37.873085 -4.072475 -51.920387 -23.216265 -10.31835 -2.5573447 -0.9534314 -10.976416 29.945835 8.866318 7.2577605 -26.034756 -10.22029 -8.861129 13.358157 12.082167 -23.162954 21.674238 22.063164 29.855627 1.0136617 -52.83702 -21.977392 14.682073 -25.821568 -23.427593 8.133619 -6.4275446 7.672884 -14.31008 24.583761 22.394567 38.899956 -9.06924 4.4401035 -0.10115089 5.8313894 4.365885 55.144886 48.61129 -7.5903473 -24.399744 27.178318 24.667776 -0.87394106 -9.573028 9.945611 3.430931 35.705173 -32.943382 -21.478018 -13.981133 44.924854 11.773973 19.997887 -23.0966 62.907417 -7.2944326 15.508922 -56.0727 -10.531029 -14.025107 30.392815 13.640779	Alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino nonasaccharide comprised of a sequence of N-acetyl-alpha-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->4), (1->3), (1->4), (1->3) and (1->4), with alpha-L-fucosyl residues linked (1->3) both to the N-acetyl-alpha-D-glucosamine residue at the reducing end and the one proximal to it in the sequence. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.
86289194	12.392526 26.621334 8.521436 -14.579141 5.960204 -27.89032 -10.811369 18.165424 -6.295563 21.109985 30.538042 -20.522232 3.4653518 7.442478 6.8575387 -14.750476 9.079248 7.9957666 -41.96482 12.156744 -21.841116 -18.396574 -16.51259 -28.092947 -21.613703 15.598145 5.6828833 29.489937 -14.354898 -20.71819 -0.5942895 -9.148754 -1.9233614 19.583046 33.187935 16.483707 1.886196 31.603403 -1.4104438 12.349326 -11.074802 -14.417723 -5.985681 -9.69692 -27.206308 4.3100824 6.996788 2.075529 -7.270437 12.268896 31.919973 5.987471 22.66193 17.426226 21.612923 -14.367676 1.5806236 -1.7943774 -7.883297 -16.462303 5.5586114 -24.006384 6.9567494 28.089912 3.5363479 0.44119617 8.352483 0.3940646 10.647681 -9.936834 4.408979 2.9140882 -23.180357 10.65917 -3.3167303 6.656863 -20.054592 17.035282 10.824098 7.8108687 -13.961795 -9.755977 2.0999732 20.133663 4.9408264 -2.6604152 11.965435 8.490066 28.73049 -18.949055 -0.73449004 5.0282817 16.792763 -1.5059997 -9.923249 -1.6810553 14.13956 -0.70331746 9.618078 10.945315 15.010087 11.836509 -16.506018 -1.9300927 -13.950219 5.0340614 1.7496347 -0.4705333 14.687113 30.831179 -23.789707 -0.32304743 -24.570498 -7.743938 14.139271 2.729271 -11.468001 8.327391 22.394712 24.327175 37.01719 -1.260587 -21.878822 0.45897388 22.174257 -45.98825 37.517387 31.38425 -6.1437993 32.680355 25.702456 -11.497862 -21.02495 20.7569 33.038246 -3.8179522 13.696156 0.2565673 38.983288 18.324308 -5.4608154 -5.3459506 7.9010606 21.333273 37.035465 -40.397114 -9.59098 38.792316 -31.64444 1.4621578 14.442569 -0.62809706 -32.668854 4.205874 -10.093701 7.818648 17.692486 30.888802 39.522873 -13.09454 -25.439262 9.505893 -22.623728 -17.488338 21.55606 -9.042861 27.730999 24.80248 -21.857883 7.2538233 8.253525 20.771378 8.90288 -3.3724523 0.9070017 -4.400777 37.445816 12.33785 -10.100955 -14.509078 1.976056 3.358649 -11.373413 -3.3463435 20.7817 4.1287217 -6.855086 -4.9383507 9.774697 9.480155 15.466023 26.62091 1.3391657 -4.6590967 -4.9167914 10.771029 8.066651 3.0625532 5.079064 2.0096726 -11.223707 -8.993909 14.003197 16.674194 7.3430905 -4.484287 3.5663574 -8.01402 15.391955 9.629268 -3.9545686 5.3416853 9.679187 -9.508631 2.9075224 5.4296513 -4.4118104 -0.5793598 21.213327 -6.1899476 -7.7603245 3.745007 -16.369314 11.08318 -37.714607 -4.0785303 -13.497732 -3.6110015 -5.7361436 6.08939 3.2923608 14.745795 -7.996034 -13.022153 4.518943 2.193101 31.750141 -7.5317645 -10.56154 -9.588322 4.3397036 -3.1838565 1.8288727 -10.140303 12.620043 6.1327195 2.1999817 -6.340541 -8.359997 15.264925 23.699171 8.1076145 4.567594 2.3908367 2.6721694 1.360894 15.978915 -24.056652 -16.597029 -11.745721 4.344728 -13.789479 -6.7000203 -9.01363 11.290847 -2.3226397 12.181865 -3.3636913 20.670366 -9.154489 -7.706561 2.8406274 13.696819 2.367364 18.19919 21.688704 -2.6492236 -12.304521 11.76318 -3.3755295 -5.980481 -1.2113106 -14.551403 1.3268881 23.00404 2.1176212 1.7617977 -13.068566 15.934875 5.4755187 22.728016 3.6013877 20.217867 -6.220002 10.479987 -18.391256 2.0739317 9.954532 7.1358867 10.31985	(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA.
1271002	0.12639813 5.953623 -3.3606172 -0.59505093 0.48174325 -1.7698009 -3.6020885 1.9063694 -3.4509747 1.413703 4.20346 -5.16031 4.3703966 6.9777036 1.665006 -2.2417848 1.5217569 2.6659234 -5.3377624 2.8299668 -2.7286181 -0.1566032 0.4474353 -4.714727 -0.808478 -0.8077414 -0.41824368 3.4690602 -2.886719 -4.083239 -1.2575576 -0.7799339 1.5445709 3.164575 1.7294967 3.008298 1.557179 1.549748 -0.21971843 -0.16839038 0.031025425 0.111230336 1.3683116 -3.4726932 -2.6737175 -0.8893712 4.748795 -1.9063444 -0.736551 -1.5030236 5.1248684 0.024498526 1.910256 3.5740623 -2.6285226 -2.2207682 -1.9049326 -5.0124693 -1.875612 -0.32575756 -1.9262131 0.94954777 -1.298031 2.9351103 -0.63065714 2.1621757 -1.38914 1.0045336 -0.91646886 -1.2031575 0.62729657 1.3878727 -2.5554552 -1.4421853 -0.92309123 -1.7378029 -4.358104 4.4382 6.7285895 5.6217065 3.5289388 -2.9906611 2.1096375 2.7798905 -1.5162618 0.6701321 1.4236687 -1.1824327 5.12457 -3.828797 -1.8352594 -2.5107021 0.6060252 0.045110412 -1.2822835 1.8711461 1.6421233 -0.91981286 -3.387503 0.40126276 -0.7827946 -3.7470365 -4.2016077 -0.77540874 2.4664226 1.1397226 3.0064516 -3.6221447 0.19120072 3.7113829 -2.4619591 -2.7950916 -5.5753713 -3.6494675 2.2290251 0.19569422 2.6783583 0.11744627 0.3810956 4.594236 2.945826 -2.657905 -4.9491596 -1.2219563 7.01117 -6.849598 5.724191 3.1574285 2.71444 3.930879 5.0887136 -3.0593238 -6.1912394 0.43654767 5.94597 0.820951 0.661427 -3.4697206 1.3953167 4.6835775 -1.4238324 1.0821329 0.7947128 2.4152074 6.435677 -1.7327034 -1.9288247 3.2056553 -3.5495758 1.0660943 4.8123984 -2.86424 -10.299813 0.8755956 -1.6796573 -2.651706 1.6944324 1.1356797 1.2513711 -5.8176594 0.6889244 0.6540806 -5.822856 0.045232147 5.0073056 -2.098215 6.216136 3.905901 -1.7283658 -1.9780629 -1.0327948 0.8577578 4.5267305 -0.874647 2.1843998 -1.8323596 3.6662536 -0.45923236 -1.9279574 2.8211377 3.7496696 -0.8065252 -2.8791492 -3.4591131 2.8593266 -2.9409778 -6.2686234 2.8763657 -0.5114038 -1.7786143 7.4951816 0.9848137 0.14793026 -1.4933926 -1.9229517 -0.33936304 3.4204593 -0.89275104 -0.13410573 0.008765273 1.687042 -6.6925874 1.6058614 1.106226 1.4719514 1.3672879 0.49395674 -5.0178685 4.6153045 1.1335821 -0.0032837614 6.259413 5.4651046 1.5944978 5.2931814 1.2958751 -0.97569704 2.3922925 -0.9801408 -1.9374189 2.2768407 -7.229243 -4.3702407 -2.5115407 -6.9468293 -0.1685096 4.3502016 -4.300361 0.94981277 -4.0907536 2.6240866 6.450442 2.9664252 -2.7279513 -1.3160256 -0.7294115 -1.5389717 0.05954577 1.3708543 -0.36162835 2.1015542 -6.2664733 -1.4387528 -0.47710744 -1.5393975 -1.3965607 3.3306878 0.73145074 -2.8469386 2.9317052 3.1242642 4.185912 2.6677868 -0.26644257 -2.2166283 0.27928802 3.724771 -2.5677986 -1.0739322 -6.389783 0.6697265 -2.872015 -7.1619377 0.8229614 -5.212566 0.16110173 0.49893308 0.96061254 2.1877928 3.5008512 1.2736928 -1.420005 1.1167594 5.561782 3.7167559 -3.6823926 3.8396683 5.7188516 1.2283438 -2.9620273 -5.682115 -5.310458 -5.1235566 5.2069793 3.5207222 -1.599468 2.2361188 0.06136857 2.9583871 0.50505936 0.11552317 0.7616944 4.565979 -1.6323179 3.2661705 -2.1981604 2.162321 1.525599 0.1136942 1.1514511	10058-F4 is a member of the class of thiazolidinones that is 2-sulfanylidene-1,3-thiazolidin-4-one which is substituted at position 5 by a (4-ethylphenyl)methylidene group. It is a cell permeable inhibitor of c-Myc-Max dimerization and exhibits antitumour effects in vivo. It downregulates c-Myc expression and upregulates CDK inhibitors, p21 and p27 resulting in the inhibition of proliferation, induction of apoptosis and cell cycle arrest in G0/G1 phase. It has a role as an apoptosis inducer and an antineoplastic agent. It is a thiazolidinone and an olefinic compound.
86289649	3.8214958 6.6149855 2.0700293 -6.1756964 -2.3386016 -4.4392896 -5.5660467 1.5715315 -9.044079 7.395865 11.094974 -5.179219 4.523506 1.0023223 1.0753175 -4.431325 4.393866 6.2800875 -9.8250885 1.5819322 -1.3774769 -1.4571489 0.24150541 -9.077673 -4.722823 5.9026475 2.0971127 11.223674 -4.215825 -6.2725334 -0.6904049 -6.361371 -3.0496166 4.7370653 12.571618 6.5026875 -0.5889503 9.488265 -0.6023145 6.4527225 1.600845 -9.305158 -1.3530887 -1.5284383 -8.181522 3.5609763 -0.43389416 1.6289994 -3.1950788 3.6202958 8.311655 4.947928 7.824864 6.265355 2.6947622 -5.67505 -1.3195926 0.11301762 0.18171865 -4.058275 0.7355264 -8.501189 -1.7550298 11.13365 3.7380428 0.9292023 2.0142267 -0.81202793 5.342555 -9.296909 4.180331 -1.5439914 -4.244431 0.9813951 -1.7910438 2.8716025 -2.6205952 7.1801076 4.0482597 1.5504047 -3.6086836 0.29345536 2.0778162 9.379479 1.8397534 -0.16666067 -1.6599431 0.33424637 9.237582 -7.942307 1.9505591 4.153721 8.098009 -2.8180585 -2.7710595 -0.94681036 -0.4150398 1.3200657 2.286044 3.9009624 4.1189256 1.0239553 -5.3257847 -1.0761304 -8.203496 5.6596656 -0.2534703 -0.098340556 5.1374636 6.8471627 -4.746265 1.9843147 -11.1585865 -4.4644604 -1.0261074 2.1457164 -6.1567936 6.112081 6.2326307 8.778815 13.7733135 -0.11127902 3.324722 0.8154654 8.190253 -18.012825 8.261454 12.927261 -4.306427 9.786518 9.879609 -8.30068 -4.123668 1.9498084 7.333061 -3.883799 4.0533566 -0.0932665 11.700502 3.7429202 -3.17801 0.44702312 2.8188486 4.9718957 8.099905 -14.6159725 -3.3146641 9.161136 -7.9657454 -1.3246697 -1.5154166 -1.984624 -10.3211355 1.9107742 -2.2683403 1.4267948 0.6792916 7.9508023 13.52737 -2.8946974 -11.211373 6.1159954 -1.6220996 -5.5025907 8.970411 0.18268095 1.2078025 10.057833 -3.938907 5.9947925 0.819466 6.5224175 -0.49842486 3.7339728 -0.17688867 1.5326779 10.746714 2.756158 -6.1323395 -5.6161175 1.2529206 3.1378727 -3.7085643 0.1913425 6.9047875 2.0646348 -4.2167487 -0.8295802 4.065403 7.3207617 1.7292749 11.277815 0.06486503 -1.5635048 1.4630617 5.276905 5.7932897 4.351247 5.5482907 2.402861 -1.5087562 1.8492564 2.6946409 0.7025445 2.7264433 -5.6691194 1.0029486 -4.0303073 2.974134 -2.04846 -4.5259185 2.6768696 6.666572 -9.52097 4.2810473 -4.603221 -0.067974955 -7.012906 5.971982 -3.6799963 -3.347236 9.1439705 -6.15133 4.128124 -16.11369 4.348541 -6.6382957 -1.7674152 -5.2256045 4.777668 4.2028933 1.399178 -1.4189209 -5.235457 3.168451 0.41487393 10.24549 -3.5371394 -6.6265087 -5.2087755 -2.1756876 -1.5284033 1.5432894 -2.5364575 0.00030700862 4.430586 -1.4795649 0.9425301 -4.263042 11.857684 8.805257 1.0519981 -1.4510424 2.3413599 4.100253 -4.956476 9.847688 -3.1530778 -8.274175 -6.203205 4.600708 -4.940215 -3.947462 -3.6718936 2.1611931 2.3224902 5.3718452 -4.0279016 8.443658 -2.704656 -5.5959964 -2.1590858 1.235671 3.257334 -2.2223105 12.115989 0.058967337 1.557241 6.7766566 -5.253773 -7.062334 5.9483905 -3.5494452 0.60045403 7.3650336 7.5257034 1.4074229 -4.8402395 6.6745644 7.625854 5.8015065 2.393099 4.484144 -1.1820897 3.9687767 -1.1191164 2.9702797 1.5842098 1.4135821 1.8958262	(5Z,11Z,14Z,17Z)-icosatetraenoate is an icosatetraenoate that is the conjugate base of (5Z,11Z,14Z,17Z)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,11Z,14Z,17Z)-icosatetraenoic acid.
45266795	-1.58606 13.785039 3.9122787 -11.968372 2.1815786 -30.592806 -6.07236 2.7523892 4.027115 7.218145 11.327534 -22.090612 -8.799075 18.83923 7.770022 -7.1491246 3.8183138 -3.404101 -45.26968 18.907173 -18.903154 -21.489187 -9.913854 -24.767775 -19.505743 10.96392 -0.19028741 28.013979 -7.0650835 -13.292575 7.893265 -8.749408 -1.2991018 21.260128 30.106953 7.255479 -13.86824 30.840475 -6.204004 5.221229 -13.933868 -1.106031 -7.1097474 -8.530002 -12.046268 -12.352134 -2.301596 3.8650541 2.6072626 35.213768 19.458048 -1.8596312 18.504166 8.652994 22.535957 -6.0929956 -2.642443 6.798562 -10.841286 -7.7924747 -0.7189448 -25.126822 -0.30448258 31.89065 3.9484596 -4.061677 5.801044 4.3812613 6.41274 -8.749 -5.553925 3.0004284 -19.096285 17.252586 -2.5426176 -6.657685 -25.332346 26.90862 3.4320474 15.066045 -23.67337 -8.353816 -2.3286605 11.449057 10.327219 -8.415032 12.144451 2.1626444 34.31016 -11.862007 -3.3281264 6.8075614 7.921704 1.0787914 0.6427457 -1.6806934 8.247393 4.212759 8.887044 3.5280018 17.84238 0.04470527 -22.383646 -5.225092 3.1585395 15.501108 1.6450528 -7.435187 2.2967365 21.71969 -15.2922125 8.056516 -15.676127 -3.358866 21.559752 -12.270932 -2.5912387 12.580114 21.310812 17.355906 25.233738 12.058051 -22.039831 -3.1886015 16.76453 -48.559383 32.09446 22.125305 -16.289303 14.914248 19.774374 -6.2972407 -23.412355 28.284164 32.21284 3.6142027 8.921254 2.6813657 32.38376 14.84346 -22.549946 -0.010097012 -3.027915 8.203233 40.311142 -32.337906 -12.572496 29.216265 -25.17097 5.6591864 14.55726 2.6060781 -25.287357 11.603917 -9.214463 12.734688 27.63226 24.754791 40.550556 -9.750802 -34.951054 4.5480957 -16.11509 -11.206865 20.86749 -1.633924 44.56342 25.38582 -23.545702 7.6816206 17.614475 29.166187 6.5929036 1.0945652 -7.579697 -5.7092113 31.693369 22.854853 -24.593739 -24.83294 -6.018476 6.8028507 -19.062334 0.056981012 14.806055 -0.2538458 -6.9906697 -1.3991965 13.021913 13.608782 8.819505 19.517601 -0.97149533 3.5407493 4.1863303 5.026912 3.566982 5.1733913 10.227851 5.3368797 -5.2520847 -3.6463788 11.839177 23.062887 11.851061 -10.752051 -3.6051726 3.1254318 3.0888133 11.96604 -4.604705 -6.601521 -3.192563 -17.42629 -8.408922 9.725129 -11.745073 2.4055953 14.6881075 -14.329295 -3.872482 -3.0768764 -6.3991733 14.5174265 -33.705723 -8.099423 -13.295292 5.3263373 -2.1870506 14.7602625 3.718927 13.318158 -3.0728967 -10.882798 2.0494416 1.7900388 24.898483 -1.6691867 -22.545973 -6.4415936 -6.1363773 -3.425225 6.355282 -7.030557 15.204722 5.810592 5.6749516 -14.5444 -10.012022 2.5084572 7.894962 4.1018887 -3.7546937 9.783622 3.9108853 6.3808475 6.573803 -26.48285 -13.822865 1.8803744 -10.407768 -11.998363 -3.5946615 -4.8362474 9.105852 -3.2478714 3.3743677 -1.9835619 18.757654 -3.807594 -1.6252676 -12.559777 0.2644763 2.8633556 26.478895 19.563202 -3.8634863 -10.153774 18.67797 1.1766332 -14.16323 -9.187364 -10.120839 9.1195345 25.31122 -5.3203597 -1.1593134 -5.008109 21.823938 5.585028 13.148901 -1.8074154 32.87241 -9.942338 6.4897943 -30.23839 -0.8750208 -6.144803 9.589593 16.803791	4-(18,20-dihydroxy-26-methoxy-25-methyloctacosyl)phenyl 3,6-di-O-methyl-beta-D-Glc-(1->4)-2,3-di-O-methyl-alpha-L-Rha-(1->2)-3-O-methyl-alpha-L-Rha is a lipooligosaccharide consisting of a phenolic phthiocerol core linked to the trisaccharide 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose. It has a role as an epitope. It derives from a phenolic phthiocerol.
7172	-2.0430787 2.8376203 -0.5990353 -2.6553793 1.6445167 -3.0001643 -3.5227988 1.6691537 -3.9565487 0.85618603 4.3815136 -3.64968 1.5040075 2.6029973 2.5727425 -0.05158727 -0.1397152 -0.0860832 -6.058225 2.402347 -3.0031664 -3.5262916 -0.48237038 -4.243653 -0.1666812 0.5865276 0.8697185 3.6538944 -1.8393561 -3.0677156 0.4193436 -2.1070755 0.53335005 2.5462203 0.42588726 3.890476 0.7814163 2.0414455 -1.1312633 0.25362146 -2.326904 0.37851113 0.41621977 -2.0402157 -0.82454425 -1.4564834 4.1316643 -1.0513564 -0.3757832 4.8704033 3.827773 1.6445234 1.1879312 0.43797135 -0.6170226 -0.11213737 -0.100626945 -0.39027488 -1.0629058 -0.75396323 -1.7259448 -0.6975338 1.6765206 1.3686289 0.28602138 0.36004344 0.35046494 -1.0887724 -1.3308455 1.6913606 0.9617543 2.9424198 -1.1609974 1.8945713 -1.9317251 -0.42388517 -2.4509504 3.190985 3.227906 4.3125625 -0.34782493 -1.5879588 0.39166328 0.3702847 0.08833246 -2.5105703 1.6025016 -0.96691275 5.6653624 -0.32547843 -1.1361325 -3.8791006 -0.14145198 1.8676947 1.2234234 1.9288538 -0.1152411 0.29999027 -3.6697423 0.9473535 0.921988 -2.241184 -3.9242096 -2.6037078 2.578549 0.3272642 -1.7467346 -1.535646 0.74829096 0.8258647 -2.5454078 -4.216135 -3.1838207 -0.60232615 3.832854 -2.3038723 2.0951216 0.8700708 -0.8785792 2.816932 0.25163597 0.14651948 -3.0554445 -0.88139844 3.6915934 -3.5335348 2.2473712 3.8484113 -0.999885 1.3655535 2.9279194 0.31756634 -4.153226 1.0995286 2.5862997 0.2904396 -2.9284153 -2.2967255 3.1196587 1.2310308 -2.1131778 -0.9427961 -0.19578718 2.2660663 5.452703 -5.43234 -0.48572895 1.4246275 -4.2516556 1.514287 3.7846599 -1.9406787 -6.539921 2.497392 -0.6958935 0.2966092 2.8100457 0.98455054 0.35771275 -4.2591724 -0.70080125 -0.737296 -1.6168748 -2.8613982 3.863731 -0.15593301 5.3455153 2.6132925 -0.6792472 -2.42951 -1.0183148 0.6008235 3.2329917 -1.185161 0.56565684 -1.2920334 3.373404 0.4944855 -4.472812 -1.7619934 2.9923332 -1.0120759 -3.520304 0.33526367 2.4795413 0.5883802 -2.5454702 0.69579333 -0.44838527 1.218964 3.0347812 0.36243838 -0.7484583 -1.310151 -2.313939 -0.17402463 2.2645 0.48429665 0.3120326 -0.85807735 0.5187391 -4.2959127 2.209061 1.8020506 0.48886102 -1.40055 -0.71385235 -0.36269796 2.9295325 1.3056659 0.531273 2.8289576 0.582952 0.046411842 1.2534088 1.6315446 -2.3214653 2.486512 0.015103072 -2.0495434 1.7484992 -3.6874743 -2.6916535 -0.8567683 -5.071892 0.18782926 3.074711 0.12776941 -0.8826707 0.31887335 0.4228748 4.8216352 -0.11566025 -1.7331169 -0.16816798 -0.45249507 -0.90312344 0.6528483 0.39827022 -1.1858525 0.46405038 -0.36718172 0.4426198 -1.3702049 1.804326 -0.8930231 -0.6028304 -0.51452726 -2.140498 2.7505662 1.197693 3.9555688 1.8114823 1.0717114 -3.2383626 -1.0455222 2.184599 -2.5994024 -0.11203015 -1.7245909 0.087244384 -1.5213716 -2.430694 0.46805117 -2.564384 0.5368749 1.0233539 0.66030973 2.4108052 1.527077 1.3398913 -1.4430664 -1.7448883 2.8909488 5.908592 -1.8315607 1.5676727 1.8179532 1.2659276 0.4668903 -4.075866 -4.3080354 -2.304566 3.80361 4.405241 -1.4958433 1.3876073 1.1659852 4.0099263 -0.1715527 1.8864396 0.3468431 4.0769477 -2.5705662 -0.3687786 -4.293688 0.44936574 0.22285049 1.0646749 2.1215897	Synephrine is a phenethylamine alkaloid that is 4-(2-aminoethyl)phenol substituted by a hydroxy group at position 1 and a methyl group at the amino nitrogen. It has a role as a plant metabolite and an alpha-adrenergic agonist. It is a phenethylamine alkaloid, a member of phenols and a member of ethanolamines. It is a conjugate base of a synephrinium.
15817745	-0.72243446 12.350632 -3.7439044 -6.113752 17.252657 -16.006882 -19.335197 9.093119 -15.315744 8.0437565 19.848013 -18.843626 4.0617385 32.8024 13.851626 -13.467447 2.2063563 6.2991586 -25.49102 8.303695 -5.7010994 -5.4741974 -6.5662813 -11.63821 -1.1267842 6.933317 -8.271009 20.863045 -5.465117 -22.163277 -4.43387 -11.831135 6.961985 0.94861597 4.3285294 11.346654 6.9263926 16.746727 -0.9888581 0.36560196 -8.657968 -3.3719234 5.3993196 -6.736025 -13.874934 1.9543451 19.817335 -11.083836 2.0742474 -8.807268 14.701174 -5.2436314 14.963173 3.5904956 -4.778714 -9.098665 -13.329906 -10.064112 -10.774282 -6.2896852 4.0248756 -2.7965236 -3.8372579 5.687719 0.6563152 9.365166 -9.068752 -4.5028033 -8.222732 -1.7123349 1.8874202 -0.53992355 -2.6014588 1.7064581 -1.0888981 -0.5646255 -16.34836 17.596466 16.171974 19.151325 11.716812 -5.4590087 2.580282 7.7641807 -8.857588 1.1365378 6.58601 -9.350139 21.093163 -4.446438 -8.144256 -13.375925 10.342802 -5.5995502 -1.8159771 8.116347 -0.75481296 4.3302 -14.949034 7.3249817 -4.230687 -8.526171 -9.279473 0.9191457 -6.7803316 9.367651 7.5180826 -12.91853 13.28181 12.458166 -8.33572 -3.062502 -21.58761 -15.242415 18.763113 4.483983 6.1240034 4.75684 2.9873166 22.748692 16.383621 -7.5981545 -10.683057 7.262992 22.402058 -39.795612 19.515787 19.277925 3.9512568 12.13352 13.536792 -11.295049 -18.068853 2.6294436 19.157751 13.553949 -1.5241976 -16.392084 7.685978 11.923344 -8.798781 11.789026 13.813992 6.9271894 30.5084 -14.25698 -6.072743 11.401714 -17.975351 0.99952155 26.100487 -18.206728 -37.90505 4.6599426 -11.221943 0.22794744 -0.6423802 4.297876 16.474586 -16.181751 2.5583699 9.684231 -14.500299 -11.214255 19.083803 -1.8749685 21.930656 16.537952 -1.4928546 -1.5782121 7.6654296 8.277633 15.021305 3.2628303 9.540305 -2.5367544 20.659151 -3.46417 -20.666124 -2.7664983 16.479551 1.6958146 -16.807264 -24.150211 13.5167055 -2.140294 -30.688799 10.279331 -8.322022 1.3061266 33.25364 4.6035204 -5.182535 -4.8825293 -7.8387575 -3.5042245 5.377115 1.1328807 2.769587 2.7514486 9.093013 -25.463223 2.724511 -1.2729771 10.896221 3.0535998 3.0348186 -17.064426 18.167793 0.73867846 -5.197959 18.64861 8.26668 1.5518546 7.099511 4.639862 -0.6937523 9.200846 -0.0038394406 -9.812435 10.311226 -15.47454 -16.235054 -14.783326 -19.433878 -4.3866982 4.962921 -13.701029 11.924321 -3.9041471 13.429582 19.793173 11.59607 -6.511636 -0.17732555 -5.9730473 -3.384811 -0.19651583 -9.203298 -4.2684855 -1.5969146 -21.08585 -13.649003 -1.3923359 -0.056988776 2.33596 12.427423 1.7501528 -13.052116 9.1017 4.8793373 29.940163 17.568989 -2.4305978 -6.716754 -2.2709024 12.159479 -5.7139845 -10.938806 -29.502539 5.9197693 -12.368019 -18.040018 -0.4997146 -6.5048165 0.36419755 -2.5322807 3.6721601 6.7589064 9.3267975 1.8289741 -9.109861 11.41924 28.199215 17.14472 -2.1705573 6.170333 19.196947 -0.92716986 -10.740845 -17.99174 -12.620966 -15.638363 16.057869 9.966703 -0.7793283 13.372496 -2.1701784 9.993499 3.2649174 8.842202 13.5681305 15.122546 -8.838947 17.72407 -10.275215 -1.1938549 13.18103 9.065888 8.160692	YoYo-1 is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a YoYo-1(4+).
6442842	-1.4060268 6.7858567 -2.6743267 -2.4387856 -2.0914314 -5.83436 -9.678643 0.0053843707 -3.138393 4.792113 6.846485 -3.16444 -0.07174721 8.540684 0.2772494 -1.3889399 11.574574 -1.2959659 -11.521518 4.4161077 -6.9072533 -2.575651 2.4945235 -7.9357977 -4.3506002 -1.5073735 0.38424534 11.533067 1.1508412 -3.9069448 -4.6037316 2.1710372 4.6844645 6.6134353 1.5583944 4.190199 6.84833 2.062902 -1.6833352 -0.6760653 -4.82801 2.4082797 5.711814 -8.554664 -6.448876 -4.940705 5.9414744 -4.5992265 -0.2893851 0.6244795 9.819472 1.2722353 6.63078 2.5406394 -0.7327423 5.198672 -1.6032101 -7.3468046 -6.147443 -2.1285512 3.2501137 -0.9619353 -1.795448 5.6434994 -1.60097 3.5838256 1.9432778 2.8256295 3.3461819 2.7536495 -1.9687996 8.610507 -6.4339824 -0.23980694 -3.7232647 -4.290466 -3.3841703 7.360106 9.386685 5.2490993 4.477526 -2.7513638 0.42894572 1.2257385 0.7030182 -5.0972943 1.9202999 -0.8275666 12.057471 -1.5427947 -4.227203 -10.317118 2.7685454 2.207563 -2.0022106 1.8918238 3.3700194 -0.07881489 -6.9624047 0.9422247 3.8613675 -6.685959 -3.2990837 -3.8327174 0.7655393 5.521698 -0.97401017 -3.0995548 0.5656434 6.428387 -4.372134 -1.8719499 -3.8246791 -5.0392737 0.9426958 -6.553851 -1.2593522 1.8661373 1.5686744 5.3495517 4.9323077 -4.1844187 -4.635066 -3.2261572 6.8554707 -11.559623 10.349387 5.97533 0.70242804 5.8689904 7.7452703 -2.8279762 -12.328819 7.2511625 10.288153 8.022397 -2.81051 -3.9135761 4.4674864 5.841549 -2.3716555 2.1256557 0.31490195 8.001441 11.76719 -16.967146 -5.403088 5.0185924 -7.9524713 1.894527 4.637904 -9.499375 -10.532937 5.977293 -0.523583 -1.5549134 5.346881 5.427277 3.0319004 -9.332432 -4.265276 -0.13972032 -3.0377889 -3.7946668 -2.9425015 -2.531425 16.336554 4.62365 -7.272971 -3.049295 -1.7773052 1.4378207 9.811268 1.0616431 6.133972 -10.331093 7.4505863 0.24558434 -4.88864 1.8330411 10.020449 2.1832528 -7.0216184 -4.1762013 6.447359 1.6679618 -13.697231 4.8349166 2.510756 1.8386126 12.242557 2.3112476 1.6604252 -7.976157 -2.068961 -4.3913784 7.023753 -2.6381466 -1.8677337 4.5158954 0.6173287 -4.6030297 1.4857067 5.736901 -0.3322609 1.5957702 0.05826266 -3.1829238 8.827664 3.2157369 -4.602505 8.82719 2.275303 -0.12181363 8.59552 2.1967826 -4.7909384 3.5479035 -0.45640475 -1.0565965 5.7578278 -7.258361 -9.705133 -3.5134037 -9.784952 -0.11272938 5.5345106 -1.2375834 3.4263127 -1.4760852 6.588532 15.537222 2.8277073 -5.174084 -2.1677425 3.387056 -1.5578204 0.1606333 -1.7247616 -3.001943 -0.041348264 -1.722484 -5.644713 5.467522 -3.617066 -4.584417 6.3357553 3.5366902 -9.016128 0.13608564 1.3684919 6.8425617 5.7024 -3.6464143 -5.3636 2.2772975 6.7957625 -6.4823685 2.603864 -6.4345493 -4.225795 -1.6674454 -6.1863914 1.5274848 -7.0314546 -4.878749 0.09399712 1.3283004 0.5033155 0.36354685 3.0537546 -1.5730019 6.9469385 10.578763 14.7368765 -3.725538 1.0509411 5.1427736 -2.4645548 -2.2888467 -13.296967 -4.055755 -9.59503 6.0900025 1.3722596 -0.2834109 -0.587682 -5.3215494 4.0674233 3.2111225 6.443341 4.8369803 9.251894 -1.9917276 4.6507864 -8.639771 4.1745005 7.7753506 2.452555 6.464388	Bifenthrin is a carboxylic ester obtained by formal condensation of cis-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarboxylic acid and [(2-methyl-1,1'-biphenyl)-3-yl]methanol. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It is an organochlorine compound, an organofluorine compound and a cyclopropanecarboxylate ester. It derives from a cis-chrysanthemic acid.
6441558	16.123878 4.9276648 6.587161 -14.698626 -18.663166 -13.536567 -12.63161 5.405649 -15.300092 26.083858 30.065735 -9.110549 20.567537 13.302843 11.278402 -14.846607 30.874119 0.76472145 -28.737347 3.4435675 -4.3085637 -14.354643 -3.2161298 -25.062603 -23.587645 -1.3453263 23.193872 44.23548 -13.081944 -15.999297 -5.0928736 3.3832476 -2.2372534 14.136702 30.917437 14.801391 14.897476 -0.01181069 1.740167 9.301292 11.084307 -3.7704842 3.1798437 -11.059209 -4.472424 10.399877 3.3949745 -5.1154995 -3.445868 -1.07092 17.096424 5.357832 7.2572036 6.2648 2.217371 8.158374 -7.290003 3.277605 5.500537 -13.5274935 15.450955 -11.251962 2.7807496 22.339327 -1.7868764 2.3231091 11.170822 2.5144174 15.751888 -15.602461 14.281149 7.1051283 -28.582138 5.9326634 -6.8630266 0.53719324 -23.363459 13.682203 12.723534 8.586577 -10.372462 6.9551444 2.7997134 24.265213 3.128037 -6.77613 -7.1260643 -7.1069884 19.173754 -3.73624 1.7239298 -1.8934772 15.933629 7.304102 -2.2876809 6.590227 3.1715367 4.348956 -2.3501806 5.6411705 12.722306 -1.9011414 -4.121118 -3.6730587 -5.919983 10.917439 -12.571419 7.5166626 13.239326 14.444513 -11.613033 -2.1366158 -31.688816 -22.766636 -5.2352123 -6.585993 -13.899049 17.166677 9.518654 23.87833 15.89902 -4.026227 22.47857 1.8200598 6.5582952 -30.071516 17.80143 18.603743 -7.2463074 20.818464 7.1786437 -10.0237 -20.066645 8.27531 9.719732 -10.210044 -3.7763114 2.4629114 30.197107 12.392063 -12.028978 -1.3264079 8.706211 15.25755 17.711596 -47.809544 -14.644706 12.751202 -13.608806 -4.9109144 -13.485601 -9.460995 -22.566605 20.073252 11.050062 -10.579874 -12.835381 18.606468 26.747885 -8.4128275 -12.920488 19.442331 1.2671102 -15.818997 3.290019 9.249735 8.421415 28.442665 -12.140009 -3.2940676 2.7258842 33.777973 -5.9381046 12.774936 -8.181444 -4.0138683 23.95581 17.38435 -10.270989 -4.4173155 14.289702 -7.9662704 -19.306166 -2.1835806 3.4238448 1.2383561 -17.48005 2.7605195 -4.782305 3.1433997 8.998576 16.90443 10.956665 -10.409498 23.55556 21.173977 19.762842 -13.344971 13.240277 11.498487 8.270614 5.121113 2.0087605 2.0936148 -10.549534 -5.6576605 3.7783427 -15.453464 15.34462 -10.291079 3.0615683 10.981027 9.668392 -6.19173 9.83598 -1.0541222 2.2347925 -7.1413174 10.352659 4.726957 5.285724 12.094459 -11.8335905 2.766199 -20.129492 8.593109 -8.6873255 7.8680353 5.2659297 13.352134 3.9518523 12.615847 3.3159983 -7.4804626 2.8966146 -9.470952 -2.5700877 -13.91336 -11.858759 -24.531975 -7.937627 7.34771 4.6676445 -13.617923 0.06974365 20.382032 -9.461202 0.19952658 -13.624828 11.764966 6.7092013 15.584464 6.448034 7.644908 -3.7518904 -11.054385 9.605764 -1.2420075 -7.252531 -3.424306 1.0904037 -3.400284 -12.936305 -8.450753 -4.7557745 12.920279 22.189419 4.347684 13.778332 -4.1022525 -6.9650707 -11.671903 3.104294 8.282505 -3.130282 7.971931 -7.6997375 18.241526 4.7696605 -2.350124 -28.797945 23.439445 -18.33496 0.35312867 6.6456876 4.160722 -7.603328 -2.1486688 16.490826 20.498243 16.297333 10.553648 9.237182 -3.0526397 -9.715712 -13.5189495 -1.6981418 18.063074 10.316363 3.646306	Bacterioruberin is a C50 carotenoid that is a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a biological pigment and a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a tetrol.
53355018	0.07913801 3.096383 -4.040569 -5.534659 -4.4942107 -8.3409 -6.183614 4.7248683 0.91494507 5.065574 10.278002 -10.5476465 0.50258344 15.181213 8.811948 -4.455449 12.492388 -0.89173466 -18.335196 -0.113918185 -2.7830071 -12.058438 -2.8379917 -7.73946 -0.7793784 -1.6332474 1.1098377 17.197159 -4.0965834 -5.578039 -1.1406788 -1.8707622 5.685525 4.5284343 7.313806 5.069217 1.0917618 4.4201083 0.56151557 -3.7833776 2.2481084 0.06804523 1.4162853 -12.917871 -0.8699775 -0.7119168 6.587475 -2.9244037 3.2288477 9.88724 7.5288944 -3.5770757 8.24779 9.501549 1.5024441 4.1188416 -8.402392 -4.8775883 -3.8784642 -4.607071 2.6709714 -5.8474274 -2.0735207 8.445934 -3.8903403 -0.5958687 4.3016334 3.6627977 2.2926278 3.1234567 3.4503827 -1.2300967 -7.6143603 0.8056772 -1.4885602 -4.7720876 -8.629416 12.990337 10.64822 4.759307 -2.3551362 -4.35079 -2.259829 3.9707105 1.8808436 -1.6848507 0.25050515 -5.125916 11.69487 -4.3949428 -0.1376422 -5.1489053 2.611705 -1.1440836 1.4122626 2.848953 3.7865756 2.579342 -3.778052 -2.2809353 1.0480318 -11.167413 -11.910424 -3.5775895 5.336953 5.955895 -0.49778473 -4.438543 4.3570004 -0.019650877 -7.2139497 1.9793992 -5.5014443 -1.9487498 7.0865293 -8.364418 -1.3437937 -1.1880479 7.340755 15.705355 8.576683 1.9810977 0.022744805 -1.252177 9.441337 -14.335057 10.145776 7.97314 -6.792749 8.401791 5.1886134 1.2746257 -12.955839 5.428558 17.09958 4.780647 -1.9849687 -0.6365639 12.006674 14.544298 -7.7227335 -3.8315673 -3.2617996 9.851824 10.875924 -15.378086 -3.7334745 2.1774783 -13.188303 -0.43700415 2.8916373 -3.1661096 -21.269096 6.3101625 -0.78238463 -0.53833205 8.456675 7.056512 8.022048 -11.114162 -9.647187 3.5767233 -1.9104538 -10.255781 6.140257 -2.3730018 12.010384 9.885813 -7.265588 -4.709855 1.9710648 10.527401 5.019559 0.032573715 -3.7658317 -2.1287277 7.450534 6.4163823 -5.4821124 1.3681593 3.4107482 -1.9436842 -13.078932 -4.0371003 7.1613464 -0.8970479 -9.5286255 4.279143 1.6462176 3.3372192 6.3702755 5.580018 1.8090464 -1.1378422 -2.819191 -0.27712494 8.135592 -2.486983 -1.2359898 0.99495685 2.4674425 -6.659842 4.225707 7.2972045 -1.6726214 -0.6139381 2.5444598 -5.2817025 5.9437 2.0185473 -5.7909584 7.5634346 -0.8011523 -6.9040637 5.5721984 1.2337042 1.9932224 2.8505585 0.78561616 -3.141759 2.0358398 -4.4469438 -8.134276 0.032605305 -9.360086 -0.63535297 5.0086565 -1.9808538 3.2746923 -2.4622107 5.8397307 8.601027 2.1504195 -4.0008082 -1.8862549 0.118555255 0.6355427 -1.452778 -3.9954102 -8.8875885 0.16273025 -3.7235315 -7.164044 -1.2202821 -0.32292283 0.4741876 3.6126091 1.6902478 -5.0561256 2.7319536 2.4734519 5.487734 2.4074705 1.2156901 -2.6931374 -1.6154709 6.6978197 -8.129728 0.73653984 -7.7189493 -2.2316918 -9.109103 -6.7889204 5.693084 -8.474152 3.3068023 1.5595996 2.5820923 4.191676 3.318883 3.8637853 -5.562941 1.3764267 14.678202 9.96025 1.2883664 3.3805988 7.8164907 2.1112845 -2.7226195 -16.983046 -0.7382569 -8.103893 5.6259613 6.788589 -6.8499107 -1.1319163 0.26543617 14.667477 6.5749454 6.3929973 1.7180748 13.079071 -0.21498394 -0.7834174 -9.998449 4.0727134 -0.9098482 4.455385 4.6266403	Cochinensoxanthone is a member of the class of pyranoxanthones that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 3, 5 and 10, geminal methyl groups at position 2 and a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 6. It has been isolated from the stems of Cratoxylum cochinchinense. It has a role as a metabolite and a plant metabolite. It is a member of pyranoxanthones, a member of phenols and a secondary alcohol.
52926302	4.2726655 9.731644 1.3448046 -7.5909057 3.904699 -8.400235 -1.9389651 8.409988 -4.423195 3.7335904 8.551152 -10.831679 0.32263434 -2.7579815 -2.5340173 -4.388227 -2.5287237 5.744257 -15.342829 2.6753476 -9.567005 -6.806023 -2.425116 -15.401914 -5.9848456 8.561736 -0.29676342 9.825724 -8.10785 -7.673038 1.2000809 -4.117161 -1.1810808 8.668024 9.67664 7.606291 -5.2542524 17.973652 -3.304014 6.291953 -5.0799036 -7.6053777 -3.409827 -5.107243 -13.4977 0.70663935 -1.4031401 3.3791945 -1.123543 7.8823285 10.560267 4.216606 5.951148 6.417998 7.840707 -8.513595 1.8959662 -1.0798244 -1.5972471 -6.651223 -2.1055698 -14.149542 5.9755683 17.717785 4.7749376 1.2892599 1.5842985 -2.963514 5.010567 0.59536755 0.40152052 0.5000725 -7.8917027 7.595486 -3.2736945 2.1669736 -3.6926417 8.400009 1.7636826 4.5459375 -9.069777 -3.30605 0.9222869 7.096671 1.8386388 -2.3624759 6.5172234 6.7436686 16.967094 -6.646575 0.84668684 5.613643 6.2035065 -1.4696177 -1.1756731 0.6359438 4.51598 -2.8364797 7.1964827 9.160569 9.448031 7.312543 -6.8358727 -2.6821284 -9.895893 3.2050612 2.6586442 1.6897086 3.1977699 11.853531 -6.7346444 3.4269786 -11.2477865 -0.88821286 4.396721 -0.8644898 -2.9371483 3.6416025 8.188008 10.889299 13.497734 4.7074003 -14.546146 -1.07559 5.5915074 -17.811539 12.537449 14.591931 0.4614564 8.200423 14.744827 -6.5687547 -6.893294 8.025725 12.252072 -2.6165369 5.133765 4.056841 18.88616 0.19719955 -7.718961 0.57585335 -0.36854938 6.5157475 17.739748 -19.40117 -5.8845067 17.395353 -11.707634 3.1395001 7.0905204 1.0696665 -9.97109 3.2310016 -6.705414 7.2162333 10.72008 16.223322 18.19504 -2.051356 -12.279612 1.3656659 -10.078479 -8.653308 10.167956 -1.5064126 12.7397585 9.957119 -7.2337594 8.085039 6.6533704 11.765567 1.1137946 -2.062392 -4.032692 -2.2362692 21.413425 6.9771137 -12.818108 -16.201904 0.9676788 0.738661 -7.772317 0.702066 10.394618 7.060422 -0.30201873 -0.1690593 7.5729713 8.863838 4.3709855 16.191502 -1.8484601 -2.451137 -1.444004 2.8765192 0.8805083 7.039364 3.397394 0.3680228 -11.8661585 -2.1645002 5.2269216 5.8755116 4.2863107 -7.010978 0.80764127 -0.36229363 0.9416166 3.496986 -3.4890287 -2.1205978 4.11915 -8.883446 -1.1275312 0.92410934 -8.556829 0.9216301 14.0945015 -4.093686 -5.4504256 5.555459 -6.033861 6.8948245 -23.335161 -0.10685262 -8.164771 1.0837736 -7.498966 8.756576 0.49582896 6.2436843 -7.5944405 -6.111603 0.9027366 -0.16971125 14.9273405 0.20576027 -6.160293 -0.2929416 1.207247 -2.709919 4.628787 -4.5807433 7.3562913 2.1329727 1.149203 -4.440922 -3.3431165 8.623726 7.2445445 0.32629168 0.130939 2.1541574 0.16999564 -1.8291245 6.394561 -13.845014 -6.713294 -2.6692302 1.841014 -7.270744 0.38002333 -6.0798283 9.831057 -1.9867706 3.0155587 -7.0253725 9.133901 -6.077807 -5.564891 -2.2771878 2.8590004 -0.77124816 6.6504736 15.161722 -5.635602 -10.205539 8.013366 -3.3177738 -3.7311969 -4.8460603 -5.200103 -2.7367046 13.057145 0.6564593 3.022746 -0.851609 8.088121 4.2297006 10.74485 -0.2894714 9.619191 -3.0420353 5.206486 -10.249311 2.5447378 0.8634264 6.275609 8.072519	Phosphatidylserine O-18:0/0:0 is a glycero-3-phosphoserine that is sn-glycero-3-phospho-L-serine substituted at position 1 by an octadecyl group. It has a role as a metabolite.
25077993	-2.0404994 22.887365 -2.449939 -28.585184 5.364202 -34.091015 -21.293495 13.48614 -19.720724 7.058871 20.03808 -27.838047 4.9099493 6.885554 2.2846735 -12.901292 5.600748 3.337314 -30.997744 19.26673 -29.767939 -9.233895 -15.930059 -26.485212 -10.055882 4.5414786 10.157223 23.77604 -16.790411 -23.159857 0.39228112 -9.228559 3.9918036 16.032375 9.243996 11.503683 5.0863094 11.095721 1.1570576 20.907124 -11.602733 -2.4775255 0.5619215 -3.0496373 -29.955153 -9.796639 12.970007 0.49039355 -8.032757 18.816868 23.082956 7.9230556 6.2775173 14.65101 9.726035 -6.4452324 6.5759735 -5.075017 -15.121292 -5.9826784 -4.2641582 -9.616391 18.016832 11.008445 -16.95765 15.248338 7.592884 7.1226115 -1.5108705 7.1707187 -1.2473495 20.59331 -22.354345 -1.2456973 -12.091575 -1.5539688 -19.192572 5.6461287 14.555517 32.49175 -18.178326 -15.741152 -5.2939944 22.745144 9.462495 -11.700177 13.504338 7.423196 30.882961 -6.1149955 -3.7670195 -7.1811447 -8.740084 12.108439 -4.779309 7.3097076 -4.2551885 -1.3416556 -25.378113 6.431511 0.41121137 -0.46768034 -24.70891 -16.341688 15.472427 -10.798139 -2.4732928 -10.529202 -3.5818844 26.342707 -20.350012 -22.79798 -19.554438 5.2248774 20.256907 -17.393995 15.427419 15.215823 12.723389 25.581766 11.3234625 -5.531975 -23.983982 -0.13867147 30.017694 -32.582058 37.98648 37.023743 7.667603 15.515301 41.187824 2.554747 -32.73643 27.929974 30.26236 -1.2008959 -6.8048615 -14.335973 33.942326 13.105402 -5.536036 -11.685182 11.845295 26.607279 38.01699 -36.031532 -4.8391275 20.073843 -34.449303 2.8595493 21.973644 -5.2419405 -30.328362 6.031618 -7.593163 -5.968788 23.885141 10.38039 22.285053 -23.764877 -26.93102 0.918688 -24.782305 -25.433758 13.208276 -29.363914 47.674984 13.120157 -14.064363 -7.013286 -17.12976 8.406913 18.819143 -1.6777886 5.21692 -19.64714 29.954012 26.503292 -36.839584 -32.621914 31.65317 -4.1376367 -16.549862 6.446973 27.934916 3.0227714 -15.901576 10.604855 5.194788 17.271082 42.164337 15.033865 5.636477 -18.346292 -20.97686 2.1490276 10.972438 4.061444 2.8824432 -6.702249 -2.117124 -35.56676 9.942035 17.03269 -1.6386455 0.7096949 18.098993 8.537089 23.300802 22.393276 5.598743 13.972141 8.727244 0.4976653 16.106655 16.40529 -23.387781 3.4413915 2.1818566 -3.1101606 11.73129 -15.6084385 -21.597178 -2.523953 -34.78539 2.2368605 4.5166397 -6.142271 -16.53074 6.1002164 -4.021367 12.051133 -14.692145 -9.960651 6.2271223 11.302992 9.918787 2.5503268 4.0228815 4.7713194 14.583044 -11.343978 -12.830074 -4.9500175 5.2016263 -16.171305 6.796533 0.09634154 -17.596727 14.987029 27.487371 21.681091 6.508544 9.864106 -19.394497 6.6309114 27.612751 -22.713762 7.162728 -14.933234 0.87795967 -17.017393 -18.10014 5.706735 -9.832558 -3.083034 2.319771 16.034203 20.806072 0.3856796 -4.4936423 -1.0538083 6.5091667 27.230669 38.73335 -19.696655 5.2429814 9.609616 -13.293992 -6.953728 -23.533575 -15.558016 -14.728414 19.739134 25.624245 -11.017432 6.582887 -0.3947062 16.25665 -9.46635 28.524982 -0.7644406 25.25859 -15.027526 -2.0830872 -21.274248 6.96774 0.1564292 11.388041 13.27033	Histrelin is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, 1-benzyl-D-histidyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the diacetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has a role as an antineoplastic agent and a gonadotropin releasing hormone agonist.
86295177	2.1426501 1.1469196 -4.8725667 0.34351614 -0.25699154 0.2963873 0.9044275 -0.68428564 -2.5996747 2.52116 -0.48310924 -0.029117964 -0.17239644 2.4407277 -0.8564144 -0.8859144 0.21571031 0.2308342 -1.0956657 2.9826417 0.13443896 -1.3731468 -1.8484269 1.5038122 -1.2334578 1.9170918 -1.7868038 -0.93467057 1.6382293 -3.1234932 1.4836528 1.204663 -1.7436912 4.8520737 3.996687 -1.7416905 -3.129573 1.8640757 -2.802883 -2.9256728 -2.2240174 0.28739837 2.1335146 1.626306 -2.569027 1.413613 1.7233963 -1.5888656 0.36417997 -0.74396104 -0.68355143 -1.7882583 2.9301362 -1.4615523 -0.5784316 2.2028573 0.08868086 0.57031286 -2.2030075 -2.0059326 1.4780581 -0.8227998 1.3601059 6.1897445 -2.208289 -0.19330908 -0.12465128 1.1687382 -1.8071685 -2.931054 -1.1033974 3.1857264 -4.557582 -3.3833532 0.24032015 -2.7019877 -4.3930106 0.9355726 3.2486892 1.7578423 0.091566645 -1.6418577 0.09957865 4.2902584 0.68610364 0.79479194 3.4712253 -0.36274803 4.4852037 -2.0898387 -2.2883663 0.009738386 -2.3195934 0.48526183 -4.018564 3.3217523 -0.9108635 -1.1416835 1.9890826 -0.15837938 4.443641 -6.6486907 -2.2121928 -0.8018328 2.9687095 0.94491065 -1.2578062 -2.145739 -2.8903282 3.60616 -2.4237244 -0.4248307 -3.2027102 -2.5920317 2.3104177 -0.3609624 2.793673 0.53671986 -1.9386866 2.5380893 2.0714118 -1.5608927 -0.86800057 2.2148404 3.1027222 -6.386201 4.9880753 0.4498127 -0.09706742 4.4063625 2.14693 -1.7627509 -5.3299685 2.7275755 4.2453146 -1.623785 3.8450484 -0.12525423 1.0702928 1.4540116 -2.836744 1.2293615 1.0686744 -0.45656782 1.9367607 2.0214157 -1.5329788 5.101748 -4.4457264 1.3281159 0.13653326 -0.8841004 -0.43816808 0.27603602 -1.696634 -3.2659688 2.5508687 0.7293176 2.072243 -4.830363 -0.23953113 -0.36758494 -6.4928064 1.4302871 -1.2597344 -1.6104131 3.6808534 3.241241 0.3380873 -0.4891356 -0.18679973 3.2363935 2.0022001 1.6597993 0.26631746 -1.3673339 1.8599813 3.3305295 -2.3690953 0.27353317 -0.9459897 1.3811982 -1.0134853 -1.8155689 0.3895275 -2.2316785 -0.16061068 1.2353164 0.89097375 -0.85340834 5.3589535 1.7024097 1.5416114 1.0510699 0.12975514 -0.45938468 1.5077592 1.6001279 -0.5605525 1.0256598 2.7789445 -2.1780658 2.572178 0.48152336 2.371771 -0.012904927 0.058455832 -0.0047035664 -2.076329 0.43852887 2.1832101 -0.034176886 2.5349693 -0.40369648 2.4656167 3.7652776 0.4464088 0.48056203 -2.1797774 0.3437424 3.0343413 -1.7928387 1.5102168 -1.2876239 -1.7261138 -3.1327343 -2.2238872 -1.3787545 -2.0525615 0.39501786 2.1959395 -1.2473106 0.9341155 -0.06389886 0.5165489 1.6400745 -1.5069712 -0.64181536 -1.2378277 -0.5874878 2.0870533 -2.5535507 -0.31007946 -0.09485263 -3.2282891 0.02122475 0.41688496 1.3772376 -0.0067730993 0.10192382 2.6691144 2.4363697 -1.1523955 3.6409667 0.62574625 2.581849 3.6976187 -0.8621495 0.74335027 -2.6979394 -1.0831249 0.51348025 -4.1031504 -1.8293312 -0.23301113 -2.011552 0.7199892 1.0082691 4.6247067 2.1120398 -2.5125816 -0.4047649 0.7188957 1.5324988 0.87670904 -3.9161136 -0.60086155 1.036228 -2.8409052 -3.5185342 -1.2813697 -2.2520223 -1.1997025 1.2240165 -0.3878764 -2.173947 0.5529803 1.264517 0.7276234 0.8107325 0.89837116 -4.3148932 2.613105 -0.46852678 -0.7458937 -5.5668945 -0.057273544 2.6048062 3.2275712 -0.2711087	Thiocyclam(1+) is an organic cation resulting from the protonation of the amino group of thiocyclam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a thiocyclam.
439924	-0.39986446 5.6958017 0.30678627 -1.5224478 2.477607 -10.2027855 -2.1043255 2.3440423 2.1620824 3.3960164 1.4283545 -4.6196704 -3.3001854 4.2164826 2.5927544 -4.105994 2.4063973 -2.9514096 -11.45949 5.124897 -2.101401 -5.7984614 -6.1295624 -2.8524587 -1.8237162 1.612652 -0.81044793 2.6551747 0.53731596 -6.0858436 -0.15736353 -1.6632231 2.924309 3.120693 5.8274207 0.4362983 -0.97558784 4.443647 1.7911124 0.59115523 -6.523815 2.925139 -0.43298033 -0.55219996 -2.8037221 0.9666561 1.6410683 0.6428802 -2.572951 4.8411117 5.0472927 -2.280909 3.837331 1.4041619 4.6028905 -0.5290419 -4.1197624 -0.5512064 -3.60526 -0.6584754 3.209626 -2.9001896 0.21400812 0.7257068 -3.9150517 2.7570333 -0.21373107 1.0142026 -3.145698 -1.2643062 1.0231565 2.5057936 -5.4668546 0.2328949 -1.4729776 -2.6911798 -7.5680976 3.157655 -0.13116144 4.0377884 -0.7908492 -4.9032197 -2.965877 1.1235632 -0.38800433 -0.40717313 3.8496478 0.95193285 2.5473707 -0.28261632 -1.8279254 -1.8221459 0.061052624 1.4855299 -0.47829187 -2.0032845 2.5295563 0.529526 -3.3278043 -1.9556602 2.7590802 -0.91260535 -6.152491 0.10168611 3.6723897 1.2644821 2.2008677 -0.97047776 0.9826566 2.8072605 -0.83397806 1.3626902 -0.48285124 -1.9377924 8.665751 -3.277816 2.7646606 1.5669713 3.4729989 5.6591845 5.154699 -2.0369794 -5.5148854 -0.14586148 3.1442485 -9.607878 7.654927 4.0927653 -1.8924309 3.6180706 2.8101776 2.4038205 -6.369558 6.7706776 10.48793 3.872336 1.2622474 -3.4193041 6.7837834 6.7236934 -2.742878 1.0877478 4.3105955 1.4413302 11.308635 -3.7768657 -3.520744 6.593022 -6.3678813 1.7132397 7.4573965 -0.16250898 -7.8968496 0.6395565 -0.7133089 1.998366 8.009132 2.3581848 8.047166 -4.499106 -5.867844 -0.24955317 -3.2309263 -1.2442108 4.716754 -3.2548869 14.869375 3.209031 -4.766848 -0.58754575 2.9310508 2.3994904 5.9714475 -0.3826162 0.39523447 -0.10894181 6.0724573 3.7110572 -2.617099 -1.0187345 -0.91532576 -0.3028339 -6.031989 -3.2328238 1.814813 -2.6612196 -2.7238176 -2.3419728 0.22619121 -1.4455184 8.470303 1.2309753 -0.17827734 2.7992544 -3.3476796 1.9460192 2.8674335 0.7840603 1.01637 0.25136793 -0.13819483 -5.42621 1.6220413 6.2631226 2.8881621 0.21216606 1.3188293 -0.47829807 3.055587 4.1972566 -0.07556233 2.5181637 -1.6000068 -1.0183667 0.6315876 3.4863782 -1.8300707 2.273407 3.2718713 -3.8101723 0.98318154 -3.4485257 -3.3069391 2.3498282 -2.9635425 -3.3761647 -3.3619158 -1.3188925 3.138185 -0.24110468 1.6260303 2.913498 0.5063948 1.1876093 -2.360126 -0.44123453 2.640663 -1.2224149 -4.7054505 -2.3479972 -0.59912634 -3.3925714 -4.42648 0.5539516 1.9326174 -1.2955121 3.041253 -1.1579294 -1.897842 -0.21792272 2.9424949 4.513931 -0.32553372 2.536017 2.9661179 5.0890718 0.6700505 -6.3821697 -2.3172882 -2.672335 -3.236015 -4.3739276 -1.399029 -0.120520495 0.08036302 -1.7738602 1.5580534 4.7070518 2.9700336 -0.2567968 0.25088966 0.96060026 3.6988723 4.157104 6.82333 4.3941574 1.6812758 0.5044552 0.42908213 2.6494272 0.20449184 -3.8284175 -1.1739886 0.69530094 4.001326 -4.5544543 0.25336462 -2.3323407 3.7777336 0.5849642 3.1310358 -1.1770606 7.326104 -0.49643946 3.4351623 -6.8636622 -0.098393545 0.2402377 5.230019 4.2440624	N-ribosylnicotinamide is a pyridine nucleoside consisting of nicotinamide with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a N-glycosylnicotinamide and a pyridine nucleoside.
24779466	5.205239 8.655352 2.942876 -7.1679964 5.0979815 -7.552137 -3.3867881 6.8812346 -5.0506473 5.878354 10.677604 -8.879299 2.4702153 1.8381733 -0.118608296 -6.280128 -1.043887 6.292372 -16.40109 1.5981176 -6.253023 -7.4755135 -1.7845311 -12.475684 -7.970082 8.604724 -0.28061908 13.397672 -7.5578537 -9.9172535 -0.08032804 -6.8657923 -3.3501165 6.932399 11.730844 8.762384 -3.829174 18.793808 -2.4378178 6.7486677 -3.7368174 -8.08836 -3.669822 -5.011312 -13.645211 2.7323961 1.4576538 1.8568919 -0.7860704 4.2654257 11.642254 2.2753243 9.742688 4.1626105 8.635273 -9.736333 1.3065739 -1.0623838 -2.3838222 -6.8801646 0.04464926 -13.494327 3.7944474 15.0012665 5.4518003 2.1086464 1.9045285 -3.782963 7.0037246 -4.5777807 0.36565572 0.67690456 -7.977603 7.4114447 -1.4326298 3.5391397 -7.3857903 8.048238 3.3916693 5.18676 -7.172233 -1.3302845 0.4433791 7.4875884 0.9804411 -1.2070372 6.939395 5.806257 16.69376 -6.5552826 -0.3184045 5.984108 9.120088 -3.0696542 -2.916568 1.3579721 6.015188 -0.6107031 7.7998443 8.153095 7.6993256 5.593548 -5.2197833 -1.474004 -13.013789 4.1666584 1.1981226 -2.812547 6.3529177 13.579001 -8.542068 2.4983203 -13.763873 -2.3530293 5.418378 5.2592263 -4.33815 4.674694 7.373529 10.013397 16.47047 2.2710886 -9.085456 0.49756724 6.023298 -25.13515 13.618882 17.39808 -0.04255069 12.302925 13.488658 -8.7340145 -6.930205 5.771085 10.445918 -0.73535657 6.0800166 3.0620456 18.748796 2.450429 -8.0236025 1.7104138 -0.046330333 5.846251 16.757519 -19.528635 -2.5263042 16.015394 -12.314664 1.3334391 5.1397367 0.38980705 -14.324387 2.6005821 -6.021415 6.5653324 6.2720504 15.197611 20.631752 -2.6305802 -12.802825 6.557629 -8.811786 -9.360249 12.20586 -1.3065306 7.7741275 12.789601 -7.39978 9.934271 9.284939 14.560901 0.5394864 2.011721 -2.820263 -0.7707299 21.718672 6.521984 -11.170911 -14.400575 1.2263769 3.2549324 -7.5796514 -3.58017 9.297841 5.1581235 -4.791516 2.3443627 4.6804733 9.023946 5.8346486 18.579542 -2.0164073 -2.3099349 0.22815034 1.3733221 2.5121584 7.8850574 3.8281956 2.5558236 -9.226601 -1.8068323 4.3467298 3.9252868 5.528865 -5.225737 0.42066565 -1.2326872 3.0328524 3.1860135 -5.4999504 -1.2861699 3.924696 -9.98284 -2.3892431 0.21128617 -5.2410665 0.42519557 14.208352 -4.1714253 -4.3444796 8.049184 -6.6675663 4.8084683 -21.422956 -0.9217264 -7.732011 0.25007397 -4.261373 6.8957415 4.3262267 5.6498117 -5.1009564 -8.00003 3.8971019 0.11472157 15.098966 -1.9663731 -8.251839 -2.160836 -0.78393203 -1.2481933 4.9871454 -5.783447 6.558351 3.780888 0.36682284 -1.0649271 -2.5489168 9.797761 5.8943644 2.9231386 1.4586056 1.6251802 1.720184 -3.022669 7.4502425 -9.628347 -7.791411 -5.7856407 5.0635886 -7.1701164 -1.3092265 -7.623192 10.967953 0.021617219 2.148417 -7.2991223 9.33611 -4.9947047 -6.0343633 -2.0735922 4.2773747 1.3616519 5.5990043 15.61087 -3.558846 -7.6517453 8.455247 -4.8498735 -3.227542 -2.04621 -6.406719 -1.2879143 11.221504 3.8251626 4.1916423 -3.5098772 7.201615 5.174911 11.357451 4.25409 8.829517 -3.8605883 7.709439 -8.969061 0.15214667 4.461923 5.439354 7.4387074	1-elaidoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 18:1 in which the acyl group is at position 1 is elaidoyl [(9E)-octadec-9-enoyl] and the hydoxy group at position 2 is unsubstituted. It has a role as an epitope.
49852316	2.393859 13.332268 2.9119506 0.17094386 1.2285876 -23.040937 1.7737429 7.1930537 13.28783 3.3425632 4.293002 -7.734424 -7.461211 11.446232 2.2151027 -5.2742634 3.335824 -2.7757711 -23.51673 12.139396 -11.663437 -14.407136 -12.839971 -6.1844068 -10.970944 2.087077 -0.009534933 7.9699435 -1.850656 -8.437999 -1.8375224 -2.0841274 4.255581 9.320063 17.819723 2.4272292 1.3079569 8.622305 0.056275383 0.008846968 -10.55043 5.2022457 -1.5805553 -3.7579093 -7.4611206 1.7474445 3.4069648 2.7340286 -2.3336394 9.623719 14.888751 -3.6595457 8.644475 4.24548 14.169349 -3.388054 -3.75378 -0.33144256 -8.657376 -2.3187082 4.165555 -5.071821 2.4627118 5.3547726 -5.533771 2.2732027 4.2236805 4.7978835 3.4825099 -6.7071514 3.3250377 6.553493 -11.677761 4.0504794 -1.4299314 -4.3588076 -17.570208 10.403789 1.5047711 4.639402 -5.9634023 -12.33226 -2.3651893 1.7646697 0.3361103 -2.1032789 11.4960985 6.998349 7.413736 -5.242458 -2.1675832 -2.0678656 1.208914 2.6810846 -6.6778836 -1.26567 11.425254 -0.09223165 2.2179816 -2.9753377 7.044267 1.7718847 -14.612429 -1.5285907 6.119198 0.23516463 2.1738048 -3.1331434 2.7194374 9.161475 -10.348376 -1.0246583 0.2005103 -1.4770962 16.768785 -4.2663245 -1.610539 -0.74853086 12.628446 7.524427 13.459553 -1.3639543 -18.538809 -4.445109 7.8707995 -19.071589 19.552608 11.491188 -5.539628 12.411214 3.8770514 3.2023547 -14.039103 13.765114 24.327318 4.5809665 11.441659 -0.75589454 16.048134 14.879801 -1.1956325 -3.1569684 3.1612573 7.0658607 24.191242 -7.37274 -3.7122016 19.408459 -12.119038 1.3877015 12.24406 3.8989983 -17.501368 -2.1793852 0.24493805 6.101919 17.761827 10.21641 14.9747505 -7.0569444 -13.735263 2.7923563 -14.749717 -3.5028412 5.91022 -9.7428875 27.971094 6.948954 -13.844944 -1.9635117 8.365896 9.753474 9.5522175 -5.1460195 -1.2716815 -2.4214742 14.703838 8.520581 4.8607235 2.7652934 -6.1873736 2.3089461 -10.299291 -2.3396518 3.0756273 -6.044254 1.3498306 -5.700737 1.8466963 -4.1460104 10.781922 7.7665734 4.0657425 3.395689 -5.501763 6.508406 4.600893 -2.2316194 -4.8001328 -0.34970158 -5.2909274 -6.2898564 7.1771398 14.922073 7.5028048 4.735094 0.6814759 -1.6375027 5.9847484 11.067041 2.7249763 -1.2834945 -6.703893 1.9148364 -3.2776518 5.949789 -1.5915955 2.79871 6.7632933 -4.4528556 -3.8833761 -9.433782 -4.499599 5.231999 -6.0420494 -11.781298 -6.6120687 -2.3669827 2.9050333 -2.3767824 0.31168628 7.355374 2.086697 2.1179135 -3.2253668 -1.7679632 12.8975725 -2.321205 -7.6306477 -5.0222654 1.2412848 -5.8403916 -5.9519753 -3.4427278 9.693784 -0.70667785 3.5000787 -3.7769945 -1.6876293 -2.8115902 7.489161 5.376005 -1.5622516 4.17137 4.020678 11.392894 0.24928483 -16.135206 -5.501749 1.9040455 -4.6371956 -3.5695624 0.5371258 0.28256765 1.130611 -4.543937 3.7952483 2.661017 6.452762 -1.6206639 1.5701771 3.7559843 6.0957794 -0.84354573 16.614786 12.009607 2.9410763 -9.847819 2.2420652 5.4736857 2.8747842 -8.619784 -5.4689093 -0.60991377 9.28654 -9.994709 -4.205288 -8.064984 9.102979 1.2756398 5.499126 -3.969986 16.631426 -5.56417 3.7222779 -11.600115 -5.8974886 -1.8607424 6.6933665 6.2546935	UDP-L-iduronate(3-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate and carboxy groups of UDP-L-iduronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-L-iduronic acid.
8489	-0.044930156 4.423228 -0.35521415 -1.7032663 1.1995422 -5.0068903 -5.549175 1.5730202 -1.5821365 0.9020862 5.0791945 -3.153671 0.41335475 1.8952751 1.0082037 -0.0738755 -1.0185015 0.25014678 -4.801208 2.698817 -3.8634443 -2.4638631 0.3859278 -3.1624823 -1.2513808 -0.47976533 -1.3745193 2.703524 -0.8632883 -2.3642573 -2.4417555 -1.9172019 2.2183914 1.3987232 -0.536889 3.6108196 1.0514796 1.9533582 0.68180424 0.6236763 -2.4624228 -1.1825571 0.9295691 -1.3136088 -0.80911386 -0.40821058 4.538501 -3.3077836 -2.0679028 0.29360023 4.266545 -0.34159142 2.5730898 1.9862602 0.06834629 -0.2289437 -1.0752901 -1.8584116 -4.2440276 0.88221776 0.4841532 0.81640434 0.13034102 0.19125779 0.4777302 1.901576 1.3868953 1.6573507 -0.7706835 1.163439 0.90713745 0.47219327 1.0900968 0.7969664 -1.4646701 -2.177104 -0.43094206 2.536672 5.190128 1.7359345 1.1337662 -3.6929407 -0.72935057 -0.8210721 0.024217114 -2.2151372 -0.30787188 0.5099091 3.4367862 1.1790785 -0.36773154 -2.869268 0.019593164 1.4367704 -0.32658166 1.4437145 0.3493205 -1.034906 -3.6786404 0.22764081 -1.1140558 -0.15919825 -2.2448084 -1.4817008 -0.67675817 0.03042671 0.18136625 -2.9536505 2.3800683 0.48670787 -3.2664964 -2.9637353 -1.2695128 -0.8837219 1.4964212 -1.5999322 -0.9055927 0.19467792 -0.3552509 2.3476074 1.9139459 -2.03639 -3.058116 -3.7986293 4.0052576 -1.7232308 2.271368 2.6722493 -0.07032919 -0.09420531 0.22736856 -2.8245287 -3.777128 1.9485056 1.4233544 2.6065466 0.17013678 -4.3986206 1.7154073 1.1683567 1.5994462 -0.12201172 -0.2346411 1.5777236 5.3543863 -3.1312876 -0.587164 3.6869419 -1.87987 0.02685111 3.918597 -2.5808544 -3.7303593 -1.2450596 1.2430216 0.6282557 2.539037 -0.5552576 -1.155474 -1.3708107 -1.0379999 -0.33002558 -3.4233634 -0.12981606 1.8276448 -2.0786908 5.7708416 2.677259 -3.209702 -2.935557 0.75426495 -0.102917515 3.6598248 -3.0650926 3.9289718 -2.292257 4.7301984 0.02109503 -3.0867624 0.80181277 2.851476 0.61947036 -3.5066419 -1.6632107 1.3997694 1.4594934 -4.6875076 2.135624 -0.9743879 -0.5240144 4.6376495 0.9892197 -0.9776171 -1.9444444 -5.26599 -1.0298798 2.0436573 -1.4082942 -1.4483854 -1.158036 -0.89530444 -5.055256 2.469975 1.5294619 0.7234225 -0.05147043 0.42223337 -1.3931333 2.708655 2.4090562 -2.4275644 4.2112556 0.39430794 1.8637656 2.5100138 -1.1729538 -1.2395232 -0.0275288 -1.3266134 -1.0289536 2.099281 -4.1394596 -3.0980892 -2.250296 -1.5484397 -0.31431213 6.0246215 -4.592121 1.5198635 -3.2702007 0.97381455 5.252972 2.4309232 0.16210008 -0.17222443 0.3350011 -2.3921041 1.4511454 1.0660411 1.0497699 1.1305445 -3.470666 -1.8755643 1.7472463 -0.46082315 -1.3187184 3.9567518 0.52625525 -3.5222352 1.8019911 -0.11923158 4.2489743 3.8954608 -2.5658836 -4.0888767 -2.132341 2.6366498 -2.1113193 0.71531206 -4.454651 0.7056509 -0.68404907 -1.1525297 2.4483283 -3.464147 -1.7949307 -1.2437899 1.3559408 1.1459817 2.880275 1.6488199 -0.5696143 2.6175885 4.98044 6.4861856 -3.0089087 3.682773 2.643465 0.5272566 -0.40094084 -4.799548 -3.719957 -2.6984198 2.7169406 1.7841828 -0.38464314 2.129423 -1.2069962 1.1255913 -0.6381064 2.878281 2.7993238 1.7070745 -2.9887364 4.2458825 0.41479924 0.22652844 0.6146146 0.906783 1.4533858	1-chloro-3-nitrobenzene is a C-nitro compound that is nitrobenzene in which one of the meta- hydrogens has been replced by chlorine. It is a C-nitro compound and a member of monochlorobenzenes.
70678905	-18.465822 39.944527 10.524207 -8.784581 -1.4377105 -110.88946 10.712651 0.7401491 56.252792 28.311245 4.253653 -25.106232 -52.684 23.795452 24.485197 -17.335526 32.869347 -50.92556 -131.18674 62.90347 -37.32932 -88.24798 -62.49277 -26.089228 -46.39737 13.555142 17.290497 38.101746 6.7505927 -37.542793 14.397352 -14.629723 13.739644 55.054016 95.018135 3.6072643 -29.365623 58.675076 11.761434 6.4712763 -58.56755 29.305374 -10.531299 1.5519798 -21.06544 -6.072355 -9.036295 35.643394 -11.855805 114.69909 42.26872 -19.247553 55.72226 10.50484 86.08941 8.055706 -23.07482 57.561573 -26.176638 -11.052994 28.097233 -35.423466 10.235412 35.70031 -45.184998 8.476534 34.5645 29.017216 1.2870964 -38.42236 5.3456693 27.722292 -76.29867 20.179312 -6.149792 -38.31772 -102.298615 58.48088 5.1622887 30.53912 -70.66202 -43.09381 -33.23541 28.119957 39.304394 -25.191746 38.19371 13.301975 47.137985 -16.05686 -13.893633 3.26144 -8.106554 30.876158 -21.90549 -22.68168 43.72924 6.4357133 2.1857343 -23.018063 60.76195 -12.071109 -75.257706 -4.9390535 51.881435 19.001207 -14.062956 -5.8537827 1.9320229 33.763973 -46.557777 31.532303 11.803364 -4.6824074 83.63948 -54.62846 -15.074861 37.417965 57.170357 46.225388 45.181797 19.801086 -56.201096 -23.744728 41.743103 -110.37791 102.02016 47.19516 -70.43709 43.77907 6.8730283 22.255575 -79.885925 103.289764 116.3159 20.06823 21.410748 -20.453104 94.38778 79.371506 -36.97377 -12.305374 13.972291 29.846989 116.11314 -49.39092 -41.5373 95.57317 -70.74515 5.885019 40.60204 26.737759 -48.075752 21.223793 3.8092816 26.001675 104.38787 51.27352 106.30677 -30.368591 -109.291824 2.918975 -49.202137 -1.1145703 32.000187 -18.910265 152.16896 50.036755 -72.36038 -7.818535 40.137875 63.292248 45.55386 -7.5896435 -16.831022 -3.3670092 74.50168 76.335464 -23.341343 -22.20599 -54.984848 8.172371 -58.50017 3.3949172 7.1939235 -18.696278 4.4329453 -40.86256 25.553408 -1.5845065 43.661716 31.160698 21.109825 35.86649 3.491478 34.892654 19.437208 5.8176713 16.10235 13.724888 -3.3115687 -13.045411 31.92093 82.35422 26.938372 -2.9358432 -3.6930668 10.763085 0.033227794 44.097496 10.218304 -16.725346 -37.96679 -23.735025 -19.281713 46.874107 -8.794465 -4.9324474 21.78666 -23.780056 -10.706332 0.6154119 -11.945811 52.29488 -29.638233 -46.055805 -54.781635 19.300785 13.707085 35.789177 -6.3748474 16.989548 5.312086 3.1644754 -7.7170944 14.566352 55.84743 -9.469152 -75.509476 -37.969406 -11.495027 1.5588242 -3.713514 -15.570783 40.188236 5.519441 11.818153 -35.684155 -17.316967 -14.91589 27.035295 15.048406 -34.341614 40.811733 29.047495 47.653053 8.354836 -81.26314 -22.718084 24.426876 -38.34711 -35.42469 8.478755 -14.329625 12.117407 -19.765049 37.74946 39.84639 64.00719 -14.721377 3.1140304 -1.9792758 11.801796 8.519955 77.24626 64.84408 -12.271957 -33.42464 37.99619 37.483208 -8.42448 -15.603527 18.946669 7.6674056 51.21703 -51.543465 -33.06239 -17.64514 65.03223 13.622922 37.01574 -46.18465 93.17112 -14.432166 16.49138 -89.063324 -15.741856 -23.522758 46.044903 22.259634	Beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->4)-[alpha-D-GalN-(1->2)]-[alpha-D-Glc-(1->3)]-beta-D-Man-(1->4)-[beta-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo is an amino oligosaccharide that is a branched tetradecasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->2)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc octasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is an amino oligosaccharide and a galactosamine oligosaccharide.
41909	-0.4716751 1.1843333 -2.7740493 -0.21621679 -3.0582645 0.93977827 -0.93961155 2.6826243 1.4747075 0.81898856 2.617286 -2.3782012 1.3319726 7.1460958 0.103102274 -2.1342344 5.681842 0.78014153 -7.34785 1.4126215 -2.5112004 -1.6073436 -0.24704629 -2.808104 -2.9458663 -3.1629293 0.38939476 4.1552863 -2.1961432 -2.5247662 -0.0651927 0.82331836 3.3417575 5.9520626 2.9902186 3.0824382 2.7177436 -0.29462633 -0.71537983 -0.36735106 1.0695667 0.96243256 -0.34793785 -3.5951033 -2.467842 0.47230238 4.203012 -1.0401258 0.6891974 0.8156055 3.2614737 -0.34593266 2.1607451 2.197885 -0.2936805 2.1946542 -0.44558302 -3.8391314 -2.277758 -1.9779794 1.1099199 -0.57088244 1.6269835 3.217434 -2.5268884 -0.7751996 1.5790287 3.230498 -0.4062392 1.8364358 -0.0977062 2.0986295 -3.1847115 0.16688669 -0.12928304 -0.053996257 -3.028771 2.085753 4.7916746 3.3977833 -0.96311474 -1.4256039 2.1016977 3.7100902 -0.89127755 -0.89661765 1.9050531 0.36945662 3.7158673 -3.6369061 -2.419337 -1.7841171 1.3000797 1.560889 -1.0180757 3.3355381 1.8113925 1.7169429 0.5403652 1.3534807 -0.63377255 -0.7848222 -1.0378414 0.19897434 2.1011047 -0.7859622 0.07781343 1.0281316 -0.04473255 3.502408 -3.0263696 -3.0540338 -2.98075 -3.211458 1.1293523 -0.7869252 1.271619 -0.17426965 2.2220569 3.5099084 0.499133 -1.475632 -3.5052269 -1.6058447 0.9472469 -2.9153743 5.1555214 1.8347254 0.9384297 4.715362 2.9400437 -1.3809644 -4.7624693 0.9720452 5.0951757 0.19901401 1.3141696 1.5947695 3.3602147 5.2399735 -2.001445 -2.5408204 0.30343556 3.32402 5.4758725 -2.3826253 -3.614158 4.163952 -4.0901046 -0.26290965 2.6599348 -1.0005591 -7.938883 1.9494517 -1.5227666 -1.3410164 1.5203671 1.160126 1.2011739 -3.4689224 0.60309935 0.9334949 -5.9308457 -1.053309 0.09174559 -2.9822543 5.5758114 3.8395488 -2.0079792 -2.4174097 0.87900335 1.257726 2.8440962 -1.757426 1.8159508 -2.4350684 2.7698967 2.1734526 -0.005631864 2.923954 2.8656297 -2.7517292 -0.6261201 0.05827813 2.0323272 -2.5586329 -1.8401262 2.505097 0.42704207 -1.0289863 3.9088604 0.8072599 0.66939265 -2.115434 0.7973288 1.9865924 -0.9500205 -3.7300258 -0.04920815 0.28116363 1.3857496 -3.4456067 1.038944 0.598508 -1.5419893 3.552157 -0.084607035 -2.9259105 3.397579 0.6407002 2.9066837 4.3279753 1.1918083 4.2568116 2.637252 2.2002316 0.6610083 3.707863 -0.92712575 1.3281577 1.1669228 -6.8061004 -1.9697598 -0.9659097 -4.287284 -2.1930082 1.4002674 -3.8067496 1.3268024 -2.7423315 -0.28046197 3.6656406 0.73246855 0.21312505 -0.90217924 -0.13878763 0.66951823 0.7213212 2.441683 -1.3593595 1.0287325 -3.2456625 -1.9177023 -1.4253901 0.27925318 0.5942838 3.1023066 0.6023996 -1.8849552 -0.114892684 3.0554137 3.2767806 3.356882 1.1795418 -3.0819685 0.478588 0.891433 -3.648273 0.98103 -0.81406915 -0.81613827 0.2500063 -4.583118 0.740641 -3.0680776 -0.46885365 0.74061066 1.1395591 1.8201666 1.2639647 2.1675935 -1.4181257 0.41332018 3.4304209 4.143303 -2.9877367 0.49256325 1.9958122 -0.48623896 -1.5714766 -4.8939385 -2.5807703 -4.4280586 2.1976929 2.7190723 -2.3847823 -2.0727592 -0.31268892 2.9704278 1.1542426 2.0990903 -0.58540523 6.4687862 -3.190432 -0.2637574 -3.7730484 0.5938686 3.4039083 -0.1789501 -0.13844153	Metribuzin-diketo is a member of the class of 1,2,4-triazines that is 1,2,4-triazine-3,5(2H,4H)-dione substituted by an amino group at position 4 and a tert-butyl group at position 6. It is a metabolite of metribuzin. It has a role as a marine xenobiotic metabolite. It is a diketone and a member of 1,2,4-triazines.
72193753	3.030908 6.12681 1.5818354 -5.590925 -2.0244584 -5.7460284 -4.231504 1.9291604 -7.9474487 6.0714355 9.819084 -6.503723 3.3323371 0.35079843 0.23762034 -3.4959908 1.7294502 4.7495356 -9.380737 1.832801 -3.3057365 -3.1642063 -0.18463075 -8.824896 -4.64662 5.5202627 2.2337842 8.752454 -3.9770434 -5.360037 -0.07041053 -6.1195946 -3.0095823 3.890639 10.6765375 6.025546 -1.2954897 8.291986 -1.0733163 6.9770327 0.41171402 -8.441647 -1.3564996 -1.1941203 -7.1892843 2.5593824 -0.75989854 1.9133649 -3.0246012 4.5968356 8.169957 4.6257586 6.133592 5.4919214 3.4752145 -4.6354585 -0.23703122 0.5554543 -0.063918725 -3.021183 -0.29955673 -8.102653 -0.15172616 9.856125 3.2628589 1.5131819 2.2416685 -0.5933517 3.4445002 -7.288787 3.408566 -1.0368398 -3.902027 1.4457977 -2.0089746 2.251889 -2.3486857 5.8026676 2.933373 1.817355 -4.3128815 -0.32807505 1.7607819 7.7213335 2.3771064 -1.4367299 -0.26876554 1.1126245 8.962919 -5.7689924 2.1065469 2.8217864 5.798647 -2.3201613 -2.071469 0.1989672 -0.4991153 0.70306927 0.80937403 4.202295 4.480331 1.592397 -5.156296 -1.8078854 -6.6370125 4.2102876 -0.9973181 1.448699 3.5514235 6.4500895 -4.473902 0.86426955 -8.862886 -3.1865492 0.5463859 0.97705406 -4.927707 5.617562 6.3423243 7.8241105 11.90256 0.6523004 0.38656488 0.1983773 6.8233542 -14.83343 8.034556 12.425959 -3.409552 7.362648 9.603346 -6.096518 -4.6113443 2.555465 7.203649 -2.8456993 3.5017612 -0.063513294 10.934524 1.7978811 -3.2410688 0.15255612 2.401086 5.2120056 8.4279785 -12.913138 -2.6374614 7.939236 -5.915496 -0.6549808 -0.80587083 -1.4341885 -9.018094 1.7416813 -1.7690121 1.4124043 2.1402593 7.2207932 11.33797 -1.6916767 -9.041811 5.092224 -1.7169304 -5.5389266 7.7617593 0.17472629 2.8878908 8.125909 -3.639978 5.127758 0.33973023 7.6035438 -0.6605767 2.5832283 -0.37315768 0.6929614 10.643892 3.9297936 -6.6847367 -7.4352064 1.5550555 2.4496038 -4.6018357 0.60863256 6.2128277 1.4968343 -3.8023798 -0.66679275 4.672713 7.064205 2.2649827 10.475721 -0.053114504 -1.6290516 1.0163703 4.4955416 4.3620214 4.081038 4.321416 1.5256793 -1.6854949 1.5281311 2.5239012 0.7359881 2.8606122 -5.2518773 1.0098199 -3.1412725 2.9248796 -1.0104942 -2.9022481 1.1760874 5.6153274 -7.152566 2.9754813 -2.2964294 -1.5741919 -5.576458 5.1734896 -3.6847408 -3.1289356 7.5266566 -5.12515 3.4031293 -14.957544 3.195154 -6.3333087 -1.2631273 -5.235683 5.4317474 3.4263995 2.2528498 -1.6611172 -4.555746 3.2392702 -0.5096964 8.78114 -2.5102177 -5.9923716 -3.912693 -1.553603 -1.4848232 1.7313628 -2.2375402 1.3943359 3.6560605 -1.4044702 0.2911183 -4.084976 9.679132 7.560975 1.8334633 -1.36052 3.2889588 2.4828684 -4.340177 8.010376 -3.659312 -6.6216445 -4.2108 3.7295916 -4.275971 -3.0639596 -3.5925674 2.0434449 1.998467 4.9808297 -3.3731568 8.292325 -2.7862682 -3.9209607 -2.1972387 -0.025131874 2.914835 -0.02783407 10.112588 -0.1970883 0.56516576 6.0642104 -4.3675356 -5.975746 3.952595 -3.6578476 1.4953346 7.6105475 5.937522 0.9151358 -3.3949177 5.970936 6.3253694 5.715644 1.9510472 4.991449 -2.2194588 2.7036219 -2.8821027 2.0522656 0.5948796 2.2800398 1.740196	(R)-2-hydroxy-alpha-linolenate is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxy-alpha-linolenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a (2R)-2-hydroxy fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It derives from an alpha-linolenate. It is a conjugate base of a (R)-2-hydroxy-alpha-linolenic acid.
129626612	3.7447891 15.002817 8.105628 -15.441092 5.399388 -25.66244 -4.8405476 10.559788 -2.1318126 9.276855 10.929969 -19.80175 -5.6210485 -0.17016259 1.3340983 -10.010097 0.7388694 4.999292 -38.110703 7.4445515 -15.649306 -18.849413 -8.086269 -29.976406 -13.217147 18.518473 3.5519397 20.048588 -10.310375 -14.435614 4.853149 -11.090768 0.58846104 18.373724 27.937553 11.765546 -14.275473 34.975246 -3.5692132 14.14866 -13.740519 -17.444838 -3.0151134 -2.1990542 -21.341259 -0.10988586 -6.473243 12.410225 -2.3671832 30.128477 19.183516 6.2343693 19.609198 10.717277 21.46656 -14.065212 0.42354554 5.919676 -0.7846115 -8.445055 -1.1300278 -27.915443 3.3470428 28.691212 8.664113 0.033626214 1.2826892 0.24750555 4.548387 -11.800004 -0.20912103 -0.47999117 -15.162287 15.573677 -3.9270835 -3.3119836 -14.676677 20.663074 0.5128903 4.7574177 -20.59974 -9.014647 -1.7975855 16.802197 8.269862 -2.2455757 14.214494 7.789165 29.867693 -15.199648 5.3509626 11.888537 10.811593 -1.7818949 1.3963611 -6.2762012 8.467461 3.293126 9.980495 13.658457 18.399916 9.5326 -20.266186 -1.3755789 -8.549603 14.190255 2.8929536 6.651128 9.047821 20.725874 -15.491478 16.161537 -11.794139 -6.106447 14.914661 -10.081885 -9.057037 12.18587 20.82764 25.700424 31.660494 10.891986 -23.461178 -3.1253633 13.47361 -45.38514 25.836386 27.726639 -8.156033 18.461794 22.238821 -11.105685 -15.523112 20.065428 30.609772 -2.6820438 13.8709345 2.2678125 36.961666 8.265419 -20.078228 3.0195138 6.2681584 13.103522 39.598007 -35.140312 -17.12186 34.173714 -27.012075 4.1626844 14.680424 2.2770586 -19.724857 9.380699 -12.198531 12.608102 24.845018 28.728306 44.256004 -4.9016957 -33.06665 6.0756903 -17.289545 -15.774714 21.17116 1.9593817 34.17193 23.522682 -15.781798 14.562 13.413155 27.11649 2.605956 -2.042503 -8.034437 -0.21117337 37.231274 19.507565 -27.924793 -28.297966 -6.9174633 5.5349545 -17.815668 3.3783987 16.068249 6.723806 -0.3894646 -6.990466 13.655385 17.619015 10.084418 29.325102 -5.139451 3.3935795 -0.14334378 9.724366 2.4354649 14.739107 13.072386 4.429062 -11.051217 -2.6620076 11.207461 16.704023 8.475884 -17.28172 -1.7406056 0.5266276 0.07444389 6.7561064 -6.329734 -3.9343638 4.6340446 -22.346394 -4.2862477 5.3538766 -15.42652 -3.1630747 20.788559 -13.679331 -8.940348 10.478721 -9.298415 16.329327 -38.531788 -3.2233326 -18.855625 1.7083471 -9.238994 19.691786 -0.23991008 5.054279 -8.325232 -7.2027183 -0.18907028 0.32344794 31.205772 0.9961797 -20.360697 -2.859035 -5.2039213 -9.696281 6.7309446 -7.344446 15.082626 10.988619 5.0768414 -12.15985 -9.903836 15.205463 14.295229 0.8043523 -7.125974 9.811745 9.586931 -0.33209443 12.544757 -26.336624 -20.430887 -5.849746 -2.2511628 -16.235792 0.64056015 -9.448094 13.163337 -4.5482388 8.831579 -9.283886 23.353024 -8.188928 -10.3735285 -7.304508 1.6690637 4.8286743 13.761589 35.27437 -9.031749 -12.862448 21.21953 -3.485858 -8.925865 -4.306409 -4.6369967 -3.756712 26.795668 2.418969 -2.6713002 -4.5273275 23.213793 15.32533 19.364403 1.1002867 26.246881 -1.594824 11.094337 -24.433348 9.339083 -3.6994803 15.1172695 12.362558	Alpha-D-galactosyl-(1->4)-beta-D-galactosyl-N-(pentacosanoyl)sphingosine is a digalactosylceramide consisting of an alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at position 1 of N-(pentacosanoyl)sphingosine via a glycosidic linkage. It has a role as a mouse metabolite and a rat metabolite. It is a digalactosylceramide and an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1<->1')-ceramide(d18:1(4E)). It derives from a pentacosanoic acid and an alpha-D-Galp-(1->4)-beta-D-Galp.
11165999	0.66119295 7.6856513 -6.356387 0.253676 -4.7710624 -3.5377462 -9.630279 -1.7662953 -0.06814633 5.4085326 6.537042 -5.232661 0.2508657 9.753714 4.2318892 0.38455442 7.045211 -0.28822267 -13.397151 5.4617095 -5.493253 -9.883404 -5.10201 0.2847563 -4.0277863 2.055246 -3.8300574 10.981078 1.8636755 -7.114437 -3.606058 -4.1328278 3.6515613 8.840896 5.6204734 4.057628 -0.2521648 3.5074992 0.21822673 -0.19066444 -4.3188553 -1.1033765 9.911058 -7.261323 -0.62372047 -4.8187222 2.9944963 -6.801135 -4.863707 2.9610112 7.535535 -3.0537195 7.2077723 2.5218081 2.7598877 8.571467 -5.1076546 -0.86822486 -4.3770885 -0.98574376 3.9783397 -2.7526805 -4.2782187 6.806296 -1.4100558 0.83084995 3.7939634 7.9823914 -1.3882987 0.745394 -0.07246913 5.8182306 -3.4589758 -2.1955206 2.254724 -3.3122067 1.6310259 9.053146 7.0572224 8.556689 0.64660496 -2.5504584 2.3815374 5.188733 0.5008119 -5.365548 2.8580394 -1.8121125 12.256532 -4.106007 2.7732067 -2.0401745 -0.76717377 0.271616 -3.976156 6.9575872 -1.47259 2.0120695 -6.546303 -2.123483 2.543279 -7.8208203 -9.719048 -1.3544887 6.869895 1.4817289 0.19714214 -4.823988 -4.024468 6.3839664 -5.2685833 -2.3755298 -0.6485607 -4.4591327 5.027957 -0.2818666 0.8521899 -1.9848083 1.6519384 4.9701347 1.6544566 -4.0606956 -6.100171 -2.8955262 5.715685 -7.1842976 7.9324226 2.2268667 -1.1957359 5.567425 5.9931393 -0.9065037 -8.33115 3.9433017 10.169038 5.28913 4.344474 2.0471492 4.8216715 5.58177 -0.44963786 0.2815378 -1.098482 1.8835702 2.7923932 -5.641191 -6.8144794 3.73299 -3.4962873 -2.5963757 0.6594354 -4.458243 -8.98625 0.8963376 1.2309666 -1.9101381 7.7484927 1.1022195 -3.4608064 -3.0715392 0.75206035 2.853041 -5.7558312 -2.3436089 -2.5260437 -4.0790954 11.378161 2.9453201 -8.707837 -3.660157 -2.9210386 1.9542193 3.9307215 -2.2841308 1.3297522 -5.835519 0.3150518 -1.2926006 -1.3966163 3.9685092 0.5646102 4.6690173 -8.395337 -4.799088 3.229165 -0.04193607 -11.254239 7.362194 0.14029185 0.035894066 7.3652177 4.236837 1.9669278 -2.25101 -0.7635775 -1.2801014 9.692703 -3.5285723 -0.06947525 0.2244655 1.5824184 -8.469635 3.2112565 5.0725017 3.1791632 3.464531 2.4959877 -4.582904 3.6291268 2.4496229 -3.5354607 8.304899 3.6094172 -4.236654 6.343912 -1.0633042 -3.8253875 -0.43573684 -1.9070052 1.9796447 5.6920447 -11.075651 -2.2549753 0.70378155 -3.0781386 -5.276215 3.7456787 -7.629588 4.2311745 -2.228776 4.668554 6.0856433 7.7245784 -4.192513 1.3096547 2.598297 2.751537 -1.1433793 -2.607812 -4.410862 -5.732794 -4.429095 -6.0559707 5.4851294 -7.72713 -5.9592843 4.905676 2.2155073 -6.5204 -6.6296926 2.2587726 3.5150568 -0.24336015 0.78435254 -1.1377444 0.5838485 5.307783 0.9360074 2.8590012 -2.4661844 -3.618423 0.47349945 -3.9906454 2.8945599 -6.6018515 -5.138311 1.7789501 -1.6242349 1.2008998 1.3957771 1.7022599 -2.1584427 -3.0020595 9.56017 8.844466 -5.484867 2.0120137 7.15724 -1.3788638 -4.9237733 -11.244224 -6.6089706 -2.1529808 6.0896893 2.871932 -2.198719 -6.033273 1.8643888 4.3255677 2.018197 -0.019578591 3.2687905 6.9650297 -0.87980187 2.233753 -3.7180724 8.18741 2.3694825 -1.3094931 4.8133974	Clionastatin B is an androstanoid that is androsta-3,5,8,16-tetraene substituted by chloro groups at positions 1, 2, 16 and 19 and oxo groups at positions 7 and 15 (the 1beta,2alpha stereoisomer). It is isolated from burrowing sponge Cliona nigricans and exhibits cytotoxic efficacy. It has a role as a metabolite and an antineoplastic agent. It is a 15-oxo steroid, a 7-oxo steroid, an androstanoid and a chlorinated steroid.
135921681	1.0664134 17.325422 0.95761317 -0.15245384 3.2935958 -21.874367 -2.5393264 8.380431 13.683645 6.370598 4.056402 -11.372305 -6.0778894 17.692205 5.005461 -2.1614907 6.877561 -3.3768337 -29.199339 13.614954 -11.0616255 -15.542448 -15.709751 -6.4017696 -12.895828 2.4960577 -1.0746611 10.508127 0.29441023 -8.744719 1.8993596 1.1295294 5.1120915 9.254628 19.408165 2.4429352 0.91717154 10.161085 1.2012546 -4.532295 -9.497962 4.0070715 -3.0928905 -5.0608606 -8.601545 0.07808395 3.874148 2.6427653 0.2230443 11.668915 14.1296835 -5.295963 8.821291 5.1240864 13.872658 -3.6001267 -3.6866193 -0.36087453 -8.821863 -6.0277953 3.032429 -7.055788 4.9368925 8.831874 -6.572328 0.6434953 2.0237844 6.724964 0.9611805 -2.4099011 2.154879 5.0483828 -14.322883 3.6791115 -0.35322124 -1.2568535 -14.920729 14.162391 4.146111 5.4506917 -5.1129265 -9.372973 1.1448921 4.107362 -1.0508988 -0.8122745 14.031451 3.9319272 10.954853 -9.326165 -3.1143217 -3.0783896 3.9059243 0.09631291 -5.1280856 -0.8579424 10.486508 0.35422647 1.2341703 -2.4506233 7.895836 1.4325001 -16.18241 -0.7930471 8.701233 -1.4622699 5.2718663 1.2878925 3.1595216 9.688325 -10.639547 -0.09267177 -1.3701886 -3.7823467 17.668253 -6.727062 -1.1840551 1.0747415 13.757576 9.195692 13.419536 -0.41004685 -23.156628 -2.6860123 9.013094 -16.130861 22.45007 9.385491 -7.0625854 13.77838 5.710127 5.6867585 -15.9121 13.743317 28.195593 4.7667975 10.678137 -1.4578961 19.032558 17.55443 -1.7780409 -2.8411293 2.7801347 8.432496 22.469795 -8.402706 -6.5849137 20.248796 -17.716627 3.2185464 15.0425415 2.1553018 -23.93938 0.913716 -3.284914 5.6554027 21.88233 12.655182 15.551516 -9.285204 -10.651547 1.2000401 -17.944859 -3.6727035 5.120049 -9.731647 30.062553 6.3992414 -10.063405 -3.1331148 7.3059745 5.927094 12.955304 -6.9900913 0.4629248 -2.6390145 13.043763 6.0810075 5.275993 5.701939 -6.741593 -0.3818547 -6.4599314 -4.3192825 8.685615 -6.8153186 1.7789823 -4.895788 1.7486649 -6.4462056 12.862263 5.740509 2.2348294 0.737772 -4.221082 7.625461 1.1645706 -5.365971 -3.6079264 -0.28618842 -1.2795542 -8.410082 8.9455185 13.432167 6.7857733 4.784145 0.86471236 -5.016546 8.566347 11.522728 5.322222 4.9515724 -3.366299 5.3041177 -2.6408823 8.937376 -0.29678982 7.530377 6.382648 -6.4590054 -4.0333753 -16.113945 -4.3102603 6.8705935 -7.5240874 -13.304635 -5.851237 -3.9395626 5.9121804 -5.3298893 0.22937436 7.3034306 1.587478 0.74464023 -4.3850694 -0.5483392 12.807525 -1.8235861 -4.666674 -5.0502124 -1.0262716 -7.2788754 -5.869587 -1.6733295 9.729706 -1.7475824 0.48058963 -5.7001557 -0.12940133 -3.9762075 6.9495063 5.548934 0.73339206 4.91671 4.166374 9.771121 -0.8529112 -18.701477 -5.1346307 1.5795945 -7.803051 -4.8486986 -2.5260274 1.878489 0.47811967 -3.9206333 5.6147447 2.2529905 2.7972703 -0.6427903 1.7652347 6.3392224 3.7876875 -3.8231618 17.49266 8.7597885 2.6031015 -9.459341 2.9970787 4.104866 3.0378342 -8.46917 -3.4098618 0.16160627 8.077769 -13.3978815 -3.7251623 -6.6231174 6.841926 -1.6209774 1.0204438 -6.382801 16.251196 -4.178069 2.1545663 -12.483829 -2.4339004 -0.15430656 3.4434452 6.019024	GDP-valienol is a nucleotide conjugate consisting of CDP joined at the 1-position of valienol via a diphosphate linkage. It has a role as a bacterial xenobiotic metabolite. It is a nucleotide conjugate and a cyclitol phosphate. It derives from a GDP. It is a conjugate acid of a GDP-valienol(2-).
9543204	4.263211 22.259523 3.333789 -6.5349684 7.049256 -27.90811 -4.739414 16.165283 4.3572855 13.669596 15.115827 -14.090456 -1.1686552 9.862943 7.40586 -8.299567 9.044547 -0.74062365 -34.553024 16.1018 -19.953066 -17.844027 -18.91565 -17.135769 -14.759596 5.414503 3.7055316 18.979605 -6.6989727 -15.724694 -1.793168 -0.95432955 4.9560676 15.351532 17.061787 9.220628 6.338286 18.35734 0.7860796 3.3756282 -14.255358 3.9837048 -3.9412537 -8.884743 -19.731916 -1.1273117 10.387732 -1.1548942 -3.3964732 10.53453 22.429295 -0.4014448 12.240227 11.4183855 16.625542 -5.2354875 0.95568913 -3.4304101 -10.085518 -12.280055 4.9602947 -10.940423 11.259034 14.981158 -7.13058 0.6541515 4.993366 1.9157741 4.613873 6.1361594 1.0212756 9.882723 -21.407883 9.439964 -1.1286081 1.8494564 -20.040415 10.083846 6.553482 9.336582 -6.452736 -11.058963 -0.7059566 8.510409 0.77004004 -3.852464 12.463972 4.8244104 16.568916 -9.32842 -5.2844067 -5.393801 7.2146907 5.75689 -5.863211 -0.23231009 14.083629 -3.7531307 1.767335 1.256698 7.993289 7.51333 -13.035075 -3.361558 0.73094827 -3.3543794 1.110749 -2.4991434 7.6974745 21.341873 -16.55473 -7.45778 -13.604844 -3.006164 16.051346 -4.126571 -0.022975996 2.9906518 11.5665455 14.300401 15.453029 -2.560568 -25.899616 -1.1968114 13.629466 -21.945726 29.188166 15.90223 -3.3631413 20.057787 14.249861 2.2301006 -20.525976 20.519894 27.91847 2.100636 4.9399753 -2.3389945 25.592922 18.347845 -1.4824017 -5.735474 4.1391835 17.589169 30.386877 -23.578705 -6.6410995 25.110243 -24.955204 5.178608 20.446955 -2.368671 -26.938822 4.4780016 -7.6471014 5.7956104 20.819298 18.797712 23.235104 -15.529091 -14.075744 0.156857 -22.47422 -10.295078 9.069877 -12.494419 34.02727 12.316799 -17.128134 -4.7213173 5.696095 9.518056 15.881727 -6.145948 3.458953 -7.7901917 25.044857 9.091029 -4.0238175 -3.610891 6.0291815 -3.395684 -9.093506 -2.2695823 16.258715 2.3237634 -5.429667 -3.179388 0.86192685 -2.4244378 18.787226 8.8467655 3.9367757 -6.3181458 -7.9920006 6.377123 5.3965454 -3.054019 -3.6803865 -2.741393 -8.932578 -14.81926 12.283951 16.986298 2.9194903 4.086386 3.952489 -4.301364 14.3094 14.765708 4.9165382 7.6142473 0.63253224 4.499584 3.6141238 13.012583 -7.3321276 9.033759 12.190722 -2.3779948 -1.8788965 -10.867494 -10.613312 6.710864 -17.851374 -9.1100445 -3.3805547 2.191678 2.2606606 -3.7363038 1.181749 16.020563 -6.649893 -5.2971416 -2.0674214 2.0007925 15.393711 -4.1210065 -3.5450954 -5.94896 6.1103187 -0.6300002 -4.0879135 -4.3901815 10.588207 -4.851926 2.4252691 -8.637627 -5.9331226 -1.0290073 15.290712 11.428767 6.5110655 -0.7255849 -4.8450613 8.700957 5.323194 -21.00268 -4.143052 -5.265967 -4.294143 -10.803338 -6.3378086 -1.4964106 3.4862595 -4.783376 7.4695706 4.3107677 8.108019 -4.969877 0.8502216 5.64985 14.186399 1.3805834 25.577723 3.0891497 -2.9717774 -11.165249 -1.8163664 2.6518948 -0.7990004 -8.703787 -8.96974 3.096429 11.960699 -11.460375 2.810977 -6.7106214 9.925266 -7.2684937 15.05575 -4.137766 16.039925 -6.8845863 3.0005722 -18.269093 -1.381152 8.021408 7.1176434 9.776967	Benzoylacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoylacetic acid. It has a role as a metabolite and a mouse metabolite. It derives from a 3-oxo-3-phenylpropionic acid.
21065046	-4.5804873 20.349127 -3.9041326 -13.586088 9.02065 -18.103941 -21.288372 12.35168 -14.001986 17.365396 23.693321 -18.337576 0.67851067 17.74908 14.832998 -14.951255 3.1018844 1.2958711 -29.12212 12.541734 -20.43058 -8.107033 -3.8908112 -21.71514 -5.316061 4.245199 2.9701095 18.549314 -9.042189 -16.118261 -3.139824 -0.6971621 0.16352984 18.116867 6.9449825 15.316881 2.643782 17.488153 2.80694 -4.941208 -6.8596287 -1.5509552 0.67173433 -6.4822288 -10.233787 -1.3513675 22.792828 -11.230908 -5.970915 15.949527 16.373386 4.614129 14.962987 11.38361 -0.92474055 -1.559624 -7.3150835 -3.5327275 -15.507093 -6.077915 3.1493192 2.2167368 3.0865846 3.8423011 -5.963874 2.1078892 0.98916113 0.9806463 -5.090789 2.61052 4.4987507 -1.2245536 -14.479343 3.483432 -12.836614 0.7126043 -11.204063 20.738264 22.15194 18.067776 4.0115423 -11.518394 0.7806151 1.7944655 -6.103039 0.850456 -3.3777251 3.530937 22.072025 -5.6651545 -5.5813203 -14.259825 -4.7512302 2.3022728 2.502995 4.46273 6.3525233 -3.6633847 -11.94248 11.915066 -8.846287 -7.140479 -18.315313 0.07234013 1.8230681 1.4002773 1.6137052 -6.731862 6.7345595 11.217501 -26.654781 -5.809382 -15.370447 -18.409367 18.13509 -9.404872 7.0727572 13.535933 -2.8768232 30.037556 18.564342 -6.4178834 -20.182302 -9.937784 28.827961 -18.069324 29.701036 11.728307 -3.8378675 12.86837 19.732622 -5.803418 -22.892603 10.060218 19.888597 7.37688 -2.250697 -20.707893 13.806946 15.20891 -16.00601 -3.4765909 1.2763278 10.454188 23.909414 -14.495899 -13.68929 14.190075 -21.903614 3.58075 29.09282 -16.786497 -25.517565 3.562659 -7.1617775 -4.756051 11.740882 -0.40697056 10.60617 -17.056099 -2.5986738 -4.325647 -22.97862 -3.91582 17.743536 -7.9726534 25.327856 12.428258 -8.553092 -2.6595116 6.5050516 -6.045331 18.667923 -4.5068126 8.49055 -7.8947887 18.355936 6.3410883 -18.148016 -3.001425 14.688919 2.0451024 -12.132001 -0.2628817 10.480476 3.925121 -11.740163 13.147697 -2.286561 -2.6746695 26.365047 2.004465 -4.248668 1.818354 -8.432668 -6.3137593 4.8924007 -1.5007484 0.8474302 -4.1340785 5.2021866 -31.604929 10.702509 14.162188 3.1914918 6.410316 -1.0569849 -3.440977 19.401419 10.335946 -10.055159 27.072449 12.423766 10.169262 14.733585 6.959931 -5.480971 8.4817 -5.4930754 -7.150924 2.539496 -27.537632 -23.073929 0.37498075 -18.802948 -4.010757 19.160145 -9.243775 13.793032 -6.7910886 -2.2304292 24.63843 3.0993807 -9.953905 -5.2616673 4.872043 0.35151625 0.8128829 4.7055063 1.1625984 3.9835339 -16.863022 -7.5063906 -4.3168507 -0.6869411 2.5593746 15.970291 -2.8164647 -9.6983385 10.5547495 8.032954 15.12242 21.431545 2.6868658 -16.42023 -6.773994 13.467417 -13.026708 0.70482147 -18.397495 1.6829393 -10.659483 -11.231011 12.778482 -11.416484 2.0237896 -0.056125224 9.073102 8.330314 14.150563 3.233321 -1.1230214 10.172 21.799515 35.131947 -9.369187 9.665264 5.737991 10.93176 -4.1758747 -21.233753 -18.630932 -7.9361243 17.144587 20.975124 -7.31993 17.252241 -7.370466 14.453404 -3.7334259 7.889155 -1.1794531 17.530218 -7.1134963 6.639029 -14.699687 4.417257 12.600943 7.778676 7.5292497	4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate is an arenesulfonate arising from deprotonation of the sulfo groups of 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It is a conjugate base of a 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It derives from a hydride of a stilbene.
72341	0.57495666 6.382747 -2.8721967 0.32761058 -0.9690003 -6.8361425 -11.11951 -1.8443917 -4.162264 3.004701 9.2286825 -11.801143 0.44084042 19.118256 5.6487484 3.4101956 9.77352 3.2416537 -11.694405 11.115393 -7.036003 -2.1870954 -3.0779402 -10.423282 -3.0828798 3.301499 -2.3047745 16.172009 -2.7532265 -0.7019161 3.0068448 -2.7954183 4.7652693 8.137687 5.312464 1.1288402 -0.42679566 4.53948 -2.2379718 -4.0108657 -3.2533443 2.047675 1.3414919 -5.7406716 4.5172863 -8.146005 7.519826 -6.4565253 4.5743866 6.044112 5.150476 -5.9840183 3.9527025 3.2136102 -1.0920513 1.330756 -5.3321176 -2.1762433 -7.339428 -1.5103594 -5.3538423 -1.2873363 -5.824096 10.020916 1.5131109 -5.944943 -1.1686717 2.8875327 0.7668796 -0.6716697 -0.084883794 3.233061 -1.1327047 -2.8257766 2.6445851 -5.7033257 -8.964252 16.449417 12.517694 9.332868 -0.54356295 -6.6599483 -0.13054681 6.0843625 2.1867177 -5.436934 1.080457 -6.825696 18.258802 -9.217898 0.58939046 -3.7459533 -0.92147154 -0.62844795 -1.1980965 7.5532804 -3.7961109 0.24501494 -3.4802403 -2.00152 0.41661268 -11.899426 -12.19938 -3.347486 9.879029 4.1523 -0.25681448 -10.36761 -1.6379571 8.705679 -4.207827 -4.9514847 -4.1071067 -1.0890517 15.970605 -9.060379 2.7849662 1.6291075 7.0740914 8.427502 5.286756 1.8139107 -9.191038 -0.96455216 14.63399 -15.866116 13.492641 8.0475235 -3.0542653 8.684749 7.0080605 -0.84001946 -16.551434 5.648688 16.127625 7.0914893 4.58351 -0.40625548 6.226901 11.599767 -6.7756343 -3.3729115 0.3630241 7.6405973 9.327413 -4.6333222 -3.2497435 5.244203 -7.323923 5.623374 4.298805 -0.017653333 -19.019253 -0.061115682 -2.5725653 0.4690115 10.981153 0.7930243 5.862473 -10.896207 -10.225269 0.5030805 -10.06953 -6.0141315 4.301027 -7.475136 12.077773 8.185902 -4.67363 -4.148353 -3.5286114 2.50587 6.6409497 -3.2860763 2.4710052 -2.3260484 0.4028148 8.746935 -5.377283 4.270456 5.8938093 1.2870075 -7.1845865 -2.8491988 10.763197 -8.489915 -4.6205525 2.88915 0.6338908 4.3031416 7.8357596 -0.3420781 2.978956 -2.5299516 -7.6327586 2.5133011 4.6846566 -4.530293 0.006209731 0.7592893 9.612274 -7.1419263 6.78522 3.622866 4.1435633 3.5385206 -0.9137677 -1.6236157 1.3463806 6.2208834 0.21637249 4.9047327 2.0956786 -2.4507887 9.147838 2.7831378 1.5801415 -0.8685007 -5.431733 -2.5640607 8.827275 -13.015654 -6.976916 -3.4313881 -9.628285 -5.8142776 4.081486 -6.106258 -1.0625788 -4.3265104 3.3695085 4.9485574 4.1208177 -2.8012981 -0.820034 2.5502188 0.9967296 3.6643598 -0.49160647 -1.9834249 0.7232635 -11.249971 -6.2547083 0.7252916 -2.433046 -3.725613 5.013476 2.006983 -2.7109535 1.3423417 5.7826667 7.9097033 5.827371 1.955407 -4.6135654 1.4432797 5.7546306 -11.837662 -0.3789389 -6.357022 -5.4972925 -4.5335174 -9.894794 2.9720266 -14.773933 -1.6256561 -4.1752915 -1.1831684 4.495548 6.170254 0.8234368 -5.9261346 -1.7585449 10.856718 13.840025 -7.5503497 3.4932492 1.665512 -2.350324 -6.6223197 -15.583418 -9.152849 -10.887235 7.112907 7.2987785 -9.698012 1.3363221 -2.1487584 10.448425 -0.74732006 -0.5173864 -2.105605 16.163305 -4.824479 2.635391 -8.250165 2.0312214 -5.8980484 1.7564666 8.250439	Tubulosine is a member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 and a hydroxy group at the 8' position. It is an isoquinoline alkaloid, a secondary amino compound, a tertiary amino compound, a member of beta-carbolines, a member of isoquinolines and a member of phenols. It derives from a hydride of a tubulosan.
22386	0.34057498 1.1711559 0.05977171 -1.3503454 -0.38046116 -0.72948384 -1.0681634 0.41910896 -1.699575 0.70215183 1.6371372 -3.0467696 0.112610504 0.6777272 -0.4392104 -0.5209145 -0.35742736 -0.7714502 -2.7494862 0.23422465 -1.9661975 -1.7722818 0.05106783 -2.007436 -0.86093235 0.20444077 0.1031867 1.9777486 -1.086255 -1.9514822 0.6159049 -1.1984336 -1.314589 1.7848781 1.9957533 1.6503392 -0.91534925 1.550565 -0.9786525 1.2960243 -0.47161502 -1.2714623 -0.34953755 -1.1991172 -1.8124558 0.020484671 0.23387763 0.47167802 0.81634647 2.0304534 1.3462105 0.52604806 0.85360104 1.028313 0.3564015 -0.39986545 1.6493553 -0.21448065 -0.16324447 -1.2753923 -0.6251645 -3.0172424 1.6921738 3.3501267 0.75898165 0.29595906 1.0505812 -0.49097666 -0.08653216 0.027658165 -0.07015887 0.5817491 -2.1004133 0.3350121 -0.7140808 0.088434994 -0.4771335 1.6957282 0.5488955 0.81131124 -1.263188 0.4164481 0.06040053 1.8643131 0.58386606 -1.418258 1.1315868 0.17442244 3.3551383 -0.936185 -0.1865624 0.18121669 0.27701122 -0.42366263 0.25756332 1.6345862 -0.061768807 0.6735057 0.65259475 0.8316726 0.9958911 0.0861332 -1.124136 -0.5307832 -0.65387267 0.7768657 -0.72698385 1.0667669 -0.7671716 1.4134243 -1.3890597 -1.143875 -1.9490166 -0.67909825 -0.09090902 -0.19876397 -0.5871847 1.5477873 1.1628186 1.4027768 1.3804018 1.037246 -0.8867057 0.23961093 -0.082296565 -1.93592 1.8504882 2.334952 -0.74022996 0.6876475 2.7507167 -0.5140219 -2.0762086 0.9242188 1.2479054 -0.5151829 -0.18713537 0.93496424 3.1612835 0.23227574 -1.5500369 0.0038040578 -1.1352137 1.0599076 1.7365797 -3.0176635 -0.59407467 1.0143775 -1.0631104 0.75643945 -0.551388 -0.483248 -2.931548 1.751281 -0.022813514 -0.48137647 0.9610069 1.9012382 1.9783049 -0.73356533 -1.6377213 0.50472546 -0.6551855 -1.9704273 0.99470323 -0.08101945 1.6300166 1.1078308 -0.7968955 0.85962784 0.3099874 3.1783442 -0.36547026 0.5342603 -1.1734651 -0.25279027 2.4655674 2.062464 -2.091193 -3.1512187 0.11422543 0.19956927 -1.3225293 0.65127784 1.7587504 0.70727175 -0.6956452 0.70275205 1.004086 1.8380497 0.177432 2.7872007 -0.40290624 -0.5508188 0.7688179 -0.15017883 0.79568124 1.0292338 0.5914091 0.40776294 0.042408556 0.34401232 0.52686125 1.1982813 0.10952471 -0.43513608 0.106601246 -0.36173612 0.45637256 0.5732096 -0.0708912 -0.49310076 0.13464017 -0.8917638 -0.2449004 0.6019914 -0.7288786 -0.10092148 0.9741162 -0.75701606 -0.897763 0.6500296 -0.4742223 1.2716062 -3.2860303 0.29633647 -1.0613873 0.43780455 -1.2300721 0.85611963 0.7646726 0.7057519 -0.5584006 -1.4254936 1.4845037 -0.5070128 1.4272563 -0.17597298 -0.8505425 -0.73945725 -0.87927175 0.7638548 1.4267972 -0.03370306 1.6057173 0.32135472 -0.2642073 -0.35682946 -1.2259424 0.31500098 1.2506938 0.25404018 -0.18880542 1.0177864 0.29146135 -0.91904294 1.4182118 -0.12490639 -0.70238906 0.20017014 0.8962684 -0.45803893 -1.0803702 -0.5905287 1.2772014 1.3958583 1.1484481 -0.934147 1.7665136 -0.40849748 0.5718239 -1.7572397 -0.5549222 0.12024003 1.6990215 0.92182004 0.19961315 0.24335556 1.1731168 -0.7052938 -1.5967461 0.29465145 -0.22793911 1.1643332 2.3227842 0.56091225 -0.45900214 -0.3657527 1.3611319 0.8514474 1.7845585 0.9504833 2.3627942 -2.078853 -0.40286767 -3.252298 -0.44141617 0.44354677 0.042699724 1.0616136	Pentan-2-ol is a secondary alcohol that is pentane substituted at position 2 by a hydroxy group. It has a role as a polar solvent and a metabolite. It is a secondary alcohol and a pentanol. It derives from a hydride of a pentane.
183559	-3.827678 3.5907478 -3.8437922 0.49901265 1.8599762 -2.964687 -9.294414 -0.16762322 -2.130926 0.92023134 3.483421 -3.2184289 -0.11458017 9.545631 -1.4578611 0.8178364 6.33905 -0.2145659 -13.233595 4.9542747 -6.6466427 1.0313851 2.6950085 -6.341644 -2.7570102 -1.8566734 -1.5829644 5.5140376 1.525061 -1.2437309 -2.7904773 1.1944468 6.105213 6.3219256 0.730306 3.3863294 6.4714785 0.90664476 0.56590176 -3.8156784 -1.4656959 -2.3145955 -1.4718142 -5.631725 -4.4275913 -3.7798243 7.3186774 -4.7250175 0.35234421 -0.016858071 5.957075 3.2407436 5.218046 3.179521 -3.4195342 1.9013258 -1.6332855 -6.514232 -5.3356867 -2.4553564 -0.14140967 1.9651197 0.20966734 1.1970696 0.6791059 2.9691012 1.4914322 1.3301983 -0.22758892 4.692228 0.21126558 5.182934 -0.23183523 -0.4129053 -4.9795275 -1.7013795 0.09779707 3.287551 11.212591 3.5913358 5.7176566 -3.1652443 -0.36057618 1.3888388 -0.5772093 -3.9193377 2.7719533 0.30204734 8.750127 -0.05506552 -5.224663 -10.886735 1.2161424 -0.42825174 0.5449207 3.1933608 1.3347089 -1.1518592 -4.6410065 4.2972894 3.4128513 -1.9650062 -2.5309572 -2.6681736 -0.04395949 4.363052 1.8343385 2.6309116 0.39367336 4.0458713 -4.3225527 -3.2481103 -1.3522768 -5.2418523 2.4493423 -3.9216948 -1.2792754 1.4606954 1.0729231 3.9070218 4.004283 -6.7719264 -6.506225 -2.9532776 3.6760736 -4.2864103 7.308974 4.3171644 0.25087333 4.6897755 4.621598 -5.5467067 -10.648978 4.5322204 8.484472 4.862141 -0.5546501 -5.4181824 1.784554 4.0313478 -0.59921616 0.94122195 4.9032264 6.29809 8.17371 -8.081678 -5.281087 5.9280148 -7.940561 1.1208546 3.6644216 -6.374508 -8.536196 3.9919071 -0.90633726 -2.1347473 4.556616 2.5967581 -3.1593277 -3.247331 2.497572 -0.810816 -3.6923752 -0.12145014 0.6257817 -4.4160824 10.473302 1.6832445 -1.1069448 -3.9822767 -4.1663356 -0.86870986 10.189258 -5.9593735 8.517285 -7.3743534 6.208744 -3.196441 -4.0515556 2.806634 8.069118 1.0069476 -0.47830418 -4.1573076 7.361239 -1.1767248 -9.245437 2.5752132 2.3213716 0.7746025 12.869489 0.65995216 -1.8604863 -6.064 -4.471815 -1.7148513 2.7901232 -3.6454816 -1.4803982 1.0598061 5.0928497 -5.58477 3.805611 0.12948379 0.78433776 1.9956168 -4.4043655 -3.6577702 6.0922365 1.1015234 -4.9125986 10.141173 2.703074 4.1741223 9.704079 3.1811056 -2.7329898 5.2375326 -4.4425993 -0.8867209 5.9223833 -10.119925 -5.150942 -5.6630487 -5.4347873 0.11086194 4.5872 -6.382996 5.1813755 -2.918879 3.1184292 11.446653 3.181411 -0.6996313 -1.8557147 1.8476439 -2.6329215 3.1508672 1.4706906 0.4255076 3.0325322 -6.636123 -2.2806163 5.2614136 -0.9722923 -1.3549429 7.648188 1.8727721 -6.436303 2.976481 1.5912718 6.672552 9.889889 -0.06345545 -6.9956822 0.47629175 4.2933726 -8.029781 3.0590532 -5.4376388 -2.9762106 0.8106399 -5.461344 1.0055239 -7.850163 -3.2660658 0.840937 1.3203268 2.135315 1.8698852 5.396753 -2.5870492 3.2673376 10.507867 14.123733 -5.406022 3.69756 7.2380133 -2.1477754 -3.1589835 -10.82334 -6.801609 -10.955667 4.967331 2.4438903 -1.2397704 -0.8911742 -5.7926884 2.390053 1.04635 3.1713927 4.944507 7.806882 -4.997851 4.6603823 -5.075702 0.9651533 8.284744 3.6191587 3.1674755	Tralopyril is a pyrrole resulting from the N-dealkylation of the ethoxymethyl group of chlorfenapyr. It is the active insecticide of the proinsecticide chlorfenapyr. It has a role as an acaricide, an insecticide and an antifouling biocide. It is an organochlorine acaricide, an organochlorine insecticide, an organofluorine acaricide, an organofluorine insecticide, a member of pyrroles, a nitrile, a member of monochlorobenzenes and an organobromine compound.
92136170	-6.320137 16.933558 7.592988 -7.7222037 -7.8759727 -37.141754 2.6897018 -1.7565024 15.228364 9.058105 5.5935693 -9.851385 -14.33927 4.6205454 4.9520907 0.6112124 11.705827 -13.499525 -41.72429 23.287664 -12.855614 -36.161953 -22.334377 -12.446225 -11.9090395 6.532464 11.272431 15.330422 1.2998692 -15.83691 7.0606575 -12.9251795 1.829098 19.603981 27.322115 7.34828 -11.356904 20.588348 0.2833798 3.8250432 -20.537313 10.90953 4.2182717 -0.8224654 -8.991165 0.07430403 -1.7283636 15.556886 -10.558791 35.138832 18.364002 -3.8068237 17.50061 7.9091606 22.196335 4.166352 -1.8767036 26.096619 -5.400519 -7.140364 14.041112 -16.041615 7.381558 19.504446 -14.689662 -1.7299004 16.378649 6.341862 0.5408772 -11.414758 1.5872204 10.444771 -23.974155 3.2726848 -1.0528911 -9.33255 -26.888563 19.077225 3.0792804 7.9120183 -21.891298 -17.044304 -9.619746 8.388456 14.506167 -10.928378 15.183354 7.1918526 21.363312 -1.4335161 -0.031778783 -1.9094281 -1.0478706 12.412438 -4.07208 5.186275 15.715616 2.6844435 -7.815119 -8.06219 20.58014 -3.2071955 -27.274958 -8.403999 14.314725 2.443668 -11.398413 6.141223 0.86727846 15.945695 -14.780311 3.9304876 1.3190935 -2.4145658 28.220917 -17.562046 -9.885473 13.9741125 18.415348 15.127671 11.121346 7.2696624 -22.049063 -7.248696 17.299397 -29.737917 27.407124 23.961637 -20.655931 16.133934 1.2373433 15.3395605 -33.32317 30.693594 40.633904 1.6949209 4.312214 -4.88411 42.234028 22.59001 -12.847547 -2.509815 4.6766696 13.403166 38.986702 -25.962282 -14.466833 30.542427 -18.129805 2.3393228 7.06335 11.3122 -23.735012 8.879083 8.245702 8.333581 37.199566 21.805155 36.022236 -10.206583 -34.56635 -3.4503746 -19.581656 -3.164005 5.892085 -7.7280636 49.867687 12.521073 -24.824598 2.2859445 12.339777 19.497673 18.5564 -5.676809 -9.016224 1.2648983 37.238583 32.96409 -11.198157 -7.355206 -15.533332 -2.04182 -22.256746 9.4849825 5.4219565 -0.39836305 1.7152607 -7.7795796 11.254074 1.9658667 18.09733 13.447868 8.722296 5.2488356 3.242977 14.270618 13.658336 5.352158 7.0133543 1.8758783 -1.0708666 1.7151669 11.997945 23.99013 10.477037 -3.2243598 4.095174 -2.375167 2.7853975 13.609806 10.446752 -3.3415153 -11.3484 -3.6234658 -2.010136 13.943313 -10.337666 -3.2933133 14.362639 -6.252817 0.16651678 4.71538 -7.1105213 22.770674 -18.24714 -13.441572 -15.688505 15.439863 -0.5821253 14.555503 2.2271278 6.2279506 -0.3258895 -0.39516965 1.7940068 -1.3782952 14.697765 1.6347864 -28.87212 -17.887114 -0.9942574 0.49400422 -3.2062497 -5.2479672 17.288942 -1.1816493 -1.0819262 -9.413819 -9.905648 -1.1647799 14.094293 7.3166785 -10.375315 11.869626 8.012154 9.355774 5.3587418 -21.968538 -8.499561 6.360164 -11.487583 -15.641095 4.9687634 -0.8218986 3.969267 -6.278435 14.279097 9.593492 22.30594 -11.362105 3.7639618 4.030013 -3.1398776 4.3868284 29.153307 26.278284 -6.786593 -12.388572 8.995703 10.943232 -4.366761 1.8777652 6.139293 2.7349334 19.842312 -15.441689 -12.402755 -1.510758 22.141228 3.9781134 18.349726 -20.204681 37.881596 -8.428804 1.8659072 -36.99534 -6.363402 -8.2186 19.70493 12.639537	Alpha-Neup5Gc-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino tetrasaccharide comprising an alpha-N-glycoloylneuraminyl residue, an alpha-N-acetylneuraminyl residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide.
6451159	-2.4929805 6.6951203 -1.4334769 -3.3352938 3.388773 -7.0571575 -10.478986 1.444396 -6.45231 3.6300652 7.9823723 -5.3427243 0.024128206 7.13538 -0.76327074 -1.4709339 4.1709423 -2.3109908 -11.649122 6.91193 -11.852235 -1.3884554 2.7325053 -9.055171 -3.7056656 -0.6101946 2.4887528 5.9995403 0.25985622 -3.0911093 -2.5169435 -0.27025205 3.0288458 6.272543 -2.0744722 5.2610927 9.212006 3.2953107 -1.6851077 1.1790465 -5.260835 0.73840964 0.6322628 -4.9318557 -7.076148 -5.333111 7.3232665 -4.5292006 0.17061567 2.835222 8.065194 5.639029 4.7854753 1.4481344 -2.179411 0.778631 0.9646465 -6.538909 -6.143218 -2.3756304 1.872764 -0.359406 1.7340163 1.688393 0.3780958 2.3775432 2.6039393 -0.30946097 1.689183 3.5151348 -2.6569784 5.7659006 -1.9613023 2.331722 -4.412265 -2.2154899 -1.3323476 4.3002863 8.34155 3.2061324 4.8093176 -3.9240158 -0.50190336 -0.64377594 2.370736 -5.199273 2.1252506 0.58955395 11.507436 0.010285914 -5.8343267 -10.440945 1.7434179 1.436584 1.3742882 2.1022651 3.1319032 -1.2061776 -7.1790166 3.4239933 1.489378 -1.6686845 -1.9568832 -3.1311922 -0.7551574 4.0424485 0.609045 0.42302534 0.9307107 4.994779 -5.644015 -5.390728 -3.8913045 -3.0362146 1.9764303 -5.090643 -0.8647635 3.5391452 -0.12133458 3.9683664 5.814219 -5.0908885 -7.475621 -2.7748256 5.8641896 -8.306606 8.777056 9.351797 0.7312976 3.7236137 9.07197 -2.055817 -12.042031 6.49061 8.518433 5.16348 -2.5693107 -6.3939695 2.8519099 2.9467745 -2.191654 1.4603168 2.5047927 8.089376 12.67202 -13.688175 -2.8078175 4.4081283 -7.5132394 3.8509393 6.8958683 -7.856438 -8.56887 5.6022863 -2.6960986 -1.519775 6.974387 4.1190944 2.4893656 -7.395914 -2.1697788 -2.3600607 -4.3206706 -3.1307662 2.5398784 -4.279972 13.6884775 1.6882994 -5.03402 -3.4971719 -2.7105248 -0.6281702 10.180668 -0.6568546 7.9126782 -8.013795 10.314837 1.2853539 -8.045199 -1.5865421 12.177961 1.3415881 -4.8392105 -1.468792 9.288541 1.5391424 -9.237907 2.3491786 2.3798866 3.3339026 11.670927 1.0964715 -0.4658427 -7.3266773 -3.3123233 -3.0193052 4.227042 -0.32362863 -2.8218114 2.5744085 1.5876865 -6.1368585 2.185866 3.2136993 -1.2248257 1.66823 -2.129468 -2.63529 7.7118335 4.4496527 -3.4408576 6.7779226 2.623432 3.3967655 8.076228 4.159699 -6.6708493 4.126918 -4.5461683 -3.354889 5.3357334 -7.6558566 -9.019912 -4.4617863 -9.30998 0.13529405 4.385431 0.4240534 1.5542608 -1.4524044 3.8820012 14.141357 1.3960197 -4.501645 -1.0588707 2.8773715 -2.163703 3.062285 2.0959291 -0.49013045 1.87519 -1.7909709 -1.565731 4.9370513 0.92356366 -2.2850425 5.6857996 1.3447648 -8.635793 2.9009233 3.3148062 9.923685 8.405412 -1.5586365 -10.059511 0.031834275 5.05595 -6.749551 2.3304987 -5.54872 -2.1546102 -1.2577722 -5.3958874 1.8919011 -6.486452 -3.6700408 -0.1197846 1.4462299 2.9271834 2.6538858 4.646406 -2.0447454 4.142743 6.879428 16.365658 -5.755207 2.7160714 3.9520268 0.39226794 -1.513221 -9.925876 -4.701194 -8.973712 9.074321 6.335301 -0.73232967 1.806897 -5.421582 2.8695016 0.6175014 6.394336 3.205233 8.945479 -4.086003 3.4909198 -8.981904 0.82351166 6.4152746 2.1156714 6.120517	N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butyric acid with the amino group of benzylamine. It is a monocarboxylic acid amide, an aromatic ether, a member of monofluorobenzenes and a member of (trifluoromethyl)benzenes. It derives from a benzylamine.
168038	5.96728 5.9481936 -2.5112686 -3.8586147 -5.1248355 -8.482757 -7.1577673 -0.8061689 1.0305688 9.120154 6.6089816 -9.658939 -2.1000614 12.263003 2.2659738 1.4061506 7.633528 -4.4878163 -9.905644 7.205999 -10.482216 -9.35796 -10.107562 -3.1473012 -10.439101 3.425347 1.3752341 17.379341 -1.7888994 -7.7655134 2.2981677 1.3811857 -3.4555054 7.2580495 13.3667345 0.9838141 -2.76925 4.384458 -8.770199 1.5816847 -5.5461264 0.8858801 10.911154 -0.8156905 -2.9057224 -4.1828003 4.2850857 -1.5368204 -2.0173512 7.9113736 7.0941443 -4.2111964 6.5595946 -1.3720323 3.363429 5.9515977 3.5229475 6.891012 -1.8322624 -1.3021939 5.6623263 -10.853044 -1.218006 13.170697 -4.1773686 -2.5346901 3.8596568 5.141015 1.1898293 -3.9515467 -4.875967 4.885113 -7.1524644 -1.1918277 3.5125134 -6.2356586 -3.361058 10.363413 4.4562616 5.544467 -4.3512444 -0.92855716 -0.8142512 9.174413 3.944855 -9.612848 6.476567 -4.1749725 15.831954 -6.01404 3.2269197 -3.2769613 -3.2121072 2.1244931 -1.831125 7.814881 -2.8834825 2.3080459 -5.1696877 -0.33410656 1.2197845 -8.899518 -9.084132 0.21096349 6.1116076 3.3983073 -9.850403 -5.5274014 -6.6700997 8.1739435 -9.668616 0.28642255 2.574984 -0.19498535 6.5560985 -6.5554886 -1.0481516 0.861223 6.443752 9.508804 4.5123286 5.2143326 -4.1531844 -1.044862 6.664182 -11.626286 11.170837 7.6339154 -6.599867 7.9304237 7.1895075 1.7434318 -10.821742 2.1120427 8.54927 0.92704093 4.539967 4.86226 10.974939 6.3248105 -8.003477 0.8045639 0.6336776 6.1175857 1.6886649 -8.269847 -5.6885843 5.4008346 -5.5857744 1.058536 -4.3257046 -3.9417918 -8.741996 4.605587 5.6324053 -3.6953857 5.6007648 5.8479424 7.540596 -3.9715195 -7.346529 2.2990503 -6.8611856 -6.3708215 -11.303196 -2.047194 8.947562 1.2861546 -4.141107 -2.024976 -1.6763299 6.7755704 0.5019783 2.105994 -3.9373024 -3.8431213 1.2369615 11.598827 -5.2318587 -1.7187277 -2.487122 6.7999067 -7.8803616 0.33806428 7.451576 0.7322365 -1.2171143 0.5989248 4.055896 6.258948 7.604307 9.138323 4.8508735 -7.7261567 3.223959 2.0110567 7.018049 1.4713789 2.8616452 3.70787 5.0148745 0.9013093 7.799308 8.278532 5.705314 5.6407366 2.7174053 -1.1921866 2.2927248 5.316736 1.6235499 -3.5558023 -6.7773023 -5.660649 0.17596263 4.5979567 1.1445978 -3.4674196 -0.737833 -0.6878249 4.5847163 -6.7313643 -3.5035133 0.8162547 -1.3611223 -7.300161 -5.022493 2.0514946 -2.405731 8.318626 -0.10417712 -0.597252 4.362021 -1.9156792 5.16594 1.5771651 4.8467236 1.1651603 -0.81956863 -9.218153 -7.5158324 -0.9077779 -2.0869172 1.5164496 -2.5896063 1.0472703 -1.9959066 4.2624207 -2.8131983 -5.6537156 4.103128 1.987859 -1.8031652 5.252759 -0.09117965 6.8027673 6.3096833 -3.7623801 0.21204896 4.393417 -5.466075 2.4423892 -5.8231726 0.27255058 -4.8043733 -2.3424852 2.735204 -2.9275317 6.322468 -1.6603549 -1.1159585 -3.5920298 -6.9390635 6.31604 9.804642 -1.0553372 -0.66817284 -1.9019239 -1.0239247 -7.420941 -10.679129 -1.915875 0.9406038 2.602078 3.810442 -7.626932 -13.318075 -1.2617542 11.259992 5.2205806 3.464194 -0.34659144 14.035345 -3.5835476 -5.3900847 -13.852449 -0.35664165 -3.0398529 1.290494 5.4130235	(22S)-22-hydroxycholesterol is an oxysterol that is the 22S-hydroxy derivative of cholesterol. It is a 22-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
8271	-0.92750615 5.1168656 -2.9001553 -0.42856196 -1.9048079 -2.4251976 -3.8383048 1.7286003 -1.198076 0.792644 2.8286755 -3.9494824 1.300578 6.4364667 -0.30873513 -2.4567764 4.0294194 2.6971262 -5.671504 2.488122 -2.3357837 -1.3849015 -0.7023556 -1.459986 -0.72666204 -2.773282 -1.7071263 3.6334877 -1.9724829 -5.8197 -1.7178049 -3.3971956 1.2257133 3.876425 1.4794606 2.6049497 1.3752515 1.3973737 -2.2720895 0.09070532 -0.16003881 1.9205928 3.0561907 -4.2051063 -4.292318 -1.4151723 3.1846395 0.436541 -0.28401318 -1.3209072 6.0255013 -1.066931 1.3316797 3.5763211 -5.283988 -1.1319813 -1.4227365 -4.669884 -3.9182692 -0.8863615 1.0627058 0.61459565 -0.92349404 3.8181214 -1.1450607 1.1884917 0.02227521 2.8769505 -1.4628518 2.3327966 -2.3808765 0.4890353 -1.4426887 -0.8853725 1.2397121 -2.9201665 -0.84904516 5.59696 4.7472067 6.3320947 3.1569073 -2.85256 1.4205123 4.8568425 -2.6602864 -1.5737512 3.136817 -2.4304924 6.3957286 -3.5497003 -0.18709227 -2.0996187 -0.07552719 0.3838412 -2.2017329 4.917938 -0.05280444 1.0929627 -4.195315 -0.06995189 -3.6029618 -2.7099154 -4.3704524 0.100558996 2.8519416 1.2545141 3.4022055 -4.3448725 -2.0710268 3.843896 -1.5037311 -3.8375242 -3.806698 -3.3971672 5.555166 -0.56273335 2.0513763 -0.43067735 2.2252805 3.8345897 0.6003185 -1.6918106 -6.4045844 -0.49388084 7.3402348 -5.6651263 5.114207 3.2820392 3.8065252 3.7171588 4.616673 -1.4386739 -6.0759573 1.4362392 7.2249703 2.275828 1.7193211 -1.303797 0.8256501 5.853135 -0.47302863 0.17269441 -0.7905621 1.9795362 7.510926 -1.0053161 -3.152859 3.6946766 -2.4810684 -0.5929673 4.9104295 -3.202364 -12.114267 1.0957906 -1.1596377 -2.666114 2.9411373 0.8748217 1.4095871 -5.263715 0.07751903 0.49131042 -7.3719316 -1.2150042 2.2868223 -2.9279077 9.102129 2.9232376 -5.1868086 -4.223963 -0.24283421 1.5327904 5.3905034 -1.3653336 1.4783912 -3.7870734 3.7626762 1.7908382 -3.7625732 2.365972 3.1446934 -0.19065456 -4.156182 -1.7936196 3.5778348 -1.8724067 -6.02079 6.1969094 -0.4029832 -0.26781547 6.320252 0.9521345 -0.3089667 -2.819605 -2.1378965 -0.6699145 4.7256618 -0.6148453 -1.3142648 1.326357 0.82011247 -7.167032 0.658929 3.1808038 1.5468906 2.6209533 3.7303355 -4.9549813 4.4293313 2.405612 0.89929056 5.206273 2.8865886 1.4795634 4.4969635 -0.022944994 -1.784268 1.4818463 -2.151536 -1.3597248 2.9099038 -8.412365 -2.9993284 -3.0890832 -6.780545 -1.7293988 3.448893 -3.4742427 0.34193766 -3.5533729 2.4042408 5.2559175 3.1566763 -1.1933298 -1.0619569 -0.7694773 -0.8837756 0.082383126 0.72349894 -2.3503494 -0.037529215 -5.782187 -4.2879786 1.1846603 -1.5025218 -3.9243922 3.3598926 1.2192152 -3.9835477 0.5127083 4.499874 4.8161936 1.3404994 -1.9187211 -2.972959 0.84532344 3.3366652 -2.7586517 0.38370284 -5.2951717 -0.41249758 -2.3677027 -7.153272 1.4964718 -4.018395 -2.106859 -1.1013714 0.60217416 1.7372947 2.0991008 4.3014054 -3.4628625 -0.12846097 7.493802 5.76525 -2.08351 2.6393309 4.968207 -1.3957684 -3.9750743 -7.218509 -4.7669687 -5.3211417 5.6230574 3.4804304 -1.4531426 0.4644961 0.9810245 3.4592874 0.7189186 1.3791444 0.8914771 8.588327 -1.9785385 2.1749926 -4.068989 2.3272724 -0.5145707 0.26701158 4.113158	Mephobarbital is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant.
91825733	10.212809 24.796713 -0.94119644 -5.637073 1.4996488 -28.43082 -7.8183 11.956559 8.113157 19.66272 21.29954 -17.797066 -0.9541657 20.713276 9.453616 -6.049969 17.587025 -3.3865962 -38.446762 21.003046 -23.81003 -23.417757 -27.118677 -14.003642 -22.984457 6.391981 2.750274 29.733145 -6.1728144 -18.397999 -0.18059556 3.4963863 3.8988826 19.595625 26.433418 7.653716 3.457598 19.157288 -1.689083 2.1757798 -16.522594 5.6755996 5.3023663 -9.53207 -16.421562 -3.3275456 11.263535 -3.8166218 -5.26418 12.674138 23.647673 -5.8176594 14.165096 9.552313 19.328598 2.8553488 2.6840167 3.295105 -9.996497 -11.932903 9.247701 -14.464615 6.853875 21.17447 -10.010966 -1.1728374 7.5974507 6.5078287 6.209197 1.8325683 -2.4979472 9.9819565 -23.944326 6.752818 5.4350586 -2.9468803 -19.501938 17.096085 10.021168 10.40629 -9.908781 -11.933394 -2.0232637 15.607521 4.444635 -9.334331 14.993619 1.3851938 26.486376 -15.266284 -0.33763754 -4.9040475 2.66544 6.7130456 -9.020401 5.475131 12.786139 -3.4161098 1.0307119 0.0561505 9.027392 -2.8094468 -18.771017 -2.266725 5.857434 -0.76872367 -4.869541 -8.82962 0.30687392 27.918726 -24.881815 -2.4668956 -6.487344 -2.873526 19.159805 -7.344762 -3.5802746 -0.4376957 16.048834 18.453655 16.319918 1.4699535 -27.202314 -3.7035873 18.137476 -27.79259 35.73003 17.593279 -7.1616006 28.595322 14.879069 4.7142787 -26.302383 19.63895 32.58754 4.438548 12.449951 4.3392344 32.211655 23.876442 -6.203012 -4.729426 4.5261884 21.597433 24.475544 -23.820116 -12.041653 28.170597 -24.628126 4.0990715 11.851284 -3.3028305 -28.400997 5.3185396 -3.5355978 2.5980258 24.131104 21.934448 25.23439 -15.590741 -16.686054 3.0573835 -29.225155 -11.716133 -3.1105685 -14.315171 35.346893 11.2328005 -18.929108 -5.4526253 4.7338314 12.178736 13.330651 -4.6312065 -0.06772811 -9.713707 20.77607 15.508072 -1.6306525 2.5439038 0.021225855 2.6407819 -13.973726 -2.886032 18.943886 1.2030959 -5.07285 -2.2586982 2.8096998 -1.3112475 22.49844 14.538287 11.131926 -11.380903 -3.6196284 8.399332 10.060565 -5.8899317 -2.4081793 -0.4443888 -3.7548974 -11.536086 17.25006 21.066824 6.8015995 11.037557 5.435157 -5.228181 12.389388 18.296537 4.2851524 4.873704 -3.063775 0.5106359 5.901295 14.269279 -4.1085944 4.86409 9.405508 2.430899 2.9932644 -15.528136 -11.346994 7.72489 -12.810411 -15.83034 -4.867027 2.0895183 2.9314976 -0.23376316 -0.92159146 11.461814 -1.2690089 -7.4297895 0.747328 5.665237 17.72639 -3.110799 -2.7017548 -12.949458 1.0876911 -2.1388428 -6.863731 -2.135882 3.957474 -5.20074 2.9674952 -3.3270724 -4.6458035 -6.2594366 15.407853 9.451013 4.6637845 2.1188543 -4.4051394 14.688406 8.199844 -21.271126 -1.248173 -1.4617836 -10.950555 -6.847594 -9.618647 -0.7598368 -2.4663277 -9.3233795 9.362112 1.6074605 11.656411 -6.59265 -1.2289772 6.402191 8.9038515 5.715245 27.763138 0.87754613 -5.0177693 -13.610466 -3.4235914 -4.957293 -7.5350933 -10.4031315 -7.040422 3.2889318 11.248925 -18.287006 -10.052371 -6.0945783 16.025331 -2.826009 13.964322 -6.691405 23.635643 -4.806305 -0.8659116 -24.140396 -0.24224214 5.4849124 6.2296796 10.361001	20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 20-methyl-3-oxopregna-4,17-dien-21-oic acid. It is a conjugate acid of a 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4-).
3702657	-0.016642421 0.7455901 -0.8528526 0.52321017 -2.8790386 1.0669258 2.1134405 0.49382684 0.02447391 0.35348135 1.1057943 -0.071540534 1.1390969 -0.7472806 0.86407757 -1.3425457 -0.50242764 -1.2285335 -1.4320531 1.3051819 -1.6865172 -0.5347575 -0.97756994 -0.39589623 -1.9253123 0.11778205 -0.76761436 0.40578058 0.40258276 -2.2051647 -1.6292322 -0.35058844 1.0383306 1.1664649 1.1381862 -0.2651534 0.2657044 -0.46128607 2.1350586 0.16845132 -1.0677258 -0.37589377 0.81309843 -0.48831916 -0.66511214 0.5930775 1.6952178 -1.043792 -1.3463299 -0.78310037 1.4402547 -0.29223332 0.41737914 0.662409 1.2902386 1.1829926 -0.55778384 -1.1596375 -0.03845076 0.31187528 0.0017736796 0.26894 -0.2855543 0.5551764 -1.3394774 1.4058769 0.9277414 -0.0695387 0.18579873 -0.48745075 -0.3222004 1.1576527 -0.67065716 -0.48497248 -0.68312794 0.2056764 -1.0947459 0.9167722 -0.1808663 0.7813573 -0.77976096 -0.729995 0.16299927 0.91238517 0.024730485 -0.68533987 0.0014758483 -0.7307601 1.2071824 -0.47498477 -0.11758226 -1.0287478 0.1416394 -0.35654444 -0.10823324 0.18445963 1.7893485 -1.2032568 -0.7422999 -0.011571924 0.90464497 -0.4568271 -0.48350942 -0.3113652 0.4420576 -0.464978 0.5630264 0.07632153 -0.5631747 0.7676766 -0.21719494 0.6359393 0.1660313 0.26665977 -0.7124855 1.3633485 -0.25871766 -0.87310994 0.7722514 0.41118616 -1.0997005 -0.343197 -1.2849061 0.17233956 -1.0369961 -0.61191523 0.0873713 1.1879088 0.24751835 -0.04712452 1.0439297 -1.1414835 -1.5593781 0.025242193 0.62540567 -0.009325191 1.1220924 -1.0583918 1.1203188 -0.025844574 0.5489808 1.8632342 0.095466614 0.86476713 2.0008624 -0.56141114 -1.6768965 1.6103284 0.70451283 -0.092974156 1.0176 -0.3434385 -0.64292985 0.17515141 -0.6954739 0.86049294 0.8778736 0.4543078 -0.8262305 -0.71165955 0.19768825 0.25995606 -0.6043601 1.5346701 -0.14946468 -2.7996595 2.316825 1.2260567 -1.3186606 1.1538827 -0.23989329 -0.34977752 0.22624642 0.50362587 0.8816152 -0.2767108 0.47247076 0.11771978 0.9303589 -0.15336864 -0.15635672 0.02693928 -0.81605506 -0.15399334 -0.8158566 0.9792048 -1.6068166 1.1422203 0.11215301 0.29939938 1.1179934 1.8613937 0.5469684 -0.2518754 0.71288383 0.29676047 1.242902 0.09211776 0.9452938 0.055995032 0.16299318 -0.5803368 1.6700132 1.1311401 0.33419257 -0.21806598 -0.42585856 -0.7960515 -0.4177376 0.9055306 0.06396039 0.8839605 0.7800378 -0.025265826 2.1053395 -0.24632074 -0.9335012 1.5780153 0.6907828 2.371385 1.8992612 -1.7800386 0.3792961 0.3763516 -1.8702364 -0.2643636 -0.18348247 -1.0208272 -0.024654537 0.22477823 1.0700991 1.7348617 0.7056741 0.76237506 0.2037696 -0.39520147 -0.85249 1.3092537 0.6052472 0.27258277 0.4291614 -2.475803 -1.3338902 0.8831086 -0.99901915 -0.4223789 0.98473585 -0.057599172 -1.9033341 -0.9060277 0.24301493 -0.4543769 2.2816105 1.2961135 0.3384941 0.91250026 -0.306542 -0.5544595 -0.17440554 -0.74506223 -0.46510798 0.76839304 -1.1996782 0.48470202 -0.021198962 -1.0465518 -0.028336506 -0.89873016 1.765751 -0.1579448 -1.1550913 0.77044797 0.28827515 0.5844898 0.977708 -1.303303 0.9631399 0.743002 0.3166812 -1.085478 0.38922864 -0.8927495 -1.0324857 0.9876361 2.1072288 -1.4339101 -1.2902707 0.8372057 -0.010240354 1.0526284 0.94033206 -0.79861176 0.63386095 -0.75006515 1.5554245 0.3118809 0.4934285 0.2676779 -0.1751301 -0.775418	Hydrogenselenite is a selenium oxoanion. It is a conjugate base of a selenous acid. It is a conjugate acid of a selenite(2-).
74603325	-0.31473953 2.5124097 0.44320217 -4.62106 -2.559415 -6.8739624 -2.337084 2.235754 -3.4428968 2.036274 4.679775 -6.014399 0.997015 1.7857518 -0.46637154 -2.2997518 -2.4384956 -0.24569911 -4.3202076 2.1934795 -7.583868 -3.985084 -2.620483 -6.164042 -0.9860363 0.7453722 0.9456585 5.1323037 -2.2382662 -4.3033576 -1.3809996 -5.260302 0.34327203 2.043536 2.0312514 2.6207244 0.5522949 1.9974432 -1.177506 5.8590803 -2.9060504 -0.4906413 1.7231855 -1.8616455 -3.0019898 -1.2180787 3.9053087 -0.7489884 -2.286949 3.1145263 6.735318 1.0749971 1.2631565 2.9600735 1.1467937 -0.86110145 0.93316936 -2.3689353 -2.4229846 0.38261795 -2.1412668 -1.5044893 -0.06026489 2.2513301 -1.6010143 3.0530448 2.2127311 -0.0272125 0.8997855 0.308853 0.4794573 4.4852085 -3.6707597 -1.3142248 -4.0530577 -1.4113665 -3.5972295 1.8289094 1.0698664 4.67627 -0.9346445 -2.9389338 -0.65520024 0.24753383 0.71970737 -2.845834 0.19286594 2.3777616 3.3773012 0.5230992 -1.4507792 -2.457541 -2.1469977 1.2130824 -1.8594558 2.665627 0.638366 0.39518058 -5.8342013 -0.3183778 0.9271181 -1.9298806 -3.7707238 -2.8633323 0.083869405 -0.7644238 -1.1541699 -2.9636378 -0.4711345 2.0862184 -1.8091434 -5.0120087 -4.3421197 -0.4199401 3.9323068 -1.5736966 4.5952992 0.9194106 2.0531592 3.0771463 2.1467056 -1.3941337 -3.5693216 -0.8797072 2.8606174 -4.2334495 4.969077 7.1977687 0.8576355 -1.384127 6.4602394 0.19439787 -6.2182717 1.8852516 3.0237868 1.8787323 -1.161963 -2.1251786 5.1274133 -0.43043256 -1.9291239 -0.14780757 -0.10557571 3.9801612 7.1193395 -6.169766 0.4743783 1.3081069 -2.085461 1.076645 2.1117842 -2.655826 -7.7750125 -0.072242714 0.6978018 -1.3349532 3.503373 0.943132 0.9870001 -2.6473053 -2.915321 1.0732092 -0.4900788 -5.575125 1.5292816 -4.9286404 6.4285135 2.6625679 -3.249712 -0.3167529 -1.0736535 2.5839438 1.9734883 1.0949785 0.4392088 -3.8054514 4.798831 2.2635252 -4.346741 -5.731875 6.8678255 0.026281452 -4.06454 0.7180811 2.4751508 -0.052323222 -5.001956 3.0099404 0.36182246 2.9132361 5.959939 3.5297792 0.34168953 -2.6563208 -4.233286 -1.1353072 2.4647522 2.2368064 -0.29169023 -1.5072908 -3.304621 -3.6244698 1.647134 3.8374414 -0.18049304 -0.3514753 2.6001887 -0.23862892 4.430525 2.7323885 -1.0961342 0.37646902 -0.39626867 1.4189693 2.5665355 1.6489849 -4.3834524 0.83927506 0.7164525 -0.6340412 0.9463811 -2.8554707 -5.363653 -0.3370729 -7.5891056 0.42957878 2.7251432 -0.27761215 -3.2429495 0.8625424 1.6850357 6.838294 -1.6702901 -2.8305378 1.8047737 -0.5508914 1.1077999 -1.0716653 0.8083737 0.6099768 1.2206026 -0.83940953 -0.8435027 -0.6273181 1.3632308 -2.7818916 0.4495135 1.7565985 -4.048294 0.48941296 3.0771613 4.5932856 0.5222976 1.5046002 -3.9835718 0.07259585 3.3451881 -2.8412228 1.3669306 -1.9441504 0.90356094 -2.0977423 -1.3270707 1.5042131 -2.7700183 1.9574763 -0.09145066 0.9176025 3.0950992 0.06902696 0.58837783 -1.5378561 1.7494608 6.474345 7.764591 -2.9527452 4.183504 2.2292528 -2.2992146 -1.4219056 -5.486321 -3.565428 -4.52237 3.6409945 4.87119 -0.9197742 1.7548888 -0.37142327 3.5333824 -0.4013489 6.8436832 2.1404932 4.438631 -5.068063 -1.4870768 -4.6187124 -1.5381637 0.060349524 2.4671597 2.3927922	Carboxyibuprofen(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of carboxyibuprofen. It has a role as a drug metabolite. It is a conjugate base of a carboxyibuprofen.
6537101	-0.55694604 3.97865 -0.042591587 -3.1550484 -2.2886784 -6.5161824 -5.3532367 -0.20417285 -1.3601904 3.409359 8.883287 -4.649933 3.0302262 5.827768 3.7873225 -1.7251955 2.8768296 0.54187596 -8.934829 3.5672228 0.29581946 -2.7365174 0.50460166 -5.224149 -2.6113954 -2.6088076 0.56903523 9.236065 -1.5816349 -3.4207637 1.5875884 -2.498736 0.9067413 2.3491077 3.7149172 3.1507392 1.0873786 3.6175816 2.1589117 -0.6020197 0.049447984 4.626296 -0.5113425 -6.0277586 0.7206174 -3.3251522 3.6633103 -1.9279199 0.7428516 2.9000206 6.476784 -1.4743663 2.1293895 3.539322 1.6148539 -1.2312031 -2.495042 -1.833936 -1.8472052 -1.4221898 -2.1350534 -0.53659534 -1.9077872 4.8621006 -1.5702741 1.2845875 2.1167653 -2.2602222 2.8221388 -0.25468612 2.2140343 1.675333 -4.1317883 1.9652072 -2.4421926 -1.0829511 -8.388108 6.7634997 5.181285 4.9466147 -2.3354242 -2.6264448 -0.8366944 1.6150492 1.451777 -1.8869562 -1.9847748 -1.8905269 8.154729 -2.8658144 -2.0618696 -2.4002693 2.0635726 1.7030026 0.33415246 -0.1312259 4.3664775 -0.65663433 -0.83510244 -0.9816893 2.1166968 -4.248719 -4.162199 -2.4210036 -1.8715092 2.354104 -0.8614599 -6.8047485 2.3656814 3.4819582 -1.9907626 -2.1141844 -5.879348 -2.1148913 4.410295 -1.0601931 0.7052296 3.9479568 1.2084216 4.218064 3.2714448 -0.78237367 1.0038581 -1.0001669 5.14257 -10.002774 6.0495977 6.4590034 -1.9500151 4.3536944 3.2959023 -0.079277724 -7.8502855 2.7547925 6.0340786 3.165036 -0.70563585 -0.97856086 6.0637493 6.254911 -3.1604078 -0.502296 -2.8739707 2.0519593 7.1601014 -10.79713 -1.6221101 2.4877703 -4.231825 1.2475742 2.4709487 -1.1123586 -9.22831 2.454625 0.8501344 2.0787835 2.925449 1.9531294 6.0037737 -5.3233895 -7.02073 1.1198902 -1.3620069 -3.7036648 5.273824 -1.6937355 6.149603 7.127119 -5.5041776 0.36644495 3.2386458 5.110011 2.5607924 2.1783807 0.5261898 -1.6921802 5.9696445 4.1559377 -4.8862934 -1.694552 3.1021264 -0.39813012 -6.2153482 -1.3575475 1.7183167 -0.5888234 -5.5730386 1.9887483 -1.0300709 0.82660925 2.9975696 2.0067859 3.047248 -0.8049083 0.44513983 0.20421405 5.6263285 -0.19918129 1.2413785 1.3156157 -0.26377007 -2.5060995 1.5638088 3.6322694 0.6542487 -0.40499032 0.2609857 -0.48523766 3.7727544 2.4999754 -2.3220954 2.1736472 1.7879015 -3.196697 3.4757607 1.6932405 -0.7000692 0.47154152 2.935682 0.7159024 1.7276651 0.084258854 -6.886317 1.2731284 -5.5398026 1.1475407 2.4071014 0.9018113 -0.43117535 -0.0094873905 3.2159238 7.3092847 -0.4141647 -4.038424 -0.6780946 1.6666521 0.21670921 -0.76972604 -3.586357 -2.4333346 0.23265603 0.44777352 0.1922526 -1.4762702 0.030459553 -0.22978267 1.2969912 1.441226 -2.785743 2.0689816 0.6411705 3.2898474 2.189462 -0.58284736 -2.2094111 -1.5574689 1.4820645 -2.76855 0.09188071 -2.9743357 0.07496853 -4.5437994 -3.213064 -0.66005033 -3.8664215 1.6865776 -1.4739186 1.2224593 1.4260881 0.6034641 -0.18378773 -3.422204 1.9920899 6.2619143 4.533285 -0.63095206 0.83941114 2.3857672 2.826343 0.16670981 -7.7806997 -1.8018222 -4.7976904 3.6616235 3.6716921 -1.2228031 4.6381493 -1.5792003 4.3645844 1.9131291 3.4058685 1.665089 5.6767726 -2.200603 2.609346 -4.542373 -0.82663804 -0.21636695 1.9592816 4.4607835	Trans-coniferyl alcohol diacetate is a phenyl acetate that is the diacetate derivative of coniferol. It is a monomethoxybenzene and a member of phenyl acetates. It derives from a coniferol.
50909838	8.216333 42.784813 13.938535 -31.905617 3.5175197 -63.14735 -5.748346 25.838305 0.21333355 20.725779 24.118168 -43.15428 -13.835038 -3.2493703 -1.870658 -16.392815 8.658386 8.448538 -84.50451 29.60027 -39.44977 -53.24291 -23.45058 -59.427757 -27.396267 32.36265 11.608157 48.69033 -21.668734 -35.20613 11.400776 -29.747736 -4.7074986 42.817135 59.40004 24.047752 -26.62656 77.11764 -9.466821 28.043869 -37.59524 -15.425478 -1.2146688 -12.728119 -52.31056 -5.6405115 -11.931993 26.43878 -11.8163805 64.70214 47.76413 9.251994 38.465622 25.802391 44.7231 -22.55488 4.7699013 18.958559 -9.758381 -19.012497 7.064662 -60.61846 15.075989 73.84744 8.094043 2.5523202 13.8843 0.38660288 18.92666 -15.888316 -3.2553034 6.1143904 -47.344036 33.901695 -7.4653416 -4.798394 -37.584267 48.11527 5.6972313 19.195414 -50.66299 -24.823046 -7.230951 32.419426 22.09641 -15.706631 34.57892 20.93638 69.45454 -26.415339 8.61629 20.494905 16.903742 6.182804 -3.121662 -1.4031819 28.348444 -3.4734495 18.102839 16.07258 44.485695 16.36766 -49.941906 -12.437101 -17.70243 23.21795 -1.1394669 7.230254 12.150082 53.171257 -36.51349 24.207764 -26.203115 -5.519957 37.90178 -18.872963 -17.138298 27.076714 46.225098 45.763695 56.08638 21.957027 -59.173637 -12.542349 29.513166 -87.20325 61.880627 66.16933 -19.198294 40.811676 47.313488 -10.965421 -50.84207 53.836235 75.86816 -7.549149 25.508718 7.3569784 90.05319 24.91981 -38.7218 0.84106684 2.5342252 31.299395 86.55616 -81.087 -30.105995 74.67282 -50.341515 12.383308 26.57139 12.835115 -52.340942 16.577946 -16.179077 29.692186 68.11266 67.08784 93.48828 -14.556782 -73.9081 5.323335 -45.60481 -29.600586 33.53081 -7.8287296 85.9049 44.72534 -45.973682 27.127438 32.392174 57.577236 15.095172 -1.827488 -19.340023 0.63539225 89.24954 51.93475 -53.649834 -54.74476 -12.211707 2.7776911 -43.565567 12.222959 36.35106 15.914236 -5.681302 -7.0218277 34.513115 33.978127 28.97931 66.47301 -0.49697423 7.057769 0.37547734 19.658848 20.114418 28.702343 20.69501 7.9552336 -31.082783 -6.6226273 30.597132 43.40688 23.78211 -27.372065 6.184267 -0.29226935 6.0348473 28.443832 -3.702255 -9.457845 3.5102944 -37.17224 -6.380707 12.587339 -36.043644 -8.767571 49.79609 -21.100058 -18.088726 23.194277 -23.770412 44.856144 -85.80281 -11.465819 -39.959904 18.56676 -22.616175 39.027668 6.326969 18.824385 -18.956875 -21.458303 7.0511837 3.0823624 67.38333 1.6935394 -48.530434 -15.863526 -5.1710663 -10.698755 11.127986 -14.179483 38.215946 8.472033 5.52475 -24.305439 -24.02726 19.656033 37.171314 5.443523 -17.897402 18.343122 14.13451 6.2291822 26.630707 -57.464886 -32.803772 -3.9952233 -8.322849 -36.20094 6.8439384 -19.444859 32.83509 -9.137322 16.82003 -16.78392 49.282207 -23.117468 -13.298827 -9.403869 5.349808 6.881218 41.29514 67.97025 -24.382553 -37.764835 36.384594 -4.898573 -19.057354 -8.970769 -8.636714 -3.3317785 50.60905 -3.7286143 -4.4823456 -14.035355 42.875668 15.60942 46.128044 -13.674458 64.71597 -12.134586 15.734952 -71.07824 10.325216 -11.44867 35.27869 36.284863	Heptosyl-(KDO)2-lipid A is a lipid A derivative having an L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a heptosyl-(KDO)2-lipid A(6-).
71768142	2.200747 2.7083979 1.4200634 -5.513731 0.56770355 -4.8062797 -1.4139487 4.8682175 -4.2094097 2.7767189 4.113744 -7.3067994 0.8833329 -2.9555585 -2.395331 -3.5210664 -2.6704779 3.2817075 -6.5372505 -0.4497954 -5.941243 -4.573109 -0.60701644 -10.406588 -2.042423 6.0950427 1.2755529 5.4272904 -4.327738 -4.3534446 0.21224779 -4.956884 -0.61244524 4.2687035 4.8364744 4.3718286 -3.9244244 9.875182 -2.0924058 7.536911 -2.4706619 -7.2123404 -0.038560614 -1.197885 -7.0606575 0.43488783 -2.1265132 2.3269808 -1.1528808 5.05765 6.126826 2.893586 4.172846 4.869067 4.0209336 -4.7779145 2.2588809 -1.2812351 0.2706379 -1.6426429 -1.6698413 -7.922624 1.3027626 8.697642 4.5023756 1.1650504 0.07207935 -1.3399044 1.8616672 -1.6740674 0.3724842 -0.95897114 -3.9040604 3.706662 -2.6090708 0.049226202 -0.64464974 3.2305424 0.4914102 1.009472 -5.6227994 -2.4531233 0.2579062 4.4604297 1.9569174 -1.4394231 2.5766692 3.3591561 8.132331 -2.9909952 1.9444774 4.60279 2.9434915 -0.8816441 0.1872986 0.2688311 0.93229914 -0.5188813 2.5785773 5.55858 4.4811964 3.4850557 -4.1995463 -1.6216171 -6.279176 3.4474478 0.5139667 1.7804276 2.2526393 6.5104246 -3.723409 3.3323152 -5.523135 -0.63191676 1.924001 -1.2511578 -0.092427135 2.6015291 5.34222 7.0183034 8.909446 2.6850603 -6.0216317 -1.1109365 2.072922 -9.691782 5.2878885 8.710803 1.0456123 3.2956662 9.312562 -4.604503 -3.8135877 3.207275 5.3182893 -1.2323914 3.4880176 1.6054267 10.634593 -1.5442188 -5.0494976 0.9278098 0.27089015 4.87373 8.6745825 -10.991628 -3.1576874 7.2305913 -4.5874 1.4425772 1.7315415 0.10005298 -5.6526246 1.6820511 -3.1076005 2.3841188 5.539994 7.08738 9.680765 0.39691192 -7.4173975 2.23693 -3.8761938 -6.2974634 5.427568 -0.23281989 4.9003215 6.3183303 -3.8815227 5.4324265 2.4459133 7.7386236 -1.2051437 0.5984848 -1.7202517 -1.0869666 10.221452 4.853698 -8.999921 -11.501331 2.223177 0.9963341 -4.4696727 1.6591066 5.3562555 2.6692317 -2.3391116 0.71636236 4.6143475 7.4053392 2.6231349 10.272121 -2.4004598 -0.7115458 -1.5235983 1.418875 0.55110776 5.2931943 3.2624967 0.27309147 -5.6125326 -0.49946168 2.7788846 2.9949753 1.0983163 -5.918264 1.0237143 0.68655807 0.9442102 1.4195668 -2.684062 -1.358681 3.4906697 -5.8968077 0.7839867 -0.58491194 -6.6988616 -1.9396416 5.8535795 -2.7837977 -2.5541916 4.215416 -3.9750586 3.6283853 -13.944922 0.99486804 -3.4771762 0.203288 -5.6167564 5.8461623 -0.2631963 2.2158134 -4.323602 -3.2272835 1.461392 -0.4535905 8.120053 -0.12144756 -2.820349 1.1213495 -0.144497 -2.2463775 2.2821865 -1.7511847 3.5869217 2.0251963 1.8123071 -1.3551116 -3.6037097 5.0252686 4.885711 -0.05962649 -1.366528 3.1140382 0.018827736 -2.1675873 4.697108 -6.0698214 -4.268169 -2.7873323 1.5235616 -4.283502 -0.35781613 -3.3197696 3.58159 0.7829943 0.7921063 -4.734996 6.7008443 -2.7014332 -3.184361 -2.859323 1.2625422 2.9298286 1.7044232 7.0592012 -2.1126835 -3.1404474 4.369525 -3.4281464 -4.32399 -1.3522993 -3.120016 -1.6572082 7.3628516 2.537238 1.1168352 -0.4819979 4.7848425 4.042481 7.6441793 2.2212818 5.0077624 -1.4068065 1.6012739 -6.539211 3.4290087 -0.59870726 4.390591 3.7022324	(R)-2-hydroxyhexadecanoate is the R-enantiomer of 2-hydroxyhexadecanoate. It is a 2-hydroxyhexadecanoate and a (2R)-2-hydroxy fatty acid anion. It is a conjugate base of a (R)-2-hydroxyhexadecanoic acid. It is an enantiomer of a (S)-2-hydroxyhexadecanoate.
637203	6.390443 9.043927 -1.3075774 -5.4985204 -8.779366 -9.407612 -6.570232 -3.1078749 0.51235634 9.560734 9.538589 -9.608958 -2.1390364 13.991789 4.476176 1.5251987 11.055897 -3.6956475 -13.969232 8.407925 -8.38081 -12.880928 -9.679041 -1.2041744 -12.238772 3.558929 1.8822176 17.858225 -0.90389884 -8.020059 3.1115346 -0.9217734 -4.699527 8.841226 16.91926 2.3890035 -2.0768485 4.9604044 -7.9140177 1.9425662 -6.1577454 1.9014475 12.5889635 -2.451171 -3.110498 -1.9881722 2.536443 -0.7265894 -3.6424198 6.309278 9.1947975 -4.815193 4.7066984 -0.6695017 2.607716 8.806746 0.25644454 9.83914 -1.3229969 -3.316067 6.91361 -11.422437 -2.9405286 17.04314 -4.761995 -3.5939841 5.0311217 7.443338 0.59821427 -6.9931602 -5.4656787 4.5681615 -9.959528 -2.284888 4.4671116 -3.772659 -4.1419787 13.899609 4.8016515 7.8070455 -3.651243 0.3356785 -0.35877213 11.623336 3.4618866 -9.089833 3.9266264 -6.521412 16.222544 -5.9028363 4.4096174 -3.7731898 -3.7598505 1.2615775 -2.3863392 9.417381 -1.5250226 5.621384 -8.183585 -2.001056 3.5099518 -10.073002 -8.072871 1.4235891 7.8814807 4.0039606 -9.678748 -5.8453474 -5.9429116 8.892928 -9.943663 1.127578 0.99556273 -2.3016663 9.130191 -5.5529594 -2.7438068 1.3309757 6.031967 10.722662 4.7992587 4.1012406 -4.22959 1.2099905 8.870999 -13.85474 11.378939 7.701962 -6.6862855 5.851537 4.3903766 1.4560184 -12.418487 0.6065663 10.533172 2.5635943 4.2672095 3.0672388 12.617186 6.586077 -6.3034883 0.5435339 0.18094057 4.1501594 2.1446621 -10.261533 -8.614207 4.839427 -4.408204 -1.6112341 -5.5583234 -3.6730733 -11.070547 6.1997786 5.4187145 -2.7291334 3.6164346 6.6215997 7.271272 -5.1416655 -4.5860677 3.662823 -4.0089498 -4.9361553 -10.740095 -0.14383431 11.927648 2.5986414 -6.4328485 -3.903711 -1.7517378 10.027803 0.14925377 0.986788 -4.8165827 -3.1219895 2.3955417 9.469211 -4.905775 -0.7267114 -4.8912244 5.0202146 -10.601569 0.4609805 6.820469 0.49992368 -5.8046103 1.9903642 2.6958385 4.6436224 8.618092 7.9432125 4.446631 -9.418722 6.66529 1.3494577 10.618734 -0.49997017 3.8143473 4.428889 6.041359 4.062388 5.3139524 7.903439 5.5308847 4.9038568 6.0788884 -2.8725023 5.679624 4.8133435 3.123236 -2.5683548 -6.9717784 -6.7494698 1.463695 3.1379602 1.4254227 -1.9644196 0.48123088 1.6787796 3.730719 -6.755476 -2.977058 0.40476525 -2.3693619 -7.9026656 -5.8485513 3.3531988 -0.14185095 8.784701 1.7269644 2.0458043 5.209482 -2.7792172 5.411381 0.6434382 2.5856004 -0.69117975 -4.5008693 -13.030924 -8.7087555 0.4517057 -3.3471274 2.066403 -4.240403 0.15291582 -5.1924944 3.6402476 -5.5740166 -6.1411176 4.351914 1.4439584 -1.9099524 5.1269617 1.7291646 5.773023 4.66188 -1.4458835 1.1759762 4.0741205 -7.545653 1.7603306 -6.9095726 0.73743355 -3.5467184 -2.220325 6.6379423 -1.0435269 5.409925 -2.8281457 1.0754122 -4.1115885 -7.5735097 8.87211 8.996986 0.6043613 0.70830554 3.9174972 -0.76871943 -7.2103195 -11.849173 -0.67846036 -0.89950055 5.0064316 3.2461276 -6.0255547 -14.054208 -0.408138 11.369873 6.448277 4.8015246 -1.6751378 15.8525 -1.4981424 -7.108717 -14.949677 -0.56833076 -3.260874 2.6195872 5.853494	(22E,24R)-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetrol is a 3beta-sterol that is ergosta-7,22-dien-3-ol substituted by additional hydroxy groups at positions 5, 6 and 9 (3beta,5alpha,6beta,22E stereoisomer). It has been isolated from the endophytic fungus, Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a 3beta-sterol, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and a 9-hydroxy steroid.
44441888	5.8120856 21.584162 4.0335283 -6.73379 7.617823 -25.579525 -2.7843235 15.570259 4.716931 13.260376 14.971449 -15.918608 -1.8239363 8.5548115 5.5091734 -8.104565 7.116079 -1.0267226 -34.69597 15.001046 -20.96441 -19.039171 -18.315624 -17.515293 -16.559874 6.901352 4.624608 18.354158 -7.819431 -14.9783325 0.37730503 -0.8082486 2.5622718 16.955658 19.841064 8.766127 3.4525468 20.15148 -0.3766147 4.0846443 -13.281183 0.78073287 -5.4051013 -8.050017 -20.742508 -0.08085963 7.0321555 1.0190327 -1.6768076 12.068273 20.597105 0.5564594 12.414507 11.355949 18.650934 -5.6906147 3.9556804 -0.326977 -8.335728 -14.068286 4.5901065 -14.56793 13.399444 18.61255 -4.5022597 -0.80294937 6.3191724 1.0491233 5.266512 4.5422096 0.62467927 7.9674196 -22.031183 10.347253 -1.2154092 3.3898396 -17.840708 10.4517565 5.8362746 6.963195 -9.9432955 -9.561677 -0.52406436 10.1949835 2.649158 -4.1471167 13.605505 7.0527024 18.429735 -10.466162 -4.338684 -1.3565596 7.248587 3.7631073 -5.586152 0.30191258 14.025909 -2.8148077 6.56251 3.4600961 11.166449 9.575972 -12.87076 -2.958293 -1.3237773 -2.0080278 0.6171943 1.3990989 6.654421 23.157932 -18.818897 -4.5900116 -13.386575 -2.8761134 14.0078945 -3.4050636 -3.2022593 3.4927523 13.991063 14.12324 18.044926 -0.24617746 -26.538973 -0.8993878 10.945808 -22.105444 29.722136 16.883856 -5.0004725 20.97273 15.007873 0.912755 -19.208187 20.464302 27.942402 -0.7957601 7.3436956 1.0114133 29.499853 16.000278 -3.0875223 -5.919396 3.9443915 17.482508 29.16042 -24.661009 -7.0516753 26.908493 -24.605322 5.0708723 16.518614 0.21060947 -25.351536 5.1876 -8.216033 6.227598 21.540981 22.434765 25.714893 -12.252978 -15.565166 1.1370022 -22.960348 -10.949121 9.456387 -11.345255 32.33649 12.059781 -16.26052 -1.2683952 7.1282053 14.12365 12.760288 -6.243935 0.77956784 -5.9354095 26.788069 10.956296 -4.1200604 -6.934756 1.7570865 -2.8498514 -8.1050625 -1.3060216 16.912369 2.4919145 -2.5595703 -4.0351486 4.3588347 -0.23006281 16.150225 13.906893 2.9186163 -4.812948 -4.655264 8.106416 3.2570226 -2.6666307 -2.2750566 -2.047056 -8.394763 -10.755182 12.793015 16.568096 3.585854 2.5547009 2.3304412 -3.842648 12.375073 14.050883 4.8243556 4.53866 0.9163946 2.7933087 0.55341566 12.54235 -7.06455 7.967399 13.682304 -2.686183 -4.385907 -7.5825953 -7.8973927 9.553401 -19.597273 -9.974525 -7.252619 2.87042 0.4679607 -0.8374423 0.111430794 12.998465 -7.6026115 -6.440649 0.3102945 1.7172852 19.405724 -3.6967273 -4.8198366 -5.654023 5.9791284 0.29724964 -0.41152683 -5.674802 14.107308 -1.8486791 0.8629533 -9.514112 -4.946769 -0.7790321 15.638921 8.692484 4.9184046 1.8454559 -2.8970497 7.5136423 5.925558 -21.20193 -6.165816 -2.4174838 -2.6242068 -10.418356 -4.5407863 -3.5146859 7.627553 -3.076387 9.1427355 1.6549364 10.539673 -7.1153965 0.18692204 4.9467382 12.070691 -2.3399134 23.38352 7.1485057 -4.356095 -14.146068 1.1177655 1.6657392 0.39460343 -6.2403903 -7.6780643 1.3104292 14.256041 -9.705548 0.23351471 -6.744909 9.954843 -5.5146546 15.236398 -4.123414 16.850382 -7.4160156 2.3516233 -20.637054 -2.2758665 8.459366 7.273882 8.543812	3-hydroxyoctanoyl-CoA is a 3-hydroxy-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctanoic acid. It is a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 3-hydroxyoctanoic acid. It is a conjugate acid of a 3-hydroxyoctanoyl-CoA(4-).
439968	-0.5431362 4.263342 -3.2849145 -4.9394927 0.47087592 -7.2410207 -3.260503 3.8087912 -4.6610727 4.0181804 2.310136 -8.380275 0.7189384 -4.1278996 -1.7149624 -4.4763293 1.8415806 -1.0919521 -8.700428 3.0626144 -3.77435 -3.5296621 -2.5477102 -6.6848516 -1.2084179 2.4214013 1.8668996 3.862096 -5.0722027 -6.9983597 -1.6518989 -1.8519036 1.2730546 6.4499526 2.2711167 2.428114 -3.9768653 5.0671062 1.9055204 7.2438674 -4.130132 0.106157 -1.8038878 -0.21210362 -9.126102 -0.45085573 -1.648904 1.252155 -3.991082 4.5718617 3.054611 1.8614067 1.5469372 4.3348207 3.9118135 -0.29346466 -0.14476137 -0.36651832 -0.9420594 -3.02409 1.674524 -4.514745 4.432308 4.3110533 -3.321931 3.47842 3.9929948 2.4828894 0.5746069 1.4163854 3.728325 4.1663656 -7.074773 0.8209974 -3.2460225 -2.771743 -3.131398 -0.028917685 1.2480439 5.9715896 -5.703111 -5.5373263 -5.159457 6.1414514 2.8766515 -2.9300325 -0.9393269 4.3798556 5.282644 -0.6305327 -0.7010323 2.6538703 -1.0434886 4.1410646 -1.0821033 -0.2916327 0.33474094 -3.5854506 -1.4868548 2.0833607 2.6799262 2.126179 -4.946036 -3.1019838 -0.2814703 -1.1769174 -0.54464126 -0.3070555 -0.47432286 4.712745 -4.4370017 0.63229036 -5.1793103 1.1293318 1.4675584 -2.671856 2.6716442 2.7542481 0.7462122 5.335631 2.3935733 -0.5617715 -3.585776 -1.0121754 0.9095767 -4.355675 7.062068 8.527345 0.2461828 2.3766499 7.6777787 -0.762148 -2.6411834 5.0107536 3.4802246 -3.0980752 -1.6440499 0.7207718 11.636907 0.032607745 -1.558903 -1.7322388 2.2828853 4.9076233 8.191185 -8.395741 -3.7460775 6.3458366 -6.411774 1.1696044 2.675012 -0.6358473 -3.0701127 0.9687533 -0.45645267 1.0477684 7.05372 5.3498373 8.037935 -1.836329 -9.472193 0.1661304 -2.2849815 -4.2119355 3.1002102 -4.793632 9.172394 3.987535 -4.0054374 0.3672239 -1.1889166 3.530966 2.1642618 1.4611166 -0.008447297 -2.497364 9.493462 6.0040092 -7.581709 -9.471256 4.49245 -2.6226525 -5.570672 1.2531376 5.8323755 4.0079203 -3.112209 -0.87520987 3.6476517 5.1805325 8.746268 6.8777933 1.4928422 -2.1034641 -5.0398784 2.0830078 3.577898 3.6443768 3.0886037 -1.8472314 -6.437158 -3.6497204 1.390367 4.965807 -1.2362151 -3.2754421 3.2783275 3.2179694 3.692087 3.6678114 -0.56727445 2.3634467 1.7204996 -3.8925965 4.48382 1.1082127 -6.054584 -2.3269935 5.493122 0.24899733 -0.6104583 1.94704 -4.369171 4.363158 -9.675924 2.1488416 -2.8072295 0.7935493 -6.534948 3.6054573 -0.9394666 0.4115447 -6.956174 -2.3162272 0.7472274 4.0663986 5.4111934 -0.5487322 -1.1084733 -0.6483885 2.160315 0.23725098 -1.0192119 0.3611948 0.6863122 -4.2051163 1.6391693 -1.1137569 -1.5758587 3.3906598 7.127431 0.047523215 -2.8793526 3.9362597 -0.63183814 2.033613 5.981361 -4.940886 -0.40609893 -2.5902393 2.1337945 -6.4069223 -1.0687677 -1.5206349 2.0414343 0.56483656 1.9734718 2.4469957 4.3743625 -3.1928048 -5.363511 1.0350237 4.742014 3.8083737 2.437236 2.009759 -2.0152614 -0.3539879 -0.9585813 -0.7958977 -4.1611414 -1.4865984 1.5911841 -2.1296628 5.359618 -1.4410164 1.5054954 -0.35491315 2.78805 -1.016211 7.9578094 -3.248407 3.7410598 -1.3052653 -0.009166729 -5.7152762 2.7369187 0.7627702 5.4190884 4.231092	N(2)-succinyl-L-arginine is an N-acyl-L-arginine resulting from the formal condensation of the alpha-amino group of L-arginine with one of the carboxy groups of succinic acid It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N(2)-(3-carboxylatopropionyl)-L-arginine(1-).
71581242	7.388332 22.460144 5.1472597 -9.927682 7.8844047 -25.895153 -4.484003 17.950289 1.9597037 15.642662 18.085396 -17.825794 0.6542262 7.4768085 5.207108 -10.396527 7.8509374 3.4857347 -37.94563 13.3813095 -21.028112 -18.606653 -18.292784 -23.382563 -17.600443 11.63415 4.4603877 23.12114 -10.50918 -16.76346 0.51026034 -2.707855 3.1746485 18.946007 23.972742 11.189538 1.250005 26.569118 -0.92339516 6.9601903 -12.600847 -5.1389823 -5.529134 -9.098045 -24.92313 0.58985794 5.8212833 2.1865354 -2.8076606 13.219422 23.754997 2.152648 16.016958 14.586267 20.12074 -10.024512 2.799854 -1.433249 -7.269479 -15.390954 3.6554391 -18.520573 11.200619 24.471956 -1.0084281 -0.70589507 4.935584 0.70680267 7.849532 1.3051445 1.0332036 5.911929 -23.227812 12.447741 -1.4694948 3.8232572 -17.996845 13.455606 7.0014753 6.6562233 -11.975947 -9.547156 0.1362878 14.061308 2.7158124 -2.510481 13.631864 7.4654307 23.26797 -14.963697 -2.6412299 2.335189 12.285847 2.313583 -5.8192315 -1.842076 14.878829 -2.4393895 9.592834 7.6605864 13.013974 11.666697 -14.910868 -1.9253706 -6.399631 1.7350909 2.7735696 0.9515799 10.475981 26.902475 -20.357836 -0.29038358 -17.481789 -4.3221574 13.390124 -2.983614 -4.809393 4.8600326 16.864481 19.588417 24.70214 1.0740476 -27.041395 -0.2976859 14.215618 -31.431551 32.12697 21.538586 -4.17199 25.299002 20.092398 -4.2912145 -19.669197 21.150488 30.922304 -2.0804002 10.718763 2.0113747 34.47464 16.763313 -5.547336 -4.292349 5.4607573 19.25315 33.05536 -32.093777 -10.39326 32.390526 -29.699764 4.4847007 17.149792 -0.34443915 -28.235218 6.303145 -10.934939 8.015979 22.221819 26.83767 33.12651 -12.822413 -20.543228 3.2640052 -25.327492 -13.837002 13.774343 -9.735919 32.220367 18.106594 -18.021322 2.4215217 9.143268 16.69296 11.299173 -5.349227 0.042340294 -6.193552 32.27755 11.484953 -9.706006 -10.787617 2.0962243 -1.4209734 -9.025152 -1.1538426 20.362757 4.8558216 -3.2445433 -4.737377 5.9569373 3.800093 16.169792 19.420166 1.7042288 -5.7616425 -4.512174 9.464458 3.8134253 0.7862578 1.1860341 -0.5150218 -11.270437 -10.39817 14.39016 16.954317 4.0647283 -1.8519588 2.6733541 -4.2888865 12.094102 12.552204 1.2747118 5.1314864 4.340338 -3.3131342 2.26884 10.275267 -9.195564 6.5582113 18.007921 -4.2203045 -6.1333117 -3.9430017 -11.493453 11.268574 -27.782246 -7.948422 -9.661719 1.3887596 -2.2246041 2.6501968 0.30558586 13.122209 -9.828927 -8.017631 -0.47093955 2.3574097 24.705812 -4.163797 -6.539412 -5.5919747 4.404199 -1.8470291 0.5821357 -6.457209 13.009568 0.76791555 2.5910625 -10.426589 -6.4671345 5.1676364 18.266521 6.8775034 4.3590894 2.4040155 -0.8907262 5.6903462 9.011891 -24.839722 -10.564373 -6.099235 -2.0183618 -12.82215 -6.0178328 -5.1437206 9.563976 -3.656975 9.96475 -1.756166 13.838117 -8.362471 -3.9386532 3.1810112 13.169571 -0.9809807 20.805132 13.887579 -6.000989 -14.783003 5.188407 -1.2758964 -2.3870041 -5.6417904 -10.102873 -0.73728013 17.506226 -6.3093815 0.9188598 -7.870553 13.534277 -0.43977174 18.48864 -2.8054082 18.084229 -5.527011 5.281811 -20.252237 1.767038 8.485491 8.578915 9.987939	(11E)-octadecenoyl-CoA is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11E)-octadecenoic acid. It derives from a trans-vaccenic acid. It is a conjugate acid of an (11E)-octadecenoyl-CoA(4-).
54691348	-1.3716152 3.6143093 -4.4071946 -5.9309344 -1.4511056 -6.3695936 -4.5668044 5.5414805 -1.4460936 2.3662174 9.048283 -8.491584 3.1865976 12.054005 7.6005416 -2.8972442 8.629288 -0.059804693 -15.253546 2.505094 -3.5851474 -8.65655 -0.094536066 -8.428303 2.324901 -2.9179509 1.5855428 12.826775 -4.436571 -4.782528 -1.0119976 -2.651643 5.85147 4.6986294 2.2792184 7.4082537 1.8336186 3.5614655 1.5687263 -1.0654118 0.39436483 1.1947095 -0.041229934 -10.530952 -0.27406532 -1.4008582 9.237439 -3.7571888 1.8232999 9.242832 8.120039 -0.57154095 5.7591553 8.635319 -0.053963184 0.7266705 -6.6011133 -6.125613 -4.0045567 -3.0967681 0.118768394 -2.8365088 -0.25462642 2.9585433 -3.9507256 1.9269146 2.6118531 2.3542368 -0.2913848 4.9051037 4.8954473 -0.84718144 -4.8234406 0.45795268 -4.100906 -3.6499574 -7.496582 8.773732 10.271686 7.6412697 -1.6615763 -5.8714128 -0.94830155 1.6695073 1.0194778 -1.680479 -0.7279979 -3.4435055 9.557872 -2.6442802 -2.8485126 -5.0545464 0.9050416 1.6056252 1.6221642 2.4070125 3.8907502 0.5317971 -6.3178325 -0.6657467 0.3554774 -8.24491 -10.116095 -3.8904078 4.585134 1.3563144 -0.04690464 -4.7279606 3.7756171 -1.6665274 -5.667057 -1.9486157 -5.81041 -0.97524464 5.9586864 -6.281289 2.4540296 0.17144442 2.9652286 10.851896 4.7477365 -0.71683145 -2.542006 -2.3068213 9.035411 -9.290357 7.7470646 6.677358 -4.024363 5.1741033 6.097417 2.0044322 -12.214376 3.8833508 12.038814 4.47372 -4.456763 -3.82874 8.7949705 12.042663 -4.536919 -4.0616994 -3.553785 7.604598 10.98665 -12.213361 -2.5182023 2.2386627 -11.146067 0.0005953014 7.298896 -3.4340563 -17.839 5.0014343 -1.681951 -0.07242444 7.3374753 3.4969163 2.381654 -10.028307 -6.220975 0.8300051 -2.7082033 -7.466752 8.947609 -4.6492877 11.065495 8.138742 -5.5323873 -5.3922057 -0.09172933 4.893442 7.218102 -0.8417728 0.059055224 -2.576553 7.0120525 3.5354943 -5.7097483 1.0677252 7.2928247 -3.0515103 -9.648326 -2.0467744 4.477196 -0.817731 -8.615636 4.420004 -0.5682667 1.926253 7.5171614 1.1305342 1.3891268 -0.5909946 -6.496416 -1.254705 5.2830553 -2.2884054 -1.1714793 -1.6171563 0.07098961 -10.4623995 2.7918818 4.894519 -3.2708526 -0.0083488645 1.7922814 -3.6025367 7.2842627 2.2948327 -3.8820028 8.83994 1.2854389 -2.0402877 5.158274 0.9839458 -1.5993766 4.4754624 0.37603948 -3.4539568 2.1031075 -4.771865 -8.921656 -0.2712732 -8.587782 1.1184919 7.957993 -2.8641636 2.0194561 -5.2016134 4.345242 9.823952 1.0325618 -3.687005 -3.1432083 0.58926576 -2.129776 -0.48453316 -0.6964138 -4.4529104 2.5311427 -4.6056447 -5.811168 -1.4949913 1.0519965 -0.9342208 4.916078 0.903796 -4.51002 4.3359876 2.9086056 6.8791747 4.6560836 0.08539656 -5.756773 -2.2856882 5.379089 -6.676173 1.9905697 -8.1609955 -0.3747871 -7.9709444 -6.3388047 5.331353 -8.464403 2.702778 0.35290828 3.7345262 2.2513008 4.3651986 3.9283595 -3.264288 1.9405724 13.090805 9.292607 -4.0761104 4.2523427 8.276588 2.8606448 0.26113704 -13.832794 -4.2791166 -7.036791 6.90259 6.818819 -6.3470864 3.2741625 0.57322437 9.327602 1.5753849 4.688766 1.158484 9.340542 -2.507019 0.87854743 -7.3909774 3.7311003 -0.1964621 2.4755852 4.160431	Novobiocic acid is a hydroxycoumarin that is the aglycone of novobiocin. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin and a polyphenol. It is a conjugate acid of a novobiocic acid(1-).
70697851	5.935326 4.531415 -0.7205795 -2.9028845 -8.666273 -4.8825135 -2.664211 -0.58964014 1.3985531 9.815452 7.727448 -6.6837 -1.6817715 10.151633 1.545815 0.56487834 13.668007 -1.5905731 -10.938021 5.166833 -7.717814 -10.526173 -8.134499 -2.5437572 -10.343871 2.0950234 1.2967784 18.138481 -1.7346996 -6.6377606 2.065259 1.8631351 -0.37829545 8.746807 12.020975 1.5926981 0.5778341 4.8994436 -6.040676 3.16073 -6.743162 2.540472 13.258071 -3.1700864 -3.43689 -2.033794 3.937933 -1.201386 -3.2664382 4.9739146 6.3210077 -2.7006018 4.838586 -0.36254346 2.3579082 10.921792 0.83306843 7.7438283 -0.5395985 -2.42615 7.7386694 -10.0896015 -0.5746772 13.946941 -3.0790045 -3.1663845 5.514707 3.7518177 4.163101 -3.417247 -5.177011 3.236205 -7.1051826 -0.84597534 5.1104984 -4.7578278 -0.6928261 10.987217 4.4586535 4.1683316 -3.9248893 -1.8155828 1.0848148 8.95481 4.2217903 -8.390281 4.8878884 -3.3419244 14.23001 -4.3881307 4.466747 -3.5127163 -3.892668 2.521601 -3.044275 8.053579 -1.5359416 3.2300062 -4.713274 -1.5892931 2.102669 -8.48116 -7.422913 0.23936589 5.8698845 4.6492515 -10.221345 -3.9062836 -4.158776 10.573628 -8.674994 0.95021546 2.6386952 -2.4762049 6.805706 -5.0771313 -1.5861804 -0.7617043 6.1077433 8.933178 1.8291554 4.2593184 -5.067161 -2.9691908 6.929258 -11.736135 11.040447 6.0745096 -4.5075836 10.648167 3.5976112 1.3189682 -13.236541 3.3584476 10.753028 3.1373816 5.620356 5.235549 12.02255 6.134333 -8.38424 -0.89015466 2.117701 7.471089 3.2241592 -10.147731 -8.3406925 7.0068088 -5.1883364 0.12454313 -5.1429935 -3.7727268 -8.774579 5.0042076 4.47657 -1.6746687 5.731048 5.509976 7.984092 -3.3974445 -5.053447 2.0996637 -8.146415 -6.359199 -12.797809 -2.003352 12.429259 4.4498725 -5.5056853 -4.6597953 -0.84012675 6.284735 1.8737803 0.2111277 -3.4975007 -4.7321014 2.7022724 10.915977 -4.481244 1.8069413 -1.619332 2.6181207 -8.566329 1.5310841 6.2128015 1.0596257 -2.3498254 2.3288774 3.0053556 2.7956276 7.765945 6.958784 7.2111955 -6.753504 4.550604 4.323702 8.570414 -1.3025105 2.3515372 3.481899 1.7332014 2.2110956 5.933366 9.459656 2.707315 5.073197 4.9238486 -2.466299 2.2807739 5.615884 3.6452076 -1.626121 -5.8199334 -5.8675146 4.2502737 2.4885724 -0.4466124 -3.707902 1.2908903 3.548484 5.6682773 -5.702351 -5.3938494 0.84697163 -3.4969897 -9.187408 -4.068556 3.609278 -0.5749511 6.2295275 -0.28695032 0.8834976 4.6926937 -1.5798062 2.494983 3.362505 3.8631098 1.2143862 -2.7916262 -10.918497 -4.8695774 -0.63961744 -5.7946386 2.190296 -4.6246367 -1.1759881 -0.9230418 4.925317 -5.606212 -5.1906924 6.1939063 4.2990274 -0.7630895 5.175109 -2.2642229 7.1965666 5.7476997 -4.666363 0.22623596 1.9196364 -7.0424657 1.792305 -4.8967633 0.27296716 -5.2501445 -5.426591 3.5657413 -3.1659486 7.0035453 -1.7326704 -0.92638016 -2.1114607 -4.2911735 8.607035 10.49782 -1.6710002 -4.293603 -0.25722033 -4.8771496 -7.072033 -13.046635 -3.364791 -3.223788 1.4990076 2.6839468 -8.966433 -13.116591 -1.7446678 12.014378 5.7880774 6.287393 -3.0996168 15.97667 -1.3159094 -5.500815 -15.254299 0.41532663 -1.6057957 4.433505 6.361626	Lancifodilactone F is a tetracyclic triterpenoid that is a rearranged pentanortriterpenoid derived from cycloartane. Isolated from the leaves and stem of Schisandra lancifolia, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an oxaspiro compound, a tetracyclic triterpenoid, a gamma-lactone, a diol and a monocarboxylic acid.
71448961	6.228879 6.6559696 -1.7707968 -2.441288 -3.146079 -1.2102214 -5.8904376 0.4597326 -0.023777261 5.0439878 4.945465 -3.9081986 -0.8061881 10.74983 1.8951969 -0.2833724 9.582332 -1.2734861 -7.4377046 3.8868437 -2.386671 -6.35642 -5.613394 -0.24724688 -4.407813 0.43135664 0.27082825 9.20319 -0.27134606 -2.9145317 1.7137681 1.2147347 -0.13710919 3.8928006 6.494945 -0.25574914 0.1260173 3.572883 -3.2863486 -1.4975533 -2.4960003 1.6658311 7.7569594 -3.3527527 0.79259646 -2.8886685 2.7798648 -2.583676 -0.67324615 3.4787407 4.924594 -3.1165898 2.7332745 1.7289006 0.64147115 4.6592507 -0.9204442 1.4006512 -1.4640604 0.87674916 2.7038164 -3.7612858 -3.239594 6.139315 -1.3588169 -1.0659611 1.1038177 3.409865 1.3278441 -1.4720012 -1.215668 1.0628967 -2.943203 -1.9717821 2.408628 -2.3403296 -2.6782439 8.89992 4.8210297 4.076534 -2.2477992 -1.9219371 0.75770116 4.172765 1.4300362 -2.7974484 2.0805748 -3.73087 7.948388 -4.0604815 0.9147148 -0.6900009 -2.6391263 1.1235975 -1.5774412 3.0936313 -0.31184706 2.3463507 -2.385768 -0.7961503 0.84736097 -8.809615 -6.183212 -0.3239218 5.216832 2.970176 -2.45878 -4.9147463 -0.26365742 1.9644858 -3.6512218 2.069583 1.7077621 -0.426669 5.617323 -4.999465 -0.43695197 -2.481749 3.9471934 5.201582 1.8500212 1.7161365 -2.615907 -2.3647554 5.3616657 -6.8354406 4.793309 0.68288743 -1.8534752 4.4926095 1.3536831 1.0717607 -7.0641565 1.4104024 7.9248223 2.4193785 2.3910046 1.148934 4.310761 7.258932 -3.2605205 -1.5282708 -1.1241775 3.3669417 2.531659 -3.7743578 -3.1451144 3.644735 -4.802208 0.04114446 -0.80935794 0.07842587 -7.4609747 2.6546955 2.334243 -1.9994082 3.7980897 3.5866203 1.6717216 -4.344011 -3.0637028 1.7760606 -3.1481442 -2.9823964 -3.9789996 -0.47009704 6.1008077 2.7353768 -1.6034985 -2.390932 -1.6701183 2.692071 1.8313323 -1.476482 -1.4496899 -1.7328775 0.6125212 4.390407 -0.048839588 3.7100835 0.021424174 1.6301041 -4.6742325 -0.8581368 2.6141858 -1.3208694 -3.8523588 1.0860887 1.1535877 1.4414073 3.8137493 2.8001018 1.3631958 -2.9761772 -1.2355202 -0.02020216 3.8521783 -1.7427745 1.0329635 2.4086106 1.8893695 -2.1401477 2.7980628 4.974001 1.603989 1.8119695 1.3639191 -1.5201334 2.6779866 3.655697 0.9143375 1.9220723 -2.180814 -3.4609509 1.8433663 1.0153246 0.76663995 -1.0155139 0.099650815 0.5571878 2.6623137 -3.9938328 -2.2565353 -0.69407547 -1.6054429 -4.36956 1.3870752 -1.8447179 0.56431365 0.9096009 0.9245237 1.1534711 4.708835 -1.8980724 -0.10899654 1.3545597 0.1932537 1.6313038 0.3658163 -5.782466 -1.3745549 -3.5097346 -4.813196 0.26959243 -2.4206114 -1.3808733 0.18648991 3.3574102 -1.5364934 -2.0965908 0.5729405 3.0012393 -0.11759986 0.7753089 0.6027349 3.5305214 3.1440122 -3.6408696 0.7531599 -1.9976295 -3.968581 0.37773007 -2.8978 0.55819196 -6.5535192 -1.6602569 0.60377634 -1.3787712 1.2887236 1.9495832 -0.5297269 -0.45348638 -2.1269166 5.7564087 3.9257038 -3.088442 0.1777749 2.849793 -0.60442805 -2.8479216 -9.438591 -3.345387 -2.6117449 2.7537158 0.39114943 -5.4080606 -5.4055176 -0.5471907 7.3829374 2.5331266 0.60601187 -0.37370324 9.013318 1.5880084 -2.032959 -7.693414 1.5071404 -2.7780514 -0.25983307 5.3929796	3beta-hydroxyatractylon is an organic heterotricyclic compound that is (4aR,8aR)-8a-methyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan substituted by a methyl group, methylidene group and a hydroxy group at positions 3, 5 and 6S, respectively. It is a sesquiterpenoid isolated from the plant, Atractylodes lancea. It has a role as a mouse metabolite and a plant metabolite. It is a sesquiterpenoid, an organic heterotricyclic compound and an organic hydroxy compound.
129626677	6.583194 8.781897 2.108358 -7.343089 -2.1052718 -10.974878 -4.8340764 3.3927622 -8.98418 7.559743 12.651929 -8.953764 4.5720797 4.959834 2.4782186 -6.15441 4.489901 4.4923306 -13.816807 5.8200912 -6.0465164 -5.50035 -3.3212857 -10.798262 -6.382406 6.9221635 6.4315042 15.2076845 -6.8975573 -7.247639 -3.671715 -5.611001 -3.9198337 6.5307603 13.474463 8.036107 -0.55567044 7.392299 -0.23101614 6.710758 0.48513317 -7.7420044 0.22139052 -0.42944282 -8.650704 3.0402431 -1.4413013 0.5352422 -3.2510939 1.6449927 7.7088675 5.2523227 4.90139 5.8150578 2.3092897 -3.8276012 -1.4925133 0.80507445 1.885566 -4.9302187 0.780846 -8.731231 -1.4923071 9.7837515 2.9374557 -0.9603234 2.6038916 0.5832448 6.3784137 -10.514041 7.2716036 0.10273156 -7.8381085 2.3374062 -2.6960297 1.6911703 -8.177618 8.193117 1.5013822 5.5833073 -5.149078 -1.9315068 0.80125034 10.469933 2.244034 -2.438041 -3.3614156 0.9032637 9.160492 -4.3735385 3.5115936 3.5722349 6.5642314 -1.780555 -2.4317722 1.5367786 -0.84128 -0.45099026 0.17148036 2.6068048 4.9153147 1.2126688 -6.421868 -3.491345 -6.5148063 6.839536 -3.4198017 0.3052518 4.529232 8.976102 -7.986793 -0.7450899 -11.941126 -4.367269 -0.5275599 1.6114415 -6.5816097 5.231316 6.194198 10.052466 15.116072 -0.07376598 1.5100871 1.3355391 7.6220818 -18.945158 9.838901 11.902588 -5.071975 7.5126147 9.709968 -5.9817467 -4.383275 2.6718194 7.6068473 -6.4926057 1.6403503 1.6113994 13.497227 2.8738782 -4.168078 0.924069 5.5187426 6.9190216 10.114207 -14.106205 -4.342417 7.7473345 -4.990894 -1.086692 -0.9797133 -1.1365392 -9.198471 2.3633661 -0.2690334 0.64238113 -0.28561124 10.099854 14.111806 -0.7723939 -11.530419 7.929745 -0.07248529 -6.5628695 7.7829685 -0.6683092 4.5579677 10.222648 -4.1555734 5.2742076 -0.42416614 11.328213 -3.1636665 3.7941575 -3.147985 2.8437524 15.302317 5.0849853 -6.758519 -7.6554894 4.43263 2.1870055 -9.341509 -1.2095033 6.2145305 4.3344293 -7.029125 -1.5369527 4.777614 7.7056046 5.628008 13.245424 2.1816738 -4.394274 1.8484819 7.5682335 8.282378 3.591057 7.129593 0.6925678 -0.48717007 2.0488703 2.940081 0.81948316 5.405728 -4.644068 1.2315325 -5.676875 4.763189 -2.3973012 -2.4954786 2.0722451 4.9856787 -9.284075 3.5770724 -3.6633043 -0.7790151 -6.921443 6.3777046 -3.2314897 -2.2156553 8.21869 -4.1999774 4.6168237 -15.1800995 2.6490598 -8.066238 1.3820397 -4.5470314 6.655599 5.4393544 2.9905891 -0.27333957 -5.5704455 4.623744 -2.9275527 8.598675 -5.48348 -8.089062 -8.9888935 -2.3534706 -1.6587272 0.8310871 -5.4344864 0.99971384 5.916983 -3.1020117 -1.2151911 -4.349216 7.7038794 8.726262 3.47869 -0.95208293 2.3550258 3.1286116 -4.7363014 9.805055 -0.6655975 -8.812097 -4.0809436 5.758178 -7.284814 -1.8087077 -3.3061454 4.144545 4.23873 9.727779 -2.4296842 8.736442 -3.5661721 -5.894482 -1.83154 2.4986556 3.495949 1.0905105 11.462816 0.9470096 2.9012368 5.2194643 -5.276383 -8.196663 5.865716 -5.6274 1.3283134 9.200588 5.9018946 0.50719595 -2.4847355 8.693523 5.1211424 7.4575996 3.7120264 5.2858305 -1.8863883 0.7832845 -2.7908 0.301564 2.673225 5.8483877 2.8121858	(5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate is a bis(hydroperoxy)icosatetraenoate that is the conjugate base of (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid.
6476390	1.622297 2.9180052 -3.596442 -8.69292 -5.5226235 -2.3101008 -5.323077 4.6419716 -1.2971947 9.967669 7.0687304 -7.990142 4.3178473 8.733611 5.5256157 -6.2640924 8.928821 -1.160012 -14.1958885 -5.1284122 0.72922957 -9.836087 -5.6937428 -8.803779 -5.7291055 1.3844087 3.1661694 20.136562 -4.226595 -9.402734 -0.8287154 -0.062231645 1.7160057 4.890782 12.004266 4.2316527 -1.8828859 6.0035615 -2.3146834 -0.7230098 3.6319342 -1.1277323 5.7607784 -8.611697 -8.561552 1.6706647 0.021000043 1.7319914 0.11332811 7.806969 8.054866 -6.234608 10.303115 7.5711994 6.2025414 0.38126165 -2.7089293 -0.6620285 -1.1356664 -6.5382366 8.193786 -7.8561606 -0.68182313 13.659666 -5.624802 0.97148657 3.3107152 0.20069736 6.448997 -2.2853775 3.3726583 4.6252027 -13.545245 1.034268 -1.4245 -1.0459692 -5.916661 5.0898337 5.67709 -2.6957626 -6.3003755 -0.020593883 -2.1677566 7.3552995 2.8121648 -1.2034023 2.8073912 -4.8236723 9.215402 -4.3508234 -1.037998 3.2163079 9.04041 1.128762 0.28303283 0.8380828 5.9877653 2.537937 0.8537894 -2.630239 3.3852327 -5.748245 -8.888495 -2.580614 -1.5287524 6.43056 -2.5658607 -4.508451 4.9638753 6.7118406 -6.2380347 4.9243493 -9.916773 -3.2853024 -0.7174557 -6.4380407 -2.5660958 2.6959934 7.1956987 14.758301 9.791843 2.4712527 8.337595 3.2207072 3.9145384 -18.946543 11.125244 8.103685 -4.0927753 11.7161045 6.9011974 -1.5966136 -11.333689 6.13544 12.117691 0.058723226 -0.3824907 5.3583155 19.991983 12.6613 -9.51482 -0.460303 -2.1971028 7.390939 7.081942 -24.000797 -5.200521 4.3270206 -15.974737 1.8418847 -7.04133 -2.4783726 -17.219019 7.208994 5.145562 -2.416574 7.252159 13.164501 17.256836 -8.657865 -15.136863 4.443261 -3.552877 -10.615257 -0.5640268 0.37912375 3.9173653 10.855917 -9.467695 1.0559536 4.8211694 12.0328245 -0.708361 5.2303424 -6.4835753 -4.773067 9.170884 11.843949 -5.6054106 -5.118615 -0.7712834 2.5271943 -9.211514 -2.0410392 9.184135 2.303098 -8.189325 1.63304 2.0721009 3.5022602 3.2752922 13.462227 4.1105313 -4.6049685 3.1835613 1.3909497 7.5828066 0.24516866 3.4673638 5.9953527 0.1830442 0.1366464 5.7004757 8.207289 -1.8404125 -2.3739004 4.263241 -4.7349296 4.2070537 2.4612586 -5.7954946 5.137602 -1.7406837 -11.846968 4.3666253 -1.4563419 2.5446038 -0.74737173 7.119172 -3.0836773 1.9700066 6.369783 -8.490475 4.500806 -12.039353 2.3751936 -4.4126916 2.8106945 0.3464286 4.3800316 1.8185387 3.8608696 -2.6824274 -8.814767 3.4817464 2.459336 6.164872 -5.8630247 -5.1683946 -11.64628 -3.3347754 4.675153 -1.8154178 -1.8953512 -4.692847 3.104357 0.30920208 1.9226228 -4.599473 5.6125393 3.0380964 1.0705414 -1.663309 2.5498197 2.3650103 0.79427195 7.984911 -7.119633 -2.5178518 -3.3915825 -4.985127 -9.49625 -7.3820558 0.41525024 -1.6928809 5.982253 5.100957 3.2849677 4.866363 -3.5844467 -4.4532948 -3.3372421 2.29516 7.0643644 1.3287982 4.811616 -0.7187813 3.313013 4.583436 -2.0745463 -14.061892 8.773114 -5.360057 -1.99263 6.1179237 -3.362194 -5.3090773 -1.2053332 13.125769 9.242465 8.676921 3.101248 10.613473 4.2072997 -2.6541765 -11.262921 4.5911894 3.5645661 2.386518 4.7936187	Camelliol C is a triterpenoid that is 4,6,6-trimethylcyclohex-3-en-1-ol which is substituted at position 5 by a (3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl group, originally isolated from the nonsaponifiable lipids of sasanqua oil (Camellia sasanqua). It is a triterpenoid, a monocyclic compound and a secondary alcohol.
25171947	3.3043933 5.1640897 -1.716246 -0.71192133 -3.5481606 -3.8340757 -4.094963 -0.8125327 2.726574 5.9365683 5.4763994 -4.788822 -2.3854773 9.362216 0.9664605 -0.5002961 10.301977 -1.9086597 -8.504763 3.3385742 -2.4455154 -7.9374795 -7.472711 0.61834764 -6.6099253 1.2211516 0.426946 9.8316765 1.2787127 -3.749751 2.17325 -0.32526326 -1.2693901 4.386933 8.903984 -1.3621523 -0.586183 3.4567213 -2.6549566 -1.2035733 -4.845065 2.1719644 8.330391 -2.4583235 -0.76409036 -3.8593974 0.9491644 -1.6438282 -0.9024968 3.4826741 5.400273 -3.1883626 3.051217 0.4222447 1.977781 6.885915 -1.5897281 5.308344 -0.5394081 1.1533629 4.7857337 -4.4736857 -3.7924502 9.632009 -2.308334 -1.5070379 3.109362 4.8708644 1.4932239 -2.1941907 -3.3051357 0.12390604 -3.7367826 -0.4903298 4.6641088 -3.0230253 -2.2476788 8.599174 3.6820982 4.1280904 -3.0615978 -1.1767126 0.37648156 6.268032 1.000158 -4.727612 3.584868 -3.522724 8.451632 -3.4001222 2.7189631 -0.4273885 -3.590365 1.9033134 -3.617125 2.0517426 0.59554106 2.0341642 -2.4525328 -1.8173949 2.7952836 -7.3240504 -7.084527 1.5395925 5.379523 4.123166 -3.6328065 -4.321417 -2.8195608 4.0376954 -4.4226594 3.08495 4.0873246 -1.7113999 6.765401 -5.142434 -1.3377295 -2.2424464 5.3950953 5.6448317 1.5531166 2.6702547 -3.6831064 -3.0357304 5.593927 -7.7309165 6.9066358 0.50937915 -3.343237 5.4403205 -0.082657754 1.343574 -8.078152 1.9961642 9.554175 3.0861714 4.1897035 2.5413167 6.3341317 6.0030966 -3.3170385 -1.7368913 0.42032772 3.258768 1.5001712 -2.4377618 -4.982848 4.2399645 -4.5888515 -1.6957688 -1.9496716 -0.49910542 -6.8816915 3.3993678 4.226455 -1.479932 5.0046306 3.0427983 3.4855108 -4.483854 -4.395931 2.1876273 -3.8940477 -2.861491 -6.82424 0.09511192 10.4255085 2.6707048 -4.6881666 -3.597322 -0.5813735 3.710893 2.375041 -0.08906871 -3.2906082 -1.8558801 0.26103875 4.969461 0.046355784 4.4715476 -4.4571223 3.1003463 -6.6332307 -1.3069594 2.9087718 -1.7277266 -3.3777738 0.31562603 3.7110457 0.01497636 5.251091 3.626669 1.9454603 -3.1207912 1.4508317 1.096518 6.066353 -1.2718768 2.3713596 3.9681091 2.2273085 -0.5167749 2.877729 7.0421114 3.3317983 1.5982963 2.9922543 -1.6582035 2.9563715 3.7465281 1.4244318 -0.69480073 -3.1705523 -6.2949595 0.66710776 1.900647 1.349724 -2.3430023 1.2548838 0.8909901 2.8989637 -4.9838524 -2.3024843 1.6496335 -0.8971596 -6.092516 -2.5501373 -1.016804 0.606907 3.9772928 0.64883494 -0.4549899 4.7248907 0.027164713 0.2362386 2.0166245 2.440336 -0.4743228 -2.3905756 -6.9180536 -4.138839 -3.2693243 -6.196034 0.7395687 -2.6191247 -2.201456 -0.28444326 2.8365843 -2.8448462 -5.398333 3.107734 2.6663146 -3.1792393 3.4032078 1.7923732 5.985951 4.4808702 -4.2328377 0.69723165 1.0810112 -6.2639985 0.37260938 -2.5025418 -1.5913707 -5.0928526 -3.1622112 2.860177 -1.3038045 3.9672105 -0.29322138 -0.5460037 -1.597043 -2.0748324 6.294686 4.9988427 -0.11941132 -0.10976367 1.2998412 -1.782327 -4.1920123 -9.885813 -3.4938712 -1.3815405 2.336777 -0.26917177 -5.058501 -10.081583 -1.4433146 7.794472 3.2547479 1.2292976 -2.3880298 10.493735 2.800146 -2.246091 -9.674123 3.216365 -3.9382706 1.0434664 6.1483407	1beta-hydroxy arbusculin A is a sesquiterpene lactone that is the 1beta-hydroxy derivative of arbusculin A. Isolated from Saussurea lappa, it exhibits inhibitory activity against melanogenesis. It has a role as a metabolite and a melanin synthesis inhibitor. It is a sesquiterpene lactone, a diol and an organic heterotricyclic compound. It derives from an arbusculin A.
54564570	-1.734691 4.004135 -0.010180652 -6.0509543 0.6284251 -8.148157 -1.9761515 3.1397505 -3.7792363 0.99849606 4.6954126 -6.614971 0.64337915 1.6158057 0.47963205 -1.9978325 -0.05995222 -0.12205995 -8.476826 4.301754 -5.719679 -4.7339473 -1.8942307 -6.201903 -0.13708618 0.8357854 1.5440803 3.076972 -3.0905764 -4.4978127 0.02601539 -2.9689157 1.9081153 3.1290843 1.1149392 3.9384334 0.0016939566 3.0935676 0.8120644 4.42775 -2.624031 0.625551 0.13797373 -2.4062617 -5.165285 -0.97296923 2.6732965 1.194186 -2.526058 5.885652 4.865711 2.423958 0.35837144 3.0121217 1.5543115 -0.1453202 0.057522863 -0.77598643 -1.5879506 -1.3919827 -2.2143974 -2.4755435 3.7512364 2.9201782 -3.948576 3.2366095 2.4653928 1.1442542 -1.2502984 2.5156095 0.85504264 3.8935714 -2.9621506 0.757644 -3.2282598 -1.3079698 -3.5474968 2.4551017 2.11131 5.3001275 -3.6451764 -3.9490006 -0.6538129 1.9158562 2.6671288 -2.2366488 1.3876586 2.4272015 5.602623 -0.52837926 -0.34424996 -3.1454484 -1.6829426 2.4424477 0.24530676 1.1405717 0.67305595 0.029486924 -6.245044 0.786389 1.6761589 -0.06171088 -4.79972 -4.049832 2.2210922 -1.5986724 -1.3079274 -0.30229297 0.44626403 1.6598362 -3.9500058 -4.471216 -4.070992 -0.5317795 3.569368 -3.014775 3.216812 2.5665765 2.0139985 4.773053 1.1086019 -0.043757636 -5.98276 -1.2938986 5.0990825 -4.861288 5.281514 8.268332 -0.6350619 0.47810027 6.425901 2.1213658 -5.597128 3.430434 6.539311 0.9601976 -2.60834 -2.4059565 7.9832196 0.61853075 -1.5432264 -0.7637908 1.7476187 4.837043 10.233104 -8.1620035 -1.7529126 3.7027164 -5.761065 1.6831893 5.964482 -2.468082 -7.2409625 1.9490646 -1.8404667 1.6825281 6.0133257 2.7444544 3.4645007 -4.2839537 -4.8131194 -0.5455201 -2.317012 -4.5331726 3.667684 -4.7175684 11.383173 2.509976 -2.650784 -1.1788605 -1.0645367 2.755015 4.319907 -0.638095 0.25963163 -2.6097677 9.675751 4.137998 -7.7701716 -5.8813953 5.6725335 -2.4815788 -6.520254 1.052267 5.1727014 2.1154993 -3.0583203 0.5004259 1.6296543 2.6574693 7.2059236 2.6816072 1.6470425 -3.4921975 -3.8712907 1.0766518 2.6864746 1.6278507 0.4540041 -2.3846881 -2.692681 -6.2407055 1.6909031 2.9188068 0.63078964 -1.3077152 2.3278348 0.45468655 5.125477 3.5435276 0.8764652 3.2265296 0.7552512 0.11578879 2.6449158 2.6689384 -5.3899875 1.5059702 3.0256882 -1.9494206 0.19147953 -1.8829391 -4.9234033 1.9264954 -7.8273206 0.5789403 0.365101 0.74913055 -3.7434773 1.3547654 1.2751819 5.7818556 -2.9270127 -2.5235324 -0.479064 1.1641035 1.0968639 0.5817864 -0.8124221 -0.5107933 1.957967 -1.6372691 -0.9671452 -0.5082961 1.9629414 -3.5908935 -0.3288413 -1.1768638 -3.7361717 2.6308303 4.1467657 5.1277313 -0.37491003 2.0489645 -3.253937 -0.4988653 5.252615 -4.687558 1.089845 -2.00831 -0.40411344 -4.8983006 -2.0985692 1.4764526 -1.751489 -0.6190673 2.6287887 2.407437 3.7671316 -0.51666504 -0.56782407 0.33047295 0.85111475 5.474474 8.377204 -1.6562853 0.56623554 2.0318415 -1.2252381 -0.43785718 -5.489778 -3.6534994 -1.9243144 4.3413215 6.075583 -2.5971813 2.6782637 0.97864825 4.905438 -0.5461326 6.3898973 -1.3794476 5.656313 -3.040524 -0.5590921 -5.168669 1.4351594 -0.7299175 3.4669406 3.0641415	Tyr-Ser is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-serine. It derives from a L-tyrosine and a L-serine.
71728432	-3.8031356 4.946756 -0.6537789 0.77548295 2.2484484 -12.430787 -4.0194235 0.66366374 4.03788 0.34042916 0.8751584 -5.492786 -3.751509 8.2550125 4.7516685 0.38572466 4.8729544 -2.1661727 -18.130554 8.127406 -5.6925516 -6.8756504 -3.1128955 -5.7052135 -3.6549516 0.8608134 -2.3573284 7.064379 0.22042769 -2.5636156 -0.42086166 -1.2749805 6.08671 5.373838 8.437755 1.9108388 -2.5394888 5.0527816 0.9337105 -0.88752806 -4.873748 -0.21966018 -2.2176383 -3.1782246 -0.69114524 -2.0074584 3.8746717 0.14488089 0.10404792 10.076987 4.8331175 -1.6452514 6.7624636 3.296863 4.8663883 0.116652995 -5.246713 -0.09875105 -5.0014496 -2.5026917 -1.290464 -0.9961176 -0.14763339 2.2027247 -3.147909 0.6042387 0.31242716 2.8165188 -2.1372235 -0.40103722 1.3833002 4.812053 -3.836296 0.86567837 -0.97521955 -3.6560547 -7.609617 7.4483085 5.9535804 5.9875255 -1.5056316 -4.3319697 -2.1950693 1.6740704 0.58008724 -2.1409307 4.544159 0.19776501 7.178169 -3.5002077 -0.5041612 -2.7187033 -1.1923405 0.9000102 -0.6413096 -0.09397963 1.569588 1.3229342 -3.428412 -0.72754323 4.308724 -2.1059337 -9.74319 -1.7068611 7.5251956 1.8716564 2.078513 -1.4788597 1.1471893 3.0846267 -3.5969746 -0.8645749 -0.11695665 -2.1056414 11.488175 -6.8876653 1.1587235 2.0349562 6.4742785 6.6898417 5.7890806 -1.0385944 -10.470241 -1.8525205 5.993574 -11.141383 9.522973 4.6576757 -6.394528 5.4793777 3.4063637 -0.9592558 -10.176661 8.280172 14.882805 4.9713674 2.809719 -5.781005 7.50348 10.33909 -5.3516307 -1.3653922 1.859732 4.430483 14.688664 -5.1607676 -4.5858636 8.991726 -9.456776 2.2847733 7.9005313 0.3198386 -11.98209 1.0019025 -1.243011 3.2580643 12.007109 2.421247 5.6124043 -5.3162365 -5.909232 0.71481407 -5.8865714 -2.5789666 5.69936 -4.8212385 15.975148 4.671119 -3.8326514 -1.8440161 0.9832027 3.9208605 8.046624 -5.863278 2.6714535 -1.8294395 5.2185144 2.9149761 -2.8695736 -0.53521836 -0.18676895 0.61908084 -5.4858656 -3.396722 5.4888697 -3.4461858 -2.6348171 -1.7533745 1.3158497 -0.7822227 8.169712 1.0464019 0.7417095 2.8271425 -5.7139974 4.0593157 2.5044498 -2.8490496 -0.4502053 -1.1141086 2.654579 -8.138627 6.483552 4.7534485 3.0923755 -0.101192534 -3.09163 -0.83463264 2.2596812 4.7924604 -3.6698427 5.30319 -2.4276688 -1.1488519 3.0373456 3.3692222 -1.5063237 1.559918 0.018358532 -4.1933885 1.4467189 -7.203308 -1.8936557 3.231729 -5.117615 -5.4211454 -1.5461364 -5.4017677 5.4369917 -1.5421013 1.6582447 4.703889 3.5169003 1.7247238 -2.5215695 -0.37366706 4.925169 0.3102702 -4.74055 -0.36647063 -0.18832716 -7.0827484 -2.1054337 0.9132188 3.1359234 -0.60743135 2.9934344 -1.6293337 -2.375903 1.802728 1.9405589 4.4438195 -0.15200122 2.3865192 -0.87505764 3.7639568 2.2269409 -12.40824 0.7363583 -1.4025967 -3.9066873 -2.719008 -1.4876697 0.50887674 -4.2047668 -2.7994907 2.8194773 3.096042 4.18994 1.31203 3.1915867 -1.965325 0.45936927 7.606731 12.909737 2.7883523 3.5845566 0.30342954 1.2367883 0.28883162 -3.6413517 -8.1396475 -4.884724 2.4381957 4.9248505 -7.597377 -0.6380042 -2.367166 7.5292053 -0.51804 2.148572 -1.0204781 11.379027 -4.0555778 4.625371 -5.9341984 0.94747674 0.43687546 4.406596 2.6755831	5-bromo-4-chloro-3-indolyl beta-D-galactosaminide is an indolyl carbohydrate that is the beta-D-galactosaminide of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organochlorine compound, an organobromine compound, an indolyl carbohydrate, a D-galactosaminide and a monosaccharide derivative. It derives from an indoxyl.
91493	-0.029713668 9.382527 0.32534215 -2.0224504 -2.4208376 -9.997899 -1.7737641 3.29903 -0.06540865 1.5093718 5.3614397 -6.401476 -1.8447374 3.3866851 -0.0001039356 0.2664147 -0.18531284 -0.8216765 -11.871199 5.7284884 -6.9172754 -7.099322 -3.7490137 -4.5818768 -5.061399 2.8328695 1.2469475 3.810851 -2.4863653 -6.1235814 0.15531774 -2.2701142 -0.3978538 4.878528 5.671226 4.721141 -0.74005395 4.790666 -2.9808605 2.301067 -4.928689 0.95380694 -2.82494 -3.0168185 -5.1392 2.0836477 1.4154007 2.0952504 -2.3991582 3.9517066 6.14857 1.50228 1.9337072 2.8354921 5.5779696 0.01336956 1.3599994 2.9853175 -2.6460605 -3.5796146 0.5462382 -6.329258 5.8081274 7.2577767 -2.070343 0.6891327 3.5000014 -0.01312156 -0.19594656 1.5263578 1.9537367 5.67166 -5.568333 1.7332189 -2.3620756 0.103493884 -5.153041 2.1814485 0.90706396 3.8701532 -2.7983637 -4.0570416 -0.056015536 1.7821355 0.72133744 -4.8819656 4.363751 3.8622584 6.769042 -0.31285933 -1.4100763 -3.8124256 1.0333626 1.143306 0.535877 4.3092175 3.1465776 -0.40830743 -1.1650646 0.7557005 5.4143662 1.7499007 -5.3030972 -4.6910005 -0.047792785 -4.3102007 -3.4053442 4.223925 0.51817185 1.9967084 -2.5804312 -4.864597 -3.48362 -0.23602694 3.5734987 -1.5262612 -2.9645898 1.9065709 3.233259 3.528599 3.019674 2.7120934 -9.102906 0.08011763 1.8933259 -3.0222952 6.3143654 8.321794 -3.3353899 2.5848885 3.5937312 3.7753913 -5.756781 3.748213 8.47743 -1.9969347 0.7926294 -0.7973941 10.01008 0.9615513 -1.9926406 -0.7579606 -0.69401145 4.242779 8.776852 -8.36824 -1.2803614 5.1559386 -2.7943475 1.7594719 3.058711 0.12240516 -8.990689 1.3692291 1.4887494 3.3511994 6.7091284 5.980034 6.5818 -2.5040112 -4.860488 0.70974463 -3.8369594 -2.9198496 1.8877873 -1.3721671 10.062185 -0.2719877 -2.6385643 1.6054119 1.1933832 6.4781456 3.7537682 -2.7006345 -3.3973355 0.42134714 10.388867 6.458311 -1.5719367 -5.526438 -1.9290773 -1.8583066 -6.4527082 1.851045 3.7876153 0.927967 1.0931274 -1.2991654 3.658071 1.7487329 3.4700198 5.859156 2.9159195 -2.9047222 0.90492666 3.2265835 3.2361794 1.2014855 -2.451334 -2.476285 -3.3014512 1.4551454 4.417171 2.5674698 4.0174747 0.57568324 -0.7541037 0.5456905 3.8559535 2.593712 5.1002483 -1.1244352 -0.99430573 1.6261456 -0.24905506 2.827554 -3.349117 2.0032613 6.9899626 -1.9566071 -3.296363 0.087092355 -0.27014568 4.0650034 -5.6971273 -2.267476 -3.6022437 3.3666322 -3.776258 3.3633382 0.8729346 4.007813 -2.5131953 0.99519587 1.7502306 -4.34523 2.9065065 -0.98199123 -4.226208 -3.3224897 -0.3298056 0.30293542 1.162806 -1.6484747 7.150779 -0.11504392 -3.6201937 -2.0916564 -0.42381942 1.5389959 4.4546146 2.1644835 -0.3225512 4.2831097 -0.32694548 -0.118266135 1.5684649 -4.275811 -1.262421 3.2616477 1.7108339 -3.1540515 -0.40031415 -1.3977726 1.2246903 0.24324977 4.143043 -1.0568857 3.9149575 -5.232867 2.0819728 0.35371366 -1.9323424 -2.264304 7.8727617 7.2991967 -2.1802163 -6.3772054 0.3169755 0.76323193 0.9297869 -0.995358 -0.5471686 1.6288128 7.2526045 -2.9481573 -1.0018755 0.42928398 4.587659 1.4151629 3.8457546 -3.4466963 6.2159553 -7.1164336 -1.4078875 -5.3354473 -4.3852267 1.6400985 5.025756 3.5589294	6-phospho-D-gluconic acid is a gluconic acid phosphate having the phosphate group at the 6-position. It is an intermediate in the pentose phosphate pathway. It has a role as a fundamental metabolite. It is a conjugate acid of a 6-phosphonatooxy-D-gluconate and a 6-phospho-D-gluconate.
444635	-1.6212778 3.4802265 1.3201073 0.7848157 0.59631425 -12.633806 0.3044307 -0.24584225 6.276656 2.7225277 1.187175 -3.8176985 -5.244316 4.9618826 4.1514425 -2.241779 1.9532819 -4.0238724 -13.275167 6.7643633 -4.6243076 -7.41986 -4.7559943 -3.2206178 -4.254154 0.0678875 0.47642043 3.592204 -1.4539696 -1.7488021 -0.1941656 -0.4063016 1.1898268 5.854555 7.587746 1.2960873 -3.2774556 5.317766 0.25965703 -0.99007165 -5.368826 1.7480222 0.60008967 2.2402215 -2.6146338 0.00066666305 1.3369135 1.9352959 -1.4307301 11.144721 3.106286 0.066679984 6.4754767 1.4888998 5.505495 2.0174255 -3.99297 4.9510517 -2.2989125 -2.1545737 3.0274315 -3.910338 0.04313698 2.7453694 -4.578036 0.05953884 2.0042071 2.4484015 -0.08397874 -3.1643472 1.465465 1.3119992 -2.5570264 1.6890438 -0.03499677 -4.3025618 -8.364059 7.2159157 1.1968358 2.8055952 -1.85342 -4.2274895 -2.2482836 1.804399 1.5992837 -1.0273293 2.3302004 1.9424224 4.3135843 -1.2782142 0.046068925 -0.8969931 -2.0992062 1.8489082 0.17235927 -2.3209422 6.4403667 0.38053933 -0.7339489 -0.5985916 1.4934521 0.50139815 -7.608673 0.72018576 5.1384354 1.8000264 -1.3539981 0.55012524 1.7444959 1.2133282 -6.707265 2.9602332 3.2488651 -2.1696134 6.4972396 -4.150757 -1.6035154 3.0792572 3.8211265 6.3206706 5.6430297 1.6149515 -6.86605 -4.302902 3.7217329 -8.028006 8.073111 2.6655238 -5.6686883 4.121914 0.36202973 1.2224615 -4.2389855 7.8916807 9.325141 1.8841647 4.9658227 -2.385411 6.832452 6.323589 -5.31328 0.14155145 2.1414723 0.9505542 12.282835 -2.346209 -5.245577 7.599869 -5.4384923 0.63782537 5.850764 -0.31056497 -2.2379403 -0.26345015 0.026619501 3.647162 8.921975 3.4538388 9.070458 -1.6071274 -7.6554313 1.0463731 -5.0528364 1.186876 2.1592443 -1.4343514 13.897857 2.264853 -5.8506007 -0.8524039 5.693688 6.078264 4.7336574 -1.1032184 -1.7645346 1.7353542 7.1533647 7.2273374 -1.1154747 -0.47787774 -5.3087044 3.7896652 -5.2842875 0.28574163 1.2114147 -0.43081135 2.282329 -3.5549965 2.3145208 -0.40308052 4.218285 3.8355937 2.5222926 4.2591705 0.30458733 2.2962022 2.9036062 0.95895046 0.14620194 0.21335419 -0.44907755 -3.1315017 4.734203 6.8868904 3.2434423 1.0205134 -1.326998 0.97528666 1.0569474 5.7065363 -0.117665306 -0.78884995 -4.5665913 -1.4211247 -1.7323651 3.6878257 -0.8398347 -0.80561554 1.203394 -4.0328364 -2.739741 -1.3873097 -1.6584076 5.306443 -1.3909695 -6.365791 -3.941555 2.8768034 3.351329 2.2501004 0.833571 3.4065826 1.8381003 2.5474238 -1.7502449 -0.07343562 6.575572 0.1079257 -8.054852 -3.0722358 -2.154196 -1.6882449 -1.0554236 0.32896394 3.1431541 1.6385012 2.5939684 -4.2425637 -1.9770106 -1.6031946 1.1048319 2.720856 -2.8308141 2.6237738 2.0852973 3.5685666 0.15688759 -7.512967 -3.0799823 1.9034588 -3.1853156 -3.2126553 2.355483 0.5445328 0.12505329 -3.7859724 3.172376 2.757643 3.3933413 0.9778457 0.55317587 -0.43771434 -0.5388951 2.5706916 8.846543 6.5373864 0.015096953 -4.096285 4.546022 1.6493666 -0.96506286 -1.8617321 0.23894173 1.6975514 7.1958385 -5.9379582 -1.0276206 -2.4216392 7.528478 2.6737366 3.834865 -4.250816 9.840267 -1.28697 1.3410358 -6.953383 -1.1916237 -2.078731 5.453086 2.2207851	3-O-sulfo-beta-D-galactose is a monosaccharide sulfate that is beta-D-galactose bearing a single sulfo substituent at position 3; sulfatide in which both acyl chains have been removed by treatment with ceramide glycanase. It has a role as an epitope. It derives from a beta-D-galactose.
10465398	0.8020687 3.6071181 -0.4351449 -3.6777098 -1.0887969 -2.9629626 -1.8729931 3.254982 -3.2447405 2.8285003 2.0049794 -4.680143 0.8234263 0.50291085 -0.7630722 -2.0860882 1.5891738 0.7611306 -5.4910254 1.6975924 -3.6166425 -2.6497738 -1.3204803 -6.683991 -2.6654146 2.9590218 1.5871239 4.822227 -3.5287948 -3.1843421 -0.6521429 -2.1635923 -0.57859206 4.258779 4.254926 3.4939682 -1.9966158 6.845087 -1.6085346 4.1810236 -1.4074678 -3.646471 0.21810977 -0.019251332 -5.496538 -0.38410005 -1.2467957 1.2046335 -1.3145236 3.5741148 3.6797528 1.8234447 3.3732271 3.744758 2.3324492 -1.3892721 0.486696 0.95012426 0.66222054 -1.719936 -0.0008511394 -5.7795606 1.0788555 7.022816 1.5838566 0.42638743 0.8153773 -0.84444004 2.2041755 -1.4925225 1.8397048 1.037106 -2.7729168 2.3619857 -1.374713 -0.19198361 -2.429314 3.1948333 1.7156751 2.1869001 -3.984149 -1.7842633 0.7397331 3.769773 1.5974946 -1.7492368 0.430951 1.8339163 5.753823 -2.2900255 -0.13021518 3.0616822 2.6687796 0.664309 0.31704044 0.016593829 -0.10426364 -1.2851611 0.4401479 2.804831 3.0976832 1.2484369 -3.8683527 -2.118505 -3.7710025 2.4861767 -1.2924268 1.3607247 1.6804813 3.7498765 -2.4314308 0.91768104 -4.758741 -0.9754647 -0.86404467 -1.1328297 -1.4712534 1.9041867 2.7285748 5.0460653 4.2657046 2.1973217 -3.4043324 -0.6085369 1.5289074 -5.680983 2.8956428 4.7674947 -1.7082032 1.6393512 4.97029 -3.395483 -2.894001 0.9501266 3.736488 -2.443884 1.1494905 0.9771551 8.217613 -0.7463349 -3.1571846 0.2835514 0.7888669 4.1115065 5.89461 -7.753746 -2.555944 4.63679 -4.454907 1.4594572 0.58961785 -1.1105071 -5.4408574 2.7300498 -0.53060365 1.1475511 2.6028378 6.4269357 7.434846 -0.57839316 -5.3649325 2.27201 -1.4575185 -3.770461 2.6874704 0.17925005 3.944325 3.953115 -1.5046085 3.214207 0.2133062 3.964617 -0.4687389 -0.7385348 -0.99963754 -0.21739803 7.653988 2.836672 -4.667133 -5.6451135 1.7616103 -0.3092153 -3.3342862 1.1006624 5.097129 2.103316 -3.5512767 -0.621609 3.5791533 4.6417885 3.5995994 6.1955633 -0.9885847 -1.3771747 -0.5202062 2.192981 2.4723327 3.0109162 3.3726003 0.2322138 -3.553909 -0.17577875 2.2539258 2.1529167 0.01080066 -4.235344 0.7451607 -1.0671803 1.9087485 0.5749404 -0.16662371 1.2689632 1.9259892 -4.5785213 1.7436318 -1.304717 -3.4739904 -2.3694737 4.916965 -1.8001626 -1.5638624 3.9631224 -2.3362613 3.908136 -9.6433935 1.3348271 -2.9691498 1.8229623 -3.6170144 4.0663066 0.048425607 0.41088456 -1.3197649 -3.028236 1.5163659 -0.51532924 5.305003 -0.14966738 -2.7798061 -1.3017896 -0.3761078 -1.2535323 1.8058782 -2.3439648 2.2342756 0.67906976 -0.17539175 -1.877608 -2.7641234 3.0204525 3.8995287 0.53382766 -1.1283389 1.9496586 0.91851974 -1.8392514 4.9016705 -3.6558342 -3.3887458 -2.003843 1.2950782 -3.0559785 -1.219497 -2.9009714 0.700909 1.0450583 2.6989622 -2.8631172 3.9156523 -1.9871002 -3.2388155 -0.8348417 0.824186 1.5623951 1.1079714 4.236187 -1.5915067 -0.3129983 2.4656756 -3.0898397 -5.0178466 0.13822584 -1.0745659 -0.35788873 3.78785 0.38396907 -0.8168585 -0.47213852 4.0565853 2.3668427 4.4843497 0.31008148 4.3012657 -0.43546313 0.5459169 -3.5024433 2.2659657 -0.09780322 2.8788607 3.013622	9-hydroxyundec-10-enoic acid is a hydroxy monounsaturated fatty acid that is undec-10-enoic acid which is substituted by a hydroxy group at position 9. It has been isolated from the leaves of Corchorus olitorius, also known as the medicinal foodstuff moroheiya. It is a secondary alcohol, a hydroxy monounsaturated fatty acid, an olefinic fatty acid and a medium-chain fatty acid.
22544	-1.1787119 2.544581 -4.895067 -1.0110099 -0.7877076 -0.6537745 -3.8904254 1.1234818 -3.1812773 1.9866931 4.8868237 -4.723651 1.9351585 4.8370185 3.468408 -0.5708852 2.1164455 -1.4705548 -8.902933 3.3325903 -2.2968237 -1.6817205 0.5601176 -2.5586889 -0.34036496 0.22182047 -1.5573936 4.1849084 -0.08170968 -6.531012 -0.3311943 0.13120462 1.1623435 4.9478655 2.0421317 3.3014038 -0.13540328 2.3111284 1.5500542 -1.3903328 -1.1783571 1.0767645 1.2671027 -4.0137944 -1.1391249 -0.9634283 4.577547 -4.892483 -0.0767813 2.2098434 3.0982442 -1.747207 3.131747 1.5284327 1.1593063 0.9228048 -2.8341377 -2.9901326 -2.6022341 -0.1996215 -1.2222829 1.0429358 0.7142525 3.1685045 -2.968543 1.8854601 0.4031433 0.83218265 -1.4080625 0.27691102 1.1044818 1.839107 -1.7049031 -0.23619053 -1.4276943 -0.26378274 -1.499449 2.1563563 5.4951396 5.1021485 0.60452855 -1.4855025 0.32410383 1.6800342 -0.06775424 -0.47356755 1.0484209 -0.44501877 4.28202 -1.453397 -1.1058183 -2.0699887 -0.71351993 0.49337924 0.87499964 1.7856404 -0.37037915 -0.060295194 -1.4836777 0.10168734 -0.77858555 -3.7495165 -2.333237 -0.4314397 1.9826862 1.1296701 0.8305527 -2.930123 0.19491078 1.0068122 -3.6615047 -0.78860706 -3.5848129 -3.5642977 2.022669 -0.8758964 1.9672531 1.9490792 -1.7839165 2.5644743 1.2867231 -1.830181 -0.79021215 -0.8720672 3.1090488 -4.4336643 3.012882 3.3335376 0.6034219 2.27482 4.028234 -1.4784305 -5.8623314 2.4653335 2.1774745 0.52040744 -0.02073121 -2.2165306 2.1980977 2.005528 -1.7587214 0.27523524 -1.1439353 -0.15713327 4.798986 -4.5837264 -1.6435498 2.2747176 -4.178779 0.03802839 3.1890943 -3.2668564 -5.661815 1.6954402 0.1621992 -1.3495086 1.4869885 0.21000427 -0.5695597 -3.6610363 -0.2010989 -0.50942326 -4.346925 0.40921625 2.8784235 -2.530654 6.2910647 5.00623 -1.3694148 0.08185999 -0.08240365 0.31944478 3.4604874 0.9036256 2.3112538 -2.8657362 3.3948302 0.26064414 -3.4128547 -0.3438036 3.6490083 0.73702765 -2.3224828 -1.3590513 2.006092 0.6563157 -5.558839 2.8876393 -1.9719329 0.15269208 5.255944 0.80095756 0.24914908 -0.8569703 -1.1639736 -1.6235402 0.9757636 -2.036998 0.32450908 -0.13266826 2.4988596 -4.5851164 1.6187675 -0.33280045 0.84892607 0.24246173 -0.60641944 -1.9540458 2.6375053 0.84535706 -2.3611815 5.5812006 3.4502993 0.7607491 3.9048383 1.1193389 -0.93700767 3.8232517 -0.6228788 -0.31075096 1.1923742 -5.602929 -2.8323903 -1.1087388 -3.5326095 0.84298986 3.6753755 -3.950329 0.45399752 -1.8276637 3.1129375 5.9653764 1.2238384 -1.2634239 -1.2373064 1.1440237 -2.7590992 0.04724115 0.20811282 -0.14446434 0.42337194 -3.6687605 -0.38371372 1.4930987 -3.9759662 -1.071832 3.0752914 0.45295477 -3.4224117 1.8023835 0.23012942 2.2449913 3.5581858 0.6824331 -1.6918393 -0.055735927 2.017143 -1.1594734 0.50665987 -3.8235056 0.6502432 0.8096716 -3.442299 1.6966437 -4.4116793 0.22876841 0.19411594 0.016259678 0.26318434 3.9353518 -1.0341504 -1.9199584 0.26591933 4.6046104 4.5636754 -5.902733 1.6009042 5.3100457 0.9889158 -1.7932235 -5.9425926 -4.0148535 -2.808814 4.65416 1.661283 -0.73260885 2.8242407 -0.042432997 1.8596828 1.1716471 0.21734194 0.253252 2.5544207 -3.0876637 1.5111493 -2.2122526 1.3388957 3.6615915 0.5456817 0.54239327	Chlordimeform is a carboxamidine, a formamidine insecticide, a formamidine acaricide and a member of monochlorobenzenes. It has a role as an antifeedant.
21932272	-0.83837783 4.3479633 -1.5848318 -3.011796 0.24770483 -7.8877835 -3.827053 1.5110211 -1.9072416 1.2238994 6.768479 -6.2457848 1.9034925 9.060493 5.100825 -0.4010465 5.690384 1.964317 -10.484096 3.7318158 -2.0561142 -7.5177236 -0.28033155 -4.1642966 1.8171798 -0.86050534 -0.8926303 7.30546 -2.1255941 -2.5338564 -0.7282797 -2.4071317 3.512671 4.037231 0.22531958 2.9600527 0.88646096 3.1620276 -0.65008485 -2.7164667 -2.4816456 1.7177595 2.9728656 -7.052974 0.8636646 -2.4811466 6.567648 -3.0556898 0.3037502 4.9838786 5.7102437 0.052995563 2.2874258 3.032104 -3.0736537 4.6646266 -7.134706 -2.4900632 -2.275756 -0.61208487 -1.2689873 -1.6019464 -2.5533736 3.018264 -0.8630498 -1.7804034 1.7197174 2.5682304 -2.978194 3.929489 1.9438484 -0.13589782 -0.074845694 1.2826455 -0.32055274 -3.848918 -4.391944 9.708528 7.1522307 6.597564 2.0192344 -3.9899223 -0.09380686 0.76531523 -0.09688545 -3.1830597 0.9208354 -3.7693567 9.301551 -3.620685 0.5184304 -5.652951 -2.7119033 -0.010599601 0.032138407 2.9898136 0.75001556 1.6331222 -6.8253007 0.42595032 0.15708178 -7.798653 -7.9747887 -2.1393654 6.3640404 2.2844553 -1.1345844 -4.517396 1.2850122 0.13896123 -4.506036 -2.5081296 -0.6367649 -1.0892304 8.34161 -3.7756617 1.958873 -3.405982 1.9277471 6.577098 1.9758134 0.32580277 -5.9709477 -2.112439 8.585667 -6.844004 3.7009745 5.4165034 -2.0548058 2.8545396 1.4868866 0.79933524 -8.135593 -1.6429842 10.615201 6.295767 -0.8359735 -2.3639688 3.6409316 6.883605 -2.3484411 -0.8476861 -1.5285912 3.8174756 7.9667425 -6.0912323 -3.4963427 0.16044834 -5.9075418 0.12398142 7.1759105 -2.9875352 -13.010184 2.8256748 -3.3223996 2.2299933 4.9731193 -0.07666646 -1.9458506 -7.289525 -0.67995113 0.13089354 -1.6573889 -3.564954 5.3057804 -2.0764003 11.419655 3.504417 -3.0067563 -6.5964274 -1.5271837 2.520143 6.163844 -3.0161588 1.1446973 -2.2582285 3.6516788 -0.2997792 -4.3169966 4.949719 3.1235597 -1.6979363 -10.139627 -2.6498108 3.7655165 -0.85729426 -7.0223026 3.4376948 -1.0068299 1.6490397 5.5630383 -0.57354015 0.41158855 -0.79636574 -5.7395444 -1.0589967 6.7237782 -2.0639565 -1.4868717 -1.0230256 2.009216 -8.511191 2.2534747 3.4275885 0.7391809 -0.38610798 0.3017232 -2.3381271 5.386586 2.8390043 -0.27291507 6.1937876 0.11834354 -2.9158626 4.616431 0.20094714 -1.367974 2.8904386 -0.92285997 -1.8323296 2.8543062 -8.368016 -4.535192 -2.1261415 -5.31428 -2.486052 5.0018826 -2.7638638 1.560615 -3.6384223 4.372581 7.628974 3.8866153 -1.9495842 -3.5181031 0.1791017 -3.3161335 1.3891141 -0.26490992 -5.3663974 0.3766577 -4.974569 -6.4374294 0.9529396 0.2994269 -3.7820642 1.2901627 0.1319523 -2.9280844 0.2815691 2.5618382 6.8279653 1.2627218 1.7025516 -3.8052287 -0.32049096 3.323615 -4.19819 0.9073606 -4.946792 -1.9644369 -5.2520947 -5.384589 3.9754448 -7.1185236 -1.3920356 0.61537254 0.26562124 1.1507752 3.0352697 3.8649683 -2.7682626 -1.0903385 11.127455 8.325758 -1.9946089 3.6029325 6.4672427 0.28207615 -1.512295 -10.113829 -7.59478 -5.249708 6.865553 4.7337346 -5.1381483 1.4015973 -0.12801215 8.245587 1.9451946 1.0562547 -0.065817505 8.586746 -0.373864 0.48753422 -6.0104427 4.241145 -3.74873 3.3766592 4.911376	2,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one is a tetrahydroxyflavanone carrying the hydroxy groups at positions 2, 4', 5 and 7. It has a role as a plant metabolite. It is a tetrahydroxyflavanone and a member of 2-hydroxyflavanones.
124072	-3.474194 2.1946094 0.78998494 -4.653965 0.99235713 -8.655022 -5.4831223 2.879045 -2.9844995 3.0440354 7.9048986 -9.805792 3.2114727 9.258606 5.701166 -1.9604688 4.5556955 2.546188 -10.988311 5.6480465 -4.148748 -6.263799 0.8113041 -10.640985 0.2631011 1.9086561 0.8755233 11.531273 -4.5297265 -3.6848037 -0.3722581 -3.8862047 3.771512 4.8240504 0.08312274 5.884023 0.6965017 5.981711 0.29931527 2.1191475 -2.4919648 0.9936737 1.2201159 -6.81429 -1.9242183 -4.6314917 7.0358567 -4.511536 0.24979547 6.9951086 7.026247 0.1439867 3.872254 5.1398745 -0.40994045 0.6308292 -4.2706313 -4.6718664 -2.5703187 -1.1944388 -4.5294375 -4.3270707 -2.760925 5.554829 0.6095748 -2.3704524 0.5195133 0.4471282 2.3924468 3.5701854 2.955956 1.4549866 -2.3313138 3.5613678 -2.8524213 -3.8892455 -8.157402 8.81739 7.122326 8.136718 -1.1003312 -6.322882 -0.07063347 0.18236206 2.2881422 -1.9548445 -1.5715966 -1.8504614 10.953617 -3.7385426 -1.8823705 -1.8140209 2.724401 1.2463003 2.566791 1.380413 2.9055524 -0.47388816 -4.281674 -0.051120266 1.2431939 -5.3269176 -7.7761955 -5.121028 1.0349236 2.9500537 -0.09273808 -8.451773 3.667335 3.2325141 -4.6479897 -2.7267196 -8.86787 -0.8058308 6.575277 -3.044429 4.523135 0.8375466 1.0335972 6.8479843 6.1778164 0.3203535 -5.835518 -2.22873 8.17099 -11.328274 7.239266 8.037968 -3.2366333 3.3496194 6.3025074 -0.04260786 -9.294452 2.1378572 10.239114 4.434144 -1.9029348 -1.7848766 9.376109 6.6680427 -5.3811064 -0.23747554 -2.1607084 4.884638 10.752907 -12.5866 -2.3538957 2.2129726 -7.2714486 4.6420655 8.522907 -2.9472415 -13.770019 2.0294936 -4.348582 5.109726 7.2078314 2.9965277 5.6490135 -8.039171 -8.7034025 1.403361 -2.0051498 -5.294041 9.767068 -4.1854396 10.31359 6.812962 -4.8078012 -1.0531094 2.035615 3.5117111 6.268296 -0.063551374 2.3459613 -2.6887677 8.819832 3.5730743 -8.875834 -2.8209178 8.4267235 -1.8438944 -9.578613 -2.6420681 7.5548387 -0.43904382 -7.7766027 3.7452316 -0.46560723 4.3482203 6.335258 1.5457444 1.5578754 -2.2485087 -6.0043283 0.30030018 3.8097565 0.16516364 1.3459941 -2.021628 -2.4825563 -7.0410395 4.0297747 3.5701914 -0.3379066 -2.2652555 -1.4068323 0.5220246 5.450477 4.1471167 -2.8119602 5.0010743 2.5854564 -3.7202535 4.2513504 -0.19833806 -5.0820336 2.1342123 2.9055703 -3.5365975 3.4150622 -3.4839718 -8.232153 1.8029335 -11.016853 0.7789852 5.767322 0.2595907 -2.6260974 -3.8893085 3.8989425 8.943795 -2.1358654 -5.910115 -1.7046773 1.7994694 1.2307818 0.28494027 -1.2257006 -1.0436373 1.2101674 -3.368839 -2.5807831 -1.0425582 2.0121713 -3.1361184 2.5944457 -0.48243088 -3.4822667 3.304808 3.1259224 6.1682673 2.8697944 -0.05612971 -4.511467 -1.656878 4.2333236 -6.399192 -0.273122 -6.8746433 -0.0709202 -8.177894 -4.728225 3.053535 -4.217083 0.6559235 -1.160294 0.14161378 1.8168707 2.3351302 0.21293326 -2.6915696 3.0630753 9.447181 9.384937 -1.3981888 2.0472283 4.0560474 2.0049067 -0.58974373 -9.89913 -5.3282003 -6.388166 4.4202523 7.655088 -3.0244842 6.57329 -1.3785279 8.138746 -0.6220087 4.350841 1.9954532 7.3227773 -2.667229 2.9561331 -5.076204 3.1837287 -2.2698553 3.4598598 7.5338984	Tetrahydrocurcumin is a beta-diketone that is curcumin in which both of the double bonds have been reduced to single bonds. It has a role as a metabolite. It is a beta-diketone, a polyphenol and a diarylheptanoid. It derives from a curcumin.
11679800	3.0162659 11.905737 6.233359 -3.4390619 -6.5788617 -27.705015 -0.20944412 -0.9305308 19.598297 15.944828 7.83227 -13.421396 -15.302003 23.480356 10.821527 -3.866227 24.647345 -14.099773 -43.659164 16.014364 -10.313495 -30.58193 -20.747585 -8.076998 -23.259142 4.711529 2.8726773 27.28883 1.9926647 -13.251457 4.796402 2.5802755 3.4089227 18.041584 36.43183 -1.0166769 -6.0667033 17.391499 -2.5791461 -2.3230853 -20.385458 7.57909 10.811209 -4.9547467 -7.9303927 0.09788948 0.6391738 9.229898 -1.7322764 33.014942 14.852174 -11.842752 19.461233 1.437133 23.175735 10.888882 -7.2336 18.97834 -6.6421375 -6.3961763 14.192709 -17.9757 -0.7172716 23.84247 -11.653419 -5.28531 8.5442915 7.505023 3.811216 -16.013037 -6.173956 8.588254 -22.484312 7.1898556 6.094424 -11.204759 -21.847351 26.589645 2.565869 3.8276777 -14.329219 -9.19581 -7.5211024 11.753939 8.819534 -7.0882173 17.31616 -2.4555569 20.381968 -8.081446 3.9930985 -3.6790848 -1.8191807 4.4990005 -1.6975582 -1.8209814 12.211094 10.187827 -2.4389865 -8.701796 14.8971195 -9.728464 -22.832663 1.7743427 17.038567 14.316674 -7.784003 -4.614894 0.21472564 16.118683 -18.685171 13.738924 7.710265 -7.469061 24.288275 -20.075428 -7.598589 5.323745 20.684105 21.087036 17.01124 9.320711 -16.312515 -5.7692904 15.232936 -40.98083 30.276543 14.092488 -21.479292 21.296444 1.2797846 4.177123 -26.163555 23.752518 37.40457 10.98004 10.914103 1.1197515 32.063232 26.578411 -21.598309 -0.077405706 7.236392 11.287683 31.784452 -21.013641 -19.769388 26.716572 -25.849384 3.8373551 5.5612087 2.277147 -22.156235 10.36158 6.2787714 7.7606287 27.630087 20.621584 37.09186 -11.555232 -30.463524 5.1826096 -16.695843 -7.376135 -7.4813523 -0.9961976 47.3862 15.233689 -20.951681 -4.2752566 14.527671 24.392265 9.273713 -1.9951249 -8.086491 -3.718497 16.674328 24.368324 -6.995538 0.8413548 -18.047445 6.9684706 -20.829582 0.03161824 8.0965185 -4.8381996 -0.5147445 -10.944617 5.879794 -0.74779487 15.349172 14.016311 7.36804 1.1294973 8.975048 13.94193 9.7090845 -1.2586262 4.8619905 8.930118 6.2284985 3.6812832 13.445459 25.61645 10.336535 2.6417923 1.2198673 -1.7096837 2.4501114 15.623346 2.7322435 -2.6671567 -19.009737 -14.984893 -3.800605 12.940418 -0.5319049 -0.8965928 10.047513 -5.551797 2.732262 -6.39528 -5.9707704 12.664163 -6.705437 -21.575361 -17.862085 6.3197045 9.795534 12.736346 0.9649024 4.451799 7.78526 -0.9747833 -2.4312623 4.81785 20.778358 -2.31312 -22.339174 -20.04583 -10.7795105 -0.44644925 -5.642782 -0.58425486 4.891293 4.700172 -0.32863134 -3.0323873 -8.374175 -6.5177536 5.311686 6.531168 -10.321895 8.782861 10.392702 19.931683 4.8597555 -25.397429 -7.9163423 5.940076 -19.180288 -5.8723845 -3.03579 -1.5510769 -1.3090322 -9.287387 13.75352 5.553582 18.367968 -5.3671865 -0.090211436 -2.4396012 -1.8045609 10.574159 28.413155 19.94329 -5.7808037 -6.5888124 7.1780887 1.6129297 -11.591558 -6.232881 -1.3366874 -2.3767948 11.908459 -17.683382 -21.692482 -7.5328145 28.376484 12.428507 11.117434 -7.675942 38.21721 2.0435922 0.5229233 -32.566414 -0.3394667 -4.2617216 13.38268 10.935715	Ginsenoside Rd is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is (20S)-ginsenoside Rg3 in which the hydroxy group at position 20 has been converted to its beta-D-glucopyranoside. It has a role as a vulnerary, a neuroprotective agent, an apoptosis inducer, an anti-inflammatory drug, an immunosuppressive agent and a plant metabolite. It is a ginsenoside, a beta-D-glucoside and a tetracyclic triterpenoid. It derives from a (20S)-ginsenoside Rg3.
9904	5.4216805 5.937509 -3.05698 -0.95523983 -2.9053557 -5.0072336 -6.430025 -1.5476989 1.9100627 6.453393 5.66473 -5.0946293 -1.6027052 11.82313 1.7575768 1.6546665 9.415174 -1.2952443 -6.944438 6.610355 -5.9224052 -6.225765 -7.9783792 -0.91537213 -7.401791 1.743123 -0.51458466 12.851547 0.97977746 -3.4956625 0.9424475 2.0430253 0.3582391 4.6075716 8.961563 -1.0978854 -0.36643603 3.4690037 -3.0702672 -0.29420647 -6.041932 1.9943377 9.180937 0.11739416 0.5913522 -3.7509322 3.7998648 -3.3088527 -3.2067873 4.1542068 4.799307 -3.7246637 3.365572 -1.0991285 2.039244 5.6712694 0.46085265 4.8972373 -2.0057003 1.0548239 4.4682875 -4.8962893 -4.166635 6.1380982 -1.8885798 -1.7372224 1.6407088 4.4516788 2.1917408 -3.4345026 -3.72653 2.2930007 -1.8441644 -0.55277556 5.1654 -5.694606 -2.4360662 9.226886 4.494967 3.6744199 -2.4247098 -3.0739179 -0.731881 6.276611 2.1547747 -7.0663896 4.5414815 -3.8738024 11.743754 -5.346351 4.049344 -2.949005 -2.8924613 1.741766 -3.728881 4.103401 -1.3693652 -0.30825862 -3.69765 -1.5750127 0.6653232 -8.751764 -9.243166 -0.07756892 7.3460793 3.1038895 -5.71638 -6.885243 -5.7282248 7.110905 -7.1949673 1.7423706 6.3880415 0.29525438 6.852318 -5.5112123 -1.0600609 -0.9819274 5.178201 5.628836 2.0365574 1.9964705 -3.7763977 -3.352639 6.9391704 -8.5313 8.090996 3.7849813 -4.4463363 7.783112 2.9195247 2.176416 -8.213866 1.0624814 7.982169 3.580708 6.4329166 3.1429753 5.287273 6.5919023 -4.7239013 1.0218285 0.7615282 4.1484394 -1.0395161 -1.1765281 -4.7047257 4.484647 -3.5840337 0.5845042 -2.5534718 -1.9076283 -4.6184034 1.8231391 3.8064344 -2.0140336 5.350994 2.4385314 3.954348 -2.8402555 -5.5544887 1.8129302 -6.6393356 -2.6520247 -9.396375 -3.3950129 6.962053 0.19476531 -2.8445868 -2.6648154 -1.972596 1.3172276 2.4322135 0.43489224 -2.1818404 -2.6778085 -1.821971 5.770985 -1.1611179 5.0123963 -1.0041292 5.7369866 -6.931456 -1.3922942 4.614987 -0.8911863 -0.91996384 -0.29658443 1.624544 2.149687 6.7604027 4.2365146 5.423574 -5.156788 0.6774205 2.2630947 5.3536544 -0.37798506 1.2955043 2.9056726 3.8457553 -0.7174262 4.3235526 4.970054 5.6043134 6.355075 1.9874599 -0.8298943 0.41182345 5.7323995 0.07663579 -0.026988998 -3.1929617 -4.0486083 2.333961 2.9126828 0.17752334 -4.562633 -2.5015187 0.6731941 5.3524575 -6.774214 -2.7047834 0.13569856 2.8733165 -5.9604287 -1.0953516 -1.3400704 0.11226073 2.0964427 -1.624993 -2.0127954 6.4429235 -0.67611104 1.622046 3.4943435 2.0302107 1.6678683 0.57501316 -5.62468 -6.1706843 -3.9390292 -4.998451 2.8266602 -5.5181665 -1.9294615 1.3964657 4.595575 -1.4108961 -4.7536125 2.2940798 1.2129837 -0.8992922 3.4345615 -1.0352668 6.892941 4.802746 -2.6660726 1.0984886 0.95485526 -6.3931637 1.7239254 -4.085289 0.22620352 -6.8161182 -5.0757537 0.7949096 -2.3879933 3.8335452 0.6957606 -1.7145174 -0.65760314 -4.0136123 6.0613556 7.3406854 -2.4299395 -1.7567575 -2.2467859 -2.3866742 -6.6047797 -8.667222 -5.16452 0.38214016 1.6565338 -0.2915839 -7.5157433 -10.146435 -2.0817542 7.149574 3.0781333 -0.81808066 -2.0820172 9.865511 0.70765793 -1.4527695 -7.872165 2.8297703 -3.3276503 0.11582967 5.391186	Nandrolone is a 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a beta-hydroxy group at position 17. It has a role as a human metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and an anabolic androgenic steroid. It derives from a hydride of an estrane.
86287502	0.5213646 2.8502247 1.3023782 -0.8155962 -1.7693608 -4.0688334 2.0256495 3.4973712 0.7628713 4.4259243 2.1446695 -2.646204 -0.65767777 2.032358 0.04366803 -1.2770104 4.405582 -0.4846332 -6.554282 3.7374604 -4.1836886 -4.213929 -3.1429336 -4.267324 -4.2873416 0.7275464 1.0108129 5.0225854 -2.4107423 -2.642447 -1.3782632 0.7318088 1.6875216 4.211724 4.0880733 2.9031875 1.3486972 4.627598 -1.1223567 1.8123276 -3.0476775 0.68543553 -0.77127254 -2.0127892 -4.7966075 1.4534653 2.664777 0.01911363 -0.84825164 2.2034953 3.0620217 0.20592694 2.7702553 1.8042923 3.456456 1.1034778 0.37736234 -0.028974429 -1.732585 -3.7710853 1.7424161 -4.180314 3.754029 5.7179165 -0.65200895 0.28746098 0.8725832 -0.09055306 2.366369 0.22262919 0.4369452 2.5658042 -5.3747144 3.1285684 0.25573492 -0.324915 -3.1006782 2.8636284 0.84327203 0.16371125 -1.1707997 -1.5909114 -0.4661893 0.9517834 0.4236533 -0.9584238 2.9485917 2.812779 4.2509456 -0.8972239 -1.2533779 -0.07639524 2.216026 0.7408132 -1.0940497 0.7867778 3.3622162 -0.6269756 2.0593843 1.0066941 3.312765 2.6274745 -2.7145114 -1.2942796 -2.514207 -0.43464142 -0.740976 2.4771473 2.469528 4.7431936 -3.6403213 -1.2452041 -3.0772018 -2.1980617 0.66321695 -0.7764382 -0.6602089 0.5630338 0.98252296 2.9265723 2.7427735 1.4386246 -5.5304112 -0.44408286 -0.49053094 -3.42067 4.5782576 3.991362 -1.760511 4.7483044 3.0305774 -0.34773558 -4.3971486 3.1228464 5.185816 0.6845514 2.9085655 1.4852071 8.24178 2.095942 -3.5369108 0.39878017 0.48381633 3.9522085 6.333018 -7.375683 -3.1558347 5.648174 -4.611736 2.9411397 3.183216 -1.8398486 -5.7676373 1.7160856 -1.2000973 3.2707953 4.647885 5.145935 7.0086265 -1.0506732 -4.397287 1.1371212 -4.9242268 -2.50886 -0.29524058 -1.7855937 7.9676204 3.2328215 -3.6374118 0.34881127 3.5339563 4.7157774 2.632447 -0.20480394 -0.6395468 -1.7725205 7.725198 4.144042 -1.3389437 -1.0109018 0.91020006 -2.3810039 -3.18126 0.6622157 3.1018667 0.9516718 0.15955487 0.069190204 0.618254 -0.13097772 3.6131852 4.500299 2.1760488 -0.8455819 0.59260005 3.9967346 2.9762921 -0.29699627 -0.9442586 0.046910398 -4.353539 -1.527819 4.000663 4.1615663 0.0972978 -0.05203426 -0.09570263 0.037259348 2.156732 3.181361 1.7656944 1.3591326 -0.5821085 -1.5258614 1.4550471 0.7389312 -3.5448747 1.7962775 5.6818004 0.096208856 -1.8783487 0.0935927 -2.0273507 3.9722018 -4.5904374 -3.0768874 -2.3109255 3.3558602 -0.1093801 -0.3887138 1.3229021 2.4762528 -1.5881226 -0.0386433 -1.5482453 -0.13401484 3.75384 -1.0224849 -2.7720864 -1.7569084 0.62112933 0.41035494 -0.4450011 -1.2252427 3.6408544 -0.35392183 -0.7703178 -1.1814983 -1.3508189 -0.6229571 3.3765066 2.2214746 0.6264539 1.7957679 -0.6705323 -0.38382334 1.5292252 -4.712877 -1.5261046 0.5946375 -0.7640699 -1.9335685 -0.7577696 -1.5606372 1.8722198 -0.93279076 3.833993 -1.7645059 1.9548067 -2.3450994 -0.85105944 1.4766535 3.191149 -0.5813461 5.399144 3.0133505 -3.1715531 -3.571704 -1.2963231 -0.5724625 -1.8576901 -1.2643868 -3.687301 -1.8412424 2.8728998 -3.8290932 0.16508836 -1.400042 3.3394527 1.5153762 4.0386057 -2.331727 4.1568317 -2.5963113 -0.37425077 -4.732813 -1.0779711 3.5725596 5.1074834 3.144258	(R)-3-phosphomevalonic acid is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at position 3. It is a carboxyalkyl phosphate and a primary alcohol. It derives from a mevalonic acid. It is a conjugate acid of a (R)-3-phosphonatomevalonate(3-).
44291462	0.026560947 5.7257266 -1.5367608 -2.741886 0.25175026 -4.2383456 -6.73348 2.7661176 -2.5606885 4.202776 5.569484 -8.648567 0.11132453 9.656225 1.4105506 -2.730559 4.1824994 3.2948713 -11.436522 3.7424867 -3.5156324 -4.201336 -2.5510821 -8.596132 -3.9129012 3.4303355 -0.5970708 11.73923 -2.429741 -2.3538775 3.2086148 -3.5936708 2.032748 5.0870185 5.0737395 3.480423 -1.9631361 6.8923383 -2.3945518 0.14854495 -1.5997555 -1.2100906 2.2227707 -4.3355274 -3.4018471 -6.992241 2.5182626 -3.1833928 1.209208 4.797603 7.0435605 -0.089324474 5.3995833 4.8097467 1.0804691 -1.0741527 -0.8806797 -2.8470585 -2.0210845 -1.7036984 -1.7830834 -5.437149 -3.4375236 9.315113 4.1945057 -1.6584667 0.508891 1.3821514 2.598788 0.7070038 0.17109767 -0.857194 -1.9356896 3.2369182 0.9845866 -1.7387317 -4.9082 10.901277 5.9187617 6.4063616 -4.6657515 -3.4303699 1.7801769 3.7708414 1.5521717 -1.8750306 1.0057341 -3.012669 13.202259 -5.7217994 -0.31074047 2.1754823 3.4162564 -0.87073636 0.21653059 0.7068254 1.283794 0.32096747 1.3823854 2.6344962 2.1738863 -3.3282144 -7.7176147 -2.0857294 -1.129436 6.249851 0.89520514 -4.6314554 3.5393133 5.5562463 -3.6554615 0.5368071 -6.3054295 -1.6838086 5.646009 -3.010617 1.5537306 0.20242926 4.669449 7.167053 6.6793876 2.4773736 -6.0276866 -1.4083129 6.524279 -12.631687 7.3364367 5.4907994 -1.9615227 5.632748 8.037075 -3.0086846 -7.8928156 3.4466803 10.688674 1.3038872 3.0110638 2.750042 7.063007 4.891098 -5.7089505 -0.97621584 -1.347557 5.082646 9.209631 -10.1320095 -3.947633 6.164167 -8.243778 1.9036396 5.612761 -2.409154 -11.820587 3.8598578 -3.4761355 2.51815 6.867761 5.2062507 7.3491 -5.619816 -7.9180107 2.1817193 -4.860703 -6.609346 6.939758 -0.5342926 9.257779 8.934216 -4.088583 0.7738545 1.6675991 4.6982365 3.056109 -1.1007091 0.2862816 -2.8785305 7.3374887 4.2723055 -7.7460575 -4.006992 4.132053 1.5269345 -5.8152723 -2.62271 6.824859 0.023523867 -5.2942886 1.9464253 4.722862 4.865358 2.7782881 5.2723465 -0.87845176 -1.1831982 -3.6286724 0.7943824 1.5399635 1.082317 3.8839889 1.8638535 -1.8725696 -6.2189918 3.4403458 5.081851 1.621333 -3.758383 -0.97413987 -1.9017079 3.7739756 1.551072 -2.2181454 2.9295974 3.4985843 -6.928767 1.45472 0.20520836 -3.5827155 -0.0010706186 3.8765323 -3.2372427 2.2316403 -3.4279013 -5.493277 2.9387474 -13.111845 -1.1707661 1.0391622 -1.8349133 -2.577116 1.892032 1.6250927 4.8136373 0.29963836 -3.954803 -0.44884327 1.0995423 5.2397485 0.4191631 -1.5212039 -1.7858987 -1.3875717 -6.5630126 -2.2730305 -2.5044327 2.0874817 0.48551705 4.275028 -1.4921559 -2.816375 2.575729 3.173932 3.9885135 1.6726091 1.852324 -0.7708709 -0.89555746 5.567793 -8.538512 -3.7852967 -5.306116 -2.1859517 -5.1341558 -3.5390959 -0.1789805 -2.837769 -1.0655664 -1.0891718 -3.2795472 3.6697814 2.0737245 -2.3181887 -3.501089 0.8719146 5.69531 5.6969967 1.7287967 1.0101464 1.1639847 4.213831 -3.851901 -11.432702 -6.03641 -7.3774467 3.8867862 7.097268 -2.2635052 0.85977495 -0.99418455 8.383878 2.284131 3.0429213 1.772092 9.934669 -0.9048604 3.0346277 -6.8872766 4.449129 -2.9817593 1.4796175 8.884425	Bihapten 1 dimethyl ether is a butan-4-olide having a methylidene group at the 3-position and a 9-(2,3-dimethoxyphenyl)nonyl substituent at the 5-position. It is a butan-4-olide and a dimethoxybenzene.
145864758	6.2239833 8.658442 1.591392 -5.221288 -5.730891 -10.205909 -5.941507 -1.4718807 4.6067142 9.989299 8.943247 -7.0308213 -5.214364 11.086198 4.2412786 2.9147854 14.492875 -3.9223695 -14.75508 7.5082564 -4.6579404 -14.949867 -10.785573 -0.21461222 -9.10963 2.71395 1.3943602 13.559169 0.058725342 -7.0759296 1.4265434 -0.0687855 -0.3657329 6.8649464 12.824809 -0.5266681 -2.7375307 8.836723 -5.8967566 -0.2268433 -9.925157 3.9072702 12.080691 -3.109458 1.4480411 -0.9885297 2.566513 -1.070966 -5.0574703 7.492787 7.489231 -6.901407 6.0116014 -1.2204062 4.2157307 9.327292 -4.742328 9.523663 -3.7717915 -0.9116968 8.695906 -7.839431 -4.551022 13.985921 -3.7499988 -4.9417534 3.5322607 5.1806483 0.49096724 -4.586954 -5.7075863 2.2298133 -7.151086 1.1676252 4.839863 -4.7725015 -4.653117 13.203673 5.1594462 5.302239 -3.3395095 -4.63977 -1.507606 6.7575 2.211657 -6.9034 6.0597377 -3.2430582 13.403327 -4.308753 4.9743404 -2.8326313 -4.887394 0.7887594 -2.9586291 5.8922834 1.4039019 2.8843172 -6.203386 -3.1315598 3.452035 -10.263963 -11.652132 -0.5087377 11.850749 5.0606527 -6.4529686 -7.498002 -3.3341498 8.040197 -9.145942 4.463206 8.179551 -1.4640458 15.54917 -8.422542 -1.7868729 -1.6051066 6.0252533 9.261694 4.1055026 2.7004123 -8.629645 -1.6317865 10.023227 -13.48523 8.56013 6.568092 -6.593027 8.574523 -0.09079824 3.9144146 -13.522639 5.904583 15.840634 5.4397726 6.4392395 -1.2322683 11.09235 10.238256 -6.957521 0.08119302 0.59865624 3.5646956 5.643268 -7.4080176 -9.0418625 7.870698 -6.9183517 0.9604969 0.45377716 1.6825525 -10.490205 2.3222766 3.601067 1.2985723 10.552918 5.7582183 7.5776606 -5.9537725 -8.048546 0.16287385 -7.1768036 -2.8143148 -8.444001 -2.3696911 17.81339 3.245108 -10.004401 -4.562713 1.0012956 5.5050178 4.722596 -2.0404544 -3.6668925 -1.7629082 4.2376747 10.12001 -2.3465748 4.6624274 -6.359122 2.4302113 -13.277745 -0.02574844 4.3185 -1.0699531 -2.4431436 -0.03970726 1.5780503 0.65274644 8.513196 5.227017 4.2603426 -4.046991 2.4760008 3.5609314 11.051716 -1.0538374 1.2471544 3.9887009 4.531716 0.50643456 5.286911 10.186205 7.6896696 3.626302 4.2960315 -0.6271835 4.3176985 9.224683 1.9223666 0.062914796 -7.880379 -8.713986 3.4065917 2.6322577 0.82659787 -1.0962995 0.26724866 1.303422 4.1615133 -8.831473 -3.217564 1.5495733 -1.1143775 -9.672778 -1.9004556 1.087558 3.4665296 3.8009877 1.4608229 0.8575673 5.778084 1.1645132 -2.3383582 2.4301257 1.279849 1.7793533 -3.9872072 -10.775244 -4.4190245 -2.699217 -8.210585 3.9601395 -2.3129866 -2.8656154 -2.2657828 5.36517 -2.4387825 -4.991452 3.9469562 1.8519496 -3.6811917 3.757624 0.70304894 7.2297616 2.8067799 -5.8367367 1.0838562 1.6517653 -8.655674 -1.3925254 -2.3558457 2.6167734 -5.1768684 -5.6003385 1.9007306 -1.4814107 4.833693 -1.583626 1.3998238 -0.6838843 -4.8035645 8.890822 12.601151 2.258911 -1.2595 -0.17852354 -2.5573022 -3.2827122 -10.07681 -6.1828313 -1.7370391 2.9035006 1.7282908 -11.373288 -10.755268 -1.9880396 12.777578 5.406513 2.8288293 -5.306554 18.270227 2.6889687 -2.8985038 -14.951188 2.7948573 -3.268153 6.161606 8.54918	Ouabagenin(1-) is conjugate base of ouabagenin; major species at pH 7.3. It is a 1-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid, a 19-hydroxy steroid, a 3beta-hydroxy steroid and a 5beta-hydroxy steroid. It is a conjugate base of an ouabagenin.
3157	-0.10961576 9.224293 -3.9967575 -4.841809 0.03986584 -9.490841 -14.846952 2.5728688 -3.474248 4.501615 11.005718 -11.713236 -1.9789116 15.889481 4.9448004 -1.8170562 7.3260612 2.198434 -13.586754 8.797956 -4.008422 0.0047287345 -6.9051766 -8.959775 -3.687834 -1.6377034 -2.8941226 13.6824045 -2.264285 -3.1936116 4.614346 -0.86724347 4.6780357 8.721235 4.059269 2.7880483 2.0061393 4.539166 0.81883645 -6.7406344 -5.215929 4.4506655 1.21474 -3.5020974 0.79919463 -6.6746163 9.450424 -8.972471 1.0098099 3.9816399 8.290277 -3.8573937 4.6477222 3.1461215 -2.4596276 2.1953604 -5.3766522 -3.2865834 -7.7921076 -2.9108386 1.0463555 -2.3461711 -4.674677 8.250236 -2.673313 -2.7144325 -0.2217094 1.1591128 0.17568058 4.831245 0.21938172 -0.37772653 -2.969923 0.033309013 -1.0305713 -1.5196809 -6.9357786 15.845605 10.546231 9.359162 -2.9586596 -8.03263 1.72242 4.238075 1.7205935 -5.128499 -0.19220981 -4.1515512 15.470198 -7.504781 -4.4828653 -7.5859156 -1.7293367 0.1875757 -2.8190503 4.504084 -2.4624414 -1.627407 -4.8768005 0.68681073 -0.40073407 -10.955579 -9.957964 -4.2023926 4.8409266 4.543521 0.67236155 -8.554897 1.1638169 5.1897993 -3.54127 -2.8280854 -5.844151 -2.2035587 16.650108 -7.693736 0.44335002 2.7609723 6.879059 7.914164 4.5374637 -1.4569497 -7.583845 1.7136114 12.067268 -12.611105 13.75681 9.230788 -3.6323516 5.3013086 3.3870678 1.3013823 -16.16553 6.894759 15.15942 6.138833 1.385449 -2.065352 4.6370654 9.089528 -3.2270403 -3.1139512 0.56647396 7.209694 9.686262 -6.0356784 -5.437264 6.6412454 -10.080602 2.6358044 8.752278 -2.6617694 -13.620871 1.4122434 -3.4720135 2.2066293 7.363469 0.8201201 4.912338 -10.428937 -7.0074635 -3.9350646 -9.679566 -4.959695 6.264745 -8.607662 17.09034 8.0613165 -3.716526 -5.0645823 -0.5868976 -2.6120322 9.977705 -3.8051445 4.3899603 -1.5401844 2.6651034 3.984496 -5.7727823 3.4774365 5.480133 -0.2053279 -6.043042 -2.3595154 8.318311 -1.7045609 -4.292883 3.5257168 -0.21658504 2.5757225 10.43162 -6.0335255 1.7235146 -1.3625176 -7.7012496 -0.5973892 2.2434974 -5.0591025 1.0887662 -0.15685165 7.4755206 -6.180819 2.8850696 5.7874603 2.9322796 3.40457 1.1316991 -3.5729775 6.41935 6.704409 -0.3310182 5.8599935 2.719117 2.60363 8.652177 4.164918 2.311684 1.5393823 -5.815598 -1.0098029 9.367521 -16.207561 -9.302437 -5.3470206 -10.001921 -4.358229 6.5914154 -6.669674 0.6425859 -3.3316898 0.636575 7.732313 2.980832 -3.5190678 0.32150927 4.020966 -1.7409145 2.3609388 0.66108227 -2.8659317 1.7891126 -11.487408 -9.3166895 -0.3536396 -2.7941265 -3.5106924 4.642534 1.6852734 -6.5892234 0.7399485 7.1449065 7.914361 10.322968 1.0542519 -5.911398 3.0609374 4.8300176 -9.728033 0.14673004 -11.183191 -4.895593 -6.1055584 -8.322971 7.7301803 -9.326394 -1.1275704 -7.0437636 1.8572276 1.8069023 7.9500294 0.25971615 -2.382182 2.889447 8.462339 16.843197 -7.9628344 3.3944957 1.8239712 -4.5874505 -1.4761171 -12.556611 -6.4140496 -7.475553 8.841208 5.277377 -6.4680724 3.750473 -2.1275089 5.591494 -4.470629 1.6231897 -2.161255 12.9573345 -5.3827515 3.1389296 -9.904939 0.23606896 -2.079342 -1.1506724 6.6221013	Doxazosin is a member of the class of quinazolines that is quinazoline substituted by an amino group at position 4, methoxy groups at positions 6 and 7 and a piperazin-1-yl group at position 2 which in turn is substituted by a 2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl group at position 4. An antihypertensive agent, it is used in the treatment of high blood pressure. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist, an antineoplastic agent, a vasodilator agent and an antihyperplasia drug. It is a member of quinazolines, a N-acylpiperazine, a N-arylpiperazine, a benzodioxine, a monocarboxylic acid amide and an aromatic amine.
11284033	4.163235 7.634652 0.07117642 -6.6623106 -8.658162 -10.11562 -6.6128607 1.9981056 3.4581704 9.817565 6.493306 -5.0408115 1.3025498 9.251565 2.6805394 -1.1336952 11.26967 -4.939787 -16.783638 6.898586 -5.103458 -15.965221 -8.598507 -4.363581 -12.10467 -2.9226346 2.6488976 16.140411 -0.81321865 -7.928323 2.4262323 -4.186434 -4.7384768 7.792983 15.468631 -0.35121983 -2.2894497 10.339261 -1.2704953 -0.07967983 -4.7536187 5.081244 7.2459493 -5.3038096 -3.6660893 -6.80126 -0.56302106 0.95939815 -0.10668467 11.766253 12.176047 -6.689326 7.997399 2.1992648 9.036615 4.0932446 -3.0987363 5.4478517 -2.4673526 -1.3560544 3.5451574 -8.280483 -1.5620728 18.284369 -5.19136 3.4001298 6.1896276 1.132463 6.334244 -3.0052485 -3.117834 7.190223 -12.885989 2.3983786 -0.6529047 -3.2236853 -14.493948 11.722218 3.3444157 9.662394 -11.03542 0.26642308 0.5075505 9.693765 3.6409101 -8.180757 4.906409 -3.3764272 16.15917 -3.7376041 -0.44388884 2.617215 -1.0131147 5.089775 -3.967455 1.9329401 5.958917 2.2386804 -3.0021212 -5.0219693 7.1161594 -7.2721024 -9.894307 -2.922805 2.4405344 4.266237 -5.9076147 -10.295115 -3.7131288 9.454179 -6.23414 -1.2175561 -2.6010966 0.16046393 6.598272 -4.7571964 -0.84068805 4.767236 9.872526 7.947057 4.543283 2.139111 -3.6490605 -3.3693337 7.5286374 -17.517899 14.756624 7.1478004 -4.6949162 7.134112 7.6231537 1.1170692 -16.031944 10.847611 15.05639 3.9310145 1.1409088 1.1784561 15.548829 9.530383 -6.796587 -0.7338079 -4.4894776 4.0755568 11.037663 -15.761433 -4.7728877 7.418333 -10.520845 1.0127758 -2.430177 0.064433426 -14.616287 5.8973703 5.980415 -0.97734874 8.81506 11.261807 13.826561 -6.3127623 -13.380428 4.35901 -3.2105203 -8.482079 -5.606921 -1.2478739 16.365643 10.037267 -14.490304 0.6594872 3.6268902 14.004701 0.17971846 5.1454053 -5.2151194 -4.4844594 9.073109 12.562394 -3.8615172 -5.376292 0.04071358 2.943387 -10.135649 1.0151006 5.669496 -2.9085352 -12.689785 2.0735288 4.21934 4.513816 9.494231 10.619149 2.1890266 -2.6782236 6.033962 -1.0231358 10.623442 1.1092148 2.6985257 6.4270954 -1.694943 -1.441645 6.2148914 11.529722 0.6696113 -0.72852105 6.4636235 0.056228176 6.5028996 8.959669 2.36558 -2.217954 -4.463726 -8.296123 -0.63779265 5.547506 -3.0302398 -2.6740303 6.821582 0.8351785 0.312384 1.7842381 -5.3041058 6.3848987 -10.472508 -3.1660101 -7.661889 6.573139 0.51053387 7.42227 4.700169 4.6852713 3.336349 -6.676853 4.234132 3.9279113 7.8740435 -1.9615688 -8.414879 -8.418435 -4.3845954 4.2551312 0.124507636 -1.7635165 0.26208818 -2.7678688 -2.3632135 -0.79748905 -6.769117 -6.2706413 2.4614224 3.689953 -5.1808076 1.2065849 3.2199342 5.6362357 3.1765041 -7.225495 1.2180923 3.9956439 -5.220439 -1.2290728 -4.132314 -6.3835664 -3.1400468 -0.21422552 1.6362404 0.15721291 6.757298 -3.829023 -1.385448 -4.969563 -1.1325235 6.755014 8.238955 -1.7582293 -1.3523546 0.19530317 2.3564258 -3.6451464 -12.978206 -1.2496057 -2.4677174 5.7169366 3.4592538 -6.46684 -6.6657934 -4.340193 7.955007 4.627758 7.4402604 -1.2658687 16.68229 -0.28402823 -3.6625798 -17.465239 2.0519273 -3.127193 1.5213531 8.777112	Caseamemebrol B is a diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a secondary alcohol and a diol.
56928007	11.421193 29.386368 6.5938416 -2.594265 12.062073 -35.9448 -5.0077467 22.485178 20.96589 12.690553 17.986677 -19.348783 -10.452743 20.769707 10.621672 -9.764098 3.3383946 -2.4269054 -40.615677 15.674873 -25.245277 -19.810543 -29.265253 -7.296353 -22.765472 4.870677 -7.0145245 17.24379 -3.643602 -18.023912 1.1607615 2.8959894 4.422433 10.342867 29.3197 1.5441537 5.2071733 18.644846 3.3650713 -7.6835427 -20.016317 5.68933 -6.4789305 -11.2650795 -17.240759 2.720187 10.466459 -0.36359963 -0.6767576 3.9723637 28.59312 -9.082786 16.638498 10.823453 24.068363 -9.444361 -4.471572 -6.8476286 -18.963005 -13.978048 6.491578 -10.356782 8.5340395 8.840089 -6.387276 0.28586072 7.1499567 1.2906076 8.09385 0.15988135 2.4638774 5.942138 -24.961027 6.8969555 -1.5504274 2.664849 -26.353132 15.239977 6.2205067 6.374837 -4.428518 -13.915811 -0.61401314 4.923991 -3.7198615 1.3762596 23.863571 9.262182 15.778282 -13.745822 -4.987048 -5.7169065 6.2814493 -4.958216 -14.389177 0.13719222 20.673988 -3.1029923 8.588083 -1.9227854 13.120284 8.036447 -19.753786 0.81918585 2.2649317 -5.0257173 8.496785 -5.193354 10.025229 23.118614 -21.002258 -2.6034338 -6.5040007 -4.969385 30.544521 0.945838 -2.8078907 -3.3557637 26.13082 11.2799225 27.597235 -3.904924 -40.85493 2.5068927 17.300592 -29.682522 39.79767 19.507277 -2.869792 23.870634 7.345831 6.0838876 -23.945026 22.599174 38.26616 5.7793546 19.049301 -2.903177 28.783392 22.440308 4.087174 -7.180607 3.5389266 16.690216 33.79123 -18.029718 -2.8199072 37.96401 -29.468054 2.377967 23.38701 5.670643 -35.980972 -4.200735 -2.6197321 8.331644 26.16004 26.183777 23.801336 -10.4066725 -9.773321 2.657096 -31.421604 -7.850276 9.425346 -20.48022 41.074154 9.674292 -17.912329 -4.10239 12.940682 9.718808 19.642246 -15.10037 -0.21371254 -7.581286 21.49547 4.2482033 17.754402 3.3293796 -9.447982 3.4089694 -5.260937 -11.636736 12.03184 -4.7984567 1.9167099 -6.642005 0.3585236 -10.047468 21.102913 11.875831 2.253055 -0.3625498 -13.467824 3.8929799 -0.61172426 -12.137141 -9.034002 -2.5686173 -8.03202 -12.717861 15.230589 24.549938 12.270597 9.937304 -0.1446591 -8.562391 18.34301 20.656206 2.3440676 2.1232703 -5.043408 14.283092 -9.50638 14.263567 5.395507 12.286372 15.205103 -3.8753848 -5.5571194 -26.369686 -9.399097 6.030947 -11.853588 -19.944242 -4.854257 -10.272464 6.573437 -8.196816 -3.737587 16.350115 1.6870446 -3.3351495 -1.3625576 -0.5559878 22.496355 -7.9541574 -5.077939 -8.534312 5.9367704 -9.784322 -6.5963473 -8.306724 18.142546 -0.7518991 2.62668 -7.2995133 0.9241678 -7.804985 9.974774 9.800299 10.686584 0.44789702 4.180913 18.583721 -4.386742 -28.091484 -9.451955 -4.375124 -5.822771 -5.198676 2.4774652 0.80978715 8.191379 -8.834389 0.004693866 5.5344114 3.2299101 -1.8427314 0.92117983 12.545836 16.539736 -9.683851 32.853783 9.249833 7.323169 -20.333876 0.45345524 10.605497 13.09214 -16.26231 -11.190676 -1.9579784 12.213627 -19.868193 -0.84150916 -16.67231 4.25273 -9.545284 13.532357 0.5139657 15.986563 -12.435402 7.6154103 -14.839318 -12.170343 8.796847 2.827817 9.823451	P(1),P(6)-bis(5'-adenosyl)hexaphosphate(6-) is an organophosphate oxoanion obtained by global deprotonation of the hexaphosphate OH groups of P(1),P(6)-bis(5'-adenosyl)hexaphosphate It is a conjugate base of a P(1),P(6)-bis(5'-adenosyl)hexaphosphate.
51351767	-4.3302526 4.919391 3.149354 -1.3467542 0.22270156 -17.707182 2.5754032 -0.5343431 10.144278 5.0509367 0.5163366 -4.4139023 -7.5182085 2.7642643 3.9453907 -2.4074438 4.6916957 -9.178968 -19.858343 9.669314 -5.156581 -15.044542 -10.742023 -5.0639544 -6.437245 1.3485506 3.979527 5.7277846 1.1496335 -6.617393 2.6721933 -2.6349945 2.9247398 8.306723 13.634419 1.7212844 -5.105409 9.232049 3.3739693 1.0595086 -8.652175 4.7787943 -1.0342319 1.0097338 -3.5269434 -0.19083077 -0.5786742 7.147101 -1.5663899 19.089834 7.144746 -2.8119454 9.748104 2.9049537 14.186151 -0.5808969 -3.0627902 9.9293585 -2.8913121 -2.9763758 5.295415 -6.298877 2.771659 4.3748927 -6.9329796 1.3672314 5.560987 3.2720277 -0.5855756 -5.9282837 1.4714191 4.3376656 -11.73344 2.7231889 -1.0762532 -6.2655973 -16.314526 8.685466 0.369962 1.9157405 -10.247925 -7.2239265 -6.17113 3.329178 5.955973 -3.3183284 7.9819837 2.490106 8.3550825 -2.1246195 -1.7119046 0.8552694 0.014808044 5.7734475 -2.5149 -3.1762013 8.708554 2.2748842 -0.66923517 -3.3821044 9.271922 -0.7238172 -13.05582 -1.1145432 7.3962564 2.4180725 -3.0849144 1.1906075 1.6963961 6.1512356 -7.7977324 4.853249 1.809711 -1.4049754 12.756934 -9.133755 -3.1310892 6.244519 8.615721 8.096646 7.485966 2.9512336 -9.36169 -3.5891867 7.449718 -16.368689 15.8217125 8.296895 -10.661815 8.37929 0.7482387 6.055701 -13.495876 16.566536 18.387375 2.8825078 3.4334555 -3.3089619 17.534191 12.611595 -6.574215 -0.79475033 2.965917 5.4893227 20.093954 -9.147262 -6.723294 15.540552 -11.714751 1.1873177 6.5641 3.5770504 -9.853014 4.902051 1.4287064 3.3106437 16.967743 9.268444 19.098225 -4.281631 -17.97163 0.28585184 -9.350451 -1.4896231 5.4961424 -3.0425165 24.112387 8.019985 -11.809714 0.41817862 7.1599283 10.518368 8.362548 -1.00543 -3.1164181 -0.67112315 14.408908 14.058927 -3.7201083 -3.0881982 -8.675836 1.6241035 -9.0053005 1.1631894 0.928008 -2.6921182 1.3436012 -6.5368366 3.6730022 -0.07338942 7.282278 4.6504593 3.0269878 5.326449 0.6215298 6.4226522 2.5456982 1.5643165 2.452916 2.2712862 -0.47082323 -2.3169854 4.6534038 12.312785 3.638443 -0.9649143 -0.12975755 0.62351745 0.07905784 6.5445294 1.8329922 -2.1968684 -5.5097322 -2.8051684 -3.9425373 8.197611 -3.2005975 -0.40028483 4.919003 -4.309842 -1.2983152 1.6106297 -2.7656498 9.348534 -4.434404 -7.6007304 -8.285657 4.257291 2.289482 5.8572793 -0.8330159 2.0622287 0.5626134 0.75717306 -1.6583958 1.8140556 7.964775 -1.0847296 -12.808554 -5.693943 -1.8668486 0.24321531 -0.25755033 -3.5729966 6.99037 1.6737344 1.9168664 -5.8396072 -3.3745105 -1.4571345 3.973185 3.4465542 -5.3188143 5.2616005 4.5597677 6.56622 0.9454953 -12.495792 -5.0453606 2.876726 -5.0958066 -6.7363033 1.6503634 -1.7482455 1.4770646 -3.0788798 6.132711 6.4423423 10.553467 -3.1078837 1.0527058 0.23906723 2.2504826 2.1759374 13.155514 12.069633 -2.3361025 -5.8275046 7.0811357 6.6582236 -1.592915 -0.84872264 3.4923239 0.7381607 9.177007 -8.595874 -4.598105 -2.2251246 11.052767 3.1051269 7.351645 -6.742078 16.012218 -2.2234583 3.4464445 -15.686455 -2.6514435 -2.587184 8.348755 4.147005	D-GalpNAc-(1->3)-D-GalpNAc is a disaccharide composed of two 2-(acetylamino)-2-deoxy-D-galactopyranose units in (1->3) linkage. It is an amino disaccharide and a galactosamine oligosaccharide.
44260125	6.8917246 10.512932 4.5137644 -14.663883 8.45189 -11.444729 -5.29543 12.113579 -11.635207 7.475265 15.484371 -16.841446 3.0473342 -1.5999324 -1.603507 -9.93708 -4.627698 10.854588 -23.561651 0.28774998 -12.445661 -11.550302 -1.7949953 -24.72492 -9.269883 17.691622 0.95755404 18.984118 -12.565308 -13.670255 1.9507935 -11.238751 -2.747019 12.037823 16.27521 14.003301 -9.507748 30.966734 -5.157372 14.109956 -5.8318677 -18.71412 -3.4189174 -5.066254 -22.39677 1.4742914 -1.6224574 4.2879524 -1.2684754 9.886593 17.194498 5.7872205 14.637606 8.994825 13.140485 -16.486822 3.339457 -1.8688786 -0.8714005 -9.702277 -2.1353042 -22.843155 5.7353473 25.136297 11.941036 2.5173414 -0.05186311 -4.3376036 7.5987716 -7.036852 -0.9015555 -2.4381945 -11.10982 12.723449 -3.1467834 3.9783485 -6.916923 11.138904 2.871703 5.4861994 -14.068044 -3.3191905 0.9445724 14.211785 2.8741941 -1.5928555 9.394778 6.958381 26.186642 -10.542558 2.7149286 12.719405 13.34051 -4.3170147 -1.2655852 0.7410921 6.069404 0.0772754 11.612056 16.921127 12.567522 11.084883 -8.871324 -1.1059282 -19.609528 8.998143 2.9897408 0.52774006 9.962656 21.84082 -14.033269 8.9096365 -19.54492 -3.8019671 7.176908 2.7004902 -5.203396 8.202581 12.658687 19.549463 26.628332 6.7759314 -16.683355 1.0093205 9.81609 -36.929733 19.27687 25.999565 2.1474757 16.046297 23.685696 -14.773507 -9.458984 9.193178 14.738563 -4.3946323 11.209811 4.495114 29.49764 -0.714519 -12.942384 3.452218 2.5460846 10.842325 25.727457 -31.373674 -7.9089317 25.529884 -19.046436 1.8432556 8.550072 -0.48427248 -18.163609 5.8691316 -12.225259 9.048644 10.14977 23.554724 32.00956 -2.2483602 -19.206394 8.341828 -14.297277 -16.195053 19.037937 1.161142 11.623438 20.477818 -9.998686 15.691852 11.267895 23.053442 -1.8547115 1.9192045 -5.5115843 -2.025231 33.772476 11.285483 -23.865253 -28.280935 2.2912128 5.0065327 -11.380624 -1.7050328 16.058376 9.991874 -6.4129853 1.5279081 10.091547 18.264763 8.8010435 28.689184 -5.953464 -3.7570763 -0.8425586 2.6813114 1.2892568 14.000347 9.664549 3.0360205 -14.577894 -3.3574252 7.172545 6.298218 6.9243097 -13.038211 1.1810234 -0.6916646 3.1750715 2.2924232 -8.96522 -2.8777707 9.275663 -17.896946 -2.3659558 0.57982576 -12.797266 -0.30748528 19.975435 -7.407787 -7.332568 12.36738 -10.421172 7.5353127 -35.90721 1.2437159 -12.279755 -0.98518115 -11.051483 15.657232 1.6977909 5.914266 -11.446149 -10.524081 4.194292 -0.46842873 23.0129 -0.25009748 -11.107153 1.214221 -1.4530721 -5.788478 8.412227 -8.171259 9.857431 7.891207 3.4083235 -5.1218266 -6.907044 16.164253 10.441819 1.7882663 0.9057388 5.0693145 2.798082 -6.1552753 12.150088 -14.8221855 -14.605347 -10.4535055 6.3134165 -11.659065 -2.4467814 -11.268345 16.04949 -0.42579657 3.3943672 -13.236355 16.654013 -7.455732 -11.486947 -6.583413 5.060312 3.2969418 4.7764306 23.874664 -7.5037093 -9.911518 15.044552 -8.995308 -7.568133 -3.4327571 -8.437567 -2.4727273 19.141888 7.9522314 4.7815056 -1.8560139 12.696064 10.273194 19.065538 6.703584 12.725541 -3.5995204 9.7499485 -15.1316595 5.488558 4.331309 9.6809225 11.003658	N-docosanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the N-acyl group is specified as docosanoyl It has a role as a mouse metabolite. It is a sphingomyelin 40:1 and a sphingomyelin d18:1. It derives from a docosanoic acid.
44566799	4.755336 5.810438 -3.7431107 -2.851476 -5.6387644 -19.039259 -4.7590904 0.2658834 4.4172454 10.802232 11.503458 -13.6599045 -4.813237 15.7844715 6.737942 -3.754519 6.115224 -6.2856474 -21.355856 14.065358 -17.151752 -14.068369 -10.283482 -6.399993 -13.999633 0.34937707 1.1430025 21.259445 -6.8278227 -5.329039 -0.24061278 2.1128137 -4.815993 14.626902 16.27975 4.42229 -5.7043457 9.5060215 -9.056934 -2.5426939 -6.8199415 3.3663423 11.181638 2.6460204 -8.222848 -4.8757863 8.053365 -3.9050758 -3.5628266 15.989376 7.6955757 -2.0913043 11.728464 2.7825332 4.1793866 9.459545 -4.5885916 9.855431 -5.5039835 -4.4779673 8.233511 -11.450226 -1.5380111 16.9564 -11.786478 -0.7642568 6.7060776 7.185187 6.148915 -6.069702 -4.3148212 3.0155797 -7.647891 -0.6886586 1.7139668 -9.306042 -13.64157 17.981918 9.1596 13.283343 -3.2853186 -4.353509 -1.3510613 11.312152 2.870523 -11.044209 1.2334628 -1.4094639 19.052414 -5.5812507 3.4754105 -3.265915 -7.603144 4.116873 -1.9268762 6.5547767 8.986251 -1.783636 -4.950523 -0.28480458 -3.3163369 -5.8383985 -14.455975 2.5244117 7.606613 5.3667746 -13.282526 -11.450999 -4.6123066 10.927964 -21.392376 1.0763948 5.6324353 -2.1014552 8.619902 -5.6693234 1.115289 6.178642 5.7738433 17.159437 10.351717 4.962764 -11.202361 -9.266084 11.399435 -17.219059 19.51512 5.8088236 -8.330042 9.546879 9.764735 -2.1323984 -11.841441 9.057779 9.84441 0.92331827 12.821303 1.4505577 12.690529 9.0954485 -13.5075245 0.90585506 -0.4572426 2.8853292 13.225389 -7.7764764 -11.138918 10.849415 -6.285894 0.09661512 0.9292508 -6.841714 -3.2644722 -1.7815379 5.9215646 0.6365992 10.2369175 5.902224 11.7218685 -2.8327878 -11.772609 2.0593235 -11.998364 -0.69160444 -11.500122 -3.3917856 17.273615 3.081067 -12.579971 -4.3636923 6.5783687 10.807749 4.1381836 3.293828 -5.6118894 -1.6796355 10.291455 19.011421 -5.9254823 -4.2235346 -3.0837562 15.554488 -8.895887 2.8421295 8.892384 5.255393 0.6685116 -0.7704903 8.337769 6.801969 10.076614 13.34586 8.29831 -3.3543684 4.7335176 -1.6461316 11.239631 3.2590652 1.4099867 3.6526947 0.70846593 -4.7185845 14.585594 14.036555 8.64713 8.95303 3.3852417 1.7896909 4.7956767 12.689864 -1.9828664 -4.98749 -11.922452 -5.5321016 0.8927306 6.288215 1.7595421 -6.3559084 -3.3740702 -2.8282216 -2.5411727 -8.22069 -9.401528 5.27319 -2.7141032 -12.617957 -7.479508 8.984419 2.1164548 11.170727 3.0719776 8.226814 4.1432285 0.96047366 4.517551 2.4326272 12.138222 1.1539412 -8.874626 -10.152453 -7.030089 -1.6149501 -1.1266776 4.229666 -4.831999 1.1685429 3.4155433 -2.3672082 -6.924603 -8.526487 3.8089256 4.5479136 -1.3906387 4.1356354 -3.2098148 8.244776 5.64076 -9.084766 0.16247359 5.3800287 -5.7080946 -0.13802412 -1.7158245 2.8237457 -3.5413878 -7.5285873 2.5649178 0.68804437 5.929295 1.8229115 -1.511256 -6.8885584 -5.2449136 9.855188 19.261332 -1.1128409 1.385176 -5.5990868 4.8221602 -9.610263 -12.32971 -5.4549103 -0.849954 8.728359 11.477678 -14.471603 -7.7194867 -4.455086 16.78135 4.862632 10.749051 -7.7579803 22.059967 -5.8782487 -6.1175876 -17.409111 -2.8674843 -4.069988 8.188155 6.365807	Halistanol sulfonic acid G is a steroid sulfate that is 5alpha-ergostane substituted by sulfate groups at positions 2, 3 and 6 (the (2beta,3alpha,6alpha stereoisomer). It has a role as an anti-HIV-1 agent, an anti-HIV-2 agent and a metabolite. It is a conjugate acid of a halistanol sulfate G(3-). It derives from a hydride of a 5alpha-ergostane.
23615232	1.0621065 8.841125 1.4021888 -2.5107605 -2.8445952 -9.146965 -3.670581 3.7344382 -1.3396302 2.390854 7.116432 -5.5137835 -2.3948767 3.7083182 0.32586068 -1.6781474 -0.41505757 -0.3866952 -11.05217 3.5613518 -7.6631083 -6.106038 -3.7396817 -3.5630147 -5.8253155 2.8721998 1.4159129 4.1721096 -3.1314104 -6.1261573 -0.07320133 -3.6189125 -1.6043355 4.1419015 6.8371615 4.8470216 0.029781163 4.0670934 -3.67659 1.8854533 -4.4290595 -1.4167061 -2.2815633 -2.8698885 -4.05894 3.0994935 2.3492994 1.3392055 -3.0612216 2.700803 7.37683 0.6970224 3.7387395 1.9921194 4.9711504 -0.20221473 1.1944898 1.7811223 -3.9546962 -3.084512 1.4415123 -5.687293 4.360116 4.942572 -0.38286564 0.70401555 4.267172 -0.16197506 0.30244938 -1.349325 2.1217763 5.058144 -4.5709763 1.045133 -3.0251474 0.8721625 -5.409592 1.8984789 1.4464029 3.7507958 -3.144631 -4.54071 0.14047664 0.65424824 0.68362504 -4.2629333 4.87538 3.646563 6.3171043 0.25688827 -1.2152029 -2.8986063 0.8259316 -0.6235695 -0.56560487 4.53526 3.1183624 0.21827972 -0.67660654 1.1024617 5.18459 1.6781019 -4.209162 -4.26103 -1.2826471 -3.9776103 -2.8326466 3.1276429 2.0379975 1.0794508 -4.2152386 -4.6436515 -3.630944 -0.20794906 4.6997952 0.14619747 -3.8971312 0.5942207 3.9444664 3.2361612 5.088351 2.036775 -8.384161 0.6466292 2.5314384 -4.787893 6.106149 7.988115 -2.3972201 2.3686213 3.5713484 2.6433578 -4.473366 2.3787346 6.3286633 -2.1411316 1.7002448 -1.7347366 8.001824 0.77856636 -0.95344 -1.2598453 -0.45731884 4.5974083 7.197159 -6.9091845 0.524511 5.330806 -2.1637206 0.022090763 2.696195 0.6349819 -8.2815075 -0.23353577 2.258067 2.3060617 4.1857977 5.4799094 5.681594 -1.5834949 -3.9852567 2.6771345 -2.4503872 -3.498811 3.3334882 -0.717216 6.46333 -0.46898887 -3.09477 2.0454607 1.2657564 7.6663456 1.9633174 -3.6815348 -3.3814688 0.07536768 8.563992 5.413286 0.7367218 -6.5850735 -2.7350523 0.12956515 -5.8417983 0.5318665 1.5500804 -0.26803082 0.9766956 -0.9229993 4.4170246 2.3947847 2.362194 6.5780134 1.7736113 -1.4223126 -0.42649525 1.8440157 2.6650522 0.85264343 -2.3132806 -1.6752313 -3.158578 0.8203956 4.0056887 3.0079563 4.9849753 1.6838216 -1.4526047 0.7142269 4.7559085 1.752412 3.4160042 -1.560554 -0.5443576 0.92127645 -2.7520154 1.2474387 0.048590556 1.6464864 6.0115633 -1.6142015 -2.8286865 -0.16132948 -0.26997796 2.7328074 -4.301856 -1.9507904 -2.3571053 0.9837612 -3.9897304 3.6839807 -0.76937056 3.4878383 -0.7149796 0.57403713 3.6277335 -5.1094494 3.2503886 -2.002323 -3.3246667 -3.3174987 0.23063016 -0.6253029 1.8224145 -3.684952 7.889879 2.332255 -3.351057 -0.21478903 0.08057696 2.9878926 3.4638417 1.4595875 1.7327815 4.078816 0.4127353 -1.0602103 1.6247317 -3.058421 -1.4207932 2.3022397 3.1169937 -1.7506363 0.37462202 -2.1773632 1.571954 0.50060433 2.5324316 -0.028212555 4.572748 -3.5502791 1.9811984 -0.088750586 -2.1745865 -2.6660633 7.108235 7.1783395 0.28945947 -4.976472 2.0907445 1.9455843 0.8624193 -0.85521704 -2.0983186 2.2688158 7.818671 -1.7904364 -1.8382784 -0.23132107 4.244363 2.634575 3.656904 0.040881958 5.668927 -6.808201 -0.5219924 -3.29317 -5.151279 2.3018456 3.6234891 2.6097748	D-allose 6-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-allose 6-phosphate; major species at pH 7.3. It is a conjugate base of a D-allose 6-phosphate.
123131544	0.6775955 1.0995766 2.3855848 -3.4523103 0.9550085 -4.9331627 -1.2222371 1.8792105 -2.87002 2.7889655 3.7780106 -4.993134 0.23861156 -1.2854146 -1.0134418 -1.8134015 -2.6764064 0.39078757 -3.598594 0.64432675 -5.5326986 -3.3478582 -3.3956118 -7.227184 -0.97976655 5.184993 1.1808065 4.155141 -2.169841 -3.9626696 -1.0841463 -4.1771517 -0.550542 4.2135363 3.9431157 1.9523866 -3.6747425 5.4343753 0.43543 5.447018 -1.3003685 -5.5798283 0.35371977 1.4323175 -4.304453 0.442865 0.21159807 1.0817097 -1.5457369 3.2124171 4.9139457 0.0007721782 3.103183 3.1611981 3.528773 -2.8838832 2.2709684 -0.4171158 -0.9356759 -0.6952486 -1.3241277 -4.371439 1.28608 5.711237 -0.22307204 0.8972786 -0.23837976 -0.25662386 0.03497283 -0.7928819 0.27149042 0.84404826 -2.832155 0.6668663 -2.4779627 -0.13693774 -2.0224712 -0.20473236 -0.8157877 1.3056624 -3.9392762 -1.1611259 -0.5611601 3.2366452 1.492842 -2.1167464 0.79537815 2.7693253 1.7100738 0.7816624 -0.0910434 3.6776729 1.1226038 0.5401236 -1.9894816 -0.09727235 -0.3184898 -0.78659964 0.66565186 2.2192883 1.6912801 2.927216 -1.4600732 -0.51414937 -3.12431 0.5032954 0.8195988 0.29983962 0.5270115 4.399459 -2.0445616 -0.062534414 -3.8720422 0.28461525 1.1075203 -1.8152164 0.9344004 0.692496 4.34553 3.4176743 4.4656568 1.760218 -3.2223365 -1.0445231 0.9920398 -5.164359 4.962513 4.8934927 0.040112197 0.8585383 5.459145 -1.5892624 -2.6415598 3.0005944 1.3016071 -0.25320503 1.3969172 0.46861315 6.6366477 -0.52878296 -2.0835905 -0.09476765 1.8265734 5.1430492 6.121083 -4.4755197 -0.49552724 4.763504 -2.976969 1.2145585 -0.15050992 1.4182489 -3.9253151 0.13064997 -0.75790966 0.07124892 2.1123543 3.579297 5.003315 -0.33137718 -5.6305847 2.1160767 -1.4940996 -4.875598 2.3592944 -2.5514352 2.8485012 4.20501 -3.8023758 3.6947935 0.29361644 3.5894907 -0.97427505 -0.27887788 0.5332676 -1.9103872 6.7341022 2.8152022 -4.4231806 -7.831522 3.5649033 0.715421 -1.8930948 0.5066813 2.9868333 1.0498104 -3.152202 -0.64212644 3.117151 4.703622 3.543769 6.461397 -1.3639612 -1.964359 -3.6536493 1.4945897 -0.9672214 2.2819664 3.1783977 -0.29035273 -4.373926 -0.79623383 1.3281367 2.6443949 -0.81687427 -2.6127162 1.7448118 0.3612449 1.4620024 1.1102141 -2.5776134 -0.5581981 0.94943506 -2.360321 1.8428361 0.65894747 -4.539499 -0.53900874 3.002129 -0.7440884 -0.5995721 3.1374435 -2.0536563 1.6639457 -8.939913 0.14551745 -1.6079153 -0.77421683 -3.8246553 4.1506133 -0.28608146 2.7122953 -3.8666148 -2.1693766 2.026648 -0.19993742 4.530521 -0.29060206 0.13083011 1.7216924 2.1292896 0.08190563 1.1433237 -2.0113742 1.2585919 -0.99481285 1.1983967 -0.30726004 -3.6535223 2.8572793 3.4920638 0.33457065 -0.3793791 2.4344046 -0.41644594 -0.59114 3.7258813 -6.211908 -0.7151089 -1.2469537 1.9143817 -2.4382465 -1.0468546 -2.7856126 2.3785605 1.6109074 2.9802341 -1.3452462 6.561611 -0.8545856 -2.3001106 -1.1900359 3.1826024 3.9391415 3.3855164 1.504106 0.3505098 -1.440648 0.014754005 -3.8030624 -2.3345969 -1.683656 -3.5452085 -0.6543691 4.699233 1.5232915 0.3009247 0.6662957 3.1018455 1.6122309 7.337816 2.3730202 2.4015965 -2.0516982 0.41437113 -3.87087 0.68243563 0.22382674 3.8111782 1.290235	L-tetrahomomethionine zwitterion is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-tetrahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a tetrahomomethionine zwitterion. It is a tautomer of a L-tetrahomomethionine.
656882	-1.0540109 3.092683 -0.28340578 -2.005266 0.22364654 -3.4730175 -2.8603377 1.8604044 -2.0040822 2.104718 4.145873 -3.7723544 1.2760273 5.6875887 2.5297248 -0.9970912 3.013476 0.6754204 -5.831002 2.3744743 -2.4765096 -2.6824725 -0.8631964 -3.801869 -0.58728576 -0.13523874 0.84141356 4.851262 -2.0046558 -1.4394993 -0.28868338 -1.3357044 1.6259279 1.3946457 1.9202604 3.742554 1.6307992 1.5534936 0.15941373 0.49001878 -1.5563048 -0.84982353 0.7593362 -2.4580252 -0.46842352 0.2538165 4.2942924 -1.4832087 0.12938315 2.9348478 3.0099366 -0.090267405 1.7943794 1.2958759 -0.81366384 0.2125971 -3.206661 -1.6750165 -1.6217129 -0.35030138 -1.715871 -0.6502917 -0.37145126 1.2155235 -0.7081669 1.0068169 -0.0769071 0.65985346 -0.32523948 -0.26498967 1.4005936 0.71489507 -0.3132618 0.3815749 -1.2380277 -1.2210343 -2.8445299 4.3110437 3.1723793 3.3072562 0.60891587 -2.29985 0.836781 -0.6171842 -0.0037409365 -0.517709 0.14128935 -1.1577504 3.7927752 -1.9132159 -0.7620834 -1.8671105 0.35486263 -0.43583828 0.6512457 0.17938587 0.661813 0.6074472 -3.4404483 -0.03465471 0.7512746 -2.3841608 -3.5688725 -1.3841478 1.2416126 0.45710456 0.0808167 -0.97553897 2.085023 -0.48970947 -2.3876965 -1.4211086 -1.9966339 -2.2805574 2.7694054 -2.152647 1.0488234 0.59771377 0.7131948 3.6386313 1.8730817 0.42402396 -2.9317546 -0.9330549 3.2945971 -3.986789 2.7294888 2.8798354 -0.94634855 0.44366768 1.8759385 0.7138203 -3.8162196 -0.12601095 3.8074822 2.5720067 -0.3195374 -2.9234724 3.5074759 3.3593605 -1.731204 0.20048988 0.1828533 2.3563225 4.825772 -4.167462 -1.3908272 1.6242952 -3.584378 0.9053277 4.5752397 -1.9758891 -6.535014 0.31272846 -1.0801202 0.76350486 3.01485 0.94246376 1.3724478 -2.9876351 -1.8812891 1.575006 -0.8018313 -1.819117 3.932219 -0.92173487 4.99744 1.4885454 -1.023715 -1.6076237 0.019838661 1.659491 3.0437527 -1.5742188 0.20928489 -0.69853175 2.4592617 0.030368589 -2.2427068 0.33129236 2.5330057 -1.562787 -4.181542 -1.4880211 1.7234068 -1.6493647 -2.248132 0.63392013 -0.68100536 -0.23666218 3.469264 0.45963192 0.5560864 0.20931363 -2.2404666 0.6467957 1.2050991 -0.82138556 -0.1242756 -0.3725882 0.25141135 -4.0070596 1.0778825 1.4872838 0.074302755 0.9445909 0.020403892 -0.871665 3.5896044 1.7494966 -0.4757842 3.6140113 1.3987157 -0.94474655 1.3436929 -0.95256186 -0.576133 1.4187728 0.57474947 -2.2453177 0.44729072 -2.4080255 -3.3375208 0.44987956 -2.3301072 -0.019828923 2.6346622 -0.9249371 0.13331825 -2.410559 0.8155876 3.5803766 1.1560683 -1.1208785 -1.2191336 -0.89482594 -1.2048177 -0.4161926 -0.18893689 -0.43463033 -0.6271317 -2.9071383 -0.9717966 -0.3187421 1.6610923 -0.37463528 0.13577911 0.9425318 -1.3294226 2.0299284 1.0577387 3.237551 1.6322895 0.19928002 -1.4009212 -2.0781856 2.0148716 -3.2256072 0.17853506 -2.448459 -0.3820131 -3.1929255 -2.526592 0.14572659 -3.916213 0.09659491 1.5371811 0.800781 1.3365122 2.106668 0.79620886 -0.6243714 -0.28853106 3.9323456 3.9473531 -0.75156987 2.122748 2.9908419 1.2843916 0.01996973 -4.867071 -2.6536286 -3.0039556 3.0086665 3.3469424 -2.4574804 1.6155936 0.17447126 3.33714 1.4284147 0.36709273 0.42250532 3.3579473 0.03713733 0.9430301 -1.4320339 0.9887212 -0.36732253 1.3338335 1.768542	4-hydroxymethylsalicylaldehyde is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen meta- to the phenolic hydroxy group is substituted by a hydroxymethyl group. It is a member of benzaldehydes, a member of phenols and an aromatic primary alcohol. It derives from a salicylaldehyde.
3532	1.5108876 2.3080988 -2.127581 -0.22190428 -1.878713 -0.45143044 -2.275538 1.2198308 -0.3891409 1.5238689 0.041485578 -1.6319996 0.10229035 2.5659213 0.23552042 0.6985545 2.4558322 0.3386413 -1.0434632 2.977681 -2.9255335 -2.1333797 -2.7636533 -2.6093273 -1.4550908 0.52340865 0.014985368 2.3312008 -1.4747896 -1.147531 0.08546507 0.15414624 1.677382 2.473959 1.8829377 0.7735677 0.24286996 0.20569322 -1.1320856 1.3464543 -1.8405397 1.9863298 2.6745865 0.18019977 -0.12032904 0.007472735 1.2567347 -1.1228867 -1.6336069 0.37270904 2.4277432 -1.5414776 0.7194361 0.7940656 0.4845603 0.9580807 0.0654853 0.41395277 -1.1175178 -0.0020471588 1.8726327 -1.3670955 -0.5696333 2.8003879 -1.7226679 0.5130329 -0.19918409 2.085816 -0.3196206 -0.050242126 1.0790898 2.4590242 -1.7033674 -2.6993558 0.6664525 -2.039806 -0.82425654 1.7773494 2.8402033 1.8910232 -0.92766315 -2.392 0.58129996 2.2082057 1.4355057 -1.9880949 0.28659523 -0.48446235 4.43094 -1.8652514 -0.10680653 -0.045165773 -0.6115943 2.1420121 -1.6573755 1.9040599 -0.8505148 -1.9404032 -2.763995 -0.096276715 0.30274498 -3.1039968 -3.6281826 -1.1427275 2.496894 -0.611214 -1.3993845 -1.4470649 -1.4493945 2.0101879 -0.5516817 -0.2986818 -0.4499551 0.50252736 2.5131967 -2.2429063 0.7770513 -0.15364222 2.271224 2.56793 0.4624272 -0.46042734 -2.748726 -1.258458 2.8169928 -2.5083284 4.265947 1.4518707 -0.23030198 2.7746432 2.3789115 1.532912 -4.791269 1.8685669 4.8544607 1.2280546 1.7020512 0.42243177 3.3519325 3.3929923 -0.6157883 -1.1346002 0.4486145 2.727017 1.5536267 -2.5748794 -1.3056428 2.2811096 -1.7670773 1.4142913 -0.70021075 -0.559845 -3.113872 -0.5944324 0.8006318 -1.1167018 3.943882 1.1805463 1.3557998 -1.7609891 -2.167105 -0.43909818 -3.7627323 -0.73117626 -0.49799567 -2.924844 2.6242194 0.41348624 -1.5189013 -1.3861269 -0.8105989 -0.5255358 2.0276368 -0.69249916 0.6589132 0.3402788 -0.06542049 3.3418171 0.27382284 1.455239 1.1385723 0.13501725 -1.925644 -0.27272844 2.9934454 -1.669271 -0.97154063 0.3758725 -0.043459635 0.39723605 3.290924 1.7695994 2.0316918 -0.831975 -2.78259 0.5059938 1.5547832 -0.8489076 -0.19317222 -0.047161907 0.16201803 -2.2214658 1.8292525 3.1501153 -0.11179632 1.6004586 2.0722117 -1.1781446 0.8702189 3.179382 1.0609454 1.0453278 -0.37529147 0.07634812 3.3891535 0.19698027 -0.65038776 -2.307297 -0.12554508 -0.82627845 2.1672316 -0.43684387 -2.7850113 -0.6208725 -1.9261329 -2.3972223 -0.4065828 -0.16665861 -0.63706344 -0.29106745 -1.236172 0.54998225 1.026209 -1.9169339 0.90319544 1.2808037 0.8395884 0.6953158 0.951343 -1.3599921 0.089843765 -2.9848619 -2.4895456 0.93741906 -1.5952133 -2.1538377 1.9313872 1.9374549 -0.8498992 -0.57666457 2.7892513 1.9271995 0.6944216 0.5155318 -1.2073829 1.8251168 3.6096919 -3.9718668 1.6271949 -1.5726656 -3.364306 -0.67804277 -3.2834585 0.07322409 -4.1895823 -1.5937316 0.7576805 -0.20928238 1.467349 0.07586501 0.009264486 1.4569083 -0.039791346 2.9785056 1.4263091 -2.6026247 -0.31309807 -0.51100224 -2.0288517 -1.2708155 -3.072535 -0.6158483 -0.96630675 0.0863079 0.99788165 -3.645325 -1.4952241 0.028017744 0.7733032 -0.17931245 0.94199425 -1.6468327 3.4402757 0.17033504 -0.5292789 -3.27059 1.02953 -1.8869939 0.73463017 2.0491676	Guvacine is a alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring. It has a role as a plant metabolite and a GABA reuptake inhibitor. It is a beta-amino acid, a tetrahydropyridine, an alpha,beta-unsaturated monocarboxylic acid, a pyridine alkaloid and a secondary amino compound.
5461139	3.2142868 3.317109 1.6423898 -3.9622133 -0.24813342 -2.3955884 -5.038331 3.0249937 -5.0610747 5.3318706 4.984214 -5.0044417 3.4551697 -2.2082863 -2.1258328 -5.442286 1.2988616 5.079315 -8.279746 0.046758417 -1.845694 -0.9225667 -1.028126 -10.015068 -2.4688637 5.9502664 0.18794082 7.870549 -5.1912055 -7.106843 -0.9705158 -4.6956697 -1.9247422 5.703279 7.0333934 3.4000576 -3.1180813 10.908014 -0.54670084 5.445215 -1.1977278 -7.876869 0.41472495 -1.5657611 -8.508877 0.7698024 -1.4211953 1.5588406 -1.9715945 2.1279042 6.659419 3.2663724 5.6372113 6.434216 1.4845765 -5.0095963 2.0993896 -1.7243814 0.60690904 -3.233408 -1.3166918 -8.329469 -0.7616006 10.428102 4.894837 0.544225 0.5091293 -2.2972715 3.1825044 -2.6805012 2.3669147 -0.5433356 -4.470781 2.569896 -3.556061 1.0190301 -1.0335599 4.2584877 2.1300225 2.4125416 -3.1230066 -1.2380847 0.2121132 8.855751 -0.023443356 -0.5502473 1.2794151 2.8776402 8.158844 -4.940337 1.2773072 3.9750094 3.652686 -1.6092902 -1.0308678 -0.3800974 0.86532795 -1.1940084 3.5837615 5.6732626 4.26009 3.173218 -3.5004656 -0.19649488 -8.569067 5.171795 1.9457321 0.023350231 2.0941257 7.5602837 -3.9436204 3.6431634 -7.864154 -3.8100233 0.24533364 1.790987 -2.1973536 3.3016913 4.298335 7.4485955 10.558433 -0.017929971 -1.8146807 -0.5913463 4.025386 -11.521398 6.2734046 8.338585 0.5993487 6.0569415 8.731099 -7.9617295 -2.4830036 1.4989443 5.061482 -2.4222164 3.388067 1.5087411 10.131881 0.5277837 -4.0702167 1.3777606 2.9851894 3.6441677 7.495832 -10.648427 -5.0961494 8.342841 -6.0281687 0.51803464 0.8693896 -1.9119773 -5.5306077 1.7421749 -2.4959774 2.2079668 1.8356714 8.289476 10.291271 0.65843695 -8.17936 3.3107893 -2.8033078 -4.9874344 5.968669 -0.852379 3.054161 7.7114654 -2.945516 5.3941464 1.6763935 6.500204 -0.54171664 0.25998607 -0.27992857 -0.45280743 10.5305 2.0953019 -8.290733 -8.621774 1.5517417 2.0705776 -2.6059136 0.44407463 5.6655498 3.6347086 -3.8878195 1.0041006 3.9487438 6.930556 4.085001 10.3182535 -3.0131896 -0.80187756 -0.8090756 2.186977 2.052392 5.758935 5.7509413 0.23954476 -4.0513525 -0.3591178 2.6815612 2.1140738 1.4872162 -5.628702 0.41659617 -1.2630534 1.2314911 -0.78064525 -4.2528934 1.8797077 5.0485435 -7.4519744 3.3581114 -1.7061353 -4.51851 -2.4548569 6.7997384 -1.7561913 -1.9802043 5.069667 -4.134004 3.554685 -13.827979 2.506982 -3.8695717 -1.0150981 -5.00492 4.9751244 0.7071831 2.381962 -3.5823987 -3.974063 1.4486173 1.0924469 9.36907 -1.0602195 -4.3842406 -0.99682474 0.6680193 -2.9604394 2.1637304 -2.3391595 1.218973 1.9664154 2.5115347 -1.2394629 -4.10744 6.3999305 5.6388397 -0.30716357 -0.16681422 2.154997 2.1443958 -2.8136647 7.34571 -5.158136 -5.477188 -5.753048 3.122297 -4.12069 -1.6982602 -4.5579557 3.9754837 0.30947024 2.70731 -4.367035 6.782346 -3.2949462 -4.2364826 -2.2244585 3.1116629 5.9702086 1.2393898 7.8527703 -1.5272337 0.61879355 4.1315312 -4.709508 -5.4847364 -0.73026264 -3.8205144 -2.5236764 6.6444917 4.949273 1.1382465 -2.7862484 5.182637 4.747583 7.677859 3.9876585 5.647287 -0.58166707 3.5729403 -4.9432516 3.3388665 1.6268163 4.0736294 4.061094	Crepenynate is a long-chain fatty acid anion and the conjugate base of crepenynic acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a (9Z)-octadec-9-en-12-ynoic acid.
86583392	2.070745 3.6428766 -0.5776863 -0.4338448 -2.7012014 -5.5890613 -2.2838972 -0.12820323 0.26317388 2.536443 1.8351995 -2.2544332 -0.29850322 2.968468 0.59843755 -0.22723544 4.10496 -1.0155464 -6.7457337 4.4290733 -2.2736278 -4.7634535 -3.692026 -3.8510098 -3.8763015 0.9714829 1.9186052 5.5693893 0.08141965 -2.389706 -0.274885 -0.91807246 2.065875 4.209673 5.8764944 1.0862237 0.36765262 2.8377726 0.7250678 1.5470157 -4.3174257 1.731188 2.3552983 0.5184016 -1.1684451 -0.42262498 1.4368596 -1.2817299 -2.0723057 2.593702 4.4099903 -1.0722861 1.480451 1.174439 2.9324818 2.1519058 -1.256102 1.6714411 -0.44882116 -0.1660427 1.1580305 -2.2796538 -1.3308812 4.069888 -2.5577781 0.75892717 1.7433943 2.5897908 1.257483 -2.6211302 1.8429297 3.3190448 -2.946844 -0.36825567 1.080896 -2.9926057 -4.772734 4.1115913 2.4381647 2.4895542 -3.0333498 -3.7648747 -0.5940535 2.6326056 2.2597575 -3.3695338 -0.4717335 -0.5009286 3.8158705 -1.8156816 0.9564391 -0.62433964 -0.04522103 2.4601216 -2.5073633 -0.10064508 1.254839 -2.1262336 -2.6090505 -2.331658 2.991273 -2.8881195 -5.1218934 -1.6824546 3.073552 1.3034989 -2.4407506 -1.0902174 -0.7981169 2.0613115 -0.8316786 0.5471355 -0.0017741919 -0.9162822 3.4841764 -3.2105417 -1.4239821 2.1061177 3.7720678 3.1076958 1.1810827 0.1250533 -2.165644 -2.8832376 2.776505 -5.8856378 5.9899077 3.4324389 -3.7191632 3.0949786 1.0622623 1.3042022 -6.9291086 3.3960285 7.2345695 1.6065617 1.9089514 0.012076154 5.454749 4.5526967 -0.88513666 -0.30861443 0.6559078 3.8914118 4.2780514 -3.561474 -3.2551157 4.2125845 -1.8567736 0.33913836 0.44920832 -0.2049689 -4.2228837 0.5547044 1.6780393 0.06700155 5.3185163 2.1829777 3.9225936 -2.9979947 -7.1232686 1.2115563 -1.8981353 -1.2469789 -1.3160441 -2.7054505 7.877964 3.5542324 -3.7128088 -1.080788 -0.9018274 2.1233826 3.2760317 0.30910125 -0.72076464 0.39785266 3.2324646 3.9673073 -0.5684283 1.6217382 0.12980849 0.017880082 -6.22374 -0.2578707 1.4131107 -0.6180297 -2.0444276 -2.047062 0.6406687 -0.22635819 3.94247 2.5975611 3.2282827 -0.9892066 -0.9518158 2.914927 4.3528433 -0.23976362 1.5060735 1.1073403 0.08693412 -0.5131187 1.7318333 4.275618 1.9750264 -0.4306206 1.740067 -1.6826721 1.7254112 2.556605 1.159189 0.21200474 -0.57862157 -2.1202393 2.6117792 1.5020902 -0.42496854 -2.8636024 1.6865978 -0.81602645 0.9715194 -0.24623835 -2.4976447 2.9420054 -2.9900506 -1.7272043 -1.7754368 0.5841429 -0.545679 0.7515063 2.2629232 1.0077586 1.1148435 0.6133893 -0.028272167 0.6513873 1.5808872 -0.50671005 -3.1780944 -3.3371272 -1.7229213 -2.7580361 -3.110047 0.8188195 0.5194252 -1.4211961 0.10109489 0.6092395 -2.5045426 -1.5819103 3.6793482 2.0170305 -1.504275 1.7838311 0.7700941 2.0723176 3.1733863 -3.489042 -1.0391674 -0.42586192 -2.9027321 -2.7964935 -0.9638083 -0.7158782 -3.5385067 -1.2477816 2.3452806 0.008843947 3.0993826 0.039076127 -1.2074575 0.5030469 1.3456799 2.865582 3.5348706 1.3298858 -0.22592396 -0.93434966 -1.4205842 -0.8773839 -4.3542347 -0.13307345 0.6296961 0.06834757 0.4953859 -3.2988508 -2.8031762 -1.3701153 3.0303795 1.3362026 1.7558274 -1.9465737 5.1382213 -0.24128999 0.685941 -5.1395044 1.866883 -1.6033635 1.9159124 2.856772	(3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene group (the 1R,5R,6S stereoisomer). It has a role as a bacterial metabolite. It is a 2-oxo monocarboxylic acid, a secondary alcohol, an epoxide, an enone and an oxabicycloalkane. It derives from a pyruvic acid. It is a conjugate acid of a (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvate.
5460481	-2.456343 4.0262723 -2.2264247 -3.899679 -2.6287684 -5.4080772 -0.26593935 6.851831 -0.32078984 0.11403558 -0.980567 -8.602607 4.59146 9.487966 1.7188396 -5.2826695 6.8375554 2.018769 -11.83927 4.822254 -5.1422853 -6.851091 -2.40561 -13.007854 -1.3200465 1.8547825 2.9296415 9.208239 -6.6433697 -6.208399 -5.0079217 -1.8534834 6.6972456 7.2415047 2.5240314 8.671337 0.7716589 8.454481 -0.7922416 6.5526767 -2.7692978 -1.7754366 0.6194011 -6.2853427 -8.501607 1.1348376 3.4035661 0.68812084 -0.008025888 5.38747 3.6666157 0.729843 5.156587 10.34809 1.6617258 -1.9245102 -1.1016047 -6.4091682 -2.4437037 -1.9246528 -2.1151342 -5.355115 1.4801788 7.978574 -3.330867 1.9996572 -0.65301424 3.59022 3.7736754 0.37329984 4.7356253 4.1916304 -6.7939415 -3.0745163 -2.3666434 -3.5566325 -6.1573434 5.3338556 6.8234954 8.967468 0.058737434 -7.293757 1.8576913 4.753254 0.08390921 -0.5161652 0.5189099 4.3909683 4.8152814 -3.6871934 -3.5043783 4.6026587 3.9022157 1.0318465 -0.5794392 3.2644572 0.44036376 -1.389854 -4.238685 -1.110179 1.5556928 -5.0911803 -11.075235 -6.7849445 -0.18397269 0.8370778 2.5558221 -2.4662542 0.66323054 3.4431143 -0.71297514 -1.7404045 -9.950273 -5.008023 1.1867435 -5.748691 7.302946 1.6967633 1.5119681 11.670676 5.55515 0.51792973 -8.615197 -3.417037 4.585931 -8.969464 9.083181 4.1616755 0.13143362 5.705593 11.21956 -2.173603 -9.905591 3.592903 13.236685 1.1745188 0.1299658 -0.26728767 17.926214 9.268383 -6.577883 -0.69136935 -0.6558447 8.259562 10.764697 -13.175558 -4.13494 4.6760592 -9.562469 5.199014 4.6057954 -1.2083795 -19.458399 -0.30176336 -2.745253 -0.8679333 12.3426285 7.096266 9.813017 -7.29031 -11.147078 5.1312613 -4.065378 -8.395944 4.425042 -7.58465 10.928623 6.4717717 -2.5129266 2.960074 -1.003733 3.003158 7.4571385 -0.6432079 -0.11024358 -1.5134748 10.36049 5.3202157 -3.6050093 -3.2461364 9.9990835 -5.450423 -6.718742 -1.3738025 10.286437 -1.7277992 -7.58593 4.4163566 2.274166 2.7066278 12.84858 8.57928 0.43848962 -3.0323346 -5.2599487 2.6987724 3.4850094 0.69938266 1.3693316 -4.1983776 -6.441491 -6.5735173 3.9728403 4.9890018 -5.046735 -0.3518514 3.3112447 -1.2755498 6.4221883 4.308114 0.093739256 9.146617 5.1570683 -4.1985197 10.146143 -2.9337368 -5.66569 -1.1363426 5.75727 -1.7228775 -1.57405 -0.0024032593 -9.032771 6.9485216 -14.526948 -0.4014143 3.0535383 -0.7662321 -1.1455654 -4.303158 1.0630378 3.675527 -2.4954648 -5.6937428 -0.09753887 0.07745175 7.242325 -0.6015141 -0.774174 1.3439865 3.8417268 -4.606003 -5.961225 -0.7483295 2.464243 -6.173701 3.997981 1.5034033 -2.848149 1.7990848 8.954163 3.1631334 -3.3921695 1.7166663 -4.666396 -1.7535007 10.059748 -9.5539055 -0.9334272 -8.272815 1.9003003 -10.310291 -4.3218575 2.6695457 -7.3691683 3.899799 3.9488328 -2.176576 2.8430061 -1.2790003 -1.9589349 2.2610967 7.448166 10.991259 6.467396 -0.35080394 -1.2308766 2.525377 -3.622733 -4.3581853 -9.232752 -2.7651925 -3.5190654 -0.22138444 6.128699 -5.665014 3.3391564 0.92850506 10.153662 -3.3050344 8.887461 -0.9661161 8.40228 -4.13379 0.0031819493 -4.8224125 2.6448224 -0.14258498 7.399866 5.87549	Dipyrromethane cofactor is a tetracarboxylic acid. It has a role as a cofactor and a prosthetic group. It is a conjugate acid of a dipyrromethane cofactor(4-). It derives from a hydride of a dipyrromethane.
11519069	3.8089108 10.727547 -1.2985184 -4.8935876 0.32953525 -4.8643456 -12.503139 2.0177343 -9.236189 8.243521 8.5949335 -4.0674887 1.9568756 9.126254 3.9070966 -1.5327897 7.088029 2.1986108 -6.9817123 6.1725345 -7.274618 1.7628889 -3.5634737 -10.218197 -3.9376283 -0.37846118 -3.1736398 15.362703 -3.7849956 -5.51254 -2.9687662 -0.7433905 1.6087906 2.6931136 1.7052414 2.2356539 6.8475485 4.8803735 -1.7033715 -0.8027169 -8.020475 3.2663023 11.136877 -3.1260197 -6.82974 -6.7126784 11.474832 -8.194269 -4.3154173 0.055281155 10.0442295 -1.707151 4.709556 -0.8886981 -4.3815374 0.6808821 -3.2469146 -3.00404 -6.9555717 0.39932427 2.4625704 -3.214667 -1.8356566 10.396754 1.9662211 5.2705564 -5.387476 -4.2527275 0.39436525 3.3039374 -4.2591443 6.3045435 -2.2129936 2.1953251 0.3168425 -0.7463528 -3.017749 11.731836 6.030401 6.6402125 2.6900082 -2.7278934 4.2669992 1.1916223 -5.135573 -4.674931 5.6502037 -5.097199 18.12947 -2.1402683 -0.058610287 -10.918058 -2.1422036 3.0317686 -1.5907532 2.690511 -2.5156708 -1.5217009 -8.928842 1.6837314 -2.30159 -4.5661387 -5.466104 -3.1709518 1.9902242 4.715832 -1.3163514 -9.184672 1.9539647 7.133677 -4.785211 -3.49337 -5.5896764 -3.1651337 7.6076846 -4.4393682 3.150568 0.5014447 0.5461353 7.148826 0.63287205 -0.4069296 -7.920594 -2.9973168 12.572557 -13.98726 7.486228 7.194406 3.7349129 5.2151737 7.2993746 -2.7667477 -11.31043 4.528283 6.685421 6.318812 -1.3920444 -5.485028 0.68673974 2.7257354 -6.054684 3.984727 3.6376011 5.731794 11.590807 -10.741732 -3.0056217 5.491656 -8.345935 5.03506 10.968603 -9.796512 -11.63049 2.3909051 -2.1794844 1.7088987 1.0836931 2.5053422 5.1748595 -9.730982 -1.9377524 -0.58180684 -10.160292 -4.1714234 -0.27093562 -1.6291219 16.16638 4.7266035 -4.285582 -3.533646 0.9296601 -2.2657905 8.201284 1.3622142 5.111865 -6.324873 5.0531883 0.90053725 -12.083491 0.009137481 8.495303 3.1611083 -8.675775 -3.586758 7.1258974 3.3246136 -8.30235 4.906452 -4.4796486 1.6232069 12.6516695 0.29133382 1.7915926 -6.366117 -5.492458 -2.662045 6.250459 0.20747846 -0.034328483 2.3307428 1.2800692 -12.338382 5.419115 7.0378933 5.1134224 2.3608751 2.3855188 -3.219142 6.850484 8.148312 -1.9428594 5.797864 0.37201694 -0.6465904 4.946781 2.2799525 -5.538809 1.2452753 2.2679758 -0.6374772 9.012779 -12.2406645 -8.356041 -5.774094 -11.678264 -4.4498577 7.273679 -2.2151535 2.083334 -0.94866186 3.6032438 11.94092 7.2103605 -2.195652 -1.9757593 3.7018683 -2.1653268 1.815064 -0.13449669 -2.4367225 -1.1593883 -8.550522 -6.3296623 0.112023816 -5.4219785 -3.275092 5.4755826 1.882465 -8.075326 2.2679715 1.6567599 11.755688 8.459173 -3.989289 -5.4190083 3.6575294 7.1968536 -9.112134 0.25824067 -8.136085 -5.8061285 1.9073073 -8.969012 0.9187613 -6.7434297 -6.738086 -5.89107 -1.1781169 2.4179487 6.593418 0.57657534 -2.3896868 3.8846467 12.615902 15.498717 -6.7659497 -0.42880866 3.635596 -4.181658 -4.2112365 -12.212022 -12.738191 -12.451484 6.1189313 3.8906398 -4.125128 4.941193 -4.2465944 5.57937 0.42727098 2.5930479 3.6721117 10.890701 -1.1172792 6.2261553 -9.190737 1.3459374 1.0041896 -0.016474178 7.099499	Umeclidinium bromide is a quaternary ammonium salt that is the bromide salt of umeclidinium. Used in combination with vilanterol for long-term maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist. It is a quaternary ammonium salt and an organic bromide salt. It contains an umeclidinium.
6912226	3.749392 8.8559675 -2.4584987 -12.065404 -11.817743 -12.725239 -6.8800187 2.6064026 -6.8814206 7.280864 10.497712 -18.01311 0.22882867 9.685698 0.6195373 -6.292672 3.729846 -4.502653 -22.656412 7.8030562 -15.328884 -14.251553 -9.762767 -10.834876 -15.456656 4.826265 4.4234414 25.013393 -6.9237633 -14.543516 4.1673436 -8.674398 -7.5229206 12.753867 20.823755 7.1652327 -2.8957207 6.1790895 -8.527483 6.7994576 -3.8305447 -1.8286647 3.4154582 -6.7790756 -13.791777 -3.4791439 1.235731 3.8634639 -0.68547815 12.71869 12.651614 -0.5631691 5.8444104 6.993288 4.4960313 3.5913777 3.623507 6.9356503 -0.6345594 -7.689517 1.8611064 -19.461615 7.2727833 24.715631 -5.278318 1.8335443 12.612121 5.94439 3.4597971 -5.239931 -1.7341228 10.010209 -15.7311535 -2.1038182 -2.1913922 -2.2972796 -8.009886 15.104763 6.0799966 12.765816 -10.213402 2.749748 0.44935647 14.8343525 6.6515813 -13.773117 3.7811482 -2.70191 24.834284 -5.687159 0.17025147 -3.5979471 -0.32707798 0.36972737 -0.69579875 14.384651 -2.5679085 5.443785 -7.436883 2.7537317 7.3560734 -6.107597 -9.028804 -5.2668924 0.94339293 2.2530413 -11.019964 2.69479 -5.8697968 9.803653 -7.1449876 -5.845525 -11.945947 -2.9197996 4.9998083 -3.4721186 -4.0536356 8.497957 7.674333 17.023027 6.649941 7.0328903 -6.710252 4.856806 5.84337 -19.842299 19.869902 18.408829 -7.116719 4.4511166 16.123299 -1.410403 -17.59685 7.478423 12.527382 -4.4734282 -0.832601 5.4143543 23.550127 1.5464213 -8.066471 -1.4613209 -3.6469076 9.520434 9.142249 -24.735718 -7.925065 9.51038 -8.715505 -2.1954322 -7.1758037 -5.469647 -21.789541 12.7797575 7.0032825 -5.7613916 6.3588767 14.784164 14.08996 -6.708852 -12.097886 4.6986637 -3.793674 -14.813642 -3.7640934 -0.8899896 18.548714 9.527212 -7.304914 0.08773779 -3.1146057 18.376074 -0.9440049 2.8857372 -11.139374 -5.0531597 14.236474 16.897165 -13.781981 -18.120905 0.23858422 1.55368 -13.1874695 5.039575 11.286704 5.9429913 -7.757653 5.1459317 8.226681 14.203045 8.967311 17.709377 1.1408956 -11.129914 7.666677 -0.0089815855 11.280016 3.9592896 6.651478 3.7188096 1.1620164 6.2260113 6.109705 13.150048 2.7439725 -2.588372 6.597508 -4.875736 8.329083 2.2656028 5.72962 -5.6439495 -3.1164882 -7.7129865 0.7993104 4.134529 -1.4083862 -2.5005717 8.146588 0.9944877 0.5579613 -1.3200904 -7.353757 5.646849 -19.523392 -0.3045322 -9.821585 7.55137 -7.688327 16.233437 5.0920563 4.8604236 -0.9330392 -4.833671 13.090193 -4.3843594 9.212551 -0.22945827 -9.963872 -12.334892 -7.335546 3.3121693 0.7093147 -3.100133 5.4887877 0.90373343 -6.8925467 -2.3891902 -12.444672 -2.9870672 10.795611 3.8559792 1.2230406 8.575951 -0.19009541 -0.5791911 8.679139 -2.239836 -3.6416755 3.313034 0.23982939 -2.9109247 -5.950295 -1.3448306 1.5036592 5.2554445 8.690583 -2.0780718 11.4175005 -4.953333 -0.011757821 -9.748647 -5.8222623 4.6608624 15.278433 4.841929 1.2022052 3.4035594 -0.47848782 -6.63187 -16.307371 5.162553 -1.2774881 9.836713 13.893004 -1.971617 -15.264481 0.9840612 14.210407 8.05837 13.86764 1.2057018 18.051073 -14.048881 -8.339486 -21.960173 -1.7014251 -0.21291521 3.9454966 7.7223253	Ionomycin is a very long-chain fatty acid that is docosa-10,16-dienoic acid which is substituted by methyl groups at positions 4, 6, 8, 12, 14, 18 and 20, by hydroxy groups at positions 11, 19 and 21, and by a (2',5-dimethyloctahydro-2,2'-bifuran-5-yl)ethanol group at position 21. An ionophore produced by Streptomyces conglobatus, it is used in research to raise the intracellular level of Ca(2+) and as a research tool to understand Ca(2+) transport across biological membranes. It has a role as a metabolite and a calcium ionophore. It is an enol, a cyclic ether, a very long-chain fatty acid and a polyunsaturated fatty acid.
11988263	1.0035973 14.10537 -0.8296545 1.4931712 2.532402 -20.835836 -0.3201549 6.390715 11.788885 5.3757243 4.190422 -8.5606575 -7.219925 13.9034605 2.8478591 -2.7442093 6.3993287 -2.6555533 -25.824472 11.76772 -8.72879 -13.740969 -11.980039 -3.1768537 -10.644964 1.876184 -1.985367 8.796718 -0.7330962 -8.278492 0.69882715 0.9923777 4.0334177 9.000485 17.118837 1.2059326 0.56691074 7.073107 -0.28999323 -4.6709065 -8.591219 7.263974 -2.839783 -4.2918186 -9.286378 -0.97688234 3.521527 2.283884 -0.15435839 10.692493 12.336127 -3.2752898 7.8921275 3.7119513 12.48484 -1.678855 -5.0514245 0.022925243 -7.92666 -4.273879 4.5458455 -5.8609715 4.2150693 7.873973 -6.49657 0.40572572 3.6821601 6.042259 2.8971472 -3.2630153 2.040648 5.3147283 -14.117284 5.9308352 0.6103097 -1.9534094 -15.473695 12.313538 2.3874204 4.908575 -5.8087564 -8.933735 -0.7246673 2.2242188 -0.36092025 -1.6533175 11.4509325 3.4686196 9.394153 -7.755882 -2.8530455 -3.78029 3.0875397 1.5516312 -5.7946124 -1.118326 10.715199 -0.2700477 3.3021696 -2.803752 6.9809785 1.4168643 -13.998909 -1.17327 7.487269 0.36610413 3.4711268 -1.2153035 2.5882213 9.536945 -10.61652 -1.2030022 -1.7041456 -2.4786413 16.234793 -5.1745114 -1.5776644 0.021242507 11.891828 6.885485 10.807402 -0.78974235 -18.753237 -2.3932703 8.31737 -15.7765045 20.145779 10.242183 -7.4447503 12.910998 3.88789 5.123355 -14.09287 13.427008 24.872736 2.779921 10.432835 0.6562141 14.032477 15.245923 -1.1230354 -2.6729445 0.9244283 6.143643 21.800112 -6.0957885 -5.7579865 19.153717 -14.924151 2.035279 13.770256 1.4176658 -19.381496 0.9148686 -2.9996562 6.4422545 18.193142 11.267788 14.686784 -9.348793 -10.709019 0.43680662 -16.16345 -2.5327604 4.931459 -7.4495244 28.749094 7.100089 -10.493342 -3.544393 8.395153 8.071016 10.542151 -4.4714994 -1.4255022 -3.1473875 14.174934 6.1436996 3.925541 4.967524 -7.2801256 0.22010191 -8.515084 -3.4003553 5.7880154 -4.0763264 2.3183258 -5.7954893 2.736267 -5.597213 9.818837 4.763752 4.5823617 1.5569485 -2.4825392 7.4957795 2.941602 -3.7902334 -4.1291723 0.20972794 -3.9877467 -7.564428 6.9446745 12.807029 7.4376044 4.425157 -0.26242238 -4.091423 6.301549 8.676461 3.915422 1.568327 -3.994617 3.1419544 -3.6380544 7.91698 0.24578045 6.0938096 5.7029276 -5.3269577 -4.0495644 -13.339407 -3.2553618 6.061524 -6.204161 -10.519117 -7.912908 -2.4889603 3.8668878 -3.1949272 2.2875051 6.7320757 2.276032 2.6579738 -5.6731224 -1.0651418 11.882743 -2.1439605 -6.6512794 -6.532043 -0.36198688 -5.2413874 -5.359014 -1.6911772 8.202721 -1.3730627 1.4670119 -5.97419 -0.32950187 -3.981347 7.0717344 5.3594494 -0.58442366 5.018617 3.8735147 11.119229 -0.51453453 -15.256178 -5.526159 2.1778998 -6.4904156 -2.8135993 -2.4706805 1.0824473 2.202634 -4.6891766 4.9370546 2.1416547 3.9782848 0.16217235 1.7473408 3.3606558 4.681269 -4.4062424 16.08259 10.504698 1.7305384 -9.589356 2.4274683 5.1739826 2.8412807 -8.641156 -3.401539 2.0196514 6.8834596 -11.380237 -3.2033527 -7.523301 7.8580666 0.2427799 0.8233823 -7.6578608 15.72291 -4.8287325 2.462606 -12.025682 -3.562301 -0.5682261 3.0984778 5.7752504	CDP-4-dehydro-6-deoxy-D-glucose is a CDP-sugar and a secondary alpha-hydroxy ketone. It derives from a CDP-D-glucose. It is a conjugate acid of a CDP-4-dehydro-6-deoxy-D-glucose(2-).
6857680	-0.73755133 5.9055977 2.049625 -3.5939527 -3.9993598 -8.073073 -3.001716 1.4095504 -1.1417325 0.9571008 4.275244 -5.485976 -2.1883063 1.6329529 -0.96004885 -0.06269172 -1.81852 -1.4559795 -8.428244 3.2254274 -6.243507 -5.741585 -2.2435684 -4.5407677 -2.5354927 2.8769834 2.086359 2.6431973 -1.3538966 -5.8217607 0.49597102 -4.7629485 -1.5162569 3.1932514 4.348736 3.3550127 -1.7119427 3.5962493 -2.7613862 4.1714554 -3.8283393 -1.2683587 -1.213589 -1.273009 -2.3571117 1.8199569 -0.0609872 2.938162 -2.6403296 4.7733736 4.910096 1.2761664 1.7624667 1.8628772 3.422739 0.5998495 2.7958264 2.808306 -1.7950696 -1.3968005 0.044947933 -4.3606467 3.7448504 3.6237304 -1.3684734 0.15270616 3.737685 0.27890095 -1.9297242 0.25521916 1.7504934 4.712827 -3.2132304 -0.14913149 -3.9146621 -0.67751336 -3.2174952 0.636828 0.35404742 2.800734 -3.2666295 -3.9758153 -0.13188767 1.2989403 2.2012563 -4.309944 2.672321 4.121527 4.576778 1.1522841 -0.7247478 -3.2774951 -0.9761658 1.2683597 1.1668415 4.224789 0.39918995 1.1600609 -3.134036 0.52554137 3.7813594 -0.13596879 -3.773919 -4.2645473 0.39557785 -3.4965034 -3.5113392 4.4043837 -0.27721557 0.11779858 -1.4286283 -3.961936 -2.618464 -0.6537378 3.6081736 -1.6976838 -2.1410608 1.9041206 2.8438234 2.8259258 2.4780362 1.6872528 -5.4183984 -0.4597633 0.84751016 -2.013914 3.9220278 6.9292917 -2.3881154 0.528123 2.8449764 2.6652124 -4.1474333 2.1873932 5.3983326 -1.0882723 -1.0421495 -1.2630055 7.8993945 -0.4834613 -2.6552703 -0.8183965 0.29055643 3.952676 6.474294 -5.9621897 -0.1803252 2.448356 -0.31120348 0.8324163 0.6554496 0.5175376 -6.6253347 0.8155774 2.1741428 1.420038 4.533568 3.118112 4.2282534 -1.2428122 -3.981927 0.5634845 -0.90901595 -3.4560108 1.6372558 -0.81347066 6.739799 -0.81627035 -1.2359996 3.066918 -0.23143327 4.90455 1.7634184 -2.014622 -2.5082805 0.8911197 6.885453 6.3815346 -2.3104963 -6.4489264 -0.90140593 -1.1363851 -5.4821253 2.3507674 1.4367884 -0.90211356 -0.20236118 0.14567354 3.4651606 2.779579 3.0852404 4.790614 1.0410854 -1.0205151 0.24958329 2.2330992 2.1514096 1.6851352 -0.6661589 -2.0354805 -0.89270556 2.0812361 2.7517455 2.1186156 3.2068853 -0.72529113 -0.7861791 0.29824382 2.5517745 0.89296097 3.9132938 -1.4605448 -0.7604898 1.9772717 -0.42309543 2.5218768 -3.1310854 0.17001112 3.376801 -1.7681127 -0.8916507 0.6662976 0.13568805 3.0667033 -5.1385784 -1.0877287 -1.7033197 2.3093534 -3.674008 3.4242265 0.5274608 2.711215 -1.5446379 0.3555901 3.2446914 -4.1177244 1.8364997 -0.24426937 -3.3047762 -2.1158183 0.41006806 -0.5485218 0.9485808 -1.5345895 6.2173395 0.6662054 -2.4572468 -0.20028639 -1.4657344 2.0423846 4.191902 2.53725 -0.46139237 4.430628 -0.065336645 -1.4457237 2.1867833 -2.443497 -0.53732514 2.3728998 2.2193856 -2.7790995 0.30936602 -0.7664088 -0.15279593 1.7405618 2.3752568 0.3749521 4.6712484 -3.7575853 2.0825293 -0.50531363 -2.819142 0.9708447 6.5698028 5.1555243 -0.007617146 -3.2725215 -0.2839821 0.32028425 -0.7849775 0.4126425 -0.1185326 1.2074604 7.09174 -1.026209 -2.0196052 0.99882716 4.3713417 2.0350702 4.1295314 -0.5325073 6.0493903 -6.590703 -1.5407509 -5.7050653 -3.428945 0.589281 4.198063 2.0741014	L-gulonate is the L-enantiomer of gulonate. It has a role as a human metabolite and a mammalian metabolite. It is a conjugate base of a L-gulonic acid.
70679173	4.8081384 9.617246 3.33775 -14.380418 6.9141498 -12.819389 -4.0949697 11.627625 -9.491861 5.9311147 13.120072 -19.261288 0.7707131 -0.11526272 -2.5485911 -9.083585 -6.5037847 6.947649 -22.334724 1.2717667 -14.566491 -12.49934 -3.423775 -23.363789 -8.917283 16.440731 1.0665097 18.032728 -11.568986 -14.570176 2.1106732 -11.017472 -3.498831 12.427112 15.422715 13.433242 -9.866057 28.61558 -6.8077536 13.627039 -6.6119843 -16.543789 -4.052713 -5.8284626 -22.155455 0.7873377 -0.8775822 4.8119464 -0.6950283 10.959137 16.511715 4.3018494 13.21517 8.281382 13.387784 -14.395155 5.088591 -1.3973062 -2.114819 -9.1869755 -2.5431426 -22.521523 8.497151 24.186943 9.154183 2.722477 1.8161868 -2.8753924 5.138167 -5.16754 -1.5250661 0.96297014 -12.072957 11.553834 -4.295913 2.5057724 -7.574426 10.001306 2.9963837 7.0573783 -13.63117 -3.6297204 -0.34870082 12.512562 3.8382587 -3.780162 11.164489 7.9058805 25.91864 -8.370979 0.42945957 9.939545 11.043115 -3.3074994 -0.6586071 3.2419322 5.310805 1.0787576 8.889211 16.042866 11.754942 10.557606 -8.515358 -2.1457176 -17.087654 5.8470325 0.5807555 1.6285111 7.8971186 20.247158 -13.239894 5.642702 -18.706156 -2.5883155 7.601771 1.5247519 -3.3652973 7.6036468 11.187311 18.646194 23.078579 7.8925633 -18.216091 1.5640355 6.8439465 -32.739525 18.945852 25.803932 1.5935494 13.436549 23.234634 -12.255223 -10.439041 9.377991 13.47786 -4.2404346 8.742567 4.7361374 29.757568 -1.8700751 -13.56827 2.0488396 1.323953 10.952552 24.664232 -29.871847 -6.5318947 22.920061 -17.263533 1.984111 7.927915 -0.8280219 -18.995768 6.5774555 -9.687775 7.5747275 10.293095 21.77603 29.242367 -2.2502346 -17.312279 6.727909 -14.079804 -16.13669 16.03131 0.61066467 12.747684 17.520275 -9.171363 14.144538 9.859137 22.210888 -1.0193983 1.3694029 -5.9023075 -3.654409 31.770458 13.275553 -23.832615 -29.233131 2.778345 3.729017 -10.541173 -0.5277122 15.020675 9.018508 -5.530438 3.28829 9.761022 18.51863 9.317529 26.855867 -5.8295207 -4.5790153 -0.88285375 1.4227116 0.63 13.948503 7.80858 2.208167 -14.176104 -2.191299 7.473132 7.402527 6.727813 -11.822815 1.337928 0.48534483 3.421263 2.9282494 -5.731936 -4.4876695 5.6493263 -14.348239 -3.9502287 2.3124456 -13.077834 1.8714738 18.967089 -6.7265553 -6.96947 9.578328 -9.271569 6.576158 -33.450336 -0.17446385 -10.684726 0.8056187 -11.822178 15.520645 1.7470019 6.550792 -12.478919 -9.51763 5.8455625 -1.4559704 20.898848 0.4362072 -9.667595 1.578711 -1.7997161 -3.7209861 8.090101 -7.537065 11.321681 6.658171 2.4689386 -4.897362 -6.420902 12.927516 10.062913 2.443593 1.1792026 6.0408654 1.118446 -4.9402814 10.243658 -13.865105 -12.441542 -7.035565 6.2005 -10.727591 -1.8528235 -9.043476 15.083193 0.64015853 2.5205076 -11.377293 15.580954 -7.708878 -9.232011 -6.797482 3.4092565 2.7165575 8.189789 20.90352 -6.355987 -10.042183 12.2646675 -8.008946 -7.3639665 -3.7188854 -7.4851046 -1.9731916 19.426231 5.6697407 2.962456 -0.37665194 12.3826065 8.537486 18.78742 6.2855616 13.533422 -6.5170026 7.011961 -17.60009 3.085753 4.385193 9.505242 11.581385	N-henicosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
99207	0.117881015 6.7507014 -3.061529 -4.7919106 -3.8715017 -8.778074 -3.5102046 -0.7118527 1.8496234 1.469914 8.299173 -7.662533 -0.085930794 11.936282 4.784545 0.29264936 10.740409 1.9859912 -14.794728 6.0995855 -0.93560195 -9.63889 1.4155964 -5.628585 0.5552107 -2.2301543 0.33106416 11.84351 -1.5729222 -4.172726 -0.38590676 -1.7512902 2.2308102 7.120058 4.834979 3.4157698 -2.4034626 5.183512 1.0420436 -2.166238 -2.163388 1.4606098 0.49260667 -9.884557 1.7360862 -2.7404394 5.7691154 -3.8214397 1.7757661 7.916528 8.812091 -1.2480243 3.9975233 6.270756 -1.0775645 5.3778405 -6.8222566 -3.2480028 -4.3340225 -3.179968 -2.1467283 -3.1831386 -4.383503 7.4459105 -2.8818877 -2.2365923 3.0622253 6.7340093 -3.4610157 7.1257496 2.634037 -1.5972815 -3.8679006 -0.25988227 -1.0591112 -6.95076 -8.851402 14.211155 10.680216 11.677791 -2.250852 -6.3691287 -1.6435646 3.870935 0.9467517 -3.4284365 -0.67927516 -5.8125386 12.211699 -5.0905466 0.27434346 -3.1078365 -2.6534145 1.957063 -0.33989662 5.8360267 3.038101 2.1290936 -4.2284703 -0.8583632 3.2184572 -10.861678 -12.252479 -2.4099588 8.550282 1.2828707 -1.7789309 -4.3586354 -1.159043 0.77156556 -6.11506 -2.7313113 -1.7770648 -0.7867532 10.36124 -4.3372345 0.5699353 -2.2364862 4.399499 7.4719143 6.160506 0.83826977 -8.728093 -2.5616648 10.581513 -9.623945 8.8122835 4.207918 -4.877827 5.2423787 4.5546436 1.1185327 -12.989382 2.6265376 15.305007 7.6179194 1.3072431 -1.8497401 7.8628883 12.213733 -5.567398 -2.5422273 -5.698553 3.530079 11.509589 -7.0122757 -6.330964 3.8639266 -8.310207 2.3274317 8.965716 -1.9681053 -19.882967 5.2093897 -3.0293872 2.4435792 9.583007 3.8146605 -0.7762009 -9.11645 -6.2815943 2.2335832 -3.2881777 -2.629159 5.4514647 -6.218773 18.213457 7.139213 -6.8965406 -6.277926 -0.5877581 4.5127354 6.9486184 -2.8136919 -0.93385637 -1.3568647 6.341879 3.0569863 -3.0844963 5.2416005 1.742569 -1.935521 -10.617504 -3.4915178 2.9173155 -4.560656 -8.861274 6.7004576 1.2789986 1.0623121 2.8719025 4.412737 2.1046066 -1.1372848 -7.2606025 -1.0431197 7.8219724 -3.3306055 0.004326258 1.5188406 1.9487534 -9.331277 2.9428408 6.751566 1.7211878 0.23540802 0.90390694 -1.5790224 6.402415 4.126347 0.16290247 8.662464 -0.8693409 -2.069393 3.9382715 1.0497082 -1.2540678 3.7344773 1.0083722 -1.7244008 2.4273033 -7.6408186 -2.4513571 2.6052647 -8.351587 -4.318188 4.51175 -3.3160157 2.569751 -4.799842 8.311405 8.550063 2.9067283 -2.4963984 -3.6748972 1.1499584 -1.373135 -1.226965 -1.0238696 -6.858937 -1.0761 -7.4569454 -7.803717 0.41465086 0.94168895 -5.448289 2.723364 -0.6493577 -1.8887 -1.5907236 3.337987 5.380232 1.6045498 1.2058893 0.15676484 0.31884757 4.1124516 -8.077605 2.8057768 -4.416174 -1.8451076 -8.365143 -6.934516 1.7013352 -4.2149725 0.6332211 3.6126864 1.8983079 3.099223 2.4707198 4.8517637 -2.9083905 0.79811823 13.469915 10.376284 0.07455194 3.9935133 3.7962928 2.5006173 -3.5212605 -14.719524 -7.9570208 -7.6327043 7.085946 7.5717998 -7.652759 2.225194 -1.639762 9.556839 1.7693852 1.1423936 -1.4149687 13.405884 -0.9805905 1.8304522 -10.085324 6.673477 -3.1110814 4.8510585 9.292506	Epsilon-rhodomycinone is a carboxylic ester that is the methyl ester of (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It is a tetracenomycin, a polyphenol, a carbopolycyclic compound, a member of tetracenequinones and a methyl ester.
71718795	0.6022942 13.974408 3.0534487 -5.625235 -2.0009713 -23.584873 -6.4044657 -1.3758389 10.309674 5.6532598 10.980831 -10.380335 -6.5964184 20.159246 10.359937 -0.19083035 14.016147 -4.2374606 -32.467358 15.630384 -5.8084188 -20.607847 -11.82261 -8.035643 -11.042413 1.76425 -0.7065667 18.100405 -0.60088277 -5.8482876 5.5702786 -2.920054 7.252899 11.982371 16.81186 0.28453243 -4.7507186 13.9899845 -2.8338566 -6.2892075 -13.126005 6.705631 2.4176579 -7.9833093 2.9020724 -6.030854 6.507026 -1.095897 -0.80135536 21.120474 12.346658 -7.4398217 10.251054 3.370781 9.237306 8.921191 -12.422057 7.9635916 -7.6777844 -2.4933968 1.5727437 -9.553972 -6.654021 15.602257 -3.4368458 -6.0883937 5.201391 6.773294 -0.7604677 -3.6425796 -0.79184914 2.2738943 -7.1306124 5.6760044 2.2781718 -8.104612 -20.552454 25.10642 8.045695 10.388011 -6.451458 -9.218995 -2.6062374 3.0311072 3.6240613 -6.9063697 5.283827 -4.14516 21.670166 -10.306911 0.5935883 -5.572302 -3.9694138 0.69585645 -2.9027004 0.6756271 7.3903236 4.778057 -4.6210113 -1.6072232 9.718906 -12.3995285 -19.657965 -2.171869 16.413952 8.2491865 -1.5236943 -9.5699415 1.6285789 7.5444784 -9.953178 3.4991622 3.0666814 -3.2818344 26.512756 -12.313508 -3.8962421 -0.4070762 11.706379 13.260222 11.61836 4.807336 -17.01181 -4.4563293 15.690394 -28.964273 18.224741 11.904182 -14.541097 9.998747 -1.0861896 2.7664442 -19.525948 12.167998 31.795435 13.996336 6.5908694 -4.8509116 17.016573 20.297155 -9.727886 0.46619108 0.99915755 5.554787 24.39885 -15.05539 -11.358162 14.033502 -15.868276 3.1466284 14.1355095 2.0982015 -21.18772 5.8207526 -4.562313 10.476206 21.046415 9.36808 15.20907 -12.694039 -17.662313 1.3785559 -8.031856 -5.383058 9.357529 -3.7183049 37.69717 11.515838 -13.655017 -6.047482 6.9986434 13.467612 11.548658 -7.116669 -3.4881704 -1.8291041 13.180111 9.84439 -8.491412 3.9857051 -9.308796 0.13750252 -22.69976 -3.3348074 6.4239464 -4.0680547 -2.4787567 -2.3190887 2.1333342 -0.43109813 8.031691 4.099393 2.8536758 5.4479628 -3.2209208 4.3050184 9.76951 -3.378056 1.4108785 2.6776137 4.4858365 -7.6997433 7.8502893 16.809011 8.313323 -1.351718 -2.370977 0.44889244 4.628038 10.832965 0.21893767 0.6082121 -7.934775 -11.766504 -0.4022005 7.4925513 -0.14805661 4.2664447 3.9696903 -4.9592786 3.9385042 -12.560934 -5.1999927 7.277125 -7.9946685 -12.899471 -3.1266162 0.4460932 6.9301524 -0.68792725 6.103893 9.071925 7.372398 0.40766597 -6.754046 0.07498166 4.3105335 1.9023387 -14.301091 -10.402325 -2.4848871 -9.2737055 -9.995321 -0.65541816 8.450967 -2.0034397 0.8761083 -4.733538 -4.054983 -3.629575 3.3505213 8.66142 -2.3208735 6.972202 1.170088 6.466107 2.6881337 -19.046621 -3.1566103 0.2846676 -10.790438 -10.729542 -2.5750628 2.3006034 -5.1795244 -5.6745987 4.0683036 3.0879273 6.988075 0.6809964 6.319137 -4.5673084 -1.1263591 13.117367 23.222853 10.109431 4.120863 1.7422411 5.033267 4.940927 -13.103595 -13.100441 -7.7954936 10.060286 13.207601 -15.340815 -5.127529 -5.150584 20.607307 6.3373547 3.0749516 -5.811255 28.610237 -0.6851439 5.0146117 -20.196714 2.1742022 -9.119908 11.110399 11.188647	Viscumneoside V is a viscumneoside that is viscumneoside III in which the primary hydroxy group of the beta-D-apiofuranosyl moiety has itself been converted to the corresponding beta-D-apiofuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a flavanone glycoside and a beta-D-glucoside. It derives from a viscumneoside III, a homoeriodictyol and a beta-D-apiose.
49830468	-2.320006 7.5718675 -4.013604 -5.218293 3.7183797 -5.476713 -9.240011 6.16251 -5.7771688 4.3745723 6.1703362 -7.1659966 1.9978938 9.480002 5.7376924 -4.460939 4.05301 0.82344043 -11.307508 6.3873677 -6.5081873 -1.8045967 -2.4952118 -9.108779 -0.9473658 0.75250506 -0.83629596 6.3934054 -3.0824878 -8.929332 -0.89719105 1.9672359 2.369154 5.914338 1.7235329 5.0415645 3.212445 6.3593082 1.132831 -0.86439735 -2.064102 1.9698509 2.1203818 -3.7731466 -4.220341 -1.4770466 9.137474 -5.6203127 0.37971225 3.0916994 6.948408 -1.7549871 6.0590873 4.497309 -0.65512 -1.4565426 -1.0429815 -5.6364703 -6.5005956 -1.3157412 -3.004994 -0.35451627 1.6358329 5.7831135 -3.6490216 2.2203608 -3.1920047 -1.6527525 -2.3075678 3.934163 -0.52380884 2.7087526 -5.8775387 0.89562017 -4.0144897 1.1573554 -4.536142 5.629513 9.010142 8.946528 0.9345039 -3.2793837 2.9493632 2.916492 -1.6230341 0.6686375 4.479363 -0.04567781 8.568627 -4.736508 -4.5533247 -6.0315394 -0.68308496 0.5818524 1.0609822 1.4255631 -1.7572399 -1.3358924 -4.325658 1.311823 -3.2049189 -5.126672 -5.50689 -3.3605027 4.1282644 1.4733224 1.6677356 -5.0992446 -0.63824284 5.217887 -5.616695 -4.5303755 -8.662752 -4.7715445 7.890199 -6.3651867 4.4918375 4.714617 1.3256097 9.293129 4.6079803 -2.2976909 -8.087603 -0.16129781 11.647741 -9.632888 10.199943 7.8931994 1.0622492 3.8301635 9.482341 -0.8900292 -12.191743 5.7669525 10.959816 3.6056106 -2.6637955 -7.5204687 5.4545383 7.038013 -4.0005755 -0.65093356 0.24889849 6.214149 10.4464855 -7.9836206 -1.9110031 3.6125789 -11.406037 3.5626457 11.796605 -5.4246826 -14.991607 3.142001 -3.9115007 -3.8020787 3.646648 1.3462818 4.51292 -11.61147 -2.6167977 -0.8221935 -10.460433 -2.921467 5.6517153 -6.6271157 13.305381 6.0009623 -1.2310799 -0.85003424 -0.7683394 -3.9585114 10.126848 -0.17067721 6.3654346 -5.8708744 5.490414 0.5145695 -7.8322563 1.0457269 10.10199 -2.3468254 -3.6034274 -0.6308648 8.058088 -0.7790579 -8.575205 6.565491 -4.393451 -0.29594553 13.690938 -3.4765692 -1.7923825 -3.9726043 -4.169839 -2.6743376 1.1295457 -0.5893675 -0.041383825 -0.92738885 4.4434023 -11.335941 1.5575863 0.6464549 -1.0617127 2.7898161 1.5797155 -1.0206237 7.0948515 4.0795503 -0.6335753 11.527238 6.491592 5.0165863 8.814458 5.027629 -3.237364 6.037278 -3.166224 -2.157837 2.3135185 -13.189963 -8.313349 -3.6553655 -10.552404 0.54812807 9.411897 -6.1303744 1.5122992 -4.7842145 -0.28135657 8.608182 1.5182929 -4.372349 -2.231684 3.6864188 -1.5484055 1.0335716 2.7065797 0.2897282 3.3198102 -6.5985928 -5.8734255 -0.8841574 -1.8699841 -3.526642 5.981183 1.2327859 -5.8374047 2.8568697 5.480683 5.3560705 7.12231 -1.0057135 -6.2497044 0.12944546 7.373767 -7.6675253 1.3085866 -9.909808 0.23995537 -2.5492163 -9.342953 5.4992795 -8.143537 0.31957418 -2.3979857 1.2363917 2.6466002 6.428589 0.8822037 -0.7204351 3.8146007 11.497615 15.410947 -8.090124 2.4742954 4.498308 -1.1335269 -3.04506 -8.752742 -9.267652 -4.446669 7.8306265 3.7537668 -3.88327 6.797833 -2.2901328 6.021865 -2.049136 4.091229 0.005204238 9.280971 -3.8827722 2.8851137 -7.0814176 3.481162 5.3213224 2.3426757 2.8481781	N-[5-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-indazol-3-yl]-N(2),N(2)-dimethylglycinamide is a member of the class of indazoles that is 1H-indazole which is substituted by a (N,N-dimethylglycyl)nitrilo group and a 1-benzyl-1H-1,2,3-triazol-4-yl group at positions 3 and 5, respectively. It is a GSK-3beta, CDK1, CDK2, CSNK1G2 and CLK4 kinase inhibitor. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of indazoles, a member of triazoles, a secondary carboxamide, a tertiary amino compound and a member of benzenes.
21119850	0.9333874 7.47937 -0.46584952 -8.649881 -2.2899122 -10.421673 -5.0940194 4.013156 -6.4563026 2.409981 4.999465 -15.254133 -1.5040519 3.1689875 -1.8789754 -3.222281 -4.094055 -1.8776395 -14.070262 3.673377 -11.60958 -7.9740863 -1.9535536 -11.155028 -6.1538835 4.897858 2.96878 9.541446 -5.135822 -8.7410965 2.9935842 -6.7962537 -5.685733 7.651157 9.461274 5.76471 -3.6157405 7.2681684 -6.9599495 6.253568 -3.0407205 -6.2637253 -3.5157337 -3.6084225 -10.604923 -0.14470127 -1.9956234 4.681459 -0.19917735 10.817675 7.3723407 3.1429856 3.068504 4.36349 4.385104 -2.5945106 6.757191 2.8077412 -1.8102098 -6.126091 -1.5891336 -14.341875 9.074843 14.249483 1.7195309 0.6987683 5.9847836 0.7818527 -1.6449354 -0.33035186 0.5107551 5.494545 -8.347236 2.8891823 -4.828111 1.4932672 -3.2223969 6.149317 3.5966322 6.7708993 -8.22062 0.2970199 1.3330383 6.9003425 4.2667665 -7.6037893 6.5296187 3.592207 15.559533 -2.0684557 -1.2169054 -1.1272581 0.89472824 -1.4134644 2.228402 7.972878 -1.9033978 2.9405584 -1.8842542 5.4464345 6.2965026 3.1136131 -5.454817 -5.543703 -1.6799015 -0.9504974 -5.2244353 7.5816736 -2.0097628 5.691499 -4.93892 -4.835024 -10.468323 -0.807722 2.8304565 -2.0308306 -2.4199793 6.82735 5.887919 8.888002 6.980925 5.34649 -8.584631 2.4599693 0.786891 -8.597906 9.605017 13.864093 -4.3483915 0.8394324 13.137591 -1.5576274 -7.386161 4.6379967 6.828609 -5.615438 -2.6110022 2.3138196 14.937521 -3.5026445 -7.5925775 -2.1842086 -2.0528076 5.7998033 9.849417 -15.3206835 -1.5373349 5.3562646 -5.7845697 1.4381741 -0.49176702 -1.9083761 -13.420076 7.4649158 0.47272596 -0.17958751 5.395482 10.228288 10.399529 -2.0614648 -7.0276136 2.0118186 -3.3321931 -9.853511 4.498007 0.7357289 10.337326 3.2904685 -2.1023507 4.5637817 -1.0239954 13.468069 -0.14602435 -0.050883174 -5.612452 -1.5810037 14.058997 10.856164 -12.374897 -18.563591 1.4185064 0.08625966 -7.5235662 3.1535287 8.567796 3.4531894 -2.4178762 2.633522 8.338877 11.171824 3.2765896 12.446611 -2.5606484 -4.2838073 2.665139 1.4260123 2.277551 4.8133636 2.1548023 -0.11299979 -1.0122036 1.9662367 4.0374355 3.6515465 4.4760666 -4.9203286 -0.47920853 -1.380507 4.6046915 0.8290514 4.101301 -2.7199335 0.7304699 -1.887584 -4.075459 4.008041 -4.838046 -0.38377827 6.990416 -4.8820214 -3.1542962 1.7448376 -1.2141902 4.8394647 -17.870087 0.8194322 -6.684466 4.060134 -7.0998654 9.666273 1.8368059 4.4407706 -3.7594235 -4.9294844 9.114291 -3.568308 8.704012 -0.250648 -6.1294255 -3.5560355 -2.4676545 1.5244858 5.34713 -4.1604366 10.129544 3.4059148 -4.499945 -4.186512 -5.236059 3.990416 6.967242 3.158426 0.18892428 7.000551 -1.3650924 -3.477475 5.711463 -3.0998678 -3.7730808 3.2790313 3.8586996 -4.316738 -1.1345739 -2.193324 5.6032586 5.0592957 4.206319 -2.1001208 8.669874 -4.201794 1.3313744 -6.049543 -5.9426847 -0.8641496 9.521626 6.8683186 -0.97457826 -2.2913046 4.2532263 -2.732082 -6.319581 1.7995169 -0.7397947 3.751968 13.127875 1.2436396 -3.4965625 1.4958235 7.309509 2.7220032 7.173237 2.4429862 9.853277 -10.651987 -3.38944 -13.9054365 -0.64174855 2.4248583 2.5162055 5.2551847	(2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol is a pentol that is (3S,5R,10R,12S,14S,15R,16R)-12,16-dimethylicosane-3,5,10,14,15-pentol in which the pro-S hydrogen at position 2 is substituted by an amino group. It results from hydrolysis of the O-acyl bonds of fumonisin B1. It is a pentol and a primary amino compound. It is a conjugate base of a (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol(1+).
25010756	-0.23755246 0.5436884 -0.010292124 -1.0017858 1.5764002 -1.6673082 -1.7224822 0.33982578 -3.387215 3.8035862 1.9953595 -3.4930596 1.590237 0.64839125 1.490524 -0.44219813 1.0810256 -0.16396101 -5.090409 1.1550785 -2.0214155 -0.60940075 -1.0248055 -5.7394986 -1.3335998 3.3652873 -0.023762405 4.789626 -3.0805998 -3.3133554 -1.5209982 -0.57034236 0.057372104 3.6752656 3.3861687 1.808233 -4.2546334 4.5098333 0.4751761 2.9176552 0.25918782 -2.9505844 -0.7833918 2.7458785 -3.3950398 -0.5571831 0.8645943 -0.36029056 -0.8072039 1.8369445 1.9897916 0.24574035 2.878387 2.216965 3.238126 -2.4452922 -0.83440566 0.69042176 0.17238855 -1.615404 -0.7366377 -4.431992 0.7684662 5.3411713 0.44082054 0.028787792 -1.0527394 0.16340132 -1.0603095 -0.49251273 1.0090606 0.19321492 -2.7803845 1.4945983 -0.87496954 -0.41055545 -2.013307 -0.08465126 0.70315486 -0.032593593 -2.6230845 0.21039274 -0.6308878 4.027116 0.0100034885 -0.7413291 -0.25415543 0.4610576 3.0282638 -1.5417345 0.045371473 2.9811192 2.060186 0.71675265 -0.08866439 -1.5457262 -0.41867822 -1.5731155 2.2914178 2.670693 1.1852403 2.7012467 -0.89055854 0.36619174 -1.0326973 1.2862467 1.0953906 1.4096236 1.2567397 4.065126 -2.5314481 1.8680413 -4.416765 -1.1576374 -1.2000049 -1.815711 -0.67817825 0.92349535 2.5221229 3.535413 2.981009 1.4980129 -0.4531016 -0.6135473 2.2799835 -4.6428304 3.792009 3.2071054 -0.740837 2.8652697 3.457646 -2.3394842 -1.1141992 2.9147875 0.2205235 -2.1226473 0.38049462 -0.04282449 4.121476 1.0055122 -2.6021721 0.27676862 1.4699547 3.1018043 5.3720307 -3.4306443 -1.8648957 3.9955943 -4.9660416 0.43936232 -0.13796613 -0.614599 -2.2097065 1.2589574 -1.4544284 -0.30167922 -0.28827268 3.3359017 5.4690666 -1.4384712 -4.764908 1.6918085 -1.7066228 -2.494018 3.3371356 0.424721 1.8531998 4.4427323 -1.175308 1.4137971 0.08515178 2.5634823 -0.557338 0.61222994 0.05786454 -0.52629495 5.788948 1.9175177 -4.0875545 -4.510471 1.4339073 0.08251454 -0.64646363 -0.8520689 3.2857578 2.05254 -2.5421684 -2.1335988 2.0831568 2.7165809 2.860735 3.7489119 -0.29525423 -1.4421897 -1.7646235 2.043329 -0.1676749 1.1858325 3.1955547 -0.67607325 -2.0100741 -2.1173773 1.539667 1.291245 -0.54129016 -2.4225597 -0.013156526 -0.82632446 1.5415394 -0.88302845 -2.9541607 1.5601501 2.499799 -2.476494 2.2442012 1.0702122 -2.2252882 0.23330311 2.2405372 -1.8697916 -1.3483511 1.772395 -0.8622486 1.2371343 -7.6769137 1.5641297 -0.6056311 -1.5088835 -1.8445976 2.0764287 0.6782149 0.8914385 -1.790488 -1.5252433 -0.33635846 0.562555 2.4320903 -0.7147032 -0.7332727 -0.3961277 0.7817679 -1.5926194 2.4896932 -1.5095558 -0.023379184 0.7827129 2.841213 -2.312928 -1.4179806 3.7320943 1.9499046 0.1734592 -0.049959183 1.5878342 0.27711362 -0.42950544 3.8048558 -4.8552737 -2.6748242 -1.4876163 1.5941384 -2.517554 -3.6335745 -3.2989793 0.6486545 0.70982826 2.4662309 -0.4250665 4.3049407 0.13207585 -2.3898768 -2.1890254 2.22617 3.6409242 1.1735724 1.8336358 -0.25465786 -0.44509882 2.1206899 -3.14919 -2.8357525 -1.4029175 -2.4885585 -0.0074025095 3.76658 1.3751452 1.2985396 0.061928287 2.715494 2.917806 3.7953568 0.95383567 1.5791593 -0.50808376 1.7187437 -1.2976722 1.6752945 1.8346376 2.2891896 0.07234785	(E)-6-(methylsulfanyl)hexanal oxime is a 6-methylthiohexanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and a 6-(methylsulfanyl)hexanal oxime.
53480952	5.549609 13.99218 2.1728578 -6.165469 1.0491278 -9.475336 -6.8858128 4.515303 -8.311026 8.742771 14.552603 -7.727221 3.3315022 1.1919471 0.8010807 -3.6650963 5.427592 7.5932055 -17.278854 4.546917 -4.1317787 -3.7657487 -1.6905978 -11.607115 -8.408529 6.2725134 0.90076 13.971209 -6.9371104 -8.264072 0.6866646 -6.171521 -5.0030494 6.780867 16.683786 8.200829 -1.3010353 14.32475 -1.6266541 4.978082 -0.19149849 -8.571161 -4.346258 -4.731485 -12.805483 2.7248516 0.061650246 3.8220327 -2.814427 6.8023953 11.814481 5.8302073 8.9210005 7.1833744 5.9514318 -8.255929 -0.36845604 0.55874985 -2.2312984 -7.950624 -0.38241118 -12.337082 3.4312727 16.730324 3.3738053 1.216043 3.7537014 -1.8675737 7.4572897 -6.777034 4.0742683 0.33883998 -8.2941885 4.616546 -2.13629 4.5043635 -6.646731 11.788299 5.4035144 5.0993104 -6.4957995 -0.18269326 2.2168272 11.399658 2.2169573 -1.2912738 2.9269667 3.287226 17.096203 -10.604743 1.276214 3.9480572 9.186863 -3.0898511 -4.354525 -0.6109891 2.89598 -1.2211475 5.8009667 6.6540008 8.161485 4.3930125 -7.482755 -2.1339567 -10.1715975 4.3774686 0.99862295 0.04529746 5.5078354 12.070768 -7.3623614 0.23297596 -14.444357 -4.245867 2.531301 2.2980623 -9.331954 7.235517 8.499525 10.273598 17.119827 1.7386303 -4.2595816 0.99595565 10.788952 -23.499565 14.80165 17.761227 -4.469408 14.990902 13.824817 -8.4041605 -7.109873 7.186591 13.725398 -4.338394 5.3473744 2.1366136 17.59834 6.3782334 -4.7518215 -0.724442 1.6059471 6.7549353 15.002616 -20.47648 -4.731691 17.494068 -13.534537 0.777526 3.5621417 -0.093929395 -13.324892 2.6258693 -5.2461205 5.2934566 6.1808624 15.202863 20.288237 -5.155497 -14.829697 5.087723 -7.3618755 -7.019695 12.63372 -0.31950247 9.056789 11.976193 -7.141414 7.4832697 4.2657356 11.19991 1.3252861 1.5554979 -1.6026516 0.11963914 19.130287 5.8577123 -8.998556 -9.209791 -0.14250982 3.0409954 -6.616675 -0.8864406 10.896778 4.2727056 -1.7879866 -1.4639721 6.0557466 7.927525 3.91566 15.728878 1.0729126 -2.2819996 1.7382581 6.4095078 6.7300906 5.8629613 4.4764547 2.8289688 -5.307555 -0.29025912 5.329901 3.4887109 6.057432 -5.4637723 -0.14456707 -4.2429943 2.7625728 0.65099955 -4.2919865 1.4271793 7.297541 -10.919422 1.5593596 -1.0440855 -0.9148079 -5.647929 11.2194805 -4.4950557 -5.4666204 9.331718 -7.0777817 6.3110595 -22.403215 2.530237 -10.933811 -0.6480165 -5.7912292 6.378977 5.6142244 4.8346405 -3.5089805 -7.427632 3.0753992 1.1202607 16.137989 -3.149671 -10.086794 -6.647113 -1.1484989 -0.84197396 3.8957841 -4.3445034 4.5645204 4.203233 -2.4954522 -0.90193003 -2.951371 13.994713 10.634883 2.246671 -0.14858744 1.4750661 4.398501 -5.3163676 9.949964 -9.424725 -9.872733 -5.3545628 5.757471 -6.738876 -3.474122 -6.6984935 7.683507 -0.22294249 7.202915 -4.969454 10.191898 -5.150613 -6.1327577 -0.5979181 1.7393706 -1.1019748 3.4176788 18.706635 -2.8847709 -5.209641 9.613781 -3.3476865 -4.9088836 2.615835 -6.0253158 0.8899814 11.759073 5.227605 2.9480453 -5.7611713 8.706846 6.6359973 7.5232763 0.32013047 9.042612 -3.2999103 7.0083127 -4.9326596 0.7860041 2.0772955 2.3115737 5.2515373	Lysophosphatidylethanolamine (20:4(8Z,11Z,14Z,17Z)/0:0) is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 8Z,11Z,14Z,17Z-eicosapentaenoyl (omega-3-arachidonoyl). It has a role as a metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.
25126798	1.1627393 6.6245613 -1.581674 -2.2932444 1.2651912 -3.0875552 -9.735956 4.0005636 -1.1540968 3.6457145 3.9572322 -5.709015 1.6176125 9.026114 1.8137983 -1.024686 4.510452 2.6387422 -10.492776 5.529891 -5.239174 1.3697689 -6.2573843 -4.6820445 -4.620547 0.29850146 -1.6763067 8.253662 -2.3193343 -5.375701 1.8363972 2.3761296 2.5654209 4.1558647 5.8145003 -0.33599988 3.8072214 3.402331 2.0242968 -2.6405864 -2.9333737 0.51106346 2.2059484 -1.355475 -3.944033 -1.5494684 7.200311 -3.1585522 -1.719038 0.51309055 6.452641 -0.5901856 2.8340976 3.011257 -2.3407624 -1.0613235 0.18080825 -2.9529178 -4.75599 -3.37711 -1.1960875 -4.008958 0.91014105 5.1713824 -1.9540944 1.4690422 -2.1338913 0.43296593 0.20438394 2.7939296 -2.2860582 3.3544586 -2.853922 -2.7413516 -3.7958655 1.7774317 -3.607063 6.3576045 5.843126 8.665011 -0.14669803 -1.5152549 2.854456 8.007462 -2.4884658 -1.8473555 6.0765142 -2.4622052 9.657289 -4.8122997 -3.5122674 -7.900175 -1.6989555 -0.3653337 -0.46418452 3.5167327 -1.5005704 -1.5718974 -5.2931705 1.8796295 -0.77188957 -3.013361 -5.028196 -1.2184786 4.7049594 -0.19282807 1.6534799 -2.0994446 -3.3760812 6.92958 -2.2781892 -2.0348372 -1.3341936 -3.6433978 8.627276 -4.7337427 3.4097424 2.8877988 6.237185 7.726011 3.48439 -2.73213 -8.307543 -0.05641017 8.299344 -5.3764634 10.536189 4.2718062 2.0653684 4.1754813 6.124371 0.5308641 -9.919889 4.4228673 10.619778 1.4373964 0.32003802 -5.5167017 5.196748 8.106124 -0.4433043 0.3431198 4.3139625 6.3668785 6.38022 -6.126579 -5.0042048 7.00058 -8.606284 2.157273 5.3717213 -0.9801539 -9.677814 1.7398882 -0.81537014 -1.9599775 3.6732688 3.6021395 2.9120994 -6.122471 -0.21117121 0.035792425 -7.821928 -2.4189968 0.3656525 -9.541983 10.339596 2.5363646 1.2332678 -2.1125395 -5.086732 -4.1899934 8.365885 -5.357917 3.258206 -3.431219 -0.01332625 -1.444504 -2.9293048 -0.3914088 5.864339 -1.0602366 0.56828994 -2.1159475 8.099543 -1.8445714 -3.9068606 2.6368124 -1.8284603 0.17210823 13.965191 0.78304225 -1.6853367 -4.492931 -4.013222 -0.89442205 -1.0808284 -2.2976308 1.3981627 -1.4027541 7.6269307 -5.7698545 3.6764436 2.1592076 1.1113018 5.7507906 1.2505566 -1.9736466 6.739897 5.4489074 0.8846352 7.3857193 3.1764407 5.769028 6.887528 5.363133 -0.81952226 4.553899 -1.8090969 -0.27143568 4.8844247 -12.425407 -4.9582915 -5.3028674 -6.0172315 -0.4909199 2.8774574 -6.2275677 1.9942228 -1.3334355 -5.003805 5.985759 2.0637245 -1.2159758 -0.34211725 2.4505353 -0.29115865 2.3960934 2.9245284 -0.9313828 1.6289192 -9.3096895 -6.17208 0.044500533 -0.52124727 -1.2729055 4.9787903 0.7388985 -5.40314 -0.056035638 3.7198408 3.7864861 8.88848 0.7103269 -4.5924053 4.0512514 4.234948 -9.901723 1.1787888 -6.3145385 -4.654598 0.1325502 -6.6212626 2.7582798 -6.2550616 -2.6126595 -1.0708905 -0.039464954 3.2466981 3.3005195 1.8800693 0.08709623 0.03499952 9.527702 13.638097 -6.612579 2.464239 1.9623833 -3.4392118 -3.9314747 -4.205641 -7.990608 -5.4767976 4.289549 3.1468651 -6.2968903 -1.3781791 -3.1245823 2.7949674 -1.4177316 3.8905768 2.192682 6.622902 -3.5085943 0.91779655 -6.094788 0.11213288 2.6216228 0.5065439 3.64487	Ruxolitinib is a pyrazole substituted at position 1 by a 2-cyano-1-cyclopentylethyl group and at position 3 by a pyrrolo[2,3-d]pyrimidin-4-yl group. Used as the phosphate salt for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has a role as an antineoplastic agent and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a nitrile, a pyrrolopyrimidine and a member of pyrazoles.
86583378	4.580588 12.22692 3.5880585 -7.8176622 1.3714411 -9.695205 -3.708696 7.334936 -3.653879 5.8196115 9.58528 -8.36476 0.9664378 -1.8310325 -0.8439151 -3.914493 1.3886731 6.298464 -15.796881 3.0557964 -7.5732923 -5.9471903 -2.0417314 -13.834554 -6.741861 6.445311 1.0967883 11.4288225 -7.387135 -8.254602 1.1725513 -5.7597113 -3.8566282 7.925376 12.128741 7.909213 -3.5020719 16.229298 -3.1935394 5.0213165 -3.408198 -6.821582 -3.2550945 -5.9023037 -12.39768 1.5291579 -1.0058864 4.9845257 -1.3885736 8.493447 10.870065 4.858312 7.9725 6.509794 7.4711375 -8.514383 1.8238602 0.5101355 -2.30225 -6.7425036 -0.5583801 -13.96141 4.882014 16.816027 4.7410073 0.30925488 2.8583353 -3.5055995 6.830496 -1.1778293 0.86610305 1.3946505 -8.448046 7.0566673 -3.2764015 2.3928895 -5.5245337 9.734009 3.5376492 4.2616224 -8.114679 -2.1539726 1.3944604 7.6363363 1.8926872 -1.7135448 7.225736 6.5052185 17.380148 -8.129056 1.5069937 4.518433 7.2452335 -2.124007 -0.8284945 0.7949006 4.46586 -1.2283431 7.1620135 6.756079 8.814476 5.5679617 -8.049985 -3.1995203 -9.403197 3.3034878 0.4964238 1.9480997 4.1574597 11.054045 -6.337516 1.7316042 -11.681019 -2.4193265 3.9279332 0.13803682 -6.4649296 4.8903985 8.1009655 9.714914 14.520839 4.3248177 -10.329118 -0.656986 6.6463575 -18.657389 11.826756 15.747322 -1.4919217 10.868216 13.067834 -5.606194 -7.5076256 7.2799754 13.178043 -3.6234295 4.5439386 3.68115 18.916815 2.824098 -8.0836735 -0.50113136 -0.6781366 6.852745 16.83761 -20.346004 -4.145992 16.00625 -12.486052 2.7141354 5.3213177 0.82984823 -12.807031 3.377312 -5.141959 5.653184 9.587211 16.077417 20.178825 -3.5594215 -14.444775 2.6661286 -8.745939 -8.355942 10.466941 -0.5587731 12.447874 9.456395 -8.32172 8.928414 6.7850986 12.280263 1.1424613 -0.69263613 -4.338534 -0.78309786 19.765785 8.059604 -10.8416 -13.368565 -0.26407415 1.3772091 -7.6946626 1.8790076 9.460421 5.228192 -0.25273645 0.69261134 6.5886054 8.505458 3.2169578 16.927563 -1.6459087 -1.299872 0.48404837 3.4293928 4.3403664 6.6581326 2.87468 1.7394273 -8.243706 -1.2586535 5.9593987 6.253578 4.699357 -6.4346194 -0.26380554 -1.1066718 1.6361873 3.522692 -2.8104331 -0.5733939 4.4109545 -9.4128475 -1.5812287 0.12389663 -6.189066 -1.2578211 14.4868355 -5.173989 -5.066508 6.8425717 -5.275503 8.058787 -22.332842 0.4835708 -7.8050313 2.9582448 -6.1440473 7.3727956 2.8347075 5.1524415 -5.21444 -6.747728 2.1524997 -1.065934 15.376396 -1.0352004 -8.638799 -3.1869771 -0.15342195 -2.1576319 4.641135 -5.4314375 8.569331 3.807199 -1.0279408 -2.9511735 -2.9502547 10.489088 8.424395 0.84445083 -0.10465184 1.6587504 2.257226 -4.229443 7.7924633 -11.825094 -7.771326 -2.607886 2.9697175 -7.534366 -0.082677364 -5.74398 8.167478 -0.8768417 2.8561096 -6.295261 9.6387615 -6.5093274 -3.8735125 -1.8361752 0.74452925 -1.1166434 6.774716 17.827353 -4.8423867 -9.276642 8.748243 -2.6445024 -3.891442 -0.8159231 -5.081666 -1.7178065 12.720077 1.9786682 2.0712326 -2.9782643 9.162596 5.4092255 9.634694 0.23593442 10.573902 -3.9180937 5.37372 -9.389693 1.6645979 0.80888784 5.5665135 7.414058	1-oleoyl-sn-glycero-3-phosphoglycerol is a 1-acyl-sn-glycero-3-phosphoglycerol in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phosphoglycerol(1-).
245469	3.6374831 5.5912933 -3.0087194 -1.011348 -3.9485075 -4.0479884 -6.7550898 -1.3735348 2.2078166 7.714322 6.481666 -5.0261326 -2.1905227 12.554543 2.452879 1.8577881 10.000946 -1.2928216 -9.43448 5.483067 -5.19651 -9.308907 -8.353753 0.1649034 -7.2957354 1.7609895 -0.968272 12.747626 0.60818 -5.5399055 1.3488815 0.9946201 -0.9529733 4.6820016 9.616043 -0.88667566 -1.4508454 5.045658 -5.360587 -1.333119 -6.0113716 3.0487468 10.226448 -1.5989064 -0.0002891589 -3.5870326 2.3834393 -2.4297173 -2.2029946 4.718996 4.7499585 -5.957997 4.290581 -1.7840793 2.0653358 6.435929 -1.0304394 5.3129168 -2.3796248 0.91953665 5.169236 -4.2547364 -4.1733866 9.544821 -2.4080026 -3.0456593 2.786498 5.220033 2.316891 -3.8734465 -4.985385 1.7716498 -4.6356473 -0.31904832 5.4318347 -4.6009974 -1.7802212 9.40261 4.1732926 4.5106106 -2.7940323 -2.0384827 0.6970533 6.8784018 1.7306063 -7.146484 4.69396 -4.795262 11.727124 -5.616543 3.4729612 -1.1976455 -2.294024 1.0397599 -4.0742626 5.3483143 -1.3363818 1.1645043 -3.4871178 -2.8743732 1.1008828 -9.415998 -8.393629 0.20545273 7.8963723 4.0374403 -5.4101243 -7.987115 -6.1350045 7.5487313 -7.650908 1.4638996 4.7192287 -1.3789709 7.375966 -5.2600927 -0.37301475 -1.0810946 4.356428 5.562788 1.5533851 2.7151198 -4.2591457 -2.4974797 7.6714225 -9.8429785 9.235508 2.9169483 -4.181997 7.7683144 2.8278298 1.6205336 -8.774101 1.750447 8.135815 3.8890905 6.1889157 3.1002488 6.2248716 7.288741 -4.202213 0.26852447 -0.41258776 3.2745287 -0.718853 -2.2126367 -5.2094626 4.6896634 -4.4722953 -0.029719021 -2.979201 -2.0925248 -6.646587 1.564774 3.2069526 -2.4606638 5.7427707 2.660386 4.4293613 -3.6596045 -5.144306 2.3402543 -6.337741 -2.5956497 -9.162919 -2.1308203 7.8226843 1.9017341 -5.3281746 -3.01545 -0.25615865 2.988106 1.2104399 0.3641342 -2.4152114 -2.9584792 -1.0080426 6.246794 -0.7200887 4.804193 -2.686757 5.099751 -7.695778 -1.3644556 4.6278944 -1.8780746 -3.2336705 1.4480121 1.5930068 1.3544954 6.137934 4.5518856 4.347533 -4.958853 2.8771434 1.6273922 6.0495505 -0.5955088 1.5002127 3.7229815 3.2336788 -0.14191613 4.0974665 6.2246513 5.4026456 5.920181 2.9940543 -1.4268442 0.8644014 5.0800242 1.4436072 -0.3633998 -3.4364073 -5.758118 2.7432845 2.2515473 1.4222004 -3.3171082 -2.654712 1.3658255 4.41729 -6.36805 -2.9665303 -0.5091754 1.3328044 -6.623635 -1.622356 -1.0739684 0.6408122 2.2034013 -1.2206595 -1.544552 5.87774 -1.9794918 1.3896832 3.454136 1.9321344 0.6741954 -0.8357511 -7.447668 -5.5593767 -2.0758507 -4.887882 2.911549 -5.595579 -2.9326777 0.4734133 5.0997005 -1.298264 -6.205803 3.2421548 1.0362678 -1.731217 3.5891616 -0.5533546 6.2226963 4.9373827 -2.570438 1.2873437 0.84346896 -6.459768 1.6198497 -5.5220785 -0.038000062 -6.512881 -4.718216 1.3048003 -3.2007248 3.8190272 -0.53611684 -0.6847471 -1.7596217 -4.084251 6.326312 6.9149637 -3.115914 -1.8757368 -0.106344104 -2.1130495 -6.2721543 -10.071266 -4.957476 0.2685839 2.867442 -0.35763666 -7.492482 -10.655099 -0.6645489 8.331757 3.8977292 -0.257377 -2.8066967 11.190285 1.122817 -2.9766037 -8.383965 3.0403318 -2.9467683 0.51616323 5.6103663	17beta-hydroxy-2alpha,17-dimethylestr-4-en-3-one is a 3-oxo Delta(4)-steroid that is estr-4-ene substituted by an oxo group at position 3, methyl groups at positions 2 and 17 and a beta-hydroxy group at position 17. It is a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.
11621620	0.25315198 11.587176 4.7626467 -10.516495 3.1289718 -18.22031 -6.416998 7.208316 -3.5422914 5.635392 7.168992 -13.434316 -3.490802 2.222581 1.4579268 -6.2714367 0.18578967 1.5956163 -23.23572 6.0276976 -12.484453 -12.106837 -5.205269 -18.838486 -6.822154 9.926529 2.421854 11.7289295 -6.308489 -11.7708845 1.2207528 -7.2466617 0.430421 10.910683 13.8434925 8.797988 -5.9400887 18.8902 -2.9909022 8.719144 -10.184062 -8.116541 0.07644004 -3.0138533 -13.600918 -1.0151383 -0.38391626 6.355867 -2.4610236 18.06822 13.152575 4.015465 10.787289 6.2352953 10.824178 -6.741585 1.3151239 1.8581191 -3.073098 -3.978742 -0.7988818 -15.422925 4.7083406 16.077467 3.4093933 1.701601 0.698949 -0.55731964 0.7377941 -3.7141533 -0.44994944 3.6247308 -9.941888 8.552625 -4.0031915 -2.673796 -9.136976 12.074787 1.0217746 6.0222893 -10.55184 -7.3393793 -0.059745975 8.343252 3.8855894 -3.5370839 10.578334 4.346861 18.840536 -6.890888 1.9998008 2.1434386 4.769827 0.31021476 2.2845817 -0.96734935 3.7219243 2.3338459 0.74889934 6.8156514 8.728483 4.9179287 -12.468662 -3.7699127 -2.1895585 5.487666 0.45928723 3.017215 4.4533744 10.68154 -8.798056 3.4783401 -9.057236 -4.0041723 10.762986 -7.9896927 -2.4855995 7.409559 10.806113 15.195107 15.73559 6.1850066 -16.555504 -2.235558 9.679253 -24.720861 14.932364 18.377953 -3.8667438 9.109609 14.2853 -2.7586396 -11.416878 11.904364 18.828875 -0.6903909 3.7852979 -1.4623777 21.792625 4.615624 -11.721364 1.0248685 3.604835 9.253138 25.932499 -21.777098 -8.220296 17.515839 -16.3359 4.100466 12.427236 -1.5610619 -16.055658 6.0774674 -6.209712 6.6420016 15.090371 14.980069 24.388166 -6.4606733 -18.80704 2.1690564 -10.653968 -10.660182 12.612948 0.25652075 23.864382 11.448642 -9.020096 7.243542 6.664384 14.309341 4.5323577 -2.0002534 -3.239543 -2.2987618 23.397707 12.396874 -19.004648 -18.05819 0.54917157 1.8205798 -12.696272 3.0888658 10.81401 4.088631 -2.0693252 -1.9279156 6.6218176 9.850332 9.474683 14.720228 -3.057412 -0.8008119 -1.9452251 4.1636896 2.3359532 9.29939 5.8761215 0.77596724 -6.5635977 -4.5877314 7.0617094 10.355655 4.7412486 -8.670529 -0.8640259 0.6170997 2.9110138 5.198458 -1.2432349 0.16791528 2.2824447 -9.3792 -1.344075 4.9972415 -11.313956 0.03258221 11.750239 -8.943239 -3.4781559 1.9126151 -6.8842497 7.915808 -23.252888 -1.5587082 -7.163911 1.6754029 -6.4692426 9.278613 0.28711224 5.875493 -4.7035694 -4.227705 0.3204881 -1.0253613 15.231826 1.3409162 -10.095887 -1.4843509 -1.9596922 -6.417027 2.166795 -4.0648627 10.148267 3.5612948 2.8617766 -7.0274057 -7.027681 8.8039255 9.11165 4.184654 -1.7632439 5.475404 2.9256465 -0.31450227 8.804008 -15.548533 -10.061593 -4.3801017 -0.6124361 -9.729289 -1.9470155 -3.3380308 4.6019053 -2.7787669 3.6007984 -3.6118896 13.548657 -3.6847234 -3.980359 -4.016454 0.5600248 4.9762616 14.051733 17.153864 -4.2523627 -5.64396 9.7900095 -0.88153815 -6.5711756 -5.3363953 -3.5000746 0.96442115 17.893446 -0.097088836 0.24990883 -2.0694942 15.110447 7.137758 12.245511 0.88285196 18.085464 -4.012266 5.6805706 -16.243422 4.0181885 -1.4126452 9.072314 9.442528	1-O-(alpha-D-galactopyranosyl)-N-(6-phenylhexanoyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-phenylhexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
194080	-0.6987813 2.3373399 0.10912503 -2.9025168 -1.0234126 -4.0371876 -0.0049423277 2.4390974 -1.5125834 2.7763567 1.6428791 -2.899899 0.9967341 -3.2978573 -0.33434287 -2.8538353 0.7480778 -0.17298321 -4.5761547 1.6049032 -2.3354485 -4.6804013 -1.8400649 -5.982738 -1.3627627 2.1875472 3.2677906 3.25095 -2.164594 -4.541882 -1.2242079 -2.4179716 0.8151744 3.8977017 1.6064616 3.813527 -0.6079804 5.0259004 1.0121154 5.591322 -1.9804417 0.24732223 0.10159435 -0.743375 -4.4995933 0.7830901 -0.42324466 1.52476 -1.9128892 3.232838 3.7802832 1.15537 1.8824179 3.2124245 3.6319766 -0.8425156 1.3066337 0.23157331 0.8083107 -1.3819306 0.6704775 -2.6175637 1.8832023 2.6151304 -2.3036966 1.5741193 2.2601736 0.27208236 1.200376 0.6786298 1.8156116 2.366824 -4.469121 0.9767719 -1.4253702 -1.7434273 -3.3325632 -0.16865627 1.1740761 1.6333213 -4.1703157 -3.7729924 -1.4555073 2.8084574 2.8140996 -2.1980767 -0.47798917 1.7361673 2.899892 -0.81833106 -0.32733208 2.1321688 1.5367337 3.7445405 -0.5107687 -0.23654284 2.3872967 -1.9499269 -0.9517229 0.10531223 2.3804739 0.43460846 -2.9735944 -1.8204798 -2.0363495 -0.06365766 -2.1113253 -0.40115327 0.75399166 4.378304 -1.7859348 0.07022398 -4.170417 -0.28250217 1.4392341 -1.2178382 1.1338342 3.2119305 0.7087901 4.2025056 1.8229795 0.4177016 -1.8971045 -1.273613 0.6096516 -3.8798497 4.8270044 4.3037953 -0.7402207 3.365897 4.028989 0.09522304 -4.5867643 3.38189 3.6789756 -0.37115502 -0.09040565 0.37741047 8.906185 1.7639718 -1.2551402 -0.635196 -0.590146 4.29492 5.2500157 -7.727257 -2.0050554 3.9164186 -2.8165421 1.0282532 0.64447016 -0.46639723 -3.3189752 1.5946448 0.01951401 0.48208317 5.668559 3.2775404 5.9718137 -1.6124268 -6.8101077 0.7395606 -1.8198972 -3.2802112 2.2199688 -2.586774 4.8837614 4.1080766 -4.765571 1.542585 0.5729986 3.0423622 1.6463298 0.91678065 -0.20255862 -1.0545168 6.6686544 5.3740845 -4.4355097 -5.4540157 2.6170223 -1.3520484 -3.8704274 1.8852085 2.5268931 1.8561492 -3.0175972 0.6802838 1.1610223 1.815855 3.1930902 4.3858714 1.4228593 -0.94322556 -1.3846574 0.89413047 2.914137 2.3484132 1.6263381 -0.44894108 -4.452065 -1.3394122 1.1968937 3.8637567 -1.5444906 -2.413318 2.487682 1.1561846 1.8829339 2.3612254 0.18947859 0.7579996 1.7384304 -2.628207 3.1839921 0.38413703 -4.159202 -1.5524293 3.7871947 0.12637134 -0.07331777 4.719786 -3.9462786 2.9461575 -5.7097893 1.4294292 -1.1739074 3.539668 -2.4016151 2.4300156 -0.30282605 1.733729 -4.3548145 -2.8191297 1.1128536 1.3655052 2.763188 -0.7826006 -2.268715 -0.6379547 1.3169487 1.4112802 0.2299148 -0.8895006 0.8145193 -2.5232828 0.62619764 -0.774489 -2.4759264 1.3291973 4.659996 0.67858475 -0.62251806 1.4272125 -1.5092827 -0.6765487 3.4044054 -2.35672 -0.37624702 -2.051427 0.47364885 -5.141942 -0.9593493 -1.8139869 0.00666517 0.6038836 1.9013275 0.40791166 3.3878145 -3.0909631 -2.1989734 0.7035514 2.9569635 3.4249208 2.0946546 0.8145213 -2.3586953 -1.4759794 0.15894333 -0.3796511 -3.4050484 1.3944833 1.0811867 -1.1737599 2.824602 -0.6763131 0.86973786 0.900864 2.62217 0.444259 6.2993865 -1.0932564 2.4420342 -0.4667127 0.1595145 -4.3161006 1.9055624 0.15097082 4.2120514 2.5101929	6-acetamido-2-oxohexanoic acid is a member of the class of acetamides that is the acetyl derivative of 6-amino-2-oxohexanoic acid. It has a role as a metabolite. It is a 2-oxo monocarboxylic acid and a member of acetamides. It derives from a 6-amino-2-oxohexanoic acid. It is a conjugate acid of a 6-acetamido-2-oxohexanoate.
69068	-2.4467814 2.622373 -3.645442 -0.6105063 -3.4222167 -2.1791563 -4.0617366 -1.0030215 1.2469178 1.4662569 4.58786 -5.209993 1.0966043 10.72349 2.7802076 -1.3147122 3.09597 0.46870974 -7.881484 3.5382676 0.3569972 -3.0402572 -0.33038595 -0.6746996 -1.5994052 -1.9078846 -1.7904896 6.543699 -1.102157 -2.9506497 0.76556563 -1.3502008 0.84829223 3.9437413 1.9550061 4.110301 -1.0502479 0.9485244 0.46955693 -0.95542675 1.4788986 2.1398897 -0.18817362 -4.9649873 1.0776818 -4.3740096 2.3769116 -3.6059039 1.3146387 2.1609378 4.192964 -2.3725848 1.5434344 3.4307065 -0.3299687 0.77090997 -0.7634525 -3.2402241 -1.7633125 -1.5004264 -1.110938 -0.81106323 -3.9651854 2.1418145 -0.6783626 -1.2355013 1.6909875 3.8561554 -0.15586185 2.2121558 1.6121703 0.3161845 -1.9563502 -0.013013393 -0.29911345 -1.6730489 -4.4456224 6.211214 4.320576 6.1432614 -1.1619862 -2.3309238 0.75812495 2.205664 0.3653826 -0.54890555 -0.5014384 -3.2531278 6.856761 -3.300027 -3.0143054 -0.23387542 1.8645228 0.24523307 -0.5628001 3.3231084 2.4109013 1.5775658 0.4429255 -0.7155384 -1.441423 -5.322564 -4.891864 -2.1061244 2.3329377 0.8515463 1.1599083 -5.121138 0.09568964 1.3765264 -2.993054 -1.899496 -4.318384 -2.004638 2.986285 0.8152489 0.44777966 -0.9314706 1.0804725 1.2239537 2.6130443 -0.79263544 -1.7702024 -0.44124916 2.9574008 -5.005595 4.9983454 0.37135044 -1.6683451 2.6984682 3.3903174 0.48579812 -3.8113837 -0.19828019 5.336902 1.8523192 1.4325576 2.0462394 2.7002406 6.4159617 -2.7372694 -0.9490448 -4.9803395 0.3665982 3.5743382 -3.174116 -2.2016885 0.0005713999 -2.1536572 -0.06421991 2.309232 -1.5399864 -9.195335 2.2063909 -0.3833974 0.3125905 3.3047986 0.7638935 0.35572302 -3.8669543 -1.9366028 2.5184257 -2.1739194 -1.056695 4.273262 -2.3684437 4.10975 3.6933508 -2.9060388 -1.8293672 1.380356 1.2359409 1.7464055 -0.72432095 -0.07911159 -2.0989435 2.3110144 2.53514 -0.75442445 1.3058314 1.2893873 0.67167264 -3.3082848 -2.7394934 0.4906911 -2.6593466 -5.34352 5.02403 0.241968 0.25275025 0.33338687 0.98737013 1.8463054 -1.1959777 -1.6547087 -1.0380306 2.2734883 -2.9362965 0.52356774 -0.124551594 -0.25583267 -3.527009 0.5618992 2.700996 0.2246807 2.4126484 -0.12036934 -2.1168282 2.9439602 1.5198796 0.032108903 4.1550374 1.54086 0.41527063 1.3847286 -0.6670264 -0.83308315 2.9033203 0.057742864 -0.43840593 1.5654571 -4.1592016 -0.84983706 1.0962393 -3.6301274 -1.9172983 5.039758 -1.3297356 0.42748868 -4.34342 2.1736774 4.889977 1.2559931 -4.0999794 1.277808 0.7041948 -0.7077831 -1.5016019 0.3122864 -2.2892578 -2.067204 -2.0959756 -2.6504073 -0.68536067 -0.67811 -2.2494097 3.2801297 -0.6560695 -1.2358617 -1.6201257 0.75664896 1.3089415 1.799665 -0.71678406 -0.4455734 -0.4462152 0.9106252 -0.8260779 1.3715531 -1.4535756 -1.3837593 -3.4436243 -3.316087 2.4942021 -1.7761469 0.8519403 0.52665293 0.8657648 -1.4940455 1.5552293 1.2238393 -1.7206602 0.6703052 4.035376 2.7842898 -1.4725947 3.0319517 3.1133535 2.7810087 -1.9539703 -6.616235 -2.3492162 -4.1582737 3.927626 4.359441 -2.1921225 0.8775958 1.424062 2.4828227 -0.25352722 -0.73133606 1.6922231 4.881167 -1.7302068 0.46032238 -3.096488 1.3935986 -0.12396676 -0.7519996 5.251941	Ubiquinone-0 is a derivative of benzoquinone carrying a 5-methyl substituent; and methoxy substituents at positions 2 and 3. The core structure of the ubiquinone group of compounds. It has a role as an Escherichia coli metabolite and a human metabolite.
112092	5.7120013 7.379873 -3.8275936 -3.176072 -5.6101584 -8.04155 -6.540933 0.62893385 0.9503471 9.378559 7.825548 -7.561219 -0.020394057 8.874384 1.2914824 -0.8057967 12.20712 -0.8662038 -10.528131 7.477413 -7.07001 -9.216048 -9.353977 -2.7059588 -8.807071 2.2318063 0.34133685 16.747206 -2.710339 -7.9116354 -1.3143514 0.86563104 -0.21523891 7.4128532 9.459526 2.3095534 -1.5917324 6.8582826 -3.3495133 4.3799286 -6.915314 3.9483042 11.07672 -2.498498 -3.2632084 -3.359354 3.1157906 -2.570226 -5.0022154 5.730098 7.277767 -3.2697024 5.217835 1.6744834 3.9604301 6.6667976 0.75989985 4.2372174 -2.0812514 0.43026656 5.2986846 -7.5545397 -3.8090508 9.710094 -4.755421 -0.15975189 3.53842 4.915713 5.1010113 -1.8853723 -2.4966245 4.2266407 -6.1583047 -0.12531964 4.492635 -7.5921574 -4.2727904 9.804476 5.2024465 6.1449018 -4.3203144 -5.3512373 -1.7976208 8.808959 3.4425354 -7.5615926 3.7274196 -0.7638869 15.131364 -6.858261 4.1813283 -0.534622 -2.7138524 5.297934 -3.5195167 6.01003 0.33645362 -1.7026514 -3.6313257 -1.8756053 0.5176151 -10.667056 -10.717438 -2.2867343 2.754164 2.9770794 -8.042077 -10.780153 -6.00727 10.399848 -9.1374655 2.1442723 1.9807749 0.35114166 5.7324324 -4.243412 -0.4271835 -0.45476317 4.4241285 8.169537 3.5087304 2.5225902 -5.187883 -4.8687205 8.201301 -11.9442 11.664484 6.914678 -2.9530742 10.854949 6.7406588 1.7467959 -10.090847 2.7910175 9.970963 4.1695333 6.272226 5.576995 12.554819 8.237863 -6.5482492 0.8073281 -0.4080155 7.3986216 2.0744555 -9.22903 -6.8182178 6.349704 -4.8252563 1.1466465 -3.0291293 -2.6783931 -7.772075 0.9019758 4.2390866 -1.225337 8.731214 6.119194 9.001248 -4.034758 -10.762688 3.499587 -8.875436 -5.5428658 -10.252946 -5.0097923 10.448951 2.7363207 -7.108956 -1.0221916 0.100706734 3.5559635 2.559914 2.623708 -2.377744 -3.8407838 3.0724735 9.804968 -3.9919467 1.9240264 0.100366354 5.8292003 -10.548143 0.010581084 7.5341406 1.3823947 -4.436967 2.4913335 1.5741744 4.376062 10.312031 8.659532 7.851588 -7.294383 0.1877533 0.9019492 9.879863 2.0938437 1.4208076 1.6295274 -1.0271418 -1.5871637 6.4412236 8.606796 4.586679 5.8174176 3.9084454 1.243234 2.22617 8.010585 -0.95644796 0.0790537 -2.2344403 -7.4376965 6.201047 1.6076018 -2.5283704 -6.96246 1.6503447 2.6900916 5.2285333 -2.8498392 -7.20566 2.6911275 -2.8800275 -5.281553 -1.0352755 2.8393638 -2.5446649 4.1575303 0.24256754 -0.7036309 2.9090793 -5.114192 2.3505263 5.839422 6.4542556 -0.15086243 -1.5365092 -8.504903 -5.2362494 -1.6535609 -5.083595 2.8377078 -6.327598 -4.9956384 1.5656801 6.106458 -2.5454311 -3.875781 5.7545156 1.092903 -3.5664744 1.2755772 -1.4918338 6.271793 7.979963 -3.7947195 2.251472 -0.32758003 -5.431817 -1.5117817 -4.686101 -0.5467696 -6.182474 -4.762413 0.83331853 -3.599944 4.842176 -3.3779624 -3.7039187 0.57541007 -0.88596267 9.440343 8.919952 -0.046810683 -4.287942 -3.928047 -3.0927207 -7.919069 -11.920028 -3.5716844 1.0443155 0.43324786 1.386312 -7.0465636 -9.49712 -1.9978166 10.5005245 3.6370482 4.9099135 -1.9094427 12.858423 0.72386897 -2.0981138 -10.680173 3.8467155 -3.142296 3.0671809 7.216943	11-deoxycorticosterone-21-hemisuccinate is a dicarboxylic acid monoester that is the 21-(hydrogen succinate) derivative of 11-deoxycorticosterone. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a dicarboxylic acid monoester, a steroid ester and a hemisuccinate. It derives from an 11-deoxycorticosterone and a succinic acid.
91846834	-4.505278 47.035976 12.760654 -7.5150723 -6.0934844 -83.0199 0.026354209 -0.680012 41.561806 14.42288 0.631092 -19.953007 -41.737194 27.581781 13.175615 -2.4310284 23.027342 -24.417244 -103.04209 51.598717 -29.41761 -62.777077 -47.438225 -23.737005 -38.621166 17.529095 8.433319 31.130842 4.1054063 -24.068306 13.760417 -14.704858 7.840311 40.77517 73.08437 2.3038177 -20.427113 45.563877 -2.4082215 -0.0073931217 -50.35908 17.186327 -3.6711016 -2.168772 -18.526909 -3.7690763 -5.9184675 28.30319 -15.205642 80.640366 31.513763 -12.375393 34.557056 4.869525 51.1739 8.830983 -9.922061 44.30321 -16.456303 -12.794587 16.5678 -36.082153 9.8329525 42.162716 -24.985365 -7.313718 26.130665 17.248516 0.46004182 -24.874365 0.12782116 24.658474 -40.518333 14.795007 1.5724158 -20.535046 -60.631805 52.48389 1.3678594 20.36678 -41.660797 -31.657543 -13.920939 15.599725 24.524736 -17.793068 36.365788 15.2817745 43.5125 -14.876777 -2.285733 -10.963587 -7.1678295 9.510514 -9.868568 -7.144718 28.991846 5.271025 -1.684664 -11.97161 44.591724 -5.1527586 -53.35461 -8.54801 38.846577 14.397475 -7.2840605 10.654768 3.1564944 21.99868 -28.53319 16.158733 12.220715 -7.1529975 67.240265 -36.360535 -24.25405 20.917799 44.49659 29.425146 32.47905 17.357462 -59.426712 -14.627459 24.835714 -77.59255 62.709305 43.456547 -52.93326 30.515543 2.4005978 14.85876 -53.316513 61.07467 94.03784 11.98245 19.990147 -9.08768 68.80193 50.006752 -30.302742 -3.4883146 14.808007 21.392275 85.73084 -41.21245 -31.462893 68.49254 -47.195076 8.742178 32.314255 22.005566 -38.002487 13.226297 0.82785 31.714201 81.58727 47.264492 71.91496 -21.605066 -69.02373 -1.7469113 -35.41599 -3.1412547 19.902962 -12.796303 116.36556 23.154604 -39.98797 0.35218075 30.367971 41.183975 33.88016 -17.864716 -15.210508 6.925639 62.224743 53.233322 -19.026855 -9.870536 -43.314247 0.14098197 -47.39039 3.761501 14.239767 -6.6439037 17.543032 -27.95688 22.930906 0.20580183 30.978586 29.34251 11.83646 22.379337 3.3184054 31.871338 18.694904 8.279217 10.489428 4.0352244 0.032828227 0.5585593 28.688868 55.87285 29.079927 -4.597094 -6.2116694 -2.8382063 0.054148152 32.79923 15.616131 -9.36484 -32.57208 -15.643623 -14.3664055 31.938269 -9.024378 1.544735 26.010906 -20.608637 -6.35626 -9.28789 -2.5961862 46.01235 -31.676262 -42.025146 -40.00201 17.848988 10.997517 21.712772 4.653271 16.494993 9.396372 5.1838408 -0.56129915 0.30307087 47.141155 3.9665987 -56.524254 -32.26556 -11.006585 -9.6181755 -6.805991 -5.323174 42.850693 2.1777318 -1.0910937 -26.03159 -11.314034 -8.232572 22.48781 13.227661 -23.370249 28.641537 26.959303 31.373417 5.4626904 -64.36471 -20.628967 19.4988 -29.748318 -24.144117 14.330711 -2.993294 15.364735 -20.438238 32.628613 14.518393 38.317368 -13.822174 3.7627406 7.8882546 -5.412419 -1.7476149 67.25105 63.982475 -6.564372 -31.593287 21.24503 24.14337 5.529531 -14.32012 7.740093 3.0049286 42.8507 -36.328545 -31.872004 -11.902324 47.200077 9.906691 21.137442 -34.875168 78.157234 -15.151401 11.310246 -66.09355 -12.57186 -21.784897 36.07912 20.903667	Alpha-D-GalN-(1->4)-[alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a decasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 12 lipopolysaccharide (LPS) core region.
90657330	1.9650176 6.184298 2.566335 -1.7674912 -0.50438434 -6.9510007 -2.4782016 2.3522925 -0.638978 2.9196517 5.6343794 -4.6161427 -0.5239814 1.5037138 0.05020141 -1.4501591 -0.18232122 -0.8569555 -8.039808 3.4226975 -6.0652776 -5.486971 -4.38082 -4.4735303 -4.7706375 3.2316031 0.5166432 4.181858 -3.4666474 -5.5949035 -1.8828483 -2.5895793 -1.2377292 4.5064807 4.900579 3.75829 -2.344874 4.916503 -1.7119106 3.0769749 -3.4546196 -0.66440177 -0.86261 -0.6523837 -3.8911834 2.0311532 2.862008 -0.09457037 -2.6291418 0.9567296 6.6013217 -0.7027521 2.9973207 2.9451468 5.4021516 -1.2720826 1.8112525 0.48075932 -3.1274915 -2.4219618 -0.22817235 -4.9379525 2.8289452 5.9025955 -0.6091782 0.45396024 2.331915 0.3944307 -0.028711453 0.45869866 0.99086964 3.893804 -4.5451913 0.558385 -1.9990183 -0.25814837 -4.8343544 -0.42855954 0.80386674 1.8557112 -2.9936078 -2.547015 -0.94914085 1.3212265 0.3085715 -2.6841357 3.57666 3.8582535 4.6331687 0.305338 -1.4193957 -0.08024332 1.2569578 1.0397421 -1.6384196 3.1991813 3.376748 -1.1490753 0.8690625 1.1190948 3.9429026 2.5410666 -2.5251558 -2.345224 -2.2911146 -3.2001963 -1.8429265 1.1063708 0.9772277 4.4656677 -2.9491777 -3.7865732 -3.5431795 0.39637688 3.2293053 0.105529636 -1.8528752 -0.14328705 3.7953014 1.9185768 3.850828 1.4245781 -6.9102187 -0.6121478 2.0587811 -4.241648 6.6791835 6.121021 -0.5334202 3.0546386 3.8846278 1.3751112 -4.3409176 4.4696913 4.552121 -0.47901243 1.7937202 0.29445416 7.576616 1.1398286 -1.0184704 -0.97650576 -0.96904266 4.3732862 6.8540435 -5.9498043 0.46164536 5.5371404 -2.2017322 1.3189079 1.1450431 1.6367463 -5.7836957 -0.8838688 1.2699633 1.1905434 3.0941231 4.9717693 5.244961 -1.6020337 -5.4469566 2.219351 -3.1951492 -3.4213333 1.6382952 -2.50586 5.6432333 1.9393045 -4.455326 1.9721806 1.0275537 4.79297 1.8316946 -1.357413 -2.0554988 -1.1809219 8.309744 5.4727316 0.5689409 -5.6108136 -0.52475196 0.14082152 -3.5098615 0.38364547 1.8604888 0.17204499 -0.3163976 -0.61797225 3.301957 2.393781 2.5660818 6.062542 1.1683657 -2.2403615 -1.4251072 1.1274072 1.8561009 0.5720028 -1.5128816 -1.9603503 -4.226691 -0.7263567 3.643237 3.7685282 1.9668673 0.13482499 -0.022938088 1.6967446 3.7710097 2.7309752 0.92998624 -1.4483911 -0.24245864 0.65751547 -0.24895635 2.36944 -2.5299413 1.7252057 5.6860156 -0.39852569 -2.189887 0.21747345 -1.1251433 2.7822223 -6.7156343 -1.9660219 -0.6192386 0.6734294 -3.1894383 1.7543919 1.0535753 3.8644135 -2.5358772 -0.75038064 2.1408577 -1.6598423 3.619285 -2.217777 -1.2422733 -1.4121231 1.7866681 0.5181104 2.028883 -3.010451 5.178146 -0.47281545 -0.20772704 -0.19555274 0.28432852 1.4602545 3.2248445 0.5169091 0.48716813 1.3949425 -0.31882992 -0.33318248 2.0655243 -4.439113 -0.86528015 0.85436004 2.9311311 -2.2099931 -1.0261909 -2.8821864 2.2860663 0.23762123 2.1574812 -0.5084757 4.8110547 -3.2424176 1.3018498 0.54975486 1.9645629 -0.194258 7.021573 4.1368384 0.49114102 -5.8093004 0.28246242 -0.1654002 1.0283482 -2.4097419 -3.0721655 0.7031038 5.134254 -1.3215632 0.33899435 -0.15333664 2.795228 0.99534863 6.6605334 0.6012386 3.832171 -4.882761 0.49101782 -3.4540968 -3.1390047 2.7374394 3.9715726 2.4487429	1-(methylthio)ribulose 5-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(methylthio)ribulose 5-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 1-(methylthio)ribulose 5-phosphate.
86289637	1.3914595 12.742949 3.3705025 0.88750243 2.9186738 -22.066517 0.8269104 6.900032 12.619059 3.9880176 5.2373757 -8.590754 -7.8977036 12.282867 3.4560905 -4.9462957 3.4999218 -2.7570803 -24.659027 12.356156 -11.545287 -14.02358 -13.400708 -5.530691 -10.563701 2.2010272 -0.69382435 7.95167 -1.8746245 -8.608199 -0.42026854 -2.1737933 3.692926 9.038892 18.314966 1.7086217 0.053387254 9.234489 -0.45873404 -2.1211689 -10.471268 3.9534037 -1.9916396 -3.3214219 -7.523177 1.6323384 3.7127163 3.7649755 -1.1843934 10.944487 14.508377 -4.239507 9.269602 3.7605844 13.392816 -4.440383 -4.506567 -0.004477948 -9.012724 -3.0939164 3.753151 -5.4623404 2.6629553 5.9346867 -5.0465975 0.9974764 3.531671 4.562501 3.2252135 -6.5923433 2.5669641 6.1011376 -11.113265 4.8183293 -0.57092535 -3.538621 -17.198242 11.032003 1.0174013 4.399785 -5.766764 -10.770108 -2.0273376 1.9745092 0.07782672 -2.0343096 13.446134 5.9264784 8.478451 -5.28267 -1.3295538 -1.3891065 2.2912521 1.4733825 -6.621612 -1.7411429 10.727668 0.3880345 2.3300984 -2.983844 7.143296 3.3187554 -14.920078 -1.3374808 7.3004103 0.23935625 3.2954526 -1.9283333 3.296839 9.3574915 -10.297668 -0.9935389 0.3230102 -1.3051597 17.832577 -4.7047153 -2.2449913 -1.2615322 12.833128 7.659554 13.728546 -0.09242994 -19.864315 -2.9680696 8.331844 -19.524548 19.658928 10.931919 -5.5084486 12.1974125 4.057589 4.0120726 -13.895018 14.318739 24.093237 4.059903 11.738458 -0.96033776 15.640379 15.175493 -2.1170325 -2.7599359 3.8210263 7.2256703 24.496046 -6.176317 -3.568148 20.344759 -13.5665 1.7568598 12.930668 4.6840057 -18.520985 -1.5324587 -0.3263977 6.578085 18.003733 11.623314 15.962401 -6.494957 -12.785894 2.226714 -15.227165 -3.0129695 6.8347244 -8.763659 27.51759 6.674961 -13.6387005 -1.2496732 8.391685 10.327936 9.6510515 -6.5408893 -1.8026075 -2.648097 15.451037 8.407948 5.0294857 1.9368622 -7.4366646 2.7497935 -9.047204 -2.5674303 3.4820175 -6.0491905 2.0741115 -6.4434204 3.1266487 -4.0044065 9.617261 7.779279 2.917462 3.519812 -5.5008025 7.4167156 3.297395 -2.8558667 -3.683697 1.204754 -4.777464 -6.296267 7.125721 13.866952 8.436021 4.1323395 -0.44261423 -2.432728 5.101163 10.695476 3.1446848 -1.3346705 -6.644426 1.0682204 -5.155335 6.3254695 -0.68813986 4.1504607 7.190545 -5.898808 -4.437335 -8.687083 -2.9838138 5.6111407 -5.8398495 -11.736166 -8.473293 -2.7034972 2.7010307 -1.0146792 -0.19424342 6.2705646 2.4942784 2.9653506 -3.4062347 -2.5631607 12.89801 -1.9365613 -8.534124 -4.8718133 1.151339 -5.7736545 -4.8891673 -4.1421075 9.642295 -0.12928085 2.0474982 -4.7390094 -2.0777779 -1.7841586 6.9845257 5.0081334 -0.9374869 4.3549085 5.0121145 10.810068 -0.8054312 -17.122458 -5.981479 2.1688912 -4.9616547 -3.7476385 0.3828731 -0.8256141 2.3927214 -5.3981547 4.591884 3.1626396 6.5436225 -1.2095071 1.6797282 3.2529666 4.2719803 -3.0161102 17.08442 12.328886 2.7211742 -10.069386 3.3104575 5.7462173 3.6603684 -8.3963 -5.5971003 0.30125913 9.831731 -10.817839 -4.8514366 -7.5208993 9.8823185 1.8455812 3.9608383 -4.4319215 16.832087 -5.573028 4.381208 -11.637128 -5.693649 -1.3225414 5.9834824 6.470961	UDP-alpha-D-galactosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-galactosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of an UDP-alpha-D-galactosamine.
6443755	-4.60048 6.595182 1.7058887 -4.6598935 -1.0579491 -10.354464 -8.958997 -1.6231203 -4.1977944 2.4342601 13.019234 -10.772821 2.2599006 12.413463 6.408122 0.5282614 2.2632515 0.94344604 -15.462959 9.083904 -4.2544384 -3.6806097 1.3672647 -9.011674 -3.081344 0.45528352 0.03975448 12.568368 -2.5425506 -3.7710037 3.5831683 -4.5514026 2.5389931 4.718029 3.8779607 5.849517 0.23482001 4.420184 -0.2917379 -1.3154068 -2.0769565 2.026434 -2.0750823 -6.857529 1.9759172 -5.888549 7.0980363 -3.7625802 1.1450223 6.449824 7.873631 -0.3601507 3.0714922 2.426713 -0.5494747 -0.2675719 -3.5318522 -0.044049885 -3.5028477 -3.1870365 -4.547732 -2.8848085 -2.1722798 7.1559086 1.0035743 -2.9076838 2.4818077 -1.000384 0.706787 0.30518243 1.908179 2.1610556 -1.122211 2.4540825 -3.543166 -1.7963145 -8.71731 12.749584 7.5564613 8.6582775 -0.37344292 -4.7021017 0.033341102 0.18859905 1.7617176 -3.1407566 -1.2913051 -2.7294939 14.677763 -3.0023167 -2.4656088 -7.608591 2.3948102 0.19666842 3.4574494 3.5316842 2.0711107 1.2306482 -5.2251763 0.37532756 2.5956135 -5.518203 -7.8049426 -4.8379607 1.7719694 3.2805498 -0.8331887 -4.686673 3.53695 2.2275627 -3.992276 -4.874844 -6.857573 -3.4382846 8.36924 -3.161146 -0.8122225 3.009197 1.8189632 5.0807548 6.0052137 0.40546316 -5.3655896 -0.7722509 9.442468 -11.616538 7.5052977 9.39965 -5.7519035 2.361084 3.396442 0.7900866 -10.04895 1.5864302 9.540035 4.104612 -2.2484462 -4.550832 6.986543 5.6369796 -6.081567 0.5557867 -0.14674872 3.4695528 13.36135 -12.328 -2.5064158 3.0947173 -5.7743163 3.2728286 7.275443 -2.783959 -15.507442 4.023989 -0.72084177 4.77378 6.2337103 2.622384 5.855854 -7.8638654 -6.067603 -0.016605273 -2.4466875 -3.7062502 10.059177 -1.8238529 11.637271 6.7852645 -3.3017035 -1.1452825 1.7676504 3.9439116 5.4708285 -2.322714 1.4022825 -1.2248855 8.816602 3.9654963 -7.775889 -1.3744848 3.359979 -1.7077236 -8.593405 -2.2207649 5.474587 -1.5994267 -5.158542 2.3457952 1.4027976 2.3734415 4.30699 0.7346808 1.7880074 -1.6414194 -2.794942 2.2333798 5.451197 -2.086491 1.4968115 -0.49508607 4.094392 -3.9249039 4.8698015 3.7140405 3.9599576 -1.0337298 -2.8219547 -3.0768383 5.4344616 2.5988955 -0.93742234 4.7640204 1.1339291 -1.3018302 3.2170472 1.3907459 -2.148378 4.8856177 2.7787287 -3.976939 4.581915 -6.405196 -6.783858 1.4460248 -9.695256 -1.2509257 4.8938746 -0.15497124 -0.5931789 -1.1201732 4.7426553 11.077731 0.85454106 -4.1349225 -1.1640942 -1.6022564 -1.8542156 1.5286013 -4.4974356 -2.5187945 -0.5404056 -4.711288 -0.5024959 -2.2096865 4.22815 0.6647323 -0.37611914 -1.2066205 -4.256475 4.797785 1.138272 7.2473745 5.095443 0.69307554 -3.2917273 -3.2262735 2.7440524 -6.2481813 -1.0965226 -3.6268742 -1.8783195 -6.843258 -3.953342 3.0740674 -4.766772 0.45554692 0.054317158 1.1751587 2.6537971 1.9062839 2.3682485 -4.349107 -1.9850864 6.3873944 11.816896 1.0862458 4.13931 4.469923 4.5382204 -0.56347084 -10.268449 -4.940144 -8.283725 8.1416645 9.640483 -3.1550457 4.191845 0.031733822 7.5310636 1.2116284 1.4822583 1.1023165 10.100613 -5.3060594 3.273038 -6.100381 -1.5736284 -1.3267462 3.91939 6.694244	Guaiacylglycerol beta-coniferyl ether is a guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a beta-coniferyl group. It has a role as a plant metabolite and a bacterial metabolite. It is a guaiacyl lignin, a monomethoxybenzene, a member of phenols, a primary alcohol and a secondary alcohol. It derives from a guaiacylglycerol and a coniferol.
52925079	7.1569266 14.28341 4.287904 -11.746053 4.8708563 -11.56955 -8.150828 10.222079 -10.666896 9.13087 15.903906 -13.927022 4.6635137 -2.4609518 -1.8600383 -6.6849065 1.6417135 13.031063 -21.805084 1.5805346 -8.773569 -5.4218 -0.5375298 -23.221245 -8.297026 12.899116 -0.24910054 20.287865 -11.722889 -11.559893 1.5817417 -8.540549 -4.1656814 10.744094 19.31509 11.410791 -7.227482 25.654242 -3.5249467 9.885079 -2.7901995 -17.052021 -4.2006316 -7.226992 -20.850563 1.5641533 -2.9557517 6.0939894 -2.3507895 10.524506 15.966568 7.7189937 12.6711445 10.742765 9.271547 -15.749758 1.5506194 -2.4596384 -1.0782242 -9.644201 -3.0132856 -20.108517 3.4824371 26.440603 10.066938 2.118854 0.9320091 -3.801606 10.404589 -6.517214 2.2875571 -1.620683 -11.834905 11.238334 -4.1290064 4.4407005 -6.292478 15.777079 5.54309 4.835047 -12.153372 -1.7413956 1.8426876 15.2752495 2.731441 -0.70393395 7.1650233 6.1898613 26.11794 -14.635539 4.155215 10.123421 13.549059 -4.2281566 -3.2592814 -2.4171102 5.169086 -2.3312273 12.534624 13.582564 12.255635 9.902594 -10.512447 -2.2377102 -17.607327 9.070961 4.7661524 0.47176686 8.591116 19.812538 -11.130946 7.184849 -19.470455 -4.1657305 2.933806 1.272212 -9.081694 7.6395607 13.620537 17.459671 25.716211 5.6420097 -11.285965 -0.04933063 11.761671 -34.35969 18.83613 24.867735 -0.3481075 18.03764 22.766891 -14.553839 -9.193914 10.607489 17.565752 -6.0370927 8.91003 5.271956 26.739891 4.4639893 -11.056617 1.5991615 1.5869479 9.4693165 22.766273 -30.974413 -9.183214 25.385843 -19.603598 2.0504334 6.321618 0.67647326 -16.346884 4.905114 -9.815889 8.522796 10.963652 23.054487 31.008831 -4.227452 -21.095484 5.7416224 -12.954845 -13.483563 16.885658 0.9199003 12.82263 18.723389 -10.459943 14.024302 9.61709 17.79769 -1.6785729 1.5586195 -4.4201818 -1.5422401 29.2811 8.264934 -20.1607 -21.101274 1.1104068 3.805041 -9.185145 0.18962923 15.813311 9.537074 -3.0351796 -0.6671364 10.51985 14.72936 5.1941614 26.930717 -2.5133018 -3.2598681 -0.16814952 5.879473 5.1548047 11.66377 8.639818 4.00226 -12.991722 -1.4628175 8.238047 6.253415 6.954567 -11.632424 0.52189964 -2.6676865 1.5102475 1.9432672 -9.582103 -0.5625714 10.142071 -18.20201 0.4755881 -2.246382 -8.522042 -4.7999606 19.221272 -6.7034874 -8.198784 12.585712 -10.5441675 9.961382 -35.96696 3.8449705 -13.554297 -1.1607685 -10.724912 12.446917 4.142929 6.493737 -8.785938 -10.217112 3.006201 1.4763167 25.064604 -1.9033763 -11.402254 -2.8096201 -1.9699447 -4.065585 6.846468 -5.960605 7.0923295 6.8447056 2.1120632 -4.5501857 -6.3030033 18.48328 12.660028 -1.2253052 -1.0242736 2.4596033 5.2706046 -5.8543105 12.913971 -17.088823 -14.24 -7.8766737 5.713141 -10.604576 -2.13971 -9.456517 14.075045 -0.8195683 5.1912804 -10.678871 15.026381 -7.1148815 -10.691674 -4.902768 3.9362972 0.9798849 3.484377 26.662127 -6.9594593 -10.471685 14.973313 -7.2853775 -7.9347506 -1.1883429 -9.289372 -3.709362 17.872433 8.531847 4.3175726 -7.00348 12.36268 10.446138 14.265161 3.7398584 12.140031 -2.472374 10.37036 -11.133826 6.6797576 1.5406834 5.4152513 9.878967	1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified asas (1Z)-octadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
49859575	6.177108 12.965781 5.654932 -13.135166 3.8716757 -12.395623 -5.32831 11.892062 -7.1126046 6.255649 13.064715 -14.259162 1.287141 -6.3657084 -3.487162 -7.801659 -2.171802 10.278716 -19.320007 0.5603916 -12.326263 -7.654095 -0.40868276 -22.574615 -6.8491716 12.151172 0.31698027 15.277417 -11.79826 -11.53406 1.8384643 -9.942405 -4.3692074 11.034252 14.0538 10.6834 -8.563269 26.427858 -3.982557 11.676125 -7.078324 -13.742343 -2.6303072 -8.177072 -19.080044 -0.38714707 -3.3051794 7.225808 -2.0386856 12.121537 16.26029 6.869566 11.022422 9.8988495 11.4287405 -13.756948 3.7636654 -2.6387072 -2.673082 -6.87849 -2.8742514 -20.832026 4.5570765 23.551233 9.918416 1.2728633 1.704516 -4.071574 9.355087 -1.5238544 -1.1048523 -0.31808642 -10.738111 11.676752 -5.12422 1.1713881 -5.5015335 11.835444 2.951852 4.8289456 -12.716124 -4.64097 0.012611255 10.910256 4.115269 -0.830732 10.293152 9.86957 24.295303 -11.161519 4.186793 10.593156 9.649846 -2.2451086 -0.4013182 -0.24973583 7.1446514 -1.8310056 11.763157 12.727505 12.422211 9.352267 -10.209718 -2.5483975 -17.664684 6.5851164 3.3745303 1.1988766 5.7451262 18.214544 -8.80761 6.9058466 -15.445576 -2.4425392 5.4137177 0.8438072 -5.426597 5.663496 12.169455 14.834034 22.11781 6.4159307 -16.866789 -2.0633228 8.385197 -27.735569 16.344254 22.064163 3.6829357 13.8897705 20.755945 -10.661968 -9.680307 10.7721405 16.295841 -3.606824 8.681124 6.6370196 26.925713 1.1342409 -12.790315 0.29896262 -1.3967415 9.24388 24.06235 -29.096321 -7.187677 23.472288 -16.108404 4.0504794 8.409646 2.1888795 -14.774007 3.823335 -9.303554 8.110351 13.875887 22.87553 29.237982 -2.8263896 -20.170721 3.2527308 -13.06911 -14.104944 14.7840805 -0.07296009 15.706541 15.967501 -12.601308 14.524247 10.662592 18.05588 -1.6698203 0.1835092 -6.2856054 -2.5136628 28.466898 11.496449 -19.841671 -24.275646 1.568941 2.6350505 -10.462179 3.0684774 12.662249 8.1816 -2.0440252 2.5864468 10.342407 15.323594 4.8312464 25.967014 -4.1308227 -0.66186553 -2.171367 1.3882095 3.86663 12.447388 6.2719274 2.7781727 -15.530857 -3.0601354 7.890411 10.064949 5.3915153 -11.642325 1.3148695 1.0617231 0.87876177 5.3225493 -7.7502027 -3.4163125 8.077206 -15.440728 -2.5576966 0.2172018 -12.660573 -2.1479635 20.947365 -6.0341463 -7.1529346 10.175789 -10.030975 10.610165 -34.19469 2.1206422 -9.855924 2.413872 -12.025839 12.516591 2.001418 6.692941 -10.72607 -11.048045 3.1239789 0.89602023 24.049576 0.13687342 -10.003004 0.9251037 0.23518723 -4.5916677 7.1351023 -7.2981224 10.118171 5.229404 3.6559708 -4.3616595 -5.4844217 13.694149 11.266655 -0.9944005 -1.8020327 1.1341108 3.1873097 -4.8132377 10.493159 -16.641226 -11.750982 -6.199429 4.3293443 -11.077801 1.6611543 -9.23283 13.602447 -2.0487142 0.116549745 -11.112971 14.511613 -8.447976 -8.398464 -4.990404 4.1303825 2.043327 6.9543743 24.05377 -7.896871 -13.760918 13.711243 -5.160126 -6.420404 -3.9789913 -7.687142 -4.4042535 18.137367 5.540951 3.999979 -4.464422 11.848941 7.7146335 17.366268 4.0717573 14.091828 -3.3488727 8.680213 -15.714268 6.157569 -0.4310258 8.75592 12.072581	1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a phosphatidylglycerol 32:0(1-) and a 1-acyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). It is a conjugate base of a 1,2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
68570	3.8080957 4.2101207 -1.5081993 -1.9129502 -1.036505 -5.542313 -5.172742 -0.22563627 0.33468455 4.6155825 5.9267316 -5.58232 -0.7632423 9.968475 3.191791 1.3449849 7.772115 -0.7001443 -7.024182 5.594465 -5.0756726 -5.1460905 -4.570648 -3.3613188 -3.9820595 2.2852678 -0.08789634 11.492444 -0.2012186 -2.9126947 1.4053464 1.3911952 1.3968877 4.3748493 6.0269113 -0.52584743 0.16218293 3.3257961 -2.3038797 -0.8701237 -5.6854224 1.7978437 7.32802 -1.866459 1.151314 -3.3598564 4.8684826 -3.0641742 -1.393607 4.967958 4.195292 -2.398546 3.2845836 -0.53119963 0.69226545 5.261462 -2.0163674 3.2541718 -1.9649137 0.75889146 1.4201709 -3.7934933 -2.9599967 5.4252334 -1.6183717 -2.1198492 0.50899166 2.9433434 0.57432634 -1.5102756 -2.4383554 2.8214219 -1.1602528 -0.14757037 2.873826 -5.668813 -3.9854302 8.331036 5.3953824 4.1613574 -0.81657505 -2.6241567 -1.2094059 4.148575 1.7424506 -5.7582574 3.3797743 -4.1413465 10.152272 -4.1746435 3.351703 -4.644015 -3.3825357 1.5152726 -1.1348331 2.560267 -1.2665561 0.81765157 -4.837209 -0.99155986 0.9385799 -8.09368 -7.9762335 0.14259121 6.956507 3.0299613 -5.538 -6.1888876 -3.2285407 4.8163567 -5.6492906 0.36104807 4.795243 -0.6268213 7.339227 -6.433714 1.1362687 -0.38541406 3.9109845 6.4883113 2.1625452 2.0446253 -3.707203 -2.5364864 7.8699884 -8.306738 6.6561117 4.505289 -3.8738782 5.251264 2.0594695 1.8225578 -8.49438 0.7241917 7.8457527 4.221178 3.5546615 0.8740623 4.720547 5.8279552 -5.189563 0.32893538 1.1687784 3.8316767 2.4116967 -3.428483 -4.11519 3.0973892 -5.003092 1.9517244 0.8100739 -2.370186 -6.553107 1.9977891 1.9251024 -0.487816 5.2392607 1.5800357 3.2013314 -5.0283127 -4.9918313 0.4760762 -5.1872067 -2.8512688 -5.4542823 -2.5665412 8.382504 1.7079684 -2.2647033 -3.4513829 -2.0555594 1.2769004 3.357049 -0.17061564 -1.397822 -2.505422 -0.60087806 4.5900407 -2.9725618 3.8221858 0.88064605 3.3588128 -6.8907123 -1.0671167 4.9593253 -1.1474093 -1.8063425 -1.0017414 0.33829308 2.6844435 6.4704757 2.2506094 3.152115 -3.6986403 -1.3203149 1.0789912 4.6337395 -0.8309884 1.0659137 2.0752141 4.9089103 -2.4736402 4.2162876 4.0131264 3.9477 3.487022 0.7456819 -0.3643055 1.7830211 4.767175 -0.47097877 1.6428248 -2.7440999 -3.3268118 2.8466322 2.9195864 -0.0447733 -2.1847959 -1.5552522 -0.9919643 4.9174767 -7.433166 -4.1902623 -0.91986495 0.06564851 -4.8255305 -0.14097051 -1.3860483 -0.21410432 1.5368443 0.42737764 1.7142619 4.6914988 -0.31850392 -0.75296265 2.639459 0.78540033 2.1159294 -0.23036784 -4.6602354 -4.225632 -4.512415 -4.456739 2.0983937 -3.7384453 -1.5346512 1.3613487 3.3407624 -2.123178 -2.878648 1.4605812 3.8148353 -0.10714157 3.0852292 -1.3007 4.824245 4.569296 -4.6219015 0.228627 -0.79023963 -4.988969 0.33359423 -4.218234 0.6742 -7.6320415 -4.1216063 -0.0282394 -1.4568653 3.5739355 1.9239306 -0.7935193 -1.9226735 -2.9284859 7.3335214 8.421457 -2.95549 -0.105589375 -0.006447561 -1.9439123 -4.5746155 -8.086994 -6.379579 -1.0179243 2.7211423 1.1321945 -6.852357 -5.9940314 -2.2873507 8.06622 3.0615413 0.053665414 -1.3592895 9.503835 -0.081657305 -0.8063798 -7.713289 2.2085745 -3.707879 1.5195673 5.0220847	17alpha-estradiol is an estradiol that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17 (the 17alpha stereoisomer). It is a 17alpha-hydroxy steroid, a 3-hydroxy steroid and an estradiol.
72193759	10.268877 22.190891 7.7649064 -14.69193 9.776871 -27.710236 -5.851946 22.052612 -0.34037992 15.823384 20.678816 -22.466629 -1.8685104 3.0843084 3.263173 -14.367297 1.3214055 5.003611 -38.099144 10.196482 -27.232407 -21.594479 -17.217981 -29.781784 -18.44958 16.015884 4.647278 24.188065 -13.9963 -19.123184 0.47989842 -7.461627 0.8236957 20.503765 24.318527 13.837705 -2.4053502 33.323982 -3.7419944 12.820069 -16.598846 -10.585119 -4.3953013 -9.184204 -26.881746 0.54845804 4.713239 3.0678322 -4.243759 14.451249 28.713207 3.2312696 18.967247 15.167629 22.987495 -13.850728 5.6538534 -3.309318 -7.9231977 -14.67096 3.773316 -23.553398 10.491298 25.204975 5.1506214 -0.53361857 6.265828 -0.29631385 7.385673 -0.122374624 -0.38843048 4.2802343 -22.796236 14.425403 -4.333755 3.1433454 -17.53722 12.570007 7.008977 6.8644857 -16.345318 -12.730409 -0.5058688 13.880273 5.092977 -3.689362 17.218657 11.771656 27.758133 -13.472525 -1.2538105 6.7833424 11.393295 0.9611072 -6.481061 -0.55524457 15.383959 -2.2655413 11.179691 12.445661 15.543208 14.280079 -15.251303 -2.3586223 -11.870861 2.519858 2.4626808 1.0934185 11.506548 30.725143 -23.071981 2.2076015 -19.482315 -3.4514961 17.204115 -1.3984567 -3.834799 3.8377 20.241894 22.143099 30.842937 1.8349538 -33.086422 -1.4295 14.385892 -36.418224 34.003895 26.287708 -0.5873772 25.169645 24.884155 -8.11406 -20.312424 21.863386 29.867504 -1.9272287 13.039004 3.0154989 38.77675 12.001683 -8.677568 -5.1290226 4.173582 21.272718 37.524975 -36.503586 -9.156294 36.655495 -29.222063 4.3496366 18.417353 1.2066307 -27.95832 4.5324445 -11.716332 9.069176 23.825687 30.70984 35.87871 -9.635542 -21.803812 4.7925353 -25.876644 -18.628374 17.199879 -9.948741 31.853155 20.622856 -21.829311 6.8965135 10.7008295 21.283752 9.02699 -6.7615795 -1.2809474 -7.6414614 36.55157 14.591899 -12.83631 -21.112444 2.9506457 1.0335371 -11.653039 -2.0592763 18.717627 5.518896 -5.2818594 -2.0649922 10.475915 10.079537 16.422943 26.021507 -2.5738485 -2.897282 -8.781178 6.064063 2.3069644 3.9688728 2.7290437 -0.17411478 -16.715967 -12.165831 14.373588 20.42138 5.198734 -5.5698934 3.596544 -2.6142056 13.208825 13.764574 -1.7672751 1.4639252 5.8172846 -6.010529 -1.7962817 9.0550375 -12.490502 5.6767387 21.608843 -5.0138545 -6.1698656 -2.2661808 -13.094028 11.429276 -35.806927 -8.527181 -9.153455 -0.08628856 -6.4629083 7.0376267 -2.4813576 15.141646 -11.609646 -11.179425 3.0220602 1.7591989 29.979107 -3.8063307 -5.7181473 -2.4091487 6.622601 -4.2851763 2.8368254 -10.219648 17.47619 3.6764085 5.880503 -9.250316 -7.840356 6.673585 19.730526 6.4381614 4.6259456 2.9276874 -2.1427257 4.9918056 10.869846 -27.126627 -12.230909 -8.140437 0.5161745 -13.922051 -2.2474372 -8.400837 13.29053 -4.0606127 5.6415133 -4.4470234 18.096794 -9.240853 -5.637016 1.6345192 14.502822 1.7738708 22.663465 16.064243 -5.4348445 -18.553947 8.631405 -1.7005767 -3.163 -9.223323 -12.236828 -2.4786506 22.62389 -4.176112 1.3449122 -7.5073156 13.66741 0.5337503 24.672577 3.6845992 20.205664 -6.5736566 7.4363294 -25.482754 3.2547033 8.348272 10.469147 13.531863	(R)-3-hydroxyhexacosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxycerotoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyhexacosanoyl-CoA.
56927735	0.74731386 2.4447644 0.9869523 -3.536739 -0.24039747 -6.7339687 0.08923371 2.1385732 -2.647198 1.718298 3.4539192 -4.7745676 1.08729 -1.8675624 -2.3693125 -3.9368672 -3.9465966 -0.47042444 -5.4219875 3.5596037 -5.9982266 -4.384607 -5.3932023 -5.4733896 -0.97568166 4.3223457 1.6112716 2.013808 -2.999149 -4.6908183 -2.4490376 -3.8814454 0.90925133 4.1873407 3.1079185 1.7501303 -3.4064672 3.8620594 1.8865578 6.5645666 -1.3080446 -2.941311 0.8945691 2.8386545 -5.0995398 1.0047385 0.24093367 0.24179088 -4.163066 2.347624 5.3641615 0.6770177 1.228848 3.5692186 3.2772264 -0.22220665 2.8147259 -0.72915745 -1.2420918 -1.371237 -2.3191662 -3.707299 2.4899373 4.844245 -3.9225354 3.0589337 1.7531445 1.880135 -2.165173 0.6842134 2.8878384 3.6125321 -3.9836574 -2.0813243 -4.565821 0.04581613 -2.6820257 -1.1248038 -2.2880278 3.210103 -5.2001367 -1.7086437 -0.98877966 1.7533379 2.5137215 -2.022794 -1.2746176 4.3443985 -0.45877615 1.440104 -1.643803 2.133822 -1.8277433 2.9797702 -3.3114512 0.11660206 1.0020456 -1.9339472 -2.6467028 1.5887377 2.9019833 2.6672094 -1.3889467 -1.1700202 -2.2064538 -1.9415722 0.7409737 -0.1298601 -1.111063 1.7962157 -1.6317049 -3.0888367 -3.8681235 0.9536947 -0.012490839 -0.4234166 2.3125162 -0.75970685 3.6549122 3.13387 2.0460603 -1.1340644 -4.1721616 -1.4703058 1.2002106 -3.3646216 6.4820127 4.233365 -0.3803862 -0.89525676 6.3356223 -0.23949692 -1.6722398 3.571124 3.653984 -0.24411555 -0.8451058 0.6217941 6.120072 0.31743893 0.1197127 0.6095724 2.2899506 5.44378 7.7173996 -3.6276221 -1.0421765 4.8794975 -1.7136245 1.2371454 1.3211614 0.8771989 -3.228976 -0.3516647 -0.11096968 1.1153212 2.5573444 2.5334394 1.5869356 -1.6856441 -4.936214 1.8499577 -0.8850629 -4.675668 1.102154 -6.7857914 5.881744 3.498736 -1.7040068 0.8365762 -2.302594 1.4629047 0.26390594 -0.5920652 0.65948164 -1.849952 8.060385 2.0870202 -2.2988806 -6.9261737 4.5771894 -0.12613074 -3.474852 -0.3749898 2.966717 2.6906865 -3.6052313 -1.58483 3.9643338 2.937747 5.092393 5.409582 1.0790567 -3.616729 -5.1425567 1.7226374 -0.5590687 1.5676003 2.286753 -3.5821857 -5.3696384 -2.9360824 1.8108093 2.5543628 -0.11041518 -0.88104326 2.4276516 -0.20847052 3.3021264 0.7481283 -1.084449 0.39889765 -0.51144654 0.8526778 2.5969787 2.4992535 -4.4495034 -0.78528315 1.5560093 1.8261604 -0.78847575 2.3626237 -2.536548 2.8864944 -8.698571 -0.52851224 -2.1537044 -1.6225867 -4.7144156 3.2763171 0.065847695 5.2108717 -3.2051573 -3.4456491 2.3898058 1.1662246 4.4786787 -1.6305732 0.5798029 -0.7897451 3.9039745 -0.3163159 0.111892685 -2.4508264 0.65154505 -2.3622358 0.9745481 -1.1915724 -3.1733575 1.4812288 4.406617 2.6934724 -1.0476401 2.2327442 -2.3294199 0.9183955 5.42656 -5.9399953 1.272094 -0.26185116 1.6951911 -3.782219 -0.3920789 -0.8378851 3.1104937 1.0540936 5.5860147 2.6120245 6.9097843 -1.1535443 -2.3845942 0.557971 5.4183474 5.65615 5.501788 -0.32021055 2.5467854 -0.2303055 -1.7500263 -3.0477495 -2.8845224 -2.747932 -2.6355057 0.70444703 5.293269 -0.12642239 1.1758267 0.90575844 3.8606281 -0.6582417 10.351583 0.99219656 2.8250508 -3.0803275 -0.14339828 -3.6414058 -0.21970813 1.2526588 4.4974866 -0.11778827	L-cystine anion is the L-alpha-amino acid anion that is a conjugate base of L-cystine, formed by loss of a proton from each of the carboxy groups. It is the major microspecies at pH > 9.4. It has a role as a human metabolite. It is a conjugate base of a L-cystine.
24905142	0.5984396 7.9810452 -2.336118 -2.9200153 2.6300142 -6.0487924 -11.302689 5.9890027 0.4264499 4.6091385 5.4417357 -8.899164 0.056233376 12.450727 5.05277 0.07471803 4.513139 1.4382707 -11.483195 5.0419326 -7.7126136 0.31722403 -6.4768085 -4.614196 -3.7002637 -0.8623436 -2.9236574 8.775691 -1.7997082 -4.950226 2.1981435 3.084371 3.8193069 4.4458184 5.8556476 1.0556672 3.147231 2.7276702 3.184761 -3.113433 -3.5200205 1.5687925 1.3918196 -2.1410258 -2.5186188 -1.7783782 8.190963 -3.6839125 -0.200366 2.5269232 5.935016 -2.212823 3.0221334 2.8372352 -1.5926244 -1.1497462 -1.4325556 -4.1783385 -5.9668612 -3.6647696 -0.7861333 -2.764985 0.092734285 2.9409516 -3.367588 -0.18991522 -2.676563 2.4135442 -0.29280338 4.041818 -1.7767049 1.4990224 -2.9651046 -2.8777218 -2.2883022 1.4073501 -4.9386754 9.117712 7.550534 8.081459 0.65853757 -2.830171 3.754077 5.908995 -1.6018298 -0.31588942 5.1841526 -2.6673114 9.449451 -8.235455 -3.5759292 -7.5214677 -1.1362131 -1.3005544 -1.516911 3.2350388 -0.79400396 -1.6487044 -4.8285193 0.52381843 -2.8698912 -5.576737 -6.791116 -0.3716218 6.664682 -0.6822841 2.1881855 -3.7278583 -1.8178737 5.4168124 -4.328342 -1.1282533 -1.1453655 -4.390146 11.7487755 -5.714357 3.4327192 2.1326268 8.649297 8.475107 4.46142 -2.341837 -11.225558 -0.64405507 9.818401 -5.393669 12.811851 4.3919353 -0.13367712 4.999888 5.3445134 2.9124026 -11.307838 5.375327 13.369388 3.1005874 0.82305944 -5.511 5.5909624 11.140669 -0.048271894 -2.1335475 1.8422282 8.046957 6.935943 -4.261605 -4.0590215 7.454376 -10.250677 2.4026718 7.6899414 -0.6112202 -13.9657955 0.52299047 -2.9100752 -2.7618067 6.2480564 2.9902897 3.7525098 -8.781297 -0.091248944 -0.8221984 -9.781947 -3.5624652 1.7672143 -10.496311 11.873459 2.6792018 0.91394484 -2.4925413 -3.2157362 -6.1209183 9.341962 -5.0786767 3.7985675 -2.2595913 -1.6963332 -1.7444007 0.5292161 2.9870894 5.7774773 -1.9128873 -0.65106565 -3.7143831 9.786424 -3.294007 -3.4440534 2.5187469 -2.6642368 -0.9887625 14.719453 -0.5479361 -0.6272451 -3.3156586 -6.5333323 -1.1687607 -2.0433614 -5.1493206 -0.7184916 -1.9001032 8.274269 -7.5036798 4.143815 3.8723073 1.1468914 7.748413 1.8632822 -4.0081663 7.883578 7.564698 -0.16429664 8.260656 3.3605268 8.661016 6.456216 6.232047 2.4828894 4.5750966 -4.517244 -1.4935997 3.933641 -17.235207 -6.5561275 -4.434962 -5.9175587 -3.2045484 5.280269 -8.475237 3.4114728 -5.358482 -4.501046 6.7135406 2.8957608 -2.488499 -0.29658917 3.371081 1.0707155 1.7712471 4.8840404 -0.9773279 0.22059059 -10.322051 -7.5929523 0.6822021 -0.50404245 -1.3553903 5.66396 1.3343067 -3.2201464 -1.2903867 4.798235 3.7739315 7.9571314 -0.5538438 -5.0404954 5.1576214 3.596094 -10.638893 0.8214986 -7.4065056 -4.6315126 -1.3425452 -5.6208267 5.9187994 -8.053349 -1.4385552 -3.23221 0.41993824 1.4646198 6.3163843 2.3640437 1.1491734 1.4192212 8.241388 13.75368 -7.2805176 3.8408327 -0.29506242 -3.086889 -3.3365624 -3.862494 -7.619949 -3.0574963 4.652378 2.0509093 -8.758242 0.20054196 -3.9790616 2.690299 -4.244098 2.9024954 1.2253402 5.9487815 -3.5237317 1.013005 -6.038354 0.8460786 2.355633 -1.5728308 2.8393447	PP121 is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidine which is substituted by a cyclopentyl, 1H-pyrrolo[2,3-b]pyridin-5-yl, and amino groups at positions 1, 3 and 4, respectively. It is a dual inhibitor of tyrosine and phosphoinositide kinases and exhibits anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a tyrosine kinase inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, a pyrrolopyridine, a member of cyclopentanes and an aromatic amine.
11966251	1.0751914 2.5429225 1.1515043 -2.6902044 -4.961353 -4.573839 -0.6609134 0.9472662 -2.4355578 1.4127309 4.5881286 -1.6344575 1.7417194 -3.588798 -1.6423864 -2.5755036 -0.45619857 -0.7398106 -3.965707 1.965484 -4.752032 -4.256233 -1.6552218 -4.4352016 -3.2632828 1.0811365 1.7468138 4.0298877 -0.3219766 -4.203639 -3.7648275 -4.6219068 2.3753262 3.6891937 2.4193046 2.4446151 0.9050562 1.9421542 2.5377793 6.1589704 -3.1337872 -1.7020231 1.3634163 -1.6855509 -2.514117 1.1980829 0.76739025 -1.9539001 -3.7351146 -0.76041794 5.892985 0.4594331 2.3575914 3.4721894 3.582912 3.2011738 0.014938392 -1.6308777 -1.3487504 -0.47935903 0.7737371 -0.35040635 0.17102063 2.3047233 -2.9062707 3.7556531 3.616647 0.6086167 2.6645875 -0.61937475 2.7129087 5.7457542 -3.99333 -2.3942966 -3.9046233 -1.5996212 -2.3257685 -0.40137154 0.8040732 2.7624476 -2.5241218 -3.8929863 -1.1205125 1.353959 2.598578 -3.754293 -2.6196291 3.0306833 1.4963467 2.082803 -0.23847306 -0.5130584 -0.36654562 2.9883194 -3.5149152 2.4193997 1.581476 -2.0618649 -3.8056 -0.6779015 4.587141 -1.4509507 -2.7717843 -3.6362772 -1.9416376 -0.98330426 -1.3348898 -0.70717704 -0.72837216 3.1079388 -0.13755798 -2.2505682 -2.537736 -0.3265854 0.42516077 0.8021802 0.88466644 1.1874267 1.3484123 1.1110568 1.699126 -3.7273362 -1.3159224 -1.8715167 -0.42558646 -2.9166365 4.6855607 4.4720597 0.23692676 -0.024129584 3.344563 -1.8368093 -5.6938515 4.216744 3.3246274 1.8179259 0.72940254 -1.2786214 6.3028383 -1.0534981 1.5995163 0.53877056 0.0702254 3.7627048 4.512709 -6.297918 -1.399246 3.193833 1.6111093 -0.50357056 -1.2026801 -0.29961383 -2.1828804 -0.8975652 2.4858246 0.28237125 4.60665 0.5653367 0.2775019 -0.6957729 -4.627259 1.589208 0.3560315 -2.6185586 -0.5796488 -6.07579 6.123787 3.3200247 -4.8012204 1.2487208 -2.0405319 2.123746 1.4598607 0.4757882 1.6041949 -2.6504052 3.2436478 1.2489829 0.05859404 -4.0920296 4.013611 -0.26934433 -4.2282033 0.56824857 0.43345207 0.30354422 -5.8972774 2.3343008 1.0276209 1.2651844 5.072787 4.8898697 2.5138037 -1.2076411 -2.4569192 0.492895 5.122837 -0.44293073 0.03154786 -0.89569455 -3.4233801 -0.36324894 1.6644616 3.706889 -0.7466821 -1.5569844 2.5874975 0.019676775 2.581409 1.9233941 -1.7450311 0.7194496 1.8774531 -0.82820225 5.7018323 -1.0385873 -4.224821 -2.0299044 1.9799123 3.3967927 2.8443274 1.0799439 -3.7986696 1.5771558 -4.9135566 0.96306676 0.4297835 -0.9620237 -1.7530733 1.1550305 1.9562039 3.6466339 -1.9120489 -0.5111749 2.209673 -0.0938521 1.7851057 -1.6294068 -2.3150606 1.0676562 1.9113507 -0.55616397 -2.0867815 0.4992719 -0.45840985 -3.3666744 1.040234 2.3058658 -4.7428575 -1.3172251 3.0917218 1.5298412 0.2972743 1.496769 -1.5031947 -0.27345148 3.015602 -0.68130994 1.8372487 -2.1167798 0.9657047 -2.3636913 0.79352474 -0.74869746 -1.4781234 0.2719018 0.9983927 0.58737993 3.0887368 -2.489585 -1.24446 0.44372725 4.0792804 4.957002 3.3964834 -1.550484 1.3028704 0.80581844 -3.282416 -0.934019 -3.8827622 0.39860874 -2.1146553 -0.6321523 1.3580242 0.48720986 -0.3948726 0.10990276 -0.40908638 0.061769053 6.997698 1.2596319 0.87851155 -3.4638803 1.3437128 -1.3942069 0.45352116 1.8711451 3.683822 0.5556456	2,5-dichloro-4-oxohex-2-enedioate(2-) is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2,5-dichloro-4-oxohex-2-enedioic acid. It derives from a 4-oxohex-2-enedioate. It is a conjugate base of a 2,5-dichloro-4-oxohex-2-enedioic acid.
101524168	-1.3339152 4.6092744 -0.7780169 -1.6955166 -0.7148505 -9.85653 -2.8380811 1.2813419 3.9493356 2.099784 1.9856126 -4.326128 -3.12669 6.1461487 4.0290117 0.8979324 4.6445827 -2.2432508 -12.832158 6.44086 -3.38186 -7.5157228 -2.9592366 -5.50835 -2.7031476 -0.3353875 0.10938804 6.184152 0.10026504 -2.8955798 1.5841513 -1.2772431 3.618512 5.092937 6.3811436 2.5015552 -0.14652199 4.037363 -0.14752206 0.26253176 -6.387852 2.9376168 0.4345091 -2.0959022 -0.72849786 -1.2869738 3.6256146 0.03813383 -1.6181347 8.87384 5.829654 -1.439177 3.8031178 2.1609614 3.4359972 0.980643 -3.3747134 1.6023239 -2.5004153 -0.7060975 0.58001006 -4.144613 -0.97950727 3.5785403 -2.9385567 -0.32197374 1.7542434 2.4371061 -1.0805632 -1.2672044 1.0038254 1.8207291 -3.466458 1.845432 -0.24903391 -3.8039036 -8.430563 7.466817 4.153677 3.8717792 -2.6119335 -5.6145935 -0.9552057 1.1159428 0.87333894 -2.6127715 1.0574135 -0.72463495 6.135446 -2.6948087 -0.7047891 -3.9766574 -0.46233454 1.6114286 -0.5636094 -0.4046036 3.2056565 -0.5155628 -3.4926903 -2.2128527 2.50768 -3.540947 -7.498257 -2.2407393 6.8731303 2.0010636 -1.8865491 -1.8946303 1.0422704 0.9866068 -3.2485688 0.20023084 0.121931665 -1.1029643 8.977764 -5.024368 -0.5357627 2.609501 4.8106647 4.997973 4.062073 0.7533886 -6.217545 -3.3078656 5.359276 -8.79492 6.782477 5.5405946 -6.503812 2.3333275 0.49276203 2.4425373 -8.5415535 4.688367 10.385167 4.1613894 1.5879147 -4.051792 6.418841 7.762465 -2.8554416 -0.7711086 -0.023014992 3.0085337 10.555107 -5.812964 -3.6879733 5.535672 -6.051136 1.7183139 6.4850426 -1.1422503 -8.478748 1.8882217 -0.6920889 3.3225546 9.257535 2.5651436 6.062314 -5.351422 -7.6538124 -0.55097556 -3.4960103 -1.016833 3.7859707 -3.0561647 14.370235 4.571787 -5.1558347 -2.9972954 2.722463 3.2048109 6.092271 -2.0453618 0.71935076 0.21895252 6.0847964 4.5904346 -4.1004534 0.8152257 -0.50509346 -1.2695624 -8.243776 -0.43691784 2.7793179 -1.3461295 -0.88927424 -2.4724317 -0.022634272 0.0889453 5.061908 0.86342037 1.9506471 1.4786662 -3.5477493 2.353758 2.9516828 0.0064472854 0.51576173 -0.6819399 -0.0054797605 -3.2252862 2.8555307 6.833734 1.7644278 -0.43151787 0.4026093 -1.0916554 2.9099936 4.506888 0.08273311 1.72509 -2.9118361 -1.2084831 1.8973069 2.877778 -1.4544171 0.20884936 1.8031723 -4.4273396 0.9687048 -3.4562001 -4.3205214 3.0291314 -4.3729205 -3.5185783 -0.34492683 1.4978836 1.6531024 -1.5702033 2.2028565 4.6665196 0.5450353 0.80717623 -2.3886201 0.48466212 1.938963 0.53785646 -4.1621394 -2.7666714 -1.6260811 -3.3737607 -2.699272 1.1376808 3.6183963 -1.5398383 1.9408991 -1.2156616 -2.6257486 0.10689326 2.592444 3.596139 -1.1145203 1.8780777 -0.34570077 2.4662652 2.2690616 -8.120646 -0.7044158 -0.69241214 -3.9129364 -3.6409883 -1.4993613 1.1257219 -3.0057096 -2.3962922 1.8309284 1.5700535 3.1462386 1.8765129 2.432992 -0.16972782 0.8073026 5.590622 9.378951 2.6770997 1.7554102 -0.3418805 0.97836953 1.342567 -3.3492777 -4.3715754 -1.176993 2.7704883 4.585115 -5.856983 -0.48527148 -2.847848 5.820549 1.0570544 2.279779 -2.5342693 9.744025 -1.7329199 1.6375601 -7.8598413 0.99648404 -2.9864352 3.9534595 3.7213504	2,3-dihydroxybenzoic acid 3-O-beta-D-xyloside is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid in which the hydrogen at position 3 is replaced by a beta-D-xylosyloxy group. It has a role as a plant metabolite. It is a beta-D-xyloside and a monohydroxybenzoic acid. It derives from a 2,3-dihydroxybenzoic acid.
122164839	-2.1047683 2.2788072 -0.85282665 -1.0621907 -0.21711618 -5.464233 -5.0975256 1.1311159 -1.6242253 2.914526 6.918606 -4.94624 1.1980371 8.227914 4.643261 -2.417484 1.9528298 -0.7442781 -7.994697 5.2843423 -4.2429714 -1.3302041 0.2648309 -4.7522097 -1.8835058 -1.8728614 -0.47385636 6.2020907 -4.0547037 -0.5584628 -0.7325429 -1.5043719 0.73793566 3.4656923 1.2705972 2.8054264 -0.11872584 3.5472116 -0.8311199 -1.5703773 -0.096505634 0.6354429 1.0036635 -1.3346618 0.48280948 -3.8934937 5.04245 -4.4981303 -1.0212927 3.121296 4.674543 -0.50184244 4.061522 3.6954534 -1.0848145 2.0763233 -4.0263987 -0.4385995 -2.8953557 -0.9756791 -0.90467274 -0.059928443 -3.490867 2.5661333 -0.8453705 -0.21794242 0.5936695 -0.5941066 2.4282644 -0.056375265 2.6684673 -0.6363927 -0.36797 0.9190623 -2.4591365 -2.0252128 -7.1088705 7.6165338 6.5291877 6.554032 1.022008 -3.23074 -0.09213105 0.5622724 0.1784641 -1.071933 -3.7345567 -0.76138616 6.349615 -1.1989853 -2.2840536 -1.5823569 -0.56433845 1.2656673 0.9241319 0.62578595 4.3112454 -1.9576808 -2.283699 1.4885046 -1.4141531 -2.954825 -4.875151 -0.6450207 0.08585501 1.9991187 -0.1695987 -6.588254 2.8337994 0.97177345 -5.0751514 -1.4654613 -2.6781244 -1.9237535 3.0802832 -0.2272141 1.0841731 -0.01979813 0.2838049 4.7173595 4.315324 -0.6327649 -3.0788648 -3.4718795 5.0850496 -5.3446355 3.719117 0.68085605 -1.5537312 0.9340917 1.6222324 -2.3701935 -4.346836 0.9266106 3.5939612 2.1192086 2.1979249 -3.1929054 2.3257504 3.9807813 -3.7307503 -0.25071198 -1.2522174 0.91710895 7.208475 -3.4750907 -1.5574381 1.8899175 -2.481623 1.2379074 3.9960322 -2.813836 -5.6098695 0.3435874 0.5696921 2.1195228 1.3613609 0.43778175 2.5119634 -3.015489 -1.9565187 1.083289 -2.5107431 0.58933467 4.785221 -1.5408564 3.4571345 2.7965863 -2.2811882 -1.4007305 2.33831 1.4203138 2.89027 -1.868919 1.9662421 -0.8282182 4.8685217 2.4597635 -1.5273856 0.41851375 2.638814 2.9368472 -3.132437 -1.6373639 3.3733175 -0.96483135 -4.897347 1.2475368 1.1977218 1.1753247 4.3244114 1.0101415 1.9388894 0.67620605 -2.6759932 -0.6880933 4.2304626 -1.3656683 0.5851377 -0.6575291 -0.5999532 -5.5187874 4.477441 3.0843127 0.4439224 0.546626 -1.4809871 -1.156947 3.6680741 3.6654122 -2.9660022 3.1421232 -0.30905092 -0.61886233 3.268724 -0.31585398 0.07299293 -0.12693435 -0.43305317 -1.2331326 0.8572223 -2.7043705 -5.1731334 0.97681 -4.2896147 -1.6353258 3.6511943 0.36666697 0.8298682 -1.3065472 0.8682917 6.907233 2.2746425 -2.1384218 -0.3583377 -0.37882775 0.5892738 -0.055035293 -1.7660666 -1.5267286 1.2061077 -2.4154615 0.5455762 -2.0272758 -0.4438369 0.61091256 3.3475916 -1.5082476 -2.102282 1.3045074 -0.9811773 4.0446744 3.6104648 -0.3763814 -3.0764046 -0.9146334 1.4993603 -3.8896217 0.36590737 -3.2510655 -0.08023887 -2.6244378 -2.201055 0.75867105 -4.1591177 -0.9505346 -1.1421005 2.0205545 -0.14308518 4.201641 0.17192751 -2.848592 0.9396112 6.6998453 5.768797 -2.6361141 3.7409735 3.7944126 3.9776673 -2.54136 -7.5911317 -4.3888807 -6.265685 5.2054563 5.3343697 -4.0997267 3.984305 -1.6916041 5.0710196 0.66876817 3.0203698 0.2827632 6.0842943 -1.1495813 1.5821329 -1.329957 -0.8753829 -0.22851562 2.3500378 3.8370793	4-vinylguaiacol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of 4-vinylguaiacol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 4-vinylguaiacol sulfate.
16725726	3.7781596 8.30762 -3.2271762 -2.9481308 -1.9019448 -1.3860445 -12.412602 4.385646 -1.6068283 6.507966 8.767429 -9.744246 0.33572233 13.196013 1.7780367 -3.7475898 9.02527 2.2096639 -16.183481 4.922712 -6.2189546 -0.20034312 -6.622139 -7.540416 -8.648411 0.33194757 -1.798401 10.958419 -3.3305871 -6.8741217 3.6356647 3.650824 3.639248 10.152288 8.494091 2.535538 2.2425656 4.590786 2.0924947 -5.0512266 -3.3067694 0.7051128 0.22158217 -3.8122563 -3.6502047 -0.30364057 8.654971 -4.3262596 0.35481316 2.2433577 7.4596515 -1.2196596 5.1154985 5.6144023 -0.8496022 2.0435338 1.8464525 -3.6642468 -6.566759 -4.9859934 1.5150146 -6.092665 0.38929024 8.390968 -1.4579731 -1.8533733 1.180471 1.8840286 -1.1654271 3.6218224 -0.27965373 0.38810903 -6.661335 -1.5948088 -2.1902645 1.6863728 -4.3945446 10.140347 10.206274 7.1927075 -1.0449417 -3.1985507 2.5534601 10.544625 -0.5655584 -1.8568518 5.2307014 0.24450563 14.096304 -7.735526 -4.513504 -7.34102 0.33050594 -1.4166893 -1.5106409 6.8406053 0.68429446 -1.685987 -0.81364334 4.268926 1.3102947 -5.637953 -7.491901 -0.6831256 3.289404 1.8000071 1.9317145 1.7488744 -1.5993961 9.375704 -5.698456 -1.0213426 -4.569124 -6.9375277 10.074599 -4.53516 -0.9596567 3.1380422 8.070425 9.495462 5.632122 -2.546943 -10.962458 -1.2832438 8.838079 -9.301106 16.161793 5.928126 -0.20017108 9.319614 5.624291 -1.5479758 -13.342745 6.539292 15.183958 2.77847 3.9938571 -0.62535214 8.329356 10.016421 -3.6003299 -3.315672 3.067548 8.079038 8.493366 -7.31767 -8.616384 11.862695 -9.801787 1.5886064 5.3936386 -2.146202 -13.192572 2.334957 -2.4120872 -2.3239996 5.387422 6.2562246 4.5296984 -6.2784705 -1.8536282 -1.207905 -13.584998 -2.9230146 1.5669106 -8.827037 14.991227 7.5689545 0.11667867 -2.7432735 -1.5079575 -2.392347 10.219883 -5.9513044 4.5740843 -2.1706047 3.4960215 2.957826 -1.7156591 4.255555 2.946721 -1.7430036 -0.0373369 -2.4345722 7.9210615 -1.6445711 -1.9197469 4.1466312 0.19156027 -0.0014685839 12.068787 1.1733639 -1.0298858 -3.9211187 -1.9842196 0.77556837 -3.8368511 -5.6304045 2.8736694 -0.17657101 6.959677 -4.9903207 2.428077 4.5453086 -0.099420786 5.5373 -0.83064485 -5.50597 6.222231 4.2476845 1.3458873 9.170551 4.3850965 8.262818 8.095693 6.743572 2.0318375 5.317567 -2.9260578 1.4713916 5.418737 -16.685469 -6.8832574 -4.133468 -9.471977 -3.9556317 5.3425646 -9.830822 2.8198586 -2.5144398 -4.231864 7.2294846 2.793291 -2.5155215 0.1428884 4.353318 2.3387482 3.3566337 3.904648 -3.0387304 3.0156815 -11.495433 -6.0579467 -0.077846825 -0.8376118 0.24009906 8.544861 1.1113614 -4.3868294 1.0836998 5.4666195 5.548511 11.585769 1.9539433 -5.3843613 2.7679994 3.8520982 -10.713854 -0.80891466 -9.122564 -3.5298948 -0.15617287 -7.9560294 4.6417246 -5.7946167 -1.7911849 -0.77459335 0.830167 4.4224076 5.626033 2.1061466 -0.049364656 2.1495702 7.196179 15.998202 -6.603257 1.0786968 1.0454446 -1.8584621 -3.296506 -6.8669834 -7.677 -6.2643986 4.3495755 5.058007 -5.192939 -1.9965706 -4.4690022 4.5044293 -1.3941758 4.866532 1.6299075 11.597325 -5.656734 3.093268 -9.095693 0.49513337 5.218663 -0.65960675 2.3646586	GSK690693 is a member of the class of imidazopyridines that is 4-(1-ethylimidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol carrying additional 2-(4-amino-1,2,5-oxadiazol-3-yl and [(3S)-piperidin-3-yl]methoxy substituents at positions 4 and 7 respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is an imidazopyridine, a member of piperidines, a 1,2,5-oxadiazole, an aromatic ether, a tertiary alcohol, an acetylenic compound, an aromatic amine and a primary amino compound.
17434	3.5175917 6.016701 1.0769585 -1.6165487 0.7418496 -1.585652 -1.1736882 1.6564347 -2.9988644 4.7082777 8.657123 -5.613886 4.784985 1.9710174 0.64593804 -3.4125662 2.102216 -0.67312306 -8.476442 6.4062176 -2.8614805 -1.6582102 -2.766461 -4.692584 -4.79636 0.83748245 -0.88075024 4.85304 -3.3590994 -8.165123 -0.43856797 -0.76287234 -4.2083097 7.139718 6.0165396 1.8888929 -1.8883101 7.7369003 2.5313854 0.9732376 -1.9844956 1.9179533 -1.0100741 -2.3484166 -4.7155404 -0.7335813 2.4950721 -2.3148198 -1.1184793 1.3838071 7.1546073 -1.9951324 1.8400935 3.9412708 4.948883 -2.7862003 1.5312455 -3.1907542 -3.0719059 -1.208123 -2.670435 -4.735963 2.1585448 11.05225 -1.1489303 2.5265841 0.2273205 -2.4816928 1.8558438 1.9584367 -1.8030998 -0.52475655 -5.8059845 3.1012976 -1.4240295 2.224963 -4.3570657 2.1191783 1.3151813 2.985831 -2.6473324 0.41822028 -0.33115572 4.0755854 0.2920113 -0.45445168 2.83047 2.9070404 6.8594985 -2.4284115 -1.5632939 3.6516218 1.176802 2.5717752 -1.3988812 0.9553324 5.212202 -2.5525641 5.853205 0.7017121 1.4488521 1.3748071 -1.3773773 0.795568 -5.3867126 0.7488159 3.4507318 -4.3643613 -3.0259736 8.797075 -4.155176 -1.7573892 -7.4374447 -1.1254141 -0.7701069 2.562228 -1.2864162 3.0442076 1.3794787 1.5212477 4.1964746 -0.30834427 -3.8739665 -1.460196 4.2955523 -8.343883 9.213626 4.443173 2.8009555 7.372889 7.8311324 -2.1560957 -7.0703425 8.819854 4.8140154 0.98677367 2.4002495 2.8820128 6.886537 3.1827743 -2.069857 1.915842 -2.6842816 0.17194125 6.7838755 -5.1165466 -0.79222244 6.325596 -3.5012755 3.6518345 1.2577305 0.5017091 -5.489925 1.2665709 -1.2992471 0.57094276 1.78974 5.496195 7.464 -3.682264 -8.3948345 -0.49213213 -7.874463 -0.55720633 2.5155892 -3.4716752 9.419211 7.6157207 -7.0872607 2.945093 4.104655 4.7632737 2.2068987 3.7580452 -0.19594914 -2.6845853 9.92708 4.99952 -3.1193748 -2.891275 1.3513108 2.3457317 -2.1360316 0.75447327 3.1562607 1.1201398 -3.1724126 1.7601681 -0.43466327 -0.07431379 3.2241569 4.896794 0.79020745 -2.3743842 2.0191662 -0.60740274 1.8813175 0.6961417 0.61648095 1.6221595 -3.274123 -2.6046007 1.5168979 3.6063619 0.90004677 -0.35799938 1.0514872 1.04602 1.0387088 4.8674874 -2.517797 -0.27756 4.0403485 -1.143189 2.051007 5.0696898 -3.878908 3.061493 4.9020486 1.3559816 -2.1210825 0.042056452 -3.240465 2.2072525 -9.03534 0.704485 -0.6535714 -0.58891755 -0.33161145 -0.7232378 5.704647 4.4283724 -2.7282288 -4.764767 0.53848815 4.9067135 4.054601 -1.6858977 -1.563266 -0.24967282 2.6079607 1.0355572 3.8695505 -1.6842452 -1.7918445 -2.7951586 3.6401787 -1.6574125 -2.5928829 1.158891 2.141767 0.07590769 3.5111105 -2.6468067 0.26111424 0.41968563 1.516391 -3.7293339 -1.0103974 -2.019989 2.3510756 -0.42102122 -5.3453608 -3.934751 4.1858606 0.3054564 2.5790565 -0.17576027 4.4821343 0.87275636 -0.043333963 -1.861741 6.2408633 1.3371949 6.5618615 -1.2391422 -0.25941864 -2.8410144 3.8728943 -2.9223676 -1.4751595 -4.394379 -5.1668067 2.3545413 3.6617866 1.663362 5.530235 -3.4830086 0.84597933 0.30860054 5.3767505 0.8926306 3.8284833 -2.87857 4.373302 -4.2298436 -1.1104863 3.6389434 1.4478962 2.6386364	Mecarbam is an organic thiophosphate that is O,O-diethyl hydrogen phosphorodithioate in which the hydrogen attached to a sulfur is replaced by a 2-[(ethoxycarbonyl)(methyl)amino]-2-oxoethyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a carbamate ester.
24796648	-0.27069736 1.9142417 -0.6480328 -3.0257385 -0.42615998 -5.4268756 -1.5562221 1.6341177 -1.399647 3.0296063 4.350529 -5.552803 -0.35101086 2.3083267 1.9778044 -3.0899177 -0.085027486 0.65246236 -7.79389 2.1624136 -4.338046 -2.3044631 -1.1571745 -5.875124 -2.5954404 0.82337266 0.08111696 7.5758963 -4.5775924 -2.4488537 -0.19918375 -2.0650752 -2.1651638 4.884277 6.3687706 4.3961434 -2.6448922 6.2299476 -2.8769317 0.7416981 0.44370893 -3.3638158 0.04497628 -0.271772 -6.309834 0.16439155 1.6168509 0.2231707 -0.7988939 5.70767 3.4619205 2.3204124 5.051614 3.3693888 0.6135855 -1.5799276 -1.9406672 0.92623687 -0.44540238 -4.1167583 0.18426426 -5.2602754 0.5473685 6.1689987 -0.92680365 1.2037407 2.0784655 -0.141628 2.3642187 -2.2812366 1.8278124 -0.043186665 -2.956564 0.95183873 -1.9995738 -0.7733115 -4.3132157 6.6080604 3.5835905 3.9505827 -1.6722653 0.09552534 -0.443669 4.64792 0.56952524 -1.7302245 -1.2198838 1.2121803 8.159613 -3.4288325 -0.12908566 1.0689493 1.5384516 -0.60265 -0.7142928 0.29207996 2.3298647 -0.57042545 0.71438885 3.7757168 -0.020379797 1.8440127 -4.097842 0.5838983 -2.4055903 2.377894 -1.8697081 -0.9009615 2.1440413 4.0643625 -6.682011 0.49907684 -4.424575 -2.0177548 0.33768272 0.39863297 -1.1942592 3.9457664 1.4536753 8.0609455 6.9777074 2.1639192 -1.7851456 -1.0499092 3.3689392 -9.20589 6.9158297 5.4319506 -2.3234997 4.133155 6.9352527 -4.856095 -2.7609282 3.3750162 3.0450559 -1.893103 3.2861478 0.35278568 7.183924 1.9509699 -5.043445 0.32166374 -0.29496717 1.5586473 6.9615426 -7.768493 -3.7418365 5.680071 -4.6863647 -0.96688557 1.0164788 -2.9824853 -2.7531948 1.0525297 -0.7237263 1.0599356 1.602431 3.6381953 7.4794917 -0.83109665 -4.9758005 1.8711321 -3.476852 -2.0307896 3.2377844 -0.21885182 3.5666766 4.2116423 -3.7189271 1.5798956 3.2725754 5.8940945 0.7032254 0.790676 -1.8973893 -0.5604879 7.569348 4.9206405 -5.491915 -6.119238 -0.13880774 3.948866 -2.5821762 0.66504216 4.0448422 3.7637558 -0.9837315 0.84454566 2.6662915 4.7274256 2.396563 7.6920896 0.8898047 0.010152057 0.867533 -0.6231674 3.662495 3.2003307 2.0310576 1.0216993 -2.899952 -1.5597335 3.84601 3.535301 1.8308315 -1.3479941 0.037437767 -0.7942307 1.2957773 1.6159371 -3.1342978 -1.0701225 -0.43018574 -4.446969 0.77241397 -0.36835894 -0.47320652 -1.9474405 2.090557 -2.016941 -3.4135084 2.7848945 -4.3107004 2.4453456 -7.843641 -0.55784816 -3.1534376 2.1301055 -1.5221138 4.2306266 1.6361871 3.8042104 -1.3431213 -1.4849763 1.508633 -0.71096385 6.0369363 -0.7594222 -5.3525577 -2.5908446 -1.9462205 -0.15320843 1.7594222 -1.0107878 0.58416736 2.7965093 1.5856423 -2.276201 -3.2225814 3.1116357 2.7998133 1.0408343 0.74710226 1.9459456 -0.42342073 -2.085596 3.495628 -3.3813043 -2.9246542 -0.99375695 1.7754861 -2.643635 -0.5741348 -0.5907619 2.5141904 -0.5703488 2.02551 -0.2891086 2.482542 -0.1400108 -1.6795763 -3.7896023 -0.79958755 3.0391126 3.8121598 5.2373176 0.25627646 -0.9510169 4.6107874 -3.3275867 -5.283217 1.0155284 -2.4826162 2.146091 7.191897 0.047135398 1.0522491 -1.5389992 6.064521 4.352486 5.2673764 -0.4651097 4.852524 -2.9639163 0.69530994 -3.5547554 0.124153435 0.3915702 2.4313254 2.243058	(3Z)-9-methyldec-3-en-1-yl hydrogen sulfate is a sulfuric ester obtained by the formal condensation of (3Z)-9-methyldec-3-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-9-methyldec-3-en-1-yl sulfate.
5281115	5.0106125 5.369978 1.2593911 -6.057042 -0.5105599 -4.273344 -4.4368153 4.213082 -7.409205 5.575262 8.087597 -5.9710793 4.505581 0.4621767 0.6954216 -5.4805574 3.9373558 5.095904 -10.529669 1.5739095 -2.0140212 -3.7560792 -0.3462178 -9.161429 -3.8887997 3.733121 3.5383387 8.969274 -4.984329 -6.2360506 -0.5303588 -2.896832 -1.849868 4.925151 9.694522 6.350446 -1.2751304 7.513238 0.8083446 4.6981 0.39344501 -5.6491637 -0.21750276 -0.95347434 -6.6719866 3.766165 -1.3614501 1.5876855 -1.5369983 1.5207225 5.528282 4.747675 4.0459814 5.2024865 0.2818929 -4.902728 -1.7056487 -0.41539794 2.4207978 -4.0097303 0.37770283 -6.7723956 -0.93163955 9.332727 3.4464154 1.1540648 1.1689262 -0.91186184 4.703624 -5.842886 4.321081 -1.9985754 -4.984871 2.0673668 -1.6689554 0.66505265 -3.0671823 6.1127114 2.5014658 3.0660093 -3.9842136 0.30460927 0.67032033 8.950254 1.1018713 -0.7159219 -2.1004605 -0.08291514 9.059676 -4.834178 3.1460373 4.677455 6.4598107 -1.0611227 -0.8723252 -0.12282084 -0.37717682 -0.30376485 1.7286098 3.9673157 3.5770218 1.559211 -4.9419627 -1.0785974 -6.004899 6.107697 -0.5845503 1.090035 3.6624017 5.164646 -3.408149 2.4965715 -8.519567 -4.1093493 -1.2412075 -0.28107852 -4.0710793 6.0400147 4.694177 8.707562 10.285813 0.3799185 1.7124897 0.7754411 5.201318 -13.879545 6.5179377 8.610404 -1.5147688 6.3118215 8.368765 -5.11698 -3.8846307 3.1352367 6.368085 -4.1601524 2.5325856 1.2297673 11.379264 2.8330479 -3.6975632 1.1030736 2.0151403 3.8007069 7.8373413 -13.295118 -5.073348 7.639076 -6.6190023 -1.1224433 -0.90887123 -1.5364263 -7.19133 3.222693 -0.46107727 -0.31443936 1.2196574 7.7756405 12.391262 -0.9516597 -9.991542 5.1883497 -1.5720459 -4.7351995 7.5791235 0.1826433 3.5759568 9.992329 -3.304258 4.764201 1.3640501 8.070559 -0.9492773 3.205372 -2.7208898 2.3373396 11.140191 2.997014 -7.0741863 -6.0450225 2.7255769 1.0323675 -5.688317 -0.35304314 5.5099163 3.9534607 -4.395264 -0.65223986 1.9949132 5.6837554 2.5213351 10.569889 0.32230997 -2.4873612 2.5994656 3.9850974 5.275215 3.6483572 5.8976536 2.270779 -1.2475342 1.495473 1.3349602 0.8144721 0.43569037 -5.345871 1.577955 -3.068451 2.6805742 -1.2297251 -2.7568884 2.6192937 5.9674506 -7.5267277 4.4143515 -4.1579714 -1.8937765 -4.774961 6.616023 -2.990614 -2.8051193 8.298801 -5.443735 3.7754529 -13.102632 3.5770342 -5.4392667 -0.053809613 -3.4889407 4.931829 2.2785003 2.0288658 -1.1458253 -3.3746104 1.1210951 -0.8027672 5.903131 -2.764083 -4.5658545 -5.221756 -3.424396 -1.9474398 1.2902219 -2.5555594 -0.051610157 4.621312 -0.33869463 -0.2363394 -3.8987951 7.553065 6.026357 0.16253138 -0.45843107 1.1732085 1.8103056 -4.2725086 7.5574474 -3.0237525 -7.126812 -5.3909354 2.9137468 -6.065028 -2.739008 -3.221864 1.982799 2.2716703 5.644778 -4.0942216 6.7131715 -1.7608701 -4.5605464 -3.1021075 1.7064477 2.4860144 -1.3588575 9.518379 -2.0865784 1.0972587 5.2053223 -4.257205 -7.1704564 4.036026 -3.4030168 -0.11166531 6.185257 4.570317 1.7420645 -1.4107945 6.4447794 6.6174483 6.5105767 2.0108542 3.1761634 0.1736598 1.9813445 -2.4758463 2.527879 1.8491976 3.8817298 3.6594903	(9Z,11E,13E)-octadeca-9,11,13-trienoic acid is a conjugated linolenic acid having three fully-conjugated double bonds at positions 9, 11 and 13, in cis, trans and trans configurations, respectively.
533	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Selane is a selenium hydride and a mononuclear parent hydride. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a selenonium. It is a conjugate acid of a selanide.
23679005	-2.5002303 0.68814546 -0.9174831 -1.0143183 0.6775559 -6.333835 -3.5225985 1.1009932 -0.9138034 2.057782 6.259906 -5.1270976 -0.22208987 5.765156 4.846929 -2.1062624 0.4319383 0.14507882 -7.4272103 3.4788082 -3.650286 -2.1221263 1.2330934 -3.283356 0.59464514 -1.2340591 -0.65242326 4.35519 -3.1361902 -1.2689186 -0.8924711 -1.5841844 1.2569729 3.7984912 -0.54857564 3.0961828 -0.43730512 2.086457 0.002554603 -1.3703226 -1.004179 0.63974535 0.7227773 -1.7481215 -0.32679275 -1.7998109 6.054722 -3.8151197 -1.1751658 3.945584 3.940062 0.4107281 3.5013752 3.214941 -1.381185 2.6319149 -4.199868 -1.3410496 -3.2887363 -1.6968944 0.1595626 -0.76884526 -1.7308435 0.1153107 -1.8741329 -0.94254375 1.4862211 1.1264154 -0.09147462 2.237498 2.5698588 -1.7693033 -0.1023245 0.6929326 -2.2648623 -3.1236262 -4.5948677 5.690099 6.092523 5.429777 1.5697043 -3.4176598 -1.3919661 0.13916302 0.08104804 -1.2371913 -2.9752023 0.06614539 5.559272 -0.37522352 -0.8236659 -3.1778247 -1.5470734 0.737949 0.93226004 2.2040277 4.030199 -1.112298 -2.730147 1.2428408 -2.293716 -2.7196186 -4.8964825 -0.15228713 1.7221043 0.8644581 -1.2384297 -4.286919 2.4159837 0.45681006 -5.9842825 -0.80785644 -1.047551 -1.9769926 4.204315 0.009369098 2.0517933 -0.27323708 -0.8198142 4.911693 3.8151917 -0.6888159 -3.3813548 -3.134771 4.4281263 -3.2702053 3.7646034 1.1583444 -1.1211301 1.941196 1.6695452 -0.5631687 -3.4921885 0.8166653 3.5477602 2.4927552 1.8330619 -2.993155 1.9384599 3.4828157 -3.295188 -0.91918886 -0.9408524 0.6052554 7.007152 -2.5919247 -2.3515124 1.9246049 -1.7238873 0.15805385 5.4036603 -3.7634356 -4.916039 -0.2792232 -1.3797114 2.0186558 3.1338813 -1.0010546 0.14050856 -2.2253435 -1.2965527 -0.19688596 -2.8602219 0.6134643 4.8064 -2.7950995 5.5285244 2.556451 -3.1949644 -2.384639 2.9361935 1.1051273 3.816989 -0.9550332 1.9456049 -0.20790157 4.113781 2.8363268 -2.608265 0.42335206 2.7381117 2.0679088 -4.0147743 -1.5689472 1.7853734 0.06694144 -3.2676294 2.7279131 0.5367205 0.940599 3.2895439 0.89336437 2.0283546 0.9440129 -3.874766 -1.6473811 3.2615712 -1.4939971 -0.84925157 -1.2908077 -0.1272407 -6.8459663 3.6137803 4.012793 0.5332861 0.8894604 -0.6079276 -0.1512304 3.9095616 3.8137367 -3.0968003 3.4936543 -0.49527836 0.73023283 2.9270387 -0.31019583 -0.38805234 1.3150002 -1.3740404 -1.7395793 1.0030376 -4.698035 -4.3813214 0.22648774 -2.7045767 -2.7500234 4.45587 -0.050520107 2.0478625 -2.0332417 2.146024 7.123494 0.21289605 -0.25547743 -1.2647991 0.3908327 -0.6961771 0.46539202 -1.0217062 -1.4229048 0.91830707 -2.8295925 -2.1990345 0.07058339 -0.4385213 -0.35270342 4.0783706 -1.2077847 -1.9708238 0.76493156 -0.4798194 4.169995 3.466836 0.18286034 -3.9717357 -0.9994958 0.2604534 -2.7317274 0.93627656 -2.9678833 0.4930067 -3.29486 -0.99856114 3.073401 -3.0285516 -1.4875202 -1.4145074 2.3809745 0.026753299 4.1445875 2.2132967 -2.3132083 1.1067591 7.2850347 6.5284657 -2.3337836 3.20756 2.2929552 2.558678 -1.2541921 -5.5902357 -3.9780326 -4.383576 4.5030165 6.0996976 -3.8985593 4.523281 -0.79316044 4.6825905 0.47570938 3.9357793 -0.45191008 4.969587 -2.0084558 1.050176 -2.1659696 -0.4445668 -0.015361153 3.8078754 2.7798297	Potassium 4-hydroxy-3-methoxybenzene-1-sulfonate is an organic potassium salt having 4-hydroxy-3-methoxybenzene-1-sulfonate as the counterion. Commonly used as an expectorant. It has a role as an expectorant. It is an organosulfonate salt and a potassium salt. It contains a 4-hydroxy-3-methoxybenzene-1-sulfonate.
9547058	7.9915514 16.521013 4.453747 -11.794732 3.5616715 -12.354879 -10.156593 8.623049 -13.513373 11.207827 20.233122 -13.959526 6.28978 -0.77710336 -0.4395181 -6.6084623 4.3415895 13.91165 -23.832956 2.8570895 -7.220372 -4.6215196 -0.074272424 -22.78796 -9.756864 12.598274 0.35743666 22.377455 -11.934811 -12.249507 1.3555884 -9.470681 -5.885368 10.414502 23.037163 12.818063 -5.5513496 25.188715 -2.8122282 9.945418 -0.91512936 -18.588842 -5.0787416 -7.232849 -21.198666 2.8682334 -2.1049545 5.798181 -3.459728 10.335132 17.544449 9.246315 14.053047 11.513699 8.960936 -15.9249115 0.39711645 -1.5160855 -1.1589924 -10.476544 -2.2635434 -20.956812 2.7809937 27.869518 9.426795 2.552558 2.0744727 -3.5340345 11.354962 -10.420082 4.232193 -2.1644363 -12.098887 10.048913 -3.8956888 6.101667 -7.284378 17.782896 7.057549 5.614556 -11.678443 -0.6624615 3.0349314 18.030249 3.1123195 -0.95826143 5.4412923 5.0010214 26.951984 -16.565037 4.311876 9.243341 15.255005 -5.2382317 -4.573133 -2.4896214 4.322639 -1.8560841 11.619058 13.051005 12.411532 9.023487 -11.196468 -2.508018 -18.361536 9.932763 3.994612 0.524078 9.436963 20.179678 -11.706343 5.7851744 -21.674465 -5.8713093 2.1013575 2.745171 -12.333753 9.954183 14.716477 18.250956 28.31403 4.5774736 -7.3897243 0.51796293 14.853798 -37.92307 20.688467 27.411114 -3.0132194 20.872952 23.385925 -15.733811 -9.86619 10.477863 19.01457 -7.119281 8.998403 4.1794105 27.180048 6.616966 -10.023027 1.1268882 2.9473157 9.691137 23.095268 -32.63174 -9.133744 26.409359 -20.197418 1.1258019 5.003834 -0.07314892 -18.385555 4.8598967 -9.281139 8.130933 8.845327 23.417433 32.466652 -5.484645 -22.367298 7.5367947 -11.59008 -13.213331 18.797438 1.2518245 11.842047 20.179077 -10.352167 14.184639 8.290108 18.095953 -1.5452888 2.8565974 -3.5368996 -0.05217816 30.051184 7.7423077 -19.305819 -19.110838 0.7028476 4.66132 -9.499088 -0.33935657 16.802967 8.903548 -3.8912182 -1.6940267 10.811017 14.797185 5.1675906 27.37894 -1.018456 -3.750249 1.3893018 7.9619126 7.5721993 11.284311 9.567286 4.7658744 -10.682109 -0.31798095 8.069897 4.8159103 8.295818 -11.282274 0.54006237 -5.0726624 2.5825217 0.50754726 -10.036366 0.80470765 11.822909 -19.311266 1.9283838 -3.3929098 -5.332682 -7.4602494 18.94484 -7.5475225 -8.985089 15.074743 -11.556242 9.828114 -37.261063 5.5992303 -15.700382 -2.349237 -10.689088 12.41204 6.619085 6.641691 -7.367713 -11.229741 4.0845604 1.4574877 26.006891 -3.2362058 -13.786278 -5.785701 -2.6620486 -3.5924134 6.6837783 -6.171024 5.902701 7.943824 0.21608254 -3.4466841 -6.7325172 21.74262 14.585032 0.014625527 -1.08764 2.4942443 6.902184 -7.4367065 15.137162 -15.799323 -16.090124 -8.940136 7.452593 -10.667293 -3.5844893 -10.010883 13.45365 0.06366755 8.069015 -10.416862 16.421333 -7.1142282 -11.256274 -4.4541016 3.173129 1.1607586 2.2998667 28.89134 -5.940995 -8.232606 16.407425 -7.9353356 -9.20387 1.9483964 -10.11451 -1.7032782 18.360527 11.038643 4.578898 -9.084528 13.140953 11.883379 13.457206 3.677945 12.591023 -2.8710463 11.342011 -9.318147 5.8613544 2.0622964 4.182153 8.808618	1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and arachidonoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.
54758553	7.9896927 19.303646 6.3919744 -7.1423297 5.6291423 -23.443867 -4.678566 14.608468 4.892778 13.289591 18.314964 -12.456833 -0.35168487 8.265806 6.855661 -10.728934 5.790983 -1.8931478 -30.734299 13.242069 -21.03004 -17.616575 -18.888294 -15.966223 -17.571087 7.409677 4.8438926 17.743483 -8.330473 -16.13366 -2.2080998 -1.9285988 2.159866 16.377935 20.106024 7.640906 4.000035 16.992664 1.2354989 4.4197326 -12.530635 0.20802595 -3.5755923 -7.1028833 -15.911065 1.4239486 9.121559 -1.7836604 -4.363726 5.880091 22.274023 -2.2427828 12.6326685 10.076585 18.352825 -4.7767825 2.4451315 -1.7196826 -9.1821995 -11.616671 5.200303 -10.1418 8.806235 12.845439 -4.4435897 -0.22233917 7.6360836 2.1432197 4.517618 0.57058376 1.2114767 8.031923 -19.911484 5.9742293 -2.796827 2.1994336 -20.069746 6.373328 6.0961895 6.4996834 -8.579222 -10.068438 -1.7137402 7.66109 2.6099708 -2.8626828 10.104523 7.739807 14.422135 -7.8282175 -4.9779863 -0.95320606 5.887713 3.7053876 -8.47997 0.07131305 14.591861 -2.6990461 4.6299386 3.097626 9.623906 8.068903 -9.288439 -0.98706734 -1.8777744 -3.4937148 1.3807883 -2.8590114 7.032582 21.045473 -17.866392 -5.7047176 -12.25208 -3.1110919 14.748193 -0.08055946 -3.438489 0.25398266 13.927074 12.334454 18.147408 -3.725203 -22.240286 -0.7349491 11.9558 -22.891943 28.727312 14.990197 -2.4904072 20.031107 11.889338 -0.4908539 -17.68082 18.873405 22.947866 2.1565306 7.617294 -1.3352733 25.15913 16.029776 0.78084457 -5.798303 4.1732006 16.393852 26.170507 -21.359318 -4.5446634 25.963211 -20.920418 2.184029 13.54245 1.5470146 -21.679869 1.3474183 -4.735876 3.3617604 14.96942 19.155565 20.948645 -11.50867 -13.2849455 3.2811563 -18.924725 -10.387107 9.262516 -12.754514 26.27894 12.531244 -18.275017 -1.5128224 5.946031 12.04763 10.224341 -6.4600368 1.6228381 -7.076735 22.51678 9.134255 2.4259374 -5.1552076 2.3973508 -1.4042343 -6.9562116 -3.4794602 10.664869 0.1663883 -4.4161234 -3.1827056 2.4516132 -0.8996465 15.007014 11.959312 3.081736 -3.5990329 -6.861793 4.860055 3.1615481 -5.2592025 -2.114154 -1.8665352 -8.160672 -10.869036 10.87692 17.499037 1.2421762 4.219661 3.0430999 -3.5821512 13.844259 12.309957 1.7923434 3.5141413 0.53480685 4.4286575 0.7281218 11.096466 -4.0269933 7.642827 11.777521 1.1219251 -1.7278365 -8.265526 -8.996669 6.683093 -15.674289 -9.690499 -2.8454618 -1.1293793 1.756757 -2.245755 -1.0526258 14.13878 -5.023502 -6.835757 1.4651139 1.2844582 16.642773 -5.403465 -1.2036631 -4.640341 8.21902 -0.34681046 -1.2746496 -7.686202 11.566071 -1.1120461 3.8798702 -5.888658 -3.5906506 -1.0414867 13.013379 7.673572 7.0077167 0.011606291 -2.9614427 8.217137 5.5930915 -19.188139 -4.1528034 -4.627916 -0.5371393 -7.4006453 -4.4552326 -3.9337387 5.9893866 -3.2179682 7.642281 4.786004 10.376782 -5.640823 0.17899746 5.8254733 15.530233 0.8202214 21.787216 3.0448687 0.7259832 -11.766125 -0.2759539 2.7488017 2.1225662 -6.755786 -10.070789 1.8629194 12.869842 -8.067692 -0.4115639 -7.134922 7.2073107 -4.195496 17.03636 0.67564654 13.528481 -6.686692 3.9173377 -15.415441 -4.1335006 9.80303 6.084171 6.4810486	3-(methylthio)acryloyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)acryloyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(methylthio)acryloyl-CoA.
6993189	0.045992315 1.940297 0.8352286 -1.6794193 -0.64581424 -1.9965928 -1.2077665 0.20118234 -1.1194859 0.79731715 1.8169804 -2.4530647 -0.8981842 0.21202731 -0.3725142 -0.26678985 -0.14356533 -0.6484141 -3.1564744 1.2233334 -1.8720503 -1.6196002 -0.14181593 -2.0066319 -0.82516134 0.039305884 0.4379168 1.3351817 -0.67950547 -1.4923642 0.8899472 -1.9870121 -1.8061551 1.4462744 2.2462094 1.4268522 -0.8245634 2.2229438 -0.33925363 0.59291553 -0.9678373 -0.70260346 -0.55791426 -0.7330646 -1.4037049 0.009036057 -0.337332 1.4100701 0.19670482 3.3114176 1.1641953 0.76237226 0.9578082 0.7040174 0.37712032 -0.43542698 1.1877165 0.9986254 -0.9411823 -1.4499054 -0.07612677 -2.7926555 1.9663589 2.9177566 0.5279876 -0.25271344 1.3861947 -0.30652565 -0.35672873 0.41326702 -0.53509706 1.0157278 -1.1631715 0.19412208 -0.7539497 0.10417074 -0.5902793 1.7847406 0.48027545 0.5408423 -1.4148033 0.0037807375 0.14293562 1.2831912 1.1618671 -1.0425898 1.6176587 0.7805724 3.483109 -0.29696143 0.28684276 0.042502433 -0.46612668 -0.35060093 0.67527556 1.4337031 -0.24227968 1.1336135 -0.12540221 0.112701915 1.2668802 -0.07361545 -1.6903152 -1.1081978 -0.11536393 0.08469915 -0.8849812 2.084436 -0.2951938 0.9312289 -1.0908072 -1.2008417 -1.6344104 -1.1490866 1.203329 -0.4594701 -1.1186346 1.9189128 1.0677191 1.3175589 1.4897205 1.0308759 -2.018948 -0.03159773 0.6907301 -1.4627464 1.6328714 2.3196037 -0.77333987 0.7651741 1.9990544 0.18827727 -2.107603 1.7791036 2.228931 -0.45813096 0.08782321 0.44485155 3.5923848 0.38078314 -2.2033272 -0.29682913 -0.6154449 1.1317295 2.934984 -3.0579693 -0.5012522 1.8035486 -1.2916777 1.2073394 0.14626834 0.09513322 -3.003722 0.93386006 -0.11674046 0.034339003 1.9266676 2.2140038 2.8754878 -0.9150635 -1.9221113 -0.18861279 -0.99242204 -1.539341 1.4501468 -0.012470721 3.2966034 0.6222718 -1.3618248 1.3812824 0.5800501 2.663877 0.540745 -0.27972966 -1.446305 0.35453886 3.072686 2.808492 -1.6710389 -2.8891869 -0.49537444 -0.086021215 -2.1365182 0.7678841 1.5100596 -0.061316893 -0.30989805 0.5280795 1.2222835 1.2508836 0.64512706 2.4363647 -0.57655865 0.490386 0.70375264 0.4935606 1.3424258 0.7278124 0.17567132 0.27183115 0.6099386 -0.31183815 1.1107218 1.6203227 0.76329786 -0.75871104 -0.40510544 -0.5149322 0.26100004 1.165272 0.5407835 -0.019008972 0.33707035 -0.5801099 -0.5445761 0.79721326 -0.924809 -0.6065547 1.1642 -1.4640722 -0.56026596 0.51764035 0.033925496 2.132799 -3.37644 -0.1411612 -1.1828206 1.5099076 -0.8596258 0.90159297 0.51668555 0.7023592 -0.0769809 -1.1742741 1.3815366 -0.4745137 1.8012881 0.16452186 -1.9878836 -0.9212331 -0.30723056 -0.0505319 1.4751127 -0.7636993 2.6004276 0.6954914 -0.7900277 -0.55243534 -1.0952014 0.89732486 1.4883697 0.9749242 -0.33207524 0.40685785 0.35399878 -1.6153684 1.1298317 -0.91502464 -0.9289235 0.34826326 0.31489432 -1.0776923 0.21292135 -0.5691061 1.1280725 0.4016093 0.96864164 -0.48136577 2.1910827 -0.72482014 0.9241537 -0.8175236 -1.183572 -0.5862926 2.1310833 2.0679548 -0.3448047 -1.0595956 1.3793169 -0.15446618 -1.0633138 0.53158367 0.22337572 0.8452351 2.7101364 -0.27381614 -0.019618616 0.012574792 1.7050647 0.41053763 1.5027382 0.0058327913 2.5849085 -1.9179106 -0.05955206 -3.3538535 -0.72649497 0.03337483 0.5082332 1.5442075	(S)-butane-1,2-diol is a butane-1,2-diol of S-configuration. It is an enantiomer of a (R)-butane-1,2-diol. It derives from a hydride of a butane.
590774	-2.0212624 0.76565063 -2.0569205 -0.8315073 -0.08899695 -5.2727203 -2.330849 2.3329458 1.2586031 0.36921287 5.8258643 -5.95089 -1.2032547 6.8112836 3.744311 -3.0197082 2.4375105 -0.1590396 -7.5580173 2.3964763 -3.447092 -5.041337 -1.3146666 -1.94523 0.032107435 -0.86740315 -1.3928518 6.1344404 -3.4839854 -4.20211 -0.024943009 -2.010473 1.0282542 4.5984893 0.74902034 3.5545022 -0.75545543 3.089278 -1.7237613 -2.0818515 -1.2455721 2.5234108 3.5895975 -3.6098208 -1.5959224 -2.4746091 4.695256 -2.454538 0.18225007 3.230684 3.7339566 -0.6386025 4.5750475 3.498978 -1.7089168 3.141236 -4.6068387 -0.51911104 -2.4827254 -1.3778601 1.7284777 -0.48030645 -2.6136072 2.3864887 -3.4081612 -0.4470764 2.8528821 1.7134454 -0.62002033 1.8073926 0.45691738 -2.5159569 -1.0287507 0.2719005 -0.91795766 -3.1279237 -4.0007772 6.5459437 6.322501 6.844754 2.5016196 -2.183451 -0.3747722 2.5580657 -0.29026076 -1.3568144 -1.8344129 -1.307475 6.652842 -1.5945487 -1.1753491 -3.1067438 -2.3279183 0.4900692 0.5604651 2.5648983 3.6856322 0.6224239 -3.8013022 0.9420449 -3.0476751 -4.4755945 -4.694325 1.620689 1.9622021 2.728207 -0.7930503 -5.395756 0.44139767 2.8398445 -5.9639444 0.35102284 -1.1397114 -2.973789 3.9735987 -0.44478422 1.8897297 0.10898933 0.7817794 7.2605205 3.1066155 -0.06479547 -3.0709798 -2.2334661 6.661997 -6.1757426 6.7328057 1.407087 -0.54273397 2.6078498 2.9845629 -1.2524027 -4.071562 2.0991929 5.05561 3.4917755 1.0462396 -1.4202069 2.0244684 5.5946283 -3.2079408 -0.61631745 -0.73906004 0.520129 6.7537766 -3.4140153 -4.2573953 2.4564426 -2.9014542 -2.0516117 4.1126456 -3.7768602 -5.5735865 0.08799351 0.5056252 -0.5619764 2.0474358 -0.8076905 1.6265074 -3.216172 -0.40718552 0.8615517 -3.7551842 -0.6845834 2.253128 -1.2804015 7.1278706 3.2154996 -5.1238813 -3.9120896 2.7950718 3.145169 3.5836556 -1.0544486 -0.6328703 -1.8914964 3.0267687 2.5248744 -2.6927943 1.1435436 0.47250378 2.7335856 -5.511449 -2.083187 1.7172948 1.1202581 -5.686577 4.0066905 0.5779358 0.52926826 5.5899763 0.27658546 1.4059894 0.31284738 -0.033881254 -3.5634384 4.208907 -0.82381296 -0.5099077 -0.16839366 -0.33659288 -6.24194 2.494226 4.8113236 1.0476421 2.7778566 0.46340442 -1.5188719 3.5722895 2.6308103 -2.3281898 2.8070855 -0.33990392 -0.9865774 3.1544557 0.81466293 -0.2823944 1.4300529 -2.0004497 -0.6943145 1.7760606 -5.639386 -6.302133 -1.6096874 -2.624332 -3.262407 3.433367 -1.2171897 2.9253807 0.4308061 1.8818498 7.5282736 2.676819 -2.166844 -1.0755244 -0.07853329 0.62604755 0.574798 -3.1928823 -3.1028001 -0.3308248 -2.8619914 -3.8960712 0.72630966 -2.1307547 -1.1166438 5.224193 0.6649659 -4.0306835 -1.6268166 0.6715617 4.4738913 3.0390072 -0.6693966 -4.4986663 0.6026101 2.0310528 -1.730099 0.7962049 -4.1562867 -0.15712819 -2.7866457 -2.2450511 2.126583 -3.7269258 -2.045051 -0.11716995 2.0517855 1.0141208 1.972097 3.8542092 -4.6341667 0.0027651824 9.00251 7.095016 -2.3966365 1.4667879 4.9160914 1.2430342 -2.1347356 -8.837055 -4.6330814 -3.56983 5.9881153 4.8175883 -2.944666 0.6181397 0.5683211 7.1048827 1.9151173 4.178398 -0.13249116 7.260368 -1.3407431 0.46404698 -4.3974075 0.3380742 -0.13539264 2.502085 4.0382895	Ethofumesate-2-keto is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl group. It is a metabolite of the herbicide ethofumesate. It has a role as a marine xenobiotic metabolite. It is a methanesulfonate ester, a member of 1-benzofurans and a gamma-lactone.
129626817	7.131432 5.7050734 -1.5320598 -4.8183107 -5.5880466 -7.182364 -4.6908674 -0.4129427 0.35728657 8.368775 7.2852697 -10.232889 -2.2317235 10.587225 0.65583503 1.0271102 8.350085 -4.228274 -10.2367 6.7782884 -10.689777 -8.614428 -9.25833 -3.509622 -11.555759 3.7858534 2.3485222 17.975391 -1.3212295 -7.516221 2.5629864 2.4456933 -3.5792017 8.170176 14.331403 0.42971486 -3.0482118 4.718468 -7.3958855 1.7020006 -6.047678 -0.012452289 9.665334 -0.82095003 -3.6765668 -2.5803993 3.9848006 -0.34400028 -1.7039657 7.8371215 6.435878 -3.4823043 5.3140554 -1.3589373 3.6074448 6.1705823 3.2112005 7.710187 -1.7520936 -1.4650128 5.5836115 -10.652437 -0.2350437 13.893659 -4.3720913 -2.2197282 4.0952444 5.2365427 2.3813455 -5.1689606 -6.50793 5.064312 -7.6327777 -0.6067539 3.277983 -5.977427 -3.6960988 10.279236 4.140406 5.1374364 -4.899472 -0.7893646 -1.4580846 9.626515 3.9597907 -10.209657 6.9377184 -4.190118 15.636478 -5.551301 4.5726137 -3.5771654 -3.5255377 2.219193 -2.8689663 7.934856 -2.7567108 2.254562 -4.8790574 -0.70033675 2.2855153 -8.217483 -9.54037 0.43467328 6.444355 4.0356016 -10.917905 -5.5427814 -7.6322865 9.797982 -9.719801 0.7251315 4.281695 -0.10148494 7.182717 -7.386109 -1.1132991 1.354768 7.0395746 9.716074 4.2860727 4.873861 -5.273381 -1.1561627 6.411685 -11.9652405 11.809767 6.9076786 -6.6113844 7.245818 6.56631 1.3138144 -11.369618 2.212445 7.681774 0.3580125 5.6487517 4.9831924 10.9437685 5.438349 -8.472241 1.1215172 0.9403682 5.7141433 0.7584521 -6.505362 -6.6724873 6.375168 -5.442574 0.5294795 -5.040939 -2.4790595 -8.321152 4.372982 5.961728 -3.9035513 5.6018667 5.578589 7.7811537 -3.6174762 -7.813338 1.4520617 -6.93617 -6.5143147 -12.707227 -2.3654132 9.951456 2.2135725 -4.058246 -2.085138 -3.1133885 6.3605337 0.7773998 1.868829 -4.819819 -4.130238 1.5861075 11.773824 -5.4050765 -2.0736916 -2.6538596 6.84563 -6.9260902 1.7538241 6.9613304 1.1612285 0.18293865 -1.0347046 4.848732 6.340694 7.9738364 9.370281 4.782161 -9.2487545 3.9690998 2.7167668 6.23066 1.9756551 3.347698 4.1719604 5.0686774 3.9638762 7.3468075 7.533316 5.9472666 5.2554965 2.8460803 -0.34848118 2.1244042 5.801156 1.549018 -4.0297456 -7.1096125 -5.4088936 0.27791914 4.8368983 1.4674766 -4.0677853 -0.7340536 -0.31013423 4.481982 -7.020987 -3.7594974 0.53812754 -1.0021873 -7.061264 -6.418753 1.507632 -2.7756906 9.467583 -0.51365364 -1.214171 3.344285 -0.30910075 4.8643084 2.287911 5.0371113 1.2533097 -0.71971786 -8.546858 -7.6150584 -0.9542295 -2.068255 1.7397785 -4.074317 1.1490194 -3.0824194 4.3303723 -3.83917 -5.4278913 4.8026657 0.8011934 -1.4215467 5.756715 -0.5316564 8.143459 6.1284733 -4.1145177 -0.520284 4.5109344 -5.8008556 2.3168092 -5.3729677 1.0495195 -3.9873 -1.72163 2.6414793 -3.1085453 7.389047 -1.5797265 -2.0762374 -4.1198406 -5.963621 4.3842444 11.128157 -0.4794685 -1.0636445 -3.2714634 -1.6556331 -7.8987865 -9.42239 -3.117695 1.2438914 1.7948135 2.6168828 -8.060365 -13.923697 -2.4532342 11.622841 4.207882 3.3136423 -1.3099682 14.200334 -3.915478 -5.38951 -14.342963 -0.57205135 -2.719734 1.4487653 5.484669	(24S)-hydroxycholestanol is a cholestanoid that is cholestanol substituted by a hydroxy group at position 24S. It is a 3beta-hydroxy steroid, a cholestanoid and a 24-hydroxy steroid. It derives from a (5alpha)-cholestan-3beta-ol.
25201719	0.69753873 1.7403139 1.0228388 -3.230053 -1.5650896 -4.9133887 -1.254713 2.0018973 -2.4359353 3.4797013 2.5776415 -3.826922 0.48908806 -2.525107 -2.2891684 -2.330487 -1.0508128 -0.6221081 -2.6815546 1.1323295 -4.324915 -4.066706 -3.4964528 -4.1746693 -0.9642583 1.1472265 1.7078028 2.5128489 -0.7786692 -2.7927933 -0.86532485 -3.843603 -0.7005251 2.098473 2.3863928 0.42437744 -1.5305327 2.5575838 1.2672553 4.6289053 -2.2783568 -2.0149803 0.35122964 0.6527413 -2.8008273 0.6313107 -0.102639236 0.33319488 -2.6362782 2.1392055 4.5923576 -0.12967192 2.0484958 1.7739415 2.0087676 0.15779649 1.4916621 -0.45392787 -1.0103455 -0.07191773 0.46086055 -1.4445992 0.73162997 1.8542575 -2.3783362 3.1495247 1.9434328 -0.14340438 1.481859 0.6095671 1.635764 3.2398524 -3.5406184 -1.1420732 -2.7619836 -0.8514476 -3.189204 -0.68913543 0.18797775 3.9104412 -3.5890617 -2.78496 -1.7692618 2.2137637 2.6033862 -2.775147 0.5690097 2.7820036 0.1609279 2.6148162 -1.1965111 2.2218137 -1.3676789 2.3484077 -3.3781052 0.46025148 0.6727306 -1.7849559 -2.1012425 -0.72651774 2.7941463 -0.18954836 -2.8794906 -2.3984778 -1.1506873 -1.737263 -0.60438985 -1.3256853 -0.15377292 1.6035609 -0.8061759 -2.0641398 -2.6323793 2.0475328 2.3899944 -1.0385833 2.1396031 0.14570522 2.7174914 1.4899173 2.090059 -1.1655185 -2.3175614 -1.5805713 -0.5127422 -2.6859698 3.8456826 4.342958 0.0653061 -0.7373872 3.7360318 -0.45673543 -3.6468172 2.3060768 2.0117614 0.066838354 -0.09871348 -0.41403842 5.9725547 -0.7185863 -0.8661641 -1.3646933 0.92926246 4.094088 4.2868085 -3.5796978 1.0408424 2.6637099 -1.9983208 1.2391853 -0.33616775 1.3099316 -3.4140651 -0.85479563 2.1762805 0.13806787 3.4498525 2.2539573 2.0277152 -0.40463278 -3.9514358 1.5974054 0.7378419 -4.010737 -0.034343928 -4.4645696 3.814331 1.7672503 -2.8388276 1.8257549 -1.662673 2.03126 1.3547474 -0.4827394 1.4310386 -1.4965789 4.1815267 2.0648196 -0.8541513 -4.928028 3.98477 0.12540956 -2.4344923 -0.54790276 2.2074864 -0.9085727 -4.6967945 0.37168598 2.7019408 2.5945005 5.051661 5.222174 0.3942644 -1.0932419 -4.5953636 1.0266836 1.9604372 1.5091064 1.7598135 0.07825936 -4.5035033 -1.5433837 1.1602572 2.2458808 -1.1309708 -1.4182352 2.5440145 0.96337867 2.4642441 3.0698364 -0.15564623 0.45027602 -0.51291573 -0.8383621 1.8311747 -0.05162815 -2.8179708 -1.5959224 2.5548177 0.6088709 0.84190327 3.3750181 -1.9637604 1.7078323 -5.762219 0.8068731 -1.4191742 -0.42276156 -3.999755 2.940403 -0.73258185 2.421934 -2.2490451 -1.8284264 2.9859798 0.82848716 2.8717322 -1.1485622 0.19271299 -0.040696368 2.9296935 1.2881515 -0.7930407 -1.6839234 0.2886899 -2.8109252 -1.4493159 1.8434751 -2.629565 1.1398144 3.2439346 1.8070302 -1.150968 2.451993 -0.39877015 1.682959 3.0869424 -4.671376 2.4842553 -0.83470356 0.72532576 -2.8548882 1.0263382 -2.2332335 0.34428856 1.7915 1.8933474 1.481303 3.8377404 -0.75300676 -3.1700208 1.1743054 2.4102988 3.0395124 2.626709 -2.0186756 0.80311704 0.23879339 -2.238248 -1.9527626 -2.9963746 -1.0174093 -2.5000556 -0.9367609 1.7500529 -1.1984603 -0.09984876 -0.15663593 1.2956362 -1.2684649 5.8515944 0.50043195 1.5573945 -1.6630248 -0.28558478 -3.6239989 0.5387176 0.35412598 2.8600695 2.421186	4-methylene-L-glutamine zwitterion is zwitterionic form of 4-methylene-L-glutamine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a 4-methylene-L-glutamine.
439459	-0.30724472 0.6452358 0.13199562 -1.0746504 -3.6945043 -4.691161 1.8516146 2.8595 -0.331758 4.0074434 -0.775119 -2.3255944 0.56655824 -1.3740542 -0.62335825 -1.3487884 5.3832417 -0.63568443 -4.919423 2.3491867 -2.9510355 -3.7384844 -0.24148028 -6.418058 -2.2259123 1.1263474 2.0637858 4.6011305 -3.150673 -3.640048 -2.8260906 -0.26907146 2.8019488 5.3518944 0.9571974 3.6867561 1.1866809 4.6770926 0.24456696 6.3218107 -3.089654 0.56585187 0.9380573 -0.88923395 -5.009704 1.1352516 1.4375253 0.38297144 -2.223179 2.1099937 2.1498137 1.6459787 2.4644682 3.2395859 2.620672 3.1339974 0.43732968 0.43703455 0.6712202 -2.5970104 2.229245 -5.260518 2.4645581 4.3910546 -2.0317805 0.4535932 2.240101 0.89844924 2.4980698 0.4593706 2.2946296 3.1401367 -4.162401 1.4689374 -0.96944606 -1.8668523 -1.7451919 0.8176991 1.5936732 0.9505663 -1.6952428 -2.8136542 -0.17238913 2.2502978 2.3574727 -2.1834369 -0.74955046 4.6164527 2.214787 0.13406634 -0.81085485 0.75153154 0.97881496 2.9023356 -0.6643582 0.5764978 1.2373084 -1.4587208 -0.87895167 0.5828501 1.9334177 0.5918529 -2.3408306 -2.0160785 -2.2720335 0.31734157 -2.9928102 2.5947227 1.1457065 3.826922 -1.2654334 0.15332454 -3.9077733 -2.5034657 -1.1662607 -0.64427245 0.36651075 2.5099275 0.43039307 3.0766816 0.9734444 0.6057071 -2.4465716 -2.3725474 -1.0200312 -1.9904556 3.450883 4.0329404 -1.998669 3.3459356 2.7190926 -0.6506506 -4.048909 1.7829618 4.310759 0.9140634 0.49573725 1.8173573 9.089865 0.34037918 -3.6371655 0.36503738 0.93927956 4.5702133 5.4860535 -8.288036 -3.538713 3.3811452 -2.7239897 2.41361 0.98013186 -3.5684254 -4.652372 2.2249389 -0.63526094 2.3255029 4.6439934 3.988575 6.147418 -0.11623871 -6.10385 1.428928 -2.133966 -2.8114624 -1.6956781 -2.6759005 7.9624376 4.266127 -3.1600819 0.6894282 1.6847297 2.8569927 2.9400477 1.8359745 0.41944647 -1.4675611 7.708042 5.162586 -3.7532983 -1.7049085 3.8108244 -3.403711 -4.669626 1.4870399 3.5069923 1.9828578 -3.236589 1.1785835 0.81194204 1.856879 5.4198527 3.648655 2.5146852 -1.2650251 -0.1947191 3.3280454 4.262904 1.2716103 1.1895506 -0.6688513 -5.201296 -0.7653478 2.0065086 4.113077 -2.5527976 -1.9793243 2.1540873 0.028005319 2.1823456 2.0784383 1.9776684 2.231444 0.77124244 -1.959044 4.7817144 0.09832707 -5.177972 -1.8814272 5.463148 0.36130524 -0.42086083 2.2696745 -3.9591365 4.204211 -6.590274 -1.7072492 -1.8631636 5.2925014 -0.9544915 0.69345754 2.484241 2.1713338 -2.6983728 -1.1237447 -0.4977847 1.9154491 3.722117 -0.02852121 -3.4509418 -1.4845519 0.58465177 0.5437454 -2.042167 0.5627326 1.4474208 -2.7974696 0.24333428 -0.40954345 -3.7590048 -0.8563818 5.4799995 2.6762838 -1.308062 2.1573894 -2.0679882 -0.69793636 3.8873706 -2.7953093 -0.9182708 -0.8882662 0.43435803 -3.098212 -0.3163155 -1.2491404 -0.2815272 -0.10422462 3.3832998 -2.3124397 2.263655 -2.3927708 -1.8646455 1.7830937 4.005145 3.95383 3.6533265 1.6193595 -4.460983 -1.458675 -3.577193 -1.4750819 -4.897202 1.0283686 -0.5953376 -2.7313676 1.9283395 -2.8103278 0.20757568 -1.258291 3.748755 1.3090146 6.910052 -2.5431862 4.585809 -2.3341582 -1.5256505 -5.4033465 0.90607446 2.2020702 6.870949 2.8784125	(2R)-homocitric acid is the (R)-enantiomer of homocitric acid. It is a conjugate acid of a (2R)-homocitrate(3-). It is an enantiomer of a (2S)-homocitric acid.
71464664	-0.25532374 4.2632575 -0.7685387 -8.419517 -4.042539 -9.0616255 -0.2441186 1.8747147 -4.9476686 0.14717248 4.9670224 -10.369531 0.9248886 -2.0789914 -2.6904674 -4.6664658 -1.3720981 -2.1838448 -8.495118 4.977091 -9.151431 -6.2106733 -1.8255773 -7.2163076 -5.020004 1.796682 4.0360093 4.6623683 -3.9405012 -6.7572784 1.3758843 -4.5337663 -0.62885046 8.838402 5.090315 5.726984 -2.3439853 4.3364625 -0.07171057 9.770195 -2.2380657 -0.0790714 -3.27261 -2.6629024 -9.484246 -0.93470764 0.644192 2.5728743 -2.3934114 7.622452 6.4291897 3.2922466 -0.3656391 5.7543917 4.8521633 0.43606755 5.1919174 1.8033158 -0.56325513 -3.6667995 -1.1595361 -7.484656 7.384456 8.028685 -5.62186 4.0269113 7.145782 4.3788514 0.33310378 0.3781892 -0.16335297 7.213924 -8.930846 -2.2449949 -3.4584215 -1.1268307 -5.4881263 0.9409037 1.0907483 7.8714623 -7.3420744 -2.8554964 -3.406016 7.823823 5.435401 -4.8122587 -0.53408134 4.6532283 8.210758 -0.62408197 -1.6171175 -0.0133304335 -1.6391814 4.6709495 -1.078523 5.0518384 0.8216145 1.5208188 -4.601873 1.9609675 3.1145809 0.53412455 -3.6974735 -3.9148917 -0.96319324 -3.582013 -4.977581 0.6887116 -2.7010462 6.0146112 -5.030677 -6.2826405 -8.306585 0.7893435 0.8474003 -1.5854074 2.7534971 7.277671 2.8951273 6.588575 2.913372 0.09419811 -4.9435415 -0.40600476 4.125709 -7.082406 11.072173 10.391036 -1.1527786 0.9574734 11.2374525 0.6110059 -7.271099 5.5426607 6.3664565 -2.1021297 -2.623303 0.9451595 14.018425 -1.0982234 -3.327889 -2.897071 -0.2465152 5.5037594 8.560701 -12.281972 -2.9967046 3.9390428 -4.7812185 -0.22387353 -0.29302287 -1.7929444 -7.9870872 4.125787 0.70770967 -1.3740098 6.0850787 4.617126 7.618684 -3.8903933 -8.521662 0.5893268 -2.6811876 -7.219211 1.3552104 -6.2572284 11.259696 4.7114162 -4.904442 0.95758176 -2.6180012 7.8491273 1.6544732 2.7915533 -2.851533 -3.891826 12.242633 10.8314295 -10.655786 -13.70838 6.0238924 -1.7686217 -5.50182 4.7262197 7.275141 3.5335941 -3.7952924 2.4720912 4.4631476 7.17755 7.0477257 7.402251 2.880812 -6.292095 -0.13116215 -0.6915006 4.8106756 3.9368048 2.2252016 -2.260607 -4.2989583 -1.0436255 2.4170158 5.5137844 -2.1448936 -2.091098 5.8959746 3.032709 4.983158 3.9041226 2.9662395 -0.54535115 0.802 -0.42924732 3.4688294 4.219077 -7.1019897 -0.7667711 4.892858 0.904696 -1.0132709 2.599965 -5.44366 3.7973902 -11.20082 1.4880905 -3.474348 3.793594 -7.7617707 5.8850856 1.4654404 4.260761 -7.8853555 -5.067137 5.054092 2.7590916 4.899609 -0.5466471 -2.1481252 -0.19290584 1.0686631 2.6935744 1.3910679 -0.7936796 1.9373295 -3.9954846 -1.730029 -1.9091861 -5.8867826 0.85628057 7.454797 2.4117622 -2.1167128 3.603985 -2.978933 -0.0075507164 6.5137005 -1.116026 1.899149 0.6719513 1.2658417 -5.582375 -2.4277148 1.2801783 1.9088266 3.0084438 3.917964 2.6320188 6.4582562 -4.784885 -1.654481 -1.8083919 2.0023174 3.1372173 6.954722 -1.8226877 -1.0031748 1.0090765 -1.9257936 -2.3169312 -6.4425755 2.2866251 0.6205933 4.388976 7.79034 0.3295852 0.2008678 1.7979194 4.1786575 -1.9031965 11.414017 -1.8705521 6.1145964 -6.8963327 -3.9175727 -9.258264 -1.1239266 -0.0045180544 3.8380728 3.4166238	Glu-Ile-Val is a tripeptide composed of L-glutamic acid, L-isoleucine and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-isoleucine and a L-valine.
86398	-2.1357596 4.304527 -2.414247 1.1056817 1.264123 -4.8094525 -6.319398 -0.39681435 -0.35342804 -0.28767544 3.0392082 -2.5915773 0.97611755 6.3287277 1.7519267 -1.5105814 5.093448 2.5122879 -9.679997 4.193815 -1.518209 -2.7521017 -0.72247195 -2.3971145 -2.5648441 -0.2373409 -1.8361833 3.8169599 1.1116012 -4.528122 -0.44946253 -0.2813102 3.7004418 4.0864315 2.318711 1.2985011 4.075594 1.7090597 0.9160286 -4.614977 -0.8455343 0.21934164 0.7583857 -5.63743 -1.5721643 -4.0658712 4.506647 -2.528259 0.23926145 -0.045227677 5.8071074 0.9450116 3.8183496 3.1542442 -3.4964356 1.6990833 -2.9353738 -4.0654 -3.069363 -2.0426853 0.7655289 -0.51525927 -1.4266071 2.332756 -1.2045256 1.1714503 0.71440136 0.8496283 -1.3634464 3.8974242 -1.4284163 2.8298192 -1.4342989 -0.63440204 -2.9869645 -1.073075 -3.168646 4.248408 6.461902 6.718321 3.7960975 -1.1940025 0.24458094 4.4492016 -1.4912299 -3.3567986 3.66207 -3.1827679 6.7587223 -0.32816857 -2.4466357 -6.78612 -1.6021631 -1.2341166 0.93995786 1.7948918 2.2552986 -0.41451648 -5.2461925 1.1430334 0.51150686 -3.6881478 -3.1962018 -1.8322027 3.4153755 3.6527488 2.6125267 -1.7669252 -0.6884161 3.8190086 -1.4879416 -2.2541106 -0.1832612 -2.3065102 5.046606 -2.9687595 0.83166015 0.37070698 2.3828504 5.1339097 3.2297156 -3.6096706 -4.169229 0.1396558 6.7034388 -5.780115 6.0358725 3.8816774 0.023345292 4.3317885 3.6342018 -1.755921 -7.750014 3.0832603 9.807616 4.0193243 -1.1065791 -5.765991 0.9943039 6.1676164 -1.4682508 1.4473557 3.4636219 4.1574078 7.2124615 -6.086233 -4.6215286 1.1012073 -6.362009 0.052730165 4.175249 -3.6561663 -8.313116 3.4244242 -1.0277805 -0.9751908 4.123119 1.2475145 -0.9308861 -5.385742 1.4223751 0.18938307 -1.3159424 -1.0027884 2.940608 -3.532531 9.520513 2.15566 -2.511578 -4.384804 -3.053133 0.30244794 6.8757954 -3.7283812 3.8247523 -4.469204 3.896266 -1.2776057 -4.11569 1.615429 5.062789 0.31791013 -3.4238837 -3.4526439 4.820581 -0.0012351358 -8.666777 3.9508233 1.7660472 0.88059944 8.603048 -0.83772457 -1.8813496 -2.88389 -2.5059056 -3.1602802 5.1384583 -1.6738403 0.2269362 0.3158593 4.3294144 -5.7370615 1.6688093 0.84036183 0.13337529 0.68131423 -0.26874807 -3.3746424 4.472056 1.2533352 -2.1251774 9.120622 1.934971 -0.5170156 7.8747168 2.7154503 -2.5757163 5.9389257 -2.4740925 -0.6232228 4.767724 -8.654134 -3.4740613 -4.8114223 -4.103268 -0.6842817 3.1198583 -2.993614 5.6825047 -0.6307013 1.9752101 9.302453 3.072415 -0.94566375 -0.81212217 0.28276518 -2.8290577 2.6377084 -0.24737376 -2.7729075 1.6986365 -6.3047523 -6.2998424 2.3294618 -0.38552114 -3.9204373 4.703426 -0.07498826 -5.9762435 0.7911695 1.442275 6.1936755 6.1480513 0.22656196 -4.1077967 1.4408458 3.496782 -6.1029997 2.0948234 -5.5668983 -3.1138077 -2.0225835 -4.5088964 1.9253922 -4.2771573 -3.645969 1.6713731 1.6947547 1.6785434 -0.13880487 4.0511055 -1.6427317 0.47360206 10.447081 11.119597 -2.7313726 4.3555007 6.6003637 -1.034062 -2.521039 -7.1145906 -6.298924 -7.7056494 7.0830784 4.1078224 -2.945109 -1.4251834 -1.3749341 4.112967 0.74804455 3.2928112 2.3050609 8.327017 -1.7641288 1.6323991 -5.691734 1.65495 2.5758557 4.4901605 5.083576	Fludioxonil is a member of the class of benzodioxoles that is 2,2-difluoro-1,3-benzodioxole substituted at position 4 by a 3-cyanopyrrol-4-yl group. A fungicide seed treatment for control of a range of diseases including Fusarium, Rhizoctonia and Alternaria. It has a role as an androgen antagonist, an estrogen receptor agonist and an antifungal agrochemical. It is a member of benzodioxoles, a member of pyrroles, a nitrile and an organofluorine compound.
2507	-2.199802 9.682724 -4.1503286 -4.911948 0.9551094 -9.13397 -9.501294 5.714277 -6.606541 5.2744074 8.394564 -9.9348 4.713441 12.954087 7.2036057 -3.7254243 3.9748697 3.083463 -13.139683 5.7093563 -6.2605724 -3.6336372 -2.6570299 -9.302667 -0.1455026 -0.5520452 -2.2883015 10.452645 -4.7284245 -6.866442 -3.7752442 -2.5203881 4.4794984 4.5839734 0.5951599 6.0569677 3.77293 2.8967745 0.7849608 -1.0143007 -4.3484507 2.3021383 6.775249 -6.88214 -5.6158524 -4.641637 11.522777 -4.612224 -2.8942935 3.4944322 10.191295 -0.5443531 3.9632378 4.788868 -4.161303 0.08671379 -6.176844 -8.90764 -6.738626 -0.18353777 -2.3555968 -1.274324 -3.0074337 4.2127213 -1.4122624 1.90593 -2.7773502 0.8871464 -3.297047 5.1305246 -0.5126684 3.617317 -2.2188542 1.6656804 -1.5959016 -2.9090245 -5.4031453 11.597868 8.164665 10.637065 4.4477487 -6.2958894 4.773367 1.9391572 -3.6961226 -1.5606098 4.8210506 -3.7244055 11.720935 -6.2708626 -1.3733994 -10.560852 0.40442455 -1.5908804 0.83796966 2.972833 0.09046514 -0.93093425 -11.006837 -0.36926273 -3.2184546 -6.7856946 -9.231797 -4.2369843 8.988472 1.8016988 2.6050637 -7.376786 1.0416392 4.4440513 -4.4585857 -5.54034 -7.086752 -5.4855366 10.40521 -4.397893 6.9615498 -1.9473469 2.4528923 9.0558815 1.1006385 -1.4764293 -11.364442 -1.8680035 12.17054 -10.559955 6.115067 9.375057 2.2777078 2.444127 8.051517 -0.25706255 -10.526671 -0.03417687 11.524999 5.055636 -2.1137161 -5.7638774 4.806801 7.2352424 -2.8146727 1.2352083 0.50961447 6.944857 15.4378605 -9.06189 -4.094333 3.9118657 -9.6589985 3.3639445 15.475489 -7.239874 -19.332151 1.6112571 -5.6328344 1.307948 6.4119353 3.2137039 1.0784271 -12.064796 -0.8193809 -0.54240805 -6.906052 -3.3839805 7.3658333 -5.2009983 18.139242 4.9626446 -3.9186857 -5.486591 -1.685399 -2.4062965 10.628784 -2.2468903 5.6156845 -5.9395037 6.702064 -1.6996701 -8.186376 3.0899389 10.680458 -2.3550787 -9.66742 -4.69558 7.131706 -0.11085193 -11.555353 6.290689 -2.909566 0.7960939 14.31247 -0.9648637 -1.226115 -4.8631897 -7.509695 -0.89303577 6.662976 -0.6005564 0.21072513 -1.9255447 1.8550448 -15.517686 2.9055471 4.48788 2.0608358 1.876865 1.9184961 -5.8195186 10.615214 5.765282 -0.11468811 13.293272 5.5063157 1.5398911 8.746719 2.6360414 -5.059517 6.0811014 0.22315085 -3.830681 5.4824204 -18.711763 -8.398348 -3.790213 -14.1223545 -0.3651464 10.824782 -5.7217207 0.73702925 -6.13087 3.6150904 13.8319435 4.882676 -4.8511515 -3.2288623 0.20748733 -2.407201 1.3930141 2.8902462 -2.9537075 0.73560196 -9.350438 -7.5622377 1.2833657 -2.2050366 -6.746649 4.849245 -0.24273242 -6.781872 2.6249828 5.1337633 9.8149605 4.6374083 -0.641194 -4.74532 0.79119694 5.91648 -7.381867 -0.94387937 -10.931549 -1.9247191 -5.5916224 -11.446269 6.050534 -10.671032 -3.386638 -2.321213 0.8358325 1.360183 6.4634104 1.5877199 -0.23987569 -0.07260549 13.681025 15.771093 -6.7494473 5.9964943 9.139665 -0.37624002 -3.3289807 -9.547333 -13.063176 -7.638901 10.29385 7.4225183 -5.4446945 4.1973677 0.74973434 8.710032 -0.45173004 2.8202848 1.7582846 11.502319 -2.8699217 3.4066617 -6.4240117 5.6903567 -0.25811672 1.7858213 6.172565	Coelenterazine 2-hydroperoxide is a member of the class of oxidized luciferins that is obtained via formal hydroperoxidation at position 2 of Oplophorus luciferin. It has a role as a member of oxidized luciferins and a marine metabolite. It is an imidazopyrazine, a polyphenol and a peroxol. It derives from an Oplophorus luciferin.
86289510	-15.050164 40.47066 12.135187 -25.509867 -34.30659 -77.18367 4.002436 -9.630868 20.306387 16.892483 24.311321 -20.66761 -25.50737 2.2277153 4.133296 13.060754 26.038446 -25.519304 -86.151245 53.420006 -29.673752 -90.758194 -48.44084 -26.049032 -20.803041 15.047955 32.23493 39.705498 5.121659 -39.443714 21.600267 -41.45313 -2.2210898 44.978634 51.74244 26.139294 -25.113466 41.180824 -5.468342 11.999218 -42.183018 34.093193 20.679905 -6.6941257 -20.914104 -1.6773326 -2.8833406 33.615498 -36.001694 67.31795 46.50235 -6.816364 31.494478 24.26721 38.39191 18.003538 5.671427 70.46361 -8.56998 -16.042456 40.34445 -36.32529 22.345192 58.35039 -39.39699 -7.10896 50.454105 13.972168 7.3317313 -24.812136 2.2391782 24.256218 -61.27345 -1.9159057 -0.7466763 -14.259482 -51.890892 39.28761 16.820852 24.478094 -56.505848 -39.274822 -19.004545 25.214869 38.345467 -36.63691 28.110512 14.165021 56.603836 4.906128 2.6430964 -7.411342 -2.8837814 35.595528 -13.10993 37.37382 34.077374 0.74940145 -27.391336 -22.095581 49.41776 -13.67354 -58.792873 -31.011414 26.584444 -1.106544 -41.133217 14.623441 -3.0016298 45.424206 -33.418983 -5.336776 -8.224751 -1.1302583 61.41936 -36.258125 -22.903906 37.66363 39.59073 29.360537 12.378678 17.375208 -43.309128 -16.584408 45.49136 -57.91741 55.62517 66.97614 -43.391087 33.64654 2.3029413 44.43258 -91.75642 63.86572 88.24013 -7.532113 0.90534896 -8.114255 108.99329 44.949585 -22.124336 -10.616018 1.1558716 35.105923 77.35761 -75.40204 -30.093908 63.259216 -26.466173 -0.45742226 -5.0485415 31.661995 -60.14444 23.735304 34.215725 12.470406 82.03909 49.07076 72.78486 -25.413298 -74.63 -16.211151 -45.244957 -7.8831215 3.1048 -19.315166 99.83647 26.937325 -59.01972 6.8775816 24.344673 39.232502 41.549896 -11.203898 -23.648933 2.2334251 99.97969 85.32957 -32.99652 -21.843966 -25.419945 -14.806181 -53.237354 35.395336 16.37681 10.7705 -5.46472 -2.6027055 31.21912 8.906814 45.549557 33.84437 27.62031 -2.7901578 13.137344 29.02499 45.17474 14.6097145 20.880365 1.0273618 -4.8364534 13.398644 27.420555 49.653618 23.125923 -7.943208 21.921265 -12.13188 10.127815 24.924704 31.802605 -6.3681345 -21.22705 -1.7863622 8.955338 26.97828 -29.1479 -14.289476 36.342915 -2.886048 9.299322 18.533869 -24.623367 54.689976 -54.605263 -19.628536 -29.279411 49.36467 -14.180914 41.33684 8.896807 16.88269 -6.509907 -7.6579814 17.323732 -7.759638 20.226103 9.291932 -66.18568 -50.535767 5.6193233 8.155982 -9.540391 -12.249409 37.135086 -12.592743 -7.793784 -14.416619 -29.48592 -1.6242644 37.851208 16.496086 -18.910013 28.772184 8.961667 12.852137 18.74529 -34.888916 -10.020138 15.147097 -22.879122 -35.45417 11.566566 1.1839021 6.6643243 -10.262401 31.053232 17.066732 51.978855 -34.455406 11.393899 9.904486 -15.453489 15.385568 60.237328 52.666256 -17.074768 -21.747875 12.969 21.347206 -19.625156 13.926745 16.115538 13.329122 43.23221 -31.285912 -30.422625 5.079568 44.383747 4.499428 52.906837 -58.907894 89.59361 -29.539759 -8.442482 -93.481415 -19.00907 -22.232187 47.48306 33.060257	[8)-alpha-Neu5Ac-(2->]8 is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of eight alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 8). It is an [8)-alpha-Neu5Ac-(2->]n and an amino octasaccharide.
643791	-0.24481994 0.48077917 -0.81865114 -1.2231643 -2.1013913 -1.8250469 -0.41119966 0.20092231 -0.81229776 1.8653538 2.266948 -1.339003 1.0129055 -0.20170665 0.94650185 -1.5925891 1.0283117 -1.143331 -2.6430733 0.21651426 0.29527545 -1.9424534 -0.77149945 -2.2590225 -1.2106483 -0.6854851 1.3659288 3.2071934 -0.76088023 -2.335004 -0.3653096 -0.38135877 0.532494 1.5239415 1.8326936 1.9831192 -0.32042408 1.3282083 1.4147384 1.191465 0.40359896 1.7243291 -0.41166958 -1.4857284 -0.7267351 0.9886219 -0.08833075 -0.06504382 -0.06526276 1.090373 2.0273101 -0.7729848 0.5254276 2.1907165 1.2292145 0.44830668 -0.30346382 -0.13940094 0.08467821 -1.502824 1.050398 -0.7815097 0.6073752 2.31076 -2.341321 1.5913038 1.550206 0.1267485 0.8969065 -0.38588256 1.7766683 1.2783816 -3.2403831 -0.09723888 -1.0688832 -0.9435519 -2.5280743 0.8221381 1.2331858 0.5353066 -1.6236782 -0.92736375 -1.1219442 1.6390747 1.6772695 -1.5192106 -1.2083803 -0.66677123 1.2856437 0.023265995 -0.6370401 0.14661993 1.1267176 1.7674179 -0.6608373 0.0019349307 1.4668444 -1.0287377 -0.315046 -0.93380344 1.6059519 -1.3424938 -1.3363521 -1.1907313 -1.2316065 0.6680535 -1.3525836 -0.43779057 0.5133834 1.188452 -0.5273402 0.2611826 -2.6535032 -1.3218749 -0.2101889 -1.1027904 -0.09364005 2.4143393 0.45244917 2.464238 0.61849254 0.26593167 1.612184 -0.26373994 0.5458193 -2.4026434 2.8357344 2.0437784 -0.99260527 1.4340943 0.94552386 0.5901524 -3.245439 1.7863616 1.6982375 0.16871528 -0.4965599 0.32710928 4.80266 2.0528364 -0.9065181 -0.08423586 -1.0760972 1.7250719 2.1221013 -5.095925 -1.2846599 1.0890055 -0.86533654 -0.026513562 -1.3575149 -0.48765856 -2.771147 1.4654365 1.5810025 -0.82278126 1.3653092 1.4006898 2.9770305 -1.3636091 -3.274442 0.9364915 0.3449746 -1.8626444 0.36628926 -0.464719 2.075523 3.1450446 -2.9892747 0.35200864 0.87009513 2.8723178 0.61524695 1.555345 -0.9331955 -0.72014916 3.1504927 2.8984609 -1.1033599 -1.308882 0.43065324 -0.823326 -3.1867518 0.4973241 0.32288557 0.53518146 -2.7998366 0.6256066 -0.059897732 -0.20975019 1.5521067 2.0389016 1.6364675 -0.6984928 0.7767306 0.35417938 2.7299237 0.08451644 0.818816 0.6737818 -0.95389134 0.6390357 -0.24971063 2.0216908 -1.1815255 -0.70507735 1.7130699 -0.4197441 1.2469004 0.67831767 -0.57834053 0.7320998 0.9363116 -1.2996616 2.3412814 -0.11272378 -0.43847093 -0.8702218 1.3095989 0.58076805 -0.16129231 2.4901142 -2.3297246 0.9577744 -1.8835145 1.5744635 -0.021576524 1.8544149 -0.90357363 0.89787245 0.68326277 1.4671508 -1.6030722 -1.3041093 0.5143548 0.3868926 -0.698043 -1.0742881 -2.554448 -1.569558 0.24514344 1.5027878 -0.045119107 -0.23102582 -0.41002446 -0.44285443 0.079240814 0.33883685 -1.7630842 0.1101057 1.2411735 -0.08508031 -0.080360495 0.69239223 -0.07795067 -0.7988796 1.1104326 -0.09636299 0.038719893 -1.0350659 -0.3677044 -2.4884884 -1.0192256 -0.2508828 -0.9903929 1.6241117 1.1601353 0.7352973 1.2781849 -1.0519621 -0.8576282 -0.49455842 1.543265 2.0415635 -0.1708219 0.34921765 -0.8111358 0.89395165 0.5911765 0.264809 -3.1260052 2.2670305 0.23056206 -0.1468193 0.42294592 -0.7726393 0.4070576 0.40352243 1.0156907 1.107593 2.9632282 -0.40655565 1.0004013 -0.41217184 -0.7085082 -2.6241097 0.33937904 0.13534847 1.8223816 0.9819617	(3Z)-4-hydroxy-3-penten-2-one is an enone that is 3-penten-2-one carrying an additional hydroxy substituent at position 4. It is an enol and an enone.
91828279	9.820137 21.82259 7.4893513 -13.330316 9.190921 -27.027756 -5.5512314 20.824944 0.65761614 15.323544 19.913553 -20.899992 -2.0272434 3.9117002 3.6853294 -13.664939 1.9706988 3.6910217 -36.72326 10.607237 -26.292976 -21.128546 -17.315565 -27.10597 -18.131134 14.196342 4.6419783 22.730347 -12.894302 -18.49544 0.17796427 -6.632527 0.85567194 19.60302 23.235964 12.800923 -1.1486194 30.441118 -3.160836 11.433282 -16.16142 -8.520827 -4.2793517 -8.965395 -25.060839 0.7415565 5.43037 2.4405568 -4.114938 13.269349 27.470453 2.473419 17.89862 14.162193 22.098236 -12.183824 5.409695 -3.0156755 -8.269122 -14.192555 4.2615085 -21.474901 10.518159 22.87206 3.6194935 -0.5294766 6.739953 -0.09729177 6.896968 0.36896262 -0.18858548 4.9909744 -22.260054 13.0302515 -4.011965 3.0466123 -17.688194 11.549929 6.85738 6.742221 -14.95879 -12.409589 -0.68146765 12.6311 4.700753 -3.7289748 16.485807 11.244995 25.544546 -12.320522 -1.8503941 5.308681 10.173424 1.3621342 -6.713626 -0.089964926 15.22219 -2.170933 10.075369 10.590572 14.466232 13.169647 -14.389929 -2.3841329 -10.068898 1.3388504 1.9321446 0.6049961 10.573469 28.976027 -22.28317 0.595231 -18.116287 -3.2255921 16.891241 -1.0943125 -3.6435792 3.2349672 19.0769 20.197636 28.57149 0.920275 -31.51941 -1.3686264 13.719617 -33.665085 32.965485 24.42973 -1.0092506 24.175169 22.682438 -6.4420176 -19.87522 21.250013 28.784786 -1.3039091 11.881141 2.3859782 36.517326 12.503137 -7.233813 -5.488794 3.9697328 20.411222 35.508007 -33.76203 -8.033111 34.498592 -27.67818 4.168819 17.629206 1.294456 -27.05812 3.9917743 -10.407518 8.167102 22.794727 28.729906 33.205475 -9.785607 -20.24932 4.3909383 -24.720432 -17.233387 15.685746 -10.495662 31.035215 18.711426 -21.222649 5.4352 9.977471 19.812468 9.455166 -6.8021936 -0.8175028 -7.43398 34.09741 13.896915 -10.191695 -18.522303 2.7512014 0.70700765 -10.921996 -2.211786 17.37138 4.524084 -4.9523296 -2.111932 9.323254 8.173461 16.053604 23.69738 -1.7187641 -2.8302248 -8.53862 5.737681 2.454362 2.5287542 1.542642 -0.5243042 -15.216484 -11.955732 13.721095 19.918024 4.791927 -3.6531098 3.4327729 -2.671654 13.336648 13.8585 -0.8589227 1.6840752 4.6477976 -4.079787 -1.7631663 9.428943 -10.958109 5.866205 19.941536 -4.1954145 -5.4780416 -3.3087668 -12.156059 10.711382 -32.260727 -8.961572 -8.210656 0.047265194 -5.1238375 5.2911735 -2.2304568 14.815448 -10.408256 -10.475619 3.0706189 1.6917732 27.813656 -4.043412 -5.0604553 -2.9247713 6.893095 -3.365474 2.1663303 -9.706612 16.924528 2.7330017 5.233836 -8.604215 -7.096454 5.1239777 18.726938 6.83999 4.877025 2.4618104 -2.3245628 5.534675 9.900387 -25.475126 -10.737832 -7.25908 0.41369647 -12.85733 -2.281829 -7.5508466 12.213202 -3.8397787 5.626661 -2.85886 16.690884 -8.708003 -4.362927 2.4643185 14.351405 1.3229959 22.856718 13.835026 -4.4774094 -17.590666 7.1085677 -0.67393565 -2.1620545 -8.767347 -11.532622 -1.7422199 21.0854 -5.022519 1.0284674 -7.6167173 12.520004 -0.6692866 23.24022 3.1736453 19.356215 -6.86886 6.704395 -24.252628 1.8199528 8.563035 9.600309 12.525687	(3S)-3-hydroxydocosanoyl-CoA(4-) is a 3-hydroxydocosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxydocoscanoyl-CoA; major species at pH 7.3. It is a 3-hydroxydocosanoyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S)-3-hydroxydocosanoyl-CoA.
56927833	-3.3653514 12.9569 3.0492284 -5.156869 1.3933527 -27.338718 -1.8193021 5.5890427 9.409208 6.487773 5.5274634 -13.711828 -8.009984 9.529939 3.2139242 -5.936744 6.2027864 -5.0909114 -36.62427 14.143769 -12.198168 -20.954565 -14.309011 -15.358502 -11.485059 6.559685 4.551927 14.840432 -3.1436083 -14.113638 3.4564302 -7.3701415 4.2953863 15.017399 25.242891 6.222887 -5.714503 18.858984 0.69282293 4.432976 -12.080082 0.2995151 -1.3534956 -1.251641 -12.737719 -0.99615926 -1.2403404 10.156939 -2.6741626 26.203547 16.280079 -0.42502335 13.604337 7.680788 17.35333 -6.1268787 -3.5096505 8.271273 -3.9010134 -4.653889 3.6455774 -13.007229 4.374608 13.668979 -5.513023 2.0811303 6.2348046 5.844216 2.7062232 -10.824956 3.3075747 4.985559 -16.665695 6.9891343 -3.2042406 -6.5648794 -21.653376 18.62049 3.5550325 7.1907043 -16.83471 -12.746166 -3.6863308 11.14596 7.007421 -5.840602 12.622921 5.035645 18.629293 -10.19452 -0.39716417 1.7025876 4.588581 5.4219856 -3.6535857 -3.3181586 9.587046 2.0540276 0.7053075 0.7075985 11.729408 1.9647151 -22.4145 -2.1210852 8.370029 6.9080706 0.14782201 1.7904049 2.9761264 14.521389 -13.356377 5.121436 -3.9935093 -4.4924645 19.51289 -11.112054 -5.032002 9.576361 17.45382 17.12372 18.204569 3.4879498 -19.316658 -6.5890985 14.093404 -31.32593 26.839909 18.962309 -12.470216 16.751598 9.724463 0.8518298 -21.834473 22.96268 33.008354 1.0901954 9.022419 -2.4691737 28.66239 19.424839 -8.812019 -2.0900943 6.6250854 10.9475765 34.463047 -18.667849 -11.9029875 27.821175 -19.865656 0.60433775 12.018252 4.0681424 -22.199066 6.7767987 -1.8078655 6.2125783 25.7631 17.33733 30.3022 -9.502512 -26.716988 2.4487383 -18.246365 -7.825858 12.483064 -6.019281 37.70171 16.023972 -16.356707 1.8804888 9.214527 16.67415 11.073396 -3.3868394 -3.3824105 -0.5765173 25.566235 17.50459 -10.428078 -6.407898 -8.826898 1.1341472 -15.234371 1.3112158 8.898507 -3.8570101 -0.97659314 -8.060305 7.380761 3.3625526 13.618368 12.687434 2.6526263 4.973138 -0.9338466 11.877391 6.177578 3.5672395 4.8752937 3.0856662 -3.0192046 -5.625725 9.128169 17.637527 7.8394885 -3.726985 1.2815576 -4.5383286 3.0739374 7.557737 2.6078029 -0.8087152 -2.6833992 -5.841073 -2.1059391 9.215372 -6.13326 -0.44081056 8.346351 -9.113623 -3.471455 -1.1290998 -8.245775 12.408631 -18.784874 -9.205415 -14.01331 1.342573 -0.63741606 7.7887726 -0.17663713 5.231254 -0.06915178 0.19999813 -3.304384 -0.7207468 18.670341 -0.20560558 -17.367655 -8.820611 -2.920217 -7.7290783 -3.230041 -5.4725876 12.384146 4.5467496 5.0290713 -9.3547125 -7.9527063 3.0672798 13.102 6.6862135 -6.117451 9.374579 5.725107 8.813883 6.0379095 -22.300934 -11.771683 0.11293481 -5.525862 -10.19013 -1.1184127 -2.4198112 2.11192 -3.7883162 9.756487 2.6245332 16.655476 -4.389669 -0.124945864 -3.500407 1.5229684 4.596312 17.819027 22.660877 -2.4019532 -8.096283 11.913561 4.1179404 -6.9211264 -3.7770286 -0.030440323 1.3929715 17.2316 -7.36482 -8.163046 -5.860896 19.16766 8.230523 10.239747 -6.8603296 27.45129 -5.7072597 5.5361485 -22.053356 0.14707801 -5.6092553 10.813396 9.079951	Tunicamycin A2 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a tetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
21920889	0.82599455 1.6884844 0.22638485 -2.1776621 -1.6873705 -2.9400775 -0.43429077 1.0055264 -2.9198215 1.4659041 2.8544147 -4.0914273 1.0081117 -1.0988095 -1.2708434 -1.3382602 0.21017653 -0.32765502 -3.3322256 1.6964992 -2.7122753 -2.9323566 -0.1506513 -3.3083138 -1.257829 0.40695447 0.7311524 2.346811 -1.5933561 -3.473603 -0.3994957 -2.7453077 -1.2971679 3.143011 1.7855705 2.7094328 -1.1792617 3.330793 0.3800592 4.0700054 -1.9895027 0.17931363 0.12766719 -1.0675012 -2.5197701 0.45844287 -0.18037418 0.6921872 -0.9495746 2.7261825 2.648833 1.2604872 0.20718662 2.3112993 1.3857855 0.19013321 0.8707707 -0.21579523 -0.6532251 -1.0220673 -0.56995124 -3.2415845 1.2996075 4.359773 -0.90411764 1.7001818 2.140601 0.36660355 0.952313 0.9207468 0.21696514 1.4287806 -2.4871342 -0.2860252 -0.8671818 -1.2341995 -1.5288539 1.015508 0.24127428 1.6720139 -2.0418098 -0.81694347 -0.77173346 3.2227418 1.8133014 -2.2786047 -0.3177178 1.1804231 3.547471 0.23184904 0.5114548 1.0766461 -0.3206411 1.9124502 -0.48916113 2.5164433 0.70999306 -0.14897084 -0.7341872 -0.48371226 1.0871483 -0.27538764 -2.038384 -1.5151174 -1.9129249 -0.4330333 -1.5771917 0.18331543 -1.564843 2.648031 -0.9289236 -2.1150625 -3.371457 -0.4940497 0.021055024 0.18018177 0.7442283 3.122148 1.0936043 2.251292 1.3996688 0.4416962 -1.7987354 -0.8510388 1.0357273 -2.266595 3.9401333 4.024897 0.4318928 0.861641 4.1552496 0.26307473 -3.980004 3.3449292 2.540971 0.3397693 0.34258407 1.0062758 5.761815 0.12501661 -1.6284273 0.21860377 -1.5646178 1.4811453 3.4712033 -4.7874055 -1.3115972 1.6649276 0.07078834 1.3717003 -1.1172309 -0.42838788 -3.2763455 0.47548056 1.0250348 -0.43687838 3.1955407 1.8631493 3.2008576 -0.8806915 -3.9520538 0.47666895 -1.1693206 -2.7180326 -0.1259991 -1.7581055 4.293596 2.541255 -3.6601703 0.8741081 0.33868018 3.366045 0.9988489 1.90835 -1.4982272 -0.509307 4.81536 4.1010227 -2.7400563 -4.40236 1.6503597 -0.2895086 -3.3031797 1.6165141 2.2471483 0.7160481 -2.3535624 1.1772811 1.1083493 1.6030413 1.9415573 3.415674 1.3022641 -1.1301974 0.47136474 -0.626663 2.8680553 1.632557 -0.05882785 -0.3116482 -2.3234286 -0.45708358 0.7052515 2.4259963 -0.6552598 -0.62650293 1.5929852 0.8027648 1.485213 2.245422 -0.100477785 -0.53653663 1.5856403 -0.87190926 2.498605 0.49803376 -2.8670769 -2.0356839 2.06695 -0.33600843 -1.1242827 2.0929537 -2.787436 2.3145778 -5.3602896 1.2018075 -1.5887759 2.1942885 -2.398995 1.3514917 1.4553366 1.4952236 -2.0253685 -1.8078504 1.5054224 1.03582 2.0290549 -1.0275542 -1.890492 -0.9403055 -0.48796424 1.2717283 0.91140944 0.45876235 0.46169156 -1.9889942 0.4186169 -0.42487758 -2.6260753 -0.24987009 2.864149 0.8699169 -1.2773232 0.3078503 -0.45786816 -0.9848703 1.5257995 -0.0071637034 -0.16625172 -0.39632958 0.9502359 -2.1067622 -0.67917037 -1.4524281 0.84392214 0.8461369 1.4205334 -0.7765349 2.5205839 -1.6997137 0.063583806 -1.3792764 0.994696 1.2927153 2.2970324 0.51467836 -1.1027457 -1.2787939 0.66843975 -0.89404064 -2.424722 0.47827673 0.7466478 1.205834 2.6950471 0.37539375 1.207864 -0.78133285 1.3843465 0.52617854 4.4068284 -0.3155802 2.380894 -2.656489 -0.58900213 -3.5510516 -0.07904625 -0.14661595 1.288918 2.5189931	2-ethyl-3-ketopentanoic acid is a 3-oxo monocarboxylic acid that is pentanoic acid substituted at positions 2 and 3 by ethyl and oxo substituents respectively.
70697745	2.9969378 5.1962028 -1.8885353 -0.1323807 -2.7312322 -4.134009 -2.207128 -0.22429812 0.4960906 4.6913342 2.38031 -4.3506794 -5.34093 7.743156 -0.37624246 1.9193707 8.299635 -2.7316067 -12.086654 7.7931986 -7.639429 -7.8926787 -10.324494 -2.3662214 -7.9407063 3.229275 1.086637 9.707106 1.2112727 -4.817089 4.7565627 0.4294301 -0.2397013 8.600552 15.039332 -2.3770344 -2.8848522 4.4821506 -1.0882128 -1.6003103 -9.043731 3.5922055 4.3350296 -0.030493021 -1.4869338 -2.6375513 1.493472 0.9311055 -1.3116044 11.523164 6.236427 -2.4788325 4.5214467 -0.5658518 6.19858 3.8046339 -0.29237488 8.015915 -5.641815 0.3281368 5.471509 -5.0288024 0.2431612 9.413546 -1.9130089 0.37762296 2.7527297 6.19884 2.7012384 -6.56829 -3.5915694 3.605531 -7.261604 -0.73948026 3.8173537 -6.102433 -8.346904 13.597844 4.000366 5.140195 -9.546958 -4.8973722 -1.9873773 9.355487 6.2779865 -7.2717505 6.0521574 -5.2703633 14.788409 -6.463074 0.03693752 -1.076111 -2.489581 4.060424 -4.9137616 6.0549626 0.024901785 -0.26224533 0.63646495 -1.9365126 4.771151 -8.310585 -11.981191 -0.021018058 9.879323 4.418511 -4.6724086 -4.624137 -4.7678614 8.683454 -6.95186 1.400696 2.8416286 -0.22523913 11.82828 -9.156901 -0.31374064 2.5271616 8.997713 7.356124 2.5858893 3.4007518 -8.451704 -3.5458891 9.086072 -15.579394 16.12685 3.8001819 -5.180131 10.453678 4.354938 2.8515255 -16.088982 14.118486 16.587946 2.436719 7.4671783 -0.22257732 9.03875 12.221012 -3.0656521 -2.1179564 0.98598146 6.2332516 8.100608 -2.414931 -7.2593913 14.369976 -7.241768 2.7438087 -0.9729935 3.6125786 -8.950902 2.9893248 0.5171859 -2.923202 11.950913 4.2479043 11.363464 -7.121615 -11.898762 0.521539 -12.873217 -2.3185968 -1.6015077 -5.2350497 17.18786 8.451368 -6.888209 -3.9220614 0.022674773 6.3557963 4.9044456 -1.2209249 -3.709411 -1.1051192 0.6713213 10.190613 -4.018627 0.33143157 -3.4723392 2.754233 -6.8673005 1.8229101 4.814995 -4.8821206 2.7705958 -3.225186 1.1084095 1.703694 6.1821156 7.014588 5.53473 -0.0151292235 -1.1162747 3.363727 1.7482693 -0.6519729 1.5257249 4.2878494 5.3791227 -1.7849426 5.866864 11.885704 4.254365 5.0503945 0.09970204 0.833027 -2.692181 8.669405 2.3589036 -3.0786538 -2.9293425 -2.675768 2.9890935 4.684984 1.1284772 -6.302561 -3.2617776 -0.73371595 4.216768 -5.2619777 -2.0107572 0.3776525 -2.8351185 -8.129287 -6.224192 -1.228162 -0.31274995 3.6682966 -5.3434987 -2.292352 4.4660897 0.86846167 -0.20286888 3.4899156 4.906659 0.9661559 -3.7028365 -6.1696606 -4.324257 -5.1610236 -4.3005457 1.184098 -1.2518234 0.15175408 4.901798 -1.1722221 -3.8712177 -3.21913 6.786141 3.1768844 0.2684241 5.525388 0.14912075 8.141908 4.736537 -12.038891 -2.755157 -0.61256653 -9.763745 1.686538 -5.5389695 -0.9116301 -5.28832 -3.277479 1.9064876 -0.7023778 11.814335 4.8066263 0.863886 -3.377998 -0.9123285 1.6664816 10.14772 -1.9128933 -3.8761663 -5.632935 0.42125645 -2.8827143 -7.6586275 -7.169204 -2.146707 3.7078161 4.7794943 -9.5780115 -6.9297085 -6.086134 9.716928 2.997967 1.9385513 -4.9559197 12.885334 -0.68390685 0.10641536 -12.713104 -0.019776061 -4.9573903 -1.1484414 6.575372	6-desmethyl-N-methylfluvirucin A1 is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, a methyl group at position 3 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has a role as a metabolite and an anthelminthic drug. It is a lactam, a macrocycle and an aminoglycoside. It derives from a fluvirucin A1.
1833	-2.541586 2.2803257 -0.6632558 0.03726177 2.749604 -4.3476787 -4.224046 1.5640948 -1.57211 0.61932623 2.1832893 -4.0123544 1.1847601 6.4602985 2.5754936 0.040329665 2.0062897 1.61296 -6.7128825 3.7084954 -2.6662405 -1.9643033 -0.1548906 -4.5335455 -0.33601737 -0.021544233 -1.3537614 5.109782 -2.5042603 -1.6114516 -0.5369966 -0.63476795 2.6708055 1.8656725 0.6524409 2.2857647 -0.35039178 3.0195632 -0.7632653 0.34235683 0.039556652 0.6060725 -0.2258845 -2.7770772 -0.57455695 -2.6411326 3.7223234 -0.87677646 0.9438647 2.76379 1.9408661 -0.26731646 2.5039036 1.8923748 -1.3058949 -1.8739505 -1.0778344 -3.8149626 -2.897593 -2.3027253 -3.4612064 0.4295786 0.12575355 1.6308992 -0.5311698 0.2358236 -1.5721686 0.22429529 -0.0026072115 1.5348383 0.2547253 2.0700717 -1.2924939 0.28341913 -1.4701431 -0.6780462 -3.9056213 4.354137 3.9439955 6.2870264 0.5866331 -1.0835466 0.12624836 1.2242014 -0.8466662 0.029374138 1.380978 -1.3573353 5.2253904 -1.2067368 -1.8109581 -0.48321253 -0.6328682 0.1697271 0.5396802 0.35234004 -0.24774721 0.082222566 -2.9594107 0.50132835 -1.4765431 -1.4142954 -3.6924489 -1.9519609 2.7573729 0.3725327 3.0038977 -5.0249634 0.8166574 2.4796886 -0.9025575 -3.7299585 -3.948534 -0.81438446 4.8244824 -3.591055 3.996243 0.3784334 1.3506215 4.238153 2.5418267 -0.27315006 -4.4367642 0.3976082 4.4731483 -5.325552 3.697804 3.161686 0.13982847 3.033375 5.490444 -0.9587981 -4.520589 2.0258307 5.831794 2.313227 -1.5295631 -2.795586 3.0978374 5.9085994 -3.6324255 0.0024473667 -0.21114612 2.76685 6.3738394 -4.7993827 -1.6250271 1.742027 -6.008358 3.27412 5.3172708 -0.17959689 -7.9041877 0.83977526 -1.9059787 1.2795576 4.9050097 0.48145348 2.6442277 -5.1592116 -1.8572605 0.97693366 -2.1862574 -3.7891836 4.786664 -3.636002 4.539866 2.9982238 -1.2731323 -1.0927765 -0.55987525 0.58484924 3.2394671 -1.9100369 2.388999 -2.7656069 2.4858491 0.9323151 -3.5252082 -2.2091963 5.84249 -0.72716206 -2.2870874 -2.6581748 5.2423973 -1.2482501 -3.839753 1.9985646 -0.30138594 0.4513826 6.0465655 -0.16724652 -0.31275278 -1.2022804 -3.9269254 0.6730642 1.4978552 -0.426957 -0.39445156 -1.6857874 0.6026294 -6.46993 2.791529 0.37689233 -0.429136 0.9131491 -0.75667095 0.10385151 3.4045866 2.2667005 -2.1538634 4.91706 1.0349902 -1.2460037 3.5169382 0.81029046 -2.224529 2.0557842 -0.9565455 -2.235687 1.5880234 -4.273186 -3.1951127 -0.83596736 -6.092696 -0.69684094 2.0514443 -2.425761 1.3838619 -2.607225 0.33986077 4.5355096 0.4139825 -1.9495819 -1.4027848 0.8237852 1.1317408 0.2180396 1.3859404 0.40597686 1.4239687 -2.9517138 -1.4729955 -0.2519501 0.8954899 -1.9969977 2.3313506 0.6254664 -1.0060046 2.3965857 1.1616616 2.7034044 1.9168766 -0.04272707 -3.6525528 -0.43229687 1.9969268 -6.1843915 1.1983446 -3.5081985 -0.2522964 -2.4867785 -3.9857697 1.7766957 -2.979176 -0.32301673 0.45039463 0.68393844 0.6107181 1.6411117 0.4908749 -0.70684093 0.79752076 5.1273155 6.889553 -1.8093076 2.9589953 1.7249798 0.30071977 -1.3092401 -3.423081 -6.3438625 -5.0404 3.1081252 3.7861178 -4.1481833 3.2269394 0.13573068 3.5811954 -1.58083 2.0690522 1.3402352 5.3733053 -2.2630954 1.7804691 -1.9719253 0.08623937 0.15838382 0.9077207 3.8165858	O-methylserotonin is a member of the class of tryptamines that is the methyl ether derivative of serotonin. It has a role as a serotonergic agonist, a human metabolite, a mouse metabolite and a 5-hydroxytryptamine 2A receptor agonist. It is a member of tryptamines and an aromatic ether. It derives from a serotonin.
23663553	-0.14500803 2.9731143 -0.7453442 -2.9652586 -1.692399 -3.734487 -1.249085 3.0902004 -2.8000755 1.6162355 3.3291044 -2.1431468 1.4456084 -0.97426075 1.4171399 -3.6511307 0.27272153 -0.1575725 -4.5235386 3.2088692 -4.901691 -2.6845558 -1.5108794 -5.3022604 -0.8747898 0.7066975 1.4124992 2.9446476 -0.6399114 -5.51756 -2.6234996 -3.1793454 1.7377563 3.2560644 0.94385624 2.9517157 2.5667832 2.6378596 1.303203 4.3575997 -3.6314466 0.09194887 1.6343383 -1.1934385 -3.432657 0.15668884 3.6219501 -1.9115835 -2.6598074 1.2163326 6.039502 0.67692745 1.986582 3.5110102 1.1460882 -0.6142058 0.49122128 -3.1300166 -2.6825645 0.019830525 0.61191374 0.2241896 0.5644304 0.94758254 -1.8122002 2.9521275 1.0324131 0.14660507 -0.017506905 0.5581778 0.73415625 3.1977904 -3.727179 0.08586608 -2.814751 -0.08763426 -2.9729586 1.0938283 1.6859902 3.6676228 -1.0374737 -4.288863 -0.3181078 1.8577015 -0.033650428 -2.3762405 -0.9659887 0.15786538 2.4945786 0.046574235 -0.63145334 -2.644157 -0.57793367 1.9384427 -0.31418917 0.8515383 2.1493597 -2.310741 -3.6390247 -0.53530675 0.48151183 -1.1872363 -3.0236883 -2.465564 0.88724154 -0.9714603 -0.37144417 -2.646058 0.36304015 2.0266967 -1.8710784 -1.5361367 -2.9121394 -0.33752275 1.9736716 -0.69418967 2.2973347 0.08843768 0.20814604 3.1958694 1.4254587 -2.2901974 -2.5057764 -1.0011468 2.1208386 -3.6526804 2.9828224 4.2304373 0.5235375 0.65045965 4.7070622 -0.75466496 -4.4331875 1.7850232 2.9324877 0.8008588 -0.6539738 -3.9042683 3.5757675 1.5726867 -0.09500428 -0.38527858 0.13773462 3.7781298 6.0751457 -4.336847 -1.2163448 2.3464496 -1.7443442 0.5095766 4.6475587 -2.6295748 -5.3571014 0.643549 -1.0320349 -0.17369518 3.7497175 0.17423068 0.21260554 -3.6274016 -3.1928575 -0.3405538 -2.2151165 -0.9983033 2.4119384 -5.181159 6.423216 2.795679 -4.092541 -0.32531005 -1.4249375 -1.4749677 3.1423683 0.7869518 3.0260744 -1.9310955 3.1450002 1.6944563 -2.6519432 -2.6018405 5.7818484 -0.54905605 -3.0057638 1.0906729 1.1154058 1.1355276 -4.8849697 2.2912054 -0.30466124 1.6315222 4.4472384 1.5321686 0.07580571 -1.3237432 -3.7612302 -0.47256267 3.5335665 1.2255987 0.3797782 -1.2580231 -2.0305765 -4.35406 1.6478075 3.944815 -0.9841193 -0.6775198 1.9783479 -0.09438047 3.273447 3.2264462 -0.67494667 3.311955 1.158664 -0.11126596 5.2751327 0.13539545 -4.617855 0.51137376 0.8279689 0.963625 2.4548993 -2.4513497 -3.5211844 0.1641041 -5.355467 0.5762687 2.9356513 -0.31804556 -1.4951018 -0.77039504 0.5239196 4.7392154 -1.585633 -0.847859 0.5460674 0.29306477 -0.4201895 0.0419154 1.1496418 0.68497264 2.459837 -2.6918442 -3.165294 0.5675027 -0.27542478 -3.0350165 2.1032095 0.70055515 -4.435827 1.21152 4.0746803 2.9329207 2.8182595 0.9623532 -2.868561 0.555854 3.1566277 -2.3159642 1.0474036 -3.781064 0.5347134 -2.5131505 -2.1193588 0.87156236 -2.6911373 -0.66843396 -0.69350994 0.97027624 2.9559026 0.60985845 -0.1735822 0.807605 3.9185336 6.0744424 5.1668763 -3.817408 2.071728 2.5465345 -1.497172 -0.994725 -3.4813802 -3.1897662 -2.5954196 2.1920514 4.0809073 -1.4687532 1.3910799 -0.09044376 1.935999 -1.2735183 5.5255456 -0.37447163 3.7597084 -2.1621735 0.90323484 -3.3672864 1.1074965 0.92992103 2.6427126 2.06501	Sodium 2-((131)I)iodohippurate is an isotopically modified compound, an organic sodium salt and a sodium 2-iodohippurate. It has a role as a radiopharmaceutical. It derives from a N-benzoylglycine.
12049690	-2.4261942 4.741238 -0.7931057 -6.0774 2.7133393 -6.906765 -5.5523653 3.8587935 -7.0682383 1.9475485 6.756756 -8.4441185 2.4478004 6.5032682 4.373641 -1.3095273 -0.023688689 0.78388333 -9.389017 3.7808342 -6.414363 -5.0364776 -0.6219331 -8.832863 0.44602448 1.3287015 0.9849461 7.95846 -3.7527668 -3.683298 -0.111646265 -3.1492872 1.2395787 3.337098 0.7707778 5.4838433 1.5999533 2.6038854 -2.2218232 1.0889363 -3.2906263 -0.35795587 1.3538082 -4.7549 -2.7962453 -3.0154488 7.270006 -2.1122825 -0.8729643 7.6979337 6.340878 2.8712842 1.7262766 1.8960162 -1.5733539 -0.6462972 -1.5016973 -3.0120385 -2.366701 -0.6799693 -3.8179574 -2.6966803 1.5419058 2.756916 0.7048289 1.1700172 0.24781173 -1.0653087 -1.6974319 2.6635578 1.1239336 3.6767883 -1.9446956 3.0144541 -3.308291 -1.7692654 -4.2193317 6.7556367 5.513203 7.15441 -0.3275752 -2.7011118 0.99630505 -0.43228346 -0.07531688 -3.2106032 2.9007056 -1.2916884 9.997146 -1.7769691 -1.2722671 -6.3579516 -0.47651485 1.0785241 1.6362303 2.4839554 -0.64704937 0.9797836 -7.127961 1.795573 0.7947054 -3.1726644 -6.7107635 -4.3287086 4.3437576 1.15288 -1.8655505 -2.8180237 1.3297411 1.4944403 -4.714546 -6.334523 -6.094206 -1.0906332 6.4441214 -4.575353 4.610816 1.0198057 -0.08430487 6.3123612 1.5492575 0.7381329 -6.2706413 -1.2581115 6.8820324 -6.9563394 3.9442332 8.412123 -1.5697653 0.79190516 6.558909 0.51757437 -7.0499606 0.85521966 5.3762403 1.580102 -4.335263 -3.4498527 5.5677657 1.5666741 -3.8385756 -0.8257261 -0.21434033 4.404684 9.939951 -9.757617 -0.63787806 1.8551183 -7.7243037 2.8071785 8.000962 -4.510738 -11.942685 3.5607955 -2.6712027 0.9376414 4.599109 2.2230253 1.1121157 -7.250409 -1.6311826 -0.72902465 -2.1663673 -5.684963 6.7284694 -1.1559209 9.944122 3.9009137 -1.2811158 -3.6130137 -1.437194 1.8858842 5.203226 -1.2379308 1.0713118 -3.818683 6.4910016 0.49711087 -9.233758 -3.599753 7.3337345 -1.411631 -7.090308 -0.25426194 5.4098845 1.6300273 -4.59614 1.9806929 -0.62007046 3.1801264 6.5505085 0.85163337 -1.4550695 -2.8698258 -5.09476 -0.66955614 3.3167164 1.1727817 0.49241287 -1.6168964 -0.035043746 -8.585782 2.9516118 3.0220344 0.9354538 -2.2661626 -0.76027334 -1.0930314 5.964783 2.3671029 -0.08349246 5.017013 1.3717239 -0.30998263 1.8495617 2.3230867 -4.172218 3.7026384 0.6599454 -4.054889 2.281536 -7.3555374 -6.158939 -1.4927452 -9.741915 1.1867094 4.931174 -0.6117322 -1.973069 -0.5485462 1.8274755 8.465096 0.06265263 -3.5410342 -0.6033403 -0.44348025 -0.4185428 1.1967454 0.99628776 -1.308247 0.43193707 -1.9836135 -0.49097177 -1.693508 2.8371332 -1.9542786 0.12256542 -1.3190981 -4.2142563 3.9205008 2.4540899 6.902403 2.6847503 1.8150504 -5.1966314 -1.7018439 4.250365 -4.3450656 -0.36965373 -3.9126034 -0.05147721 -3.1494195 -4.611363 2.6544623 -4.3900065 0.8094238 0.9841175 1.1057012 3.1826787 3.1560056 1.5086777 -2.4829333 -2.1688933 5.9698005 11.177095 -2.8487425 2.9891777 4.24326 1.771422 0.22295904 -7.180899 -7.5048494 -4.4861784 6.716233 7.3132195 -2.3568945 3.0772433 0.7260057 6.985944 -0.036096744 2.77847 1.4380387 6.813865 -4.335017 -0.17229013 -6.9369164 1.6720726 -0.79077333 1.7581049 3.7861679	4-[(1R)-1-hydroxy-2-{[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which the carbon bearing the hydroxy group has R configuration while the remaining stereocentre has S configuration. It is an enantiomer of a 4-[(1S)-1-hydroxy-2-{[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol.
7460	1.0120268 1.6359128 -2.511763 -0.49519944 -2.098837 -1.6053829 -3.8724167 0.029540628 -0.097879186 3.623602 0.1486078 -2.3891385 0.48292437 6.325079 2.4095707 -0.54447734 1.0897553 -1.6068323 -3.4132822 2.257635 -3.817813 -3.4330387 -3.166197 -0.58754784 -1.7277972 1.025162 -0.40236217 5.239897 -0.6462984 -3.306414 0.59786165 -1.0873978 -1.0261561 2.922504 4.010865 1.0303351 -0.05554533 1.2043614 -2.7867374 -0.00016348623 -0.049503744 1.4440876 4.415076 -1.9806012 -0.9125221 -3.1043286 2.1330233 -1.2025566 0.48557746 2.9778945 3.9531555 -2.0277689 3.2025566 0.121717855 0.8895649 0.77789605 0.96564204 -0.32651177 -0.5606329 -0.7710496 2.6928284 -3.425121 -0.7455083 3.513082 -1.5015073 -0.6358423 0.57518095 2.6512742 -0.35017934 -1.0236309 -0.57797414 3.1884584 -3.5573475 -2.3182921 0.3656852 -1.4613209 -0.66976917 2.9052334 1.6626711 3.3089757 0.11375744 0.45232275 1.4732695 2.4627423 1.0873781 -2.57589 1.9483558 -2.1531727 4.6845527 -2.4350986 -1.0084753 -0.5957764 0.48668253 0.03087049 -0.33128107 2.80243 -0.8392789 1.8267632 -2.5777996 -0.7435491 -1.2728446 -3.7818751 -2.3258595 0.20694934 2.4079268 -0.19855055 -0.6881811 -2.3894176 -0.9518336 0.7683121 -1.784367 -1.8806614 -2.370859 -0.4787495 1.8832371 -0.54145765 1.6754798 0.21754837 1.6018221 1.9542812 1.3806541 0.1484267 -0.7753358 0.69834566 2.6156843 -4.774895 4.2914743 1.468602 -1.0139886 2.5511632 4.326965 1.0577302 -3.8575592 0.080165446 2.4763453 0.90688556 0.27399004 2.0698771 1.7104431 2.607418 -1.517622 -0.43738168 -2.0110197 0.98047197 1.9865124 -3.1593673 -0.8479682 0.15752648 -2.6305358 0.41389096 -0.45165396 -3.5753667 -5.4510403 1.9962028 0.503914 -2.0394402 1.1829492 2.1904643 1.0451988 -2.058478 -0.96279544 0.19725788 -1.8378234 -2.3534894 -0.26623738 -0.13550414 1.4722085 1.5451884 -1.8774884 -1.1008468 -0.34165072 2.507514 0.38444465 0.95152944 -0.18373622 -2.1784437 -0.12380341 2.7574048 -0.86168677 -0.2730022 1.2145958 2.6227062 -1.0633801 -1.3483782 1.8904878 -1.2692024 -3.4096775 2.3633525 0.109923765 1.8543712 2.0003178 1.6484513 0.0061746314 -1.238134 0.32727724 -1.2473469 1.5889726 0.65593594 1.0943465 1.9000121 0.64730847 -2.4262927 1.2331438 2.7619717 -0.22983468 1.5873172 1.4614159 -2.7178228 1.2749469 1.0222286 0.5644068 0.41891313 -1.1856098 -0.9256996 -0.2803777 1.0432799 -0.2280688 0.9713695 -0.24310341 -2.4635818 0.83515745 -3.5559103 -1.3792785 -0.35655767 -1.7713219 -2.1240246 -0.35195887 0.038288046 -0.01081831 1.0532322 1.770889 2.6003768 2.2722971 -3.2024212 2.0571604 -0.06957242 1.6255643 -0.39604315 0.34277236 -3.3755856 -2.419144 0.27999368 -0.13004561 0.3924819 -1.3611572 -0.71635115 -0.5083525 0.12703568 -2.272501 -3.2171566 0.69393915 1.9351218 0.36796865 0.9338691 1.1872101 1.2676399 2.267096 -0.6112068 0.11080018 -0.048976645 -1.9224172 1.2728062 -3.585515 0.09452362 -2.8896189 -0.14717396 1.1254709 -1.6129749 -0.48328704 1.4514756 0.050599024 -0.9688853 -2.3550901 1.0833511 1.8934087 -3.1089284 2.184248 2.1205616 0.7139119 -1.6637651 -3.6176054 -0.10886171 -0.9162315 3.1473887 2.295597 -2.0457113 -2.955576 1.0441899 1.4163389 1.3510755 -0.38287753 0.8499541 4.312784 -1.9871242 -2.0555196 -4.474034 0.7756597 -0.5945749 -1.95917 2.181522	Alpha-phellandrene is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which both double bonds are endocyclic (cf. alpha-phellandrene, where one of them is exocyclic). It has a role as a volatile oil component, a plant metabolite and an antimicrobial agent. It is a phellandrene and a cyclohexadiene.
70680321	3.5209484 23.00008 3.3479574 -6.3696733 7.145044 -27.196314 -5.423419 15.085221 3.450136 13.342104 15.701428 -14.554335 -1.5610201 10.998564 7.7210183 -7.3382816 7.5913 -1.4810647 -35.468388 16.449291 -21.033756 -18.09312 -18.6489 -16.47395 -16.001791 5.4416904 3.7246237 18.87395 -6.7145677 -15.306342 -0.9087799 -0.77810854 3.8847032 15.414358 17.801044 9.260551 5.63257 17.878607 -0.46292293 2.6552732 -14.560365 3.4375186 -3.7826183 -8.219905 -19.627441 -1.4982657 10.6411495 -1.0420188 -2.9391642 11.348465 22.144133 0.18087631 11.890806 9.883507 16.29912 -4.706707 2.0793452 -1.3648343 -9.942606 -12.737589 4.3097577 -11.244845 12.447375 16.084763 -6.186808 0.15232037 5.2676606 1.3546573 3.8454304 5.613741 0.51205385 11.011827 -21.193748 9.775019 -1.3632644 2.8334775 -18.828629 11.058832 6.476609 9.448243 -7.226021 -10.314025 0.08048697 8.053013 0.6413863 -4.7128263 13.909523 4.737131 18.197475 -9.047062 -5.3259583 -6.5061927 6.425783 5.3373256 -5.7274504 0.83001274 13.107224 -2.7640734 1.692083 1.8729666 8.977675 7.4498734 -13.298174 -4.3703156 1.7566706 -3.1016166 0.35861158 -0.8617576 7.3237376 20.513885 -17.839582 -8.380398 -13.297041 -2.9456577 15.990913 -4.6360703 -1.2095942 2.6580424 11.7466135 13.649296 14.956168 -1.5386969 -27.18618 -0.94837266 13.541869 -21.68228 28.5247 16.332903 -4.381891 19.095654 14.036002 2.4812067 -20.241438 19.427687 27.625315 0.86567664 4.6288843 -2.7511206 25.481325 16.693668 -2.4104223 -5.539915 4.3350015 17.734371 30.909718 -23.62611 -6.070402 24.754347 -25.14198 5.163562 20.108404 -2.6335187 -27.981293 5.190833 -7.3555307 6.0736756 20.762133 19.524801 22.428423 -15.486634 -12.885982 0.26248446 -22.674269 -10.385633 8.98644 -11.41943 34.28754 11.461714 -15.055196 -4.5145574 5.2425194 10.036759 15.27626 -6.931993 2.9346316 -7.660076 25.397736 8.504762 -4.458306 -4.119023 4.4924045 -3.444284 -8.881759 -2.0319295 16.314299 2.4636161 -4.7096252 -3.295835 1.9333401 -2.432855 18.384722 9.762831 3.4973469 -6.7614317 -7.075668 6.968657 4.7608194 -3.500011 -3.546985 -2.698067 -7.2718396 -14.006681 13.339731 16.74431 4.1391335 3.7456346 2.6041028 -4.6475253 14.585229 14.311063 6.1339207 7.303493 0.05188587 5.6228843 2.2345376 12.98575 -7.2769485 10.491476 11.796439 -2.8586245 -2.0077665 -11.909631 -8.82762 6.6467266 -18.349165 -9.892107 -3.1685863 2.0574675 1.8822874 -2.7114592 0.9429033 16.132395 -5.478839 -5.305358 -1.2721572 1.2010591 15.12647 -3.5112123 -3.2162719 -6.222444 5.819885 -0.8661935 -2.660345 -5.3170853 12.388833 -3.6356359 0.7380705 -9.246438 -5.9864497 -0.8353932 14.5570545 11.542208 6.773 0.44227803 -4.856164 8.429535 5.6871243 -21.309977 -4.39811 -3.4785275 -4.231036 -9.845142 -6.1095033 -1.3850307 3.8408916 -4.261504 8.145714 3.8359823 8.940476 -4.905647 1.409761 5.357409 11.976206 -0.058766276 26.88787 3.5975642 -2.5235837 -11.655612 -0.91492164 2.0951407 -0.8556682 -9.42397 -9.545894 4.262544 13.53579 -11.232739 1.6980361 -6.1443973 10.479699 -6.881356 13.993967 -4.120747 16.810987 -8.059617 2.488295 -19.342659 -2.859808 8.638858 6.8466973 8.484398	3-hydroxy-3-phenylpropionyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-phenylpropionic acid. It derives from a 3-hydroxy-3-phenylpropionic acid. It is a conjugate base of a 3-hydroxy-3-phenylpropionyl-CoA(4-).
134716594	-17.066868 100.983986 48.94168 -39.639786 24.906403 -205.02205 7.113775 27.035357 105.4782 55.682716 13.7489195 -75.392075 -91.53326 62.65881 57.0244 -57.739452 64.82036 -71.09817 -284.3738 126.72419 -87.95784 -173.20776 -129.3037 -108.63111 -102.728745 57.31308 44.522327 88.436935 -10.038408 -88.33633 15.91265 -32.64422 31.40597 118.99902 188.36145 26.399588 -56.79211 160.5802 12.619532 28.727251 -135.291 4.1630235 -29.838266 -6.208863 -59.16843 8.251863 -2.817413 68.60727 -22.987583 235.5404 98.458755 -19.456028 115.96911 31.608397 161.69456 -15.574102 -17.004934 85.78042 -37.173004 -39.511078 34.578255 -83.256195 20.824957 75.296326 -47.712547 -6.9033246 50.442432 41.468983 -11.995551 -66.79256 10.415713 51.8627 -106.2662 68.02498 -7.7280087 -65.57093 -163.04506 128.90663 5.014349 44.433636 -111.47121 -98.60493 -59.55487 46.295223 66.886826 -19.733961 91.06031 49.03357 121.37879 -58.012367 -12.062442 6.95414 0.0089708045 35.124752 -12.369057 -62.855694 92.01583 16.1265 5.6873813 -5.1697807 98.83882 7.1232934 -153.31543 -7.45341 78.66802 50.951233 7.692088 9.154265 23.099758 85.41701 -106.84496 65.91066 14.61969 -20.268291 162.15271 -99.94799 -55.114353 57.61455 99.15995 124.698074 132.47731 27.692062 -150.95233 -40.144947 76.776375 -246.60596 193.97075 102.01801 -125.9547 116.55919 52.409534 7.778185 -129.86072 184.63168 248.2925 47.787228 51.20476 -33.23499 191.39714 150.36725 -101.92792 -6.7135406 45.568886 70.48881 248.08727 -116.24521 -94.891174 194.1 -160.74414 31.586817 123.29065 38.53428 -101.82524 46.371075 -35.13043 68.01134 220.512 126.16009 229.17429 -62.508198 -215.15926 4.4289455 -114.993996 -34.76666 106.75514 -46.368557 309.19238 99.10658 -126.8569 9.417316 80.08669 119.33554 90.30755 -40.89271 -29.017368 -0.4964076 164.06136 134.1175 -82.5413 -53.337204 -83.117744 17.40823 -114.97993 11.053717 38.52957 -16.897137 32.90638 -67.087234 37.511906 2.894156 85.596146 87.628426 10.77035 72.88524 -12.664511 75.57976 19.877457 28.67922 28.116503 15.960782 -13.854358 -40.575893 69.43944 158.98212 47.188564 -31.14306 -25.541151 14.27755 -3.7239313 99.97908 5.6797276 -7.8009973 -60.48481 -65.11713 -35.20834 86.47956 -54.25366 14.745609 61.750473 -66.81468 -24.338818 2.0795748 -28.500076 106.953354 -87.35806 -96.537056 -85.5953 30.65087 49.823666 38.246223 -5.8551273 41.913612 4.4069257 -11.354713 -24.149237 24.135418 147.55585 -3.9832938 -131.41309 -50.30295 -13.401577 -27.407776 -8.279326 -28.20603 100.46366 20.376116 36.504673 -83.61149 -36.71029 7.769733 72.20421 35.12212 -43.139225 54.466053 45.09828 69.88787 37.49449 -181.26913 -66.71802 7.786452 -64.95467 -103.148445 22.29794 -8.461618 36.21816 -42.856117 91.84414 56.975548 118.72561 -32.843983 2.7892294 14.304161 35.11639 27.331852 194.48785 149.96916 -23.999727 -81.33604 77.91001 51.153706 -11.661731 -48.750374 0.33389482 -6.5192494 138.23357 -81.23759 -52.639107 -39.83905 145.2711 30.871706 71.5538 -48.578747 196.72658 -5.04991 68.28331 -173.11627 5.6205397 -25.98837 99.459755 56.04541	N(1),N(3)-bis[2-[bis(2-{[2-({2-[(2-{[6-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyloxy)hexanoyl]amino}ethyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)ethyl]amino}-2-oxoethyl)amino]ethyl]-2-[2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl]malonamide is a dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-[bis(2-{[2-({2-[(2-{[6-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyloxy)hexanoyl]amino}ethyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)ethyl]amino}-2-oxoethyl)amino]ethyl branch and with a 2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl substituent at C-2.
91825598	0.834063 5.924838 -4.4992647 -3.3747363 -5.339869 -6.044322 -4.541926 2.2498498 3.453785 2.2755108 3.8549967 -8.276093 -0.37602156 8.3745575 0.07618924 -2.4480443 7.3056383 1.0538944 -10.722365 4.031075 0.2537522 -4.0709877 -4.2652864 -2.7609696 -2.742718 -2.0411613 -0.29626447 8.542952 -3.7907639 -5.6496263 0.05738744 -1.3411541 0.6372663 5.7047515 5.3870234 0.9368193 -2.1678526 3.0321512 -1.0122288 -0.14008558 -2.2076933 3.911202 2.152027 -5.8325944 -2.65949 -2.0973644 1.0139701 -1.087806 0.7724341 2.5002813 5.0873404 -3.705591 0.8853346 2.723977 -0.12568754 1.5668372 -2.3859456 -2.2970665 -3.277277 -1.9265798 0.73711455 -1.8706954 -4.6143928 6.348888 -4.009273 0.19933954 1.7358103 6.7114058 -2.319126 3.7806506 1.0670543 1.9457302 -5.7334185 -0.667463 -0.11794068 -3.815565 -5.565341 9.081813 6.4295316 10.105784 -2.7301066 -3.3775191 -0.83940464 7.261412 0.6292187 -2.463936 3.3589427 -0.7394991 9.751495 -7.959245 -3.250379 -0.10051837 -0.068094164 1.2719976 -4.4826427 4.7412148 2.281177 0.028046086 -1.7470042 1.0935992 2.640227 -7.3193617 -9.205379 0.31059253 5.6331224 -0.775878 3.015597 -4.6269674 -4.059517 4.0948334 -0.6889781 0.5705362 -2.587038 -2.9229171 10.301572 -3.1950028 1.3279734 -0.69667315 4.2429247 5.5470734 0.96521604 -0.9320015 -6.134091 0.76868093 2.726012 -7.989769 9.124009 3.1976824 -0.62885284 5.431173 4.866338 -1.2548254 -8.036918 3.0343425 12.669484 3.1444316 4.342931 3.5119598 7.690267 9.484427 -3.1055548 -1.6757212 -4.332147 1.1711565 7.7641234 -4.078302 -6.417129 7.5890365 -4.592414 1.0141282 4.8231707 0.21585971 -12.7625475 0.7686935 -1.574999 1.3225299 7.5085206 5.790867 2.5176632 -5.8497043 -5.863374 1.3162221 -6.6408453 -2.3186786 -0.14583653 -5.81214 13.857522 5.3900523 -4.7876873 -3.3192034 -0.66366106 2.413091 6.574605 -0.6921541 -1.5219707 -1.5464449 3.4768152 6.0913696 -1.2148316 3.2993548 -0.35437915 -1.1594676 -6.477012 -4.32728 2.0180895 -4.504523 -4.5056686 5.6790614 -0.14475563 0.7218775 6.236864 4.645977 1.7673521 -1.3652451 -2.1659706 1.2401682 4.1761913 -2.3284183 1.1680858 3.0759504 -0.0217641 -6.4032507 0.8717848 4.882664 1.8696687 2.3050773 2.788391 -3.2571607 3.7200358 4.5944476 3.1092653 4.0853257 0.6112852 0.7989701 2.0891597 2.1304636 0.9059321 1.3257387 0.28546387 1.3666775 2.077868 -7.016246 -1.4234574 0.6108379 -7.8682404 -3.2644722 1.1831889 -4.8301864 -0.6666301 -2.089759 3.195885 4.1015854 1.3485682 -3.3808846 0.07592463 1.754544 3.3456085 -0.44810328 -0.36036387 -3.5037577 -1.2124319 -5.563676 -6.403161 0.9955185 -1.3122139 -4.9858236 1.8795702 0.9050565 -1.1513281 -2.6801813 5.647308 3.436127 -0.78044367 1.2360955 -0.25413108 4.3408785 2.733593 -6.067008 2.0039842 -2.5070987 -1.8708266 -5.9000754 -4.976202 -0.7774056 -2.6666923 0.5619974 2.328598 2.922638 0.4983155 0.8835947 0.41036728 -1.581834 0.6782737 7.634843 5.2115507 -0.036403507 1.3115151 -0.02324614 -2.1002274 -4.3006883 -7.6386495 -3.9564564 -4.5977254 1.6024563 3.3385193 -5.6604733 -1.9344369 0.59162384 5.764003 0.33919534 1.526966 -2.4995458 10.577023 -1.2809253 1.062964 -9.751944 3.6238434 0.3462674 1.9183201 7.5384383	7-demethylmitomycin B is a member of the family of mitomycins that is mitomycin B in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a mitomycin, a hemiaminal and an organic heterotetracyclic compound. It is a conjugate acid of a 7-demethylmitomycin B(1-).
129626632	3.3291993 8.808994 0.5407643 -3.8881857 -1.0172962 -6.603384 -5.0605435 2.8271945 -6.5643024 6.015483 7.674308 -6.970902 1.7632495 2.8498397 1.6320484 -3.6370118 4.262063 3.7253063 -13.347677 3.7710764 -2.9922855 -4.844487 -2.056117 -9.173383 -6.272013 6.773969 3.003125 10.951115 -4.457199 -6.7797947 0.1380536 -4.574392 -2.40528 6.303383 12.402575 5.6455297 -1.6430217 8.728406 -1.4411696 4.053297 -0.3407811 -5.054188 0.09896177 -0.19842972 -9.127871 1.3384072 -0.93387556 2.5294652 -1.4265859 5.751253 6.888975 4.2504344 6.7303877 5.4770308 3.1829984 -4.178099 -0.90913314 1.1189553 0.5578251 -4.602278 1.1010199 -9.6432295 0.33732474 10.913811 2.1282406 -0.6089895 2.6399875 0.42287463 4.0484133 -8.023241 3.7383657 0.59612584 -5.709042 2.1079643 -0.3468336 1.6154239 -4.8967724 8.035499 2.5319154 1.6680572 -5.059304 -0.8370032 2.4139583 8.830638 2.3853467 -2.4286225 0.20790285 -0.32372734 9.966063 -7.219007 2.3485394 3.1656256 6.689421 -1.980509 -1.3126998 0.49392593 -0.26805776 0.11061968 1.2460389 2.3424373 4.8307414 0.09981173 -6.7586694 -2.1640537 -4.067428 5.6883955 -1.536139 2.1000986 3.4077914 7.117566 -5.278914 1.1486212 -9.306973 -4.70341 0.82987607 -0.2216268 -5.814295 6.1347556 6.0026374 9.124757 10.583431 2.1550364 -0.77132386 0.9310372 7.408369 -16.267294 9.595388 11.446705 -5.5767875 8.066537 9.261518 -4.706486 -5.193075 3.5351481 9.302972 -4.096462 3.246462 1.5976 11.79108 3.537684 -2.4203115 0.44854045 2.4052403 6.518013 9.496762 -12.837936 -4.184331 9.266754 -7.7771654 -0.051242854 -0.2412457 -1.9557531 -10.136256 3.1715605 -2.1784978 1.438059 2.748354 9.669004 13.416166 -3.4685252 -11.2806635 5.003693 -1.5659407 -5.658418 7.243941 0.40656528 6.7771935 8.546292 -3.7764657 4.849263 -0.120515935 8.65852 0.31163418 1.4487281 -2.4944036 1.853115 11.494555 4.924303 -5.721853 -6.12774 -0.25432754 1.9716604 -7.5669565 0.2346513 7.0108533 3.0072799 -3.3759828 -3.5297437 5.435214 6.4847126 3.0598912 10.030695 0.31652588 -1.8208342 2.5254889 5.5485125 5.09875 3.6276045 5.5861955 1.943377 -0.78856623 0.88724816 1.8318067 1.7973542 3.433265 -4.751014 0.13882677 -4.716603 2.70646 -1.578896 -1.0524168 1.5262455 5.4634895 -9.268489 3.101185 -1.539181 -0.7459699 -5.690234 5.6369205 -4.4959846 -2.623728 5.972304 -4.123365 5.5789156 -14.029076 2.4350755 -8.619801 0.4329772 -4.1286216 6.4643054 3.1173468 0.96127605 -0.08031553 -3.954895 2.3209605 -1.2774944 9.384749 -2.2377486 -8.039933 -6.853005 -2.6588056 -2.2401805 1.2584356 -3.0294454 2.8644538 3.4444876 -1.7773141 -2.1310496 -4.7135267 7.564395 8.339764 1.6925198 -2.0550942 4.0726933 3.6732903 -3.3357074 9.028358 -4.35943 -9.158203 -4.6211967 3.0666704 -5.1386 -3.2699502 -4.0081925 2.3445513 2.1181605 7.182333 -3.9193614 8.007741 -2.6576154 -4.2506943 -1.4160172 0.13735956 0.7296216 1.5377544 11.3632 -1.3135065 -0.47963887 6.2245483 -3.6967528 -6.408778 3.9809587 -1.5162287 1.9042574 7.2021685 3.97305 -1.4108016 -3.24779 8.528773 6.184949 5.076078 0.39405555 6.9907994 -1.9129544 2.7406678 -3.932516 2.5441933 0.376504 2.190218 3.0182555	11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,12E)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 11. It has a role as a rat metabolite. It is an epoxy(hydroxy)icosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoate.
11832674	2.3445232 4.3175898 -3.1089277 -0.8048066 -5.8531513 -0.71418214 -2.4630418 -0.16476703 2.1801379 3.602037 5.2896338 -5.7088237 -0.76914537 8.959917 1.2871273 -2.406544 8.785622 -1.0495434 -7.504658 3.4619431 -1.8407086 -6.6438246 -5.8703175 0.65017104 -5.5907965 0.7365279 -1.5881873 9.687915 -0.6355394 -5.6303916 1.2134199 0.12984037 0.2973807 5.5254145 6.824813 -0.058835536 -0.43373632 1.3495739 -2.2585053 -1.7391787 -2.084633 2.866773 8.428562 -4.608396 -2.7282884 -2.379551 1.447801 -1.622476 -0.24726824 0.74866515 4.10896 -4.423126 2.0347922 1.7585962 -0.46315232 6.1109376 -0.51100194 1.579866 -1.4597495 -1.7469057 3.9971564 -3.6001492 -2.8436434 8.434381 -2.6656065 -1.4205647 2.5820146 4.5887246 0.28829956 -0.8702748 -3.2413406 0.70718765 -5.4190874 -2.4684176 2.9713545 -2.448632 -1.3416467 9.232966 4.734171 5.6548963 -1.3173213 -1.4963894 0.65807897 7.488048 1.4263672 -3.5168116 2.1600497 -4.457793 8.548555 -4.7789207 1.3364402 -1.8735006 -1.9376078 -0.30449337 -2.6610901 5.500214 0.6417244 2.2977262 -3.1352003 -1.1859323 0.94508004 -8.389086 -5.073243 1.33523 5.2358756 3.5203938 -0.992818 -5.3967905 -3.1190872 5.082409 -4.0983768 2.7595284 0.27928376 -2.6508076 6.295199 -2.3188417 -0.4812263 -2.4464605 4.1946974 6.324059 0.33704203 1.68431 -3.3943875 -0.29752222 5.168359 -8.001283 7.296282 1.88183 -1.617527 5.9000645 2.409047 -0.78086585 -7.0700526 1.9470623 8.180742 2.2044816 3.446402 2.454545 6.1286416 5.928623 -2.7277184 -0.42968172 -0.3543033 2.7504835 2.834537 -3.675129 -6.2654443 5.1228013 -2.8466325 -1.365092 -0.9902819 -2.4564784 -7.5849943 2.0832214 1.2545471 -1.6716619 2.959543 3.4214876 2.7168646 -4.3078756 -1.4360135 1.5542831 -5.3150425 -2.2359445 -6.153111 -1.7019842 9.000107 3.5853295 -4.0637264 -2.9899356 -0.18231699 3.3407445 2.0455132 -0.103255756 -1.5449116 -2.2956543 0.118956834 5.363641 -0.9683001 3.0530798 -2.1278136 1.4548466 -5.7404985 -2.3610246 2.96753 -0.22763076 -5.336561 4.6647825 2.100945 1.4167999 5.18499 3.6528995 2.644432 -3.7776248 2.7989793 0.7482921 5.114834 -1.7830453 2.233237 2.304079 2.2914796 -1.1665746 2.7795806 5.148569 2.7750509 3.2377079 3.729208 -3.6815903 1.6471679 3.199265 1.5362996 1.7467291 -1.9337995 -3.2794862 3.120843 1.1712906 1.2777388 0.386801 -0.27429214 3.632811 4.8055263 -7.1310263 -2.1793993 -0.5713774 -2.7615945 -5.2808495 0.29531372 -2.2309215 0.43816102 2.2066708 0.8572111 3.2007208 3.8205056 -2.5173008 1.9604586 1.3701621 1.2233691 1.1143147 -1.2412202 -5.243484 -2.2860315 -3.1962688 -6.5515537 1.8932636 -4.4205127 -3.0078986 0.732296 2.7002997 -3.3830593 -4.233328 2.3690104 2.4795356 0.30500448 1.6935643 -0.20173778 5.439701 3.3447044 -2.2186327 0.81739545 -2.2930782 -3.5123105 -0.10123254 -4.166759 1.4117621 -3.0686612 -2.811307 1.69867 -0.14061785 2.6422915 -0.29490012 -0.33764672 -1.162283 -1.7600561 7.1489954 4.834304 -2.9242837 -0.2689202 3.6114523 -2.2634923 -5.0435314 -8.9460125 -2.3199244 -2.5795538 3.1943748 1.8649458 -4.5767174 -7.8006587 2.1407316 6.578345 1.9293401 2.844301 -1.9298661 10.20719 0.25550395 -1.6190586 -8.841859 2.5270677 -1.316379 0.14904514 4.390767	Hederacine B is an alkaloid isolated from Glechoma hederaceae. It has a role as a metabolite. It is an alkaloid, a gamma-lactone and a monocarboxylic acid.
11982641	-2.3878012 4.511631 -3.0768552 -4.486637 -4.3791323 -9.697622 -6.8170586 0.05087185 -2.5649772 5.738896 10.65482 -10.105911 3.2830594 16.636969 7.826435 -1.1893827 8.294665 -0.28052378 -15.900086 5.3441133 -2.8452315 -7.937851 -2.2687438 -9.6633215 -3.112089 -1.0031118 1.7224218 17.387045 -2.3975403 -1.9690928 1.4240263 -2.4863772 4.41663 4.9106746 4.4766784 4.277927 0.9757554 3.5951853 0.42364413 -3.2697651 1.1981302 2.1704285 0.20293656 -9.450657 1.9913468 -7.703032 7.2386694 -6.520865 2.870759 8.2738285 8.852236 -2.8118863 6.1731544 7.1383924 2.3499575 3.8275182 -6.2670145 -3.3821151 -3.9775462 -3.571399 -3.0672157 -3.8884377 -4.1516213 8.955179 -1.9620123 -1.736061 3.9359202 1.4001893 2.3272598 4.31747 4.8690677 2.2965372 -4.8042293 1.5862315 -1.2274605 -3.7623963 -12.070622 12.7712345 9.995647 6.953349 -3.6696832 -4.1943665 -1.0429515 1.966786 3.829502 -3.776992 -1.0245794 -6.9325943 13.259849 -3.248365 -2.1457865 -3.8750668 2.293144 1.054731 0.9642125 3.3085887 3.513279 1.5094064 -3.0052001 -1.9224801 3.8475504 -10.735036 -11.742737 -5.2046604 3.0607982 4.286436 -2.5362067 -6.0617566 3.983263 1.3980938 -4.6644936 -4.066399 -8.05632 -2.0780013 6.797 -6.5876045 1.0737619 0.066893615 5.1869326 9.770202 6.4903207 1.5588884 -1.1822915 -0.4730806 9.476283 -13.554468 9.489703 7.971408 -6.5413036 5.295242 5.795212 1.4017599 -14.6966305 3.3566515 15.202054 4.968121 -1.8787045 0.521304 10.705774 10.546652 -7.967035 -2.9786406 -3.3658698 8.546049 11.330887 -15.89967 -1.7106677 0.0006391108 -11.361836 3.7655323 4.376313 -3.449409 -21.237738 7.078917 0.43160278 1.475085 8.179559 5.2497363 4.5006995 -10.237884 -9.621198 3.765526 -1.1654029 -8.762381 6.3880777 -3.2537117 11.131591 9.714712 -5.3067966 -4.247074 -0.85890555 6.882536 5.2053404 -0.6581388 -0.73552495 -3.982023 8.87608 7.204061 -5.779366 0.34788865 6.3736525 -1.1081994 -11.274693 -4.6725917 7.854533 -2.9406016 -10.243167 3.1457884 2.6158113 3.5072339 3.470044 3.7353692 3.424554 -2.3770633 -5.3941407 0.72578895 7.0709405 -4.05916 1.4265604 1.3019867 3.1837335 -8.077895 4.945749 5.416712 -0.051879976 -1.1335015 -1.0145111 -3.964338 6.795389 2.388775 -2.32053 7.0999575 0.40598518 -5.4031515 4.764543 2.1973248 0.48333907 2.929822 2.83667 -2.3008618 4.1004643 -4.4713693 -6.938674 2.5510285 -10.910729 -0.5283215 4.398657 -0.95866925 -0.8178736 -1.3743421 5.5046477 9.374895 2.4239175 -6.436611 0.3373925 1.0887948 -2.021891 -1.2521483 -2.1607556 -6.6456795 0.07976957 -4.0251293 -3.9585528 -3.7546713 0.9985754 -0.6802839 1.6889079 -1.0662414 -3.4987707 1.4625406 1.3124535 8.705013 3.5992756 2.9151866 -3.190914 -2.0792267 4.9350533 -8.261271 0.38306856 -4.0980024 -2.7464929 -9.193604 -6.304497 1.9519727 -9.052183 3.7662392 1.3866141 2.7841077 2.659747 3.7981436 0.17984857 -5.053832 1.4371054 12.027623 9.537995 -3.7514539 3.940145 7.507564 3.5931149 -2.1048026 -18.30772 -3.101417 -10.504835 7.964736 8.565348 -7.054823 2.3015556 -0.69015574 12.35071 2.3308601 3.9926686 2.4798005 11.163478 -2.3340456 0.05626821 -8.177116 2.6126065 -2.3695943 3.1694782 7.7775955	(2S)-2'-methoxykurarinone is a dimethoxyflavanone that is (2S)-(-)-kurarinone in which the hydroxy group at position 2' is replaced by a methoxy group. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxyflavanone, a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-(-)-kurarinone.
71668319	9.825794 21.40952 7.6386404 -11.7585535 7.406673 -24.954704 -6.19841 18.90813 1.3933821 15.9563875 20.349083 -17.323954 -0.1046477 5.7295628 4.86081 -13.498648 4.978084 3.609415 -35.157326 10.425142 -23.06865 -19.065266 -17.63427 -23.607893 -18.057144 12.560741 4.459211 22.395323 -11.72706 -18.083466 -0.74585027 -5.6302857 1.5799648 18.440752 23.578661 11.595604 1.0473949 26.768732 -1.6735626 9.455071 -13.9500885 -7.2154975 -3.9975617 -9.247588 -22.868286 2.0881195 6.729456 1.4125953 -4.794919 10.283847 26.278713 1.4171295 17.760883 13.873486 20.455643 -10.683558 3.3993108 -3.094196 -8.413608 -13.840807 5.0355167 -18.152802 8.413355 20.566256 1.7543806 -0.41792762 7.0158033 0.2569638 7.769519 -1.1484224 0.91939735 5.423073 -21.58003 10.247711 -3.13979 3.1414635 -18.372736 10.983493 7.491987 6.0073214 -12.138595 -11.272201 -0.6357133 12.125321 3.394622 -2.2309852 13.947198 9.814418 22.635235 -12.786053 -2.2409792 3.8391168 10.941128 1.316204 -7.760678 -0.6054742 15.508915 -1.4643853 9.240574 8.298255 12.54434 11.373858 -13.415228 -1.4404981 -8.837874 0.9484447 2.2316449 -1.5520005 11.129255 26.598665 -21.061277 -0.7484404 -17.430422 -3.8809712 15.178418 0.39164206 -4.5814447 2.4926803 17.87285 18.85369 27.27865 -0.96087414 -26.5373 -0.55386555 14.657464 -33.355217 31.735884 22.581537 -1.6573246 25.020773 20.06095 -5.793841 -18.80601 19.789387 27.975176 -0.4069326 11.20369 1.1826181 33.584137 15.021256 -4.640484 -5.120943 4.772623 19.166634 32.343548 -31.599318 -7.443561 32.43147 -27.369028 2.9497893 15.501851 1.0468 -26.791105 3.214973 -8.545575 6.798229 19.867207 26.203041 31.260746 -10.880271 -19.786655 5.1123548 -23.040834 -15.238835 14.704238 -10.800551 28.056301 18.068232 -20.860126 4.0105257 9.4607725 17.232277 9.49267 -6.0496407 0.06732802 -6.9659386 30.997326 11.993131 -6.52149 -13.309658 2.3922825 0.9930302 -9.283451 -2.5933914 16.109892 3.4061463 -4.4839463 -2.9784493 6.887041 5.53235 14.780484 21.076212 0.05964005 -3.5442195 -7.5465837 5.953386 3.5266573 0.94122684 0.8513291 -0.21793278 -12.843973 -10.863378 13.034515 18.542486 3.8469768 -1.3510263 3.2024915 -3.318964 13.503055 12.68856 -1.229338 3.0474265 3.9785337 -3.4286323 0.0681619 8.470516 -7.7257466 5.1201506 18.431581 -2.864998 -4.804059 -3.318228 -12.469231 9.913925 -28.034014 -8.455836 -7.3199706 -0.9669577 -3.129655 2.6662295 -1.1581472 13.797496 -8.429702 -9.589283 2.45934 2.0959077 25.534657 -5.340267 -4.4781075 -4.6674056 6.264898 -2.2907932 0.81326 -8.693391 13.895971 2.0476708 4.6986136 -7.2553463 -6.013165 5.6470213 17.841976 6.431413 5.1964893 1.389801 -0.9546667 5.6114235 9.593617 -23.332653 -9.910628 -7.85608 0.6608683 -11.534604 -3.8792448 -6.204918 10.378978 -3.6474433 6.396689 -0.7113867 15.068628 -8.090099 -4.029188 3.6028917 14.920324 1.1038667 20.954714 12.771837 -2.7712834 -14.856123 5.8492837 -0.022329599 -1.4403529 -6.5728393 -11.492715 -1.2124172 18.950865 -4.588778 0.6062569 -9.125273 12.083523 0.19496618 21.479227 2.7033067 17.616993 -6.0130696 7.072809 -19.56236 0.8412374 9.340831 7.8644066 10.448195	(6Z)-octadecenoyl-CoA(4-) is an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6E)-octadecenoyl-CoA. It is a conjugate base of a (6Z)-octadecenoyl-CoA.
71728409	-5.9842257 7.779418 1.7048774 -3.9433067 -1.1572998 -22.210066 -11.384388 0.3477733 4.6492543 4.0604935 18.770967 -18.931107 -0.97373223 25.559122 15.762953 -2.0006375 11.414709 -2.53119 -32.240906 16.661121 -6.261944 -13.262571 0.12556335 -12.840861 -5.3666873 0.25639945 -0.8514761 20.05539 -4.507061 -6.6738844 3.3498547 -2.9759398 8.846443 11.593131 9.954242 7.083232 -0.85805255 8.696128 5.2278357 -3.435778 -5.4868045 6.807355 -6.5068917 -14.169477 7.1292405 -8.377885 12.142706 -8.112881 5.079767 17.936306 14.843773 -4.535199 7.7027698 7.3367543 5.9161773 4.10079 -11.278009 -1.7413652 -7.181937 -3.9570453 -5.9142337 -7.3745666 -7.0306625 8.811196 -1.222976 -4.787899 4.5434303 3.7999835 1.5279672 2.8527088 7.313447 -1.2880964 -6.440463 5.6683016 -5.6995997 -8.073075 -22.834866 25.570616 13.08639 16.048235 -3.9757776 -11.787385 -3.0158706 2.0122209 5.5317707 -2.9847836 -3.8573346 -5.2255063 22.21443 -8.791663 -5.0894547 -10.495836 1.9721819 0.8019234 5.8432035 -0.7003151 8.895991 1.1380234 -4.367462 -1.2417676 4.2093453 -14.012614 -16.802456 -4.149488 8.20858 7.0577683 0.9513515 -13.033888 5.753531 2.3325574 -9.3100815 -0.3800835 -6.4624925 -2.569657 18.47797 -7.612692 -1.8426932 1.5979246 8.741169 12.23682 14.484336 -0.15496247 -9.391727 -5.598632 15.536606 -23.216265 17.39097 12.149836 -15.935501 6.887431 3.373497 2.4628074 -18.846285 7.6174994 26.054165 12.471565 0.18395303 -6.522086 12.154169 19.903513 -9.879864 -3.4258173 -3.874046 7.5542364 25.44808 -17.126276 -6.4649386 6.3463864 -12.664273 3.2803717 16.873878 -2.440563 -27.69866 6.752212 -5.8424983 10.928731 16.076462 5.016567 11.225326 -15.584624 -16.3784 2.5266762 -5.1435084 -4.948595 21.861153 -7.8294325 27.52604 14.965511 -9.190293 -6.128307 5.983213 10.744906 12.014878 -4.1179953 3.3889127 -0.60258734 13.135605 8.890521 -9.006015 3.6427708 2.445552 -2.0785806 -18.54621 -7.083471 7.9307866 -6.9865575 -10.272066 3.0367007 0.48236457 2.6848962 7.8696694 -0.42135417 5.033929 3.107786 -7.651345 3.1132872 7.83166 -5.5150285 0.45955652 -1.2750026 4.362446 -9.32285 6.7086473 10.355977 0.61208516 -1.887564 -4.937211 -2.5450182 7.0057783 7.3014216 -4.473639 7.9012365 -1.6611818 -4.007974 5.5070715 5.1233015 -1.9152523 8.589859 2.1463761 -6.641036 5.4109526 -11.91593 -11.426751 2.184234 -11.259692 -6.0068264 8.472886 -3.2996323 4.1518755 -6.9157333 7.6923156 18.784046 3.4041114 -5.967386 -7.315997 0.6025387 1.5541048 0.3038012 -7.5924397 -6.715657 -0.9647186 -9.7559595 -6.5548124 -1.9754777 6.511802 -0.57158613 5.6104035 -4.1338162 -5.4501834 1.7717842 0.82208604 10.756014 7.2648726 2.445286 -3.8048463 1.7820632 2.7756865 -14.787405 0.023736166 -8.822679 -4.3234935 -12.852023 -8.08649 6.6511464 -10.688003 0.25597367 0.04072079 3.5754592 3.0272157 7.3149524 5.903078 -7.984042 2.0925543 16.98113 20.645031 2.3374772 7.434863 6.728684 8.889777 0.078336075 -16.527082 -10.649682 -12.237542 11.423541 15.231801 -9.544661 6.495281 -3.5554116 15.620823 3.4375987 2.0140572 0.347939 19.402546 -5.2067575 7.5626965 -11.4932375 -0.4857751 -5.5617137 7.0021343 11.547902	Tricin 7-O-[sinapoyl]-glucoside is a glycosyloxyflavone that is tricin 7-O-glucoside with the hydroxy group on the glycosyl ring at position 6 replaced with a sinapoyl moiety. It has a role as a metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a dimethoxyflavone, a cinnamate ester, a monosaccharide derivative and a D-glucoside. It derives from a trans-sinapic acid and a tricin 7-O-glucoside.
124079405	3.2988536 5.767456 1.7495198 -6.2320895 -1.2401806 -6.3805447 -3.2637084 3.8753831 -5.6369214 5.0401006 7.001552 -6.0700207 2.5291831 0.740529 0.26845792 -4.0539517 1.50335 4.7470694 -9.413627 1.7117958 -4.636775 -3.5204914 -0.95831126 -10.488609 -3.5483248 7.016863 2.549204 11.033941 -5.5100985 -5.5955725 -1.4841988 -5.716039 -1.4210207 5.8370786 8.75784 5.999514 -2.150842 9.732717 -2.2864757 6.9208255 -0.91796535 -7.7136784 0.17962886 -1.2982106 -8.432419 1.6053039 -1.442749 1.2018816 -2.151439 3.6179423 6.6917315 3.3724227 6.040991 5.37959 3.1346264 -4.932614 0.31356603 -0.5636764 0.83535683 -3.9393356 -0.24727738 -8.583928 -0.9941947 9.629949 4.0966277 -0.6145805 0.8542977 -0.33487007 4.7298226 -6.283125 3.1836464 0.42696244 -5.4443045 2.9087968 -2.4591105 1.2141293 -4.0729012 5.727901 1.6463569 1.9728241 -4.837286 -2.2802994 1.113516 6.9674134 1.3996468 -0.99676245 -0.638066 2.1894162 8.355397 -5.323443 1.7334967 4.4440393 5.6135483 -1.359989 -0.95152366 -0.01874438 0.5840993 0.11822202 2.87658 3.4971478 4.6470156 1.6627774 -4.7512827 -2.1655443 -6.8827324 4.880767 -0.8906888 -0.08489536 4.0218263 7.6957083 -6.163873 2.167564 -9.708979 -2.5895758 0.16127683 0.857844 -3.5406013 3.0914147 5.029145 8.644884 12.208621 1.4928656 -1.7757175 0.12611772 5.132703 -15.30648 7.1683636 10.288126 -2.4030604 5.851449 9.414692 -6.549276 -3.1784282 1.7642441 5.811517 -3.661664 3.1056447 1.5839081 11.8555975 1.1784499 -4.449441 1.2605141 2.3153582 5.5603 8.749521 -13.089075 -3.7723086 7.851701 -6.148009 0.26470223 0.4723881 -1.0503718 -8.01317 1.7904607 -3.1230235 2.4943376 2.5263593 8.620647 12.425864 -1.472642 -9.747482 5.1055164 -2.2962766 -6.432157 6.211131 -0.330529 3.509845 7.7278533 -4.232787 5.970803 1.820488 8.140266 -1.7621086 1.942856 -2.1553316 0.5938281 11.868631 4.317685 -7.382465 -8.924126 2.0560045 1.8618306 -5.888665 0.6411685 6.200878 3.4595993 -4.210948 -0.51723677 4.606511 7.6744123 3.5677605 11.660494 -0.43252888 -1.8951619 -0.28828156 4.040328 4.3766484 4.8317943 5.013028 0.39188117 -4.0199847 0.50250155 3.1183658 2.1052933 2.9484315 -4.974083 0.7906604 -2.0933666 2.3464637 -0.6832726 -3.5141625 0.63795054 4.2319365 -8.930139 2.2395945 -2.9145148 -3.7362034 -4.4795547 6.403267 -2.9400837 -2.3329487 6.1108546 -3.977536 4.9182944 -14.940301 2.0428805 -5.180134 0.97977275 -5.345734 5.4591484 2.395625 1.8793972 -2.5485573 -4.560544 2.7599425 -1.1333023 9.765821 -2.8646674 -5.6966434 -3.2237482 -1.2057303 -1.8457718 1.7653545 -3.1237848 2.3316238 3.2497516 -0.14023034 -1.2224756 -4.1360254 7.206509 7.1072674 0.76794255 -1.780041 2.479543 2.7728946 -3.4668667 7.9787135 -3.7046804 -6.3936105 -3.859084 3.6859906 -5.153182 -1.6224478 -3.5398202 3.8255775 2.16526 4.08266 -4.0958905 6.831703 -3.3327234 -4.9202366 -2.1069627 2.0946932 3.654695 0.4057213 10.172401 -0.26780677 -0.79928505 4.648811 -4.754817 -5.8486147 2.4778192 -3.3762324 -1.0746837 8.178303 4.5944552 0.3775794 -2.2678933 6.8765526 5.2422833 7.061383 2.6695395 5.1268363 -1.4005871 1.9102193 -3.7978246 2.9834857 0.95150197 3.740352 2.7455685	(11R)-11-hydroperoxylinoleate is an octadecanoid anion that is the conjugate base of (11R)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a hydroperoxy polyunsaturated fatty acid anion and an octadecanoid anion. It is a conjugate base of an (11R)-11-hydroperoxylinoleic acid. It is an enantiomer of an (11S)-11-hydroperoxylinoleate.
3652	-2.1184204 4.8678055 -0.9424775 -4.9336567 3.6066258 -4.301654 -6.948458 3.25887 -6.413743 3.784969 6.450274 -8.03164 0.52018964 4.356643 2.69742 -2.6729708 0.91193247 -0.15225857 -10.4646225 4.8485374 -7.7876263 -3.9629598 -1.9860958 -9.179093 -1.621061 4.014952 -0.6702056 7.2056103 -1.4402822 -6.7361836 0.6483357 -2.4490383 0.47683048 6.5633473 3.4799984 5.5422745 -0.66545486 7.703862 0.31855616 0.75627863 -2.815933 -3.09915 -1.439204 -4.4139123 -2.908796 -0.73622435 5.779749 -3.5266733 -0.17761627 6.205289 5.225934 -0.290783 5.117163 4.2617817 0.9966733 -2.3769743 0.7912769 -2.4082196 -4.675646 -2.092471 -2.804955 -1.8692541 2.7854905 5.6349006 -0.033564776 1.5091733 0.71318567 0.08828439 -2.351521 1.7359031 -0.5886066 0.89548856 -3.5286453 1.7654597 -3.953149 0.59749705 -0.8888504 6.0553536 7.1285753 5.503972 -0.30695325 -1.5282574 0.08430065 1.4909034 0.01185517 -0.6515826 3.009228 1.5350703 9.903769 -1.4581343 -2.035235 -2.378815 -0.08499685 0.02133359 0.5532025 2.6538432 -1.6071278 1.1231211 -1.4500006 3.5511694 -0.5014363 -1.8083891 -5.3761396 -1.6306185 -0.5652994 1.6360332 1.6351814 -0.9699598 0.27219865 5.633235 -5.881383 -3.5106955 -7.847616 -4.312594 5.0387692 -3.8431654 1.487763 6.0994225 0.51042324 7.799007 6.013476 -1.1359925 -6.6737237 -0.5313856 7.2438097 -8.426623 9.019375 6.094294 -0.40854508 3.579244 9.080251 -3.0012727 -9.1549425 5.8667817 7.7949643 3.0537364 -1.4375913 -4.062023 7.3752966 2.9114263 -5.2017245 0.3171595 -0.32170624 2.617407 6.324637 -9.73992 -2.3326318 4.281304 -7.939343 2.026352 6.764888 -3.5496972 -9.93975 3.4099498 -1.6399012 -2.4134994 5.78317 1.7558272 4.7957335 -5.4168715 -3.0717776 -1.1515806 -7.8023586 -4.20404 6.4478498 -2.1720347 9.637973 6.522607 -3.4365745 0.7866366 0.5328843 0.79380554 5.690434 -0.41215324 1.7571685 -5.559657 6.89379 2.008838 -10.224732 -4.832697 5.4831953 0.31834474 -4.6188126 -0.029107165 5.9820104 1.1030143 -4.8910694 5.4896913 -1.3134613 1.7437267 8.658843 1.9864335 -3.3903518 -0.03681025 -2.0297947 -2.114302 1.1574805 0.097654074 0.25914112 -0.8003217 2.416436 -7.522674 2.802422 3.4411268 0.64542854 -0.419556 -0.0086340085 0.09931621 3.6312716 2.5868244 -3.5769355 7.4339542 5.5239315 0.5707011 4.203521 2.387935 -4.6471863 2.9090097 -0.24908985 -2.6756394 0.90172815 -7.953693 -6.348208 -0.33330697 -8.885032 0.6612209 4.885441 -3.138771 2.0886014 -2.3684573 0.7652486 6.6488376 -0.19458435 -4.2485867 0.8261045 2.7192888 1.1545815 0.2120939 0.836569 2.5676558 0.37129384 -3.4822624 -0.038386106 -0.048790544 0.7114985 -1.080412 4.891825 -0.7279704 -5.925708 2.8404276 4.3301616 2.1791685 6.314863 0.43306622 -4.154973 -3.299609 4.708766 -4.228125 -0.86430633 -5.345168 1.5506362 -2.0075738 -4.0439577 3.3555894 -1.0732667 2.3497798 0.7501177 -0.02821508 4.327108 3.5944872 1.0953301 -2.9239266 3.2733827 4.8162303 12.906034 -2.7733417 1.4482642 2.8738506 2.3211262 -1.792723 -7.418225 -6.1078105 -3.0527213 4.8218985 6.014166 0.59182674 4.5930424 -2.228126 3.112578 -1.1292789 3.0419486 3.7040453 5.369917 -4.956452 3.3651834 -6.748507 2.145529 4.4361944 1.680397 2.9626896	Hydroxychloroquine is an aminoquinoline that is chloroquine in which one of the N-ethyl groups is hydroxylated at position 2. An antimalarial with properties similar to chloroquine that acts against erythrocytic forms of malarial parasites, it is mainly used as the sulfate salt for the treatment of lupus erythematosus, rheumatoid arthritis, and light-sensitive skin eruptions. It has a role as an antimalarial, an antirheumatic drug, a dermatologic drug and an anticoronaviral agent. It is an aminoquinoline, an organochlorine compound, a primary alcohol, a secondary amino compound and a tertiary amino compound. It derives from a chloroquine. It is a conjugate base of a hydroxychloroquine(2+).
57393816	6.1123295 19.928036 7.103719 -5.1037073 -6.835521 -43.93183 -3.6204004 -4.827694 31.885082 19.023802 8.924241 -18.223948 -26.406452 36.1036 16.650911 -0.027707279 32.387993 -20.433918 -62.430397 30.4421 -16.85288 -48.49404 -34.728924 -6.723199 -34.115696 9.707697 0.7690747 33.55227 4.6826677 -20.187109 10.472524 -0.11032879 3.0994298 25.834518 54.594147 -4.2508373 -11.820786 28.56842 -6.3843284 -1.6638625 -35.755455 13.809444 18.02208 -1.7095783 -6.9518085 -3.4396908 -0.3519992 11.708957 -6.6166935 49.994606 22.83374 -18.40488 25.213156 -0.5197369 33.892548 17.070032 -10.031688 34.406532 -9.812831 -2.0505607 19.198994 -27.223867 -5.372337 33.555634 -17.769846 -8.8241415 10.170452 13.3598385 1.8427835 -24.200195 -9.469335 8.868164 -30.070547 8.422711 10.770595 -19.113806 -35.59375 42.897366 3.633179 13.205247 -25.192318 -17.51697 -9.715958 17.195147 13.476464 -12.057726 21.446962 -4.344598 30.877909 -13.300814 4.0878944 -5.0261803 -8.171857 7.2285395 -6.28742 -1.9000584 15.521081 10.744344 -6.7341695 -13.852749 21.443756 -18.35938 -34.224987 1.4935797 30.28875 19.754707 -10.507747 -13.98575 -2.629158 21.751606 -25.814539 21.69794 14.848463 -5.284683 44.67024 -27.307655 -9.456564 7.46128 31.702888 25.805521 24.168764 13.416113 -28.98595 -12.211162 25.609869 -59.75626 44.058334 19.685438 -33.020363 26.023073 -2.8987384 7.7856245 -39.060566 34.055447 57.938004 18.81401 17.516403 -4.6685634 41.809433 39.872356 -25.156038 1.6421465 9.942044 11.88371 44.419037 -22.506687 -27.189259 39.00803 -30.873074 4.214413 10.696419 7.0923805 -25.7786 10.845041 6.2945814 12.970648 43.986404 27.070505 50.596416 -16.542667 -43.386127 5.776717 -23.01922 -4.499805 -6.983043 -2.2496202 71.707695 19.306623 -29.835432 -7.228083 23.077988 33.461353 13.638758 -3.9120724 -10.477495 -0.2446837 19.966448 31.296425 -10.1059265 1.5242964 -31.994526 10.180526 -33.558964 -0.97573614 10.448808 -8.473447 0.5035919 -15.676119 7.4792247 -2.3117533 24.230968 18.394 11.336802 5.3367424 9.79782 15.65151 14.083523 -0.5927934 7.328383 8.622395 6.6963124 3.8391614 19.81274 41.336395 17.5662 5.0953274 3.1728575 0.59195364 2.6882708 25.519379 6.4563403 -9.457978 -29.171213 -19.447247 -7.5265837 19.92905 0.5810663 -3.356982 9.581077 -8.747941 4.166205 -12.366705 -7.3607173 17.655817 -6.0521317 -35.107 -24.850946 10.058628 15.636082 16.120205 0.8147322 5.1173615 13.801775 -1.1640652 -2.9649615 7.058205 28.574343 -0.1814973 -32.548176 -28.389751 -15.731551 -4.4634767 -11.458197 1.4564985 10.9804325 2.508931 1.4515201 -5.141512 -10.086803 -15.612398 7.5888247 8.618954 -18.299019 13.956968 15.825371 31.7927 5.897747 -38.20495 -9.127899 9.803626 -30.799612 -7.0832663 -2.7381988 -2.0321212 -0.64712375 -16.720901 18.050697 7.294492 26.069818 -6.3245916 3.4285493 -1.4077064 -4.337961 16.424915 41.350395 27.630592 -6.098638 -11.379215 8.595942 5.2212143 -12.332094 -14.24461 2.3146155 2.5769908 17.03908 -27.137962 -30.286148 -12.0813055 37.573795 13.271147 13.880502 -14.950271 56.509518 3.34631 1.0995038 -47.940197 -3.4063933 -16.343153 19.077496 16.744024	Sieboldianoside A is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hederagenin.
264070	-0.4229643 2.7671978 -3.9947894 -1.7888391 -2.8488321 -2.6816669 -3.6042988 2.5277603 0.18968207 2.218102 3.4095943 -4.271741 -0.6082237 7.372114 2.4161024 -2.7325838 5.987782 2.3584585 -7.6827254 0.23670149 -1.8496749 -5.4616194 -1.5329111 -1.5814329 -0.8476348 -1.0388852 -2.07686 8.084301 -0.9387075 -4.8780575 -0.9092405 -0.15288535 1.7054293 2.944688 3.1008012 2.9884965 -0.12986605 0.6014231 -1.4756745 -2.3076212 -0.3937151 0.7742371 4.4052405 -6.7424154 -1.0803226 -3.3974745 4.108486 -2.502394 0.15116972 2.1408327 5.137175 -2.1047258 3.6795652 4.671051 -2.6291928 3.4201279 -3.2729487 -2.37177 -1.5061451 -0.33248818 0.9915585 -0.08503351 -3.7461739 2.622583 -1.9734533 0.2694706 2.5569534 3.6252222 -1.3088446 3.7093675 -0.6842085 0.907884 -2.450401 -0.8062489 0.92462707 -3.4355474 -2.4882617 7.82847 7.085765 6.683756 0.17982838 -2.018634 0.8670274 3.4038024 -0.8845742 -1.4697602 1.5233897 -4.6255836 7.688813 -3.6904643 1.060062 -4.3849754 -1.696525 -0.83152133 -0.95710385 3.268197 0.7818816 1.238363 -3.1448364 -0.515585 -2.0241868 -6.5959687 -5.883647 -2.118032 6.142242 2.9544082 -0.9477653 -4.2101874 0.084471636 2.4204612 -4.324926 -1.3820333 -1.9060633 -2.1817217 5.796381 -2.1152277 0.74992734 -1.770061 3.7611606 6.7394066 2.703958 -0.6730333 -3.6693132 -0.8969923 7.3825474 -6.922685 6.121439 2.1888266 -0.9396647 4.02398 3.4728901 -1.2388383 -6.3151226 1.1583883 8.926193 4.5001874 0.43596068 -1.1521378 2.0543187 7.757885 -3.482528 -0.47298312 -2.8215282 3.5018978 4.633426 -4.389894 -4.6997204 1.4739223 -5.2862964 -1.4242687 3.7672179 -4.687315 -10.467982 2.680704 1.0305243 -2.6684623 3.2802415 0.5636237 -0.72024393 -5.4658413 0.08486292 1.8162116 -3.5114405 -2.2603698 0.00932616 -0.59556836 7.6125593 3.31886 -3.245314 -4.445888 0.5085232 2.2830348 3.0676813 -2.075578 -0.5343827 -4.126687 1.3195611 0.9808955 -2.538867 3.21899 2.6409857 0.22224765 -5.6422067 -2.8986745 1.8302662 0.27823836 -7.5507817 5.9707522 -0.43798277 -0.38870317 3.5227823 1.0189102 1.0237546 -2.2751203 -2.7228518 -2.9514272 5.1866503 -1.5891443 -0.29700926 1.0499911 0.97705096 -6.2317123 2.3046415 4.7178645 1.049034 2.7078447 1.1150367 -4.09657 3.3838737 0.88293076 -1.1114979 7.395097 0.81849676 -0.42007136 4.5064516 -0.23260108 -0.37932193 1.2571628 -0.7146933 -0.34278864 3.018315 -7.2172203 -3.0047925 -1.2268653 -3.8625927 -1.7427944 5.420635 -2.7256713 3.0782802 -2.9883466 2.7914476 5.7863154 4.9100065 -2.4259577 -0.25959522 -0.4195848 -0.6005131 0.043836135 0.27165866 -4.6701894 -1.5595617 -5.587065 -7.0865064 1.9118034 -1.7989737 -3.5935502 3.9630373 0.56595016 -3.6253304 -1.7058192 2.5732195 3.742657 2.4458842 -1.3741014 -1.5760827 1.6389318 4.6371655 -3.394262 1.8694483 -4.6912394 -2.0159924 -3.191772 -4.970289 2.7622883 -4.7144136 -1.6843474 0.9204462 1.2322617 1.1598262 1.144033 2.473751 -3.0227504 0.18450862 10.11934 7.6363273 -1.3220919 2.1520422 4.5987225 -1.408324 -3.4557586 -10.46561 -5.3398433 -4.2521253 5.4421563 3.1118836 -4.096427 -2.820558 -0.38281882 7.9189553 2.5712962 1.594079 0.9350248 8.217285 -1.0355971 -0.07731815 -7.129746 4.4680305 0.18575582 1.4116347 5.741015	3-bromo-beta-lapachone is a benzochromenone that is beta-lapachone in which one of the hydrogens attached to the carbon adjacent to that bearing the gem-dimethyls is replaced by a bromine. It is a benzochromenone, an organobromine compound and a member of orthoquinones.
39676	-2.1269667 3.1436837 -3.2979612 -1.3337696 -2.5071583 -1.9212368 -6.6368747 1.6359189 0.33400065 0.45084363 5.705471 -4.8350334 0.7208604 7.095273 0.76734185 -0.25167978 5.8446035 0.24600112 -9.722559 3.011737 -3.8814352 -3.6026857 -1.0832314 -2.601414 -1.6144964 -1.6291296 -1.6604606 6.2292595 -1.2984599 -4.901925 -2.0650434 -2.6470737 3.8343785 6.0247917 1.4970893 4.168728 2.389096 1.5186174 0.28522423 -1.8543591 -1.98009 -1.2082257 3.8665748 -4.9961996 -1.9729896 -3.0792387 4.592965 -5.3554225 -0.18274549 0.68928164 4.9930563 -0.20672189 5.187114 3.2530022 -1.0643874 4.6595826 -5.1226163 -1.723053 -3.0347812 -0.70950985 1.1566826 0.7464264 -1.8527563 5.0857162 -0.75616217 0.2936028 2.9542294 3.1829977 0.32137626 2.1185377 1.756884 2.19496 -0.05378682 -0.5807539 -0.8907819 -1.715199 -0.7874624 6.050502 7.5026293 7.1674805 1.5052208 -2.9188633 1.4358718 2.708813 -0.4292114 -1.6148043 -0.49820656 0.09523293 8.179956 -3.0447247 -1.6202914 -3.108518 0.39033467 1.4216464 -1.0747964 2.8968983 -0.7399812 1.0705336 -5.33214 1.0717165 0.3757762 -3.9097638 -5.6565137 -0.123933405 1.6313107 2.2934856 0.47487548 -3.130742 -0.4862854 3.9928737 -2.3480723 -3.2238681 -1.8954529 -3.327237 2.1145835 -1.3450507 -0.25272498 -0.8465133 1.5329685 4.490143 1.4389791 -4.1660643 -3.3562992 -2.163145 4.504814 -4.2032647 4.8668175 1.8731598 0.009358451 2.2895627 2.3797576 -3.47158 -7.7571692 2.8937588 8.23039 2.7656555 1.211905 0.15582483 3.3693166 4.829196 -0.49244308 -0.91506994 0.5506185 1.4830573 5.636903 -6.049196 -5.18911 4.1294823 -4.695133 -2.217391 3.063613 -3.1810389 -7.762695 1.3803678 1.6309075 -1.0479872 3.195999 1.1577723 -0.61081266 -3.6250079 0.55871576 0.46634954 -5.6871605 -1.8526592 1.0477405 -3.6743474 9.860944 3.79096 -4.0375977 -2.6550083 -2.049357 -0.18423855 5.01933 -3.3633287 2.5959089 -4.2213907 2.5553234 -1.4869907 -1.6127781 3.4644907 2.7095628 1.4185318 -3.9297688 -2.5190258 4.7103686 -0.119929075 -8.845039 4.7384195 -0.21467505 0.08449787 8.6968775 0.8596919 0.25799567 -1.7564687 -1.2799069 -0.43018636 4.4084277 -3.4739628 -0.1588791 -0.8205704 2.2100618 -5.6093416 2.449404 2.254423 -0.82490134 1.1359743 0.747246 -5.129192 3.6162307 0.5041809 -1.77099 6.2693906 2.6630435 0.13372196 5.4721656 -0.7368953 -1.537014 0.45744717 -2.4580393 0.8118749 4.4896207 -7.614093 -4.528108 -1.7749375 -5.0405135 -0.67176104 3.469271 -6.689152 1.6484953 -2.856089 2.861348 6.358318 5.380108 -2.2283869 -1.1867582 0.27152565 1.0924803 0.9337652 -0.9507551 -0.9964232 -0.20989887 -5.9489045 -3.6976674 2.3105571 -3.412643 -1.8666399 5.1568084 1.4882174 -5.760418 -1.1600171 3.4327204 5.120225 3.3683267 -1.6578711 -3.8249278 -0.23151463 4.1204176 -1.0817591 0.5190848 -5.234059 -0.35106963 -0.24454468 -5.0015144 2.8932354 -7.1224627 -2.143074 -0.23444474 0.14304961 1.2768979 2.3039274 2.0813248 -4.3856883 -0.22383715 7.8131037 7.1924205 -4.5573416 2.7185805 7.4652567 -2.2822492 -3.2701042 -10.14845 -4.588232 -4.809183 5.1559215 1.8761646 -0.26513717 -1.8534132 -0.90463895 3.7242453 0.91589296 1.2190993 2.253425 6.0975595 -2.710898 3.1526587 -1.6958368 2.1883345 2.2179003 -0.58259743 2.6904607	3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione is a member of the class of oxazolidinones that is 5-ethenyl-5-methyl-2,4-oxazolidinedione in which the imide hydrogen is replaced by a 3,5-dichlorophenyl group. It is a dicarboximide, a dichlorobenzene, an oxazolidinone and an olefinic compound.
102571767	5.1918683 9.690777 1.706776 -6.1541095 -3.4998343 -6.2752237 -7.2408934 1.4234164 -10.919096 8.048893 13.259126 -5.842016 4.9312935 3.273035 2.3193545 -4.6600323 5.730238 5.4876895 -12.810601 3.8803952 -2.4156892 -3.1545455 -0.49083322 -8.357644 -6.63554 5.437283 4.6370497 11.878286 -4.755462 -6.7949514 -1.0187105 -6.2151623 -4.597402 4.6353545 14.441457 7.3367753 0.8060707 7.0259776 -0.26851544 5.8402066 2.0651705 -8.038899 -1.096788 -0.2603147 -7.7160263 4.1021476 -0.24032488 1.1770939 -3.5999875 2.586454 8.844239 6.0054374 6.8283215 6.0696607 1.7561163 -4.4058113 -2.0784805 1.1572924 0.66822684 -4.752125 1.1737654 -8.337075 -1.5560602 9.921056 2.7302625 0.65233994 3.4668522 -0.31476307 5.110259 -10.761561 6.1718025 -1.0129093 -5.2316504 -0.14974105 -1.9441807 3.447533 -4.5824485 7.582078 3.9174821 3.0370026 -3.408795 0.7740455 2.6410778 10.354297 2.055516 -1.4468431 -3.1922913 -0.98593897 9.299552 -6.964854 2.8009832 2.7819064 7.5533304 -2.7443595 -2.9478693 1.3351282 -1.3335643 1.2212709 -0.31152028 2.9485362 4.8751364 -0.39684743 -5.8629794 -2.1752737 -6.7838387 5.6514597 -2.1534526 1.3775053 4.437455 5.999309 -5.2402134 -0.48590645 -11.728051 -5.5795536 -0.92670166 2.0304894 -8.082633 7.4185843 6.147435 8.99623 13.569417 -1.0249903 4.4195213 1.8596598 9.196846 -17.634783 9.327359 12.965637 -5.5391135 9.2401 9.60525 -6.646287 -4.5348945 1.7211608 7.888184 -5.4420185 3.2432506 -0.7241258 11.711197 3.8379133 -1.6168015 0.2727313 3.602277 5.720441 8.294873 -14.355597 -3.0267797 8.309014 -6.5628157 -2.0313258 -2.2642572 -2.6576238 -10.915846 2.5360644 -0.62236047 -0.45843387 -1.1408902 8.431915 12.907866 -2.77996 -10.559548 7.7951207 0.46671665 -5.1900883 9.413187 0.34931654 1.7373489 9.720097 -2.7211435 5.177495 -1.5517026 8.477341 -0.95273995 3.6299798 -1.1330565 3.0966444 11.2537 3.1464942 -4.4702506 -4.8040075 1.9757167 3.0513515 -6.4277444 -0.5954316 6.4880233 1.9213529 -5.331403 -1.7765865 3.8731108 7.029831 2.826045 10.993569 1.5356729 -2.8338513 3.3671422 6.6620045 7.3528767 3.0496776 5.8796005 2.1066942 1.6096965 2.4299126 1.7218359 -0.73235065 3.600258 -4.5185328 1.2080672 -6.287726 4.706844 -3.1032498 -2.3816574 3.1341424 7.7177644 -8.15963 4.818175 -4.1405153 1.5919325 -7.9808598 5.034458 -3.6661892 -2.8093178 8.916188 -5.264156 3.7730477 -14.867122 4.54398 -7.8072147 -1.2939395 -4.5314827 5.3838234 4.8867292 1.8860075 0.5811258 -5.0722656 4.514423 -1.6820438 7.9991612 -4.6827 -7.436112 -8.233395 -3.049632 -1.658573 1.6258578 -4.446662 0.64092493 5.5106297 -3.8735106 0.98486537 -4.4452696 11.111492 9.043995 2.7766023 -0.62127644 2.7650735 3.7912772 -6.134648 10.403563 -0.8795563 -9.150847 -5.9869537 6.0423737 -5.073435 -4.302719 -4.3788705 1.4796755 3.8573732 8.647781 -3.0760605 8.721571 -2.4781225 -4.8232155 -1.7677549 0.39593703 2.5876956 -1.1910964 11.943747 0.86407703 3.3195372 6.7985415 -4.955347 -7.793637 7.5123186 -4.0424933 3.1696932 7.6871867 7.479685 0.8371431 -3.8305435 7.2865477 7.4484797 5.6288667 2.4959457 4.5289164 -2.0372856 2.5721896 -0.40354875 0.7788039 2.40086 2.0153685 1.1009808	15(R)-HEPE(1-) is an icosanoid anion that is the conjugate base of 15(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a mouse metabolite, an anti-inflammatory agent and a human xenobiotic metabolite. It is a long-chain fatty acid anion and a HEPE(1-). It is a conjugate base of a 15(R)-HEPE. It is an enantiomer of a 15(S)-HEPE(1-).
44629726	7.025034 6.7538304 -0.10308128 -2.420017 -5.8145814 -5.585756 -4.0653934 -2.4732268 3.0621636 5.6000624 5.911377 -4.08982 -2.2571728 8.64668 -0.4806676 -0.016239017 13.834585 -1.3277984 -7.6602373 4.5228724 -3.4405403 -9.8210535 -7.8379765 0.2701779 -6.9681797 0.3730374 0.12740666 10.732809 1.1992939 -2.7552633 1.4144446 -0.00080379844 -0.58268857 6.551809 9.782787 -2.3098583 -0.6957412 4.521913 -2.5741963 0.4342354 -6.4337015 2.5579445 11.687171 -2.9563444 -1.363637 -3.7641773 0.31256428 -1.4839915 -3.742708 1.5196593 8.562591 -3.2722409 3.920414 2.5158894 2.3091648 10.159407 -0.89874244 6.2209888 -1.6033431 -0.21307977 7.695896 -5.856599 -4.717899 11.604169 -2.659845 -2.2235696 4.8584204 4.386948 3.1042461 -2.5499325 -3.8507373 1.8741397 -6.4093847 -2.664097 3.0641613 -4.3470516 -1.7373791 9.34664 4.4825244 5.395674 -3.4291897 -3.5680962 -0.75449765 7.9460273 2.6702068 -6.226092 3.5644827 -2.7205806 9.054412 -2.8699598 3.4611173 -0.73118347 -6.0882154 2.2356951 -5.801851 3.6702402 1.8097022 1.9385706 -4.997789 -2.2868476 4.9583845 -9.17868 -8.7221155 0.50119793 6.843684 5.3384604 -4.997162 -6.862884 -3.9649951 7.490599 -6.0813556 3.8953018 6.104446 0.3063077 8.507564 -5.538053 -1.2063111 -3.9632952 8.138282 5.4674706 2.199798 0.72683066 -5.066191 -3.521698 8.243876 -9.586273 8.400368 2.2811503 -2.5572622 6.946523 0.31591594 0.9820379 -10.221615 3.3107247 12.7228985 4.182535 5.5761814 2.95084 8.47648 6.642809 -2.5479612 -2.5566654 1.4601765 4.70796 2.7982616 -4.2069154 -5.8988457 6.0185256 -4.284859 -2.0754294 -3.6680083 0.81820744 -6.6141953 2.8316438 5.0737762 -1.3886459 5.780222 3.7633758 4.0849404 -4.0382056 -5.8436923 1.6926197 -4.0199127 -2.9812613 -9.060169 -2.4884002 12.24485 2.3449674 -6.1603556 -5.219853 -2.225969 4.363269 2.6972404 -1.3371186 -2.5147023 -3.6519747 -0.3033972 5.2159796 0.50147235 5.055464 -2.9183269 4.1631145 -6.8226476 -0.5732435 3.7634366 -1.6638243 -5.6116495 1.5418684 5.0423193 1.5522058 8.25256 4.5267134 3.780279 -4.1281004 0.73879886 1.3134283 8.641344 -0.8444166 1.6945446 3.6269882 1.6976259 0.39462158 3.455338 9.625065 3.0767128 2.0457752 5.7199407 -0.9060272 3.3716128 6.3506556 1.2345469 -0.13562952 -4.4492035 -7.071257 3.9248333 2.1066592 -1.2173784 -4.4268537 0.78114235 3.3551226 5.0095205 -6.136674 -3.4230778 0.8098446 -1.2258419 -8.585997 -2.0755777 -0.6667503 0.20422664 4.7367973 -0.26060718 1.1612263 4.468374 -1.9387925 1.4639535 4.4377604 3.2552996 0.109243274 -1.9521376 -7.6853075 -2.9992313 -2.5058253 -7.693682 1.6457834 -4.291902 -4.620749 0.1981782 4.938784 -3.6101358 -6.201009 3.7173152 2.0784235 -4.173462 3.1465356 1.2962279 9.34263 6.3040314 -5.0596385 1.5173237 -0.2501423 -7.220701 -0.6287 -2.653058 -0.5060453 -5.602829 -5.238629 2.0480425 -1.0651388 4.965684 -2.3256018 -0.17576844 0.14151002 -1.4636481 9.132753 6.0055714 -0.45146823 -0.74225116 2.2643602 -4.235837 -4.5236163 -11.132241 -4.858294 -3.0013537 0.9367769 -0.9375174 -6.4428115 -10.805971 -1.6908382 7.7072573 1.7044332 5.1768923 -3.1538067 13.879142 4.2532043 -2.9060903 -12.774026 3.0486047 -4.973797 3.1084101 7.991404	Gibberellin A4(1-) is a gibberellin carboxylic acid anion that is the conjugate base of gibberellin A4, obtained by deprotonation of the carboxy group. It is a conjugate base of a gibberellin A4.
124079407	-1.2185549 3.36316 -1.6588941 -6.2845592 -1.962528 -9.397566 -6.4572263 2.11641 -3.7606459 3.7564192 11.397384 -9.293767 5.173638 10.276424 7.2382216 -2.4686453 5.12444 -0.39669168 -13.095017 3.2610466 -2.194734 -6.496936 0.8239437 -10.07451 -1.109654 -2.5494328 2.9616356 12.874549 -3.8109891 -3.1906838 -0.7727842 -2.2139897 3.921227 2.779585 3.3301108 5.9724874 2.9470809 2.6408963 1.8164294 -0.6836193 0.5807812 0.7442771 -0.6863297 -8.83405 1.0548799 -1.7578477 7.079251 -4.773657 0.8299338 5.33429 8.035152 -0.9127195 3.3493018 6.175976 -0.19588724 0.8440567 -7.2393427 -4.361423 -2.817022 -2.427257 -1.6053866 -1.7747664 -2.1959455 3.8026726 -2.1260436 1.0261426 2.3804815 0.27775785 0.97684085 2.5032284 5.2619534 0.29271084 -5.0498824 0.88029915 -4.011125 -3.8332362 -9.599122 9.0673895 9.660843 6.53485 -0.53771186 -4.9665093 -1.7076018 0.5246937 1.7701695 -2.3777885 -3.2135108 -3.801817 9.054195 -2.3518848 -2.3877604 -4.76274 3.2865627 0.33685 1.3063699 1.4959854 3.7086093 -0.47679824 -5.894657 -0.54634666 2.6529322 -7.744009 -8.455901 -3.9152596 1.5863311 3.0860088 -0.3721571 -5.0963945 3.8634124 -0.6707577 -3.2735445 -2.2184737 -7.0493093 -3.3042324 5.934435 -4.9064226 1.5181625 2.3885195 2.755195 8.91498 5.7112274 -1.2237629 0.22410573 -1.5764408 7.798913 -10.322954 6.200971 7.3175035 -3.9708807 2.9958396 4.2407136 -0.16275527 -12.002892 1.8517164 10.055696 5.037485 -2.2177863 -3.9223976 9.045755 8.885363 -4.1089306 -0.7280704 -3.6237125 5.1741495 9.943852 -14.432431 -2.5978534 1.1858592 -7.373885 1.5196029 5.0987897 -3.060981 -16.082365 4.363577 -0.72847176 1.2600942 5.1550555 2.9675112 3.7419915 -8.652167 -6.6975803 1.5225455 0.20505273 -5.065182 9.040971 -3.0531685 8.734245 8.06292 -4.8472395 -3.845628 0.72799253 5.935641 5.8605614 0.34861422 0.07111544 -2.0707605 7.6907415 3.368665 -5.1966014 0.4916701 6.1557603 -2.89521 -10.4509535 -4.2782826 4.1310077 -2.225315 -8.806618 2.4471083 -1.3243519 1.7178075 5.2207565 2.2231793 2.853581 -0.46667543 -3.9994512 0.78297925 7.7454634 -3.7028925 0.7405556 0.4197914 1.9640908 -7.1094427 2.9075487 3.7158723 -1.5159534 -1.5546652 1.145895 -4.2108617 6.949609 1.6882496 -3.6383564 7.010358 2.6214032 -3.053263 5.838735 0.23286209 0.4996991 2.183159 1.3725508 -2.183757 2.7804472 -2.942329 -9.007626 1.0960501 -8.319919 2.2749617 5.637684 -1.6740938 1.2627542 -3.1203318 4.3742075 9.7351055 1.055436 -4.398574 -1.9254718 -0.8909311 -3.6893282 -1.7653284 -1.6261946 -4.124793 0.36345217 -2.4626834 -2.55638 -1.7579057 1.0013556 0.15415618 1.5435861 1.186305 -3.4150462 3.8656402 0.7857222 6.2150984 2.950146 0.72789496 -4.1145034 -3.4850404 3.8045328 -5.3943725 0.8216203 -6.420318 -0.64130414 -8.5569935 -6.341855 2.661153 -7.4945846 3.6230009 1.129825 3.6156213 1.5012199 3.1949306 1.7372843 -3.8754766 2.4539168 11.250755 5.865498 -1.8755593 3.9815946 7.6082263 3.4015005 -0.44607213 -12.232668 -1.2612247 -7.267886 5.785584 5.2476745 -4.283806 5.0187087 0.26428726 7.2148128 2.6970372 3.3345246 2.6550198 5.978508 -1.5661077 1.5781235 -5.2323737 2.3963904 0.05861947 3.5112925 4.693613	Xanthogalenol(1-) is a phenolate anion that is the conjugate base of xanthogalenol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthogalenol.
91855466	-4.211001 5.8052115 -0.86922073 0.12807462 -0.42682427 -18.903585 1.3970696 1.2883426 9.804527 4.2732797 1.987109 -5.994887 -6.3311734 5.645659 6.1757526 -3.0239635 4.01674 -6.735104 -20.982826 10.383768 -6.5480285 -14.798001 -7.599347 -5.879878 -5.6854796 0.098126814 2.8436246 6.8581476 -1.9041725 -5.262697 1.0070441 -2.133265 3.4484158 9.974623 10.967283 3.8804734 -4.0346146 8.814056 1.198285 0.013945462 -8.144222 5.496743 0.36714855 0.44454613 -3.9368887 -1.0277386 2.3108308 2.487573 -2.9409246 17.731432 7.2958474 -0.50575906 9.998695 4.8798423 10.915706 2.6023524 -6.435332 7.699826 -2.6053748 -2.9586608 5.4800196 -7.3318663 -0.051846303 5.000244 -8.604538 1.7712709 6.00184 4.850147 0.17738014 -3.4299457 3.7426636 1.4219711 -8.574739 1.9814663 -0.9951757 -7.289201 -15.949956 11.298356 4.2148204 6.089613 -6.0339513 -7.480209 -4.1165023 3.1368 4.517618 -3.9239807 2.3639457 2.9184926 8.8012905 -2.6470726 -0.99354017 -0.5179675 -1.8663157 5.4127526 -2.0378861 -2.4346693 10.438655 -0.7231564 -2.0348585 -1.9611554 5.2494698 -1.9937894 -13.929871 -0.231962 7.8054914 1.8822142 -3.258887 -0.44646102 1.3548164 2.8859935 -9.417965 3.9854572 1.6801323 -2.2301755 11.401086 -6.2420073 -1.7903639 5.128524 6.959749 10.355279 8.536834 1.7258278 -10.1368475 -7.233181 7.7101645 -13.885258 15.866415 6.5163574 -9.886691 7.535553 2.015162 4.306828 -11.5023985 13.592059 17.53508 4.126178 5.5664735 -3.9548318 14.431464 12.539728 -6.6141424 -1.0800642 0.5793294 3.2742856 20.12027 -8.280919 -7.4313283 12.728839 -9.066441 0.56536585 8.388416 -0.41564023 -7.888485 2.4703534 0.87178123 4.169134 16.541517 6.002152 14.26831 -3.653842 -14.69612 0.8089377 -8.210422 1.0779248 5.0329895 -3.8708992 23.404018 6.509407 -11.710845 -2.5826437 8.14425 9.868366 9.450635 -1.3140122 -2.8214552 1.2660676 13.742728 12.892626 -2.464023 -0.61633766 -6.736447 2.5375388 -11.027776 -0.13437597 2.1956074 -0.76430285 0.51463735 -4.3626785 4.0602417 -0.3069074 6.429824 5.7441535 5.312003 6.5121427 -0.64371026 2.982071 5.3914585 0.73989785 1.1037172 0.8526665 -3.7198188 -6.46465 5.677408 12.593598 3.473832 1.152649 0.27665812 -0.5856781 1.9430434 7.720245 0.2313198 -1.132769 -5.2878785 -3.3398147 -1.0087099 6.1622777 -2.5327356 -2.1594813 3.9618206 -5.113555 -3.1675777 -0.33220735 -5.627722 9.086361 -4.3237257 -8.552332 -6.7958426 5.2724924 3.5386162 3.797849 1.8973156 6.1889663 2.069593 1.2602397 -2.2658165 0.6356831 8.187075 -0.4276377 -12.5463915 -6.0246706 -2.564021 -2.378522 -2.6035187 -0.5390732 5.4519353 -0.24744113 3.9316866 -6.307095 -3.8037324 -3.1715035 3.9806137 5.0312943 -4.4509163 5.872532 1.2669941 5.4983807 2.0061085 -12.341657 -3.0778472 2.393618 -3.8228397 -6.7760324 1.5008091 -1.5138527 -0.91136134 -4.5117097 6.1679077 5.3493824 6.634956 0.18158197 2.1738334 -0.95374316 1.2544274 6.5832257 12.993025 9.030048 -1.1919899 -4.49753 6.996619 4.112867 -4.64613 -2.2936563 2.074512 4.6786046 11.401164 -10.277337 -1.9976577 -2.9579387 11.915251 3.8137329 7.368165 -8.889047 15.810436 -2.6693854 2.024956 -14.173957 -0.85389113 -4.5084105 9.227341 5.0433	Delta(4)-beta-D-GlcpA-(1->4)-D-GlcpNAc6S is an oligosaccharide sufate consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate, an alpha,beta-unsaturated monocarboxylic acid, an amino disaccharide and an enol.
5282280	2.4081125 8.930656 3.892427 -8.054843 -2.1190853 -7.2493315 -6.5841346 1.5583212 -9.178617 7.142504 13.370158 -7.1311936 3.438447 0.39901423 0.87268215 -3.2073958 5.031045 6.5361204 -13.543214 2.763282 -1.8106985 -1.6064782 1.0071073 -10.515762 -4.615406 5.014645 1.6506512 11.97799 -5.1836333 -6.794779 1.2106625 -7.120644 -4.990973 4.5134897 14.614961 8.052598 -1.9079807 11.6759815 -0.03701026 5.862672 0.94385195 -10.544629 -2.4453876 -3.486651 -9.824661 2.561474 -0.695154 4.175971 -3.4075842 7.489974 9.284861 6.051131 8.098665 5.58498 3.5382228 -6.8517704 -0.5075436 1.3306656 -0.60632753 -5.1035485 -0.30984533 -10.974134 0.46126187 14.018318 2.9553614 1.8021072 2.8307526 -0.50839454 5.5682187 -8.592119 2.9321034 -0.5049864 -4.999634 2.7909746 -2.4394495 2.9652295 -3.8423338 10.170466 4.470547 2.9160461 -5.8253345 0.39282376 1.9599845 10.936571 3.422143 -0.40788406 0.98108923 1.67907 13.678297 -9.096248 2.9305723 2.874945 7.8769336 -2.6263747 -1.598935 -0.8140824 0.34779528 1.6144339 2.7919993 4.2290716 5.6492796 2.0403323 -6.746327 -2.1123004 -9.024801 5.455321 -0.45805413 2.042743 4.9241076 8.337042 -5.487129 1.2760139 -11.288697 -5.50437 0.249909 1.8440503 -8.990441 8.1225195 7.479393 9.692879 14.931213 1.6015193 1.2829072 0.2221158 9.173915 -20.17563 10.703325 15.70249 -4.4360113 11.446575 10.962751 -7.106497 -5.8085513 4.815 10.754219 -3.9882169 3.4095278 0.9418724 14.882904 5.178116 -5.6910896 0.25051177 3.2638056 4.9946837 11.822001 -17.619637 -4.5560517 12.396057 -9.650118 0.18445921 0.33697182 -0.9772327 -11.492535 2.6751993 -2.9413867 2.5930092 2.6351485 10.548745 17.528051 -4.0598207 -12.616345 4.736813 -2.6479135 -6.4577465 9.817608 0.99712276 5.751617 10.336424 -5.0407147 8.057277 2.39394 8.553366 -0.58900523 3.1990232 -1.637788 2.1140616 14.771736 5.248559 -9.652817 -7.81298 -0.22256564 2.0067737 -5.670361 1.2820786 7.8942575 2.6517124 -2.8085713 -0.7861696 5.65178 7.470972 2.659146 13.612285 0.6671537 -1.2300075 2.441132 5.2905636 7.19773 5.479911 6.064591 3.1983232 -1.2314478 1.5286905 3.8550282 1.8023405 4.9015837 -5.7149763 0.3675911 -4.298116 2.2660968 -0.4777529 -4.799985 2.2653015 6.6653438 -10.20246 2.198912 -2.6574063 -0.31125444 -6.35498 9.048168 -5.1544785 -4.5204062 10.589246 -6.5339017 6.340437 -18.643705 5.115196 -8.8640995 -0.23003057 -5.6452208 5.859236 6.2897277 2.5892994 -2.284821 -6.583125 3.4112659 0.46560666 12.621995 -2.1013017 -10.065258 -5.4927387 -2.5093458 -1.8329983 2.752506 -2.9544537 1.873483 5.056035 -2.2577496 -0.1951205 -4.7229753 13.443365 9.764067 1.5350798 -1.7882428 1.0099419 5.861755 -6.670359 10.310534 -5.2927046 -8.937106 -4.693043 4.0027337 -6.320126 -2.0781636 -3.9442558 4.514935 1.5243101 6.2310357 -3.9291036 9.798343 -3.8869498 -5.253313 -2.2754436 -0.6785439 2.4850364 0.69390506 16.268665 -1.87262 -1.069877 8.784409 -4.808612 -7.302849 5.841106 -4.1206546 1.2046971 9.431729 7.744107 1.6215037 -6.241241 8.216579 7.6196218 6.211896 1.5008156 7.5936375 -2.3081708 5.423664 -4.9599404 2.6978543 0.43311474 1.7652712 3.3588605	2-arachidonoylglycerol is an endocannabinoid and an endogenous agonist of the cannabinoid receptors (CB1 and CB2). It is an ester formed from omega-6-arachidonic acid and glycerol. It has a role as a human metabolite. It is an endocannabinoid and a 2-acylglycerol 20:4. It derives from an arachidonic acid.
24778639	8.190542 16.316465 4.7541356 -11.806197 2.9317958 -12.530773 -10.421651 5.517647 -16.046192 12.517747 25.461475 -13.759576 7.804376 3.829969 2.1881557 -9.012632 4.9163756 12.665459 -26.195211 4.191845 -5.203778 -6.2142987 0.7471584 -18.277067 -12.643983 12.474379 0.7889109 23.493752 -11.366903 -14.708689 0.19123244 -12.573439 -8.329504 9.06781 24.94225 14.8898945 -3.3239398 25.910727 -0.75376475 11.792875 -1.223022 -17.434765 -6.1620617 -7.19943 -21.054752 4.6626105 1.7412322 3.3064098 -4.344308 7.7651453 20.47892 8.152767 16.06682 9.381068 11.222462 -14.487663 -1.1653471 -0.48862702 -3.0190651 -9.948472 -0.05838782 -21.323263 1.6959785 25.506115 7.3181567 3.97476 4.159912 -2.9808683 12.423939 -15.649331 4.5280566 -1.6431664 -11.065635 8.19492 -1.8630707 7.148152 -10.585684 16.227411 7.412367 7.8168874 -9.432333 0.37853122 2.5571241 18.330141 3.928676 -0.8155018 4.298679 4.3498755 25.24478 -15.572898 2.4760656 8.089756 17.090422 -5.8024144 -6.222734 -0.05851683 5.8252583 0.43636104 9.104215 11.288653 11.439811 5.901785 -9.486913 -1.599652 -21.703606 9.518597 1.4083774 -3.2499816 10.18586 20.863913 -12.304244 2.8739479 -23.766308 -7.5289946 3.8383129 9.507841 -13.039318 12.385853 13.587878 16.757326 29.71528 1.0386755 -3.2540133 1.3040984 16.8642 -43.41561 23.548395 30.386152 -4.159916 23.433237 21.813843 -16.22701 -11.042646 8.613157 18.18641 -4.2278824 10.002956 2.7897673 27.331242 7.9750023 -9.26237 1.1886194 3.5377536 8.793224 23.819532 -32.059067 -5.505414 25.175291 -18.324553 -0.4030749 3.9731665 -1.3120276 -22.91374 3.715284 -8.417119 7.623526 4.396329 22.336447 33.30412 -6.383865 -21.882072 12.113558 -9.315395 -13.181549 21.010513 0.21627508 8.519533 22.838444 -10.279536 14.649846 8.812931 20.062027 -0.88169396 7.045862 -1.929277 1.7397845 31.681963 7.950219 -16.675804 -16.855923 1.5827639 6.4839134 -10.644096 -3.9163423 15.642792 6.0302596 -8.895142 0.73824614 8.5114155 14.692467 7.32015 27.443754 0.7463592 -3.8369565 3.285562 6.4378242 9.566989 11.426254 9.432634 5.810105 -8.349537 0.37856132 6.0322165 2.8561697 9.921222 -8.9326 1.8596153 -6.78321 5.563903 0.3630308 -10.41087 1.1900082 12.0699 -18.348873 1.6411526 -2.5634809 -1.665718 -7.6156263 18.965273 -7.297366 -8.387043 17.760387 -13.670541 7.178321 -35.30504 5.519056 -16.181925 -2.826492 -9.029899 11.064835 11.32565 7.280032 -5.8746204 -14.465297 7.435418 2.0528264 25.157034 -4.961317 -16.706633 -7.934889 -3.2137077 -1.8624419 6.4623933 -7.674105 3.781669 7.865743 -1.7706444 0.1875469 -6.141313 22.05768 14.23769 4.9756618 -0.41576734 1.4474894 7.533658 -8.036835 16.360392 -10.138359 -16.66873 -11.737529 10.452511 -10.797922 -5.1209726 -11.701707 13.318483 1.4985749 8.788114 -10.229536 17.215658 -6.7913733 -11.700093 -3.7679386 4.7588525 4.076382 2.3331573 27.849228 -3.7637887 -4.8057785 16.609755 -9.314758 -9.391008 5.165708 -10.185615 2.4840984 16.71158 13.751369 6.3044686 -10.7035675 12.367046 11.500967 14.775335 6.0609317 12.900914 -4.601905 12.824411 -8.743965 2.005393 5.0106483 4.636427 8.04495	1-tetradecanoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:6 in which the acyl groups at positions 1 and 2 tetradecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine 36:6 and a tetradecanoate ester. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
23421200	1.6492398 5.98254 2.8181052 0.07898733 0.5377086 -11.34002 1.0665672 1.9870872 6.341937 2.9340975 1.6882195 -3.6545713 -4.553314 4.107818 1.8067629 -2.3010361 1.8978307 -2.93205 -12.089568 5.408076 -4.691329 -8.388707 -6.7188005 -2.5549982 -6.4077044 2.0890594 0.5006812 2.906209 -0.28638554 -3.648593 -0.54682934 -0.7022143 1.8549476 4.4173856 9.129431 0.7510494 -1.1366634 5.1418796 0.48124033 0.08504688 -7.119402 1.7909155 -1.2573965 -0.72696745 -2.8099704 2.0425172 1.6755552 1.5085051 -1.750074 6.7695785 6.096754 -1.9919038 5.489569 1.197907 8.341234 -0.74929684 -1.9278679 2.5579684 -3.6994972 -1.6158895 3.4857202 -4.1340837 0.8236179 3.3185437 -1.4375678 0.4673779 2.2251024 1.9848827 0.34159002 -4.352413 0.9612694 2.9463332 -5.204544 2.1068354 0.65129995 -2.0978699 -8.340606 4.8962755 -0.29049325 0.56372553 -2.8417637 -5.2372255 -2.8101912 -0.38845938 0.57732224 -0.4655752 6.62305 2.428329 3.7555676 -1.0860778 -1.0210366 -0.51482207 0.5143282 0.17130886 -2.0506568 -0.7094322 7.226251 0.8624514 1.3787161 -1.5426246 5.1526346 1.0963377 -6.936598 -0.6621461 2.5056832 0.39545792 0.6372003 0.34288776 2.9717774 2.6837652 -4.9281216 1.4786495 1.9197301 -0.658929 8.320172 -2.8327086 -2.0028987 -0.2006411 5.8939943 3.121939 6.6244726 0.11359231 -9.2255 -1.5344517 2.6286492 -9.192002 8.031635 5.3627415 -4.5736423 5.0033135 0.70004135 2.2885044 -5.739456 6.729323 11.078179 2.1897943 5.7347455 -1.559314 7.613521 6.0572677 -1.8611435 0.15824878 1.2102977 2.5112455 10.900669 -3.5164006 -2.7387085 8.866974 -5.792201 1.3818175 5.752034 2.1984327 -6.6768355 -0.5051554 0.26604554 3.8098273 8.868005 5.5343704 8.619434 -2.1803246 -7.604524 2.120967 -5.2318964 -1.0005417 2.7524116 -3.0341935 13.047254 2.9184148 -6.538268 -0.28254315 4.9315214 6.5004563 4.5025673 -1.9106381 -1.562192 0.17513168 6.892982 5.3301005 2.425936 0.12547992 -5.198152 1.5367671 -5.2054677 -1.3800756 0.17978966 -2.270334 2.837508 -4.1916695 1.5833151 -0.87410724 3.1577103 4.622528 1.4882419 2.804534 -1.3824633 3.4900858 1.6600447 0.21188672 -1.7512863 0.09752198 -2.405741 -1.6512988 3.8724284 6.6792502 3.3722851 1.0859488 -0.7817593 0.77924097 2.2971435 5.5286527 1.1836181 -1.0194918 -4.14296 -0.8684653 -3.4398878 2.8190992 -0.49818125 1.5216789 4.9226136 -2.4635289 -2.2047372 -2.5107105 -0.8738129 4.80213 -1.9247177 -6.580318 -3.6848166 -0.13425179 1.7913636 0.18039954 0.11819552 2.632686 1.2951598 1.9349144 -1.3974797 -0.5443392 6.7907915 -1.7834988 -4.4488964 -2.761202 -1.2174774 -1.2594242 -1.3121724 -1.2607112 6.082584 1.1283292 0.2934866 -2.2025855 0.24561298 -1.3094803 1.8228574 1.3337091 -2.3991652 2.2722611 3.1507206 5.027204 -0.62914073 -7.699863 -3.294273 1.4342307 -2.7883165 -1.6979444 1.8331087 -0.21261448 1.9009917 -2.0533512 2.7537866 1.0150206 3.66394 -0.63143206 0.6399808 2.1103442 2.5055227 -1.8892854 8.051616 7.5783095 0.71552765 -6.049035 2.758942 3.4999819 2.7828493 -3.6783211 -1.7298962 -0.8273955 4.5023427 -5.301002 -1.6352139 -3.521173 4.5471387 1.4775954 2.9324234 -1.9930553 7.365278 -1.27042 2.2005038 -5.6329503 -2.448256 -0.056313902 4.022423 3.2137706	D-mannopyranose 6-phosphate(2-) is a D-hexopyranose 6-phosphate(2-) that is the dianion of D-mannopyranose 6-phosphate arising from deprotonation of the phosphate function. It has a role as a fundamental metabolite. It is a conjugate base of a D-mannopyranose 6-phosphate.
45479578	1.2699784 2.6890912 1.9317154 -2.329442 -5.284842 -5.560112 0.14304557 1.8589889 -1.3989875 2.2712145 4.4012 -3.609768 0.8487969 -2.1137826 -1.5590692 -2.3801165 -2.430093 -0.6318754 -4.09388 2.1403396 -6.498417 -4.8668575 -3.326839 -4.1204767 -3.236702 2.380322 1.1691107 1.8532877 -1.2586963 -4.735234 -2.9018757 -4.670487 0.07800046 2.5532029 2.541699 1.759818 -0.82305896 2.2378848 0.5780162 7.051474 -3.7395144 -2.0070283 0.41004437 0.07766444 -1.6857325 2.5790164 1.5833039 -0.6578399 -4.4706116 0.09310123 6.40808 0.7247857 1.1430379 3.0993905 3.7952595 1.2069579 1.6207178 -0.38070226 -1.5813562 0.3057388 0.35743818 -1.8413967 0.31067953 1.5858297 -1.3505026 2.2142735 3.2957196 0.5289886 0.77506584 -0.90318775 2.0312266 3.4895458 -3.5950084 -1.8411483 -3.745074 -1.7244451 -2.6816518 -1.0874962 -0.3170511 2.635338 -2.7755742 -4.277419 -1.2134535 1.2049603 1.0365565 -3.1807601 -0.320601 4.6330914 1.3658544 1.8470907 -0.541002 -0.5970773 -1.3930904 1.3481205 -2.6300304 3.034013 2.2502997 -1.7421888 -2.728826 0.056183286 3.2285254 -0.5742816 -2.7214787 -2.647666 -1.927129 -2.6204405 -1.2654139 -0.00601241 -0.3618475 2.2799187 -1.0725489 -2.4238198 -1.7315097 0.7808689 2.5234852 0.9263704 0.72688425 -0.78830636 2.9938424 1.1620158 2.56627 -1.6927419 -3.7035258 -1.9565539 -0.21488778 -2.1931605 3.7960775 5.844007 0.4999131 -0.42159647 3.9319744 -0.23479429 -3.9521117 1.4674411 2.9833486 0.84662855 1.7083777 -1.505361 6.049735 -1.6661003 -0.20150292 0.39544845 0.40058386 4.2803335 5.5694838 -4.215897 -0.3656386 2.8291688 2.2222471 -0.05655697 -0.15915453 0.3816598 -3.906581 -1.8433461 1.6694626 1.2625678 4.168683 1.1610924 1.055735 0.475582 -3.724841 1.8288099 -0.47904694 -2.7466478 0.53670377 -5.747243 5.0785284 1.8143662 -3.5749462 2.1814392 -0.6401051 2.4740505 0.8005717 0.45766997 0.4585052 -1.0196079 5.002729 3.8865533 -0.26852825 -5.366796 3.0192564 -0.092576146 -3.8465972 1.1108179 -0.15531261 -0.5628907 -3.2914772 1.7262979 2.464409 2.5724347 4.325786 5.873561 1.62684 -0.6945896 -2.4873269 1.2494537 3.0569892 1.1744795 -0.30820134 -2.1250868 -3.8407571 -0.101008855 2.6796837 3.5288699 0.21930176 -1.4015874 2.0320792 0.70510787 2.6519353 2.3710194 0.15554807 -0.6409776 0.47482675 1.2801495 3.384016 0.30954483 -4.6171722 -0.7016178 2.424461 1.6567895 0.99278986 -0.018558554 -2.0130875 2.1174579 -6.3337626 -1.273722 0.013020709 0.26745522 -3.1133385 1.4715207 1.0451506 4.307933 -1.7896483 -0.18983778 2.4935408 -1.7282193 1.7969862 -1.1688927 -0.20746878 0.034001857 2.5043912 -1.2407718 -1.6509976 -0.31318855 2.422832 -2.3412879 0.34330946 1.6456935 -3.0727673 0.26158446 3.7516072 2.0534348 0.18647493 3.4422505 -1.4683295 0.25853336 2.2962465 -2.968766 1.1341418 -0.27528238 2.220368 -1.9775087 0.4379688 -0.68864506 -0.5986476 0.8748312 0.9795716 -0.09000948 4.6487308 -2.5497222 -0.30004382 1.2420725 2.4963472 4.392889 5.079493 0.36897346 2.7520611 -1.7854229 -2.606245 -1.8288736 -1.185451 -1.6155599 -3.610837 -0.1783637 5.4596033 -1.165539 -0.31053418 0.22743581 1.5546638 1.3258964 7.6337523 0.17517275 3.004611 -4.5635004 -0.31446952 -3.1017578 -2.0578666 0.9611415 5.0529513 0.48570102	Phosphinomethylisomalate(3-) is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of phosphinomethylisomalic acid; major species at pH 7.3. It is a conjugate base of a phosphinomethylisomalic acid.
86290111	-4.2185245 10.572533 -2.6133115 -5.7478085 5.8385854 -11.213442 -17.66489 3.2936563 -7.550997 1.8351752 10.660939 -9.3215475 1.6671798 10.091869 4.503304 0.48603097 0.13927086 3.5113332 -14.52738 7.067289 -9.795094 -0.19820407 -2.0292113 -10.88672 -0.18611161 1.6659492 -4.3024664 12.167515 -2.815166 -8.038248 -2.51503 -4.3779845 6.275238 4.5036006 -1.2873024 7.3650475 6.8689814 1.3567139 0.111737125 -1.0520903 -6.2250404 -0.26549911 6.9200053 -3.9891033 -6.0782003 -5.974561 12.823482 -8.78065 -2.7429533 2.6743944 10.631807 0.898283 8.42713 2.8961167 -1.5588154 -1.3112962 -4.1659083 -7.568617 -8.259018 0.19860609 -4.427436 -2.2862318 1.12474 6.689129 -1.7541379 2.9104934 -2.3545048 -0.17261171 -2.6609097 4.853374 0.009526983 7.2228365 -0.019268617 1.5796561 -5.588154 1.6694022 -3.9455774 7.413076 8.161374 9.904692 3.632044 -2.5686722 5.022597 -1.9236135 -5.3713346 -2.6237462 4.040533 0.7653218 13.085534 -2.22668 -3.3264456 -11.980582 1.9982485 2.8449416 1.1923329 3.2424774 -4.96166 1.2759644 -10.116129 0.22618577 -2.7047532 -1.7574646 -7.527308 -5.204753 3.51887 0.69273406 1.3442544 -4.4016666 0.30839735 6.931767 -3.26423 -12.481906 -7.7981853 -5.0881066 8.125911 -5.770208 6.5180745 4.1473384 1.4542156 6.5776453 3.1395898 -5.3297133 -9.089063 -0.6892943 10.444319 -8.306131 9.16433 8.738665 3.4605086 0.66154397 7.3916492 0.57522196 -11.213913 6.423906 9.783272 6.3035984 -4.29344 -5.4418697 3.2780902 4.3644247 0.5926274 2.3512352 2.7995675 2.6057763 13.65238 -13.832992 -2.473571 6.3222294 -10.91343 3.2829878 14.743252 -6.3170023 -14.210995 0.8994745 -0.5164846 0.794635 6.0839424 0.8753652 0.2748737 -10.771194 -0.45199856 -2.294741 -10.0539255 -6.6588893 3.7784014 -7.3193707 20.527502 5.488618 -3.9632413 -2.5487761 -2.8155172 -5.857806 11.349126 -2.9969528 6.793987 -8.942531 6.5171523 -5.673608 -9.722835 -0.8318 11.063957 -0.2882921 -6.557483 -4.2430587 9.960334 2.089783 -10.266202 3.9046457 -4.7924943 -1.3706695 16.489216 -2.8561456 -2.2397203 -5.954577 -7.2008176 -3.667689 1.1561735 -4.271334 -1.5291308 -4.165613 4.4915285 -14.959555 2.7885818 2.5682573 2.4829693 3.672859 0.4160622 -4.187994 11.015039 2.6579335 -3.472987 10.791188 5.856374 5.6404467 5.2067966 3.2082176 -6.1493692 4.9247646 -2.319154 -3.7865663 7.9946976 -18.624842 -9.89034 -5.4128103 -11.174792 3.1375377 8.591524 -8.8694515 2.6405067 -5.6655035 4.7130284 14.31317 4.4265356 -1.6832411 -3.34712 0.7134014 -0.18580523 2.8901253 0.18530978 3.531416 1.2992874 -9.162273 -4.724555 2.1936784 -1.0711746 -4.075192 8.18983 -0.15966396 -9.621457 2.040239 4.5937724 9.326367 8.907872 -5.202294 -7.3088713 -1.511955 5.295194 -5.499531 -1.2744621 -8.035885 -0.07928409 0.54567814 -7.8161077 5.324412 -7.9615374 -3.3318965 -3.3127353 1.0784688 2.002602 7.9952946 3.0476751 -4.405289 3.0441954 11.979551 20.783396 -7.469338 6.3358235 5.9687133 -4.933783 -0.15842709 -8.317156 -13.166105 -7.3715873 10.1973715 4.7349405 0.6883932 6.316098 -4.8253894 3.5670109 -2.1474016 3.8635602 7.71172 6.7293253 -8.363853 6.9384017 -2.3976142 1.5965909 3.946179 0.22205117 2.5735772	(R)-fenticonazole(1+) is an organic cation obtained by protonation of the imidazole group of (R)-fenticonazole. It is a conjugate acid of a (R)-fenticonazole. It is an enantiomer of a (S)-fenticonazole(1+).
16109780	8.500306 12.42288 3.3162198 -3.918993 -7.11627 -22.243977 -2.901025 -4.5221834 18.62877 13.712828 12.597696 -14.2623 -16.277464 25.739199 9.971149 -1.0746878 27.463717 -11.956581 -36.83448 17.88271 -8.548092 -32.002396 -23.034195 -0.2447226 -23.197105 6.7529497 -1.4131516 25.344225 3.7847033 -14.551862 9.142403 2.6170425 -0.07552838 17.184153 35.652332 -4.7699113 -6.936657 17.461714 -5.2990093 -3.2746298 -23.410114 10.941905 18.514162 -4.676805 -4.9091864 -2.0140548 -0.46815428 5.4973216 -5.6866317 26.823788 15.242608 -14.273193 15.163673 0.011720777 18.577917 17.251726 -6.844243 24.634964 -7.1705604 -1.3269799 16.148113 -19.166348 -4.7267046 28.639956 -12.26948 -7.776735 8.188934 10.307587 2.3898957 -16.548712 -11.763138 3.190948 -21.01484 3.0132034 9.030859 -11.052696 -17.2024 28.995369 4.6788497 9.713949 -15.030449 -8.778779 -5.858766 15.556064 7.532237 -10.231493 13.954869 -7.229907 22.837257 -8.853583 6.5758705 -4.0377135 -9.480748 4.1043296 -4.577643 2.821824 7.675397 9.06932 -7.3806186 -9.618102 13.756183 -17.559134 -21.125929 2.9755592 20.989405 15.67371 -9.459929 -14.277928 -5.302026 18.786139 -18.655819 16.936697 12.309816 -3.9216063 28.89517 -18.575798 -5.083923 1.8215581 20.609467 19.568937 13.373319 10.633199 -17.025198 -6.614891 20.406876 -38.88749 28.967602 11.903792 -19.207008 18.588768 -2.8000998 5.0678844 -26.412886 19.89201 35.753845 12.33262 11.970054 -0.44575143 27.436554 24.822483 -15.867289 0.66886735 7.1730366 8.11797 21.542267 -14.377677 -19.84467 23.703053 -18.12275 0.1348332 -0.35932294 4.2011094 -15.318901 7.799489 8.226827 5.7078166 23.91869 16.230497 30.515398 -11.384552 -24.603533 3.3182588 -14.9898815 -2.9580882 -12.755307 0.12989569 45.07587 11.346057 -20.043306 -8.090622 12.560542 21.160154 6.7329373 -1.8470535 -9.155335 -2.8901536 6.5095673 19.301996 -6.35041 2.392432 -21.589664 8.677574 -21.408081 0.3763733 7.7052894 -3.1396093 -2.8004982 -7.3646946 6.580083 -0.43496612 16.548037 10.222456 7.1027503 -1.6992207 10.666328 8.061628 10.9447975 -2.2314527 5.5245543 7.096162 7.249272 7.726358 11.58485 26.293402 12.328583 5.313393 6.6887197 1.2274079 3.0796115 16.70839 3.6422906 -6.293928 -19.784319 -15.819579 -2.0493171 11.361267 1.6058667 -3.4520338 5.0800247 -0.9630236 6.5003605 -11.905482 -6.8191295 7.655057 -1.6566272 -24.363495 -15.256692 5.9454136 9.307744 14.774856 -1.1717887 3.7086024 9.461861 -1.8137257 -0.55307215 6.217469 15.878106 0.16791293 -19.856575 -21.90596 -11.0529995 -1.9376935 -10.830968 3.17863 -0.51153374 -0.7621738 -0.17993976 1.6117127 -9.348525 -12.26484 4.406928 3.960572 -10.610645 9.002242 8.406357 23.87624 6.000323 -21.922174 -2.9105093 4.733986 -22.715477 -1.555054 -5.202012 -0.4575708 -2.7666879 -13.139385 10.2762165 3.6226776 18.171982 -5.5136323 2.7090259 -3.166135 -4.7636814 14.207081 27.270096 13.710579 -4.6707945 -3.1341305 1.1050017 -0.55379885 -12.9352045 -11.405724 0.9455056 2.8747365 6.743744 -17.21292 -25.154648 -6.79406 25.658585 9.675496 10.876659 -10.395407 38.221863 5.585761 -2.9639738 -33.272026 -0.9863795 -10.692323 10.990913 12.614704	Ardisianoside C is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap moiety attached at position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a trisaccharide derivative, a bridged compound, a cyclic ether, a secondary alcohol, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane.
55300606	-1.7496033 1.278011 -0.72659445 0.70389664 -0.025412183 -2.0307086 -0.69747275 1.2519416 -0.44474632 0.3954021 0.9889811 -1.9104927 1.0353229 2.7695289 1.0537468 -0.7840762 0.5462272 0.5812298 -2.7659433 2.8667693 -2.086559 0.5109576 -2.0989025 -0.9464552 -1.2750822 -0.1771915 -1.0221779 1.8057762 -1.1953543 -2.9076824 -1.1270361 -1.0283856 0.89982605 1.601458 1.2360566 0.87697995 1.5380756 -0.09418702 0.9916436 -0.12871104 0.6750303 0.6245127 0.46812218 -0.22575164 -1.9028907 -0.40681893 2.7961915 -0.9201767 0.21437809 -0.3891766 1.9973365 -1.1668673 1.04648 0.7625781 -0.021710813 -1.5716028 -0.40606123 -2.2323475 -2.1269262 -0.7791714 -0.90776134 -0.86148286 0.6225471 1.8937938 -1.8855966 1.2299998 -1.3550637 0.77893937 -0.37007728 -0.03721869 -0.51101094 1.2335607 -0.79164153 -0.634266 -1.0002253 0.22768077 -2.3661327 1.1097177 0.823528 2.3961453 0.34678376 0.3764996 0.70842797 2.313305 -0.99789464 0.059657402 1.9102079 -0.43110853 1.6102304 -1.5140907 -1.7296443 -1.1792111 1.0904516 0.19892731 -0.7110778 1.2241911 -0.30703437 -0.76455 -1.242565 -0.3003243 -1.2879881 -0.22130266 -1.2703193 0.33702618 1.34004 -0.752679 2.45862 -1.1917307 -1.7246048 3.1493597 0.9326134 -1.9489582 -1.641007 -1.0355105 1.621808 -0.44387123 1.4337054 0.45793033 1.9159487 1.6124953 -0.09381898 -0.74454653 -1.3010871 0.81014645 1.2387763 -1.5074515 3.076626 1.5162961 1.1176225 1.9353294 2.23557 -0.3015291 -3.1735063 1.9974033 2.9771137 0.8752725 0.7064664 -1.2369907 1.5372295 3.5567837 0.35028455 0.9230367 1.2064567 1.4301457 4.1055593 -0.7116282 -1.2870848 2.5920534 -1.5854912 1.0525743 2.474866 -0.26195005 -4.480371 -0.09029727 -0.747347 -0.7440213 0.9760415 0.7145115 1.3912159 -2.8763492 -0.74115133 0.5454142 -3.3941 -0.68175054 0.5868566 -4.0549755 3.9017189 2.0850015 -1.6101935 -0.22843781 -0.68995535 -0.8974423 2.509719 -0.01215896 1.7068869 -1.1687036 0.8049423 0.67808974 -0.27267218 0.3311969 2.371866 -0.9154362 -0.30698922 -1.227815 2.4757392 -1.5409093 -2.864061 1.5925076 -1.0031685 -0.25159055 4.904186 -0.14807554 0.07481137 -1.0373557 -0.3869292 0.47068653 0.64818585 -0.9530624 -0.0033226833 -0.25358456 2.1216488 -3.1510072 1.3267556 0.56367 0.008384548 2.0513835 1.470773 -1.7588947 1.7606164 1.6251769 -0.011634447 2.31058 1.1462075 1.4782709 2.6398277 1.3303759 -0.6809693 2.0358627 -1.1807356 0.047019728 1.6910299 -4.3420124 -1.0400054 -1.6467159 -3.2882745 0.28086174 -0.046073265 -1.9173101 0.51286846 -1.5319965 0.64491403 2.5480454 0.6962184 0.07289925 -0.2876209 -0.66670406 -0.32205996 0.9265089 0.2286128 0.3649588 1.3986559 -3.1787658 -2.5972183 -0.009641126 -0.511437 -1.3630799 1.8964983 -0.22130837 -2.4204838 -0.060179353 2.02586 1.7772306 2.421924 0.10360552 -1.4423524 1.3348379 0.60281086 -2.3725712 -0.17158744 -1.4247793 -0.3498624 0.05946729 -3.5679908 -0.08118959 -1.8726826 -0.3762901 0.4134498 0.42073655 1.5380224 1.3622867 0.7072442 -1.0321844 0.6927633 3.2403326 3.3570657 -1.926909 1.8207215 1.1904116 -1.6825075 -2.023424 -0.8129902 -1.1752305 -2.503671 2.4199598 1.5767386 -1.5826565 -0.3555406 0.0029777884 0.860055 0.28709233 1.6684022 -0.23621792 2.6932673 -2.133309 0.9106128 -1.2548274 -0.78035194 0.68908453 0.49463564 -0.073651254	Methimazole S-oxide is the S-oxide of methimazole. It is a sulfone and a member of 1,3-dihydroimidazole-2-thiones. It derives from a methimazole.
21910303	1.1656805 1.6324153 0.51113224 -3.524177 -1.5936276 -4.358179 -0.35712755 2.8006818 -1.5154837 1.3301562 1.973927 -3.7402833 -0.16767152 -1.9225552 -2.720089 -3.3998215 -1.8205178 -0.16137362 -3.0454683 1.2395006 -4.5404797 -3.9031415 -2.8007627 -4.0630727 -0.9529944 2.780114 1.4243784 1.5043988 -1.5626521 -4.0635715 -1.752588 -3.6895332 1.0012826 2.7562106 2.3056083 1.3536357 -0.8972048 3.5429728 0.1087338 5.789126 -2.0959945 -1.8268385 0.33216164 -0.26632854 -3.8541806 1.6182777 -0.89859295 0.71802115 -2.4266887 1.371052 3.8058848 0.4544754 1.4845675 2.9595342 2.3974214 -0.24474347 1.8610544 -1.5481185 -1.0326211 -0.5042963 -0.1557514 -2.2633135 1.4950478 2.480734 -1.1186866 1.817994 1.7950169 0.30203497 1.0216323 -0.43310508 1.723152 2.4030538 -3.4699125 -0.9063337 -3.4627888 -0.74961 -1.4624456 -0.16462925 -0.55375195 2.068793 -2.8470435 -3.5597258 -1.0302032 0.98651713 1.6610763 -1.2475928 -0.19088018 3.7960172 0.53036994 0.5376325 -1.0013494 1.9032943 -0.7647631 1.1719999 -1.7751706 1.1266083 1.052583 -0.8628534 -1.1353277 0.5867154 2.3327043 0.4896711 -1.9728645 -2.1651955 -3.077598 -0.4608788 0.034880005 -1.2049385 0.28507978 1.5072161 -1.5158474 -0.53943217 -3.0838177 0.44381484 1.5526742 -0.4143235 2.4984648 -0.06830257 2.3094227 2.470883 3.3269796 -0.99541956 -3.1376905 -1.0319377 -0.13299733 -2.693898 3.1326475 4.3105626 0.16596809 -0.22516502 4.464031 -1.0794346 -2.0758905 1.2773635 2.6207242 0.39716494 0.645323 -0.2711057 6.382846 -0.9851918 -0.5093171 0.07521008 0.6316019 3.7963998 4.5969124 -4.430649 -0.7186745 3.0189724 -0.9795368 0.9971973 0.81116223 0.4046239 -3.7564578 -0.6814631 -0.06814201 0.8746418 4.042722 2.21241 2.7232764 -0.061967023 -4.734369 1.4196794 -0.787533 -3.5863163 1.2830642 -4.4681277 3.3803008 2.1684186 -2.3739138 1.8159709 0.014670461 2.1295338 0.4554685 0.36100146 0.29528376 -1.3084565 4.825804 2.5791261 -1.7924646 -5.644706 3.681758 -0.30681884 -2.9159749 0.74969196 2.2533517 0.6505251 -2.1934938 0.7705433 1.8312669 3.1333618 3.706805 4.9728937 0.1939963 -1.1210767 -3.495614 1.1720732 1.0360907 2.2219496 0.49379164 -1.8732927 -4.5181065 -0.8051287 1.5947753 2.7046323 0.04313358 -1.621626 1.9882348 1.0275264 2.1020555 1.9810902 -0.817668 -0.16503441 -0.26516974 -1.0196207 2.0120978 -0.46107674 -3.54795 -1.5253618 2.2143373 0.6834474 -0.44635272 1.4188179 -2.8014758 2.2401097 -6.2727027 -0.42131868 -0.7496965 0.20509145 -3.765322 1.6506492 -0.42580423 2.2969038 -3.0587823 -2.171275 1.8858014 0.2738458 3.960576 -1.3582083 0.15540022 0.1263369 2.1511333 -0.23674461 -0.80589944 -0.96523744 1.6478791 -1.9058888 -0.102550834 1.1010516 -1.7422968 0.7671331 3.6696455 1.3125634 -1.3058529 1.9127303 -1.1108196 0.563258 3.6921008 -3.2812247 0.3194131 -1.3864145 1.3036338 -2.9858801 0.9298842 -0.42054665 1.2093608 1.4339068 0.9609919 0.04589714 3.354767 -1.870787 -2.3491504 0.81707525 4.1832876 3.545641 2.6326706 0.713351 1.4678437 -0.7280477 -1.6670301 -1.6234229 -2.8189988 -0.9187999 -1.4250182 -1.4340107 3.6375673 -0.7203109 0.87016845 -0.22456785 2.0578113 -0.3379017 6.784299 0.9065425 2.5294871 -1.7035155 -0.64507926 -3.6468265 0.28147775 0.63895214 3.5558553 1.8384535	2-aminoadipate(2-) is a dicarboxylic acid dianion that is the conjugate base of 2-aminoadipic acid. It is a dicarboxylic acid dianion and an alpha-amino-acid anion. It is a conjugate base of a 2-aminoadipic acid.
54583211	-2.7353933 1.4535332 -4.211959 -3.7072248 -2.88466 -8.160996 -4.735216 3.7714305 1.4566128 2.7845418 9.654581 -10.80239 0.3929187 15.677549 9.188933 -2.7030418 9.992462 -1.0092136 -17.30469 1.683895 -3.0818398 -11.461989 -1.4653217 -6.2021413 0.39177573 -1.5818837 -0.17159799 13.660443 -3.863558 -4.717016 -0.08159832 -1.2954743 4.6402454 4.0012016 4.704474 4.7863193 0.39147037 3.515452 0.0010087043 -4.3722463 0.123571664 1.661746 0.6618825 -12.175587 0.8709067 -2.6304595 7.9419594 -4.1394997 4.377962 10.520458 7.0921454 -2.858148 6.133738 7.470708 0.086386696 5.1447306 -9.145582 -4.2567058 -4.0135546 -2.7584186 0.47638753 -3.7964597 -2.033199 6.0079017 -3.8666172 -1.6447905 4.5934596 4.836429 -0.32831886 4.3382716 3.5480938 -2.7968044 -5.793299 0.73248374 -1.3348222 -5.5787883 -7.721685 13.367755 10.845575 7.8012223 -1.4209 -4.3692865 -1.1344807 2.3488889 2.4224439 -1.9343832 0.0044692457 -5.541682 11.638081 -4.6067495 -1.4386021 -5.4813156 0.7113606 -0.88478184 1.8985231 2.9125469 3.5577068 2.5375345 -4.6158705 -1.3674748 1.1323408 -11.6998 -10.423318 -1.9252702 6.155939 4.848265 -0.1506922 -5.2478333 2.9082828 -1.3879815 -6.7951217 1.1739277 -5.005677 -2.3390515 8.43576 -7.6824446 0.4602283 -2.5762663 5.93987 13.154452 6.317585 1.9993575 -2.910573 -2.3426392 9.612972 -11.885816 8.605958 6.0545683 -6.260679 6.17084 4.2302337 0.7004345 -12.158325 2.4987602 15.773444 6.831493 -2.543744 -1.6017969 9.919306 13.82589 -7.01872 -3.6736042 -3.8372862 7.846653 11.286199 -12.319451 -3.5567036 1.4746776 -10.84497 -0.6940279 5.5557175 -3.7564952 -19.849022 5.432155 -2.1433656 0.9671101 8.88049 4.3222914 3.3425496 -11.004472 -5.7767363 2.8901076 -1.621148 -7.328336 7.9984145 -1.9804645 13.04636 7.7999496 -5.43887 -5.9806566 1.8257211 8.611279 6.117791 -0.94600415 -1.896897 -2.6150792 5.399702 4.3070784 -4.670126 2.9409976 2.9983122 -2.4211016 -12.731513 -5.321806 5.2317185 -2.670046 -9.372883 5.605043 1.574183 1.9781548 6.157757 2.2922173 1.6308143 0.9157007 -4.1154194 -1.3847549 6.433517 -4.051678 -1.4498079 -0.08378834 2.3086636 -8.626569 3.522334 6.6323867 -2.492626 -0.15806803 1.007252 -4.6640544 5.6761665 1.3709867 -3.892576 7.416277 0.005903095 -5.0220175 4.7903304 1.3625768 2.0303016 4.5955033 -1.1163373 -2.9493878 2.1231973 -7.735971 -7.2627535 -0.5270176 -7.8239536 -2.1137617 6.2058973 -3.447501 3.6612296 -4.0737457 5.032115 9.03594 3.5800772 -4.5866375 -2.9297998 -0.91008925 -0.8992956 -0.57528025 -2.4124951 -7.5944023 0.36148995 -5.015449 -7.5070896 0.056678444 0.9949506 -1.0040582 4.20834 1.4197018 -4.207748 0.6890584 3.0351548 7.244594 2.1799595 1.787979 -3.9193041 -0.96356833 5.180155 -8.341519 1.9837707 -7.274957 -2.2179172 -7.857609 -7.871287 4.709571 -9.457716 2.3282423 1.4992539 2.4745762 3.143326 4.474928 4.8360124 -5.6959276 0.2671098 14.783317 9.59986 -1.4056894 4.3406496 8.240983 3.0399442 -1.6250979 -15.8894005 -4.1176596 -6.912978 7.160618 6.772532 -7.165758 -0.050958674 1.1242257 13.437733 4.58668 3.6105924 0.7469051 11.710031 -0.5505336 0.14564617 -8.468587 3.820127 -2.5963907 3.0832253 5.1453896	Nigrasin H is a furochromene that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a 2,4-dihydroxyphenyl group at position 2, a hydroxy group at position 5, methyl groups at positions 8, 9 and 9 and a prenyl group at position 3. It has been isolated from the twigs of Morus nigra and has been found to promote adipogenesis. It has a role as a plant metabolite. It is an extended flavonoid, a trihydroxyflavone and a furochromene.
12284	-0.505084 1.4667441 -1.0979675 -2.4252512 -0.8445007 -3.8617625 0.48516825 1.3977568 -1.417033 0.8705752 -0.2141982 -3.8234844 -0.033124574 0.12074989 -0.36172956 -1.3514851 0.63322383 -0.7557237 -4.323411 2.4059753 -2.481159 -2.939909 -0.12916376 -3.410445 -1.3051668 -0.3319693 1.0028667 3.7504444 -1.7596269 -3.1236653 -0.5623139 -1.5597986 -0.48601136 3.147643 1.8433783 2.8716443 -1.1195114 3.0331278 -0.1133215 3.3324003 -1.6756103 1.1541244 -0.34665453 -0.4668797 -4.144289 0.01956287 0.38198906 1.0372543 -0.08675711 2.9868479 1.8428755 1.3969891 0.9973521 2.351565 0.84532034 -0.2830024 0.7903028 0.32111216 0.45714015 -1.841773 0.75455856 -3.4569657 2.4933698 3.4241116 -2.3655941 1.210365 2.3281221 1.0470241 1.029015 -0.036755383 1.191529 1.938019 -2.93696 0.37849963 -1.0521456 -1.4180328 -1.9985424 1.527381 0.8012667 2.1954446 -2.323362 -1.6481252 -1.2119138 2.7504954 1.7647364 -2.7092261 -0.7347563 1.2423741 2.9400885 -0.40842438 -0.90111613 0.7850565 0.08535783 1.7919563 -0.19875646 1.596241 -0.22450721 -0.5854276 -1.1810894 -0.4184125 0.8172638 -0.38581645 -1.9934782 -2.287112 -1.520711 -0.14468104 -2.5341816 0.5883363 -0.9584547 1.9041443 -1.5870035 -0.82496756 -3.124008 -0.4502558 -0.42052516 -0.79598683 1.2152925 2.6759028 0.27613667 2.5302286 1.0234709 0.6042514 -1.9569337 -0.8646388 -0.15051758 -1.9458236 3.517355 3.873605 -1.5069597 0.039596245 3.0103228 -0.21763256 -2.971622 1.3784895 1.8791451 -0.6383877 -0.7522028 0.81867677 6.8324513 0.21935678 -1.9334747 -0.311045 -1.1972421 2.0318592 3.678086 -5.195599 -1.5885072 2.1473978 -1.3960161 0.89256537 0.26094002 -1.3044119 -4.196114 1.3799194 0.56756556 0.3810533 3.4496248 2.8765073 3.8090682 -0.6286411 -4.256587 0.59796375 -0.71077025 -2.4367366 -0.46802658 -2.438013 4.9460454 2.1022158 -1.786434 0.68059456 0.41081336 2.5722008 1.9006102 1.4051266 -0.9095556 -0.14405213 4.6582546 3.057834 -2.7477531 -3.5279224 1.7224478 -1.6575489 -2.7045014 1.0887643 2.6762438 1.5410889 -2.7498212 1.0150716 1.6568139 2.683853 4.0152016 3.7927237 0.7558603 -1.2938342 -0.6960913 0.4887334 2.5449793 1.4019495 1.6840084 -0.7692193 -3.0548632 0.13915241 0.9325553 3.1391172 -1.0839723 -0.82676756 1.824991 0.13877878 2.292987 1.7305287 0.9377493 0.30652052 0.01258181 -1.1239008 1.9672036 -0.8704107 -2.396481 -1.4599179 2.7676985 -0.13413896 -1.1611457 2.50991 -2.3811038 3.0517309 -4.31866 0.57746804 -1.5945932 3.048306 -2.0967665 1.6094667 1.3051913 1.0443765 -2.0461986 -1.3515458 1.3503962 0.5828467 2.4131403 0.09012328 -2.107757 -1.0815369 -0.30755398 1.0964968 0.058429092 -0.026123643 1.6440561 -1.5201709 -0.5487802 -0.32813197 -2.6479013 -1.03966 3.4429631 0.707133 -1.5399947 0.70618194 -0.85204935 -0.6951973 2.8484147 -1.1554426 -0.30401355 -0.15573013 0.6906399 -2.922226 -0.10037571 -0.5923214 0.13848206 1.5706167 1.7101357 -0.94742835 1.5233941 -1.4837924 -0.9372436 -0.015750326 1.9479525 2.1657462 2.1929817 0.7227918 -1.3148272 -0.9400971 -1.1869973 -1.4510517 -3.162902 1.1684246 1.4658117 0.22935165 1.7875144 -0.58123106 0.26604843 -0.12910737 1.7737515 -0.711842 4.2570057 -1.0380836 2.4326396 -2.827324 -1.2442075 -4.4577065 -0.2607911 -0.29014692 2.8360896 2.2079625	3-methylglutaric acid is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 3 by a methyl group. It has a role as a metabolite. It derives from a glutaric acid.
52923882	6.934941 11.13325 4.7176285 -11.537001 6.881304 -10.048895 -6.41158 9.2398815 -9.783253 7.8590803 15.958419 -13.74979 4.920015 1.0471482 -0.67810315 -8.59334 -1.7644668 11.404664 -21.79675 0.7995784 -8.60315 -7.7356267 -0.26436466 -20.588776 -9.3691025 13.535423 -0.891769 20.125591 -11.04633 -13.10616 0.5364851 -9.600098 -4.389105 9.646182 17.239983 12.218 -7.0894804 26.90845 -2.953289 10.421898 -4.3973684 -15.871297 -4.422869 -7.111956 -20.243166 2.6031547 -0.16227323 3.3149557 -1.4638917 7.082389 16.52342 4.9337063 13.66434 7.4020514 11.165891 -15.510642 1.4770927 -2.5956268 -1.9098215 -8.819632 -1.4791645 -19.938023 3.053617 23.493214 10.102367 3.1073747 0.9269265 -4.7046895 10.222308 -7.9336805 0.6663517 -1.0923302 -10.624458 11.367378 -2.5560079 4.7321677 -8.089385 12.808148 4.636817 5.4588385 -10.638188 -1.385022 0.8901605 12.702583 1.9315411 -0.6032826 8.655412 6.6370296 24.338406 -11.43736 2.2898688 9.846307 14.036302 -4.824586 -3.519368 0.027121693 7.069818 -0.8106355 12.109618 12.995756 11.156456 8.814999 -8.048357 -1.4845251 -19.531454 8.447167 3.59554 -2.6562378 9.265431 20.113146 -12.030336 6.505563 -19.599522 -3.9037724 5.0375996 6.064084 -7.175646 6.836637 12.194277 15.83081 25.25989 4.0039005 -11.248815 0.27596974 9.975035 -36.886757 18.920965 25.352861 1.1021246 17.134903 20.68988 -14.606623 -9.270739 8.4056015 14.649522 -2.7467177 9.230636 4.575054 26.064142 2.8859363 -11.774574 3.0128496 1.3438972 8.087836 23.024311 -28.717049 -5.79194 22.960522 -17.390104 1.1805593 6.0949197 0.22183646 -18.556656 4.303042 -9.094492 8.4671335 7.9174795 21.688799 30.107859 -3.0657759 -18.321949 8.618939 -12.142305 -14.055877 17.065062 0.056097038 9.678932 19.27375 -9.743064 14.92578 12.229316 19.870113 -1.7882171 3.3360813 -4.1095266 -1.0323932 30.267982 7.758263 -18.659204 -21.425041 1.8297857 4.8383813 -9.726201 -3.4138813 13.781014 8.447611 -6.8603525 2.223991 8.340901 14.249153 6.8837266 27.532255 -3.2392616 -3.5523949 0.061170965 2.663667 3.4834397 11.808547 7.8320203 4.236836 -12.935753 -1.6285006 6.4058003 4.8339453 7.5308733 -9.626148 1.067241 -2.5167632 2.9990644 2.7647014 -10.04967 -1.6577798 7.7670937 -16.299656 -2.028782 -1.3267314 -8.178924 -1.1991594 19.968874 -6.3070855 -6.9758043 12.378414 -10.237591 7.364594 -32.7943 1.555175 -11.698624 -1.3466371 -8.224781 11.464384 5.531419 7.102643 -7.853771 -11.358182 5.125165 0.64072657 22.806305 -2.1403403 -11.368839 -1.7499521 -2.0988443 -3.4202068 7.1068845 -7.3672643 7.11679 6.6713624 2.379587 -3.065383 -5.498402 15.877708 8.964933 1.4891037 0.55520105 2.117716 4.1497397 -4.5926147 11.518691 -13.932505 -13.002843 -8.78924 6.5497217 -10.056533 -1.6486092 -10.196408 15.364058 0.10437755 3.0670757 -11.180836 14.249705 -6.442044 -10.28065 -5.153195 5.567392 3.09904 4.4854546 23.689486 -5.63708 -9.599005 13.956772 -8.4948435 -6.4276843 -2.1113405 -9.355878 -2.7292151 16.200506 8.842234 5.3299646 -6.5001326 10.496061 9.136736 15.6229725 7.0169954 11.331647 -3.691745 11.196738 -12.026338 3.731948 4.5148287 6.61266 9.969925	1-(1Z-hexadecenyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (9Z)-hexadecenoyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid.
5282933	-0.09494543 0.436423 1.2412724 -0.5499624 -3.3113706 -1.8542855 1.4475863 1.1785973 -0.26701856 3.9626825 0.097165406 -0.9384905 0.027511537 0.35244995 0.20735535 -0.4637482 4.3459315 -0.46802396 -3.5725372 1.2532429 -2.2351422 -2.6105886 -0.34333512 -4.653629 -2.3397567 0.5956873 1.2174624 3.955561 -1.5040394 -1.792695 -1.1507846 -0.109968245 1.9350412 2.878005 1.9934263 1.4166027 1.1038622 2.2675729 -0.19779523 2.7518246 -1.5082347 -0.6241803 1.4986339 -0.61640155 -2.380295 1.0987169 1.7665442 0.38580775 -1.1058503 1.9547493 0.8496591 0.34479332 2.1007867 0.50442564 1.4817404 2.6175733 0.0792266 0.79101825 0.25467822 -1.9196684 1.039811 -3.1948617 1.7040617 3.1370704 -0.65090954 -0.051361382 1.3402779 -0.06894302 0.9308035 0.20529836 0.5686058 1.9532857 -2.2580957 1.3621352 -0.7825351 -0.4072793 -0.6173074 1.9820286 0.6519257 -0.30958053 -0.9961516 -0.62427574 0.31871513 0.8622104 1.21556 -0.9232228 0.7700939 2.0923827 2.7846909 0.40559068 -0.30150336 -0.99272686 0.4659698 0.7145752 -0.03452371 0.60622036 1.1021643 0.02723686 -0.5319149 1.3163841 1.5951188 1.0129594 -1.591828 -0.73671407 -0.48008895 0.18730186 -1.4075012 3.8432932 1.5136595 2.5503964 -1.4823824 -0.008321874 -1.8491874 -2.5032432 0.08563447 -0.8475012 -0.72220534 1.2677966 0.40588644 2.468915 0.49542242 0.71544075 -2.220204 -0.8649399 -1.416072 -1.224268 2.3558078 2.8299103 -1.7179415 2.7828052 1.1563114 -0.782016 -3.2460752 1.4871713 3.4021006 0.9774789 0.8446777 0.8166532 4.905291 0.10351202 -3.5889482 1.2503492 1.2755734 2.5885544 3.834279 -4.8673797 -2.94089 2.7566621 -2.0447078 2.2452161 1.3336415 -2.3993223 -2.3728244 2.4077747 -0.8954908 1.6635273 2.5711281 2.4392142 3.5848665 -0.04980792 -2.1482117 0.8495115 -2.021183 -1.5227213 -1.3521196 -0.7359258 5.500499 3.0376196 -1.6015295 0.29249793 1.4609872 2.433881 1.6676731 0.8166878 0.41670322 -1.4380469 4.0986466 3.6188297 -2.5845497 -0.5001784 1.6056693 -2.3963773 -2.987984 0.42375898 1.1191151 0.70176303 -0.22028826 0.87964404 0.017455965 0.2147201 2.4158907 2.476178 1.4093652 0.27712286 1.2625723 3.3371575 1.979017 -0.24854445 0.3527665 0.4985256 -1.7185416 -1.0656891 1.9657745 2.398874 -0.94596374 -0.73246753 0.17708935 -1.0384153 0.87169075 1.0819 1.5879694 1.4423823 0.012206942 -0.8250073 1.595482 1.01352 -2.582305 0.3545709 3.2434883 0.55942214 0.50043684 -0.24430184 -1.6080389 2.0918212 -4.1463804 -2.0853066 -1.7163355 2.7695358 0.73428327 0.16133574 1.2316744 1.7501389 -0.3717126 0.65178394 -0.68447584 0.598461 1.6917015 0.56791174 -2.100596 -1.1917081 0.09613409 -0.58351094 -1.0287904 -0.2840747 1.29314 0.40698224 -0.23748733 -0.6255319 -2.3713222 -0.4243275 2.891078 2.4852543 1.0281967 2.4371486 -0.82825446 -0.87893903 1.0175672 -2.409277 -0.99713695 0.09301109 -0.7085021 -0.5222674 -0.55015516 -0.50946707 0.82258356 -0.56039965 2.9235747 -1.0737636 1.914057 -0.55474013 -1.002021 0.5793338 1.1272663 1.6007913 3.6855588 1.5173395 -2.615634 -0.5837511 -1.0538552 -0.53258973 -2.7357657 -0.16699833 -1.8229284 -1.378042 1.9518383 -2.6020975 -0.6823862 -1.2209201 2.3016152 2.2077734 2.951651 -0.9797473 3.5484324 -1.6195627 -0.4217332 -3.8492298 0.59494936 2.238353 3.9356024 1.155153	2,2,4-trihydroxybutanoic acid is a hydroxybutyric acid that is butyric acid substituted by hydroxy groups at positions 2, 2 and 4. It has a role as a metabolite. It is a triol and a hydroxybutyric acid. It derives from a butyric acid.
10417	2.6642203 3.4984946 0.25367123 -3.9738243 2.150772 -2.1780295 -2.8689508 4.5021996 -4.556619 3.485748 3.237796 -8.777269 -0.5249146 -1.0925026 -2.169893 -2.2684636 0.10158512 3.5012379 -7.51136 -0.14296766 -4.4321775 -4.340695 -1.7321407 -9.90821 -2.3989065 8.460964 0.5064037 8.217231 -3.80509 -5.518738 1.1203616 -3.9280667 -0.6525265 5.2213554 5.3881946 2.7369082 -5.62835 10.9868765 -2.2742116 5.226006 -3.4555633 -6.010476 1.0869131 -1.0716811 -8.013834 -0.22090319 -1.9079689 2.0575387 0.2553395 5.3236423 3.9210534 1.5653694 4.6444736 4.5597305 3.6641676 -4.142521 1.169844 -0.4020902 -0.19853708 -2.3043864 -0.6452532 -8.570925 1.0421268 10.922928 4.441203 -1.9426966 -0.13460627 -0.31370455 3.2619834 -3.193629 -0.48245248 -0.5149921 -4.200916 3.173544 0.4124456 -1.7823231 -1.2816162 4.918415 1.5940933 0.788483 -4.746962 -2.537166 0.18886444 6.1869316 1.591388 -0.84229445 2.925905 1.4892001 9.463545 -6.2657967 2.9382813 6.460824 4.800168 -1.6903446 -0.49175644 0.15626799 0.05235493 -0.3752333 3.7310972 3.7492657 3.512764 2.4883235 -5.608687 -0.46421105 -4.4973364 5.177475 0.08608191 0.12621832 2.0884082 9.136107 -3.5562315 3.289072 -5.887468 -1.5267755 2.1763453 -1.4013621 1.013622 3.5549884 4.6490035 7.65538 7.9953237 3.6382604 -6.421857 -0.8851359 2.8397648 -11.529531 6.682559 7.913813 0.3156556 5.4372983 9.168145 -5.1872244 -4.71073 3.7954493 6.331953 -1.0783594 5.913158 3.474184 11.47869 0.8830353 -5.4485116 0.5308565 0.3611397 4.792967 8.007907 -10.034992 -4.3083515 8.681822 -6.1232433 2.3021324 1.6452124 0.27634168 -6.970547 0.7141296 -3.6527026 2.1099787 6.8684435 7.849374 12.1371155 -1.2107409 -10.523413 1.7347932 -5.5850844 -6.346881 4.617257 -0.2961465 5.9209833 7.856099 -4.6354294 5.456757 2.6697576 6.449962 -0.5561789 1.1569203 -2.6027508 -0.6396654 9.241093 6.0370636 -8.898936 -9.170142 1.181911 1.2191716 -4.3213906 1.3346812 7.263915 2.7059534 -1.1827823 -0.30223113 4.5635166 7.100066 2.1813054 9.98823 -1.7634188 -0.50268245 -1.1425778 2.1856985 0.582484 6.015498 4.7096496 1.4526402 -5.2238793 -1.1112634 3.0104454 4.1556916 1.1559702 -5.921459 0.76736563 0.8283109 -0.53019744 1.3770252 -1.9146084 -0.566193 4.154767 -8.281182 2.0647354 -1.3160213 -5.9802647 -3.400192 5.502396 -3.6048734 -1.6089369 3.104225 -5.2940464 5.1986194 -13.383496 0.39640027 -4.8194337 0.6508487 -5.3545785 4.960058 0.57873553 0.01921042 -4.492366 -3.0536778 -0.34751865 1.1492498 9.2589 0.854592 -3.2918308 0.3275712 -1.5560147 -2.9234078 0.89570963 -0.050385475 2.3330863 0.70788616 2.4614434 -1.21961 -2.7152061 3.982324 6.1179366 -0.32421982 -3.0384364 3.357684 1.4735178 -1.1302826 5.9829693 -7.00751 -6.840691 -4.1119065 0.96172106 -5.587918 -1.443606 -2.9641116 2.4879358 0.5096683 0.3736101 -6.9009995 6.5521464 -2.869362 -5.1858506 -2.7582767 1.3429413 1.1852922 1.604915 6.9038954 -3.4987369 -4.576828 3.4903016 -4.035042 -4.823968 -2.0898304 -1.3059022 -2.2351382 6.723952 0.033579998 0.16120353 -1.7254661 6.8636856 4.2199907 5.8404293 -0.38604027 6.9041595 -0.48069724 2.0003495 -7.312748 4.9790235 -1.661082 4.1636624 5.8193007	11,12-methyleneoctadecanoic acid is a C18, saturated fatty acid composed of octadecanoic acid having an 11,12-methylene substituent forming a cyclopropane. It is a carbocyclic fatty acid, a saturated fatty acid and a long-chain fatty acid.
86289251	3.7961106 5.7123513 1.3650322 -6.001136 3.4207854 -5.770975 -0.88096285 7.0886025 -4.4301515 4.65924 7.225249 -9.209769 0.5249731 -2.2505484 -2.0217922 -3.7181082 -0.6572412 5.33779 -11.315699 1.8198825 -7.0229096 -6.1582065 -2.6814737 -12.941262 -4.5641804 7.9132476 0.19284117 10.400266 -7.2056065 -5.0609426 -0.56275475 -3.0662818 0.24194609 6.1314435 7.1489377 6.927943 -4.1219244 15.96853 -3.9776757 6.409318 -4.57945 -6.761053 -1.1628395 -3.2583504 -11.054786 0.24084955 -0.30662143 0.7706375 -0.96946585 5.735848 8.039694 2.800554 5.7876363 5.73114 6.2065716 -7.5328245 0.80690473 -2.1492267 -1.3430405 -4.445754 -1.8154742 -11.008481 2.7892277 14.125229 5.7421026 1.0515767 -1.5177966 -1.9609607 4.685747 -0.40417787 -0.12418531 -0.3120719 -5.906264 7.4302406 -0.8620033 1.4600117 -3.0850797 7.1488633 1.0365264 1.8602755 -6.186808 -3.3573873 -0.12201558 4.9076977 0.28976375 -0.9530108 5.386352 4.052832 14.626262 -5.955646 0.7069391 6.0704007 6.4857574 -0.8478315 -0.5911915 -0.050064355 4.639527 -2.2067707 7.1464033 7.6159215 7.081425 5.6731415 -6.617902 -2.6266665 -9.65906 3.595512 2.3096387 -0.31966695 4.628938 11.979352 -6.5293093 4.4037457 -8.737923 -0.5447419 3.3698976 -1.3416348 -1.4174272 2.4221592 5.0378947 9.882123 12.306572 3.6489866 -11.955161 -0.47028565 3.7963827 -15.544528 9.960444 10.978648 1.5252393 8.13164 12.731089 -6.338225 -5.789201 7.772873 9.70878 -1.6572928 7.3025575 3.4689314 15.096557 1.3906461 -6.4445143 2.1061652 -1.0587662 4.9065847 12.625544 -16.869612 -5.8714447 14.018252 -9.210178 3.1742394 5.6684914 1.3537145 -6.9911203 1.1889441 -6.021671 5.944267 8.410975 12.686768 15.817385 -1.3191719 -10.610508 2.1609302 -9.420532 -7.1248784 7.4663186 -0.3835375 8.783108 8.593738 -6.608117 6.9179473 6.183317 9.9731 1.264156 -0.53142905 -3.0846708 -2.0873697 16.132328 5.380751 -10.207672 -11.869745 0.8537483 1.7873871 -5.541422 0.14617676 8.602843 5.2643023 -0.33710492 0.29268327 3.973075 7.3397446 3.5182223 13.076246 -1.3877486 -1.7228031 -1.4207956 2.1328871 1.4896083 6.1874304 1.8582429 0.62450606 -10.520212 -2.4988952 5.2172894 4.536682 3.8224015 -5.672625 -0.23564218 1.8753276 0.40074646 4.065826 -4.1385326 -1.9171599 4.678345 -9.39017 0.30359584 -0.723178 -7.9735694 0.14192353 10.318608 -2.8205311 -4.82895 5.778967 -5.476094 5.1433687 -17.385288 0.7946918 -4.8582783 0.28087088 -6.5179834 5.554824 0.48161614 3.0323315 -6.494955 -3.9774253 -0.94388694 0.48316032 11.869878 -0.6703333 -5.0693927 0.69933057 0.18321773 -1.8966529 2.9950094 -2.1525114 4.9988256 2.0681 2.2230625 -2.5613837 -2.0960767 6.2095866 5.6080613 -1.0799437 -0.7004843 0.3676808 0.13675365 -2.1784606 3.7777972 -9.418185 -6.1749673 -3.6349988 1.1073034 -6.17978 -0.10366717 -4.6165667 7.982846 -1.4547368 1.3117156 -7.75804 5.385796 -4.9734845 -4.79247 -2.189764 3.7303815 -0.9864215 4.217484 12.528221 -5.7223587 -8.772915 6.3467207 -2.5813494 -3.1098263 -3.7065709 -5.59491 -3.402225 8.1931505 1.2593048 3.679512 -1.3904516 6.4139924 4.200405 7.6039734 0.6909442 6.345869 -0.6914662 4.678462 -7.3841224 3.546354 1.7697551 5.294768 7.544855	1-heptadecylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as heptadecyl. It is a conjugate acid of a 1-heptadecylglycerone 3-phosphate(2-).
71464588	-2.5283442 7.3435993 -0.3961732 -12.004903 -2.480191 -15.147907 -1.7202083 4.6613173 -6.4609213 0.3884287 7.6934605 -12.391484 1.5514002 -0.9557958 -0.50563455 -5.6522713 -1.2521966 -1.4688488 -13.65834 7.4571514 -12.0402355 -9.581081 -3.2892332 -11.145022 -4.502301 2.2203133 5.967689 6.1308403 -6.02636 -8.7734585 1.0925529 -5.594144 2.0519667 9.6123295 3.4828935 8.956698 -0.6688896 5.086236 0.013984598 12.438738 -4.2709746 1.2050481 -2.6798825 -3.5554495 -11.779736 -1.3109275 3.9469225 2.514322 -4.753773 10.241603 10.325017 5.0393796 0.23141627 7.8149085 5.6382294 0.26459402 5.169256 1.7566193 -1.1480453 -3.6682887 -2.1205335 -7.414964 8.801287 6.4676776 -8.258076 5.6622896 8.053761 3.7439632 -1.3204157 3.0684512 1.5229292 9.426449 -8.887835 -0.49262512 -5.486405 -1.431334 -8.157148 1.372259 3.4799066 11.099508 -9.430342 -7.0445924 -2.9662256 6.8222065 6.403733 -6.2011704 0.89867675 5.7515 10.635947 -0.8060422 -2.0400875 -4.2014813 -2.441744 6.4405646 -0.32183516 4.1086745 1.5090548 0.2166228 -9.891521 2.5284572 3.6954675 0.12687245 -7.8407903 -7.631704 3.3382266 -4.8111386 -6.7133102 0.07442504 -1.2254893 6.5142384 -7.7712154 -9.606807 -9.587819 1.1398046 4.52291 -4.061463 3.673388 7.741407 3.6786516 9.147705 2.5421808 -0.31782869 -8.897397 -1.405528 8.616453 -10.168501 13.382975 15.676728 -2.6749969 1.5979298 13.688524 3.3783638 -10.785942 6.5916657 11.530914 -2.0473948 -5.026783 -2.575888 17.234823 0.09829472 -2.403792 -4.055324 1.5798237 9.578365 15.11053 -16.868885 -2.4869018 5.291295 -8.941353 -0.03276264 5.791475 -3.5357533 -12.501915 5.61118 -0.82990927 0.053266376 10.160299 5.3354487 8.480957 -7.952571 -11.153825 0.25820607 -3.9914556 -8.963041 5.276257 -9.481433 19.134016 5.130567 -5.7644186 -0.9897387 -3.9811406 8.155797 5.6098213 0.99705094 -1.7708927 -5.2567315 17.438818 12.335978 -14.893682 -14.982244 9.40605 -3.6458876 -10.434569 5.5041537 9.838363 4.7095914 -5.593339 2.4094718 4.6799684 7.9324965 11.67521 7.1813645 3.6710782 -8.435274 -3.8621259 0.5905174 7.119476 4.2539396 1.7055979 -3.8725219 -5.000464 -6.3034687 3.0623012 6.84305 -0.8271991 -2.7184875 7.449661 3.4247224 9.146007 6.1635385 4.849028 2.7889166 1.3712876 0.35730153 5.266419 6.431217 -10.914569 1.0858585 5.877061 -0.8151298 0.54427123 0.0969218 -7.913752 3.8010955 -14.057024 1.1455988 -1.1791558 4.0771303 -9.327191 5.7303996 1.5626299 7.842173 -9.00471 -5.0294485 3.8421333 2.456454 3.5278454 0.16807213 -2.4808087 -0.35196614 3.1478827 0.31400853 -1.3445407 -1.3866858 4.6687365 -6.784629 -1.6458949 -2.5083127 -8.437362 3.3837428 10.451944 6.2306275 -1.2041068 5.9483156 -5.9742293 0.06281322 10.50857 -4.41738 2.9941983 -1.8225039 1.4045072 -9.29727 -4.47814 3.08617 -1.4600133 1.8989556 5.0784783 5.020253 8.947955 -4.626553 -0.5281896 -0.41454077 1.6267252 7.5712724 13.671333 -2.894625 -0.30095348 2.9893973 -3.9357765 -1.2366419 -8.945227 -0.8929194 -0.7610887 7.970833 10.875963 -2.0138319 1.4413912 3.01054 7.746198 -2.387394 14.323634 -2.835538 9.803717 -7.8818583 -3.92659 -11.606671 0.35882273 -0.9777395 6.9909916 4.6744027	Glu-Thr-Thr-Tyr is a tetrapeptide composed of L-glutamic acid, two L-threonine units and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-threonine and a L-tyrosine.
135867729	1.2279303 10.26822 -6.1193886 0.10380767 -0.8365765 -5.8174324 -6.4167233 4.842353 4.5496 3.550022 6.651948 -8.512562 -0.3398291 13.7601595 2.943103 -4.7210426 2.3204894 0.8133589 -15.383684 4.241584 -4.092568 -5.937505 -9.740759 -3.1174486 -6.9244595 0.7904684 -1.4209039 5.6634016 1.8905993 -4.527317 3.3732905 -0.45950717 5.1522865 9.550004 9.536217 1.7359254 1.8662392 2.5944695 2.4492831 -7.7820983 -1.5122521 1.5407802 -0.6454262 -3.148529 -4.808392 -2.3046515 6.220057 -1.5057999 -0.5955398 3.6556952 7.5985456 -2.815638 3.841763 6.9859586 1.9814923 -0.47559625 -2.7978017 -3.0121465 -5.3487067 -1.4520266 0.31493664 -2.0853825 0.23963898 5.376272 -4.534889 -2.251145 2.800507 6.752742 -1.3173169 0.8920674 1.4864001 -1.8983771 -5.846561 -2.7665443 -0.5201892 1.4619422 -6.127407 8.161942 6.662438 4.9151974 -2.1934187 -7.0753193 4.3415093 4.245882 -4.116379 -0.25491068 3.2192378 -0.7364873 4.779868 -5.995155 -1.874304 -4.1504326 0.90419024 -2.3983915 -4.020154 0.84038275 2.883961 -2.746337 -1.005542 0.21363145 2.0523014 -4.072447 -10.390527 -1.1946514 7.9850445 1.4349191 4.494666 2.519434 -0.07879989 1.615843 -4.5569496 -0.50143355 -1.9088289 -4.855943 12.306984 -3.6260393 0.5927147 -0.5846287 8.830007 9.279753 5.600411 -0.54787165 -12.050428 -3.201313 8.125678 -6.108678 12.0749035 3.2723906 -3.313899 6.4326625 2.3184583 1.9709833 -10.8781185 3.002777 15.832921 1.6325372 5.0428 -1.0084423 8.107226 10.703744 2.3315115 -4.429093 1.8741412 9.127169 6.1577554 0.4498275 -4.341519 8.603779 -11.226625 -2.6460037 6.3575425 1.3045738 -14.875234 0.39334357 -1.5078712 -1.5621951 9.753886 3.5943244 -0.05884953 -8.004187 -1.2731674 -1.2235366 -8.183359 -1.5897253 5.3878345 -7.1771564 13.364901 5.087731 -2.5547132 -3.5768337 -1.2104139 -2.8160305 7.8144636 -6.03917 0.45043492 -1.0795645 4.1624146 -0.33276045 3.523535 6.101219 -2.577314 -2.7918768 -2.2450356 -2.7578824 4.6705427 -2.1696773 -0.69600344 0.8215484 4.011083 -4.055006 8.21379 0.09282428 -3.635121 0.17964578 -4.993902 1.4186711 -0.25600538 -4.4225082 1.442435 -1.9500257 3.330368 -5.161523 2.411892 7.7081995 3.3253684 2.6133482 1.4151232 -5.7853684 6.8270965 1.3352236 1.5811856 6.8914666 3.4322464 4.405192 4.3227525 5.885197 2.8877 6.361005 -2.3276463 -1.8240893 1.5859839 -17.91365 -4.5074162 1.0883752 -5.879812 -4.4836397 2.6424713 -9.110378 3.0798478 -3.812024 -1.3982306 4.216628 2.39026 1.0993773 -0.63153476 -0.027082888 2.152976 1.719276 2.4507809 -1.4786359 2.9892466 -12.136179 -8.855089 0.051102072 1.6071156 -2.394972 5.7506466 -0.85710454 -1.8809081 -1.8488342 8.034043 2.4790294 4.8614326 6.746991 -0.1433398 4.1481442 3.4911716 -9.4772415 -1.8833319 -5.567587 -2.907695 -4.211638 -6.8513193 5.060946 -5.7900295 -0.69741726 0.2994022 1.1204144 4.3573866 3.399138 1.394661 2.127111 1.66362 4.280153 10.819758 -1.3577245 7.541265 1.7271233 -1.1110699 -0.30815142 -3.0035703 -5.71943 -0.49502808 5.8828807 4.882721 -6.2777863 -5.145582 -1.8604945 4.4754157 -2.338835 0.074785955 -2.7759588 8.652077 -3.447617 1.0833387 -6.567145 1.9469577 -1.2014179 -0.20023534 1.1568756	8-amino-2,12-dihydroxy-4a,9-dihydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide is a linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system. It is an organic heterotetracyclic compound, an oxacycle and an organonitrogen heterocyclic compound.
51042206	5.3270526 6.1800723 -0.23937249 -6.1975813 -1.2859087 -5.9475193 -7.35207 4.843744 -5.030162 6.8463 10.429232 -6.2759204 1.9813695 5.6211624 2.9854383 -6.7498026 7.8579645 5.2406545 -13.234904 2.0758598 -3.0918808 -8.07187 -4.365084 -6.493273 -5.23662 3.432799 1.2194835 13.925527 -3.6064453 -8.061972 0.6081883 -3.3126376 -0.28246334 5.3359556 10.491441 4.2136045 1.2438161 7.9384327 -2.1710374 -0.6981002 -1.3990191 -2.1626964 6.739228 -4.806425 -6.2584357 -1.9512583 1.3827467 -0.37244257 -1.3240243 2.4674227 8.195644 0.84113836 6.137998 4.242153 -1.3509605 0.39040738 -4.277127 0.44108757 0.13678882 -1.8076358 4.1672325 -6.080599 -3.1780994 12.271462 2.0038502 -0.6583542 1.9672248 1.8584545 3.6735091 -5.1476974 -1.3496147 -2.1829934 -6.228541 2.3172412 1.4423232 -0.23079279 -3.7314959 12.374122 4.7512608 6.9748225 -2.3167639 -0.7668763 2.8717394 8.872025 -0.7218572 -2.9493828 0.907941 -4.971631 12.597355 -6.5165434 4.445068 -0.53711694 3.3200347 -2.439145 -2.0558774 1.507078 -0.51190716 1.9295533 -3.0345683 1.9945638 0.981417 -4.4140306 -6.701826 -1.4967632 0.8368689 8.834287 0.108768374 -5.561965 3.6908448 5.9833975 -5.6996255 2.369272 -6.4001102 -4.783411 6.3090973 -3.022131 -2.4206252 1.790251 6.6159954 12.421763 8.593631 1.4684312 -2.3644786 0.014372122 11.506387 -18.696777 8.764062 8.187862 -1.6424944 8.395489 6.6418924 -4.025244 -6.854397 3.7208877 11.429345 0.25867224 2.5286117 -0.033326894 8.0294 7.1948085 -2.9400647 1.0218638 1.8040955 5.3715734 9.212166 -12.626793 -6.812591 7.7762747 -9.316337 -3.2750285 2.5029488 -4.3614283 -11.619696 3.7612674 -0.7561996 -0.763027 1.6720715 6.3805785 10.665271 -6.509406 -7.417693 3.7966921 -3.3555071 -6.8587804 3.9762893 2.851058 10.437773 10.806457 -6.3329487 -0.6675253 1.3672066 8.548645 0.7694993 0.9672498 -2.9317641 -2.027587 8.317987 2.8085732 -8.706066 -1.9956126 2.2900784 1.7744489 -10.329553 -2.090854 5.4624515 4.8590307 -8.764986 2.2025738 2.4667192 4.642695 6.2574964 7.0382257 -1.3177104 -3.7626755 2.4908216 1.5197651 8.713611 2.8789823 5.166191 3.3803022 -0.3688288 -2.7287488 2.5163503 6.0047817 2.3877568 -3.4392529 4.0433226 -5.4537697 4.656902 -0.11511634 -1.8140352 3.8882477 3.8806076 -10.085625 4.47914 -1.608094 -1.0427831 -2.8829226 2.8097694 -1.8946385 2.1387608 -2.1701906 -7.2449565 0.3291263 -11.61313 -0.34032518 -1.7705146 -1.0498059 -0.68856174 5.080552 3.7147686 5.70081 3.5331159 -2.8134966 -0.36062485 -1.5050502 4.5185075 -0.22875194 -5.452275 -8.587126 -2.2370896 -4.4543085 -5.284917 -1.0438094 -1.4816333 1.696816 -0.018941488 -0.011836475 -6.998866 2.7462087 5.8594484 4.254728 0.45597792 0.43181646 0.040620685 0.44386742 8.865123 -5.153433 -5.8196654 -7.3804154 -1.6292019 -5.109098 -5.177894 0.34212166 -2.4661877 -1.977659 1.9391279 -3.4586127 6.576106 0.50546926 -2.179589 -5.2315373 0.42695445 7.86602 5.3436527 5.3135905 -0.039679974 5.9055185 1.6841877 -5.002065 -12.730472 -2.0519204 -5.31144 5.89958 6.0186553 0.1824148 -2.6344428 -1.0144372 11.624991 7.2197394 5.9350376 1.6669872 10.961465 1.5899332 0.59634805 -8.703823 5.3989744 -0.88427407 3.652872 7.102078	Plakortolide P is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
9876967	-0.57273865 9.405503 4.4006906 -6.5527997 0.5130304 -20.657654 -0.12743627 3.852668 5.8278213 5.954234 2.880879 -11.663378 -7.02117 5.916644 3.1854258 -5.585197 4.4506087 -2.6459398 -28.241976 9.903685 -8.358798 -14.052494 -8.9689665 -14.426516 -10.657325 7.9944825 2.4093366 13.603037 -2.9415636 -8.925375 2.458188 -4.955503 2.1626105 12.630719 22.160837 4.934935 -7.6456375 18.270018 -0.53172266 5.61867 -10.552423 -4.510323 -3.0240018 -1.2213289 -11.030661 0.80185246 -2.1976292 8.174013 -1.4628589 22.190523 11.193043 0.3637898 12.946005 4.9089003 15.114857 -5.3558345 -2.3459063 6.935506 -1.7594994 -5.0437307 1.4929385 -14.977653 1.2189416 14.8157215 -1.5515226 0.21276063 3.4402115 3.2564464 2.1901507 -10.280062 1.5450003 4.4342875 -10.968327 7.7678723 -1.6458727 -4.7381053 -14.520845 15.206909 0.48969293 3.9525356 -11.971287 -6.671248 -3.8053865 8.227526 5.698008 -2.5690348 8.774501 4.718606 15.814625 -8.6544 0.25602663 3.0799677 5.0304995 0.7346592 -0.8729589 -5.462901 6.293895 3.25467 2.8988771 2.4478927 11.349647 2.24036 -15.3205805 -1.7364835 0.8094329 8.102974 -0.41931778 3.0968573 4.660012 9.276386 -9.460874 8.4816885 -3.5306442 -3.9784317 11.842693 -8.58516 -5.5792465 7.745239 12.501294 14.920459 17.312414 5.5720687 -13.188313 -2.2032194 6.915971 -28.7054 18.690527 15.94302 -12.500877 10.679084 8.940374 -3.2804716 -12.112493 14.362782 23.218538 1.0652614 7.6664495 -0.15613909 23.473 10.931143 -12.729794 1.6412385 4.4073505 7.4827046 26.35353 -18.6106 -11.280437 20.820799 -17.88429 2.6365077 9.632364 1.7321086 -15.207627 6.1077685 -3.4761736 8.335504 18.767889 16.155376 27.18547 -4.963644 -23.17114 3.7160244 -9.831497 -6.77338 9.960058 -1.7983636 27.833305 13.859747 -10.618415 5.435035 8.427475 15.081816 5.8877707 -1.314199 -4.1840463 -0.08001794 20.33229 12.8624 -11.931474 -10.441774 -7.3088675 2.4009404 -11.760127 1.1267891 7.6914 1.1424307 0.92019963 -7.0767303 6.4248166 6.5132303 8.184023 14.712824 -0.23992316 3.551625 0.09117832 8.3320055 3.4233422 6.2714243 6.7037616 3.0903103 -3.7455482 0.50944215 7.4852867 13.402409 5.836852 -7.131546 -1.8069243 -0.4057076 0.98293036 6.6086984 -0.9983413 -1.8225951 -4.021641 -11.504888 -3.0663235 3.94487 -6.1892486 -1.4402528 11.6517515 -8.520055 -5.207236 3.8055384 -4.7191315 11.995789 -17.234644 -5.8050895 -12.896225 2.966565 -1.1033428 9.716025 1.8916628 3.5971594 -1.7040861 -1.550602 -1.0557287 0.67741346 18.70322 -0.48694283 -15.071201 -5.5254803 -5.437336 -3.8321004 0.83887124 -3.1602085 9.384992 5.2881193 1.0463018 -7.6001487 -6.235605 4.5178504 8.712631 1.6207016 -6.8251204 6.6436367 7.808714 4.4791617 6.201386 -17.632113 -11.010849 0.37405446 -4.9272165 -9.7203045 1.4804689 -2.5316734 5.497037 -2.3891842 8.691447 -1.5079496 12.6956835 -4.3158517 -4.1867533 -2.0479047 1.5432208 2.7598877 13.563856 21.991001 -3.2075877 -7.925228 9.877795 0.43816346 -4.304899 -1.9873699 -0.65352535 -2.0334542 14.564314 -3.3308315 -5.0670114 -5.2123623 15.738003 8.181272 9.112616 -2.918973 18.74284 -2.7440774 5.7027555 -16.901592 2.2118564 -3.2012353 9.843562 6.654128	(9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside is a sophoroside resulting from the formal condensation of the alcoholic hydroxy group of 17-hydroxyoleic acid with beta-sophorose. It is an (omega-1)-hydroxy fatty acid, a sophoroside and a sophorolipid. It derives from a (9Z)-17-hydroxyoctadec-9-enoic acid. It is a conjugate acid of a (9Z)-17-hydroxyoctadec-9-enoate 17-O-sophoroside.
5352072	-0.5974517 4.186191 -2.4970267 -3.0777972 -1.077362 -6.534913 -8.361642 3.5064592 -2.776308 2.3372087 7.3695006 -8.323113 -1.2636393 13.170461 5.50517 -0.7866331 8.219709 0.9716285 -9.943605 5.983053 -5.3216696 -1.829875 -2.6079838 -5.369213 1.0226058 -0.84939873 -1.3928192 10.454052 -3.0722628 -2.7520127 -0.41147876 -0.7176698 3.860259 4.590533 2.8005915 2.2298727 2.5805757 0.65877455 0.626022 -2.783904 -3.350203 1.6464753 2.1305091 -5.1160145 0.4274796 -2.009811 9.6018715 -5.3989167 1.5785518 6.120957 7.67625 -1.0263209 2.2891562 2.5628695 -3.78297 2.4182262 -6.037719 -3.6161973 -6.3047976 -1.7317735 0.14153278 -3.6115532 -2.6155345 3.6627705 0.07197671 0.5697464 -0.7207457 3.3635304 -0.61041105 3.9336214 1.454246 -0.14267054 -1.1548616 -0.6036623 -1.2790842 -4.5986643 -5.709379 13.870918 7.871311 8.47124 -0.54025555 -5.039386 0.6717054 3.1977413 1.1679744 -3.3829525 1.8264278 -5.302077 13.115655 -5.975407 -0.8761703 -8.3651705 -1.178031 0.3148399 -0.11847882 4.341674 -1.9004427 0.6745794 -5.9050927 0.49091917 -1.3796477 -8.825303 -8.462543 -1.2894822 6.648685 2.5788257 -0.85011834 -5.1958404 0.42688987 0.1632146 -4.14007 -2.2725356 -1.6507668 -0.8242049 11.229879 -6.70166 0.8032136 -0.9099491 5.6490192 8.186297 2.1977828 0.66166586 -5.683067 -1.5896465 9.602961 -8.353801 6.4004645 6.132287 -3.3788764 3.175967 3.8301117 2.398888 -11.100957 3.531331 12.157467 5.686475 -0.6287867 -3.9110565 2.2196124 9.249318 -2.6581998 -2.3811827 -0.28300524 6.979702 11.273507 -4.2426877 -2.4624128 4.021292 -6.631409 0.9808091 8.494414 -4.1624007 -14.796053 2.6595724 -4.4078064 0.43938518 4.7009516 1.4688823 0.8939048 -9.331124 -3.6935248 0.56341016 -5.7898765 -4.4434943 5.993802 -5.6718993 13.608992 5.469456 -2.3942614 -6.0313 -2.4077566 1.9637251 8.009548 -2.273357 1.4152777 -1.8393873 2.29331 2.064929 -6.075904 3.6678262 6.5584035 -1.2591022 -8.834149 -2.306133 4.904062 -2.7247648 -4.9215827 4.246153 -1.6259758 2.9044049 7.5150614 -1.0613372 1.7953129 -1.3055185 -8.494747 -0.6033412 3.1575766 -2.0676801 -1.9519542 0.5742436 5.0566716 -9.206517 1.833803 3.3087027 0.5607248 2.1942358 1.1665144 -2.6600156 3.9182825 4.580749 -0.75242734 5.7882414 -0.18368782 1.7590796 4.9735327 2.1999545 -0.31558 2.352186 -4.039287 -2.9955099 4.7006598 -11.161678 -5.0403075 -5.8996625 -5.684123 -2.377669 6.132883 -5.2424006 0.8708569 -4.091155 2.1920004 6.944572 4.9150143 -0.6533828 -3.2304945 0.0028687268 -2.691646 1.363454 0.05772154 -3.7781222 -1.1516333 -9.65308 -8.704594 0.4917092 -0.8520625 -2.1729913 4.568931 0.34815466 -5.0446534 1.4556599 3.7337942 7.9954686 6.37232 0.21185346 -4.7570276 1.9040471 5.0231056 -7.8686757 1.2769463 -8.666031 -2.6041949 -2.8329504 -7.5925007 4.450865 -9.940927 -1.4824524 -2.7185402 0.39452127 3.498829 8.388347 4.405329 -4.855863 -1.2565227 12.338711 11.706278 -4.3300037 2.685215 3.88971 -1.1278112 -4.002649 -11.8185425 -7.3271036 -7.233994 7.017919 4.5923414 -6.33082 2.1767545 -1.4598006 7.8188252 2.098649 0.595782 -0.20746267 9.263027 -2.2207334 2.4502487 -6.158694 2.2556825 -2.6257765 0.6528666 5.756434	O-demethylbuchenavianine is a piperidine alkaloid that consists of 5,7-dihydroxyflavone attached to a 1-methylpiperindin-2-yl moiety at position 8. It is a flavonoid alkaloid isolated from Buchenavia capitata, and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a piperidine alkaloid and a dihydroxyflavone.
520194	1.436118 1.3551147 -1.846352 -0.35334545 -2.3616443 0.2516488 -2.0995638 0.59641546 -1.2623445 1.7828178 1.2627096 -1.3219829 0.63263863 1.7532609 0.25267202 0.14210759 2.183716 -0.21537785 -1.285925 1.6358413 -2.5882952 -1.5068014 -2.8096123 -1.4532201 -1.7212439 0.35009286 0.38735014 3.0956283 -0.63358855 -1.6435739 -0.022710152 -0.1545456 1.1523569 2.1391454 2.067201 -0.0007775128 0.2615408 -0.23610069 0.1432193 0.5029876 -0.8321992 1.6467793 2.4597492 -0.59986234 -0.14538875 -0.13221511 1.3718183 -1.2742333 -1.4389386 0.769898 2.3764718 -1.5495849 0.8512963 0.8921776 0.5273663 1.4814777 0.21630833 0.30193606 -1.597321 -0.10719609 1.8897202 -0.60667425 -0.2946206 2.6436741 -1.7374778 1.0010903 0.33581594 1.5032109 0.30476034 -0.093391426 0.41845828 2.3576035 -1.7608874 -1.9225838 0.81125724 -1.3154559 -0.81174445 2.1890383 2.6336148 1.8075569 -1.4215837 -1.616072 -0.01782362 2.8157544 1.9693811 -2.0570128 0.86691916 -1.8436154 4.7516108 -1.6413913 -0.19770887 -0.5553997 -0.72163343 1.9953805 -1.6751945 2.8159845 -0.2109617 -1.4609107 -2.0181096 -0.42999345 0.40281597 -3.378086 -2.9688601 -1.2154018 1.9446512 -0.10536282 -1.1176786 -1.7668326 -1.2803949 1.965411 -0.98772705 -0.21400014 -0.8981091 0.48866212 2.2847483 -1.8503804 0.4365453 -0.094454795 2.254691 2.6152153 -0.39864558 0.08899295 -1.6817465 -0.992184 2.4693766 -3.0540814 3.911649 1.5313962 0.3355863 3.1315694 2.4583855 1.2068617 -5.0370474 2.6395988 4.246801 0.8111074 1.3843865 0.17074935 2.8891184 3.3205252 -0.2602204 -0.9043304 0.2602351 3.2595623 1.0355744 -2.3404732 -1.3151577 1.9218487 -1.1701962 0.60578996 -1.4463112 -0.30185205 -3.4125292 0.16720791 0.65510917 -2.1535997 2.5116699 0.96065485 1.1643026 -1.9171587 -1.9779282 0.13560931 -3.5126877 -1.319071 -0.70090926 -2.4557478 1.9853542 1.6321445 -2.0261443 -1.086927 -1.2388465 0.5274287 1.3275291 0.0937043 0.32536 -0.51109993 -0.52714086 3.0809927 -0.42299032 0.5760518 1.1497335 0.5798871 -1.9888992 0.2958597 2.3282833 -1.1486478 -1.5829623 1.2998736 -0.7831982 0.43233356 2.8748674 2.2867289 2.2293005 -1.3661245 -1.5001901 0.19316156 1.8000835 -0.5197397 -0.09246418 0.5619773 1.0899396 -1.9113486 1.7760581 2.8139846 0.047865223 1.5994664 1.2400627 -0.5538838 0.17952639 3.0310764 0.6092145 0.5980098 -0.10185445 -0.061756596 3.2593846 0.58278024 -0.18299186 -1.7702867 -1.0335453 0.63533854 2.659968 -0.79947126 -1.9515352 -1.526643 -1.2883286 -1.1771872 0.42575482 -0.65478 -0.7200881 0.4783817 -1.3177102 0.28419656 0.96841675 -1.6824304 1.4053879 1.6339822 -0.18455935 0.5303731 0.9703361 -1.6630249 -0.069375105 -1.9686676 -1.9103351 0.58656204 -2.272806 -1.3360009 1.9600061 1.5316167 -1.465958 -0.4806826 1.5927877 1.3027046 1.6513579 0.61177975 -1.2833748 1.7116935 2.155194 -2.4134297 0.9997066 -1.734531 -2.8678916 -0.1879642 -2.9624076 0.46188647 -3.68368 -0.61778355 -0.27521884 -0.1149897 2.2511613 0.9538246 0.21197926 0.17280382 -0.434748 2.8440711 1.2209479 -3.4071403 -0.6000544 0.4013298 -0.9246161 -1.408994 -3.9427052 -0.75731176 -1.723877 0.80647635 1.3199905 -3.1915355 -1.3065623 -0.029026061 1.2331843 0.32031816 1.2171967 -0.4994922 2.5089018 0.15325376 -0.49276167 -2.9503162 1.0595351 -1.150368 -0.5475658 1.4873002	6-acetyl-1,2,3,4-tetrahydropyridine is a tetrahydropyridine bearing an acetyl group in the 6 position. It is the tautomer of CHEBI:59533 It is a tautomer of a 6-acetyl-2,3,4,5-tetrahydropyridine.
31244	-1.3247647 2.8732963 -0.90433514 -0.86653554 0.2994435 -3.3313713 -3.2027783 0.9494474 -2.811326 1.3342905 4.7743783 -3.6488385 1.6730044 5.376626 2.1658978 -1.0311477 1.6291422 0.63959134 -4.8270063 2.7589715 -1.9195614 -0.78071076 0.30973577 -3.1422632 -1.1622609 -1.1005094 -0.21030325 4.753665 -1.35619 -1.5593312 0.4671421 -0.7439393 1.6926663 1.6091264 1.2442188 3.1206255 1.5721865 0.88755167 0.16554388 0.082919426 -0.51670563 1.2563874 0.4263929 -2.478335 0.106158525 -1.7561705 4.16514 -2.5852315 -0.06121157 0.79990375 3.617832 -0.308467 1.4588585 1.0327538 -0.8619168 -0.08033338 -2.4003212 -2.4716582 -1.9521326 0.027517825 -1.2133614 0.5195236 -1.4040265 1.4372277 -0.5607529 0.8285458 -0.06390945 -0.13278806 0.63729084 -0.38209087 0.5862224 0.7754186 -0.28713 1.2734823 -1.0517447 -0.7003467 -3.5454895 3.7565143 2.9833252 3.9528873 0.5753003 -2.4260435 0.51431924 -0.64399153 -0.6105298 -1.1490008 -1.0483782 -2.0586042 3.644972 -1.4116253 -1.3062996 -2.4325922 1.0110927 0.55427295 0.73037684 -0.014763087 1.0184016 -0.4582417 -2.389845 -0.40744573 -0.71098614 -2.1697216 -2.4590406 -1.5128963 0.8162066 1.4175997 0.15987103 -3.8737001 1.6142318 0.7567826 -1.8837677 -2.2509441 -3.088026 -1.6614228 2.417705 -1.0953029 1.9700558 1.2957035 0.36883503 1.702714 1.0967983 -0.19301327 -1.2023239 -0.72577846 3.7698188 -4.172672 2.6499064 2.2371376 -0.7974745 0.06755137 1.7504753 0.51453876 -3.4100883 0.19731246 1.9155024 1.9624082 -0.9254417 -2.4337175 0.79828197 2.6331935 -0.5448217 0.4976078 -0.6717509 1.321286 4.359371 -3.381215 -0.6749843 0.904469 -2.2130125 0.6412531 4.133839 -2.0746002 -5.630342 0.8432721 -0.3621015 0.75229955 1.2698257 -0.55244774 1.513893 -3.4092064 -1.6683562 0.76369315 -0.6685618 -0.98654026 4.219099 -0.78464425 3.7148829 2.915717 -1.8730714 -1.8581821 0.6003524 0.93303156 2.3437262 -0.6236141 1.143935 -1.759543 1.9656894 -0.5229309 -2.4817915 -0.17560789 3.0496948 -0.29229844 -3.0097322 -1.513386 1.4815679 -0.96602285 -3.5857484 0.26057893 -0.75993407 -0.5634403 2.782036 -1.1924744 1.011858 -0.7136061 -1.6970137 -0.2971452 1.9508948 -1.0186609 0.23100647 0.26054528 0.35193074 -3.4282074 0.99212086 1.161038 1.2006502 1.1348739 -0.35807803 -0.26807612 3.714469 1.441876 -1.2226201 2.7039335 1.5685189 -0.54078555 1.7365855 -0.11294245 -0.29387707 1.2186548 0.3220581 -1.9595474 1.5159907 -3.150132 -3.9256313 -0.70532805 -2.415134 0.6695462 2.8582304 -0.8242846 0.054223757 -1.3774863 1.0275112 4.6373224 0.691548 -1.5771245 -0.9171457 -0.36758086 -1.8735899 -0.72198594 -0.37077492 -0.5542902 -0.46253008 -1.7263426 -0.18544666 -0.5539571 -0.25398555 -0.459699 0.6641565 0.48013613 -2.0367458 1.6680102 -0.22890297 2.3936682 2.6448944 -0.463555 -1.7505933 -0.69585705 1.4894401 -2.1425793 0.258654 -2.2136824 -1.1510395 -2.3257244 -2.8987894 0.47265315 -3.4158425 -0.030865066 -0.35242522 0.70803386 0.45125005 2.057227 0.7141233 -1.7655122 0.5155553 3.0159118 3.791736 -1.6363745 2.4678583 3.2764683 1.4822721 0.053875472 -4.9657593 -3.2070494 -3.8162858 4.05946 2.0535803 -1.5725763 2.5677307 -0.52662534 2.233585 0.4185642 0.18380508 1.0081058 3.5730143 -0.8052394 0.9726269 -1.1414368 -0.16972438 0.02948314 0.6432036 2.505151	P-methoxybenzaldehyde is a member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. It has a role as an insect repellent, a human urinary metabolite, a plant metabolite and a bacterial metabolite.
11199009	-0.7080306 4.5828185 -3.3199265 -1.7700744 -1.0211304 -4.641543 -4.255491 2.1001709 -1.5484875 4.1920457 3.5608535 -5.0647583 0.32484946 7.8065104 4.0483155 -2.0283477 7.4194264 0.80600214 -9.579543 3.0641654 -3.23505 -6.5729966 -3.3950188 -4.6838055 -3.0515552 0.79544985 -0.09769805 11.80488 -2.2953095 -6.3327436 -2.069201 -1.094571 1.661578 3.5988822 5.505177 2.9452226 0.07810481 5.752355 -2.0071056 1.171756 -2.2666252 2.3476255 5.549574 -5.407646 -4.428805 -2.1006043 3.8972347 0.022964772 0.14944112 5.2268105 5.061165 -1.9446372 5.09439 3.2023153 0.674271 0.92195964 -2.121358 -1.9216887 -3.3328729 -1.5286086 1.4360235 -2.521804 0.42573342 6.405691 -3.437049 1.14092 -0.37845153 1.6732056 1.3876247 -0.92341304 -1.3867704 4.6162825 -6.168979 -0.62446535 0.9646256 -2.4619594 -4.0010853 6.5109825 4.5519238 6.253222 -0.88153976 -1.8120797 0.3326339 5.030499 -0.25817662 -2.439405 4.7432666 -3.7809076 8.3127 -3.7567677 -0.084568426 -0.48621982 -0.070398614 1.1527851 -0.7314541 2.581328 -0.48883748 0.92745054 -5.3897996 -2.413539 0.1615376 -6.3765182 -7.268942 -2.9536586 3.5293639 2.3753748 -0.83668727 -6.795546 -0.54151946 6.7382708 -2.7182748 -1.9014404 -4.7105074 -2.9130542 6.039963 -6.0199766 4.8941593 1.2792008 2.7894506 9.702749 1.9262438 1.7157427 -3.729798 0.0398232 6.778925 -10.345353 7.5394497 5.0573406 -0.43701458 7.296627 7.2827578 -0.59450555 -10.525373 3.4316497 9.432208 3.4258127 -0.39021733 -1.2438352 9.570199 9.49895 -6.2175565 -0.17354502 -1.3097893 6.701014 6.782268 -9.803677 -3.9204965 3.5590165 -8.343857 2.805826 1.8885715 -2.1621685 -13.982357 2.6999028 0.6058253 -1.6598749 6.7629814 3.8088994 7.118131 -8.071824 -5.6637125 2.3847582 -3.9664412 -7.299272 -0.5827014 -3.4610908 8.561771 4.9186225 -5.1617265 -0.9383469 -0.8270656 3.7510145 3.2428427 0.74462545 -0.5135311 -5.1202135 2.6046774 5.193698 -4.398909 -3.0120234 5.9245505 -0.15248759 -5.7804995 -0.54394096 6.1118894 -0.7078424 -8.440782 4.4168086 -0.21490204 1.5778458 9.576568 3.9478493 1.1429698 -3.3705666 -1.8111678 0.031070992 5.932517 0.25800028 0.35050702 0.27698758 0.44120714 -5.8628964 4.0934215 5.240655 -1.1882266 0.8877929 3.058868 -0.79542977 4.800634 4.790064 -1.0275176 6.0253797 0.36874607 -5.5941496 6.678195 0.38341153 -3.095323 -0.38969705 0.46673083 -0.9958578 2.6897326 -2.7793956 -5.5850267 0.036691397 -7.687605 -0.44783217 1.0144264 0.32195485 0.86331546 0.29048112 0.27719358 3.2093081 1.3129953 -4.6042953 -0.63083637 1.1276525 2.5156236 -0.7888627 -1.1918538 -4.5161686 0.5560018 -1.4436201 -4.2375255 0.48706767 -2.2888467 -3.5170171 1.9094383 2.4795382 -3.3849068 1.042666 3.9248078 3.6371834 -0.88366485 1.3742082 -3.2910466 2.3576224 6.104587 -5.8975887 0.39877376 -4.748686 -3.5342178 -3.83079 -6.6581254 1.1092048 -6.2202663 0.021645546 0.59308666 -0.39215812 3.103389 -1.0998256 -1.0039444 -1.2389833 1.1705116 9.634496 7.52982 -2.6652043 0.5339444 2.3626916 -2.100131 -4.136727 -9.147992 -4.357416 -3.349745 2.7905688 2.450872 -6.541006 -1.4994764 -0.8339977 9.079523 0.85977614 5.1240273 0.3739834 9.602353 -0.8204805 -1.2062128 -8.227754 2.6873407 -0.13511625 2.9862695 5.7676234	Suaveolindole is a terpenoid indole alkaloid that is 1H-indole substituted by cyclohexylmethyl ring at position 3 which in turn is substituted by additional methyl groups at positions 2 and 3, a propan-2-ylidene group at position 6 and a 2-carboxyethyl group at position 1. Isolated from Greenwayodendron suaveolens, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a terpenoid indole alkaloid, a sesquiterpenoid and a monocarboxylic acid.
1034	1.2257531 3.8358274 -0.0226546 -0.63807344 -0.03955689 -3.6415427 0.83654916 2.269057 -0.11169815 1.770811 2.669523 -2.3947873 -0.099779546 0.4557959 -0.55344456 -0.9084638 1.6873486 0.36230364 -4.4132686 3.0980692 -2.033043 -3.0050151 -2.3752844 -1.0624943 -2.3781083 0.023960728 -0.04864053 2.123 -1.0682037 -2.0610228 -0.49415588 -0.59840775 -0.028030723 2.1288614 2.9340122 1.6707562 0.18374786 2.9850194 0.2623014 0.67281145 -2.059183 1.7652996 -1.0184859 -1.8525699 -3.325495 0.62340176 0.99576664 0.036123678 -0.6322918 0.9662933 3.432985 -0.15475607 1.1431637 1.8234776 2.626027 -0.6536647 0.0041084588 -0.8996689 -2.1080275 -1.8871193 0.59231275 -2.45872 2.0368135 4.2352223 -0.6327087 1.6932883 0.08294633 -0.19689053 2.0848281 0.7246169 -0.1132825 1.6104494 -4.025351 1.5005955 0.51934695 -0.15690976 -3.1701252 1.8334776 0.22904058 1.0531912 -0.55859566 -1.417072 -1.2079688 0.83781564 -0.057860427 -0.46235812 2.3216486 1.0855583 3.0791583 -1.1325339 -0.3789062 0.6401404 0.90556973 0.7767384 -1.2208333 0.7919806 3.6058383 -1.0887775 1.9678586 -0.7793298 2.3709183 0.84974587 -2.7064128 -1.2077059 -2.108953 -0.8173611 0.20317599 -1.1902816 0.89394903 3.6618218 -2.096303 -1.2350035 -1.75697 0.32111883 1.2742614 0.44461793 0.11704392 0.46689367 0.8988284 0.97346437 2.3992639 0.17177421 -4.25451 0.0067466535 1.0412611 -2.8578994 3.9207966 3.324595 0.46428525 3.1316063 2.643293 0.9429294 -3.5717564 3.6310203 4.14003 0.23928697 2.8825161 0.6476349 4.7959733 2.3099008 -0.4802835 0.4182844 -1.6297085 1.2109638 3.9406323 -4.299459 -1.0266423 3.6674223 -2.1898637 1.7642782 1.878454 0.7486659 -4.3736253 -0.44587463 -0.35649335 1.5684919 3.7411087 3.2671955 4.4637275 -1.7773108 -3.2635732 0.46037322 -3.7454946 -1.3638111 0.5018466 -1.936782 5.248366 1.6087147 -3.6918979 0.40807387 2.3820748 3.5292034 2.085324 0.5687398 -1.0033169 -0.5051122 4.691621 2.386782 0.42296976 -0.82507414 -0.19868755 -0.27641228 -2.1418617 0.39674836 2.237916 0.3946885 -0.16640753 0.0183992 0.15936261 -0.21978372 1.8592349 3.2938538 2.195602 -1.0775445 -0.39867613 0.6315497 3.0325148 0.780742 -1.8198255 -0.124981105 -3.2349007 -1.2899209 2.4017441 2.405011 1.069816 0.7887789 0.6081586 1.2460797 1.7793319 3.82084 -0.012944102 -0.14583874 0.3583327 -0.9659073 0.79856217 0.41393796 -1.9085634 0.348316 3.395996 0.15457024 -2.1011825 0.53728455 -1.6215184 2.4499571 -2.664384 -0.81901807 -1.2416859 1.5123912 -1.5010623 -0.541583 1.5040336 1.7842883 -1.6365628 -0.5550174 -0.75820196 0.48421955 2.661143 -1.6683426 -2.171317 -1.2481902 0.3978262 0.94328296 0.21566415 -0.26449895 1.6950958 -1.4203299 -0.7752752 -0.46868494 0.05133075 -0.21503153 1.6511371 0.2648319 -0.89622 -0.5868679 0.5000434 0.6545119 0.112088986 -2.052547 -0.4066885 0.001142621 -0.13846916 -1.6304896 -0.22933742 -0.7772169 1.8399523 -0.4850965 0.8484442 -1.1136401 0.71249783 -1.6795633 -0.18079324 0.63505995 2.1938381 -1.5648597 2.3280492 2.0355852 -1.4665505 -3.5157917 0.3827409 0.113324985 0.3958109 -1.1176763 -1.7323967 0.088552386 1.1184111 -1.4852467 2.0631726 -1.6946363 0.64753383 -0.54006356 2.212754 -1.8432524 1.7799021 -1.3570154 0.3043784 -2.4158096 -0.86154306 0.82378113 1.6796181 2.5858269	Propanoyl phosphate is the phosphate ester of propanoic acid. It has a role as an Escherichia coli metabolite. It derives from a propionic acid. It is a conjugate acid of a propanoyl phosphate(2-).
14275341	3.9539616 8.271553 4.4182305 -12.234903 1.5633006 -8.381767 -5.889038 8.500398 -8.681512 6.1347785 10.447127 -11.956109 2.9836626 -5.4918866 -2.9982777 -6.6310763 -0.025786605 9.984657 -15.474352 -0.9264674 -7.3605475 -4.2915163 1.5873544 -19.780659 -4.0196633 10.505651 0.73749614 14.358522 -9.597469 -9.380445 1.9860328 -8.970597 -3.1183693 8.818596 12.527049 9.194013 -7.787879 21.819635 -2.3933184 11.262976 -3.636275 -13.782925 -1.5187703 -5.5632453 -16.13921 -0.056106277 -4.120793 6.748393 -2.0798862 11.251425 12.050133 6.5588865 9.611279 8.720866 7.3621626 -11.641562 2.44453 -2.1113427 -0.018366382 -5.1389937 -3.1578708 -17.137398 1.3689846 20.442749 8.678102 1.7413586 0.20285094 -2.3891907 7.703765 -3.4881191 -0.2434273 -1.7668872 -8.212424 9.240873 -4.183364 0.785393 -3.2934852 10.921406 3.1453846 3.0676541 -10.961941 -2.3560987 0.46276933 11.714967 4.1632442 -0.07273859 5.569711 6.04619 20.313017 -10.990912 4.806127 9.497106 9.5781555 -1.6455967 0.7425565 -1.8967448 3.7207346 -0.29605934 9.1659355 10.522151 8.785627 6.503864 -8.468387 -1.6780322 -15.256288 8.012591 2.6978574 1.3023566 5.487154 14.662097 -6.9974647 7.6441894 -13.960462 -3.413574 1.4480605 0.19303769 -4.5959525 7.0513344 10.071821 14.356759 18.93387 5.148903 -8.665227 -1.5859355 7.363643 -25.124918 12.579518 18.747343 1.9866338 11.925264 18.378418 -10.871686 -7.022151 7.9659386 12.8564005 -3.6888318 6.3829007 5.3927064 22.235302 1.6174234 -11.5429735 1.6708634 0.29436207 7.409971 18.171957 -25.518894 -7.8622074 17.666191 -13.974418 2.4961996 4.4820967 0.3908269 -12.19216 4.452924 -7.9078507 5.881593 9.801944 17.337729 25.460861 -2.620847 -18.242596 3.77938 -8.893192 -12.216751 12.251407 1.2970808 10.662248 15.440079 -9.03594 12.835743 7.8906136 14.198633 -2.6572256 2.6884875 -4.482583 -0.808252 22.620733 8.915763 -19.763464 -19.89085 2.1071513 2.073794 -8.208218 3.0228987 11.439357 7.1970654 -3.547576 1.7799371 8.477765 13.859392 3.5136356 21.812132 -3.342531 -0.8939095 -0.2512814 1.9043442 4.1130896 11.552296 8.226259 3.4797683 -10.766346 -1.1153234 5.8769393 6.3200455 3.4295926 -11.552308 1.5321168 0.27890068 0.4769066 2.3845496 -7.9718704 -0.8994954 8.835727 -15.371809 0.6862532 -1.6618915 -10.134473 -4.37946 15.79303 -5.5254283 -5.7191815 11.378767 -9.683671 9.338906 -29.826439 4.708531 -8.787414 1.5972098 -10.71147 10.885984 2.8637753 3.8598 -8.602001 -9.443006 2.4130304 1.9584875 19.885807 -0.17552634 -8.914306 -0.022202618 -1.9292792 -4.1768913 5.617142 -4.2399626 4.953127 5.3142157 3.440116 -3.3180904 -6.579684 13.688562 10.661683 -1.6671137 -2.8278086 1.4960563 3.9698002 -5.7970977 11.072368 -12.204786 -10.717748 -6.6169996 3.4052548 -10.049772 -0.66004723 -7.1435246 9.826155 -0.10176924 1.0442784 -9.478586 12.609071 -5.9763093 -8.432328 -6.18696 2.6608114 4.598624 2.2002926 20.140797 -6.8240824 -7.5492787 12.145155 -6.658648 -9.09123 -0.03654951 -5.341629 -3.5355487 14.337417 7.9304824 3.2184818 -4.6850343 10.932818 9.384535 13.8819 4.1268477 11.080048 -1.1813003 7.1263742 -11.995243 8.622012 -0.93166935 6.2514434 8.739324	1-myristoyl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol that has myristoyl and oleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol, a 1-myristoyl-2-oleoylglycerol and a tetradecanoate ester. It is an enantiomer of a 2-oleoyl-3-myristoyl-sn-glycerol.
56927982	-6.067643 11.450375 5.7581053 -0.60648394 1.5324776 -36.826794 4.1484723 0.076161295 20.873686 8.507403 1.557758 -9.77651 -16.323654 10.384781 10.382306 -6.645735 7.9075623 -15.708943 -42.32318 20.519316 -11.932431 -26.629827 -19.455835 -9.555254 -14.654553 2.5646315 4.7147717 11.699571 0.3516506 -10.58756 3.1480525 -3.5246744 4.9188867 16.862741 27.755888 1.9063041 -9.895714 19.118889 4.1296163 -0.5945837 -18.269674 8.326631 -2.1741154 3.1359873 -7.0356116 -0.115602985 -0.08384462 11.239647 -3.1152506 37.486893 12.825221 -4.1163244 19.172573 5.323567 25.775501 1.2299361 -8.5053425 17.833534 -7.0738735 -5.4426413 9.4237795 -12.474024 1.9963881 9.257952 -13.396198 0.93793714 9.034944 6.575144 0.013211282 -11.957771 2.8821747 6.6620646 -17.865967 7.0677524 -0.90339065 -12.5277195 -31.565498 20.76506 0.72506934 6.252142 -15.527621 -13.596124 -10.239723 6.181835 9.519908 -5.0283556 13.189036 5.7838535 15.284183 -5.3201494 -2.3895075 -0.2562315 -1.946213 8.189421 -3.5126274 -7.835126 18.126621 2.8304102 -0.36807162 -5.3210144 14.449919 -0.6169934 -25.48306 -0.16950956 14.893212 6.4745398 -3.7461343 0.61971074 3.7260256 9.558129 -16.436075 10.488887 6.443554 -3.928456 24.790712 -15.397209 -6.6151104 10.58247 16.512102 16.65996 17.169996 5.7651467 -20.582977 -8.788604 13.7155 -33.233715 30.378687 13.419483 -20.668182 14.967552 1.1019813 7.1833243 -21.867445 30.462751 35.71436 7.1215315 10.576944 -6.836457 27.916391 23.918089 -14.79779 -0.7998739 5.7985363 7.4231987 40.35229 -13.85922 -14.256175 29.214285 -21.064718 2.8663077 15.857165 5.418615 -14.720357 5.7178507 0.8571173 10.113406 31.92834 16.78641 34.94662 -6.7366667 -32.15912 1.2502067 -17.634298 0.30997202 10.248754 -5.473732 48.130024 13.458787 -21.143103 -0.7904966 15.775733 20.195194 15.744889 -3.7303257 -6.0233135 1.4164774 25.829308 24.458574 -5.625975 -4.2687397 -18.182705 6.8214536 -17.538647 1.1158869 2.8954122 -4.0974345 4.784411 -13.451829 6.889909 -1.2047576 12.9330635 10.482005 6.3053384 12.572561 1.4646839 10.985324 5.2023983 2.3998065 3.0767412 3.7278454 -1.0196662 -5.877561 11.2399845 24.329666 9.792676 -0.2803511 -3.3425896 1.1971798 -0.42168692 15.138126 2.0329554 -4.936205 -13.265133 -6.173935 -7.6985407 15.014537 -4.035156 -1.5027988 7.6512165 -10.231302 -5.334569 -0.26169428 -4.1582985 17.176775 -7.2379556 -17.414503 -16.733496 7.838832 7.931678 10.09795 -0.1813648 6.6751585 4.142961 2.811311 -3.8804088 2.7930615 19.426617 -1.583546 -26.282572 -11.328291 -4.872 -2.0187142 -0.53805846 -4.4501476 13.030173 4.224561 5.1683364 -13.805572 -5.998761 -3.872105 5.771407 7.0341473 -9.950517 9.679516 8.727857 13.893799 0.38297355 -25.563148 -10.72011 5.8171864 -10.672843 -12.14422 5.295924 -2.3863537 3.3943071 -8.77215 11.908296 11.240099 17.210623 -2.8746219 2.0990787 -0.12455154 2.725481 4.2934237 27.923717 23.501072 -3.1459925 -12.595346 14.583256 10.430002 -1.481482 -4.9732246 3.8016453 2.9451184 19.543951 -17.503094 -7.7624917 -6.6737943 22.885193 6.3751316 12.40844 -12.846341 31.427448 -3.7737498 7.2254596 -26.706713 -5.5244412 -6.2726655 16.599337 7.587198	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp is an amino tetrasaccharide comprised of two N-acetylated glucosamine residues, of which one is sulfated on O-6, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite. It is an organic molecular entity and an amino tetrasaccharide.
25202989	-0.09841393 13.161509 10.701408 -4.1074247 -2.6410794 -27.235218 0.88968486 -1.961773 18.457232 6.236412 1.9479955 -7.92829 -11.408012 11.701558 5.748338 -3.3170974 12.400554 -9.351726 -35.911663 15.852431 -5.220655 -24.508648 -17.32004 -5.7894263 -14.782685 5.7626133 3.1934633 12.180845 1.658982 -9.158562 3.3333323 -5.012549 4.105282 12.104341 24.91421 -2.0246673 -8.09344 16.684935 0.49646264 -2.3518891 -16.56903 5.898195 2.806701 -2.2740703 -4.7412376 -0.13822407 -3.3443494 11.095525 -3.1949828 25.288282 9.490181 -5.948105 12.067109 1.5248562 15.920056 5.379307 -8.49769 15.160622 -5.31602 -3.9765103 8.832868 -12.228336 0.640549 14.951011 -5.4709907 -4.180044 4.131845 5.7395887 -0.103042096 -12.769056 -2.1762037 6.0806856 -12.563908 6.1255007 4.36806 -6.800302 -16.801584 19.73364 -3.2606568 3.6812541 -7.7382646 -9.361171 -6.8698616 2.9345663 3.5881991 -2.8989263 15.298663 4.556626 14.115401 -4.687504 2.5741525 -0.77355635 -0.9922322 1.884599 -0.88251877 -1.9385929 12.699959 7.557325 -2.5430124 -4.1939163 14.333293 -1.4960107 -19.940268 -0.06941891 12.089037 8.133378 3.3558416 1.9746733 2.8395023 8.692578 -8.615016 9.937947 9.428931 -5.113947 25.82952 -13.425106 -7.728823 2.0967853 14.18803 12.712432 13.303862 4.5586324 -21.123444 -4.235695 9.037363 -29.319109 17.793852 12.680228 -13.598223 14.138498 -2.552697 6.8562784 -17.107338 20.7537 34.49808 7.251728 10.14265 -2.6110308 25.757374 18.44644 -11.4859 2.8420994 6.5486145 3.8851886 29.984827 -14.596631 -14.597765 22.718147 -16.586426 3.4438448 10.700577 8.465655 -17.124115 5.4136415 1.100824 12.454075 25.984356 17.16997 27.564064 -6.7931156 -22.2227 -0.5171392 -11.684391 -4.9890847 4.338002 -2.1864808 43.432312 8.238902 -15.8086405 1.4503522 12.3453045 16.348354 11.621524 -6.787236 -7.2917414 1.775545 19.839231 15.387736 -4.6790032 -0.50468373 -17.3307 0.71019036 -16.55789 2.1364071 4.0750985 -2.3357856 5.1958556 -8.782663 5.012905 -2.2983143 11.859027 9.796906 1.71139 8.433019 3.786115 11.141964 8.409349 0.43295765 3.7751298 3.1526256 1.4077119 0.9084818 8.3539505 19.424181 9.408953 -4.173259 -0.019033022 -0.034024082 1.9840689 13.328928 3.356441 -3.1821623 -13.097072 -10.804256 -6.710403 8.14086 -5.060825 3.5266185 12.318791 -6.3177023 -1.6246494 -5.514037 -1.2817042 16.427368 -6.9112234 -15.077284 -14.145212 5.3331084 8.066674 5.9654613 3.4305768 2.2884724 5.232234 4.8228073 -5.9540157 -2.8065758 15.663011 1.997356 -22.497377 -10.710295 -3.9595864 -3.0651906 -6.707269 -0.78977406 12.656562 0.99315697 -1.5802664 -8.382148 -3.8716776 -2.8867633 3.8387992 4.5023284 -10.951386 7.4786487 12.078046 11.947596 -1.724719 -19.837513 -10.119094 5.770133 -13.29108 -8.277851 6.49115 1.2100859 5.3541656 -8.642811 9.892485 3.9018862 9.329575 -6.070485 3.0457294 2.718339 -2.070229 3.4543495 23.582407 24.610392 -0.39832783 -6.3258033 6.7611613 9.34226 0.8040237 -6.3232574 -3.124848 -0.38893455 12.907775 -12.680201 -11.753503 -5.6218987 17.823328 8.057556 7.5709867 -10.037712 31.497572 0.41192493 4.498457 -23.633165 -1.1626028 -6.3617806 16.206953 9.427	1,6-kestotetraose is a branched tetrasaccharide that consists of sucrose having two additional beta-fructosyl residues attached to the fructose at positions 1 and 6. It derives from a sucrose.
9966	-2.1339085 3.927459 -2.3311236 0.0042351447 1.122992 -3.7741632 -5.8415127 0.45867044 -2.9353893 3.2208536 3.8848267 -2.4916356 -1.006046 4.794513 -0.74691087 1.1675096 4.4835567 -1.2597766 -6.0079837 4.2354155 -6.7548647 -0.5203707 2.4558656 -5.0071006 -1.5281198 -1.0322534 0.34587127 3.4441102 0.7095949 -1.5974802 -2.5320482 1.1240562 3.1930857 4.2704687 -1.4928515 3.0641007 6.6372876 0.7215887 -1.1264303 0.660685 -3.0298233 1.2327435 0.731204 -2.3603177 -3.8403082 -2.408151 4.7266335 -2.6082902 -0.5916324 0.4584483 4.1433263 3.5616176 3.2405033 -0.29056188 -1.1317393 1.2811542 -0.67642117 -5.000412 -2.5625927 -1.1324072 2.5433276 -0.12854224 0.5428497 -0.07208681 -0.82262826 2.0085716 1.5544862 0.30771577 1.5632561 1.6807623 -1.0846033 3.2373145 0.1339682 1.0484397 -2.4398627 -2.5718107 -1.000432 1.3976629 5.7493725 0.4637605 4.7629814 -2.5335438 0.18420099 -1.0776602 1.4830316 -3.041287 0.78927517 0.6354161 5.155376 0.5900621 -4.0053425 -6.889121 1.3541158 1.427381 0.6308602 0.9256478 2.8341484 -1.5945827 -4.532972 1.4888518 0.29156637 -1.3749766 -0.05855213 -1.5107865 -0.70443404 2.6788955 -0.7173332 1.2196672 0.831702 2.7905433 -2.8692958 -1.8095409 -0.96311086 -2.5989194 0.09760916 -3.0398736 -1.0286607 1.7861968 -0.12663676 1.8625278 2.266968 -3.4839437 -3.808825 -2.4666784 1.5543262 -2.7853973 4.8172393 5.167726 0.46272132 2.9557793 3.574166 -0.9663395 -7.3316665 3.5178947 3.5081267 3.8430257 -1.3149555 -3.5145795 1.0901271 1.7041155 -0.78019285 1.6191988 2.5421681 4.749794 6.829277 -7.7581434 -2.8155882 3.5225022 -4.296248 2.8410718 2.7381027 -5.788691 -3.504429 3.4738433 -1.0944407 -1.4544637 3.4729037 2.48869 0.8060391 -2.843166 0.59803355 -1.275574 -1.527216 -0.5724183 -0.5645938 -2.4399087 7.6034846 0.05995719 -3.1801941 -2.7435708 -1.0335245 -0.96437585 6.2347317 -0.03049799 5.204776 -4.320788 5.7707005 0.6616734 -2.9036036 1.495583 7.5685368 0.21994218 -2.614668 -1.497186 4.768301 0.6857329 -5.8993354 0.95582855 1.5837505 1.7748505 8.483552 0.45167524 0.27060276 -4.5204663 -2.3109798 -1.2481847 2.9558525 -0.6984534 -2.0413666 2.1173115 0.32294437 -2.6470237 0.4197113 2.0909355 -0.48017237 2.0165298 -0.7817677 -2.6413815 4.8216267 2.8896272 -2.132831 4.300339 1.0305002 2.2966104 5.53177 2.304188 -3.6324408 2.428491 -2.5923114 -2.394401 3.3797708 -3.9660172 -5.907632 -3.7429976 -4.462469 -0.43575048 1.5464289 1.0850445 1.9898412 -0.87078816 3.125484 9.510599 0.9935995 -2.0752392 -0.9868436 2.1341712 -2.1385584 2.4159684 0.8047957 -1.1615559 0.40246955 -0.977565 -1.6093974 4.529779 -0.87582356 -2.1170506 4.522116 2.5442708 -5.3634787 1.0526054 2.3859015 6.4214306 5.136318 -0.8298621 -5.9573736 0.90489787 2.6084125 -4.446519 1.0613234 -3.1664188 -2.2040458 0.7038877 -2.9642951 0.5833158 -4.723645 -2.8740401 0.90119565 -0.2440394 0.9229417 1.2311494 2.2726915 -0.16195665 3.0526896 4.3028793 9.282491 -3.3653994 1.2093482 2.0561821 -1.2586567 -0.99208534 -6.3578143 -1.766967 -4.773126 3.693074 2.0178497 -1.5179547 -0.16514567 -4.1988072 0.32601917 1.6063415 3.4675915 2.1434073 4.892671 -2.362423 1.895666 -5.1609607 0.6927308 4.1660366 2.6461253 3.7515259	4-trifluoromethylbenzoic acid is a benzoic acid carrying a 4-trifluoromethyl substituent. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.
86289868	0.88887364 3.61144 1.125128 -6.2551966 1.4767184 -5.188884 -0.9305692 5.0526896 -4.18232 2.9879851 2.7763367 -8.328726 -1.0083266 -2.5168097 -1.430368 -3.261728 -1.6147912 3.458681 -7.8891463 1.0040393 -5.4039216 -4.455419 -0.4433174 -11.64215 -2.1360147 6.126196 1.2414182 6.9279304 -4.7777615 -4.6587543 0.7756228 -4.006675 -0.83946145 5.408621 5.585578 5.562718 -4.6723933 12.12519 -2.6824925 6.4586825 -3.3289235 -6.2596273 -0.48831216 -0.7804611 -8.8155575 0.34741548 -2.245317 3.4118857 -0.40149125 7.116077 4.931337 3.5753992 4.4190516 4.2080917 3.6199543 -5.657291 1.9900923 -0.0284058 1.0845634 -3.3309686 -1.2536309 -9.5120735 2.639096 9.828436 4.0610437 0.0823282 0.12976107 -0.9974231 1.719204 -1.5152247 0.4765797 -0.5120343 -3.5363045 5.4801745 -2.3275588 -0.2610005 -0.62533844 5.3145866 1.1455835 1.4405711 -6.4678855 -2.6437438 0.29692227 5.04538 2.63607 -1.7054099 3.0075548 3.3122957 10.0810995 -3.8114102 1.2550519 4.8343697 4.0516095 -0.68324196 0.94918424 -0.6933745 0.012982547 -0.7587211 2.7892506 5.7535224 4.681904 3.9082205 -5.256427 -2.194418 -6.1705465 3.8618736 -0.22197819 3.483483 2.719782 7.1638107 -4.4316916 4.2166715 -6.661552 -1.6274264 1.7846804 -2.3044693 -0.8486266 4.08921 4.0556717 8.402609 8.571669 4.1321354 -7.44286 -0.75917053 1.8672817 -9.926013 6.0548096 9.066993 -1.1429987 3.65807 9.305005 -5.2013392 -3.903925 3.309386 5.8801165 -2.6419494 3.0869467 2.3850613 12.963722 -1.2823428 -7.0223966 0.84132093 0.4263205 4.998129 9.976891 -12.490432 -4.720274 8.908513 -6.489681 2.1905072 3.6483493 -0.9862401 -6.0960746 2.7905152 -4.2094893 3.9255853 6.816021 8.971908 12.177265 0.023022257 -8.617629 1.4275715 -4.5331163 -6.3168173 5.6551447 0.34031102 7.212551 6.8459196 -3.4845772 5.998066 2.8775575 7.1084557 0.34242386 0.16602129 -2.373017 -0.4841832 11.804492 5.3017926 -10.479484 -11.540413 1.0721703 -0.34353733 -5.391038 1.4341629 6.013907 4.077885 -2.1471946 0.72485447 5.2511244 7.5248547 3.7503147 10.705075 -2.7484503 0.2520698 -1.1440623 2.5265992 1.5520912 5.5701594 4.386757 0.71174085 -6.3584814 -0.9236845 3.2701957 4.3030734 1.925343 -7.074264 0.8334636 -0.04099741 0.9957534 1.418903 -1.6329521 0.0038179457 3.5525565 -7.4716635 0.3128258 -1.6287922 -7.1146526 -1.3900572 7.63577 -4.106122 -3.0499363 5.1314344 -3.780587 5.1178856 -15.242699 1.0336835 -4.5250726 2.499568 -5.3603463 6.426279 -0.09617632 1.8974693 -4.8816075 -3.33498 0.76648235 -0.23009077 9.2402525 0.95967454 -4.392192 0.6420249 -0.625973 -3.02113 2.115256 -2.291913 4.877193 2.5087059 1.1678641 -2.4409263 -4.282666 5.0318656 6.4472084 -0.2045105 -1.4574063 2.8883164 0.3668738 -2.9393055 5.9298306 -6.9522443 -5.7482333 -2.7464538 0.7247473 -6.1770344 0.3111625 -3.2228317 4.161516 0.36871293 2.1326547 -5.722119 6.514098 -3.222437 -4.2048073 -2.3776135 0.8851144 2.379047 2.7374365 9.319952 -3.9123588 -4.7944193 4.5461698 -3.8954475 -5.35073 -0.8572253 -1.134531 -2.6441405 7.626027 1.3827113 0.85638595 0.30614063 5.773597 3.803796 6.571592 1.0145406 5.4830136 -1.2710017 1.8021129 -8.374729 4.34559 -0.625742 5.130562 5.3892465	(3R)-3,17-dihydroxymargaric acid is a dihydroxy monocarboxylic acid that is 17-hydroxymargaric acid (17-hydroxyheptadecanoic acid) in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 17-hydroxymargaric acid.
122164847	5.7587376 8.563187 1.6243198 -7.3031826 -3.715222 -8.092331 -5.582268 5.4037905 -8.95198 8.127934 11.35507 -6.455838 5.8700686 1.8034201 1.293451 -6.7462726 6.0739937 5.0897803 -13.247036 4.1415195 -3.8161738 -6.404212 -3.1733382 -10.508494 -6.964165 5.31107 7.444374 13.442674 -5.87336 -7.88703 -2.7014287 -5.19058 -2.7645447 6.0765276 14.050329 8.333723 0.8194131 7.1347485 0.02715984 6.6194887 1.2000936 -6.6294527 0.16389106 -0.067831755 -7.815321 5.795102 -0.61077493 0.32319814 -4.6480017 0.97734916 8.483569 4.8547487 5.2857146 5.3534126 1.4245538 -3.8335404 -3.0174875 0.30417198 1.920032 -3.9928217 1.0331881 -6.2171125 -1.398736 8.535791 1.1684719 2.0570786 3.352987 0.60719705 6.421498 -9.205452 7.163763 1.1417149 -6.881176 1.0149137 -3.855021 1.3800273 -6.7454486 6.161701 3.3308675 5.62887 -5.8738637 -1.6559086 1.4092429 8.802562 1.6631322 -2.4271443 -4.232762 0.058642894 8.270263 -4.46152 2.4902778 4.48913 6.9198723 -0.1511345 -2.7984998 0.5193605 -0.9119679 -1.3570194 -1.7252715 2.2289073 5.132774 0.38911527 -6.3026104 -3.895542 -6.0134797 4.9012823 -2.7398305 0.23155238 4.8268495 5.1200023 -5.501055 -0.45055687 -12.1526375 -4.3576403 -0.5875852 -0.1137667 -5.6288805 6.8939953 5.1380243 10.566804 12.244502 -0.8027129 3.220468 0.39799976 6.4615865 -16.169912 9.261085 11.118446 -4.494554 6.157363 9.604013 -5.366241 -5.133114 2.7939308 6.741292 -5.6556396 2.3094792 -0.953355 13.6516285 3.4792612 -1.3943207 1.0501846 3.1275733 7.0987234 8.244218 -14.9762 -3.9090822 7.825563 -5.841152 -2.446229 -1.6034379 -1.8776829 -9.516858 1.8432521 1.235631 -1.3585335 0.6272444 7.474035 12.922084 -2.005712 -12.08439 8.77473 1.0626822 -5.842523 8.200875 -1.3612251 3.0602498 10.466875 -4.201792 4.139816 -1.5191922 10.01674 -1.14904 2.9577463 -2.851477 1.9596343 11.709231 3.6348166 -5.397021 -7.046289 4.8265734 0.4361686 -8.652374 -0.42952204 5.1173925 2.8912518 -6.5096235 -0.8186904 2.2333376 6.1594396 4.7856364 12.19133 1.96436 -3.4078403 2.2062702 6.6189156 7.988056 2.8547516 5.8041573 1.6429172 -1.576175 1.3132858 2.4060261 0.57608724 1.8552866 -4.880751 2.2744262 -3.7989101 5.738393 -1.8615983 -1.5403181 3.3974524 7.023563 -8.063386 5.010485 -5.706462 -0.87828875 -6.8543515 6.2239327 -2.8755155 -1.9791827 9.821271 -6.038384 4.330866 -13.415564 4.738412 -5.8934355 0.67198944 -4.5006695 5.803281 2.5998266 2.5221648 -0.69793665 -3.9154642 3.1991732 -3.3296835 5.7762914 -6.1934795 -5.653615 -7.7847323 -3.6575887 -1.8077384 0.78896934 -5.365372 1.2597334 5.21012 -3.997773 1.1162797 -4.7612615 8.850865 8.138247 2.188629 0.25065017 3.1642237 1.3269614 -5.7054696 10.373957 -2.7877305 -6.6274147 -5.2250886 4.619711 -7.4335327 -3.0119739 -4.338103 0.6490581 4.6030293 9.050079 -1.9656756 7.89744 -2.9541557 -4.9955244 -1.9514413 2.008933 3.4086454 -0.30952257 10.214081 0.48881325 2.3136382 4.427711 -4.674897 -9.614958 6.5638137 -4.862068 1.0094498 6.990945 4.847304 1.0065341 -1.5610447 7.580386 7.301085 6.7934265 2.6405702 2.6918423 -0.7947215 0.47720042 -0.98380184 1.5661949 2.45861 4.8148384 2.8345919	12,20-dioxoleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 12,20-dioxoleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a leukotriene anion, a hydroxy monocarboxylic acid anion, a polyunsaturated fatty acid anion and an omega-oxo fatty acid anion. It is a conjugate base of a 12,20-dioxoleukotriene B4.
49852389	1.0094764 3.5269675 -2.3479674 1.0453568 -1.6320155 -4.9332733 -3.4331632 0.109179854 -0.06491856 3.2886186 -0.652419 -1.3312923 -0.41960722 1.3096194 0.67321706 0.1741763 1.7792861 0.73185825 -3.3930414 3.2800655 -2.4766908 -4.159654 -2.2013907 -2.149513 -0.78814876 1.2001467 -0.38625804 2.1201878 -0.87724054 -1.6873865 -0.6302127 -0.58139503 1.6061835 4.147391 3.4415324 1.1555105 -1.3738577 1.6561605 -0.6324064 1.6575762 -2.4797444 2.068679 3.8600345 0.09859967 -1.1628946 -0.9247697 0.45439 -0.57669383 -1.9711795 1.4773084 3.6709185 -1.07393 2.2926855 0.4881943 0.6385617 1.8406627 -0.48736966 -0.48552352 -1.5597174 -1.4336542 1.786619 -1.8504794 -1.0317328 2.9955792 -2.7366827 -0.09878214 0.5905852 4.2770004 -0.98957187 -0.075621545 0.82547325 3.9912333 -3.1234446 -2.1357946 0.6003608 -3.01504 -1.3115435 2.5660083 1.4189184 2.645549 -1.261204 -2.8030753 0.68310004 2.525847 1.9873054 -2.978137 0.3539679 -0.6559003 2.7687178 -2.1691842 0.37067562 0.007493697 -0.5877632 2.311629 -2.5004354 0.68244666 -0.73002374 -0.6068406 -2.6679692 -2.2370687 1.2922392 -2.3759632 -3.6520872 -0.36097443 4.059756 -0.8045744 -0.49429032 -1.8141711 -1.8209381 1.3327698 -0.9967451 -1.6153938 -1.0679665 -0.39450014 3.6621256 -2.254821 1.377156 1.0708679 2.5996196 1.733421 1.1029022 -1.2556064 -3.1461148 -1.0079142 2.676431 -3.3856034 6.0003057 1.7931415 -2.0625474 1.8603543 3.094976 2.4344873 -3.2358272 1.8804234 6.2757287 1.1713197 1.9805524 1.846773 2.83783 3.2951956 1.1216134 -1.2221639 -0.07429309 1.9757079 3.9136252 -1.2840917 -1.8373729 3.3271646 -1.8210659 1.0568886 2.142935 -1.2783207 -3.0973635 -0.5940925 -0.67798007 0.45102105 5.130177 0.8777179 1.7276194 -2.3417366 -3.390094 -0.12547682 -2.354718 -0.35493073 0.43551162 -3.082887 6.161169 1.8807706 -3.583132 -1.8609673 -0.63184637 1.3299084 2.8031933 -0.32047987 0.60944104 -0.5601641 1.302993 2.19867 -0.14516985 1.3218982 0.04516919 0.26175225 -3.9819217 -1.5315268 2.4572673 -1.6546776 -2.2656183 -0.32380635 1.2454226 0.07981946 3.6584747 1.455991 1.3715951 0.48782286 -2.1778626 1.1763514 2.9725153 0.25211903 0.054083873 0.6812389 -0.46040356 -3.409333 1.5359555 3.2013514 0.9049031 1.3075193 2.3198974 -1.2516929 1.4757859 2.2976637 1.2913512 1.8579427 0.93681777 0.015675515 1.9561017 0.8794279 -1.6376467 -1.5157164 -0.09279508 -3.083442 0.9422737 -2.7406542 -1.1869301 1.2708696 -2.2303548 -3.0978272 -2.244119 -0.7676845 -1.3738093 -0.6355975 0.765837 2.1632657 0.72707206 -0.7679033 0.22764662 1.3315731 1.8851053 -0.78737 -1.0760812 -2.0814886 -1.6623976 -2.3787224 -2.7511182 1.3171904 -1.50236 -2.912282 0.11737928 0.12772638 -2.409376 -2.745025 3.4389746 1.15859 -1.703734 1.9878864 1.855252 2.1857615 3.541171 -3.6895347 0.4482404 -0.58611465 -2.9748375 -1.7128348 -2.7700026 -0.30845433 -2.1102207 -2.087706 2.410236 0.050471663 1.291847 0.7532009 0.07874714 1.5861897 -0.180257 0.95738 2.0860639 -0.40777048 0.6850985 -0.782867 -1.1147335 -0.2625291 -1.7715194 -0.93017834 1.0447525 0.8233001 1.038247 -3.0566647 -1.3626792 1.0080096 0.7750687 0.42676485 1.0946739 -2.8463545 4.057406 -0.17595324 -0.6092931 -4.5528164 2.2637055 -2.08116 0.08237404 2.1484928	(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has R-configuration, while that attached to the amino group has S-configuration. It is an enantiomer of a (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.
122198248	5.0366344 8.936572 1.239702 -6.476956 -2.066903 -8.119501 -5.9925194 1.9813502 -10.762378 8.166258 13.866725 -8.249279 5.4330726 3.7985382 2.809317 -4.670141 6.203463 5.957338 -13.823365 4.5198617 -2.2051632 -2.9493203 -0.4565977 -10.484152 -6.106023 6.0282006 4.1046977 14.253299 -6.507313 -6.991413 -1.698071 -5.4068804 -4.1314397 5.803374 14.600541 9.023026 -0.21321593 8.973751 0.14387041 6.373639 1.9298111 -9.084673 -1.4235882 -1.243764 -9.439753 3.4896495 -0.5981833 1.417639 -3.314806 3.398643 8.293278 6.5317163 6.7327886 6.7170095 2.0757775 -5.2783246 -2.247291 1.3269114 1.76627 -5.4521804 0.8155586 -10.416976 -1.0929078 12.730001 2.7538083 0.39197868 2.4623184 0.24456976 6.0216613 -11.54015 6.596281 -1.4564903 -6.0850205 2.1697838 -1.3276358 3.0382936 -5.831415 9.64098 3.9121919 4.319571 -4.661353 -0.0581726 2.4665308 12.621908 2.413938 -1.9562169 -3.218677 -0.30445433 11.061528 -7.858643 3.1182973 3.3531659 8.787326 -2.6216264 -2.2992682 -0.07759389 -1.2505968 0.09538497 1.0329975 3.5043516 4.4725785 1.2228596 -6.6072106 -2.4757395 -7.6180625 7.312399 -2.5265663 1.2214664 5.0196033 8.690106 -6.5895815 0.38470474 -12.670226 -5.8055615 -1.752539 2.24417 -8.437652 8.247603 6.7646856 10.644159 15.345007 0.58585805 3.8019266 1.2703625 9.769651 -20.510426 10.246402 13.894042 -6.374234 10.330219 10.476138 -7.504679 -4.7911077 2.6055098 8.8334875 -6.1623454 2.695549 0.93333495 13.52459 4.565241 -3.785567 0.6035315 4.8734336 5.7900476 9.999301 -16.298845 -5.1414785 9.69162 -7.4254456 -1.1523898 -1.3119755 -2.378718 -10.822959 2.963812 -1.4676924 1.4380115 -0.47888288 10.173145 15.75936 -2.632003 -12.244171 7.482205 -0.53917164 -5.7557707 9.5366535 0.7456827 3.9057415 11.4190645 -3.9233372 5.765733 -0.078578554 9.611059 -1.5501634 4.3391943 -1.6562268 3.4924183 14.896001 3.977605 -7.832403 -5.9759464 2.0821023 2.320547 -7.4248285 -0.6265111 8.19154 3.9553869 -6.0172358 -2.4079123 4.96011 7.6235294 3.9023218 12.443861 2.1566336 -3.6432846 3.309353 7.567142 8.553508 4.232 7.629354 2.1902673 -0.0020486712 2.592212 2.4572546 -0.15367411 4.7704306 -5.308739 1.1451428 -6.2987843 4.197905 -3.0033453 -3.4190743 3.5144148 7.2611847 -10.74347 5.044218 -4.5141196 0.90124893 -8.180916 7.085084 -4.6965766 -4.0229363 10.848967 -6.1230907 4.7409296 -17.082132 5.072678 -9.534296 -0.13774031 -4.8743157 6.551711 6.4415956 2.3040416 -0.47491747 -6.036054 3.6000323 -1.0313972 10.146077 -4.2376375 -9.680797 -8.761512 -3.3644743 -1.5233314 1.3777517 -3.3432443 -0.29288527 5.5514097 -2.9634666 -0.58191824 -4.997239 11.631783 9.903378 2.5494983 -1.58547 2.2205155 4.535962 -6.1184607 11.112824 -1.6859652 -10.155366 -5.5829277 5.6450768 -6.561509 -3.922644 -4.038023 3.0645945 3.3175912 9.865203 -4.124643 9.293004 -3.2710743 -6.133349 -2.0537283 0.7025361 3.0942643 -1.3251997 13.742283 -0.7855031 2.9737995 7.4888945 -5.7464747 -8.766944 7.4395456 -4.3242273 2.2799911 8.542603 7.987124 1.1263537 -4.463671 8.682738 7.4227066 5.9277887 1.9725507 5.764414 -1.5632737 3.1313236 -1.7799348 1.8840947 1.7913055 3.1869493 2.4133308	(4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoic acid is a docosanoid that is (4Z,7Z,10Z,13Z,15E)-docosapentaenoic acid carrying a hydroperoxy substituent at position 17S. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoate.
3477029	1.4348794 3.5491447 -1.8629748 -1.354509 -0.8637205 -6.182596 -2.7923932 0.49631837 0.78559667 1.705394 3.5922112 -3.4601333 0.07712579 7.284954 3.3071053 0.9869096 5.290084 0.36441165 -6.626506 3.8594484 -2.395893 -4.970765 -0.9237063 -3.2666073 0.21839583 0.5183598 0.5629881 6.063445 -1.3320329 -1.0853593 -0.20511225 -0.46020654 2.7052028 3.7317975 2.1586509 1.1496154 -0.0732198 1.5175343 -1.0964453 -1.8513302 -1.8263923 0.45882636 1.6349344 -3.1270351 1.3939269 -1.561355 4.2553663 -2.1649868 0.46954334 4.4197416 2.9830995 -0.45386475 2.1476326 1.6775473 -0.8471171 3.3575196 -3.1854463 -0.543421 -1.0901531 -0.77299845 -1.026774 -1.4033471 -2.3000534 1.2805448 -0.6747495 -2.3757954 0.54298437 3.1499195 -2.3550184 1.585379 2.5434704 1.6083757 -0.3223439 -0.43341523 0.29099697 -3.835914 -4.640964 6.1885743 5.219106 4.227865 0.15974382 -2.8425584 -1.3602976 1.5957416 1.0001782 -1.8837508 -0.20795162 -3.307713 6.3588157 -3.674202 0.45065364 -3.2128077 -2.1550012 0.37168083 -0.20296082 1.7232457 -0.14895158 0.7054758 -3.795333 -0.2522928 0.92297673 -6.0935493 -5.898301 -1.1541156 5.281248 0.99044275 -2.4311523 -1.71996 -0.21316254 -0.09756182 -3.12874 -1.4627006 1.2052896 -0.4817481 5.534713 -3.957512 0.65634537 -1.0567347 2.793156 4.7350993 3.1873577 0.4578781 -3.0044277 -1.774922 5.9007964 -4.1004868 3.9497912 3.3030198 -3.496234 2.2861493 1.4583714 1.4295616 -5.6268997 -0.59729147 8.293817 3.391923 0.891177 -0.23303089 2.6169934 6.3557196 -2.857295 -1.0817121 -0.7646642 3.1657166 4.0025263 -2.597058 -3.3663485 0.6703291 -3.6730776 1.5789005 4.2376857 -1.838843 -8.175358 1.647195 -1.7171698 0.44731468 4.9456654 0.26622653 -0.46610537 -4.516239 -3.0199876 0.8758764 -1.828278 -2.0296855 1.5609411 -2.7777033 6.5865765 2.2594743 -1.4334507 -3.6708455 -1.9831517 1.8087099 3.0706668 -1.3537874 0.10536376 -0.67726487 1.2834786 2.3542771 -1.6143335 3.83498 1.8364537 -1.0374591 -6.118683 -1.3780825 2.120311 -2.1294713 -2.4272914 0.84071094 -0.35476917 1.9834067 2.6161685 1.2996439 1.9246755 0.10415971 -4.2656536 1.5063443 4.1464987 -1.2786986 -0.4586628 -0.39624077 3.010218 -4.9383755 3.007246 2.0589523 0.5372049 0.8917677 -0.7285794 -1.4150947 2.1876342 1.3141942 0.7099421 3.6379766 -0.36454895 -0.8409973 2.3095112 1.1162388 0.10956858 0.7007876 -1.0242758 -1.9977864 1.9744191 -4.4209666 -1.7826145 0.019215249 -2.7395656 -2.8563044 1.649539 -1.7449927 -0.20872745 -2.7185328 2.858579 3.4691477 2.9096234 -0.30289376 -2.403321 0.6092505 -0.67214686 0.9082627 0.07504034 -3.382251 -0.8746365 -4.1568236 -4.032074 0.03247266 0.6026174 -0.7111129 1.3299235 0.37670994 0.2969383 -1.1503695 1.3188884 4.1574683 0.30769962 1.6480763 -1.1984353 -0.18276313 2.8688965 -3.7640767 0.04960341 -1.6594374 -1.1441334 -2.9304712 -3.2096608 1.8220601 -5.713636 -0.88082945 1.4209695 -0.013183281 1.4876366 2.2071338 1.7040932 -0.9680627 -0.6772124 7.3067737 4.3228917 -0.9116968 1.9664568 1.4179822 0.1362266 -1.8102144 -6.4953895 -3.883494 -2.6053846 2.5352015 3.790142 -5.0545354 -0.08392458 -0.42530966 6.176739 2.0635352 -0.29901862 -0.54039544 5.283233 -0.3836036 -0.368662 -4.5849957 2.6427567 -3.0724993 2.2852206 3.0725152	Scytalone is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 8. It is a cyclic ketone, a beta-hydroxy ketone, a member of phenols and an aromatic ketone. It derives from a hydride of a tetralin.
91666326	1.1223774 3.7583303 -2.8678553 -2.5558815 -6.7211614 -5.793617 -4.176118 -1.8030026 5.7642307 6.4858904 4.7565527 -3.412398 -3.2519083 11.158967 3.0448048 -1.0965205 11.323628 -3.2628045 -13.369667 4.1092787 -0.6303613 -13.601531 -7.04749 1.6801153 -6.156822 0.29789487 0.42796987 11.339548 1.117216 -8.361195 2.4259636 -2.2292125 -2.1374507 5.7276297 10.856231 -0.056630522 -1.3704294 6.331864 -4.203143 -1.6415746 -4.9886217 6.7177296 9.540313 -6.6714854 -1.499139 -4.365445 -0.4773004 0.12211804 -0.77518386 7.8821845 7.7581964 -6.4815903 5.9022017 -0.13949773 4.5089574 6.3983917 -4.4137497 4.9930315 -2.9134398 0.22621112 6.499563 -4.4489555 -3.068682 11.311708 -5.508146 -0.86481726 4.8152905 6.0713596 1.1792644 -3.781715 -3.6989272 2.857374 -9.034392 -0.63610876 3.1469533 -3.6699336 -5.089126 8.801023 4.7292356 7.6297603 -3.9354799 -1.0381424 0.56113136 7.2246904 1.1162072 -4.9994473 4.689768 -4.711708 10.299596 -3.8282797 1.3014727 0.17747286 -2.225366 1.7142146 -3.1910875 4.565857 2.7739773 5.022691 -4.3070607 -4.542727 3.8911886 -10.398189 -8.363088 0.51293707 7.0157485 4.369436 -2.833827 -8.381372 -3.8074427 5.35526 -5.7251897 3.4321594 0.88816565 -3.2170742 10.107789 -5.559723 1.4843911 0.92838514 4.491582 7.9720836 2.0587993 1.8012326 -3.1283853 -1.6245835 7.4089613 -13.989945 11.12007 3.5278 -3.7863867 8.8539505 3.9384644 2.8688064 -11.522688 6.0628576 13.5628805 4.06926 3.7652779 1.8186178 10.802166 10.84324 -5.05228 -1.4477721 -2.5933912 1.7633319 5.395789 -7.817153 -6.584543 5.802437 -6.957012 -1.9990745 -1.9081402 -1.1388571 -11.162289 3.8695652 4.374608 -2.3061004 7.046689 4.3901234 6.9644594 -6.086616 -6.60425 2.4942458 -4.443862 -3.1802611 -5.5160775 -0.064048275 13.049134 5.118189 -11.144335 -3.2014477 3.9434254 8.058016 2.7469616 2.6144433 -4.494295 -4.0415993 2.589865 9.14387 -1.7527856 0.9993742 -4.1327066 3.2401986 -9.441354 -1.1704048 1.094763 -2.3135345 -8.20972 4.442048 2.365536 0.78146255 7.0150585 4.490721 2.0856605 -1.6832124 5.420782 -0.75024134 7.773939 -1.1660022 2.3637471 3.9676232 1.1267598 -1.1055565 2.3552291 9.7423525 2.956107 2.4448736 5.285156 -1.24689 4.570041 5.4420047 1.2282926 0.037086457 -3.8968027 -7.225649 0.6671514 2.519314 0.136262 0.42530477 1.5360438 0.66587406 2.089228 -5.25518 -4.0360904 2.7179422 -3.167297 -6.438462 -2.4629612 2.078464 2.391401 4.447732 2.9171417 3.5646837 3.963382 -2.7116072 0.21727464 1.3820316 2.9857059 -0.5820522 -5.913148 -8.674927 -3.6863267 0.83291614 -5.6833487 2.1270475 -2.937201 -3.6066415 -0.12296093 3.5332625 -3.9888303 -6.63825 2.6345503 2.2273185 -3.8473463 3.2339811 1.485756 5.7607217 2.7341297 -2.392391 1.776046 1.6747696 -6.657187 0.65775335 -4.232523 -1.1368004 -4.620239 -2.6915832 0.9096509 0.51704663 2.9025514 -2.3616452 1.245716 -4.1689234 -2.88518 7.7059026 6.0158687 -0.89918965 -1.1135924 3.792063 -0.8554082 -2.1716917 -10.319174 -2.788985 0.023246817 4.02509 0.98721075 -6.101585 -9.006896 -0.1306479 8.430941 4.920055 2.5309076 -2.879203 14.153059 0.5781488 -3.6157343 -12.9987955 3.1528604 -2.3765447 1.4496511 6.380357	(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-15-acetoxy-5,6-epoxylathyr-12-en-3-ol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide and an acetate ester.
70698362	5.8298583 6.007906 -3.4224055 -4.498327 -6.0978017 -8.395562 -5.5062437 0.14189611 -0.021291599 9.435821 8.216414 -10.37444 -0.5527314 10.947793 1.1938896 -0.41197252 6.909047 -2.4448996 -8.723761 6.5449214 -11.320581 -9.430063 -10.614715 -3.6429896 -9.718238 3.7279809 0.68491954 17.599754 -1.6442815 -7.3922133 0.1473226 0.120518684 -2.2613974 7.0100927 11.70342 1.767426 -2.730873 4.775294 -6.101975 4.050209 -5.3539114 -0.39029106 10.459902 -1.9169707 -3.0639567 -3.9996166 3.65406 -2.3224075 -3.260124 6.1765013 7.701351 -3.2432647 5.15338 0.33577517 3.658926 4.9378386 2.4694495 4.605805 -1.6616833 0.0826212 4.380686 -8.765988 -3.217381 9.834857 -2.8907847 0.41729197 4.250669 5.057909 3.0907989 -3.7873273 -3.9512787 3.1710324 -6.7349076 -1.6193494 3.2376385 -6.4154696 -2.8656354 9.913668 4.2119274 5.6088567 -4.200874 -2.5347848 -1.4598808 8.662184 3.5275624 -8.934988 5.0128675 -2.5301082 15.745364 -5.6638703 3.943822 -1.5708616 -3.519477 1.6636155 -4.4862947 7.74978 -1.9692017 0.9253242 -4.846652 -0.26739 0.7395594 -9.59072 -10.112943 -0.5836111 3.1582923 3.504352 -8.014003 -8.555946 -6.7324424 9.718903 -10.247549 1.0424678 2.1098862 0.29132614 6.877327 -5.102954 -0.40843707 -1.0297732 6.7918973 9.160559 5.362054 3.288258 -5.229469 -2.942718 7.069847 -12.011061 11.9379425 7.978086 -4.4090486 8.298053 8.743042 0.84976965 -10.525999 0.7977027 8.022385 2.8653293 6.5152802 5.207021 11.196843 5.552526 -7.459466 1.5078411 0.4279044 7.5452666 0.72274655 -7.1430817 -5.7651925 4.865215 -3.9166133 -0.2674393 -5.0482306 -4.2278967 -8.867266 2.4735835 4.6968546 -3.7704072 6.487955 4.435196 5.868555 -2.3355105 -6.283629 3.7448928 -7.33823 -7.4513855 -10.653525 -4.8827467 7.421921 1.8659116 -5.5582123 -1.6437205 -2.1909256 4.979938 0.49642953 2.7865434 -2.8448343 -5.824395 1.1614947 10.110751 -4.93342 -1.7989941 0.46311978 7.8205724 -8.429568 -0.5053116 6.5609384 1.1473479 -3.3390245 2.5446103 3.9415808 6.4871116 8.910764 9.694226 5.941087 -7.861015 -0.038916618 1.0081544 7.914847 1.6326704 2.0998442 2.132668 1.2474957 -0.5184817 7.386405 8.294299 4.582865 5.458608 4.675955 -0.9333163 2.7941566 6.360724 -1.5143241 -2.466074 -4.599336 -6.085771 2.8691006 2.254281 -0.62476313 -4.7104764 -0.69424665 1.4334656 5.06429 -5.9963717 -5.86174 0.9155503 -3.2101042 -6.6673636 -2.651267 0.9210434 -2.8254642 6.1475887 -0.21197006 0.22474802 3.6182494 -3.6493652 4.9220243 2.6898248 5.553802 -0.37946796 0.962348 -7.820682 -6.15529 -1.8292522 -4.127109 2.0975235 -5.5486693 -1.6648777 -0.030199133 5.2159824 -3.6724503 -4.7324715 5.2457905 1.7169752 -1.7783586 4.2458057 -2.3564432 6.8819613 6.9577413 -3.3514707 2.0323615 2.5528297 -5.673198 1.4104043 -4.996006 1.423324 -5.306326 -2.3635333 1.7887262 -2.6272967 6.0551877 -1.8154756 -2.4395998 -2.7288632 -3.1960003 9.081702 9.541595 -2.3940585 0.25149447 -1.6656166 -2.1534948 -9.636933 -11.641526 -3.9174347 -0.69225556 1.8397164 3.4712536 -6.9476852 -11.270804 -1.7325779 9.558786 3.9011679 4.4532847 0.87404525 11.903949 -2.0883718 -4.508695 -12.210286 1.6626253 -3.0136352 1.343627 5.245795	(25R)-Delta(4)-dafachronate is a steroid acid anion that is the conjugate base of (25R)-Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25R)-Delta(4)-dafachronic acid.
47782	-2.8434992 3.807364 -2.6196601 -1.8436364 2.1115513 -7.9326444 -7.146411 4.2704277 -4.828818 2.6095831 5.7442822 -5.913316 0.94802254 8.623186 5.7288055 -1.8510425 3.706127 1.4374813 -8.982027 3.4791842 -5.2000256 -1.6074419 1.8755677 -6.150662 3.9255872 -0.9401783 -2.106815 6.714266 -3.0841098 -2.9402137 -2.8660517 -2.0896397 4.5236907 1.705164 -2.1944783 3.5154827 2.285184 2.0040195 0.48799777 0.3352837 -1.8885007 3.156694 2.3722386 -4.8514695 -0.15414208 -1.6213139 9.2533 -3.5925648 -0.58155423 2.655324 4.912021 0.52026576 3.0038297 3.481811 -4.1987934 -1.4465097 -5.7858105 -6.211722 -5.003483 0.19264404 -2.340033 1.95953 -1.8835691 -0.46730736 -2.5544653 1.8300319 -2.065135 0.37357435 -2.820727 3.0011914 0.29096764 2.1517851 0.2526222 1.4262302 -1.9626582 -2.3156133 -3.3749042 7.012225 6.672758 7.73559 3.3875012 -3.6748946 0.66444916 -1.7267904 -2.5531368 -0.15227038 1.4023554 -2.9638655 6.1581388 -1.6763535 -0.7887996 -8.586982 -1.4362603 0.9609144 1.5466818 0.9823828 -1.0275737 0.2840753 -8.730433 0.39786816 -4.8316226 -3.7782707 -5.1328487 -2.1996098 4.5215244 0.29767415 1.2451453 -5.9872713 2.924756 -1.2205994 -3.1306384 -4.4168386 -4.5428715 -1.8956726 8.688764 -4.815153 4.6022096 0.015952773 1.2535217 6.9331007 1.0401453 -1.0423595 -6.285178 -0.9512698 9.757138 -5.854243 1.8115695 7.1377854 0.13270918 0.75266296 5.0359564 1.6923388 -6.9948416 -1.247128 6.924971 4.2555547 -4.397825 -7.527377 -1.6535404 5.4686604 -2.8972797 -0.77874887 -0.34806544 5.31096 9.723133 -4.2790117 -0.61063087 -0.15909344 -6.733832 1.7695076 11.2618065 -5.8788033 -13.080139 2.3042426 -2.6458256 0.7570512 2.844666 -1.034752 -1.0119206 -8.898661 0.5545256 -1.4471717 -3.3503826 -3.6158652 6.384246 -2.5263777 8.942206 3.1901875 -3.1430964 -5.358853 -1.6621057 -1.9742677 6.4405165 -1.2572598 4.2984133 -3.8578346 3.2349412 -2.216883 -6.4084783 0.49513933 9.700667 -1.2953287 -5.921052 -1.6909591 4.0040073 -0.19396408 -7.8979025 2.137186 -3.8830276 0.29873794 9.290845 -4.286722 -1.2135811 -2.0998707 -6.8208084 -2.2322354 4.794731 -0.29734406 -3.4161882 -2.4770863 2.563239 -11.812474 2.204438 1.7381165 0.4752691 2.4184906 0.60956603 -2.0965993 8.234263 2.6809278 -1.5224209 8.116995 0.7236201 1.9073184 5.6977983 2.2137215 -3.0045547 2.965883 -2.235962 -3.7592058 2.3857725 -10.247642 -6.491823 -6.320837 -6.940573 0.61904174 7.434518 -1.8224201 1.5454361 -3.959389 3.024853 10.063874 3.1184986 -2.0191422 -4.3819857 -0.31704408 -2.7125247 1.1596653 2.7119317 -1.6412783 1.0999016 -5.6889076 -3.3065906 0.09662823 -1.0959893 -2.1692245 3.7568288 0.4738621 -5.7715907 2.917375 2.3980825 5.85895 4.498197 -1.4461343 -5.25464 0.10755026 3.5741818 -3.8401525 1.1432028 -8.153946 -0.7702338 -2.8670154 -6.8790946 5.7706103 -7.7562985 -0.90324503 -3.6446166 0.6590471 0.8253516 5.8247795 3.695416 -2.504346 0.71881646 9.898777 11.1543665 -4.3706956 3.9900987 6.9227595 0.67230994 -1.0915602 -7.3310237 -9.856272 -4.75123 7.6921673 3.0574675 -4.0295496 5.9571323 -1.0044165 5.3760657 -0.16193455 1.4963689 2.1758924 6.5259976 -2.517464 2.3165889 -2.880031 2.0250025 -0.6035902 1.1200746 3.4755137	Chrysen-2-ol is a hydroxychrysene that is chrysene in which the hydrogen at position 2 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite and a xenoestrogen.
24892762	2.236212 14.118614 -0.12340912 0.10434227 2.3555503 -16.323845 -2.115909 9.406139 8.476579 6.750909 7.510902 -10.597379 -2.9894156 10.762228 5.2103934 -2.6183662 3.5773559 -2.442102 -22.590473 10.530953 -11.0475 -8.682481 -15.366458 -3.4255104 -11.529818 1.0473694 -3.6587412 7.8805237 -0.0466204 -8.81201 1.0348313 3.2016842 3.881615 6.099363 14.240275 0.3316797 1.7800747 8.053159 4.4961405 -5.417653 -8.463485 3.7367907 -4.0009685 -4.0494924 -9.500133 0.4413209 5.0543265 -0.43024626 -1.0255748 4.467942 11.263943 -3.7143526 6.1080804 6.082984 10.522015 -1.9138739 -2.2484455 -2.3199046 -7.9131966 -7.137757 2.0320644 -4.857151 5.2716475 7.778346 -6.7569976 1.7729489 1.7603511 2.00534 2.7039905 2.6057045 -0.05977747 3.0893114 -11.840901 3.7341926 -0.3615034 2.3294637 -11.534622 8.856209 2.6761405 5.1148314 -2.497516 -5.6319566 1.121412 4.980816 -1.9765892 -0.34426853 10.215565 2.4507763 8.232224 -7.5832286 -3.0035496 -4.557494 3.4360473 -1.7360564 -4.8252363 -0.7344659 10.070019 -3.6143475 1.5991149 -1.8896098 5.862457 2.7688804 -10.605843 -0.27030143 3.8340833 -2.6628118 5.228117 -0.44261616 3.1866202 10.405497 -8.450141 -0.22527266 -2.641521 -2.3813593 11.006939 -1.8666687 -1.2555751 -0.16718069 11.877119 6.207934 9.361716 -1.1089376 -19.897884 0.07141274 7.1199255 -10.572629 18.458305 7.5709066 -3.549842 9.859383 4.3029485 2.9471517 -11.842075 12.162346 20.090506 1.9631338 8.6719475 -2.7404523 13.929415 11.750258 1.9573271 -1.4102688 3.3090687 8.167041 16.759302 -7.9647517 -5.572752 17.409456 -13.88931 1.6451095 12.659432 0.34556285 -17.056622 -0.6028479 -3.7557566 5.1294584 14.815469 11.051205 11.930849 -6.766529 -5.0833273 -0.30128828 -15.803838 -1.4988546 3.2278547 -10.661914 24.216393 5.700244 -7.1443067 -2.1843002 5.347536 2.201097 11.180117 -6.180524 2.2917173 -2.2621543 9.790129 0.7424432 5.746069 3.5673857 -3.8976095 -0.17727277 -2.4891367 -4.7560024 9.298043 -0.7806392 -0.118095875 -3.177397 0.13778575 -5.9389277 12.347433 3.8628428 2.5984523 -1.9382073 -2.74008 4.758718 0.16853812 -5.198678 -3.0145154 -1.7733698 -1.6340718 -6.0308623 9.353747 10.489128 5.293635 4.016082 0.8527356 -5.273243 7.001677 10.213826 2.8370185 4.097691 -1.0201706 6.8836374 0.07578135 8.211808 0.77801716 8.446832 5.808625 -1.5380602 -2.1457057 -15.741644 -3.4762025 4.5092354 -6.7713695 -9.239558 -3.219039 -3.9402115 3.6366954 -4.481614 -0.15329868 8.285302 -0.2748455 1.2126963 -2.33332 0.84700894 8.441837 -1.414323 -2.9547958 -3.8078773 1.2830003 -6.1358647 -4.9532275 -0.65493053 6.0690584 -1.9662468 0.10627777 -5.4504046 -1.5095285 -4.6476655 5.183289 4.2354126 5.3435745 1.7631927 1.4816834 8.787255 -2.6115427 -15.042719 -4.1187587 -1.0602483 -5.6944613 -2.7430458 -1.0827317 2.9662137 2.5546005 -4.8919215 2.8454988 1.450435 1.3691853 -0.6458007 0.8590939 6.456643 6.1988225 -5.08217 15.461187 2.9384522 2.4160037 -7.7889013 -0.28688648 2.7387986 5.1612825 -7.46522 -4.33369 0.54105973 5.4771357 -11.569745 -0.8623208 -5.6077733 2.9608338 -4.122953 4.868923 -5.2390323 8.6475315 -5.332433 2.6754656 -6.8122044 -4.050909 3.5336237 1.7838196 2.8184385	3'-phosphoadenylyl selenate is an organoselenium compound that is adenylyl selenate with the hydroxy at position 3' replaced by a phosphate group. It has a role as a mouse metabolite. It is an organoselenium compound and an adenosine bisphosphate. It derives from an adenosine.
967	-2.36801 2.3829608 -2.4239933 0.5394951 -1.50621 -3.6499066 -0.240422 2.9393976 2.7382028 -1.6605207 -0.21777555 -3.1170924 0.7835777 5.1271706 0.01495558 -0.9760197 1.331417 1.0431273 -5.6565795 3.1523867 -2.838278 -2.8650897 -0.1923282 -3.2327676 -0.8683645 -1.828436 0.0035377294 1.8300095 -1.4173064 -2.4908779 -0.9328841 -1.546274 3.3088436 4.1106796 2.2487037 4.412253 0.61210865 1.0346826 0.23590836 0.5677529 1.1665046 1.8375118 -0.8282978 -3.0080707 -1.4309433 0.25249732 2.1157305 0.7610812 0.34954244 0.9708935 3.4010634 -0.8996947 -0.26300666 3.1849246 -0.59304553 -2.0471003 -0.6664692 -3.4623318 -1.4955192 0.100078374 -1.5935675 0.9343437 0.15450858 1.2583972 -2.884289 1.684395 0.15383705 3.8562076 0.21035123 0.3651487 2.4101465 1.3054711 -1.804767 -2.0025947 -1.548453 -1.9436363 -2.982511 2.7126458 3.3592162 4.152849 0.055070683 -4.21686 1.5767792 1.8669369 -0.83247435 -1.0073482 -0.0160999 1.6056967 1.5646708 -2.3018785 -1.5651461 -0.70295525 0.55144286 1.9136654 -0.59447175 1.4717364 0.31834307 -1.5513369 -2.4639158 -0.14606951 -1.6183048 -1.4804485 -4.099307 -1.3194975 2.4147167 -1.163157 1.0298225 -0.89281964 -1.1428164 1.4029727 -1.2496537 -2.520894 -1.6742804 -1.3842709 3.3050277 -1.1443777 2.4115021 -0.11447145 1.6198907 3.560257 1.7258923 -0.6789339 -5.2149663 -3.3912165 3.0122762 -1.460472 5.316171 1.8563055 0.379226 2.3519435 3.135438 0.71477413 -5.409291 1.6979523 6.439149 1.3390734 1.1948067 -0.409698 4.741759 5.715929 0.15502594 -2.9292462 -0.08220604 3.644438 5.3025064 -1.2215018 -1.0493184 2.5787141 -2.0427427 -0.11612494 2.074852 0.5735929 -8.899728 -0.6686762 0.4685965 -0.8657441 5.096152 -0.35958314 0.8919668 -3.888787 -1.6027029 0.67822164 -3.7661362 -1.3163068 2.2946548 -4.545122 4.951972 1.7355345 -2.5312257 -1.1367896 -0.6430008 -0.6070111 3.4745166 -2.480884 1.4280595 -0.63772225 3.2978163 1.8911371 0.88904 2.264773 1.8370192 -2.1356714 -2.5266912 0.26881588 2.8588548 -3.1949575 -2.7291553 1.6341103 1.1786456 -1.556367 5.105259 1.4364634 1.030935 -0.91319144 -3.1354043 0.85438186 2.8589797 -1.8025328 -1.6548395 -1.7009226 -1.1919935 -3.1790051 1.8762987 2.6524577 -0.07920554 2.4962783 1.9361392 -2.3688068 3.0662007 1.5643154 1.163041 3.0141397 1.0454042 1.757946 4.827317 0.033943832 -0.7084061 0.78229606 -0.2890324 -0.83619326 -0.34268248 -3.4035597 -3.9044785 -0.29750758 -4.0258355 -1.4834973 1.0527711 -1.5762947 -0.1371094 -3.6259415 0.093244895 3.318091 -0.3673181 -0.3513061 -1.3109663 -0.9683102 1.2642386 0.105842635 0.7328501 -0.24110152 1.8381932 -4.1947713 -3.0543716 0.0021298826 0.6890865 -2.6192338 2.9215665 0.55272424 -0.90308565 0.7219959 4.7893353 1.1413846 0.38841766 1.1072584 -1.7897258 0.85075784 2.4182997 -3.6427367 1.0772549 -1.5283613 -0.4939302 -2.9165728 -3.8210938 1.734235 -4.7236376 0.3466608 0.30700725 -0.08576791 0.9121531 -0.4637581 1.7084078 0.42041516 0.3643102 4.201722 2.6255429 -0.18803371 1.7825723 0.8248696 -0.6211885 -2.0670156 -3.5564187 -1.7307804 -1.2848637 1.6856198 2.3254788 -2.2743165 -0.75794774 0.25078177 2.8079972 -0.46048442 0.82634807 -1.4884926 4.413233 -2.4424074 -0.11307145 -1.9803095 0.17289288 -1.1016467 1.773278 1.837725	Orotic acid is a pyrimidinemonocarboxylic acid that is uracil bearing a carboxy substituent at position C-6. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil. It is a conjugate acid of an orotate.
136273288	20.613258 55.025574 -9.854965 2.3016987 9.950117 -57.439445 -12.146605 38.98751 36.156128 20.90237 25.713484 -39.67686 -5.250187 57.83389 10.642229 -7.737517 22.399715 -0.25806704 -88.93041 43.343765 -31.735014 -37.319107 -51.25623 -17.551489 -39.41346 0.8485048 -10.046323 38.829044 -4.65891 -35.197502 2.6239707 10.033144 16.247438 28.536116 52.989277 5.1668987 8.891478 30.18152 -1.2971501 -23.623444 -21.888153 22.21678 -1.4127532 -17.004673 -33.339336 -0.70270824 16.347511 0.27174824 4.838685 14.05442 39.458324 -22.943386 20.140203 24.00642 30.41855 -18.425789 -11.1818285 -17.234423 -34.024464 -19.34951 9.469939 -10.409031 16.056536 37.20784 -23.55824 -1.3279248 2.1896682 19.277716 13.417587 -0.40999705 2.7493124 13.706986 -42.592365 12.418135 -0.6640762 3.4942334 -45.78004 40.707466 19.778143 22.491104 -14.385068 -30.631859 13.731535 19.868341 -14.251212 -5.821618 41.7678 9.138476 35.46383 -35.7228 -13.486611 -8.167208 12.648608 0.5959522 -21.214085 5.1599965 30.744602 -13.8039465 5.082461 -10.2386465 10.083975 0.65613097 -47.040623 -5.7552075 26.479593 -3.6611068 19.317062 -16.064867 5.380343 42.99388 -30.556828 -6.3835645 -7.0703416 -8.073959 51.284885 -14.886268 0.40177053 -2.7320185 42.60625 25.305443 37.705563 -5.2103577 -76.09552 -6.273425 36.89212 -49.501038 70.25492 26.575266 -8.565394 41.36755 23.135288 10.635881 -55.450512 47.812622 80.415474 6.7398186 38.5749 2.5651715 43.31347 54.865185 9.857274 -9.828302 5.396415 28.275414 67.82946 -18.460268 -19.76062 68.51599 -49.710247 9.871239 45.3303 7.4477186 -76.25653 -7.19716 -14.520383 17.475958 58.000576 44.553097 39.22683 -30.398483 -30.0857 -9.519622 -73.19491 -8.096868 7.837139 -37.83063 88.2853 26.343477 -30.495422 -13.80877 17.667194 2.8165636 41.947784 -21.774181 6.266488 -11.289518 42.460556 14.3804 24.33516 26.04339 -8.307215 2.4058504 -8.276886 -12.571257 36.140305 -13.403406 0.4457023 -15.259798 3.5585957 -19.376274 42.718254 11.315953 2.552017 -9.226368 -15.837121 26.643227 -3.0137212 -21.021439 -15.3953285 2.1657932 -2.9208908 -27.601717 27.115784 32.61997 28.024624 19.459433 6.779532 -29.058716 24.046211 31.96769 19.572227 17.021015 -9.360405 27.61158 -1.0891658 29.911211 9.338587 24.827003 8.6419325 -17.57584 -12.279393 -61.404922 -18.313663 10.587195 -31.521057 -37.318386 -17.18635 -21.041641 14.646869 -20.961618 3.6486127 27.452 4.305363 5.5644646 -14.746874 3.5242016 38.293396 -2.8776584 -5.004174 -17.614597 7.1657057 -31.070019 -22.136038 -1.3919845 18.357082 -10.945216 9.029625 -18.374022 -4.6984735 -10.7144 24.637054 21.456493 14.328903 1.467258 2.90718 34.85395 -3.420523 -59.654263 -17.647453 -8.375996 -18.407461 -10.348622 -17.40672 12.116308 -2.7474535 -17.311296 9.512624 1.1464276 2.9898052 2.7564912 6.645323 21.330357 21.079947 -20.336845 56.275734 12.269916 15.514911 -33.128113 -1.740825 4.94781 13.102056 -34.389088 -15.945116 6.7870407 14.420116 -46.83484 -8.440843 -20.253922 16.551622 -14.859593 1.6535146 -23.64658 50.1124 -17.899769 4.5475125 -33.455647 -14.440162 8.4370365 0.8006182 17.831789	Poly[d(TTC)].poly[d(GAA)] is a double-stranded DNA polynucleotide comprising in one strand a repeating sequence of two thymidine residues and and one deoxycytidine residue, with in a complementary strand a repeating sequence of one deoxyguanosine residue and two deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(TTC)] and a poly[d(GAA)].
54706667	-1.6637383 3.1742377 -1.8727262 -2.3124337 -0.49424717 -5.779229 -3.8223336 3.0938025 -0.9141155 1.1928244 3.5050876 -4.36338 -0.3332782 4.9646597 3.729382 -0.9336243 3.2531776 0.055073924 -6.6739354 2.8673851 -3.1434822 -3.4882863 0.64210695 -4.686784 1.4343041 -0.9453657 -0.17906044 4.0993786 -1.8360335 -2.9323144 -1.9982536 -1.5450486 3.1939974 2.4657526 -0.06436792 3.9396555 0.9510084 2.2035942 0.49314308 1.1258671 -2.2558794 1.5668924 0.6059442 -4.162243 0.07628371 0.32447755 4.9451694 -1.7773014 -0.5374793 2.7217743 4.236093 -0.22486672 1.8060085 3.786873 -1.5275577 -0.44251612 -3.941637 -3.703888 -2.6439357 -0.588993 -0.73553306 -0.52271223 -1.4701622 0.14354873 -2.0524712 1.7945465 0.5929334 1.7901857 -1.8474833 2.6760886 1.9252632 0.8990282 -1.4868435 -0.5010423 -2.2435274 -2.6933382 -3.3095026 4.529215 5.450043 5.5177364 1.2529917 -3.8340602 -0.20434435 0.05132316 -0.42097765 -1.0317708 -0.851735 -0.81997216 4.414177 -0.73360246 -0.7364227 -4.175516 -0.36735487 0.74000114 0.69653255 1.3941623 0.96287405 -0.84499294 -5.54926 0.11165753 -0.91493475 -3.8180292 -4.8107023 -2.0615306 2.7755756 -0.4508494 -0.17959225 -2.5531013 1.6425543 -1.2040155 -1.4130398 -2.0611207 -2.5972078 -0.9589585 5.1913285 -2.8246005 1.9944285 0.19913734 1.7491194 5.3444777 2.3902504 -0.9955004 -4.403424 -1.2518282 5.579753 -3.6540978 2.8349519 4.0654864 -1.0929347 0.07483989 3.304485 1.0895424 -6.374642 0.6811068 6.123804 4.009061 -2.001101 -5.2338276 2.428913 4.792232 -2.0479987 -1.1928964 -2.1171587 3.223866 7.011098 -5.2461596 -1.5312433 0.86062163 -3.5958686 1.0834922 6.123592 -3.2592318 -9.633159 1.4670326 -0.77533424 0.74452233 4.4679327 -0.12366496 -0.3543449 -5.0893126 -1.5591791 -0.4873565 -1.6202663 -1.8002393 4.5740767 -3.5385356 7.238857 2.5092752 -3.2882013 -3.0730553 -0.67711323 -0.34945238 5.2484646 -1.7020262 2.039763 -1.4230917 3.530419 0.97996765 -2.7871633 0.48067093 5.1769724 -2.2350962 -5.601318 -1.470141 1.7102973 -1.0111704 -5.203663 2.3689833 -1.2084721 0.5545679 4.7027245 -0.92968976 0.29341358 -0.3568981 -5.527886 -1.3528502 3.644583 -1.1269343 -1.8481052 -1.7080208 -0.2656571 -6.102088 0.8967436 2.7705393 -1.0500313 0.36692026 1.7548583 -1.8948646 5.016225 2.354361 -1.537249 5.4313903 0.13423756 0.33158517 5.0057282 -0.5294604 -2.3918324 1.6193607 0.5821978 -2.2619126 1.0766696 -4.216794 -4.6196475 -1.5248084 -5.265761 -0.19514465 4.6671896 -1.0556757 0.8762529 -3.4944723 2.2320726 6.3979473 1.2196659 -0.78908324 -2.2717886 -0.53809667 -1.8522435 -0.20015736 0.95193464 -1.1195067 0.71377116 -3.8768044 -3.3007953 0.8637011 0.47707516 -2.832759 2.6993284 1.0234812 -2.8855116 1.3380908 2.421939 3.4047277 2.396218 -0.3793387 -3.2380166 -0.6303456 2.6969109 -3.7989767 2.0534413 -4.999578 0.0066964477 -3.3881838 -3.7725735 2.7066402 -4.981733 -0.38036734 -0.78133374 0.8925002 0.71860874 2.5813806 3.1351738 -0.86424065 1.784332 8.495995 6.752735 -2.1196177 2.8883467 3.445696 -0.03339234 -1.211496 -5.4396944 -4.7091374 -2.7738671 3.5939796 3.1055312 -3.6852329 3.2828026 -0.442033 3.2552392 0.4342011 2.4430757 0.7324166 4.1184516 -2.0669475 1.7215314 -3.0492013 2.1116722 -0.1814363 2.1073294 3.2855623	1,4-dihydroxy-2-naphthoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-2-naphthoic acid. It has a role as an Escherichia coli metabolite. It derives from a 2-naphthoate. It is a conjugate base of a 1,4-dihydroxy-2-naphthoic acid.
91482	-1.3729688 2.7501004 -1.3358964 -2.6414804 0.2069835 -4.6239557 -2.1878235 2.2649174 -2.657131 0.96161073 3.073594 -4.38936 0.973501 2.659398 1.3045335 -1.3198624 0.51484746 0.31115097 -6.9191985 3.2517846 -3.5281746 -2.9266903 -0.75527036 -3.9869208 0.43846217 0.17490473 -0.2609613 2.6544685 -1.6598984 -2.8191743 -0.58041644 -1.2508607 2.4366517 1.8240237 0.41518286 2.3751729 0.6698589 1.8174795 0.29961306 1.9615097 -2.4461927 0.82219696 0.7768542 -2.0982513 -3.3655508 -0.58725053 2.5211198 -0.24851322 -1.6288854 3.0910592 3.4755902 1.1159589 0.322885 1.8285075 -0.32751042 0.088761196 -1.4912544 -1.8677784 -2.0703356 -1.0695173 -1.5219258 -1.6373287 1.8995848 2.5124612 -2.153802 2.229598 0.3967533 0.764747 -1.268445 2.594251 0.84492326 2.5680132 -2.0359304 0.11444214 -1.46684 -0.9946964 -1.9771355 2.860249 1.9204962 4.3255644 -0.83670324 -2.022248 0.35148054 0.61749023 0.12617329 -1.7230449 0.8767228 -0.024582058 3.9383519 -0.26954705 -0.27192226 -2.5890079 -0.4646118 1.4331906 0.12599458 1.2140903 -0.09426856 0.043169726 -4.6725535 -0.19013467 0.6323963 -0.79569685 -3.385376 -2.4057062 1.4596133 -0.44988143 0.07589221 -1.310575 0.643951 -0.82646286 -0.94215655 -3.1866434 -2.9489431 -0.81412935 2.2115784 -2.0570574 3.2480917 1.1719395 1.1081587 3.5786176 0.08355968 0.06874293 -4.001957 -0.46537554 3.341032 -2.902089 2.4616387 3.9893162 -0.31088185 -0.33897424 4.4681582 1.0611635 -4.1835003 1.1393614 4.630089 1.6507622 -2.0457723 -2.0988212 3.7273045 1.3468529 -1.166925 0.42235315 0.2751572 3.12415 6.958756 -5.3804016 -1.4217734 1.3983669 -3.7899034 1.4505368 4.845353 -2.8925443 -7.032046 1.6412303 -1.3337507 1.7033743 3.9515858 1.3560281 0.92816126 -3.409081 -2.23439 -0.24622764 -1.303708 -3.0890183 2.4301288 -2.8688052 7.6153703 2.4761024 -1.124001 -1.5974823 -1.0475354 1.0108135 3.424024 -0.6426206 0.99155295 -1.8908617 5.863936 1.0893772 -4.6904984 -2.9604647 4.896505 -1.7257853 -4.976338 -0.7551583 3.8803194 1.5423802 -3.6417627 0.48886803 0.3212589 1.0923301 4.427164 1.2378501 0.9622584 -2.8100936 -3.6180544 0.30940205 1.3600923 0.32732546 -0.2543717 -1.7506953 -1.4915366 -4.908516 1.2156291 1.1984558 0.35627759 -0.55724096 1.4024572 -0.9539083 4.1700153 1.8773613 0.33366752 3.537577 0.19314429 0.6530179 2.4091733 0.6269131 -3.2820048 1.4901534 2.0909922 -2.0616343 0.057812437 -1.9610269 -3.3020542 0.8133851 -6.0167975 0.296363 0.7985094 -0.38799354 -1.2511917 -0.043508433 1.3448744 5.163142 -0.54990745 -1.6232467 -0.98916984 0.32534802 -0.45105237 -0.060538895 0.16116585 -1.1716735 0.32422423 -2.0010533 -1.3981538 0.09549963 0.3619157 -2.4003758 0.23500335 -1.1641408 -2.3618135 1.8700769 1.7640097 3.791271 0.16852403 0.7211404 -2.6108046 0.21531215 2.920911 -4.0618253 0.5478071 -1.8401392 -0.96859 -3.2413695 -2.2695084 1.2496343 -1.820989 -0.802868 1.398052 1.0290474 1.4688452 0.9896025 0.1502854 -0.41937196 1.2869893 4.944985 5.3216805 -1.786587 1.1554713 2.0116284 -0.6691198 -1.2003665 -4.414469 -3.8724546 -2.2484078 3.1595025 3.6449387 -2.522238 2.7958417 0.1851871 3.4348123 -0.20081267 3.5385044 -0.16302532 3.3064551 -1.9873755 0.028834142 -2.6608849 1.3712128 0.09198105 1.8259746 2.5512865	2-hydroxyphenylalanine is a phenylalanine derivative that is phenylalanine carrying a hydroxy substituent at position 2 on the benzene ring. It is a phenylalanine derivative, a member of phenols and a non-proteinogenic alpha-amino acid.
131708342	2.3022957 5.330243 0.07638591 -4.9147496 -3.2676008 -5.418394 -4.707206 -0.3206409 -6.436521 4.3737707 7.9002275 -7.4808354 1.2931774 2.4165573 -1.3312455 -2.7328653 2.3868613 0.84626466 -7.3416905 3.8704824 -6.789786 -5.828535 -2.7106311 -5.7197084 -4.5202 4.355878 2.4083498 9.135767 -1.154989 -5.4941483 0.84036386 -6.5969105 -2.7906306 5.641545 8.586926 3.1146424 -2.2083473 5.027774 -1.0248814 6.3154125 -2.891271 -4.1885004 0.4455787 -1.5997875 -5.2710757 -1.5048705 1.0921253 -0.041331038 -2.0459592 6.3868427 7.0906415 1.5981036 3.4823117 4.074903 3.567717 0.41829795 2.0656383 0.85565186 -2.6549168 -2.029526 -0.37759343 -5.5535755 0.5188334 7.5342617 0.2519547 0.31462255 5.224952 3.6906233 2.7307346 -4.637302 -0.7530239 2.2452168 -4.8072143 -2.7026088 0.6380125 -1.5627618 -4.029198 5.427017 1.68816 3.6748002 -3.9447274 -2.6990335 -1.0443549 6.8027344 3.8197563 -2.4661767 -0.16774803 0.051922284 8.61715 -5.619258 1.7281994 2.0380836 0.8553602 0.24486916 -3.662516 4.2511024 -1.1056391 2.3093278 -1.7989621 -0.6756879 2.066673 -2.4907198 -5.7620516 -1.5591078 0.58078986 0.26153016 -2.7217112 -2.4090836 -1.9780523 7.7254424 -5.2315426 -4.231475 -6.7613897 -1.0151757 3.204597 -0.4152462 -0.515472 4.1683345 4.8699303 5.3117623 6.4233184 -0.22500214 -2.626726 -1.3401954 6.813594 -10.992171 10.600463 9.417648 -1.6942263 5.7842665 9.181665 -1.8323389 -6.688067 4.782441 6.933521 0.2716635 4.322619 1.8021008 10.293399 3.408388 -1.8138751 -2.6020467 -0.29216328 5.925448 5.7018967 -7.0889606 -1.0448712 5.641759 -3.6255744 -0.9073446 -1.4463055 -0.2890045 -9.263169 -0.0050661704 -0.7298503 -2.2771678 5.1051373 3.1787138 8.678225 -4.8628945 -9.592734 3.3047462 -4.2271028 -6.5790763 2.453662 -4.62555 6.45944 5.689487 -5.9475856 1.526284 -1.7970816 6.703532 0.68922305 2.7760594 -1.736604 -2.23776 5.6854873 7.74897 -5.0274243 -5.384898 3.2449393 2.6713808 -5.175801 2.4785857 5.931363 -1.2605543 -2.8463595 2.201791 3.1342633 5.7824397 3.898079 7.014194 2.6537945 -2.2605708 -0.5695373 2.0150027 5.093871 3.1842082 1.9520072 0.36512148 -0.6023401 -1.3497508 3.365466 5.107517 0.93007 -0.85633814 3.343147 -0.13741794 1.0309377 2.249255 0.7413151 -1.0383976 3.8233478 -3.269558 3.6816435 1.9298408 -3.1995194 -5.376729 -0.25646564 -0.58392525 1.1023716 1.2947488 -5.200479 3.3489263 -9.158955 0.02650012 -2.7543836 -0.51607424 -6.613697 1.0423237 2.605282 0.05778046 -2.6510324 -4.0199656 3.707047 1.8028139 6.4306045 -1.7110394 -3.0598085 -2.0073082 -1.2650033 -0.965401 -0.8252601 -0.77948165 0.7910733 -1.4440562 -0.3152212 0.9736108 -3.7899516 2.1025448 7.9555125 2.779538 -2.5865712 2.6138105 0.1914387 -1.0127282 7.3412695 -1.5867155 -2.413932 -2.476424 1.1688361 -4.1693997 -3.7682188 -0.1813748 -0.8801528 1.2187024 2.1234093 -0.5473393 7.5604787 -2.1358006 -2.40519 -2.2902048 0.5347012 2.4266837 4.253364 1.3644745 0.48608857 -0.42481685 0.63958526 -4.413191 -6.7005653 1.7560288 -1.3751947 3.319515 6.3153105 0.6428517 -1.1469876 -1.4831328 5.5852203 1.4083258 5.8098383 -1.2094464 7.2542286 -3.798044 -0.5760093 -6.954533 1.0379885 -1.1120318 1.2075617 3.798487	N-[(3R)-jasmonyl]-L-isoleucinate is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(3R)-jasmonyl]-L-isoleucine; major species at pH 7.3. It is a conjugate base of a N-[(3R)-jasmonyl]-L-isoleucine.
71581026	-2.110064 21.134565 0.63547975 -22.425154 -7.9760933 -40.96452 -2.6257327 12.603371 11.549738 27.206064 17.274061 -20.155767 0.21667238 19.004166 18.173468 -21.867382 21.355232 -11.601102 -70.20623 5.719077 -9.7967 -39.282463 -30.540388 -30.74419 -25.98794 0.84766984 11.235128 51.505905 -10.79679 -26.704224 -0.22502361 -3.1720326 11.223122 20.886116 53.229034 12.070639 -8.161587 30.52875 3.9539237 -0.94923025 -4.432173 -0.1175386 -5.0013113 -18.837645 -28.197762 8.504871 -0.7285054 15.833818 -4.4624763 45.460587 32.585114 -15.323685 38.36428 25.529728 41.595074 -9.219944 -14.626493 9.081727 -11.603804 -22.041952 20.438295 -28.088722 6.6377044 38.52305 -21.48311 10.339415 15.069946 -3.019426 21.95512 -12.391501 13.911735 18.97258 -50.317364 14.877505 -8.019315 -7.6820507 -47.63307 25.734753 9.943077 -7.0172186 -33.187294 -11.647788 -16.611393 15.691259 13.28757 -4.393007 20.196861 -1.2451975 31.738825 -12.781291 -6.5315914 9.354847 24.565666 9.895056 -6.2942443 -8.359253 31.482405 3.4360073 13.389055 -9.859661 27.174305 -1.2312407 -41.65637 -12.438027 1.3354329 17.60018 -4.722047 -4.1804123 18.14252 24.016932 -24.513647 15.784194 -23.117674 -6.239156 17.696022 -25.158699 -18.661592 17.227404 31.732225 42.570213 38.988464 10.274078 -0.6872481 5.442869 16.87746 -71.66581 52.346615 37.3143 -25.182255 37.884274 16.176514 2.3238578 -46.512318 44.768814 59.657913 0.25323886 8.1222725 3.1876943 73.32982 46.78059 -30.469868 -0.6984503 0.91268784 26.132433 52.708218 -71.83978 -18.914751 39.63761 -58.272488 9.187797 1.7813537 6.4815803 -56.322487 23.423626 9.564805 4.7793746 47.074127 49.708996 74.2416 -24.321568 -67.12604 11.846173 -25.674137 -23.130066 18.06003 -8.037685 51.83441 39.28796 -38.451225 5.9780574 25.818703 46.23653 11.054024 6.2020936 -21.35714 -9.723226 54.593117 43.74229 -18.191551 -18.696293 -17.635878 4.54298 -34.975273 -1.4872762 24.860918 2.4347467 -6.8663836 -11.539162 7.131649 3.9534023 13.1225 42.99283 16.804607 -0.3953869 4.269824 16.496271 21.837446 2.5201807 7.2323065 15.809586 -4.7645926 -2.4077687 23.50555 37.64179 7.0166764 -6.5137157 2.9655273 -8.169932 7.90657 17.008112 -12.366852 4.677083 -11.242865 -29.183245 1.8797052 7.781827 3.3632178 -1.2539988 31.309095 -13.662149 -6.279097 22.180696 -19.96418 27.61529 -39.37383 -1.1177262 -26.72709 13.195136 5.801236 16.017567 2.7563121 11.77725 -8.615088 -14.038273 4.6160684 6.2039423 29.209276 -17.073067 -35.577408 -31.520899 -7.9050837 9.589113 0.32830057 -15.956482 9.932135 12.46676 1.7197423 -12.812465 -12.832003 17.731627 14.848196 3.174484 -7.3230677 13.051828 14.738341 7.0852456 13.659897 -41.275078 -18.306295 -0.23116599 -16.329609 -37.09112 -8.0107355 -3.3721647 7.4299474 10.378575 22.351439 17.902176 29.102919 -12.1075735 -10.844951 -5.085068 15.541211 6.5546074 27.380999 42.430267 -6.6522655 -11.916745 23.07098 11.610793 -24.660797 18.842686 -13.72595 -4.1232347 32.349937 -20.134954 -12.00954 -12.382031 46.41517 23.36792 30.345907 -3.4471483 41.754818 2.1441376 6.174657 -40.59809 -1.0733944 6.7937636 21.503582 12.897475	Alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of an alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).
447989	0.664793 1.9231883 -1.6211917 -1.1459161 -1.7161515 -3.6829894 -0.4651801 0.17996113 -0.662874 1.0872 -0.82083744 -2.1603117 -0.6748959 -0.16823062 -1.1607647 -0.1036795 2.29785 0.16060469 -2.67083 3.141873 -2.5942793 -2.249274 -1.9225839 -3.460378 -1.9447306 1.3117802 0.57632476 2.8856392 -1.4901942 -1.5871674 -0.6915703 0.76845443 1.4752336 3.890328 2.63465 1.9710237 -1.3697097 2.119743 0.49092582 3.162363 -2.7915676 1.6484532 1.2246221 0.33376017 -1.8930902 -0.358627 0.5693015 0.5199928 -1.138646 2.5672514 1.5476952 0.30195326 0.8801639 2.0035899 1.3856632 1.7815337 0.42066035 0.9860474 -0.86137146 -0.6753129 1.0384847 -2.3405285 0.84712374 3.7003307 -2.5355506 0.14821845 1.2129003 2.450584 1.4329417 -0.6493757 0.2950787 3.7102242 -2.7583506 -1.8403392 0.41956598 -3.8874927 -2.735834 2.667397 1.6056951 2.847602 -1.4250416 -3.477562 -0.42738017 3.5803244 2.5684617 -2.6643984 -0.1328102 1.005574 3.149414 -1.7892178 -0.28883368 -0.08052081 -0.79892933 2.773425 -1.4569722 1.4786369 -1.1768731 -0.9985975 -1.4345998 -1.1234518 1.1683003 -2.9648552 -4.0967426 -1.317524 2.790495 -0.08962455 -3.1782126 -1.8130013 -2.040093 3.5367343 -0.9743501 -0.8262176 -1.0089582 -0.18337081 1.772937 -2.98137 1.6711578 1.6176424 1.1017458 2.5664163 0.50742126 0.40199855 -3.3264477 -2.1426108 2.6867568 -3.6458182 5.462764 2.3254147 -1.60854 2.0113819 2.5685291 -0.13991399 -3.9576454 2.7385902 5.0264063 0.6478891 2.0059862 1.3258076 6.2725463 2.629107 -1.6571547 -1.3845634 0.5330149 3.2140305 3.369157 -3.2806592 -2.6142445 4.322702 -1.9152476 1.6136701 0.42924535 0.27572727 -3.3466249 -0.07633508 0.6907801 -0.064731464 5.5551076 1.8869731 4.014999 -2.5733125 -5.8046017 0.36060035 -3.0839698 -1.0345802 -1.5066411 -3.5536761 6.9439754 2.564025 -2.4725463 -0.80310273 -1.0930537 0.8628801 2.9084456 0.18042669 -0.4804471 -0.7067559 2.5737326 4.578774 -1.7187837 0.12530679 1.0390439 -0.36371017 -3.930238 0.33824736 3.0370872 -0.8050923 -0.9283378 -0.34195518 1.51104 1.1862088 5.024881 2.6723623 2.4403691 -1.6446354 -1.5893238 1.7586555 3.5071166 1.4203713 0.9674157 -0.3365018 -1.6213968 -0.69101065 1.9317977 4.3301544 -0.37477803 0.7156248 1.7830012 1.1208065 0.16260982 2.832529 1.7121019 0.7404845 0.5234823 -1.8553748 4.6274796 1.1845981 -2.162713 -3.4052122 0.51228637 0.058864966 1.4982564 -1.1117015 -2.4215193 1.5354365 -2.7868302 -2.323329 -1.4011564 1.2210152 -2.5781693 0.96635264 -0.61902976 -0.21135977 -0.85072756 -0.28842115 0.30319667 1.7858648 2.1823149 0.8405856 -0.96437085 -0.9024386 -0.32146493 -1.672145 -2.3713498 1.4631146 -0.9679345 -2.9300442 0.571314 1.1927692 -1.716166 -1.0270857 4.825274 0.6792659 -2.628922 1.5597868 -0.32741672 2.1016216 3.7126918 -3.4531093 -0.05488269 -0.90750635 -1.8488913 -2.0738573 -2.1581206 0.1528599 -3.0297928 -0.9815562 1.4502648 -1.1278626 3.4355528 -0.54884833 -1.7624117 0.7736845 1.0197554 2.0900323 2.4410636 -0.26893082 -1.7558255 -1.9813232 -2.400976 -1.832614 -3.5073545 -1.3219084 1.5687715 -0.74525017 1.0883149 -3.7703376 -1.8035061 0.14362763 4.0011315 -0.3912553 3.3431022 -3.8632379 4.6299205 -1.3325 -1.2841371 -4.6889997 0.74950534 -2.1505044 2.9293287 3.1987681	(5S)-5-(carboxymethyl)-L-proline is a L-proline derivative that is L-proline substituted at position 5 by a carboxymethyl group. It has a role as a metabolite. It is a dicarboxylic acid and a L-proline derivative. It is a conjugate acid of a (5S)-5-(carboxymethyl)-L-proline(1-).
90659833	-2.0262194 3.2200866 0.6937432 -0.91170424 2.5117688 -12.3010435 -0.38913125 2.3730638 5.201926 3.698273 2.6672971 -4.2988753 -5.2169366 1.6386994 2.5880857 -3.2262661 0.623933 -4.1673126 -14.828001 6.2284365 -5.9621277 -9.442749 -6.5588984 -5.395847 -4.182761 0.8965769 1.1676569 5.136819 -2.6087148 -4.515472 -0.016422972 -2.4932222 0.94530535 6.6982794 8.020456 2.356726 -4.2917967 8.679588 0.33400208 -0.17977145 -4.5477138 1.7075511 -0.0053972006 1.9929593 -5.0494647 -0.31734556 1.2150626 2.511693 -2.0554335 12.382076 4.6756253 -0.70363456 7.0381975 3.430697 6.7187767 -0.16319497 -2.1162457 4.4256606 -2.2992013 -3.7345922 2.6234088 -3.5348253 2.0192242 2.8996558 -5.0114946 1.4632337 3.8352666 1.2315865 0.9685179 -2.1613543 2.041218 1.2879422 -6.885329 2.1756303 -2.3228133 -3.7746487 -11.247839 7.9706945 2.114057 4.5397954 -6.4553013 -5.2686825 -3.939557 3.2807286 2.9300768 -2.5069413 2.3401663 3.628002 8.25601 -1.5222903 -1.5206467 1.6073468 -1.6054994 3.7286615 -2.8673387 -1.5193225 7.936366 -1.6456153 0.47882625 1.2200963 3.4598088 1.7180856 -8.275773 0.19291851 2.5783777 1.3317673 -0.9074311 -2.6742122 2.098933 5.383219 -8.941214 2.5769641 -0.43730205 -1.1203301 8.515982 -3.489445 -0.86971015 3.520739 4.3929825 7.591398 7.450405 1.5371244 -8.414538 -4.0453024 4.8886905 -11.94072 11.935801 4.8710914 -4.7389145 6.416398 3.343077 0.16225637 -6.573545 10.704044 10.34505 1.7106308 4.869727 -1.8290069 11.252182 7.6902742 -5.0377502 -0.005628079 0.5037486 2.7815094 14.721557 -6.5257535 -5.5634766 12.608718 -7.51749 0.5296587 6.2074423 1.1184465 -3.0193067 0.7379221 -0.5036466 4.317558 10.471243 5.6959147 12.010313 -1.6672676 -11.00604 0.00987789 -7.9278126 -0.1708949 4.8032146 -3.226924 14.288613 5.2814455 -7.9122825 1.0680182 7.2804003 7.3407106 5.4995074 -1.8243531 -1.5792248 -0.64898664 12.350738 9.942385 -3.904143 -4.850309 -4.0231333 4.084177 -6.3824677 -0.2284714 3.0217488 1.6141181 0.90568715 -2.770891 2.8045897 1.2732282 6.707298 6.315087 2.5380957 3.5514503 -1.3074888 1.8394078 2.1912653 2.6455362 1.4582258 0.54183805 -4.5586 -5.2143154 5.509702 9.12129 3.3179414 -0.32989252 -1.2322918 0.62297934 -0.46038854 5.370474 -1.978902 -2.2188702 -3.7228138 -2.8201203 -1.5545777 4.8868103 -2.3278925 -2.175997 1.7343851 -2.1665902 -2.00698 1.4373025 -3.7796025 5.588647 -4.9599695 -5.837131 -5.5514684 2.784842 1.2739664 3.9952202 -0.86792254 4.0234146 -0.59100217 0.2422079 -0.4212498 2.0179625 8.022251 -0.26109084 -8.359498 -3.5280533 0.29414168 -1.0176823 0.65885836 -2.0289047 4.3654323 1.0610454 3.885093 -4.7974687 -2.045629 -0.18732147 2.3292477 2.8024073 -0.6377609 3.073781 0.26203212 3.137835 1.0269735 -10.06997 -2.5621963 -0.04910232 -0.73850197 -4.647579 1.7438576 -1.6319547 3.4569645 -3.8122294 3.4299126 4.2543283 5.4072647 -0.33909166 -0.8026765 -0.24353936 2.821262 3.4420204 10.082785 7.4724092 -0.8583283 -5.394872 5.7663045 2.3412235 -2.1996834 -3.2802732 -0.49895194 0.99950063 9.446453 -6.8759823 0.44908205 -1.6287205 8.06637 2.1166499 7.9773073 -4.65554 11.077454 -2.1518145 3.2435322 -9.716031 -2.361342 -0.933579 6.107722 4.2310886	3-aminopropyl N-acetyl-6-O-sulfonato-beta-D-glucosaminide is the organosulfate oxoanion that is N-acetylated 6-O-sulfonato-beta-D-glucosamine linked glycosidically to a 3-aminopropyl group. It is a conjugate base of a 3-aminopropyl N-acetyl-6-O-sulfo-beta-D-glucosaminide.
53262374	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.083271 6.551408 0.10824731 -6.4861226 -11.610264 6.0927653 6.2101192 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366785 -15.0478115 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963479 -8.537881 3.5201423 -3.1664486 4.099534 11.65404 20.687265 1.236709 -7.127126 13.269584 4.091503 0.83428746 -13.337427 6.0249066 -2.0362947 1.4981016 -4.4986415 -0.0047173053 -1.0769062 9.9746685 -1.8856939 27.35718 9.783368 -4.093353 13.600583 3.2138393 20.03891 -0.41594744 -4.75175 13.490627 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.181104 -14.957154 4.747697 -0.7903867 -8.881934 -22.732826 13.487685 -0.31028917 2.82367 -13.293353 -9.887863 -8.037347 4.2487574 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266818 -0.31229553 6.4427857 -2.9663703 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958442 -0.95787597 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370844 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.157318 7.9028873 12.826271 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257681 0.5457123 7.1940475 -17.730225 22.747011 26.900911 5.0258827 5.823395 -4.662908 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.936076 28.84797 -11.631448 -9.880374 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.094295 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818712 7.862955 -3.9436045 35.48847 10.67499 -15.675986 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779518 1.0429624 1.383408 -4.3403482 3.0244102 -10.0503645 5.018941 -0.65269923 9.544186 6.772223 3.7284 8.288074 0.8703673 9.529584 3.0175488 1.7790236 3.1550963 3.2426007 0.31477743 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.6065607 0.8984368 -0.24386132 10.032387 2.6191208 -3.2796795 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291817 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754895 -1.3828734 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563262 5.1177063 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.5175903 0.6351233 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350575 -2.4357896 3.9907255 0.6903733 13.142957 -12.096896 -7.104081 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-D-GlcpNAc is a amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position. It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
71627306	10.760397 21.472406 8.110981 -13.540461 8.374357 -26.447586 -6.7883453 20.29859 0.22664514 15.855626 22.268646 -19.40639 0.4828261 4.33776 4.4202375 -14.102653 3.4919913 4.5855837 -36.590237 10.382495 -24.501276 -19.691483 -17.243727 -27.218987 -18.647736 14.332728 4.890561 23.887764 -13.212788 -18.565868 -0.21127035 -5.9591937 1.5066386 19.314936 24.809752 12.740788 -0.29969653 29.594706 -1.9281652 10.823776 -14.42504 -9.293125 -4.4704266 -9.419301 -23.859735 1.4541982 5.428039 1.6507053 -4.6559997 11.262265 27.740269 2.0041318 17.730736 14.457952 21.279444 -12.396222 3.6190987 -3.094012 -7.787932 -14.028918 3.879475 -19.491203 8.602176 22.765818 3.5138671 -0.036505017 6.1184425 0.4564323 8.010885 -1.7399846 0.5287302 4.123726 -22.372675 12.087965 -3.8661332 3.0708215 -18.734634 11.921464 7.4385414 6.6312394 -14.133838 -11.736109 -0.69057816 13.454042 4.102793 -2.4597027 14.044634 10.055424 24.847712 -13.692195 -1.4460088 5.441179 11.5055895 1.1748883 -7.4468665 -1.5576823 15.62861 -2.2089207 10.017793 10.898255 14.166243 12.692993 -13.985194 -1.1206274 -10.24214 2.3511372 3.3536909 -1.0613718 11.450231 28.300135 -21.705696 1.1779442 -18.487316 -4.597958 16.556973 -0.6639197 -4.9849744 3.5919871 19.32393 20.88717 29.490068 -0.15084359 -28.630596 -0.99064976 15.182441 -35.774445 32.871143 24.02614 -0.93846333 25.270727 21.678076 -7.731216 -19.709433 21.005634 28.764282 -0.7754334 12.995773 1.624749 35.56745 14.302793 -5.7438097 -4.563167 4.759937 19.686855 34.33902 -34.254097 -9.04742 34.997982 -27.947203 2.8204706 16.530985 1.1948733 -26.339945 3.6778018 -10.070582 7.5780644 20.41566 27.937359 33.483936 -10.655684 -20.403114 5.2571716 -24.050358 -16.643246 16.537628 -10.0455885 29.285282 20.243467 -21.263344 5.083391 9.92335 19.399878 8.586419 -6.0232415 -0.76468956 -7.3892345 33.265827 12.545911 -9.299604 -16.274326 2.5207345 0.86377484 -10.421812 -2.5432067 17.01046 4.215959 -4.8479576 -2.8692052 7.5960307 7.3017397 15.296532 22.731619 -0.6488262 -3.1438532 -7.5363755 6.4332385 3.5573287 1.5758495 2.2799637 0.2299956 -14.424096 -11.161275 13.509443 19.279305 3.6933393 -3.772086 3.736712 -3.2874985 13.119596 12.310568 -2.4550774 2.3271897 5.682839 -4.903505 -0.15282944 8.503879 -9.693559 5.189055 19.34177 -3.4140656 -5.334103 -2.4772131 -13.615824 10.500472 -31.033487 -7.7307725 -8.042905 -1.3604939 -4.240146 4.889891 -2.2051244 14.687464 -9.847524 -10.112734 1.7480552 1.620824 27.033758 -5.118555 -5.222551 -3.3874068 6.129684 -3.6715558 1.6844172 -9.415129 14.563838 3.4775717 5.568616 -8.077962 -6.6946096 6.7158318 18.14027 6.034949 4.991849 1.8930598 -1.4515653 5.170562 10.04752 -25.411324 -10.863991 -8.575481 0.23598489 -12.304208 -3.7480938 -7.235721 11.220927 -3.9381351 6.8481636 -2.2261662 16.149864 -8.43908 -5.0781336 2.1148112 15.104808 1.6145573 20.235573 14.434801 -3.7765167 -15.770607 7.4409523 -0.67014575 -2.3183413 -7.523026 -12.418548 -1.835332 19.810106 -3.8733783 1.2523068 -8.198327 12.500418 1.2070829 22.635725 3.232506 17.893692 -5.536216 7.3459744 -21.081285 2.104963 8.740177 8.947468 11.566155	Trans-2-docosenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-docosenoyl-CoA. It is a conjugate base of a trans-2-docosenoyl-CoA.
71627149	-7.091839 3.4899592 -14.546185 1.1200693 -4.6648817 -10.513457 -8.009256 6.2201953 -5.4244895 3.5378797 2.276855 -17.504507 0.63975304 23.837242 9.77791 5.6949883 13.825624 3.09327 -25.119238 6.363793 -16.567701 -5.2849436 -0.016289257 -12.808822 0.8334025 1.7093793 -10.477994 21.882692 -3.2151175 -2.0982778 -2.7618597 -2.8363137 16.920677 9.318358 3.9629388 5.786725 -4.27331 1.9681356 0.719221 -4.067451 -2.4403114 -5.2284026 -6.818281 -13.54389 4.4864006 -6.5834713 17.734707 -11.077677 1.2037903 8.210532 9.1280985 -5.0716023 12.387084 16.11502 -0.77865326 4.863816 -17.090523 -6.740261 -8.189804 -3.1630013 -3.427987 0.0023292117 -4.3947687 -2.4360385 1.8193438 0.2990912 4.2853227 2.6315866 -6.3387504 11.385787 9.554658 0.9035882 -0.7007317 -2.5528877 -0.47409314 -12.459726 -7.1012897 13.4605665 32.068245 9.310506 3.9472978 -13.514714 -2.0036054 4.864963 1.8158476 -9.694056 3.9146283 -6.004533 25.770937 -11.432336 2.099525 -12.320202 -4.6672125 -5.9217124 -3.2497058 12.400383 -2.891935 -5.105275 -4.8965583 2.5557926 3.034219 -17.56711 -22.44862 -8.7242565 14.827058 3.294455 -0.3831336 -3.3809323 3.6237226 7.3136444 -12.695018 -2.4335117 -5.31948 -2.2831872 18.162182 -8.314729 1.6662498 -6.0874214 14.960669 16.179897 5.656497 -3.8088212 -18.002356 -7.435938 19.49415 -16.798882 16.776997 11.638092 -8.613128 15.518852 7.3862495 -7.3232055 -24.847841 1.81704 24.338451 11.972571 6.193566 -10.6922035 7.6773887 16.02233 -10.749693 -6.2890034 0.5108326 17.227743 16.672817 -4.941085 -6.677021 10.20919 -18.02338 -1.3326477 8.667145 -11.038017 -35.88599 0.3000539 -3.536517 -3.5465875 16.331602 -2.5627742 -6.885802 -6.602737 0.05237478 1.0064114 -15.209133 -5.934345 11.830641 -9.413858 17.09783 7.0138917 -0.29175606 -12.6387615 -5.488409 3.71387 18.515999 -16.441154 10.426893 -6.911701 2.6874597 4.406794 -6.670862 10.837064 9.17059 0.35849416 -10.95952 -12.34663 14.131981 -7.584664 -14.4045925 6.253348 2.33627 2.9891133 15.893687 -2.625407 5.600752 1.1528441 -22.191002 1.4552366 9.14554 -9.823633 -2.9768062 -3.785343 6.8278217 -23.254902 15.720489 5.13723 4.647373 0.61458206 -6.2907414 -10.51555 5.5515046 5.9734426 -10.421305 20.914906 4.939024 1.3107188 18.62297 0.12595303 1.3801824 1.3768202 -6.119696 -4.7445 14.139143 -23.782034 -8.5108795 -2.4421964 -13.504454 -5.457141 15.737498 -20.44727 7.3067365 -13.791047 8.565184 10.255129 15.725053 0.79659057 -3.1477768 -2.1345484 -6.1353807 4.559757 3.4710617 -4.507995 5.8752117 -29.43649 -13.509598 6.960593 -1.0571601 -4.896097 13.971838 3.0166411 -6.52901 8.161265 7.843821 17.643002 15.915397 8.08945 -12.367076 3.23199 12.708873 -22.347164 6.511488 -13.597508 -4.687767 -7.5363693 -11.728184 2.0673373 -29.728123 -1.1587914 -4.1504126 4.3229747 6.814875 10.228991 8.586886 -11.168022 0.78141224 32.076782 23.732344 -14.226251 8.819369 13.216005 -6.7813916 -9.912769 -31.224972 -20.868898 -22.976349 8.974575 12.380483 -20.730724 -0.9111334 -5.3116264 16.185987 2.5482566 -0.7541735 -1.6394314 21.761686 -12.568087 8.862476 -10.653496 10.547145 1.2743137 9.4864235 2.8999414	Bastadin 5 is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.
91825747	5.439609 4.8084507 -0.9758333 -5.3246913 -5.433294 -9.580733 -5.3703628 0.572638 2.076079 9.540325 5.8156962 -9.268054 -1.9430257 10.062184 1.5891037 0.7437698 6.685193 -3.6384857 -10.356438 6.734925 -11.056409 -12.132221 -10.39205 -4.5560975 -10.466401 4.89076 2.4469829 17.000221 -1.4640944 -7.547255 1.4206467 0.14078379 -2.1097603 7.6405635 13.215541 1.3107471 -3.0297928 5.886309 -7.5021234 3.7870932 -7.097151 0.20051372 11.802736 -0.15371954 -3.437374 -3.192142 3.4247963 -0.550377 -2.7841747 8.480617 8.019295 -4.199109 7.1111627 -0.80878985 5.0452094 4.9438114 2.169639 7.0646505 -1.2556248 -0.2133299 5.873697 -10.252949 -2.167351 12.289353 -3.8436372 -1.2684518 3.9475975 4.551659 2.7564156 -5.3493133 -4.31428 4.276796 -8.139239 -1.0539995 2.728349 -6.4167647 -3.9599423 9.827305 3.119285 5.0699096 -4.987957 -2.713741 -0.95885295 7.273582 4.274078 -8.514401 6.0145936 -2.4453173 13.540229 -4.2202516 3.4546528 -1.3222797 -2.419612 1.9934224 -2.797013 6.112279 -0.6069883 2.0992033 -5.3729477 -1.5159329 2.2661538 -7.666422 -9.972276 -0.079276375 4.1962843 4.234781 -8.53879 -6.838346 -5.4141793 8.760819 -9.919023 1.4481347 2.7419686 0.4008651 8.099982 -6.770557 0.05225277 0.4045627 7.8403096 9.599475 6.7439146 2.7980838 -5.582311 -3.0534747 6.6582246 -13.63336 11.969693 7.837657 -6.4636292 7.4284124 7.5179915 1.3935249 -11.726186 2.5601006 10.261637 3.3159664 6.1295657 3.5072186 12.506202 6.519733 -7.866399 1.6991849 1.2071178 6.2801185 4.058391 -9.166657 -5.899802 6.3867283 -6.2783356 1.2432245 -3.1372862 -3.1181087 -9.178842 3.0893326 5.096437 -2.5445132 8.655449 5.6828556 8.608403 -3.1240535 -8.919789 3.0014026 -6.5823884 -6.8452687 -10.462034 -4.0747414 10.1272745 2.8333924 -6.847305 -2.0860684 -0.2942601 6.9312716 1.1297936 2.265561 -2.836793 -4.518556 2.8421404 10.999481 -4.8814516 -2.2586594 -1.0893713 6.9662824 -8.416959 0.015684303 6.5935993 0.26411632 -1.8349562 -0.20572725 4.3738422 5.7134395 8.351672 10.283805 4.7521887 -6.454284 1.166016 2.2560887 6.907408 1.7459219 2.8102212 3.170103 1.5610914 -0.23202512 7.9843473 9.939405 4.0957975 4.60292 4.7296524 -0.559532 3.2146754 7.344266 0.08420044 -2.8719501 -7.268514 -6.8271794 0.8392191 3.6335769 -0.6780768 -3.6620471 0.7370404 -0.5136992 4.3298683 -5.2479486 -5.9672346 2.3649538 -2.559132 -8.333628 -5.6070127 2.135282 -1.6651976 7.3437166 -0.17391333 0.47739217 3.6832976 -2.7696645 4.2133417 2.2561483 6.8925743 -0.06779581 -0.37927333 -8.200683 -6.5399055 -0.608592 -3.4631715 1.9514446 -2.6784017 -0.24033712 -1.7798676 4.907214 -4.0748305 -5.8199215 5.1697865 2.551661 -3.3597703 5.3024244 -0.4592235 8.040997 6.8661985 -5.9557624 0.42921013 3.8950524 -6.388137 0.94574577 -4.5224595 0.24216536 -3.5426512 -2.0350308 3.3574338 -2.303376 6.8833613 -2.1002576 -1.6118128 -2.6937919 -3.457938 7.922472 10.370364 -0.8716175 0.13675155 -1.8958321 -0.64862365 -6.9039884 -10.051484 -3.5440893 0.0042389035 1.1326253 4.062524 -8.056678 -11.379693 -2.7817886 10.703347 4.6203074 5.752652 -0.31344312 14.6327 -2.0982451 -4.9298887 -15.236102 0.8949293 -3.5591097 3.5925117 5.9352365	(25R)-3beta,4beta-dihydroxycholest-5-en-26-oate(1-) is a steroid acid anion that is the conjugate base of (25R)-3beta,4beta-dihydroxycholest-5-en-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a (25R)-3beta,4beta-dihydroxycholest-5-en-26-oic acid.
124202376	1.6862885 2.6908276 1.8179512 -5.04875 -3.261647 -6.1407237 -1.2303792 3.6465416 -2.2557597 2.3420866 3.7118547 -4.835368 0.4105022 -2.3529434 -3.131465 -3.9741106 -3.2484388 -0.20510322 -3.8315952 1.8520296 -7.0856695 -5.773465 -5.106195 -5.458085 -2.2589166 4.0358706 2.0062027 2.3297212 -2.34709 -5.1700573 -1.9670365 -6.289667 0.94414735 2.855987 2.9104745 1.5233873 -0.23818098 3.962087 -0.43757877 8.408706 -3.7135067 -3.4680371 0.16196026 -0.10099751 -3.7378895 1.7597574 0.07767674 0.43417022 -3.8289979 2.1472619 6.0712743 0.32201028 2.541669 3.6848416 4.23942 0.14027703 3.033206 -0.89741635 -2.0251958 -0.055398032 -0.45787412 -2.7917814 1.8501812 2.666494 -1.2193822 2.9960914 2.9632616 -0.60499465 1.6289477 0.2912724 2.5765476 3.7728581 -4.8343487 -1.9012887 -5.1603956 -1.1634704 -1.8619897 -1.1371261 -0.5163848 3.6966786 -3.822484 -4.186745 -1.2077966 0.9655908 1.9493122 -3.284034 -0.379031 5.24872 0.9963927 2.7829232 -1.5935671 1.1233022 -1.6463281 1.1831393 -2.503313 3.053105 1.2257206 -0.9270278 -2.492684 0.35993147 3.9228866 -0.34627366 -3.604764 -3.7029305 -3.741127 -1.6640835 -0.59111375 -1.331078 0.26709557 1.4679857 -1.4603709 -2.5788999 -3.6481507 1.5600061 3.531628 -0.36596662 3.3968844 -0.6610843 3.1345582 2.5461073 4.629889 -1.8483765 -4.141298 -1.1448319 -0.30533576 -3.554445 4.903274 6.1764503 0.1156315 -0.7523381 6.231716 -0.8776386 -3.3738189 1.9944401 3.5207272 1.0701864 0.88174623 -0.92479306 8.612077 -2.2989674 -1.0558481 -0.21368952 0.8991686 5.3517876 5.6328983 -6.4459057 0.37791622 3.3321407 -1.0378175 1.7981316 0.102108724 0.5780269 -6.1219835 -1.4377433 1.1536803 0.91528374 6.450268 2.3271985 2.4150283 0.7310276 -5.80443 2.4999187 -0.5887376 -5.844413 1.6757116 -6.659166 4.3107667 2.5713813 -2.956717 1.826483 -0.7482007 3.014648 0.5453421 0.19077848 0.42116785 -1.9624022 5.6731114 4.333426 -2.6037052 -9.039303 5.541948 -0.3880818 -3.7208464 0.7262448 2.621161 -0.31853777 -2.958343 1.74361 3.0639412 4.4332566 4.9584455 7.4155045 0.15252434 -1.0252087 -5.1324944 1.4810055 1.5408984 2.168107 0.3973189 -2.7695198 -5.763393 -1.4918798 3.2508304 4.499915 -1.0705497 -2.2291768 2.4105082 2.1122952 3.4540343 3.5771317 -1.2238679 -0.39263296 -0.41822165 -0.77714473 2.626914 -0.28955728 -4.9917674 -1.6304129 2.7444487 1.1115601 0.9817482 0.7832059 -3.9709733 2.954896 -8.397522 -1.221585 -0.12495052 0.27389866 -4.740069 2.5013664 -0.9901061 3.3941512 -3.4579256 -2.2655509 4.040052 -0.7072883 5.111323 -1.6997393 0.68492866 1.2227508 3.6190383 0.028465718 -1.1173602 -1.637195 3.2517476 -3.178028 -0.9692792 2.4684439 -2.9171362 1.1580728 4.717277 3.41505 -0.40876082 3.6800416 -2.5489163 -0.031088434 4.5394974 -5.08803 1.7536293 -0.9853952 2.672711 -3.0316038 1.4133664 -1.510074 0.7555881 2.4092453 1.1932968 0.60785353 5.2778907 -1.9866725 -1.6830096 0.6577619 4.6279116 5.586212 5.393534 -1.1050969 3.2707438 -0.7106556 -3.563229 -1.8363872 -3.5535622 -2.0813084 -3.5679185 -1.4834892 6.5830836 -1.6262075 0.7782391 0.06381042 2.797135 -0.5062536 10.129425 1.393077 3.7887669 -4.764034 -1.569672 -4.8525434 -1.2845383 0.831975 5.709743 1.5950973	N-[(2S)-2-amino-2-carboxyethyl]-L-glutamate(2-) is a tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the secondary amino group of N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid.
131953112	5.080986 5.5755825 0.2827151 -6.111907 -6.265137 -5.6665006 -7.084948 0.48983842 -4.0708275 6.9032135 13.403207 -6.9306355 5.5566025 8.099494 4.1247826 -5.449164 8.9547825 -0.57975906 -11.107094 4.054513 -1.0624264 -8.507686 -4.0683312 -7.788627 -7.0473976 1.0943843 6.291441 15.985668 -3.4613605 -8.472802 -1.3636322 0.5895483 -0.8732397 4.8438206 11.557648 5.4978337 2.5957549 2.4069667 1.1498123 1.8897324 0.5352804 0.53418624 3.7378666 -5.4737883 -1.1688162 3.1948195 0.2980441 -2.6267037 -0.69399375 -0.35048202 7.265405 -0.6191309 0.32614332 3.8568864 -0.5137094 2.8023355 -3.028687 2.9700472 0.54579836 -2.9220586 3.5624454 -1.3067166 -2.195124 7.920717 -3.1585104 2.3088307 3.0622687 3.8779554 3.0877786 -5.774399 5.3458285 0.96185106 -9.588302 -2.3394911 -2.1213913 -3.3783877 -7.5158753 8.977923 6.3613706 6.1193523 -3.5822937 -2.8876736 -0.94386166 7.927602 1.5260782 -2.4472787 -5.435305 -4.7280574 8.475249 -3.6845205 0.5862306 -1.0379431 3.5929775 2.4126084 -1.3556137 2.2932024 1.1601453 -0.16464122 -4.8159566 0.2799604 4.767552 -7.9378815 -6.065397 -1.8886735 -0.42003506 4.548011 -2.817202 -2.8462112 1.8022027 3.2431762 -3.2535288 2.3673613 -8.202312 -8.130758 3.1979988 -5.1593847 -3.1921358 4.9610686 4.136789 10.737399 6.019517 -0.7110673 4.420787 -0.96102154 6.2735863 -11.107399 8.544977 4.4984827 -3.154448 6.2845726 2.0289843 -1.5459951 -10.511309 2.9882603 8.549497 1.1952085 0.9771214 -1.1509273 13.483831 9.924352 -2.7416873 0.89745164 0.5451208 5.6526256 5.0404735 -15.178064 -7.913747 5.1709447 -3.6162744 -3.116953 -4.117685 -1.9417106 -9.900364 3.9607031 4.563262 -4.3676987 0.5602033 5.772764 8.947168 -6.3160505 -6.230796 6.5528164 -0.14325432 -4.9640903 1.6439066 0.91676646 4.946252 8.413133 -5.4873357 -1.3184388 0.47026885 9.570621 0.069490865 3.601301 -4.8101444 -0.31003687 5.642196 5.032117 -2.2941663 0.24252784 1.3726044 -2.1643643 -10.069546 -1.6556957 1.3352512 -0.909018 -8.908035 3.006234 -1.9901302 -0.114820465 5.9529862 6.735736 5.028661 -2.9602602 4.9367247 4.135751 10.32019 -3.8462548 4.067851 2.7196922 2.9963465 1.0963335 1.7630816 5.381468 -2.0819046 -0.8190215 5.0153074 -4.691888 5.747538 -1.1032411 -0.7509603 4.9348226 4.0485797 -3.5364268 6.6939545 -2.6880922 0.9167906 -3.7113023 1.9488018 1.7467048 2.5012162 3.1042213 -7.2980814 2.4789824 -4.888093 1.8857096 0.70054054 2.171817 1.3294938 2.9374273 0.6582032 4.3678737 0.93443936 -5.493243 0.37427506 -3.4028828 -1.1619612 -4.8537006 -4.886655 -8.137694 -3.6436532 -0.5193346 -3.5186412 -1.6484575 -1.596402 2.2568035 -1.5127928 3.379474 -4.0104766 1.7080932 3.3476517 2.6874692 -0.52543294 0.84041727 -0.5333791 -2.183011 6.988625 -1.9126226 -0.36187136 -4.5078382 -2.7141855 -5.57365 -6.541999 0.06851928 -5.1264753 3.9528382 7.013488 1.6389619 4.131089 -2.7178247 -1.313071 -2.3773298 1.8972378 7.7211256 -1.4483447 3.343452 -0.23949017 5.881719 0.4637611 -2.7179534 -11.895815 6.229831 -2.276255 0.6906686 1.4146273 -0.61704665 -2.4924276 1.6438509 6.2217503 5.9910297 4.2189236 1.4358492 4.666865 2.1550987 -2.8852706 -6.727402 1.3173019 1.3544346 3.7963529 5.053447	All-trans-4-oxo-18-hydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid carrying an oxo substituent at position 4 and a hydroxy substituent at position 18. It is a retinoid, an enone, a hydroxy monocarboxylic acid and an oxo monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4-oxo-18-hydroxyretinoate.
92136176	-1.0981474 18.690788 -9.856495 -6.731802 3.8175359 -14.5481 -21.579548 7.241863 -7.6758785 10.030601 18.342617 -17.191423 -1.7241106 25.552952 12.667617 -12.303256 6.5327053 3.4637837 -24.944878 8.292323 -11.480687 -1.5143056 2.0758598 -10.42076 -3.0224829 -2.8120732 -5.889033 10.93749 -6.7992883 -6.5072527 -5.7307415 7.164112 5.420817 12.69273 0.87381727 8.40347 3.644924 7.6994653 5.0237765 -8.558537 -0.5407731 2.5340006 -0.9485254 -8.787306 -6.5892754 -4.840422 20.552917 -12.605239 -2.7818422 8.010142 11.718751 4.180977 10.9008255 13.395254 -3.1188698 7.471464 -10.714542 -9.697766 -14.312252 -3.1726065 4.1792765 -0.4972701 -3.6512203 2.1825018 -9.414105 -0.46029472 -2.4037538 6.083259 -6.421551 11.987456 3.5188632 -0.32212058 -9.956212 -2.3090732 -5.746682 -2.636518 -10.229336 18.959997 20.878847 20.47608 8.522801 -10.4882765 3.1856875 3.6733708 -7.2610745 2.4103355 -2.0618916 -1.4161795 13.236116 -6.9107375 -6.2484283 -19.268663 -4.0964518 -1.156048 2.6453698 5.3990016 4.1166353 -2.5003674 -11.254221 7.196661 -9.110513 -13.69899 -16.133417 -3.0740347 10.088346 0.61676466 1.9071553 -4.612655 3.7852337 2.787418 -14.648471 -4.84012 -10.5631485 -12.611991 18.047886 -8.414021 8.851645 3.0037408 2.6215072 20.914566 13.60089 -6.8832297 -18.535923 -7.846776 23.672447 -8.548577 19.312672 5.5561075 -1.7594384 8.789184 11.2422085 -2.8588636 -17.266384 1.9901884 21.539537 8.465299 -0.61990607 -15.192433 3.8537376 14.896563 -14.184195 -5.5804095 -2.5864232 11.4945545 19.677906 -7.096668 -10.246548 4.844426 -19.799006 3.943073 25.014547 -14.870416 -27.682821 2.4532726 -9.070777 -2.4064622 9.669059 1.2526231 0.38266048 -19.365276 6.3589225 -1.0366608 -14.649077 -1.9390794 12.089278 -8.357262 20.341566 5.2978687 -0.77205515 -6.943808 0.57754207 -8.779744 16.755665 -5.2340493 8.701292 -4.8739033 11.496582 -1.2338614 -5.8884597 5.4649 13.373456 1.0458264 -7.432988 -7.3687344 11.853562 -0.4696768 -15.929423 12.897419 -0.05132425 -4.108629 23.13066 -0.96161574 -1.664336 -3.8198943 -10.909498 -8.717304 7.4049063 -5.8868566 -3.1921196 -5.6530037 6.652146 -26.909966 7.276713 9.06943 0.067280255 9.4239435 -2.6140823 -4.3225007 20.511225 8.187677 -7.19124 27.608122 9.439517 14.631721 16.640923 9.922587 1.2132539 8.798693 -8.883631 -4.5558343 3.0423408 -33.303116 -13.098005 -7.104179 -15.914228 -4.977524 20.57358 -13.905735 14.060463 -9.974938 1.9347975 22.973623 7.377496 -10.359614 -3.659962 5.021464 0.55996346 1.5743754 7.5084267 -2.027405 4.262443 -17.693893 -12.662773 0.83235514 -5.829969 -4.8073463 14.955441 0.49439234 -6.021029 2.2844896 3.9070992 13.917611 14.361576 -0.35351714 -11.003202 1.3304254 10.589983 -10.49479 4.332074 -19.62866 -0.41361034 -9.384042 -15.343977 16.105253 -13.67136 -1.2027483 -7.412662 4.8927364 0.697713 14.090689 4.208791 1.522124 6.997834 24.005507 28.59106 -10.78139 11.145747 7.2203426 3.5070598 -7.033818 -15.339252 -18.8011 -7.5973525 17.636509 12.829004 -10.250722 14.941907 -4.5523906 13.236716 -6.774657 5.273404 -0.85327613 16.457808 -6.574815 4.2709413 -8.351289 4.4981055 9.051819 3.8608088 7.926942	Luxol fast blue MBS (acid form) is a metallophthalocyanine consisting of a phthalocyanine-disulfonic acid bound to a central copper atom. Used in the form of an arylguanidinium salt as a histological dye. It has a role as a fluorochrome and a histological dye. It is a member of metallophthalocyanines, an arenesulfonic acid and a copper coordination entity. It is a conjugate acid of a Luxol fast blue MBS(2-).
444941	2.0756285 9.308121 -1.0841419 -2.0047586 1.7467847 -10.852448 -3.2915692 5.499133 5.6508822 3.371586 6.3441176 -9.853094 -2.7789931 12.560839 3.6674376 -2.5248582 5.1809177 -2.287806 -17.787989 8.139093 -5.3398256 -7.812239 -8.153037 -3.2108512 -6.0207562 1.7230241 -1.0152148 6.522283 -1.1678542 -6.84698 1.4361795 1.6587634 3.8741298 5.508875 8.434972 2.4331994 0.72316384 6.1426387 0.51322347 -2.5180943 -5.36335 4.627904 -0.29290715 -4.09164 -4.543663 0.8418368 5.2844844 -0.49753913 1.022169 6.619632 7.0484324 -3.310475 4.6110806 4.3035316 6.922313 -1.5182749 -2.9580498 -1.9461116 -5.1633444 -2.7991383 1.5788747 -4.068779 2.668753 4.369059 -4.6721306 -0.11563387 0.23337358 3.1532798 1.5302767 -0.83626175 1.2141707 2.8230817 -6.339694 1.5079633 -0.4272115 -0.061390333 -8.506349 6.9998207 3.6975694 4.5905714 -0.65877795 -4.1006236 0.87147665 2.4202294 -1.361243 -0.13076726 6.93345 1.3333637 6.3711343 -5.759194 -3.5660403 -2.3849485 1.8662089 -0.31241444 -1.0245913 0.9880288 6.2346573 1.4189255 -0.47253332 -0.33067873 1.2330594 -2.1633828 -9.179913 -0.021910075 4.4879036 -0.734036 2.374464 -2.9612832 2.777759 6.0292025 -4.9336567 0.081309795 -0.90936625 -2.3670614 9.213232 -4.6573157 0.37614113 0.56323147 6.0969696 5.730675 7.412655 0.106874585 -11.521301 -1.5802207 6.287294 -10.74619 12.210563 5.5926285 -3.0899377 7.0111227 2.9247532 2.7722163 -9.515876 7.324473 15.052462 2.872195 5.6713862 -0.93168986 9.508013 10.80454 -1.5926057 -1.6502322 -0.031630337 3.9817948 14.046946 -7.4023743 -4.08318 10.7242365 -9.532257 2.5442603 8.743564 0.26447314 -14.505003 0.7060112 -1.9348631 3.439469 9.758117 7.709694 8.029387 -6.615956 -6.34629 -0.7940223 -10.897103 -2.4494421 4.0242434 -5.70034 16.132174 5.27895 -4.9486136 -1.7386222 3.2253983 2.6837158 8.7840185 -3.6254056 0.6458956 -1.9180994 7.8246593 4.5969486 1.9611866 3.1344054 -0.5368309 1.0425491 -4.0493975 -2.353821 5.4302473 -1.9508237 -0.78519577 -2.033282 -1.3419713 -2.1894433 7.3566275 1.274498 0.66182756 -1.0778488 -2.4320478 2.7326856 -1.269604 -3.6176608 -2.4283297 -0.6751886 -0.12680131 -4.335111 3.8927028 5.750505 2.0897427 2.4748042 -0.78923565 -3.8333778 5.0533514 6.4005775 1.7598121 3.1832159 -2.4842114 3.2757344 -0.6325729 5.0167294 -0.08001916 5.6712475 3.0371099 -4.021356 -1.7409177 -8.337382 -4.7851086 1.1620746 -5.3563385 -5.7263365 -0.7210456 -2.4760957 2.6185622 -3.9828901 1.943013 7.189569 0.552505 -0.377478 -4.0413213 -0.43136904 5.1239314 0.63415504 -2.5147867 -2.8495765 0.6424439 -5.3142843 -4.167636 -0.55902296 3.9864223 -0.9170014 1.3438816 -2.3445282 -2.3011048 -0.9106358 2.4907115 5.849734 2.660286 -0.11038092 0.1791247 5.1830153 -0.4811677 -8.940703 -3.371681 -3.0888145 -2.9035833 -2.205969 -2.084161 3.5393825 -2.4994576 -1.4398178 2.415742 -0.1852454 -0.25664395 0.97845435 1.4995942 1.7253659 3.4951737 -0.9635246 11.313762 2.3431063 2.3999088 -3.5102193 1.1338542 1.9311535 0.65745485 -6.309652 -3.8188846 2.401893 4.355958 -7.214367 -0.5278102 -3.3932273 5.763649 -0.73227096 1.3714361 -2.5394335 9.286304 -4.7272124 1.4892852 -7.039568 -3.1599557 1.9484357 1.0334647 3.9537208	Alpha-ribazole 5'-phosphate is a ribose monophosphate, a 1-ribosylbenzimidazole and a dimethylbenzimidazole. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an alpha-ribazole. It is a conjugate acid of an alpha-ribazole 5'-phosphate(2-).
162861	-1.8540432 12.285942 -10.825592 -3.8674016 4.4089403 -15.707029 -16.705421 5.9644556 -10.06415 11.261462 12.190622 -12.840361 1.44404 13.51829 12.992535 -5.5444045 4.490409 0.58162534 -18.829184 7.146334 -10.739356 -4.876733 0.37903407 -7.6550307 5.042636 -1.5516561 -3.4545999 12.214249 -4.6770964 -12.97475 -4.719427 -1.7143784 4.677161 7.615206 -2.9095507 10.403097 2.741123 6.7083898 0.8659915 -1.8521243 -5.1513658 6.7943087 6.8833656 -8.431617 -4.3760314 -5.04441 16.252426 -10.030796 -6.750214 8.947328 13.484628 1.1008412 10.346569 5.8561277 -3.3347433 -0.9611587 -8.693305 -9.226191 -10.413467 -1.1847973 8.765585 -0.9948299 -1.4322577 -2.4223027 -5.144125 5.2563205 -0.5596029 3.2952154 -4.6212635 4.7677636 2.6418376 3.1895611 -5.86601 1.8846323 -3.6157398 -3.9934132 -7.838054 8.491625 13.910807 15.083026 8.003507 -8.538199 0.8392255 2.9317155 -4.8925667 -4.701706 2.3217916 -4.0855446 12.170252 -2.6238985 -1.2554104 -11.437818 -2.6136901 2.4527824 4.395409 3.918486 3.044355 -3.5681875 -15.238946 0.0466616 -11.304176 -6.97773 -11.027287 -2.3392284 9.50245 -0.23743312 0.5131403 -11.842819 4.0390863 3.860546 -12.475401 -5.9909167 -7.4543347 -5.0393033 11.474161 -4.1773696 11.453735 3.4737618 -2.5851002 12.753528 4.682343 -6.033411 -9.053848 -6.188787 17.598276 -9.421101 9.404967 8.513968 0.19031057 5.7413464 12.534609 1.8722463 -11.3926525 3.1628685 6.3913713 4.442547 -4.0584025 -11.575279 -1.5011147 9.208293 -5.2307925 -2.9881456 1.1805054 4.173278 19.893467 -7.877388 -4.8540173 2.3896182 -11.467605 1.9112234 19.678604 -16.233553 -17.897001 2.0276854 -5.161757 -2.1155694 5.8293414 -1.3782537 0.4456755 -11.275011 1.5580643 -3.3849423 -10.33594 -2.201796 13.725673 -5.3146815 16.614971 6.499054 -9.1425 -8.325494 0.74166036 -3.1505513 12.873718 -0.8401464 9.0207615 -6.252433 10.53302 0.8733547 -10.929253 0.29963526 15.849378 5.169759 -9.128053 -6.5292525 7.647116 3.9668531 -16.866167 7.5276003 -2.4944468 1.3103539 15.820788 -4.0599966 -0.7432679 -2.319046 -12.275887 -5.988371 8.692118 1.7812418 -1.1154759 -3.0370479 -1.5790107 -25.789404 2.794862 4.952833 2.8010895 6.0089555 2.3418958 -5.914713 13.610095 7.336844 -7.814104 20.677132 4.42937 4.036328 10.135572 2.369172 -5.4173927 7.4897575 -2.5536828 -10.0429735 4.423041 -18.987587 -14.291735 -6.2670817 -11.472357 0.5250716 14.847098 -5.680711 7.393902 -5.349026 5.0748158 23.480675 4.7934217 -6.4926395 -5.699701 2.1821678 -4.2710876 0.14877477 2.494682 -6.2367506 0.46908557 -9.766166 -6.5456796 3.1104991 -9.252586 -6.0251427 11.296074 -1.7213963 -9.216413 5.739335 1.3377359 15.230693 10.169233 -0.20896778 -9.279881 1.816727 7.2423286 -4.120477 1.4499699 -13.651649 -1.4068178 -4.449701 -9.839833 7.6961684 -14.460618 -4.3254395 -4.2866836 2.4898565 -1.3251663 11.404993 3.3864923 -2.4632585 0.918869 14.76982 18.772152 -12.55353 7.637362 12.247257 5.2688074 -1.0565088 -14.190757 -15.810585 -6.308789 17.215092 11.021221 -7.4340916 9.835719 -0.33796698 8.920777 -1.5085739 2.4165893 1.3820763 12.015864 -4.8245144 2.918391 -6.0388827 5.7057614 3.7621439 0.6873646 9.036119	Alkali Blue G is an aminobenzenesulfonic acid that is 2-aminobenzenesulfonic acid in which one of the amino hydrogens is replaced by a 4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl} group. It has a role as a fluorochrome and a histological dye. It is an imine, an aminobenzenesulfonic acid, a substituted aniline and an olefinic compound. It is a conjugate acid of a 2-(4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}anilino)benzene-1-sulfonate.
131708302	-9.358056 28.51415 5.206413 -45.715786 6.6331854 -51.768784 -21.260183 19.64959 -33.588123 9.610627 31.54595 -33.813133 7.330005 0.49056953 7.295274 -22.966162 0.95803094 -0.028065033 -43.005592 25.619549 -42.49608 -21.17774 -11.036843 -40.74533 -7.4682083 6.323409 21.375523 26.010103 -20.951933 -35.395065 -4.86367 -22.469229 3.963608 21.696617 4.148724 26.644888 7.8968005 20.35632 0.61667156 38.914795 -18.491137 1.4391747 0.9081129 -11.755115 -43.92157 -13.928827 20.150532 4.3142858 -16.66889 34.975483 38.83841 17.914495 6.4134865 22.736998 14.085922 -9.826327 12.660689 -4.83814 -15.5927725 -6.4744816 -5.6524553 -9.417339 26.436785 11.643757 -24.07567 24.605785 14.006227 6.790095 -3.8422549 11.038744 -1.7400784 31.47527 -30.707582 6.3661346 -19.924513 -1.3451275 -24.126125 3.8853672 12.558543 40.33011 -26.27096 -25.342878 -9.183792 20.43112 15.470977 -15.239112 10.998139 12.086996 35.108604 0.32400244 -1.5816457 -16.339153 -9.145191 20.534952 1.3498108 5.6624312 0.11336363 -1.2842338 -42.333946 8.537599 2.4448268 4.7191787 -28.780502 -27.142029 15.893647 -14.570208 -7.3327208 -10.95623 2.268896 27.650715 -31.32379 -36.53794 -35.106037 3.1891356 22.996159 -19.98556 22.576147 24.651907 7.53595 33.25469 14.114669 -8.81422 -30.165651 -3.4152126 43.46856 -44.18438 42.11794 56.14087 3.5331101 13.215463 57.69413 7.1568885 -41.501034 34.30039 36.5514 -2.5970185 -23.096395 -26.580294 44.234787 6.3927064 -9.738072 -15.1702385 12.515694 35.83132 61.60242 -55.031597 -2.0460987 17.21731 -42.662613 5.08578 38.744972 -18.303186 -42.612198 14.988343 -12.782561 -2.4672236 33.293453 11.311308 29.027943 -35.94986 -39.119423 -2.6954715 -22.048613 -35.661076 27.305058 -33.0311 67.99416 17.765528 -24.230692 -7.451888 -16.551668 16.913837 24.370005 2.8389559 7.217824 -26.296099 57.576694 35.338158 -61.84248 -54.315304 50.917706 -9.509828 -30.468039 16.689009 34.362534 14.020148 -27.159895 14.403887 8.0880165 23.362627 49.460003 17.689106 6.5890703 -26.272285 -25.902128 0.56345314 22.613049 13.707061 3.0407436 -11.474085 -14.683451 -49.29318 11.933474 24.690323 -3.0772307 -9.500906 24.663767 11.425025 35.651688 26.845348 4.004308 23.03555 11.226457 -1.7381749 21.85344 20.412401 -43.85948 9.407176 11.3255205 -8.269177 10.57833 -10.28143 -32.303 3.3429837 -51.290688 9.173283 11.058574 5.02994 -24.264423 10.395757 3.9200053 29.048042 -25.756802 -17.37245 3.6935337 10.107101 9.465204 0.43789762 -0.33624247 7.287361 21.399168 -7.5898395 -9.68913 -7.805335 11.026041 -23.990498 3.5269327 -6.69691 -30.20674 22.562313 33.360115 34.203537 6.221196 12.2746725 -28.633415 0.3175928 42.03074 -21.68828 12.8074255 -20.518864 4.3774633 -30.34278 -22.24686 8.74127 -12.523165 -1.7446659 7.559264 24.22686 28.287306 -3.5803313 -1.8647981 -2.2758114 11.791122 39.403545 57.10707 -23.67877 4.7831736 20.493183 -13.069659 -4.0258226 -34.3895 -17.90163 -18.214685 34.88592 38.884113 -5.019262 18.50803 5.774509 26.498077 -12.383528 45.941353 -1.8595579 33.8806 -20.4009 -3.0153844 -30.714907 9.768614 1.4584098 20.01574 20.445148	Ala-Arg-Gly-Tyr-Ser-Ser-Phe-Ile-Tyr-Trp-Phe-Phe-Asp-Phe is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-isoleucine, L-tyrosine, L-trytophan, L-phenylalanine, L-phenylalanine, L-aspartic acid and L-phenylalanine joined in sequence by peptide linkages.
5460299	0.9955759 1.139973 1.9805577 -3.4525814 -1.9131445 -4.652036 -0.33864832 2.2039669 -1.3088378 1.7184042 3.029142 -3.0480297 -0.35540527 -2.1476321 -2.3132076 -2.97028 -2.4223895 0.10075 -1.4327579 0.552778 -5.0129614 -3.7138898 -3.491062 -3.8929107 -0.43866855 2.576556 2.0415616 1.378092 -0.66899526 -3.451387 -1.9608426 -4.7428675 0.17950521 2.6353323 2.1459286 1.124291 -0.12001078 2.6083653 0.67065096 5.316056 -2.241121 -3.2663765 0.3974092 -0.009411875 -2.8642642 2.0037656 0.060956 0.6754279 -2.4439783 1.6905787 4.604681 -0.016165629 2.250781 2.7946053 2.2475991 -0.29188418 2.1540146 -1.417087 -1.4866267 0.4775116 0.6063359 -1.4235247 0.664723 1.3092797 -1.45022 1.5425394 1.696204 -0.79606724 1.8643508 -0.81207275 1.3595662 2.3535945 -2.6017923 -1.3314074 -3.371613 -0.64393073 -2.1298273 -0.6939459 -0.7508297 2.2351282 -2.0286045 -3.6112738 -0.8797352 0.7543716 1.4146185 -1.7989066 0.3452202 3.9224706 -0.8900694 2.0588515 -0.6915687 1.951035 -0.8796308 0.7158572 -2.7458537 1.3426821 0.69625926 -0.4562224 -1.5282373 -0.55095524 1.4614289 0.18666728 -2.2599711 -2.3574977 -2.392136 -0.5938101 -0.36515582 -1.7944089 0.104455486 1.5424358 -1.4026418 -1.3985027 -2.2794461 0.8638071 2.1650932 -0.40093035 1.8942673 -0.43241987 2.4740996 1.4757313 3.7106826 -1.0859952 -2.548469 -1.4064656 -0.471326 -2.4441068 3.0503492 4.220513 0.16407886 -0.45340163 3.49474 -0.5903369 -2.530261 0.8174055 1.4574512 0.8243116 1.066436 -1.0272082 5.8806615 -1.0001295 -0.491519 -0.38036883 1.376953 4.5060034 3.8405285 -3.317294 0.8495454 2.290899 -0.33922064 1.0927964 -0.14753428 1.4088776 -4.178347 -1.4837606 1.1262476 -0.0045912797 3.6465569 1.4946945 2.1258693 0.47100985 -4.6005464 1.9032065 -0.20286751 -3.4667776 0.9072479 -4.8923984 2.5649183 1.2605414 -3.4906242 2.6261046 0.16161455 2.1720285 0.2779444 -0.45151493 0.8488397 -1.4164412 3.786484 2.216561 -0.6973678 -5.2252073 4.0828075 0.5335719 -2.3511517 1.1960793 1.216438 -0.65136826 -2.5905657 1.2694741 1.4355891 3.1728618 3.658382 5.439657 -0.40754366 -0.90407646 -4.44341 1.0542724 0.68819344 1.843977 0.74489194 -0.80304927 -4.161118 0.14501476 1.2269281 3.017093 -0.54316413 -1.0273409 1.9423009 0.9944482 1.7113031 2.4974363 -1.0432317 -0.5362392 -0.73079497 -0.9148861 1.9362185 -0.6900704 -3.4234707 -1.8225493 1.7568737 0.7517511 0.52612734 2.0448341 -2.06761 1.5748847 -4.87273 -0.7978711 -0.18358088 0.26491237 -3.3000376 1.869157 -0.84770024 2.0485413 -2.7896507 -1.5780575 2.8310657 -0.5444012 3.346366 -1.1183617 0.27062508 1.1174726 2.6273713 0.4036194 -1.4498769 -1.3306442 1.7147446 -2.4544325 -0.9123028 2.2517478 -2.7940855 1.1584693 3.5763514 1.3518217 -0.6302178 2.2222984 -0.8247911 0.24900308 3.0046 -3.5434933 1.3442891 -1.303438 1.7029477 -2.2380729 1.4514376 -0.56018466 0.6753839 1.9557788 1.1071278 -0.006585881 4.1374907 -1.3709025 -1.7608657 1.1583782 3.7421486 3.5577638 3.2133229 -0.016827717 1.8858202 -0.2596141 -2.722856 -1.6692111 -2.008308 -0.17145744 -2.2142997 -1.7124128 3.3740158 -0.22944821 -0.09726124 -0.14546283 2.0461795 -0.25227422 6.600463 1.6572803 2.0420926 -2.2429278 -0.6779623 -3.157348 -0.6197738 0.10828355 4.0108323 1.4933071	L-glutamate(1-) is an alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It is a glutamate(1-) and a polar amino acid zwitterion. It is a conjugate base of a L-glutamic acid. It is a conjugate acid of a L-glutamate(2-). It is an enantiomer of a D-glutamate(1-).
86289767	1.0132027 3.3626068 -0.6471212 -4.5470366 -3.35054 -9.986489 -2.1812797 2.0323727 1.120264 3.8603969 3.7414372 -5.625373 -0.39800093 3.2418606 0.26536322 -2.0427532 3.0112882 -2.202976 -14.127161 5.235708 -4.4133983 -8.052207 -4.5801105 -7.955125 -6.6890607 1.0755836 2.6836646 11.379375 -2.3673122 -5.3105435 0.62839085 -3.2440846 -0.5576758 7.4072976 11.465627 2.4455864 -2.6165667 9.205829 -0.1231709 2.5765896 -3.525071 1.1721895 -0.30729958 -2.1338918 -5.962735 -3.830277 -1.426388 1.6360152 1.1018294 9.1317 7.394494 -2.5379946 5.011981 2.749974 7.026469 -1.6563954 -1.4482328 2.0503047 -1.5282934 -2.15543 0.19847101 -6.552572 1.002248 11.567195 -3.294626 1.928943 3.401558 1.6138145 4.7923822 -3.404918 0.91704893 4.791026 -9.72336 3.8004527 -1.9307044 -2.4891758 -11.247794 7.993498 1.5009387 5.1805286 -9.368152 -3.081399 -1.1596116 6.672898 3.6292868 -5.468505 1.6572117 0.2709762 10.299365 -3.9821424 -1.9826659 2.6688035 2.6039693 3.16128 -2.2300763 -1.1888952 3.4764762 -1.0667032 1.4822366 -1.222822 6.7587805 -1.9786947 -7.0959973 -2.9278746 -0.898507 4.6705017 -2.7857049 -3.5482051 -0.96660465 6.997001 -3.8122616 1.5776145 -4.546416 -1.6888372 4.038044 -4.2618175 -0.7745911 5.575343 5.6071978 6.719534 5.5058537 1.9428267 -3.562139 -1.6340804 2.322425 -14.29926 12.141636 6.900962 -5.372823 4.422515 6.0316496 -1.5796087 -10.243874 9.088949 9.940387 -0.088909686 2.447992 2.5548682 13.253933 6.40102 -4.730049 0.09234621 -1.5430696 4.760827 11.301921 -12.501082 -5.1881456 9.921296 -8.277041 1.3098524 1.0279251 1.3943832 -9.582529 4.045708 0.4750623 1.8749251 8.208426 9.440128 13.13084 -4.3375773 -14.269831 2.2735317 -4.1645646 -4.8249936 1.2401297 -1.9444193 13.007489 9.969074 -8.522513 2.1823986 3.4677825 9.4709635 1.0733588 3.1799476 -3.5514886 -1.8748789 11.060202 9.312671 -5.2702246 -6.5911617 -0.10664104 0.54331136 -7.3907104 1.2001474 4.413273 0.5050999 -4.8479013 -1.8625641 3.22697 4.9271474 5.415508 8.762497 1.2822428 -1.302686 1.2725711 2.596007 5.0870056 2.3447542 4.3427334 3.787388 -3.2096639 1.2614948 3.8441207 8.424686 1.7640386 -2.8722243 2.184151 -0.67696923 1.794548 3.4774837 0.50149345 -2.6730828 -2.0619855 -6.621523 0.13612908 3.157165 -2.2287645 -2.5091238 4.9495573 -0.88713884 -1.805821 3.5988836 -4.2988753 6.3183365 -9.834138 -0.33642444 -6.486698 3.6029334 -2.2225335 6.2783394 2.2954602 2.1909482 -2.1125593 -2.9753895 1.2812991 1.7232102 7.567704 -1.3877021 -7.5258584 -3.7624946 -2.6722991 1.064623 0.635396 -1.4791008 2.6023095 0.096204944 -0.17370683 -2.6085496 -5.0984626 -1.3091564 5.3549533 1.7367411 -3.3661246 1.9989861 2.0393224 1.994737 3.2265315 -6.9045715 -2.661705 1.163261 -2.525532 -4.261168 -1.8491657 -3.3030252 1.1176038 0.97398204 2.9010658 -1.0651919 5.9355907 -2.4585562 -2.9662411 -3.456331 3.1837094 2.2939622 4.7738266 5.016753 -1.9340981 -2.7267065 1.9086717 -1.0987116 -6.9065776 0.8558552 -0.057159446 0.59537816 3.9015017 -2.383147 -2.5758832 -2.2856812 6.4709473 2.7515697 6.530785 -1.3470205 9.128941 -2.757809 -0.5914271 -11.499271 0.7404878 -0.9893538 3.7400866 5.1126947	Mbas#10 is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside and a monocarboxylic acid. It derives from an ascr#10 and an (8R)-8-hydroxynonanoic acid.
50909801	-6.4011364 17.02956 8.788145 -0.99760795 1.3576465 -46.60119 5.4856663 -2.2953963 28.824747 9.571271 -2.298417 -11.443148 -24.613459 19.264973 13.129145 -5.556328 13.661728 -20.23157 -57.859505 26.619438 -14.121247 -35.38098 -25.367252 -10.32165 -22.123774 6.0457983 4.086857 14.3786745 4.6252193 -13.422526 5.8840947 -3.6578698 6.415021 20.426949 41.79622 -1.5228528 -12.20414 23.730734 4.0107594 -0.47685418 -26.792608 8.684394 -5.5437193 1.9201502 -6.2231097 -0.6542984 -2.8485124 15.88607 -1.3014916 49.805298 16.083553 -7.5957403 23.784521 1.2154026 36.430687 1.7545022 -10.367488 23.07391 -9.40996 -3.7213852 9.431867 -17.127768 1.23168 13.451802 -13.852689 -1.0537118 9.570851 11.040291 -2.1275964 -19.095428 0.8439033 10.372355 -23.866257 11.320023 0.9780461 -16.208324 -40.121624 27.187017 -1.9771987 6.4170194 -22.27223 -15.884123 -11.868582 6.9467163 12.624666 -4.9098606 21.055353 4.882925 17.532892 -8.649357 -3.3603024 -1.2292577 -1.7265228 6.2943196 -4.197334 -11.942683 18.95071 7.826039 2.181298 -9.3505535 22.821152 -3.3805466 -31.454824 -0.44618422 23.529764 11.175548 -2.1725013 3.0902135 3.115777 10.409733 -17.476645 15.643141 10.647683 -5.068037 34.398964 -22.86245 -9.654619 11.874931 24.534603 18.011404 22.188318 8.404758 -26.474592 -8.725572 14.486614 -46.892845 38.095215 17.624279 -30.74106 18.123335 -1.0544887 8.343104 -28.513662 38.479797 50.244633 11.454798 12.545414 -8.595713 33.906033 32.66353 -20.26151 -0.3447076 8.614964 8.695202 50.296112 -14.947622 -18.733547 37.11886 -30.361935 5.2246346 21.127695 10.159981 -21.778002 9.103948 -1.1656313 13.474201 43.14729 22.361359 45.015762 -11.09284 -42.01493 3.7446532 -19.105541 -0.21274512 13.29159 -5.320689 65.99416 17.960962 -25.152184 -1.2915119 19.399805 27.282516 17.646025 -4.8896446 -7.8132887 1.9639149 27.229998 27.928986 -6.716899 -3.7960274 -26.65658 5.447001 -23.231426 -0.29286584 1.6397043 -10.24663 7.201834 -18.933407 8.045262 -2.7394342 14.41954 12.790052 5.7719746 16.528572 3.0491765 16.31098 3.6295857 1.7174804 4.988331 5.4685736 3.685413 -2.6486788 13.23487 32.108013 12.952704 -1.6415246 -7.0582504 2.1024773 -1.088552 18.993315 4.9030747 -6.513494 -18.88493 -9.960894 -13.151315 19.310139 -3.2502136 1.5019131 9.862492 -15.004382 -5.893255 -4.2538176 0.3872838 21.829786 -9.178114 -23.63661 -22.96797 6.398571 12.266122 10.222386 0.8907335 6.204328 7.8119483 4.3152575 -6.676946 2.6362693 25.948956 -2.0875146 -32.594975 -14.840052 -8.957326 -3.7958548 -2.384998 -4.6065497 20.267761 6.67792 4.276431 -16.886187 -5.4506173 -6.934043 8.035908 7.529756 -16.169207 14.816748 16.381296 20.494951 -0.07602027 -34.487076 -15.190233 10.719199 -18.823942 -13.343858 5.602825 -2.6213472 4.656521 -9.119451 16.558971 12.056571 23.15376 -3.6748216 2.6998303 -0.08605933 1.9999099 1.3960253 35.701088 32.28207 -3.597419 -15.743265 16.556799 15.094851 1.2407755 -8.1879 5.05403 1.588289 22.465986 -20.614603 -14.918283 -10.994174 29.030172 8.451942 8.943634 -13.690712 40.332695 -4.055164 9.52274 -33.890587 -5.647147 -10.017642 18.335953 8.120025	Alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched amino hexasaccharide comprising two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is a glucosamine oligosaccharide and an amino hexasaccharide.
71581097	11.165245 26.019068 8.059744 -11.943723 4.306713 -27.804419 -9.874763 15.452345 -4.472819 20.353643 29.557442 -17.73497 3.0518875 8.756599 7.948327 -13.342649 10.76929 5.159236 -39.623535 14.0962515 -20.090216 -18.879044 -17.05391 -22.684223 -21.19855 12.231569 6.313544 26.840378 -11.688032 -20.081867 -1.5796653 -8.395153 -1.9768234 17.686241 30.856476 14.868033 4.6131215 26.296974 0.11619747 10.55664 -10.906995 -9.289655 -5.7171383 -9.044891 -23.680685 4.677009 8.536844 0.5348355 -7.65074 10.51892 30.180351 4.4660764 20.31513 15.50555 20.445059 -10.134456 0.64327943 -0.9981578 -8.610418 -15.07815 6.4465823 -19.426064 6.9311504 22.470947 -0.5827001 0.3050811 10.032799 1.9241195 9.999501 -8.759965 5.5646906 5.2269197 -21.995657 7.611069 -2.434266 5.8670006 -21.784117 14.496958 10.680973 8.147265 -10.904316 -9.946629 1.1855059 17.59165 5.228952 -2.934118 9.612376 7.3390274 23.91198 -16.609556 -2.1008599 2.0190563 14.495224 0.40301535 -11.070154 -0.49546388 14.0640335 -0.93382806 6.168762 6.604701 13.093359 8.641516 -15.157828 -2.4447267 -10.578287 1.6419332 -0.18497144 -2.3317251 12.6602545 27.806065 -22.15313 -4.35733 -22.74798 -7.10799 14.063255 3.7219424 -10.783842 7.663033 19.240913 20.305605 32.263363 -3.9877956 -18.964441 -0.07838048 21.445028 -40.693897 36.896893 28.170279 -7.400456 30.969534 21.117754 -8.045876 -21.065495 20.473938 31.55405 -2.0537431 11.4358 -1.1585292 35.39069 20.008163 -1.9046671 -6.439369 7.119164 20.380959 33.12561 -35.061012 -7.0381684 34.329704 -27.93003 0.90106 13.07284 -0.3563707 -30.996033 2.6027076 -7.527794 6.12084 16.053535 26.686613 34.37749 -14.11661 -22.792381 8.917086 -20.118841 -14.817856 18.37815 -10.754284 26.407005 21.147625 -21.194548 3.9443343 6.154075 17.807928 10.964643 -3.0209935 2.1869595 -4.049237 33.121937 11.707416 -4.1244817 -8.944902 2.3640835 2.5785975 -10.907266 -3.9138637 18.18428 1.816648 -7.598599 -4.6346016 6.900072 5.6423626 15.726924 21.545246 4.0302515 -4.5087204 -4.9654336 10.042638 9.42105 0.13593014 2.4296455 0.8538171 -9.071819 -8.798595 12.841508 15.844947 6.575606 -0.91707027 3.5789535 -8.175703 15.870055 10.0845375 -1.5080613 5.550182 7.89317 -5.3930187 3.4542432 6.9150314 -1.5180249 -1.3178248 17.434504 -4.1288757 -5.924299 2.8777106 -15.118528 9.840908 -30.437834 -4.531092 -11.714224 -2.495899 -3.6649177 2.1458921 4.5406485 14.290357 -6.117286 -12.373052 4.980208 2.2961838 27.290127 -8.339799 -10.25235 -11.08507 5.4190826 -0.9703979 -0.31609493 -9.136529 11.264002 3.365794 0.42384413 -4.69264 -7.0075507 11.580272 22.61831 10.071615 4.454014 0.90572095 1.893949 2.4478183 14.457726 -19.788319 -13.368691 -10.6261835 4.2517443 -12.853392 -6.72471 -7.362878 8.645947 -1.9061139 12.401318 0.46131378 17.556585 -8.753481 -5.3553896 4.965946 14.37895 2.3177266 18.74531 16.79668 -1.0051322 -10.285078 7.8069577 -0.96371686 -4.202577 0.73837584 -12.097055 3.144519 19.178324 0.21299031 1.6621635 -13.293361 13.716543 1.9413629 20.255377 2.182805 18.058382 -7.255983 8.810767 -16.109379 -0.545003 10.273259 5.6993365 8.832896	(7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA. It is a conjugate base of a (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA.
25203168	-1.1983023 6.102942 -0.99682796 -7.273054 3.8386467 -6.8060317 -6.3871064 7.323162 -4.8025804 3.3558235 4.4552627 -8.904203 1.3652115 2.4526813 1.1439878 -4.713842 1.1959981 0.8881465 -11.843264 4.5621877 -7.4583344 -7.269768 -4.529749 -11.102598 -1.2521358 4.034004 1.6238288 7.4071565 -6.122193 -7.0889764 -0.855838 -2.2055576 3.7356524 5.086819 1.2867948 5.6832805 0.39447308 7.2059045 -0.5983104 4.6622343 -4.022324 0.3134985 1.3491942 -4.410903 -6.1230683 -2.721485 4.5283523 -1.5723308 -3.2006114 6.538846 6.1674805 2.2383907 3.739633 4.04058 1.3222032 -1.5437593 -0.1427297 -4.72727 -2.3411653 -2.3999343 -2.9978642 -3.9835842 2.4696712 5.317316 -1.312447 3.1791134 1.9257828 0.2756098 1.1290002 3.7871304 1.0258098 3.3460855 -4.7040625 2.693871 -4.6698704 -1.8146918 -4.861733 6.287056 4.0517063 7.8260546 -3.4804823 -5.1509466 1.0772223 1.1102003 2.2319748 -1.4322855 1.2607313 2.8002808 9.659781 -2.7633765 -2.9604998 -1.9792601 0.067876026 2.50176 0.77693623 -0.16191643 1.6266403 -1.5255035 -4.27722 2.2210636 0.7125704 -0.5616866 -5.61467 -4.0093246 1.9628019 0.96721727 1.7097306 -4.5946383 1.5230482 4.1565466 -4.744582 -3.3631084 -8.44756 -0.6983688 5.4635167 -4.336746 4.3263855 1.4483736 1.2555271 8.408545 4.312283 -0.66089123 -8.1203165 -1.6466881 5.7810855 -9.266724 7.7639995 9.019778 -0.2543711 2.6514058 10.022928 0.0885191 -4.7754073 5.6178384 8.565115 1.9830245 -3.4927392 -2.17058 9.756461 3.1027935 -2.586569 0.013498299 1.1216326 6.1134233 11.529884 -12.80059 -2.189025 5.881089 -9.784357 3.6509376 9.405169 -2.8977542 -8.589934 1.5875959 -3.6276236 2.3756082 9.486567 5.117996 6.0163417 -6.8208804 -7.098272 -0.03904675 -3.8533633 -6.670562 7.4884977 -5.454052 12.38373 5.293559 -4.2665057 -1.008854 -0.1714361 1.5062093 6.0630894 -1.210391 1.2966365 -4.6275387 10.3450575 2.880006 -10.348391 -6.4696884 8.398053 -2.4030137 -8.378357 -1.580223 7.7254376 4.1041675 -3.4888768 1.7209575 1.0501329 2.6567204 8.796452 2.6897142 0.10841201 -2.8508399 -5.1575456 -0.54364187 1.568974 3.6608403 0.8948146 -2.9408896 -6.395034 -8.6264715 1.9805512 4.8499722 -1.064269 -1.6694144 0.44414216 0.63758725 5.482178 3.894575 -1.7978781 5.143006 3.127043 -2.367691 4.31371 2.5006073 -6.629321 2.176357 2.380808 -2.2604842 1.5120991 -3.627395 -9.0044 1.0800595 -12.0678625 1.1996716 3.3998697 -0.21079968 -3.0460565 -1.0807906 0.059612945 8.459282 -2.961809 -5.6440544 -1.7704192 2.2654188 3.800462 0.8948826 1.4187635 -0.057677403 2.5968256 -2.5760653 -2.0410454 -0.08312853 2.3615322 -4.6154838 2.9458408 -1.2090153 -4.0639954 3.284174 5.673182 4.9935994 2.0126166 0.31932664 -6.129041 -0.57261777 6.7677097 -8.348615 0.22460184 -6.3578186 0.5045427 -7.0178256 -3.2641432 2.4657931 -1.7845764 -0.20823206 1.2379975 2.1078687 3.6375883 1.6480224 -2.17585 0.36020017 3.505828 6.121235 12.581496 -2.1609962 0.052851602 1.3186595 0.31304866 0.28689575 -8.19257 -7.0033503 -3.51341 4.428214 8.65376 -3.5122972 4.301723 0.31952274 8.299048 -0.879877 7.473176 0.1860367 7.8737154 -1.1944242 2.3031237 -7.4780254 3.3372238 0.99984425 2.3482735 6.5887675	(4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine is a L-glutamine derivative obtained by formal condensation of the side-chain carboxy group of L-glutamine with one of the amino groups of 2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethan-1-amine. It has a role as a bacterial metabolite. It is a L-glutamine derivative, a member of furans, a primary amino compound and an aromatic ether.
5283327	0.6858118 2.7977512 0.22473401 -1.6126513 -0.9845502 -1.3246644 -2.0325725 0.94307286 -3.9700315 3.7391648 4.450406 -2.198832 1.9941652 1.5544233 0.72913325 -1.8390733 2.4199357 2.6625397 -4.817183 0.53859276 -0.6167182 -0.71065235 0.09253383 -2.8161829 -2.3447583 1.8583689 0.5660309 5.0105257 -1.3794 -2.774755 0.039281398 -2.1950173 -1.2474251 2.4490414 5.6523523 3.276887 -0.21008655 3.3976176 -0.33918178 1.9089743 0.7015247 -3.4758492 -0.5049488 -0.87405103 -3.2145584 1.9700786 0.6042011 0.39613834 -0.9248823 1.7808881 2.9584565 1.3260359 3.20305 1.518734 0.730783 -1.8946524 -1.4922098 -0.2765093 -0.3143405 -1.6456168 -0.0143443495 -2.7230322 -0.30538517 4.490171 1.1986243 0.73775905 0.8421597 0.030562345 2.5382764 -3.5576372 1.3920258 -0.26718512 -1.5680057 0.81500006 -0.17363496 1.0710194 -0.99151015 2.7784214 1.6592441 0.64738363 -1.6386392 0.43093494 0.97412896 3.4270415 0.2351208 0.010515021 -0.19701004 -0.8907679 3.663098 -3.1458616 0.9940619 2.1924555 3.5039546 -1.0158565 -0.9933738 -0.45705846 -0.13683745 0.5357882 1.619152 0.76857245 1.5042797 0.5156347 -2.1048143 -0.06514286 -2.6976454 2.0101197 -0.036539935 0.07975659 1.877165 2.2602124 -2.6064203 0.118620604 -4.87824 -1.9848961 -0.7848582 0.71008795 -2.0034392 2.7088776 2.049681 3.499408 4.552735 0.6085384 1.3552184 0.14594778 2.9929395 -7.2656546 3.7256742 4.6536016 -1.7434491 3.4075003 4.017001 -2.6203377 -2.116029 1.0507506 2.465871 -1.5354449 1.8542639 0.18643126 4.6943326 2.138542 -1.4192114 0.16188484 0.65942967 2.1116688 2.6643844 -4.998748 -1.240665 3.3475797 -3.979769 -0.9342527 -0.5733093 -0.9905471 -4.7473583 0.93260753 -0.47274786 0.1471312 0.6071234 2.5630703 5.4414787 -1.5192078 -4.28762 3.05939 -0.95954627 -2.1061897 3.4514637 0.30516815 0.200877 3.98862 -1.964015 1.561709 0.8190558 3.4670372 -0.28858167 1.3185269 -0.7009756 0.12030214 4.1774817 1.0631886 -2.3759549 -2.385178 0.17768693 1.1364062 -1.4107453 -0.007843244 2.6020627 0.5260034 -1.6879474 -0.3198053 1.4437841 1.8380697 0.1982381 4.519281 0.37046236 -0.53964937 0.98248535 1.9492023 2.3112326 1.3970993 2.0977972 1.5303085 -0.7019905 0.2857064 1.2570748 0.2571237 0.8608828 -1.2785513 0.19765364 -1.0519993 1.341994 -0.6542671 -1.6882114 1.5417172 2.9657938 -4.028331 1.1284428 -2.1440718 0.5564891 -2.0984652 2.1574745 -1.819628 -1.5561908 3.644577 -2.2016811 1.9583478 -5.396869 1.8960243 -2.6999173 -0.7284993 -2.1892765 1.5793116 1.0928489 0.08195759 -0.11694682 -1.7478563 1.2272435 0.18791789 3.2262304 -2.1347702 -2.3409169 -2.429095 -1.9475331 -0.43895262 1.2758831 -1.0316763 -0.32694206 1.9553246 -0.7073056 0.3325494 -1.8475927 4.6947823 2.9033024 0.20864812 -0.0050028786 1.487294 1.8600451 -2.3710058 3.6762657 -1.2810817 -2.6709871 -1.5829198 1.2609048 -1.8163744 -2.5936806 -2.0532012 0.5081838 0.9580016 2.4892857 -1.1753272 3.4881308 -0.31493363 -1.9715184 -1.9156449 -0.46819037 0.49015838 -0.8451933 4.1823874 0.18452379 0.8323096 3.3825133 -2.0103192 -3.3637934 2.07193 -1.4289014 0.79142994 3.1523354 2.3015802 0.28061247 -1.7896626 3.1164474 3.8883855 1.3511496 0.6198254 1.6834918 -0.71971095 0.9475926 0.11223772 0.9088133 0.8296397 0.20793778 0.5982765	Oct-5-enal is a monounsaturated fatty aldehyde that is octanal which has undergone formal dehydrogenation to give a double bond between positions 5 and 6. It is a monounsaturated fatty aldehyde and a volatile organic compound.
72193731	8.637412 20.058477 7.1160874 -10.113214 5.994125 -25.437096 -4.408977 18.121986 4.4573154 13.951908 17.304344 -14.823189 -2.0501842 5.3374257 4.0876627 -13.260443 4.334174 0.43906364 -31.730875 11.29491 -23.466784 -19.590773 -19.420206 -19.786964 -16.869722 10.568656 5.132792 18.53356 -9.604198 -17.113056 -2.5150764 -5.359144 2.9499915 17.390034 19.653843 9.129865 2.6790416 23.094824 -0.7259043 9.175004 -15.2305355 -3.2064085 -2.9834664 -8.280685 -20.3239 1.7597303 7.274333 0.37763652 -5.307309 8.421216 24.803408 -0.45380285 15.685462 12.922996 20.347977 -6.9539585 4.130501 -3.4486754 -9.336338 -11.899144 5.897106 -14.233238 8.615821 14.932028 -1.5800718 -0.7230129 8.037634 1.0360358 6.823206 0.80517673 1.2488219 8.047868 -20.681011 7.7465754 -3.9543226 1.285586 -18.73221 7.199998 5.771186 6.234776 -10.190277 -13.5963 -2.1722248 8.081867 3.4244103 -2.3564494 12.700169 11.23211 16.88074 -9.070001 -4.1475315 2.3536034 7.107815 3.3651116 -8.348723 0.35463676 15.89921 -2.1075714 6.288481 5.226021 11.270568 9.27889 -11.996629 -2.4435866 -6.645995 -2.0472572 1.2766709 -3.0248494 9.443671 23.575003 -19.361326 -2.8517385 -14.06741 -2.0575097 15.880705 0.2163363 -1.6788197 -0.30600673 15.102603 15.130188 22.928352 -2.8584335 -27.09526 -1.387813 11.807876 -26.447191 29.551933 18.46086 -0.77017975 21.343584 16.029657 -2.7194822 -17.852846 18.565187 25.591843 1.7730325 9.7287655 -0.10937312 30.89538 14.143881 -2.128439 -5.830089 4.292703 18.998144 29.913652 -26.483004 -5.379463 29.018276 -23.352236 3.419561 15.861894 1.8155508 -24.551107 1.0321722 -6.7692904 5.7817793 20.34082 22.833061 26.02749 -10.130289 -17.576553 3.875629 -21.456102 -13.484364 11.22768 -13.375837 27.740019 14.251329 -20.099669 1.7303084 7.9937043 13.727429 10.593306 -6.8931346 1.2387037 -7.757593 26.828953 11.399294 -1.8461765 -10.380546 3.712295 -0.40612572 -8.636425 -2.1306863 13.329598 1.4009932 -4.3705473 -1.8545773 4.8236136 3.2496471 16.368885 17.14563 1.0295626 -2.9391766 -10.0196705 4.7291846 2.983312 -0.5345292 -1.7543491 -2.3219185 -13.151193 -11.341854 12.488652 19.71484 2.5800934 1.0105053 3.6809556 -1.6659058 13.637144 14.006243 0.85065013 2.46082 1.0233717 0.54776883 0.41195202 9.252678 -7.95654 5.7340293 15.791985 -0.28346413 -2.8672287 -6.4742985 -11.254308 8.913879 -21.953854 -10.448989 -3.9221897 0.4122467 -2.0665998 -0.13184798 -2.2870433 13.460978 -8.491902 -8.281807 2.5199451 2.228223 22.449148 -5.113305 -2.1593041 -3.2765923 8.552761 -1.1078209 -1.4006587 -8.33335 14.209457 -1.3091434 4.3606267 -5.7160788 -4.546366 0.7746644 16.585253 7.317463 4.928301 0.62930405 -2.6027834 7.724338 7.499499 -21.415497 -6.576785 -6.688111 0.3792854 -10.747525 -1.6779354 -4.5472064 8.145543 -3.6118066 4.902358 1.5435127 12.383071 -8.038508 -2.746717 6.515943 17.28307 1.9208359 22.402315 7.9462385 -0.9328859 -14.808925 0.8076259 1.912545 0.44983712 -7.463126 -10.012207 -1.8782797 16.387815 -7.7528963 0.18953857 -7.9205847 9.804042 -3.7303426 21.451027 1.8830308 16.26989 -6.1610837 4.8953714 -19.001724 -1.4893347 8.93988 9.048821 9.590795	Decanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of decanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of a decanedioyl-CoA.
6483057	2.727255 8.394645 3.6116414 -7.907331 -0.8083706 -5.6240015 -6.2880206 1.3936185 -9.40678 7.115368 13.10474 -7.279581 2.7764988 1.2490827 1.1407758 -2.7859213 3.8372145 6.4680223 -13.095455 2.3823912 -2.1615672 -1.5224609 0.30425978 -11.274102 -4.7575045 5.8844047 1.2603074 12.43913 -4.919667 -5.9808345 1.5667404 -6.484173 -4.7514057 4.1306067 14.68418 7.7478733 -2.0176342 12.114925 -1.34445 4.405738 1.3047155 -11.353727 -2.2540123 -2.9058943 -9.043757 2.479976 -0.47408846 3.4715695 -2.9324427 7.3851066 8.804598 5.4170666 8.345032 4.9134703 2.8920016 -7.455165 -0.7192654 1.4455616 -0.097763576 -5.4571133 -0.62124324 -11.30064 0.8133395 14.638237 4.1174417 1.5838273 2.1437144 -1.7693844 4.748845 -8.463562 2.5987055 -1.6013029 -3.9659147 2.7285893 -2.541895 4.145172 -3.1701274 11.0320015 4.061563 2.162448 -5.8377147 0.8813737 2.8092375 10.421171 2.453723 -0.53827536 1.2222173 1.3856554 14.90374 -8.580632 2.5745382 2.6562428 7.8719964 -3.7866058 -1.4904212 -0.7847897 -0.6060194 1.4366347 3.4332578 5.206655 5.884759 2.6590743 -6.298917 -2.165848 -8.667643 5.8642416 0.23006868 2.805919 5.0983667 8.615215 -6.249223 1.8116037 -11.650481 -5.570339 0.8771779 0.92227966 -8.740496 7.9860506 7.407242 10.70741 15.397706 2.1408527 0.22744678 0.9164225 8.812414 -20.697517 10.542051 15.244911 -4.6617494 11.01159 11.205395 -7.839857 -5.3548594 5.0030932 10.321353 -3.8079398 3.6772296 0.854142 14.736151 4.193825 -5.897705 1.2833705 3.709937 4.80949 11.436114 -17.291616 -4.7621837 12.975819 -9.968448 0.28816423 0.4854417 -0.7328236 -10.468124 2.8154151 -3.4638195 3.0199707 2.276324 10.766196 17.044035 -3.7166617 -11.494333 4.267193 -3.255964 -6.294366 10.323136 1.5306855 5.083185 9.809171 -4.35766 8.426731 2.9768386 8.6098175 -0.2488334 2.1449764 -1.8161592 1.8465014 14.694069 4.5685663 -9.760686 -8.001175 -1.0088813 2.5000618 -5.1360345 0.24753417 8.100021 3.1028802 -1.518325 -1.2169411 5.5055203 7.161639 2.441533 13.041024 -0.46106675 -1.0085608 2.6563103 5.5428143 5.6634035 5.2860255 6.308779 3.223225 -0.93217736 1.6504668 3.433587 1.3346933 5.270979 -5.9199014 -0.49054563 -4.792551 1.3164543 -1.1174369 -5.2375174 1.5966257 6.486723 -10.501785 1.548565 -2.5642881 0.035099618 -5.3858995 8.307812 -5.2566514 -4.13655 9.642062 -5.88953 5.6280947 -18.548107 4.804628 -8.877657 -1.2946807 -4.9441495 6.028029 5.3235526 2.2750428 -1.7055566 -5.603507 2.6877177 -0.32199267 12.135954 -1.5532141 -9.843318 -5.0697536 -2.0711687 -2.2814386 3.2586565 -3.104662 2.5609303 5.953095 -2.0913663 -0.7692696 -4.565234 13.2348175 8.775447 1.3063632 -0.27240568 1.4772708 5.5702605 -7.09997 9.417577 -5.8903055 -9.242012 -4.713592 3.6535513 -5.455271 -2.3177552 -3.9261236 5.3456793 1.386576 6.090793 -4.3287835 9.141714 -3.2006764 -5.5721946 -2.6270216 -1.0145202 1.4941103 1.2075897 16.388205 -1.6129848 -1.4671602 8.979675 -4.677151 -6.377195 4.8296695 -4.5546026 0.70876884 9.905686 7.1954365 1.5935469 -5.4967475 8.106029 8.139664 5.1114206 1.9309312 7.1026945 -2.1195114 6.098617 -4.3329606 2.2652092 0.8430013 1.4370813 3.114942	2-arachidonyl glyceryl ether is a monoalkylglycerol that is glycerol which is substituted by a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yl group at position 2. It is a monoalkylglycerol, an endocannabinoid and a 2-alkylglycerol.
8076	0.6957505 1.5095538 1.0209265 -1.6190377 0.3206012 0.52088 -0.98161143 0.05781953 -1.4134676 1.5047196 2.1198196 -1.8085461 -0.39484933 0.95301545 -0.38326663 -1.2352057 0.32133704 0.008961737 -2.3482628 1.039779 -1.3801566 -0.7245134 -0.6977976 -2.178636 -1.349963 0.37399703 -0.21426105 2.4004211 -1.3902657 -1.4971455 0.20500728 -0.50459844 -0.95113516 1.733174 2.3112292 0.7343154 -0.6076157 3.2515233 -0.61228824 0.09389271 -1.1796788 -0.8473437 -0.15312043 -0.84200937 -1.5963322 0.2974366 0.5790492 0.08411504 0.44248602 2.1723769 0.9894883 -0.17561662 0.5595837 0.3247837 0.1740357 -1.0358831 0.42411497 -0.7307024 -0.6881601 -1.1535213 -0.7076213 -1.6379472 0.88502634 2.7264671 1.085063 0.022438876 0.37967288 -1.4229445 0.5663195 0.25713056 -0.19138908 -0.011772335 -0.63704824 1.0388703 -0.62449217 0.39058083 -0.5154861 2.6588569 -0.0294725 -0.22480011 -1.1234916 -0.38004506 -0.29244113 0.13190219 0.033753164 0.10719313 0.6073356 0.9625128 4.2265186 -0.7598074 -0.537435 0.7258494 0.68036294 -0.16414258 -0.053968683 0.117085755 0.57645184 0.013758039 1.5275929 1.1715088 0.6648802 0.5229888 -1.1012232 -0.6526277 -1.5245425 0.87527514 1.3162287 -0.05691509 -0.03915274 2.7050252 -2.1233482 -0.0364248 -2.2934484 -0.5302096 0.8643211 -0.3097952 -0.73397446 0.6010037 0.24247968 2.0541856 2.2246509 0.42596105 -2.0592394 -0.17287572 0.7820066 -3.3358176 2.8186483 1.6175227 0.12625086 1.8553954 2.661331 -1.481934 -1.8882307 2.674393 1.9041991 1.2117857 0.36699355 0.8079403 3.49774 1.3466793 -2.1971018 1.0260987 -0.3812029 0.39770058 2.6228597 -3.0398648 -1.4231259 2.8926115 -1.9885314 1.6886913 0.94847864 0.7172183 -1.0463533 0.61804855 -1.0269401 1.2720363 1.726894 2.7070653 3.6100378 -0.6720146 -2.761614 -0.50906837 -2.1888416 -1.1952544 1.8534671 -0.21383758 2.4403884 1.5716852 -1.9913348 1.8941197 2.1747916 2.125646 0.3111317 -0.3851481 -0.8653003 -0.8026551 3.4436488 1.8730419 -1.8510925 -2.4207006 -0.2548556 0.0939001 -1.4459355 0.16974461 0.88396764 0.5287139 0.26789168 0.5614163 0.20465271 0.2851786 0.4750867 2.432458 -0.39081556 0.7378707 0.32729584 0.39442688 0.084358975 0.5231157 0.3746686 0.8097178 -1.5015768 -0.3858105 0.6186321 2.078188 0.6410582 -0.39773202 -0.6652453 -0.02917087 -0.60254425 1.3244302 -1.246297 -0.74015653 0.2512647 -2.0153174 -0.17625827 0.4408179 -1.3844049 0.4158988 1.5252597 -0.17031264 -0.35157058 1.0253282 -1.1362638 1.4897056 -3.497638 -0.07512748 -0.86151856 0.62247556 0.0713932 -0.45399624 0.67694503 0.36601502 -0.39205962 -1.2212373 -0.13569152 0.6481179 2.3094645 0.24211432 -0.8898926 0.06890203 0.8759675 0.057139136 1.0104902 -0.5351163 1.2560134 0.012033701 1.2867222 -0.5079114 -0.79917765 1.0831367 1.1046386 0.0883417 1.0886248 -0.8104015 0.6188415 -1.0654027 0.6467468 -2.0091987 -0.8403603 -0.7572894 0.1908839 -0.70400226 -0.98685086 -1.0581127 2.3953433 -0.13453443 0.883361 -0.3112786 1.188815 -0.42356923 -0.25813222 -0.65436256 1.3144996 -0.2538204 2.5732038 2.2549393 -0.25846446 -1.8143425 1.3663614 -0.12971619 -0.75202554 -0.88774455 -1.0924329 -0.4304419 2.7317462 -0.10601759 0.71346426 -1.158705 1.3855548 1.3295623 0.45179904 0.9764174 2.1729944 -0.5133347 1.9496794 -2.341233 -0.34563935 0.7305987 0.20752035 1.7602471	2-ethoxyethanol is a hydroxyether that is the ethyl ether derivative of ethylene glycol. It has a role as a protic solvent and a teratogenic agent. It is a hydroxyether and a primary alcohol. It derives from an ethylene glycol.
5319925	-2.0632565 1.2723215 -4.0844555 -3.105266 -2.5495327 -8.868703 -6.133175 3.9821935 0.69026923 4.057322 10.277811 -11.117596 0.5909515 15.566175 10.691096 -3.5356758 9.580357 -0.6610299 -16.680162 1.6614926 -3.8814828 -11.618654 -1.5120002 -5.80655 1.9635403 -1.4312162 -0.5881139 13.606061 -2.88157 -5.0318856 -0.9338539 -1.8027219 5.196048 3.6755772 3.9154959 5.2483196 0.3750971 3.3608956 1.8353972 -5.1770453 1.7297497 1.2317499 1.1481192 -13.752575 1.7429042 -2.3493314 8.369689 -4.2871575 3.3334718 9.998147 8.239375 -2.702173 7.1235085 8.753351 -1.0635852 4.9212 -8.811913 -5.813663 -3.8897445 -3.4385295 2.1155467 -4.800003 -2.7937996 4.0169487 -3.4554913 -1.5732183 4.495861 4.0454865 -0.8905333 5.370479 3.1747131 -3.0629556 -5.3478665 0.48683566 -1.384029 -5.961022 -6.9744678 12.997373 10.824735 7.1588726 0.43784156 -5.11955 -1.6381965 2.7225285 2.9784918 -2.3512194 0.30413827 -5.7063017 11.241878 -4.1952662 0.048830897 -6.626063 1.1351223 -2.2942376 2.971271 2.9737287 2.7798605 1.786705 -6.221917 -2.0768723 -0.7163336 -11.662214 -10.312251 -2.92541 6.7546215 4.623975 0.26261663 -5.207628 3.3447852 -1.1870931 -7.06541 -0.3884149 -5.306213 -1.3052502 7.946589 -5.9067926 0.7852122 -2.4382877 5.726052 12.875621 6.765459 1.1983976 -2.5664415 -1.8329628 10.786957 -11.569264 8.273173 6.814554 -6.5444155 6.343436 4.654322 1.6455178 -11.908335 2.3043578 14.993372 7.3842187 -2.7247899 -1.9212825 8.167484 13.05745 -6.344891 -3.917373 -3.4018848 8.922495 11.336159 -12.148832 -2.9361825 -0.5593212 -9.942428 -1.122025 6.0535226 -5.2502184 -20.069803 4.9964337 -2.9595034 0.6898304 7.7072554 3.9165277 2.7187405 -10.288523 -4.8035817 2.2117639 -1.2905204 -7.70586 9.794786 -2.5362263 12.359053 7.9565625 -6.1990404 -6.0991526 1.2871063 8.588909 6.6124353 -1.4734743 -0.60826516 -2.5953174 6.3386164 3.3328614 -5.499456 3.796825 4.3327427 -1.5260155 -13.148063 -5.933365 6.1927443 -1.8198549 -11.34164 6.4818273 0.7803521 2.4024742 6.7243185 1.4944136 1.159829 0.3768835 -4.8877773 -1.9980524 8.426395 -2.6108937 -1.5953071 -0.29864213 2.0942922 -9.67747 3.050525 5.4146924 -2.3547728 -0.13450316 1.4102407 -5.63209 5.2814693 0.7311744 -5.5449495 9.141861 0.54988766 -4.5573177 6.591876 0.6273557 0.51896036 4.9465322 -1.4346254 -3.8190653 3.0906897 -8.74604 -7.876851 -1.9163862 -7.2803583 -1.2189887 8.304381 -3.4579213 4.7854033 -4.251152 5.992309 11.148212 3.9801877 -5.151786 -2.9740853 -0.5613731 -1.5648172 -0.807761 -2.6846547 -8.919167 0.44935557 -5.132926 -7.6024804 0.20012835 -0.36284298 -1.7101831 4.5033636 0.9861206 -5.9426274 0.8972753 1.9553716 7.4980474 3.8281102 0.82725686 -3.6774108 -1.4528191 5.372055 -7.192981 1.9843038 -9.101008 -1.5934156 -8.358499 -7.7409616 6.214063 -9.975711 1.4202443 0.89920473 1.651257 2.518676 5.0156155 5.3884797 -4.966607 -0.7312257 15.384938 11.191182 -1.985056 5.1629634 9.345725 2.9664273 -2.5926075 -15.068579 -4.524636 -7.852664 8.348485 7.428654 -6.3393955 0.4041102 1.9115998 12.457158 4.9548535 3.5880156 2.1761222 11.043219 -1.2913126 0.79159087 -7.7303314 5.055164 -1.9083577 3.3236089 5.31457	Cudraflavone B is an extended flavonoid that consists of a pyranochromane skeleton that is 2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, a 2,4-dihydroxyphenyl group at position 8, a hydroxy group at position 5 and a prenyl group at position 7. Isolated from Morus alba and Morus species it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is an extended flavonoid, a pyranochromane and a trihydroxyflavone.
13847803	3.3845081 5.4503107 2.2868822 -12.157311 3.4733648 -7.874955 -3.8323696 10.061119 -9.366965 4.745961 7.9711394 -15.209324 1.9352658 -6.224282 -3.8348172 -7.60672 -2.7339182 9.041321 -13.511528 -1.451819 -9.01709 -5.4425793 1.4427646 -21.930262 -2.9286988 12.619046 0.6735217 13.311184 -10.234413 -9.116902 1.2588003 -8.077778 -1.0339872 10.15744 9.96853 9.657408 -9.000295 23.08467 -3.1741314 13.449105 -5.1155443 -14.721342 -0.7047831 -4.302161 -17.903502 -0.84051645 -5.0707703 5.894719 -1.2118027 11.256162 11.103274 6.286357 8.708875 9.8652 7.8180294 -11.974751 3.2850776 -3.3924892 1.151443 -4.5655622 -3.7477784 -18.512383 2.2925959 20.904222 9.892382 1.6467304 -1.5503472 -2.2700171 6.1994505 -2.8714828 -0.4247783 -2.5194545 -7.8315983 10.621504 -3.8813512 -0.041842148 -1.2233468 9.372908 2.0099564 2.3948262 -11.581176 -3.6851203 0.39180103 11.421855 4.163548 -0.8751075 5.7285047 5.737514 19.217712 -9.664101 4.6890254 11.564673 9.225958 -1.4888887 1.6360925 -2.099742 2.663718 -1.3936082 8.953831 12.15299 8.721552 8.046358 -8.580189 -1.6850123 -15.4379225 9.448416 2.6484687 2.3165083 5.117037 16.038084 -7.4633126 9.874973 -13.229066 -2.621575 1.2764335 -1.3839122 -1.3893223 6.704786 9.854137 15.400033 18.379774 6.6839314 -11.602638 -1.6865797 5.3247614 -22.82925 11.739176 17.687405 2.5806375 9.231229 19.500576 -11.522594 -6.909261 7.1749344 11.037706 -4.354094 7.5429916 5.999325 22.806866 -1.5066328 -11.920628 2.0540946 0.44239533 8.403839 17.731394 -24.83429 -8.892437 17.124903 -12.81527 3.3297484 5.1301064 -0.4458946 -11.310314 4.9821253 -8.897093 5.858647 10.772997 17.311954 24.158014 -0.65093875 -17.06685 3.4029536 -9.551367 -12.713169 11.550626 1.208028 10.510306 15.5792465 -8.288576 12.165553 7.143288 14.335601 -3.1174994 2.5540366 -4.408267 -1.8602145 22.75428 8.78897 -21.542406 -22.758394 3.5238533 1.5679445 -8.211108 3.305735 12.491315 8.443027 -4.740723 1.6348861 9.30316 15.606628 4.5589514 21.739923 -5.003704 -1.2571462 -2.0478697 1.7374542 2.28554 12.179215 8.862446 2.4721224 -12.813999 -1.491434 5.689655 6.8457594 2.611214 -13.360455 2.3628213 1.0987365 0.5813368 2.5119803 -7.6574903 -1.2044773 8.729007 -15.893399 1.3727273 -2.078667 -13.085238 -3.7437165 15.291282 -5.8705215 -6.2434216 10.283204 -9.849012 8.563356 -30.692562 4.2666044 -8.45384 1.7006001 -12.020917 12.477198 0.5178546 3.282248 -10.6665 -8.967411 2.0095177 2.0238285 19.857944 0.959936 -7.2136183 2.7448452 -1.862931 -4.9947867 5.139099 -3.4278486 5.094938 4.202787 5.1493297 -4.58309 -7.7980866 11.313613 10.620532 -2.4190106 -3.4621558 3.1573331 2.2131214 -4.3547974 10.847723 -11.968881 -11.283248 -7.3767047 2.796155 -10.123378 -0.5131879 -6.9654245 9.840196 0.23134351 0.7517735 -11.667605 12.652643 -5.615999 -9.283001 -7.004583 3.9215062 5.320343 1.3502951 17.743378 -7.7339983 -7.477416 11.140618 -7.7295175 -9.8467455 -1.8586333 -4.119709 -4.7064815 13.676049 6.997206 2.8283703 -2.7114115 10.373321 8.215128 14.743607 4.325154 9.992948 -0.6088004 5.321749 -14.177022 10.28477 -1.2576262 7.610353 9.78826	12-(octadecanoyloxy)octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester, a monocarboxylic acid and a 12-hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is a conjugate acid of a 12-(octadecanoyloxy)octadecanoate.
70698319	-0.9984069 15.656107 4.0240083 -8.195317 -0.877111 -34.59628 -9.275117 7.9311357 6.408201 6.8829603 14.89978 -17.310072 -2.601634 16.83493 11.628108 -6.7890143 11.291801 -3.0882769 -39.397545 18.109133 -12.868436 -21.806553 -7.8904138 -18.93718 -8.144665 2.5428433 3.0706139 20.81674 -4.9892025 -13.77159 -2.2019827 -6.777953 7.8485003 13.326664 17.788025 7.329379 -0.9260971 16.941631 4.9467583 4.212923 -14.002659 7.066317 -1.7919654 -10.147411 -2.1833937 -2.7451725 10.13181 -0.99583554 -0.7673982 24.586718 21.260065 -0.17485565 11.199821 10.015391 12.599026 1.8370194 -10.215929 -0.90726405 -7.5754323 -0.6738858 -1.986811 -8.941214 -5.400187 7.702934 -7.0465426 3.045868 6.3625402 3.99881 2.575138 -1.8132017 9.163849 4.4893556 -12.662324 6.3485637 -7.228228 -10.92089 -29.139004 25.623102 10.823378 16.649467 -7.014421 -16.83518 -4.382564 3.4822578 6.847821 -4.064359 1.7906924 3.2794993 19.99836 -10.924061 -3.864492 -10.381642 -0.16872635 5.3037076 0.17337985 -4.324376 12.905559 -1.5493464 -8.176999 -2.8034358 8.305925 -11.444991 -22.3443 -6.2804604 7.848089 5.382903 -0.866679 -11.300047 6.311409 5.850124 -11.153034 0.3017047 -6.959458 -3.3775058 23.797796 -10.445389 -0.23462278 4.1625166 13.881627 17.097374 18.366474 -2.323645 -16.630133 -10.970389 16.889885 -31.287718 23.127045 20.14194 -13.855725 10.455692 6.9537907 1.5392462 -22.941664 14.083655 34.692566 15.384136 1.9016582 -10.136641 22.026485 22.600637 -9.370367 -2.2450554 -1.3389153 12.3340845 37.58997 -23.000998 -8.440696 15.459254 -16.884989 3.4482021 21.707006 -1.8907235 -29.45947 4.023744 -5.740154 11.1880665 24.515593 10.4702835 20.064255 -16.407581 -24.411661 3.768084 -9.319054 -8.472094 19.051077 -9.827995 40.750664 16.723412 -15.102323 -3.4940953 7.418761 14.697025 16.787045 -2.389952 2.0929592 -0.7996093 21.207945 12.5539255 -9.761698 0.5797719 3.54183 -2.6866426 -25.487164 -3.8256404 7.406821 -4.769644 -10.834464 -0.3557709 0.030594708 2.1530027 17.766603 7.3116107 5.9813514 6.3167586 -10.456423 4.5081415 13.30873 1.3735597 -0.39196134 -1.8534092 -4.5086107 -14.51889 8.544683 17.537216 2.5553017 -2.6064723 -1.4570098 -2.0261745 8.940894 11.819459 -1.9493256 5.7456584 -2.6434178 -5.5045676 6.0575714 8.113934 -7.3075476 0.07995893 6.532154 -8.105479 1.6501013 -8.44168 -15.954387 7.1152906 -17.36518 -6.954126 2.2967708 0.9322105 3.6494594 -4.4265203 7.988092 18.570648 4.224978 -6.377146 -7.5884457 0.4240698 11.926599 -1.5779073 -13.872038 -8.778446 0.3334321 -9.696424 -8.70189 -1.616874 10.918883 -4.18235 5.4229026 -4.8654346 -9.416504 1.5419006 9.745559 14.326438 -1.803571 3.4943962 -1.4854871 6.1880445 7.378256 -20.804384 -3.7598019 -9.985689 -3.7490368 -15.974755 -5.1438637 2.6064444 -9.642873 -1.6725057 3.2649662 4.324725 8.683745 3.3687236 3.2139242 -2.4722655 6.6012893 20.85057 26.311539 9.749321 4.6603312 -0.046718925 7.2563577 2.8076665 -14.733785 -12.621596 -7.1485705 8.372894 16.180853 -11.345176 5.5203676 -8.754092 19.986208 4.7637873 10.863166 -1.5168294 25.574303 -5.2293816 8.5407505 -19.260181 2.2787175 -7.692401 12.523488 12.498637	Salvianin(2-) is a dicarboxylic acid anion obtained by deprotonation of the two carboxy groups and the 7-hydroxy group of salvianin. It is a conjugate base of a salvianin.
118987302	-1.7168001 6.414554 -5.4207797 2.6551301 -1.5603979 -3.4387298 -3.8592036 0.4718715 1.7041304 1.6310208 -1.0869297 -3.9430957 -0.33640125 4.9505687 -0.99230736 -0.11218409 1.8796836 1.8331441 -7.0111103 3.389472 -2.3524415 -2.8179672 -3.5183372 -0.97737896 -3.1924496 1.4991271 -1.6572399 1.1392065 -0.98338646 -3.6385632 -0.8840039 -1.4566654 2.6662276 6.2268515 4.495611 1.7715132 -2.265619 0.047553256 -1.5724094 -0.56235886 -0.11144204 2.0416794 1.153489 -0.53258175 -3.272146 -1.2446867 0.7783467 1.2869222 -1.5722592 -0.0977625 3.7859318 -2.7196188 1.9873908 2.0351949 -0.52603614 -0.8684001 -0.42791903 -2.9585807 -2.775773 -1.977622 0.60046554 -0.058879368 -0.3760963 3.2101784 -3.214973 -0.4744879 0.88582736 6.6006417 -2.766207 -0.19913185 0.19607763 3.325155 -3.613684 -3.9637277 1.2237028 -3.941905 -3.3249254 4.843745 5.614784 6.5220156 0.7172562 -4.1367536 2.5849051 5.7697706 -0.64223874 -0.11911905 3.7796164 0.8565947 5.1364326 -5.1404915 -2.3653185 -0.11677145 -0.047647744 1.0189373 -4.7239466 3.6689258 1.32564 -1.3312818 -2.0858762 -1.5442691 0.5853099 -2.7055485 -5.096213 0.6562811 6.898468 -1.9082696 3.8982515 -1.78627 -2.4000335 3.955813 -1.1192238 -1.9981221 -2.7843695 -1.9814577 7.222482 -1.429566 2.3782668 -1.6175139 3.8467743 3.4257092 1.6752067 -2.4988801 -9.221953 -1.8916317 4.5110154 -4.6514673 8.465874 1.737297 0.7589379 4.814637 4.6144032 -0.68840843 -4.637996 2.7032208 10.585005 0.46150059 4.2392488 0.60240155 4.2058263 6.3754234 0.8466934 -1.9257197 0.5066899 2.8746316 6.7685966 1.6334867 -4.0376124 7.6382537 -2.962897 0.17883185 4.673096 0.9599037 -9.536176 -1.0417558 -1.2316289 -1.223133 8.038694 2.1696632 1.6310761 -5.1145625 -1.6253195 -0.08851389 -8.06132 1.1014329 1.5982035 -4.794242 9.206939 2.5525737 -3.664462 -3.2309701 -1.2521446 -1.489042 6.0774174 -2.3239412 2.0484204 -1.347648 2.3562546 3.554131 2.2860503 5.067298 -1.3131813 -1.1425762 -2.2391267 -4.6869164 3.2653856 -4.6280804 -1.2722812 2.513019 3.5010166 -1.62942 6.672989 2.1701126 0.71919966 -0.785554 -2.8573046 3.141713 2.3621016 -1.1791422 0.22510356 -0.30050585 0.19938605 -6.315055 1.9721489 3.843594 2.1919227 2.4598222 2.338582 -5.446273 3.1610415 1.8351673 3.3916264 5.2467847 3.307002 2.4653273 3.2059436 2.1465092 0.54287267 2.0185714 -1.6766368 -1.9301065 2.2254322 -10.209912 -0.8659663 0.53229004 -7.1741295 -5.123129 0.20062834 -5.1562047 -1.0869248 -3.2444396 0.5332191 3.934018 2.465647 -0.21313128 -0.09352113 0.57224184 3.0979397 0.053452224 2.6767383 -1.9235294 0.19286193 -6.256536 -3.8985279 1.2809038 -0.71608424 -3.9971619 2.5639007 0.43646857 0.42706844 -0.9222506 6.2406864 2.412976 -1.8438991 2.5063148 0.48253548 3.2388914 2.3624537 -5.746908 -0.4707076 -2.047752 -1.2993896 -2.4674575 -5.8261204 1.2453923 -3.6647627 -2.2374063 1.7151533 2.015 1.7165083 2.1931381 0.16472483 1.7931513 -0.9878944 2.0840406 3.4195478 -0.88108915 3.908459 -0.23374212 -0.44178197 -2.821801 -1.9093465 -4.169779 -0.6919424 2.3737612 4.166419 -5.4965477 -3.3179042 2.9391377 2.1567116 -0.5846409 -0.04000694 -3.8706942 7.188698 -1.3777165 1.7075924 -4.970995 3.4103181 -1.4527096 -0.6367462 1.9474235	6-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,3-diazabicyclo[2.2.0]hex-4-en-2-one is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metabolite. It is an aminopyrimidine, an azabicycloalkane and a pyrimidone.
6440510	-0.55025274 5.268953 -2.6867254 -3.0861154 0.18687779 -10.246158 -9.303983 2.3766375 -4.1703753 1.617899 8.032382 -7.608875 0.61260504 8.463 4.512221 -0.038456976 5.4368744 1.6341567 -10.412228 7.516086 -4.9348683 -3.5953524 -1.993982 -9.910961 -1.8820226 1.1538476 0.30204585 12.478369 -1.8252223 -5.989014 -0.5653391 -3.2739189 5.414288 7.3688874 4.313304 4.2933974 3.9827716 3.9302506 -0.7154176 -0.7759209 -5.021402 2.6400445 4.298838 -3.4192839 -1.3939029 -3.423161 6.222345 -5.5635014 -0.26525193 3.0435805 6.389282 -1.4615644 3.510387 2.2928567 -0.9804038 1.8183906 -6.049883 0.0053233504 -4.558474 -0.7828065 -0.05852177 0.2911383 -2.7091377 5.8615937 -2.8304188 0.28573635 0.039047003 3.5748577 -0.30718163 0.19805235 2.6635208 4.334131 -1.9028897 -0.27088332 -1.7382836 -4.2656145 -8.640026 9.608762 9.438561 8.068334 0.35111785 -4.8019567 -0.009866349 4.569225 -0.39329293 -5.570748 -1.9933541 -3.9467516 10.762911 -3.1488101 -0.8768264 -6.159625 0.8526882 3.3087068 -1.8263221 2.3901446 -2.689924 -0.9249481 -8.379106 -0.3182217 1.4356098 -6.7887936 -8.673698 -2.7165406 4.762049 3.1996157 -1.585922 -4.712634 0.00014933944 4.4253736 -1.3971097 -4.372905 -4.883491 -6.2360177 9.628477 -8.217316 1.8281205 6.2413316 3.6529043 8.613003 2.6693974 -1.5851214 -2.285102 -0.956445 9.339465 -8.87471 8.601587 7.324847 -3.7449226 1.8197132 2.4802446 -1.3717506 -12.899252 5.1791406 9.98673 6.455708 0.47021574 -4.1837 5.7406545 6.740946 -0.7945197 0.72924906 1.5919479 3.712251 9.978274 -9.365951 -5.6153145 4.647785 -6.6477427 1.7234238 5.47459 -4.791999 -10.602187 1.6727121 1.1280696 -0.44650826 5.573518 0.34499854 3.1153243 -8.034035 -6.476722 0.502257 -4.817658 -3.3465889 1.8099297 -3.9601038 14.404579 7.6591234 -5.7679515 -5.0979123 -2.6011956 3.0877194 7.917801 -0.7662847 1.3819526 -4.25988 5.4130936 3.473741 -6.7726755 1.4323788 6.6649547 -1.5298847 -10.036125 -2.9512477 5.8176746 -0.81725967 -8.680517 1.8117371 -2.6710844 1.7268885 10.458364 -1.1435049 1.1248655 -1.618907 -3.9324944 0.73204154 7.3058133 -3.411094 1.4825406 2.150598 3.6192062 -7.386695 2.2836323 2.8240833 1.488332 -0.28002962 1.5986539 -3.7158055 4.942621 1.6622524 -1.156704 6.2303634 3.4914324 -1.5517867 7.637343 2.485455 -2.0504196 -2.421722 -2.4917052 -2.4740074 5.899175 -7.5510197 -8.807859 -2.394733 -6.747275 0.40994552 1.776515 -3.5869398 1.425726 0.21239877 3.7738657 7.826308 4.062772 -1.0611117 -2.1529403 -0.6854886 -1.2785587 0.729025 -5.194297 -2.058733 -1.898966 -7.9874797 -6.4984174 2.4052987 -2.5467992 -3.1170154 3.6995173 1.1986363 -7.5720973 -0.84600365 4.9902234 9.310518 2.8394961 0.8854249 -4.5738792 -0.8071631 7.6008835 -5.3490844 -0.455925 -7.7291203 -2.0668619 -3.5746953 -6.6030407 -0.39350742 -10.384815 -1.4260287 1.0572449 0.7208365 1.5514766 3.596304 1.3248025 -5.833686 1.6176697 11.688313 9.79486 -4.577463 1.0602837 5.06604 -4.1095057 -2.5207844 -13.560686 -3.5931494 -3.548251 6.7715373 1.5712125 -2.8007414 1.9658346 -2.1073623 6.3934 1.85114 1.5480236 0.40439278 7.379128 -3.877995 2.480443 -4.5794735 2.8767033 -0.61967814 2.9561517 6.4534636	(R,R)-asenapine maleate is a maleate salt obtained by combining equimolar amounts of (R,R)-asenapine and maleic acid. It contains a (R,R)-asenapine(1+). It is an enantiomer of a (S,S)-asenapine maleate.
71464668	-1.2299356 5.777918 -0.35413107 -12.549302 -3.3564188 -14.022037 -3.1465259 2.3258238 -8.102096 0.28595287 8.437763 -14.098142 2.2527308 1.6612793 -0.9381515 -4.935082 -1.954366 -2.9253356 -12.549037 6.248381 -13.340841 -7.779575 -2.2102177 -10.425423 -5.1233687 0.6268616 5.0861297 9.074082 -5.4901633 -8.210609 2.3215718 -7.181275 -1.919495 8.978112 5.63638 6.6938257 -1.2197453 3.6711257 -1.5254675 10.816293 -2.5867934 -0.65119386 -2.8506331 -4.9662046 -12.135226 -3.9699554 4.196874 2.1467812 -2.1916373 11.276034 10.495804 4.839537 -0.19635758 6.8876576 4.5978494 -0.07004854 5.4627447 0.69053066 -2.810776 -4.4569554 -3.5234294 -8.196339 8.911484 8.786482 -7.0413985 5.6417913 8.856599 5.3578196 -1.3648448 1.2680525 -1.0283899 9.754533 -11.118973 -1.7530451 -5.3786864 -1.5446407 -8.109983 2.5397418 3.909987 12.081717 -8.291965 -2.879926 -4.140869 8.606154 6.5273995 -6.6193767 1.0857857 3.633542 12.817751 -1.4056416 -2.1876 -4.003343 -3.298899 4.4973927 -1.2425807 6.6727014 0.5609054 3.4425993 -10.150231 3.4476595 3.2051468 -0.43880612 -6.164334 -5.519179 2.984296 -4.8659425 -5.6319404 -0.21674308 -2.735321 7.192694 -8.223751 -11.337297 -10.820439 1.2761832 3.641418 -3.1557114 5.2243795 8.466452 3.6615722 9.168144 3.5419118 -0.26082468 -7.0436645 0.4880476 8.432686 -11.603298 14.15035 16.444403 -0.4284166 1.3420734 16.680717 0.90278715 -11.999497 7.8501472 8.588064 -2.093132 -5.187122 -1.8085093 15.49622 -0.5658661 -4.2441044 -4.7268476 -0.82608014 7.6198454 13.540777 -16.899311 -1.970621 4.1408205 -8.89702 -0.86711156 3.1296642 -4.547472 -12.854717 6.6061735 -0.83566964 -2.607338 6.5033007 4.789596 7.379677 -7.9000854 -9.090543 0.22202753 -4.1647015 -11.187344 4.1227226 -7.6886353 16.776697 5.932917 -5.908984 -2.2992485 -5.196305 10.452145 3.7670946 3.200099 -2.5726738 -7.344011 15.413106 12.695531 -16.9679 -17.902973 10.477859 -1.933686 -7.7809296 5.1418867 9.672099 3.7146528 -6.2828274 4.743073 4.607821 10.302355 10.688177 7.851901 3.140116 -8.669825 -1.9628623 -1.9479562 6.3397055 4.3661056 1.783699 -2.5257738 -3.109288 -6.600524 3.1403968 7.2587824 -1.7799554 -2.5197535 7.4122834 2.8957531 8.970899 5.219749 3.1644194 -0.085343726 0.92130834 0.6767738 2.975199 7.1696305 -9.329585 1.6988945 3.8393893 -0.42877823 0.18862273 -2.2392702 -8.199019 1.9465042 -15.299275 2.3439062 -0.87126565 2.943761 -9.336087 6.4583573 2.9214888 8.541579 -8.705821 -6.1815205 5.7056274 2.7344887 3.8017528 -0.3380561 -1.3533918 0.31236237 1.3929274 2.954277 1.933593 -1.8706707 3.6937919 -4.736429 -1.8272448 -2.227255 -8.357178 2.5143054 8.27999 6.7025642 -0.8289722 5.1167393 -6.141377 -0.57751423 8.3493 -1.6511946 2.9868183 -0.29974043 2.0472538 -6.3096533 -5.393864 2.9611745 -0.050091922 3.0153804 3.9144256 5.2176104 7.998737 -2.7826805 0.36964136 -4.177014 -0.256108 6.8743796 13.209001 -5.560381 2.2338521 5.3875747 -2.120522 -2.2785604 -9.921087 -0.77997863 -3.191073 10.258616 11.654597 0.24768338 1.5224198 2.5202582 6.107171 -1.9628346 13.913253 -0.17055155 9.141749 -10.209252 -4.8762484 -11.286152 -0.6561224 -0.38375175 3.2247088 4.145773	Ile-Leu-Val-Tyr is a tetrapeptide composed of L-isoleucine, L-leucine, L-valine and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-isoleucine, a L-leucine, a L-valine and a L-tyrosine.
134716707	0.1379532 3.160249 0.20952965 -1.2836733 -0.67761254 -5.0813856 -3.8744361 -0.90402555 2.1331205 3.4114046 -0.3558184 -1.5146135 -2.055333 5.3717113 1.2573705 0.5739071 3.6836984 -1.6004474 -6.0031166 3.8640177 -2.5974703 -5.3171196 -5.2110915 -2.6235151 -3.5515153 1.5699517 0.9482545 5.365335 0.22191869 -2.605737 1.613205 0.07343286 -0.12456131 2.4352977 5.808434 -0.511343 -1.2049251 4.1369348 -2.0400147 -0.4369962 -4.298825 0.7326871 3.2256894 0.4057343 0.44793263 -3.2619138 0.72653145 -0.15133691 -0.684362 5.712391 3.834596 -2.000356 3.610173 -1.3781368 2.7707865 1.3308445 -1.3755758 2.3547783 -1.2908181 0.23327836 1.1676601 -3.550284 -1.348204 4.1022134 -0.45830104 -0.15586069 0.5850107 2.390307 0.229455 -2.1905644 -1.1814153 2.4239995 -2.3969278 0.8788513 0.70957315 -3.292401 -4.046161 5.4749036 1.2379277 1.9217384 -2.4446864 -1.2413723 0.57865846 2.1180706 1.7006577 -3.41575 4.5107307 -1.4908483 6.084893 -2.5580683 0.106615506 -0.01873447 -0.15813532 0.59538144 -2.1056113 -0.03159727 0.50003904 1.2732553 -0.9148495 -1.4761878 2.9948623 -2.900378 -5.712923 -0.03535086 4.9078717 1.4562485 -1.2060134 -1.2684271 -1.8849831 2.366145 -2.1867206 1.1614965 1.6508163 -1.3612981 4.987108 -5.152916 -0.28789237 1.4636272 3.7734365 2.9985409 1.7388328 1.5335954 -3.2699728 -1.312875 3.2646203 -6.357748 6.267057 1.9813966 -3.2505398 3.3041825 2.2673445 2.1235106 -5.0190406 3.8539624 7.5100465 2.3287566 2.9076083 0.26859134 5.5957026 5.1011224 -3.2155924 0.68969625 0.77410394 1.4669101 3.7544727 -2.077039 -2.4551828 4.218087 -4.1920557 0.91388696 1.5740217 -0.2305435 -4.5278997 1.3213421 0.9979686 -0.65412945 6.002282 2.7566044 4.8176603 -2.5858746 -5.7191167 1.515119 -2.3328779 -1.6463448 -1.681375 -1.2719842 7.802623 1.6579604 -3.859612 0.017882347 0.9438492 2.2389433 2.770769 0.31672862 -2.2748842 -1.2960463 1.4077984 4.394507 -0.89825606 1.4425496 -2.2984545 1.825499 -4.7310863 -1.4020368 0.6811603 -2.561944 -0.563111 -0.5065299 1.5333598 0.6157685 3.0503092 2.0560415 1.182115 0.991876 0.6669256 1.2567486 2.2571542 0.013277456 2.0057461 2.5891814 1.2143047 -1.6436552 1.560837 4.6002116 2.3106415 0.9581528 0.6875601 -0.05083025 0.8244381 3.327238 1.2528487 0.053638905 -0.8751635 -2.5885525 -1.09941 2.1841292 -0.3235011 0.019058928 0.082869366 -2.395728 0.7247243 -3.303445 -0.4399288 2.5753505 -1.135122 -3.8432333 -1.6243407 -0.038735956 0.27104935 0.5023838 0.78601414 -0.14353721 3.1903913 0.24986741 -0.2714364 -0.106570005 1.2406377 1.0517212 -2.3751569 -2.0993085 -2.8091433 -2.3701103 -2.8959408 0.97689694 0.98756385 -0.7087611 0.42787728 0.49873716 -0.98724514 -3.4762897 2.0074432 1.3186237 -1.8529105 2.9295213 1.538841 2.421999 1.8989998 -4.440906 -1.509548 1.9162407 -3.9551516 -0.6780131 -1.0229261 -1.1204686 -2.8579707 -1.4677953 0.33152378 -0.12284836 2.0988047 0.9026901 -0.80428797 -1.486199 -1.5905459 1.6807058 4.6988864 0.4300968 -0.5954091 -1.4148784 0.07901413 -0.38518634 -4.0414314 -1.6428198 0.5104048 1.2867526 1.6930474 -4.8954325 -4.3996005 -1.404955 4.5811496 2.2456045 -1.0830364 -1.052562 7.2316647 0.36041206 0.2167692 -6.6014214 2.1058068 -2.3694177 0.40272132 3.9064019	7-deoxyloganetic alcohol is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by a hydroxymethyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer). It has a role as a plant metabolite. It is a cyclopentapyran, a lactol, an iridoid monoterpenoid and a primary alcohol. It derives from a 7-deoxyloganetic acid.
47326	-2.925645 4.2828403 -0.72506803 -3.1484885 -1.689792 -6.2698803 -6.5764756 0.47832978 -2.4059205 1.8519142 7.702529 -5.651296 0.55111426 5.790899 2.6110775 -2.7099166 5.305548 0.22102076 -12.1326275 4.464885 -2.01521 -3.5121403 0.110724784 -5.6106324 -2.1240103 -1.2656728 -2.1551375 9.958045 -2.3968549 -8.097175 -0.2890548 -1.0124556 0.031106114 4.0343137 2.4692557 2.7335079 1.3591607 3.641669 -0.6766714 -1.875842 -4.630129 4.7457776 4.408767 -7.393713 -5.1980405 -5.0823345 5.1120963 -2.5595329 0.30462173 2.6321259 10.298252 -0.42951953 3.3608055 2.2150111 -2.4737031 1.4231552 -2.532801 -2.549604 -4.617614 -0.9318112 -1.2085896 -1.2801957 -2.0499856 7.4667025 -1.7658312 2.1467838 1.77467 0.05000363 -0.6639968 3.1743133 -1.9246827 5.4139986 -7.0096803 1.8719039 -4.309398 -0.93844867 -4.5778856 6.751191 4.4375567 8.884244 1.4730113 -1.8700174 -0.77135336 4.2967906 -2.5842316 -4.3602896 1.7496636 -3.988217 10.209926 -0.6361477 -0.7963828 -9.511608 -1.2624148 2.687883 2.143812 1.8627443 2.6021795 0.3431714 -7.0955143 -0.5634949 1.774396 -4.82015 -3.884756 -1.5867074 1.351536 4.3789215 -0.55751 -7.2904754 -1.4912771 5.6871943 -2.9737065 -3.361708 -4.63708 -3.5452738 5.489718 -3.344832 2.3653603 1.0190518 1.3764956 5.495052 1.7431321 -1.6535913 -3.3045692 -1.3956289 9.493455 -10.239101 8.461903 5.2602763 0.43558592 2.3036184 4.981005 -1.3140893 -7.8560357 2.8307931 6.9210615 4.38554 -3.4626117 -3.471366 2.7662506 5.162265 -3.8286166 0.8820121 0.5584614 2.1744888 11.8451 -9.680848 -5.0055256 3.0970244 -5.7184777 0.27373675 6.1474905 -6.837728 -10.498772 3.0171022 1.9955015 0.97684 1.7268976 1.9641125 2.3855646 -7.7253957 -1.4550698 -0.020378128 -2.1777093 -1.9011972 -0.18184981 -2.0493634 14.049528 6.119715 -5.472158 -4.720412 0.31033692 1.6237614 5.338212 -0.5185274 2.6769814 -6.786723 4.4100676 -0.39384145 -7.58652 -1.889594 4.0820704 1.9706886 -5.5308075 -1.9896874 3.1414082 2.1725278 -11.958609 4.7072744 0.43789625 1.098904 8.794856 -0.24208313 -0.79307824 -5.5616045 -1.5655403 -4.787854 6.0059857 1.3058827 1.554923 0.37850308 0.7219253 -5.2083154 3.3500013 4.7917156 1.4692974 -0.2082374 1.5783384 -1.2184682 6.457947 2.5487285 -2.7325692 6.1938696 -0.63883144 -0.9585762 5.8979583 2.7355757 -4.1883216 5.858351 2.7127178 -0.048462063 5.12065 -7.7265234 -7.194855 -3.6834257 -8.488335 0.77035165 4.8115025 -0.7430338 0.29597014 2.4333906 3.9742067 13.08641 0.2166039 -4.0293717 -2.5111675 0.68616736 -0.9450108 -0.42576566 -2.8022983 -4.0007114 1.0717905 -2.6402042 -2.7974832 0.70768684 -3.7619696 -3.9933019 2.6231272 0.42310864 -7.441208 0.8118305 -0.41976458 5.627223 4.847957 -2.3691733 -3.737162 3.322195 4.5044446 -5.704615 3.0756886 -4.198266 -4.177897 -1.0986251 -6.263553 -0.15684962 -4.1666656 -3.6132045 -0.5352974 2.8539822 2.667614 -0.2544595 3.8322444 -5.164647 1.2576668 13.174051 12.735395 -3.2501526 2.4318578 7.2962112 -0.51947665 -2.7801805 -10.607026 -9.478628 -8.230177 6.3600335 3.304235 0.21446833 1.0315895 -1.8642125 6.3677473 1.3901023 5.9794893 2.4416966 10.7103 -1.6766217 0.910743 -8.914864 0.98591006 1.4558363 2.2750373 6.237202	Fenpropathrin is a cyclopropanecarboxylate ester obtained by formal condensation between 2,2,3,3-tetramethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 2,2,3,3-tetramethylcyclopropanecarboxylic acid.
6041	-2.0941825 2.6405725 -0.28883168 -2.6302454 1.2755936 -2.959421 -3.6056004 1.459962 -3.7713418 0.83404326 4.4253674 -3.5288463 1.2045894 2.6030571 2.9006402 -0.0135069415 0.13849354 -0.35778767 -6.0326734 2.4896865 -2.9471729 -3.5642488 -0.4030706 -3.912522 -0.3597562 0.76968646 0.80743796 3.415439 -1.69777 -3.2104464 0.20608531 -2.1527834 0.3731573 2.6424177 0.3102673 3.8532276 0.75521195 2.1333597 -1.0672708 0.06332451 -2.5913363 0.1917018 0.15780906 -2.1906042 -0.5925521 -1.3074044 3.9880412 -1.1435702 -0.013916001 5.03228 3.8293757 1.2812796 1.1783684 0.39523697 -0.56632847 0.14977643 -0.15820819 -0.044090003 -1.1360584 -0.87250406 -1.62591 -0.91676825 1.8344643 1.6440517 0.54432154 0.062812045 0.36288273 -1.0302355 -1.28351 1.7116815 1.1394521 3.1675375 -1.5840456 1.6340837 -2.0733192 -0.4664209 -2.3704479 3.4873114 3.0344336 4.44022 -0.23319364 -1.3432093 0.32038066 0.6950566 0.1260344 -2.4388154 1.605917 -1.2259094 5.927826 -0.17234701 -1.1781536 -3.8014605 -0.19867964 1.7404205 1.2367479 1.9267719 -0.23668453 0.5005723 -3.5406573 0.97326595 1.0359272 -2.4084957 -3.7432747 -2.4409811 2.2168386 0.2065179 -1.6358343 -1.5812676 0.8003909 0.6150649 -2.2764006 -4.184396 -3.077052 -0.39577788 3.6003067 -2.3139997 1.6329695 0.76728994 -0.82867306 2.9408157 0.61542714 0.053914383 -2.8930259 -0.86302143 3.8088531 -3.7471511 2.3350532 3.646859 -1.1013265 1.093292 2.833845 0.049168795 -4.247655 0.9454411 2.933077 0.45288688 -2.9201736 -2.4055614 3.0661545 1.4938719 -2.5339715 -0.95445925 -0.48014277 2.2212718 5.4774466 -5.571578 -0.52193743 1.0284607 -4.0964804 1.5676792 3.8441186 -1.925959 -6.879324 2.519437 -0.5734671 0.54895127 2.9059048 0.83896786 0.45956486 -4.4570627 -0.86792433 -0.7034861 -1.6591356 -2.8034039 3.8383932 -0.17459725 5.163354 2.4437063 -0.42086697 -2.4092472 -1.199044 0.46606675 3.268053 -1.2800716 0.7249783 -1.3728029 3.2812974 0.8369774 -4.39522 -1.8022223 2.7400196 -0.7831687 -3.5791724 0.2779126 2.604239 0.54262424 -2.6342483 1.0949327 -0.46081963 1.4069567 2.7806542 0.41068923 -0.70388854 -1.2404547 -2.346924 -0.31352618 2.2541218 0.41034243 0.22229707 -0.9374662 0.7451035 -3.8676062 2.3321455 1.7423879 -0.07468988 -1.6269385 -0.7288539 -0.49651313 2.4506 1.3249938 0.67966926 2.9554014 0.37108386 -0.06640937 1.4066474 1.2658136 -2.242521 2.5605526 -0.037354507 -1.8455145 1.7593348 -3.4544923 -2.3914144 -0.9174405 -5.013771 0.0048564374 3.0602808 -0.037230566 -0.99365246 0.017178416 0.4134825 4.8369694 0.2043272 -1.6679082 -0.122878015 -0.49328446 -0.9739398 0.6153724 0.56904423 -1.2553021 0.45895562 -0.39174175 0.23458007 -1.2687098 1.8163444 -0.75552845 -0.6511843 -0.62710935 -2.1174169 2.5435586 1.2256216 4.1008363 1.9890811 0.9881828 -3.1417124 -1.0339925 2.1916497 -2.4919968 0.0956393 -1.7619183 0.17929456 -1.6156894 -2.5484881 0.48267087 -2.7123103 0.57039124 0.97745967 0.59071714 2.3185658 1.6175357 1.2738383 -1.7516127 -1.4984791 3.2497373 5.876671 -1.7849501 1.515688 1.8429085 1.1637402 0.16103452 -4.033104 -4.080442 -2.3974257 3.632991 4.810092 -1.4595671 1.4425597 1.1720165 3.9744737 -0.18269226 1.8661051 0.349986 3.837758 -2.5585642 -0.23512459 -4.3400993 0.29363126 0.11579399 0.8956361 2.0891116	Phenylephrine is a member of the class of the class of phenylethanolamines that is (1R)-2-(methylamino)-1-phenylethan-1-ol carrying an additional hydroxy substituent at position 3 on the phenyl ring. It has a role as an alpha-adrenergic agonist, a cardiotonic drug, a mydriatic agent, a protective agent, a vasoconstrictor agent, a sympathomimetic agent and a nasal decongestant. It is a member of phenylethanolamines, a secondary amino compound and a member of phenols. It is a conjugate base of a phenylephrine(1+).
9860484	0.63528246 0.72184503 0.028423205 -0.2233255 0.37532234 1.5910192 -0.33653194 -0.36968902 -0.92323005 0.08370934 1.6244755 -0.91945654 -1.064858 1.4218931 1.0877078 -0.84677255 -0.00088895485 0.04903598 -1.0970502 0.70552325 -0.2536458 0.54330164 -0.04067927 0.9612844 0.53436804 0.43493003 -1.57475 -0.429545 0.52207077 -1.2855014 0.4215616 -1.045529 0.303082 -0.061028756 0.6424819 -1.6874609 0.13283674 1.0766778 0.68316764 -0.34963638 -0.9918647 -0.15299532 -1.0048205 -0.55604106 0.20727825 0.761248 0.9490279 -0.9948208 -0.03790452 -0.16257945 0.3373561 -0.362073 0.28615516 -0.39308 0.7085637 0.507178 -1.035445 -0.28557423 -0.8287546 0.23144643 0.38859475 -0.11874999 0.21840394 0.1631522 0.21062773 0.73882306 -0.3787076 0.15790111 -0.6583767 0.5475533 -0.5647658 -0.1631734 -0.43093196 -0.1510078 0.24655667 0.07737599 -0.16998078 0.61467344 0.570244 0.20022961 0.025488548 -0.29512697 -0.9239638 0.5817578 -0.25500333 -0.74641526 0.25402498 -0.22045591 0.894451 0.66474676 0.36691442 -1.655826 -0.25771016 -0.32589614 -0.24661303 0.6648714 0.7318184 0.23787016 0.4194619 -0.27599323 0.9967017 -0.65747213 -0.31168485 0.22035003 -0.1884313 -0.42109108 0.6796998 0.065081164 0.8887466 -0.20891288 -0.668769 0.88804483 0.41400725 0.6197848 1.0453737 0.7754515 0.15882191 -1.3268714 -0.5718802 0.11779756 0.4544139 -0.63110614 -0.36838847 0.52921784 -0.16992454 -0.63322216 0.43026158 0.68514705 0.38596433 0.45775962 -0.4375124 -0.45488822 -0.20771433 -0.08778742 -0.2847292 0.009639211 1.0778269 -0.65776885 -0.2602437 -0.87265253 -0.6056675 0.523094 0.5059968 -0.67279947 0.48888522 0.9879 0.2065854 0.3037638 -0.21988815 -0.011367021 0.39710134 -0.31320196 -1.2990336 -0.39786786 -1.5852104 0.6703818 0.20244998 0.20655651 -0.37880838 -0.049918775 1.4387382 0.08887723 -0.26753074 -0.01899165 0.8362342 -0.2773561 0.61995953 0.42998242 0.20479923 0.8357562 0.7967498 0.4238065 -0.09966298 0.8245661 0.2996446 0.86837554 0.36385036 -0.47190458 0.0022910573 -0.6455757 -0.37542486 -0.055437505 0.083153 -1.3290912 -0.06695837 -0.22708766 -1.4893547 1.0631554 0.66704094 0.22253202 1.0865753 1.5923579 -0.6044556 0.20362395 -0.5969113 -0.89667755 0.6066619 0.2503184 -0.015444025 0.4072551 0.26705164 -0.92858833 0.56167585 0.5306735 0.31604007 -0.41885465 -0.2742319 0.37366998 0.4773184 1.329308 -0.9367399 0.53550434 0.54200107 0.1927517 0.26983958 0.3104785 -0.14831518 1.2595693 0.27372485 0.6415998 0.41941342 -1.663402 0.4456213 -1.1058264 -0.5139429 -0.39164788 0.22545859 -1.293608 0.5805367 0.2695389 1.372658 1.1035043 0.25630483 0.73682874 0.15482382 0.121202484 -0.027214393 1.0347946 -0.16547886 0.21041374 1.099399 -1.7056904 -0.9295712 0.1886942 -0.6532023 -0.25728938 0.51860577 0.2969675 -0.9770576 -0.49518937 -0.57119644 1.2221245 1.3785926 1.555632 0.818052 0.9202852 -0.093546435 -0.10574181 0.03492766 -1.0547233 0.42431936 0.7198692 0.22816838 0.0060711037 0.48870254 -0.23237665 -1.6100789 -0.58007485 0.27560624 0.8202666 0.20965908 -0.52194214 0.37252006 1.0802245 0.5438339 -1.1891603 0.45256555 0.24359606 -0.21800727 -0.39006522 0.22327846 -1.1790171 -0.8777683 0.84101784 1.1312977 -0.10454131 0.57923937 -0.63934845 -0.7005873 0.24045353 0.22581376 -0.58301544 0.56907046 -1.6634628 0.5362186 -0.5223491 -0.9984274 -0.22465913 0.1483219 -0.78547764	Ytterbium(III) chloride is the trichloride salt of ytterbium(III). It has a role as a NMR shift reagent. It contains a ytterbium(3+).
86583449	6.465183 11.501568 5.8535104 -12.413179 4.1574426 -10.3063 -5.907526 11.430643 -7.4876347 7.7636924 13.824451 -12.456184 3.4137387 -5.316618 -2.6360924 -8.695956 -1.0558918 11.490066 -17.417723 -0.34967196 -10.6383095 -6.1601467 -1.221856 -21.294827 -6.862443 12.13732 0.20505992 16.682735 -11.819158 -10.9027405 0.93039995 -10.049531 -3.8296933 10.209222 15.288024 9.715683 -6.9973216 24.836594 -3.0613046 10.634333 -5.2613044 -15.4444475 -2.7432349 -7.8043003 -18.679192 0.851803 -1.7999636 6.0507956 -2.816382 10.191556 16.701582 5.532002 12.048207 9.806431 10.142604 -14.338999 2.2015543 -3.5492797 -2.527965 -6.360402 -2.0646598 -18.45483 2.5056963 22.165594 9.486607 2.1828551 0.7855346 -4.4376845 10.587665 -3.437387 0.0040445863 -0.55960375 -10.624591 10.273424 -4.599354 2.3436313 -6.251127 11.82959 3.3633816 4.7598925 -11.68505 -3.8442185 0.34264004 11.095352 2.7136693 -0.5929229 8.752635 8.498529 22.472084 -10.665653 4.251522 10.983163 11.023758 -2.765601 -2.857384 -1.93852 6.902651 -1.8905587 11.650956 11.194873 10.869187 9.413478 -9.4850645 -2.2584155 -17.32231 7.0074024 4.666703 -2.0543463 7.02533 17.941412 -9.421429 6.280785 -16.053944 -1.4863955 4.6323977 2.1777186 -5.1604667 4.5889964 12.027084 14.629433 23.021338 4.7282667 -13.3252735 -1.5477632 8.981709 -30.03206 16.797297 21.450338 3.072371 14.907248 20.672842 -11.479459 -8.443696 9.703663 14.70824 -3.411417 9.064556 5.8084526 25.34285 2.6381912 -10.914589 0.9924381 -0.3058784 9.131168 21.128778 -27.593855 -5.920947 22.565351 -16.637407 3.0450277 6.595506 2.564908 -14.778511 2.5156531 -8.069351 7.7103944 12.082379 21.050983 28.203007 -2.8749683 -20.393087 4.5694976 -12.136271 -13.210615 14.866375 -1.0349509 12.098589 16.754827 -13.2106905 14.434822 10.746795 17.27046 -2.2296817 0.90261626 -4.764595 -2.9799027 26.59373 9.415419 -17.923851 -22.399021 2.3769279 3.780575 -8.527615 1.6506464 11.916038 7.64522 -2.904168 1.7423784 9.697461 14.6235 4.4068017 26.232924 -3.8121612 -1.1622876 -2.8646626 2.034952 3.718729 11.744019 7.194172 3.9402866 -15.72211 -2.102365 7.5200667 8.744152 4.439942 -10.59746 1.4905077 0.9334258 1.425885 4.936508 -9.485261 -2.7167766 8.157283 -16.523258 -1.4587737 -1.4435618 -10.590619 -3.0190058 19.616186 -4.9217854 -6.673876 11.3963585 -10.730288 9.38695 -32.161854 2.6451797 -10.014869 0.30237958 -11.30262 11.514353 1.9221907 6.1517816 -9.521742 -10.175399 3.3674212 1.433719 23.636408 -1.2845434 -8.654342 0.8812095 0.48762357 -3.0178103 6.292207 -6.886332 7.1544724 4.5298686 2.8210287 -2.9338462 -6.31254 14.979456 11.040444 -1.6634042 -0.8229266 1.3551993 3.9004996 -4.421454 10.6760645 -16.558842 -10.600804 -7.1729674 5.349625 -9.673301 -0.030969977 -9.2323475 13.542865 -1.2333022 0.5824984 -9.495777 13.924393 -6.7906036 -9.407698 -4.426477 5.417084 1.921814 5.4184346 21.760042 -6.312695 -11.679193 12.384501 -5.5376143 -6.0305023 -2.8528914 -9.258177 -4.4865103 16.995838 6.5893035 3.7750187 -6.013704 11.494525 8.663683 16.080666 4.729057 11.547733 -2.8995283 9.355475 -12.488364 6.0266137 0.28642407 7.115522 10.243946	1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 32:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a phosphatidylethanolamine 32:1 zwitterion and a tetradecanoate ester. It is a tautomer of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine.
20843328	3.1095788 6.125438 -0.031186856 -3.7799046 -1.251075 -4.3115516 -3.841124 3.1525483 -6.389035 6.1916137 7.443968 -6.4173965 2.838502 2.491331 1.0906109 -4.899064 3.592798 4.69616 -9.217486 2.0504973 -2.322131 -2.8427393 -1.3075283 -7.755311 -4.0956573 5.0904465 2.385157 8.992373 -3.4931805 -5.5515356 0.30108812 -4.2380543 -1.3214778 5.091212 9.90771 4.822856 -1.0656983 7.462675 -0.63416624 3.9193633 -0.17150833 -4.9300594 0.04577356 -1.4355842 -7.1345305 0.7318931 -0.8902899 1.3753971 -1.3636196 3.3113663 6.3553066 3.3428056 5.4029226 5.1451197 1.8370475 -3.961922 -1.9624265 -0.57596105 1.3659511 -2.937162 0.7648892 -6.943732 -1.5083184 9.155452 2.4461167 0.4754522 2.0020654 0.70355684 3.878337 -6.031991 3.1445599 -2.120924 -3.7800348 1.623369 0.25837445 0.007715985 -3.0827942 7.703651 2.736659 2.0039217 -2.7934213 -0.47710544 1.8402711 7.5405684 2.0077326 -0.40990388 -1.0634203 -0.34843966 8.654209 -6.8006463 2.7658064 4.46552 6.023071 -1.4127274 -2.0368145 -0.5658834 0.091147736 0.38515177 1.982441 2.9151986 2.9840562 0.24410622 -5.4734993 0.31381932 -4.9353447 5.7210517 0.1136616 0.61944836 3.0319693 5.4049315 -3.9084117 2.8674436 -8.524769 -4.6525683 -0.31563157 0.47605795 -4.279985 4.0847783 5.1991606 8.438255 9.531455 0.86995226 -0.34823006 -0.16234733 6.130136 -14.297797 8.187768 8.743799 -2.6291714 7.976895 8.315719 -5.618093 -4.185582 2.4788816 7.849989 -2.8052428 4.204733 1.998665 10.335517 3.7829502 -3.1873395 0.51574934 2.7537975 4.9517317 8.478032 -11.153013 -4.311389 8.157119 -6.774419 -1.2802426 0.45990926 -2.5639133 -9.510428 2.6731741 -1.7828223 -0.12866662 2.8222756 7.260256 11.665504 -2.9878995 -9.419594 4.4018183 -2.6537907 -4.674451 6.935274 0.7603817 5.2746787 8.897487 -3.808929 3.6348479 1.4714326 6.872724 0.43195906 2.5902362 -1.7558733 1.3036364 9.424856 3.422496 -5.2464123 -3.073043 0.94285136 1.8207858 -5.626447 -1.0009731 5.4972486 2.1126885 -3.4628236 -0.75005203 3.480457 4.9433537 2.1035204 9.153341 0.45472804 -0.54357684 1.2218577 4.1948442 4.885381 3.212933 5.2507887 2.9581342 -1.6828423 -0.23568211 1.8440058 3.1397967 1.733634 -4.705518 1.1059577 -5.047208 2.0481536 -1.7365334 -1.9053798 2.01338 5.909165 -8.311862 3.4195664 -2.3791375 -0.97150123 -5.221835 5.122031 -3.2723274 -2.2733114 5.089315 -5.439593 4.2405944 -12.779003 1.6705785 -6.009041 -0.70046693 -3.9174767 4.4486685 3.5097258 1.1745507 -0.21691564 -3.619012 1.3639839 -0.6186189 7.9393044 -2.0881746 -5.3913918 -5.163615 -3.16606 -4.1378913 -0.65895194 -2.0426931 0.68875456 3.1152692 0.25233835 -0.8603162 -4.2290344 5.9697065 7.868533 2.0756242 -1.9178908 2.5862255 3.2493963 -2.7817297 8.043998 -3.9450126 -8.126148 -5.1678348 2.0950217 -5.4364166 -3.4203358 -3.0357108 0.41147083 1.467228 5.0860972 -3.8853855 6.6041527 -1.2339127 -4.860336 -2.6072807 1.6408238 2.2464855 -1.1380712 9.6252775 -1.3723637 0.84620273 5.05264 -4.230236 -7.5098433 4.0691614 -1.8717172 0.783718 6.338069 3.6997275 -0.92072934 -2.0747373 7.478611 6.2045236 4.313931 0.60390055 5.1439934 -0.22601596 2.9816837 -3.7546568 3.6306095 -0.1367257 2.395776 3.7485564	(9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid is an octadecanoid that is (9Z,11Z,15Z)-octadecatrienoic acid having an epoxy group located across positions 12 and 13. It is an octadecanoid, a long-chain fatty acid, a polyunsaturated fatty acid and an epoxy fatty acid. It is a conjugate acid of a (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoate.
135398654	-2.379008 6.147561 -3.364093 1.2833072 -2.219709 -5.032007 -2.8461514 0.89827716 0.31965214 -0.6893278 1.4737486 -5.741295 -0.32428676 5.7017827 -1.1151295 0.9060379 0.09740296 0.7637113 -9.879974 3.423594 -5.7011237 -4.271322 -2.641221 -3.5979445 -4.471187 1.386743 -0.2284815 2.2375696 -0.09587467 -2.7206597 1.3287092 -1.7222508 2.63149 6.8707232 5.9357696 4.013521 -1.6728847 0.10253533 -1.1270893 -1.6411862 1.5386286 0.21673597 -4.135971 -2.8532846 -3.1225855 -0.3310545 1.5502658 2.9286726 0.44264537 2.9100702 3.4560168 -1.3293043 0.5978904 3.6345034 0.34056163 -1.2889137 2.9390452 -0.2663069 -3.4070692 -2.2051294 -0.59099334 -0.13974681 3.1494598 4.2128 -3.2303565 -0.8525193 2.6148252 6.5398364 -2.1554117 -0.5659912 0.66013134 4.3526287 -5.710407 -4.9273868 -0.4588734 -0.8989949 -3.7138536 5.1397486 5.5361214 5.0747476 -1.2026782 -4.363531 1.3969262 5.4268456 0.107833594 -1.5883627 4.0418453 1.3030808 5.3590937 -3.380627 -2.0845487 -3.381689 -0.05340576 1.3253133 -2.8381345 6.0296855 -0.06415214 -1.069307 -2.7577147 0.4375158 1.19266 -3.042146 -6.2858696 -2.2609982 7.375367 -2.5337853 1.0791153 2.9587688 -1.9149053 3.7769508 -2.3161829 -4.789844 -3.6448257 -2.1587408 7.444041 -3.193783 0.76363075 0.95979595 4.1859293 4.947029 2.3995523 -0.36662933 -9.215845 -2.1242342 5.788955 -2.8743396 8.896584 2.7180073 -1.2338111 5.2796097 4.3497686 -0.102142684 -7.9553375 2.7830994 10.893051 -0.77471334 1.9221321 -0.59229016 6.768118 5.962468 -0.052259564 -4.632524 0.38000792 6.957893 5.5823846 -0.74580276 -2.0384636 5.0263224 -4.1751204 -0.23949482 1.262705 1.7180244 -13.197352 0.80017275 0.050144657 -2.8962774 9.209953 1.7528282 1.6197559 -7.00072 -1.1305807 -0.06960066 -7.3329053 -2.0544844 2.4344828 -4.5483193 7.661523 3.483328 -0.55245835 -2.1182513 -3.7321315 -0.19294503 4.332609 -4.561413 0.9244948 -1.4078246 3.8511796 4.5869956 0.87326556 1.6367769 -0.77807575 -2.3386893 -1.483437 -0.8957889 6.5077376 -4.2931232 -0.66595423 2.3758442 4.5685153 -1.3021815 6.7234855 3.704142 -0.19335617 -3.1200056 -2.8985016 2.1011722 2.7284684 -1.2161654 -1.4004669 -1.4884964 3.1384835 -3.036199 4.425877 3.8429058 2.1145375 2.546829 1.8962452 -3.8175614 3.001391 0.8956202 4.376966 4.7484045 2.3429482 4.644919 5.7682753 4.1454105 1.7050979 2.0353758 -2.7549798 -1.0124375 1.6970124 -10.081335 -2.0315483 -1.1064396 -7.7713337 -4.0977426 0.4856122 -4.100671 -0.45060903 -1.2577194 -2.0899518 3.5956264 -0.4921082 -0.5646413 2.119448 -1.0851887 2.3338513 0.7538903 2.6482944 -1.6079574 2.226734 -5.522971 -2.5605578 -0.40239707 1.4593145 -2.2357485 1.1703614 -0.7218937 -0.07678304 1.6133944 6.750755 1.569335 0.5604047 5.2122216 -1.8793356 2.4019108 3.2945442 -5.913256 0.352518 -0.9894519 -1.8142968 -3.1636682 -5.689044 3.2930493 -4.7212057 1.1719912 2.2101905 0.9870028 4.0759616 0.5143929 2.1519039 1.1607921 -2.481424 0.9057628 5.5639896 -0.37516168 3.3271782 -0.36650848 -0.4482533 -2.7332985 -2.9503124 -2.1125557 -1.0646771 3.786653 4.7560983 -3.9593644 -3.5496259 1.8851466 3.8134236 -2.342138 1.0618211 -3.6953087 7.1888657 -4.5173826 -1.8446709 -5.423509 -0.828871 -1.0978593 0.2185317 1.1095982	Sapropterin is a tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one in which a hydrogen at position 6 is substituted by a 1,2-dihydroxypropyl group (6R,1'R,2'S-enantiomer). It has a role as a coenzyme, a diagnostic agent, a human metabolite and a cofactor.
6438345	-0.6036198 8.881856 -5.3590746 -3.1045232 4.3472733 -10.941989 -12.902974 5.2046337 -8.707332 5.8212633 11.460874 -9.837748 1.8669301 16.769077 8.373025 -7.1858077 2.7887037 2.2857912 -12.567147 6.1957293 -6.7118597 -0.8401627 -0.15310538 -7.501141 1.789512 -1.7647405 -2.406812 9.353965 -5.271339 -9.870042 -4.365861 -2.9589152 3.4310942 4.321699 -0.3660655 6.481191 4.265958 3.8260174 -1.740589 -1.8033935 -3.262721 2.3350918 7.093169 -3.673753 -5.774969 -0.6864696 14.409333 -7.9038777 -1.492971 -1.5710726 9.050578 -0.32207662 7.192104 4.4054174 -7.0495653 -0.5267594 -8.384384 -7.9390073 -9.057842 -2.0894244 2.3929803 1.6688795 -3.0837908 0.88764393 -4.198984 4.7383795 -3.9660268 0.6954602 -5.0216722 1.5602031 2.4392557 1.7095532 -2.1385233 -2.0502594 -3.3287535 -3.601599 -9.520678 10.33791 12.75977 12.269446 9.33211 -5.594932 1.2702954 2.6263525 -5.4135094 0.5458589 0.13582434 -3.5855598 10.760923 -3.1415892 -3.4899826 -10.829608 0.041555285 0.6857753 -0.16601369 5.26551 1.6266458 0.017699748 -11.868296 2.864883 -6.559578 -7.6531396 -7.8241887 0.31783438 2.9600456 2.7942753 1.6814597 -8.557414 4.4349627 3.8032284 -6.702907 -4.370586 -8.941297 -10.492356 9.09978 -1.757554 6.8307123 2.7297995 -1.5838654 12.974917 5.7496285 -5.3508744 -5.739808 -1.0952517 14.179686 -13.0677805 9.4136095 5.790185 3.691618 5.011445 7.722355 -2.8361268 -10.9401245 2.109491 8.919327 5.250176 -1.0163102 -10.940028 -0.49441397 8.395345 -4.7342215 2.8907664 3.8419573 2.843971 18.073112 -5.3885536 -4.744155 4.831575 -7.929736 0.8810451 15.7729 -13.193555 -16.932417 0.8155011 -4.157756 -3.6155117 0.21890156 -0.7575216 2.9963012 -11.27973 2.273007 0.502958 -10.027159 -1.6617333 8.267418 -3.1856606 14.779498 6.6947293 -3.9054942 -4.713312 2.3848898 0.1855439 10.762938 0.40122703 6.33939 -3.4837348 8.430121 0.24850708 -8.664807 1.8512467 12.426618 2.6337435 -8.235066 -7.7116265 4.7945266 -1.1459968 -14.599681 6.5387216 -4.9115868 -1.4995785 17.168928 -1.2076421 -0.22035947 -2.0986326 -7.033269 -5.2392006 4.974873 -1.4326279 -1.838724 -0.26786324 5.5298834 -18.843338 3.1903524 2.4906535 3.9178824 4.8367043 1.7409611 -7.8605814 12.068308 3.7723787 -2.857616 12.965188 4.081438 6.2860403 7.908718 2.8015726 -0.5813869 3.885251 -4.3044443 -6.152727 4.7982135 -14.264694 -10.886241 -8.121232 -9.127975 -1.486365 9.843075 -6.21552 6.337703 -5.319601 6.8410335 15.987461 6.021322 -2.6563935 -3.1265206 -2.5502603 -5.8151836 0.014410317 -1.185033 -2.3229237 1.2509351 -12.423977 -7.864254 0.4870524 -3.9394517 -0.6332257 9.7465 0.13212983 -8.029039 4.3179255 1.4096811 14.947467 9.380573 -3.3438756 -7.267386 -1.2341948 6.1555357 -2.4002557 -1.980323 -15.114188 1.1224047 -5.5575376 -10.158892 4.964783 -9.7444725 -2.1075144 -3.4606798 5.215587 1.003273 9.2771845 4.0804467 -4.625266 4.4615006 17.446356 13.024879 -7.2247295 6.3042965 11.913631 0.12484939 -4.24537 -12.769787 -9.226913 -9.575117 12.589904 6.3606563 -3.8859863 9.920907 -1.5543401 7.1384487 1.1179502 5.4268527 3.631269 10.400232 -4.661816 5.6191225 -5.1785107 0.33449322 6.611598 4.4586573 4.384024	Thiazole orange is a cyanine dye comprising the thiazole orange cation [1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium] with the p-tosylate counterion. It has a role as a fluorochrome. It contains a thiazole orange cation.
14466152	2.7380385 6.912471 -4.1453876 -0.2501214 -3.3403928 -3.863334 -6.4299626 1.4454229 2.6878018 6.591081 0.63304913 -3.5466578 0.15005457 13.462877 2.130426 -0.64439535 7.7890906 -2.1652336 -9.262038 6.267903 -3.5758886 -7.5483127 -6.2728653 -1.6870724 -4.277314 1.0015012 1.4138258 8.639147 1.4597284 -2.7514374 1.5487407 -1.7374152 -0.20256114 4.3138747 7.412311 0.182356 1.4391441 3.2534115 -2.2582037 -0.4619315 -3.034519 2.1774652 6.8531876 -1.5877923 0.54124683 -6.362272 1.7672994 -2.9344792 -0.057281718 5.517811 7.0045314 -2.820885 4.8954196 1.0175998 4.0411396 2.4286623 -2.0486004 0.7966198 -0.504696 1.5440005 3.249065 -3.7337646 -4.263486 5.283804 -1.0116987 0.26759902 1.6980687 6.7700543 0.34418762 -2.2306526 1.2177545 1.002197 -2.6788476 -2.125494 2.3102067 -4.000054 -4.583238 8.247333 6.1144743 5.2158394 -2.6915107 -1.5699009 3.7226284 4.4203873 1.3270323 -3.5414784 4.018548 -3.7763093 8.926476 -5.0511584 0.07533145 1.1499763 -0.88038003 1.5615623 -2.9938228 0.7985266 2.0954928 2.1983876 -2.4431472 -1.7804837 1.9847635 -7.0704517 -8.028177 1.0150813 6.0028877 1.2329546 -1.1166828 -2.5153577 -0.819067 -0.2631729 -3.1576548 2.0225348 1.4866838 -1.5406809 5.2520757 -4.9741616 -0.22571757 -1.2986395 6.118089 4.1425023 2.8853245 0.3825242 -3.4642239 -4.442772 4.4063754 -7.2432685 6.718281 0.7427161 -3.3821816 5.36047 4.058246 3.0636559 -7.675429 1.5914996 10.240727 2.9477632 3.2424803 1.8354536 5.0702567 8.389252 -2.2521393 -2.1069348 -2.0134983 3.3273623 5.75448 -3.1802366 -2.298693 3.9624813 -6.8014812 -0.2009381 1.164415 -2.2160966 -9.967948 3.612626 2.562679 -2.3388932 6.7362885 3.4276435 1.7986419 -4.3189297 -4.8523726 2.7598379 -3.3044589 -2.452573 -1.4130596 -0.9349464 7.116133 2.5745003 -4.6210904 -3.2351863 -1.0985222 2.841924 3.9069726 0.11694849 -0.88493145 -1.7836949 1.2036512 5.424298 2.0637941 4.8715796 0.853238 3.3935618 -4.603608 -2.6058996 1.5497957 -4.2478685 -5.286851 0.49216512 3.3981946 1.389925 4.0672154 2.782227 0.27747276 0.029004417 -1.724884 0.79695827 2.5403225 -1.941937 2.0410216 3.7478688 1.722278 -5.5710597 2.1975555 5.606144 0.8438489 0.9652509 1.4153746 -4.3863463 4.154769 3.9981866 2.4523335 3.0436223 -0.4243784 -2.6873155 -1.3465598 2.6999927 -0.67008674 -1.2728423 0.7589287 -3.9460633 0.51995397 -4.918681 -1.9658158 3.5725923 -3.5200741 -5.8071933 -1.5097666 -1.6102115 0.06533363 -0.5185009 2.6945186 2.2453299 7.019413 -2.4186254 0.975597 0.6419225 2.9725409 0.2058734 -0.7693978 -5.2812123 -4.3953614 -5.0280066 -4.937513 0.0781981 -0.078604385 -1.9546014 1.03912 0.35962194 -2.7345014 -5.4660935 2.0501084 5.0381565 -1.8651787 3.4419556 2.4067683 3.3217628 5.144145 -5.5504584 -0.33764556 0.7885347 -5.0242496 0.27837616 -3.3387315 -2.9544594 -8.142816 -1.9006051 2.2280715 -1.3149102 0.64346266 2.733637 -1.2111433 -0.20573667 -1.954276 4.057876 2.5276172 -3.3866272 2.0154347 2.6009583 1.9659821 -2.6229155 -9.215551 -2.3565702 -1.149657 3.2653382 2.4461586 -6.801587 -6.8847013 -0.7020533 4.7459855 3.1017716 -2.5142355 -2.039902 9.734621 1.051126 -1.3324354 -9.536151 4.9427295 -3.5531077 -1.4781655 6.277629	Tatridin A is a germacrane sesquiterpenoid in which the 10-membered ring contains one E- and one Z- double bond and is fused to a 3-methylenedihydrofuran-2(3H)-one moiety. It has been isolated from Artemesia arbuscala, Anthemis altissima and Tanacetum vulgare. It has a role as a metabolite. It is an organic heterobicyclic compound, a gamma-lactone, a diol and a germacrane sesquiterpenoid.
6992930	-0.37346476 1.7492033 -0.23453115 -3.2938929 1.6019971 -4.727393 -0.8099297 1.9871572 -2.6452758 1.9906374 1.7184694 -4.678798 0.7320936 -1.356884 -0.44078517 -2.257032 0.03210351 -1.6987022 -5.4442406 3.450706 -4.227848 -3.8397512 -2.7335327 -6.047793 -1.5107089 3.697276 2.2822742 3.2427368 -2.914918 -5.2879734 -1.1086476 -1.4534398 0.75408876 5.3644295 2.4696167 3.014695 -2.4180377 4.8830757 0.8249107 5.678716 -1.6755217 -0.5643258 -0.18200584 1.2287625 -5.5272784 -0.013617225 0.3814149 0.6733247 -1.3294828 2.9073265 2.7072635 0.60469806 1.1214103 3.2187915 3.2031837 -1.2099905 2.6596432 0.6868984 -0.28564116 -2.5281677 -1.3036531 -3.6949377 4.2018886 5.0353103 -2.9346418 1.2592657 1.1845459 1.5262005 -1.5310792 1.0208538 1.2885388 2.699076 -4.084247 0.5888008 -1.8569055 -0.52983516 -2.4462934 -1.0835335 0.094836034 1.8840688 -4.48986 -1.9648848 -1.5728431 3.798104 2.4602034 -2.5580385 -1.2289455 2.3279662 2.0265234 -0.16054027 -1.385796 1.8780583 0.46222854 3.2645617 -0.14031072 -0.13969329 -0.022097409 -1.8912073 -0.4019548 1.383852 1.5783117 2.4962025 -1.0517677 -1.0207032 -1.0420829 -1.1286666 -0.9277489 0.6604708 -0.71299136 3.6925018 -2.6278324 -1.4631042 -4.2786226 -0.090730324 -0.27419108 -2.1938956 1.5778654 2.2436705 1.5947558 3.5180092 1.3306025 0.96694064 -2.4728546 -0.6821935 1.3058798 -3.3607736 5.0572424 3.4214146 -1.4397604 1.3864096 5.0587173 0.4830753 -2.327197 3.8322568 2.64879 -0.99269474 -1.3603287 0.7088662 7.3569145 0.85824275 -0.6700739 -1.1595681 1.3435037 4.189211 5.623049 -4.866607 -1.7547694 3.9619308 -3.8670115 0.9245081 1.1015953 -0.34632474 -2.530399 1.7341204 -0.89866376 0.019107226 2.984953 3.5045867 4.2374554 -2.2082868 -6.2258425 0.5636134 -1.7188298 -3.6277533 1.4972559 -3.4794388 5.2240224 3.3917215 -3.058917 0.77140045 -1.5350627 1.9857886 1.1964366 0.9008649 0.38156372 -1.5164394 7.3205194 4.3730297 -4.8087177 -6.0678587 3.6287255 -1.6137688 -2.5078413 0.9054173 4.2151036 2.7737162 -2.5863194 -1.6709572 2.537813 3.0284083 4.2445984 3.2813783 0.80077577 -2.9648478 -2.1863465 1.519764 1.1556559 1.5896116 2.227126 -2.0659125 -3.7780828 -2.143483 1.0031526 2.717476 -1.6192913 -1.3948908 2.3471904 1.2674078 2.846554 1.5228363 -0.08056465 1.2749662 0.5641231 -1.319529 2.9377606 1.724103 -4.3652086 -0.18211564 2.609462 -0.031826362 -0.8252314 3.2625096 -2.4451241 2.7488818 -6.475556 0.73984027 -1.6557211 1.4951422 -3.794808 2.4302557 0.30714735 2.1353934 -4.6087785 -2.8806052 1.0449493 1.5860965 3.0110354 -0.3778109 0.021097045 -0.061466485 2.4815006 1.0096353 0.71916914 -0.4663159 0.6616241 -2.7537532 1.1529164 -1.7939255 -2.7852063 0.8997692 4.6210923 0.94428533 -1.1361294 1.6088107 -1.698991 0.206447 4.981798 -3.9062998 0.13562387 -0.7217294 1.5537792 -4.010795 -2.4870923 -1.791838 1.3596728 1.1733276 4.071697 1.452165 4.73051 -1.751173 -1.8626872 -0.17034042 4.0237546 3.680202 3.9592056 -1.0775591 -1.2371727 -0.74629587 -1.135762 -2.2759376 -3.2276764 -0.8941995 -0.21604112 1.0000457 3.8392007 -0.16883533 0.85619634 1.1708496 2.88323 -1.01943 7.029527 -0.85673255 3.1751506 -1.5498562 -0.7769878 -4.7175803 0.9217534 1.1792985 3.4354699 1.8148997	Met-Gly is a dipeptide formed from L-methionine and glycine residues. It has a role as a metabolite. It derives from a L-methionine and a glycine.
53480960	1.0439895 5.482176 3.5747745 -7.641426 -0.30179775 -5.9007134 -3.5003078 3.649947 -4.6594048 3.902107 6.685012 -6.690778 0.9593644 -1.9199116 -1.1525595 -3.1464741 1.1435548 4.8870935 -10.157435 0.9511373 -3.9056358 -2.6904132 0.2878257 -10.496741 -2.3460371 5.0110216 0.73952043 8.479187 -4.5902534 -5.603423 1.4744097 -5.5181675 -2.4034486 4.7826996 8.761209 5.682498 -4.107995 11.653556 -0.96079695 5.4254684 -1.7593986 -7.723331 -1.0992348 -3.423164 -8.847275 0.65362877 -1.7920679 4.462864 -1.7119722 7.4785614 6.60735 3.5706873 5.7586627 4.1772156 3.7818246 -6.172314 1.1616703 -0.011253133 -0.57165617 -3.735431 -1.3124111 -9.18207 1.5201415 11.291716 3.5327945 1.1525878 1.235588 -0.85999763 4.0204787 -2.6149814 0.06511134 0.48832908 -4.4696183 4.2263203 -2.70898 0.4495978 -2.3922293 6.9067235 2.16096 1.7162174 -6.191093 -1.1453726 0.12771854 6.491776 2.752768 -0.036296308 3.3834739 3.3306634 11.873837 -5.914 2.5464349 3.8263988 5.0130486 -1.0110059 0.31370234 -0.5889962 1.5770233 0.92537224 3.8892674 4.562637 5.146185 3.0813844 -5.504953 -1.7132163 -7.442995 3.8673675 0.56662273 1.84217 3.422065 7.3490553 -4.4268246 2.9724326 -7.6411667 -2.8895254 1.4203621 -0.28935206 -4.064546 4.4999027 5.544234 8.0196 10.466609 2.9696512 -4.1697044 -0.61360604 4.3691587 -14.142279 7.6652093 11.422918 -0.5438125 6.9449844 9.483765 -4.9185357 -4.6908407 4.856088 8.310312 -2.209101 2.9875078 2.4233105 13.657815 2.0740132 -6.8805366 0.868979 1.172291 4.4465775 10.824267 -14.448247 -4.349461 10.321554 -8.373417 1.5262024 2.1166134 0.16915745 -8.209475 2.6078622 -3.4163115 2.9552844 5.554892 9.50935 14.673006 -2.2115452 -10.320002 1.9436555 -4.406013 -6.514351 6.5714064 0.36250627 7.018011 7.6750298 -5.050713 7.451443 4.203579 7.7381496 -0.68188727 1.2419016 -2.8468494 -0.06916006 13.003062 5.8587523 -10.273986 -10.1511 0.33891195 0.6407224 -5.016691 2.0374298 6.073209 3.3532968 -1.4421303 0.74243104 4.9268665 6.8927135 2.606667 12.3589115 -1.3613446 -0.47767067 0.16559365 2.085308 3.6084871 5.6890635 4.3767915 1.9653568 -4.321002 -0.13603921 3.9441323 3.8327622 2.7880056 -5.76101 0.29940474 -0.7050129 0.6896426 1.6993098 -3.8915024 0.26942053 3.851715 -8.05589 0.02799721 -0.8441377 -4.7122 -2.3171806 9.045986 -3.6838162 -3.167991 6.595051 -4.781302 6.3608623 -15.816011 2.375208 -5.4092746 1.5860606 -5.3641925 5.474932 2.6382196 2.2858183 -4.1118116 -4.8882284 1.805865 0.47699428 10.6672 -0.16132717 -6.3248 -1.1575241 -1.4035678 -2.3128304 2.8289154 -2.5105686 3.5200105 3.1715071 0.42455542 -1.6888484 -3.8927286 8.166946 6.62566 -0.22435841 -1.6304224 0.8415114 3.3689249 -4.1610475 6.7333817 -6.814088 -5.7886477 -2.877512 1.3679364 -5.9598694 0.08040765 -2.9002104 5.1776896 0.25466526 1.9107202 -3.9250803 7.354435 -3.7547178 -4.0878935 -2.7409956 0.4283555 2.1010077 2.5189815 12.367535 -3.1609595 -4.187677 6.2525334 -3.5770125 -5.148935 1.2499893 -2.706894 -1.6203216 8.3149605 3.7723148 1.1504039 -3.1470222 6.7623205 5.163003 7.0657434 1.4659482 6.704787 -1.7839625 3.7832007 -7.37593 3.5667703 -0.29561383 3.3977084 4.7128406	2-[(9Z)-hexadecenoyl]glycerol is a monoacylglycerol 16:1 in which the acyl group specified at position 2 is 9Z)-hexadecenoyl. It derives from a palmitoleic acid.
247	0.3808901 -0.56231534 0.07449995 -1.212511 1.7909199 -1.790688 -0.2775373 0.28506666 -1.8015255 1.2078784 2.3394127 -2.2016172 0.5123078 3.075277 -0.015245885 -1.9672277 -1.580301 -1.0075176 -4.4727407 0.918842 -1.1388273 -3.6536827 -1.258781 -0.94464797 -1.5894649 2.3792303 -0.20118208 3.0473294 -0.17286795 -3.8464906 -1.5073974 -2.798507 -0.13617373 1.0197148 1.2671155 2.534006 -0.8576568 4.6451883 0.9872051 3.393412 -1.7031842 -0.9072827 -1.0484757 0.36589587 -2.9808915 1.7529224 2.1009874 -1.7421942 0.47454152 -0.9852433 2.2010868 -1.1875371 2.9338474 -0.23563649 2.810304 -0.6960818 1.483232 -0.5280321 -0.9589244 -1.529619 0.7990272 -1.7231137 1.3566494 1.1253883 -0.796975 1.3898019 0.7015349 -0.29954165 0.69060415 -2.6648326 0.3138496 1.2170643 -2.0029566 0.19126509 0.1053479 0.47726083 -2.9360282 -0.460825 0.12404973 2.2688556 -0.3287897 -0.684713 -1.0585486 1.2692311 0.50646013 -0.7266085 0.38520032 1.3065286 0.7819295 0.9587954 -2.5665045 0.81013715 1.5494572 -0.2273012 -1.5394733 2.0233383 1.391893 0.80332386 0.17008775 0.51031 0.7244811 -0.79337126 0.44744316 -0.31572747 -3.9467711 0.16823564 -0.9183923 -2.831883 1.988528 2.683996 -2.5653706 -0.734407 -3.5418851 -0.8261514 2.2185469 3.2445748 1.4119349 1.081981 0.32736075 0.81325746 3.056366 -1.407976 -0.84300554 0.16137476 -0.57351136 -6.2696767 3.185707 4.079454 -0.18246251 1.8030854 1.7279288 -1.9878786 -1.6330799 -0.23566358 0.40493014 2.483172 0.96470827 -0.49429673 4.674034 0.26534945 -1.5044211 1.2795569 0.55909896 1.3779573 3.7182384 -2.6293466 0.721667 1.7860874 -1.1454228 0.06252343 0.9289567 -0.5802781 -5.2649026 0.12266389 -0.9758539 1.4798975 0.27651802 1.3067579 3.433489 -0.12836137 -1.9317774 3.758321 -0.8357387 -2.7316859 1.8209512 -2.2830138 0.026306823 3.6758037 0.015985072 2.0788136 2.142443 3.4117305 1.0435799 2.6703398 1.1151116 0.30075163 5.0333166 1.1987615 -1.391697 -2.6634166 2.390401 0.65918624 -1.9546595 -3.4099872 2.0018706 -0.0514545 -4.7382994 1.906737 -0.6781392 1.6975839 4.9766374 3.9549189 -0.03997363 -1.4784597 -0.699381 -0.108016 0.023717493 2.4288847 0.92199403 -0.36944085 -1.793755 -0.6308365 0.13213713 -0.10822132 0.8604956 0.3964113 1.0037519 -0.27965206 1.9717314 0.907326 -1.1468858 0.21600069 -0.6294428 -0.7521755 0.20857921 0.50114834 -1.2659135 0.62484455 1.6717248 -0.17182839 0.20717266 1.6603901 -1.5187471 0.09849462 -2.4230213 -1.8996875 -0.58462995 0.12735361 0.04077737 -0.19367433 2.6251075 1.4517295 -1.423423 -2.0689397 2.2993536 0.4631142 1.7862637 -0.9536056 -1.6435368 0.03545277 -0.05240017 0.9033352 0.3183211 -0.5253972 0.987833 -0.86168617 -0.43855157 1.8133705 -0.51560926 -0.35483935 0.5752046 3.1179454 0.11991978 0.7259816 -0.13404085 -0.17513481 1.7557126 0.10539451 -0.51469326 -2.503398 2.2102644 -2.0029166 -0.71361136 -1.8745413 1.8248749 1.6731081 0.99226576 -1.7836045 1.9908597 -0.054788582 -1.9973469 0.69297314 3.5493052 3.453445 1.5169189 -0.2581212 0.9985535 0.34048438 -0.9592499 -2.7602644 -1.2611631 -0.8340788 -0.85582614 0.22979894 0.97551537 0.28371832 2.3984363 -0.15121913 0.22499727 -0.6268338 4.785114 1.9535241 1.6574665 -1.7619115 0.7926718 -3.2473373 -2.1047328 3.1138954 2.5914185 1.5251412	Glycine betaine is the amino acid betaine derived from glycine. It has a role as a fundamental metabolite. It is an amino-acid betaine and a glycine derivative. It is a conjugate base of a N,N,N-trimethylglycinium.
6454902	-1.4374859 6.573245 3.9174402 0.4244218 0.8858209 -17.233475 1.5534585 -0.8578303 10.702007 3.0443606 -1.4710854 -5.0317535 -7.988377 6.8271456 3.8830383 -1.3760723 4.33039 -6.55914 -20.563519 9.076386 -4.3029375 -12.541453 -8.776035 -4.339678 -8.220132 2.6491082 1.5448529 4.2589564 1.7237074 -4.840096 1.367829 -0.6607525 3.2377489 7.3009424 14.560017 0.091272965 -3.840092 7.671244 2.1205711 0.08845439 -10.234194 2.5234985 -1.4097989 1.4761301 -2.6171482 0.8399503 -0.31240767 5.1206374 -0.86525583 17.130165 5.4702725 -2.067902 7.735358 -0.13341254 12.233904 0.7751868 -3.2735438 7.3361526 -2.4381719 -1.3316545 3.473248 -6.4349594 0.569746 4.4495955 -4.510977 -0.6451804 2.7096288 3.9366863 -1.8923613 -7.2836633 1.2831291 4.121378 -6.485106 3.9771228 1.2933872 -4.8644834 -12.36065 9.740384 -1.8004444 1.3637407 -5.9911947 -6.51747 -3.9001155 1.8533571 3.3445852 -0.9163459 8.311898 2.0483537 5.6208835 -3.3015268 -0.5849832 -1.3800513 -0.14386643 1.7876015 -0.33531216 -3.903972 7.4713297 3.097991 -0.16141176 -2.9865088 7.0086927 -0.2802006 -11.253563 -0.23803946 8.493072 3.6431854 0.37788266 2.8496912 1.9986479 2.4855456 -5.6357207 4.9028273 4.486587 -2.5732243 11.979339 -8.028173 -3.7825074 3.5845575 8.819235 6.110908 8.100464 1.9373224 -10.350738 -3.3796158 3.7128315 -15.548106 11.785038 6.478712 -10.620242 6.7340317 -0.5926229 3.5804396 -8.466797 11.338956 18.215624 3.8320508 5.391225 -2.3550231 11.625655 10.810101 -6.3723984 0.8350409 3.8618982 2.678613 18.176285 -4.7064443 -7.28324 12.334851 -10.280868 2.1327953 8.703411 2.8027415 -8.077881 2.8117614 -0.60600805 5.7890415 14.796816 7.421427 15.313517 -4.042283 -14.028403 1.5736194 -6.207472 -0.9722417 4.66756 -1.9992158 23.590239 5.584299 -7.0584645 -0.14801425 6.646129 9.03724 6.680348 -2.5363872 -2.1207194 1.9403056 9.805957 9.034957 -1.9922568 0.2594002 -9.099349 1.5498705 -8.710959 -0.35608757 1.3199137 -3.4308257 3.8826811 -7.6151414 1.7395059 -1.7238688 5.902849 4.4769707 1.7484324 5.302132 0.7221008 7.005145 1.1046791 1.3642669 1.4972541 1.16759 0.96072 -0.87185854 4.4540524 9.887479 4.4425874 -0.96285516 -2.5998867 0.07292616 -0.025442723 6.6830163 2.5356472 -1.2734144 -6.864937 -2.8698628 -4.678679 6.709279 -1.8694532 0.87652063 4.476974 -6.3915105 -1.9369222 -2.265652 -0.049320772 7.927948 -2.702282 -8.650939 -8.032917 1.146948 4.5642705 2.1348348 1.1382021 1.674978 2.8899558 2.6329987 -2.9152212 0.38795137 9.899615 -0.0683036 -10.500328 -4.984873 -4.1482663 -2.8804564 -1.9620059 -0.4558124 7.7063007 2.3104453 0.8035198 -5.95472 -1.6236228 -1.8526735 2.5409093 3.0066757 -5.654485 5.097193 6.671944 7.970671 -0.2638049 -12.345539 -6.3951206 3.2048857 -6.69077 -4.462781 2.3695674 0.264062 1.3505148 -3.4132788 6.7396603 2.9126477 6.6756606 -0.4824998 0.38535154 1.3886657 0.288988 0.17637779 12.398621 13.051079 -0.32364333 -5.665945 5.762554 5.074441 1.5690957 -3.363326 1.101038 -0.8006109 7.9421678 -7.1391478 -5.016153 -4.3313975 9.742974 3.6299512 2.4351676 -4.5761003 14.725154 -0.68930113 3.5771785 -11.207775 -1.2378445 -3.274611 6.4018884 3.5071743	Allolactose is a glycosylglucose consisting of galactose and glucose units linked through a 1-6 glycosidic linkage. It has a role as an Escherichia coli metabolite.
10073682	-1.482702 5.9204116 -3.8376596 -4.6762104 0.6733092 -11.734818 -7.6423154 4.726794 -2.4838712 4.9896226 9.721483 -10.610215 3.8141992 17.62538 10.512884 0.8144347 9.987629 1.2467141 -16.635399 8.711087 -6.403955 -10.188244 -0.11246087 -11.57512 2.0111363 0.4787499 2.00904 14.674873 -4.040106 -3.3942542 -0.6180874 -3.09963 5.807521 7.573231 2.795985 5.2495656 3.7148213 4.470492 -1.5184081 -1.2419724 -5.2751055 1.8903217 4.5143986 -8.078412 2.191296 -3.9634395 11.8514185 -6.1746545 1.8548756 11.531721 10.117852 -1.3895376 5.3122954 4.0142264 -1.5282267 4.4384165 -11.180507 -4.284697 -3.6674666 0.031831224 -4.959383 -2.9659483 -4.205853 3.409621 -2.209432 -2.4735699 0.91013914 5.2454376 -2.2559223 3.7383237 5.8417206 3.142222 -2.1650107 0.46925265 -2.9865754 -8.635249 -12.466561 14.014503 13.951825 11.296844 2.0776515 -6.098509 0.62029094 0.9063193 0.8220706 -5.018595 -0.6956297 -5.4737344 15.134192 -6.2275505 -1.1923066 -7.8665934 -0.91971165 2.2308545 0.18775004 1.6474624 2.2457674 1.5978146 -11.064804 -1.3139935 2.120512 -12.382565 -13.46156 -2.692509 9.744836 1.5868096 -3.9636788 -7.5523114 2.697351 -2.1434097 -6.969397 -3.8332946 -2.7423136 -2.092308 10.596671 -8.845065 3.911713 -0.5281145 3.8912807 11.013278 5.752678 0.5035378 -7.4285827 -5.490129 13.460726 -12.2106285 9.557584 8.456973 -5.9457626 2.666287 5.301497 2.0777633 -14.025152 -1.6228353 15.201438 10.2277155 -1.934193 -5.7294917 7.407886 12.350294 -5.3496933 -2.036485 -2.8699565 6.8278246 14.246299 -11.754838 -3.2506814 0.75266796 -10.488599 2.9992464 11.467766 -5.880023 -20.336 3.5844812 -3.2291753 3.0741162 10.347634 0.8873993 -0.86312544 -11.638851 -6.8920727 1.7249596 -2.5906062 -4.1125455 7.9496055 -4.529599 15.874679 6.2101703 -5.4368634 -8.48177 -2.6540055 3.095409 10.518608 -2.157095 2.7777946 -3.3238776 4.842828 3.7925322 -5.6550593 5.7088094 8.926664 -2.0810015 -14.631673 -5.225277 6.0256653 -5.410111 -10.2876425 2.302242 -1.8776702 4.551037 8.636787 -0.083106294 2.0987756 0.45431784 -10.556488 0.13298061 6.3694882 -4.227436 -0.8612238 -0.4122504 3.4782226 -13.77831 4.4152603 4.6956286 -1.2988518 -0.26199633 -0.7335099 -3.1151555 9.008596 5.063467 -1.0136101 9.848191 1.0801456 -2.4806259 5.490164 1.0207775 -2.7694466 2.5819812 -0.6888657 -7.8129554 3.2401686 -9.815478 -9.297174 -0.917138 -9.72056 -3.533247 6.5012503 -2.9065201 -0.011778921 -6.860004 7.2696548 13.219182 5.0218644 -3.8134508 -4.753145 1.47244 -3.6364198 1.5363523 -0.17881352 -5.4019814 -0.9585298 -7.9585276 -6.54476 1.0721067 1.519644 -3.6732533 3.0338702 1.212168 -3.4612086 1.5774931 2.757939 11.749282 1.9413359 2.9045923 -4.6247277 -1.5675426 6.0267076 -10.749788 1.5958986 -5.7633576 -1.6120213 -7.30071 -9.507992 1.5511439 -14.860663 -1.7281085 1.4949893 1.4441049 2.084537 7.2942796 3.8869152 -4.4188657 -0.84774125 16.975706 11.092825 -7.229569 6.2150893 8.494029 2.7538483 -2.1429558 -15.514275 -9.236001 -6.4967914 8.292256 8.692931 -9.819626 3.2045162 -1.0631454 10.844509 4.2665544 -0.1410016 0.4724213 10.927639 -0.80262196 1.3318497 -7.307117 6.875459 -5.9364996 3.3308103 5.705617	Guangsangon L is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and 2,4-dihydroxybenzaldehyde moieties at positions 5'', 4'' and 3'' respectively. Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a polyphenol, an aromatic ketone and a dihydroxybenzaldehyde.
86289339	-1.4169991 3.6435852 -1.3318664 -4.5180116 1.0607605 -9.025693 -4.4390855 4.805905 -3.1353686 2.5444617 5.3999724 -7.2491913 1.7829628 4.5216074 3.9739678 -1.5407095 3.252853 1.6391004 -8.511325 3.2317433 -3.8590796 -5.4575777 0.57481545 -8.187007 2.7352614 -0.30225515 0.28009865 7.157753 -3.0340912 -4.4066315 -2.1725721 -3.841079 3.5002635 2.7452352 -0.8407587 4.917093 1.7562468 3.3545365 0.214129 2.5916033 -3.2623603 1.4036928 1.1714865 -4.691838 -1.5832283 -0.6204778 6.612715 -2.180327 -1.8518566 5.0736594 6.7324014 1.2104459 2.6673198 4.104114 -1.5681612 -0.9709788 -5.353666 -6.0655794 -2.5215983 0.35520658 -2.0311084 -1.8082596 -1.5602272 -0.87122834 -1.8609945 1.2763919 1.1503174 1.3146248 -1.4666026 4.314529 2.9764144 1.3412278 -1.0687959 1.6088319 -2.9827526 -3.5551043 -6.1876235 4.674574 6.7081985 6.4412956 1.2806503 -5.3088217 -0.64536935 -0.11641907 0.39007676 -2.3720615 -0.48247796 -0.64995784 6.248952 -1.5989345 -1.1150731 -4.9764543 0.010534944 1.858306 0.7178404 1.2195888 2.0841596 -1.6110263 -7.458339 -0.46629193 -1.0193543 -4.1435995 -6.6032405 -3.3142395 3.5125082 -0.40746737 -1.3640169 -4.2393327 2.0971682 0.86518216 -2.1479843 -3.5976064 -4.3828716 -0.5660309 6.8178887 -2.5942583 4.588556 0.32444862 0.7759973 6.2177873 2.3166754 -1.9411595 -4.431109 -2.3392916 6.193509 -5.162334 4.4648933 6.840327 -0.27663577 1.3056728 4.7630725 0.71699125 -7.610091 1.3896627 6.4249353 4.3901224 -2.9776196 -4.266418 4.1505966 4.966623 -1.8987921 -1.3727033 -1.9612107 3.9111874 9.168515 -7.3220325 -1.2362349 1.7225893 -4.8617196 1.7773503 7.940729 -3.525223 -10.758294 1.0297471 -2.1988697 1.2328988 5.4448767 0.27966052 0.41227818 -6.3057947 -2.817551 -0.6086092 -0.90032315 -3.3291068 6.264844 -4.39534 9.586534 4.138973 -4.7475963 -3.900836 -0.93133664 0.09717955 6.824488 -0.46414843 2.4138901 -1.9644082 4.7352843 1.2334263 -4.528523 -0.18499327 7.936053 -2.3897276 -8.083511 -2.4190369 3.1050594 -0.3950069 -7.2371073 2.6769748 -1.4959604 2.3196194 6.45405 -0.46294528 0.18401343 -0.4446653 -7.772041 -1.3744384 5.1858573 0.09851079 -1.4772595 -1.8664454 -2.4438202 -9.364862 1.1844463 3.24879 -0.29999822 -0.6104661 1.8159449 -1.2685093 6.402535 3.4401 -1.528194 5.816826 1.6885195 -0.444304 4.938289 0.5367597 -3.546077 1.422414 0.91564775 -3.412391 2.5332248 -4.082104 -7.502564 -1.4138001 -8.131554 1.6936884 5.067881 -1.0097175 -0.074012786 -3.5612743 3.5937667 8.523126 -0.36187816 -2.2791202 -2.415108 0.58846414 -1.5179716 -0.1232892 0.7463607 -1.7656806 0.94722986 -3.405583 -3.9331748 0.78897744 0.13625096 -4.081411 3.1097543 1.367712 -3.7329426 2.7518902 3.5487206 6.233314 1.8187338 -0.26712134 -5.1680546 -0.82499707 2.8853307 -4.147607 1.3406423 -6.484755 0.2535352 -5.7022653 -3.7179015 2.2394063 -5.6845226 -0.34341556 -0.83995366 1.9610071 1.4341305 2.9136996 2.4591346 -1.309562 1.890092 10.075647 8.0897 -3.2358158 2.8500416 3.6211598 -0.3232202 0.10454021 -6.923363 -5.659452 -3.3483224 4.373302 3.4679582 -3.811054 4.6456966 -0.5300784 4.6564283 -0.43675995 3.827844 1.6487825 4.5117955 -2.3803408 1.7697253 -4.3659277 4.053702 -1.2591578 2.7032092 5.108735	Licodione(1-) is a phenolate anion obtained by deprotonation of the 4'-hydroxy group of licodione. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a licodione.
5280884	1.9777209 8.067727 -1.6774676 -3.3887498 -1.1322974 -6.7409954 -5.794458 2.9993978 -5.5011854 7.158002 5.577737 -6.242379 1.4871628 4.604964 2.6996567 -2.7018542 4.2790117 3.0812747 -12.092386 3.6603403 -4.384799 -7.094227 -1.7990394 -7.7526674 -3.6943798 5.7585397 2.314575 10.329903 -3.0239477 -7.154689 -0.9977144 -5.005758 -1.304123 6.9417768 10.299409 5.908627 -1.5909828 8.319275 -2.477513 3.4916644 -0.5260775 -3.9053895 2.6874006 -2.1022208 -7.8623586 0.057758264 -0.31928718 1.6017299 -1.2836711 5.6989274 7.3939834 2.5980535 7.3805804 4.327199 2.376992 -3.2444627 -0.30662605 -0.88331777 0.4191512 -4.2038355 1.7807603 -8.247585 -0.29919317 8.989675 1.4425184 -0.5205493 2.0892189 1.6042709 3.125985 -6.122193 2.725178 1.9387616 -5.782699 1.5306352 -0.38066298 -0.037392482 -3.5086477 7.2946105 2.473018 2.4681177 -4.050611 -1.6669927 3.271384 7.0821233 2.130812 -3.0537255 0.653706 -0.3850632 9.027062 -6.5002375 2.2296722 3.0529583 6.1564918 -1.4644053 -1.1530819 1.4113653 -1.5475051 0.0654154 -0.22036001 0.21663657 2.3248248 -0.5804817 -6.3336706 -2.6667244 -1.203685 4.0801086 -1.4711103 0.25892127 1.4475464 6.2890644 -6.1818104 -1.0541497 -8.599937 -3.0497088 1.1367589 -0.40539566 -2.835185 4.866483 5.0332603 7.2366395 9.166152 1.4084911 -2.3870902 -0.42573008 7.0417633 -13.768281 8.788284 9.533309 -5.121639 6.625249 10.056995 -2.5719097 -4.872431 2.019076 8.016809 -1.6832728 2.8545487 2.0827065 9.883742 3.5342407 -1.6744568 -0.10762576 0.9755548 6.4513836 8.802566 -10.073717 -3.3472495 6.0475097 -6.6818914 0.056784842 1.3777487 -3.457904 -11.064169 2.816572 -2.9478247 0.2681616 4.1463065 7.179072 10.608064 -3.6141622 -9.659518 4.5549874 -2.2728703 -5.697936 6.0054984 -0.9890753 6.162671 7.2341866 -5.932779 3.4895468 0.24950895 8.347745 0.6842021 1.6058154 -0.6450771 -0.23595314 9.46614 3.9847238 -5.4680123 -4.395738 1.8115599 1.8292294 -7.6360116 -0.11113722 6.645928 1.7394599 -5.6477532 -0.41718802 4.2891808 6.110436 3.8814769 8.951588 0.17110875 -1.467724 0.78560865 3.9410229 6.442321 4.388135 4.1809993 2.0666742 -1.6351774 -2.387627 1.8396873 2.4108613 2.3571322 -2.9579787 1.2827307 -4.877696 2.847333 -0.9066231 -0.88415337 3.3664987 5.2321787 -8.346548 3.3638165 -1.8306053 -2.8618498 -3.7525935 4.3435326 -5.35598 -1.7702988 3.0805132 -4.3925877 4.785776 -12.581269 0.77431715 -5.8411474 0.9905668 -3.8722925 3.7962651 3.6593835 2.2717772 0.18701023 -4.513218 0.8081267 -1.4385043 8.638572 -2.463172 -6.0481024 -6.4056306 -3.2076766 -2.293132 -0.19120392 -2.3813207 1.8373966 1.1045551 -1.2860157 -1.5681341 -5.483668 3.7229428 7.7223988 1.6836298 -2.5746343 3.8950632 3.4872992 -2.9784884 9.642069 -3.4791768 -6.865995 -3.5606577 1.9201082 -4.392577 -4.3670263 -3.087129 0.2680142 1.5596981 5.814044 -5.1059904 5.555898 -1.8533297 -3.016484 -1.5181707 -0.7938741 1.6531336 2.0027587 7.9414525 -0.6881785 -0.16807482 5.190401 -4.743011 -7.1151347 2.4307492 -0.5672585 2.442572 6.8394938 2.5771513 -1.8641828 -1.1033628 6.979891 5.719948 2.6979094 0.37974066 7.1315155 -1.8617864 1.1486027 -4.851519 5.0205703 -0.5011367 1.7252238 3.8505876	Prostaglandin J2 is a member of the class of prostaglandins J that consists of prosta-5,9,13-trien-1-oic acid substituted by an oxo group at position 11 and a hydroxy group at position 15 (the 5Z,13E,15S stereoisomer). It has a role as a human metabolite. It derives from a prostaglandin D2. It is a conjugate acid of a prostaglandin J2(1-).
3084169	-0.053059235 0.9084005 -0.021208465 0.1334454 -1.4736834 -0.9078332 0.3390534 0.2549897 -0.50953054 1.2662444 1.3661788 -0.9777707 0.67494154 -0.13416614 0.40552327 -0.6729769 0.032860585 -0.37792936 -1.9986757 1.4046803 -1.1981891 -0.75683254 -0.9420287 -0.5193501 -1.1840825 0.60491955 -0.4479022 0.7276172 -0.4574319 -1.2404423 -1.0689361 -0.27891698 0.50495094 1.2851667 0.9012943 0.7270721 -0.38201213 0.59992975 1.0970962 1.2247512 -0.9001739 -0.2826839 -0.17522602 0.17579798 -0.4208627 0.8872498 1.1938723 -0.7927424 -1.4031875 -0.611008 1.4311572 0.15311012 0.3808348 0.69003284 1.0908291 1.0210415 -0.32445028 0.105884776 -0.3583419 -0.15539777 0.44844574 -1.0052567 0.16857584 0.769386 -0.63568527 0.71537906 0.505035 0.3613261 -0.34868777 0.44060865 0.5501313 0.6390616 -1.0929356 0.023223057 -0.52879226 -0.52788043 -0.41629523 0.023274459 0.21528333 0.62574756 -0.20499532 -0.87703776 -0.30512324 0.7768048 -0.027263565 -0.99843186 0.18187615 0.8298939 0.8765072 0.2923587 -0.09287562 -0.6372218 -0.011073941 0.35423148 -0.30719602 0.38477725 0.99210715 -0.77233523 -0.26595938 0.025136534 0.91457206 0.09915262 -0.9082124 -0.17222905 -0.086367734 -0.6381538 -0.005863305 0.9197506 0.20443684 1.1285754 -0.5812303 -0.023194779 -0.16549829 0.045738824 -0.13193028 0.52798945 -0.6463016 -0.39792734 0.45742142 0.31847012 0.14583404 -0.37439835 -1.2225617 -0.7185955 -0.34337315 -0.0895618 0.8778819 0.8550349 -0.18420961 0.4995531 0.39277646 -0.22384825 -1.0001885 0.31726372 0.8310737 0.025572497 0.8433571 -0.558606 1.4025011 -0.22974509 -0.06385813 0.60084444 0.46185896 0.6126438 1.8478751 -1.172403 -0.95302945 1.2555453 0.38628685 -0.10272507 0.4260709 -0.33940125 -1.0428405 -0.22759664 -0.060544755 0.7034506 1.1782178 0.5596083 0.09451696 0.07389316 -0.2568536 0.3447885 -0.70842123 0.43827933 0.24508926 -1.1408451 2.2756064 1.1547484 -0.9830343 -0.02656775 0.09265261 0.53659123 0.7823443 -0.095351316 0.32253754 0.1197092 1.9469466 0.7251845 -0.077540874 -0.04962158 -0.21245795 -0.45583424 -1.1181805 -0.25236544 -0.1405564 0.3729292 -1.0939038 0.52584887 0.5831424 -0.18435363 1.2885988 1.5611881 0.6115897 -0.32666337 -0.16804573 1.0064094 1.3967412 -0.19521648 0.3514151 -0.17918831 -0.9285157 -0.6209527 1.2655957 1.0169871 -0.069716595 -0.3600736 0.2197298 0.045928627 0.6813036 0.79543245 -0.031902157 0.8989989 0.62428486 0.55187494 1.297944 -0.034582306 -1.1357036 0.9756653 0.9953918 0.5185436 0.30799258 -0.8445301 0.0055642677 0.73646057 -1.5404692 -0.58520913 0.28541443 -0.2096811 -0.15544243 -0.17758343 0.9881816 1.3656669 -0.03357645 0.5789948 0.09552761 -0.27630302 -0.45301005 0.29225633 -0.35162538 -0.28261366 0.34924215 -0.88451654 -0.6791612 0.5033302 0.001351906 -0.56133366 0.22991851 -0.09996563 -1.2249864 -0.027892016 0.57612914 0.5558243 0.9566051 1.2591583 0.12118341 0.06100112 0.058182947 -0.9370488 0.16593826 0.16655487 0.15663965 -0.20244439 -0.2927043 -0.100628436 0.11435713 -0.7008699 0.81046736 -0.054137725 1.301323 -0.080365814 0.05513153 0.50495946 0.4453755 0.66021067 1.1510403 -0.13731888 0.6369349 0.0062360913 -0.1028194 -0.62465733 -0.10879533 -0.6370908 -1.3077164 0.27757442 1.7348081 -0.5755688 -0.23379433 0.17752272 0.36089677 1.0138708 1.4926807 -0.82611835 0.75011903 -1.1667061 0.52083844 -0.45219618 -0.40296158 0.7613143 1.6984781 -0.19058871	Phosphonic acid is a phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to a single hydrogen and two hydroxy groups and via a double bond to an oxygen. The parent of the class of phosphonic acids. It has a role as a fungicide. It is a member of phosphonic acids and a phosphorus oxoacid. It is a conjugate acid of a phosphonate(1-). It is a tautomer of a phosphorous acid.
9916153	4.5746 5.797909 -1.8624176 -3.8422577 -9.772808 -7.826205 -5.952946 0.7303186 3.9836822 12.132834 5.3799176 -7.898847 -0.16434827 15.87734 2.119083 0.5502433 14.7727165 -4.953423 -18.00615 7.8864846 -8.190105 -15.373525 -10.728007 -4.932121 -12.106588 1.1658272 2.704852 19.626884 -2.6332586 -8.512393 3.664929 -3.3802292 -4.0533867 11.128337 16.563688 1.1763557 -1.6737349 9.185218 -8.4619055 1.9438426 -6.5431404 4.2762775 10.54481 -4.407555 -4.1627088 -8.599508 3.2732737 -0.79119194 -0.43978333 11.940566 11.005319 -6.1352324 8.763817 0.22070605 6.436081 7.964281 -1.3299092 7.0192456 -2.5601335 -1.0587418 6.7675543 -11.129258 -2.9808145 19.84898 -3.9062111 -3.089706 7.2494273 8.403154 3.3732746 -4.1590075 -4.9733934 5.271012 -13.313085 1.1323234 4.1796417 -4.180772 -9.534706 13.648754 6.705992 9.461113 -6.932928 0.34365988 2.1331391 11.563614 3.7989614 -8.82713 7.595498 -4.057695 17.770796 -6.7928553 -0.20410345 1.4628059 -1.4969143 3.3902957 -5.417464 6.9332094 4.0450263 5.1862 -2.8523684 -2.5247147 5.2376723 -9.362802 -10.712873 1.2189518 6.5688863 4.790291 -5.905829 -5.8919897 -3.748147 10.527525 -9.655553 -0.19537172 -1.9343328 -4.0451717 8.742658 -5.6468086 -0.31964347 2.2625217 8.735754 8.887482 4.2924476 3.2019467 -6.197833 -3.0394206 8.2679205 -17.725891 15.136513 7.007831 -5.6870437 11.797013 8.715404 -0.523498 -17.186821 7.9871254 15.5463705 2.8483996 5.3745155 5.7953405 14.741465 10.987025 -9.015889 -1.289187 -3.620563 4.7706904 9.525334 -12.730897 -7.81784 8.857309 -11.233778 0.9240978 -2.767516 -3.2309144 -16.319918 7.234395 4.1962075 -2.3472638 9.450574 9.698635 10.993615 -7.364759 -11.313622 3.1627982 -8.622142 -6.6465774 -8.365882 0.14564428 17.565857 10.743035 -12.169528 -4.9670105 2.3054297 12.314613 2.5170085 3.1750371 -5.4747796 -6.133961 7.834333 15.066479 -4.4000106 0.15101033 -1.3474509 3.5911214 -9.488468 -0.13571033 5.0779757 -3.2389264 -6.7522826 3.19585 4.9412317 3.9172924 7.419445 9.301358 3.2053049 -3.5566 6.2181115 2.835121 7.859876 -0.2603036 4.667401 7.754509 0.9813572 -2.6930194 7.142274 12.532967 1.7372859 1.7273757 4.632377 -3.62151 5.062835 6.8827424 4.9964547 -2.2235017 -4.7186255 -7.313632 -0.6051715 6.765357 -0.056257457 -0.7879907 2.3776615 -0.5258304 1.5903927 -7.900501 -5.334108 4.9580183 -10.70607 -8.697282 -5.929281 3.13973 0.6421826 5.51762 5.5805297 3.8927877 5.5181475 -4.3979206 2.982489 3.0991638 7.3326015 -0.802952 -4.5014024 -11.289863 -6.240332 0.43891934 -2.138664 0.20652708 -0.20973206 -1.3779594 -0.7751674 0.62139195 -5.521534 -8.519463 6.6011543 6.4798956 -4.0442863 5.3660226 0.8068261 5.8228364 5.9309506 -7.4152 -0.85501564 4.4744425 -7.554872 1.4122429 -6.778153 -3.9035764 -4.7965436 -2.7820878 4.8824654 -2.324782 6.8141265 0.22052115 0.3379792 -5.8008738 -3.7702353 7.061654 10.233989 -3.8573077 -0.52773124 2.7888374 0.7508428 -5.3925657 -16.747904 -3.4300976 -5.017076 6.232581 4.9020905 -9.364385 -11.870146 -3.2777486 12.571086 5.78898 5.6096935 -3.3181188 20.002834 -2.1630452 -5.769605 -18.868425 3.2800877 -1.9789336 0.8480261 9.5139265	YW3548 is a terpene lactone that is obtained from Codinea simplex and acts as an inhibitor of glycerophosphoinositol biosynthesis. It has a role as a fungal metabolite and a glycerophosphoinositol synthesis inhibitor. It is a terpene lactone, a tertiary alcohol and an olefinic compound.
6023583	-3.5230417 3.2811646 -3.3872032 -2.7848442 2.1282022 -4.773055 -8.866065 1.0865346 -3.0141497 1.2547395 4.812695 -5.943854 1.575083 5.1924157 3.187679 0.13498586 1.3136214 0.49612698 -10.203186 4.6326 -5.240996 -1.1468441 0.97649086 -6.0389113 -0.13718276 -0.47021216 -2.365571 6.8689938 -2.6592588 -4.9645567 -2.1251376 -2.3648875 4.897146 3.9237792 -1.4633765 5.047629 2.6847098 2.03262 0.9899825 0.14111294 -3.9107802 0.8228755 1.3726137 -3.2214935 -2.6457982 -4.631804 7.084496 -6.773591 -1.9131784 2.6282783 5.412906 0.29948473 6.4508376 3.0234947 0.8794149 1.2808783 -4.962324 -3.8456442 -5.650365 -0.17796203 -0.19621484 -1.6282011 0.15805879 4.4716554 -1.4720426 1.4554725 -0.07466329 1.4547771 -0.7965614 3.4074008 -0.037553325 4.7703767 -2.2086246 -0.32815653 -2.6168897 0.3411298 -3.8369315 3.9334748 6.2441072 7.83666 2.3359005 -2.8801842 1.4308853 0.118387274 -2.0565007 -0.9181801 1.3319906 0.22856274 7.7917843 -0.67326015 -2.556896 -4.5846324 0.26814717 2.343416 0.955116 1.5029988 -1.2720098 1.3076212 -5.368456 -0.63236547 -0.42496526 -1.648252 -5.571698 -4.151021 3.4095213 0.67475873 1.1396501 -3.8916018 0.81669295 3.4108422 -1.9737289 -5.0959606 -5.5995603 -3.2847998 3.5922801 -2.3787081 4.9000707 2.8964694 0.098807804 3.192657 2.2708902 -4.8592076 -4.2806954 -1.3495659 6.100213 -4.759573 5.2078047 4.4686394 2.4565701 1.2155493 4.8248553 -0.6390923 -6.582394 5.1731524 4.8873196 1.9947771 -1.9288039 -4.0599008 2.6699991 3.3973312 -1.1827269 0.6269492 -0.8654659 0.7364287 7.829112 -9.756626 -1.7807933 2.3946583 -7.6271544 1.2048237 6.995673 -3.404631 -7.742754 0.5855908 0.8777196 0.40796658 4.3526773 -0.26288867 0.700805 -5.7860346 -1.6831399 -1.1237727 -5.4297934 -1.4476821 4.177799 -5.263144 11.854465 4.0708375 -3.2290199 -2.2735445 -1.1406112 -1.2762716 7.372587 -1.1575075 3.1976533 -4.665044 4.353003 -1.7445023 -4.6705055 -1.9279559 6.4572186 0.87005025 -2.858834 -3.2157848 6.306894 0.9400791 -7.445395 3.2539454 -2.0841548 -0.02142987 9.714733 -0.6471988 -0.5035699 -2.5181491 -4.591697 -2.3776364 1.3732281 -2.4164891 -0.5774061 -2.9964595 1.4089568 -8.686213 2.5366125 1.9098364 0.25976998 1.9899546 -0.50640994 -0.8794809 6.456052 2.401274 -3.1193666 6.882317 4.80423 2.360651 4.5869226 2.0566359 -4.3224382 2.080613 -1.4916611 -1.9860998 3.750627 -9.717305 -5.7121377 -2.3786917 -6.283627 2.1845112 6.0739245 -5.982078 1.2849911 -3.5712233 2.2451172 7.9613853 2.1441057 -1.8942122 -1.4219164 2.5852444 -1.0435265 0.44323012 -0.57765365 2.5566037 0.9130858 -5.84837 -1.2032659 2.132879 -1.7501336 -2.5094452 6.0675797 0.19517376 -4.833243 1.3176916 1.4014776 4.487647 4.063697 -2.9321184 -5.5175385 -0.18025145 3.5399828 -3.0438476 0.6608404 -5.1332726 -0.5945063 -1.3702104 -4.8111925 3.2511694 -6.093653 -2.6799312 -3.3945866 1.5712367 1.2531966 4.745224 0.81620747 -3.4593267 2.0563931 8.493661 10.126761 -7.7860193 2.7550871 5.403771 -2.5895655 -0.07865466 -7.600778 -6.6531 -5.574808 5.949608 3.7972264 -1.1831127 5.7562847 -1.686789 2.2561905 -2.0621603 4.010434 2.717281 2.9130166 -4.798213 3.3730006 -1.1994026 1.5731905 4.170263 0.7789521 3.1066172	Pyrifenox is an oxime O-ether that is the O-methyloxime of 2',4'-dichloro-2-(3-pyridyl)acetophenone. A fungicide used for control of powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, an oxime O-ether and a member of pyridines.
46926266	-2.8373415 4.3953824 -2.348171 -6.287328 -0.7219233 -14.433239 -5.9184556 4.767156 -6.9115005 6.0923615 8.900107 -11.632574 0.66340256 0.6618662 0.5296349 -1.8746746 -0.57331645 1.1317403 -10.993476 6.381443 -11.766541 -7.9015026 -5.7247744 -14.001838 0.48238057 1.6176376 2.5286615 10.06759 -6.075322 -8.753853 -2.6068463 -7.73388 3.8097873 6.393347 2.0939624 5.42279 0.4756259 4.6205983 -0.84977835 7.8205028 -6.5317626 1.0987229 1.5199821 -0.31523636 -4.532584 -2.523461 8.646803 -3.3612373 -5.503504 6.2549124 13.686797 1.672504 5.451919 3.9093513 2.5132618 -1.9234793 -3.3585184 -4.0591006 -5.403766 0.32641178 0.044622704 -2.556063 0.53067267 2.5727906 -3.8117676 5.179036 3.22742 -1.6350065 0.094557725 4.4969544 2.885802 6.36393 -6.7632985 0.62536716 -7.1292877 -4.044868 -10.508763 4.8301625 6.0838127 9.897402 -3.3709621 -9.7913885 -1.2798095 2.6060507 0.73710436 -6.787275 3.2145255 3.8304708 10.453336 0.5342147 -2.783052 -5.0280666 -2.5153852 6.1900525 -4.834282 3.5259461 1.5604463 -3.9321685 -9.041418 -0.09280484 2.029638 -2.391382 -11.453971 -6.458074 5.978643 -1.5871407 -2.050212 -6.6315374 -1.6406109 7.957028 -4.7819257 -6.9031415 -9.058897 0.7982969 10.917824 -6.1704035 7.1214886 1.7670072 4.310318 6.491264 3.190566 -4.0917215 -8.349414 -4.047956 8.959611 -8.57168 12.548651 14.062572 -0.22149846 2.6246047 9.8412285 1.7441709 -12.301709 7.305878 8.12521 2.0041566 -1.4144586 -5.3878117 8.613813 2.0350764 -2.6810749 -2.2454407 2.4281867 9.395553 17.245123 -9.001378 0.15680102 7.9362655 -6.892937 2.2749207 8.027557 -2.7734947 -12.973551 0.13544911 1.2766128 -0.29107928 10.315224 1.9989443 3.886323 -6.26586 -9.122458 -0.47686148 -7.526945 -5.4449673 6.46196 -11.086915 17.787146 7.1489577 -9.483532 -4.251893 -1.6257868 2.4216187 9.635732 -1.6382978 3.5486531 -6.665355 10.134206 5.8394113 -8.169542 -6.157614 11.42674 0.5618762 -8.8038435 -1.8796818 4.627383 -1.2973071 -8.39353 2.7091844 1.1661674 4.4640627 13.227479 2.5371096 1.5837097 -2.6067603 -12.5842085 1.226958 4.562285 2.0728674 0.095502496 -1.6228014 -6.5775256 -11.645283 3.116974 6.9754243 1.5317792 -0.5320231 3.1889312 -1.8612305 7.6080737 5.4186234 -0.75223345 2.8665996 2.773559 2.2780187 6.5489197 5.2792535 -8.182979 0.33490178 0.04483527 -2.9629118 5.6393237 -5.6294727 -9.592897 -3.655016 -16.33041 0.35181934 5.0631824 -2.4685671 -6.539404 2.206348 0.621765 11.074173 -2.38309 -3.3971353 -0.7169141 0.5576489 -0.48751277 -0.5705783 -0.26178828 -0.8086016 5.553468 -5.8301578 -3.3112636 -2.7766154 0.60880053 -6.1642475 2.762346 2.042962 -8.383427 5.6509175 8.177083 10.696122 3.5033097 3.9558737 -9.43599 2.0944827 6.3150907 -10.678151 2.9683623 -5.7054935 -0.18546864 -6.2922254 -5.474232 -1.0408745 -6.803504 -0.3045691 -1.1313432 5.1597443 7.778686 2.9298217 0.14396414 -3.1297598 2.9316618 11.677754 15.385222 -6.6830506 2.6473527 2.4266453 -4.3787646 -1.4481214 -11.80883 -8.941883 -9.070006 4.6250625 8.736214 -4.649721 4.206653 0.5608267 7.7802134 0.35677207 9.6665 -0.19783795 10.297894 -6.9501433 1.3605621 -9.738877 0.89925957 0.6190223 6.418506 6.102922	Nocardicin A(1-) is an alpha-amino-acid anion that is the conjugate base of nocardicin A, arising from deprotonation of the carboxy groups and protonation of the amino group. It is a conjugate base of a nocardicin A. It is a conjugate acid of a nocardicin A(2-).
129626623	3.0010438 9.628763 1.545932 -6.6624727 -3.2123764 -7.857388 -6.3184447 3.395913 -8.240814 5.6725783 9.694782 -7.8048573 2.0514674 2.3274372 0.9702488 -3.4902873 2.3061936 3.508803 -13.030615 3.2443876 -5.7999587 -5.0738363 -1.2831092 -10.363372 -5.790747 7.015524 4.1093493 10.843689 -5.7303886 -7.4470577 -0.32016966 -6.8377986 -3.3134747 6.266237 11.668893 7.207799 -0.9481624 8.603816 -3.4869232 6.7547107 -0.49528298 -7.890198 -0.82761085 -0.94446623 -9.363757 2.6409104 -0.9000391 2.529941 -3.2670102 5.4905205 8.470138 4.7207265 6.935053 6.1605825 3.856356 -4.14235 1.2152321 1.4712774 -0.24196063 -4.971344 0.17171866 -10.676218 1.4561694 10.646869 2.5658607 0.24536946 3.4057126 -0.96536326 2.9699128 -6.882116 4.423435 1.5705824 -6.197872 1.69826 -3.4209464 3.3087423 -4.520193 6.4232683 3.0051367 2.5727677 -5.578351 -1.5539945 2.8340213 8.084025 2.2708378 -3.4717066 0.17074923 1.6639841 10.244895 -5.4355536 1.815264 1.5203811 5.407966 -2.0206795 -0.5074013 2.9649456 -0.6997123 0.9581162 -0.10983154 3.2771778 5.8232574 1.0023202 -6.2299223 -4.195101 -5.403085 3.4396229 -2.9702396 3.3359566 3.2105925 6.487713 -6.099419 -0.8747414 -10.948842 -3.8941092 0.60566854 0.3310625 -6.700016 5.886816 6.4771905 9.513792 12.117033 1.9638969 -1.2094231 1.5533075 6.3656654 -14.329676 8.723886 13.211465 -5.353481 6.674642 10.317832 -4.589282 -4.662613 1.5634508 8.023757 -5.375874 1.9642031 -0.12260949 13.368949 1.0364373 -3.009656 0.49983263 2.5591445 6.999669 9.272893 -14.549373 -2.6437192 7.6101704 -6.152295 0.07806135 -0.66667193 -2.0374665 -11.458648 3.081915 -1.5416845 0.8621801 2.0838602 9.358429 12.676993 -2.4537284 -10.057736 6.0705876 -0.6440315 -6.8453026 7.4979095 0.40197584 4.7050424 6.4303927 -2.9446888 6.305261 -0.54848313 10.367943 -1.0194232 0.7964493 -2.6413016 1.7653008 12.545678 5.8815923 -6.4325686 -9.891874 0.72450733 1.7343735 -8.062028 1.546481 7.2150464 2.7585812 -3.7289197 -1.4248905 5.9529815 8.276109 3.6252227 11.844398 -0.22816746 -3.0982409 2.0861604 5.161077 5.065397 4.1150594 4.275648 0.15468778 -0.69574773 1.9174422 2.9481916 0.8874303 4.7455735 -4.2221317 -0.052745108 -3.8800473 4.482563 -1.3535608 -0.5479272 0.92438185 5.37551 -7.1440454 2.1095278 -1.4216397 -1.692191 -5.3197026 6.385098 -4.149974 -2.7777019 6.222051 -3.3747942 4.867075 -15.479378 2.9744554 -7.0854845 0.7454029 -5.8132706 7.008749 2.8767831 1.773879 -1.4370942 -4.4571304 5.3449697 -3.564424 8.841156 -2.8941865 -7.495168 -5.6194487 -1.865905 -2.1206863 2.505261 -4.609781 5.155053 4.3165836 -3.681046 -1.0933225 -4.895042 8.924737 8.835267 2.2391946 -0.5040953 5.373434 2.6384969 -5.385877 9.310455 -2.3392901 -7.5904207 -3.3653781 5.759977 -4.8055854 -2.811583 -4.230274 3.1038938 4.092951 6.743289 -3.262313 8.545963 -4.0987053 -2.555711 -2.1385298 -1.0951575 2.0188773 2.6681502 11.857956 -0.22551595 0.1812943 6.0329194 -3.6338594 -6.4233704 4.958642 -2.287304 2.4294865 9.819538 5.391513 -1.0206573 -2.5807207 8.016709 6.1660714 6.6367836 2.2759223 7.117623 -4.8048735 1.2022476 -4.478739 0.6312787 1.529706 2.7672129 1.9651957	11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoate is a trihydroxyicosatrienoate that is the conjugate base of 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid.
11178395	0.69282025 6.0071115 -3.8269885 -3.6687167 -8.017132 -8.015054 -6.050282 -0.104911804 4.893889 8.414915 4.1788635 -6.0799894 -2.1567347 13.135262 2.5207403 -1.0586963 9.932687 -3.4184034 -15.979733 7.2679615 -5.1497793 -14.630673 -9.816728 -0.9888533 -6.7094297 1.3627992 0.2450425 12.651709 -0.0752323 -7.930141 2.1737885 -4.4766397 -0.9032414 7.5779285 11.83842 0.5698224 -1.9679618 8.794542 -6.455577 0.027360627 -6.1430416 4.667431 8.93934 -5.0312896 -1.0807064 -6.1885147 1.9117359 -1.4242316 -2.2061863 8.601716 8.656638 -6.728368 6.5314994 0.22019906 5.0522695 7.564607 -4.629134 4.759878 -2.3369937 0.22154528 5.7378087 -6.259652 -4.0627017 13.590358 -4.8741364 -1.6465075 5.126244 8.939929 0.6143584 -3.111156 -4.011798 3.2568693 -9.116007 -1.2635294 3.5426826 -4.0784903 -5.6509256 10.617802 5.6911135 9.534412 -4.606428 -0.39968333 2.2362862 8.464186 1.7584678 -8.526485 5.354438 -4.017679 13.801823 -7.037668 0.24279436 1.3483965 -1.9189963 1.050374 -5.3885565 5.996855 0.5037831 5.2409368 -4.924519 -1.6421853 3.4345894 -9.613427 -11.0598755 0.973555 10.047442 2.4454744 -2.559792 -6.942365 -5.719716 6.163223 -5.6439166 1.8102446 1.1796117 -3.2954957 11.126589 -5.3230324 1.559633 1.6976737 5.2651854 7.646203 1.543809 2.5897245 -5.957562 -1.1548564 6.626657 -13.785792 12.187404 4.631157 -5.307164 8.056023 6.0426674 2.1464422 -12.480841 4.3656907 15.114685 4.173368 4.9730844 3.2481346 11.721853 10.491916 -4.2082496 -0.8527659 -5.0950747 1.3988181 4.485301 -8.636705 -6.7785354 5.9188433 -7.8770933 -1.0595278 -1.3543112 -1.8015691 -12.988124 4.5330696 2.1330242 -0.7534985 8.982193 3.86015 4.8813844 -6.0002475 -7.598593 2.0996008 -5.1826744 -3.7062075 -3.615432 -3.3357604 15.031058 5.1648917 -10.07686 -2.8194973 0.69710004 7.7037945 4.3141193 0.2602623 -4.5438366 -3.4804432 3.6158383 9.444291 -2.8129296 0.7444071 -2.7152748 3.7995145 -10.801942 -1.1524931 3.6675754 -3.2319784 -7.8366885 4.4962897 2.3506565 2.683314 7.2468405 5.508691 1.1192604 -2.2169962 3.9642181 0.011908978 6.992752 -1.2043381 3.6337965 4.533521 1.7281834 -2.6204917 3.5614398 9.901495 4.019399 2.4866655 3.8774986 -2.52515 4.837503 6.4346104 3.4588172 -0.16485393 -2.1251965 -6.3624287 1.201573 3.0463808 -0.5802784 0.07450771 -0.5178594 -0.46340027 1.4785938 -5.978058 -2.8920784 3.058017 -5.214277 -6.8450065 -3.6385407 0.16084163 0.6607466 1.976515 3.5196028 3.017663 4.582412 -2.2506251 1.3694293 1.1057554 1.6946058 0.74612397 -5.383742 -7.591606 -4.7707095 -2.6486828 -5.855674 2.602862 -1.4781038 -4.26988 -0.5984793 1.5414373 -4.7771745 -8.471969 5.4047775 2.739973 -2.0066605 6.691185 0.26835865 3.8847315 4.1521854 -3.7287223 1.7971427 3.4050329 -7.4139857 -1.0082731 -6.0859885 -0.88484615 -5.930822 -2.4063702 3.2125604 -1.7770827 3.526385 -1.6941589 1.2950245 -5.3079033 -4.305321 6.6895633 7.341118 -3.705323 0.27388757 4.3829417 -1.1224034 -4.043277 -12.59278 -3.297918 -1.5502647 5.833527 3.3265624 -8.450519 -10.156734 0.8004117 9.348871 5.896717 1.5417528 -4.734634 15.658766 -2.8292177 -4.3244405 -13.830192 4.1359596 -2.992271 2.5467253 8.153064	Leucosesterterpenone is a sesterterpenoid isolated from Leucosceptrum canum. It has been shown to exhibit anti-angiogenic and inhibitory activity against prolyl endopeptidase ( EC 3.4.21.26 ). It has a role as a metabolite, an angiogenesis inhibitor and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a sesterterpenoid, a terpene ketone, a secondary alcohol, an organic heterotricyclic compound, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
23667548	-1.26805 4.391103 -0.52629393 -1.9937162 -3.4978433 -4.326562 -1.3378782 1.3261282 1.432937 0.9576368 2.7623072 -3.4321346 -0.978299 3.557253 0.51212746 -1.4810219 1.6287682 -0.0148970485 -7.9279327 2.2749372 -2.2995462 -4.265082 -2.9420662 -1.5993336 -1.8266157 -0.008046009 1.051818 3.137714 -0.44454005 -2.2981894 1.1536899 -3.464826 0.4576451 2.362331 3.7615836 2.254919 -0.1638968 1.2108647 -0.6732981 0.3496928 -1.7514563 -0.62879413 -0.18668622 -2.988245 -0.70460916 -1.4441037 1.1306643 0.8067001 -1.0340058 3.8353176 3.9248776 0.30465615 2.0464563 2.1224182 0.5017825 0.9779 -0.82620907 -0.14428653 -0.34836337 -0.6995726 0.058128938 -2.3265543 -0.35792494 1.5554034 -0.7865828 0.66900134 4.2144313 2.4734159 -0.8237585 1.537781 0.3752311 0.53370005 -1.3309803 -0.19087145 -0.7519816 -1.453384 -2.5468636 5.0605364 2.6280484 3.8696067 -1.8261844 -2.2976508 0.7182367 1.299026 1.6410091 -2.3952146 1.8992057 0.79793984 5.761165 -1.8244747 -0.08484958 -2.136285 -1.3195359 -1.0627927 -0.57936287 2.3633971 2.1661677 1.2162036 -1.3056947 0.046258226 2.1869648 -2.9178417 -4.8282795 -1.7682288 1.8798623 -0.24379277 -0.80664 2.2645612 0.3467714 -0.9070571 -2.3088315 -0.85102075 0.1132973 -1.4239357 4.3953285 -0.48541573 -2.6080446 -1.4252689 2.6136584 3.2530847 1.7834151 0.34432524 -4.86351 -1.042762 1.5134342 -3.499689 3.6199923 3.681848 -1.7707611 1.8318284 2.1652627 0.6914851 -3.7509 0.88949704 7.1325455 0.9613604 1.2198017 -0.35259926 4.497373 2.8367388 -2.011122 -0.84067476 -0.49422213 3.1973574 5.4924974 -3.462192 -1.8662233 3.1854928 -1.9903253 -0.88082856 2.7839112 -0.34048343 -8.121045 1.544364 -0.5668553 0.29679155 5.656724 2.0756984 0.4162524 -2.2635036 -1.6781049 0.8218343 -1.3030206 -1.7579246 2.640546 -1.5188013 7.75428 0.9693428 -2.0113702 -0.8282856 -0.29277632 2.2956846 3.1006057 -2.4608088 -1.8484482 0.22373591 3.9922588 3.661521 -0.5040195 0.41576388 -1.3232871 -1.5114589 -5.0970874 -0.8357443 -0.22224511 -1.161196 -0.22161886 2.0509412 3.0169232 0.81839585 1.161237 3.454926 0.54325604 1.3908434 -1.5960078 0.99210453 3.3127923 -0.63914466 0.29260302 0.34533498 0.11435068 -2.756805 1.5695226 4.298989 1.0702965 -0.059497997 -0.23563817 -2.6584256 1.8649954 1.3421066 1.4317573 1.5141075 0.044563115 -1.1831858 0.36185566 0.8824154 -0.38023126 1.430942 1.6393108 -0.03024131 0.61074775 -3.6009238 -0.28319722 3.2989452 -3.8846765 -2.3390832 0.7570586 -0.6554294 0.1122618 -0.31506315 1.9524497 2.0161848 2.2953482 0.461983 0.94066936 -2.186473 0.9318487 0.7945753 -1.2485558 -2.5603013 -0.6460011 -4.1176476 -3.1399262 -0.4416423 4.069175 -0.75298166 -0.022298224 -0.15924707 -1.3812809 -0.27150142 3.5512168 3.005541 0.026522411 2.5136702 0.35024577 -0.9097686 1.9665613 -3.741218 0.06916286 0.18088439 -0.121073775 -2.8553324 0.5735582 0.8863029 -1.3666571 -0.28404683 1.9710066 0.50572747 2.4706578 0.2392563 2.0984733 -0.2218682 -1.0689148 3.4768279 4.8951917 3.1300864 2.3279555 0.37316072 0.7703132 -0.6729138 -3.6533592 -1.4111689 -1.7576686 2.8228817 5.7556796 -3.1515377 -3.3448653 0.90534997 4.9079823 1.5293727 1.885062 -1.0694338 6.1457853 -2.6253407 0.83027875 -5.5792785 1.0602635 -1.5781802 2.1724575 2.5086539	Sodium ascorbate is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ascorbic acid by a sodium ion. It has a role as a water-soluble vitamin, a vitamin C, a food antioxidant, a flour treatment agent, a coenzyme, a plant metabolite, a human metabolite, a Daphnia magna metabolite and a reducing agent. It contains a L-ascorbate.
77093	-1.8315392 2.832503 -1.2982317 -3.5429122 0.783658 -7.468848 -3.7383826 2.7111151 -2.9468555 1.3475549 5.1303377 -5.2333455 1.8803614 5.699812 5.440474 -0.26410493 3.6269617 0.8417929 -7.826894 3.6081388 -2.8549504 -3.7594094 1.669576 -5.8860955 2.6666627 -1.2997789 0.05605942 5.693731 -2.1252413 -2.8253617 -1.9062806 -2.2699568 2.7444272 2.8179977 -1.2158759 3.788475 2.736391 1.779118 0.31783652 -0.030737352 -3.1635144 1.551584 0.75340533 -4.889178 -0.49094197 -1.3829025 6.3724046 -2.6260078 0.2322742 5.4689875 5.7531223 0.73006016 2.0665085 2.4584293 -2.3799458 0.649223 -5.7407823 -4.087881 -2.8130562 -0.17153266 -1.5106156 -1.5389963 -0.16554956 0.61995316 -0.95068824 0.1985339 -0.26865625 0.17617846 -1.7896674 3.9854345 2.6116555 1.4466844 -1.8840694 0.99098533 -2.6954846 -3.6284883 -5.1870646 5.7504463 5.5001655 6.1928697 2.4085262 -3.6698751 -0.09551308 -0.17343995 -0.85075593 -2.1246965 0.6700271 -2.6525264 6.714627 -0.9004546 -1.0203706 -5.3590927 -0.38998413 1.6848257 1.2568581 1.4135307 0.80398023 0.14302309 -6.8636355 -0.64438164 -0.3702836 -4.670367 -5.6723013 -2.326509 3.1350324 0.58454293 -1.0215707 -3.721011 1.6212343 -1.4229553 -1.9256583 -3.454759 -2.8761332 -0.5340115 5.1596212 -3.6530504 3.3422904 0.0037145987 0.27339533 5.3846993 1.79144 -0.90302247 -4.1891656 -2.1850717 6.7911353 -4.838519 3.0914428 4.7870584 -1.2653813 0.6985767 3.4529688 0.54887927 -7.485517 -0.36713994 6.3131223 4.420012 -3.022803 -4.552491 2.517927 4.8293033 -2.8959534 -0.8294935 -1.4618174 3.3848588 8.792372 -6.2514853 -0.9504459 -0.029764183 -4.9402475 1.920236 7.8984213 -3.7699661 -11.557321 2.3453317 -2.1123078 1.8264275 4.5487924 -0.31604624 -0.2915971 -6.849042 -1.8670052 -0.64984727 -1.1651485 -2.438764 5.4434876 -2.8510814 9.479899 3.187215 -2.5878925 -4.5605564 -0.9347952 -0.13900378 5.9470563 -0.6769132 2.601845 -2.0273383 3.6235247 0.48140576 -4.511827 1.2997333 6.199765 -1.521004 -6.9764504 -1.8832614 3.3068264 -1.04334 -6.3515916 2.7367492 -2.0375788 2.1800666 5.5878797 -1.1680945 0.25098702 -0.7638743 -6.9168577 -1.0983795 4.516176 -1.1733923 -1.3398299 -1.5737228 0.3940402 -8.093419 1.9766381 2.5382218 -1.4098419 -1.056637 0.90496427 -1.7865963 4.891409 2.8882644 -0.47334945 6.043244 0.7063528 -0.16285735 4.1777697 0.09631591 -2.5433264 2.7874994 0.15926081 -3.1515493 2.2124236 -5.0826726 -5.2222314 -1.6807038 -6.417256 -0.036221758 4.8428974 -1.4720389 0.5280754 -3.5957568 3.5316408 7.6684694 1.5892888 -1.6040163 -2.91039 0.34693307 -3.087403 0.63855743 0.5756037 -2.4040499 0.4843105 -2.9621115 -3.512754 0.29770753 0.24239604 -2.433002 1.9845895 0.11599349 -2.613555 2.6279469 1.8777304 6.661476 2.0277119 0.13683076 -3.8592076 -0.45948082 2.1172218 -3.9288828 1.0412723 -4.7127256 -0.6407006 -3.9930162 -4.804863 2.1309335 -6.059553 -0.63977367 -0.78440255 1.4679757 0.7734455 3.731657 2.421175 -2.1878843 1.0955914 8.879821 6.329664 -3.3993506 2.6694152 4.862138 0.6574289 -0.4308496 -6.4276905 -5.044732 -3.7573926 4.3905153 3.8796997 -3.6436033 4.365302 -0.1709787 4.3673143 -0.039049424 1.6445118 1.040659 4.120277 -1.5839993 1.2926502 -3.6037285 2.8663416 -1.9252573 2.2993937 3.2366219	2,4,6-trihydroxybenzophenone is a benzenetriol that is benzophenone in which one of the phenyl groups is substituted at by hydroxy groups at positions 2, 4, and 6. It is a benzenetriol and a hydroxybenzophenone. It is a conjugate acid of a 2,4,6-trihydroxybenzophenone(1-).
135563705	-1.2925631 4.3446927 -4.358761 -2.7615285 -1.3830318 -5.8570924 -4.114032 2.5125465 2.2771475 1.5396692 6.940396 -8.0634365 0.5359113 12.071064 6.625642 -0.5050847 7.2274604 -0.43236983 -12.8791065 3.2656388 -2.0068598 -8.230396 0.38958624 -2.9986055 1.8754796 -0.891773 0.42922708 8.765094 -2.091404 -3.113734 -1.6915529 -1.0155934 4.067268 4.3533673 1.6323856 5.035071 -0.56811005 1.5307032 1.4182725 -0.7512854 0.44425756 -0.5938142 -0.6992127 -8.302215 2.4759235 0.07565953 6.975059 -3.9338996 1.7920293 6.044991 5.0208406 -0.9444647 2.540404 5.278931 -1.5944157 2.6531672 -6.0128136 -5.084168 -3.0644746 -2.4544609 -1.7041152 -2.4070191 -2.3772795 -1.2283779 -1.9013672 -0.62362397 2.161847 6.384912 -2.956754 5.0734186 4.5597596 -2.3039925 -1.3546512 -1.0186319 -2.6119769 -5.270504 -5.303581 8.644767 9.618404 8.043767 0.21177426 -4.8067374 -0.61612535 0.47477043 0.08798292 -1.0345544 -0.6909803 -2.8817227 7.9196377 -3.7340097 -1.5653263 -2.9968314 -0.6030567 -0.7181461 0.7910389 4.4838724 2.3468642 1.5374722 -4.9054756 0.3335842 0.31634194 -9.558159 -9.523635 -1.6989223 5.9720507 -0.37886846 -0.53433955 -2.6909652 1.5107243 -3.5295098 -5.044718 -0.7034018 -0.9561698 -1.1125895 6.81763 -2.622747 -0.06902292 -4.0082307 3.0537412 6.7848897 4.923938 0.32708827 -5.7434916 -3.441026 6.160609 -4.6743917 4.7110243 3.278908 -4.948488 2.5673466 2.6403685 2.18611 -7.4963655 -1.2476813 9.894604 6.021165 -0.111477464 -2.89168 5.2492914 9.447122 -3.3168027 -3.1583986 -4.4875703 4.789001 7.14478 -4.8709917 -2.5813043 0.21052448 -5.469806 -0.2836844 6.692681 -2.5858574 -16.512964 2.3228498 -3.4727907 1.9122126 7.1365047 2.349491 -3.6794674 -5.4698896 -1.952966 2.793633 -1.3534349 -2.8107898 7.250287 -5.377232 9.47322 3.7712436 -2.7593184 -5.542521 -2.1620517 1.6453538 5.845971 -3.6793106 0.23585364 -0.99684674 3.3180435 1.47875 -1.3006704 4.5134606 3.2872655 -2.234688 -8.916976 -4.550975 1.6796751 -4.3771925 -6.41638 5.370293 0.20127216 2.5093424 2.878835 1.8208041 0.8962856 0.86382604 -7.6628513 -0.61874735 3.3093815 -4.4060235 -1.5169321 -1.9612366 1.2875276 -8.256223 1.6914564 2.9979808 -1.166157 0.187819 0.18963109 -3.4090426 5.1768374 1.7719032 -1.9968282 8.036732 -0.80372196 -0.27444625 2.8102555 -1.6371455 -0.70058 4.6784315 -0.6636381 -2.8169074 1.3685842 -6.7289677 -2.5978546 0.5429877 -4.5501842 -3.266583 7.521498 -3.8246589 2.430684 -7.210641 5.1271987 7.3635015 2.340176 -1.8381312 -2.9651213 -0.36235222 -2.456216 -1.1384783 2.0233424 -4.271604 -0.74400854 -5.7100997 -5.513935 0.16915864 2.3184855 -2.7812636 3.0673246 0.9540719 -0.28502265 0.8622062 1.3278767 4.561497 1.9226538 0.99998796 -2.5343482 -2.6628885 2.4115183 -4.812367 2.883084 -4.6362042 0.9403502 -6.463844 -4.300214 4.232051 -5.8180823 1.7741196 1.8656029 0.8180258 0.3073742 4.152076 5.146835 -0.65547436 -0.45707938 11.086245 6.9543576 -1.2409093 5.936242 4.7905326 3.214874 -2.8690212 -9.583608 -5.944671 -5.3602686 4.714776 6.5820894 -7.1170464 1.4919028 1.2645977 6.534419 2.0147326 -0.5019777 1.7668096 6.562483 -1.1916308 1.1651084 -4.5315566 4.507934 -0.8626504 2.5971706 3.493591	2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one(1-) is an organic anion resulting from the deprotonation of the 3-hydroxy group of 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one; major microspecies at pH 7.3. It is a conjugate base of a 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one.
70698367	-5.2745237 10.932016 3.8804162 -2.7428448 -3.29114 -30.28015 2.306596 -0.27557635 13.963449 7.215083 4.5115542 -8.251007 -11.664866 5.7878065 6.5701075 -2.5813262 6.9893007 -11.433433 -33.266407 17.524263 -10.89883 -25.096823 -16.242031 -9.090806 -9.47328 2.9818418 6.378262 11.325874 -0.7551414 -10.820544 3.535619 -6.874928 1.7901947 15.433255 20.360699 4.7555757 -8.519237 16.171654 0.75426906 0.3561104 -14.584501 8.767273 2.1825905 1.121555 -7.572618 -0.35715008 0.11527924 9.542687 -6.6030602 28.41695 12.726442 -2.3616052 15.128204 7.0284734 17.732502 3.4077923 -4.6450605 18.005577 -5.0717487 -5.591439 10.693754 -11.375687 3.9375672 12.355188 -12.784769 0.09348217 11.0819645 4.5242124 0.95618236 -7.899714 2.7524395 5.502414 -16.853844 3.470947 -1.3108082 -8.394362 -23.504795 16.073269 3.5172207 7.4262276 -14.143563 -12.5305395 -7.528 6.595817 9.12036 -7.5544863 9.129479 5.766922 14.945981 -1.8851666 -1.1726866 -1.3180789 -2.068159 9.096333 -2.99861 0.63992083 14.95351 0.2751227 -3.9940965 -4.8911743 12.226597 -1.6499943 -21.214735 -3.1746888 11.203572 2.626438 -7.2165685 1.8373847 1.8153726 10.21319 -14.000195 4.9681044 2.162977 -2.8037226 20.479456 -12.006979 -5.784115 10.592209 13.22451 13.833696 10.770784 5.272074 -16.729311 -7.745961 13.327501 -23.358706 23.29036 14.5315895 -15.692933 12.546192 1.4053341 9.020414 -22.227598 24.2091 29.283094 2.196968 6.2264113 -4.6467204 28.047049 18.169472 -10.730059 -1.9128413 3.2365494 7.808678 31.328829 -16.003168 -11.497234 23.330248 -14.19572 1.0451471 8.196885 5.611587 -14.355899 4.998666 4.5310287 7.0671945 26.375656 14.364906 27.464424 -6.4111223 -25.301678 -1.2703192 -15.355826 -0.1780301 5.6332383 -5.356954 37.512505 9.668628 -18.82624 0.5178971 12.176316 16.095167 14.23132 -3.4569793 -6.2650876 1.9353467 26.914913 24.162556 -6.590022 -4.7917933 -13.039018 3.0802853 -16.30832 4.7496057 3.994488 0.06711207 1.7095282 -7.321984 8.037898 0.57659066 13.136631 10.134096 7.3492384 6.7642493 2.8034503 8.708909 9.242616 3.4693995 3.8307946 1.5155222 -2.355857 -2.6000588 10.002797 18.760689 8.61256 -0.3066737 1.2159595 -1.0638816 1.5062141 11.351521 4.664947 -3.3297832 -9.536539 -2.8235853 -2.5992286 11.740785 -5.1816354 -3.1734529 8.135079 -5.9907417 -2.5939264 2.35251 -6.0176716 15.96008 -10.614931 -12.301947 -12.570075 10.60815 2.5168967 10.856349 1.183347 6.785538 1.20328 1.0425599 0.05051882 0.15977024 13.318815 0.34592915 -22.946623 -12.513187 -1.5429744 -0.23117307 -1.4595735 -3.4814734 10.9348755 0.742463 2.5073626 -9.553588 -6.952575 -2.278878 7.962078 6.364302 -6.876406 9.1772785 4.676825 8.6371 2.5017567 -18.10671 -6.8436995 4.602618 -7.3422904 -10.598203 4.0020313 -1.1179137 2.428193 -6.2226706 9.992459 8.535686 15.11717 -4.933726 2.7831144 0.7335223 -0.7958347 4.963632 22.690418 18.561203 -4.2601175 -9.810659 9.646435 7.495281 -3.6188223 -0.76004595 4.0280657 3.794872 16.386967 -13.645216 -6.4729266 -2.825733 18.359108 3.937341 13.993134 -14.869575 28.0958 -6.2089767 2.3343587 -25.565472 -5.737642 -5.7274814 14.994815 8.59045	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-GlcpNAc6S is a linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-D-glucosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.
42607457	6.851799 13.256682 4.273873 -12.062118 5.671936 -11.347502 -7.223124 11.32851 -9.493157 8.217351 13.930611 -14.302429 3.8900657 -3.5097246 -2.675837 -6.898718 0.12945284 12.918919 -21.135124 0.8395682 -9.785024 -5.938424 -0.7447621 -24.106844 -7.646719 13.504422 -0.5510445 19.6075 -11.892428 -11.372023 1.7703024 -8.282757 -3.313832 11.134077 17.724693 10.966351 -8.379728 26.60772 -4.0265956 10.201608 -3.8370912 -16.799686 -3.790564 -7.278767 -21.131737 0.86383855 -3.5604334 6.3987126 -1.8285272 10.914668 15.488318 7.144797 12.247351 10.608656 9.649166 -16.078907 2.1884103 -3.004825 -0.9513589 -9.347629 -3.5102057 -20.203997 3.8264434 26.309372 10.769791 1.9009668 0.24224617 -3.985147 10.051577 -4.688614 1.265278 -1.5264902 -11.83696 12.18183 -4.3261127 3.6344006 -5.7587833 15.02919 4.8237586 4.475863 -12.737468 -2.361067 1.2904654 14.21004 2.6390574 -0.56686705 8.210101 6.915944 26.254318 -13.958791 4.2260313 10.932127 13.001054 -3.8233755 -2.5442135 -2.4971747 5.632752 -2.59245 13.268486 14.312115 12.44693 10.619755 -10.3857765 -2.0961783 -17.680712 8.935313 5.2845564 0.5677167 8.401462 20.06625 -11.040446 8.287785 -18.709955 -3.3694162 3.4282494 0.45969665 -7.503472 6.6329336 13.363813 17.5504 24.985163 6.402948 -13.625838 -0.34819594 10.382173 -33.266285 18.169561 24.06054 1.0899166 16.8686 23.007805 -14.381865 -8.967081 10.825643 17.112022 -5.6518254 9.155312 5.97561 27.084665 3.2621367 -11.934351 1.9252404 0.9577262 9.57378 23.10602 -30.83114 -9.488746 25.41331 -19.692656 2.5579534 7.1775465 1.0293282 -15.552598 5.0628905 -10.410466 8.944246 12.280555 23.367998 30.94823 -3.5613403 -20.8482 4.944435 -13.926283 -13.967424 16.308304 0.8906683 13.5174055 18.4734 -10.665499 14.309462 10.461426 18.01638 -1.8522595 0.9197839 -4.9776835 -2.3391385 29.509598 8.699991 -21.249298 -22.744026 1.3640475 3.4585335 -9.210936 0.4922496 15.655045 10.102536 -2.6895432 -0.14195636 10.662434 15.1719675 5.299783 27.287638 -3.474497 -3.0314415 -1.0075144 4.9198475 3.909259 12.213527 8.472686 3.7080007 -14.5213995 -2.0877607 8.485248 7.0980067 6.385643 -12.286696 0.5537607 -1.4508357 0.94215477 2.6376455 -9.582056 -1.3012481 9.594021 -18.13007 -0.25908867 -1.7665933 -10.499823 -3.517181 19.776314 -6.4860797 -7.978587 11.601843 -10.272625 10.207484 -36.20646 3.076439 -12.716954 -0.59992266 -11.077591 12.900968 2.8421261 6.50131 -9.795399 -9.886749 2.454881 1.5025878 25.134823 -1.1776912 -10.374664 -1.1926739 -1.6915169 -4.532097 7.0954356 -5.983657 7.8250594 6.531 3.2217188 -5.263461 -6.2742214 17.241013 11.948423 -1.9457273 -1.0553606 2.5587518 4.5002723 -5.1988287 12.044742 -18.14645 -13.688207 -7.565283 4.869035 -10.839398 -1.408722 -9.391833 14.655073 -1.3163936 3.7561257 -11.206918 14.680382 -7.248421 -10.727894 -5.334552 4.355736 1.0021669 4.028317 26.104822 -7.70805 -11.8320465 14.636965 -7.2170587 -7.550428 -2.8707104 -9.052854 -4.896514 18.013004 7.490053 4.266021 -5.935607 12.260397 10.02828 15.027226 3.898554 12.126896 -2.1992366 10.067517 -12.349198 7.4476447 1.2261871 6.24901 10.665687	1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
45266599	7.5906363 20.63743 5.92214 -9.167859 6.8402042 -27.340649 -6.7680817 16.256065 4.452166 13.751338 22.072248 -15.620939 0.7353375 11.581727 9.566989 -10.31032 7.249625 -0.86220574 -33.990345 14.553135 -22.25033 -19.735466 -17.461916 -18.231937 -16.022346 5.915957 5.832904 20.503487 -9.346698 -15.622859 -1.76247 -2.462888 3.955024 16.050014 19.37067 8.992251 6.380696 17.405344 1.039582 3.6099217 -13.868212 0.8530849 -3.6135693 -10.680469 -14.3432865 0.97365946 11.99532 -2.7118814 -3.710559 8.423942 24.471453 -1.1408181 12.628213 10.402268 16.238905 -4.139253 -1.080981 -2.5093162 -9.357099 -11.678326 4.4038186 -9.890141 7.913799 11.490353 -3.7769537 -0.57897806 7.9599676 2.0616772 4.557397 1.9625835 2.9504275 6.9976044 -19.643438 6.798654 -3.9214907 -0.37561977 -22.252907 10.5950775 9.756685 9.590307 -6.5520315 -12.481105 -1.9246783 5.975451 2.354473 -3.3960004 9.939916 6.6076665 17.849314 -9.327265 -4.6335826 -4.4978433 5.827065 3.4747384 -7.507226 0.20639005 15.691914 -2.229347 0.64860964 3.295186 10.215611 5.1526003 -12.713583 -1.9068176 0.016956002 -2.7544653 0.5195291 -5.0063663 8.747966 18.678074 -19.257616 -6.7307987 -12.536931 -3.7457588 18.772745 -1.5883012 -2.3225174 -0.0039597005 13.909091 14.877041 19.986916 -4.382701 -25.13283 -1.8526229 15.27674 -24.871632 28.85892 17.201237 -4.0208316 20.071379 11.579179 0.28989828 -20.49147 16.292933 26.511652 4.955786 6.521885 -4.2078676 26.171236 18.277245 -0.28742406 -5.833324 3.961812 17.244257 29.20894 -24.617846 -5.1560416 25.355871 -22.94509 2.3932645 17.701393 -0.10271916 -26.692366 2.3756852 -5.8620467 5.3622265 17.722279 18.980047 20.205544 -13.725566 -12.937811 3.0449307 -18.668005 -11.448176 13.022954 -12.897013 29.93515 13.129495 -18.649097 -4.086388 5.8273954 12.824187 13.195507 -7.515045 2.1270778 -7.338627 23.510532 8.352991 0.33802754 -2.8123903 4.235218 -2.6533082 -11.421387 -5.22936 11.568426 -1.2573874 -5.9324822 -2.547018 1.2611129 -0.7985162 16.990557 11.133003 3.6614707 -2.6020136 -9.750954 5.342374 6.327167 -5.8326044 -3.348082 -2.358149 -7.295324 -14.202499 11.884264 18.049122 1.4969949 3.6880536 2.888382 -4.7121587 16.395552 13.073708 1.5991336 6.0393043 0.817835 3.6656408 1.2827266 10.3196125 -4.17531 7.968204 11.537919 -1.4986534 -0.6122649 -11.03147 -12.125939 6.153672 -16.764925 -10.412605 -0.86003137 -1.018281 2.2963905 -4.3947053 0.21989101 17.53627 -3.7740746 -7.3927436 -0.82158464 0.66729134 14.97675 -5.140814 -2.0574858 -6.242072 7.842779 -2.0465589 -2.944617 -7.4460025 13.21356 -1.0945159 2.6075268 -5.595247 -3.9083428 0.24543066 13.584769 11.0427885 6.86342 0.28179297 -4.6322665 7.638472 5.8626328 -20.921597 -3.7524066 -6.3313704 -0.82891965 -10.349081 -5.804386 -2.1854165 2.5989518 -3.2911272 6.8618245 5.294032 9.731882 -4.194601 1.5049946 5.1202483 14.200264 3.7550366 23.777273 2.931976 2.315678 -8.994377 1.2439276 3.9706666 -1.0532334 -8.884634 -10.814581 3.5659864 14.756124 -10.905664 1.4678875 -7.6097417 9.453569 -3.5414276 15.582099 1.1704568 15.427499 -6.1556973 4.5286245 -17.126278 -2.270619 8.17352 7.155595 8.463813	Caffeoyl-CoA(4-) is tetraanion of caffeoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a caffeoyl-CoA.
25243940	8.6037855 7.1387496 2.697073 -4.3454447 -8.095773 -5.6086917 -4.072817 -2.5578012 1.5143436 6.863064 8.20179 -4.594261 -1.3508644 7.298442 -1.0614029 -0.457646 13.184647 -0.37591958 -6.276496 4.8282676 -3.9373941 -9.395522 -10.217615 -0.56199396 -7.8680816 1.2701993 0.1893292 11.285552 -1.0048573 -3.5498674 0.8074763 -1.7711352 -1.3085841 5.913662 10.660116 -2.7408478 -1.2536459 6.0320444 -2.6486118 2.706792 -7.569349 1.8341283 13.435589 -2.8525298 -1.3215457 -0.76333773 -0.38681075 -0.9378979 -6.326745 0.10194465 9.35342 -4.9485397 1.2629421 2.962664 2.0721204 11.147383 -1.1461023 8.340094 -2.0072317 -0.006519869 8.2030115 -6.615268 -5.0709605 13.752262 -2.1838586 -2.1363099 3.0518308 3.0678287 3.434496 -3.386215 -2.902842 2.426794 -7.7031636 -4.1111746 2.9230714 -3.677027 -0.46141106 10.17559 3.0873253 5.5619655 -4.417714 -5.159761 -1.9666986 8.466243 2.6689239 -6.404531 2.0014741 -0.9188386 10.269821 -2.3638875 4.403643 0.26792103 -7.1147084 3.550022 -6.107824 5.453859 0.6747107 1.5655378 -7.05432 -0.880401 6.002136 -9.0035305 -8.125204 0.5035032 3.7488577 4.661355 -4.622984 -8.527685 -3.3253834 9.327105 -4.747445 4.9660754 4.7697015 0.08920512 10.976988 -4.734909 -1.0690908 -5.0771422 6.93609 5.9615045 1.831403 1.8811179 -6.4677143 -3.1731334 7.836697 -9.45475 7.840399 3.441467 -0.05449918 6.758413 -1.2425108 0.5834588 -11.80896 2.4436607 11.732194 4.9826875 5.799965 2.4003115 12.224212 5.0024047 -2.847173 -1.1730182 2.874714 4.94937 2.104524 -7.326648 -7.3825145 6.921503 -0.9981487 -0.65437233 -6.0658836 1.7067137 -5.957251 1.4303195 5.309511 0.98406184 5.2818413 5.0870013 5.2964954 -2.5290132 -5.854965 1.5222925 -4.9362745 -3.6303296 -10.042481 -2.6964555 12.587199 2.0889502 -5.9925723 -2.6376402 -0.742599 5.041647 1.5386741 -1.8010685 -2.3911967 -2.2016397 0.61289114 5.759438 -0.60462785 2.6085486 -3.6983552 3.1840818 -8.133831 1.2984946 4.288832 -1.997028 -5.752697 2.4065266 2.9261255 1.5583442 9.665668 6.584117 4.174519 -5.178697 -0.3823391 2.1408446 10.197561 -1.277856 2.4414794 2.9758086 0.30426145 2.1978207 5.011537 10.825235 3.879718 0.8496151 7.512902 0.16068566 4.1792927 7.475543 0.9459045 -2.5190756 -5.3803606 -8.0362 5.5726843 0.13535315 -1.9233288 -6.0674706 3.6616838 6.26897 5.3458266 -3.7744231 -4.315127 0.73205054 -3.059847 -9.10758 -2.462454 0.9634964 -0.13959876 5.9290786 -1.253299 0.5146363 2.5489016 -2.3467684 2.3274465 4.093412 3.061821 -0.68446404 -3.414549 -8.414202 -0.99953336 -2.0390308 -8.134023 1.0583992 -4.5003276 -5.2864327 -1.4710245 6.311121 -3.6465824 -4.473048 4.297789 2.2322438 -3.3191485 2.6670775 1.99437 7.9618363 5.0858774 -5.6496515 3.0950692 -1.5115091 -7.932196 -0.995573 -2.9303539 -0.8495331 -4.7213426 -5.788656 2.1621888 -1.077725 5.6376076 -4.6078405 -0.35533285 1.9315068 -1.130841 12.19746 5.247425 0.072003216 -0.8736649 2.568161 -6.036241 -4.4370384 -10.92535 -4.549855 -5.2558756 -1.1559061 -0.1430264 -6.189626 -9.851847 -1.1875824 7.510314 3.001329 8.189327 -2.790034 13.62914 4.957014 -3.7378335 -12.43542 1.2040727 -4.899398 5.7354226 7.654826	Gibberellin A44 (2-) (diacid form) is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A44 (diacid form). It is a gibberellin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a gibberellin A44 diacid.
18364326	1.1071459 2.2342415 0.75942886 -3.9507978 -0.4959757 -3.5548017 -1.0905572 4.3613706 -3.3718343 3.218696 3.3358977 -4.1931543 0.87457365 -1.6705184 -1.5694331 -3.6357408 0.112017095 3.323519 -5.3009458 -0.3044378 -3.632186 -2.7636821 -1.4020711 -7.414628 -1.7435305 4.9004254 1.3180388 5.742519 -2.9697554 -3.8563628 -1.073965 -4.146931 0.21531868 4.1196666 4.7369037 4.0463305 -2.0819094 8.238765 -1.2239426 5.696589 -1.516859 -5.8300986 0.2978131 -0.74549216 -6.1072135 1.5281157 -0.8318591 1.1338166 -1.662394 2.9978297 4.8174605 1.728529 4.47527 3.6699991 2.8805134 -3.393532 0.3223511 -1.7598662 0.053086042 -1.2472175 -0.48646632 -5.1364965 -0.066089496 6.169015 2.3288474 0.7621775 0.2141163 -0.3331424 3.2484612 -2.8738585 1.1789889 0.20208901 -2.8991895 2.5805988 -2.267764 -0.18711644 -0.983093 2.2697718 0.6505236 1.3625318 -4.1800637 -2.9598377 0.160139 3.2975287 0.99362177 -0.30646417 0.81997454 2.4632668 4.5469036 -2.8120277 0.70806634 5.0893474 3.2623127 -0.1624519 -0.73209727 -0.9752902 0.9490246 -0.7316189 2.3840184 2.9608557 3.1773827 2.0505512 -3.294094 -1.3807501 -5.78197 2.6512158 0.6681277 -0.09377892 3.0743554 4.309546 -3.3398101 2.7850227 -5.641756 -0.6879427 0.4940154 -0.43125504 0.35243976 1.6723776 3.005623 5.8267727 7.1501217 1.6463712 -3.3035324 -1.0661421 1.5890036 -8.535805 4.2032776 5.944002 0.2989576 2.7693348 6.7490287 -4.3470964 -2.4530537 1.7100608 3.333538 -1.3716469 3.195469 0.683271 8.790783 0.061483704 -3.314913 0.7211721 0.53835046 4.3607903 6.0942874 -8.332424 -2.5593476 6.2183385 -4.6381893 0.39830786 1.8495377 -0.20869772 -5.1361527 0.36271098 -2.276037 1.8705057 4.161695 4.8763447 8.257006 -0.36305317 -7.20498 3.013617 -2.5849237 -4.6396923 4.30769 -0.9675775 2.4009256 5.71331 -3.2843478 3.9139743 1.8786951 4.491584 -0.58717525 0.5330025 -1.1014721 -0.9964701 7.2890234 2.507634 -5.8088455 -7.51294 2.1385374 0.42718798 -2.9616613 1.140677 3.9372907 1.8518306 -2.2680092 0.78826284 2.7805266 5.0119753 2.7281735 7.934294 -1.238296 -0.2945124 -2.1576858 1.6398232 1.343918 4.299445 2.9519265 0.382593 -5.673576 -0.8190223 2.697121 2.8547237 0.6439885 -4.1686735 1.0417128 1.1703627 1.0741718 0.7534253 -2.6195855 0.26394847 3.0325744 -5.9884405 1.4145668 -2.9205189 -4.2191014 -2.0514822 4.817322 -1.791781 -1.8901563 3.9874773 -3.7711325 3.3550224 -9.895589 1.3637474 -1.9876877 0.27908778 -4.7388086 3.738565 -0.73818576 0.7520485 -3.68785 -2.2919495 0.9718302 0.2663064 6.6331863 -1.346213 -1.9199834 0.4434928 -0.39929485 -1.673813 1.0712103 -1.9404122 1.8696152 1.3354416 0.9468091 0.035322934 -2.7002597 4.5896044 4.5333385 -0.5069704 -0.8109983 2.1851928 0.6497328 -1.8942219 4.6398153 -4.7373676 -3.3292565 -2.7596395 1.3932655 -4.2007422 -0.094571255 -2.8346443 1.803445 0.7558185 0.97210383 -3.662449 4.9302335 -1.8453197 -4.114452 -1.4387727 2.3411279 2.7342224 0.21163583 5.9213166 -0.86993974 -2.1227543 2.678644 -3.0714097 -4.570336 -0.33261973 -2.496843 -2.4992547 5.2887254 1.6242399 0.9893136 -0.6992726 4.271438 3.6547072 5.856057 1.41637 3.0815675 -0.017294936 1.0804296 -3.115589 2.9432926 -0.068737485 3.827307 2.779097	12-oxododecanoate is a omega-oxo fatty acid anion that is the conjugate base of 12-oxododecanoic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, an aldehydic acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 12-oxododecanoic acid.
21596453	-1.2510319 3.4438844 -2.042892 -1.3999692 -0.2249044 -7.4590926 -8.094137 1.626246 1.3466324 1.8022877 6.8203974 -7.577348 -2.3284724 13.399043 6.3003345 -1.2274934 7.442622 0.2535097 -12.320804 6.0367613 -3.9614644 -5.5556426 -2.4770641 -4.9439034 -1.0041288 -0.49647427 -1.3784379 10.479558 -1.1674647 -2.105378 2.4934735 -1.3952891 5.340135 4.1160855 4.403874 1.2975931 0.84440875 3.160243 -0.40835544 -3.677812 -2.8135815 2.171559 0.8655003 -5.1871486 3.3090131 -5.3348737 7.877069 -5.2880635 1.5271534 6.9892135 7.0163894 -2.4326644 4.188215 3.657412 -0.7899983 2.7015579 -5.591124 -3.2855308 -4.148515 -1.1727744 -0.77924603 -3.4843376 -3.8521957 4.5420065 -0.24577934 -1.8771788 1.8697829 4.0287104 1.2675507 2.0259278 0.7159244 -2.6173882 -0.28764343 1.370641 -0.62703395 -4.7294884 -7.3753614 13.661257 7.958962 6.696668 -1.5065314 -4.8294654 1.022502 1.055355 1.2908567 -3.1108925 -0.8700285 -4.5375166 11.359365 -5.1119595 -0.67177945 -5.1704636 -0.78020316 -0.21843998 0.12003871 0.6891558 1.084247 0.16186805 -3.006411 -0.7127757 -0.20203796 -8.3396435 -7.9239526 -1.4293286 6.8543773 4.0398755 0.4041806 -5.692062 1.921663 0.102710836 -4.8665504 0.28827912 -1.5358157 -0.063461885 10.170465 -6.149571 -0.55694616 -1.0977646 5.4539313 7.782868 4.825203 1.5826623 -5.490515 -2.922475 8.40246 -9.952436 8.12232 4.8221393 -6.762474 3.500388 2.4378924 2.1986158 -9.112631 4.4575067 12.053394 5.6246896 0.27964616 -3.0270665 2.4320567 9.910638 -2.4011273 -2.6746602 -0.7993449 6.350037 9.409923 -4.1166396 -1.0654801 3.1999657 -6.9160514 -0.63404155 6.583773 -2.5348663 -11.884933 3.1901994 -3.501275 1.6032313 6.7679057 1.1548439 1.8466585 -8.254806 -6.0081544 0.46998563 -2.3740747 -4.808139 7.632035 -3.475906 12.488677 6.0984254 -3.9482977 -4.735282 0.22967787 3.6320777 6.4362926 -2.6113658 0.087336004 -0.8976102 3.302827 2.3469627 -3.9682758 3.5521913 2.720765 -0.37474 -8.788459 -3.2913089 3.4383593 -1.6693047 -3.7301567 2.2078698 2.087352 1.2402104 4.0064464 -1.4273174 0.4654772 1.5542471 -5.812348 -0.5677676 3.116064 -2.6387296 -0.5862695 0.24462894 1.8946937 -6.624573 1.5224947 5.763034 1.0974071 -0.062141158 -0.7867452 -2.4139218 3.215305 2.9643617 -2.633306 3.2579162 -0.63983124 -2.3592308 2.6206875 3.2054975 0.75036275 2.9549503 -3.603999 -3.654915 3.3006706 -9.04096 -5.455484 -1.9793487 -4.391488 -3.548361 5.7167554 -3.6294582 2.510424 -3.7030406 4.298496 6.844049 4.255577 -0.1675335 -2.994197 -0.504416 -1.3679688 2.3828764 -2.1971536 -3.40609 0.056770094 -8.821551 -7.4661636 0.348189 2.1914895 -1.4299117 4.5573373 -0.10136153 -4.634686 -0.9735241 2.4190533 5.984982 4.600838 1.2069337 -3.606546 0.873446 4.482348 -8.055586 0.41214734 -6.631008 -2.249243 -4.6414223 -4.3578196 3.9720078 -7.6328983 -1.0266584 -2.528949 0.02622303 2.0779514 6.620472 4.181696 -5.2917438 0.018693037 9.327957 11.901582 -1.510813 4.8260803 3.6482487 0.48099896 -1.5707724 -11.461443 -6.3167753 -5.8848014 8.082353 5.032826 -6.464892 -0.24764359 -1.6035936 9.097938 2.0480638 0.30631056 0.06273742 10.474281 -2.1920748 3.0010395 -6.35978 2.45415 -3.3777404 1.5915161 6.1035256	Dihydrosterigmatocystin is a sterigmatocystin whose skeleton comprises a xanthone ring system ortho-fused to a dihydrofuranofuran moiety. It has a role as a metabolite and a carcinogenic agent. It is a member of sterigmatocystins and a cyclic acetal.
382555	1.5670873 1.9827292 -2.6307342 0.050496712 -2.9670463 -0.5626102 -0.82138133 -0.0040308386 2.8713698 2.6082737 3.5119162 -2.2912803 -1.4114305 5.7626886 0.38252938 -1.4391912 7.1582694 -0.3840981 -5.1116357 1.5703025 -0.5008381 -6.004907 -2.7078388 1.360284 -1.7561364 -0.41248447 -0.3615687 5.7386465 -1.2882483 -3.7889721 -0.06885058 -0.4943375 -0.24679509 3.4260798 3.7524505 0.55916995 -1.2148492 1.6162271 -3.7697895 -1.0834596 -0.6338095 2.5797298 5.353529 -3.2568192 -1.8477021 -1.0506151 0.7067313 -0.38906902 -0.28435022 1.0761697 2.898414 -2.8225558 2.352685 1.5675954 -0.5768365 4.6230073 -0.59856135 1.352739 -0.9276534 -0.33113962 3.1688902 -0.23080435 -2.3014343 4.652693 -2.3728588 -2.35132 2.1447287 4.595313 -0.72501814 -0.92511725 -2.0560374 0.50359106 -3.429645 -1.1637623 2.8609295 -1.9956578 -0.6080673 4.256552 3.3512945 4.003206 -0.4966516 -0.8147185 -0.74674064 4.264206 -0.43496925 -1.5244544 -0.39951998 -2.582649 4.6638784 -3.668087 1.4082133 -0.35611928 -1.8770933 0.60137033 -1.9190121 3.212999 0.17769259 2.2043533 -2.893218 -1.1917988 -0.8447516 -5.6845446 -3.2029302 0.4562325 3.7323158 2.7075615 -2.1467137 -4.623728 -1.9626914 3.7548118 -4.492211 1.3902539 1.012628 -1.7890941 3.49818 -1.8279594 0.6288182 -2.1620965 1.9152614 4.467018 1.5539945 0.97094494 -1.4718124 -1.189089 4.9140615 -4.7635355 4.6931963 0.46369436 -0.8216704 4.654172 1.8383001 -0.09272995 -2.7416363 0.5203065 5.514543 1.5066026 2.1302016 2.9528844 2.9087682 6.082737 -2.1411479 -1.0609549 -1.4862901 1.4623573 0.66225994 -1.031234 -4.9270473 1.9341146 -1.3787955 -1.6420524 -1.0713997 -1.723173 -4.6715755 0.6437188 1.1556298 -1.9178232 1.6100726 0.4701066 1.6867788 -2.8159745 -1.7972105 1.4836473 -3.3023045 -1.2833698 -3.8161447 -0.1339229 4.5687046 2.026443 -4.135429 -2.7431643 0.99197346 3.1779766 -0.045150205 0.4756685 -1.6320806 -1.7542642 -0.55679417 3.5110085 -0.36848456 2.14344 -0.8452425 1.3223573 -3.6195524 -0.33395615 0.9230536 -0.2384491 -4.143551 3.112298 1.5188204 0.9577081 2.7484386 2.6339586 1.3321266 -2.206827 1.9321048 0.83021766 3.6974587 0.16929127 0.31903684 0.9391268 0.68041015 -1.0548431 1.9017022 4.2145424 1.157478 2.6108098 2.7772048 -1.1644646 2.1298218 1.5559926 0.395415 1.1505852 -1.2442269 -2.6261234 1.7699661 0.34102982 0.17948902 -0.86049765 -1.182037 1.0877434 1.5391763 -3.2753499 -1.696178 0.004462898 -1.4655448 -3.8014596 0.61398375 -0.018989027 0.40956977 0.7864384 1.3544313 2.061864 1.3656632 -1.4983726 -0.6840203 1.1521523 1.763814 -0.5066848 -0.8862119 -4.5990167 -1.1017448 -0.44745338 -3.2178025 0.6982217 -2.9603674 -1.5096117 1.028217 2.9083748 -0.25475842 -2.9613297 1.0232608 0.76519 -1.951977 -0.7042299 -0.9328989 2.0319834 3.3302808 -1.0256959 1.3781984 -0.33259377 -1.8772424 -0.3667136 -3.6384888 1.4358143 -3.0729795 -2.1587765 1.2142334 -0.348844 1.8181548 -1.4164876 2.055804 -1.5881633 -0.7883805 6.1321807 1.830563 -0.5986557 0.48341915 1.8734343 -1.3640565 -3.6175444 -6.6606226 -2.3032494 -1.1260016 1.4532995 1.0971805 -2.6631985 -4.1877766 1.6568698 5.7990947 2.716017 2.2151132 -1.4658799 6.7906065 1.5814822 -2.6320677 -4.8311267 2.2753005 -1.6657182 0.9703587 2.9534888	Bornane-2,6-dione is a diketone that is bornane bearing two oxo substituents at positions 2 and 6. It derives from a hydride of a bornane.
23724657	-2.9968207 8.419964 0.50957227 -3.645132 -0.1517809 -18.906088 -6.8318353 3.7932365 3.3876123 3.4071975 6.9109793 -11.534316 -3.1596873 12.985899 7.767313 -3.4162757 7.858958 -1.5026027 -23.266167 10.817539 -5.91817 -11.528011 -3.7202537 -10.429713 -3.357619 0.633024 -0.74998933 11.536928 -2.804787 -7.125061 0.30331075 -1.4817123 6.1912904 7.6371784 8.104797 5.2128015 -1.4521054 9.05785 2.259949 0.63089406 -6.86809 5.9646955 -1.0610439 -7.3292236 0.22987726 -4.157869 7.2485166 -1.9327403 0.12906969 14.126544 11.0347 -0.9000336 7.4897733 6.1463857 5.436418 1.3738836 -6.0396643 -2.8014443 -5.50842 -1.2316751 -1.5726534 -5.494138 -3.4765308 5.306343 -4.3091035 0.8371729 2.8577847 3.1039658 0.23120463 1.5182922 3.3399978 2.4472818 -4.9698014 4.6034164 -2.388222 -6.430774 -15.461708 16.201359 7.388585 10.231948 -3.0507355 -9.62173 -1.893194 2.0555358 3.7201953 -1.7854795 1.7270066 0.012477934 13.306833 -6.9072385 -3.1526937 -7.540096 0.1145406 2.521707 2.2183213 -1.4130753 6.2991266 -0.07655236 -3.82861 -1.5999452 1.1831512 -8.147421 -13.037989 -4.1126084 7.0469127 3.4988072 -0.052379053 -7.3957715 3.5092292 3.1263766 -6.598433 -0.15957472 -4.3392067 -2.194072 13.673625 -7.505432 0.87506676 2.4531615 6.688192 10.56707 9.097661 -0.23807052 -9.9845295 -4.373521 10.70507 -17.426514 13.141132 10.98245 -8.4819145 5.975938 5.013232 2.6865692 -12.396443 8.336569 20.56489 8.000629 0.553913 -4.9028854 10.342839 13.809976 -6.8395805 -1.986198 -1.6473956 7.341276 20.99874 -12.428578 -5.032855 7.3135915 -11.121929 2.8929617 14.236965 -2.367114 -18.51978 3.6106987 -3.8126614 6.154046 14.455646 5.155426 11.137976 -11.500059 -13.028288 0.92689157 -6.392249 -4.981604 11.542971 -5.382613 24.062527 9.307881 -8.225531 -3.089717 4.68098 6.357554 10.843053 -2.5795221 1.702005 -1.0687722 11.642246 7.305209 -7.1448803 1.1179204 2.696669 -1.573418 -13.981745 -2.7782316 5.6042194 -1.9487439 -6.1380424 0.4316842 -0.14975432 0.7327937 9.711606 0.70294005 3.2240796 2.5383265 -6.199109 0.7829602 6.994739 0.23372617 -0.86461693 -1.509588 -1.2577493 -9.267462 4.1239 9.701713 1.7068695 0.27099007 -1.967462 -0.6569817 5.7998824 7.1817636 -1.0563244 5.578483 -1.5673854 -2.6229782 4.989336 5.226435 -3.8692105 2.4530652 2.8515434 -5.688758 1.3628097 -7.561094 -9.020342 2.25462 -9.851123 -4.046903 4.282069 -0.08697865 2.5890322 -3.4260778 4.0690966 11.37723 2.639291 -3.9056787 -5.4616523 0.7594298 4.5380197 1.0825171 -6.4063463 -4.999272 -0.5380866 -6.872296 -6.3365016 0.32376772 4.6891737 -3.5316198 4.984432 -3.1003764 -6.3197713 0.5661993 4.548924 7.244883 0.7567757 0.8017006 -1.6407124 3.043275 4.122283 -11.675201 -1.4637 -6.9461293 -4.142329 -9.254975 -3.900646 5.216545 -6.886925 -1.7865692 -0.15838075 1.8183258 2.7978332 4.007718 2.6228614 -1.9558084 2.8132088 11.333851 17.961012 4.171811 2.0263638 0.9510316 3.8574417 1.2403004 -9.600151 -8.830909 -4.4594183 7.0529647 8.747256 -7.5996766 3.3695319 -3.6305227 13.278203 2.0930126 4.72422 -1.0254377 16.622177 -3.8328874 5.051 -11.21275 1.5070872 -4.001559 5.9542384 9.2580805	Malonylglycitin is a glycosyloxyisoflavone that is glycitin substituted by a malonyl group at position 6''. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a hydroxyisoflavone, a malonate ester, a monosaccharide derivative and a methoxyisoflavone. It derives from a glycitin.
132472319	5.049725 10.490846 1.4206381 -7.084698 -3.5167863 -7.9760613 -7.7762756 3.0013573 -11.185491 7.770732 13.406853 -7.7644577 4.9463854 3.930576 3.0091307 -5.1982512 5.691896 5.584924 -16.423334 4.525324 -3.2246654 -4.9836936 -0.81235147 -9.688073 -7.314927 5.27413 5.384569 12.171191 -5.8436646 -8.305304 -0.009747155 -5.1807895 -4.2849336 5.9490185 14.929524 8.709466 -0.22975852 7.4718933 -0.29970232 5.2817464 0.7791642 -6.902776 -1.3635138 -0.89281255 -8.318362 4.6493587 -0.89805317 2.4105048 -3.4799893 3.4463 8.558678 6.5893636 5.7727656 6.234797 1.5476953 -4.5454874 -2.2907374 2.2455425 1.6986442 -6.1216865 0.7516097 -9.346756 -0.41955608 11.220995 2.5457501 0.58794564 4.0670643 0.015103765 4.6821914 -9.674406 6.9832478 -0.31374827 -5.9791107 1.2497661 -2.1032639 2.6694384 -5.5916066 8.332636 3.8114462 4.3510575 -4.450669 0.7701901 2.3579745 11.654675 2.461536 -2.4110856 -2.9503474 -1.0408509 11.760918 -6.374281 3.7157712 2.1396778 7.9996986 -1.9549049 -1.3685267 2.2342446 -1.6881882 0.97919345 -1.0070524 3.6761887 5.587398 0.19021155 -6.8026967 -2.8318372 -5.6560216 5.4998784 -3.0604508 3.4304483 4.1779633 5.6873856 -4.943573 -0.5691761 -12.102367 -6.437094 -0.7982678 0.56870943 -9.007532 8.908688 6.272667 10.78207 13.000928 0.2706788 3.1590707 2.5587738 9.174247 -17.699385 10.141087 13.309954 -5.508357 8.735727 9.896242 -5.0878224 -5.3757887 2.7938788 9.265627 -6.601203 2.3784359 0.08278972 14.071467 3.8000941 -2.9495127 0.39544785 3.9984543 5.819347 9.867983 -16.525072 -4.9003835 8.81545 -7.6008544 -2.3795316 -1.8792186 -3.0339568 -11.613723 4.2154436 0.33180875 -0.7919866 -0.20691586 10.14743 15.082218 -2.5141163 -11.351809 7.8174973 -0.013320327 -5.775292 9.808525 1.4997687 4.4836917 10.56447 -2.5046275 5.589912 -0.9506912 11.367501 -0.84872913 3.011942 -3.347898 3.9138446 14.398407 4.752641 -6.4979687 -6.3543415 1.4872775 1.7839135 -8.982335 -0.3709891 7.1239448 3.4116092 -5.681536 -1.9318013 3.7620964 7.0897865 3.741425 12.222332 1.8905814 -4.248955 5.243139 6.857397 8.069134 3.2960663 6.584756 2.2117174 2.0292232 3.4109302 1.9194299 -0.7616485 3.8777223 -5.286469 0.8320697 -6.5496507 5.1044493 -3.4794073 -0.5427985 3.4659584 8.161763 -7.8154945 4.9621143 -3.2562213 0.6579148 -6.796646 7.3201814 -4.4618235 -3.2348351 9.858411 -5.2472525 4.1878214 -15.546165 4.8698726 -8.79592 -0.057815254 -4.787049 7.2371387 4.5749626 2.551285 0.2934177 -4.477004 4.130957 -3.287095 6.87026 -4.1496058 -8.53662 -9.553966 -4.591668 -2.591358 1.7783332 -4.71967 1.5539027 6.7906847 -4.1818395 -0.49135345 -4.927689 10.8344145 9.108694 2.6934865 -0.1211299 3.6136482 3.3428247 -6.6801558 10.366033 -1.0536941 -10.097398 -5.5880156 5.574876 -6.7866135 -4.4143806 -4.4610367 1.3210031 3.8109388 10.227699 -3.4112456 9.202544 -3.2365062 -4.3117976 -3.1026106 -1.1303934 1.9805436 -0.0115739405 13.870192 -1.3625783 2.7323718 7.290236 -4.5771923 -8.580085 8.151756 -3.1845808 3.6120183 9.08185 6.8647532 -0.0023199767 -2.058518 9.264741 8.625607 6.056601 1.8260443 5.279522 -2.9370286 1.6689012 -1.9278309 0.26700872 2.8373125 3.5833619 2.712016	16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoic acid is a dihydroxydocosapentaenoic acid (DiHDPE) that is (7Z,10Z,13E,14E,19Z)-docosapentaenoic acid carrying two hydroxy substituents at the 16 and 17-S positions. It is an intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a conjugate acid of a 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoate.
90658498	-3.2035565 5.731356 -1.7935562 -6.262038 1.8058417 -11.472934 -2.388382 5.2474904 -6.699719 4.092759 3.6775634 -8.88816 3.4679587 -0.45878193 2.1725626 -5.075491 1.6198312 0.61630464 -12.652098 8.480879 -8.848674 -7.4924726 -3.7428684 -12.516326 -1.164075 3.7474554 4.1303434 7.0033455 -7.429881 -10.084456 -5.1344714 -4.1163955 4.147333 7.7094526 2.3869927 7.764044 -1.3672743 9.240724 0.5837544 11.179676 -4.017713 -0.2412501 0.34004518 0.7659776 -10.77026 -1.254334 4.300368 0.6413579 -4.4462657 7.321084 8.01014 3.0664122 4.915696 6.6906986 5.1731033 -3.0618436 0.52244836 -2.078484 -2.445048 -3.1288319 -1.5289005 -5.5750456 5.5274134 6.1680326 -6.7739115 5.5956173 0.6047732 1.8103993 -1.5646749 3.3164728 2.780142 7.736281 -7.400806 0.42983115 -4.554781 -1.7011832 -7.589222 0.74451524 2.4965053 9.5416765 -5.2251143 -6.0442796 -1.5481682 6.6062546 2.1495483 -3.7973406 0.7034535 3.4844542 6.04212 -0.49765152 -1.6696719 0.72808146 -0.63234794 6.9768066 0.22046195 0.50155085 0.20328915 -3.1342323 -7.678117 0.90058213 0.19129543 2.1072161 -7.805266 -6.115601 2.283936 -2.9227228 -0.6838524 -2.9492595 -0.18999928 6.6260037 -5.205274 -5.784901 -9.595807 0.15578538 2.9212565 -5.5520115 5.8553963 4.371063 2.2789485 10.241785 3.7056115 -1.4861943 -7.4628158 -2.1156583 7.8636036 -8.535176 10.795646 10.78019 -0.7348076 5.0615835 13.306971 -0.045166254 -7.9460015 7.849965 8.774143 -1.093383 -4.669164 -5.3661013 12.897354 4.669212 -3.969108 -1.0515707 2.940699 10.462329 16.713953 -12.199956 -2.799449 5.539798 -10.490642 4.0462933 7.855268 -3.4014745 -11.904175 2.640808 -1.8722379 0.39026794 9.392728 4.553606 8.643004 -7.866169 -11.378083 1.7940747 -5.1380324 -8.134542 5.3305902 -9.308862 14.153008 6.293445 -5.4582486 -1.2042888 -4.3232713 3.501629 6.466908 -0.08732426 2.5377269 -3.7820437 14.268462 7.82764 -10.718541 -11.283907 12.907943 -3.5774236 -7.0054464 1.2534056 9.841137 4.07279 -8.730192 0.7374975 2.60379 4.7118554 13.168151 5.730958 2.1206853 -5.5708203 -8.697282 2.563729 4.865095 3.201555 1.4831766 -4.8622346 -6.4889617 -11.368476 4.6014395 4.5836744 -1.8066586 -1.8704331 4.889329 0.6265405 8.712534 5.3105145 -0.45494193 7.2821803 2.594155 -2.314332 8.576263 3.7822628 -10.460777 0.14302704 4.042303 -2.7077286 -0.15757816 2.0841339 -6.8400087 2.5254316 -15.762016 2.3678732 0.08348801 1.3530381 -4.7104254 2.194407 1.1106468 6.280077 -5.33274 -5.079589 -0.1797433 1.5885862 4.408073 -0.6585142 -1.2829014 -0.5115163 5.977559 -3.8408155 -2.749878 -1.685624 1.3650148 -6.5658035 2.092915 -2.9508345 -6.19603 5.855013 9.681934 7.171559 -0.8246621 1.911349 -6.9302936 0.69542825 11.459397 -9.838148 1.5788312 -5.0601583 1.2617996 -9.774748 -6.2984037 -0.6823817 -3.4290833 0.044220775 5.163936 4.1961703 7.480465 -2.0407996 -2.8474452 0.008150734 6.2557387 13.508938 12.008442 -3.8492897 0.1965949 1.954544 -3.1423118 -4.6413836 -9.610285 -4.147507 -3.384932 4.3272805 9.060967 -3.9622955 4.55994 1.464629 8.869536 -2.0406501 13.195065 -1.854762 8.972942 -4.094728 0.47557652 -7.5351872 3.827042 2.265731 8.35897 4.639697	(E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. It is a member of indoles, a glutathione conjugate and a N-hydroxyimidothioate. It is a conjugate acid of an (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate(1-).
42633347	-4.7379746 13.183056 -6.5820746 -4.115756 4.48649 -9.233686 -20.33744 4.460906 -6.6599045 7.6112337 12.749054 -10.751514 -0.7572509 20.048132 2.7256126 -2.216336 10.234415 -1.564219 -20.513176 11.320357 -16.33638 -0.080262296 3.8521678 -14.621169 -4.921301 -2.228751 -0.8308189 13.286104 -0.66008747 -6.1033993 -4.7965364 4.8712997 9.126552 10.937624 -3.36334 9.074617 15.208895 3.141405 -1.9146066 -2.4003425 -7.071436 5.2060657 3.5204341 -9.324042 -9.289195 -7.9995728 17.04119 -10.080634 0.20493835 2.260203 13.913838 5.8837914 9.624127 3.0396137 -4.1326184 2.5955472 -3.575845 -15.3302765 -11.196871 -3.105768 2.6273496 -0.44275317 -1.4096264 1.6949278 -1.8262051 4.3413982 0.75566787 0.75378853 1.5818925 8.563588 -2.224326 8.366894 -2.0843844 1.4660002 -7.0114975 -3.1321647 -6.6706486 10.979241 18.612951 8.471669 11.861295 -6.355017 4.1331244 -1.871769 -0.24257664 -5.3819413 3.1771758 -0.5065502 18.885738 -4.0498457 -12.38015 -21.07929 3.5170603 0.28454387 2.1681223 3.1492975 5.3351555 -2.1066494 -11.79752 5.609324 -1.7141308 -7.8742714 -4.9371276 -5.016193 2.9574606 6.355536 0.8822933 -2.7046638 2.806082 8.027844 -7.725073 -6.3185573 -6.3885016 -8.474178 6.2634907 -9.339817 0.31768137 4.034566 2.2060573 8.751874 8.633588 -8.217721 -13.337935 -4.6129336 11.459765 -13.195398 16.430252 14.197426 1.3626552 6.4346247 12.272027 -2.3990126 -20.514444 7.962711 15.42432 11.799766 -3.5723283 -11.078967 3.206321 9.416674 -3.5779936 2.4954326 2.170259 13.305453 21.29234 -22.158653 -7.2518215 8.006935 -15.080304 6.787838 15.186718 -15.193276 -19.156448 8.062869 -5.633 -2.4591565 9.186574 6.9190583 1.7233009 -14.249489 0.25201672 -3.5363533 -10.086431 -2.439105 4.5355635 -8.670537 23.73391 3.5574143 -6.3909945 -5.90713 -2.7538252 -5.082999 20.28571 -2.971445 14.244569 -13.052321 13.830834 -0.11775819 -7.836835 4.859415 20.316984 1.0562084 -7.823721 -6.8881564 13.905236 0.98536557 -17.875137 6.733438 0.93220615 3.3406093 22.736315 -1.5541717 -1.2540466 -11.6835785 -8.137788 -6.3991547 3.1393988 -4.580578 -4.642368 3.8235698 5.1816216 -12.588443 1.4302183 5.1104593 -0.5685873 6.8281627 -5.2430305 -7.7767878 16.47845 7.2501507 -6.0077057 16.347572 6.0392623 10.315008 15.094111 7.4851966 -7.8422985 10.521624 -7.2415075 -6.94582 9.93864 -20.645487 -17.007526 -11.35655 -16.774717 -0.720333 12.371847 -4.908519 6.484328 -6.884721 6.5105057 27.576363 5.483611 -8.439201 -4.899889 4.5438433 -5.5332575 5.7493005 4.3663206 -1.220369 2.0607417 -9.817761 -7.7462916 8.554224 -1.3245543 -6.2063828 13.859754 4.644354 -13.788636 4.075625 3.8435895 16.404676 17.711779 -3.521269 -15.362796 1.981516 7.524557 -13.138433 2.5452223 -14.199597 -4.5606866 -1.2439799 -13.004021 6.679462 -15.40926 -6.955194 -3.1324852 0.71034783 0.5804149 8.010446 7.1842628 -1.3479856 7.8165483 15.418013 30.111023 -12.008248 6.537576 7.0961723 -2.1012332 -3.5033941 -16.96648 -11.784511 -15.167108 14.881329 8.097846 -5.116675 3.5796127 -9.524488 5.535438 2.3917756 6.615195 6.6160436 15.245435 -8.5605345 7.976078 -12.71241 2.179765 12.1049595 2.4015667 10.374679	GSK2181236A is a biphenyl that is 1,1'-biphenyl substituted by a methyl group at position 3, a (2-{6-[4-carboxy-5-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}phenoxy)methyl group at position 4 and by a trifluoromethoxy at position 4'. It is a potent guanylate cyclase activator. It has a role as a soluble guanylate cyclase activator and an antihypertensive agent. It is a member of biphenyls, an aromatic ether, a member of pyridines, a member of pyrazoles, a monocarboxylic acid and an organofluorine compound.
597	-1.140312 3.0746033 -2.07471 -0.16992797 0.08011026 -2.166719 -2.1490936 1.9158356 0.44113678 0.6313798 1.192794 -3.0451744 0.8134026 3.4717116 0.87948096 -0.88075536 0.32497942 0.34353805 -5.157164 1.693509 -2.4456754 -0.93907636 -1.2750744 -1.2939783 -1.7054912 -0.58735186 -1.4950603 1.8788549 -0.5066273 -2.594915 -0.118615605 0.025755677 2.0544713 2.5998015 2.142074 2.1316383 0.46351665 0.5821859 0.94213843 -0.7639196 0.19561175 0.963778 0.035592586 -1.3549143 -2.056166 -0.6976683 2.3978372 -0.62712204 0.17492023 0.13813353 2.327583 -0.5823858 0.7729849 1.5505409 -0.91910326 -1.1792506 0.102918245 -2.7112942 -2.085514 -1.0429404 -0.7805027 0.62431043 0.6251708 0.86937547 -2.1594753 0.92094237 -0.30275226 1.9239259 -0.95488465 1.2829485 0.39528492 1.077014 -1.7223426 -1.2859809 -1.0088415 0.28958657 -1.6575382 2.4875534 2.1774945 3.3212025 0.4095537 -1.8836821 1.8694682 1.6589142 -1.5843972 0.18819326 1.2333426 -0.45640373 1.9806919 -2.1641335 -1.9764631 -2.240202 0.13745587 0.15131181 -0.54587775 1.0243101 -0.03476791 -0.70991755 -1.6181076 -0.41807914 -1.3396214 -0.96917963 -2.2174954 -0.8221066 2.1074386 -0.5147237 1.8340125 -0.65612435 -0.32941145 0.92457634 -1.6245255 -1.790758 -1.7094135 -1.6255348 3.4731 -0.6931584 1.847019 0.36800545 1.9841717 2.1754193 0.8488247 -1.2191933 -4.5847573 -0.7236467 2.7186103 -1.2976347 4.14379 1.3643148 0.57102245 1.4090246 2.721711 0.22143725 -2.951883 1.170727 4.3862567 0.51177734 0.49056232 -0.9100294 2.0124114 3.0391307 1.0343281 -1.000998 0.4702466 2.6269999 3.446177 -0.83683646 -1.1440631 2.2938194 -3.001991 -0.07149759 3.4278193 -0.34455538 -6.1752906 -0.21357869 -0.8511801 -0.9326041 2.595204 0.2727946 0.5244666 -3.591509 0.5337341 -0.11104593 -3.4421132 -0.75902885 1.6782308 -3.1720874 4.4513617 1.5124886 -0.17465127 -1.1394159 -1.0274836 -2.070947 2.8569307 -1.3318852 1.7657335 -1.3300259 0.73672795 -0.7112 0.76839036 1.11467 1.1004896 -1.2311802 -0.22774401 -1.3064493 2.695471 -1.0115042 -1.4905205 1.2958653 0.24036103 -1.232125 4.8579807 0.191065 -0.26646748 -1.1988107 -1.8282491 0.39697617 0.47829208 -1.5070775 -0.47043163 -1.3763494 0.8932276 -3.3998175 1.6035035 1.6044798 0.53553736 2.1933873 0.52531844 -1.9942876 3.2644768 1.100442 0.7207578 3.7501383 2.0111961 3.2410562 2.446362 1.6449977 0.2666564 2.594543 -1.3551979 -0.5061371 0.8255816 -6.566885 -2.3984318 -0.79779243 -3.1542218 -0.63888717 1.8837277 -3.1286573 0.5264157 -2.4632554 -0.7282797 3.190641 0.59337413 -0.57475674 -0.49511763 0.72849095 0.8345296 -0.07651815 2.2404776 -0.10124734 0.71175593 -3.7784863 -2.1693604 0.3726288 0.06769656 -1.364716 2.2863376 -0.21306725 -0.60226995 0.13379991 2.5289536 0.63717633 1.693651 0.63237154 -0.8717366 1.4578906 1.2249348 -2.9300609 -0.4924838 -1.8306019 -0.5377934 -1.0002724 -3.0044582 2.6412642 -2.0964816 -0.051966816 -0.60742754 0.5257375 0.48349658 1.4322579 0.3150993 0.917829 0.6549758 1.5031503 3.4934309 -1.6010151 2.3669598 0.59045535 -0.13967974 -1.0891889 -1.3564936 -2.4725277 -0.6871797 1.9328887 1.6122108 -2.081835 0.09726573 0.18744354 0.81022424 -1.6709735 0.8160214 -0.046196222 2.308052 -1.8288383 0.4619491 -1.4907447 0.12663834 0.6319221 -0.6588658 0.16603625	Cytosine is an aminopyrimidine that is pyrimidin-2-one having the amino group located at position 4. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a pyrimidine nucleobase, a pyrimidone and an aminopyrimidine.
56928085	10.194825 12.722364 4.526487 -16.407127 -8.611084 -22.24775 -13.006117 5.769771 -8.610757 17.055367 22.430162 -15.584115 11.834603 5.935506 7.736941 -15.479029 11.809481 -0.39460248 -32.95139 4.765736 -3.8058317 -15.799782 -9.190238 -22.171638 -18.411657 3.1924064 14.739961 33.08024 -9.411042 -18.156311 -2.7146552 -3.6025653 -3.6396933 11.494082 31.389027 10.403831 -0.006509006 12.566788 6.335359 6.9703293 2.7896361 -3.4813285 -0.9974652 -7.4518566 -10.982317 5.7393684 -4.6420054 3.759892 -1.6552659 10.764885 19.495798 1.9207886 8.603212 11.606374 11.162572 -5.2875123 -7.098436 3.3007932 1.2331456 -9.988171 7.7554235 -12.907301 -0.57966584 22.862988 -4.6240435 7.8709354 7.2074466 0.4250916 12.966614 -12.925569 12.702267 3.7492397 -26.303051 5.3615108 -8.0808 -3.4788456 -24.20441 17.618834 6.731645 8.193752 -15.250837 -1.8058801 -4.259556 20.2741 5.641074 -4.4295797 -1.8754101 -4.3011556 20.037317 -6.989936 1.7888052 5.8163056 13.500476 5.754212 -2.4915624 -2.0220604 8.624483 -0.48203975 0.12320179 1.1996818 14.511141 -2.1788845 -16.152014 -4.260345 -7.4121284 12.948701 -2.4867375 -1.1276579 7.941866 12.146362 -7.1167173 7.385685 -21.47175 -11.849982 4.0876727 -9.601987 -10.17602 17.437399 15.49864 24.183596 22.332697 -0.46632552 9.206861 1.0437309 10.689597 -35.942776 23.170855 19.593632 -6.9114537 16.777308 12.4858 -6.0209985 -21.851885 17.816473 22.227242 -4.9921837 1.8522645 0.5093707 36.063705 17.750618 -10.619297 1.0343114 1.8434083 12.270106 24.3676 -42.83039 -13.789284 18.007647 -18.817469 -2.3428304 -5.2810082 0.26106223 -23.514933 12.920438 8.143596 -3.8592792 7.129327 22.754745 34.828438 -9.467132 -28.979225 13.004825 -3.1186848 -15.621664 11.982116 1.5849098 18.228802 27.01955 -17.673016 4.622249 6.1641893 30.17712 -1.6979154 10.707083 -11.542055 0.08860482 27.464743 18.531425 -13.020988 -13.982037 1.5924329 0.55280197 -21.363373 -1.781464 8.381303 3.396605 -14.98725 -0.4600036 0.79300654 6.1487193 9.844247 24.235374 7.320885 -4.1415944 11.0062275 11.465042 18.763626 0.3311045 12.62229 10.412562 1.0413537 3.0366302 5.5600243 12.48078 -1.7283542 -10.433189 6.497821 -8.010079 9.545341 0.37998834 -5.262272 3.8029926 7.1861677 -14.622089 6.1838646 -0.23795916 -0.28936365 -8.255789 13.688505 -2.5493772 -1.578617 16.185822 -14.445396 9.835553 -24.000444 8.7988205 -12.391681 5.4481187 -0.49232268 15.384147 3.4162216 8.513992 -2.627201 -10.673915 3.794444 -2.3847396 9.676331 -11.447368 -17.101784 -16.954336 -8.455196 2.867504 2.8328052 -9.182984 1.3956485 12.599863 -3.7663596 -2.910989 -11.138197 12.015832 8.697348 4.268628 -2.5548646 4.1249647 4.1373835 -3.829593 9.742914 -9.288302 -11.13845 -5.8006372 -1.4467711 -15.385553 -7.5654373 -5.954738 0.8122325 10.532863 14.786675 3.6186204 15.434505 -5.817611 -9.091211 -10.051173 5.669646 8.401594 0.36327615 18.570427 -3.9989798 5.3649387 12.619303 -1.2266326 -21.05243 17.452538 -8.337316 -1.1209829 11.920312 2.7123227 -2.02586 -2.5358825 17.227295 15.820931 17.355902 6.418692 11.978315 1.272044 -1.1040846 -15.576198 1.8059905 4.0213223 10.95276 9.284655	Staphyloxanthin is a xanthophyll that is beta-D-glucopyranose in which the hydroxy groups at positions 1 and 6 have been acylated by an all-trans-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoyl group and a 12-methyltetradecanoyl group, respectively. Staphyloxanthin is responsible for the characteristic yellow-golden colour which gives the bacterium Staphylococcus aureus its name. It has a role as an antioxidant, a biological pigment, a virulence factor and a metabolite. It is a xanthophyll, a D-aldohexose derivative, a triol, a fatty acid ester and an apo carotenoid triterpenoid. It derives from a beta-D-glucose and a 12-methyltetradecanoic acid.
92207221	-0.8921839 2.638038 -2.3246017 -2.627303 -1.4908463 -2.8400986 -2.0284379 1.9262092 -1.0247054 -0.042056605 4.030726 -6.4747753 1.7243314 8.002375 1.4638128 -2.0712202 2.45077 -0.63970006 -8.722365 4.1331143 -2.5601134 -3.2747738 0.14722134 -4.6124268 -0.87008876 0.3381402 -0.57460666 5.3685756 -2.561603 -3.1117823 1.2270079 -1.0199502 3.6714435 4.1133046 1.3758395 4.6341896 -0.5920123 2.798757 0.39490262 1.4628543 -0.72820055 1.4094542 0.0061641037 -5.2157307 -1.9617954 -1.9370015 3.4245675 -1.2740681 0.33431506 3.5660765 3.656213 -0.9900617 1.0124403 3.9079418 1.2635157 0.15895689 -0.14817654 -2.9164484 -1.8400117 -1.3235443 -1.6929348 -2.3040638 0.42081472 3.9452813 -2.7332182 0.8969743 0.52459097 2.769989 -0.6948984 1.5001953 1.3944314 1.9291588 -2.7922723 -1.0877512 -1.6062473 -1.0038117 -3.1011677 4.1907415 4.1757455 5.7917333 -1.7908581 -2.7681837 0.6779454 1.7303654 1.2339982 -1.8890536 -0.6079233 -0.7498126 4.7383566 -1.5863731 -2.630959 -1.2581723 0.9534925 0.80701166 0.28625396 2.5294394 1.4660475 1.311532 -3.0604162 0.29808977 0.60346884 -3.884315 -3.9064875 -2.7400897 0.6197961 0.2478891 0.8353067 -3.2355018 1.3340434 -0.41698742 -1.4025844 -1.6444094 -4.1414156 -1.9998391 2.029158 -1.9513237 3.9042184 1.4478717 1.1925178 3.3848615 1.3312737 0.6096812 -3.0578656 -0.8880997 3.351739 -5.172757 4.8215656 2.250193 -1.4883024 1.0612574 5.1492805 1.3145025 -5.571621 1.43882 5.68067 1.4510019 -1.597663 0.16383928 5.639016 3.9039462 -2.3034534 -0.55134594 -2.712772 2.7618504 6.6750712 -6.674569 -2.0658054 2.2973256 -3.8303645 1.7292916 3.5551097 -2.3861413 -9.076451 2.1636465 -1.0505577 1.5489479 4.4854074 2.1719031 2.0578978 -4.432454 -4.0996947 0.08330678 -1.7307236 -3.6720045 3.7266788 -3.044488 6.0532928 5.3930945 -1.5239267 -0.68296254 -0.30961 2.2174428 3.326161 -0.32926562 0.34593496 -2.1971834 6.3830705 3.2141502 -4.0352926 -3.3468559 4.719542 -1.1505547 -4.351446 -1.4117332 3.4236183 0.5748464 -4.8639264 1.3187517 2.0668743 1.7019144 4.205463 1.8196421 1.1496062 -3.0508912 -2.3743818 -0.34141082 -0.60379833 -1.8552834 0.8665649 -1.8152987 -1.8187708 -3.1926033 1.3803445 1.5920564 -0.4152076 0.44242147 0.49572942 -1.052427 4.967176 2.4438758 -0.52778757 3.931548 0.86172706 0.5961979 2.2324007 0.32773533 -1.7406666 3.1099217 3.0056036 -1.5925888 -0.060059577 -2.4426804 -4.906975 1.6966605 -6.536999 -0.6073529 2.6262343 -1.3567845 -0.85307544 -1.1156996 1.9884548 7.356579 -1.3141514 -3.7246845 0.40199307 0.7493151 0.03232222 -0.12810656 0.49308905 -0.24248357 0.7272686 -1.5170513 -0.863866 -0.5609376 -0.479619 -2.082077 1.6658039 -0.38079453 -2.8461661 0.87366164 0.58486956 2.7765064 1.7503476 -0.12405988 -2.853084 -0.08026703 3.3640053 -3.4194224 0.78295624 -3.0633912 -1.0031686 -3.8940701 -2.117977 2.2417793 -2.3534443 0.8916521 1.2137241 0.4568188 0.19782606 1.1304642 -0.055736527 -0.7710378 2.7532692 4.3101587 5.250082 -3.6873605 1.591263 3.1281006 0.24723107 -1.5599976 -6.2645984 -3.7742512 -4.0485716 4.198547 4.190209 -2.7454665 2.8047907 1.2865069 3.9053094 -1.4383976 3.7453258 0.3325785 4.7563787 -3.8733847 -0.13065943 -3.7222915 0.40387177 1.1779113 0.5799273 3.4451058	D-O,2,3-trimethyltyrosine is an O,2,3-trimethyltyrosine that has D-configuration at the 2-position. It is an O,2,3-trimethyltyrosine and a D-tyrosine derivative. It is an enantiomer of a L-O,2,3-trimethyltyrosine.
5282106	1.10166 4.5658326 1.6462282 -8.951259 3.2015893 -5.9305587 -4.6284 6.766621 -6.7981625 5.3634305 8.1965885 -9.318878 4.364354 0.73264617 2.4066932 -4.3944917 2.2170959 5.8471394 -11.986513 1.3555257 -6.241341 -6.0881824 0.2686096 -15.520258 -0.8959249 7.380776 2.615193 11.433603 -7.2375526 -6.3594995 -0.33998868 -5.431943 0.5721234 6.951728 6.322052 7.481827 -2.6794598 13.093629 -1.5706868 6.632404 -2.673163 -8.499684 0.2645403 -4.373829 -9.021811 -0.013876498 1.8609363 1.0373274 -1.0401224 8.668266 8.240493 4.6098766 6.7781906 6.6302395 2.23387 -5.9716086 -1.463359 -2.3987596 0.37367007 -3.821566 -2.5017738 -9.310696 0.41765982 10.9654255 5.3698173 -0.16087906 -0.14074776 -0.9646743 2.5187433 -0.93407506 1.8182182 -1.8853828 -4.6997204 5.394563 -2.782479 -1.5352358 -3.1154447 8.087044 5.123676 3.8301938 -5.2945266 -3.4580536 0.39516968 6.2728634 2.251802 -0.8267769 1.5241784 0.9415954 13.930713 -7.243218 2.006222 3.8582585 5.8436856 -0.26323587 1.4416213 -0.9486135 1.7016687 0.06895846 0.98512614 6.3332815 4.548893 1.9745737 -7.549971 -1.3416035 -4.5605893 5.5086327 0.8681252 -1.1093048 4.6412067 7.5905876 -7.091139 2.9666586 -9.891111 -2.092351 3.4668665 -2.616122 -0.52718955 3.234421 4.7404356 11.911361 11.956584 2.5200222 -6.4050097 -1.2434546 7.747962 -16.584684 7.5829134 12.097497 -0.93610287 7.9738717 12.015755 -6.069698 -6.442619 2.9419818 9.674013 -0.8568585 1.6988623 0.13322914 14.568583 3.0619595 -6.695844 0.6000714 1.0216651 6.661798 12.631181 -17.425228 -4.922461 9.301368 -11.427199 2.1184142 5.8478484 -2.79236 -11.255888 4.1783433 -6.634945 3.7172446 7.3002987 9.441943 12.730823 -4.898227 -10.946696 2.6951394 -5.0366006 -8.249207 11.234842 -0.86178625 8.480051 10.229734 -5.7363663 4.0586286 2.2016766 7.6902304 1.5339172 1.1563748 -0.8836994 -1.446306 13.495853 4.1958866 -13.781111 -9.703734 5.156105 0.04576236 -7.8966103 0.39738786 9.200773 3.8431854 -4.4204865 1.1917305 3.3038442 8.675058 4.871719 11.227607 -2.2870784 -1.3169705 -3.4688778 2.1823168 3.3938415 5.534322 4.730633 0.37204447 -5.141934 -5.092937 4.3250146 4.0261745 -0.6700729 -7.5021615 0.62772006 -0.5745398 3.2483947 1.4570966 -4.678693 3.369293 5.8660393 -9.249645 3.1369066 -1.8056518 -7.4972243 -1.1389616 6.953466 -5.0485096 -1.4641482 3.9651473 -7.845434 4.0948153 -18.616407 2.6045685 -1.8208426 -0.04456096 -5.332187 3.1129367 1.6287825 4.697878 -4.428868 -6.084987 -0.6119058 1.291048 8.751415 0.062215313 -2.791593 -0.81614065 -0.22007258 -4.020571 1.3503683 -2.104601 3.190713 1.9901913 2.9880927 -2.6900127 -4.771353 9.481504 7.8536043 2.145066 0.12859753 2.3528657 -1.1071278 -3.9966645 8.294235 -8.801497 -5.8561225 -7.2783747 2.194563 -8.062096 -4.779127 -2.0352805 1.4039947 0.37461907 2.3931851 -3.7755883 8.631353 -0.836763 -3.8230045 -3.7819479 1.633575 6.855623 3.7909968 7.1814737 -1.9539796 0.013212353 7.088667 -4.157796 -8.927015 -2.327205 -4.8178124 0.45810828 10.934466 2.2966783 3.3670754 -1.3230932 9.311504 5.618334 8.479286 2.124552 6.8959174 0.3703633 3.9639149 -7.108555 7.355787 -0.67278683 4.521965 5.532165	N-oleoyldopamine is a fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of dopamine. Synthesised in catecholaminergic neurons, it crosses the blood-brain barrier and might be considered as a carrier of dopamine into the brain. It is a transient receptor potential vanilloid type 1 (TRPV1) receptor agonist. It has a role as a TRPV1 agonist. It is a fatty amide, a secondary carboxamide and a member of catechols. It derives from a dopamine and an oleic acid.
169132	3.2614148 1.5603755 -3.141182 -0.49680507 -3.6704628 2.0550163 -3.6872323 -1.0545864 -1.1882452 6.193054 6.1488376 -5.421411 0.8758218 3.024928 0.48045763 -1.3739868 8.239562 -0.32672223 -7.2184925 2.434409 1.5873927 -3.1988535 -5.1684465 0.15612555 -3.3143098 0.40281123 -1.292983 5.155992 -3.6063993 -7.6458383 -0.09654035 1.3537835 -2.4378996 5.293816 4.4878306 -1.5914938 -3.0040352 4.0906973 -0.53478944 -1.4708905 -3.612549 2.7238576 5.4044304 -0.2711602 -3.7099175 -0.5607409 0.93543947 -2.0635645 -5.0536213 -0.5582335 4.8208323 -2.9300334 1.6656624 2.5113437 0.48599523 4.9347963 -2.1057255 4.1933913 -1.7603173 -1.0765722 5.564556 -3.0281656 -1.312351 9.105156 -2.6952872 -0.41627365 2.4270146 0.69892627 -0.63252044 0.11107074 -1.3047571 -0.5304431 -5.767956 -0.08949451 0.6116916 -1.169352 -0.5073266 2.3583398 4.0617805 5.948955 -1.4242826 -2.1136527 -2.6845763 10.203513 -1.9375974 -2.676638 1.6466588 -1.9257791 6.335604 -1.1322467 2.3537915 -0.5407705 -4.222139 1.4693482 -1.2835854 3.5810416 2.59022 -1.7466022 -2.8419137 0.73594284 1.2787402 -2.295777 -2.9853632 1.3606168 1.7262827 3.7034178 -0.8505818 -5.894121 -2.5321667 7.595285 -6.322585 5.4997916 0.18033028 -2.1183481 3.1870136 -1.2252702 -0.6415163 -1.0944707 2.158457 4.887274 0.8208163 -0.47541243 -0.81009924 -1.4377146 5.8830132 -4.469298 4.7305565 3.101194 2.0716817 6.3639755 0.9730744 -2.894766 -3.3053148 1.7907405 1.6791953 -2.19589 2.0947866 -0.36523396 4.6448336 2.7349722 -2.251369 0.3737391 3.865162 0.45437866 2.6638496 -3.1761813 -7.4620023 4.897267 -3.3609457 -2.1983485 -3.1596549 -1.6841465 0.43242037 -0.38383263 4.085503 -0.5392946 -0.971118 4.146309 3.2702587 0.39929622 -1.6578022 0.049670305 -4.0438437 1.7698274 -3.2594414 -0.36504874 5.6256366 2.4386246 -3.987634 -3.7147775 1.1528652 3.3396277 1.1727256 -1.3462197 -0.56368446 -1.146316 2.9607215 2.8836732 -3.5954666 -1.4193777 -1.9169947 3.4558537 -1.0909505 -0.43432766 2.0989184 3.254353 -4.6135063 1.5288769 1.8694451 1.1098927 7.5724254 3.0253627 1.1206093 -3.79245 1.2463036 0.58827746 2.4150987 0.8075187 3.8631802 -0.6932885 0.52508825 0.5713295 2.198957 3.5869718 2.59191 0.788334 2.7153912 -0.6994957 3.5614812 2.722902 -1.8635179 2.972377 -0.5946022 -2.3342426 4.339815 1.882548 -0.41174677 0.24993068 1.2019732 2.6414673 1.9084142 -3.8423042 -1.5436046 -1.9800353 -3.8351119 -1.3848348 0.98674536 -1.9018546 -0.36350542 4.59739 -1.1445383 3.2344139 -0.3379893 -2.2155204 0.79807186 3.912472 -0.52400446 -0.07915068 -1.9750845 -6.283448 1.4917382 -2.6907 -1.5923867 1.3789526 -5.599981 -2.525541 3.2274468 1.4048262 -2.1002536 1.0243387 0.176839 0.4802005 1.4734299 1.1026552 0.14715333 4.8668337 2.8152978 -3.6455731 0.59704256 -2.9350917 -2.1225924 -0.29634547 -5.01794 -1.2771261 -1.2743356 -3.8429935 0.699278 2.103113 3.515758 -2.352176 -0.9885032 -0.8158425 -0.49884713 8.543272 3.918062 -2.6515841 -0.4858694 5.2104526 -0.3013988 -2.701625 -6.2364492 -4.766151 -3.921827 -0.30604595 3.0829377 -1.220413 -2.8393939 0.10964196 3.69843 2.7625222 5.290915 -1.762976 8.418491 2.3488362 -0.27971512 -5.6043334 0.9573597 1.4582367 2.1041622 3.335313	Isophorone diisocyanate is a diisocyanate in which the two isocyanate groups are linked by an isophorone substituent. It derives from an isophorone.
24699	2.420502 5.56631 2.4955907 -7.5521994 1.3064728 -5.640797 -3.091071 5.856658 -4.7176104 3.3760774 5.649971 -8.010653 0.15325806 -3.988448 -2.3427377 -3.6249003 -1.3418303 5.1105266 -10.025219 -0.2710933 -5.7761827 -3.7847164 0.23313345 -12.591634 -2.509647 6.5519133 0.7062355 7.445194 -5.790892 -5.501563 1.6297563 -5.676917 -2.1300466 5.6442776 6.708843 5.8293586 -5.2748485 14.202915 -2.2787693 6.828502 -3.1090317 -7.7291164 -1.0260173 -2.9808655 -9.415536 -0.42970437 -2.9548223 4.738721 -0.8216862 8.186489 7.170117 4.1056833 5.612374 5.155572 4.831984 -6.773464 2.6122737 -0.6500463 0.07750012 -3.26965 -1.9407232 -11.382772 2.238782 12.568742 5.685392 0.36225402 0.35003677 -1.8601584 3.5240912 -0.7474429 -0.6998713 -1.0477988 -4.673005 6.043939 -2.8274937 0.14783229 -1.728889 6.506229 1.4308532 2.08556 -7.3425565 -2.1250677 0.5836553 6.6088777 2.9257665 -0.74630564 4.7086673 4.7437816 13.302064 -5.808118 2.587142 5.8066726 4.554404 -0.92448145 1.3476106 -0.3828553 1.9185529 -0.1976307 5.342213 7.0201426 5.890512 4.1366234 -5.375721 -1.5404685 -8.6572485 4.4313107 1.0297909 2.464408 2.9155583 8.63394 -4.1676793 4.5694823 -7.933929 -1.8984377 2.1380346 -0.94518757 -2.4477339 4.3666587 5.9394784 8.661163 10.953761 4.0768247 -8.076722 -1.3099912 3.5345182 -13.648823 7.03426 10.807174 1.3465228 6.2917557 11.062303 -6.028575 -4.3984613 5.081891 8.025024 -1.9224184 3.7809632 3.5520954 14.314722 -0.19782576 -7.981175 0.8467636 -0.20417379 5.0194807 12.385994 -15.731644 -4.9229093 11.214214 -8.241728 2.4081767 3.980066 0.4720266 -7.2912474 3.003368 -5.345655 4.1308603 7.4293885 11.35391 15.507221 -1.128636 -10.673694 1.5785334 -6.000166 -7.653373 7.84448 1.0681752 8.167713 8.586113 -5.347233 8.123591 4.930258 9.277605 -0.97768265 0.33012572 -3.150241 -0.42626196 14.481907 6.501835 -12.571794 -13.314683 0.85756004 0.8861941 -5.918 2.0633962 7.211525 4.3382025 -1.4847002 1.4766033 5.435006 8.816114 2.533924 12.985632 -2.9800467 0.16851658 -0.45810032 1.0987636 1.7086258 7.419641 4.711224 1.746593 -6.7800922 -1.2769481 3.6379192 4.66068 2.2084832 -7.8044896 0.38112015 0.43155742 -0.2130219 1.8924799 -3.6329865 -1.0085045 5.1294737 -8.861159 -0.52593076 -0.22117276 -7.3933854 -1.968471 9.736802 -4.0513268 -3.290354 6.064865 -4.897434 6.0623307 -18.693933 1.7833744 -5.0426335 1.9558543 -6.673108 7.1366835 0.80288434 2.5727932 -5.4176307 -5.537221 1.2239243 0.5061387 11.931092 0.7833104 -5.617568 0.37089485 -0.58884895 -3.1207244 3.9601603 -3.0118146 5.1646194 3.396137 1.8925536 -2.396615 -3.647823 7.558354 6.3777356 -0.3801498 -1.5493205 1.3820703 1.5727698 -3.9979641 6.08917 -8.341284 -6.563351 -3.3421865 1.659742 -6.42826 0.40326947 -4.7416215 5.9761367 -0.4970343 0.41903898 -6.640874 7.8490515 -3.9924512 -4.481302 -3.4833505 0.77341175 2.2702858 2.722955 12.340244 -4.689639 -5.798408 7.396086 -3.4404879 -5.279894 -1.1681083 -2.8651733 -2.4236486 9.755445 3.2710516 1.7907101 -1.0044401 7.03388 5.3401275 8.734506 2.0778894 7.9974027 -1.0261207 3.897926 -9.018882 4.800812 -1.08836 4.974996 6.0579715	1-monostearoylglycerol is a 1-monoglyceride that has stearoyl as the acyl group. It has a role as an algal metabolite and a Caenorhabditis elegans metabolite.
5280448	-2.574731 3.1852136 -1.7305908 -2.90218 0.54160184 -7.981479 -6.6509476 2.6730917 -1.697819 1.6948957 7.206204 -8.176767 0.47533506 11.22798 6.586683 -1.3333708 4.8867073 0.96559405 -10.995367 5.119582 -3.6423168 -4.9990835 0.40135965 -5.9808087 1.8205312 -0.9660073 -1.5956897 7.764899 -2.8075464 -2.685353 -0.057035565 -0.39600575 4.4200306 3.1933694 0.4769654 3.9230614 0.54929143 2.4252653 0.5483393 -1.7178982 -0.7302879 2.8187156 0.3107887 -7.024907 2.9480982 -4.0646305 8.162839 -4.5850043 1.2247835 5.967104 6.344176 -0.33353573 3.4631567 4.0612235 -2.250033 1.4935684 -5.600973 -5.569209 -3.9208798 -0.63626 -3.1299908 -1.6780399 -2.9082465 1.4976662 -1.0151818 -0.2420769 0.7923783 1.3672501 -1.3247926 4.786093 2.081697 -0.531496 0.09487082 1.6662594 -2.3606017 -4.054186 -6.7643085 10.511134 7.6296353 7.941358 1.3174105 -4.855004 0.5690208 -0.4132635 0.6720905 -0.6383983 -0.31595367 -2.9645 9.690149 -4.0025606 -2.2612877 -7.4262185 -0.58483684 -0.11005078 2.4909003 0.9445398 1.388194 0.47293735 -4.7829623 0.33226272 -2.5056105 -7.38178 -6.834029 -2.804879 5.8139534 1.976446 0.27124476 -6.3949385 2.7179203 -0.9063933 -4.3838596 -2.5146914 -3.8391857 -0.956249 8.070688 -4.5620127 2.354188 -1.1109117 2.0818734 7.0506735 4.025246 -0.48586327 -4.9565835 -1.55546 8.419016 -7.0388055 4.7497187 5.7852015 -3.5433846 1.852678 3.655365 1.634422 -6.98103 0.64671445 9.6404705 5.1592894 -2.0972834 -4.497576 1.8379195 7.527476 -3.4638803 -1.7160854 -2.1312 4.977919 9.967568 -6.6614327 -1.0521942 0.26020008 -6.3925796 1.0926666 9.528173 -3.617071 -13.4508705 2.9417496 -3.2935908 2.085606 5.4155087 0.36958343 0.35247272 -8.790706 -2.376631 -0.01985495 -2.2786925 -3.559732 9.242254 -2.9571922 10.431612 4.5817475 -2.7105236 -4.41626 0.44017273 1.2839837 6.462324 -2.226913 2.2483509 -2.263715 4.0375957 0.78427106 -4.735601 2.6659799 5.668959 -1.7618233 -8.121199 -3.3879547 3.5786154 -1.5135419 -5.966873 3.4908328 -1.1992043 0.91072065 5.4342237 -2.8475802 0.91033006 0.104673624 -6.5817885 -1.9328053 4.509845 -1.9040927 -2.2397623 -1.9378151 1.4827777 -8.959886 2.0642254 3.3099377 -0.22170335 0.97863704 -1.5065364 -1.5323863 5.814366 2.369705 -1.9499788 6.7595787 0.93799 0.025005877 4.796034 1.5496677 -1.4282236 4.3968515 -1.6134856 -3.9635174 2.4710352 -8.903462 -6.2446194 -3.2187386 -6.001136 -0.68901235 8.635153 -2.9097311 1.673951 -5.0718403 2.935092 9.535349 2.9364986 -2.980624 -4.4734707 -0.3795608 -3.026459 1.6202325 0.79701406 -2.6518285 0.6263095 -6.0833907 -5.233841 0.27632737 1.0666589 -2.679908 3.8430781 -0.30404893 -3.8649867 1.7346883 1.1580374 5.613733 4.1286354 -0.30629513 -4.0881996 -0.6042234 2.5549042 -5.2327604 1.2391586 -7.10077 -1.3412315 -5.1612844 -5.521597 6.1059766 -7.6934657 -0.4412636 -2.464432 0.87282085 -0.27813455 5.673856 3.3090239 -2.7755466 -0.016437016 9.352283 10.684211 -2.842746 4.2113924 5.3506107 1.9698284 -0.49778983 -8.843778 -7.3459706 -5.25316 7.7832856 4.9242463 -4.827588 4.041459 -0.16593346 7.558703 1.3933299 0.479374 1.7033975 7.733232 -2.3861356 2.56234 -4.630628 2.1189835 -1.8538067 1.3816909 5.4716916	Calycosin is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at the 3' position and a methoxy group at the 4' position. It has a role as a metabolite and an antioxidant. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from an isoflavone. It is a conjugate acid of a calycosin(1-).
4308451	1.0842347 2.7032342 1.323458 -6.1178927 1.41813 -3.9435837 -1.1213983 5.182132 -4.081245 2.918421 2.9665592 -7.359723 -0.0994801 -2.7982142 -1.6305234 -3.8186233 -1.2406207 4.2088594 -7.1009245 -0.11431958 -4.402308 -3.3369665 -0.6221478 -11.576354 -1.6052469 7.0085583 0.64972824 6.5944314 -4.8679075 -4.3887587 0.46007097 -3.8652017 0.34165812 5.1764627 5.13118 5.0228896 -4.952636 12.586866 -1.9938049 6.5801573 -2.936666 -7.1556616 -0.019157305 -1.109174 -8.689075 0.21474293 -2.3496337 3.2381954 -0.6088503 6.0500445 4.9110494 3.0722363 4.6293273 4.9874525 3.5120964 -5.9137697 1.2153823 -1.0457581 1.2874094 -2.8033798 -1.7192312 -8.839204 1.1430625 9.811662 4.455136 -0.06662047 -0.86813813 -0.77545863 2.257623 -2.0162888 0.23619765 -1.2332606 -3.0368395 5.0829477 -1.8297195 -0.9186545 -0.3617383 4.987319 0.74699646 0.67866516 -5.539047 -2.7690806 0.011921046 5.116446 2.1308155 -0.114471465 2.2580314 3.109709 9.391277 -4.654228 1.6248337 5.781966 4.957924 -0.70933497 0.9279825 -1.5943077 0.8361865 -0.5531946 3.508417 6.441767 4.277807 3.9378283 -4.84661 -0.920261 -7.267549 4.6576576 1.2797672 2.3649008 3.6721752 7.1373954 -3.7566009 5.621157 -6.1775174 -1.8108609 1.2919344 -1.824309 -0.42140496 3.2942593 3.8812335 8.775116 9.02164 3.9425344 -7.1399474 -0.5517831 2.3662665 -10.872243 5.422975 8.067873 0.53121287 4.210895 9.055319 -6.1281652 -3.1678696 2.9409432 5.7138305 -1.690966 4.2994447 2.4873464 12.423231 -0.7594771 -6.571184 1.6827991 0.915943 4.6654563 9.596108 -12.579811 -5.711424 9.499919 -6.9465766 2.0048816 3.8304179 -0.813682 -5.474262 2.45864 -4.8070745 4.005029 6.212801 8.911055 12.677332 -0.046158873 -8.892874 1.5042975 -5.062754 -6.1025224 5.9749675 0.84494245 6.0209074 7.9549656 -3.6016853 6.2511625 3.5067875 6.317355 -0.34483466 0.3363017 -2.2339075 -0.8108161 11.588789 4.5409365 -10.73984 -10.707162 1.1307542 -0.038322806 -4.6604857 1.4982704 6.154981 4.147089 -1.6962419 0.41816467 4.2581882 7.460402 3.3445983 10.279441 -2.6641958 0.056876212 -1.4376811 2.1387813 1.0652456 6.1977077 4.849787 0.9736233 -6.9369564 -0.928229 3.2945073 4.337202 1.1365869 -7.5038924 0.9247241 0.39503613 0.14438412 0.7775917 -2.8614893 0.0102413595 4.095483 -8.4604645 1.3306609 -1.9592276 -7.402372 -1.3505535 7.8992577 -3.4388711 -3.0840235 4.9711413 -4.923238 4.8872743 -14.903361 1.3700821 -4.009968 1.600697 -5.4551063 6.2093563 -0.53877527 1.2886133 -5.444176 -3.0964625 -0.42253038 0.53495085 9.411804 1.1054902 -3.7547452 1.5380719 -0.87951946 -3.4958096 1.8230548 -1.7861236 3.1751728 2.3283257 2.5480008 -2.3826864 -3.8037653 5.5916376 5.93959 -1.2718941 -1.6738292 2.0811398 1.1938509 -2.8077106 5.353149 -7.1633525 -6.397869 -4.164187 0.5013098 -6.0119934 -0.18512161 -3.119274 4.024662 -0.4167079 1.673956 -6.28511 6.1913037 -3.0684683 -5.370019 -2.3354776 2.1376324 2.732189 1.0009385 9.784935 -4.040241 -4.377268 4.7798657 -4.0650105 -5.1534405 -1.1405059 -1.6503057 -3.5817013 7.1864185 1.8218104 1.0375597 0.18136342 6.084442 4.942916 7.127477 1.1795199 4.86371 0.32915506 2.6572988 -6.65794 5.2991586 -0.88154274 5.3125167 5.1899266	17-hydroxymargaric acid is an omega-hydroxy-long-chain fatty acid that is heptadecanoic acid (margaric acid) in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It derives from a heptadecanoic acid.
72551553	12.382406 28.215216 8.368075 -16.17942 6.461472 -30.117786 -10.97598 18.742212 -7.922893 21.694895 31.47863 -23.262693 2.3654945 7.247126 6.8944874 -14.968137 7.7719183 8.6646185 -44.346382 13.344879 -23.983133 -19.851233 -16.234749 -30.442625 -22.832048 16.959808 6.2173476 31.060541 -14.959526 -21.44714 0.27302077 -10.38357 -3.3251035 20.696848 34.963226 17.935472 0.6429851 34.158115 -2.5913453 13.707325 -12.2788315 -15.415545 -6.707299 -9.4051075 -29.179377 3.7839339 6.213518 2.985685 -7.3532386 14.982956 33.576954 7.248613 23.378517 17.566849 23.020405 -15.55033 2.2485974 -0.82272106 -7.9926 -17.360247 5.4051414 -26.660221 8.308506 30.12528 4.802087 0.24407515 9.103756 0.5187891 10.407587 -10.131301 4.392442 2.9478767 -23.594353 12.370268 -3.8221285 7.1037083 -20.082197 18.168022 11.116996 8.574143 -15.946999 -9.847251 2.3648503 21.145342 6.2862654 -3.9013855 13.382346 8.862953 31.636345 -19.332026 -0.33849555 5.596923 17.174274 -1.888512 -9.82111 -1.1628994 13.267867 -0.6630561 9.599236 12.412905 16.775217 12.618744 -17.753447 -2.7896874 -14.784866 5.3255076 0.71038824 1.3024234 14.584262 32.781067 -25.186697 -0.047747485 -26.392103 -7.9376125 15.306931 1.9985695 -12.113356 9.771087 23.502928 25.685661 38.70532 -0.3476642 -24.348976 0.38623375 22.894722 -47.87639 39.641293 34.40421 -7.285778 33.06641 27.995684 -12.458087 -22.219643 21.69534 34.284397 -5.2460465 14.298982 0.88353354 41.776234 16.995306 -7.2793036 -6.0167837 7.8679967 22.69432 39.624313 -42.824013 -9.709773 40.544556 -32.68787 1.5082606 15.350292 -1.1650602 -34.26266 5.0875278 -11.151811 8.607676 19.338596 33.186142 41.66698 -12.831272 -26.254528 9.844598 -23.508835 -18.994589 22.959982 -8.662348 29.678062 25.797558 -22.086634 8.213492 7.9910245 22.918226 9.276659 -3.4382398 0.48598358 -4.5789523 40.19825 13.840358 -12.31085 -17.64602 2.0744119 3.6696177 -12.830181 -3.486227 21.910099 4.707788 -7.9307 -4.4280977 11.978108 11.712304 16.407576 28.99745 0.4132597 -4.372226 -4.9263062 11.54955 8.387874 3.8173797 5.9018297 2.192276 -11.978799 -9.203508 14.602945 17.22825 8.709086 -6.4701357 3.764582 -8.789564 16.133942 9.804867 -3.3480766 5.145824 10.792273 -10.30629 1.8148935 5.823091 -5.708862 -0.8098319 22.319614 -7.577273 -8.222745 4.5766764 -16.19417 11.788647 -41.65985 -4.1382403 -15.098463 -2.874726 -7.3850784 8.334791 3.4334893 15.652827 -8.730326 -14.224321 5.8297405 1.7516897 33.747944 -7.2908497 -11.931889 -9.90365 4.250899 -3.9701567 2.7938077 -11.4294615 14.645647 7.3497972 1.414407 -7.146681 -9.495039 16.136406 25.334385 9.169356 4.317504 3.6031258 2.1347337 0.6939548 17.375761 -25.078117 -17.927582 -11.508726 4.564134 -15.041957 -6.363969 -10.077991 12.208315 -2.1827376 12.722825 -4.411336 22.489151 -9.857881 -8.212302 1.915471 12.603393 2.3906274 19.553446 23.576063 -3.45822 -13.572527 13.283039 -4.3165665 -7.084821 -1.2376646 -14.304004 1.9435443 24.898176 2.5773723 1.7209836 -12.391887 16.779177 5.456918 23.368427 3.863407 21.489782 -7.489771 10.2422695 -21.240091 2.494308 9.848713 7.994344 11.505654	(3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA.
56926295	6.596167 13.689725 -3.1175349 -3.317526 -5.7932734 -14.857979 -8.754283 -1.0725203 8.435265 8.952705 4.826541 -8.821835 -5.381941 21.093172 1.9798828 -1.5975049 14.02837 -4.563084 -21.314093 12.470591 -9.063076 -14.910905 -15.620315 -6.057932 -14.511357 3.5194168 3.3053691 20.59409 -0.270495 -6.8751993 4.0388327 0.80306554 2.2720504 11.256477 20.055824 0.81060654 -1.4128356 6.7687106 -5.767306 -1.4945766 -9.854761 2.8331232 10.354097 -1.4312718 -1.7879827 -7.094708 5.651762 -1.5732805 -2.040743 14.549541 10.583285 -4.883877 9.109069 0.5971696 7.4594584 6.9617333 1.066574 7.017213 -2.1072946 0.18847805 4.6954193 -10.35508 -6.8478065 10.835425 -4.6857796 -2.0014806 4.7676115 9.840837 0.94958717 -6.642138 -1.8213936 6.0856056 -7.0823326 -1.0195241 5.326061 -8.851502 -12.333779 19.433132 6.9772325 8.388025 -7.165783 -6.862706 -0.4858004 8.98042 5.5515666 -8.036065 8.129443 -4.195984 19.70965 -12.003835 1.4184765 -4.2060285 -2.965802 1.9416212 -5.474234 3.4957018 2.8121712 3.3986921 -4.2136984 -1.8442068 5.670373 -13.936441 -17.830439 -0.7017581 13.036253 6.416893 -6.5545797 -4.62182 -5.361188 7.769738 -10.220451 3.6140902 5.828382 -3.6392276 15.95282 -11.572423 -3.6722746 0.88599 12.144018 12.998744 8.615552 4.041812 -10.176925 -5.698843 10.476797 -21.02952 19.191212 7.666624 -11.177883 12.616946 6.2515388 3.4967716 -16.330929 8.150103 24.00004 6.1645327 9.950624 4.8828874 14.909544 17.463573 -10.2039385 0.46002027 0.6409573 8.318047 10.296202 -8.220394 -10.881491 13.3595495 -11.265282 1.5113924 3.161308 -1.6750077 -15.651089 5.283996 3.2572343 -2.069472 15.907287 8.895591 12.083746 -8.781927 -16.100693 4.551183 -10.776192 -6.6427913 -7.1087513 -4.6328716 23.471521 5.729557 -6.8705316 -2.9797752 -0.1202284 8.0847645 7.452341 -1.5096104 -6.1124744 -3.038898 5.3665805 14.914344 -2.7315347 5.559498 -5.334459 5.4650645 -13.67294 -1.934258 4.6325874 -3.8561246 1.0727232 -1.6654828 4.5904446 2.496723 8.925723 9.969972 7.124167 -2.9675403 0.28379944 6.038935 7.1503763 -0.27455398 4.869461 5.402719 4.4662523 -3.6906505 7.6938305 14.672494 6.956637 6.838998 -0.12659219 -3.4137626 2.264044 8.094666 3.8526487 -1.1380137 -5.845274 -6.4911304 -1.000476 8.074869 1.1341548 -3.6077342 0.08389039 -2.4382665 4.3558025 -10.4410095 -4.4083447 6.5622487 -2.9248557 -11.490363 -4.018792 -1.3036007 0.8632579 3.759012 1.1436824 0.66165656 10.208802 -0.80097747 1.3057542 1.7290746 9.002627 2.4303482 -4.9225426 -9.860224 -8.469438 -8.446292 -9.059187 0.5488998 1.5014164 -0.115627095 2.299875 1.6408786 -1.830776 -8.036588 5.8399806 5.2529793 -3.6701806 6.5087996 2.6438034 9.835774 8.367464 -11.939699 -3.1506844 2.5742662 -9.737662 -2.7388656 -4.009027 1.0004731 -8.561159 -4.8069077 5.6565475 -0.6180837 7.7196264 1.4623836 -1.1750771 -0.9142507 -3.613882 9.58842 14.955258 4.160605 0.0022065025 -4.1725774 0.70507234 -4.6499333 -14.050412 -5.8542385 -0.77966917 3.6277547 8.233855 -13.44008 -15.715824 -4.002274 18.996357 6.3884974 1.1468285 -3.166698 22.61653 -1.7224562 -0.33072615 -19.868082 3.316297 -6.23296 2.874555 10.037528	Withalongolide N is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a delta-lactone, a 3alpha-hydroxy steroid, a monosaccharide derivative and a steroid saponin.
6971075	1.9040722 2.7777698 1.2857468 -2.1669822 -0.7970428 -3.3270674 -1.6105475 2.2846627 -0.2769276 2.134178 3.295409 -1.9905661 -0.002891697 -1.1970413 -0.74091995 -2.3430722 -0.9877967 -0.07295169 -1.7339505 1.0583967 -3.2652771 -2.8151624 -1.976597 -2.5582533 -1.7793288 0.9008415 0.63535386 1.347915 -1.3209689 -2.6634254 -2.3683481 -3.0562418 0.3455065 1.7766607 1.035679 1.6664237 -0.56520665 3.5618737 0.32238227 3.622618 -1.9829507 -2.2433534 0.22186053 0.5955902 -1.6431627 2.103329 1.1923903 -0.52294266 -2.591422 -0.10192492 3.4816308 -0.3585426 2.018758 2.9756007 1.862427 -0.7130659 1.53051 -0.7905667 -1.8423635 0.24746984 1.564184 -1.084928 0.08949811 -0.12951033 0.38447714 0.9750564 2.1037931 0.48411524 1.1491827 -0.5687969 1.2348851 -0.5004404 -1.0150769 0.05022286 -1.9343716 -2.2861233 -0.6570077 -0.0398468 2.1606665 -0.06900373 -1.0977535 -3.7815847 -1.847962 0.5007756 1.1293213 -1.618493 -0.9537415 2.8744092 0.35703653 1.2863648 -0.38165706 1.9003423 -0.31375867 0.8149255 -1.9103097 0.8195084 2.1774073 -1.7024479 -0.4114447 0.24961792 0.52209103 0.71735835 -1.3207971 -1.1524963 -3.2907696 -0.21160083 0.09540445 -1.9778155 1.9943354 0.8095343 -2.9893267 0.02999196 -1.244227 0.7548822 0.3640635 0.3927861 -1.3446307 -0.9846294 0.5943213 1.7200837 3.6177201 -0.9543156 -2.168851 -2.9133432 1.0965638 -1.6758294 2.3752413 2.549019 0.036475815 0.48620862 0.55841005 -2.6863353 -1.417584 1.1787806 -0.07991791 0.9433991 1.8556788 -2.2990577 4.3935194 -0.038658485 0.9291533 -0.14563581 -0.13798197 2.6122012 3.4990878 -2.0886798 -0.03477393 3.9771674 -0.051122006 0.28698993 0.57254845 -0.20580992 -1.8611472 -2.1438322 0.641392 0.5197721 2.3194807 1.2332922 1.736885 1.1437384 -3.8668532 1.1565342 -1.6966457 -1.1368524 1.2463665 -2.723202 2.0414238 2.2403052 -3.3823402 0.08207114 1.7617497 1.6440469 0.8780484 -1.0604672 1.5560298 -0.32459244 4.570609 2.4254842 -0.878067 -1.7636812 1.5172381 0.19501242 -2.305645 0.076230705 0.30350748 1.0134901 -2.4014683 1.7472842 0.79443264 1.6092165 2.7878778 4.2709217 -0.8105935 -0.37326208 -4.349225 0.26590115 1.2984254 1.1149291 -0.20080353 -0.82898164 -4.0873523 -1.2658185 1.9710847 3.1037583 -0.39778283 -1.2610983 1.2551241 0.35691565 1.3200989 2.455524 -1.9827057 0.77537966 -0.14146805 0.017613024 1.4796582 -2.0830817 -1.8387188 -1.8806424 0.49119502 0.31430668 0.20291483 0.74704856 -2.116607 0.77757263 -2.4925654 -1.2036071 3.078461 -1.1081662 -1.0074013 -1.1870509 -0.41785297 1.7317697 -0.8173112 -0.27705595 1.797999 0.6967222 1.0939708 0.049830377 0.3860121 0.7182461 2.1425393 -1.0408878 -1.3628004 -0.23548618 1.5950477 -1.0735939 2.215484 1.3165758 -2.0469155 1.3610461 1.6320505 1.9872655 1.1653962 -0.4515286 -1.8115267 -1.3435185 2.7587988 -2.4996977 0.049197115 -3.2074761 2.72192 -1.964019 1.2316842 -0.07648811 0.003952585 0.09806204 -0.08391437 0.42333457 2.7387238 -0.13982613 -0.24413824 1.3426237 4.2977276 3.5404665 3.0425582 0.22237915 2.438411 -0.96762383 -0.22384116 -0.7260346 -2.2072222 -0.42402774 -1.4336101 -1.0604329 3.1501453 -0.48039392 0.57556516 -0.72908974 1.0202475 0.2785002 5.7379084 1.5335184 1.3878355 -1.9463404 2.0408227 -1.2316161 -0.27187878 0.12395023 2.768598 0.8680657	3-nitropropanoate is the conjugate base of 3-nitropropanoic acid; major species at pH 7.3. It is a conjugate base of a 3-nitropropanoic acid. It is a tautomer of a 3-aci-nitropropanoate.
26601202	2.6407928 3.340302 -1.0641379 -1.2669346 -2.5430398 -3.5999014 -3.8980467 -2.1673775 0.49289376 2.058845 2.1394155 -1.1970817 -0.07163705 4.1875067 -0.7842231 1.136807 5.1978064 0.38041055 -3.2210689 4.4650135 -1.2700495 -1.5536098 -2.8160472 -2.2631104 -2.339934 -1.8490889 -0.1769473 6.407941 -1.0261273 -0.7295171 1.0443105 -0.03836903 -0.14746274 3.4135072 3.8900163 -0.71351624 -1.1296476 2.8236616 -1.2007787 -0.43365893 -2.1663191 1.5585909 3.459765 -0.0055600107 0.5962591 -3.8044562 1.5358067 -1.9929346 -0.21414016 2.5779092 4.266541 -2.5993624 2.4864345 0.57279575 0.8058062 2.24647 0.12756544 0.29478693 -2.0450988 -0.11205427 0.176652 -1.9080564 -2.80597 5.7234135 -0.8199693 -0.8073485 0.3565949 1.8160914 1.8195071 0.3761134 -1.6234083 2.7229223 -1.6764222 -0.5458301 1.3787634 -3.185795 -4.3782487 5.933047 2.4733903 4.051454 -2.2260482 -1.6405652 -0.9142 3.7417479 0.97387546 -4.3781357 0.119598955 -2.6964579 6.7672215 -2.8404286 0.7162507 -0.027166769 -1.2608981 2.637017 -2.7636113 2.1954286 -0.88635284 0.089148745 -0.17007343 -1.9255574 0.83057535 -4.8308487 -5.445478 -1.3167081 3.4807928 2.1574013 -2.6953347 -5.0171103 -3.183747 4.310601 -2.6586277 -1.2641064 0.8773611 1.0385132 4.3003483 -2.941267 -0.41986156 0.7292529 2.9954026 1.1825633 1.6362373 0.52635837 -1.9159579 -1.6079051 4.5423384 -6.5737243 6.6853776 0.8046018 -0.62144464 3.4245572 3.28328 0.5356365 -4.7140093 3.1158712 4.962873 1.7831849 3.3441746 2.7193174 2.3041992 4.8565946 -2.242956 -0.18875208 -1.3707048 0.96886533 2.1830368 -1.5196419 -2.0620196 3.30949 -1.9643525 1.4454266 -0.1724292 0.18225767 -3.8248794 0.78412485 1.0219512 -0.75972366 3.0979083 0.8726033 2.7705326 -2.3984108 -5.5911603 0.87300444 -3.1336265 -1.7478011 -2.691505 -3.654274 6.311706 2.9838214 -3.5897627 -0.78347737 -0.60653114 2.3369465 1.5940928 0.9449708 -0.8613837 -1.0240836 0.52971035 4.6110435 -1.4048874 1.0644186 0.32893252 2.6049337 -3.2026453 -0.84594816 1.7946019 -1.9591641 -2.3303902 0.92440647 1.6671331 1.9800712 2.512674 3.055782 2.5341475 -1.2967563 -1.4174464 0.39105725 3.902567 0.09175563 1.0425999 2.5970678 1.2259877 -1.7094653 2.3915946 3.964238 2.4122615 2.9694629 1.103723 1.8116136 0.25900543 4.363369 -0.48753002 -0.61176777 -0.50949264 -2.305529 1.3665951 2.0293846 -0.42832172 -2.5749452 -1.4356003 0.12901463 2.896141 -2.3563356 -0.71643263 0.6897367 -1.684246 -3.1705487 -0.47599608 -0.69546527 -0.90119916 0.55075896 1.8636098 0.7012194 1.8762231 -0.47995615 1.0649387 2.7491267 0.5941171 1.0565717 -1.4317523 -1.2274991 -0.8539785 -2.5286765 -2.2965572 0.6114559 -2.7736917 -2.2969742 1.1119072 2.263895 -2.0066729 -2.4964714 1.4898373 0.7634277 0.03143105 -0.6608505 0.4196476 2.288106 2.7155042 -3.9664638 1.103133 0.4612444 -2.091176 -0.4454252 -2.502163 -1.2464659 -3.2107813 -1.82747 -0.7036754 -0.757956 2.9884932 1.2982819 0.082524166 -2.9164152 0.115433104 4.6970263 4.0509086 -2.476705 -0.21234818 -1.5282922 -1.904299 -3.3139312 -7.246243 -2.7647707 -3.508825 1.5703396 1.3132133 -3.6698167 -1.0210326 -1.3992047 3.9962075 0.32783318 1.6147926 -0.7753836 7.0667963 -0.9019196 -0.09263468 -5.3583255 1.0636382 -2.686669 0.7753826 4.228584	Ecgononium methyl ester(1+) is an organic cation that is the conjugate acid of ecgonone methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ecgonone methyl ester.
56927797	4.371886 12.400857 0.4068208 -0.105981246 1.4123056 -17.03414 0.90654254 7.5815406 11.96658 3.8964672 6.280155 -7.815334 -6.1496615 14.322048 3.255815 -3.0522316 5.518326 -2.109901 -24.07739 11.649598 -10.478468 -14.9961405 -12.009785 -4.256846 -10.278518 2.0128922 -0.8608042 9.888462 -1.691389 -9.152429 0.074428305 -1.218464 2.9621487 9.460827 17.219095 2.2830164 0.37045032 9.476593 -3.4485319 -2.7282856 -8.418703 4.0308647 -0.10796362 -5.1040297 -6.576877 1.5739762 3.9137294 1.6623416 0.930784 7.8523617 12.904534 -6.3185954 8.800489 3.8765671 12.184425 -4.595155 -4.1568513 -0.8617753 -9.389217 -2.2921185 3.593101 -3.5965843 2.3913536 7.222681 -5.058138 0.13750812 2.7720056 5.7842965 3.9635568 -5.9173207 1.8002056 4.848489 -12.50797 3.5410256 -0.07660808 -3.3299487 -16.572607 9.751149 4.2629304 5.4704275 -7.126032 -9.558814 0.0883185 3.3911111 -1.231265 -2.903784 12.327763 3.6375325 8.579666 -6.0510583 -2.6888704 1.3494844 1.9571891 1.0902691 -7.7847466 1.2089024 9.958609 -0.054803997 3.6113155 -3.3936868 6.138909 0.09666687 -13.598318 -1.3784176 8.241442 0.2029045 1.8709439 -4.8423805 1.9214791 9.56433 -10.333245 -0.49386427 0.71650296 -0.27997267 16.051748 -4.5528374 -0.789345 -1.0703528 11.3845 6.01549 12.42341 0.43312544 -18.092722 -3.1996875 8.319531 -19.066198 18.69267 8.414557 -5.0666747 10.939581 4.781402 3.0892181 -15.678714 13.713704 21.620125 3.2516463 12.805398 -0.10295689 13.868256 15.904779 -0.84732056 -3.3655987 -0.1519399 6.454909 20.847168 -5.3564167 -3.33776 19.513145 -12.8258915 0.9834535 10.522134 5.4823694 -18.984991 -1.979498 -1.1387612 4.329906 16.375927 11.23681 12.511658 -6.710047 -11.98954 1.8776723 -16.600428 -1.5443966 4.8584557 -8.691825 22.601439 7.9556756 -13.706742 -2.1398156 7.9227667 9.536498 8.450011 -5.067503 -1.9842598 -3.3768265 14.232423 9.425441 6.240489 2.7949333 -6.2289 3.2751281 -6.7128744 -1.7993466 2.9197185 -5.6625037 0.53676456 -4.005238 2.465559 -2.3894043 7.4925594 8.452005 1.7469306 1.4165707 -5.0375595 5.807467 1.2805338 -3.7545812 -3.4484887 2.457118 -4.1361156 -5.6747117 6.5340214 12.301427 7.6013107 4.606095 -0.2483016 -3.1691473 4.8372145 9.764599 3.8189392 -0.4619647 -6.2594385 2.4178963 -4.968803 5.292633 1.29495 4.4334307 4.578089 -5.255161 -4.5445232 -7.6959777 -3.1910574 4.5034256 -6.426078 -11.475953 -6.690781 -3.68658 2.1378608 -2.0819845 0.114782825 6.38369 2.058224 1.833854 -3.234713 -1.7180898 10.942601 -1.84492 -5.992135 -4.8149424 1.2363455 -5.845136 -5.305398 -3.568655 8.180398 -0.7854325 2.5979347 -2.7879262 -1.7715384 -2.5181222 5.518017 4.900459 -0.012907743 3.9118328 3.4047616 9.266572 -0.04015825 -15.45636 -4.1027956 1.5781947 -4.2719545 -2.1092603 -1.7212352 -0.44612974 1.5262557 -3.953781 3.4380763 1.2672999 4.9319587 -0.6242397 1.9680562 2.7186046 4.3060884 -4.580882 14.551359 7.791359 2.8897007 -9.444355 2.4161 4.191429 2.7947395 -7.9761524 -5.139708 1.7036678 7.4795566 -11.233 -4.8093123 -5.7688956 8.668797 0.9447626 1.8851364 -5.6350036 15.916562 -6.5207667 1.8129275 -11.755261 -5.697852 0.012988925 3.5070257 5.9900026	DTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,6-dideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-3-amino-3,6-dideoxy-alpha-D-glucose.
135398633	2.8274047 15.670324 -0.33618638 1.443105 4.698456 -18.588306 0.52088416 10.292047 11.3042345 4.635758 6.7206035 -10.543248 -4.5240436 13.662505 3.2477195 -3.092521 4.6666307 -1.1937995 -24.112759 11.25141 -10.485406 -11.253947 -14.771297 -4.2042665 -11.252681 1.1891205 -2.6618943 8.469047 -1.047195 -7.095211 0.4697202 2.7489347 4.814564 7.400325 15.553704 2.320784 2.226754 8.359883 1.3420426 -5.8973565 -6.825776 4.7705894 -4.8810477 -5.9761295 -10.563752 1.203242 4.574913 1.2840647 1.3360677 4.28816 12.536252 -4.1814938 6.098815 7.064071 11.24967 -4.588104 -2.3593202 -2.6782506 -9.08619 -7.349672 2.0783374 -4.305129 7.0145674 8.636509 -5.640865 0.85919964 1.4833235 3.5370708 3.7585373 0.77667797 2.1481133 4.234652 -14.502913 3.990959 0.35644186 0.7887491 -12.792133 10.6767845 3.467731 4.2008967 -2.9114447 -8.076237 0.26881325 3.8696458 -3.0589092 -0.2515637 11.614695 3.9842427 8.18943 -8.149678 -3.593208 -3.270257 4.2099323 -0.65056324 -5.7666802 0.024807543 10.086707 -2.4312248 4.2410235 -0.9773139 6.5258303 3.7998164 -12.732199 -0.8212168 4.100131 -2.2150927 4.955941 0.39537087 4.2743444 11.178515 -10.13745 -2.2050784 -2.646919 -2.3145387 14.536228 -3.216378 -0.94353217 -0.7135705 11.171457 7.156403 11.465336 0.061530422 -22.416613 -0.28877386 7.739545 -12.035733 19.599152 8.297681 -3.4868839 12.576336 4.980896 3.856731 -13.967484 11.968701 23.090384 1.4317217 11.0708885 0.1305862 15.601265 13.664649 1.1039426 -3.6062617 1.8332667 9.305612 18.24011 -7.3223057 -4.530601 18.964235 -15.221784 2.5935209 12.879209 2.7075772 -21.59639 -0.11771216 -3.322556 5.4490056 16.941126 12.263967 12.482692 -8.025395 -6.2622986 0.119636916 -18.646212 -3.035654 4.2658086 -10.082141 24.198456 5.3611484 -7.3870163 -3.7020698 5.827029 4.7398586 11.46011 -7.1910973 0.0035432205 -3.1856728 13.232596 3.3095596 6.955285 4.826144 -5.382792 -0.83702147 -3.1435232 -3.7657816 9.500257 -3.2398608 2.3610752 -4.538292 1.25847 -6.7835994 11.369128 5.6416826 3.0995533 -2.1578345 -4.946341 6.710916 1.8310707 -5.6163607 -5.593945 -1.5972542 -3.6099558 -7.057093 9.314631 10.683327 6.5597095 5.249504 0.053944945 -4.4352307 7.959873 9.660875 4.4302115 3.8637505 -2.407418 6.5124636 -0.6475241 7.577175 1.3137457 7.3042984 6.3268094 -3.0076149 -5.1996317 -14.136891 -4.016198 4.2558036 -6.521116 -10.611542 -4.658957 -3.8580496 3.6217241 -4.471449 -1.2278444 7.191634 -0.8135881 1.2005876 -4.4704404 -1.0936435 11.017136 -2.9870777 -2.8225594 -4.5126867 1.9166797 -5.5138273 -4.076802 -2.4365022 8.011102 -2.0153203 0.17000914 -5.497281 1.1064073 -2.6512508 6.653388 4.250817 3.0887115 2.85609 1.7787411 8.7958 -1.9540663 -15.4205065 -4.542367 -0.21517842 -4.7101336 -4.1676145 -2.696705 2.010899 2.0386307 -3.6012585 4.242667 0.8050918 1.5217242 -1.7133086 1.2712069 6.257742 6.0834694 -6.8111043 14.745801 6.920182 1.5610043 -10.674334 0.23221074 2.5902681 4.778341 -8.111562 -5.017621 -0.2323038 5.1187077 -11.159378 -0.7023287 -5.7864695 4.5223007 -4.272686 2.544131 -6.0669823 10.164345 -5.438587 1.5047147 -7.5884075 -5.314014 2.8490908 2.6591735 5.0920835	GTP is a guanosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It has a role as an Escherichia coli metabolite, a mouse metabolite and an uncoupling protein inhibitor. It is a conjugate acid of a GTP(3-).
10888489	2.8082745 4.335286 -1.165344 -2.1958206 0.45972306 -1.0887172 -5.998711 0.77306366 -2.573371 2.822173 3.4524088 -2.3065324 0.5007023 4.6084704 0.7143304 0.56444556 1.9874879 0.8063778 -1.3940438 2.4520888 -2.7816827 0.8966577 -3.3715963 -2.670658 -1.737437 0.55446714 -1.378159 6.28178 -1.5986513 -1.2419384 0.63462555 -0.06795871 0.4310643 1.7684141 1.4466057 -0.8937408 1.8026094 1.1194841 -0.23302476 -1.6129466 -3.6321616 1.2972558 3.9513135 0.5623666 -0.6902555 -2.9171143 4.568839 -4.4557242 -1.2235274 -0.8571068 3.5063486 -1.8266842 2.8194551 -0.09337527 -0.44402435 1.234052 -1.3748782 0.61078537 -3.0490417 -0.042105123 1.7464435 -2.2951508 -1.6177866 4.3726296 1.144676 0.9161582 -1.1530017 -0.9410456 0.59377193 0.13414343 -2.0060208 1.6337258 -0.42212683 -0.9240634 0.3289982 -0.78643316 -3.7876465 4.532527 3.691369 2.1690912 0.8307674 -0.61318946 0.72569 1.2083606 -1.3385592 -2.1735156 2.2255013 -2.3915625 8.031893 -1.8808903 -1.6591656 -3.3096135 -1.7617755 1.1168993 -2.978424 1.8311951 -0.41635412 0.4879113 -1.5636392 -0.18879476 -0.07802139 -3.777093 -3.974357 -0.9153675 1.0517043 2.2769592 -2.417361 -4.602986 -0.42247504 2.5763648 -2.357605 -0.41573268 0.62500954 -1.2095673 4.0273714 -2.3652952 -0.0056300014 0.5096272 2.947516 2.2243664 0.9977936 -0.46776706 -2.4932413 -1.0310314 5.2545776 -5.7163186 4.991744 1.9768149 1.552005 2.680119 0.73479 0.3327018 -4.7320814 1.729193 3.991294 2.7119348 2.1197946 -1.7263887 0.9204554 2.9849188 -0.6434605 1.3411344 0.9376597 1.7055242 2.3315296 -3.7668703 -0.59874344 3.0949106 -3.7815702 1.2832519 1.9992425 -1.7156065 -4.1060357 -0.72534436 0.92429405 -1.2403302 0.30390498 0.10336326 1.36165 -3.3033876 -1.5596722 0.9776807 -4.536304 -1.9028797 -1.7721994 -3.0137713 5.6665993 1.4912285 -1.658755 -1.9682624 -0.8260047 -1.4087952 4.1518435 0.483445 0.18901376 -1.6514697 -0.77813804 1.5381352 -1.7215916 1.7276987 0.9699288 2.7236543 -3.512761 -2.640168 2.8683877 -0.26241556 -1.9914273 0.7749483 -1.5957661 1.3936278 6.1075897 1.2322731 1.5437355 -1.2679528 -3.1685264 -2.424099 1.1893407 -0.91256803 0.18816656 1.0374317 3.3433106 -4.27912 2.4161139 4.178445 1.9229246 3.2417634 0.4893317 0.808385 3.1090758 5.3160663 -0.9701702 0.62912405 0.07454346 0.8489965 1.0336336 1.3517253 -0.081403896 -1.4161856 -1.1165458 0.1479996 3.874837 -6.178912 -3.2909586 -2.596079 -1.6566283 -3.0671468 2.9796095 -3.3490207 0.814214 -0.60031754 -0.12900835 3.1337245 3.709201 -0.84431964 0.9037649 3.3475316 -1.7400956 1.2312796 0.6377514 -0.5940572 -1.122446 -4.680283 -4.216514 0.5459134 -1.9208833 -0.46789694 4.0562067 2.6213758 -2.2020237 -1.0815886 0.7779826 3.8455493 2.9133544 -1.8913643 -2.049454 2.9154336 3.6495109 -4.2315125 -0.5036331 -2.675336 -2.74521 1.3578233 -2.097822 0.9056017 -4.026623 -1.9836483 -3.5328155 -0.79541016 2.346781 3.8157167 0.30440956 -1.7160058 2.592435 5.726969 6.15519 -4.8697577 0.64181465 -0.059341572 -2.7963781 -1.730956 -5.099092 -4.723248 -4.5527563 2.551175 1.4722385 -3.5567653 1.0134867 -3.2408044 1.1496236 -0.57938063 2.5150762 1.5374748 3.8153608 0.1084326 1.9766824 -4.520926 0.41378057 -0.6092539 -0.43084925 2.920507	Cis-(S)-nicotine N(1')-oxide is an (S)-nicotine N(1')-oxide in which the N(1')-methyl group is on the same side of the pyrrolidine ring as the pyridine substituent. The major species at pH 7.3.
442397	-0.85293657 4.0659485 -1.9969904 -2.0942883 1.1924 -8.767084 -3.9661512 1.8692935 -0.8868446 2.0420625 5.0580873 -5.8757377 0.68051165 8.95028 5.957272 1.6212571 4.3784323 0.11471325 -10.038601 4.8685665 -3.985803 -6.1284375 -0.77386945 -5.3041306 1.0535288 1.1864893 0.38395968 8.091256 -1.3819206 -1.0944079 0.8811768 -2.0820544 4.462666 4.1135526 1.2736957 2.0378792 1.4364387 2.0035908 -1.213652 -2.698116 -4.016674 2.1948571 2.0305455 -4.460863 1.6760683 -3.4970133 7.081955 -3.419337 0.9090881 7.193671 4.9010158 -0.61331147 3.6419075 1.920868 -0.5663417 2.6001043 -6.42734 -1.5959333 -2.299726 -0.7599856 -1.9673337 -1.768948 -1.9536273 2.1516182 -0.326838 -2.6228306 1.1402733 1.9822083 -1.8749543 1.7438717 2.667801 1.0431484 0.24709342 1.2955978 -0.022548497 -4.650806 -6.820108 8.98554 7.4619923 4.7300305 1.8482077 -3.9749703 -0.14936526 -0.76785046 0.84031373 -2.7224188 0.42447153 -3.6271212 9.119191 -3.5668757 0.25998244 -6.320173 -1.3829089 0.38516128 0.87613505 1.6673331 1.1029295 0.88205224 -5.5663204 -1.0428966 0.6785675 -6.6753874 -7.7235756 -1.7438178 7.0727906 2.378176 -2.3613312 -3.5812175 2.249618 -0.9588345 -4.46028 -2.213549 -0.45773512 -0.7939144 8.590733 -5.47486 1.5821161 -1.0325837 2.6369562 6.0575686 3.364532 0.5974664 -5.3548183 -2.354729 8.189305 -7.5655417 4.3437433 5.849319 -4.3871646 2.760669 1.6401246 1.7826086 -8.011528 -0.37021548 9.948396 5.6619277 -0.8798592 -3.1563573 3.2972274 6.7785006 -2.8054848 -1.0738727 0.2770419 4.344617 8.893585 -6.1605506 -2.2506456 1.3169123 -6.9496565 2.105327 7.6378784 -2.8655744 -12.018543 2.468044 -2.6584342 2.0637765 7.14142 0.43480247 -0.2416529 -7.46101 -3.8209176 -0.16669536 -1.8606299 -3.223025 5.096713 -2.1516776 11.295094 4.0560575 -3.1742635 -5.668781 -1.1394987 2.151159 6.261317 -1.9914198 1.6456869 -1.219701 3.1403701 1.8261667 -4.0620546 4.505491 3.4653432 -1.3523266 -9.424822 -2.73579 3.7220306 -1.6899852 -3.358345 -0.467376 -0.9082449 1.8324529 4.3710785 -0.8534704 0.9767419 0.5156146 -6.4550343 0.68904656 4.8936925 -1.6110305 -1.0402231 -0.50601053 3.5843637 -8.160981 3.493359 3.7311676 1.4071766 -0.510167 -1.4717615 -2.2882328 4.5256834 2.7518187 -0.35213995 4.6973786 -0.45962974 -2.4148688 2.672917 2.2307146 -0.6760992 2.221551 -0.85505015 -4.5383263 3.4551322 -8.075768 -4.975312 -0.6543082 -5.374727 -3.319734 3.3790221 -1.5993571 0.6991451 -3.372744 5.435021 6.8935833 3.614505 -0.4446603 -3.8136594 0.00081924815 -1.94828 1.9937719 -0.9553698 -4.11314 -0.440502 -5.865522 -4.998952 1.0260587 2.053601 -1.5226007 1.1646054 -0.41633373 -2.1312523 0.46151397 2.0623624 7.632753 1.176868 2.376948 -2.4470818 -0.012852281 2.953964 -6.4858856 -1.1207254 -3.3403356 -1.8423885 -4.020699 -3.9682965 2.5886886 -7.9920106 -0.9441898 0.23739892 0.5525896 1.6862257 4.5692463 2.5222943 -2.3117845 -0.6443732 8.082281 8.365755 -2.1492476 3.9014657 3.9847069 1.5786363 0.30838585 -8.425375 -6.273014 -3.983104 5.6740775 5.631298 -6.607127 1.033387 -1.4127258 7.9099064 1.9584129 -0.18201005 -0.5318064 8.139239 -1.0972451 1.2128407 -6.602337 3.3496637 -4.4465938 2.7807875 4.046805	Fisetinidol is a tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3' and 4'. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a plant metabolite. It is a tetrahydroxyflavan and a catechin. It derives from a hydride of a (2S)-flavan.
84878	-0.107325315 -0.04814437 -0.19815104 0.3253967 -0.3844475 0.49897212 0.012640089 -0.28182894 0.061536416 0.064486206 0.13879384 -0.050989255 0.37883294 -0.18928702 -0.08440475 -0.39800453 0.22932936 -0.080793165 -0.74901044 0.3669071 0.18155591 0.340748 -0.31272578 -0.14516743 -0.4828535 -0.0053477436 -0.33654973 0.13943274 0.13033527 -0.58320564 -0.07039346 -0.029337157 0.15790136 0.4148359 0.6404877 -0.507272 0.16476253 0.061077014 0.75514305 -0.38748604 -0.11866918 -0.25604066 -0.13358648 -0.13973457 -0.42907912 -0.1169411 0.38673723 -0.3473778 -0.40746838 -0.3435068 0.63063675 0.04866694 0.015949119 0.25697237 -0.117259905 0.17131585 -0.021968123 -0.17029333 -0.014415268 -0.3022306 -0.12436416 -0.08943436 -0.0064948313 0.49108976 -0.1493436 0.40043354 0.14254324 -0.00585879 -0.1447323 0.32159692 -0.08120279 0.43093845 -0.46288118 -0.234172 -0.685961 0.354434 -0.20180249 -0.058062807 0.15548897 0.56128085 -0.06495549 0.059894215 -0.24913344 0.99533767 -0.28795046 -0.34395105 0.15790036 -0.27238938 0.48887414 0.20625183 -0.2722302 -0.736173 -0.17478016 -0.10275723 0.07221706 -0.024627 0.51783556 -0.42145592 -0.17365588 0.31886572 0.76297253 0.052385293 0.02723395 0.11213812 -0.1886105 0.1439316 0.49890074 0.2601424 -0.23367515 0.49100408 0.056678716 0.25596863 0.062901035 -0.27997565 -0.016754396 0.28820205 -0.0576678 -0.039947733 0.13508469 0.22771332 -0.12268244 -0.501828 -0.051978 0.20705283 -0.17187381 -0.22992823 0.41678768 0.14372137 0.098279074 0.22443359 0.22708341 -0.615969 -0.3431336 0.09839329 0.28125232 -0.26767716 0.1193835 -0.28531682 0.24327604 0.0048841387 -0.0011226498 0.47081652 0.6535599 0.07373463 0.367272 -0.2718119 -0.831041 0.5001764 -0.3723103 -0.054017656 -0.020919241 -0.18110463 0.14144562 0.24946834 0.0068187565 0.32308495 -0.0953233 0.35614556 -0.43085468 0.15377966 0.2782374 -0.021219186 0.069248244 0.5193527 -0.0039020777 -0.71307796 0.73815966 0.40913373 0.09264663 -0.026542604 -0.4942607 -0.15181918 0.27079487 -0.28526026 0.4012168 -0.2953614 0.3726991 -0.2502265 -0.33082262 -0.36880082 0.098585516 0.07242608 0.31921682 -0.36147237 0.066253096 0.30626687 -0.7311156 0.17827792 0.2968701 0.121662 0.82854795 0.39473855 -0.2960907 -0.23902693 0.16154099 -0.008092746 0.34531233 0.13950726 0.7541373 -0.015558399 0.3807 -0.056856252 0.4750098 0.06221042 0.047710557 -0.37930173 -0.17974222 -0.16577649 -0.029577792 0.1571568 -0.20333216 0.6797633 0.19227356 -0.1032636 0.85221905 0.35510314 -0.46893656 0.86806774 0.40436012 0.6964041 0.6635352 -0.547816 0.17339784 -0.23165348 -0.45018083 0.25313893 -0.2356489 -0.49860436 0.2541307 0.50358236 0.09897225 0.8501332 -0.08522666 0.20114326 0.057446793 0.22893828 -0.34229657 0.3722942 0.0057591274 0.008674376 0.5252789 -0.7958902 -0.22117105 0.1666396 -0.37371787 -0.18600345 0.36262742 -0.2349399 -0.72095203 -0.012872815 -0.08013355 0.05812622 1.1337346 0.46332848 0.12317102 0.40201947 0.0670958 -0.6553547 0.24013132 -0.324396 -0.29574803 0.15499605 -0.32406533 -0.33532664 0.25029242 -0.43831617 0.43353 0.119600415 0.5268024 -0.2945379 -0.16137202 0.05098147 0.18210381 0.89313924 0.66487545 -0.510552 0.3392002 0.8860178 -0.09894636 -0.40665877 -0.2320061 -0.66637105 -1.0250676 0.12294093 0.53548276 -0.19974588 -0.44386366 0.009851903 -0.14224303 0.1692121 0.5972426 0.10080424 0.28043216 -0.14623803 0.2856515 -0.29310274 -0.08607885 0.48774505 0.4893081 0.037659958	Oxidonitrogen(1+) is a monovalent inorganic cation resulting from the removal of the unpaired electron from nitric oxide. It is a nitrogen oxide and a monovalent inorganic cation.
896	-3.2885997 2.492916 -0.25844562 -1.6532981 1.6804127 -4.892819 -3.2928116 1.4090102 -1.5158159 1.5065931 3.678114 -3.9736707 2.3287344 5.2891927 3.9842877 -1.5163624 2.294399 0.74919915 -7.181365 4.4556513 -3.3717291 -3.547334 -0.5383173 -6.0363746 -1.0310712 0.089989305 1.1494856 5.9779334 -2.878485 -3.0585208 -0.9137492 -1.3834625 2.512712 2.8621142 0.98628974 3.9194608 0.6742792 4.2097955 -0.27519116 1.6123295 -0.41626212 1.4001838 -0.057864785 -3.4251246 -0.828653 -2.7058122 4.255078 -1.1496851 0.40153128 3.9150841 3.9046774 -0.114975005 3.2689426 2.8367863 0.73612463 -2.146935 -1.035461 -2.7993002 -2.6133676 -1.7863021 -2.2347639 0.056032605 -0.020183116 1.6227918 -1.3386769 0.59469664 -0.5943136 -0.26959407 0.3659353 1.2928104 0.4856027 2.0489812 -2.5443923 0.6236251 -1.5980574 -0.90399003 -5.2683578 3.4506223 4.0623984 5.795514 -0.65391713 -2.3312318 -0.6584478 1.2703813 0.19917423 -0.71888024 0.89191735 -1.6355844 5.3162355 -1.2989032 -1.9042743 -0.11936501 0.4314062 1.9355881 1.2095201 0.31553113 1.1224966 -0.19841452 -3.51283 -0.41787994 -0.8085381 -1.820313 -4.5510874 -2.3008828 2.1949308 0.50043625 1.3486607 -5.37968 0.654122 3.9388058 -1.8429834 -3.8189886 -4.8688083 -0.7207018 5.3102784 -3.8302443 3.8889365 1.6407143 0.8957541 5.5465584 2.8559713 -0.4735787 -3.503269 -0.1793883 5.390602 -6.441782 5.0001125 3.7999854 -0.38159925 4.4046574 5.8282294 0.0042832773 -6.779043 3.0775034 6.418982 2.02197 -1.8520586 -3.1519732 5.548792 6.7780676 -3.6830752 -0.81491256 -0.6147772 3.9129221 7.3346567 -7.056912 -0.8917833 1.5502887 -6.039689 2.8800623 4.572512 -0.7275287 -8.879546 2.0527132 -1.1701719 -0.053893328 5.3207593 0.85342705 4.1206245 -6.014089 -3.7873719 0.90895164 -2.290228 -4.4828115 5.7204227 -4.126756 4.842511 4.164522 -3.6553135 -0.7848081 -0.67377627 1.6397628 3.4826632 -0.83721584 2.1766315 -3.0193622 3.9937599 3.1884348 -4.116595 -3.0084002 6.3532457 -0.8793401 -3.0345151 -0.7697858 4.748 -1.1383445 -4.9932375 2.625071 -0.35345125 0.6040103 5.8725367 0.45464104 0.16483565 -1.0459994 -3.3956165 0.2773561 2.9989038 -0.6127552 -0.17633645 -1.4764692 0.122838035 -6.452631 2.6922054 1.8072834 -1.6498401 0.47407523 0.5122676 0.38287717 3.9435534 3.059132 -1.9472773 4.7619443 1.3517826 -1.7423285 4.2423005 1.4546465 -3.0184634 2.411452 -0.15306756 -1.6590554 1.9140668 -2.0709882 -4.7741375 -0.5245035 -5.9410763 0.5320112 2.6114833 -0.5236407 1.1314651 -1.8770176 -0.15606114 4.608589 -0.63543475 -3.4335256 -0.6773039 0.7261045 0.47631946 -0.046158656 0.5140769 0.17707758 2.800621 -1.9378281 -1.3335543 -1.669922 0.5184081 -2.1035256 2.6729338 0.03995358 -1.9561648 2.651549 2.3017237 3.0948772 2.66034 0.056756847 -4.8662896 -0.5144347 2.9551196 -5.2399755 1.2812312 -3.9515991 -0.4015777 -3.8099504 -4.607398 1.5115664 -4.137975 0.31769392 0.37370867 1.9924036 1.9049469 0.41537598 0.68607754 -1.3605428 1.608154 6.910211 7.3276553 -2.8512607 2.3854718 2.2774289 1.0655205 -1.1657974 -4.971674 -4.313844 -4.590132 3.9316435 4.3386497 -3.8066576 3.1245773 0.34653586 4.7682104 -1.6535726 3.9017746 0.91995597 5.7530975 -2.1258283 1.3960942 -3.253504 0.29662412 0.31398642 2.6884017 3.8267374	Melatonin is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(5-methoxy-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans. It has a role as a hormone, an anticonvulsant, an immunological adjuvant, a radical scavenger, a central nervous system depressant, a human metabolite and a mouse metabolite. It is a member of acetamides and a member of tryptamines. It derives from a tryptamine.
90659814	4.293339 11.390751 6.5156913 -15.518606 5.006727 -17.454216 -5.388698 10.966567 -6.971402 8.530688 11.11808 -18.749733 -1.1409165 -3.5367506 -1.3755627 -9.124305 -1.2788281 8.079427 -27.76956 2.686447 -13.341029 -13.595926 -3.9254518 -28.752926 -9.047722 17.77305 2.7298033 18.11291 -11.005198 -13.611022 3.517239 -10.637175 -0.7889327 15.450514 21.430922 12.622114 -12.541587 31.641815 -4.471123 14.780688 -8.900158 -19.12006 -2.2286983 -3.2241707 -20.833124 0.44608068 -5.8686886 10.002722 -2.1493104 22.276146 16.744186 7.3487425 16.280663 10.935265 15.781685 -14.613266 2.4276886 2.1542988 0.7142867 -7.426213 -2.3306954 -25.166975 3.7570634 27.408138 10.590998 0.8831277 0.06262706 -1.6005349 5.0595365 -8.476977 -0.23137398 -2.3191473 -12.206949 13.714866 -4.431891 -0.68754834 -7.8982596 16.460426 1.9013608 3.5419042 -17.81184 -6.4887004 0.071175545 16.21057 6.6217475 -2.0789905 11.349572 7.1688747 27.741833 -13.89045 5.3786397 12.194706 11.915513 -2.3834903 1.9654479 -3.724101 5.2884398 2.015984 10.13445 15.016076 14.315125 10.269518 -15.52523 -1.6792367 -12.658577 12.042169 2.5590682 5.801565 8.480666 19.698969 -12.94588 13.365037 -14.708219 -5.15394 8.895972 -6.569851 -6.799904 10.7466955 16.967007 23.054749 27.893719 9.686368 -18.250706 -2.0935194 10.764871 -37.734695 19.982328 25.946281 -3.8157501 16.392681 23.100874 -12.379026 -11.70128 14.481876 22.503004 -4.9376407 10.971319 3.9080021 32.868362 3.1360638 -17.084677 2.5330303 4.46924 11.773202 31.064692 -33.357525 -13.633067 28.056862 -22.621403 3.2456222 10.129123 0.6880919 -17.26235 8.387892 -11.250075 9.838654 18.1482 24.582157 37.571903 -3.544102 -27.28822 5.406647 -14.60069 -15.951629 18.775846 2.545828 22.825045 21.221432 -12.321665 15.431897 10.844509 22.490871 -0.04065023 -0.20187981 -6.4895716 -0.7509593 32.99341 15.737028 -27.531242 -27.963255 -2.1181822 4.16396 -13.372955 4.0108824 16.089985 8.214043 -1.6829948 -3.1061726 12.6002 18.504087 7.3363237 27.771032 -6.202981 0.3304413 -0.21647081 7.048445 2.0844786 15.019283 12.1214075 3.789421 -12.258037 -1.6821388 9.522326 11.495846 5.925933 -17.349802 -0.38118556 0.65180916 0.14535327 3.6229777 -7.192426 -2.510148 7.828101 -20.719248 -1.6903477 1.7794065 -15.102643 -3.5376804 19.547626 -11.381873 -7.9959087 12.093469 -10.100493 13.041416 -38.06308 0.8909948 -15.02546 0.831819 -11.898433 17.726145 0.11502589 3.8553073 -10.337545 -8.0511 1.1274455 0.406359 27.24716 1.2053522 -14.776421 -0.64423203 -3.7610343 -8.444147 6.517115 -6.2224107 11.479824 9.629073 4.675844 -8.980244 -9.155139 16.689842 13.9241705 -0.58150166 -4.3736086 7.936291 6.4853992 -3.7903771 13.327178 -21.234034 -17.651514 -7.4145794 0.95824367 -14.074885 -0.8894677 -8.608391 12.136042 -2.243513 5.544643 -11.296871 20.346233 -7.7413125 -10.847638 -7.6248846 1.3341912 4.659843 7.8424473 29.654741 -8.941047 -10.571342 18.314451 -6.2059016 -10.269598 -2.3047116 -5.246037 -4.611328 23.141838 6.0256715 0.03595063 -3.1876118 18.909153 14.206369 18.320652 2.8694654 19.943037 -1.3727584 9.326371 -19.648344 10.641528 -1.7216688 11.757334 11.806002	Beta-D-glucosyl-(1<->1')-N-[(17Z)-hexacosenoyl]sphinganine is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
11522311	-2.565811 2.9436216 -0.23273861 -2.679698 0.37949207 -7.704613 -6.9578 -0.82182443 -2.5491457 2.062952 12.2940645 -9.655842 2.707745 13.87225 8.073638 -0.10645555 4.4058867 0.36671698 -12.432063 7.648368 -2.3576038 -4.341699 2.2658381 -6.787538 -1.631034 -1.084548 0.14446807 10.840331 -2.8149743 -2.4642696 2.1605265 -1.7476621 3.8717203 4.5581646 2.2127037 4.3754473 1.73093 2.3495088 1.7402984 -2.3772671 -0.7561649 2.9738595 -2.024683 -7.6765285 4.4863186 -5.193231 7.4914613 -6.573429 3.3596094 4.055939 6.3107147 -1.7693121 2.1648889 3.1088696 -1.2056973 1.9801145 -5.907815 -2.3598533 -3.0045233 -2.6522079 -4.493986 -1.2536639 -3.6478498 4.2157664 1.3048849 -3.2738318 0.666065 -0.758529 0.279735 2.1061685 3.3413372 -0.789302 -1.8701957 2.0165708 -3.0871925 -3.5894406 -9.081025 11.525593 7.7847548 8.608808 0.6897357 -4.368725 -1.201186 -0.5538421 0.8923052 -1.3446724 -4.7708387 -5.054055 11.060168 -3.2637002 -2.5877442 -5.60335 2.5448484 -0.42198157 3.3069284 0.85392916 2.7185957 0.48341545 -3.956478 -0.017141387 1.3500856 -7.4160867 -6.2088895 -2.2938766 1.7830439 4.153116 0.3963231 -8.19664 3.2958333 0.648324 -3.3178737 -3.0272634 -5.4782605 -2.6165864 6.1801353 -2.2764125 1.728235 0.9665032 1.2998677 4.822719 5.337732 -0.9044987 -1.9601996 -1.0196756 8.82158 -9.398283 6.0390697 4.8182797 -5.443256 1.8865103 2.5503821 0.29341307 -8.9092455 -0.01973334 8.2023945 5.3285975 -1.3332869 -3.6710756 3.3612466 7.3343205 -4.1665525 0.33071977 -2.7944396 2.1954277 9.286738 -9.099509 -2.8067317 0.19513199 -4.939423 2.0275395 7.384515 -2.9527278 -13.527845 3.7770174 -2.2948077 4.133275 4.0825796 0.041040972 3.1625335 -7.612471 -5.0825653 0.8313285 -0.7036085 -2.3075635 10.86137 -2.949418 8.904505 7.605927 -3.0127861 -3.561781 2.1020467 3.4560714 4.695459 -1.3805352 2.426197 -1.4274522 4.6492395 1.3376919 -5.036822 1.517885 4.785455 -0.94217765 -7.554676 -4.5658135 4.1789775 -3.463143 -7.519545 2.0677557 -1.2307882 1.4574285 3.278432 -1.429851 2.4262202 -0.66496646 -3.2376997 0.4917845 4.469437 -3.9183698 1.1696695 -0.83827883 3.9175 -5.011146 3.052991 2.039916 0.12235956 -0.887718 -1.9395708 -2.3134034 5.2959585 1.9774051 -2.7276883 5.836393 1.7859982 -1.7491672 4.579998 0.44347128 -0.34814778 4.0769415 0.117231786 -2.7646165 3.8578427 -6.544267 -6.90167 -0.41959244 -5.6646776 -0.828034 6.493093 -2.0653553 0.7704375 -3.876865 4.274489 10.504518 1.2666937 -3.9375348 -2.8918796 -0.18012774 -3.7628336 -0.15556356 -1.0672617 -2.5605748 -0.48276672 -3.6053526 -1.0684015 -1.2829 1.5726416 0.3767354 1.720182 -0.57028985 -2.078702 2.0630276 -1.6258355 5.7160707 5.081468 -0.1600619 -3.5162642 -2.4119756 1.826585 -4.4607377 0.31890702 -5.1231794 -1.2513006 -6.538441 -6.554859 2.85252 -6.497973 0.88976693 -0.599934 1.4081537 0.38774773 4.123551 2.1904821 -4.9047575 0.8605198 8.554613 7.4222713 -2.7624958 5.1162944 6.6709604 3.998049 -1.3825039 -10.108788 -5.2385855 -8.124203 7.527916 6.8781123 -3.857193 6.1556244 -0.19305983 5.192375 1.3145291 0.39819393 1.7547973 6.9014816 -2.2499948 2.4406493 -3.7285922 0.18258387 -0.903507 2.494904 5.806597	Phoyunbene A is a stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 3' and methoxy groups at positions 2', 4' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a stilbenoid, a polyphenol and a member of methoxybenzenes.
11661102	0.2626031 5.6690536 -3.0866678 -5.726384 -5.155014 -7.713974 -9.385622 -0.47421604 -2.3913324 5.2191825 9.227702 -8.910317 2.956955 7.170434 2.9966707 -4.432734 4.815176 -1.6031941 -14.453587 2.1909325 -2.944115 -10.675564 -3.5512455 -5.205442 -6.00279 -0.407583 2.4276125 14.188527 -2.1400852 -8.123675 -1.3750827 -5.0825696 -0.861462 5.533257 8.580512 6.5394063 -0.39569798 3.8452334 1.0539575 3.0240722 -0.05496165 -0.58889663 2.868943 -7.483007 -2.3713536 -2.7068582 0.3770677 -2.4732268 -0.5071475 4.6876864 8.207028 -1.0123806 3.8556237 4.227281 1.7814741 2.7688842 -3.7343512 -0.26719788 -1.5994036 -3.1746073 1.7395909 -4.854901 -2.2870586 8.667053 -2.1953788 2.412227 6.509186 6.890198 0.6292225 -0.97974694 1.5161138 3.0647278 -8.799684 -1.600153 -1.0106553 -2.0651963 -6.529396 10.580433 6.2642074 9.081533 -2.0809586 -0.4896927 0.68972677 8.176365 1.8443582 -4.270905 -0.31345424 -3.5828342 12.081239 -5.0851645 -0.6733265 -0.95473194 2.652742 -0.2832188 -3.5949018 4.2621436 0.65635747 3.74107 -5.3428903 -0.61510915 3.0302634 -7.43678 -8.821813 -2.29759 3.5499587 2.337599 -0.48552847 -3.2590053 -1.0644163 3.912616 -3.8762329 -2.4223773 -8.314007 -6.160287 4.8645945 -0.95490885 -0.9716919 3.8734386 3.5288005 9.082756 4.605808 -2.4775598 -0.7471814 0.049183063 5.1771045 -10.932637 9.884368 5.9034677 -2.4479659 3.5577424 7.012105 -1.5244796 -9.094258 4.108474 9.2551155 2.4584205 0.45134497 0.26002562 10.204611 8.060351 -1.2503005 -0.8116604 -4.694744 3.5591605 5.4259214 -12.947238 -4.9018106 3.266278 -5.1419683 -4.43497 -1.5997441 -2.6603165 -13.950276 5.1277065 2.8760319 -4.0540166 3.6301978 4.948459 4.16738 -6.1457877 -4.320242 5.321193 0.25105682 -6.9638033 2.9988868 -1.0690521 9.168524 7.251458 -8.500183 -2.5713675 -1.9428241 9.842882 2.2228973 1.5788255 -3.497169 -3.6210866 6.1172304 4.1222854 -3.236512 -2.5519147 1.4922577 0.06553834 -10.972138 -4.3924274 2.787704 -0.63230574 -12.947859 5.9606676 0.76492876 1.8904022 5.726969 6.0242734 1.3979824 -2.8663812 3.2448604 -0.92129916 10.342144 -2.4121704 2.0496113 2.3567388 0.52201164 -4.1460896 0.1381961 6.0619144 -0.6891827 0.1632513 4.503842 -5.227989 6.839585 0.38921025 -0.9736177 4.6082206 4.378117 -5.323845 4.573826 0.30659634 -0.7996156 -1.6489024 -0.36125284 0.86015683 1.5958573 -1.5090597 -4.866917 1.8853309 -6.4710674 1.7501454 1.359452 -1.5290446 1.0367566 1.1884648 3.5659397 5.2401237 3.3914142 -6.7968044 2.9525347 -0.88256425 0.8946638 -3.7396724 -4.165389 -6.0721607 -4.6620126 1.074234 -1.6785488 1.2720188 -1.6997485 -1.8889792 -0.6320333 0.61002386 -5.8005633 -1.9459301 4.379369 2.03375 -2.2593896 0.73167706 -1.5711719 -1.9715059 4.8681264 2.4461544 1.4366628 -3.6895266 -0.58249205 -5.781907 -5.456733 1.0603251 -3.0839112 2.912236 4.4273705 2.1483846 2.6562448 -1.4438441 1.3051592 -6.008442 -0.48862666 7.8559647 2.7436018 -0.65825397 1.4434065 9.124587 1.6655114 -3.6314375 -12.977804 2.7196085 -0.34357697 7.2677274 3.0547535 0.2279135 -3.221145 1.3471315 6.2575483 2.9854627 3.7561297 4.530845 5.595347 -1.4145999 -1.2718469 -7.252469 4.8521094 2.6056044 -0.2157916 6.1205645	Epi-isochromophilone II is an azaphilone that is 7,8-dihydro-6H-isochromen-6-one substituted by a chloro group at position 5, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 3, a hydroxy group at position 7, a methyl group at position 7 and a 2-oxopropyl group at position 8. Isolated from Chaetomium cupreum, it exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is an azaphilone, an enone, a methyl ketone, an organochlorine compound and a tertiary alpha-hydroxy ketone.
50986097	13.800964 10.293607 2.7022393 -11.948804 -10.760111 -10.728509 -14.358518 1.7165477 -12.326506 15.245613 26.71602 -10.169921 14.613965 10.168102 8.424924 -12.411057 14.590533 -0.34499174 -18.340508 5.3215194 -0.47433692 -11.5858555 -7.2374287 -11.817198 -14.640472 1.077652 15.063558 28.01933 -5.9378276 -15.694785 -4.1562376 1.2179137 -4.695311 6.181662 23.310661 8.050986 6.924273 -0.19287398 5.201076 4.088897 4.6722035 0.10821867 6.1058755 -6.367816 -0.51676387 8.260748 -1.0733343 -4.5232706 -2.1241732 -5.4402275 14.667879 1.1712971 -0.055125464 6.0235023 0.63313496 2.234043 -6.377978 4.1413393 2.6641529 -5.466531 9.776833 -1.6241667 -4.410719 12.026976 -4.369799 6.158969 5.198691 3.1633422 9.369501 -13.468608 13.662949 0.4888268 -20.214808 -4.26545 -6.4403195 -4.144221 -15.5652 12.367199 9.2214 9.907366 -7.360057 -1.062766 -1.3749156 17.088127 1.9360467 -3.8736465 -10.852112 -8.931647 12.44211 -3.9993193 1.9920084 0.6994937 8.302367 5.8138843 -3.5551567 3.4327312 1.565707 -1.5948106 -7.6528344 0.113738626 9.564247 -11.171906 -8.545084 -2.1145706 -3.1975186 8.777257 -5.3297644 -5.069927 4.6792235 5.5134134 -3.630887 4.9519033 -16.781607 -13.048398 2.4542046 -7.424204 -7.3391223 10.712909 7.943779 17.31629 12.066887 -4.20949 16.206257 0.47442526 10.169679 -20.857819 13.830447 8.371753 -3.437218 11.333318 3.2142174 -2.9581692 -17.519665 7.4189715 10.2773075 -3.5219684 -0.89399767 -2.8095393 22.402575 15.029901 -1.4853463 0.6721983 2.1129963 9.049369 9.0563345 -29.437534 -11.075883 9.373965 -5.23641 -7.130584 -11.821403 -1.5670912 -14.535702 7.8706174 11.85136 -10.091709 -5.079534 10.981001 16.485228 -8.133641 -12.448369 12.726293 1.9158117 -9.042663 4.6804905 2.0443368 4.040171 17.942087 -9.178201 -1.0940622 -1.1993817 19.36013 -2.8141763 9.887853 -8.039886 1.2146208 10.358634 9.331995 -1.677376 -2.1079698 4.9948106 -0.830062 -15.726453 -3.4589138 0.2670261 -0.23893453 -17.245005 3.4290373 -4.6689796 0.50487155 9.075317 13.441865 9.5772295 -7.1287184 10.731249 9.829177 17.880257 -8.028947 10.001157 7.2214556 7.7744045 4.7011714 1.0951557 6.016231 -4.685143 -4.0310063 8.041247 -10.04301 10.779955 -4.0528226 -2.2434573 6.6165395 8.499724 -5.270636 10.572286 -5.1144233 4.0035214 -9.683368 3.4932604 3.6234405 4.744977 10.36494 -11.963877 1.467163 -9.302571 7.5809793 -2.2523122 1.831758 1.9110713 9.377088 0.61974496 7.7836995 2.6498747 -8.588729 2.714717 -6.4220552 -3.8456938 -11.537864 -8.483895 -16.85085 -6.116399 1.8646424 -2.5922694 -6.5052 -4.8318315 9.263432 -5.1869783 5.17788 -7.6101866 7.2296615 3.9593718 5.794967 1.2683765 1.3285025 -0.033037446 -4.142885 9.26927 0.9085159 -3.3094327 -8.304152 -1.1027826 -7.79527 -11.03108 -2.9146166 -8.492965 9.879723 12.738533 4.340036 8.798857 -3.3663566 -5.669553 -6.086841 3.3096492 10.042831 -7.7553487 4.5787587 -0.07812017 12.132678 2.9726272 -3.2713284 -18.984924 17.007006 -6.091699 -0.06532405 1.9565474 2.698098 -3.0177088 2.3712869 8.44527 12.214046 9.098638 6.0286064 1.782987 3.2736745 -5.8337536 -6.8332515 -1.352329 5.6933613 5.898665 5.1355457	Neurosporaxanthin(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3. It is a conjugate base of a neurosporaxanthin.
8771	0.4407907 1.901572 -0.51822746 -4.283194 0.2705844 -6.7345862 -2.3282127 1.6277803 -3.1214495 2.4099147 4.660785 -9.471187 -0.8961134 2.3665774 0.49635065 -4.077392 -2.051751 -1.5783148 -7.5075073 2.4832242 -7.491829 -2.9796479 -0.6520509 -6.19751 -2.3303287 0.23741353 0.45126233 7.154967 -5.2646146 -3.5844648 0.17291042 -3.4273083 -4.1275644 5.8867745 5.7531066 3.911226 -3.3792815 5.220572 -2.9404101 2.3378115 -0.8971196 -3.53164 0.49564734 -1.0930053 -7.565683 -1.6628238 1.0909057 1.0220848 -0.13765131 7.605772 3.7012882 2.4214993 3.7509038 3.9995704 0.82942057 -0.92564 0.7146892 0.35223836 -2.2104378 -3.7957342 -0.85730165 -7.644332 3.352045 8.051655 -0.78962046 2.2547445 3.1109147 0.041079223 2.0781436 -0.22225085 -0.33304775 0.9005934 -4.0499797 0.93774223 -2.639409 -1.2687042 -3.5092757 6.9113936 2.8706315 5.0790987 -2.681406 1.1146291 -1.172144 5.748681 1.7330356 -3.024648 0.86464316 1.6666479 9.810409 -1.9331789 0.33389354 0.7660198 -1.0636759 -0.64297795 0.5187888 3.1101925 1.9066074 0.76671535 0.41216177 3.8375287 -0.2289461 2.6171257 -4.0463357 0.080870576 -2.6324918 1.9605694 -2.781253 0.3317936 -0.7589164 5.1937246 -7.2415104 -1.3994437 -4.5946326 -2.0650115 0.37520123 0.21655746 0.14085633 4.935266 2.4633062 7.5841346 6.3138375 3.0043912 -4.1519623 -1.1414403 1.9257507 -6.864201 7.597367 6.692219 -0.6313505 1.839468 8.972073 -3.2089558 -3.9453058 4.969913 2.6193166 -2.434039 2.468506 1.6412174 8.151195 -0.028587058 -6.0263667 -0.57255745 -1.4398639 2.2883072 7.22371 -7.8402047 -2.9802914 4.3030915 -2.9596016 0.47232553 0.017537862 -2.7797298 -4.1755586 2.3558722 -0.0042583197 -0.88943905 2.5565286 4.4900026 6.6604266 -0.39645243 -4.8529515 1.1061984 -4.1271625 -3.8308923 1.8912171 -1.172042 5.8434544 3.0539217 -4.7069306 0.9861589 2.646014 8.346444 -0.26502752 2.0729606 -3.3965695 -1.494868 8.463919 7.3933163 -7.507584 -10.520537 1.4864558 4.0628033 -2.8052442 2.0373886 4.936637 3.794864 -1.0446736 2.2736237 3.9588628 6.3745894 2.5242014 8.932105 -0.15389913 -0.54066455 0.98348784 -2.1910045 3.676522 3.4908948 1.1820472 0.6012956 -2.0585747 -2.4870102 3.7898343 5.5709214 1.4048445 -0.49447125 0.7496387 0.21332131 2.4982095 3.8108978 -2.6358674 -2.0551565 -0.982597 -2.9010396 -0.51165086 1.6698177 -1.892126 -1.992944 1.8188505 -2.0307941 -3.812775 0.6940788 -4.1741824 3.0089483 -9.369049 -0.5438003 -3.1518147 3.5063345 -2.7848582 5.169981 1.7193763 4.024878 -2.209726 -2.831933 4.053341 -0.11162039 6.854914 -0.15856905 -4.4770274 -1.5977875 -2.5013013 0.9533257 3.2220218 -0.9328226 2.2561083 1.9964169 1.9143817 -3.1085098 -4.7003655 0.3653572 2.3727307 1.6894939 0.026400656 1.3241954 -1.2083364 -2.158573 2.9633763 -1.6785922 -1.9667292 0.56012625 2.3958626 -1.9754913 -0.12371665 -0.357031 4.0380545 0.5640114 1.1164105 -0.33729702 3.9689295 0.4791139 0.3640542 -5.9237514 -1.2325497 2.9090605 6.3177767 2.7555575 0.8721895 -0.5384562 4.932112 -3.2789187 -5.6282296 0.25272426 -1.5345374 4.117253 8.806143 0.11817956 0.8308677 -1.75143 5.6234703 2.5653281 7.7320127 1.4241028 6.3064322 -5.299684 -1.3263285 -7.881575 -0.64965034 0.48540998 1.7338437 3.770086	Tetradecyl sulfonic acid is an alkyl sulfate that is the mono-7-ethyl-2-methylundecan-4-yl ester of sulfuric acid. It is a conjugate base of a tetradecyl sulfate.
5247361	2.7709732 3.9071443 2.9696295 -2.4329677 -0.671869 -5.8634524 -0.45814455 3.2494287 0.26842034 2.3634298 5.5016646 -2.5760498 -1.0311395 -0.79650766 -1.3058949 -2.8036087 -2.601832 0.6142603 -3.196622 1.2405871 -6.033509 -4.3436565 -4.697478 -2.7165637 -2.8448207 1.9926901 0.59212714 1.0602427 -1.4365327 -3.0960016 -1.6705444 -3.477108 -0.49665484 1.9525276 3.6657581 1.6830543 0.49918595 2.8860095 0.13943999 2.5089965 -3.3483908 -2.3550081 -0.97356576 -1.6502799 -2.4789455 2.7839363 2.2172804 -0.13664995 -2.660143 0.065665975 6.8338604 -0.8216226 2.986761 2.126799 3.6360369 -1.4717073 1.1533318 -1.4443979 -3.5587869 -0.84205776 1.512656 -1.7726337 1.301529 1.9001445 -0.36795217 1.8076092 2.0359685 -1.0839616 2.4681177 -0.7794632 0.5138433 2.4100537 -3.2676384 -0.8033854 -2.2741556 0.18805239 -3.9690542 -0.0019838288 -0.18809319 2.2162514 -1.3345025 -3.7221458 -1.071383 -0.5181395 0.18907693 -1.5529307 3.417591 4.1530895 0.86566556 1.8898318 -0.94420856 0.85745114 -0.062938035 -0.9379108 -4.0286217 2.1003406 3.6851184 -0.72790337 0.36877435 -0.07483095 2.9690442 1.6171749 -2.4564693 -1.8125459 -2.9646697 -2.2438016 0.35983908 -2.2375522 1.5018477 2.2575634 -2.593874 -2.6946685 -1.3756903 1.1361544 4.810076 1.0079712 0.10508126 -2.1162434 3.5229924 0.54893374 5.076651 -1.0879893 -6.3583593 -0.62905157 1.1097138 -3.7186203 4.5443435 5.1764946 0.886256 1.3836509 2.9304752 0.39695355 -3.2898026 1.9494295 3.0923307 1.1783383 3.5595438 -1.149963 5.3695536 0.02847913 0.41981265 -0.7712068 0.4132024 3.8930051 5.1484284 -3.492279 1.7125263 5.11189 -1.293896 1.0309287 1.6608824 2.3550813 -4.8703337 -2.8161945 1.3643831 1.3629558 3.7216368 3.329576 2.662497 0.12854043 -3.1027339 2.2574403 -2.1245384 -2.9169645 1.6277101 -4.9265356 3.6191986 0.6490769 -5.278337 2.1505136 2.0232131 3.6646757 1.2844168 -2.2574031 0.0069178194 -1.9107064 5.1950293 2.1076322 2.6217973 -4.1078286 1.5144875 1.5230662 -2.397995 -0.56622887 0.16994645 -1.1541646 -0.34920543 0.24836081 2.0533602 1.8596829 2.4308758 6.1369753 0.3961571 -0.674669 -4.6204076 0.654837 1.0584439 0.51830435 -1.5773097 -0.54140186 -5.4185457 -0.7782072 2.3875103 3.6786368 0.8893757 1.019588 1.3681672 1.1160619 2.722834 3.7095485 -1.0239112 -1.3867147 -1.3454915 -0.06552623 -0.5326104 -0.104004145 -1.3045564 0.6718282 4.1545315 1.0169992 -0.8280629 0.3867066 -1.6411827 1.4719939 -3.7682219 -2.7825713 -0.5072467 -0.8127277 -2.497281 1.2537425 -1.1786107 3.8836064 -1.6998972 -0.61446947 2.1456296 -1.6634235 3.858062 -1.9740444 0.30789763 0.38488525 3.0939128 0.4705393 -0.64099675 -2.6597269 3.551763 -1.3222194 -1.5009977 2.2516236 -0.52735126 1.3798809 2.3085854 0.86141664 0.73018974 0.9977628 -0.43294933 0.7559921 1.0441042 -5.210774 1.3694837 -0.4608196 1.5477525 -0.7209174 1.9941323 -1.149648 2.191349 -0.048617482 0.65870917 -0.041992348 3.741472 -1.5771043 -0.690607 2.3261414 3.5616248 -0.08758581 4.947611 1.6186057 1.9093511 -3.6233044 -1.3046937 0.08351576 1.4982967 -2.4778216 -4.3760223 -1.0952928 3.600259 -1.8206363 0.49247402 -0.7512743 1.3108741 -0.33888066 6.04056 1.3201573 1.8379946 -2.9456983 0.8039093 -1.7542878 -2.9207497 1.402009 3.5821424 2.2243357	O-phosphonatooxyserine(2-) is an organophosphate oxoanion that is the dianionic form of O-phosphoserine having anionic phosphate and carboxy functions and a protonated amino group. It is a conjugate base of an O-phosphoserine.
56927997	0.20021725 12.494709 1.1467166 -4.302188 -2.6232107 -22.456758 -1.9184968 4.1011724 8.352656 6.5785666 8.327996 -9.135 -6.3345466 6.551176 1.2806028 -3.942354 4.7792935 -5.2391467 -23.580812 11.627492 -9.704677 -18.28274 -14.130171 -5.5078793 -9.745865 2.6411188 3.4649749 10.296486 -0.68597794 -11.668845 2.3385987 -5.685639 1.9866614 10.910789 15.813684 3.8048236 -1.3505307 8.548306 1.2974565 0.8220418 -8.837453 8.417992 1.2838339 -2.4049585 -8.98437 -0.49162447 2.6008184 4.6759105 -5.1261954 12.334582 14.943167 -2.7298934 8.40031 6.7913313 12.578824 0.29813862 -0.5592671 5.6549306 -5.9967737 -4.730725 8.117107 -7.562338 5.6565733 8.7813 -9.504056 1.095004 8.801701 4.8242784 2.5419815 -4.768841 2.0455952 6.0280695 -17.220802 1.1993388 -2.2626393 -2.1219847 -16.188189 9.347472 3.4793718 6.6524677 -11.018072 -11.512564 -4.0347304 5.259345 4.7084646 -5.611533 8.910531 5.5862594 10.803655 -3.1561754 -2.4088728 -2.5691054 0.5894967 6.395262 -6.336157 3.240547 10.922431 -0.67896545 -3.2242565 -3.5767734 8.459892 -0.6621694 -14.196895 -3.4235508 6.014496 -1.5508724 -2.1907957 -2.275674 1.2157182 12.5146885 -10.2059 -2.657604 -4.0265822 -0.43531674 18.174463 -5.794409 -1.3223832 4.2858114 12.220572 8.898199 9.048146 -1.0002692 -15.057945 -3.265065 11.246651 -16.910164 20.664707 15.294183 -7.131346 12.535475 4.3319254 7.6511083 -20.163647 16.430496 23.275124 0.7427485 5.155886 -0.7361007 22.011112 13.663975 -0.7546574 -4.631085 1.0388898 9.235602 22.128193 -13.422833 -5.4628625 19.593987 -11.742223 -0.20045204 6.699067 3.7772443 -18.135073 2.4578311 2.9165964 4.3488865 18.336908 12.007647 17.008734 -8.9489565 -15.960196 -2.3229153 -14.80646 -5.751654 3.5235462 -9.6151285 27.957201 8.920562 -14.67251 -0.9346448 6.533124 8.286916 11.240861 -3.1161304 -1.8160379 -3.0495536 19.268322 14.181518 -0.45916724 -2.4435842 -4.318451 -0.11330195 -9.774505 1.9787862 5.4477167 -1.0406679 -2.161495 -2.712303 5.1671047 -0.8958267 13.6415825 6.021544 4.6979117 -0.5648687 -2.3419518 6.4749827 6.727927 -0.23457456 0.59176886 -0.3968588 -4.5234566 -4.101151 5.871416 14.527409 5.4618564 1.5460525 6.0095205 -3.5048282 6.875015 8.353928 4.602984 -0.63882214 -5.0472198 3.088819 -0.63216543 9.450259 -3.4644117 1.8806684 6.4003577 -1.5703356 0.20698604 -7.0267777 -7.3835382 7.810454 -10.965649 -7.6823945 -6.809478 2.2652173 -0.97564536 3.3780842 1.3328655 6.9808455 -1.7246327 0.08547497 0.83380324 0.26301503 9.916377 -0.88833785 -9.401964 -8.357657 3.5759237 -1.6802757 -5.1436076 -3.729677 7.8188577 -3.0479198 1.5391144 -3.9756644 -5.007314 -2.0483963 9.517713 6.0799685 -0.45490363 6.0535955 2.0185206 9.836622 2.1736178 -12.571334 -3.3637805 0.19294213 -4.1515064 -5.441348 -0.92868716 1.5340915 2.3783052 -3.5394228 4.504193 5.905853 9.447613 -3.9264135 1.3376133 3.7016978 4.39996 2.1449392 17.662645 9.331382 2.8586915 -6.8633204 1.3381301 5.874833 -0.52157676 -3.5494542 -0.6066286 2.6991024 9.523689 -9.832293 -5.014582 -4.364281 8.1671095 -0.42027235 11.794174 -8.417966 20.032806 -7.702435 0.12284774 -18.816217 -5.453307 -1.563242 7.3424306 6.954576	CMP-pseudaminate is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-pseudaminic acid. It derives from a pseudaminate. It is a conjugate base of a CMP-pseudaminic acid.
3457	-0.038396716 5.334878 -3.3774416 -4.6967387 -2.6765714 -1.443137 -4.9291706 4.133142 -0.7515973 0.3272907 6.619697 -10.780351 2.5913398 14.424129 1.3668007 -2.7202034 2.733722 0.13114871 -11.536452 3.8777535 -5.6353645 -3.4688895 -1.6237934 -6.458895 -2.2881367 -1.2184787 -0.41753757 9.302487 -5.02591 -6.070547 0.7595738 -2.117515 1.2544974 6.763338 3.996552 6.492717 1.0063432 2.6340864 -2.2241292 -0.44714773 0.4665845 -0.7453645 0.11249018 -7.893944 -3.331291 -1.2933419 6.700111 -2.0399933 3.3444717 4.6395164 6.752996 -2.4437296 1.636735 5.6298313 -0.94053507 -3.5613132 -0.5615674 -6.4820375 -4.127229 -1.153895 -4.159493 -2.607269 0.42538851 5.9509706 -1.2655146 1.3696432 0.33610195 3.3755746 -0.43313116 1.9162374 2.1453958 1.0035862 -3.8750963 -2.3037646 -3.9658327 -1.407655 -3.8703337 8.383102 8.505852 8.003749 -0.018967152 -3.0440989 2.957514 2.9429808 -1.5995543 -0.46109107 3.0241318 0.35472938 10.618243 -5.755023 -4.275062 -1.7172116 1.3257827 -0.5424065 0.017187469 5.455419 2.3596978 2.160212 -2.340733 2.918344 -1.7331911 -5.64397 -6.84568 -0.84866846 1.9326364 -0.104212865 2.910365 -2.7770958 -0.6964017 3.6115549 -3.6258993 -3.6839995 -5.679231 -3.0856943 3.9686737 -2.0132327 2.8087463 0.4196024 1.913316 7.4713306 4.330151 -0.67526615 -6.9381304 -1.9667174 5.328389 -8.106595 9.0196495 4.566487 2.0938215 3.32093 9.256733 -1.6346482 -10.333928 2.9708052 8.729936 2.3518834 1.3909302 0.8206771 7.534111 8.704886 -4.2106595 -1.3564005 -3.9180977 2.5120788 9.258353 -7.6929126 -2.948944 4.7441254 -6.725827 0.9539068 4.5227785 -1.4570191 -15.997407 1.7338804 -0.70596665 -2.3624907 5.3180766 4.09526 2.3678074 -6.8279605 -2.8055887 0.5947781 -8.027642 -4.801986 5.2973723 -4.5577 8.347159 5.4317636 -2.4760873 -0.9476824 0.70899874 1.8351716 4.468564 -2.1129446 0.373758 -4.2049456 6.2855144 3.8033893 -3.5773098 -0.27515808 4.3304815 0.3441707 -2.916772 -0.90640837 3.9500566 -2.7078667 -4.7345676 6.5429554 0.04009218 1.1745183 5.397176 3.7813897 -1.2154936 -2.9721386 -2.8802335 -2.2289796 -1.1828923 -1.8230306 -0.7746807 -0.12456146 0.49727404 -5.4056797 1.0457484 3.150998 -1.3080922 2.9838467 1.3718357 -4.457546 4.594466 3.172363 0.28796145 5.4001236 2.2670977 3.102787 3.0784996 0.88475907 -0.5980202 5.7158794 -0.20190251 -1.6870166 -0.2765938 -8.624577 -7.2326016 -0.8239399 -9.683906 -0.88369435 5.8411055 -5.693307 -0.1603134 -5.4548492 2.7246816 8.242276 1.1923525 -4.3864594 0.16459782 -0.76598436 1.5368378 1.2245915 3.4755225 0.3384462 0.9200679 -4.9504952 -2.7065594 -0.5387138 1.103106 -1.8868792 5.247786 0.99528396 -3.6696768 1.6290934 3.628964 4.0710354 5.0188313 -0.96558 -3.6950986 -1.4748566 2.5645206 -3.8934245 0.37136805 -5.094882 1.8102133 -2.8599517 -6.966689 3.6231112 -4.8524737 3.2404897 0.35055798 -0.5406213 0.5383682 3.249236 2.7564979 -3.5933466 -0.21033579 5.8605704 8.814702 -2.8795695 4.507278 4.323167 2.4332 -2.567211 -8.149791 -4.9341288 -6.2793126 5.8300786 7.444934 -1.8737597 0.67441046 -0.27256274 5.525221 1.1022682 1.049762 2.250324 9.180511 -6.170442 1.1729395 -6.470641 -0.07539986 1.8725116 -1.0791802 3.5660205	6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-isopropyluracil is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by ethoxymethyl, isopropyl, and 3,5-dimethylbenzyl groups, respectively. It derives from a uracil.
72551449	-4.5154266 5.331538 0.69280016 -2.25124 0.54468894 -17.371931 -5.1322885 1.7566894 5.881471 2.3723285 8.078193 -12.086809 -4.3880615 16.94044 10.443807 -1.2426013 8.587975 -3.6309073 -23.533047 10.851154 -5.574029 -12.042561 -3.0375307 -8.427426 -1.8891313 0.20954129 -0.7695543 11.04308 -1.8991113 -3.9568582 1.2248399 -1.0693178 6.6875153 7.295458 8.286404 4.300743 -1.9544591 6.2761483 2.937993 -2.5008137 -5.4493117 3.0270562 -2.916387 -7.6564827 3.039205 -2.9458294 8.15575 -2.1617649 2.8290184 16.245949 9.048061 -1.6884309 6.6543765 4.731139 4.3670325 2.9701054 -7.940348 -1.0466893 -4.7191453 -2.597253 -2.7415624 -6.0147734 -2.6460857 3.7125554 -2.5341814 -2.0490055 2.4960783 3.9234488 -2.378257 1.7339989 4.224656 -0.28221393 -3.6855116 3.6466427 -2.6505795 -7.3920913 -13.863142 17.183569 8.144419 8.723433 -2.3095214 -8.748249 -2.1867168 0.8117285 3.5141747 -1.4516438 2.2821507 -2.2811344 13.861231 -6.4197497 -2.13765 -8.105379 -0.7437831 0.20937738 3.0876408 -1.2081116 5.4892917 2.050136 -4.6387405 -0.7982781 3.096538 -8.881717 -13.567125 -2.556373 9.744105 4.3468976 -0.005647473 -4.163988 4.1065087 -0.37117517 -8.257418 1.4807718 -0.82729757 -1.5534586 14.52378 -8.421156 -1.2452128 -0.10031991 7.4041452 11.087251 9.581207 1.8754934 -10.602512 -4.420891 10.538958 -15.30726 11.410275 8.793889 -11.873946 5.2521563 2.3089445 3.370204 -12.825124 6.5160007 20.38046 8.483239 0.7927379 -5.8142858 9.749893 14.419808 -7.7068844 -2.7513785 -0.78481853 7.392912 20.167116 -9.510756 -4.849222 6.5689692 -11.181364 1.905923 13.556068 -1.9272641 -19.473465 4.5007243 -5.049618 7.0924234 13.949725 4.6675115 7.9614067 -10.646108 -10.535051 1.1339362 -5.1417947 -4.2141824 13.656641 -4.5554233 23.111074 7.924221 -5.3523626 -4.7010593 3.812302 7.2037024 10.316479 -4.655889 1.0652128 0.15363541 9.435242 5.909702 -5.77221 3.187018 -0.4949409 -1.5576367 -13.352721 -3.9250302 4.8870125 -4.5361557 -4.2516522 0.3355394 0.87376595 1.1780803 7.7598443 0.27157032 2.0743804 3.7619324 -7.344583 2.8848648 4.3820734 -2.3083797 -1.2194133 -1.9052742 2.9572299 -8.596012 5.2438855 8.487154 1.4416921 -1.0790601 -3.7219458 -1.588529 4.538433 5.8139186 -1.88537 5.408328 -3.6307244 -1.9682688 2.3163621 4.406264 -1.8989666 5.8947325 0.6407744 -7.203869 1.2159793 -9.544114 -5.838419 2.0289435 -7.048997 -6.413936 4.97379 -2.4408243 4.2678223 -4.567358 4.263735 10.642021 3.7082932 -1.3965825 -6.279048 -0.37322542 2.297127 1.1496781 -6.0287633 -5.2352386 -1.0401136 -7.786403 -5.7352567 -0.6185468 6.25106 -0.5029286 4.312133 -3.7045004 -3.8572855 1.2258021 1.7651168 7.510423 1.8328052 2.8406959 -0.9098652 2.6502755 2.48151 -12.740956 -0.9396996 -5.323347 -4.283171 -8.603463 -3.91972 5.6746044 -7.2220273 -1.7875617 1.8546634 2.374491 3.8810363 5.303148 5.2220283 -3.0655868 -0.350505 11.885902 16.827417 4.6281347 4.7840047 2.5625925 5.71611 0.7678603 -9.192861 -8.853238 -5.8872194 6.3531847 10.491429 -9.157289 1.6969457 -2.1063585 13.285919 3.5797515 1.654 -0.99177504 15.392943 -3.0106661 4.8888664 -10.202382 1.4442327 -4.355709 6.037979 6.1848836	Isorhamnetin 4'-O-beta-L-glucopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 4' by a beta-L-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.
439482	-0.38462698 3.707901 -2.1842952 -3.0941975 0.3706198 -8.625445 -3.6099513 3.1115367 -1.8786314 2.8672285 4.370828 -6.536158 -0.27221066 3.6421208 2.4409833 -1.4902848 3.7491012 1.1342309 -8.363164 6.7424703 -4.1063676 -5.646972 -7.6103086 -6.72605 -2.7988238 2.5431068 0.98264796 7.526077 -0.8652402 -4.28557 1.61904 -2.5837958 3.8466241 5.928918 3.283777 2.5514424 0.8462564 5.2330337 -0.6940819 0.92322624 -5.8289123 1.899143 2.1746442 0.31889185 -2.1049294 -3.282007 4.626245 -2.3016436 -0.9256003 4.533249 5.090111 -1.3818637 4.2425723 3.7336059 2.823561 0.63643926 -3.977905 0.30201262 -3.039243 -1.6168826 1.4575304 -2.9358366 0.078389406 5.788079 -2.5124395 -0.057447314 2.380577 1.4809699 0.5322419 0.92265177 1.2615383 2.5994544 -2.5574052 0.5130839 -0.7356455 -2.8055778 -7.4674883 6.338761 4.8431807 3.1451175 -2.5435607 -5.0056963 0.18529603 4.8708334 1.6363456 -4.7822924 1.5095863 -1.8289325 9.447211 -2.904785 -1.4392688 -1.4661362 -1.5846648 2.1577358 -2.7336614 1.4050791 0.39474583 -1.6496125 -2.353694 -0.96137387 2.624425 -4.4337096 -7.854005 -3.218893 5.4129467 1.3323536 -2.2288072 -3.1021302 0.6036836 5.941093 -2.3034832 -0.7907175 -1.9032972 0.07111883 6.909703 -6.3566365 0.6032668 2.5437572 3.5319633 6.02906 2.1907828 0.45084938 -4.1541915 0.6334404 6.039828 -9.215329 8.463629 6.535015 -1.9846183 3.710454 3.5463848 1.7843493 -8.31117 4.882658 9.682715 3.1351764 1.9700463 -1.6288781 7.8629007 5.1111097 -1.0555383 -0.9196207 3.356464 5.5368476 7.306548 -6.3431945 -3.3612366 5.1132474 -8.415738 0.85534656 3.7429671 -0.767319 -7.2760253 0.8964021 -1.0211114 -0.21384174 8.445674 1.6375651 3.5636683 -4.7957077 -8.219608 -1.0206386 -4.9445806 -3.5399413 2.273819 -5.491424 11.933432 5.0232677 -5.325016 -3.5908499 -1.5489582 1.2919008 6.3685584 -0.41429698 -0.46775794 -1.632298 5.7786384 7.2849517 -5.051599 0.87196094 2.6504025 -0.34810054 -6.808109 -0.09841571 4.5693555 0.74319214 -2.5452278 -0.5853733 0.9061024 2.7252724 7.7077546 -0.10270567 0.48752522 -0.6397587 -4.60929 0.8479224 5.672204 0.8918624 1.8889104 1.1638184 0.76419306 -4.4135594 2.8467853 5.6098585 1.0426506 -1.1844397 1.3348024 0.4948957 1.9875574 4.6131 2.1769397 1.8809583 1.0462208 -3.501576 5.649562 4.18939 -2.469444 -0.8831785 -1.633105 -1.0865133 4.9640226 -3.9823139 -6.066717 -0.9081657 -5.978527 -3.1185887 -0.21416892 -0.42279094 -1.6779635 0.57869434 1.4797246 1.7443151 0.2713243 -0.27279234 0.21414788 1.9201577 -0.30008626 3.1593428 -2.9476829 -1.6586909 1.8362095 -6.902756 -7.3404818 1.6984085 0.23354836 -4.4435825 2.3091273 0.16986133 -6.6847377 -0.48863924 7.4722 6.8325367 3.201163 3.4966457 -3.6540906 1.4082906 4.935452 -7.2130437 -1.4572985 -4.702091 -2.2470083 -5.74292 -2.947284 0.8242551 -6.2416735 -1.2762657 -0.29548708 1.8964367 4.1634994 1.6207286 -1.6104308 -2.004805 3.490986 6.041727 9.767485 -4.138929 -0.116668895 1.0987625 -4.2247 -0.9617856 -9.03829 -2.8204951 -3.2610657 4.092107 5.0727215 -6.091377 -1.2731065 -1.4301678 6.867648 -0.7536652 4.6878543 -3.1553714 8.745357 -2.1195385 0.5647003 -8.803184 0.93540984 -2.5771747 4.723108 6.0650907	[3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine is a dipeptide consisting of a modified L-proline residue attached to glycine via a peptide linkage. It is a dipeptide, a member of benzodioxoles and a N-acylglycine. It contains a glycino group.
119593	-0.47595814 8.431569 -3.5902796 -6.9078884 1.9910828 -6.78413 -5.8044753 7.4487963 -4.713729 3.9445539 6.373462 -12.397382 -0.13860393 4.407481 -1.6036718 -6.1278405 -1.7251209 1.4113742 -12.696008 4.7883945 -7.75591 -4.8899226 -4.8731847 -9.835603 -3.6281176 4.382726 0.42039245 4.7259483 -4.8119373 -7.492519 0.33684355 -1.139698 2.6157136 7.311448 3.8400302 6.340316 -0.43406284 6.8624763 0.6336266 4.396343 -2.56402 -1.3580726 -1.6562285 -1.8541502 -10.248266 0.6517457 2.343595 0.5277253 -2.4781356 5.726318 6.352102 2.9965231 2.3342884 5.240547 2.782165 -2.60877 0.8920244 -2.8000283 -2.12313 -2.9388485 -1.3225211 -6.653608 5.3788233 7.445346 -3.332347 2.2901099 1.7363942 2.2931206 -1.7222936 2.9441931 2.7065282 2.191396 -7.423029 1.1643894 -4.799933 1.1257886 -2.960839 5.555526 3.678073 6.7740164 -6.213966 -5.058533 1.456062 5.03133 1.1407179 -2.4104593 1.0284965 4.34996 8.833237 -3.6636326 -2.7668636 -2.3981857 1.5621415 1.9058678 -0.42206597 2.152885 -0.74814487 -1.885073 -2.6607125 5.249178 1.3563575 1.0736818 -6.4388 -3.2170167 -1.9662216 -0.37398446 0.56928563 1.9673836 -0.42273414 5.363762 -4.623101 -2.9275267 -8.652494 -2.6317568 5.1969137 -3.636692 3.4736762 4.572465 4.128722 10.247599 5.315021 -0.03069637 -10.224555 -0.86835724 5.012354 -6.4938674 11.442145 9.30168 -1.3970426 2.7895591 10.652934 -1.0824928 -7.8033366 3.7096205 10.297318 -0.48123765 -1.8049186 -0.18758568 12.453739 1.6133667 -3.5950112 -0.94975805 1.0937315 7.668485 10.99736 -10.211496 -6.6731887 8.611788 -8.840739 2.5112705 7.909878 -3.0009654 -10.330597 3.3521037 -2.749211 1.8428001 8.819709 6.5683174 6.3252482 -4.642015 -4.9055915 -1.3477571 -7.81993 -6.4381104 4.811093 -6.8380156 12.517872 5.843341 -1.5184603 0.9690209 -0.51319647 -0.45725945 5.2976055 -1.4957848 1.2566528 -2.7909627 12.309625 3.7090616 -8.95569 -8.481123 6.4708734 -3.5358534 -5.377106 -0.23261552 8.649943 4.284638 -3.477435 1.0692167 3.7851806 2.8045022 9.83774 4.7842875 -1.1864599 -4.958768 -4.037993 1.2865485 -1.026069 1.6600119 2.542198 -2.8700867 -3.6153927 -5.9336824 1.7121584 3.8615665 0.8830905 -0.87574416 2.679926 -1.5625086 7.920474 2.435319 0.25422257 5.3508472 3.9331417 2.0647256 4.5275226 3.146402 -4.631777 2.2123725 3.5648916 -1.8447948 -0.80423045 -5.4606934 -7.4215765 1.9251331 -15.265809 1.1857224 -1.6524122 -2.6115763 -2.6706648 3.2198293 -2.0407913 6.7786536 -3.8332062 -5.08081 0.44397938 1.6754729 6.084721 0.69475144 1.7474926 -0.7864734 1.7961928 -5.3124857 -2.6588957 -1.6735613 1.5822119 -2.0777352 2.6041543 -2.1696143 -4.572116 3.3664632 8.240076 3.7107677 3.068944 3.2502904 -4.6174884 0.25290668 6.5258026 -7.775005 -0.8638333 -3.941949 0.24570976 -5.902076 -4.171635 2.1108136 0.6016927 1.1342652 3.0709105 0.7920766 5.722782 -0.16077247 -3.0392392 0.38524133 4.2939873 5.5879545 10.441849 -0.06918359 1.0890988 -1.6866724 -0.013084501 -2.7229252 -6.1955733 -5.101806 0.2530476 2.031068 8.332197 -1.4081465 2.3515472 -0.52990645 4.705566 -1.4283184 7.322324 -1.0342798 6.45739 -4.7205715 0.4062069 -7.5464416 2.8488078 2.352103 2.6627004 3.5693307	Pentosidine is an imidazopyridine having norleucine and ornithine residues attached via their side-chains at the 4- and 2-positions respectively. It has a role as a cross-linking reagent and a biomarker. It is an imidazopyridine and a non-proteinogenic L-alpha-amino acid.
129626751	0.62999797 8.661029 0.33055198 -0.5045839 1.1821152 -13.742032 0.7939395 5.633436 4.3289704 4.3729577 3.3311565 -6.1847043 -2.946702 5.5406885 4.091784 -3.4969678 3.79009 -1.7007612 -13.916915 9.074359 -5.1976647 -9.097178 -9.451588 -5.1446342 -4.6784744 2.5838728 -0.6047163 4.4777756 -0.79020107 -7.265792 -0.994236 -1.1050563 4.5745153 6.0467753 7.6292353 2.607436 1.0786326 7.079872 1.4113088 0.71156293 -7.650238 5.4201274 -2.5216053 -2.2376392 -3.980362 2.3472881 3.7681956 -0.36746386 -4.243259 4.5367045 8.069871 -2.8767316 4.3935876 4.3118534 8.691134 -1.4040639 -4.9968863 -0.5718534 -4.0412827 -2.2641344 4.1670547 -5.3601174 2.3137965 4.872283 -5.0650525 3.2636518 -0.18138143 0.40345925 0.040466428 -1.2205153 1.744182 3.763331 -9.080826 1.4986498 -1.4239279 -2.3971627 -11.188434 3.4412837 0.9430414 4.19738 -0.3656721 -6.3357406 -3.0513515 0.8453363 -0.9896468 -1.0107465 4.7754097 2.7532794 3.8398452 -0.045649998 -2.7799335 -1.1037487 0.99150586 2.4976025 -1.6225377 -1.2862158 7.854814 -2.433483 -1.8576522 -2.796138 4.537435 0.7429585 -8.296092 -0.8069438 2.1247797 -0.60589564 2.3908489 -1.383558 2.1118944 5.502607 -1.49755 0.9334508 -1.6259804 -1.2277062 8.304105 -3.0174088 1.8122579 1.2992219 4.807371 6.6068034 7.469652 -2.1268947 -9.3334675 -0.77993727 4.0659146 -10.020168 11.419938 6.197131 -2.7981515 6.187489 3.592005 4.16356 -10.043196 8.556619 14.233774 3.4264395 4.0635023 -3.8712423 10.922302 8.898362 -3.29235 1.2640145 3.493954 2.8350885 13.456336 -7.418641 -4.3782783 9.2541065 -7.72737 4.0242033 8.172648 0.07953307 -11.436367 0.16126694 -0.2749899 3.7494497 11.582224 4.651856 10.714545 -4.9220448 -7.436999 -0.28440645 -6.193541 -0.8658893 5.0838823 -6.4041777 17.459618 3.4677045 -7.5916076 -1.0542748 5.5679827 3.2667513 7.8794923 -1.2755653 -1.0388379 0.7599864 10.3424425 5.501388 -0.060638197 0.40195638 -0.94823706 -1.4029335 -7.045302 -2.6566358 4.364083 -1.8603543 -1.9421155 -2.4386177 -0.12777579 -2.4420445 9.86305 2.972629 2.0753245 2.1683075 -3.7664852 2.7395253 5.1137443 0.18346497 -1.1837903 -1.1732872 -3.990979 -5.3473372 4.7813096 8.710401 2.843204 1.3258523 2.1467395 -0.74334466 4.1101284 7.3752856 0.5363827 2.8835385 -1.8922807 -0.77690405 2.4960968 3.2254827 -3.4905627 3.5880675 7.5055428 -3.984263 -1.0038815 -2.1419263 -5.246255 4.0402355 -4.5103765 -5.410826 -4.493227 1.2566004 3.2663307 -1.3854432 1.965748 5.744681 -1.3413686 0.5044275 -2.504661 -0.64657414 3.6297908 -1.706304 -6.0917277 -2.7626402 0.11859323 -3.479873 -4.7131066 0.17076343 3.552966 -2.7750156 2.5110307 -1.8576951 -2.2347052 -0.97574306 4.419223 5.480724 1.2721684 3.215521 1.2054411 5.4519444 0.3123516 -8.9802475 -2.0431027 -2.0293014 -4.3232565 -5.3050117 -1.0486503 -0.289322 -0.028643101 -2.4315515 4.4486456 2.78548 2.5366004 -2.0079825 0.8965009 3.1115408 6.4592667 2.3137052 9.810031 5.2383966 0.2391618 -2.8532062 -0.63569677 3.4480314 1.6943154 -3.962653 -3.219932 0.35688433 4.9641666 -7.7681136 1.1266929 -2.8205397 3.6904573 -0.22645631 5.1811967 -4.1974993 7.985617 -2.3876731 2.504755 -7.925025 -2.722676 0.42920944 8.230725 6.269031	Pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide is a pyridine nucleotide having 3-carboxy-5-(sulfanylcarbonyl)pyridine as the nucleobase. It is a pyridine nucleotide, a nucleoside 5'-monophosphate and a monothiocarboxylic acid. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide(3-).
56928013	8.264587 26.041855 5.0965495 -9.761655 5.630868 -27.202211 -7.4721985 14.723381 -2.588767 18.648647 24.75346 -17.687712 2.7041984 10.560062 7.702378 -10.17847 11.779202 4.5849047 -40.8609 15.879363 -18.664412 -17.160027 -17.620874 -21.671747 -20.079716 11.152487 5.3063426 25.670486 -10.144338 -17.472168 0.34537035 -4.160025 0.41446683 18.20732 29.523535 12.916409 3.8116622 25.283638 0.37991545 6.796682 -10.053229 -6.7576914 -6.9538255 -8.870216 -25.015741 2.128531 7.1063056 1.6951923 -4.600203 13.106012 26.205067 4.254292 17.680891 15.40586 19.842869 -9.642747 0.6576656 0.30343944 -7.729492 -16.411818 4.771222 -19.175856 10.037761 25.71777 -2.22272 -0.3962326 6.9953156 1.7036281 8.962541 -4.630513 3.9430451 5.2972856 -22.868088 10.23354 -0.72483826 5.9829817 -19.437408 15.994698 8.977975 7.674024 -10.58676 -7.744344 1.6850301 17.715094 3.6370378 -2.5915215 10.797593 5.1941495 23.968086 -17.643736 -2.3861887 0.68798196 14.607744 0.89114964 -7.9997787 -1.7520195 13.358457 -1.3626293 7.5394073 6.700221 13.26263 9.771838 -15.697797 -1.9481586 -7.2101417 2.6387625 1.4155899 1.0738922 11.427951 27.190268 -20.956833 -2.725574 -20.41786 -6.9752545 12.425277 -0.64453715 -9.666589 8.227293 17.985926 20.074493 27.897665 -0.94277996 -21.405502 0.76399434 19.240404 -36.16958 35.099545 25.052021 -8.164764 29.247757 20.31235 -5.8581624 -20.589722 20.759336 32.821995 -3.4016478 11.219314 0.31490672 34.563065 19.81347 -3.559537 -5.2798266 7.703057 19.537394 33.23571 -33.66909 -10.025017 33.573326 -30.16097 2.7322097 15.277705 -1.7234939 -31.139982 6.1092567 -10.152486 7.169055 18.79853 27.143658 34.61586 -14.701708 -21.59834 5.8702 -23.249825 -12.97988 16.473087 -9.036541 30.48248 20.00497 -17.447172 2.048152 6.615318 16.656988 11.720838 -3.3485363 1.6646619 -4.2039156 32.901707 10.573937 -7.5881763 -6.867983 1.3925195 0.0714653 -9.308482 -2.2137349 21.433899 3.310288 -4.7413487 -6.132823 6.163338 3.686933 16.204096 19.138252 4.173702 -6.3217173 -2.1759374 12.570841 7.458142 -0.20069899 2.380028 0.6371479 -7.2652307 -8.632442 13.946375 14.757039 6.1453342 -1.3462279 2.7853723 -8.3076725 13.752908 10.050319 1.1067111 7.2681546 7.0557456 -4.350048 4.4146338 9.0858555 -4.080806 2.6136453 16.878912 -5.1833816 -6.9445004 -0.84131277 -12.806605 10.64616 -28.89654 -5.583327 -12.787977 -0.3895979 -2.2407243 2.4433007 4.031976 13.234565 -7.496712 -9.620471 1.3290837 2.5685139 25.58178 -6.0726643 -10.026234 -10.119908 3.3618124 -1.2486218 0.17271802 -6.9149075 10.859133 2.2740302 -0.46667928 -8.71161 -6.837669 9.550891 21.027145 9.234043 4.111374 2.2787426 1.6188922 3.4599938 11.955022 -22.07366 -13.453406 -7.7734704 0.45868567 -12.672763 -8.388221 -5.873586 8.065845 -2.7015955 14.345047 -0.98857814 15.669145 -8.244849 -4.8638926 4.00824 11.994637 -0.8968581 18.887693 16.797224 -4.213377 -11.07114 7.189587 -2.0781338 -3.9465501 -0.67634887 -10.728701 2.8714812 17.76979 -2.7083507 1.055652 -10.576979 14.422576 1.3328108 16.68256 -3.109977 18.351515 -6.163634 6.4418406 -17.12311 0.11994394 9.174744 6.6836224 8.111178	(8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z)-icosatetraenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-).
16534	-3.468462 14.23945 -9.495194 -5.356615 5.322703 -14.992882 -18.62462 6.2295027 -15.751453 11.333025 11.01631 -9.207277 3.256603 11.180749 12.599374 -5.2395315 4.1716137 2.3689315 -15.564362 7.140188 -11.197689 -1.8746264 0.14906159 -9.45132 5.2372074 -1.7048227 -3.2565312 12.583906 -2.4114735 -14.230029 -5.100781 -2.762908 4.9711905 4.105366 -4.4198995 9.874059 6.4005656 5.55429 0.42731178 -0.7184518 -7.053317 7.9049363 7.6432886 -8.891951 -4.190353 -7.509502 17.453175 -10.56982 -8.318259 6.734003 16.965902 1.3372291 10.063948 4.292863 -4.2480083 -4.2661314 -6.871774 -10.508224 -12.643592 1.5178876 9.03012 0.42834157 -1.3062434 -1.3131896 -2.0663242 7.6479774 -2.126538 0.33882022 -5.637485 3.9843645 -0.14124668 6.3408103 -6.969117 4.552873 -3.8038323 -2.3000789 -5.950963 7.166135 10.895607 14.049961 7.5600843 -8.002966 1.5427369 1.443217 -6.88845 -6.089705 5.7135386 -7.340199 13.602621 -1.1585042 -0.52391016 -14.700868 -1.6094393 3.474543 5.2052393 3.648981 -1.1383653 -3.4181728 -18.489061 -1.0043533 -11.506766 -6.164278 -9.899999 -5.248213 9.759323 0.47163767 1.2166831 -12.680136 3.4309216 4.8210325 -9.469717 -9.617262 -10.184886 -4.4473224 11.598363 -7.20722 12.138811 3.8749576 -2.6836612 11.455648 1.8376184 -6.781194 -8.000147 -3.5147817 20.838959 -10.946784 6.9197927 12.172744 1.6250807 3.6252396 13.98048 2.4525383 -13.214071 2.3146014 5.8630424 5.71554 -9.428258 -15.351813 -4.5420895 7.8147793 -3.8209748 -1.6411357 3.3946197 6.25345 20.5176 -10.206717 -3.2025988 0.17057961 -12.941541 3.198446 22.69975 -18.356098 -21.78251 5.1050897 -4.4401813 -4.233508 4.333355 -3.2034457 0.32532817 -14.517849 1.5821633 -3.9415934 -9.948815 -4.002226 14.387375 -4.380095 18.811132 6.8948636 -9.299422 -9.983108 -1.9880939 -6.724959 12.978786 -0.8483596 12.227195 -10.448789 8.961218 -2.716157 -16.259968 -0.26869193 20.808279 3.100609 -10.246574 -4.9622116 8.202163 4.382427 -19.729992 7.9719725 -5.5456543 0.5503719 17.13186 -8.600681 -2.7619042 -5.652365 -13.771812 -6.0411816 9.9776945 3.110738 -0.21179238 -1.9265189 0.33257315 -28.294264 1.2350026 4.637464 2.8254528 5.0433917 3.5816011 -6.2189007 14.736625 6.1655817 -6.4710712 23.181381 5.794602 2.7812707 12.119514 1.9868903 -8.293936 7.856845 -1.4492279 -10.198406 8.039067 -21.220663 -15.072493 -9.51237 -13.576482 4.600762 17.150385 -6.757548 6.3025236 -4.9547997 2.7537801 22.563128 6.494418 -7.4047875 -6.5211444 1.6424685 -8.122114 0.30869982 4.5959835 -6.524426 -0.08743493 -10.070792 -7.280537 1.6379664 -8.788523 -6.8586807 10.064802 -1.5394679 -11.355492 7.995228 2.4613233 16.648663 12.043705 -0.9130962 -10.472771 1.4736981 9.018228 -4.02426 1.0391945 -14.49661 -4.041005 -3.4241838 -13.025025 7.3585 -16.896637 -4.3014407 -6.4358993 2.3938024 -0.28389424 11.3502 3.664019 -2.6768837 1.8214129 14.798142 20.496796 -14.09009 7.468285 15.818851 4.7164826 0.80576503 -15.951224 -18.544937 -7.5218987 18.516485 9.053841 -4.414821 10.0716095 -1.7442274 7.8398943 -2.2269773 0.3243029 4.086174 12.368258 -3.9102154 4.999624 -5.2305503 6.477651 3.039696 -0.5846232 10.096137	Spirit blue is a hydrochloride obtained by combining the free base of spirit blue with one equivalent of hydrochloric acid. It has a role as a dye. It contains a spirit blue(1+).
102515391	6.0101147 5.885034 -1.2587185 -4.9347796 -5.625228 -7.215169 -7.3616366 -0.22013944 0.46438456 11.298689 5.6327915 -9.878867 -2.0874627 12.604037 2.653837 1.3556489 9.129233 -4.712462 -9.82265 6.627952 -10.306246 -10.960496 -11.625773 -4.3921747 -11.542832 3.6714113 2.207327 19.845982 -1.2254081 -6.942054 2.2936234 0.33594507 -3.9757705 7.289525 14.615727 0.51777214 -2.980048 4.950814 -7.714854 2.2366548 -5.7694025 0.055508435 13.781239 0.62919927 -4.241543 -4.9214034 3.9283235 -0.29303294 -1.3788247 7.85289 7.774763 -5.0944247 7.479901 -0.4859876 3.8723423 4.909609 2.7090316 7.9107504 -0.15023082 -1.6331456 5.632767 -11.420095 -2.0487323 14.124979 -3.6714642 -2.575356 3.8119829 3.7550137 3.853837 -5.083602 -5.245363 6.162327 -8.49044 -1.8209534 3.4210122 -6.487688 -4.9587903 12.30849 3.8984823 4.998054 -4.743087 -1.0592264 -1.0556378 8.051754 4.8640723 -7.5355062 6.356841 -4.347212 15.633784 -4.8378696 2.761609 -1.0437243 -1.3668346 2.2130275 -2.2964735 5.4875116 -0.5120806 2.9120488 -5.3312135 -1.7507174 2.1738749 -8.287694 -9.839306 0.3624131 4.899775 4.784909 -9.638111 -6.065181 -3.6389608 8.562681 -8.965959 1.2750939 1.5230409 0.6293368 5.7790356 -6.614474 -1.6147134 -0.062301636 7.356542 9.640933 5.609557 3.7269719 -4.2819443 -0.94529957 6.474639 -13.787382 10.958995 6.3258376 -6.327851 6.523669 6.4024267 0.4926358 -12.1548395 2.2451365 9.226921 2.3851895 4.295558 4.276521 12.347403 7.1552763 -9.440231 1.5545685 0.6130096 6.6137104 3.9162018 -10.354164 -6.054997 6.691016 -8.608967 1.8951067 -4.1557827 -2.8436477 -9.928291 5.5539613 7.1509542 -3.2974517 6.5156493 8.391136 9.953736 -4.3651114 -8.957201 2.878512 -5.576408 -7.076042 -11.853638 -1.8410946 9.725558 3.1187978 -4.918824 -1.730413 -1.2675209 6.16664 0.558174 1.8738558 -3.5475934 -4.8326793 2.407904 10.930121 -4.538137 -1.5834132 -1.166203 6.7764306 -6.8858614 -1.1533815 7.913507 0.5295143 -3.3371482 -0.4775166 3.9903617 6.1041183 8.161647 9.894653 4.508291 -7.473429 1.4977344 2.2287533 7.8211517 1.9403338 4.1606364 5.5015025 3.2632704 0.28089538 8.629229 10.493294 3.4724784 3.9986637 4.464627 -2.0469809 2.8060198 6.3762484 1.267311 -2.3487482 -8.402174 -8.117013 0.18211055 3.4905815 -0.059637114 -3.9658482 1.8790505 -0.47767264 4.9811745 -4.25787 -4.7581515 2.500212 -2.878199 -7.8555884 -6.15013 3.2829912 -2.1166043 8.790255 0.047509253 -0.83305824 4.9623604 -3.6861439 5.694626 2.950013 6.2897086 0.73370856 -0.9228816 -9.886917 -7.535919 0.11873655 -2.1403391 0.8476605 -3.4012904 1.2923937 -2.993247 4.823424 -4.2422595 -5.128007 4.914442 2.5458245 -3.1657143 3.0240746 1.6265104 7.90272 6.667894 -6.059021 -0.47818673 3.039596 -6.5058184 0.50817394 -5.1636586 -0.80123895 -3.6846433 -2.0654657 4.8302917 -2.056805 6.8827724 -1.4893484 -3.292574 -2.6009936 -4.354244 7.076682 9.168452 -0.82256496 -0.4926474 -0.32341015 -0.46440795 -7.382877 -11.996664 -1.521164 -0.34077358 0.71895826 2.7417905 -8.743575 -13.407877 -2.2710152 11.620932 4.7227774 5.8022566 0.65064704 15.057533 -0.52716786 -4.3833923 -16.075537 0.56597644 -2.8361423 2.772151 7.7649474	4alpha-hydroxymethyl-5alpha-ergosta-7,24(28)-dien-3beta-ol is a 3beta-sterol that is 24-methylidenelophenol in which the methyl group at position 4 has been oxidised to the corresponding hydroxymethyl group. It is a 3beta-hydroxy steroid, a 3beta-sterol and a Delta(7)-sterol. It derives from a 24-methylidenelophenol. It derives from a hydride of a stigmastane.
24778878	14.28685 16.723917 5.863249 -15.831707 4.557371 -14.499235 -11.163557 11.846199 -16.597342 12.942448 24.758278 -15.813237 10.03079 3.501122 1.754284 -14.913194 4.8946724 14.025844 -31.29811 4.7232018 -8.704386 -12.2178545 -2.3628037 -21.729841 -14.159072 11.767146 6.381458 24.461538 -13.429556 -17.337006 -0.3370888 -9.519641 -7.8665133 10.743961 26.206213 15.728649 -4.823752 24.756866 1.6016347 10.81808 -2.804592 -14.67896 -3.672113 -5.6596155 -19.766249 7.678836 -1.0238236 3.2698233 -3.3326488 2.9354575 19.537594 9.134941 11.748431 8.868712 7.6583414 -15.442199 -3.242565 -1.8462086 1.164819 -10.901572 -0.16593306 -18.580729 0.10220841 23.644835 10.022966 4.213685 3.8745952 -3.537425 14.248494 -13.644336 7.202539 -3.198429 -14.343768 9.639501 -3.7762396 3.7788155 -12.984496 15.755739 5.0894103 11.534459 -11.283726 1.0128233 -0.45538956 19.513079 2.9222221 -0.60806936 2.211185 3.4133751 27.3756 -11.181212 6.325955 11.676126 17.115498 -4.061351 -5.2799354 1.6079735 5.5722466 -1.1933646 8.246131 13.55445 13.052524 6.908772 -10.524607 -1.4622221 -21.096052 12.500195 1.2936814 -2.2044592 10.575721 19.34759 -11.720389 4.9137015 -23.420475 -8.005133 4.299273 5.453373 -11.22055 12.527112 13.283957 19.99496 29.93139 -0.2917056 -4.315958 2.5520976 14.311094 -43.712944 23.451036 26.890852 0.8782164 19.949007 22.725637 -14.246188 -11.638665 11.515982 18.401798 -6.773667 9.618727 4.5058126 30.653593 6.7964783 -11.073038 2.6914558 3.8022306 9.022843 25.998379 -34.375526 -8.816724 25.329245 -18.577347 -2.7672377 3.6747997 -0.7575629 -20.21911 6.359969 -4.747829 3.1138859 4.504775 24.496191 35.44723 -2.5420744 -23.458092 14.366302 -9.371302 -14.41304 22.624943 -0.13669099 10.850334 27.544945 -10.18796 14.709262 9.256479 26.005756 -3.0442195 7.6827774 -7.2564645 3.1154609 35.285088 8.709149 -18.911541 -19.888388 6.5872865 5.2633758 -15.578697 -6.236632 13.214931 9.550446 -11.5642185 1.9927442 5.1973195 14.824385 9.223237 31.708542 0.48387304 -6.110811 5.5194383 6.3305798 10.379427 10.954859 12.023476 6.813869 -7.6763806 0.59786576 4.7814646 2.9903877 6.5170674 -11.604045 3.6410184 -6.906274 6.8253555 0.18543966 -9.101652 1.655302 13.437606 -17.221407 2.7490246 -4.3123183 -5.069657 -5.6806173 21.549362 -6.2227793 -6.9107 18.594688 -14.006661 6.850244 -35.35102 4.615495 -15.05667 -1.59789 -7.650875 13.2980175 7.9801445 9.5560055 -4.9839783 -12.327403 5.829078 -1.462754 19.455399 -6.921815 -12.887847 -10.641966 -6.4728274 -4.1946836 6.2812533 -11.381548 3.5634975 12.541506 -0.7856515 -0.55381 -6.279195 18.493925 11.565312 4.1532416 2.3500419 0.28041673 4.070714 -8.242568 15.433982 -10.786384 -17.693928 -13.307197 9.178319 -15.245595 -3.6859758 -12.0697 13.542786 2.7845485 10.754517 -10.35932 17.595911 -5.563824 -12.679671 -6.997794 7.1487956 4.103697 2.9891884 27.395369 -5.3288126 -4.2540984 15.871276 -9.831079 -12.240519 3.9767106 -13.472564 0.72215843 17.669727 11.165609 7.4405556 -4.788459 14.205105 13.1916065 19.057186 8.738182 9.870583 -1.6484698 9.828406 -10.019366 1.7230746 7.784315 10.734416 11.762613	1-octadecanoyl-2-[(9Z,11Z,13Z,15Z,17Z,19E)-docosahexaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:6 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (9Z,11Z,13Z,15Z,17Z,19E)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
50909800	2.2746677 8.530781 -1.0605415 -5.16268 -8.075378 -11.927289 -1.0280707 5.5797815 0.9135394 9.356715 5.349259 -8.657589 -0.104202196 1.0551755 -1.8291624 -2.5401092 13.061672 0.7570576 -12.701587 8.842528 -8.229393 -10.864826 -8.482154 -10.756342 -6.060765 1.3872745 4.445479 12.692389 -7.5624657 -10.072081 -3.0382247 -4.7255435 2.2686746 12.158111 6.825371 7.140879 0.43063235 11.238321 -2.428328 11.734125 -8.918428 2.8119445 8.063778 -3.31343 -8.876583 1.0732597 3.037094 -0.013487816 -7.6862855 3.8048756 9.497966 0.7669657 3.300156 4.9834013 3.9092948 7.755942 0.29892832 3.8395298 0.05172486 -4.0563617 5.311841 -8.977431 0.7984697 11.895719 -5.428491 1.8875465 6.300347 3.5614138 3.0925977 3.1545858 2.5947142 3.5380526 -8.560805 1.7106113 0.91816163 -5.696523 -3.366966 8.388265 6.8872457 8.461791 -7.966203 -8.751614 -1.8199017 9.651012 6.5038137 -8.640963 -0.6455878 7.3493114 15.038733 -5.2801847 1.0040199 1.4716253 -1.8329816 7.6882286 -5.835418 5.5465546 1.270565 -3.909622 -5.161294 2.7186635 3.9181783 -2.7491355 -9.04065 -2.3284614 -0.91464746 0.60322386 -5.971832 -2.75637 -3.489505 13.720399 -5.9738717 0.020717382 -5.447484 -2.140212 8.001939 -2.482187 -1.4783735 3.2574725 3.5037003 9.173072 1.5690608 2.0447316 -9.56704 -4.6168065 3.7290316 -9.694891 13.582974 11.853931 -2.5964108 12.421006 6.9131575 0.49759883 -14.688453 7.554338 16.114868 3.6146498 3.989727 6.2642617 21.66331 6.345037 -6.003996 -0.49949422 0.65262127 9.286203 10.489378 -16.03517 -10.257895 11.952812 -3.6913228 2.2595496 1.2633083 -4.0989237 -9.169769 2.7369757 -0.79513305 4.4445972 13.055268 8.01491 12.254268 -2.5062647 -13.208553 0.8504021 -12.046931 -6.668933 -4.198291 -9.235852 21.382084 8.307821 -11.606765 -0.55066985 2.5737822 6.5481133 7.861814 1.6130272 -0.34557104 -3.3576157 13.845559 13.82527 -10.578771 -2.9827976 4.4440565 -3.597317 -13.929209 3.243997 7.601063 3.1468418 -6.1815166 6.13473 0.99968207 3.4062634 13.98113 9.383205 8.188102 -4.3069043 -1.8196332 5.103658 11.598422 1.8700956 2.4778569 0.22314562 -8.287887 -3.465446 5.429255 11.586737 -0.50697505 -0.4121939 7.7786784 -0.904249 5.660541 8.664748 3.8460343 0.23419407 1.4263403 -3.8817794 9.31909 0.97898376 -8.696116 -6.168008 6.6380916 4.3710284 3.1933584 1.6501536 -9.871829 5.4135714 -14.63336 -5.32136 -2.629168 7.6848073 -2.9802942 1.5540152 4.2737093 4.3256383 -4.046959 -3.5296164 0.20376006 4.8781643 7.3342714 0.37080517 -6.6957293 -6.5401063 0.9507704 -2.999188 -7.649788 1.0875711 0.24487251 -7.5845346 2.4435575 1.7911967 -7.731173 -1.5041306 14.491083 6.2603345 0.122114494 3.2257094 -6.020942 0.77633417 8.261671 -7.5111656 1.9929388 -1.5408599 -2.4394631 -7.5770454 -4.009002 -1.808339 -2.50439 -4.3099375 5.5637407 -1.1481457 7.6617293 -5.5053735 -0.5999222 1.3689859 3.018935 13.699257 11.518273 1.6246119 -7.3410087 -4.533524 -7.8791633 -5.2999926 -13.931187 -1.4812787 -3.7440426 -2.5103464 6.9397936 -6.931741 -2.894486 -1.1155385 9.124202 4.055997 13.468458 -6.906535 15.534852 -3.9708333 -1.6193738 -15.830588 3.1447809 -0.6578399 11.707191 8.229012	Achromobactin free acid is a tetracarboxylic acid obtained by protonation of the four carboxylate groups of achromobactin. A siderophore biosynthesized by prokaryotes. It has a role as a siderophore. It is a tetracarboxylic acid and a N-acyl hemiaminal. It is a conjugate acid of an achromobactin.
13074022	2.2082536 3.9002528 -1.7510548 -1.4992086 -3.2296126 -2.522956 -3.4115522 -0.30674276 -0.75134516 2.7227056 3.4266543 -2.4196355 2.3798351 6.6895556 0.6579443 -1.6701057 4.641056 0.27721885 -6.334255 2.3706 -0.11479622 -3.6851263 -1.1961695 -3.088122 -2.591673 -0.009312779 2.0715501 6.156826 -1.6837722 -1.5067098 -0.41612905 -0.36594158 0.03061217 2.5167372 4.9786277 2.325667 0.3006696 1.7276199 -0.8402557 -0.3793447 1.1569937 -0.8306677 1.3997126 -2.4762933 -1.2067842 -1.4087405 1.1825998 -1.4122 0.3751976 1.6105996 3.5772138 -0.506227 2.2803092 2.5317843 0.031550944 0.41255638 -1.6653763 -1.0564169 -0.46390623 -0.352551 0.39454395 -1.5821956 -3.022522 3.4383652 -0.19057693 -0.15447305 1.1728699 3.4207184 0.7132871 -1.9110961 1.8844285 1.21149 -2.2998846 -1.5351222 0.6435454 -1.1716285 -4.0627713 5.0973315 3.797909 2.6702116 -0.78353363 -1.4433687 1.0644723 3.279423 0.46149713 -0.6765292 -0.12218463 -2.555809 4.949593 -3.8964076 -0.5285901 0.09379582 1.9333284 -0.401389 -1.4625124 1.6899352 0.72230726 1.6303675 -0.9854293 0.27514446 1.2585692 -5.1710434 -4.6971703 -1.2231295 2.334837 1.9202087 -0.45605493 -1.2143278 0.6275492 0.584705 -1.5982441 0.26432574 -2.9170618 -3.0131676 1.8535107 -1.9643991 -1.2084228 0.46588153 2.2239034 3.9901934 2.9841084 -0.1915426 0.37123823 -1.2674296 3.252001 -6.4818373 4.1249504 1.257354 -1.6664127 3.3359802 3.2739778 -1.4773192 -4.014882 0.5528152 6.1299286 0.40347588 2.026647 0.61735284 3.7611008 5.902469 -1.7716551 -0.37156755 -1.3802416 2.6774864 3.5976503 -4.5120583 -2.0842378 2.1276984 -2.8775456 -0.3993168 0.14293358 -0.91003954 -7.6434784 2.0242448 0.2377164 -1.872373 1.6421207 2.7340765 2.48632 -4.0555654 -3.4338014 3.7273402 -0.5202303 -1.8061965 1.73458 -0.3727365 2.6424189 3.6799355 -1.4903536 -0.8174663 -1.1964183 3.3528786 1.2687116 0.31795543 -1.5495186 -0.25728858 2.5847511 2.9105413 -0.01723066 1.6219414 1.0074172 0.120188445 -4.131563 -1.9016168 0.79757375 -2.132479 -3.3484094 0.81466365 0.9151401 1.406955 0.784188 3.64252 1.2698295 -0.831735 0.21826749 1.9338996 3.4144847 -1.201324 1.2571791 1.7646489 1.3628429 -2.2147584 1.1748707 1.895677 0.08972295 0.61835307 0.61216736 -2.753532 2.2977107 0.17288233 0.76215094 2.589307 1.7019529 -2.1082766 1.8574466 -0.06182933 0.9228418 -0.92841864 0.7454602 -0.7247984 -0.123594634 -0.51844335 -1.0212159 2.241611 -4.02391 -1.1530118 0.72011447 -1.4054346 -0.11323471 -0.7178607 1.8923823 1.6395894 2.8384993 -2.051886 0.4941931 -1.0998679 0.3810686 -1.2938983 -0.50453365 -3.1235733 -1.7024739 -2.1850696 -2.3633804 -1.4159867 -0.2667038 0.1197116 0.006003469 0.77925366 -0.8024428 0.39747316 1.252597 1.8176516 -1.2383595 0.45009497 0.5861371 -0.44003832 3.6825697 -2.6310878 -1.0078577 -1.3691653 -0.6464037 -2.1713436 -2.98675 -0.39528763 -3.1435502 1.5485108 2.5153134 -0.12432399 0.91417027 0.6482045 0.005932346 -0.8501331 0.59199315 3.302366 -0.5527517 0.81555486 1.2482688 2.567667 1.436397 -2.5673435 -6.0017333 0.659551 -2.743658 1.8750774 1.7434343 -1.0381726 -1.175438 0.23870862 4.850899 2.4568734 0.052571982 0.9528339 3.9917967 0.6428001 -0.08665869 -3.1364553 1.9775639 0.22206083 -0.0812012 2.796931	(Z,S)-cinerolone is a beta-hydroxy ketone that is cyclopent-2-en-1-one which is substituted at positions 2, 3, and 4 by (2Z)-but-2-en-1-yl, methyl, and hydroxy groups, respectively (the 2S enantiomer). It is an alicyclic ketone, a beta-hydroxy ketone, an enone, a secondary allylic alcohol and a monoterpenoid.
16091058	-2.2732704 12.768803 6.5812893 -6.9194922 -4.3645654 -31.881716 0.50390875 2.5369816 16.66299 14.108239 2.99831 -10.595303 -10.495845 18.40845 11.188194 -7.876607 17.282192 -12.924596 -49.812866 13.65312 -9.918598 -26.924242 -19.327074 -15.900391 -21.387003 2.2802837 5.053988 23.806692 -1.8117402 -12.801043 1.4412181 -0.834828 6.9075317 16.824955 37.333363 3.2536325 -6.5938325 20.470285 1.6798617 0.2914155 -14.652719 0.5010158 -3.0843077 -3.7779057 -9.527019 1.7945796 -1.0767586 11.026724 -1.6229011 37.46998 15.878254 -7.0538473 22.80703 5.397072 28.358559 1.8837652 -9.363863 13.510068 -5.903753 -7.551205 9.695988 -17.37376 0.7121177 19.263058 -9.967061 1.1228409 7.520245 3.7712533 6.0029883 -14.2849245 4.624481 11.066968 -23.151947 11.468357 -1.0209653 -8.576484 -31.17053 22.37359 1.2402315 0.985208 -18.82068 -9.467205 -7.7047405 8.60133 9.743034 -2.6071827 16.243559 2.366268 17.66864 -8.41753 -3.3221838 1.5041206 6.9532356 4.7439537 -1.6084257 -8.814902 16.70402 6.320317 4.978608 -5.1224113 18.717993 -1.2655205 -25.24309 -3.3495092 10.26702 12.33082 -1.4919475 3.058153 7.6214414 10.996265 -13.970519 11.232012 -1.532495 -6.9988837 18.45117 -18.075329 -12.245932 9.150612 21.65589 20.800018 22.332176 6.366741 -11.966641 -3.3601859 8.769949 -43.987377 30.019093 17.456266 -22.766434 20.039211 3.313098 0.2929328 -25.58243 28.683725 40.855995 6.4112835 8.04991 -1.6022034 35.870136 27.356865 -21.58547 0.43581623 6.3692307 11.425624 39.56913 -28.818977 -16.6869 28.118042 -32.735954 6.5966215 10.331852 4.6017914 -25.94298 13.119148 2.2237926 9.369276 30.724312 26.021004 42.94986 -11.442848 -37.4606 7.105912 -14.001122 -8.803082 9.409009 -1.9767303 46.580574 20.742893 -19.286192 1.252741 15.903743 26.541739 9.417303 -2.7845423 -8.330883 -1.636101 28.056013 23.57065 -8.410219 -4.968721 -16.218624 3.0607138 -19.900845 -0.8307028 9.2340145 -5.517074 0.8102021 -13.003083 5.1597867 -0.6660292 11.465699 18.368896 6.415388 7.3039494 4.422842 15.200862 7.8018274 0.65782744 6.036705 7.846527 1.0069032 -0.47726974 13.829825 24.433693 6.0924892 -4.561139 -4.934791 -3.1925788 1.4544482 12.446814 -0.4537568 -0.2142981 -13.051262 -14.716246 -5.2228446 11.2227335 -0.4447144 0.7844445 15.1831455 -11.367376 -3.819467 4.3307843 -4.653559 18.287453 -17.874578 -11.471449 -19.607382 5.412452 9.4033985 8.3683195 2.3632135 5.440552 4.820007 -2.2729723 -2.326539 2.2942812 23.066908 -5.5083475 -25.37573 -17.10866 -7.515073 -0.765357 -0.481273 -7.161265 12.695938 9.468908 1.7382396 -12.095733 -6.445588 2.47735 7.3511686 6.5436716 -8.776791 10.819651 13.400474 11.653817 4.6028185 -29.536324 -13.78761 5.159138 -14.721188 -14.612016 -0.038823858 -3.9545324 2.9386935 -2.0203788 17.003977 8.497306 18.14777 -4.1661525 -3.7826953 -1.705793 4.025657 3.846559 25.38134 27.855799 -3.4369113 -7.728115 14.361816 8.476971 -9.324616 0.33670592 -6.247675 -2.052057 19.686602 -14.688373 -13.328183 -10.839368 28.520517 13.86768 11.84395 -4.4683814 33.799026 -0.23231816 6.3958197 -26.264994 -0.9452495 -0.25717965 14.604928 7.8942804	Attenoside is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to two disaccharide units at C-3 and C-20. It has a role as a metabolite. It is a disaccharide derivative, a diterpene glycoside and a sophoroside.
5870	3.2510996 4.24025 -2.7936916 -1.3948537 -1.7711155 -4.851072 -5.3864903 -0.41073087 0.20653713 4.0243635 5.981419 -5.215254 0.13886768 10.869703 2.841837 1.150503 7.6262507 0.04317838 -6.5617604 5.515658 -4.933924 -4.6256714 -4.620207 -3.124395 -2.7590382 1.2953355 -0.7636829 11.174015 -0.5508605 -2.8154454 0.9451772 0.73444927 1.6032921 4.2420106 5.216047 0.14873448 0.024510372 2.8658533 -2.8513596 -0.8433594 -4.92954 1.8103755 7.483558 -2.572997 1.0564606 -3.9539182 4.8934536 -3.2257686 -1.7731102 4.0958753 4.3840814 -2.1720011 2.7206187 0.21633124 -0.2015979 5.032507 -2.0901852 1.974255 -1.8715578 1.0181495 0.8027321 -2.219402 -3.8690274 4.324944 -1.2851617 -1.4203901 0.8410028 3.2885907 0.48677367 -0.7131501 -1.6775103 2.539058 -0.5273699 -1.038742 3.343708 -5.6313033 -3.3839798 8.559759 6.182354 5.261888 -0.49249685 -3.1163204 -0.7582699 4.228975 1.4930811 -5.3166194 2.0379603 -4.0297337 10.787896 -5.2117486 2.9608946 -4.113422 -3.7716973 1.4054923 -1.918836 3.231616 -1.746411 0.5682329 -5.220197 -0.790592 -0.23636797 -8.813049 -7.7045856 -0.26415765 6.5751553 2.362944 -5.0756717 -7.025306 -3.3615215 4.83794 -5.7972283 -0.47775757 3.512839 -0.75923514 6.9849663 -5.386256 1.4013152 -1.1683838 3.3974438 6.2250533 1.721437 1.7910597 -3.856881 -2.8907058 8.737837 -8.079538 6.8002996 4.4510307 -2.5143588 5.8346267 3.1247246 1.4941366 -8.323253 0.24711417 7.9140787 4.361513 3.5042224 1.6629694 4.337705 6.5371513 -4.8217745 -0.22844037 0.48060524 4.5402956 1.821835 -2.8220544 -4.248301 2.4457107 -4.0283246 1.2265364 0.66510576 -3.0537329 -7.3268886 1.3657645 0.9130318 -1.1616354 4.946005 0.6461947 2.0316775 -5.098992 -3.7878978 0.7876816 -5.919179 -2.9708493 -4.650534 -2.9373398 6.901417 1.6015953 -2.2844858 -3.5937445 -2.308144 0.7437825 3.00213 -0.15745947 -1.2196039 -2.7920861 -0.9114295 4.01093 -2.7090485 4.333621 1.6658804 3.3679633 -6.9168277 -1.2594155 4.5862517 -1.156839 -2.460954 0.74979556 -0.02928783 2.2570026 6.0473447 2.0448306 4.0535774 -3.306963 -2.063292 0.70754623 5.334768 -0.97050524 0.43435878 1.3935347 4.1171756 -3.9970238 4.29047 4.0237827 3.6590526 4.138406 1.1528379 -1.1010236 1.6746968 4.083625 -0.4513971 1.8399993 -1.4897578 -2.6444054 3.7836587 2.2568343 0.27699593 -2.5124457 -2.309132 -0.03413394 4.85667 -7.5651155 -4.6620593 -0.9994456 -1.1075845 -4.8370547 1.2968866 -1.6736612 -0.24875328 -0.0017012581 0.7786559 1.9682235 4.9622345 -1.2136629 -0.8356997 2.557348 0.6234639 1.7641813 0.51994735 -4.6557007 -3.7126024 -5.122149 -4.916356 2.0090437 -4.3407845 -2.0613532 2.5400562 3.716333 -1.6085339 -2.596238 2.067445 4.0972733 0.18241435 1.8769205 -2.4717212 3.7775037 5.1603823 -4.004786 1.05762 -1.4073907 -4.5772204 0.030899681 -4.886896 1.4964361 -8.824698 -4.570219 -0.48854965 -1.4373782 3.1398814 2.0357068 -0.016582988 -2.0173833 -2.677733 8.844644 7.502925 -3.7770996 0.37415048 0.6087652 -2.4469178 -5.392207 -9.195824 -6.8618255 -1.8688906 3.4364133 1.781632 -6.8765974 -5.030315 -1.2488768 8.005735 2.7878292 -0.23603727 -1.133304 9.115552 -0.03946569 -0.74773896 -6.8520274 2.642405 -3.7553272 0.5464532 4.9467425	Estrone is a 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17. It has a role as an estrogen, a bone density conservation agent, an antineoplastic agent, a human metabolite and a mouse metabolite. It is a 3-hydroxy steroid and a 17-oxo steroid. It derives from a hydride of an estrane.
8944	3.1745574 7.822034 -0.7851186 -4.8408914 1.3174505 -5.9879165 -10.561135 3.7688391 -6.1553936 5.1133146 7.055069 -7.119605 1.0523007 7.461233 1.3674828 -2.6203363 6.4778466 1.9649187 -7.6352177 4.4164996 -4.9024496 -0.06734608 -4.656752 -7.288419 -0.5836395 -1.051323 -1.4460982 9.40617 -4.80595 -6.1965294 -1.0589174 -0.8624247 0.07634476 3.75776 1.8205676 2.3034651 2.5433433 5.541223 -0.5719249 -0.12507287 -5.329864 1.9130006 7.4171853 -4.083877 -4.2270904 -2.2313206 5.6523414 -3.8404272 -3.063128 1.6123004 7.279188 -0.05965759 1.1787248 1.6080979 -4.859827 0.44402045 -2.9087558 -4.101856 -5.3291774 -0.48590282 2.2635212 -2.717618 -1.6113949 7.193824 -0.56952506 3.1164856 -2.5854352 -1.4826058 0.6213598 3.8173075 -1.666193 0.69665885 -3.1297133 0.7625799 -0.14707361 -1.3793901 -0.71791244 10.661253 5.810631 8.569281 -0.26843247 -4.89563 1.4245942 3.4307544 -0.7239597 -4.0029883 2.9753344 -0.8816788 11.508072 -3.2739098 0.50436634 -4.802179 -2.77737 1.7325704 -1.0932965 3.5250173 -2.7251534 -0.78353834 -7.0111628 1.5430442 -2.6775837 -4.237934 -5.26979 -1.8176489 1.3181976 3.4090505 1.8648589 -7.6919613 0.24220815 5.059742 -3.0480714 -3.0010452 -5.414433 -2.2298977 9.702742 -3.983657 3.4939399 1.013091 2.0392501 6.3848567 0.6180849 -0.29915944 -7.2455387 -0.5102109 9.322609 -9.029947 6.295047 7.505823 4.1232095 4.3255615 6.269937 0.46241412 -10.264761 5.22191 7.7617455 3.6997557 -2.13445 -1.7831681 4.0088425 4.024244 -3.3507442 1.1985304 2.2292027 3.6364827 9.483939 -6.954869 -4.1106896 4.985714 -5.751674 3.5404985 7.187305 -4.706013 -8.68533 1.3078123 -2.3631387 1.3444184 2.8680854 3.1421504 5.567851 -6.5118017 -3.1488395 -2.2950764 -7.523209 -4.4201503 2.0004027 -3.005204 13.666305 4.802347 -4.141008 -1.827744 0.76231587 0.11234064 5.656792 -0.25324786 2.5794384 -3.3930428 5.6321797 0.9962222 -8.856656 -1.4534309 7.207895 0.77210766 -7.1197357 -1.0570366 6.413205 2.2781599 -5.886585 3.428168 -1.8469113 1.1228154 10.203364 -0.82177705 0.8470273 -4.0277495 -4.6761646 -1.5713558 4.0641136 0.42363024 0.552803 0.60510063 -0.0440429 -7.7915616 0.9254922 3.3574455 2.966013 2.499348 3.6162162 -2.2949924 5.77037 5.4268427 -1.5463495 4.6478696 1.785932 -0.28643626 5.912723 1.2139164 -2.96344 -0.81994325 0.43531838 -0.5284723 4.651373 -9.506849 -8.033221 -3.7760434 -9.595444 -1.2970724 3.5114808 -1.9844548 1.4184682 -0.8874891 2.0465875 6.7814727 2.8730996 -3.2382631 -1.3892361 2.9725215 -0.15394977 0.5450923 0.8110331 -3.2999113 0.86158895 -5.647773 -4.758812 1.1223352 -4.3103776 -5.1304827 3.4832973 1.348082 -5.7744303 2.7800512 4.6241455 6.01589 5.2030683 -2.296983 -3.707513 1.9892219 3.7542138 -5.769593 0.60142505 -8.58645 -2.343714 -1.2702454 -7.1059103 3.2160597 -4.4687257 -3.4260201 -3.2180777 -0.025514707 2.7420192 4.4743767 0.5399008 -1.0220345 0.5841299 8.730413 11.87014 -4.222876 -0.5609087 3.286048 -2.792232 -1.849627 -9.1669655 -8.790233 -6.4355235 5.485838 3.2964573 -2.9855747 4.3602867 -1.9513552 4.8545876 -0.54775304 3.8327844 0.7737167 9.999923 -1.6464673 2.1656404 -7.0391417 1.4916778 -0.7066713 -0.04079853 6.1931777	Anileridine is a piperidinecarboxylate ester that is the ethyl ester of isonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It has a role as an opioid analgesic and an opioid receptor agonist. It is a piperidinecarboxylate ester, a substituted aniline and an ethyl ester. It derives from a N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid. It is a conjugate base of an anileridine(2+).
71684549	2.1022942 4.359766 1.8893048 -8.885912 3.7374244 -7.000042 -3.499071 8.246076 -7.305755 6.57548 8.915237 -10.391384 1.8212394 -4.0528727 0.27363312 -7.811816 -1.4351642 6.342755 -12.493962 0.8717866 -8.528609 -5.4279265 -0.91092527 -17.428427 -2.529843 10.238623 2.706465 10.956445 -9.732592 -7.4259033 -0.77716756 -6.168446 -1.5032984 9.5627365 8.465941 8.851035 -5.8741937 18.805813 -3.516225 8.87063 -2.828304 -12.040132 0.7567347 -0.44532314 -13.904773 1.2155696 -1.4068655 2.7644255 -2.85743 9.313476 8.041221 6.489844 9.120876 7.9076405 4.1478357 -7.69209 0.28212038 -0.13304608 0.9978937 -5.6577215 -0.36381614 -11.227418 1.3266784 13.496707 5.458511 0.5018036 -0.44606417 -1.493806 4.426577 -3.1791902 1.4495206 -3.320805 -5.0882945 6.754358 -2.661791 -0.9166548 -2.2226279 8.514436 4.0412188 3.4814985 -7.271403 -3.5173674 -0.52039915 10.119248 2.6870162 -0.79481685 0.5385034 3.798285 15.144626 -7.291312 3.3569708 7.9856687 6.2735677 0.23708063 0.87664086 -1.8473871 3.7054725 -1.6722183 5.0055237 10.410099 3.2739387 6.901791 -7.8120093 1.0498068 -9.6381645 6.8167324 0.48435533 0.66289556 5.8222666 11.669532 -10.604008 7.098736 -9.780096 -3.306345 1.4265056 -0.7838629 -2.1096206 5.9705358 4.5786095 15.835862 15.763838 4.1546636 -7.601047 -2.378556 6.4978456 -18.382229 10.068412 11.487589 0.7550668 10.083448 15.52511 -10.098487 -3.7580173 6.148118 7.933337 -5.026542 7.0128665 1.8598872 16.747992 0.83731437 -9.053123 1.4055252 2.2843008 6.315486 14.544649 -18.099724 -7.924361 14.062012 -10.640742 0.8274564 4.786246 -3.083067 -5.439251 2.882038 -6.8639245 3.8918982 7.40938 11.317946 18.549707 -1.4470742 -12.557471 2.9651282 -8.672721 -7.479503 10.646358 0.3858358 6.2442284 11.509943 -7.573778 7.7677226 5.3023915 9.990557 -0.83877337 1.620254 -2.8891408 0.19821303 17.778212 7.7974477 -15.989753 -15.5762825 2.304712 4.4004407 -6.113665 2.612821 9.794254 7.828165 -2.2250218 0.3853357 6.3824377 10.824603 4.159943 17.01205 -2.2415762 0.10085554 -1.0713822 1.7830832 3.7887673 8.875363 6.1877 1.3777303 -8.747294 -4.211034 6.4356956 5.7794476 1.6025667 -8.501153 0.93643874 0.73015654 1.1125844 2.418625 -6.524981 0.53477335 6.4271803 -11.422267 3.0231364 -2.290859 -8.334247 -4.0678067 7.987735 -4.9641747 -5.1330495 9.29658 -8.451094 6.1699924 -20.85142 1.5247356 -6.238161 2.3723102 -6.556514 9.253652 -0.8728612 3.7107732 -7.226239 -5.19362 1.1579427 1.2155608 14.093968 0.17432038 -6.1999793 -0.032433435 -1.0295012 -3.7563329 3.128402 -2.71402 2.0756428 5.081266 5.513206 -4.6418276 -6.3100452 10.264488 8.955019 -0.097632736 -0.039732516 2.7692227 -0.6082107 -4.929135 9.173851 -9.2015 -8.624966 -6.927429 3.1644397 -8.693825 -1.2449121 -3.8233447 6.288429 -1.579839 3.0374234 -5.6250877 10.427879 -2.9320357 -6.7977824 -5.0498567 2.1095767 5.4761777 2.3413253 12.366983 -5.263356 -4.951474 10.085692 -7.0111246 -8.735539 -0.13594973 -4.0948763 -1.6952631 13.95581 3.7045798 3.4845364 -0.6374578 11.038623 7.9184465 12.974877 0.65117645 7.824745 0.46491882 3.8732023 -8.283257 7.1858835 0.8225786 7.1954103 6.477298	N-nervonoyltaurine is a fatty acid-taurine conjugate derived from nervonic acid. It derives from a (15Z)-tetracosenoic acid. It is a conjugate acid of a N-nervonoyltaurine(1-).
3985	4.881615 6.8536334 2.4967241 -7.232355 7.5168056 -5.950648 -2.2161064 7.1837053 -5.314426 4.36526 9.862733 -10.244152 0.61326206 1.4060348 -0.89480793 -5.987674 -4.3178525 5.7398424 -15.602512 0.8657259 -8.072315 -7.8255997 -1.9697442 -14.044568 -7.2922516 10.255296 -1.0969801 12.581658 -7.6892095 -8.542482 0.46194196 -5.9599247 -2.7930639 7.0503864 9.94829 8.519236 -5.319421 21.041588 -3.754985 6.3531113 -5.2175374 -9.756425 -3.652153 -4.3123517 -13.703771 1.5486506 1.2486577 0.9286734 0.39563763 5.047651 11.14875 1.7591892 9.025809 3.3977492 8.756015 -10.483215 2.1149325 -1.640242 -2.0989869 -6.920224 -0.8138941 -14.124844 4.751145 15.394392 7.4901094 1.3472404 0.57779557 -4.6492434 5.3758926 -3.3512564 -0.95549244 -0.46924025 -6.488166 8.746012 -1.2424413 3.7225919 -5.4083896 7.594813 2.0996652 4.318757 -7.71277 -1.8995125 0.46869296 6.1821036 0.6696822 -1.365388 8.151491 5.9945564 17.892876 -5.3429713 -0.53525126 6.8882923 8.1845255 -3.8322287 -2.375957 1.2992958 5.4385624 -1.0904708 8.702429 10.5563965 8.436422 7.030487 -4.6366463 -1.1959443 -12.962567 4.7296376 2.6533067 -1.6520208 6.1063623 14.956846 -9.461876 4.3813343 -12.916458 -1.4928411 6.996559 3.9604964 -3.121715 3.4865308 7.155094 10.706844 16.550251 3.4979684 -13.155267 0.3215385 5.0014696 -24.635782 13.606105 16.17382 1.3954914 10.801594 14.216393 -9.916527 -6.610773 6.607654 9.450427 -0.1569212 7.004859 3.41865 18.546349 0.34054312 -9.268563 2.263824 0.12340545 5.5188622 17.441744 -18.6137 -3.2224896 17.458073 -11.879356 1.9912994 6.7861967 1.1803561 -11.898902 2.5984807 -7.837936 7.4870033 6.8726754 15.925694 19.904572 -1.2297549 -10.551775 5.0165086 -10.344929 -9.511062 12.908951 -0.3841796 7.6264167 12.191107 -6.5434227 10.525858 9.948514 14.740088 0.2568777 -0.014291182 -3.1663322 -1.6577343 22.221607 6.101881 -12.601072 -16.695173 0.7034917 3.422942 -7.147397 -4.0484495 9.253364 5.741319 -3.8469203 2.5041158 5.4149594 9.565398 5.921652 18.104174 -3.8839874 -1.5455208 -0.8391223 0.83146816 -0.5564654 8.172346 4.061456 2.2814043 -10.644451 -2.413424 4.1888785 4.2472563 6.013091 -6.324544 -0.25589326 -0.9465151 1.2016628 3.1020634 -6.0676045 -3.1495838 3.6059694 -10.06634 -3.9299119 1.0761942 -7.096738 2.6691983 13.5215 -4.433161 -4.1590385 6.506414 -5.706557 3.990973 -21.9293 -2.072378 -7.2114916 -0.65881217 -4.4645724 7.7348714 2.2991693 5.5843773 -6.2013206 -7.1768484 3.082939 -0.24393322 14.992076 -0.20498317 -7.207781 0.70776373 0.43513465 -2.2328951 5.70371 -6.0535445 7.849541 4.0967956 2.059465 -2.2786775 -2.4520369 8.714257 4.443966 2.4846914 2.4503508 1.799859 0.6796703 -2.3987222 5.580855 -11.136053 -7.9698906 -5.6458497 4.2059455 -6.4860744 -0.15296787 -7.9996243 12.551323 -0.996901 1.22979 -8.7985115 8.989548 -4.687749 -6.2608886 -2.704986 4.2374578 0.30623013 6.106994 15.256399 -4.275029 -9.533982 8.86116 -4.697476 -2.0895548 -5.100721 -6.813725 -2.5975237 11.915818 2.855296 4.2451406 -1.5177884 6.5420604 4.5200124 10.532437 4.6091356 8.777318 -3.2886918 8.189895 -10.757185 0.2676327 4.2575235 5.8641458 8.216802	1-octadecylglycero-3-phosphocholine is a 1-alkylglycero-3-phosphocholine in which the alkyl group is specified as octadecyl. It has a role as a human metabolite.
49852343	-7.089649 13.076809 6.509986 -1.6320778 0.8115572 -38.976486 5.17448 -2.0436594 23.699087 8.8927 -1.0099243 -9.036642 -20.068361 13.795307 10.763038 -4.453999 11.612626 -18.23769 -47.862637 22.15387 -12.226942 -31.61136 -21.951143 -8.885215 -17.584335 4.577794 4.647889 12.636314 3.7719693 -12.680593 5.50113 -3.9496205 5.236562 17.62966 34.26125 0.0052924454 -10.51798 20.43128 3.9947107 0.3030765 -21.38641 8.676672 -4.2095146 1.2945473 -5.840361 -1.3837167 -2.3194957 13.650189 -1.3214991 42.412045 14.339072 -6.54726 20.767374 2.2624977 31.728521 1.0366765 -8.44295 20.6727 -7.717327 -3.554782 9.048964 -14.070487 2.4297814 11.143898 -13.005476 0.52937376 9.616284 8.971142 -1.0575999 -15.320506 1.0408478 8.634433 -23.278885 8.807504 -0.3073318 -13.958755 -35.571014 21.889961 -0.43464923 5.8462906 -21.47179 -13.747868 -10.996148 6.743933 11.792759 -5.6422663 17.15322 3.9170628 15.947912 -6.635253 -3.8527594 0.1343635 -1.0717777 7.7235394 -4.7865663 -8.849916 16.792885 5.9040394 1.8219622 -8.162695 20.10297 -3.312511 -26.972933 -0.8712246 19.264744 8.487706 -3.7630658 1.380362 2.2944272 10.773536 -15.938948 12.637603 7.0113945 -3.4852464 28.856834 -19.598112 -7.224358 11.4948225 20.32456 15.622374 17.841902 7.183648 -21.01246 -7.6571364 13.864621 -39.383087 34.04974 15.697588 -25.832052 16.2667 -0.19595271 8.508098 -26.656178 34.529926 41.94889 8.782701 9.279703 -7.540402 31.466734 28.208122 -16.24521 -1.1834005 6.221839 8.497392 42.499897 -14.676006 -15.317374 32.42055 -25.969479 3.517084 16.324224 8.622195 -19.192421 8.993289 0.04692872 9.578183 36.75329 19.043814 39.25151 -9.852977 -37.022198 2.7753525 -17.37195 -0.6179963 11.353124 -4.958936 54.789104 16.618786 -23.36729 -0.77012324 16.744827 23.699741 15.310173 -2.7631588 -6.8125033 0.3200729 25.084097 25.926159 -6.6090837 -4.7171736 -21.791422 4.27998 -19.78463 0.55836874 1.2144008 -8.108354 4.220757 -14.91538 7.30945 -1.5176523 13.058458 10.750639 5.806502 13.321817 2.9309065 12.903472 3.781541 1.7365181 4.7711773 4.881872 1.797231 -3.063874 11.004115 27.795135 9.950223 -1.2787511 -4.3437977 1.9324111 -0.8022425 15.271685 3.9274268 -5.886665 -14.795511 -7.9907537 -10.492125 17.069145 -3.354763 0.6345403 8.294453 -11.221233 -4.2540703 -1.2979896 -1.393618 18.679256 -8.494645 -18.912374 -19.276888 6.765145 8.867845 10.131749 -0.20809902 5.1826105 5.046238 2.5121248 -5.006686 2.9341087 20.343393 -2.152881 -28.028374 -12.880754 -6.3618417 -1.6054692 -1.6134288 -5.3226957 16.575321 5.034636 4.2929225 -14.044853 -5.3304553 -5.978017 7.5209537 6.661438 -12.995846 12.9500265 12.278055 16.624208 0.76253986 -28.492031 -11.806012 8.865112 -14.867238 -11.600298 3.8003511 -3.1572845 3.815145 -6.954221 13.489682 11.587008 21.072376 -4.2228804 2.3501558 -0.88320154 2.8959813 2.2161665 29.538694 26.098248 -4.1487966 -12.96728 14.463966 13.454207 -0.9798451 -5.475485 5.687756 2.2980826 18.947147 -17.722189 -12.092908 -8.228244 24.62166 6.813463 9.975226 -12.941331 34.332527 -4.440468 7.4477396 -30.586714 -5.507451 -8.017156 15.939776 7.2209687	Alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-alpha-D-Galp is a branched amino pentasaccharide consisting of an alpha-D-Gal residue at the reducing end having an alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc moiety attached at the 3-position. It has a role as an epitope.
56833861	-0.57467985 4.731482 1.5231632 -1.4350396 -1.3433789 -11.9728155 -2.5620487 3.6585913 3.6980557 5.4065733 2.8901505 -6.311841 -3.1441457 9.267426 3.5427423 -2.8830159 9.040274 -2.4223347 -17.200508 6.6646204 -5.8158646 -8.316934 -4.8980675 -7.4872794 -4.88279 -0.14428522 1.4752781 8.706938 -2.2880492 -5.6679997 -0.28633612 -0.78630817 5.003208 6.051117 7.326196 2.866785 2.4307935 5.4587884 -0.6595271 2.3816466 -6.058625 2.7387633 2.3478148 -2.2754402 -4.698122 -0.018341852 5.1779485 1.4585456 -1.2379137 9.300201 6.634823 -1.1593606 7.564091 2.158406 5.2955866 1.6097277 -3.0048838 -1.0394281 -3.7393115 -2.3254614 3.2246838 -5.482516 2.5740569 4.556037 -4.157521 0.019446298 1.1375741 2.6726418 -0.3430207 -1.4900227 -0.32017848 5.150221 -6.268518 3.7764833 0.014015853 -1.8040247 -7.870665 6.880603 3.238656 4.372929 -1.8602605 -4.408364 0.06311935 3.1262698 0.80870616 -2.139576 7.4554515 1.5095721 7.062306 -2.7611763 -1.0103247 -3.4279277 0.9904493 2.315254 0.27466428 0.700752 3.86786 3.825415 -3.5188303 -1.0236642 1.0594606 -0.6848196 -8.080838 -1.5676625 5.5786815 1.1557214 -0.17415488 0.90395904 3.170033 5.0710883 -4.786552 -1.3948672 -2.4225936 -4.0627446 7.561013 -5.8825445 0.75897384 2.6986725 5.43672 7.6016283 4.96662 -0.16492543 -8.212189 -1.9949791 4.911293 -11.512666 9.5380945 7.6164494 -3.5788183 8.009132 4.42875 1.4599421 -9.979564 8.091716 13.601236 2.9616752 1.6147183 -1.9768229 8.754698 8.864869 -6.3453126 -0.4903947 3.3239462 5.2714972 16.329187 -8.8879795 -5.4045463 8.76282 -10.060195 3.1543713 9.325887 -3.3076217 -13.661097 3.883213 -1.9949263 2.9968307 8.682144 5.4818535 10.379784 -6.2181625 -8.2507 0.033465505 -8.170165 -4.8184686 2.180359 -2.9857323 19.068426 6.5420914 -6.119033 -2.60769 3.6253319 4.78606 8.006735 -1.6667204 2.126817 -2.5460587 8.665001 6.7900667 -3.8865345 0.89846194 3.1313496 -1.2974646 -5.754666 -0.4681663 3.9584875 -2.860492 -2.2494135 -1.7419411 -1.2319374 -0.78000844 7.9198294 0.11501481 1.113064 -0.0074512884 -1.08796 5.4128165 0.9752384 -1.7478851 -0.4921104 0.92975175 0.59585327 -6.086736 3.1896772 5.782984 0.37175 1.1228136 0.046453476 -2.6764336 5.253824 5.0827885 3.3096306 3.9561267 -3.269415 0.87950313 0.29814285 5.1362896 -3.2823918 2.9518538 3.1340299 -4.568344 0.6453347 -6.184845 -3.935432 1.9916657 -7.458635 -4.865542 -1.5970837 -0.02292329 3.446537 -1.183244 2.789362 5.552414 1.7084996 1.538919 -3.4726317 0.06567292 4.784163 0.8521545 -4.037036 -3.8400128 -0.27681023 -3.7528553 -3.6942515 -1.0714926 3.8619957 0.873816 1.9866549 -1.9545093 -4.7411537 0.4810211 3.9712026 7.9793205 0.7999349 1.4116104 -0.7789436 3.7146754 1.4505632 -9.319964 -3.175039 -1.6887722 -3.7529025 -2.6761844 -2.5182478 1.9036678 -2.8595505 -2.9897504 2.911311 1.2814035 3.732359 1.6579282 2.2517834 -0.38043427 2.331856 5.5417933 12.947748 3.1715617 0.030743703 0.16552648 0.19084664 1.781661 -4.6176786 -5.1374927 -5.191127 1.6302643 5.808302 -6.4654617 -1.2613618 -3.8865976 8.87394 2.5583482 5.250564 -0.9506085 14.212826 -3.9351053 1.4937407 -9.491746 0.39243448 2.38091 4.479185 3.9937575	Bruceolline M is an indole alkaloid that is 1H-indole substituted by a 3-hydroxy-3-methyl-2-oxobutyl group at position 3 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, a ketone, a tertiary alcohol, a N-glycosyl compound and a tertiary alpha-hydroxy ketone.
53355583	1.5034138 4.1444225 -3.2471762 -3.1763515 -7.8841357 -6.422101 -4.684584 -1.5728242 6.190427 6.9759364 5.740296 -2.775671 -2.3926618 10.869471 3.1734562 -1.7149171 11.697948 -3.3492126 -14.033784 3.9744325 -0.0351156 -14.250754 -7.3119655 1.492309 -6.6931653 -1.1384603 0.84995794 12.997767 0.89106643 -8.892307 2.6487594 -3.0068254 -2.8760486 5.90613 11.223596 -0.19751665 -1.4148843 7.367846 -3.536994 -1.7872634 -4.2652974 8.657067 9.744781 -7.787096 -1.7357199 -5.4565535 -0.71515274 0.39938042 -0.26464257 8.325243 8.822714 -7.1308637 6.099815 0.7584822 5.074341 6.061246 -4.7333364 4.5017915 -3.5335963 -0.021266937 6.5527716 -4.408777 -3.1530886 12.549122 -6.686035 0.16502254 5.9464297 5.085845 2.4286308 -3.014127 -3.7073653 3.359218 -10.227699 -0.24016862 2.7384188 -3.6489627 -7.056395 9.146072 5.17291 8.605252 -5.254279 -0.9421181 0.5183507 8.057173 1.5361521 -5.861283 4.230048 -4.812849 11.567749 -4.0614157 0.6489574 0.48247898 -2.2642496 2.63047 -3.9871912 4.191688 3.9851737 4.548858 -4.1085896 -5.403183 4.3305526 -11.097126 -8.792071 0.10774968 5.963931 4.538653 -3.3289146 -10.546598 -3.961938 6.3685927 -5.5790935 3.1408167 -0.24338219 -3.091388 10.575009 -5.2750053 1.6773596 1.971795 4.836007 8.478261 1.5204337 1.9148936 -1.9691541 -1.9580169 7.6951 -15.330703 12.512708 4.286458 -3.1388373 9.800003 4.809965 2.8841894 -12.984417 7.4063478 14.101417 4.5570207 3.365168 2.291073 12.102369 11.849017 -5.1727304 -2.0461416 -3.940144 2.1281815 6.12639 -10.147599 -6.165886 6.2534084 -7.272237 -2.3416004 -2.605401 -0.82922894 -12.177579 4.0825477 5.0665665 -2.331316 7.3642282 5.2474084 8.374729 -6.3931637 -8.35104 2.740645 -4.4932666 -4.028907 -5.8577824 -0.43314803 13.829417 6.6149583 -13.468767 -2.6681075 4.787553 9.664194 2.701007 4.13481 -5.0807443 -4.786625 3.4398198 10.996535 -2.3167512 -0.1522899 -3.5301285 3.3139393 -10.598491 -0.9263543 0.7753948 -2.2577205 -9.815414 5.3716807 2.621871 1.0202051 7.5408535 5.342768 2.8822253 -1.7221526 6.3876314 -1.5596564 9.187696 -1.1774254 2.3712564 4.8055997 0.09325787 -1.5337503 2.4207523 10.900965 2.8997612 2.5604172 6.3228173 -0.6344119 5.1701403 6.2032866 1.0174023 -1.0751684 -3.8934722 -8.271393 0.85294646 3.286087 -0.041541517 -0.15638202 2.2424839 1.7908947 2.0154133 -4.010978 -5.1552367 3.0983505 -3.782061 -5.7288556 -2.6592073 3.3087986 2.4329894 5.480192 3.5892289 4.5125103 3.5549252 -3.592088 0.71137047 2.4190876 3.2462654 -1.0008067 -6.971501 -9.0759735 -3.2720273 2.3761997 -5.1880355 1.8496625 -3.3296938 -4.3969007 0.04493916 3.8098385 -4.5722756 -7.01388 2.7621489 2.3598988 -4.112149 2.8379521 0.76976347 5.5765533 2.1437266 -2.2881432 2.4034674 1.8852196 -6.3495703 0.10345891 -4.318698 -2.189626 -5.132578 -2.3299356 -0.3110227 1.2176579 3.2389998 -3.0613756 1.276649 -4.93358 -2.3915145 9.013027 5.9707375 -2.186778 -1.8322655 3.3784788 -0.7273904 -2.1321619 -11.89759 -2.4006 -0.33301127 4.663944 0.8292982 -6.432482 -8.091376 -0.47429064 8.410953 4.8178186 4.0977564 -2.8138714 14.853748 0.19402683 -3.6419291 -14.654132 2.6615076 -2.6877449 1.4254608 6.784877	(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-diacetoxy-5,6-epoxylathyr-12-en-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide and an acetate ester.
54581245	7.1176233 14.935257 3.69353 -4.8138533 -8.770027 -31.873396 -3.7929323 -3.1684754 23.674877 16.219774 9.616218 -15.440848 -19.179094 27.32841 12.291174 0.3129538 28.475967 -15.0909815 -43.180664 22.83853 -11.868276 -37.41525 -26.071505 -4.6252503 -25.333803 7.3327465 1.260299 28.171474 3.15875 -15.34085 8.2212305 0.84822077 2.3767152 21.620533 40.11302 -2.5208774 -8.588268 20.571287 -6.0963583 -0.6710893 -27.998693 13.531614 19.41123 -2.5313017 -5.9222383 -2.3403585 0.5904309 7.8675466 -7.5176535 34.64874 18.775507 -15.695971 18.989132 1.6573616 23.043371 16.61478 -6.7596397 26.905264 -7.624084 -2.5917428 17.509636 -21.709988 -5.606224 28.890528 -16.038792 -8.317623 9.245045 11.354215 1.824036 -17.714144 -9.046189 6.9295583 -23.872402 3.9567351 9.103931 -15.928476 -24.962955 32.507458 5.5842857 11.543562 -17.012249 -13.852231 -7.889629 15.718717 10.615665 -11.4584465 13.582525 -4.562237 23.87423 -8.94553 5.46674 -4.9541583 -8.06381 7.0896683 -5.1877465 0.8282547 11.348472 8.341944 -9.327045 -12.486963 14.863333 -17.555334 -25.635122 1.3719101 23.101751 15.718045 -11.786645 -14.329344 -3.5952885 18.075655 -20.957424 16.743534 12.072917 -3.6807535 32.79849 -21.456015 -6.4951425 5.5096564 24.54876 21.685837 17.502754 10.37304 -20.143133 -10.097542 22.416388 -44.114746 32.785984 15.54722 -24.73803 20.263077 -1.7780453 6.6464915 -30.158794 23.275692 43.0818 14.927053 12.878905 -2.1708694 33.016506 30.136333 -18.971607 0.60467786 7.5505905 9.95344 31.455444 -19.67024 -21.698471 27.67482 -21.408743 2.5477953 4.5756345 3.1107445 -19.01025 7.2094254 8.411672 8.646856 31.96143 19.824259 36.976086 -13.167232 -32.74965 3.4591053 -16.890745 -3.6373427 -11.360298 -1.9750174 53.75398 14.423542 -25.27468 -8.326493 16.22781 24.775696 10.896123 -1.845738 -8.00376 -1.5336438 13.482029 24.804209 -8.006307 2.6656764 -22.241123 8.225729 -27.372221 -0.7555265 9.2682495 -4.4275513 -3.0063217 -10.620424 6.874684 -0.6229446 20.728144 13.483976 10.11514 0.6674795 8.171996 11.227414 14.033567 -0.3281271 5.51745 6.8711553 5.1092887 4.8637705 14.893084 31.776854 12.934594 5.583724 7.157573 0.6985022 4.5784287 20.57684 4.5993667 -5.8176203 -23.24705 -15.3278055 -1.816522 14.407107 -0.43949023 -4.29389 7.29099 -4.787558 5.3995295 -11.195759 -9.12385 12.122278 -3.882219 -27.50688 -17.070755 9.628193 10.276085 14.156848 1.4900953 6.0867453 9.39068 -2.015947 -0.65324575 7.0465684 20.094856 -0.10360339 -23.185797 -23.32548 -12.842188 -2.1690092 -10.632336 3.5631409 3.3854136 -0.6029868 0.708661 0.69966364 -10.018137 -13.182704 5.8788757 6.0809183 -15.014981 9.048095 10.5766325 25.811228 6.920318 -27.522501 -3.914424 6.3983655 -23.661325 -4.9274735 -3.6768975 -0.92355895 -3.034199 -14.165087 13.734359 5.427686 20.226109 -6.0430074 3.4805553 -0.8842833 -3.6331153 16.949436 31.13441 18.020813 -5.0717854 -6.714281 3.721393 1.1338853 -12.995826 -10.261561 2.7216668 1.7352062 10.506952 -20.902216 -25.058325 -7.493264 28.488842 10.333271 13.992251 -12.795491 44.481964 4.2959466 -2.008196 -38.87301 -0.8999316 -13.602147 14.842429 14.266809	Gordonoside L is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
25245653	3.3270588 7.5420012 -4.3968515 -22.185883 -10.10407 -6.7905765 -9.001358 12.564438 -9.489774 19.841015 17.73796 -12.589219 15.8389635 7.377862 8.83299 -18.712505 10.386603 2.7755246 -29.112116 -15.598632 0.72827756 -13.154677 -10.911261 -22.917034 -10.692628 -2.0699086 7.027466 38.929207 -13.306216 -16.367393 -5.036789 -1.4017706 6.3333344 5.0588107 23.796656 11.943642 -0.8550065 12.942099 0.49542737 0.78365654 12.835787 -9.618716 -0.23537171 -18.295979 -20.466393 10.025416 0.867075 4.1543775 -4.4467306 10.410761 19.21812 -9.501966 21.645874 21.902214 14.087614 -8.558577 -7.7221365 -8.100348 -3.9905593 -16.590332 13.203763 -16.09253 2.0027452 26.44165 -9.004016 9.8577795 7.285726 -9.289107 20.778969 -1.4487697 12.186364 10.530056 -27.576786 5.3728733 -8.559552 2.4769511 -16.273672 5.9713254 10.452511 -12.315116 -15.2447815 -0.51354015 -7.564705 9.524368 4.178329 0.48447412 4.7809362 -4.658394 16.877653 -5.405847 -3.3897507 9.601995 23.61896 2.3757954 -1.4739431 -0.507663 15.68295 0.32699832 10.138052 -3.3441942 8.684688 -0.86833763 -17.877962 -10.931173 -13.84618 10.8540535 -1.9193537 -5.479771 15.676209 12.062403 -10.03183 6.1939974 -27.189394 -3.804456 -6.550634 -8.73307 -11.587682 7.1499786 14.536507 29.17724 24.226088 3.1042922 19.444853 10.484944 4.5556493 -37.99137 21.780737 23.183239 -3.6466765 21.857924 15.278006 -6.0675225 -22.353157 14.456287 22.140142 -5.595068 -1.0081981 7.998363 44.712933 21.535967 -16.940878 0.7824579 -3.6139781 17.701666 14.691791 -56.850346 -5.9501348 9.580549 -33.9419 5.2904634 -13.633431 -0.7871582 -37.355946 14.778773 10.481825 -4.603449 14.838238 30.467064 39.52823 -15.066968 -35.697052 10.769107 -6.68773 -23.150238 8.043552 -3.1774132 3.2177014 25.093548 -18.91636 7.196852 11.113712 25.583698 -3.4372776 9.209985 -14.948591 -8.995175 29.283686 21.596828 -12.267365 -15.882865 0.4625006 1.6989374 -18.857792 -2.955167 20.871939 7.3678355 -11.531767 1.7340391 1.6501994 6.6346774 0.949591 33.393124 10.480765 -9.4032955 1.7066125 3.6843863 17.922304 2.0910168 4.4460363 11.529109 -4.745591 1.1173928 12.991802 13.798193 -2.7859514 -6.029704 7.001495 -9.046069 8.463009 2.639175 -16.832172 9.130433 1.1759676 -23.596067 10.330426 -7.4236164 7.7532277 -2.6777694 22.18581 -4.567722 -1.259863 23.28263 -18.456894 11.563949 -31.993395 14.491431 -8.947067 6.2161417 -1.9442755 6.7986436 2.5792282 6.7014728 -11.400252 -15.3362875 9.37508 3.563095 11.306698 -15.006753 -10.424307 -20.034176 -3.3852398 10.064518 0.6721805 -10.657181 -4.1796455 9.90367 -0.3315087 0.78141516 -8.293365 22.203268 8.1495495 -2.9513566 1.8307066 2.8083622 4.6060166 -7.769236 13.892076 -15.961956 -8.096944 -7.888076 -3.7175393 -26.088213 -10.44628 0.20281285 2.6722047 17.269196 9.549355 8.117476 11.921412 -7.164947 -12.455946 -5.61038 12.544865 7.6511602 1.3305259 19.479248 -0.86083186 0.82022655 11.272497 0.18396184 -25.04457 23.383963 -17.425104 -5.720042 16.558477 -3.7462626 -2.9649048 -5.5198264 25.918823 19.608028 22.309128 10.536559 12.969994 6.672489 -0.40355033 -14.289778 4.923364 12.532838 7.4229445 6.035211	Undecaprenyl phosphate(2-) is dianion of undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of an undecaprenyl dihydrogen phosphate.
121596238	-1.3799026 2.652968 0.27429396 -4.4947987 -0.40534523 -5.494413 -2.2234108 2.9477348 0.0043900013 1.0814284 3.5771518 -4.527127 -0.066789195 2.533237 -0.02586928 -3.0324605 -0.07821903 -0.7394377 -5.088706 3.2222188 -5.110244 -2.8426971 -5.4526343 -3.0718977 -1.7614698 0.49088076 1.5702369 2.7280002 -0.8642836 -5.5149274 0.8474451 -2.2715788 1.143587 1.5925765 2.2926452 1.4103034 1.8755203 2.3951802 1.12891 2.781552 -1.0557259 0.021089375 -0.4241074 -0.4143865 -4.276754 0.28676206 1.4950047 0.40831766 -0.1796411 2.2549193 4.4383583 -0.43909633 2.005356 3.8208895 3.392422 -1.3849227 1.4838403 -1.4441323 -2.7555356 -1.3427978 0.3277515 -1.2858665 2.9750288 0.9758202 -3.754488 2.57002 1.6589048 -0.017851591 0.8502809 1.3331947 0.2014851 1.3272276 -4.8934603 -1.125018 -3.3696444 0.30595237 -4.1853952 -0.15720914 1.7940991 3.4891627 -2.9019823 -2.6046114 -0.20617549 3.1871843 1.2916262 -1.1654232 2.5376842 2.3164203 2.369462 -1.1445838 -2.018372 -0.29295793 0.4670517 1.3930471 -1.9125175 1.4301423 1.1892564 -0.039294623 -2.8356893 -0.10293312 0.76275456 -0.33495086 -3.6416886 -1.7159036 0.23765545 -2.0472457 0.4114557 -1.8103118 -0.59562796 4.8606534 -2.145723 -2.4249902 -3.455613 -0.2461906 3.1193554 -2.1529908 3.0786252 2.6656268 3.392771 3.4454188 2.9523854 -1.3597794 -2.6621149 0.4510019 3.6615899 -4.1534667 7.269299 5.4765615 0.82539845 2.332263 4.701096 1.4995658 -6.2876177 5.373688 5.144023 0.866497 0.05197179 -1.8817024 8.118791 2.9031188 0.339758 -1.1890302 1.2878332 4.3064413 6.373691 -6.451814 -0.4383425 4.235172 -4.523763 -0.042395696 2.5884352 -0.4533772 -6.711685 0.7011669 -0.6563574 -1.3214614 4.084152 2.5929763 4.7550807 -2.3789012 -5.0699515 0.18372685 -5.033152 -3.8533344 1.4481571 -5.865119 7.07351 2.8825414 -3.3722656 0.73393846 0.040154412 1.1767678 4.0711136 0.094713345 1.0523572 -3.196625 5.0373135 4.453035 -2.539318 -4.2533107 4.5050654 -0.3846796 -1.0435503 0.8591014 3.6925535 -0.9461759 -3.5549145 2.7764475 0.15518482 1.604733 6.5657873 1.7735317 -0.0048258007 -2.4089007 -1.918412 0.08735789 -0.8836638 0.09260181 0.86620075 -0.46995333 -0.5765482 -3.0297132 0.6763768 2.479412 -0.95642376 0.693472 3.7788615 -0.51081216 3.4681742 2.603517 0.8263743 0.7779544 0.96875423 2.7599883 1.4572495 3.7080903 -3.049206 1.0095975 -0.15387864 0.09413191 1.2265731 -2.556879 -4.338534 0.33532035 -5.19623 0.18884173 0.9117485 -0.38691825 -2.126481 0.274887 -0.86503404 2.8300576 -3.012183 -2.0271664 1.6688699 0.7978009 1.6533861 -0.12962063 -0.69638765 1.3549976 3.070007 -1.343858 -2.6557007 -1.6713673 2.0051281 -2.1742342 0.8851536 0.41345507 -3.7192957 0.19958928 3.9534283 4.2771463 2.217599 1.2663015 -2.9156482 0.46777472 3.1873765 -3.83454 1.011571 -2.717485 0.5751042 -2.6276731 -1.7350672 0.801781 -1.7313223 0.62840563 -0.10580376 2.5361724 2.6986303 -0.6304485 -0.18743992 0.15759066 3.025165 4.7843766 6.2707267 -3.1172786 1.8670824 0.55489504 -3.11871 -0.35771236 -2.8687804 -0.1864292 -1.8604478 2.3539066 3.6594923 -2.1554518 0.74249095 -0.2620267 1.6562552 -1.1690083 6.272446 -0.44522196 4.246218 -4.287452 -1.2445052 -4.4565935 -1.0138195 1.3176147 2.2983842 0.7495377	N-acetyl-1-methyl-L-histidinate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-1-methyl-L-histidine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a conjugate base of a N-acetyl-1-methyl-L-histidine.
5283125	5.4028463 11.6157465 0.24675381 -6.5304847 -3.179727 -7.6437936 -7.4211473 2.5080438 -10.949894 7.3523855 12.038275 -7.501532 4.6677217 4.942005 3.2051988 -4.811741 6.4728136 4.507744 -15.334079 5.7534056 -3.1744192 -5.053707 -1.0150027 -8.598841 -7.6401176 4.7402883 6.3795285 11.937817 -5.768526 -7.2461624 -0.6303936 -4.2083006 -4.6206484 5.6287794 14.669301 8.382335 0.8222083 5.330716 -0.38848135 4.5756187 1.6826609 -5.4940124 -0.8211249 0.46272075 -8.119968 4.1483 -0.69299245 1.551718 -3.223608 2.5496166 7.770841 6.386433 4.976707 5.56802 0.64850765 -3.5795724 -2.8254063 2.2231143 1.9433866 -5.704839 1.1738521 -8.665887 -0.07198056 9.490561 1.7533247 0.6273662 4.0272293 0.14883155 4.366563 -9.582596 7.189232 -0.16826543 -6.0293803 0.44237396 -1.7400928 2.9005 -6.0744233 7.7801695 3.776269 4.408487 -4.106017 1.2356982 2.733137 10.787996 1.9684743 -3.0298698 -3.6879106 -1.9567174 10.487434 -5.7708917 3.5740263 1.6220433 7.2163486 -2.0002456 -1.554065 2.8374603 -2.2512784 0.47410277 -2.0592036 2.57491 5.123441 -0.5879085 -6.554382 -3.2535212 -4.5087285 5.878261 -4.384886 3.4869459 3.2298677 5.52336 -5.6418495 -1.7090684 -11.451933 -6.0570955 -1.2304468 0.42224148 -8.642319 8.711064 5.4068794 9.878336 11.648098 -0.17802793 3.4784634 2.6983514 8.682452 -16.043987 9.783352 12.211864 -6.437155 7.3628907 9.269204 -4.2020264 -4.6937556 1.7996912 8.291592 -7.0064406 1.8503389 -0.016844582 12.565789 3.115014 -1.4266781 0.5530151 3.9000087 6.167864 8.528154 -14.52517 -3.968817 7.1976266 -6.2416925 -2.0702922 -2.2885756 -3.576458 -10.884399 4.3198276 0.6097823 -1.8874975 -1.2231331 9.397 12.837187 -2.2977474 -9.889028 8.153537 1.2550595 -4.803129 8.780286 0.7997372 4.103575 9.159587 -2.002104 4.1551294 -2.523014 10.466893 -1.035898 3.014024 -3.0127163 3.8057804 12.56966 4.160836 -5.065089 -5.272772 2.4254997 1.7666569 -9.302832 -0.9199115 6.5371695 3.4779031 -5.9630685 -2.6923642 3.8524117 6.714574 3.8333015 10.721523 2.1714878 -4.3424425 5.2070394 6.9303894 8.159836 2.1827064 6.464497 1.8408339 3.1835318 2.8391817 0.6941302 -1.2778773 3.409373 -4.0896273 1.3932719 -7.2485013 5.999662 -3.2133167 0.10360646 3.8531458 7.7181115 -7.3000584 4.8593974 -3.3539507 1.4397314 -7.2572327 5.490114 -4.0321074 -2.561278 8.435961 -4.352493 4.113764 -13.81531 4.296144 -8.764148 0.7570997 -3.6453688 6.600933 4.5602508 2.202316 1.5882839 -4.5069885 4.5444584 -3.4478083 5.4079895 -4.4996324 -7.8615713 -10.191588 -4.6920204 -1.9545114 1.7507536 -5.2817607 1.420248 5.870817 -5.101654 -0.51473254 -4.994489 9.094887 8.501083 3.1680977 -0.013529226 3.2354586 2.8220537 -6.837985 10.370191 0.19173935 -9.279732 -4.9663315 5.7974653 -5.6751 -4.690873 -4.296482 1.4020976 4.6385746 10.900902 -2.5004098 8.093148 -2.5245774 -3.6346862 -2.2172258 -0.7280657 1.3336469 0.383432 11.502806 -0.2925856 3.8667939 6.5596366 -4.460361 -8.424894 7.8044944 -2.8547091 4.74612 7.6432247 5.9747286 -0.20020331 -1.8478895 8.189875 7.1236715 5.204478 1.696517 4.696004 -2.6215246 0.72677493 -1.2923771 0.0405498 2.5294878 3.1420841 1.4719553	Leukotriene B5 is a leukotriene composed of (6Z,8E,10E,14Z,17Z)-icosapentaenoic acid carrying (5S)- and (12R)-hydroxy substituents. It has a role as a human xenobiotic metabolite, an anti-inflammatory agent and a rat metabolite. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a leukotriene B5(1-).
15108350	5.187792 6.2069955 -3.249418 -4.844445 -5.0255785 -7.2687917 -5.868957 -0.3911902 -0.10258654 9.299632 7.9302115 -10.354857 -0.941375 12.333195 1.7876232 0.3226993 7.7525964 -2.6789734 -10.153656 6.855452 -10.250279 -8.302693 -10.177912 -3.1649137 -9.69191 3.2756865 0.13921493 18.098259 -1.5690048 -6.8831077 1.1839744 1.2566845 -2.9658103 6.5115576 12.103885 2.2670338 -3.2146118 4.8754106 -6.214509 1.9034544 -4.3719673 -0.6353631 9.761785 -2.4820318 -3.0462108 -4.203297 3.5268645 -1.4451499 -2.3944159 7.085994 6.011113 -3.1183689 5.1140113 -0.44719172 2.9428403 4.4905815 2.4095228 5.3693447 -1.2940469 -0.83934116 4.27702 -9.382766 -2.0601044 10.809969 -2.670057 -0.20432639 4.010033 4.9376197 2.5372684 -3.7966285 -4.8756332 2.3709455 -5.985475 -0.7924608 4.178137 -6.022051 -2.3389068 11.517679 5.0245442 5.3539762 -4.308988 -1.3589827 -0.8819277 9.0268345 3.5550332 -8.012699 6.7586155 -3.3042152 17.954882 -6.4492865 4.2590404 -2.1017401 -2.9471407 1.0325915 -3.127207 7.874642 -2.533146 1.8815233 -4.126344 0.4140948 0.6368053 -8.713486 -9.953038 -0.458443 3.6560478 4.006836 -8.035241 -6.5350566 -6.161717 9.54143 -10.593721 1.4588006 2.0810246 -0.5172752 6.5102887 -5.2532234 -2.1011305 -0.41974518 6.276877 9.512636 5.1940536 4.628674 -5.8542476 -2.2276285 7.1150527 -12.354 11.17038 7.84731 -4.796542 8.999981 7.8572497 0.89604074 -10.33178 0.9843837 8.176503 2.4613297 5.952773 5.4747977 11.649057 5.9971147 -8.598842 1.7582344 0.83012486 6.89952 1.0469468 -7.8803563 -6.474763 5.844501 -5.2256255 0.21164192 -4.2526407 -4.3147078 -9.003877 3.8337266 4.385877 -3.3810866 6.168466 5.6085787 7.0812364 -2.6747303 -5.635219 2.9508915 -8.215829 -6.7885914 -10.256181 -2.842302 7.9432664 1.5608096 -4.6157513 -1.3457651 -1.3843468 5.0614724 0.5393666 2.0038915 -3.5713465 -5.2992873 1.9625535 10.15297 -5.9100485 -1.2217911 -1.433169 7.438264 -7.991658 -0.5219868 7.180859 1.7741917 -1.6815116 2.4374895 3.9823565 5.884478 8.206352 9.2445 5.281924 -7.8567667 1.3537554 1.4149367 7.268048 1.3982143 2.6600778 2.8828819 2.9784377 -0.4217196 7.684926 8.084915 5.456904 5.3800497 3.1328895 -1.6507955 2.1149442 5.649482 -0.9723125 -1.9481316 -4.7403936 -6.435701 1.3568366 2.3816078 0.32597208 -3.7007735 0.08239013 0.52315557 4.7430444 -6.289653 -4.9825025 1.6858847 -2.8481858 -6.6402583 -3.2592845 1.3928885 -1.7196469 6.1456656 0.07979691 -0.80035686 4.2997804 -3.3976278 4.457119 2.6319318 5.3834786 0.56580114 -0.01310306 -8.367282 -7.1668096 -2.1309402 -3.0898101 1.840931 -4.8052697 -0.12832667 -0.47022665 4.1267014 -3.141214 -3.9378667 4.5949554 1.3086944 -1.1168978 3.5719087 -1.2053217 5.6634183 6.3652806 -3.3567128 1.1444079 3.0226536 -6.6111407 1.5120579 -5.047836 1.5848706 -4.3457384 -3.1118176 2.5051248 -2.9088106 5.91228 -1.6433579 -2.318911 -2.687867 -4.996106 7.0328617 9.882304 -0.7853462 -0.9033779 -1.7614069 -0.7282598 -8.94838 -11.237991 -3.6341321 -0.12544769 2.1805944 3.6449783 -7.404765 -11.980338 -1.3066087 10.111838 4.4923406 2.751676 0.2036097 12.526138 -1.7294022 -3.824946 -12.637499 1.8950346 -2.7148912 0.80904937 5.3936357	26-hydroxycholest-4-en-3-one is a cholestanoid that consists of 3-oxocholest-4-ene bearing a hydroxy substituent at position 26. It is a 26-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It derives from a cholest-4-en-3-one.
72752	-2.1806536 5.0489554 -5.4083295 -1.7438694 0.1709891 -8.942018 -4.4393454 2.8770456 0.7240206 1.0097812 6.8401513 -8.05091 -1.1555854 8.541093 5.454773 -2.3169415 4.4883423 1.8105952 -13.048488 3.426397 -3.9044292 -6.066503 1.5742068 -3.9290152 2.1893153 -2.5953894 -1.1406217 7.416867 -3.9901578 -4.2086725 -2.6345494 0.4654881 3.0587726 5.4942017 1.1406937 6.165466 -1.1271493 2.214773 1.0512683 -2.3164666 -0.47674096 0.49164587 0.4640296 -5.6679854 -1.808497 -1.0509728 8.5223875 -4.6373286 0.018714622 5.584876 5.2203245 1.9109468 4.192758 5.6355004 -3.8200283 3.75545 -6.6954827 -4.0965147 -4.142873 -3.3779771 -0.7762857 -0.057036616 -1.2374557 -0.29094848 -5.386451 1.3412777 2.0180373 5.442458 -3.7569466 7.777262 4.689855 -1.324403 -1.4953046 -0.9065236 -2.4087882 -5.6570735 -6.802079 10.212835 11.356368 11.954023 1.0605183 -5.853818 -0.9503227 2.4702566 -1.6749375 -0.9212931 -1.4458971 -2.657406 8.387531 -2.7726862 -1.181154 -6.0441008 -3.3875384 1.4802482 0.56677645 3.347068 4.0538273 -1.1605763 -5.4144607 1.5242033 -2.9839425 -5.8476114 -9.566656 -1.0226749 6.4717355 -0.3657182 -1.3674812 -2.573095 1.9383583 -2.2668517 -8.083371 -3.0672815 -1.4634806 -2.2474308 7.495838 -1.9796233 2.3206692 -0.7963511 1.3430966 9.344467 5.3793764 -1.2652476 -8.330306 -4.3662124 8.7558775 -3.4967945 7.611178 2.4189272 -2.9945238 3.006916 4.881024 0.17933533 -7.05503 1.6987739 9.722055 3.6698363 0.9208524 -4.8600984 2.7351227 8.611466 -4.6166697 -2.715268 -2.739722 3.6523435 10.551865 -3.2262914 -5.262075 2.5395994 -6.7743835 0.014976047 11.80817 -6.0699277 -13.426577 1.6304083 -2.7507539 1.4684315 7.1637697 0.0066488385 -2.3127508 -6.4164963 -0.29774088 1.2537646 -5.747512 -0.15496655 6.3175926 -5.5086265 12.14397 3.8763065 -2.5343971 -6.6901994 0.12673673 -0.155357 7.406649 -3.1904209 0.9905075 -0.8206086 5.9945965 1.0800147 -2.6819253 3.0998886 3.785521 -0.2228225 -6.583923 -4.553159 3.2271366 -0.5600804 -5.739723 5.443705 0.7961502 -0.4160148 5.048191 2.2509751 2.9643054 0.54331934 -8.0077915 -2.8425317 4.891229 -2.762135 -1.8695999 -1.9128039 -0.08026632 -12.851983 4.5311003 4.602668 1.5679933 2.874885 -0.15775007 -3.2935185 6.9308853 2.5773182 -1.7435896 10.6783085 0.21373469 3.8332543 4.2427073 0.25647318 0.5510974 3.8152676 -2.0146444 -3.589758 -0.1272403 -8.960814 -4.6329985 0.40182716 -5.507506 -3.4909792 6.8716965 -3.6942518 3.852647 -5.237583 4.148342 10.429869 2.5814097 -0.3705777 -3.1955388 0.40149397 -0.869544 -0.77612114 1.5673244 -3.7090898 -1.1061871 -8.263928 -6.374563 1.1587557 -0.16481602 -3.4102483 5.995109 -1.8931863 -1.6884544 0.72483826 1.949569 6.4169455 4.1197686 -0.11821113 -3.6216886 -1.0415204 3.6037838 -6.1496363 2.5433187 -5.3832474 1.0135555 -7.182964 -4.567702 4.459593 -3.8640332 -1.3938777 2.2402039 3.6793888 0.49306563 5.603854 4.2027583 -0.9118584 0.93299055 11.744752 10.753978 -1.403637 5.0297275 2.693008 2.66861 -3.0162966 -10.430753 -8.188733 -5.197861 7.727274 8.580153 -7.9798326 4.992415 -0.347545 8.333505 0.7614081 2.627584 -1.4662051 8.253881 -2.4717512 1.1888931 -6.0419545 3.6050024 0.6904658 3.3133147 4.8701806	Nuclear fast red free acid is a member of the class of hydroxyanthraquinones that is 1,3-dihydroxyanthraquinone carrying additional sulfo and amino substituents at positions 2 and 4 respectively. The sodium salt is the histological dye 'nuclear fast red' It has a role as a fluorochrome and a histological dye. It is an arenesulfonic acid, a primary arylamine and a dihydroxyanthraquinone. It is a conjugate acid of a nuclear fast red(1-).
2146	-0.1965445 1.6003745 -2.858972 0.12666368 0.13301398 -1.6925877 -1.940989 0.13793188 -1.9140188 2.2870946 0.88961506 -3.167451 0.84404224 -1.9960124 -0.22179212 -1.939832 0.38815612 -2.012238 -4.1607847 1.4252758 -0.47091705 -0.14636779 -0.5815386 -0.920444 -0.39883482 0.3692748 -1.2460161 1.1436595 -0.7457874 -2.8739755 -0.96412164 0.5409194 0.38566172 2.0777225 1.5583532 -1.0777624 -2.3630168 -0.2020521 1.9846061 0.58971506 -2.0395668 0.90059465 -0.79134583 -0.3032353 -2.5467944 -0.53390586 -0.5275698 -0.37736744 -1.3181834 0.5158316 0.25534022 -0.17538548 0.10622415 0.26858807 0.38071653 0.36778843 -0.77116644 -1.5666668 -1.390177 -1.6395564 0.92671376 -0.4851536 1.180477 0.37051138 -1.6403958 1.9604555 1.2454302 1.4328284 -1.7177925 0.86901367 1.521994 1.5072352 -3.3753183 -1.0163549 -1.0747716 -0.5322992 -0.36007035 0.20280246 0.61920786 3.2507243 -1.1359398 -1.3459696 -3.0040314 2.7981791 0.77017975 -0.66084313 0.0401088 -0.067876875 0.94972694 0.11537736 -1.1516452 0.052016124 -1.7800295 0.7229578 -0.47444743 -0.50333863 -0.04752858 -1.9083918 0.049888905 0.42561024 1.8090463 0.28992864 -0.72427994 0.15418091 1.4231176 -1.1932585 2.1806655 0.025494698 -0.6520869 0.48482504 -0.9203714 1.043963 -1.091623 0.7424091 2.2394147 -0.8450628 1.9074353 -0.1270154 0.42066374 1.3019817 -0.3392348 -0.96038294 -0.87277186 0.8400667 -0.9930215 -0.84481883 1.2811337 2.4611692 0.92052716 0.119173706 2.5646658 -0.8927727 -0.34037924 1.7308941 -0.09324862 -1.4359066 -0.92708373 0.24586496 2.0379262 0.014470186 0.54042345 -0.9041395 0.20482248 0.14594458 2.242291 -0.48876452 -1.966449 2.7258692 -2.320666 0.055036858 1.3089491 0.115897484 0.41723207 -0.1905505 -0.17995918 0.7033921 1.6197046 1.172631 0.4538216 -0.9721805 -1.1029044 -1.3539221 -0.12869228 -0.042858697 1.0258694 -1.9323009 3.3395345 1.1939385 -0.32092002 -0.72640824 -1.7325656 0.55483633 1.0684613 0.66863817 1.2372466 -0.82659215 1.0783352 0.8646193 -0.81470716 -2.2366436 0.4661675 -0.9109851 -0.972607 -1.5300097 0.7765771 1.1559714 -1.0687858 -0.88491607 1.6874905 1.032561 3.2684448 1.6769197 0.3369627 -0.06341335 -2.3052864 1.6085615 1.4777718 0.4170083 1.5572411 -0.2667587 -0.92707837 -2.3743982 0.3122004 0.46536934 0.41511023 -0.59407294 0.4834875 0.54804665 0.59067726 1.0596049 -0.34664905 1.7736573 0.37946433 -0.65611744 1.6120101 0.8883742 -0.2364355 1.0531783 0.89837354 1.0415267 0.948015 -2.5113542 -0.15966511 0.69392335 -2.6031287 1.1234077 -1.4000785 -3.0996554 -1.8952177 1.0915467 -0.6252316 0.9567459 -1.2278829 0.67930293 -0.069595136 2.0313964 1.5332158 -0.33142427 0.9996118 -0.73442525 1.1125629 -0.13708821 -0.7445326 1.1994635 -1.5138043 -1.5461291 1.2092574 -0.2623702 0.48865727 0.6741935 1.3109171 -1.0566995 -0.30237448 2.2502797 0.896708 3.3886576 0.24441858 -2.1880476 0.3390955 -1.0696065 0.124414146 -0.73853797 -0.8178135 -0.55914223 1.1233915 -0.2919487 0.49989432 2.6238775 1.355404 0.6801549 -3.4428794 0.5533471 1.0047973 0.5532294 -0.18680009 -1.3281962 0.80227613 0.45213088 0.3005252 -0.5262851 0.067379996 -2.4367914 0.05413571 -1.1307305 1.347847 -1.87602 0.37974963 0.34614134 -0.7789943 -1.324396 1.1432062 -1.7951634 -0.22630383 -0.2569022 0.9886596 -1.2987511 1.4173262 1.4035925 0.22170772 1.295262	Aminoguanidine is a one-carbon compound whose unique structure renders it capable of acting as a derivative of hydrazine, guanidine or formamide. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of guanidines and a one-carbon compound.
51351738	-7.5598063 24.333347 14.206121 -0.9505906 3.2203526 -65.34835 7.1526184 -1.3848839 40.1469 13.328226 -2.385436 -16.745796 -31.198786 22.296331 17.003563 -9.425083 16.965992 -27.53744 -78.41764 37.068336 -18.29601 -48.182243 -36.20348 -16.675747 -30.812263 8.11185 7.9566245 19.37416 5.3519263 -19.299963 7.011097 -5.168056 10.584867 28.579239 55.87404 -0.2719115 -16.04729 33.28811 7.9783263 -0.015092455 -37.044014 12.698438 -6.469158 4.323784 -9.893343 0.81418455 -2.9123862 22.4263 -3.4371915 68.27101 23.204153 -9.943984 32.17889 4.105462 50.00057 0.90945905 -12.675735 30.75086 -12.142309 -6.8096433 13.870061 -24.296185 2.2945447 18.126337 -19.34653 -1.090887 13.454439 13.160107 -3.0380998 -25.716158 2.6953082 15.387759 -31.124386 15.426047 1.3801852 -20.62839 -54.38736 37.62931 -4.6031656 7.6081223 -28.98694 -23.90537 -16.80157 8.762207 17.256794 -6.3898377 30.305973 9.283649 25.260618 -12.184739 -3.6180735 -1.786891 -0.9545851 10.212023 -5.0273557 -17.018139 28.615843 9.871749 0.28127486 -11.834651 30.737839 -1.9050231 -44.733627 -1.5935869 29.812473 14.211563 -2.063585 5.007478 6.363907 15.284264 -23.05398 20.557148 13.913976 -7.33325 47.818905 -30.700018 -14.975103 15.987818 34.28806 25.678627 31.500467 10.62684 -38.765034 -12.069381 20.284136 -64.541916 51.5947 25.820543 -40.370888 26.446125 -0.52460927 13.148597 -38.35128 52.116684 69.99625 15.526958 18.185553 -10.719243 48.68549 44.19204 -27.010305 0.3861667 12.776947 13.544176 72.61386 -24.02099 -25.749376 52.496647 -40.99709 7.9514194 30.581493 13.479191 -30.869501 12.201272 -0.97015107 20.991026 59.22722 32.908024 63.764946 -14.034498 -59.296043 3.4683707 -27.877247 -1.9983474 19.753237 -8.519795 92.00897 24.329926 -33.83031 -0.0976189 26.128801 35.75573 27.069399 -9.19817 -9.99432 3.1798697 42.048923 39.67845 -9.714169 -5.1329412 -35.229626 7.9258237 -32.37164 0.32730606 4.564618 -12.098733 11.305563 -27.75663 10.322146 -4.280321 21.69819 17.36352 7.6221027 22.066982 2.837965 25.026867 4.989998 3.3874388 6.6947975 7.430237 2.6955423 -5.037617 17.906015 43.23612 17.915945 -3.936762 -8.980226 1.5912614 -2.213892 26.813553 7.1969757 -8.6707735 -25.927414 -13.414806 -17.551435 27.543068 -7.5617723 0.9574991 16.635872 -21.14511 -7.8387284 -4.155201 -1.534157 30.810064 -12.853945 -31.946756 -32.242146 9.141158 16.001972 14.888883 0.96646696 8.058011 9.875671 5.4052773 -8.150218 4.474702 37.313534 -2.294781 -44.967743 -20.19546 -11.293532 -6.1303277 -2.0520852 -7.238919 28.244785 8.237768 4.6425595 -24.158773 -7.9423504 -6.416047 10.494008 11.022463 -20.819761 18.2287 22.357147 28.846985 -0.49553 -48.773624 -22.441023 11.991915 -23.905163 -20.73901 9.109237 -3.5313492 7.0925946 -14.563954 23.79056 17.082497 31.122906 -6.299747 2.9681349 3.3102543 3.8172247 2.3064415 50.210358 47.431713 -4.414692 -22.707867 24.239342 21.086178 3.4272006 -10.898915 6.228669 0.02190201 32.291473 -29.122847 -19.192472 -14.1818695 39.332836 11.329967 14.910857 -18.835997 57.06283 -4.1686187 15.7598715 -47.003174 -8.103759 -12.641649 26.945948 12.9676485	Beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc is a branched amino octasaccharide comprising two beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosamine tetrasaccharide units connected via a (1->3) linkage. It is a glucosamine oligosaccharide and an amino octasaccharide.
91847572	-5.502716 8.341633 4.2170806 -0.72744757 1.0464427 -29.019333 2.8283978 -0.22657411 15.781278 7.367276 2.1318011 -7.2935724 -12.522365 7.3365397 8.478148 -5.432999 6.3324075 -12.665571 -32.136024 16.41209 -9.805273 -21.169577 -15.146917 -7.870186 -10.762086 1.1455569 4.2394066 9.528877 -0.57360935 -7.9468894 2.4317024 -3.1156187 3.532082 13.64926 20.729147 2.414076 -7.9920015 14.869034 3.0976946 -0.33109608 -13.297464 6.717027 -0.73974484 2.942484 -5.73593 -0.71371937 0.4020216 8.773795 -2.747961 29.427618 10.171824 -2.9619794 15.851117 4.818633 19.512196 1.2415719 -6.8997326 14.393726 -5.6847677 -4.9370136 7.7618666 -9.777495 2.0930617 7.263024 -11.142172 1.3194547 7.460849 5.044242 0.40844065 -8.485224 2.1844287 5.209901 -14.277134 4.762031 -1.4622847 -10.268748 -24.936039 15.830694 1.5609286 5.2958565 -12.434244 -10.610732 -7.9682913 5.0771513 7.8759575 -4.470478 9.435019 4.626898 12.629153 -3.5550895 -1.814919 0.3798477 -2.0981228 7.384703 -2.8119876 -6.038394 14.529923 1.9920005 -0.90373737 -3.8209448 10.803145 -0.2987633 -19.928858 -0.34264976 11.521467 4.4621973 -4.3519297 0.065665215 3.0411577 7.9446073 -13.924298 7.999916 4.4945526 -2.9732091 18.927238 -12.355989 -4.847885 8.952508 12.243231 13.986441 13.018675 5.007876 -15.651296 -7.4352574 11.596215 -24.949858 23.99344 10.358851 -15.621973 11.922212 1.2689945 6.105831 -17.461416 24.71385 26.787786 5.113475 7.994161 -5.690559 23.044071 18.61482 -12.04265 -1.0253922 4.391849 6.34194 31.706444 -11.739712 -11.041575 23.067533 -16.54154 1.9040629 11.824865 3.654625 -11.030426 4.2842064 1.1798726 7.178178 25.004913 13.060272 27.659216 -5.2038064 -25.342693 0.901446 -14.284497 0.4073808 7.7495546 -4.315201 36.99216 10.200513 -17.745893 -0.3972131 12.630277 15.924997 12.627807 -2.3049555 -4.91194 0.52907217 21.033379 20.69319 -4.852252 -4.3423123 -13.645351 5.9029326 -13.487575 1.5073031 2.182411 -2.747182 3.043417 -9.573054 6.226654 -0.27676028 10.543757 8.2438345 5.396995 9.692141 1.0633963 7.9089003 5.0949235 1.8558543 2.5206203 2.9252112 -1.0830388 -5.5419326 9.302428 19.47131 7.1101317 -0.024765294 -1.8053017 1.734831 0.33789143 12.214707 1.0755471 -3.8664427 -10.013729 -4.8251715 -5.5233335 11.720276 -3.6910353 -1.6308962 5.6165414 -7.588343 -4.189346 0.5897135 -4.0512333 13.767325 -5.8710938 -13.374339 -12.249906 7.465254 5.6571836 8.804443 -0.46314287 5.706008 2.5951686 2.1847506 -2.673411 2.2508423 14.52497 -1.2153822 -20.938473 -8.656381 -3.0615416 -0.86257315 -0.10104427 -3.9176106 9.595203 3.0974324 4.5815206 -10.341604 -5.156791 -2.8879151 4.6530004 5.7557936 -7.4933143 7.1954536 5.873212 9.809008 0.8833417 -19.746296 -7.604748 4.5453644 -7.850413 -9.935135 4.0426826 -1.9929293 2.1359544 -7.2463903 8.522242 9.649637 13.890802 -2.6184297 1.7133615 -0.44777548 2.0154254 4.550597 21.809021 17.423529 -2.6468582 -9.867294 11.627034 8.03132 -2.374873 -2.785164 3.500003 2.9259796 16.021957 -14.157176 -5.4007797 -4.412952 18.12493 4.8884163 11.20437 -10.521412 24.890114 -3.4464812 5.331819 -21.741476 -4.44755 -4.750387 13.490977 5.9012847	Beta-D-GalpNAc4S-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp is an amino trisaccharide composed of 2-acetamido-4-O-sulfo-beta-D-galactopyranosyl, 2-acetamido-beta-D-glucopyranosyl, and alpha-D-mannopyranose residues coupled in sequence by (1->4) and (1->2) glycosidic bonds. It is an oligosaccharide sulfate, an amino trisaccharide and a member of acetamides.
441867	5.308137 8.668164 -1.2296978 -2.3910313 -4.098984 -11.960159 -7.33439 -2.1663718 7.8973074 10.150639 8.479005 -8.347368 -6.657994 18.06202 5.8100677 1.4945872 15.699416 -4.761126 -19.367655 11.859579 -7.7426124 -16.194109 -14.880503 0.20876345 -14.446507 1.2240667 -1.3847051 19.830267 1.0791258 -8.4833 3.8761506 1.5719854 -1.0185161 9.10008 18.501867 -0.61471295 -3.1991096 10.004029 -5.8048863 -1.2957479 -11.39792 5.4243383 13.492077 -0.89671725 0.46793133 -4.847822 3.4448636 -2.5281062 -2.913506 11.8468485 9.54652 -8.471205 8.908684 -2.3263268 7.0168996 9.430871 -3.000931 10.594677 -4.6798325 -0.5540933 9.230357 -10.579667 -5.0640945 15.896043 -5.373832 -3.8364375 4.2201457 6.4757423 3.08107 -5.6407924 -7.4576645 1.3205005 -8.711437 2.4644172 6.006779 -7.769736 -8.1595335 18.505043 4.710771 7.3969626 -8.245737 -4.41743 -0.16927364 10.1441 3.8888361 -10.655485 8.311887 -6.1045938 18.264072 -7.283574 3.5481627 -1.7014941 -4.5821996 2.2353086 -5.935567 4.820005 0.21905965 2.6436832 -3.5433214 -4.7531896 3.9089932 -12.411958 -14.518487 -0.1039138 12.901287 8.196759 -7.611706 -11.410646 -6.692189 10.951861 -12.792786 6.122642 8.232134 -0.46291924 15.44701 -9.171129 -3.330494 -0.34766456 10.300182 8.9416 5.9490004 5.359492 -9.140896 -3.6684928 11.62946 -20.565285 16.613365 6.1498156 -10.281289 11.0332985 2.2409096 4.1318626 -14.875811 8.470925 17.253025 6.5603027 9.215816 2.2352107 12.146716 13.209912 -8.060298 0.6334604 1.077987 4.690516 6.5276513 -5.726007 -9.133529 11.191132 -9.28959 -0.5477615 -0.38352802 0.101161666 -10.1230955 3.983639 4.414255 1.1662657 12.650419 6.572056 12.299704 -5.321571 -13.062308 2.6027446 -10.1675825 -3.15963 -9.953223 -3.7227747 21.68837 5.1510315 -10.497595 -4.73887 3.7681406 7.7369895 4.1057186 0.01216846 -4.304512 -2.6244032 2.3782983 12.010984 -3.0813816 4.506318 -8.843831 7.502321 -13.055328 -1.9063467 5.377078 -1.8532178 -2.8832715 -1.0951353 4.157241 1.6891707 9.826564 7.105612 6.2668204 -3.9082148 4.185352 3.9618292 8.763844 -1.6986362 3.1317513 6.037513 4.581524 0.88029164 7.3709726 13.834723 9.15041 7.18389 3.1472456 -0.30761504 1.7984008 10.602022 1.7496108 -3.40416 -9.249595 -9.874035 0.14287381 5.1780696 1.492269 -4.016106 -2.5085542 0.29198173 6.217306 -9.003978 -3.1936753 1.4629626 1.6955854 -13.682185 -5.7158546 0.9542858 4.1062098 6.1825705 -0.8224819 -0.69254833 8.934572 -0.81539124 1.1835351 5.5119724 5.3211203 1.3206089 -6.288024 -11.823886 -8.610589 -3.975887 -7.3970127 2.7726047 -3.1286826 -2.3635974 0.44191027 3.931045 -5.0051928 -9.21447 4.085557 2.2093227 -2.9412813 5.289171 1.4787804 11.504925 4.7607875 -9.155061 0.21274364 3.00516 -10.917105 0.25423583 -4.68506 0.72636473 -5.4178133 -7.777042 2.364772 -1.2251749 8.38939 -0.3961402 0.023569196 -2.6745853 -4.7243266 8.343786 15.472321 0.8576662 -3.457941 -3.0005856 -1.077529 -5.6675105 -12.918674 -6.7686043 -0.2810323 4.427885 2.9955366 -12.497916 -15.337338 -2.8573544 14.296933 4.545863 2.6113722 -3.8400352 20.67622 0.73750514 -1.9721204 -17.299623 0.41507554 -6.1170287 3.6051276 9.097242	Neriifolin is a cardenolide glycoside that is digitoxigenin in which the hydroxy goup at position 3 has been converted to its (6-deoxy-3-O-methyl-alpha-L-glucopyranoside derivative. Found in the seeds of Cerbera odollamand in Thevetia ahouia and Thevitia neriifolia. It has a role as a cardiotonic drug, a toxin and a neuroprotective agent. It derives from a digitoxigenin.
441097	4.8676786 13.758082 -2.6234071 0.9353267 0.7528577 -14.502255 0.33538342 7.9698753 11.694275 3.3862982 4.6673174 -6.1076727 -3.4431908 16.10517 1.9809945 -1.4396793 8.912928 -0.44287023 -23.30518 12.52084 -8.186279 -13.50292 -11.205242 -3.7421634 -9.642591 -0.108043194 -1.0231504 11.792688 -1.8154945 -7.9032116 0.44883877 0.75703895 4.6357627 9.133264 15.165994 2.6776743 2.1746857 8.004745 -4.712853 -4.622026 -5.999014 6.2538633 1.205762 -5.7869177 -7.3401837 0.14558466 4.3782287 0.116847105 1.874365 6.065637 10.917759 -6.0760713 6.967573 4.7433147 9.172019 -2.8811393 -3.473572 -1.9339433 -8.522365 -3.1408465 2.2857497 -2.8577948 3.1238298 9.990852 -5.362929 -0.08791154 1.5278872 6.661533 4.6299767 -3.6239736 1.7909753 4.913982 -11.457372 3.93719 1.6380792 -2.3620195 -13.869865 11.253466 5.382757 5.9504356 -5.9295697 -7.657273 2.3960247 3.7701273 -2.1520448 -2.9206104 10.0316305 1.4427558 9.897223 -9.458246 -2.9468353 0.489214 2.575267 1.6179447 -6.723233 1.4346023 7.9445157 -1.0777471 3.2647266 -2.9734335 4.436479 -0.9976635 -13.1465645 -2.0573268 8.386868 0.65012753 1.3613559 -4.334832 0.4806724 10.275975 -9.543144 -2.0258095 0.17373407 -0.9539023 13.02161 -4.9838204 -0.9725504 -0.77948034 9.7799225 6.109089 9.554095 1.2175691 -17.234678 -3.6356523 8.732007 -16.088314 17.742523 7.072137 -4.396798 11.2641945 5.545101 3.5739245 -15.528253 12.715394 22.039976 2.7700143 12.470601 2.3278794 11.975426 16.946281 0.2166793 -3.1779335 -1.5551856 6.64935 17.812103 -5.512551 -4.763057 17.945526 -12.530983 1.4694992 10.4232 2.8636932 -19.551088 -0.6530675 -3.3223772 3.2995636 15.627798 10.215478 10.7691555 -8.040203 -10.696528 0.9281857 -18.666397 -1.6711643 2.5346901 -8.395968 22.552666 7.2133927 -11.077744 -4.1195536 6.041547 7.6324673 9.15026 -4.475009 -1.9179459 -3.7990882 13.195788 7.9903064 4.799303 6.5100536 -4.3641376 1.1525813 -6.62325 -0.37150484 6.1142225 -4.2878795 0.50181556 -3.0005386 1.2212657 -3.573312 7.520568 6.6940794 3.452727 -0.807926 -2.8575153 6.7370515 2.202184 -4.5386724 -4.5930567 2.073722 -3.193171 -7.099249 6.709467 10.662319 7.3448153 5.7054152 0.10296464 -4.525564 4.3097005 8.749738 5.6098695 1.3253543 -4.275971 2.6003768 -2.3731964 5.436226 0.86884123 3.7545214 2.7478805 -4.635063 -4.524559 -9.031827 -4.011111 4.239266 -6.0038013 -10.126047 -5.9936614 -2.5590155 2.3188477 -4.6093717 1.4176302 5.6451874 2.5926766 1.7075369 -5.376434 -1.0864626 9.734608 -1.0564704 -5.575472 -5.7320514 0.2616069 -6.055902 -5.905591 -1.7243946 6.8165164 -2.195026 2.359017 -2.8792787 -0.9944743 -3.4194024 5.9946866 5.376941 0.45710295 2.5943677 1.2558507 7.301648 1.5153117 -13.582373 -3.948764 1.0211072 -4.9751987 -2.463855 -4.606152 0.5122927 -1.1841412 -4.4706087 3.78236 -0.86946577 2.617437 -0.39547864 3.0145566 2.4643402 3.1851652 -4.492873 12.871072 5.8401976 1.0687144 -8.441983 0.6055699 2.0969114 -0.46422344 -7.6920767 -4.6759257 3.2822492 5.27559 -12.1069565 -4.081359 -4.9278936 8.84646 0.5837106 -1.129495 -7.9910994 15.563366 -5.376791 0.3825587 -10.766283 -3.4612465 -0.41433373 1.9206814 6.0231686	DTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose is a dTDP-sugar having 3-dehydro-4,6-dideoxy-alpha-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of a dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose(2-).
134692064	-0.8304926 7.7775936 -3.5571516 -7.8562055 -0.09218256 -10.516601 -6.263978 5.9028616 -2.3677702 1.3542986 7.1521583 -10.110491 -0.16096324 8.008867 2.4823089 -2.7216 6.464692 2.5199437 -15.154221 6.284448 -8.311361 -9.194946 -2.5634356 -11.324376 -0.7252554 2.00511 1.9993316 11.645556 -4.609231 -7.043478 -0.5118882 -5.6551623 5.4433584 8.406128 3.2926123 7.9002976 1.7597557 7.1067963 -0.22208546 4.3872857 -4.961832 -0.12997407 2.1847417 -7.2895365 -6.277122 -4.3995705 6.3951297 -2.8272395 -1.3989536 9.274234 8.600153 2.800393 5.9367375 7.7263784 3.0318964 0.8062533 -3.4981701 -3.5812318 -3.3188753 -1.0653546 -1.6813524 -4.726542 0.45481443 7.9858274 -2.9361675 3.3022768 3.5505414 4.6935997 1.2933193 3.4773266 2.328163 2.751031 -4.791896 1.1833396 -2.7774966 -3.4119172 -6.5374565 8.866433 8.863886 10.888064 -4.6178813 -6.5388484 1.2022812 4.057803 2.6862822 -3.8625484 -0.6030412 0.54479605 11.754828 -4.248914 -0.53401905 -1.4994222 -0.8872466 2.6167078 -0.55172074 2.0902827 1.0501736 0.2651921 -6.529911 1.0444491 2.952513 -4.787043 -11.26317 -5.3562865 3.5058048 1.8779235 -1.7248772 -3.0360358 0.75176847 4.097802 -5.8452463 -3.7677438 -6.3688045 -2.0112395 5.9817147 -5.5206904 4.329404 3.2148387 3.842817 10.541264 5.697108 -0.4652727 -8.420926 -3.3851538 9.624255 -10.6103735 11.349711 10.6619 -2.568075 3.9151576 10.53359 0.56589866 -12.348993 7.1209145 13.640101 3.0040326 -0.95702726 -2.3848968 12.133444 6.625047 -3.5814304 -2.6347976 -0.7156974 7.1410155 12.42297 -13.966561 -4.900709 6.971494 -11.651707 2.2717733 9.247351 -4.618968 -15.864063 3.2260256 -3.2987633 -0.018637843 11.68642 4.0143967 4.622043 -7.914873 -9.83935 1.433135 -5.4285326 -7.4493704 6.4440756 -7.22483 17.916279 7.911344 -7.1986246 -2.4708438 -1.1162412 4.825869 7.922975 -1.0493703 -0.57410604 -3.7645345 11.206486 4.533245 -9.781287 -4.449685 8.414449 -2.8264225 -10.907671 -0.106513895 7.8709345 1.65915 -7.7612357 4.4816737 2.692603 4.61714 10.000179 5.5702696 0.9465652 -2.8255365 -6.705934 -0.8263131 4.2373405 1.3952703 1.6831974 -1.7467467 -4.0472603 -10.478483 2.4978304 7.2650743 -0.6337346 -0.99734867 1.7421167 -0.8615574 7.211216 3.6565223 -1.9405295 6.6338286 4.2644234 -4.2966013 6.084244 1.7610058 -7.15489 -0.37172577 2.4931664 -2.6042688 1.660561 -5.418259 -9.949817 3.0252857 -12.452985 0.054803282 3.1745272 -2.548143 -2.7236533 -0.7696284 3.5196745 7.794258 -0.9783727 -3.5444586 -1.9514866 2.3445375 4.1628337 1.0605292 -1.9167653 0.8947377 0.54290724 -7.4409795 -5.2294436 0.5198997 2.036503 -5.4208126 5.072035 0.62413967 -6.5675716 0.94183743 8.212195 7.495197 1.2824569 2.6114042 -5.7976446 -2.2604702 10.466453 -7.225867 0.620782 -7.461753 0.38240618 -7.138018 -4.781821 1.6177593 -7.172476 -0.13008577 2.234039 -0.9916407 6.230034 2.092255 0.8348371 -2.582141 3.2965753 12.293912 12.327076 -3.197327 0.3519327 4.023615 -2.1428916 -1.87908 -15.217313 -6.684062 -4.1583014 7.6951933 8.906024 -3.9191334 2.543242 -1.1333096 10.72771 0.16058214 7.7011013 -0.9878582 10.369852 -5.1649213 1.3892971 -8.880946 5.5180206 -1.9878746 3.8238666 7.851842	Hapten OTAb is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by substitution at position 4 of the phenyl ring with a 5-carboxypentyl group. It has a role as a hapten. It is a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound, a phenylalanine derivative and a diastereoisomeric mixture. It derives from an ochratoxin A.
138453913	-2.8215427 4.910712 0.8363246 0.2658998 -0.4172641 -13.600178 -1.1101729 -0.42146093 3.4070618 6.193355 1.5600933 -6.81429 -3.5611982 6.967851 5.429064 -2.3269227 3.5813785 -5.6944203 -18.245209 9.411443 -6.797599 -8.117183 -5.973509 -6.356636 -5.951847 0.56517506 1.5447211 6.5400863 -5.0346766 -5.0682764 -2.3272512 -1.2344269 -0.5347717 8.239543 10.302867 2.9387865 -5.5475307 8.586101 -0.114919156 1.059855 -5.2079034 0.11546147 0.52809966 6.452879 -5.341427 -1.48509 2.4938095 1.3081847 -2.6099646 13.22072 5.5751843 1.3930597 8.894806 2.725413 8.041608 2.2364736 -5.2093787 6.7807097 -1.2464447 -2.99745 3.5737631 -7.9478383 0.8635625 6.1867037 -5.287946 0.51486367 2.0613458 1.3375405 -0.4677803 -2.96347 3.696901 2.4359677 -5.1433496 1.8703433 -1.5618081 -4.2585998 -12.282328 8.336192 1.7381952 5.338413 -4.3572087 -4.5677977 -1.7257253 5.1582413 1.7999344 -2.6368082 2.0773735 2.6383574 6.4289804 -1.3828384 -1.1121305 0.018535137 -1.2550946 3.907341 0.8586448 -2.2266335 6.040339 -1.2117746 -1.1105968 0.10178876 2.3074698 2.0204854 -9.606035 -0.12328641 4.67696 1.637545 -2.2537448 2.0071244 2.2851782 3.4949043 -8.727012 1.9257258 -0.56366616 -2.7852192 4.3915086 -4.155008 -2.4273295 3.5237012 5.0755444 8.1833315 6.7530723 1.87857 -7.1410327 -5.176183 5.5225606 -9.610501 10.455368 4.4385705 -7.0942574 5.62842 2.524589 -0.070712 -5.328366 8.998551 9.51488 -1.9657304 2.8474371 -3.1277423 9.261768 5.6946783 -7.621775 0.3032499 2.5665631 3.221723 17.436876 -3.5823212 -5.495126 8.867133 -7.9832563 1.874177 5.304014 -1.8670341 -4.8918815 2.3294647 1.5496004 4.0434985 7.5232334 6.6339545 12.394175 -2.2479866 -10.504558 2.3823779 -5.1932263 0.10788769 3.4365506 -1.4635906 16.04099 4.4869523 -4.321109 -0.16617486 3.8213282 8.075186 4.613067 -1.7852687 -2.1026747 2.9815004 11.883456 9.017389 -1.9557827 -3.670707 -3.865061 3.8050961 -5.05365 -0.50804645 3.399951 0.23904106 -1.4065483 -5.431576 5.618232 1.2152491 7.603543 6.449553 2.5894697 3.2511525 -0.7897224 4.613069 3.5629342 1.6554372 2.766305 -0.68322116 -1.8640115 -5.260395 6.530615 7.2497225 3.2432916 -0.69145614 -1.5097485 -2.0360842 3.7196152 4.7047815 0.020775948 0.70272326 -2.9647946 -1.632137 -0.9923862 5.640223 -1.8980768 -0.8483671 2.8285847 -5.6295004 -3.7630115 0.32430735 -0.53424245 6.6734915 -7.633319 -4.9970536 -5.447986 3.1850927 2.1663947 4.3382096 2.4565725 3.687794 3.0870585 0.9510033 -0.9018445 -0.92169225 7.667793 -0.6531876 -10.108346 -5.2675953 -0.39796698 -3.8630338 2.1364827 -3.2711446 3.7670736 2.6214862 2.584234 -7.7307444 -3.2947214 0.64388883 2.4576044 5.2254877 -2.033243 3.448095 2.476069 2.9676104 3.39146 -10.026556 -4.608952 1.3117632 -1.0570135 -4.7933106 -0.6723798 -3.355187 -1.2009294 -3.140292 6.278562 4.1719537 6.7090807 2.073526 -1.5041971 -2.1668832 -0.5559906 6.4537754 10.535093 5.2560425 0.9521544 -2.5289357 5.8034434 -2.1161606 -5.4616547 -2.6123264 -2.3249178 3.0866032 10.016769 -6.408512 -0.3729604 -2.1126597 10.195842 4.656036 7.0167503 -4.2058473 12.004743 -2.0009286 1.564112 -7.0276623 -0.909652 -0.09638916 7.7140307 2.4283547	Xi-progoitrin is a hydroxy-alkenylglucosinolic acid in which a 3-hydroxybut-1-en-4-yl group is attached to the carbon of the oxime sulfate moiety. It is a hydroxy-alkenylglucosinolic acid and a secondary alcohol. It derives from a gluconapin. It is a conjugate acid of a xi-progoitrin(1-).
54703377	-1.9228805 2.6498916 -1.6721305 -3.112546 -0.6443942 -5.2991514 -2.3386576 2.4206588 -0.3833417 1.1083136 2.8028183 -3.5708537 0.49947384 1.1753619 1.9270277 -1.4831343 1.6401634 -1.0195348 -5.04814 2.6080143 -2.7132638 -4.209067 -0.46022654 -4.6936746 0.527612 -1.0569034 1.1332256 3.0904756 -1.7809556 -4.4927278 -0.6636279 -1.6617119 2.2314305 2.932139 0.37346205 4.7571254 0.5718221 2.5113084 1.3052866 2.4302735 -1.6868199 2.3864894 0.14962563 -3.2096002 -0.6031085 0.15933573 3.1113458 -0.61878616 -1.846063 3.3611143 4.6857934 -0.2730485 1.8065298 3.6230738 1.2453195 -1.1179376 -1.5639565 -1.4884458 -1.4952828 -0.40113974 0.812448 -0.7614991 -0.28069708 -0.23082143 -2.8604517 3.015006 2.5360315 1.6225432 -0.80265105 1.4674928 2.3497262 1.2176405 -3.371142 -0.5001477 -3.0226958 -1.2200515 -4.487479 1.6823809 4.4636583 3.993127 -1.0932088 -3.9119058 -1.0448971 1.4418099 1.3415909 -1.9072802 -1.3692868 0.5591014 3.554076 -0.8482036 -1.4597888 -1.70045 -0.7477473 2.390902 0.394952 0.8157497 2.873372 -1.6497238 -4.300149 0.07684171 0.03980574 -2.808503 -4.0421557 -1.9668221 1.3250946 -1.202439 -1.5683614 -2.5065253 0.68772966 1.9709622 -2.4824955 -1.2127807 -2.4781487 -0.9937387 3.1821332 -1.9435855 1.8730352 1.9050313 1.2962005 4.740842 1.7418934 -1.5165596 -1.8338759 -1.8377495 4.305422 -2.8926785 4.8452196 4.6519594 -1.0819438 0.93209994 2.956744 1.7452042 -6.2681885 2.958356 4.3747663 2.3190856 -1.6307529 -3.367411 5.7498994 4.570555 -0.68576 -1.6830668 -1.8380883 2.1956017 6.020279 -6.494467 -2.2239976 2.4780054 -3.106949 0.43703002 3.434364 -2.1358936 -6.567988 1.4070861 0.62275386 -1.0293431 4.1190085 0.24373612 1.9208255 -3.4261155 -3.2577968 -0.9106139 -2.256319 -1.1358918 3.9292674 -3.7294652 5.824353 2.7827868 -4.4583836 -1.4557844 0.51778 0.46881056 4.041726 -0.86803985 1.3364279 -1.6272011 5.0437775 3.6853242 -2.375295 -0.6751415 3.6781244 -1.7683367 -4.540496 0.47491616 1.0350966 0.18448731 -4.5230513 1.9392238 -0.40820277 0.60563457 4.0796213 -0.22455052 0.9795017 -0.19849245 -3.2608132 -1.2109966 2.8096185 -0.12632918 -0.025819914 -1.2846128 -1.8771119 -4.247072 0.06675245 3.1724737 -1.432376 0.5271036 2.4374206 -1.1834385 3.348162 2.571653 -1.2834947 3.7416363 0.6076655 -0.022575408 4.434047 0.32207114 -2.75692 0.64733535 1.6144737 -0.6754233 1.0570747 -0.8568171 -6.0022583 0.42880988 -3.871184 1.405238 2.9273171 0.06777227 -0.11884093 -1.3506044 -0.101117864 5.265059 -0.8932157 -2.1276727 -0.8465141 0.48295677 -1.3054852 -0.33243874 -0.06752768 -0.93287855 1.3172882 -1.397023 -2.032403 -0.055796847 0.09134169 -2.9095786 2.871141 0.83452976 -2.4742942 1.123364 2.7535605 2.8423283 2.1634874 0.35475498 -3.398011 -0.4535347 3.0369813 -2.0876157 1.7579877 -3.6739411 -0.09342663 -3.3495317 -1.9629854 1.5218899 -4.051938 0.026614293 0.1725457 1.7797167 1.4278189 -0.12698784 1.4777141 0.081928246 2.3659205 6.754761 4.9081173 -1.8985528 1.346055 2.5510325 0.73926663 0.6683131 -5.264978 -1.9820182 -0.23908326 3.0112789 3.171228 -2.918377 1.6585401 -0.37988988 2.8468866 -0.07968719 3.9632473 -0.913762 3.9003584 -2.3307269 0.832459 -4.267595 1.0799379 0.22785333 2.411258 3.2163882	4-acetamidosalicylate is an amidobenzoate that is the conjugate base of 4-acetamidosalicylic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is an amidobenzoate and a monohydroxybenzoate. It derives from a 4-acetamidosalicylic acid.
52951756	3.942701 6.6621118 -4.2795935 -3.067775 -5.734732 -6.6453223 -6.752556 1.1636562 2.4353664 9.4517 10.690828 -8.494072 -2.2226217 13.069732 5.8395905 -3.3677723 14.245068 -2.087162 -15.421173 3.6667585 -2.306063 -15.99377 -6.7727356 0.94003063 -5.6052155 0.23003772 -0.5125376 14.862923 -0.8433333 -9.257855 0.3222377 -0.3487749 -1.0027641 7.484908 9.101048 1.7459652 -0.65464514 5.9135256 -3.4771006 -2.8586385 -3.926938 7.4792056 12.514774 -10.596599 -3.1141045 -5.8028493 2.7753513 -1.5319608 -1.2514143 7.4754047 9.361603 -5.602363 8.148985 2.8169315 2.4081862 8.560718 -5.5621333 0.85860866 -4.332062 -1.3762721 8.833694 -5.3210177 -5.064872 10.953812 -5.4177685 -1.8837402 6.7100005 6.789484 1.9587264 -1.0224575 -6.5978856 2.2455692 -9.728825 0.27911186 3.8238208 -5.337703 -5.117354 12.896578 6.410173 9.278012 -1.1790813 -3.9009943 -0.25291166 7.805278 1.4358954 -4.7624817 2.9549792 -6.20247 12.447568 -5.6215296 2.4377189 -3.449802 -2.4276228 1.0091685 -1.3294255 5.925284 3.2998626 5.720425 -6.734454 -5.8481193 -1.5215899 -14.173698 -9.297209 -0.41558957 9.721573 5.911278 -3.5336287 -14.067029 -2.403119 7.3145094 -9.967559 2.401264 -1.408984 -3.5243113 10.270092 -4.909811 2.535161 -3.308995 4.83155 10.98509 3.6552415 0.8566881 -4.568858 -3.0815933 11.900313 -15.139977 11.337671 4.060538 -2.4514134 10.870396 5.114326 0.671448 -9.213415 3.8446233 12.789175 6.5302753 3.2221942 2.0408084 8.309052 12.987542 -5.629981 -2.4678216 -2.1558998 5.521004 8.196366 -8.477649 -7.52294 4.541044 -8.113802 -2.671929 1.1740677 -4.2693 -14.805891 1.987277 1.9707527 -2.0821643 7.242691 4.3585243 6.1266546 -9.2606325 -4.9064984 4.0509815 -4.3285594 -5.592527 -5.5069857 0.006009303 14.843692 6.107493 -13.801205 -7.122493 2.1852329 8.783938 3.3574264 1.3929865 -2.198936 -5.8815227 0.39102966 7.2893696 -3.2884867 3.721817 -0.66080976 3.8417108 -12.887481 -3.823558 2.8839998 -1.1807823 -12.013156 5.7425237 1.8310983 1.1812546 8.303725 2.9498627 3.3406382 -3.8535001 3.5290945 -2.0362415 12.370186 -0.59730464 -0.43881065 3.3481781 0.088251375 -6.594661 3.6040094 11.40216 2.0785394 4.7924156 6.4893513 -1.498158 6.7947435 6.654427 -0.8665033 4.3208003 -3.372375 -9.580197 5.10219 1.8988522 -0.9241673 0.6311917 0.37601748 1.8463558 5.638885 -10.871615 -6.438739 -0.9973022 -3.2599514 -7.591874 2.7289195 0.70459694 4.00944 3.1017642 3.885038 7.9780416 4.6565065 -5.8305035 -2.0330808 2.4229372 2.9956868 -1.1757613 -2.4082513 -12.458398 -3.8526993 0.040108413 -8.782533 3.3441358 -6.6925535 -5.222935 0.774741 5.2452135 -5.4056296 -5.997791 3.2048311 4.885087 -4.2981076 -1.1530564 -1.5049083 7.9942646 5.4112577 -4.596202 2.7947066 -2.3913329 -7.4408016 -1.7951069 -6.8579607 3.1221144 -8.221999 -4.295354 -0.61197305 -0.04845023 2.9916131 -0.9964171 3.0190454 -4.4005375 -2.2384477 13.5966015 9.830418 -2.7784119 0.3598467 6.183245 0.12097746 -5.135414 -15.049153 -6.765554 -2.0849557 6.28286 3.2021458 -7.1388736 -7.57688 1.3125004 13.132377 4.37693 4.2900763 -0.6470201 17.189304 3.7788365 -3.1630213 -14.067186 6.1621604 -2.945776 0.38624182 10.117548	15-hydroxyazadiradione is a limonoid that is azadiradione substituted by a hydroxy group at position 15. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid and an enol. It derives from an azadiradione.
6946312	-0.089901194 2.5243511 -0.79189986 -2.3956685 -1.0796565 -3.370297 -2.4729524 2.4825766 -1.1716735 1.4797785 2.7125242 -2.5199459 0.5709654 2.575435 1.4336945 -1.5693746 0.9828328 -0.19987404 -3.036046 1.7041074 -2.3477092 -1.9090703 -0.16684446 -3.1732886 0.7828523 -0.24543273 -0.069069214 3.1004806 -1.4495683 -3.4058933 -1.1289544 -1.9631388 1.2389119 2.1719568 -0.2380226 2.7358727 1.4099097 1.192751 0.030139007 1.5363925 -1.8294892 1.7963885 1.6099895 -2.453114 -0.57409215 -0.7108704 3.4999068 -1.8686447 -0.9337324 1.6257167 4.2571588 -0.8118611 1.7884605 2.1667435 0.2932322 -0.70043445 -1.321691 -3.139925 -2.1784055 0.78040016 0.4198034 -0.5074666 -0.8769058 -0.01271427 -1.0394021 1.3257805 -0.104880914 0.2264481 -0.57608575 0.90390456 1.1030673 1.2773366 -1.57338 -0.9028857 -2.2293506 -0.94771624 -2.5980852 1.0981836 2.4478579 3.0222178 1.088603 -2.2520099 0.6568933 -0.5505064 -0.79648733 -0.7354789 0.038934976 -0.2618877 2.0158346 -0.10602616 -1.6620684 -1.8272167 -0.44583133 1.2506166 0.15433986 0.9591973 1.2698662 0.1661199 -3.6170247 -0.5371123 -1.1083957 -3.0024014 -2.1850383 -0.85174227 0.68470955 -0.17734073 -0.34576666 -3.3653872 0.7164769 0.49177697 -0.5128578 -1.5637178 -1.9596817 -1.2948377 2.9620674 -1.277261 2.9789507 0.12356885 0.2850755 2.2059174 1.0577743 -1.5545124 -1.3889923 -1.3506522 2.918639 -2.4851305 2.6307209 2.0952678 0.6696141 0.39900377 2.7985578 1.1400577 -4.1660213 0.8045614 2.1642597 1.9621755 -0.71681356 -1.8024633 1.7222521 2.7677965 -1.0804567 -0.5864966 -1.4516257 1.1202465 4.4570303 -3.385422 -0.1652554 0.84546185 -2.0503867 1.0409834 2.9432411 -2.2760558 -5.5226984 0.17542242 0.4046309 -0.5135406 1.6905053 -0.41515547 0.44358426 -3.2137053 -1.2348841 -0.28657845 -1.2978085 -1.3510604 2.2893515 -2.491418 4.0084324 1.944131 -2.465389 -0.7872876 0.19168659 -0.90425926 2.6353316 0.5403925 1.191798 -1.8407506 1.7682229 1.698633 -0.86367553 -0.59717464 4.1090965 0.7234216 -2.6591046 -0.3731047 0.41683182 -0.61972976 -4.1102905 2.0240903 -0.808603 1.0626425 3.7686315 -0.30096743 -0.5705472 -0.3659645 -3.3527608 -1.5669658 1.3985146 -0.12403368 -0.6519791 -1.0812652 -1.2031476 -3.8653526 0.27831072 2.399007 -0.7333659 0.6468882 1.6554598 -1.0573657 3.2543452 2.5353315 -0.83566666 2.9672363 0.66672575 0.6743636 2.4452682 0.13903308 -1.949584 0.95441747 0.47075206 -1.2922155 1.4200559 -2.916781 -4.11485 -0.81703955 -3.6004314 0.0013032705 3.3709064 -0.93656284 -0.05867549 -1.9723284 1.255428 5.120556 0.36187798 -1.814468 -0.3457009 0.033284485 -0.9446062 -0.5251478 0.9675121 -0.2483755 0.72826403 -1.4488312 -1.8727256 0.27662644 -0.86191916 -2.2513752 2.5077245 1.484694 -2.3871522 0.62245905 1.3431536 3.3126266 1.6660621 -0.71499413 -2.161898 0.44327447 1.6503731 -0.8820803 0.7439564 -3.5613868 -0.078493714 -0.90211976 -2.3864439 1.187453 -3.495163 0.10242456 -1.443026 0.61174846 0.33837086 1.7335514 0.8017651 -0.4955244 1.7920728 4.6095314 3.8231876 -3.046972 2.4665895 2.6970508 -0.35515594 0.021695673 -3.2691705 -2.7124891 -1.9337246 2.5041337 1.6648157 -1.7472943 2.1044176 -0.23104051 1.6023483 -0.38344127 2.3894172 1.215637 2.7302647 -1.7365781 0.31521642 -2.7785556 0.42361933 0.40980235 0.78061783 2.6552005	M-toluate is a toluate that is the conjugate base of m-toluic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a m-toluic acid.
66755	-0.53884363 2.2598693 -0.45349884 -1.7328384 0.8512465 -2.6617098 -3.4936385 0.6926787 -2.6644182 1.2447478 3.625772 -2.5801938 1.0998253 3.1386745 2.3461833 -0.98215 1.2885394 0.6519692 -5.1363792 2.2866468 -1.5242089 -0.5025029 0.71242 -2.918213 -0.11458734 -0.8670466 -0.9175751 3.6484976 -1.1964304 -1.9260204 -0.1572983 -0.75314677 0.51985896 1.4630957 0.1741611 1.9102778 1.0913974 1.6476679 0.079749465 -0.66688985 -1.7512621 1.5025702 0.6675378 -2.3873973 -0.7742686 -1.820915 3.2634065 -1.8501021 0.3313378 2.2053535 3.508472 0.41194227 1.3278528 1.1897936 -1.2949555 -0.41698182 -1.8175935 -2.5032482 -2.51392 -0.24293381 -0.73839295 -1.1759938 -0.6607932 2.3643556 0.593113 0.24351537 -0.31315973 -1.1010463 -0.3165421 2.2034965 0.18721014 0.26749763 -0.7609018 1.3950056 -0.8063465 -0.76006234 -1.951407 3.6949294 2.0692027 2.81231 0.86393744 -1.0880953 0.38564903 0.1934855 -0.9947612 -1.0553554 0.70460534 -1.5916219 4.835069 -0.75065 -0.6097776 -2.6409166 0.35489023 0.40763167 1.5295106 1.3682009 0.120747454 0.09085913 -1.8202627 0.03003224 -0.9075965 -1.8928975 -2.4952452 -1.292328 0.8117731 1.3478845 0.4757352 -2.5239139 0.5565386 0.5263504 -1.0925344 -2.1978457 -2.7661552 -0.5028794 2.814321 -1.3847877 1.1610469 0.48211884 0.19107476 1.9842199 1.4425278 -0.1463297 -2.579842 -0.5044477 3.9275146 -3.9725635 1.8835443 2.8342497 0.15138552 0.7266991 2.5910728 -0.19042514 -3.6643207 1.1747013 3.1226459 2.5914116 -1.0491235 -1.6860026 0.8281288 2.0082073 -1.6520349 -0.015247777 -0.84486866 1.4936131 5.0792103 -4.050109 -0.43559584 0.5912784 -2.3714104 1.7971091 3.938931 -1.9138545 -5.8018775 1.5355116 -1.1026047 1.2194998 1.8342781 0.5335094 1.310747 -3.4708152 -1.8711195 -0.40547585 -2.0162055 -1.1839756 3.2200866 -1.1082675 5.215617 2.748721 -1.9242374 -1.5727484 0.5005443 0.35269812 2.57408 -0.20302935 1.6776317 -1.5198705 2.4934366 0.49611318 -3.4809036 -0.47706205 3.1419444 0.048400998 -3.2347386 -0.6472979 2.0853093 0.052573577 -2.8486278 1.3497207 -1.0028512 1.04473 1.686271 -0.42239124 -0.039859593 -0.9952587 -2.3409634 -0.48983896 1.5284787 -0.6660227 -0.29679465 -0.04427802 0.3499813 -3.9398785 0.94968474 1.7731999 -0.108605504 -0.39918864 -0.49154752 -0.80417883 2.2985322 1.6266813 -1.2791642 2.5377662 0.7831769 -0.3949868 2.3063104 0.52878153 -1.524679 1.3186244 0.46218383 -1.4631464 1.5008801 -3.0093722 -2.8139806 -0.83065915 -4.758022 0.041615605 2.394352 -0.32595178 0.07755438 -1.4288387 1.4761884 3.795267 0.9035278 -1.4071147 -1.414753 0.5837182 -0.501018 0.14111476 0.0867971 -1.345679 0.24787886 -1.4132578 -0.2853462 -0.21578106 0.15929396 -1.0998033 1.465419 -0.7660115 -1.5314434 2.2112603 0.36919332 2.841707 2.0552168 -0.91441613 -1.8189281 -0.5406361 0.64971954 -2.7204595 -0.2126231 -2.3423717 -0.38767785 -1.0499306 -3.301178 0.584569 -1.7273366 -0.73981166 -1.2924461 0.48475748 0.71249235 2.4728045 1.4290892 -1.7417158 1.0093429 3.0803707 4.4255967 -1.463054 1.3126184 1.8201494 1.5465876 -0.6362626 -3.1465669 -3.6844711 -2.9350543 2.8796186 2.6501088 -0.7918148 3.0659347 -1.2591615 2.591756 0.30032006 1.0546559 1.5991921 3.209969 -1.0786027 1.7066588 -1.7945542 0.43063465 -0.14250736 0.41434187 2.2895045	2-ethoxyphenol is an aromatic ether that is catechol in which one of the hydroxy groups has been alkylated to give the corresponding ethyl ether. A low-melting (20-25 ℃), high-boiling (216-217 ℃) smoke flavour compound. It has a role as a flavouring agent. It is an aromatic ether, a volatile organic compound and a member of phenols. It derives from a catechol.
92805	4.849099 6.1734433 -1.3560815 -3.2191195 -3.9305599 -9.863906 -3.2867434 -0.005794859 2.9147546 8.925264 4.638666 -8.907915 -3.2239995 9.529559 1.6175141 0.60024863 9.783701 -4.373922 -12.64804 7.138759 -8.366109 -10.194039 -9.154468 -3.2439122 -10.698836 4.446239 3.011932 15.418148 -0.84181637 -7.998811 1.1712415 2.4623175 -1.2100673 8.627117 13.545991 0.41423717 -2.6638057 6.2230797 -5.0755844 2.4731185 -8.156519 0.8015772 9.149384 -0.17991279 -4.5641036 -1.7991614 2.8285177 0.6747391 -1.8934205 9.2230425 5.7627583 -3.0984838 7.065133 -1.6130205 5.375871 5.3299513 0.279745 7.7670217 -0.9676134 -1.0706437 6.815003 -9.892298 -1.3196354 10.929921 -5.4325433 -1.8570919 3.5718465 5.2444043 2.4444711 -6.0183864 -4.3766465 4.3566117 -7.7766004 0.49725512 3.638933 -7.098848 -5.313772 9.1684265 3.0925376 3.777518 -4.3743644 -3.6920156 -2.771418 8.4613495 3.2499814 -7.7665954 6.7312303 -2.6499834 12.283523 -4.98539 4.077934 -1.702801 -2.641255 2.8459969 -2.3771524 4.571274 0.4377442 1.5969398 -3.6639836 -2.75665 3.1404555 -7.5752563 -11.053586 0.54604506 6.3793497 4.92302 -8.661246 -4.92666 -5.6967688 8.490699 -9.608608 3.5189536 5.5325613 -0.9709803 7.7640615 -7.734245 -0.41825283 1.9829428 6.7810397 9.090887 5.327202 3.4944897 -6.050975 -2.7896547 5.9205446 -12.713647 11.752596 6.330271 -7.7688603 8.066077 4.370295 2.2737763 -10.65966 3.4252095 10.688598 1.7699457 6.5291657 3.0624309 12.616685 7.9943805 -8.264934 2.2041674 2.4927697 5.248941 4.7652016 -6.4180403 -8.224255 7.7256055 -7.128106 1.3270797 -1.2793851 -1.817239 -8.363641 3.2129261 5.0229526 -1.7473001 10.152969 6.186419 10.465197 -3.797497 -11.018214 2.4469032 -7.362326 -4.737354 -10.867522 -3.5995748 13.685262 3.4649842 -6.717055 -2.3319137 -0.34073094 5.978089 2.826256 2.3648815 -3.5021403 -3.014485 3.318554 11.68953 -4.209623 0.24030384 -4.1270514 5.379022 -8.47399 0.7408351 5.756173 0.43361884 0.26827994 -2.7656932 3.9095986 4.338749 9.003319 8.840479 5.482254 -5.9888105 2.2417288 4.1768804 7.3025885 2.1624835 3.8786025 3.7620916 3.347266 2.1160247 7.161647 8.977868 4.7301626 4.4492917 3.019877 0.2830745 2.6720238 7.098944 1.2521695 -2.0088866 -7.022791 -6.951641 1.0879209 3.359119 0.05174309 -3.7728882 1.500045 -1.3464055 3.73126 -5.7957354 -4.6175222 3.378658 -1.0153499 -8.357076 -7.089358 2.553441 -1.1400869 7.599315 0.31486836 -1.3715689 2.9838178 0.616218 1.6489813 3.2762175 6.96517 0.799385 -2.7392564 -8.588253 -6.979558 -1.5116935 -4.2957807 2.2547278 -2.795105 -0.18594871 -1.8391751 3.728345 -3.3943923 -5.7013946 5.5895243 1.2638026 -4.611219 5.4888 1.3989966 9.142723 6.0572224 -6.3764205 -1.6377468 3.9913101 -6.3674936 0.30672324 -3.323307 0.5102644 -3.6084054 -2.6620333 3.504147 -2.7658725 6.877829 -1.8828354 -3.017557 -2.1117306 -2.9963238 5.805419 10.482722 2.3459823 -2.1959724 -3.757149 -1.1559713 -5.9984746 -7.9292026 -3.2421863 2.6717186 -0.66491014 2.820763 -8.742855 -12.161849 -3.5141442 11.76942 4.482918 3.7120237 -2.7692423 14.572029 -1.29197 -4.0113444 -13.791324 0.9240189 -3.4052222 4.755647 5.2290206	Hyocholic acid is a trihydroxy-5beta-cholanic acid in which the three hydroxy substituents are located at the 3alpha-, 6alpha- and 7alpha-positions. It has a role as a mouse metabolite, a human urinary metabolite and a rat metabolite. It is a C24-steroid, a 6alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a member of muricholic acids. It is a conjugate acid of a hyocholate.
33741	0.6975466 3.7530475 -1.7730312 -1.6547998 -1.0072242 -1.6928517 -4.9807053 0.5405991 -4.25719 4.574505 6.229614 -4.956107 0.18187894 7.437751 3.6475847 0.2978789 4.946659 -0.26624846 -7.045281 4.127211 -2.6532311 -2.4852607 -3.3356795 -2.876962 -1.9099809 1.2363825 -1.4507765 7.761388 -0.05460181 -5.75216 2.3671396 0.7069728 -0.8722011 4.766229 4.846111 0.0601786 -1.0512322 4.918974 -1.2097131 -1.941486 -3.9540794 2.2223413 5.4564776 -4.385281 0.64431673 -1.9591446 3.7693608 -4.0326443 -0.8174412 2.5129402 4.690747 -4.083394 2.5959144 0.052393988 -0.65590227 3.4117906 -1.7364043 0.60975933 -3.466199 -0.60480267 -0.14357832 -1.5983016 -1.5990176 8.539956 -1.0094743 -0.5345801 -0.42944708 -1.1473999 0.28755733 -0.15883656 -2.4566455 0.6033714 -2.0695324 1.2617921 0.98135626 -1.4902853 -0.8258765 8.179035 4.685138 5.0132546 -0.8544452 -1.638758 -0.056659788 3.1765606 1.8683105 -2.905385 2.6802714 -3.2354214 9.23627 -3.1558 0.7053221 -2.335291 -2.1423898 0.54919237 -0.3926487 3.4838965 -2.29467 0.14163183 -1.244106 -0.056639954 -0.7735006 -6.5018854 -4.3306737 -0.010344207 2.9736981 4.079349 -1.2325983 -6.515596 -2.0481055 3.6367774 -3.9514315 -0.80220824 -2.2703342 -2.6487563 6.4386983 -2.918063 1.3435531 1.500304 0.29691562 4.4291964 0.93331516 1.5950773 -2.9495552 0.5906389 6.3294916 -8.633217 5.37368 3.4325285 -0.30152443 4.1222663 3.863781 0.3756408 -9.535872 3.3282325 6.511455 3.5312054 1.3500775 -1.1330135 2.7114716 3.3490984 -3.4825017 0.7910321 -0.79655945 1.3093972 2.8684218 -4.1580935 -2.1130006 2.622526 -3.582067 2.2537854 2.0866117 -2.4286554 -7.5647426 3.3154259 -0.52754104 -1.2795523 2.2481039 -0.06442913 3.4239662 -5.4540806 -2.5395539 -0.48956147 -6.0587854 -1.8272524 0.40267912 -2.5164557 8.566247 5.701268 -2.1472008 -1.0662392 0.570817 1.4262929 3.3025627 0.38964495 0.8290952 -3.167962 1.0751703 2.2516115 -6.5558434 1.2565246 1.9667995 1.0940274 -5.950941 -0.25928557 4.1431723 -1.4105941 -3.6950023 3.1098385 -3.0456738 0.44433895 4.884747 0.54049784 2.0137775 -1.8332965 -0.76031667 -1.0782197 3.3527226 -1.2184839 0.4095728 3.0721922 4.3511744 -2.8700097 2.1256301 2.1438572 3.0639915 1.3646004 0.8890965 0.30763274 0.70400345 4.2135725 -0.82248175 2.2310028 1.2219933 -2.35176 5.0981894 1.188317 -0.504748 1.0982856 -0.716959 0.5867917 3.4632306 -5.9546247 -3.4935918 -2.2471285 -2.9243877 -2.9475327 2.0361917 -1.5879954 0.27473664 -0.08135052 0.8264761 3.088282 2.1511958 -1.3254021 -0.6293237 3.080111 -2.9547389 0.16818559 -0.6671931 -3.5791728 -1.3759246 -2.4582121 -3.055196 0.9155072 -4.9223146 -1.3219143 1.5211377 1.7947088 -3.703215 -0.13964695 2.1350393 1.9213915 3.8867357 2.0886428 -1.889844 1.8717582 2.8034449 -4.239084 0.94033146 -3.8183255 -3.263664 0.25122577 -4.61039 1.4187438 -4.662862 -1.0447409 -0.38989437 -1.5759883 3.1737618 4.4244905 0.03639801 -3.4754922 -0.84246296 6.7685504 7.8818808 -4.8391576 -1.3229289 2.919541 -0.8179976 -4.5142636 -9.102317 -6.4475846 -5.3769097 4.553182 1.3165209 -4.1455946 1.2149727 -2.1335583 5.3896327 2.487824 1.0701351 -0.47723347 7.51207 -0.121649995 0.02879497 -6.87028 1.8849142 0.39112383 1.980845 4.9962363	(R,R)-tramadol is a 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol in which both stereocentres have R-configuration; the (R,R)-enantiomer of the racemic opioid analgesic tramadol, it exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a nicotinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist, a serotonin uptake inhibitor and a metabolite. It is a conjugate base of a (R,R)-tramadol(1+). It is an enantiomer of a (S,S)-tramadol.
71296202	-1.3986814 8.508351 5.014664 -0.8338671 1.4272821 -22.393726 1.1777569 -0.18122384 12.260753 5.6399913 1.0130836 -6.1697865 -12.244964 8.314777 5.877113 -1.6293567 4.644165 -7.92075 -25.550413 12.598083 -9.376354 -15.798443 -13.63578 -5.0409126 -9.940887 5.7148166 2.3266375 6.7251105 3.0749948 -4.960493 2.7517827 -3.0805764 2.506501 10.581475 21.77851 -2.276173 -5.7176538 11.306265 2.0962012 -1.621423 -13.892778 -0.8040362 -2.722911 1.8789959 -3.0462673 1.032507 0.0340746 7.541332 -1.9167483 24.720312 10.188847 -5.4261675 12.922236 0.37990728 17.2536 -0.54959613 -5.581772 10.020755 -5.948643 -0.8281119 5.3480525 -8.06275 -0.1598623 7.670889 -7.3256288 -1.2973782 2.7225778 5.0109487 -1.0420994 -9.083831 -0.41343275 5.2186503 -9.702012 4.133535 0.60790867 -6.9976625 -19.247553 13.1374235 -0.8337271 4.259422 -10.350461 -8.715779 -4.3689675 4.681628 4.653897 -4.115144 12.2759 2.1900766 7.795331 -2.442395 1.0257214 0.19955258 -1.809215 1.842892 -4.43873 -5.5495605 7.5441175 3.7541246 0.6514495 -6.953107 10.278399 -0.75557715 -15.641199 -0.6256466 13.700028 4.122057 -0.047161505 0.30631208 1.6570709 3.5804827 -8.725351 5.780111 6.5203986 0.059746772 19.204714 -11.765534 -3.7230172 4.2575874 14.272046 7.5983763 12.929555 3.3771355 -15.206844 -4.3614078 6.674116 -22.497751 18.229687 8.155104 -14.678238 7.0481296 0.38758487 5.0904665 -12.386102 16.119131 23.45059 5.4407654 8.614235 -5.2219896 15.113359 14.727565 -8.52762 -0.3780076 6.059619 5.141685 22.967014 -4.1699767 -6.7118626 17.807087 -14.362292 3.2210298 11.097046 7.303624 -11.765746 1.1310196 0.37853026 7.010206 22.30235 9.9874325 19.377422 -4.2926745 -19.907522 1.7706013 -8.528809 0.16027997 5.725172 -4.6737413 29.777073 7.8136024 -13.685369 0.5267339 8.440081 12.473469 7.715591 -4.0734453 -1.9805613 1.2318833 11.829759 12.2457905 -1.5597247 -1.9437077 -11.803134 3.9918878 -9.720009 -0.760655 0.8823279 -6.773611 4.1886015 -10.728569 5.5501966 0.0043097734 6.5300856 8.499291 0.7520543 8.012049 -2.560256 9.285336 0.6071669 1.0556915 3.4658897 4.706841 1.0256398 -0.58523613 7.269274 13.730803 6.7149773 -0.549134 -2.666303 1.4220508 -0.4794292 10.491151 2.2482271 -2.8074436 -9.464842 -4.819103 -7.1192102 8.380482 -1.325052 0.57047164 4.6071687 -8.670173 -2.3072698 -2.5778813 1.850677 10.457924 -3.590108 -13.238577 -12.973971 1.1477494 3.7560904 6.0078106 0.33858377 2.1781757 3.766067 4.852759 -1.4036226 0.532074 13.338187 -0.41806203 -12.440083 -4.2394724 -3.6361597 -3.0400522 -1.8904917 -1.9045193 8.550028 1.4732157 -2.0768003 -6.702816 -4.755499 -2.803906 3.8073955 2.7076907 -7.0464063 8.439481 10.013467 10.630275 -0.8250245 -21.212673 -4.5877757 6.6925807 -7.787164 -4.365294 3.5040917 -2.5506968 2.5497131 -4.094231 8.302561 5.1411066 12.015269 0.64862233 -0.17673503 1.0356436 0.0780252 -0.5413634 17.72338 13.00007 0.19863535 -8.965505 6.242168 5.5182047 2.6188285 -5.4473624 0.18424344 -0.084199816 11.732168 -11.630529 -8.56223 -5.458857 13.544074 4.657905 3.0933268 -7.5491366 19.22089 -2.2683606 3.2544644 -17.585941 -2.1969206 -6.6469326 9.321104 3.3135858	Kanamycin D(3+) is an organic cation obtained by protonation of the primary amino groups of kanamycin D. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a kanamycin D.
5364513	1.5423251 3.0195289 0.98099434 -5.850375 -0.36242062 -4.6122603 -3.261284 2.9907618 -4.771877 3.2839043 5.637789 -6.31936 2.5867958 -1.0487509 -1.2292489 -3.6300533 0.51176417 5.1289086 -7.9417276 0.4417705 -2.4841576 -1.9212468 0.8446101 -10.455709 -3.0805495 4.865126 0.8107637 8.157874 -4.824978 -3.682208 0.65951073 -4.160413 -0.8215548 5.221209 6.8059993 5.0391364 -4.4294667 10.901519 -0.73381346 5.5875025 -0.3184548 -6.596556 -1.102092 -1.8590713 -7.3680105 -1.3506626 -2.5293217 1.8385036 -0.5549735 4.831269 6.6083765 2.5745168 5.007515 4.926162 3.0473557 -5.491267 0.09807319 -1.8140746 0.5510117 -2.9879763 -1.8085089 -8.290531 -1.0938522 10.715769 4.5457215 0.054300547 -0.089978375 0.118929125 4.217818 -2.6123648 0.5034473 -0.5770799 -3.6438138 4.7206626 -1.4887261 -0.36853388 -3.0650349 6.196178 1.8082318 2.268408 -5.9016943 -1.683531 0.113903254 6.697875 2.5589466 -0.738378 0.8340399 1.0660995 10.62512 -5.5726266 1.5608778 5.822888 6.4835935 -0.154029 -0.036366448 -1.1968336 1.3713428 -0.10094507 4.3727355 5.289059 4.7229323 1.7648789 -4.7344694 -1.4090465 -7.0564933 5.4134746 1.4517907 -1.0023129 3.5926998 7.489825 -3.4247253 4.323708 -8.181797 -1.8194443 0.34661037 -0.22623415 -2.073425 3.2698483 4.519907 7.385324 9.684836 2.3995 -3.2492456 -0.28054413 4.0146723 -14.094818 6.518384 7.9130735 0.60735023 5.8390965 9.452347 -6.8156095 -3.4074411 3.8571522 5.5819855 -2.8078182 4.0202785 3.163201 10.797915 0.97708374 -5.4036117 1.3737277 -0.31785265 3.5845685 9.312691 -13.579169 -4.5809336 9.025345 -7.058911 0.57839304 1.4297429 -0.40350246 -6.487803 3.418723 -3.7459779 2.932027 3.5477438 8.72848 12.767887 -1.7331555 -9.5617485 3.101664 -3.6159518 -5.967006 6.9058757 0.946637 4.905713 9.69217 -4.562978 5.980058 3.20575 7.6912565 -1.4583749 1.9143249 -2.0086904 -0.59607935 11.143028 4.4005394 -9.264468 -9.641127 1.7664863 1.3511583 -4.291894 0.23383872 5.972045 2.9848993 -4.123207 0.62749666 4.5396137 7.858756 1.6652021 10.54248 -1.2378469 -1.6879246 -0.03680263 1.7964003 3.1142368 4.8315835 5.1451225 2.405253 -5.269799 0.3227508 2.9107544 2.9230502 1.417478 -6.6773963 1.2995505 0.057677105 0.98395634 0.51780903 -3.7821455 -0.18319327 4.8429313 -8.813947 1.280773 -1.8647534 -5.1567492 -2.133495 7.1083646 -2.565199 -2.1613164 5.682564 -4.2321253 4.2246704 -15.055755 2.6507006 -3.6721215 0.19604637 -5.7088633 6.181012 1.168598 2.284606 -4.1387773 -4.339852 1.218257 0.6947737 8.076206 -0.70502186 -4.124223 -0.36732307 -1.8473233 -2.2705402 2.3874567 -2.5462766 0.8220966 2.920909 1.7409081 -1.8999919 -3.9747822 6.824826 4.73379 -1.066789 -1.5028944 0.6929038 1.9004614 -2.290373 5.175243 -6.1552763 -5.7837877 -3.9829702 0.9864023 -5.301408 -1.4580404 -3.5305827 3.720438 -0.014385089 1.0480886 -4.9521713 6.0281305 -2.358846 -5.1087084 -4.144908 1.8874859 2.8300035 -0.99858963 9.001313 -2.71859 -2.3542035 5.976392 -4.478579 -7.230194 1.0506042 -4.171114 -1.3053724 6.60373 4.348394 1.7668064 -0.7910591 5.635097 5.194382 7.0686874 2.626883 4.371263 0.14180285 3.096659 -4.484545 5.0172734 -0.39048934 2.90529 5.126205	(E)-16-octadecenoic acid methyl ester is a fatty acid methyl ester obtained by formal condensation of the carboxy group of (16E)-octadec-16-enoic acid with methanol.
90659890	8.315903 19.683086 6.7544994 -8.8761425 4.6495996 -26.27809 -3.9037464 15.703404 5.595875 13.0964 16.528582 -13.948242 -2.3563607 6.5698786 4.745119 -11.232764 4.4997053 -2.1095178 -30.222221 12.979396 -23.474361 -19.386812 -19.137426 -16.204748 -17.123953 6.774407 5.1798635 17.398266 -7.9026365 -16.198793 -1.9709957 -4.172298 1.3882121 16.24403 19.259 7.956309 3.7235236 18.15353 -0.6229086 7.150103 -14.349789 0.10400164 -3.241276 -7.4800034 -17.089598 1.5672909 8.573206 -0.3560813 -4.5079412 7.635918 23.560843 -1.4969468 13.310754 10.616534 18.705555 -4.691845 4.139415 -2.3921905 -9.649929 -11.360924 6.0518622 -11.51117 9.303186 12.186544 -4.255874 0.08779362 9.492139 2.2787957 5.328509 1.8655549 0.6213237 8.831843 -20.531475 5.4573917 -3.6882417 1.1929302 -19.41066 5.933027 5.4211802 6.935694 -8.7541895 -11.743479 -2.961103 7.318245 3.2022429 -4.0877843 11.631117 9.810325 14.5914545 -7.0213203 -4.9002504 -0.59668916 3.8847296 4.077448 -9.097102 2.3767056 14.913509 -1.350351 3.88032 2.2047346 9.554472 7.3945475 -10.349851 -2.3397179 -3.2411926 -4.921533 -0.8350281 -3.267179 6.351149 21.11779 -18.653933 -6.466585 -12.07039 -1.4495276 16.025358 -0.20323221 -1.3177533 -0.20498496 13.976568 12.29721 19.11456 -3.7937462 -25.047712 -1.3312733 10.651399 -22.005331 29.263227 16.518288 -1.7163768 18.56865 13.418728 0.2172504 -18.068653 18.259716 23.62256 2.2656286 7.607384 -0.778476 27.680864 14.275054 -0.7286359 -6.732906 2.9018197 16.983877 26.915901 -22.22712 -3.3383875 25.35963 -19.981283 2.5874217 13.858839 1.4915863 -23.247484 0.49159914 -4.0526123 3.7651365 18.54713 19.36842 20.961672 -10.112526 -14.053608 3.0804422 -19.312649 -12.002389 7.4347696 -14.5569105 27.34291 11.248341 -19.179962 -1.1477987 5.802132 12.198349 11.355131 -6.102615 1.2060952 -7.9127483 23.05706 11.590338 1.5910473 -7.6975904 3.1855216 -0.57836574 -7.45196 -2.2925029 10.87085 -0.11035347 -4.06099 -1.5330347 4.020791 1.0542505 16.041573 14.033621 2.468076 -3.1907105 -9.106599 3.8229485 3.8682573 -3.3886309 -3.4641778 -2.8538098 -10.67856 -10.6724825 11.519912 19.200327 1.4431899 4.1822295 4.475312 -1.6094973 14.51625 14.803451 2.767388 1.4541688 -1.3975401 4.807128 -0.46646452 10.506914 -5.253016 6.412515 12.6623745 1.013799 -2.3152165 -8.373423 -9.2677145 7.726428 -17.085876 -11.308536 -3.2600417 0.8720406 -0.42157942 -1.8378383 -1.2165585 14.001913 -6.662645 -6.6070347 3.776495 1.9932182 18.248987 -5.5820646 -1.1728497 -4.4355707 8.561916 1.058648 -1.4869379 -7.627352 13.403205 -2.3021152 2.429701 -4.917612 -4.1146965 -2.5055022 14.882219 8.222026 5.286641 -0.090424314 -3.5967634 8.605369 5.109686 -18.820488 -3.169925 -3.0834446 0.1246365 -8.271076 -1.595674 -3.1094687 6.6634574 -2.555863 5.039312 4.677045 10.155796 -6.8331017 0.2170288 6.4633164 15.796558 1.1077137 23.595383 2.985961 1.2893368 -13.417256 -1.4824622 2.7898557 2.0473971 -7.0843062 -8.935469 0.48352113 14.195276 -9.103036 -0.20246747 -7.6524925 7.3434367 -6.214207 19.549595 1.2573332 14.907302 -8.505301 2.2254226 -18.359938 -4.9065084 8.744436 7.1943755 7.6998816	(2S)-methylsuccinyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-methylsuccinyl-CoA; major species at pH 7.3. It is a conjugate base of a (2S)-methylsuccinyl-CoA.
1788	0.34969327 5.038838 -2.5873487 -5.085937 2.4288821 -1.6759577 -9.353058 4.0465198 -2.494429 1.2508398 6.618376 -7.61218 -0.7863587 8.514 2.9265501 -2.7591999 2.5793211 2.2100732 -10.327155 4.034472 -5.042907 -3.7033272 -2.367751 -7.655234 -2.0256672 2.2357829 -2.1488795 8.068902 -2.601517 -3.481301 1.7234313 -0.49766767 4.5498767 6.038686 2.4288914 5.8130736 0.75699854 6.690095 -0.55941886 -2.5280385 -3.5360227 -1.635221 1.6308677 -4.3351707 -1.2361798 -2.946859 7.444298 -6.216373 -0.29740095 4.7643514 6.4187317 -0.42473537 6.6106744 4.060016 0.9753374 0.7495496 -2.7527676 -3.098793 -4.611465 -1.2366848 0.19858187 -4.382002 -1.29464 6.414849 1.5195024 0.493854 0.3515376 1.4840624 -0.1554747 2.6804938 1.4497243 -0.16783622 -1.6944963 -0.2596656 -2.6503284 0.021531358 -3.2874322 10.173951 9.334119 5.993882 -0.6130503 -3.632874 3.2362163 1.7479773 0.11326869 -1.0349299 1.2449745 -0.44542938 12.422757 -4.5514197 -3.3771038 -3.821369 0.72791946 -1.9623344 -0.7113842 1.690238 -0.17767881 -0.138152 -1.8336201 4.0560083 1.2705696 -5.4645734 -7.0054183 -3.6721702 2.6030166 2.9242353 1.044159 -2.8535135 2.621569 4.0212517 -4.4612746 0.42102388 -4.7032533 -2.5899756 7.0240226 -4.878356 0.54195833 1.4769577 2.2748134 8.580802 6.1772194 -1.1381187 -6.771541 -1.4919838 7.4834304 -9.882722 8.750472 5.537224 -1.1608621 3.1306736 5.152638 -1.9273111 -8.0251255 4.626343 10.237171 3.7074466 1.2165315 -2.2541711 6.3237867 5.992803 -2.7327135 -0.95610607 -0.9965523 4.1347437 6.9344597 -9.8964205 -3.7468066 5.8567815 -9.296579 0.7486681 6.667195 -2.2383075 -9.065592 1.3093996 -3.0318284 0.025427163 5.9714847 2.8379593 3.1054955 -6.974794 -3.2624953 -0.86798155 -6.8352714 -3.7448745 7.3401623 -3.137818 8.793361 6.074979 -1.8519199 -0.12113392 0.5221296 -0.010861225 6.645383 -3.500719 1.6028174 -2.6819372 5.115255 0.86651415 -5.2476163 -0.47862065 3.6361222 0.7984848 -5.6525335 -2.9166658 5.533436 2.5182555 -4.626864 4.0733333 0.5569627 1.9848607 7.7373962 1.4824016 -2.2140713 -0.8574358 -4.597518 -2.8531759 -0.016387045 -0.69012237 1.07539 -0.7586474 0.63081586 -6.1458793 1.6454792 4.085314 -0.39477083 0.5441629 -2.0583196 -1.8312229 3.7724905 2.6693 -3.8243425 6.3905473 4.981958 -0.6171049 5.0434885 2.0125701 -1.5448394 1.4687773 -2.5843222 -1.6683831 3.2787137 -9.196103 -8.100429 -2.6675165 -8.685096 -1.1446244 6.990579 -6.8062515 1.7869257 -3.2394283 -0.17270304 7.3945584 3.1194777 -4.017695 -0.8059326 2.3992097 1.9949262 3.4884975 0.12635463 1.4992384 1.8102055 -8.647117 -5.150233 0.8011021 0.117394 -1.9568985 7.443714 0.8303945 -5.6968765 1.4652964 2.7370117 3.984325 7.3915615 -0.35822535 -4.9375362 -1.4609338 5.958065 -6.2748175 -1.2337362 -9.520684 -0.47893137 -3.4096787 -4.243765 5.4391236 -5.5865803 -0.94994485 -3.7937243 -1.1247841 1.9137706 5.4471364 -0.32132015 -2.2943206 2.8755314 6.1148705 11.686027 -3.6641333 1.2834699 2.161022 -0.3221641 -1.1303353 -8.185906 -6.671641 -3.823957 5.596595 5.8034244 -2.2802804 2.4522233 -2.010073 6.0301166 -0.68856764 2.5461483 2.818385 6.4358487 -3.5579603 5.3653474 -5.8433776 2.1152542 1.6226597 -0.6891395 4.8378243	5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole is an isoxazole compound having a metyl substituent at the 3-position and a 5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl substituent at the 5-position. It has a role as an antiviral agent. It is a member of isoxazoles and a member of monochlorobenzenes.
3342	-2.3969448 4.758616 -0.8713445 -3.5290158 0.19764562 -7.068613 -4.734672 2.3346846 -4.799028 0.7988582 4.5999374 -5.225363 1.0058413 4.4538407 2.9754755 -1.2592304 -0.34180403 -0.34296507 -7.2951136 4.262588 -5.4071608 -1.3957736 0.26447198 -6.340796 -0.667596 -1.0276774 -1.2403502 5.491334 -2.1529102 -4.2251735 -1.0585957 -1.3659862 2.155428 2.483658 -0.92410153 4.2923136 1.90128 2.217729 -0.8889801 1.8146583 -3.8842773 3.1473064 1.5711058 -3.6337814 -2.5867639 -3.3752613 6.039975 -2.3988326 -0.76934624 2.74191 6.98138 1.4377226 1.6416616 1.4704967 -1.5571569 -0.72067714 -2.0675647 -3.1533918 -4.042194 -0.14031142 -1.7607294 -0.8546891 -0.3504759 2.8404765 -1.1301494 2.7553663 -0.099510714 -1.1031269 -0.6153264 2.5711553 0.30517393 4.578192 -2.7593513 1.4661236 -3.1125734 -1.4725367 -4.0318856 5.281594 2.9094968 6.0586815 1.9206622 -2.5717597 0.92350185 0.13728023 -1.5950898 -3.282614 0.6797719 -1.6918147 7.1905274 -0.05895728 -1.6809092 -7.1340466 -0.6362742 2.5204341 1.3286344 1.5591023 -0.07401559 -0.34740096 -6.443155 -0.00588461 -1.5965817 -2.3425756 -4.039608 -2.4394512 1.7042022 1.0399528 -0.86856145 -4.2194734 0.35485172 1.2754661 -0.8773577 -5.97819 -4.819234 -1.4664661 3.6612234 -3.0073051 3.4668388 2.1358075 0.5128554 3.5249972 0.4306375 -0.68181044 -4.2940626 -1.3925915 6.516693 -5.772187 4.323799 5.8503604 0.006626524 -1.6137513 4.884424 0.66484165 -6.4850445 1.1251419 4.408273 3.451129 -3.6240287 -4.4380336 1.2742338 1.793104 -2.8618543 0.7732965 -0.3863958 3.1638315 10.3786125 -6.8631105 -0.63349813 0.2692747 -3.6742616 2.2612875 7.4116073 -5.5928326 -10.305722 2.1171963 0.20365329 0.6807911 3.3007116 -0.24626744 1.3307683 -6.332222 -0.9817023 -0.82930493 -2.4805105 -2.571493 3.0718198 -2.5659213 9.292125 3.5778039 -2.4105225 -3.6400223 -0.7870887 -0.95504963 5.219368 -0.25114292 2.9150832 -4.6498775 4.820694 -0.10159236 -7.0056396 -1.9136043 6.3215165 -0.09951544 -5.4798107 -0.5742936 3.8913224 1.6221739 -6.5598 2.5676818 -1.6072409 0.636329 6.3073564 -1.6289586 0.5474066 -3.5456371 -4.599377 -2.914335 3.6093078 1.0030646 -0.78089106 -0.8399275 -0.70399904 -6.5234566 1.9659767 2.7425246 0.23907618 -0.15611754 0.46750337 -1.3794875 5.2028475 2.673307 -0.9425897 4.605434 0.35002658 2.2014031 4.757885 1.4506629 -3.998814 3.0844617 1.1893728 -2.992158 2.5032773 -6.332369 -6.3575635 -2.6205573 -7.577782 0.6588226 4.701084 -0.2787911 -0.63863474 -0.9329428 2.5324695 9.023688 0.96223986 -2.507648 -1.9458039 -0.5917281 -2.2784688 0.079352856 0.27368045 -0.85235405 -0.5502958 -2.6272311 -1.3456196 0.5068594 -0.78884107 -2.8941536 1.6689177 -0.856056 -5.063606 1.9120237 1.0233818 5.8874907 3.432836 -0.86485445 -4.879756 0.17149867 2.9434173 -3.5311506 1.2205861 -3.301361 -2.0304372 -2.2290244 -4.437576 1.8721801 -5.2284465 -1.0333793 -1.6065094 1.1583946 0.9383786 2.721939 2.189104 -3.004918 0.74170166 7.3478856 9.873475 -3.488135 2.5805135 3.8366575 -0.18361875 -1.369422 -6.7675376 -7.0574884 -4.945786 6.049908 3.9458108 -1.6664943 4.198965 -1.2027658 4.2001886 -0.5621321 3.163084 1.2388005 6.0549436 -3.4731703 0.7326937 -4.3077416 -0.5219671 0.1548107 1.0817974 3.935536	Fenoprofen is a monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 2 is substituted by a 3-phenoxyphenyl group. A non-steroidal anti-inflammatory drug, the dihydrate form of the calcium salt is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic, a non-narcotic analgesic and a drug allergen. It is a conjugate acid of a fenoprofen(1-).
29307	2.1028976 8.347921 0.6467458 -2.7554774 2.87095 -4.3621655 -6.821642 2.9943068 -2.4618363 3.485486 9.850025 -6.8542423 2.5970113 8.03435 3.536793 -3.4585562 2.6545556 -0.26031908 -9.781631 6.8082213 -4.67107 -0.3126418 -1.904934 -4.5191565 -3.5608563 -1.3576877 -2.6002636 5.3379426 -3.6886513 -5.065569 -0.58994144 0.7210912 -0.337523 4.3150196 2.8064327 3.341787 1.9310873 4.9024625 1.4760959 -2.5232937 -2.322115 2.9937952 -1.4759448 -4.1700997 -3.0469058 -2.4105499 7.119049 -4.3675165 -0.62807417 2.1356454 8.350734 -1.0833013 2.2047238 3.5019608 1.2600338 -3.1589282 -2.0789864 -4.545647 -6.12441 -0.7325634 -0.44118777 -3.6385994 0.69665635 6.328518 1.4846509 2.211327 -1.5337828 -1.3441746 0.5528843 3.4838936 -1.1906573 -0.7283015 -4.042374 2.7866116 -1.6315013 2.4108577 -5.2481637 6.6476784 3.7789507 4.6849036 0.8705212 -1.453201 1.4623348 1.5102661 -3.4212637 -0.69417423 3.6417503 -0.57903874 9.27385 -3.419629 -2.3520782 -4.050148 1.3769616 0.24024399 0.06822784 1.159509 3.7235847 -1.3778244 0.8670007 1.893452 -1.1211296 -0.30483925 -3.854449 -0.5509627 -0.6580122 1.4556309 3.9478748 -5.3533874 0.3608091 5.7134337 -4.6966143 -2.6682014 -5.058399 -1.8325021 4.414578 -1.1638979 -0.57731235 0.9555772 2.5186434 3.5398946 4.6536374 -0.7587579 -6.419 -1.7681994 8.613221 -7.8240986 7.4844127 4.437646 1.2048239 4.6335998 5.4168873 -0.5031366 -7.040563 5.3256655 7.058089 2.2531273 0.17854682 -2.3299358 3.0847242 5.7699585 -1.5484974 0.5368625 -1.7528764 2.2715938 9.762706 -5.0834584 -0.95084137 4.678816 -6.13972 2.8759818 7.430769 -2.514276 -10.16769 1.6172047 -2.4141564 1.4243517 1.8892506 4.433812 4.410624 -6.69671 -3.657364 -1.6947949 -7.6844378 -0.9007212 6.6815743 -2.4993978 10.31486 4.8172674 -4.651149 -0.7847265 2.8137727 1.1698065 5.108963 -0.4111455 1.7086048 -3.0504954 8.146473 1.0551157 -3.0066943 -0.14464068 3.4273272 1.8071682 -2.7906687 -1.433187 4.2986107 1.5876398 -4.1197543 1.8398652 -0.9890201 -0.9618759 5.0826764 0.1651635 -1.6018646 -2.7395544 -2.664239 -2.0104368 1.5972803 -0.8156511 -1.5217066 0.2706341 -0.12540218 -6.6049733 1.6555372 3.864532 1.5033107 1.9322399 -0.07922183 -1.2737409 4.9395237 5.277334 -3.3219223 4.131352 2.3662388 2.2646656 1.8006433 4.3442826 -2.256568 5.3734922 1.909468 -2.110224 -0.33109987 -8.223178 -4.7004614 -2.3558254 -7.858115 0.33233488 4.6756353 -4.0866785 3.2535079 -3.573727 3.0250883 8.294693 1.8882157 -3.9755526 -2.0956814 1.6830782 0.49221885 0.1456074 0.39663985 -0.18574198 1.9550052 -4.5712132 -0.57896626 -1.3134193 -0.29145172 -2.5613787 4.995243 -2.63906 -3.5547643 2.1880255 -0.34677324 3.598704 7.133747 -3.8150911 -2.102346 1.33706 1.8127786 -5.009728 -0.80415946 -5.2382517 0.06516065 -0.57719487 -6.642554 1.5017227 -1.4013776 -1.2578919 -2.0370567 0.9363662 1.5187451 3.994505 3.1823947 -2.1600287 4.5271173 3.4555712 10.797975 -2.3828835 3.5014582 0.41830802 3.6165862 -0.63062537 -2.3736486 -8.197017 -6.79022 6.222568 4.768454 -0.9643408 5.5096807 -3.780255 2.447307 -1.4004536 2.0736187 1.9658284 4.9994063 -3.464568 5.1696897 -3.311049 -2.3029385 2.3296304 -1.3126215 3.9336061	Isoxathion is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group is replaced by a 5-phenyl-1,2-oxazol-3-yl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate and an organothiophosphate insecticide. It derives from a 5-phenylisoxazol-3-ol.
70679038	-4.956356 8.111125 5.0126762 -1.407585 0.6082785 -25.615894 3.3619866 -0.6553954 15.08327 6.551408 0.10824719 -6.486123 -11.610266 6.0927653 6.2101192 -3.7564156 6.811029 -12.336333 -29.572002 14.314035 -7.3989763 -20.366785 -15.047812 -6.9445653 -10.333954 2.3519666 4.6397567 8.083134 1.7963483 -8.537881 3.5201423 -3.1664486 4.0995336 11.654039 20.687265 1.2367091 -7.1271267 13.269583 4.091503 0.83428746 -13.337427 6.024906 -2.0362947 1.4981009 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.357178 9.783368 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.751749 13.490626 -4.5840907 -3.7552876 6.670477 -9.294312 2.6850898 6.658256 -8.997618 0.89066756 6.9024305 4.955562 -0.9974687 -9.1459675 1.5526876 6.1811037 -14.957155 4.747697 -0.79038644 -8.881933 -22.732826 13.487685 -0.31028906 2.82367 -13.293353 -9.887864 -8.037346 4.2487574 7.9410944 -3.8129115 11.709257 3.6441555 11.226466 -3.7008882 -1.9309232 0.49266806 -0.3122953 6.442786 -2.9663703 -5.6519456 11.8098545 3.638749 -0.53201485 -4.7816215 12.958442 -0.95787597 -18.37681 -1.1677315 11.124529 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.635489 -12.817228 -5.1573186 7.9028873 12.826273 11.207603 11.503091 4.4100194 -14.289059 -4.9064927 9.729334 -24.354027 21.824532 11.183571 -15.604641 11.257681 0.5457123 7.1940475 -17.730225 22.747013 26.900904 5.0258827 5.823395 -4.662908 22.806746 17.912113 -10.264705 -0.6671397 4.7250714 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686739 2.357654 10.4593525 5.33724 -13.343934 6.094295 1.1107395 6.1414013 24.185478 13.328827 26.62755 -5.800734 -24.88982 0.7342708 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.674989 -15.675987 0.27128237 10.221562 14.771436 11.504003 -2.3691034 -4.4036617 -0.15077205 18.951862 18.426796 -4.70821 -3.5937338 -13.192572 2.7359288 -12.779518 1.0429626 1.383408 -4.340349 3.0244102 -10.050365 5.0189414 -0.65269923 9.544186 6.772223 3.7284 8.288073 0.8703672 9.529584 3.0175486 1.7790236 3.1550965 3.2426012 0.3147775 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.606561 0.89843655 -0.24386126 10.032388 2.6191208 -3.2796803 -8.916223 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291826 6.8063073 -7.0902934 -2.480309 0.6269701 -2.4734063 13.039025 -5.89617 -11.714987 -12.208285 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40473992 -4.2765675 10.449599 2.8601084 2.405508 -8.785033 -4.2295365 -2.2563264 5.117707 4.6394486 -8.071118 7.3378763 7.558364 10.061699 0.7078283 -18.551647 -7.8686614 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004793 -5.0265994 9.004823 8.400123 14.218525 -3.7329235 1.51759 0.63512284 2.4410276 2.2608433 19.47732 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.83505774 -2.4357896 3.9907255 0.69037354 13.142958 -12.096896 -7.1040807 -4.105922 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556313 5.5166593	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc is a linear amino trisaccharide consisting of a chain of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
86289736	1.8297814 6.10904 -2.949343 -2.639609 -0.39262635 -7.283803 -5.7307177 1.7076168 -1.0236101 6.068427 0.22303587 -5.556734 -3.4729517 6.67616 2.5518377 -0.26212394 2.786357 -0.3518174 -9.963642 5.566481 -7.062294 -9.70194 -4.0587726 -4.493774 -3.8052652 3.5801558 1.5228864 8.777749 -1.0865554 -6.4525185 1.1938066 -3.0708406 -2.6557498 5.219951 7.5246234 1.8509591 -1.0852928 6.899732 -4.7419496 1.7006141 -4.1040893 1.954758 5.026313 -1.0508103 -4.004495 -3.579574 0.21555664 0.4209225 0.0118920095 8.27169 5.5294743 -0.066218436 6.102594 -0.3558473 3.7099388 0.91071486 1.0941674 2.8366098 -1.6277059 -1.5694158 4.7167854 -7.593017 2.0967896 7.3947654 -0.53493005 -1.6505554 2.4941924 3.473659 1.5575923 -2.6988704 -0.46982428 5.18082 -6.437829 1.1170027 0.099426225 -2.8582194 -3.2220566 6.2051373 3.4431376 5.662767 -5.124624 -1.3202913 2.571436 4.6627674 3.609773 -6.692585 4.86594 -1.1611753 9.742795 -3.2511451 -0.017450064 1.1742573 1.0988605 0.07283184 -0.9942361 3.562079 -2.6416576 0.5360094 -2.5531673 -1.7336011 2.5872684 -3.6858938 -7.314707 -3.2394278 4.7443156 1.0459267 -3.9752452 -1.6771418 -2.9054816 5.1086736 -4.5075674 -1.6331987 -3.6619062 -0.61496085 4.873871 -4.14199 1.5106766 3.8058965 4.0368757 4.33868 4.1563234 1.4602048 -4.559595 -1.1450108 4.632477 -8.691937 9.733058 6.5183525 -5.9237623 3.829001 8.016546 1.5021913 -7.8176036 4.104367 8.387958 -0.15780313 0.9819415 2.4572043 8.411014 3.8967633 -4.3008637 -1.861727 -2.118348 4.026616 6.556345 -6.448769 -2.1418638 4.521532 -6.123534 2.6555 1.4047296 -2.450312 -9.450316 3.1000645 -0.51896447 -0.53080606 7.841467 5.836257 7.242867 -3.3542278 -8.233657 1.4260709 -3.3154542 -4.172478 1.1656855 -2.3445919 9.133035 2.7736878 -5.6502576 1.0554068 0.22768864 6.7215166 2.6154482 1.0792658 -1.730916 -1.64164 4.660548 6.8741226 -3.6753817 -4.3463516 1.9736991 1.9975805 -6.878013 -1.2664244 4.79476 -1.424372 -5.848049 2.0553622 4.0915437 5.4821544 5.3855734 6.6088147 -0.44637722 -0.43770263 0.2999216 1.4637699 4.035243 2.5351589 2.6554236 2.8810978 -0.2303637 -3.5950503 2.2812297 5.377345 2.6398168 -0.027136177 1.0687294 -2.444226 2.5411303 3.4423745 2.1758037 1.7820514 0.67918026 -4.4593616 -0.48071355 1.3122096 -3.3165507 -2.833156 1.3661499 -6.3377275 0.94980496 -1.471109 -1.2655793 3.5582752 -8.110008 -3.446086 -4.9629297 2.6222105 -1.9586493 3.5106537 1.9779319 2.641605 2.3577847 -4.4681644 2.088663 -0.36475638 6.568966 0.38716048 -4.6910825 -5.534594 -2.7617965 -1.3585314 -1.7663155 -0.4031591 3.1941643 -0.9872774 -1.5662397 0.08691242 -4.3351016 -3.6459792 5.5172844 4.2099853 -2.4951496 5.3553433 0.7395572 0.7587066 7.9487977 -4.699306 -2.2800515 0.6690327 -2.6289902 -2.2854617 -3.081715 -2.7940378 -3.0337827 0.25384372 2.1211097 -4.5207176 4.3638844 -0.2747677 -0.8444958 -1.5243309 -3.0564363 0.72446716 6.0173345 0.19045769 -1.233206 -2.7039003 0.5487661 -2.7313032 -6.6254063 -1.0371499 1.8433897 2.9439871 4.926515 -4.598056 -4.395077 -0.11747696 5.85213 1.6118014 -0.1570358 -1.7899771 9.527828 -3.7020366 -2.3241823 -10.796161 3.0552075 -2.19402 0.47065908 7.014541	Monacolin L acid is a polyketide obtained by hydrolysis of the pyranone ring of monacolin L. It has a role as an Aspergillus metabolite. It is a dihydroxy monocarboxylic acid, a polyketide and a member of hexahydronaphthalenes. It derives from a monacolin L. It is a conjugate acid of a monacolin L carboxylate.
11968030	4.3900476 14.264727 -3.3995595 -0.39418626 -9.24171 -31.444613 -13.862104 -1.7769439 13.224113 22.520794 1.7996439 -5.3180723 -12.213208 25.762865 13.263698 6.0681205 19.185257 -8.579539 -39.04835 24.445524 -16.103613 -32.26301 -18.81342 -5.752125 -14.614695 7.330356 -1.8206875 19.975044 1.7793686 -15.698974 1.1916163 -5.493406 3.7298558 17.316639 29.790415 -0.28105 -6.5658307 20.986254 -6.5389695 1.6426963 -17.64514 12.790964 15.742726 -0.5216574 1.3503155 -10.97764 2.7010906 -2.1105118 -6.360272 27.24047 19.167797 -13.561849 22.600746 -6.1417317 19.98455 11.592689 -8.261912 12.54272 -8.734199 0.9871017 15.73127 -14.740431 -6.757994 23.440832 -12.35449 -7.465049 1.5650597 22.27437 -3.109729 -13.705297 -3.2277195 13.7257 -23.973835 4.8329697 5.5771484 -12.710343 -20.362822 22.257034 4.3326664 17.022638 -16.966553 -8.524571 3.9971035 13.145141 9.847664 -16.299253 13.451285 -9.711513 21.114815 -10.983209 0.27603072 1.1076839 -0.7771143 7.323247 -9.064817 1.6131284 0.79054105 1.7258385 -7.1639276 -12.33476 7.8732467 -12.642952 -22.576857 -2.2763665 29.338207 5.307231 -2.147098 -12.350201 -8.335046 9.727533 -13.129978 1.6020782 3.9685988 0.11312729 30.27968 -16.288757 3.287959 5.503577 20.577179 8.080872 12.926738 0.3210424 -19.14451 -6.918206 17.606848 -33.33467 28.90258 9.712232 -23.142199 16.268097 10.540829 12.015935 -28.015837 21.65178 38.82894 10.5157585 10.304158 0.9387735 14.974026 28.139444 -5.0556393 -0.95305115 -1.4803022 7.602411 25.98359 -6.6370206 -15.298438 21.843826 -19.061506 5.74853 14.886947 -1.5229845 -25.207523 8.430641 -4.998825 6.324207 28.552296 11.639799 20.088215 -15.200415 -26.259161 -0.16427402 -13.719287 -1.1087952 3.3199341 -7.3936057 39.8169 17.171026 -26.59798 -8.541787 7.059608 16.026833 11.009185 2.108589 1.851063 -2.8708448 11.352431 17.077995 -1.2323023 7.5459013 -7.217727 3.727107 -19.63779 -4.5306935 7.9030194 -12.714518 -14.83529 -4.665059 2.6546824 1.3014655 18.149664 7.3178315 3.712896 3.0329416 0.7506192 11.037065 13.323392 0.24765003 5.676997 9.602343 3.1123471 -11.571027 11.015104 23.454103 9.764984 3.9817488 3.6827767 -7.6115627 6.8330293 12.543375 7.1576824 3.5516658 -8.006055 -7.9338865 -3.5592217 13.163303 -1.8833761 0.18879557 -1.5030738 -17.79382 2.3617373 -14.5908165 -0.2675053 8.665347 -11.91454 -19.662424 -17.326462 3.0389442 5.256608 0.98467445 9.167417 7.8918986 11.76687 -1.8911896 -5.626305 3.3143075 16.95163 -0.45830733 -16.844883 -19.03413 -10.885079 -7.354058 -11.93477 3.26735 1.2831314 -5.148117 -0.41565144 -6.466999 -11.346672 -21.589363 11.414775 7.3412523 -6.9336157 13.504948 13.290616 16.060427 11.255557 -21.675976 -4.279969 6.312503 -22.881613 -0.7218865 -14.335151 -3.885365 -8.825059 -10.775937 11.318813 -4.1967797 9.992713 5.4348345 1.5674114 -0.5595796 -1.9473013 2.9750452 19.504623 4.0707726 2.5629537 -4.6577225 1.1518233 1.1789422 -10.615831 -10.645035 1.7312571 10.353777 8.398029 -22.566383 -14.739289 -5.376792 16.69417 8.49362 -3.0447547 -14.843928 34.175274 -3.2139277 -4.0517545 -29.526028 6.7938495 -9.224369 3.035701 15.722647	Amphotericin B methyl ester is the methyl ester of amphotericin B. It has a role as an antifungal agent, an antiinfective agent and a metabolite. It is a macrolide, a monosaccharide derivative and a methyl ester. It derives from an amphotericin B.
5310999	2.990151 11.570237 -2.785279 -5.207365 1.3642557 -8.279846 -12.880596 4.941044 -6.1412497 6.230965 7.1769648 -6.5697913 -1.6732695 11.228059 1.7317425 -2.1363711 8.13754 3.811293 -10.952352 7.7445464 -6.834585 -2.485108 -5.9607177 -11.327019 -3.195195 1.46612 -0.21587652 15.88829 -4.266968 -5.574745 -0.3002131 -2.7750878 2.6258469 6.359554 7.1866074 4.895564 2.731757 7.8365474 -3.7701268 -0.50777423 -5.386464 0.84740055 7.319504 -1.9329033 -6.8601146 -4.265079 7.987592 -5.0297804 -1.9849628 4.0564184 9.499567 -0.1780378 6.99539 2.6105862 -2.7304811 -1.199715 -2.9773345 -3.041701 -6.2242765 -2.0401368 2.7276378 -4.9274035 -3.218154 9.895803 0.5695467 1.2135161 -0.80307573 1.528086 2.9587064 -2.1588254 -0.36850646 3.3793786 -2.6857047 1.1339998 0.4838836 -1.573366 -5.0854397 15.53865 7.663252 7.17603 -2.9654393 -6.811551 3.8822849 4.5118256 0.508459 -5.597031 1.9360512 -2.9336119 15.95508 -9.915389 -1.406659 -5.6070886 2.282913 -1.206625 -4.3026185 1.4051749 -3.9301212 -1.7614691 -6.3582625 0.46425802 -0.6600746 -5.82155 -9.42629 -5.5142565 5.217009 5.2583814 -1.1578674 -6.741111 2.0976336 7.83085 -5.588352 -3.5864708 -7.0031667 -3.9640043 10.754568 -6.628269 -0.016845778 4.015204 5.543298 9.28496 5.066503 0.56690687 -6.013325 0.04340897 11.869093 -16.953657 10.685426 12.029993 -2.869442 5.8737087 8.209152 -0.6824283 -11.426758 6.0446444 12.215461 3.1259031 1.8217937 -1.8167607 6.5553284 7.764988 -1.2586889 0.7033051 1.9016705 7.642928 12.694343 -10.013306 -4.8586826 9.624927 -10.510311 2.4689813 9.358818 -5.8495755 -12.588351 1.0515016 -4.409523 2.2372653 5.771559 5.5873337 10.786934 -9.5086 -11.80065 -0.14632323 -8.100617 -5.8405704 4.940845 -4.9133005 15.988364 7.4390564 -5.8875566 -0.41066808 -0.18926293 1.1803405 7.6637154 -1.4776597 1.784937 -3.271585 7.6338043 3.603119 -9.237566 -0.62879235 7.8245087 1.4531136 -9.248387 -0.46845 8.376942 2.3855517 -5.4485893 1.1012167 0.3323862 4.056777 10.722626 1.8398372 1.7438076 -2.905684 -5.3794394 2.1992524 5.61663 2.9814415 2.4029665 2.575192 0.8095148 -7.609481 2.4282882 5.298762 5.1453557 2.363351 2.3462095 -3.7749202 5.0688915 4.8347325 -0.08119196 5.5342364 2.841732 -4.2990384 6.6941957 -0.36134243 -2.4569643 -5.3628244 -1.2195923 -5.4803605 4.328158 -6.650902 -9.03314 -1.6136417 -12.022334 -0.4221803 1.5742403 -2.210952 -1.9685977 -1.7794784 2.4103239 5.5856895 3.9707572 -3.0544333 -1.5768931 1.573288 2.9556892 0.8838489 -3.5917907 -4.0071764 -1.0007658 -9.124525 -7.426105 1.0218838 -1.1373374 -4.3929563 3.7168202 0.11643361 -8.120835 3.0832705 8.343333 6.330331 4.751153 -0.054344043 -2.0144377 0.49735436 11.330593 -9.22847 -4.6769676 -10.183728 -2.4654589 -5.885855 -8.722894 3.3812008 -7.5372367 -3.6790798 -2.1954613 -2.547511 4.1200805 4.2240314 -2.3089955 -0.28106597 1.3392407 7.352616 14.011828 0.12197882 0.3568453 0.9539801 -2.8845248 -3.3107185 -12.673763 -5.740995 -5.887139 7.297201 5.9822617 -4.5846643 1.7550279 -3.8295965 8.894374 2.0396488 2.7710958 -1.2535615 14.068569 -2.7624195 4.737016 -9.332456 3.1053948 -1.4340761 -0.03280919 8.793794	(1R,2R,5S)-AH23848 is a (4Z)-7-{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl}hept-4-enoic acid in which the stereocentres at positions 1, 2 and 5 have R-, R- and S-configuration respectively. It is a conjugate acid of a (1R,2R,5S)-AH23848(1-). It is an enantiomer of a (1S,2S,5R)-AH23848.
16155688	-6.2187986 11.35222 -10.8811 -5.7419815 -0.8410001 -23.908463 -14.70367 7.537829 -0.559012 7.632865 22.515799 -25.935015 2.7626321 37.353485 25.320969 -1.7704024 19.163107 2.108147 -38.900753 14.095562 -13.019715 -23.226225 0.73506176 -13.844922 5.607362 1.7708555 -2.1219134 28.10247 -4.7337008 -9.74502 -0.4312537 -6.124318 15.880018 15.883643 4.987641 8.926039 1.8669429 7.3243046 2.9221127 -12.56531 -6.58668 4.5468473 1.5120071 -26.268421 8.211777 -10.479962 26.400375 -14.219422 6.6218085 25.401596 21.281559 -2.188866 14.552174 13.892172 -3.7568283 9.966309 -25.68785 -12.8202305 -8.286006 -4.8675885 -5.0499353 -9.280844 -8.997236 4.7634163 -2.649711 -6.0697656 9.138943 12.351374 -4.844763 11.600785 11.0645895 -4.8626723 -1.5673895 1.4323444 -5.0377975 -18.453796 -21.96252 35.838207 27.81715 22.19619 5.83066 -14.616342 2.638907 -0.7255414 4.9063725 -6.8695517 -1.0056461 -11.802483 32.11233 -14.349423 -1.4449002 -18.106874 -3.0046492 -3.1505291 4.5381484 5.7178392 5.327008 3.4120305 -16.81547 -2.5935614 0.26874033 -27.782797 -25.565678 -4.4113436 22.063484 5.8306484 -1.6703395 -12.356456 7.7875633 -6.373267 -16.539549 -4.0764737 -5.2389555 -0.07797338 26.001768 -12.972465 2.855349 -9.569053 10.906436 23.066376 15.483856 0.85342884 -19.704615 -9.859264 26.99641 -25.44533 16.860914 17.31408 -17.587313 10.101071 8.322369 4.787731 -26.639502 -2.5092537 37.045853 22.418564 -3.7759452 -11.479795 9.90082 27.578596 -10.471452 -6.9289727 -3.306058 17.515871 32.39759 -18.753803 -6.450464 1.488178 -23.38426 -1.0607208 27.504532 -12.51782 -46.85505 10.522695 -14.117053 5.3333797 22.873116 3.1102638 -6.9076505 -24.986723 -7.3764753 2.9690313 -3.5938542 -11.570503 29.348293 -10.066194 37.877373 14.618046 -11.852213 -18.000704 -3.7711105 9.631903 22.992243 -7.3164363 5.3804145 -5.2152443 11.688963 1.2238524 -9.7323475 18.360826 11.136256 -4.667334 -32.83106 -15.349765 9.300216 -6.4674177 -19.522213 11.609631 1.8562167 5.171488 12.814554 -1.5877464 2.5977876 5.7123003 -22.678656 -2.8295352 17.179262 -7.4813867 -4.947352 -3.3605742 6.189951 -30.050907 5.8118806 12.541044 -3.068521 -1.7868714 -4.313794 -12.302868 14.6366205 4.8266745 -5.998922 23.478352 2.2590315 -7.709614 10.774974 2.8931408 -2.2071817 16.498323 -3.740078 -13.700482 10.168774 -31.207386 -16.215794 -4.7720084 -18.466648 -9.300426 20.132143 -11.298344 8.812181 -17.160736 20.993252 31.527582 16.023108 -6.595447 -14.348957 -2.912886 -6.8493185 4.934578 -0.9597997 -16.692738 0.43232024 -25.446114 -24.107338 2.1876202 5.363841 -7.051277 9.670346 -1.3463503 -10.511192 -0.28057855 8.991485 25.294537 10.104498 7.7199755 -9.458507 -0.039413128 11.441664 -20.53731 0.36871344 -19.898085 -0.8821138 -17.667896 -16.987503 13.59797 -27.890387 0.39464784 -0.16832076 0.20465922 3.717673 18.078981 11.692167 -11.180153 -2.8210423 31.946405 30.358515 -6.559355 17.177444 18.985426 9.484154 -3.365212 -33.746628 -20.839174 -14.346964 25.626398 22.564077 -19.062914 2.3227515 -0.14041695 26.7569 8.560289 -4.083549 1.1061206 24.312782 -3.896692 9.88927 -15.331671 15.88812 -12.024127 5.7464504 14.5796385	Phelligridimer A is a macrocycle isolated from the fungus Phellinus igniarius and has been shown to exhibit antioxidant activity. It has a role as an antioxidant and a fungal metabolite. It is a polyphenol, a furopyran, a delta-lactone and a macrocycle.
57397367	7.3665376 4.559489 1.1335489 -3.8612251 -7.4992747 -6.0977945 -4.3168573 -2.2640681 6.621065 10.917189 10.769351 -9.52521 -5.330726 14.986171 5.460504 2.1569467 18.880905 -4.4870586 -12.328718 7.412642 -4.284275 -19.193966 -12.009662 1.138387 -10.885044 4.8836555 -0.07447313 17.996532 -0.6290649 -10.410108 3.4137244 1.1786586 -2.7064767 8.323957 15.704514 0.080550276 -2.8538647 8.395007 -7.199951 0.6761757 -10.401088 6.4444222 21.198175 -4.390199 -3.1582272 -0.2803284 0.44268483 0.6288852 -4.567769 6.288572 8.552262 -9.623344 6.1000905 0.52310514 3.0830648 13.899711 -0.3518954 14.375586 -1.0760163 -1.1736519 11.86025 -11.001218 -4.1324015 19.88931 -7.1602087 -6.563294 3.2791228 4.725812 1.1733079 -5.959939 -7.702963 0.48036256 -12.179984 -2.4714248 7.29856 -5.6778173 -0.05198714 14.700107 4.707692 6.660064 -4.9158115 -3.594839 -1.722227 10.812759 4.491236 -6.568951 4.404888 -6.0106506 13.682496 -2.5722365 6.928595 -1.8627621 -5.661179 3.600824 -0.48330677 7.746024 0.83566356 5.3002524 -10.125207 -5.182403 3.0287504 -13.128005 -7.9534993 1.8114834 6.951087 8.764775 -9.715963 -11.464215 -3.933584 12.420587 -11.264357 8.505188 4.8824525 -2.1594965 12.292042 -7.8229575 -0.39114493 -2.0755565 8.480075 12.176042 4.8808584 6.373247 -6.3844514 -3.1744602 13.030556 -15.541079 10.861557 4.464299 -5.5840936 11.005031 -0.5515969 3.2098045 -15.363944 3.803275 14.901837 7.410805 4.7714047 2.7031162 16.942984 11.032934 -9.568286 1.082408 2.886963 5.6275682 4.5888014 -12.623323 -11.780946 7.453967 -5.156514 0.14394829 -7.049701 -1.950986 -9.790847 3.857074 8.240552 0.12496234 8.395575 8.074027 12.670086 -5.810076 -6.9360394 2.1174283 -8.0155525 -3.399143 -15.98251 1.2428665 15.781572 3.9312458 -10.174961 -4.9119015 5.4741883 9.525742 1.0957147 0.6039757 -4.1211386 -2.990597 1.3126872 10.586481 -3.6465611 2.7003767 -8.367503 4.6524887 -11.891151 0.13370404 7.991858 0.64582384 -8.462608 2.501422 2.5565066 0.75859463 12.166257 7.6125684 6.075361 -8.649417 6.790291 2.1713395 11.27626 -1.7669804 3.371733 3.6082325 3.365861 4.9013596 7.738926 13.317458 4.6851106 4.799749 9.70097 -1.595912 4.8299646 8.880395 2.266946 -1.0123687 -11.19937 -9.828213 4.8834414 1.7030183 -0.19501932 -3.394402 3.5496328 3.9059784 6.59038 -5.9632497 -7.730352 1.1229385 -0.96743435 -13.717198 -4.5328865 5.978371 3.6116555 9.567096 -0.7670853 2.1817517 4.4845066 -5.731499 2.322149 4.2650323 5.586277 -0.27839935 -6.173732 -15.88078 -6.4597964 1.7932427 -7.932435 3.7478065 -6.9171014 -3.7236779 -1.9989015 8.535348 -5.5862203 -7.9917517 2.2559383 2.1491647 -5.3815036 1.3926986 2.4943502 11.7620945 6.0285835 -6.617882 3.0698779 0.027107233 -12.918152 0.8958167 -6.8756394 0.34651896 -3.507403 -7.928551 6.0659204 -1.229631 7.5184937 -6.1962085 1.6701858 0.8364338 -4.99644 14.876497 9.659574 1.2300813 -4.2780333 2.6551223 -3.9340622 -6.586342 -13.1805315 -3.5133471 -0.33921054 -0.27964032 -0.1837419 -8.346997 -14.983411 0.52963656 13.134114 5.941482 9.450673 -4.4821067 19.987469 6.5841837 -7.309969 -19.372765 1.4390115 -5.360635 6.102411 9.51723	3beta,6beta,23-trihydroxyolean-12-en-28-oic acid is a pentacyclic triterpenoid that is oleanolic acid substituted by additional hydroxy groups at positions 6 and 23. It has been isolated from Kalopanax pictus. It has a role as a plant metabolite and an anti-inflammatory agent. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from an oleanolic acid.
71296203	7.121063 10.944138 4.9363112 -14.704491 4.2262344 -11.348375 -5.8884864 12.605006 -10.682378 7.2912335 13.923416 -15.177366 1.7870268 -5.5974464 -2.690287 -9.0593195 -3.32605 10.79931 -18.891205 -0.56040776 -13.090733 -9.024988 -1.7964306 -24.30426 -7.2691946 15.590351 1.8435605 15.2472 -12.140689 -10.852828 1.8640878 -9.978952 -1.945151 11.467293 14.642207 12.132311 -8.607785 26.246183 -5.4902077 13.330384 -5.6123843 -17.875315 -1.7736859 -4.7264104 -19.196703 1.0513921 -3.4492025 5.5000825 -2.8360846 10.614118 16.2393 7.023386 12.709456 10.985635 11.054164 -14.504467 3.2750611 -2.1995432 -0.6126031 -7.591571 -2.1264703 -21.060259 3.7076268 23.527102 12.653807 1.6258521 -0.18768623 -3.238565 6.827702 -5.28257 -0.4623655 -2.9654214 -10.255843 10.632527 -4.6136956 1.9984164 -4.351573 10.251663 2.589394 2.9577827 -13.364979 -4.829851 1.0268575 12.703918 3.223308 -1.3299328 8.248734 6.620099 23.470797 -10.543939 4.6864905 12.010372 10.881989 -3.7667546 -0.04193808 -0.25695136 4.999755 -0.23532313 10.555164 15.110543 12.049611 10.310372 -9.982176 -1.7656305 -16.913784 8.047312 2.7085707 3.0441952 8.5863 18.111338 -11.619152 8.765391 -15.466039 -3.0304284 5.1422963 -0.97482955 -5.107786 6.29026 12.818113 18.141428 24.463804 6.9234543 -16.233305 0.082755074 9.6100855 -28.978815 15.30139 22.33051 2.5170078 13.106837 22.082726 -12.281932 -8.233511 8.815289 14.146743 -6.000187 10.956118 3.9453247 25.982391 -1.4118392 -10.793664 1.9452819 1.704517 10.843279 22.055649 -29.40991 -8.577835 22.87212 -16.393488 2.1057527 7.2426715 -0.021566436 -14.157733 4.466037 -10.026901 7.12157 10.9252825 21.295918 28.027689 -1.6331935 -18.558731 5.8734217 -12.27211 -14.764527 15.753583 1.4153019 11.63938 16.768219 -10.940349 13.478384 8.0944 19.223196 -2.3921554 -0.08354016 -5.841092 -2.341084 27.934721 10.91359 -20.53504 -25.983747 1.3508922 4.165126 -9.987664 2.3602562 13.46304 8.786422 -2.8683007 -0.08867427 11.288766 17.61853 4.800365 25.605791 -5.45974 -2.0153434 -2.314827 2.8575826 2.6295311 12.291927 8.231864 2.125037 -14.07866 -2.8888638 7.8790293 7.8157353 4.632565 -13.352623 1.4314928 0.91493374 2.8158183 2.1843266 -7.786627 -2.4325154 9.8854 -17.060865 -0.74528354 -1.3844867 -12.245424 -2.6031857 18.096413 -6.357073 -7.5072994 10.435379 -9.711675 8.974584 -33.632816 2.6357474 -9.877788 -0.43651384 -13.283202 14.743605 -1.2969787 4.6816216 -10.59111 -8.183846 2.4310114 -1.0915612 21.682745 -0.59868246 -8.311749 1.3536029 -0.54567754 -6.496702 7.025096 -7.0609937 9.585935 7.9125686 3.593165 -4.9777126 -6.621655 15.385638 11.679969 -1.7601371 -0.93004483 4.5611234 2.9307382 -6.3638864 11.690003 -14.396472 -13.386933 -8.546896 4.7190576 -10.120017 -1.2447326 -8.920881 11.982402 -1.0749627 1.962441 -11.948164 15.621834 -7.3131804 -9.628219 -6.3565354 3.581489 2.3399498 3.2377017 22.316233 -6.884703 -9.692335 14.257115 -6.706146 -7.7192607 -2.6923575 -7.438181 -3.183385 18.23605 7.1233263 2.9782844 -1.9183558 12.304075 10.897789 17.460808 5.242455 11.487341 -2.0501175 7.1335144 -12.586986 7.9364376 1.3480484 8.878614 9.944871	N-docosanoylsphingosine-1-phosphate(2-) is a ceramide 1-phosphate(2-) in which the ceramide N-acyl group is specified as docosanoyl. It is a conjugate base of a N-docosanoylsphingosine-1-phosphate.
6441886	8.414913 16.500618 4.8919134 -12.487006 3.2247698 -12.872011 -10.572008 6.131481 -16.545189 12.767667 25.844105 -14.542892 7.883743 3.4162745 1.977078 -9.3638115 4.5917296 13.321753 -26.883156 3.9864683 -5.673495 -6.447266 0.79595053 -19.614977 -12.8032055 13.38415 0.7915606 24.22261 -11.917902 -15.022561 0.34219965 -12.9879875 -8.345492 9.518187 25.483532 15.408285 -3.9523065 27.352158 -1.0443437 12.48627 -1.4417347 -18.466915 -6.2200365 -7.3088355 -21.965206 4.566061 1.382667 3.6200476 -4.408718 8.356094 21.100296 8.531692 16.601133 9.883785 11.667088 -15.321114 -1.0432678 -0.635449 -2.8461025 -10.187674 -0.30248535 -22.36251 1.6825484 26.672573 8.083719 3.9726896 3.9228497 -3.0803795 12.668292 -15.8949995 4.428134 -1.9985365 -11.333727 8.892494 -2.0239651 7.196518 -10.510198 16.73745 7.4881663 7.878021 -10.125596 0.2181207 2.6449237 18.954725 4.1247883 -0.7956952 4.6651044 4.613205 26.351572 -16.148901 2.7743576 8.827086 17.70036 -6.0029283 -6.106451 -0.29115668 5.906143 0.38905725 9.656375 12.216198 11.978299 6.4570007 -9.917598 -1.5868967 -22.604588 10.109099 1.673645 -3.0057712 10.652399 21.738474 -12.698648 3.6801322 -24.449318 -7.6419463 3.9947507 9.35577 -13.134928 12.687221 14.170374 17.73006 30.851006 1.4960141 -4.0375195 1.2736613 17.197338 -44.792175 24.067602 31.315142 -3.948979 23.930475 22.914698 -17.06303 -11.2612505 8.919845 18.72777 -4.539542 10.581888 3.104527 28.460949 7.724275 -9.984248 1.3685045 3.6396787 9.223972 24.828018 -33.429848 -6.0670037 26.253738 -19.096497 -0.3126668 4.367239 -1.3559407 -23.363838 3.9856193 -9.071526 8.074566 4.9118114 23.326416 34.640743 -6.308833 -22.659317 12.314356 -9.893503 -13.87904 21.76758 0.4897362 8.928501 23.794159 -10.582869 15.380503 9.174611 20.797672 -1.0957814 7.0661697 -2.1610005 1.6360438 32.909046 8.29771 -17.998114 -18.150984 1.6824864 6.6471786 -11.009617 -3.8400872 16.315916 6.527666 -9.059908 0.76171607 9.087747 15.645505 7.5048194 28.605818 0.31881818 -3.8704848 3.1642845 6.601015 9.49329 12.146314 10.025834 5.9851995 -9.0992775 0.27351183 6.358461 3.107849 10.124624 -9.890991 1.9415002 -6.7544856 5.4999905 0.31606704 -10.865046 1.0799332 12.654644 -19.314241 1.6245947 -2.7504325 -2.4319155 -7.7103586 19.798923 -7.7065864 -8.732957 18.28168 -14.139526 7.5372686 -37.07814 5.7362523 -16.653324 -2.8932688 -9.699435 11.938059 11.200199 7.4431324 -6.4753156 -14.817198 7.411138 2.0865393 26.239761 -4.8427763 -17.035477 -7.6770773 -3.3489544 -2.322294 6.7976413 -7.9306235 4.0575004 8.337448 -1.4473121 -0.1355025 -6.5132637 22.832483 14.739486 4.7747474 -0.54130745 1.6804281 7.6245766 -8.308268 16.84512 -10.964113 -17.415268 -12.178208 10.50375 -11.330283 -5.1037765 -12.1267 13.857145 1.3881574 8.79554 -11.023619 17.918617 -7.0577984 -12.337141 -4.1828384 4.834561 4.3018203 2.236531 28.963837 -4.242505 -5.2874193 17.371168 -9.828079 -9.891481 4.9377193 -10.537718 2.1158829 17.480825 14.174573 6.462691 -10.648868 12.940748 12.102487 15.491514 6.316409 13.325637 -4.454302 13.190379 -9.35903 2.7227683 4.9032683 5.0708466 8.548039	1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:6 in which the acyl groups at C-1 and C-2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
40468194	5.176698 9.612831 -1.6407732 -1.471885 -4.5757523 -10.555376 -5.3652487 0.71096134 4.8250556 11.68751 11.119345 -7.121174 -4.056453 11.814374 4.0086794 -0.8407833 13.115436 -2.824675 -15.562716 7.6208234 -9.17582 -16.557995 -9.752487 2.1145413 -9.5085945 2.3337758 -0.9392414 12.572851 -0.588248 -9.525144 -2.8694668 -0.42523432 -0.252279 8.066132 9.861705 2.6555262 -0.2720437 9.113976 -6.576341 -0.38874596 -7.712141 4.9898205 10.4981165 -8.174045 -2.9083533 -1.0882881 3.6832004 -3.9242349 -4.729942 2.6466675 10.818206 -5.558432 8.838399 0.24878952 5.493737 8.365374 -1.858198 3.371444 -5.5697217 -2.5763621 11.448801 -5.9598174 -3.32278 9.885542 -3.4106522 -2.7111878 5.403157 6.654126 2.0945778 -2.5328028 -5.5781155 3.5707836 -10.811029 1.7646697 4.686691 -5.3580256 -3.061387 7.448107 5.491783 5.416476 -1.1454567 -5.086815 -2.739508 6.365033 1.4507719 -8.403264 8.681888 -0.44652805 13.316175 -3.2267017 2.6391985 -1.846483 -1.4894742 0.18563163 -5.2947154 8.750328 5.4988894 0.83377266 -4.3792496 -2.64611 3.3584633 -7.7624187 -9.347416 -1.7956098 4.9838567 2.787456 -4.9758687 -9.144161 -3.6783752 11.841596 -13.413061 1.2368422 4.8252873 -0.37226665 11.078707 -2.7158513 -1.430564 -3.8562005 5.158948 5.70813 6.517258 0.5707172 -11.012784 -1.7516254 9.4572735 -12.7010565 11.544563 8.222842 -3.751967 12.313365 5.059818 3.1222925 -11.946 4.213597 13.507083 5.6961336 8.234846 2.2031116 10.394231 8.212523 -4.3461003 0.5869909 -1.1156076 5.1590295 5.4856553 -8.934321 -7.3373423 6.5573745 -4.854406 -0.39838344 0.12560365 -3.4582736 -9.724858 -0.062323038 2.204283 0.44710523 9.611734 7.0484743 5.903243 -3.2348104 -4.568913 2.6887782 -8.88267 -3.4072468 -7.907643 -4.337735 13.610614 1.485395 -14.366172 -3.2913902 3.034016 7.4519186 4.7423186 -0.06811432 -0.30320832 -6.767952 6.1648483 8.16546 0.63506734 3.1357014 -2.7728236 6.7025156 -10.873771 -2.9274998 5.1565742 0.19646141 -8.564179 5.3945713 3.6248863 2.7050445 9.86032 8.117115 4.9000454 -6.4248276 2.256799 0.10549247 11.768113 0.15120971 -2.5305374 2.897238 -1.4415306 -2.5009308 5.4748445 8.76185 5.9639273 6.6008234 4.000883 -0.24842405 6.280937 9.20586 -1.2736329 2.432964 -4.3636847 -6.457837 4.2676373 0.6704826 -2.479572 1.4988749 1.3399303 1.6911355 2.692639 -8.713926 -3.9957635 -0.014132783 -2.4081998 -9.371634 -0.16802222 1.2708645 2.402361 2.536696 2.4479008 7.0128565 3.4853075 -4.2894244 0.087461546 3.4729373 4.343462 -2.0472932 -2.627469 -11.345856 -2.8694415 1.2104872 -6.2690268 3.7107942 -3.6640208 -5.489745 0.6047503 5.8307037 -2.1846857 -7.234954 3.3543785 1.6529016 -2.6390417 2.396282 -0.93482035 6.782123 4.089309 -2.6320784 3.3265352 1.1947732 -6.2531505 0.2605921 -3.682506 1.815055 -2.9505253 -7.1136847 1.2549721 -3.8901608 2.639392 -5.853961 1.7959278 1.9899983 -2.1497989 5.2284865 13.138176 0.26773664 -1.371991 -2.2901123 -1.6770451 -4.388526 -7.4714527 -5.676909 -3.3078566 3.931845 2.582112 -7.615745 -9.698897 -0.041040555 7.690187 4.132799 4.361396 -2.445548 14.515151 0.6634691 -2.8439496 -10.213576 3.0113373 1.0886079 4.3327794 8.003885	Dexamethasone phosphate(2-) is a steroid phosphate oxoanion obtained by deprotonation of the phosphate OH groups of dexamethasone phosphate. It is a conjugate base of a dexamethasone phosphate.
165224	0.7323856 1.5536236 -0.46943536 -0.68329805 2.6353889 -1.3616908 -3.343329 0.9104655 -3.722516 4.4926667 3.3281093 -4.9036527 2.2286 -0.064988926 0.46281925 -1.1832695 1.2917509 0.47949725 -6.178656 1.7707812 -1.8212786 0.7359105 -2.5121672 -6.191162 -1.2380791 3.6158469 -0.32948643 4.4222937 -4.1066704 -4.3423796 -1.1710349 -0.3132064 -1.1861016 4.426977 2.8168042 0.3221195 -4.3831606 6.1786375 0.6711148 2.053787 -0.61476135 -3.207906 -0.79060286 2.4724736 -4.64865 -1.7298551 0.6844715 -0.8244783 -2.273519 1.2692752 3.3000915 0.024419948 2.2193437 2.8694515 2.6174226 -3.07045 -0.22710091 -0.007559113 -0.5179913 -1.5862856 -0.8576183 -4.486101 1.0648619 6.646899 1.3368384 -0.037944607 -1.4859152 -0.093154475 -0.8328346 0.28827468 0.44108868 -0.3517157 -3.4452424 2.321563 -1.2326614 -0.33430636 -1.6758524 -0.85987663 1.104796 1.5624852 -2.2284393 -0.11141568 -1.6327367 5.8677487 -1.2134356 -1.0001765 0.93011403 1.3323953 3.9074702 -1.625911 0.33380625 3.442462 0.57185125 0.7954626 -0.6122192 -1.6404275 0.29267916 -2.636871 2.8127916 3.8320172 0.8088122 4.078445 -0.7083739 1.5122144 -2.1374483 1.850399 2.8350139 -0.030477524 0.16763209 6.083806 -3.2643788 2.4780989 -4.078032 -1.0128635 -1.1157886 -1.0706937 -0.32304046 0.6070246 1.5595018 3.5814524 3.2283354 0.9154816 -1.7272189 -1.1055048 2.6804953 -4.4442477 4.6794543 3.0613837 1.5664117 4.058524 4.716208 -3.7151856 -0.50919646 3.273744 0.12211543 -3.2601888 1.0052052 0.5765075 3.9623334 0.89929116 -2.7971783 0.6271432 3.0750422 2.3747022 5.2759557 -2.5197165 -2.84849 4.9554043 -4.8733325 0.7389832 0.68885607 -0.18734862 -0.7121789 0.657872 -1.5204389 0.10442698 -0.6996719 4.3973866 5.731474 -0.32645023 -4.416223 0.51810336 -2.9949074 -1.6212605 3.7428515 -0.029797278 2.4923677 4.506709 -1.6107826 1.4053202 0.14381087 1.9899185 -0.60070974 -0.016199917 0.46191493 -1.1458514 6.6416035 1.3890378 -5.6976867 -5.340779 1.6514032 0.9807519 0.17023069 -0.6883501 3.7747219 2.8155994 -2.4890525 -1.7835245 2.5635579 3.0653641 4.5380716 3.702979 -1.4716226 -1.3459812 -2.3420498 1.4353199 -0.7026828 2.0478647 4.1909537 -0.9687994 -2.2336314 -2.9100084 1.6674466 1.5807984 0.29435408 -2.850876 0.16654436 -0.25230366 1.6841998 -0.22947806 -3.7279227 2.164922 3.5885596 -2.3814094 2.4000692 1.96324 -3.4122605 1.3691251 2.720749 -1.3480432 -1.2341533 0.32612696 -0.95727926 0.9602213 -8.21553 1.7467324 -0.35367602 -2.1119962 -2.0719795 2.422723 0.1404758 1.8478509 -3.1972442 -1.6263725 -0.70479286 2.163243 2.46273 -0.11436465 -0.16428205 0.38643497 2.303302 -2.449267 2.8995202 -1.92911 -0.69975495 0.19969276 4.2874584 -2.695266 -1.3371558 4.2832994 1.7357885 -0.43938792 1.0943186 1.3377025 0.18439564 0.061120674 3.0048003 -5.66343 -2.7547524 -1.6400828 2.2108836 -2.3016639 -3.5579252 -3.7557056 1.5645199 -0.16610372 2.0333407 -0.4342574 4.3621206 -0.50498474 -2.3321626 -1.9983852 2.8491855 4.0747466 1.9548175 1.1276381 -0.15864263 0.16168013 2.697861 -2.9812603 -1.9434252 -4.2263684 -3.8207128 -0.88282996 4.5019193 1.8698618 1.841521 -0.044194195 1.7924079 2.3179605 3.939571 1.1718442 2.622237 -0.31182587 2.23186 -2.248847 1.3148112 1.8774425 2.9585552 0.52669525	1-isothiocyanato-6-(methylsulfanyl)hexane is a isothiocyanate that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by isothiocyanato and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite, an antineoplastic agent, an EC 4.1.1.17 (ornithine decarboxylase) inhibitor and a neuroprotective agent. It is an isothiocyanate and a methyl sulfide. It derives from a hydride of a hexane.
12854713	0.15630247 10.29905 -4.8232813 -6.650792 2.8935506 -9.223873 -18.253792 5.8172784 -3.4749258 1.965291 10.1828785 -10.0717325 -2.1543057 10.432351 1.4528998 -0.8091591 5.9181404 3.7526965 -15.714027 7.0749006 -8.493515 -0.79098463 -10.035253 -10.810048 -2.1667452 -0.09691854 -3.185339 15.116116 -4.4188447 -7.8697352 2.070135 -3.3599179 6.029568 7.205605 1.9055126 3.5742364 6.381379 4.264909 -0.14835511 -5.3100734 -8.402647 2.1430826 7.099129 -4.1954384 -4.57622 -5.2538934 9.704042 -8.9012985 -1.8758749 2.5326903 9.001632 -0.9238189 8.675744 2.1676736 -2.2313204 3.030134 -7.0401473 -3.3488178 -8.4727545 -1.659464 3.9294114 -3.0491698 -1.2016675 10.047121 -3.0793753 1.241142 0.7368711 -0.6528964 1.3285539 4.351279 -0.56972516 2.8002033 -1.6473327 1.1046804 -1.552194 0.4234459 -2.6593533 12.111238 11.177013 11.098262 -0.14632112 -5.810603 3.2900002 3.1430528 -0.73446167 -6.532059 4.8562694 0.78123724 16.743816 -6.8008013 -3.461564 -9.366186 -0.8728123 1.125245 -3.8592434 5.7552032 -5.2501287 -0.015403412 -9.203916 1.0796542 -1.3173172 -5.5141487 -10.978314 -3.746444 5.2171326 4.55493 0.92674625 -6.585816 -1.7518724 9.93484 -1.6761687 -6.9678726 -3.8232348 -3.8101485 15.204862 -6.824358 1.5932649 4.397447 5.4827843 8.022723 2.0928073 -4.763863 -9.11793 1.5257306 10.308807 -11.948224 12.956026 11.279652 3.066335 5.570635 3.722306 0.036055475 -16.64998 11.160214 15.513938 6.11154 0.73958594 -1.3769851 6.60999 7.296638 1.3111798 -0.29916137 5.005494 3.7626643 10.879381 -12.590532 -6.8297315 11.367165 -10.883187 1.494528 10.359049 -3.386364 -10.546584 0.29429704 -0.16681907 0.6729813 8.03529 3.2693777 5.544036 -7.7596407 -4.366181 -4.6605115 -14.226027 -6.664435 2.123582 -10.293397 24.061708 7.7246985 -7.903327 -4.109048 -1.7496407 -3.5895672 12.098375 -5.5315337 3.959487 -5.617941 3.1297767 -1.3948331 -8.504719 2.4520748 6.349214 1.2926109 -8.923792 -1.7002485 10.17163 1.7273535 -6.5166583 4.1949534 -4.081399 0.26900607 17.431591 -4.141047 1.0540197 -1.963334 -5.419491 -2.3944771 1.9386886 -4.855784 0.61342955 -0.59728307 6.5681157 -9.663085 1.608284 4.8923717 3.111852 5.402249 3.0240452 -4.923303 6.8151307 5.5791135 -0.58500993 5.40261 4.00531 2.50836 7.4833426 2.7572262 -0.43832502 -1.1451129 -5.000945 -0.32078487 10.966916 -18.023651 -12.243425 -7.0448017 -9.346793 -0.9539369 3.2993405 -8.087066 3.0021644 -2.4931521 0.63005704 8.475325 5.2542973 -0.7507262 -1.4314814 2.6462162 0.6118107 4.279386 -3.5234382 -1.0246431 1.5727893 -10.75079 -10.102008 2.128316 -3.8230298 -4.317313 7.728811 1.8540236 -10.817936 0.14910091 9.795982 8.770882 10.4804125 -2.1655073 -8.679513 2.3684027 4.8670154 -7.809699 -2.7014241 -10.200303 -4.0196557 -0.97442263 -6.1747494 7.372008 -8.866744 -4.8006988 -5.907799 -0.12750596 3.2096415 6.393763 2.2552178 -4.0579176 1.07265 9.264673 21.41776 -7.70749 0.61210734 4.133241 -8.917367 1.5657043 -12.272257 -10.185296 -7.5857 8.814667 3.791049 -4.326322 0.7046169 -5.523127 5.0084662 -2.252255 4.2315454 0.8458966 14.465853 -7.738897 5.294111 -9.097585 1.7272048 0.83491325 0.2943826 5.5969725	(2R,4R)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine is a 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has R configuration at positions 2 and 4. It is an enantiomer of a (2S,4S)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine.
126843508	1.6357843 3.4601002 -0.86505663 -2.264273 -1.518561 -5.7319765 -3.8828533 1.6446192 -2.0892906 4.9666395 6.542749 -4.8404274 -1.1181794 3.9369087 0.9224396 -3.4138386 2.4950838 1.2847981 -8.057724 3.91647 -5.7198086 -4.625931 -3.6987083 -5.446583 -3.0840816 2.8651903 0.9346514 9.629847 -2.8779328 -3.2625818 -2.1730533 -4.5119734 -1.3459687 5.066523 7.086589 2.8511493 -2.0689266 6.66737 -2.6644804 1.7587425 -2.4523246 -3.3293996 2.6434321 0.8841658 -4.6261015 0.05893726 2.9228017 -2.0201745 -3.1307707 4.710871 5.425562 0.73888624 5.8686943 3.8070073 1.2662011 1.0526063 -1.7424107 0.22503476 -2.374413 -2.2384455 1.2748151 -3.4936812 -2.643297 4.159255 -1.245108 -0.4292892 3.3533876 1.6329056 3.8580573 -4.4243393 1.8465562 -0.23863548 -1.8379667 -1.4948505 -0.5078805 -2.57325 -5.365635 7.6283507 3.7173638 4.1036396 -1.6686985 -4.5534234 -0.44342473 3.7798269 1.1736494 -1.7543665 -2.17497 1.7153158 6.9332504 -4.8333564 0.9701398 2.195132 0.21473786 -0.21664256 -4.14423 1.495 1.9859791 -1.5338898 -0.5353469 0.062564194 -0.28369427 -1.4088054 -6.5225525 -0.7456033 0.119221926 1.6452705 -2.127109 -4.873995 0.85062665 5.551873 -7.650887 -0.94042975 -3.4903831 -1.4172072 3.8458266 0.78290474 -0.37498903 1.2843058 2.8846376 7.1008434 8.064304 -0.05695678 -3.7266247 -3.9637015 5.2882166 -10.301761 8.557889 4.878698 -2.3964057 5.8663225 5.9770017 -3.8671522 -3.681355 3.2849333 5.300385 1.19572 7.3995004 0.20219341 7.492917 4.916263 -2.7899418 -0.82812816 -0.19757916 3.7400784 6.878131 -3.934347 -2.183721 7.376828 -2.7822838 -1.0726477 1.6754416 -1.0349642 -4.562648 -3.4137948 -0.48198834 0.91149414 4.6557093 1.7995944 7.078548 -2.3077614 -8.32651 3.0541992 -4.6963053 -2.275869 2.157279 -4.6129503 4.67674 3.8935287 -5.602866 1.4824691 2.0017846 4.2484107 2.4353054 0.13205498 -0.76967 -0.48141387 5.3790865 5.8147235 -1.2759364 -1.4708431 0.908509 4.9841046 -5.093579 0.32516533 3.9305398 0.45283228 -0.9293325 1.3206828 2.7931514 3.714427 4.2212696 7.3382025 3.2886941 0.96381104 -2.8746226 1.4547541 5.257451 2.7356403 0.8628881 0.17001872 -3.5786047 -3.7245152 5.118495 5.895682 3.479679 0.6682167 0.70999074 -0.63047314 0.35357624 3.2371473 -2.206392 -0.7966535 0.61114705 -4.486248 3.1985497 -1.1890088 -0.59834385 -5.6424694 -1.0316684 -1.0284389 -0.3709193 1.1081088 -5.529038 3.5113153 -5.6077576 -2.7717702 -1.7410493 0.26279563 -2.9239106 0.17150985 1.6685809 1.6630992 -0.22788993 -0.6972619 0.9512937 0.25996214 7.1157026 -1.6682857 -4.5669417 -3.1167035 -0.16357827 -2.9763422 -2.523997 -1.0004033 0.3355909 0.14661914 2.3290305 0.73157173 -2.2806022 1.3802725 5.7428713 2.5304158 -0.6437082 1.9866083 -0.8820146 -0.15115719 6.0080795 -4.694944 -2.3489974 -2.9792058 1.3934022 -4.3857303 -0.3750502 -0.39878964 -0.9014256 -1.5625746 1.1543994 -0.24155104 4.062222 0.04269612 -2.8128097 -1.1588261 1.6578467 5.1575103 5.4224677 3.4951615 1.0530211 -3.0557046 1.3982816 -4.6581526 -6.691434 -0.9241134 -3.183585 1.1551421 6.8205824 -3.1171172 0.61208075 -2.663011 7.2178483 2.8759859 5.051685 -2.2921119 7.2945433 -1.6385648 1.4230634 -4.536287 1.2202209 -0.90275156 3.69849 4.125999	12-sulfojasmonate is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfate groups of 12-sulfojasmonic acid. Major species at pH 7.3 It is a 5-oxo monocarboxylic acid anion and an organosulfate oxoanion.
122391284	6.7107797 8.10963 2.1333017 -7.481309 -2.7049043 -7.158624 -6.0320663 4.530096 -9.025884 7.058377 11.2503395 -6.9354267 5.659414 1.139114 0.9850029 -6.534226 4.9459314 4.128831 -12.265696 3.8359168 -4.071096 -6.2865767 -2.0562274 -10.495985 -6.0863657 4.8571777 6.843045 11.955908 -5.972519 -7.8692307 -2.1817842 -5.0303297 -3.0955749 5.7502384 12.541466 7.2099056 0.3490065 6.894349 0.28400928 6.568217 0.7099134 -5.915821 0.30816713 -0.35403717 -7.2748003 4.706979 -1.1899999 0.51807886 -3.514294 1.0253491 7.9992023 5.000475 4.35101 5.8803954 1.0961167 -3.8469996 -1.5382432 0.13564253 1.8657422 -4.053488 0.86577123 -6.854763 -0.9572619 8.798681 2.2485716 1.6258285 2.8950715 -0.25297737 5.376861 -7.7691183 6.280272 0.09703025 -7.0685334 0.57401097 -3.5482605 1.2417446 -6.10821 6.188876 2.8744535 4.6761894 -5.037441 -0.98833764 1.05429 9.077526 1.9093916 -2.2961187 -3.9102793 0.087495714 8.815882 -4.311087 2.83961 4.0650163 5.9893413 -0.3458192 -2.134253 1.3954799 -0.7125644 -0.791785 -1.2608835 2.8681421 4.900535 0.30449253 -5.7890067 -3.1379094 -5.9002852 5.380563 -2.2742383 0.37607795 3.6550877 5.6961083 -4.731803 -0.06599049 -11.116491 -4.542821 -0.29219657 -0.010440463 -5.459698 6.7581687 5.48206 9.565835 11.938775 -1.122751 2.6788547 0.51510537 6.207856 -14.878541 8.574321 10.590673 -3.3771734 6.32859 9.311323 -5.2227063 -5.2461023 3.2442324 6.791987 -4.9421782 2.1489134 -0.32910794 13.005567 3.0769768 -1.5985742 1.1254891 2.4549818 6.129737 8.237688 -14.7364235 -3.957372 7.325982 -4.746957 -1.4902865 -2.0919363 -1.4795878 -8.731079 2.4249353 0.71725154 -1.6373962 0.29147476 7.9312577 12.296944 -1.7984521 -11.318051 7.3731327 0.5475399 -5.7567625 8.045405 -1.1762956 3.621984 9.977484 -4.0608606 4.549793 -1.1347096 10.29353 -1.2591795 3.490161 -2.861096 2.4328825 11.493458 4.212716 -5.354723 -7.1196237 4.527969 0.8964509 -8.347509 -0.2639445 5.2652545 2.9765637 -6.188699 -0.6108999 2.0214725 6.6208262 4.088948 11.716474 1.3637332 -3.0728836 2.6077867 5.7598543 7.435869 2.7334893 5.5299416 1.4906348 -0.54067326 1.3823185 1.7381881 0.8341608 1.3146234 -4.987337 2.1616747 -4.232026 4.9594684 -1.4699785 -1.8157078 2.4690528 6.821374 -7.153254 4.9547668 -4.1148977 -1.5409297 -6.919734 5.663862 -2.4798532 -1.8400227 8.90923 -5.7530494 4.101333 -13.642926 4.2676067 -5.706504 0.54113626 -4.109806 5.29869 2.9636536 2.725858 -0.62913644 -4.4188156 3.1615794 -2.9326675 5.764424 -5.1456685 -5.488787 -7.053337 -2.9739885 -1.6739876 1.1965041 -4.6999016 1.5303952 4.820835 -2.9086757 0.7018767 -4.5874124 7.627788 7.6032677 2.200274 -0.3035881 2.2456098 1.3159319 -5.1831136 9.575006 -1.838765 -6.963011 -5.8625264 4.894319 -6.676422 -3.143568 -4.0199523 1.5490013 4.5285583 7.995239 -2.4330215 7.6040616 -2.8604662 -4.054195 -2.3557768 2.496205 3.3918357 -0.36257046 9.3104925 0.061702985 2.3788295 4.516929 -4.17244 -8.47725 6.202072 -4.1720066 1.3303313 6.668254 5.2378235 1.4386156 -1.6788212 6.676233 6.256618 7.403404 3.2454646 3.107032 -1.1405079 0.920133 -2.5425942 1.3153379 2.4212818 4.257425 3.2760873	12-oxo-6-trans-leukotriene B4(1-) is a leukotriene anion that is the conjugate base of 12-oxo-6-trans-leukotriene B4, obtained by deprotonation of the carboxylic acid function; major species at pH 7.3. It is a leukotriene anion, a hydroxy polyunsaturated fatty acid anion, a long-chain fatty acid anion and an oxo fatty acid anion. It derives from a 6-trans-leukotriene B4(1-). It is a conjugate base of a 12-oxo-6-trans-leukotriene B4.
25244769	0.18758895 1.4366097 1.2853954 -2.609813 -1.39662 -4.054285 -0.3949689 2.5339751 -2.189063 2.7154727 3.8288388 -3.3679938 0.3505193 -0.9151292 -1.4463191 -2.2122352 -1.4980779 1.4542146 -2.834578 0.18192734 -3.9991686 -2.9695373 -2.9507167 -3.8001413 -1.1713929 2.5367572 1.5458122 2.719428 -0.9195925 -2.8552792 -0.93331873 -3.7550032 -0.31472823 2.4653986 3.8054578 2.528193 -0.30149874 2.7288632 0.2657429 3.933414 -1.086644 -4.513639 -0.25473705 -0.13489883 -3.0077438 2.4720635 0.66401005 0.6447699 -2.238419 2.174453 4.318233 0.17807662 2.6701996 1.5212325 1.7729836 -1.1807837 0.5078173 -1.0253915 -1.1135703 0.08796766 0.015089311 -1.6387959 0.7034228 2.554124 -1.1472616 2.0297666 1.1623812 -0.29994577 2.1772277 -1.8345072 1.1148422 1.5746951 -2.019494 0.15928045 -2.3532574 0.33170786 -1.8746288 0.4963172 -0.023702472 2.5971189 -2.8917518 -2.3352132 0.19807512 1.6644828 0.86082965 -1.8204565 1.0435188 2.2556012 0.4509385 0.9830822 -0.014583886 2.2225065 0.668173 -0.015704006 -2.4357557 0.4005479 0.19817321 -0.6191186 -0.52345383 -0.2388851 1.5235496 1.1379668 -2.388281 -1.8516752 -2.0698361 -0.13896698 -0.13250303 -0.7708313 0.79244137 1.5308679 -2.2494237 -1.3656361 -3.123871 0.31870717 1.5270927 -0.49834728 0.7134014 0.79191315 2.726197 2.5666332 3.8630455 0.3077832 -1.8188205 -1.1295938 0.3608728 -4.328476 3.6631994 4.608593 -0.6783146 0.024968356 4.135803 -0.78511703 -2.501272 0.996702 1.4559423 -0.30097947 1.4077538 -0.785 5.3947716 -0.33672687 -0.97109944 -0.26226723 1.6556082 4.186284 3.5139606 -3.3861744 0.34178507 2.9307234 -1.9705713 0.20323992 0.122926414 0.90376884 -4.3737803 -0.92455983 1.0080584 0.2583399 2.9978702 1.4286488 3.0776515 0.12656891 -4.040043 2.792449 -0.3021106 -3.2510676 1.676743 -3.1965525 1.8574023 2.0626435 -3.2033224 2.1555085 0.4008896 3.1431425 -0.25982592 -0.83440125 0.21583633 -1.3221354 4.3060675 1.4642239 -2.072849 -5.337478 2.9304292 0.59367996 -2.2006786 0.59410745 1.5492462 -0.28011993 -2.1361108 0.36855465 1.9843395 2.329126 2.6183922 5.649283 -0.11951192 -1.1408678 -2.9904668 1.6364627 0.62992996 1.695744 1.5165266 0.44571078 -3.716811 0.035330147 1.3571659 1.6120967 0.3018572 -0.7428441 1.4477626 0.6998672 1.6898752 1.5750563 -1.2079854 0.22725207 0.42265487 -2.1318326 0.9257196 -1.4075766 -1.8360362 -1.0644534 2.1448874 -0.63790035 -0.35541248 3.095001 -1.8179337 1.3971009 -4.860868 0.30217564 -1.5511892 -0.5008166 -3.1604552 2.777102 -0.9075601 1.6934214 -2.0335462 -1.0945363 2.363857 -0.89824677 2.9392946 -1.6024383 -0.34925243 0.21598005 0.7744186 0.06671818 -0.42648485 -1.452735 0.9400616 -0.7977514 -1.5263863 1.6130264 -2.9933937 3.0292122 2.985526 0.90034944 0.34679165 2.8850799 -0.20861274 -0.8385286 2.961748 -4.221557 0.9751607 -0.2309708 0.95749825 -2.0119662 0.38827667 -1.4409479 0.7435926 1.6241528 2.3867269 -0.13715133 4.549627 -0.51477945 -1.9798706 -0.16482367 1.1593347 2.0899706 2.515724 1.1101806 1.2734703 -0.0403751 -0.46523333 -2.1044505 -2.8080184 -0.14329065 -3.0039842 -0.8096081 3.7238345 0.22188962 -0.37946302 -0.14945231 2.8217769 1.6840168 4.396599 1.1028539 1.7579404 -1.8165727 -0.4695055 -1.7498169 -0.051619273 0.10356362 2.91238 1.0203984	Allysine zwitterion is zwitterionic form of allysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of an allysine.
10985331	2.8167894 9.272051 -5.6431923 -6.242555 -7.1647754 -13.416278 -15.622626 3.3743324 -0.38299406 17.74459 8.327994 -7.1828175 3.220586 20.516146 11.569816 -5.6667113 10.575652 -3.8453536 -21.726599 12.927934 -11.259568 -18.502722 -11.976921 -6.44134 -8.980399 3.0095227 3.409166 21.054949 -1.975821 -15.600891 1.5908742 -4.9025846 -0.4001804 12.606101 17.122112 7.6248164 1.5494409 11.051682 -3.3148177 2.4140186 -1.9834166 8.017533 12.541672 -7.7189374 -0.22187328 -9.159074 5.502318 -6.126804 -0.8805764 13.652766 17.8197 -8.133298 14.08443 0.66568923 9.284486 3.7707307 -1.7503295 -0.67559546 -5.637638 -2.1088295 11.238455 -8.623291 -2.190914 13.65296 -8.408759 1.7655158 2.9183826 12.688662 2.1412907 -5.6291246 0.65845275 8.259635 -16.03827 -1.5398973 -1.400116 -6.192048 -11.063879 11.56097 6.738348 14.760229 -9.84748 -3.4800813 5.8490148 11.20165 6.624033 -11.156284 4.8466773 -8.304903 17.95619 -6.7657876 -3.0982318 2.8082259 4.5259237 6.244661 -2.443491 4.4881067 0.45568347 3.1390128 -6.365444 -5.600292 1.121993 -11.600374 -12.934584 -2.4439387 9.159328 1.186415 -1.0119109 -12.968353 -2.3980827 5.261111 -10.209479 -2.252569 -10.034622 -3.239018 10.949773 -7.734345 3.858125 5.371173 9.680955 9.486879 11.098511 -0.6716467 -2.1791346 -3.109296 13.647441 -24.963976 22.06844 6.518057 -8.002584 13.922119 15.361871 7.8894587 -17.977518 11.229007 17.996716 5.332767 1.2782111 2.5347717 15.737479 17.733227 -3.908729 -3.6127875 -4.2328515 7.295953 15.901833 -18.400213 -5.0050426 8.632992 -15.152151 1.2736201 4.2940903 -7.7533684 -21.018833 7.639419 0.50402784 -2.835534 12.145614 8.433051 11.883096 -11.068345 -15.717216 3.2923105 -7.8295245 -7.8901234 7.6301794 -4.2034693 15.546899 12.451697 -18.756126 -3.3961163 2.9439788 13.271917 5.4477654 5.1688976 -0.51166 -6.658015 8.550173 14.211756 -4.4740653 -2.6421783 5.4725056 5.5936775 -10.960038 -4.1021276 6.775035 -7.1025467 -16.87579 6.860721 1.8074027 4.3008785 10.850355 6.589606 1.9835334 -0.42340308 0.42655742 -0.6920375 9.118101 -2.296564 4.990117 7.631542 0.55426574 -12.1448345 5.345741 15.489259 -0.08827123 3.6487703 5.8906226 -5.1707516 9.407187 8.066426 -0.50647146 6.4079323 1.3603104 -7.183088 -0.5325887 3.1461709 -4.280429 2.0007048 1.6920848 -11.352286 3.4728522 -5.2261195 -7.679012 3.02757 -9.341192 -5.773228 -3.458809 2.0390208 0.30815762 2.2531888 4.496044 11.035146 4.4967794 -12.151302 2.8902721 1.4367714 5.2277827 -4.190043 -6.909373 -11.700144 -5.827651 -2.4300172 -5.811879 -1.2499654 -3.28931 -3.3192644 0.36209732 -0.70533866 -11.745233 -8.301485 5.5468187 8.969561 2.450784 5.7765207 4.7610493 3.0581625 12.149749 -8.933444 1.3916048 -1.3019217 -10.681016 -3.1239674 -13.565395 -3.8328333 -11.133981 -1.6866693 5.509651 -0.93667793 3.94455 3.2494235 -0.9328091 -2.557159 -1.6066592 5.0704565 7.9791293 -9.091823 3.8391879 6.4765253 4.970683 -0.70404696 -17.470173 1.2669418 -4.4646683 11.457452 10.453842 -9.399302 -6.728984 3.3213582 8.095816 6.2419744 1.1228471 -1.5241976 18.342731 -3.0333905 -4.7952313 -18.139874 5.017602 -2.852731 -2.1441367 11.893263	Lejimalide B is a macrolide that is isolated from the marine tunicate Eudistoma cf. rigida and exhibits potent in vitro cytotoxic activity. It has a role as a marine metabolite and an antineoplastic agent. It is a macrolide, an ether and a member of formamides. It derives from a L-serine.
457928	8.248179 4.102938 -0.6806799 -4.3250513 -10.539028 -5.668919 -3.646482 -0.5868785 3.3249137 14.022785 10.296751 -8.305241 -2.0930717 12.446629 2.9108174 -0.28098604 23.233397 -4.6263714 -12.748815 6.7617707 -6.6648607 -16.347946 -11.231405 -3.379172 -13.902427 1.1590955 1.8502555 23.381586 -2.0843706 -9.190003 2.3167884 4.1468887 -2.073666 10.504449 15.329207 0.21240929 -0.41707388 8.972355 -5.2757006 3.6728294 -9.564161 7.152091 19.370274 -5.1658587 -4.1343837 -2.4523559 2.9595897 -1.7342098 -4.917921 7.260048 10.365716 -7.6317816 6.708084 1.0739564 6.37674 15.995738 -0.8648809 11.778081 -1.4888289 -1.6387355 11.767579 -12.384568 -2.3929653 20.988604 -7.2718444 -2.053329 5.8382277 3.5013962 7.8077307 -3.8256183 -7.7155147 4.382748 -14.365133 -0.5841175 6.0750704 -6.8893065 -4.3683305 13.338624 6.410467 6.8547955 -7.858568 -2.809372 -1.767822 12.237092 5.8120623 -10.069027 4.365909 -3.350595 15.890678 -3.5449538 5.755092 -1.7666655 -4.3964443 7.8006926 -3.128869 7.2817187 1.3546189 3.1288795 -6.6078525 -4.152813 4.8620286 -13.529776 -9.220448 1.5294745 4.5595193 7.285194 -13.206505 -12.392819 -5.041909 16.4912 -10.863187 5.434686 1.4850035 -1.9930332 7.7429066 -8.262414 0.3463207 -0.4814868 8.288954 12.401038 2.3520617 6.0067973 -3.920504 -5.831004 10.572537 -17.518093 15.616569 6.290311 -5.026527 13.980872 3.3297274 1.1647376 -17.964846 6.499326 13.640629 6.5152063 4.5088887 6.478069 20.063923 9.745914 -12.679212 -1.188266 1.7412813 8.938919 5.2001476 -17.031736 -10.189615 9.022563 -8.164114 1.1405982 -9.164788 -3.465737 -10.592846 6.0981655 9.705722 -0.33378482 7.484662 9.615282 15.155909 -5.6129823 -10.584462 4.267478 -9.158141 -7.619904 -20.547832 -0.9211937 17.475693 7.4587493 -11.036203 -3.8444052 3.4228547 9.88618 1.5372739 3.5494487 -3.834143 -6.6396422 4.2363386 14.912231 -5.7311115 1.7541252 -1.6529938 4.372296 -11.984875 0.92149794 9.055345 0.059361856 -10.519819 2.3452673 4.384736 2.9478343 13.717772 9.085014 9.010022 -10.04721 7.676327 2.6686964 12.850783 -1.9744849 4.4242234 5.4155555 -0.4276643 3.5927029 8.189089 13.13652 2.1296415 4.954317 9.621652 0.23179582 4.9990087 10.0547905 1.9424365 -1.1928828 -9.116167 -10.466325 6.876701 3.769925 -2.238508 -6.8000846 6.4808784 6.6469603 7.829986 -2.437943 -9.892519 2.1430948 -4.6039414 -11.373768 -5.9449615 7.3013496 0.711423 11.360196 0.16291377 2.6102624 3.6076097 -6.560935 3.303028 7.6542554 6.350172 -0.41549888 -6.261768 -14.470562 -4.9106236 3.3519878 -5.901788 1.9645208 -8.9386635 -4.420535 -1.9593168 8.233491 -7.450383 -6.9395647 4.575672 4.4702544 -3.538958 2.6687422 -0.8186643 11.880489 7.458043 -7.811084 4.382898 1.3394619 -10.413881 1.8026314 -7.518548 -3.935784 -6.8148894 -6.689511 3.4792676 -1.591437 9.012563 -5.7567506 -3.078508 -1.6015215 -2.7123535 14.773555 10.919602 -3.986535 -8.695057 0.62717986 -5.2882137 -9.107712 -18.59257 -4.1013412 -2.4661815 -0.8269665 -1.7393534 -9.830566 -15.119488 -2.7958868 14.294396 6.519158 11.582913 -4.4075727 20.669626 3.0175927 -7.4192204 -20.31101 1.8599092 -1.8492448 5.895303 9.397445	Bevirimat is a pentacyclic triterpenoid obtained by the formal condensation of 2,2-dimethylsuccinic acid with the 3-hydroxy group of betulinic acid. It is isolated from the Chinese herb Syzygium claviflorum. The first in the class of HIV-1 maturation inhibitors to be studied in humans, bevirimat was identified as a potent HIV drug candidate and several clinical trials were conducted, but development into a new drug was plagued by numerous resistance-related problems. It has a role as a metabolite and a HIV-1 maturation inhibitor. It is a pentacyclic triterpenoid, a dicarboxylic acid monoester and a monocarboxylic acid. It derives from a betulinic acid.
9958472	-1.0783838 8.802791 -0.23225662 -6.424876 4.7658467 -13.431337 -7.3530283 8.056519 2.9057295 5.0420666 6.2534766 -11.5052 -2.8252 9.286417 6.387265 -3.7206535 2.934565 -2.6165607 -18.876398 7.5398517 -10.062022 -9.0390835 -12.275206 -7.385684 -4.861054 2.0765977 0.09079496 6.9506264 -0.0056326836 -8.37318 4.043972 0.3568616 4.596625 5.275569 8.200392 4.1434293 1.9629203 6.8949656 4.8411508 -1.7255661 -6.7322197 0.69903654 -2.5070415 -2.1593366 -3.600777 -1.3816109 6.3709726 -0.8595464 -0.94299686 10.61178 9.074058 -1.2297298 6.4218073 6.2808156 5.7434115 -1.617507 -0.2773615 -1.6470342 -5.3260875 -3.8284254 1.0012823 -3.4307003 3.8715298 0.7051822 -5.9170303 1.7895485 2.2764013 3.0591831 -2.5642965 3.8878348 0.7823241 0.22577065 -9.327366 0.28867006 -4.8692513 -0.31342867 -8.490671 6.7088184 7.0436954 7.4466114 -3.8326054 -5.773806 0.57426363 6.0092835 1.9829276 -1.7039155 5.8452797 0.82417035 7.9374223 -4.9718385 -3.3889582 -4.341379 -0.13083509 1.354765 -0.48648587 -0.21811858 3.7141242 0.4602992 -4.426143 -0.10758623 1.517978 -2.2179058 -9.850415 -0.5312143 6.1428056 -1.2280431 2.7054324 -2.0049672 1.844743 6.6852584 -7.939896 -1.4083415 -4.2941513 -2.2395244 11.114283 -6.249118 3.4587574 4.9124475 8.318672 9.657779 8.595196 -3.2606783 -12.635648 -1.681014 10.381645 -9.465577 16.727303 6.4173307 -4.026585 7.1041164 6.3401666 2.307256 -11.859901 11.989298 15.47466 3.6092677 -0.45519298 -5.8759294 12.995025 10.990091 -0.22353873 -4.2000327 3.7496114 7.3967214 13.431664 -10.402224 -4.6134706 11.4865055 -14.535186 0.8530544 10.754307 -1.9009576 -14.380147 1.6357076 -3.2744434 -0.69192344 12.49502 4.9049034 6.9987397 -7.724851 -5.8995132 -2.0506666 -11.287218 -5.3344336 7.016758 -8.342272 20.007957 7.018223 -4.11443 -4.2479844 0.70475566 -2.4056296 12.178223 -5.740905 4.4275475 -2.7924485 5.941035 1.0808483 -3.215797 0.9763458 2.8279567 -1.3214649 -1.7645533 -3.3301647 8.420351 -2.3828008 -3.4679255 0.4860356 -1.3929254 -2.3922837 13.044566 -2.370225 -1.7854096 -1.119846 -6.1519365 -0.1913381 -2.9363837 -3.0452175 1.3332745 -2.6309521 1.7197968 -9.562084 4.890452 8.158723 -1.118939 1.4469395 1.8148568 -3.1328428 7.2839255 6.0043015 0.06680837 8.075938 2.191594 8.0071945 2.6507335 8.00017 -1.0963893 6.3693213 -1.2320275 -3.5013285 2.648547 -14.555752 -8.869302 1.1305046 -7.7104945 -4.139274 4.897354 -5.09332 3.9868793 -4.7247477 -2.5013108 8.775021 -1.1001239 -2.3059988 -0.5381873 3.4985206 4.3758216 0.3828346 1.2029071 -1.2265218 2.1120784 -6.339116 -5.512719 -0.9316204 4.687691 -1.1821557 4.308097 -3.2415888 -4.035765 -0.5851758 5.793394 7.574824 7.028793 0.98636895 -4.0340853 4.2861314 2.6022305 -13.428813 -0.4451647 -5.5276604 -3.6358826 -5.050381 -1.6000456 4.736249 -3.747103 -1.016347 1.876114 4.9700727 3.657434 3.40931 2.1886227 2.6174204 5.0029845 5.037093 16.101534 -3.6300554 4.9386015 0.25375944 0.8106668 3.643427 -3.5295928 -6.7699833 -1.6163249 3.6130204 7.96584 -7.415224 0.62124693 -3.1047077 5.2207007 -4.469116 6.6707926 -0.8058491 9.373268 -4.9488635 1.1837823 -8.8963995 0.7369621 1.5817682 0.8330985 2.9763782	3-iodo-4-aminobenzyl-5'-N-methylcarboxamidoadenosine is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and one of the hydrogens of the exocyclic amino function is substituted by a 3-iodo-4-aminobenzyl group. It is a member of adenosines, an organoiodine compound and a monocarboxylic acid amide. It derives from an adenosine.
7015685	-0.5772523 3.6531043 -1.6307362 -5.78699 0.5703716 -5.996292 0.18299259 5.3234253 -3.139908 1.5360485 2.5003507 -7.8126206 0.6539726 -3.5850732 -2.5398555 -3.9013162 -1.5970626 -0.06399536 -8.3154125 3.8662062 -6.0191865 -6.684614 -3.037101 -7.9732485 -1.7319388 4.651913 2.389618 1.9081033 -4.157783 -6.5595603 -0.5239192 -2.8152711 2.2966413 6.0995717 3.1513937 4.805853 -2.2992475 6.7566357 0.49983886 7.7872276 -3.2214663 -1.538476 -1.3173063 -1.1891367 -8.223615 1.5168022 -1.75677 2.39737 -3.5686371 4.70508 3.9307623 2.163633 0.77871585 3.4425817 4.015081 -1.0320835 1.8462738 0.1948455 0.7152515 -3.0390115 -1.3313727 -5.050122 5.5738387 6.7481117 -2.9986653 3.325021 3.0411422 1.9098653 -0.13080946 1.7333494 1.8245587 3.4771903 -5.28031 1.2838438 -3.2462256 -1.0845655 -2.2819533 1.383246 0.4110703 4.52104 -6.7215867 -4.0632386 -1.1397704 4.379997 3.67051 -3.1693764 -0.36124605 4.031017 5.352717 -0.85223305 -0.64349556 1.8805809 0.40062755 4.0954933 -0.37241185 1.0076339 1.1752185 -2.0477738 -1.9917071 2.2907348 3.3914163 3.1934893 -3.1993144 -2.6702077 -2.609054 -0.64603704 -1.3686084 0.7151175 -0.60823727 3.6144087 -3.4496262 -1.1129972 -5.4875684 0.25613138 0.6739695 -1.6977885 2.0809867 3.3873703 2.2394364 6.2029653 2.673669 0.8484291 -5.961099 -1.1636131 0.8895023 -4.614048 6.378937 7.043874 -1.4717357 1.176193 8.068936 -0.23176894 -3.2832782 3.7405393 5.717295 -1.3916769 -1.36284 0.90302116 11.767937 -1.1258492 -1.2608474 0.3656243 1.5965987 5.458602 8.4397545 -9.499507 -3.786975 5.913191 -4.5670624 2.003341 2.8525314 -1.3642571 -4.497492 2.5865674 -1.2891388 2.3362966 7.7987823 5.247574 6.123794 -1.6796677 -6.95511 0.3753777 -2.6036174 -4.793626 2.5616891 -5.1316915 8.274369 4.4983206 -3.7669902 1.0625753 -0.676621 3.7941475 1.5120754 0.3128269 -0.65459156 -1.7802551 11.353952 5.2701507 -8.223795 -9.793967 4.7314367 -2.6370988 -6.1430216 1.4897944 6.4194613 5.0492797 -2.3596318 -0.9153633 3.6928551 4.059783 5.4768825 7.0408125 1.2923759 -3.6901023 -2.748383 1.6619122 1.6005864 3.6389685 1.9990976 -2.4552312 -6.576205 -1.7938023 2.118683 3.126009 -0.37011686 -3.1482491 3.1395125 1.135138 3.4087899 2.9772534 0.6796595 1.2821689 0.7771276 -2.2144294 3.0461435 1.0442486 -6.089866 -0.7840987 5.659114 -0.3605191 -1.8743556 4.659966 -4.7760925 4.166352 -10.638842 0.9520696 -4.5756826 2.7289991 -5.3856764 4.3709745 -0.4963758 3.9286022 -6.2040014 -4.306583 1.5364177 1.6016091 5.0050845 -0.3240791 -0.94796616 -0.94233274 1.2185452 0.054082543 0.30286565 -0.21726274 1.2889416 -3.0446832 -0.37244004 -2.7055726 -3.5345247 2.2068634 6.643628 1.7254794 -1.5194649 2.6245604 -2.7408254 0.06578076 6.4060755 -5.4274545 0.09646244 -0.82129496 0.06738171 -6.256271 -0.5622885 -0.96845186 3.1228778 0.39499742 4.835706 0.8795392 5.547849 -3.7965946 -3.684423 0.28381968 3.8653605 3.6368475 4.8541265 1.066917 -2.4121804 -1.5988021 -0.23490351 -2.5672705 -5.557196 -0.98978853 0.6407039 0.05557473 6.585655 -1.4247346 1.1211877 1.153634 4.427428 -0.293564 9.288293 -2.4065254 4.1367526 -1.508464 -1.0403632 -6.877996 2.9247897 0.9343656 4.7615914 3.6069484	Epsilon-(gamma-glutamyl)lysine is an N(6)-acyl-L-lysine derivative in which the acyl group is specified as gamma-glutamyl. It is a tautomer of an epsilon-(gamma-glutamyl)lysine dizwitterion.
5483872	-3.3588772 3.6493838 -2.1213121 -2.7928972 0.5822811 -7.1451607 -5.9911833 1.3626956 -4.525365 2.967354 4.9865985 -4.619593 2.6518526 2.3908024 3.9425833 -1.8305929 1.6386992 -1.1942872 -8.971432 6.141919 -3.7117984 -0.7059429 -0.80436397 -7.0086384 -1.0454234 -2.5749898 -0.18784681 6.6260977 -3.714682 -6.1158857 -1.1577235 -1.5013098 1.9805913 3.6968448 -1.5361362 5.1508145 1.877388 3.1049488 0.6441293 1.8985144 -3.5181677 5.207619 -0.27943194 -2.2243667 -1.6820854 -6.1200857 6.6367803 -4.763211 -1.964177 3.1485033 8.879786 0.37559104 3.667676 2.8733935 0.8264691 -1.2548735 -3.0924175 -3.2974148 -5.672505 -0.28077078 0.71857584 -1.0264308 0.033450425 3.4245658 -1.605659 3.3978763 -0.11617542 -0.7292716 -0.28408495 4.527971 0.3618416 4.139913 -6.173714 2.5457375 -3.572837 -1.1361545 -7.0098324 3.9674616 4.452807 8.257353 0.43826878 -3.7352142 -0.14163512 2.5299568 -2.0502284 -3.8453407 0.9394667 -2.5119405 8.0093775 0.9832352 -2.9790602 -5.4628 -0.010951936 5.223734 1.4224806 1.0372638 2.1132615 -2.0251663 -4.2596264 -0.17327084 -0.9428763 -1.9086044 -5.363411 -3.183652 3.222117 0.5550716 0.786337 -7.1196265 1.15584 3.654363 -1.178583 -4.894415 -7.5873976 -0.70192665 4.1174583 -2.8801029 4.0784836 2.5628333 -0.33560044 2.83895 0.9545324 -2.2725291 -2.4343593 -1.5044489 8.267932 -6.6069865 6.4802895 5.0350876 1.2647672 2.2122633 5.6779366 0.5721002 -7.1279855 6.012718 2.8929465 1.0006151 -4.1510644 -5.290238 1.3029956 3.860507 -2.6445186 -0.78847075 -1.7114294 2.4645407 10.903291 -7.7723417 -0.60670894 1.935424 -5.747956 2.2424145 7.102258 -4.764029 -9.2461 3.1982534 1.3739221 0.65240335 3.1079583 -0.39142114 3.0676613 -6.8149676 -4.5873957 -2.1430895 -5.453927 -0.70948 5.699432 -2.9726365 11.167638 6.600487 -5.2076383 -5.3454576 0.25491872 -0.7362696 6.6971793 0.30468273 3.393674 -4.774463 5.7717266 2.5689397 -7.227163 -3.1191618 7.0545144 0.670833 -2.9935303 -0.81627387 3.235476 0.6518718 -7.831276 2.670981 -1.5634645 0.63559353 6.343723 -3.5766969 0.4417752 -3.159179 -5.3711333 -2.2006888 3.5586486 0.0059978664 0.37352395 -0.9764015 -1.673254 -8.381475 2.5672817 4.5701737 -0.08028112 -0.7193847 0.9599188 -0.30705702 6.128292 3.6291637 -2.0126708 5.282936 2.3756542 1.7618519 5.2844625 3.5393984 -5.2108645 3.6675587 0.80229115 -2.8558176 3.5986 -7.1408725 -5.85838 -3.0997052 -8.781328 1.6834009 7.35976 -0.59131366 -0.6917601 -0.87063944 1.7279313 8.865572 -0.7430234 -2.1223998 -2.1640263 1.29714 -4.16036 -1.0162985 -0.7072188 -0.3880965 1.6865389 -2.4727564 0.40695906 -1.0057073 -1.8971229 -3.7143874 3.3068655 -2.10104 -4.771292 4.313339 0.35847002 5.9686275 5.584944 -1.7076296 -5.9505305 0.9150188 1.68689 -4.824023 1.8782146 -3.980171 -1.6656795 -2.8446476 -6.480445 -0.4612527 -5.4086185 -2.1771321 -3.473154 4.3675356 1.7810347 4.498241 1.9517684 -3.8894653 2.5600655 7.852477 9.011818 -7.6668305 2.637898 5.2937593 0.34455925 0.20341462 -8.655296 -7.3619175 -7.4634 5.951506 4.860714 -2.3110125 6.829467 -0.5415073 3.6105032 -1.1667684 4.624432 0.32513276 5.9354153 -3.5921164 1.4484807 -4.328199 -0.37972644 2.3819387 1.1943434 5.3438125	Metominostrobin is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-(methoxyimino)(2-phenoxyphenyl)acetic acid with the amino group of methylamine. Used for the control of Pyricularia oryzae on rice crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an aromatic ether, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.
90658177	-4.450626 2.282849 -1.090928 -2.5617461 -1.0919095 -8.083895 -6.4320745 0.9655043 0.27449214 0.9183775 9.843207 -10.309496 0.271532 14.736079 8.259858 -0.49928 5.186755 0.23364884 -13.347487 6.3111696 -3.4818075 -5.7523737 2.155312 -5.346801 0.015002415 -0.14757289 -2.7020726 9.031854 -2.814519 -2.862618 0.7673975 -0.9364443 5.2797713 5.029634 0.8396901 5.804176 -1.2658923 2.5905094 1.7760623 -2.5568306 -0.7138971 1.6046661 -2.8657844 -9.011561 5.3607783 -3.9914856 9.284196 -6.1905565 3.6970754 7.256443 6.9264426 -1.9484107 3.5152376 5.4772778 -0.7786786 2.816979 -6.6544104 -4.2489953 -3.8184047 -1.6157973 -4.7543564 -3.4564087 -4.188703 1.8713791 0.5082014 -2.6108568 2.8904119 2.2149997 -1.2400193 5.3745604 5.1791964 -2.3236756 -0.6381397 0.8581097 -3.7063112 -4.2617126 -8.379535 12.957068 9.844953 9.011657 -0.046606436 -6.01005 -0.010649443 -0.004455872 2.7709928 -0.9862584 -2.276059 -3.3839147 12.535956 -4.458518 -3.030488 -6.8433604 0.08955695 -1.8034987 3.6086957 2.2554736 2.7829554 0.32615098 -2.9378018 0.88629234 0.017590344 -9.477929 -7.8846173 -3.4181325 4.3793106 2.199491 -0.07870296 -5.8820734 3.5928733 -0.28257507 -5.315424 -1.7500536 -3.6822915 -0.35153472 8.913373 -3.0966086 0.25533164 -2.24152 3.556838 6.901398 6.8976207 -0.37516868 -4.923417 -2.446113 8.997132 -8.458248 6.028654 6.030322 -6.314273 1.7728989 2.4793024 1.0167171 -9.7821455 0.4060491 12.5242605 7.664067 -1.574155 -4.223565 4.8980346 9.253612 -5.124707 -2.772194 -4.3176165 4.4337997 11.08565 -8.479994 -2.3847537 0.45619363 -5.886041 0.8464031 9.28844 -3.0300996 -16.211233 3.409243 -3.7470284 4.1904583 7.4272346 0.5118872 -0.2463174 -8.268051 -3.598938 0.7405084 -2.4484317 -2.6355152 12.643373 -4.49335 10.351505 5.7941656 -2.3123436 -4.0014 1.5205356 2.8668892 6.5971403 -3.74592 2.8794851 -1.6792138 5.6660185 2.6605012 -3.8052635 3.190853 3.6380079 -2.3545659 -9.129499 -4.494678 3.2462723 -3.0151842 -6.877828 5.8035307 0.7562432 1.6226915 3.0580106 -1.6367575 2.0019462 1.0678196 -7.409599 -1.3608422 3.7819703 -4.0892563 -1.54995 -2.4192004 2.3489335 -7.1180606 2.8579516 3.1978624 -1.370347 0.037398703 -2.4431026 -2.057127 4.4423494 2.271457 -2.979693 7.337289 0.5547169 -0.22991446 4.990462 0.1805208 -0.35148668 7.278515 -0.44400585 -2.7764738 3.3813732 -9.109736 -6.1027203 -1.4328222 -6.2586203 -1.7045963 9.950518 -4.8815293 2.0825102 -7.526282 3.8675163 10.548087 3.4568946 -3.3927033 -3.9363096 -0.7104371 -2.9985812 1.1343002 0.73595375 -2.5034926 0.8566104 -7.367753 -6.1304507 -0.19612539 2.6635928 -2.1774974 5.207509 -0.4726773 -2.8374639 1.2606263 0.31073257 6.0388355 6.949724 0.8049202 -4.2139935 -1.4916551 1.9545286 -5.676672 1.920607 -7.5211773 -0.02830173 -6.4967175 -5.441212 6.1484437 -7.689718 0.45956862 -1.9686427 1.1920165 0.022582315 5.4888496 4.1135216 -4.1075544 0.4740684 11.960942 11.187099 -2.010359 5.956337 5.438891 4.0914364 -1.1185372 -10.671618 -7.385477 -7.0566425 7.774072 8.231618 -5.3448496 4.3862543 -0.36683124 7.795164 1.7674476 0.46185103 1.634194 7.8070145 -4.151235 4.3379602 -4.185436 0.9740208 -2.153675 2.4495378 5.834415	Malvidin(1-) is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of malvidin; major species at pH 7.3. It is a conjugate base of a malvidin.
50909842	-6.0230017 10.593967 5.761331 -1.5198315 0.70991814 -32.296192 4.268233 -1.3495274 19.39119 7.7220545 -0.45083854 -7.761381 -15.839308 9.944038 8.486576 -4.1052127 9.211826 -15.28701 -38.71733 18.233955 -9.812961 -25.989069 -18.499483 -7.9148917 -13.959144 3.4648795 4.643822 10.359729 2.7841592 -10.609236 4.5106354 -3.5580347 4.6680484 14.641848 27.474258 0.62100077 -8.822553 16.850424 4.043107 0.5686816 -17.36191 7.350789 -3.1229038 1.3963239 -5.169502 -0.69421744 -1.698201 11.8124275 -1.6035963 34.884605 12.061221 -5.3203063 17.183975 2.7381687 25.883718 0.31036478 -6.59735 17.081663 -6.1507087 -3.6550348 7.859721 -11.6824 2.557435 8.901075 -11.001546 0.7100204 8.259357 6.9633503 -1.0275341 -12.233236 1.2967674 7.4077663 -19.11802 6.777601 -0.54885924 -11.420343 -29.151917 17.68882 -0.37246925 4.33498 -17.382576 -11.817865 -9.516747 5.4963436 9.866926 -4.7275867 14.431238 3.7806087 13.58719 -5.1680717 -2.8918417 0.3135162 -0.6920365 7.083163 -3.876469 -7.25093 14.30137 4.7713943 0.6449736 -6.472158 16.530706 -2.1351933 -22.674871 -1.0194781 15.194634 6.4576235 -3.4010909 1.6523905 2.3628335 9.212846 -13.154897 10.126768 5.4753327 -2.9412577 23.74616 -16.20767 -6.19084 9.698856 16.575417 13.414989 14.6725 5.7968335 -17.650764 -6.2818155 11.796977 -31.868551 27.937141 13.440579 -20.718348 13.762189 0.17487983 7.8510723 -22.193205 28.63847 34.42489 6.904292 7.551548 -6.101658 27.13674 23.06012 -13.254956 -0.92527026 5.4734554 7.7167344 35.67393 -13.153728 -12.598874 27.088581 -21.328108 2.937369 13.391785 6.9797173 -16.268179 7.543792 0.5788336 7.859788 30.469387 16.186325 32.939537 -7.826854 -30.956005 1.7548109 -14.948555 -1.0499338 9.60804 -4.45127 45.138786 13.646885 -19.521645 -0.24942005 13.483194 19.235586 13.407089 -2.566129 -5.608082 0.08465035 22.01798 22.176474 -5.6586466 -4.155454 -17.491995 3.5079541 -16.28207 0.8006656 1.2989043 -6.224353 3.6225839 -12.482875 6.1641965 -1.0851755 11.301321 8.761428 4.767452 10.804945 1.9006374 11.216528 3.399545 1.7577709 3.9631364 4.062237 1.0560042 -2.8879354 8.957478 22.705235 8.028284 -1.3431863 -2.9751801 1.4154246 -0.523052 12.652039 3.273275 -4.5831714 -11.855866 -6.3160033 -8.355995 14.197685 -3.607943 0.23081124 7.5503783 -9.155764 -3.3671908 -0.3355095 -1.9335116 15.859144 -7.195406 -15.313683 -15.742585 5.99313 6.716464 8.836468 -0.40793848 4.165276 3.590488 2.0400975 -3.8655038 2.590157 16.549135 -1.7678775 -23.170567 -10.47519 -4.8766346 -1.1255145 -1.0090847 -4.799631 13.512464 3.9473712 3.3492153 -11.414946 -4.779995 -4.117172 6.31933 5.650443 -10.533481 10.1439495 9.918208 13.342955 0.73518384 -23.52184 -9.837335 6.664674 -11.553836 -10.444506 3.3868759 -2.6359634 3.1078136 -5.9904094 11.247252 9.9935665 17.64545 -3.9779022 1.9338732 -0.12403942 2.6685042 2.238505 24.508003 21.990664 -3.4373496 -10.812767 12.180886 11.264118 -0.9074505 -3.955637 4.8392425 1.4942276 16.045052 -14.909544 -9.598495 -6.1670847 20.263891 5.645747 9.326724 -10.812874 28.55366 -3.505579 6.464688 -25.81106 -4.5213623 -6.1362495 13.748043 6.368814	Beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-alpha-D-Galp is a branched amino tetrasaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as an epitope.
50909803	-4.4784303 13.059118 7.111941 -3.2271056 -1.4118233 -28.49678 0.76184034 -0.757706 14.002391 4.5452247 0.83800584 -9.4363165 -14.747586 12.293398 5.9181876 -2.1866264 6.3241925 -11.048636 -36.037487 16.249584 -10.526813 -20.144604 -13.734969 -7.746998 -13.039033 4.467397 2.4912066 8.770907 2.1743064 -9.418952 4.3187637 -4.5821996 1.3702922 12.187561 25.388416 1.2275808 -7.8305025 15.009311 -0.09979238 0.26396948 -15.480425 2.2444313 -4.409847 -0.49143216 -4.8764067 -0.04656963 -1.6196326 10.666141 -1.2124796 29.89818 10.700507 -2.9430075 13.213186 0.375468 19.72116 0.7172087 -2.7605922 13.303872 -5.9136024 -3.7166677 3.2852247 -12.261976 3.6982346 10.236978 -7.8083086 -0.75925 7.008853 5.82043 -2.3252828 -9.915822 0.15013143 8.44574 -12.126227 6.347244 -1.4551488 -7.729467 -21.243303 16.585167 -1.6574736 4.6671085 -13.331933 -9.184752 -5.346197 4.80484 8.020496 -4.4198885 13.382586 5.1171236 13.770701 -4.6861734 -1.6669371 -3.8147275 -1.4154499 2.7625167 -0.06799689 -3.3916416 8.296587 6.280776 -0.35205138 -4.173648 13.821026 -1.162393 -17.717295 -3.000035 11.849024 3.9987247 -2.7927315 6.0229874 1.5556028 4.6575403 -9.826011 5.2460027 4.0537887 -4.076889 19.937593 -13.073829 -7.879194 7.5172143 13.889561 11.027943 13.247896 6.5583334 -17.81075 -3.8877423 6.7146845 -25.627735 21.594318 13.171859 -17.991308 9.501828 0.9180533 5.5291624 -15.552449 20.543581 29.667473 5.094513 5.495468 -4.1859713 22.710217 16.161867 -13.486901 -0.16854274 5.602681 6.23666 30.78493 -11.25617 -10.204824 21.423376 -17.13577 3.8748937 12.332867 5.57155 -15.62493 5.988741 -0.20024297 8.584209 24.16402 14.078833 26.736385 -7.121704 -23.300964 1.7915733 -9.935991 -2.578848 7.7237663 -2.0747721 38.959812 8.353765 -11.8109 2.7740273 10.080525 17.147926 9.95877 -4.649095 -6.0046887 2.069666 18.439453 17.82835 -5.734634 -5.744094 -15.268787 1.3991574 -14.874436 2.1243958 2.9704633 -5.3410287 5.72397 -9.636258 6.397059 0.27851 9.339572 9.411108 2.2808516 7.296825 2.397515 9.775836 3.1512108 2.4510627 2.5896966 1.8809285 2.8612401 0.82914567 9.24929 17.666376 9.650295 -1.7851813 -5.9313006 0.80344456 -0.056852296 10.340713 5.2790647 -4.316713 -10.832243 -4.873797 -8.427604 11.5435095 -3.252581 2.0156033 8.338549 -9.9745035 -3.9446635 -2.6829808 1.4452413 13.6783 -7.763499 -12.616305 -13.670721 4.8600845 4.5709944 7.228284 2.0666447 3.8257463 3.2171264 3.063089 -1.7919323 -1.6987983 15.4663725 0.47573102 -20.181446 -8.508062 -5.2164826 -3.8572257 -0.70607954 -3.798545 15.424898 4.930875 -1.0585375 -9.815661 -3.7967145 -1.9344612 6.5487843 5.1363893 -7.8709226 9.167775 10.25583 8.146016 0.9497896 -19.563747 -9.038673 7.499794 -9.369233 -8.12993 4.35614 -0.90862507 3.399413 -4.133919 10.386557 5.1430554 13.71583 -4.093608 2.192575 0.018050758 -2.7633538 -0.78897095 22.991434 22.011316 -2.2864316 -10.961366 8.714243 7.570837 0.51761293 -3.7054646 2.3745031 1.0715302 16.037859 -10.624585 -9.319522 -5.1043396 18.06753 5.5112553 5.5273957 -7.6523843 24.809883 -6.446463 4.5383687 -20.976223 -5.0432816 -5.528993 10.994712 5.716983	Alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol is a glycoside consisting of D-ribitol having a alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl moiety attached at the 3-position. It has a role as a hapten. It is a glycoside and a tetrasaccharide. It derives from a ribitol.
9548612	5.5662913 5.997178 0.57750887 -4.400826 -6.809086 -6.5685086 -2.129279 -2.2133882 5.4744883 7.633045 9.066181 -5.3543963 -4.042288 10.464733 2.96319 -0.5159967 15.884378 -3.8068933 -14.275906 5.167072 -0.45275313 -15.667831 -8.381692 2.8815951 -8.842172 0.21510008 0.4132383 12.3248625 0.6540724 -7.4353476 2.434748 -0.062182344 -2.7129226 7.525785 13.02732 -1.3103459 -2.8288193 9.041746 -4.1359186 -2.1872997 -7.444589 6.921814 10.960992 -5.9920764 -2.2066154 -1.2675688 0.0028816909 0.98234046 -1.8537897 6.2118993 7.128851 -7.4980154 5.2028074 -0.72963965 5.0057106 11.539825 -4.9111934 9.862094 -3.1792276 -1.4395063 9.803278 -7.435513 -2.8783488 17.486486 -7.2552195 -3.8107717 5.0128183 5.376165 0.52050793 -4.568416 -7.706047 2.319687 -11.715445 0.9010563 5.0817795 -2.5708911 -4.4646363 9.927109 3.1418867 6.649632 -5.0113773 -1.3947005 -2.6868892 10.976818 1.4591324 -7.960592 5.3135467 -4.8256164 10.976485 -4.1419973 4.607313 -0.64684623 -4.840862 1.8314188 -3.5180676 5.4861555 3.2909646 5.275622 -4.893488 -3.6832767 5.2969475 -9.990138 -9.064207 1.4267066 8.9961405 6.019624 -5.3215013 -9.451305 -5.2673807 9.750383 -8.337202 5.855177 6.421338 -2.2248085 12.153227 -6.155484 0.08905968 -0.038796514 6.1985693 8.437579 1.5634845 3.6466675 -4.283339 -0.28284132 8.274371 -13.655562 9.494917 4.4467435 -4.961587 10.076634 -0.44876015 2.3960361 -11.65919 5.162714 13.43383 4.571675 4.793834 2.1292882 12.0761595 9.8354435 -5.555313 -0.65229553 -1.6379097 0.7386091 3.7241025 -7.5823073 -9.619882 6.7802277 -6.035462 -1.567108 -3.6980205 0.7107591 -8.993488 3.2197692 4.6388526 1.0567381 6.7207184 5.59464 8.76034 -5.920525 -8.124131 1.4204988 -5.0425243 -3.067224 -10.708476 0.3042164 16.218496 4.967038 -11.4643 -4.754454 3.106364 10.570308 1.8942945 1.168864 -5.4975467 -2.0403771 1.6340096 9.334359 -2.4608943 1.7513046 -6.8509827 2.4000316 -10.528942 1.0161647 3.015619 -1.3045506 -7.128166 1.6251919 2.7584667 1.2423502 8.396425 5.682587 2.9207492 -5.3983707 7.9903507 1.0848722 9.392323 -0.5343858 2.401637 5.7330103 3.5600755 3.0487738 4.4909043 9.977195 5.7672715 2.6798353 6.725623 1.4792274 5.428923 8.345277 1.8689195 -1.9233711 -7.3955555 -9.942227 2.4033885 3.4121878 0.7216575 -0.34332865 2.5208802 3.5292652 2.9433768 -5.250787 -2.8822641 1.4856008 0.21954636 -8.149512 -5.3201303 3.222363 2.8407462 7.492013 1.9912815 1.0948853 1.4171958 -0.96027017 -0.6965406 2.8243628 3.3546886 -0.5698609 -6.470765 -10.9362545 -4.2037034 2.281059 -5.364012 2.5691502 -4.542296 -3.7090561 -4.221889 4.1917467 -3.101421 -7.257727 1.7724899 0.4667494 -5.4700384 3.963066 1.8739576 9.268921 2.7978554 -3.6269956 2.9379687 3.7741153 -9.6988125 -0.54500663 -3.914478 -1.3649184 -2.8589134 -5.1200128 2.7355008 -0.52211237 5.54223 -5.5220237 1.6959116 -3.9758275 -4.024279 9.595942 7.3254223 0.94361985 -2.8663933 2.0237138 -2.2380133 -4.405557 -10.847357 -3.9448638 -0.50325555 2.6230204 -0.49242324 -7.1959558 -10.803855 -1.0923824 10.567894 5.653913 5.784931 -6.4515758 18.181137 3.3456116 -6.03905 -15.67594 2.4806886 -3.2460785 5.681077 7.997141	Grayanotoxin I is a tetracyclic diterpenoid that is grayanotoxane in which the pro-R hydrogen at position 14 is substituted by an acetoxy group and in which the 3beta-, 5-, 6beta-, 10-, and 16- positions are substituted by hydroxy groups. It has a role as a phytotoxin, an antihypertensive agent, a metabolite and a neuromuscular agent. It is a tetracyclic diterpenoid, a pentol, a tertiary alcohol, a secondary alcohol and an acetate ester. It derives from a hydride of a grayanotoxane.
53355695	3.5583792 8.654276 -4.007215 -4.804813 -5.2140446 -8.418917 -9.080394 1.4839836 0.664978 8.780403 9.369881 -5.8624825 0.86120385 15.0245495 5.654813 -2.4479454 11.559291 -2.084596 -14.538663 8.060654 -4.115964 -12.002372 -6.1533165 -2.8562496 -5.539238 0.011921614 1.8947991 14.607269 -0.8539617 -9.129104 0.4567951 -2.5581667 -1.1710554 5.163064 10.4822035 2.083541 2.370525 7.2347755 -4.779986 0.02177066 -5.8585477 6.0097256 10.471748 -7.383408 -0.6584983 -5.000505 3.3989477 -3.3739083 -1.7335442 6.3685155 10.893278 -5.096818 4.591304 0.18734491 2.2312646 4.7281804 -5.9015574 2.147138 -4.036405 1.5053278 4.506992 -2.3464348 -4.843344 9.838473 -4.5356717 2.0425792 1.6417979 6.586328 0.6988129 -3.825563 -1.2145265 3.3982356 -9.327372 -1.3325937 1.0236621 -5.0708013 -7.439152 11.649001 8.269862 12.260585 -1.868916 -1.5148249 2.4406335 7.205663 -0.45634654 -6.0103087 2.3863268 -6.973965 13.517753 -5.984021 0.69339114 -2.7421863 -0.5178553 2.2426434 -3.4128065 3.3217895 1.1194642 3.4455488 -9.528959 -2.2126968 2.8784363 -11.6609 -9.846075 0.11470431 7.2477007 3.7150161 -1.6109121 -11.141199 -2.307296 3.4364424 -4.8966684 0.97371644 -2.1957512 -4.673457 10.850916 -6.192631 3.1967797 2.7830307 4.512496 9.120911 3.923196 -0.25698286 -3.506096 -2.813203 10.712019 -15.422876 10.9674015 4.3391004 -3.0778222 6.884428 6.860277 1.7582812 -13.459865 3.648109 13.314223 6.5783877 2.35406 -2.1828387 8.180573 12.570002 -3.836187 0.32191658 -3.1189032 2.3366153 8.953544 -10.561508 -5.9698105 5.239091 -7.8075256 -0.66544735 2.366342 -5.2683873 -15.131671 4.182437 2.2513852 -1.9922999 5.8069296 3.391954 5.4631085 -8.609028 -5.6032386 2.8266847 -4.6087112 -2.894332 -0.35813797 -0.69673723 12.952571 6.2440715 -9.631223 -5.042025 1.1830877 7.051656 5.0925894 2.486142 -1.7632538 -4.8225813 3.0843298 5.9437265 -3.750463 1.9368545 2.3429663 3.1371634 -10.891158 -3.490442 2.6939979 -3.9043694 -12.378718 4.578432 -0.5216977 0.83681804 9.3827 3.0843604 1.8387709 -2.7767653 2.1324103 -0.88032496 8.891438 -2.5414822 2.2351873 4.598232 2.5434384 -6.5575304 3.5577967 8.323765 2.9301388 1.8594376 4.867741 -4.173552 7.9527283 5.9695945 1.048995 4.613448 -0.24277388 -4.6364217 2.8242733 1.6822057 -0.8483276 -0.0059878454 0.06643895 -3.252928 2.9204783 -6.211342 -7.6959987 0.49324656 -5.885476 -4.6132903 -0.08145659 0.2929522 2.2037027 0.9609076 4.6777244 8.687195 6.166854 -4.851893 -1.4359224 -0.31256026 0.26377845 -1.8202701 -4.4188695 -8.419374 -4.7266293 -2.6966002 -5.2651696 1.7567049 -3.5522885 -3.3089013 -0.70436716 2.8730624 -5.600621 -4.7431426 2.0251145 6.5655003 -0.8595841 2.3902695 -0.76932114 3.6709116 5.768805 -4.253938 2.6019437 -1.8117743 -7.333627 -1.4168773 -9.229687 -2.297547 -8.893263 -2.4064069 1.9572959 0.5625887 1.5004661 0.12525803 1.960257 -4.728644 -2.165888 9.574601 5.901272 -4.5982304 1.2468594 7.627968 0.6574733 -3.3765771 -13.418174 -4.4665546 -3.0709178 7.402081 1.8599677 -6.898359 -4.0735555 -0.31134427 7.3182926 5.3521943 -0.35018623 -1.732043 13.145093 0.41622183 -2.4950633 -12.311952 4.360067 -1.9618653 0.07455787 8.0478525	(+)-(5E,12E,2S,3S,4S,9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-15-ol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a cinnamate ester and a tertiary alpha-hydroxy ketone.
70914	-1.4231551 1.9850553 -0.8645311 -3.6185124 -1.5822 -4.864871 0.8939296 2.021753 -0.83797616 0.7738254 1.2168261 -3.579018 -0.08551287 -1.4569163 -0.5474924 -2.4172738 0.76009727 -1.1240759 -4.0232615 2.326546 -2.4722261 -4.0083156 -1.8675444 -3.8659794 -1.3268702 0.43590322 2.5066662 2.1155539 -1.7858665 -4.370479 -0.6600658 -1.9223882 1.4837259 4.1411138 1.535383 3.5614607 -0.5412076 3.1000383 1.2523729 4.695091 -1.3863913 1.4300375 -0.3206419 -0.84933114 -4.876286 0.59668803 -0.34122634 2.0632749 -1.4895777 3.9261498 2.7949312 0.9015377 1.0573092 3.6281796 3.605863 0.1004713 1.0346516 1.0588528 0.3643321 -1.2788776 0.78372085 -2.6785061 3.133155 3.0213904 -3.984726 2.7211387 2.9588263 0.89178085 1.3631884 0.44232553 1.9283367 2.8377693 -4.186061 0.2055223 -2.2025928 -1.4117178 -3.5388803 0.16098934 0.67916363 2.1802945 -4.2208962 -3.3192723 -1.4442735 3.0211957 2.7527094 -2.7571063 -0.9338527 2.4813838 2.690075 0.19494452 -0.621431 0.9224458 0.34790567 3.4623494 -0.34294873 0.5895268 1.3798351 -1.3278435 -1.9338871 -0.3320198 1.5331689 0.18857262 -3.292205 -3.0557122 -1.2176008 -0.68297446 -3.188684 -0.037812676 -0.21973474 3.1435127 -2.6119118 -1.0903115 -3.309789 0.06036599 0.014524609 -1.8669076 1.2044536 3.4605136 1.0772767 3.798491 1.0887467 0.7515989 -1.81832 -1.3381019 1.381125 -2.9596806 5.31841 5.2888937 -1.9181547 1.4060185 3.660974 1.5234699 -4.389912 3.5083292 3.6784306 -0.3640197 -1.044483 0.004563093 9.23848 0.84709585 -1.1444101 -0.8658802 0.4156484 4.059278 5.372255 -6.9177327 -2.0046072 2.8817794 -2.9040675 0.72781545 0.3976652 -0.83018833 -4.375968 1.8394694 0.6220969 0.052849878 4.976753 2.5745869 5.3100085 -1.2207853 -6.8453045 0.6409154 -1.7546709 -2.947554 0.539821 -3.493204 6.0204654 2.9077997 -3.9498534 0.93201077 0.6721829 3.0673532 2.0349858 1.30182 -0.6508652 -1.4593707 7.4412775 5.936697 -4.3988442 -5.1932454 2.6452844 -2.0314822 -4.011227 2.8399243 2.9914749 2.2646616 -2.6438298 0.6882763 1.6981512 2.529331 4.410428 3.8093145 1.8820654 -2.2159317 -1.0281045 0.7163916 2.7755432 2.047533 1.4365549 -0.92956465 -3.9251955 -0.59184563 0.8112874 3.7570345 -1.3688191 -1.5409364 2.846198 1.3385453 2.2066686 2.5192745 0.5472679 0.7082019 0.21212652 -2.03339 3.1984377 0.7928286 -4.2275267 -1.5610318 3.6820233 0.41700894 -0.4941874 3.3437498 -3.915838 3.1631603 -4.9535756 0.70476043 -1.5663376 3.6552587 -3.2271042 2.557916 0.24725439 0.9007431 -4.2043858 -1.8449206 1.0625281 1.4536464 2.3684096 -0.020569477 -2.731072 -0.35725707 1.2975194 1.0049925 -0.89822656 -0.46380648 1.0861902 -3.0812528 0.021517409 -0.5705304 -2.9239514 0.4487297 4.441479 1.3198913 -1.1069194 2.0765612 -1.2981496 -0.5169184 4.2495637 -1.764876 0.32826492 -0.9506582 0.69259185 -4.1055784 -0.67022777 -0.39783874 -0.30604675 0.85787505 2.0331867 0.6274255 3.0808473 -3.1228747 -1.469357 0.49208686 3.0248027 3.8352818 2.9942784 0.8235798 -1.6770146 -0.26885158 -1.2016686 -0.4163594 -4.154047 1.5687449 2.0062313 0.18906279 3.2274086 -1.3102199 0.3378042 0.1859336 3.043176 0.029219165 6.3214664 -2.1220999 3.639202 -2.1850786 -1.3113656 -4.5685806 0.3496453 -0.6410841 4.3407426 2.0606022	N-acetyl-L-glutamic acid is an N-acyl-L-amino acid that is L-glutamic acid in which one of the amine hydrogens is substituted by an acetyl group. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a N-acetyl-L-amino acid and a N-acyl-L-glutamic acid. It derives from a L-glutamic acid. It is a conjugate acid of a N-acetyl-L-glutamate(1-).
53477575	0.24399142 15.000779 0.5856286 -21.584381 9.049896 -20.612093 -9.217552 18.768648 -13.627931 9.203886 14.957917 -21.711336 5.397448 -9.67814 -1.4473915 -16.2597 -3.0435984 3.5492656 -25.621962 11.03743 -22.113455 -18.2799 -8.20393 -30.732307 -6.3632526 14.785929 10.738346 14.051343 -15.710405 -20.44848 -4.075296 -11.567981 4.2388096 16.765003 8.455813 16.909103 -3.609081 26.178745 -1.8800488 24.495867 -10.033883 -10.227813 -2.8263495 -4.377285 -24.428272 -0.27188912 2.7202697 3.2021713 -10.48981 15.018 18.85274 7.5359197 8.627175 13.319049 10.321627 -11.648652 8.152431 -5.086362 -3.4364626 -6.917891 -3.4978812 -11.431937 13.577607 13.344349 -2.240886 9.115349 5.7317724 4.647421 -0.8115047 3.7255056 1.4616116 6.3890495 -15.168573 8.545685 -9.801531 -2.3582492 -8.405408 5.153242 9.69718 16.589775 -18.795782 -15.491906 -5.2752366 13.1778 9.984646 -7.0643253 3.86252 9.056138 20.85158 -4.107768 -1.9458755 7.110265 1.996044 10.665442 -0.75970864 -1.0288846 4.0840864 -6.554619 -7.280188 11.407137 6.289738 10.234915 -12.3731165 -7.6555724 -4.9685454 -0.3586453 2.534609 -5.141375 4.508953 17.650742 -17.18893 -4.241212 -20.044847 2.61559 11.487383 -8.619021 4.9657297 8.54735 5.8390684 24.45593 17.25148 -0.78779525 -20.616417 -5.134354 13.465447 -25.789734 21.205038 23.61403 0.75497377 13.374599 30.708763 -8.374357 -14.827277 16.775692 18.112688 -4.0426965 -3.741185 -7.371699 31.305983 4.444731 -4.6533017 -4.4958763 5.3092637 20.254934 29.347357 -30.790325 -6.6248918 21.550348 -22.741716 3.5208874 16.430334 -4.3102756 -15.368853 7.2903266 -9.233348 2.8925858 21.91493 14.417267 20.775196 -12.258231 -22.396797 0.6120055 -12.968036 -18.722988 19.481441 -14.20254 24.930515 17.326536 -16.470537 1.134235 -3.9517784 12.080374 6.770036 -1.7148746 3.680144 -9.044002 33.012173 16.566387 -30.722822 -30.844534 20.647211 -4.562066 -15.55852 3.9486291 18.796618 12.336121 -11.317848 3.592796 9.225005 14.077624 20.209332 20.297333 -3.1748204 -7.687067 -15.926893 3.5160842 8.727827 10.4618225 4.9130936 -5.0847826 -17.81352 -19.581764 9.988166 13.434704 -2.3229508 -11.869653 10.167737 5.3438907 12.979537 11.953906 -3.6555517 9.397305 7.373617 -10.038737 8.969616 4.0153384 -20.200191 1.7930284 9.583677 -4.001159 0.22965384 8.052227 -17.095737 5.030977 -33.81669 4.2519636 -0.41724676 0.39764765 -11.510019 7.753293 -3.4645936 13.235437 -16.416475 -12.922345 3.808909 5.507272 14.6782 0.67673504 2.0872345 2.7940047 11.44466 -5.213484 -2.6390665 -4.299945 6.5431514 -6.4949636 7.5280385 -5.4544373 -13.075428 15.375945 20.891497 8.7838335 4.099265 4.5028043 -14.930233 -1.287058 22.708504 -20.39552 0.35780838 -14.071218 4.104561 -19.636662 -6.7643294 -0.89220273 4.611179 -0.58222014 7.539629 7.417392 20.097301 -5.2642407 -7.6023746 -1.1901495 12.996172 17.251163 21.514505 -2.0917463 -0.9239906 -0.0178442 3.2222712 -6.768855 -18.952614 -8.474335 -8.639561 5.401654 22.507433 -2.2579827 6.2596235 3.4384408 15.306932 -3.1339505 28.521935 1.185698 14.561501 -3.2097933 5.365794 -19.376421 12.941089 4.102309 13.236938 13.473295	N(6)-[N(6)-(N(6)-{6-[(5-nitro-2-furoyl)amino]hexanoyl}lysyl)lysyl]lysyl-N(6)-[4-(indol-3-yl)butanoyl]lysinamide is a tetrapeptide that consists of [(N(6)-lysyl)-N(6)-lysyl]-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups. It is a tetrapeptide, a C-nitro compound, a member of furans and a member of indoles.
4369536	-2.9161122 5.1346183 -3.1880813 -5.17677 2.2999835 -5.70661 -7.284656 2.6742792 -3.2787924 -0.25204527 8.671753 -8.217677 2.5020528 10.697391 6.0162997 -1.3354851 4.4082575 1.067811 -13.701047 6.6127386 -5.476691 -5.4945145 1.7440636 -8.8531275 0.29622012 -0.6860198 -0.35522988 7.9574275 -3.0809085 -4.2023115 -0.17390794 -1.2183789 5.638657 7.7808065 0.873375 7.5834846 1.351001 3.2976208 2.2816117 -1.3269145 -1.7801545 1.2421131 -1.3752275 -7.6798186 0.18368177 -3.804829 9.791935 -5.725103 1.5262533 7.076798 7.4524875 0.01817587 5.5754395 5.7474184 -0.48622116 1.7901886 -4.9735823 -4.9059906 -5.8619404 -1.6679039 -2.7959824 -1.5116783 -0.59738636 3.976215 -1.8150487 -0.4402234 1.1937511 2.9098158 -3.3314066 6.2848926 3.3257391 2.1452804 -2.635906 -0.6128282 -3.3820174 -2.1446066 -7.0722 8.665951 10.461253 10.4703 0.6928441 -5.342968 0.3100546 1.4368984 0.5532091 -1.7012517 -0.7158135 -2.7141693 11.573451 -3.4590416 -3.3948932 -5.830704 -0.12601201 1.8956456 2.3645787 3.2106555 0.7034957 0.4547112 -5.5063586 1.571306 0.48656672 -6.804631 -8.786246 -3.5493863 5.935325 1.1930178 -0.33656234 -4.678227 0.48908204 2.1777804 -4.957199 -5.475042 -5.414315 -2.7524064 8.019562 -5.140144 3.4906855 1.2246649 1.369971 7.304419 4.915058 -2.6807005 -7.038816 -2.0133746 10.130209 -7.350753 8.246473 5.2722344 -2.5943093 3.4474735 5.727417 0.09305354 -11.325519 3.320815 11.276136 5.667668 -2.542959 -4.6673274 6.471692 9.042923 -3.1879914 -2.733054 -2.7168593 4.742259 9.841785 -9.868041 -3.5301836 2.3213596 -9.371439 2.3906398 9.869522 -3.0696769 -15.819162 3.7543895 -2.6243742 -0.24080789 8.033408 1.0056714 -0.60904515 -10.494118 -3.2469835 -0.30847245 -5.2062025 -2.668882 9.474561 -6.2045493 12.64049 6.41174 -4.2765656 -4.1845007 -1.9153095 0.27357423 7.982944 -2.820597 3.5524256 -3.794385 4.6989574 0.8370779 -4.385669 1.7686605 7.3521094 -1.8568265 -6.8833237 -2.7818642 6.1387053 -2.2033424 -8.3081045 4.9879227 -1.2760426 1.3793249 7.806682 -0.35687613 0.21007703 -1.7685506 -7.834308 -2.493584 4.1769686 -3.8432055 -0.5430876 -2.1345682 3.2969522 -11.035725 3.2550836 3.4153047 -1.9480872 2.0818086 -1.3744411 -1.0739071 7.3622336 2.6194458 -2.9554 10.177345 3.641189 0.9711721 7.2744865 2.3368495 -2.3899426 4.234081 -1.7655277 -2.143967 4.0095773 -10.462928 -7.6965284 -1.6463008 -8.435699 -0.37844437 8.458864 -6.3851357 2.5794585 -5.8355107 2.1741793 10.106373 1.8870544 -4.694288 -2.7307975 1.6839349 -0.9820527 0.70781946 1.9627719 -0.18437943 1.629347 -6.7527137 -4.4974284 0.2583099 -0.10597949 -3.7968943 6.5635643 0.07377207 -3.5912554 2.050127 3.0239804 5.7764935 5.6777825 -0.53825355 -5.6208572 -1.3917322 5.2222786 -6.219188 2.1830087 -7.7901483 -0.54512817 -5.306832 -8.41026 4.869395 -8.428732 -0.13468124 -0.9127687 2.1930177 2.603779 5.136525 3.4661653 -3.1113324 2.1645977 11.830995 11.7039585 -6.86174 4.4477763 6.141701 2.0392091 -0.7456459 -10.91993 -8.655899 -5.3919096 8.980667 6.603578 -4.176028 4.960305 -1.1351712 6.8224707 -2.028271 2.321835 1.8404001 7.535973 -4.070655 3.5635438 -5.150165 3.492621 1.2473471 1.378754 5.527974	5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)pyrazole-3-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)pyrazole-3-carboxylic acid with the amino group of ethylamine. It has a role as a Hsp90 inhibitor. It is a member of pyrazoles, a member of resorcinols, a member of monochlorobenzenes, a monomethoxybenzene and an aromatic amide.
62725	0.37542883 2.6708343 -1.9390366 -2.3187191 -0.10642235 -1.7625031 -2.083785 0.7122594 -1.7348437 1.5921543 1.0920318 -3.0091481 0.4070664 3.388007 0.7224193 -0.51809806 -0.6622046 -0.3031063 -2.7943861 1.6777494 -2.8979735 -0.9133598 -1.5923992 -1.7859288 -1.6825626 -0.026294604 -0.68793577 3.0268393 -0.97160596 -1.8542833 0.82245165 0.2120043 -0.3972851 1.6302055 1.7975638 1.3402287 0.5706788 0.30769375 -1.6067032 0.3013482 -0.21775247 -0.40820166 0.15773803 -0.37374812 -2.6293082 -1.482358 3.2520554 -2.1275513 0.62556005 0.15915164 1.7285901 0.5561163 2.115821 1.4272472 -0.3319366 -0.14351843 1.2090056 -1.3488307 -1.5691388 -2.305038 -0.94641006 -2.9267242 2.2371128 3.3510942 -1.7521851 0.7028405 0.4668272 0.61975074 -0.9234706 0.36015922 -0.544328 3.1313658 -3.6077778 -1.8187025 -1.7977931 -0.38766867 -3.1390274 1.859277 2.3420336 3.0428023 0.32805264 0.558668 0.80438435 1.6155094 -0.45452517 0.42352253 1.5285058 -0.12391679 4.1730914 -1.2618057 -3.3452733 -2.1935623 -0.86885697 0.16458978 -1.0791856 1.6749738 -0.5026714 1.650519 -1.2039704 0.48102987 0.28200233 -2.6139064 -1.3728771 -1.1016109 1.0754962 -0.26016104 -0.9598879 -0.6177691 -0.37935942 1.4767534 -1.0875603 -2.7754035 -3.7147067 -1.5462542 -0.00952518 -0.6512507 1.7694106 1.7124588 -0.055580765 2.709537 2.065303 -1.2246172 -1.3641753 1.8647653 2.3390403 -3.3142362 4.41923 1.9240223 0.85574937 1.0318813 3.8219564 -0.8476875 -3.7575421 1.4263998 2.7678084 -0.8509581 -0.65178245 -0.9425874 2.0204887 1.6453676 -2.14832 0.6022198 -0.6466659 1.6893919 2.4893322 -4.722571 -0.8709522 1.4364761 -4.449105 0.5530999 1.8729861 -2.1303103 -4.163658 1.83751 -0.30607307 -2.681031 0.34087446 1.4325874 1.5038153 -3.6295316 0.5302857 0.3318946 -3.1810086 -2.378555 -0.052027386 -1.7675369 3.6867266 1.2486387 0.82197857 -1.1083376 -1.1263419 0.26658013 2.2074656 0.44935265 -0.15572736 -2.7444975 1.4021426 1.0070945 -2.9295945 -2.4713452 2.5511093 0.22357222 -0.37489057 -1.3074368 3.080106 0.49118462 -2.1316123 2.4748244 -1.0583508 0.67195475 5.1337266 1.0396245 0.19024622 -1.9479176 -0.70636743 -2.2634532 -0.075375274 0.28021872 0.07717699 -0.5997051 1.8504138 -2.6736832 1.3070575 2.1334753 -0.28691906 1.1673465 0.6693349 -1.095317 2.8010423 0.7911187 1.1284188 1.3012245 0.8776148 2.1845355 0.46401012 2.337283 -0.61740315 1.3481736 -0.9331613 -0.8020888 0.5143671 -3.8384104 -1.4905579 -1.212775 -3.3693259 0.13940747 1.8815775 -0.8584783 -0.5315283 -0.6266702 0.68300784 2.732115 0.31722865 -2.1932101 1.4940547 0.5147646 -0.7629915 -0.05514732 1.2215494 0.10841644 -0.6839977 -1.3937815 -0.3350348 0.059924923 1.1935633 0.4532144 1.0767813 0.22949679 -1.5036833 -0.011870272 1.329277 1.9864796 0.83250153 -0.3205163 -1.6051811 -0.13931261 1.7204789 -0.31290027 -0.24279574 -0.9760775 -0.11684923 -0.44346964 -2.402485 2.2816768 -0.15626821 0.82014716 -0.2268336 0.7830682 0.57606804 1.7829597 -0.10453047 -0.6987614 0.98344946 2.0201921 3.985301 -2.5754209 2.238231 2.0733922 -1.8158036 -0.77120376 -2.3309054 -0.34402978 -1.3593026 2.469142 1.9380293 -0.67196244 0.73995656 -0.0076575726 0.30488557 -0.8685879 2.5651178 1.3236951 1.5108358 -2.6567018 -0.81235504 -3.3898509 -1.0403781 1.9655113 -0.55608064 0.0693487	2-isobutylthiazole is a 1,3-thiazole in which the hydrogen at position 2 has been replaced by an isobutyl group. A food flavour component with a green note that adds the characteristics of ripe tomatoes. Used in blackcurrent, papaya, melon, raspberry, and roast beef flavours, it also enhances the flavour of fresh lime. It has a role as a flavouring agent, a pheromone and a Maillard reaction product.
46931148	5.223803 10.2377405 -4.1455193 -24.180105 -10.186651 -9.257905 -8.730238 15.604125 -9.096741 22.142433 20.871405 -13.915182 16.762669 8.448717 9.848298 -21.538334 11.200457 3.4628482 -33.100746 -16.061848 -1.2532988 -15.748632 -13.301941 -25.196554 -13.209309 -1.6122473 7.3497744 43.731743 -15.500191 -18.568842 -6.1875424 -1.7088447 6.810911 6.3155646 27.524876 13.403788 -0.24805626 15.220401 -0.16776751 0.8590581 12.677525 -10.094444 -0.6741491 -21.35184 -23.678558 11.561405 1.8860828 4.124906 -5.231008 10.008155 23.583681 -11.001689 24.904688 24.43724 17.346134 -10.2558565 -8.809274 -9.379805 -6.1227136 -18.99001 15.270217 -18.186014 2.6976771 29.647497 -9.358967 10.9482765 8.71312 -10.512119 24.054972 -1.9873827 13.765663 12.325167 -32.263054 6.6475606 -9.179037 2.7167368 -19.752369 6.780539 11.76382 -13.37433 -16.761606 -1.5458324 -8.699925 9.813622 4.0212154 0.557509 6.8555145 -4.0452275 19.591593 -6.2324996 -3.8043735 10.680725 26.24164 2.2892237 -3.317094 -0.21009769 19.11552 -0.14231506 12.737609 -3.4187386 11.116932 0.35315993 -20.432629 -12.13999 -16.137566 11.305619 -2.0300167 -6.7329874 18.156662 15.104874 -12.770817 6.1472554 -30.275274 -3.7585504 -5.3798094 -8.330018 -13.120077 6.7106915 17.0624 31.944538 28.35391 3.337888 18.50833 12.014128 5.5883327 -43.826054 25.77811 27.051252 -3.47356 25.707855 17.338915 -6.381472 -25.806656 16.594408 25.801563 -6.071887 1.06608 9.012475 50.527092 24.23508 -18.151876 0.44508755 -4.5919275 20.286356 17.906607 -63.606117 -5.7537665 13.03992 -38.4238 5.828689 -13.773932 0.114209354 -42.881523 15.39338 11.775896 -4.335879 17.32966 35.37245 44.2539 -16.604502 -39.293095 12.548602 -9.455824 -25.480612 9.586641 -4.6614704 4.7332973 27.632069 -22.66104 7.6531997 13.400545 29.776857 -3.2476516 9.275332 -17.228579 -10.706514 34.325195 24.304743 -11.627114 -17.594568 -0.37555432 2.449873 -21.190058 -3.67551 22.47494 8.151576 -12.064867 1.8024416 2.0764744 6.940013 1.3153496 38.503315 12.075247 -10.341511 0.6164609 3.9607062 20.476805 1.6902117 3.6055477 12.583308 -7.163136 0.33120328 15.25894 16.827477 -1.8441244 -5.7028127 7.2047987 -9.440433 10.651921 4.5433745 -18.587952 9.297597 0.73626614 -25.463957 10.04627 -8.328114 8.389845 -2.5591712 26.393833 -4.6232777 -2.2308125 25.21355 -20.522444 13.031329 -35.43922 14.580873 -10.079776 6.504599 -2.3235729 7.4095783 2.600632 8.449732 -12.299335 -17.310368 10.382632 3.2726922 13.851839 -17.662073 -11.7779 -22.4055 -2.9297879 11.147105 1.004786 -12.892635 -3.0628297 10.571305 -0.382562 0.88417786 -8.507921 23.99034 9.269299 -3.043855 2.790429 3.1979797 5.3992405 -7.498183 14.946787 -18.428068 -9.205745 -8.501272 -3.6205592 -28.622513 -11.070448 -0.7331317 4.363468 18.097694 10.039912 8.851236 13.440165 -8.612251 -13.832515 -5.235471 15.101495 6.905142 3.1061578 22.23529 -0.8557224 -1.1368015 12.385614 1.025155 -25.86321 24.277615 -20.7503 -6.561283 19.115696 -4.9775624 -2.957732 -7.174852 28.096851 20.964241 25.367384 11.730802 14.474813 6.2541323 0.32458562 -16.156895 3.9944358 14.720264 8.702694 7.646638	Ditrans,polycis-dodecaprenyl diphosphate(3-) is an organophosphate oxoanion that is the trianion of ditrans,polycis-dodecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It derives from a ditrans,polycis-dodecaprenyl phosphate(2-). It is a conjugate base of a ditrans,polycis-dodecaprenyl diphosphate.
10721542	8.597802 6.425315 -0.44859052 -6.0563416 -11.141341 -10.235485 -6.885607 -1.2190787 -0.91324115 12.386346 16.438396 -7.5114713 3.8489714 12.750486 5.356318 -4.2117705 19.028498 -2.190199 -17.241734 6.7772017 -2.5582736 -14.619539 -6.6386456 -6.1253834 -13.562041 -0.5877253 5.996173 24.65428 -4.154652 -9.304986 0.9199469 1.031503 -1.5063651 10.571781 17.34404 5.4781747 1.8528558 4.0582504 -1.2166605 2.0383418 -1.0116773 6.4788146 10.701667 -7.738673 -2.8694866 -0.7474744 2.60478 -2.29191 -2.286069 4.674442 11.274868 -3.8675175 5.308348 4.244529 3.2118168 10.070034 -3.1146579 6.031072 -0.87027574 -4.8630843 8.992183 -8.334723 -2.357634 16.96737 -6.795262 -0.7299899 7.0508733 4.3992877 6.89727 -6.376525 -0.085202456 5.6029015 -15.033313 -0.36241144 1.5335554 -3.942281 -11.367393 13.610932 6.887583 8.654282 -7.5181465 -1.7733886 -1.1240208 13.306529 4.49485 -7.490836 -1.973809 -6.6483526 14.942795 -4.694975 2.5186038 -2.0772533 0.5516997 6.5016565 -2.1639755 6.6910615 2.3847098 4.043025 -4.918232 -2.700461 5.338125 -11.443986 -7.2337046 -1.6195483 2.6134832 7.2837925 -9.649308 -9.058477 -0.24683304 11.872066 -9.288973 1.4342815 -8.180346 -7.137625 6.5565004 -6.1579113 -3.1876166 4.9099116 7.2492514 12.670986 5.8907676 2.2591443 3.7565348 -2.7597535 10.210199 -18.730598 15.050431 8.963726 -5.4593863 12.256791 3.4572864 -0.41978398 -15.271461 5.924129 11.597545 1.9795421 1.8448966 4.5816 18.370487 12.538058 -7.7564178 -1.1778381 0.055725396 8.347367 8.180219 -21.169426 -10.295264 8.071435 -6.04332 -1.7831151 -7.7457776 -2.7376742 -13.74065 7.356732 7.929315 -2.8334324 1.7614024 8.632965 13.915001 -8.192438 -11.099879 7.9116354 -3.2747428 -7.9661717 -7.9782157 1.2685418 13.559198 11.978789 -11.34791 -3.6877835 2.7928798 16.767685 -0.15691161 5.314229 -5.3013635 -4.199614 7.4869123 12.984063 -5.277354 -0.49846417 1.2268322 0.2802358 -14.30423 0.40965796 3.9302979 -0.56392324 -11.2458 2.384529 0.6593485 2.424216 8.982639 8.929891 8.470385 -8.150727 9.3255205 5.490228 13.91783 -4.57885 4.8235254 5.2832894 2.4558086 2.569215 4.8101945 8.904159 -0.22494379 3.0152173 6.2964387 -2.9227989 7.997384 2.391017 1.300196 1.1144112 -1.892784 -7.9359207 6.418809 2.457595 -0.33781713 -5.412463 4.766887 5.289305 5.849759 0.69229615 -8.459991 2.186052 -6.0384154 -3.314598 -3.876203 6.332295 1.0153443 9.304176 2.483283 6.101898 2.3316495 -5.6171923 2.1169474 0.3731803 2.3365066 -4.395579 -7.955241 -14.8684 -5.3467045 3.0996695 -3.2514508 -2.1385703 -4.055357 1.8449719 -3.2012208 4.5860453 -7.117905 -1.6526667 3.5967674 5.5474715 -1.7446804 1.7844379 -0.7507651 3.5058959 6.3440666 -4.2063627 1.3865316 -0.35341686 -6.2338104 -1.5153635 -8.189563 -2.7700725 -6.2168546 0.43607438 7.3534503 1.4697635 8.26882 -4.318662 -1.1029514 -5.334362 -0.9815887 13.0373 4.205769 1.5026648 -3.715459 4.792397 -0.048155636 -4.946838 -18.59498 3.5695062 -5.207347 2.2903395 2.0883436 -3.889633 -8.547228 -0.9075225 13.2375965 8.281284 10.180755 -0.031680547 14.551688 -0.21855876 -6.642379 -16.19119 -0.16330281 0.40607062 5.1124983 7.9077215	Globostellatic acid C is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an acetate ester, an enone, an ether and an oxo monocarboxylic acid. It is a conjugate acid of a globostellatate C(1-).
11061531	3.2514923 11.911258 0.35080886 -2.146741 4.006351 -12.574245 -8.737659 7.228771 5.5530443 5.7462473 7.023957 -10.570162 -6.2590723 12.536623 4.064775 -1.5425872 5.402701 -1.6789745 -17.56287 8.234968 -9.890959 -5.1803756 -15.318227 -4.994359 -8.665221 0.43904915 -3.1261837 9.252078 0.4095922 -7.329891 3.9730062 2.2440171 3.2565155 5.518458 12.822699 -1.2915345 2.1062856 8.286798 2.6945193 -6.2661834 -8.716754 0.9037384 0.09455672 -0.837746 -6.14943 -0.85242593 4.4361567 -1.9094217 0.62958574 5.2024107 8.363467 -3.2876773 5.5484123 3.0660172 5.28528 -0.87736 -1.6790485 -0.42147842 -6.3592334 -5.4712367 3.2512608 -4.8745403 2.7008958 6.1474037 -4.6135597 -0.090930305 0.8509836 2.031966 1.7695712 0.9968188 -1.1409409 -0.010809496 -6.9470673 1.1583699 -0.50941527 1.2127578 -6.667457 12.318808 4.23842 4.297701 -4.1008644 -6.0713143 1.4264358 6.575509 0.7333195 -2.4546545 7.765757 1.0614114 9.749094 -8.713901 -2.9796128 -4.9270897 0.95783865 -2.37694 -5.649437 0.077792935 2.548871 -1.4944192 -0.98395544 -0.32692045 2.878336 -1.1646144 -9.569562 -0.18949674 5.6805553 0.4546345 4.0453506 -0.5864399 1.9766017 8.655428 -6.5461135 0.9427876 -1.1088483 -3.0581646 13.764324 -5.3461065 -2.4857938 1.6386513 11.818361 7.1749387 8.08314 -1.0955106 -15.185897 0.8169669 7.9807153 -11.050889 17.538998 6.895566 -3.094174 8.483397 1.3498851 2.281402 -12.000086 12.26198 17.542648 2.6796286 5.99572 -2.2347648 10.47938 10.247846 1.92545 -1.8180659 5.9393144 7.5495486 12.547244 -4.2946005 -6.341713 16.290178 -12.752837 0.71932334 9.578274 -0.24311075 -11.223861 -0.023019016 -3.9372048 2.881564 10.629596 8.513526 11.376311 -5.508235 -5.634338 -2.5188932 -13.988262 -3.7173486 1.4109883 -9.331803 21.466637 5.7651005 -4.1148825 -2.1750677 1.9440985 -0.986681 10.347433 -6.5229673 2.4988694 -1.140415 4.23695 0.87236655 2.2593472 3.6405659 -1.9249251 0.8078401 -1.6905658 -3.3991847 9.09593 -1.2649536 0.49449056 -3.0460875 -0.7013357 -3.289638 13.140253 -0.5050681 1.116928 -0.5224457 -3.7539499 3.2930555 -2.284371 -4.7051344 -0.39319855 -0.15107404 2.966709 -3.0783236 5.457524 8.703966 4.432703 4.24057 2.296238 -6.25146 4.4283786 8.359945 3.1286244 2.3217566 -1.2990551 6.454113 0.7503286 7.1326494 3.299675 2.1676276 -1.029942 -2.197676 1.7307832 -14.967285 -4.745869 -0.60052115 -5.1221085 -7.881993 -2.5426962 -5.278357 3.337628 -3.924461 -2.4671807 3.9213269 1.493897 1.3073745 -0.5939505 2.612432 6.2679777 1.4443182 -2.4126422 -3.2465014 1.2590938 -8.832553 -7.759815 0.2635229 3.2108757 -1.0435225 1.9690882 -3.7665398 -4.576135 -4.134359 7.357184 5.2150183 7.0488153 0.41442996 0.38333607 8.122108 -0.0494366 -13.3474655 -5.0410833 -5.0882645 -5.8293786 -2.5400627 -1.5637457 5.0732865 -1.1343036 -4.234097 -0.23527968 1.340439 1.659136 2.9379468 -0.3169818 4.096082 4.290286 -1.9366064 15.852837 0.5404739 1.4508374 -5.83643 -4.164953 1.958653 -0.33779982 -5.0758557 -2.328148 1.4985758 4.2348228 -9.756994 -2.4271247 -6.3443375 2.85394 -3.9884074 3.9862542 -3.175728 10.284101 -4.5697966 2.2357306 -9.160169 -2.7030704 1.079919 -1.4841676 3.2669623	N-(5'-adenylyl)morpholine is an organic phosphoramidate obtained by formal condensation of the phosphate group of AMP with the amino group of L-morpholine. It has a role as a Mycoplasma genitalium metabolite. It is a member of morpholines and an organic phosphoramidate. It derives from an adenosine 5'-monophosphate.
439368	0.019628853 0.61266935 -1.1495922 -0.21939403 -1.7135707 -1.0229807 -0.85641193 0.039948486 1.7263899 1.3697953 2.770824 -2.653507 -1.1415166 3.9233313 0.62986624 -0.4689129 4.157093 -0.36651263 -4.982255 1.1981744 0.35226196 -5.318641 -2.622305 0.44541922 -2.107437 -0.20289889 -0.7230745 3.9496353 0.6929631 -2.4165306 1.7460681 -0.97928625 0.25485292 2.032027 3.4054422 0.91853136 -1.0920085 1.3076135 -1.1165671 -0.69163764 -2.2664144 1.338793 2.7006238 -1.8547094 -0.56692964 -1.113009 0.45567876 -0.019272037 -0.068809494 2.0533 2.3302422 -1.6040285 2.0364735 0.9941578 0.48087725 2.7893791 -1.2669203 1.6613137 -0.6196699 0.011667576 1.9311503 -1.868412 -1.1619295 4.056784 -1.4852209 -0.56777245 2.822244 3.1029456 -0.049815208 -1.2705228 -1.7681 -0.75510734 -2.45147 -0.1977048 1.5226376 -0.9448736 -1.4215305 4.7827163 1.352448 1.8808943 -1.1889842 -0.7037171 0.5522529 2.9045243 0.35171357 -1.3830895 1.5161266 -2.3718493 3.8830924 -1.8390839 0.4542788 -0.22820634 -1.2605758 -0.30792993 -1.8709505 1.3973497 1.1836174 2.3334377 -1.1487736 -1.2620006 1.0302925 -3.530684 -2.704257 -0.63928276 3.2217975 1.675924 -0.9034895 -2.1037292 -0.2887889 1.9814167 -2.3166814 1.1959778 -0.11345515 -1.5874981 3.1333408 -1.8989496 -0.63006467 -0.51285326 2.526929 2.7718604 0.74460006 0.7804599 -1.4522936 -0.4906132 2.5295022 -4.3443847 3.1832564 1.0264392 -0.9689587 2.444114 -0.2409458 1.076319 -2.5506911 1.0169238 4.520317 2.0875425 1.8572637 0.6000821 3.234198 3.6176953 -0.69886404 -0.34506443 -0.6609974 1.0011455 1.6600131 -1.6317874 -2.4375412 1.6693457 -2.4068513 -2.2218757 -0.41915426 -0.38840777 -3.8361785 1.010933 0.8764283 -0.7056697 2.6883082 0.4625836 2.3314135 -2.499046 -1.640336 1.2474407 -1.3983916 -1.1084892 -1.126344 0.39110282 4.825732 2.1922193 -2.8169873 -2.485374 1.4506234 3.2309253 0.8525973 0.23227118 -2.310551 -1.3623902 0.28668708 2.1468089 -0.6602584 1.2604208 -2.2065232 0.5442377 -3.57852 -0.5017205 0.53000236 0.027156517 -1.7078955 1.3380316 1.0797539 -0.272805 2.1175766 0.84737504 0.531329 -0.6771761 1.5197134 -0.095688604 2.4494252 -0.26326478 0.38117814 0.84311473 -0.018811822 0.064178586 0.712471 3.606668 0.276438 0.8042678 1.953051 -0.266334 1.2205541 1.4607784 1.2531312 0.16599613 -0.6098243 -2.3405776 0.6486415 0.8274673 0.32548153 -0.25643194 -0.5403937 0.73088604 1.3397069 -2.4825015 -1.9279662 0.12295787 -0.6375936 -2.733151 0.014478541 0.19027308 0.6164505 0.044941984 0.41206166 0.8583118 1.1431102 -0.40660498 -0.16720623 0.5109077 0.6197184 -0.23560017 -1.6740781 -3.0586414 -1.7456429 -1.0525433 -3.130604 1.034227 -0.47408566 -1.2046149 0.40014505 1.1801269 -2.2602549 -2.2441664 1.3683376 0.9952208 -1.2810293 1.0672733 -0.5357008 2.186786 1.504823 -1.7250191 0.1056055 -0.2508933 -2.779413 -1.2388701 -1.3394094 1.0142014 -1.309326 -1.1566248 0.43613103 0.67368853 1.7492651 0.04067126 0.87317884 -1.5216361 -0.034054697 2.5718305 2.505733 -0.1075328 -0.08949903 1.9567761 -0.7921726 -0.6904717 -4.3412666 -1.2454472 -0.4717841 2.1091127 1.0748826 -1.7628782 -2.6747751 -0.06009414 3.3064222 1.1304765 1.7464491 -1.0312169 5.000082 1.3762751 -1.1607301 -5.0741267 0.900149 -1.5188055 -0.0694385 2.9106848	(R)-pantolactone is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 3 and two methyl groups at position 4 (the R-stereoisomer). It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (R)-pantoic acid.
12200	3.4475195 7.407716 2.4945843 -2.8258245 -0.06765215 -6.048364 -3.4590693 2.745384 1.2290304 2.2292163 7.404839 -2.5511742 -0.65089977 -0.7818593 -0.01963877 -1.1035709 -3.11264 -0.36511326 -5.3621306 2.478447 -5.1577873 -4.092037 -1.3985069 -2.9725683 -5.356852 -0.46876284 -0.52244145 2.3535383 -2.1459386 -2.5896876 -1.6867512 -2.804659 -1.4655168 2.3271058 2.2943192 3.9974082 -1.4932923 5.7328744 -0.28260434 1.6375033 -3.4504886 -2.4198852 -2.0105586 -0.31108773 -1.1929685 2.7680926 2.8474324 -0.71611977 -3.2742553 0.71996 6.1143465 -0.35153016 2.1167626 2.7562435 3.4670815 -1.6560398 2.6144464 1.4221649 -4.2791286 -0.9379182 2.601191 -2.6612303 1.6556909 1.0478566 1.9582889 1.3869864 4.9323573 0.15086874 1.9179091 0.18901049 1.0876706 -2.1858013 0.28333908 2.9119751 -2.133831 -2.294902 -1.3001844 2.4489324 5.236453 -0.05356899 -2.8448937 -4.98189 -1.6932799 0.47301614 2.3037894 -4.416073 -0.1543802 4.6482806 4.010086 1.696142 -0.54554313 -0.14970675 0.1188688 0.03919296 -2.3748932 1.948825 4.265837 -3.731698 0.854515 1.5743142 1.8523953 2.6654315 -1.135998 -1.8217735 -4.194486 -0.9566791 -0.4628267 -1.9082196 3.2678826 0.8188277 -5.8290095 -1.101856 -1.2751317 1.3266622 1.8159758 1.0592836 -7.8291945 -1.1187826 2.1934073 1.256299 5.401257 0.27935153 -5.0974126 -5.9827633 3.368913 -3.7531068 4.075922 5.215108 -2.0023897 1.2516552 -1.9883988 -4.449631 -2.4947588 3.0512922 0.33652934 1.4743801 2.3697565 -3.8681748 5.9788027 -0.27783456 1.7386806 -1.8849818 -1.0721104 2.9095182 7.5165176 -3.4026554 0.6051836 8.562714 -0.2426894 -0.5021399 1.8137112 -0.31168467 -1.4814022 -2.8366706 1.2229011 3.3248851 3.1100411 3.8639188 2.4270566 2.1220033 -4.585219 0.65689784 -3.9017582 -0.34005326 2.6722012 -1.7973949 5.408182 2.8716116 -5.803119 -1.1430902 4.772045 4.4179645 1.8553635 -4.5257034 2.3787358 0.4177263 10.351749 4.2729464 -2.1788414 -1.6261916 -1.3023525 0.6423268 -4.7185054 -0.5634885 -0.54275584 3.230117 -1.9173009 2.240498 2.7288115 1.0359633 1.5822608 6.282008 -0.94644696 -0.7326702 -5.039506 0.42190152 1.9589446 0.3418163 -1.2185022 -0.25980473 -5.9614472 -1.0069785 3.284772 4.1468215 1.8523693 -1.6760427 0.81462723 -1.0032628 1.2475884 3.940351 -2.5083323 -0.059440866 -1.8511877 1.4121089 -1.3381994 -1.8959799 -0.4826064 -0.7147163 2.263301 -0.6475278 0.15314013 0.6219988 -1.3623091 0.48164833 -3.4960098 -3.0501032 4.8867817 -1.6907203 0.2671582 -1.5107524 0.486077 4.9701395 0.7579355 0.079055 2.8600204 -0.5927583 0.4884399 1.3779745 -1.2325113 -0.28098494 2.995497 -1.8433583 -0.5675427 -0.6100815 4.546711 0.14656638 2.64666 0.08010702 -2.774369 3.6892421 0.101733714 4.561985 4.381294 -1.8526919 -3.5745723 -3.0103557 2.8250544 -5.4685087 0.35984552 -2.5796092 3.9209814 -1.4807038 2.9732702 -0.4931294 1.2386502 -2.2394445 -0.25584984 1.1590645 4.1929092 0.07331371 2.0931895 1.5113261 2.9181962 2.7140028 8.05724 2.3897624 3.5189803 -3.6849353 3.306776 0.33815134 -2.2427707 -1.7140349 -3.019832 0.6103272 6.427936 -0.86381656 -0.070927694 -0.9900772 1.4549216 0.96078444 6.9748464 1.6340309 4.2433844 -4.8638544 5.5099087 -1.9565904 -2.4489295 -0.35099572 2.8293614 1.614839	1,3-dinitroglycerol is a dinitroglycerol that is glycerol in which both of the primary hydroxy groups have been converted to the corresponding nitrate estes. It has a role as a vasodilator agent. It is a dinitroglycerol and a secondary alcohol.
136661907	-8.4155245 5.680378 -11.848716 -6.380538 3.0241983 -24.955517 -19.224974 8.089266 -10.534951 12.578584 23.565706 -25.052542 1.2883353 19.459328 19.66399 -5.907024 7.309164 -1.934042 -34.335224 11.938586 -19.144102 -8.430695 6.0153036 -14.836666 5.618796 -5.7547746 -1.6095577 18.668236 -17.071287 -14.526507 -9.115111 -3.5146074 6.304014 14.079465 -7.296052 14.550947 -2.0365202 8.913632 2.978253 0.4089329 -7.0363555 5.3874164 -0.9198329 -7.6471 -1.9681319 -5.683681 28.2201 -17.538416 -9.386708 15.593996 17.041164 5.0586762 13.450729 12.972807 -1.8238567 4.1532364 -21.04869 -5.121802 -15.048272 -4.468261 6.4558277 -1.2405815 -4.0202365 -3.6098328 -9.989443 4.1470037 6.083419 7.066792 -3.3998067 9.304428 10.324411 -3.3885598 -6.2648883 3.5457404 -11.754953 -9.430805 -17.910439 17.426266 27.84062 28.387518 6.5186014 -17.01543 -7.376099 5.4057717 -3.9362154 -2.493025 -6.63318 0.9826914 22.039543 -3.1834059 -2.683378 -15.809628 -13.352475 5.5609984 5.1249237 7.2728906 15.57873 -8.036212 -17.003094 7.9142694 -14.68001 -7.9710264 -20.178293 -1.1315233 12.159634 -2.7781959 -1.061307 -18.500156 8.024339 3.9087229 -27.439081 -1.7232804 -8.518486 -6.9806137 18.037994 -4.2243896 9.975785 0.86707455 -2.3483722 24.525764 11.763273 -9.808365 -14.160552 -14.674002 26.546291 -10.336962 15.365316 15.54248 -0.42027086 9.357858 11.969327 -1.3460773 -15.291595 4.8630023 12.261645 2.8169985 -2.8324618 -23.427597 3.5987058 16.874243 -14.201666 -7.043228 -1.3676021 5.611415 32.287067 -9.663605 -11.439639 7.020003 -16.629698 -1.3438101 28.577272 -18.6345 -22.396767 -1.9080741 -4.19574 1.0696399 11.055569 -2.5532472 -0.40820086 -12.926412 -2.150141 -2.8818898 -15.729879 0.09001097 22.32816 -13.066589 24.072153 8.94119 -12.3807745 -16.036947 5.4448133 -0.5185298 18.105055 -4.2360144 9.624541 -3.2432077 19.5667 6.032474 -16.469547 -1.3336351 18.515383 6.994781 -14.314801 -5.672024 9.721237 5.4000206 -18.709747 11.308113 -2.915572 1.3113052 25.20961 -1.0044869 6.0800114 0.5567322 -20.47385 -10.183231 12.667574 -0.24364382 -5.2665305 -11.139095 -0.45977175 -38.34315 12.207573 11.74804 2.662695 8.443078 1.0042298 -3.2849953 22.46903 13.862208 -14.125119 24.436747 1.8670133 8.946704 15.795552 4.8577895 -3.7290356 9.3226185 -7.501644 -8.533681 1.775866 -26.173708 -20.513258 -8.134503 -14.587991 -1.7515924 24.626192 -6.9218917 9.509764 -9.903471 6.7364388 31.72971 2.20445 -4.058802 -9.938476 4.363187 -6.5346103 1.0058334 3.5855563 -5.8984237 6.584977 -19.261303 -8.435963 1.1124735 -4.994554 -2.3353179 20.999573 -4.680222 -8.785749 9.863431 0.8203855 19.452034 17.693388 -1.618579 -22.44855 0.41353354 7.398787 -10.209835 7.0412645 -16.846804 3.552073 -14.560594 -7.717922 14.221274 -20.395418 -2.5083542 -7.7809677 11.549516 0.98105085 16.720573 7.058974 -8.54557 3.5793235 35.319485 31.023888 -15.564933 12.412526 16.535255 11.342034 -2.2897387 -26.179878 -24.806274 -14.730318 21.397232 25.118992 -16.610683 20.976948 -4.671811 16.913929 -0.025126696 12.327431 -3.2734134 21.672462 -7.2777166 5.1487994 -10.300202 1.6414523 5.9548025 11.8507185 10.369465	Benzo scarlet 4BNS(3-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of benzo scarlet 4BNS free acid. It is a conjugate base of a benzo scarlet 4BNS free acid.
5911	3.51083 5.4254556 -2.4093225 -2.8603523 0.4385455 -1.5272671 -8.064522 0.50484574 -4.005657 2.3553166 4.123683 -2.935229 -0.6524026 6.3209867 0.26492965 0.10585436 3.7047408 1.1916339 -1.0492549 3.3807487 -2.0196507 3.1365612 -4.1477203 -4.455876 -0.07943613 -1.3354707 -1.8009114 7.1723437 -2.4609554 -1.4575025 -0.022748888 -0.5150501 -0.92342424 2.0131257 0.50576884 -0.24592867 1.9910508 1.7752177 -0.68867433 -3.269477 -3.3993843 0.8130563 3.54203 0.17244947 -1.7928927 -3.090042 5.0138783 -5.840242 -0.08178319 -1.6216626 3.391446 -1.4500844 1.9887288 -1.3002104 -2.420535 0.37294737 -2.3754506 0.046102047 -3.4247189 -0.19171993 3.371964 -1.2312535 -2.0668147 5.3542595 1.1614373 2.5884068 -2.8169518 -1.7388608 -0.7285612 2.3135703 -1.543174 0.7732092 -0.69201595 -0.5302451 0.88941175 -1.4297842 -2.0329995 5.7481313 5.116361 3.5645823 0.6833059 -1.7691894 0.47888702 2.4946702 -1.6166044 -3.1752062 1.8966101 -2.193204 9.631967 -2.913619 -1.3841405 -4.2469454 -1.6633009 1.4004076 -3.8938053 2.7988348 -1.9484348 -0.23415914 -2.8194604 1.7965331 -0.6949092 -4.306101 -3.7858465 -0.07032348 -0.090734184 3.2300541 -1.7571859 -5.0754657 -0.00090812147 3.038701 -1.4997944 -0.34308517 -1.3784993 -0.98395157 4.5463395 -2.0935688 -1.2164402 1.1721481 1.5693442 2.2779055 0.058355357 -1.0789206 -1.4591427 -0.0899615 5.87137 -6.500948 4.96797 2.6166003 1.8614876 3.5020852 1.0649333 -1.874197 -6.170509 3.4025586 3.1247432 2.1580272 1.1798054 -0.9672272 -0.8276499 2.011661 -2.5244646 1.1036116 1.8578984 0.91161126 3.8958886 -2.0563219 -1.8721546 3.8405209 -3.274617 1.2645452 3.2003767 -4.692999 -3.4947388 -0.3707555 -0.54560393 -0.77278966 -1.4424003 0.41638404 2.6007638 -3.1926293 -1.6129699 -0.61574 -6.814079 -2.0177147 -1.1413624 -1.7709987 7.164368 2.980151 -2.0023072 -2.0292542 0.5669827 -1.1040909 4.187726 1.5379214 1.422894 -0.39957538 0.5703527 2.1386957 -4.9960136 1.7738795 2.9021935 3.6125467 -3.2749496 -2.587905 2.4998367 0.6643596 -3.494884 2.7621338 -1.8089387 2.3977714 6.3718987 -0.6323408 1.8388824 -1.5588768 -4.0016108 -2.4880612 1.2180098 0.054998193 0.69516146 2.285778 3.4729116 -5.143712 2.2512944 3.050865 2.5673196 2.1443954 1.9994338 -1.3564267 2.2511075 4.862999 -0.8901128 0.78274655 -0.02412185 1.3710753 1.7219576 0.99016553 0.28901002 -2.3654103 -1.6515244 -0.20712343 4.7492833 -5.973584 -3.4053557 -4.4457593 -3.8150887 -3.6189578 3.039896 -3.235014 1.2117265 0.07385657 2.3808212 3.8172407 3.8430657 -1.131572 1.1740007 2.692741 -2.2283852 1.24747 -0.51611924 -0.57858276 -0.8249211 -5.696274 -4.275108 -0.08458333 -4.7078986 -0.9513563 3.2250302 1.9962558 -3.4280128 0.4216466 1.79059 6.4909253 4.5806103 -3.2327647 -2.8232055 2.240614 4.094962 -3.39304 0.15899962 -4.8562484 -2.4832509 1.0198995 -3.7261686 1.0934277 -4.1268325 -2.2612495 -4.361514 -0.4516494 2.0373504 4.238794 0.595815 -2.7622209 2.4575336 6.2416844 6.050834 -5.9508486 -1.2920443 0.7784151 -4.5726547 -2.8433943 -7.429554 -3.8219066 -6.03336 2.7495475 0.8263217 -1.5429559 3.1966538 -2.2257693 0.6330189 -1.4684772 1.3233771 0.00057873875 5.682281 -1.4214209 2.460395 -5.9326954 -0.085843965 0.05415217 -0.7578552 3.005456	1,1-dimethyl-4-phenylpiperazinium iodide is a N-arylpiperazine, a quaternary ammonium salt, a piperazinium salt and an organic iodide salt. It has a role as a nicotinic acetylcholine receptor agonist.
119184	-0.67037946 5.319519 -0.98164344 0.57991517 1.1208674 -9.132377 -4.7584968 1.9692225 4.0161 3.6555395 2.596751 -6.0429897 -2.8914547 6.4069605 0.19214922 -2.6848881 3.181514 -1.1152662 -13.635359 5.09732 -1.8501884 -3.358195 -5.983754 -2.7125018 -3.9476235 0.5702732 -2.014159 3.87866 -0.20706826 -5.853367 1.0958369 0.18515879 1.5704129 4.415329 7.985333 -0.7375072 -0.13767952 2.7375703 2.361062 -3.855526 -3.0890775 2.422637 -0.38290727 -0.43412143 -4.8672376 -1.3863529 1.7173145 1.8633367 -0.5844361 4.8342695 5.7229676 -0.4901192 2.8399713 2.309019 2.2543674 -0.81886923 -1.646703 -1.7034104 -2.4740584 -2.704685 0.8050858 -2.7757096 1.7534727 2.516378 -3.3292851 0.18793213 1.4709178 2.4757545 -0.51553583 -0.108512744 1.2306689 2.6670191 -5.1691365 1.2687806 -3.1514788 -0.23603517 -5.665837 5.7059813 1.5657998 3.3575468 -1.8327637 -4.6189756 -0.5139551 4.400592 -0.6711346 -1.120419 5.0314956 2.239051 4.778428 -3.3613644 -1.4528749 -4.633908 0.29339588 0.7010821 -0.9394225 -1.2846053 2.8844728 -0.3840297 -1.5575956 -0.29844943 1.8263956 0.317411 -6.053845 0.25626987 3.361215 1.1121081 3.3853881 0.6648161 -0.19387107 5.0575523 -3.6540399 -0.6330774 -0.94216764 -3.3103373 8.160688 -2.8252099 -0.22866352 1.3644266 5.6087017 4.962811 5.338067 -2.61022 -7.15538 -1.1739612 4.786401 -5.6978626 9.685007 4.6663246 -2.3894114 6.104405 1.9339186 0.8598771 -6.359459 6.0466523 11.156723 1.0967747 2.8143253 -0.061776005 6.202293 6.3201737 -0.39812064 -0.8057713 4.4759283 2.7633505 11.08251 -2.1429183 -5.200089 9.454221 -7.535284 1.0206931 6.4782305 -1.1806073 -7.6473293 0.56174266 -1.0220298 3.5201478 7.0579176 5.195757 5.698204 -3.9698975 -3.991897 -2.1900258 -6.386933 -2.1199791 1.8612243 -4.9337497 15.289832 4.1755567 -2.6595201 -1.2452885 1.4154537 -0.024839088 6.4971128 -3.878143 1.8918593 -1.6775036 6.1918383 0.91169184 -0.16786745 1.7504523 -1.8086393 0.22811551 -1.831036 -2.5499816 3.6032565 -1.7052021 -1.0816021 -2.7335575 2.0181541 -2.4771898 8.223087 -0.45934546 -0.44500592 0.7102034 -2.2715607 3.6855712 0.30141497 -1.2241666 1.0901755 -0.38634774 1.407742 -3.765694 2.721222 4.6497183 3.158775 0.34705672 0.2600092 -3.92406 3.2183883 2.1636178 0.83155614 3.5457232 -0.6886238 2.8901486 0.77949923 5.461994 0.114420965 4.7579517 1.2288492 -2.8045156 0.4934895 -9.274168 -2.254683 1.0280167 -4.5955477 -2.735889 -3.4322436 -3.333717 2.0244448 -0.8963548 1.2249522 4.5297456 0.55990654 2.2725658 -3.185843 0.39120758 4.410216 1.0028476 -2.433298 -2.8641012 1.996855 -5.904369 -3.629746 -0.08869536 1.4206002 -0.35045707 2.635033 -3.3250613 -2.3519254 -0.22328462 3.7505748 3.8226976 2.5678446 2.1136663 2.274116 5.485082 0.4253947 -8.356053 -2.916642 -1.6975586 -3.212983 -1.238498 -1.9516736 1.3557451 0.23735987 -3.2657344 2.7644496 2.4930093 2.211921 0.374022 0.53920597 1.7403848 2.1683068 2.6876779 9.80291 3.6525652 3.51541 -1.1101364 0.38028973 1.2808832 -0.08733955 -5.108769 -2.4385777 0.5296689 4.001776 -4.1797028 -2.4224179 -3.9928308 3.383165 0.7203915 1.7667843 -1.2776555 9.498932 -2.3367712 1.8916337 -6.8207884 -0.7302217 0.4833795 1.5247444 2.6956503	CNDAC is a pyrimidine 2'-deoxyribonucleoside that is 2'-deoxycytidine having a cyano group in the 2'-position. It is the active metabolite of the anti-cancer drug, sapacitabine which is currently in clinical development for the treatment of hematologic malignancies and solid tumors. It has a role as an antineoplastic agent, a drug metabolite and a DNA synthesis inhibitor. It is a pyrimidine 2'-deoxyribonucleoside and a nitrile.
1052	-0.75104713 2.7112985 -0.69211733 -2.3307955 0.86227137 -1.4194832 -3.358664 2.646598 0.43749738 1.1281272 2.2911294 -3.941773 0.5698068 6.8872232 1.6058846 -1.0639472 2.9410117 -0.35021493 -7.5846586 1.9091599 -2.2463627 -3.1213841 -1.6285453 -3.5784495 -0.79636765 0.559899 0.26229697 5.061203 -1.8586915 -1.275246 0.8072201 -0.011269689 2.7028074 2.2647777 1.9010807 2.5402842 0.35111853 2.589629 -0.15823612 -0.7110455 -1.106099 -1.0095989 -0.24650332 -3.082556 -2.1775267 -0.017685639 3.0683138 -0.5941947 1.3139786 3.4461002 1.0157887 -1.2000495 2.0985537 2.3609414 0.049740598 -0.041283436 -0.81721264 -2.4720025 -2.6938782 -2.3315904 -2.09231 -1.7864325 1.7056409 1.8201343 -0.8863627 -0.17620486 -0.523432 1.8518167 -1.2103851 1.8996899 0.5977313 0.24107194 -2.3878834 -1.3150182 -1.3528624 -0.34896317 -2.3274739 4.10216 3.9414413 3.4991949 -0.43927607 -1.5605572 0.7679522 0.55830204 -0.20745084 0.6328599 1.9828078 0.10234088 4.9943376 -2.0320797 -2.4172328 -0.7356023 0.34016967 -1.0225776 -0.04832674 1.2331097 0.6556663 1.7052829 -1.9065739 0.72403896 1.0630767 -2.5801833 -3.8893683 -1.257872 1.6689452 -0.1705206 1.8020669 -0.04127133 1.2489439 -0.12286608 -1.8758625 -0.23602548 -1.9455287 -2.642609 3.1841514 -3.2238452 1.8247454 -0.036059126 1.4514822 4.597858 2.7053385 0.5836093 -4.799292 -0.65851486 2.3355608 -3.583516 4.245815 1.061135 -0.24385798 2.6393123 3.5560598 0.7737527 -4.3988104 1.8532692 6.3077316 2.1238492 0.044630572 -1.1184777 6.107424 5.1905036 -2.6147113 -0.4723674 -0.92616737 2.9691741 4.209995 -5.755393 -2.0597682 3.0311224 -6.207023 1.374893 4.1560555 -0.1302614 -7.319589 0.5658678 -2.4413586 0.7049301 5.175869 2.7087126 2.1596053 -3.649147 -2.2750094 0.8364388 -2.927938 -2.9676058 2.9320009 -3.0191793 5.7074747 2.320335 0.21602708 -0.2852645 -0.346843 0.033831798 4.2643003 -1.9071394 0.18718025 -1.3862351 2.8039184 1.3156927 -1.6273875 -0.6154265 2.2528188 -1.5333931 -2.1911585 -2.4482634 3.7160351 -1.4589285 -1.0467474 1.638562 0.2914372 0.4251932 4.614117 1.9912055 -0.7249518 -0.29682404 -2.2786756 0.061231002 -1.8015932 -2.0528677 -0.0887136 -1.3187531 0.7773484 -4.2835917 2.0045555 2.098614 -0.8902858 0.8909601 0.05545685 -0.5519931 3.8387856 2.3603811 -0.38394734 3.929341 1.4673084 0.90022504 0.6385031 0.63521385 -0.38874704 3.093612 0.5002732 -1.3100146 -0.06568223 -3.7000105 -3.081709 1.7599465 -4.5088434 -1.7021632 2.8597806 -2.6335027 0.86521316 -3.423348 -0.15050815 2.997618 -0.33316627 -1.6421378 -0.37166223 1.3237652 0.5756545 -0.25063357 1.4777861 0.3553826 0.48431623 -2.5521557 -1.8051307 -0.3561395 2.4725711 -0.3373297 1.9820474 0.9050162 0.30148497 0.9236946 0.83614725 1.9396518 1.4601879 0.04826495 -1.7424549 -1.4724826 1.5974715 -5.0776224 0.36421308 -2.6110435 -0.2625758 -3.2910857 -1.95957 2.136091 -1.4456651 0.19030073 0.84632945 1.1445619 0.060397953 1.7687771 0.8313526 1.3766062 1.4460099 3.1927779 4.931023 -1.5490762 1.7469623 1.150404 0.8135437 0.14137563 -2.498781 -3.2518928 -2.638691 1.4485083 3.5932257 -3.942249 1.7439922 0.6644694 2.2168014 -0.71738476 1.8003025 0.65387833 3.5242972 -1.0669076 0.75786865 -3.3399477 1.0594188 1.2939484 0.37757972 1.6581727	Pyridoxamine is a monohydroxypyridine that is pyridine substituted by a hydroxy group at position 3, an aminomethyl group at position 4, a hydroxymethyl group at position 5 and a methyl group at position 2. The 4-aminomethyl form of vitamin B6, it is used (in the form of the hydrochloride salt) for treatment of diabetic nephropathy. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a plant metabolite, a mouse metabolite, an iron chelator and a nephroprotective agent. It is a hydroxymethylpyridine, a monohydroxypyridine, an aminoalkylpyridine and a vitamin B6. It is a conjugate base of a pyridoxaminium(1+).
91666413	2.1768062 9.358724 1.4170798 -6.134069 -2.883471 -7.8498864 -7.451107 3.0237396 -6.2792654 8.339528 9.353938 -7.0708814 2.5002441 4.3349996 2.3342707 -4.268238 4.9902005 5.4812374 -13.834692 3.0414753 -4.163782 -5.0284166 -1.355134 -8.836301 -3.1730258 3.9235318 1.702302 11.780271 -3.6912975 -7.95823 -0.0045116134 -6.2650337 -3.1563094 5.5373325 12.665706 6.650476 -2.4015875 9.481752 0.01058881 3.4178486 0.025756627 -6.5368476 1.6456852 -4.9230824 -7.9539022 0.70506096 -0.24719837 2.9048424 -2.4215305 6.6666903 9.231842 3.5739694 7.6691513 4.5002475 2.0076923 -4.7338185 -0.85524905 -1.3007836 -0.52020895 -4.3812494 0.85477483 -7.9210715 -1.2040374 9.860338 1.5395573 1.6447365 2.8417833 1.3182673 4.0883904 -5.3684964 2.8384967 1.7829993 -5.438826 1.792134 -1.7533733 -0.4086619 -3.9704974 10.080729 3.6579792 4.112556 -4.4542556 -1.1525371 1.8836334 8.246955 3.0544448 -0.78099865 1.8323653 0.7590544 12.762453 -8.04144 3.3998842 2.5328536 6.196702 -1.7821403 -1.6089737 0.5934192 0.10331164 0.9888021 0.46540868 1.447576 3.0365343 -0.20919478 -7.819305 -2.1444545 -4.010122 3.9307792 0.34278384 0.19937882 2.7677557 6.3699846 -5.745417 -0.26176137 -9.626756 -4.978828 1.5610448 0.6530554 -5.5945244 4.790365 6.5853558 8.662997 11.270287 0.38900816 -1.7027661 -0.8719403 7.750861 -17.149328 11.171218 12.03878 -2.957142 9.46667 10.90376 -3.64288 -6.167035 3.9473379 11.183455 -1.4622334 3.0209987 2.4992547 12.390302 6.3936567 -5.1858416 -0.02960223 1.8969305 5.9299803 11.857519 -13.09571 -4.687933 9.241707 -8.428442 -0.28487533 2.2480083 -2.698555 -12.672148 2.5150144 -2.4035587 0.14097667 4.5534034 8.600805 13.904254 -4.422474 -10.495794 4.5568857 -3.590837 -6.550032 8.121552 -0.8038563 7.899404 8.330265 -6.3813276 5.811111 2.471139 8.680796 0.4804313 1.938101 -1.6368119 0.5437244 11.50598 4.6813927 -7.28694 -4.608095 1.7234261 1.968686 -7.5854144 -0.58064926 5.7061095 1.3130188 -5.0626397 1.8577719 3.7199163 5.426395 3.9861226 12.237129 0.886539 -0.6198714 0.68383163 3.4765313 7.5415397 4.484653 4.61319 3.3550708 -1.4079216 -2.7037683 3.2445655 3.5276718 3.4594228 -2.8807435 0.98706293 -5.755308 2.6520486 0.20769681 -3.1632593 4.088936 5.7890453 -7.723384 2.1594875 -2.1957662 -2.3850596 -3.968113 7.2477646 -5.2871757 -2.0684795 5.1003222 -5.4413342 6.061988 -15.179602 1.5997047 -5.309554 -0.32684097 -3.7977502 2.9513137 5.659651 4.298605 0.35012203 -6.3400416 1.913208 -0.7420242 10.234113 -2.6727712 -7.346152 -6.837673 -3.8397727 -4.085412 -0.5096177 -2.804224 1.2391083 2.9983284 -0.45923465 -0.67176497 -5.5638437 7.0418396 8.61978 2.6925128 -1.7297602 1.2197436 5.1416693 -4.7107115 10.119309 -5.6604 -6.8312535 -4.3626394 1.2534685 -6.760058 -2.7487035 -1.9165355 1.0626574 0.99122226 5.2909427 -3.4234788 6.941008 -1.9388866 -3.8582737 -2.0890741 -0.85070634 3.192392 3.0860825 11.973376 -0.7383841 -0.7710898 6.4193034 -5.033919 -8.212125 3.1462402 -3.3479166 1.5255288 8.857402 3.7781394 -0.5075024 -3.0805948 8.244837 6.8031225 3.9186387 1.9850267 8.243837 -1.8666834 4.1244745 -6.385626 4.862853 -0.12985931 1.721097 5.15494	15-deoxy-Delta(12,14)-prostaglandin J2-2-glyceryl ester is a 2-monoglyceride resulting from the condensation of the carboxy group of 15-deoxy-Delta(12,14)-prostaglandin J2 with the hydroxy group at position 2 of glycerol. It is a prostaglandins J and a 2-monoglyceride. It derives from a 15-deoxy-Delta(12,14)-prostaglandin J2.
150996	-0.6102438 0.82668525 -0.81495017 -1.8664099 -2.7278168 -2.9361632 0.43941295 0.68961275 -0.80457264 0.6215353 1.4351289 -2.5439026 0.52336043 -0.43814948 -0.5461085 -0.8855698 -0.10140905 -0.92124665 -3.0662723 1.1404312 -1.8251972 -2.4784102 -1.000024 -2.2738774 -1.4948483 -0.4591013 0.98793876 2.3534503 -1.0854712 -2.2090569 -0.19759883 -1.4207926 -0.005008705 2.2706795 1.5699427 2.2477212 -0.37315455 1.373721 0.21016222 2.8736029 -0.61447656 1.283424 -0.29641846 -0.9789661 -2.2176232 0.13349928 0.5932359 0.5283825 -0.6135486 1.9396305 2.4822073 0.31508785 -0.019473642 1.7183518 1.9162818 0.58197623 0.67058754 0.17590448 0.013940185 -1.1284293 -0.15412134 -1.8259348 1.3415436 2.8743865 -2.8955276 1.7567194 2.3387663 0.8406849 0.62687063 0.5477975 1.1516854 2.5736055 -2.9681966 -0.63192546 -1.0203195 -1.2743838 -2.479646 0.086446315 0.47263125 1.971762 -2.1166084 -0.8234953 -0.9031216 2.2105966 1.4837284 -2.397652 -0.91260993 0.63646644 2.229588 0.31847316 -0.98230445 -0.32387626 -0.14859286 2.400235 -0.890048 1.7012476 0.9494244 -0.23123437 -1.6035104 -0.79963285 1.1832354 -0.80565524 -1.4641201 -1.3854457 -0.9883402 -0.86452746 -2.4174142 -0.1282968 -0.82379895 1.1150281 -0.3464159 -1.8849628 -2.3279376 -0.014863923 -0.15781504 -0.67570674 0.70553666 2.1099193 0.6512457 1.9631145 -0.094090134 0.6734144 -0.2626777 -0.3680827 -0.08838235 -1.6980041 3.5520437 2.95758 -0.6112605 0.28957075 2.561148 0.81579167 -3.4330037 1.5349102 2.0072203 0.1426334 -0.55521446 0.9835395 5.228232 0.72470605 -1.2020149 -0.4180581 -1.1819389 1.8101733 2.8769145 -4.7908607 -1.2225008 1.0330423 -0.61795413 0.32699007 -0.8933229 -1.0064173 -3.0776594 1.137722 1.7175088 -0.43217978 2.164154 1.297563 1.9884803 -0.9586781 -2.9673202 0.6560844 -0.040719062 -2.3873026 -0.9460792 -1.7764343 3.0568068 2.0291367 -2.4106042 -0.027627818 -0.3580243 2.5048018 0.74721557 1.40905 -0.9722307 -1.2534223 3.4858203 3.7797947 -2.2068093 -3.2657673 1.4461969 -0.82441044 -2.8454278 1.3460085 1.2082512 0.8777521 -2.2463071 1.0251772 0.7134651 1.1806942 2.3768904 2.5178733 1.9766843 -1.8244804 0.13495545 -0.41893584 2.2020187 0.9878952 0.40668905 -0.24213636 -2.0804052 0.27324867 0.52480143 2.4230385 -1.190955 -0.40404993 1.7650862 0.3430819 1.7443882 1.3098019 0.7984661 -0.7396983 -0.30148003 -0.4185725 1.6942871 0.6957671 -1.8172816 -0.5491202 2.0125172 0.37954736 -0.5146121 1.9955934 -2.2528112 1.3166422 -3.0419688 0.8516378 -1.1210504 2.2466471 -2.1537514 1.8319681 1.0060425 1.8716335 -2.339983 -1.2300427 1.3968283 0.43685052 0.45480108 -0.75976586 -1.364693 -0.9942543 -0.3110652 1.6257651 0.19399893 -0.07634783 0.14256293 -1.610729 -0.3537067 0.11380261 -1.9750109 -0.58115405 2.1697817 0.7545003 -0.7613387 0.9927952 -0.8311746 -0.3461116 1.1073171 -0.2007762 0.6346148 0.6445603 0.034801736 -1.9080603 -0.7513497 -0.43164763 -0.6012458 1.1622689 1.4918164 0.27915972 1.3232118 -1.8801389 -0.25796658 -0.72775155 0.75430566 2.1729357 1.6323118 -0.34318548 -0.47750795 -0.19701096 -0.6647052 -0.5976023 -2.8953109 0.97484314 0.22728705 0.49809337 1.7363133 -0.7755375 -0.09265149 0.5631288 1.361389 0.5137853 3.7898393 -0.8887874 1.8296288 -2.414641 -1.5807734 -2.9758625 -0.81291145 -0.47074398 1.8367196 1.0856746	2-methylacetoacetic acid is a 3-oxo monocarboxylic acid that is acetoacetic acid which is substituted at position 2 by a methyl group. It derives from a butyric acid and an acetoacetic acid. It is a conjugate acid of a 2-methylacetoacetate.
25246192	1.0792438 12.571239 2.4971142 -0.5243567 1.0680754 -23.32499 2.2491422 7.3237395 13.101149 4.1644654 5.173405 -7.4001403 -7.0081787 9.305067 2.113726 -5.5209026 3.4060533 -3.9392557 -23.2335 12.31854 -12.011527 -15.959753 -13.729643 -6.62858 -10.328203 1.6224946 1.211728 8.582931 -2.0571911 -9.616558 -1.3725382 -2.9073317 4.251914 9.870096 17.337585 3.4707987 0.9724014 9.360405 0.757761 0.56355625 -9.829494 6.4406347 -1.24841 -3.8951447 -8.05007 1.2041377 3.437751 3.3257117 -2.6729507 10.497823 15.782896 -3.8924687 9.479816 5.6014614 15.31994 -3.9409304 -3.5182023 0.82862705 -8.657525 -2.9310167 5.1577106 -5.009964 3.574243 5.330236 -6.7512 3.3797262 5.6105576 4.4122696 4.140613 -6.1499076 3.6032512 6.659004 -14.314099 3.562465 -2.4294422 -4.725567 -19.4379 9.908958 2.3670688 4.976603 -8.208388 -12.859942 -3.3589764 2.4814672 1.4893265 -3.3302689 11.321233 7.186537 8.700137 -4.8046255 -2.8790586 -1.0668441 1.5365579 4.779645 -7.718587 -0.6486511 12.368732 -0.6503663 1.9958661 -3.1869962 8.012597 1.6058625 -15.45153 -2.0068204 5.5824413 -0.44321334 0.6290396 -4.1091847 2.632927 11.026197 -11.383785 -1.2675054 -1.3062073 -0.8866004 17.105228 -4.6854677 -1.2064961 0.52972734 12.628952 8.246354 13.130254 -1.1262789 -18.004057 -4.693982 9.528424 -19.54717 21.509958 12.451173 -5.573445 13.432971 4.533061 4.505694 -16.415968 15.995721 24.545107 4.0522466 10.565888 -1.0545232 18.881386 15.724903 -0.8698294 -3.868051 2.52729 8.314802 25.149033 -9.585306 -3.4531202 20.926226 -12.698576 0.8504845 11.335857 4.1214027 -18.40669 -1.0978012 1.1395314 5.0366693 18.58556 10.959243 16.739813 -7.336182 -15.6607 2.271474 -16.190836 -3.9003408 6.3385634 -10.282223 28.142157 8.261778 -15.926318 -1.5890205 8.772555 10.423775 10.357836 -4.383214 -1.5581405 -3.5449665 17.10089 10.885635 3.9804366 1.3386114 -5.838958 2.253753 -10.626716 -1.6086439 3.1057246 -5.5542073 0.0495653 -5.196239 2.4568229 -3.5035408 11.682749 7.84893 4.801681 3.150553 -5.3711967 6.207825 5.2247005 -1.9978746 -4.3151054 0.034912564 -6.39351 -7.100063 7.203817 15.911738 6.9682393 4.6551614 1.9191277 -1.5326499 5.948138 10.833267 2.535454 -1.7394774 -6.020971 2.0488973 -2.8958006 6.8374057 -2.356671 2.1587033 7.082565 -3.4501574 -3.4261854 -7.4616117 -5.988256 5.7719455 -6.820346 -11.171315 -6.8436174 -1.0365834 1.7823607 -0.7835171 -0.5619094 7.419372 0.89310735 1.125681 -2.6210275 -1.0379738 12.082149 -2.6847148 -8.568251 -5.438654 2.3121898 -4.5387807 -5.3275957 -4.8624477 9.460578 -1.1635863 4.005212 -3.8810902 -2.4224935 -2.6547585 8.118726 5.7005806 -1.1411964 4.3809333 2.91604 11.017637 0.850179 -16.196014 -4.9408293 1.6374837 -3.825115 -4.3784 0.057688028 -0.6197664 1.212647 -4.3264275 3.5980675 4.1492333 8.036436 -2.793763 1.6853861 3.3548975 7.1823945 0.061501026 16.774216 11.639226 1.9998984 -9.902578 2.9659023 6.248853 1.4120216 -7.4944324 -4.3367777 0.052089915 9.733648 -10.6033 -3.885891 -7.179843 9.547843 1.0100737 7.857299 -5.162944 17.39379 -6.296698 3.6824727 -13.645202 -6.641622 -1.5284092 7.504757 6.7252893	UDP-N-acetyl-alpha-D-mannosaminouronate(3-) is a UDP-N-acetyl-D-mannosaminouronate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-alpha-D-mannosaminouronic acid.
285033	2.3108757 2.1028764 -0.07518527 -2.4617875 -7.9280467 -7.156689 -6.2406335 1.8318253 0.45826876 9.26266 8.510974 -7.2566195 1.391935 13.70501 4.308052 1.3101689 16.535597 1.1337178 -12.952801 7.3309746 -5.2403393 -6.320555 -5.5665154 -10.556128 -7.7069516 -0.3069057 -0.26226854 21.366453 -4.2261586 -3.7835922 2.638154 -2.4063318 4.005937 10.64267 7.0456357 2.950241 2.696989 8.293868 -2.3181245 1.0045711 -6.126934 1.7544553 6.658942 -5.618595 0.5004501 -7.5313673 7.996817 -7.5451694 -1.8556924 6.1983366 8.647667 -4.4814143 8.245311 2.1931658 3.0310502 9.136968 -5.287613 0.9895187 -3.8963304 -4.202465 4.443041 -10.129993 -4.548083 14.728001 0.5967254 -3.2381773 3.484691 1.8761358 5.104505 1.4817313 -1.3284153 2.6038125 -5.2467237 3.872289 1.4801915 -1.9615281 -8.556505 15.913123 9.758545 6.6426916 -5.022794 -2.6795835 2.3884118 7.7731113 5.2217717 -7.1952953 2.8543165 -3.2715273 19.87424 -5.796015 -1.9224964 -2.8501012 -0.66488403 2.4011304 -4.1421485 6.0026107 1.723117 2.2593355 -0.91888154 1.4451381 4.014135 -8.335826 -7.910716 -3.3034554 2.1554246 5.0826364 -3.8525138 -5.683673 2.4284704 12.10484 -5.9568152 -0.5665801 -6.317321 -3.7718928 7.6761293 -3.4119842 -2.7466207 1.2909709 6.8167644 7.777488 3.7845354 1.6326189 -3.2407675 -0.80936146 7.129734 -16.550001 12.540369 9.32219 -2.801894 12.246274 5.330218 -1.7421976 -15.351436 7.593581 13.442345 6.7469077 3.211778 3.9968243 10.55607 7.628478 -9.475575 -0.10053003 0.85514677 6.836776 9.314959 -14.550544 -7.593453 6.4230785 -9.371794 3.6802344 1.2625062 -5.640677 -12.608288 6.727116 -1.9079809 3.7429793 5.5126176 5.17259 10.008398 -5.7056704 -9.889628 2.067236 -8.646386 -7.0310435 -2.7210956 -3.2900288 16.530556 11.949027 -8.296468 -3.8780766 2.910207 8.220807 4.1381016 1.767635 -0.010423541 -4.4172916 6.592323 11.48622 -8.173243 2.858728 5.698812 -0.72188896 -10.083907 -1.1872085 6.0430655 -1.8219935 -6.5567575 4.966017 0.16447783 4.905891 7.648489 1.5863177 5.746314 -1.860448 1.2334439 3.5709605 8.207874 -4.2831674 2.2160861 4.7781677 1.8125149 -3.8625016 5.8932505 7.061379 1.1620086 1.5299945 1.7113733 -2.255284 3.024988 6.415308 2.948299 1.2022 0.4044205 -5.5402236 5.9200587 4.5661545 -3.2224526 -0.6436279 1.9425131 3.6158113 9.312839 -7.146048 -7.7506514 -1.1993749 -11.47815 -7.955627 0.13915619 1.5685692 2.8707647 -0.06826234 6.440564 7.0149794 4.790628 -3.4312375 0.89975715 5.565366 1.776538 1.765086 -5.2467527 -6.9127803 -1.8982925 -5.5359993 -7.827002 -0.7112875 -2.3576033 -1.298961 4.260488 1.088417 -9.603478 -3.373296 6.4313636 11.053772 7.6429086 2.8720703 -5.865597 2.1496007 4.190044 -8.620944 -0.90022755 -4.212728 -5.049813 -2.1337454 -5.024636 -0.70336074 -6.5970674 -3.868054 -1.0321591 -1.2809452 5.416214 3.5179448 -0.56845534 -5.6331677 2.2223897 12.585054 13.8927965 -6.5993767 -5.4067583 2.273289 -4.670867 -4.8690796 -20.408108 -4.3302817 -14.815445 4.8745127 7.2382107 -8.236942 -1.8326912 -4.766415 10.030257 3.9500537 7.3899417 0.009593885 15.660884 -3.8344116 0.6386952 -14.641 2.2196467 1.6104678 4.447398 9.595025	Omacetaxine mepesuccinate is a cephalotaxine-derived alkaloid ester obtained from Cephalotaxus harringtonia; used for the treatment of chronic or accelerated phase chronic myeloid leukaemia. It has a role as an antineoplastic agent, a protein synthesis inhibitor, an apoptosis inducer and an anticoronaviral agent. It is an alkaloid ester, a tertiary alcohol, an organic heteropentacyclic compound and an enol ether. It derives from a cephalotaxine.
4473082	-0.16584833 3.7729468 -3.8669534 -2.2256925 0.08441624 -5.7972484 -3.0022163 2.0394788 -3.5424836 2.9891229 2.1895607 -7.45007 -0.014964744 -2.438802 -1.4870783 -2.4176567 -0.40496534 -1.9463341 -8.780651 2.975939 -3.3674233 -2.8172731 -1.4307284 -3.9504073 -1.6481382 0.9911081 -0.1870726 2.059107 -2.8255024 -4.7897224 -0.05245106 -0.78904927 0.18481213 3.7737074 2.4531815 0.72154564 -3.0341568 2.1090686 1.2272844 3.5580003 -3.4286823 0.4880094 -2.352821 -0.19423236 -5.6762795 -0.17701595 -1.4716154 0.3362784 -2.6894574 3.206027 2.065041 1.1207274 0.0037218332 1.4520227 1.9084253 0.46634477 0.017037332 -0.09227591 -1.5376275 -3.3068488 1.0438579 -4.042935 4.1187477 3.9425206 -2.366626 2.7150915 3.3447342 2.244516 -1.794054 1.9125438 2.7450192 3.3326714 -5.2839713 -0.12486781 -2.5696788 -0.6858816 -1.246799 0.8124588 1.4302237 6.012319 -4.133521 -2.4735634 -2.9638572 4.354829 2.0031095 -3.12709 0.28182012 2.3552752 4.16759 0.14559266 -1.4831804 0.2621863 -2.0555239 1.641457 -0.8415028 0.9662518 -0.3763399 -2.6726089 -1.4496404 1.6566427 3.5691833 1.1843514 -2.8611631 -2.127835 1.3497126 -2.0241833 0.626194 1.5907892 -1.5035032 1.2105162 -1.922339 -0.39752233 -3.5470982 0.68361926 2.4637587 -1.5711858 2.1662831 1.7512785 1.3912883 3.1182938 0.40734473 -0.41549462 -3.6833956 0.17999744 -0.53838813 -1.9735745 4.5013924 5.899306 -0.31896996 -0.26162744 5.786028 -0.36770523 -1.856616 3.35899 2.5787156 -2.8588686 -1.8201534 0.683332 6.5740156 -0.64503783 -1.1405542 -1.3317497 0.5036348 2.0521889 6.3372555 -4.8671994 -2.9072978 4.9083395 -4.2178187 0.86554587 2.1271355 -0.39998186 -2.3732543 1.222789 0.18272893 1.7551045 4.672577 4.1706057 3.2420435 -1.3485745 -3.7078815 -0.5484922 -0.6306561 -2.6296484 2.2068388 -3.2761133 7.718291 1.8854368 -0.9566109 -0.4906147 -2.2307706 2.983216 2.1044724 0.05277282 0.12479033 -1.08782 6.6020985 3.2993934 -4.3716307 -7.251459 2.0843794 -1.7389984 -4.537443 -1.4002047 3.8966076 2.7557852 -2.3242288 -1.4991517 4.1201606 3.0879998 5.654764 4.781056 1.1557716 -1.4770749 -2.9698987 2.389613 2.2630398 1.4146363 1.9095526 -1.3277016 -3.1050947 -2.7780683 0.59577286 1.6431587 1.036413 -1.6100202 1.6593319 0.51874363 2.9987764 2.1313093 0.7615752 1.8682548 0.7382145 -1.0084805 1.6030375 1.8322428 -2.401767 -0.48758727 3.3601856 -0.17507301 -0.45881617 -0.57082707 -0.99030596 2.8235226 -7.6700306 1.2510952 -3.7671406 -1.3179579 -4.3543506 3.543264 -0.6502257 2.6828232 -2.9810395 -1.2052801 1.5046698 2.1265275 3.3824973 -0.6922491 -0.6816661 -2.1966891 1.3868482 0.2846387 0.14513762 0.42427537 0.8447108 -2.2865887 -0.19033316 -1.2456716 -0.7537718 2.1283367 4.0125465 0.6866471 -1.6170285 3.8595 -0.6265633 2.8636107 2.998215 -4.5052032 0.3885649 0.006773025 0.9568057 -3.517845 -0.35418108 -1.5470759 2.3344254 0.45277956 2.4168622 2.4124582 3.3411949 -1.1214627 -3.6385937 0.1544959 0.9066789 1.461829 2.3457499 0.53713983 -0.3862154 -0.26419732 0.10984777 -1.0018394 -2.352382 -2.8733773 0.42108518 -0.62983835 4.7076564 -2.4812617 0.8652897 0.7004701 1.1092324 -1.4258013 4.125084 -2.550274 2.4478219 -2.3795335 -0.17366697 -4.671698 1.5204836 1.8004353 2.493598 3.1000228	Gamma-hydroxyarginine is a hydroxyarginine in which the hydroxy group is located at position 4. It is a hydroxyarginine, a secondary alcohol, a non-proteinogenic alpha-amino acid and a member of guanidines.
10027278	-4.2551622 8.833321 -4.762886 -4.206708 5.325176 -10.198702 -15.104817 5.540479 -7.98982 5.2738404 9.945627 -9.057199 0.5110724 12.286883 2.6394482 -2.0388386 7.222849 0.4055148 -15.252799 8.1256695 -12.795233 -0.8526543 2.4945445 -10.643998 0.72960395 -0.9349834 -0.5397004 9.511534 -3.154346 -6.302328 -4.0781593 0.09577178 7.0480947 7.4989095 -3.8237388 7.274715 9.334453 3.4099503 -0.23449436 1.1550823 -5.1324635 2.8250396 2.666764 -6.0859265 -6.262721 -4.059995 14.431533 -7.458189 -1.040653 2.3312826 9.565344 4.927085 6.646882 2.662382 -5.0557327 -0.25240222 -3.2757504 -10.114476 -8.474185 -3.0900414 1.2917577 1.6148345 0.9351455 -0.031251043 -2.5395737 3.9547062 0.31716275 1.0231881 -1.0805378 5.9788256 -0.3590365 5.4195223 -1.544677 2.2975793 -5.7166643 -2.1395073 -3.523721 8.047518 13.23416 9.489919 6.3710666 -5.937486 1.2474732 0.065851375 -0.21895501 -3.2269545 2.871495 -0.62971014 14.123983 -3.276287 -7.334991 -15.305168 -0.60438067 2.4583967 1.7451776 3.1892433 2.2498543 -1.6620021 -11.584961 4.9416428 -3.361351 -4.0592113 -4.3949304 -2.6369243 2.4163089 2.2119887 1.0013279 -4.157928 2.5099225 5.8508053 -7.647407 -5.793481 -5.5677733 -4.7587805 8.213453 -7.5710983 2.0057964 2.9543881 1.2008849 8.833052 4.227709 -6.2987905 -10.201198 -2.5901284 11.2176695 -9.044911 10.027224 13.030893 1.2052695 5.0347824 10.129735 -0.56455433 -14.384655 4.8071475 11.928847 6.6953535 -5.7637177 -9.985628 1.4814609 7.2375164 -2.1390545 0.18746893 3.5272813 10.098101 16.602644 -13.563277 -5.5377464 6.5585403 -12.38855 3.626201 15.089743 -11.262651 -14.744936 5.642948 -5.80688 -2.0637553 6.2038565 3.2140453 0.4549436 -11.523356 0.60832775 -3.5950534 -9.280683 -4.152885 6.0789323 -7.2759914 17.404892 3.6348922 -5.275585 -6.90176 -3.3569396 -4.339416 14.087416 -2.0406246 10.724422 -9.238019 9.972803 -0.7177223 -10.087492 1.6028893 17.486713 -0.31049564 -6.1225286 -2.9652681 10.43128 1.9671036 -13.14874 5.115432 -1.9524782 2.4778433 19.458353 -3.4187949 -1.500043 -8.325543 -8.135827 -3.8462238 4.2973533 -0.47394642 -3.5972064 -0.03886933 4.301722 -14.456045 2.3636186 2.5649662 -0.837283 5.476526 -1.2868096 -4.393641 12.514108 5.6362543 -3.0562632 12.946277 3.4053595 7.5578294 10.834591 6.514292 -6.82165 6.7456946 -6.9255238 -4.3251114 7.194581 -15.644117 -13.281772 -10.178261 -12.617558 0.75354004 9.924552 -4.2483406 3.6453648 -4.8500857 4.275013 19.540308 3.058049 -6.016163 -4.4011784 3.4951215 -3.6595552 4.595767 4.783013 -1.4080076 2.4927704 -8.059807 -6.362963 4.4578066 -1.0693511 -3.6374538 9.505492 2.651237 -11.348675 4.4743934 5.4404144 13.371493 12.864548 -2.6499696 -12.7689085 0.809279 7.0999303 -7.8446555 2.5264869 -12.437596 -1.9220266 -2.645401 -9.361972 7.2969437 -11.28412 -3.658038 -2.8568652 1.5672091 2.6261265 6.763737 5.296505 -1.9218628 4.413427 12.964312 22.039742 -9.128635 4.500822 7.563927 -1.0014569 -1.6516664 -14.110432 -10.997492 -9.877461 11.967711 6.7606316 -4.3725324 4.733133 -5.134448 5.4267364 -0.38618404 6.603578 2.7628016 12.347461 -6.017609 4.802487 -9.882677 1.7180605 7.1093655 2.508252 6.9498725	OSU-03012 is a member of the class of pyrazoles that is N-[4-(pyrazol-1-yl)phenyl]glycinamide in which the pyrazole ring is substituted at positions 3 and 5 by trifluoromethyl and phenanthrene-2-yl groups respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrazoles, a member of phenanthrenes, an organofluorine compound, a glycine derivative, an aromatic amide and an antibiotic antifungal drug.
3423467	2.0689833 3.4666653 0.4134694 -1.33576 0.07751725 -4.156534 -0.611527 2.6756365 0.70268214 1.7752806 2.4602048 -2.3563223 -0.8911065 -0.9585872 -0.9127054 -2.7429636 -0.058531016 -0.45306116 -3.7642112 1.7466472 -2.27091 -2.8597605 -2.5461073 -1.0047834 -2.3108828 0.41000867 -0.26880813 1.2700958 -1.8292775 -2.456051 -1.1577092 -1.1477644 0.17314494 1.7183353 2.5628195 0.7022389 -0.67211026 2.1731918 0.30497828 1.2234131 -3.1030998 1.5923918 -0.98442 -1.7550014 -2.710835 1.1353247 0.9054485 -0.32936433 -1.6933076 -0.78453505 3.9433236 -1.3250681 1.6338651 1.2162049 2.6899874 -0.7330743 -0.05399955 -1.7970817 -2.75087 -1.505645 1.1256824 -1.2205794 0.70915425 1.0537486 -0.35852695 2.1536217 1.4004272 0.3838068 0.6133016 0.25535476 0.99545836 2.133019 -3.854852 -0.3023134 -0.8933843 -0.67492104 -3.3755352 0.13089979 0.59559035 1.9871876 -0.972641 -2.944341 -2.283607 -0.308137 0.29683512 -0.5159091 2.016353 2.1775823 1.6713696 0.40945518 -1.5632232 0.5039359 -0.2732743 0.39197433 -2.4547503 0.5816514 3.485608 -1.2473913 0.79601955 -0.31259227 3.0665414 0.75065213 -1.8191959 -0.96440196 -1.7870511 -1.9529315 0.51522726 -2.0127792 1.4764553 2.2380934 -1.796496 -1.0575464 -0.93479794 1.2698433 3.7447047 1.2147723 1.2217414 -1.4459846 1.3726766 0.31108296 2.7172356 -1.0735981 -4.611287 0.3614205 0.1671163 -2.8388696 3.7983959 3.0707579 1.2147183 1.7669746 2.293413 0.23545739 -2.2524536 2.5695603 2.778444 0.8049482 2.753282 0.16164358 3.9040625 1.2410914 0.8605754 -0.69237757 -1.4501339 1.2092093 3.5201795 -2.9084294 0.1813211 4.149648 -1.4614398 0.6857913 2.13214 1.3787558 -3.0950527 -2.168826 0.64125323 1.7011974 2.983172 2.5801616 2.4444196 -0.86522293 -2.3826723 1.0107396 -1.9178115 -1.4282137 1.122076 -3.137402 3.825126 1.1754612 -3.7995243 0.07536087 1.28111 2.827632 2.086968 -0.37395024 -0.1415529 -1.3143779 2.9709773 2.1535888 2.6944408 -1.9255314 -0.7720362 0.16980927 -2.097818 -1.6516759 -0.2338545 -0.72089964 -0.49939492 -0.0028033555 1.3768672 0.5371692 2.2899096 3.731933 1.261487 0.28743893 -3.1227002 -0.08852632 2.3394017 0.2310708 -1.6939981 -0.36473262 -4.198739 -1.9698741 1.7108473 3.3029037 0.79111826 0.64651465 0.8675538 1.9882267 2.970284 3.6910295 -0.104858354 -0.53424567 -0.62933004 -0.39551303 -0.39588845 -0.07319057 -0.3413512 0.76136106 3.6180136 1.2070681 -0.89929605 -0.8722992 -1.6427604 1.6839898 -2.2409472 -1.6272026 -0.11402696 -0.98270774 -2.1320755 -0.24152732 -0.26738933 2.424142 -1.3767905 -0.17124808 0.17165884 0.4499238 3.2372496 -2.3821201 0.080509976 -0.61161816 1.7678849 0.88148665 -0.32146704 -1.2161125 1.9344432 -1.4698658 -0.15276733 1.2611552 1.3603227 -0.3833537 1.3432513 -0.50557816 -0.69936275 0.2338232 0.47929877 2.3427432 0.072750755 -2.3222697 0.48903537 -0.83134884 0.66663826 -1.1631982 0.63623464 -1.1162926 2.160397 -0.4446733 -0.91555476 0.9640806 0.65916353 -1.0337945 -0.8183886 1.7246723 3.2178392 -0.7779106 1.9803375 0.70584625 0.7665853 -3.3592129 -0.52024937 0.90135795 1.5641294 -2.5089245 -1.9652759 -1.0534954 1.0390072 -2.0126593 1.6500049 -1.2547494 -0.58104336 -1.2143537 3.0542738 -0.20317869 0.5017814 -1.1816363 1.0734237 -1.7297157 -0.8984057 1.6027547 1.2243296 2.66348	Carbamoyl phosphate(2-) is a doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of carbamoyl phosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a carbamoyl phosphate.
448701	-3.6350455 9.999413 -2.1621056 -2.830392 -2.9891691 -9.488631 -6.6230416 5.4676557 0.08830899 -0.6838269 6.273846 -11.40646 -1.8456897 14.390991 1.0696992 -0.98061293 1.7870315 1.3317229 -16.680855 6.1417365 -9.129305 -6.4472566 -2.152516 -7.352008 -2.259832 0.39957348 0.11232112 6.201516 -3.5566351 -7.788482 -0.21753907 -4.607293 3.1782298 6.6617274 4.9706516 8.386731 -0.08368402 3.3334732 -4.048047 1.2395239 -0.8353471 -0.23808815 -1.0688572 -6.0674767 -3.1943066 1.6589425 6.0301213 1.889942 0.3487834 4.803634 8.138136 0.419485 2.466396 5.4184976 -0.7199173 -3.2775254 1.4060802 -4.1542463 -5.081427 -2.070508 -3.7339478 -1.9283304 2.9379497 3.9258287 -2.989508 1.2960138 2.271589 4.201776 -3.1599157 2.0762758 3.5124664 3.581521 -2.2497225 -1.005828 -4.581174 -2.0481148 -4.498257 8.293183 7.489519 8.017078 -1.991834 -7.9812427 4.1209555 3.3151467 -0.3548752 -2.742888 5.492354 3.6969094 10.513745 -4.899824 -2.8340943 -7.026692 0.35774413 0.48867136 1.4947124 6.7826204 -0.27781305 0.78284574 -5.8558464 2.2420535 -1.0386913 -2.6507945 -9.032894 -4.761648 5.835418 -3.90454 -0.48454052 3.3056474 -0.5975347 2.4899988 -4.3428097 -7.299412 -4.9078383 -3.1161168 9.505113 -3.9651182 0.10266435 1.0722383 4.533258 8.633516 4.0307517 0.89271694 -13.074404 -2.1273525 6.1704135 -4.5734615 8.257573 9.215928 -1.2087219 3.414587 7.29454 2.419295 -10.466193 2.5270672 14.475198 1.256311 0.17679515 -2.2601635 9.331377 7.489869 -2.6670766 -3.9336374 0.6763099 8.039545 13.269178 -5.755033 -1.9051193 5.7141576 -5.3940597 -0.09891656 7.991004 -0.44386107 -19.361654 1.4394485 -1.057614 -0.54571414 9.024628 3.1987495 3.539536 -8.009064 -2.5014071 0.82486516 -8.749 -5.650536 7.009357 -5.441353 12.746684 1.5366378 -1.5839324 0.47808132 -1.2125597 2.2437885 7.296752 -6.400494 0.84729743 -1.1171355 9.314865 5.0412073 -2.9982555 -0.4632538 1.8128331 -3.1081443 -6.8339796 1.0215023 5.9237876 -4.4200587 -2.529054 4.6678233 2.6556408 -0.37160358 9.286415 3.3533447 0.15108311 -3.3398547 -3.7881002 2.1611261 2.551558 -0.68178463 -3.8045323 -3.21452 2.280803 -5.916006 3.2079306 2.231673 3.7084053 3.9426286 -1.0812494 -4.325014 6.4688377 1.2992102 5.6676583 6.0617495 2.320183 6.028025 4.442198 3.0580797 -1.6719985 4.782594 -0.35602576 -4.353315 -0.43704647 -9.663312 -4.5354595 -1.6980631 -9.64286 -1.9866734 3.7042305 -4.3038774 -1.7057836 -3.587369 0.016064852 6.8356814 1.2744015 -0.32731187 -0.69784826 -4.9866605 1.8571978 2.0480611 0.57057035 -2.0517952 1.5892272 -9.627995 -4.5306044 -1.9578273 6.7174053 -0.769902 3.3233573 0.106715135 -2.7726495 4.136329 8.582522 4.722085 4.0503592 4.5335426 -3.777931 -2.0809796 4.2102914 -5.4033356 -1.2361676 -3.4100378 2.3584075 -5.7873654 -6.6349955 4.9948373 -6.8965526 2.04112 0.9380452 -0.99279803 3.7186701 -0.38494673 5.2898192 -0.92536306 -5.2153854 4.980103 12.467533 4.3427696 2.8284736 -0.28292593 0.9125343 -1.9334247 -5.9422827 -4.7090654 -2.8621526 5.7636137 9.646451 -3.0809202 -2.1227894 1.4417859 8.792481 1.91377 0.816279 -0.38369042 12.616242 -9.244628 1.1436412 -6.1137 -2.3128896 0.13634051 2.785519 4.0801835	7,8-didemethyl-8-hydroxy-5-deazariboflavin is riboflavin in which the nitrogen at position 5 is replaced by CH and the methyl groups at positions 7 and 8 are substituted by hydrogen and hydroxy, respectively. It has a role as a prosthetic group. It derives from a riboflavin. It is a conjugate acid of a 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-).
54728538	-0.1328421 7.880055 -3.296513 -2.2114904 -9.948064 -9.790924 -5.7758303 -3.7654736 0.78332424 4.996862 7.549196 -4.6377606 0.83085304 9.463357 0.6932761 -2.4739494 10.761558 0.10916893 -18.316973 6.3997264 -3.9275637 -13.606519 -5.4910264 -4.304085 -8.88335 0.5983426 2.6210861 15.353276 -2.274522 -7.220657 0.7264002 -3.439179 0.43532926 9.013254 14.334351 3.935426 -2.092333 3.7495244 -3.1068122 1.3518004 -1.087111 5.5564823 3.0599248 -6.9147015 -2.9291835 -5.9977636 -0.3781935 -1.1735687 -0.4918064 5.050231 10.249361 -2.908054 5.790241 3.8642273 2.566727 6.2971535 -3.3952348 2.9135528 -2.8750765 -2.3605537 2.9006855 -3.5807123 -2.2932606 13.007924 -5.282819 -0.4340481 8.502391 10.298581 4.6435113 -5.4647946 1.1877228 6.6800666 -12.071221 -1.9561894 2.1050258 -5.740159 -10.63763 12.14707 6.937765 9.547547 -7.0131845 -3.4590113 -0.6647262 8.762573 4.160793 -6.527497 -1.029902 -4.692954 13.168155 -6.426872 -0.63807416 -0.7284769 0.98350185 4.0306945 -6.2583795 6.3003325 2.7576218 0.6875513 -1.6866949 -2.9434793 6.4528723 -11.035551 -10.168195 -3.00823 8.024863 4.8055377 -2.7858398 -5.104662 -2.9460087 7.181815 -5.8963194 -0.8342204 -5.478938 -4.4741 10.223854 -5.4811225 -3.6622295 1.7665956 7.0656533 8.348371 4.992695 -0.2039116 -3.4570963 -2.9264774 9.476831 -17.512299 16.593739 7.331531 -5.7419467 9.3324585 4.7043204 0.3308069 -14.571807 8.971282 17.667854 1.5103729 4.21429 3.02254 13.280289 13.88825 -1.5874496 -3.9999256 -3.3468456 8.037551 8.381857 -12.114022 -7.729187 8.694131 -6.8960323 -4.6732187 -2.9499633 0.66685486 -15.769247 5.9750338 3.728688 -4.309026 8.6632 6.0106635 8.014302 -9.6453285 -10.21623 4.854439 -4.6499004 -5.637396 1.2899951 -2.714781 15.5112295 9.762616 -10.562685 -4.0191827 -0.04334934 11.041051 2.8483748 0.47710228 -4.427626 -3.610567 7.00124 9.705508 -1.1974361 0.9948781 -1.6333929 -1.6972463 -12.222208 -0.85737723 3.6619809 -2.4365177 -9.478399 4.7036486 4.4761143 1.0649897 6.180993 7.4534388 6.204144 -2.3117898 3.1840677 1.5091879 13.037403 -2.4792264 3.024424 3.5726953 0.91360205 -0.49782088 3.1258883 12.379489 1.2965218 1.6522801 5.0925384 -4.7353687 5.0869617 1.760892 1.934976 1.3441218 0.41042295 -7.116272 5.5950623 1.4157721 1.1276536 -1.8881661 0.17186286 1.2863913 3.131376 -3.0901868 -5.0679774 4.5986524 -9.012723 -2.0427313 -1.4445373 1.5417442 -1.4399015 2.867999 2.5417562 5.140004 3.266844 -3.6348345 0.6519425 -3.0170424 2.401405 -1.3295957 -7.641946 -10.279308 -2.2720041 -2.5746126 -7.8410316 -0.35154134 0.8622365 -3.2291348 0.93175805 0.7332795 -5.368471 -4.273958 8.00446 2.5596013 -4.170671 4.3826814 0.36166576 2.8414373 7.352876 -5.6437535 0.3507357 0.31004643 -6.7054625 -5.1412816 -5.910462 0.74039364 -5.439092 0.1384249 5.3499317 1.0277472 5.0749116 -1.8344994 1.9453737 -5.283085 -0.03540211 7.6928225 5.7252684 4.2682595 1.7232927 3.945982 -0.749669 -1.0052975 -16.282278 2.0212965 -3.6480427 6.839239 3.994986 -4.242856 -9.22567 -0.63575596 11.194223 5.0009384 4.917687 -3.92684 15.112478 -2.7640595 -2.9263592 -13.562826 2.4762378 -3.9625084 3.0159695 7.3045344	Nocamycin I is an organic heterotricyclic compound and tetramic acid derivative originally isolated from an unidentified oligosporic actinomycete strain (no. E864-861) and found to be active against both Gram-positive and Gram-negative anaerobic bacteria as well as some aerobic bacteria such as Streptococci. The methyl ester of nocamycin E. It has a role as an antibacterial agent and a bacterial metabolite. It is a spiroketal, a methyl ester, a gamma-lactam, an organic heterotricyclic compound, an olefinic compound, an enol and a member of tetramic acids. It derives from a nocamycin E. It is a conjugate acid of a nocamycin I(1-).
10787	-1.4139106 0.67666584 -0.6507479 -1.8318907 1.1384318 -4.0717583 -1.4252485 1.1047632 -1.1274025 0.5819122 3.2176669 -3.1664908 1.5111151 4.299345 3.795869 0.62621003 2.0910964 0.45961934 -5.2025766 2.0924466 -1.4810911 -3.1886435 1.0371084 -3.142931 1.7593474 -0.60016406 0.018515024 3.3170214 -1.2821666 -0.50340706 -0.48580885 -0.82744443 1.6883166 1.724458 -0.18820783 1.4511393 0.5191951 0.73361987 0.23471841 -1.1467016 -1.2677423 0.44126338 0.5111389 -2.723631 0.39807683 -0.7286466 3.7958498 -1.2477012 0.95850736 4.2463584 2.5791466 0.6510209 0.99179584 1.2475774 -1.6238126 1.4636972 -3.8801928 -1.5276237 -1.0783415 -0.4568972 -1.8662568 -1.3181618 -0.23464707 0.24709776 -0.30692202 -1.1943576 0.3319233 0.31388032 -1.6663893 2.5123587 2.0774755 -0.016891476 0.20632465 0.9070519 -1.3061152 -2.8904645 -2.798146 3.9942384 3.297552 2.5835133 1.1324964 -1.9148661 -0.5980191 -0.68522596 0.19391407 -1.0699126 0.1571637 -1.4135745 4.391732 -1.2835585 -0.12586737 -3.3671591 -0.31436825 0.4216045 1.1021588 0.9105127 0.35433716 0.5683975 -3.561163 -0.037190415 0.5769463 -3.1707475 -3.8011544 -1.1506798 2.848819 0.6512584 -1.1889808 -1.5808136 1.0973426 -1.6923902 -2.2606108 -1.5976449 -0.77850974 -0.11130862 3.4630222 -2.378494 1.224122 -1.3324269 0.4360399 2.9932132 1.2494106 0.38814086 -2.9034176 -1.3245175 3.6656196 -2.6213932 1.0852609 2.830409 -1.6310364 0.60139465 0.6054335 0.49651906 -3.5857556 -1.5750927 4.1175485 3.0492265 -1.1386467 -1.859499 2.2989745 2.455636 -1.5963919 -0.5175975 -0.6063318 2.0482314 4.905733 -3.5303059 -0.75523806 -0.018284105 -2.9615304 0.82882303 4.197108 -1.6833521 -6.415428 1.6040765 -1.8697728 1.951157 2.8782465 0.40786642 -0.89944875 -3.4331167 -0.9001832 -0.118412934 -0.21027955 -1.436933 3.3298478 -1.2365384 5.743732 1.7408103 -0.7678553 -2.8867726 -0.45052052 0.82397604 3.1142259 -0.7901137 1.1601353 -0.7848944 1.775471 0.08872113 -2.4376056 1.8964101 2.4924042 -1.4087747 -4.8080454 -1.2849137 2.001294 -1.1410716 -2.504276 0.70415246 -0.9972884 1.6558244 2.7280052 -0.190818 0.48583055 0.042326476 -3.9445877 0.28454804 2.550733 -1.3659023 -0.83093977 -1.1752648 0.99910367 -4.4668646 1.7519553 1.3144227 -0.8290003 -1.1875948 -0.41992846 -0.75836885 2.6460366 1.1523972 -0.3081217 2.8054314 -0.31776804 -0.61490273 1.6168957 -0.09344286 -1.164798 1.5707552 -0.022516735 -2.2400146 1.06634 -3.4482968 -2.1575563 -0.51146024 -3.140137 -0.79960257 2.360441 -0.54956156 -0.09953165 -2.2643588 2.088336 3.6861687 0.98649174 -0.628793 -2.1693058 0.14951862 -1.6737127 0.80134547 0.11978558 -2.0728369 0.29983142 -1.6603745 -1.6919861 0.029547384 1.2136989 -0.91458654 0.3329053 -0.61866945 -0.5716508 1.4811289 0.61426497 3.4002962 0.207261 0.99493426 -1.5249008 -0.55472046 0.5131331 -3.1383562 -0.07119662 -1.7386298 -0.17701337 -2.3551636 -2.7463622 1.4824556 -3.401796 -0.45394057 0.14460577 0.80864644 0.5733614 2.3637226 1.4780531 -0.99248856 -0.45335042 4.921363 3.2642698 -1.2018272 2.0867226 2.4853725 1.2870563 -0.17387362 -3.3798652 -3.120966 -1.8930972 2.2355113 2.8408508 -2.6411827 1.8216411 -0.23575653 3.1877735 1.0211693 0.5039173 0.43059677 2.5682511 -0.28433973 0.47382474 -2.0737274 1.9592596 -2.1191068 1.7109244 0.95915484	Benzene-1,2,4-triol is a benzenetriol carrying hydroxy groups at positions 1, 2 and 4. It has a role as a mouse metabolite.
6918456	3.6681857 7.9038434 -4.1575723 -4.106657 -2.6366227 -7.4340205 -9.267577 0.855601 -3.564466 2.8102736 5.4973416 -5.1970387 -0.0021258472 8.71527 0.108511925 -0.40648577 5.673121 0.9659513 -6.5658307 6.3259954 -5.748535 -1.0460008 -4.0736837 -6.1272335 -3.0945795 -2.0161612 0.18557611 10.162916 -1.3024218 -2.4385805 0.23300001 -0.14206733 2.0259466 4.77883 2.31061 2.1542866 3.4895842 2.1692808 -1.5532273 -0.37761033 -4.630101 3.0973294 4.9425745 -2.3951163 -1.187616 -2.3172562 7.358421 -6.289357 -1.2368325 0.44909588 6.672421 -0.3276131 2.0975318 1.4507966 -2.881251 1.6382093 -0.7652155 -2.7256644 -4.2598944 -1.7289736 0.2412057 -1.0093416 -1.0794172 4.8528566 -2.8159354 3.2974007 0.29075345 0.33277538 0.38021976 2.3811784 -0.20988475 6.767375 -2.2378054 -2.1028433 -1.2903736 -4.3848248 -4.83292 7.562022 9.751052 7.1738677 -1.0378861 -4.4784093 -0.5794944 4.3872547 1.9300745 -6.54303 2.4847186 -1.8366777 14.042776 -4.0442376 -3.00381 -7.416606 -3.20476 3.0961657 -3.6223361 5.0952682 -0.97225416 -1.8535105 -6.110895 0.9081561 2.2602367 -9.134574 -7.097435 -3.4603035 2.5697129 1.6311656 -4.179352 -5.20986 -2.3640034 5.2628894 -2.55583 -3.8603265 -1.694831 -0.61148375 7.272838 -6.096751 1.1893096 3.5323322 2.2559848 6.23002 1.1326114 -2.4054613 -4.0900884 -0.32297093 7.2367525 -9.127324 10.364629 7.5828953 -0.3592921 4.538026 6.74496 0.4096583 -13.460673 4.7795644 10.704934 2.8691196 0.8413734 -1.2958162 3.4963253 5.5760264 -4.3981037 0.048491903 0.33186537 5.3903594 6.3986716 -7.84463 -3.965516 5.141222 -4.9851165 2.3060696 3.1035597 -4.2634215 -7.761633 1.8357613 0.3292413 -2.315946 5.122353 1.7120461 1.6879357 -6.841352 -4.595549 -0.7221172 -7.6803427 -4.6507382 -2.8369884 -6.930138 11.205776 3.672412 -2.5990996 -2.7004166 -3.8581662 -0.6961435 7.844833 0.5536517 2.1462495 -3.9350626 2.628318 4.4866176 -6.0723085 0.6657007 7.7203074 2.0000372 -6.0644264 -1.9839995 5.3726077 -0.71925884 -5.939265 3.4258738 -1.3451174 2.632422 10.663741 1.029648 3.7254984 -4.8584294 -4.1098557 -2.3392012 4.8538094 -0.58160186 -1.2822682 1.4738281 4.729037 -5.601165 3.0072258 2.7802074 2.5976627 3.9893425 1.5907934 -1.3412378 4.702661 5.6512322 0.22852342 3.9690855 1.2435874 2.7353103 6.9690537 3.2047486 -1.9244417 -1.0729307 -3.707749 0.3453862 6.8030133 -6.4740157 -6.014503 -4.7320485 -6.0956025 -1.5304724 4.432479 -2.3592029 -0.5080036 -0.41959438 3.132804 6.7221837 3.3638983 -2.441899 1.2563751 3.5213976 -3.1783872 2.7110753 1.1716429 -1.2564317 -0.32733876 -6.799384 -4.9586053 2.3013897 -3.590512 -2.465871 3.7180984 4.85011 -5.572403 0.80968 3.9215481 7.0065227 5.833708 -0.75637496 -6.545072 1.2109578 4.9421763 -3.9703991 3.7194374 -5.325484 -3.151878 -1.7523109 -5.0336084 2.056427 -9.5543 -2.2840228 -2.686896 0.58696795 3.732637 3.692791 1.3285514 -2.3307242 0.2760903 9.561645 10.776826 -7.34558 0.3398294 0.79635274 -5.6210613 -4.0375695 -11.330552 -5.0162463 -6.0548015 5.0849247 1.5011107 -5.050888 0.51138395 -0.9404876 3.7200775 0.07376047 3.6326666 -0.2333695 8.341868 -4.2752557 1.0358033 -9.370876 0.46192992 0.59542763 1.0915407 4.1863184	5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate is a member of the class of thienopyridines that is 2-acetoxy-4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the amino hydrogen is replaced by a 2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl group. It is an acetate ester, a member of cyclopropanes, a ketone, a member of monofluorobenzenes, a tertiary amino compound and a thienopyridine.
71581017	-2.0157967 46.81707 16.971992 -23.001734 -4.3581934 -98.46116 1.8962914 13.854093 47.343105 38.011505 18.414574 -36.286587 -28.75693 44.901585 34.372036 -34.724037 34.10518 -32.395687 -139.72835 39.530586 -28.361923 -76.17788 -61.554466 -44.91482 -56.808857 8.650166 14.637696 69.370415 -8.233182 -40.32137 4.1671977 -8.044616 18.402706 45.24549 104.93628 8.43991 -22.282883 60.23442 8.105348 -2.030696 -40.218395 7.4432096 -12.523232 -16.820679 -34.539547 11.15823 -2.3291996 33.948837 -8.451384 99.85652 55.187195 -25.611425 67.08049 27.467672 83.82008 -9.323477 -26.323069 31.162088 -27.180008 -28.256926 30.638214 -50.54122 3.6591802 55.006077 -32.83766 5.8154535 25.193731 8.112634 19.868141 -36.530327 13.893819 32.86225 -70.68413 29.644764 -5.886233 -25.229315 -93.806984 59.495403 4.3010297 -0.63506293 -51.973785 -32.2834 -30.045547 19.455019 25.879896 -6.2032523 48.73623 10.075043 53.173676 -23.431211 -7.19867 7.2702837 22.105474 12.253536 -11.020488 -26.108942 55.945816 13.25557 15.530305 -18.630028 53.598347 -0.699401 -79.2582 -12.789339 24.771267 31.150862 -2.0469036 -1.1557689 25.140387 35.256203 -43.638557 33.9825 -8.248293 -13.281265 61.33615 -47.12411 -34.614258 25.066069 63.326534 63.725887 71.571175 19.24631 -39.440712 -3.0817204 33.04094 -131.6828 94.85431 59.09657 -57.745087 59.447 15.617902 8.428152 -74.69297 87.506226 119.485664 17.262732 28.604567 -5.899404 109.48362 83.3853 -56.36322 0.39848238 12.855011 35.904285 117.180824 -89.849594 -38.948032 85.39129 -92.8879 17.701221 31.275911 20.544834 -81.766 27.76329 8.226049 27.277708 97.34367 80.61947 127.24863 -33.908806 -115.340355 16.637323 -48.49563 -23.792519 36.878834 -16.341412 132.82228 57.671726 -68.56639 6.0990744 49.107685 77.853676 32.900715 -6.1500726 -30.514126 -6.486532 87.77666 73.76494 -20.813698 -22.78974 -49.792984 15.340757 -61.988537 -4.680744 26.601519 -10.101797 6.0478783 -36.170334 17.054518 -0.41576102 27.74687 60.574448 20.881319 21.262573 2.714298 37.518703 25.17381 3.0689034 10.172311 22.69498 -1.1564145 -5.861456 39.944702 76.65016 27.209896 -8.328144 -8.578145 -5.178498 7.854454 45.049107 -8.827503 -4.7072554 -37.23625 -42.225353 -17.106262 28.284365 -0.99183714 1.1345806 48.18396 -33.48028 -15.533337 13.187818 -17.380613 53.519207 -50.116703 -32.504814 -52.779827 16.762455 22.329304 26.552824 4.8106766 22.065788 3.95423 -9.371111 -1.027363 8.588732 66.15119 -20.735523 -73.29701 -47.326923 -17.51738 2.5158427 0.21056113 -22.585045 36.387558 21.402882 5.46918 -32.240944 -17.359814 12.72433 21.246012 11.012652 -25.405218 25.259842 37.313812 33.244617 10.817654 -85.23705 -38.944046 9.974766 -37.141018 -55.18552 3.9208493 -6.640302 16.942348 -5.4875736 40.672096 31.454664 54.287483 -16.69069 -7.782749 0.111866884 18.839224 5.5233145 74.85609 84.60205 -6.033712 -34.81255 43.790268 29.392149 -15.166967 4.1828065 -15.890198 -5.3056536 62.92582 -44.237366 -28.377024 -28.262497 78.664536 32.0644 40.740948 -12.438632 89.587524 -0.76346123 23.921389 -76.67555 -9.528973 -2.9152188 43.757763 24.343676	3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(3-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol. It is a conjugate base of a 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol.
77411	3.2577024 7.9133353 -8.047249 -4.091106 1.195612 -0.603273 -13.839652 8.262876 -8.462492 9.832626 10.290046 -18.90172 1.8938737 4.8750844 -4.9412994 -7.095956 6.944926 7.896771 -18.96618 1.9498363 -3.4447916 3.057604 -7.3760147 -14.114845 -3.5891259 3.8053064 -0.67643577 9.78264 -14.135772 -12.873885 -1.7411337 -0.047182187 -1.3227684 10.607479 4.7153053 3.0583255 -5.7284164 12.879062 -2.2844307 4.666981 -3.7162614 -7.615685 -1.172866 1.8931781 -15.58165 -0.56880945 2.132411 -2.9971144 -5.440942 -0.9928797 10.524626 5.171531 3.723936 8.829939 -0.6398296 -6.956119 -2.0633128 -6.080867 -2.4986053 -5.896401 1.8637298 -9.348812 0.6846075 12.783285 3.3095095 1.8589569 1.3754784 -0.7593825 1.3323872 4.6307244 5.6966395 -3.804112 -6.5871444 7.463206 -4.866378 -3.1168349 -1.3562914 5.150636 9.830461 11.543877 -6.9040794 -8.767921 -2.6904457 18.193943 -5.1067557 -2.1053808 7.4245706 7.119025 19.385826 -9.31708 0.5607922 5.1403794 1.6363497 -0.27001762 -4.857263 1.4742837 3.7251265 -7.386992 3.9497707 15.019089 1.5815492 7.5558434 -10.921009 1.9523377 -5.327055 6.2352586 7.7793183 -0.84541607 -0.80563724 15.292153 -10.119383 8.400253 -8.810394 -3.8056579 4.8479104 -2.035201 -2.427201 2.4358768 4.988046 12.564541 8.671064 -2.2256656 -11.248515 -1.851768 5.476344 -10.679904 12.14995 14.232756 7.464503 12.122865 15.45684 -10.9609375 -4.1016703 5.267574 8.133414 -9.170079 7.8031816 2.7132783 11.377561 2.8681333 -6.121176 -0.06465178 8.78776 5.9329534 16.329395 -9.915446 -12.326676 17.564087 -12.304157 -3.3045163 7.932852 -3.0168476 -2.4285455 0.8763839 -3.1042252 2.1735072 4.0466933 13.711601 13.670161 3.0408812 -8.88764 1.6371143 -15.249422 -4.5420494 10.6909895 -6.030063 11.793834 8.5761 -3.6971765 1.7476206 2.6656322 5.408906 4.528367 -4.4054637 0.5983315 -2.8699288 16.66603 3.948786 -17.011251 -12.119875 4.987329 3.9489653 -3.0520601 -2.046401 8.389317 7.822376 -1.8719926 2.5465393 6.5358224 7.8181586 14.169099 10.748703 -1.3815886 -2.748868 -6.8262157 4.578665 -3.771504 5.787721 7.95221 -0.3222235 -6.563592 -9.254082 0.3992493 3.18652 4.6480255 -4.2579923 1.4275471 -3.703649 6.368266 0.212212 -5.3084373 6.4717 10.646081 -3.2124155 4.74872 1.8270128 -6.9572372 2.2718258 4.2137213 -2.6467183 -2.3456397 -4.517632 -5.8871517 -0.8451856 -20.489744 2.787952 -0.26288956 -9.640338 -7.3977423 5.7635403 -4.204408 4.0388827 -6.2020373 -2.1289153 -2.5349638 4.981911 7.441574 1.9078203 -0.018017858 -0.7067741 2.7358882 -15.769552 -1.9392734 -3.22735 0.748128 0.8664034 13.117423 -1.7959521 -3.7163823 12.987731 9.632642 0.8400291 5.1989093 4.4114227 -4.1115003 0.51241875 6.8985715 -13.664406 -6.3156815 -9.045641 5.6296906 -7.8440943 -6.7677207 -3.4579806 2.9381187 -2.7076502 -0.24463274 -1.0832379 7.1625977 -2.3400757 -5.2457633 -4.4517484 1.4312642 10.471075 7.281318 6.7818904 -3.6287317 1.0751747 4.9996295 -4.9907365 -10.520959 -9.832289 -9.704529 -5.845553 13.173361 3.2152357 2.5588121 -0.69846606 5.1028805 7.4490438 7.1762085 2.1695905 13.600005 -0.5417371 8.036351 -7.210812 5.895229 5.3290286 6.010035 6.3646336	1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazin-2,4,6-trione is a derivative of isocyanuric acid having a 6-isocyanatohexyl group at each of the 1-, 3- and 5-positions. It derives from an isocyanuric acid.
72193817	9.820137 21.82259 7.4893513 -13.330316 9.190921 -27.027756 -5.5512314 20.824944 0.65761614 15.323544 19.913553 -20.899992 -2.0272434 3.9117002 3.6853294 -13.664939 1.9706988 3.6910217 -36.72326 10.607237 -26.292976 -21.128546 -17.315565 -27.10597 -18.131134 14.196342 4.6419783 22.730347 -12.894302 -18.49544 0.17796427 -6.632527 0.85567194 19.60302 23.235964 12.800923 -1.1486194 30.441118 -3.160836 11.433282 -16.16142 -8.520827 -4.2793517 -8.965395 -25.060839 0.7415565 5.43037 2.4405568 -4.114938 13.269349 27.470453 2.473419 17.89862 14.162193 22.098236 -12.183824 5.409695 -3.0156755 -8.269122 -14.192555 4.2615085 -21.474901 10.518159 22.87206 3.6194935 -0.5294766 6.739953 -0.09729177 6.896968 0.36896262 -0.18858548 4.9909744 -22.260054 13.0302515 -4.011965 3.0466123 -17.688194 11.549929 6.85738 6.742221 -14.95879 -12.409589 -0.68146765 12.6311 4.700753 -3.7289748 16.485807 11.244995 25.544546 -12.320522 -1.8503941 5.308681 10.173424 1.3621342 -6.713626 -0.089964926 15.22219 -2.170933 10.075369 10.590572 14.466232 13.169647 -14.389929 -2.3841329 -10.068898 1.3388504 1.9321446 0.6049961 10.573469 28.976027 -22.28317 0.595231 -18.116287 -3.2255921 16.891241 -1.0943125 -3.6435792 3.2349672 19.0769 20.197636 28.57149 0.920275 -31.51941 -1.3686264 13.719617 -33.665085 32.965485 24.42973 -1.0092506 24.175169 22.682438 -6.4420176 -19.87522 21.250013 28.784786 -1.3039091 11.881141 2.3859782 36.517326 12.503137 -7.233813 -5.488794 3.9697328 20.411222 35.508007 -33.76203 -8.033111 34.498592 -27.67818 4.168819 17.629206 1.294456 -27.05812 3.9917743 -10.407518 8.167102 22.794727 28.729906 33.205475 -9.785607 -20.24932 4.3909383 -24.720432 -17.233387 15.685746 -10.495662 31.035215 18.711426 -21.222649 5.4352 9.977471 19.812468 9.455166 -6.8021936 -0.8175028 -7.43398 34.09741 13.896915 -10.191695 -18.522303 2.7512014 0.70700765 -10.921996 -2.211786 17.37138 4.524084 -4.9523296 -2.111932 9.323254 8.173461 16.053604 23.69738 -1.7187641 -2.8302248 -8.53862 5.737681 2.454362 2.5287542 1.542642 -0.5243042 -15.216484 -11.955732 13.721095 19.918024 4.791927 -3.6531098 3.4327729 -2.671654 13.336648 13.8585 -0.8589227 1.6840752 4.6477976 -4.079787 -1.7631663 9.428943 -10.958109 5.866205 19.941536 -4.1954145 -5.4780416 -3.3087668 -12.156059 10.711382 -32.260727 -8.961572 -8.210656 0.047265194 -5.1238375 5.2911735 -2.2304568 14.815448 -10.408256 -10.475619 3.0706189 1.6917732 27.813656 -4.043412 -5.0604553 -2.9247713 6.893095 -3.365474 2.1663303 -9.706612 16.924528 2.7330017 5.233836 -8.604215 -7.096454 5.1239777 18.726938 6.83999 4.877025 2.4618104 -2.3245628 5.534675 9.900387 -25.475126 -10.737832 -7.25908 0.41369647 -12.85733 -2.281829 -7.5508466 12.213202 -3.8397787 5.626661 -2.85886 16.690884 -8.708003 -4.362927 2.4643185 14.351405 1.3229959 22.856718 13.835026 -4.4774094 -17.590666 7.1085677 -0.67393565 -2.1620545 -8.767347 -11.532622 -1.7422199 21.0854 -5.022519 1.0284674 -7.6167173 12.520004 -0.6692866 23.24022 3.1736453 19.356215 -6.86886 6.704395 -24.252628 1.8199528 8.563035 9.600309 12.525687	(R)-3-hydroxydocosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxybehenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxydocosanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxybehenoyl-CoA.
9546749	6.7016478 13.647321 4.209279 -12.132595 4.4840655 -11.959034 -7.1669397 11.325765 -9.534885 8.706597 14.409683 -14.042387 3.8716364 -4.4452395 -2.9095664 -7.398703 1.6944145 12.3121 -21.26039 1.1981912 -9.2910795 -6.147384 -0.66117936 -23.053644 -7.6327934 12.620574 -0.020910233 19.017094 -12.1963825 -11.764105 1.6275334 -9.131591 -3.6262138 11.233995 17.744488 10.9485445 -7.699734 26.407526 -3.3414516 11.359223 -4.0385423 -15.459961 -3.6370218 -7.5364366 -21.221436 0.7808564 -3.1880665 6.8725924 -2.3297257 11.510046 15.894117 7.3090887 12.027787 11.131248 9.916586 -14.933389 2.2038715 -3.0328789 -1.6466844 -8.919833 -3.4580386 -19.990181 3.9891028 25.778772 9.13716 2.2428713 0.96280175 -3.3421814 10.542838 -4.394331 1.2947853 -1.0131208 -12.371833 11.469495 -4.414045 3.0359945 -6.3563204 14.65143 4.8276787 5.395791 -12.811631 -2.859593 0.76866484 14.494019 3.4264715 -0.5807865 7.3662925 7.3628244 25.49015 -14.161544 3.9297125 10.8941555 12.575332 -2.7734761 -2.4682477 -2.5202947 6.2913465 -2.6361334 12.498217 13.367384 12.134438 9.763346 -10.480049 -2.059741 -18.21476 8.376917 4.7085104 -0.29660323 7.713729 19.908377 -10.230463 7.388097 -18.497154 -3.4322748 3.531819 0.9039313 -6.8361125 7.506893 12.796753 17.108847 24.378262 5.7581444 -12.8232975 -0.65017575 10.53392 -32.58714 18.638647 23.844213 1.0477397 17.551903 23.051863 -13.427298 -9.373013 11.335827 17.754124 -5.1148195 9.093432 6.275684 27.4784 4.349929 -11.5658045 1.234682 0.17813858 9.668647 23.052149 -31.083788 -9.314396 25.394297 -19.483023 3.143924 7.389727 1.2712864 -15.760531 4.5564656 -10.455715 8.917978 12.984121 23.033205 31.25792 -4.4090557 -22.328676 4.8348713 -13.570375 -13.73659 16.220587 0.04877706 14.38169 18.934017 -11.678326 13.9614 10.055637 17.727308 -1.3270007 1.9697318 -4.7455325 -2.2497559 29.300842 9.8905325 -21.150026 -22.442215 1.974647 3.1018558 -9.505769 1.2760457 15.614283 9.298778 -2.7171226 0.26945677 10.1928 15.218013 5.622861 26.67591 -2.4919996 -2.4939773 -0.8374469 4.464803 5.1762424 12.647893 8.118974 3.6597447 -14.720326 -2.3663266 8.476395 7.9104233 5.9230533 -11.794759 1.184094 -0.51037234 1.344006 3.4792018 -9.321037 -1.2187297 10.048629 -18.105055 0.54693335 -1.1471899 -10.312958 -4.611568 19.623108 -5.886656 -8.012531 12.376966 -11.6518955 10.530783 -36.069305 3.6894999 -12.765256 0.32620096 -11.549735 12.289142 3.7346182 6.410814 -10.557225 -10.708759 2.4380684 2.6961432 25.597075 -1.4826565 -10.869202 -1.4905456 -1.3503172 -3.579399 6.774086 -5.599332 7.0972757 5.433855 2.9155533 -4.115735 -6.145865 17.020662 13.24716 -1.3352121 -1.6841633 1.8800094 4.513327 -5.48578 12.589348 -17.350233 -13.166729 -8.087264 5.399432 -11.432637 -1.7969029 -9.677586 14.148996 -1.2639847 3.6542838 -10.757169 14.766353 -7.5824857 -10.621277 -4.7934103 5.0658607 1.6922314 4.434016 25.683014 -7.8922424 -11.629406 14.191003 -6.6530986 -8.069409 -2.0134788 -8.668145 -4.1108923 17.631842 7.3331566 4.8939586 -6.419446 12.567097 9.600549 16.031553 3.1502774 12.991019 -2.3472342 9.866352 -12.796262 7.4186997 0.825638 6.5674105 10.901102	1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It derives from a linoleic acid and an octadecanoic acid. It is a tautomer of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
55285017	0.27232188 2.3457072 -0.55502343 0.25734258 -1.221386 -5.33812 -0.94240296 -0.7184903 3.2059 1.9310446 -0.431202 -2.0335705 -3.0336313 2.7234437 0.92101085 1.2483374 2.362644 -2.2995439 -7.8466 3.7128122 -1.9955064 -5.044287 -3.5167751 -1.2397176 -3.6213741 1.2987878 -0.611444 2.592447 1.2536279 -1.3390777 1.6262562 -0.42021823 2.2475305 3.8039217 6.4232426 -0.72912985 -1.7965331 1.8993908 -0.3753992 -0.269075 -5.3007655 1.3592246 0.82446605 1.072232 -1.0596309 -0.20019686 0.8973095 1.4628663 -1.6861129 6.253734 2.0186586 -1.75891 2.5140736 -0.1214955 3.3598015 1.0970961 -1.3132018 3.192878 -1.1966207 -0.844817 1.4402072 -2.8357565 0.41577572 2.742276 -2.1062431 -1.103438 1.5021379 2.3541243 -0.9492371 -3.0830543 -0.046444565 2.2224345 -2.9894311 0.5693158 1.2570136 -2.3065932 -4.3644247 4.5579224 0.7538868 0.66608655 -2.9210532 -3.0197506 -1.2766181 1.4851934 1.0546447 -1.5114751 2.4865959 -0.6494913 3.1255617 -1.6056272 -0.055682525 -1.4070183 -0.7027777 0.5301987 -1.4831954 -0.3424531 2.255213 0.06888941 -0.28779447 -1.9063156 3.3377578 -0.7522726 -3.8912213 -0.34494418 4.809943 0.9270776 -0.1673963 0.60474527 0.12668404 1.2024184 -2.325443 1.3753603 1.8127611 -0.27115214 6.149963 -3.6677418 -1.0705937 1.846724 3.8292565 2.398805 1.842164 0.27241945 -4.221288 -1.2732003 1.4418625 -5.543978 4.11981 3.2499042 -4.897653 1.9975166 -0.121411204 1.2194301 -4.2008953 3.276133 6.818796 0.9953429 2.5897932 -1.1915487 3.9537866 3.7773468 -0.8416544 0.5334851 1.132121 0.972036 5.157356 -1.0754464 -3.3955214 5.4337535 -3.8133035 0.63838845 2.8262188 0.97513044 -2.13795 0.9449604 -0.40309405 2.0633256 6.516352 2.4778092 4.544812 -2.3475735 -5.0951786 -0.76828253 -2.3101165 0.006549984 0.33152473 -1.3163081 8.656577 2.4074059 -2.6057746 -1.1701814 2.2038987 3.174312 2.5917997 -0.94234455 -0.50389564 0.81844896 2.7521796 2.8497236 -1.1034169 0.6135045 -3.631858 -0.050139446 -3.993662 -0.3845512 0.76863635 -0.55761266 2.8741217 -3.7842557 0.9608283 -0.63688517 2.4544759 1.7177869 1.1360211 1.4447523 -0.24857315 3.333208 0.9078205 0.63987386 0.98378974 0.2051191 0.5180769 -0.2933759 2.2264214 3.6801958 2.2335286 0.06769439 -0.3094795 -0.407961 -0.06405838 2.260209 1.2116659 -0.113770574 -2.358204 -0.6575134 -0.91365075 3.012474 0.6442131 0.34442908 0.50262314 -1.9026551 0.63679475 -2.432328 -0.43020853 3.174576 -1.1223795 -3.3128104 -3.3181534 -0.21336004 1.0264826 -0.027863726 0.9537227 0.5603745 1.1705046 2.4192932 -0.83017427 0.61592734 2.8976245 0.993647 -2.5488193 -1.661555 -1.9301397 -2.045954 -1.7253572 1.4175313 2.477183 0.4876029 0.4452992 -1.0640188 -1.1173139 -1.5614945 1.4980562 0.7279626 -1.8161252 3.0611434 2.1219869 3.2754686 0.61452615 -5.211456 -1.6020204 1.2249657 -3.2020743 -0.9401293 0.1531366 0.19815172 0.36924148 -1.7383654 2.6171227 1.1830596 3.1147585 0.97334576 -0.2963467 0.43070522 -0.0026723351 -0.28867477 4.9494605 3.4578884 0.7721351 -2.1883285 0.8533439 1.7833432 0.63991064 -2.0984077 0.8437392 0.5498793 2.25571 -4.177003 -3.04373 -1.4838364 2.8774698 1.1189159 0.87985694 -3.2748938 6.0431314 -0.5824201 0.96922815 -5.5069423 0.3289212 -1.5498352 1.4785601 1.2238667	D-lyxosylamine is a hexosamine that is D-lyxopyranose in which the anomeric hydroxy group has been replaced by an amino group It has a role as a plant metabolite. It derives from a D-lyxopyranose.
53355789	6.474989 7.239562 -3.8260322 -4.7767196 -6.2525268 -1.4211619 -5.1356335 2.2411046 0.808043 11.108227 7.9235544 -10.0443945 0.098576754 15.117076 1.5702837 -3.6172044 17.750874 -2.923854 -12.217365 4.0206842 -2.8980222 -13.1621475 -8.715508 -3.0029707 -8.629435 3.013331 1.4067459 18.627436 -1.7406338 -7.4740734 -0.095173836 0.5775867 -2.5842314 7.889173 11.437219 0.5120429 -3.4617574 8.112662 -3.943755 0.7475978 -4.2222643 1.8367053 12.241545 -7.516976 -5.324297 -4.529378 0.7584192 -1.9929624 -0.71762073 6.5227733 6.863753 -6.4221396 6.231463 4.3753 4.2047873 9.251573 -0.33425125 4.449379 -1.8207763 -0.3840204 7.2184515 -6.197698 -5.195464 13.647366 -2.9288602 -2.5072646 3.8885267 7.53902 4.8024683 -3.7365844 -2.7368813 3.5703914 -10.680581 -2.1887736 4.947189 -5.6570754 -4.8485956 11.127163 7.518025 7.9179716 -5.714131 -3.818342 -1.7572198 9.867438 3.6360826 -3.1550949 3.643902 -4.820022 13.58299 -7.1106625 1.1915567 3.6463447 -0.5524264 2.9495208 -2.707519 5.05191 2.699904 2.9718838 -3.4950562 -2.4751756 3.9826665 -14.383604 -10.56573 -0.78904366 4.097645 6.2077103 -5.3723755 -11.949528 -1.6028779 11.731577 -8.001981 4.3561783 -2.5759664 -1.8082044 6.2306585 -6.126689 1.8323286 -4.9208484 6.2267876 11.011453 4.9910455 2.7242742 -3.4295874 -3.8879533 8.166336 -15.629345 10.784333 0.93576956 -2.24494 11.741022 5.5348725 -2.3096309 -12.322479 3.6704147 13.089937 4.4789643 4.339335 7.78902 15.874375 12.579213 -9.897552 -2.6301703 -2.7194407 6.8719106 4.418948 -11.436319 -7.9906487 6.8797164 -10.317492 1.2369413 -4.9130054 -1.2827682 -14.755957 3.6388273 3.9594343 -2.772354 7.612723 10.327489 10.9223585 -8.65672 -8.631902 5.4744873 -6.132033 -8.559903 -8.8156805 -0.12500164 9.358044 6.7375307 -8.051014 -1.5394125 -0.34228146 7.0663824 0.16262095 2.2104726 -3.3309517 -6.618064 2.3156195 10.477626 -2.1858504 1.2613742 1.7801298 4.0330577 -7.233795 -2.0006318 8.026429 -2.6436684 -12.540703 4.738046 4.469227 4.3143086 10.503264 9.315842 3.6608784 -6.5713987 1.531365 0.94743246 9.330745 0.037382394 3.8465161 3.9970684 -0.7299922 -2.0514781 6.8934216 10.595024 -1.3537567 0.42399058 5.894588 -0.892312 4.740571 7.1647134 0.18815437 4.570203 -3.0481105 -10.234727 4.5802426 0.2430911 -1.7709601 -4.3525395 4.207415 2.7190523 5.928803 -2.159696 -6.680647 4.257323 -9.154613 -5.808095 -0.9670237 1.843347 -1.246276 2.8929992 1.5036452 2.0868654 2.7676206 -10.352626 2.4077933 5.0206976 9.267109 -2.6287515 -1.2943542 -11.064462 -2.2512398 1.5580887 -6.199282 0.09519352 -7.1461573 -4.1661115 1.2099316 5.472756 -2.1055448 -3.786465 4.1269 3.8805861 -5.5355177 0.32702628 1.5557661 8.897919 9.577235 -6.980676 1.3889691 -3.2284799 -7.484968 -3.3630269 -7.301998 -0.7364752 -7.1329618 -1.1030844 2.194888 -1.4076704 4.596788 -3.7121553 -4.349208 -0.18725452 0.6841375 11.185963 4.7893405 -2.857431 -1.431693 3.3761017 -1.2594097 -8.325977 -16.401674 -3.9711752 -4.148357 -0.2469804 1.4321196 -7.7652607 -9.67776 -1.0978229 13.249311 2.7002573 5.2823553 -1.7309948 16.781898 5.649249 -4.4649143 -15.65165 5.7469535 -2.0201383 1.4462615 11.183266	Lamesticumin E is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a cyclic terpene ketone, a secondary alcohol, a triterpenoid and a methyl ester.
25246047	-0.0429238 1.3274322 0.33258158 -1.0405574 -1.1618047 -5.801427 -0.88267845 2.5940197 -0.40851283 2.348384 3.7218435 -3.022758 -1.0778487 0.050718017 0.32118636 -3.3137884 -2.1936831 -0.7118993 -4.6523914 1.8691977 -5.485348 -3.8932867 -1.9005299 -2.9589562 -1.1247526 0.52791625 1.8217542 1.1598538 -3.193178 -1.9368579 -2.1846635 -3.334694 -0.9385716 2.7765884 1.2423289 2.0870674 -1.0545713 2.6016939 -1.5187228 2.672234 -1.5632979 -1.6081134 1.3830727 1.735416 -2.8583398 1.4994789 1.783948 -0.4975099 -3.0757592 2.5571954 3.1089938 1.7889427 2.7562099 2.857326 0.46115637 1.533828 -0.314685 0.49115843 -1.6322064 -1.2291026 1.1830305 -0.7688511 0.4372521 -0.42611927 -2.0650842 1.0546372 2.378161 0.46742606 0.7313708 -0.47928748 2.3244898 0.5739562 -1.3840139 -0.9226791 -2.618018 -2.2171762 -2.5945191 1.2570069 2.0297036 3.1393228 -0.4918353 -3.0885384 -1.5426147 0.6627114 0.61675644 -1.8771228 -1.9318842 3.519154 2.2506797 1.5292823 0.022628576 -0.08580505 -2.622845 1.3098695 -1.3671641 2.0669444 3.1294749 -1.5291507 -2.5040662 1.613656 -0.6075081 0.641109 -3.2337384 -0.70792395 -0.6007994 -1.083166 -2.1877756 -0.74349314 1.0123525 0.40413314 -4.9007277 -0.96748614 -0.19861975 -0.6195445 2.0982256 0.61311877 0.704685 0.112616345 0.05944276 4.194052 3.8122401 -0.3643191 -3.6205072 -3.0356107 1.0737622 -1.5155759 3.6739194 2.0872793 0.45224577 0.68592584 3.1076808 -0.5689068 -1.300404 1.7559232 1.594111 -0.26308286 2.7702067 -1.9168499 3.9137053 0.4786301 -2.0493822 -0.3048392 0.40002573 2.1356933 5.538991 -1.8766354 -1.202295 2.7501595 0.65747505 -0.34458247 1.337092 -1.401765 -0.9162512 -2.2193182 1.0436273 0.44948575 2.975957 0.2054695 1.7136054 0.83876795 -2.2407334 1.3223794 -1.8698323 -0.4768604 1.3439517 -2.7143936 2.841673 -0.06705639 -2.9003296 0.6021828 1.5126024 3.0074139 1.4788492 -0.6068076 -0.1628534 0.34496123 4.7116346 4.47632 -0.75942194 -4.0402203 1.3854382 2.6317325 -3.3318934 1.0251462 0.8677249 0.8973681 -0.8204965 1.0038542 2.0724485 2.0005715 3.50863 5.05754 1.6442542 0.5940367 -2.2200942 -0.30372813 2.558762 1.5774745 -0.9685352 -1.637224 -2.8385243 -2.859719 3.2135744 3.5121973 0.79318714 0.6181196 0.25276786 0.9549755 2.3629787 3.1650822 -0.8941495 -0.71857536 -1.0825117 0.65322876 1.6715864 -0.32225332 -1.9063892 -2.344078 -0.49959075 -0.63961905 -1.342858 0.66587347 -2.3628573 1.79741 -2.7324922 -2.7258205 0.0013094991 1.7466279 -1.0816426 1.6009438 -0.2963103 3.4422255 -0.88273954 0.98187846 1.534518 -1.1907928 2.3021863 -0.69987303 -1.8320012 -1.0713005 1.2721411 -0.70771915 -0.81039464 -0.71502644 1.6946064 0.3677174 1.9405435 0.005435668 -1.7224706 0.46117455 1.9301864 2.480361 0.30746192 1.8756338 -2.6841261 -1.0427697 1.4812379 -2.448238 0.56851465 -0.5878616 2.1570535 -2.1489491 1.3975877 0.33154154 -0.13819173 -0.74655414 0.9011126 1.4502751 2.5768998 0.15696317 0.8814803 -0.20854914 0.71283305 4.244494 4.4841805 1.1867667 1.6100374 -1.464872 0.8428894 -1.2926506 -2.0788715 -0.951646 -2.1982358 1.2068636 6.2364697 -2.3018377 1.5039592 0.12067853 3.6841316 1.4044023 6.3389363 -0.97300255 3.5609293 -2.5560603 -0.734641 -2.5231884 -1.740199 0.27234492 4.4622984 0.9995655	(R)-3-sulfolactate is an organosulfonate oxoanion that results from the deprotonation of the carboxylic and sulfonic acid functions of (R)-3-sulfolactic acid. It is a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a (R)-3-sulfolactic acid.
5281931	-0.69512343 1.036655 -0.0069442093 -2.196693 -2.907832 -5.524191 -0.75677466 0.23258501 -1.0951617 1.8149676 2.7229114 -3.0367365 1.7325008 -0.6102435 0.22105482 -1.2129109 3.057176 -0.9793383 -4.9828153 3.2897055 -0.5008507 -3.2317417 -0.0045934618 -5.794214 -2.2529402 -0.5322285 1.8447319 5.3631105 -2.013082 -3.6645827 -1.6496187 -1.4488318 1.0608276 4.2004485 2.26559 3.673726 -1.0085914 4.4483476 2.4290283 4.0240374 -1.6148442 2.1952329 -0.54625046 -1.1414088 -2.445237 -0.20327568 -0.3094864 -0.4208643 -0.7342745 1.9999597 3.5273018 0.18403053 0.82057196 3.635519 1.669109 1.1399622 -0.10509118 -0.08430451 0.24966776 -2.2697124 -0.00928162 -2.4383192 0.009736329 3.9429042 -3.1578941 1.3399203 1.7572694 1.2723484 3.1799564 -0.17750968 2.9128027 3.4239843 -4.21093 0.24588116 -1.9369462 -2.1802652 -5.52119 2.4574301 1.2735294 3.3524635 -2.8116548 -3.6352649 -1.8228574 3.3946319 2.9633281 -2.6716027 -4.432742 0.82638085 2.3980565 -0.1318305 -0.9953255 1.0276222 2.0944974 4.068824 -0.7093559 0.023391753 1.4961296 -2.7726057 -1.2501881 -0.97663665 2.37401 -1.8592792 -3.0883338 -3.3750982 -1.8574097 0.5622934 -1.8839453 -1.9465439 0.045362715 3.3290288 -0.28531176 -0.6687509 -4.8468356 -1.3044178 0.27353248 -0.75361514 0.2402653 3.5755608 0.7612148 2.532473 2.0108714 -0.473185 -0.06155304 -2.1858668 1.2113106 -4.1394978 4.9061856 2.6831179 -1.7205755 1.7020285 1.9306834 -0.57912666 -4.8204017 3.9928656 3.4562547 1.2391303 -0.4706474 0.7138062 8.155121 2.6376324 -1.395626 -0.03694281 -1.6109145 2.6212723 4.834936 -7.193321 -2.9528112 2.7652917 -1.0286222 1.1956258 -0.43548504 -0.6925329 -3.372521 1.7246938 1.2822479 1.4018353 3.3144608 2.7583482 5.665896 -2.3706684 -7.1773434 1.0641011 0.56286925 -2.1765 0.6399451 -2.7785885 6.278515 4.791676 -4.46354 1.0311742 0.7804033 3.370359 1.9983708 2.0976217 -0.31325322 -0.1578996 5.772991 3.8265817 -1.7977649 -2.536804 2.6161807 -2.2842977 -4.549761 0.895472 2.31549 0.6776712 -5.318028 0.5753362 0.5319837 1.2329124 3.8792295 2.7244284 3.235084 -1.4774797 -0.67271614 1.1640254 6.152035 0.34630555 1.7907637 -0.33119845 -4.1309214 1.1529574 0.8447176 3.8001664 -1.5784712 -1.7487018 3.1238234 0.72768044 2.084695 2.16644 -0.14186016 0.6361487 0.93407124 -2.8175306 4.642048 -0.35517305 -3.3907561 -2.207114 4.1218796 0.8631257 0.28884292 4.259435 -4.1185384 3.6651866 -4.6593423 1.8538309 -0.8652416 4.315945 -1.6537017 0.9879032 2.1485815 2.5522609 -3.498727 -1.9544759 -0.009667128 0.5382751 1.3671018 -1.4426892 -4.7025805 -1.3782355 0.43708298 1.5581906 -1.4417479 -0.06635055 -0.32524237 -2.8282824 0.014916092 -0.06958857 -3.398679 -0.79898494 3.7768734 0.59152883 -1.5055864 -0.23187113 -0.124026805 -0.15207142 2.906194 -1.7286569 0.05047305 -1.8659685 -0.48150814 -4.8770585 -0.7574345 -1.283886 -0.73607206 1.0530881 2.4822502 -0.02840824 1.3259282 -2.676754 -1.8082262 -0.004030049 4.2526875 4.2680435 1.3169845 1.2852299 -2.1321585 -0.7931159 -1.4465108 -0.6939374 -5.4447236 2.4496808 -0.2048833 -0.88640785 0.6906992 -0.6541566 1.953136 -0.4842229 1.7461104 -0.471305 5.8259788 -1.3765762 2.4675808 -1.8168374 -0.3966739 -3.6203454 0.9815466 -0.2151458 4.1631026 4.1353827	(2E)-3-(methoxycarbonyl)pent-2-enedioic acid is the 2-(methoxycarbonyl) derivative of (Z)-glutaconic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid and a methyl ester. It derives from a (Z)-glutaconic acid. It is a conjugate acid of a (2E)-3-(methoxycarbonyl)pent-2-enedioate(2-).
756	-0.58446306 1.3846376 0.22544637 -0.3522864 -0.9273598 -1.5633698 -0.6523326 0.6081227 -0.84781307 1.8109385 1.8055372 -1.0744487 0.1624782 1.2370071 0.30614507 -0.41799372 1.4628006 0.57119304 -2.3373942 0.674184 -0.20313582 -0.7371166 -0.98907644 -0.9152166 -1.1839277 0.4280842 0.6627755 2.2087264 -0.39027622 -1.0329844 -0.16477866 -1.0191679 -0.20013255 0.9669913 2.4807937 1.6247015 0.10073244 1.0271717 0.058873057 0.31003886 -0.055546314 -1.1597713 0.05894774 -0.19267134 -0.83363664 0.9539043 0.6861782 0.30351427 -0.16264078 0.8866506 0.6748628 -0.099891804 1.1372895 -0.18103607 0.14817977 -0.01746459 -1.1619776 0.0299474 -0.26457158 -0.514223 -0.22102019 -0.35252997 0.081173524 1.0631554 -0.52310616 0.2228466 0.34812975 0.22561345 0.8981803 -1.5195453 0.6701411 0.7928374 -0.28895026 0.35226166 -0.21689256 -0.27558246 -1.0019755 1.2317533 0.17649274 0.6465673 -0.5884975 -0.8108132 0.16776651 0.518132 0.06266448 -0.04992126 0.21421891 -0.19421098 0.9671656 -0.5482859 0.10861965 0.73444474 0.83374363 -0.018503204 -0.21254915 -0.18673621 -0.08146696 0.07890427 -0.12109217 -0.5546121 0.7107215 0.017616808 -1.100487 -0.5610035 -0.66441643 0.38264665 -0.21578707 0.40428954 0.8342925 0.30981538 -1.038147 -0.46825933 -1.2607822 -1.0776677 0.42774975 -0.437621 -0.533122 0.9636067 0.11676861 1.4080485 1.1220655 0.7148999 -0.0998091 -0.17647839 0.5916236 -1.9521576 1.5310372 1.063643 -0.6800326 0.6413969 0.5756904 -0.05428665 -1.1928083 0.6230216 0.91437054 0.20786096 0.7494805 -0.27749807 2.4583762 1.1439948 -0.85934085 0.28173298 0.6237834 1.1344799 1.5413686 -1.4732757 -0.76430786 1.6468364 -1.4202411 0.18708265 0.6698235 -0.111359105 -2.0924082 -0.23230755 0.36373973 0.17013276 1.1904496 0.70378363 2.2489805 -0.5946226 -1.7498097 1.4502163 -0.16852048 -0.77141416 0.78343326 -0.0584262 1.1531501 1.0739579 -0.9705002 0.20511624 0.3516162 1.6365142 0.18554062 -0.4019749 -0.746934 -0.13056569 1.3492274 0.70962846 -0.63899535 -0.597193 -0.2256483 -0.5202087 -1.3549612 0.07671105 0.45866677 -0.61518806 0.0040757805 -0.030196503 0.06584646 -0.30846357 0.9957301 1.4413664 0.65635383 0.16324893 -0.13801114 1.1693804 1.0112389 0.054202527 0.5749347 0.6128445 -0.30890834 -0.26229024 0.84167737 0.73958844 0.6119045 0.117594436 -0.05777406 0.031045645 0.57828224 0.27786815 0.03739654 0.6293476 0.77011573 -1.442462 0.03137382 -1.18302 0.41566467 -0.12553325 0.9086469 -0.69135994 -0.20999193 0.9872116 -0.7000951 1.0234869 -0.68463016 0.34570056 -0.67110115 0.20407265 -0.6493042 0.23574775 0.13907337 -0.19937497 -0.023704335 0.032181844 0.009476458 -0.5269599 0.4228074 -0.9066949 -1.3271605 -0.76065326 -0.9106245 -0.44373977 0.008212782 -0.64520866 0.50115484 0.57405573 -0.8461252 0.6125326 -0.4090913 1.3509341 0.9900923 0.6600423 0.21472657 0.59243274 0.77062714 -1.3471125 0.99132955 -1.2531811 -0.63784623 0.06796327 -0.24890831 -1.3034447 -0.28284827 -1.0767192 -0.4077214 0.2326248 1.6033361 0.11669093 1.2155113 -0.18497771 -0.7185408 -0.1545882 -0.41323638 0.3463865 0.713557 1.5886327 0.24614382 -0.093672305 0.50559497 -0.37985846 -1.7742631 0.5156802 -1.2803609 -0.06361976 1.3573451 -0.4229363 -0.153752 -0.08465171 1.6270888 1.5330381 0.095714256 -0.31938356 1.1862507 -0.024679124 0.077404276 -0.27538633 -0.20311245 -0.0126395 1.3298883 0.5088862	Glycolaldehyde is the glycolaldehyde derived from ethylene glycol. The parent of the class of glycolaldehydes. It has a role as a fundamental metabolite and a human metabolite. It is a tautomer of a (Z)-1,2-ethenediol.
27661	3.4002666 3.1883082 -0.19563442 -1.4279764 -1.6383435 -5.3797054 -3.9940157 0.8895491 4.046333 3.1463218 3.2429307 -1.5448062 -1.646973 3.545415 0.42639768 0.971924 1.7102873 -1.5453787 -7.481446 4.204573 -2.9721942 -5.6717467 -6.1787024 -1.9688625 -6.1341133 -0.49789077 -1.5416129 4.459361 0.56831086 -1.0457363 2.7784386 -1.7484053 2.05122 3.1801658 6.5559735 -0.40248823 -1.4632865 4.229284 -1.8942398 -0.98034227 -6.4340525 1.3883834 1.15325 2.2125714 0.08343628 -1.3146211 3.9281757 -0.9891631 -3.802945 4.62738 5.0545287 -4.4433355 1.9281487 1.6706401 3.306507 0.16608146 -0.21217896 3.323963 -3.2814722 1.1905049 2.9792652 -3.3502386 -1.382954 4.363471 -0.37322176 -1.0726796 3.4723456 3.4615333 1.7805141 -3.7400074 -1.0992796 -0.8336119 -0.639359 2.0399508 1.8042912 -2.9615366 -4.482095 4.458005 3.1570442 -1.0505368 -4.6724324 -4.3064904 -0.8712765 -0.14777881 0.32834807 -3.7943192 1.2709363 0.049148083 3.746643 -0.5947045 -0.08016381 -0.4489248 -0.893527 0.6572584 -4.702313 -0.22408324 3.3718877 -3.538028 0.050709814 -2.4769814 2.9111876 -0.5430416 -3.914583 -1.4778645 2.8045952 1.7027607 -0.33898076 -2.9287453 1.3683404 1.5435963 -3.5253904 1.2575817 2.4935887 0.5716326 7.1498356 -3.3258781 -5.3188424 0.28729844 5.4476695 1.4804333 3.490905 1.326815 -5.0680223 -5.5607796 4.798923 -7.503264 5.468321 4.040184 -4.622576 1.5491027 -3.2621922 -0.40924352 -5.405492 3.8893623 4.841932 2.1273403 4.705517 -2.222136 4.3247924 3.9409943 2.3183157 0.14975287 0.21950985 2.4722843 4.3123507 -0.90895534 -1.3080547 7.986309 -2.6728864 -0.052546866 1.3816074 0.7807616 -1.2902056 -1.3972809 1.4678173 2.4791265 6.2828364 3.2300143 3.2879748 -0.87128294 -7.37925 -1.3700662 -3.6811888 -0.068564914 -0.61996925 -1.663433 8.376275 4.19133 -5.394166 -3.153616 3.7111573 3.0926745 2.8802574 -2.351755 -0.8580319 0.3967352 6.2492943 4.4160666 -1.6498259 2.0776486 -4.0133915 0.86455935 -6.012143 -0.16515304 -0.2928033 1.3570988 3.2594314 -3.1774232 2.3033695 -1.1674728 2.349389 2.40924 0.09923698 1.4282553 -3.2080393 2.7341807 1.5626855 -0.35123384 0.9001459 0.6774249 -2.2293653 0.18590772 3.0424864 6.774524 3.4709296 -1.024743 1.6075193 -1.3584204 0.21429057 3.626098 -0.6770184 -2.5713983 -3.475773 -0.7689195 -2.2368176 2.3300834 2.8878727 -1.5699834 -0.10103787 -2.126747 0.7278221 -3.1459181 -2.32413 2.6809797 -0.88287073 -4.071315 0.2486241 -1.1484007 0.795725 -2.3411465 1.4471506 1.0864047 2.135083 3.6897516 0.76037294 1.0011984 0.43124723 1.9411191 -2.547022 -1.070159 0.25089276 -4.1463547 -3.1046958 1.5088996 4.1222973 -0.33555457 3.2291045 -0.104441196 -2.9131188 -1.600763 2.0703206 2.9771743 0.48970568 -0.022932827 -0.68989384 1.4669017 2.82804 -6.9891276 -1.5140051 -0.7112556 -2.3033326 -0.8454758 1.3589123 0.23171291 -1.1567018 -3.575107 0.18337536 0.6658311 4.1713715 2.7613184 1.3654805 0.4504657 3.3074958 1.6322594 8.85036 1.8956144 4.4752812 -2.780566 -0.70439893 2.0868645 -1.9045266 -2.9395704 -1.2878503 2.2533896 1.9294792 -4.770806 -4.095234 -3.5007157 2.4170172 0.35589337 3.589033 -1.3812907 6.6994905 -1.5890939 3.1956806 -5.5908465 -0.47968647 -2.8768709 1.3157607 1.9642403	Isosorbide mononitrate is a nitrate ester and a glucitol derivative. It has a role as a nitric oxide donor and a vasodilator agent.
8030	0.5284038 2.5953987 -1.2231648 -1.0530751 0.51417 -1.537903 -2.0172403 0.58808124 -2.5229752 1.4197611 0.26489568 0.1840296 0.6836065 1.4335021 1.1711961 -0.6881495 0.4680316 0.6346962 -0.9049764 1.5201718 -0.8838781 -0.07592722 0.035624713 -1.0822138 -0.42622972 -0.055662572 -0.7420728 0.8458922 -0.07644954 -1.2453865 -0.9327066 0.7760372 0.3276299 0.40156335 -0.34354147 1.1035019 1.349237 -0.013962237 -1.0751718 0.058229923 -1.144103 0.5608387 1.8082427 0.361772 -1.0711969 -0.27142635 2.5536613 -2.2455482 -0.5358907 -1.3882505 1.5714058 0.41587335 1.4202881 -0.10145025 -1.4647537 -0.035344236 0.005549237 -1.3794066 -1.631731 -0.54757196 0.2905354 -0.4656371 1.06893 1.4788295 -0.66318977 1.2568699 -1.5279988 -0.36685213 -1.1614097 0.36740267 -0.23526575 2.535556 -1.3713934 -0.4853782 -0.94615936 -0.7888113 -1.2398574 0.71593696 1.3512222 1.5423505 1.1327481 -0.3476172 0.886371 0.31608087 -1.240399 0.036252916 1.0784624 -0.7290599 2.5468912 0.32405257 -1.5507343 -2.42822 -0.6895394 1.3430219 -0.38609606 0.5685525 -0.9004964 0.090888456 -1.6288431 -0.1157633 -0.68056977 -1.9502695 -0.62840796 -1.0657618 0.5820843 0.017896637 -0.59203637 -1.5440536 0.5663519 0.05876971 -0.35765368 -2.0395725 -2.0196013 -0.7270193 0.3045533 -0.986656 1.2374927 0.83416355 -1.2248068 1.4037206 0.8575056 -1.5887028 -0.7188036 0.6902605 2.7213635 -2.368647 1.4563638 0.6099612 0.92889553 0.38728696 1.8006195 -0.30344945 -2.0560498 0.7669889 1.6691318 0.013297185 -0.8926174 -2.143995 -1.2509964 0.58494335 -1.1053978 1.0746093 0.29302287 0.6638366 2.6815097 -2.0864787 -0.1576604 0.44403678 -2.2823102 0.89475197 2.9758296 -2.5904257 -2.0948167 0.80616647 -0.45155764 -0.84451014 -0.02555053 -0.26334262 0.41196227 -3.1786747 0.42438754 -0.4847285 -2.6405592 -0.43199435 0.05756426 -0.42047918 2.950911 1.0262893 0.55643344 -1.3580679 -0.6642251 -1.3971123 2.2931793 0.7367304 1.7049367 -1.7323701 1.1637992 0.065062396 -2.4022276 -0.1855607 2.8949199 0.41319087 -0.983454 -1.1490335 1.543049 0.45573238 -2.2794986 1.1335878 -1.6074464 -0.48667455 3.5361507 -0.92069066 0.2478534 -1.4110849 -1.5010115 -1.3881276 1.0188155 0.061015178 -0.8693827 -0.23400696 1.2776333 -3.324418 1.1199853 0.48680234 0.26662314 0.13123989 0.35034242 -0.7427486 1.8275484 0.91156536 0.8177278 2.5118484 0.8174887 1.4072076 1.5542705 0.6456915 -1.1817473 0.58784795 -0.6806233 -1.5415671 1.3256121 -1.9285377 -0.8525872 -2.0139241 -1.858434 -0.0020620972 1.7415023 -0.24825075 0.10782796 -1.1278679 1.077572 2.2191665 1.2658468 -0.50556815 -0.23608153 0.42904276 -2.0406826 0.14495885 1.0323972 -0.24242097 0.13458598 -1.8789417 -1.0326965 0.33044916 -0.6120182 -0.017543554 0.8452433 -0.17534104 -1.2368668 1.2394409 0.396222 2.4558425 1.0739888 -1.2193558 -1.2821083 -0.103611164 1.6254647 -0.2591151 0.32410598 -1.9860857 -0.60803956 -0.19197282 -2.1780875 1.1020235 -0.99365854 -1.2074909 -0.5963621 0.8202745 0.26970297 2.065606 -0.06977121 0.18214552 1.3951657 1.8241053 2.1011353 -2.0105627 0.78863275 1.4396466 -1.1809033 -0.60702235 -1.3906 -1.3100411 -1.3641503 1.7268307 0.31555945 -0.44426364 2.2234664 -0.090450615 -0.12412495 -0.66121507 0.8507948 0.3301451 0.7293211 -0.37466365 0.2961668 -1.5989709 -0.19252467 1.2800317 0.36722434 0.11142731	Thiophene is a monocyclic heteroarene that is furan in which the oxygen atom is replaced by a sulfur. It has a role as a non-polar solvent. It is a mancude organic heteromonocyclic parent, a member of thiophenes, a monocyclic heteroarene and a volatile organic compound.
8257	0.98245543 -0.7481145 0.3804438 -0.45983443 -3.5258274 0.746561 -0.34756345 1.0641876 -0.83669746 3.5556726 1.6419135 0.9316281 1.7011013 2.8661208 0.5184731 -0.2535929 5.971186 -0.73178726 -2.8446178 0.074850015 -1.3951958 -0.9300573 0.17549525 -2.6025746 -2.9275372 -1.9011481 1.3824276 4.211989 -1.5305811 0.02101843 -0.36885464 0.5819317 0.6167302 2.861352 2.4026728 1.4092734 2.0249906 0.7575951 -0.84453887 1.0390432 0.4658697 -0.9865381 0.86717236 -1.3480386 -0.20787814 -0.52571964 1.5622807 -0.92732835 -0.28801292 1.2492532 1.4241261 -0.15872467 2.6516857 0.46729815 0.8369915 3.568167 -0.38693202 0.72031546 0.2546558 -0.85894424 1.8914275 -1.7901391 0.38310766 3.8042493 0.63674796 -0.80290216 1.3245856 -0.15647778 1.9065862 -0.705763 0.31509465 1.8805937 -2.1314855 1.8018154 0.5374753 0.82522935 -2.2917907 1.0671815 1.8086412 0.49287874 -0.90208656 1.1739181 1.2983894 1.9289767 0.8367334 -0.8096063 0.3874967 0.03867037 1.9469424 -0.32400557 -1.0454386 0.26666075 1.2680422 1.5102584 0.03477329 0.8071302 0.7642059 1.3581518 0.92451495 1.0691676 1.392354 0.08551124 0.57393336 -0.09389357 -1.0787711 0.68223476 -1.7949846 1.5220531 2.0641282 1.9809588 -1.5888568 -1.7414453 -2.8732376 -2.281537 -2.351025 -0.06634145 -1.5827477 -0.23560557 0.9669555 1.2895015 -0.06764558 0.0021552127 1.0879307 -0.84098125 -0.69837576 -2.1328163 0.47436303 0.33173186 -0.7567154 2.4673045 -0.07285942 -2.446496 -2.6055713 0.22125092 0.64369977 -0.38533196 -0.27525243 1.3693733 2.3513622 0.6787601 -3.0628266 -1.0632715 0.90822065 1.7786235 2.2081606 -3.951938 -1.5430777 1.564057 -2.912363 0.91770154 -1.2565238 -1.6688273 -3.3744195 3.2699854 0.8343173 -0.2884961 -1.9735365 2.489692 2.5291014 -0.79064274 0.3542343 1.9241797 -0.8662038 -1.6502147 -1.7237991 1.9690471 1.291333 2.8851128 -0.37007457 -0.7076696 0.7222642 2.5583522 -0.88320386 -0.45890978 0.68482506 -1.4880134 2.8186986 1.6904279 -0.30483335 1.3812212 2.1331072 -1.5233872 -0.031035125 0.5763489 1.273021 -1.3549702 -2.3963292 -0.06909938 0.06531981 0.11214812 1.4841477 0.8882499 0.64669347 -1.0061512 2.2784016 2.751649 1.1453458 -2.057144 1.2619216 1.3560352 -0.2824719 -0.26403174 1.5117431 -0.02028247 -2.6711752 -0.3674698 -0.62310797 -1.7226821 1.2098258 -0.55248433 1.5835979 1.7404003 -0.45911482 -0.21321797 0.8109659 0.5240619 -0.020128794 -0.11544162 1.9679779 1.2796023 0.8518245 0.7467866 -0.21954076 0.9850148 -3.1866856 -0.33228293 -0.763909 0.77484035 0.7124976 0.18418652 0.56534004 0.7148876 1.7295868 -0.6730541 0.43270266 -0.17170508 0.96605146 -0.62442654 -0.35090294 -2.3685215 0.35249668 1.370023 1.8665783 -2.011342 0.038043942 2.0637178 -0.298496 -0.6081041 -1.2557336 0.6628404 0.4079903 3.0756967 1.1637818 0.7641179 -0.18102896 -0.52272993 0.6538456 -1.4195051 -0.25475147 0.71319497 -0.56955147 1.9410615 -1.6726255 -2.5859537 -1.4727727 0.009231903 2.1878784 -0.065962225 1.5886109 0.5902562 -0.85462654 -1.0779617 0.30214497 1.2007686 0.3398868 -1.4481319 -1.0412639 2.8414633 0.25549456 -1.1211131 -4.423973 0.18458031 -3.8991878 0.21209669 0.2847408 -0.9477818 -2.115405 -1.8272362 2.2705986 2.1582723 1.954196 0.7920981 3.481923 -0.41366595 -0.9298693 -1.8858861 0.19485706 3.1277108 0.46858037 0.33321252	3-hydroxy-3-methylbut-1-ene is a tertiary alcohol that is 3-methylbut-1-ene carrying a hydroxy substituent at position 3. It has a role as a fragrance, a pheromone, a plant metabolite and an animal metabolite. It is a tertiary alcohol and an olefinic compound. It derives from a hydride of a 3-methylbut-1-ene.
23462	-0.1428206 1.7173371 -1.1466303 -0.7863657 -0.31178808 -3.1359353 0.7375972 1.0742472 -1.4347304 0.6527297 1.1965253 -3.615305 -0.25380725 -0.5831236 -1.4550297 -1.1187253 -0.46642357 -0.23657903 -3.6884592 3.045183 -2.84046 -1.5669148 -2.2214425 -2.2585735 -1.0721358 1.8902447 0.22688173 0.23325218 -0.8829966 -2.3122823 -0.12958696 -0.74685365 1.4572469 2.532859 1.4752806 0.7378279 -0.6666384 2.8861454 0.12215023 3.5011978 -1.4932112 -0.38111842 -2.0141096 0.17539012 -2.5444155 0.72889113 -0.22781241 0.31236467 -1.8551372 1.1583409 1.0258183 1.0380561 -0.56338143 1.2146612 1.8166212 0.8151527 0.2755337 0.801379 -0.68993586 -1.4049659 0.0973178 -1.808586 3.2504559 3.1395128 -2.532155 1.6344945 1.0657545 2.226091 -0.69891053 0.8282701 0.91597855 1.8865302 -3.3327858 -0.7994457 -0.8647732 -0.65065086 -0.7840248 -0.22544457 0.5082927 2.5011215 -2.0159154 -1.2338077 -1.6517314 2.5443695 1.1717622 -2.1811583 0.26295558 2.2172418 1.1843052 1.3313209 -0.7878941 0.22583935 -1.5813321 1.9268558 -1.348836 1.2488637 0.34661186 -1.0715597 -0.77352285 0.8397055 2.4470053 1.0590965 -1.3916622 -0.8488623 -0.70507586 -1.723595 0.54535687 1.6591917 -0.32816178 0.57292604 0.34253606 -0.6451584 -1.6221694 0.22049099 0.68906367 -1.2633276 1.7191455 0.87518775 0.82514614 1.7931559 0.51726407 -0.10942013 -2.765856 0.11961989 -0.41226506 -0.8493277 2.8014324 2.238474 -0.15571882 0.1792168 2.6536708 0.4754643 -1.8949041 1.6815065 2.8113098 -0.62951547 -0.38158554 -0.056930795 4.4781437 -0.404881 -1.4621857 0.16381037 1.5484707 1.7432672 3.8159897 -2.9686334 -2.1863027 2.6714447 -2.145494 1.3299433 0.739552 -0.21157596 -2.5238702 1.0065156 -0.4578435 1.2695363 3.8655434 1.7939103 1.2817038 0.055090837 -1.3697823 -0.45986602 -1.532182 -1.4254804 0.6704995 -2.8529918 3.891318 1.5065259 -0.35563245 -0.7157957 -0.78313565 0.602072 1.5036968 -0.26841295 -0.41771093 -0.57863843 5.380562 2.5924113 -2.5774856 -3.520929 2.1491764 -1.9990852 -1.5457714 -0.38471153 3.3671622 1.438514 -1.2328643 -0.37896594 2.4498427 0.8426874 3.681941 2.5132844 0.6946873 -1.7035128 -2.0413182 1.3188176 1.4324694 0.96469104 1.0693618 -0.8038919 -2.3291585 -1.2574569 1.7569227 1.5471113 0.0929655 -1.044591 1.557479 0.55939 1.4763598 1.9558796 0.67462903 1.1745298 -0.11292259 0.42264605 2.2031627 1.0686728 -2.2269986 0.27635399 2.1350648 -0.30746767 -0.48167455 0.33747253 -1.2978917 1.7667818 -4.8294187 -0.9847187 -3.0169058 0.44587222 -1.5776845 1.9263579 0.25205457 2.27769 -2.5522316 -0.63052726 1.0261681 1.045821 1.3936638 0.23102605 -0.6907974 -0.46835932 1.5577604 -0.9917686 -1.0595039 0.24777815 0.23122178 -2.1793444 -0.8852622 -0.99712765 -2.1919158 0.2466614 2.439879 2.1872628 -0.039161533 2.8785892 -1.4156735 1.0148113 1.7312241 -3.9447215 1.4300959 1.0175214 -0.83839405 -2.2826824 0.48944855 -0.8106626 1.3351729 -0.09485075 3.3098142 0.80369514 2.1793392 -1.2328161 -1.3873553 0.7205598 2.2873485 1.1359009 2.774095 -0.60079396 -0.3109026 -0.45893478 -1.8947624 -0.861242 -1.9166571 -1.4497836 -1.4306352 0.15001506 3.2598171 -2.468617 0.6290217 0.51585865 0.89857197 -0.94700336 4.310252 -3.171321 2.7065613 -2.1185133 -1.8379192 -3.6726768 -1.1790293 0.5491192 3.268862 1.404891	L-cysteine hydrochloride hydrate is a hydrate that is the monohydrate form of L-cysteine hydrochloride. It has a role as an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor, a flour treatment agent and a human metabolite. It contains a L-cysteine hydrochloride.
102571774	5.3577027 9.107249 1.6430789 -6.364405 -3.2522304 -6.584166 -7.4212914 1.5855216 -10.470057 7.386774 13.121664 -6.1365905 5.0034046 2.7038805 1.7215381 -4.5655146 5.581324 5.023397 -12.2157345 3.5898237 -2.0605674 -2.9727588 -0.39544523 -8.817393 -6.067052 4.8533936 4.4287834 11.797581 -4.9976726 -6.5299497 -0.9019761 -6.415008 -4.751941 4.5242577 14.398246 7.2325926 0.70204484 7.385267 -0.025188297 5.674176 2.111243 -8.570643 -1.2883835 -0.30515748 -7.6553545 4.024858 -0.43721113 1.1424787 -3.578365 2.8288796 8.786604 6.0349007 6.7892914 6.396776 1.3328013 -4.4848814 -1.674543 1.1252553 0.5245894 -4.5969863 1.1956866 -8.777211 -1.3469847 10.599929 2.560663 0.9657875 3.2995193 -0.22436845 4.7098627 -10.577917 5.751017 -1.1246343 -5.3932843 -0.16299964 -2.3497396 3.4468918 -4.453446 7.6159644 3.955626 3.5221868 -3.8022 0.6341049 2.4172795 10.70051 2.149504 -1.9534184 -3.317619 -0.68265915 9.218789 -6.7071023 2.4259248 2.791269 7.046929 -2.7414167 -2.6692705 1.0162773 -1.3443142 1.1320832 -0.5109462 2.8722157 4.554678 -0.21704684 -5.8115034 -2.5083537 -6.802709 5.6431904 -2.0196247 1.5454338 4.338602 5.913151 -5.051364 -0.5756273 -11.490156 -5.191544 -0.8699845 1.9702357 -7.8251276 7.79488 6.3810678 9.272889 14.023606 -0.8427099 4.3054485 1.6559912 9.128183 -17.41952 8.982691 12.568459 -5.2577295 8.821216 9.739275 -6.7157946 -4.520179 2.1928291 7.876257 -5.469228 3.0391612 -0.97751087 11.446008 3.8661737 -1.8285427 0.26564896 3.10708 5.1998725 8.211939 -14.464424 -3.207553 8.39358 -6.0265036 -1.5620723 -2.2748108 -2.2656603 -10.57186 2.173167 -0.68494636 -0.49825466 -0.97547984 8.046183 12.89172 -2.8628855 -10.671071 7.288211 0.38484973 -5.202404 9.363746 0.2508262 2.2756333 9.975101 -3.0835693 5.1459594 -1.6060331 8.238398 -0.99941874 3.6349401 -1.3516752 3.2081468 11.078119 3.1681266 -5.0690255 -5.427169 1.917057 2.7121198 -6.4293985 -0.4147628 6.685219 1.8648213 -5.261925 -1.757102 3.971015 7.057032 2.923798 10.912017 1.3904243 -2.4793577 3.2921758 6.327979 7.5196533 3.2917783 5.852234 2.0174286 1.3539102 2.214774 1.9009317 -0.33014786 3.3476532 -4.4735494 1.3743331 -5.665928 4.4482145 -2.5648546 -2.6580687 2.8641257 7.4165206 -8.132494 4.880778 -4.3858304 1.699715 -8.356358 4.726706 -3.7893171 -3.1712854 8.851563 -5.569995 3.772415 -15.107009 4.9108806 -7.634134 -1.2253397 -4.3352146 5.4097114 4.6521583 1.9982693 0.36498043 -4.917133 4.50548 -1.4510099 8.251163 -4.386835 -7.4714794 -7.753227 -2.9885716 -1.132357 1.845083 -3.986733 0.6527494 5.4678392 -3.6261673 1.0384086 -4.626064 11.057064 8.871508 2.462169 -0.7611031 2.2575526 3.5432076 -6.1566277 9.9885845 -1.101415 -8.778041 -5.77885 6.070106 -4.8830853 -3.6555276 -4.135398 1.936362 3.8073428 8.344521 -3.0793598 8.870809 -2.1382911 -4.2175603 -1.858554 0.45531327 2.4023077 -1.382244 11.682145 0.90049005 3.1938322 6.8228383 -4.8176785 -7.7636037 7.260037 -4.155589 3.2449076 7.6972146 7.619175 1.3636217 -4.093687 6.9058366 7.0327253 5.956674 2.5589764 4.556152 -1.8660653 2.596138 -0.7876022 0.89879 1.8941426 1.5886946 1.3819695	18-HEPE(1-) is an icosanoid anion that is the conjugate base of 18-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an icosanoid anion. It is a conjugate base of a 18-HEPE.
52931139	6.1064296 9.868401 4.031545 -12.281059 7.4264746 -10.250397 -4.76918 9.965159 -9.88871 6.6005445 14.145162 -14.099832 2.7695498 -0.15200058 -0.8647344 -8.707952 -3.491435 8.55755 -21.153845 1.0065707 -10.801658 -10.734915 -1.9657674 -20.042242 -8.712604 14.5074215 0.94828016 16.43311 -10.636809 -12.571701 1.4224087 -9.787825 -2.6910613 10.46152 14.380721 12.188934 -7.3084726 25.92172 -4.140346 11.683077 -5.066373 -15.101603 -3.2160056 -4.683336 -19.210176 1.8122139 -0.36747622 3.1902213 -1.0430393 7.8182683 15.019681 4.46098 12.767509 7.2353134 11.584288 -13.569739 2.912178 -1.3550023 -1.4767673 -8.865069 -1.2809621 -19.20578 5.782355 21.0537 9.261571 2.5245895 0.7778547 -3.9893155 6.7435374 -6.1770105 -0.5518262 -1.1943991 -10.171496 10.281936 -2.583653 3.8090658 -7.181126 9.353767 2.6064086 5.272232 -11.641619 -2.7577543 0.6372738 12.025734 2.1877987 -1.6621788 8.112292 6.0367284 22.312866 -8.526553 1.6709081 10.138743 11.205735 -3.6152172 -1.6725754 1.5553311 5.786307 0.2428399 9.679492 13.674727 10.682813 9.141626 -7.3639245 -1.1505722 -16.456097 6.931381 2.0613036 -0.3269983 8.329769 18.779863 -12.652851 6.087981 -17.154383 -3.4066343 6.6293755 3.2327433 -4.8687615 7.1478 10.619955 16.144905 22.653301 5.175244 -13.941098 1.1158499 8.650115 -32.111748 17.45966 22.748102 1.4091985 14.3059635 19.83269 -11.847438 -8.693872 8.119773 12.843813 -3.3038242 9.18355 3.3934531 25.543663 0.16302587 -10.415812 2.8226202 2.1893477 9.334708 22.197763 -26.57593 -5.9433665 21.75531 -16.344643 1.5268285 7.17082 -0.3305766 -16.58826 4.9229603 -9.934831 7.470016 8.345583 20.089844 27.33139 -2.5109708 -16.48603 7.6390367 -12.273907 -13.753836 16.388205 0.20403007 10.19205 17.132809 -8.937023 13.134557 10.002016 20.47869 -1.1054034 1.8481281 -4.7005553 -1.6621412 29.47769 10.069261 -19.237173 -23.748184 1.9421855 4.4351034 -10.101302 -1.971925 13.702441 8.250951 -5.836307 1.4457636 8.074392 14.929131 8.154703 24.621962 -4.4570684 -3.639726 -0.41808602 2.1101453 1.5472027 11.480136 7.5883493 2.4231894 -11.953802 -2.9897516 6.0306864 5.417343 6.2123976 -9.683842 0.8944264 -0.7921991 3.3987648 2.456796 -7.3756046 -2.4925082 7.2290597 -14.518152 -2.308004 1.2341561 -10.115577 0.024079561 17.05765 -5.9755173 -6.1218724 10.542856 -8.779724 6.278999 -29.70136 0.4835297 -10.62986 -0.7514624 -8.708106 12.600942 2.1368692 5.3434186 -9.343714 -9.292422 4.27927 -0.586424 19.223358 -0.6649893 -9.95619 0.31188077 -0.9797082 -4.178998 7.238859 -7.2734437 8.892019 6.240244 2.27666 -3.9911547 -5.6052165 13.452435 8.685535 2.4914665 1.3451296 4.2540307 2.4798684 -5.205255 10.45354 -11.932053 -11.992463 -8.91113 6.134079 -9.795806 -2.506967 -9.780862 14.164168 -0.03933683 3.3683739 -10.457073 14.193662 -6.5232444 -9.257293 -5.1312633 4.7953324 2.5079098 5.1146235 19.97354 -5.8282003 -8.225779 12.379585 -7.198687 -5.816477 -2.634796 -7.2052064 -1.1839731 16.449532 6.4710197 4.227729 -2.0474658 10.688108 8.167877 16.55892 5.8094144 11.239009 -4.116128 8.46906 -12.978931 2.9777486 4.7071404 8.160455 9.242849	N-pentadecanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the amino group of sphingosine is substituted by a pentadecanoyl group. It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 33:1. It derives from a pentadecanoic acid.
40578311	-1.2355644 2.2058382 0.030394189 -2.4401777 -0.06538467 -2.5897887 -3.7225568 0.88470477 -3.602329 1.6089945 2.8536837 -2.505048 1.1898555 3.1682346 1.9811316 -0.9838831 -0.29182747 0.13580093 -3.7017407 2.081745 -3.62712 -0.3973903 -1.8427233 -2.992929 -0.7216661 0.23549989 -0.77541363 3.7509518 -1.0742253 -2.1942334 0.05081953 -2.1760235 -0.01763679 0.20077056 0.64072657 1.7376392 1.9514208 0.74375194 -0.95470756 0.5334877 -1.8807094 -0.570289 0.7888682 -1.852505 -1.803258 -2.3578103 3.7191753 -1.3070177 -0.42999843 2.2397165 3.6057985 -0.015169032 1.583531 0.8512624 -0.25711006 -1.1518402 0.050720252 -1.4626601 -2.8100965 -0.022437174 -1.2587487 -1.053142 0.98547417 2.7019365 0.2882136 1.9216477 -0.7182063 -1.1601536 -0.5791466 1.4458698 -1.4177101 2.5536168 -2.2503455 0.28503895 -0.9896333 -0.1329793 -0.8829713 1.8660107 1.2234943 3.675817 0.63560057 0.70246655 1.160688 0.7098846 -1.4027661 -1.8934586 2.676362 -2.0323217 4.191126 0.6526278 -0.58406407 -3.250634 -0.10348536 -0.39881217 0.59457743 1.808549 -1.2232372 1.5583037 -3.3854365 -0.388157 0.053638887 -0.877364 -1.9198695 -1.7601537 0.9700939 0.2817453 0.29446197 -1.3964728 0.7549733 0.46693984 -0.37270367 -4.1517606 -3.366676 -0.7617756 2.4452147 -1.6928278 2.6817422 1.0856943 0.48402095 1.9337236 0.59921426 0.34500238 -1.901685 1.2059984 3.3990235 -4.100785 1.9529544 3.2727222 1.2654625 -0.5505972 4.3394513 0.055382542 -3.7026522 1.0134976 1.3631706 1.1368918 -1.7600102 -2.309373 1.3928051 0.04431787 -2.0855649 0.4082843 0.08308233 2.036149 4.240712 -5.0441723 0.6677929 -0.085013874 -3.49822 1.6321834 3.3529973 -3.4348161 -7.0230584 1.4062195 -0.20028086 -0.63835275 1.4257745 0.36833054 0.752493 -2.825276 -0.6406286 0.30487475 -1.341606 -3.2062435 2.051189 -0.46979806 4.4013405 1.8700229 -0.89912015 -1.554511 -0.90712994 0.80847794 1.8786489 0.16769437 0.7242552 -3.1352377 2.7643168 0.93049955 -5.3449254 -4.186168 4.403039 0.1661558 -1.7112176 -0.34429222 2.782475 0.35316014 -3.453472 2.4421587 -0.31739363 1.4562826 3.1560113 0.7368771 -1.3106375 -2.2059577 -1.755588 -1.3837441 0.69087803 0.6239676 0.551917 -0.049927227 0.5482613 -4.0959115 1.7323248 1.7981687 -0.5219094 -0.41399056 0.48066545 -0.19567075 3.1236396 1.6428285 -0.3159235 2.5173829 0.49402526 0.35216564 0.8523476 0.9579081 -2.4212394 2.3223345 0.49940228 -1.74469 1.4507362 -4.4412956 -2.4410834 -0.99415976 -4.6201572 0.6083379 2.85776 -0.5827114 -0.71886104 0.3597611 0.5224956 4.159231 0.8478355 -1.1668053 1.1432271 -0.88058317 -1.1043692 -0.113321915 1.0245755 0.74858475 -0.36610967 -0.93477756 0.24046393 -0.39122298 0.5322289 -1.4165174 -0.11549881 -0.30247554 -3.2311559 1.2986008 0.19524607 3.896855 2.5546389 0.30207908 -2.074666 -0.81405663 1.9450195 -2.5297742 0.46808812 -1.3451059 -0.28737348 -0.006672675 -3.0964558 -0.056517594 -2.3937626 0.055857718 -0.6646795 0.5275805 1.4480497 2.3683972 1.1792535 -2.2847242 -0.14135548 3.56829 5.838856 -3.8460104 2.4689112 3.261595 -0.9543658 -0.71448165 -3.486637 -3.6805212 -4.181381 4.2962976 4.0468836 -0.9533107 1.6413745 0.32720375 2.5233173 -0.020711608 2.60174 1.5509343 2.9517357 -3.537844 -0.3670184 -2.8145618 -0.61985046 0.6210335 0.25579798 1.4379472	Methamphetamine(1+) is an organic cation obtained by protonation of the secondary amino function of methamphetamine. It is a conjugate acid of a methamphetamine.
71464519	-1.0167636 4.92484 -0.68996537 -11.215559 -4.3080263 -11.721493 -0.6845787 2.0483384 -4.635114 -0.677261 5.1661406 -11.123736 0.06104724 -1.3639243 -2.5940433 -4.512932 -2.9960408 -4.4947248 -10.199343 4.7456393 -11.1375885 -7.0028167 -3.2288818 -7.1495113 -6.456908 -0.2487247 6.0320983 6.465548 -4.336069 -7.753052 3.2991676 -5.8103943 -3.2032166 8.463568 6.500787 6.1511645 -1.6590377 2.8472145 -2.824023 10.654478 -1.5132393 -0.81839585 -4.1182017 -2.6025102 -12.250502 -2.254487 1.6336365 3.0389104 -1.492561 8.872229 8.725719 3.566615 -0.012607142 5.4503975 5.564722 -0.068980284 7.896882 3.0814831 -1.3953323 -5.450138 -1.1985184 -8.243131 10.044968 8.199833 -8.100844 5.3086386 9.918265 6.289385 -1.2693577 0.12978843 -0.38764367 9.544464 -11.46005 -2.2629175 -5.324008 -0.7617959 -7.073035 -0.32979566 2.7178555 10.730614 -9.711996 -1.5294499 -4.643193 8.676411 6.942101 -6.921156 -0.2892784 4.511668 10.16312 -0.41076776 -3.767407 -1.7251785 -2.6822119 4.95362 -1.4461548 6.431142 0.6225678 2.515792 -7.0127993 4.283808 3.6208513 0.5668577 -3.8523612 -4.2670784 1.4777175 -5.639742 -6.8540483 1.9406734 -3.5505855 6.274215 -6.969754 -9.175688 -8.768425 2.214241 0.9600526 -1.7932087 1.8936925 8.158956 2.4726872 7.6832666 2.857977 0.34168342 -4.7225485 1.6090186 3.740741 -9.587303 13.649903 13.341886 -1.6949432 1.1405623 14.745894 0.47162008 -9.506893 7.9296274 6.3970366 -4.211431 -4.4467726 0.0025940612 14.935854 -0.6671276 -3.301889 -4.975271 -1.2733637 6.247109 9.629416 -14.738604 -2.3159308 4.5299716 -7.1364427 -2.5894117 -0.19352324 -2.940348 -8.677092 7.34242 0.9390982 -3.6027558 4.6997223 4.837365 7.306662 -5.456107 -8.443213 0.8413524 -3.6081898 -9.16577 1.5127269 -7.0774584 12.982719 4.198222 -4.6635838 -1.2014313 -5.271112 10.008065 1.8721602 3.175534 -3.4645703 -6.0731387 12.900641 13.833886 -14.405583 -17.66615 6.829042 -1.651135 -5.184985 5.728885 7.274543 3.937081 -3.746459 4.307238 5.142453 10.200704 7.972248 8.752313 3.388554 -8.006254 0.22274058 -1.4551525 5.6237187 4.353826 2.3411553 -1.0067375 -3.0277417 -2.216401 2.087332 7.418963 -2.039577 -2.1952467 7.832535 3.0432951 6.7387137 4.127549 4.380466 -3.0781665 -1.1894875 0.010859102 0.77835083 6.225101 -7.430254 0.7421496 3.9365928 1.3452885 -0.345644 1.9329897 -4.9637785 3.009525 -11.946964 1.2765646 -3.4950387 4.8340716 -9.079902 8.072587 1.9500352 4.853773 -9.854249 -4.2690144 7.2758503 1.5233742 4.520662 -0.6713167 -2.6437 -0.14981076 0.77478683 4.918127 1.9738816 -2.0643196 5.120729 -3.0302687 -2.9420493 -1.5672971 -6.8348556 1.1589977 8.800537 3.954197 -1.2475646 5.4277935 -4.376246 -0.55406183 7.2275786 -0.21727915 3.4308836 2.7878394 2.7049532 -5.535534 -3.2484634 1.6391182 2.6737247 3.805514 4.772853 5.1425767 7.502155 -4.5831184 0.2914787 -3.5970726 -0.5556962 4.2147794 9.685741 -2.8519192 1.2596097 3.1809356 -3.0051873 -2.4150004 -8.13422 3.1682217 -0.911811 6.785385 10.041281 0.59699845 -1.6176387 3.1593158 4.320898 -1.5526533 13.209316 -0.86476374 7.4461803 -9.4980755 -5.820344 -10.697017 -2.0653822 0.6710063 3.5902343 2.7689133	Ala-Leu-Leu-Thr is a tetrapeptide composed of L-alanine, two L-leucine units, and L-threonine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-threonine.
440303	-0.18553497 3.7425573 0.8431363 -2.0104747 -2.5801985 -6.2644196 0.0284926 1.7132918 -1.3382888 2.6289513 1.0194892 -3.7511308 0.15544704 -2.2820313 -1.0231045 -1.1764778 1.1462328 0.1028497 -5.830717 2.5886295 -2.660614 -5.6402197 -1.3298324 -4.6891375 -2.2919636 0.9193448 2.8098977 3.6892233 -2.0887132 -3.6055684 -1.2254919 -2.738122 0.12593013 2.8821197 2.1323986 3.9375105 -1.1105111 3.577088 -0.08113982 5.594812 -2.4484272 0.7620597 0.4436881 -0.4279229 -3.2748454 1.4586955 -0.07128976 1.5219045 -2.0385828 2.906966 3.6563668 1.6351337 1.0855191 1.8274914 2.563459 0.67003405 0.70593756 0.58905256 0.3680001 -1.2723805 0.029841319 -3.1563878 1.8446125 2.413879 -2.821014 1.7259599 2.8523371 0.9049214 0.676702 1.2186998 2.1100419 3.7100356 -3.0164757 0.64489627 -1.473595 -1.7566969 -2.7125897 0.29241586 0.4963821 2.150284 -3.4414713 -3.531135 -0.7682159 1.8305043 2.7165446 -3.29048 0.7128687 2.1686127 2.9470155 0.26887122 0.34116384 -0.10946481 0.4535067 2.9705715 -0.32312292 1.6097949 1.33892 -1.556434 -2.7088454 -0.68800455 2.519672 0.11441454 -3.4759583 -3.8652995 -0.886109 -1.6788173 -3.4667823 1.6334686 -0.07571799 2.7740085 -0.7339468 -1.842038 -2.7982416 0.1618571 1.8162326 -1.211647 0.47426745 3.0480626 1.2019724 3.0104556 0.71079767 0.59939545 -3.1861875 -1.4190999 -0.32754892 -1.8874662 4.4460683 5.2207937 -1.208252 1.3961451 3.3560524 1.422377 -4.586131 2.8953116 4.37835 0.3360765 -0.3242317 0.25184527 8.062259 0.6875646 -1.7581427 -0.29248768 -1.0344238 3.8349373 5.50942 -6.7530665 -1.5235237 2.5303657 -0.6171449 1.4657705 0.697555 -0.11124326 -3.973675 0.01920183 1.4289193 1.6963532 6.1466074 2.9706466 4.0920367 -0.6042825 -5.566634 1.3917651 -0.71763617 -3.0079067 0.025883853 -2.4928699 6.4907923 1.776467 -3.3916404 0.9467809 -0.46527353 3.4882915 2.7466333 -0.16260971 -0.93017477 -0.21436739 6.0422854 5.404536 -2.8547075 -4.7860465 1.5909317 -1.9257327 -4.8683777 1.4918318 1.9387336 0.53780746 -2.5821497 0.82396543 1.8404722 1.5375323 3.4810019 4.4707437 2.0946043 -1.282799 -1.0534605 1.5989138 3.6159534 1.7037555 0.24612702 -0.96399236 -3.4935803 -0.3973253 1.4946471 2.735462 0.38424116 -1.1023662 1.7492204 1.2620044 3.1099324 3.1487608 2.4579082 0.23039056 0.8180923 -0.88642967 2.5011876 -0.15920675 -3.9116 -1.3926451 4.0917654 -0.71976477 -0.694101 3.705246 -2.275592 3.171389 -5.3393345 0.7626695 -1.4632651 3.53577 -2.4877415 2.1266744 1.2949203 2.1767344 -2.7540348 -1.0771915 1.286487 -0.32661057 1.8594522 -1.1488662 -3.108138 -1.9166801 0.1577463 0.94642556 -0.3074333 -0.2239098 2.3082793 -2.6624675 -1.6454518 0.08438103 -2.5041347 0.37611404 4.3187876 1.4072579 -1.4640759 1.7617035 -0.7401355 -0.8950053 2.3872943 -2.2005563 0.33714765 0.122240305 -0.07903188 -5.266183 0.2301716 -1.7776084 0.018904105 0.86118245 2.2882555 0.016534824 2.1606147 -3.7276642 -0.871778 1.4053545 0.16426958 1.8756516 3.9917963 2.1292632 -2.1431398 -2.7500553 -1.036369 -0.25326377 -2.3302453 1.430204 0.73303056 -0.47681832 2.5217447 -1.2282611 0.02176851 0.74655056 2.2998962 0.56357485 4.4115562 -1.0728595 3.0585353 -2.3328702 -0.51235455 -4.1474957 0.79882586 -0.30477816 4.1863947 2.464347	3-deoxy-D-glycero-hexo-2,5-diulosonic acid is a dioxo monocarboxylic acid. It derives from a hexanoic acid. It is a conjugate acid of a 3-deoxy-D-glycero-hexo-2,5-diulosonate.
639665	-1.540687 2.9065921 -1.874593 -5.7331467 -1.3493292 -9.20291 -6.087472 1.8438642 -3.658369 3.600986 11.540711 -9.187438 5.5440044 10.741642 7.8300414 -1.852432 5.762476 -0.0435094 -13.659516 3.8093235 -1.9470189 -6.5162606 1.255735 -10.131771 -0.30151382 -2.8303578 3.0878987 13.440586 -4.015732 -2.7659621 -0.518043 -2.2014165 3.8188205 3.125814 3.3232872 5.7034755 3.442493 2.5490694 2.007354 -1.1199884 0.7430986 1.2554646 -0.6588198 -8.85545 0.6253791 -2.4293194 7.212247 -4.8911347 1.4396918 6.328733 7.905137 -0.4479669 3.328503 5.75137 -0.5581783 1.3804923 -7.595338 -3.9052258 -2.6731772 -2.857981 -1.9627348 -2.176997 -1.5748693 4.7614837 -2.2539618 0.34591848 1.9087784 0.11487451 1.0570298 3.0310013 5.1913466 0.06442833 -4.8911376 1.4684798 -3.761362 -3.9493537 -9.935714 9.509913 9.275938 6.6644998 -0.6357832 -4.726647 -1.6880546 0.72635734 1.4484004 -2.3393993 -3.1573956 -4.4878907 9.49319 -2.4712691 -2.2579842 -5.2523084 3.296244 1.1158864 1.782404 1.2059013 3.3725836 -0.10536042 -6.09803 -0.92858845 2.5905123 -7.5635686 -8.709594 -3.6745083 2.1204603 3.4774945 -0.79421246 -5.3078804 3.5664268 -1.1432954 -3.5894368 -2.5144522 -7.216516 -3.1782777 5.5330353 -5.115201 1.5433569 2.3744218 2.2337658 8.983841 5.1620703 -0.6593068 0.019688198 -1.6946983 7.9493947 -10.126089 6.3664536 7.059242 -4.5457196 3.4177337 4.001973 0.118611544 -11.796436 1.5240066 9.826615 4.4728622 -2.6448941 -3.2822185 8.899123 8.984064 -4.4145904 -0.8283249 -2.936195 5.3449144 9.98431 -14.271002 -2.5633745 0.7364996 -8.009198 1.7980419 5.3907385 -3.1658313 -16.15026 4.851999 -0.97853565 1.9936395 5.111287 3.2422857 4.0290737 -9.040108 -6.9076076 1.6773049 0.14452782 -5.2085547 8.674423 -2.8274305 9.645018 8.24731 -4.479541 -4.343958 0.5286753 5.992611 5.7749977 0.7774505 0.037255652 -1.7582331 7.4645796 3.2445757 -6.0057583 0.7311816 6.269719 -2.9058297 -10.54625 -4.0295115 5.2594223 -2.364553 -8.655319 1.8686676 -1.5481775 2.1189148 5.595927 2.0029218 3.0031784 -0.94210637 -3.7278485 1.3837763 7.66805 -3.4202468 0.9720354 0.34856206 2.3218594 -7.1730156 3.371537 3.6747541 -1.4928485 -1.9052906 0.89683926 -4.013871 6.920583 1.5522883 -3.2714598 6.7273226 2.3698676 -3.3245664 5.4184175 0.67243284 -0.008647818 1.9360791 1.1648632 -2.8340716 2.6677356 -2.8426688 -8.650766 1.200856 -8.361568 1.9745603 4.739855 -0.8350519 0.8738475 -2.5776258 4.704047 9.656035 0.4843548 -4.3516364 -2.3164248 -0.13744952 -3.4215095 -1.6384436 -2.367205 -4.7404246 0.097474076 -2.1539156 -2.1005833 -1.8586593 1.0338544 0.41609272 1.0477804 0.42227423 -3.290697 4.1618094 0.9389699 6.5708675 2.5138311 0.8591271 -3.8512573 -3.3502371 3.5499623 -5.936917 0.5676132 -5.639212 -1.0313121 -8.50035 -7.0210953 2.3523493 -7.5201335 3.3408499 1.6492542 3.6335776 1.7958859 3.4453268 1.6852 -4.0295086 1.770134 10.877307 5.4722733 -2.184387 3.574728 7.8845673 3.5448406 -0.4278259 -12.316402 -1.2418208 -7.188836 5.682016 5.502018 -4.3961525 5.103124 0.20942101 7.438973 2.5389528 2.980647 2.1855204 6.263052 -1.0159036 0.888321 -5.400325 2.440362 -0.9135984 3.4509165 4.341386	Xanthohumol is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a prenyl group at position 3'. Isolated from Humulus lupulus, it induces apoptosis in human malignant glioblastoma cells. It has a role as a metabolite, an apoptosis inducer, an antineoplastic agent, an antiviral agent, an EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor and an anti-HIV-1 agent. It is a member of chalcones, a polyphenol and an aromatic ether. It is a conjugate acid of a xanthohumol(1-).
86289724	1.029293 2.813508 0.26892877 -6.6461635 0.71219885 -4.6355476 -1.3461632 5.441553 -4.422357 2.3261747 3.150671 -8.666889 0.2696991 -2.5239296 -1.9545946 -3.49734 -1.920666 3.7984834 -8.205918 -0.21385492 -5.2474155 -4.0897512 -0.53723073 -12.109476 -2.1910782 6.9984336 0.7808073 7.495611 -5.2416124 -4.7135687 0.7876019 -4.1914163 -0.30091313 5.9387355 5.6143293 5.949984 -5.240706 12.444621 -2.7581086 7.1935806 -2.7374108 -7.475638 -0.68105555 -1.8362333 -9.463111 -0.43848577 -2.4303288 3.0798 -0.6313053 6.555274 5.95422 3.3218138 4.8653226 5.44396 4.072161 -5.776859 2.0540683 -0.8953348 1.4382732 -3.1661708 -1.8308722 -10.529289 1.7949477 11.363605 4.5227385 0.26444492 0.13359073 -0.45060605 2.181411 -1.7307868 0.2911789 -0.2662018 -4.1517773 5.2093773 -2.281378 -0.61623126 -0.8667439 4.9092336 1.293002 2.0274873 -6.4837937 -2.2154493 0.26222062 6.0913863 2.4192495 -1.7187454 2.7913358 3.1611578 10.727983 -4.864703 1.2221675 5.3792896 4.833133 -0.73012495 0.94134694 -0.30290985 0.54324293 -0.39389312 3.2506754 6.841834 4.830201 3.5018742 -4.988633 -1.6490128 -7.116557 4.49086 0.016812906 2.5559497 2.877353 7.478823 -4.0500135 4.5641985 -7.1278057 -1.3027599 0.76192343 -1.6686985 -0.6896863 3.8348305 4.471174 9.007476 8.917352 4.271883 -7.036832 -0.23463395 2.1280143 -11.47108 5.94277 9.367292 -0.067153126 3.8130312 10.436508 -6.1584415 -3.6732585 2.6489215 5.618758 -2.790945 3.5744796 3.056002 13.009118 -1.6099443 -6.6001163 1.2352653 0.06695448 5.207983 9.738881 -13.953579 -5.224218 9.0052185 -6.9914227 1.5058135 2.8377936 -1.342833 -6.9826603 3.4834096 -4.3288584 3.2119627 5.9550176 9.448177 12.288235 -0.32366392 -8.69531 2.1158805 -4.550289 -7.0102696 5.806741 0.7981602 5.9831862 8.087054 -3.3143363 5.9959836 2.6378207 7.5092254 -0.88313854 0.47698942 -2.6351767 -1.2408732 12.178194 5.00458 -11.64272 -12.150011 1.7029088 0.17724417 -5.0013375 1.659085 6.9813294 4.8184695 -2.7214558 0.93342686 5.0494285 8.984921 3.3307817 11.2011385 -2.8515098 -1.4022391 -0.9881548 1.3896782 1.2712018 6.648247 5.0552335 0.89505196 -6.8006163 -0.15104589 3.152337 3.9225767 1.1887685 -7.818031 1.3058081 0.22132558 0.7725968 0.5626398 -2.3731635 -0.4280937 3.8191144 -8.166151 1.0961843 -1.430919 -7.308218 -1.1872367 8.105868 -3.3661358 -3.209237 5.00324 -4.666766 4.703701 -16.249418 1.7229617 -4.2258363 1.6575801 -6.4568915 7.455115 -0.07873734 1.9823751 -5.8086724 -3.988505 1.0582044 -0.085339345 9.572642 0.8640356 -3.7086227 0.84017575 -1.6297786 -2.5073729 2.5449274 -1.7747663 3.7073638 2.2929714 1.6938509 -2.6476622 -4.291977 5.3884163 6.0835075 -1.0819765 -1.8234384 2.878904 0.45954323 -2.7021363 5.938397 -6.565769 -5.886368 -3.2530413 1.1329273 -5.6677017 -0.35260043 -3.1015747 4.13375 0.5421031 1.7901144 -6.6357746 6.499191 -3.4687846 -4.8197365 -3.3259335 1.2350044 2.7233002 1.6043338 9.472361 -3.8354025 -3.7344472 4.8920946 -4.632728 -5.940095 -0.7606681 -1.6543587 -2.3446448 7.6462226 2.6272552 0.27976844 0.49625653 6.267932 4.714737 7.9146442 1.6144872 5.6185274 -1.026325 1.6909162 -7.8262773 5.025057 -0.68554765 4.8901687 5.15666	(18R)-18-hydroxynonadecanoic acid is an (omega-1)-hydroxy fatty acid that is nonadecanoic acid in which the 18-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a nonadecanoic acid.
4775	-0.8268268 2.918374 -0.4747753 -2.50031 0.46133146 -3.8238587 -3.111469 2.552411 -3.2571936 1.7688901 1.3673396 -2.8486452 0.6376205 1.7648768 1.1344423 -2.4048593 1.2611566 0.9699097 -3.7844942 1.7238177 -2.6358535 -0.9795334 -0.45788333 -4.653277 0.03734625 0.5578579 0.07827884 3.3533695 -1.9062212 -3.0561938 -1.952675 -1.3018489 1.1254363 1.7485325 -0.05842829 2.9874058 1.1875985 2.8597267 -0.14719754 2.203803 -2.5460362 0.4833536 2.060893 -1.6274143 -4.0672264 -0.9882526 2.545918 -0.682162 -1.1755124 1.7855194 3.341933 1.2022713 1.4731311 2.4553862 -1.1195494 -1.1038693 -0.6576211 -2.6312084 -1.73356 -0.3032758 -0.11911712 -1.7572907 0.38684264 2.7779582 -0.028486919 1.6359763 -1.0491599 -0.40986103 0.64915735 0.6457856 0.22374064 2.3451517 -1.9636154 1.0549896 -0.89339024 -1.4062579 -1.3858247 2.5280888 1.2139113 2.9156005 0.2903295 -2.1645977 0.8726605 0.89130515 -0.915408 -0.92642486 0.9406519 -0.42316312 3.3773184 -0.8951586 -0.1539783 -1.1459345 0.8748003 0.7857717 0.5030783 0.051600747 -0.52834755 -0.3936633 -2.97045 0.03519462 -0.6596516 -0.48270148 -2.5096686 -2.1621237 -0.11151445 1.3908439 0.21809962 -2.0000012 1.229281 1.2697674 -0.8454162 -1.7120571 -3.8349698 -1.5602958 1.6424162 -2.058609 2.846806 1.4851323 0.16910082 3.3573272 1.1933492 0.35142952 -3.1967993 -0.7655999 3.518868 -4.178741 1.82132 3.6051087 0.8136906 0.12324671 4.01694 -0.22624856 -3.1650496 0.8910953 3.1129472 1.0671462 -1.1358229 -1.7252067 3.450655 1.398572 -1.9791559 0.67023766 0.292668 2.7055855 5.9641814 -5.439547 -1.402034 1.5684774 -3.676039 2.0704615 4.7609334 -3.397991 -6.1461554 0.92239624 -1.4000843 0.7472635 2.4466958 1.6006818 3.3367245 -3.420474 -3.2892346 0.31641027 -1.8125198 -2.4219382 2.5158446 -1.2417051 5.7540274 2.3357794 -1.8394091 -0.14700612 0.39737412 0.1857682 2.9596312 0.4639121 1.1746483 -2.1082516 4.6984625 0.6591104 -5.0592175 -2.588269 4.8635864 -0.66998184 -3.7546203 0.2614044 3.5574741 1.74472 -3.7639914 1.3094645 -0.61323166 1.4287066 4.6330585 0.9376342 -0.4387765 -2.172141 -2.5957305 -0.4223845 2.1585484 2.0763195 0.9108632 -0.596984 -2.1418464 -3.7924504 0.8850168 2.344306 -0.45525545 -1.1017016 1.1726401 -0.45574084 2.9843218 1.8521966 -0.38694608 3.4660773 1.422932 -1.2371027 3.1602898 -0.6229564 -3.7058687 -0.07196059 1.908784 -1.905191 0.36995435 -1.971843 -3.8197968 0.4915706 -5.73465 0.98840696 2.0039363 0.7444088 -1.4682463 -0.6329715 0.72052413 3.4065003 -0.40147492 -1.4670093 -0.946332 0.3596683 0.8592757 0.08133319 -0.19069488 -0.0809741 -0.1940234 -1.9060751 -1.4542979 0.20208687 0.20584184 -2.343866 1.5064048 -0.54060256 -3.05414 1.4809724 2.444122 2.5489593 0.32271388 -0.6447259 -1.5326121 -0.48227727 3.4970312 -2.638951 -0.9870496 -3.6795928 -0.19702908 -2.4526489 -2.651125 0.7347112 -2.1895697 -0.56623346 -0.37436044 -0.91660345 1.3169178 1.0042931 -0.6379944 -0.37156644 2.1518505 3.9528632 4.171864 -0.09918295 -0.10012314 1.4911695 -0.617854 -1.0039134 -3.8081698 -2.9323015 -1.6125307 1.638859 2.6750007 -0.7079077 2.7285395 -0.531259 3.3806298 0.0009808093 3.1400697 0.370505 3.2388241 -1.0128266 0.89135265 -2.7075088 1.296693 -0.3298974 1.773292 3.2246559	4-phenylbutyric acid is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It derives from a butyric acid. It is a conjugate acid of a 4-phenylbutyrate.
5281727	-1.5681144 3.5469494 -0.11460149 -3.1508613 1.1819137 -7.322167 -6.753002 0.72651637 -4.075285 2.1877975 10.451305 -8.39998 3.1947842 10.504738 6.454436 -0.7763305 2.4576843 0.46966174 -9.285982 6.1210546 -3.4193022 -2.8354824 1.598279 -7.0166345 -1.016872 -0.9220496 0.2958902 8.94964 -3.0774548 -2.903578 1.0756811 -1.1779063 3.118926 3.4390671 1.143495 3.5637383 2.2002025 2.1271708 1.1041826 -1.6416705 -1.2683946 2.8567812 -0.22632095 -6.2012963 2.9353278 -4.256133 6.98812 -4.8206625 1.555549 2.8497224 6.3055863 -0.64712006 1.2018933 1.9987692 -1.7605584 0.477274 -4.9239283 -2.7330222 -1.9467573 -1.1513019 -3.4537694 -0.0014178753 -3.043005 2.5988812 1.1486833 -1.1124676 -0.2541382 -1.5049121 0.2594797 0.680417 2.4273822 0.2443378 -1.6520844 1.982617 -2.976979 -3.104463 -7.3920417 9.2087755 6.241897 7.3216453 2.290422 -3.286967 -0.27295437 -0.90417963 -0.07304621 -1.3798343 -3.0656736 -4.1120915 8.989101 -3.2259831 -1.6968082 -5.973253 1.7708244 -0.095761105 2.2816553 -0.7796018 2.1650608 -0.09693678 -5.24522 0.53787565 -0.12172641 -4.9770317 -4.718422 -1.4131337 1.9453483 3.472304 0.58979887 -7.709644 2.5705152 1.3618346 -2.526251 -3.577467 -4.7440977 -2.8706915 5.481144 -2.3205822 2.713828 1.6556153 1.1347514 4.1979403 3.6689527 -1.4901769 -1.8124955 -1.2440447 8.264313 -7.983402 4.400521 5.1678653 -2.8226554 0.8844325 2.4750438 0.17526765 -7.0707517 -1.1246775 5.876992 4.775964 -2.0493972 -4.1815114 1.8580257 5.820055 -2.7558582 1.4857378 -1.5152699 1.5102029 8.709396 -8.0792265 -2.1810963 0.20916592 -4.247837 1.9823567 7.33877 -3.5956824 -11.016237 2.9304547 -1.4738954 2.6787531 2.310904 -0.35206157 2.6444335 -7.108351 -2.874834 -0.14454976 -0.5686431 -2.1130865 9.262869 -1.6572706 7.2509737 5.813048 -2.8431437 -3.2939425 1.1701838 2.1337583 4.4583597 -0.7148741 2.3002615 -2.5162332 4.16545 -0.31568938 -4.826917 1.5025108 5.054677 -0.32985628 -6.9075003 -3.7148454 3.2758708 -1.6842653 -7.1054883 1.1416156 -2.0201643 0.5063296 4.702184 -2.1230083 1.6631284 -0.71716 -2.9935646 -0.3306319 5.07346 -2.026398 0.8551892 -0.40164018 2.8916612 -5.522408 2.1294718 1.465241 0.13053589 -0.3519437 -1.4684016 -2.4821944 5.5318666 1.6521306 -2.2249107 5.6076984 2.646268 -1.0867592 4.5152636 0.8210663 -0.992721 2.7679968 -0.19285527 -3.1799843 3.3021758 -6.7827325 -7.695226 -1.8454504 -5.2028084 0.44405633 5.4999714 -1.7288864 0.45184106 -3.3336427 3.3594728 10.301582 2.0996192 -4.004449 -3.2928421 -0.58872736 -3.6242476 0.059147477 -0.53129137 -2.0297294 -0.18838122 -3.0045815 -0.70422447 -0.56414574 -0.16913018 -0.22244564 1.366379 -0.35953802 -3.1904774 1.8655945 -0.6829607 5.4335814 3.9724813 -0.35511822 -3.5456967 -1.0764577 2.4906943 -3.067207 -0.25263047 -5.4634976 -1.183913 -5.169498 -6.6813636 2.4746487 -6.8080683 0.49400258 -0.71605074 0.63936895 0.1705296 3.5506678 1.1976476 -4.3481417 0.42591262 7.211157 6.917429 -2.9455826 4.077402 6.5882754 3.0689518 -0.561342 -8.126171 -5.5898027 -5.996356 7.26683 5.075729 -2.9882476 5.300991 -0.60885745 4.490452 1.5230203 -0.075288415 1.9074706 5.886592 -1.5510479 2.3193247 -3.6755319 0.82215726 -0.6969521 1.495435 5.2788053	Pterostilbene is a stilbenol that consists of trans-stilbene bearing a hydroxy group at position 4 as well as two methoxy substituents at positions 3' and 5'. It has a role as a metabolite, an antioxidant, an antineoplastic agent and a neurotransmitter. It derives from a hydride of a trans-stilbene.
126456517	3.419173 6.129593 2.3756187 -11.403663 2.040684 -7.3884473 -4.4390764 8.628695 -9.231273 5.698291 8.599076 -13.385607 3.0283809 -4.538713 -2.670256 -7.2347136 -0.42535 8.8658285 -13.421747 -0.7209331 -7.2641015 -4.730713 1.3516755 -19.835882 -3.5447037 11.010854 1.0850935 14.038512 -9.528025 -9.288791 0.80150557 -7.631558 -1.5068029 9.6777 11.306912 9.510306 -7.1524057 20.392035 -2.6661248 12.042816 -3.5151832 -13.552132 -0.9501226 -4.3650446 -16.747889 0.54216933 -4.025933 5.354086 -1.7488344 9.92764 10.553205 6.1121564 8.895173 9.2998495 6.7279253 -11.051456 2.1714833 -2.6004794 0.97707397 -4.9806066 -2.7522645 -16.902401 1.6703919 19.781656 8.398742 1.9051576 -0.51366174 -2.2372367 6.7779336 -4.133472 0.82366383 -1.7215016 -7.9191484 8.93377 -3.6679103 0.7590302 -2.0959985 9.643789 3.1189508 2.4829645 -10.383081 -2.582805 0.81035715 11.469598 3.5587826 -0.9482492 4.3058386 4.7728505 18.105015 -9.862812 4.226948 9.884839 9.697286 -1.7092391 0.7265208 -1.9469584 2.2081256 -0.9398914 7.9520316 10.099975 7.7422466 6.776179 -8.445995 -2.0027792 -14.010879 8.85273 1.7114925 1.5223072 5.186964 14.561692 -7.310909 7.932999 -13.71024 -3.206472 0.21278758 -0.53019035 -2.8500185 7.0588174 9.4070215 14.656305 17.77268 5.4497213 -7.7069464 -1.1096438 6.096763 -22.949718 11.660626 17.767323 0.4692874 10.021249 18.229631 -10.783616 -6.7947197 6.3894405 10.935743 -4.719761 6.2319713 5.0084386 21.543888 0.23789774 -10.500387 1.7603544 0.8575882 7.9226646 15.956207 -23.95297 -7.873328 15.544831 -12.821161 2.3867536 3.2147717 -0.9100232 -12.115209 4.8075356 -7.091973 4.861369 8.96417 15.835907 23.04984 -1.6013806 -17.106186 4.2484417 -7.9202323 -11.6304035 11.006358 0.6719679 9.13201 14.7827215 -8.112282 11.218441 6.3590393 13.282153 -2.606825 3.156618 -3.8942683 -1.1692824 21.096977 7.9935327 -18.934149 -19.674074 3.2060747 1.7120175 -7.668635 2.9362779 11.761881 7.7532897 -4.888058 1.098529 8.436214 13.9830065 3.8762183 20.706451 -3.7370956 -1.8094761 -0.8834959 2.504169 3.7709816 10.684196 8.301304 2.6917062 -10.612755 -0.4995824 5.3050127 5.6877813 2.6584225 -11.587139 2.1231632 0.044116348 1.535204 1.9363897 -7.2535434 0.042374752 8.101559 -15.218819 2.1696627 -2.893608 -10.331352 -4.624009 14.351496 -5.616578 -5.881262 10.955331 -9.488515 8.355459 -28.578285 4.6531343 -8.549657 1.5184734 -10.601507 10.942401 1.9073138 3.0362535 -8.726072 -8.671494 2.5629723 1.6966345 18.490122 -0.36419377 -7.5975637 0.36397713 -2.372831 -3.9052777 4.413478 -3.1769364 4.04423 4.1695395 3.5573046 -3.6155126 -7.56565 12.05169 10.744982 -1.9611188 -3.0518079 3.12544 2.8469572 -4.6810813 11.602362 -10.441055 -10.552944 -6.996649 3.3180037 -9.498053 -1.5971249 -6.1480494 8.681489 1.0986811 1.9879248 -9.751227 12.056137 -5.4184904 -8.421097 -6.323047 3.3136175 4.9735107 1.0881599 17.329815 -6.3787074 -5.641664 10.409055 -7.4216666 -9.822805 0.39117208 -3.9161284 -3.6073332 12.750362 7.415052 2.3832085 -4.040485 10.199696 8.541779 13.142908 3.9453137 9.297753 -1.2055655 5.2009425 -11.818606 9.0698595 -0.33141613 6.126914 8.413176	12-[(9Z)-hexadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-[(9Z)-hexadecenoyloxy]octadecanoate.
92136194	0.5529492 3.0286658 -1.9605676 -3.9403827 0.3287315 -4.05061 -4.1142683 1.7401961 -0.5107954 -1.0369977 6.526683 -6.2552223 -0.009211078 2.9053156 1.4238935 -0.13709986 4.653335 0.94459224 -10.312378 1.7168983 -3.6964173 -6.723801 2.2370272 -5.5155983 0.8984672 0.6482571 0.4980072 7.5262203 -1.3684026 -3.0963264 -1.291603 -4.389926 4.65341 5.4445844 2.1410327 5.6183314 -0.30787766 3.4050515 1.2666016 2.1823533 -2.5465431 -4.704324 -0.99912584 -7.103291 -1.508121 0.34538358 3.4948936 -3.4706695 0.9224681 4.370104 3.8901713 1.7386879 5.0704975 5.702598 1.0490108 2.1810908 -4.843631 -3.087364 -3.2304819 -2.1158721 -0.95895517 -3.591724 0.17684084 3.717518 0.5416309 0.48298797 2.6809287 3.3253162 -1.136809 4.5423117 3.112655 -0.3791458 -2.2245817 -0.7522923 -2.55737 -2.658595 -1.7038984 5.1504393 7.746937 5.58107 -1.0534109 -4.56136 -1.8932633 1.6882019 0.77356875 -1.5801358 -1.2556301 1.1108071 8.091635 -1.995811 0.3099065 -0.0746907 0.7935775 0.7301639 -0.27786136 3.777222 0.53850555 1.6580919 -2.3594155 1.7250242 4.720768 -3.606433 -7.454078 -2.1339374 -0.52793664 1.0485462 -0.24046886 0.4219843 1.0839934 0.61711115 -2.8526783 -0.67962456 -2.9724622 -1.3420943 2.585514 -1.653815 0.5505843 0.90026975 1.782866 5.7401385 5.2013216 -2.3132033 -4.389433 -2.2054539 3.7703745 -4.3859715 5.0862837 3.3082426 -1.7794863 2.1241946 4.610752 -2.2034376 -8.130051 4.581587 7.8479314 3.1067016 0.69871855 -1.8840754 7.441435 4.301323 -1.8105886 -2.1518126 -2.7697062 3.0334544 5.9945564 -8.689192 -3.579697 4.532918 -5.2053366 -0.95535004 3.8517811 -0.32290715 -10.3374605 1.2536811 -1.6890615 0.91861224 7.535038 2.415323 0.18857338 -2.9913805 -4.5512967 1.1952338 -2.9514313 -3.6372933 5.394948 -4.9417048 9.553313 5.3786983 -4.3962026 -1.2100936 -0.75383294 3.8682785 4.770423 -2.4965358 -0.19372173 -0.962124 5.230262 0.11411089 -3.9028268 -1.9882272 2.7621655 -0.86773956 -5.754183 -2.3273616 3.9501085 -0.65227884 -5.482562 3.7793574 0.66174006 2.8184278 3.7332942 5.160629 -0.11405199 0.49029666 -5.3852797 -0.9566658 2.7550762 -2.6956882 -0.14732726 -1.1166162 -0.07883552 -6.4086823 3.0803041 2.8203404 -0.38703996 -2.2126203 0.20400283 -0.6095925 3.1181283 0.9803628 -4.742625 4.5713806 2.5691195 -2.0439708 3.2799897 -1.5796757 -2.6000123 -0.18897969 1.1742345 -0.7645841 1.4715089 -1.5491325 -4.0925097 2.6325748 -6.2165523 0.16676761 2.922121 -5.885186 0.8431462 -2.4109786 4.5471973 3.6149368 -0.20968482 -0.7025455 -0.75905013 0.8772732 2.3747041 -0.90248656 -1.2380738 1.2860082 -0.39780232 -4.961176 -1.4785383 1.2764127 1.6494387 -0.754105 3.9414876 1.3918496 -2.2212148 1.7976525 1.376162 2.4962592 1.3137828 -0.76895946 -2.6340425 -3.6002436 4.245377 -3.3423817 1.7209266 -4.299052 1.5909853 -4.792377 -0.8712599 0.839369 -1.5043508 0.78483564 0.36286718 0.7022352 3.0568695 0.82231253 3.346153 -3.201056 2.788853 8.340339 4.687103 -0.34526888 1.9323022 3.128613 0.5186042 -1.5375755 -7.805126 -2.6400573 -3.7723827 2.026088 4.071107 -0.7370564 2.6600714 -1.0800874 3.0347655 -0.31472966 3.7892776 3.0113733 3.256574 -2.9226258 3.4791386 -3.8810334 3.9858842 2.3572931 1.9593863 2.2430513	(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-) is a phenolate anion resulting from removal of the proton from the phenolic hydroxy group of (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one that is para to the hexanoyl group. The major structure at pH 7.3. It is a conjugate base of a (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one.
14389744	-1.7942214 1.9991359 -1.744186 -1.3840907 0.20462634 -4.9760485 -1.5687164 2.0290775 -3.712074 3.1448793 2.031956 -4.6716323 2.131545 1.7431043 2.585155 -0.9228065 1.694684 -0.17481971 -5.874727 2.9329162 -2.9416904 -2.8313046 -0.3903786 -6.3549747 0.7119379 0.09257296 0.2895592 3.8527844 -2.7819786 -3.4601264 -2.4966292 -1.0947931 2.5270362 2.148754 -0.29947764 2.9580631 -0.023871087 1.8514317 1.0056852 2.7759504 -2.6476257 1.4084954 1.0908353 -0.64155436 -2.458259 -1.1813705 4.0409923 -1.6114087 -1.9592615 2.9580677 3.8709133 1.1999961 2.011313 2.4360547 0.804422 0.54887354 -3.0558524 -2.475511 -1.1137012 -0.03689285 -0.77189815 -2.149847 -0.15779912 1.2580692 -2.075765 2.0332413 -0.036133043 -0.21994975 -1.0512605 2.5201907 1.8150376 2.7105248 -1.9777722 0.8643212 -1.7968653 -2.5262341 -3.817864 1.982377 2.6128924 3.529524 0.18110657 -3.6436353 -0.16792643 1.1464562 0.31667644 -1.8279452 0.35712796 -0.0149771795 3.3567512 -1.020968 -0.053541712 -2.5153573 -0.40005198 1.8355688 0.48344186 0.049756452 0.7827824 -2.0128098 -4.2597747 -0.37861973 0.5262316 -1.8249941 -4.522519 -2.9218235 3.437113 0.1035597 -0.5784706 -1.3831052 0.6191565 1.6363453 -2.0777097 -1.2171274 -3.7228417 -1.4906073 2.642546 -2.6088166 3.42101 0.6380163 0.71427023 3.545094 0.25064373 -0.6885528 -3.1267474 -1.9335047 3.4895902 -2.7937977 2.8465593 5.403349 -0.33184466 1.3918655 3.141158 0.64665866 -4.2441063 1.7306495 3.2056437 0.83904153 -1.292408 -2.6275759 4.372532 1.4219387 -1.9182435 0.40321857 0.1590419 3.6635556 7.7715464 -4.8138466 -1.5543253 1.7624573 -4.1357613 2.0583804 4.665321 -3.1944346 -5.789945 0.6517379 -1.0620496 1.1063799 4.023149 1.2853013 1.7961916 -3.5674515 -3.2751753 0.0059125535 -1.445404 -1.4902093 3.1126413 -2.7475865 8.250069 2.6469939 -1.770546 -1.922646 -0.6275521 0.9836502 4.5196095 0.07857144 1.6454266 -1.3363136 4.888927 1.3037112 -3.9581852 -1.217842 5.2041936 -1.4666862 -4.6928205 -1.1851913 3.1527474 0.80040175 -4.397324 0.031314105 -0.5769974 0.81759906 5.893697 0.43747282 1.469518 -1.2263725 -4.2757506 1.0019838 2.9396117 0.590931 0.46152008 -1.7764395 -1.9788944 -5.682509 1.5959691 1.9705985 0.09312685 -1.0177763 0.7359015 -1.259208 4.0141034 2.3515456 -0.49788082 3.9009042 2.0835292 -0.2810844 4.147012 1.330844 -3.357201 0.64553815 1.6229594 -2.2459075 0.8561196 -3.127595 -3.521613 0.016300008 -6.1722007 1.6334908 2.6377444 -0.21862918 -1.5939758 -0.93224216 1.4454986 4.594831 -0.3818132 -1.0361941 -1.8409421 0.30204624 -1.2727357 0.013388574 -0.962388 -1.1272063 1.0924119 -2.816775 -1.2072736 0.43567812 -0.09698856 -3.0645525 1.3087405 -0.94088125 -2.5292432 2.0331614 2.4828012 4.0043983 0.20706695 1.0973384 -2.5004385 0.39429334 2.7938986 -3.701227 -0.42836374 -3.3096077 -0.5098487 -3.8755488 -3.4283614 0.13996273 -4.4778066 -0.8210652 0.35555 1.1665728 1.4739491 1.6315159 -1.1031067 0.028026834 0.9035766 6.232244 4.98963 -2.719783 0.5014979 2.4267786 -0.48446286 -0.4427197 -4.713915 -3.607995 -1.9713283 2.0028505 3.1000254 -2.82888 3.1194913 0.28734243 3.6436734 0.66056293 3.2174861 -1.1006058 3.2839098 -1.6289062 0.94122106 -2.7029092 2.4291923 0.13337108 3.0065007 2.1560876	4-hydroxyphenylpyruvic acid oxime is a ketoxime obtained by condensation of the keto group of 4-hydroxyphenylpyruvic acid with hydroxylamine. It has a role as a fungal metabolite and a marine metabolite. It is a ketoxime, a monocarboxylic acid and a phenol. It derives from a (4-hydroxyphenyl)pyruvic acid.
5259891	-0.24359193 0.87900835 1.4784487 -3.1382217 0.67779064 -3.557467 -0.38764244 2.6191878 -1.6560403 1.6876997 3.5167744 -4.0511813 -0.21721065 -1.8922868 -1.3556638 -1.6373961 -3.017067 1.2747232 -2.6325266 0.23367356 -4.200128 -2.499659 -2.9606466 -4.4477267 -0.1692736 2.9315035 0.7523013 1.351516 -1.4635588 -1.9336591 0.034307733 -3.477476 -0.101616666 2.4998376 2.3846798 2.0849438 -1.2305024 3.4803135 0.9893382 2.7853928 -1.6729168 -4.9313526 -1.1931982 -0.45825297 -3.4954932 1.3610587 0.34737104 1.7938827 -1.79295 3.6218495 3.94153 0.19478993 2.3111346 1.8646777 1.931117 -1.998271 1.2709227 -0.22627711 -0.57897294 -0.3330473 0.07791215 -2.7443051 1.7026073 3.4366887 -0.8336678 1.6762754 0.43166637 -0.7619167 1.3647513 -0.08052144 0.17360564 1.2028081 -1.491057 0.4049969 -1.7273364 0.13047154 -1.8650293 1.1931227 -0.17529438 2.978154 -2.9233985 -1.8030292 0.37109417 2.569129 1.1501476 -2.3864343 2.298697 2.7010403 2.1002476 1.7721297 0.5931718 1.8340828 0.41160008 0.076200366 -2.2455351 0.300004 -0.13856184 -0.009922758 -0.59942865 0.29372528 1.21574 2.1236365 -2.2531843 -1.8474474 -1.2757525 0.090457454 0.13860747 -0.376391 0.5932208 1.8388357 -1.76039 -1.129633 -2.1281374 0.9620929 2.0643659 -0.7977037 0.45236516 0.590136 2.8963113 2.2410605 3.5979295 0.947149 -3.984016 -1.182609 0.15794954 -3.910658 3.5831392 4.2420597 -0.21080069 0.034745574 3.7305725 -0.11251423 -1.7778391 1.1403395 1.6486149 -0.068262726 1.2099352 0.084263794 6.20404 -1.0357503 -1.7365215 0.12801772 2.2776403 3.8479676 4.3152633 -3.898339 -0.074092895 3.6647484 -2.4244306 1.4333884 0.8479313 1.3813109 -3.9482164 -0.2906232 0.599132 1.2228259 4.0123544 2.7498689 3.5571342 0.7150449 -3.3813527 1.1980686 -1.1137205 -2.8716724 1.6215227 -2.7535539 3.185689 1.9681615 -3.356159 3.1657898 1.0964382 3.159261 0.03269394 -1.4479818 0.30541822 -1.3090627 5.718285 1.9083934 -3.536453 -6.0308514 2.5819273 0.41632003 -2.199264 0.38944593 2.3213964 0.8806252 -1.5603877 -0.07733068 2.7964005 3.156213 2.8837574 5.927122 -1.2075114 -1.3489323 -3.391087 1.3487186 -0.75090903 2.1636193 2.499967 0.86058843 -4.144735 0.48837766 0.9567221 1.7493075 -0.2700665 -1.6901988 1.2939768 0.39262113 1.0234914 2.1459622 -1.0222058 -0.03301242 0.15225142 -2.171763 0.22096823 -0.4266948 -3.0724628 -0.55392563 3.486991 -1.0347481 -0.3770528 2.9992018 -1.3910418 1.7347355 -5.3011823 -0.39064717 -2.6163754 0.25972992 -3.2031078 3.656368 -1.1799973 2.1196864 -2.5879936 -0.8692578 2.0387096 -0.60149366 3.3074331 0.23485208 -0.4120428 1.6982793 1.1104019 0.41581786 -0.06331377 -0.87144136 1.0295839 -1.6973472 -1.9094177 0.376583 -3.7258773 2.7061732 2.899238 0.59068966 -0.04229933 2.2688923 0.01829788 -0.68583745 1.8950391 -5.3849964 0.9783022 -0.05746177 0.7699438 -1.5974377 0.82886946 -1.3443435 1.9145674 0.64176667 2.3203852 -0.7460277 4.451943 -0.43177927 -2.0532777 0.41443983 0.90692246 1.244584 3.2589135 0.5277051 -0.35324913 -0.8582084 -0.8382472 -1.7102513 -1.4760141 -0.89756083 -2.0782893 -0.926725 4.190017 -0.2720511 -0.6865122 0.66332865 2.7414627 1.0692582 4.5355835 0.1621736 1.8817925 -2.014653 -0.06356768 -3.6969385 0.30143124 -0.8281383 3.0165315 1.5622954	Lysinium(2+) is an alpha-amino-acid cation obtained by protonation of both amino groups of lysine. It is a conjugate acid of a lysinium(1+).
46224600	-11.793175 13.669934 -13.02696 -6.7863426 2.8970969 -24.234362 -6.355956 15.116037 -10.698329 13.847063 14.708071 -37.022575 -5.98594 0.5873773 -4.5404797 -20.080036 -8.746566 -0.72146726 -37.925476 11.163548 -40.192528 -25.634659 -18.41306 -31.499784 -13.093049 18.499441 16.75357 23.1394 -29.59809 -21.12702 -7.9912186 -21.80185 -4.310704 33.12376 15.736268 19.687199 -19.313772 15.281222 -19.074482 15.838202 -0.4861809 -11.43867 -5.4904237 4.0644455 -38.901703 -6.8067536 10.934773 11.361965 -6.73996 29.071095 13.117134 9.84226 17.862236 24.323421 3.015322 -1.0352402 8.38899 7.3486967 -8.140943 -15.417121 4.4386773 -4.7709036 16.657726 12.587869 -15.984104 -0.81362814 29.5928 23.49507 2.6835783 -5.302451 4.6771417 13.433515 -24.262297 -11.070766 -2.3711753 -18.366045 -26.134043 24.18443 27.767447 32.10213 -8.869938 -21.976414 -10.335578 31.5924 9.905229 -9.846078 -0.8428906 12.049442 43.56701 -10.949732 -1.5526918 0.5882486 -7.023066 13.763426 -14.940217 23.190264 14.234292 -4.2067156 -12.188463 17.195719 -8.812694 3.3773608 -34.17073 -0.7791441 17.890144 -4.7308793 -10.6603565 -7.961054 2.6239438 37.524174 -43.03707 -18.2511 -25.11113 -5.4198766 20.73191 -2.3327599 8.361686 7.6798663 2.8505077 45.311512 24.75689 -0.080254376 -36.597214 -15.876481 24.712137 -35.78272 51.357666 18.517296 3.5603228 33.466606 44.631824 -22.184635 -20.062233 27.653831 30.257484 -10.516617 17.973389 -2.631892 42.048523 20.590885 -16.902924 -15.913845 1.5451634 28.770243 40.314987 -22.452044 -15.979922 31.343044 -20.443766 -7.0844545 9.007181 -8.25012 -28.57929 1.6381967 -0.6266566 -11.446961 37.37357 10.282344 26.793722 -18.239225 -24.580889 6.2540793 -42.609 -13.4230995 19.46486 -19.880299 30.19901 18.732176 -26.1423 -12.761645 -5.1541233 26.584766 15.111944 -7.388342 -8.2631035 -13.665056 35.6163 51.586445 -29.523958 -30.571253 8.097312 11.570413 -18.148403 0.43719932 25.559193 4.995458 3.2812226 16.410755 26.82708 17.025215 27.947712 41.238007 10.306328 -4.3104386 -15.526659 3.830358 17.650877 17.481386 2.3895164 -5.964769 -15.389173 -35.386757 27.457556 40.226982 0.5098414 3.4758217 7.934228 -1.0131105 9.317781 16.798285 4.773918 1.6071938 5.5326567 -8.985847 18.540087 7.791216 -10.428564 -11.7517 -9.053341 -3.348157 4.903361 -11.477885 -23.209904 9.068389 -39.114117 -19.563324 -2.3229132 6.5695186 -13.866721 11.544432 -8.344233 16.032948 -12.999686 -3.8884597 11.410422 -1.8413002 26.533146 0.38126525 -0.047935188 -5.0647464 8.881878 -8.954008 -4.1679215 -4.330081 8.195025 -4.6476436 17.872759 -9.21402 -9.890221 8.426085 37.52498 16.709457 -2.0411685 16.69523 -27.553343 -0.2377227 26.136635 -22.889364 -2.8743255 -9.048032 8.771552 -26.390493 -16.529692 5.9589524 -2.4397304 -1.6119735 11.509307 14.422554 29.288872 2.914037 2.351823 -14.190013 -0.7608197 24.965464 32.510796 -7.23413 8.132009 -2.5998132 6.18391 -19.556934 -36.908726 -9.857633 -15.966938 16.29612 53.298164 -18.88051 -1.85751 8.839246 40.54594 3.55383 36.82921 -16.571903 36.456734 -14.796702 -4.3194094 -29.094648 6.5932827 -2.8071876 14.573631 15.500192	Colistimethate A(5-) is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A. It is a conjugate base of a colistimethate A.
91848192	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442667 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.5693817 4.1598706 -0.91398644 4.832706 -6.645314 -19.856472 8.586226 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0.8487171 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.43328 2.3817832 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633098 4.9739304 -0.2863654 16.601707 4.9956794 -2.291647 7.808334 -0.5915653 11.877016 1.086219 -3.6905894 7.6389885 -2.7648544 -0.8725941 3.1252842 -5.8152423 0.50751036 4.383422 -4.437411 -0.54989594 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.454161 -12.579928 9.074044 -0.73656255 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844388 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.043358184 8.8116045 3.7954543 -0.40315825 2.1368506 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.6749847 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.32535 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997386 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.3643928 -2.460676 1.2909333 8.137972 8.710623 -1.921868 -0.29101917 -9.155352 1.3946896 -8.078786 -0.42089662 0.3279086 -3.907982 2.8614953 -6.4648128 2.2520626 -1.2114959 4.9758472 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600442 6.1438656 2.0800614 -1.5055801 -6.408725 -2.9119558 -4.565031 6.165231 -0.7567419 1.0560912 3.137231 -5.600255 -1.9175832 -2.312533 0.45931488 7.3982625 -2.7152824 -8.305139 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587898 8.599746 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511875 -1.9634633 -0.5530569 7.0604153 2.4884422 1.3616647 -5.3159018 -1.600214 -2.83245 2.7711592 2.6155043 -5.8709855 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.312571 4.0227675 -6.888741 -3.7220259 1.6996773 -0.09850146 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545533 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781816 0.26579568 7.218932 -6.6903243 -5.2253346 -4.1757736 9.667438 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Alpha-L-Fucp-(1->2)-beta-D-Glcp is a glycosylglucose consisting of an alpha-L-fucopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-fucose.
70678990	-6.649106 13.7857 7.624655 -1.5806618 1.0954945 -40.20491 5.054817 -1.4705799 24.330164 9.222526 -0.8589283 -9.833601 -19.931372 13.2725315 10.751312 -5.4541755 11.331158 -18.444376 -48.430965 22.878668 -12.055351 -31.311316 -22.805265 -9.795499 -17.855846 4.4683 5.3040543 12.715075 3.430873 -12.52973 5.358585 -4.0894885 5.8428392 17.98917 34.52709 0.1364252 -10.844268 20.887972 4.760639 0.34346038 -22.047173 8.596901 -4.124968 1.8846908 -6.1411996 -0.5081043 -2.1964333 14.639994 -1.9229002 43.151962 14.699845 -6.6017118 21.036463 3.0470548 31.736471 0.47531408 -8.286308 20.642939 -7.8434877 -4.433947 9.23478 -14.677835 2.4708667 11.184444 -13.066186 0.23345712 9.6008 8.646891 -1.4394271 -15.45092 1.3780363 9.251205 -22.341732 8.802109 -0.26299247 -14.036674 -35.570225 22.491047 -1.0527208 5.2429094 -20.427996 -14.481801 -11.382967 6.4159236 11.852047 -5.2221746 18.15851 4.934658 16.458574 -6.7443414 -3.1108599 -0.04908542 -1.01914 7.7525 -4.3279386 -9.726674 17.40267 6.1352587 0.78219455 -7.8716755 20.217216 -2.3692517 -27.99586 -1.0726666 18.92291 8.467081 -3.3552914 2.3862007 3.097672 10.713763 -15.728004 12.889459 7.604897 -3.933552 29.624723 -19.891142 -8.217059 11.357222 20.78596 16.525948 18.689613 7.255621 -22.578138 -7.59912 14.076595 -39.853912 33.93995 16.327251 -25.661173 16.64059 -0.027645659 8.989419 -26.42755 34.818954 42.938423 9.047665 9.941488 -7.455598 32.409294 28.360626 -16.94545 -0.7976594 7.2326107 9.163486 44.42794 -15.637904 -15.755955 33.304657 -26.300104 4.107705 17.287048 8.739908 -19.759094 8.736036 0.26086712 10.690555 37.687122 20.246698 40.468845 -9.345961 -37.8742 2.20323 -18.123276 -1.042182 11.974853 -5.352359 56.5149 16.301886 -23.387909 -0.3963163 16.54483 23.48866 16.548552 -3.9298089 -6.8953266 0.6050011 26.560932 26.544355 -6.646749 -4.6609883 -22.008736 4.619781 -20.056297 0.68043846 1.7543046 -7.872582 5.303395 -15.996405 7.510135 -1.6644864 13.563231 10.883196 5.468863 13.766562 2.1494744 14.323459 3.8713956 1.9724778 4.665319 5.0335526 1.841605 -3.2829463 11.2149105 28.007778 10.4962015 -1.7858926 -4.4519815 1.6903435 -0.84597087 16.139894 4.0593996 -5.6659846 -15.2623625 -8.152087 -10.633333 17.326294 -4.268469 0.45817715 9.437686 -11.936216 -4.549184 -1.3191707 -1.6412672 19.549625 -8.657173 -19.427933 -19.665215 6.9569564 8.99206 10.520373 -0.1826984 5.2509913 5.1626096 2.850993 -4.9314256 3.0223067 21.339264 -2.066021 -28.674776 -12.850875 -6.4012074 -2.0142899 -1.1562748 -5.503202 16.971687 5.1337457 3.8378568 -14.360368 -5.635022 -4.9163647 7.4638505 6.843337 -13.285784 12.220234 12.916808 16.838434 0.49751693 -29.577702 -12.660638 8.252195 -14.698463 -12.996902 4.709912 -3.0023606 4.0312243 -7.938129 14.119364 11.951345 21.310509 -4.6029415 2.398757 0.27201548 2.8590493 2.3234107 30.829811 27.804115 -3.8271492 -13.643512 14.997556 13.679927 -0.14959311 -5.5427084 5.337641 1.4464393 20.011003 -18.410559 -12.104473 -8.047878 25.117262 7.0186586 10.653305 -12.755216 35.316216 -3.8528032 8.4998865 -31.16002 -5.4051914 -7.8044076 16.955606 7.7384667	Alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-D-GlcpNAc is an amino pentasaccharide comprised of a tetrasaccharide chain of beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl, beta-D-galactosyl and N-acetyl-D-glucosaminyl residues linked sequentially (1->3), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactosyl residue proximal to the reducing-end glucosaminyl residue. It has a role as an epitope. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
107802	0.089034334 1.9476 -0.43191275 -1.4066079 -0.5226625 -2.7893229 -0.76752555 0.7620185 -1.6084313 0.77638733 1.0563304 -3.202799 -0.38918623 -0.109436184 -0.3454563 -0.8441444 0.20217893 -0.51795727 -3.4775462 1.7177203 -2.1086416 -2.4066362 0.5614134 -2.8315053 -1.0044197 -0.08158225 0.75746566 2.2394934 -1.3407689 -2.3457315 0.12679827 -1.9262068 -1.2770563 2.5341616 1.7431706 2.0734959 -0.67865086 2.800075 -0.13492982 2.1222224 -1.7496749 0.40051875 -0.46395913 -0.37028876 -2.7697582 0.03875032 -0.19825096 0.87527335 0.17558187 3.0469832 1.5894247 1.401204 0.9856665 1.6726301 0.5255109 -0.26712206 1.1185037 0.63895917 -0.49562493 -1.631259 0.4855539 -3.4207544 2.1447115 3.2755208 -0.24854565 0.107322276 1.6948117 0.014268413 0.25468066 0.40469265 0.45083648 1.3388871 -2.0283842 0.5591156 -0.75688225 -0.245729 -0.985934 1.358674 0.7574835 1.2020642 -1.771263 -0.89009964 -0.23115912 2.0337021 1.4240983 -2.1874006 0.28057405 0.8688822 2.88826 -0.32422742 -0.11132909 0.6817841 -0.17247047 0.62668747 0.31158435 1.401853 -0.22768262 -0.043357328 -0.38643625 -0.3455291 1.1288613 -0.3995128 -1.9947387 -1.8296694 -0.5827 0.09309835 -1.6290491 1.3081912 -0.87693274 1.6144842 -1.323684 -1.0976043 -2.6504676 -0.8139266 0.31207916 -0.35981473 0.09939322 2.585794 0.8366202 1.65498 1.2554973 0.647172 -1.8234165 -0.6077516 0.6024736 -1.4769568 2.4062152 2.9666657 -1.2313389 0.54427767 2.7577558 -0.029156685 -2.529501 1.6422982 2.04434 -1.0002449 -0.2084583 0.59653914 4.657609 0.24415147 -1.9047428 -0.63562226 -1.3911276 1.5803204 3.1326463 -3.830334 -0.6906067 1.5220634 -1.031412 1.1425251 -0.011935934 -0.5450758 -3.5872855 0.92012876 -0.009573281 0.28990215 2.6917086 2.4840257 3.190703 -0.8788266 -3.234086 0.29767925 -0.8241911 -1.9075823 0.9727424 -1.191508 4.0624847 1.3476993 -1.7341136 0.98403263 0.3013331 2.8381138 1.265492 0.6299796 -1.1183223 0.5439517 3.745613 2.8196156 -1.8716542 -3.381599 0.672964 -0.6790996 -2.7877166 0.7763829 2.1794353 0.63713425 -2.1802108 0.62599456 1.6426034 1.9634333 1.9210794 3.059795 0.08380223 -0.028125396 0.26907077 0.5331968 2.193974 1.0028884 0.67919135 -0.32240656 -1.0689121 -0.28432855 0.78673613 1.9578986 -0.008384567 -0.7510011 0.72450894 -0.18345672 1.3142046 1.5606099 0.86973685 0.32409826 0.83848953 -0.8662532 1.0249169 -0.032207906 -1.8288475 -1.6690649 1.4960991 -1.0645103 -0.8453521 1.6167737 -0.90726197 2.4689322 -4.2604127 0.36928827 -1.3595183 2.2636456 -1.6153668 1.2444028 0.6977747 0.9846767 -0.79226744 -1.5913606 1.6140845 0.11942515 2.3283033 -0.067064926 -2.0875375 -1.081932 -0.13044234 0.54045856 0.9536793 -0.36773255 2.2702882 -0.54056025 -0.47968608 -0.43716943 -2.1151986 0.041018933 2.5729868 0.9682787 -1.1606531 0.75935036 -0.61982673 -0.95451254 2.3327034 -0.65467626 -0.75642794 -0.19664301 0.9676956 -1.9534987 -0.10127711 -1.0399157 0.62041676 1.0320169 1.131659 -1.0587398 2.2179353 -0.93743676 0.38440278 -0.70221126 0.22205925 0.6783081 1.7976797 1.1970776 -1.0637151 -1.1159734 0.45253235 -0.83507335 -2.065875 0.85179734 1.1372283 0.84078205 2.292588 -0.02887202 0.517825 -0.1559708 1.530631 -0.40513784 2.7163866 -0.3667214 2.443572 -2.395126 -0.61410815 -3.831934 -0.32082096 0.018274851 1.2728417 2.036966	3-hydroxypentanoic acid is a short-chain fatty acid that is valeric acid in which one of the methylene hydrogens at position 3 has been replaced by a hydroxy group. It is a short-chain fatty acid, a 3-hydroxy fatty acid and a ketone body. It derives from a valeric acid.
118025540	-0.81458247 11.269789 -6.054175 -7.483728 3.5384424 -8.573823 -13.368944 6.698815 -9.374971 4.5889454 12.169906 -8.794565 3.4183354 9.888967 6.5012655 -3.1323445 6.97633 2.8225467 -15.94668 9.669299 -9.34379 -2.7028475 -3.3596795 -12.018989 -2.7936656 -0.49399555 1.0571905 14.740993 -3.67184 -10.474295 -0.542956 -0.42966396 3.354882 9.730955 6.528349 7.455481 4.7627974 7.64069 1.6263777 -0.9948565 -4.0389433 2.100911 3.4226801 -5.855473 -3.6052802 -3.3266845 11.387799 -8.407756 -2.1835837 5.9097586 10.635923 -0.32542956 7.870001 4.3174157 -1.0563658 -1.2455167 -3.8031566 -4.2045746 -9.098089 -2.1191 -0.38636875 1.41687 0.7781633 6.9012637 -6.089921 4.922448 -1.8119856 0.70265913 -0.91053706 1.4437153 0.036179364 5.2108927 -6.5959287 -0.111304134 -4.933571 0.29944402 -7.2104845 10.292947 12.456228 14.350457 -2.2232673 -5.579253 1.2065952 6.7375646 -0.029837102 -3.5112395 2.671855 -3.0100675 13.635681 -5.842684 -4.011918 -6.621864 -2.6726446 4.689857 -0.9093956 3.9978838 -3.980812 -1.9945252 -9.313186 1.3970876 -2.0764017 -8.061835 -10.069773 -4.070307 6.0245476 2.003139 -0.65051526 -8.888081 -2.6044257 7.9310517 -6.7884836 -7.245175 -8.86675 -6.069426 12.343048 -9.318805 5.563442 8.490742 2.6454875 12.490472 5.397845 -4.9283643 -7.5263977 -0.95781577 15.471675 -12.969236 15.372651 10.069202 -0.020099692 7.563286 11.581185 -2.1830716 -19.571875 10.656581 13.333668 3.9231133 -2.1418529 -9.645785 7.0926523 11.573251 -3.7777736 -1.9395072 1.0746663 7.502089 11.519744 -12.414093 -5.7616906 8.552263 -13.4665985 3.036689 10.914128 -4.258335 -16.021448 3.7598062 -0.6527662 -6.1065097 6.201134 -0.29743186 4.747405 -13.901708 -4.3995557 -0.76243764 -12.879432 -5.3638415 4.754723 -10.874984 17.39555 10.130021 -5.2878766 -4.573861 -4.771251 -3.415926 11.350703 -1.412725 6.0681405 -7.02773 3.7369132 1.2219326 -9.7190075 -0.17476003 13.272661 -1.0572042 -5.8149347 0.52162564 9.694222 -1.2411759 -10.021968 6.225709 -6.020486 0.96922785 17.520502 -1.616901 1.1946743 -4.1460137 -6.80648 -1.7315049 5.6359887 -3.7928772 0.6198369 -0.15581965 7.2766848 -14.316385 4.569184 3.0442235 0.47018415 5.2620907 2.5984046 -1.8344685 9.06681 5.9332166 -2.8128028 13.091743 7.3894544 3.3509433 12.491853 4.341528 -2.7508297 0.67447 -6.077209 -0.40159327 6.2550807 -13.13956 -12.242017 -6.1709404 -11.128298 2.0552816 7.6170382 -8.830669 2.1997159 -1.9892528 -2.3723097 10.054061 3.1633327 -5.48466 -1.4043707 4.827306 -1.6906662 -0.15019721 1.7502298 -1.4246833 1.2673963 -9.598069 -6.715186 -1.1836207 -5.1801105 -2.3318522 6.831918 3.335354 -8.235411 5.1549554 8.262565 8.372644 9.170387 -0.14997149 -10.320465 0.88012147 9.89031 -9.396562 2.274209 -11.368952 -2.0414822 -2.2511003 -10.679232 5.3691416 -11.860735 0.036955774 -1.57462 2.5906937 5.5426974 7.3568373 0.33536953 -2.8884048 2.693244 14.345385 17.382221 -11.578746 2.3458133 5.52279 -1.4162852 -3.6536477 -15.374524 -9.60478 -6.3444805 10.597724 3.776446 -4.5982046 5.8326807 -3.4903038 7.170668 -3.105751 4.6753325 0.58193624 10.1079235 -5.7205977 2.69246 -8.485409 4.090259 4.691885 1.1100439 5.7570724	THZ531 is a member of the class of indoles that is 5-chloro-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine in which the piperidine NH group is substituted by a 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}benzoyl group. It is a first-in-class CDK12 and CDK13 covalent kinase inhibitor with IC50 of 158 nM and 69 nM, respectively. It has a role as an apoptosis inducer, an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of indoles, an organochlorine compound, a N-acylpiperidine, an aminopyrimidine, an enamide, a secondary carboxamide and a secondary amino compound.
65533	-0.060578536 6.4238186 1.8857634 0.3266402 0.47761193 -11.506038 1.6062579 1.2959884 6.0866513 2.7147872 0.65663236 -3.739488 -5.062008 5.368291 2.1200476 -0.88389367 3.1213923 -3.1364908 -13.199064 7.2757607 -4.077581 -8.005005 -7.0852933 -2.2916236 -5.9637847 1.1602643 0.55453026 3.1424062 0.53759855 -2.461584 0.4550941 0.36524922 2.1685786 4.722128 9.608164 0.6808981 -1.0787721 4.8431177 0.58203995 -1.0346237 -6.538853 2.2337863 -1.8677773 -0.5402695 -3.5394287 1.1464772 0.890786 2.4137895 -0.63750666 8.730358 4.878032 -1.5341923 4.64468 0.7431961 7.791786 -0.3401583 -1.7260746 3.5839698 -2.9927328 -2.5375853 2.1789286 -4.4358664 2.173357 4.787475 -2.5379648 0.41475675 0.95046324 1.8844357 0.17110683 -3.3386803 0.50247306 3.5838413 -5.9421678 2.99121 1.1335869 -2.00793 -8.222801 6.12632 -1.03482 1.0797032 -2.7249446 -4.1437244 -2.5329351 0.6575394 0.8797999 -0.59446555 6.561477 1.2622962 4.2766933 -2.3013866 -0.71584636 -0.9289877 0.6211433 0.30109113 -1.0700308 -1.7592082 6.2074285 1.1327578 1.3564067 -1.5997014 5.515114 1.3303943 -7.536597 -1.0835353 3.4802482 0.97763735 0.252415 1.6911042 2.3868625 2.7173085 -4.8385406 1.379664 2.1334364 -1.0265026 7.5035276 -4.55271 -2.151865 1.3134183 5.067545 3.7759743 5.516778 1.5560613 -9.398017 -0.7325736 2.1540744 -8.423225 7.836751 4.8364534 -6.0238833 4.9795384 0.6780653 2.8011081 -6.2052245 7.4996724 12.154251 1.6305785 5.544188 -1.5128957 8.450363 7.0326653 -3.331902 0.53797746 1.6341951 2.4583137 11.830389 -4.510559 -4.428251 9.16866 -7.483458 2.3467398 6.66568 1.6818401 -7.219348 0.97155064 -0.7871419 4.1913652 9.969633 6.066877 9.916966 -3.1988587 -7.7604523 1.3418989 -6.0548224 -0.6854797 2.6662512 -2.3544188 15.170297 2.8251314 -5.125706 -0.5739787 4.737621 6.640405 5.0186796 -2.1091204 -1.6215798 0.3761278 7.7293706 5.1972103 0.479311 0.565998 -5.1601973 0.49501646 -5.063559 -0.26523188 2.2698088 -1.6458498 3.2438874 -4.527717 0.9057274 -1.4226816 3.9102762 4.015563 2.1680286 1.6738828 -0.62005854 4.884511 1.9260676 0.28772587 -1.3048955 0.19918144 -1.0182214 -1.2808217 4.7135153 6.3885546 3.5149806 0.75199133 -1.5126028 0.85781854 1.5699838 6.020206 2.0323403 -0.23729809 -4.2632494 -1.3055801 -2.2540052 3.2469242 -1.5476006 2.1585698 4.4184256 -3.070828 -3.0257492 -2.3233254 0.033639923 5.317579 -1.5265296 -6.005395 -4.744499 1.177385 1.832887 0.62014884 0.3863098 2.029282 0.55556506 2.2034261 -2.2675443 -0.4674781 6.3055205 -1.0908984 -6.1405883 -3.1654627 -1.8871557 -1.0261698 -1.2393943 -0.7302478 5.674028 0.83899266 -1.086922 -3.3526635 0.068203054 -1.4352468 2.135474 1.5005082 -2.8906157 2.5927074 3.663212 4.7192116 -0.53406346 -8.161195 -3.3026242 2.2362242 -4.1558895 -2.7095206 1.4794221 0.15997612 1.8127211 -2.498533 4.7771344 0.5047973 3.451714 -1.4620365 0.21885298 1.8521 1.2434947 -2.4961898 8.095618 8.218414 -1.0677845 -5.6332564 2.3888216 2.8271308 2.372294 -2.8079612 -0.90364933 -0.68088055 4.3892775 -5.647813 -1.690832 -2.8282669 5.2720537 1.0281955 1.4942025 -4.1644216 7.8034 -1.351079 1.5635862 -6.3610473 -1.8916018 -0.4019963 4.785121 3.0386138	Alpha-D-glucose 1-phosphate is a D-glucopyranose 1-phosphate in which the anomeric centre has alpha-configuration. It derives from an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 1-phosphate(2-).
3080714	-3.1097956 6.4508095 1.1530747 -3.6514435 2.2848315 -17.045938 -5.8492546 1.6814153 2.1058621 2.2316706 7.2427654 -11.047786 -3.1978164 15.627495 10.663116 -0.6197628 6.817373 -2.81221 -22.096529 9.660755 -5.7698016 -11.424593 -1.8146547 -9.39194 -0.6654514 1.3479563 -0.87417465 9.521076 -1.7088658 -3.8533888 0.5545758 -1.3570957 6.165532 6.0288157 6.278232 3.048762 -1.3738523 5.798905 2.030464 -2.4287744 -7.501213 2.2389796 -1.1346548 -6.2880945 1.9067934 -1.2466747 8.27404 -1.6546687 1.6472096 15.95209 8.793119 -0.18152577 6.444548 3.5808315 3.9251795 2.6635928 -8.9004345 -0.26468557 -4.367468 -1.2441604 -2.7512603 -5.770475 -2.1800222 2.8760355 -2.109124 -1.3622305 1.4131645 2.6846902 -3.8958607 0.666491 4.539616 1.9430897 -3.397181 3.3200743 -2.6933072 -6.458168 -13.121511 15.436838 8.105316 7.2342825 -0.58644474 -7.7964377 -2.280726 0.23657113 2.4446287 -2.137745 4.0731235 -2.2122045 13.015144 -5.5401855 -0.5864423 -9.906468 -1.238235 -0.057315458 2.4861486 -0.9395369 4.822328 2.6978498 -6.778898 -0.34865558 4.4465556 -7.638853 -13.591397 -3.1303198 10.168045 2.9678576 -0.8121528 -2.3367765 4.8200426 -1.3069069 -8.084314 0.25664976 -0.41810796 -2.198877 15.619603 -9.29936 0.58027625 0.66050816 6.6904244 10.511166 8.493447 0.76002055 -10.931535 -3.844735 10.78437 -14.660971 9.174561 10.864254 -9.64013 3.8356001 1.38306 3.1370435 -12.413108 4.186428 19.245602 8.389801 0.43767646 -7.792596 9.587017 11.826827 -7.1356826 -1.4017496 0.4075089 5.9317617 20.798439 -9.77671 -4.3216805 6.0843167 -11.661549 2.678127 14.402087 -2.4686217 -18.38321 3.8307436 -4.8211055 6.9464436 13.094268 4.2202296 6.3651834 -10.558955 -8.115119 0.842388 -4.1583385 -3.8405738 11.899792 -3.471655 22.270802 6.256524 -3.9749293 -4.8608365 2.9577575 6.567387 10.87179 -3.8941844 1.9210755 0.14781758 9.786886 4.2555895 -6.0973535 2.6292045 0.052367404 -1.5374279 -13.386864 -3.9383252 5.113648 -3.3132339 -4.3981633 -1.0849274 -0.15303728 1.4628755 8.991169 0.7474496 1.1574752 3.3611155 -8.123242 1.8410974 4.934103 -1.6837431 -1.3190829 -2.2114143 3.799798 -10.363577 5.2125506 6.296909 1.8520789 -1.4471657 -3.786542 -0.85843533 5.9760733 6.0241838 -1.0077523 6.546579 -3.0297997 -1.0825299 2.1150823 4.439332 -2.222529 5.332585 1.5307688 -7.4811745 1.1770474 -10.387328 -5.8222737 0.84526753 -7.009073 -5.2444177 3.6549094 -2.9437072 3.6652293 -3.5801444 4.5186152 10.719833 4.689764 -0.6332227 -6.0316925 -0.8586022 1.4891272 2.3422446 -5.264819 -4.7010026 -0.49770716 -7.9195576 -5.350029 0.02131194 5.620621 -0.6281812 2.9404492 -3.737718 -3.8124194 1.6843356 1.160535 8.610452 0.7933549 4.5523844 -0.63932353 3.370105 2.9116967 -11.725934 -1.8315899 -5.42592 -3.9097009 -6.8947997 -3.519468 4.702237 -7.6378603 -2.0941176 1.4857832 2.2413583 3.4489706 5.389185 3.8641877 -2.6569734 -1.1920311 12.489468 16.022467 3.6935897 4.157574 3.3210478 5.399144 2.3729205 -6.7761617 -9.757629 -4.056093 6.5917816 9.799885 -8.32253 2.8072598 -3.3282123 11.677777 3.1722467 1.7442151 -1.0531148 13.947909 -3.12445 4.5234222 -9.739128 2.3543751 -5.1235466 5.9248123 4.6274447	Pelargonidin 3-O-beta-D-glucoside chloride is a member of the class of anthocyanin chlorides that has pelargonidin 3-O-beta-D-glucoside as the cationic counterpart. It contains a pelargonidin 3-O-beta-D-glucoside.
5459912	1.2368189 1.9341476 -0.2227909 -2.4372184 -2.6361663 -4.5773816 -1.4967594 1.4003707 -2.8091629 3.132291 2.3132944 -3.6425595 0.67718977 -1.6890968 -1.5662928 -2.3961153 -0.36837775 -0.65874684 -4.076998 1.5483631 -3.6376605 -2.9927945 -1.66691 -3.5382025 -1.5617198 1.1733061 1.5410506 2.7344804 -1.5991592 -4.3155675 -2.6674087 -3.3502529 -0.20095578 2.7799473 2.4293828 0.99886423 -1.3255143 2.8519433 0.58525133 5.6228666 -2.493362 -0.6164752 -0.2238943 1.1154991 -3.0072448 0.96253574 0.13018712 -0.6968646 -2.7872927 0.7773493 3.8197865 0.81531465 1.4390057 2.2058656 2.3709595 0.27643648 0.7917044 -0.90988904 -1.4538379 -0.7593623 1.3187268 -1.6753879 0.7731162 1.1598842 -1.7827911 1.83482 2.666553 0.904368 1.0490891 -0.9200566 2.7494943 2.8531501 -4.2697663 -1.1613076 -3.3073294 -1.2717206 -2.2449102 -0.85061014 -0.013426304 2.8013585 -2.7716775 -3.896393 -2.296149 2.284441 1.3422798 -2.3129911 -1.3904722 3.4427502 0.33323008 1.2491231 -1.2712685 1.1386087 -1.7045662 1.6565791 -2.2843623 1.3285593 0.57295674 -2.1426446 -1.4589934 -0.2395762 2.2913783 -0.43677837 -2.149344 -2.4203277 -1.5865663 -1.3150923 -0.20022604 -1.144712 -0.16354355 1.7486666 -2.0560074 -0.46785527 -3.216298 0.34879777 1.9792279 -0.4766045 1.9076695 -0.049408242 1.346491 1.705846 2.869629 -2.4368422 -1.2811745 -1.4378086 -0.25248748 -1.7629702 3.4583757 4.843686 -0.1875163 0.18164963 3.4956582 -1.3037245 -1.9499468 1.5281804 1.0959162 -0.91344714 0.0786276 -1.1676159 5.1443195 -1.0880476 -0.37894344 -0.9162885 0.2457189 3.1685266 4.3779445 -3.057425 -0.28462058 2.7570748 -0.5458105 0.2950794 0.034905978 -0.06711474 -2.6498053 -1.3109945 0.7751464 0.5381475 3.3164449 1.7219889 2.073537 0.14548053 -4.482383 1.3443079 0.010401621 -2.7642307 1.2152482 -4.7578373 3.5096567 2.028307 -1.8225929 0.76620036 -1.099839 2.0110676 1.1688138 1.0859866 0.80056953 -0.53672457 3.5457485 2.281363 -0.63172 -4.7122655 3.6005502 -0.6868987 -2.3785822 -0.2722237 1.4028767 -0.0035707466 -3.1967034 0.77077305 2.1314366 2.6817665 5.1430764 4.4428835 1.0317689 -0.3586478 -3.9086127 1.7803361 2.434182 1.0112122 0.6808936 -2.03992 -3.8284779 -1.5511976 1.4001671 2.9091954 -0.0058865324 -1.0785654 2.106189 0.2758426 3.1015553 1.7112794 -0.984844 0.793282 0.8949468 -0.13883048 2.8787441 -0.4452343 -2.5068407 -1.4419693 1.273765 0.67406094 0.2246835 0.45758706 -1.845437 1.7339145 -5.4440985 0.38735893 0.17859188 -0.66890985 -3.1157653 0.81279576 -0.0023209006 2.1015325 -2.3088212 -1.0137426 1.6865362 0.5586255 2.7142847 -1.9064904 -0.2282258 -0.4621327 2.3430636 -0.5146774 -0.7928468 -1.0314709 1.2185724 -1.9455615 0.13466042 1.4221883 -1.5740951 0.85873723 3.59515 1.816786 -1.1365893 2.527199 -1.0946381 0.83963925 3.1431282 -2.4039595 0.7978242 -1.3365062 1.9985844 -3.0439475 0.49117762 -1.3954941 -0.44225225 1.724082 0.88805634 1.1785281 2.6262069 -0.9324062 -2.3373086 1.1265349 3.6537166 4.0136504 2.3819664 -0.71138453 1.9950023 -0.3834402 -2.1681252 -1.4282122 -2.742037 -0.7658636 -1.5554686 -1.2626145 2.76615 -0.34394488 1.483298 -0.082803786 0.47169244 -0.48640686 5.821977 0.15042701 1.6435772 -2.2780247 -0.5789665 -2.541991 -0.860906 1.5038368 3.6765995 1.1728277	N-formimidoyl-L-aspartate(2-) is a dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-aspartic acid. It is an alpha-amino-acid anion and a dicarboxylic acid dianion. It derives from a L-aspartate(2-). It is a conjugate base of a N-formimidoyl-L-aspartic acid.
498033	1.239823 1.4363073 0.43779364 -2.3542933 0.7734769 -4.246987 -2.3735213 2.1977363 -1.8542774 2.470487 5.13207 -5.154475 -0.31284383 0.96088994 0.98249733 -3.7768164 -1.6633127 -0.3756331 -5.7484455 1.6626002 -5.089492 -2.1136262 -0.31135905 -4.162169 -1.1503382 -0.029932525 0.004486788 3.827295 -4.5797744 -2.44763 -1.0020413 -3.0555053 -2.8800132 4.051243 2.9331293 2.5716577 -2.7363536 4.9724345 -1.1747687 0.26616392 -0.8466274 -2.0187502 0.6084529 -0.15739276 -4.0073724 -0.16594772 1.5058286 0.082569286 -1.0034204 4.8848414 2.865655 1.6350781 3.363681 3.7117417 0.11852288 -0.7219697 -0.64205384 -0.13876654 -2.0434084 -2.402041 0.06829387 -4.0347977 0.887595 3.9604626 -0.39114076 1.1547601 1.9617167 -1.156234 2.000383 0.22660694 0.24460614 -1.8025345 -1.9133819 0.452552 -1.9149864 -1.2927525 -3.0237203 4.904562 2.1161687 2.978749 -1.1395332 -0.5571867 -1.1219009 3.5842125 0.6010646 -1.2193894 0.0267739 2.0664005 6.216909 -0.89052916 1.1884542 1.5577368 -1.2964098 -0.30856037 -0.10436584 1.9185253 3.5328705 -0.68900126 1.0984142 2.5773017 -0.8435494 2.120275 -3.3195157 0.8172286 -2.4676344 1.4917957 -0.5722199 -1.4126065 -0.058747903 2.966342 -5.7171516 -0.296182 -2.2622 -1.6428148 1.6482279 1.4691974 -0.21619199 2.6269026 1.772979 5.325396 5.7958527 0.9031302 -3.7518044 -2.3847384 2.8399272 -4.747684 4.8359623 3.1914115 0.7959806 2.350262 4.9660635 -2.4102786 -2.04854 3.7174904 2.1191564 -0.4557367 3.589158 0.19340491 4.8959413 0.95552385 -3.8068805 -0.04486443 -1.3248135 0.53801894 6.2483525 -4.0425467 -1.685988 4.2675247 -1.2108856 0.4888419 1.1602473 -1.1663475 -1.4897871 -0.6812383 0.034428 0.4464057 2.2848923 2.6951137 4.766985 0.315161 -4.0403986 0.43052757 -3.7509043 -1.1505854 2.7844687 -1.5391878 3.6442928 2.3847969 -4.4180207 1.4333829 3.847028 5.45655 0.5138803 0.5459667 -2.1947546 0.23628487 6.8217707 5.206564 -3.0428464 -5.831979 0.13811417 4.227821 -2.475563 1.1421835 2.994424 2.4823823 0.011969976 1.3486369 2.4188533 3.3452957 1.570156 6.3610187 0.081607446 1.2630563 -0.4201592 -2.0160449 2.4223742 2.353068 0.1641248 -0.040936574 -2.5702674 -3.4491265 3.397051 4.3965306 1.3182753 0.19962375 -0.28969473 0.12751532 0.9525064 3.2529044 -3.4852798 -1.1655833 -0.048222274 -1.76405 0.34917006 0.5568789 -0.8706056 -2.2200608 0.7539114 -1.4314926 -2.9007175 0.88878596 -3.7244856 2.3440154 -5.590126 -0.97908956 -1.5231822 1.685562 -1.0203956 2.3876805 0.5107719 3.0146298 -0.6267807 -1.453197 1.8132766 0.2011825 5.0474935 -0.33823118 -3.3687809 -1.1600031 -0.0949859 -0.88671094 2.1977618 -1.2080818 1.0666624 1.6302334 3.1787326 -2.2314613 -2.298288 0.9582739 0.86304486 1.288915 0.9223862 0.024129987 -1.120999 -1.586561 1.4543602 -2.3153944 -1.3742843 -1.3481851 2.4540303 -1.730578 0.46147272 -1.0598714 2.7989068 -0.9868107 0.11802253 0.36909407 2.981679 1.0619539 0.37289095 -3.3482323 0.38753545 2.7418797 4.5450377 2.2195299 0.49909276 -1.5874419 4.9230413 -1.6490568 -2.8707488 -0.9207471 -1.7909948 2.797915 6.9606185 -0.6404971 2.530591 -1.5740798 4.2368097 2.1126935 6.4680734 0.22932991 4.824783 -2.6745138 0.93561375 -4.3443046 -0.8826976 0.14306864 2.1639144 2.8442326	2-ethylhexyl sulfate(1-) is a organosulfate oxoanion that is the conjugate base of 2-ethylhexyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-ethylhexyl sulfate.
52929474	5.433795 11.499957 3.7646835 -11.111515 2.6745849 -10.620284 -4.9778905 10.429558 -7.5749683 7.100718 12.046379 -12.439215 3.297231 -4.162385 -2.6295946 -7.0059247 0.64539075 10.6422 -17.910542 0.94721246 -8.929323 -5.961906 -0.6594958 -19.851385 -6.542975 10.939578 0.25835317 15.538995 -10.464855 -9.917139 1.1456435 -7.660259 -2.4568126 9.822462 14.162828 9.782914 -6.6773896 22.900434 -2.831691 10.210673 -4.836152 -12.549556 -2.7237813 -7.005954 -18.40556 0.46343654 -2.6510606 5.634869 -2.2127714 9.907061 14.277685 6.430485 10.333388 9.891106 9.662646 -12.442438 1.7155324 -2.632922 -1.6309171 -6.684968 -2.4869418 -18.35361 2.8670225 23.025848 8.579632 2.2463675 -0.07309702 -3.0371938 9.650685 -2.8442802 -0.034145292 -0.7401042 -10.879049 10.59331 -3.4113724 1.7081531 -5.2254357 11.763556 3.2871032 3.907608 -10.375533 -3.0331538 0.1739195 11.374436 2.6324704 -0.29155555 7.58309 6.441296 21.4123 -11.940573 3.9021626 9.402654 11.035551 -2.3056982 -0.67193055 -1.6916238 6.7467284 -1.7859626 11.12486 10.769266 10.648949 8.16836 -9.942537 -2.0938041 -16.225546 6.968898 3.5318985 0.2211216 6.53642 16.640682 -8.260914 6.6785564 -14.7315 -2.6475098 2.5353827 0.58691925 -4.9145255 5.957434 10.935358 14.56975 20.52915 5.233069 -12.289786 -1.0700518 8.33942 -26.431932 14.846193 20.406315 1.8206878 13.913076 19.466986 -10.299373 -8.601771 9.418158 15.523636 -4.246733 8.817574 5.3837647 23.82145 2.7816045 -10.538137 1.4665917 -0.58415437 8.174224 20.160929 -27.241108 -7.916421 20.29193 -15.837964 3.1577604 6.591111 0.73641014 -14.560638 4.015378 -8.521287 7.3808827 11.726943 19.727598 27.365652 -3.6255066 -19.244467 4.3520856 -11.667526 -12.30669 12.857362 -0.03281564 13.068944 15.764188 -10.754222 11.961943 9.320867 15.8681345 -1.2467126 1.9719846 -4.8897333 -1.6317645 25.13387 8.757841 -17.975838 -19.4516 1.7522652 2.2496207 -8.642348 2.4644973 12.962257 7.8733115 -2.4634347 0.9145265 8.540589 13.226701 3.9779537 23.47828 -1.9682308 -2.2047625 -0.59807074 2.96243 5.022495 11.142645 6.105844 2.8761015 -13.387364 -1.9772466 7.8566666 7.099125 4.369914 -10.263893 1.6750342 0.81574816 1.7297227 4.1815434 -7.5086517 -1.1413678 8.394376 -15.448738 0.60812265 -1.326627 -10.397904 -2.7268076 18.45209 -5.1880555 -7.543764 10.425195 -10.032463 9.881716 -30.464443 3.1378803 -9.730439 1.6776404 -11.063643 10.519663 2.8597438 5.2871656 -9.464843 -8.950951 1.5449167 1.344207 21.476324 -1.4522696 -9.087794 -0.6979359 -1.5550246 -3.4355836 5.528721 -4.959035 6.38499 4.7641935 2.4582942 -4.0579634 -5.272509 13.358319 10.836373 -1.7989802 -2.4764292 1.571073 3.554179 -4.313967 10.544732 -14.372253 -11.080356 -6.212329 3.4830008 -10.105075 -0.89501023 -7.613183 11.245651 -1.1053337 1.910918 -10.4865265 12.378456 -7.22471 -8.509386 -5.073534 4.3355618 1.9472271 3.7163982 21.923594 -7.514347 -10.514794 12.273418 -6.2437816 -7.001507 -1.7669894 -7.197552 -3.591633 14.654317 6.2639365 4.2699275 -5.4323416 10.934368 8.515691 14.424345 2.5338404 11.20035 -1.8789927 7.4220314 -11.557 7.1979527 0.44330364 7.306876 9.939375	1-oleoyl-2-myristoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and tetradecanoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate(2-).
52921645	-1.6925299 10.015585 2.5091066 -2.111257 -1.2299865 -14.940892 -0.24691398 1.2420136 4.978448 2.4766703 3.6865447 -6.28791 -6.2835417 7.2312355 1.7919135 0.665642 2.7270334 -4.0194697 -19.483608 9.045401 -7.986718 -11.448866 -7.1990013 -4.301707 -7.8077054 3.1553059 0.7101177 5.6964946 -0.0032459348 -6.4246655 1.992699 -2.3159847 -0.099693626 6.4876485 12.648877 2.7226672 -2.8185415 7.799186 -2.301485 -0.36241764 -7.499872 1.2440277 -3.6385322 -2.959947 -4.801503 0.3687919 0.94687504 3.6719549 -0.8766902 11.618064 7.2933693 -0.5751472 5.821899 0.9685758 9.926364 -0.11890882 -0.09899467 6.170508 -4.1917677 -3.5033078 1.5970161 -7.268729 5.2855425 8.281017 -3.5039074 0.059230335 4.1837554 1.978049 0.40731514 -3.1739018 0.13067499 5.730641 -8.4173355 3.5830572 -1.0573273 -1.9689016 -10.239905 7.593503 0.1562188 3.5664654 -6.3526287 -4.8275657 -2.2858577 2.305133 2.442573 -3.6901808 8.02687 3.0672019 9.172388 -2.3730721 -2.0169249 -3.2533457 0.8502815 0.73701626 -0.5028865 2.1659136 5.4434695 1.9745591 1.239309 -1.1122683 8.237018 1.0296531 -8.66586 -3.4230087 3.4114146 -1.0046754 -2.0608172 3.5584295 1.1482906 3.6517298 -5.9122195 -1.4845722 -1.0595822 -1.2467284 9.036091 -5.272026 -4.3642764 2.982819 6.354149 4.7766066 6.834792 3.5819767 -11.710607 -1.0138649 3.4436707 -11.04018 11.407765 9.224423 -8.2060375 5.553355 2.0564513 3.7744546 -8.9994755 9.296787 15.221038 0.34851345 3.357404 -1.8383919 13.417917 6.6950674 -5.0511675 -0.39953673 0.9862319 4.0129805 15.168225 -8.281557 -3.940506 11.196946 -8.294033 2.2645993 6.5067744 2.2630596 -10.992665 3.0313926 0.18992794 4.5116982 11.86864 8.369476 13.25352 -4.910818 -10.344255 1.1841885 -6.771483 -2.3694859 3.517257 -1.4971492 18.314898 3.2364964 -5.8429713 1.8259711 5.3887887 10.027433 4.989846 -2.8938706 -3.8954065 0.17106354 12.118993 9.0647955 -2.2736595 -4.155179 -6.491884 -0.66320336 -7.754881 1.663786 3.7544038 -1.2692213 3.4967885 -3.3968062 3.643501 0.758898 5.030743 6.959928 2.6177201 0.21768665 1.4887819 4.6812797 2.953053 1.4408969 -0.9743682 -0.7946214 -1.365613 0.7587125 6.726688 7.7027926 5.7591004 0.5407967 -2.8974166 0.41369796 1.7330434 4.8921967 4.1708517 -2.2397773 -4.670149 -0.8284724 -3.8669112 5.2057395 -2.1508784 3.033848 7.0827184 -4.0873775 -3.3230426 -1.5764306 0.3233068 6.8682814 -5.336873 -5.9005246 -6.528404 3.267966 -0.4184397 3.261967 1.3724238 3.3911955 -0.5325871 1.6582142 -0.37525773 -3.3136842 6.8774076 -0.20387603 -9.042708 -4.7244234 -1.847894 -1.2374655 -0.17871697 -2.7120605 9.889623 2.118464 -2.6060119 -4.6370707 -0.61421394 -0.42063245 4.1278386 2.8243322 -2.053911 4.97584 3.4901445 2.7885017 0.93738544 -9.532162 -3.7663078 4.9104867 -2.9404995 -3.179022 1.3646251 -0.5292471 2.8447826 -1.2160628 5.502357 0.30367714 5.9021 -4.1536055 1.5236962 0.16227508 -1.5091889 -3.611747 11.852313 11.906489 -1.952981 -7.870174 3.3478403 3.2370968 1.0843066 -2.4657848 -0.7968463 1.5801255 8.8231 -5.3560596 -3.3586926 -2.1908288 8.242347 2.1900034 3.1556013 -5.3200345 11.626149 -6.4522448 0.67929983 -9.808034 -4.81096 -0.82584715 5.725753 4.173833	Alpha-L-Rhap-(1->4)-D-ribitol-5-phosphate is a disaccharide derivative consisting of D-ribitol-5-phosphate having an alpha-L-rhamnosyl residue attached at the 4-position. It is an alditol 5-phosphate and a disaccharide derivative. It derives from a ribitol.
50909843	-4.956356 8.111125 5.012676 -1.4075849 0.6082785 -25.615892 3.3619864 -0.65539545 15.083271 6.551408 0.10824731 -6.486123 -11.610266 6.0927653 6.2101197 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366785 -15.047812 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963482 -8.537881 3.5201426 -3.166449 4.0995336 11.654039 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.83428746 -13.337427 6.0249066 -2.0362947 1.4981014 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.357178 9.783368 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.7517495 13.490626 -4.584091 -3.7552876 6.6704764 -9.2943125 2.68509 6.6582565 -8.997617 0.8906677 6.90243 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957154 4.747697 -0.79038656 -8.881934 -22.732826 13.487686 -0.31028917 2.8236701 -13.293354 -9.887863 -8.037347 4.2487574 7.9410944 -3.8129115 11.709257 3.644156 11.226465 -3.7008882 -1.9309231 0.49266824 -0.3122953 6.442786 -2.9663703 -5.651946 11.8098545 3.638749 -0.53201485 -4.7816215 12.958442 -0.9578761 -18.37681 -1.1677315 11.124529 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.615937 3.939273 -2.3972685 18.63549 -12.817228 -5.1573186 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729334 -24.354027 21.824532 11.18357 -15.60464 11.257681 0.5457123 7.1940475 -17.730225 22.747013 26.90091 5.0258827 5.823395 -4.6629076 22.806747 17.912113 -10.264707 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.33724 -13.343933 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.627548 -5.8007345 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.67499 -15.675987 0.27128237 10.221562 14.771435 11.504003 -2.3691034 -4.4036617 -0.15077193 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359288 -12.779517 1.0429627 1.383408 -4.340349 3.0244102 -10.0503645 5.018941 -0.65269923 9.544186 6.772223 3.7283998 8.288073 0.8703673 9.529584 3.0175486 1.7790236 3.1550963 3.242601 0.3147776 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.6065607 0.8984368 -0.24386144 10.032387 2.6191208 -3.27968 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291814 6.8063073 -7.090293 -2.4803095 0.6269701 -2.473406 13.039025 -5.8961697 -11.714988 -12.208285 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601084 2.405508 -8.785032 -4.2295365 -2.2563262 5.117707 4.639448 -8.071118 7.3378763 7.558364 10.061698 0.7078283 -18.551647 -7.8686614 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.51759 0.6351226 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350577 -2.4357896 3.9907255 0.69037354 13.142957 -12.096895 -7.1040807 -4.105922 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.035412 -3.535273 -4.255344 11.556312 5.516659	Beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp is a linear amino trisaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as an epitope.
11312307	0.8463534 5.296781 1.4467007 -6.043758 0.23311767 -6.2147946 -3.750733 3.982728 -4.950504 2.5048192 5.157258 -9.581256 -0.89587235 -0.4963144 -2.003694 -2.407742 -2.5149274 1.7056589 -10.348601 1.3473743 -6.380698 -4.724309 -0.89208275 -9.635743 -2.2261384 6.3891006 0.5983063 5.561386 -4.0473247 -6.151122 1.9182106 -4.5357003 -1.4223722 5.0339932 6.4701247 4.6256566 -5.0254426 9.772227 -3.2030556 5.332968 -3.152086 -6.6025867 -1.2376324 -2.0835745 -7.543834 0.63351554 -2.3279872 3.9797266 -1.1495267 6.9146867 5.3893147 2.7279255 3.598842 3.5526326 3.5076814 -4.0705924 3.1650326 0.37039113 -0.6099478 -3.6214619 -1.9952651 -9.532667 4.373419 10.483462 3.002771 0.59914213 1.401524 -0.22450279 -0.5560712 -0.6758225 0.07921171 0.8292748 -4.201979 3.5807915 -2.9458976 0.6255564 -0.9818974 4.8453608 0.79496247 2.2385223 -6.2918677 -2.1014857 0.80448 5.5577517 2.7857027 -2.5374796 4.8389826 3.1474442 10.575403 -3.038282 1.2416059 1.7159133 2.4289675 -0.8932359 1.9438632 2.2043815 0.12981421 1.1216233 1.8111498 5.359527 5.4052844 3.811527 -4.2963395 -2.3225412 -4.2502117 1.353322 -0.21123074 4.9741945 1.4677608 4.929395 -3.6513822 1.2588539 -6.432799 -1.7964526 2.942138 -2.1051013 -1.9864815 3.6308665 5.350236 7.5718765 7.480731 4.062706 -8.005649 0.3812947 1.728699 -8.69468 5.6931376 9.6677685 -0.6978991 2.9604616 8.702396 -2.5385325 -3.668524 3.6534421 6.6901264 -2.7740223 1.5450909 1.7998799 11.914207 -1.5549377 -5.617478 0.35026908 1.103647 4.5310736 9.891452 -11.485222 -3.5283942 7.9804816 -5.591953 1.811226 2.7440386 -0.11149512 -7.3691816 3.3147633 -2.6886353 3.1863604 5.646797 8.307468 10.367718 -1.0211931 -6.514422 0.95660573 -4.3497925 -6.1103635 5.4693627 0.98013085 7.282295 4.6268864 -2.002617 5.7143173 1.8167039 8.217556 -0.20862718 -0.8671386 -3.183904 -0.025627121 12.082724 6.2737174 -9.62688 -11.962368 -0.37208185 -0.110536456 -5.395885 1.5048114 6.3676353 2.9591043 -0.046896763 -0.21384524 5.9194627 6.890337 2.5659232 9.537665 -2.1911266 -1.2519622 0.21503837 2.4075212 0.82490516 4.918519 3.0532331 -0.11325681 -3.4765923 0.1737145 3.5390341 2.4094455 3.662519 -5.047779 -0.74108994 -0.24808931 1.0413433 0.37496412 -0.024738938 -1.0105321 2.6272888 -4.2146254 -1.2270854 1.3697865 -5.13745 0.13560086 6.9499354 -3.7480776 -2.9342823 2.9494367 -2.3492222 4.4518523 -13.78772 0.97565585 -5.114667 0.6488947 -6.0394835 6.6736097 -0.06431131 2.3200536 -4.1260505 -2.559469 2.288075 -1.5808854 7.709932 0.72879 -4.13971 -0.58229744 -1.0197877 -2.6567905 3.313702 -2.1054633 5.488382 3.0306573 -0.33578956 -2.8129117 -3.1946127 5.339055 5.25064 0.5803605 -0.65858835 3.9247904 1.4081358 -2.6285803 4.1688104 -5.844196 -4.8178134 -0.68470734 1.5093932 -4.4665103 -0.28020966 -2.7002454 4.8157287 0.8247775 2.3814511 -3.6360815 6.856988 -3.154971 -2.3844838 -3.1567037 -1.8925692 0.12179628 4.0553374 8.833237 -2.6484933 -3.8529522 5.177916 -2.3213239 -3.4903631 -1.1502194 -1.3798139 -0.49919835 9.208218 1.4142996 -0.3816114 0.62772125 6.0793567 4.1771517 6.2305245 1.0045238 6.773117 -3.7200377 1.184154 -8.404848 1.8179151 0.51055783 3.4259517 4.3750386	C16 phytosphingosine is a sphingoid that is C16 sphinganine bearing an additional 4R-hydroxy substituent. It derives from a hexadecasphing-4-enine. It is a conjugate base of a C16 phytosphingosine(1+).
82017756	-1.1276973 8.518937 -4.5424643 -6.39424 2.9615397 -6.8350153 -11.210175 6.6508007 -4.139621 2.307633 8.723266 -9.940848 1.513119 10.669741 5.0862336 -2.8575618 4.420326 0.9906388 -13.692015 5.8528905 -7.3033504 -3.071951 -0.95328414 -8.92068 0.87655234 0.147015 -0.033744812 9.746339 -2.7514606 -8.19996 -0.22955947 -2.2420626 5.852989 5.9132295 -1.1739477 7.2058263 4.792012 4.2177405 -0.4512254 0.20171589 -3.8309495 3.1278334 3.6227245 -6.7862697 -3.840755 -3.0729089 10.969736 -5.5686316 -0.370769 4.1895633 8.240686 -0.8148079 5.8231444 4.8153872 -0.7845948 -1.7493727 -3.8610005 -7.889782 -6.922747 -0.84920776 -0.038872905 0.16302483 0.6598687 1.1484102 -3.5891163 1.6776239 -1.209923 2.2542465 -2.0704334 4.443237 0.7386936 3.0220025 -2.4123497 -0.68754494 -3.3218403 -0.50516754 -4.6994157 5.4996195 10.79366 9.798899 3.7794254 -4.4987283 2.9793854 0.7676203 -2.925568 -1.4675424 2.050958 -1.1094836 9.159408 -4.0409765 -3.3820167 -6.5418034 0.75105816 2.156607 1.2822977 2.979509 0.08267881 0.8237995 -9.490416 1.2879102 -4.1711073 -5.2713575 -7.4524374 -1.5105274 5.1950903 0.012249291 1.4092574 -6.5993595 1.821639 4.1920905 -2.9113057 -5.129106 -5.378826 -4.3530655 7.8953414 -5.4434977 7.174799 3.3814774 -0.2593526 7.5454054 3.1520395 -3.7996457 -6.5081816 -1.9376537 9.365902 -7.608146 8.312724 5.670835 1.6027324 4.162447 7.5034513 0.99187577 -11.503996 4.809699 8.724291 4.5813766 -2.675784 -5.6073914 4.523302 9.128082 -1.7764491 -1.6269749 -0.9599983 4.031252 12.000953 -11.07585 -2.6533816 4.700585 -10.557736 1.9060848 11.662657 -5.7988453 -15.053958 2.3492007 -1.944284 -1.4693995 5.895809 1.3311234 0.7817576 -10.400667 -1.8692857 -3.255873 -8.343721 -4.501536 6.766084 -6.2106075 13.21891 6.4659834 -4.893327 -3.64104 -2.0325837 -3.7504413 10.78985 -1.7271066 5.4487233 -5.7576246 4.8887157 0.265567 -5.636891 0.6508632 11.305916 0.38808855 -4.2340875 -2.3991754 6.5148606 0.8563076 -9.376119 5.177462 -3.6426547 0.40459126 11.333043 -3.2278392 -2.557171 -3.4033358 -7.538301 -4.318154 0.41927078 -3.046644 -1.2246352 -1.7116776 2.6675663 -12.323119 1.5246396 3.0735328 -0.9421159 2.7485483 1.1206703 -4.45709 10.142028 4.0168796 -2.2051277 10.8349695 4.0711355 4.62507 5.496032 2.9851627 -3.6942348 4.9934735 -2.1832001 -4.4869833 4.804003 -12.241781 -11.3282585 -4.41438 -9.206903 1.0561477 9.596124 -5.809417 2.9814534 -5.9264526 3.6357226 13.427469 1.1728605 -4.2809157 -3.27112 1.1575351 -2.2385702 1.8222995 2.3856752 1.0803858 2.1854193 -8.172791 -5.6959257 1.2017207 -2.172453 -3.7244797 6.7160554 1.5508746 -7.287606 3.1659846 3.7466698 9.6313305 7.9596577 -3.1261718 -8.053294 -0.39685997 5.126724 -4.2124352 0.54749936 -10.939001 -0.3595488 -3.7115753 -7.3248873 6.229886 -9.879762 -1.0061878 -3.2978392 1.399148 -0.70446414 5.361711 3.092922 -2.1883795 2.6275237 10.38879 14.467961 -9.531993 4.5091934 7.034393 -1.5886886 0.23799676 -9.247365 -8.821494 -5.7582707 9.574791 4.119286 -3.4243548 5.082336 -1.2341375 5.0081873 -2.8546584 3.0740085 2.5899718 8.086211 -6.581326 2.7435443 -5.9330406 2.4424095 4.3443146 0.046467453 5.148822	N-(2-chlorobenzyl)-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide is an aromatic amide obtained by the formal condensation of the carboxy group of 1-(2,5-dimethylphenyl)benzimidazole-5-carboxylic acid with the amino group of 2-chlorobenzylamine. It is a member of benzimidazoles, an aromatic amide, a monocarboxylic acid amide and a member of monochlorobenzenes.
137333724	-1.155867 5.439519 -1.4861901 -12.321977 -2.0102553 -13.594472 -0.7052394 4.959629 -5.408973 0.7972598 4.025975 -13.049121 -0.46026662 -3.6588233 -4.0636096 -6.7907424 -1.7042704 -4.199128 -11.795727 5.157018 -11.045732 -8.126892 -3.8215547 -9.143958 -5.162518 1.3140297 6.7003307 6.999432 -5.9590316 -10.610168 1.276891 -6.627749 -1.6003734 10.008149 5.8724337 6.186857 -2.815009 5.7238517 -0.86199105 13.146113 -3.2789536 -0.28822693 -3.4626381 -2.2969491 -16.343136 -1.4427646 -0.391931 4.6141834 -2.7635508 9.959801 8.009783 3.9707181 0.90458393 6.895339 6.189786 -0.50988746 6.9362574 1.499799 -1.4322217 -5.700675 -0.3710394 -8.248077 11.114074 8.085414 -9.577336 6.652582 9.830103 6.250932 0.029789919 0.80020666 1.587553 9.835257 -12.723804 -0.7605146 -6.3201513 -1.5468198 -6.963976 -0.6034643 2.9381435 11.374701 -11.3059225 -4.728208 -6.0576386 9.561721 8.641815 -6.8220963 -0.64872104 6.5337124 8.926314 0.07297289 -3.6258998 1.191268 -2.3237379 6.148835 -2.0227492 4.418233 0.8340429 -0.30159503 -6.9972954 3.9521194 4.109426 1.957762 -5.612927 -5.9545903 -0.44583666 -4.995484 -5.4541802 1.2371721 -2.8286698 7.768836 -8.126398 -7.1650047 -9.911045 2.3490648 0.71303606 -2.3496532 4.355138 8.369697 2.7723489 9.018901 3.8487864 0.12387602 -6.3182764 0.111319765 3.4475267 -10.245349 14.589181 15.2386875 -1.5681076 1.8564535 16.67388 -0.17835668 -9.719758 9.791155 7.3825316 -4.292399 -4.538198 0.1516838 18.68168 -0.5548419 -3.2769847 -5.076381 0.088281795 8.295784 12.25682 -16.025396 -3.5963874 6.9631157 -9.219403 -0.9737284 1.639157 -2.4581325 -9.02133 5.9490466 -0.16931331 -1.9033456 8.4418955 6.6775694 10.227655 -5.082199 -13.035398 0.9252301 -4.1038713 -10.505834 2.199199 -9.5365095 15.752637 5.4869947 -6.501606 -0.41876101 -4.7414584 9.818524 3.4900198 3.1302447 -1.9714917 -6.0988607 16.290821 14.44066 -15.499237 -19.669561 8.820402 -3.3332844 -7.1273227 5.396384 8.827104 5.2411346 -5.525554 3.3249702 6.612115 11.1216545 11.541926 11.3965225 3.7846315 -7.753811 -3.1742294 0.66925347 6.252386 5.7823997 3.4287271 -1.7769691 -7.44582 -4.3901787 1.9954545 8.581482 -2.2523646 -3.6808345 8.580619 4.17865 7.9597406 6.0681663 3.2916374 -0.7928299 -0.25203744 -2.869781 3.3704088 4.316565 -9.608802 -1.0979004 6.208194 1.2763364 -0.6129399 4.733645 -7.3858986 5.2382426 -15.108725 2.1991553 -4.601742 4.8320413 -11.139711 8.774755 1.5521765 4.1297417 -11.990769 -5.387643 6.1374516 3.7952905 8.105783 -1.1677094 -2.8289425 -0.37620306 2.9486148 4.728486 0.30117747 -1.9579865 4.514005 -5.523453 -1.6679723 -0.8956573 -7.1351943 2.0475907 11.318949 4.239616 -3.403969 6.2889967 -4.748863 0.78424186 10.896047 -3.1531782 3.068936 -0.099987656 3.4694085 -8.919667 -2.205876 0.22523862 3.6667206 3.6540196 5.5610814 5.2892137 8.836758 -5.437412 -2.975984 -1.620167 3.4873002 6.821594 9.634412 -1.9989123 -0.7666218 2.211994 -3.816221 -3.3746407 -10.18236 2.303608 0.09307712 4.144433 10.3290825 -0.17296776 0.04186756 2.2448642 5.3089294 -2.8092027 15.753257 -1.5953041 7.6989284 -8.025796 -4.529298 -11.338218 1.3726068 0.9581947 6.065711 5.3650284	Asp-Leu-Leu-Gln is a tetrapeptide. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-glutamine.
118796938	0.8553207 3.7810967 -0.45185375 -2.2063763 -0.057199895 -3.8007884 -4.1488137 1.8442913 -2.0836828 1.9850618 4.3489017 -2.8444047 1.1754928 1.7990489 1.2372599 -1.1359134 1.6258049 1.2470307 -4.11932 1.8313735 -2.3416078 -0.47943425 0.18345024 -3.1373286 -0.04942751 -0.833863 -1.1627448 3.4153788 -1.722537 -3.2282414 -0.33618358 -2.19958 0.4393331 2.409633 0.6796458 1.9554768 1.0813233 2.1809983 1.1337721 0.5543077 -1.8133146 1.1898421 0.25989145 -3.1411395 -0.75276047 -1.2675562 2.9864876 -0.9963903 -0.9823711 2.3789265 4.5254855 -0.43217883 1.6766714 2.1303046 0.27792245 -1.5080763 -1.6174676 -3.2202358 -2.4431272 0.7888657 -0.22072725 -1.3014332 -0.55337507 2.234511 -0.02269736 1.4688529 -0.10690448 -0.6228875 0.67842203 2.0004866 -0.25127357 0.72313154 -1.376882 1.1579653 -1.3596243 -0.46347564 -3.3430488 2.8989937 2.4122086 3.8081176 0.2549132 -1.8903348 0.3817588 1.0191548 -0.8274777 -1.3678029 0.71418214 0.17159939 4.381601 -0.6671153 -0.3598171 -1.5206119 -0.30495435 1.3662235 0.4633003 0.4589067 1.1406376 -0.5730601 -1.6940978 -0.5626344 -1.3162361 -1.4291673 -2.0943253 -1.0623506 0.09586727 0.13896126 0.84370476 -3.5787497 -0.0074900836 2.092203 -0.6831211 -2.362936 -2.660726 -0.24962923 3.2255878 -0.676323 1.670131 1.0950403 0.9441404 1.8379884 1.6107744 -1.4075644 -2.2730706 -1.4458629 3.588583 -3.5054007 3.1067543 2.9403152 1.5377444 1.3211405 3.0828726 0.49650097 -4.0993176 2.0942633 2.5953095 2.5387778 -1.0997154 -1.2279507 1.5866215 2.8006778 -1.5083148 0.048894256 -0.9302615 0.91862226 4.56819 -4.1110353 -0.6650689 1.8288428 -2.928239 2.1380782 3.7211032 -1.0659628 -5.202573 0.7144205 -0.6365267 0.6831351 2.337159 1.0763335 2.1702244 -3.0287528 -2.1415863 -0.5516071 -2.055386 -1.5826724 2.8565507 -2.0168426 5.3770976 2.8368766 -4.1284666 -0.22636938 1.0612832 0.97588986 2.2407167 0.53496677 1.2348005 -1.794417 3.644763 1.3586305 -2.8559918 -1.5642228 3.531651 0.32300234 -3.265483 -0.6767065 1.6764306 0.14207047 -3.9310725 1.797251 -0.58506924 1.0452772 3.0467138 0.82137644 -0.4326539 -0.45832956 -2.6708205 -1.4342932 2.3231308 0.36449853 0.0542013 0.2231249 -1.6282912 -3.9428518 0.27324903 2.0347733 -0.26222926 0.8613904 1.182975 0.10521926 2.5923617 2.8176568 -1.7688804 2.644488 1.7335634 -0.71326053 2.0319672 1.2726736 -2.0385835 0.5119717 1.7970657 -0.75219035 1.4764258 -1.8976742 -3.7120678 -0.42526293 -4.693206 0.91927606 1.6344701 -0.72449595 0.42695343 -1.1599379 1.9466412 4.7879214 0.587023 -2.1732457 -0.5338073 1.2071235 0.43736005 0.083541825 0.44593093 0.04453318 0.710109 -1.1172901 -0.50685555 0.73090494 -1.64732 -2.3382483 2.168924 0.8489162 -2.89112 1.8886943 1.9156786 2.8823516 2.2247508 -1.5024266 -1.6151918 -0.24045694 1.1868279 -2.092525 1.1693243 -3.0037506 0.24786475 -0.45903397 -3.0524006 -0.47284964 -1.8949943 -0.6759834 -1.1262177 0.25914723 1.6521927 1.9517342 0.8830794 -1.6045982 1.690794 4.111884 5.0704536 -2.321622 0.96454984 1.600616 0.16234592 -0.083885975 -3.3351939 -3.5268197 -2.6807272 3.4911356 2.4427388 -0.53747475 2.7209563 -1.7024205 1.8445325 -0.00053438544 2.2132652 1.7647376 3.3610234 -1.9199837 1.7562318 -2.6287885 0.7409002 -0.20502557 0.6019548 3.097268	Tricaine(1+) is an organic cation obtained by protonation of the anilino function of tricaine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tricaine.
9543881	6.113581 14.459162 4.8089166 -13.479173 -1.4134672 -11.156643 -11.183712 4.9021463 -17.074457 11.717562 22.209675 -13.417164 6.818635 -1.5521705 0.49535346 -7.0389285 5.9530625 13.277008 -21.793396 2.4373884 -4.3830943 -2.5105426 2.8201106 -20.312363 -8.277226 11.542689 2.1952865 20.455168 -10.546546 -11.406503 1.8969233 -12.181994 -7.630214 8.651068 22.88248 13.364936 -4.8068185 22.951498 -0.9584476 12.546601 0.34898764 -19.002754 -3.937523 -5.5600834 -18.400831 2.593548 -2.7021043 6.588516 -5.110186 12.13054 17.32084 10.945703 13.725741 11.316832 7.6629467 -13.101857 -0.60700285 0.2752555 -0.21322513 -7.4706063 -1.780536 -20.719473 -0.52218086 25.450397 8.354796 2.480583 2.9309192 -1.3238144 10.255854 -13.817988 4.4112043 -3.636025 -8.652854 7.232403 -3.527177 4.7028155 -5.5749755 16.486397 6.78794 4.9872265 -10.484354 0.20483005 3.3793545 19.372927 5.857568 -0.36849156 1.7445588 3.1127293 24.060762 -16.752447 5.8144126 8.444482 14.82587 -4.4791317 -2.5192769 -2.344479 1.5156851 1.1612359 7.3012624 10.885316 10.267159 4.8403306 -10.800712 -1.9456176 -18.622967 10.959072 1.0988728 1.9654027 8.218048 17.066135 -8.960667 5.4216895 -20.466578 -7.9981556 -0.03636169 3.7009296 -12.896427 13.335949 13.454198 17.579567 26.998657 2.982219 -0.70010483 -0.017835375 16.146833 -36.179462 18.442846 26.662136 -4.249381 19.70381 21.41912 -15.290652 -9.052163 8.058533 17.287628 -6.7155886 8.129682 3.2332122 25.023306 6.3190966 -9.965338 0.57088387 4.100879 8.777524 20.698273 -31.493109 -8.567678 22.029396 -16.573324 -0.00010719895 2.0803783 -1.8256762 -18.035793 4.7544856 -7.8994637 5.544881 5.291285 19.986595 31.081274 -5.6072683 -22.124016 8.582343 -6.6069646 -12.484379 18.376064 2.875303 8.761725 20.705574 -8.960695 14.084022 4.7590394 15.932204 -2.530451 6.0277715 -2.4404266 2.463964 26.469137 8.177106 -19.435356 -16.57093 1.1953318 4.7490425 -9.536529 1.5865302 14.846411 6.0128226 -6.229952 -0.59546095 10.127993 15.720131 3.890697 24.302565 -0.23329476 -2.011422 3.3998513 7.419551 10.027802 11.625999 11.534121 5.7457404 -5.9510055 1.585148 5.917498 3.1886184 7.258257 -12.613213 1.8260667 -6.087413 3.0801625 -1.6469839 -9.502486 2.3843014 14.401466 -19.44872 4.2517266 -4.3717356 -3.362745 -11.173785 16.054893 -8.150982 -8.008497 18.012074 -12.946864 9.301124 -35.781033 9.262279 -15.002557 -1.5031698 -12.03084 12.390659 8.815418 4.446314 -6.052955 -12.7622795 5.2428555 2.2181878 23.869516 -3.1801414 -15.442843 -7.0105915 -3.9342647 -4.025018 5.71553 -5.421116 2.164722 8.862856 -0.8669413 -1.1457107 -8.123633 22.88076 16.350897 1.5275224 -3.3899655 1.8713013 8.292834 -10.152713 17.208145 -9.800731 -16.94998 -10.236053 7.724233 -11.027821 -4.440826 -9.277747 8.783956 1.5160103 8.317166 -10.037151 17.240969 -6.390885 -11.19626 -5.740863 0.874128 5.3144975 -1.0949047 27.50887 -4.9754415 -2.5616114 17.103285 -9.137485 -12.920844 7.6096544 -7.4967976 1.3428642 16.627577 14.884718 3.933044 -9.363103 13.746794 13.79739 12.700219 4.2713227 12.647777 -1.9213961 9.989994 -8.280562 7.5912657 0.06443475 3.99189 6.798392	1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a protein kinase C agonist and a calcium channel agonist. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an octadecanoic acid.
49792020	-2.1090112 8.537293 3.7741013 -0.76891434 -0.33085716 -17.912077 0.7506575 -0.85580546 9.853667 2.5300093 -1.2078869 -4.9981184 -8.748524 6.6711593 3.212064 -0.5345597 4.0317674 -6.1536636 -22.023748 9.691366 -5.4750757 -13.223461 -9.076848 -5.0447965 -8.16866 3.5544488 2.0382187 4.8436975 1.8744271 -5.3816285 2.2926152 -2.15852 2.4136066 7.680013 15.235477 0.76007235 -3.8282878 8.370419 1.1216841 0.22616042 -10.512977 2.3525095 -1.6173098 0.6652795 -3.385633 0.10953776 -0.7120164 5.836304 -1.8901782 18.238916 5.896985 -1.8200688 7.6769986 -0.12719543 11.805423 1.1592859 -2.2017074 8.629076 -2.4722145 -1.6347059 3.5342898 -7.341191 1.8112502 6.046864 -4.700346 -0.9747843 4.4041395 4.045638 -1.8467731 -6.637089 0.88932395 4.9337473 -6.6066513 3.5173314 0.75829107 -4.3503723 -12.2925415 10.35056 -1.1429843 2.213736 -7.445527 -6.798026 -3.2712228 2.2071028 4.3512855 -2.0568218 8.948817 2.6227152 7.463541 -3.1205204 -0.65507543 -2.7119627 -0.645863 1.7083552 -0.15092692 -2.2617621 6.909916 2.9931388 -0.42538083 -2.77677 7.762746 -0.6408144 -11.584147 -1.3313181 9.130493 3.1326818 -0.66546583 4.554962 1.7369436 2.3547418 -5.868394 3.7300372 3.76161 -2.5595036 12.652132 -8.103621 -5.102277 4.313967 9.327452 5.854372 7.3870473 2.6714485 -11.442998 -3.5969405 3.718449 -15.419003 12.002386 8.102713 -11.372577 6.48533 -0.28578067 3.9159615 -9.346048 11.416724 19.289513 2.9276571 4.5916715 -2.3780541 13.160372 10.496035 -6.4928694 0.27097464 4.0824885 3.5763967 18.54236 -6.2831798 -6.701007 12.562709 -10.056352 1.6840032 8.181387 3.2203863 -8.926665 3.2525778 -0.24715856 5.740598 15.936433 8.23439 15.277478 -4.7042494 -13.98399 1.2625598 -6.2931123 -1.161042 4.831841 -1.8026272 23.94466 4.621524 -6.7277536 0.5913613 6.4134 9.066704 6.714235 -2.8965173 -2.599652 2.5744858 11.320509 10.640728 -3.1626935 -0.21363442 -9.412196 0.3284532 -9.705497 0.41508287 1.9574002 -3.206956 4.3166294 -6.658952 2.9526138 -0.6205187 6.208729 5.399184 1.8548945 5.341295 1.2621751 7.110252 2.4413586 2.0321996 1.7208822 0.8429971 1.3795929 -0.32857162 5.2209826 10.293432 5.2358403 -1.125668 -2.403716 -0.86032426 -0.11488156 6.2425504 3.8394215 -1.0574309 -6.806961 -2.259337 -4.575005 6.9831233 -2.1320193 1.1145036 5.142279 -6.24634 -1.350937 -2.1052606 0.1718442 9.212729 -4.3473673 -8.928016 -7.964392 2.3002403 3.477305 2.7093198 1.2958224 2.0504053 2.698338 2.1975682 -1.4116184 -0.50465465 9.966176 0.7690696 -11.116049 -5.9277706 -4.153136 -3.1807132 -2.1084788 -0.7406193 9.650384 2.1167316 0.11679353 -6.0651703 -1.9786596 -1.6748984 3.8065891 3.5086238 -5.4056687 6.076443 6.791125 7.1508517 0.48516673 -12.757016 -6.145168 4.054608 -6.482856 -4.4669514 3.017084 0.6248725 1.8688968 -3.116589 7.0649652 2.553553 7.240994 -1.3701593 0.7335812 1.3742034 -1.2830629 -0.37156835 13.259788 14.520574 -0.6917218 -6.1096225 5.795144 5.067999 1.3424847 -2.538765 1.7143564 -0.117064655 9.090383 -6.978238 -6.359799 -3.5381227 10.280188 3.4654725 2.5738962 -5.620067 16.109993 -2.3539698 2.7512503 -12.688786 -2.0414376 -4.1752334 7.024912 3.9187768	D-alpha-D-Hepp-(1->6)-beta-D-Glcp is a glycosylglucose where the glycosyl component is D-glycero-alpha-D-manno-heptopyranose attached via an alpha-(1->6)-linkage; the epitope of the lipooligosaccharide isolated from Haemophilus ducreyi strain ITM 2665. It has a role as an epitope.
86289810	-2.1224155 3.6790621 1.2577497 -1.6931893 0.6242268 -8.320562 -5.197156 0.40870956 -3.760517 1.7091621 5.19691 -3.6412218 2.7122142 1.7282369 0.54850227 -2.300733 -0.76424855 2.9023833 -7.9053416 4.2089033 -4.6549597 -1.4500524 -3.032732 -6.5299344 -0.88245267 1.2931958 0.5030147 5.5107636 -2.173989 -4.69771 -2.9147494 -4.4816804 0.89798665 3.2736094 3.2798092 2.4552653 0.92505693 3.327583 1.5650107 2.7736847 -1.2930981 -3.1053438 0.76403904 -0.5529987 -3.9421763 -1.3745699 5.1149993 -0.8131577 -2.8862395 1.8405888 8.576641 1.4256079 3.4077842 3.265091 -1.4200046 -3.105254 1.007503 -3.3875997 -3.4353127 -1.1879311 -3.287742 -1.4011415 0.5717247 3.725284 -3.0364077 3.5612862 -0.9333521 -0.5604729 -0.92857236 1.097833 0.7324134 6.0196056 -2.6454904 -1.514846 -5.475069 1.3346848 -4.735698 0.5693683 1.1856548 8.228121 -0.07990068 -0.6860254 0.022131188 4.4098687 -2.444087 -3.1116288 3.2415967 0.60045445 2.2109575 2.6361494 -1.9228485 -2.9289427 -2.1023617 1.761744 -1.5644488 1.2319112 -0.801901 -0.6885507 -6.6532435 0.1560241 0.48101276 0.92110026 -3.235888 -2.770079 0.37942886 -0.6282967 2.0398042 -2.4363537 -1.2336707 3.2041438 -0.42268175 -7.1393375 -3.944947 -1.1351372 4.81668 -3.006521 3.105711 1.550267 3.3652778 4.5616717 3.3542774 -2.781981 -4.911942 -0.74613 5.3486404 -5.784794 6.66799 5.873841 1.0360773 0.9804486 6.800858 -1.3075808 -5.9647884 2.1363904 5.1003475 0.7702453 -2.3592362 -5.515652 3.146243 3.7015424 -2.0781786 0.24000739 4.7522492 6.2482944 9.786993 -5.1169434 -0.8084294 2.9438548 -5.222106 2.3050146 3.9565897 -0.22732648 -9.01094 0.5609114 1.8016856 -0.32168275 1.9774866 0.84474176 0.3550781 -4.071541 -1.7324002 2.5244308 -0.59279513 -4.866299 2.3547263 -7.3110704 7.4841104 3.0572596 -2.1869895 -0.98781985 -4.8009777 0.42951328 3.8347137 -3.9551988 3.7513855 -4.14597 5.9098206 -0.793269 -4.4928894 -5.8427 8.639831 0.13873512 -1.8636435 -0.8317654 4.2882314 -0.0752494 -7.5432544 1.6119021 1.345854 2.109917 9.739035 2.9008634 -1.9212656 -4.1686397 -6.769419 0.511527 2.5613108 0.51328945 2.0956748 -2.313792 0.14395203 -5.94901 3.050541 0.8568012 0.26209593 0.19981027 1.6308037 -1.3764778 5.715813 1.8305156 -1.745252 6.145857 0.23450579 0.50265384 5.863581 2.308019 -4.8517284 3.171998 0.5899435 -0.6220435 2.4902873 -2.0817811 -2.6539757 -2.6388955 -8.612152 1.4039419 0.94108105 -3.4646459 -0.8369921 2.5262463 -0.14439368 8.154589 -0.6996045 -1.3157213 0.7269678 -0.9599413 0.6251832 -0.1711635 0.29157558 -0.00816546 4.4316845 -3.9341962 -2.0644612 -2.5769033 0.5699468 -3.0521138 0.7847951 0.41158217 -6.21647 4.7156615 3.338719 4.91083 3.3571036 1.3657551 -4.0174155 0.2531801 4.8716354 -8.538166 3.2889874 -2.6846488 0.16053995 -1.829786 -3.399979 -0.8477856 -1.8539143 0.0026357174 4.4656734 2.1548777 6.0063763 -0.10539934 1.0768416 -0.9796679 2.188336 10.342089 11.096039 -2.3439727 5.0608907 4.7640777 -2.4905355 -3.9296007 -4.51308 -6.4551516 -8.336971 3.621444 4.6216908 -0.5876115 0.8395788 -0.040284798 4.4667654 -0.77057874 7.872056 4.4086933 5.3902154 -4.414104 1.288644 -3.3523173 -1.0494924 1.7845103 5.413678 2.1816075	L-Cys(IAN) zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-Cys(IAN). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-Cys(IAN).
10650383	10.851329 6.5423665 -0.50474334 -7.1581607 1.7788863 1.7750182 -7.4101458 3.9114776 -7.6415215 5.8088107 7.249776 -8.678929 0.62621397 1.9740373 -3.8500707 -0.43444273 2.7813535 6.3219957 -0.81171674 1.1965709 -3.506559 1.8010738 -7.0794897 -12.455353 -2.8216166 7.897557 -1.6315048 14.514535 -6.4808173 -2.2653117 3.0032537 -2.7309546 -3.2863073 5.428569 8.019606 -0.9983035 -5.221285 12.574221 -2.1166863 1.2148561 -6.2294717 -6.758268 5.6269846 1.1108637 -7.7330174 -3.9377189 1.4167001 -4.228118 -2.2647629 1.0708812 6.6443524 0.090536006 4.7181854 1.9924726 3.7209208 -3.7365518 0.61794 3.6158476 0.06416183 -1.4899625 2.2075841 -11.479621 -3.6161513 17.160446 9.14674 3.409609 -4.6643705 -3.007583 2.968464 -1.193105 -3.00063 -2.396393 -1.4722581 3.2392912 1.5304315 -1.9834723 -2.9163685 11.110156 5.317777 1.7849014 -6.793149 -1.5269642 -1.2112896 8.850656 1.1433811 -2.5670564 3.8230364 -0.270532 22.119364 -8.261733 1.3368015 3.5170438 1.7639394 2.2134788 -5.7500954 2.2261012 0.62247884 -2.0387845 4.7052827 9.692415 5.917265 -1.6558226 -8.288237 1.5812443 -9.564528 8.499609 -3.3197932 -5.145384 2.1375034 12.014382 -6.1178813 9.838784 -3.3342285 0.50979143 3.455865 -1.6422385 -3.9731123 1.6738322 6.974312 9.787995 8.697993 3.9352036 -6.1662784 -2.325642 7.515945 -17.67686 10.9519825 6.694554 3.8997815 11.0916195 8.036419 -7.9202447 -6.852234 6.663235 7.000261 -0.4198218 9.185229 4.576783 9.158871 0.032087155 -7.716447 3.80547 2.8530004 3.046182 5.6795063 -11.89614 -6.184866 14.487106 -6.933213 3.115054 -0.38596243 -1.9297744 -2.727726 -0.26321703 -3.7062206 2.0667512 1.4537753 8.9564495 13.819229 -0.57460606 -8.785335 2.756086 -12.285101 -8.305244 -0.39073125 0.28796035 7.4632506 10.201373 -2.9092271 5.3433113 3.6320786 5.8101974 1.1777968 3.8910275 -4.2438416 1.4751153 6.2679663 6.897291 -13.97757 -7.311859 -0.454621 6.770466 -6.090193 -2.9836752 7.2012906 4.119035 -0.54883415 1.1670201 1.9815332 10.792683 7.451717 14.161198 1.8632294 -1.2054777 -4.777851 -1.0527117 0.18629208 6.1418996 5.4800653 4.980504 -2.0147262 -3.8917286 7.3389945 8.421767 5.700731 -4.446764 1.5528007 2.5111847 -1.2283559 7.8213787 -5.716565 -5.5720387 3.1013625 -7.7416124 -0.36212212 0.19341004 -5.368166 -7.885527 6.8881426 -0.24510348 2.5928779 1.7700543 -5.6205277 -0.9937966 -14.254224 -5.552123 -3.0551934 -3.608246 -4.716839 8.5623665 0.83758336 1.5958085 -0.58451444 -3.7248042 2.8648603 7.155751 8.638527 2.7285333 -4.032592 1.3001331 -3.1107037 -9.002921 -1.848645 -1.8989286 -4.4101024 4.079589 7.829488 1.3176843 -3.9363723 3.960587 4.5235453 4.104039 2.5894613 -1.9060615 0.30259258 2.6699638 8.729222 -11.224848 -5.8580365 -7.406114 -3.4278266 -0.2605544 -1.5037909 -4.655556 1.7787597 -3.2190843 -4.0784416 -8.210801 10.279114 1.9940292 -5.4263215 -5.1467547 5.06968 8.207761 3.0416727 1.6402123 -8.265484 -7.967352 -0.024721175 -9.39946 -10.521357 -5.9958344 -9.970557 -4.1770697 5.596251 0.4895623 3.4255295 -5.262576 3.9544575 4.0836678 7.7453394 3.1083436 6.5600524 3.5213761 6.140882 -12.178257 4.673854 -2.2445107 1.2652314 7.9586477	1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium) dibromide is a quaternary ammonium salt that is the dibromide salt of 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium). It is a quaternary ammonium salt and an organic bromide salt. It contains a 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium).
86289192	9.730693 27.487808 5.8922772 -12.067461 6.1449604 -28.489529 -8.946605 16.593748 -5.230242 20.546339 27.89172 -20.240755 4.1448593 9.603421 7.4149156 -11.297174 12.276748 7.2157917 -44.065193 15.318288 -19.330862 -17.704994 -17.219896 -26.529709 -20.997776 13.761782 5.6814127 29.486895 -12.5860195 -19.084309 0.5108548 -5.8117733 -0.31268865 19.637924 33.040733 15.559251 2.7171712 29.962357 -0.3696975 9.16105 -9.506847 -11.309064 -7.459278 -9.437973 -28.350698 2.9083703 6.4471807 2.5358324 -5.2187667 14.613523 28.77488 6.344064 20.383696 17.63629 20.833393 -12.875175 0.8590879 0.013391778 -6.912129 -17.773249 4.4226284 -23.334908 9.757442 30.829157 0.007975087 0.1552996 6.509328 0.943415 10.483341 -7.2375975 4.6227083 3.7583132 -24.56005 12.161623 -1.4855404 7.2902904 -19.754185 18.997356 10.257789 8.398637 -13.105884 -7.8705244 2.7841744 21.44506 4.0659084 -2.9597178 11.283676 5.8777432 28.25643 -20.5507 -1.4330323 2.7870216 17.527548 -0.30810648 -8.09809 -2.6850169 13.42859 -1.631018 9.41818 9.380101 14.941234 11.574132 -17.57097 -2.4277205 -10.610993 5.230204 2.0262918 1.7888354 13.567299 30.260431 -22.691866 -0.67117614 -23.938856 -8.072172 12.194541 -0.49391317 -11.600339 10.393375 20.803848 24.08917 33.304955 0.31699547 -21.599413 0.7455905 21.39928 -42.68801 37.389267 29.412312 -8.8694 32.46134 24.63304 -9.159214 -21.669537 21.811316 35.444023 -5.17976 12.6322975 0.7705641 38.744076 20.317099 -5.6457906 -4.697242 8.4872675 20.989044 36.73879 -39.520794 -11.979088 37.672913 -33.203236 2.906662 15.696435 -1.9754233 -33.662865 7.023714 -11.828659 8.585363 19.531618 30.533463 40.052017 -15.111712 -25.41859 7.4567447 -24.33228 -15.3890085 19.869099 -8.251689 31.486095 23.885128 -18.715746 4.9341636 7.574336 19.496416 10.923471 -2.6923466 1.1137366 -3.5246506 37.49896 11.48218 -11.963163 -10.691962 1.5802723 0.7813804 -10.749596 -1.9830496 24.361437 5.0809903 -5.4509163 -6.720747 8.268263 6.7948594 16.67068 23.802805 3.4112964 -6.842992 -1.7611047 14.118909 8.427117 2.1875255 4.8205686 1.5374887 -8.90043 -8.423653 15.032595 14.834342 7.3574395 -4.026827 2.9553351 -9.012667 14.046914 9.539875 -0.9963428 7.53582 9.456248 -8.427761 5.1247582 7.421357 -5.1154313 0.9534371 19.956015 -7.136034 -8.743665 2.5989413 -14.924554 12.078881 -35.689735 -3.7883115 -15.36808 -1.1885079 -4.1615596 5.2001295 4.881544 13.907409 -8.794561 -11.098598 1.6129436 2.4208906 29.83857 -6.473836 -12.293999 -10.770704 2.614253 -2.2802386 1.2625009 -7.6475973 11.4578085 4.381261 -0.2309004 -9.18873 -8.442016 14.010735 23.621923 8.754623 3.855735 3.172113 2.6451917 1.7112505 14.91246 -24.737968 -16.504238 -9.548195 1.6142572 -14.544665 -8.8558035 -7.527437 9.937183 -2.2217531 15.742498 -3.614388 18.736893 -9.160434 -6.9789824 2.8336477 11.870356 0.05707924 18.146235 21.689835 -5.40021 -11.749762 10.340884 -4.115777 -6.4266596 -0.052274093 -12.809461 2.1702414 20.790157 -0.02618441 1.9161783 -11.868549 16.811926 4.2392645 19.021254 -2.1628048 20.260378 -5.881545 8.323021 -18.466068 2.2823575 9.2065735 7.4159775 9.356504	(10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-).
9852981	1.8325545 12.4279995 -9.564862 -5.0576863 2.5576189 -9.152576 -8.373463 3.1073794 -5.6759987 9.146571 8.161516 -10.448507 2.1843824 12.42699 1.0450649 -7.322384 2.3034537 -0.039981637 -12.009346 11.535616 -5.279722 -6.935334 -10.213585 -8.369988 -6.4844875 2.386158 -0.5757002 6.0424294 -5.660586 -11.426808 -2.1573436 1.4422237 4.5753083 12.5954275 6.4350905 7.292253 -1.3784933 2.3907475 0.897565 1.3769317 -5.057553 6.608447 0.94666326 4.945468 -8.342802 -1.2851154 14.903806 -12.003117 -4.711996 -4.9026146 13.235644 -0.017264009 9.719622 8.140322 6.4893103 0.82912266 -2.4230154 -4.2002583 -7.7609816 -3.7527888 5.1219654 -9.621708 1.2593613 10.753268 -8.388026 5.5892224 -1.2062538 2.324069 -7.3575463 5.602661 3.0400805 7.5501633 -16.595388 -6.876384 -7.004394 -2.8252063 -18.587824 4.196052 9.841541 10.873301 -0.64758146 -9.993402 0.6706715 6.418743 -3.776522 3.1647398 4.832438 5.596639 15.729886 -5.6681843 -14.705892 -7.322153 -0.049768925 8.278582 -6.243495 4.992077 6.6896033 -3.819133 -2.6111982 3.3609343 7.024047 -10.944461 -12.998956 -4.6146727 5.341824 -3.9670749 -0.40212822 -4.386047 -2.377471 14.454483 -5.5637183 -3.9409938 -16.391981 -7.1582117 8.694135 -3.8684847 7.8520775 1.7623862 2.2978008 11.338765 10.186646 -11.94935 -10.180521 0.3734448 14.810057 -13.418262 24.556068 8.223129 1.4376563 11.0709915 9.83121 3.239573 -17.381214 12.079112 19.228092 -1.2015173 2.894479 -5.248535 10.708445 9.354502 -4.669169 0.19029933 0.66747415 6.109009 18.203617 -9.107678 -6.3481197 15.064277 -14.383853 2.9989588 12.479663 -3.6469684 -15.611963 1.3925495 -1.8279244 -5.294875 8.815607 6.2172294 8.551953 -15.774303 -6.5110397 -0.14425799 -20.940994 0.23117374 5.607021 -12.047413 24.699823 7.8251734 -3.2923267 -3.4946842 0.4797337 -2.6070113 17.838837 1.2591636 2.6184866 -5.2335443 13.455576 8.666756 -2.4103074 1.858669 6.206111 0.16513982 -4.337794 -9.483239 7.1218286 -5.3139744 -8.581141 4.6869917 -0.69409114 -3.9945765 25.105764 0.50177515 3.71968 -4.0647335 -6.9905276 -1.9884176 2.0352225 -1.5754274 -0.54389405 -4.3122773 0.4484138 -18.35503 4.512598 8.952745 2.4081526 5.4563584 2.3880978 -4.998809 12.992323 4.200531 3.2178504 8.171895 9.963399 11.697701 8.327315 13.10647 -5.804088 4.8643007 0.10485325 -2.7959757 5.869233 -14.622597 -7.507958 -4.125783 -16.322842 -2.6065958 8.493889 -9.483736 -2.4786935 -4.0505123 2.3996108 7.9188156 0.48122308 -6.864835 -1.5483963 3.2500186 -1.4471884 -3.3882406 1.371019 0.33430082 5.77495 -13.630378 -5.0366235 -3.462356 0.689109 -3.8128328 10.690012 0.09776477 -2.5327535 2.4403663 7.5733323 11.506498 4.7967715 -0.29610974 -4.5797615 5.677484 7.8532095 -5.951352 1.652758 -12.421489 -0.9236494 -7.3843756 -15.599625 0.62702376 -4.517991 -2.0873299 -1.0333776 10.699268 6.60679 5.909597 -0.68586934 3.29429 11.454726 11.587139 12.610367 -7.6415825 5.10035 1.6568984 -4.9718814 -1.9404685 -4.8913665 -7.8568754 -5.3030453 7.020056 5.7549367 -3.878285 8.254955 0.46593094 0.5253239 -3.0921144 9.057189 -3.899223 8.478572 -3.969573 5.820817 -13.850459 -1.8862998 11.708906 4.495811 3.8947814	Ceftaroline fosamil is a cephalosporin having [4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl and {(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino side groups located at positions 3 and 7 respectively. The N-phospho prodrug of ceftaroline, a broad-spectrum antibiotic active against methicillin-resistant Staphylococcus aureus (MRSA). It is used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antibacterial drug, an antimicrobial agent and a prodrug. It is an iminium betaine, a cephalosporin, a member of 1,3-thiazoles, an oxime O-ether, a member of thiadiazoles and an organic phosphoramidate. It derives from a ceftaroline.
9957785	-2.3271275 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111874 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.5018768 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348854 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.3583045 11.021787 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041632 3.8765008 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.7663039 4.587366 -12.976499 18.285799 26.465322 6.083322 7.5749354 -4.065649 17.140242 16.221905 -10.916314 0.7550254 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.4320884 12.275759 4.8924313 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642932 -0.6868724 7.006269 -2.864933 35.146343 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.1577635 13.696691 -2.9476357 -0.74036986 -13.8894005 2.8463151 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.7425303 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499932 2.9981654 -2.3677127 -10.28207 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391006 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862262 14.385743 -0.6558532 -16.437561 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576841 -2.7598069 -2.56999 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322753 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264681 -0.6336344 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Galp-(1->4)-beta-D-Glcp-(1->3)-D-Glcp is a trisaccharide consisting of beta-D-galactopyranose, beta-D-glucopyranose and D-glucopyranose joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a laminarabiose and a beta-lactose.
54730538	2.5635748 5.446886 -0.6653261 -4.170608 -2.4223366 -6.4601517 -5.9641256 3.3014884 -1.6797832 2.5355177 7.913213 -4.997409 2.4554667 2.4829173 0.9301334 -4.367262 3.81978 0.94099414 -10.01448 3.8473766 -4.938558 -4.472707 -2.250777 -5.46977 -3.883846 0.42965484 2.4531603 7.9319544 -2.460305 -6.4987864 -2.869705 -2.9658337 3.256979 5.7130075 5.3377233 4.171543 2.4703982 1.442246 2.8989022 3.2349477 -2.3188884 -0.6604944 1.0615999 -2.2771678 -3.0811505 3.1173642 3.1690009 -3.735316 -2.0960033 -2.1683388 6.447697 0.6998364 3.2892528 4.767448 0.69891846 1.697759 -2.2995763 -2.6103795 -3.050903 -2.857768 2.0277865 -0.16331588 -0.4467242 2.5206866 -3.2870758 2.0826344 2.6064496 2.783219 1.6372608 -0.21354572 4.488352 2.246917 -5.804285 -3.437806 -4.631356 -1.3990139 -4.8983283 2.870924 5.7334046 6.888765 -1.162253 -4.5289993 -0.71606857 3.691386 -0.093225814 -1.2654757 -3.5068645 2.2325966 4.1060348 -1.573675 -1.5759366 -0.9201389 0.6476749 2.1610882 -3.0760708 2.5096169 1.1380476 -1.1254205 -4.7326083 0.40500465 3.1158743 -2.9853535 -4.647923 -1.571512 -0.8751848 0.24034236 0.6509363 -1.8623971 0.48063385 2.6881924 -1.5964018 -1.3009436 -4.3731284 -3.5688698 4.6109786 -0.92354465 0.6848745 2.8273103 3.8207211 4.765803 5.4294147 -5.9325275 -2.3473134 -1.6024334 3.3165424 -4.9188027 7.610456 4.5376444 -0.072792836 2.214831 3.4667752 -1.5110371 -7.7477136 4.371703 7.270076 1.6517918 1.6055155 -2.6439402 7.4805126 4.9855003 1.8828609 -0.77098614 0.7411193 3.663982 6.995075 -8.2970495 -3.775985 6.024687 -2.47671 -2.1756368 2.4793851 -0.5709954 -6.7856946 -1.0518894 1.1039084 -1.066165 3.7712905 1.6975806 2.446706 -2.9721353 -4.256449 2.337243 -3.0430799 -2.7387817 3.1654131 -7.9625244 8.737303 5.6929245 -3.96733 -0.23360927 -1.5941105 1.889304 4.8837957 0.035353683 1.7511125 -1.3139588 3.8093438 0.3514619 1.205269 -1.0363555 4.7713094 -1.2210697 -4.530246 -2.5587027 3.001103 -0.90488094 -7.02889 3.4725785 -0.22919011 0.8494056 8.967409 4.3103547 1.682239 -0.8848908 -2.6767163 1.5859722 3.4029522 -3.4887767 1.0172224 -1.307679 0.5465681 -3.4865556 1.6526817 2.9555764 -1.2854629 0.67854285 3.0593152 -2.6681085 6.4757166 1.3819441 -1.9913348 5.0760365 3.8870401 2.9709864 5.6181617 -0.8217362 -1.5117519 -0.8968257 -0.15333846 1.271631 2.833613 -3.5752494 -6.4384546 1.141071 -5.8510647 0.29644468 1.7542431 -4.686421 0.43699545 -1.5746192 1.3108865 6.1660843 -0.20245802 -1.0557065 0.5837137 -0.34452513 1.7804912 -2.6385028 -0.70227015 -0.5209657 0.9969951 -5.097643 -3.8559427 -0.35913974 0.3563416 -0.3275795 2.7090607 3.287686 -3.4484017 0.8081011 4.1678796 3.0152018 2.370315 0.2403353 -2.9522562 -0.11761733 4.4649806 -3.1272223 1.0178325 -5.586448 1.7600855 -3.63196 -2.43344 1.1327577 -3.1355536 1.0191171 1.5120621 1.9948003 2.7168992 0.16067113 0.97994816 -0.31423122 4.5972705 7.247704 4.190787 -1.3345822 3.2435517 2.705063 -2.7258563 -1.0237575 -5.4808292 0.3377483 -3.007723 1.3920978 2.0702195 -0.5408367 1.6890266 -0.7770552 0.18552844 -0.36618957 6.3512673 1.5600108 2.3865232 -3.3339262 1.10028 -2.5392544 0.1630629 3.485476 2.8452945 1.0228628	5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-) is a monocarboxylic acid anion arising from deprotonation of the carboxy and enol groups of 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one; major species at pH 7.3. It is a conjugate base of a 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one.
25258213	5.9560814 5.1644254 -2.8853557 -1.2509189 -5.0207567 -0.3337226 -4.24807 0.355896 1.1891739 3.9960637 4.06336 -2.5689518 -1.9096563 8.874919 -0.4122433 1.1711618 10.10881 1.2455862 -4.5223317 3.9492352 -3.3224814 -3.6708221 -8.502437 -0.081055894 -4.0611806 0.32472837 -0.20505938 10.03387 -0.9363184 -3.03201 1.7578828 -0.2363643 0.21472663 5.3468585 7.7932606 -2.3699934 0.20144668 2.063513 -3.117005 -2.4967015 -4.3786063 2.1137347 9.298372 -1.5747972 -0.8249244 -2.035781 1.7842206 -2.6380186 -2.7884467 1.0506101 4.5886025 -3.2720933 1.7888223 -0.31836298 -1.0886216 6.317613 -2.073675 3.514849 -2.2825541 -0.30133075 5.8639593 -2.2261517 -3.997911 8.345672 -1.5265026 -1.6707932 0.86731255 3.8054657 1.9233627 -1.5323768 -3.059703 0.8421798 -2.2326865 -2.0001729 4.051252 -2.8618467 -0.41545373 10.432907 5.258072 5.4797153 -4.281927 -3.192475 1.1360918 7.452911 2.5249293 -6.0746155 1.4081666 -4.586426 11.453324 -6.526725 2.2325416 -1.3776401 -4.396619 1.2017373 -5.5546026 6.4470325 -3.2224152 -0.052382976 -3.7750256 -0.97117716 0.16336463 -8.505137 -6.5352116 -0.26653802 6.3551445 3.9886804 -4.086535 -6.309235 -4.051653 6.4114957 -4.6635003 1.1060897 3.8846974 -0.012845367 8.421234 -4.0920343 -0.48568165 -1.9527713 5.7046165 5.0878406 -0.09029843 1.8556831 -4.469741 -0.9395527 7.4217377 -7.951871 8.2451315 3.134283 -0.98587996 7.105305 1.8925942 1.288504 -10.304363 5.44526 9.921048 1.5803546 4.844688 2.8591788 3.825016 6.739088 -1.0451249 -0.92830044 1.2349414 4.66854 0.57519966 -0.102357596 -7.0751433 6.63909 -1.8235753 -0.17336906 -2.2508433 0.2928282 -4.842319 0.6064149 -0.08478221 -2.1781824 3.72183 1.7079022 2.850068 -3.3091955 -4.360623 -0.45679456 -8.164182 -2.534329 -6.261626 -3.9186203 9.129435 4.423314 -4.8541617 -4.039216 -2.113953 1.9559441 2.1022053 -1.1448042 -2.084719 -0.72239053 -2.171058 4.752163 -1.6124129 4.478366 -0.68734026 1.7635541 -5.798979 1.3035307 2.9690366 -1.1199119 -1.0753669 2.1228662 0.058911685 1.887867 5.237753 3.2372775 4.831331 -2.839751 -0.38499087 2.3603377 3.9694364 -1.2675657 1.1045146 3.0924306 4.294042 0.07445454 2.6911252 5.44335 4.044744 4.5852804 3.3739638 -2.8142135 0.15510848 4.688704 2.7238393 -1.6849159 -1.8207631 -2.149959 4.101461 0.6899972 1.8807068 -5.161419 -3.7804167 2.9343605 5.3945904 -6.834244 -2.0220149 -2.8576834 -2.4034805 -6.550349 -1.591313 -1.7387669 0.13424428 1.7356372 -0.49360153 -1.140644 4.9115644 0.49552888 0.5243211 3.0388298 0.8339522 1.6202064 -0.79828537 -6.119758 -2.8015141 -5.600397 -7.615422 1.3188839 -5.2554965 -1.9123348 2.012487 3.2277632 -2.945848 -4.1134872 5.3670897 2.4540322 2.0144877 1.3390325 -1.3953317 4.463727 4.683028 -4.51351 0.21179669 -3.2319937 -5.7733846 1.212696 -4.8947034 2.3737774 -6.356061 -4.4394283 -0.42944157 -2.890188 5.0124035 2.5457213 0.61936474 -0.9036175 -2.2931757 6.3652635 5.848561 -3.2920928 -1.7672558 -1.4174778 -5.8695145 -5.450184 -9.571577 -4.3582325 -4.144919 2.9395466 1.197014 -7.049806 -6.8353906 -0.95225537 6.290686 2.3844259 0.7058768 -3.8065183 9.299706 1.0431459 -2.142888 -7.765914 2.8295505 -4.0692625 -1.1359943 4.8082776	Lycojapodine A is an alkaloid isolated from the club moss Lycopodium japonicum and has been shown to exhibit acetylcholinesterase inhibitory and anti-HIV-1 activity. It has a role as a metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an anti-HIV-1 agent. It is an alkaloid, a lactone, a cyclic ketone, a bridged compound and an organic heterotetracyclic compound.
53356511	-2.7615697 2.0320446 -1.1003588 -1.0274534 -0.88364834 -5.087849 -5.5502963 0.102644086 0.54628664 1.122943 6.622177 -6.6103716 -0.61146593 10.351471 5.270584 -0.9187848 4.6461363 -0.19929093 -10.144443 5.055993 -1.5087645 -3.615557 0.4731254 -3.1945157 -0.25710425 -1.2287674 -1.7143141 6.948305 -1.5552994 -2.0139663 1.3824645 -1.0676888 3.5947251 3.3395193 1.9060085 3.0671926 0.17275071 1.7832114 1.3161327 -1.5753393 0.45260358 2.6259174 -2.024295 -5.7478127 3.481465 -4.536174 5.5259075 -4.899345 1.8411019 4.562825 5.1341796 -1.8923595 3.131063 3.3735948 -0.21051615 1.7997963 -3.937972 -3.9241445 -4.0002165 -1.5161979 -2.1023734 -2.2857058 -2.59157 3.052231 -0.30771738 -1.9643981 1.6032417 1.7431792 0.82836455 3.6554158 1.2711457 -1.4053369 -0.39412922 1.7130291 -2.0620594 -2.5692472 -6.192303 8.582708 5.069643 6.0869417 -1.036271 -4.123751 0.1826132 0.06381529 1.1705081 -0.71384335 -1.9066255 -2.522515 7.811123 -2.6090212 -2.3827047 -3.8603072 0.9500268 0.14657614 2.4739194 1.4363186 1.7130573 0.912845 -0.69592625 -0.86962533 -1.2265859 -6.474623 -5.123265 -2.354133 2.9522562 2.392707 0.5880265 -5.798884 2.095678 -0.51678526 -3.2206829 -1.0728831 -3.602653 -0.56445014 5.5601215 -2.2158766 0.52382624 -0.8147766 1.8864355 3.7309544 3.6936908 0.09392719 -2.6229618 -1.4807838 5.350863 -5.961102 4.826869 2.9506605 -4.5727386 2.220054 2.3084903 1.5616267 -5.391957 2.8779743 7.322208 3.3393888 -0.51161116 -1.6562641 1.7328035 6.242115 -3.0112543 -2.496765 -2.5335245 3.761458 7.103989 -4.421541 -0.27060404 0.5896873 -4.1510525 0.06668459 5.4692183 -1.2957242 -10.294287 2.2647657 -2.452041 2.3617175 4.4124126 0.4386024 1.2866163 -5.820969 -4.04778 0.8972454 -1.5632869 -2.3627353 7.957614 -3.185002 7.7910805 5.3252 -3.13553 -2.910396 1.5388938 1.806735 4.089698 -1.6281592 1.3105397 -1.0805566 3.4168065 2.3608074 -3.2140605 1.4401443 2.939753 -0.8612686 -5.477907 -2.6673017 2.5170007 -2.5058627 -4.127913 2.944425 0.5222194 1.1480296 1.8757734 -2.0153842 1.1569774 0.29307356 -3.521328 -0.5832267 2.3171775 -2.5976038 -0.8668502 -1.1014986 0.8344647 -4.36942 1.2894157 3.3655825 0.15713762 -0.14145133 -1.2446986 -0.6069867 2.8954482 2.3269281 -2.3923173 3.266502 -0.055387303 -0.79098576 2.6306946 1.4965638 -0.3612524 4.352578 -0.96903527 -1.793976 2.1307523 -6.3210554 -3.4998252 -0.94402546 -3.9455514 -1.6436697 6.630111 -2.086159 1.1146384 -3.316423 2.7332737 6.5538034 0.8105171 -1.8232507 -2.1150744 0.17769432 -1.9050632 0.6603111 -0.4410941 -2.1533656 0.100186974 -3.936031 -3.156393 -0.90823233 1.557626 -0.9372008 2.9384553 0.061668236 -1.9039916 0.7071054 -0.32150137 3.0579863 3.9450643 -0.9127821 -2.76348 -0.87570447 0.9224972 -4.3422747 1.298811 -4.063969 -1.1593935 -3.933616 -2.6538835 4.2092466 -4.247968 0.11185424 -2.9305644 0.7771453 -0.24633926 4.274501 2.9400194 -3.1811142 0.5925355 6.190798 7.378333 -1.3230615 3.932315 3.5027726 2.3294325 -0.9392864 -7.8820653 -4.209717 -5.793516 5.377788 4.5452313 -3.490642 3.1016238 0.22097541 5.3473253 0.3646288 0.57197666 1.1971183 6.5657487 -2.120688 1.8925353 -2.8350937 -0.017352797 -1.1404506 1.2200658 4.860603	Pisonin A is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, an aromatic ether and a member of phenols. It derives from a chromone.
24775057	4.2560153 5.8025413 -2.5123477 -1.9633443 -6.5829315 -4.7012134 -6.546181 -0.45367378 3.6656785 6.5615873 6.7182975 -4.877548 -1.0231166 11.731114 3.2957778 -2.7691858 12.117432 -1.6679748 -11.865605 3.9085832 -0.6549959 -11.899963 -7.223008 0.9046199 -7.1694307 0.7872939 0.70745873 12.641588 -0.045435734 -6.0748587 2.106414 -0.7219818 -0.54460937 6.7698956 9.66068 0.115217835 0.38636035 4.6354933 -1.7296954 -3.676515 -2.6644626 6.1162424 9.84325 -7.0206947 -1.9726766 -6.122761 1.0138016 -1.0440364 0.08357201 5.694496 7.8644977 -5.68319 5.953545 1.7983788 3.2455196 6.5946693 -3.4463093 2.3789809 -2.0754402 -0.5696336 7.1644373 -5.68906 -4.4373617 11.418186 -4.8387785 -1.5685607 4.443087 5.5772777 2.70389 -2.6059911 -3.906135 1.893727 -8.444778 -0.74761957 3.8786244 -2.5061069 -4.18022 10.954078 4.376671 7.284676 -3.0749946 -1.4221102 1.4523855 7.3750706 1.740031 -5.464099 3.1051886 -5.71283 9.7781 -4.496555 2.1702347 -0.8380656 -1.5403427 1.0740006 -2.4436457 4.0865498 3.421277 3.8843217 -3.6962676 -4.526454 1.5027226 -10.505227 -7.902159 0.087259285 6.4531875 5.5083156 -1.6804203 -8.777218 -2.6395495 5.0522337 -5.0898066 2.8462331 0.19681953 -2.6498253 8.873654 -4.520034 -0.38962013 -1.0671612 6.135198 7.7004676 1.8642596 1.815974 -3.0747397 -2.1581056 8.374576 -12.929803 11.306704 2.7496028 -3.194108 9.064938 3.1257393 2.2925196 -9.484209 4.607828 12.275899 3.717111 3.0633397 3.2224667 7.8361263 10.198509 -3.3120804 -2.3529243 -1.911505 4.2515583 5.142749 -7.205982 -5.67112 4.943359 -5.9806476 -1.9948237 -1.4937437 -2.0959518 -12.134056 2.9369867 3.6384504 -2.3188033 6.0014076 5.427571 5.564879 -6.8061166 -6.489175 2.6765609 -3.4897532 -4.947965 -5.3823757 0.6885172 11.890089 6.25389 -9.805302 -4.1877832 1.3954521 7.0064435 2.100108 1.6181872 -3.7843843 -2.8065052 0.9328754 7.2898154 -0.2972853 3.8247147 -2.6561177 2.6405895 -8.8114605 -1.4615102 1.810357 -1.057057 -8.145273 3.5006351 3.3893673 1.1062403 5.541424 3.576226 1.6483516 -2.7541358 4.109847 -1.1638179 8.193322 -1.7765598 2.102181 4.623426 0.9363488 -1.9975221 2.3441021 9.623577 1.9811864 2.851061 5.098562 -2.917985 4.7893567 4.3865747 0.9187926 1.0056525 -2.6734884 -7.6712227 2.3013299 2.505432 0.55489504 0.13768095 1.5357856 1.7575779 3.7363625 -8.0374365 -4.918859 1.4804329 -2.6588938 -6.4031987 -0.5886941 0.49402478 2.988948 4.6030116 3.2794473 3.9147651 4.7512455 -3.8172183 0.91461635 1.2648088 3.888238 0.09863682 -4.02987 -8.98583 -3.4962685 -0.968336 -7.691556 1.1816816 -3.7884438 -4.639972 -0.57780105 2.539537 -5.7997384 -7.1589174 2.538067 3.4882255 -2.6383834 0.98505914 1.6064541 6.834102 4.1919966 -3.9383228 0.7298666 -0.91922116 -6.3297224 -0.47303608 -3.7126462 0.27320525 -5.5250835 -2.528574 0.9160353 -1.1656178 2.682081 -0.6089162 0.68567014 -2.7734196 -1.6854559 7.7764277 7.1531053 -1.4128302 -0.16999929 3.4465046 -0.73972476 -2.9045389 -11.621925 -2.711819 -1.3939823 5.1380424 1.8462099 -5.337661 -9.36943 0.24033816 9.357033 3.1685164 3.3172112 -1.8653436 14.671611 1.2192215 -2.8769689 -13.617698 4.4849057 -2.9423432 0.17488122 7.5575857	Gelomulide K is an abietane diterpenoid that is ent-abieta-2(3),13(15)-diene-16,12-olide substituted by a 1beta-acetoxy group and a beta-epoxy group across positions 8 and 14. Isolated from the leaves of Gelonium aequoreum, it exhibits moderate cytotoxicity against lung (A549), breast (MDAMB-231 and MCF7), and liver (HepG2) cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is an abietane diterpenoid, an acetate ester, an organic heteropentacyclic compound, an epoxide and a gamma-lactone.
129900406	8.347987 22.89849 4.9982057 -7.9049606 6.475537 -25.578342 -4.887744 15.86773 1.8301425 15.815293 19.230019 -15.565855 1.7600834 9.685403 6.736127 -9.820802 9.898294 1.5690137 -37.22789 15.258979 -19.326601 -18.668715 -18.794561 -18.990803 -18.159092 7.990756 5.78763 21.484228 -8.938178 -16.084455 -0.26672426 -1.0334594 2.1803422 16.99342 24.013342 10.326427 3.7791162 20.785543 1.0776796 4.4188323 -11.503625 -1.6124964 -5.2257843 -7.8972473 -20.886404 1.9726856 7.2088847 0.3983087 -2.9686246 9.755144 22.374712 1.825694 13.505471 12.958112 17.719852 -7.086345 1.4355431 -0.61590135 -7.154489 -14.932013 4.6838117 -14.574054 10.331304 20.45593 -3.6319835 -0.26296026 6.154073 1.4460537 7.1644626 0.4184053 2.7915115 6.251146 -22.715696 9.484558 -0.96824515 3.8499198 -19.210554 12.467404 6.5992813 7.5552735 -9.467124 -8.337333 -0.04714276 13.3941345 2.3067338 -2.8703523 10.816031 5.465246 19.828384 -12.752419 -2.8424668 -0.2278682 10.558138 3.0023158 -6.9175363 -0.5182846 13.873022 -2.6363451 6.4507923 4.554545 11.750818 9.245993 -13.651767 -1.9907181 -3.3467226 0.14529964 1.4271717 0.5481089 8.9187565 23.724844 -18.859455 -3.618079 -15.731015 -4.934842 12.717259 -2.51976 -5.791883 5.0053477 15.299446 16.743296 21.585281 -1.4920865 -22.791973 0.14817283 14.239128 -27.774065 31.114967 18.487146 -5.0630603 23.743034 16.354647 -1.3462842 -19.348326 20.673153 29.28457 -1.6519436 8.854101 0.49098378 30.712143 18.13026 -2.3482394 -4.9164605 5.702579 17.687654 30.024178 -27.737247 -8.916264 29.044157 -26.147324 3.0882866 15.206148 -0.39813647 -26.344727 5.424179 -7.5528893 5.4032874 18.961836 23.515814 28.727383 -12.692429 -17.946865 3.7953804 -22.40109 -11.1558075 11.986114 -10.436796 30.819342 16.14966 -16.591715 -0.49453217 6.6795874 15.375962 11.867841 -4.7917595 0.45928532 -4.66757 28.66999 10.026399 -4.513249 -5.4056435 2.4723303 -1.8213034 -8.915072 -2.3287978 17.463657 3.0646303 -3.731368 -5.256443 3.3478224 0.17056358 16.104374 15.637856 4.216757 -6.1751685 -2.7897747 10.215275 5.4708004 -2.3797119 -0.029314712 -0.70783544 -7.173753 -9.625446 12.676522 15.110013 3.4539096 1.3195792 3.027175 -5.9274087 12.966426 11.835917 3.3656034 5.892752 3.7358909 0.33917052 3.3177185 10.459164 -5.5444345 5.8764863 14.932189 -2.8033059 -4.945716 -4.6220055 -10.15995 9.420443 -21.597567 -8.035065 -8.7720995 0.9563872 0.29249164 -0.12158956 1.4001492 13.164256 -6.60884 -6.638336 -0.23646761 1.2146235 19.646696 -5.619469 -5.934636 -8.29075 4.121757 -0.5926606 -0.710164 -6.4259596 11.372308 0.51584005 0.5727174 -8.852578 -5.4756665 2.7226992 16.747442 8.370516 5.270599 1.1740512 -1.2358913 5.8558865 7.826162 -21.066559 -8.980606 -5.326394 -1.7116456 -11.66021 -6.4580455 -4.374133 7.0300255 -2.845706 12.0879135 1.3016326 12.044717 -6.9270983 -2.0717478 4.5007486 12.843095 -1.6174457 20.610323 10.203176 -4.065982 -11.833005 2.9945958 0.08309056 -1.562646 -3.7233772 -10.070978 1.5895433 14.763201 -7.108825 0.8767474 -7.339186 11.686731 -1.9624366 16.250193 -3.4380665 15.81856 -5.578677 3.822943 -17.307161 -1.5958487 9.520019 7.6658177 8.332629	(3E,5Z)-dodecadienoyl-CoA is a medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,5Z)-dodecadienoic acid. It is a (3E,5Z)-dienoyl-CoA, a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3E,5Z)-dodecadienoyl-CoA(4-).
91825664	1.9763765 2.5242462 1.282286 -4.832923 0.27472842 -4.4650407 -1.2635915 4.2543826 -3.7104113 2.5267987 3.7311122 -6.523482 0.8039661 -2.541864 -2.1842527 -3.1698883 -2.3458319 2.6254127 -5.849307 -0.24441811 -5.471527 -4.340142 -0.65580857 -9.068682 -1.8832006 5.185271 1.2729032 4.6984344 -3.776739 -4.0395727 0.061280504 -4.542334 -0.5964571 3.81833 4.2951913 3.853439 -3.296059 8.433751 -1.8018267 6.8435173 -2.2519486 -6.180191 0.01941423 -1.0884799 -6.1502028 0.5314371 -1.7679474 2.0133429 -1.0884703 4.4667 5.5054507 2.5146608 3.6385317 4.3663507 3.5763059 -3.9444633 2.1368015 -1.1344135 0.09767577 -1.4034408 -1.4257436 -6.8833756 1.3161932 7.5311847 3.736812 1.1671212 0.30914164 -1.2403935 1.6173141 -1.4283987 0.4724067 -0.6036011 -3.6359687 3.0090864 -2.4481766 0.0008596033 -0.72013646 2.720503 0.41561168 0.94833905 -4.929537 -2.292713 0.17010659 3.8358436 1.760805 -1.4592297 2.2102442 3.0958257 7.025539 -2.414994 1.6461855 3.8654594 2.3335547 -0.6811305 0.071015954 0.50147104 0.8514144 -0.47157717 2.026417 4.6310363 3.9427078 2.9298398 -3.768861 -1.6343725 -5.3781943 2.856944 0.24869916 1.5362169 1.7861001 5.635866 -3.3290045 2.52613 -4.840122 -0.51896465 1.7675633 -1.0990857 0.0031826496 2.3001626 4.759724 6.045572 7.7737217 2.2277215 -5.238127 -1.0804996 1.7397859 -8.315214 4.768683 7.7818136 0.8346753 2.7984276 8.211705 -3.768482 -3.5949845 2.9005876 4.7769313 -0.92073184 2.9090853 1.2906665 9.504885 -1.2934916 -4.3276196 0.7479245 0.16896513 4.442983 7.666098 -9.620845 -2.5960972 6.15214 -3.8154588 1.3521692 1.3374685 0.14396602 -5.202526 1.4117159 -2.453192 1.9330825 5.024512 6.0974116 8.344148 0.32188034 -6.640152 2.036132 -3.298086 -5.5999727 4.670502 -0.5062805 4.491354 5.362615 -3.5781898 4.7017703 2.0842333 7.00298 -0.9910557 0.5781773 -1.4885293 -0.98322594 8.994372 4.506206 -7.677614 -10.206261 2.1234546 0.83306897 -4.104152 1.5828518 4.6831303 2.1718252 -2.1743462 0.69289243 4.0380163 6.452301 2.4384654 9.110061 -1.9729182 -0.67801714 -1.4023205 1.2556846 0.6248065 4.5731354 2.669296 0.09799671 -4.862791 -0.39441207 2.4526384 2.7432969 0.8949131 -4.9598727 0.94182944 0.65783364 1.0081224 1.4665302 -2.229886 -1.248606 2.9059258 -4.9314356 0.8005444 -0.39796028 -5.9326653 -1.8449088 5.019929 -2.3745775 -2.2082782 3.6941237 -3.506074 3.269438 -12.171824 0.77767205 -3.0057783 0.27006483 -4.9472213 4.972936 -0.13774534 2.0527146 -3.722907 -2.8753812 1.4856714 -0.48730338 7.0373263 -0.23998807 -2.4915023 0.8635376 -0.009250086 -1.7865255 1.9469391 -1.4946666 3.3110905 1.553493 1.4889743 -1.0320623 -3.231759 4.250465 4.3839154 0.14128816 -1.2409878 2.8810995 -0.072090596 -1.8961531 4.212379 -5.244068 -3.521632 -2.3466537 1.4723226 -3.7511418 -0.37501207 -2.8947747 3.0429265 0.8934115 0.7846798 -3.9409142 5.997888 -2.4350085 -2.547316 -2.4444232 1.1868339 2.7043908 1.8010497 5.9445934 -1.6339663 -2.6588075 3.6081064 -2.914826 -3.8235176 -1.124312 -2.7679133 -1.2889926 6.5936036 2.1140344 0.9586128 -0.53669846 4.2111397 3.440962 6.9280024 1.9658046 4.5830393 -1.5544086 1.2353057 -5.924146 2.711634 -0.49132663 3.9561715 3.199144	(2R)-2-hydroxytetradecanoate is a (2R)-2-hydroxy fatty acid anion that is the conjugate base of (2R)-2-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxymyristate. It is a conjugate base of a (2R)-2-hydroxytetradecanoic acid. It is an enantiomer of a (2S)-2-hydroxytetradecanoate.
588	0.039593577 2.7871761 -2.331861 0.052493595 -1.6392525 -1.5232859 -2.717744 0.6754953 0.37933338 0.9766367 1.4861592 -3.4409883 -0.0017099082 3.6859548 -0.13744316 -0.69339526 1.9039756 0.7047499 -2.5693872 1.6098666 -0.7740182 0.7085706 -2.4895265 -0.44769293 -1.722998 -0.83932006 -1.1329263 1.9759153 -0.59160376 -1.8213203 0.42616993 -0.5162641 1.216024 2.846873 1.9934967 0.679955 0.111993164 -0.30301213 0.22710447 -1.3477637 -0.17912504 0.8914106 0.28883082 -0.50629354 -1.7934182 -0.056806974 1.468304 -0.7644899 0.50021243 -1.0753155 1.4807717 -1.8280007 0.46741492 0.5592719 -1.5525088 -0.14847052 0.19786987 -1.9337194 -2.1226745 -1.9761953 0.36117753 -0.02292762 -0.72645557 1.5546851 -1.2934908 -0.3529467 0.20799024 2.3150787 -1.3343656 1.5629921 -0.16489188 0.15184441 -1.304192 -1.327157 0.5334444 -1.1754385 -1.1546671 2.7137551 3.2288668 2.8259764 0.6643063 -1.613859 0.3096571 3.3281453 -0.1547641 -0.4091563 1.3255377 -0.6878762 3.0095365 -3.3079598 -1.3000178 -0.9609019 0.6581061 -0.97648644 -1.9503186 2.2723522 0.18756232 -0.75377285 -0.6768779 -0.22658908 0.037399586 -1.9271086 -2.123904 0.5608959 1.2156582 0.16738176 2.017205 -0.6379664 -1.3601313 1.818318 -0.61375785 -0.5313652 -1.2275608 -1.5530376 3.7308626 -0.35871187 0.15174142 0.30531093 2.28897 1.7498451 -0.03889273 -1.1875584 -2.7534332 0.9359883 1.3681196 -1.6376016 3.5995247 1.8764236 0.16814233 1.9746542 1.659275 -0.457372 -2.6346257 0.6909208 3.866866 0.19525383 1.9982284 1.2806349 1.6182379 2.4569452 0.39898452 -0.25338507 0.4458983 1.1611745 2.2097166 0.29487902 -2.204144 3.386347 -1.5899967 0.09000852 2.2617607 -0.65888286 -4.5807157 -0.7205586 -1.5559566 -0.76138437 1.7237973 1.3427036 0.91454285 -1.8734872 -0.22914693 -0.1218946 -3.8531017 -0.41478735 0.2146083 -3.0794673 4.024756 1.6583718 -0.75561476 -1.4684703 -0.8144068 -0.70647424 3.245388 -0.35796815 1.0126758 -0.5505089 0.40802616 1.377324 0.43413544 1.9446139 0.515763 -0.81270665 -0.7131896 -2.4113495 2.2443285 -1.297746 -1.0608062 2.2215858 0.7077005 0.53669775 3.8930368 0.55644923 0.47932586 -0.89781475 -0.90089995 1.2250506 0.28016752 -1.2636819 0.6143135 0.40906844 1.9153646 -2.056551 0.5844546 0.5071017 1.0235189 2.0642755 1.4694306 -2.6407287 1.7469724 1.3441188 0.9195133 2.8835998 1.808629 2.8334181 1.3535798 1.4638263 1.2846286 1.5551485 -1.9847231 0.1984919 1.9443547 -6.293098 -0.9760488 -0.59261656 -2.925968 -1.2299162 1.2716415 -3.3286264 -0.55618554 -1.8180915 0.35159552 2.020444 0.9204198 -0.39476538 1.1982589 1.1006004 0.72590464 0.18517631 1.2566563 -0.22229365 0.06489137 -3.64088 -2.4042876 0.82746184 -1.3948631 -1.4766023 1.5310984 0.8110286 -0.6060822 -0.41192397 2.791809 1.4543855 1.7243866 0.5982854 -0.4869009 1.2503245 1.0503579 -2.0441978 0.047912195 -2.2357013 -0.12732854 -1.2676938 -2.853572 1.3006204 -1.7236507 -0.44382283 -0.20316026 1.2269282 0.60297096 1.606412 0.22587384 -0.17430949 0.10090181 1.6625733 2.5689201 -1.8685908 1.3190966 0.43657762 -1.7061008 -2.091648 -2.012043 -0.71881247 -0.97716653 1.3138953 1.1405127 -2.1433873 -0.7382692 0.9007505 0.051596142 -0.98690534 0.82284135 -0.8419241 3.2175627 -1.9060096 0.7281612 -2.4732866 0.7132729 0.41083515 -0.86446345 0.0646002	Creatinine is a lactam obtained by formal cyclocondensation of creatine. It is a metabolite of creatine. It has a role as a diagnostic agent and a human metabolite. It is a lactam and an imidazolidinone. It derives from a creatine.
16655287	6.1609488 25.241325 5.273565 -5.7556624 -10.293989 -56.166916 -3.3975565 -4.746557 39.045994 22.552437 9.079713 -19.7325 -33.073418 41.649815 19.883749 0.81008583 38.3143 -24.970844 -76.53092 38.181824 -20.639841 -57.17529 -40.893524 -8.677413 -40.511723 10.091265 1.91559 39.387978 6.78856 -20.881414 13.302033 -1.500869 6.0514703 33.574173 66.706406 -4.5592957 -14.129843 33.709896 -7.59634 -2.0596035 -44.81337 17.946003 17.100716 -0.5777816 -7.639167 -4.3978972 0.8492698 13.921773 -10.663695 62.214252 28.804554 -21.92838 31.99861 1.1755577 42.701447 19.72414 -13.936814 41.497116 -13.749099 -2.4019246 22.955872 -32.057354 -6.888109 39.5422 -23.429373 -10.546488 14.739061 18.48941 3.2337494 -31.132189 -9.893948 11.908012 -36.769524 11.450436 11.565724 -25.150661 -49.421776 50.194088 6.972607 16.768091 -32.091858 -23.22858 -12.212057 20.386663 16.53699 -16.506985 23.065243 -4.316868 34.544254 -15.395836 3.3925748 -6.4417872 -9.718967 9.099812 -11.349552 -5.0092993 20.152853 9.4463415 -6.6868234 -19.558125 28.119112 -21.236116 -42.729427 -0.3393069 39.61622 22.825983 -14.248783 -16.036364 -3.1111906 23.877384 -31.408367 24.729635 18.527071 -5.0110726 54.974964 -34.169292 -12.49661 13.39588 40.181187 29.884495 29.238224 15.425597 -33.54993 -16.83753 31.389778 -72.76257 53.916584 26.251127 -44.414856 28.424362 -4.796646 9.790235 -47.575138 43.123455 70.463196 21.63559 21.36515 -8.604304 48.662758 49.451004 -27.702154 0.21868825 11.071656 13.883757 54.99571 -25.638315 -31.416033 48.287376 -37.61413 4.292453 15.096379 10.176723 -28.533972 10.78033 7.888825 16.338486 56.425182 31.043083 60.286877 -19.810316 -57.14743 5.7057037 -26.073967 -2.188059 -5.6587324 -4.4919877 88.8905 24.975607 -39.675247 -12.033515 27.488235 40.663483 19.034517 -4.9638352 -12.444844 0.22673778 26.19116 38.14354 -12.594869 1.5389516 -38.011448 10.688447 -42.1424 -0.6137698 10.234432 -9.963491 2.9694061 -22.5334 10.809813 -2.907138 28.008297 21.011719 15.097124 9.922831 10.171594 20.295164 17.043957 0.4205795 8.942726 9.878973 7.3629 4.984383 23.136671 50.799946 22.1501 6.3888764 3.48199 2.078741 3.7871163 31.299225 7.560561 -11.268974 -34.23046 -21.865513 -8.996943 25.189564 2.13133 -5.453842 9.470194 -13.200641 2.821331 -15.083966 -8.729006 23.38655 -7.557349 -40.390987 -29.705809 13.158978 16.866884 17.535988 2.685726 8.177576 15.30084 1.8165334 -3.6709242 8.842696 33.11795 -0.63896143 -40.544273 -32.279743 -18.770895 -5.281176 -12.484978 2.6637268 15.503735 3.142356 3.0330768 -7.2779326 -12.623343 -19.007898 10.234294 9.298547 -23.99941 19.261469 18.681763 36.979424 7.907628 -47.55842 -11.182989 14.656087 -35.70818 -10.714337 -1.1864307 -3.464171 -1.5178938 -19.39254 21.733957 10.855581 33.01318 -5.5905385 4.8659596 -2.4663885 -3.7764077 16.922144 51.106686 33.77711 -5.7103853 -15.413845 11.006547 9.733671 -13.106269 -16.524876 4.791468 5.404864 21.453527 -33.979683 -35.32092 -15.892653 43.87927 14.779117 16.225363 -21.785349 68.06369 1.7780603 1.9985092 -57.566307 -4.4997745 -22.123545 23.963282 17.841875	Gypsosaponin A is a triterpenoid saponin with quillaic acid as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a pentacyclic triterpenoid, an aldehyde, a carboxylic ester and a triterpenoid saponin. It derives from a quillaic acid. It derives from a hydride of an oleanane.
8616	-1.9535898 2.084756 -1.899175 -1.8823109 -2.2619653 -4.922205 -4.635746 2.278931 -0.3940419 1.0070648 7.125361 -8.801037 -0.81762624 10.954269 5.1129885 -2.420174 3.3428292 -0.99252844 -9.88541 4.7232475 -4.7878957 -4.080171 -0.2454845 -3.786999 -0.6913454 -0.8471637 -2.3625264 7.3795223 -2.1753001 -3.7147388 0.7434418 -2.1049678 3.0096207 4.2464075 2.6618364 3.9929175 0.5375066 1.8900743 0.98711956 -0.80059445 0.15348993 1.8425527 -1.4451237 -6.89882 2.0900502 -2.9203115 7.5345407 -3.79745 2.088624 5.401143 5.3514824 -1.2876643 2.6271353 4.1428857 -0.51817757 0.9221414 -3.042775 -4.2075105 -3.029335 -1.0010314 -3.074208 -2.803769 -1.5251178 3.2056735 -1.4686694 -0.12286991 1.8652904 2.767725 0.04383698 1.7872365 1.0686114 -0.32108256 -1.7803934 0.1880928 -2.5927885 -2.5303814 -6.258993 9.898034 6.030649 7.382226 0.017106876 -2.7174306 0.8730404 0.92456585 1.378357 -0.88203746 -0.8224453 -2.2183583 8.783837 -3.2294183 -2.5178235 -5.3160048 -0.6115155 -0.45871508 1.8272249 2.0001917 1.1742406 1.5022722 -2.733608 0.6938381 -2.1935787 -6.692101 -4.068547 -1.2051424 2.0502136 1.9789335 0.6871942 -4.5754414 1.8281726 0.22012356 -4.098843 -1.4345776 -3.7860465 -0.19491293 5.3365965 -2.3048775 0.6776495 -0.33534703 2.2038386 6.4292164 3.7611706 0.7047874 -3.3735905 -1.5819443 5.596256 -6.8191195 5.175336 5.0910273 -4.0524306 1.939726 4.5734396 0.68336004 -7.24129 2.0022676 7.4002857 3.2938728 -1.7591673 -2.626454 1.9336473 6.5054016 -3.5596497 -1.9086525 -2.5277689 4.6018004 7.892438 -4.9155726 -1.1470551 1.3938341 -5.292712 -0.9915531 5.2738686 -3.038375 -11.326638 3.4046702 -2.5774474 -0.32070392 2.987344 0.99600065 0.39640072 -6.933917 -0.94614065 0.03753058 -1.8165027 -4.0185843 7.6395593 -2.4183433 7.444707 5.192466 -2.7969592 -2.5613327 0.9090743 2.9390848 3.8589554 -1.1351477 0.9811059 -2.0279405 3.99894 1.1743599 -4.1779704 0.4296369 4.28261 -0.7245374 -5.1090527 -1.506389 2.391917 -0.19818361 -5.933427 4.4299636 -0.10257871 1.1308 4.7118225 -0.9628987 -0.33196932 -0.8881098 -2.991078 -3.0270844 2.701356 -0.7754202 -1.4992814 -1.3456551 1.3564179 -4.8342304 1.5251093 3.8434267 -1.1012064 0.4547272 -0.6055265 -2.4437993 3.6031072 1.8231182 -2.3159394 3.543458 0.04559362 0.62890935 2.832538 2.842627 -0.0839271 5.4226274 -2.290611 -1.3766706 1.8084183 -7.6948404 -5.168088 -3.8115578 -5.502282 -0.2570966 6.8184595 -2.181015 2.0533538 -3.1591496 4.5517573 9.529403 2.2197554 -3.0509357 -1.4390376 -1.2905931 -0.7682484 2.1105888 -0.18936048 -1.9429326 0.57707214 -4.675995 -3.8489547 -0.444844 0.97972256 -0.67356277 3.7748032 0.2341255 -5.0562277 -0.22774896 0.9910142 3.8309355 5.9245524 -0.74181575 -3.3486626 -0.3404158 2.2069042 -2.1067946 1.081525 -6.4600096 -0.3217318 -2.6485617 -3.9763792 5.9056315 -5.159426 1.1652448 -2.1634476 -0.11308579 1.0424365 4.4824886 3.5178707 -4.234742 -0.20096971 7.4420133 9.910352 -2.4374192 4.7093325 5.564612 1.8707604 -1.8879371 -8.506734 -4.559286 -4.969751 7.957267 4.7710032 -2.3968313 1.3997488 0.24570301 5.93007 1.185046 1.445725 1.1250622 6.9297824 -4.2719316 1.7935063 -4.119206 -0.82480633 -0.5213077 0.16023184 3.4592423	Peucedanin is a member of the class of furanocoumarins that is furo[3,2-g]chromen-7-one, bearing additional isopropyl and methoxy substituents at positions 2 and 3 respectively. It has a role as a plant metabolite. It is a furanocoumarin, an aromatic ether and a lactone.
71581046	9.797071 21.419573 7.3057966 -12.243848 7.9723434 -27.04513 -5.5321317 19.69046 1.799834 14.772478 19.531052 -19.489815 -1.1830751 4.613061 3.7473722 -12.968707 2.7285118 2.5208275 -35.592304 11.13896 -25.569944 -20.620863 -17.723227 -24.848076 -18.164255 13.015027 4.789716 21.112797 -11.98036 -17.880846 -0.18535185 -5.5227075 1.3787968 18.68464 22.400421 11.81294 -0.31209064 27.077692 -2.5489538 10.693748 -15.1246 -7.433249 -3.9998956 -8.750968 -22.689928 1.3574249 5.766892 2.0098045 -4.4191923 11.5673 26.378052 1.4360986 16.49813 13.721286 21.336107 -10.327627 4.9230967 -3.0940108 -8.227202 -13.051285 3.7077403 -18.831562 10.118454 20.732195 2.2269425 -0.18118075 6.936255 0.4155096 6.166925 0.46266875 -0.2535236 5.096299 -21.528175 11.367342 -3.503973 2.5220141 -17.913538 9.929825 6.7232785 6.384181 -13.259324 -11.91215 -0.93344426 11.495683 3.93725 -3.3602571 15.649973 10.87838 23.46369 -11.526422 -1.6414644 3.5822306 8.817659 1.8207412 -6.8133616 0.6509546 15.301545 -1.86216 8.57747 9.337412 13.141649 12.490273 -13.380195 -2.2082117 -8.140042 -0.008678399 1.1656178 0.23947196 9.679469 27.175146 -21.544239 -0.9044283 -16.061916 -2.7243829 16.604967 -1.1845737 -3.5928588 2.4142172 18.414799 18.846664 26.599682 0.57944775 -30.410967 -1.3210626 13.455193 -31.288898 31.683056 22.725967 -0.4323218 22.848677 20.472471 -4.6023126 -19.398422 20.499212 27.932446 0.06370717 11.168117 1.3692875 34.37322 12.868063 -5.727153 -5.3268394 4.142207 19.688107 33.548325 -31.38773 -7.3423467 32.26176 -25.669281 3.7798085 16.57651 1.4878657 -25.959297 3.2559764 -8.620546 7.1587524 21.741966 26.526009 30.309835 -9.604934 -18.556635 4.205313 -23.939215 -15.773244 13.755445 -10.50785 30.133526 16.964563 -20.82242 3.83121 8.965763 18.41765 9.2430525 -6.8219376 -0.60127014 -7.8873596 32.13466 13.948528 -8.1280775 -16.352638 2.4478087 0.5369717 -10.278005 -1.6545818 16.16809 3.6777012 -4.042538 -2.4559565 8.075495 6.455427 15.437368 21.282036 -0.6692233 -3.6580052 -8.090321 5.4017606 2.4232464 1.2123653 0.2835027 -1.2098738 -13.674025 -11.039711 13.308055 19.125837 3.7893157 -1.9555552 3.320252 -1.7790664 13.472771 13.940524 0.22627059 1.2656027 3.2758083 -1.9081367 -1.2099594 10.146658 -10.18297 6.1021433 18.397778 -3.0897853 -5.120005 -4.7591233 -11.532751 10.101171 -28.887938 -9.709493 -7.208375 0.0098480135 -3.9358864 4.066125 -2.0361 14.495621 -9.49465 -8.943596 2.8818474 1.7385364 25.00131 -4.246722 -4.1361737 -3.206221 6.849485 -2.4802673 1.6226344 -8.743357 15.564052 1.71669 4.9925127 -8.162743 -6.233079 4.1825833 17.204084 6.5704417 4.897142 2.0872128 -2.366329 5.991341 8.096433 -24.282326 -8.885753 -5.9438987 0.1051817 -11.17261 -2.797902 -6.4573693 10.882889 -4.0035043 5.818851 -1.1074183 15.4994135 -8.469957 -2.9775965 3.1766665 13.918952 0.7406705 22.89687 11.589216 -3.3451154 -16.332489 5.6891103 0.2970717 -0.46499664 -8.908486 -11.2780075 -0.95850235 19.877235 -6.039325 0.33643323 -7.363265 11.782328 -0.8391446 22.329855 2.5275803 18.589357 -7.029349 5.5664687 -22.074047 0.54220843 8.246347 9.346783 10.62831	2-hydroxystearoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxystearoyl-CoA. It is a conjugate base of a 2-hydroxystearoyl-CoA.
90659334	10.651104 25.905045 0.6062383 -6.616219 1.4022114 -29.666779 -7.711859 12.012494 8.371621 20.264797 21.744003 -19.789814 -2.0398023 21.04403 8.77518 -5.7123647 17.382238 -3.7356334 -39.47914 21.164553 -25.75344 -25.053404 -27.754103 -13.114477 -24.30573 7.4375987 3.3923323 30.671953 -6.8224845 -18.948706 0.4975422 2.838136 1.6667192 20.010523 27.476212 7.621688 3.2619007 20.116055 -4.655686 3.4386895 -16.888494 4.5486383 6.4558654 -9.496816 -17.713154 -3.0956106 10.815393 -3.2026567 -5.0401883 12.247025 24.001064 -5.087464 13.624206 8.391802 18.560633 3.723855 2.936503 5.687742 -9.513569 -12.227466 10.086113 -16.791494 7.418457 23.727043 -9.813232 -2.7994819 8.501031 7.443851 5.799154 1.9288718 -4.259256 8.916631 -24.598164 6.9715743 5.6087985 -2.3574414 -18.065266 17.838804 9.788042 11.564291 -9.769745 -10.982267 -1.8642925 16.342175 3.552062 -10.487072 16.097307 2.054764 27.987503 -14.933085 -0.22771002 -5.498488 1.7301553 6.234007 -9.385101 7.1387916 12.100158 -1.4923344 -0.4449216 0.89444333 9.004083 -1.9643502 -19.09338 -1.0272858 6.362249 -0.648448 -6.010745 -8.362348 0.03261877 28.037556 -25.699549 -2.8665495 -5.8467765 -2.5718927 20.996984 -7.1241255 -3.8779824 -0.89433396 16.460407 18.93399 16.94443 2.3207352 -29.124582 -2.7512395 17.939817 -27.829615 35.65117 17.887453 -7.7087674 27.227638 14.54028 4.621309 -26.484852 18.255116 33.337353 4.188546 12.544541 4.0035024 32.982098 22.691647 -6.4999356 -4.86097 4.742537 20.627525 24.249125 -24.761044 -12.563639 27.370699 -24.406313 2.9319048 11.330403 -3.0504978 -28.952662 5.8580174 -2.4788396 3.7810857 23.82621 22.272778 25.184586 -14.843143 -15.262861 3.105419 -28.87164 -12.5119295 -4.3607073 -13.697139 36.73498 10.221916 -18.958351 -6.465581 4.3172894 12.940378 13.37336 -5.4190207 -0.62565124 -9.875213 21.490387 16.39959 -3.401604 0.5089194 -1.6985085 3.0262146 -14.258582 -2.6869607 20.00875 1.8622757 -4.934277 -1.8199795 4.033184 -0.2369619 22.980501 15.284637 10.241665 -12.556585 -2.549806 8.666186 10.968665 -5.159649 -1.9443392 0.023891807 -3.5900724 -9.976971 17.86493 21.715082 7.5691223 10.791354 6.7066154 -4.696435 14.157716 18.614885 5.616123 2.7040617 -5.6175036 -0.33940315 4.1880183 13.901201 -4.3115854 5.2569413 9.622726 1.801815 2.093633 -16.150051 -10.614306 7.47827 -13.174365 -18.114933 -6.957955 3.158456 2.423148 1.9840368 -0.6416335 11.483496 -1.4379286 -6.6030135 1.7441572 5.3617306 18.19229 -3.3968382 -2.9602425 -14.392287 0.261395 -1.0358983 -6.8774815 -1.8317021 4.93115 -5.2868223 0.34114978 -3.3941777 -5.552288 -7.403079 16.190418 9.281196 3.5474133 3.1354682 -4.4257336 15.140624 7.676043 -21.351776 -0.48714203 0.93942714 -10.827329 -6.162535 -9.478718 -0.08718102 -0.2974753 -9.028245 10.288101 1.2769994 11.597173 -7.813702 0.10715306 5.4026756 6.7081842 5.7870574 29.203156 1.6702311 -4.1811314 -13.017296 -3.865844 -5.616586 -7.4436045 -10.367824 -7.4239964 3.5125873 11.854969 -18.187037 -11.75101 -5.9901137 16.662754 -2.31682 14.7307825 -6.356583 25.359348 -5.0634117 -2.7989273 -25.809124 -1.8143737 4.815968 7.3794003 10.808253	9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-4-en-22-oic acid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-).
86208118	10.606804 25.34787 -0.01019758 -6.2425075 1.9942579 -29.843838 -7.816629 12.057733 7.928424 19.87647 20.814415 -19.107079 -1.8560674 20.738525 8.228936 -5.57749 16.362799 -3.5752273 -39.02242 21.389862 -26.27533 -23.875849 -27.180738 -14.042501 -24.235014 7.5927577 3.4048731 30.726295 -6.2435627 -18.234514 0.5327934 3.6261306 2.2460876 19.923378 27.294468 7.399643 3.1740355 18.953882 -4.115128 3.1370275 -16.672834 4.2128425 5.1185412 -8.5405445 -17.397434 -3.8673635 11.573465 -3.4544022 -4.6432157 12.952298 23.8383 -4.563578 14.4454975 8.4913225 19.286743 2.3808372 3.979568 4.677689 -9.663785 -11.731355 9.411585 -16.284344 7.5274315 22.164995 -9.41477 -2.181781 8.552032 7.537822 6.753394 1.3054177 -4.115864 9.567417 -23.92844 6.803064 5.236373 -3.473468 -19.13761 17.121445 9.733988 11.046504 -9.658938 -10.915952 -1.8557328 15.603953 3.7866695 -10.201278 16.117502 2.0987725 27.429672 -15.186149 -0.5294362 -5.572457 2.4227068 6.4835324 -9.605925 6.505932 12.010373 -1.9736418 0.90051514 0.6737426 8.59407 -2.0177581 -19.187016 -1.2824478 6.143919 -0.83856076 -6.4564323 -8.309936 -0.3866224 27.935984 -25.620687 -3.5802479 -5.797549 -2.1416397 19.71244 -7.605074 -3.836962 -0.15667942 16.931595 18.266296 17.318417 1.7271543 -28.293325 -3.6876128 17.80602 -27.894583 36.214905 17.756828 -8.018189 27.491491 15.581203 4.2486877 -25.750366 18.641066 32.413757 3.7950294 12.971022 4.235303 31.718851 22.914963 -6.5346236 -4.540448 4.6987896 20.875938 24.304434 -23.808968 -11.600789 27.930143 -24.979553 3.330605 11.651563 -3.191823 -28.187307 5.5516257 -2.4486961 2.5652573 23.996323 21.737858 25.12462 -14.94067 -16.198227 3.2391682 -28.774948 -12.508863 -4.206021 -14.279084 35.64749 10.3335495 -18.210127 -6.189066 3.8198092 12.220697 13.762909 -4.783596 -0.4681315 -10.363728 21.05491 16.377176 -2.942231 0.8186726 -0.5363733 4.07695 -13.237147 -2.9585268 19.663944 1.6515003 -3.5364988 -2.8720205 4.59411 0.13752657 22.490099 15.340531 10.724815 -12.043627 -3.304474 8.575884 9.712447 -4.7250967 -2.0200236 -0.29642296 -3.5313966 -10.708143 17.938446 21.297897 7.130868 11.452098 5.57685 -4.2903037 13.1216345 18.170116 4.986254 3.0727842 -4.600549 0.52952236 3.954297 14.835925 -4.087124 4.3593 8.951829 0.9203036 2.235296 -16.52227 -10.777092 7.946412 -12.7903805 -17.315794 -6.8900285 2.5430787 1.8458061 1.4791211 -0.97855055 11.31429 -1.1421932 -6.2975345 2.0635514 5.3243046 18.79455 -3.0694575 -1.980642 -13.135791 0.029070407 -1.3689934 -6.175296 -1.8529674 5.0295997 -4.587574 1.350954 -3.4906483 -5.0542874 -7.0786824 16.347515 8.966222 3.4391832 3.0679789 -4.5291305 15.530715 8.482428 -21.625954 -1.4147182 0.96254516 -10.182625 -5.716328 -9.473308 -0.51781493 -0.9460922 -8.573407 9.761797 0.82252055 12.049012 -6.8340254 -0.9926969 5.1765723 7.4496803 4.3007426 29.267117 1.4635614 -4.1508074 -14.545038 -3.3833067 -5.676428 -6.5857677 -10.638034 -6.5217566 3.4460437 11.76388 -17.94708 -11.345196 -6.808944 16.332989 -2.8697057 13.874778 -6.1915097 24.517006 -6.1244802 -1.9286152 -25.008297 -1.6936917 5.1088405 6.4794583 10.370018	3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-23,24-bisnorchol-4-en-22-oic acid. It derives from a 3-oxo-23,24-bisnorchol-4-en-22-oic acid. It is a conjugate acid of a 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-).
70698012	0.61953336 13.18962 0.5152993 -3.9656696 -0.108264565 -19.05549 -5.9906073 1.3333975 6.285648 4.294261 6.170344 -7.6924987 -5.1135035 14.49512 6.371861 -1.3474891 9.276084 -2.6151395 -24.46466 11.192621 -6.0681305 -14.242757 -9.724908 -7.677324 -7.5975585 1.5307368 -0.08554722 13.122609 -0.25522768 -5.4481125 2.8162038 -2.1491642 5.9208364 8.357154 12.210732 1.5755029 -0.8500764 9.242448 -1.7509836 -3.3171477 -10.269859 5.369876 3.3055203 -4.750535 -0.79061615 -4.720776 6.013285 -0.89036566 -1.7746432 14.932704 9.962855 -2.9068897 8.025992 2.089581 6.554484 4.2895412 -7.9023643 3.208021 -5.6387944 -0.86905223 1.9070288 -5.6263313 -4.251744 8.684202 -3.2225957 -1.0856678 2.5844767 4.9147496 -1.7317407 -2.7979033 -0.5546188 3.4651816 -4.902441 4.3698215 2.325221 -5.778371 -14.969112 17.288603 5.856944 8.256683 -3.7164583 -7.584368 -0.53411466 1.7163768 1.0656993 -5.000118 5.697517 -2.8598478 14.392479 -7.5468707 0.0007201909 -6.3239408 -2.9821072 1.3275459 -2.0766196 -0.18100539 5.2947364 3.1308193 -5.3801084 -2.0047746 4.7931857 -7.735587 -14.885535 -1.8084052 13.043334 5.7575192 -0.99339706 -5.5595427 1.9661797 4.3204374 -7.2013535 0.59579897 1.8338398 -3.6840537 19.405142 -9.766458 -1.1106563 0.7961068 8.7739935 9.936448 7.7253823 2.8022869 -13.427382 -4.1070814 12.085982 -20.704107 13.4257 9.505976 -9.422397 7.614721 1.1365235 3.1351132 -13.9497595 8.860766 23.098585 9.412186 4.130216 -4.653725 10.520252 14.34017 -6.0545406 0.21874233 2.0241966 5.5152864 19.954191 -9.937863 -8.00835 11.0207815 -13.019627 2.6765301 13.488766 -1.6294206 -17.029152 4.174312 -3.5221412 5.637417 15.143098 5.927149 10.467776 -10.521792 -11.917605 1.075277 -7.126909 -4.5710216 6.5872364 -2.6946125 29.1821 8.413307 -9.833409 -5.2355514 4.0793037 7.755731 10.187918 -4.7925944 -1.6767037 -1.585699 9.824335 6.0595775 -6.6383824 3.5876985 -4.0520244 0.22816303 -16.487022 -2.4677691 4.5495887 -2.2124016 -2.372252 -2.837923 0.34816223 -1.6121085 8.478298 2.2106457 1.6381176 3.1114755 -4.0110784 2.587152 6.907521 -0.9330181 0.63629466 1.7203192 2.4591517 -9.601398 5.27454 12.473885 6.985297 0.29679903 -1.8666877 -1.401827 5.556434 7.731749 0.81152475 2.4721289 -5.002261 -6.2616916 -0.32736427 6.776962 -1.1757165 2.4767964 2.7901053 -5.9455786 2.7742438 -11.394905 -5.2117567 4.0871615 -6.9306383 -8.793491 -1.445407 -0.3334972 5.6185966 -0.78871346 4.6142635 7.8353896 6.5230374 0.5497325 -5.557866 -0.47997648 3.8057053 1.2697594 -9.452772 -7.2922964 -3.0650783 -9.056857 -8.095561 -0.19666184 5.794289 -2.189916 1.9085163 -4.0224433 -4.04541 -1.8906044 3.5341046 8.721763 -1.4770662 4.454405 0.81479865 5.649436 3.8584902 -14.471045 -3.6582417 -1.3001575 -8.353843 -6.650178 -2.375501 2.2756138 -5.5889187 -4.8838677 3.3405447 2.2252235 5.26732 2.259065 4.121184 -1.7637614 -0.31933534 9.722776 18.569025 6.7745223 3.5364876 1.1564592 3.190481 3.3859258 -10.019044 -11.42233 -5.4531817 8.278578 9.215736 -11.271251 -3.4840302 -4.5978913 15.458247 4.1471553 1.9760926 -3.8794308 21.563883 -0.98443794 3.9781106 -15.302201 2.6478221 -5.9922023 6.9327946 8.940997	Hydrangenol 4'-O-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of dihydroisocoumarins, a member of phenols and a disaccharide derivative. It derives from a hydrangenol.
62019	0.41874728 1.5319567 -0.841272 -0.9968227 -2.8522916 -1.5257568 -1.9010456 -0.18475522 -0.4275406 0.24639466 4.2179 -1.4879882 -1.654223 0.23694614 -0.256219 -0.6887306 3.5362775 -0.13146442 -5.48381 2.9120102 -3.885399 -4.272601 -2.5351703 -0.9960106 -3.1603324 1.2251469 -0.88105285 4.708191 0.30921075 -3.8227816 -0.013161764 -2.450636 0.9543618 4.353891 3.738634 0.9892816 1.4100782 1.2310294 0.16353063 0.45079708 -2.5019293 -0.17510934 2.8434563 -2.5138423 -2.1516469 -0.72402734 0.62668055 -1.9947102 0.208645 1.3699332 1.9015898 -1.0670792 3.0882788 -0.11275498 1.9446657 4.4760795 -1.514189 0.74704725 -2.3181977 -0.23896405 1.1716691 -1.2364854 2.1217117 5.7592983 -2.755722 0.5522181 2.5052311 2.3233206 0.29031256 -0.050137285 -1.7583445 2.9143896 -3.2136726 -0.7600278 0.40008116 -0.7690378 0.5441557 2.4081364 2.4523406 3.7701023 -2.8962016 -0.1402514 0.19063008 3.8685338 1.7969762 -4.465061 1.1594104 -0.26298183 5.3802824 -0.9537428 0.51278406 -0.69863075 -1.0043614 1.2572362 -2.319753 4.2109785 -1.1732024 0.94305354 -1.3400586 -0.6817922 3.6382003 -2.7913651 -2.205704 -0.754143 1.5960165 0.90387815 -0.88910437 -0.5611866 -3.0961785 4.2789474 -1.2689289 -0.83519566 -0.5702392 -1.0151029 2.1096985 -2.2246242 -0.38642344 1.0833975 1.7713313 2.648448 -0.2454459 -0.118588194 -1.6364032 0.4447117 1.3297168 -4.5868425 5.634326 2.5404952 -0.49919114 2.449932 2.410867 -0.89346945 -6.0507355 5.689294 4.8920827 0.9521929 1.520224 1.1610835 4.730547 1.3260304 0.24196926 -0.53010094 0.42785296 1.4331886 2.5117824 -4.1789517 -3.7315278 5.6570206 -1.9911968 -1.1712737 -0.8169346 -0.52528393 -1.8241976 0.5935281 0.87047625 -0.8442949 3.7644818 1.6077046 1.0040699 -2.054068 -2.8820782 -0.23451594 -3.3485734 -1.9892384 -2.4470084 -2.803024 8.4877205 3.134505 -5.2450643 -0.40562916 -0.5811898 2.4543116 1.0203031 0.03131506 -0.20161113 -2.8788002 0.81785464 2.2222745 -1.8612953 -2.3591533 0.47539097 0.48655182 -3.056433 0.61027706 1.7990052 0.9920432 -4.5658855 2.7828407 1.063036 1.6417457 4.4592834 2.538665 0.40819907 -1.5506088 1.6496719 -0.8443981 2.7327409 -1.933367 0.7775195 0.9531908 1.1826955 -0.3290066 1.6302167 3.6091645 -0.1125581 0.6640607 1.8771193 0.0811052 0.48132607 1.7892569 -0.07231368 -0.13117483 0.54949194 -2.1317885 2.4124763 0.48716518 -1.325753 -0.62493354 -0.9338966 2.692907 3.6544046 -2.4896674 -1.3814073 -0.28981698 -3.1256177 -0.74442667 -1.6674267 -2.0779514 -0.40285236 2.9461057 1.1985066 1.5210412 0.51789206 -0.19673571 1.917538 0.24986117 2.2965333 1.4445685 -3.1419823 -0.5404177 0.43686295 -0.9597651 -2.7090623 1.5593253 -2.0877545 -2.5106418 1.3774103 1.5701733 -5.5896792 -3.0123518 2.6357818 1.8997828 1.5197806 1.2533066 -0.8916378 0.7693827 2.3903816 -0.8298153 1.2081176 -0.6383125 -1.7597688 1.6671654 -1.064988 -0.49528083 -1.0247879 -2.108504 0.50956655 -0.18589558 3.678581 -0.70214015 0.344218 -2.5374143 0.20450893 2.197912 5.1763077 -2.7827203 -0.9963589 1.1637625 -3.6038804 -0.88526505 -4.541364 -0.8437232 -0.8261934 2.5055149 1.1812475 -0.0662722 -4.073523 0.57927155 1.9020258 0.9248682 3.653335 -0.9720554 4.4032955 -3.6825879 0.12917145 -3.5662713 0.72835135 0.5269041 0.5950967 0.24129239	R-29148 is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by two methyl groups, dichloroacetyl group and a methyl group at positions 2, 3 and 5, respectively. It is a herbicide safener. It has a role as a herbicide safener. It is a member of oxazolidines, a tertiary carboxamide and an organochlorine compound.
6437358	6.807971 11.725178 -4.3891616 -4.3485756 -8.294656 -12.266619 -14.308215 1.4824758 0.1260905 12.316918 12.227305 -8.25271 1.2913809 18.105894 5.264268 -5.766118 12.61079 -1.7576606 -25.589993 9.301777 -5.9253235 -16.745737 -11.002096 -3.9808996 -14.989968 2.3376489 4.222472 21.462614 -1.2898993 -10.833531 4.0842 -3.1383739 1.8306049 12.128894 20.91433 2.9867034 1.7504191 5.6267076 -2.9985929 -4.5106897 -2.5660558 7.015731 5.341439 -7.1776695 -1.104376 -7.8558574 4.159377 -5.1611614 0.7849031 9.157186 13.17189 -5.5148296 10.478945 3.1438708 6.206209 5.005485 -4.829345 1.0368497 -3.981916 -3.0391245 7.864072 -8.352497 -3.1036372 17.753365 -5.6686354 -2.033829 8.040541 10.536823 5.93066 -8.6418495 -0.042467922 5.4293256 -13.172959 -0.15984938 1.2553593 -3.6188533 -13.679827 17.215921 7.026571 11.656194 -8.579204 -2.6030076 4.8573627 10.434986 2.9720378 -8.31101 2.657529 -7.6271996 17.521954 -8.39269 -0.59559315 -1.8847764 2.2354918 2.1648135 -5.290604 4.9976544 1.6637619 2.6522284 -2.2019794 -5.579308 4.3655763 -12.397608 -12.527379 -4.321216 11.24421 7.7748027 -2.6129174 -7.3488555 -1.9772921 4.4136143 -6.3328137 -1.2235631 -5.803052 -5.8369474 13.602328 -8.508136 -3.230792 4.9968514 11.949361 11.198985 9.370213 -0.47260535 -3.3329754 -2.6971424 13.520405 -23.62296 20.788408 8.06169 -9.074465 11.9709215 6.200905 4.382733 -16.555168 11.118647 20.190317 1.2294767 3.4168472 2.564916 11.380203 15.8426695 -2.2330713 -4.018359 -2.217119 8.104164 11.889392 -14.104016 -7.2801747 10.639949 -13.026164 -3.193083 1.1278372 -1.6605927 -19.804285 6.0746384 4.333835 -5.254321 10.387227 8.818049 10.201008 -11.287655 -15.4960165 3.4942942 -5.5027475 -8.6396055 2.5528762 -0.9692143 19.855335 14.851305 -12.981073 -5.6597285 0.49002582 12.657297 4.7101345 2.0196528 -5.8119383 -2.9144769 8.290986 11.820221 -1.2399645 2.847714 -0.581501 1.2506732 -13.3317585 -1.669007 4.8235965 -2.4918208 -7.9513936 1.1155751 3.8540726 1.3349252 7.3892684 6.090657 1.5729882 -2.0237277 4.8140593 3.2020497 9.608679 -2.8707633 5.035052 6.93275 4.762133 -1.7547402 2.7518702 13.816099 3.678013 1.5345631 3.467744 -8.252359 7.78593 2.0697813 3.5503888 1.5804633 0.12005204 -6.9278884 0.89726406 5.517798 3.0244195 -0.46667492 -0.19376382 -5.024353 2.7601268 -10.49998 -7.280962 2.0982246 -9.682963 -3.7714827 -3.2639277 -1.3781387 0.8787691 3.946234 5.7920527 6.3820057 7.551501 -2.4697738 0.8412445 -1.7699132 4.3329015 -0.59393656 -7.4909067 -12.954586 -5.2243447 -6.9049764 -8.814598 -0.97926337 2.2080357 0.21179067 -0.63277894 -0.61026 -8.730951 -7.3252926 7.0865173 6.8880296 0.2747946 4.9788303 2.9424598 4.600476 8.352755 -8.746282 -4.57622 -1.881724 -7.407024 -3.4160671 -7.3413167 1.4518331 -9.523441 0.5565051 3.3458977 -1.4651127 6.1543674 3.6101315 -1.3296103 -5.356814 -0.6345061 2.7205377 12.210603 1.2785144 4.6608253 4.0119586 1.0281607 0.40617472 -16.54941 1.5781097 -3.2517407 11.438393 7.261203 -7.751282 -12.393423 -1.2148138 12.701876 6.42512 1.7072325 -2.4358497 19.343504 -3.9486227 -3.3695223 -19.208765 2.640878 -3.4361658 -0.19213274 9.449261	Rhizoxin is an macrolide antibiotic isolated from the pathogenic plant fungus Rhizopus microsporus. It also exhibits antitumour and antimitotic activity. It has a role as an antineoplastic agent, a metabolite and an antimitotic. It is a macrolide antibiotic, an epoxide and a member of 1,3-oxazoles.
70698100	2.4205177 4.220388 -1.7479496 -2.548412 -3.6648018 -4.6211205 -4.301525 0.36653793 0.04011953 6.1764565 0.68758434 -2.4450529 -1.036948 6.409262 0.6161001 1.2059467 6.294194 -1.519455 -5.492622 5.9160967 -4.784341 -6.494443 -6.813008 -4.1837826 -4.51962 0.65772843 0.9800544 8.59139 -0.31139565 -2.7681053 0.70682037 -0.20485532 -0.37848565 3.1188192 7.196143 0.3027315 -0.7632743 4.648317 -2.2686348 1.478239 -4.6596875 2.6029072 5.9843297 0.43990076 0.44695264 -2.8045626 1.8233383 -1.3102582 -2.6368337 4.9663 5.513342 -2.9146674 3.1239858 -0.2624994 3.5154605 2.4138064 -1.1921841 3.2767854 -0.93767154 0.6562178 1.5561035 -4.1862926 -1.7660171 6.3225636 -1.8646885 1.9335475 1.0245622 2.4023001 2.5356717 -1.3984244 -0.10407545 4.357568 -3.181736 -1.2873423 0.9059587 -4.7611113 -4.582778 5.5340347 2.6085796 3.078259 -4.784386 -2.3339458 0.5928872 3.8096097 3.3990827 -5.3152795 3.1326845 -1.7624781 8.6079855 -2.7669747 1.3118436 0.3045855 -0.59437376 3.1533275 -2.376377 1.306089 -0.44260353 -1.5029919 -2.6523368 -1.2372254 3.5801878 -5.133784 -7.827272 -1.4556249 3.5021572 0.54074186 -4.7078166 -3.0835533 -3.164284 4.364873 -2.2033007 -0.26358032 1.3376209 0.67714906 4.3244104 -5.210827 0.6114551 1.2847743 4.4089665 4.40765 1.0569087 1.2536929 -3.1354113 -2.2027044 3.7151346 -6.2845263 6.9857492 3.4760497 -3.384256 4.280394 4.118734 2.4812863 -9.091434 4.1341543 8.14828 2.4816003 3.410867 1.978656 8.207264 4.9138985 -3.7062933 0.017612524 -0.67867976 3.5837836 2.5760078 -5.546847 -2.55442 5.0502906 -5.142116 2.712524 -1.3955785 -0.9929214 -5.1178927 1.9260566 3.3423705 -1.1062164 6.221186 4.2587337 4.1388354 -2.4210947 -6.5339546 0.9941757 -3.2249625 -2.9256234 -4.3650975 -3.6853175 6.317723 1.465925 -3.571725 -0.2347973 -0.9682071 1.1988412 3.010558 0.62403744 -1.8528584 -1.2522477 2.3728828 5.7239914 -0.40967518 1.6234875 1.3147526 2.266477 -3.95104 -0.6472025 3.9805014 -2.836019 -2.8778903 -0.7008234 1.4328074 2.133982 5.075994 3.7849681 3.049561 -1.5311712 -1.1894976 0.85079247 4.4089985 0.27977496 1.6532977 2.3734286 0.2122606 -1.7843761 3.4660923 5.550074 1.7364808 1.4417177 2.419715 -0.74498093 1.869502 5.2587066 0.9409845 0.85466456 -1.5185444 -2.889914 2.202166 1.5513186 -1.3566675 -3.2452862 1.9778304 -1.4794225 1.2435874 0.40857005 -3.2149174 2.8288343 -2.9095383 -2.1017566 -3.089281 1.950888 -2.3246326 1.6568271 -0.53485656 -0.47769436 3.0913885 -2.1753268 1.4805022 1.654128 1.7222172 0.6174103 -1.254365 -3.8985696 -2.5714252 -2.2113404 -2.1391325 0.8448241 -1.9525357 -2.2875257 0.08635923 2.0707474 -1.3169572 -3.1683207 3.4380794 1.9984989 -0.45651776 2.8608527 1.1536201 3.1041558 4.6418 -4.8521547 0.6993808 0.8402551 -5.167126 -0.84667486 -3.6621692 -3.1870039 -5.6414204 -1.9581015 1.7217966 -1.3745277 2.4523354 -0.7412735 -3.2893848 0.34576827 -1.356256 2.680941 4.2007804 -2.2999995 -1.6330267 -1.9765743 -1.7220006 -2.8059328 -6.449953 -1.4778861 0.3778793 0.9869986 0.082839966 -6.7087893 -5.56806 -2.0917115 4.4287295 2.6341894 0.52260995 -2.83331 7.49875 -0.31105912 -1.5856448 -7.6709476 2.2110136 -2.4875815 1.0060376 5.5848308	14-hydroxy-6,12-muuroloadien-15-oic acid is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a carbobicyclic compound, a hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a member of octahydronaphthalenes.
129011051	-6.062414 7.66143 0.48030457 -2.7937334 0.93460095 -22.009892 1.6310276 0.4229803 7.767041 7.659111 7.0442495 -4.482929 -9.779146 11.200155 7.692602 -3.5875924 10.355371 -9.663107 -33.305817 14.225103 -10.732922 -21.022474 -11.286268 -6.3230615 -13.654564 2.716703 2.5034642 12.583605 0.5110759 -10.635166 3.9674969 -4.458234 0.7505185 14.514095 25.939154 6.3574758 -6.1488614 17.37591 0.16765451 3.0306005 -11.251819 1.811668 -2.7074504 -1.6102723 -5.6201115 -4.5916243 0.44411647 3.4972758 0.4195218 26.787075 12.585991 -3.9409165 16.232529 0.54103905 20.262636 2.3227367 -7.3003654 11.126744 -7.9236093 -0.8591344 4.330707 -8.175552 1.7140868 12.5281315 -8.321984 2.7320447 7.1964636 8.202589 5.486426 -12.314865 0.24677601 5.558667 -18.722067 7.9312067 -3.1881065 -6.8602653 -25.323475 15.174142 1.6298935 10.959919 -21.232052 -8.862476 -4.1291156 7.242688 8.463831 -6.1345954 3.942366 -1.3134731 13.492231 -5.343077 -5.8565736 5.1359253 2.7907257 6.770074 -5.6349373 -4.940984 8.6361 0.58218807 5.9488826 -3.4023478 14.468007 -4.073866 -15.210346 -1.9611753 8.506998 7.036811 -2.222499 -7.029172 1.7352626 8.909759 -15.121006 6.261285 -3.8456917 -2.1570709 15.02485 -10.385911 -2.6912057 9.61669 12.536883 9.313375 14.668062 5.7027273 -10.615061 -6.587406 11.958688 -32.064896 27.338804 7.940955 -17.18345 10.039702 4.87461 1.0118471 -19.26001 25.621824 23.138525 3.9509006 5.27766 -6.059625 21.436483 19.850403 -7.5212245 -1.9961584 -0.3452735 7.2626967 25.483196 -11.908335 -10.0244465 24.30052 -19.066435 -0.25101995 10.678477 5.424939 -12.323642 7.635339 -1.9557179 5.376173 21.648693 10.708417 27.02064 -9.676212 -27.185326 4.8089695 -11.26646 0.40320453 12.088277 -2.2733843 30.805334 17.804491 -18.588367 -1.8009374 12.776022 19.316795 5.7377286 0.2298621 -4.091624 -3.5524333 17.831337 15.261489 -7.899801 -9.935762 -10.441895 1.6560013 -12.238041 0.4227866 1.7569406 -5.950597 -3.4517133 -7.2973776 6.085585 0.7383655 8.602246 9.541718 5.7559924 7.075784 2.1555486 5.469808 4.5123854 0.6639911 6.2301836 4.475914 -3.7472749 -2.9711425 9.774967 20.46121 5.9630065 -0.6625163 -2.2251797 4.4024215 0.92301786 7.531502 -1.5841417 -5.3022766 -4.8284106 -10.545598 -6.323992 7.874187 0.3939791 -0.22069135 5.2861667 -7.0139213 -3.3480737 3.902386 -3.9330385 11.606787 -9.319182 -7.8961196 -12.876165 4.1943283 0.90324914 7.6437106 -1.8649912 3.7589886 -0.52823794 -1.2940859 -2.7021258 1.6679896 12.443427 -4.76748 -18.934525 -7.287314 -4.498049 0.18715674 1.4932822 -6.713323 10.045706 4.8338585 3.059625 -8.587146 -4.995758 -1.8212106 6.1425686 2.9229605 -3.698046 9.19115 6.7422576 6.173009 4.9623365 -18.688688 -5.470697 6.3660946 -9.186405 -6.0961933 -2.4602053 -7.881345 3.4636705 -4.0150514 8.9862995 6.5539265 16.030725 -0.89609 -0.72931206 -5.449937 4.6633077 0.70687723 13.508231 13.573586 -1.2422075 -5.536348 13.001851 7.567145 -9.039415 -3.1807234 0.0027173162 6.077198 13.082599 -8.21071 -5.101718 -5.7334833 15.680233 5.8664455 7.471777 -8.3334255 19.851147 -4.3441334 2.8945968 -16.987803 -4.50394 -4.106719 7.73129 5.653818	Alpha-D-Rhap2Me4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside that consists of an N-formyl-2-O-methyl-alpha-D-perosamine residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a methyl ester, a glycoside and a trisaccharide derivative.
9839084	3.813138 4.3626947 1.1107563 -6.0602727 -0.5960376 -4.7750015 -3.4906945 4.661458 -6.2857013 4.7195644 7.1693044 -6.6299615 3.8549309 -1.3173368 -0.28908464 -5.358992 2.9319022 4.009548 -9.290081 1.4012527 -2.9294717 -4.3963614 -0.41823304 -10.131729 -3.3321548 4.7055755 3.5872955 8.875699 -5.4192343 -6.3441696 -1.0834851 -3.7799644 -0.8096247 5.652016 7.683746 5.9266114 -1.4799439 8.978154 0.43875772 6.3675466 -0.66272485 -5.025017 -0.023605913 -1.7727745 -7.739464 2.3105717 -1.6887982 1.6114774 -1.8931386 2.9470575 5.8130274 3.858462 3.757016 5.5561543 1.7368969 -4.2818985 -0.74375683 -0.7312675 1.7988827 -3.1375434 -0.12886791 -7.063207 0.17130573 9.242199 2.5598044 1.0883943 1.0410708 -0.21725583 4.679623 -4.0758066 3.295655 -0.2893593 -5.19478 2.539489 -2.0517948 -0.43392476 -3.5439072 5.0708585 2.3276222 3.0648904 -4.7694993 -1.7394302 0.18284535 7.582591 1.8640013 -1.0246729 -1.7076705 1.1613239 8.546833 -4.5965676 2.2847977 5.2343655 5.4918017 0.41495663 -0.38752937 -0.5112964 0.57855535 -0.9924398 1.3294628 3.8550234 3.5604556 1.6262612 -4.870857 -1.6188194 -6.208175 5.1855197 -0.3097455 0.006083593 3.2320316 5.941692 -3.2952855 2.63962 -8.633728 -3.3665857 -0.33063337 -0.35644132 -2.3710003 5.597815 4.1000514 8.465637 9.225667 0.85159206 -0.67827606 -0.6364022 4.1976957 -12.240144 6.6343646 8.450799 -0.87606466 5.6811934 8.44924 -5.2912207 -4.5444593 3.4612803 5.9677196 -2.9670312 2.7151756 1.3719714 12.226634 2.405326 -3.5116801 1.2437025 1.0903246 4.706393 8.011882 -13.834055 -5.089643 7.656363 -5.8485284 0.20245096 0.034878448 -0.96940434 -7.048709 2.4548535 -1.5035062 0.65338266 2.967507 7.876908 12.309658 -1.6770526 -10.466475 4.189724 -2.0351107 -5.401916 6.741671 -0.51906055 4.5730658 9.320028 -4.3579226 4.693296 1.6981499 8.01362 -0.6516266 2.8436923 -2.4593453 1.0572166 11.163393 4.050676 -7.8023915 -7.6729727 3.2618346 -0.14118189 -6.1022305 0.72811526 6.0338244 3.5934057 -4.596341 0.20750768 1.8627158 6.302681 3.2765446 10.248602 0.095737144 -1.8757333 0.9969342 3.1493733 4.8821783 4.176992 5.0609026 1.5260805 -3.7095146 0.32392427 2.1343572 2.4293144 0.006063573 -5.754167 1.7319694 -1.4779701 2.4282973 -0.22816129 -2.7536082 1.8807178 5.669153 -7.583047 4.1768155 -3.1240826 -4.153221 -4.548991 6.653446 -2.42809 -2.3936243 7.911496 -6.173721 4.478064 -13.189467 3.7157815 -4.392056 1.3589506 -4.390849 5.0256844 1.6173215 1.991871 -3.2152286 -4.218592 0.6554458 -0.15809482 7.0074806 -2.1517763 -4.438196 -2.9972036 -2.2717636 -1.7561594 1.3123646 -2.050851 0.9636976 2.5363913 0.39699125 -0.58609575 -3.8848672 6.274671 6.1837263 0.24035786 -1.5427377 1.2622948 0.99562365 -3.5194607 7.322474 -3.8352234 -5.901284 -5.3964963 2.5421815 -6.3442993 -2.2290325 -3.240324 2.02476 2.058752 4.357433 -4.408615 6.0609975 -2.9872634 -4.5102124 -2.6820583 2.876876 3.2726357 -1.0684388 8.56854 -2.7680564 -0.40512976 4.132222 -3.68622 -7.06525 3.3770354 -2.1218438 -1.083435 5.5810437 3.79028 1.7400181 -1.3161522 6.014649 5.354816 6.9856997 1.81005 3.403926 -0.062040713 1.7706122 -4.1155086 3.5080264 0.7349235 4.2678847 4.5433044	9-oxo-ODE is an oxooctadecadienoic acid that consists of (10E,12Z)-octadecadienoic acid with the oxo substituent located at position 9. It has a role as a metabolite. It is an oxooctadecadienoic acid and an enone. It derives from a 9-HODE. It is a conjugate acid of a 9-oxo-ODE(1-).
71346720	-1.593496 3.3403378 -2.439923 -2.8109634 2.9908686 -7.016017 -4.0241876 4.1364427 -3.0877495 3.050086 4.1295385 -5.6885757 0.3882189 1.5312294 2.454174 -4.1424484 0.44886202 0.051464353 -8.088333 3.1425393 -5.2198515 -2.8005788 -0.8863132 -5.8049383 0.46472245 0.7174727 0.8641053 4.261671 -4.5173907 -4.5541058 -2.2038593 -1.5556884 1.4377779 5.8057084 0.20261347 5.0611296 -0.028515276 4.9386735 0.3015312 1.753649 -2.2143395 0.7239571 1.9848471 -0.12079319 -6.2723155 -0.75759995 4.589639 -1.6404454 -2.6623805 4.669189 3.700863 2.6382349 3.5973904 3.4560452 -0.90071046 -0.118589334 -2.0587966 -1.7601002 -2.607742 -2.7456734 1.9180936 -1.23069 1.7043775 0.8343948 -3.553006 1.486815 1.244389 1.4343069 0.040201843 2.002126 2.453598 0.75424737 -2.1078963 1.2406574 -1.8991654 -1.9298062 -4.0707097 4.194742 5.347066 5.917914 0.24086517 -4.4019265 -0.8653724 2.5486586 -0.48219547 -1.255549 -1.9411688 2.0889573 5.6625595 -1.6919122 -0.924782 -2.2485077 -0.7755753 2.7237053 0.45098642 0.51192296 3.2189052 -3.0227637 -3.9643452 1.9176002 -2.9529572 0.08568555 -5.066304 -0.17995843 0.7130173 0.63129187 -0.90638775 -2.9689617 2.1769893 3.1175177 -7.006856 -1.0864843 -2.9740605 -2.5427468 3.3874629 -0.682299 3.658759 2.312962 -1.144812 7.5654817 3.1171362 -1.2814459 -4.7741513 -3.1215084 4.5693183 -3.3901432 5.591978 3.2974706 -0.06003058 3.2515278 5.7116394 -0.73731494 -3.1326196 3.1013198 3.6910453 -0.2649294 0.11104195 -2.4058115 4.916397 2.9245028 -1.7241247 -0.9681244 0.88831735 2.6337683 8.451233 -5.2330194 -3.7064095 4.840316 -5.160887 0.60147643 6.8724995 -4.308849 -4.019123 0.1257292 -2.4402215 0.61201066 4.4219327 1.4373796 3.9559722 -3.5731568 -2.9454598 -1.4597723 -4.95283 -1.3973582 4.8034134 -3.4616075 7.425419 3.5605865 -4.147094 -1.468269 1.819903 0.009594411 4.405528 -0.070091784 1.6565322 -0.8296545 7.09141 2.4933074 -4.6057186 -2.9715953 4.6906567 0.67998326 -3.7037868 -0.19698018 4.5360665 3.8870044 -3.2989678 0.9058143 1.1382631 1.6666138 7.0396094 2.2967286 0.96293944 -0.26275158 -3.6589606 -1.2278578 3.334906 1.4229003 0.46057525 -2.2438722 -3.1524196 -8.090125 2.795373 4.489141 0.5345709 0.9440298 1.5168002 -0.46874607 5.218839 3.8492088 -2.6070864 5.079485 1.1424364 0.34934735 4.19143 1.2926195 -2.9748423 0.36828145 0.03190313 -2.2881281 -0.59171474 -3.463088 -6.991701 1.5181352 -5.7435985 -0.7328219 2.0121524 1.0566976 0.8756729 0.34846058 0.1927889 6.6733136 -1.6884768 -1.6171894 -1.0929613 1.9329182 2.8260045 0.5058243 -0.6106578 -0.7435024 1.0191499 -1.9577674 -1.3756025 0.49650547 -1.3537021 -2.192972 4.662545 -2.228245 -3.0154176 1.9682058 3.0495982 3.5501292 2.047662 0.44586957 -4.230995 -0.63557434 3.6553926 -3.1316519 -0.46123573 -4.7037563 1.3164428 -3.8027601 -1.6196549 2.558906 -1.4746422 -1.8770714 0.57517684 1.7324647 1.4472597 2.2276087 -0.19885388 0.095277645 2.6131794 5.4584603 6.595523 -1.5550728 0.6862918 0.669025 1.7731748 -1.0718179 -5.0188446 -3.709515 -0.43549398 3.7883632 5.2146025 -3.0989285 4.019296 -0.22578721 4.7283516 -0.6533754 6.282669 -1.799559 4.7870455 -1.6319146 0.33516932 -4.028074 1.330199 1.0455108 3.140293 2.6836774	4-{[(4-aminophenyl)sulfonyl]amino}butanoic acid is a sulfonamide consisting of butanoic acid with a 4-aminobenzenesulfonamido group at its 4-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid.
5318997	-5.6209283 8.334211 0.8602265 -3.6839566 -1.3960441 -23.883495 -4.924421 1.294037 9.957376 4.1798596 7.734925 -13.478509 -7.9854064 22.107141 12.008593 -2.5785139 11.092186 -8.125088 -34.883217 12.460543 -7.765431 -17.996918 -8.696008 -11.713621 -7.5711102 -0.34086344 0.12713364 16.043467 -1.1650621 -6.5334673 2.0236216 -0.43143216 7.940792 9.190419 17.021925 5.335897 -3.2288308 9.8605385 3.4371452 -3.56968 -7.443801 4.3162746 -3.8536198 -8.953335 0.53784466 -3.448632 7.4379587 -0.62314814 3.4774256 23.438135 12.295094 -3.9202743 12.022979 6.364412 12.220185 2.5692587 -9.442767 1.1327976 -7.090495 -3.9295237 0.8607455 -7.830445 -2.7810693 8.079798 -6.0534906 -0.05357027 4.4161253 4.451829 -0.57618517 -1.918291 4.197033 1.947238 -10.631518 5.6024094 -2.0089245 -8.526611 -20.644361 21.009764 8.2344265 8.232196 -7.94915 -10.9320545 -3.7216156 2.130787 5.5207605 -2.3176696 5.55982 -2.643528 15.783262 -7.4885163 -4.1786823 -7.6543202 1.8676894 0.926712 2.2055662 -2.3474324 9.634715 3.1263416 -2.0163212 -3.4267735 7.030968 -9.422519 -18.444986 -3.2885714 12.62892 7.8481784 0.37547356 -3.85032 5.0886455 2.5337389 -10.462285 3.5271137 -2.6911154 -3.6739633 18.47706 -13.7255535 -2.7528598 3.6658387 12.942814 14.347841 13.353713 3.3850813 -11.099103 -4.5599513 11.992337 -25.400517 18.826078 11.797681 -16.966148 9.476105 3.459867 4.5084906 -19.669804 14.859961 29.68201 9.604815 2.107859 -5.7371407 17.816755 21.298502 -12.066541 -2.720601 -0.6870166 9.489172 28.140947 -15.609719 -7.650166 12.065894 -17.879473 3.0064015 14.680093 -0.84424007 -24.714851 7.0527554 -3.9421437 7.112834 20.614864 9.567212 18.083889 -14.192513 -19.227327 3.680553 -7.8238482 -6.811218 14.850997 -4.5512795 31.773243 13.322276 -10.626284 -3.2380862 8.57096 13.980543 11.92721 -3.225211 -1.5714846 -0.846781 14.975784 11.529647 -7.4239745 0.9947238 -4.4825406 -0.27846926 -17.653574 -4.4908347 5.7192 -5.8584414 -4.8222246 -2.062098 1.9047842 -0.50829214 10.227444 4.342604 4.1777787 5.299611 -4.422899 4.629552 5.537404 -1.8155024 0.044765472 0.23464644 3.183585 -8.615064 7.289632 13.574297 2.9062462 -0.24048522 -4.4238453 -2.4615257 4.918854 7.3729925 -3.3551168 4.726004 -5.7534494 -4.3688254 1.0984418 8.18071 -0.5473286 6.0178227 3.0089931 -8.925869 0.4641414 -9.078735 -7.0488596 6.177421 -10.566653 -8.570299 1.5249305 -1.2441481 7.5891867 -2.691208 4.4817696 11.171528 4.5644083 -2.32077 -6.082098 -1.0100365 6.620127 -1.3118987 -12.078821 -8.038408 -2.7222276 -7.500327 -6.087588 -2.1230183 8.1215925 1.9067994 6.1413555 -5.5336814 -5.436585 0.57804865 2.88808 8.362864 0.017975211 4.941657 1.5515563 5.315266 3.8025844 -19.143103 -2.9643333 -3.4993165 -8.757565 -10.430341 -4.4887943 5.611565 -7.3452497 -0.47793224 4.5237966 4.828394 7.934018 4.6425376 4.8412476 -4.640959 0.87035614 12.871723 22.135168 10.054609 3.9795978 0.95061237 8.909273 2.99947 -12.282368 -8.441372 -7.53896 6.942059 13.078074 -12.167313 -0.74992085 -3.9805105 19.444132 6.0072355 4.3349433 -2.1533656 23.635408 -3.9484243 5.2281785 -15.998888 0.03123644 -3.9225457 7.962943 7.901967	Icariin is a member of the class of flavonols that is kaempferol which is substituted at position 8 by a 3-methylbut-2-en-1-yl group and in which the hydroxy groups at positions 3, 4', and 7 have been converted to the corresponding 6-deoxy-alpha-L-mannopyranoside, methyl ether, and beta-D-glucopyranoside, respectively. A phoshphodiesterase-5 inhibitor, it is obtained from several species of plants in the genus Epimedium and is thought to be the main active ingredient of the Chinese herbal medicine Herba Epimedii (yinyanghuo). It has a role as a bone density conservation agent, a phytoestrogen, an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor and an antioxidant. It is a glycosyloxyflavone and a member of flavonols.
6602428	0.67339224 8.865219 1.6311653 -2.2449882 -2.0972543 -9.366879 -1.4712907 2.8829725 0.05765161 2.5847561 5.3199067 -5.5638022 -1.5171163 2.086073 -0.3052195 -0.13069843 0.5165691 -0.31259352 -10.613115 4.9572396 -5.8859034 -6.770651 -4.3708396 -4.2112556 -5.033978 2.425144 1.5057613 4.5427523 -2.5321627 -5.106483 -0.2808591 -2.2411094 -0.54962504 3.8899558 5.64502 4.7505746 -0.96442896 4.944749 -2.8273702 2.2348218 -4.2300315 0.37223727 -1.980346 -2.9588811 -4.4648895 2.145646 1.4350502 1.8742759 -2.1020153 3.4297576 5.8475738 0.9591634 2.162528 2.3390589 4.9892926 -0.51271164 1.1212088 2.0536869 -2.6879032 -3.452595 0.20767483 -5.4598365 4.842893 6.537559 -1.5684702 0.59413123 2.881986 0.049776286 0.41483802 1.7442776 1.2800184 5.291616 -4.7473693 1.991976 -1.7122035 0.070678055 -4.4952517 2.4831247 0.45541164 2.9698837 -2.6195908 -3.7863505 -0.38036454 1.3378886 0.76711255 -3.711821 5.44769 3.3577538 6.683712 -0.6663693 -0.8684403 -2.7582893 1.3900702 0.881236 0.25166902 3.7963407 3.483006 -0.3417918 -0.4721762 0.78194815 5.2033587 2.0771267 -5.2885017 -4.3802733 -0.6390866 -3.8484879 -2.8326564 3.5401514 1.0207529 3.1723595 -2.4539149 -4.2366414 -2.9334025 -0.13867489 4.397522 -1.5324264 -3.0037751 1.3583636 2.7770655 3.3477182 3.1713295 2.3488345 -8.891374 0.3819892 1.4348105 -3.3852096 5.955004 7.673463 -2.1301386 3.2858722 3.6088557 3.1054819 -5.684666 4.308071 8.068098 -1.3036333 1.7471998 -0.063182816 9.808617 1.4393868 -2.1241224 -0.63158655 -0.5630627 4.1905284 8.103088 -8.4934025 -1.3708448 5.5924807 -2.9927602 1.9218938 3.1852856 1.0159479 -7.9518933 0.61122733 1.0957015 3.2180023 6.7365837 6.1318316 6.5861607 -2.2429447 -4.999508 0.87730664 -4.147324 -3.1851432 1.5253202 -1.4023404 9.257033 -0.10353258 -3.378209 1.6924809 1.255347 5.9534974 3.6274877 -2.7219112 -3.2887669 -0.11045764 9.520215 6.359588 -1.1638367 -4.786844 -2.0614612 -1.1957834 -5.4281826 1.7461139 3.3015676 0.3952943 1.7684683 -0.6492356 2.8561492 1.382754 2.7550995 6.033069 2.302958 -2.3312526 0.47233516 3.2945561 3.7768574 1.2190847 -2.6447444 -1.5647823 -3.046291 0.6165597 4.7312546 2.9358835 4.2183614 0.5038491 -0.704035 1.1822268 3.2777772 3.3234396 4.2027154 -1.0602767 -0.92363685 0.3644515 -0.5410808 2.3255837 -3.008801 2.2638495 6.766143 -1.5240765 -2.8718848 0.4522909 -0.331098 3.9436476 -5.502109 -2.0082128 -2.9394069 3.0366812 -3.4218476 2.563733 0.9290777 3.1324675 -2.6306825 0.8004841 1.3433565 -3.6478465 3.073265 -1.4523686 -3.9044666 -3.1030107 -0.06669739 0.27643543 0.7335111 -1.663516 6.6500244 -0.14007129 -3.6622999 -1.2909595 -0.046986453 1.6223407 4.250029 1.5619491 -0.12089521 2.872597 0.37301236 -0.5275499 0.93150777 -4.4174895 -1.2369037 2.673555 0.8715729 -3.8699872 0.17157036 -1.2695259 2.0811884 -0.07748607 3.4443207 -0.86618304 3.2735884 -5.509398 1.2487874 1.0545205 -1.6735069 -2.908344 7.8127193 7.674148 -1.9406909 -6.6014338 0.4972364 1.0920013 1.0838847 -0.542135 -1.5341293 0.7042451 6.169598 -3.0988264 -1.1449354 0.45190948 4.5399146 1.2435511 3.5976312 -2.560293 5.879771 -5.515942 -0.5961957 -5.3205075 -3.300269 1.8798047 4.7934875 3.9061596	Keto-L-tagatose 6-phosphate is the open chain form of L-tagatose 6-phosphate It is a conjugate acid of a keto-L-tagatose 6-phosphate(2-). It is an enantiomer of a keto-D-tagatose 6-phosphate.
75905628	-3.2185879 15.9330225 0.52430654 -1.6137722 -0.9960238 -26.590073 -7.957563 2.2039988 7.0877304 5.0852284 4.492555 -14.375013 -11.680874 12.998536 1.3204763 -0.647974 3.0779676 -6.718588 -32.921738 13.436917 -11.305748 -16.190413 -10.976013 -7.504998 -9.89061 6.7819324 -0.2531928 8.537341 -0.15132588 -12.529738 4.017708 -3.9890547 2.249547 12.058239 19.896399 1.7282954 -6.337997 9.640614 -2.059007 -0.3861122 -12.2702465 3.157567 -2.5753598 -0.61871326 -8.462214 -0.52825654 -0.48530385 7.924553 -3.6139987 19.610708 10.452099 -1.2087882 7.9842134 1.844835 11.902555 1.3173269 -1.262847 7.084213 -6.2026134 -5.7858143 2.8031673 -10.634801 7.482228 8.915456 -7.81309 -1.6304066 6.4380107 6.979915 -4.4360185 -4.2453046 3.0180602 10.265364 -12.673014 2.8748453 -3.922258 -3.950159 -14.695966 12.952331 2.0285292 7.005425 -10.011968 -11.191311 -2.1102502 5.8779263 4.789949 -6.382239 11.726516 6.235798 13.584694 -5.401681 -2.23247 -8.501362 -0.5904156 3.2777758 -1.1755756 1.0190766 5.02927 2.6022642 -3.8737206 -0.92942727 10.1797905 0.3596472 -15.13996 -3.390188 11.656298 -2.029357 -0.21840596 7.4761558 0.13611113 5.5087566 -7.8738275 -2.387992 -2.255198 -3.9192677 19.160448 -9.735794 -3.8200336 5.640788 12.392753 10.781119 10.065184 1.7179661 -19.933962 -1.9265726 7.2098746 -15.74567 20.357866 13.974562 -13.016829 9.375008 4.6023726 6.733033 -14.254917 14.833784 27.073189 -0.16003421 3.7705536 -2.3057353 18.332087 11.387014 -5.8209443 -2.7210634 5.0437045 7.4225163 25.78512 -8.323675 -8.189431 19.002132 -13.237368 2.6332233 12.27538 1.5434854 -16.730906 4.1950154 -0.16606756 8.238527 20.695227 11.678201 18.043858 -9.390176 -14.113289 -2.6466722 -12.098343 -5.20317 6.0352097 -4.3128977 33.155243 5.365225 -5.9297047 1.1036371 5.380495 8.474347 10.905511 -6.9915104 -2.3360662 1.2321744 16.992062 11.883987 -3.273321 -4.8032565 -10.151092 -0.9662756 -11.799014 -1.4784744 7.222815 -3.5539198 3.4206967 -8.59085 8.295843 -1.0613911 11.74295 4.815684 2.634445 2.8809073 -1.2511868 10.020418 2.3947737 0.82563794 0.7006811 -1.68939 0.7288922 -2.6340067 7.800676 11.101207 10.609886 0.3835911 -2.317156 -3.7609415 4.989711 4.9580226 7.1282 0.73372203 -5.3515673 4.4156065 -4.2683487 11.937713 -1.3938286 4.8644185 5.6610737 -8.883052 -2.3899996 -11.164488 -0.8765576 9.590704 -10.803346 -9.920164 -11.405491 -1.2470448 0.32964465 4.567183 1.4162029 6.5429206 1.529316 4.635185 -0.6631483 -3.2098083 11.677139 1.3689337 -10.802364 -7.6776557 -2.0020306 -7.0475054 -3.5075195 -1.618223 10.984191 2.0521703 -0.5855645 -7.781487 -3.2695951 -0.10021515 8.593954 6.605529 -2.3028834 11.025904 6.230486 9.325835 1.510392 -16.168653 -6.251176 4.662334 -4.303788 -5.0342913 -0.32760096 0.8248912 2.8313792 -3.7364724 8.766677 5.379768 9.329493 -2.2839544 2.175922 1.1003537 -3.0133154 -1.8366808 20.469322 16.368696 1.9864166 -9.213974 4.0680766 6.214969 2.77646 -6.1712646 2.3983734 2.8857138 14.197843 -9.569026 -8.151195 -3.1714523 11.622586 3.970184 4.2233253 -7.944088 22.203783 -9.91437 1.3804095 -18.282974 -4.006372 -1.08124 5.861555 5.399902	Antelmycin is a nucleoside antibiotic with anthelminthic properties that is isolated from Streptomyces longissimus. It has a role as an anthelminthic drug, a bacterial metabolite and a nucleoside antibiotic. It is a pyrimidone, a N-glycosyl compound, a glycoside and a carbohydrate-containing antibiotic. It derives from a cytosine.
91471	7.306448 4.9691753 -2.5687807 -0.9648565 -2.7935452 -1.095387 -7.5160456 0.7529085 -1.8015672 3.1286666 3.00531 -3.260313 -2.368104 7.080502 -2.63806 3.1459632 8.406628 1.9200678 -1.9015936 5.386701 -3.7951996 1.8624822 -7.8240433 -2.9677002 -4.0927615 -0.43017337 0.55692774 10.039845 -1.2751024 -0.78413194 2.1612787 0.9279965 -0.1727054 4.7119255 7.4836893 -3.524103 1.3849591 1.6053834 -2.4154992 -2.117615 -5.103899 1.1567271 7.4744678 2.5071328 -0.43175358 -1.3754481 2.8049476 -3.1939387 -1.5398281 0.20971674 4.008192 -2.8759255 0.36180693 -2.8033104 -1.9264805 2.3640018 -0.3555221 2.356616 -3.4934034 -0.4298114 4.209012 -3.0471346 -2.8243458 7.1592727 -0.71806824 -0.690534 -1.3050222 2.817714 1.5048629 -1.8156483 -2.9893796 2.3549607 0.7223943 -1.5245236 3.0799341 -3.1802967 -0.45887122 9.895535 5.0687685 4.3138304 -5.5133495 -3.5830996 0.5910255 8.403625 2.5746548 -7.9574404 3.7313824 -3.3907242 12.35441 -7.808974 1.2919036 -1.6842015 -3.2368295 1.9847797 -6.1699 6.3085976 -5.9478803 -2.1325905 -2.478029 0.055843443 0.22299172 -6.2824645 -6.551798 -0.44050813 6.3544245 2.2091172 -3.8345494 -4.4130106 -6.7543883 6.3816795 -1.2033806 -0.5639266 4.0713935 1.0712659 9.797836 -6.586141 -1.3130847 1.8663855 7.152561 3.2775428 -1.5772196 1.2712741 -4.270609 -0.07441343 4.8979487 -6.5604725 8.306429 3.307538 -0.3007219 5.608016 2.1773806 1.5980351 -10.093072 6.01657 7.980001 0.9169026 6.0134673 3.2960143 1.5657364 4.9698343 0.20285004 -0.64897364 1.8825046 3.6701176 0.908353 2.3179615 -5.161219 9.3994055 -0.49286145 2.237549 -0.86199695 1.400506 -2.3840542 -1.0293001 0.16574216 -1.5811119 3.5643833 2.1252856 3.5398538 -1.9642507 -7.411263 -1.7422689 -9.888928 -2.60448 -7.166755 -6.880607 8.859452 3.8658588 -2.4678297 -3.6234372 -4.8742604 -0.6404198 4.333945 -0.8433075 -1.0206374 -0.2668457 -3.636149 5.8942003 -2.8242478 3.774401 1.7840602 2.0518017 -3.2521486 1.137283 3.6664383 -3.1337886 2.5689375 -0.6824149 -1.4600314 3.667416 6.3663883 1.7540365 4.170341 -2.553954 -3.1520061 4.006895 1.0290015 -1.6111339 1.0469402 4.7945466 6.5873976 -0.2787575 1.923666 2.6480842 5.1966248 5.160597 2.8036492 -1.4263697 -1.3830291 5.9398856 3.6677945 -2.8637617 -1.0968881 1.4263816 2.8435016 1.7818549 2.2639494 -7.4118204 -5.0675035 0.6276977 6.048577 -6.4892564 -1.1220732 -5.010111 -1.8280414 -4.6110306 -3.2553053 -3.810635 -2.0122702 2.212595 -2.217999 -3.881008 4.138177 2.4742541 1.4226551 3.647404 1.3212149 2.5412135 0.6110106 -3.051772 -3.369565 -7.8021502 -5.670266 1.2000816 -4.9864273 -1.2893137 1.8312044 3.4575124 -3.9003286 -2.5824544 6.210004 3.138182 4.126 0.46075892 -1.8586606 4.975816 3.960727 -6.794146 -0.70192015 -2.3193414 -5.0136104 2.4795995 -4.5292826 -0.66337913 -7.350563 -4.000156 -2.2036483 -3.0540578 5.117585 5.005974 -0.5696717 -1.8688507 -2.3653674 3.8077927 7.5722265 -4.16199 -2.7773216 -6.091089 -7.33267 -6.3679905 -7.114946 -4.3890457 -3.911418 0.19418366 -0.3152395 -6.6177673 -5.198203 -2.7345464 2.5945106 1.4058845 -0.67047596 -2.353695 8.896456 -1.4037452 -0.016694628 -7.829903 1.5488166 -3.1412451 -1.8827022 4.7576704	Lupanine is the delta-lactam obtained by formal oxidation at the 2-position of sparteine. The major alkaloid from the seeds of Lupinus exaltatus, L. mexicanus and L. rotundiflorus, it is among the most important of the tetracyclic quinolizidine alkaloids. It is a quinolizidine alkaloid, a tertiary amine and a delta-lactam. It is a conjugate base of a lupanine(1+). It derives from a hydride of a sparteine.
91650	-0.27973303 5.784223 -3.1259568 -3.7306302 1.0399101 -2.348161 -6.264298 3.0698135 -2.5368712 2.6570878 4.8160877 -4.0618606 1.7773746 7.286762 2.9771323 -3.32609 1.5944415 0.0006862618 -7.039158 2.9330945 -3.0677755 -1.2710352 0.06320042 -3.445599 -1.3515124 -0.30089757 -0.35760072 4.710732 -1.3360754 -4.1489754 -0.10843508 1.054467 1.5589789 4.344175 0.71332985 4.695989 2.4096413 1.8813963 0.73925626 -1.6841274 -0.72081184 2.7230844 0.8808551 -3.340201 -2.3855417 -2.2633526 6.26762 -3.2450836 0.20323473 3.5223892 4.9763412 -0.013208039 2.9127724 2.8816385 -0.18079334 -1.0149639 -1.1228036 -2.9016516 -4.449359 0.24246551 1.4712205 -0.27042425 0.5867792 1.1204456 -1.7738025 0.31034464 -1.2343453 1.583348 -2.0368803 1.5589762 0.89351726 1.2474461 -4.462152 -0.8074165 -2.5687156 1.409707 -2.7602255 3.6464787 4.686551 5.1476326 1.4290011 -2.2329726 2.4394603 1.1665576 -3.104609 -0.09603444 0.44650486 -1.7752261 4.7565613 -2.5370264 -3.334296 -5.056469 0.04388755 1.2977917 1.7204431 2.104616 0.22864951 0.8865768 -4.02293 1.9365922 -2.8830214 -4.2610955 -3.3444657 -0.6908115 1.4832001 -0.14536835 0.26482835 -3.0705917 1.2434196 1.54528 -3.8167226 -2.4306836 -4.3588715 -3.9017527 4.515413 -3.6484637 3.7207081 2.4855318 -0.17227562 5.396053 2.7122786 -1.8774867 -3.5789614 -1.8733697 7.47034 -4.180756 6.606978 2.406855 -0.40917718 2.1795096 4.413385 0.38898572 -6.431314 0.76631594 4.5949807 1.6658854 -2.2630646 -3.8156219 2.1860971 5.117892 -2.3568344 -2.2916856 -2.3197596 3.2106342 6.0882454 -5.029254 -2.6528542 2.0390208 -6.460776 1.0636982 6.5142293 -3.930453 -9.812705 2.000478 -0.7559346 -1.8972541 1.8203704 0.28635913 0.5371646 -6.8579254 0.42454004 -1.4542884 -5.6581745 -1.6767118 3.7631092 -2.0418317 5.858696 3.427766 -0.70587444 -2.0943513 -0.34212273 -3.6195505 4.866765 -1.1310877 3.080526 -3.4259741 2.9911861 0.6946643 -2.9461114 0.14408442 5.369879 0.28668934 -1.3596342 -0.23378421 3.0007594 0.7604766 -4.827159 3.2327058 -1.4610834 -0.43572563 6.2943287 -2.10543 -2.3216412 -2.7535045 -2.7559257 -2.8275125 -1.1554874 -1.9823359 0.3995692 -1.6138612 2.0391984 -6.8009906 1.0325987 2.3013668 -1.2424954 2.5524251 -0.22000206 -1.9797572 6.5109663 2.0786567 -1.1093063 7.428869 2.6392334 4.5937185 3.5311186 2.4182906 -0.99953467 3.7488914 -1.7850136 -1.9425468 1.8248999 -9.254144 -5.773716 -2.1896455 -5.671796 0.54100513 6.610034 -4.503331 2.3857243 -2.6497662 -0.8862463 7.488684 2.0319571 -4.286525 -1.2463061 1.0219668 -1.2316054 0.4991802 3.4457645 -0.28061134 0.9922223 -3.9857903 -2.31073 -0.6905678 -1.345434 -0.8456769 3.5246496 -0.056163024 -2.5689998 1.9269198 0.34783968 4.5532045 5.5600243 -0.73201376 -3.9330006 0.14958255 2.9290428 -1.971018 0.9912404 -5.3346796 -1.0409256 -0.79733545 -5.5102243 3.932794 -5.2070956 0.7030386 -2.4479 1.384122 -0.21566112 4.089742 0.94426215 -0.009113774 2.3372896 4.6991897 7.234877 -6.0180902 3.963596 3.7950723 2.0578506 -0.023939475 -4.3001456 -5.1095123 -1.5409336 5.8406878 3.0125294 -1.2630763 3.1575136 -0.89258975 2.303366 -2.5313327 0.45212477 0.49589422 4.001336 -2.9087017 0.5786004 -3.7129428 0.5798884 3.005602 -2.050371 1.4584916	Pyrimethanil is a member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying two additional methyl substituents at positions 4 and 6. A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control Botrytis cinerea throughout the winemaking process in grapes, must, fermenting must and wine. It has a role as an aryl hydrocarbon receptor agonist, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound and an anilinopyrimidine fungicide.
129900416	5.486937 20.889408 3.7501569 -5.75072 5.5244827 -24.743124 -3.6028159 13.9982605 5.371692 13.598198 15.5883465 -13.097663 0.18388289 10.072817 6.186133 -8.197025 9.048794 -0.49671012 -33.71864 14.906596 -18.144012 -17.16353 -19.00356 -15.6111355 -17.054958 6.0203633 4.972185 18.571732 -7.2076583 -13.802239 -0.57123923 -0.085606925 3.5806162 15.966736 20.606636 7.794968 4.7416177 17.682104 1.0392624 2.4605289 -11.086736 1.3620048 -5.500808 -7.9349093 -19.133488 -0.027434349 7.337054 -0.12492931 -2.4028454 9.304423 20.55001 -0.46060368 12.328258 11.2572975 17.508926 -4.7957506 1.373737 -0.55240136 -7.9813085 -13.623476 4.9146695 -11.813015 10.651127 16.98836 -5.7619944 -0.8477415 6.651142 2.3535397 6.3999147 2.9357865 1.800647 8.786808 -21.1028 8.480053 -0.44052067 2.6439836 -19.434027 10.34428 6.326253 6.7764225 -8.176955 -9.037181 -0.5997662 10.106739 1.9775462 -3.1138 11.137813 5.7142677 17.039745 -11.208798 -4.864331 -2.0161974 8.791468 4.09043 -6.975481 -0.77833825 14.311783 -2.4481218 5.5317225 2.479712 10.610211 7.6369133 -12.444451 -2.340281 -0.6451993 -1.8986484 1.1273965 -0.6234138 7.732786 21.30397 -17.362196 -4.770803 -13.230834 -3.5541155 12.735813 -2.6155596 -4.3609667 2.5291963 12.870479 13.746403 16.97049 -1.7423329 -22.880627 -0.17509389 11.69365 -23.000732 29.206526 15.100262 -5.066151 21.387184 13.059212 0.4036889 -17.994465 19.171398 27.343847 -0.6115879 7.6214466 0.34778783 27.320095 17.635687 -0.7155637 -5.165083 4.9327774 16.981098 27.532337 -24.149895 -7.0623746 26.315134 -24.490877 3.3877578 14.95351 -0.1097323 -24.975815 4.9635315 -6.890923 5.2509756 18.863277 21.19782 24.7114 -13.232399 -15.351863 2.4693758 -21.40928 -9.547482 9.172197 -11.086186 30.109465 12.677565 -15.745676 -2.2915545 6.21288 12.355856 12.621154 -5.825681 1.0247974 -5.887081 24.88486 9.453533 -1.3957007 -3.028489 1.7023011 -2.56543 -7.6515193 -2.5526898 15.904197 1.5845126 -3.0148642 -4.951136 2.6895604 -1.5173126 15.687151 12.47601 4.4100986 -5.826857 -4.081661 8.763033 4.434747 -3.974767 -2.0881498 -1.2733011 -7.1288505 -9.790603 12.293232 15.658737 2.8476183 3.1750484 2.4901946 -4.7519045 12.586221 12.4504175 4.6553235 5.364816 0.9556739 2.5618088 2.1726835 11.620576 -4.8392024 7.3151355 12.796139 -1.4000013 -3.637039 -7.5467887 -8.054735 8.851123 -16.827967 -9.409661 -6.445814 1.7133393 1.5228279 -1.6521146 0.407458 12.430415 -6.118656 -5.5612845 -0.23645377 1.5581266 17.083216 -4.7418523 -4.3241916 -6.8196683 4.961596 0.3878928 -1.7233926 -5.505047 11.246965 -2.087 0.4665589 -8.792385 -4.32341 -0.13160555 14.709334 8.43084 4.8738985 0.85477746 -1.9154617 7.695473 5.5039406 -20.441277 -5.8893347 -3.1521487 -2.9043713 -9.7428055 -5.7460246 -2.9660249 5.5322633 -3.4248362 10.042274 3.159912 9.2041235 -6.6467786 -0.5282696 5.52968 12.895033 -2.3199835 20.71446 6.880672 -3.0087445 -11.880234 -0.13376942 1.4555216 0.057923526 -4.104615 -8.30968 1.4400059 12.254584 -9.0311985 -0.62193215 -6.677071 9.830224 -4.001122 14.210837 -4.0744224 14.505771 -5.7100263 2.888232 -16.150362 -2.2388096 8.840988 6.267032 7.1965294	(E)-hex-4-enoyl-CoA is a fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-hex-4-enoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-hex-4-enoic acid. It is a conjugate acid of an (E)-hex-4-enoyl-CoA(4-).
441084	-0.3827158 5.9891295 -4.262829 -5.5399985 -1.8757031 -7.361878 -3.323996 3.226321 -0.18106632 2.4992876 2.258829 -7.584136 0.9998715 0.48285943 -3.1487348 -4.74513 2.885618 0.42342836 -9.612192 7.1977024 -1.9669793 -7.310197 -5.712579 -7.229392 -3.5260074 0.9986676 1.4893126 4.6248217 -5.272739 -9.014047 0.51645267 -3.4498365 1.8139384 9.383812 4.8897643 4.2009983 -3.7550554 5.6547575 0.4189277 6.0972233 -4.1221967 4.732541 2.1850584 -0.9284666 -7.760801 -1.2890425 1.0274632 -0.67913896 -4.3770413 1.4465078 7.860116 -0.7148245 2.4775429 4.8478465 2.4076455 0.7724184 0.9768418 -1.3840191 -1.1579635 -4.2370605 -0.10107977 -7.00476 1.1833582 10.762189 -6.1414227 4.4178877 3.2226949 3.7726808 -1.6464276 4.0809507 1.1642287 5.690126 -8.446701 -2.308573 -4.3782754 -3.4086032 -7.855286 3.9042606 4.2000875 9.824651 -5.8304477 -5.7278523 -1.058813 7.3819885 3.3080654 -2.0317626 1.1390711 4.9989157 11.200371 -4.0173745 -5.3996954 2.1136284 -0.88849175 7.2069073 -4.701533 2.5656202 3.4868226 -2.782401 -3.1183634 1.7639513 6.084022 -3.4533434 -6.6292343 -2.713172 0.54770994 -1.7848577 0.15094131 -4.7723413 -4.315409 7.629426 -1.023549 -1.0250586 -8.748545 -2.0091543 4.9662137 -2.1137056 4.0179005 3.0655124 3.1582217 6.5289755 2.5187082 -2.1505513 -7.0096893 -0.7614298 4.5122523 -9.112668 13.146099 6.981194 0.48821396 4.8094063 8.833128 1.1898975 -8.552353 8.536213 11.744922 0.3971586 1.1753421 2.4057257 14.197088 4.897274 -2.3521485 0.37504345 -0.9170172 2.758487 11.515177 -10.85656 -6.2900233 10.411232 -6.2100706 1.6928467 4.3036203 -0.74706566 -7.414889 1.2497933 -0.47464183 0.97076976 9.663042 6.5221243 8.096735 -6.7750607 -10.848198 0.31379294 -8.037197 -3.487201 0.9163058 -8.814576 17.318037 6.5341563 -7.284897 -0.21452282 0.6629487 2.6950195 8.401505 1.576139 -0.5843358 -3.4112568 11.129908 9.45663 -6.419446 -4.539949 2.9734237 -2.030502 -7.2942686 -1.7680936 5.2571487 -0.012058318 -5.1127057 3.8644946 1.8583957 2.6327908 11.693159 5.6850834 3.8126748 -3.8013961 -3.1629086 0.27559745 4.277217 2.861157 2.959446 -1.3410777 -6.118358 -5.4667764 1.2054417 6.955784 -0.3255564 -1.2205437 5.856534 -0.3287362 5.372049 5.192364 3.32624 1.0918006 2.6379483 -0.30521968 4.7129064 3.54556 -7.25236 -0.45356995 5.6089034 0.82880723 2.1616783 0.31112623 -5.850511 3.3365643 -13.906935 -1.3410517 -0.35766757 0.39300868 -6.982598 1.9569207 2.7656538 5.85668 -5.503224 -5.612579 0.92374426 3.9047067 4.708989 -1.2021955 -2.3218136 -1.3123343 1.4604839 -2.5700448 -2.9512255 -0.7513087 0.38184977 -6.652476 3.106843 0.42086154 -3.0426252 -0.36785674 7.7556086 3.5584018 -3.0383189 0.31905478 -2.1936312 3.5246103 7.4060955 -6.928045 1.9675555 -4.05846 -1.5232528 -7.942623 -4.705845 -1.9129418 0.99920046 -1.9745542 2.4850633 4.043765 4.8925242 -2.1405544 -2.919016 1.0598689 5.186408 9.112264 6.2731113 -0.5158167 -1.21862 -1.5089014 -3.7525773 -3.4343321 -7.440592 -2.2132008 -2.0032346 1.2302597 5.8266196 -2.6610155 2.2030308 2.3224945 3.3113196 -0.96692944 10.067447 -3.342584 8.193065 -0.93361986 1.6270757 -11.376652 3.3714998 1.1353577 4.6670637 7.7007775	Cephamycin C is one of three naturally occurring cephamycin antibiotics, differing from the A and B forms in its carbamoyloxymethyl substituent at C-3.
146170810	1.2288356 7.57651 0.36980417 -0.06140457 0.8653263 -11.578012 0.19381148 5.6275997 7.8554296 1.3402112 4.0228343 -6.465596 -2.8191254 9.596111 1.7460625 -2.8433797 3.252348 -1.0370672 -15.722221 6.974594 -6.1613593 -9.259492 -7.3409634 -3.7830684 -5.868662 0.08181244 -0.27197716 5.0872 -1.7583541 -5.778109 -1.007358 -1.0799215 3.5696995 4.8145885 9.355004 2.2136827 1.0921572 5.366855 -0.86741483 -1.199613 -4.541347 2.0115051 -0.8173853 -3.2985377 -4.236707 1.7704433 2.9133122 1.1521894 0.0111233145 4.0743623 8.360824 -2.3767498 4.5590672 3.8918235 6.027 -2.7169845 -2.846442 -2.3274462 -5.2982764 -1.8639252 1.3439541 -2.5141683 2.0086887 3.1537387 -2.7208478 1.1474423 1.895526 3.7896261 1.35832 -2.1031551 2.2272363 2.059985 -5.4054394 1.7013102 -1.3528539 -2.5012052 -8.475206 6.7024727 2.8993454 3.435874 -2.728685 -7.550459 -0.17675202 1.4770048 -0.9459566 -1.3654947 7.397973 3.601951 5.5368476 -3.8039458 -2.1314652 -0.752851 1.5368474 0.68587273 -3.2020855 0.791676 6.333096 -0.02101126 -0.0011472106 -1.0058776 2.7521498 0.4251001 -9.54535 -1.0583843 4.0535173 -0.864051 2.270684 -1.4405279 1.8664441 4.4244666 -5.689845 -1.1745085 0.22291675 -0.42935497 9.240824 -2.415768 -0.5948068 -2.112534 6.78881 5.3533716 8.214329 -0.7962596 -12.723512 -2.6284986 5.40747 -9.402651 10.743018 5.703416 -1.9993627 6.8511033 3.283306 1.3702784 -8.763916 7.1423197 14.808353 3.0857744 7.321431 -0.7659294 9.024675 9.336893 0.41817525 -2.1159005 1.4391232 4.901436 13.641739 -3.5047202 -2.2129526 10.817233 -6.7450438 0.43336713 7.694095 1.988761 -13.527623 -1.1765391 -1.1150038 3.408405 10.466026 5.618946 6.86065 -4.130262 -6.6824417 1.4337745 -9.77109 -2.449455 3.9178715 -6.796122 15.561961 3.9258664 -7.3411794 -2.4603176 3.9414246 4.051967 6.8503437 -4.2373877 0.27590087 -1.6479834 7.7577205 4.2031736 3.967695 3.3729818 -2.9934683 0.56538916 -4.9332986 -2.0998414 2.9507844 -4.759621 0.17003743 -1.8277779 1.1565317 -2.1263394 5.7735167 3.9833446 1.4368796 1.124276 -4.523749 4.294302 2.0988078 -2.5243835 -3.7998903 -0.15938261 -2.5961733 -5.4130807 4.363333 7.249574 3.484125 2.7239406 1.1117235 -2.4529734 4.0077586 5.643527 2.8396807 0.92884123 -3.2500877 1.8506439 -1.1282496 2.617393 0.23535806 3.3384848 2.7765732 -3.2470574 -2.6554816 -6.8767176 -3.1716106 2.1651843 -4.513665 -7.556014 -2.3979433 -3.136681 1.3695008 -3.4910722 -0.18385345 3.970875 1.1572626 2.0818276 -3.2936082 -1.4747405 6.436947 -0.63335466 -2.272168 -2.7936924 1.2285125 -5.1953235 -4.7567406 -2.0588725 6.0445724 -0.18447256 2.1457884 -1.6158047 -0.39796138 -0.6811085 4.315682 3.7520487 -0.07222095 1.9474217 0.46310592 4.8710933 -0.09743821 -10.003037 -2.888364 -0.1046506 -1.864192 -2.704153 -1.3973166 1.4013202 -0.5533362 -2.2411275 1.9546773 0.85552216 2.2587337 -0.46109265 2.718732 2.1683657 3.0181873 -0.12758718 8.743287 5.7583356 2.998353 -5.100304 1.6951225 1.9008379 0.46137473 -5.434446 -4.081621 0.1955062 5.310754 -6.892296 -2.0349457 -3.501489 5.4589796 1.1099732 2.0060816 -1.9795154 10.028838 -2.8063824 1.7989334 -5.3683376 -2.4850512 -0.58518237 3.1434417 3.7318478	5-hydroxyuridine 5'-monophosphate(2-) is a 5-hydroxyuridine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.
28125540	2.385349 2.539266 -0.57501125 -0.9926784 -3.310892 -2.7789967 -0.95185804 -0.16350478 0.17012273 1.5375499 1.5399591 -0.55807227 -0.1167547 0.16040933 -0.747973 -0.5144235 2.0571318 0.49815354 -0.1273945 2.5447574 -2.8261805 -1.5906029 -3.0687585 -2.3811517 -1.5492418 0.81087804 0.34244087 2.52838 -0.6511895 -0.81624234 -0.9565367 -0.7191968 1.4546568 2.7250626 2.7952802 -0.06907301 -0.25354937 0.16197878 -0.118711144 1.7881117 -2.0841374 0.6778689 2.5467749 0.6193703 0.48989096 -0.09351775 1.3159922 -1.4125986 -2.1202326 -0.14449364 3.1780598 -1.5319161 0.9885495 1.7938861 1.1151812 2.1026375 0.47523496 -0.0066757277 -1.7307158 0.7725948 0.87779844 0.34612864 -2.064503 1.5261309 -1.162207 0.11130656 0.42841583 1.577375 0.39174396 -0.22843814 0.53768456 2.6756775 -1.7556098 -2.2507296 -0.37486625 -2.5825686 -2.379638 1.3056817 1.6616601 1.3037177 -1.086181 -2.9996479 -0.4807518 1.9014872 0.9355078 -1.9025457 -0.82251096 0.3649433 2.0354257 -1.60516 0.09405185 -0.29635194 -1.6898663 1.709651 -2.5546057 1.3986392 0.076853156 -1.2431414 -1.1805813 -1.2004696 1.7724936 -3.7772603 -3.046948 -0.7928221 1.9325272 -0.10604399 -1.9459058 -2.4334939 -1.7186711 2.77183 -1.0794833 -0.029926047 0.70743704 0.13967755 2.6696591 -2.2665224 0.78069454 -0.72695553 2.2364025 1.2721575 0.9989021 -0.9375069 -1.457961 -1.7871783 2.1978254 -2.634066 3.966412 1.3659317 -0.5304433 1.042973 1.2537209 0.07534229 -3.155407 1.4363029 4.063584 1.3755993 3.1640627 1.2375638 2.9409728 2.0768719 -0.13773914 -0.9782542 0.4646057 2.6797643 1.3536383 -0.9474596 -1.3202963 2.8376384 0.28534588 0.59826434 -0.20746858 0.5385753 -1.9318037 -1.7916428 0.37200174 -0.7439003 3.1653092 -0.018397866 0.20314622 -1.302473 -3.572252 0.6255025 -2.3738277 -0.32887787 -1.4809167 -3.6972601 4.173602 1.3017237 -2.5084808 -0.4007951 -1.1640666 -0.35694593 1.4156133 0.08510367 0.0465317 -0.8079099 0.034146696 3.2008119 0.5839131 1.3931601 0.79566044 0.8572187 -2.673338 0.014422923 0.12391484 -1.7773187 -0.9495608 0.7438196 0.57243216 0.8807256 2.6798432 2.3962944 1.8779756 0.1917194 -2.1963196 1.3721895 2.866115 -0.21790363 0.32463583 0.10097975 -0.25305066 -1.3011128 1.9155531 3.6160457 0.09458181 0.9559685 1.3504437 0.5090969 -0.13796768 2.6529498 0.21587382 0.31627426 0.33226565 0.06681746 2.896462 0.74429715 -1.3979526 -2.5042617 -0.77388555 1.252493 2.7046583 -2.2211428 -1.2006187 0.693404 -2.0065463 -2.3536696 1.0259316 -0.90996265 -1.6554533 -0.48867965 -0.1907102 1.2012393 0.79895806 -0.25187027 0.959684 1.0848259 0.5956288 0.2487422 0.3384006 -0.042211637 0.92978126 -2.9257174 -3.011749 0.34688714 -1.1856254 -2.0344312 1.6409696 2.3110077 -1.082958 -1.3190622 2.607032 1.4132286 -0.12031988 0.873642 -0.05229312 1.5136564 2.9506464 -3.252237 1.0891851 -0.86019415 -1.415153 -0.7516619 -1.361417 0.19746569 -3.4087973 -0.89357126 -0.14577752 0.17697686 2.5323482 0.2516697 -0.2676698 0.98667115 1.7928079 3.7354574 2.1595507 -1.4745681 1.3629682 -0.8989423 -2.8627434 -1.5126109 -2.809132 -1.6454146 -1.854362 -0.5004971 1.284974 -3.0361617 -1.7665409 0.15420355 2.4069963 0.279958 2.8730621 -1.365607 3.2626204 -0.4384119 -0.46617156 -3.0680163 0.39244196 -1.8279268 2.0140169 1.183667	4-oxo-L-proline zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 4-oxo-L-proline; major species at pH 7.3. It is a tautomer of a 4-oxo-L-proline.
40423437	-0.5402557 2.8409224 0.10996077 -2.8109457 -0.9275104 -5.2710137 -2.6265469 2.6233113 -1.9820298 0.7608703 4.4494505 -4.408159 1.3993238 5.125588 0.85233563 -2.8834872 -0.15915829 0.735201 -5.362168 2.595909 -5.908717 -2.7959213 -2.0743496 -5.1796584 -0.20871624 0.46492895 0.99961686 3.8114622 -1.5512445 -3.1717563 -2.3969073 -3.2267148 2.1948638 2.2741067 1.5133115 3.276715 1.5153859 2.3117216 0.27705002 2.7784345 -0.9951186 -1.8366506 0.51872617 -3.0418053 -1.8422254 0.453721 4.085151 -0.71417105 -0.6290631 2.3369727 5.3891253 -0.69370365 1.9189874 3.5007744 0.015414029 -2.1450589 0.119297035 -4.2399206 -4.2163906 0.91365665 -1.1101965 0.8238009 0.05733655 1.5720526 -2.4105482 2.845166 -1.2845644 0.9357442 0.25935113 0.044785958 0.7491689 2.7306268 -2.807957 -2.1940668 -2.6217391 -0.62352145 -2.9245594 2.610707 2.8186774 6.4663053 0.32791555 -3.4620757 1.2109954 1.0443627 -1.3001475 -1.3612587 2.4590936 1.183948 1.329317 0.76784694 -1.5022625 -1.0404631 -0.3334254 0.30561042 -1.7931491 2.4488282 -0.55441636 0.42472482 -5.0825477 -0.2953829 -0.71387213 -2.110173 -4.544059 -2.7451506 1.6028749 -0.6267397 2.2896311 -3.4047987 0.26153168 0.5696862 -0.92266655 -4.0678453 -3.8617806 -0.97342265 5.291715 -3.2651896 4.097562 -0.25186318 2.5309834 4.3245206 3.081061 -0.8777955 -5.5475593 -1.6537971 4.3915553 -5.1228476 4.4801817 3.9452665 1.4535584 0.7339599 6.280257 -0.18138748 -6.657061 1.4208559 5.1345825 2.0394783 -0.6832439 -3.7521157 3.9600303 3.4903326 -2.262192 -1.3457452 0.8453627 5.54322 7.4027205 -4.0574303 1.1789873 1.5948415 -3.555017 1.967431 3.5395317 -0.21877426 -11.373984 -0.5163201 0.12750234 -1.2623698 4.2644496 0.8220523 1.0346887 -4.67564 -2.314762 2.0527372 -2.0509782 -5.240369 2.9764383 -5.0500584 5.6926146 2.5595264 -2.655857 0.5628242 -1.9070977 0.7657519 2.9020853 -1.8496263 2.2253869 -3.0768027 4.4925694 0.79985815 -2.152191 -3.4780376 7.413229 0.009153694 -3.0027971 -0.49872696 3.2509012 -2.4305556 -5.9224367 2.881639 0.69134575 1.1089102 6.9035897 3.3810785 -0.9781646 -3.049788 -5.6872716 0.33791375 1.1343333 -0.90509826 -0.5897764 -1.2662607 -1.4728746 -5.0276966 1.7252121 1.809206 -0.48697197 1.4256963 2.0129094 -1.1260948 4.872967 2.7347386 -1.0352263 4.514581 0.5710025 1.3164171 4.0997896 0.44345808 -2.573865 1.582563 -0.32132578 -1.0988493 0.6819722 -3.4060435 -3.8082862 -1.5514152 -7.196083 -0.7938312 3.3835177 -3.403639 -0.39932734 -0.9690244 0.15455587 5.9843836 0.29325658 -2.3078265 0.8267034 -1.286777 1.0016487 -0.59898186 1.9954683 1.3546381 3.330612 -2.7308624 -2.6732183 -1.2882843 0.1585992 -3.1791697 1.094821 2.0528867 -3.5203595 3.0519123 2.7980173 3.718817 1.6841242 1.3461045 -3.372761 0.3148658 3.5151632 -5.7980704 2.351713 -3.5765567 0.75400656 -2.3668995 -3.1840417 1.9290973 -4.2506137 1.9804456 0.15455985 0.49255952 3.1903975 1.6430435 0.6160066 -0.0068855137 2.264806 6.158266 6.8244095 -3.784203 3.5772817 3.4869773 -1.690259 -2.7793806 -4.526528 -4.559491 -5.7750134 3.1156607 3.8185027 -2.1061423 1.7744768 0.62700653 4.2829485 -1.274849 4.181664 2.510827 4.685242 -3.9286532 0.4170489 -2.4881785 -0.4375025 0.91287464 2.2394729 1.9539857	2-methyl-L-tryptophan zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methyl-L-tryptophan; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a 2-methyl-L-tryptophan.
56598063	8.613824 16.39558 4.6236653 -4.4556293 -7.8284903 -31.188734 -2.591895 -4.199575 23.964586 15.520754 13.039685 -15.994839 -19.404524 28.5162 11.979309 -2.8663332 29.612349 -14.664834 -47.463455 21.996859 -10.179819 -37.798492 -27.346138 -2.4592605 -27.797363 6.8187065 -0.5280844 29.114702 4.3483768 -17.520529 10.020542 1.507276 0.673483 20.646969 42.97456 -5.333762 -8.567114 22.16217 -3.8767178 -3.505812 -27.80391 14.520455 17.512854 -5.5980263 -6.2999377 -2.4343104 -1.2090085 8.222657 -5.980723 35.19396 19.201708 -15.866756 18.90348 1.5248408 25.392221 17.039064 -8.37385 27.454706 -9.375768 -1.8775723 17.766777 -22.063665 -5.055946 32.18094 -15.269643 -7.1573467 10.60621 11.438317 3.32771 -19.116425 -11.326702 5.2618184 -25.696392 5.696703 9.1030035 -13.367849 -25.415588 34.19532 4.521575 11.438699 -19.399878 -11.702915 -7.9511533 17.291733 9.896892 -11.317625 17.458313 -5.7468715 26.820036 -10.845724 5.6993313 -4.255392 -9.668993 5.96417 -5.620365 0.47881174 12.5377245 9.616162 -6.3902884 -11.725535 17.72845 -18.404036 -26.709505 2.5256505 23.417852 17.42165 -9.483137 -15.49522 -4.726334 21.338423 -20.960215 19.22196 12.740997 -4.6312313 35.00605 -21.816847 -6.7403927 4.2317867 25.242142 22.90795 16.985855 11.601584 -20.850964 -8.47817 22.662924 -48.419693 36.122875 16.023436 -23.22493 22.696817 -2.1115274 6.1700053 -31.850662 26.957664 45.199604 15.056329 14.240426 -0.75676227 33.87732 31.129974 -19.176632 0.18894666 7.3594446 9.753875 30.855076 -19.207724 -22.742582 30.181755 -23.107449 1.0255616 3.0438945 6.237003 -19.834911 9.175236 8.356882 8.728773 31.320084 20.770988 39.03786 -13.572069 -33.23926 4.0965996 -18.35735 -3.839707 -10.739358 -1.4069753 57.254192 15.464781 -25.868645 -7.8182707 16.83953 26.756655 9.997019 -1.6544335 -10.586728 -2.6501613 12.129852 25.011019 -8.02085 1.4540805 -25.45838 9.888284 -26.437151 0.4009093 8.108218 -4.348487 -2.3256435 -9.874291 7.257303 -1.0985357 19.113209 13.265361 8.803688 1.0005075 11.999842 10.286884 12.543499 -1.6445768 6.0916114 8.598901 6.4731417 6.8174667 13.36975 32.340496 14.523367 5.0194607 6.0949416 1.9078767 3.0715528 20.707636 4.2725306 -8.050507 -22.90741 -18.19367 -3.9261284 15.424748 0.68900466 -4.056247 7.855058 -2.3172402 5.4127083 -11.761593 -7.8124933 11.573993 -3.9407406 -27.708794 -19.284258 7.6926975 11.251374 16.78061 -0.21993098 5.64759 10.648216 -2.077004 -1.1406926 7.855919 21.3074 -0.56909835 -25.777065 -24.98025 -12.194564 -1.6687124 -10.894172 2.693119 2.4790578 -0.3752368 0.9197375 -1.0016856 -10.49381 -13.4318695 5.7857137 5.3831778 -13.243867 10.850289 10.560152 27.632858 5.3806844 -27.897924 -5.189752 6.3381047 -25.483368 -4.1580276 -4.321631 -1.6423435 -2.2136788 -14.331073 12.076266 5.931958 21.549902 -6.4103785 2.967172 -3.3896964 -3.5103385 15.424903 33.425148 18.862724 -5.741773 -6.4019523 4.04972 2.1132548 -13.193286 -12.899445 1.0715674 3.1096354 10.427924 -20.580109 -26.623106 -9.536616 30.553284 11.135705 13.634299 -12.196424 45.762505 4.7860055 -0.66099006 -39.75352 -2.331028 -12.69575 14.086667 14.63089	Clethroidoside E is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a cyclic ether, a secondary alcohol, a hexacyclic triterpenoid, a tetrasaccharide derivative, a triterpenoid saponin and an acetate ester. It derives from a hydride of an oleanane.
10848131	-2.83152 0.9929353 -1.3084629 -1.9346777 0.061853904 -7.774583 -2.3022175 1.4611738 1.286242 1.1965576 5.4386063 -5.422815 -0.23321414 5.833133 5.699851 -1.526306 2.2158995 -0.9672316 -9.49926 4.3285165 -3.458449 -4.7249784 0.27102625 -4.8285985 0.8061101 -1.7543701 0.41115296 5.623965 -3.6632388 -1.2336949 -1.2395765 -1.2018918 1.8126758 4.3500624 0.4848595 3.8172102 -0.32944235 3.4828525 0.32915884 -1.3306719 -1.1878682 1.8018029 0.45933238 -2.6547544 -0.5574596 -1.2976997 4.8456645 -2.58792 0.09815241 7.0708895 4.0551543 0.6157273 3.4769228 3.9221935 -0.45963082 2.637528 -5.6763043 -0.67353237 -1.9192922 -1.9693403 -0.4976236 -1.5327685 -1.1623312 1.4622872 -3.7222254 -0.06387007 1.9864967 1.024506 0.3361621 3.1707923 3.5821626 -0.571168 -1.1088691 0.49862117 -2.4731987 -3.8004806 -6.554771 6.723432 6.4404635 5.9917397 0.9722202 -3.516416 -0.9369202 1.1165189 1.0824071 -1.8876913 -2.8376143 -0.37393504 6.2577195 -1.3179939 -1.2053151 -3.027684 -1.5347389 2.0723014 1.3142401 1.0411693 4.981583 -1.2241594 -3.3831384 0.55676806 -0.96623015 -3.3409388 -6.1290035 -0.488335 2.4425201 0.6802317 -2.3550012 -3.874534 2.024201 -0.5012635 -5.4184065 -0.7385739 -1.0868791 -0.919587 4.198029 -1.7265296 1.2671294 1.0590321 0.28599438 6.6766386 3.6643064 0.17292394 -3.973602 -3.751546 4.8534403 -4.360635 5.63096 2.3611183 -2.5710914 1.8234195 2.0833218 -0.11080477 -5.218394 1.8627229 5.777294 3.2033908 1.0012197 -2.7595289 4.545983 5.336252 -4.168301 -1.5137228 -2.1142318 1.6392729 7.951472 -5.4629188 -2.5464008 1.3462914 -2.738762 0.6249255 4.7792273 -2.6713734 -5.9649982 0.32121912 -0.58834517 2.4808688 4.850659 0.11931928 1.3483617 -3.4248886 -2.960233 0.4115862 -2.388043 -0.21772692 4.03882 -2.7456863 6.964203 2.4759574 -3.8588898 -2.7595446 2.1385336 2.5493703 4.7443676 -0.7966518 0.53648424 0.15469612 4.919647 4.368492 -2.4116483 0.53386796 1.6894308 1.2563363 -6.2476606 -0.9327165 2.6612184 -0.15461966 -3.374302 2.1476421 0.308722 1.7012211 3.8172576 1.6787993 2.835477 1.4120585 -3.3781936 -1.3728964 4.234468 -0.90988725 -1.1900117 -1.5655311 -1.1530974 -5.891638 3.3434181 3.78251 -0.7468697 0.59735847 -0.61326975 -0.35627055 3.2422178 3.788259 -2.5065544 2.756405 -1.0404232 -0.54689556 3.6040924 0.48271376 -1.228357 0.5847891 -0.7199977 -1.9455917 -0.34712502 -2.0823631 -5.1035643 1.0044692 -3.6523652 -2.3186417 2.9326084 1.6003456 1.2871841 -1.3640248 2.1955657 7.004797 0.33517447 -1.0529928 -1.6514077 0.6268375 0.3523584 0.48334932 -2.8929303 -2.1074264 0.63734406 -1.8392001 -1.5365496 0.31529352 0.1758729 -1.1100924 3.3255527 -1.2583337 -2.0304446 0.56917787 0.77036905 4.158667 1.8402421 0.76867074 -3.8426683 -0.8829093 0.61376053 -4.3491955 1.4685127 -2.3690612 0.32805675 -4.173499 -1.4027096 1.8745449 -4.192561 -1.1648679 0.01047942 2.2193742 0.52534974 3.1681383 2.0627942 -2.805689 0.17906992 8.568632 6.1308026 -1.740059 1.8170571 1.6441014 2.927506 -1.4344745 -6.6867476 -2.9615939 -2.908699 3.822151 6.020355 -5.05231 3.6219249 -0.33613366 6.0637727 1.2820218 3.9114332 -1.3786589 5.291628 -1.7945684 0.44244272 -3.6180665 0.89374274 -1.9131867 3.7768693 2.6566136	2,4-dihydroxyacetophenone-5-O-sulfate is an acetophenone substituted by hydroxy groups at positions 2 and 4, and by a sulfooxy group at position 5. It is a metabolite of the Chinese medicine 'Shuangdan' granule. It has a role as a xenobiotic metabolite, a rat metabolite, a human xenobiotic metabolite and a human urinary metabolite. It is a member of acetophenones, an aryl sulfate and a member of phenols.
5319268	-1.4026867 0.7850004 -0.30949274 -3.2862282 2.5324752 -5.4281325 -2.3999112 1.46372 -4.1742663 1.6603951 4.887611 -5.4971533 2.0711296 6.7649183 2.1863222 -1.8613132 -1.7288377 -0.09731031 -8.024392 2.085799 -3.9392357 -4.7106843 -1.6376936 -4.0592647 -0.6588963 1.8750455 -0.81970006 5.3409114 -1.4640956 -4.6415524 -1.2516236 -3.820315 1.2249981 0.88641155 0.5793541 3.3451288 0.26883253 4.1689153 1.1036375 3.5159461 -2.7243638 -0.8305892 -0.07245666 -1.6604694 -3.7758434 -0.30837256 5.1534348 -2.0407984 -0.17179856 1.9666559 4.783903 -0.2284179 3.3204594 0.8585012 2.1460915 -1.2750264 -0.32875794 -2.428933 -2.8317297 -1.0519739 -1.9002873 -1.715179 1.3030127 1.2266713 -1.5094748 2.6140215 0.4588731 -1.1696197 -0.20237464 -0.7608656 0.21164495 2.6443813 -1.9040209 1.1536008 -1.1857929 -0.14527664 -4.2134037 1.162829 1.8715267 4.5225687 0.2983746 -1.4894546 -0.4983238 0.6894158 0.14839661 -1.5006446 2.2284203 0.31810308 3.4528983 0.47279537 -2.4269245 -2.68837 0.506714 -0.8649837 -0.81970537 2.2747502 1.2820541 1.3284647 -4.3033137 0.12200269 0.40141717 -1.7803298 -2.5704248 -2.2122917 -1.0253029 0.28123608 -0.36086923 -4.1171293 2.4531927 2.5560033 -3.5995796 -3.8477333 -4.689106 -1.4442775 4.900524 0.99507964 4.242247 1.0643756 1.6127961 2.9146395 2.8410332 -1.3442924 -3.1468356 0.35870016 3.113696 -7.999246 4.5675473 8.188302 0.38297904 1.1496838 4.3651094 -0.5902866 -4.7888503 -0.08073362 3.074949 3.8105752 -0.36306527 -2.6772585 5.4847627 0.63839287 -2.064116 1.0856115 1.3660855 3.4103498 7.7808714 -5.4415927 1.1164943 1.4412086 -4.4539976 1.1501049 4.4554725 -2.7003767 -10.727134 0.6746876 -2.0805178 1.3131522 2.1601214 1.3133487 3.0920382 -2.8378878 -1.8372788 3.5265365 -1.241088 -5.1709094 4.263497 -4.0065064 4.907126 4.488257 -0.46132165 -0.00023052096 1.1986691 3.7126331 3.0209603 1.8872185 2.1356533 -1.8752847 6.8301826 0.5006036 -4.829474 -3.68667 6.10949 -0.0346988 -4.474378 -3.7197442 4.516283 -0.3919726 -7.1498103 2.6027768 -1.1287498 2.5315077 8.464765 3.2640467 -0.18122117 -3.2959332 -3.2439127 -0.77855134 0.5033699 1.9911318 0.33607686 -1.6350515 -0.9539198 -4.921883 1.0807667 0.05508742 1.1327223 0.45018017 1.1784765 -0.92949694 5.368737 2.3478622 -1.4519298 3.0093598 0.24562946 0.5639273 1.7304833 2.0181088 -2.8358178 3.1905475 1.3536826 -2.1214864 1.2116367 -2.903367 -4.5971556 -1.3661743 -5.6341834 -1.109929 2.217181 -1.5773741 -0.6884262 -0.91078746 2.973922 5.63714 -0.8990508 -3.0614352 1.4153991 0.5319848 0.41982633 -0.34193724 -0.26461333 0.20819825 0.1789428 -0.6571233 -0.3033319 -0.6991031 0.9472318 -2.366507 0.15402175 1.3833047 -2.358099 1.2007542 0.5528091 6.4605775 1.1407328 1.8959285 -2.8504252 -0.25252187 2.9842844 -2.4073737 -0.36040008 -4.169194 1.4293617 -2.9870918 -2.8815958 0.021621443 -1.6689521 1.4341246 0.6772535 -0.666196 2.5493155 1.9180847 -0.94282323 -0.32692412 2.399857 6.9450397 6.7206354 -3.1206896 3.1105402 3.0822172 -1.0400311 -2.6624873 -3.9755256 -4.7322974 -3.832037 4.2825785 3.549055 -1.1009109 4.178374 -0.5379439 2.790987 -0.59881777 5.883051 2.9926076 4.1317616 -3.6772926 0.5396245 -4.489579 -1.3231812 2.1927428 2.6164036 2.1308534	D-tyrosine betaine is a D-tyrosine derivative obtained by trimethylation of the amino function of D-tyrosine. It is a tyrosine betaine and a D-tyrosine derivative. It is an enantiomer of a L-tyrosine betaine.
11422414	-4.326312 8.758748 -6.659984 -1.8155223 -6.02872 -10.075795 -3.0472023 1.7795637 -2.175962 3.6284425 1.5140425 -15.080848 -1.3714796 4.0931582 -4.9186473 -2.934038 -1.489656 3.6524749 -19.202799 2.297342 -11.342869 -10.879843 -4.5772867 -13.7596445 -8.617915 8.02501 0.9334637 13.766695 -6.5789313 -9.589027 2.9406755 -9.336052 -0.9445063 12.374281 15.023061 7.3055234 -8.755651 7.315924 -8.253782 5.539757 -0.3270346 -1.6878726 -4.581964 -6.2510133 -12.875091 -8.064651 -0.6477941 8.79334 3.0011168 12.966539 10.751383 0.38550395 7.8260045 8.606682 5.4805484 -5.0486565 4.1415 0.20104834 -1.4621023 -3.8868704 -2.8652246 -10.398438 3.445607 18.337547 -0.7952776 0.074309066 11.189916 8.466111 2.8756588 -2.8929136 -2.1779845 6.06847 -12.915833 -0.89842576 1.0057143 -4.6352444 -10.788353 15.8439 6.668496 9.704483 -6.086026 -4.4863677 3.0788283 14.149959 4.478947 -4.55133 8.585632 1.5021 21.915926 -10.200791 -0.9691287 -0.59155506 3.1652112 1.7226894 -5.105556 8.872551 4.005841 3.7441475 2.7890882 3.1014936 4.276092 -2.9290447 -12.647037 -1.6943588 4.110207 2.9051309 -0.6807133 0.5082669 -0.7514954 14.96026 -7.8680735 -4.3588223 -14.711625 -4.299387 10.325688 -3.5318553 0.38200688 5.243841 10.651164 14.031594 9.054272 3.380234 -13.679965 -2.3333786 8.893062 -20.621424 20.62289 13.153424 -0.71422267 13.283083 17.554754 -8.321331 -12.627141 9.622438 19.391537 -0.81887776 7.4942274 6.451104 19.129528 7.3945003 -8.219793 -4.1008787 -4.608954 10.73911 17.360106 -15.332274 -5.6250267 12.900334 -11.275648 -2.6907072 1.2602816 -1.3989697 -24.539303 7.0369544 -0.76330745 -3.1132088 16.040045 10.620976 15.638084 -9.872244 -11.981755 4.7426996 -14.260297 -9.657653 7.017702 -1.3022223 17.380928 14.254926 -9.164687 -0.7405641 1.2164173 17.27552 4.25228 -0.34852195 -7.4323273 -6.9568214 15.097449 17.814144 -12.372571 -9.280447 -2.4296148 1.1173797 -9.791364 -2.4306438 9.861523 -2.1834886 -1.3474869 7.931001 11.658739 6.5291443 6.3806696 16.40784 1.6629028 -2.4982073 1.27567 2.0989661 5.4016275 7.6583767 3.605547 2.9539402 -5.119718 -4.727376 6.606774 13.414121 2.708264 -2.296955 2.656804 -6.0357523 1.0500033 0.98210126 5.141049 -2.014451 5.3387403 -6.807934 2.933887 6.386688 -2.7517257 -0.061624847 3.953083 -3.4422565 -0.0024185404 -7.1369824 -6.9014945 4.1954927 -23.148836 -3.7631721 -4.537407 -0.14111 -8.037022 6.438581 2.2695475 6.668028 -1.1688809 -4.8398323 4.6671124 -3.2562027 12.768457 0.13911255 -2.9445689 -3.8524077 -3.0553803 -5.2592187 1.2385991 -0.7775862 5.2272153 -1.3318882 2.2568166 -4.0800276 -4.077008 1.5565187 15.213827 2.9062448 -4.848957 8.220255 -2.614267 2.0550013 8.694581 -10.082834 -6.6199684 -0.5150253 -1.9687244 -7.8406887 -9.6540165 -1.7486076 -1.2437034 2.9818492 2.7010798 -2.9929001 10.351089 0.13013117 -1.0443428 -10.28445 -3.9804513 4.761513 8.08021 5.2943172 0.5746447 -2.1180553 4.5573106 -8.177618 -16.345392 -1.7763157 -4.8066573 6.8142877 15.228221 -2.71244 -6.393024 1.4184903 15.645695 5.313251 6.8865004 -3.778047 17.93269 -7.7016325 0.021383837 -17.229473 4.316588 -4.527576 -0.107181564 8.32109	Stevastelin B3 is a 13-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has a role as an immunosuppressive agent and a Penicillium metabolite. It is a cyclodepsipeptide and a macrocycle.
86289366	-2.874751 7.577367 0.9919524 -3.2955863 0.22169115 -16.161366 -6.9354773 2.8485637 4.2357035 2.899669 6.4835453 -10.728922 -4.8652883 13.916714 7.4795747 -3.063419 6.0023212 -3.6832392 -20.746435 9.182715 -6.7478437 -10.497114 -4.993814 -8.317228 -3.7214408 0.38403523 -1.1520501 9.23958 -2.1882777 -5.8423967 0.5986885 0.2943696 6.0153584 6.130479 8.035218 4.2331934 -2.283446 6.3238797 1.8544499 -0.8997437 -5.557099 3.6078274 -1.6457393 -6.6247473 2.6989927 -3.2361405 7.466969 -2.0045867 0.121734336 12.561686 9.632819 -2.1400437 7.210164 4.1718864 4.734449 0.9267213 -6.379948 -2.8671918 -5.827618 -0.9531554 -0.6697864 -4.213314 -3.9769692 1.9864767 -2.76726 0.76207376 2.4617379 3.410266 -1.6651103 0.79837793 1.8911294 1.4857323 -3.5492477 3.1593714 -2.4388378 -6.14865 -13.151395 14.411094 6.6341643 8.382427 -1.2102643 -8.479831 -1.1023953 0.21331301 2.5768735 -1.0248556 3.2325535 -0.7704934 11.731942 -6.179805 -2.8241296 -7.2474346 -1.0352751 -0.02258356 2.2224076 -1.9714587 5.5267544 1.5898211 -3.9032106 -0.3046794 0.35982892 -7.280706 -11.675501 -2.2647023 9.31642 3.6767192 1.0814638 -5.595068 3.296254 1.870319 -6.3689275 0.4810056 -1.309643 -2.761831 13.890136 -7.676602 -0.4154402 0.8756843 7.321082 9.397487 8.538537 0.114948146 -9.37783 -3.3370864 9.872647 -14.630814 11.177455 8.54971 -8.390823 4.2549477 3.2546449 3.1425347 -10.5715065 7.5719223 18.001207 7.8871245 1.0154014 -6.462109 7.3627114 12.970601 -6.413777 -1.3532548 -0.83527803 6.0529366 19.017485 -8.943988 -4.3342037 6.7991686 -10.052185 1.9853619 13.724818 -2.1467373 -16.867914 3.017544 -3.2694197 3.9424136 12.372083 4.1976795 8.555212 -10.0545435 -9.309092 0.9085791 -5.3242593 -3.3952675 12.610998 -4.295532 21.216858 7.086828 -6.8926005 -3.173189 3.913336 5.1006756 9.343728 -4.4894648 0.6785007 -2.0198677 8.95414 5.405966 -4.4731126 2.0713692 0.24741715 -0.015293859 -12.356639 -3.8558712 2.985966 -3.4489906 -4.3533263 0.42554665 -0.17902681 -0.79629326 7.7930264 -0.6992967 1.5758986 3.7020109 -6.4822 0.15214784 4.3434606 -1.2968211 -1.54196 -0.81571627 1.4078476 -8.8839655 3.318993 8.399783 2.3126717 1.1836176 -3.3114939 -1.2649109 5.1931524 5.74647 -2.2172122 5.549312 -2.290072 -0.94556713 3.0227349 4.773091 -1.9572626 5.0354075 0.98040843 -6.605446 1.3987222 -10.468257 -6.67032 0.48159182 -6.4696145 -4.3540425 6.0127215 -2.8814847 5.156577 -4.3266664 2.5301797 10.460463 4.5790567 -2.1376545 -5.605922 -1.5392246 1.6901164 0.50716233 -3.724226 -3.8190782 -1.1392643 -8.100714 -5.8576884 -0.047766745 4.2371063 -1.8204315 5.4935255 -2.393993 -4.3815575 0.6368324 1.8357412 6.002219 2.285984 1.0358287 -1.1043864 3.3966286 2.927536 -10.840035 -1.052517 -6.157082 -4.544514 -7.4256024 -3.2700853 6.1138353 -7.185092 -1.9529818 -0.011647388 2.1405106 2.7706218 4.443553 3.9391682 -2.110592 0.7326191 9.948213 17.733221 4.2668495 4.662025 1.7911575 4.5120974 1.5626489 -8.036932 -9.600977 -5.340588 7.711326 8.639378 -8.415793 0.8844147 -2.5683239 12.384538 3.4215608 1.7143054 0.31742817 15.44652 -3.1033568 5.324425 -10.079313 0.92812914 -1.6193546 4.5150323 7.935135	Biochanin A 7-O-beta-D-glucoside(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of biochanin A 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a biochanin A 7-O-beta-D-glucoside.
170796	6.747864 4.6505737 -0.41155165 -1.5954769 -2.7884743 -6.016869 -4.5150576 -0.94509333 3.68493 7.996516 5.984028 -5.1525493 -2.8543854 9.67731 1.8587177 2.4565744 11.033083 -2.856874 -10.132766 6.405801 -5.615766 -8.790962 -7.5386276 -0.42624074 -9.404519 2.5982232 1.3051727 13.340335 0.65995765 -4.992447 1.7928681 3.2364569 -0.6536024 5.548282 11.8321905 -1.2977037 -1.6073098 4.484344 -3.9496922 -0.7443999 -7.5153885 1.8883075 9.7901535 0.1146059 -0.22518536 -1.3024926 3.2355325 -1.5110519 -1.9939647 6.4713383 4.5697985 -5.288366 5.763497 -2.9453182 3.4749858 6.6782203 -0.454207 7.9005013 -2.0405293 0.41825533 6.791665 -6.5292506 -2.7337902 10.266998 -4.333582 -3.847744 1.614308 5.242008 1.7931353 -5.346055 -5.476988 2.7866974 -5.147405 0.59001476 5.06897 -6.0659266 -3.4645538 8.371385 3.147021 2.894347 -3.8478417 -2.798588 -1.6140723 6.9111586 2.2631397 -7.145922 6.031812 -4.0898724 9.814537 -4.452568 5.461692 -2.2374501 -3.3071504 2.3346436 -2.3085222 3.757054 -0.3685999 0.63017416 -3.047507 -3.1818047 2.1103776 -8.086935 -8.573159 0.8642056 8.501067 4.9095874 -7.927903 -6.322971 -5.9670343 7.674259 -8.601627 3.0199966 9.024735 -0.10862477 8.459285 -7.1494217 -0.51825875 0.25059924 6.0105543 6.1252203 3.2671785 2.683435 -4.8672547 -3.3445055 6.664773 -10.2603035 8.7396755 3.4050362 -6.510693 7.4556546 0.8924441 2.995092 -9.704187 3.3711898 8.592533 2.6237345 6.857411 2.6612196 6.8122272 7.9296947 -6.208105 1.4358562 1.8008295 3.4077413 1.6230823 -2.055696 -6.69029 6.949031 -5.307474 1.2009238 -1.5717092 0.16671751 -4.8794928 1.3261405 4.4631934 -1.3729603 7.794035 4.250356 7.0166984 -3.8948846 -8.339705 0.96789944 -7.3780394 -2.3711894 -11.550352 -2.1272187 10.710727 2.5276825 -5.354059 -3.171431 -0.22599903 4.0695376 1.8584006 1.0688181 -2.834709 -1.8267883 0.77658683 8.587661 -1.3922014 4.3447638 -4.182586 5.1617045 -7.448682 0.66130245 4.8257885 -0.8870712 0.38952672 -3.6837006 2.4517903 1.9523503 7.2864017 6.480572 4.6961536 -5.9736695 2.972181 4.1611185 5.4274755 0.048701674 2.3210423 4.453217 5.4031916 2.2926898 5.656884 6.244237 6.0969877 5.459331 2.2568748 -0.3220423 0.91100866 6.498788 1.1687586 -1.1369233 -6.7848034 -5.284653 0.90937734 4.138192 1.5953445 -4.102803 -1.3675874 -0.520752 4.575609 -6.8788877 -2.7695408 1.115565 2.7948139 -7.835323 -5.409902 0.39976785 0.8332037 5.1064353 -0.56763047 -1.9191034 4.770854 1.6822253 0.1393853 3.6459312 4.709313 1.2563027 -1.7686357 -7.9382477 -6.4701605 -2.0154183 -4.084968 2.8056695 -3.8215957 -0.5484341 -1.3678837 4.9590125 -1.5091817 -5.699938 2.5376132 0.8158863 -3.4594102 3.7585924 1.7126527 8.852695 4.667562 -5.5508957 -0.059950538 2.8931196 -7.259709 1.9179904 -3.5907662 -0.06810576 -4.44497 -4.8611565 1.6956525 -3.016904 5.8000617 -0.4693908 -2.038254 -0.5979283 -4.1315594 3.6957614 8.887579 0.7340982 -2.044514 -3.911546 -2.0279815 -5.46043 -5.9227595 -4.739474 2.4796448 0.40447345 -0.798744 -8.711626 -11.935591 -3.0519834 9.659686 3.926275 0.18668969 -3.985942 12.669292 0.8575122 -3.3110394 -10.722108 1.4245046 -3.193602 2.6788337 4.6858253	5alpha-androstane-3beta,6alpha,17beta-triol is a 3beta sterol that is 5alpha-androstane which is substituted by beta-hydroxy groups at positions 3 and 17 and by an alpha-hydroxy group at position 6. It has a role as a mammalian metabolite. It is a triol, a 6alpha-hydroxy steroid, a 3beta-sterol and a 17beta-hydroxy steroid. It derives from a 5alpha-androstane.
125846	2.9458344 11.023323 -7.485002 -6.911227 -1.1384966 -6.9272656 -11.607839 3.9807463 -4.6748075 8.357868 6.4004416 -11.397474 2.0419307 11.379399 -0.57466996 -3.8293006 6.4088993 1.1129582 -12.6467495 10.330334 -5.37402 -4.222733 -11.398149 -11.003831 -7.91222 3.0435839 0.8144249 12.315394 -3.6042767 -12.829821 3.7681265 2.5183651 -1.3481972 15.194646 12.529087 3.6609645 -3.6864247 5.836262 0.7748468 0.5891819 -7.3579826 2.46918 6.116433 3.5173452 -10.137749 -1.0569037 11.16261 -8.5216255 -3.484424 0.4757949 12.752358 -1.5942711 7.7416196 4.706334 4.059153 0.6861602 4.246008 -2.41544 -5.474785 -5.1440244 -0.48758554 -11.276369 0.8637447 17.148485 -9.063553 3.5503387 0.45615315 2.5488453 -3.6887789 3.7845855 -0.5852944 6.9229155 -13.5443535 -4.009839 -5.9569664 -2.9981875 -13.393732 9.753395 12.188932 12.942992 -6.9329786 -6.489215 0.9272279 11.666107 2.9270666 0.4031422 6.7052917 6.0343475 21.312428 -11.11121 -10.811541 -3.1897128 -1.3797116 8.562284 -9.166101 5.923286 2.292843 -4.8312435 -0.9891813 3.2350562 5.388385 -11.827977 -12.281865 -2.2563438 3.2396502 -1.1321526 -1.9234226 -5.9687347 -8.263137 14.8484535 -5.8543725 -2.9129484 -13.872544 -6.020287 8.948723 -4.920005 3.3199756 7.010921 5.6032343 12.135376 6.0419116 -5.6695952 -9.205851 -0.42146078 12.785344 -16.42522 26.511345 9.161356 1.31875 12.631148 14.028855 1.885446 -21.263071 15.938758 20.256748 -0.22119659 3.4601884 0.34803396 13.42537 10.417069 -5.589378 -0.35619488 -1.095154 5.360073 12.816685 -9.7556715 -7.0034146 18.079443 -12.704345 2.9531653 7.914093 -2.504395 -12.564057 2.9758317 -2.3618505 -7.139322 8.843013 7.5364957 11.922865 -15.016715 -11.604751 -1.2687261 -22.770922 -3.7160301 -2.545453 -14.444033 25.58387 12.786473 -2.1978269 0.55406296 -1.2171861 -3.0998442 15.850289 4.1604557 1.534653 -5.1979914 8.48812 10.59634 -8.948286 1.4264588 6.5006633 -0.59696317 -4.905573 -4.1984267 8.166483 -3.59308 -4.034601 6.973282 -1.9456038 0.3773295 21.999098 4.890141 6.292835 -5.3327208 -3.4770687 -1.969331 -1.5252168 -0.32380682 2.8558366 1.3959904 3.4808471 -11.7477665 3.8531046 7.4336343 2.8516304 4.726006 6.1046653 -3.257306 6.4033623 6.382094 5.1679573 2.2482312 9.208595 10.297425 7.1268654 13.018698 -4.4915576 1.5258051 -0.8753603 1.0714451 6.3658414 -11.745442 -8.404777 -1.2018061 -17.055841 -4.904308 4.08796 -6.992794 -4.9849815 -0.9536379 3.5580692 5.995583 -1.7606912 -6.3982553 3.1350055 9.759596 3.96111 -0.4973965 2.666683 0.1432874 0.6846496 -9.65533 -5.335775 -1.8888237 -3.1724374 -3.2155316 9.6469 1.677429 -5.374189 -0.25873786 12.151618 6.2210193 3.540312 -0.6284548 -5.2150307 6.4362154 10.120408 -10.788094 1.5662522 -10.236704 -1.3891323 -4.360105 -10.799864 0.9565569 -3.0403264 -1.4702885 1.0066154 5.8648477 10.610769 8.53739 -3.1893194 0.85371876 7.536119 13.009833 16.949991 -8.741284 -2.2547376 -6.280019 -7.645012 -9.579129 -9.317892 -6.901744 -4.559012 4.9714155 3.5802271 -3.3091466 5.203184 -3.8987737 2.0260344 -3.093617 9.59231 -2.015072 10.850282 -2.8516471 4.412617 -19.638783 2.9892473 7.5987062 1.4566844 4.85559	Cefotiam hexetil ester is the 1-(cyclohexyloxycarbonyloxy)ethyl ester of cefotiam. It is used as its dihydrochloride salt as a prodrug for cefotiam. It has a role as a prodrug. It derives from a cefotiam.
4284	0.7479731 2.8102112 -1.2950631 -2.4600916 0.33975297 -2.2628052 -3.3416412 2.5683029 -4.9569135 3.760878 4.648088 -4.4573207 2.1096177 2.3240724 1.9087491 -3.0307033 1.5316637 -0.42972422 -5.3569736 2.5319104 -2.596468 -2.1503987 0.10296354 -4.096775 0.15902519 0.9852611 -0.68346775 3.7566497 -1.2280341 -6.0434957 0.10526271 -1.3887678 -1.3791424 4.224026 1.037873 3.0538352 0.57940465 4.2956667 0.751077 1.03385 -1.4813182 0.86214846 -0.06573996 -4.0214014 -0.73576844 -0.45380202 3.2903845 -2.4376345 -0.20710652 3.4291914 4.8365192 -1.2976139 2.2328882 3.0731523 0.41426283 -1.2476399 -0.19842763 -3.7854614 -2.6346922 0.20896101 -0.47304305 -1.8538519 0.81626433 3.455541 -0.32387492 2.14658 0.032533944 -1.2875769 -0.46353322 1.9057872 -0.15911031 -0.54409367 -3.2810993 0.94987524 -1.8718883 -0.640211 -1.1672156 1.8526725 4.3227143 2.9885068 1.012215 -0.5386225 0.6779728 1.5445582 0.067868575 -0.9761326 2.08636 -0.31263825 4.5602193 -0.42949063 -0.6227302 -0.081275195 -0.52119344 0.7465742 0.5445529 1.6116374 1.3287902 0.17104024 -0.15995905 0.5690206 -1.6124076 -3.1802568 -2.165529 -0.024465311 -0.71867555 1.4194773 1.0770187 -2.9463935 -0.3652698 2.5885296 -2.3132885 -1.1989272 -4.7351832 -2.3062723 2.1642525 -0.5792554 2.4540253 3.9041033 -0.50252974 3.4457772 2.2924619 -1.1222508 -1.2541463 -1.3560929 4.239186 -5.156163 4.456808 3.0068214 1.350197 2.8775995 6.151956 -0.8373951 -6.432812 3.8010936 3.2481666 2.2457738 -0.3426454 -1.5707563 2.932179 3.0481818 -3.1584768 0.52379245 -2.5512507 -0.060858928 4.4800043 -5.4232826 -0.2402991 1.2768228 -3.3899324 1.9361637 2.6859708 -3.0131748 -7.006502 2.2061114 -0.6744242 -2.0483174 2.3731275 0.32711667 2.6035416 -4.1828117 -2.3633232 -0.67978644 -3.6765177 -1.7356305 4.16326 -0.84623104 5.1442533 4.947707 -3.6497488 -0.06273858 1.7894602 1.1516877 3.2764118 2.166702 0.8126571 -2.7480528 4.7550244 3.0087478 -4.799493 -1.9822446 3.8112295 1.8771784 -3.6822135 0.16126035 1.9888525 0.2762469 -4.9542828 3.9674528 -1.3333861 0.8971267 2.7110376 0.4140253 -1.1005728 0.16888797 -1.2257973 -2.4906802 1.8556237 0.6126984 0.13486862 0.7113596 0.013068527 -4.9574065 -0.27404937 2.0768368 -1.0156564 -0.04391554 1.4934134 -0.026952624 1.9021813 3.2553859 -2.0952506 4.926302 4.0177236 -0.1881799 3.6334898 0.91546106 -2.2296517 1.6268936 0.39618692 -1.9887239 -0.10341064 -3.218742 -4.7067413 0.10416535 -5.4163775 1.1807657 3.5625277 -0.9663041 1.0771699 -2.1589036 2.3474572 5.259101 0.030733958 -3.2540507 0.6651023 2.3842177 -1.1638162 -0.485231 0.7904625 -0.22391406 0.2777059 0.3549386 -0.03900595 0.7871842 -2.4493155 -2.888733 3.4095902 0.44623673 -3.93532 1.7445717 1.6534582 2.4693422 3.0348485 -0.19526868 -1.9336394 -0.7974001 1.9520633 -0.423694 0.255831 -4.1343536 0.86815464 -0.544144 -3.781396 0.27939874 -1.4898033 1.3525983 -0.027479783 -0.8387529 1.8265175 3.3278615 0.6857029 -2.519175 2.17297 3.314099 5.153326 -3.9798334 0.46968457 3.3528817 2.181591 -0.78682923 -4.5400066 -3.00222 -1.6368114 4.0065427 2.5698392 0.055889145 4.1593313 -1.1900634 1.6957749 0.48486143 2.1453173 1.787261 3.7542646 -2.5811453 1.1605682 -4.705635 1.8394616 2.1413705 0.8908973 3.151253	N,N-diethyl-m-toluamide is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of m-toluic acid with the nitrogen of diethylamine. First developed by the U.S. Army in 1946 for use by military personnel in insect-infested areas, it is the most widely used insect repellent worldwide. It has a role as an insect repellent, an environmental contaminant and a xenobiotic. It is a monocarboxylic acid amide and a member of benzamides. It derives from a m-toluic acid.
9886273	3.1736314 5.135401 0.5622519 -3.1681604 -2.734284 -5.24511 -3.1567402 2.482652 -3.034934 7.2101345 5.160612 -4.9856367 0.7857027 4.5398045 -0.41340053 -1.6592622 8.891788 2.8621936 -12.03254 3.231415 -4.3254356 -6.638214 -0.4344969 -10.102863 -6.3773923 4.6218834 2.2961721 12.973263 -3.345606 -4.7020197 0.047463983 -3.4596417 0.26219553 8.439926 9.7890215 4.387219 -1.4571571 9.024764 -2.8096642 4.4165063 -2.1455166 -3.7718525 2.9116561 -2.057597 -7.3508434 -1.2591972 1.0105876 1.1739459 -0.07355131 6.5523667 6.390899 1.2663909 7.195225 3.4705224 3.1736097 0.5607587 1.2016331 -0.81238145 -0.7964997 -4.1876197 1.2300909 -9.066096 -0.0072728693 12.10746 3.0195904 -3.6842773 1.7442888 2.2422829 4.32185 -4.9403834 0.06309226 2.404438 -6.296323 4.019124 1.5122842 -1.0814477 -5.0996485 8.852745 2.8737478 1.4115124 -5.18235 -2.2651854 1.3739686 7.0201373 3.2794871 -1.9209218 1.9118655 0.07578692 10.920652 -6.748461 1.628731 3.872513 5.47005 0.1499881 -1.2523282 1.7547653 1.1878225 1.2441868 3.565127 1.8427489 3.8496833 -0.19619858 -5.0906653 -1.5732278 -2.3679838 5.3860984 -1.6202624 0.80149 2.684386 10.315461 -6.5687056 0.116604164 -7.569638 -4.193332 1.7175708 -1.3273214 -2.4229276 3.8958673 5.113243 6.4604187 8.5857725 2.0920947 -3.4158573 -2.0621188 4.8660803 -14.481531 8.8891535 8.265055 -2.79206 9.572018 8.450915 -4.5447593 -7.103242 4.701767 8.943559 0.18506235 4.515446 5.135684 10.71446 4.9910703 -5.9673114 0.12177949 -0.2249169 5.8203716 9.551627 -11.848832 -5.7445774 9.420515 -7.8130183 2.5719576 1.7770233 -1.6642251 -9.35392 4.065676 -3.8652275 2.1062422 5.0835853 8.362379 13.305628 -4.4761696 -11.32862 3.6178367 -5.3799915 -6.2403173 2.1528568 -0.19954804 9.560872 10.310227 -6.782077 3.0437973 3.0517178 9.890705 0.114531055 2.1873376 -0.6228165 -1.8076353 10.326345 7.4918146 -7.3364105 -3.7855844 2.9458158 -0.19168812 -6.9108763 1.4175413 5.872639 0.4870886 -3.0548756 -0.26478216 3.7794425 5.7242804 2.7805195 9.467678 1.7254212 -1.589383 2.130103 5.5339947 4.3368173 2.5660582 3.764067 3.3861752 -2.3101509 -1.5751755 3.9756145 3.8165581 1.1077732 -2.818867 0.029557731 -2.0666988 1.1536427 0.5589057 0.23645091 1.4090899 3.8273773 -7.373665 2.1294062 1.3297418 -4.026445 -3.1168685 4.504113 -2.1593182 0.49366924 2.5550733 -4.340803 5.3065057 -13.270599 -1.1903222 -5.4744244 1.9968379 -3.4192073 1.9727229 3.9581363 2.086582 -1.153007 -3.5839689 -0.4662411 1.5350268 9.163137 -1.039322 -5.050148 -4.6591544 -1.767954 -1.4633696 0.54650223 -2.19812 2.5306265 2.7476351 1.2465441 -1.1014425 -3.686208 3.1656044 6.627324 2.8357959 -1.7197471 2.6355681 1.592421 -1.621506 7.0255013 -6.636514 -6.6746845 -2.5911317 -0.021837637 -3.9168386 -3.3307967 -3.4752347 2.214929 -0.589599 4.230517 -4.5667715 7.4734874 -1.617945 -3.8016028 -2.289097 1.8865435 3.1319268 3.592692 6.8530097 -3.6784532 -2.799883 4.0898395 -4.467676 -9.63428 0.03317381 -5.8070908 -0.52401876 6.4534945 0.14416465 -1.010309 -3.7514217 8.57143 5.487302 5.832279 0.21687521 10.666668 -1.3058761 1.4599532 -8.868713 4.6382117 1.1945206 4.47756 5.676972	(11R,16S)-misoprostol is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the pharmacologically active diastereoisomeric component of misoprostol. It has a role as an anti-ulcer drug, an oxytocic and an abortifacient. It is an enantiomer of an (11S,16R)-misoprostol.
45480645	-1.1650032 14.723368 0.24911353 -7.82705 -4.2695713 -16.863699 -5.5935216 9.579255 0.08607866 0.23458341 11.257738 -14.670609 -1.1425897 12.84138 -1.0670421 -5.8689766 -0.5543946 0.9946209 -20.925177 8.810744 -17.403332 -11.948624 -6.446126 -12.289522 -7.17846 3.0389802 3.153013 10.711499 -6.5295134 -13.588961 -2.8547533 -9.249258 2.933545 11.72043 9.014801 11.137373 0.8141249 7.401281 -5.109617 8.240018 -4.2779493 -0.73375255 -2.5810392 -8.77303 -9.75491 2.6113622 7.707735 1.7888105 -2.5613554 5.347427 16.558313 0.9332926 4.8686333 9.700174 5.9587245 -4.8617635 4.555572 -5.212557 -8.159351 -3.192589 -3.0211387 -4.580588 5.917135 6.892146 -5.319882 4.2940207 6.721503 3.927021 1.1714338 0.9312804 4.918677 8.416925 -9.483443 -1.1653584 -8.978459 -1.8338298 -10.238103 7.0462866 7.6714444 12.347441 -5.824989 -13.042463 1.4128186 4.016376 0.9680428 -5.3043194 6.2360897 10.30447 12.790256 -3.9335268 -5.118699 -5.7648096 0.14527889 2.6407683 -2.7909832 9.093769 4.383042 -1.0875157 -6.164783 3.605613 2.8668487 -0.67757356 -12.102375 -7.74439 1.65452 -6.6749372 -1.5779506 -0.5888982 -0.37004298 8.221018 -9.011411 -11.220809 -9.761376 -0.7728642 12.239218 -2.5287967 1.6137395 0.5370971 7.485082 10.871346 10.325976 -1.3173888 -18.54726 -3.4689548 8.614656 -11.587084 16.721872 17.298855 -0.88498306 6.3990207 13.8759365 1.398735 -16.020205 6.93382 18.776552 1.258615 1.4777251 -3.5245085 18.509876 7.391639 -2.3354306 -6.239886 0.15469688 12.982757 20.342077 -13.227089 -0.5133869 11.177162 -8.162849 -0.35971066 9.535568 0.9307708 -24.92015 0.45200112 -0.008828819 -0.15022203 14.269511 7.154379 8.354453 -9.512358 -9.799882 3.0616837 -12.24875 -10.78791 9.040528 -12.58542 18.836546 4.4668803 -8.295675 1.8569641 -0.20815782 7.2966537 8.428542 -6.055935 0.4980706 -5.2538714 17.492895 10.098756 -4.1118336 -8.352713 6.201923 -2.4103994 -10.012221 3.0894594 8.136801 -3.4359322 -4.575378 7.0991783 5.069231 3.4515622 14.17195 11.026999 1.9535791 -5.9190865 -7.8939896 1.9011488 5.384852 1.0526431 -5.319071 -5.2313657 -5.29805 -7.5503445 6.269289 8.738196 4.005539 3.8381808 2.489244 -1.5545311 10.715417 5.918021 4.549573 3.4120345 0.90977806 5.144169 5.2587442 3.9313796 -6.4674277 4.985363 4.990715 -1.8667943 -0.7869644 -8.899736 -8.951252 0.3786479 -16.589018 -3.740522 3.4241943 -3.4980595 -5.988712 -1.2965363 0.029870786 10.787308 -3.984944 -3.1704245 2.5709324 -5.2538834 7.8286276 -0.6723271 0.05321884 -0.8401885 5.857735 -7.667916 -5.2606 -5.5645614 10.882176 -3.4983377 2.9688096 1.6109878 -4.337639 4.7578773 13.196517 6.6174126 4.3772087 6.76286 -6.378509 0.118972 8.171022 -8.755596 0.53811467 -3.992404 5.6857204 -8.28983 -5.6078515 3.8404226 -3.9729977 3.0950294 1.4180638 0.3424631 7.960512 -4.6516566 4.3005896 0.45327812 1.1117449 7.6336465 19.067791 5.3310537 5.012636 -2.7433054 -1.2296405 -1.7273836 -6.9430485 -6.38702 -7.0118113 5.903188 15.069252 -3.1064465 -1.3586082 -0.11554648 10.025791 -0.10790539 10.329893 0.697186 16.298689 -14.078072 0.9229665 -9.783885 -5.2563415 1.7818702 7.4951816 6.60076	Coenzyme F420-1(3-) is the tri-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme F420-1. It has a role as a coenzyme. It is a dialkyl phosphate anion, a member of pyrimidoquinolines, a ribitol phosphate and a dicarboxylic acid dianion. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate base of a coenzyme F420-1. It is a conjugate acid of a coenzyme F420-1(4-).
37461	3.6739726 5.613835 -2.7642734 -1.9706637 -4.182842 -4.419941 -7.6038904 0.9675258 -2.8596585 4.9959617 7.5645356 -4.276314 -0.13728678 11.780332 4.129561 1.2104774 10.629141 1.8806117 -6.8496366 5.897452 -5.712907 -0.53142196 -4.0949526 -7.797261 -2.4255564 -0.12158218 -0.29259083 14.204754 -1.7868284 -2.2090619 1.2370666 -0.94061196 3.634276 7.1710367 4.215645 1.4909499 4.4248405 2.8581157 -2.6946402 -1.5043089 -5.1581397 2.5654292 6.995342 -4.527508 0.87765396 -4.216239 7.1190944 -5.798949 -1.7148314 2.74263 5.7562304 -3.110256 3.5205667 -0.27476165 -1.8974394 5.398519 -3.6948128 -0.8069706 -4.291808 -0.795481 2.1678135 -1.4896725 -3.4944131 8.165048 -0.42587465 -1.778558 -1.1712127 2.0631125 -1.0949132 1.0368965 -3.1606216 4.4316816 -2.1294215 0.36156088 3.744003 -2.2213562 -4.8961854 9.866882 9.12379 6.2424808 0.29580665 -2.4442034 1.5386348 6.1232796 0.31038812 -7.136672 3.1516905 -6.329621 13.221367 -5.7925835 1.6286503 -6.3764515 -3.1810002 1.701231 -1.9325044 5.908493 -2.57855 2.26331 -5.410898 -0.5578495 -0.06293242 -7.8659782 -5.4201603 -0.96269226 6.8358397 2.0768769 -4.1466746 -5.1629796 -0.30703917 6.6861234 -4.2014356 -3.821209 -1.8028076 -4.3696246 8.94489 -6.319316 1.8980334 1.4641652 3.6525624 6.892037 -0.33855632 1.6738429 -3.3998578 0.30272508 9.013459 -10.3182335 7.0088387 6.488023 -0.6819401 6.8137097 3.3362434 -0.03738766 -12.383693 2.7773867 7.9911575 4.765802 0.9605707 -0.18050292 2.9048028 6.1015186 -5.692999 -1.3901784 2.4137428 5.1782956 6.894381 -6.2076573 -5.6327662 4.2450113 -5.864808 3.792962 3.5496898 -5.3990397 -11.862621 2.8415952 -1.6416854 -0.36804277 2.6048346 1.0213833 2.3379385 -7.663701 -3.08867 -0.4019069 -7.8476834 -3.4298549 -3.2360566 -2.3793156 11.594083 5.7982783 -4.8367047 -5.3760295 -2.2076087 0.6807402 4.8654594 -1.6504644 1.4347409 -3.5158756 1.0598553 5.058675 -5.654362 4.4211955 5.9498277 -0.09797758 -6.4315534 -0.33863842 4.953848 -2.5084777 -5.2045383 2.5088198 -3.0368457 1.6840012 6.750478 -1.4391326 1.9205949 -4.319503 -2.5530882 0.94035786 4.0850625 -3.8422885 1.2128526 3.4654026 7.022872 -5.81563 3.4446428 2.3170164 2.9386733 3.4215262 0.5637477 -3.0803123 4.005048 4.4138384 1.9752061 4.6867943 -0.51244533 0.32936326 5.887533 2.713481 0.069853224 -0.21679774 -2.4819307 0.48613653 7.9109154 -10.38453 -4.1468353 -4.492943 -6.937893 -4.3721895 3.4436557 -2.6793723 1.4927313 -0.6799687 3.8817472 5.9731784 5.0802794 -0.7196523 -0.57337487 1.9877841 -2.6350152 1.8439683 -0.5776342 -5.22183 -1.4407936 -7.55015 -5.4312944 0.91852367 -5.2204533 -1.7874265 3.1837337 1.9529616 -5.26595 -0.4527074 2.9503396 9.493781 6.6856194 1.1684036 -3.9981349 1.8551861 4.667482 -6.64288 1.2760882 -4.2982383 -6.1289897 0.88873637 -6.80034 0.39404798 -10.936804 -4.630873 -1.5037823 0.027126938 3.3661313 4.8704643 1.7993814 -3.6959348 -1.3222505 10.958434 10.303059 -8.099282 -0.015497626 4.446918 -4.9244776 -4.580902 -13.510827 -7.1300983 -9.175197 5.83892 3.0805361 -6.432567 -1.8109941 -1.8352289 7.45289 2.2728987 1.5365626 -0.81402117 12.479745 -2.2718394 0.46200305 -8.926044 2.8373866 -0.42697626 0.3982418 5.475299	(+)-butaclamol is an organic heteropentacyclic compound that is 2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoline substituted at position 3 by both hydroxy and tert-butyl groups. It has a role as a dopaminergic antagonist. It is an organic heteropentacyclic compound, a tertiary alcohol, a tertiary amino compound and an amino alcohol.
16129704	3.798456 33.03342 -0.9403031 -57.226967 0.61735195 -58.49716 -18.2881 27.689167 -32.928795 13.2183075 28.72743 -45.298054 3.888278 -19.231474 -5.253145 -30.851225 8.795863 -0.1964069 -40.768185 30.914404 -46.969635 -30.36114 -26.97133 -51.983162 -16.381746 16.806238 36.238308 34.690292 -27.712278 -45.818653 -1.1610276 -21.733118 2.2978842 41.34776 16.682878 25.956367 4.4140587 30.391344 4.3244743 53.224342 -27.490562 -2.7381902 3.0820096 -2.1195912 -58.558304 -5.184285 7.6516466 6.1992846 -18.444979 37.151592 38.8601 18.764042 6.01757 26.839128 24.640757 -4.785144 21.871778 5.3024664 -11.688578 -13.51616 4.0639033 -21.175009 35.305695 23.6406 -30.474419 24.214474 23.28085 14.040063 4.191011 10.337859 5.5929394 35.98686 -43.926537 5.985037 -21.592432 -8.725293 -29.470968 2.8287063 12.951619 42.575375 -47.644234 -38.579937 -20.867779 40.06301 31.55185 -30.970388 0.82164335 20.630484 44.16884 -5.5561285 -1.6017264 -1.0302119 -9.283701 35.65688 -4.3852463 11.454463 0.32495773 -11.518444 -32.9379 10.0624 10.790562 3.8681302 -37.858356 -27.233624 7.16491 -14.761846 -24.487864 -13.105108 -8.205488 44.88005 -38.33109 -25.73447 -34.272213 13.488226 20.754541 -24.321114 15.837856 32.352627 10.904502 41.96511 17.094376 -5.971966 -27.782946 -4.155759 33.838165 -49.37154 61.43479 60.79369 -1.0711405 22.311079 63.116604 7.9751034 -46.4332 46.50361 41.681877 -11.353332 -13.894915 -9.178199 71.61176 5.3862853 -6.4120283 -21.109737 17.209978 43.84763 55.347054 -63.634354 -12.833029 34.961964 -41.916313 4.1731496 23.827696 -10.768349 -29.741228 13.153653 -10.803203 -5.3093286 43.877678 24.316565 44.268528 -27.43673 -65.484886 -2.7480347 -32.95434 -40.07536 14.21663 -47.92664 75.84887 26.163181 -36.194828 -3.6643193 -22.86019 21.51851 24.010649 8.966109 1.4649843 -23.201012 60.594597 57.354473 -69.39108 -65.07854 49.77173 -9.080346 -34.52124 27.462502 39.574787 20.063305 -22.578848 10.34278 13.081837 39.49553 55.198166 34.028164 14.133039 -29.676527 -28.557886 3.6657798 25.663176 20.482157 12.196521 -8.483045 -22.598204 -34.034176 12.489679 35.59817 -7.9199667 -11.496303 34.38529 24.707998 27.987207 37.80386 11.66113 8.538075 7.417035 -10.263561 27.944317 19.907425 -49.71197 -12.375891 15.998038 3.0190854 14.703277 12.355046 -36.27532 9.540384 -53.580795 7.422043 -6.209678 16.812864 -41.631878 25.52803 -3.676596 10.535733 -45.76048 -21.9752 18.252234 22.29468 24.453669 2.250716 -5.058217 4.8821573 23.641714 -1.83866 -16.169651 -5.119981 5.7165127 -30.344963 1.9791355 -4.947001 -36.53881 18.615427 57.768185 27.439487 2.7147732 17.430748 -26.296148 5.738121 51.726326 -23.34785 11.681078 -22.09187 6.322752 -40.92388 -16.84601 3.2239137 -2.00648 1.8844897 11.786755 24.25476 42.618656 -15.810182 -15.170067 1.6660899 22.532043 37.86325 52.698963 -21.874126 -13.075177 3.455778 -24.2102 -10.550932 -43.227337 -1.4869564 -4.881579 16.98303 40.208508 -6.4089293 7.541209 2.0089877 28.675982 -17.426235 62.810883 -12.7595 40.089554 -17.699205 -11.751722 -48.818848 13.435755 -1.7915163 30.908007 26.18981	Bivalirudin is a synthetic peptide of 20 amino acids, comprising D-Phe, Pro, Arg, Pro, Gly, Gly, Gly, Gly, Asn, Gly, Asp, Phe, Glu, Glu, Ile, Pro, Glu, Glu, Tyr, and Leu in sequence. A congener of hirudin (a naturally occurring drug found in the saliva of the medicinal leech), it a specific and reversible inhibitor of thrombin, and is used as an anticoagulant. It has a role as an anticoagulant and an EC 3.4.21.5 (thrombin) inhibitor.
6439493	-2.1416616 4.663794 -2.6663218 -2.8926055 0.98381025 -6.671966 -4.7086344 2.530332 -1.8513498 0.74570346 6.9719515 -6.6177373 2.9260848 9.7723055 5.672012 -0.66262585 4.1515875 2.5787342 -10.277478 3.6420586 -2.4857812 -4.6569366 0.50621176 -5.4934783 1.7824192 -1.3450974 -0.31546906 8.047095 -1.7281294 -3.3532908 -0.357061 -2.0104463 3.5445242 2.6959908 1.2142833 4.0244403 2.0790234 1.7360771 1.0538232 -2.112699 -1.613561 0.5723324 1.248169 -6.4542437 0.24266118 -2.6324203 7.2635374 -3.1321206 1.1563606 4.384583 6.04813 0.96880215 2.7037234 3.7286932 -2.9227595 0.9691187 -7.000122 -3.9529028 -1.6980876 -0.50971377 -2.629158 -0.6292725 -2.179059 1.0414659 -0.70029914 0.45342156 1.0826585 1.6601245 -2.8600419 3.6508646 3.6104999 -0.958914 -0.16321692 0.32506365 -1.6746064 -3.9550686 -6.529689 9.294603 8.689526 8.089386 2.4894378 -3.9039402 1.4627186 0.33395964 -0.59285265 -1.8084679 0.14021584 -4.2797627 8.479164 -3.4888685 -1.1559467 -5.877498 -0.057344392 -0.29092157 0.49933928 1.641585 1.291964 0.7222031 -6.4155774 -0.011030963 0.3800142 -6.6756763 -7.36423 -2.021038 4.6559043 1.6135767 -0.47749197 -3.151851 2.6717849 -2.0828369 -3.302232 -3.1702206 -2.8986187 -2.232434 6.314172 -2.9011128 1.5947982 -1.6099392 2.1485295 6.5303416 3.3536136 -0.24493101 -5.37168 -2.0571024 8.706084 -6.9168816 4.254818 4.8849797 -2.5719812 1.9946097 2.6196992 -0.038501512 -8.104319 -1.8230484 8.837516 5.912039 -2.2283895 -5.181032 2.8508043 6.677542 -2.1390781 -0.6584877 -0.62984186 4.1442723 8.6463995 -5.808819 -2.4694772 0.9833742 -6.275732 -0.005407147 8.797918 -4.6557393 -14.943193 3.465113 -2.5688128 1.0329226 4.515427 0.25594854 -1.9945393 -7.0110197 -0.6254139 1.3058732 -1.5061038 -2.918623 7.2287827 -1.6585265 10.675145 4.249449 -2.049985 -5.163234 -1.5857629 1.1811795 6.3454547 -2.2197597 1.5520444 -1.5984311 3.947839 -1.2846113 -3.2233567 4.761378 4.31818 -2.6183565 -8.813151 -4.8586583 2.1395595 -2.3195946 -7.6138167 2.9450188 -0.6542058 0.37890434 5.467975 -0.13795465 0.8658366 -0.022442363 -6.4408503 -0.51252896 5.4320154 -2.8306613 -0.4760643 -0.7112899 1.7459927 -9.5272255 1.9976584 2.6993675 0.42865914 -0.072185785 -0.6386966 -4.685814 6.4029016 0.2525263 -0.20187208 7.5340633 2.1239548 -1.1851773 3.559617 0.03608823 -0.3615226 3.1952877 0.12903772 -3.2464974 2.7112975 -7.521193 -5.145288 -0.9887542 -6.3591604 -1.1016022 5.757058 -4.027602 2.3320413 -4.476379 4.5562625 8.33849 4.9652677 -2.2306626 -3.4025934 -1.2838982 -3.1195123 0.5761638 -0.17278017 -3.7222843 -0.3712759 -6.5460463 -5.6938643 -0.24934411 1.5734088 -2.0872843 2.2825387 -0.08083265 -2.7627158 1.9053451 2.6302583 7.671491 2.5392811 0.9880212 -2.777269 -0.93734425 3.5870678 -5.003853 -0.59148973 -6.124344 0.21912806 -5.8756933 -5.6371818 1.957004 -7.218359 0.02943319 1.1802926 1.4381441 1.4078805 4.4873056 2.7736342 -2.3643618 0.579832 10.409311 6.708493 -2.290858 4.4889317 6.6284466 2.0461657 -1.4280831 -10.27231 -6.699747 -4.887259 7.4182124 5.2838697 -4.5996265 2.2713196 -0.56740993 7.106881 1.7743095 -0.5892325 1.9257137 5.605328 -1.1577768 3.2681851 -3.6216795 4.550446 -1.514339 1.9496183 4.259609	Thunberginol F is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a 3,4-dihydroxybenzylidene group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a gamma-lactone, a member of catechols and an isobenzofuranone.
188496	4.1192226 4.4666204 -1.794557 -3.6398354 -4.6187086 -2.4680943 -4.736582 -0.98030865 -0.8276081 2.8703444 8.516281 -7.564685 -0.40779144 11.277605 3.5487525 1.2831228 8.479534 -0.40582627 -7.2301173 4.221555 -4.370593 -5.824236 -4.199902 -1.4932806 -3.4612756 1.2683853 -1.3826017 11.558408 -1.3402009 -3.1460662 2.911127 -0.3120637 0.06073469 5.352716 6.517498 1.3349758 -0.12434541 3.0350332 -3.093622 -0.9587296 -4.811802 1.2736496 7.022637 -6.073684 0.5968226 -1.4623274 4.7200136 -3.1358767 -0.7420713 4.1625457 4.86554 -3.2885926 1.3315076 1.0657505 -0.6578447 6.7887716 -1.8687443 3.8249722 -1.5357447 -1.2108085 1.7640069 -4.838767 -2.3675523 8.795687 -1.6987242 -2.5686119 1.6170027 4.0088344 -1.0600009 -0.8685186 -1.926317 2.6460736 -3.9028976 -2.6449494 2.5061843 -3.223024 -1.2278235 9.5791025 6.794693 7.056562 -1.2116201 -0.8757584 -2.0212524 5.8518524 2.411398 -5.504061 0.77598333 -5.4138103 12.727951 -4.6797085 1.5963721 -3.6308756 -5.0461545 0.9487435 -0.27568132 6.8185215 -1.6793227 3.4219787 -6.0807586 0.19959684 1.4814934 -10.349622 -6.044592 0.5644397 4.4042435 2.5311136 -5.1604533 -6.150396 -2.6086664 4.446402 -4.881103 0.2830295 1.724816 -0.58030164 7.3793454 -4.530913 0.6389212 -1.2560831 2.9229789 7.5343614 1.6563379 2.6909225 -3.4168916 0.18288305 7.7404027 -8.537508 7.125009 3.7978806 -1.9383299 4.6758122 2.121962 0.91491014 -10.531469 -0.7983646 8.170786 4.557687 1.1826243 1.7574914 6.461171 6.376974 -5.7523737 -0.96096367 -1.1571097 3.075889 0.53456336 -6.783085 -6.507784 2.250117 -3.202258 1.1305504 -2.107309 -2.3673973 -9.748096 2.9784617 1.068374 -1.1890378 3.4113116 1.8333143 1.4875787 -5.3586206 -1.0607885 0.62088925 -4.4897237 -4.339918 -4.3364716 -1.5155307 6.608097 2.6047513 -1.6190565 -4.0039644 -2.3429675 3.6873016 1.2576692 -1.1276345 -2.3631659 -1.7737725 -2.1102808 3.9289756 -4.2490954 1.6685351 0.1615927 1.2112061 -6.8328514 0.009935018 5.093099 -0.9947573 -4.5823355 3.3869593 -1.6095781 2.9847522 5.555272 3.0727465 2.811856 -4.911256 -0.6647315 -1.2559594 4.993548 -2.3035088 0.6257874 1.6040422 5.5653872 -0.63702303 4.291724 4.7357235 1.790599 2.9052796 2.476603 -1.1603262 2.7234836 4.249642 -0.29773858 1.1214972 -3.440874 -2.8288102 3.5879235 0.35740736 0.9627955 -0.32936335 -0.7346693 2.1070893 5.162624 -5.8054843 -3.9750452 -2.6312993 -2.3081965 -5.269185 0.91124475 -1.3138049 0.6864391 1.2533947 1.5658218 3.3961205 3.0384963 -3.2404299 1.2843055 2.2779613 -0.050517794 1.1100839 -0.44400433 -6.124 -3.5904372 -3.3457868 -4.6564264 2.1410098 -4.0298977 -1.3468637 0.4172778 4.287684 -3.116977 -2.424811 1.8320514 4.0000196 2.548461 1.0020876 -1.9613928 2.645845 3.6786144 -3.2147539 3.206791 -2.0016618 -5.7350693 0.26556116 -5.303659 2.496135 -7.2180204 -2.1142852 1.8569523 -0.90063155 4.0045447 0.91934043 2.4522457 -3.3348324 -2.9157972 10.543032 7.055277 -3.7438107 1.2717851 3.5544143 -2.9500678 -5.2282877 -10.635942 -5.1094007 -4.3595424 3.527008 2.7259817 -5.654611 -5.387026 -0.11248963 7.4277487 2.700981 2.6382427 -0.27062514 9.482195 -0.17851676 -2.8693368 -9.697607 0.28868675 -3.131184 1.0118608 5.1922526	Lanigerol is a diterpenoid of icetexane type isolated from roots of Salvia lanigera and has been shown to exhibit antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a diterpenoid, a carbotricyclic compound, a member of phenols and a tertiary alcohol.
146170789	-0.24041945 6.976992 -2.39409 -2.7685022 -0.47624582 -0.84594405 -5.279279 4.8976555 0.1470737 1.6568834 4.4380937 -7.789571 -0.1459022 11.225636 0.1529529 -3.7010574 1.5100054 2.0990188 -10.399014 2.8158023 -4.5564303 -2.4459472 -2.9155746 -4.82721 -3.384372 0.57244396 -0.245206 5.292301 -3.01289 -4.980268 0.9256765 -0.4971546 1.9546944 5.680709 4.5221667 4.95859 0.6403657 3.519946 -1.4231368 -0.6398016 0.30877212 -1.126188 -0.1578905 -2.9580297 -4.8846292 1.1394188 4.1637635 0.21120417 1.9764409 1.36842 4.466818 -0.09155548 1.7141957 4.426649 -1.1166438 -3.599245 1.1761326 -4.926294 -3.0570965 -1.9750103 -2.3121305 -1.5493538 1.0468283 2.7514973 -1.6568587 -0.42368907 -0.49458483 2.7425928 -1.2159135 0.93487203 1.5562809 -0.48445725 -3.2557547 -1.8348098 -2.6881683 0.11918935 -1.9180063 6.366191 5.2989902 4.944078 -1.4713248 -4.221981 3.5961518 3.699905 -1.843682 1.3859861 3.2853334 1.7006518 6.6641507 -5.6923456 -3.6269176 -1.3025848 2.359512 -1.2298193 -1.1670806 3.141633 0.46365806 0.68700475 -0.8657881 3.5295517 -1.5424019 -2.124544 -5.891751 -0.83225685 1.7334783 -0.132976 2.9315767 1.9590861 -0.4552672 3.7332003 -3.1918585 -1.4428313 -4.2824636 -4.6877933 5.930016 -2.1575632 1.4872723 1.7395495 3.2543838 6.7401414 4.3947062 -0.14478464 -9.1827135 -1.208112 4.222373 -4.6338377 8.673017 3.3191235 1.3309232 4.2290096 6.409217 -1.0751493 -7.749237 1.8608587 10.034304 1.0444816 3.058021 0.26852605 7.419097 7.383957 -2.2663746 -1.9172051 -0.96987766 5.5367203 7.136447 -4.035293 -4.005086 6.4004545 -5.9646144 -0.23050392 5.603595 -0.15174536 -11.331697 0.71445984 -2.2930238 -1.5058144 5.9329214 3.4899657 3.4011047 -5.157609 -1.764883 0.6831601 -8.742985 -3.262477 4.433084 -5.591605 7.596219 3.936319 -0.4382221 0.80402195 0.100237325 -1.4207917 4.841623 -3.3003855 0.68447334 -2.0063682 4.6019754 1.9211643 -1.2958518 -0.038105533 1.6926289 -1.4683777 -1.4824917 -0.5320492 3.741633 -2.334667 -1.5279152 4.557464 0.67845094 -0.9796552 6.9506545 3.527863 -1.7420677 -1.4782512 -2.4061627 0.3732937 -2.1589148 -2.0382407 -0.10858825 -0.6429359 1.3071661 -4.870404 0.9325895 3.6018484 0.37143257 3.2451005 0.88854444 -3.5802495 5.2335496 1.6376597 2.33642 5.1525435 4.4270377 4.699055 3.4606981 1.5660614 -0.45430997 4.4632926 -1.3306224 -1.521713 -0.6643848 -8.892952 -4.972827 -0.835375 -8.312789 -1.8339725 3.3599074 -5.2915606 0.6287998 -3.8068805 -2.2126749 4.011344 0.083768584 -2.2240467 -0.64723474 -0.30102092 2.6187828 1.3142619 3.237742 0.35785836 1.0903826 -7.9374657 -4.3936324 -1.8723583 3.0442786 0.1735006 5.50129 1.1090868 -1.6840963 1.64546 5.7658253 1.4302328 4.0310135 1.3045464 -2.6262088 -0.8378044 2.8419 -5.129361 -2.0213773 -4.6629486 0.4503086 -3.9706652 -5.4206085 3.7439702 -2.4088209 1.4612122 0.092174694 -1.2419807 1.6950605 1.4045057 1.0474882 0.33448127 0.23604083 3.3590639 6.8223634 0.512814 2.690655 -0.6743337 1.0707219 -2.4490788 -3.5191388 -3.3828554 -1.8889393 1.7985561 5.3877516 -1.955808 -0.4227766 0.21705589 3.2756758 0.46295708 0.7443672 1.0833713 6.114528 -3.8633337 1.3446705 -4.2885995 1.0005267 1.991322 0.34717727 2.2612257	8-(4-hydroxybutyl)-7-methyllumazine is a pteridine that is lumazine substituted with a 4-hydroxybutyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine.
124202392	10.69455 22.156176 7.8569064 -14.967076 9.144246 -28.41009 -6.1335607 22.145798 -0.19615981 15.77216 21.061573 -22.623087 -0.8656086 2.958277 2.9030619 -14.373423 1.4299241 5.146006 -38.344067 10.31745 -27.448812 -21.552729 -17.528065 -30.199703 -18.801142 16.65411 4.8003144 24.02823 -14.184355 -19.136333 0.41851625 -7.180907 1.314844 20.486134 24.565554 13.886501 -2.825551 32.843422 -3.7112706 13.467323 -15.999455 -11.561843 -4.231795 -9.188587 -26.331743 0.9712277 4.3326306 3.2643557 -4.676833 13.931102 28.863558 2.9518 18.635382 15.732158 23.114624 -13.661436 5.4114146 -3.681296 -7.5353527 -14.008095 2.7313552 -22.988558 10.064732 25.398026 5.2891974 -0.18946382 5.988005 0.017465834 7.144336 -0.52000594 -0.6532136 3.6748176 -22.600552 14.157642 -4.1475506 2.7154803 -17.611582 11.969986 7.026474 6.6287107 -16.032381 -12.55379 -0.58224607 13.994026 4.7216988 -3.2810307 17.11567 11.931701 27.890862 -13.830424 -0.44829765 6.5315514 11.257402 1.0186868 -6.3482337 -0.27960467 15.625084 -2.0513766 10.786114 13.047588 15.295602 14.711138 -15.102942 -2.1571903 -11.743972 2.353336 2.22669 1.2163159 11.545626 30.67338 -23.12186 2.3203125 -18.793964 -3.1761909 17.230715 -1.7928623 -3.9752994 3.6196837 20.744783 22.737581 31.142574 2.4088054 -33.544987 -1.4428102 14.787743 -36.795174 33.759884 26.441925 0.411426 24.837631 24.875902 -7.9463987 -20.272831 21.72596 30.097881 -1.1829319 13.483844 2.6283288 38.892063 11.865156 -8.614664 -4.607298 4.549906 21.411098 37.582268 -36.87085 -9.588711 36.57557 -28.757046 4.141443 18.152807 1.3122146 -27.759697 4.337317 -11.238175 8.962899 23.803886 30.485878 35.656307 -9.304805 -21.665625 5.0085053 -26.251638 -18.563213 16.78371 -9.414008 31.769405 20.787424 -22.035748 6.753836 10.412481 21.360218 8.3867 -6.7407093 -1.5281601 -8.302322 37.042965 15.338495 -13.417306 -21.53293 2.8466978 1.1900308 -11.740087 -1.3495625 18.86059 5.6673265 -4.701598 -2.3620765 10.380817 10.26758 16.176044 25.93029 -2.3793905 -3.792119 -8.5754385 6.0545235 2.1284516 4.092603 2.6563058 -0.50949514 -16.672989 -11.459908 14.61304 20.132551 4.6029296 -5.789122 3.6477928 -1.6641697 13.217125 13.752673 -1.5904336 0.8253027 5.6147833 -5.7696204 -1.2761902 9.398851 -13.247757 5.7232103 21.73239 -4.726664 -6.503656 -2.6739511 -13.4086895 11.53696 -35.980335 -8.840711 -9.093968 -0.25725842 -6.6140275 7.5590286 -2.5379014 15.148018 -11.897431 -10.351209 2.7847302 1.8733879 29.332216 -3.7725594 -5.451558 -2.1749754 6.3084965 -4.3196707 2.9636247 -9.769429 16.667374 3.6035042 6.2858453 -9.454942 -7.7208815 7.281797 19.211262 5.766784 4.394983 3.018967 -2.0026555 4.9056 10.035349 -27.585331 -11.871905 -7.706613 0.3101378 -13.302052 -2.7291183 -8.157349 13.037544 -4.445173 5.8485565 -4.2837467 18.311237 -9.53566 -5.525775 1.5170671 14.221786 1.6424197 22.510365 16.047653 -5.2599845 -18.259052 8.73478 -1.75621 -2.4668865 -9.8204365 -12.686419 -2.431365 22.954216 -4.3465114 0.9693228 -7.1444616 14.077138 1.566929 25.194567 3.5494893 20.288256 -6.4389415 7.030339 -24.534306 3.411708 7.816821 11.084457 12.640664	2-hydroxyhexacosanoyl-CoA(4-) is a fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 2-hydroxyhexacosanoyl-CoA; major species at pH 7.3. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxyhexacosanoyl-CoA.
53982154	1.2043816 2.7727702 0.21154869 -4.3848114 0.7419646 -4.1513433 -0.9467878 4.2147017 -3.7406304 2.113131 3.2180552 -6.9558764 0.83396614 -2.1176307 -1.5929916 -2.465933 -1.3838019 2.6021736 -6.8560805 0.38496166 -4.576518 -4.027488 0.085595965 -9.039064 -1.885797 4.7072296 0.9126349 4.685615 -4.041822 -3.804699 0.56101704 -3.3598373 -0.13961224 4.4997396 3.9819026 4.630665 -3.4346592 8.547369 -1.5829283 6.025433 -2.15242 -5.191395 -0.38692605 -1.3895792 -6.6659403 0.27558497 -1.7612915 2.2839556 -0.7144132 4.9893975 4.5163746 2.869176 3.0876637 4.168726 3.4310513 -3.7300682 1.4299711 -0.43582237 0.85923666 -2.04028 -1.5953832 -7.63578 1.8814305 8.582131 3.1334138 1.198536 0.34740564 -0.88441235 1.4041686 -0.8010987 0.4663682 -0.67155266 -3.3244457 3.5389967 -1.6675813 -0.14089337 -0.7237303 3.422973 0.82690966 1.1778055 -5.0476775 -1.6968838 0.53482854 4.6595707 1.8116587 -1.812434 1.888293 2.4414496 8.118518 -2.9304771 1.8648207 3.4249804 2.8856857 -0.14608198 0.85453784 0.38077766 0.5728102 -0.5500404 2.0364633 4.614081 3.7123923 3.1512156 -3.8238897 -1.6450537 -4.8523045 3.0869412 -0.4793467 2.436993 1.5322242 5.53619 -3.217358 2.5891008 -4.934242 -0.8673183 0.64556706 -1.3215451 -0.5017746 3.3965132 4.285624 6.5352535 6.7200756 3.168396 -5.2980766 -1.0565017 1.8098234 -8.016578 4.894344 7.515341 0.053347252 2.867379 7.8718934 -3.2306166 -3.624714 3.0091891 5.1887865 -1.271492 2.3091884 1.7652187 10.029425 -1.0126603 -4.6698265 1.0126324 0.06291425 3.9688346 7.979686 -10.304684 -3.6419191 6.2339783 -4.4350553 1.6176659 1.6317139 -0.5967499 -5.1994042 2.4029152 -2.5251462 2.3649516 5.2750754 6.569461 8.792905 0.06534039 -6.516842 1.6096866 -3.451691 -4.973872 4.3150787 0.2649192 5.4070454 5.582789 -3.2624712 4.1140647 2.0787988 6.907076 -0.4112186 0.6086679 -1.9704337 -0.629486 9.984653 4.740905 -8.72668 -9.7230215 1.4506692 -0.064679146 -4.6406045 1.6415311 5.511055 3.3256598 -1.9629987 0.113464445 4.1681027 6.0541434 2.3589277 8.512459 -1.4723828 -1.2513702 -0.40018785 1.1910839 0.80016786 4.4991364 3.004537 0.26085928 -4.6505156 -0.1585798 2.1383328 2.4130723 0.76518184 -4.9473124 0.8309873 0.36843094 1.0594839 1.3702856 -1.5061507 -0.67062414 3.1134613 -5.2056327 1.0527153 -0.42754787 -5.8872676 -1.6643101 5.974041 -2.900446 -2.7884057 4.068491 -3.5631158 3.7249274 -12.092368 1.1685758 -3.9616752 1.2469103 -4.6972976 5.27837 0.21175969 1.9219484 -3.8286226 -2.7278297 0.8593242 -0.10052889 6.516818 0.29903385 -3.239445 0.33259934 -1.1233784 -1.6763773 2.2495854 -0.88947797 2.812666 1.3222656 1.3078501 -2.1835604 -3.4970198 4.077317 4.4719377 -0.099612355 -1.4535259 2.6585636 0.08192217 -2.0518243 4.1216974 -4.9089136 -3.884121 -1.8625765 0.88602525 -4.070791 -0.8497289 -3.0564802 3.0009162 0.3996623 1.6858268 -4.3648105 5.4722114 -2.66189 -2.4708138 -2.6988206 0.39888194 2.1206386 1.5879018 6.305471 -3.1162999 -2.7979798 4.080801 -2.886745 -4.198474 -0.80187285 -1.3406279 -0.8115561 6.437567 1.858632 0.9248952 -0.358936 4.425908 3.6898963 6.10178 0.6446223 4.629302 -1.3824471 1.0725117 -5.992771 3.1794164 -0.81548315 3.7284315 3.4839203	(2R)-2-hydroxytetradecanoic acid is a 2-hydroxymyristic acid having 2R-configuration. It is a conjugate acid of a (2R)-2-hydroxytetradecanoate. It is an enantiomer of a (2S)-2-hydroxytetradecanoic acid.
25087159	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Tungsten-183 is the stable isotope of niobium with relative atomic mass 182.950225, 14.3 atom percent natural abundance and nuclear spin 1/2.
3693574	0.27983275 1.3973686 -0.03798405 -1.9358499 -1.6157249 -2.773533 -0.16442569 1.7579458 -0.67953736 1.0240408 0.5357513 -1.6763653 -0.0520273 -0.98583966 -1.0714045 -2.53716 0.991828 -0.286741 -2.2086582 1.2010304 -2.0014527 -2.4008753 -1.4099722 -2.7871997 -0.44443065 1.2330413 1.365185 1.7561901 -1.1632874 -3.148059 -2.0432627 -2.4196165 1.0738335 2.9931235 0.8925026 1.5198659 0.034346744 3.0366795 0.4498207 3.91554 -1.8669907 0.032997847 0.74829435 -0.46535677 -3.2023523 1.0430647 -0.1310676 0.48680428 -1.2678206 1.0702024 2.1059802 0.50184286 1.6748381 3.082743 1.3769304 0.38398102 0.8634349 -0.9942115 -0.30226794 -0.56743866 0.82548213 -1.8544577 0.6258951 1.6143504 -1.2484936 0.32219103 1.4468964 -0.05832559 1.7838844 -0.49361387 1.755983 2.2185237 -2.188903 -0.6592719 -1.7584652 -1.5620984 -1.5658194 -0.099978514 0.10443091 0.9535639 -0.9383524 -3.1596482 -0.9587896 0.9291221 0.9180276 -0.69379866 -1.228469 2.5822203 0.29065835 -0.25410214 -0.8150833 1.7526727 0.17859823 1.5420504 -0.6631764 0.522372 0.8637072 -0.7134372 -0.62727463 -0.5927303 0.8560823 -0.72570723 -1.9074463 -1.8816559 -2.2206545 0.34895134 -1.040426 -1.1463902 0.4151831 1.330901 -0.8930592 0.009622777 -2.271259 -0.25431144 -0.07857916 -0.12506896 1.4708276 0.5085623 0.25056466 1.7304554 1.8883802 -0.46975976 -1.3767223 -1.0884753 -0.11891174 -1.6373385 1.8975359 2.229672 -0.23088896 0.5963188 2.0326912 -0.6517535 -1.7584552 0.5115038 1.800145 0.4943079 0.4282612 -0.03380786 5.5657597 0.57497776 -0.62858474 0.049201235 -0.05324799 2.8016572 2.9967394 -3.9499552 -1.0602859 1.8466318 -0.9809602 1.1091359 0.41541904 -0.18714373 -3.4503984 -0.29716408 0.098033026 0.32358223 3.1496391 1.9908543 3.2389963 -0.57123995 -4.946523 1.0143977 -0.6359855 -1.9213749 0.6365336 -2.9115348 2.8171847 1.6902757 -2.3241975 1.4230891 0.6125323 1.007184 1.1399858 0.7847636 -0.02385535 -0.37015802 3.2879813 2.2052414 -0.7726922 -2.3392768 2.331673 -0.9307708 -2.314884 1.4752573 1.903359 0.5768714 -2.1604784 0.9685601 0.27436095 2.136815 3.153469 3.090694 0.41543186 -0.442161 -2.1790853 0.52552587 2.0779388 1.8765439 0.61632943 -1.2084423 -3.2339385 -0.08950217 1.0660523 3.0686276 -1.0548666 -1.1158468 1.2274346 1.0043398 1.3145052 1.6510737 -0.20131192 0.6113808 0.0826745 -1.733609 2.8820677 -1.3053981 -3.032923 -2.161119 2.2188458 0.4961845 -0.2574214 1.694429 -2.519512 2.6091654 -3.5822635 -0.06958872 0.22017252 2.102555 -2.2098758 0.22748177 0.16219202 0.43828094 -2.2616718 -1.4873831 0.7750098 0.7141542 2.8567138 -0.562339 -0.99592507 -0.081406355 1.021514 0.2470775 -1.0908481 -0.19430703 1.2077777 -2.2709682 0.43730292 0.88362986 -1.5009863 -0.08289705 3.3114238 0.37871772 -1.6189276 0.5653741 -0.19331644 -0.16918275 3.0290298 -1.1459851 -0.6369224 -2.0028226 1.3409033 -2.7973325 0.312449 -0.35259497 -0.36536115 1.0421818 0.47723937 -1.0965204 1.6370137 -1.8812441 -1.5571909 1.1520945 3.7855327 2.8406587 1.1267918 1.3075815 -0.06617503 -0.7373264 -1.8887604 -0.8498607 -2.2707765 0.75818104 0.63993055 -1.6369765 1.8277483 -0.5741338 0.41971928 -0.55674535 1.9633585 -0.14317483 4.7181745 -0.12498019 2.0805376 -0.93417734 -0.40850803 -2.4826512 0.26778823 -0.053974867 3.3387456 1.781668	Succinate(1-) is a dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxy groups of succinic acid. It has a role as a fundamental metabolite. It is a dicarboxylic acid monoanion and a succinate. It is a conjugate base of a succinic acid. It is a conjugate acid of a succinate(2-).
71464603	-1.216616 5.3911366 0.6886962 -10.533497 -3.606936 -11.296648 0.6959637 2.3614852 -4.0788326 -0.23452151 4.800915 -8.859664 -0.30125248 -3.2371898 -2.3826346 -4.354904 -1.0470128 -2.7059577 -9.573599 5.9750752 -9.372432 -7.174409 -2.5563147 -7.1305227 -5.119762 0.68766314 5.6759667 4.20513 -3.678938 -8.09258 1.492947 -4.8327394 -0.7261681 8.609354 5.126614 6.5458226 -1.9099303 4.950239 -0.14953762 11.005198 -3.0095587 1.0512304 -3.0441816 -1.7200785 -10.608267 -0.7455029 1.1269367 3.7780266 -2.9455702 8.536804 7.5875583 4.1754913 -0.11682089 4.9831734 6.2434807 0.39617097 6.372621 3.2170594 -0.26846 -3.904049 0.008042991 -6.1030254 9.0816555 6.0572324 -8.790994 5.323547 8.229953 5.143431 -0.17176636 0.6968919 0.3987501 8.372394 -9.512512 -1.435559 -5.027643 -1.2653826 -6.6352105 -0.65121657 1.0814282 8.882617 -9.745602 -5.009021 -4.41646 7.9959064 7.0241337 -5.8628902 -0.8837075 6.2098513 7.6594353 0.7246882 -2.305504 -1.1626714 -2.688494 6.752933 -1.1149282 4.311362 1.3849931 0.5317311 -6.2832794 2.1284897 3.5608056 0.7007326 -4.4178233 -5.307151 0.08815848 -5.627636 -6.13622 1.350178 -2.4626253 6.148141 -6.9361033 -6.9215016 -7.243967 1.7341324 1.8456354 -2.789225 2.2983441 7.578028 2.2618794 6.5295444 2.9401717 -0.9541411 -5.6162806 -1.2045003 4.4666834 -7.578323 12.5649605 12.117841 -1.9741082 1.9903488 11.264182 1.9238472 -8.320549 7.7126665 7.3374205 -2.341346 -4.105534 -0.795029 15.695908 -0.6906428 -2.931703 -4.0542407 1.0133778 6.243543 10.994769 -12.915236 -2.8147705 5.5429497 -6.296822 -0.76645887 1.8522098 -1.8490453 -6.675545 4.346601 0.1266106 -0.63524914 7.6014338 4.456708 8.237445 -4.5430264 -9.872154 -0.07593608 -3.3833508 -7.4121184 1.0646396 -8.002532 13.95132 3.9127426 -5.1999054 0.77107006 -3.1663346 7.5069127 3.4193637 2.518209 -2.0306976 -4.022978 13.906917 12.506681 -11.758881 -14.20689 6.29295 -3.2659814 -6.000326 5.6053905 6.457291 3.5394711 -3.3097944 2.7178323 5.1351233 7.1115613 9.575968 7.866043 4.16145 -6.1790104 -1.288991 0.085366994 5.764267 3.7359703 2.2821667 -2.3725019 -5.447234 -2.8260968 2.7001557 7.034644 -1.9882253 -2.2719083 6.825504 3.8434389 5.8816037 5.085396 3.4164064 -0.6088755 0.019307151 -0.27192056 2.9690852 4.867645 -8.39987 0.34946084 5.5225024 1.1925638 -0.045944452 3.8305292 -5.5291386 4.495409 -10.204176 1.1071951 -3.4777822 5.046148 -7.883584 6.2213173 1.7124544 4.089594 -9.593658 -3.8203402 4.0661016 2.6319482 4.9511213 0.06851146 -2.9958727 0.50987536 3.4063635 2.4877117 0.14518459 -1.4120181 3.7852285 -4.424415 -2.3521786 -1.084624 -5.946527 1.3249291 9.216706 3.9816215 -1.7716736 4.2699947 -3.559691 -0.11388035 8.176185 -2.2624073 3.5593576 1.0497961 1.0977911 -6.9539156 -1.4716636 1.1812851 1.5497823 2.0709746 4.682151 4.524352 6.888742 -5.66188 -1.6496813 0.011454754 2.3315313 5.02393 8.984469 -1.9055475 -1.2942686 0.3639078 -3.6852264 -1.6934278 -6.752043 2.1617877 0.49698663 4.406067 8.1791115 -0.55517095 0.3601134 2.3615804 4.0946145 -2.77546 12.628496 -3.3197908 7.1896996 -7.1582785 -3.940387 -9.71144 -1.4012289 -0.34851095 5.9678392 3.1805394	Ala-Val-Asp-Ser is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-serine.
129011062	7.221851 12.16627 4.6110864 -13.016385 6.380128 -9.508854 -5.4554386 12.358917 -9.33 7.64827 13.478499 -14.314561 3.0983534 -5.82435 -2.0906224 -8.5917225 -2.7380002 10.774371 -18.914661 0.538803 -12.478755 -8.677926 -1.2984078 -25.011152 -7.4528074 14.852751 1.8606592 16.421207 -12.23383 -11.784849 0.9132825 -9.27924 -3.426159 11.730729 14.507022 11.65166 -7.7051983 27.474373 -5.224296 12.008934 -5.8461075 -16.404228 -2.530609 -6.1789293 -19.250984 0.5906526 -3.1411147 5.1043906 -2.0415072 10.468769 16.062456 7.18895 12.136259 10.208855 10.535322 -15.245221 3.5979676 -2.4819226 -0.23467818 -7.823938 -2.1107397 -20.160748 4.184539 23.492989 12.354865 0.5283331 0.6243248 -4.944263 7.745296 -3.7534153 0.10635609 -2.4669604 -10.201811 11.907944 -4.147652 2.7124827 -4.3603497 11.4900875 3.317506 3.2212617 -12.845407 -4.6163483 0.91121805 11.985221 3.171356 -1.2391142 8.321041 7.6200495 24.710508 -11.47175 4.0661435 12.03065 11.2221155 -2.6017425 -0.868276 -1.2007469 5.5527706 -2.4854252 11.70862 14.580344 11.857893 10.872862 -9.702683 -1.722857 -16.583689 8.383626 3.7717159 1.465656 7.220051 19.73 -11.417724 8.225009 -17.032475 -2.298124 4.7744236 0.37371913 -5.9921217 5.882709 11.488148 17.034851 23.81686 6.103854 -15.5853195 -1.0589145 9.1712 -29.760988 15.978839 21.404558 2.4380984 15.261177 22.075527 -13.563098 -8.716948 9.925978 14.569624 -5.1031117 8.853828 5.0751214 26.371925 0.44334435 -11.183404 1.3110596 0.31468788 10.223385 22.627764 -29.275566 -7.5230417 23.478598 -16.788284 2.8918483 7.509119 0.7037304 -13.382451 4.9352994 -10.178748 7.4369574 12.158708 22.487442 28.439224 -2.675079 -19.190247 4.1574206 -13.426195 -13.882808 17.184656 0.5395203 12.211859 17.014988 -11.826357 13.780146 9.0607605 18.038876 -1.9747382 -0.18371804 -5.132993 -2.3492994 27.969917 9.68927 -20.227045 -24.135553 1.9437808 3.6649654 -9.596633 1.8781095 13.971632 9.516414 -2.814901 1.0386969 9.8188305 15.631916 4.501316 25.812023 -5.3887105 -1.355634 -2.3337963 3.002295 2.6556063 11.915029 7.578493 2.7700746 -14.663195 -3.1883593 7.5643597 8.610367 4.364133 -13.09244 0.77414197 -0.27649716 0.84683394 3.3754494 -8.094712 -2.6332743 9.345973 -16.728096 -0.9481007 -1.2592326 -12.629323 -2.380071 18.462545 -6.3033376 -6.718383 11.42411 -9.521743 8.814092 -34.113693 2.4166036 -9.961677 0.46911213 -10.997875 12.75351 -0.14307702 5.7871494 -10.169597 -10.449362 2.7913628 0.25024223 22.662094 -0.18910527 -8.460504 0.6586819 0.6343682 -4.962219 7.417549 -7.415133 9.505558 6.625144 4.486783 -5.676062 -6.032955 15.300851 11.566544 -1.2622184 0.09045367 2.7612436 1.6559175 -5.147245 11.534657 -16.058243 -13.238035 -8.185198 4.71883 -10.869936 -0.80980814 -9.582346 13.44526 -1.4991083 2.2331173 -11.140721 15.219669 -7.6573095 -9.381534 -5.272028 4.577608 1.7173524 4.616504 22.034966 -7.6051316 -11.678029 14.211712 -6.3681126 -7.095095 -3.2861662 -8.338597 -4.595627 18.578785 6.726826 3.6707408 -2.953876 11.881318 8.691439 16.39223 4.6540527 11.576842 -1.2914324 9.05049 -13.345275 7.2838693 1.333612 8.1319895 10.846595	1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine(1-) is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-O-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine; major species at pH 7.3. It derives from a N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-). It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine.
5281761	-0.3589517 6.0676208 1.8183302 -3.0924838 0.16230378 -13.857125 -2.6034515 1.0870697 3.2768185 3.596637 6.099558 -6.914278 -1.1185185 7.470937 5.962608 -1.3452206 5.11547 -2.6872296 -16.34586 7.9105177 -3.9663622 -9.447331 -3.7068284 -6.5122566 -4.4187384 0.11324307 3.134685 8.342895 -1.3002961 -4.2032 0.20056602 -1.9259006 2.6952462 5.7886233 9.789862 1.7452312 -0.0068551414 5.433593 2.2543552 -0.10920635 -5.816667 2.5856287 -0.41774058 -2.6563175 -0.75853455 -0.43399033 3.200795 1.3262284 -0.019036502 11.769445 6.8024173 -0.48990873 3.5160792 1.2659775 4.815747 0.6717521 -5.731928 3.249667 -1.1759485 -1.123182 -0.23187096 -3.495432 -0.44807094 3.3513296 -3.4665666 0.547644 1.9544569 1.7678078 -0.113866694 -3.3092682 3.048399 2.2451918 -5.1546774 2.4173102 -1.848567 -5.2643294 -11.711308 10.465385 3.1364794 5.6788807 -2.5501575 -5.241915 -2.4872005 1.4467131 2.0776236 -2.1348689 1.5480477 -0.8697243 7.5637093 -3.6878173 -0.5646511 -3.9076583 0.59354556 1.80576 0.35173738 -2.5846562 5.1959805 1.2404828 -4.769989 -1.4246658 5.0412583 -3.2818422 -9.35899 -1.1478612 5.2729807 3.4624426 -0.5929598 -2.0785935 2.4775004 0.27620256 -4.411209 0.7748068 -0.23504323 -2.9241378 10.089967 -5.8326674 -1.4939743 3.4974651 5.2321477 7.003036 6.562476 -0.096571304 -6.653327 -3.3523505 5.980899 -11.966587 8.874758 6.7340784 -7.6506686 4.532486 0.6231483 1.2961766 -9.383013 5.2579956 13.398363 4.896861 1.391175 -4.901127 8.859209 9.396303 -4.079399 0.8818825 1.579237 3.1119587 14.578971 -8.574595 -5.289648 7.3338666 -7.9316287 1.4956846 7.529803 -0.19409212 -10.719755 3.3230422 -1.059885 4.1733303 8.947914 4.9660316 8.941536 -6.0820847 -9.411715 1.732289 -2.097599 -2.6083667 6.789813 -2.0081413 17.509779 6.6261005 -5.5972714 -2.2909362 2.7094004 7.8294096 5.9836097 -0.52759385 -0.93412346 0.54629207 7.746159 4.923573 -3.6592524 1.1585777 -1.2613173 -1.6891638 -10.402603 -2.0048263 2.113203 -3.195822 -2.2170012 -3.1525483 -0.4004117 0.18421143 6.650215 3.19873 2.2987678 2.7939606 -1.9274366 4.600862 5.9248376 -0.64112735 0.9604087 0.81757396 1.0635444 -4.090915 4.2637825 7.070301 1.3220394 -1.7296703 -0.7908141 -1.6378932 4.1015906 4.025935 0.47201982 2.2658377 -1.8807808 -3.2085047 0.194375 3.1386745 -1.8656399 0.74591184 2.5913713 -4.6550703 0.43378556 -2.3337767 -4.7790613 4.027423 -4.6118402 -3.4286072 -2.4200666 1.2604172 2.9188175 0.10744228 3.636221 6.2387924 2.2956417 -0.2548138 -3.8760574 -0.47001496 3.5116107 -0.3907036 -7.266672 -4.7498283 -2.1184464 -3.3022056 -2.275036 -0.89410937 4.898527 1.3090608 -0.739812 -2.8123891 -2.667357 0.8812674 2.8294632 5.511738 -2.6901176 2.8514807 1.4474247 3.1003957 1.4669381 -8.891541 -2.7399714 -1.2765702 -2.9817138 -5.9550047 -2.1038926 0.17066498 -3.2859435 -0.6218633 5.025616 2.3065274 4.6286974 0.88327646 1.3858198 -1.7214088 0.20887356 5.7479777 8.232171 5.7001595 1.4514542 0.76139987 4.384357 2.192816 -5.016205 -2.7544854 -1.6551585 2.903469 6.2261515 -5.38943 0.10412813 -2.7600818 7.6881256 3.8344488 1.9299746 -1.5817326 9.468462 -0.54424345 2.4005876 -8.213709 1.3930875 -3.0134618 5.3854523 3.9320862	1-caffeoyl-beta-D-glucose is a cinnamate ester obtained by the formal condensation of the 1-hydroxy group of beta-D-glucopyranose with the carboxy group of trans-caffeic acid. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of catechols and a cinnamate ester. It derives from a trans-caffeic acid.
1294694	1.3392708 3.1356964 -1.1799247 -2.4904156 -2.4784412 -5.022753 -4.0560284 0.83792186 1.447629 4.4420314 8.366763 -5.8807487 -0.16476108 8.686952 4.5744686 -0.18909839 8.74101 -0.4662686 -9.666187 4.4417152 -1.978497 -7.0562882 -1.6814876 -2.1540341 -3.4918458 -0.57741594 -0.68022066 11.399612 -1.7007667 -5.236888 1.3723258 -0.033475615 0.22858715 4.8920174 4.6203885 1.3617224 -0.4064208 3.887957 -1.5345372 -1.2038504 -3.2516062 4.9330425 5.633441 -5.7644267 -0.29953888 -3.7589264 3.478391 -2.2693243 0.5690354 4.8885317 5.749184 -4.546021 3.8862977 1.6157774 1.2712257 4.2894216 -4.0415463 1.0177763 -2.9864635 -0.47825557 2.2657123 -3.571186 -2.4420981 8.51232 -2.862564 -2.8188412 2.542954 1.6194855 1.3601658 0.4937877 -2.7949789 0.3691223 -4.6954446 1.5930334 0.9263197 -2.9241629 -5.4403434 8.247241 5.2441716 6.6598988 -1.3709935 -2.5642695 -0.73382115 3.9207 0.26112163 -4.3052235 -0.38247284 -4.251101 10.061997 -3.0099041 1.0952176 -2.7871678 -1.4492463 1.9806063 0.84690976 3.428329 1.5203661 1.3385155 -4.343143 -2.96284 -0.12717271 -8.135075 -5.4056516 -0.97209 4.274965 4.1901774 -3.6707647 -10.016104 -1.3727044 5.089425 -5.3189545 0.7282098 -0.38478678 -1.4457632 7.065962 -3.694122 1.5927823 -0.35502014 2.6613426 5.7206655 2.5935664 1.4102302 -3.3662958 -1.5692767 7.740181 -9.373671 7.9669847 2.7631798 -2.8719938 5.2371497 2.2765222 1.3929764 -8.103352 2.6711664 6.7466636 4.4489174 0.37581754 0.016817749 5.3683395 7.4415755 -4.204318 -0.85166276 -1.6600126 1.7264171 5.3411264 -6.6660433 -4.8914704 3.4143887 -4.790705 0.6643746 1.6390948 -2.1705315 -8.717055 2.177645 1.4186159 1.1366061 4.017439 2.4337049 4.883766 -5.355722 -5.1118813 0.38477498 -3.3721082 -2.5038838 -1.95438 -1.3819219 10.217399 5.482948 -7.096803 -3.4676478 2.688246 3.7891943 1.8732566 1.2980977 -0.1531953 -2.500252 1.4879398 5.649609 -3.2735732 1.1528409 1.0034745 1.2784145 -6.9526567 -1.4616239 3.5186036 -0.89895713 -6.8450146 2.2659414 0.6942233 2.2349575 5.440568 1.2108516 1.765008 -3.4306877 0.3798794 -0.12790757 5.49932 -1.23699 0.739631 1.3669314 1.1693374 -1.7149342 3.3938925 5.8031955 1.7503934 2.4817119 3.2447045 0.29454333 4.1926885 4.777525 -1.0399383 1.5052328 -3.0374753 -4.463595 2.972461 1.1989332 -0.34543055 0.5932566 1.1160111 0.22107767 4.561097 -5.046838 -5.5179677 -0.30832922 -3.3191032 -4.130614 1.4682624 0.79716533 1.9188136 1.5828782 3.0867999 5.562015 0.69105554 -2.8607843 -0.98238087 3.0809648 0.91304076 0.24802768 -2.0631516 -5.285418 -1.8424977 -0.27886796 -3.0888357 1.4766911 -3.381354 -2.7688332 0.90735847 2.6354358 -3.1903853 -1.7833704 0.6477725 3.0289736 0.64681005 -1.2340057 -2.1685836 3.6415439 1.5022533 -4.167781 1.9968442 -1.8903989 -3.2685347 -0.9587444 -4.898766 1.0004454 -4.627638 -2.828289 -0.9590667 0.0730566 2.8277829 0.27395314 1.6671594 -3.3350315 -0.04851257 8.49184 7.40918 -2.8062644 0.637891 2.4221127 -0.21953586 -2.6985743 -8.91 -5.3101583 -3.0019658 3.8140442 1.8296311 -4.8234468 -1.9439316 -0.6955326 6.3758035 1.4708353 3.464592 -0.28193742 9.821947 0.5573661 -1.3129863 -7.4327354 1.5147319 -2.3519678 2.3248847 5.794267	Tschimganine is a benzoate ester resulting from the formal condensation of the carboxy group of vanillic acid with the hydroxy group of (-)-borneol. A metabolite isolated from Ferula dissecta. It has a role as a plant metabolite, an animal metabolite, an antimicrobial agent and an antineoplastic agent. It is a benzoate ester, a monoterpenoid, a phenol, a monomethoxybenzene and a carbobicyclic compound. It derives from a (-)-borneol and a vanillic acid.
10895153	-4.066716 5.0511856 3.0877676 -0.9661794 0.564796 -17.80158 2.5042572 -0.5964581 10.328647 4.6881657 0.28971946 -4.3631864 -7.0823116 2.544805 3.6802847 -1.8693529 4.4708486 -8.886107 -19.997053 9.434672 -4.999115 -15.6466875 -10.555384 -5.228026 -6.934647 1.7199433 3.98738 5.48493 1.3106376 -7.197209 2.2977977 -2.3071609 3.2304163 8.40101 13.5957365 2.1784124 -4.511204 9.147445 3.5235415 1.1978724 -8.792321 5.0002804 -0.7455079 1.2016566 -3.795048 -0.24666253 -0.25083488 6.3040032 -1.5438787 18.87837 7.2585645 -2.533748 9.406039 2.5785503 14.535087 -0.330567 -2.8023884 9.656289 -2.4384694 -2.5562713 5.4575586 -6.311246 2.79281 4.4005218 -6.9458356 1.5678636 5.4833846 3.1654584 -0.5761548 -6.1691756 1.8395557 4.332401 -11.757785 3.0010955 -0.70563483 -5.5980005 -16.096033 8.750723 -0.07584822 2.038142 -10.481167 -7.572834 -5.8876896 3.2869525 5.6510167 -3.370326 7.9621644 2.4247308 8.193688 -2.4258616 -2.0079339 0.6219921 0.51142085 5.984721 -2.4167185 -2.6699347 9.358288 1.981722 -0.60564226 -3.4098258 8.945349 -0.61224484 -12.9317665 -1.194499 7.419557 2.2864282 -2.7116482 0.8976091 1.8256273 6.2149873 -7.7065353 4.417134 1.4731506 -1.3922323 12.652228 -8.86646 -2.974423 6.141073 8.820248 7.554759 7.4418645 2.4126732 -9.281234 -3.877362 7.0280805 -16.499275 15.699738 8.3986845 -10.687875 8.777545 0.7193948 6.187119 -13.220526 15.800167 18.651205 2.7746103 3.6396837 -2.9522808 17.292164 12.500305 -5.7207904 -0.58712393 2.593964 5.1764946 20.091866 -9.131577 -6.7650785 15.370391 -11.439946 1.0583608 6.887006 3.2475507 -9.888529 4.974929 1.1831794 3.658543 16.444277 8.907093 18.843636 -4.6007576 -17.87928 0.53185445 -9.089702 -1.7672404 5.5242457 -3.077889 23.932365 8.209947 -11.2212105 0.60096914 7.4594474 10.377842 8.291584 -1.010776 -2.6936374 -0.3066792 14.600059 13.765065 -3.7528315 -2.5939634 -8.402521 1.4394841 -9.36581 1.1059282 1.3801092 -2.4507337 1.2821505 -6.6061444 2.9597595 -0.43892932 7.704506 4.6416845 3.2203114 4.8118587 0.9832349 6.403982 2.352291 1.8317561 2.4673092 1.9368179 -1.2444432 -2.4922721 4.5074067 11.866806 3.3734555 -1.1227211 -0.12458387 0.2826321 -0.09866104 6.215472 2.1566026 -2.1853828 -5.499092 -2.6017406 -3.9149766 8.484513 -3.3996031 -0.4034921 5.115514 -4.3861156 -1.0225412 1.6786907 -3.0266364 9.007845 -4.2588744 -7.430972 -8.496016 3.807748 2.3189268 5.3213654 -0.6089901 1.8029745 0.5027775 0.6485338 -1.7065406 1.8479302 8.268769 -0.7953238 -12.375532 -5.81765 -2.0064557 -0.2772341 -0.71324676 -3.2952461 7.23989 1.3966278 1.8137865 -6.162911 -3.0933506 -1.5390098 3.8000388 3.6558268 -4.8123765 5.5163207 4.462666 7.2201576 0.93798286 -12.467154 -5.273284 2.6717632 -5.0666103 -6.080455 1.4106926 -1.5406064 1.5145867 -2.9782586 6.3453016 5.889082 9.843008 -2.8286967 0.61577016 0.586493 2.4622197 1.9864719 12.7174835 12.310318 -2.2059996 -5.7754602 7.210229 6.624776 -1.3564305 -1.1126223 3.3652954 0.5233964 8.836388 -8.356326 -4.3773603 -2.5611143 10.632703 3.09882 7.1515145 -6.962018 16.249878 -2.1543586 3.4975686 -15.297948 -2.7261124 -2.6099446 8.024666 4.4483676	Beta-D-GlcpNAc-(1->6)-D-GlcpNAc is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides.
25201660	-3.7475774 10.341484 3.9794073 -3.984774 -0.64079887 -27.298716 -4.5100317 3.718684 11.030396 4.0457587 8.201391 -14.227032 -7.4282174 16.955873 10.897242 -3.1961308 10.429361 -5.4533043 -34.45328 15.032032 -9.583503 -19.556694 -7.5726295 -12.070742 -6.706399 3.0988922 0.4948307 13.897988 -2.018319 -9.064964 0.030300409 -3.1827447 7.822672 11.933186 15.778736 5.310542 -4.1376095 12.782713 4.2944474 0.3977651 -12.32365 3.7817948 -3.88474 -7.6491604 0.5812953 -1.0431486 7.755905 0.5722368 1.9176784 24.683258 14.150464 -1.8253585 11.102697 6.791913 12.26831 3.4259498 -9.082589 2.3583825 -5.9586554 -2.1085534 -1.2585897 -9.956895 -3.4125922 5.6442175 -5.1183743 -1.0104774 5.615465 5.54386 -1.3721038 -1.4467108 7.2162037 2.4487417 -8.918019 4.8264694 -4.083268 -9.842311 -22.136335 21.855963 7.700578 10.683004 -6.1922975 -13.607447 -4.393546 2.6809072 6.694048 -2.0079765 5.1915364 2.094154 16.563679 -8.872511 -3.0709138 -7.920129 -1.4482251 2.13249 1.8919685 -3.0611649 10.372332 2.1724162 -3.9444377 -2.2325573 8.017623 -9.573587 -19.475271 -3.6646194 10.31582 4.4683514 -1.011659 -3.8320675 5.0461154 2.7659502 -10.600564 3.2658777 -0.40384018 -1.8268868 20.439486 -10.672375 -3.456483 1.2117739 12.725987 14.366621 16.045393 0.837168 -16.265684 -7.9336452 12.594869 -24.766064 18.962116 14.245426 -15.6965275 8.752345 2.7087975 3.2609859 -18.224754 12.134517 31.581497 12.49383 3.4019172 -7.2835355 18.939724 20.022959 -11.2136135 -3.013462 0.09578736 9.695177 30.812677 -15.214656 -8.683815 13.239103 -15.700077 3.105545 18.44996 -0.015792985 -24.494875 4.163968 -5.2774863 10.574161 23.28067 9.305968 16.292696 -12.345196 -19.561768 3.0169005 -9.140546 -5.5866814 15.71914 -7.544831 35.365597 11.407305 -10.043151 -3.0852745 6.667844 11.717526 14.177819 -5.339525 0.69611186 0.9066811 16.534573 12.035114 -6.2506957 2.4309428 -3.739913 -1.4619132 -19.670284 -3.3302057 5.6949863 -5.6892195 -4.058391 -1.4658244 1.6707044 1.3289766 12.008555 5.3834357 4.1639132 7.2145767 -8.710252 5.361436 6.6993084 0.044583857 -0.7211915 -2.187876 -0.24018656 -9.344612 7.771668 14.535971 1.9863708 -1.9432387 -4.2092776 -1.0426292 4.098005 9.644705 -0.6825633 4.4621477 -6.14014 -3.8986115 1.9202983 6.9080477 -4.397089 3.768484 4.9341836 -8.27534 0.31252822 -8.647071 -7.9483585 7.1063914 -11.1001425 -9.768847 0.79067004 -1.1099755 4.9841266 -4.5016074 5.096182 11.842562 4.831988 -2.217269 -6.918757 0.19547248 10.47467 0.07735078 -11.364457 -7.5117364 -1.1874169 -9.732518 -8.140494 -0.8596069 11.016457 -1.348123 5.4424167 -5.6417794 -5.3841014 0.20704406 6.5241847 10.35215 -1.4692835 4.8451715 1.8515681 6.585676 3.8456166 -18.936237 -3.8072138 -5.230826 -4.910026 -12.164471 -2.0691574 4.362251 -6.663259 -2.582716 4.5110984 3.6222005 7.975626 3.4690263 3.9682455 -1.4270964 2.7584765 15.142835 23.469528 11.586535 4.1725245 -1.9179295 7.5531964 2.988156 -9.12303 -10.670289 -4.5435834 4.837869 15.916869 -11.82331 0.13108623 -6.3220096 18.502945 4.9099765 6.2440863 -2.7681425 22.73924 -4.236714 7.5549793 -16.422482 1.1255338 -6.815538 10.405859 8.578635	Delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside(1-) is anion of delphinidin delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups. It is a conjugate base of a delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside.
9546809	6.2068157 13.115724 4.1462054 -11.014203 3.5594878 -10.909241 -6.6955843 10.385936 -7.7264557 8.495486 12.681695 -11.810759 4.111935 -3.3947437 -2.3497267 -6.8893294 2.8153694 11.368168 -19.8127 1.3934877 -8.079832 -5.719176 -1.0082921 -20.506952 -7.439268 10.707916 0.08606784 18.3352 -11.108529 -11.434253 1.2078321 -8.013029 -3.2311919 10.693866 16.951195 9.83861 -6.3757243 23.226942 -3.0445147 9.576063 -3.2663586 -13.006262 -3.4143193 -7.541692 -19.436548 1.5597767 -2.3893445 6.3230453 -2.2800832 9.980741 14.244421 6.181765 11.255979 9.929073 8.759471 -13.505794 1.6059886 -2.6392345 -1.8671503 -8.799103 -2.715347 -17.436424 3.7243366 23.358517 7.5808077 2.2854826 1.5467869 -3.393432 10.523958 -3.5820513 1.6208714 0.23439473 -12.193345 10.027681 -4.236817 2.9822013 -6.7707653 13.664383 5.1415453 5.06361 -11.504369 -2.2165394 0.5471991 12.851963 2.5332096 -0.5366676 6.6222806 6.8609166 23.407036 -13.107504 3.2401597 9.285697 11.888716 -2.3885326 -2.7790344 -2.2149355 6.2185345 -2.396336 11.678118 11.116374 10.807939 8.655113 -9.788496 -2.2487323 -15.960123 7.05508 4.0246706 -1.2390664 7.127464 17.811138 -9.593157 5.742871 -17.534815 -3.1079059 2.8061764 1.0972097 -6.6229753 6.552932 11.51042 15.483122 21.904396 4.827534 -10.483978 -0.34166825 9.593287 -30.237635 17.374327 22.187948 0.16347879 16.67565 20.92098 -11.680323 -8.813031 10.461799 16.657074 -4.783561 7.4487653 5.6736913 25.430487 5.1433325 -10.30142 1.0871352 -0.137815 8.861188 20.608225 -28.688412 -8.039226 22.763245 -18.80603 2.6180396 5.9362493 1.2039253 -15.321042 4.269318 -8.590771 7.8911095 11.976715 20.880693 28.752525 -4.768415 -21.343485 4.6823745 -12.332572 -12.440196 14.341897 -0.7899748 13.289202 16.93179 -11.404254 12.5687895 9.754041 16.156908 -0.77592367 1.9131703 -4.557316 -2.251983 26.644955 9.182658 -18.308056 -19.705587 1.810786 2.7361565 -8.623565 1.132954 14.053457 8.677103 -2.354055 0.23480943 8.892104 13.08396 4.8610783 24.837294 -1.7590432 -2.7843518 -0.39116 4.1087027 5.489836 10.9825735 6.7974987 3.409975 -13.299019 -1.8943691 8.012704 7.3453584 5.197935 -9.7173195 0.8944122 -0.3768661 1.7936949 3.6449535 -8.462871 -0.60047984 8.288388 -16.39316 0.6257499 -1.2953911 -8.770657 -4.114349 18.40471 -5.006081 -7.084262 11.543931 -10.550866 10.210046 -32.42142 3.0903013 -11.552329 0.7716968 -9.81347 10.335172 3.948726 6.0092893 -9.025566 -9.730575 2.464482 2.3615055 23.21674 -2.1996403 -9.896712 -2.5122797 -1.4465413 -2.496548 5.9621844 -5.1149516 6.5034657 4.615196 2.109853 -3.538383 -5.5126967 15.741664 12.158211 -1.3968279 -1.1793624 1.7143259 4.2859125 -4.8851466 11.99003 -16.054287 -11.138095 -6.9551396 5.025935 -10.509774 -2.1670485 -8.370532 13.031656 -0.783056 3.4478536 -8.574753 13.120892 -7.252092 -9.1585455 -4.128757 4.8017025 1.142241 4.8124504 23.597542 -6.8068256 -10.672377 12.3616705 -5.7636094 -7.160672 -1.2180457 -7.875946 -3.8306794 16.077484 6.286007 4.2390237 -6.735345 11.7174835 8.907821 14.476747 2.6736555 11.857967 -2.8184636 9.0767355 -11.038149 6.2543015 1.5447328 5.483313 9.8096485	1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both acyl substituents are specified as (9Z)-hexadecenoyl (palmitoleoyl). It derives from a palmitoleic acid. It is a tautomer of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine zwitterion.
165271	-2.160145 2.4492562 0.24186678 -2.3542893 1.6748726 -3.7911687 -3.2991068 1.4698273 -1.2341565 0.59352887 1.5289332 -3.6335642 1.1331823 2.3403718 0.6639174 -0.47250974 -1.1356792 0.77667546 -6.046456 2.962249 -3.4947321 -1.074225 -2.3182232 -2.4117804 -0.8781866 1.5501868 -0.8471925 1.9300913 -1.8072822 -2.2054386 0.5500959 -1.2389112 0.9753966 0.61550677 1.5429078 0.6864393 0.29687956 2.1959844 0.7882527 0.91288483 -1.3445612 -1.6968396 -0.81610674 -0.63056195 -3.0913327 -0.62644124 0.99729407 0.8518379 -0.7549619 2.315702 1.318741 0.5046312 1.6354584 0.84763765 0.37516892 -1.6651522 0.7982979 -0.8566452 -2.6296191 -2.2088077 -2.1483042 -2.1397889 3.1719973 2.5150433 -1.7865715 0.9657603 0.2324739 0.4825377 -0.5853746 0.22703503 -0.9219283 2.8732352 -1.8025907 -1.4932377 -1.7372572 1.4127817 -1.9919257 0.69989586 0.9816326 3.5332112 -0.48604116 0.5292705 1.0618111 2.143464 0.314097 0.2912064 4.455684 1.0259839 3.1107745 -0.24219893 -2.1479216 -0.7820741 -1.3217995 -0.55944735 -0.37658888 0.90434396 -0.9258131 1.9221932 -2.7349634 -0.49766827 0.5262859 1.1135921 -1.8253814 -2.161972 0.9923414 -1.8235798 1.7183981 0.08269848 -0.15687972 1.250737 -0.4995023 -3.2536907 -1.615078 -0.85659647 2.916846 -1.8471179 2.5080574 1.8867289 2.928637 2.737564 1.622241 -0.14121225 -4.6961613 0.87850565 2.115396 -2.6780028 3.630819 3.3942587 1.8574721 0.5847844 4.3124733 0.4969887 -2.835016 1.8741033 4.7793484 0.92500156 -0.4042139 -2.3291543 5.553653 2.6012769 -0.835499 -0.09573518 2.166162 3.4269695 4.993446 -5.3588295 0.045289367 2.4024575 -5.1492677 1.4673173 2.9026027 1.2007003 -5.802328 -0.4122121 -0.8768854 0.16148196 3.8225687 1.7524083 2.7502913 -2.6542056 -0.84735316 1.2475095 -2.7151916 -2.900062 1.9736803 -4.538411 4.486961 0.58420825 -0.037998885 0.26862267 -2.1719418 0.27128142 2.811935 -1.5237758 0.26613382 -1.9356284 3.7757623 1.9086189 -2.0872395 -3.6389184 2.1089654 -1.4229345 -1.5354733 -1.1856122 5.433551 -0.83636296 -1.4456558 1.2479562 0.9106353 1.1573458 7.1970267 3.018891 -0.7336683 -1.6860197 -2.2965412 0.595137 -0.068857834 -0.26184234 0.13057211 -2.5105486 1.5344465 -4.0940285 2.497678 0.59095806 0.09457314 1.442561 0.5037644 0.56238955 3.1099415 3.1027527 1.3436848 2.705835 1.0472511 1.7122053 1.3664039 1.8728989 -1.8630072 2.6008606 0.8225739 -1.0899081 0.39012897 -3.1808925 -2.2515388 0.56983393 -4.837663 -0.5701902 -0.3796222 -1.8172437 -0.37409735 -0.4501416 -1.8608024 2.7519896 -0.64265865 -1.9812711 1.3582796 1.1937776 1.8246962 0.7981007 0.6236175 0.8167065 1.08224 -1.9456868 -1.2618312 -0.8067792 2.6360605 -1.1201719 0.5197319 0.053038895 -1.2406975 1.2770983 2.3716326 2.1357725 0.071830586 0.9475107 -1.8763262 0.78343594 2.5722692 -5.187063 -0.049573895 -0.35796815 -1.2380013 -1.6654502 -0.5211931 1.0410626 -0.13007018 -0.3658203 1.2119843 0.74831384 2.2552683 0.0579586 -1.0228807 0.9147556 0.24635616 2.3166032 5.244323 -1.6461369 2.0045846 -0.21793622 -1.3548143 -1.4341431 -0.38273376 -2.521723 -2.1349287 1.8737661 4.025635 -3.2240417 0.613284 0.22977315 1.557921 -1.9631507 3.848165 0.32719666 1.7961526 -2.2041802 -0.4222086 -2.4336638 -0.2239057 0.5143786 1.2466791 1.1749806	L-histidinol is an amino alcohol that is propanol substituted by 1H-imidazol-4-yl group at position 3 and an amino group at position 2 (the 2S stereoisomer). It has a role as an EC 2.3.1.97 (glycylpeptide N-tetradecanoyltransferase) inhibitor, a human metabolite, an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a member of imidazoles and an amino alcohol. It is a conjugate base of a L-histidinol(1+).
68844	0.021775022 2.3110447 -4.575642 -0.51222986 1.3094052 -1.2792174 -3.9479418 1.6276457 -3.1287515 2.1904728 5.7740474 -5.594127 -0.76457083 5.4735565 1.1911833 -2.9607556 2.4273052 0.7157619 -8.305407 5.0392275 -5.032135 -2.8767354 -1.9982809 -4.8249745 -2.2467887 0.9792965 -1.1270092 4.3728566 -5.0455217 -3.5585947 -0.35074845 -0.775583 1.6214005 9.600602 2.587349 3.26969 -2.6619267 5.0069838 -0.87451196 -1.2403605 -1.0247145 -0.583318 1.3081303 0.24977838 -2.8058891 -1.1496572 5.822444 -4.983006 -0.94398594 1.8893957 4.5149884 0.46586895 5.1783533 3.4228911 -1.7416635 2.739915 -2.7951338 -1.1092407 -3.806128 -4.717008 1.1243016 -2.276148 0.66510737 5.7702775 -2.84586 0.8349285 0.69072413 1.7463374 -1.0753727 3.1391883 0.85354984 0.97299576 -3.8349605 -1.1875722 -2.307027 -3.2490377 -5.8720746 7.641586 8.930115 7.23042 -1.0603973 -3.6606624 -0.1781567 6.6399045 0.27355802 -2.3370886 -0.3204912 1.1160342 12.759305 -3.1859386 -2.849068 -0.9332205 -2.6730716 2.4889545 -4.11604 3.485095 4.3029537 -2.491247 0.48812622 4.989597 1.3329741 -3.883167 -6.4997473 1.03314 2.5597827 0.892174 0.5661627 -4.477844 -0.69369465 6.6447735 -7.3401847 0.16206793 -4.278132 -2.9195797 4.2829995 -1.1573571 1.6522585 2.1144197 0.20883016 7.7085876 3.7300816 -2.176549 -6.8126054 -1.9798144 6.4199343 -8.04508 11.037716 1.775998 -0.018493623 6.6247573 6.1387124 -3.2338974 -6.546445 6.810307 7.925024 -0.2310668 4.3241925 -1.7396853 3.825629 5.37562 -4.0384793 0.55969024 -0.37908524 1.5798392 8.583104 -2.8437974 -6.279288 8.697958 -5.2710853 -0.2335277 5.0485682 -2.1059465 -2.12006 0.33908847 -2.7614222 -0.55100054 5.062451 1.7786261 2.809543 -4.863112 -3.1642454 -0.97104114 -10.641489 1.0500689 4.197876 -4.7730527 8.802092 6.0108085 -5.2557197 -2.577385 2.5089347 2.3509388 6.623233 -1.1479269 0.99783975 -1.7549859 6.4291058 5.38178 -4.339257 -1.4293616 1.085056 3.9821692 -3.4859152 -2.736633 3.7199972 1.7160105 -2.4013093 3.1155396 1.6201742 1.3307412 6.8604016 2.5603936 2.0945334 -0.19731769 -2.034596 -2.7161388 2.0555508 0.64691997 0.84350544 0.2876873 -0.3187949 -8.004295 3.2805846 4.2271404 0.8816214 1.7702107 -0.315073 -0.5121904 2.3044395 4.341621 -2.9177294 3.40253 3.2860909 1.1181407 4.888272 3.3148549 -1.9760507 0.660148 -3.9495053 0.10668765 1.8550787 -6.720138 -4.0328674 -1.6354809 -7.0991244 -4.714435 2.8822186 -3.622251 0.45696142 0.24516478 0.8658216 6.7979856 0.6354321 -0.6533859 -0.2852465 3.0828743 0.19641253 1.9920532 -0.4526104 -0.32138768 1.852669 -6.9072375 -2.3530207 -0.112512335 -2.405608 -0.8104162 7.2368774 -0.5243773 -4.1549067 0.9214114 1.910374 4.045466 5.348785 1.3281972 -4.908051 0.16801277 3.2732837 -5.5610323 1.42927 -5.3180203 0.69255483 -2.1907632 -4.3961024 1.0771601 -0.47717878 -3.6354418 -0.4174307 2.375092 4.034297 4.728085 0.7743003 -3.6195908 1.6730021 6.420631 7.638086 -4.1957746 0.74664265 0.9454431 1.3660605 -2.668623 -7.236076 -5.9818277 -5.193048 4.9302588 8.084587 -3.7481112 3.581789 1.3276968 3.976299 1.5518967 6.2399936 -2.7323477 7.9059033 -2.2333632 2.4376132 -6.310012 0.88306075 2.4704728 1.6891631 2.724625	Brinzolamide is a sulfonamide and a thienothiazine. It has a role as an antiglaucoma drug and an EC 4.2.1.1 (carbonic anhydrase) inhibitor.
6430107	2.3057332 5.6798844 0.87279826 -4.0441566 -1.2683206 -3.304332 -4.5645885 1.4924632 -8.563001 6.690844 10.118836 -4.972947 3.898215 1.7903404 1.4108796 -2.9917526 3.983548 5.8401585 -9.252857 1.0963279 -0.7075262 -0.7257587 0.7265632 -7.0655637 -4.3618746 4.7417274 1.181842 9.651111 -3.519816 -4.5629196 0.34151274 -4.576076 -3.02307 3.695752 11.268916 6.498522 -0.7332338 7.9771013 -0.64349115 4.39619 1.8110995 -8.625187 -1.5859711 -1.2628253 -6.749255 2.9362364 0.20001867 1.1980617 -2.2592573 3.659839 6.711152 4.179594 6.455044 4.0491805 1.9763697 -4.986887 -2.2184343 0.1531679 0.21025819 -3.3151696 -0.118942805 -7.2086954 -1.053835 10.001689 3.2379525 1.1642146 1.1549053 -0.050153613 4.3438888 -8.320347 2.9869332 -2.0547342 -2.7703073 2.0670931 -0.5034466 2.9012685 -1.7192056 6.5693746 3.4389973 1.640857 -3.590133 0.94843197 2.4736714 8.3680935 1.3023936 -0.17448922 -0.6382536 -1.1579508 8.370912 -7.091362 2.1947446 3.893033 7.3446774 -2.7277284 -1.900237 -1.343809 -0.7001875 0.8453657 2.6361465 3.4834177 3.544888 1.5797846 -4.296235 -0.29080707 -6.605293 4.9386835 0.1203561 0.98680615 4.355902 5.688307 -4.5622373 1.5405955 -9.4728 -4.0858073 -1.069774 1.650794 -5.590134 6.078283 5.1843567 7.6952457 11.125598 1.144691 2.5091958 0.6067121 7.2510414 -15.647021 7.395237 10.448452 -3.6702821 7.9831514 8.48904 -6.726379 -3.5534122 1.9945362 5.809443 -3.7084446 3.9688966 0.19554636 9.088469 3.4139748 -2.9121954 0.31920987 2.376535 3.841106 6.523071 -11.45382 -3.1567624 8.145678 -7.2753835 -1.5424563 -0.5118397 -1.8938655 -8.361377 1.8335605 -2.2284257 1.3338962 0.29298502 6.390903 11.577468 -2.5137913 -8.279795 5.557356 -1.6181543 -4.2771745 8.012974 1.5942045 0.6516795 8.789313 -2.9179022 4.2793417 0.75794953 6.3400507 -0.90460587 2.6875823 -0.62872267 1.2472713 9.242355 1.7567842 -6.1491528 -4.927492 0.1191553 2.5641134 -3.0040061 -0.26993683 5.9476576 1.6334 -3.1206644 -1.2645514 3.7521083 5.2415304 0.8180107 9.034723 0.36891276 -1.1473812 2.1154642 4.60281 4.470681 3.5378532 5.1014657 2.906753 -1.0164703 1.0628692 2.230784 -0.29950824 2.9140456 -4.282769 0.5024135 -3.3564403 2.1905746 -2.2543597 -3.7320907 2.5237336 6.6932354 -8.516387 2.5232866 -3.944931 1.0641644 -5.0903196 4.7988253 -4.0959334 -3.5531938 7.958135 -4.855198 3.0813968 -12.89681 4.4104705 -6.495895 -2.1506865 -4.496825 4.600731 3.1299262 0.8007577 -0.80115575 -3.9921455 2.2206264 0.2870837 7.9580617 -3.0527086 -5.875902 -4.502835 -3.1130006 -1.5752608 2.2865605 -2.139907 -0.55116117 4.7054043 -1.4716215 0.3053784 -3.5789351 10.66594 6.5845947 0.74537766 -0.50775987 2.3372195 3.8098407 -4.9034214 7.596009 -2.8817105 -7.133993 -4.1887565 3.1796932 -3.742353 -3.978274 -4.095049 1.7721156 1.4547771 5.3930135 -3.6926024 7.34343 -1.246767 -4.765774 -2.9191248 -0.9663795 1.4600636 -2.367895 10.312731 -0.4725219 1.3856494 7.4815893 -4.4569006 -6.3845673 4.410713 -3.4864006 1.5087587 6.332798 6.289585 1.095716 -3.6792579 5.9026785 7.4309382 3.0498106 1.4520814 3.621015 -0.60177594 3.200135 -0.22480705 2.6012225 0.97542036 0.49530792 1.2887362	(8Z,11Z,14Z)-heptadecatrienal is a polyunsaturated fatty aldehyde that is heptadecenal having three double bonds located at postions 8, 11 and 14 (the 8Z,11Z,14Z-geoisomer). It has a role as a metabolite.
122391339	-4.821629 8.138075 -3.5508173 -1.204534 1.2104793 -13.374405 -10.396379 3.390454 -8.8178005 4.2780566 5.066196 -7.4228177 2.8791254 4.525158 5.553569 -1.7743719 2.6796277 3.4154127 -14.273285 7.188208 -6.367717 -2.4815373 0.10642046 -9.54881 -0.69963604 -0.69556206 0.5409514 8.938232 -4.2809715 -8.116712 -5.5435386 -3.2483354 3.6999211 3.9668884 1.4522836 6.4105363 3.1406317 5.4684663 -0.5828699 5.447165 -3.4753644 2.7928684 0.22415408 -3.531101 -4.633884 -1.9539237 7.637771 -2.28113 -3.180161 4.296295 8.366131 1.5362313 4.2029324 2.7735968 -2.0339043 -3.6028109 -3.2906747 -6.900117 -5.200919 -2.109036 -2.1255887 0.83193475 1.5119939 1.5106344 -6.7664304 4.595197 -1.9733759 1.8061063 -0.37334302 1.963919 1.5722189 11.027889 -5.019378 -0.8309334 -3.784763 -2.0127337 -7.2326193 2.278834 5.8422003 13.799703 2.3106356 -3.0130877 -0.88831764 4.836931 -2.6766715 -3.995346 2.8639684 -1.3141317 5.218052 0.8220438 -1.4336159 -5.6730475 -1.3428307 4.5120535 1.0091631 3.101752 -3.102978 -3.5321898 -11.880016 -1.6437469 -3.7697587 -2.9743643 -7.8225203 -6.0734797 6.17579 -2.174971 0.97406983 -5.4197907 -1.3538095 4.742042 0.4254418 -10.461569 -7.666554 -1.9269427 9.526243 -7.0503216 9.266165 5.7002645 -0.14469156 10.260032 1.9020808 -4.2488856 -7.054376 -0.118613675 7.982112 -8.038502 9.204414 9.640483 1.3374511 4.2344007 11.818779 -1.467807 -12.171431 5.0605145 10.413301 2.366071 -5.679391 -9.423308 5.316518 9.183915 -6.2089887 -1.2710576 1.2709358 8.12851 14.628098 -9.907169 -2.6809049 1.5772732 -8.324763 5.949662 9.158825 -2.5132182 -15.529286 1.523543 0.9239055 -1.4171606 9.140932 -0.8725065 3.1669211 -10.965115 -2.4843051 1.3065574 -2.657593 -7.3407474 5.1159806 -8.955928 11.910969 4.9705005 -3.6352234 -3.5206537 -6.3071785 -1.8494236 7.598436 -2.2896512 5.251151 -4.1644425 5.263345 1.7521234 -7.457327 -6.676715 15.872595 -4.09251 -6.4360256 -1.1759506 9.611126 -0.9812304 -11.763886 4.057133 -2.6773698 0.6000409 15.3283205 0.5245032 0.22063182 -3.6961741 -8.825654 0.44763452 9.33257 -0.3242876 -1.6597607 -3.5323102 1.975381 -12.793136 3.674615 2.4991906 -0.72591066 2.2914605 4.6690083 -2.0228333 9.901645 6.0764856 -1.7792509 12.839509 2.7893918 0.52135944 13.081038 1.3618718 -6.373609 2.9470055 -1.4930103 -3.5956562 2.8212147 -7.888318 -6.5758257 -4.1635013 -13.173773 2.7589169 3.1380577 -1.698742 2.4053702 -1.389671 0.6173891 10.127009 -0.56840265 -1.1801412 -1.4435854 -0.46267587 -0.8520223 0.35082605 -0.35777467 -1.5736662 3.6336884 -5.3656635 -5.5325103 -0.013371633 -1.2568374 -6.5330873 2.4615562 1.8273339 -6.397852 5.472267 7.418687 7.131723 2.8601146 1.1121457 -7.8935595 0.92305815 5.4344893 -9.315238 3.977313 -5.8190765 -0.76051176 -5.0330033 -7.677386 1.7053688 -9.273535 0.55874264 1.8554659 1.7453805 2.2393355 1.33624 0.8333335 -1.5781636 1.3474423 12.645693 13.782789 -4.992403 4.6726823 4.3886437 -4.147842 -3.6322632 -5.8471003 -8.848734 -4.7140756 5.370264 3.3592784 -6.4115815 4.0653234 0.87076044 5.5960093 -2.256238 6.3579793 1.1204016 7.627464 -6.6179247 0.56466365 -3.9388967 0.95105183 1.3938184 6.7603526 4.8426404	2,5-diiminio-3,4-bis(indol-3-yl)hexanedioate is a zwitterion that is derived from 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid.
121310009	0.8821243 9.991716 0.03311184 -0.97380894 2.1428773 -11.276327 -6.092766 4.106195 4.6371684 5.3577213 4.7227316 -7.1336956 -1.6630409 7.882345 3.0027032 -1.9005088 5.0599236 -0.058149915 -18.535587 6.7913146 -4.087656 -5.6965437 -8.61776 -3.3643904 -7.0989194 0.96168226 -1.6715405 6.9652634 -0.65984976 -7.217024 1.774528 1.215991 3.2861567 6.128744 9.772555 0.1143536 1.2672578 6.25509 2.1079173 -4.541474 -6.013864 4.0993032 -1.0118024 -3.6291802 -6.620697 -1.2088064 3.8370395 -0.13562644 -0.8434696 3.8530855 7.3568144 -1.6353452 5.0187416 3.2551007 3.0659292 -1.0099096 -2.4196315 -0.6368466 -5.365105 -5.720559 1.6243052 -4.074882 2.958273 7.7449465 -3.6734421 0.32125902 0.32363778 0.8168604 0.026200823 2.1190505 -0.98735344 2.8744056 -7.4304934 2.4163969 -1.069974 1.8024384 -6.466171 6.9534574 3.3936586 5.7217336 0.46086147 -3.4525197 -0.6026938 4.2905474 -3.2120562 -1.2136797 7.9877253 0.39933822 7.465396 -3.9210837 -2.706834 -5.97839 0.31066483 -0.99988633 -0.618267 1.1272752 6.5422516 -1.1976379 -1.0601205 -0.5529602 4.586809 0.7451471 -7.4904537 0.03635569 2.351873 1.1458337 4.476282 -0.7156546 1.4539844 6.0329046 -4.71372 0.09034467 -0.13029131 -4.693621 11.572358 -4.2043533 0.41368875 1.9515392 6.546535 6.1775403 6.00491 -2.4848597 -12.093993 0.6843911 6.3365655 -7.5736856 12.288004 6.9611406 -2.9391935 7.093937 2.475948 2.7950659 -9.248285 8.1266165 15.274229 1.2171004 3.5135677 -3.2555208 8.481168 8.083566 0.2261892 -0.29497737 3.7515545 3.774566 11.913058 -7.1188483 -6.416557 11.2166 -11.547401 1.8374536 9.029755 -0.3197805 -12.016084 1.5418749 -1.2204689 3.2590315 8.983493 7.430639 8.131737 -5.004551 -3.9563434 -1.2401879 -8.419378 -2.2488153 2.37403 -6.395072 18.693296 4.134589 -4.168614 -2.6042807 2.579437 1.9526215 9.582237 -5.2937717 1.8331014 -2.0284545 6.993755 0.0003399849 -0.09654252 1.2449043 -1.3639984 -1.366308 -2.3766167 -2.6287658 7.457238 0.2691403 -0.71273655 -1.9035753 0.37426823 -2.4599118 11.356043 1.6099806 -0.8873974 -1.5833886 -1.4236847 1.9290773 0.67603064 -2.5776546 -0.4741826 -1.5333412 2.4051657 -4.028171 5.335273 5.366941 3.8475502 2.3696213 0.5567336 -2.8915603 7.4336963 5.9393873 0.72779655 5.5852065 -0.8442571 3.2492828 1.5256815 6.053113 -0.40082404 8.118888 4.2586613 -2.0127978 0.2911676 -11.769054 -4.1444774 2.0904763 -4.986353 -4.0061626 -1.1642873 -3.345516 3.170361 -1.1332343 0.08792724 7.318686 -0.4245111 1.4796233 -3.265477 0.8422399 4.696952 0.13199437 -3.1765497 -3.456283 1.1361068 -5.1320214 -3.9101791 0.044489652 4.1462216 -0.9467938 0.70207804 -3.1424446 -1.6208051 -0.9153352 2.5615819 3.3011944 3.6048489 1.9443765 0.14402843 5.7025485 -0.07675554 -10.956168 -2.260552 -2.3668122 -5.14068 -2.288087 -0.9073286 2.1823173 0.29183504 -3.2939005 2.419922 1.5630728 0.9429332 -0.26502845 2.5008364 2.238218 2.6358795 2.388741 14.282513 3.0298839 1.9871511 -1.5639056 -0.54056656 2.1489975 -0.00043091178 -7.1196423 -4.76979 2.192938 2.730038 -6.695354 -0.63258106 -4.2979774 3.3773165 -1.6278806 4.6863885 -2.7548754 10.248963 -3.2995064 1.2049758 -8.68993 -1.8978827 3.4908683 4.8238344 3.818882	GS-441524 monophosphate is a C-nucleoside phosphate that is GS-441524 in which the 5'-hydroxy group has been replaced by a phosphate group. In cells, GS-441524 monophosphate gets converted into the pharmacologically active triphosphate form (GS-443902). It has a role as an anticoronaviral agent, an antiviral drug and a drug metabolite. It is a C-nucleoside phosphate, an aromatic amine, a nitrile and a pyrrolotriazine. It derives from a GS-441524.
182137	0.9485791 4.070083 -3.2358687 -0.91980845 -1.4972999 -0.6899576 -4.456695 0.5825214 -2.4352024 1.1489632 4.849803 -2.9218667 0.7293128 4.2300024 1.4136744 0.021020174 4.077752 0.0022859275 -4.725215 3.5902562 -4.020735 -1.5359192 -2.4105203 -1.8929399 -1.2726341 -0.17508477 -1.0165689 5.816748 0.27484137 -4.389521 -0.67904204 -1.7418123 2.221962 4.220596 2.8887866 2.0897264 1.515812 0.90737945 0.4534021 -0.6196953 -3.8120794 1.1282392 5.707602 -3.296311 -1.7698835 -2.0417607 4.588904 -3.300645 -2.8415532 1.3164455 4.7635884 -0.45461816 2.233307 1.7202806 -0.9727491 3.1989806 -1.2123812 -0.13939571 -3.5059283 -0.13659924 2.261581 0.40796244 -0.76512915 4.2048993 -1.281797 2.0454915 -0.003453672 2.6210039 -1.033149 0.4890443 -0.8957441 3.060384 -0.5956821 -1.3953128 0.95624506 -1.2254814 -0.19403651 6.2579455 4.641002 5.60397 -0.13376006 -2.8505783 -0.048242934 3.6671023 0.10561171 -3.196817 0.36981317 -3.188703 8.326194 -2.0346613 0.70765597 -4.081728 -1.8853602 2.7306325 -0.3701293 4.408391 -2.0747442 -0.04270894 -5.5121493 0.05130665 -0.5718642 -4.5156612 -4.617125 -0.9309772 3.4071882 1.1170944 -1.6059299 -4.084415 -1.3342568 2.9570165 -2.6630752 -2.3056228 -0.50337964 -1.5096892 4.0699787 -2.344368 2.2486398 -0.13706389 0.6088306 4.2294927 -0.34637246 -0.6064293 -3.8211834 -1.2465757 5.4059443 -4.515596 3.7805376 2.1006672 1.230853 3.3033583 3.109031 0.19001725 -7.694031 3.5966158 5.348451 2.1165237 0.27918556 -1.4772773 2.4634013 4.011062 -0.6460504 -0.17212535 0.76961887 2.6002016 3.1689997 -3.73286 -4.3263087 3.707348 -2.3859897 0.6813793 2.1971147 -2.407513 -6.100669 1.7622725 0.45691997 -1.558694 2.7164698 -0.6216533 -0.3979028 -4.5195713 -0.109414905 -0.8894165 -6.2716355 -1.5474901 -1.0263014 -3.358709 7.9032574 3.1744838 -3.161009 -2.7574418 -2.567352 -0.61513054 3.8763142 -0.8098784 1.2879705 -2.623319 -0.32974178 0.041180447 -3.8636549 0.9245924 2.9912093 0.8627732 -3.9194946 0.37745064 3.5333555 0.70096475 -3.8531556 2.8034494 -2.2670228 0.46362406 5.9951677 1.2962526 2.1024392 -2.9270568 -2.2487195 -0.6140671 4.127046 -1.6810267 -0.08363726 0.2008852 3.2163668 -4.6669044 3.2748632 3.655887 1.9382991 2.457671 1.1784306 -1.4331286 1.9816308 3.1713057 -0.82524395 3.2733958 0.45375845 -0.022727877 4.671059 0.04500497 -2.1872091 -1.1595314 -1.576487 1.6381779 4.8200755 -6.9476566 -3.0325952 -2.6464996 -2.7336435 -2.1955938 2.5201848 -3.433677 0.63114613 -0.28607792 0.18969503 3.8358192 3.1858478 0.0022473931 -0.6341872 1.5922672 -0.92510974 0.79707605 0.1752428 -1.5190978 -1.7482618 -4.9315557 -3.7958236 2.02698 -4.635553 -1.5922582 3.9110343 1.4631764 -4.072889 -0.45074642 2.2268598 3.1875947 3.7664442 -0.718577 -2.9183462 1.4954131 3.2311704 -2.421238 0.8410061 -4.0599675 -3.049518 1.3013195 -4.6451097 2.6167746 -5.342846 -3.030342 -1.0459979 -0.5911757 3.1869817 3.0700536 1.8716975 -1.6090053 -0.13724694 6.756753 6.2680845 -5.2187276 0.46939614 3.214852 -2.3470044 -3.078605 -7.327303 -6.118717 -4.204918 4.05049 2.2818892 -2.8062656 -0.53713346 -0.9275178 3.4445407 0.07440252 1.6413049 0.8212867 4.414561 -0.8498776 1.5235605 -3.2126021 1.6540498 0.03122446 -1.3422451 3.449577	Esketamine is the S- (more active) enantiomer of ketamine. It has a role as an analgesic, a NMDA receptor antagonist and an intravenous anaesthetic. It is an enantiomer of a (R)-ketamine.
3777650	-0.6342157 1.8939888 3.8263395 -2.2863586 1.0835531 -0.062812746 -0.6104689 1.4027265 -0.5398709 4.143685 1.7331934 -2.5613544 -2.0645692 0.3408283 -0.04608638 -3.0102158 0.57940966 -0.4757454 -3.2076995 2.1127286 -2.6078374 -2.2906985 -4.317051 -4.6288915 -0.5511161 2.7535734 0.30005226 3.1260445 -1.248807 -3.0276232 1.0297642 -3.0990014 -1.7829105 1.7475317 4.251193 1.0222288 -1.2434804 6.6868496 -2.8226225 -0.14175512 -3.0252626 -4.3417935 0.55203223 -0.56633496 -2.7041004 2.223647 1.0218431 1.8268257 0.38364208 4.0592694 0.62113297 -1.4439994 3.2407808 -0.0382505 0.543568 -2.0640886 0.46273217 0.59000146 -1.2626799 -1.4465191 -0.9126776 -1.3085288 1.7353661 2.8011863 1.6740234 -0.5913112 -0.028915655 -1.7757972 -0.4982921 0.12138721 -0.38736087 -0.7128046 -1.601024 1.1709044 -1.546352 -0.7238436 0.8344024 3.9097595 1.402731 0.4689546 -0.41090372 -0.6077703 -0.29343837 0.0067641884 -0.074878916 -0.054011762 2.217266 2.234288 3.727057 -0.3045502 -1.0833447 1.7527668 1.7484719 -1.9118063 -0.928221 -0.03991873 -0.70657796 1.3227886 1.4778674 1.7736864 2.2577322 1.461345 -3.3629205 0.2989835 -2.322109 1.5955224 1.8424993 2.5465455 0.9835473 2.4115763 -2.3585656 -0.23405519 -2.6022797 -2.396644 2.8895779 -0.9511202 -0.3766802 1.2505103 -1.0730709 3.9953072 4.206418 1.6615635 -3.7999585 0.9531621 0.02348116 -4.2433586 4.562008 0.7962329 -1.0949838 2.4668074 3.3669565 -3.1100764 -3.1113896 3.0884297 3.3306127 1.6998528 2.4732838 0.89513415 6.9509797 1.2052786 -4.9637933 1.2137794 1.3044068 0.8243981 2.781971 -2.5404637 -1.9594488 5.2305007 -3.7063692 3.0536513 3.225186 -0.6225705 -3.2996287 0.28415093 -1.9280691 1.6422124 4.0706043 2.5930173 6.373792 0.22235747 -3.9224644 -0.9089088 -3.6066692 -2.1665251 3.1843355 0.56281173 3.7445474 2.8629446 -2.295153 3.3793864 2.8952081 2.5685034 1.4847178 -0.68373513 -1.5414696 -0.9465393 4.1969028 3.3484035 -3.949748 -3.6778667 -1.4856286 -0.3589473 -1.7585173 -0.27409768 0.06367573 -1.1722388 1.295424 1.8901763 1.1744084 0.3255176 1.3442421 4.186826 -2.7229369 5.307095 -0.004088655 2.8590581 0.16048458 0.8229166 1.0928394 2.0546405 -1.3710527 -2.051209 3.2133784 4.6235223 1.1913579 -2.126205 -1.2084417 0.09911075 -1.3900809 1.203891 -0.96438634 0.3440037 1.1736898 -3.7792585 -1.414081 -0.6449787 -2.1742942 0.85549664 2.4504023 -1.9934628 -0.11138245 0.62374854 -1.4981439 3.7835803 -4.722229 -1.891887 -2.179542 1.6019264 1.4313834 -0.6035412 0.428801 -0.3431509 -0.44857877 0.13859564 -0.25723287 -0.83408386 3.7997835 -0.19674508 -2.5591798 1.8873575 1.4653652 -1.3300759 0.56848955 -1.939344 2.8291056 1.125695 0.28395548 0.32038647 -1.8325864 1.7370011 4.4054136 1.4896683 2.1673293 1.6660434 1.6050622 -3.2942786 2.4704156 -4.5483575 -2.4308126 -1.2338011 0.93250644 -2.33286 -0.78420585 -1.8357315 2.8818846 0.3551596 2.75967 -0.2513936 4.2952337 -0.5089174 -0.09694514 -1.2300417 1.8574123 0.9636975 5.7263927 3.2566364 -0.13947317 -1.890127 -0.25835517 -1.3818785 -1.8673568 -1.5237594 -2.2111716 -2.2939332 5.059887 -2.397684 -0.18804795 -0.27948993 4.0064235 2.2070909 0.9381869 0.39495292 3.7277622 -2.7213373 2.1736941 -5.213406 0.5117449 2.048423 3.4571667 2.3116484	Triethanolammonium is an organic cation obtained by protonation of the tertiary amino group of triethanolamine. It has a role as a buffer. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a triethanolamine.
60712	-0.12712231 5.853667 -4.2946105 -3.8174946 1.2730601 -6.8508167 -6.972705 3.1993437 -3.927869 1.5521559 4.36777 -6.3490067 1.2278961 5.3881016 2.0935657 -2.1638136 3.4599905 1.2663817 -9.556102 4.476523 -3.3960364 -3.137001 0.4571305 -6.428211 1.1895497 -0.7787362 0.011236272 6.186529 -2.938408 -4.6044583 -2.523994 -1.4681358 4.4610248 5.0059066 -0.86763287 4.700241 2.1904655 1.8571724 -0.20037639 1.7558002 -3.5017812 1.9017816 2.1611056 -3.686508 -3.2331116 -0.94064575 6.9681287 -5.299641 -1.1107992 0.786335 4.627542 1.1323626 4.573118 3.134234 -2.0408373 0.9916081 -3.9292762 -5.50971 -4.2157617 -2.0627744 -0.53249675 -0.5566057 0.7705534 2.511163 -4.0694323 2.8190455 -0.09305565 2.0417576 -2.5718455 3.980666 2.716752 4.3642654 -3.442117 -1.5011418 -3.640303 -2.7384045 -4.3720317 4.000692 8.255115 9.265757 2.0553954 -5.0992365 -0.66120625 1.3239428 -0.6290045 -1.096973 0.048290297 0.82959664 7.3898745 -0.8800175 -4.167989 -5.0507426 -1.5558642 3.6448252 -0.5722724 2.6576562 -0.30670348 -0.4350395 -6.7923465 0.71165586 0.2576801 -5.4213853 -6.2504086 -2.6156745 2.4162798 -0.35559973 0.15347978 -3.6470973 0.42612964 1.7143955 -1.5370591 -4.3211184 -5.0903416 -2.0212448 5.077013 -3.5084932 4.9349484 2.3674145 -1.3676786 6.425386 2.5551364 -5.134961 -4.6516585 -0.43330345 5.654805 -5.2111278 6.854234 4.806416 0.6104321 2.441269 6.174206 -1.0582561 -9.029194 4.020729 7.897458 2.214389 -2.5116594 -4.084548 2.3513598 4.9778566 -2.3108544 -0.6034751 -0.19412132 2.4258068 8.713885 -6.8955193 -3.1184483 3.6659422 -6.7933807 1.5463707 8.2458 -3.7563982 -8.764125 0.84305733 -1.1757079 -0.84026694 5.4351788 0.18922247 -0.04086412 -7.2138147 -1.7916323 -1.4271817 -5.485276 -3.0613706 3.4273694 -5.802503 11.847493 4.3911953 -2.7863927 -3.96321 -2.5440786 -1.0612696 8.813878 -0.9046265 4.190749 -3.5697005 4.0512514 0.46641466 -4.791092 -0.3355874 7.9099007 -1.2780373 -5.170658 -3.466773 4.7429566 -0.45156625 -7.785489 3.6352217 -2.2732718 0.17318119 11.317256 -0.97724825 0.87515306 -1.8851604 -6.4644594 -2.1792552 3.4560633 -1.5187191 -1.6107117 -1.7236876 1.4215322 -9.942858 2.0146728 1.796086 -0.079044566 1.1669793 1.1250695 -1.686715 6.829799 2.8064167 -0.52884126 7.354014 2.5490515 2.3257303 6.2899084 2.006698 -2.8100176 2.103051 -1.6299196 -1.9737625 3.730763 -7.074523 -6.453867 -3.2600398 -7.1303706 0.59770244 5.17138 -5.190557 0.8681109 -3.3869421 4.051116 7.7118316 0.8789588 -1.5856441 -2.1958928 1.6101185 -1.0297005 0.5970605 1.1196493 0.13223726 2.110877 -5.5706773 -4.1186113 1.5603182 -1.6713806 -2.5660267 4.3781433 2.4673338 -3.6901975 2.4135454 3.727329 5.796506 3.104967 -0.9816588 -5.46311 0.22437899 4.1215115 -2.465953 2.4588494 -7.5749383 0.072515786 -3.992179 -4.991289 3.342679 -5.103927 -0.62028545 -0.98097694 2.9746063 0.85179764 3.9426768 1.7256413 -1.5266165 3.1344848 9.038048 8.059632 -5.612787 2.3131886 5.332493 -2.9478285 -0.81869185 -7.3580837 -5.555203 -3.5858698 4.2734523 1.4433713 -2.3462253 5.2282267 -0.15182385 1.9235408 -2.5480895 3.0246828 0.5985186 4.5211864 -3.5478783 2.5245 -4.241016 2.0980513 3.3775258 2.0564265 2.7560086	Tenidap is a member of indoles, a member of ureas, a member of thiophenes and an organochlorine compound. It has a role as a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor.
2723950	4.0528526 2.137429 1.0569546 -1.5892226 2.0374856 -2.0761263 -5.8336697 2.3984306 -2.7351222 2.7012877 6.017249 -2.6252098 -2.101213 2.7790785 0.976769 -2.6860404 1.152231 1.2655023 -0.89416146 2.91725 -4.9340506 0.26050705 -5.629649 -4.9051676 -0.52391726 -0.25258163 0.25361753 4.7668877 -4.460742 -0.56938106 0.078796834 -1.5259495 -1.2160474 3.759701 2.6887906 -0.12388778 0.22872052 5.8060775 -2.5248528 -3.1107845 -2.7727098 -3.8906384 4.985219 2.5447085 -2.0851994 -0.7422215 3.2200513 -3.1503294 -1.6940349 1.74414 2.874086 -0.18588226 3.9320376 1.6432258 -2.3911262 1.2564235 -0.92964435 1.9255838 -2.2315488 -0.99775875 2.3039782 -1.7721806 -1.7835 3.815968 0.57000226 0.432051 -0.32025564 -1.8390073 2.1579976 -0.43743128 0.09975737 -2.476449 0.34572807 -0.53482854 -0.19936499 -2.2042189 -1.3965039 7.705943 4.154414 3.0125463 -0.70699704 -1.9956112 -1.673775 3.8037016 -0.093355164 -3.738171 -1.6834203 0.109278075 7.9542227 -0.38345107 0.9789054 -0.17981538 -2.6249368 0.14518908 -3.054089 1.7266572 0.35530204 -2.0514278 -1.0453506 3.4411457 -1.3410105 -0.61736524 -4.662884 -0.29522273 -0.31409302 3.2548828 -1.54646 -2.3233063 1.6028391 3.140932 -6.023336 0.9059284 0.407265 -0.289801 4.5012045 -1.5496547 -2.4668655 0.101384856 1.0374093 6.7654905 3.749872 1.3530471 -3.4823015 -1.1837881 3.2132115 -5.6359286 5.775135 0.4718843 2.3051658 2.929268 1.4589512 -1.8466845 -2.2619183 2.9100237 1.7928455 -0.24355276 5.404355 -0.1571047 2.1493561 1.7430022 -2.7284007 1.4246945 3.1064186 1.3726606 2.9003272 -0.70164055 -2.927385 5.6198044 -1.5133369 -0.053285874 0.26688603 -1.6671724 2.1409636 -2.2337503 -0.23631454 -0.3304038 0.4318198 0.73799527 4.3083982 0.9852765 -1.2403167 0.13767798 -4.961047 -0.75921524 0.77672124 -1.8499997 2.3514228 1.5056713 -1.5158372 1.0235153 1.2557138 1.6556666 1.2117773 -1.4765953 -1.4964597 0.76502466 2.3664212 3.8961706 -3.7451406 -2.2082975 -0.25011918 5.2144504 -2.7170196 -0.19247705 2.726653 2.8690271 0.42394334 0.7499851 1.0650097 2.5604246 5.079346 4.260314 1.1663673 1.4566381 -2.660127 -1.4173412 2.6915953 0.9024985 0.9052842 0.7854948 -0.5229029 -2.8765357 3.5614097 4.4696355 1.7542933 2.2505875 0.08170882 1.0161216 -0.89094204 4.891805 -3.1643274 -1.0953331 -0.41244107 -1.5978997 2.8616273 -1.9019648 0.015568614 -5.7510347 -3.3885727 -0.20198543 1.8735739 -1.17747 -3.2072513 -1.3833213 -1.5982378 -3.758833 -0.014422864 0.22711937 1.0053177 1.6890539 -2.192178 0.9866596 1.6724949 1.7355555 2.5945227 1.3413789 1.3870918 2.5269477 -2.8757763 -0.5497039 2.1658287 -3.829046 -2.813307 0.22858837 -2.438663 0.15609133 4.5477815 0.13662824 -4.843432 0.3013898 2.792656 2.4825292 5.1658916 -0.34160063 -2.084017 -0.6701787 1.7716873 -4.421853 -0.80163753 -3.874035 0.026630044 -0.88896894 -0.61268854 0.6293598 -1.3384314 -3.0989966 -1.6131059 -0.03826344 3.8076472 3.8822742 -0.5531976 -2.4819481 0.22900963 4.26383 6.831253 -1.4149414 -1.0233834 -1.2374557 -2.1328647 -2.7329156 -5.3114734 -2.3127549 -4.2529764 1.8922522 5.9493623 -3.7018993 1.4553326 -1.599625 4.215499 1.6295412 5.636242 -0.33992663 5.872175 -0.84280765 1.0844119 -4.807876 -1.2930744 -1.2314885 1.2720959 2.3133323	3-(N-morpholiniumyl)propanesulfonate is a member of the class of MOPS that is morpholine substituted by a 3-sulfonatopropyl group at the nitrogen atom. It is a conjugate acid of a 3-(N-morpholino)propanesulfonate. It is a tautomer of a 3-(N-morpholino)propanesulfonic acid.
25058182	0.8359629 3.2864223 -1.5765288 1.6269532 -0.13021025 2.3318045 -3.02628 -1.3589402 -5.09209 6.5520587 2.6424923 0.07259479 3.6506274 2.9516227 1.267445 -4.8960667 0.35942903 -1.5603712 0.22904286 2.5187225 -1.4271636 4.3819838 -5.258715 0.8918864 -2.7294023 -0.27635205 -2.3322344 -0.123941615 -0.0044908524 -4.561215 -5.2042637 1.0920148 -2.273375 2.274763 2.847187 -0.55866253 2.845985 4.389205 1.2127826 0.16855371 -0.033152595 -2.6624115 2.8750722 1.7455943 -4.199408 -1.2441826 2.2055912 -3.8442736 -6.483547 -5.2717795 5.851062 -1.1460812 2.7299824 1.1138943 0.2116802 1.3962187 -0.913518 0.50409377 -2.5073586 -0.8572656 5.9841175 -1.0476915 -0.62866557 4.6289697 -0.79947495 4.248877 -3.4363766 -0.5299946 -0.8424679 0.4529478 -1.207723 3.6206977 -4.6098585 -1.3243446 0.38336763 0.7032229 -0.3456108 0.19430482 3.009958 2.2518063 3.1599896 0.7701704 0.64209193 6.5269446 -4.2214446 -2.0729766 3.8740997 -0.94802773 3.0359745 1.5963726 -1.902181 -2.9826362 -0.6006017 -0.20576334 -4.9964523 2.6002698 0.411664 -2.2232697 -1.9200244 1.964253 1.1023307 -1.6663933 -1.7249275 -0.5842879 0.13461804 1.0566819 1.7174726 0.25479165 1.9166626 3.3947701 -2.4262989 2.6720881 -4.193503 -4.6251297 0.7369894 1.5983901 -1.7600992 -1.935355 -0.16349652 3.0366426 1.974457 -1.7764212 -2.5550778 2.1892824 3.0478125 -4.5704455 2.3216186 0.42435455 3.2509787 2.2844336 1.6485368 -3.4726114 -1.3400595 -1.0738502 0.26767886 -4.4726305 1.0455627 -3.2581496 -0.010505199 -2.6366198 -1.8733976 2.8664243 5.7190137 2.3011262 2.8634326 0.002530273 -2.270229 1.1429372 -2.817612 0.1363617 -0.9329271 -5.9995246 -4.928513 2.040382 0.87692285 -3.4082108 -2.5686235 3.3610125 1.0339928 -0.5353585 3.9059362 1.0896184 -3.860256 1.8809679 0.32348698 1.0160443 2.4089768 1.1421491 0.760192 0.12696452 -1.9274032 -3.2031496 0.9317783 0.46393287 3.1982145 -1.799797 5.798701 -0.28895316 -1.8601574 -0.57363385 2.4902225 2.6954288 0.2579883 -4.5282106 3.4939091 1.7602091 -9.862159 1.8931131 1.5947866 -0.67507035 9.482236 2.6631832 -1.9278092 -4.8647084 -0.55010545 1.9540188 7.5474 0.76040626 2.7354538 1.5526891 1.8394746 -3.1606517 2.792665 2.5653102 3.091539 -1.3703266 1.7419984 -4.1886168 4.62855 3.1189954 -1.6569974 7.2375135 3.2735949 1.35132 6.882757 0.23001042 -1.4079338 2.6593733 0.09300729 -0.9950363 2.0959265 -7.776053 1.4862049 -3.331844 -7.4334025 -3.314965 1.6190051 -2.3259263 2.595449 2.6812625 1.4618367 5.2865224 2.855026 -1.1848013 4.478998 1.7755384 -2.6499665 -0.010675139 -0.8744124 -3.1383495 2.2410524 -3.5522263 -2.1131752 -1.1432052 -5.3468795 -3.144157 1.3377234 -1.6045699 -6.5236096 -0.6816412 0.20045987 4.389263 5.0552435 1.8823862 0.9650414 1.7587473 2.0574093 -2.7266266 -0.4043993 -2.698963 0.10693087 0.64520174 -3.2342134 -1.0118618 -2.1669707 -2.8187582 0.59846956 0.7079551 3.2373934 1.9260712 -2.7142103 1.9330018 3.1444347 2.8061292 4.083949 -4.200434 2.243513 5.6919427 -1.6227005 -4.5785675 -2.8160417 -2.7639499 -5.838427 2.0559335 4.160912 -1.9073532 -1.4586093 2.086791 0.27288747 0.43002215 4.2808504 1.3131337 2.6921625 -0.25536472 1.4241152 -1.7149317 -2.3718052 5.8425593 3.0887904 0.09686153	Zirconocene is a bis(eta(5)-cyclopentadienyl)metal(II) having Zr(II) as the metal(II) species. The parent of the class of zirconocenes. It is a member of zirconocenes and a bis(eta(5)-cyclopentadienyl)metal(II).
4450	0.74324584 6.636721 -2.234265 -2.086823 0.11210291 -5.6314945 -8.872999 1.9067776 -4.628402 2.8736422 4.6200385 -3.9833512 -1.4768555 8.136565 2.809389 -0.4061117 4.1428747 1.4053558 -4.221466 4.702392 -4.335165 2.1189256 -3.4727066 -5.1320834 -0.50896716 -1.2575996 -2.0975142 7.8586597 -0.9649831 -2.2912674 0.9278775 -1.6288464 2.4502792 2.6249673 0.7954781 1.0402093 3.7539937 1.3532614 -2.8281708 -1.9626399 -4.370263 2.4246647 4.517616 -1.506507 -1.5515532 -4.138835 6.6924214 -4.7884583 -0.30664274 0.9280237 5.3994455 -1.9031304 2.4775646 0.029690858 -4.040817 -0.31310308 -2.8740642 -2.6893294 -5.94237 -0.6886663 0.73801196 -0.40402567 -2.4356318 3.945785 0.37092203 1.0170866 -2.2919192 0.883206 -1.2454998 1.4869052 -1.9218274 2.949199 -0.5844494 0.33375633 0.6334854 -2.5381234 -3.529112 7.9118533 5.370538 4.6382794 1.598597 -2.5568032 0.7663576 2.019384 -2.1174524 -4.1370173 2.4371057 -5.3020387 9.118198 -3.1073635 -0.64591837 -6.990567 -1.1172693 0.19457477 -2.6179593 2.862024 -3.0110843 0.13581656 -5.613825 -0.33433285 -1.8013964 -5.2444882 -4.9640007 -1.6454753 4.753365 2.4500153 -0.05576101 -4.836294 0.79712695 1.844362 -1.1880636 -3.6542702 -2.2899327 -2.994843 8.955528 -5.699298 1.6188228 1.762826 2.2371225 4.4623766 -0.03523407 0.3413629 -3.48875 1.2909101 8.315523 -7.63949 4.3383417 5.2243767 0.3651725 1.272522 2.6454782 0.55263823 -7.7075696 2.8387086 5.6799803 3.78095 -0.26505324 -3.9736638 -1.1574798 4.223753 -1.3486719 0.82570535 2.0021095 3.64728 7.7444563 -3.0964603 -2.1446455 2.9792273 -5.834938 2.0210183 7.509468 -6.1836033 -8.372433 1.2988738 -2.289093 -0.54208213 1.6890535 -0.31257045 1.7849815 -6.9143853 -1.9509922 -1.3781374 -5.683892 -2.9094079 1.1566215 -2.1997619 9.619918 3.6393707 -3.0315566 -4.821313 -1.9825176 -1.5783617 6.177924 -1.0538247 2.3776648 -3.5674157 1.4364206 1.5288961 -6.8128467 0.8826326 5.972971 1.1203012 -5.5433583 -1.6210997 4.168791 0.0610741 -4.103667 1.4952884 -2.69079 1.0374953 6.693706 -3.593169 0.37121058 -1.9543378 -5.007409 -1.6918024 3.0291824 -0.76243967 -0.25128147 1.734058 4.7238865 -7.22768 1.3666244 2.6926336 3.396388 2.1821392 2.0230002 -2.5156236 4.073309 4.0292187 -0.13399394 4.1346536 0.078688115 0.9394044 3.4590533 1.835587 0.28189155 -0.11229592 -3.639182 -2.9101067 5.239397 -9.774221 -4.372302 -5.2254705 -4.9733796 -1.1870977 4.1777287 -2.6020787 0.095524326 -2.2523828 1.9611073 5.7627683 3.671687 0.38559082 -0.71325195 0.5572545 -4.1684985 1.4373056 -0.5433246 -1.3426588 -1.0999844 -7.1133246 -5.6673455 1.3030237 -2.498557 -2.566474 3.1861968 0.37505752 -5.4234424 0.8392962 2.6446373 7.262129 5.009584 -1.72954 -3.604131 1.0636218 4.40812 -4.7556963 -0.55207455 -5.6581817 -3.1670783 -1.4261919 -5.560387 2.2086165 -6.924904 -3.1793911 -4.0751014 1.2517266 0.7222098 5.77306 1.7536345 -3.4577339 0.8155961 7.2756233 9.923443 -4.815136 2.3630478 4.0196047 -3.8324692 -1.4343414 -8.86111 -5.579174 -5.638619 6.7548985 2.388545 -3.9474902 2.4710615 -1.9468225 3.7822626 -0.47625515 0.74962634 0.5849752 7.907702 -2.1581109 2.5284164 -5.375845 0.9607147 -1.0715979 -1.0060138 4.334088	5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine is a member of the class of benzoxazocines that is 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine substituted by phenyl and methyl groups at positions 1 and 5 respectively. It is a benzoxazocine and a tertiary amino compound.
68498031	3.5429091 12.459371 -7.3624697 -5.683964 -2.650605 -9.544137 -15.639517 7.556685 -5.19482 10.027725 12.120517 -10.254818 -0.38491312 15.304251 5.655771 -3.1980808 11.042362 0.35765097 -19.105564 13.245319 -14.526366 -7.057012 -10.733514 -10.22948 -6.8845963 -0.497337 0.6594331 17.822325 -5.325247 -10.305499 0.3219944 -0.37132138 5.245125 13.570883 10.385959 3.9280844 3.2355323 6.346308 0.79101586 -1.8323555 -8.672387 8.500255 10.81701 -1.241744 -5.977979 -4.5852942 15.009031 -7.069339 -5.940984 6.328641 15.376289 -3.4397645 8.625711 5.4739933 -1.427963 3.4760404 -3.39652 -1.740929 -11.754589 -2.9147308 6.7284017 -2.195733 -2.285627 10.54738 -10.0833645 4.1360607 -0.68513274 5.829128 -0.17363408 2.0596178 -4.415148 7.8972483 -8.766243 -4.420157 -1.9907027 -4.047993 -9.676781 17.481804 13.67535 17.911715 -3.790913 -9.888991 3.8162704 12.15395 0.80760896 -7.220443 4.21717 -6.5557613 21.90514 -9.077298 -3.3449652 -11.402342 -5.0662527 8.008759 -5.392138 8.898647 0.0036813514 -3.8983045 -13.739108 -0.49256077 -4.2217355 -11.789832 -15.62421 -3.087182 15.218249 -1.0132321 -3.2903883 -13.185374 -5.7319617 12.090738 -9.758211 -4.847236 -4.9880815 -3.2612846 18.185349 -10.316771 7.5365577 5.8208528 10.129895 14.950402 3.2608356 -3.7145834 -15.693996 -5.035073 21.346228 -17.138288 23.102345 8.558152 0.6558537 10.214354 13.773473 3.475266 -23.662512 13.401021 21.056238 5.0985317 4.0237083 -8.322534 8.1725855 16.874142 -2.751066 -3.6399698 -0.49963984 12.695421 16.69425 -8.925659 -9.264306 13.9860115 -12.495849 1.5834578 12.275992 -4.957391 -20.397121 1.190196 -0.7043081 -4.537145 12.309041 3.1354442 6.703551 -16.589935 -9.175686 -2.8393497 -21.205336 -2.9279807 1.1874644 -15.498685 24.998922 10.469096 -10.713925 -9.241851 -5.823764 -3.904623 16.72357 -3.4467468 3.864147 -6.8047295 3.5103219 8.011473 -6.9881525 2.8699837 9.422866 3.2750509 -8.01359 -0.50196135 10.764288 -3.559967 -9.260158 6.634687 -3.8064275 0.8063204 23.373772 1.8148513 4.71218 -6.465716 -7.4871073 -2.1340663 6.524857 -2.3459296 -0.14202425 1.4149344 7.465861 -16.645924 7.696263 12.970377 3.1052477 11.205683 5.071624 -3.5367792 10.90226 14.175503 3.0192142 8.652375 3.36794 8.196768 13.52506 8.489195 -3.9467673 -0.9272926 -7.1133685 -1.710115 10.221783 -21.805315 -12.801226 -8.79847 -13.731985 -6.657342 7.8104043 -6.62815 -0.4233883 -0.9978055 -4.103596 12.256395 6.244079 -3.6547973 -0.7241273 6.003489 -0.09710306 2.3996513 3.2594514 -5.348045 0.24431977 -15.205352 -10.947691 0.3785255 -6.7387834 -5.077866 10.198857 2.7447412 -12.43382 -3.0667284 10.097272 9.374014 11.48135 0.3312335 -9.494213 9.681764 10.55082 -14.452838 1.9996189 -12.148801 -9.39507 -3.312545 -15.439798 6.056387 -15.121486 -6.7549114 -6.5753508 0.8402482 7.717441 11.013914 3.6245494 -2.436707 0.51982975 16.245314 22.662636 -15.454776 2.7171137 1.5533044 -3.7979112 -7.8619137 -16.214046 -15.161057 -8.655352 11.969292 9.396266 -14.412592 0.91459894 -2.652399 9.42354 -1.5204259 6.225733 -4.3765197 18.862991 -5.5814695 1.5579934 -16.54256 4.012617 0.11321011 -2.5643904 10.411263	Paritaprevir is an azamacrocycle which is used which is in combination with dasabuvir sodium hydrate, ombitasvir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is an azamacrocycle, a member of pyrazines, an aromatic amide, an aromatic ether, a lactam, a member of phenanthridines, a member of cyclopropanes and a N-sulfonylcarboxamide.
9207	-1.8723214 3.1888497 -1.2371341 -1.5301881 1.6484731 -3.1557245 -5.272403 2.4429934 -2.346996 2.0528471 2.5343878 -2.219386 1.0981278 3.8802078 2.8765397 -1.5407877 0.29080647 1.066963 -4.454398 1.522426 -2.9096365 0.58791065 0.4678765 -2.2974255 -0.07679501 -0.37305036 -1.7807504 2.7998626 -1.4749483 -2.5596814 -0.50587785 -0.17041607 1.9859616 1.35534 -0.6092242 1.7335367 2.459754 0.6325876 0.6425746 -0.45123455 -2.029492 1.6189572 1.0709633 -0.977357 -1.7661678 -0.81254715 5.2641172 -2.209988 -1.0550398 0.09795356 3.0798893 -0.473044 1.8984009 0.9170466 -1.601906 -0.5804953 -1.7992069 -2.4858713 -3.7439249 0.010923862 -0.4467799 -0.32284132 0.40985528 0.92700183 -1.6025918 0.50519305 -1.7951703 -0.27923033 -0.9989807 1.1664268 -1.0811094 2.4596972 -1.2885232 -0.3994851 -1.5541688 1.0934024 -2.576978 2.1754653 2.622015 3.5359077 2.0425966 -0.49030593 1.9965471 -0.19844842 -2.050399 0.42734778 2.036783 -1.2419714 2.9778066 -1.0894777 -2.3672667 -4.1734896 -0.67675686 0.22145891 0.033288624 0.30365342 -0.71137255 0.5738451 -3.375198 -0.10236228 -2.7919905 -1.3325157 -1.115218 -1.6586095 1.7223606 -0.23798023 0.87566066 -2.5796075 0.55570424 0.6024987 -0.9177331 -2.3382328 -2.2602735 -2.176599 3.9050868 -1.9526371 2.372202 1.2332017 1.4885219 3.0379164 0.73259854 -1.2051882 -3.7925756 -0.6733753 5.157477 -3.347132 2.8074837 2.9886608 1.6916155 0.09461871 2.2420738 1.2719339 -3.7554066 0.021827683 4.161832 2.078282 -1.3653561 -4.344265 0.21471405 3.695269 -0.63818055 0.0078027546 0.114895865 2.8382823 4.6448207 -2.9214072 -0.5877576 0.528628 -4.598056 0.89510566 5.8966484 -2.60016 -6.546977 0.5369486 -1.5196536 -0.6909774 0.61153257 -0.6281047 0.31825086 -5.239871 0.7579266 -0.75314426 -3.3784797 -0.733043 2.485789 -2.9340186 4.803973 1.1214575 -0.31807554 -1.8397535 -0.778077 -3.385576 4.163608 -0.6764179 2.7121542 -2.4949608 1.5744367 -1.2910135 -2.3728173 0.35413828 4.3183193 -0.76135945 -1.7026211 -1.2219244 3.4148486 -0.030211926 -4.1822977 1.9572762 -2.4928868 -0.40224597 6.835759 -1.6598877 -1.0095079 -1.861007 -2.9022448 -2.119674 0.39839262 -0.5865603 -0.570486 -1.1544147 2.6600401 -5.6663847 0.9217212 1.6560152 -0.40266594 2.9056196 0.80119836 -0.9133941 4.868579 3.0018601 0.43181342 4.637987 1.935255 3.5463667 3.1048088 1.9684806 -0.8008902 2.977899 -1.3071663 -1.2827908 1.8390987 -6.752881 -4.1171017 -3.1153002 -3.8708203 0.28738606 4.0236807 -2.1076677 1.1835505 -2.7707777 -0.6393184 5.222928 1.3061885 -1.7352562 -0.82314414 1.1500555 -1.7994832 1.1076185 2.6655579 0.019001633 0.5132227 -3.6045992 -2.9863112 -0.42359647 -0.24338502 -0.717665 3.3796597 0.74883467 -2.919767 1.0066574 1.2684427 2.9576967 3.4069934 -1.7287285 -2.9564364 1.2545786 2.319835 -2.5685568 0.13392733 -3.8126528 -1.3961315 -1.1147796 -3.4477654 3.0331125 -3.3647335 -1.1861072 -2.6631863 0.575953 0.5775606 3.3499646 1.1362125 -0.4761027 1.8080215 4.8446393 6.115288 -3.2663443 2.2618074 2.4978502 -0.73168814 -0.51456827 -2.1376882 -4.07762 -1.8655708 4.413479 2.158493 -2.126454 2.7311492 -1.3709261 1.2858472 -1.2605393 1.7750657 1.1357172 2.3056693 -1.1807816 1.0771484 -1.791642 0.6290667 0.8474072 0.18476807 1.2654792	Phthalazine is an azaarene that is the 2,3-diaza analogue of naphthalene. The parent of the class of phthalazines. It is a mancude organic heterobicyclic parent, a member of phthalazines, an azaarene and an ortho-fused heteroarene.
45266803	-5.5894732 9.937214 3.9468281 -0.92736113 0.30255488 -29.555315 4.0321593 -2.6263723 18.315714 6.240504 -1.6332338 -6.501745 -16.566317 13.130758 8.611408 -1.858219 9.704537 -13.710153 -37.863895 16.605206 -9.808054 -25.036541 -15.901561 -5.650152 -14.058859 4.1484513 2.1102266 9.589224 3.672887 -9.732398 4.3307414 -2.4550915 3.459159 13.372797 27.424715 -0.68483466 -7.834421 15.198952 1.8097624 -0.0667957 -16.761309 6.2719407 -3.624142 0.35327578 -3.9788742 -1.9021366 -1.9751128 9.241135 -0.061482213 32.53065 10.445527 -4.978479 15.810454 -0.18692496 24.71722 1.9859662 -7.146214 15.981122 -5.8982387 -1.2843966 6.495928 -10.529559 1.3637336 8.844524 -9.662696 0.1953319 6.9034486 7.99747 -0.92198193 -12.529652 0.34417745 6.068705 -18.355976 7.276402 0.3619728 -10.897749 -27.285799 16.981483 0.0013754964 5.204539 -17.225182 -9.822319 -7.749322 5.435564 8.595133 -4.3407774 12.595525 1.5572308 11.279474 -5.3877287 -3.6641648 -0.3206076 -1.1249563 4.9266825 -3.7530212 -6.1144304 12.138323 4.8670907 2.946624 -6.8425384 15.333879 -3.855689 -19.789913 -0.13836479 16.415064 7.1772494 -2.6718738 0.6167534 0.8428525 7.467666 -12.541372 9.865905 5.795048 -2.635144 21.873938 -15.202463 -4.60947 8.695805 15.652112 10.88591 13.3063755 5.415211 -15.054156 -6.1489806 9.715409 -30.451317 26.199385 11.221259 -21.026295 11.992653 -0.8177426 5.585091 -20.2736 25.829803 32.22803 6.9030857 7.103748 -5.972638 22.418365 21.910006 -12.18029 -0.9856698 4.0858803 5.1356115 30.860044 -9.017371 -11.980798 23.802616 -20.087322 2.293344 12.374347 6.5218873 -14.2295065 6.976714 -0.7436373 6.700296 27.777992 13.037726 28.73979 -8.561649 -27.32656 3.419937 -12.004779 0.19593629 7.936239 -3.1250894 41.51614 12.967858 -17.399038 -1.3715261 13.476527 18.98746 10.124721 -0.9956367 -5.155976 0.63828605 16.66727 18.57502 -4.703027 -2.8411407 -17.405785 2.8835468 -15.411321 -0.17448246 0.18899931 -7.185942 2.7575755 -10.82533 5.152698 -1.4339793 9.390947 8.413958 4.706791 10.160588 3.3329344 8.677136 2.5960307 1.0521061 3.6898265 3.3742633 2.0698366 -1.6395826 8.509207 21.29028 7.4708967 -0.24897021 -3.996463 1.7947081 -0.39898622 11.149395 3.198848 -4.5685477 -11.605088 -6.1273966 -8.455429 12.795775 -1.0154569 1.223544 4.9446445 -8.728497 -3.2341545 -2.2653213 0.05044417 13.57845 -6.0920506 -14.892547 -14.734383 4.279106 7.5907035 6.4659514 0.41485685 3.964519 4.551332 2.3545935 -4.620367 1.6837724 15.372816 -1.5780867 -20.940166 -10.118562 -5.868806 -1.6094854 -2.5477726 -3.018902 12.952942 4.206061 3.7542121 -10.679819 -3.435996 -6.397308 5.8039713 4.962071 -10.374659 11.393978 9.745341 13.289765 0.6643363 -21.289694 -8.689002 8.157077 -12.703465 -6.8424625 2.047195 -2.0434778 2.5936167 -4.2401047 10.185068 7.7766776 15.58551 -2.0446813 1.7214613 -2.033387 1.6557524 1.1189692 21.766344 18.94931 -3.1394684 -9.405546 10.38987 10.037513 -1.10519 -4.9465423 4.407345 2.535508 13.470226 -12.924211 -9.894764 -7.4129558 18.827824 5.5009284 5.6123962 -9.992146 25.823915 -3.9483757 4.400202 -22.619368 -3.9817493 -6.8940725 10.904999 4.8632216	S. flexneri serotype Y O-polysaccharide (O factor 9-negative) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat. It has a role as an antigen.
49859645	-0.8915961 6.5786185 0.94420135 -5.8820167 -1.3569808 -8.947822 -2.716859 4.221021 -3.2943208 1.9671445 4.980135 -9.2909975 -0.8389008 -0.9144209 -1.909611 -2.076104 -1.77137 -0.6596253 -11.789681 4.697739 -7.732525 -7.76709 -3.8367097 -8.768603 -3.1340766 5.5837417 3.2347763 4.334174 -3.9028487 -7.6142898 0.6482636 -4.595689 -0.28659874 5.6654587 4.826882 6.2144985 -3.0676723 7.7994723 -2.7620025 7.237557 -4.795648 -2.7433891 -1.7750314 -1.6254389 -6.887701 1.8767699 -0.6496399 3.2148483 -3.698323 7.0748563 5.3829703 2.5714853 1.5594182 3.3604746 4.669181 -1.2436445 3.5933678 2.79836 -0.90317196 -3.4043345 -1.0644548 -6.547704 6.310889 7.5230503 -1.8068243 1.193211 4.363911 1.9555839 -1.785284 1.5673281 2.212584 5.027825 -4.649028 1.8500979 -3.7082906 -0.8638742 -3.2919064 2.0915926 1.2441771 4.734894 -6.87173 -4.8129225 -0.84586203 4.456152 3.253182 -5.1168003 2.5795617 4.673023 8.65775 -0.5016662 -0.34494752 -1.6365747 0.56419915 3.0816576 1.5005721 3.8729367 0.6254166 -0.51913536 -2.734649 2.8444178 4.9259615 2.42201 -5.4533205 -4.814386 -1.1356622 -2.8508542 -3.7272894 4.7146635 0.15539846 2.9949956 -3.3098292 -3.3024516 -5.4996557 -0.63971996 3.3894083 -2.7811375 -1.4088533 3.6297195 2.9028003 6.9485097 3.7282355 2.8395164 -7.932908 -0.65204215 1.2100799 -5.182426 6.68106 9.076183 -2.5861135 2.0136836 7.385368 1.3431966 -4.5162077 4.0200634 7.8678045 -2.520983 -1.6586187 0.31461006 13.2151375 -0.55049336 -3.7480738 -0.75834185 1.5353402 6.001366 9.555344 -11.036662 -3.0607634 6.043427 -3.8406632 1.7615553 2.818598 -0.06060642 -6.783887 2.4922655 0.35647884 2.617392 8.191356 6.1335716 7.2992125 -1.7363833 -6.9601393 0.38034743 -2.9961846 -5.560169 3.4177847 -2.2056606 9.471778 2.0722466 -2.7029943 2.9889963 -1.0396414 5.584014 2.4932876 -1.7187083 -2.8058348 -0.11048655 12.558891 8.756491 -8.443846 -11.12574 1.4626032 -2.376244 -7.450681 2.3731337 5.514186 3.08026 -0.19068158 -0.7546792 5.496669 4.7262607 4.618843 7.611011 0.7238859 -2.8122633 -0.59550244 3.039382 2.5446324 3.6119006 1.1291203 -2.62856 -3.9105878 0.15970215 3.6122882 3.0195718 3.2136247 -2.8344545 0.3830629 1.4241699 3.341954 2.1226127 3.3660152 -0.18836802 0.3955812 -1.0371643 0.66271985 2.6767883 -5.989419 -0.20061907 6.2595453 -2.3352826 -1.9136009 3.4169762 -2.2153327 5.106543 -10.406182 -0.011560231 -4.386982 3.3491664 -5.815263 5.7931128 -0.24143532 3.5488563 -4.9654746 -2.0017405 3.4533134 -2.0440068 4.2523713 0.06825713 -3.2889485 -2.043157 0.32817802 -0.71746445 1.3247197 -0.9700968 5.7278194 -0.6068741 -2.1339867 -2.3459716 -2.9831274 3.557721 7.368048 2.6513498 -0.92498076 4.6537213 -1.5103042 -2.1439323 4.8386054 -5.3307276 -0.9359251 1.5266719 2.0891464 -6.464017 -0.073702574 -1.5165231 2.171966 1.4209943 4.9209905 0.39604026 6.5737343 -5.4915433 -0.51425225 -0.38389882 -1.0669 1.4886777 8.217872 5.6829085 -2.4431002 -4.1454763 0.79706585 -0.7350954 -3.6979163 -0.49255115 0.18749644 0.6314312 9.727066 -1.394799 -1.1156613 1.9897357 6.43785 1.1898907 7.596055 -1.9668027 7.3249044 -5.4963984 -1.1879452 -8.80141 -0.38462472 0.7027007 5.4122567 4.173959	Psicosyllysine is an L-lysine derivative having a psicosyl group attached to the side-chain amino group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a D-psicose. It is a conjugate base of a psicosyllysine(1+).
440473	-1.2015791 3.7678974 -2.0893366 -2.3936234 0.28338313 -5.6428294 -3.6875587 3.1352243 -0.94332266 0.46341842 4.334434 -6.140548 0.114159144 4.7200003 0.16773534 -0.6880734 0.80457807 1.1592867 -8.075247 3.9760218 -3.8426788 -2.7484796 -2.2427526 -3.746536 0.088377476 0.25986233 -0.95065033 3.0517476 -2.6042058 -4.1803207 0.0859157 -1.4544547 2.420482 2.2547238 0.71942663 2.8410976 1.8076304 1.9119747 0.21858153 1.5457349 -1.4490597 0.54186666 0.26697218 -1.5607178 -3.4782498 0.29253933 2.7737076 -0.7957509 -0.47135392 2.4281685 4.0956526 0.9206401 0.7758455 2.2996025 -0.13038217 -0.30606586 -1.6653327 -2.6443284 -1.1549591 -1.4816215 -1.921678 -3.3482242 2.4179602 2.7747724 -2.6351953 1.0354207 1.1174186 1.2356387 -0.3171189 2.4824548 2.222174 1.1501864 -1.5512452 0.2982048 -2.6727133 -1.1301166 -2.8698757 3.3074517 2.8183534 4.56748 -1.8242399 -2.9850116 1.3707231 2.025782 0.2048199 -2.0876575 1.3500284 2.303911 5.150725 -2.4580603 -1.1912366 -2.7126024 0.4395744 1.4606113 -0.42689365 1.874886 -0.17741354 -0.4716894 -3.0487742 0.37367612 -0.116147116 -0.9141553 -3.940035 -1.9372029 1.4977546 -1.2617216 0.11587565 -0.32411197 -0.6682861 1.7201971 -1.4388889 -3.3632863 -2.5952184 0.029835656 3.2837274 -1.5380106 2.2351072 1.0797206 2.3697753 3.585542 1.4843019 -0.39663604 -5.0971856 -1.2417417 2.465703 -2.4755223 4.3445544 4.9256363 -0.22571488 0.5144732 3.7511814 1.3311346 -4.529686 1.8095052 6.3677473 1.915523 -0.39675534 -0.14798275 5.421012 2.5690215 -0.14166892 0.11335024 0.85162824 2.785277 7.9791417 -5.168107 -2.1670017 4.2194347 -3.0291417 0.6666992 5.159767 -1.328689 -6.637967 1.1674387 -1.5377941 2.2843187 4.7353373 2.5326169 1.6500484 -2.8270395 -2.3072782 -0.22480656 -3.813193 -3.1875324 2.3845165 -5.0245533 9.044128 2.528595 -1.3853773 -0.8047744 -0.17410275 -0.13307199 4.4906917 -1.1713046 1.0330789 -1.2708662 5.9441957 1.130459 -3.1961832 -0.7553246 3.477021 -2.5578134 -4.7635155 -0.892022 4.0776367 0.3901417 -2.8078182 0.7736029 0.45135406 0.80145884 5.388688 0.66218096 1.2700382 -2.1966643 -3.1618428 1.3168331 0.6304853 -0.63495284 -0.3023015 -1.8133464 -1.5508583 -4.020887 0.061789155 1.0393327 0.2411935 0.5946445 2.3659842 -2.033111 3.7803116 1.5974511 1.4136996 2.375079 0.8771694 2.170196 1.673786 0.901191 -2.284163 2.2403374 1.2373614 -1.9141845 0.0256988 -3.881042 -3.709993 0.632967 -6.312402 -0.29184386 -0.30497038 -0.93058264 -1.7147701 -1.0545342 1.4113386 4.884762 -0.50605583 -0.36740944 -1.4436773 -0.57070136 0.75540084 1.5177308 -0.9756772 -1.5438433 1.2495526 -3.060758 -3.732144 -0.30186325 1.5514274 -2.3865364 0.80842245 -0.36957443 -3.1130793 0.8640347 4.0868273 4.140257 1.3167397 0.6670239 -2.7646458 0.13188425 1.9057808 -4.5795555 0.030586362 -1.2572939 0.3770097 -2.2852156 -1.9877948 1.0574509 -1.7292495 -0.77335095 1.5244251 0.10209117 1.1069986 0.8846765 0.6581162 -0.57361686 0.58580655 4.3387127 5.904874 -0.12703826 1.3999441 0.08221072 -1.7505299 -0.7902116 -3.5869474 -3.3824139 -1.3287816 2.3275194 4.0714974 -2.5429482 0.9799425 -0.3212819 2.8502042 0.99924135 3.013105 -1.2923653 4.833544 -3.5838637 0.123722345 -3.1915207 0.6339014 -0.6042824 2.286058 1.6833501	L-mimosine is an L-alpha-amino acid that is propionic acid substituted by an amino group at position 2 and a 3-hydroxy-4-oxopyridin-1(4H)-yl group at position 3 (the 2S-stereoisomer). It a non-protein plant amino acid isolated from Mimosa pudica. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a non-proteinogenic L-alpha-amino acid and a member of 4-pyridones. It derives from a propionic acid. It is a conjugate acid of a L-mimosine(1-). It is a tautomer of a L-mimosine zwitterion.
13258912	5.074684 8.668686 -4.3583145 -0.77253675 -5.43452 -3.576692 -9.169457 0.04787758 2.4150138 5.7114587 5.9312906 -4.677309 -0.12323299 14.16652 -0.5387936 -0.6534773 11.090669 1.0211189 -6.2569633 4.070863 -2.0087893 -6.443844 -11.208933 -0.64568186 -7.048132 -2.3983674 -1.312753 12.0984 -0.081675604 -1.7650123 1.6682457 -3.5101583 0.29124957 4.7478895 8.390625 -0.64037025 0.8885362 3.7086425 -3.1805274 -3.1890492 -3.5823312 1.3748491 9.793773 -1.0942495 -0.20220156 -7.526333 3.0608053 -5.7778974 -1.8500443 -1.7757347 8.753628 -5.021435 5.338989 2.7240472 -0.33567828 5.858258 -3.223535 2.5766487 -1.1555818 0.3895885 6.240725 -4.543605 -7.473146 11.15371 0.8311895 0.43285787 4.2256866 3.5235808 2.0952506 0.18074247 -1.087964 -1.5408792 -0.47010052 -1.7203542 4.7323194 -3.2028847 -4.365817 12.59965 7.901438 5.5151434 -2.017889 -2.770434 3.6478221 8.113802 -0.1436983 -6.089993 3.8304977 -4.7375183 14.827087 -6.9148498 -0.7416067 0.1431216 -2.318402 -0.16530226 -9.644454 3.077733 1.5623264 0.47478467 -2.7939496 -0.016062021 3.4748638 -9.443578 -10.579779 -0.7292683 4.0586915 5.9590235 -2.6999683 -6.300655 -1.4324297 4.260661 -4.4543614 3.127443 2.369638 -1.8665394 7.1242895 -3.0228004 -5.692154 -3.863481 8.673261 5.4304924 1.3576651 0.7323852 -3.9072747 -2.4524355 7.2683353 -11.249354 8.441465 1.981175 -1.7321672 8.031822 0.20616718 -0.89752793 -8.541098 0.6283184 12.823947 3.656584 6.428398 3.1557837 4.973864 6.756409 -0.0018545687 -0.87799066 1.2753032 4.5580664 1.2834085 -3.6929376 -3.7023027 6.028533 -5.932813 -3.6979554 -2.0689847 -2.352904 -9.658919 2.4706168 4.374186 -2.4238992 2.8523397 3.8878767 1.7926315 -3.220068 -4.6540055 4.3976216 -4.9404674 -3.873151 -4.8893833 -1.3259013 10.120336 2.5225012 -5.0583034 -5.0629625 -1.1932067 2.9058063 5.004257 -1.2047105 -2.8446207 -1.0968059 0.06701194 4.931245 1.7938144 8.301661 -3.1367617 5.658091 -8.206944 -5.742486 2.8073642 -1.8725764 -6.2003384 2.7327478 4.06409 1.6349015 7.5158334 4.077049 2.531827 -1.886112 -1.5972643 0.9119592 7.9683685 -2.2271237 2.858457 5.099619 2.1106043 -3.8660402 3.2182841 8.915267 4.5403957 2.4959695 3.3410094 -4.9284625 4.6862555 4.990537 2.055602 -0.1921813 -1.1220531 -6.765089 0.9787999 1.4754443 2.368385 -5.631513 -1.27829 2.044822 4.979519 -5.9287467 -2.3404653 -0.63644123 -2.6659555 -7.7838144 1.5372401 -5.38691 1.0692792 0.9248736 1.7362806 0.10289802 10.469217 -2.6050076 4.1695724 3.515813 -0.06045015 0.59620154 -1.5279231 -6.8957996 -3.7026954 -8.652521 -9.321121 0.63763946 -3.1968195 -3.5378413 3.2701592 4.413363 -4.086369 -5.7368827 4.933783 6.162061 0.4405549 1.2316629 0.3325423 4.497482 7.2662187 -4.5681243 -0.33069715 -3.5513368 -4.6968346 -1.5145173 -4.160046 -1.0682842 -8.425036 -3.9499903 -0.24027625 -0.6299177 3.601272 1.3662231 -0.39981633 -2.1414075 0.41292477 9.636993 4.708895 -3.9680114 0.8372517 5.1498165 -4.332653 -5.83907 -16.27406 -2.5747252 -6.6597834 4.4067254 1.0087793 -5.807212 -9.4757185 -1.2818432 6.043685 2.0484812 2.9415746 1.6175706 11.984713 2.8312762 2.4094017 -10.031683 4.0053988 -3.6448483 -0.3330649 7.8737574	Seneciphylline N-oxide is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, a pyrrolizine alkaloid, a tertiary alcohol, a tertiary amine oxide and an organic heterotricyclic compound. It derives from a seneciphylline.
10788	1.097656 1.725463 -1.7862548 0.37321177 -1.8240072 -0.1121093 -0.7921755 0.9214309 -0.6151704 1.0071859 2.380071 -3.0284626 0.3979845 4.0674067 -0.4357595 -1.6077676 2.425018 0.7923605 -0.14411917 3.5031362 -1.6704311 2.3369133 -3.5993671 -0.52131295 -2.172631 -1.1997602 -0.4727345 1.2606498 -0.6555577 -2.202753 0.47519067 0.08777633 0.39425084 2.976135 2.0032551 -0.85997176 1.6815227 -1.4053663 -0.60841453 -1.463285 -0.18685433 1.1037786 1.3307879 0.5610678 -1.9100642 1.2176012 3.0191898 -1.7377219 0.6278093 -2.6746163 1.9312471 -2.0999198 0.31454837 0.39467338 -2.1674762 -0.09272577 0.045839958 -1.1808507 -2.8245082 -1.4757321 1.4330324 -0.55940175 -0.48687083 3.6826444 -0.97016305 0.113907486 -1.0689479 1.3744972 -0.784197 -0.0065304865 -1.1462555 0.4480677 -1.7447754 -1.78168 0.30421042 -1.3436248 -2.4954567 2.6042254 3.5011723 1.9273738 0.96391135 -1.2007577 -0.63523567 4.5618124 -0.30590364 -0.49295828 2.2091253 -1.3828528 4.443929 -3.4030986 -1.1983192 -1.2193679 0.33146346 0.0090987235 -2.7039702 3.5489094 0.05489669 -1.0070769 0.016047921 0.93209213 0.60959065 -2.887572 -2.1461833 1.3713853 1.0230446 0.7585083 1.7089263 -1.3730497 -2.8115797 3.9572139 0.14317901 -0.1501427 -1.6052871 -2.2662404 2.6480513 -0.9490449 -0.5366267 0.53622746 1.6401275 2.0259795 -0.27904052 -1.1857071 -1.0492523 2.0831606 2.2204309 -2.8478525 3.8477433 1.6789421 1.0237352 3.1627269 0.80876124 -1.1473696 -4.5937023 1.602346 3.4619164 -0.96074176 2.6384115 0.116828665 0.74509424 2.3711329 -0.3804421 1.4773166 2.1108096 0.5730076 2.7226584 1.3431808 -2.7819743 4.2876854 -1.1741424 0.7588791 1.4445294 -1.3795462 -3.2446058 -0.062409163 -1.241546 -2.3233893 -0.0067205876 2.147496 1.4827193 -2.2129953 -0.31913194 -0.94795346 -6.5273943 1.0801605 -0.98644173 -3.4003701 4.592437 2.349529 -1.3729837 -1.5159792 -0.44107527 0.21134931 3.5102115 0.41657728 0.89905053 -0.73529214 0.7282377 2.7072508 -1.0505552 2.0553904 1.1739612 0.47104317 -0.10059726 -1.4105481 2.2801003 -2.0764067 -1.1276145 2.1497893 -0.8908682 0.29084656 4.8493104 -0.014635429 0.43219513 -1.3114614 -0.14948884 0.5134524 0.2729724 -0.70615655 0.72423416 2.1704738 4.4766555 -1.2003641 1.1291567 -0.3927738 1.6273663 2.1069293 1.6221025 -2.5850697 0.22637397 1.5837626 1.2044063 1.0869617 1.2061039 3.3465989 1.9083302 2.5065696 1.3279501 0.5061409 -2.810108 0.68284136 3.4012408 -5.4109344 -0.3190306 -3.0721712 -2.472981 -0.62747765 0.22395894 -2.9991577 -0.80438495 -0.8142048 0.55703485 1.0392853 1.0158173 0.17046246 1.3612077 0.3069809 -1.5824112 1.080465 0.26966286 0.4891369 1.1928123 -5.393983 -2.3753138 0.11802685 -2.0944421 -0.38182282 1.7796108 0.7587727 -2.8916094 0.29237324 2.2686245 2.57904 3.9475794 0.11091913 -1.0329175 1.7396586 1.0883229 -1.5594035 -0.020655125 -2.9179242 -0.6768682 -0.15629585 -4.323643 -0.315459 -2.420495 -1.0161957 -0.3371737 1.4174718 2.729089 2.4410229 0.5928966 -1.7416894 0.5332495 2.808315 2.8617306 -3.1874082 1.1339812 1.51479 -2.8592124 -2.7243195 -2.392732 -0.32005554 -3.6636987 1.6402712 1.0897253 -1.2776254 -0.88486826 0.34848776 -0.4043679 0.31355825 1.1380464 -1.3457748 3.9644947 -2.0593138 0.9074495 -2.977837 -1.194597 1.3159747 0.21927294 -0.5399045	Dazomet is a dithiocarbamic ester that is 1,3,5-thiadiazinane with a thione moiety at position 2 and in which the hydrogens attached to the nitrogens are replaced by methyl groups. A fungicide, herbicide and nematicide, it is used prior to sowing or planting for the control of soil fungi, nematodes, bacteria and germinating weeds, and as fumigant for poultry litter and eggs to control Salmonella. It is a non-ozone-depleting alternative to methyl bromide. It has a role as a herbicide, a nematicide, an antibacterial agent and an antifungal agrochemical. It is a dithiocarbamic ester and a thiadiazinane.
70697901	15.028963 35.411243 1.5503088 -21.65594 -12.298139 -33.11827 -22.810606 10.191913 -27.668413 19.742352 31.828417 -26.30773 8.878425 13.572338 7.2627735 -11.660572 10.985861 8.3225 -52.49626 17.421663 -18.6037 -23.308603 -7.0798936 -29.018816 -27.046171 10.0615225 23.509457 38.274925 -16.76071 -22.73683 2.12329 -14.871777 -18.677319 16.894863 43.02078 24.283974 2.9322429 11.841125 -7.8693457 12.749232 2.4679792 -13.599252 -5.282257 0.36711484 -23.013676 10.694116 -4.0247707 7.154326 -7.897596 11.989336 24.543533 18.421818 11.072379 11.235629 3.786467 -8.5849495 0.01618433 12.31475 4.7007837 -21.581371 3.4328377 -28.502584 7.951186 29.704414 2.8155825 1.7319078 18.860012 2.0455387 9.265519 -20.42543 20.327997 10.179297 -24.59956 3.5528274 -11.581879 8.589208 -21.773876 22.124971 13.755788 22.962112 -19.684965 5.1309996 8.343417 30.373545 8.025771 -18.16584 -3.7499666 -1.9490049 37.91427 -8.903628 5.9387007 -1.2446355 14.042495 -3.6642091 -3.8400095 15.328666 -7.229717 1.5752984 -11.77363 8.7272 20.699377 -1.0598497 -20.044106 -16.275126 -4.7182593 8.061151 -19.054693 17.476896 5.144285 12.785323 -14.717906 -12.934953 -35.449463 -14.285074 1.9958336 -2.8947725 -25.236588 27.22304 16.436462 29.777855 28.827675 2.840332 4.182376 10.070384 17.859558 -41.37319 31.736025 38.62235 -20.856236 14.869682 30.389446 -6.366188 -19.064804 10.202314 25.20445 -25.698416 -3.6814313 0.22184226 39.584908 4.7833986 -9.567131 -2.6215143 5.4095874 19.635742 27.482586 -48.122868 -8.944458 18.72488 -18.323044 -7.193249 -7.6921816 -8.952867 -34.10357 18.295156 8.330555 -6.663633 0.92257595 29.512253 34.61166 -6.7650704 -26.399038 22.659565 5.2762637 -20.465677 22.106749 2.923215 20.364393 21.565493 -4.911644 10.304499 -11.030842 38.61033 -1.6342406 4.2922416 -15.20116 8.837231 39.92082 19.907927 -19.657528 -29.17632 7.0939713 3.3054852 -32.526722 -2.5172615 16.875957 10.874862 -18.468496 -2.872808 15.349489 21.4323 12.89552 36.231556 5.514861 -15.351368 17.900854 18.49185 23.78757 5.1191196 15.412035 4.7697315 11.352999 8.856272 3.915106 -1.7158599 13.763647 -12.082328 2.7863162 -20.381994 21.490885 -8.207312 9.723036 5.8784943 16.765802 -13.588805 4.21146 -2.736573 1.9564407 -16.354435 17.570967 -13.343402 -5.53556 21.577795 -5.2549105 11.719692 -43.78857 9.823981 -25.553568 8.796348 -10.671768 27.0137 11.0864935 13.799013 3.9538465 -11.542767 21.47689 -16.814823 13.006795 -14.107641 -24.621477 -32.650826 -13.931012 -0.49492228 9.022577 -20.231241 17.161314 20.218632 -22.227207 -4.273492 -15.593027 22.54244 23.844774 13.271598 3.411347 15.632122 0.8659759 -19.5998 27.09383 -1.4261878 -20.444326 -2.356235 16.236465 -19.521313 -8.027626 -12.993637 5.8377943 16.7863 32.33301 -3.5069633 25.091904 -10.464613 -4.2369676 -9.740056 -13.215013 1.2249373 13.248594 32.12465 -0.62299263 6.3578167 15.329729 -10.269968 -25.31924 22.20197 -9.14545 15.112483 29.313993 11.476485 -6.2247043 2.8193262 23.994875 18.169094 16.51842 7.35078 16.970402 -17.417484 -5.6456246 -15.387557 -4.0369177 11.73114 10.643216 7.745497	Mediomycin B is a polyene antibiotic isolated from Streptomyces mediocidicus ATCC23936 and has been shown to exhibit a broad spectrum of antifungal activity. It has a role as a metabolite and an antifungal agent. It is an amino acid, a polyene antibiotic and a primary amino compound.
68073	-1.410224 0.27968162 -0.9859064 -2.9828126 -0.3296848 -4.921972 -1.3843446 1.1274364 -0.2618009 0.6186035 4.051346 -4.339187 1.5654652 4.492733 4.1927595 0.18184857 3.0653758 -0.3075633 -6.613735 2.2143476 -1.0145524 -5.009231 0.6514097 -3.858383 1.6606658 -0.94438076 1.0663539 4.4109235 -1.6246403 -1.294804 -0.40562686 -1.4922059 1.7996726 2.5708742 0.15044777 2.4836552 0.42693064 1.4562025 1.0600039 -0.63796085 -1.2654525 0.9629858 -0.30748314 -4.1365647 0.9135325 -0.35900792 3.5733407 -1.4418674 1.3070467 5.552296 3.4526758 -0.123570256 1.3403697 2.4478111 -0.57177794 1.8874435 -4.3753886 -1.4817512 -1.0031742 -1.0997204 -1.4850745 -1.7817097 -0.09586509 1.0792289 -1.4607608 -0.86702 1.5003748 0.8207531 -1.3585875 3.3799498 3.250397 -0.010410979 -1.6402789 0.29207048 -1.9065303 -3.3722486 -4.3438597 4.3315377 4.5534897 3.7210677 0.31423572 -2.5049417 -1.295404 0.40905535 1.4706023 -1.4691203 -0.4274887 -1.5564331 5.160235 -1.3047832 -0.9083636 -2.478308 -0.39943966 1.1261702 0.84457195 1.3557075 1.6016002 0.744707 -3.527219 -0.5082995 1.612981 -4.5459313 -4.689793 -1.381286 1.7857314 0.35315192 -1.5892705 -2.0564919 0.9933573 -1.535233 -2.2800512 -1.235919 -1.5768652 0.06951325 3.5857353 -2.729805 1.1735874 -0.42782345 0.7167145 4.427429 1.7663046 0.10556723 -2.1211712 -1.476201 3.5571685 -3.4381819 2.8846173 3.435882 -2.214153 1.2500755 1.4731833 0.7912669 -5.645053 -0.40977505 5.7268014 3.3187447 -1.1800331 -1.2348521 4.939427 4.1798058 -2.479961 -1.3971082 -2.1164331 2.5630002 5.315511 -5.6585164 -1.0895875 -0.059133984 -3.3390837 0.6993376 3.3989606 -1.0503218 -8.232413 1.8706462 -1.2546275 1.4501526 4.1477804 0.9943645 -0.073486745 -4.0398126 -2.66961 0.20978715 -0.09866785 -2.2885883 3.8118405 -2.0329037 6.1276364 2.6603236 -2.1019747 -2.7300096 -0.22394417 2.2318392 3.6605349 -0.31258613 0.30935633 -0.63242537 2.9084957 2.1811075 -2.204861 1.5207417 2.3524587 -1.6335354 -5.948842 -1.2992786 1.9055842 -1.6348896 -3.7463417 1.9457433 -0.9173558 1.9704467 3.0340035 0.80887413 1.2008166 0.35232466 -3.851481 -0.1860233 3.1411371 -1.6958814 -0.6883097 -1.2154725 0.51444685 -4.152422 1.400262 1.8827724 -2.1469178 -1.3867329 0.14242405 -0.8383154 2.6929367 1.7349479 -0.3533783 2.9745374 -0.124213375 -0.9220437 2.3728898 0.13617663 -1.1179836 1.7125717 0.22243513 -1.3348112 0.9748165 -1.8186606 -3.1238942 0.28118265 -3.56986 -0.34863666 2.7288365 -0.36938232 -0.07086426 -2.350732 2.7553437 4.3795257 0.4058451 -1.7115828 -1.5549519 0.5937638 -1.777878 0.30690944 -0.27466726 -2.3889234 0.64943093 -0.95073617 -1.9456182 -0.062034607 1.2261925 -1.2748282 0.7908547 0.03353318 -0.59996766 1.032937 1.1175554 3.594356 0.35165095 1.1243116 -1.9826814 -0.95653975 0.71179044 -2.7966416 0.9677626 -2.2991028 0.09974812 -4.0010433 -2.808173 1.4389899 -4.114329 0.9435538 0.44551882 1.4992687 0.8441098 1.7232974 1.5391805 -1.6184524 0.32763177 6.5335445 2.9550529 -1.6353344 1.5791669 2.8961353 1.3200077 -0.28786278 -4.8268824 -1.7624035 -1.6827545 2.1185172 3.3142915 -3.24683 2.0407987 0.50974417 3.6098588 0.7396708 1.5103725 0.093661726 2.7919445 -0.76801497 0.16289671 -3.5887783 2.164946 -2.138367 2.1169865 1.5242672	2',4',6'-trihydroxyacetophenone is a benzenetriol that is acetophenone in which the hydrogens at positions 2, 4, and 6 on the phenyl group are replaced by hydroxy groups. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of acidic glycans and glycopeptides. It has a role as a MALDI matrix material and a plant metabolite. It is a methyl ketone, a benzenetriol and an aromatic ketone.
91746300	-1.8748257 3.0223587 -0.9156124 -3.7865682 -1.8686929 -8.962485 -0.39526808 1.8949381 -1.7764386 0.69951534 4.3760805 -6.451332 -1.2627928 -0.75014323 0.087181516 -3.3308938 -2.039841 -1.9198284 -8.440295 4.5849814 -6.9803443 -5.2773952 -1.8336802 -4.109778 -2.704834 0.7785593 2.0171688 2.123444 -3.9831529 -3.8909712 -0.22720465 -2.248006 -0.15137877 6.226763 2.7747054 4.585921 -2.2757838 3.6784742 -0.850362 4.8364096 -2.1433892 0.26006293 -0.7149386 0.716658 -6.4312716 0.8055162 1.6787211 1.0753556 -3.09598 5.66392 3.8930004 3.4133828 1.066692 3.2691665 2.1357493 2.430587 1.1937354 2.9395597 -0.7295925 -3.649394 0.49584082 -3.7097757 4.6429157 3.4227772 -6.046495 2.8385658 4.538151 2.8196526 -0.5971766 1.3367203 2.037115 3.416265 -3.9778373 -1.1901746 -2.8945522 -2.1257353 -4.3303194 1.989436 2.1518588 6.670306 -3.7769265 -3.2784162 -1.9371909 4.551236 3.074552 -4.052929 -1.9124743 3.6627464 5.1652865 0.7122501 -0.9875008 -2.0660155 -2.7952123 3.795994 -0.49142897 2.902524 2.8639581 -1.1218994 -4.0132113 2.242607 0.37846947 1.1975471 -4.087005 -1.5941179 1.062479 -3.0378597 -4.3856983 1.0811251 -0.6698819 1.888969 -6.0904064 -3.7305543 -2.391483 -0.024092104 1.6673554 -0.75897866 1.1057472 4.2919636 0.574687 6.1224303 2.2800167 0.31593993 -5.4269185 -2.5192604 2.8901994 -3.1671102 7.5674305 5.1485076 -2.0210953 0.8525031 6.270809 0.82607436 -3.4836807 4.2952085 4.701577 -2.168701 0.18299843 -1.3736686 7.983852 -0.08135787 -2.399755 -1.6751482 0.5980947 2.8542464 8.55825 -6.125931 -3.0769773 4.1696258 -2.2897534 -0.6695008 2.709054 -2.6283815 -2.3051803 1.1431347 0.36347833 1.1534678 5.2697783 1.7686476 4.048995 -2.0213377 -4.1586266 0.18706009 -3.1534479 -2.0577486 1.2910941 -4.2651277 8.204019 1.739524 -3.0684803 -0.88587946 -0.47627532 4.5451903 2.8819294 0.39517748 -1.6165149 -0.422752 9.650445 7.6482463 -5.7008157 -7.533186 1.7641264 0.5457872 -5.0074005 2.5189962 4.141041 3.5864472 -0.54808563 0.4912288 4.097123 3.3500159 5.2039304 5.562611 3.7828195 -2.2377646 -0.6305989 -0.099671796 4.6891713 2.3764336 0.013265893 -2.1121998 -3.6295285 -3.285485 3.596966 4.2789273 0.5871203 0.054600433 2.7092257 1.8729837 3.79889 3.7997377 1.5018699 -0.06415783 -0.8491528 1.1508362 2.3432696 2.8514624 -3.6125362 -0.49958724 1.6743629 -0.5101033 -2.0586283 1.1881481 -3.7445292 2.9839046 -5.6003976 -1.7871056 -2.9208817 3.6531882 -3.3651419 4.3499103 0.2902835 4.7744966 -4.216223 -0.21749316 2.127436 0.5897546 3.1630716 -0.039311558 -3.3171527 -1.2930009 0.6444434 0.36673594 -0.33630756 -0.24227288 1.4828297 -1.6699835 0.23798192 -2.3523426 -3.8845727 0.3479368 4.5438266 3.0487676 -0.23691566 3.503913 -2.9306152 -0.11976156 3.9188266 -2.5980458 1.4588789 0.84134114 1.4067708 -4.0427494 0.19216749 1.2927212 1.2969445 -0.9615255 4.040525 2.7928793 4.14005 -1.6987127 -0.067102775 -0.8611333 -0.07172182 3.501466 6.9393373 0.43670252 -0.23219962 -1.2862737 0.26410547 -1.9590104 -3.7713075 -0.4470294 0.17031662 3.764087 7.7423706 -2.8083208 1.2380401 1.843248 4.7161055 0.22868429 8.69168 -4.0743623 5.3775587 -4.7734437 -2.7204175 -5.3560157 -1.5869855 0.023146931 5.2800975 1.966275	Threonyl-3-sulfoalanine is a dipeptide resulting from the formal condensation of the carboxy group of threonine with the amino group of cysteic acid. It is a dipeptide and an amino sulfonic acid. It derives from a cysteic acid and a threonine.
443592	-8.581686 10.799927 -18.876286 0.9500235 -9.07309 -9.854047 -1.103304 2.4147897 -3.4306204 4.037993 -6.031003 -30.435575 -3.190076 7.519404 -11.561245 -4.3487263 -1.2300817 2.51749 -24.514894 1.5342442 -17.8513 -13.142783 -9.7093725 -18.598276 -13.1481495 11.328474 3.0287857 23.232256 -12.4676485 -14.64509 1.2649372 -13.0262785 -0.5360863 19.160795 20.477295 9.500836 -15.247887 2.7681966 -15.046856 8.933015 5.5653687 -3.7825131 -8.912697 -7.6068344 -25.181992 -13.334569 1.9031594 13.770545 9.573312 16.537018 8.327123 0.038523406 8.995286 15.150885 1.565708 -4.7765927 6.8499575 -3.7313178 -1.9141525 -8.637956 -5.212273 -10.983337 7.330514 23.947968 -7.360709 -2.806318 22.171356 21.401648 3.1520982 -7.3300123 -1.5006516 14.571675 -20.794043 -10.778621 5.224346 -13.354006 -17.383823 23.418571 15.169028 20.05234 -1.8017958 -8.055743 1.4480984 25.408186 5.5788345 -4.9139843 7.9493856 0.47951946 30.371893 -19.893423 -3.8304033 -0.8208724 4.163672 1.5262952 -11.082384 18.377426 -0.38131166 5.812425 -3.9725926 3.7465477 -2.372292 -7.420352 -21.060925 -0.76839256 14.742789 2.9314296 -2.202337 -3.084312 -3.4251068 27.217459 -12.526209 -12.972932 -24.732903 -4.9869123 10.966411 -3.2247488 8.997622 5.916734 10.990371 24.285734 11.087456 4.320761 -21.84202 -3.5070598 13.50904 -29.632006 34.936893 17.455624 0.67538726 20.09424 32.38388 -21.178913 -18.7841 13.3693905 25.9334 -1.2288203 11.332143 10.408097 28.71336 15.73672 -11.411515 -10.244582 -7.2071934 20.930769 24.124636 -19.439505 -10.723945 17.590633 -16.535336 -5.687258 -0.38065916 -4.558652 -41.826035 8.679479 1.0225086 -10.9356365 24.168428 12.785481 19.582611 -17.160326 -16.850645 9.599561 -26.639666 -15.945325 6.469474 -7.983219 24.413595 20.858591 -13.48434 -11.051577 -8.340586 23.724161 9.404032 -3.5373468 -8.719287 -16.1961 13.591598 30.061193 -19.074635 -12.231597 1.451925 -0.10982868 -11.308949 -6.7853584 19.05449 -5.286613 -2.4683778 16.569256 18.94931 12.335439 14.496507 24.90271 4.832566 -8.153912 -4.5394526 5.789594 8.078363 13.049644 6.5296865 2.6362529 -6.7294436 -12.071148 11.188426 25.04078 -0.49686536 -0.08821833 7.1337214 -11.9542 1.9524763 0.6802076 11.278927 -2.1648877 6.182893 -11.281712 10.692318 5.813018 -1.7253368 -3.0572207 -1.6860733 -3.059996 4.985042 -18.497223 -13.296444 4.096173 -35.696644 -8.868157 -3.1525939 -2.8364353 -15.241828 5.4372964 4.1156745 8.918065 -3.8158102 -6.223436 6.0618916 -5.108241 19.70197 0.018152863 1.5189147 -5.52206 -4.3967943 -7.6330414 -1.7382481 1.3339261 6.1725664 -6.7192698 2.7946544 -2.784621 -4.655075 0.30382714 28.639687 6.6538677 -12.90306 12.035405 -8.761793 4.944841 16.938078 -14.703689 -8.710716 -2.20672 -1.4824188 -15.273047 -20.212889 3.0407643 -6.579733 6.8554616 5.0394063 -3.0732713 14.655451 0.9221694 -1.3711017 -16.636976 -7.501493 11.942421 12.672417 -2.4241605 7.5587087 3.7606237 -0.85751593 -19.5688 -33.741383 -3.561123 -9.340597 8.982186 25.304937 -9.53967 -13.066177 5.2457623 27.824812 5.686283 9.744233 -7.920675 27.771421 -12.932051 -4.280948 -21.67918 9.790411 -8.236749 -2.0314472 11.980203	Surfactin C is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-13-methyltetradecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite, an antineoplastic agent and a platelet aggregation inhibitor. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone.
440119	-0.5510162 1.8096788 -0.961013 -2.7730849 -1.2598842 -3.6983852 0.5351218 1.6684079 -1.404269 0.030055413 1.3819087 -3.4284463 0.5219443 -0.7511258 -0.44446516 -1.4163139 0.037772983 -0.5636282 -3.7026272 2.4744344 -2.7520363 -2.833643 -1.0339034 -3.6665032 -1.3504869 0.6638806 1.824558 2.257617 -1.6052754 -3.1430957 -0.09348184 -1.264689 0.77968025 3.8068585 1.4402609 3.3870077 0.18403833 2.7890968 0.10224922 3.7023993 -2.105102 0.57009834 -0.65582025 -0.9864315 -3.7534742 -0.098237045 0.9321046 0.3512697 -0.55398214 3.0675905 2.2846053 1.2025404 0.21122847 2.4567463 2.0230906 0.0786024 1.3866671 1.0550307 -0.28480524 -1.4781373 0.129576 -2.370428 2.7814178 3.2387311 -2.5521276 1.4816697 2.2958357 1.272198 0.9479754 0.24809259 1.4586706 2.6469867 -2.946554 -0.010065047 -1.504349 -0.97355264 -2.4496365 0.5152128 0.35081416 2.6429687 -2.5844824 -2.153825 -1.2778502 2.6167881 1.2610269 -3.0166087 -1.912188 1.9122881 2.4554167 -0.024002671 -0.98516357 -0.3244205 -0.04923998 2.655838 0.27000785 1.5061431 0.24594796 -0.74710846 -1.550456 0.19615468 1.0201324 -0.40451872 -2.6532826 -1.8097146 -0.74167615 -1.0028317 -2.7631402 -0.16920823 -0.86320055 1.4298601 -1.4906852 -1.9018964 -2.382365 -0.23173317 0.04828447 -1.4944698 1.2013096 2.6601753 -0.20117725 2.8777363 0.7523323 0.52859324 -1.4864998 -0.80849063 0.5046355 -2.0395844 3.8743973 3.362392 -1.787358 0.37012827 2.9226732 0.6582149 -2.818959 1.8614259 2.8355699 -0.31248182 -0.951451 0.30289972 6.543047 0.2946621 -1.113381 -1.0833055 0.04319255 2.253558 3.6939704 -5.07882 -1.785353 2.1546948 -1.889178 0.6025615 0.7738155 -1.1309572 -3.2072215 1.3890913 0.4301347 0.3021638 3.5539248 1.9295983 2.69342 -1.0977178 -4.150909 0.18137453 -1.279471 -2.3521557 0.15281749 -2.856829 4.800261 2.0667214 -1.9947717 0.0046181604 -0.6389244 1.5872313 2.00566 0.81178916 -0.6432267 -0.8922586 4.837997 3.9576404 -3.8957481 -3.6244164 2.4819756 -1.7841773 -2.9180908 1.8238088 2.8243332 1.8575786 -1.4480513 0.34932166 1.1897645 2.285606 3.251737 2.2585244 1.19067 -1.753488 -0.82331413 0.10303891 2.1715827 1.343696 1.094534 -1.2087692 -2.7330587 -0.05797302 0.75959706 2.8346517 -1.3406148 -0.76256627 1.9971678 0.9431756 1.6638634 1.6319867 0.6677845 0.2022881 -0.24662462 -1.0146385 2.2785914 0.3512517 -3.0546978 -0.96414435 2.501406 0.10172637 -0.44921803 1.670602 -2.6768982 2.4633272 -3.4532917 0.13915944 -1.2365092 2.7105713 -2.6215024 1.6906887 0.32351103 1.3766834 -3.3300712 -1.0939872 1.1100962 0.5023286 1.7067184 0.37231588 -1.704796 0.025634244 0.50127983 0.7571209 -0.7860122 0.33733076 0.9478221 -2.2438467 -0.6472719 -0.62674654 -2.4198077 0.0039893687 3.8039017 1.408345 -0.8969455 1.2898945 -1.4999787 -0.72590786 2.675895 -1.144857 0.6661942 -0.012282848 0.76186156 -2.641721 -0.4858742 -0.051611796 -0.5993119 1.0871203 2.084151 0.028315812 1.717177 -1.7922031 -0.6674731 -0.04145167 1.736912 2.1628666 2.881544 -0.085456565 -0.99402636 -0.34446394 -1.5923839 -0.6125308 -3.0084434 0.44873863 1.1602911 0.6505086 2.7150266 -0.6971001 0.25262675 0.38898516 2.3430638 -0.9045629 4.464856 -2.3249426 3.235522 -2.486649 -1.7840432 -3.678051 -1.0241446 -0.5406436 2.9370537 1.8586096	N-(carboxymethyl)-L-alanine is an L-alanine derivative that is L-alanine in which one of the hydrogens of the amino group is replaced by a carboxymethyl group. It is a marine metabolite which acts as a fish attractant. It has a role as a marine metabolite and an animal metabolite. It is an amino dicarboxylic acid and a L-alanine derivative. It derives from an iminodiacetic acid.
21722000	-4.6899357 11.448173 1.8340774 -4.8049192 0.32463542 -28.952883 -8.9584 2.6422014 7.7499514 6.0640826 15.33231 -18.798317 -4.0096817 24.832504 15.926053 -3.2175481 12.657489 -4.4442253 -38.457542 18.389862 -9.152954 -17.935806 -4.8754864 -14.379058 -6.709375 1.0457423 1.336473 20.18867 -3.5743663 -8.047106 2.351716 -3.6705465 9.6294 13.416033 16.614136 5.3539653 -0.98927265 11.040995 4.9288197 -3.1462126 -10.597515 6.474071 -4.7692237 -11.305156 2.658219 -5.4178214 11.647282 -3.008546 2.5996068 25.900488 16.478281 -3.3645325 10.543966 6.6815557 9.762925 3.1362066 -13.68671 0.938855 -7.7198553 -3.5524158 -3.0410757 -9.324638 -4.74045 8.788526 -4.3825183 -2.6435466 5.2743754 6.672975 -0.36650258 -0.8637736 6.950364 0.8050112 -8.692464 6.438367 -4.4133334 -11.0150385 -26.12317 27.533216 11.8352785 14.7744465 -5.259716 -13.296244 -3.8080976 1.956891 5.562072 -3.5302308 2.520254 -3.1073837 21.997717 -9.737434 -2.9529648 -11.214806 0.7106777 1.8783937 3.4335635 -2.7705872 10.440275 2.5416405 -6.911197 -2.6708727 7.527931 -12.407913 -21.606007 -3.5563197 13.550542 7.390686 0.4438461 -8.120435 6.2463613 0.92354596 -11.814518 2.1054554 -2.721899 -3.9678419 23.584913 -12.473818 -2.5197048 2.6894693 12.350948 16.105223 15.820287 1.3613849 -15.371821 -7.299532 16.608156 -27.532078 20.26465 15.174491 -18.322882 9.587656 3.475337 4.252452 -21.245096 11.897431 32.305225 13.357163 1.8574362 -8.693242 16.3774 22.972395 -10.612621 -2.6565535 0.16467422 9.665907 32.838867 -17.35802 -8.76318 12.989144 -18.572206 3.0585315 20.218998 -1.7702689 -29.516228 7.6694555 -6.3946114 10.620757 21.861301 8.896814 15.3203335 -16.422974 -20.039324 2.876615 -6.9874687 -5.6735525 21.018261 -7.40516 38.6421 15.483895 -12.174248 -7.259853 6.623512 14.275608 15.312324 -4.6302013 1.0806187 0.016624674 16.592075 10.34162 -9.204485 4.8135242 -0.65900385 -2.4112709 -22.428146 -6.4992905 6.7634153 -7.3405943 -6.986259 -1.9772607 1.0702324 1.3216497 11.718987 2.8564548 3.9868681 5.681496 -8.619161 6.414228 8.854082 -3.7919936 0.03052795 -0.17284955 4.167909 -12.272146 7.585243 14.933607 3.1840787 -2.5099497 -4.1712346 -3.5868828 8.272518 9.684708 -2.248383 7.74096 -4.1318808 -4.953406 2.137666 8.273397 -2.745545 7.4330606 3.2707942 -10.52601 2.9119372 -13.19503 -10.518319 5.05271 -12.546282 -9.401284 3.0796058 -2.4973533 6.2808228 -4.8150806 8.8658905 17.895845 5.79487 -2.7691383 -8.907026 0.06971084 5.6727705 0.5918535 -12.243173 -9.642693 -2.651785 -11.452253 -8.147431 -1.9438448 10.032264 0.25230032 4.509857 -6.419085 -6.31039 1.372025 3.851435 12.716175 1.8648365 5.5657887 -0.27145717 5.5345607 3.7226634 -20.967216 -3.8326366 -6.979015 -6.4613256 -13.679245 -6.631826 5.48408 -10.08979 -1.7044212 4.4002333 5.197984 7.397979 7.2584524 6.099662 -5.774127 1.2767441 15.976439 24.67332 8.434251 6.7983875 4.188509 10.509257 3.1668622 -14.619178 -11.554279 -8.79428 10.527331 16.440546 -12.9314165 2.3006558 -5.392932 19.58346 6.026489 2.6459746 -2.2010806 23.87287 -3.9104464 8.284137 -16.38492 1.6318345 -7.333845 10.040144 11.001009	Isoscoparin 2''-O-[6-(E)-feruloylglucoside] is a flavone C-glycoside consisting of isoscoparin having a 6-(E)-feruloylglucosyl residue attached at position 2''. It has a role as a plant metabolite. It is a flavone C-glycoside, a polyphenol, a monomethoxyflavone and a trihydroxyflavone. It derives from an isoscoparin.
132706	1.2931607 10.174573 -1.707214 -6.6931868 4.544823 -2.7416112 -13.749967 7.2672195 -6.3728414 5.641948 8.962302 -10.622555 3.5312626 12.527627 3.3663666 -6.486676 2.2462654 4.5992975 -11.8031845 2.7641165 -7.3978367 0.47707847 -1.7079787 -11.236506 -3.8138506 0.99020505 -2.2823834 7.057249 -5.387466 -6.7475247 0.10318671 2.9118104 2.2494411 6.052709 2.8962395 5.4440265 3.972254 5.65999 1.8512056 -1.7406112 -1.9287968 -2.7134326 0.069713786 -4.213683 -6.7140646 -2.2358994 9.902961 -5.227731 1.080593 2.374235 7.724961 1.4367788 5.24621 7.314005 -1.272972 -2.079249 -0.92657053 -8.1507845 -6.843585 -1.5242975 -2.521525 -5.7950735 0.5411548 8.2272215 0.642839 -0.108787835 -4.054517 -1.4361874 -1.7508495 6.158211 -0.78611016 -0.18242475 -6.5146194 -0.91674465 -3.3416421 2.0131648 -5.1012106 8.677243 9.427462 8.336039 1.2940614 -3.1867633 5.9171004 5.27072 -4.015702 2.368161 4.632228 -0.34825802 11.207321 -7.4083166 -4.33355 -5.399221 1.8024192 -3.0801091 0.92572755 1.5902488 -0.41246462 -0.43831906 -1.4563295 4.33101 -1.5045302 -3.1433938 -6.8289514 -3.031457 2.6497774 2.855112 4.1784916 -0.99708 -0.27436644 7.0124774 -3.7805483 -2.6549273 -9.741644 -7.344545 8.018963 -5.749444 4.653749 4.3657045 6.205386 10.446609 8.544456 -1.973515 -11.434475 -1.3870914 12.793884 -9.7508 12.848695 7.149358 3.5674093 5.189141 10.036465 -1.9295962 -12.165457 4.360759 14.393116 3.8543859 -0.65029824 -5.3685026 8.883806 9.294279 -5.812843 -0.70778024 -0.40519723 7.486341 10.401571 -10.965058 -5.8717985 6.303178 -13.828425 4.686995 11.981006 -4.017084 -16.495863 2.4202917 -5.52121 -3.2968152 4.8500857 5.8786497 5.9874706 -11.352482 -1.5979415 0.46661404 -10.98625 -3.9489849 7.9257307 -5.9420156 12.565196 5.160573 -0.19300058 1.254203 1.029981 -2.787394 9.122429 -1.5446856 3.7848797 -3.3982427 7.283539 -0.5868665 -5.879334 -0.7989458 8.551943 -2.1507065 -3.0023956 -3.4196563 10.849872 -0.4998644 -7.06448 6.581656 -1.2263291 0.107739754 13.562237 1.6875751 -4.392576 -4.785143 -4.3301535 -3.4159322 -2.309268 -1.1759685 2.5993266 -0.75608003 4.7986 -11.269103 1.4633008 3.9121335 -1.4202543 4.7393413 -0.29803342 -3.0747018 9.933719 3.7520967 -2.3084424 11.7438345 10.70748 6.787338 7.266876 6.0884027 -1.0677209 5.049009 -1.8157387 -2.93754 1.3798295 -17.048859 -9.127642 -2.2483423 -15.34806 0.6894671 9.0884075 -10.458392 2.7349815 -5.7713037 -2.4584706 8.640323 2.6137714 -7.5594215 -0.051814526 3.8944166 3.2793646 2.1831589 5.172378 2.217181 2.1458976 -11.0012455 -6.0376954 -0.6557644 1.2158536 -2.3988414 9.505636 1.4483604 -4.9173155 2.6088057 5.585612 5.229929 7.7158866 -2.3615801 -4.6535387 -0.6721581 7.107517 -9.061201 -1.6247578 -12.135482 0.5529195 -3.751223 -11.165732 5.27671 -5.5361037 0.20634437 -3.9372706 -0.31897345 4.0793176 6.4438596 0.22916852 -0.93276244 4.343209 10.04625 14.126006 -5.921273 3.340538 1.9663574 0.46567762 -2.4367785 -6.11336 -9.122306 -4.450401 7.1436477 7.449143 -1.6952609 6.196724 -4.177815 5.3968625 -2.612339 4.516409 3.704101 8.289677 -4.3700843 4.6474357 -6.661738 3.42302 4.551356 -0.79724216 4.5114594	Forasartan is a member of the class of pyridines that is pyridine which is substituted at positions 2 and 5 by o-(tetrazol-5-yl)phenyl and (3,5-dibutyl-1,2,4-triazol-1-yl)methyl groups, respectively. It is a nonpeptide antagonist of angiotensin II, type 1 (AT1) receptors, used for the treatment of hypertension. It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a member of tetrazoles, a member of pyridines, a member of triazoles and a member of benzenes.
71768156	4.3091226 8.6983385 3.3275564 -13.388191 2.1436524 -9.8159485 -5.918341 9.112499 -10.055992 6.1877103 11.552092 -12.936331 2.5502343 -5.9124165 -2.4771826 -7.0377517 -1.8816276 9.100314 -16.85922 -1.1977668 -9.29105 -6.6288824 0.2949664 -21.464285 -5.1481104 11.960682 2.423664 14.440479 -9.966183 -9.789315 3.0832763 -9.096644 -2.226028 10.056037 12.333087 10.6153555 -8.146257 22.311285 -3.490392 12.363537 -3.123601 -14.289172 -1.3543353 -4.113033 -16.451597 -0.6079325 -4.7244925 6.7631245 -1.6817554 12.099427 12.91341 6.917288 10.31273 9.935352 9.255699 -12.0029125 3.373266 -0.7672687 0.8355847 -5.9058223 -2.7900908 -18.595886 3.0859687 21.116121 8.872857 2.0739818 0.4443573 -2.7888243 6.133594 -3.661846 0.075584844 -3.02406 -9.640855 9.450019 -4.6572704 1.4764407 -4.4636955 9.820842 2.7562926 3.3059313 -13.216956 -2.874683 1.0422422 13.407638 4.4807525 -1.9481256 5.461192 5.231297 21.317142 -10.138522 4.5040445 10.395032 9.344303 -1.4016143 1.2136382 -0.9665868 3.1934693 -0.116099395 8.833673 12.4410715 9.996294 7.075383 -8.673549 -1.8992579 -14.607049 7.829112 1.2760237 2.9602845 5.796986 15.804633 -8.751566 8.019033 -15.104026 -3.48371 2.5822413 -2.0321937 -4.4147525 8.622956 11.052985 16.882374 19.741093 6.646576 -10.167268 -0.7300492 8.513684 -26.158405 13.771727 19.77463 1.5470371 11.6214905 19.566254 -10.193498 -8.130204 8.626073 12.6011505 -5.1373014 6.706468 4.4858923 24.053837 0.032856047 -10.9644375 1.2780609 1.1776989 9.211305 19.461464 -27.621511 -8.594912 18.559763 -14.91289 1.4009519 4.623747 -0.22976027 -12.388392 6.2103086 -8.504386 5.2271433 9.693359 18.204292 26.14903 -2.1057577 -18.516829 4.438068 -9.642519 -13.645275 13.527386 2.4771779 10.995188 16.121964 -9.222644 12.702289 7.12937 17.300621 -2.6886258 1.8073771 -5.043024 -1.453499 25.42544 11.464366 -21.838905 -23.549202 1.90243 2.8638492 -9.466365 3.512366 12.411957 8.380819 -4.1825147 0.7981331 9.67963 15.623977 4.453719 21.769966 -4.0390615 -2.0749917 0.45725214 2.232241 2.9923887 11.829694 9.599904 2.9444978 -10.8758955 -1.7330548 5.190905 6.205949 3.2344859 -12.475311 1.8985705 0.34230608 1.1389811 0.8746688 -7.0553713 -1.8024162 9.815956 -16.006945 0.5765171 0.1834767 -10.997772 -4.159182 15.063237 -5.4763074 -5.560184 11.747208 -9.515835 8.487664 -30.610662 4.8999786 -9.541127 1.2581432 -12.01992 14.354473 0.2280458 3.2638607 -9.649148 -8.786477 2.795189 0.60110766 18.458498 0.2314202 -9.442131 0.29887712 -1.057914 -4.6743765 6.6586857 -5.516647 6.383096 6.463094 3.5155137 -4.5974197 -7.4855137 14.025658 10.629076 -0.9401463 -1.4857459 4.29651 2.8287725 -6.5932894 11.109773 -11.749512 -11.407087 -7.034097 4.3307214 -10.191819 -2.0938246 -8.512621 9.477308 0.27256888 1.9558583 -9.488406 14.036871 -6.6038947 -8.82961 -7.4428606 2.0892434 5.0082555 1.9668154 19.675232 -7.2150755 -6.0150027 13.576819 -6.0154967 -9.900702 0.15550995 -4.4844646 -1.7980471 16.392084 7.7347975 2.521067 -1.826404 12.058818 10.51907 15.644976 4.3554115 12.040862 -1.9912426 6.035462 -12.767835 8.0550785 -0.47413483 7.7197857 8.146127	1-O-stearoyl-N-acetylsphingosine is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and stearoyl (octadecanoyl) respectively. It derives from a N-acetylsphingosine and an octadecanoic acid.
25229575	5.0212216 7.7528486 -3.0478363 -7.934068 1.1467222 -17.131788 -14.187358 12.098498 -8.716408 12.727711 27.752405 -18.98596 0.9879892 18.283861 14.946666 -17.822584 10.485637 2.668025 -24.95243 9.233105 -13.17978 -13.865167 -5.4498396 -11.025012 -0.60660213 -0.35220003 6.155594 17.372725 -15.160638 -16.131248 -6.770689 -5.604949 -2.4070547 12.595623 6.7405515 13.579236 1.446153 9.573985 -2.017957 -0.9739684 -3.363035 -2.4451334 11.553224 -5.19904 -5.944662 6.907442 15.791242 -9.387719 -7.0294514 3.1946144 13.604907 4.076669 12.697564 13.43774 -9.760317 6.729024 -12.808146 -0.012060389 -5.5962687 -7.805753 10.588231 0.18832067 -7.503319 1.5370256 -8.232166 2.738694 5.8341804 3.9833958 -1.2850864 -2.7339826 11.05544 -9.614338 -8.336921 -3.7661822 -6.9419117 -8.57477 -10.947324 18.374445 21.197193 24.124361 6.8603134 -6.796606 -6.599528 13.364782 -1.1532689 -0.7677546 -13.036963 -0.6172111 18.074104 -2.0057888 1.5087123 -4.6184626 -4.938982 1.7844838 0.19429053 10.119851 9.459832 -0.7922045 -15.549062 9.71508 -7.8967667 -9.067328 -14.789605 5.953204 -1.5009953 6.8606334 -3.262173 -11.479145 6.658705 7.5050335 -22.093891 2.6016192 -9.481217 -14.354221 9.732931 0.029138839 0.76591074 4.454786 -1.4547694 29.77001 18.14345 -7.235273 -4.199377 -4.9087305 19.77802 -20.263762 19.489288 5.2576923 1.6764883 12.747843 12.535247 -7.808767 -11.537607 5.940025 14.3665495 1.5295597 4.8291945 -9.954581 12.482311 17.1557 -11.698207 0.09595569 5.690547 2.4310997 22.935299 -12.982602 -16.847078 12.786929 -6.3877816 -6.634723 12.014053 -15.684822 -13.347174 -1.5817128 1.6760172 -6.892459 1.4606868 1.8441665 9.725687 -6.115937 -2.2781742 5.9232445 -12.284828 -1.1223893 12.855767 -5.2072463 15.870753 11.512424 -11.598147 -4.96841 7.657209 10.598515 8.532847 0.34579685 0.29923943 1.8887329 15.067268 8.814707 -10.571549 0.046089012 11.01005 9.21769 -15.303664 -6.8145103 4.408801 4.6184025 -18.238373 12.346758 -2.941456 1.7020515 21.09727 9.86785 4.8268757 0.4500675 -1.9658186 -5.1918807 14.115488 -1.4140284 2.0568416 -0.9912281 4.0357604 -21.132086 8.4688635 9.785023 -0.8269094 5.4995117 3.5893543 -7.768121 14.378274 5.9105077 -9.188803 15.989143 4.2561965 1.9797723 14.681381 -5.5627003 0.10152611 -4.085553 -6.1948104 -2.32899 3.9640992 -7.134637 -19.579424 -4.076257 -9.465634 -5.514569 8.470462 -2.877655 11.291356 0.5391556 5.273943 22.204014 5.3723207 -4.123975 -1.4288116 -4.1974683 0.7338117 -3.0788069 -6.5573964 -13.089675 0.68548167 -12.314922 -11.645181 -1.2528843 -5.8249793 6.4805984 15.657315 2.384452 -11.465068 5.3089294 5.64441 16.940407 13.277223 -3.5043817 -12.940187 -5.753875 9.591674 -1.987168 -1.1231219 -19.148613 6.3559203 -12.398349 -6.664707 7.693317 -10.549654 -1.3018457 6.4419127 8.537057 8.421978 7.3939834 6.8054323 -9.327684 3.476284 29.22293 16.756512 -1.2587183 5.4108105 15.858658 6.059599 -7.6502023 -23.106764 -5.312598 -12.467322 12.602702 20.18437 -6.0713687 8.576113 1.7629181 19.720818 8.332921 19.265715 0.53785914 17.64628 -2.7839637 2.4420242 -8.8835745 -1.2442664 7.505316 14.983974 8.67159	SNIR4 dye is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR4(2-).
46878588	15.621248 21.250399 4.3731627 -56.763245 -2.0682251 -55.572704 -16.40057 28.832216 -22.86299 18.834608 21.26456 -70.067184 3.9554455 13.749773 -5.627747 -30.659307 -16.670126 0.8919012 -76.659256 11.557259 -57.753315 -34.649418 -16.264975 -68.11512 -41.2739 21.081638 12.467475 73.68955 -35.584362 -34.404907 13.66952 -36.48541 -27.530806 37.628757 60.12591 23.23454 -26.96036 54.664745 -28.04902 33.810726 -8.908289 -41.462124 -11.8200865 -17.262093 -63.66661 -14.9925165 -9.355034 24.798418 3.8827853 64.03429 46.124737 9.843199 27.438492 31.500717 31.313877 -29.45998 15.153728 7.3984537 -4.5448985 -24.344479 -10.405912 -76.04549 21.993752 85.176445 10.236743 14.020127 23.231401 9.570623 15.784702 -14.255197 -9.516132 8.074308 -48.386497 22.927664 -18.216833 -5.7030997 -31.363995 50.49029 15.807706 36.448025 -47.82956 12.040415 -5.007977 44.998875 20.10335 -23.829027 27.113073 12.870328 92.2389 -25.150013 0.13282846 20.684668 13.791063 -7.5293117 0.52874887 22.370556 8.47778 15.880992 3.9047687 40.650684 27.088095 21.17129 -32.88352 -8.210493 -29.194565 19.110695 -9.974739 13.180713 -2.2118256 47.51403 -30.382332 4.681685 -47.636562 -2.3925486 13.562482 -5.5475206 -5.93982 34.737865 37.741806 61.520702 59.247307 25.536285 -46.340897 6.89244 13.557461 -87.61757 68.23691 69.59349 -4.3383512 14.993091 78.938324 -33.650505 -45.93627 41.270687 42.019848 -12.391914 11.74132 15.979811 80.94587 -2.943777 -49.426243 2.2297537 -15.05607 21.897646 63.298454 -96.01349 -25.99505 52.893337 -47.33821 2.7018123 3.908029 -9.461868 -63.019 41.563465 -6.2214622 -1.016903 33.885143 64.844666 77.54568 -5.7212143 -55.332546 15.778796 -32.290764 -55.559376 22.651552 1.0112836 61.655674 51.990974 -32.12226 19.765116 14.769804 75.57026 -8.049353 14.507594 -31.799616 -20.746208 80.28884 55.85381 -82.451454 -98.017715 10.599446 15.828406 -30.139875 13.199328 46.26991 23.397984 -15.429111 15.788906 35.38954 66.16037 20.20359 82.12332 -15.622667 -17.418407 8.597981 -4.150586 9.524173 30.716131 25.519825 17.47066 -23.061098 -3.0672448 26.411812 45.70495 7.602167 -35.24204 10.495519 -3.9566457 20.343943 14.372415 -7.4982038 -25.816 1.7497969 -36.151733 -20.814507 15.043081 -25.721478 -8.280962 43.21293 -17.57126 -22.909483 15.447839 -31.357943 28.904045 -103.21042 3.0491154 -42.192627 18.385601 -26.734123 56.872902 11.611633 19.631083 -22.39425 -27.983816 36.447628 2.2208617 65.22528 -1.539448 -35.16806 -9.966107 -22.492971 9.021414 30.152092 -23.171669 33.69851 23.784954 -2.7664695 -29.267736 -33.1406 16.802378 27.80772 6.041138 -2.8349254 17.387478 -2.7787008 -12.854978 18.4972 -32.160034 -27.66583 6.5046015 8.480714 -25.183756 -5.3661003 -17.825787 39.2574 14.591938 14.862447 -13.787555 43.89562 -11.749009 -8.81289 -41.42593 -5.298273 9.722532 39.80994 39.040707 -5.7223744 -8.606173 35.536797 -21.982126 -43.1064 4.0321507 -18.729738 15.068891 63.77552 10.079808 -12.122901 -7.2413273 42.149548 27.039537 56.41535 21.258251 49.950153 -33.255325 -5.015346 -69.76509 13.078535 2.5827825 19.934317 29.872833	Sulfolipid-1(1-) is the conjugate base of sulfolipid-1 arising from deprotonation of the sulfate OH group. It is an organosulfate oxoanion, a trehalose sulfate and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose. It is a conjugate base of a sulfolipid I.
21672389	-1.1803584 5.0341144 -4.239727 -3.718089 -1.4830552 -8.105193 -5.4224997 1.3006427 -3.8592727 3.2270472 3.9968352 -5.227634 0.50722104 3.533287 -0.85531867 -3.4596508 0.96131283 -0.392031 -6.053926 5.7859473 -4.034667 -5.231891 -4.3337426 -4.9798293 -1.0290475 -0.011518747 1.6073424 3.7959795 -1.8376858 -7.6640997 -1.0985591 -3.3319468 1.7021563 5.949217 2.6506708 4.447244 0.14786807 -0.030785365 -1.9600195 4.4562263 -4.7667575 3.8426843 5.243465 1.2547833 -5.3131776 -1.0529542 6.2288 -3.0316498 -3.4101222 -0.24692371 8.98098 0.7545505 2.6251829 2.2014709 -0.05361685 -0.6638489 0.92421454 -2.3914568 -2.819959 -1.0593727 1.15348 -2.8584552 0.28677085 3.9216354 -4.86683 4.7394223 1.3810799 2.5950265 -4.004359 1.8531337 0.86402035 5.663502 -6.662358 -4.335718 -4.0871916 -3.1971722 -6.9511456 2.6434355 4.646607 7.7197104 -1.6494484 -5.6599493 0.6894398 4.0894327 -0.3796136 -0.8274844 3.6954203 1.835867 9.153769 -2.3435998 -5.6281066 -3.3945763 -1.8973395 6.704419 -5.036206 4.777754 2.0104644 -0.1506736 -6.6862154 0.5738919 2.8716667 -6.418287 -6.6186824 -2.7415671 4.240011 -2.811083 -1.5136683 -4.1857524 -2.4292839 4.0187736 -1.620184 -4.068681 -7.6459126 -3.0907829 6.4853997 -3.4668632 5.623291 1.2868006 1.6138558 4.9263134 1.1617094 -4.477594 -5.442613 -1.0397837 6.8692794 -7.162242 9.6993 5.275972 1.5539069 2.6356802 6.7134914 3.293449 -9.7789 5.9333897 8.945793 -0.0667443 0.054130107 -2.8704782 5.5121593 4.305468 -1.2213016 -0.96025777 -0.07824151 3.1265059 12.357039 -5.405245 -2.1829796 7.435987 -4.8164897 -0.5998472 6.271512 -3.8939996 -9.067238 1.1592706 0.7078771 -3.077122 5.99304 1.421819 2.0172765 -8.450109 -4.660098 -0.18545038 -9.327004 -1.9168829 1.16529 -6.9097824 14.616867 4.354246 -3.6805863 -3.6224189 -2.5156136 -1.1568003 9.672995 1.798514 1.7287695 -4.7396965 6.970081 6.7616677 -4.5041647 -0.48833263 5.6071315 0.7142984 -5.1286087 -2.868548 1.7170237 -2.4463642 -4.9320846 3.7871566 -0.10292477 0.18543173 11.001375 0.25513956 2.9625368 -3.297683 -5.4944873 -0.6954254 3.165038 0.82684237 -0.58702433 -1.4763749 -1.8904734 -9.911315 1.5985025 5.4371476 0.99526 0.7551752 4.6347823 -3.6584284 5.993496 3.0444179 4.775608 1.9946193 2.3882482 5.221754 3.5290658 3.7434921 -5.291922 1.1470486 -0.08658644 -1.7751997 4.532403 -4.752102 -5.0496354 -1.8722428 -10.574749 -2.0723855 4.041943 -2.2807548 -5.5666833 -0.200391 2.2514966 6.9781117 -0.72239876 -2.5689254 0.13417727 0.8618428 -1.291388 -1.8708473 1.2751255 -1.44225 1.361752 -4.804608 -3.553109 -1.5063951 0.39889467 -3.7371235 2.9210165 1.0797095 -4.1457953 0.62421215 5.878527 7.870378 -1.0590543 -0.5978345 -4.4427547 3.9176588 5.200054 -3.158675 2.2468822 -5.0319953 -1.6214372 -4.290758 -5.9298325 -0.12716222 -3.9190016 -1.7556 0.10578489 5.3878555 4.1042128 2.7397666 0.15744752 -0.28116575 2.8948426 7.8425784 6.816473 -4.4640474 2.080821 1.7108606 -3.5364392 -2.3509278 -6.0016546 -4.4820285 -3.328738 4.711429 4.2789354 -2.4445531 2.8047786 2.8518167 2.186483 -1.2480538 5.9420257 -1.5564129 6.0843973 -2.0304246 0.89090943 -9.824699 0.79743433 3.0227098 1.7439729 4.411069	Cephalexin(1-) is the anion resulting from the removal of a proton from the carboxylic acid group of cephalexin. It is a conjugate base of a cephalexin.
121596194	-10.959567 28.368753 5.800483 -1.5775149 5.5170856 -91.32942 4.6003337 6.7250104 38.480274 16.647997 11.173615 -24.696434 -37.45233 23.472038 29.65513 -20.577778 10.173267 -28.829 -87.21046 48.48966 -40.649853 -51.34147 -33.05353 -25.764456 -28.473997 4.858179 6.819736 24.383814 -10.671598 -15.568719 -3.6064918 -1.3264465 11.171582 44.662506 52.33254 13.06061 -19.314785 41.212753 7.0587378 -0.78557986 -37.347687 14.6192465 -0.8926097 10.396457 -17.487778 -1.4773537 9.461265 11.742937 -13.5586815 76.02526 27.192842 2.057861 41.85807 17.107445 45.485043 14.492135 -25.864721 33.708923 -21.009115 -11.39235 23.599052 -24.170227 1.0054694 15.305768 -34.311867 4.588213 19.040384 19.658092 4.4710264 -19.217506 9.312523 8.095202 -30.411785 13.428613 -6.8691726 -37.51207 -68.10785 49.291885 15.300642 25.523798 -24.17723 -36.38016 -19.008516 17.877993 19.805708 -16.644188 9.782908 16.684422 32.352573 -8.399931 -2.3534136 -9.520073 -15.376503 19.590113 -7.1246285 -17.044556 42.62893 -3.4779768 -4.8900847 -6.371949 15.125814 -2.0849552 -56.031845 3.2347865 34.69425 13.892064 -16.480484 -8.989373 9.971266 15.534102 -50.016808 20.90688 17.15091 -10.958005 47.430984 -31.405895 -11.254522 23.647568 31.636885 45.742855 41.66441 12.850785 -46.44992 -34.985474 37.961403 -63.560764 67.35961 23.312857 -44.080647 28.842266 2.7382052 6.1365314 -37.892555 61.55862 71.71026 15.44708 27.805994 -23.824762 52.703526 47.845295 -32.481075 -7.4026775 13.758748 15.742333 90.327736 -27.434416 -33.397743 60.03349 -37.52191 4.067746 41.5119 -1.571083 -17.122976 -0.5652093 0.05892214 25.01798 66.99427 23.764717 62.66492 -13.984252 -62.34948 2.907699 -38.3031 10.621371 21.90107 -16.38408 103.36216 25.908857 -50.21347 -13.674826 36.180454 36.20973 36.787117 -8.89623 -8.622871 5.775507 57.298378 51.869057 -17.000422 -7.8953066 -32.22941 22.33987 -43.83445 1.432478 8.147551 0.5786375 5.6331353 -24.155779 18.699276 -1.8125541 34.24264 24.667833 21.370249 28.895111 -5.5625305 12.276482 24.732355 3.9140303 1.9270898 0.48493126 -8.340899 -25.284662 34.627666 59.843502 19.441977 5.4965405 -5.889232 9.731777 7.425328 41.118343 -5.6146784 -5.0933304 -28.4017 -8.767882 -2.259247 26.595795 -7.996321 -9.47884 6.834578 -24.126812 -17.328222 -11.581314 -17.23952 31.58146 -13.686438 -44.108086 -22.998604 20.446772 19.765043 17.982803 -0.74133193 29.40489 9.080999 9.906185 -7.469918 7.801798 37.586258 -0.07774192 -53.000847 -22.248735 -8.565294 -11.511159 -9.231512 -1.9111612 17.700512 5.398605 24.146986 -31.219414 -18.462713 -10.244595 11.695627 19.837257 -15.378227 19.176662 6.8944426 25.648283 8.276903 -56.30414 -16.00012 10.0760565 -19.978533 -24.892921 15.224809 5.1670823 -0.37435666 -27.476648 21.212025 25.008682 33.084404 3.2256339 6.569175 -0.36157376 7.548863 22.872301 65.40756 38.392284 -1.7077968 -25.591658 32.501205 14.878128 -11.736063 -16.333658 6.2361794 14.100088 50.66658 -41.97924 -7.666501 -14.514525 53.967518 13.572328 37.657497 -32.77555 66.47017 -11.799735 10.579883 -51.9105 -11.7477255 -18.947565 42.70638 14.203564	Alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-O-pNp is an amino octasaccharide comprising four D-GlcNS residues, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is an amino octasaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.
5289337	1.6404035 3.1471848 -3.6336093 -0.6901586 1.1964259 -1.7776413 -5.6471887 0.77975154 -3.9094107 4.40137 3.64009 -5.460604 -0.8115963 -1.0192155 -0.5420978 -2.5451229 1.8351302 -0.7603601 -6.2469997 2.649547 -2.6581879 0.20993462 -3.5478659 -3.1268969 -2.621122 0.7819875 -1.958364 4.4276752 -2.1085985 -3.4569154 0.6748495 0.5745373 0.808882 4.011427 3.6937947 -1.7221799 -2.8198488 3.7181327 1.0585035 -0.38061485 -3.9127934 -0.3120256 -0.36146283 0.66816545 -3.9034116 -2.2798824 0.4350982 -3.0269113 -2.668549 1.4901453 1.882339 -0.6115218 1.6049857 0.68182147 0.9425975 0.7754766 -1.7179406 -0.43536386 -2.6607711 -2.4011068 2.376686 -3.010059 1.2840092 3.9728708 0.19319835 2.08792 1.8909214 1.0825967 -0.30742502 0.35097843 1.1805544 0.67012733 -3.8255024 0.4252991 -1.0111203 -0.5788599 -1.0890445 3.992138 1.831009 4.2462163 -3.773006 -2.9331467 -3.5177972 4.7054653 0.71868956 -2.7837095 0.5113842 0.5165938 6.819219 -1.3738079 -0.92477286 0.6978909 -1.9972371 -0.10814017 -3.2534053 -0.9123911 -0.59286547 -3.9966195 0.97819984 2.7650394 3.237396 0.22310847 -2.9691935 -1.3077794 2.441958 0.63868356 3.2273436 -0.70244145 -0.29867035 3.3746696 -2.9830396 3.0198157 -2.0501068 1.1428179 4.175548 -2.2501764 0.114959754 -0.5836464 1.5811998 3.5156286 0.9305104 -0.34259456 -3.1725926 0.28781226 0.18040498 -4.968713 4.886728 4.5216064 0.9239578 2.3499005 3.7037568 -2.2912724 -1.7933316 4.7547383 2.01632 -1.9952319 1.3566674 0.40750116 4.173943 0.81878674 -0.32144374 -0.24454567 2.613683 2.0749774 4.343637 -2.2701845 -3.4067638 7.2040467 -5.002712 -0.72199285 1.9913226 0.12363278 1.820813 -0.042179316 -1.320159 1.4564751 2.9614377 3.9043107 4.1040363 -0.9100267 -3.6333153 -1.5876057 -2.6701696 -1.2080767 3.0030196 -2.1112597 6.582854 3.1261473 -1.3599423 0.14599793 -0.9168926 1.5334488 1.6133895 -0.7680069 0.4518422 -1.6360272 3.7011044 1.6542083 -3.626709 -4.2714515 0.35959414 0.3575288 -2.8130805 -2.378091 3.020872 3.3314404 -1.1884129 -1.4358215 2.9640796 2.1446497 6.215392 3.4036314 0.06957477 0.76496506 -3.2267122 1.6812863 1.8971412 1.0412102 2.948842 0.36172166 -2.9098213 -2.5427668 0.53503364 3.6128674 1.8679123 -1.4658903 0.74788857 0.6731253 -0.014965266 2.5738113 -1.7522346 0.66867936 1.0792971 -3.3285823 2.2364514 1.4239287 -1.0883554 -0.914518 0.63399583 1.2073725 1.6857955 -3.2800207 -0.9645077 0.110698685 -4.86386 0.7291917 -1.9801573 -4.0063663 -2.6897676 2.0788343 -1.7822357 0.23567426 -0.9586195 0.7256034 0.5668433 3.3576925 1.8879966 1.342197 -0.5276518 -0.9278284 2.3852708 -3.0614161 -2.0108097 1.4510039 -1.1081502 -1.9323262 3.2059777 -0.96344894 -1.6106367 1.6175852 3.2328653 -0.5710999 2.0735192 3.4988697 0.5362263 4.0617695 1.6092099 -5.4406433 -1.3166016 -2.8216395 -0.03337586 -1.7433763 -1.4416739 -1.1039072 1.7912784 -1.9100307 -1.2118309 1.9561279 2.4851637 1.3201201 -5.0665545 -0.051607586 2.0569723 -0.10362759 3.1443272 0.17327258 -0.18202777 0.044227898 -0.7573211 -0.18279871 -1.8645684 -4.2306843 -1.4784453 -0.0057868958 3.8182466 -2.8223133 -0.56437695 -1.2622054 0.29329234 -0.28748578 2.0936954 -2.098751 2.9848795 -0.62034345 3.1026723 -4.2442636 0.9200943 1.3454741 0.71161515 3.300173	{3-[(1,3,2-dioxaborolan-2-yl)oxy]propyl}guanidine is a member of the class of guanidines obtained by replacement of one of the amino hydrogens of guanidine itself by a (1,3,2-dioxaborolan-2-yl)oxypropyl group. It is a 1,3,2-dioxaborolane and a member of guanidines.
6038	-2.0746524 3.3763132 -1.8162041 -0.28552482 1.1829834 -4.4038587 -3.2482584 2.2459013 -1.6739218 0.38592434 1.5374088 -2.5071018 1.3446717 4.653736 1.8298248 -1.4964974 0.76192516 1.3689008 -4.65801 2.5565393 -3.064326 -0.20884839 0.61428154 -3.0854752 0.42743775 -1.7816788 -1.1407402 3.2537997 -1.2256258 -2.549914 -1.748249 -1.0839812 2.3314004 1.5483654 0.24025147 2.806949 1.9173396 0.8720047 -0.4701392 -0.01562883 -0.053466335 2.2364728 1.539683 -2.221409 -1.8489159 -1.6599898 4.40581 -1.0461243 -0.40535977 0.78574675 3.920205 0.29841512 0.86252856 1.5768888 -2.4646192 -2.0864294 -1.9189574 -4.363293 -2.9642124 0.7183808 -1.4913671 1.8143532 -0.29610994 0.121664554 -1.5546025 1.9544399 -1.868443 0.89962995 -0.44083455 0.7705926 0.16913593 2.1068497 -0.44884372 0.17248964 -0.8625957 -0.79319143 -2.3043442 3.295319 2.8732789 4.3170686 2.0942476 -2.3234558 1.8491635 -0.14475304 -2.618679 -0.7921042 1.5140052 -1.1606483 2.6575232 -1.6213613 -0.7457305 -3.5844462 -0.14309582 1.2834587 0.3361811 0.8571432 -0.84347093 -0.49072936 -4.4316344 -0.30009738 -3.4215508 -1.311794 -2.903267 -1.5549897 2.9078505 0.3748952 1.2627544 -3.279085 0.51019424 0.8942044 -1.4345843 -3.7366102 -2.4570234 -1.3780267 4.6804914 -2.1193857 3.5084903 -0.06138476 0.6947528 3.3142014 0.5287458 -0.76222223 -4.550301 -1.8756042 5.1399293 -3.0956101 2.5891373 3.0622218 1.4181734 1.3463434 3.5027292 0.23292986 -4.5110364 0.7793201 4.1663938 2.100324 -1.264646 -3.2504406 0.089855224 3.9939396 -0.57912874 -0.88492656 0.6194223 3.2639475 6.391689 -1.5182786 -0.058149554 0.9722307 -3.4586062 0.94923633 5.2889013 -2.2968543 -8.731371 0.6379998 -0.8492243 -0.6252587 1.7730937 -1.2110071 0.18796247 -5.224745 0.63417137 -0.15640102 -2.8161025 -2.0783894 2.810392 -2.3236809 5.4498863 1.7653428 -1.6102345 -2.2543046 -0.99989045 -1.6511004 3.5644536 -1.3361075 2.7667222 -2.5563116 2.359696 -1.1906271 -2.2304518 0.80198634 5.009972 -0.75493705 -2.5424485 -0.33497417 3.159392 -0.841611 -4.6416965 1.4745635 -1.0761938 -1.1608431 5.7482095 -1.3571852 -0.32001653 -1.877145 -3.832028 -0.46600443 3.1419096 -0.8564254 -1.543237 -1.1568644 0.38092607 -6.4018297 1.8312074 1.6517024 1.117031 1.7803712 1.0000935 -1.9180964 4.481806 1.8273282 -0.20307404 4.5097795 0.91638553 1.5754836 3.7966726 0.97977287 -1.3531834 2.0145495 -1.2834407 -2.1503482 1.0134797 -6.078162 -3.98925 -2.5971487 -4.4592686 0.18754905 3.1459396 -1.8130932 1.0042893 -2.7329206 0.9894945 4.7402277 1.601242 -0.50282955 -2.2535293 -0.80974877 -0.88276005 0.45760086 1.252717 -0.68122923 1.0964347 -3.781423 -2.4105659 -0.28391987 -0.726347 -2.035984 2.213695 0.13119465 -2.315892 2.3161664 2.1847126 3.2271895 1.9625264 -0.62841403 -2.7742403 0.8543309 2.0826795 -3.1066878 0.13627928 -3.0043912 -1.0275083 -1.123964 -4.370114 2.186072 -4.7046995 -0.64805984 -1.7197301 0.34145027 0.26642397 2.1100786 1.8271198 -0.7221177 0.2983041 4.6717415 5.2155232 -1.981067 2.909893 2.824224 0.00065617263 -1.28356 -4.087346 -4.9323144 -3.09196 4.2335835 1.3758966 -2.1111412 1.8158046 -0.9067644 3.348488 -0.47896072 0.4339574 0.68222296 4.526109 -2.0840952 1.0557733 -1.6284759 0.55089337 -0.14710629 0.79396224 2.0608194	Quinolin-2-ol is a monohydroxyquinoline carrying a hydroxy substituent at position 2. It is an intermediate metabolite produced duting the microbial degradation of quinoline. It has a role as a bacterial xenobiotic metabolite. It is a tautomer of a quinolin-2(1H)-one.
670	-0.38214934 1.7288551 1.4022598 -1.8102713 -1.1150565 -3.1471434 0.30416957 0.7145025 -0.12611198 1.7790055 1.3248638 -1.6168292 -0.7578011 -1.0057535 -0.24090916 -0.43247634 1.091207 0.18950519 -2.7708352 1.142001 -0.8044862 -2.7021925 -1.4432734 -2.212077 -0.960006 0.45679885 1.2590544 2.4759886 -0.9934669 -1.5191793 -0.495802 -1.6984156 0.22072324 1.2171826 1.790857 2.3472378 -0.73363656 2.595046 -0.21500525 1.9370551 -1.0543978 -0.22117439 0.6244529 -0.70751464 -1.1647463 0.94797283 0.0942893 1.3712927 -0.39740208 2.2088997 1.2814615 0.2761034 0.90721214 0.49395525 0.7683609 -0.1623415 -0.08378826 0.5595652 -0.22953275 -0.9320886 -0.13239826 -1.5778416 0.7707428 1.2794753 -0.8913145 0.3473336 0.64119107 0.12418109 0.35537633 0.33812314 0.5543516 1.7105377 -0.59616166 0.6653997 -0.49930105 -0.40565705 -1.171086 1.4363139 -0.5104967 -0.10306694 -1.3100089 -1.7917765 -0.35582715 0.37839055 1.3646657 -0.82254624 1.5029895 0.80634147 2.1775017 -0.40124083 0.22355966 0.35336575 0.5587941 0.8128652 0.13668923 0.3439802 0.64783335 0.23901564 -0.6415842 -0.034638792 1.2511365 0.14284457 -2.2373333 -1.7915072 -0.9336283 -0.19893558 -1.0744005 0.68038166 0.6348818 1.6687288 -0.54465926 -0.45066917 -0.6564454 -0.6926629 2.032425 -1.2035033 -0.6846098 1.00647 0.3731688 1.9285383 0.9703025 0.66865784 -2.192729 -0.16342235 0.009654507 -1.5437083 1.7363715 2.1974027 -0.5675644 1.6116109 0.91374844 0.6816799 -2.6314325 2.0267358 2.9541473 0.93422127 0.9584223 0.39339086 4.802769 1.5509086 -1.4704018 0.27212703 0.037055973 1.7523314 2.9007614 -3.777729 -1.5911138 2.4117618 -1.4473667 1.2350227 0.8689696 0.74116105 -2.2639003 -0.05726271 0.18240324 1.2478572 3.0655482 2.1170034 2.7154338 -0.6501513 -2.7180247 0.3077191 -1.138867 -1.7094278 0.11710338 -1.0677685 3.4362347 0.60120225 -2.2943728 0.9169723 0.50024074 1.628757 1.6859508 -0.786795 -0.8355403 -0.3095566 3.2859688 2.9097495 -1.1846699 -1.302473 -0.30625236 -0.7202542 -2.2220578 0.9962455 0.9307116 -0.0024742037 0.01371247 0.37852705 0.08195292 0.57931346 1.4251003 2.0031896 0.5932964 -0.022647828 -0.9362682 1.0946221 2.354585 0.7563453 0.01259172 0.22378165 -1.2712309 -0.23871428 1.344997 1.8840352 0.80273926 -0.44985622 0.35685083 0.5465232 0.8104099 2.0237222 0.63192725 0.122099206 -0.13710093 -1.7101493 0.6214024 -0.53007853 -1.2248693 -0.10299761 2.0934608 -0.24069822 -0.35742235 2.191791 -1.1843631 1.7169578 -1.9999219 0.36027423 -0.74770164 1.6366299 -1.2010372 0.37000054 0.21125163 0.024550613 -1.2320758 -0.42202157 -0.16585836 -0.436943 1.0440441 -0.31989944 -2.0216985 -1.1115462 0.14254668 -0.016159303 -0.8178636 -0.06295757 1.3108009 -0.5869216 -0.9833811 0.52623975 -0.9143598 0.9711507 2.3656144 0.6045567 -0.4709728 -0.061921142 0.526602 -0.9357148 0.6809975 -1.324545 -0.5587745 -0.20101425 -1.0155677 -2.8624885 0.61555433 -0.23106268 0.83398676 -0.052854717 1.2136427 -0.022994094 0.78458107 -2.251453 -0.65606415 0.9522372 0.00400126 0.5255905 2.2467082 2.6757908 -1.0144596 -1.5982733 -0.048960418 0.49124688 -1.2011784 1.2149792 -0.29261816 -0.741617 1.4341056 -1.0004478 -0.43989393 -0.0608854 2.1947575 0.7926453 1.6137515 -0.39469683 2.3191917 -0.3354571 0.20411807 -2.6089945 0.54445344 -0.016790941 2.1840186 2.0064263	Dihydroxyacetone is a ketotriose consisting of acetone bearing hydroxy substituents at positions 1 and 3. The simplest member of the class of ketoses and the parent of the class of glycerones. It has a role as a metabolite, an antifungal agent, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a ketotriose and a primary alpha-hydroxy ketone.
11647372	5.536639 13.203172 -5.141074 -5.001455 2.4593554 -1.600231 -20.608393 3.7904932 -6.082943 5.0716195 12.36437 -9.528718 -6.500641 17.581411 -1.4353073 -2.2860112 7.9849586 3.1064682 -9.147841 8.603303 -9.850824 3.8968122 -9.543383 -8.358761 -6.4132304 -2.6096554 -1.0608445 11.394805 -1.056257 -1.3072251 4.205469 1.8617834 1.6404586 9.997993 5.7723203 -0.11005734 8.007308 4.929196 -1.6352091 -9.558783 -5.057835 -0.7980326 3.9207954 -0.39560485 -4.162488 -4.265266 9.349771 -10.6909895 1.3315073 -0.23424089 7.156685 -0.07284276 4.6407065 0.49288577 -5.0575514 3.310571 -2.1531222 -1.6729404 -9.308446 -2.1279044 5.76011 -3.0169773 -1.0238007 8.696639 -0.32965463 -1.9345524 -1.0996203 1.3343017 1.6237712 3.1752644 -3.1245904 -1.0435742 -3.5575287 -2.8692868 -2.1250536 0.7650349 1.0085256 16.36434 10.797198 6.580345 -2.8267455 -7.8542457 3.254566 5.282732 -0.035526156 -6.7829766 1.6012433 0.8707546 15.816863 -8.654533 -6.7625318 -10.796962 -2.1257005 -3.3536372 -6.6836877 5.420085 -6.8618264 -2.2502 -5.0773726 6.0479927 0.63806397 -9.643474 -7.225033 -3.9973836 4.872858 4.382596 1.0448301 0.49168608 -2.016485 7.2273946 -3.3532178 -1.7244558 -3.0030987 -4.4673 14.961946 -10.580618 -2.9404197 4.417416 5.9848614 7.694108 3.8925083 -3.2455857 -9.87484 1.4525255 8.756802 -7.7532873 15.933548 7.836484 0.111070134 4.8756847 2.2755897 -0.79803246 -17.517204 8.515265 14.136185 3.641378 3.460815 -2.5085015 2.5138717 5.6028934 -1.2199203 -1.7803876 3.9934795 9.547843 5.6655188 -2.2826478 -8.244975 11.705588 -9.9465065 0.020050608 6.3850465 -2.526721 -5.4136276 1.3536003 -4.829673 -2.5565884 3.0932693 3.7778792 4.877209 -7.2284346 -1.747916 -5.8071856 -13.422203 -3.4112558 0.09179266 -9.494898 15.35456 4.0097785 -0.10205324 -1.1598163 -2.984969 -7.590223 11.1391945 -5.033155 4.781403 -3.1688755 0.7826931 0.32964736 -4.104144 4.0188794 7.377862 1.6367731 -1.1269525 -0.029885694 9.544947 0.28608853 -2.9976256 4.1603403 0.11552885 2.0310888 16.317766 -4.88507 -1.8063223 -4.0973587 -4.252941 -2.0816019 -1.8596302 -4.5998864 1.3288321 2.894653 10.121015 -1.9548347 -0.3423467 4.0476294 2.3465872 7.302016 1.6221731 -4.165055 6.2050214 6.2398925 0.28632578 5.411677 4.6775217 8.9267235 9.202667 4.682605 3.0296896 -3.3541245 -12.761951 0.4696127 8.440655 -19.58462 -8.03062 -10.152724 -8.626295 -2.6975884 5.7096424 -10.143462 2.9143748 -1.9473506 -4.18813 4.807997 5.0125275 -2.8466525 2.305152 5.4032273 -2.1794581 6.450234 2.5661294 -0.387592 3.9971914 -14.159111 -11.499942 1.7548542 -3.4991007 -1.9133793 5.6771965 4.615831 -9.57908 0.08187859 8.990818 6.806155 15.367721 0.009635165 -7.631259 2.5284839 5.682749 -8.772006 0.2598121 -11.640011 -4.417589 -1.3131524 -9.23088 9.623558 -9.645045 -2.5794632 -9.005704 -0.5262115 2.9237688 8.755079 -0.13904203 0.15775095 1.9742528 4.069218 19.934221 -9.17072 1.8351926 -0.903597 -10.571485 -2.8082628 -9.955783 -4.2669067 -5.011163 8.70303 2.9217732 -3.356303 -0.044612765 -5.560028 -0.049527377 -4.727169 1.1247352 -3.1295419 12.497661 -6.48872 2.2622728 -12.105759 -1.4416255 4.128243 -4.7697186 3.8491967	ZSTK-474 is a triamino-1,3,5-triazine that is 1,3,5-triazine in which two of the hydrogens have been replaced by morpholin-4-yl groups while the third hydrogen has been replaced by a 2-(difluoromethyl)benzimidazol-1-yl group. It is an inhibitor of phosphatidylinositol 3-kinase. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of morpholines, a member of benzimidazoles, a triamino-1,3,5-triazine and an organofluorine compound.
91857885	-2.1626196 13.220301 7.5209146 1.0639086 2.3411632 -33.23969 2.9843342 -1.2241627 20.948717 5.3197618 -2.7404995 -9.0747595 -15.300696 13.045217 7.882289 -2.997833 8.127362 -12.288152 -40.26824 17.89654 -8.4727955 -24.390232 -17.014334 -8.429041 -17.008339 5.3987317 2.8810186 8.483946 3.3391433 -9.840704 2.3149366 -1.0679934 6.1986847 14.184154 28.588316 0.036377925 -6.695117 15.577104 3.8547823 -0.08526192 -19.884995 5.458697 -2.8364773 2.8367088 -5.096754 1.1005127 -0.65319324 9.089572 -1.4588422 33.241917 10.9751625 -4.074321 14.756185 -0.16844672 24.637293 1.6057451 -6.1306562 13.912548 -4.9180427 -2.0492697 6.547662 -12.450569 0.43890917 9.06758 -8.665968 -1.1970432 5.237312 7.0906205 -2.6973076 -14.200816 2.1819403 7.797724 -12.98123 8.581956 2.6063576 -8.761962 -24.760267 19.47534 -4.0525656 3.4244025 -12.548532 -12.543155 -7.065669 3.608065 6.7049146 -2.0095077 15.726806 4.225703 11.040856 -7.0565505 -1.615078 -2.571807 0.19515382 3.5488274 -1.0418905 -7.8429246 14.973397 5.2393966 0.24021511 -5.840986 13.7285795 -0.5251725 -21.64744 -0.50432813 15.996217 7.398821 1.2160136 3.7313156 3.7267897 5.614886 -10.599546 9.555973 8.072588 -4.532326 23.527048 -14.860531 -7.52163 6.694401 17.64939 11.24905 16.046501 3.777774 -20.044573 -6.590575 7.42879 -31.779976 23.546719 12.455644 -20.55801 13.287335 -1.05536 6.1199675 -16.384792 22.167181 35.77035 7.9030013 10.583561 -4.3495507 21.686714 21.188545 -12.046527 1.5055155 6.636303 4.946462 35.680138 -9.643435 -13.680972 24.426657 -19.675232 4.215553 17.139736 5.6641192 -15.130753 5.3420043 -1.7329949 12.146362 28.185349 14.819488 29.862978 -7.7187457 -27.680086 2.9624615 -12.035395 -1.5119737 9.45739 -3.87214 45.982384 11.274225 -13.614 -0.076226726 13.368435 17.262325 12.821337 -5.2744317 -3.8496463 3.7098942 19.274172 17.182968 -4.0339065 0.23679882 -17.586195 3.404283 -16.980415 -0.71106344 3.134917 -6.244519 7.121401 -14.780817 3.0048978 -3.6135695 11.271126 8.7029505 3.537903 10.196194 1.9431851 13.181664 1.661565 2.32856 2.9304035 2.441281 0.98468167 -2.0124514 8.6769285 19.600601 8.8484335 -2.163879 -5.5431447 -0.059006386 -1.0267172 13.000623 4.755124 -3.4160686 -13.656647 -6.1351767 -9.178225 13.540303 -3.5885146 1.3248394 8.644607 -12.104963 -3.7493632 -4.0968494 0.013194218 14.627558 -5.274756 -16.539932 -16.298882 2.1755168 9.174359 4.4308157 2.0367289 3.3278983 5.9145293 4.0375123 -5.1433554 1.3199999 20.087847 -0.08577947 -20.642708 -9.983655 -7.4766297 -5.698902 -3.1677802 -1.3074526 15.123801 4.1289783 1.5746443 -12.492183 -2.7713552 -3.6148095 4.4836574 5.811008 -10.146216 9.7591915 12.474939 16.269506 -0.7541629 -24.399973 -12.497574 5.9699903 -12.921634 -8.255891 4.5362997 -0.053453792 3.272387 -7.1074734 12.909066 5.721687 12.584862 -1.1742045 0.44124717 2.8756306 1.0935508 -0.032741576 24.16617 25.159348 -0.8430365 -11.223348 11.65408 9.839157 3.5577788 -7.0652637 1.8437849 -1.3257154 15.192829 -13.662092 -9.586616 -8.764967 18.609573 6.3631563 4.6880693 -8.900658 28.725597 -1.2455585 7.749818 -21.128674 -3.1548405 -6.6564536 12.168832 6.849204	Alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-beta-D-Glcp is a glucotetrose consisting of three alpha-D-glucopyranosyl residues and a beta-D-glucopyransyl residue joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-alpha-D-Glcp and an alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-beta-D-Glcp.
14136859	-1.3625994 8.594525 1.2910955 -4.0455155 -0.74258035 -17.061806 -6.60008 0.33086568 3.886934 4.421325 2.377204 -7.7516775 -2.3115501 9.694601 4.7493587 -3.3614976 7.089745 -1.6760272 -19.063108 9.234153 -4.478249 -10.306771 -6.105695 -9.858041 -6.74466 0.04350464 1.3510536 10.993765 -2.417356 -6.199816 0.70203674 -3.785322 1.9708058 8.165759 12.145895 2.71021 -2.975625 9.843526 1.8167675 1.5027573 -7.5144887 3.4155354 1.3365424 -3.7668326 -2.7947109 -5.409075 1.8997151 1.8276018 -0.6337015 15.34907 10.804271 -2.01134 7.4627748 3.5492954 6.885355 -0.17350206 -4.7419095 -0.34583956 -3.987315 -1.442272 -0.58160216 -7.3790016 -3.3934283 8.190278 -2.0544355 0.19867599 2.3792799 3.9707205 1.3081652 -1.8897566 0.81266123 5.290245 -6.909177 3.8248904 -0.7189214 -6.3970103 -15.961629 15.081421 3.662728 8.518317 -4.473821 -7.5093713 -1.6354043 4.2747846 3.812287 -3.4019248 4.292509 -0.15968671 13.304741 -6.448531 -1.3930999 -0.9018148 1.8651974 2.6841025 -1.7169175 -2.5964575 4.9792943 1.3358222 -2.4262226 -3.0777545 5.5341034 -5.28889 -13.159905 -3.5789993 7.368475 4.4604945 1.2991977 -6.8576965 1.0779728 5.3657727 -5.0801997 0.60456824 -4.4405513 -2.3705442 12.352207 -6.9946203 0.35690504 2.789675 7.459216 7.9138737 8.083548 0.8654725 -10.301115 -4.1724772 9.466562 -20.017405 15.33681 8.110596 -6.1065454 7.205519 5.9313164 1.112412 -11.198735 11.530758 18.132294 5.8841453 2.2836955 -1.2584122 13.432242 13.1002865 -6.7959256 -0.55799186 -0.58723825 3.8613966 19.38788 -11.211019 -5.768141 11.696792 -12.033793 3.085668 9.99766 0.47935054 -14.40279 3.4366012 -2.47242 4.334642 13.3871 8.56798 14.782454 -8.964484 -15.865394 2.0236452 -4.9927373 -4.6495605 8.060989 -3.49619 24.465471 9.336261 -11.619007 -0.2744614 5.308604 9.506904 8.562028 0.17311324 -0.7350263 -1.3929698 11.07342 9.146139 -5.192214 -0.9752599 -0.8737621 0.66656196 -12.4523535 -3.2797785 4.279448 -3.8342202 -5.5367856 -1.3250526 2.1649342 2.592088 8.425945 4.6832776 1.741785 2.1028013 -2.9706025 2.8944829 7.5676527 1.418095 2.8268409 2.140613 -2.5958576 -6.079179 3.8336194 11.882481 2.8502614 -1.241399 0.7646868 0.14191477 4.227894 8.348014 -0.26330447 1.2541665 -1.2713284 -6.3634253 -0.09976998 5.401511 -4.4868717 0.09744774 4.4887996 -5.1496153 1.1100442 -5.4223104 -4.9109406 6.150773 -10.790258 -5.3458405 -1.3826911 0.20096344 0.93424535 -0.63851595 5.096832 7.406473 2.3948867 -3.153112 -1.5142772 2.3803477 7.6867228 -0.20248587 -8.506992 -4.3197236 -1.8243079 -3.4887352 -3.6403153 -0.7919294 3.77569 -2.7420125 2.5689478 -2.8154542 -4.818995 -0.6705675 5.7210464 5.2312913 -4.099105 0.7528558 3.5392265 5.05127 3.7278476 -12.942279 -3.819125 -3.1417544 -4.506771 -7.344952 -2.8372433 -0.3350778 -2.6774077 -2.9648318 2.1926174 2.868699 6.347737 1.2367574 -0.16139084 -2.3551605 2.8719604 7.5940156 13.543728 6.0476894 0.8070746 -1.4143343 3.4991126 1.662438 -8.247485 -5.4416246 -3.902798 4.1948314 9.1536 -6.204353 -0.020698681 -4.005858 11.461196 1.3231483 5.050246 -0.3609565 16.161152 -1.5138439 4.6151576 -12.251846 3.1132197 -4.9704065 4.589906 9.257633	Ligstroside is a secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 4-hydroxyphenethyl ester (the 2S,3E,4S stereoisomer). An important phenolic compound present in olive cultivars. It has a role as a plant metabolite and an antineoplastic agent. It is a secoiridoid glycoside, a methyl ester, a diester, a member of pyrans, a member of phenols and a beta-D-glucoside.
54011346	-2.3776226 2.4554656 0.46490544 -0.82949674 -0.949999 -10.332819 1.7148311 -0.3141584 5.109296 2.3361819 -0.5662054 -2.2805715 -3.7218862 0.22564352 1.1948905 -0.5468787 2.2605379 -4.371778 -9.093149 4.783461 -2.9252584 -7.930108 -4.832969 -3.2413437 -2.548698 1.0081393 2.145167 2.482699 0.24679345 -2.9755614 0.63885313 -0.651504 2.2839718 5.1087556 6.4117665 2.1125803 -2.220229 4.0161304 2.4591107 1.8355976 -4.607301 3.1872046 -0.37875524 0.25643218 -2.125883 -0.035236686 -0.23343456 2.895427 -1.7984198 9.197744 3.6232224 -0.90343165 4.4136453 1.8716444 7.268482 0.69365644 -1.8194307 4.9998374 -0.99136394 -1.2720942 3.2716942 -3.2362752 1.7527715 2.2858481 -4.8927083 1.6708573 3.2687795 2.4773219 -0.25345188 -2.4700015 1.6254267 2.5914705 -6.685276 0.44624305 -0.8783436 -4.186966 -8.665931 3.980253 1.017967 1.9455285 -5.4748144 -4.9883943 -3.1993186 2.5814698 3.3577304 -2.6029317 2.6174974 1.6319855 3.4803784 -0.55062133 -1.1159899 -0.07161147 -0.78155446 4.329516 -1.5470285 -1.1656543 4.3902397 0.81767106 -0.66694814 -2.412852 4.323556 -1.3351434 -6.6644406 -0.6761892 4.1328716 0.9003339 -2.8509223 0.117577 0.2243011 2.6601412 -4.1547904 1.759313 0.547304 -0.63528186 5.5684323 -5.1671114 -0.62229985 4.384819 4.374958 4.3315663 3.1896381 0.94338083 -3.9579227 -3.065814 3.7128937 -7.2074013 8.461024 4.7553067 -6.2470164 4.1375055 0.4093885 3.5126026 -6.98525 7.9156933 9.887575 1.2576264 1.5312948 -1.269098 10.135701 6.156545 -2.4474149 -0.980298 1.4815123 2.8984709 9.882553 -5.5050864 -3.7432888 7.1398735 -5.2886395 0.4631871 3.1179466 0.93510336 -4.484853 2.0760944 1.4012789 1.4283803 9.129486 3.32024 8.985245 -2.8502524 -9.901934 0.43269488 -4.2115884 -0.7806566 1.9817785 -2.3478427 12.97365 4.6134486 -6.606185 -0.6005006 3.6666155 5.235602 4.461557 0.50926656 -1.3461667 -0.13289528 7.712987 7.5175138 -2.5737183 -0.95518553 -3.54008 0.053803824 -6.1750183 0.48411876 0.6656593 -1.023737 -0.089932516 -3.2723162 1.6032145 -0.06410558 5.0343857 2.2918901 2.6592462 2.3652155 0.02671571 2.775073 2.6525738 1.4137664 1.1466105 0.22655681 -1.2877061 -0.9189662 2.2590284 6.566825 0.844642 0.04571079 1.4038386 0.8718879 0.959401 3.2817373 1.0804346 -0.48095533 -2.3786461 -0.7240568 -0.1830734 4.051793 -2.290425 -1.0292192 2.6278353 -1.7468545 -0.6879676 0.52100384 -2.7573144 4.816965 -2.3658376 -3.9380038 -3.723291 2.6731045 0.5193887 2.4772203 -0.07447548 1.8012922 -0.5143914 0.6722535 -0.8163065 1.4030792 3.3174293 -0.50906014 -5.8334947 -2.779092 -1.4910318 -0.07484445 -1.6293356 -0.6035706 2.7109022 -0.31929937 1.5041195 -2.3217633 -2.3004677 -1.6647536 3.0228808 1.7368284 -3.319714 3.3938255 2.1032708 3.7517087 1.4577129 -6.1333675 -1.5878634 1.8078115 -2.5603452 -2.9815478 0.4123441 -0.0580316 -0.3027209 -0.9217458 3.4880035 2.7494226 5.3024726 -1.3074027 0.08986823 0.36501983 1.8940825 2.1511035 5.9906764 5.636098 -1.6100886 -2.6645384 2.5042028 3.2783513 -1.628865 -0.18689471 2.9374087 0.036686897 4.047905 -4.3692164 -2.1607513 -0.9007964 5.366065 1.7599571 4.7394385 -4.856973 7.8497815 -1.6843573 0.21687563 -8.583131 -1.0388255 -2.2831295 4.836892 2.0635219	N-acetyl-D-mannosaminouronic acid is a carbohydrate acid derivative that is D-mannopyranuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. It derives from a D-mannonic acid.
451865	3.0978148 8.233953 -7.141503 -2.721475 -7.443534 -5.100989 -9.056364 1.6862797 0.82495636 10.472593 7.1836596 -10.052071 1.1366163 17.43044 5.4782047 -4.3361197 9.094954 -2.4200542 -12.661126 5.197669 -6.8317037 -11.890091 -9.907823 -2.3598475 -7.1905565 2.7391016 0.6794594 17.688856 -1.7420102 -10.0822115 0.6622755 -1.5497012 -0.16200583 8.236827 9.443921 3.8952708 0.6195813 5.0159183 -4.4622188 0.63111734 -3.006559 3.716293 13.260883 -7.526377 -3.888361 -5.441582 3.6496687 -3.3411565 -1.3477263 6.1716156 8.776496 -4.833141 6.3466372 4.2866764 1.5775373 5.433332 0.97796965 0.51339966 -0.73816663 -2.1771352 6.7862787 -8.20678 -3.5127232 9.816318 -3.7232301 -0.0131087005 4.6679425 5.338769 1.351104 -2.205251 -0.56849945 2.7645204 -8.167089 -2.81443 3.4021127 -5.2539735 -2.5880406 12.007605 7.204398 7.7433524 -2.2692137 -3.4152267 2.2391887 8.290355 3.6788268 -6.779008 3.6187832 -5.6262565 15.047514 -6.3995123 0.3217116 -1.5915525 -0.59296024 0.058095872 -1.2000018 6.8791304 0.8815228 2.5315397 -6.6588864 -2.955594 -0.37135214 -12.116895 -8.964359 -1.4273177 4.0921173 3.9658813 -4.876027 -7.240472 -2.5240772 5.314092 -7.8551106 1.442794 -3.029037 -3.2998834 6.3483233 -3.3803413 1.2331727 -1.6450047 4.79704 10.925577 4.501284 2.8875089 -4.1822953 -1.7202715 7.4480524 -13.157468 10.895714 5.3467116 -3.3472736 8.725383 8.051195 2.4658957 -11.989863 -0.499507 11.644446 4.39239 2.8094664 4.7479053 12.319395 9.843729 -6.8353844 -0.2823034 -1.505557 7.475008 4.4149537 -12.376433 -7.222606 2.7291832 -6.589044 -0.16467243 -1.6897218 -7.5352864 -15.2338915 5.3083777 2.5326862 -4.122749 6.950773 6.846769 5.6470103 -5.408818 -4.8003416 3.7736957 -5.6736245 -7.675002 -4.172956 -1.5619335 8.950184 3.9003952 -7.6908545 -2.5487485 0.16749933 5.999661 2.6370792 1.6415417 -2.0967119 -5.303159 2.9093354 9.021701 -3.3301206 0.3499768 1.0557648 4.368136 -10.323237 -2.9321566 5.7763577 0.35562217 -10.054401 6.7130103 2.518071 3.440218 7.893241 6.986219 3.8039222 -4.985502 1.0819478 -0.8619639 8.776339 0.09164115 3.6089315 2.562419 0.19431093 -3.9711509 3.4321322 9.747352 0.093923464 5.1767397 4.424756 -5.2311378 5.258257 4.513402 1.0160941 3.8580575 -2.4148102 -7.5115356 4.4059124 0.14318934 -1.4235777 -1.162363 1.5104505 0.31475592 4.407722 -7.1386595 -7.159624 1.6807591 -5.128868 -5.6601744 1.59614 1.7781119 0.74946266 3.1890802 1.1303495 5.369375 6.3765826 -8.6851635 4.675153 2.1081421 3.8505373 -0.3856371 -0.945153 -10.987317 -5.5311046 -1.9362072 -7.2756443 2.0541189 -5.0462246 -3.7068765 2.6317286 3.5811427 -6.333106 -6.329211 5.1575637 4.8752875 -0.47322917 3.5477693 -0.6108428 3.7787528 7.2791348 -1.9653193 0.71624255 -3.1180928 -5.382284 -1.6226715 -7.64811 2.6711996 -8.476912 -1.509552 3.1403503 -3.0186775 2.7666264 -0.14103092 -0.70922285 -1.0138849 -3.0565126 11.051398 7.4327703 -4.1200385 0.8624654 5.932455 0.25626856 -5.65931 -14.900272 -1.8520539 -0.7150103 5.668417 6.5274563 -7.57774 -10.9383745 2.4026928 10.4405 4.2986765 4.021841 1.2021564 13.949138 -0.5543474 -3.890566 -13.821488 4.931676 -3.2650435 0.2665949 8.287059	Lancilactone C is a terpene lactone isolated from the stems and roots of Kadsura lancilimba and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a terpene lactone, a tricyclic triterpenoid, a delta-lactone and a monocarboxylic acid.
5313348	6.347272 11.10498 4.317298 -12.796043 7.116471 -11.451946 -5.3926296 11.295031 -9.427801 7.852813 14.526037 -15.563645 4.4516077 -1.2770338 -2.0690463 -9.170162 -1.4523852 11.930558 -23.357624 0.7954942 -9.458032 -8.684829 -0.48466426 -23.058895 -8.875566 14.721143 -0.67565423 20.464897 -12.328056 -13.56602 1.1872308 -10.194563 -3.3797486 11.161002 16.885765 12.640425 -8.709346 30.465166 -3.1113386 12.488286 -5.7035522 -15.750709 -4.4861197 -7.6032424 -22.966578 1.3443893 -1.3509424 4.943215 -0.9768528 10.161813 17.04091 5.314152 13.597367 9.097476 12.563714 -16.16639 2.2499824 -3.0653415 -1.8545768 -8.998535 -2.8162243 -21.923664 4.259828 26.215315 9.975174 3.130035 -0.1090188 -4.2738843 10.858669 -5.681472 -0.39590478 -1.0870271 -12.235639 13.550859 -2.7759776 3.5847778 -7.995523 13.454483 4.003747 6.258075 -12.710577 -2.4518836 0.23998867 13.658045 2.8510005 -0.54309785 9.495638 7.6773767 26.031805 -12.716274 2.5277064 11.592419 14.739056 -3.5292172 -1.9414226 -0.8508841 8.226654 -1.5187407 13.299392 14.417192 12.281249 9.799046 -9.217289 -1.4597086 -21.330528 9.244151 4.2018104 -2.2490313 9.23212 22.029411 -11.794359 8.493217 -19.92585 -3.4924493 5.587151 4.4208193 -5.1952195 7.9074836 12.328581 17.543911 25.51926 5.5694203 -14.628355 -0.34835413 9.293562 -37.271183 19.908335 25.792833 2.1859221 17.681072 23.144741 -14.745375 -10.129937 10.09681 16.75539 -2.8761308 10.50082 6.445294 29.240288 2.787924 -13.979398 3.2598577 0.32184115 9.24887 25.421782 -31.625998 -7.858951 25.115038 -19.368088 2.9117112 8.407397 0.30467546 -19.29445 5.3071103 -11.745155 10.150436 11.639485 23.805317 33.467773 -3.5717409 -21.319431 7.635457 -14.589945 -15.288813 17.578312 0.00018603448 13.2304535 21.420288 -10.723154 15.873423 13.319216 21.052036 -1.3252556 4.024246 -4.8481464 -1.7732012 33.04004 9.95182 -23.056648 -24.603706 2.746161 3.7768083 -10.654474 -1.8185165 16.06686 9.49424 -6.5192113 2.6427987 9.036697 16.21019 8.043317 29.131445 -3.6287484 -3.3822768 -0.074640065 2.5623336 3.412192 14.12611 8.551247 4.1495833 -15.765948 -2.5526059 7.721436 6.6549025 6.933895 -11.875231 1.7810726 -0.5712602 2.3724427 4.1440287 -9.99561 -1.8557158 8.968548 -18.034636 -1.362658 -0.13168019 -11.747193 -0.7710289 21.845991 -6.6120887 -7.856264 12.806104 -12.097075 9.074988 -36.39586 1.9147314 -12.411843 0.6903178 -10.044991 12.981709 5.2383714 7.258226 -11.178651 -12.04713 3.6677513 2.0053341 25.355951 -1.2022719 -12.000423 -0.17431733 -2.188457 -3.7351744 7.6487617 -6.8692803 7.4628224 5.82288 3.23078 -4.077079 -6.203834 15.864083 10.744854 1.0153006 -0.50649124 2.2405343 3.591737 -4.786855 11.967292 -16.296938 -13.564922 -9.443212 5.578203 -12.2133255 -1.9450754 -10.965287 16.170473 -0.50757533 2.4225757 -13.11189 15.069857 -7.349878 -11.360142 -5.956291 6.4142814 3.6734242 5.2570457 25.111633 -8.3604 -11.694817 14.423663 -9.180798 -7.8925986 -3.1414664 -9.012793 -3.7544937 16.975965 7.9049997 6.2957 -5.4523916 12.260317 9.3768425 18.00658 5.400228 13.137743 -3.097476 10.856303 -15.057393 6.228946 3.343968 8.818732 11.765056	1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine(1+) is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and oleoyl respectively. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine.
46878491	8.127017 19.412941 6.7626925 -8.5281105 3.8137798 -25.769958 -3.5490348 15.398747 5.7649503 12.682729 17.071022 -13.484273 -2.0007677 6.891142 4.544359 -10.882355 3.7071738 -1.933764 -29.591885 12.348213 -23.245045 -18.977715 -19.31778 -15.75795 -17.391443 6.8507814 4.7901287 16.316948 -7.7213473 -15.889085 -1.9586556 -3.6953256 1.6465386 15.54332 18.985153 7.9230003 3.928408 17.196957 -0.4053151 7.4769273 -14.277985 -0.009341955 -3.3552034 -7.5106244 -16.275213 1.8514191 8.847867 -0.42230725 -4.888052 6.796826 23.741148 -1.5471079 12.549293 10.434159 19.032007 -4.227308 4.339608 -2.2013915 -9.961974 -10.944512 5.8205147 -10.616174 8.883546 11.709784 -4.599812 0.29422352 9.362784 2.3334863 5.0910187 1.5792218 0.86346376 9.088483 -20.216263 5.052974 -3.3506074 1.0880246 -19.413925 5.2491927 5.3728895 6.994538 -8.616615 -11.764827 -2.684621 7.0449376 2.9047437 -3.9241393 11.353064 10.005987 14.154426 -6.601692 -4.988227 -1.5371997 3.8918438 4.119738 -9.409574 2.590195 15.219748 -1.7289175 3.2730048 2.3939695 9.494307 7.2147794 -10.422273 -2.1009297 -2.6297717 -5.4064646 -0.7609392 -3.2339318 6.317463 20.765152 -17.930103 -7.157197 -11.288335 -1.5126041 16.314203 -0.018152744 -1.6430329 -0.70553 14.131512 11.793837 18.510773 -3.8455546 -24.646444 -1.1174546 10.908762 -21.812737 29.030313 16.616419 -1.3763317 18.578474 12.910312 0.737662 -18.271137 17.931332 23.757792 2.8531444 7.8203216 -0.8599358 26.70382 14.105859 -0.24550918 -6.9262466 3.340481 16.936533 26.729343 -21.54332 -3.3968942 25.07405 -19.442741 2.3720472 13.506465 1.4851168 -22.674795 0.29781333 -3.3955715 3.6560311 18.148401 18.666998 20.192188 -10.206047 -13.235418 3.1164944 -19.16185 -11.809363 7.174175 -14.473076 27.061377 10.949449 -19.110374 -1.365132 5.688291 11.896864 10.685647 -6.524033 1.6396209 -8.233859 22.449314 11.354866 1.9021633 -7.3241534 3.2692888 -0.40794083 -7.597594 -2.1818225 10.192742 -0.52515435 -3.764563 -1.6836131 3.7389274 0.09313079 15.569566 13.279806 3.3777912 -3.6924992 -8.754308 3.671397 3.603818 -3.6651683 -3.933242 -2.8151884 -10.3395815 -10.351754 11.172766 18.750937 1.375867 4.434249 4.4468923 -1.8536987 14.323858 14.250289 2.8196726 1.2717695 -1.5288978 5.293983 -0.028411672 11.131314 -5.1352253 6.788214 12.407546 1.1627789 -1.8598039 -8.718091 -9.359687 7.0093184 -16.577394 -11.445066 -3.090743 0.37202376 -0.17422362 -1.7991595 -1.395195 14.311729 -6.5950713 -6.348659 3.3450687 1.5377085 17.618252 -5.6962786 -0.8159723 -4.355189 8.635141 0.9821504 -2.0453517 -7.2603245 12.8687315 -2.581922 2.845184 -4.580082 -3.7067592 -2.0622382 14.507198 8.331657 5.4045634 0.44032878 -3.7783992 8.545546 4.7149286 -18.748095 -2.6693573 -2.981419 -0.36014482 -7.663585 -2.0324326 -2.7002635 5.997309 -3.1903324 5.3793993 4.8472986 10.312237 -6.98391 0.54101866 6.814558 15.075644 1.1652255 23.792969 2.844575 1.507134 -13.266673 -1.612209 3.0630586 2.4529934 -7.72352 -9.798603 0.67496836 14.063161 -9.33969 -0.69076693 -7.2566 7.3364983 -5.5631375 19.423155 0.72664416 15.224377 -8.481635 2.3286092 -17.245155 -5.3913302 8.680736 7.306719 7.131057	Methylmalonyl-CoA(5-) is pentaanion of methylmalonyl-CoA arising from deprotonation of carboxy, phosphate and diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a methylmalonyl-CoA.
11966127	4.9908514 22.847803 0.47294503 -3.3131368 6.9136834 -24.590666 -1.4316287 14.299254 5.6850443 13.002918 10.507776 -14.169515 -2.1128318 9.685539 3.4912004 -8.270988 8.017965 1.2506832 -33.83859 15.634718 -20.276146 -19.119307 -20.59676 -16.257282 -17.96054 10.436825 3.7032819 16.148104 -7.2474875 -15.115472 -1.1098433 0.43473232 5.365837 19.794413 21.408276 6.7237945 -0.03494139 17.813786 -2.221251 2.1914861 -11.574839 1.9418693 -4.9813566 -6.9728203 -22.326763 -0.35316312 7.2335668 2.7764843 -2.2010574 9.702601 19.127787 -1.0104115 13.84506 12.677727 17.890615 -4.6141977 3.878731 -0.98926234 -8.943622 -13.789358 5.638699 -12.264331 12.114706 19.084265 -7.4757667 -2.2682984 6.656875 5.9488826 4.10328 1.162972 0.018843964 12.192578 -24.046726 4.691737 1.3504553 -1.482234 -21.492537 11.4145775 8.049413 8.415013 -6.895549 -12.62687 -0.37147906 13.153252 2.7392366 -0.95954835 15.089319 7.870988 19.381643 -13.340424 -5.9534235 -1.6966345 6.8835883 5.4529753 -9.872025 2.661998 14.442484 -3.6495771 5.7046165 2.706358 11.141577 4.9646497 -15.162737 -2.7096834 4.555374 -2.9355378 2.1221051 -1.1148347 6.205008 26.799149 -18.635874 -5.5960526 -14.736041 -3.658543 16.33826 -4.006649 -0.2880069 0.6766662 13.1652355 16.288221 19.057419 -2.7301018 -29.703737 -1.4063445 15.796809 -26.877888 34.765484 14.615491 -3.0182776 26.213594 15.888038 -1.3476005 -20.425821 22.070482 34.015873 -0.23096254 10.79893 0.8564059 29.068642 20.103848 -3.0661523 -6.233193 5.8123302 19.28043 31.013006 -21.132277 -9.446791 30.28734 -26.778065 4.8494606 17.239597 1.0256308 -27.280293 3.3136704 -9.183617 3.473463 25.475895 22.053822 26.78168 -17.268023 -16.408005 1.3170667 -29.045612 -9.20125 8.787856 -12.666819 35.08514 14.275066 -16.420092 -3.851019 4.8112864 12.68246 15.478871 -7.2906656 1.5677216 -7.998778 26.245462 14.1031 -2.9941506 -2.019132 0.7055552 -2.600962 -8.327018 -4.0370674 18.271437 -0.96483177 -0.599875 -3.2443042 5.8003035 -2.6683483 20.691193 14.8904915 5.267035 -5.564241 -6.6728163 8.972617 4.697121 -0.78181183 -3.1648614 -2.604542 -7.854515 -14.215386 15.233541 18.967749 3.7970545 3.7895854 2.9868755 -5.2090077 10.80279 13.107011 8.064754 6.2937536 2.772855 2.6192656 5.4565372 14.245494 -6.408041 7.196352 11.14882 -2.382755 -0.7072201 -12.584562 -8.34302 7.3452024 -21.133865 -13.834707 -6.8554373 0.6138567 -0.3561682 -2.6847339 -0.37628508 12.355061 -6.8635135 -5.593899 -1.3297558 2.3140938 20.246052 -3.4330192 -2.3684688 -6.157939 8.0723095 -3.5055366 -3.7722332 -4.803158 11.080844 -4.0990386 3.4168634 -9.256932 -2.7642152 -0.54351807 19.188704 9.678602 1.1510224 3.354669 -2.746798 11.589455 8.586851 -23.99393 -6.9711514 -5.3783307 -4.806499 -12.254518 -8.783686 -1.5829837 4.558094 -5.674771 10.005083 3.3425233 12.648104 -5.804225 -1.9863545 7.2358747 12.8014345 -0.84516615 22.825499 5.9282713 -3.1136918 -14.3933325 -1.6077584 -0.9969206 -0.20226829 -8.5309515 -8.945284 1.3577205 15.211752 -12.934457 -1.8144529 -4.567625 12.871123 -4.9862833 15.060784 -8.637451 19.172274 -5.2759833 3.059051 -20.942026 -0.1072803 7.0197177 8.725491 8.445258	Biotinyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of biotin. It derives from a biotin. It is a conjugate acid of a biotinyl-CoA(4-).
4943	-1.2405467 2.4963932 -2.0360262 -3.383284 -2.423579 -3.1865168 -2.6609933 -0.18404657 -2.4562483 -0.14509307 3.484276 -5.558044 0.71991616 5.392294 2.154526 0.15388843 -0.12992224 -0.94859177 -6.4133024 2.3950245 -4.3888674 -2.357197 -0.060361765 -3.4056973 -1.4543827 -1.18629 -0.66023767 6.3821545 -1.2127687 -2.3192792 1.2737111 -2.1011105 -0.5579523 3.0404778 3.2419677 3.6922357 0.66810995 -0.3895769 -1.995333 0.6075775 -0.49258053 0.20746747 -0.18330917 -4.256208 -1.2939699 -2.192389 5.2646112 -1.5965381 1.0569699 3.7595656 4.700219 0.09007048 1.1434386 1.5378982 -1.1910983 -0.22401017 0.5277138 -1.4795277 -1.8154031 -1.2771806 -2.3238451 -2.6556656 1.2596668 3.766033 -1.639562 0.52608305 1.5369431 2.7476835 -1.9526474 1.0178155 -0.8096547 3.7682009 -3.0230103 -1.1751273 -1.8383802 -1.4201963 -3.0952783 3.896238 4.049804 5.7172365 0.41692325 0.71546143 -0.7556111 1.3405986 -0.22704703 -2.9944558 0.7174839 -2.3803813 6.63975 -1.3668556 -2.3702023 -4.1941547 -0.83793753 0.68499815 1.2127177 4.62974 -0.33664408 3.2876778 -3.5784574 0.5186372 -0.6472079 -4.1494436 -2.7186978 -0.66662705 1.024937 -0.15295683 -2.3090427 -1.5612584 -0.71528894 -0.008396238 -2.049289 -5.0966725 -3.120686 -1.0158129 2.52217 -1.7706499 1.8128741 1.9957774 0.08304393 3.6782935 0.5078728 0.021775939 -1.9188643 1.0744431 2.7802217 -4.2856627 4.156261 3.7760124 -0.7483875 -0.089316905 4.468564 -0.53283364 -6.134281 -0.41227162 2.3651998 1.1568133 -2.3957863 -0.25178978 2.5386841 2.3020306 -3.4370937 -0.3116539 -2.9813397 0.7028686 3.327874 -5.742276 -1.6358182 0.02586877 -3.4688425 0.74040854 1.7685702 -3.0691752 -8.878698 3.1055968 0.6968538 -1.9210771 0.80531096 0.91934866 -0.9671922 -4.0541854 0.8412827 -0.016952671 -0.9795588 -3.372096 0.45410967 -0.9313456 4.5088453 2.3959 -0.35180333 -2.5228581 -1.9276673 1.7517519 1.6901244 0.13157004 -0.48112842 -3.0476406 1.6572485 1.8312504 -5.3416615 -2.6464238 3.775036 0.04550776 -2.2585168 -0.033360586 2.8147511 -0.10864459 -3.389016 3.3399584 -1.2490604 2.86268 2.8673096 1.4871132 -0.3367756 -3.1215227 -1.1245908 -3.0587952 1.4250602 -0.37619302 0.45939177 0.10788506 2.5809882 -2.7297516 1.9066867 2.166413 -0.3462102 0.6146317 0.9763578 -1.5177916 3.511428 1.1344038 -0.27484608 2.1585164 -1.5599914 1.716486 0.12631856 1.1273797 -0.3258774 3.1018317 -0.26298055 -1.102798 1.1140393 -4.8253613 -2.2254076 -1.2578166 -4.1266117 0.8335301 2.3911738 -0.5398852 -0.100813776 -0.24914831 3.3033054 5.879363 0.058415152 -2.1143565 2.1271458 -0.65031755 -1.3498782 0.3300943 1.7008502 -1.2834412 -2.0215554 -0.32651412 0.9521157 0.92950386 0.623993 0.14165756 0.17749955 0.30816028 -2.0215623 0.611342 1.2561744 2.4250147 2.5345817 -0.6640765 -1.9931533 -1.278286 0.95697933 -0.7052597 1.3288181 0.3341958 -0.8138958 -0.119382635 -3.471461 2.7004163 -2.4414353 2.3133729 1.0478823 0.7615645 1.2050138 1.9824843 2.4932976 -3.5821137 -1.4366504 4.4264793 6.17236 -2.9202404 4.5685005 4.0277643 0.31408113 -1.909977 -5.2780814 -2.418976 -3.375291 4.9528146 3.5731332 -1.0627528 -0.12459695 -0.041018732 2.5923908 -0.13978633 1.8364049 2.483757 4.6750093 -4.6235547 -1.5077903 -4.6733413 -1.4790894 -0.07469558 -0.12242062 1.1001648	Propofol is a phenol resulting from the formal substitution of the hydrogen at the 2 position of 1,3-diisopropylbenzene by a hydroxy group. It has a role as an intravenous anaesthetic, a sedative, a radical scavenger, an antiemetic and an anticonvulsant.
9894372	-0.8494308 3.6640005 -0.41276044 -7.2433596 -0.60357594 -8.322233 0.36911106 4.2478786 -3.6564333 2.1015153 3.3068976 -6.2613854 1.590931 -4.328604 -1.2943928 -5.199125 -0.3943508 -0.8423101 -8.19298 5.04153 -5.946103 -7.7720504 -4.10052 -8.695794 -2.0508952 3.9489179 5.339467 4.1411815 -4.7942824 -8.298317 -1.8695359 -3.920271 1.7833209 8.036782 2.796207 6.1500134 -1.7338622 6.9834785 1.9190888 9.771332 -2.7940998 0.17554247 -0.13133201 0.33841336 -9.675699 0.7875806 0.023075446 2.1443374 -3.424637 6.1370974 5.9750495 2.1220844 1.6932812 5.6433063 5.761281 -0.68675005 3.5931644 0.95441806 0.35463002 -3.2651231 -0.33080122 -4.962393 6.052708 6.2597084 -6.535734 4.0483875 4.133199 2.138262 -0.3068166 2.0321457 3.2211556 5.55754 -6.8587456 0.7515708 -3.7313085 -1.2006572 -5.179274 -1.2074586 0.25572744 4.5668335 -7.9059525 -5.215971 -2.4795418 5.60167 5.3498445 -4.1815968 -2.0689554 4.127194 3.9119298 -0.015521862 -1.5459908 1.9867984 0.13934496 6.825346 -0.8222975 0.40477782 2.1826508 -2.6426005 -3.4205942 0.843556 2.7170942 2.649525 -4.0557694 -3.9955704 -2.1177428 -2.285782 -3.5965362 -0.35173696 -0.9793994 5.445447 -4.9490724 -3.1507087 -6.6094594 0.98036414 -0.6091304 -2.3716218 1.8218528 4.700897 1.4123456 6.543403 2.015608 -0.09819424 -3.5705688 -1.7631083 2.7207913 -5.713525 9.685124 8.188829 -2.247021 2.8566628 8.838688 1.2614958 -5.361538 6.405792 6.2106204 -1.6682469 -2.632286 0.37588596 13.714716 1.5406646 -0.65949 -1.6417818 1.5747552 7.4887066 9.8094635 -10.878181 -3.0753057 5.5930886 -5.3649297 1.3464435 2.6157346 -1.4061542 -5.1452127 2.5736914 -0.5609057 0.28956744 7.0888767 5.04707 7.513179 -3.9211287 -11.288417 1.0937998 -3.03365 -6.210335 1.7563037 -6.925767 9.944081 5.3601575 -6.5061674 0.6789678 -1.7342098 4.511841 2.7357407 1.6975625 -0.26468718 -2.4329226 12.829322 8.723424 -8.337793 -9.872026 6.121567 -2.9272728 -6.8121767 3.807087 5.6195703 5.0578685 -4.865304 -0.08154949 3.290588 4.745109 7.372759 6.86957 2.9394388 -4.8034153 -3.492301 1.3763025 3.5131712 3.750645 2.6599307 -2.6618202 -7.147769 -3.5625296 1.9190326 5.4912047 -2.4865289 -2.4778636 4.818139 2.3269691 4.847489 3.6794705 1.1560344 1.4149513 1.1574538 -2.5066113 5.027994 2.7882464 -8.212728 -1.7074018 4.9583087 1.1036501 -0.6523357 6.7177787 -5.701397 4.8371463 -9.838388 1.7537907 -2.6781294 4.4239426 -6.513575 4.435313 0.6870669 3.3138776 -7.9070168 -4.9060173 2.278126 2.8309252 5.0260496 -0.63817793 -2.2321203 -0.66778505 3.8870153 1.5514586 -1.1801813 -1.2117935 1.4219885 -5.0347986 0.54254663 -2.1557837 -5.4041696 1.8278948 8.682062 2.8876758 -1.800185 2.3836472 -3.2868772 -0.16513687 8.678677 -3.8747401 1.0574952 -1.9434556 1.5522752 -7.992633 -2.0818985 -0.9810447 1.4428446 1.3741925 5.609815 2.8906193 7.0910573 -4.713151 -3.1360517 0.72580385 6.0165734 7.028618 6.102624 -0.867202 -2.7829733 -0.4335846 -2.2236753 -2.1058252 -6.613057 1.4832187 1.557062 1.2175909 6.4131036 -0.5344923 1.0258648 1.7166042 5.284702 -1.2462076 12.153465 -2.6105363 5.6254926 -2.6271598 -1.5120833 -7.9589825 2.7086608 0.5106051 6.574189 2.9996614	S-acetylglutathione is an S-acylglutathione in which the S-acyl group is specified as acetyl. It has a role as an anti-HSV-1 agent and an apoptosis inducer.
3080836	-1.8606689 7.613121 -5.3509007 -5.832799 2.9318466 -7.9560604 -6.7936263 6.820639 -3.322287 1.0198455 4.9071937 -9.315742 -0.43800843 4.0127993 1.0784936 -2.2328732 1.3227575 0.059599794 -13.387607 6.0255356 -7.85253 -6.1933274 -1.9664123 -9.555105 -0.7745517 1.3441415 -0.5811181 6.451575 -3.0917482 -7.5713034 -0.2946498 -2.251283 5.670381 7.54042 2.4793851 8.783022 0.6098629 6.1082964 1.0853592 3.6546667 -4.0279765 0.696351 0.6497449 -4.6113815 -7.204076 -1.5302824 4.869961 -1.581598 -2.3684556 6.4733415 6.5337954 1.2088976 4.5732875 5.771301 1.2671468 -1.352812 -0.33660164 -3.6681976 -4.0693154 -3.1807563 -0.26350528 -2.5688157 4.225118 6.1105204 -4.738475 4.67449 1.0001371 4.27401 -2.5363035 3.554625 2.1273277 4.4983225 -5.9972777 -0.4577441 -4.3486867 -0.06390575 -4.286789 5.897311 7.1148024 9.561291 -2.1703792 -4.443549 1.5331935 4.3565474 -0.07243225 -3.2495246 0.067920305 0.39870182 9.237349 -1.9544389 -3.2000263 -3.8137445 0.0373051 3.5893617 -0.5378565 2.1886408 -0.013229847 -0.73707616 -6.4220076 2.6116145 0.4517643 -1.4651709 -6.6510086 -3.88126 1.5126793 -0.119993225 0.027028285 -2.3965008 1.1921952 2.8810558 -4.4796085 -3.4973247 -6.8234262 -3.5267828 4.56257 -5.741133 4.873773 5.051067 2.711969 8.541588 4.1752872 -1.5720705 -9.120224 -2.1436217 6.715457 -6.736388 10.052019 6.277146 -1.3137826 1.4728701 9.272506 0.08526927 -8.394508 6.2327785 9.173625 2.072498 -2.784341 -4.06891 9.6671505 5.5696383 -1.402627 -1.1219985 -0.7669494 5.572042 11.503996 -12.738184 -5.786355 7.3419337 -10.093634 2.077107 8.783161 -4.1169934 -11.546538 3.1456535 -0.6928395 0.1817657 9.082305 2.547839 3.8491929 -7.118439 -4.238319 -1.222584 -6.9717364 -4.3639183 5.060565 -6.198145 13.664596 6.2368746 -4.404389 -2.2335656 -0.9807485 -0.37096396 8.097057 -2.4357526 3.029706 -4.675167 9.2675 1.7595387 -8.540268 -5.6934056 8.192223 -1.7483742 -6.202868 -1.6584322 8.088668 4.1350513 -6.737261 1.4867151 0.9213863 1.7968255 11.481131 2.302774 -0.47124463 -4.4446144 -6.3439407 -1.4627119 1.106229 -0.18044364 1.2173723 -3.3284495 -3.0054224 -8.535735 3.0988338 4.7877493 -0.7056836 0.69907194 1.6640537 -1.8528711 8.084692 3.8832436 -2.8243582 8.457676 3.5008307 1.4285054 6.0650463 1.5396726 -5.333027 0.635708 1.3700266 -2.7797656 1.0803887 -5.724096 -9.289849 0.8887066 -11.793753 0.33717105 2.8306143 -3.6467762 -0.4881788 -0.8774154 0.33128324 10.948757 -1.6180068 -4.155011 -0.4785214 2.6271102 2.56174 0.17750728 0.21146902 0.667182 0.09866528 -5.0263453 -2.6105528 1.9609715 0.00965932 -4.017899 4.6650467 -0.47723472 -6.3306212 2.0701785 5.245816 4.5736957 3.48956 -0.8044785 -5.68763 -0.6041407 7.612609 -8.090379 1.2147071 -5.5730805 -1.2133907 -4.789109 -4.2216315 3.1144905 -3.3063004 -0.7483469 1.8775834 1.3173931 3.3068511 2.1427524 0.16185008 -0.3181162 5.4174433 8.2191925 11.407883 -4.448181 1.6840608 3.105062 -0.5395862 -1.1162969 -9.066109 -7.1200266 -2.5379488 4.834742 6.670025 -3.3865035 4.349666 -0.4129557 4.3993 -3.2361026 7.7495885 0.23472026 6.482316 -5.0461473 1.8992603 -7.628095 3.2631147 3.3832576 1.216584 5.0769615	Clonixin lysine salt is an organoammonium salt obtained by combining clonixin with one molar equivalent of L-lysine. Used for treatment of renal colic, muscular pain and moderately severe migraine attacks. It has a role as a vasodilator agent, a platelet aggregation inhibitor, a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It contains a L-lysinium(1+) and a clonixin(1-).
20514207	0.69786954 1.2358662 0.70174795 -0.13966554 0.36017337 -0.36262017 -0.32653135 -0.017164094 -1.6266177 1.6453375 1.682191 -1.5159574 1.1052314 0.30371583 0.57794124 -0.92224735 0.14302695 -0.77365786 -1.7872927 0.9737828 -1.2956469 -0.6937967 -0.6191531 -2.2686572 -0.5898076 1.4493408 0.12727043 2.1116087 -0.8294952 -1.9036919 -0.7597505 -0.9038907 -0.18016723 2.1560073 1.5067512 0.7439905 -1.1905477 1.750257 0.562585 1.3010049 -0.3907144 -1.2611015 1.0048953 0.20335458 -1.4947165 -0.21711822 0.76722276 -0.29937166 0.13451637 0.73413223 1.2979736 0.030906588 1.201191 1.3623819 1.196006 -0.5457667 0.7743181 -0.36996275 -0.1328649 -0.77988464 -0.622497 -2.3252988 0.532308 3.2585335 0.1049183 0.37211087 -0.26607427 -0.3558135 -0.84065706 0.27031195 -0.15593603 -0.07174343 -1.2655737 -0.07790411 -0.18396199 0.26541805 -0.47240973 1.034464 -0.47989428 -0.24559936 -0.7336019 0.28149635 0.07067114 1.8212479 0.2476862 -0.69658834 -0.2660676 -0.2615367 1.5378532 -0.8086246 0.06164416 0.924181 0.6554925 0.2544411 0.17837942 -0.08308211 0.43955457 -0.27707136 1.0367038 0.67732763 0.35670644 0.97951734 -0.11576958 0.6636798 -0.8027663 0.3708334 0.6522995 0.7748486 -0.34976766 1.8670177 -0.69520104 -0.02558288 -1.4839199 -0.44724137 -0.9846382 -0.09061247 -0.12205655 0.4750912 1.2704458 1.2605895 0.57408416 0.63444525 -0.42433655 0.043987844 0.31627703 -1.3894475 1.5984818 0.7303735 0.018792897 1.0682094 1.8017718 -0.5239658 -1.2539868 1.6235532 0.8885802 0.316037 0.18299119 0.59715396 1.9666284 1.1990571 -0.34463882 0.7707617 -0.1558702 1.0435966 2.3660686 -1.4997821 -1.0806721 1.7470704 -0.8359298 0.84749556 0.12303957 0.2949794 -1.5221274 0.7148667 -1.0949425 -0.054323114 0.10553308 1.3993872 1.7289488 -1.4157252 -1.846562 0.43307284 -0.8603367 -1.0881718 0.9074811 -0.50306475 1.5377868 1.9550004 -1.4806199 0.96941483 0.1390613 1.5639749 0.0040386813 0.5844495 0.08430217 -0.03958416 2.2681336 0.9631735 -1.0418768 -1.3529329 0.18956439 -0.024861366 -0.6850617 -0.15956025 1.1542226 0.8697135 -1.251995 -0.426059 0.5021414 0.6894336 0.5326489 1.8956639 -0.14818898 -0.3823768 -0.07094082 0.4839943 0.16932891 0.4658483 1.2270046 0.02679675 -0.19730276 -1.1390582 0.464723 1.0094622 -0.578412 0.120865226 0.057476416 -0.45541078 0.18158104 0.16946311 -0.94416547 0.36583075 1.2222385 -0.8666118 1.3949225 0.72266567 -1.2666719 0.033561766 0.79449016 0.26578927 -0.13599278 0.52828366 -0.4268496 1.0305268 -3.0719664 0.3437255 -0.6778578 -0.57918984 -0.58951604 0.11078915 1.0480192 0.689428 -0.34772134 -0.9367787 0.17716306 0.29642618 1.3876095 0.26568133 -0.25181127 0.089872256 0.46170804 -0.053456195 0.9253889 0.1235946 -0.08251183 -0.29013625 1.2597916 -1.02234 -1.4257894 0.004618056 1.1750392 -0.13075681 0.2713501 0.3859703 0.6819538 -0.41313455 1.2434182 -1.130424 -1.0098047 -0.8237647 0.78412074 -0.50384736 -2.1844022 -1.2441077 1.109705 0.390248 1.5147835 -0.7899925 2.3729098 0.104904205 -0.4309417 -0.9797424 1.214091 1.2993783 0.8815213 0.11237853 -0.1771752 -0.13810113 1.0499384 -1.402882 -0.27468723 -0.43335465 -0.5902946 0.90187633 1.7340987 0.7086134 0.2332581 -0.12990285 0.92207795 0.85295016 1.8412074 0.60362697 1.4893811 -0.7527187 1.1892269 -1.7335994 0.2478236 0.2928589 0.3626482 0.27201897	Propanesulfenic acid is an S-alkylsulfenic acid that is sulfenic acid in which the thiol hydrogen is replaced by a propyl group. It has a role as a plant metabolite. It derives from a hydride of a propane.
71581221	2.0580676 7.2074757 2.9791985 -14.010968 1.6899602 -10.421539 -4.40596 9.170627 -9.023131 4.381166 8.720376 -16.56892 -0.4531286 -4.256318 -3.6081593 -6.056344 -4.4931564 5.590314 -15.869079 0.1334419 -12.336663 -8.0966835 -1.4972005 -21.38536 -4.072854 12.779732 2.4649355 12.807579 -9.095633 -10.32638 3.363465 -9.382378 -2.7515762 10.659253 11.739099 10.353111 -9.463838 21.332052 -6.1407003 12.300582 -4.383836 -15.015332 -1.6542493 -3.8609016 -16.770164 -0.9920767 -4.24522 7.153142 -1.2676774 13.551682 11.489495 5.9580083 9.271156 8.708995 8.494388 -10.508995 5.2806973 -0.19295876 0.1721332 -5.9915013 -3.5329988 -18.799986 6.319284 20.631855 7.894137 1.2345124 1.2983816 -0.919808 2.2370198 -2.5991926 -1.3421509 0.036220193 -8.855906 8.4985895 -5.4773383 -0.084661216 -2.7901745 8.730174 2.1445625 4.044323 -12.603399 -3.3221903 0.21013092 11.681589 5.1788173 -3.3925726 7.511094 5.878745 21.414242 -7.8225245 2.8729277 8.082277 6.94876 -1.3826779 2.695996 1.6538879 0.7585761 1.9455453 5.429782 12.856898 8.966825 7.830499 -8.537099 -2.5299485 -11.30407 5.5159974 -0.5245522 6.111264 4.529689 13.825706 -8.713094 5.7718945 -13.357383 -2.7186189 3.2577827 -3.8259413 -2.935577 7.6496406 9.306148 16.550243 16.954784 8.46409 -13.311676 0.33341274 5.1271725 -21.373667 12.282682 19.292942 0.8712741 8.215406 19.537334 -8.810809 -7.792754 7.9033012 10.955007 -5.7931623 5.1324973 4.2353015 24.060513 -2.7738004 -12.105601 0.8914484 1.581303 9.644611 18.517519 -25.193533 -7.9093895 16.538826 -13.196483 2.115855 4.8529115 -1.2099314 -12.767521 6.805649 -7.2068944 4.1429763 9.641604 16.456284 23.009666 -1.6987319 -15.222479 2.5943027 -9.637057 -13.347046 11.12566 2.449309 11.762972 12.520264 -6.9425225 11.386744 4.720209 15.874141 -2.0258918 0.29038894 -5.7182894 -2.6190097 22.876392 12.459961 -22.62524 -25.062925 2.091748 1.5043508 -8.337042 4.7463946 12.204923 7.5088506 -2.370954 1.8841743 9.648608 16.687181 5.334071 20.228485 -5.5265503 -2.652891 -0.40473053 1.9148682 1.3119082 11.988067 8.130467 1.6185201 -9.528352 -0.6695631 6.379681 6.9799395 3.4546432 -12.628248 1.0587249 1.0949692 1.1292535 1.0591261 -3.461025 -2.9631524 6.2266607 -12.551975 -1.2899802 1.0650454 -12.476267 -1.4024854 13.555755 -6.352511 -5.5531883 8.266138 -7.140937 7.6221223 -28.607037 2.917167 -8.091155 2.3292704 -12.814505 14.226791 -0.38687873 3.227778 -10.855167 -6.758903 3.7258365 -1.3917515 16.363157 1.8617611 -7.4172626 1.7295732 -2.1145332 -4.504005 6.337494 -4.514518 8.877237 6.2401733 2.4026449 -5.261474 -7.287369 11.426186 10.6707325 -0.4018029 -1.4183763 5.7658625 1.6048676 -6.241862 9.637226 -11.050217 -10.48318 -4.212054 3.3185046 -9.360408 -1.2242646 -5.3445287 8.932672 0.98884594 2.0272806 -8.802665 13.49739 -6.509111 -6.817045 -7.5257025 -0.702597 3.278356 5.0516014 17.219336 -6.13149 -6.3530984 10.473943 -6.2917104 -9.392376 -0.59097964 -3.7399766 -2.0097785 17.034496 5.533477 0.11636037 0.79971015 12.041248 9.029354 14.563769 3.729519 12.006112 -4.2793016 3.0796423 -15.291495 6.519505 -0.23888262 7.5574455 8.825562	N-nonadecanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
16061182	2.8927698 7.1001463 3.2034442 -5.7438493 0.24332508 -5.616581 -4.4538956 3.4303575 -6.764227 8.350278 9.87884 -6.381425 2.8562365 -0.15761296 2.1064737 -5.4061294 4.059699 4.2836385 -12.632353 3.11463 -3.164116 -5.138684 -2.9578843 -11.063419 -4.99261 7.572322 3.2516098 11.297141 -4.3169956 -7.636539 0.24785255 -6.0139093 -2.5282025 6.2547045 13.119738 6.1063995 -1.8913759 11.720148 -1.2030845 5.3241796 -1.1068068 -7.9360805 -0.8381738 -1.3734909 -8.913015 2.509515 -0.31567153 2.9784484 -2.2516205 7.52195 7.389477 3.630078 7.958459 5.258124 4.8184075 -6.228211 -0.21725383 0.95338535 0.35090175 -4.4025908 0.07969876 -8.377987 0.39423418 11.186661 2.601671 -0.19348852 2.4474552 -0.16555418 4.0061564 -8.342699 2.0637214 -1.2774744 -5.4305744 3.1895692 -0.70975566 1.6388098 -4.223593 8.787965 2.3822224 1.3394336 -5.7507005 -1.3047339 1.2130985 8.656056 2.6536212 -0.1858961 0.871095 0.8190495 10.372517 -8.444158 2.0731292 4.922788 7.4439783 -1.0724216 -1.8653665 -2.0570176 0.98662806 0.9605234 2.8147502 2.9956703 4.0201416 2.683288 -6.640127 -0.053409744 -5.113677 5.776043 0.65817046 0.34691602 4.130261 8.508579 -6.468825 2.181148 -9.670574 -4.3457575 1.6566079 -0.105013944 -6.2615848 6.233451 6.1652904 10.652857 13.405242 1.7723303 -0.55842847 0.009764776 8.245548 -19.320505 10.568203 11.829202 -5.0156612 11.427946 10.785464 -6.6281824 -5.549955 5.866852 10.157449 -2.875731 4.0500727 0.79976386 13.854009 5.794669 -3.8121765 -0.012223972 3.1923761 6.548255 10.927583 -14.228856 -4.387433 11.859502 -10.33477 0.17222646 1.8755066 -1.1029888 -9.581526 2.6748977 -3.664111 2.562951 4.7040176 9.1003685 16.2445 -4.773322 -13.927665 3.5281284 -4.221853 -6.471442 9.556581 -0.4141318 6.783517 10.8285265 -6.4947376 5.479189 1.7440856 7.7170954 0.4485808 2.234133 -1.7005565 0.87933385 12.805913 5.626977 -8.4213 -6.560154 -0.06315449 2.5953262 -5.6475344 1.3884802 7.3644032 2.8935378 -1.5115464 -2.1673405 3.8888154 5.7358804 2.3704271 10.98836 -0.7283215 0.5932975 1.2667333 5.8590584 4.6931796 4.7222714 5.3931828 2.8340178 -1.8833874 -0.5295214 4.013043 4.3542433 3.3837109 -5.833738 0.42112648 -3.3778276 0.6561638 -0.2867964 -2.7294765 1.3605566 5.099963 -10.423233 2.1827545 -1.2854941 -1.675881 -4.89119 6.186755 -4.769554 -3.2744322 8.696692 -6.07291 5.697156 -15.367508 2.7467306 -8.447795 0.027166575 -3.926448 4.666897 3.3069866 0.77633613 -2.5931308 -4.84895 1.6482894 0.6515489 11.7018385 -2.2259161 -7.829518 -4.8068433 -1.4611951 -2.0940275 1.2624605 -2.7832685 2.3405 4.1055193 -0.04463643 -2.4309232 -4.6542635 10.108646 10.267607 1.3585145 -1.2291647 2.396014 4.1493917 -3.5853262 9.719828 -6.0789075 -9.29061 -5.6215987 2.3148067 -7.0847096 -3.361559 -3.3728538 3.6992335 0.72253585 7.0809693 -2.485666 10.080578 -3.2146776 -5.4436035 -1.5907269 1.8926866 1.7886307 2.659445 12.269732 -1.4613192 -1.3493145 7.3053308 -3.9721966 -6.455943 4.327177 -2.543769 0.31090122 8.974073 4.2631793 -0.40017226 -3.9154863 9.384557 6.858233 6.215315 0.266284 7.2882147 0.030874148 4.839214 -5.421925 4.228274 1.4500209 2.5773137 3.6757894	N-[(5Z,11Z,14Z)-8,9-epoxyicosatrienoyl]ethanolamine is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 8,9-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and an 8,9-EET.
92136122	-4.958401 5.832522 -6.6108475 -1.8390462 -0.23561794 -12.007598 -7.879543 5.225166 0.3726924 2.010124 7.1180573 -11.186313 -1.3552642 10.4770355 6.1954756 -2.9252841 5.5594673 1.7647141 -15.047357 5.16615 -7.1516447 -4.5780144 0.46160564 -7.7052236 2.8713531 -3.404769 -1.4029083 7.878217 -6.0592055 -6.3218336 -3.5289562 -0.8946631 4.8891296 7.475125 0.5839158 7.969489 0.44826052 2.9077759 0.9651955 -0.40860623 -2.3868623 2.744244 2.1374714 -5.646675 -3.3164904 -0.9998064 10.833729 -4.8120875 -1.341145 5.7264347 8.469967 1.5084633 4.446948 6.82266 -4.498395 1.7298079 -8.429157 -6.229121 -5.3846726 -3.723669 0.45053375 0.620994 -2.1201677 -0.37421358 -6.7955933 3.0181737 2.119027 5.1495337 -2.8022008 7.641965 5.1560707 0.06277308 -1.5457557 -0.8170494 -3.3336015 -5.926981 -7.540037 10.727448 13.842147 13.893501 3.1067438 -7.5112853 0.0011636019 3.7744946 -1.5383734 -1.4994849 -2.4331548 -0.27541003 10.705907 -5.290913 -1.7504754 -8.19856 -2.6417654 2.324628 0.15702097 2.7720819 4.596997 -3.2062442 -8.737616 2.415366 -5.7799845 -5.370263 -10.849954 0.35942626 6.711699 -0.15088403 -0.8998983 -5.3030515 1.309775 1.4627991 -8.063426 -3.1961892 -2.9979758 -4.2889123 9.854684 -3.1659756 3.9169765 1.7125846 2.682567 11.715744 4.3162932 -3.2967298 -9.755108 -4.9066906 10.416382 -4.570915 10.46787 5.8852587 -1.7921412 3.774126 6.773896 0.794124 -9.827917 2.9075267 12.05283 4.284111 0.042293884 -6.2405853 3.1905277 10.474717 -4.4346166 -3.5437534 -1.4840977 4.450535 14.350322 -5.311191 -6.2347264 4.563912 -6.538217 -0.43316475 13.520499 -8.382613 -14.259784 0.73863906 -2.9593177 0.30029473 8.198365 -0.40842044 -0.71963745 -7.8964324 -0.29640502 -0.8225921 -9.021412 -0.83303905 8.154939 -7.7614756 15.160965 3.9275997 -6.094046 -6.770839 0.49542764 -0.8448324 11.303142 -3.0510943 3.6407855 -1.6006309 6.9068465 2.8626323 -4.1136622 3.5434573 7.4515357 -0.45763567 -8.598421 -4.28043 4.6966586 -0.5658047 -7.8833055 5.924169 -0.054821555 0.032344796 10.261872 -0.66154 3.5532432 0.91634774 -8.865365 -3.2664979 5.6177254 -2.677135 -3.1316464 -2.8871984 -0.026094861 -14.774878 2.851688 5.0263767 0.773907 4.946641 2.0747828 -6.021941 9.595932 4.40797 -3.031646 11.389798 2.0144718 5.740878 8.175972 1.470717 -1.44861 3.2137685 -3.4923964 -4.7290316 0.8130634 -12.13263 -9.528048 -2.3397422 -8.583336 -3.2870893 8.262567 -3.9902372 3.875462 -6.2776413 3.5210004 14.598506 2.4178672 -1.5808781 -4.2960324 0.2976002 -0.7108036 0.27971986 0.73483706 -2.3834107 -0.31120548 -10.543787 -7.694739 2.6934402 -1.917531 -4.7762694 8.845487 -0.10296164 -5.7431655 1.6230814 6.1039286 8.551809 5.7523336 -0.8290103 -7.659991 -0.37222117 4.724403 -7.084124 3.4197032 -9.153794 0.8434211 -6.7952313 -6.9339557 6.3383274 -9.191527 -2.6709642 0.07417574 3.342884 0.77897966 6.417054 5.71087 -2.9694543 0.5997361 15.448378 14.361966 -3.9059174 4.5237184 4.0037255 0.7814775 -3.6086972 -11.946716 -9.422859 -5.2591677 9.147926 8.096217 -7.936838 5.522858 -0.3226701 8.35034 0.7086876 4.013724 -1.7676625 10.6752205 -4.7011127 2.1973944 -6.2639446 3.415017 0.8202269 3.703818 5.7396345	Chrome fast yellow 8GL (acid form) is a member of the class of benzoisoquinolines that is 6-amino-1,3-dioxo-5-sulfobenzo[de]isoquinoline substituted at position 2 by a 3-carboxy-4-hydroxyphenyl group. The disodium salt is the histological dye 'Chrome fast yellow 8GL'. It has a role as a fluorochrome and a histological dye. It is an arenesulfonic acid, a primary arylamine, a benzoisoquinoline, a monohydroxybenzoic acid and a dicarboximide. It is a conjugate acid of a Chrome fast yellow 8GL(2-).
21604863	2.3267257 6.352235 3.6194124 -1.8119475 -0.9213557 -8.952181 -0.11085457 2.016199 4.7523518 3.383195 3.6377223 -2.82967 -3.5684524 3.3985896 1.1636286 -2.5898497 2.9150372 -1.5976456 -11.083679 4.2865653 -3.777916 -8.637488 -6.715188 -1.1004734 -6.3329325 2.18286 0.27573746 3.7308586 -1.3592777 -3.7554495 -0.5570467 -1.9148866 1.2232503 3.5736284 7.81474 0.75558627 -1.2011844 5.713876 -1.3903388 -0.24287763 -5.934174 2.090471 0.56615835 -2.0824656 -2.6310558 1.8162942 1.0649235 1.6308492 -1.8531909 3.7846048 4.831898 -2.688308 4.162302 0.89419645 5.5454407 1.2756652 -2.8761244 2.9767113 -3.825396 -2.079973 3.8798177 -3.8651836 0.79912436 5.570719 -0.45939848 -0.5869402 1.8948565 1.5734868 1.1323647 -3.5205314 -0.8064306 2.6009753 -5.0439067 1.9113481 1.7410898 -0.7756106 -5.325058 5.0475345 -0.33594465 1.0640724 -1.5807217 -3.7163713 -1.984996 -0.18126793 -0.3112291 -1.1797751 6.263847 2.3504443 5.110427 -1.0376588 0.31974104 -0.05453431 0.0884269 -0.69029975 -2.258526 1.5687962 5.9779496 1.5508544 0.8420508 -0.42241824 4.9060717 0.75886226 -6.1199975 -0.45054108 1.5757159 0.57263756 1.1128973 -0.7460319 2.352189 3.9222517 -4.2516756 1.2786196 2.3514047 -0.96915627 9.463894 -1.7375664 -2.099195 -1.9546155 4.052527 3.391463 5.1236897 0.6767936 -9.543814 -0.09658092 2.5035508 -8.470989 5.9098845 5.1675687 -2.3290439 5.235016 0.2084363 1.8810397 -5.5973363 5.4338737 10.472011 2.2330542 6.081519 -0.5948321 8.284496 4.738435 -1.3950053 0.36001205 0.14743164 1.9690605 8.238463 -5.3733854 -3.2775352 8.105263 -4.622179 0.9890574 3.9745638 2.5967283 -6.9843235 -0.37824163 0.1572017 4.2550015 7.477023 6.070791 7.1540494 -1.8598686 -5.3372226 1.1382279 -4.933221 -2.239598 1.3158115 -2.2409613 11.98337 2.0346844 -6.856699 -0.05648299 4.502629 6.033255 3.6984804 -2.9119642 -2.6599357 -0.45968536 6.773743 4.410322 2.0042846 -0.4696858 -5.320421 0.514231 -5.76508 -0.39079314 0.919906 -0.8809936 1.8827488 -1.8041065 1.4809363 -0.81311643 3.1528406 5.1489778 0.85385746 1.615159 -0.3008237 2.462192 3.8868442 -0.5203396 -1.6016897 0.6300942 -2.399335 -1.2678778 3.722046 7.013478 3.6227362 0.53440046 0.66904604 0.9842394 3.2422998 5.8104796 0.93347013 -1.4630849 -3.9616213 -3.2682087 -2.2410839 1.0145772 -0.35033718 2.4501648 5.5185647 -0.25415337 -1.878784 -3.0111392 -0.89680904 4.440688 -2.2318566 -5.6176085 -3.0906 0.9047917 1.3724089 0.6213251 0.079703845 1.649283 1.0329818 2.0913541 -1.5067861 -1.843087 5.2530937 -1.0265595 -4.6472874 -3.240792 0.09749827 -0.5870699 -2.2762706 -1.2004805 5.411577 -0.18764023 -1.4217411 -0.99514157 0.3648644 -1.2409643 1.8082696 0.4852911 -1.9434665 2.1097329 2.4137735 3.1552641 -0.9158707 -5.3785186 -2.2109926 1.5890905 -3.0199232 -1.6371328 1.9504933 -0.06391229 2.7846148 -2.755556 1.9917197 -0.07009964 2.0578337 -2.4199183 1.4683825 1.6566193 1.169569 -0.9401061 7.325288 6.9680123 0.87060905 -4.038327 1.1400816 2.9861379 1.5506605 -3.835307 -3.0797396 0.017637208 3.5279093 -5.3238316 -2.7182484 -2.2585595 4.511882 2.4349644 3.6307929 -2.7412276 8.399721 -1.0068038 0.7155062 -6.0839624 -1.8893378 0.35152054 5.3873115 3.862176	Beta-D-fructofuranose 6-phosphate(2-) is an organophosphate oxoanion that is the dianion of beta-D-fructofuranose 6-phosphate arising from deprotonation of the phosphate OH groups. It has a role as a fundamental metabolite. It derives from a beta-D-fructofuranose. It is a conjugate base of a beta-D-fructofuranose 6-phosphate.
86289828	1.4395479 4.8235574 0.7501876 -7.789212 0.90297204 -10.86985 -1.1691605 5.9525576 -1.406332 3.827329 3.2227316 -10.814087 -3.6815963 1.0830408 -0.81430095 -2.0217836 -0.14284521 1.5486335 -17.441515 4.239724 -9.254047 -10.332021 -3.0616412 -14.249347 -5.8655815 7.698151 1.2236774 12.240148 -4.4921856 -6.434823 2.5687594 -5.1251774 -0.7687743 9.058086 13.003722 6.307498 -7.018892 16.059748 -4.5096316 6.6190953 -7.021235 -6.237566 -0.7829565 -1.6344616 -10.659148 -1.5668021 -2.2918904 4.2001185 0.34809777 13.303804 8.369625 1.4901063 8.097448 3.9730835 8.655834 -6.0912614 1.8057026 3.1163764 -0.08024754 -3.4911528 -0.96883416 -13.008664 3.1064775 15.454959 2.709753 -0.4047865 1.752522 1.4430716 2.8373642 -5.2487335 -0.33320448 1.7322536 -9.0024185 8.151156 -2.18456 -1.7467867 -6.334068 9.796188 1.9774354 4.6025577 -12.358475 -3.8870976 -0.48114887 7.8153033 4.831636 -4.8539176 5.653908 3.2815948 15.023997 -6.16932 0.48332608 5.1079016 4.615211 -0.27456143 -0.41242912 -0.70772564 1.3883168 -0.47614926 4.2817473 4.7542644 8.268249 3.1204832 -8.473117 -3.147958 -3.531288 6.404847 -2.4948816 2.0437646 1.5657758 10.6107435 -7.941186 4.792331 -6.3125286 -1.1988134 6.146021 -5.511844 -1.6263285 6.367456 8.42916 10.745069 12.103155 5.2668667 -10.699808 -1.7275419 3.7005565 -19.001009 12.347139 13.001927 -6.1932554 5.577559 11.172607 -5.2633104 -9.799562 8.529634 12.387173 -2.339439 5.102869 3.371783 17.824148 2.8575249 -9.853292 0.39213187 -0.24430622 6.6117187 16.114567 -15.904735 -7.6798267 15.083803 -11.5225115 2.24163 5.6092067 0.6609345 -10.687198 4.4868283 -4.8737 5.0412765 12.33058 13.019581 18.200014 -2.751504 -15.162768 1.9512522 -7.8441653 -7.7657633 5.673743 -0.27519032 14.926954 11.893841 -7.229932 5.851628 5.0679193 12.168081 0.7951032 0.56874454 -3.5116346 -1.7114881 17.023247 9.30855 -13.453709 -13.786699 -0.2882896 0.7985179 -8.698283 2.159662 8.075721 4.1942058 -2.795008 -1.7692262 6.7556906 9.67371 6.218687 14.640562 -2.2151146 -0.8143687 -0.29153404 3.7788293 1.8351595 7.0172896 6.423309 2.5487022 -6.3091063 0.37508973 5.604126 8.165491 4.131301 -7.6079583 0.5120449 -0.7319953 0.69428074 3.0551212 -0.7932745 -2.0559196 0.0987353 -9.423978 -1.7665701 1.6033599 -6.678087 -1.9940394 8.43246 -5.619792 -4.0395513 4.795071 -4.5303907 7.4581137 -19.013268 -0.8825274 -8.917923 2.9833963 -5.6689672 8.976613 1.2737771 2.8864412 -4.8465095 -3.6289165 0.77223665 0.06447785 14.368434 0.9609395 -7.988027 -1.9882836 -3.036276 -2.8568735 2.1441283 -2.0242648 7.474511 3.983407 1.2689482 -4.1109176 -5.878797 3.1311874 8.569699 0.5001274 -3.5409975 4.859079 1.9740381 -0.21707627 7.4362564 -11.204342 -7.262428 -0.37082958 -2.049126 -6.642306 7.141009e-05 -3.4346044 5.5784273 0.02314052 3.6589684 -6.542542 9.909155 -3.382211 -4.6263213 -4.014555 0.9651052 1.4773527 7.246345 13.0053835 -4.1888247 -7.1164594 6.072396 -3.443552 -6.275068 -2.6977005 -0.3832986 -1.1869497 9.599911 -0.7089091 -2.2275214 -1.8539056 9.827111 4.6004896 7.848947 -1.3242528 12.24191 -3.6397014 1.4111935 -15.439898 3.9669063 -1.8516829 6.0044417 7.046865	Bhas#38 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#38 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#38 and a (3R,20R)-3,20-dihydroxyhenicosanoic acid. It is a conjugate acid of a bhas#38(1-).
54724589	2.2247305 2.6376138 0.73105925 -2.796521 -3.3755012 -5.092774 -2.156535 1.3979725 -2.9202123 3.66793 4.8336196 -2.2685537 3.026044 -0.46241975 0.9045843 -3.4097 2.4668875 -0.0899407 -4.905207 1.9807904 -0.88342136 -3.8890202 -1.249488 -4.5895996 -3.0239224 0.12764317 3.8194158 5.489607 -2.1506135 -4.355294 -2.4686794 -1.1772579 0.018919751 2.4958189 4.408801 3.2054987 1.1068901 1.5367392 2.068598 3.8376648 -0.05683097 0.74632454 0.49220374 -0.8586682 -1.4030846 2.672904 -0.08172665 -0.61949015 -1.8827695 -0.7312493 4.396572 0.7816417 0.61732197 2.917984 1.4070463 0.7056274 -1.0492817 0.050139934 0.5902226 -1.3569494 1.9715433 -1.039397 -0.38824144 2.3251648 -2.6194046 2.4566243 2.3220327 0.6770884 2.4540665 -2.1781368 4.5763006 1.9238614 -5.276644 -1.2196208 -2.752903 -1.7533586 -4.722403 0.9834285 1.6840229 2.454013 -2.3188066 -2.2135592 -0.9937725 3.1252766 1.6634244 -1.7904785 -3.459721 0.20608659 1.0981357 0.32243466 0.03617143 0.5618949 1.5389866 2.5035472 -1.4807914 0.46072087 1.2978598 -2.038946 -2.6000185 -0.6214253 2.7570748 -2.055359 -2.5779696 -2.1236258 -1.6378963 0.8204087 -1.9814001 -0.64860433 0.99949324 1.4902676 -0.080053836 -0.014481753 -4.317278 -2.5180275 0.7153808 -0.96195287 -0.74556136 3.326682 1.633798 3.6426647 2.8418665 -1.8617576 2.5933826 -0.987972 1.2681203 -3.9197385 3.9804504 3.6578612 -1.3871512 1.9691234 1.5284437 -0.49397472 -4.823699 2.2837877 3.2075431 -0.015940413 -0.19354571 -1.0772097 6.8880076 2.6430895 -0.03533437 0.007973481 -0.28633252 2.9325857 3.9131298 -7.617605 -2.3083184 2.4009385 -0.32973468 -0.46308672 -1.6547427 -0.6921777 -3.4015691 0.85077405 2.8326516 -1.0985929 1.3245324 2.163057 3.9878016 -1.2412676 -5.117178 2.7712355 1.1529055 -2.1381438 1.4161899 -2.0855598 3.2008603 4.5846305 -3.1574283 0.26539558 -0.25277084 4.0723925 0.72425735 1.9642736 -0.828726 0.16912931 4.462754 3.2216365 -0.25797313 -1.8986964 2.8233538 -1.5089616 -5.037147 -0.11239609 0.28612727 0.06758421 -4.908106 0.7348218 -0.38503778 0.41898564 3.398371 3.738653 2.7422671 -1.0175581 0.42950442 2.4983077 5.14679 -0.54362726 1.9186172 0.43983445 -1.4790136 0.5765018 0.13127235 2.5202115 -1.6603905 -1.6472601 2.8294234 -1.5301002 3.2213626 0.3455235 -0.30974525 1.7930101 2.0221195 -1.4662994 4.3958464 -1.4580926 -1.0531241 -3.0653641 2.4872937 0.8087909 0.22481424 3.9291818 -3.8776557 1.9549576 -3.8118818 2.162244 -0.8045474 1.8386024 -0.77239704 1.7028279 0.6878966 2.702958 -1.170152 -1.5594916 0.7982761 -1.02655 0.013647124 -2.8759694 -3.0358856 -3.1863916 0.014362693 0.75251377 -1.0583771 -1.4163451 0.042665813 -0.16913311 -1.016852 1.4185554 -2.2580578 1.1436522 2.7629638 1.2806664 -0.62437654 1.1119561 -0.488899 -1.2985443 2.8115218 -0.4084428 -0.2802939 -2.333035 0.8439114 -3.7534196 -1.3708687 -1.4907801 -1.8972275 2.2935257 3.329339 0.9047608 2.0871806 -1.8011702 -1.6299026 0.17195395 2.7027366 3.557303 -0.8299001 1.2920775 -0.30615318 1.6996158 -0.40278637 -0.20412007 -4.302679 3.802459 -0.344775 -1.0005372 0.36335778 0.10055908 0.8072964 0.29831374 1.4128206 2.2048275 4.6398854 0.29861104 0.53486156 -0.5334703 -0.89292693 -1.7707658 -0.20779777 0.99518985 3.8334148 1.717133	(2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoate is a 2-hydroxy-6-oxo-2,4-heptadienoate which has 2Z,4E configuration. Obtained by deprotonation of the carboxy group of (2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid, it is the major species at pH 7.3. It is a conjugate base of a (2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid.
9802865	6.157028 7.0305047 -2.2625313 -2.553664 -5.436772 -7.7583957 -6.769214 -0.20562977 5.2316804 9.601424 8.758609 -6.690334 -2.5771062 13.070285 3.2251196 1.7765474 13.663616 -2.624467 -12.260797 7.3657627 -4.416751 -13.504167 -12.346608 0.62108684 -10.360312 -0.30595922 0.18082008 16.647667 0.8056204 -7.324253 2.490315 0.6497567 -1.4759767 6.483515 12.271337 0.15283549 -1.3167969 7.7256117 -5.0586176 -0.5328237 -8.043688 5.674819 14.298802 -1.4885201 -0.27594683 -3.5733907 2.9354756 -2.573697 -3.5619516 5.663858 8.29319 -7.3854 5.6062536 -1.0033991 2.9332983 7.962176 -2.0322433 7.4476795 -2.8434978 -0.49717802 8.651743 -7.4356203 -4.703334 14.204872 -5.305542 -2.5906322 4.3202057 4.555429 2.4108005 -3.5248353 -6.0391693 1.0641143 -6.67904 1.2568188 5.512595 -5.055043 -4.522636 13.553614 5.449555 5.780508 -5.1199927 -3.4303455 0.8832863 9.8975725 1.9394445 -9.861856 6.4994087 -6.0149693 15.332795 -5.992909 3.891615 -1.5345519 -4.4068184 2.0954185 -6.141696 5.6677566 0.64478755 0.8882519 -5.453392 -4.62272 1.8640327 -11.084042 -11.720505 -0.7890058 9.422337 5.9078054 -7.456015 -10.592676 -5.9686217 9.954041 -10.2888975 3.7489953 6.8509784 -0.647174 11.910719 -6.82339 -2.0418785 -0.3992686 7.4645467 8.210585 2.603569 3.6858642 -6.0559382 -2.622833 9.34126 -13.918273 11.366557 5.83927 -5.6578746 9.617175 3.049275 4.224987 -12.709789 3.869776 12.887858 4.647275 7.374671 2.7119212 10.076489 9.915507 -4.532715 0.6506756 -0.09373641 4.634632 1.9383165 -5.811584 -7.4302692 6.5695276 -5.4351783 -1.132438 -2.9424334 -0.70023996 -9.159519 2.636553 5.5760617 -0.7315149 8.571321 4.740275 7.5592875 -4.3606644 -9.031985 1.7960114 -7.8120923 -3.9539995 -11.919664 -3.1908388 14.144647 3.472908 -9.618136 -4.6987944 0.73459065 5.016653 3.227146 1.3014214 -3.863693 -2.9908347 1.350472 10.497389 -2.2638893 4.804662 -4.61589 5.3841767 -11.902867 -0.9227673 4.4921975 -0.27245703 -4.344719 0.64854974 3.0746791 1.5134981 9.650376 6.0554924 5.6473303 -5.8739467 4.003099 3.2470329 10.04142 -0.6178929 1.9736484 5.472966 3.1485226 0.57971215 5.1907005 9.437584 7.140941 6.5466695 5.4553976 -1.1739049 3.4720778 8.52284 2.316172 -1.9153516 -5.993054 -8.354189 2.8380623 3.409822 1.0787385 -4.757176 -2.613113 2.0581245 5.590293 -7.0266604 -4.5046296 0.16060053 1.1779281 -9.590188 -3.1343532 1.6858692 2.1680405 5.0078773 0.22135796 -0.44790614 6.716255 -1.1741545 1.7222325 5.3770375 2.482582 1.0187393 -2.8729668 -10.427262 -6.6529174 -2.1056552 -6.988035 3.801475 -5.1737466 -4.312666 -0.51158196 5.720468 -4.862247 -7.774585 4.473981 1.4597743 -2.614224 3.5483868 -0.9383092 8.278355 4.320501 -4.322774 1.5851576 1.4653342 -7.51516 -0.25945896 -4.6304703 0.6019642 -6.8863993 -5.8194633 1.0316982 -1.8114567 5.646971 -0.95495695 -0.17952444 -1.8113097 -4.199639 9.126743 10.269371 -2.5188723 -2.94671 -1.1933631 -3.127262 -7.1503677 -12.881077 -5.2382627 -0.28693765 3.34621 0.1913091 -10.407843 -12.205225 -1.6898787 10.19909 3.7313142 3.157484 -2.9458365 15.783489 2.4819307 -3.3739583 -14.480053 2.5706155 -4.4867444 2.1887586 8.127914	Oleandrigenin is a steroid ester that is the 16-acetyl derivative of gitoxigenin. It has a role as a metabolite and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a 14beta-hydroxy steroid, a 3beta-hydroxy steroid and a steroid ester. It derives from a gitoxigenin.
193806	-1.6513056 2.2178335 -1.0696479 -2.8892164 -0.53872573 -3.7343054 -0.73844707 2.8656697 -1.1205857 -0.027206797 1.8303888 -4.537632 1.3935235 2.5123334 0.75238925 -1.440162 -0.72668755 0.5853202 -7.1463194 4.095074 -4.2395988 -3.116078 -3.4595916 -3.037582 -1.0771271 1.1630423 -0.691376 1.1856749 -1.2527529 -2.7930498 0.47992313 -0.892287 2.3142333 1.3876383 1.9943652 1.7278026 0.35676906 1.8056968 1.8123751 1.9448668 -1.4680268 -1.4030195 -2.0385835 -1.5440605 -2.333073 0.53296757 1.4575555 0.2052864 -1.5922208 2.1546528 2.804781 0.8153239 0.35358283 3.223789 1.1995726 -0.43667147 0.70934093 -1.2586582 -1.7416086 -1.8772147 -1.8750404 -1.6401209 2.1965506 2.4696875 -3.231185 2.82982 0.70184356 0.93468297 -0.8879713 1.7971501 0.9577997 1.8925675 -3.5533357 -2.5294604 -2.643379 0.07865125 -1.9223566 1.1236577 1.7828649 4.603872 -1.9447483 -0.5798139 0.9019775 2.5156488 1.0364237 -0.46900102 2.1512578 1.0647302 2.1031804 -0.27873266 -1.798048 -0.6141306 -0.78904957 0.610395 -1.0247698 2.116426 0.36944708 0.053406596 -3.2940674 0.13190122 1.8700624 -0.24392745 -3.0759056 -2.2941196 0.9300552 -2.2619197 1.7547804 0.33429587 -0.6911966 0.85536593 -0.058806702 -2.2801948 -2.7269342 -0.28931633 1.3552499 -1.4319975 3.072434 1.6770768 3.1108775 3.411004 1.0717847 -0.5634729 -5.03684 0.26652092 2.4342523 -2.04707 4.338324 2.7269068 0.3248265 0.2512532 5.4829483 0.0150792 -4.7622433 2.5152686 6.1961274 1.2648207 -0.4031722 -2.7170434 6.640767 2.642243 -0.6419086 -0.0876438 0.83486116 3.889022 5.875827 -5.390543 -1.3871256 2.960838 -3.7597406 1.1693727 2.2480004 0.039694756 -7.213364 0.3989872 -0.55279887 -0.17679444 5.569926 1.9047946 0.8125601 -2.5476806 -1.1182437 1.5180402 -2.4998507 -2.5281942 1.8018472 -5.616054 5.836113 1.9139861 0.26181123 -0.03843773 -1.8083968 0.48397407 3.1553507 -2.192106 0.60451025 -1.0091553 4.5075073 0.98404366 -2.1261387 -2.6099358 3.324205 -2.0474253 -2.0482225 -0.86508197 4.4777184 -0.40279093 -2.7189584 2.3651235 1.0420135 0.1597091 6.1371226 3.003849 0.50148857 -2.7163281 -2.8803487 0.33619002 -0.06877367 -0.6525203 0.43332556 -2.2787497 -0.37525362 -4.4171395 2.3814685 0.98202884 -0.79856634 0.3921454 1.3711046 -0.70933366 2.9631224 2.4874575 1.2078427 3.8493798 1.967741 2.8890064 3.7832735 1.1744642 -2.361037 2.330483 1.1958123 0.443447 0.38885933 -2.134639 -2.8017042 1.5823472 -5.9458566 -0.74613583 0.18287936 -2.0176861 -0.37673807 -0.13546048 -0.91054606 3.976525 -0.9508033 -2.2876956 1.2623609 0.07494389 0.92515457 0.15859449 0.5307243 0.07681449 1.3545643 -2.746495 -2.4835644 -0.5540335 1.8110025 -1.9756684 0.52064276 -0.50698173 -2.1463382 0.7019019 2.6797976 2.8385956 0.594019 1.7879275 -3.0742273 0.86173636 3.2285798 -5.856697 2.0050833 -0.93373203 -1.826627 -2.91562 -0.42435932 0.75675017 -1.1381052 0.5950829 3.0010028 1.1679721 2.612472 -0.5753615 -0.5282475 0.932071 1.2601689 3.6728106 4.657968 -2.6042485 1.2927246 0.75826746 -1.4254618 -2.2360663 -2.6710942 -1.9032886 -2.530215 1.7308062 4.119615 -3.1945868 0.7631661 1.224945 2.3180878 -1.8385142 4.4515805 -1.3223777 2.2473404 -2.809441 -0.4394695 -2.1107802 0.6460431 0.8504613 2.447136 1.4131598	5-iodo-L-histidine is an iodoamino acid that is L-histidine derivative in which the imidazole ring is substituted by iodine at position 5. It is an iodoamino acid, a non-proteinogenic L-alpha-amino acid and a L-histidine derivative.
59878863	5.4030457 10.206547 0.17844246 -7.0587506 -1.6386762 -7.4287434 -6.3860316 4.09938 -9.453427 6.0214763 9.911683 -8.413633 3.889965 3.2972772 1.8242304 -5.097064 5.023368 3.8048596 -14.009064 4.647084 -3.9663086 -5.6392474 -1.2619462 -9.860399 -6.2470245 4.700276 5.971652 10.881515 -6.262404 -7.2517056 -0.6324388 -3.6371233 -3.5788317 6.1025653 12.79009 8.099994 -0.092720784 6.2985106 -0.8987983 4.964045 0.83656454 -5.7785363 -0.36742422 0.18805562 -8.502506 3.8878586 -1.2992312 1.7712702 -2.5764966 2.8033295 7.0009804 5.785469 4.477494 5.6453857 0.7590377 -3.9825673 -1.4309896 1.2532375 2.2358918 -5.167108 0.7457182 -9.160996 0.93849194 9.901543 2.275596 1.1427203 2.9283795 -0.6029272 3.8721807 -7.5536947 6.1634808 -0.40851974 -6.458114 1.601239 -2.5170631 2.2722003 -5.362777 7.152221 3.11133 4.4571986 -5.2061687 0.2755046 2.237345 10.07843 1.6617334 -3.3872392 -2.506899 -0.6494439 10.521894 -4.8487844 3.2225645 2.4107606 6.223971 -1.5773119 -0.53961205 2.3939817 -1.8288594 -0.3495766 -1.0156002 3.244 4.9554777 0.81992674 -6.3134694 -3.5077572 -4.706441 6.128535 -3.9475296 3.582928 2.7973063 5.9982824 -5.6844964 -0.575684 -10.36664 -4.860003 -0.91981035 -0.69003296 -6.874061 7.8869576 5.568304 10.038624 11.400785 0.91159946 1.3563337 1.9016839 6.592394 -14.542468 8.821356 11.129923 -5.1165214 5.923781 9.517131 -3.846578 -4.501215 2.356759 7.7972116 -6.5166454 1.4965041 0.5672465 12.962067 2.0105002 -2.3750424 0.90876323 3.2299106 6.017061 8.696744 -14.350065 -4.3896995 7.183067 -5.824249 -0.8748962 -1.4159518 -2.7532797 -9.640706 4.370175 0.021239132 -1.5675642 0.33587375 9.28364 12.635309 -1.4749731 -9.863615 6.977078 0.30521277 -5.22592 8.11148 0.32813185 5.137196 8.710845 -2.614828 4.534094 -1.4272842 10.654714 -1.3424202 2.514181 -3.4761024 3.1004589 12.68446 4.589572 -6.726323 -7.5152235 2.7696233 1.0444229 -9.132659 -0.2382503 6.639616 4.3139305 -5.203796 -2.1915734 4.0544786 7.0398664 3.938101 11.188192 0.9998257 -3.8801987 3.9926293 5.740015 6.841423 2.9511793 6.2415257 1.405868 1.2913253 2.157819 0.8378301 -0.101403974 2.6344762 -4.456221 1.3957742 -5.385787 5.2242565 -1.7795277 -0.45541525 2.9604025 6.521339 -7.3863506 3.9604216 -3.1881757 -0.42182854 -6.1887984 6.024602 -4.0383735 -2.8234122 7.7635384 -4.321377 4.3227654 -14.171385 3.7484787 -7.8698125 1.2277442 -3.7710834 6.6842256 3.2358608 2.2331839 0.2807478 -4.175862 3.8293304 -3.3176444 5.66813 -3.555438 -6.8702345 -8.1600895 -4.116381 -1.9166585 1.8975477 -4.6338663 2.300291 5.231688 -3.7327886 -0.96503055 -5.036649 7.762169 7.7372427 2.1712372 -0.0035237074 3.1844554 2.008334 -6.115926 9.517186 -1.0970465 -8.290713 -4.4002523 5.1068954 -5.745228 -3.5974386 -3.9671738 2.558039 4.4812074 9.191527 -3.104457 7.7570157 -2.4662483 -3.119311 -2.6551776 -0.033837646 1.4951463 1.0511879 10.552838 -0.9188018 2.626654 6.019436 -4.0323777 -8.074733 5.725938 -2.812432 3.3176737 7.7957253 4.9299197 0.14532363 -1.4409227 7.700206 6.3047233 6.1463666 2.045473 5.0974135 -2.2358057 0.44968495 -3.4105701 0.8807621 1.849777 3.777252 2.4522705	5,15-DiHETE is a DiHETE that consists of 6E,8Z,11Z,13E-icosatetraenoic acid having the two hydroxy groups located at positions 5 and 15. It has a role as a metabolite. It derives from a 5-HETE.
46878410	0.59022236 7.405941 1.1128645 -2.5198593 1.8622739 -12.7315 -5.336428 5.1527324 6.122306 4.465652 3.4218278 -8.279881 -3.9509254 7.2947598 3.4633145 -1.7105912 1.3064739 -2.4439504 -13.699595 4.3656874 -7.161649 -5.121753 -9.830811 -3.619916 -5.2380724 0.96009344 -1.944489 4.275158 1.243457 -5.8952055 1.9941636 1.420649 2.8083146 3.2336037 9.255202 -0.0061908066 0.6946665 5.0076528 4.2823014 -1.7011367 -5.69378 0.92734385 -1.5032505 -0.8075448 -3.946539 -0.4138568 1.625889 1.0203685 -0.12463567 5.8151817 6.339137 -2.2939014 4.4102407 3.746572 5.719686 -0.85377586 -0.72099036 -1.8181167 -3.4504962 -3.3355267 0.4304581 -2.7467055 2.08788 0.7139345 -5.0267906 0.18279482 1.3947542 2.3359716 -0.42614076 1.2835854 0.5247978 0.84574157 -6.3257775 -0.5626897 -2.6603806 -0.5302323 -7.385016 5.7035875 2.4882734 3.4200923 -2.1593587 -5.1485376 1.0024154 4.892478 0.5919957 0.013403803 5.0192857 2.2153447 3.2320113 -5.3369823 -1.8226696 -3.405597 0.10640694 -0.55782855 -2.5306766 -1.1673491 2.8127766 0.28654993 -1.459938 -2.066768 1.4101672 -1.6593909 -6.6638994 0.94585776 4.484917 -0.59507495 2.4285305 -0.7589939 0.90770566 4.9112573 -5.118517 0.6802373 -1.1183589 -3.4995337 9.493166 -3.585256 1.0558631 2.285206 9.4171295 5.508943 7.9088855 -2.4453812 -10.6279545 -1.5867283 6.3124347 -6.9614463 13.435074 4.374631 -3.3275487 5.439179 1.6590304 1.8806548 -7.435723 7.959352 13.515642 3.105748 2.7494495 -2.39393 9.842262 8.264467 1.009789 -2.7480989 4.2820506 6.042476 10.338241 -4.8546014 -3.5742688 9.887128 -9.439684 0.42819142 7.293187 -0.36449853 -10.410666 -0.52532035 -1.7311286 1.071367 9.6659975 4.6937795 7.374282 -4.7439575 -4.389464 -0.62771595 -7.936449 -3.6073167 1.8492965 -7.4821267 16.369608 4.1460223 -2.8436134 -1.454241 1.6939422 -1.6099033 7.629973 -4.178237 3.092382 -1.1389854 2.5721176 0.0922679 2.8942437 2.0447056 -0.9035202 -0.25129816 -1.4466178 -4.0818024 6.1498756 -3.2877667 -1.9225827 -2.2967856 -0.6378202 -3.1766865 10.667019 -0.1400774 -0.36685264 0.59024423 -4.2127914 1.4917068 -2.040891 -3.6430945 -0.107453026 -1.9764838 2.0736628 -3.1298187 4.2484255 7.7427773 1.2702358 1.9912999 2.2403789 -4.3722796 5.403107 5.180166 1.0561574 3.4077601 -0.32745925 6.509904 0.8081814 6.9353876 1.9784815 3.4259965 -0.27408984 -2.4455547 0.49123344 -12.5011015 -4.361711 1.8412418 -4.6661735 -5.8878407 -0.23617277 -3.89721 2.8034413 -4.1017427 -1.4460973 5.113432 0.033465296 -0.22035298 -0.47485125 1.792561 5.868255 -0.30645028 -0.49245882 -2.0779681 0.8937553 -5.6789937 -5.3275037 0.22825237 3.5678809 -0.49034452 2.0019696 -2.3271806 -1.9241862 -3.6592326 5.025797 4.2885017 2.0797522 0.92859626 1.0959862 6.172756 0.1159672 -10.595417 -2.5094492 -2.227266 -3.7616704 -2.3401484 0.21797562 3.7960467 -1.736304 -1.4266009 0.6077733 2.7726128 1.1798795 1.5112613 0.50643426 3.516246 4.747147 2.1328335 10.630592 0.5326447 4.0124044 -2.717701 -1.6500527 2.2799082 0.7715791 -3.5894153 0.610399 -0.63176143 3.1759477 -6.585737 -1.7605861 -4.514411 2.6276588 -2.969344 4.975965 -0.32367733 6.7189994 -3.4524364 0.2020244 -6.831157 -1.0220656 0.15892544 0.6570788 0.7850427	Adenin-9-yl riburonosate(1-) is the conjugate base of 9-riburonosyladenine arising from deprotonation of the carboxylic acid function. It is a monocarboxylic acid anion and a purine nucleoside. It is a conjugate base of a 9-riburonosyladenine.
10033008	2.6436195 11.583278 -5.3192263 -8.633258 -8.702183 -18.916721 -9.04846 1.220978 5.6039157 5.8287244 11.55565 -7.722242 2.4796107 16.648579 7.0259523 -2.943065 15.710646 1.8679949 -25.547037 5.117395 -0.088721275 -19.53039 -6.6589465 -6.0475645 -3.7857468 -7.1431985 1.7887414 22.308292 -2.4879224 -9.914679 1.5753176 -4.819209 1.4877504 7.8465285 12.120027 3.1054595 0.36270085 9.067282 2.3167453 -5.906579 -1.795376 10.860084 5.6779456 -19.315128 -0.047087893 -10.843736 6.726889 -2.3297691 2.4849417 13.595675 15.589137 -4.1079144 7.3608046 8.412988 2.1800547 6.0103273 -11.8453045 -3.977593 -5.5897436 -1.8564857 0.8806503 -4.8348665 -5.760864 13.080713 -7.209662 3.0594282 9.349943 5.260912 1.2812426 8.3189535 2.3525624 3.3526444 -10.983514 1.7095606 -0.4242344 -7.9787974 -19.529022 20.404951 13.283672 17.280052 -6.7861657 -5.840668 -1.8921429 8.411978 2.192321 -7.8256335 3.9181542 -8.501949 23.11594 -9.150123 -1.4868768 -5.8419113 -3.4966798 2.7906063 -3.5096903 5.297521 8.62661 3.4783764 -4.643758 -4.2806406 5.6116533 -18.21204 -18.418095 -4.9133296 8.106505 5.9628344 -3.7606416 -13.515441 -0.8151708 4.6563764 -7.6046104 -2.8957887 -5.3330164 -4.038247 18.385353 -8.207418 2.510204 0.65223503 8.622149 15.317007 4.316183 0.9237417 -5.3862987 -3.6360433 14.248426 -20.894072 18.524511 11.935037 -5.160736 14.539223 8.869138 3.8962328 -21.777998 9.434646 27.8631 10.611188 -0.59693104 0.76575375 16.634308 21.900208 -7.5622234 -3.7036111 -8.311366 7.824706 15.235882 -20.689392 -8.230581 5.7337255 -15.04828 -1.1104088 7.5145297 -2.113703 -29.37901 8.549989 -0.073553845 -1.313681 14.545729 7.7427206 7.1481843 -14.8395405 -13.837699 5.836933 -3.1274238 -11.185296 4.273359 -4.9498606 26.475155 14.65996 -16.99931 -6.3410325 3.799559 16.001333 8.336568 4.0549955 -6.276567 -5.709311 9.797421 11.427526 -8.067399 3.5257454 4.021875 -3.2408724 -22.080957 -5.497625 1.7722044 -4.771869 -15.038818 10.525988 0.037171558 2.8645153 8.966288 8.703162 5.3982687 0.030739708 -2.3510764 -4.587271 17.760489 -2.1799634 -0.4529699 4.2844596 -0.8113901 -14.622201 4.2653785 14.882924 1.7920673 2.2175148 4.734509 -2.1554084 10.832436 6.140987 -1.6839393 6.713688 0.16555172 -10.201392 5.115591 6.251078 -0.9323336 2.5400176 4.612722 2.4911044 3.0324175 -8.393506 -9.088606 4.613002 -10.99039 -3.8573194 5.1900096 0.52809155 5.440085 -1.4196846 11.759548 12.824665 5.6432385 -6.395888 -2.7278726 3.8894494 0.29867262 -1.2123231 -6.6152415 -12.420193 -2.4691978 -3.8068788 -12.153669 0.42497447 1.5858426 -7.8308973 4.233579 1.9621019 -3.418359 -5.6887355 5.591661 9.353475 -1.8553877 1.3350282 -2.5400925 0.768021 4.5750127 -10.089657 3.582214 -3.4832146 -3.6768844 -10.767519 -7.509843 0.11665426 -11.499212 1.4093544 -0.4122222 3.1720858 4.9930964 0.6185051 5.276292 -7.4482284 1.4378299 23.026 12.605583 -1.1219035 2.1897845 5.1139193 1.351508 -1.7434895 -24.501894 -9.091018 -9.014812 11.554821 7.7874074 -11.837202 0.8349508 -3.354528 18.00521 6.010811 6.9170804 0.6129029 20.993526 -1.422481 -0.46084106 -21.484955 6.4197507 -5.533801 6.7722845 13.967804	Phomoxanthone A is a member of the class of xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has a role as a metabolite, an antineoplastic agent, an antitubercular agent and an antimalarial. It is a member of xanthones, a biaryl, a member of phenols and an acetate ester.
44260137	7.2282796 10.78916 4.720431 -15.685094 8.891354 -11.956585 -5.520966 13.03433 -12.383704 7.850146 16.05832 -18.016422 3.166384 -2.2204769 -1.920125 -10.463848 -5.1146693 11.839031 -24.593567 -0.020316035 -13.150233 -11.899751 -1.721807 -26.73178 -9.508717 19.056278 0.9615286 20.077402 -13.391806 -14.141062 2.1772442 -11.860576 -2.771001 12.713383 17.087133 14.780887 -10.450294 33.12889 -5.5932403 15.150046 -6.159937 -20.262342 -3.5058796 -5.2303615 -23.762451 1.3294677 -2.1603062 4.758409 -1.365091 10.773018 18.126564 6.355609 15.439075 9.748909 13.807426 -17.737 3.5225763 -2.0891118 -0.61195767 -10.061082 -2.5014498 -24.402027 5.7152014 26.885984 13.089379 2.514235 -0.40745616 -4.48687 7.9653 -7.4053555 -1.0514393 -2.9712474 -11.511956 13.76981 -3.388125 4.0508986 -6.8036923 11.903963 2.9854007 5.577899 -15.10794 -3.5598052 1.0762717 15.148664 3.168363 -1.5631456 9.944414 7.353376 27.84683 -11.40656 3.162366 13.825402 14.255414 -4.617785 -1.091161 0.39213234 6.1907315 0.006319171 12.440296 18.312445 13.375255 11.9177065 -9.517353 -1.0867951 -20.960999 9.883898 3.3876426 0.8940563 10.662465 23.152657 -14.624877 10.1189165 -20.569439 -3.9713945 7.411565 2.4723818 -5.346811 8.654631 13.532429 21.008558 28.331917 7.4619403 -17.858612 0.9636652 10.315794 -38.994587 20.05568 27.393047 2.4638805 16.792154 25.336983 -16.027534 -9.786892 9.65321 15.550598 -4.8621225 12.078209 4.967254 31.192202 -1.0906107 -14.025201 3.7220461 2.6989722 11.488446 27.240183 -33.429844 -8.751316 27.147558 -20.204348 1.9788674 9.14118 -0.55014205 -18.838758 6.2746334 -13.20687 9.725199 10.922993 25.039675 34.014492 -2.1358123 -20.372265 8.643025 -15.164436 -17.241295 20.173536 1.5713334 12.23689 21.911392 -10.453684 16.787832 11.810416 24.15691 -2.1758435 1.9496658 -5.8591666 -2.1808412 35.6131 11.806721 -25.848713 -30.223541 2.4407961 5.251431 -11.928904 -1.5906502 17.068062 10.737983 -6.6601324 1.5631125 10.956043 19.69432 9.078046 30.43228 -6.594776 -3.8073692 -1.0244753 2.9260972 1.1787086 15.080438 10.554352 3.2986624 -15.702505 -3.5149996 7.661913 6.6757355 7.229415 -14.475798 1.3038507 -0.64857817 3.0792031 2.2219777 -9.646483 -3.0428832 10.152782 -19.345 -2.3907924 0.29939806 -13.946562 -0.44958466 21.225916 -8.021617 -7.8514376 13.149321 -11.12465 8.073732 -38.56687 1.5695099 -12.986853 -1.085346 -12.055788 16.967075 1.509614 6.158915 -12.347194 -11.051937 4.1578727 -0.41785932 24.636988 -0.0722865 -11.600422 1.6009383 -1.6559424 -6.478255 8.915099 -8.556037 10.271177 8.598763 3.8933227 -5.6064 -7.464969 17.32646 11.194512 1.4868946 0.7174282 5.4187226 2.9344597 -6.562427 12.877181 -16.060808 -15.725154 -11.114523 6.390275 -12.457605 -2.4209874 -11.905836 16.857483 -0.5914216 3.4055073 -14.427476 17.708447 -7.85537 -12.442514 -7.205763 5.173874 3.6350982 4.63149 25.54658 -8.221784 -10.633978 16.186682 -9.765289 -8.318843 -3.7747393 -8.965718 -3.0250506 20.295755 8.587036 5.018839 -1.7739632 13.556616 11.175473 20.139803 7.0868 13.362626 -3.3781173 10.2989025 -16.054256 6.5646186 4.170239 10.332553 11.75829	N-pentacosanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of sphingosine. It is a sphingomyelin d18:1 and a sphingomyelin 43:1. It derives from a pentacosanoic acid.
66414	2.680882 3.7413962 -1.1284432 -1.6504875 -1.8848575 -5.5879273 -5.669062 -1.6647432 1.4327378 4.502502 7.4767904 -6.685957 -0.8700838 12.301901 4.398968 1.8743416 8.651799 -0.8455901 -8.6135845 6.9477997 -4.5578747 -5.1710443 -3.769003 -3.3088388 -4.838724 2.2758582 -0.4339223 13.034594 -0.041853048 -2.6567829 2.5981495 1.3816489 1.9891571 5.4593244 6.470701 -0.10343796 -0.48754632 3.835269 -1.8362545 -1.6101435 -5.363628 2.298157 5.9619617 -3.0976295 2.7680857 -4.7824893 5.2934465 -4.3595324 -0.1354268 5.721648 4.5862203 -3.6819963 3.892485 -0.058563113 1.3686064 5.955271 -2.3432102 3.7178147 -2.3374085 -0.11710438 0.839364 -4.5216255 -3.9549453 6.9896426 -1.2636127 -3.8694313 1.2032394 3.1987166 1.2954133 -1.0015209 -1.9514965 1.9957316 -1.4467719 0.024277285 2.6195252 -5.8266244 -5.200214 9.929448 6.2302074 5.2376995 -1.5119615 -3.102186 -1.6106637 4.3551197 2.7975445 -5.9655137 1.8752623 -4.948169 11.8646345 -4.4364786 2.4665856 -4.23963 -2.5998828 1.3887668 -0.05094026 3.3453395 -0.42768395 0.9708909 -3.4519358 -1.1447716 1.6482643 -9.438555 -8.470187 -0.048627585 6.4505186 3.5911283 -5.3877935 -7.5923247 -2.8724945 5.1346135 -5.9497495 0.7223007 4.048217 -0.34865022 7.886996 -6.1473036 0.45689565 -0.37903592 4.0548973 6.2518287 3.5618665 2.2143803 -3.5802958 -2.1103904 8.164883 -9.715517 7.950513 4.1309175 -5.6967854 5.7794375 1.7502158 1.7872301 -9.619262 1.0623012 9.152015 5.056305 3.6830752 1.3447726 5.549421 7.0794935 -6.5070453 -0.08825064 0.17966467 3.4605796 2.603458 -4.524033 -4.581972 2.854504 -4.9373283 2.5281198 0.6545696 -1.8728374 -7.90419 2.6659536 1.8296534 0.9109473 6.284042 1.6874875 3.75313 -5.3464026 -6.5248966 0.80499464 -5.2855606 -2.7952328 -3.9656656 -3.2408683 8.623702 2.8657756 -2.6481788 -3.1741004 -1.2842165 1.9558396 3.3239937 -0.4370989 -1.0500965 -2.2241821 -0.38254315 6.010869 -3.1407275 3.804921 0.39389056 3.2448413 -7.2020683 -1.7604724 5.403824 -2.1787448 -2.168285 -0.14656913 1.0137976 3.1366837 5.1746063 2.1595497 4.019557 -3.5833895 -1.2024806 1.5717852 4.4746656 -2.0077233 1.5353318 2.112492 5.5517087 -1.3380398 4.818918 4.419424 3.6066954 3.4972954 -0.07815531 -0.08436096 1.405761 5.0745234 -1.1793647 1.5964873 -3.129798 -4.039093 3.031696 2.57071 0.15327296 -0.9918169 -1.1471483 -0.60574573 5.970879 -7.445598 -4.084552 -0.008668244 -0.2498943 -5.7769003 0.54505455 -1.440037 -0.06684543 0.88239366 0.91150105 2.4511414 4.214317 -1.0047525 -0.5766486 3.0195785 0.77292097 2.0742953 -0.7975427 -4.676719 -4.136144 -4.758262 -4.517235 1.7057304 -3.3039615 -1.1442074 1.5824504 3.1559916 -1.8294885 -3.1083088 0.9104765 3.7580063 1.2602789 3.2179759 -1.37982 4.6951666 3.762634 -5.406823 0.837707 -0.5770123 -5.2051177 -0.6053593 -4.347034 0.9938383 -7.5133567 -3.5808535 -0.40899765 -1.2692083 3.3533213 2.1924255 -0.5295499 -3.0166204 -2.5096269 7.8011446 8.850299 -3.189795 0.4169196 0.25823578 -0.9141863 -4.8397284 -9.470125 -6.2381535 -2.3784852 2.9510224 2.5014987 -7.374912 -5.4746914 -2.2005327 8.49306 2.7698665 -0.12224227 -1.2088692 10.28237 -0.6522823 -0.22012925 -7.6835933 1.4247241 -3.9435794 1.914646 6.0737596	2-methoxy-17beta-estradiol is a 17beta-hydroxy steroid, being 17beta-estradiol methoxylated at C-2. It has a role as an antineoplastic agent, an antimitotic, a metabolite, a human metabolite, a mouse metabolite and an angiogenesis modulating agent. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from a 17beta-estradiol.
91722674	2.0979145 2.9459672 -2.3160841 -1.2217616 -1.3374205 -1.7082304 -4.558999 1.6064162 -1.2308539 3.67064 4.817928 -3.9512396 0.6046118 7.3756237 3.8084493 -1.6995674 4.378986 -0.027757168 -4.7530003 1.4798083 -1.6317179 -4.3545527 -1.268237 -0.87594026 0.08865249 0.7955693 -0.62761307 5.919572 -0.64116967 -5.073062 0.15084608 -0.50426567 0.55452454 2.9249108 1.6933136 2.1945522 0.8672233 1.7671633 -1.341845 -1.5094343 -0.73725104 2.8615794 6.2377033 -5.1369467 -0.7201388 -0.8276701 3.4079013 -1.8819269 0.12584822 1.2826663 4.1597977 -2.7690213 3.0668988 1.5990131 -1.8466694 1.7547201 -1.1544285 -1.4744066 -2.3493638 -0.059577733 3.1585727 -0.8576225 -2.00198 2.5536766 -1.9858944 -0.70769775 -0.4900561 2.8554049 -1.6255233 -0.27333733 -1.3528181 0.67108214 -3.0477364 -1.3256403 0.9290466 -1.3609824 -0.16650537 3.0231721 4.0368853 3.3344707 2.0392237 -1.3050554 0.74233794 2.3256829 -0.5216794 -1.8227994 0.74494195 -3.675139 3.6876657 -1.7783437 0.6226435 -2.2592833 -0.14250983 -0.073647276 1.6498762 3.4523566 -0.5240683 2.0176969 -4.8832254 -1.1340963 -2.4789195 -5.8580303 -2.4609942 0.09033041 2.8875716 1.4723095 -0.3340274 -4.845105 0.27265483 1.4590075 -2.664118 0.043889225 -1.9534992 -2.5148017 4.0113983 -2.0189352 2.954168 -0.16703703 0.9628088 3.9185312 1.2452573 0.28066415 -1.2583313 -0.3129806 5.3183284 -5.215024 3.3083205 0.9388324 -0.09040043 3.011902 2.27288 1.1704334 -4.922568 -0.14870209 3.7140768 2.8694284 -0.5378008 -0.25886825 1.7627939 5.1154046 -1.7050511 -0.25741476 -0.8658947 1.4305807 3.5272956 -4.0902224 -2.832724 0.5473112 -2.7574968 0.077462405 1.6418146 -3.7026646 -7.110416 1.0301259 -0.12822965 -1.4467995 0.6606394 1.192321 0.8808908 -4.156931 0.29742822 0.29923502 -2.7079215 -1.6970453 0.7201249 0.14529328 3.8652089 3.0144277 -3.5981784 -2.294933 0.3784383 1.7668396 2.3444352 0.22413936 0.81295204 -2.2301748 0.3084799 1.4058697 -2.086841 1.1861326 2.440504 1.3142905 -3.4080825 -1.7446828 2.016644 -0.53673875 -6.785866 3.4748826 -1.5072467 0.9419191 4.162933 0.017861798 -0.73006487 -2.2730992 -0.64596474 -1.8559427 2.4041653 -1.1095355 0.38753167 0.43301174 2.1173878 -3.7611394 1.2198089 2.2482836 0.055272587 2.0692112 1.8416017 -2.128115 3.8109937 1.8936735 -1.3559381 4.921964 0.19247411 -0.13410155 2.6418736 -0.8010516 -1.0212302 1.9105376 0.11247614 -2.2137513 3.3190222 -5.4676857 -3.6501443 -2.2363856 -2.4625483 -1.4045765 3.6432743 -0.828347 2.01352 -0.49211848 1.8484929 6.1880026 1.5732723 -3.4284058 -0.4930133 -0.252403 -0.9571303 -0.47177455 0.016156517 -4.0592623 -0.56823444 -1.9693927 -3.1073387 0.78201884 -3.6692617 -1.6469835 1.455825 1.8664768 -3.474231 -0.45962185 0.013426945 3.393591 2.0324934 -0.7348091 -0.5651294 1.4703836 2.8253143 -1.0942724 0.61521316 -3.7795112 -2.6972222 -0.107849896 -5.0236716 2.0692813 -4.668908 -0.93092453 0.024025738 -1.0692507 0.3625113 1.3858709 2.2681835 -1.1359787 -0.93950343 5.117516 3.6575015 -3.5367768 2.1519296 5.0208516 -0.08912757 -1.5611864 -5.1448708 -3.0163507 -2.171518 3.7928264 1.6019431 -1.4203489 -0.8617612 1.3706932 3.24708 1.3184185 1.0225247 1.4496871 5.3770123 -0.6952275 -1.4466269 -4.058196 1.7838492 0.039690614 -0.4140994 3.157205	1,1,5-trimethyl-1,2-dihydronaphthalene is an ortho-fused bicyclic hydrocarbon that is 1,2-dihydronaphthalene substituted by methyl groups at positions 1, 1 and 5 respectively. It has a role as a metabolite. It is an ortho-fused bicyclic hydrocarbon and a member of dihydronaphthalenes. It derives from a hydride of a 1,2-dihydronaphthalene.
5312435	2.029145 3.208792 0.82901424 -5.283212 0.5292609 -3.144238 -2.3297524 4.0786734 -4.9909654 3.6533222 4.5370784 -6.1354256 2.0919259 -1.6279365 -0.8259516 -3.653309 0.8241212 4.5243483 -7.3549643 -0.18217887 -2.7776046 -2.4577942 0.4979397 -9.952884 -2.0299172 5.499555 0.6982272 7.4400897 -4.663645 -4.903145 0.10338116 -3.7271318 -0.33616295 5.169775 6.1705313 5.281579 -3.1682134 10.314168 -1.2242855 5.9290924 -1.1333246 -6.556461 -0.41073936 -1.7057703 -8.022876 1.1300806 -1.5723602 2.305858 -0.9164577 4.4102063 5.1347203 3.320088 5.0860443 5.290023 2.5961664 -5.4292464 0.43744424 -1.006787 1.0528636 -3.1071074 -0.6463487 -8.372139 0.38985172 10.164721 3.9998672 0.6220991 -0.16759202 -1.086175 3.3410814 -3.0613844 1.1767527 -1.2946974 -3.7581549 3.5858035 -1.346168 0.41469657 -1.0176265 4.958613 2.014728 0.8789433 -4.619825 -1.2365754 0.797221 6.5340385 1.3785203 -0.5188187 0.9346213 1.8228534 8.812132 -5.4101562 1.8372008 5.081512 5.536754 -1.0081412 0.21557556 -1.019338 0.67562556 -0.18851182 3.705218 4.7983637 3.4760752 2.7573037 -4.402755 -0.84667957 -6.664991 4.820914 0.577716 0.9369872 3.2671134 6.540962 -3.5790164 4.1283827 -7.3417997 -2.360153 -0.38977352 -0.3299429 -1.6708207 4.060666 4.47705 7.8857875 9.077993 2.5711458 -2.7775304 -0.3306204 3.563512 -11.986785 5.379512 8.672829 -0.5906924 5.516609 8.816126 -5.8161635 -3.2581344 2.5024197 5.5368743 -2.4648058 3.3505201 2.045084 11.078787 0.82553524 -4.945325 1.2080626 0.68148434 4.04701 7.9478436 -12.493221 -4.5283604 7.9559646 -6.927592 0.86538357 1.0405556 -1.0656768 -6.8156395 2.561475 -3.3142736 2.467627 3.964729 7.8357577 11.813795 -1.1336412 -9.09974 2.7531188 -3.6659906 -5.419572 6.0057554 0.34740445 4.1558785 7.896469 -3.8429978 5.5299473 2.9838016 6.3511405 -0.49586555 1.6790266 -1.7745368 0.16214544 10.52406 3.6678069 -8.753774 -8.506064 1.2609657 0.8765481 -3.8757107 1.2031902 6.366466 3.8255403 -2.68579 -0.09663771 3.7786167 6.8021135 2.0267415 9.926427 -1.6233454 -1.1310253 -0.009197343 2.1577022 2.4370377 5.1524477 4.7050104 1.333282 -4.801074 0.12635024 2.4275317 2.5254748 0.7205235 -5.8733573 0.953681 -0.5769069 1.0206343 0.21597862 -3.4167402 0.9227996 4.4996967 -8.123441 2.4968817 -2.554945 -4.7176204 -3.0118287 6.942562 -3.1084006 -3.059037 6.153728 -4.9068947 4.5065804 -14.09517 2.466554 -4.356106 0.5564082 -4.946769 5.2086244 0.977462 1.1825496 -3.7012112 -3.6746142 0.6537059 0.6661207 8.649037 -0.49295068 -4.1368456 -0.8276902 -1.6044658 -2.0855227 1.9611897 -1.1956416 1.5838668 2.265105 1.5836219 -1.4632623 -3.8976629 6.72647 5.822639 -1.0096194 -1.6645905 1.9082174 1.6820962 -2.9606814 6.33497 -5.127526 -5.8371053 -4.2724886 1.7505836 -4.91531 -1.8458717 -3.0727954 3.214731 0.7305027 1.9901361 -5.3366246 6.0799603 -2.5988965 -4.4322743 -2.7982037 1.612061 2.587284 -0.5623759 8.919698 -3.1013656 -1.9886256 5.0564437 -4.0680366 -5.4121475 1.0785002 -1.7208337 -1.8916532 6.313921 3.6479924 1.2319931 -1.6246804 5.677096 5.2859287 6.5368247 1.3339885 4.4894443 -0.41715863 2.6838534 -4.58095 4.391796 0.07852393 3.2403789 3.8967893	(10Z)-heptadecenoic acid is the cis-isomer of 10-heptadecenoic acid. It has a role as a plant metabolite. It is a conjugate acid of a (10Z)-heptadecenoate.
122391306	4.2020087 6.6989684 1.0738587 -6.42828 -0.7577198 -7.3341684 -3.986754 3.5803785 -7.9159026 6.089299 9.537505 -8.216773 3.8068066 2.114689 1.3887961 -4.7465863 3.5035863 5.0767517 -11.795492 3.2433054 -3.7583601 -3.7495997 -0.9198546 -10.917439 -4.646183 6.329043 3.49816 12.163714 -6.2953925 -6.301801 -1.4719173 -4.476747 -2.4117527 6.132971 10.878466 7.615757 -1.8893464 9.43928 -0.56884664 6.3133006 0.054739833 -7.5478554 -0.54547787 -1.2379081 -9.091648 2.1855693 -1.4489815 1.713447 -2.205868 3.5880172 6.715394 5.0043955 5.35089 5.9460726 2.3863885 -5.103171 -1.0937881 0.38335842 1.8470383 -4.6198363 0.06581588 -9.568684 -0.39146495 11.3010845 3.393952 -0.041724436 1.3198543 -0.023002684 5.071286 -7.6372795 4.651646 -0.9127361 -5.82104 3.3592033 -1.5609541 1.3773283 -4.8395157 7.6351633 2.3977332 3.5400627 -5.1362796 -1.1371057 1.2742867 9.866906 2.0330586 -1.7018895 -1.4949464 0.88438475 10.227485 -5.929146 2.9616368 4.233246 7.081381 -1.6115518 -0.98541594 -0.005083218 -0.4041499 -0.37975746 1.9485631 4.0359106 4.3166785 2.1019664 -5.923189 -2.205431 -6.8638535 6.4505973 -1.7550262 1.169155 4.1737556 8.3229685 -6.0141807 1.7843796 -10.466209 -4.0999827 -0.9200909 0.7712108 -5.185591 5.9329805 5.668744 9.852884 12.747178 1.6503932 -0.09431656 0.70306927 6.6775255 -16.947046 8.394059 11.350659 -3.7091234 7.494905 9.8571 -6.324712 -4.1188364 2.7351308 7.3846703 -5.080155 2.60718 2.0258803 13.0844345 2.4122636 -4.819155 1.0758045 3.513065 5.568227 9.670305 -14.641514 -5.1909494 8.668102 -6.8316245 -0.22775802 0.0058093946 -1.6290951 -8.784286 3.0090327 -2.0024447 1.8298749 1.6394402 9.810203 14.301534 -1.3748087 -10.972357 5.687033 -1.90394 -6.0260034 7.624873 0.41375875 4.8863263 9.963374 -4.031114 5.605397 1.2484071 9.312796 -1.6834478 3.0412161 -2.5395095 2.0023563 14.125913 4.5002303 -8.687281 -7.966385 2.4896624 1.464268 -7.1108885 -0.097525224 7.2018824 4.5889134 -5.161196 -1.3810217 4.6689444 7.555703 3.928892 11.995634 0.66178674 -3.152904 1.7519016 5.484702 6.136113 4.6114545 6.701888 1.4266539 -2.3116658 1.4473755 2.6254067 1.283833 3.4291801 -5.658893 1.1269802 -3.8938074 3.1256309 -1.567625 -2.9648113 2.147135 5.5803466 -9.634214 3.591422 -3.367591 -2.2881117 -5.5206265 7.3615093 -3.8525424 -3.2366302 8.359934 -5.111021 4.8741965 -15.788035 3.318418 -7.388213 1.050728 -4.91014 6.5865827 3.9654408 2.156087 -1.893143 -5.0234246 2.5216718 -1.0125681 9.20379 -2.904808 -7.296773 -5.785432 -2.6723714 -1.9965029 1.5404403 -3.1328266 0.89674366 4.4522924 -1.0674863 -1.6854197 -4.567724 8.372439 7.978372 1.3095685 -1.5221045 2.185875 2.9043798 -4.5360646 8.889631 -2.9754686 -8.305239 -4.5194664 3.905626 -6.4987926 -2.477864 -3.4836574 3.6859858 2.4343553 6.9874673 -4.386655 7.898049 -3.2717276 -5.568751 -2.5023968 1.4657052 2.9133906 -0.14069055 11.513066 -1.8039678 0.7347183 6.054783 -5.096515 -7.497824 4.302805 -3.499088 0.2739064 8.054506 5.4803314 0.86502814 -2.3826244 7.904468 5.9854665 6.735747 2.0344641 5.3134212 -1.1646006 2.1596708 -3.5956147 2.7024972 1.2696929 4.4200454 3.48368	(8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoic acid is a hydroperoxyicosatrienoic acid that is (9E,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 8R. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoate.
122164830	-2.8479025 1.6786338 -0.7074251 -2.5961547 0.7368648 -6.832422 -3.223606 1.4123857 -0.4718625 1.3434842 6.3802433 -4.550265 0.13543642 5.055537 4.493233 -3.3687794 0.5324879 -1.2147099 -8.380579 5.2938957 -4.205665 -3.6985118 -0.33853248 -4.892203 -0.5235862 -1.9922891 0.5932765 5.439455 -3.8255746 -2.4035127 -0.45150533 -1.7335931 1.4415594 4.160637 0.32687023 4.099337 -0.44891587 3.748583 0.33873576 -1.025126 -0.5709008 2.809275 0.5014354 -1.7049427 -0.41799572 -2.800273 5.215411 -3.3835702 -1.0978144 5.1945662 5.2843556 -0.12288191 4.3888707 3.8978562 0.02704098 1.076536 -2.8164961 -0.6779933 -3.5335088 -1.8025407 0.26119697 -0.05848457 -1.6311622 0.74148023 -3.124137 1.2321674 1.9494193 -0.24402806 0.95436746 1.7208899 2.3235664 -0.32388481 -2.2477689 1.064092 -3.6642103 -1.9162297 -7.0568523 5.6550074 5.333172 6.106984 -0.7592073 -3.9275804 -1.8290663 0.9984011 1.0222629 -2.1451566 -3.0052218 -0.39357853 6.5041904 -0.41377187 -2.1002712 -2.1437228 -1.6801052 2.9927008 1.2974067 1.0894585 5.366666 -1.6810967 -2.5487688 0.93380284 -1.6087861 -2.0942314 -5.2025304 -0.91626644 0.62269115 0.8087448 -1.6032103 -6.687472 1.5710037 2.7451665 -6.6708994 -1.7554536 -2.5880296 -1.1590719 4.1589813 -1.2598109 2.2469087 2.0970733 -0.07790188 5.540624 3.963448 -0.9991847 -2.7511265 -3.2162476 5.9574738 -5.567587 6.9812407 2.7049162 -1.73211 2.085008 2.964386 0.017575828 -5.052424 3.9610486 3.9656544 2.1733034 0.867642 -2.9888391 4.055066 4.9797873 -3.344094 -1.0535427 -2.0179863 1.0419474 8.362951 -5.289067 -2.0564005 2.6311853 -2.6360557 0.5106575 4.989428 -2.633109 -4.785998 0.04497552 0.4534307 1.1710879 3.5173306 -0.5670227 2.951978 -3.2673168 -4.188468 -0.17074376 -4.2206006 0.27422667 4.837685 -3.583898 5.7742186 3.5450962 -5.0912833 -1.99864 3.269038 2.1029222 4.345673 -0.7833056 1.580014 -1.8258703 5.6281266 4.9720592 -3.2162092 -1.394686 2.6929674 2.9622233 -3.7732017 0.40638912 2.1136866 0.7583121 -3.7160776 2.4647787 0.17440861 1.3679035 3.9200907 0.5952799 2.3710647 0.30869243 -2.8155777 -2.4494793 3.3320775 -0.47942978 -0.036495686 -1.1337794 -1.3841239 -6.2345114 3.5744872 4.0179267 0.23694535 1.6231104 -0.8245187 0.73142076 3.1936438 4.319737 -3.3864822 2.4604025 -0.9294379 0.5190739 3.166347 1.1352955 -1.7950375 0.6900816 -0.9338418 -0.6048286 1.0370082 -2.3701255 -6.3354435 0.36868995 -3.2469537 -1.1143284 4.3726926 0.8925819 0.75331336 -0.4942717 0.1091346 7.550658 -0.21954194 -2.188454 -0.6272923 0.89602375 0.17573252 -0.117047966 -2.466423 -1.3339449 1.9119725 -1.479229 -0.6981731 -1.79464 -0.2902194 -0.3718337 4.4626107 -1.5197613 -2.7200434 0.8076178 -0.45434374 3.917149 4.570472 -0.3222078 -4.927527 -0.70548725 1.5976743 -3.5674176 1.6239047 -2.9773624 -0.29915994 -3.7587483 -1.183464 2.2118852 -3.057164 -1.2405409 -1.827673 3.7040472 0.9294727 2.7622075 1.5765048 -2.9000564 1.8194864 7.894191 7.8469195 -2.7186384 2.5833871 1.9298611 3.884391 -0.33629277 -7.1884785 -3.854093 -4.4179416 5.0813804 6.6748157 -3.9313061 4.803467 -0.7979331 5.4856896 -0.20969486 5.431338 -1.0947167 6.5839787 -2.7722247 1.0465316 -4.07121 -1.2024865 -0.07498557 3.2929356 3.538662	2-methoxyacetaminophen sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of 2-methoxyacetaminophen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a 2-methoxyacetaminophen sulfate.
456194	0.15085894 13.523271 -0.060304493 3.8373973 4.301376 -27.27015 -2.788072 -0.27690077 13.470841 6.6007867 -3.0698636 -9.091165 -15.633734 9.389186 3.5570962 -1.5643358 6.9178953 -10.517943 -36.648636 17.163963 -8.491978 -20.112696 -16.463316 -6.0245943 -13.565681 8.141898 -1.0951513 8.395292 1.8681599 -6.7003493 3.7819278 -0.6982944 5.8402476 15.518732 26.607162 -4.9754825 -12.18665 14.413704 0.35846856 -0.9720732 -17.287785 5.084892 -1.638746 3.8294494 -6.7822204 -1.0974602 -4.2696266 9.24651 -2.9632142 28.258337 6.763449 -6.3957624 12.243482 0.7367571 18.464254 1.5227649 -5.580102 11.598099 -7.8294635 -6.588014 3.1773293 -8.919144 3.3147347 11.864168 -9.624284 -1.4367052 5.174962 9.677218 -3.9447358 -7.9703226 1.3579206 9.856468 -15.923261 4.258541 1.2369403 -9.505553 -21.351166 18.340374 1.2379563 7.224224 -15.128024 -10.092357 -6.8431516 8.006794 7.1373606 -5.191364 11.651398 2.8569143 13.796989 -6.9132566 -1.8544126 -1.0959634 -4.9112315 4.2838674 -6.0916667 -7.5952644 9.07794 0.5845862 1.3650471 -3.5604656 16.749659 -0.37877902 -17.774618 1.68198 16.719797 4.571428 2.4441295 0.41209137 0.97619355 6.8722982 -9.902345 8.502243 5.414245 -1.4255588 25.004925 -15.419086 -2.5864944 6.199547 15.297218 12.007338 11.829719 3.2283473 -21.967583 -3.0715578 7.198496 -27.035099 25.660706 9.43706 -18.726301 9.520161 4.305805 2.532746 -14.069448 23.75677 32.174618 4.4866176 8.321577 -3.5748334 16.468199 17.321 -8.09872 -1.1635126 5.78517 5.259027 29.308962 -5.1633515 -13.837674 27.754118 -19.793587 4.701962 15.116234 7.9260435 -7.237881 3.1178277 -3.7225983 11.747191 29.467316 13.792502 23.140425 -6.3872547 -23.295181 -1.4282024 -13.365312 0.61547774 6.9867935 -5.385941 40.157417 10.430523 -11.975423 -3.2785072 9.371889 12.799198 11.822057 -6.2857985 -1.7714459 1.2813222 15.199201 14.10909 -4.3443713 -4.4683557 -16.485952 3.8947523 -12.660457 -5.408457 6.0795674 -3.2955713 7.955594 -17.021912 8.9936695 -2.09306 9.05079 6.921452 2.3148746 8.852513 -2.368927 12.749909 -0.49916315 1.6736887 3.5027096 2.4680092 0.23439325 -5.668366 9.40375 15.819196 11.31849 -1.1026626 -4.974628 1.7393162 -1.5780625 10.950152 2.0417414 -1.9352598 -11.170576 -5.4511585 -6.8967595 13.80096 0.09517778 -0.47363725 3.5736933 -9.020659 -3.2399094 -6.9557853 1.9504066 14.386681 -8.225721 -17.174978 -18.859419 -2.9802613 5.8285623 8.041436 -0.646755 4.6942644 4.479448 5.254367 -3.1933944 6.364171 18.896093 -0.5210744 -15.037233 -7.5085793 -5.6726575 -4.3775663 -0.5175558 1.2764783 9.025172 0.96672547 1.2578439 -10.440211 -1.399304 -3.7796512 4.248951 2.9812639 -9.798302 11.398638 10.135198 14.669272 -0.5641096 -26.478575 -5.4035735 5.849005 -10.32927 -6.465665 2.4581106 -3.6909885 6.913507 -8.51598 12.77948 9.387945 13.25241 0.18592471 -1.0990044 2.7489648 1.403126 -3.2547452 21.306602 16.684273 -0.42847002 -11.810248 8.622896 9.2677965 4.8938417 -11.55731 4.480861 -0.29320392 11.852467 -16.10328 -8.50232 -3.7015178 13.412121 2.1482747 5.75445 -12.471218 23.999521 -1.0607173 6.2563324 -21.258173 -0.72974396 -4.9195485 6.565476 4.6784396	Neomycin C is a tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine C. It is a conjugate base of a neomycin C(6+).
65135	-2.1909618 7.153155 -5.185881 -2.3755472 1.6218761 -7.621472 -10.473112 4.056841 -5.9068813 5.1969533 9.575037 -10.943418 0.33798724 12.074449 9.398834 -4.961067 5.4522614 0.46116382 -15.850495 6.9639235 -5.475071 -5.169441 -0.040866368 -8.334677 1.0415988 0.80298054 -4.279184 7.9924026 -1.8544862 -12.214482 -0.21062504 0.2597559 2.0142133 8.254089 4.194827 5.902028 -1.1504321 7.2161546 3.6436443 -2.6577594 -2.3687358 1.5914593 0.7707785 -8.640814 0.5286541 -0.6683322 12.705058 -7.3066196 -0.4939121 4.7583327 11.657096 -2.907431 6.6979065 6.8660693 -0.9014445 0.22017798 -4.210527 -7.5270524 -5.8377795 -0.9667708 -2.9952943 -3.3279312 -2.1957688 4.5319004 -4.975988 4.477302 2.223732 1.3843398 -5.403735 5.4987755 2.6965792 -1.3739053 -3.6957755 0.6129367 -5.394719 -2.797189 -7.106454 8.650239 13.759125 9.667037 1.985811 -3.9978201 -0.017706854 4.3680587 2.0557716 -1.519854 1.1765518 -1.9042388 9.139748 -2.2790415 -1.9967732 -8.910716 -2.8329637 -0.84010416 2.5540438 0.55561244 1.8530256 -2.1056936 -4.6088324 1.3613418 -3.4405427 -8.4381275 -4.8533807 -0.60683954 3.7372894 3.5700653 0.6837932 -5.08659 1.3727515 2.1781251 -8.03981 -1.9731193 -7.0185113 -4.298508 7.336707 -2.324441 1.1600254 2.9437013 1.6822118 10.404058 6.6921244 -3.0992508 -3.599522 -2.3792486 11.7401285 -9.601897 9.905321 9.042394 -2.946979 3.5415514 6.9189897 -1.0792323 -12.665152 3.99255 9.7005205 6.8789725 -3.1479595 -8.733373 3.2189422 8.270592 -4.827657 -1.3347123 -0.13763535 4.0420175 13.008217 -7.175553 -2.3360102 2.5225735 -10.078704 0.8152578 11.234198 -9.709753 -15.965719 4.9788957 -3.0925984 -3.007462 2.8757565 0.16688886 -0.17652386 -9.560931 -0.41490456 -0.48562992 -6.190732 -0.5846629 10.892718 -5.382312 14.108132 9.9170065 -3.9477026 -3.4122646 1.2543924 1.2826265 9.108785 -0.92840964 6.468476 -4.463228 10.10537 0.76203084 -9.06844 2.840216 8.6311455 -1.5922489 -8.612365 -4.8714213 3.6952398 0.419361 -14.27633 7.656341 -1.1295134 -0.05884981 10.740369 -2.0296535 -1.4968616 -0.51211405 -7.359681 -6.6980815 4.031691 -0.66262335 0.1667453 0.14314488 3.9085007 -12.207325 0.9099707 2.3140447 -0.42046994 0.68072474 0.8638468 -4.774144 7.3378086 2.2466476 -5.05336 14.473673 4.9978805 2.805288 10.746328 3.892486 -2.0461743 8.932832 -1.2996836 -3.7028668 2.5800278 -12.27271 -9.550857 -6.3623643 -7.945203 1.3593194 11.181682 -6.052678 5.194456 -5.7333145 5.865455 16.062355 2.6626742 -4.0996537 -3.0489073 2.4398646 -5.358574 1.4357272 1.8445337 -2.3489773 2.6134849 -9.612661 -5.9449935 1.204293 -4.066295 -5.283569 9.699856 0.18740164 -9.756364 2.9329832 3.2418816 7.3814282 11.13642 0.56904376 -4.5352945 -0.689371 7.046338 -5.471063 2.0815365 -13.912522 1.7675467 -3.7460132 -9.0105095 4.6233473 -8.215638 0.10237357 1.0023656 1.3354467 4.214239 8.448274 3.749774 -2.980946 3.3418772 17.38722 16.89766 -8.323307 4.6878734 10.240839 2.282705 -4.442504 -13.301569 -10.389959 -5.0787263 11.901996 5.2565155 -2.4987643 5.8983254 -3.1402326 7.2453694 2.8713212 3.931797 3.2170963 9.27144 -5.2121964 5.245019 -7.9910855 3.2658427 3.4602425 4.0119414 4.861815	Tetramethylrhodamine thiocyanate cation is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.
10002166	-4.0231977 4.521365 -2.8580685 -2.1605418 -2.808849 -6.7918115 -9.469218 -2.1171575 -0.50713414 1.6942172 10.701105 -10.796513 1.201904 20.659481 8.827783 -1.4420706 7.7759786 0.6429597 -15.889536 9.584308 -1.7151628 -3.8655875 3.1871018 -6.556657 -1.9919275 -0.14282764 -3.546948 13.645384 -2.157705 -3.6726248 3.6859179 -0.38679108 5.8189864 7.9641604 2.715291 5.2485237 -0.29401317 3.2620537 1.3616174 -5.0137467 0.3208629 5.5844736 -1.8194554 -11.395398 5.4384623 -9.196137 10.4115305 -8.742601 4.9311523 6.5211077 7.424007 -6.399371 5.0505433 5.4240093 0.12458823 3.1391823 -5.057339 -5.8413444 -6.5940824 -2.467959 -4.672048 -1.6662039 -5.644213 6.9238296 -1.1527729 -5.189539 0.29759228 3.417883 -1.2028844 4.5663085 2.2933545 0.6058362 -2.716769 -0.6626229 -2.003185 -3.2548568 -10.757736 14.8899145 12.249394 13.342174 -0.7462023 -5.086162 0.09434223 1.938129 1.8738095 -1.9784381 -3.4813933 -8.347097 14.418788 -5.3837104 -5.5922995 -5.5464373 1.267069 -0.6950585 4.6902866 5.5489235 2.5554795 2.2647183 -1.6039819 -0.78983927 -0.56119895 -13.677509 -8.230447 -2.9187164 5.013253 4.1989594 0.74206847 -11.465842 2.2635942 2.5708776 -4.369068 -2.2947202 -6.319242 -3.3425515 10.394539 -4.700621 3.8607166 0.15140791 2.668271 5.764936 6.317911 0.5975352 -3.36584 -0.31826693 10.911345 -12.566193 10.6081705 4.6523657 -6.7874303 4.4163375 5.1163692 1.633792 -13.11796 1.9082012 12.891111 6.5635085 -1.0877159 -1.2040479 4.7640166 12.690411 -7.5788484 -2.5621939 -6.859422 2.712711 9.882524 -9.65618 -4.2021112 1.0423018 -7.9863133 4.83578 8.317954 -3.833351 -19.931656 5.065064 -2.727949 3.1194575 7.75875 0.6668376 1.6470925 -11.75886 -7.1922526 0.40802443 -4.1702456 -2.3449743 10.715797 -5.6907334 11.185075 9.643388 -4.1145654 -3.2039335 1.7357649 2.2869756 5.8413906 -1.6375967 3.7952125 -3.3629937 3.8437977 5.545226 -4.624963 2.1117003 6.752388 0.096206404 -6.800889 -5.1553655 4.6842875 -5.1487947 -10.063762 6.3606834 0.75163853 3.3204982 2.6813366 -1.7293799 1.7355423 -1.819814 -5.182547 -2.1332753 2.2884927 -6.8649797 1.1683009 -0.49008852 6.2313504 -6.187505 3.8357935 4.246948 0.23756038 2.8576577 -3.4015286 -2.1358979 6.0262585 4.402915 -2.735475 9.234574 0.9460872 -0.58815515 6.1268196 2.2694032 0.80551994 8.187429 -0.43125224 -1.4340761 6.2407994 -12.168312 -6.2292347 -1.1162987 -8.564921 -3.7801008 9.982743 -5.3231473 2.103858 -6.4623237 5.3347363 14.09819 2.4183173 -6.5893564 -1.3317199 1.7482687 -3.0020976 1.2840258 0.9646609 -2.5296552 0.32942104 -6.1717114 -4.624326 -0.6114005 -0.7380709 -3.0571156 5.9969435 0.45280635 -3.1056046 -1.0035813 -1.0790032 6.0612555 9.333872 -0.5128095 -3.3092663 -1.2331505 2.1761026 -5.889292 2.2609935 -8.464903 -2.9729736 -5.910839 -8.835735 6.2493744 -8.7209835 1.3352202 -3.5926013 0.39839384 -0.49994746 6.7429924 2.3057425 -5.4758177 2.1342614 11.124622 12.439319 -7.6432 6.005667 7.216367 3.9828577 -3.0111976 -14.4242325 -9.084866 -10.502884 10.179994 7.8741837 -6.987 5.807643 0.39722204 8.958573 -0.9941567 0.04570011 1.7805152 11.393494 -6.0620756 2.8563242 -5.999788 -0.028601713 -0.74145913 1.5574824 9.4132395	Ancistrotanzanine B is an isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 4,5-dimethoxy-7-methylnaphthalen-1-yl group at position 5. It is isolated from the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. It has a role as a metabolite, an antileishmanial agent, an antiplasmodial drug and a trypanocidal drug. It is an aromatic ether, an isoquinoline alkaloid, a methoxynaphthalene, a member of methylnaphthalenes, a biaryl and a member of isoquinolines.
67126	-1.8501333 3.4885437 -4.0725093 1.4952012 -2.1293192 -0.20677441 -0.21791495 0.18096592 1.9300259 -1.559732 -1.5471901 -1.7456132 0.8493708 3.699817 -0.9603655 -0.6632789 1.4757507 2.5860627 -3.1959312 0.42088354 -0.8197555 -1.3528416 1.0175586 -0.8765828 -1.2882303 -1.390445 -0.7769046 0.3222496 -1.4689071 -1.5975765 -1.5627961 -0.7756 2.0706887 3.1261396 1.8333043 2.3551025 -1.0648917 -0.44596803 -1.585384 0.34404004 2.339495 0.6006111 -0.54838496 -2.1873724 -1.8239338 -0.6616528 0.2286106 1.4532988 -0.11908407 -1.0415766 2.9629452 -0.24560541 1.0964458 2.88459 -1.609298 -1.1640896 0.31400052 -2.8640728 -0.40397263 0.021983977 -0.75029904 1.4034418 -0.72492385 0.08684496 -2.2598956 0.92476934 1.2256263 3.9692113 -0.4046858 -0.40163887 0.8555392 1.7851038 -0.9390124 -2.1233473 0.3965484 -3.024224 -1.6280198 2.2140472 3.6922913 4.3771777 0.7708616 -3.0198734 1.5046481 3.0125916 -0.47384986 0.11016294 0.57527775 0.4846175 1.8006511 -2.7659912 -1.6530704 0.1388917 0.23982275 0.99700457 -2.1535387 1.9813957 1.0259094 -0.40853179 -0.96144503 -0.6204156 -2.0137222 -2.0647178 -3.1056807 -0.92073464 3.2041216 -0.8027362 1.6210687 -1.7951735 -1.082435 1.8215287 -1.282765 -2.437906 -2.2631032 -0.31801203 2.1212769 0.64366174 0.9963064 -1.7061425 1.4713225 2.0021937 1.6001136 -1.9266607 -5.158939 -2.3931584 3.115533 -2.9020944 4.8068943 -0.0206362 1.7889131 2.758638 2.4560792 -2.2052882 -1.8664607 -0.21251172 5.512848 0.4082027 2.632283 0.34320548 0.58649594 4.15312 -0.16616753 -1.8431777 -1.5529099 2.5045028 3.130203 1.8057033 -1.1303483 2.3283932 -0.5033678 -1.439036 1.2016703 0.40391496 -7.368418 0.10735177 0.34252045 -2.420803 3.397909 -0.19333449 0.0142968595 -2.4930713 0.5726127 1.7711964 -4.8339252 0.8686921 2.126179 -2.3799176 3.0673773 1.4460484 -1.9159466 -2.7320793 -1.4217753 0.8705112 2.5049481 -2.1907282 0.596692 -1.8434317 0.9937938 1.9560272 1.0895096 2.889254 0.0033808649 -1.0373112 -1.5145862 -1.91285 1.2982063 -3.1642032 -2.3860314 3.4000235 2.121275 -1.4198184 3.3169022 2.5088058 1.4589161 -0.7944259 -1.8495668 0.29522422 2.87073 -1.3964466 -1.1898766 -0.3840678 -1.7535075 -3.5168667 0.9111477 2.5366292 0.12714325 1.8112901 1.1035162 -3.4959188 1.9268606 0.5601936 1.8761156 3.2096283 2.2659438 0.68732405 3.2326176 -0.79120094 0.15349346 0.08880679 -1.3419894 -0.74664706 0.8873691 -3.963871 -1.2466515 -1.4669954 -3.3373868 -1.7893424 1.7472469 -2.2289093 -0.2167169 -2.9026816 -0.5485855 2.1843798 2.2014933 -1.1031845 -0.47746545 -1.3534902 1.3261504 -0.0023471303 1.79991 -1.2355646 0.8870329 -3.9958441 -1.8793098 0.040960748 -0.44090903 -2.2947276 2.0169404 0.59409434 -0.2723223 0.48013014 4.31899 0.82301885 -1.1998508 0.35793626 -1.5211338 1.1975588 2.3579924 -2.2643926 0.5037904 -1.6606423 -0.10344382 -2.3480675 -4.1303267 1.0412232 -3.0440643 -0.1691655 0.33017492 0.88191277 0.36964476 1.0451022 1.6172202 -0.6777332 -0.53863746 2.9543707 0.6360378 -0.5249789 2.2316835 1.2969398 -0.0055042207 -3.0749702 -4.0926037 -2.0660038 -1.7949848 1.9099065 2.6483388 -1.8338227 -1.6144681 0.9970733 2.3168921 -0.06020555 -0.75945884 -0.65033567 3.8403502 -1.0926272 1.3735465 -1.309688 2.5405254 -1.5380049 -0.34769344 0.75079256	Parabanic acid is an imidazolidinone that is imidazolidine which is substituted by oxo groups at positions 2, 4 and 5. It has a role as a human metabolite. It is an imidazolidinone and a hydracid. It derives from a hydride of an imidazolidine.
61739	0.24018335 0.52389914 -0.097723246 -0.106477134 -0.64600164 0.1427944 -0.08308969 0.06639123 -0.082949094 -0.11376415 0.89116657 0.02438959 0.02869849 -0.2626903 0.112996496 -0.21863455 -0.2862573 -0.2661651 -0.85640466 0.55850726 -0.82353824 -0.372637 -0.27894056 -0.17714006 -0.6287686 -0.060297817 -0.35243964 0.251913 0.37134773 -0.67438203 -0.728742 -0.39178717 0.66797394 0.4890731 0.2608396 0.32938236 0.21606073 -0.08623451 0.5006373 0.094937 -0.5939213 -0.6031511 0.36399984 -0.379925 0.028291836 0.098287985 0.50472003 -0.78908205 -0.6161916 -0.3898992 0.5566248 -0.10298757 0.6609132 0.39724618 0.5971678 0.6630017 -0.39140046 -0.4872321 -0.29148775 0.284694 0.17760427 0.15962118 0.008470841 0.101346165 -0.1906581 0.40107507 0.5874989 0.09319367 -0.13081796 -0.32143372 0.03998979 0.5352461 -0.16635251 -0.47198877 -0.3592116 -0.041228563 0.058996886 0.24489462 0.3110876 0.22553623 -0.10444914 -0.5166739 -0.08066568 -0.25985885 0.0019306317 -0.44088385 0.020419843 0.36327028 0.5386516 0.0912494 0.13381898 -0.09743598 -0.15323022 0.05038146 -0.30473852 0.4163222 0.24529381 0.019521728 -0.34996942 0.05748338 0.6558687 -0.069794685 -0.2736537 -0.3351104 -0.12245536 0.0644833 0.15668179 -0.023333192 0.13016269 0.2368325 -0.19214101 -0.28108487 0.119433954 -0.15691243 0.045752376 0.48076054 0.06942767 -0.31413555 -0.066374645 -0.15364072 0.28389263 -0.8196659 -0.48914933 0.08950989 -0.32106575 -0.16268834 -0.07739608 0.2616264 0.360367 -0.084414646 0.2408909 -0.59313947 -0.6974653 0.48890233 0.3166007 0.4203575 0.6060342 -0.310867 0.40321037 -0.21757495 0.47017208 0.60844386 -0.080145806 0.015676372 0.5832675 -0.58207613 -0.42396984 0.7581229 0.37385452 -0.2310682 0.056705467 -0.02803696 -0.038246367 -0.22163242 0.3262701 0.3380385 0.4858252 -0.3078432 -0.674132 0.10725702 -0.0043332577 0.039062873 -0.31011406 0.31851107 0.0060258433 -1.0531611 1.1118242 0.35126305 -0.53589773 0.4525751 -0.1228216 -0.06690953 0.17956963 -0.1758697 0.43665877 -0.6549406 0.13002111 -0.29209214 0.51096535 -0.21318784 0.15852848 0.33979177 -0.34457028 -0.3657719 -0.2349807 0.36279434 -0.72649324 0.4703188 0.11638303 0.09576309 0.5220312 0.69791484 0.022886336 0.018472642 -0.5838728 -0.20751704 0.4449725 -0.42974114 -0.029249355 -0.13977638 -0.028046489 -0.3750526 0.6933873 0.40453225 0.25435972 0.010024063 -0.24849391 -0.1579563 0.12545086 -0.10928235 -0.6455974 0.41420063 0.40787968 -0.06623304 0.7235582 -0.5099169 -0.27651054 -0.018762767 -0.1412963 0.81079656 0.8165078 -0.7409063 -0.1790321 0.175297 -0.19922851 -0.24291591 0.28484 -1.0750096 0.3171298 -0.1952842 0.522925 0.49109572 0.43699476 0.34241354 0.2526282 -0.120038345 0.17784671 0.119294316 0.07425186 0.45127404 0.17632672 -0.895344 -0.16876982 0.5408114 -0.40517518 -0.08044197 0.60121214 0.24630389 -0.6507665 -0.29011217 -0.09564277 -0.06412471 0.45774826 -0.0369531 -0.3221657 -0.123368666 0.11147469 0.026208997 0.30017596 -0.3041239 0.05000758 0.3954307 -0.02647489 0.24387191 -0.2914122 -0.39569613 -0.14543991 -0.019705847 0.52865547 0.2582963 -0.13513044 -0.09917484 0.4317147 0.70258486 0.74382734 -0.62210745 0.619848 0.1314516 -0.36647815 -0.17675291 -0.3285417 -0.5726706 -0.50179374 0.36844975 0.41164565 -0.18181345 -0.022751808 -0.07409179 -0.10200874 0.13557942 0.6433415 0.3075474 -0.123654485 -0.52755785 0.69343597 0.22657122 0.06612814 0.73510385 0.029482767 -0.23135519	Hypochlorite is a chlorine oxoanion, a chlorine oxide and a monovalent inorganic anion. It is a conjugate base of a hypochlorous acid.
86289214	4.4803166 9.881538 5.9877195 -9.575462 0.6340168 -11.1952305 -3.6214542 7.359323 -4.4709754 5.829095 12.236132 -9.105827 1.549791 -3.2865214 -2.10286 -5.863595 -1.7128419 6.9300814 -13.358196 1.6912796 -9.834561 -6.5556927 -3.3071983 -14.399016 -5.5935006 8.063112 1.1374615 11.046983 -6.8927693 -9.129498 0.02423212 -8.57928 -3.3271978 7.4669313 12.463614 7.254415 -3.9525485 15.621065 -1.2187653 8.17702 -4.583508 -10.637971 -2.3018615 -5.7192736 -12.444433 2.4664676 -0.0633949 4.1934223 -3.6768525 6.9010124 13.792448 3.7037516 8.704496 6.752398 8.114127 -8.961898 1.9359488 -1.6933239 -3.7637348 -4.737986 -0.4004396 -11.830259 2.793748 14.480007 3.4608626 2.3718834 3.096902 -2.8040943 7.724935 -2.9864712 0.7013401 2.1167183 -8.129582 4.967672 -4.7155313 1.5954454 -6.093504 7.2543797 2.1755817 4.8076587 -7.9583178 -3.9591808 -0.39612538 7.0062156 2.5497072 -1.5066047 6.5377593 7.6786823 13.384823 -5.4164486 1.8584398 5.7651863 6.3077464 -1.9063799 -4.0910325 0.86568403 5.296584 -0.9173922 5.5940166 5.914306 8.405184 5.8309073 -7.7899027 -2.8117497 -11.06115 2.2961297 2.0045347 -1.3541474 4.2764287 11.16805 -6.546336 1.1979022 -10.830679 -1.3464949 5.3384852 1.3670214 -4.3828063 2.69841 9.595243 9.181085 16.217237 2.2702675 -9.932386 -1.231252 6.554167 -20.017174 13.164924 17.38743 0.8632598 9.47896 13.662268 -5.8887053 -7.910702 6.984137 11.4955845 -2.065546 6.108041 2.252072 19.054592 1.8957596 -6.5426545 -0.5436625 1.1424453 8.050324 16.608624 -18.744219 -2.4880853 16.380232 -10.840121 1.9611169 3.983816 2.5875385 -12.736014 0.5418135 -3.1235106 4.644634 8.99423 14.27408 18.380724 -2.2831905 -14.30595 3.9151194 -7.457204 -9.716619 9.430012 -3.925403 10.4149475 9.766382 -10.398943 9.982352 6.452585 11.825577 -0.22244756 -0.79647666 -3.0278087 -2.3708818 19.37473 7.2530804 -9.45189 -15.291743 2.5607007 2.6857953 -7.050613 1.5832343 7.36332 3.6849184 -2.1001267 1.128192 7.0895076 9.370476 4.801362 19.189144 -1.3889288 -2.0071056 -3.704021 2.6796434 3.7487307 6.6792507 3.5496285 1.7314768 -10.818515 -0.9365674 5.760411 6.9915404 3.951802 -5.369516 1.8601255 -0.1904678 2.5800881 4.615146 -5.461569 -1.9087081 3.2813673 -8.871819 -0.7940948 -0.51146686 -6.8329167 -1.7451468 14.227592 -3.0254283 -4.1211233 7.8747334 -6.869031 6.854413 -21.678183 0.50960934 -7.110344 0.17104165 -7.869353 8.211531 1.7684697 6.3197794 -6.701982 -6.818496 4.1455793 -0.7785293 15.734095 -1.69631 -6.3219514 -0.3990482 1.6448524 -1.8250954 2.7838368 -5.8089123 6.384984 1.9252563 -0.28741086 -0.54626244 -4.7711735 10.630248 8.698803 0.60440767 -0.37613058 1.8828508 2.5328646 -2.56427 7.9953017 -12.896727 -5.334041 -3.7838197 3.6565213 -7.046437 1.663374 -5.1719756 8.730173 -0.1767774 2.560777 -4.4876003 11.567965 -5.843606 -5.7378035 -1.1140724 3.980511 1.7591617 6.9309335 15.251246 -2.2519717 -8.206723 6.3212867 -3.9534836 -3.4974453 -1.5633334 -7.657083 -2.7755456 12.647588 3.2525606 1.8466 -4.0828223 8.297756 4.6356206 13.317414 2.8611805 8.647008 -4.5865064 5.6133766 -8.787592 1.076466 0.91521806 6.471822 7.1791806	2-oleoyl-sn-glycero-3-phosphoserine(1-) is a 2-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 2-oleoyl-sn-glycero-3-phosphoserine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3. It is a conjugate base of a 2-oleoyl-sn-glycero-3-phosphoserine.
135857569	0.6980035 9.551185 -6.2844067 -4.685395 -7.33656 -1.6506528 -5.122394 5.5740895 -0.89082825 0.52021 4.7748003 -10.083979 8.845102 22.911465 2.6324704 -6.2560306 10.989278 1.8274693 -16.051413 4.533433 -3.2610712 -5.8577127 -1.7774589 -11.398869 -5.0292935 -1.0177438 2.5660005 11.273852 -6.7183847 -5.8974905 -4.5138497 -0.97704226 5.436727 9.791323 6.9718943 11.239488 1.6695956 7.3356485 -0.4819172 1.7433211 1.906454 -4.4398394 0.5064692 -12.108405 -6.0195265 -0.053911865 3.7683313 -1.0841815 1.7433554 2.3627024 7.561909 -2.2540147 5.1270113 12.35785 0.6796854 -0.668383 -1.8222111 -7.169156 -2.476521 -0.15401694 -0.8911162 -2.3723142 -3.4957397 10.088387 -1.8942859 1.6788571 -0.33028626 8.233873 3.1298523 -4.3671956 8.724894 4.0485563 -10.463335 -6.642352 -2.6202693 -3.64519 -9.367155 11.661533 14.567588 12.610366 2.1491716 -8.60403 6.1069603 8.677865 -0.4979943 0.1877274 0.24755412 0.5355605 7.4025006 -8.2046795 -7.3571186 3.3848274 6.9896917 -1.072224 -3.847423 6.3543935 1.9753026 0.5785197 -4.0789394 1.5396535 3.8793063 -12.376857 -13.143064 -6.2296314 0.23614037 2.2787693 4.8326855 -2.9115832 2.5521939 0.60946167 -2.7993584 -1.5672818 -12.416909 -8.313845 1.016527 -3.8842783 2.6649547 -2.5586212 3.1043456 12.270944 8.256903 -1.4810205 -9.472661 -5.80419 8.07244 -13.25376 11.317675 0.4420008 -0.6412802 6.9942656 9.422652 -7.083061 -13.713928 -1.9411292 17.38418 1.4160266 1.7312354 0.2562719 17.444063 13.296435 -5.2218003 -4.030451 -2.0890245 9.681702 10.237219 -10.056048 -4.633216 6.2688937 -10.212637 2.3046353 2.8592827 -1.6767431 -30.169342 2.7252774 -1.6484926 -5.1706223 8.454566 9.380249 7.0356646 -11.617662 -5.9239006 8.193534 -5.0586195 -7.0590816 6.956483 -3.4368253 7.1944537 9.837636 0.5030232 0.6789135 -3.819823 2.8432176 5.7407804 -3.454464 1.2680765 -1.625283 11.202181 2.5095937 2.3438895 6.2067456 6.623603 -5.43615 -6.7898564 -5.74074 8.711153 -8.695237 -14.907609 6.6077356 4.6982913 0.7854586 15.47822 10.82392 -0.537413 -5.650479 -4.6198463 3.3714645 5.7935433 -5.1290927 3.2183583 -2.0156 -3.1062489 -6.621446 4.531578 4.102391 -5.360976 0.48701397 1.539953 -9.365405 9.786814 0.8441209 2.0116754 15.082437 8.697684 -1.0120033 11.37796 -3.6587353 2.1992483 1.9173752 4.7840347 -0.24539316 -0.71055925 -6.087539 -9.217952 4.436918 -17.454096 -2.2120917 7.757659 -7.9892373 1.2717719 -8.701666 2.8729393 7.320176 4.420374 -10.2786665 2.4529877 -1.6931862 6.4629917 -1.2812783 2.629966 -1.8615583 4.42738 -7.08504 -5.606699 -4.450504 -0.4662639 -3.4124823 4.6514034 2.5515695 -1.1414323 3.0659962 8.828148 4.9488096 -0.29701656 2.6988654 -0.9187455 -1.6837107 12.157967 -7.4291496 -2.630027 -11.183864 2.5087953 -9.6130085 -9.490593 2.1386743 -12.959293 7.322217 5.8620095 -1.7949051 1.9774717 2.023036 -2.739039 2.2385669 7.8160195 10.630179 0.38439652 -2.6009655 4.079177 10.786103 1.0450865 -8.476322 -14.955618 -3.4656045 -7.496562 3.3548167 6.066208 -4.3333097 -0.97400343 0.65357846 10.8384 -2.5623229 3.0253947 1.8567146 10.522426 -3.54296 1.3240926 -3.8907025 3.9690611 2.2855902 2.355036 4.5461	Biotripyrrin-b is a tripyrrole that is an oxidized metabolite of bilirubin, in which methyl groups are present at positions 3, 7 and 13 with a vinyl group at position 2. It derives from a hydride of a tripyrrin.
5287539	-3.6841052 3.1234517 -6.5639105 -2.722729 -0.93481123 -6.0142307 -8.031528 3.7231743 -1.1637944 -1.2136809 8.776473 -8.482699 0.69733787 9.6557255 3.7307317 -2.4708428 6.326129 1.3676252 -16.35693 5.9069395 -9.123376 -4.4184513 2.6176357 -9.265188 -0.15017962 -3.6481123 -0.8491824 10.411913 -4.409829 -6.016093 -4.0458355 -3.4256592 8.122646 11.428252 -0.24017054 10.3638525 5.212594 2.2417176 0.4281836 -0.3307131 -2.227275 -0.2811125 2.3342588 -8.582627 -4.0003767 -2.308298 12.7572155 -8.917714 -1.9786986 5.650083 7.7759285 1.8051691 9.1219015 6.0720344 -0.5917032 5.7700205 -7.751069 -7.1173124 -7.1019588 -2.289252 1.5177392 1.0834175 0.82699794 5.023098 -6.0954766 2.4463317 3.2634811 6.3664737 -1.7987685 5.9087143 2.8393962 5.609329 -2.0493288 -1.4715948 -3.0265393 -2.5578592 -6.4622455 8.166505 15.399141 13.504596 3.4383066 -4.6743903 1.3389226 3.451279 -1.7904963 -3.020395 -1.2031782 1.319467 12.219271 -2.9991503 -3.2333426 -7.4199586 -0.13252993 4.9926753 -0.6887948 6.7308917 2.8958712 1.4263362 -8.031527 3.1391335 -2.0959551 -3.9710321 -8.262 -0.8417456 4.1810822 -0.15509202 -1.6121733 -3.0110521 1.3646588 5.7588096 -6.9043403 -7.0188837 -5.21862 -6.620302 3.3867517 -1.7952591 5.5275846 3.2894616 -1.465025 9.697031 2.937181 -6.586677 -6.5153065 -5.188328 6.267425 -5.404172 10.117338 4.113616 1.3210503 5.1874046 8.161137 -4.5633144 -12.011611 6.422699 8.967195 3.7333112 0.31301305 -3.7002218 4.515828 8.440361 -3.8951705 -2.3092887 -0.84817684 1.9415326 12.595507 -10.896926 -7.2498055 6.653488 -7.5244327 -0.67681956 9.393848 -6.68803 -12.739545 1.8043104 0.024850626 -1.7532523 6.791732 -1.3713452 -2.23588 -7.7806897 0.89101845 -0.7987085 -10.410753 -0.9788835 3.7980175 -7.775834 15.549091 7.6423526 -7.9489865 -4.5663056 0.20647044 0.64509684 10.003539 -3.173626 5.107777 -5.4032288 6.745993 0.5085911 -4.4361787 1.9841021 9.586389 1.1758353 -5.472537 -2.9867313 5.7604046 0.099799275 -10.842769 7.4445486 -1.1762313 -0.3577283 12.092492 1.8478578 1.0314384 -2.2487383 -4.1694365 -3.915671 3.508588 -6.0942984 -2.2115667 -1.9761903 2.5161 -13.968158 4.7991743 3.04186 -0.7443479 5.2030487 -1.624192 -4.5841446 8.21522 2.6106014 -3.7297611 11.51119 4.3705664 4.6707525 9.3392725 2.4694133 -2.6780982 2.73319 -4.954648 0.46358973 4.655486 -12.757609 -9.503897 -3.6155095 -7.9109106 -1.7514569 7.0944376 -8.893519 5.71218 -4.6682034 5.6905003 14.779958 3.500526 -1.1379164 -2.0227396 1.0102487 0.23668072 2.343193 -0.32275423 2.00481 1.0214217 -8.8453045 -3.3572206 2.9533527 -4.391202 -2.2943363 10.770368 1.2970868 -8.772822 -0.11682969 3.2810576 9.069761 8.364202 -1.9660937 -10.345122 -3.1395938 4.4557834 -2.8206878 3.8007102 -8.070016 0.75757545 -1.5558182 -6.233053 4.818695 -9.487345 -3.1953912 -0.9078546 2.459652 2.5598657 5.711364 5.373972 -6.3714757 1.8125693 13.993968 13.971579 -10.459243 2.0860813 8.464926 -1.4717244 -3.0237026 -15.075444 -8.090483 -8.473095 9.917811 5.7768536 -2.764913 3.947658 -1.3105714 7.095271 -0.642663 5.8399496 1.8990017 8.658696 -8.783227 4.3699117 -4.1332183 2.3890212 7.3317986 1.7336094 2.982876	DAS645 is a dichlorobenzene, a sulfone, an aromatic ketone and a benzoylpyrazole. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor.
19913541	-0.63462156 2.3450494 -0.11774331 -1.3886526 2.5760822 -1.7182649 -1.6560886 3.4562426 -2.5935214 3.2579575 2.1940627 -2.5320222 0.628322 -0.6663767 -0.70672977 -1.6181265 0.9127338 1.0297356 -5.1501427 0.55802345 -2.4696472 -2.2479904 -2.6926522 -4.8179154 -1.0680335 3.5285497 1.1872439 3.8503535 -1.8980933 -2.9067597 -0.28822818 -2.0080192 -0.13500102 2.93872 2.8437889 2.998186 -1.3895524 4.9553533 -1.0418261 2.969107 -0.9600315 -3.8813257 -0.66220754 -0.06959286 -4.394029 1.2464993 0.3002269 0.83088636 -1.1632086 2.8638258 1.1125436 1.1549994 2.2644227 1.483631 0.87849396 -2.3400793 1.3571272 -0.1295789 -0.046230048 -2.5398443 -0.48708254 -0.9005104 2.7233384 2.9129703 0.5350018 -0.035374843 0.96353567 0.90319574 0.6408857 -1.0979328 1.016327 0.9397155 -2.1628528 1.740185 -0.56238973 0.04993315 -0.8268292 1.8314433 1.838356 2.0151682 -3.6451294 -1.6965126 -0.798434 3.00314 0.33937034 -0.44991797 0.27161446 0.7205222 4.4620686 -2.0104294 -0.3394574 2.7657838 1.3920298 0.78980213 -1.0204049 -1.0278666 -0.105938815 -1.1340469 1.5864519 2.6514838 1.3474165 2.2874553 -1.8881328 -0.2561795 -1.673133 0.7474606 0.89728004 0.27829328 2.188622 3.2050016 -3.5633774 -0.11104998 -4.0773044 -0.78546304 1.2137153 -1.2149897 -0.302036 1.0130395 0.3268791 4.4663596 3.548344 1.4022328 -2.4315643 -0.18150514 0.64643675 -5.37889 3.1116724 2.702651 -0.2821941 3.4179547 4.860066 -2.3778017 -1.0230473 2.1865954 2.2779858 -1.5614419 0.16648771 0.20623031 5.911834 2.0741253 -1.3444659 -0.21122679 1.1113877 3.3793783 3.0085592 -4.958903 -2.5660796 5.2987757 -5.40067 0.5602786 2.101696 0.37081367 -1.4789474 1.2180582 -1.9595463 0.945483 4.3357267 2.6180677 4.9962525 -1.4639257 -3.8556418 0.9511962 -2.715248 -2.9200625 3.9866433 -0.95343065 1.7865915 3.063096 -2.1341047 0.9899193 0.34853554 2.1986768 -0.06461784 -0.7741635 -0.19279513 -1.1917136 4.970457 2.099023 -5.5533075 -5.483242 1.8148286 -0.5699389 -1.5880734 -0.19906402 3.739026 2.2864964 0.28237516 -0.83093023 1.8816397 1.6688218 2.4501996 4.4698486 -0.7269952 -0.16556244 -1.7554302 1.9306812 0.59159076 2.4490163 2.1058793 -0.18937908 -2.9448507 -2.3503342 2.2757 2.026205 0.2722745 -1.4532566 -0.10329835 1.2668016 0.41482738 0.5258673 -1.4192389 1.3307267 1.9739897 -3.9857116 0.66986084 -0.8435532 -1.9259968 -1.328722 1.5782784 -0.87775356 -0.51657254 2.927363 -1.8451532 2.6979399 -5.056578 0.22206046 -2.4086993 0.27933156 -1.5146735 1.5756854 -1.8255459 0.27614397 -2.4802554 -1.268855 0.74601 1.1534133 3.6202006 -0.6826856 -0.0517567 -0.13266882 -0.43332118 0.38193873 1.3368845 -0.13743109 1.7427349 0.36287493 0.9280812 -0.67292064 -1.0729777 3.4827979 3.8578844 -0.03717728 0.5683887 1.6916339 -0.59603536 -2.343688 2.9595637 -4.2963552 -0.97588646 -1.2348242 1.6290028 -2.932006 -1.2540568 -2.0583735 1.9077734 0.22540441 3.31879 -0.0433712 3.8243 -0.81760323 -2.2367423 0.26096702 1.3129673 0.3180911 1.7009879 2.3434155 -0.7272755 -1.6264178 1.7617992 -0.69087946 -2.4717765 -1.6261225 -1.9384739 -1.1495199 4.881929 -0.27801692 0.6977159 0.44795808 2.6941319 1.1813345 3.3764884 -0.29328504 1.8469331 0.22491479 0.82495546 -2.2925808 1.4760352 0.6432302 1.3506116 1.6193854	N-(3-aminopropyl)-4-aminobutanal is the N-(3-aminopropyl) derivative of 4-aminobutanal. It is a primary aliphatic amine, a secondary aliphatic amine and an alpha-CH2-containing aldehyde. It is a conjugate base of a N-(3-ammoniopropyl)-4-ammoniobutanal.
86289326	3.9520962 6.8064938 3.0815582 -11.117008 2.6243849 -6.984456 -5.255352 7.6917024 -7.33065 4.5178556 9.648588 -11.015289 2.0382473 -5.480612 -3.3483706 -6.1413956 -2.4714239 8.451834 -13.944052 -2.024891 -7.5616093 -4.5222797 1.3835121 -18.967516 -3.8297775 9.234219 0.0016927421 13.499555 -9.005231 -8.229809 2.2072022 -7.5296025 -2.9821897 8.340232 9.857097 7.893228 -7.7799387 21.545443 -2.3616562 9.4184265 -4.46745 -11.446768 -1.5187247 -6.0505714 -14.638061 -1.5329062 -3.7733905 5.275628 -0.49308485 10.8033085 11.701052 5.1010385 7.930014 7.9014726 7.6086183 -11.060299 2.8723807 -3.0352974 -0.2917349 -4.674849 -3.5914981 -15.783777 2.0850036 19.362074 8.461104 1.8419669 0.26580498 -3.9914486 6.9911804 -1.161366 -0.78091323 -1.8830982 -7.772132 9.6739 -4.0240993 0.9175488 -3.3765695 9.696111 2.3345833 3.087406 -10.942171 -2.7898903 0.014819132 10.039384 3.7393353 -0.91091096 5.9474483 5.993691 20.247026 -9.354229 3.5160737 9.213108 7.7597733 -1.2550085 0.28073895 -1.759833 4.6391087 -1.4654858 9.926749 10.793638 8.959331 6.3628554 -7.0649056 -1.553179 -14.653965 7.2926526 3.4339876 -0.121160686 3.8356955 15.3967085 -6.803716 7.4553947 -13.258422 -1.9647621 2.9839313 -0.31096232 -2.9670873 5.982893 9.078789 13.467883 16.66414 4.9928603 -10.015599 -2.1522517 6.055826 -23.697811 12.721827 16.938517 3.7308583 10.897643 17.727716 -10.513027 -7.4394855 9.059935 11.460177 -2.0411289 5.868071 6.0005655 20.97535 1.0367197 -11.229285 1.0690973 -1.2489452 6.3218307 17.388123 -24.273552 -7.251519 17.281609 -12.4415865 2.443582 4.955125 1.6070504 -9.538456 4.2438264 -7.904205 5.9455943 9.701316 16.824991 23.38716 -2.0735972 -16.417515 2.3892171 -9.363958 -12.225415 11.473962 1.1502203 10.437418 14.5494995 -9.64159 12.297569 9.005387 14.445068 -2.5986073 1.9773874 -4.485228 -2.1352696 21.754929 8.868864 -19.183573 -20.46085 2.0216272 2.320049 -8.116191 2.4632738 9.776071 7.2779555 -3.5036259 2.8201108 7.6476674 12.737772 3.393674 20.057152 -3.3717513 -0.42462158 -0.32641524 0.10216071 2.2169652 10.973824 7.322185 3.3233728 -12.290746 -1.6240851 4.5379415 6.923297 2.8792853 -10.5844345 1.6761029 1.2410741 -0.7368803 2.7094707 -8.18291 -3.3683062 7.75245 -14.426117 -0.43281004 0.45650238 -10.509358 -2.573896 14.495804 -3.527857 -4.8186393 9.940522 -9.229214 7.8423376 -27.89607 3.8495293 -7.3643594 1.4640443 -10.009558 10.613957 1.6495435 4.4645452 -8.972249 -9.060953 2.1027756 2.4839063 18.390142 0.7411691 -7.7351604 1.6385916 0.034149848 -2.7612967 5.7304807 -4.2040105 5.036095 4.1277814 5.149404 -3.2058468 -5.800724 10.973401 8.317171 -1.7053128 -1.588028 1.0044334 2.0776906 -4.210686 8.123682 -12.16276 -8.902128 -5.667366 3.2712421 -8.515638 0.02854994 -7.7794 9.995147 -0.5436822 -1.0062181 -9.037563 10.975013 -5.704211 -7.793273 -6.7033324 3.470779 4.6512375 2.894082 17.32558 -7.17026 -8.731785 11.456008 -4.951016 -7.7985725 -2.5352988 -5.3508415 -3.8425539 13.742622 6.5555096 3.7819967 -3.550957 9.305405 7.930861 13.334638 4.5309267 11.180551 -1.3337902 7.3829527 -13.449 7.3076005 -1.0357599 5.902659 8.974107	1-palmityl-2-acetyl-3-lauroyl-sn-glycerol is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and lauroyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a dodecanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and a hexadecanoic acid.
131801207	-4.792904 18.230629 6.7742476 -1.5134764 3.0432892 -46.428284 4.0109153 -0.9467343 26.992887 8.169532 -3.6550522 -11.783787 -25.345234 19.233036 11.313892 -4.099167 12.8026905 -16.83221 -58.867367 25.413298 -15.4235325 -35.236317 -23.463156 -12.803041 -23.131771 8.946438 1.5843457 15.056323 3.4935715 -13.578319 4.8693953 -2.591684 6.5352125 21.509998 42.933826 -0.2361017 -11.854693 26.082127 2.1456652 1.3115447 -27.080757 6.3428907 -6.139269 1.1934454 -8.359634 -1.81443 -3.7660825 13.601176 -0.825473 49.19093 15.587383 -6.2690105 22.505276 -0.057667166 36.161774 2.255667 -9.248268 20.49295 -8.223683 -3.2581692 6.8966813 -17.9062 1.4761796 16.070509 -12.491916 -0.50528795 8.315632 11.242329 -1.1976902 -18.300549 0.8114896 10.082854 -24.411922 12.965462 0.63059306 -15.501275 -39.29873 28.855019 -1.8053427 9.555217 -24.578575 -16.18699 -9.863531 9.176219 12.578979 -5.5832696 18.859522 5.394962 18.925922 -10.423915 -4.294768 -0.6572551 -1.810936 5.303734 -4.959839 -12.149632 17.465889 6.2150617 5.1306496 -7.1536484 22.676172 -3.1674051 -29.429697 -0.17967907 22.166477 12.579954 -0.69511235 0.44078818 2.6034803 11.728513 -18.01872 15.629609 8.087772 -4.7397237 33.579815 -22.45763 -8.1018095 12.147399 25.206936 17.957123 23.647211 8.727332 -27.183662 -9.3638525 12.627174 -49.79758 39.124737 18.427862 -31.04356 18.57611 1.524156 3.7284324 -26.470585 36.852093 51.01879 11.712712 13.19443 -6.547581 33.959812 31.471672 -20.175148 -0.03421358 7.2495546 7.962425 49.753464 -17.009453 -20.3487 38.417767 -31.463497 5.9504366 22.701067 9.635474 -19.138186 8.404941 -4.496082 15.997959 43.264282 21.984919 44.5374 -12.074583 -42.274822 4.8545 -18.146492 -1.101001 14.068191 -5.1190443 66.14094 19.897896 -23.719976 -0.4831511 20.933681 27.846878 15.479976 -4.8386064 -6.9255643 1.7382197 27.679834 26.011183 -10.573543 -6.428554 -24.981207 4.7806416 -25.187035 -1.9434845 4.5671034 -8.217402 6.136758 -18.108109 7.6231847 -1.50555 16.059252 15.480989 5.698112 15.207189 2.8263397 14.685824 3.1876945 3.7235577 6.1906815 4.2090044 0.076402485 -2.6165354 14.136359 32.603355 12.370578 -2.9885902 -7.9336123 2.994462 -2.030901 18.273214 3.3230045 -7.1413317 -17.879068 -12.607685 -11.530991 18.913666 -4.125463 0.6498752 9.6399975 -14.662753 -6.3416467 -4.8545995 -0.091240555 20.498138 -12.916718 -23.443586 -24.221329 4.960593 11.329019 9.451605 1.236496 7.4727163 6.3254323 3.0590205 -6.632556 3.909008 28.965477 -1.074186 -30.946747 -14.029677 -9.379029 -5.498807 -3.0736864 -2.569352 20.83901 5.622836 5.35308 -17.15106 -4.7189636 -7.1615424 9.433612 6.6144953 -15.296331 16.387957 16.142641 20.748047 1.7085395 -36.686134 -14.8995905 10.222373 -18.704653 -11.541868 4.476433 -3.052899 6.837472 -9.003982 17.009779 8.37479 21.926321 -3.0083158 -0.6042823 -0.20251754 3.285387 1.0158203 34.210884 32.777706 -4.650614 -16.723186 15.569253 13.322789 0.9124313 -11.171221 4.2039237 0.04139308 22.631035 -19.064962 -13.978198 -11.571582 28.349165 8.561946 8.847664 -13.5503 39.722008 -4.525636 9.375383 -33.02997 -4.4360247 -11.430507 17.242662 8.838519	Beta-L-Rhap-(1->4)-beta-D-Glcp-(1->3)-[alpha-D-GlcpA-(1->6)-alpha-D-Glcp-(1->2)]-alpha-L-Rhap-(1->3)-alpha-L-RhapO[CH2]5NH2 is a branched hexasaccharide derivative consisting of a linear tetrasaccharide unit of beta-L-rhamnose, beta-D-glucose, and two alpha-L-rhamnose residues, linked sequentially (1->4), (1->3) and (1->3), to the non-reducing-end alpha-L-rhamnose residue is also linked (1->2) an alpha-D-glucuronosyl-(1->6)-alpha-D-glucosyl disaccharide branch, the whole linked glycosidically to a 5-aminopentyl group. It is a hexasaccharide derivative and a glycoside.
135883863	-6.3454185 4.130977 -12.208457 -2.451827 4.6837277 -25.916307 -16.140696 9.698432 -5.645425 15.368518 22.132698 -24.825241 -3.8178406 15.48172 17.51716 -11.664734 0.18715739 -2.9380655 -34.972324 11.40454 -21.455894 -7.6264973 0.6570704 -13.957924 2.0008748 -6.552117 -1.3027631 16.024055 -21.748901 -11.502162 -11.831699 -3.0677733 0.82367533 16.097733 -2.8627112 13.332867 -5.9825697 13.450208 -1.3358258 -3.4092963 -5.11806 1.3685011 1.8165305 3.354816 -10.714783 -1.8133214 24.946707 -14.900981 -12.775642 17.28235 13.168685 6.765128 14.753574 13.059124 -3.1852107 5.3062572 -21.67373 -3.172745 -13.28108 -8.362353 9.683757 -1.9170251 -2.8287685 -5.3272886 -13.597094 4.996879 6.481415 6.0630913 0.21988672 8.156895 12.071165 -8.151862 -4.122695 2.1889262 -10.347252 -12.49412 -19.32022 19.119667 27.316818 27.53464 7.13371 -17.059221 -8.23357 7.5059724 -5.8404436 -3.1131687 -9.524881 7.998025 20.432434 -0.7601537 0.074354514 -9.101926 -14.232846 4.9075413 0.079005614 5.9620123 22.271452 -13.971775 -11.577535 11.10553 -16.652868 0.51617575 -21.414993 4.370637 9.320701 -1.4936154 -1.5179913 -15.654577 8.623908 5.09315 -34.89613 3.6679566 -4.3896804 -8.952139 16.925339 1.9956105 9.499461 1.9966455 -5.331475 28.597517 16.194454 -6.7114778 -17.702501 -19.521124 20.259888 -8.759487 19.079273 8.109095 2.1047578 12.013509 13.211654 -6.8930635 -7.5373077 9.874508 5.8572865 -1.4653513 8.9957695 -19.08235 6.4543257 13.701916 -16.396294 -4.2497134 -0.016288236 1.4991927 33.661053 -4.065236 -13.2135515 14.755344 -11.853744 -3.8617637 24.918386 -18.148733 -6.496741 -9.474167 -2.932132 4.2445207 10.842523 -0.27134284 4.024998 -3.0914884 -2.5874624 -1.7612929 -18.245129 6.030232 18.550087 -11.70771 19.973825 5.7271147 -14.161804 -10.477833 13.7595 5.006999 16.688284 -4.634195 3.8949103 1.9854655 24.692167 11.326913 -11.173107 -6.9262495 9.801067 15.8647175 -12.366258 -6.8513355 7.878799 10.585999 -10.138433 8.936409 3.7166924 1.6491086 22.943888 10.513456 8.722497 6.6011257 -17.528297 -10.2258625 11.870114 2.1538417 -4.467271 -9.303121 -9.291424 -37.4364 15.667531 16.5283 8.900086 9.842701 -0.39058366 -2.8453112 18.49351 16.422165 -18.426502 16.177933 -1.0814795 7.200796 10.658276 4.377619 0.03323528 3.2327118 -9.189679 -8.894234 -6.697766 -19.997011 -18.305042 -1.5871681 -11.670653 -9.008143 16.089079 -1.8968005 10.989825 -3.505576 4.193287 29.592346 0.85899204 2.1252418 -5.4494276 3.7937627 2.2408073 0.08179198 -5.21384 -5.527857 6.6015577 -17.353506 -5.0124035 0.85785663 -5.6952195 0.11609447 24.254358 -8.000335 -6.145509 7.768918 -1.0297623 16.07889 15.231619 0.21293695 -20.560987 -0.39528275 3.74263 -13.402027 4.390213 -12.983937 8.1808605 -14.066427 -0.75935525 8.776609 -9.872217 -8.233052 -4.878691 13.549194 0.14215466 16.661343 4.190542 -7.8856344 2.0423536 32.052864 29.187859 -8.816386 9.96909 5.617383 14.111873 -4.902983 -21.171741 -20.813307 -13.249274 16.41183 29.566751 -19.9349 21.449167 -2.6691785 19.754398 4.1643915 17.609032 -7.2308216 20.717539 -7.1144104 4.625598 -8.589959 -1.6546103 7.5050907 16.015594 8.648445	Remazole black-GR (4-) is the organosulfonate oxoanion that is the tetraanionic form of the azo dye remazole black-GR. It has a role as a dye. It is an organosulfonate oxoanion, a sulfone and a bis(azo) compound.
71728410	-3.9797206 12.242728 2.2424436 -4.73591 0.9036138 -29.523067 -9.216377 3.591463 7.0341787 6.0555854 13.5377865 -18.030804 -4.481941 22.44569 14.20764 -3.6822722 11.611552 -4.726155 -37.298035 17.247587 -9.432343 -17.809298 -5.815554 -14.9544 -6.4275517 1.4597008 1.36653 18.298258 -3.2102985 -8.491744 1.6166193 -3.25461 9.441367 12.112063 16.3069 5.309087 -0.4105123 10.487508 4.8396974 -2.2129953 -10.975027 6.0651727 -3.5924237 -9.966313 1.3932387 -4.2563133 10.997011 -1.9216009 1.366191 24.336784 16.090605 -2.2340071 9.8413 5.7949753 9.563151 2.1907606 -12.455167 0.39833957 -7.026097 -2.5133672 -2.587177 -8.174318 -4.0140634 6.899665 -4.640943 -0.53966284 4.2665462 6.0939727 -1.3246298 -2.1485462 6.2336316 2.1254885 -8.303781 6.2535725 -3.912429 -10.185035 -24.696888 25.947891 10.783128 13.390213 -4.4999356 -13.310192 -3.3393357 1.8524082 4.4426126 -3.235225 3.9043272 -2.3027675 19.906464 -9.791039 -2.339212 -11.756264 -0.023166716 1.9072835 2.8376174 -3.6049669 9.849507 2.693045 -7.9699125 -2.4697628 6.3556857 -10.898123 -20.70966 -3.324734 13.955247 6.946467 0.6004169 -6.606494 6.2306657 1.1122017 -11.259412 1.7345966 -1.9866426 -4.6794114 23.319534 -12.884917 -1.9977881 3.3528557 12.407236 15.924434 14.721251 0.86745256 -15.332319 -7.6917768 15.872214 -26.303923 19.08421 15.715157 -16.867546 9.13463 3.536086 4.7265472 -20.022068 11.635011 31.283834 12.367031 2.3169887 -9.270182 15.71061 21.794067 -9.188865 -2.1601162 1.4202331 9.930001 32.879044 -16.230736 -8.531843 13.1574 -18.24172 2.7018373 20.637575 -2.6496592 -28.309204 6.752523 -6.1915493 9.295545 20.593658 8.121956 15.467395 -16.525337 -18.652803 2.615161 -7.206862 -6.0583544 19.662905 -6.5080457 37.90995 14.36552 -11.295436 -6.798391 6.0733085 13.347283 15.479264 -4.5801263 1.2995831 0.026030585 16.568222 9.380407 -9.138953 4.7395434 -0.5088464 -2.1717687 -21.912672 -5.6786036 6.4830427 -6.264372 -6.413179 -3.0275137 0.122871645 0.55586207 13.305042 2.4746695 3.206565 5.48186 -8.507594 6.084957 8.724641 -2.202425 -0.1874368 -0.4210034 3.6608648 -12.819062 6.9957285 14.252196 3.670197 -2.2623787 -3.874372 -3.7505805 8.524638 9.342205 -1.4772294 7.742535 -3.7828374 -3.7790344 2.3230507 8.894086 -2.8816407 6.307087 3.2283142 -10.826331 2.2477589 -13.251689 -11.124015 4.145765 -11.858237 -8.58707 2.7233195 -2.5815926 6.2117677 -4.2094474 7.9167895 17.029964 5.8989196 -2.0227184 -9.1872635 -0.82452494 5.9742804 0.8429383 -11.59511 -8.906782 -3.0624208 -11.69284 -8.266822 -1.3262453 9.581292 -0.07440081 4.3737354 -6.009493 -6.9378986 1.6520427 4.3712296 12.83293 0.88026065 5.1534734 -0.00069179386 5.992028 4.7198915 -19.81813 -4.4925404 -7.5094953 -6.7275577 -12.258155 -6.0762215 5.807445 -10.393237 -2.1832585 4.39788 4.391937 7.087569 6.998237 5.5400743 -4.650628 0.9373655 15.4512615 24.656677 9.302299 6.23622 3.6983883 9.200352 3.1848676 -13.122614 -11.843307 -7.6299987 10.028505 14.855904 -11.901411 1.956266 -5.7298036 19.272446 6.2919664 2.6980066 -2.214086 23.84332 -3.8196495 7.873179 -16.385763 2.1027133 -6.702206 9.465372 10.541168	Isovitexin 7-O-[feruloyl]-glucoside is a C-glycosyl compound that is isovitexin with the hydroxy group at position 7 replaced with a glucopyranosyl entity which in turn is substituted at position 6 by a feruloyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound and a cinnamate ester. It derives from an isovitexin and a ferulic acid.
5321573	-5.181722 6.258673 -2.2312603 -3.79821 -0.6448348 -20.841606 -7.266629 4.5337715 8.776165 2.2776709 13.478033 -18.691881 -5.0833116 26.570114 16.319674 -0.327899 16.906254 -2.9749186 -33.646366 12.492548 -8.694117 -19.073196 -1.5846114 -11.015966 1.1682414 -0.18911408 0.5196017 18.529922 -4.2165647 -5.282922 0.09672609 -2.0972188 11.1890955 11.058986 9.709102 6.1440554 -1.7050165 7.276766 4.531574 -4.988556 -5.0337415 1.300392 -5.7254443 -15.702412 6.55603 -2.7532425 14.580874 -5.354533 6.5616384 23.26732 12.112586 -1.9442064 9.479091 9.303113 2.3598044 6.399778 -15.991674 -4.8269453 -6.9664173 -5.8635354 -4.0641556 -8.842299 -3.2792032 4.6677103 -3.4262955 -4.412597 5.5687175 9.565519 -2.986478 7.0882306 8.107861 -5.426729 -3.9221826 2.4244063 -5.050158 -12.846027 -18.021318 26.686586 16.758204 15.473552 -1.6271995 -13.021818 -3.0261912 0.95223683 3.9154534 -1.3561647 0.5566838 -4.68604 21.10899 -9.141189 -2.0330915 -11.444237 -2.4736276 -0.536173 4.8201575 1.5153294 7.379314 3.3163123 -7.7496853 -0.56997395 3.6247997 -16.34963 -20.91779 -2.2539225 14.989656 4.6553216 0.47118697 -4.6608744 5.926605 -5.8960714 -12.645255 2.0410864 -0.97654945 0.17765789 19.75592 -12.279744 -2.9637392 -4.408279 10.958584 18.58236 14.267775 2.6934707 -16.003485 -7.4553075 16.056185 -17.70517 15.622917 11.537331 -17.78219 8.019298 3.8371553 5.0558333 -18.984474 6.6083326 30.261005 13.1597805 -1.3925258 -9.136411 12.634001 22.885328 -10.396534 -6.7212896 -2.860785 13.399424 25.88331 -12.039392 -5.7623115 6.366366 -17.086687 0.02182217 19.129768 -2.8918657 -32.834293 7.512999 -8.468692 8.21227 20.39373 6.9333835 4.6407743 -16.275103 -12.6125 3.5297942 -4.4515133 -8.720225 20.562548 -9.171981 31.923748 11.522956 -7.624934 -10.245403 1.6568521 10.415632 14.733153 -7.33416 0.3056633 0.94867444 10.786144 5.50097 -6.2380133 8.953039 2.1699176 -4.94271 -21.005749 -7.7247305 6.740308 -8.230157 -7.940627 4.5661683 2.2260237 2.87393 10.180964 1.3650458 1.7995257 5.6351476 -14.287392 1.9667821 6.886596 -5.67925 -4.154668 -3.6858792 4.810774 -14.810169 6.5050454 10.907437 -1.5751072 -2.407607 -3.5275128 -4.556602 8.3776045 5.5130177 -4.3129125 11.227185 -4.380661 -2.795039 4.088001 4.3475766 -1.3569553 10.9911 -1.7699895 -10.033023 2.1095762 -15.7102585 -7.9161997 0.94961315 -10.410898 -9.431807 10.848243 -6.2182026 7.2202168 -10.696066 11.207721 16.144928 6.194604 -0.60158056 -10.462089 -1.1478066 0.6516179 1.8885285 -4.9291787 -9.249714 0.39239463 -15.1186285 -12.434646 -0.51230145 10.102641 -0.75606275 6.435831 -2.8855915 -4.04034 1.6915245 3.980637 11.788571 5.1354256 4.0473576 -3.8947737 0.45747617 4.867641 -19.002176 1.7528993 -10.20879 -2.0595286 -14.217852 -7.336846 9.82874 -13.151538 0.8250127 2.760512 2.7681303 5.6388855 10.039988 10.800944 -6.2785683 -1.1992168 21.80314 23.32009 3.9691806 9.970489 7.0400553 7.738548 -1.6185657 -18.73178 -13.044822 -10.728321 10.637207 15.825791 -15.773221 1.9465352 -1.9988282 19.59582 6.3766284 1.1411598 -1.2372094 21.30698 -3.5650055 5.4000044 -14.195335 5.5000043 -6.0917797 9.177864 7.94646	Swertipunicoside is a C-glycosyl compound that is the 2'-C-beta-D-glucopyranosyl derivative of 1,5,8-trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone; isolated from Swertia punicea. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a member of xanthones, a biaryl, a polyphenol, a C-glycosyl compound and an aromatic ether.
21703573	1.4919405 2.0267782 1.1742389 -2.9812977 -2.9630916 -3.096172 -0.56869537 2.399118 -1.6737998 3.2008827 1.3126721 -1.4580284 0.75534713 -1.4112911 -1.5948737 -2.876051 1.0597687 -0.5304765 -1.2259047 0.9868532 -3.3238502 -3.8337312 -3.309286 -3.9497108 -1.6054448 1.3621432 2.3767722 3.264175 -1.2032726 -2.9837067 -2.853551 -3.7740252 0.41043264 1.9832317 1.5129445 0.82838845 -0.26824722 3.455707 0.25223458 5.3443704 -1.9190987 -0.9969878 1.9655807 0.31307542 -2.401741 0.84713817 -0.16822389 -0.2864089 -2.3560855 0.3785767 4.0935526 -0.23056868 2.672581 3.2225344 2.9143546 0.6531615 1.0741872 -0.8240015 -0.29873094 0.37242717 0.83133197 -1.7603892 -0.6884377 1.7269589 -0.60242015 1.7105938 1.7330984 -0.80469275 3.0728288 -0.66514266 2.3471646 3.3975706 -3.2227526 -1.3928733 -2.6879354 -2.051571 -3.3019981 -0.54754287 0.022015408 0.9689411 -2.53641 -3.626971 -0.977129 0.40038034 1.7002379 -0.9569262 -0.8731262 3.033941 0.31812721 0.75704366 -0.7030729 2.9634976 0.050146654 2.4978106 -2.0237076 0.36346313 1.765093 -1.5755423 -1.2907864 -0.5093852 2.3662837 -1.2903935 -2.7451026 -2.5549476 -2.9746456 -0.3415199 -1.618364 -2.165968 1.2767277 2.1877499 -0.5481929 -0.7624737 -2.8560975 1.2797906 0.33394238 0.13227212 1.65247 -0.8030611 1.4379495 1.5835512 2.6374547 -1.5410659 -1.1702842 -1.708517 -0.24026623 -2.4364152 2.192782 2.816556 0.1641857 0.45841628 2.5139155 -1.3069075 -3.334479 1.332131 2.100257 0.99932235 0.40561074 -0.5898016 6.1855607 -0.07904432 -0.72937185 -0.19481698 -0.3457242 4.170227 3.6813571 -5.1265626 0.5089615 1.904021 -1.0554154 1.5782995 -0.528451 0.47248018 -3.7295985 -0.6575217 1.4757999 0.101845264 3.3093016 2.6075256 3.040281 -0.42048785 -5.419301 2.2055793 0.03637237 -3.4863362 0.06765437 -3.860953 2.2005444 2.30084 -2.712769 2.0517612 -0.43831897 1.0026191 0.62113357 0.70221645 0.566639 -1.0861285 3.45454 2.5161731 0.4854926 -3.155205 4.0696898 -0.21677758 -2.19902 0.5847553 2.0753658 -0.7608622 -4.3849497 1.383153 1.0075922 2.5283983 3.7184284 4.6190968 0.47840703 -0.27256975 -3.8889532 0.29039615 2.6928306 1.8880908 0.5207164 -0.8829747 -4.421078 -1.3095902 2.0139184 3.5253413 -1.404005 -2.0831144 2.044919 0.8288046 2.2689807 2.4119868 -0.6715537 0.60049236 -0.12015948 -1.9130417 2.8692248 -1.6094388 -3.4645803 -3.1320817 3.1158655 1.0421156 0.6445761 3.0921626 -3.0004663 2.7468467 -5.7004485 0.5291238 0.5109634 1.9333695 -3.0476117 0.547403 -0.10653953 0.925349 -1.6516119 -2.5981853 2.05682 0.5243077 3.1789644 -1.5541338 -0.50970405 -0.2799754 2.4075627 0.33334407 -0.88388103 -1.8129683 1.3215853 -2.3201547 -0.13287745 1.525723 -1.3308735 0.29479083 3.2476501 1.7044604 -1.5607207 0.8366807 -0.1420695 0.38790575 3.53867 -2.1618805 0.24806353 -2.2057192 1.5229679 -3.3499875 0.5862629 -2.1836474 -1.1516997 1.5448604 0.10677501 -0.35744777 2.1832747 -2.0483627 -2.8832293 1.67787 4.278372 3.8259528 1.1658431 -0.38470894 1.0606385 -0.36486664 -2.110584 -1.203383 -3.536934 0.5853889 -1.2493457 -1.7980266 1.416019 -1.0207452 0.1845607 -1.2829676 1.5830119 0.1573945 6.043225 1.0413042 2.1901178 -0.4313606 -0.16884978 -2.8265707 0.6715594 0.39341986 3.4470894 2.0983183	2-methylideneglutarate(2-) is dicarboxylate anion of 2-methylideneglutaric acid; major species at pH 7.3. It is a conjugate base of a 2-methylideneglutaric acid.
11157778	-1.5668292 7.7108006 -5.600039 -5.135281 1.1872543 -16.064293 -9.876296 5.2625318 -2.034843 5.378337 11.066699 -13.098911 3.5620966 21.589981 12.665208 1.2348627 11.678615 2.3056567 -19.835688 10.889179 -7.5146046 -12.809561 -0.857532 -14.083486 3.3455865 1.5473717 1.563765 18.490553 -4.5440125 -3.8809817 -0.13518524 -3.5083346 8.522956 10.058283 2.3258364 4.563512 3.3526263 4.756336 -2.807887 -3.9544988 -6.2774205 4.486736 6.466487 -10.747452 3.5627973 -8.643016 14.602461 -8.189183 2.4071827 14.304032 12.511069 -1.9085355 6.948608 5.9071207 -2.7034383 6.342682 -13.622687 -5.779346 -4.840935 0.1452359 -6.102997 -3.3721826 -7.1085005 4.201346 -2.4517353 -4.5558686 1.5932847 7.266865 -3.8801086 6.965301 6.516177 3.4514701 -1.3707522 0.8337566 -2.2123435 -11.494625 -15.841675 18.797552 17.681984 13.415614 3.197621 -7.5379977 0.7903364 1.0536485 1.3402605 -6.2617617 -0.21138442 -8.389507 20.165361 -8.629213 -0.6968972 -11.250989 -3.061242 2.6062355 0.23541766 2.1607888 2.584407 2.3525074 -13.159708 -1.4124706 1.1870707 -16.669863 -17.50672 -3.4928465 14.473238 3.5191274 -5.2089224 -10.115475 2.3959978 -1.4707779 -8.450312 -5.1324735 -2.6751666 -2.4041128 15.612204 -12.140042 4.8293934 -2.4207141 5.866627 14.362583 7.052255 0.6678025 -10.292295 -6.2979093 18.631752 -15.23939 12.14838 11.204347 -7.53351 4.900614 6.418063 2.9354684 -17.785145 -1.2731354 21.797762 13.330347 -2.11227 -5.7402644 7.488002 16.490019 -6.920272 -2.8206322 -2.9022279 9.554639 18.003954 -14.230983 -4.540716 0.1302804 -13.908535 4.3196406 15.110407 -7.6700864 -26.17628 5.3510847 -4.5872355 2.836648 13.641778 0.94369566 -2.5295522 -16.336098 -7.9134555 1.0141408 -4.375821 -5.619801 9.405984 -5.474572 21.709658 7.985791 -7.409348 -12.157609 -3.929958 2.9639761 13.736229 -2.9622135 3.0797698 -5.283515 6.0039067 5.4217305 -7.3040776 9.426334 10.607048 -2.257301 -19.465845 -6.522466 7.9814057 -5.488535 -12.231658 3.5235374 -1.78534 5.8417673 9.833199 -1.4628595 2.171538 0.7856513 -14.555957 -0.9704712 9.554385 -5.196041 -1.3806243 -0.21748936 5.4258857 -19.019262 5.8029695 7.2853417 -0.5713628 -0.6136083 -2.1081069 -4.8299913 10.459019 5.2546644 -0.9438972 12.295779 1.187931 -3.5634618 7.7840166 3.5140414 -3.5115802 3.4072149 -2.2151175 -9.129423 5.5205736 -16.029978 -11.491787 -2.073842 -12.803898 -5.396904 9.009052 -3.8254173 0.5365137 -8.2992325 9.99256 16.527813 7.7573037 -4.513138 -6.7084103 2.0077655 -4.292429 3.1524866 0.14947706 -8.053527 -0.9612802 -12.365734 -11.346498 1.7544838 1.5855159 -6.0518856 5.6557093 0.3328207 -4.7049365 -0.12223223 4.5876813 15.726241 2.0134346 3.73554 -6.200054 -0.5324624 8.306947 -13.671679 1.005562 -8.289181 -2.7513466 -8.965739 -12.131044 4.068675 -18.81894 -2.8690479 0.6045511 1.4207869 2.0318367 9.175291 5.5555897 -5.75977 -0.9646474 22.151615 15.879032 -8.644188 7.8936334 10.214063 2.5529058 -2.3513398 -20.29321 -13.164548 -7.830053 12.159723 11.134311 -12.974611 2.6423066 -1.6859668 16.147406 5.025465 -0.47033888 0.47247022 15.533385 -1.3896658 1.8624038 -11.6962805 9.8089075 -8.918663 3.9616652 9.256373	Guangsangon M is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and trihydroxyflavanone moieties at positions 5'', 4'' and 3'' respectively (the 2R,3''R,4''R,5''S stereoisomer). Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a trihydroxyflavanone, a polyphenol, an aromatic ketone and a member of 4'-hydroxyflavanones.
52921824	5.156803 8.880985 2.056254 -9.805819 -0.18476817 -6.9329534 -7.318606 4.87054 -13.927409 9.431719 15.682626 -11.291996 5.860343 -0.9492545 0.6430809 -5.783076 4.11367 10.551436 -15.882341 1.0359801 -2.7243643 -2.371524 1.7416024 -17.782694 -5.984542 10.811387 1.9285247 16.35683 -8.668976 -8.322539 0.6323603 -8.281976 -3.8794594 7.438011 17.133017 11.465656 -3.900326 18.752417 -1.6876142 10.556833 1.1951816 -16.339062 -2.5437965 -2.4286165 -14.637038 3.1106703 -2.2014441 3.7528877 -3.5530019 7.8726315 12.329421 8.837744 11.322883 10.099557 4.865026 -11.196991 -1.0760446 -0.07402165 2.01558 -6.3266087 -0.7334971 -16.823843 -1.1003329 20.604527 7.6957455 1.4760455 0.5764305 -1.1978514 6.830128 -12.46397 4.4165277 -4.692108 -6.0287085 5.7412043 -1.9253433 4.0510116 -2.5107605 12.285499 5.5363364 2.8353238 -8.176182 -0.12137622 3.752406 16.103851 3.41501 -0.8987307 -0.13107872 1.1568234 17.674364 -13.013161 4.089419 8.114002 12.91323 -4.3316283 -1.6562921 -2.676518 -0.49151692 0.45429456 5.463125 9.764282 7.28805 4.6079936 -8.570251 -1.3043855 -14.02979 10.38279 0.7588746 2.6289809 7.991317 12.959869 -7.293448 6.5692363 -16.189417 -6.5055 -1.037824 1.6275057 -8.796405 10.648792 10.455153 15.791094 21.655846 3.41478 -0.07782258 0.6061267 11.913149 -28.061237 12.459031 19.798025 -4.549826 14.419291 17.209776 -13.610241 -6.0235996 4.2366447 11.953338 -6.6549735 7.2903194 1.9059331 19.302204 3.5017643 -7.570349 1.4327705 4.0647326 7.290513 15.160983 -24.717978 -8.079756 17.012934 -13.13284 -0.39622706 0.96645874 -2.8503566 -13.81863 4.228213 -6.498427 4.6156387 3.0787132 14.996433 23.417465 -3.160324 -16.695467 7.6486516 -4.694153 -9.412796 14.750242 2.7887464 4.853 17.019995 -5.5991077 10.599885 2.6807492 11.729343 -1.6208696 4.4069834 -1.5141697 2.4679537 20.04026 4.8812523 -15.639 -12.943169 1.0940413 3.6503294 -6.879471 0.64087546 12.721088 5.7916327 -5.4688416 -1.9978647 8.107101 13.132512 3.1739526 18.376286 -1.4126738 -2.329724 2.3173993 7.383321 6.7927847 9.073922 10.415746 3.9986224 -5.055162 1.7332006 4.211829 1.2863704 4.7251472 -11.402598 1.522258 -5.2001524 2.7497528 -2.9607248 -7.2774105 2.9418702 11.662211 -16.616865 5.2948484 -6.063187 -3.3191743 -8.948171 11.808437 -7.4563994 -6.880086 14.520191 -9.979438 6.573204 -28.208494 7.3868484 -11.712358 -2.2545779 -9.2270975 10.814843 5.1143417 2.5386 -4.76928 -7.987242 2.652611 0.84759605 17.571337 -2.3880968 -11.042392 -5.104075 -3.8677766 -4.1282163 3.8149214 -3.2838438 0.9975136 7.5294127 -0.10667652 -1.3560792 -7.174369 18.28138 12.934322 0.16429672 -2.6073337 3.4915996 5.5362267 -7.889797 13.932093 -7.915907 -14.38985 -9.263824 5.562541 -8.501085 -4.623657 -6.943995 5.4732623 1.7792627 7.7938776 -9.974133 13.439084 -4.329351 -9.702261 -4.597719 0.5778283 4.4143767 -3.559465 20.623085 -4.1760974 -0.64112437 12.873882 -8.704537 -11.203463 5.870062 -5.659781 -0.27288717 12.290228 11.412404 2.7830894 -5.431221 10.962706 12.070281 9.5760565 2.870763 8.152128 -0.25508988 7.0059533 -4.947506 7.417922 0.42377567 3.5979095 5.0261645	(16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid is a very long-chain omega-6 fatty acid that is tetratriacontapentaenoic acid having five double bonds located at positions 16, 19, 22, 25 and 28 (the 16Z,19Z,22Z,25Z,28Z-isomer). It is a tetratriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoate.
158755	5.016705 4.766768 -1.8277444 -1.8096787 -4.972065 -1.7726976 -4.6337132 -0.4222449 1.5660353 7.237078 7.1065025 -5.1381755 -1.0656829 11.409304 2.5299144 -0.77235854 13.370584 -2.0021248 -7.716312 4.108362 -3.0275283 -9.150555 -6.010937 0.10389373 -7.397801 1.1740475 -0.037039757 12.484349 -0.8572384 -5.08414 1.1313093 1.5016701 -1.1952296 5.9862947 9.629821 0.26720423 -0.7434895 3.6668153 -4.160026 -0.825985 -4.0024605 1.8260801 11.54174 -3.1798465 -1.7311994 -2.5447545 1.4487395 -1.7159842 -1.665473 3.0343752 5.713727 -4.8411126 4.957862 1.6652545 0.62587744 8.721304 -1.1725924 5.7895217 -1.4700993 -0.6041888 5.4424715 -4.978527 -4.1839547 10.540616 -2.7391183 -2.6405494 2.1139183 4.415087 1.7618458 -3.33949 -3.7702706 1.6992967 -5.7960067 -1.5733969 4.02434 -3.7579863 -1.8752784 9.640934 4.8390536 5.388168 -2.3212247 -1.0833647 -0.29583257 7.1609225 2.1242118 -3.967585 1.1276312 -5.48525 9.027879 -3.8819551 2.786674 -0.94328314 -2.7289314 2.064138 -1.0678952 3.7015715 -0.09469526 3.1632996 -4.7425656 -1.8796511 1.8032128 -9.477867 -5.651426 1.4448055 4.837557 5.4501534 -5.0886993 -7.431596 -2.8097303 6.682256 -6.4439416 3.2435403 1.8512762 -1.885851 4.2374773 -4.5000024 -0.8363799 -2.6690102 5.1522245 7.700898 2.8475177 2.3796563 -2.3750877 -2.157362 7.862994 -9.421487 7.3130307 0.44775695 -3.1190717 5.560199 1.2257625 -0.6467523 -7.738236 1.1236495 8.256508 3.6832178 3.1864445 2.5920072 6.8834405 7.733345 -5.2489443 -0.18335442 0.73168033 4.216693 1.6472158 -4.6724305 -6.793792 4.33577 -4.6549563 -0.727513 -3.8895931 -2.5203946 -7.250365 3.7932754 4.917506 -2.8531988 1.9806105 4.275161 5.7084627 -4.6146193 -2.9976504 3.63746 -3.8483622 -2.8690014 -8.885579 1.1638808 7.6742463 2.4699445 -4.478466 -3.7801034 0.13319887 5.3471074 -0.1233246 -0.4173005 -2.2705593 -3.2836103 -1.3311307 4.0814238 -0.6470723 3.4985118 -2.287955 3.444373 -6.014112 -1.0106175 4.7708745 -1.0615168 -7.7351146 1.3475426 2.3009145 1.4679601 6.7801404 3.934109 2.8087952 -5.2960954 3.2703128 0.9808072 7.1364207 -1.8367376 2.2762172 3.4116073 2.8453763 0.12953505 4.341112 6.6844945 1.6125028 3.428761 4.1889744 -1.8982971 3.3251822 3.829106 0.45636687 2.267542 -3.8803413 -6.05219 3.191554 0.90260196 0.28672582 -2.794924 0.7802237 1.9290589 4.895636 -4.215426 -3.6275568 0.3648977 -0.7285228 -6.0768127 -1.6779846 0.46680275 1.1116445 4.3355384 -0.74588555 0.99789906 5.6392465 -3.881196 1.3592001 1.8011215 3.13281 -0.8876374 -2.24992 -8.772546 -4.4696574 -1.0775605 -4.465837 0.6190975 -5.469897 -1.1412898 -0.22522761 4.539152 -3.378711 -4.018531 1.0879393 2.311896 -1.9677968 0.47005653 1.0608522 6.1562204 5.6551523 -3.6595984 1.8018472 -0.96942234 -6.4945474 1.2663453 -6.261234 -1.2076833 -5.230589 -3.699817 3.5951893 -0.09680615 4.573185 -1.4849919 0.49504796 -2.22685 -2.6107857 9.348805 4.5946817 -1.4876924 -0.7151191 4.652953 -1.1174814 -6.0911975 -11.817944 -3.1655285 -1.430968 1.9006201 -0.73057437 -4.885172 -10.268785 -0.32604975 9.252597 4.529828 3.5883806 -0.7456078 11.674883 3.9171538 -3.51126 -9.310256 2.9072402 -1.9691724 1.1826931 6.2062674	Oryzalexin A is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing additional hydroxy and oxo substituents at the 3alpha- and 7-positions respectively. It has a role as a plant metabolite.
5353431	-0.8223282 2.1530256 -2.597403 -0.9227095 -0.83159244 -2.8983734 -4.414331 1.8455023 -2.4710145 2.442627 4.721702 -3.5627394 2.6023557 3.6039624 2.181781 -3.4579208 1.413846 0.67989194 -7.7779293 2.8889666 -1.9825461 0.04043712 0.38974282 -3.9061573 -0.76939917 -1.1150601 -0.25696388 4.7527914 -3.616501 -4.1618295 -1.1399435 -0.5452639 0.6669346 4.5302176 2.0756984 2.5069654 1.1452426 1.6615288 1.2429521 -1.947597 0.03858292 0.6031711 1.9896876 -1.5705999 -3.6413922 -1.2390172 5.6641397 -2.9578018 -1.9919481 1.6975868 4.2369957 1.4723485 2.6198683 2.825615 -2.6393073 0.38445023 -3.2498791 -2.6864724 -1.9338065 -1.474335 -0.31206435 0.23162413 -0.94833094 1.5025289 -2.979657 2.6480722 0.57472044 0.3473211 0.042633303 0.9159557 2.0561748 1.1396325 -1.0319929 -0.1951721 -3.5070438 -0.5219443 -4.0042715 3.7908337 5.4704933 6.140138 1.877615 -1.1927772 0.75919837 3.2612746 -1.9826862 -1.5180868 -1.1425463 -0.90924084 5.059922 -0.98319787 -1.3362306 -4.775466 -1.0298921 0.8832964 0.7765191 1.1550442 3.356446 -2.0617328 -4.0856113 2.0201857 -1.6317756 -1.4567995 -3.1323836 0.5955018 0.9434539 1.285614 0.10957238 -2.8496976 0.7093629 1.8300564 -4.112799 -0.56862825 -1.6380706 -4.106811 1.5127236 0.21256939 2.229216 2.117205 -0.9243947 5.329482 1.5701115 -2.0628836 -0.74284565 -2.6156037 4.1921782 -3.5404494 4.2221646 1.7453202 0.4464119 2.0479832 3.9061203 -2.2256625 -3.4719033 1.0688746 1.9707016 0.030898623 0.56651723 -3.448162 1.2099167 2.9608023 -1.4757462 0.79107356 1.3110652 0.28605545 6.4946604 -3.6907573 -4.229767 3.2459826 -3.6350837 -0.6468761 4.1404963 -4.879432 -3.2534115 0.7358202 0.0028683692 -0.14870255 -0.30138016 0.8937858 -0.1903849 -2.1302426 0.14111707 -0.07536292 -2.103078 1.3271959 3.09204 -2.5266645 4.9172993 3.4584384 -2.2551546 -1.9318924 0.2747209 0.46037504 3.562444 -0.94703805 1.6986414 -1.3610654 4.2176 -0.030601703 -2.9585648 -0.736064 3.5263045 2.3226116 -1.6721933 -0.87412 1.2136914 2.0996935 -4.563502 1.7030556 -0.15999241 0.60152936 5.537496 1.3619367 0.0060241334 -1.011242 -0.6823268 -2.0571613 2.4913404 0.012561281 1.6362528 -0.40989706 0.9440823 -5.915585 2.3397083 1.9275534 0.67807305 1.0911239 -0.32258287 -2.2265077 4.3497252 2.3153234 -2.1559546 5.4957323 1.4182067 0.960528 4.1592994 1.0899343 -0.8563862 2.8182921 0.2429865 -0.79736125 0.9711786 -4.1583114 -4.692 -1.2862599 -3.783011 0.8479041 2.690324 -1.4229501 1.8305311 0.59895325 1.6340765 8.296615 0.9768387 -0.7109887 -1.242134 0.065884046 -1.136169 0.8707206 -0.9116481 -1.3110538 0.65384525 -4.1047115 -1.3611941 -0.21135262 -2.8628623 -0.5393917 3.9465418 -1.1560417 -4.615215 1.5603949 -0.74854064 3.469222 5.150375 0.3346875 -2.645734 -0.25762427 2.25551 -2.3411896 0.15381582 -4.3048234 -0.29961634 -0.8910629 -2.774378 0.82257354 -2.6040852 -1.6790679 1.176476 1.4871734 0.5267606 2.5168247 0.9241656 -1.7607045 0.2360181 6.6205173 5.7952785 -3.3841066 2.56152 5.4652553 2.2939963 -1.8609669 -5.8744745 -4.1389914 -4.6848927 4.9478035 3.8956156 -1.6311884 2.0423806 -0.5887044 3.7103188 1.9802065 3.097789 0.22582327 4.5510244 -1.6567702 0.82882607 -2.1167824 0.13855608 2.3557782 1.8997527 2.183776	(E)-3-tosylacrylonitrile is a nitrile that is acrylonitrile in which the hydrogen located beta,trans to the cyano group is replaced by a tosyl group. It is an inhibitor of cytokine-induced IkappaB-alpha phosphorylation in cells. It has a role as a non-steroidal anti-inflammatory drug, an EC 2.7.11.10 (IkappaB kinase) inhibitor, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a platelet aggregation inhibitor and an apoptosis inducer. It is a sulfone and a nitrile.
65072	-0.53475964 2.439574 -1.5234001 -3.776568 0.9482952 -4.4867373 -0.75999534 3.3735476 -2.8284729 1.9221811 2.2404037 -5.5850368 0.8037417 -3.472178 -1.7230701 -3.3307886 -1.1056304 -0.5381315 -6.220218 2.258484 -3.7384462 -3.6895866 -1.8510611 -5.747399 -0.99146014 3.0556014 1.7461145 1.9209205 -2.8407698 -4.3742185 -0.43675327 -1.8114561 1.0680504 4.5175643 2.2541625 2.9517763 -2.2662382 4.5921617 0.8848859 5.324987 -2.8597543 -0.9532479 -1.472048 -0.913061 -5.758233 0.3503431 -1.337702 1.3754386 -2.4184601 3.306519 2.6725664 1.5619572 0.5664001 2.414907 2.4624672 -0.9102389 1.4901717 -0.17644706 -0.15312293 -2.5319545 -0.34906995 -2.6842258 3.5006893 3.5649996 -2.028008 2.329971 2.2829392 1.7299812 -0.7838781 1.1907203 1.6143167 2.3778796 -4.3692923 0.79062 -2.0179665 -0.6812515 -1.5294411 0.4624871 0.68959713 3.7307727 -4.620176 -3.0308323 -2.076789 3.6814337 2.6840205 -2.2466166 -0.48887655 2.415124 3.4056494 -0.46246397 -1.0380888 1.5484422 -0.18799484 2.8723385 -0.7240721 -0.05269768 0.53518546 -1.8692268 -1.0695472 1.7435285 2.9315255 1.9629377 -2.3395386 -1.3181561 -1.1910151 -0.7303491 -0.09113244 0.39555126 -0.20910172 2.8830843 -2.2601955 -0.61839086 -3.6995482 0.2902582 1.6804343 -1.4291536 2.004504 2.214257 1.2518288 4.3725944 1.9491404 0.16212535 -3.9182675 -0.4899339 0.17572254 -3.7448423 4.5814934 4.5056334 -0.48248228 1.2244949 5.9440637 -0.8291533 -2.3717618 3.1158586 3.5369806 -1.3425516 -0.97279984 0.7454711 7.6266847 -0.13041417 -0.6604078 -0.99600255 0.9936755 3.319403 5.5534434 -5.9434953 -2.7511127 4.699107 -3.7324665 0.918636 2.0893002 -0.4673751 -2.0002642 1.5450816 -0.8555777 1.2528195 5.273359 3.1448648 3.8921988 -1.4087081 -4.681765 -0.50797105 -1.574079 -3.388177 2.587994 -3.2623837 5.8568068 3.4161127 -2.776588 0.19227025 -1.3125231 2.4594448 1.3577664 0.09434805 0.28631052 -1.5001863 6.834267 3.6676097 -5.395173 -6.874995 2.975849 -1.8108418 -3.6878273 0.65132624 3.9217868 2.9864247 -1.7458481 -1.0360911 3.042722 2.7245026 4.2528744 4.5253377 0.623266 -1.7357696 -2.619033 1.6411855 1.8512006 2.3147504 1.9339942 -1.3011272 -4.53151 -2.0600028 1.1413279 2.567537 -0.512966 -2.397572 2.2766535 1.2759932 2.2125907 2.207021 0.21693172 1.2090595 0.73846006 -2.0031023 2.4334655 0.89450324 -3.785944 -0.22474386 3.4561882 -0.06804088 -0.77853096 2.3483586 -3.3120263 2.8132207 -6.977825 0.87119216 -2.9948027 0.533307 -3.803154 3.2705317 -1.0823872 2.5028927 -4.651938 -2.258483 0.967006 1.7618912 3.885062 -0.6605019 -0.13905635 -0.52579266 1.4467585 0.7259809 0.096241914 -0.110358745 0.3278073 -2.1464076 0.50999814 -1.6579545 -1.934427 1.8212378 4.896644 0.57392764 -1.1456467 2.4992456 -1.7303917 1.1407844 3.8358982 -4.130524 0.32515973 -1.0267854 0.33081526 -4.2289615 -0.44747555 -1.077059 2.1451979 0.3415938 3.202181 1.8109282 3.864784 -2.14206 -3.04255 0.16384783 2.830793 1.990819 2.5245194 0.17596138 -1.2723757 -0.9583485 0.26722968 -1.4096764 -3.200552 -1.5917466 0.1423123 -0.4677117 4.14408 -0.92420167 0.7710018 0.9024159 2.248685 -1.1040046 6.09494 -1.8730996 2.0492725 -0.6896109 -0.19766632 -4.4797263 2.3917022 0.9097668 2.9611375 2.8757677	L-homocitrulline is a L-lysine derivative that is L-lysine having a carbamoyl group at the N(6)-position. It is found in individuals with urea cycle disorders. It has a role as a mouse metabolite and a human metabolite. It is a member of ureas, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-homocitrulline zwitterion.
92136	-0.4563184 1.9852339 -1.5699592 -2.601177 -0.7042033 -3.8597984 0.30323678 2.6360033 -1.4801264 0.59362257 0.7996323 -4.7174673 -0.08056401 -1.0290716 -1.5026841 -2.0683644 -0.19062728 -0.14437544 -4.769576 2.284677 -2.6449509 -3.2987149 -1.3561418 -3.9959266 -0.94649345 1.7790883 0.6247805 1.3975867 -2.2003596 -3.622838 -0.66623986 -1.2427803 1.7664505 3.7174516 1.7019389 2.8226647 -1.3003151 3.6200128 0.5794604 4.2342296 -1.9576164 0.1652699 -0.47875556 -0.79569745 -4.7951245 1.0077497 -0.8430712 1.4086953 -1.6779364 2.5183206 1.993693 1.1027853 0.4227837 2.6607895 1.8301655 -0.05881584 0.47638902 -0.20605287 0.3520087 -1.6881084 -0.4590304 -3.5863214 2.743962 4.304461 -2.3169954 1.8894022 1.7025201 1.0806657 0.51202285 0.6921643 1.6996548 2.3288424 -2.8041258 0.31590906 -1.7176687 -1.121423 -1.529363 1.1434901 0.30387533 2.4652472 -3.0130403 -2.4490829 -0.39930072 2.537999 1.7689412 -1.9403588 -0.58048874 2.5153823 2.5818825 -0.511697 -0.5848573 0.9782681 0.3862362 1.9781917 -0.20564014 0.74720323 0.4736719 -1.251596 -1.1992304 0.57464814 1.7279184 0.8293442 -2.276955 -2.1263163 -1.8215307 -0.011540897 -1.2406301 0.5215421 -0.30709428 1.478285 -1.1846484 -0.39734507 -3.0424109 -0.41133982 -0.2323851 -0.96026665 1.5963953 2.1433482 1.3710964 3.35971 1.1389878 0.8235901 -3.283447 -0.85993004 0.22729993 -2.199157 3.3826363 3.9693065 -1.2493211 -0.11052342 3.9019468 0.03292182 -2.1471446 1.4401102 3.392432 -0.30374056 -0.354201 0.83023715 7.1504545 -0.40500876 -1.1713496 0.41564655 0.56934524 2.951014 5.016077 -5.598636 -2.7387629 3.1435084 -2.2750463 1.4003935 1.3210039 -0.9733422 -3.8383608 1.1552342 -0.17464572 1.6011456 4.436727 3.1978123 3.7839699 -0.60852396 -4.51246 0.58605015 -1.1148199 -2.4674063 0.67570955 -2.9879277 5.4361234 2.5126626 -1.8724078 0.82407916 0.24822792 2.0950928 1.4753879 0.33144325 -0.55303615 -0.5971913 6.6294117 2.9753153 -3.8089356 -4.632826 2.3987575 -1.93099 -3.934497 0.8078722 3.7360897 2.6415708 -1.9968388 -0.44736266 2.0210972 2.3519416 3.658916 3.8085346 1.1398954 -2.1962197 -1.4864101 1.1465311 1.6292634 2.0970244 1.3412719 -1.4398737 -4.045983 -0.31713462 0.9215003 2.0641897 -0.22852008 -1.6261128 1.8551731 0.3780553 2.1486301 1.695742 0.5699712 1.1386088 0.19251993 -1.6347326 2.6633186 -0.24738067 -3.4106264 -1.0278687 3.8757648 -0.3763783 -1.4859824 2.3748283 -2.9986665 3.0282733 -6.0739007 0.39648157 -2.515235 2.0059564 -3.1902575 2.4092364 0.3251403 2.0680952 -3.0846498 -1.9672949 0.51044744 0.87261736 3.0460658 -0.104497224 -1.4393238 -0.9286526 0.13149695 -0.15208721 -0.46855253 0.36615184 0.67834353 -2.4358819 -0.27559942 -0.97153425 -2.309421 0.5040399 3.7012115 0.80267817 -1.7887019 1.5484421 -0.8654637 0.095074296 3.6443336 -2.9228861 -0.33275053 -0.61542845 0.09886114 -3.539274 -0.14078785 -0.4684488 0.95207524 0.50843453 2.672866 -0.7219238 2.408354 -2.2099574 -2.1640494 0.378194 2.5219057 2.3895636 2.298887 1.4886293 -1.4985856 -0.9482935 -0.83915305 -1.6056538 -3.4457603 -0.27534896 1.1169971 -0.48024726 3.0627396 -1.2415379 0.5384334 0.28318417 2.7480547 0.15475626 5.1229486 -1.616246 2.7770982 -1.5054737 -0.8074641 -3.8277087 1.1527209 -0.0509933 3.26157 2.4137013	L-2-aminoadipic acid is the L-enantiomer of 2-aminoadipic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It derives from an adipic acid. It is a conjugate acid of a L-2-aminoadipate(1-) and a L-2-aminoadipate(2-). It is an enantiomer of a D-2-aminoadipic acid.
13019211	0.693299 2.5862277 -1.8283314 -2.2606287 0.24035022 0.46078265 -4.111646 1.9884732 -1.0649015 4.5526457 5.66704 -3.991187 1.4965047 7.329352 1.9370265 -3.0474966 4.349926 -1.0973455 -9.008117 1.8276265 -3.1191008 -2.260784 -1.7199372 -4.0939245 -5.0754066 0.18671463 0.4661435 6.0803785 -2.0539715 -2.4871535 1.6127543 2.6243937 1.7949349 9.466243 4.864935 3.59795 0.9562126 1.1012667 2.2955043 -2.331488 1.8303413 1.1022977 -2.229802 -1.3133194 -2.8991919 -1.569965 5.4754972 -2.6368635 1.3969982 3.860989 2.5433948 -0.47347444 3.8377905 2.544617 2.9651396 3.0342472 0.82926416 -1.2508606 -2.7054353 -2.7750542 1.5482228 -2.682269 3.4930758 5.07252 -2.2552855 -3.4974833 0.88747376 2.5309503 -2.2227564 2.8088996 -0.56634593 1.1509908 -7.8072867 0.3859313 -0.9970653 2.859343 -4.0958033 1.1161034 3.7805583 2.1300511 -2.3285313 0.34306777 1.8679111 3.4076712 -0.7950607 0.088811 -0.26729628 0.30414546 3.0836504 -2.7482245 -4.211873 -2.70233 1.7059485 2.0341487 0.7049184 1.9763781 1.0440336 1.7308036 2.276272 2.6827617 0.48468482 -0.9250032 0.12488079 1.1284844 0.3411985 -0.41501734 -1.0299447 2.4918578 0.70180887 5.220035 -5.5352693 -3.295998 -6.3255224 -5.0830374 1.671619 -2.316341 1.9073244 2.4041224 2.2104027 4.587919 2.2409346 -1.3002354 -2.259179 -1.0990053 3.6873274 -2.6653094 9.727619 1.434523 -2.3639004 6.1823587 2.9337606 -0.8519171 -6.088207 3.0399752 3.5401683 -0.47902313 -1.5042747 1.8549826 4.8991404 4.125065 -3.9741757 -4.359161 -1.0261823 5.0054097 3.3869581 -4.2174907 -4.0639057 4.7063713 -8.55429 1.445791 2.0835223 -1.042973 -7.632587 3.2737732 -2.1486573 -1.9306837 -0.13548738 2.309856 2.5974696 -5.7519684 0.16631636 -0.65810114 -6.1094155 -2.6738193 0.71191704 -1.17688 4.6928706 5.9114943 -0.035202436 -1.6148788 0.88008094 -0.9688732 2.4122047 -1.0348744 1.842296 -2.6355443 3.671555 2.3191056 -0.08813144 0.38759324 2.632368 -2.8448493 2.4848762 0.022342026 3.6138885 -0.86586416 -1.4332558 0.9016488 1.0964963 -0.49032223 4.7877297 -0.9747712 -1.8108748 -2.981453 1.7021983 1.0152888 -4.3533707 -4.66772 2.5417607 -1.3049792 2.5406716 -3.3235106 1.5037942 1.9618857 -3.720311 2.6509604 -1.8511719 -1.1869335 5.69 -0.75982726 -0.23178221 5.5763583 3.0532672 6.180663 2.5177953 6.884952 0.4466439 4.653175 -1.7424629 1.7892306 1.6015495 -9.426179 -2.5676708 0.20056371 -6.6325803 -1.0094557 3.3842728 -5.3138003 2.6592307 -0.74827546 -1.4496964 4.4376616 -0.61105967 -3.7815197 0.51984805 3.665118 2.2116158 -0.5337058 4.476685 -0.4262179 2.310672 -0.89308393 1.858198 -2.8428168 -0.59935707 1.902162 3.6130974 -0.5070995 0.03873092 0.8483913 1.4416758 3.1772184 5.220288 1.9667314 -2.7062697 0.31765938 2.1859932 -4.098828 1.2174165 -1.9916562 -0.20125407 1.1065267 -6.79531 1.0077496 -1.4149561 1.3126949 1.0754229 2.3914392 4.1600637 3.3302438 0.38485074 -0.14122416 3.4100568 2.706095 6.2978525 -6.106513 2.4466817 0.9127827 0.760514 -0.9581631 -2.7846024 -2.8352156 -1.8099575 3.2701101 2.4554691 -0.4019944 0.4361992 -0.59065986 1.9076918 -1.9049826 3.7470884 -0.13734463 4.0704994 -3.7009535 -1.3663331 -4.9932637 -0.012395218 6.512946 -2.0547676 -1.9013419	GS26575 is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a methylsulfanyl group at position 6 and a tert-buty group at the amino nitrogen atom. It has a role as an antifouling biocide and a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and an organic sulfide. It derives from a hydride of a 1,3,5-triazine.
3863551	-2.024216 3.7542808 -4.0206523 -2.0827727 -0.3173582 -7.891569 -4.5175953 3.3601608 0.016673923 1.375957 7.4369535 -7.0227456 -0.5963674 8.179386 5.549283 -2.9146903 3.3377845 2.4918678 -10.757395 2.7266161 -4.659422 -5.0742435 1.936033 -4.222539 2.084185 -2.3470027 -0.617648 7.191452 -4.351653 -4.091652 -3.3363154 -0.58922917 2.078155 4.3566885 0.23045449 5.406092 -0.8128418 1.7285995 0.5380631 -1.6303148 -0.37489083 -0.121245645 0.85489106 -6.0673614 -0.87049973 -1.9828669 8.832821 -5.0331287 -0.7988317 4.633918 6.3643484 1.3981838 4.097151 6.032665 -3.7770295 3.3683338 -7.140523 -4.3642855 -4.2338285 -1.9889541 -0.9642773 0.33644462 -2.746924 -0.78021455 -4.257203 1.1321404 2.0659945 4.665026 -2.6913466 6.902942 3.817245 -1.3202031 -0.10497403 -0.6971849 -2.5938 -5.5454698 -6.882044 9.464282 10.697166 11.029718 1.773448 -5.253777 -0.6780179 1.6530101 -1.5761149 -0.42294103 -1.8916221 -2.5510333 8.314065 -2.553877 -0.72166556 -5.813087 -3.8635693 1.0615577 0.21983539 2.9336245 4.4762454 -1.073133 -5.365219 2.1253705 -4.256519 -5.2259545 -8.456358 -0.8347185 6.075444 -0.3545702 -1.7161462 -4.3296337 1.8966722 -1.0745152 -7.4054737 -3.0239935 -1.4725902 -2.3015504 6.469805 -0.87805855 2.0412188 -1.5014589 1.0236897 8.758719 5.2627425 -1.4908911 -7.179963 -4.295525 8.989046 -4.0103974 6.862869 2.3459816 -1.0983539 2.6451662 4.3378286 -0.5726441 -6.5653806 0.651758 8.325046 4.1863885 1.0033702 -5.793904 1.6809503 8.391487 -5.017571 -2.1508815 -2.9392128 3.6325946 9.758018 -3.188455 -4.5060115 1.3852544 -5.3023553 -0.38398117 10.789867 -6.05207 -12.399065 1.0752664 -1.6535239 0.56033826 5.4827404 -0.32948676 -2.5987911 -5.9438524 0.046199396 1.639783 -5.203664 0.24784148 6.3256865 -5.049172 9.990332 2.9897995 -3.5094042 -5.696081 0.8612171 0.13397016 6.209598 -2.8408482 0.99937606 -1.4760035 5.7448845 1.6437216 -3.0254636 2.9290757 4.793093 0.9581531 -7.191532 -3.5990875 2.342656 -0.63706815 -6.6510534 6.483186 -0.45394778 -0.3363514 4.9570494 2.2927618 2.71588 0.16053537 -8.095069 -4.36124 5.3417506 -2.2497823 -2.2313905 -1.3649968 0.27196404 -12.51228 4.3110256 5.122114 1.5402322 2.798965 -0.27067733 -3.1236281 6.6381106 2.8530622 -2.207933 9.378134 0.4028669 3.2558906 4.809096 -0.44469935 -0.05648776 2.7262936 -1.8263909 -3.0444188 0.3869735 -7.8908625 -4.687992 -1.0756868 -4.9171057 -2.7573404 7.900832 -2.8886447 3.9067457 -5.50207 4.12969 10.146105 2.79332 -0.91457254 -2.7212424 -0.25951988 -1.8195796 -0.55771446 1.6339487 -3.2586803 -0.73111486 -8.621235 -6.596862 0.7769824 0.020387268 -3.2119937 6.591048 -1.6030422 -2.6081924 0.6356002 1.8426781 6.449567 4.7612925 -1.4949403 -4.396242 -1.5545696 3.182252 -4.6280017 2.6562672 -5.9335136 1.0846428 -6.9334 -4.4135885 4.4196615 -4.6791234 -1.4229968 0.79790026 3.5519352 0.46152842 4.9161315 3.8909898 -1.7549473 1.1909251 12.948009 10.574088 -1.953236 5.141115 3.339959 2.2896228 -3.3956645 -10.328138 -7.792715 -6.405851 7.8670883 8.506666 -6.828551 4.5925574 -1.1310129 8.120415 1.367585 2.8129234 0.19204146 7.5420322 -2.133551 1.6209171 -5.416772 3.0446324 0.75874186 3.8256736 5.723994	3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate is an organosulfonate oxoanion that is the conjugate base of 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, obtained by deprotonation of the sulfo group. It is a conjugate base of a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid.
10472	2.7514057 2.9944744 2.5609636 -7.9705606 3.4017086 -3.620526 -2.4221497 6.6049466 -6.5979476 3.9185584 5.4706593 -9.964439 0.5767831 -3.940353 -2.3314614 -4.529568 -3.08617 6.5300217 -8.867901 -1.822702 -6.053104 -3.4656541 0.47846812 -15.522322 -1.9469359 9.767166 -7.062778e-05 8.7295685 -6.4980354 -4.922327 1.8735293 -5.224993 -0.83989286 5.751529 7.1960745 6.1663404 -7.2251167 16.827837 -3.26543 7.9632363 -2.9673579 -11.78905 -0.2963751 -1.6208127 -10.598189 -0.34005398 -3.4503677 3.923269 0.16249104 7.7301974 6.827477 4.2551866 6.2278967 5.8503327 4.4649286 -9.288016 2.0925035 -1.9065313 1.5019925 -3.4242232 -3.0765474 -12.239271 0.8992672 14.045989 8.729797 -0.056849264 -2.440302 -1.8606944 2.5553877 -2.8373652 -1.1743267 -4.116695 -3.800438 7.5331273 -1.951811 0.2938612 0.8204823 7.129223 0.7987754 0.104385346 -7.597703 -1.8214939 0.7319966 7.447521 2.3546138 0.393985 4.4457445 2.887943 13.639748 -6.7737207 3.3481684 8.325864 6.806138 -2.5082648 1.4651664 -2.09953 1.0804652 0.017510092 6.7080154 10.1708145 6.097625 6.351855 -5.50431 0.33190048 -10.265177 7.1439514 3.3212802 3.4399314 4.9263177 10.254865 -5.2368956 8.378033 -8.17036 -2.3731961 2.0816987 -1.9511328 -1.3228054 4.1715655 6.689081 11.384103 13.409797 5.5099583 -9.2166195 -0.39712587 3.653884 -15.791051 6.782349 10.78993 2.0729737 6.306519 12.928537 -9.261964 -3.8661544 4.436458 7.0272384 -2.6876283 6.6166215 3.6712916 14.437332 -1.5498925 -9.100825 2.3401325 0.78398776 5.0402303 12.182886 -16.037113 -6.97798 12.832824 -9.123639 2.2047918 4.579002 -0.41518402 -6.149188 3.5650294 -7.372319 5.0475698 6.6313477 11.7587805 16.401894 0.33177197 -9.996368 2.001522 -7.2377815 -8.3863325 9.112123 2.8370986 5.9618974 11.010751 -4.269238 8.786695 4.9765935 9.710727 -2.075091 0.6068018 -3.2052827 -0.91200984 14.760517 5.2474833 -15.072543 -15.306625 0.58915293 1.6982853 -4.819638 1.2911398 8.000211 5.258657 -1.400466 0.433923 6.264323 10.320433 2.1302772 14.067159 -4.7047796 0.55624616 -0.95412636 2.3124225 -0.18411294 8.139317 6.614569 2.3248281 -7.9662194 -1.5361918 4.094616 4.2555323 2.1930773 -10.184108 0.58530873 0.11358029 -0.8429186 0.29504478 -5.3280644 -1.210553 6.55082 -11.3224745 -0.1842792 -1.8893096 -8.868094 -1.2589337 9.520841 -5.1265626 -4.404643 6.091502 -5.6550307 5.2241244 -20.557499 2.224015 -5.7951956 -0.3202355 -7.2584057 8.779236 -1.0126007 1.7245251 -6.5012035 -4.2284284 -0.25116438 0.46726283 12.635049 1.3101571 -4.3495526 2.665461 -1.5491041 -5.0530233 4.2250237 -2.7384987 3.9697552 5.3095965 3.9849372 -3.4838722 -4.6432133 8.65366 6.375629 -2.0454805 -1.3573685 2.665875 1.9804115 -3.874677 5.922619 -9.392894 -9.052531 -5.338103 0.80266076 -6.392112 -0.732334 -5.070674 6.824081 -0.72233367 1.110268 -8.921341 8.839667 -2.8056417 -6.667426 -5.123231 1.1426456 2.4962242 0.08104728 12.937781 -5.031756 -5.4566865 9.055776 -5.527442 -6.065057 -2.4790535 -3.9209683 -3.9389892 9.940081 4.199101 1.9601243 -0.106290564 7.2015195 7.3955717 8.517248 3.198026 6.0675673 0.8264495 4.406185 -8.542138 7.3651166 -0.8799436 5.0264544 6.3773065	Tetracosan-1-ol is a very long-chain primary fatty alcohol that is tetracosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from a variety of plants, including grape seeds, evening primrose (Oenothera biennis), pitaya fruits (Hylocereus polyrhizus and Hylocereus undatus), and the flowers of Arabian jasmine (Jasminum sambac). It has a role as a plant metabolite. It is a fatty alcohol 24:0 and a very long-chain primary fatty alcohol. It derives from a hydride of a tetracosane.
448816	-0.7221068 3.2457476 -0.35170063 -6.7632093 0.6723385 -8.715225 -0.24295244 4.879095 -3.5431356 2.1136463 2.8618658 -6.8209724 0.78324926 -5.5882783 -2.756532 -5.2738447 -0.5797836 -0.8209796 -7.291109 4.6182942 -6.706474 -6.1137986 -4.3306684 -7.3554106 -2.0781581 4.356506 4.713251 2.1853242 -3.6449068 -7.2142673 -0.81769395 -3.5302997 1.5132041 6.811237 2.753944 3.640524 -1.7122682 6.061018 1.1781268 9.389141 -3.4961925 -0.8800332 -2.145938 -0.4381612 -9.322827 0.53773403 -1.7130972 3.3352947 -3.9579074 5.2560325 3.9202762 2.68554 0.37678447 4.2572465 4.5843472 -0.5245481 3.212655 0.905976 -0.51798624 -3.0620549 0.16428384 -2.8281543 6.68516 3.6052415 -5.380023 4.093337 4.0611954 2.6790397 0.048762605 1.8382521 2.0013998 5.273738 -7.609935 0.08868191 -3.7156544 -0.9267934 -3.640575 -1.5857978 0.37960452 5.706271 -6.6406617 -5.325656 -4.230037 5.6246 5.1959543 -3.1867657 -0.20812602 5.0197997 3.0245163 1.2424586 -1.4616699 2.0966327 -1.671251 5.6353774 -1.1938949 0.6455284 1.4294739 -2.536622 -3.1058085 1.8766494 3.7461202 3.299302 -3.7127717 -3.1437454 -0.86303747 -3.430015 -1.1180297 0.18625227 -0.7489383 5.0138555 -3.4424903 -2.4385982 -5.6052885 1.5960269 1.5085512 -2.4357605 3.366732 3.7090836 1.4452331 5.46996 2.8815846 -1.0703778 -4.5867987 -0.5236283 1.7549404 -5.300195 8.010466 7.54984 -0.020101815 2.4513917 8.829162 0.5977464 -4.6381593 6.315942 5.9367723 -2.3312075 -2.387401 -0.37411764 12.440597 -0.11782269 -1.1790892 -2.5037112 3.0948906 6.0808406 8.379423 -8.744646 -2.6845112 5.9197206 -6.310741 0.9754333 2.3700747 0.07939328 -3.863348 1.9174576 -0.8173303 0.3740598 8.130123 4.4129953 6.61659 -2.735227 -8.508327 -0.5303622 -3.0153108 -5.3108573 2.4839306 -6.7195783 8.993152 3.6142766 -4.693866 0.08801347 -2.5374937 3.3487527 2.5762377 0.5792003 -0.11231793 -3.0344636 11.19051 7.9073787 -7.9822593 -10.262003 5.9351215 -2.835861 -4.2832813 2.9948816 6.319579 3.4288023 -2.669379 -0.1261661 3.8322546 4.5718865 8.087127 6.4499125 1.4956187 -4.203008 -4.5224075 1.9902391 3.6926076 3.9725084 2.160733 -1.7789645 -6.379723 -3.1920984 2.7458959 4.5769157 -1.712373 -3.2231486 4.1837173 3.583306 3.4745102 4.3836246 1.5596683 1.2398254 0.3879363 -1.426895 4.233286 2.8194287 -7.172243 -1.0939771 4.421541 0.5976019 0.45012006 4.7834687 -4.8781886 3.5660698 -9.53984 0.85789853 -4.0478053 2.3843553 -6.8962965 4.614936 -1.0741211 1.8740351 -8.65796 -3.8019328 2.6440382 3.2400892 5.531372 -0.8368263 -0.8287574 0.10630506 4.3865747 1.0608169 -1.3502617 -0.7860892 1.2697229 -4.475913 -0.66726685 -1.4609152 -3.7916703 2.810811 7.954917 2.915158 -1.5205747 4.288157 -3.1236203 1.9941354 6.7747364 -5.3892117 2.147894 -1.5705308 0.4340193 -7.325279 -0.2797914 -0.742864 2.7356322 0.67449987 4.632926 4.5465317 6.493675 -4.350046 -4.071165 1.5657005 5.182645 3.9437842 5.356286 -0.9273811 -2.1113224 -0.47068053 -2.8506477 -1.5144813 -4.4212484 0.06191135 -0.43023401 -0.2588212 6.3427725 -1.7364441 0.9074653 1.216001 3.6272676 -3.2447877 10.787062 -3.7812955 4.572952 -2.0112228 -2.3404126 -7.4718485 1.7462052 1.2213352 5.8258595 4.491364	Glutathione amide is the dicarboxylic acid monoamide arising by formal condensation of the carboxylic acid group of the glycine residue of glutathione with ammonia. It is a glutathione derivative, a tripeptide and a dicarboxylic acid monoamide. It is a tautomer of a glutathione amide zwitterion.
3444	-0.702094 3.8899117 -2.315985 -3.012875 0.7031188 -4.08074 -8.71442 3.223499 0.56718194 1.4507408 5.1686335 -4.99916 0.3438708 5.132251 2.7836351 1.1397834 3.1137722 0.95944756 -11.0237875 3.9064372 -5.848786 -2.4731236 -4.6355352 -4.110036 -2.6499195 1.1923147 -4.089977 7.443006 1.1342316 -6.1474347 1.2705271 -2.0859966 5.4158735 5.179658 2.816183 1.2452222 3.387546 2.332131 1.700709 -3.9062788 -6.3371463 -0.69927824 4.7971187 -4.330075 -2.8459575 -2.511451 5.783958 -4.773148 -3.051091 1.7684877 5.2804103 -1.9191617 6.96462 3.2827184 0.8097844 4.2862415 -4.107749 -0.86818606 -4.72541 -1.2637616 1.2917019 -1.8578222 0.2227376 7.233242 -1.8851159 -0.65105724 1.4873493 0.24764857 -0.121266104 2.3442628 -1.9429471 2.2099817 -0.85821885 -0.54423255 -1.2633102 1.4018948 -0.6708044 5.5857854 7.3393245 6.0151634 2.292271 -1.3925049 2.6440353 2.2214255 -1.8232229 -2.1116743 3.5192282 -0.5495244 8.450651 -2.8979552 -0.3327906 -5.8720107 -0.56804967 -1.1087426 -1.1473837 3.4838073 -2.3809044 0.7862025 -5.8331146 -0.85680795 0.8875015 -1.9991286 -5.507568 -1.8415346 3.8881958 2.0098333 0.8916453 -2.408919 -1.2736387 6.3443537 -2.258828 -2.8998086 -0.7225454 -3.9959288 6.897633 -2.5753183 2.1327355 2.623058 4.278125 4.981015 2.4965162 -3.6576333 -6.391602 -0.025307171 6.354888 -5.4365306 5.941671 5.172638 1.2310451 2.975464 1.5323516 -1.2471561 -9.876146 5.087216 9.534488 4.458479 0.7739101 -3.3026252 5.7124724 4.07864 1.81325 1.3670805 3.3986344 1.3234562 4.2420015 -8.699561 -4.90778 6.2536907 -7.82711 -0.09187395 4.685865 -1.8619001 -7.2479115 0.48870465 1.3936628 -0.1300869 6.0613294 1.3795867 0.53282624 -4.0902176 0.58014894 -2.7220373 -6.831108 -1.6195726 -0.87351626 -6.099548 13.8841095 3.5916934 -4.2225375 -1.9800549 -1.0379124 -1.7948227 7.5235786 -4.491678 3.4689114 -4.733418 1.1182369 -4.204092 -3.0810795 1.9665741 1.8096288 0.6978552 -3.583889 -2.1308498 7.538197 1.7025517 -5.505008 2.8752587 -2.6665123 -1.7763183 11.889519 -0.4065619 -1.4785184 -2.2276378 -1.297168 -1.887318 1.369115 -4.373927 0.50433207 -1.9252766 5.5810776 -4.5257473 3.9988601 2.5475416 1.6272248 2.3162885 0.346724 -2.9157653 4.4401593 2.5452158 -1.9554713 5.822728 3.2293994 2.3266728 5.1196933 2.5943897 -0.6037092 1.9073255 -1.8195679 1.0859197 6.8739896 -13.204923 -6.0246167 -2.015161 -4.2021422 -0.9145785 2.1431499 -6.7569013 4.1380386 -2.8270445 1.690555 6.364598 3.999327 0.344446 -0.5016049 2.1528003 0.63140404 3.2764308 -2.0562844 0.4067889 0.58066565 -6.95526 -5.1592875 4.3808913 -2.1232066 -1.5552307 5.3315473 1.0903093 -6.51543 -2.3412805 3.4855108 3.375115 6.5913534 -0.5149018 -3.8457625 1.6134855 2.7122846 -4.552009 -0.8562117 -5.365789 -3.3463767 1.2947963 -2.7418404 4.2830925 -5.6555142 -4.2733107 -2.372114 -0.14020771 2.4220119 2.6265645 1.5899045 -2.294905 0.5892084 7.2903447 12.879394 -6.1668983 1.9398091 5.188275 -5.201823 -0.097889334 -5.376895 -6.8497643 -3.9157186 5.0603995 1.3711134 -2.904128 -1.5024258 -4.2910256 2.3147347 -1.6564466 3.4580963 1.8924193 5.9744554 -4.4430814 3.7516499 -3.3758686 2.1686513 2.5698614 0.9324555 1.9060799	Bromuconazole is a member of the class of oxolanes carrying 1,2,4-triazol-ylmethyl and 2,4-dichlorophenyl substituents at position 2 as well as a bromo substituent at position 4. A foliar applied conazole fungicide for a range of crops including cereals, fruit, vegetables and vines. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, an organobromine compound, a member of oxolanes, a member of triazoles, a conazole fungicide and a triazole fungicide.
70678647	5.1920686 8.281578 1.6384648 -6.682375 -1.9587836 -6.0601735 -6.205777 3.014752 -9.422629 6.7179837 11.132534 -6.7541194 4.1535373 1.6283062 0.93838644 -4.945355 4.2807913 4.7848053 -11.485584 2.774073 -3.20758 -3.7400856 -0.73777694 -9.6192045 -5.2424464 5.3972692 4.2291718 10.821984 -5.2493396 -6.8004947 -1.0207555 -5.6439843 -3.5555854 5.1091404 12.562246 7.054435 -0.108858235 7.993772 -0.7788322 6.228633 1.2190744 -8.323424 -0.64308745 -0.5349797 -8.098562 3.8417056 -0.846563 1.3966458 -2.9528763 2.840167 8.07438 5.404474 6.329108 6.147027 1.8666459 -4.808806 -0.68406427 0.18741545 0.960732 -4.2143936 0.7456313 -8.832184 -0.5455873 10.332039 3.2525349 1.1676941 2.3680024 -1.0665214 4.6158767 -8.73266 5.146052 -1.253164 -5.660383 1.0091238 -2.7211516 2.8192327 -3.8708022 6.9541297 3.2525432 3.0857143 -4.5089464 -0.18614817 2.1452858 9.644731 1.7487752 -1.8042129 -2.0112798 0.32133445 9.334011 -6.042747 2.449521 3.570624 6.5609527 -2.321426 -1.9334165 0.8916503 -0.91114503 0.39759153 0.73208344 3.6176252 4.707172 1.0109879 -5.622066 -2.42951 -6.981552 5.901735 -1.7160976 1.4734877 4.0048943 6.474231 -5.28286 0.6474781 -10.642758 -4.382461 -0.6160654 0.9182146 -6.314374 6.594478 6.3088603 9.156518 13.3221035 0.06463683 2.2973914 1.0629925 7.1067877 -16.133266 8.365364 11.883697 -4.21848 7.8009915 9.853179 -6.2908373 -4.342354 2.2782288 7.393803 -4.952224 2.8894155 -0.1400348 12.107473 2.7333996 -2.5651662 0.6284795 2.9321792 5.5696383 8.463462 -14.180492 -3.4476624 8.294455 -6.145371 -0.8359295 -1.3916334 -1.8344448 -9.672152 2.5864105 -1.2109041 -0.13850044 0.41811672 8.318553 12.705985 -1.9571859 -10.534137 6.618662 -0.48313037 -5.612881 8.744382 -0.12228881 2.7709696 9.271355 -3.3338673 5.556459 -0.45597267 8.665161 -1.2592623 3.1301365 -1.596442 2.3913224 11.368499 3.5752294 -6.131485 -7.0464587 2.3198407 2.3291175 -6.2575703 0.08622995 6.5904713 2.7573802 -4.5721292 -1.2757956 4.0751767 7.3551226 2.9308445 11.4602375 0.36401102 -2.371608 2.1527333 5.47163 6.034465 3.818149 5.6566277 1.6717286 -0.28251028 1.74855 1.8655359 0.4441229 2.825361 -4.8851266 1.2105695 -4.4250116 3.9314387 -1.6694608 -2.9406796 2.2413993 6.5209928 -8.245922 3.9191988 -3.97474 -0.26962787 -6.9124246 5.5689473 -3.6724558 -3.071452 8.243766 -5.2330403 3.9820492 -15.223197 3.9963148 -6.9128814 -0.82329434 -4.657197 5.4671164 3.5623386 1.9168752 -0.72641027 -4.741139 3.799295 -1.5518808 8.259302 -3.7385058 -6.4447756 -6.2018995 -2.4739928 -1.6207205 1.7726519 -3.7987685 1.5209683 4.8715 -2.5046449 0.5345674 -4.487429 9.778771 8.280152 1.7797418 -0.611271 2.7140703 2.977558 -5.412588 9.550558 -2.1683414 -8.16183 -5.420875 5.351804 -5.1435633 -3.2092848 -4.049562 2.635617 3.700005 6.9384046 -3.680107 8.38544 -2.4197936 -4.3078403 -2.205706 1.0901651 2.749195 -0.52333975 10.99378 0.23786114 2.0793974 6.2583427 -4.5273643 -7.443474 5.4337626 -4.0002165 1.741246 7.8396864 6.4348755 1.1826701 -3.4235766 6.796879 6.6295314 6.570756 2.844902 4.9303246 -1.6515673 2.2950993 -2.5217428 1.6190159 1.721149 2.6505368 2.0812964	5-HETE(1-) is an unsaturated fatty acid anion that is the conjugate base of 5-hydroxy-6E,8Z,11Z,14Z-icosatetraenoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 5-HETE.
129011028	1.7366652 6.4164643 0.69260335 -10.224986 2.0506873 -7.935127 -5.809527 9.981556 -6.3475 5.3977237 5.9679227 -15.201381 0.7565496 1.0843135 -2.2403727 -6.452062 -2.4598346 7.415447 -16.002438 0.07263622 -9.822863 -8.643661 -2.308285 -19.344923 -4.16195 12.874525 0.91953874 13.020307 -8.588693 -8.981486 2.8308084 -8.119832 -1.3036889 9.268219 10.813967 9.12018 -7.9365973 20.559504 -6.4697995 9.572338 -4.4626846 -13.282557 0.5833762 -3.8972635 -13.611171 -2.7501235 -3.8562572 4.2513633 -0.848219 11.927381 11.364994 4.992867 9.436969 8.023994 7.0008554 -9.622547 2.6447334 -2.3463016 0.9976677 -3.6727562 -3.1867654 -17.098978 1.3101897 19.006357 9.432618 1.1189648 -0.35005936 0.6586437 2.792748 -2.6372063 -0.42787862 -3.4162397 -6.4798183 9.218826 -3.0550437 -0.5812011 -1.5602958 11.011374 3.4893172 4.605768 -11.673777 -2.918327 3.920669 10.253328 4.1066046 -3.118358 7.8646584 3.2914789 20.134819 -8.692075 3.0994372 8.669486 7.6193085 -2.7757082 1.72767 0.29874462 1.4855509 1.2118778 6.040623 11.114953 8.074429 5.719422 -9.436787 -1.9145085 -9.724565 7.4416885 2.0973809 3.7157154 4.4337325 11.72341 -7.4750543 7.818112 -11.700065 -3.0504096 4.6225333 -3.4303296 -1.7751256 4.5548487 10.526133 16.020615 16.83945 7.3786054 -13.3122 -1.3436158 5.775649 -21.069393 11.644028 15.623374 0.4546392 8.406308 18.348999 -8.3927965 -6.901133 5.983558 13.380966 -3.7519214 6.347678 5.04369 20.219757 -0.42498338 -11.408898 1.5645653 0.53140426 7.856198 16.608387 -21.35761 -7.6627574 15.058721 -12.747341 2.055632 5.82669 -1.7485938 -13.661532 5.96468 -7.7183123 4.258762 10.679233 14.959795 19.782154 -1.5134022 -12.930657 4.4147024 -8.478057 -12.088614 11.539696 3.457489 10.766105 12.713976 -6.3371825 9.825345 5.2666526 14.544248 -1.0596273 -0.05278167 -5.503508 -1.8333791 19.60009 8.799511 -18.455927 -19.450592 1.2043493 1.7367395 -9.469622 1.1857101 10.78304 5.161087 -3.6610239 2.3583739 10.66253 13.735935 4.145242 18.272873 -6.0636353 -0.8915263 -0.38492078 1.9041361 0.06612174 9.547341 7.701747 2.3957312 -9.516413 -2.7928162 5.1070876 6.1778135 3.6155381 -11.265041 -0.13262296 -1.1141672 1.9057546 0.5579998 -3.3852954 -0.80977964 8.415144 -13.285481 -1.7014465 -0.2827329 -10.794817 -1.1314662 11.812052 -7.839045 -5.3308825 4.4432764 -6.8925185 7.167192 -26.890825 1.4404565 -7.5369697 -0.2494831 -9.722693 11.32987 -0.37258467 3.3554988 -5.4941874 -6.5295744 2.2502797 -1.5335695 16.17782 1.2392998 -6.2211194 0.54969484 -3.665343 -7.843732 2.6145685 -4.022145 7.517873 5.3781424 4.202917 -5.0678897 -6.813994 8.24329 10.212207 0.44826132 -1.863471 6.951402 1.3217943 -4.5803237 9.719873 -12.287583 -10.47333 -5.1728544 1.2124171 -8.1348 -1.8604493 -5.819234 5.864289 0.4111837 2.0057287 -10.221172 11.799475 -3.3549552 -5.9413023 -6.9314113 -1.1429003 3.4642787 3.6265213 15.14792 -5.643226 -5.5744143 11.096259 -6.168251 -10.81459 -2.8846889 -3.989796 -0.8974053 15.23839 3.9029565 -1.0444057 0.28009543 12.2833 9.035071 9.863746 3.3264802 11.896342 -2.0696883 3.8101532 -14.089626 9.505781 -2.7081265 4.833164 10.118029	Artemoin A is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 19 and 20. It has a role as a mouse metabolite, a plant metabolite and a rat metabolite.
5459920	1.3234129 1.9207811 -0.31175798 -2.9840066 -2.8728418 -4.3488116 -1.6056522 2.0036664 -2.8488023 3.3013232 2.3962953 -4.1545644 0.78520185 -1.6922685 -1.790652 -3.156231 -0.25115275 -0.6167122 -3.8166497 1.2775096 -3.7851882 -2.9285967 -2.4373143 -4.0720086 -1.6517276 2.0050347 1.716538 2.8134058 -2.0407188 -4.7242265 -3.0984085 -3.3733065 0.3250318 3.4016538 2.6315432 1.1760099 -1.229025 3.082135 0.45465505 6.0172997 -2.3553588 -1.2851546 -0.046709545 0.64700705 -3.7264862 1.2510394 -0.21689364 -0.37263232 -3.1058614 0.83529705 3.7878962 0.47681636 1.6458042 2.8644125 2.774575 0.18913513 0.80518365 -1.2676277 -1.4052839 -0.65097284 0.95987487 -2.1681724 0.8052172 1.7634684 -1.4761784 1.8482553 2.5064554 0.53708297 1.423173 -1.0145209 2.9480217 3.222163 -4.479429 -1.0952418 -3.5619216 -1.4217291 -2.3677368 -0.6370022 0.086673096 2.7495153 -2.7886188 -4.0346127 -2.0285726 2.2327168 1.1750442 -1.898192 -1.0524868 3.9230893 0.81263846 0.9377308 -1.1927993 1.5192678 -1.1901475 1.4301528 -2.0991368 1.1666791 0.6708866 -2.1363537 -1.3185363 0.19525592 2.2790298 -0.025712362 -2.5559065 -2.4824736 -2.0033767 -0.664461 -0.16974708 -1.3101255 0.20703496 2.2384357 -2.1306212 -0.27543154 -3.5553448 0.24928455 1.7153703 -0.481195 1.8432152 -0.17685132 1.5225655 2.4095542 3.4270847 -2.0541527 -1.4234875 -1.1565654 -0.27737314 -2.3165085 3.4838495 5.0788093 -0.20478393 0.39562827 4.0724206 -1.6159106 -2.0122435 1.377217 1.3951608 -0.8166721 0.25962025 -0.933472 5.885374 -1.2235392 -0.5007545 -0.64035916 0.82810277 3.8398447 4.4443793 -3.9379847 -0.6623317 2.9052927 -1.169478 0.59980655 -0.02617569 -0.121831894 -3.2315445 -1.0209565 0.76717967 0.26332054 3.5312862 2.2014158 2.7478395 0.15032895 -5.234507 1.5609984 -0.24931818 -3.1146212 1.5844849 -4.693608 3.4213114 2.3731177 -2.3439798 1.0485269 -0.83997494 2.176503 0.560814 0.9780781 0.6662878 -1.1218606 4.1068344 2.6368651 -1.2725285 -5.3865376 4.0368705 -0.5897421 -2.6082604 0.19601205 1.9820989 0.44478476 -3.0324776 0.81955767 1.8863919 3.1313097 4.924391 4.9372983 0.6313662 -0.72219574 -4.1189756 1.7001195 2.3622591 1.5428377 0.66403896 -1.9332051 -4.0311327 -1.3514479 1.6782937 3.2882843 -0.03064368 -1.7008394 1.9762766 0.43093508 3.028695 1.7227186 -1.3073543 1.0571241 0.7060373 -1.0377737 3.1541119 -0.48855567 -2.91332 -1.4839506 1.9501767 0.56118387 0.1593568 0.45712125 -2.422975 1.8677082 -6.341095 0.37171003 0.14911053 -0.42919776 -3.4074938 1.045554 -0.18649922 1.8133782 -2.771458 -1.570402 1.7711382 0.57463807 3.4043815 -1.997211 -0.13870475 -0.36218983 2.1516833 -0.66343224 -1.0153644 -1.0279162 1.1376991 -2.1728332 0.348892 1.2172325 -1.598886 1.3515986 3.850378 1.5427593 -1.0513941 2.7913644 -0.86599505 0.7236844 3.6052842 -2.5372672 0.31704855 -1.8235322 2.1189022 -3.2148144 0.22302006 -1.1479094 -0.12106921 1.7789125 1.0380585 0.95502514 2.9230654 -1.4166636 -2.678411 1.0289742 4.1125016 4.0778465 2.556532 -0.050397087 2.0795128 -0.03270542 -2.062453 -1.4253961 -3.1201296 -0.61822456 -1.5865041 -1.7048078 3.2553208 -0.37936947 0.9427518 -0.2718627 1.2325746 0.19080885 6.235852 0.49793386 2.0547462 -1.9078599 -0.5559496 -2.728084 -0.26538855 1.6076163 3.9852061 1.4334586	N-formimidoyl-L-glutamate(2-) is a dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-glutamic acid. It has a role as a human metabolite. It is an alpha-amino-acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a N-formimidoyl-L-glutamic acid.
3354	3.3302135 8.750443 -3.618653 -4.401066 -1.5838441 -4.4395556 -9.591254 6.8674297 -4.071763 2.8952053 6.718178 -7.6626573 -2.000338 11.892837 2.060203 -2.6733367 8.7863455 1.7547079 -9.218249 4.8398466 -5.524127 -0.16184202 -4.77415 -7.444575 0.148559 -1.7142663 -0.37307435 11.517713 -4.2653284 -4.7897696 -0.6722075 -0.34605986 2.5542216 4.571596 3.2504828 3.7260137 3.13145 4.186477 -0.8017626 -1.2106715 -4.2968764 1.5506127 4.8086557 -6.054101 -2.4121776 -1.0813265 8.105679 -4.711255 -1.0399705 3.5850086 8.680552 0.3884676 1.9597384 3.7756824 -3.651629 -0.21334188 -2.882705 -5.570889 -5.51736 -0.1718916 2.294779 -2.762976 -2.6258018 4.5162916 -0.85453284 4.8330226 -1.5972885 2.0818298 0.79866 3.1271033 0.36880758 0.3787673 -2.7011285 -0.23332445 -1.4796873 -2.5164683 -3.245916 13.936303 8.596262 10.433703 -2.9280384 -6.9631467 2.1030662 3.5862982 0.5324484 -4.092927 1.5127457 -2.3955572 14.167912 -5.527171 -1.8993989 -7.503193 -1.3915596 1.6506407 -2.1597605 3.7245147 -1.6873192 -1.7111715 -6.6015544 2.5363367 -3.2769873 -7.5404487 -7.7076917 -3.6297574 3.651338 2.4558408 0.4398237 -6.391168 1.6689812 1.7398722 -3.468829 -2.1221616 -5.128819 -0.3462165 10.386854 -5.757456 1.4550307 0.76748097 4.2946625 9.630518 1.6463983 0.24937065 -7.6773396 -1.9741746 9.157999 -10.13011 8.037059 6.0077963 0.8203749 4.35677 7.656327 1.1075702 -12.7083845 7.2439604 11.137701 4.633943 -2.211123 -4.714801 2.3879466 9.584587 -2.4668267 -1.0989584 -1.3435031 7.448004 11.351011 -6.7158036 -3.689658 6.800731 -6.175442 1.7322358 8.582896 -4.4386063 -12.15104 2.297908 -3.6341264 0.26388583 4.465512 1.7674801 4.1878915 -9.273231 -4.0195127 -1.2047071 -8.794254 -5.7557726 5.3304734 -5.37328 13.666846 7.053003 -3.714231 -3.1876674 -1.0116475 0.82707936 8.065777 -2.4356751 1.6424593 -2.5268157 3.937812 1.7261243 -8.532627 -0.9041444 8.551856 -1.0210208 -7.8798065 -0.34922498 3.7682717 0.80843973 -5.437743 5.0595226 -2.3073516 1.320616 9.3493185 -0.38476524 2.2161918 -2.0104492 -8.107428 -2.7760193 2.4402328 -0.32677352 -1.6349683 0.5240325 0.5407398 -9.346488 1.1917174 5.114775 1.3414598 3.4626796 2.3017707 -1.9495636 5.2220626 6.008408 -1.3481514 4.8068943 1.7828214 1.2529329 6.8277864 0.63560027 -2.0219402 -0.44662115 -1.6277211 -1.536545 3.827548 -8.642147 -8.2221775 -5.9954853 -8.658492 -1.6717464 6.7565517 -3.8402166 2.0149906 -3.2942836 0.8489875 7.3289475 3.8267546 -1.3604593 -2.7542229 1.0965668 -1.0864178 0.71934175 0.3630112 -2.643798 0.4763093 -8.473378 -7.997154 0.3474399 -2.7928784 -3.053252 6.529856 1.4515183 -7.5439057 2.9720569 5.664926 6.264282 8.602074 -2.6652567 -5.9586773 1.6163229 6.019932 -7.9674277 1.7102494 -10.950464 -2.738537 -2.1734033 -6.962565 4.790281 -7.23617 -1.9317799 -3.955618 -1.2865669 2.6769965 6.96996 3.7403986 -2.3655934 1.4754181 10.578985 13.330437 -5.0324817 -0.30840126 1.9240378 -2.8000364 -2.9826446 -11.593226 -9.188704 -7.9347873 5.940195 4.132324 -5.019023 4.6357827 -2.8581743 6.3374906 1.0085654 1.973796 1.2996404 9.563588 -3.1337671 3.8109436 -7.1426096 2.390791 -0.54374504 -1.4677728 6.7252946	Flavoxate is a carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol. It has a role as a parasympatholytic, a muscarinic antagonist and an antispasmodic drug. It is a member of piperidines, a member of flavones, a carboxylic ester and a tertiary amino compound. It derives from a 3-methylflavone-8-carboxylic acid and a 2-(piperidin-1-yl)ethanol. It is a conjugate base of a flavoxate(1+).
20034325	2.3182237 2.6441185 1.4949245 -4.056079 -0.62536514 -2.475825 -2.2974198 2.6690857 -3.8090458 3.351388 4.241737 -3.6323416 1.8364015 -1.0629508 -0.9243989 -3.4028656 0.9678775 2.8433738 -4.9177704 -0.08453231 -2.603835 -2.1671493 -0.32725704 -6.6456504 -1.6409588 3.7481122 1.1309326 5.711941 -2.9135234 -4.3243246 -0.8606484 -3.9550116 -0.6045157 3.7640085 5.1077046 3.2937999 -1.3327899 6.747167 -0.74966645 4.93242 -0.62539065 -4.9794025 0.13877471 -1.2039874 -5.321534 1.7261294 -0.7248117 1.1017016 -1.130127 2.3082612 4.404399 2.0789804 4.2611766 4.1343503 1.9065987 -3.3171513 0.8100812 -1.2832069 -0.002610892 -1.962129 0.09753442 -5.2034144 -0.26024893 6.4757957 2.6808686 0.5872829 0.5558248 -1.2600476 3.0266626 -2.9451823 1.4440173 -0.40001243 -3.4421892 1.1495334 -1.9084574 0.52383995 -1.1430196 3.0778654 1.3789021 0.5591227 -2.838812 -1.3503623 0.31154168 4.2448187 0.83122784 -0.22877374 0.086216286 1.7907867 5.0866194 -3.4363067 0.8936138 3.722733 3.4130445 -0.7780009 -0.8611398 -0.17902662 0.7737204 0.24002782 2.3987665 2.474617 2.5043254 1.2509661 -3.0769792 -0.9281286 -5.142713 3.125314 0.4620117 -0.49924448 2.4390624 4.28382 -2.8125575 2.0338044 -5.7697945 -1.5709716 -0.11780509 0.37372106 -1.0346837 2.1919496 3.485039 5.054814 7.3730273 0.54946345 -0.73296183 -0.4025377 2.4404125 -8.7414665 3.95717 6.425135 -0.48407322 4.227822 6.2862544 -4.3006024 -2.670102 1.6815562 3.8236268 -1.3355119 2.3028164 0.63139266 8.011445 1.1530015 -2.8208046 0.68262106 0.3828775 3.341378 5.3210564 -8.582114 -2.150119 5.217138 -4.321825 0.5016641 -0.16022283 -0.31864378 -5.605368 1.0401382 -1.6437027 1.0454003 2.5325828 4.847482 7.860316 -1.0312034 -7.2552233 2.6583076 -2.0470393 -4.168655 4.365021 -1.045247 1.9933308 5.3831105 -3.270453 4.1074924 1.8406099 4.4505706 -0.40072787 1.6883068 -0.82881546 0.063971594 6.64303 2.637587 -4.480602 -5.797027 1.6218755 1.194808 -2.4798415 1.0130519 4.02884 1.7448128 -2.2591846 0.48316547 2.2780445 4.802781 1.5334187 7.5880303 -0.9998556 -0.5454135 -0.71307325 1.7106674 2.2034736 3.403226 2.7097692 0.6249888 -3.1865683 0.1368123 1.9708856 2.206496 0.35393795 -3.4603314 0.7711885 -0.28864962 1.1852018 0.52249146 -2.9452045 0.47232598 2.7876825 -5.3690963 2.1392262 -2.3308494 -2.894055 -3.0918908 4.151121 -1.5513926 -1.7347512 4.268854 -3.5942852 3.2765384 -9.7817745 1.4966676 -2.3679693 -0.100669324 -3.5980718 2.5724049 0.88965 0.8728453 -2.2793193 -2.851286 1.4634111 0.3698414 6.3362236 -1.5039911 -2.467947 -0.9481683 -0.36084092 -0.91040266 1.0883707 -1.2805477 1.3653989 1.3846117 0.76721394 0.26544857 -2.6659234 4.879407 4.624607 -0.23834816 -1.0804294 1.4676236 1.3634572 -1.9695837 5.0802326 -3.086328 -3.681088 -3.4577003 2.240961 -3.3506656 -1.2929064 -2.1241112 2.0833473 1.4382689 1.1608425 -3.0074952 4.7433076 -1.820546 -2.9482617 -1.5764713 2.2962193 2.5960145 -0.20017394 5.718777 -0.42047608 -0.7034527 2.7977152 -2.774423 -3.9091601 1.3274573 -1.9553055 -1.4474411 4.8095937 2.8558087 1.1344548 -2.0914214 3.767363 3.5384095 5.581511 1.8969022 3.226288 -0.81224436 1.7685226 -2.9310312 2.1948984 0.7127644 2.2208748 2.348597	5-dodecenoate is a dodecenoate that is the conjugate base of 5-dodecenoic acid. It has a role as a human metabolite. It is a conjugate base of a 5-dodecenoic acid.
486612	-6.600621 5.3339105 0.6542742 -1.3471844 1.3066036 -15.777775 -6.830048 -0.5452541 3.264621 4.584616 7.7355475 -12.942821 -3.4253335 16.519575 7.8572016 -0.34669656 6.662736 -1.5428996 -22.581865 10.899072 -5.6380887 -10.443092 -5.853863 -10.651668 -5.135061 2.389531 -1.7159181 14.5127735 -0.73657477 -4.005637 4.8243055 -4.56455 6.0681086 7.059887 8.541333 3.6378894 -2.2345762 6.3978825 0.26710838 -1.6705053 -8.373502 3.541783 -0.6144532 -5.5181885 0.4914372 -8.354716 7.878528 -2.1538877 1.7565228 15.428124 9.1168375 -4.061974 8.250033 4.648095 5.40413 0.98908424 -5.9415855 1.0833281 -5.309661 -1.9233794 -3.6817803 -5.654741 -4.7927866 8.263811 -0.17577538 -4.684153 3.5489817 2.2167392 1.2423558 -2.0149925 0.18185487 1.8774289 -4.263952 3.961359 0.06425032 -5.7784567 -14.207936 17.315077 6.497616 7.083153 -2.2600129 -8.144129 -0.5064299 1.1323678 2.612146 -1.8551916 4.139812 -3.5751069 15.213225 -7.143994 -1.8300121 -4.8391995 0.7707832 -0.9219793 0.21487269 -0.19797888 4.6695666 3.2974193 -3.0662656 -3.5249467 3.5343857 -7.0037045 -14.4448185 -4.2394047 11.089172 6.328738 1.072313 -6.8531046 3.676763 5.8580627 -6.9960613 -1.1994904 -4.309227 -3.3252475 15.913219 -7.9076223 0.44543064 2.2271118 7.645381 7.5376663 8.594797 2.3419101 -11.397703 -3.211458 11.8246155 -20.057346 13.513209 10.621643 -9.130281 6.4500012 3.4741197 2.353464 -13.100005 7.876744 18.9538 8.390755 4.198477 -3.6385338 11.260934 12.228717 -8.003987 -1.1504613 0.5618303 5.8453283 18.502998 -9.9046335 -4.2699704 7.6539145 -12.39719 3.427451 11.881309 -1.7137182 -18.62471 2.879914 -3.1388257 6.2602577 15.577682 3.7802355 11.685822 -9.772445 -13.956416 1.0171471 -7.482743 -3.92606 11.225296 -4.517344 23.245813 8.974075 -7.2952576 -4.286992 5.1163545 7.024341 10.373276 -3.4305108 0.90663785 -3.0648844 9.043386 8.597499 -8.750946 1.8574557 -0.3731863 0.6212703 -12.124659 -3.6832178 7.1142483 -4.8564763 -1.951588 -0.29226592 1.6374657 0.9097762 7.0333433 -0.88275474 2.8774574 2.2952828 -4.8800893 4.792853 3.263874 -0.47940606 2.0712707 -0.15276392 1.5886757 -6.7959585 5.733197 9.8072815 3.695636 -0.6794736 -3.3186889 -1.3039141 2.367283 6.736762 -0.073985115 2.8349202 -1.2380404 -4.438274 2.0897226 5.289252 -2.9132879 3.307848 1.186311 -6.363105 4.887773 -10.941858 -7.982359 4.4548683 -8.967775 -6.829534 3.3987076 -0.80857724 0.5927667 -4.333506 3.1749716 8.978538 2.1963778 -1.4367894 -3.884073 1.4667526 3.72435 1.3738507 -6.694291 -2.5943902 -2.1200185 -7.17178 -4.3363285 0.1294241 6.1422334 -1.8432004 3.7433217 -3.014786 -4.6517982 1.0135536 4.3228483 7.9582944 0.4798323 3.1980891 -1.9195251 3.5132513 2.7624202 -13.629644 -3.68304 -3.79696 -5.8759923 -8.987542 -4.1527696 3.7160573 -7.279447 -2.6477036 0.21511555 2.7674897 4.992731 4.8599663 1.7333614 -4.656149 -0.01493717 8.409368 18.300776 2.2878754 3.4427903 2.2892287 4.014142 1.3734372 -11.083604 -9.573488 -8.192071 7.349729 12.167767 -8.85912 1.3265059 -3.317112 13.683499 1.1044648 1.9439726 -2.6588666 17.970886 -3.141165 4.8506536 -11.539476 1.0277829 -5.1051083 4.3371058 9.080458	Matairesinoside is a lignan that is (-)-matairesinol in which one of the phenolic hydroxy groups has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a gamma-lactone, a lignan, a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a (-)-matairesinol.
104751	-3.9683182 5.63343 -2.447428 -5.3060303 -0.07325038 -10.059942 -4.4356675 5.6533847 -7.4002533 4.7486258 3.7523432 -8.061275 -0.17756116 0.45741642 3.9695215 -5.6645417 3.6856923 0.5821091 -14.179877 7.334956 -5.4910946 -3.920338 -0.4929042 -13.530679 0.072860375 3.831666 -0.64869756 10.638157 -2.860097 -12.177604 -3.0012445 -0.90976495 0.97103465 6.8793135 0.58489466 8.04026 0.44585055 15.11849 0.6054365 5.299709 -8.825504 3.025467 -0.7243706 -6.2667155 -5.436398 0.459658 6.463849 -5.285445 -2.340052 5.618647 9.900279 -0.5095649 5.40011 5.8700657 1.9071995 -1.0804192 0.27677736 -4.373099 -4.5376616 -2.0892205 -0.81491053 -4.086232 1.4515074 8.414111 -3.219804 3.3601785 2.1753755 -2.7477674 1.545513 2.8760142 3.6442726 2.6554763 -6.9446826 5.4996257 -5.147908 -2.4559166 -4.6242433 6.8091264 8.199507 7.6632857 -1.0272076 -7.1640124 -1.2691269 1.1932646 1.9438355 -4.935111 0.39587462 5.6918616 10.129892 -1.0971267 -2.8453197 -3.6928477 0.67579305 2.5135608 0.34196666 1.8636717 -0.21391416 -6.1683383 -1.4297705 -0.08098168 -0.8873737 -6.244248 -7.9978685 -6.201643 -3.5623083 2.4410584 -1.3795763 -5.2007813 0.90137386 6.528812 -6.120263 -1.0046084 -11.186174 -2.9342163 6.2044516 -3.2454195 2.9682252 7.7243166 -2.7612345 9.690498 5.710537 -0.056329098 -7.736023 -3.419993 7.439357 -14.055453 10.493351 10.812255 -3.509233 4.1758 11.49609 -3.7493348 -11.713353 7.1317215 11.483476 6.68963 -2.3888628 -4.5399885 12.119961 3.7011466 -7.954627 0.37844282 -1.3413626 4.768306 13.714583 -14.268865 -1.928775 5.5117655 -5.5966644 4.172816 11.092754 -7.217973 -14.473247 2.1571813 -3.6599884 2.942317 10.447163 2.5188313 9.5789995 -6.898689 -11.669616 -1.2593622 -7.911643 -4.3023615 6.3294573 -6.392874 17.26608 10.362128 -5.998881 2.6066275 4.3037887 -1.2788702 11.161253 1.8814645 5.246211 -3.9040167 13.679098 5.5883822 -13.512273 -2.9182668 8.7558975 -2.8084319 -12.19364 0.12232076 6.2559032 3.9170432 -10.451092 7.7345204 -1.1670201 2.6456792 10.972005 1.9437932 1.6071854 -0.50061816 -5.270756 -1.2263825 7.3704624 3.8158493 1.4799981 -0.5787745 -5.9242177 -8.006728 1.5048716 7.3170075 1.0868363 -3.6394978 2.8792553 0.68415445 2.7736967 6.6532826 -2.8392332 9.518706 4.918233 -3.113555 11.716993 -0.8861226 -6.852464 2.1275241 4.8042946 -1.9419279 0.7780448 -2.6765294 -10.873009 3.5460958 -13.906277 -0.76369613 6.8635683 3.5053785 -0.2954991 -2.7918122 5.622002 10.1781025 -4.1644983 -4.8455377 -1.5947796 4.708915 2.2227805 1.1524506 -4.9294634 -0.8774153 3.9126053 -1.4063361 -5.5065145 0.8216139 0.21491826 -7.9662724 4.285854 0.43746483 -7.8384194 3.1177042 8.223388 3.6960232 5.0494823 0.679929 -6.241129 -2.3955057 8.010339 -7.3054276 0.13531837 -8.211397 2.3745058 -8.335934 -0.9378018 2.2151556 -2.470014 2.1806061 -0.17225605 -2.465762 1.8339331 2.1047792 -1.5933651 0.4586908 9.791715 9.36914 15.229749 -0.19556868 -4.520972 -0.9845234 -1.6739476 -3.635313 -10.696502 -7.181861 -1.6237049 0.49974436 4.270996 -2.2985957 10.148515 -3.2382793 7.422467 -2.0492756 6.521099 -1.5588868 10.217176 -4.4743376 4.9479713 -8.528264 2.1011262 2.3250437 10.814595 7.1598015	BAPTA is a polyamino carboxylic acid in which bis(carboxymethyl)nitrilo groups are bonded to C-2 and C-2' of 1,1'-[ethane-1,2-diylbis(oxy)]dibenzene. It has a role as a chelator. It is a polyamino carboxylic acid and a tetracarboxylic acid.
23657866	5.278228 7.119876 2.2132838 -0.37185276 1.073185 -7.378712 1.8995022 6.318801 3.5554948 3.022161 5.752242 -1.8004093 -2.7158842 2.2871366 0.2134996 -3.8409278 0.15635489 0.5512179 -5.619679 3.70967 -6.776733 -5.3476644 -6.4513063 -0.763443 -5.8409634 1.2682414 -1.0585647 2.7692204 -2.961535 -2.1651387 -2.807892 -0.37795818 0.74232304 2.1835492 5.685047 2.1010976 2.5302157 3.8241782 -1.8107743 -0.6982434 -5.1093907 1.5582385 -2.0027273 -4.109125 -4.388899 3.4366317 4.086357 -1.8188192 -1.9459398 -3.159843 8.960713 -2.9443147 4.3576183 2.7199218 6.346266 -2.3465147 -0.8114475 -2.2215135 -6.1768613 -3.362724 3.1306055 -2.356615 2.102577 3.4944096 1.8584424 1.6341667 1.6982127 -0.71913755 3.8607605 -1.495442 1.236459 3.2301369 -7.2761292 1.5797064 0.15815133 -0.09534994 -7.04623 1.425972 1.0511204 -0.2542019 -0.25252885 -4.689191 -1.894704 -2.691092 -1.9270825 -0.3132045 6.393936 3.0587096 3.7583454 -0.28157672 -1.2603528 -0.14385898 1.7362123 -1.864558 -4.973737 1.8486832 7.99648 -1.5191634 4.825984 0.094866544 5.882002 3.5247407 -3.6406574 -1.7050258 -4.2023773 -2.3214858 -0.0019970238 -2.0960238 4.934519 5.3905725 -6.5087867 -2.54879 -0.62264013 1.154897 6.9617243 2.5718114 -0.95896286 -4.100428 3.8831918 0.3540321 6.822808 -0.44295922 -11.406182 1.5249085 1.713903 -5.731278 6.346374 5.5258217 0.9316666 5.17254 2.193183 1.5006216 -5.035495 3.2286658 6.318871 0.817523 8.573465 -0.19221143 6.246945 2.6464758 1.2984825 -0.4167886 -2.0842595 3.866839 6.150928 -5.4417133 1.4246566 8.501536 -3.708097 1.4614626 4.4712863 2.4889648 -7.679986 -3.299979 1.0001463 3.1521018 4.941976 6.46372 4.076684 -0.63764215 -1.5513662 3.2242274 -6.8679066 -1.216871 1.6917231 -4.65279 5.178721 0.3732279 -6.8754487 -0.6894516 4.626243 6.1085973 3.0689504 -2.6825135 -2.2484696 -2.8219137 7.3803425 2.8092673 7.310502 -0.650017 -3.0482566 1.477644 -2.5690327 -2.0708084 -0.49854633 -0.8499166 2.216952 -1.2042321 1.6862098 -0.6321002 1.2646914 6.904377 2.5067484 0.04565446 -4.6786494 0.60275245 3.7517533 -1.691199 -5.4030523 -0.7166682 -7.0629044 -2.8046012 5.2219505 6.140814 3.3604808 3.034924 -0.61486816 2.2240286 5.549048 6.272028 -0.368562 -1.113967 -1.9200952 0.50437766 -2.7834368 -1.030401 0.58559513 2.4793727 7.107813 1.7137551 -3.7461503 -2.5311654 -1.6516445 2.7683315 -1.3992722 -5.3923874 -0.14634503 -0.30912367 -1.3794535 -1.3421898 -1.3696296 4.5427685 0.06520504 0.26016092 -0.34266546 -2.4240692 5.0771976 -4.782738 -0.5657173 -1.8540229 2.6726813 0.6405622 0.3310457 -3.4956768 6.126131 -0.44626594 -1.2222173 1.0850973 2.678388 -1.1182175 1.7487946 -0.22562039 1.8167422 0.08838728 0.7965268 2.280838 -0.9080609 -4.3023825 -0.6133188 0.19030496 0.6486192 0.05535599 1.1033435 -2.0333261 3.4045346 -2.1729434 -0.9322199 -0.94616 1.1679583 -2.108029 0.15221053 3.5826304 5.406752 -4.9572644 5.9231224 3.0868561 0.85643876 -7.608967 -0.4256277 2.6850865 4.5714946 -4.630876 -5.7310295 -1.1901271 2.37642 -4.74514 1.6598805 -3.0961626 -0.2709692 -0.7857786 3.9973865 -0.03141456 1.0548869 -2.9054565 1.3470116 -1.4969856 -4.386784 3.9036756 3.2258534 3.658811	Triphosphate(4-) is a triphosphate ion. It is a conjugate base of a triphosphate(3-). It is a conjugate acid of a triphosphate(5-).
45266524	0.36504844 1.789798 0.46982446 -0.98916274 -1.4804459 -3.0871413 -0.7259425 1.0421008 -0.5273014 1.1904976 1.5063936 -1.6502653 -0.3214845 -0.22405192 -1.5029128 -0.76517236 -0.37786847 -0.4590319 -2.576828 1.6365217 -3.885797 -2.8720236 -1.0706544 -2.5166075 -1.8755473 1.1357145 1.4850426 0.84585595 -0.22268267 -1.5056863 -0.92855763 -2.0029292 0.16053101 1.7847892 0.98171145 0.9890714 0.84665585 1.3464239 -0.9427259 3.0030503 -1.5786434 -0.887135 0.34137246 0.04518155 -1.7332873 0.80765367 0.19544695 -0.07225819 -1.2213714 0.674205 2.763671 1.2621047 1.0520226 1.1838591 1.2594411 0.6317054 1.5917662 -0.25249642 -0.68778133 -0.48123974 0.29073268 -1.1152463 1.0544827 0.86827546 -0.20825374 0.7184925 1.5682535 -0.09461543 0.60656446 -0.100267254 0.57650626 2.1967278 -1.6061878 -0.31715107 -1.9507415 -0.9041564 -0.50294167 -0.2726401 0.5644246 0.6929495 -0.9027442 -1.8390627 -0.35396013 -0.080177605 1.0779076 -2.1540158 0.30558923 2.6179187 1.8730713 0.69315886 -0.9182226 -0.94327796 -0.318494 0.49747866 -1.0157735 1.3107591 0.8752868 -0.7727051 -1.678786 0.7439242 1.9970307 -0.03915614 -1.0711037 -1.8744587 -1.1017148 -0.45053568 -1.2091078 1.172405 -0.17747095 1.2140052 -1.2488314 -1.0838265 -0.60587895 0.3363263 0.80637324 -0.84953904 -0.26833826 0.5607606 1.1416919 0.9642071 2.0463789 -0.62620074 -2.2953377 -0.8951801 0.038661685 -1.2763299 2.410792 3.24633 -0.14755341 0.1130936 2.7781272 0.13551754 -2.4982936 1.1093683 2.401337 0.7502683 0.24274097 -0.7999112 2.9611857 -0.8021706 -0.43685794 0.42609435 0.39428595 2.8518941 3.010955 -3.4337826 -0.1965708 1.443325 -0.11383262 0.45971283 -0.20628573 -0.40677464 -1.810589 0.111166716 0.31940654 0.12875184 2.7349012 1.5564189 1.2099634 -0.035463348 -2.070631 0.70525724 -0.16696298 -1.7233756 0.071950294 -2.0726142 2.9976563 -0.027353223 -1.6200728 1.1620493 -0.5027059 1.8192985 1.2992285 -0.0088741705 0.59108853 -1.18053 3.2455466 1.9622799 -0.9806718 -2.9047847 2.201285 0.34493077 -2.2203321 0.7114723 1.5350226 0.067429185 -1.9449909 0.5502397 1.7359699 1.9691726 2.8768952 3.0662715 0.2547985 -1.52296 -0.78144765 0.25257328 1.1064183 0.83743596 -0.65523624 -0.38449988 -1.2858496 0.48411232 0.8298517 1.0326368 0.03387902 -0.42249724 0.1379464 0.5372185 1.702863 1.3752058 0.36946386 -0.27095893 0.31447783 0.6869935 1.546964 0.73883164 -2.8604202 -0.5949376 0.09173314 -0.30854577 0.17425244 0.591922 -1.1972767 0.47055554 -3.2597795 -0.787351 -0.45870918 0.9249686 -1.247443 1.287046 0.61818504 2.6330855 -0.62961715 -0.88695914 1.3840175 -0.36529994 1.0352381 0.07870905 -0.7459762 -0.3943658 0.9739758 0.17743707 -0.39778066 0.38376683 1.8224472 -0.7789006 0.037641548 1.0091933 -1.8732842 0.36541623 1.9420847 1.6125077 0.3191878 1.6992413 -1.6483278 -0.3808325 1.8389667 -1.97008 0.71744955 -0.1513386 0.56144154 -1.0701622 0.14058705 -0.35257965 -0.44476643 0.18971017 0.87295246 -0.22062461 2.133099 -1.6780914 0.53783834 0.5992315 0.7563991 1.422024 3.4370995 0.46549943 0.36516118 -1.0781355 -1.0900087 -0.80286014 -1.3785039 0.13506714 -1.7087646 0.47623116 2.5347567 -0.10713759 -0.46024475 -0.2827426 0.88032037 0.6931685 3.4736345 0.30046654 2.1560538 -2.0213776 -0.2850621 -2.4811194 -0.6265693 0.88534504 2.5255022 0.69979334	(S)-3-fluorolactate is the conjugate base of (S)-3-fluorolactic acid. It is an organofluorine compound and a hydroxy monocarboxylic acid anion. It derives from a propionate. It is a conjugate base of a (S)-3-fluorolactic acid.
46173277	15.818396 23.421833 7.69158 -2.2552938 2.4606514 -26.520863 4.1237764 17.475512 12.252701 9.427664 17.553783 -5.839533 -10.0611515 10.180264 1.8522542 -10.703972 1.1517498 -0.9471271 -21.905235 14.666823 -23.411098 -19.15346 -20.471478 -4.1208982 -19.896847 4.017525 -0.76279587 10.033031 -7.360628 -7.0831876 -6.576846 -2.5475361 0.3896404 8.286748 21.495457 3.8519497 5.695882 13.840493 -5.7233768 -0.59163576 -18.013468 3.7596157 -7.153884 -11.876381 -11.547499 8.680727 9.851539 -3.9943154 -7.9153347 -3.1822672 28.893854 -8.509349 16.624163 6.5468225 22.890936 -7.0339 -2.1805234 -2.9604588 -21.48288 -8.989089 12.282116 -9.311767 3.8196938 11.8891535 3.5951095 5.7138314 7.3889346 0.6415255 9.853972 -7.370109 1.8110502 8.219024 -21.545921 5.437739 -0.7337297 0.122949615 -25.34211 5.8685327 3.6213179 2.4994934 -4.4258175 -15.711338 -5.7847557 -7.9596677 -3.5860658 -0.87378114 20.026022 12.227453 13.109353 -0.052397333 -3.543925 0.17927301 2.7772808 -4.098202 -15.755342 3.530892 26.351437 -5.319996 12.541235 -0.44167492 18.245087 9.708929 -13.733161 -5.464861 -8.163311 -7.635208 0.6156588 -8.212188 13.669831 14.617677 -20.539347 -5.0807357 -1.9578775 5.198796 22.288895 5.9816866 -3.950885 -10.738119 15.27418 3.1925263 22.23069 -1.6121874 -34.265114 2.4713414 7.5960474 -21.817755 21.834146 17.159845 -0.51903045 15.691094 7.1306067 3.8873107 -15.071195 14.6649475 21.587872 5.396681 24.35536 -4.5887656 18.638002 11.267753 2.852265 -1.8139683 -4.801581 9.846778 24.12778 -14.833185 4.1016984 27.761532 -12.055182 2.6922145 16.222254 8.823622 -21.920507 -12.074232 3.1887906 9.974242 19.806856 19.69518 16.859922 -2.5191076 -9.6398535 10.473793 -21.157347 -2.032106 7.191402 -14.211937 21.789673 3.580813 -26.2001 -0.75824106 16.965858 20.577929 9.21912 -7.7535095 -4.0362654 -7.5883017 21.085783 10.254893 20.715374 -2.2315366 -9.685216 7.7961793 -9.79411 -7.070084 -1.851155 -4.8381615 6.173652 -4.025982 6.038495 -2.058877 4.7249126 19.958376 7.6607003 2.2912793 -12.985032 1.0614918 8.707649 -3.632653 -15.902296 -1.0702517 -18.039572 -9.49717 14.691081 20.537304 13.347466 10.807834 -0.25665542 7.1857557 15.984466 22.044899 -1.6629566 -5.6666794 -9.060378 1.8718226 -10.555657 -1.0289347 1.0250267 5.9370995 20.252213 2.3178144 -11.104121 -9.997643 -4.195181 9.095369 -4.7265983 -19.291965 -1.6790514 -2.5104613 -1.0232675 -2.7995636 -3.7692242 14.166638 0.46590513 0.5606368 0.7929316 -4.972582 19.010471 -13.727069 -3.9982936 -4.438936 7.3785386 2.8228536 1.2663221 -10.751696 20.022116 -1.5037119 -3.2390594 1.7460858 7.308967 -4.712883 3.833666 -1.2433984 3.303146 1.0676979 3.711145 9.893654 -4.073563 -16.85125 -1.825586 3.327302 -0.17024685 -0.3774656 6.2238293 -6.3693504 12.596687 -6.9558516 -2.7285962 0.11288473 5.777323 -6.3398647 0.9606645 12.367358 15.535086 -15.710955 21.312113 10.839487 2.9946003 -25.042679 1.9917107 10.163699 16.793077 -15.885541 -16.586731 -2.5282547 9.842371 -14.833826 4.0916076 -12.57576 -1.2069093 -4.167283 10.995381 -0.8137445 8.722475 -7.964227 5.8298697 -8.47837 -15.206621 9.373766 9.620865 9.371554	3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate(13-) is an inositol phosphate oxoanion obtained by deprotonation of all but one of the phosphate and diphosphate OH groups of 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate.
121225556	7.9933124 20.598383 6.642204 -8.888902 5.4667616 -25.999912 -3.9174337 16.76487 5.354239 13.521631 16.348862 -14.225556 -3.1177638 6.4462185 4.7099752 -12.001189 4.609297 -1.6237049 -31.143211 12.82402 -23.528954 -20.243292 -19.338964 -17.176947 -17.08205 7.8667493 5.719182 17.409344 -8.412055 -16.755306 -2.5014594 -4.671518 1.8008486 16.721447 19.025677 8.632915 4.216014 19.750278 -0.83343405 7.6667395 -15.185364 -0.24607593 -3.3366706 -7.7331634 -18.62948 2.0855021 8.09578 -0.0759494 -4.971131 8.305347 23.580942 -0.70849144 14.406559 11.138199 19.566572 -5.0305786 4.661052 -2.13768 -9.885107 -11.948327 6.850902 -12.827609 10.138716 12.615887 -3.50529 -0.569923 9.509656 1.0130935 5.796082 1.7975787 1.6890489 9.479833 -20.6443 6.7486515 -4.130373 1.846507 -19.146782 6.5071893 6.018175 6.8744187 -9.732589 -13.150145 -2.0628226 6.76163 3.5374389 -3.987001 12.716844 10.908036 15.35698 -7.07518 -5.1138964 -0.06865424 4.9816275 3.7922328 -8.56009 1.7208488 14.914236 -2.2184896 4.4649982 2.6826897 10.597688 8.138848 -11.54507 -3.7432537 -3.7470262 -4.024047 -0.75560987 -2.394689 7.5582023 21.852303 -19.247606 -5.868596 -13.18542 -1.6481713 16.060575 0.040320322 -1.9148223 -0.11378828 14.112053 12.812214 20.206934 -3.5835092 -25.831165 -1.5343264 10.642615 -22.747824 29.145363 17.602001 -2.8662658 19.796286 14.077626 -0.120614946 -18.151701 18.32026 24.67541 1.4453669 7.3584037 -0.8411788 29.176456 14.122469 -1.135895 -7.0313373 3.5992332 18.46932 28.277466 -23.65205 -3.265133 26.269978 -21.351458 3.4243715 14.89168 1.7308184 -24.272717 0.8233769 -4.862889 4.8002663 19.913082 20.91398 22.854185 -10.211172 -15.746811 3.3973067 -19.770252 -12.303677 9.393722 -14.427389 28.11372 11.230853 -19.375895 0.015899763 6.641117 13.047243 11.70874 -7.104028 1.5630395 -7.2234783 24.590496 11.465166 1.0587953 -8.623654 3.4542665 -1.0378704 -8.635939 -2.347303 11.842275 0.33697623 -4.4919696 -1.5948275 4.6638875 1.4080245 16.405262 15.247136 1.8003912 -2.6769252 -9.483494 4.790621 3.6175551 -2.6021957 -3.4037805 -2.9339902 -11.073239 -11.127213 11.811849 19.177359 2.9620423 3.3569171 3.4259245 -2.159388 14.616335 14.74148 2.9875395 2.6745467 -0.68904316 3.4673119 -0.5727679 9.957014 -6.1364284 5.8839912 13.861195 -0.1322751 -2.1413145 -7.356594 -9.173688 8.426598 -18.746996 -11.219779 -3.4944992 1.4446728 -0.6327688 -1.6613773 -1.5935436 13.743631 -6.7279444 -7.816518 3.7575173 1.395756 20.112146 -5.4962015 -2.139058 -4.6882625 9.076801 0.28656203 -1.7789526 -8.326105 15.359817 -2.0721712 2.333824 -5.12822 -4.281366 -1.3347149 16.089281 8.786678 5.3958025 0.97060406 -3.6115983 8.135613 7.106723 -19.552885 -4.434076 -4.3890185 0.50024474 -9.847845 -1.216043 -3.800774 7.2050695 -2.6055505 5.3462043 3.694668 11.299952 -7.6596255 -0.30741453 7.303606 15.879134 1.1168187 24.332064 5.252042 0.15243094 -14.262796 -0.9489069 3.1087506 1.2534937 -6.723872 -8.792231 -0.20428646 15.288931 -9.038402 -0.30807936 -7.9052076 8.345792 -6.072499 19.462782 1.2070979 16.039743 -8.056444 3.3082502 -19.488386 -3.8776512 9.410442 7.998029 8.7839365	(3S)-hydroxyadipyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of (3S)-hydroxyadipyl-CoA. It derives from an oxoacid. It is a conjugate base of a (3S)-3-Hydroxyadipyl-CoA.
11248550	3.549256 6.847798 -2.2615938 -4.808196 -7.745892 -8.988312 -5.6858277 0.034045815 5.236685 7.243957 7.920996 -3.9800072 -1.5962062 8.693104 3.4887989 -2.9560497 12.10629 -2.9938817 -15.217324 4.3850493 -0.2501483 -13.524053 -7.8270345 -0.5249843 -7.438682 -3.4860733 1.704493 14.272033 -0.69057626 -8.86708 1.7745285 -1.2342517 -2.0834904 6.6133223 11.25212 0.045078248 -1.3030884 8.510005 -1.3065269 -1.882573 -3.6411276 10.583987 8.495174 -8.038075 -1.2158762 -5.901785 1.6009457 0.092130356 -0.29193088 9.200157 9.140531 -6.3622723 5.5592346 1.9765116 5.0957727 5.714117 -5.566854 2.422927 -4.7312026 -0.15714748 5.1290383 -4.640367 -2.9069638 12.591806 -7.8208985 1.5971113 7.125689 2.7143614 3.0734959 -0.38746846 -3.8335915 4.009465 -9.202347 1.6532052 2.1464636 -3.3274903 -11.2975645 11.316199 5.0305142 9.314685 -6.2597737 -2.9953086 -1.3242528 8.8642435 1.8330946 -6.4005957 2.9556122 -4.0722995 13.044066 -5.3492384 -0.056205392 -1.9911898 -3.2096984 3.590423 -3.136656 2.5595083 5.1449685 3.1730797 -2.7039537 -5.2704096 2.203044 -11.160744 -9.667657 -1.2017282 6.1654572 4.996654 -4.4053593 -12.68018 -2.862307 7.0030913 -6.2985215 1.7226331 -0.42349857 -3.063742 11.755179 -6.306464 1.0151929 2.84114 5.2061024 9.940235 1.6513411 1.7622681 -0.7777281 -2.4510667 7.9272356 -14.748147 12.594143 6.3788514 -2.830312 10.414984 4.1307945 2.3033123 -12.542203 8.72577 13.990692 5.2257447 2.2737238 1.298029 11.508859 12.926759 -5.44574 -2.9297857 -4.411421 3.3272285 7.9936953 -12.165174 -5.666951 6.0830674 -8.075085 -1.6568092 -0.27786684 -0.27169353 -12.598137 3.3016257 4.734461 -1.1925259 7.7443285 5.6764927 9.535622 -8.003816 -11.249981 3.2646136 -4.5046754 -5.5886035 -5.193414 -1.770436 16.63859 8.911567 -14.568381 -2.6030195 3.8974075 11.118415 3.0565417 5.0052896 -4.9796586 -4.2373304 4.7051096 12.691288 -4.140938 0.115075335 -1.2242072 0.7939012 -13.491468 -0.74242294 0.5548388 -1.6843823 -8.480462 4.1983566 1.204429 1.0373362 7.506693 4.993516 4.329574 -1.661519 5.2746305 -1.948905 11.859441 -0.51454335 0.25263616 5.029175 -0.93512183 -3.3122265 3.271897 11.569241 3.334789 3.665413 5.958982 1.9397467 6.224443 7.334679 0.17236872 -1.4805228 -3.8373072 -8.706895 2.729124 5.0105906 -0.07428032 -0.14926317 2.460514 3.8385534 2.273652 -4.086141 -6.522139 1.4349413 -3.3159544 -3.9325783 -0.08439181 2.7690842 3.4749253 4.8366485 4.3855085 5.503471 2.8979714 -2.8311443 -1.3699092 4.249965 2.2242851 -0.49059033 -6.0208297 -9.083696 -2.5572798 1.6402584 -5.8354526 1.629248 -3.2592313 -4.7261977 0.5468073 4.0839257 -4.16577 -5.89891 2.9495816 3.2630754 -3.6270342 0.51510596 -1.3482735 5.531963 1.1833063 -4.553191 2.7284381 0.71298665 -4.6994467 -2.0902967 -3.209069 -1.1252688 -7.3282347 -2.0716236 -2.4720037 1.8091778 4.218961 -1.7041752 1.4510331 -5.788335 -0.82143706 13.0469055 8.98964 -3.1282358 -2.168173 0.8960644 -0.34838432 -2.4657485 -14.867593 -4.573274 -2.5344617 5.88064 1.757967 -7.6412206 -4.2315674 -2.421858 11.519041 5.2035203 6.488318 -1.7941952 15.867301 0.21045518 -2.5706995 -15.661637 1.4135425 -2.9313877 2.87502 8.67545	Norcaesalpinin D is a diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, an enone, a tertiary alcohol, a diterpenoid and an aromatic ketone.
25246052	-2.0692475 7.804799 4.275885 -1.7043103 1.4665349 -22.227757 0.66164124 0.3980524 9.754518 7.1802526 3.634757 -6.6416006 -12.135999 5.6797833 6.3218017 -2.8284962 3.7814035 -7.76298 -24.358507 12.978019 -11.061172 -16.118248 -14.307269 -6.2287827 -8.826717 6.2651157 3.6926107 6.6194725 2.4671476 -5.927593 3.3914027 -3.7933545 2.2344184 11.872682 21.418713 -1.2527716 -5.804197 11.699356 1.8581308 -1.1631039 -13.228476 -0.37804043 -3.1844466 2.2606988 -3.224096 0.8479559 0.4942934 7.2474723 -1.8568023 24.968212 11.34641 -5.988708 13.760376 1.8507422 17.455389 -1.255785 -5.7950964 9.364553 -7.0571113 -1.2596855 5.5576997 -7.3191323 0.11483208 7.385623 -8.375781 -1.3762339 3.7666452 5.270398 -0.6656283 -7.974396 -0.14580576 5.3688674 -12.263815 3.3757358 -0.52938676 -7.324638 -21.238028 11.539567 0.2219038 4.9359326 -12.348873 -9.564763 -4.988208 5.9121904 5.8942356 -6.0642724 11.57096 1.8892307 8.430072 -1.4430257 1.0419911 1.8759142 -1.6584985 3.5374265 -6.2811537 -5.1120462 7.462662 2.5447373 0.70862126 -7.756058 11.373304 -0.9996941 -15.98133 -0.7871728 14.649365 2.8189137 -1.2154781 -1.0451145 1.2263979 5.056805 -9.856499 4.969914 4.4341764 1.1610351 20.958536 -12.851982 -2.4894166 4.6946993 14.216184 8.562653 13.222963 3.4922583 -15.192361 -3.9403741 8.137034 -23.05741 20.83668 8.772583 -14.547877 7.1314116 2.4048877 6.1345563 -14.433488 18.206524 23.260248 4.605856 8.973667 -5.3236637 17.522892 15.536381 -7.979451 -2.1978173 5.702852 7.5364103 23.119398 -5.3624716 -5.4505835 18.94114 -14.934726 2.544507 10.544498 7.983334 -12.269098 1.1127764 0.44871494 6.0144906 22.958794 9.940797 19.711817 -4.8236203 -20.978884 1.157739 -9.042918 0.26089987 7.0939393 -6.085784 28.659348 8.820027 -16.135025 0.9894582 7.65254 12.577607 8.215016 -3.936885 -2.1719208 -0.11038764 13.28032 14.426895 -1.2193544 -4.2376757 -10.881027 4.525948 -9.708413 -0.34975123 0.9073761 -6.961332 2.7872005 -10.359605 7.21468 1.1123714 6.3580294 8.891686 0.90168303 8.168854 -3.8522897 9.202845 1.1750411 0.39354697 4.5681086 5.6199164 -0.46648228 -1.4686728 6.945763 14.546507 6.13505 -0.6541098 -1.3820956 1.980528 -0.8557975 10.386701 2.0573914 -3.0930092 -8.243185 -5.243227 -6.3176546 8.961338 -1.1428645 0.45535988 3.914732 -8.15399 -2.0610497 -0.97204494 1.2884744 10.743298 -4.1846933 -12.307986 -13.783885 1.7823334 0.91620815 7.8303385 -1.6663263 2.2483096 1.7604854 4.7996073 0.26203233 0.82679886 11.986487 -0.9034518 -12.065574 -3.636996 -1.3506778 -2.360932 -1.8696651 -3.403961 7.6367035 0.4455037 -1.9994826 -6.3839345 -5.7051163 -2.03848 5.622987 2.3339632 -5.605962 9.938395 8.802481 10.151671 0.039101854 -22.397324 -3.0478644 6.8828874 -7.09782 -5.2992125 2.2117906 -4.0046964 2.5259697 -4.0562615 8.098207 7.3387866 13.77582 0.53641206 -0.5384738 0.38274267 0.9885297 -0.34418646 17.575241 10.810133 0.6454774 -8.777704 6.1897345 6.2605844 1.5458992 -4.2578626 1.0562676 1.1199232 12.568134 -13.306094 -8.658271 -4.0407934 14.469249 4.4766097 5.1271677 -9.51816 19.158998 -3.3808334 2.2959688 -19.585665 -2.620648 -6.243765 9.947964 3.649035	N(6')-acetylkanamycin B(4+) is a quadruply-charged ammonium ion arising from protonation of the four free amino groups of N(6')-acetylkanamycin; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N(6')-acetylkanamycin B.
71581043	10.208231 21.59478 8.234198 -13.106618 7.6543055 -26.616556 -6.109219 20.399506 0.75039107 16.684061 21.29871 -19.031778 0.30783314 4.210878 4.42618 -14.125698 5.004118 4.6042166 -36.72625 10.651853 -23.935095 -21.075266 -17.884254 -26.618542 -18.22819 14.228312 5.168296 24.339521 -12.773409 -19.499157 -1.0752468 -7.099739 1.6192187 19.26528 24.25657 13.215113 0.270852 29.977365 -1.9793404 11.730068 -14.720219 -8.450762 -3.9403532 -9.433898 -24.779703 2.3414733 6.288571 1.6445386 -5.400344 11.613443 27.873407 2.1691606 18.761719 15.054567 21.545185 -11.678821 3.5453386 -3.426854 -7.8505774 -13.999917 4.589778 -19.90551 8.424586 22.260363 2.1000082 -0.22453962 7.046253 0.64424086 8.777833 -1.2413715 1.5326483 5.580389 -22.625523 11.466342 -3.5369234 2.9493432 -19.734377 11.720014 8.060944 6.8314104 -13.570863 -12.529522 -0.82765955 13.497243 4.41146 -2.696202 13.858149 10.599723 24.455025 -13.82877 -1.9867947 5.2122974 12.235261 2.0297139 -8.058258 -0.89822483 16.128954 -2.319116 9.508213 9.222162 13.574487 11.808751 -14.67492 -2.2676518 -10.7421465 1.1931154 1.9566811 -2.1138766 11.9851675 28.646538 -21.858036 -0.013018951 -19.734426 -3.7715309 15.67898 0.41827703 -4.444031 3.5905101 18.445238 20.882994 29.472513 -0.7526922 -27.723715 -1.4693627 15.373885 -36.239033 33.776962 24.778637 -1.7587205 26.34898 22.239574 -7.1429768 -20.136738 21.389927 29.741991 -0.6588901 11.759463 1.5563517 36.776752 15.505428 -5.49208 -4.945927 4.3495655 20.631927 34.293484 -34.713203 -8.273528 34.252815 -28.329826 3.2514784 16.194933 1.3316262 -27.747082 3.2247114 -9.559233 7.8402452 21.309206 27.684103 34.164154 -11.49617 -22.26724 5.7145014 -23.74605 -16.85633 15.859117 -11.209434 29.248644 19.954979 -22.277592 5.3335204 9.888035 18.798231 10.155205 -5.6402125 -0.22458649 -6.939515 33.953358 13.400982 -8.653215 -15.802362 3.421148 0.9029166 -11.015242 -2.475096 17.627993 4.4250536 -5.920919 -2.6905048 7.412585 7.1511664 15.982918 23.346148 0.1720441 -3.7537498 -8.262314 6.139819 4.4570856 2.3927042 1.6617198 -0.41751724 -15.356444 -11.294313 13.858738 19.138493 4.1294804 -3.035465 3.5806837 -2.9113438 13.579246 13.233839 -1.7941931 2.5647604 5.214459 -5.2495346 0.5572153 8.3972845 -9.376761 3.8147902 19.95221 -3.357613 -5.238829 -0.6865542 -14.002815 11.068374 -31.33614 -7.4475245 -8.2220125 -0.22347383 -4.6710124 3.6800644 -0.61199605 14.348674 -10.059653 -10.791752 2.6045868 2.1450639 27.567102 -5.586705 -6.066787 -4.682377 6.6046505 -2.4951696 0.6775384 -8.958395 14.422997 2.0176768 4.914577 -7.4439416 -6.9801855 6.7295504 19.647877 6.7937336 4.545103 1.3630815 -1.2950816 5.062217 11.130093 -24.437761 -10.674399 -9.081235 0.98182786 -13.76996 -3.6061358 -6.993319 11.262773 -3.4687364 6.5932894 -1.6284033 16.082518 -9.2710705 -5.1034184 3.292034 16.049032 2.481325 21.110064 14.444339 -4.0200534 -15.838943 6.2308483 -0.60648143 -2.7591815 -6.137414 -11.586811 -2.0196083 19.824577 -4.006631 1.6320417 -9.464363 13.299661 0.35243797 23.539707 2.901545 18.202692 -6.1986217 7.7138615 -21.068941 2.5873542 9.162134 8.862806 11.999463	(13Z)-3-oxodocosenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z)-3-oxodocosenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z)-3-oxodocosenoyl-CoA.
5353002	1.7814047 3.2263272 0.45078358 -1.9627382 -2.2176309 -0.57550544 -3.7943873 -0.34629452 -5.610844 4.272478 5.27975 -3.0466907 2.5781128 2.778188 0.47027493 -1.3699528 2.650484 0.3869988 -4.4710093 1.5642678 -2.0542238 -0.4137349 0.13514484 -2.6773171 -3.2503753 0.74944574 0.89525044 4.712431 -1.8948622 -2.1982982 0.06887662 -2.7336326 -3.3521702 2.399022 5.713641 1.9517181 -0.6810409 3.2525222 -0.20946822 1.8586206 0.41746014 -3.1924608 -0.09017066 -0.49042392 -2.3833263 -0.6775505 -0.25488997 0.09182109 -0.4787085 2.4002223 3.2465901 1.4728745 2.4835534 2.455385 0.516141 -0.5503587 -0.56905377 1.0838873 -0.7523215 -1.7643015 -0.48473656 -3.6031642 -0.34601563 6.054059 2.0865297 0.4542413 1.7101125 -0.5396308 2.3384213 -3.1048422 1.0082984 -0.06868854 -1.9020383 -0.19351104 0.2805391 1.0593755 -1.9574456 3.8778162 1.6563507 1.0266634 -1.3684051 1.7315995 0.9986209 4.7621937 1.4487891 -0.46577334 -0.26928398 -1.4497436 5.031876 -2.4955919 0.88663536 2.006668 2.1775947 -0.7655684 -0.8053125 1.2118932 -0.705087 1.1059927 0.43873572 1.1167362 2.2077792 -0.32370067 -2.2121842 -0.014201552 -2.9615233 2.1650062 -0.25008518 0.5276875 0.4870169 2.52754 -1.733377 -1.5627824 -5.046716 -2.5469828 -1.2759885 0.9783544 -2.936809 2.6832032 2.7274282 2.9431314 3.70498 0.25960135 0.8832351 0.6174579 3.4221714 -5.689367 2.7812974 3.8877718 -1.3278402 2.5849245 3.8668942 -3.288926 -3.1708326 1.3008887 2.4850833 -1.8753313 1.4280831 0.5158115 4.4560637 0.79341257 -1.5207921 -0.47643778 0.3377892 2.074655 2.9897406 -4.980342 -0.6721435 2.69875 -3.1039855 0.1596755 -2.3302345 -1.1580877 -5.310876 2.392878 0.83368385 -1.1351976 -1.077063 4.450288 4.870928 -1.453903 -3.01271 2.7875352 -0.3901099 -2.74835 2.6949005 1.157045 0.64968383 3.6732326 -1.1224579 1.5112087 -0.9056745 4.176087 -1.1950775 0.9493435 -0.95725894 0.4654504 4.747115 1.758482 -1.2570885 -2.4104128 0.73358715 1.6801058 -1.1231551 0.062924944 3.9579349 -0.47503036 -3.468559 -0.49624896 2.1044502 2.675985 1.1354629 4.1640954 -0.21890002 -0.96444106 1.9257649 1.839285 3.3025026 0.8404937 2.2848852 1.453145 1.1814138 0.121535495 1.53955 0.53428173 0.18120722 -1.9148409 0.34552637 -2.9726903 1.8197318 -0.6364726 -0.7983482 1.2987655 3.0731936 -2.810709 1.6750038 -0.40266794 0.63757956 -3.0693326 1.5995126 -1.172594 -1.2766753 2.986633 -1.615321 2.0845795 -6.8643727 2.2428792 -2.9965608 -0.4874766 -2.3272438 1.9959483 1.5183184 -0.12663907 1.6168808 -3.3667047 2.7965264 0.11691762 3.3936617 -1.7966921 -2.3326662 -2.9941869 -1.4113208 -0.16678333 3.0196998 -2.280483 -0.17379482 1.8140156 -0.85405034 -1.0267054 -2.2637005 3.0245261 2.22361 1.600025 -0.43973935 0.62637675 2.3852055 -2.2113702 3.5649362 -0.0010996759 -3.3013086 -2.00448 1.9155421 -0.47193384 -3.2047122 -3.3637118 -0.006098658 1.4508862 3.2984133 -1.0283364 3.6507401 0.042360216 -1.9613608 -2.264471 -0.6404351 -0.0059427246 -0.44033542 1.9694889 0.74763066 2.6796806 3.9340482 -2.715228 -4.102623 2.2425396 -1.5955641 2.9458709 2.6897342 2.4612896 -0.5955646 -1.8795564 2.4884672 2.7760181 2.1321852 1.5834465 2.6014216 -0.9915264 0.74665606 -0.8544417 0.07596355 1.1584601 -1.2116673 1.4560648	3-ethyl-1,5-octadiene is an alkadiene that is 1,5-octadiene substituted by an ethyl group at position 3. It has a role as a metabolite.
129011039	-2.986181 9.585701 3.0279245 -3.8272207 2.78482 -25.691347 -1.0033951 4.4876537 7.2768235 6.1825895 3.4130988 -9.193854 -7.2651563 7.2666454 7.232344 -6.6994414 4.323501 -5.3723497 -26.750486 14.444724 -12.682305 -15.280272 -10.788443 -14.114856 -7.8659406 4.633051 3.0409825 10.24981 -4.668444 -6.5992947 -1.5505576 -2.082505 4.06205 12.950001 14.550933 4.834844 -4.320259 14.751605 0.6771369 3.396371 -11.903889 2.4154222 -0.18294448 0.1936832 -7.563164 -1.610546 2.8164272 3.6599343 -4.3100777 21.326796 9.382179 1.0897378 11.291716 5.4387 12.270116 1.1534077 -5.7984242 5.894536 -4.8683176 -3.4190025 3.2088 -7.3622384 0.73192465 7.1843677 -7.503727 1.7422551 3.1702774 3.3629355 1.1167845 -4.2427535 1.6345721 5.165217 -9.596472 5.0843387 -2.1489327 -9.332094 -18.251804 13.4795265 3.2349026 8.267862 -6.809552 -11.09233 -4.4865594 4.661415 5.479539 -3.4989598 4.205224 4.985503 10.668078 -4.3106604 -1.1316315 -1.0726027 -3.1198618 5.775389 -0.2510758 -5.8674626 9.774228 -0.29834226 -2.4936006 -0.56054735 5.496499 0.59380716 -14.987427 -0.42004454 8.448926 4.6763816 -1.5843458 -3.371243 2.8023856 7.537016 -11.233934 3.6656466 -0.6969956 -3.1826367 14.155305 -9.866047 0.0073602125 6.7573295 8.097688 13.648289 12.283802 2.8070207 -14.708662 -7.168723 9.884175 -21.806421 18.624264 10.013546 -9.861703 9.169847 5.8062506 0.74136984 -12.107043 16.375935 22.008627 4.9095726 5.3466897 -5.0756483 18.488178 12.91194 -10.762996 -0.5029976 5.0003138 6.6681395 27.34578 -13.368344 -9.301251 16.743624 -14.653784 4.5840907 14.024403 -1.2907017 -9.266372 1.5905031 -3.1805587 7.145533 20.269342 9.242889 20.392061 -7.2844157 -19.182756 0.75932217 -10.548845 -1.8736286 9.362934 -5.1695065 30.601128 8.960203 -13.41304 -1.5123296 8.789115 10.481297 10.074438 -2.162358 -2.0186725 -0.6343577 18.279886 13.282974 -9.6317425 -5.296094 -3.1411695 3.5077138 -13.449119 0.9040978 7.142904 0.33654484 -0.3392613 -5.805937 3.2651553 1.0605946 13.050105 8.121809 3.069956 5.7066536 -3.8071146 4.003563 6.40196 3.9405375 2.0159378 -0.15501542 -3.953249 -8.57094 9.788429 16.24034 3.7100852 -1.1908582 -1.9359565 2.850452 3.0860581 11.300924 -1.3308551 0.35756466 -5.5762954 -4.5910907 1.4924994 8.136538 -6.8142114 -1.476362 4.916295 -7.599259 -2.6402075 -2.7718213 -7.6444807 8.880174 -10.39558 -9.354215 -6.455119 6.2807007 3.554315 3.8813055 0.24337745 8.835996 -0.32833153 -1.3658283 -2.5192795 1.9297966 13.127184 -0.1298842 -12.9316635 -4.1563997 -0.85937995 -4.2546186 -1.8434666 -0.97940075 6.2709165 -0.49778003 5.5823145 -8.6120825 -6.3044386 0.10817453 6.8722963 6.954768 -3.5291631 5.322524 0.7860486 6.7961216 4.8690276 -18.26051 -4.857137 -0.5346103 -6.3327217 -9.472619 0.80487 0.5334811 -0.5500926 -6.0077486 7.013005 5.5940304 10.344484 -0.2887711 -0.61120605 -0.0059474558 3.7764843 7.7125354 20.239119 10.174817 -1.3511922 -5.7961526 6.1565266 2.824737 -4.6229124 -7.025724 -1.889964 3.1469822 15.150713 -10.19483 -0.6057463 -4.117913 16.392641 2.8439603 11.564538 -7.6171203 20.13252 -2.7949643 3.107011 -16.847893 -0.642534 -4.327496 12.488332 7.065166	Beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH is a beta-D-galactoside that is the 4-[2-(4-sulfanylbutanamido)ethyl]phenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH(2-).
139036276	-1.8281935 4.4724293 -4.348912 0.44688615 -3.0587802 -1.9676551 -2.320528 0.8933009 1.420059 0.66415656 0.4907409 -3.3319364 0.7513792 5.594495 0.47416013 -1.4450006 1.7512918 1.6695977 -4.938395 0.793123 -1.5262907 -3.0252914 -0.53510123 -0.9572048 -1.5556192 -1.2454498 -0.97390974 2.1643012 -1.5455104 -2.6506882 -2.0799425 -1.3382312 1.9662218 2.9440808 1.7054785 3.3775034 -1.0892341 -0.18173689 -0.9682738 1.1257279 1.4884108 -0.038487922 0.41844144 -2.6054082 -0.85900587 -0.56382793 1.0464861 -0.39203277 -0.8465445 -0.52007735 4.043695 -0.5744399 1.7977606 3.33337 -1.2389004 -0.61609113 -0.37069005 -3.6969433 -1.0051991 -0.19929123 -0.45804828 0.78903407 -2.2110684 -1.269721 -1.6078583 1.4348618 2.1009076 4.3602366 -1.0271858 0.38707638 1.8021826 1.3356118 -1.046473 -1.1778055 -0.20775211 -3.0270896 -1.646369 3.0625615 4.1498656 4.327733 0.18016715 -3.4081392 1.2539017 2.1062517 -0.23116162 -0.5183756 0.56160116 0.1962379 3.3224187 -2.9694016 -1.712695 -0.3111369 0.47173852 -0.11982317 -2.2563093 2.5503983 1.6874776 -0.5019625 -1.6457083 -0.60879457 -2.0757186 -3.3272789 -4.6280913 -1.7053986 3.1223803 -1.0769229 1.2925782 -1.8899585 -0.650368 0.97753555 -2.4014692 -2.206201 -1.9916818 -0.98700273 2.8473527 0.8653401 0.092455655 -2.236584 2.0601192 2.2297175 1.9874685 -2.3196902 -4.5397997 -2.038735 2.6885457 -2.787678 4.3894367 1.3702619 0.79470956 1.7753053 2.9294012 -0.7802949 -1.9521613 -1.3374311 5.7520127 1.5502303 2.5940309 0.16842417 0.9202863 4.3054743 -0.22011065 -1.2853906 -2.6523752 2.7110622 2.9398074 0.577359 -1.3193979 1.2732303 -0.4671054 -1.7046374 1.9980729 -0.92403924 -8.217102 0.08036717 0.016315557 -1.9515978 3.6378005 -0.2664826 -1.0212915 -2.019046 0.8508071 2.6900625 -3.5757723 -0.037505727 2.95151 -3.268156 3.2787006 0.97213864 -2.4191697 -2.8101017 -1.2404829 0.27339152 2.6828141 -2.4254763 0.80486333 -2.1151965 0.9465882 1.408881 1.0129974 2.6053605 0.652075 -0.61794096 -3.5251389 -2.6449368 0.17370127 -2.838834 -3.7856941 4.1566744 1.4062257 -0.7565595 2.860961 2.3133388 1.6246758 -0.039019667 -2.667034 -0.22442588 3.1487067 -1.9677702 -1.3720951 -0.96002895 -1.7053325 -4.5103188 0.22516915 2.3590736 -0.19175649 2.3729033 1.3615514 -3.6593556 2.9511218 0.9654463 0.9402398 4.595429 2.3380477 0.9590484 3.1305947 -1.5984997 -0.5224608 0.45658654 -1.3043871 -0.7144649 1.0528996 -4.317735 -1.1780281 -0.59142363 -3.0635905 -1.6478546 3.799112 -2.5571518 0.038392078 -4.2994976 -0.375508 2.672107 3.0371766 -1.9416873 0.35090327 -1.0631241 0.41140044 -0.9310454 2.3488095 -1.8286391 -0.5326206 -3.902348 -2.731594 0.25163656 -0.359816 -2.7548137 2.7424319 0.8039171 -0.82708526 -0.10635268 3.8169053 0.88808924 -0.5713223 0.49474484 -1.8675466 -0.3431596 2.5500207 -1.4328108 1.2209921 -2.044677 0.10310056 -2.833434 -3.4710844 2.2787437 -3.1829479 0.2532835 0.5875099 1.0441226 -0.24624844 1.6147726 1.9273146 -0.015391171 -0.26362973 4.3142 2.1274052 -0.4421871 3.174464 1.8951067 0.68107384 -3.0866148 -4.780456 -2.506081 -1.8072379 2.3022568 2.9975612 -2.1862335 -1.3925921 1.1914799 2.024356 0.5329033 -0.39645073 1.1691011 3.7601976 -0.96480954 1.485594 -1.4858348 3.28738 -0.73080546 -0.4086273 1.4658672	3,6-dihydroxypyridine-2,5-dione(1-) is an organic anion that is the conjugate base of 3,6-dihydroxypyridine-2,5-dione, obtained by selective deprotonation of the hydroxy group at positions 2. It is a conjugate base of a 3,6-dihydroxypyridine-2,5-dione.
53478103	4.70783 9.666582 4.7078166 -13.280455 1.3481717 -9.286291 -7.117457 8.621637 -10.853249 7.5481386 13.185687 -13.147337 3.915846 -5.2705054 -2.6046348 -7.119621 0.8371811 11.409397 -17.520205 -0.59625554 -7.2885222 -4.2408266 1.8921711 -21.570873 -4.9884167 11.719887 1.0447395 16.4966 -10.529929 -10.196057 2.0994065 -10.057485 -4.002196 9.32936 15.200009 10.675234 -7.89236 23.749022 -2.472828 12.333237 -3.026809 -16.099556 -2.044788 -5.730281 -17.67894 0.45110995 -4.233242 7.0709453 -2.73097 12.043161 13.771139 7.890935 11.103701 9.86041 7.8737974 -12.979317 2.0508976 -1.8597988 0.2006923 -5.9139686 -3.1491454 -19.12042 0.9981169 22.906895 9.506375 1.9551034 0.41848958 -2.4046702 8.545481 -5.8080573 0.57900655 -2.5718198 -8.746551 9.692526 -4.308047 1.6884263 -3.6762042 12.689376 4.0163107 3.5491087 -11.764373 -2.0572472 1.1905909 14.029348 4.64785 -0.17019236 5.257483 5.8467655 22.390228 -12.819662 5.331896 10.163062 11.346031 -2.4514039 0.26005393 -2.2819602 3.4188387 -0.1294446 9.536392 11.647687 9.671307 6.8971343 -9.456428 -1.7940531 -16.984863 9.329248 2.709989 1.6948287 6.609887 16.157505 -7.876772 8.153628 -16.08699 -4.4357924 1.2664927 0.7014087 -6.3653975 8.660692 11.493534 16.211494 21.936361 5.302644 -7.8923655 -1.3479443 9.4094095 -28.97146 14.284497 21.412514 0.9704826 14.088777 20.33922 -12.715701 -7.686192 8.361159 14.392843 -4.697416 7.2954845 5.3185735 24.149942 2.3178213 -12.1089945 1.704555 1.1274334 8.167004 19.84918 -28.403736 -8.679857 19.79562 -15.429237 2.1694968 4.414314 -0.049853936 -13.886643 4.835818 -8.622086 6.362215 9.5160055 19.00415 28.194702 -3.1368966 -20.044373 4.9781637 -9.077969 -13.1278715 14.3428955 1.8732339 10.78541 17.601498 -9.43705 14.011894 7.769641 15.451226 -2.9117155 3.3679383 -4.388526 -0.21883197 24.8464 9.17569 -21.319487 -20.838232 2.0529566 2.7468312 -8.913468 2.872788 12.943872 7.626413 -4.222742 1.3016968 9.4878435 15.322863 3.7773542 23.779339 -3.2364204 -1.1893929 0.34552753 3.1903496 5.211238 12.442658 9.579794 4.124217 -10.73615 -0.7004793 6.2822328 5.978811 4.4053235 -12.814818 1.6640255 -0.88050103 0.9171752 1.5962434 -8.880266 -0.38096854 10.553266 -17.37449 1.3878148 -2.515583 -9.689084 -5.8517027 16.905293 -6.5612774 -6.631203 13.405223 -10.893185 9.810695 -33.133137 5.911456 -10.567554 0.90281016 -11.697861 12.178386 3.9136772 4.178426 -8.793933 -10.477174 2.9157917 1.9996423 21.981043 -0.6641305 -10.599587 -1.123525 -2.4782012 -4.630084 6.038669 -4.729949 4.772059 6.5713296 2.9771242 -3.2509136 -7.3523664 16.48044 12.376878 -1.3485206 -3.0478015 1.862785 4.9219694 -6.995447 12.911055 -12.798664 -12.762618 -7.8097477 4.35184 -10.87967 -1.3566432 -8.0582 10.323454 0.1742227 2.4942858 -10.538704 14.360984 -6.37562 -9.670197 -6.584976 2.39279 5.0272174 1.4630986 22.927317 -7.032926 -7.152199 14.004341 -7.753608 -10.476498 1.1898388 -6.282352 -3.0848298 15.735337 9.818686 3.5864778 -5.643507 12.1825075 11.005429 14.552185 4.479107 11.942631 -1.1592331 8.161153 -12.010001 9.288876 -0.83193386 6.286523 8.958782	1-[(9Z,12Z)-octadecadienoyl]-2-octadecanoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as (9Z,12Z)-octadecadienoyl and octadecanoyl respectively. It is a diacylglycerol 36:2 and a 1,2-diacyl-sn-glycerol. It derives from a linoleic acid and an octadecanoic acid.
5364672	5.3738055 6.791315 3.268096 -11.4054365 2.1994758 -5.3855286 -5.770531 8.488731 -10.085081 7.6302795 10.175606 -11.66261 4.4743485 -4.2399583 -2.034653 -6.9666266 0.5137891 11.248344 -14.452141 -2.0266385 -5.721636 -3.7152007 1.6364458 -20.568914 -4.698842 11.791129 0.8616487 16.005884 -9.884661 -8.5359335 1.6748558 -8.003557 -2.2945385 8.713545 13.751626 9.4767065 -7.1962996 22.013674 -3.7125728 10.899626 -1.4644483 -15.431202 -1.2296613 -3.9195755 -15.540624 1.0900176 -3.8877892 5.1621947 -1.6538134 9.369842 11.5569725 6.4877777 10.506771 9.008173 5.825567 -12.914865 1.0445926 -2.3590572 1.7775786 -5.595915 -2.7323713 -17.033379 -0.54815173 20.989925 10.813119 1.4656942 -1.3547564 -3.1313105 7.089024 -5.8243365 0.80987155 -4.4304404 -7.464128 9.074339 -3.0758 2.4774494 -2.047706 11.39444 3.7400393 1.5505893 -10.602834 -0.9384806 1.959186 12.65703 2.69221 -0.05958002 3.788663 3.70709 20.316568 -11.849071 4.8346343 10.676656 11.767241 -3.2214868 0.28606695 -3.1566434 2.206457 -0.3516308 9.748057 11.87206 8.049834 7.075682 -8.06956 -0.7107303 -15.1516695 10.052297 3.2388322 1.2657439 7.238132 14.92391 -7.7868686 9.469657 -15.224285 -3.7206798 0.33712715 0.054018766 -4.577527 7.5207944 10.292274 16.281713 20.377453 5.2522755 -6.127426 -0.29730964 7.9204836 -27.282707 11.600557 18.20646 0.391581 12.804806 19.388716 -13.622473 -5.8808875 6.4033704 11.477555 -4.7676287 7.5011253 4.79502 20.705454 1.3716805 -10.963146 2.8151922 0.81853414 7.197505 16.25935 -25.616812 -8.3696165 17.281504 -14.795624 1.2646923 2.8779867 -0.83145356 -11.788203 4.8930554 -8.377407 5.981468 7.366699 16.571066 24.737782 -2.0901282 -17.699654 5.31431 -8.496292 -11.621223 13.740435 2.5444 7.0113115 17.00362 -7.900828 12.474945 7.16883 14.224293 -2.7764843 3.0110686 -3.7818427 -0.32132035 21.357458 7.1212177 -19.489653 -18.90611 1.6223797 3.3850708 -6.9636397 1.3913207 11.997634 7.667143 -4.0185156 0.38165283 8.216252 14.305889 2.047175 21.326342 -4.2547417 -1.2163235 0.7257477 3.3450165 3.3868866 11.038657 9.488714 4.299845 -9.842068 -0.4209556 5.237441 4.237645 3.0362809 -12.758498 0.9842565 -0.9081138 0.65158033 0.23264612 -8.789115 -0.1429449 10.120552 -17.281574 2.1221123 -3.7983484 -8.846131 -4.9677134 14.020646 -6.1013556 -5.9816885 12.207319 -9.655708 7.7500606 -30.212297 5.262127 -9.2437525 -0.8533105 -9.872861 11.380263 1.969826 2.9001887 -7.1616025 -8.1168585 1.4635125 1.5070969 18.994125 -1.1458291 -8.132788 -1.0154034 -2.8300455 -4.7012186 5.7558804 -3.96841 3.3154073 7.187769 3.6665888 -3.2381272 -6.949988 15.481787 10.431469 -2.3190887 -1.6674144 3.1427498 3.6541328 -6.161381 11.566353 -11.71529 -12.102938 -8.228647 3.5388887 -9.166743 -3.2649307 -7.688876 9.292784 0.60612977 2.100627 -10.536399 12.270568 -4.7515864 -9.270793 -7.209983 2.0853317 4.075702 -0.95414555 19.7042 -6.341348 -5.4718423 13.125471 -7.9936714 -9.939563 0.87087655 -6.209907 -3.805266 13.666544 9.17514 3.2500014 -4.143286 11.060088 11.848722 11.938558 4.8790364 8.918224 0.1791332 7.620293 -8.650438 9.7751875 0.15909326 4.871626 7.566421	Oleyl oleate is a wax ester obtained by the formal condensation of oleic acid and oleyl alcohol. It derives from an oleic acid and a (9Z)-octadecen-1-ol.
131953098	5.9678855 7.2063093 1.9299204 -5.7049127 -7.343182 -13.098347 -5.365655 -0.6635042 0.8577445 9.378087 14.014686 -7.549041 1.213791 6.867845 6.002687 -5.8840632 12.609817 -3.6926074 -18.370703 6.4375463 -1.3476721 -14.361745 -8.237384 -5.4188647 -11.618609 1.528913 6.100941 16.804405 -1.900845 -10.679714 -0.3929626 0.3823005 -1.0834177 8.293072 19.378113 3.3092275 0.31909278 5.8674273 3.2473636 1.871343 -4.26261 4.54099 5.8011165 -5.2309537 -2.1187136 2.767418 -2.0265431 -0.008364428 -3.1567173 6.912205 10.538626 -3.285247 3.4003465 3.4170225 5.86606 6.3377695 -5.5884457 8.501041 -0.81697845 -2.6879508 8.54288 -5.599915 -2.0041175 13.124956 -7.685023 2.1800919 5.773148 4.7974195 4.630041 -9.088945 2.7129927 2.6769588 -14.150895 -0.21336238 -0.46993005 -5.153489 -12.627962 13.61306 4.2224874 7.918589 -8.199262 -4.532145 -3.263045 12.263573 4.0886927 -5.612638 -2.50373 -4.748063 10.764411 -3.9282584 1.9057822 -1.4886392 0.6751276 5.3415546 -2.6401196 1.1902975 3.867146 1.5534925 -5.3886533 -3.2289953 7.623732 -9.337365 -9.576589 -1.3064086 4.4883585 7.849541 -4.6840587 -6.721606 0.5040288 6.109222 -6.177217 5.81756 -4.4846935 -7.2572846 9.154804 -8.085104 -5.279108 6.9762383 8.05462 12.877789 7.4345617 0.6998659 1.903749 -2.584457 9.00385 -18.895155 14.964751 7.372938 -7.7782383 9.614375 -0.5705843 0.5211328 -14.078073 10.357785 15.805345 2.085433 2.3233123 -1.9735615 17.844133 12.997111 -2.9455817 -0.5738232 2.4665344 5.757033 11.722714 -17.932749 -10.615719 10.88539 -6.385983 -3.3153813 -3.9175 0.19056061 -9.45497 5.4824424 6.7632914 -1.659686 5.133143 8.608092 15.902239 -8.036711 -13.814484 6.0717 -2.1230826 -4.3084993 0.13039783 0.73876524 18.263302 12.472319 -11.5943165 -2.790463 3.449716 15.167302 1.3938726 4.0201297 -5.875601 -0.027683109 8.261076 9.969059 -4.254138 -0.5169266 -4.3736987 -0.3169101 -15.893816 -0.7956027 2.5689943 -0.49513757 -9.123003 -0.7998165 -1.0777059 -0.2961565 9.658393 7.9309487 6.1842666 -2.1541007 7.4835596 5.5049953 13.801022 -3.192678 4.647877 4.392382 2.709705 4.244544 3.2430964 11.551246 0.6169021 -1.0941802 6.370881 -2.6152372 5.366647 3.0871658 0.083813176 0.5508361 -1.2907596 -7.7025847 5.7717214 0.88942754 0.30763435 -5.183624 4.0321965 2.0150511 3.0778575 2.4107683 -7.6197705 3.0185854 -4.5387373 -2.0064633 -5.032474 4.117848 3.5681262 7.9079676 0.96693164 5.3373446 1.7454906 -3.237586 0.116144784 -0.32376823 2.3727305 -4.519049 -11.635213 -13.087773 -5.124658 1.0064912 -5.388004 -0.5794395 -2.0338125 1.7758797 -2.1335385 1.170265 -7.4729524 -0.69485503 4.7249317 3.0121262 -3.7028587 2.849968 2.9438038 4.862983 4.754662 -5.78851 -1.4949876 -2.6848075 -6.6034384 -4.595521 -4.642421 -0.29790673 -4.0857754 0.4321958 8.561035 2.9564555 8.86648 -3.589585 -1.1581018 -3.4255223 1.1715289 8.738634 4.528379 7.400815 -2.8210108 4.5323224 1.1785288 -0.22485182 -12.279007 4.9927206 -1.3379102 1.6045566 2.6252851 -2.5789013 -7.3693233 -0.47538492 10.634158 8.397684 8.852635 -1.8887405 11.10425 2.73989 -3.0828526 -12.584821 0.1609704 -1.8836884 6.926545 5.806036	1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid is a retinoid that is 5,6-epoxyretinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl residue. It has a role as a rat metabolite. It is a retinoid, a beta-D-glucosiduronic acid and an epoxide. It derives from a 5,6-epoxyretinoic acid. It is a conjugate acid of a 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronate.
53239802	-0.23968634 11.926632 1.6920394 0.15812792 2.2108634 -21.441553 1.9347953 6.2898474 12.887013 3.960953 4.8809943 -7.3489256 -7.50029 11.527544 3.213771 -4.018952 4.7294908 -4.2600055 -24.916847 12.056471 -11.161388 -16.406723 -13.09741 -5.1357245 -10.405697 1.238653 0.113459036 8.786287 -1.579667 -10.147354 -0.043790706 -2.3752515 3.493287 9.130992 17.47823 2.979579 0.37791392 9.507988 -0.32706976 -1.1149896 -9.343927 6.2684155 -1.5607657 -4.3231616 -8.036137 0.19419786 3.2491097 3.5694234 -0.88565356 11.185233 14.486313 -3.8429668 9.392174 4.0961475 14.907955 -3.9875205 -4.0336385 1.745684 -8.183811 -3.0074506 4.6180553 -5.073846 4.1152654 5.9146695 -6.15258 2.7083037 5.1375337 4.5389004 3.9138799 -6.189251 2.6973403 5.6694317 -14.464727 4.853006 -1.2850409 -3.890713 -18.585968 10.418266 2.4646537 4.896583 -8.707665 -10.64752 -2.9021816 2.725138 1.2155299 -3.0792933 11.948703 5.082916 9.439172 -5.494281 -3.2060356 -0.93281525 2.5778766 3.7180004 -6.9333744 -0.2963845 11.656859 -0.15449643 3.0350118 -2.8704164 7.868645 2.1317425 -14.841845 -1.6080346 6.563398 0.057285823 1.0875759 -3.170924 2.4354548 11.300485 -11.438981 -1.0914319 -1.4463111 -1.0559124 16.450262 -4.7446623 -1.3212146 0.83316183 11.860386 7.7311263 12.0533495 -0.0018162429 -17.44007 -3.4987621 9.350233 -19.489687 21.237715 11.521991 -6.01214 13.570286 4.017112 4.56548 -16.567795 16.250292 23.89464 3.3390539 9.575867 -1.2573633 17.65448 16.153473 -1.4039683 -3.4080043 1.9545109 7.073269 23.949883 -8.119564 -4.0129776 20.77772 -13.93427 0.7463262 11.219988 4.1030416 -18.715185 0.6087187 0.29143733 4.4237556 17.952301 11.305312 17.029161 -7.6605453 -14.205066 2.3444524 -16.144598 -3.335059 6.249222 -8.414446 27.065601 8.389028 -15.036246 -1.8759102 9.273969 11.265508 9.520715 -4.1963778 -2.0652008 -3.5364585 16.415255 10.284504 3.3756356 1.3303206 -7.1555 1.7596258 -9.600811 -1.5432376 3.1363947 -5.2978153 0.15774392 -4.7929544 2.4273055 -3.8681734 10.377674 7.306459 4.4954543 2.4400496 -3.52557 5.7027555 4.173752 -2.3932009 -3.6491873 0.6853039 -5.2187996 -6.82173 6.9831815 14.787608 7.2260137 4.643704 0.58648336 -2.159101 5.425303 9.660973 3.1432467 -1.7521889 -5.8174067 1.5990536 -4.3534756 7.1077523 -0.93236446 3.5068226 6.5458694 -4.0082664 -3.5781562 -6.9546146 -4.6934166 5.3208413 -6.433111 -10.603886 -7.6238728 -1.1118903 2.608069 -0.7034186 -0.31658798 6.2354026 1.3602791 1.2136403 -3.644837 -1.5203735 11.4433 -2.2626112 -9.387425 -6.0621786 1.4887792 -4.1066546 -4.6897445 -4.879964 9.56623 -0.15798488 3.733869 -4.897778 -1.893179 -2.9810193 7.4497027 5.5574455 -0.64054227 4.600866 3.0039797 10.281964 0.18108745 -15.020838 -5.4574213 2.1628263 -4.7348523 -3.5678203 -0.87613654 -1.0124204 1.8944123 -4.139438 3.898879 3.7842052 7.437221 -2.555229 1.9787138 1.8046428 5.446548 -1.6026776 16.09417 11.306878 0.8770484 -9.350896 3.9091535 6.323071 1.03932 -7.2916756 -3.8367245 1.3996134 9.11027 -10.128389 -4.1454115 -7.3071203 9.68616 1.1850357 5.543743 -5.2878556 17.181053 -6.396197 3.638979 -12.7631 -6.229019 -1.0039604 5.8344398 6.6381755	UDP-2-acetamido-2,6-dideoxy-beta-L-talose(2-) is dianion of UDP-N-acetyl-6-deoxy-beta-L-talosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-talose.
11126032	9.709996 27.904402 4.611519 -11.021837 2.92855 -28.639038 -3.910668 14.007108 -4.549035 14.3885975 22.75683 -17.697163 0.6168647 6.3277125 1.4416716 -7.2727284 9.278156 10.613315 -39.38221 14.738253 -15.772707 -15.601525 -10.260027 -23.676529 -18.60755 13.240217 2.1497653 26.11832 -11.954521 -13.454587 0.7760312 -7.3878 -2.9718866 16.002552 33.720284 13.107878 -3.5704303 31.56602 -3.2323709 8.617342 -10.518426 -12.232914 -9.4077015 -11.6542225 -28.03104 3.2066205 0.06799206 6.623361 -5.358162 17.85892 27.45088 7.1358924 20.082985 14.383566 22.148903 -15.909957 -2.2042148 2.197926 -9.66745 -14.029985 3.0861723 -27.448261 6.6995826 37.853016 4.9921203 4.9886947 2.662757 -0.6105129 14.547513 -10.929062 3.098147 2.4596925 -23.445524 15.810036 -1.2146606 4.440241 -19.582134 23.243298 6.339176 8.119981 -14.148683 -7.3481827 -0.13371392 16.518154 2.3189375 -1.4098855 15.028515 7.7014074 32.029865 -18.975227 2.799582 7.165462 16.420183 -3.6879027 -6.458756 -3.383446 17.197744 -3.8603115 15.563312 9.507766 21.034636 11.883501 -21.90649 -5.347171 -15.762639 7.262432 3.7370644 0.8098732 12.893441 24.687904 -18.385475 5.7340345 -19.235916 -3.870768 10.393553 -1.3924897 -12.391224 10.447838 20.720707 21.277462 33.40813 6.5566015 -23.451157 0.11295816 17.011427 -44.120182 30.454243 32.957962 -8.417429 27.13989 25.017962 -9.099804 -18.703892 20.370874 35.08925 -5.130095 19.40369 1.6774983 37.129845 15.241263 -11.527785 1.2836418 1.5517683 12.86992 37.553753 -38.86289 -12.237529 37.09043 -28.200144 4.861951 16.151308 2.3409204 -30.093454 3.7261903 -10.288479 13.708848 24.50847 31.775549 44.833954 -10.234914 -31.07073 9.827305 -22.9224 -11.715077 19.805607 -3.8812518 32.051567 22.313997 -20.891241 11.04153 16.339058 27.660086 5.7079635 1.5055497 -5.219351 -0.7943383 39.301968 14.024633 -15.555711 -16.087864 -4.6959653 4.781245 -15.36007 0.7392122 20.183033 6.432688 1.0074451 -5.849167 11.037836 11.3276 9.175231 32.51115 5.403579 -3.7838638 0.7971231 12.163225 12.085913 10.894821 2.7897656 3.865738 -14.839084 -4.007768 16.122112 13.365162 13.811409 -6.792531 0.85081255 -0.764575 7.883273 12.823868 -5.8193865 0.25363564 6.522028 -17.915981 -0.06531424 0.29132372 -9.170209 -2.9620018 27.525782 -9.858242 -15.498532 9.551324 -12.215031 16.956293 -36.949078 -3.3388667 -19.248234 1.712237 -9.7304735 11.42365 7.357655 10.72291 -9.388439 -8.520479 -0.33881497 0.39701954 33.691967 -6.989105 -19.727991 -8.3339815 -3.6021192 -1.8925788 5.6722264 -7.2370267 13.706325 5.364013 -3.8728852 -7.865227 -4.5392528 15.852941 16.53697 0.3354436 -4.39408 5.2434053 9.3649435 -0.5345973 11.869311 -25.446215 -17.671486 -3.2298493 0.87363046 -13.783305 -1.9436685 -10.258675 16.239906 -3.233481 11.097844 -11.432098 18.003632 -10.977591 -10.104716 -0.14266585 6.8030825 -6.4331403 13.1663065 35.71703 -10.176702 -19.60639 17.653473 -4.352694 -2.8060994 -3.5920405 -13.491676 -1.5266817 20.966888 1.4443501 5.824818 -13.754711 15.718794 9.068007 14.778529 -5.60096 20.805727 -4.841292 10.443708 -17.366043 1.438772 2.2696495 12.252592 12.626769	1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1D-myo-inositol 3,4,5-triphosphate) is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid.
5460295	0.9089819 1.1533395 2.0695248 -2.9057937 -1.6764687 -4.880606 -0.22975555 1.6006715 -1.2691984 1.5493718 2.9461412 -2.5360248 -0.46341738 -2.1444604 -2.088848 -2.2101643 -2.5396147 0.058715433 -1.6931063 0.82363164 -4.865433 -3.7780876 -2.7206573 -3.3591044 -0.34866077 1.7448277 1.8660741 1.2991667 -0.22743553 -3.042728 -1.5298426 -4.719814 -0.34648234 2.0136259 1.9437684 0.9471452 -0.2165 2.3781736 0.80124736 4.9216228 -2.379124 -2.5976973 0.22022453 0.45908022 -2.1450226 1.7152617 0.40803665 0.3511956 -2.1254096 1.6326308 4.636571 0.32233268 2.043983 2.1360583 1.8439833 -0.20458281 2.1405354 -1.0593486 -1.5351808 0.3691222 0.9651878 -0.9307401 0.6326218 0.7056957 -1.7568325 1.5291041 1.8563017 -0.42878222 1.4902669 -0.71760845 1.1610389 1.9845821 -2.39213 -1.3974733 -3.117021 -0.49392226 -2.0070004 -0.9075537 -0.8509291 2.286971 -2.0116632 -3.4730544 -1.1473116 0.8060958 1.5818539 -2.2137058 0.0072348043 3.4421315 -1.3694777 2.3702438 -0.77003783 1.5703759 -1.3940495 0.94228345 -2.9310791 1.5045623 0.5983294 -0.462513 -1.6686944 -0.9857874 1.4737773 -0.22439863 -1.8534087 -2.295352 -1.9753258 -1.2444414 -0.3956347 -1.6289954 -0.2661231 1.0526668 -1.3280278 -1.5909265 -1.9403995 0.96332026 2.4289505 -0.39633983 1.9587219 -0.3049768 2.2980251 0.7720232 3.153227 -1.4686843 -2.406156 -1.6877089 -0.44644028 -1.8905683 3.0248756 3.9853895 0.18134639 -0.6673803 2.9179773 -0.2781508 -2.4679644 0.96836895 1.1582063 0.72753656 0.8854434 -1.261352 5.1396065 -0.86463785 -0.36970797 -0.656298 0.794569 3.8346858 3.7740936 -2.4367342 1.2272565 2.1426811 0.2844469 0.78806937 -0.086452566 1.4635947 -3.5966074 -1.7737986 1.1342143 0.27023566 3.4317155 1.0152674 1.4515672 0.4661615 -3.848422 1.6865159 0.056852326 -3.1163876 0.5380112 -4.9566274 2.6532636 0.9157308 -2.9692369 2.3437784 -0.09824942 2.0065935 0.8859442 -0.3436064 0.98312145 -0.831305 3.2253978 1.8610587 -0.056559265 -4.5509353 3.6464868 0.4364153 -2.1214738 0.7278435 0.63721603 -1.0997237 -2.7547917 1.2206895 1.6806335 2.7233188 3.8770676 4.945241 -0.007140979 -0.54052854 -4.233047 1.134489 0.76011616 1.3123516 0.76174647 -0.9097645 -3.9584634 -0.054734927 0.9488016 2.6380038 -0.51840705 -0.40506685 2.0722132 0.8393556 1.7841634 2.4859972 -0.72072154 -0.8000813 -0.5418855 -0.015942842 1.6608508 -0.64674896 -3.0169914 -1.7805681 1.080462 0.8646282 0.591454 2.0453 -1.4900723 1.4410911 -3.975734 -0.78222215 -0.15409952 0.025200248 -3.0083086 1.6363987 -0.6635219 2.3366954 -2.3270142 -1.0213981 2.7464638 -0.5604138 2.656269 -1.0276414 0.181104 1.0175298 2.8187516 0.55237436 -1.2273594 -1.3341988 1.7956178 -2.227161 -1.1265343 2.4567037 -2.7692947 0.6656081 3.3211234 1.6258484 -0.71541286 1.9581332 -1.053434 0.36495802 2.542444 -3.4101856 1.8250649 -0.8164121 1.5826299 -2.0672061 1.7195951 -0.80776936 0.35420084 1.9009483 0.9571258 0.21691695 3.840632 -0.8866451 -1.4197633 1.2559389 3.2833636 3.493568 3.0387573 -0.6778152 1.8013097 -0.6103489 -2.8285284 -1.6720273 -1.6302152 -0.31909633 -2.183264 -1.2702197 2.8848453 -0.19402362 0.44328487 0.0435961 1.2852975 -0.9294899 6.1865883 1.3097736 1.6309235 -2.6130922 -0.7009791 -2.9712548 -1.2152911 0.004503846 3.7022262 1.2326763	D-aspartate(1-) is an aspartate(1-) that is the conjugate base of D-aspartic acid. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate base of a D-aspartic acid. It is a conjugate acid of a D-aspartate(2-). It is an enantiomer of a L-aspartate(1-).
45266801	-1.030884 5.695062 -2.3733013 -7.403493 0.49345067 -11.036829 -1.2965318 5.003661 -5.5669265 3.7560802 4.3282857 -8.222064 0.9132921 -2.1087148 -0.04775247 -5.838133 2.084542 0.10290414 -10.531468 6.33893 -8.222849 -9.57245 -2.586461 -9.340861 -2.2497134 4.716921 2.9763222 3.529304 -5.317283 -9.81574 -2.0243788 -2.7821198 3.2417755 9.494585 3.4832826 7.8051305 -1.8055475 6.7703595 -2.034428 9.779609 -6.2768955 1.2916937 3.1240454 -2.637669 -10.578705 -0.116136745 2.6047242 1.4367154 -4.5146093 5.5525203 6.8546844 2.800755 3.667984 5.174283 2.6342454 1.6562084 1.7040461 -0.32159984 -1.9766246 -2.921973 1.3967738 -4.886698 5.4323473 8.047462 -6.6911254 3.8280768 2.9459429 4.4423623 -1.9844778 1.1990176 -1.3394722 7.947715 -10.0124855 -1.5464511 -3.2906804 -5.071703 -5.3119984 2.0347083 2.6694188 9.955897 -4.8054695 -6.8563128 -2.0130768 7.636318 3.9569166 -3.3378477 1.1151668 3.2876341 8.389483 -0.40399522 -2.0642262 -1.7377204 -2.170994 7.701488 -0.68395084 3.6008184 0.7409884 0.18317893 -7.6542997 0.8785293 3.4640694 -2.9525125 -5.3226385 -4.049918 3.016509 -0.98650736 -3.2171574 -4.070711 -1.0930265 7.450278 -5.48798 -3.6834552 -8.592448 -2.1169975 4.6176925 -5.211727 6.6948276 4.211454 0.81653833 9.571176 3.7951388 -1.0323293 -7.9984245 -1.8143264 8.934852 -11.483449 11.310082 8.327442 0.81539625 4.644479 10.7309475 0.048192106 -8.575066 8.206683 10.630523 -0.43687272 -2.7982855 -2.3562543 13.458585 2.5282423 -4.1723843 -0.3088253 2.0896833 7.4341507 15.377256 -13.586068 -5.8155255 8.361152 -8.498299 2.2427497 6.7595725 -4.679258 -8.283486 3.3384547 -1.9617251 -0.0023742756 10.820549 4.8071637 9.022357 -9.021092 -8.836975 -0.6725299 -7.2274117 -4.9941797 2.2286358 -5.5851364 17.958244 7.627378 -6.817153 -3.1183376 -2.049584 5.21908 6.3979397 1.530215 -0.016513795 -6.3587875 13.689302 9.3123255 -12.914891 -10.590186 8.453243 -2.1309223 -8.740196 1.070195 8.411255 3.439173 -7.043544 2.1785293 2.8058043 3.2097821 13.985466 5.7924037 2.3482711 -6.1402645 -3.629268 -0.29786682 6.252466 4.3028336 1.0825082 -3.0072696 -5.739672 -7.1698985 4.4070673 7.725968 -2.0246603 -2.7385228 6.1386557 1.9150003 6.175244 5.4825625 2.965547 4.0988526 2.0730472 -1.8079088 7.851131 3.9797628 -9.852547 -0.22110876 4.1378636 -1.5338314 2.230493 -1.1424171 -7.6381536 0.6571906 -13.956183 -0.67056537 -1.1072809 3.462317 -6.1241236 4.2742667 0.7639437 8.00051 -6.275326 -4.545758 0.5564962 2.148755 2.9456084 -0.78236616 -1.261578 -2.1155994 2.941132 -1.4915124 -2.3070478 0.8406596 -0.40836048 -5.610883 1.7831545 -1.727789 -6.5759974 2.8392963 9.009345 6.173338 -3.3208942 1.413331 -4.974715 2.9365268 9.889542 -6.406111 1.7907741 -4.898309 -2.3527014 -7.866231 -6.3942757 0.5713657 -1.5752958 -3.3775887 4.2514715 4.008631 8.613927 -2.169839 -1.8552401 0.06986806 4.0113893 9.8659525 9.823159 -2.6465652 -1.3088504 2.5496857 -3.6472225 -3.090589 -8.793115 -3.9362397 -1.6691518 4.67278 8.299834 -3.092992 1.9284296 4.263891 8.3725395 -0.68395066 14.76406 -5.3072305 8.988595 -1.9354277 -2.8993247 -12.325366 2.9007397 1.2190647 7.5607467 5.940993	Penicilloyl polylysine is a polypeptide in which the epsilon-amino group of each L-lysine residue in poly-L-lysine is substituted with a benzylpenicilloyl group. It derives from a poly(L-lysine) macromolecule.
71464689	-1.4506848 5.9488916 -1.3182018 -11.743198 -1.4181811 -14.128778 0.029617056 5.60078 -5.2490335 1.0946385 3.5236697 -12.109725 -0.4595752 -5.043249 -3.848153 -6.9622293 -0.65462166 -3.1759775 -11.958481 6.122932 -10.066484 -8.894069 -3.265489 -9.558352 -4.5100446 1.8861831 6.8356924 6.0239687 -6.0260553 -11.148841 0.03631845 -6.1541753 0.055774797 10.491681 4.659871 6.8858504 -2.8672242 7.1761456 0.7383571 14.168576 -4.6420302 1.2922639 -2.9883523 -1.4754832 -16.091663 -0.5007163 -0.71190214 4.753913 -3.8067586 9.711071 7.7322793 4.603479 0.9580914 7.2660265 6.6562357 -0.24161178 6.165806 1.740899 -0.5899824 -5.073252 0.6318009 -7.500578 10.736121 6.9656496 -10.27612 6.7600355 9.215788 5.588981 0.64160675 1.4398106 2.766575 9.183983 -11.762095 0.023516925 -6.125058 -1.7873384 -6.86895 -1.1315529 2.2723963 10.501123 -11.740136 -7.2604165 -5.921121 9.34741 8.861021 -6.8962245 -1.4632263 7.4540067 7.3062487 0.6921134 -3.0216467 1.6365361 -2.1556134 7.556431 -1.7962344 3.1256056 1.2806772 -2.1474414 -6.749874 2.5918138 4.1644106 1.9650877 -6.3326726 -7.1540823 -1.0640483 -5.0350733 -5.5473022 0.9101334 -2.4128864 7.8591394 -8.150702 -5.957976 -9.487761 2.2762585 0.9972708 -2.824234 4.657689 8.394737 2.6709332 8.56448 3.6336102 -0.61757284 -6.9716735 -1.6333296 3.8222525 -9.06656 14.289306 14.954747 -2.333104 2.2115397 15.026074 0.851614 -9.234027 9.661301 8.281806 -3.8381824 -4.4527855 -0.37163484 19.712126 -0.5136436 -2.569581 -4.838879 0.9656203 8.764737 13.279127 -15.518257 -3.7790322 7.4868455 -8.660224 -0.04892416 2.8438866 -1.9728197 -8.381611 4.443331 -0.47652376 -0.0057093427 10.758829 6.7697067 10.962815 -4.7241664 -14.66675 0.75733364 -3.9689624 -9.551171 2.196055 -10.712006 17.016539 5.5383306 -6.9394665 0.38919 -3.8088644 8.574402 4.854105 2.9080563 -1.161911 -4.5910196 17.4314 13.962719 -14.046281 -17.960508 8.752835 -4.5871673 -8.294675 5.3665957 8.8332815 5.372783 -6.0469136 2.248536 6.9735527 9.758557 12.892521 11.151302 4.419709 -6.949631 -4.294736 1.9095981 6.965682 5.52772 3.518178 -2.8535337 -9.352235 -4.742049 2.179705 8.5332575 -2.3087091 -3.7879548 8.603228 4.744312 8.14343 6.9059157 3.3574498 0.84509003 0.78605527 -3.0682378 5.366067 3.2933986 -10.736196 -1.9316363 7.251891 1.2250454 -0.50356 6.368735 -7.8880014 6.476847 -14.632103 2.185316 -4.732221 5.449138 -10.892158 7.976102 1.3573209 3.6924016 -12.121049 -5.0728493 4.634369 4.468311 8.509454 -0.915398 -3.3499587 -0.28919262 4.424491 3.5159817 -1.117622 -1.483821 4.18295 -7.010227 -1.2681112 -0.81064856 -7.308086 1.8816358 12.325123 4.281903 -4.0854583 6.123609 -4.7473946 1.2951353 12.07937 -4.328059 3.1929252 -1.3422196 3.1109414 -10.3708725 -1.3917321 -0.40564647 2.777208 2.9858644 5.8198028 4.782933 8.8708315 -6.1954465 -3.9639425 0.51674557 5.484925 7.6561556 9.27558 -1.5032641 -2.587524 0.44504344 -4.644884 -3.1652157 -9.677061 1.9926277 1.5485183 2.8982265 9.296265 -0.8144805 1.2172382 1.9138383 5.2375197 -3.7894263 16.072657 -3.2896965 7.5773697 -6.9437194 -3.7623274 -11.159588 1.9682626 0.3633806 7.9596105 5.8873677	Asp-Leu-Asp-Gln is a tetrapeptide composed of L-aspartic acid, L-leucine, L-aspartic acid, and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-glutamine.
84835	-1.1361145 3.0780773 -0.53151095 -2.211334 -1.3173975 -5.4289117 -3.493102 0.66962564 -2.7796721 1.7680167 2.9918644 -1.9721403 1.0657285 1.3271872 0.99622834 -1.3772436 2.0644784 -0.030569348 -4.3328304 2.9263468 -1.2532667 -0.37515402 0.5913978 -3.6443365 -0.55405504 -2.1164193 -0.041366726 3.7992194 -0.91757774 -3.046693 -1.5530653 -1.8080366 0.865146 2.35579 -0.38317195 2.7737541 1.332255 1.8931988 1.2580128 1.7566041 -1.5051833 2.945442 0.7610703 -1.7420448 -1.7638069 -2.6918154 2.5293217 -1.5025129 -1.1443882 1.8846468 4.6159077 -0.10141486 1.2638429 1.7634833 -0.3775604 -0.28018305 -1.2101272 -3.4970012 -2.624816 -0.07490054 -0.3194402 -0.4576366 -0.36787993 1.8493261 -1.885361 2.0039256 -0.18104008 -0.050307877 0.88627774 2.061687 0.061813504 3.220989 -2.499227 1.2011944 -1.360441 -1.2625313 -4.090883 2.318663 1.3840688 4.372721 -0.21690069 -2.69769 0.10189107 1.2279152 -0.19665737 -2.2078364 -0.27634743 -1.7816666 3.2938051 0.55144024 -1.0327314 -1.9665692 0.40014082 3.2189949 0.13983431 0.55860364 0.7348028 -1.0165193 -3.2916977 -1.6666269 -0.84673846 -1.7169554 -2.5057843 -2.6557345 0.902041 0.5961863 -0.114737555 -4.1626425 0.10040167 1.6775141 0.25117183 -3.226764 -3.960609 -0.771654 2.4434702 -1.3874182 2.626608 1.926007 -0.0692968 1.4051688 0.040342614 -1.0274868 -1.464103 -1.2732339 3.4729795 -3.6411693 3.150957 2.0881712 0.87081444 0.8431615 3.333601 0.4091545 -4.9228616 3.2603142 2.3497932 1.7930003 -1.9856348 -1.7618682 1.6964608 2.9806833 -1.4678855 -0.14965525 -1.268375 1.5913541 5.7831054 -4.23832 -0.9351286 1.1428976 -2.5313988 1.6832117 3.8941004 -2.491381 -5.472626 1.8581011 0.37224472 0.4061442 1.7069418 -0.06870153 2.2221222 -4.3497276 -3.253576 -0.4214235 -0.85805726 -1.6294982 1.8232816 -2.1176517 6.556674 3.0857306 -4.1138854 -1.4058927 0.18839695 0.06345272 2.9363818 1.2483321 1.9911796 -2.2669199 3.3037992 1.7367344 -3.111686 -1.8800154 4.5944934 -0.08613936 -3.11755 0.29280722 1.7135108 0.26911232 -5.5745516 2.0228453 -0.88087773 0.5241736 3.5882897 -1.174522 0.9841331 -2.3697855 -2.8259063 -1.1620226 4.429452 0.39044774 0.13796821 0.025984585 -1.7749429 -3.7830997 0.7409571 3.0960188 0.097504914 0.16651258 2.0662813 0.3910432 3.5372128 2.8571558 -0.34043586 2.6823459 0.7380682 -0.6942579 2.941016 0.8534258 -2.826416 0.94392025 1.3241409 -0.71243566 2.0122528 -1.544825 -3.3104112 -0.29776025 -4.417966 1.4705045 2.7634132 0.62970287 -0.51038 -0.55684 2.0346198 4.558561 -0.6660446 -1.3720691 -0.60312676 1.0967258 -1.6257151 -0.8534168 -0.8256808 -0.8228713 -0.022082008 -0.36461627 -1.5245187 -0.15836291 -2.0370653 -2.9099362 1.475882 0.26553977 -3.3254938 0.92240655 1.3908495 2.9870048 1.3249207 -1.6199927 -1.7757944 0.8614944 1.1640987 -1.2887865 0.8263418 -2.476005 -1.3448279 -2.0699294 -2.84881 0.36998892 -2.2762818 -0.78262603 -1.4894996 1.2172352 0.39742213 0.95630276 0.39181358 -1.6546295 2.2523828 4.625138 4.0483 -2.6269934 0.60958445 2.2807443 -0.30469015 0.25266057 -5.318262 -2.2272274 -2.7249346 2.6754656 1.1669694 -0.78620803 3.5381644 -0.39797866 1.7775406 -1.2503273 2.8262546 1.095391 3.2816415 -2.0114303 0.8609221 -2.4490106 0.90097564 -0.114811994 0.8864867 4.051988	Methyl phenylglyoxalate is the methyl ester of phenylglyoxylic acid with methanol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a methyl ester and an alpha-ketoester. It derives from a phenylglyoxylic acid.
208898	-0.42737848 5.1864104 -1.2071713 -6.403231 5.3576174 -7.9771094 -9.167374 8.424524 -9.086816 5.700898 11.243956 -13.517681 1.6850964 6.2889986 4.829853 -7.708756 3.5860178 1.8822879 -15.921242 4.3199525 -10.69581 -5.8287597 0.34811512 -16.712124 0.8840272 4.462827 -0.006326489 12.386974 -8.776665 -9.792555 -0.982466 -3.9190109 0.47141576 10.525597 2.3489225 9.422901 -1.3583869 14.797067 -0.63823444 3.2665284 -3.7616057 -3.8252027 -0.53888786 -7.1564016 -5.745473 -0.8078121 8.889791 -4.599737 -0.6895501 9.880837 9.765654 2.5667267 7.686291 8.399425 -0.29255298 -4.55695 -2.1067703 -7.287906 -4.9132733 -3.6081328 -2.27897 -5.8404016 0.96847427 8.125868 1.4186803 3.6978889 0.21469684 -2.4890926 1.5409315 3.1428523 1.5222119 -3.3708389 -6.799415 4.710693 -5.9758697 -1.7583057 -6.502 11.375817 11.576158 9.972385 -0.96746475 -4.8980947 -0.09480293 5.349516 0.25939137 -1.6402526 1.5880339 2.8020868 16.008125 -3.5540605 -0.76937664 0.07286137 -0.7084645 0.6602273 1.4962893 1.7418144 4.890878 -2.7737844 0.11771686 6.826646 -2.2391014 -1.9559551 -9.199624 -0.14537345 -2.8257291 5.298022 3.1471963 -5.7204638 1.9945061 9.541666 -10.9013405 0.03908797 -11.200015 -4.8803787 6.5451684 -2.973265 3.643596 7.230617 1.7804792 15.59776 11.040641 0.07016858 -8.588973 -5.0706334 11.702657 -15.98969 13.715007 10.1293 0.74231243 8.383712 16.271393 -4.7523212 -12.126208 9.774601 11.565392 3.2893276 -0.52186835 -4.613863 10.273389 7.332702 -10.096067 -0.8241784 -1.4199005 4.6178274 15.048532 -13.827824 -3.9200187 8.486561 -10.462758 3.0298355 10.731041 -5.5185256 -13.06477 3.6005383 -5.832047 -1.4546083 7.8508625 4.333016 10.582126 -8.357318 -7.6550317 -0.40386012 -9.750513 -6.608248 13.95989 -3.7588732 12.531543 11.615585 -8.946866 1.5372152 5.748366 6.4610143 6.5767474 0.9844056 0.30724812 -3.2743518 14.821313 5.8403726 -14.857978 -8.329101 8.961862 2.236448 -9.711315 -0.14163375 7.9403315 3.6898828 -8.341519 6.8945355 1.3078157 5.2805777 9.990591 5.6582575 -2.7761903 1.8303735 -4.269741 -5.1989145 3.6744463 4.1745267 0.9898719 -0.11051227 -3.7066243 -13.411738 2.5792365 6.265668 -0.2985646 -1.0222864 0.45433205 -0.0114334 4.564311 5.5785813 -8.665095 7.8351316 7.916628 -3.2043605 7.445069 3.399135 -6.8548207 3.1618724 0.89748216 -4.409219 -1.3602908 -4.9729753 -13.696776 -0.06356454 -16.922867 0.25876468 6.1240606 -1.9989096 1.5397174 -1.2387972 2.5813286 12.709822 -1.9092046 -7.0457373 -1.616439 3.6301532 4.453912 1.0788429 -2.1115623 1.2835164 2.4039881 -5.055933 -0.45977908 -1.8927263 -0.053411752 -1.2006719 11.330674 -0.9951921 -8.665592 6.555128 5.282298 5.4491653 8.478882 1.0955615 -8.138416 -4.1301727 7.3191524 -7.42535 -1.2988223 -12.25261 4.6906333 -5.9966364 -4.4865875 1.5988578 -0.9544648 1.803086 -0.76071936 -1.2990376 6.5602665 5.5577655 1.8922666 -6.775116 4.852864 10.513302 14.869725 -1.4670202 -1.7156024 2.9490252 7.278316 -3.0876276 -13.346712 -9.601589 -7.1839967 7.138221 11.200776 -0.25173652 9.7242985 -3.0010467 9.923866 2.0390224 8.883973 2.852504 11.851677 -4.8262596 5.4399714 -11.008952 3.6445675 3.2300858 4.914288 7.869097	Dronedarone is a member of the class of 1-benzofurans used for the treatment of cardiac arrhythmias. It has a role as an anti-arrhythmia drug, an environmental contaminant and a xenobiotic. It is a member of 1-benzofurans, a tertiary amino compound, a sulfonamide, an aromatic ketone and an aromatic ether.
14412553	-0.7272218 0.48507768 -0.29980347 -3.9746652 -0.80649346 -5.5065403 -2.0304844 1.3977108 -1.7984371 0.8257379 4.678475 -6.4305973 2.145171 4.0538983 3.4847393 -0.22466947 2.4751153 -0.4996757 -7.008397 2.660127 -3.0690017 -5.0985 1.1218787 -4.9744515 1.0234665 -0.9486896 0.9682073 5.634924 -2.5717716 -1.8314073 0.2882884 -3.09372 0.1833153 3.6509051 1.5551004 2.4537866 -0.059931986 2.1153932 0.21827745 0.3353783 -1.743384 -0.39102504 -0.5809233 -4.5020976 -0.30131194 -1.2167655 3.700259 -1.0677876 1.6743724 6.912437 4.338306 0.55580735 1.4822507 2.742984 -1.1327369 1.5495384 -3.8256137 -1.5155191 -1.2729852 -1.4573675 -2.754422 -4.1844254 0.500955 3.328842 -0.48004 -0.66278595 2.4378443 1.3946732 -1.3983324 3.9257739 1.9061089 0.7023181 -2.5434103 -0.2534746 -2.6076963 -3.4130745 -4.4319587 5.4176073 4.2668796 4.5946684 0.20713511 -0.98779774 -1.5439017 1.6984448 1.9356861 -2.6133525 -0.15098184 -1.595326 7.4141593 -1.4468349 -0.46175975 -2.27589 -1.1281711 0.6333399 0.9314883 2.63729 0.89212924 1.9789795 -3.937632 0.02410739 1.6872883 -4.375356 -4.891076 -1.1382021 1.4294744 0.21770456 -1.8053118 -1.3076676 -0.31399468 -0.8711606 -2.597543 -2.6802561 -2.644419 0.2549296 3.1733713 -2.170639 1.3008323 0.59797317 1.3385609 5.184133 2.7902849 0.27519122 -3.0785306 -1.105807 4.0767965 -4.187123 4.2850122 4.4561377 -1.8714156 0.46030447 4.131358 -0.18298161 -6.4833126 0.34927166 5.7608047 3.0062182 -1.3059407 -0.92013305 5.350129 3.2581003 -3.3513725 -1.065354 -2.9664822 2.4683254 5.646752 -6.791761 -1.1681517 -0.17567712 -3.4559345 0.974432 2.6903973 -1.5722543 -9.559075 2.5052366 -1.3765507 0.5504834 4.2421775 1.5554198 0.20143391 -4.3068 -2.9654105 0.19115807 -0.07310799 -3.5684545 3.6658707 -2.2598739 7.32274 3.5143986 -2.5989714 -3.056571 -1.2140923 3.817305 3.1548283 0.29313296 -0.7373435 -1.2266169 3.5937178 3.1177328 -3.800643 -1.1704339 3.0635276 -1.3345879 -6.033012 -0.90144 3.2345524 -1.4893426 -4.3064775 2.4500248 -0.22387208 3.988955 2.877581 2.514321 0.29809618 -0.059348002 -3.5702667 -1.0392191 4.0124254 -0.9069828 -0.590208 -0.70941186 0.70254004 -4.4234924 2.3773737 2.950515 -2.6100905 -1.7960136 0.6699798 -0.6548541 3.06878 2.3222325 -0.26816556 1.9367715 -0.005857691 -1.1421695 2.0576212 0.7283583 -1.5236572 1.4527256 0.44696552 -1.6440239 0.3044575 -2.249228 -3.6179452 0.53058887 -6.0711956 -0.008463312 1.6320062 -0.12686014 -1.1807046 -1.2818006 3.4293778 4.7834764 0.2195182 -2.28488 -0.056210916 0.7180392 -0.4829523 0.33385992 -0.2722043 -2.3682075 -0.29962018 -0.5539682 -0.6920745 -0.24285142 1.8945394 -1.042836 0.18257903 -0.60526246 -2.077642 0.5504971 1.7358656 3.9164414 0.3321327 1.078389 -2.0793052 -1.3464633 1.0311668 -2.6089928 0.7595981 -1.669265 0.9232334 -3.5023534 -3.0315194 0.85292035 -2.673913 1.4227862 0.8959823 1.3162669 1.8664274 1.9502424 2.4635382 -3.5470521 -0.050566528 6.0115404 3.8456104 -2.0275862 2.2950892 3.2368507 1.8478498 -1.2370591 -5.53718 -1.4529579 -1.887285 3.570551 4.745986 -2.1447265 1.7417624 -0.15793477 4.0335326 1.0003233 2.7403789 1.3051767 3.010724 -2.489593 -0.47649255 -4.7644753 1.6895587 -2.282652 1.3726602 2.175707	Multifidol is a butanone that is the 2-methylbutanoyl derivative of phloroglucinol. It has a role as a metabolite. It is a benzenetriol and a butanone. It derives from a phloroglucinol.
46878446	4.6214604 17.195017 -2.6521554 -16.58312 -3.564988 -18.753736 -9.249336 14.226781 -0.44542593 18.470713 20.94149 -15.767477 7.5345454 14.067665 8.326016 -16.04055 8.7798605 1.322543 -38.265 -4.7396984 -5.815098 -16.510658 -15.370157 -21.052828 -15.100568 -0.3699326 2.6805372 36.428013 -11.255894 -18.458836 -3.1640418 -0.86383307 4.4588027 8.718139 28.007841 9.713133 0.3775075 15.419342 0.91267 -4.362071 3.6846666 -2.3369386 -2.3430853 -18.369738 -21.779442 5.79025 4.119954 3.9090822 -3.685878 13.302823 24.110844 -8.813712 20.43246 18.802198 18.76008 -9.09053 -8.215794 -7.8090277 -9.997644 -16.349024 11.963436 -15.946301 6.0057793 25.30153 -11.213959 7.1412954 9.449167 -6.535519 19.003891 -1.5711257 10.546129 11.968105 -28.777954 8.573852 -7.9388866 3.139905 -22.668243 13.691223 9.784829 -5.439751 -15.074374 -6.6064644 -6.411071 8.052448 2.390742 -0.71285814 11.687284 2.1524885 21.135225 -8.825331 -4.748598 2.0860035 19.323832 2.5721865 -5.8855915 0.10277605 18.63791 -1.8462522 10.687952 -3.0904114 11.352861 0.91364074 -21.51553 -9.510907 -7.93735 6.576371 2.4729807 -6.3816853 12.024505 18.071375 -14.520561 1.4082056 -24.855206 -5.2880287 6.9644914 -7.9360924 -10.800966 5.300144 18.583563 26.482796 26.609463 0.6258137 1.9382684 6.24895 10.6675205 -41.05793 31.548689 27.20513 -4.6250544 26.031569 14.758776 -1.6901562 -26.41933 20.748825 32.058422 -2.029278 3.5208359 8.033268 43.61316 24.402395 -13.036058 -2.7064195 -1.9115646 16.87026 27.551292 -47.689617 -6.0292335 22.170792 -35.16903 5.745254 -0.6056974 1.7954257 -39.014675 10.569946 6.8648615 1.9696265 21.634535 33.05262 39.697147 -17.72519 -32.848297 5.552597 -16.613953 -21.08703 9.576564 -8.090181 21.325583 22.398064 -21.56508 5.6617594 15.510336 23.150415 3.9880295 1.6959631 -11.84457 -9.593217 33.663376 19.211805 -7.0730624 -10.522528 -2.8101246 1.9713094 -19.364065 -4.9894867 19.250677 4.5716753 -6.6765394 -1.6999187 2.8730073 0.07426813 8.858079 28.025585 9.398788 -6.3796325 -1.1341159 6.17407 13.8324 -0.87128055 0.3350488 8.595245 -7.2000194 -4.191149 12.234663 18.390984 4.989069 -0.5608198 5.219076 -11.415881 9.401797 7.6049304 -12.301453 5.988138 -1.7630529 -13.71776 3.2393205 1.9103736 6.602639 2.560971 22.200855 -5.8466086 -1.764747 8.381768 -16.5883 11.210029 -30.121223 5.2114897 -11.6182785 1.8421783 0.46102473 3.29947 4.4593663 11.358887 -7.7730594 -12.607681 5.1833005 1.787829 17.45362 -11.238108 -12.903391 -18.331291 1.084835 4.176316 -1.6895704 -11.196811 2.9236188 6.5642676 1.9175758 -3.3944905 -6.823008 15.446512 9.21056 2.8457022 4.4622464 2.3842459 5.6491604 1.1938901 8.77528 -23.005438 -9.221564 -5.3040776 -4.5660777 -20.708342 -7.2227216 0.016466271 6.1126814 8.76719 7.931689 9.3487015 11.1905985 -5.7998714 -9.002473 -1.1183177 13.349284 3.7319393 15.442868 22.910772 1.6014473 -7.5198097 10.991999 4.674377 -14.757153 9.805606 -17.448616 -3.8949773 18.836227 -8.184333 -2.5855346 -10.2474985 22.549114 12.842697 19.23731 5.283387 21.691002 0.16372424 4.399374 -19.137276 -1.67134 9.583737 6.527417 9.461551	CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol(2-) is dianion arising from deprotonation of the diphosphate OH groups of CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol. It is a conjugate base of a CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol.
165198	-1.23416 2.217113 -0.47109726 -2.3251162 -0.3096401 -5.4683228 -1.216919 2.3677409 -1.7673793 1.9094833 2.6576927 -4.6688223 1.7034751 2.7143404 2.7002568 -0.6040269 2.554726 0.6924105 -5.9419084 2.5999615 -2.7437916 -4.605204 0.16047601 -5.6544933 1.0844461 0.27155298 1.2568337 4.6754737 -2.4021382 -2.7368197 -1.7373489 -1.7286878 2.4647503 2.747676 -0.08831307 3.4216442 0.43944275 2.5041811 0.8880439 2.8567412 -2.6317852 1.199798 1.1897883 -2.6546557 -1.7346593 -0.25634268 3.7419925 -1.0390726 -0.68448234 4.236608 4.0874887 1.2179387 1.7269524 2.9731898 0.20970137 1.3502374 -2.8009164 -2.1578496 -0.5609429 -0.5378838 -1.297023 -2.5015454 -0.50175303 1.3251519 -2.2709556 0.51244104 1.0434369 0.7040789 -0.26400793 2.8422337 2.6733716 1.4210626 -1.8818517 0.57460606 -1.6095896 -3.217996 -3.7243595 2.7644384 3.261788 3.8071373 -0.034953788 -3.8211653 -0.18767014 0.40499634 1.5786583 -1.8105869 -0.59182817 0.28568584 3.6221673 -1.3477616 -0.32514 -2.1977491 0.20498328 1.8712019 0.56419635 1.029781 1.4942298 -1.064066 -4.6480336 -0.99180794 1.3338395 -3.242585 -4.931879 -2.6198614 1.9846212 -0.31316465 -1.6252077 -1.715138 1.1176438 0.6613531 -1.6571808 -1.7956283 -3.2457085 -0.63075924 3.1991565 -2.119296 2.927278 0.65194476 0.94930124 3.8766809 1.1662571 -0.060979873 -3.726589 -1.8244671 3.011715 -3.2269506 3.3368804 4.707862 -1.5163963 1.2224901 2.7255576 1.0019137 -5.336655 0.50600415 5.1432095 2.8344753 -1.3671569 -1.771171 5.625059 2.5355537 -1.9429991 -0.39929274 -1.1903343 3.5640845 6.6944838 -6.2333922 -1.5671036 1.1179206 -3.0047522 1.9111814 4.271045 -2.2947226 -7.2267966 0.7578665 -1.2479562 2.1591601 5.4729676 1.6269441 1.4020603 -3.2671838 -3.9876108 0.69097996 -0.6413009 -2.8012722 3.088635 -3.1200378 8.134426 2.7507722 -2.3924286 -1.665717 -0.42875868 1.5735517 4.5795646 -0.3702822 1.1011811 -0.804316 4.3008003 2.0061953 -3.3510253 -0.6098312 4.623673 -2.3625333 -6.094101 -0.86467564 2.911396 -0.35378954 -4.3169284 1.3486289 -0.600214 1.1008315 4.676563 1.1052417 2.0719304 -0.93388885 -4.023989 0.9486829 3.2350273 0.26623416 -0.188792 -1.7514573 -2.4064088 -4.6653037 1.2593718 2.4500709 -1.4707954 -1.227908 1.2357972 -0.4781981 3.9026263 2.6889868 0.11740801 3.306179 1.1764357 -0.9374424 3.8715718 -0.27589887 -3.7406654 0.29829413 2.1986065 -2.2399843 0.93909043 -1.6128024 -4.049178 1.2527843 -5.5902333 0.34375164 2.4647422 0.8418704 -1.1609842 -1.6820107 2.419163 4.8959064 -0.8757963 -1.6835356 -1.5392685 0.45639163 -0.06745176 -0.32278702 -1.1552899 -1.6297512 0.8213031 -1.4749663 -2.0622878 0.25283712 1.10427 -3.5281012 0.30879015 -0.16225456 -2.207094 0.89196616 2.8668444 3.7118137 -0.5044351 1.145587 -2.4128902 -0.32523915 2.2893322 -3.5252802 0.50358963 -3.1332252 0.07796431 -4.966692 -2.5770094 0.5070821 -4.0080705 0.12318511 1.1699438 0.38773242 1.1490805 0.9444777 0.2666639 0.3417892 0.85432273 6.2772093 4.65919 -1.9073622 0.57466817 1.7435707 -0.47147325 -0.32301128 -4.745999 -2.5790055 -1.2526023 1.5218842 3.0270612 -3.0399942 2.6268814 0.49216235 3.7021198 0.4424469 3.5521069 -0.57829154 3.0297883 -1.0883464 0.40858006 -2.743433 2.562084 -1.3637824 3.2168293 2.5569446	3,4-dihydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,4-dihydroxyphenyl group. It has a role as a metabolite. It derives from a pyruvic acid. It is a conjugate acid of a 3,4-dihydroxyphenylpyruvate.
90658049	0.3074172 3.044545 -0.19023949 -1.4432569 -1.7797899 -3.8035383 -1.0306437 1.2631452 -2.1040962 1.6643778 2.1472185 -2.3759127 -0.17569177 0.6414596 -0.6861725 -1.533622 0.8585602 -0.053143866 -4.165825 1.7735146 -3.1045651 -2.8015094 -1.0975835 -2.1883478 -2.0024393 0.7455154 1.9765902 3.054229 -1.1449481 -2.3891177 -1.1723005 -2.6764925 -0.7549163 2.1836386 3.0303192 2.5625947 0.2581562 2.0530267 -0.771376 3.119474 -0.98102933 -1.0144969 0.063355476 0.55203813 -2.6507232 1.1806887 0.7933159 -0.15367198 -1.4553032 1.5645149 3.1424942 1.1846892 2.016763 1.3918495 1.2237164 0.47687685 0.37124225 -0.046715513 -0.8661394 -0.6389458 1.0802585 -1.9061474 1.1171561 1.521513 -1.3826293 0.9848498 2.13648 0.5270102 1.1503626 -1.6461812 1.79548 1.815564 -2.0724728 -0.21519518 -1.8078159 0.012846708 -1.8367711 0.6345697 0.43007004 2.0475504 -2.420946 -2.5335433 -0.2695659 1.1573862 0.86127585 -2.3130383 -0.602287 1.2486541 1.1945815 0.0724912 -0.56917214 0.5119975 -0.19868684 0.87099916 -1.0547316 1.5811797 0.12138143 -0.5828028 -1.2063998 -0.5311865 1.5728993 -0.5938711 -2.0475059 -2.5605302 -1.2827604 -0.42712083 -1.8668107 0.4835236 0.56243813 0.5374154 -2.62235 -1.245941 -2.5091593 0.067230955 0.7138715 -0.34697777 0.010009766 1.2013583 1.1734322 1.6978967 2.2170644 -0.07703516 -1.5089772 -1.0589662 0.22769025 -2.2952666 2.759649 3.3410585 -1.5148705 0.022058323 2.5639293 -0.07593909 -1.6270322 0.4691972 1.6436981 -1.2605383 0.24028385 -0.96946806 4.2896743 0.15461189 -0.18365683 -0.37177724 -0.22947058 3.0692375 3.1211014 -2.85592 0.14001465 1.7160075 -0.24335603 -0.22145566 0.45108533 -0.22593912 -3.3746302 -0.28903887 0.69050014 0.32899347 2.134338 1.3086814 2.1908956 -0.3666516 -3.3564088 2.1426575 0.40670377 -1.9439741 1.2845443 -2.0192952 2.2440937 0.8926974 -0.9977379 0.6846368 -0.7988926 2.5890396 0.92468584 -0.07627854 -0.39336073 0.34459364 2.8298638 1.7915647 -0.5463137 -3.299192 1.3588015 -0.3562721 -2.7032533 0.49498785 1.1669586 -0.0029253438 -1.7093621 0.087243214 2.172301 1.8732684 2.7823153 3.3874254 0.8638477 -0.3844764 -1.2187464 1.4660114 1.7530609 0.8541359 0.5670217 -0.89417696 -1.8710244 -0.33764997 1.0191295 1.6430385 0.8878971 0.23181921 0.71820843 0.39959672 2.5680993 1.1728859 0.55527914 0.1130044 0.65725553 -0.7697152 0.6832069 -1.3808603 -0.8195859 -1.7986268 0.8172506 -0.52799493 -0.59270287 1.2958984 -0.8964551 1.9397005 -2.6120565 0.19711751 -0.87878776 0.8716772 -2.2562377 1.4264966 -0.077163726 0.75185573 -0.71940047 -0.39568487 2.1474051 -0.90830404 1.5407906 -1.3254567 -1.304863 -1.2927926 0.2268283 -0.16514388 0.30325538 -1.5948454 2.4340014 -0.025202185 -1.5438206 0.88889176 -1.6378541 0.9078704 2.7245758 1.045737 -0.18446818 1.7911133 -0.38871258 -1.1100051 2.5593426 -1.0605428 -0.09544478 0.118879974 1.5874014 -2.0672414 0.2715318 -1.2813693 -0.27271014 1.671401 1.5549572 -0.060683064 2.3619657 -0.7702515 -0.46004432 0.25957587 0.7078543 1.2727455 1.8436832 1.4376626 1.0179538 -0.43730873 -0.03222683 -0.7669373 -2.5365005 0.5901452 -0.7998348 0.5939306 2.6233478 -0.14145486 0.196415 -0.17698903 1.5559357 0.26401627 3.0954285 0.062235042 2.1651201 -2.0374584 -0.9069259 -1.5571641 -1.1978036 0.07024664 2.3325844 0.44936717	(3R)-3-hydroxy-4-oxobutanoate is an aldehydic acid anion resulting from the deprotonation of the carboxy group of (R)-3-hydroxy-4-oxobutanoic acid. It is an oxo monocarboxylic acid anion and an aldehydic acid anion. It is a conjugate base of a (R)-3-hydroxy-4-oxobutanoic acid.
181818	0.35648617 5.5846877 -2.716376 -3.1948178 -1.0350697 -6.9607763 -5.5919237 3.1039407 -3.7729287 2.392515 3.080053 -4.2581716 -0.082309216 3.8008623 1.3027245 -1.4159284 4.093299 1.5993973 -4.717009 4.369261 -4.2234297 -0.19443855 -1.9239632 -6.349445 0.52975345 -1.5671972 -0.24128217 6.326343 -3.0450864 -3.5425725 -1.9754566 -0.5523637 2.4773974 3.4319324 -0.01704726 3.686385 3.0642343 1.9482745 -0.3388179 2.367803 -4.246425 3.215929 4.0198264 -1.7719251 -2.7112982 -1.262229 5.4533253 -3.0876353 -2.2749085 1.0200852 6.1146517 0.056873105 1.8549892 2.3428369 -1.9512216 -0.26101404 -2.82887 -3.6723995 -4.1683745 -0.10014796 1.8843857 -0.7768947 -0.76974994 2.5988708 -2.8591058 2.8997428 -1.4261061 0.34776133 -0.005980149 2.6140642 0.30254596 3.6309574 -2.4818895 -0.48909646 -1.4156615 -2.9999201 -3.0817149 4.571121 4.9598517 5.9962597 0.69516224 -5.070188 1.0963073 2.0284867 -0.3033559 -3.9287713 1.2405479 -1.244734 5.7815585 -1.8386104 -1.3160098 -4.5039706 -1.1337053 3.0684712 -1.1737074 2.1016486 -1.2194428 -1.3901948 -6.4484715 -0.75376266 -1.6261512 -4.244311 -5.353581 -2.2391691 2.8495731 0.6319091 -1.5660939 -4.664398 -0.69760907 2.887326 -0.30409425 -3.1930134 -2.657797 -1.4860153 5.6061983 -4.789669 3.4884875 2.5811229 1.4658561 4.500566 -0.33622524 -1.6554873 -4.0356145 -1.0220629 6.1729307 -4.8110714 5.672764 4.8643794 0.6058944 1.5702146 4.804349 1.0394847 -8.514938 3.3123226 6.307672 2.5835257 -0.7544235 -2.714099 2.5615354 4.2929025 -1.6808213 -0.54986644 0.73801523 3.4877636 7.541954 -4.8129306 -2.537851 3.7545457 -3.9725387 2.6026294 6.363508 -4.1297183 -7.639917 0.6159825 -0.44792855 -0.5329334 3.8904333 0.22742593 2.3699815 -5.5504575 -3.7386155 -1.4884076 -4.860011 -2.0644577 0.8965761 -4.944609 10.535187 3.2145755 -3.8858564 -3.3395548 -1.2847936 -2.3543293 6.3197923 0.024283305 2.4403434 -2.5131001 3.100325 2.326982 -4.6680408 0.61073935 6.8984313 0.0059197396 -4.968866 -0.44861007 3.3484707 -0.3865716 -5.4324546 2.140339 -1.6207397 1.1584384 8.128846 -1.6681216 1.4762332 -2.375439 -5.443082 -0.6897484 4.1134057 0.14981562 -0.50593144 0.11250611 0.25708273 -6.590604 1.0665877 3.3641603 0.7084177 2.4988263 3.5102346 -1.4204557 4.826624 4.798021 0.5563433 5.064879 1.5377772 1.4733791 6.1020336 1.1776549 -2.5548353 -0.9255597 -0.59105223 -1.7751591 3.5164423 -5.7127686 -6.2427745 -2.7943397 -5.79558 -0.3817259 3.4364104 -1.3315703 -0.16513288 -1.3183067 1.0817374 5.527042 1.2634709 -1.3919785 -0.83977056 1.3882921 -1.8849764 0.568455 0.6911652 -0.9940983 -0.1397148 -4.784417 -4.938459 1.2701302 -3.36221 -4.080342 3.0784545 2.3241718 -5.0398917 1.4442338 4.9679236 5.4952574 3.0005255 -1.1243687 -3.9028788 1.9297783 4.3504066 -3.7457385 0.9393928 -5.666 -2.2652922 -2.3963294 -5.0548697 2.1185243 -6.582997 -1.624474 -1.6988511 0.48767248 1.648299 2.8784556 0.7165216 -0.6741194 2.066744 7.0245137 7.596218 -4.212069 0.30552104 1.9980823 -3.5307524 -1.2299154 -7.14865 -4.4015827 -2.9367268 3.47039 0.9611588 -3.6915677 2.4500906 -0.652522 3.3117373 -1.3074573 3.1811152 -0.9254696 6.5688415 -2.5550253 0.67943203 -5.0607147 1.5760611 -0.53871286 1.9267685 4.7292185	(R)-ketorolac is a 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid that has R configuration. Unlike the S-enantiomer, it does not exhibit COX1 and COX2 inhibition, but does exhibit analgesic activity. Racemic ketorolac, known simply as ketorolac, is used (mainly as a tromethamine salt) as a potent analgesic for the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has a role as an analgesic. It is an enantiomer of a (S)-ketorolac.
70789014	-8.806056 10.615775 -19.014063 1.6308305 -9.366066 -9.512809 -0.9529468 1.8009549 -2.9316218 3.7880726 -6.413634 -29.652256 -3.2694428 7.933099 -11.350166 -3.9975483 -0.9054347 1.8611953 -23.826946 1.7396215 -17.381584 -12.909818 -9.758164 -17.260372 -12.988927 10.418702 3.0261362 22.5034 -11.916649 -14.331216 1.11397 -12.61173 -0.5200989 18.710424 19.936012 8.982445 -14.619522 1.326765 -14.756277 8.23962 5.7840815 -2.7503626 -8.854722 -7.4974294 -24.271538 -13.238018 2.2617245 13.456907 9.637723 15.946069 7.705749 -0.34040174 8.460972 14.648166 1.1210799 -3.9431424 6.7278776 -3.5844958 -2.0871148 -8.398754 -4.968175 -9.944088 7.343945 22.781511 -8.126273 -2.804247 22.40842 21.501158 2.907745 -7.084344 -1.4007294 14.927045 -20.525951 -11.476196 5.3852406 -13.402372 -17.459312 22.908531 15.093229 19.991205 -1.1085322 -7.8953333 1.3602986 24.783602 5.382722 -4.933791 7.582962 0.21618964 29.2651 -19.31742 -4.1286955 -1.558203 3.5537355 1.7268081 -11.198669 18.610067 -0.46219626 5.8597293 -4.524754 2.8190045 -2.91078 -7.975569 -20.630238 -0.7811483 15.643773 2.3409247 -2.4676046 -3.3285227 -3.891648 26.342903 -12.131805 -13.779116 -24.049892 -4.87396 10.809974 -3.0726774 9.093231 5.6153674 10.407875 23.313 9.9517355 3.8634214 -21.058516 -3.4766223 13.175903 -28.255438 34.417694 16.526634 0.4644505 19.597002 31.283022 -20.342897 -18.565498 13.062704 25.39204 -0.9171599 10.753211 10.093337 27.583652 15.987448 -10.689639 -10.424468 -7.3091183 20.500021 23.116152 -18.06872 -10.162356 16.512205 -15.7633915 -5.777666 -0.77473146 -4.5147395 -41.375935 8.4091425 1.6769173 -11.386673 23.652948 11.795513 18.245983 -17.235357 -16.0734 9.398764 -26.061558 -15.247831 5.7124076 -8.256681 24.004625 19.902874 -13.181008 -11.782231 -8.702266 22.988514 9.61812 -3.5576544 -8.487564 -16.092358 12.364517 29.713703 -17.752327 -10.936524 1.3522027 -0.27309394 -10.943432 -6.8616138 18.381372 -5.784019 -2.3036122 16.545788 18.37298 11.3824 14.311837 23.740646 5.2601075 -8.120383 -4.418175 5.626403 8.152062 12.329586 5.9364862 2.4611583 -5.979702 -11.966098 10.862181 24.7891 -0.70026815 0.87017256 7.051836 -11.982924 2.0163882 0.72717106 11.733103 -2.0548127 5.5981483 -10.31634 10.708877 5.9999695 -0.95914185 -2.962488 -2.5197234 -2.650773 5.330955 -19.018515 -12.827459 3.7372255 -33.923534 -9.085355 -2.681196 -2.7696586 -14.572295 4.5640717 4.241125 8.754967 -3.2151158 -5.871534 6.086171 -5.141954 18.619246 -0.10038766 1.847761 -5.779872 -4.261548 -7.1731915 -2.0734959 1.5904435 5.8967347 -7.1909733 2.4713216 -2.4615715 -4.2831235 -0.4709766 28.137894 6.854782 -12.77752 11.802466 -8.852712 5.216275 16.45335 -13.877936 -7.964178 -1.7660421 -1.5336578 -14.740687 -20.230085 3.465759 -7.118396 6.965879 5.0319796 -2.2791898 13.952494 1.1885946 -0.7340571 -16.222076 -7.5772014 11.716984 12.769045 -3.5387688 8.037427 4.242263 -1.6189339 -19.055483 -33.240906 -3.3331351 -8.988494 9.350401 24.53569 -9.962875 -13.2244005 5.1910615 27.251112 5.0847645 9.028056 -8.176153 27.346697 -13.079653 -4.6469173 -21.064117 9.073037 -8.129368 -2.4658668 11.477112	Surfactin A is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-11-methyldodecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone.
520298	0.42202947 1.6020434 -0.65334874 -4.697792 -0.21697943 -3.5375624 -0.5948926 3.3905616 -2.8958662 1.4910015 1.8328998 -6.8220844 0.045031592 -1.0237609 -1.4604213 -2.7119253 -1.0449166 1.3269867 -5.311098 0.19879471 -4.0351443 -2.5335228 -0.83265126 -7.866786 -1.5510764 3.711296 0.6478147 5.8152876 -3.6300106 -3.601814 0.4632641 -2.9422967 -0.5871686 4.67724 4.235811 4.0551105 -3.2851057 7.511064 -2.0763977 4.9487486 -1.4318453 -4.3082128 -0.45948195 -1.6802758 -7.407968 -0.6181446 -1.0453244 1.9709033 0.036511 4.5826426 3.8766387 1.8909714 3.1500194 4.155525 2.3611536 -3.5836976 1.4616174 -1.1454718 0.3989169 -2.6381602 -1.3788207 -7.29537 1.9209267 8.076376 1.8245388 0.6569485 0.890904 0.52193105 1.5558021 -1.4932348 0.10951868 1.0419483 -3.985089 2.4404154 -1.689147 -1.0699692 -1.4289409 3.3914003 1.2446641 2.1000302 -3.8488424 -0.92502326 -0.5995329 4.545394 1.7614131 -1.396966 1.3367655 1.8909404 7.391304 -3.4400747 0.08671145 3.6012485 2.811504 -0.26436433 0.2663138 0.53357816 0.07419339 0.3687986 1.4685309 4.15285 2.627976 1.8954937 -3.1228175 -0.7990346 -4.5245175 2.866097 -0.7314546 1.1461358 1.3904536 5.15856 -2.7919264 2.1198685 -5.472127 -1.0612912 -0.20712294 -1.1108099 0.47432497 2.9493604 2.4699733 6.4438925 5.5763593 3.1155574 -3.965567 0.32313707 0.8954685 -7.849448 4.5743203 6.620025 0.17504674 2.2469702 7.868921 -4.267282 -3.2518773 1.9830942 3.2248464 -1.8228765 2.0663693 2.4982905 9.653069 -0.53016216 -4.7448378 0.5042943 -0.38203418 3.711826 6.282754 -10.019 -3.8038883 5.625918 -4.8955145 0.7867658 1.1174452 -1.5101092 -5.5812325 2.7955363 -2.2430265 0.83006346 3.3227706 6.044966 8.229896 -0.60689044 -6.016188 1.4579108 -3.032553 -5.044641 3.0508623 -0.14534542 4.378342 5.4522705 -2.8458755 3.21374 1.4098792 5.322559 -0.52360964 1.1644578 -1.9127079 -1.8070997 7.692268 4.175771 -8.330549 -8.741963 2.0518005 0.08362244 -2.9810185 1.581592 4.9626794 3.3138413 -2.3057156 1.4386777 2.726724 6.694926 2.8510242 7.5201883 -1.6018873 -1.6439539 -0.6585076 0.20159106 1.3849015 4.7292666 3.472771 0.64411086 -4.389184 0.06208372 1.9320569 3.6135702 -0.09694041 -4.7004213 1.6431657 0.25533873 0.94055206 0.72218204 -1.436672 -0.7780249 1.508085 -5.4407167 0.96913415 -1.0079806 -4.756777 -0.98446107 5.1336627 -1.7473352 -2.3364532 2.9643445 -3.7351573 2.9991188 -10.889079 1.2596726 -2.5202165 1.8380458 -4.940914 4.903414 0.4565513 1.5652486 -4.525601 -3.0148046 1.3462746 0.17078732 6.139518 0.30615324 -2.3607361 0.38217556 -1.7869474 -0.619587 1.7615469 -0.8419143 2.1798108 1.0130811 1.1617758 -1.3724798 -3.2873054 2.7331412 4.347997 -0.6657092 -1.5748645 1.7716038 0.13223062 -1.8303285 3.8724742 -3.5239785 -3.7563548 -1.7764336 1.01662 -3.6120136 -0.8528167 -1.2966099 2.5968242 1.0644351 1.0844499 -3.9080305 3.9228482 -2.1955242 -3.0114617 -2.8175938 1.1543086 2.350956 1.3114583 5.3355837 -1.6664771 -1.3415011 2.5501404 -3.2410579 -4.9648933 0.19657308 -1.0630294 -1.246195 5.2032795 1.5454674 -0.05952069 0.17961518 4.30923 2.974623 6.1476474 1.2180865 3.9590285 -1.6822454 0.25105166 -5.8641987 2.5878048 -0.51885587 2.9145434 3.5919511	Isomyristic acid is a branched-chain saturated fatty acid consisting of tridecanoic acid carrying a 12-methyl group. It is a long-chain fatty acid and a branched-chain saturated fatty acid. It is a conjugate acid of an isomyristate.
5280896	2.2400715 4.816573 -2.1008332 -3.3218532 -5.6321387 -3.6725745 -4.2095847 0.03423758 -1.6992562 5.675494 10.324326 -5.6360273 3.0975552 7.190919 3.5623832 -3.0750446 7.895956 -1.263222 -9.5990715 2.604523 0.018068537 -8.469772 -3.1914423 -2.088349 -4.832476 -0.15525326 1.6489104 10.472845 -2.0509765 -6.8862395 -1.5304867 -0.7162552 -0.36968905 4.853619 6.4810553 4.5891767 0.014228918 3.4580526 -0.27483654 1.5689456 -0.72246903 2.242872 4.627128 -5.563627 -1.4082361 1.3688554 0.3775121 -2.5722208 -1.4470412 0.2843701 6.048613 -2.6590633 0.97291183 3.0779357 0.5023931 4.8078947 -1.998214 2.4119487 -0.56223965 -1.9767784 4.609664 -1.7593504 -2.6131504 6.8098536 -3.7637582 0.09011561 3.279222 5.281417 0.820608 -3.5331004 1.7835102 1.2919663 -7.7920837 -0.8151916 0.7516599 -1.832558 -3.4502163 6.161617 4.6933002 5.0189505 -2.1178584 -1.8348787 -0.9990555 6.9413342 0.69239235 -3.5951927 -2.7769144 -3.4468386 6.9258914 -3.2705958 0.25487694 -0.19245616 1.3877313 1.9018235 -2.8657176 3.7972403 1.5401871 0.819901 -4.3864245 -0.42331326 2.0334854 -7.6784186 -5.249159 -1.4960413 1.8768178 2.5466192 -1.8211435 -4.8049088 -0.1049937 3.9146705 -4.5509562 2.1290765 -3.8897088 -4.982582 3.7538674 -2.219682 -2.3201354 1.0397 2.0191457 6.4094887 2.251175 0.12965775 1.5052445 -0.8414444 4.7303405 -7.8641214 5.903421 3.058394 -1.9812617 4.954711 0.7932817 -0.33492005 -6.867661 0.13695198 6.133575 2.3159094 1.1072717 0.7328972 9.027211 7.406398 -1.0255061 0.16887422 -2.470275 2.6747808 2.5027492 -9.619952 -6.3564157 2.5600677 -1.8080139 -3.0744376 -3.6305082 -2.0256975 -7.593239 2.7405765 3.1239998 -1.6382457 1.0476048 3.4593613 4.3162193 -4.782995 -2.9810781 3.955535 -0.8900886 -2.8488405 -0.81869483 0.50657594 5.432602 5.2614193 -5.666613 -2.3193328 0.3665254 6.527591 0.33439642 1.6098123 -2.2111738 -1.9545248 3.6210313 3.7188935 -1.6354005 0.89155334 -0.37042573 -0.62829983 -9.143213 -1.192326 1.4186771 0.42453688 -9.754342 4.0273027 -0.999275 -0.035791896 5.7446923 4.454566 3.3896093 -3.9062166 3.4940214 1.1207311 8.45201 -2.817329 1.8541582 1.4112363 0.42846826 0.3937509 0.7897564 4.33647 -0.5804999 0.50759 4.651777 -2.9736757 4.921673 1.2979904 -0.4348222 3.7332664 1.762153 -4.3103747 5.6809072 -2.2047698 -0.5540173 -1.5226326 1.1956319 2.1508286 1.9964112 0.6009013 -4.0825396 0.59599274 -2.8598313 0.07742721 1.4904944 1.5605266 1.3120387 1.1891167 1.3893628 4.083375 0.47604185 -4.858866 0.75190246 -0.5171894 -1.1523004 -3.1448777 -3.790664 -7.349812 -2.2565799 1.4309498 -3.607632 0.8225144 -3.397128 -2.1388335 -0.68800527 2.3363965 -3.57714 -0.92626214 2.555999 0.8563348 -1.782544 0.8170882 -0.79380804 -0.14875928 4.2453985 1.002783 1.7460276 -2.6439831 -2.856593 -3.5821264 -4.9242477 0.9950957 -3.635913 0.85751295 5.052489 0.41973123 1.5481849 -3.182268 0.18097468 -1.2309641 0.14817718 7.1168113 -0.2773117 0.59819585 -0.37476796 5.5626726 0.19046956 -3.019409 -9.526613 2.3199835 -1.0851011 1.9646306 0.34478456 -0.612878 -3.5201795 2.330648 4.2596407 3.7815282 3.6266332 -0.114069454 5.099592 1.9340963 -2.758136 -5.2101073 2.3868046 0.40831923 2.5370677 3.9385335	(+)-abscisic acid is the naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold. It has a role as a plant hormone and a plant metabolite. It is a conjugate acid of a (+)-abscisate. It is an enantiomer of a (-)-abscisic acid.
123209	-1.4068255 2.3624768 -2.7433991 -0.026027054 -0.75053954 -1.501634 -0.8732988 2.4001856 2.1508055 -1.073696 1.4184978 -3.412345 0.83895814 7.060383 0.12004926 -1.2072234 2.7360303 1.1886655 -5.399361 2.8633091 -1.5703737 -1.1765207 -0.7256383 -0.44759706 -0.8536942 -1.995284 -0.19438809 3.0482411 -1.231042 -3.3429353 -0.2923706 -0.6092351 1.7542244 2.5626483 1.9771228 2.4387887 1.4017172 0.675175 -1.729603 0.11364425 1.537673 1.368392 0.22436863 -2.4967718 -2.3118322 0.28365707 2.4010994 -0.20312062 2.2623022 0.17945845 2.3965135 -0.88067913 0.6150484 1.8534714 -1.590022 -2.3664434 -0.63608885 -3.8229413 -2.7748432 -1.1102834 -0.96361566 0.99971414 0.11741541 0.22594184 -2.6324449 0.8435235 -0.76692706 3.0736694 0.18456247 0.33692965 0.44274658 0.18573746 -1.1902479 -1.159272 -0.83045423 -1.1853158 -2.525678 1.4651299 3.5157092 3.96281 0.54931176 -1.4604465 1.0065613 2.9539537 -2.055482 -0.14375353 2.1627204 -0.2058422 2.0966072 -3.5670645 -1.9540076 0.3180062 0.4886207 0.396847 -1.4756484 2.5947497 0.23790358 0.7098845 -1.5588853 -0.010188729 -2.1103845 -2.178438 -3.466442 0.1789099 2.1925979 -0.60938305 2.3212335 -2.445534 -1.5514373 2.1512232 -0.8479099 -1.9297773 -1.14394 -2.0026627 3.2855525 -1.764118 2.5867546 0.8015703 1.647854 2.504566 1.503872 -0.8288748 -3.0372765 -0.55162054 2.168634 -2.6492739 4.2168417 1.3999316 0.97388285 3.2009544 3.4716506 -0.04643686 -4.3624716 1.467032 5.1280932 0.6263068 2.7228165 -0.63252044 2.569989 6.167434 -0.2515735 -1.0808165 -0.86431146 2.0116076 5.5579467 -0.860642 -1.513406 2.9462318 -2.393682 -0.61418945 2.6624813 -0.019673213 -7.56507 -0.25593966 -0.983573 -1.8146176 2.5586274 0.47649854 0.9963305 -3.0273094 -0.682792 1.4233495 -5.2410417 -1.4633296 1.6150934 -4.5479684 3.7368555 2.359265 -2.1350079 -1.6838555 -0.44106406 0.7274564 3.770328 -0.9997295 0.83388317 -1.9288509 1.5450838 2.3611844 0.0891593 1.0124639 2.8602993 -0.41014016 -0.9272209 -0.53718734 2.2658038 -2.5570114 -2.4779158 3.2459157 -0.3499596 -0.1764899 4.4483285 0.7881499 0.2750847 -0.90390515 -1.4618529 0.74127495 -0.0955919 -2.0527792 -1.2987477 0.019083075 1.5317209 -3.8047483 0.77032495 0.06862475 0.044518746 2.7375238 1.6618072 -2.4057333 3.035975 1.8201696 0.52816623 2.8770013 1.0343534 3.0074942 1.6861241 0.31323108 -0.016135126 2.3318155 -2.694009 -1.5906193 0.089014076 -4.284184 -2.3466947 -1.2877414 -3.0051901 -0.9998667 1.3415432 -2.760981 0.109643884 -3.2874508 0.2852347 2.844298 0.19120774 -0.18053415 -1.3360472 -1.4093786 -0.11671465 -0.030473799 0.6023229 0.20429137 0.74522305 -4.604059 -3.4032216 -0.7002941 0.58380544 -1.1984384 1.7857056 1.2054402 -1.883737 0.6713926 2.0175588 2.593382 1.1085298 0.16228706 -3.1411457 0.6920753 1.5610263 -2.7506034 1.1148891 -1.6765803 0.15532826 -1.07231 -3.4268734 1.3473818 -3.21884 0.3396117 0.13782057 0.60977936 -0.58349276 0.74864113 2.427626 -1.6489985 -0.2447421 3.5671017 3.1201718 -1.4311581 2.5147152 1.3817973 -0.9095893 -2.1837173 -2.8800552 -1.4326735 -3.0291977 2.7913277 1.4799165 -2.2782276 -0.33859402 0.98783284 1.5213004 0.00063610077 0.41524434 -0.74987125 4.608081 -3.1173835 -0.5611387 -2.2389288 -0.42136335 0.8283591 0.119591385 0.5107349	3,5-dimethyluracil is a pyrimidone that is uracil with methyl group substituents at positions 3 and 5. It has a role as a metabolite. It is a pyrimidone and a methylthymine. It derives from a uracil.
49859673	1.0834641 11.637313 4.723283 0.0837875 0.63250184 -24.730747 1.9514471 0.99005544 15.585259 5.6275764 0.29711097 -6.88989 -11.4307375 11.088879 5.711724 -1.6927105 6.8192763 -8.124104 -29.215832 14.068766 -8.487478 -18.359089 -14.084425 -5.7941184 -13.641153 3.4895508 1.484929 8.767535 1.8122411 -6.372474 2.6634018 -1.3526154 4.2299056 11.251942 22.377092 -0.68177813 -4.301968 11.333548 0.45487386 -1.0271289 -16.258951 4.5582247 -2.0697606 0.35788852 -4.483396 1.1853782 1.5052445 5.9550223 -2.8281786 21.95015 10.830496 -4.7177124 11.698071 1.0602132 18.074797 0.042169515 -4.5900755 10.3025465 -6.3244696 -2.6675055 6.1127105 -10.120049 1.0136026 8.500048 -5.7860603 -1.6192008 4.985146 5.262213 -0.10559693 -10.7947035 0.9192258 6.0759635 -11.112791 6.2217307 2.4814427 -6.3583975 -19.840143 14.324632 -0.51726377 2.2708986 -9.030972 -9.976281 -5.5086627 1.8121376 3.5701332 -2.1125717 12.659908 3.3280358 9.382667 -4.8695674 -0.9119758 -1.8540767 -0.058417413 1.6190937 -4.0325923 -4.354204 12.368835 2.2292387 1.7370294 -4.686444 11.573978 0.4574779 -16.29584 -1.3361149 11.54886 4.170655 -0.0058828667 1.4031491 3.2666323 5.784598 -9.809226 5.6822186 5.440059 -1.9266589 19.483696 -10.023265 -5.953382 3.9925108 13.969385 8.198544 12.7640295 2.624281 -16.917028 -4.564554 6.907327 -23.657154 18.226633 11.1868725 -14.708599 10.479877 -0.6418777 4.7674007 -14.158827 16.645525 26.30782 5.4778495 10.092504 -3.7225473 16.726646 16.363918 -7.3533397 0.18299827 4.0423555 4.4516745 25.392315 -7.3347826 -8.495719 20.04315 -15.293042 2.8562517 12.312655 5.2216487 -12.447065 1.9933941 -0.3956812 8.439165 22.00388 12.565103 21.6127 -6.1423016 -20.195822 2.0466475 -11.184256 -0.937472 6.0399776 -4.3115225 33.28328 8.253478 -13.094474 -1.5149509 10.707616 14.500093 9.723484 -4.126895 -3.6980867 1.3861393 15.037902 12.639834 -0.78254694 0.6896708 -12.952896 2.819015 -12.810795 -0.9140377 1.934661 -4.273516 7.0684366 -10.878373 2.9078808 -2.55545 7.826612 7.999279 3.390116 6.9871883 -0.5975066 9.542092 2.5104544 1.0123649 0.022658244 1.6596577 -0.5913545 -1.6765699 7.596247 15.932231 8.298854 0.9219036 -2.8282282 0.4897301 1.4025065 11.548709 3.4415095 -3.1263084 -10.576282 -3.2113357 -7.4839153 9.281134 -1.1115351 1.3884143 7.193728 -7.9019427 -3.2258897 -4.824967 -0.89946693 10.947336 -3.9213634 -13.367304 -10.860158 1.657248 6.065129 2.0801358 1.6490586 3.6834009 3.7382638 3.8568497 -3.145079 0.6462172 14.6030445 -0.8858259 -14.159339 -7.0515447 -4.5788727 -3.3744464 -2.6611376 -1.3767712 12.2800865 2.8145797 1.2411098 -7.0474634 -1.775656 -3.4580522 3.9052675 3.8422604 -7.1631026 6.6331687 8.111121 12.005448 -0.47324988 -18.62615 -8.057194 4.970258 -9.11993 -5.6845174 3.8580823 -0.68140924 3.4717674 -5.527633 8.145378 4.012197 9.942026 -0.8229745 1.2541605 2.5135655 1.9108667 -2.2019393 19.331865 17.69658 -0.09921634 -10.949878 6.747178 8.074687 4.168738 -6.5355377 -0.42623 -0.26328903 10.837688 -11.919685 -7.0034814 -7.9291573 12.720434 3.3183033 3.9319718 -7.0739026 20.636623 -2.3390963 5.2639713 -16.50075 -3.7969959 -4.130926 8.825513 5.6945467	3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose(1-) is an organophosphate oxoanion that results from the removal of a proton from the phosphate group of 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose. It is a conjugate base of a 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose.
138911118	3.9603345 9.288048 -1.9315065 -3.0848758 -5.1226783 -8.863737 -9.947902 -2.5227127 0.8253137 2.002546 7.403575 -4.769233 1.0390272 9.4481735 1.7234471 0.55576944 8.485697 2.4587164 -8.653171 5.6873302 -1.2924521 -2.0571277 -4.5656204 -4.450137 -5.1183715 -4.552041 -1.5133706 10.989144 -3.094573 -4.8230677 1.473878 -4.074102 -0.21166746 6.696801 5.9886746 1.3547357 0.5816015 6.1653605 -0.5100541 -1.1871018 -3.9580872 4.4431524 5.586504 -6.664222 -1.1286318 -6.123935 2.6157386 -2.2542849 -1.3006395 2.39671 9.383411 -5.046468 2.672647 2.788312 -0.3951577 1.4283569 -1.8045918 -0.05215767 -5.0323725 -0.7963563 3.1262429 -3.4729085 -4.5030546 11.710521 -2.6995685 -0.89586484 0.9151541 3.5784998 1.5574987 -0.68583685 -2.8418136 4.592035 -5.1323004 0.061011847 2.333209 -2.49331 -6.423026 11.700524 7.325293 11.539408 -1.3903731 -4.5605946 -0.71663475 8.479958 0.73460305 -7.041214 2.1983564 -3.2214818 11.712851 -4.2992506 -0.5973798 -1.3102906 -2.2896252 3.4555564 -4.1253223 5.730532 -0.75150615 0.7763051 -5.241671 -2.2151942 0.46086884 -7.5870776 -8.051378 -2.3149703 4.3557725 3.2801166 0.83864605 -11.793875 -3.448195 6.7911906 -0.42546946 -3.1100001 -2.8644423 -0.28319103 11.958029 -3.239814 -0.18822347 0.7623409 4.4993916 4.588971 1.1909465 -0.011395026 -6.0451226 -1.1814922 10.427827 -13.258696 11.373606 4.759576 2.2204926 7.0005417 2.7877617 -1.2332162 -13.187772 6.6129103 10.832688 4.0561347 0.47524285 1.1208553 6.3852897 9.344481 -3.9424706 -2.334822 -0.90247774 0.74375767 6.830077 -6.029477 -5.7069244 7.254959 -3.989242 2.0343714 2.1724353 0.42418653 -11.503023 2.2561898 2.219013 -0.07094234 4.0673394 3.936751 6.344343 -5.793948 -6.797536 -0.6259239 -7.6445894 -3.592248 -1.9976122 -3.208484 14.892819 6.9182982 -9.550842 -3.2528284 -0.11458363 4.751481 4.7165623 0.25743005 0.24395935 -2.4808352 3.6520784 7.616945 -5.207085 1.7858181 1.3305627 0.4332766 -7.881791 -1.1499451 4.563227 -3.3833551 -8.99345 6.1610565 -0.23771292 2.8121932 9.759207 2.5144517 2.0959332 -4.6037707 -1.9255009 -0.53488654 9.161058 -2.0782225 2.1173615 2.7538505 1.6730295 -2.9546723 2.8509822 7.3955455 5.05131 3.482564 6.0810003 -1.9683506 4.6360197 6.965096 0.29816738 0.66050494 -1.403019 -3.8079505 3.7329466 1.6274415 -0.9103351 -1.7953174 1.7566209 1.5579967 6.510931 -8.545487 -3.9981425 -3.033341 -8.15345 -4.5004344 1.7790504 -2.0884628 2.0417538 0.99526197 4.6765184 7.13937 2.7827227 -3.016975 2.5871425 3.2404704 1.5962539 1.541065 -3.8558178 -3.9045293 0.35756937 -3.8010902 -6.2019453 1.1791077 -4.892388 -5.1711664 2.3566728 3.468274 -5.192178 -0.92820007 6.724912 5.1681185 1.615174 -2.7150607 -0.95327115 4.9005513 2.389385 -5.705076 1.1360718 -3.6616628 -3.8930178 -1.7295916 -5.7803907 0.43198955 -6.7713804 -3.086928 -2.2792602 0.34137392 4.589092 1.1709628 1.794673 -4.1423755 -0.09068899 11.476023 9.9387245 -3.5033922 1.093199 2.902977 -5.036243 -3.1392186 -12.622885 -5.4919863 -8.078546 5.6085258 3.953951 -3.7923687 -1.905834 -1.968673 5.6674633 -2.6161609 4.366877 0.62594855 14.598056 -3.3255284 1.5652374 -10.279936 1.3223779 -4.500047 0.8256938 7.875896	19-O-acetylhoerhammericine is an Aspidosperma alkaloid that is hoerhammericine in which the hydroxy group at position 19 has been converted to the corresponding acetate ester. Note the stereoconfiguration of the epoxy group is based on CHEBI:144374, and that of the 19-acetoxy group on the hydroxy group of CHEBI:144372. It is an acetate ester, an epoxide, an organic heterohexacyclic compound, a methyl ester, a secondary amino compound, a tertiary amino compound and an Aspidosperma alkaloid. It derives from a hoerhammericine. It is a conjugate base of a 19-O-acetylhoerhammericine(1+).
71581103	9.884705 13.608532 6.2938447 -27.169186 8.246042 -17.563519 -9.499437 22.927366 -20.035078 12.503952 17.833706 -36.672512 0.963603 -13.1360445 -9.439548 -12.548792 -9.777372 20.337933 -32.447815 -3.4966798 -23.176561 -14.92535 -2.6097565 -50.96104 -9.788201 34.16107 2.663023 32.390003 -21.331388 -18.669188 6.4572225 -19.171944 -5.1559772 21.006613 24.881083 19.486546 -24.595985 53.49047 -12.829172 26.874271 -10.865739 -35.68503 -1.4472024 -6.6831346 -36.44439 -2.8380816 -12.24976 13.654821 -2.4603953 27.133574 24.924688 12.834868 20.30453 19.158249 18.991735 -27.819456 7.666268 -2.908715 3.1834075 -10.502636 -9.361713 -42.79468 4.830227 49.115337 25.13961 -0.32958245 -2.4894452 -3.5307598 10.786675 -7.8099656 -3.7701955 -6.7351894 -15.732124 23.103048 -7.255705 -0.27915406 -2.7567182 22.497456 4.4653006 6.2342687 -28.3595 -6.58662 2.9189153 26.588673 9.18625 -4.3196273 17.31469 12.061807 48.42282 -22.302395 11.440938 25.261822 20.533175 -6.6786 2.89558 -1.8880211 2.3428953 -0.5834828 18.098684 29.919117 21.004683 19.325516 -20.132719 -3.0871274 -30.129576 19.630177 3.7069757 9.011342 12.536988 36.675747 -16.352049 20.716242 -29.273209 -4.5019403 8.918925 -6.505481 -4.2035384 15.067873 24.040163 37.037663 41.992264 18.549936 -31.706783 -2.1082854 12.141553 -52.800865 27.09561 40.313824 4.6549916 20.1672 45.170654 -26.685364 -15.379245 16.316133 25.6921 -10.526655 19.825655 13.89104 50.229416 -6.8007207 -28.739685 4.4990587 2.6742456 19.76831 40.824387 -54.792656 -19.119688 40.357788 -28.71981 6.1585917 11.832407 -0.34650564 -24.96575 10.526744 -20.251722 13.762582 24.795584 39.308453 53.846283 -0.30977428 -36.395542 7.937667 -22.384346 -30.221142 26.237852 5.8697233 23.22232 34.91282 -16.754377 28.277246 12.701904 33.181156 -6.6602616 2.4906952 -12.004821 -4.8831506 49.677574 22.73053 -50.2064 -53.275417 4.645415 6.1711297 -18.438122 5.775076 28.636702 17.160454 -5.682265 2.5370872 23.519566 37.16422 8.489796 48.509598 -14.188021 -2.8797486 -3.1675024 6.0502815 0.99502206 27.870739 20.176025 6.633757 -26.280434 -3.7154245 14.336925 14.207584 8.905807 -33.382473 2.8933516 2.2093847 -0.36717188 2.8209577 -12.916114 -5.9167805 19.790005 -35.23394 -1.2237823 -2.8222435 -28.831491 -6.1311007 32.759144 -16.612843 -12.10479 19.138237 -18.867876 17.668629 -70.2879 6.3863587 -21.076674 2.1038249 -26.993563 32.23341 -0.09707339 7.107278 -22.90159 -15.9337225 3.5123389 0.74708045 42.563168 3.158278 -15.468405 5.0662613 -5.8082914 -14.403378 12.617774 -9.191576 14.659707 13.935825 8.272035 -11.315479 -15.032863 26.276455 23.082985 -3.5861166 -5.82755 11.793116 3.994511 -10.504962 21.121347 -31.579472 -27.704462 -12.841391 4.4996433 -22.412409 -0.8408312 -16.116003 20.779568 -0.14015518 1.4954774 -27.977526 29.524357 -13.585042 -20.694359 -16.69196 0.9843577 6.7624187 6.380445 40.82308 -16.39928 -20.21791 26.264082 -18.060173 -20.716757 -7.3368344 -11.753357 -9.920866 34.427044 11.986079 3.3984275 -1.5047483 25.960066 21.761087 29.316261 8.366342 24.505363 -2.0872138 11.049742 -32.19587 22.779505 -4.4032884 16.87857 22.448936	Glycerol mono(keto-meromycolate) is a mycolate ester formed by esterification of keto-meromycolic acid with the 1-OH of glycerol. It has a role as an antigen. It derives from a keto-meromycolic acid and a glycerol.
6397	-0.29862046 -0.5703542 -1.0181692 0.64158475 -1.1278877 1.0235293 0.22071037 -1.617263 -1.1739147 0.2672934 0.4261854 0.028197803 0.57018924 1.5749745 -0.005856119 -0.995609 0.76290846 0.22031762 -2.7799842 1.8868566 -0.67772293 -0.39235336 -0.030214604 0.29600754 -2.045093 0.0011603087 -1.9922425 0.5266667 0.6117566 -2.1259904 -0.5433197 0.18328404 0.6465847 3.096533 1.4246455 -0.31793487 0.6866414 1.9486657 0.6700205 -0.34205848 -0.33735076 -0.09925658 0.12577842 -1.0233932 -1.6482291 -0.38058192 1.0932631 -1.6602423 -0.50337946 -0.9953252 1.5269774 -0.5350723 1.1356254 0.3141632 1.1028469 1.8817496 -0.28070003 -0.5958198 -0.77692825 -1.2868937 1.0618483 -1.1021649 1.0856311 3.2879086 -0.29760304 0.38348934 0.62535274 0.4841072 0.4240183 -0.89515066 -0.8634053 1.2072036 -2.5193698 -0.31735596 -0.43825513 0.16339299 0.23744881 0.21454665 0.8472189 -0.005355507 0.5897309 0.22670774 -0.14485502 1.8643717 0.06074949 -0.46668974 1.3725573 0.08391948 1.983259 0.16029459 -1.267554 -0.92224777 -0.099087976 -0.49632192 -1.2834623 1.1949686 1.1172205 0.35271513 1.0060351 0.516502 1.8886957 -0.4125682 0.62973106 -0.24948207 -0.9409058 1.2494003 1.55635 0.115347095 0.009477377 3.5542412 -1.401812 1.1070294 -2.154646 -1.5156347 -0.5449605 1.103065 -0.21648157 0.22272485 -0.6045484 0.32609865 1.0538808 -1.5327123 0.03719359 0.9076268 0.1086706 -2.814438 1.9971566 1.3384387 0.86773705 2.292798 1.2192764 -2.45492 -1.7662524 1.0591922 0.7872298 -0.100324474 0.7396348 -0.06517163 0.78977746 -1.2163632 -0.12737904 2.1423411 0.9084567 -0.7812753 1.4005736 -1.9182241 -1.5832732 1.798666 -1.1729367 -0.49890515 -1.0288205 -1.5110419 -0.4359768 1.3838135 -1.2260017 -0.29842883 -0.5865042 1.2311573 0.62318283 -0.25734454 0.8163917 -0.16926001 -1.0488136 0.658587 0.15020277 -0.62332237 2.0451782 2.094877 -0.7477287 0.36152402 1.274761 1.6337414 0.58858436 0.8784729 1.1624268 -1.742689 2.4690802 -0.27387106 -1.0549395 -0.7652726 0.54116714 0.5285948 0.7319674 -0.5234763 0.7898573 0.92769235 -3.281791 2.026365 0.78182137 0.35609204 3.0611744 0.8940776 -0.7249754 -1.9291817 1.4945136 -0.7582751 0.4777508 -0.21722645 0.7570755 0.4719528 0.14924505 0.8426345 0.58102316 0.1287435 -0.26651537 -0.8023011 -0.3362884 -0.31547168 0.93044823 0.2709968 -1.0705438 1.4698695 1.601038 0.65492374 2.1309717 1.2004391 -1.1515554 2.2077193 -0.73969346 1.2607272 0.6570785 -1.9103411 -0.08176989 -1.3854718 -2.0694509 -0.60517037 0.4142465 -1.3105532 0.90717304 0.04067949 2.126586 2.5360239 -0.26803768 -1.0182266 1.3556643 1.8501681 -0.45753312 0.59101415 -1.149775 0.13524187 1.7255524 -0.34881055 -0.2629479 1.0739052 -2.026721 -1.1649678 1.473952 -0.50717974 -2.79887 -0.84819674 -0.62051934 0.60975885 2.3764122 1.0696036 -0.27783722 0.67418265 0.68604124 0.52324563 0.09799449 -1.8424599 -0.19632813 0.87841177 -1.5134106 0.3500372 0.578771 -1.0256692 0.25540978 0.04875914 0.74947065 0.017559372 -0.77030575 -0.5488576 2.010023 0.5830076 1.185389 -2.2496889 -0.029190216 2.046692 -0.9856319 -1.1352296 -0.7591121 -0.0748517 -1.7686348 1.3735659 0.5198659 1.3420324 0.41659927 -0.28758907 -1.2527809 0.33805448 2.0364938 -0.04140558 0.97545207 -1.6795238 0.685515 -1.126818 -1.0321363 3.1413233 0.7441591 -0.9339004	Chlorotrimethylsilane is a silyl chloride consisting of a central silicon atom covalently bound to one chloro and three methyl groups. Chlorotrimethylsilane is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent.
71306375	1.619805 19.38405 3.085197 -5.4615827 0.31705222 -26.479788 -10.226805 3.3236578 2.0187936 14.959492 10.126958 -14.881928 -6.715114 11.025899 7.13799 -7.039651 9.059087 2.2373092 -39.485245 11.771308 -11.167122 -22.0171 -10.176927 -15.699947 -13.79587 13.772401 1.986083 21.777946 -2.6235929 -17.570461 1.3383567 -11.386287 -1.2034822 16.273975 30.497868 7.137375 -9.437499 25.492714 -0.80430853 5.9827547 -12.679616 -5.131217 2.274018 -6.491354 -15.211403 -1.9650044 -1.9415822 8.465973 -2.9241447 29.141657 19.626637 1.7923247 20.507416 5.8203716 19.896109 -4.8160515 -3.2882686 4.1536994 -4.7334204 -5.742927 5.0262427 -20.198402 -2.3611035 19.751831 -0.13562202 -2.4373217 7.0637755 7.561916 7.1090555 -15.883304 1.9855834 6.340794 -16.160322 8.06129 1.2470424 -6.2147694 -18.332275 24.042011 1.7253504 7.788778 -12.163544 -9.261156 -0.30771345 12.745869 9.208815 -1.952965 12.799066 4.0671496 23.05842 -18.480028 3.7661965 6.203985 11.605118 -2.0127811 -4.15518 -3.6206393 8.318178 3.9274645 2.8754654 -1.1666912 10.727517 -1.0388759 -21.825119 -2.0266063 2.2403934 9.29789 2.6203415 -3.2296746 3.874827 16.773294 -13.227238 4.2684064 -11.195361 -6.3112793 15.978105 -4.843728 -7.677123 9.638847 18.186499 16.352139 25.500673 2.7529423 -17.03442 -6.136691 17.35255 -43.81611 30.341114 23.991598 -14.067427 22.223616 17.77054 -4.178957 -17.136042 18.28825 34.22407 5.4476624 13.025355 3.9325001 27.765907 19.699791 -12.472707 -1.5741156 2.4932199 11.33218 35.44035 -23.274336 -11.961459 25.930906 -22.459599 2.4704878 14.186246 0.016311318 -25.375925 4.2736826 -8.885925 9.303223 24.690853 21.375196 37.357635 -11.426936 -32.856083 7.166931 -14.146723 -11.855074 17.290813 -3.1111407 34.419853 20.232044 -19.925583 8.13844 11.46725 21.575907 7.0784516 1.0679498 -2.3793988 -0.8238716 26.140886 16.97269 -13.292701 -8.148145 -6.027822 7.1583786 -19.086092 -1.3827822 12.20738 -1.9849353 -4.7829375 -3.0460815 8.649198 9.19047 9.835133 21.461515 1.9857348 6.011741 0.6860204 10.373873 10.38173 11.627416 8.1643095 6.8697004 -7.0335436 -7.6387453 9.068289 17.616823 8.932469 -7.5031767 -0.13142806 -6.0137854 0.32041657 6.5999074 -2.54182 1.6678448 3.5173187 -18.686138 -1.5050037 5.8283405 -8.010482 -5.6465435 13.503343 -14.094335 -4.182245 3.337715 -10.80574 15.3256 -27.675545 -7.2813783 -17.29287 1.0823777 -3.6459339 7.3713923 9.45058 7.386745 0.20562994 -10.586163 -1.518263 2.8437371 31.267313 -3.4105916 -21.178497 -13.943942 -7.3704915 -6.928475 -2.4282093 -4.1098266 9.000585 3.431671 1.788352 -7.3625207 -8.043689 5.9234524 15.784969 6.424102 -11.241184 8.009923 13.769673 5.20627 15.358239 -21.687975 -18.053383 -4.922406 -3.805523 -13.979638 -2.923332 -4.598725 4.427859 -4.8739285 10.535642 -6.143775 16.800646 -5.1684246 -7.989611 -1.6745881 0.86584175 3.3714345 17.256643 28.978699 -2.8346663 -9.762362 17.320766 -2.336363 -8.053488 -1.7861167 -1.0569999 2.052629 21.549137 -1.6144423 -5.9555902 -8.830708 21.472775 12.250242 7.8627467 -2.4945445 29.41515 -2.248046 10.549058 -20.724792 9.253566 -5.68366 8.63428 13.185538	Arabidopside C is an arabidopside that is arabidopside A in which the hydrogen of the hydroxy group at position 6 of the beta-D-galactosyl moiety is replaced by an alpha-D-galactosyl group. It is an arabidopside, a beta-D-galactoside, a diester, a glycosylgalactose derivative and a glycoglycerolipid.
86289445	-2.3267226 9.191887 2.371063 -4.685885 -2.16093 -25.697172 -4.1520643 4.371377 9.404619 3.964773 7.26122 -12.193407 -7.7658935 14.735623 9.216717 -4.546819 6.9237676 -5.863767 -26.762314 12.805904 -11.394007 -16.449638 -7.641808 -11.159285 -5.0826197 2.8802989 0.42607298 10.513279 -2.4903908 -6.247736 -1.9673026 -2.3889158 8.002679 11.011373 13.595084 4.6749616 -2.2240598 8.956564 4.4986167 1.7888952 -10.825499 3.5706463 -3.456998 -6.506396 2.0106096 -0.04553768 8.143805 -0.81359965 -1.3306831 20.65472 13.761716 -2.9815195 9.898395 6.136168 11.386066 3.1601868 -9.4056 0.3021177 -7.1628337 -0.025422439 0.547904 -7.501154 -4.2516894 2.1655998 -5.404739 1.0336463 5.1789184 6.7492647 -1.7884674 -1.8580956 5.941677 2.8829439 -8.560041 2.0505276 -5.2009606 -11.18507 -21.524874 17.568235 7.6418967 10.010452 -5.1491117 -14.065678 -3.2988584 1.6987916 5.608501 -3.240165 3.840027 3.2029884 12.293392 -6.2995467 -2.7545953 -7.9475684 -3.988215 2.048136 -0.80313647 -3.3339314 8.416933 1.8216181 -5.0104403 -2.7450764 6.1816506 -10.8031845 -17.041853 -2.175022 11.750955 3.7674782 -1.5904605 -5.9475913 3.105253 1.2501884 -10.303774 3.2917175 1.7609631 -1.5406641 19.930012 -10.707244 -1.454034 0.67020965 12.801963 12.827489 13.721393 0.05742248 -13.3516655 -8.950683 12.034644 -20.87991 16.98431 12.695079 -14.364478 5.7957115 2.4930923 3.1356955 -15.809212 10.646452 27.291119 12.147963 3.600777 -7.856902 15.082491 17.388319 -7.8910108 -4.24217 0.7524953 9.78977 27.141922 -11.9336605 -5.7192726 11.513558 -12.322916 1.2445873 15.995371 -0.4753725 -19.821188 1.4266853 -4.075556 6.889425 19.60242 5.765989 11.186539 -11.391588 -16.85993 2.7184262 -6.3922853 -3.9416642 15.065158 -8.520036 31.759375 9.683792 -11.633432 -4.2643466 5.3748813 9.434027 12.094815 -4.265171 0.56269044 -0.4432853 12.645679 9.411591 -3.649444 2.9475858 -1.8862095 -0.30697066 -19.176989 -4.2755246 2.352007 -6.63765 -5.2530026 -1.5540133 1.4841968 0.9785936 12.324939 3.800453 3.0767438 7.9608417 -9.986585 3.0906277 6.6562753 -0.9624548 -2.5525708 -2.430862 0.041474603 -9.68886 5.75727 15.195889 1.2204777 0.1337137 -1.4727106 -0.13343343 5.4396696 9.613347 -2.6429334 4.32616 -5.7365704 -1.72221 3.225264 6.5049295 -3.5784872 3.780934 1.6536651 -7.112284 0.3893416 -12.096631 -7.8431544 3.405309 -8.779018 -9.325011 3.4674551 -2.6784732 5.331741 -4.562926 3.3559427 13.841914 5.568522 -1.5627266 -5.461005 -0.41637427 6.7079005 -0.2611578 -7.2641845 -5.551088 -0.3313268 -9.813786 -9.330715 -0.80420023 8.071994 -2.4803483 7.0647473 -2.92422 -5.2088523 -1.3405967 5.2643065 8.52492 -1.4302148 5.8765926 0.45384818 7.8038583 4.8414354 -17.557636 -1.3292857 -4.7011294 -4.1548567 -9.004515 -2.1022432 5.578908 -8.937084 -2.0815442 2.3739636 3.8975024 8.551307 4.5515237 4.8910108 -1.1846029 3.8281744 15.417218 21.44976 7.853077 6.2520247 -0.1790122 4.6950707 2.8841786 -7.8853836 -10.98024 -3.9080906 5.281996 13.039784 -11.429455 -1.6888797 -4.331316 16.319204 4.934638 6.231028 -2.7464345 18.90061 -4.1354985 5.6774483 -14.893544 -0.127807 -6.5389185 9.921121 6.2018113	Luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)](3-) is a flavonoid oxoanion that is a trianionic form of luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)]. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a carbohydrate acid derivative anion and a flavonoid oxoanion. It is a conjugate base of a luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)].
119034	4.9041443 4.947847 0.31590414 -3.798667 -6.314995 -7.487203 -4.4638 -2.7915692 6.3387384 10.469523 8.106938 -7.686096 -5.541283 15.801098 5.1054893 2.9917676 16.992786 -4.999701 -14.557898 7.9035735 -5.588303 -19.296312 -11.973289 0.8366424 -10.694278 4.6731386 -0.54915273 16.889437 -0.29365814 -9.348275 3.4429965 1.113837 -1.874938 7.842568 16.067507 -1.0388235 -2.9077663 8.97344 -7.9583344 0.25462782 -10.4728365 6.7357793 18.50526 -4.1947823 -3.034282 -2.999382 0.5739083 0.89235073 -3.7597544 8.655778 8.320557 -9.047261 6.8445992 -0.86069125 4.754037 12.327611 -2.2763698 13.9779005 -1.5306594 -0.6371824 10.1542015 -8.994003 -3.2697875 18.69042 -6.581393 -4.89596 3.1403072 5.118401 2.8128197 -7.1058097 -7.4754863 2.3912845 -12.357091 -1.7542377 6.3911986 -6.39721 -2.1492085 14.750909 3.86665 6.615434 -6.4069123 -3.1812885 -0.7434701 9.1623745 4.5928655 -6.963551 5.541313 -6.392916 13.981226 -3.314094 4.504038 -1.2903448 -4.9590397 3.9862752 -1.7077911 7.121882 0.59836006 5.650183 -7.610264 -4.9466968 4.396236 -12.091181 -8.937496 1.8362254 8.0236225 8.320109 -8.529327 -11.588904 -4.4262943 11.785553 -10.999091 7.030324 4.379207 -2.1198099 12.927967 -9.43008 0.58134544 -0.7316681 8.622341 10.744232 3.9865305 6.32435 -6.999939 -3.2988029 12.556573 -16.704935 12.590931 4.7668557 -6.9070497 10.803836 0.5362299 3.031568 -15.747609 5.3300123 16.405579 6.924252 4.904167 2.062923 16.897564 11.545733 -8.710737 1.8598945 2.1960013 5.302192 4.9474106 -11.158856 -10.792957 8.552638 -7.4658732 0.8465113 -5.5523105 -0.8949656 -10.681859 4.71827 6.617865 -0.44759387 10.430115 7.7111583 12.930726 -6.886212 -8.081626 2.750886 -7.4743805 -3.5418384 -13.781861 0.6245372 15.961452 4.3413515 -9.964546 -4.3943553 5.2770085 10.3417425 1.545105 1.1131811 -4.7754064 -4.1335154 1.3873885 9.976886 -4.053806 2.2266538 -8.2865715 4.444228 -11.784018 0.08695925 7.484027 -1.6770796 -7.0309978 1.4441147 2.2442358 0.54002756 12.193717 7.5761857 6.141176 -6.714445 6.6449895 1.9884776 10.135265 -1.5116498 3.0303116 3.9263937 3.9941769 3.3368752 7.9776917 13.44802 4.873443 4.5592084 7.170345 -1.0836 4.2304654 8.399154 2.4278073 -1.5524267 -9.366282 -9.569749 3.528469 3.27235 0.21915308 -2.9171307 2.2807581 2.3251135 5.551035 -6.2807884 -6.219211 1.7049171 -1.1901516 -13.189834 -6.3171897 5.5886755 3.068982 8.004866 -0.7914157 0.98109746 5.0661645 -4.859039 1.0807583 3.0946279 5.54051 0.09204162 -6.570547 -13.97945 -6.576045 1.0899049 -7.1411476 3.262575 -4.7074337 -2.9416525 -1.7969254 6.611784 -4.3446083 -9.044186 3.4727652 2.1184466 -5.8110557 3.9173646 2.8571064 11.277327 6.453827 -7.4761024 1.6969867 1.6712657 -13.412903 1.1405402 -7.7231064 -0.61016226 -4.7116427 -5.98512 5.335338 -1.7772154 7.3458157 -5.0088778 0.69008267 -1.0987102 -4.845358 12.021184 9.318615 1.1797155 -3.893722 1.4764674 -2.9864793 -5.2490015 -13.102328 -4.2587156 0.20712627 1.1909673 -0.023364544 -9.716942 -14.346259 -0.66959476 13.215677 5.8630233 6.270081 -5.676263 19.843145 4.9049335 -7.028135 -19.082071 1.1609592 -5.9825144 4.743081 9.115864	Asiatic acid is a pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). It is isolated from Symplocos lancifolia and Vateria indica and exhibits anti-angiogenic activity. It has a role as an angiogenesis modulating agent and a metabolite. It is a monocarboxylic acid, a triol and a pentacyclic triterpenoid. It derives from a hydride of an ursane.
18923	-1.4755598 4.819647 -0.98206806 -2.278235 1.7080709 -4.5753 -6.690113 2.9743118 -2.513203 3.1137903 2.7171605 -3.2744923 0.7830643 5.0035143 3.3881288 -1.3392696 -0.015549909 0.7369249 -5.008733 2.2189567 -3.7220387 0.6648743 -0.89840174 -3.4609792 -0.47839957 -0.67335624 -2.3195055 3.5793252 -0.8481646 -3.0991611 -0.6363922 0.879511 2.1148973 0.74534667 -0.3137438 1.975577 3.225605 1.2221385 0.77944624 -0.817344 -2.1880877 1.6884305 1.5851766 -1.5563596 -2.6326778 -2.58519 4.791276 -2.8653271 -0.6176771 1.3646775 4.2369504 0.18995336 2.823285 1.6134598 -1.730876 -0.8879346 -1.696131 -3.5486474 -3.966689 0.19264239 -0.42363948 -0.6607561 -0.017687172 0.9316993 -0.84043896 1.0918167 -1.9555986 -0.35585207 -1.4641236 2.6307833 -1.1999185 2.1706107 -1.8467189 0.23459074 -1.2284689 0.9872333 -2.874682 3.5067928 2.649471 3.7375066 2.7093027 -1.1542869 2.940849 -0.11186504 -2.8314295 -0.25949153 2.5213003 -2.8487396 3.919197 -1.9363074 -2.0544016 -6.4343853 0.27214012 -0.43036753 0.6064587 0.2184625 -1.5551974 0.5951775 -4.001459 -0.66220236 -2.9705858 -1.8972657 -2.5016098 -2.5825527 2.45065 0.3309731 0.31857264 -2.5811245 1.1152848 0.85903263 -1.6911434 -3.366213 -3.3808484 -3.508502 4.45677 -2.7949235 3.283762 1.9372557 1.7067336 3.4142153 1.4404296 -1.6876587 -4.3721676 0.008338608 6.455005 -3.3180742 4.0573993 3.2085962 1.2935684 -0.048309118 3.069346 1.039658 -4.3357697 0.58640957 4.409683 2.15063 -2.2228892 -5.0792403 0.2993004 2.808733 -0.16294736 0.45398483 0.25386876 3.4181087 5.7014093 -4.730243 -0.5508015 0.48120752 -5.995239 1.4933038 7.3145413 -4.3211236 -8.468603 1.0810767 -1.4850332 -1.1255759 1.1862094 0.00034478307 1.5382574 -5.854542 1.106411 -0.32131028 -3.4200227 -1.4183154 2.630149 -1.8410624 6.9897203 1.1663319 0.022194099 -1.8914554 -0.82477105 -3.445091 5.017245 -1.3920889 3.0552087 -3.4033 1.5331746 -2.1646662 -2.7633283 -0.22192514 4.7703614 -0.43400398 -2.2684731 -1.8015611 4.465975 0.24220301 -4.848278 1.74707 -2.5816035 -0.9393398 7.595139 -2.0174508 -1.8011082 -2.7120605 -3.4127872 -2.3767416 0.510741 -0.86553824 -0.7803095 -1.5049663 2.4964647 -6.5572734 1.3922718 1.9462626 0.35315993 2.5169468 0.14957641 -1.2485919 6.04663 2.5927644 -0.048676386 5.849847 2.8886507 4.01975 3.1783347 2.4375932 -1.1675165 2.4563966 -1.0824502 -2.4734607 2.2268841 -9.194993 -4.157354 -2.826668 -4.4216304 1.1573262 5.1484923 -2.8894892 1.9273776 -2.9930892 -0.9304079 5.640479 2.455813 -2.0144002 -1.1003911 1.1274948 -1.7149285 0.03948391 1.6133437 -0.25602162 -0.11148769 -4.1884203 -3.395426 0.44313943 -0.05622524 -1.7135084 3.0645318 -0.57148397 -3.3267188 0.24480882 1.2855045 3.4467804 3.7962189 -1.5994326 -2.4179473 1.154528 2.7116337 -3.5373313 -0.5524603 -4.512432 -2.128365 -0.64311117 -4.0290766 3.5108848 -4.564789 -1.5612125 -3.2619355 0.5533704 0.10178457 3.8579917 0.8952772 -0.0749484 2.2638068 5.168275 7.828579 -3.7360058 2.8571296 2.985933 -1.0248189 -0.08884695 -2.8136344 -4.9468756 -1.6789529 4.448059 1.4544148 -2.304832 3.316883 -1.8661487 1.6237705 -1.9064271 1.9519969 2.184474 2.581412 -2.1182716 1.5714546 -1.6811675 0.9802633 1.2731194 -0.21269746 2.0482857	4-phenylpyrimidine is a biaryl that is pyrimidine substituted at position 4 by a phenyl group. It is a member of pyrimidines and a biaryl.
122391269	-1.8565001 10.650327 4.5898724 -1.557312 2.3962762 -26.292969 1.3633214 1.1977738 13.8848 5.020363 -1.7511773 -8.008718 -13.093979 7.8986745 4.749622 -3.5908706 5.821139 -8.273039 -31.292715 13.888192 -8.339049 -17.767313 -13.2948065 -9.727993 -11.758795 5.2363024 1.5642997 8.46941 0.36913335 -6.784436 2.2723098 -1.7447616 4.5239944 12.452278 22.611532 1.1538959 -7.3626204 15.424164 2.141281 1.9699976 -14.86713 2.1437588 -3.168168 1.3068517 -6.0789533 0.30990145 -2.2300413 8.930994 -1.6942762 26.820114 8.640011 -2.8663476 12.097159 1.6957467 18.278429 -0.1735977 -3.9718695 9.992916 -3.976672 -3.979032 3.166803 -10.729571 1.8379906 9.316416 -6.4672685 -0.16397926 4.322452 5.325533 -1.1169128 -8.797853 1.2111124 6.408134 -11.904993 6.5978513 -0.46460745 -8.553639 -20.259937 16.186344 -1.1729927 4.898884 -12.077676 -10.048077 -5.708769 5.475677 7.106434 -2.7872396 10.7134 5.050976 12.00514 -5.7211227 -1.1159843 0.11347586 -1.1683254 3.1713293 -2.3277266 -7.858938 9.341612 3.1102877 1.5360918 -2.0543172 12.285959 0.25297517 -16.65956 -0.5444835 9.93287 6.6213417 0.017547473 1.5498713 2.679467 6.982688 -9.757761 8.533219 3.8161418 -3.120499 18.352493 -12.553598 -5.157917 6.862937 13.754964 11.876863 14.183096 5.1054497 -17.179016 -4.9497075 6.8458714 -27.123423 20.908854 11.555044 -15.676389 10.664337 2.6654985 1.6259382 -13.357012 19.944098 28.182983 6.1853766 7.8037376 -2.5880122 21.211851 16.138943 -12.057812 0.5325514 5.376354 5.9332767 29.277664 -12.458299 -12.151409 22.592016 -17.814188 4.3402514 13.580839 5.037542 -10.329945 3.9835694 -2.6548388 10.494881 24.936039 13.773784 25.856058 -5.677095 -24.16861 1.5468769 -11.137086 -2.1191955 8.804837 -3.560676 37.370018 10.792245 -12.771522 0.8961688 10.849266 14.594941 9.841681 -4.242172 -3.735084 0.6675081 18.290329 15.056011 -7.6895084 -5.237629 -12.356234 2.6491854 -14.318856 -1.1593318 4.3685102 -2.8067772 4.40369 -10.741278 4.9006634 0.15742305 10.365616 9.522127 2.387637 8.1711645 -0.62617564 9.643664 2.235113 3.5198765 3.752167 2.0845654 -1.3736569 -1.9134319 8.142439 17.779636 6.869757 -3.0240903 -3.8329291 1.7843848 -1.0156099 10.743327 1.0369341 -3.2423396 -9.070774 -7.7868733 -5.1501713 10.012379 -4.6859975 -0.55810493 7.211265 -8.390073 -3.9567816 -2.0352278 -1.449934 12.378482 -9.194535 -12.817262 -13.408072 3.0940912 4.8454227 6.101677 0.41295868 4.6799655 2.0180156 1.7515755 -3.160861 2.8432775 17.278717 -0.20858109 -16.806347 -6.689278 -4.7837925 -3.538495 -0.80495626 -1.2779114 11.400896 2.63815 2.6250384 -8.93802 -3.3487465 -1.4971294 6.001888 3.3722382 -8.415676 7.715009 9.1602 10.250328 1.6339834 -21.804207 -8.765637 3.8260226 -8.793649 -8.730331 3.4756758 -1.6965752 4.6779494 -6.2131686 10.0699 4.1477184 12.356011 -2.552567 -1.4161938 1.7275417 2.391219 1.2723014 19.556854 20.214275 -2.6463737 -10.311694 8.590915 6.7859654 0.89312977 -6.347798 1.785403 -2.1554053 14.265383 -10.866583 -6.715702 -5.052114 15.695932 5.0651016 7.102294 -6.9449854 22.147781 -1.790067 6.3751087 -19.091526 -1.4030869 -5.765039 10.991559 5.9806933	Beta-D-Glcp-(1->3)-beta-D-GlcpA-(1->4)-beta-D-GlcpO[CH2]5NH2 is a beta-D-glucoside that is the 5-aminopentyl glycoside of a trisaccharide consisting of beta-D-glucosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4). It is a beta-D-glucoside and a trisaccharide derivative.
151152	-0.936082 3.707215 0.7751809 -2.137803 -2.256271 -4.856501 -0.98888975 0.92317784 -0.5706412 0.56578994 2.2598364 -3.709114 -1.0020789 0.6337095 -0.42635277 0.24185413 -0.31448436 -0.87083125 -5.858214 2.6273248 -3.0204341 -3.5868857 -1.2445074 -3.0375547 -1.5809212 0.93042016 1.0808958 1.3940284 -1.0895615 -3.0622823 0.26882595 -2.1945112 -0.44701892 2.5088649 2.4221208 3.0450172 -1.3150017 2.7727578 -1.0241194 2.4787364 -2.2367167 0.050201032 -0.8231412 -0.96279216 -2.1423407 1.0222707 0.08120269 2.017353 -1.6456753 3.7349374 2.5476592 1.0301957 0.6980058 1.3741783 2.2040453 0.38925385 1.1473593 2.0249846 -0.415283 -1.4073021 -0.18107499 -3.0574577 2.5089593 3.2308366 -1.7898756 0.59149456 2.6366663 0.69716716 -0.8380576 0.7365612 1.0749619 2.8797798 -1.6980006 0.063039005 -1.7987539 -0.8756114 -2.0839434 1.1691962 0.31649435 1.6536727 -2.5383391 -2.2513971 -0.05684027 1.5751457 1.5676727 -2.720626 0.9735184 2.5125136 3.748365 0.27567506 -0.1171281 -1.9689851 -0.3360511 1.607932 0.9568404 2.5935879 0.19859122 0.41400218 -2.1214957 -0.037254095 2.144964 -0.13314988 -2.7104015 -2.8268073 0.29823607 -1.7416681 -2.8811965 3.0461967 -0.2844997 0.51412314 -0.9901819 -2.255953 -1.5367942 -0.79829395 1.5650388 -1.3212025 -1.4744978 2.1127558 1.415651 2.1961508 0.88559306 1.5324887 -3.439272 -0.77815497 0.33440107 -1.1142935 2.8776112 4.2321243 -1.9461876 0.39860177 1.7310649 1.8302981 -2.8109703 1.7748561 3.9797254 -0.3763533 -0.8741426 -0.10635549 6.2814865 -0.009860188 -2.0167348 -0.05209735 0.32028297 2.3898203 5.017075 -4.733265 -1.3062897 2.2097046 -0.82315135 1.0751116 0.6416282 -0.038197145 -4.095829 0.98678756 1.0850934 1.196196 3.7398865 2.4044595 3.397377 -0.84013087 -2.9820092 0.13241866 -0.62428194 -1.8376149 0.5712613 -0.8295599 5.501346 0.18236591 -1.0896013 1.6567743 0.057088077 2.9558105 1.8209385 -0.98007447 -1.7380972 0.6295977 5.599285 4.499205 -2.4451785 -3.5796754 -0.50143814 -1.7465537 -4.2056007 1.7598696 1.8136892 0.3616528 -0.056634717 -0.16582415 2.1576772 1.317803 2.4642785 3.0205133 1.0399518 -1.1453637 0.50638217 1.472305 1.8564347 1.1381706 -0.17424372 -1.106997 -0.7529355 1.1310506 1.6636769 1.6930144 1.4677349 -0.8608392 -0.14850152 0.0908002 1.5104885 1.2939019 2.4316432 -0.27153376 -0.29311907 0.5185937 0.59580755 1.4162077 -2.5099647 -0.15231735 3.1888957 -1.4910762 -0.88200355 0.98089147 -0.4277667 2.871808 -3.7736976 -0.49127793 -1.8910229 2.5092494 -1.9691234 1.955722 1.022525 1.6831924 -1.5132719 0.08679144 1.2264183 -1.7501179 1.1053394 0.22386682 -2.8907187 -1.5355798 -0.40388048 -0.45490992 0.43890977 -0.3968918 3.4193213 -0.4210388 -1.7513332 -0.8277391 -1.3232689 0.95163023 3.1335745 1.4885117 -0.91572833 2.1604679 0.05141425 -1.4248611 1.5887386 -1.8961941 -0.4072308 1.4992421 0.46931005 -2.605729 0.2016711 -0.4538704 -0.24444634 0.6071797 2.3756793 -0.22621872 2.5909941 -2.7598615 1.1093841 0.19590548 -1.5848516 0.68191373 4.179571 3.5634995 -1.0350981 -2.4537501 -0.2023596 -0.06555182 -1.3450351 0.600742 0.85026145 0.5401461 4.0006948 -1.1335173 -0.7539253 0.6895957 3.0009959 1.0391788 2.9306796 -1.8512453 3.9117677 -3.5118752 -0.9246826 -3.916156 -1.6436759 -0.31072262 2.9308329 1.716853	D-threonic acid is a threonic acid. It is a conjugate acid of a D-threonate. It is an enantiomer of a L-threonic acid.
833	-0.6469448 2.3474982 -1.5922887 -3.436164 0.8018077 -4.316118 -0.6848167 3.0666304 -2.5789733 1.7972211 2.0490878 -5.1933775 0.7640583 -3.2653303 -1.6175311 -3.1551995 -0.943307 -0.8662788 -5.876246 2.3611724 -3.5035884 -3.573103 -1.875457 -5.0784464 -0.91184896 2.6007156 1.7447896 1.5564919 -2.565271 -4.2172823 -0.5122369 -1.6041812 1.0760443 4.2923765 1.9835207 2.6925814 -1.9520559 3.8714464 1.0301756 4.97829 -2.750398 -0.4371734 -1.4430606 -0.8583584 -5.303006 0.39861774 -1.1584191 1.2186197 -2.3862548 3.011044 2.3618789 1.3724946 0.29924357 2.1635485 2.2401533 -0.49351317 1.4291319 -0.103036255 -0.23960394 -2.4123535 -0.22702125 -2.1646016 3.5074046 2.9817708 -2.4107895 2.3310065 2.4014702 1.7797368 -0.9060546 1.3135548 1.664278 2.5555644 -4.235246 0.44183213 -1.9375194 -0.70543486 -1.5671846 0.20746762 0.65169775 3.700206 -4.2735443 -2.9506269 -2.1206884 3.3691404 2.5859642 -2.25652 -0.67208904 2.2834587 2.8522537 -0.17446344 -1.1872349 1.1797771 -0.4929633 2.9725955 -0.7822134 0.063622214 0.49474308 -1.8455747 -1.3456273 1.2797565 2.6622813 1.6853296 -2.1241958 -1.3245338 -0.7405238 -1.0256008 -0.22376624 0.27344579 -0.44237155 2.4458046 -2.062993 -1.0214835 -3.3580422 0.34673432 1.6022154 -1.3531173 2.0523088 2.0635736 0.96058106 3.8862278 1.3812782 -0.06654416 -3.5265148 -0.4747154 0.009154428 -3.0565577 4.3218904 4.041137 -0.58795065 0.97587556 5.3936353 -0.41114306 -2.2624602 2.9625149 3.2663014 -1.1867219 -1.2622662 0.5880909 7.06183 -0.00505057 -0.29946876 -1.085945 0.942713 3.1040292 5.049202 -5.258104 -2.4703174 4.1598816 -3.346496 0.87343204 1.892264 -0.44541854 -1.775215 1.409914 -0.52837336 1.0273014 5.015618 2.6498811 3.223889 -1.446224 -4.293142 -0.60837007 -1.2850254 -3.0394316 2.2094612 -3.3991141 5.652323 2.9382548 -2.6249216 -0.17305773 -1.4933629 2.0916235 1.4648106 0.0841943 0.40217182 -1.448316 6.2207265 3.4938636 -4.7340198 -6.227459 2.925988 -1.8924742 -3.5050673 0.61319894 3.5852244 2.7377214 -1.6634654 -1.047826 2.7545567 2.2479835 4.1605396 3.9443069 0.8370367 -1.7190053 -2.5583944 1.5595903 1.8880501 1.9547204 1.637394 -1.3886746 -4.1566386 -2.007478 0.978205 2.4416978 -0.61466753 -1.9183762 2.235711 1.261631 2.244547 2.2305028 0.44401973 1.2640969 0.44608796 -1.5204167 2.4417443 0.98797905 -3.4028459 -0.17737742 3.0393627 0.13656926 -0.60557425 2.0877125 -3.077534 2.6337469 -6.091276 0.76259416 -2.7591038 0.56669533 -3.4683857 2.833919 -1.0196617 2.4213436 -4.35159 -2.0825315 0.9791457 1.7450348 3.3436987 -0.7197721 0.025366813 -0.65469855 1.5143819 0.9559066 -0.07138188 0.017900348 0.18989165 -2.3822594 0.34833172 -1.4964297 -1.7484517 1.4338359 4.645746 0.6743849 -1.0828766 2.3827763 -1.7758509 1.2765017 3.5935335 -3.7176478 0.6984283 -0.8064459 0.3051957 -3.9627817 -0.45607352 -0.8645616 1.8758657 0.39680237 3.1984677 2.2079694 3.513306 -2.0088475 -2.7240276 0.37129778 2.7929387 1.8781004 2.5728326 -0.38134283 -1.0330169 -0.71752846 -0.11347945 -1.1530162 -2.9503155 -1.4777528 0.3183638 -0.28360376 3.759456 -1.1358033 0.6918905 0.8750657 1.9618336 -1.404764 5.7368526 -2.0008383 1.8369108 -0.76341194 -0.38065058 -4.172195 2.0330145 0.9634571 2.7439277 2.6242235	Citrulline is the parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the N(5)-position. It has a role as a hapten and a Daphnia magna metabolite. It is a conjugate acid of a citrullinate.
53355010	-1.7392489 4.0705867 -4.123692 -1.9393564 -4.3100452 -5.8526845 -6.3208175 0.55541104 0.45858198 3.963781 3.3875062 -7.2159915 1.2612925 7.8574524 1.6332257 -3.4650667 3.9723792 -0.990065 -10.965426 2.9697347 -3.6211872 -10.338062 -4.7431555 -2.4393897 -4.120481 -0.51561916 -0.27683508 9.496473 -1.2089808 -6.132773 0.40484163 -5.2547812 -0.26210946 6.1977167 5.318119 4.7653365 -0.5100635 3.0697167 -0.79449475 1.956005 -0.44296288 1.8200313 4.416122 -5.1981816 -2.1954942 -6.178058 0.74940956 -1.2643435 0.43336746 5.4634233 7.811391 -2.0394988 4.099997 3.894924 0.24913116 1.3173813 -1.2842295 -2.0468512 -1.0831537 -1.1410594 0.8878982 -5.198537 -3.0477471 5.6065807 -1.3654096 1.1291618 5.554569 7.174414 0.04704464 0.7522694 -1.7927976 2.2806025 -5.9808345 -1.4481702 0.17218772 -3.0949845 -4.9819536 9.104099 3.953427 7.2502565 -1.1051726 -0.8043638 2.4687667 6.4038205 1.3133887 -4.865954 2.546619 -3.3006027 10.543155 -4.0394707 -1.4063247 -0.19651899 0.31220204 -0.30501938 -4.0470266 4.573105 2.0565631 4.103124 -3.4356248 -2.5924318 -1.3070354 -7.3570623 -7.3183675 -1.7813975 5.4969378 1.6592947 0.33076286 -5.064484 -2.4027386 2.913125 -4.5263042 -2.310881 -4.2920246 -2.954981 5.0170264 -0.89268094 0.4620735 0.6579728 4.347334 5.222377 2.4417706 -1.0382965 -4.2110724 -2.1380463 5.588977 -8.940291 9.8134985 3.260086 -1.2513733 3.3463469 7.353464 1.5684279 -5.812202 2.2980747 9.143968 3.0615888 1.5561073 1.8280803 5.380044 7.532996 -1.0679207 -0.60952777 -4.9779363 3.0762308 4.8853235 -5.905209 -3.0709565 0.8945204 -4.04918 -3.8491986 0.053403273 -2.8141477 -11.579592 3.1359339 1.4702917 -3.9094937 5.355836 1.9751091 1.6469688 -5.2543273 -2.9778228 3.6219788 -1.0688522 -4.766741 0.99648356 -1.6643561 8.813404 4.68222 -8.554795 -4.349263 -1.2727611 5.226365 3.6353579 0.9173848 -2.292418 -5.1781626 2.956288 5.0283895 -2.4961007 -0.542867 1.0483907 2.0251997 -9.079089 -3.2811835 1.8409384 -0.9890146 -9.727301 5.358295 2.6016712 2.899388 4.386695 2.6036875 0.5297623 -1.4363534 1.0057453 -3.2334256 7.4937 -0.24311584 0.6781546 1.0804013 -1.8541468 -5.2202396 -0.23284727 6.9739957 -1.2910975 2.436103 4.978026 -3.712305 5.005422 3.0298152 0.9194763 3.2868745 2.3210454 -3.928913 2.5828497 1.2263246 -2.678509 0.14947963 -1.4627119 -0.66939545 1.2554333 -6.159043 -3.5879407 1.2376287 -5.7753844 -2.3019252 2.7345903 0.26319548 -0.13890585 -1.125131 2.520334 5.883705 3.6350284 -5.14707 3.248471 0.8182231 1.1595955 -1.2689848 -1.1451513 -5.131734 -4.124948 -0.044298284 -4.1435313 1.7230327 -0.9179169 -5.1059046 1.8120897 -0.20792508 -6.3595223 -4.988051 4.9034324 1.649387 -2.6820326 0.3717609 -1.5256897 1.0632151 3.4200852 0.042699873 1.2921773 -1.2936511 -2.1251683 -3.2106469 -3.8528523 2.2803037 -3.12032 -0.09513177 1.4722323 0.9396348 1.2606744 0.94297206 2.62573 -4.2550187 -0.9185809 6.133325 5.065536 -2.912395 2.4006064 6.560819 1.6317977 -3.2484148 -10.457727 -1.3188744 0.10410863 7.6720676 4.18228 -1.7878982 -4.5330586 2.1176975 4.602775 1.1973931 2.467558 2.8865225 7.839664 -0.6500904 -1.9758129 -8.430793 5.201835 -2.013792 -2.272382 6.333113	Chermesinone B is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by methyl groups at positions 3 and 6a and a 2-methylbutanoyl group at position 9. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as a Penicillium metabolite. It is an azaphilone, an organic heterotricyclic compound, a gamma-lactone and an enone.
15458487	-1.0533959 4.4688125 -1.9024409 -2.172649 0.20636478 -4.8553505 -1.0556266 4.4292936 -0.23325628 1.2356497 3.6086347 -5.281437 0.39676705 3.1334863 0.20503533 -1.9389701 -0.09599756 0.078039974 -8.728362 4.889451 -5.6377697 -3.3037133 -4.9821815 -2.8744524 -3.0301511 1.6930002 -0.93909353 2.758023 -2.1560526 -4.5813622 -0.16824415 -0.35809013 3.326592 2.480122 2.699194 1.2931324 1.896755 2.3700445 1.7202058 1.0697466 -3.5474 0.4467172 -0.38844502 -1.0730164 -5.498556 1.212103 2.6059885 -1.0566489 -1.4134005 0.12482627 3.927248 -0.068463475 1.3750044 2.6170015 2.579276 0.31149548 -0.76053786 -1.7804282 -2.8541713 -2.7367737 -0.6683115 -3.079586 3.9436033 5.058507 -3.2707286 2.5753927 0.88033926 0.08369464 1.1124302 1.8933918 0.118946105 3.026051 -4.1422186 0.11305742 -1.6927438 1.0794154 -3.0553663 1.9701061 1.1898152 4.053313 -1.3751312 -1.5802972 1.3875223 2.0307267 -0.04866381 -1.4428636 3.1431875 1.5829992 4.0213847 -1.5740734 -2.1968982 -2.0433362 0.73534995 0.06355646 -1.356075 1.0322294 2.0527766 -0.51393825 -1.897351 -0.0013974756 2.1020246 1.7932218 -3.1545794 -2.1888864 -0.07675692 -2.2289705 1.0168173 -0.012685195 0.06465574 2.9923532 -1.6397187 -2.8723023 -2.207298 -0.6629631 2.0656145 -0.8458018 2.119424 1.3182127 3.6581542 3.337368 1.3057506 -0.18826783 -7.1962023 0.8279008 1.6408931 -3.0875895 5.649058 5.0716324 0.91397774 0.8295066 4.225888 1.5555418 -4.938296 2.8275478 6.848091 0.63985366 1.6956252 -1.3848131 7.176942 2.0422442 0.93283343 1.3602395 1.4153714 3.5147362 7.301024 -7.1432047 -2.3219826 5.364465 -4.8289227 1.5791061 5.417448 -0.8144593 -7.224215 0.24830823 -1.3742374 2.6251614 5.5726304 4.130891 3.039927 -2.691841 -2.0779698 0.69680387 -4.883424 -2.0740316 0.70056987 -6.58098 9.63667 2.0225828 -2.320304 -0.64016527 -0.6762461 0.8547034 4.639303 -1.3135655 0.3909699 -2.5149016 6.737129 1.5292194 -1.1033462 -2.5833662 1.9713333 -1.8127534 -3.5450246 -1.0463738 5.475775 1.159397 -2.2282696 0.3325086 0.6169561 0.027932681 6.970568 3.4998515 1.8756291 -3.5490048 -1.3658689 1.331891 0.53232604 -0.71293414 -0.38783303 -2.1719089 -1.6167717 -3.4351082 2.5286932 1.5866208 0.41745728 1.9124504 1.7047313 -0.53445184 4.83812 4.183788 2.7703352 2.401962 0.7779669 2.6862302 2.142079 1.7441661 -2.8167286 3.0896702 3.3437474 0.40923727 -0.70350826 -3.9518104 -3.372555 1.3640411 -5.7330174 -0.94751716 -1.4183388 -1.0122008 -1.9132057 -0.05804442 -0.40437615 4.981046 -1.6123924 -0.4761774 -0.31566992 0.37641338 1.5145683 0.23668581 -0.07856253 -0.43174228 0.8658974 -2.4495332 -2.6367955 -0.23367691 2.0796385 -2.2155256 0.18938485 -1.0616783 -3.029997 -0.8466844 3.44005 2.814536 1.9031855 1.5822809 -1.7832907 2.2115505 1.9662719 -5.3057594 -0.6958964 -0.75760335 -1.0486437 -1.9557228 -1.2721807 0.80343556 0.20564094 -1.3395501 1.987845 -0.7305807 1.9264834 -0.7547058 -1.2928417 1.4050348 2.3155487 0.96116316 6.232654 -1.6461097 0.3581912 -1.3853476 -2.3137054 -0.9562043 -0.9012072 -3.4970741 -2.4458826 2.2270103 4.5178556 -4.1447563 0.9622635 -0.5094656 1.1585768 -0.7245908 4.387348 -2.0778632 2.6703558 -3.600197 -0.46831417 -2.5822294 -0.28098726 1.537123 2.0738962 1.7613658	N(pros)-phospho-L-histidine is a histidine derivative in which L-histidine has been phosphorylated on the pros N atom. It is a non-proteinogenic L-alpha-amino acid and a L-histidine derivative.
19006607	1.1598483 1.4056729 0.28811675 -4.832275 -0.78565514 -3.551627 -0.8632747 3.2086418 -2.7119434 1.6889077 2.302822 -5.8856378 -0.05175928 -1.286164 -1.9810256 -3.1638377 -1.5504532 0.95860183 -4.249791 -0.11431343 -4.8008065 -2.7088132 -1.5602638 -7.235361 -1.4805627 3.779395 1.0858194 5.544852 -2.9818866 -3.6507385 -0.198831 -3.9992764 -0.8874974 4.1722217 4.2555504 3.1041112 -2.706413 6.8269267 -2.1829367 5.3388634 -1.3613379 -4.795452 -0.025917586 -1.3973035 -6.5275335 -0.21519408 -0.91490734 1.3940228 -0.30597955 3.6625965 4.3890676 1.407714 3.3937786 4.005286 2.5608413 -3.138505 2.0784135 -1.7155354 -0.31063342 -1.9715866 -1.1231325 -6.205143 1.2439647 6.720367 2.0366678 0.61799073 1.140196 0.1490367 1.7300897 -1.8683699 0.17693847 1.2258933 -4.2053065 1.3992958 -2.5732248 -0.86409235 -1.4033607 2.530731 0.76043516 1.9024761 -3.454355 -1.3596317 -0.90961313 3.5053463 1.6063459 -1.0673078 1.2212106 2.3855343 5.8793755 -2.6182275 -0.26029155 3.7171304 1.9076668 -0.43525115 -0.5778362 0.9086098 0.33405802 0.7027299 1.2664 3.6841908 2.7332025 1.4995892 -2.658413 -0.85497284 -4.804204 2.3515043 -0.31662393 0.19832575 1.4954817 4.6505356 -2.8142765 1.6376601 -5.266147 -0.49801412 0.37772113 -0.7112902 0.91924214 1.6833763 2.642953 5.5583816 6.1428423 2.0085535 -3.4880075 0.19034584 0.43864077 -7.3572693 4.19039 6.2303123 0.70353943 1.9526607 7.540764 -4.423763 -3.1010513 1.7756052 2.5943146 -1.3169016 2.1765301 1.7141199 8.845144 -0.7041502 -4.0640736 0.33862323 -0.47679102 3.8676891 5.672935 -8.849459 -2.5488286 5.043994 -3.8336306 0.6038623 0.7048128 -0.85090244 -5.271158 1.8148701 -1.8812726 0.30990988 2.921588 5.0366282 6.9496503 -0.3543893 -5.726164 1.7646956 -2.5698175 -5.188706 2.9242601 -0.9910755 3.0337288 4.8503423 -2.879996 3.2525973 0.9900475 4.8932743 -0.85664785 1.214353 -1.4304316 -2.1127543 6.2654 3.8405352 -6.701991 -8.623068 2.6121545 0.7284126 -2.3161893 1.5439637 3.9713035 2.227927 -2.2086406 2.0654204 2.3788142 6.60167 2.7270405 7.505915 -1.8334804 -1.1253994 -1.6049393 0.08093713 1.0039399 4.4201646 2.663931 0.28600723 -4.2741613 -0.13755345 2.1279035 3.7979486 -0.056719474 -4.2041793 1.624443 0.6010447 0.9772951 0.93476784 -1.8734883 -1.4486486 0.9655587 -4.617116 0.5783631 -1.1577883 -4.465604 -1.2539893 4.009522 -1.0087676 -1.7039945 2.1220558 -3.3605158 2.486971 -10.121877 0.7241783 -1.4748765 1.0474144 -4.931288 4.013647 0.11783732 1.5817415 -4.305101 -2.8952816 2.107421 -0.05806634 5.992157 -0.46780622 -1.3495312 0.77732086 -0.8138162 -0.3641703 1.5592229 -1.4398562 2.5130053 1.0759947 0.99203366 -0.28986773 -2.7994673 2.4356852 4.1535563 -0.29626706 -1.2417836 1.7968872 -0.00457184 -1.3820989 3.587195 -3.1342864 -3.0934114 -1.8430027 1.6094757 -3.112089 -0.2654597 -1.1979159 2.5427678 1.5513668 0.27000928 -3.1670647 3.9921072 -1.950023 -2.8015385 -2.4256606 1.9898843 2.8105614 1.4804075 4.3638797 0.056977272 -1.0196075 1.8142482 -2.9740856 -4.462851 -0.010444552 -2.0017068 -1.5384142 5.2374473 1.5996901 0.15938583 -0.17772464 3.5469024 2.4301398 6.6246877 2.2919543 3.5453184 -1.7821269 0.067658246 -5.4444094 1.8256567 -0.09937632 2.7638783 3.0499358	Isotridecanoate is a methyl-branched fatty acid anion that is the conjugate base of isotridecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an isotridecanoic acid.
91828304	7.097658 22.092953 5.3294845 -9.233323 7.25311 -26.533285 -3.9437394 17.600153 2.8137095 15.620573 17.887129 -17.183666 0.82860696 7.199209 5.405711 -9.970039 8.850912 2.5116503 -37.45072 14.224153 -20.485403 -19.917755 -18.689148 -22.379492 -17.29382 10.572405 5.1615252 22.878761 -9.902531 -17.237537 -0.2720372 -2.9336584 3.261868 18.419413 23.026804 11.253875 2.3585572 25.453453 -0.3574361 7.1550055 -12.714836 -3.2778008 -5.2980013 -8.9561405 -24.103188 1.132859 6.4560943 1.4775655 -3.2198548 12.776168 23.485563 1.7679029 15.414857 14.259195 19.876394 -8.519418 2.5796432 -1.3254421 -7.2253323 -14.832456 3.9419918 -17.155537 11.252144 22.66669 -2.959489 -0.5062948 5.6772223 1.3926121 8.124787 1.949202 1.9462218 7.135353 -23.46903 11.573646 -1.3839457 3.4860368 -19.58494 12.662006 7.3430357 7.296914 -11.3284235 -10.323251 -0.31905687 13.55947 3.144313 -3.0351174 12.443541 7.4607477 21.76738 -14.278412 -3.2819195 1.4963793 11.75017 3.6286337 -6.46566 -1.4369073 15.256215 -3.1522079 8.203997 5.8018622 12.428657 10.435943 -14.878499 -2.79079 -5.600957 0.20825067 1.702803 -0.34292918 9.932274 26.326675 -19.971378 -1.97352 -17.736757 -3.8738604 13.421379 -2.5007625 -4.3851495 5.0537615 15.689383 18.699524 23.488836 -0.0897876 -25.877298 -1.1218721 13.932627 -30.185669 32.610428 20.948719 -4.906196 25.135496 18.968441 -3.1322873 -20.344124 21.830975 31.065039 -1.397379 9.537742 1.4408278 34.278122 17.999672 -4.233302 -4.656988 4.731925 19.426205 31.979837 -31.09532 -9.538454 30.976515 -28.344736 4.515167 16.660646 0.07212577 -27.840897 5.501878 -9.985376 7.7048855 22.117382 25.34883 32.020054 -13.663404 -20.692074 3.2637568 -24.29839 -13.362026 12.658021 -10.965185 32.1858 17.126192 -18.528786 1.5525479 8.48549 16.051985 12.603972 -5.0007215 0.44559354 -5.855908 31.55234 11.850328 -7.8708096 -9.3951025 2.825923 -2.0008826 -9.660385 -1.2643113 19.86148 4.3825097 -4.187221 -4.519841 4.753487 2.5597951 16.818218 18.203917 3.09926 -5.870587 -4.8640704 9.16132 4.9649506 0.07755673 0.21682341 -1.2398907 -11.533688 -10.51396 14.235642 16.795284 3.737021 -0.66122156 2.805891 -3.9674401 12.362025 13.238372 2.0723844 4.979046 3.822032 -2.2379234 2.8075674 10.762887 -8.54799 5.5370502 17.02759 -3.48526 -5.530344 -2.875206 -11.620086 11.346181 -25.765078 -7.5916963 -9.149568 2.3325748 -1.7573553 1.0443529 1.2280891 13.184088 -9.656795 -8.1643915 -0.25285476 2.3054285 23.49008 -4.765857 -7.1415544 -6.38038 5.149694 -0.67184865 -0.55932844 -5.9526596 12.709101 -0.6771904 1.8370275 -9.646035 -6.318304 3.925754 18.567038 7.842567 4.084323 1.6784803 -1.5038967 5.9554453 9.094179 -23.467573 -9.088533 -6.0023537 -1.851118 -13.460427 -5.796311 -4.6571374 8.8317795 -3.147015 10.1390705 -0.29093552 12.743134 -8.744164 -3.1017492 4.1148534 14.071154 -0.2798357 21.250359 12.216255 -5.8136077 -14.320904 3.2857175 -0.32008815 -2.204415 -4.5224032 -9.140664 -0.4398234 16.0722 -6.9968424 1.469978 -8.373748 13.029308 -2.0868554 18.400585 -3.3736024 17.395756 -6.155369 4.82496 -19.913628 1.361031 8.628934 8.274057 10.0299425	(7Z)-3-oxohexadecenoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z)-3-oxohexadecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (7Z)-3-oxohexadecenoyl-CoA(4-).
135403659	-1.5771534 7.476409 -2.2568784 -1.7859871 -0.2921384 -5.0637727 -5.537087 3.5173154 1.4652817 0.97211534 4.2850347 -7.576258 0.0571308 9.071956 0.9812027 -1.4816227 -1.1519295 -0.5822564 -12.669598 2.609453 -5.9024615 -3.7270055 -4.0320826 -3.45257 -5.31464 0.10097461 -0.9317715 4.3918023 -0.17356372 -3.579427 2.584658 -0.20290194 1.9118056 5.500837 5.6120195 3.8751168 0.23248331 2.258191 1.2777852 -2.5415082 0.08085476 0.33339965 -4.042049 -3.376025 -4.2049885 -0.8908309 3.2585104 0.7768178 1.615094 2.8369544 4.824235 -0.83164054 0.96105623 4.1938434 0.8606936 -1.7250363 2.335969 -2.025302 -3.642547 -3.5355968 -2.3407843 -0.90933156 3.4660735 2.957627 -3.1881819 -0.7144715 1.5223036 3.5483274 -1.9593261 2.1483514 0.14316307 2.2470071 -5.645622 -3.248156 -2.2219021 1.6513783 -4.136656 5.083013 4.7670197 5.3545547 -1.6004791 -3.9695032 2.8095133 3.610501 -1.3069291 -0.47887868 2.8013601 1.395207 4.876244 -4.092574 -3.7864807 -4.8818827 0.21553041 -0.5600213 -0.7669121 3.0005224 -0.19268484 0.34723336 -2.6867466 0.7271614 0.14425814 -2.227536 -4.878756 -1.6533463 4.50637 -2.1983213 1.2871399 2.474166 -0.5945467 2.767814 -3.1427257 -4.444419 -3.9057863 -3.6804707 7.048104 -1.8470899 1.878602 2.774036 4.8519526 4.95421 3.6439893 -0.90015477 -9.663833 -1.3083797 5.633103 -2.6219716 9.915077 3.2004333 -1.1171914 3.003824 4.436907 1.0243243 -8.093319 2.1769547 9.9330435 0.39272016 0.0045898333 -1.5884776 7.3507514 5.9803004 -0.31286994 -3.7305903 -0.3409058 6.908134 5.6841655 -3.6243443 -2.3555331 4.59793 -7.0641847 -0.6412933 4.3169804 0.737911 -13.120839 0.8895344 -1.3038089 -1.3355062 6.6313996 2.4794445 2.107497 -6.718702 0.548123 -0.18193835 -6.450627 -3.6326008 3.2345204 -5.719322 8.555675 2.846787 0.9313089 -0.6970801 -2.2397785 -1.7535 5.570935 -4.6479506 1.322238 -1.5816158 3.6948504 0.83264303 1.153417 -0.3079388 -0.19770457 -2.4760594 -0.3994313 -1.3162835 6.877462 -2.497727 -2.3928936 2.4446454 2.2031147 -1.5764804 8.373926 1.6664755 -1.7167934 -3.2991831 -2.2357135 -0.12574074 -1.0488489 -2.4748359 -0.47593665 -2.4653995 4.164747 -2.6678495 3.2058058 3.4051824 1.6062851 3.536966 1.1094527 -3.26338 6.551606 1.5743477 3.2965984 5.201715 3.0508387 8.100238 3.3271062 5.639501 1.3413875 5.158021 -1.9154031 -1.1502717 0.601174 -12.365454 -3.4100182 -0.021525532 -7.0396194 -2.8295336 2.7746897 -5.160844 0.92874414 -2.8344624 -2.4563482 5.0688705 -0.70882857 -2.076319 1.3370099 0.037287086 1.8980789 0.044447303 3.0677361 -0.31350702 1.6140063 -5.6755724 -2.5768583 -0.8412857 3.0803282 -0.5784804 1.6426636 -0.47350308 -0.6443867 0.56773883 5.052595 1.7978443 3.2494197 3.2634535 -2.1572824 1.6434494 2.013292 -5.5152984 0.5000538 -2.3214152 -1.2808408 -3.0297866 -5.1425147 5.0840755 -3.3826344 1.640709 0.18560417 0.8200069 2.175237 0.6475922 2.1734827 1.6649423 -0.8088511 1.6407648 8.402879 -1.7250748 4.479797 -0.57201374 -0.68509513 -1.514022 -1.6324824 -2.6965418 -0.017761953 4.177412 4.1827836 -3.254625 -1.1793077 0.5504201 1.7909689 -3.5489411 1.7639676 -0.8847335 5.570435 -5.468625 -1.7350287 -4.90231 -1.3763375 1.1205982 -1.2464962 0.44832098	L-erythro-biopterin is a biopterin in which the 1,2-dihydroxypropyl group has (1R,2S)-configuration; naturally occurring form. It is an enantiomer of a D-erythro-biopterin.
5283028	0.9988234 2.5844252 0.0037293434 -4.292947 -0.83108187 -4.6251926 -1.5222883 3.285174 -3.1689034 2.5608797 3.6332107 -4.8381267 1.7306054 -1.5430455 -0.27115628 -2.627422 1.5072502 2.6616132 -6.4071703 1.4505379 -2.1855357 -3.0315437 -0.13013378 -8.492615 -2.1849623 3.8657837 1.7425109 6.6580143 -3.800006 -4.341945 -0.89523697 -2.5516646 0.64133936 4.808673 4.8061395 4.703078 -1.5326501 7.584009 -0.18502347 5.1803246 -1.5120903 -2.9950635 -0.37033284 -1.2558796 -6.1858687 1.1337135 -1.2566217 1.3900259 -1.5278728 3.1951234 4.09403 2.4337914 2.773502 4.1959653 2.2649305 -2.8612118 -0.36862177 0.5447141 1.1442443 -2.406342 0.09928725 -5.4185996 0.64309204 6.9170485 0.64881575 0.74352586 0.7660291 0.50908566 3.1574287 -2.4741185 2.3426623 0.78051025 -3.5657675 2.0602872 -1.7683588 -0.95232046 -2.8540895 3.5602522 2.096765 2.234415 -3.9204223 -2.5240119 -0.13966456 4.862631 1.4896622 -1.3595985 -1.7432065 1.8227448 5.665643 -3.200692 0.7176924 2.9484496 3.9501324 0.97478765 -0.18514517 -0.9824906 0.4441356 -1.5276748 0.5341395 2.8445861 2.867019 1.0107508 -3.9241621 -1.7585236 -4.267481 2.9847822 -0.72823876 0.3628187 2.3293848 4.342972 -2.064785 2.3607924 -5.8544574 -2.3767917 0.5358722 -1.0969087 -1.1581795 4.171157 2.7904353 6.4576435 6.0499105 1.2791784 -1.7652421 -1.110797 2.5137393 -7.936953 4.7027626 6.673353 -1.7313461 3.2864785 5.2392135 -3.9011695 -3.6200767 2.063707 4.597524 -1.3026979 2.1373634 0.7334306 9.795339 1.1434197 -2.6891093 0.91334236 0.570219 3.5938764 6.508638 -10.551312 -4.3360014 6.098192 -4.47915 0.56682414 0.7997954 -1.1865952 -4.9949718 1.7072824 -1.2544148 1.9850072 3.7357461 5.653246 8.992141 -1.4196377 -7.653758 2.1258116 -1.6895642 -3.8822172 3.6530516 -0.81690925 4.867552 6.404765 -3.2380776 3.1861496 1.6733813 4.8456607 0.4520597 1.3397388 -1.4180205 0.03995225 8.461554 3.1530204 -6.1712313 -5.748576 1.9692216 -1.3342023 -4.7193675 1.0100344 4.696 2.9380445 -3.2476342 -0.04810652 2.0350797 4.540499 3.5712168 6.9253597 0.12210481 -1.0420034 -0.35853866 2.2818406 3.713379 3.148921 3.568646 0.39548486 -4.517676 0.43348756 1.9357674 2.826547 -0.21547416 -4.58379 1.8502451 -0.70268476 1.7025936 0.014693141 -1.7411448 1.3846216 3.2168238 -5.7108727 3.5231974 -2.0783951 -4.1403475 -2.9668276 5.5449753 -1.7928754 -1.7430841 5.238471 -4.953471 4.0819316 -9.568083 2.2794354 -3.324302 2.3124404 -3.319567 4.204505 0.7383843 1.6835657 -3.4816983 -2.4444735 -0.2150956 -0.18394008 5.763213 -0.6629648 -4.2799187 -0.94676423 -1.1914344 -1.4338756 0.12263942 -0.69476527 1.3010983 0.5053452 0.49032843 -0.9322073 -3.3317003 3.8214495 5.1758733 -0.10268465 -1.9027417 1.6702731 0.4044326 -2.1653101 5.50665 -4.107449 -3.440559 -3.406549 0.9016594 -4.67615 -1.0834974 -2.1955638 0.8384247 0.8248476 3.1354225 -3.5156574 3.7461095 -3.0010092 -3.5121727 -1.1203141 2.3013935 3.208334 -0.24586083 6.569795 -2.8549547 -1.7424606 1.7238903 -2.7489035 -5.0470114 1.923697 -0.1209532 -1.7404065 3.397061 1.8023535 0.88211715 -0.7601115 4.102744 3.486954 5.376762 -0.44123513 2.848081 -0.6194339 0.9124396 -3.6353028 2.984637 -0.39477232 4.186527 3.5936096	Traumatic acid is a monounsaturated straight-chain dicarboxylic acid with the double bond at C-2; a plant wound-healing hormone. It has a role as a plant hormone.
91849755	-2.0635903 9.764978 5.780763 0.36359084 1.2713976 -25.142185 2.3400419 -0.97888196 15.641001 4.5448327 -1.8791748 -7.103972 -12.080434 10.155642 6.1477695 -2.7250433 6.449723 -9.716505 -30.277178 13.721107 -6.5453324 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.2050831 6.614305 2.370421 -6.76058 2.2157779 -1.1922061 4.4125423 10.64826 21.612854 -0.39330244 -5.8618097 11.708777 2.8381042 -0.13676755 -14.919445 3.7696128 -2.4118617 1.9644971 -3.5888467 1.0260633 -0.81063986 7.9482026 -1.18456 25.397509 8.108898 -3.349309 11.587836 0.17547321 18.086662 0.9401362 -4.9625025 10.897421 -4.1309495 -2.1105664 4.848308 -9.430395 0.48317695 6.732959 -6.5756145 -1.121744 4.0510726 5.620222 -2.3042545 -10.501346 1.3643975 5.9648156 -9.708822 6.0016313 1.5792539 -7.48082 -18.778946 14.542602 -2.4806957 2.27167 -9.036622 -9.181409 -5.766332 2.772937 5.3297067 -1.4109304 12.039173 3.2024045 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096884 2.4569404 -0.7867825 -6.379715 10.572631 4.461856 -0.024191022 -4.386026 10.695211 -0.51425904 -16.574554 -0.29122797 12.221344 5.652648 0.4236824 3.5835023 2.733489 3.9864657 -8.208828 7.665516 6.616148 -3.5655181 17.857899 -11.711646 -5.8087354 5.242925 13.029786 9.221865 12.117587 3.396108 -15.27811 -4.6969213 5.9924464 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.7951472 4.7187843 -12.701146 17.519432 26.729155 5.9754243 7.781163 -3.7089677 16.898214 16.110615 -10.062887 0.96265185 5.6210527 4.1253657 26.930304 -7.1906304 -10.440323 18.550913 -15.252852 3.303131 12.598663 4.562931 -11.5688 4.004005 -0.9239751 8.6198 22.014551 11.481809 22.842836 -5.561387 -20.946596 2.0220385 -9.382183 -0.9644899 7.034372 -2.9003055 34.966324 8.239306 -10.924734 -0.29491085 9.707763 13.290309 9.821802 -3.900061 -3.4079628 2.460656 14.348917 13.402823 -2.9803586 -0.24613519 -13.616086 2.661696 -12.485176 -0.47631437 1.7753136 -5.0790567 5.5634923 -11.128673 3.0854442 -2.3031793 8.164759 6.598734 2.4498444 8.263756 0.9709385 10.112075 1.5765293 1.578974 2.1994357 2.138904 1.7463208 -1.2668688 6.7114873 15.190017 6.910498 -1.4055618 -4.076689 0.34784514 -0.3483615 10.170878 3.3217762 -2.3562272 -10.271431 -4.705947 -6.9560122 9.837888 -2.529979 1.1038871 6.364279 -9.171963 -3.1189177 -3.2493122 0.2429234 11.618442 -4.1640487 -12.765196 -11.955543 2.1107733 6.83987 3.8187392 1.3634405 2.7606924 4.4620795 3.4438949 -3.9811432 0.8201008 14.689735 -0.36644745 -16.004536 -7.360558 -5.672842 -3.7692313 -2.1091952 -1.1593834 11.16553 3.4968178 1.2921618 -8.9001465 -2.4786477 -2.651866 3.6854286 4.1995697 -8.40679 7.1734686 9.670541 11.466148 -0.5014716 -18.401396 -9.218423 4.7924 -9.835398 -7.0151844 3.692604 -0.10233517 2.2739282 -5.3609967 9.6117735 4.870428 10.34072 -1.1075387 0.8502356 1.7847214 0.47953254 0.26128358 18.720427 18.864527 -0.7134428 -8.496692 8.579223 7.490247 2.326954 -4.9503937 1.59944 -0.84839857 11.90812 -10.640168 -7.5221286 -6.212194 14.596338 5.0028586 3.7617488 -6.5184393 21.487717 -1.0365298 5.612374 -16.556736 -2.1216748 -4.9427714 9.609448 4.8768272	Beta-D-Galp-(1->2)-beta-D-Glcp-(1->6)-beta-D-Glcp is a trisaccharide consisting of a beta-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp.
72	-1.701884 1.7832122 -1.5358253 -1.7870302 0.00041286647 -4.680626 -1.5280069 1.9826673 -0.52462083 0.8441084 2.7164657 -3.5299244 0.8013106 3.473126 3.392338 0.44508845 2.466519 0.45614034 -5.0902753 2.8406558 -1.958765 -3.332114 0.6572377 -3.9404325 1.5082586 -0.7101354 -0.054893017 3.6130548 -1.6996309 -1.9347253 -0.5707695 -1.0827214 2.2658792 2.8113387 0.08539413 2.8735967 0.93734443 1.2407886 0.5603573 0.28361946 -1.7949058 1.8153658 0.28757146 -3.039421 -0.050861463 -0.59432214 3.8265057 -1.1460335 -0.17309368 4.0346365 3.4065921 0.27781755 1.2056223 2.0463474 -0.4295538 0.5151041 -3.6521711 -2.0056574 -0.8724839 -0.5414157 -0.7275306 -1.971073 -0.26928264 0.80749893 -1.5670471 0.053830758 0.7449546 0.6519151 -0.9963387 2.389145 2.3792944 0.18729064 -0.79261017 0.38170886 -1.7666315 -2.788798 -3.4989107 3.1080327 3.4364338 3.2803009 0.88959616 -2.7148914 -0.17201002 -0.23679577 0.3338286 -1.4343553 -0.6806616 -0.6508364 3.7402217 -0.860988 -0.57319605 -2.830832 -0.015130475 1.3941445 1.1667218 0.769608 1.0985881 -0.72194666 -3.9042547 -0.4563002 0.09183723 -3.0682216 -3.9084692 -1.2819004 2.3204799 0.16732879 -1.3676202 -1.6967818 0.5255475 -0.64520425 -1.3511353 -1.4353402 -1.4657407 -0.6687128 3.3138096 -2.21804 1.8391055 0.16705367 0.62996745 3.4680164 1.1724496 -0.14709908 -2.7915578 -1.4703684 3.462882 -2.0948691 2.4134748 2.9725888 -1.8144194 0.9134944 1.3913271 1.5399716 -4.6903114 -0.23480155 4.159592 2.906119 -1.53634 -2.048383 3.3644683 3.3087397 -1.7635198 -0.71752536 -0.7852237 1.8072529 5.143381 -4.485547 -1.3780072 0.79317427 -3.1607728 1.431758 3.9165728 -2.1844258 -6.247259 1.5257348 -0.7342812 1.4356097 3.8210251 0.5600445 0.10738817 -3.298411 -1.5888562 -0.43603268 -0.319348 -1.4535872 3.2323399 -2.3916192 6.1564217 1.9561092 -2.233456 -2.3832011 0.10506777 0.2621368 3.4706774 -0.51443905 0.82273716 -0.4577118 2.7763333 1.2908158 -2.271667 1.1467557 3.1345227 -1.8730162 -5.028849 -0.8949322 1.8406723 -0.62053263 -3.1718488 0.9799557 -0.5952298 1.1850685 3.499185 -0.3949329 0.8633216 0.1510177 -4.086874 -0.1295835 3.0916235 -0.7916765 -0.5607632 -1.4017407 -0.7023191 -4.1815886 0.9889739 2.4317908 -1.0574346 -0.27815372 1.1474154 -1.1914524 3.1662526 1.9050618 -0.6718751 3.3707464 0.13914019 -0.8289235 2.862748 -0.1626997 -1.9427129 1.166978 1.2394434 -2.246336 1.0496838 -2.22305 -3.764657 0.11820568 -3.6811285 -0.3747722 1.9308417 0.4392657 0.26025274 -2.0051582 2.0212195 4.5922937 0.08450088 -1.2966423 -1.7848828 0.23301595 -1.2923334 0.4796477 -0.54172915 -1.6767184 0.24058418 -1.8966854 -2.2480352 0.58262646 0.288557 -2.240212 1.4661673 0.14852059 -1.5792966 1.1301628 2.102786 3.402987 0.72776484 0.6353344 -2.0128958 -0.07991037 1.4439892 -3.0934532 0.7046257 -2.374453 -0.56727064 -2.6585016 -2.734658 1.0968285 -3.741219 -0.42965496 0.68571526 0.64476866 0.7106769 1.4580777 1.2381345 -0.52108043 0.47499442 5.5720334 3.9138653 -1.4869325 1.4238949 2.3902762 0.41538233 0.08361822 -3.9875698 -2.4057322 -0.9850726 2.2335486 2.5610821 -3.0528805 1.7073696 -0.16851199 2.7147245 0.48804483 1.4747268 -0.0856106 3.0033844 -0.8577702 0.35115424 -2.6735344 1.9755605 -1.7312104 2.4895215 2.4864721	3,4-dihydroxybenzoic acid is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. It has a role as a human xenobiotic metabolite, a plant metabolite, an antineoplastic agent, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor and an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor. It is a member of catechols and a dihydroxybenzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 3,4-dihydroxybenzoate.
90659862	6.983259 19.610558 6.225448 -6.9013968 5.955865 -24.032824 -3.934691 14.549025 5.230604 13.146528 16.425343 -13.299595 -1.9867591 8.328323 6.3326902 -10.170094 4.8246574 -2.3924034 -31.499176 13.235571 -22.127434 -18.613962 -18.982336 -15.7192135 -17.085068 7.723843 4.238685 17.448458 -7.8771276 -16.070223 -1.8700553 -2.7618217 1.6684228 16.628828 19.047497 7.702711 2.7462473 18.134918 0.3656888 4.963358 -13.825689 0.41002297 -3.427677 -6.8131266 -17.063879 0.7657015 9.368143 -0.93629444 -4.208306 7.5971227 22.403755 -1.8002565 13.315706 10.112575 19.2702 -4.7097306 3.8960047 -1.5393411 -9.699657 -12.027937 5.626099 -11.939879 9.95598 13.200199 -4.5558333 -0.55335605 8.307204 1.8766919 3.6171644 2.2249565 0.52239287 8.639581 -19.69571 6.3542414 -2.6237447 2.143721 -18.994694 5.975502 5.5506744 6.362783 -9.21738 -10.652098 -1.9607319 7.4792676 3.0894377 -3.6885145 12.113239 8.515219 14.903763 -7.2722836 -5.3053255 -1.330263 5.2593884 3.7934463 -7.9107585 1.28084 14.559467 -2.0827918 4.8423934 2.845105 9.713583 8.524755 -9.577127 -1.8544967 -2.0470235 -4.5930486 0.33026147 -1.4996384 6.766524 21.462126 -18.268404 -6.113978 -12.071407 -1.9057288 14.729881 -0.090546995 -2.6638594 -0.13541229 14.116605 11.949468 17.593285 -2.7143965 -24.451624 -0.8733822 11.058387 -21.812054 28.803156 15.852615 -2.5277772 19.86695 12.753389 0.46855414 -17.457462 18.840479 23.39948 1.5406113 6.756333 -0.66601294 26.155792 14.926666 -0.36989433 -6.3607535 3.6043155 17.07495 27.352182 -21.366728 -3.7833052 25.840858 -21.10957 3.1292982 14.294976 1.6377461 -22.719152 1.554816 -5.1221957 4.3487163 17.026005 19.881618 21.142258 -11.165742 -13.798204 2.7791147 -19.618006 -10.94171 8.535065 -13.0181 27.638132 11.735369 -18.1486 -1.0885758 5.8784556 12.296844 11.248244 -6.983155 1.5921767 -6.966236 23.53446 10.511803 1.5133271 -6.6913857 2.0441682 -1.3115193 -7.0715213 -3.103303 11.043118 0.44429344 -4.146359 -2.850211 4.3596416 0.028945088 15.555537 12.998803 2.422082 -3.7957451 -7.712589 4.5705523 2.368804 -4.076057 -2.5220811 -2.7105522 -8.894497 -11.158656 11.4504 17.892609 2.4400077 4.4538865 2.7583945 -2.7964444 14.174887 13.237826 3.221718 2.8559713 -0.2160621 5.064782 -0.28456897 11.992962 -5.0482373 8.24499 12.616443 0.5995837 -1.9689485 -8.820237 -7.9723644 7.083263 -16.882584 -10.730413 -3.221922 -0.23565474 0.72036135 -1.7280657 -0.6572941 14.072613 -5.830814 -6.6658382 2.5708005 1.6517086 17.507103 -4.6230536 -1.3659704 -4.5885515 8.550704 0.11152753 -0.8422333 -7.73202 13.084403 -1.6632011 3.5156822 -6.5071087 -4.0303507 -1.9003874 14.014755 8.125356 6.620289 0.62675214 -2.9789853 8.470782 5.532546 -19.366302 -4.2314167 -3.6619132 -0.22925389 -8.002437 -3.6826842 -3.9655056 6.6896772 -3.2845478 6.706289 4.2277207 11.233401 -6.0950303 0.4436611 6.2928066 14.707246 0.43304765 23.869688 3.2413676 -0.067041874 -13.569966 -0.21661566 2.4651499 2.5683513 -7.576378 -9.269909 1.8940943 14.302085 -8.596302 -0.4884074 -6.8279476 7.53698 -5.2276864 18.028708 0.4790296 14.872257 -8.2754 3.835818 -17.63148 -4.282602 9.655686 6.626077 7.0636816	3-hydroxy-3-(methylthio)propanoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-(methylthio)propanoyl; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-3-(methylthio)propanoyl-CoA.
5388906	-5.708079 7.090394 -4.147892 -3.9148943 1.2511405 -10.160679 -11.665662 5.9993834 -9.919059 8.075861 9.126031 -9.790775 2.2920616 14.406202 9.150557 -2.2061603 5.743267 1.1054993 -18.713137 6.5937376 -9.970505 -1.596516 2.5033777 -13.218521 -0.68678325 0.00859867 -4.4181194 13.822555 -1.97149 -8.7094965 -1.1226609 -1.1837413 4.627912 7.283806 1.1106465 6.528415 4.3697996 5.8655677 -0.31461042 -1.0268697 -4.7417674 2.9708922 2.6949499 -8.642522 -3.4771848 -4.4398513 14.806598 -8.024153 -0.54434466 5.0947337 10.343413 -2.2464595 7.6790605 3.8759542 -3.4999328 -1.2589767 -4.665398 -7.809355 -8.942915 -1.871956 -5.1775255 1.0354155 0.8015801 6.315543 -1.7398958 1.6408948 -2.6619263 -3.2535377 -2.003356 4.457681 -1.5264208 6.35539 -4.6518574 4.6891546 -4.2598 0.43540743 -4.677605 10.13294 12.23988 10.285702 3.6815698 -3.1575208 2.8303874 -0.8769732 -3.131216 -2.1953223 5.432824 -2.843515 13.103056 -1.6135795 -3.0433297 -12.627338 -1.3614925 0.37394023 2.6280077 3.6195033 -2.079156 0.28314698 -6.542864 1.4408194 -5.125206 -5.7343297 -6.017597 -3.933564 3.2533689 3.8437967 0.55133504 -6.4384966 3.1436532 4.0634036 -7.6239305 -8.262196 -11.109526 -7.227697 11.0229025 -6.2587337 5.597685 4.981128 0.9730433 9.611796 3.891823 -2.092453 -9.46069 -1.2894577 13.775814 -13.455795 8.845882 11.452232 -0.5735842 4.264864 10.815027 -1.6315731 -16.418293 2.6688817 11.429355 6.8504276 -4.805024 -9.614593 0.89445513 5.729643 -9.486336 -0.016896129 -0.07710469 7.539283 15.629984 -10.528858 -1.4571211 2.1661634 -13.800196 4.8816648 15.356146 -12.10381 -22.459497 6.5933948 -3.586964 -1.462995 4.1945953 -1.2396299 2.0454662 -13.399546 0.6901423 -1.9589746 -10.01689 -4.837762 7.060011 -4.327908 16.39353 9.344026 -3.0421426 -4.215779 0.7640356 -2.2085524 10.915766 -0.62533045 9.459168 -9.964536 7.841826 -0.954745 -14.096949 -0.25548777 15.0636215 -1.2124721 -7.4645176 -2.6753175 9.30037 0.14193472 -13.016532 6.758266 -5.6078844 -0.06854968 13.975206 -4.7183967 -1.7379065 -4.184999 -6.6314683 -3.8016324 4.42534 -2.6377287 -2.8749104 -0.41520277 6.5618973 -15.80448 5.475529 1.9976277 2.054739 2.1867619 -0.56337136 -3.9157326 10.296799 4.9608765 -3.4909325 15.259377 4.4705205 5.149574 10.142121 5.2977676 -4.6108828 9.680201 -1.19879 -4.056581 6.26025 -18.033167 -10.2839985 -6.2119007 -14.720761 -0.54643 11.199592 -4.2866745 4.429778 -6.0833707 5.4497294 17.80558 4.1127696 -4.052545 -3.837634 2.1177776 -4.857804 1.2678908 3.4149084 -1.4138701 1.3599448 -8.789334 -4.071698 -0.18880035 -2.679412 -0.8951336 6.2750454 0.8353316 -9.9109335 5.5272474 3.8878968 10.697205 12.222396 0.11851209 -9.494664 0.18661176 6.508552 -9.506621 2.1365058 -9.859528 -2.5562713 -1.0330563 -9.8773365 5.787878 -10.609114 -0.056913048 -3.892899 0.62642527 3.4345615 9.928503 3.6197062 -6.0902896 3.2924225 15.800626 22.427313 -9.519352 3.8736732 9.466978 -0.07104993 -4.5751443 -15.201788 -15.538004 -12.674804 11.601192 5.3261237 -4.701143 9.435672 -4.7777267 8.062717 -0.64272964 2.9544356 3.504237 12.750182 -7.282675 3.5009189 -9.363166 2.670315 6.643146 4.145328 4.8244443	Bedaquiline is a quinoline-based antimycobacterial drug used (as its fumarate salt) for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. It has a role as an antitubercular agent and an ATP synthase inhibitor. It is a member of quinolines, a member of naphthalenes, an organobromine compound, an aromatic ether, a tertiary alcohol and a tertiary amino compound. It is a conjugate base of a bedaquiline(2+).
50259	0.092606515 -0.23439115 -1.1494834 -3.1478124 -4.177477 -0.8419378 -2.441615 3.476233 -0.36939657 3.3233466 4.67507 -5.837323 1.9916157 8.619367 1.4288749 -2.1743941 5.649459 0.08823532 -7.5540686 1.6227633 -4.4739065 -2.3644753 -1.2384707 -4.7436414 -2.7810314 -1.3940501 1.2421554 8.419662 -4.596186 -3.375806 0.8277993 -0.7300236 1.6421608 5.5390725 2.1010528 3.8500628 3.2581775 0.19512524 -2.2665575 1.1781571 0.5018236 -0.17776605 0.64197636 -4.732686 -2.554616 -0.74434716 5.6453433 -1.9197694 1.8579469 3.4168475 3.5545232 -1.0177015 2.715261 2.0809207 0.25059536 1.9215232 -0.80702895 -2.983607 -1.5761651 -2.3098006 0.6874392 -3.8059003 1.9818854 4.94673 -0.8670407 -1.1533979 2.2607427 1.4200585 0.48701447 2.1232877 0.07139726 2.087738 -3.8389711 0.9028239 -0.5565047 0.028424583 -2.7878368 3.3944542 5.258629 4.0321445 -0.39548507 0.69006914 2.0826159 3.0381513 0.06670542 -1.4240961 3.2403584 0.1276845 7.3922086 -3.3476124 -2.3978994 -2.0581777 1.6780697 0.16644523 0.37538353 4.5021844 1.785073 3.925446 -1.2141647 2.1773677 -0.75543344 -1.6311376 -1.7569107 0.5032677 0.44100595 -0.21017247 -1.3323357 0.57458025 1.1245555 4.33933 -2.913275 -3.5064943 -4.4455395 -3.510805 0.3063742 -0.7885887 1.1563185 0.66737556 1.6131669 4.700641 0.7917887 -0.21435337 -1.0771236 0.13211802 0.98117846 -4.6617346 5.5080123 4.342801 0.78647906 3.9688704 5.0984488 -1.0893462 -6.449963 0.6709854 3.9936721 0.41248184 0.05187778 2.929163 5.105857 3.841408 -5.039938 -1.6781782 -0.9189232 2.6826372 6.1575885 -8.617788 -2.6956437 2.9112148 -5.378044 0.7789816 1.7187656 -3.5980284 -10.400204 3.427542 -0.6151241 -1.3176372 1.0119632 3.356887 3.072172 -3.4141037 -0.8651102 1.1916873 -5.2014647 -4.5966897 0.46004418 -1.5689892 6.044912 4.835551 -2.3381393 -1.8759058 1.35323 3.678962 1.7804991 -0.43949395 -0.27945188 -3.9205246 4.7343507 5.2849154 -3.4147034 -0.74293226 4.7945046 -1.1520448 -2.113582 0.26062873 2.8086567 -1.3233736 -3.099739 4.051226 -0.12480916 2.118602 3.3582273 2.3023129 -0.10624942 -2.668377 1.2900991 0.85920244 -1.6384013 -3.109097 0.44613633 0.9698268 1.0973986 -2.8465483 1.1284496 1.3112854 -3.434685 2.1219387 0.4020563 -3.307821 3.926632 1.1327833 2.7329082 2.9952648 0.19091916 2.78383 0.83025235 2.1470983 -0.85619825 3.9794412 0.6856367 0.1842627 1.4307342 -5.3349767 -3.953017 -0.5936661 -6.6436067 -1.2933117 2.033 -1.8119763 0.33104128 -1.6125553 2.0888479 5.467292 0.98012114 -2.3524811 0.8906858 -0.44127616 0.6174832 0.9150901 1.6503756 -1.690596 -0.040402256 -0.9614328 -0.6023474 -1.3189824 1.0305365 0.8789895 1.8389068 0.37821776 -3.9367814 0.3735128 2.2228231 6.111556 4.409074 1.1313043 -4.0954475 -1.1598967 1.0736432 -2.354849 0.34528437 -1.2498866 0.06372252 0.27157176 -4.409435 0.9534286 -3.347397 1.1108862 0.915449 0.07533388 1.7321874 2.063158 1.8331919 -3.6841311 -0.61856365 4.0689077 6.2627544 -4.4709044 0.58788073 3.9460742 -0.9473156 -1.6823611 -7.1124635 -1.220691 -6.3688965 3.3893092 4.7297196 -2.126671 -2.0145853 -0.2256133 4.7253537 2.8575206 3.637053 1.3237939 7.1654572 -5.288445 -1.594312 -6.3535533 -0.18490303 4.11214 0.3095725 1.3700858	Piroctone is a cyclic hydroxamic acid that consists of 1-hydroxypyridin-2-one bearing methyl and 2,4,4-trimethylpentyl substtituents at positions 4 and 6 respectively. It has a role as an antiseborrheic. It is a cyclic hydroxamic acid, a pyridone and a hydroxypyridone antifungal drug.
50908449	7.753621 3.626984 -0.9400015 -2.7566283 -8.631136 -0.91893065 -4.0191917 -0.54527676 0.21193227 12.411701 12.245167 -7.3745646 -0.113540426 13.836047 2.9061337 -1.0706316 19.98774 -1.9720771 -10.8082695 4.0384984 -5.165657 -12.113867 -7.432473 -2.451113 -11.661835 1.4998033 0.9482039 21.570164 -2.194197 -6.923344 1.4218662 3.129396 -1.8925024 8.199127 13.517757 1.2145131 0.6018102 5.5665812 -6.3902864 1.6502795 -5.0843654 2.5178683 15.120337 -4.8581624 -3.7519753 -1.3488313 3.688534 -3.0355875 -2.806043 3.66474 7.3802905 -5.221192 7.048637 0.7756331 2.4645445 12.526536 -0.8920851 8.194784 -0.6465013 -1.7992529 9.033372 -9.201833 -3.1319342 16.370089 -3.1773744 -3.8490872 4.816672 4.749271 5.397667 -5.8763423 -6.7670474 2.9747303 -9.723852 -0.5789617 6.437066 -4.1971073 -1.7886589 11.452973 6.106786 4.6698284 -4.429381 -0.4888484 -0.2832371 10.728709 3.3780565 -6.9537873 3.3610225 -5.2431946 14.114685 -5.2139063 5.0168557 -1.7312363 -2.399018 3.6788313 -2.6889975 7.1168704 -0.4459383 4.7065635 -4.9227967 -1.5553256 2.5593574 -11.496898 -6.6882095 1.4321322 4.676716 6.2922697 -10.263055 -8.214252 -2.5906386 12.823232 -10.853569 3.5516722 0.1974105 -3.2224557 4.5356226 -5.212193 -1.8389715 -2.547904 6.613098 10.958116 3.7072709 4.000822 -1.3662392 -3.5485842 9.8138275 -15.139352 10.986247 4.8264813 -4.1138077 12.082967 3.1721961 -2.1639905 -11.925883 1.885558 8.68359 3.7936287 4.775231 5.4177594 12.005919 7.8761373 -9.901765 -1.2511159 1.9399256 7.8433957 2.3055294 -11.298605 -8.532031 6.8560667 -6.5080214 -0.8658975 -7.663723 -4.53153 -9.965447 5.5209737 6.5217648 -2.5825784 1.7442899 6.7021875 10.229086 -5.425287 -4.889604 5.598203 -7.172183 -6.5085764 -14.998629 1.1887593 9.235216 5.5284657 -6.1575217 -4.6050644 0.2778549 7.821054 -0.65095985 1.6393943 -3.0088515 -5.2038293 0.27415466 8.91639 -2.5510602 3.544352 -0.7422986 3.9823687 -7.6348596 -0.457236 7.485548 -0.6537758 -8.40827 2.24154 2.7968135 3.33988 8.682485 7.22567 6.4070873 -8.77141 7.298169 4.0543523 9.263593 -3.0771098 2.8829014 4.9419956 2.9659846 2.1507645 6.6624036 8.175596 2.0534208 4.676997 6.1823974 -2.6085157 4.149481 5.072068 1.6806337 0.9839154 -5.841342 -8.483684 5.1055093 1.2818736 0.6812505 -4.587697 2.9969587 4.6596704 6.997234 -3.3702042 -6.209665 -0.3376144 -3.437944 -8.351485 -3.6971867 2.4541256 -0.1245271 7.6727667 -0.9938245 0.9913345 5.267953 -5.1753063 2.472411 3.4671493 5.1573715 -1.3160391 -2.4759524 -13.191749 -5.2733226 1.4038699 -4.3264804 0.060516983 -8.134638 0.0038149059 -1.9336231 7.592982 -4.8581376 -3.7587874 3.0347345 4.706657 -2.0324962 2.2963252 -1.3013346 8.760381 7.9912157 -4.761817 1.939187 0.10716258 -7.9462247 2.917924 -7.8607383 -2.6284885 -6.491908 -5.262557 4.4174657 -2.1575987 7.0554886 -3.1950932 -1.7867136 -2.8407152 -3.1678503 11.050088 6.899741 -2.38221 -4.5780787 3.4472332 -3.279093 -9.517091 -16.52946 -2.5015328 -3.8874466 1.047658 -0.96888214 -5.8355107 -14.287073 -1.3411648 12.931606 7.2203636 6.725635 -1.3095254 16.00531 3.360003 -5.5401726 -13.712226 2.326242 0.30544546 2.0388982 6.936653	Aglaiabbreviatin E is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetracyclic triterpenoid and a tertiary alcohol.
5282982	0.9185087 1.5177871 0.44028163 -2.9596784 0.30523586 -3.0745432 -0.65653205 3.0125494 -2.526158 1.8041853 2.3716633 -4.5754027 0.8954071 -2.1431746 -1.0531356 -2.3697064 0.6517881 1.4287226 -4.542033 0.6485987 -2.3438826 -3.6653697 0.021894708 -6.361524 -0.55001146 2.8618047 0.9785182 3.919385 -2.8348923 -4.106782 -0.7500069 -2.9482298 0.27983043 3.54662 1.99172 3.6786528 -1.7082735 6.846128 -0.14930537 5.103319 -2.0821803 -2.2519727 0.26864517 -1.1180632 -5.1719546 0.6283186 -0.727406 1.0397898 -0.56618273 3.2271476 3.2405457 1.783305 2.4275446 3.768792 1.8857311 -1.9303637 0.9035488 -1.1771144 0.6660121 -1.2963593 -0.50096864 -4.979713 1.1105845 5.3994203 0.8629749 0.5705206 0.36707756 -0.0848573 2.1826165 -0.295498 1.1910573 0.3745693 -2.9735036 1.9579337 -0.91092956 -0.89267933 -1.9972793 2.1090004 0.9819989 1.2175288 -2.743974 -2.553543 -0.38397834 3.7984114 1.7253926 -1.0396365 -0.11352392 1.8611757 4.5504704 -2.5101569 0.6145644 3.341877 2.3949726 1.2290572 0.07172937 0.047286645 1.225508 -1.1894826 1.3856171 1.7462518 1.9853548 0.85347015 -2.9971862 -1.4389762 -4.139923 1.8229969 -0.48451084 -0.41805732 1.0205908 4.3805966 -1.9645519 1.5655696 -4.7250504 -0.93162715 0.15759319 -0.16856074 0.5487524 2.8455822 1.7103326 4.3360558 4.4967456 1.0408324 -2.766854 -1.6252133 1.3425449 -5.802443 4.1242948 4.7515774 0.048171766 2.8227463 5.110114 -2.4701443 -3.2824883 2.8949883 3.8868222 -0.32530922 1.454253 1.3637612 8.191273 1.1949024 -2.5249555 0.50756574 -0.8192792 3.1936195 5.117815 -7.578341 -2.7270985 4.3474474 -2.8648844 1.5224159 1.087492 -0.031287625 -4.041079 0.9886254 -1.8793986 1.5751859 3.8649273 4.3580785 7.13735 -1.2868012 -6.4888883 1.2045897 -2.244643 -3.586145 2.78397 -1.3029131 4.0682254 4.3675876 -3.4650934 3.0507908 1.8443927 4.188862 1.0475678 1.3538737 -1.0742537 0.1719482 7.1613684 3.6123993 -4.898754 -5.6651206 1.9594169 -0.4188614 -3.774099 1.1952856 4.2386928 2.3010418 -2.9044557 0.575111 1.4249556 3.8497999 2.7115579 5.67643 0.0014716592 -0.5702898 -1.1009945 0.5166832 2.361068 3.4185562 2.2207391 -0.22400193 -4.641475 -0.6136155 1.5157971 2.643542 -0.3663033 -3.1015694 1.0392789 0.69862586 0.5583845 1.6421115 -1.4333977 -0.091231465 2.562233 -4.3440113 2.296625 -0.59805036 -4.142243 -2.8211336 3.9842393 -1.1950302 -1.6075294 4.724873 -3.7525795 3.5357692 -7.986437 1.6765645 -2.098246 1.9160695 -3.5555563 2.0812843 0.9495844 0.9195796 -3.367068 -2.8856335 0.4033142 0.82333684 5.0115848 -0.18577257 -3.2040784 -0.13756797 0.12429114 -0.390374 0.37198088 -0.04419121 1.3686988 -0.79771554 1.2899463 -0.5196144 -2.6794412 2.0346982 4.242418 0.2007538 -1.9103137 0.39929128 0.116875716 -1.4192808 3.9660673 -2.3930678 -2.4786885 -3.0132875 1.2166414 -4.315651 -0.60059905 -1.9161065 1.7559178 0.759583 0.90231276 -3.0084882 3.121136 -2.245613 -2.2276206 -1.0937501 2.8565528 2.8462317 0.48318005 3.7608054 -2.5937638 -1.6765354 1.2203541 -1.6234548 -3.5018444 0.7460381 0.2701562 -1.4045897 3.1132157 1.061472 1.674495 -0.9902524 3.3377934 1.2068805 5.5428514 0.25146514 3.009633 -0.96536005 1.066919 -4.448027 2.6898897 -0.32841232 2.8984907 3.5530663	3-oxodecanoic acid is an oxo fatty acid that is the 3-oxo derivative of decanoic acid. It derives from a decanoic acid. It is a conjugate acid of a 3-oxodecanoate.
10005	-0.36330104 1.0036535 -2.6896217 0.23508634 0.24338043 -1.4939167 -3.393442 -0.57543284 -1.7094144 2.6215765 0.7276535 -2.916151 1.0337319 -2.0224674 -1.0426111 -2.0971859 1.4216964 -1.0148702 -5.538019 1.4308256 1.0101135 0.92542905 -0.70488155 -1.4049556 -0.54311705 0.06448405 -1.0289431 1.6017206 -1.2148494 -3.2704196 -0.29361418 0.6273239 -0.12328896 2.3341835 2.1952126 -1.6353613 -2.0442855 0.45674074 2.135155 -0.4673705 -1.6722714 0.52522963 -1.5967892 -0.42932326 -2.8976848 -1.0552096 -0.31227934 -0.60612005 -1.5061346 0.09544103 1.2955018 0.29813504 0.23797807 0.92333853 -0.6552241 -0.036474474 -0.50317085 -1.2135433 -1.2599815 -2.0591202 0.50185657 -0.93479836 1.0169642 1.1461005 -1.0766597 2.0515547 1.4719715 0.83203906 -1.7873847 1.7330176 1.7644618 1.7501884 -3.6162608 -0.86678225 -2.779416 -0.058525737 -0.74567115 -0.44127357 1.2021232 4.0122013 -0.93643004 -1.1789218 -3.5149918 4.4205527 -0.2673792 -1.2311529 0.5283288 0.10260769 1.6073352 0.7839585 -1.4366953 -1.1136097 -2.1641393 0.8120614 0.030721068 -0.63397187 0.2436018 -2.206106 -0.035657704 1.1785095 2.6326947 0.76421875 -0.6334196 0.24885769 0.3612834 -0.15779243 2.3518736 0.2640107 -1.1513574 1.2660662 -0.87639225 0.8748643 -0.9603107 -0.3612308 2.2572944 -0.8122317 1.6179316 0.72460675 0.04379701 1.521206 0.48487082 -2.2611356 -0.021879781 0.54525775 -0.4251789 -0.7861551 2.2803142 2.1694117 0.9838574 0.8443419 2.2949266 -1.6898082 -0.6002731 1.8809937 0.31075543 -1.8212095 -0.97294766 -0.21357003 1.8524745 0.4277169 0.13598752 -0.69832337 1.8844199 -0.21474847 2.3542705 -1.0942148 -2.8287952 2.903185 -3.1705923 -0.21040808 0.78068155 -0.38953376 1.1086533 0.22562855 0.80251783 0.7136364 0.69495714 1.6496845 0.073749125 0.08628274 -1.0601329 -1.0913811 0.4229321 0.31523544 1.0225676 -2.028081 3.6777434 1.5268415 0.14593868 -1.4875914 -2.3255436 0.9989439 1.8296587 -0.65968496 1.581573 -1.5000215 1.989951 0.24069068 -2.1557417 -2.7990785 0.6754219 -0.44398925 0.17283563 -1.6760204 0.9452608 1.0174938 -1.6089324 -0.83912504 2.1081948 1.1455477 4.403174 1.5265771 -0.827414 -0.22499152 -2.3459346 0.8915204 1.1909014 0.92026484 2.4780562 -0.3842124 -0.24188209 -2.0134444 0.40522277 0.201258 0.27467167 -1.0675414 0.22290692 0.6870239 1.0929896 0.39980125 -0.8802686 2.6773512 0.4719268 -0.75400466 2.2114346 1.6398073 -0.6656686 1.9791042 1.4108841 1.1726612 1.0529617 -2.039814 -0.21243328 -0.068129756 -2.1108418 2.1230524 -1.2933649 -3.0327497 -1.5412974 1.9829673 -0.9847161 1.6131148 -1.9481854 0.90647554 -0.57388693 2.2259407 0.79787904 -0.36988407 0.43710247 -0.9802015 2.0179029 -0.904781 -0.16047528 0.74137455 -1.2708534 -1.0966047 1.6171429 -0.64825743 -0.0662134 1.4485598 0.8731998 -0.6559818 0.9219591 2.2402987 0.7070764 3.0163314 0.81398934 -3.262019 1.0598466 -1.3223867 -0.13447689 -0.6910611 -0.98628473 -1.7859727 1.3818235 -0.5639581 1.2894764 3.1057763 1.4239795 -0.20392112 -2.2897766 -0.13051799 1.1779612 2.9236088 1.1208559 -0.9783398 1.010311 2.0992818 0.15290816 -0.5754811 -1.033032 -3.3567777 -1.8798385 -1.2645918 1.3561735 -0.9143869 0.3204698 -0.84035504 -0.57127935 -0.70047367 1.7815169 -0.66191524 0.8191792 -0.20554861 0.78411 -2.1603417 0.80970687 2.1933656 1.8091435 2.022848	Cyanoguanidine is a guanidine in which one of the amino hydrogens of guanidine itself is substituted by a cyano group. It is used in the manufacture of fertilizers, pharmaceuticals, explosives, oil well drilling muds, and dyestuffs. It has a role as a curing agent, a flame retardant, a fertilizer, an explosive and a nitrification inhibitor. It is a member of guanidines and a nitrile.
135495419	0.11001904 5.201031 -2.1042478 -2.8060644 3.2435246 -4.596466 -6.2888007 2.895722 -4.2524843 2.8593516 5.445251 -5.1357446 0.4442454 8.688354 4.868519 -3.2456205 1.3057739 0.9280813 -7.5372972 2.7152002 -3.2094622 -1.6191654 -0.8811512 -3.3954084 -0.083181456 -0.20650598 -1.8623257 4.3166933 0.098513156 -4.5820584 -0.75043446 -0.6405041 2.1427002 1.9360015 0.8723313 2.6088445 2.0837045 1.8181192 1.3978155 -2.0576487 -1.7639097 1.9338301 1.356504 -2.5475419 -2.3100395 -0.3419893 6.9494085 -2.778887 -0.16164464 1.548212 5.125799 -0.24630149 2.4929442 2.4499655 -2.2345567 -0.57754946 -3.8051388 -3.8779414 -4.3555956 -0.096728146 0.3309403 -0.4182375 -0.014298614 0.36907148 -1.703855 1.3826444 -2.222032 0.4478213 -3.3221018 2.223958 0.22274446 0.006615728 -2.116081 -0.37941027 -1.456332 -0.561347 -3.8360522 5.0697064 4.6756954 4.7318263 3.0767226 -3.0405426 1.2715806 0.5831816 -2.8700528 0.22827727 0.8159623 -2.3221252 5.0499444 -1.5969687 -1.4773489 -6.480699 0.42803642 -0.43047357 1.5077434 1.7905511 -0.73986614 0.42882258 -5.509372 0.52911186 -2.4920208 -4.3273 -3.8038032 -0.7462945 2.3080788 1.1584799 0.91638047 -2.664313 2.1703265 1.1461235 -2.514489 -2.296675 -4.8218017 -3.6592474 5.7720027 -2.0602846 4.0680866 0.9423844 0.7190242 5.6775856 3.220203 -2.0719166 -4.7656484 -0.66226006 7.4722342 -5.997724 5.116498 3.5773666 0.15169337 1.6596242 3.0454834 0.052204125 -6.6396995 0.7745887 6.1580896 3.982723 -2.204089 -5.4843144 0.9209174 4.5267277 -2.1324651 0.33961374 1.2339548 3.3855402 7.63963 -3.2188852 -2.1846926 1.5586514 -5.6238346 0.57350296 8.197499 -4.5903606 -11.055901 1.5913967 -3.1437204 -0.7858169 1.6815633 0.0049366355 0.8840667 -6.9752817 1.4325923 -0.35043156 -3.8547611 -2.4570882 4.9735594 -2.0223553 8.926982 3.6215034 -1.1271907 -2.3513846 0.45605922 -1.8097506 5.7949653 -0.21927345 3.8011634 -1.8522886 3.3056393 -2.0116982 -4.290405 0.9495436 5.7958965 -0.8115864 -3.9568868 -3.4608834 3.5996554 -0.46358097 -7.448939 2.7332973 -2.4909534 -0.867866 8.326664 -1.8659446 -1.7752442 -1.9300481 -4.4043474 -2.5997207 1.274949 -1.2029648 -0.41548944 -1.1767448 3.0745962 -8.27772 1.3586348 2.488694 0.45593786 0.9981337 0.70118874 -3.1019316 7.113087 1.6148212 -1.6090627 7.518394 2.2990263 3.5836525 3.7979333 2.1069584 -1.0019636 3.4068375 -1.2995592 -3.3491063 2.8507633 -9.307295 -4.9462266 -3.3991945 -5.440706 -0.27848837 5.396716 -3.611515 3.3992941 -3.3442867 2.2420127 6.7206817 2.4334347 -1.9858384 -2.2657793 -0.38307464 -2.5017262 0.11953436 1.2473667 -1.6277456 0.7337762 -6.0591784 -4.0276785 0.12010494 -0.84550244 -0.8085841 3.4159675 -0.014105653 -3.0373206 2.2797675 0.6709493 6.2088957 4.866019 -0.8177632 -2.4621463 0.2691397 1.9610443 -2.528827 -0.739528 -7.1681905 -1.003104 -2.3706505 -6.2559 4.03688 -4.4529314 -0.1195777 -2.6692495 1.5827849 0.5300298 4.5357237 2.5949726 -0.76432884 2.553794 7.521593 6.877062 -3.716237 4.158927 5.338896 0.31793308 -0.803732 -3.8467476 -5.961569 -2.284151 5.6954327 2.3445687 -1.5417118 4.470977 -1.7111276 2.3441904 -0.8017747 1.0333265 2.5340245 4.0311556 -2.3074524 2.1029696 -2.636601 0.9378599 1.7108594 0.5122125 1.5669177	Pyocyanine(1+) is an organic cation resulting from the protonation of pyocyanin. It is a member of phenazines and an organic cation. It is a conjugate acid of a pyocyanine.
1147	-0.24871163 -0.14502582 -0.645694 0.1262912 -0.789281 0.46860126 0.24629086 0.24263945 -0.6340554 0.7486121 0.9634117 -1.916962 0.51682866 1.0724819 0.011443488 -1.0377597 -0.678236 -0.291389 -1.0094233 0.86137366 -1.238048 0.050982684 -1.855293 -0.5213368 -0.7338965 0.5598607 -0.7009962 1.2728418 -0.04486916 -2.0658393 -0.020246252 -0.7453805 -0.7586602 1.0702517 2.2565503 -0.6677758 -0.70140374 1.4632204 0.64476544 -0.084592715 -0.41872615 -0.4595105 -0.6381885 -0.15099578 -1.3421465 0.47593778 0.4558934 -0.017827287 -0.42698312 0.81238353 0.9476979 -0.7951101 -0.1359686 0.09742468 0.8748487 -0.4507975 0.5865034 -0.43751648 -0.64334464 -0.5468253 -0.21330506 -0.62876326 1.1731886 1.8309864 -0.65626544 0.6142223 0.14590514 0.21656765 -0.4929332 -0.5823498 0.060889512 0.49748683 -1.6854944 -0.18216024 -0.2758664 0.04456176 -0.74382055 0.014050875 -0.4200303 0.70761055 -0.72100556 0.07125453 -0.9486228 1.8036298 -0.3603027 -0.7727582 0.8543433 0.021502063 1.1453865 0.016773172 -0.47989878 -0.043391496 0.40564686 0.017907865 -0.94365245 0.6015599 0.40673578 -0.4536203 0.3147985 -0.40493873 0.8538969 0.24413912 -0.41698968 0.3942267 -1.0158412 -0.16660003 0.8933044 -0.22752768 -0.32646495 1.4668595 -0.53872514 -0.11840293 -1.5529047 -0.5970563 -0.14817777 0.58487725 0.27819973 -0.20094404 0.6582805 0.8724898 0.5351561 0.34002036 -0.021193609 0.69797885 -0.44236922 -1.4017682 1.8686658 1.0616848 0.7013296 0.88704574 1.3253704 -0.88634604 -0.75728506 0.012457526 -0.6170028 -0.7923559 0.2588598 0.87837875 1.9334569 0.031075284 -0.57842106 0.6986327 0.8433062 -0.017552268 0.9305651 -1.123667 -0.54480517 1.4241558 -0.5825056 0.31845385 -0.8545251 -0.39205155 -1.7363013 -0.12666203 0.49668056 -0.04795572 0.11846097 1.224078 1.2239957 0.12591435 -0.5061108 0.17341532 -0.6827693 -1.0654495 0.08302468 -0.9466001 1.2044154 1.4818534 -0.710595 1.1349463 0.37241843 0.8748169 -0.64192486 0.6907279 0.078951836 -0.49054417 1.1918774 0.44421214 -0.42118245 -1.797405 0.4628955 0.3344847 0.13507247 -0.6712064 0.62236524 -0.025345173 -1.6506795 0.35054854 0.6694796 0.35244316 1.804307 2.0333917 -0.28046948 -0.63878006 0.1265537 0.062903374 -0.18878287 0.30223575 1.0896314 0.20735209 -0.30333674 0.58878905 1.222588 0.9116024 0.20300782 -0.3269107 0.009809904 -0.2804739 0.38617903 0.53361726 -0.13966265 0.0012613381 0.09855226 0.06455347 0.42224303 0.35996562 -0.43327087 0.6899893 0.6475229 0.07665489 -0.1818811 -0.11992193 -0.20993288 -0.0482098 -1.8105364 0.31204027 -1.0619504 -1.0658922 -0.9013071 0.8430263 0.3519448 1.051849 -0.9091918 -1.0242437 1.4448469 0.4658854 0.39468235 -0.32829458 0.010395471 -0.29486936 0.50013524 0.06452179 0.62603295 -0.18483923 -0.78646016 -0.43671003 0.23033997 -0.3844611 -1.1674346 -0.30998364 0.32438755 0.28385025 0.8505843 1.2768553 0.88461065 0.36984894 0.047479123 -1.0110662 -0.51251864 -0.24491936 0.23640375 -0.14519598 -0.67276764 -0.6227243 0.98445666 0.49905097 1.1635675 -0.11095359 1.4011382 -0.50571084 -0.8591652 0.0836404 1.0849802 -0.07241319 0.9305403 -1.0195582 0.434137 0.13628745 -0.15322411 -0.7522988 -0.17398155 -0.52676773 -1.3270924 -0.09968647 1.5027621 0.040264126 -0.42037794 -0.17955564 -0.06771135 0.11217135 1.4847655 0.22436985 0.2853246 -1.6200099 -0.17379756 -1.0648901 -1.3685217 0.7293738 0.44578782 -0.2767517	Trimethylsulfonium is a sulfonium compound in which the substituents on sulfur are three methyl groups. It is found in the midgut gland of the sea hare, Aplysia brasiliana, and exhibits probable ability to inhibit cholinergic responses. It has a role as an animal metabolite.
150911	3.31114 6.6983223 2.0990481 -6.018406 0.5347942 -5.0507092 -4.126587 5.1826015 -4.2487316 3.3594682 5.968403 -6.226127 1.4632553 -3.8371668 -2.288753 -3.9489021 0.41064712 4.3014393 -9.150642 -0.30030185 -5.003654 -3.2891114 1.0935333 -9.834394 -2.7502716 3.858598 0.68036354 6.7648134 -5.839121 -6.453734 0.78267545 -5.398395 -2.701075 5.626812 5.603139 4.6753635 -3.2994375 11.396119 -1.0960784 6.4254646 -3.0174923 -4.49937 -0.9237796 -4.1363006 -8.513384 -0.27049592 -2.0564547 4.2015095 -0.60990566 6.6408024 7.020528 3.6835535 4.6561675 5.1747694 4.410672 -4.7416496 2.796418 -1.4287407 -0.9258684 -2.5203943 -1.5893066 -9.984861 2.2085001 11.22166 3.940628 0.9696612 1.4508609 -2.4937527 5.0081997 0.5904374 -0.10910729 -0.10468523 -6.002985 4.780312 -2.8538299 0.048328035 -3.3095245 5.930564 1.7330906 2.8867993 -5.874032 -1.8921003 0.12850986 6.210799 2.5712283 -0.9610073 3.5970788 5.0893373 11.780108 -5.7010174 2.1622062 4.841406 3.6300812 0.24554972 0.729921 0.40315402 3.334301 -0.99332356 5.649443 4.631762 4.6835556 2.562161 -4.4629874 -1.6200827 -8.361703 3.262002 0.7736167 -0.27330396 0.78179157 8.07595 -3.1886806 1.9855689 -8.106114 -1.4059174 0.75779307 0.9058517 -2.1186526 4.205789 5.2246075 6.2437367 9.1995 2.1400256 -5.5207024 -2.0083878 3.5307777 -12.242352 7.2757244 9.77069 1.9785371 6.7968855 10.049229 -4.457537 -4.7623425 5.4315553 7.6988883 -0.5972127 1.9659636 3.6886497 12.724837 1.6021284 -6.1467104 0.029681742 -1.999427 4.106147 10.65733 -14.465244 -3.3813436 8.852781 -6.8952694 2.5645022 2.798893 1.0889136 -7.223038 2.4154153 -3.947517 2.9978466 7.037101 10.272581 14.265509 -2.2132232 -11.601075 1.6070752 -5.284376 -7.07836 6.710885 -0.45839566 8.13124 7.7497234 -6.602468 6.9319863 5.362172 9.117294 -1.0262284 1.5939442 -2.7004707 -0.23168758 13.055847 6.4314213 -10.160503 -11.398781 1.7283005 0.84988004 -5.8198495 2.362571 6.519554 3.7053156 -2.1072588 2.302881 3.7989237 7.205448 1.7788681 11.980287 -1.1133572 0.05403532 0.21652532 -0.55091333 2.8765168 6.802337 3.2218885 1.6851537 -6.477767 -1.3107855 2.6345139 4.8828545 1.0194421 -4.9702635 0.87686837 1.1569506 0.14945215 3.0003905 -3.6257708 -1.186746 4.850791 -7.48874 0.28134447 0.64363843 -5.919889 -3.1781547 8.980984 -2.2099602 -2.7283216 6.1569495 -5.5789413 5.809852 -16.746477 2.1619344 -4.178194 2.5679939 -5.994566 4.688699 2.1574984 2.6788886 -4.5015683 -6.9248724 2.0496037 1.6842164 11.405161 -0.29775363 -5.2474575 -0.81408876 0.10266107 -0.8461209 3.7311594 -2.4325478 4.115255 1.2935138 1.9981196 -1.1184133 -2.9872234 6.1067348 5.8975964 -0.014673606 -1.6168442 -0.059831157 1.3553803 -3.1911054 6.065594 -6.3002033 -4.7736173 -3.1155648 3.2359087 -5.726921 -0.4919495 -5.159984 5.7766304 0.14028631 -0.5142416 -5.0476446 6.7770777 -3.8162189 -3.092338 -3.1952143 2.3244913 2.7389634 3.273905 10.082032 -4.044309 -4.825245 6.435953 -1.9022388 -4.7179313 -0.4027623 -2.330979 -1.0249345 8.8546715 3.620389 2.4347868 -3.0347576 6.0410576 4.1479874 9.105077 2.4394941 8.550158 -1.751878 3.9473872 -8.102608 3.399688 -0.7579917 3.9189548 5.5566607	1,3-dioctanoylglycerol is a 1,3-diglyceride in which both acyl groups are specified as octanoyl. It has a role as a Brassica napus metabolite and an excipient. It derives from an octanoic acid.
7680	-0.8490671 2.7863233 -0.9564257 -1.9643747 1.2043008 -4.2335033 -3.50756 2.1437318 -3.3094451 2.117803 1.6384254 -2.9638608 0.36364096 0.5685791 0.6913401 -2.5690567 0.8262729 -0.3008948 -3.7247596 1.268204 -2.5155332 -0.41102755 -0.4310095 -3.17469 0.84963655 0.077012956 -0.22863191 2.6438308 -1.0792767 -3.0596223 -1.5354863 -1.4873748 0.9303671 1.1775181 -0.41878566 1.636413 0.36335623 1.2237676 0.54426295 2.0506065 -2.6693666 1.0366203 1.6249188 -1.6450012 -3.6532223 -1.4974366 2.1327965 -0.6006572 -1.2909099 1.625992 2.5752356 0.724223 1.4069535 1.7650084 -1.412214 -0.5944535 -0.3802258 -3.2626405 -2.6089315 -0.41350165 0.1486559 -0.16479927 0.08442482 0.48899436 -1.2711363 2.0633895 -0.5273195 0.30267996 -0.8804121 1.6074003 -0.04514335 2.2764919 -2.3052864 0.13640852 -0.71662563 -0.7860751 -0.9611684 1.5227844 1.2247561 3.9321024 0.9969759 -2.0120063 -0.5935465 1.0541058 -0.24268559 -0.47249615 1.2691865 -0.6072644 1.9694308 -0.13054049 -0.8824007 -1.840495 -0.6259804 0.9724511 -0.27872247 0.19701922 -0.7044274 -0.37974864 -3.6436963 -0.47184524 -0.6642626 -1.0721617 -2.196147 -1.5751164 1.3466259 -0.096778914 1.2586446 -2.2027242 0.8861393 0.8027599 -0.60840017 -2.182801 -3.0808265 -1.0668256 2.648604 -1.7503468 3.783614 0.7913547 0.122308075 2.3162909 0.34600213 -0.60549384 -2.5385783 -0.13115902 2.9332561 -3.2514524 1.7343813 3.1207488 1.8380299 -0.12897904 4.1174793 0.0691187 -2.9248695 2.0661726 1.9305761 0.862519 -1.6381936 -1.8739375 1.6091965 1.4293419 -0.9665547 -0.4636749 -0.075073615 2.162345 5.342888 -3.1763713 -0.647542 1.2346004 -3.5312674 1.1782691 4.6627865 -2.5918715 -4.7923594 0.239362 -0.93421084 -0.0038730865 2.0231867 0.41282827 1.8986952 -3.7027438 -1.9928892 -0.7300294 -1.4505669 -2.1918144 2.0756884 -1.5642827 5.688758 1.6025175 -1.5762134 -1.1943152 -1.1541349 -0.23781618 3.4373085 0.25002027 2.169045 -2.69077 2.762284 0.49079075 -3.7179327 -2.3006308 4.7052317 -0.21141104 -2.6377995 -0.49468648 2.5544233 0.9255414 -3.565668 1.0366368 -0.5474271 0.682488 4.896801 -0.2360843 0.04454917 -1.9725657 -3.4001667 -0.24613939 2.0148234 1.4849225 0.22524548 -0.36411083 -1.5723742 -4.730029 0.23379776 1.5398567 -0.21206017 -0.28677368 1.4051325 -0.095223024 2.7789257 2.3608966 -0.115144804 3.1516652 0.9517276 -0.039542124 2.8634272 0.45449883 -2.8442898 0.33266106 0.6260732 -1.3487115 1.2914641 -3.1138282 -3.1069717 -0.48713994 -4.5043755 1.3041376 2.2430134 -1.4973313 -1.8132142 -0.6094583 0.54918855 3.5388923 -0.49896684 -0.73632866 -0.72837543 1.1207621 0.3855648 -0.86306477 0.8950701 -0.45695654 0.48070675 -0.7467521 -1.6027431 0.5414374 -0.9035347 -2.5713792 1.5228087 0.18229932 -2.0735068 1.3614728 1.8486359 2.332719 -0.24124318 -0.35689926 -1.4553877 1.5370382 2.4316807 -2.1870894 0.18908796 -3.7720332 -0.3862688 -2.314454 -2.2110057 1.0628635 -1.8137406 -0.75626653 -0.8706225 1.3770739 1.0516357 1.7503607 -0.7144867 -0.053927794 1.6262028 3.8714728 3.8895466 -1.9062066 0.855639 2.157922 -0.8181948 -0.74935704 -2.9221878 -3.622175 -2.2370405 1.9069374 1.8274504 -1.2623692 2.9282792 -0.07103588 2.0968912 -1.688318 2.8588333 0.002502568 1.984129 -0.85864234 0.75485134 -2.276139 1.6691834 0.7927015 0.38785422 3.1347203	2-phenylacetamide is a monocarboxylic acid amide that is acetamide substituted by a phenyl group at position 2. It has a role as a mouse metabolite. It derives from a phenylacetic acid.
68081	-0.6082552 3.3036592 -2.174844 -3.2815192 -1.1695449 -4.985362 -6.457938 4.4737277 -1.0514656 3.582472 7.2686357 -6.6316576 -0.39471543 9.047078 5.3653536 -3.6578314 5.0094147 -0.20260568 -11.326261 1.5762417 -2.5113575 -4.916642 -1.9967726 -5.2696915 0.020922842 -1.8528965 -0.9237559 9.197924 -2.830039 -3.8702726 -0.89254874 -0.7464285 3.8033524 1.5177788 2.7579043 3.799318 1.4103404 3.731818 0.849898 -1.9280145 1.1973573 2.8058324 -0.12739569 -7.2115765 1.513751 -1.9028649 6.1175594 -2.9734154 0.83877987 5.2669196 5.995551 -1.671359 4.7832866 5.241719 0.15808539 -0.30950856 -4.657746 -5.639569 -3.8262558 -1.5061841 -0.1008068 -1.5015411 -1.6800755 3.34296 -2.6895845 1.9625113 1.9063616 -0.14728272 2.4880874 2.6296449 2.0490596 -0.2961927 -2.6028159 2.0279546 -2.717431 -1.7798897 -6.3957334 8.899162 5.622972 4.036558 -0.78491366 -3.4178092 0.84661376 0.20045891 0.6196197 -0.014380634 0.30916885 -1.4971343 7.10286 -2.0322049 -2.1280618 -5.270806 1.1379049 0.4992843 1.5235486 0.28550237 1.8749336 -0.054827936 -1.6820258 -0.72301584 -2.102066 -5.819233 -5.595156 -2.9029558 2.0856574 2.5059116 0.94605505 -4.727507 3.4731216 0.17919582 -3.791221 -0.85690594 -5.578418 -0.83269244 5.415681 -4.412877 -0.15503547 0.552291 2.6064854 8.1130705 4.7448144 -0.039637804 -1.3516572 -1.0878236 6.2739897 -8.672332 5.5510726 6.0776362 -2.8980377 3.6074417 4.155837 1.2519252 -6.833206 4.6017966 8.638698 2.9875817 -2.438427 -2.8004994 3.3895526 7.5867386 -3.649286 -2.7997863 -1.5994887 6.60834 8.734803 -8.440025 0.4232731 1.6050924 -7.8220253 -0.4230736 4.8022175 -1.9245526 -11.604518 3.101697 -0.3634921 -0.5520137 4.396012 3.2138965 3.726881 -7.6039567 -3.772857 0.5927908 -2.4505467 -5.841842 7.0410657 -1.9111514 7.0622334 6.0875487 -4.718276 -2.4472675 1.7837806 3.5775242 4.4759235 -1.2237453 -0.21415009 -2.3372157 5.593088 1.9337865 -3.8575864 0.893421 3.8891847 -0.9967892 -7.3863783 -2.2876697 2.8293912 0.480457 -5.2831693 2.8034635 -0.70090985 -0.6842607 5.034561 -0.5082406 0.46424943 0.011625571 -2.972969 -1.9425876 4.3931556 -0.3202317 -2.5857062 -0.13141227 -0.16048416 -5.7810383 0.73976755 4.3394403 -0.552278 0.48114395 -0.59321153 -3.082327 3.7100546 1.3910329 -4.0344133 4.5904627 0.9170525 -1.7272785 4.298498 2.5957315 0.8189193 3.0856395 -1.3982377 -2.0453966 1.6954595 -4.825084 -6.4676 -3.7524972 -6.3101163 1.1763613 6.3992534 -1.4278162 2.047603 -2.617437 2.602689 7.897366 2.4007335 -3.2568421 -2.8080056 -0.78686905 -0.5616723 0.55410856 -1.8096768 -4.0748005 2.1012845 -3.7503693 -3.8799908 -1.7102859 0.4619348 -0.18832538 3.4864657 1.1299552 -4.9931245 2.2483523 1.1941096 3.6915226 4.614972 -1.2466369 -3.6878448 -1.150715 2.7086627 -4.149342 0.52296805 -7.3482504 -0.5921089 -4.753395 -3.486842 4.9334493 -5.71276 1.6882694 -3.0996397 1.1683253 0.8906629 4.490603 2.253979 -3.3168554 0.9528297 7.150493 9.795863 -0.608591 2.2859879 4.5318246 1.9869456 -0.015519135 -9.737698 -3.1584234 -5.533254 5.6026254 3.5832894 -3.0244594 2.2771976 -0.03190045 8.116021 2.5882483 2.446217 2.1460953 7.519793 -1.2256527 2.0447206 -4.191937 0.33775005 0.56063616 0.46061826 4.176794	Isoimperatorin is a member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 5. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor.
440770	-0.42053482 1.1123822 -1.1004437 -0.9741508 0.089660056 -2.0680606 -1.6991816 0.90868866 -0.8985802 0.7765701 0.34718934 -3.3600857 0.6263607 -0.8288653 -2.3638406 -1.8432482 0.4248889 0.7641294 -5.44105 2.0035102 -0.28363124 -0.9766482 -1.8463963 -3.4156733 -1.1322765 1.4129641 -0.26032704 1.1285824 -1.9665964 -3.3992612 0.35243815 -0.5295449 0.6942449 2.8385925 2.7692842 0.43274152 -1.1692224 2.766528 1.0149148 1.235106 -0.865704 -0.8014862 -1.0191377 -0.48856682 -4.271777 0.15738025 -0.5388227 1.0595189 -1.6763918 0.68937695 2.426121 1.1512853 -0.10294972 1.9961433 -0.3579943 -0.53488165 0.87126005 -0.1373951 0.32108572 -2.2268283 -1.7061836 -2.7601266 2.201294 4.25454 -1.2590506 2.0559278 1.3934112 0.30377442 -0.6623325 2.00017 1.4296273 2.164235 -2.7655687 -0.12607569 -3.288531 0.35769016 -1.1355658 0.47846442 0.7279743 3.3926406 -2.1227736 -0.85446054 -0.80284154 4.44403 0.039397478 -2.070776 0.6150621 1.4489472 2.7426593 0.45035264 -0.969313 -1.2479869 -0.858036 1.096348 -0.115007475 0.33532068 0.55494833 -1.4877208 -1.1032987 1.9524624 2.7044122 1.9221458 -0.8320277 -0.73535454 -2.068034 0.5856943 0.545944 1.050608 -1.0696723 1.6579682 -0.6909139 -0.59742457 -2.2121758 -1.3151191 0.6696574 -0.43672734 0.8047771 1.9617571 1.4286761 2.8375258 1.1948923 -0.8657658 -2.069803 -0.12963352 0.5598365 -1.6210837 3.5848625 2.766485 -0.5304098 0.25363636 2.974769 -1.1642097 -1.2494087 1.0282887 2.9284036 -0.9269011 -0.8499913 0.17677754 4.309553 -0.37725466 -0.63251644 0.76668465 2.9325051 1.5719434 3.844967 -3.5538101 -3.3075712 3.0929174 -2.84163 0.632807 0.7966293 -1.2118397 -1.3494216 1.416009 0.5197509 1.7245528 1.7353038 2.8573966 1.2606281 0.7525172 -1.6926103 0.3573487 -0.06717476 -1.0669984 0.64669037 -2.7397366 4.2291646 1.9600574 0.22014275 -0.4572887 -1.4808761 1.7242829 1.8018714 -1.7743807 0.47963625 -1.3622088 5.683054 0.86300194 -4.3657155 -4.4416957 1.7011088 -0.95291114 -1.4259193 -0.84718543 2.9750798 2.3954225 -1.7563399 -0.81869805 2.573973 1.5866646 4.1444235 2.5725863 -0.4922616 -2.208905 -1.2908068 0.77710444 0.18614864 1.8383975 2.5346398 -1.3719399 -1.7099346 -0.42055523 0.8908966 0.10275689 0.5405825 -1.6232226 0.6202201 -0.2688334 1.9312613 0.161187 -0.039573967 2.0858545 0.11809504 -0.66683316 2.281391 1.301902 -2.253003 1.3227977 3.2645123 0.18751444 -0.3386994 1.2279557 -1.5196072 0.8334678 -4.526498 1.1157894 -2.8829777 -0.13914262 -1.9485682 3.1208842 -0.52102286 3.1547146 -2.5977678 -0.9186553 0.17260812 0.975962 1.5235134 0.00703156 -0.96867865 -1.1033273 1.393187 -1.494513 0.3341225 -0.20677726 0.082918346 -1.3699256 0.12886468 -1.5434647 -2.1947663 1.3376234 1.9751186 1.159622 0.9596096 1.8205036 -0.66118944 0.5691967 2.9591606 -4.3277936 0.8800467 -0.64455426 -0.5820099 -1.9557598 -0.7659012 -1.868128 2.052835 -0.50023496 3.73068 1.1439403 2.502215 -2.1514945 -0.9261491 -0.23977618 1.6071372 4.1131363 3.662379 0.46009326 -0.386638 1.630428 -0.65851855 -1.6566212 -3.084955 -2.4499793 -1.9634231 -0.3161297 2.6634445 -0.28110135 0.12769528 -0.47242305 1.6326244 0.23919848 4.1816626 0.22198695 2.8855484 -1.0210208 -0.19532442 -3.5442839 0.25455424 1.2835599 2.8508742 2.1825125	Alpha-amino-gamma-cyanobutanoic acid is an alpha-amino acid that is 2-aminobutanoic acid substituted at position 4 by a cyano group. It is a non-proteinogenic alpha-amino acid and an aliphatic nitrile. It derives from a butyric acid.
44123527	7.422482 19.706976 7.237532 -8.167982 6.3912024 -23.535992 -4.0127354 16.021654 5.546595 13.597007 16.291473 -13.456687 -2.8119378 7.2483034 5.428248 -11.381301 5.0235443 -0.97199124 -30.431652 11.827957 -21.640186 -18.430155 -19.071512 -16.534967 -16.59754 8.156229 4.393488 16.812088 -8.349832 -15.528909 -1.3704478 -3.0737813 2.361709 15.520008 19.020975 7.9673777 3.347348 19.672127 -0.55431837 5.5990744 -14.331791 -1.1057273 -3.2291431 -7.9398575 -17.61654 1.8003513 8.282858 0.3062871 -4.0686445 8.082508 22.016104 -1.2937373 13.831129 10.303249 18.48149 -5.7506485 3.3837335 -2.1788278 -9.303317 -11.9822645 5.5492706 -11.864747 9.253862 12.63122 -2.766513 -1.0931867 7.856162 1.2145022 5.097768 1.4935201 0.6283391 7.7944126 -19.116129 7.210614 -2.5775294 1.4937303 -18.207508 7.6969433 5.7315636 5.4096813 -8.5516 -11.762041 -1.9917105 6.6479187 2.8721862 -1.9553821 12.8888445 9.389624 16.020231 -8.286117 -4.392241 -0.2530763 6.3977084 2.9183495 -7.804112 0.33171502 15.143724 -1.521591 5.4547324 3.9126253 9.845897 8.94548 -11.059619 -1.5969893 -3.5840495 -3.0530834 1.209456 -1.7114573 8.50181 21.510471 -18.675226 -4.495873 -11.826555 -2.5974913 15.843281 -0.1142551 -2.7105637 -0.23260866 13.490814 13.420261 19.840097 -2.5621898 -25.806944 -0.57718813 11.2948265 -23.292984 28.404524 15.93815 -1.906509 20.483015 13.144566 -0.67170626 -17.294832 18.234442 24.633303 2.3926947 8.389559 -0.42106116 27.585478 15.06597 -1.5741345 -5.815458 4.3445706 16.985214 27.436666 -22.775808 -4.976289 26.965504 -22.370388 3.5016358 15.730237 1.584229 -22.524076 1.3549601 -5.7847223 5.4039 18.764652 20.843548 23.436258 -10.280493 -14.527685 2.558346 -20.679903 -11.388097 9.752519 -12.080506 27.263027 11.914582 -18.647161 -0.017522901 7.6328406 12.416815 11.035277 -7.5243635 1.1141545 -7.264584 24.08603 10.607563 0.08744234 -7.092782 1.6138774 -0.9830636 -7.692348 -2.793967 11.523099 0.4945546 -2.423424 -2.6162012 3.6204607 -0.0041089803 14.897988 13.875817 1.7978103 -2.1383815 -8.186764 4.8737273 2.633908 -2.693899 -2.8596961 -1.7157059 -10.106541 -11.235137 11.780891 18.718306 2.9409173 3.2479815 2.6412804 -2.533729 13.042231 13.555431 2.2780566 2.8503556 -0.22651586 2.5092597 -0.9904345 10.281413 -5.430221 7.3971906 13.969542 -0.5355376 -2.5806081 -7.8892198 -9.437173 7.9614654 -17.317066 -10.964083 -3.9097486 0.51138 0.7139878 -2.0090086 -1.8589524 12.843417 -6.2681503 -6.723762 1.540919 1.7456039 19.259703 -4.5123405 -1.958506 -3.9774196 7.8689494 -0.7120425 -1.503984 -7.6165056 13.694371 -0.9551827 3.5613286 -6.0749493 -3.5015888 -0.524033 14.69726 7.4750814 6.0032606 0.048622727 -2.0338812 7.528719 5.4610577 -20.001091 -5.618899 -4.883365 -0.92145896 -9.170947 -2.3302693 -3.488931 7.6875954 -4.076942 6.0322375 3.5016603 10.610753 -6.8279076 -0.8261416 6.7624683 14.953792 -0.21657322 23.146097 6.3921223 -0.5984961 -14.114105 0.62348926 3.3172798 2.071428 -7.309929 -9.133523 -0.50906223 14.8232565 -9.165783 -0.61662215 -7.6747794 8.761803 -4.0579185 17.414734 0.888237 15.23055 -6.2261705 4.667462 -17.641434 -2.9143338 9.078736 7.112818 8.471257	5-hydroxypentanoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 5-hydroxypentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 5-hydroxypentanoyl-CoA.
25201082	2.6664753 4.925728 2.5914848 -4.8722405 -5.415692 -9.609405 -2.124424 3.9202611 -0.95482785 3.3233023 4.7787027 -5.838209 -0.74156576 -0.37182876 -1.8772788 -2.0011084 -1.3982916 0.08566897 -6.576663 4.537537 -9.546853 -7.8103538 -7.0769615 -8.587786 -4.664889 4.272465 3.2639353 5.294828 -2.8134553 -5.4561963 -1.51512 -6.9956827 0.2673672 4.976628 5.85817 2.4242988 0.11941841 4.402918 -2.50745 8.100718 -6.427755 -3.2124834 2.323181 0.78556114 -2.9702053 2.674934 1.3723803 0.8217462 -4.2922697 4.631081 8.318649 -0.36567986 3.7859657 3.9483786 5.34027 0.3694502 3.2931771 1.6831498 -2.89215 -0.019256637 0.26628563 -4.2112617 1.7108614 4.9988785 -1.4311904 1.413252 3.2738936 -0.561239 0.9427898 -1.4879297 2.9165392 4.9921265 -5.2584405 -1.2092705 -4.8024073 -2.4945624 -4.06022 1.9427464 1.3565795 4.054431 -5.8058457 -6.366705 -0.4652334 2.7539797 2.512995 -6.243203 1.7066665 5.73756 5.5204673 1.566788 -0.38437754 -0.93490195 -1.7237694 1.7957082 -2.7466395 5.1029816 0.46279597 -1.4618564 -3.6602094 -0.029527955 5.372178 -1.2996159 -6.542472 -5.085568 -0.28198624 -2.0221305 -3.355422 0.30709016 -1.3237278 4.1969376 -2.4595413 -3.4173274 -2.5309587 1.4892745 7.684796 -3.900352 0.6705121 1.5248307 5.6468883 4.4630265 5.455601 -0.58313054 -6.4004292 -1.6955713 1.2366062 -6.233927 7.844834 9.0985775 -1.800442 0.87840307 6.082315 0.47874513 -8.049695 4.7827864 8.171191 1.6931825 2.3462524 -0.5094915 11.620078 -0.26990336 -2.2264516 -0.39418924 1.6241057 6.1043205 8.480238 -7.6336966 -1.1945081 6.573797 -0.6888045 2.3581073 0.8400177 1.850675 -6.929345 -1.6340028 2.2487385 1.2243277 9.448188 3.883372 5.2970076 -0.3200218 -9.238236 1.7986357 -3.496536 -5.7583857 0.37570083 -6.974622 10.167828 3.1218843 -5.4403653 2.5252757 -0.22532126 5.3231153 2.3685021 -0.34189802 -0.26548445 -1.5721456 6.7215834 8.06712 -3.635781 -8.166278 3.8381383 -0.22408642 -6.657946 2.5085902 2.5525486 -2.0246305 -1.5330403 1.2453063 3.0587919 4.9343944 6.875843 8.323575 0.46647692 -0.8625045 -3.7407753 3.2731893 2.1465843 1.8096279 0.21449134 -1.6205304 -2.8439858 0.10048965 4.121817 5.4310493 0.45186263 -1.6751171 2.056007 1.7191085 2.9693766 4.974907 1.6887852 -1.4765732 -0.3797841 0.4458918 2.3022082 1.4772017 -5.561974 -3.0605137 2.315427 -0.405057 2.3421998 -1.035013 -3.4878087 3.0831206 -9.437894 -2.70852 -1.577971 0.7356844 -4.383344 3.2514882 -0.3135286 3.348923 -1.853495 0.00952138 4.5035634 -2.29698 5.749719 -0.27514145 -1.9250679 0.16031376 2.6512496 -2.110755 -2.7884295 -1.2988245 5.3460965 -2.0231357 -0.55527616 2.6603642 -4.629341 0.8592956 7.2415886 4.270591 0.5339901 5.5951834 -2.0789676 -0.23900317 4.286833 -7.1750197 0.084076576 -0.06909129 1.8621297 -2.6979005 0.186224 -1.7481076 -1.6333692 1.7641933 1.7909591 0.010613013 7.619728 -1.9576718 0.42407638 0.55052316 1.4087249 5.2322865 9.653546 1.4643512 2.1166992 -3.9161463 -4.122263 -0.73854554 -2.6885402 -1.98229 -3.4985037 -1.138758 8.177718 -2.6500556 -2.015913 -0.31253338 4.4808226 1.131181 9.326817 -0.62471855 8.516544 -7.1396093 -1.3552034 -8.126106 -2.1925206 -1.4410686 6.950006 1.833006	3-epi-3-hydroxymugineate(2-) is a doubly-charged tricarboxylic acid anion arising from deprotonation of the carboxy groups and protonation of the amino group of 3-epi-3-hydroxymugineic acid. It is a conjugate base of a 3-epi-3-hydroxymugineic acid.
71464474	0.36177015 -1.0780933 1.5663924 -2.3924818 -0.5206725 -5.2755 0.03241232 1.6008992 -1.8291107 4.084128 3.8537724 -3.1936123 1.0543039 3.2084112 0.2610742 -2.3152678 2.759032 -0.3011926 -8.551459 1.3640593 -3.6688883 -5.4656115 0.64901125 -4.9565496 -3.8312225 1.4519107 1.3221061 9.086896 -2.7289612 -5.5290794 -1.3289845 -3.7637236 -0.78457046 3.7716582 3.6558294 4.704117 0.37200606 6.8443413 0.32077014 6.597872 -2.7298431 -1.5664463 -1.2060493 -2.1809711 -6.382943 0.96699154 3.7474558 -1.2334018 -0.2421803 2.3402858 4.8697715 0.041797332 5.5978622 -0.39892352 5.000369 1.0405158 2.1908584 -0.38575733 -1.4870104 -3.238871 2.4919572 -5.983814 3.3291323 4.840123 -1.1080123 1.086222 3.0300665 0.6025454 3.1126196 -2.4666643 -0.25638163 4.1537642 -5.8308454 3.6950421 -0.27908087 1.2513357 -5.586822 1.2457782 1.8065207 3.6132302 -2.2991316 0.06633644 -1.0086906 3.308655 2.5721486 -2.2835126 2.6217155 3.3697674 4.31301 7.624924e-05 -2.5433183 0.3091724 2.8276606 1.3548454 -2.202786 3.2967596 3.2671123 2.119912 1.5115342 1.4379579 2.3491912 0.3371685 0.5440539 -1.3877321 -5.843918 -0.331125 -3.127921 -1.576529 3.3172457 6.9777327 -5.4400578 -2.2698722 -7.915051 -2.6967404 1.2951357 4.517415 0.3333901 2.4936585 1.5715936 2.3665743 4.432918 -1.3038201 -1.0560175 -1.1501663 -0.8785627 -10.570514 7.287701 8.83322 -0.6936483 6.177648 4.6687646 -3.1969295 -4.559963 2.0194244 2.6073048 1.5670227 0.69374436 1.8782077 9.391783 1.3146898 -6.0638895 -0.20002942 0.57729936 3.372786 8.118147 -8.579425 -0.19447616 4.5148573 -3.7721884 0.90298355 1.329014 -2.4827328 -9.356922 2.5965178 -1.7665204 2.7782228 0.9218223 4.3516045 8.652849 -1.2204287 -4.325801 5.0951376 -2.8777237 -5.7754893 0.34657 -2.1477208 4.5457406 7.200124 -2.1560347 2.7503085 4.784622 7.6053243 0.87463856 4.709265 1.1075273 -1.3082914 10.165602 5.3105764 -5.019108 -4.5846195 5.2325153 -1.1201143 -3.9434223 -2.6796353 2.8625045 -0.010664284 -6.6619673 3.653976 0.48033667 3.632821 7.1019807 7.6142025 1.7644862 -2.2731366 1.3931022 2.0699573 1.8732 2.098946 1.493515 0.7671808 -4.057592 -1.4328562 1.985078 1.0594487 0.30903935 0.556906 1.6944485 -0.70816725 3.5212584 2.2472148 0.22825211 0.26832545 -0.65758634 -0.8106883 -0.34285903 2.180207 -3.1700926 0.7134378 5.3063903 0.6056076 0.44540972 2.6595051 -2.8099148 1.7578636 -7.569021 -2.7801008 -2.4453433 2.9445949 -0.39803517 0.8726712 5.7239113 4.198276 -2.7564926 -3.5006948 3.7036905 1.4296906 5.501528 -1.3430955 -3.7289777 -1.7477255 0.13362177 3.1117144 1.4771217 -2.2827425 2.4199839 0.30458575 -1.0302578 1.2603129 -2.9059699 0.23173094 2.9177816 6.4116955 0.20125706 1.3331546 -1.5327549 -0.17004192 3.0715349 -1.8014295 -0.6288755 -0.6675296 2.7260203 -1.9969141 0.096815825 -3.666984 3.6915936 1.6886997 1.7919061 -1.9617584 4.4730353 -0.7007433 -2.4955306 -0.51058745 4.390292 5.4349504 4.681778 0.9925246 -2.1253471 -0.8626227 -1.3712369 -4.021641 -4.68878 -0.027929034 -4.1165123 -0.14393753 3.0034246 0.3262733 2.0774093 -3.2243156 2.8672633 0.16412675 8.754162 2.6485054 5.677447 -4.532377 0.08505278 -8.65325 -1.8017082 6.1039968 4.4176664 2.8871582	3-hydroxyisovalerylcarnitine is an O-acylcarnitine having 3-hydroxyisovaleryl as the acyl substituent. It has a role as a human metabolite. It derives from a 3-hydroxyisovaleric acid.
25201508	-1.2669464 1.816966 0.558092 -3.1781902 0.6132471 -6.2421927 -2.5075188 2.4719718 -3.7594829 2.3899689 3.8997135 -4.3239255 1.0290586 1.7622237 0.6105106 -1.4149052 -1.9067645 0.75682914 -5.0165653 2.1637855 -6.0304837 -1.7924802 -3.1647751 -6.1494403 0.5649704 2.0756505 -0.06986418 4.042553 -0.84860444 -2.9624498 -1.8231982 -3.286541 1.3375751 3.0883842 1.4148258 2.3603895 -0.4121536 1.5740455 1.6638324 2.448756 -1.8064086 -3.0681624 0.77912474 0.25657648 -2.851227 -0.29106772 4.751607 -1.1879882 -2.527689 2.7308602 6.4414425 -0.16976817 3.0136065 3.6112673 0.704563 -1.8505075 0.35198575 -2.838134 -2.6610496 0.48776987 -1.8791047 -0.5952493 -0.046800394 1.0352646 -2.2169907 2.501819 -0.09103018 -1.4573755 -1.6419212 1.8426999 1.1185834 2.436589 -1.1989642 -0.025512718 -3.1565826 -0.041631535 -2.81835 -0.27711016 2.3541315 2.8271928 -0.99715364 -2.3150153 0.17892945 -0.01082623 -0.039067745 -2.560081 1.2719325 1.8874729 1.1450527 1.1784385 -0.5587489 -1.7307073 -0.74158853 0.69741064 -1.7735407 0.99872005 -0.29391423 -1.3461105 -3.3962843 -0.07135481 -0.21608257 0.4639185 -3.0607977 -2.3488915 0.59173816 -0.23620409 0.06818744 -1.50195 0.11261468 2.7641838 -2.4364557 -4.0392957 -3.1792452 -0.12709521 3.1026294 -1.9632499 2.4989715 0.09037642 3.8708627 2.506842 1.8611059 -1.3383281 -4.1220617 -1.8038468 3.3459494 -3.8115566 4.518939 4.709485 -0.3353574 0.47172672 4.5549655 -0.2812081 -4.89869 1.6990252 2.8936899 2.308781 -0.6013164 -2.9880917 3.4781137 1.5134106 -1.1168548 -0.16993597 2.285862 5.1717725 7.1767697 -3.1422145 0.30579132 3.54945 -3.7842102 1.4142163 3.105687 -1.2015395 -7.3047323 -0.69906116 0.24589801 -0.81781685 2.1745725 0.377244 -0.19028828 -2.4587662 -2.1106253 0.6698378 -2.0147834 -3.2877288 2.062932 -4.91307 5.6915007 2.6110055 -2.6681602 0.52658874 -0.82133186 -0.024119087 3.2969866 -2.432781 3.6327407 -2.9630303 4.7276506 -0.314685 -3.120428 -2.4054365 6.0143595 0.48424974 -2.2549586 -0.6737318 2.3499916 0.021258563 -5.0838265 0.46631986 0.6512119 1.6990632 5.936911 1.6451068 -0.66723484 -2.6671638 -6.6626134 0.38638937 -0.07178961 -0.14448228 1.3058696 -1.2982059 -1.5196831 -5.141608 2.0941455 1.8443127 0.3579647 0.014615502 0.65663385 -1.2040523 3.788717 1.8383472 -3.0475533 3.9216468 0.7934352 2.0663328 3.8173492 1.5692497 -3.6795807 1.1439863 0.65448433 -0.73486984 2.685514 -2.412061 -3.0770216 0.09096755 -6.5819774 0.32458377 2.6806092 -2.8646157 -0.7323954 -0.07103886 1.5401353 5.672396 -0.5282544 -1.5049022 0.9731249 -0.33647016 0.83839035 -0.010035038 1.3971467 1.1917495 3.3489072 -2.8995833 -1.40641 -0.9327224 0.23004423 -2.6600301 1.8781462 0.91533506 -4.5050764 3.4552617 3.1500642 3.8947341 2.9807007 0.9812895 -2.786269 0.41178477 3.7733583 -6.578556 2.0822916 -2.5944564 0.4973399 -1.2487674 -1.9345255 0.010747582 -2.497655 0.6929481 1.9393427 1.5169797 5.324895 1.6540712 0.5936842 -0.7190416 3.0624819 7.5753193 8.3211775 -2.9496078 3.3457594 2.128605 -2.312657 -2.8017008 -3.9660082 -4.948034 -5.4639087 1.6424834 3.0701296 -0.49865097 1.5627707 -0.9846082 3.3556612 -0.38141006 5.4585032 2.631245 3.9732206 -3.9605958 1.7291241 -2.8251283 0.7369168 1.30489 3.837536 0.56550586	S-(4-bromophenyl)-L-cysteine zwitterion is an amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of S-(4-bromophenyl)-L-cysteine; major species at pH 7.3. It is a tautomer of a S-(4-bromophenyl)-L-cysteine.
4564493	0.42172337 1.6415173 -2.1147735 -1.0018226 -1.6166072 -1.2612045 -1.2199743 1.007636 1.3536634 0.42132258 1.8565223 -2.2566118 0.40751868 4.645087 0.5626269 -0.7244081 2.9403415 0.52249706 -4.173274 1.5038073 0.5656141 -3.3325505 -2.1394491 -0.4357847 -0.7107072 -1.3268651 -0.0691202 3.3568943 0.0072115064 -0.97036785 0.9549942 -0.46875387 1.1382153 1.8645234 1.7455171 1.8906229 0.016093686 0.88741344 -0.6313443 -1.0790644 -0.6731374 0.7097421 1.1592882 -2.0460815 0.13626514 -1.2685614 1.8929482 -1.503185 0.2068152 1.4259719 2.446994 -0.63821185 0.90430194 1.7579557 -0.75661695 1.1368201 -1.1989288 -1.1316216 -0.6305565 -0.28777108 0.37629282 -1.3308939 -1.6089687 1.3639022 -0.60543734 0.31870782 1.3012738 2.5898614 -0.9419563 1.2738389 0.66672444 -0.6257785 -0.43042347 -0.65169954 0.41878223 -1.3148527 -1.8421605 3.7575994 2.8684363 2.5590878 -0.5812677 -1.2456176 1.1764402 1.6100994 -0.14919226 -1.1530758 0.8973734 -2.0951803 3.7643564 -2.4906933 -0.9433274 -0.4491958 -0.55798423 -0.49363586 -1.7966206 1.4566157 0.71882564 1.1589168 -0.77582633 0.15787041 0.5055179 -3.930398 -3.2798054 -1.2613128 2.4143355 0.812263 -0.46472478 -1.0807511 0.28904355 -0.27547258 -1.550488 0.0041671097 -0.46769428 -0.91551554 2.8337326 -1.1497526 -0.5213462 -1.0023911 1.5081992 2.4001174 0.81090903 0.3557715 -1.4940388 -0.6012606 1.8311875 -3.118313 2.434142 0.94590104 -0.73809963 2.1048417 1.2154713 0.8197171 -2.6381574 -0.3646087 4.4469714 1.6122265 1.3976948 0.39087734 2.086647 4.0058656 -0.7392017 -0.6076052 -1.2762764 1.6417434 1.637799 -1.8430257 -1.3701988 0.5559845 -2.4067972 -1.1309271 0.86839896 -0.7925616 -5.182326 0.81255984 -0.26084933 -0.6153121 2.2763464 0.4082685 -0.7823258 -2.1755185 -0.7944942 1.3308305 -0.7637526 -1.4535483 0.82373977 -0.79003316 3.472313 1.5057545 -0.82684344 -2.1831386 -0.6508126 1.340472 2.0591886 -0.7496719 -1.4043053 -0.5828435 1.0720916 1.3707259 -0.5103337 1.9320465 0.12301181 -0.14852178 -3.5134907 -1.1557664 0.046589836 -0.48629567 -1.6370556 1.7726567 0.42260405 0.03758505 1.2993155 0.91273797 0.6629117 -0.084833324 -1.4319239 -0.5746035 1.8961523 -1.066747 -0.025654476 0.06270569 -0.09963505 -2.4181383 0.36321086 2.0230334 0.26603416 0.88821983 0.38636464 -1.190537 1.7652059 0.8083924 0.97708577 1.8623797 0.4192981 -0.83547175 0.93291146 0.18605292 0.23958133 0.55081046 -1.0158812 -0.050753243 0.5636503 -2.135362 -0.9556036 -0.025601506 -1.0411543 -1.4330708 2.2127423 -1.0029998 0.7188802 -2.102204 1.331847 1.2755418 1.9060012 -0.87782514 -0.0019499534 0.049654305 -1.1033952 0.0686606 0.082449086 -1.7989658 -0.8418977 -2.7558343 -3.1984007 0.5866342 0.5260658 -1.739313 1.2490469 0.60279894 -1.0518485 -0.92338324 1.3471674 1.7255152 0.43754286 0.5340997 -0.9278289 0.08790693 1.4638624 -1.5207877 0.5294888 -1.2580906 -0.81737673 -2.2993822 -1.4640827 0.99625427 -2.34544 0.12142989 0.34531263 0.6391213 0.077072054 0.90767324 1.1477176 -0.5354396 0.013879888 3.2242742 1.7289453 -1.1725316 0.9064261 1.8034949 -0.22778898 -1.1328728 -4.459294 -1.5081019 -1.8447944 2.261937 1.6735891 -2.1597464 -0.88183403 0.34055 2.6563387 0.5355876 -0.092848584 0.41645828 3.0383537 -0.13055734 0.19266252 -3.7127495 1.3692172 -0.61770296 -0.017892733 2.3432715	4-hydroxy-5-methyl-3-furanone is a member of the class of furans that is 5-methyl-2,3-dihydrofuran with a hydroxy group at position 4 and a keto group at position 3. It has a role as a metabolite. It is a member of furans, an enol and a cyclic ketone. It derives from a 5-methyl-2,3-dihydrofuran.
92222	-1.5660477 1.9715744 -1.4325069 -3.128664 0.57307506 -5.3941026 -1.5031972 2.216723 -1.8569906 0.7148901 4.075619 -5.815051 1.2768317 3.7057612 2.1057162 -0.24872188 1.0863671 0.2662719 -7.408416 3.3869174 -3.7772202 -4.1538515 -0.49970007 -4.4989157 0.9401362 0.46640474 0.14153022 3.4291515 -2.4576414 -2.3644886 -0.31834808 -1.3757648 2.697555 2.4844887 0.40626484 2.5892296 0.018742625 1.8952665 1.008776 1.6325032 -2.154076 0.47303778 -0.011402056 -2.9762144 -2.0242243 -0.5812135 3.1329386 -0.68269145 -0.621181 4.7423306 3.2133422 1.2708116 0.3045687 2.4031045 -0.0514739 0.93574923 -2.648528 -1.3130755 -1.0977968 -1.3296276 -2.401067 -2.4965277 1.2611933 2.6710148 -2.1128283 1.0141922 1.3455247 1.0594305 -1.1477907 2.9546533 2.0676322 1.2574922 -1.6467913 0.4314512 -2.1930609 -2.1319423 -2.601592 3.625287 2.748881 4.4456205 -0.9527942 -2.5376754 -0.048867375 0.5769514 1.3825889 -1.6677794 0.11592546 0.39133954 4.6157346 -1.1873082 -0.5387494 -2.7203836 -0.868324 1.1024748 0.57871497 1.2893523 0.78409374 -0.048692398 -4.65836 0.20026153 1.868547 -1.786685 -4.1191387 -2.2722821 2.1459339 -0.41631323 -0.5898136 -1.0217749 0.4826617 -0.84739757 -2.1846917 -2.5486877 -2.7271557 -0.3028019 2.8099241 -2.2763996 2.6826239 0.28753668 1.6122247 3.923165 0.9510788 0.30073786 -4.776919 -0.9728665 3.6593013 -3.1308753 3.0511897 4.9438014 -1.5815412 -0.386425 3.5167935 1.2431327 -4.459337 0.2874124 5.5084815 2.301533 -1.9342042 -1.7667764 5.2723055 1.517795 -1.688632 -0.1932584 0.20370716 3.1905599 7.226763 -5.980513 -1.8084897 1.5918487 -3.917705 1.6573855 4.816373 -2.2466493 -7.363028 1.5576456 -1.8280935 2.5043821 4.8552275 2.1335394 0.36634827 -3.1443717 -2.4816813 0.20375308 -0.75821745 -3.1533797 3.3989382 -3.3979988 8.336292 2.3233757 -1.0950828 -2.127147 -0.9261758 1.7000906 3.6372206 -0.88505554 0.4668533 -1.2978716 5.9604955 1.2139106 -4.576888 -1.7820883 4.0979757 -2.4093814 -6.206543 -1.206913 4.057713 0.796983 -3.2348225 0.61899525 0.6065466 1.7286502 4.712955 1.4718392 1.550742 -2.1797597 -3.8733654 1.0451423 1.7071433 0.13934872 -0.014772035 -2.289184 -1.6324478 -4.6457677 1.2383022 1.2066714 -0.45021707 -0.7869883 0.857943 -0.7664076 3.8126073 1.8505169 0.0035452545 3.2800572 0.08787226 0.036112994 2.4407644 0.6214727 -3.228153 1.7237673 1.7824868 -1.9588614 0.13371119 -2.680343 -3.5901017 1.1241456 -6.01916 -0.20567784 1.1020956 -0.4791015 -1.8309239 -0.69996893 1.7264678 5.600589 -0.6598191 -2.0276804 -1.4157205 0.73742044 -0.15758403 0.30969095 0.0003773719 -1.4554766 0.63849825 -2.0293944 -1.4017373 0.24991226 1.1211513 -2.5474167 0.004886767 -1.0054435 -2.0700963 1.461037 2.1365278 4.1806874 -0.20532611 1.6670331 -2.8084943 0.13147667 2.5801995 -4.610219 0.8365826 -1.6186563 -0.17746852 -3.8206458 -2.2705812 1.2597878 -2.5128846 0.0050308406 2.1597164 0.90617603 2.0066998 1.2068557 0.20942995 -0.6199559 0.46604136 5.506506 5.4512086 -1.7948685 1.469233 2.3717349 0.089848004 -0.7727765 -5.0458612 -3.94956 -1.9475632 3.1291094 4.883987 -3.314058 2.3044577 0.50039554 4.1574383 0.28937507 3.4646685 -0.7573176 3.638306 -1.6804229 -0.15799914 -3.2885137 1.8692378 -0.9938068 2.2212248 2.1696548	D-dopa is the D-enantiomer of dopa. It is a dopa and a D-tyrosine derivative. It is an enantiomer of a L-dopa. It is a tautomer of a D-dopa zwitterion.
10140464	-2.1334999 6.3500304 -0.58072513 -3.6874866 1.484561 -6.2208996 -9.069522 3.623492 -6.668874 5.191056 9.024095 -4.795079 2.0219898 10.383244 3.4473097 -1.4529183 7.16214 -0.18005352 -13.311482 5.816194 -11.312612 -0.41325587 2.5681279 -11.961697 -4.262463 -2.2765238 -0.65830487 12.601649 -3.4476218 -3.193592 -2.792299 1.8445557 6.0217576 6.3798785 -2.0758781 5.7191963 8.861067 2.6235566 -2.130044 -0.27260342 -5.15248 2.5061016 2.278948 -8.30207 -4.891548 -7.064341 12.385722 -6.7147994 -0.7874249 2.6011698 10.81345 3.4397123 6.9993353 1.4557879 -2.0160728 2.171627 -3.0084634 -8.347461 -7.3258533 -2.117088 0.98722416 -0.91679335 -0.65606654 3.7298415 1.9026951 2.3033388 0.5907905 -2.9786682 2.4077606 5.1105337 -2.4583507 6.6072564 -3.3745062 6.2322593 -4.0643253 -1.5508132 -4.9155836 7.574834 9.172539 4.760367 5.5469894 -2.611515 2.4298522 -1.7967789 -1.184596 -4.2346416 4.2972903 -0.93901384 14.129977 -1.4126983 -4.0539203 -13.4419155 2.3139899 1.8965561 2.0751028 1.7930235 4.0341325 -0.2933146 -5.5860825 3.8193765 -0.20381734 -1.4566107 -2.3291814 -3.1984825 1.2350672 4.403776 0.28984183 -3.4188278 3.324839 8.018675 -6.1115766 -7.281966 -7.622523 -4.448831 2.6721835 -3.715674 1.2354589 0.71693295 1.2803026 4.6490655 3.0072064 -4.1748724 -7.349038 -3.5339558 8.559804 -12.08571 7.931632 9.769616 2.0914452 4.950906 8.088696 -3.7388148 -10.794931 4.3912325 6.819649 7.4194555 -4.067937 -5.4738293 0.980139 3.6330626 -5.7975683 1.7625654 2.6858206 7.673229 16.809507 -15.1346245 -3.0272107 4.792256 -9.946144 4.645985 11.360032 -10.17647 -13.036545 5.320601 -3.5238638 1.1118509 3.3687587 3.8998861 3.1919212 -8.410077 0.65021014 -1.2171608 -6.875212 -3.3507578 3.6832623 -2.21839 15.228048 5.4513545 -5.429571 -5.7031965 1.3546798 0.07518025 9.603317 -2.4678605 8.462312 -10.638772 9.644887 -1.4946172 -10.074407 1.7694781 12.69185 0.35101125 -5.678768 -2.994396 7.272601 1.5702695 -10.484098 4.4437103 -1.5519791 1.0132174 11.448798 -2.2980034 0.38150007 -6.6775365 -3.590377 -2.6813762 3.4198184 -1.7698832 -1.841755 2.308339 0.21043827 -10.567067 2.8438406 2.803708 -0.2750777 2.031209 -3.714056 -3.7329638 7.783163 4.311194 -3.965015 9.867564 2.3370101 3.9786205 8.070859 4.584223 -7.142991 7.4681935 0.07713405 -2.5797698 7.689842 -13.471385 -9.88966 -6.0197067 -12.143544 -0.70191395 8.620466 -1.7841018 3.3058174 -3.7852197 4.863992 17.389074 4.2807245 -4.7110634 -4.0405293 1.2965392 -2.7664657 2.2788289 1.9054673 -1.1809043 1.8863347 -3.7433774 -1.1208364 1.9316977 -0.91351706 -2.0248125 6.877662 0.1880089 -8.961591 3.9831367 -0.031112216 11.817325 11.033509 -2.5324798 -10.349019 0.7720258 4.03872 -9.417412 1.7891301 -6.0480504 -3.5397356 0.2895199 -7.9842286 0.599079 -7.652507 -4.788655 -2.8559256 1.2045865 1.5616722 4.8191257 4.311132 -4.0386143 3.256299 10.261464 19.44854 -6.6927605 1.8901246 6.7555056 0.21569729 -1.1495016 -12.345387 -11.357561 -15.044493 8.56987 6.588802 -2.3362186 3.5485005 -5.8807325 6.1236777 2.4818099 4.6841803 5.0920873 12.943407 -4.3071237 5.2828655 -8.632788 1.4002866 7.3697505 1.1041985 5.8474426	Halfenprox is an aromatic ether the is the 3-phenoxybenzyl ether of 2-(4-difluorobromomethoxyphenyl)-2-methylpropanol. It has a role as a pyrethroid ether acaricide and a pyrethroid ether insecticide. It is an organobromine compound, an aromatic ether and an organofluorine compound. It derives from a 4-tert-butylphenol.
91666438	6.902177 14.580911 5.1829815 -13.876413 4.020215 -11.486259 -7.1096573 11.654537 -10.619198 9.564781 16.138153 -14.215242 5.6782317 -5.707334 -1.8437597 -9.502661 2.6749113 11.692483 -21.779022 2.0579515 -10.618539 -7.9865394 -0.2987979 -24.419348 -8.005036 13.018504 2.3914318 19.252203 -13.295603 -14.114356 0.6749742 -10.523324 -4.1450624 12.877273 17.772423 12.254448 -6.28729 27.60431 -2.9611914 13.339515 -5.1016536 -15.364747 -3.090857 -8.434982 -22.043715 1.081645 -2.3811128 6.242135 -2.8840573 12.086316 17.588585 7.944318 12.751796 12.084663 10.973311 -14.605757 2.7107658 -2.839994 -1.6128986 -8.49434 -2.4593458 -20.530788 4.270962 26.055124 9.158587 2.1624768 1.7903926 -4.162371 11.203874 -4.350802 1.22228 -0.78735006 -13.473718 11.461834 -4.4001274 2.6703875 -6.893189 13.729222 4.5877056 4.933855 -13.100238 -4.171699 0.07778524 14.739881 4.047887 -0.78107566 6.412262 7.393412 25.530937 -14.578195 4.364105 11.49717 13.227072 -1.0286756 -1.4244316 -1.8840989 7.48193 -2.6996047 12.123136 12.281431 11.917087 9.620477 -11.076155 -2.0664234 -18.601534 8.764015 3.6707754 -1.0946159 6.6822057 21.2988 -11.341198 6.541132 -19.364754 -3.4075851 3.0444884 1.7456961 -7.068873 8.535294 11.934049 17.54369 24.837315 4.779139 -11.728964 -1.4472584 11.3664 -33.07894 19.543596 24.088963 1.2474264 19.129217 23.89958 -12.864796 -10.896446 12.136269 18.171095 -5.202588 8.428148 5.8789973 29.215925 5.117523 -11.019146 0.7968917 -0.2930845 10.65521 23.412062 -32.51955 -8.292689 24.508465 -19.006327 3.570649 6.70919 0.659906 -16.664755 5.3388014 -10.216173 7.292293 13.327987 23.3445 32.45705 -5.864586 -24.56319 4.7663846 -13.748675 -14.312828 17.382717 -1.1724772 14.700366 19.575474 -14.166274 14.040188 9.734926 18.773624 -1.5190185 3.359492 -5.0243926 -1.9490125 30.06274 11.429259 -21.4714 -23.182125 3.1580534 2.9946449 -10.230697 3.5965722 15.931706 9.3746 -3.728917 1.0713693 9.380489 15.522349 5.2423105 27.74635 -2.1866965 -2.2416682 -0.5744786 3.5238345 6.75026 12.775068 7.827487 3.484594 -14.70178 -2.59055 8.588104 9.484345 4.133363 -11.72633 2.0339155 0.098426044 1.9256213 4.8812137 -9.20035 -1.2129993 10.708524 -18.28807 1.7807891 -0.6760258 -11.597518 -4.9825773 20.005278 -5.4353123 -7.8264713 14.500522 -13.1561165 11.042329 -36.196568 4.9494762 -11.957235 2.0540118 -11.817017 11.4535 3.8037248 6.080478 -11.46452 -12.911139 3.2443311 2.804938 25.517153 -1.765342 -11.114495 -1.5804104 -0.12737633 -2.6478825 7.0207057 -6.326619 6.976549 4.706522 3.5125499 -4.6346116 -7.0953746 17.236073 14.829443 -0.896161 -1.3398577 1.2683306 3.6288495 -5.89606 14.442579 -15.448282 -13.2805395 -9.340621 5.9782534 -12.686894 -3.020951 -9.84285 13.751016 -0.4460501 3.5970254 -9.822874 16.225142 -8.550488 -9.916521 -5.4426494 6.3624997 3.019729 4.9978733 24.012709 -8.36329 -10.792868 14.434092 -6.747304 -9.252354 0.09354797 -8.243764 -2.9681444 18.410913 8.528391 5.0082417 -7.037504 13.630881 9.183177 18.147938 3.1392107 13.505658 -2.1586962 9.67957 -13.831864 7.8125653 1.3855976 7.739812 11.014741	N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as butyryl while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid, a linoleic acid and a butyric acid. It is a conjugate acid of a N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).
54684614	-2.933552 6.555514 -2.6366658 -4.0817013 -1.5450125 -9.14184 -4.701655 3.2526045 -2.187104 0.1752927 4.3508043 -7.893551 1.1448842 6.838994 2.6484632 -0.59676903 1.61336 0.5807794 -10.981822 5.2389174 -5.815533 -4.617401 1.022973 -7.3845477 -0.61515504 -2.685903 -0.082433015 8.313253 -2.9287448 -5.849579 -0.33599877 -4.196304 0.7913013 5.1534605 3.4446208 6.3743153 1.1599588 3.5124993 -1.4855964 1.9952918 -2.9206557 1.8835526 0.4248942 -5.806539 -5.3146925 -2.3951373 5.6197457 -0.8117325 0.29924625 5.5876703 8.068797 0.5749241 1.837121 2.8635938 -1.2050924 -2.54688 -1.4166958 -4.1628413 -4.2233434 -1.6181676 -3.3375342 -2.65596 1.8410349 5.2351084 -3.119643 3.4477243 1.2657875 2.9226003 -0.48453122 2.2377622 1.4385308 5.1594925 -5.3443046 -0.04090783 -3.8434613 -2.7352893 -6.4783998 7.1866865 5.8308063 9.035321 -0.39970666 -3.6923738 0.3765924 2.752718 -0.3738677 -3.6120667 1.5815959 -0.28632304 8.96455 -2.6784084 -2.287767 -4.869883 -0.010035127 3.1636727 -0.25831813 3.5877566 0.6102822 -0.49913895 -6.32116 -0.17041852 -0.17548868 -3.9687576 -6.658966 -3.1363049 2.1736183 -0.77033323 -1.5353417 -3.0876448 -1.0593237 2.0632944 -2.8180335 -6.1083145 -5.6558385 -1.5020235 4.623893 -2.4315479 3.6822648 2.5592077 0.86743176 6.635854 2.5259483 -0.019248381 -6.1993914 -2.3940773 6.0551543 -6.921585 8.303727 7.4179993 -0.44438362 1.4799311 7.9858007 0.031119406 -10.354655 3.302845 8.017652 2.2679598 -2.0897355 -2.7541988 6.624673 5.800296 -3.8028011 -2.2165933 -2.6812663 4.259536 11.241001 -8.328526 -1.1257969 3.018364 -5.7643137 1.2010682 6.308936 -3.9219632 -14.917573 2.4492652 -0.45591623 -0.6105591 6.446227 1.3915664 2.6702778 -8.021492 -3.34965 0.19655097 -4.414009 -4.829098 3.5260806 -5.028329 12.263547 4.7244663 -3.8730383 -2.706037 -0.9625805 1.4908695 5.591133 -0.18858486 1.5469232 -3.2231755 6.6729007 3.067581 -6.4106593 -2.5442038 6.069761 -2.0544813 -6.214212 -0.19023812 4.90361 -0.75549257 -7.4490495 4.7418656 0.23001038 2.1000223 7.9003153 3.733944 0.92416507 -3.0596313 -5.4163 -2.6835105 5.4587655 0.35162595 -1.3195055 -1.1853899 -1.1191771 -6.8440733 2.9879563 5.2897854 0.76153576 1.0410115 3.4240136 -2.7433586 6.3112974 4.3981194 0.79189295 4.1053495 0.24101643 1.493804 4.391791 1.1508543 -3.350496 2.8901098 1.5607741 -2.5372221 0.39191484 -4.8176155 -6.6425095 -0.8506709 -10.639007 -0.18262535 3.3610032 -0.47970304 -1.6469223 -1.9453497 4.078845 9.480472 -0.6612694 -3.3323765 0.162813 -0.50943947 0.42079675 0.35564435 -0.88249344 -1.6876419 -0.17904611 -3.1763878 -2.7919102 -0.5365957 1.3768264 -3.1806273 2.0746398 0.18838617 -4.425693 1.7068082 4.9746194 5.6839952 1.3567138 0.38403654 -3.7853153 -0.11587933 4.539679 -4.703224 1.3585738 -2.8072445 -0.23876542 -4.686475 -4.811483 1.9046569 -4.141181 1.0567005 -0.3415938 1.0205998 1.8691878 1.4445338 2.5926619 -2.739585 0.24897626 8.361458 9.161175 -1.6722109 2.679222 2.6257355 0.14349934 -2.9714355 -8.320645 -4.154907 -3.8864064 6.226388 5.306377 -1.7438537 2.6279216 -1.1794527 4.796042 -1.1232098 3.7192442 0.46353874 7.3623223 -5.80318 0.2333236 -7.5435863 0.52876526 -0.9811473 1.8866541 4.4495144	SPF-32629B is a carboxylic ester obtained by the formal condensation of the benzylic hydroxy group of 4-hydroxy-6-[hydroxy(phenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid with 3-methylbutanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has a role as an antimicrobial agent, an EC 3.4.21.39 (chymase) inhibitor and a Penicillium metabolite. It is a carboxylic ester, a pyridone, a monohydroxypyridine and a monocarboxylic acid.
164695	-1.8545855 6.4601417 -6.043084 0.05989105 2.0278015 -4.68501 -6.345036 0.7133401 -7.2003565 4.845366 5.807741 -6.426301 2.2563436 8.221514 7.9306993 -0.42742544 2.5927615 0.62750447 -9.204583 4.175634 -2.9738257 -2.070864 2.2921834 -5.011555 0.5312345 0.9152067 -2.6750631 4.2315483 1.0667839 -10.514659 0.9391655 0.88302416 -1.0167727 7.177605 3.2616222 3.4558067 -1.7377472 6.415461 -0.9840639 -2.0501013 -1.8615365 1.4491339 3.9510114 -5.833756 0.4781084 0.007463604 5.9035378 -5.1703258 1.4997674 0.5247547 5.5503354 -4.224536 5.8736143 0.9586296 -1.6945965 0.065876156 -1.7022703 -4.632864 -4.190148 -1.082779 -3.2011275 1.7832828 -0.7715329 5.325038 -4.178696 1.1847796 -0.57031864 -1.233826 -3.3624682 -1.0581415 -0.49410254 1.0180801 -2.6879103 0.48592883 -1.5616385 -2.367526 -2.759954 5.0121026 10.072673 6.267754 4.7345037 -2.1941466 0.063536644 2.5233226 1.832524 0.8613513 2.9398224 -0.29013157 4.517203 -1.6884993 -1.0915865 -3.6469254 -2.1237297 -0.23980072 0.5764036 3.02843 -1.73303 -0.31492192 -1.7865558 -1.150829 -3.9565449 -8.221582 -2.172647 0.26142484 2.4398468 3.157 0.6102683 -5.8464713 -0.4183457 2.3658614 -6.6566296 -2.7482967 -7.712932 -6.294667 5.5628376 -0.5901778 2.3506496 4.233622 -3.6211867 6.02605 5.164779 -2.959737 -3.283708 0.31821647 9.072481 -9.880156 7.279174 5.442222 1.9151348 3.993289 6.2882004 -3.113281 -10.511434 2.5204895 5.137724 3.6513014 -0.9658308 -6.1875896 -0.3035792 2.0504274 -5.046538 0.88512 0.6227354 -0.45514214 7.3866663 -2.124294 0.6938109 0.9572596 -4.8887887 2.110691 7.1861033 -7.00846 -11.20964 3.375151 -2.5049596 -5.6422024 1.4504936 -2.337081 1.9385142 -7.611044 2.1635613 -0.3919446 -8.590881 0.96226525 3.974227 -1.6061114 8.966372 8.148751 -1.283808 -0.25211933 0.6062149 0.6941322 6.236172 2.663097 5.8983855 -4.6358485 4.3805094 1.9706768 -7.5326853 3.6169314 5.2640715 -0.8985833 -5.8127975 -3.89178 3.7608867 -3.756546 -9.076764 7.043677 -3.2015796 -1.3487878 9.227286 -0.8295075 0.69610906 0.40710866 -1.6591994 -3.4610968 4.0445933 -1.8092139 -1.6899712 2.348247 6.3557825 -8.455438 1.1187735 -2.264153 3.2024407 1.1654088 1.3845783 -3.531996 2.9171474 1.4772038 -1.4523078 9.358274 6.473515 1.7267404 7.945485 2.220646 0.23198496 5.8567348 -2.5405185 -3.1569104 2.7863681 -10.403759 -5.2833233 -4.526825 -5.488947 -2.1464064 5.602093 -3.7250917 2.646657 -4.003187 5.468902 9.468631 1.9151838 -2.025082 -1.2692215 2.7487195 -5.818046 -0.537475 0.5157536 -1.5495906 1.3319994 -4.334074 -2.2936985 1.314408 -6.3001328 -1.1045519 3.688191 1.7955375 -4.5358715 3.5194342 4.175279 5.0611815 3.9260402 1.8757513 -2.7272158 0.00054753944 3.8151147 -2.2718558 0.21771058 -7.7987423 2.0882366 -0.61946434 -5.7951546 2.6039953 -6.523178 1.1801913 0.28495216 0.59959394 2.1557746 8.022036 -0.15613681 -2.57237 0.60751116 8.839506 8.491678 -7.4314013 1.4115367 7.2880077 1.4089512 -5.3846035 -9.679494 -5.708588 -2.9632518 8.491187 1.4025364 -1.278328 6.590917 -1.5946841 3.393347 0.7225223 -0.010295175 1.2768946 6.068066 -2.3536842 2.7007525 -5.250655 3.758735 3.9698372 3.0322466 0.56026334	Leucomethylene blue is a member of the class of phenothiazines that is 10H-phenothiazine in which the ring hydrogens at positions 3 and 7 have been replaced by dimethylamino groups. It has a role as a fluorochrome, a bacterial xenobiotic metabolite, a rat metabolite and a mouse metabolite. It is a member of phenothiazines, an aromatic amine and a tertiary amino compound.
71728388	3.9539616 8.271553 4.4182305 -12.234903 1.5633006 -8.381767 -5.889038 8.500398 -8.681512 6.1347785 10.447127 -11.956109 2.9836626 -5.4918866 -2.9982777 -6.6310763 -0.025786605 9.984657 -15.474352 -0.9264674 -7.3605475 -4.2915163 1.5873544 -19.780659 -4.0196633 10.505651 0.73749614 14.358522 -9.597469 -9.380445 1.9860328 -8.970597 -3.1183693 8.818596 12.527049 9.194013 -7.787879 21.819635 -2.3933184 11.262976 -3.636275 -13.782925 -1.5187703 -5.5632453 -16.13921 -0.056106277 -4.120793 6.748393 -2.0798862 11.251425 12.050133 6.5588865 9.611279 8.720866 7.3621626 -11.641562 2.44453 -2.1113427 -0.018366382 -5.1389937 -3.1578708 -17.137398 1.3689846 20.442749 8.678102 1.7413586 0.20285094 -2.3891907 7.703765 -3.4881191 -0.2434273 -1.7668872 -8.212424 9.240873 -4.183364 0.785393 -3.2934852 10.921406 3.1453846 3.0676541 -10.961941 -2.3560987 0.46276933 11.714967 4.1632442 -0.07273859 5.569711 6.04619 20.313017 -10.990912 4.806127 9.497106 9.5781555 -1.6455967 0.7425565 -1.8967448 3.7207346 -0.29605934 9.1659355 10.522151 8.785627 6.503864 -8.468387 -1.6780322 -15.256288 8.012591 2.6978574 1.3023566 5.487154 14.662097 -6.9974647 7.6441894 -13.960462 -3.413574 1.4480605 0.19303769 -4.5959525 7.0513344 10.071821 14.356759 18.93387 5.148903 -8.665227 -1.5859355 7.363643 -25.124918 12.579518 18.747343 1.9866338 11.925264 18.378418 -10.871686 -7.022151 7.9659386 12.8564005 -3.6888318 6.3829007 5.3927064 22.235302 1.6174234 -11.5429735 1.6708634 0.29436207 7.409971 18.171957 -25.518894 -7.8622074 17.666191 -13.974418 2.4961996 4.4820967 0.3908269 -12.19216 4.452924 -7.9078507 5.881593 9.801944 17.337729 25.460861 -2.620847 -18.242596 3.77938 -8.893192 -12.216751 12.251407 1.2970808 10.662248 15.440079 -9.03594 12.835743 7.8906136 14.198633 -2.6572256 2.6884875 -4.482583 -0.808252 22.620733 8.915763 -19.763464 -19.89085 2.1071513 2.073794 -8.208218 3.0228987 11.439357 7.1970654 -3.547576 1.7799371 8.477765 13.859392 3.5136356 21.812132 -3.342531 -0.8939095 -0.2512814 1.9043442 4.1130896 11.552296 8.226259 3.4797683 -10.766346 -1.1153234 5.8769393 6.3200455 3.4295926 -11.552308 1.5321168 0.27890068 0.4769066 2.3845496 -7.9718704 -0.8994954 8.835727 -15.371809 0.6862532 -1.6618915 -10.134473 -4.37946 15.79303 -5.5254283 -5.7191815 11.378767 -9.683671 9.338906 -29.826439 4.708531 -8.787414 1.5972098 -10.71147 10.885984 2.8637753 3.8598 -8.602001 -9.443006 2.4130304 1.9584875 19.885807 -0.17552634 -8.914306 -0.022202618 -1.9292792 -4.1768913 5.617142 -4.2399626 4.953127 5.3142157 3.440116 -3.3180904 -6.579684 13.688562 10.661683 -1.6671137 -2.8278086 1.4960563 3.9698002 -5.7970977 11.072368 -12.204786 -10.717748 -6.6169996 3.4052548 -10.049772 -0.66004723 -7.1435246 9.826155 -0.10176924 1.0442784 -9.478586 12.609071 -5.9763093 -8.432328 -6.18696 2.6608114 4.598624 2.2002926 20.140797 -6.8240824 -7.5492787 12.145155 -6.658648 -9.09123 -0.03654951 -5.341629 -3.5355487 14.337417 7.9304824 3.2184818 -4.6850343 10.932818 9.384535 13.8819 4.1268477 11.080048 -1.1813003 7.1263742 -11.995243 8.622012 -0.93166935 6.2514434 8.739324	2-oleoyl-3-myristoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol that has oleoyl and myristoyl as 2- and 3-acyl groups respectively. It is a 1-myristoyl-2-oleoylglycerol, a 2,3-diacyl-sn-glycerol and a tetradecanoate ester. It is an enantiomer of a 1-myristoyl-2-oleoyl-sn-glycerol.
214348	-2.6430616 8.788668 -4.2851863 -4.710398 1.8661727 -9.357579 -10.130711 5.6088915 -5.3715906 3.4178038 7.7639003 -8.174684 2.023369 10.506975 5.7975836 -3.4141347 3.5624096 3.2704933 -11.726761 5.7305193 -5.8755517 -1.0759227 0.18152831 -8.810525 1.054578 -2.2350085 -1.6200321 7.909706 -3.4067163 -5.884824 -1.6920967 0.3056406 3.9872768 4.768556 -0.75059664 6.5375094 5.414032 1.2308596 1.2327929 -1.201763 -3.3074822 3.5795631 2.3121848 -5.942895 -3.6321945 -3.068407 11.784484 -5.376508 -0.69676286 3.711619 9.507613 1.791228 3.507595 4.7799783 -3.9763455 -0.59093 -6.573714 -8.162871 -6.3647676 -0.47544077 -0.7470849 -1.9334973 -0.80464524 1.7027695 -2.9859655 1.6179955 -1.4871923 0.6109228 -3.8332696 7.033221 2.4940417 1.8157134 -2.7523625 0.5371735 -3.2734942 -2.6199384 -6.1686726 8.4175625 9.582276 10.046227 3.8358057 -5.6796083 2.9384835 0.6452283 -3.5689206 -1.9793268 1.9618411 -2.672328 9.984894 -3.7240834 -2.5073035 -10.808097 -0.12617841 1.1504039 1.8166157 2.4645596 -0.38797224 -1.3825109 -9.241686 1.0653898 -3.4873238 -6.0604978 -8.142752 -3.028531 6.1786866 1.2049332 -0.36075133 -3.287732 0.8808842 1.0756624 -2.3927095 -5.8472805 -5.9725013 -4.772865 9.843324 -5.7808256 5.283395 1.99882 1.7452478 8.155926 2.6033301 -2.1206584 -8.413582 -1.6487565 11.615033 -5.9567237 7.3469353 7.4562607 0.03312049 2.3139458 6.3179197 2.2180538 -12.364076 0.9819305 10.892123 5.7551622 -4.0894175 -7.403402 3.2512834 7.731169 -3.7918875 -1.336395 -0.351791 6.0485115 13.317613 -8.974814 -3.9239492 2.861306 -9.422348 2.9154718 14.437413 -8.3852 -16.776768 3.814916 -3.1010303 -0.39078042 5.536632 1.020382 -0.31495 -10.816863 0.11460233 -2.1671758 -6.5068727 -2.7675145 7.4606886 -5.641245 15.945933 4.58433 -3.3105016 -5.0898147 -0.6773147 -4.376293 10.297746 -1.4550563 5.117494 -4.0253015 6.199577 -0.6256438 -6.5123158 2.6565485 10.835294 -2.7724698 -7.950711 -2.842934 5.4735546 -0.15406963 -9.518056 5.218688 -2.8442988 -0.054939143 10.9692745 -3.7268 -0.96187973 -3.161302 -9.107929 -3.0876126 4.3391867 -2.5442345 -0.7434403 -1.2957114 2.9284763 -13.739838 1.2743242 4.3193455 0.124213666 2.8231204 1.8871917 -4.4587264 10.984407 3.4531565 -1.0431362 11.9142275 4.1030164 4.9448094 7.576793 2.902481 -2.7872248 5.1879206 -0.7213977 -4.8659363 3.8505692 -14.6204195 -9.093302 -3.9572551 -10.956738 0.54717785 9.142282 -4.5275865 3.2598872 -5.20333 2.9708226 12.498061 3.1207228 -3.5311928 -3.4627347 0.45633203 -3.9059973 1.5489779 2.6513178 -1.7823355 0.43873808 -9.376497 -7.700495 0.78865266 -0.8544582 -4.9075074 5.8946714 0.6911951 -6.179096 3.6330645 4.5685806 9.464702 7.0850143 -1.4359213 -6.2120275 -0.2017884 4.4723916 -6.509047 1.032533 -9.307203 -1.2211274 -4.121034 -9.496271 5.432187 -9.327544 -2.1930957 -2.5465264 2.1135182 1.4442617 6.580618 3.3989522 -1.08727 1.9780046 12.8181 14.2496805 -6.339489 5.187406 5.9211364 -0.67566586 -0.72380793 -9.040251 -9.701337 -4.987973 9.283326 5.086416 -4.6867394 5.8187013 -1.9124457 5.7886415 -1.0627196 2.2291741 1.5057665 8.449124 -4.401996 2.4362423 -6.0174055 3.3406398 1.2966174 2.584156 5.622869	Deferasirox is a member of the class of triazoles, deferasirox is 1,2,4-triazole substituted by a 4-carboxyphenyl group at position 1 and by 2-hydroxyphenyl groups at positions 3 and 5. An orally active iron chelator, it is used to manage chronic iron overload in patients receiving long-term blood transfusions. It has a role as an iron chelator. It is a member of triazoles, a monocarboxylic acid, a member of benzoic acids and a member of phenols. It derives from a 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol.
70680338	6.0206814 6.885327 0.054355755 -3.1875057 -6.3349547 -6.5707116 -4.812652 -2.3301947 4.94911 11.389936 8.732665 -8.286537 -4.350617 16.723385 4.544719 2.4871552 18.472181 -5.0942507 -14.001633 8.112362 -5.884931 -18.301441 -12.598725 0.5867835 -10.801826 4.3434515 -0.5731294 17.28034 0.39021465 -8.021245 3.0430999 0.8359443 -2.2200215 8.193508 15.384148 -1.3079517 -2.6899672 8.320481 -7.424348 0.25078523 -10.0512295 5.3037624 19.023216 -4.3713036 -3.369027 -3.7413096 0.1818035 0.4658185 -3.7883744 7.362436 8.390948 -8.325478 6.463303 0.5599489 3.969754 13.052513 -1.5425384 13.808382 -1.0230641 -0.8895237 10.022241 -8.902598 -4.0420156 18.791534 -5.297495 -4.6764216 3.6921103 4.8173056 3.0215878 -6.4764037 -6.5368633 2.1397336 -11.085495 -2.7168598 7.121055 -5.881078 -1.668405 15.3447485 4.888718 6.838902 -5.7630787 -3.5479128 -0.93592906 10.141617 4.680067 -6.408367 5.16911 -6.2310433 14.667791 -3.433952 4.6155057 -0.46672577 -5.8445163 3.957976 -2.2078042 6.8794265 0.7968115 5.0784316 -7.7263436 -4.467624 4.349476 -12.448724 -9.090505 1.7855247 7.4325185 8.441958 -8.195915 -10.971348 -3.577532 11.497672 -10.86326 6.4800296 4.313797 -1.8054743 11.71359 -9.067354 -0.5417554 -2.742263 9.154304 10.642728 3.72775 6.3570266 -7.4003854 -3.9520874 12.437951 -15.52698 10.946037 3.709013 -5.8293657 10.893898 0.21350051 2.120044 -15.827308 4.216443 16.106447 6.8180404 4.9481463 2.682828 16.957115 11.208188 -8.819622 0.8358766 2.8949714 6.6918173 5.089741 -10.679919 -10.635383 7.91355 -8.008109 0.69243723 -6.261993 -1.1583676 -11.44331 4.954782 7.1978903 -0.88739127 10.18693 8.417217 12.046845 -7.1362114 -6.828113 3.3316884 -7.701227 -4.511712 -14.570451 0.90327775 15.073211 3.6708324 -8.912559 -4.92046 3.3350792 9.321255 1.3116812 0.10634233 -3.8251328 -4.6692505 1.4429146 9.359201 -3.3047476 3.496774 -7.0151777 4.717203 -10.685961 0.08557163 8.907939 -1.6001805 -8.31512 1.5514007 3.0428004 0.6379068 12.8259325 7.717061 6.1021137 -7.32641 4.6366925 2.2146103 11.4037695 -1.4491241 3.1220772 3.9302537 3.9853637 1.985595 8.734762 13.099849 3.9477847 3.4365423 7.6667333 -1.7705994 4.647468 8.474969 2.6255765 -0.11276798 -9.289871 -10.151283 4.610197 2.4133508 -0.18933131 -3.7531445 3.2502067 3.0453284 6.1137075 -5.6467867 -6.2721987 2.2351968 -2.584961 -13.088577 -5.558933 5.0814133 2.6287508 7.755718 -0.8082675 0.6566383 5.6261744 -5.642351 1.4591082 3.7191315 6.4036536 -0.5283249 -5.5089426 -14.690785 -6.3210588 0.75017095 -7.3332686 2.7513273 -5.2452335 -3.6748605 -1.3888637 6.177171 -4.0904617 -8.028842 3.2655969 3.120339 -6.169677 3.0783978 3.1469176 11.445381 7.3097057 -7.9944158 1.8135884 1.0051675 -13.473231 0.8930283 -7.219109 -1.0088799 -6.099468 -6.625976 5.88839 -1.7044042 6.994703 -4.9494443 -0.36720657 0.24764085 -4.950631 13.356262 8.541326 0.15967867 -3.0420702 2.9499378 -2.6919212 -6.8222504 -14.661414 -4.9999104 -1.2932928 0.67841923 -0.045248523 -9.886149 -14.752202 -0.65446573 12.838825 5.228176 6.258428 -5.04317 20.035717 6.814889 -6.8487706 -18.670555 2.2365172 -6.3358383 4.4823575 10.0564575	Actinidic acid is a pentacyclic triterpenoid that is ursa-12,20(30)-diene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23. It is a phytoalexin isolated from the peel of unripe kiwi fruit Actinidia deliciosa. It has a role as a metabolite and a phytoalexin. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.
59228858	1.4933329 5.6655407 -2.2151628 -2.6074696 0.46227422 -2.6589663 -7.304372 1.4282689 -1.9174604 4.123318 5.4759474 -5.65402 -0.38921645 6.8088446 3.6222367 1.6643047 4.233075 0.99431396 -5.338459 4.7285023 -4.4790726 -0.43783516 -3.193693 -4.831339 -2.736739 1.5314839 -0.9862231 6.310866 -0.49020714 -1.7365987 1.7425692 1.8006289 3.3312953 4.7928424 2.6720314 -0.47299865 1.3321543 2.2847137 0.45045304 -2.0878067 -3.8466558 1.9662997 2.8571196 -0.42394936 1.523531 -3.2094378 5.190754 -4.3666925 -0.3604429 2.233115 3.468586 -3.204309 3.341044 1.810803 0.65395844 1.9484787 -2.051405 0.5760685 -4.2805533 -0.17135906 -1.0666904 -0.24728523 -2.3463178 4.382964 -1.7687294 -2.3845053 -1.3824127 1.3687823 -0.36154854 1.3664396 -1.37705 2.630725 -2.1496098 -1.7580904 -1.2699248 -0.18726772 -4.8103585 5.595932 5.536427 3.8298604 0.96144474 -1.44769 2.474586 2.3322937 -1.1633521 -1.2671435 0.8820012 -3.1905842 6.384046 -4.014697 -2.2578676 -4.339293 -2.3129117 0.17122316 -0.62833214 0.8279532 -1.0152678 -0.048442557 -2.7809691 -1.7395656 0.23050703 -6.2004824 -5.132148 -1.7213798 5.912394 0.81813973 -2.1814926 -3.7779171 -1.8974998 4.6860933 -2.0161924 -1.4830741 0.09209184 -2.5070446 6.1464133 -6.7648683 1.8104792 1.8029139 4.411561 4.2063303 2.4639802 -1.3842722 -5.2756357 -0.90003955 7.680652 -4.979467 8.150061 1.5487627 -0.9822357 0.9745702 1.004156 1.492746 -7.0005856 2.2410614 8.052146 3.9664247 1.3755801 -2.844736 2.1998355 5.6644936 -1.9826325 -1.11046 0.9334903 3.660383 3.1852038 -3.4269378 -2.2247312 2.5152445 -7.0912027 2.8677049 3.763471 0.19217905 -7.2955446 -0.8617973 -0.42034465 -2.6736035 3.90678 0.999455 1.1702375 -5.902804 -1.9860244 -0.8407942 -5.5435996 -0.2783589 -0.10591923 -4.058053 7.237786 1.7808347 -0.7873851 -2.588123 -3.2605424 -4.873859 5.6075444 -2.318584 1.6796688 -2.9909918 -1.6197848 1.1581292 -0.45734787 4.1237264 2.3619418 0.2737298 -1.5392816 -1.79791 5.205905 -2.5237148 -2.659722 1.1197988 -1.8888165 -0.34384748 7.6955667 -1.7893606 -0.9569224 -1.5646247 -3.2442484 -0.9950006 -0.12468378 -2.8545942 0.56205696 0.01243566 5.7067876 -3.5379527 1.7029893 2.7485676 -0.32413483 2.8792553 -1.3983945 -0.3307219 3.134442 4.518113 0.0813933 5.95585 2.412044 3.3530767 4.7196984 4.258807 -0.109717086 0.21046746 -3.8487067 -1.0537982 4.824926 -10.098478 -4.4490833 -3.296033 -3.6740892 -1.4237529 4.7899313 -4.659107 1.6464176 -3.084825 -1.0902913 4.888177 3.507845 -3.2392848 -0.5383258 4.3811383 -0.8030557 1.6958987 1.9077721 -0.4772201 0.5959909 -7.397056 -4.6496105 1.5755973 -2.0469654 -1.9678338 4.131348 2.2276688 -2.3703706 -1.3762549 2.8933585 3.9707325 4.1689286 -0.38825828 -2.6316442 2.560757 4.214188 -6.854577 0.28736123 -4.3295283 -3.1309247 -1.4351301 -5.052268 3.3901675 -8.30802 -0.61339587 -2.801729 0.20908503 1.766963 4.1384244 0.33901316 -0.8040121 1.571421 6.183792 9.950382 -6.03324 2.8143373 1.6739877 -2.599046 -1.6974586 -5.1969566 -5.942883 -2.17841 3.7587578 1.8813968 -5.429381 0.13488132 -2.39734 3.1299903 -2.4212382 0.73104024 -0.14542776 5.6336265 -0.388732 1.1647401 -4.064486 1.5123554 -0.25557697 -0.2009583 2.6629524	Varenicline(1+) is an organic cation obtained by protonation of the secondary amino group of varenicline. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a varenicline.
125483	-2.2675447 2.7658496 -4.531652 -2.8749866 1.6872902 -5.0069246 -6.1671467 3.6747456 -3.2256918 3.6218626 6.597675 -7.0081034 0.752146 6.2081337 4.568842 -4.2741423 1.1839186 -1.3531574 -9.859744 3.8522315 -5.757825 -2.0300574 -0.5872022 -3.982976 0.21424821 -1.4789876 0.024414372 4.052066 -5.058849 -4.834266 -1.7007465 0.6341498 1.7114495 5.736392 -1.4479438 5.53954 0.7707102 3.2649162 1.0864973 -0.77107847 -0.99935126 1.9765161 0.6875922 -0.5462473 -2.6021202 -1.892382 8.271505 -5.395878 -2.7634096 4.646002 5.023033 1.641025 4.5009236 3.871241 0.46046194 1.1298518 -4.721781 -1.651619 -4.6292057 -0.94175637 3.181705 -0.7417303 0.23270927 -0.7437905 -4.3809934 2.385726 1.2894888 2.2364364 -1.2063255 3.0649257 2.9592686 -1.4934585 -2.6345043 0.4605124 -3.3977413 -1.4435205 -5.350203 4.694104 8.743836 8.063924 1.4174879 -4.2567053 0.3158652 2.7328932 -1.9616394 -1.0330154 -1.0123025 1.1607263 6.7656584 -1.5006161 -2.5226562 -4.625829 -2.794681 1.7831564 0.40837786 1.6543121 4.806391 -2.656013 -3.9678037 2.9370508 -4.5899363 -2.5060449 -6.566778 -0.030790213 4.2035146 -0.26996318 -0.16115938 -3.762186 1.9643642 2.009036 -8.724913 0.32681948 -2.1872618 -3.4387844 4.1452518 -2.1301832 3.14271 1.602792 -0.96343917 7.89747 3.1326199 -2.4107397 -4.287691 -4.888393 7.1858044 -3.1583118 6.7651625 2.723272 0.18274446 3.5634677 4.7287965 0.2486887 -4.6004505 3.4441862 4.1953425 -0.26524574 0.1818779 -6.0446205 2.4958603 5.595743 -2.819751 -2.0728009 -0.42204228 1.9453373 9.251257 -3.669464 -3.8229673 3.7074695 -6.246669 -1.5658486 7.8002615 -5.224989 -5.09671 0.21240094 -0.9090114 -2.0073612 2.7067003 -0.17088722 0.5255571 -4.5426407 -0.38720733 -1.4844216 -6.5834665 0.7524308 6.44819 -3.2605069 6.964786 3.220754 -3.58741 -3.8798409 2.0963368 -1.4973545 6.209309 -0.8195541 2.142582 -1.1188457 6.253022 2.1566477 -3.434497 0.060438402 4.449275 2.4728904 -2.8456848 -0.9589721 2.1101673 3.3353927 -4.6141534 3.1629844 0.036527295 -0.4536115 7.8511353 -0.6086294 0.77003646 -0.24060465 -3.8980951 -3.5520036 1.8972709 -0.6840062 -0.3180764 -2.374161 -0.7078229 -10.90595 1.7320255 4.6445847 0.08275334 3.7634947 0.45250854 -1.3099 7.21418 4.4605684 -3.8963735 7.601276 2.1906922 3.9190462 3.9909663 2.9499698 -0.83678377 3.410403 -3.2955308 -2.474925 -0.77662605 -9.045548 -6.875994 -1.7515564 -4.0650916 -0.8510468 7.7987423 -3.0611098 3.4883206 -1.9115796 -0.11761086 9.045785 1.5788056 -1.9395398 -1.7860425 2.0082438 -1.8376927 1.4300555 0.66380143 -0.6361799 1.8559498 -5.5101056 -3.5981383 0.061208136 -2.3156195 -1.7148815 7.5918293 -1.6240432 -3.9325657 1.6221101 0.09677251 4.9538336 6.190477 -0.06794731 -6.437615 -0.12547927 2.7212343 -2.3296525 1.1666256 -5.6100984 1.4480206 -2.7246356 -2.7692466 5.1492414 -5.4682164 -1.3459966 -2.2608347 3.6495569 -0.14314577 5.717937 1.4837197 -1.7078791 1.65361 7.8275657 8.999078 -6.0908546 3.053244 4.5861096 3.6047006 0.111696064 -6.9274898 -6.2618227 -2.0557346 7.342349 6.6051054 -4.0727797 4.8946786 -0.48412788 4.7823243 -0.16490614 3.916906 -1.4976386 5.7836165 -2.6649034 1.2866511 -3.2864642 0.45082986 3.2298017 1.6851232 1.996303	Nitrososulfamethoxazole is a sulfonamide compound having a 4-nitrosophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a metabolite and an allergen. It is a member of isoxazoles, a sulfonamide and a nitroso compound. It derives from a sulfamethoxazole and a sulfanilamide.
136662819	3.0633209 16.234747 0.24447215 -1.487555 7.689136 -19.309061 -1.1628474 13.20584 8.780247 6.130267 7.7978153 -13.4475155 -4.275034 11.0134735 1.7747185 -4.4357734 3.290646 0.22774109 -27.271793 10.394909 -12.936529 -12.479215 -15.32355 -10.037237 -11.320746 5.048077 -2.2919421 11.112241 -3.260481 -9.337473 1.3655237 0.65166277 4.641394 9.837184 17.177917 4.0646567 -0.88968503 13.79001 0.64349455 -2.274759 -7.4746003 0.46644944 -5.4858284 -5.525814 -14.394444 0.8496913 2.9577956 3.1375694 0.9020038 7.0779805 13.838036 -2.8534515 7.7502203 8.800257 12.290139 -7.937285 -0.02088648 -2.916159 -8.425672 -9.16225 0.875116 -6.521826 8.881893 11.639912 -3.7829673 0.8287994 1.6006632 4.0041223 3.559394 0.4223871 2.1625829 3.469062 -16.281755 6.193949 -0.9843012 0.754656 -12.66966 12.256856 4.5716944 5.5302086 -7.107407 -9.002822 -0.10719168 7.243758 -1.679707 -0.64443487 12.023589 5.863751 13.072874 -9.920939 -3.1320431 -0.10644166 5.2145476 -0.022375636 -6.1089487 -1.2609338 9.6451 -3.3207452 6.1798406 3.415465 8.059125 6.5867796 -13.709169 -0.11313872 1.6983105 -0.7215617 6.2886157 0.7464124 5.54981 15.374131 -12.4549675 0.018164888 -6.042761 -2.7613847 15.56013 -4.19154 -1.2053921 0.33570194 12.862244 11.08143 15.438023 1.3391573 -25.352901 -0.5989921 8.566485 -17.558342 22.41404 11.369384 -2.4375918 15.318466 9.915164 0.41545272 -14.352219 14.019971 24.595488 0.055883005 11.307547 1.2650608 20.61546 13.389765 -1.1090846 -3.6953454 2.9251206 11.558167 21.794275 -12.610461 -7.1661716 24.475254 -19.673275 2.8706524 14.608799 3.1859715 -21.75152 1.4781227 -6.1341624 6.843221 20.06068 15.910567 17.240532 -8.144079 -9.500904 -0.19213997 -21.632881 -6.074666 8.065169 -10.042115 25.98124 9.141227 -8.876284 -1.1861173 6.464733 6.7999988 10.651446 -7.4676933 -0.06287831 -4.3756967 18.458899 5.407563 0.2833449 -1.5925467 -4.0104814 -0.31797096 -4.1443787 -3.869796 12.934229 -0.5843857 2.1350071 -4.7873573 3.7442 -3.263499 13.640795 9.993027 1.0442551 -2.310692 -6.286978 7.4722447 0.98048884 -2.5526435 -2.481497 -1.3139569 -6.5547495 -8.685001 10.301632 12.726122 6.807861 1.8988235 0.42760485 -4.0475283 7.4518065 9.48275 2.0973165 3.8984714 -0.2575721 3.074938 -0.8635356 8.037555 -1.9776254 5.990421 8.283218 -3.9359412 -5.4189906 -11.8454075 -5.871517 5.8779874 -13.661858 -10.101443 -7.0759635 -4.4692535 1.4634405 -1.3016067 -2.7817483 7.7822523 -3.9360473 -0.74798465 -3.708795 0.6472089 15.479216 -2.2622695 -3.183041 -3.1135683 2.0222876 -6.471553 -2.291461 -2.9451342 9.314321 -1.0973945 2.3667524 -6.6959968 -0.54214054 0.68019146 9.554622 3.798012 3.2876651 4.0091534 1.7003481 7.470587 0.40871674 -19.538134 -6.3719044 -2.116983 -3.2321603 -6.5097685 -3.175725 0.06535159 5.30847 -3.9784663 5.252602 -0.2230388 5.180242 -2.3807142 -1.4572251 5.8095846 7.371291 -5.912343 15.397546 9.743945 0.38818705 -12.131112 2.7255824 1.5873046 2.7254856 -10.070523 -6.2144675 -2.0047357 9.574615 -9.914288 -0.08700792 -5.1764445 6.351461 -3.0352805 6.649093 -5.041666 12.217871 -4.9652786 3.2098563 -11.060233 -2.847231 2.983656 3.4254115 7.0026426	Gamma-aminooctyl-GTP is a nucleoside triphosphate analogue that is GTP in which one of the OH groups at the gamma-position of the triphosphate is replaced by an 8-aminooctylamino group. It is a nucleoside triphosphate analogue and a GTP.
94331	-2.0111368 1.0317667 -0.37317467 -1.2610134 -1.6860162 -4.303665 -2.5598497 0.80028963 -1.6537716 2.4936433 3.9432843 -4.6248465 1.7619063 5.3675294 2.8975742 -0.3385038 4.9322653 0.50117743 -7.939459 3.2683227 -2.3962293 -2.831864 1.5144215 -5.886679 -1.4860116 -0.4587261 -0.22215211 6.6444983 -2.8625908 -1.7466534 0.20728377 -0.2823007 3.8501258 4.9469213 0.3918505 3.5735922 1.4753156 1.5175207 0.57646865 1.0462508 -1.862755 1.6268983 0.045169443 -4.278257 -0.7962806 -2.391511 5.263886 -2.74034 0.1173756 3.6289766 3.609683 0.2678883 2.1652462 2.1695666 0.63880277 3.3171396 -1.9352657 -2.0736518 -1.5652809 -2.2488756 -1.0988292 -3.2561922 0.058345407 3.8995495 -0.39624864 -1.5031471 1.5998212 0.55298066 0.350903 3.2761996 1.3696843 1.6653616 -2.9685016 2.0679998 -1.4647686 -1.7365032 -3.3863926 4.177384 4.3991632 3.93194 -0.3714122 -2.2743015 0.04788898 0.72977406 1.7435228 -2.054629 -0.08579978 -0.09485881 5.8693056 -0.96854705 -1.7515006 -3.5142124 0.7126678 1.4273295 1.6005101 1.6412504 2.055867 0.46179658 -2.0225239 0.51308227 1.6811925 -2.253769 -3.009852 -1.9081985 1.3779852 0.8480562 -0.88418454 -1.1092224 2.2719076 2.6390839 -2.44983 -2.6003404 -4.4236517 -1.733842 2.860608 -1.6443185 1.9603422 0.19430733 0.7974696 2.849676 1.185655 -0.17457671 -2.6623821 -1.1834575 2.4804053 -4.1716275 3.7189758 4.652599 -2.179708 2.8860521 2.294495 -0.054506466 -5.5328064 0.9161576 4.941282 3.0124598 -1.5261241 0.07913375 4.7929173 2.0696397 -3.86671 -1.1070521 -0.48125216 2.7498562 6.988163 -7.7986073 -2.4982293 1.8603886 -4.4790792 2.697822 4.254443 -3.4998052 -7.336502 2.6725373 -2.1644542 3.6578867 3.9729207 1.6184372 1.8269091 -3.0934255 -2.9445276 0.028448015 -1.888548 -2.3156345 3.0564544 -2.1172032 8.423593 4.9032598 -1.9420112 -2.8524206 1.1130912 2.302051 4.0506134 -0.66014177 2.5508382 -2.5798497 5.2967644 3.0509646 -4.903393 0.1320404 4.515245 -2.8881853 -4.4625826 -1.4543407 3.4142869 -0.43387794 -3.833307 2.0624762 0.5628616 1.2225465 3.334315 -0.4158306 1.8117127 -1.55699 -1.6336751 1.8131702 2.0631166 -2.0637786 0.5907226 -0.8349678 -1.1303256 -4.0288663 2.2156212 1.8119044 -1.6258838 -0.79572386 -0.5545549 -0.7246401 3.3243995 1.8792231 0.33647835 3.9964795 0.62610215 -0.30537742 3.5111668 1.5283126 -3.0363731 3.478282 2.4723144 -0.45236018 2.8171082 -4.602721 -4.050752 0.6314935 -6.4519205 -1.7338213 2.8552375 0.16178325 -0.16341525 -1.9903163 2.6564481 6.8707156 -0.6985066 -1.6225123 -1.2502046 1.837572 -0.1886918 0.57823753 -0.42450425 -1.4403363 1.2117013 -0.87703264 -1.0163589 -0.10132536 0.6881771 -1.6762143 1.1219733 -0.67916733 -2.714837 1.064042 1.7037991 5.073589 2.8499973 1.5917431 -3.5458167 -0.25226203 1.192543 -4.0935063 1.0949981 -2.4281516 -0.82081985 -2.6732786 -3.3367624 0.48290253 -2.7427692 -0.8037243 0.9753006 1.0352433 1.086133 1.8060948 0.5357194 -1.2856195 0.8209752 5.2197375 6.4822683 -3.1837766 -0.023853496 2.9804175 0.08687908 -0.08439951 -6.544392 -3.7995393 -5.20635 2.6859689 4.2227526 -3.1064274 2.4979472 -0.26058772 4.134335 0.7483698 3.6332915 -0.54473084 5.6518273 -2.6442335 0.29694152 -4.343094 0.8293462 1.394033 2.8351934 2.8637784	3-methoxy-alpha-methyl-L-tyrosine is an L-tyrosine derivative in which the tyrosine skeleton is substituted with a methoxy group at C-3 of the phenyl ring and with a methyl group at the alpha carbon. It can also be regarded as a 3-O-methyl,alpha-methyl derivative of L-dopa. It derives from an alpha-methyl-L-dopa.
122198250	4.7313066 9.319045 1.2939804 -6.264756 -2.8068748 -8.112505 -6.099932 1.4964455 -11.085105 8.583648 14.020026 -7.7125826 5.4373794 4.394495 3.3744857 -4.5986304 6.140647 6.548076 -14.4784155 4.8852167 -2.4247284 -2.8804038 -0.4168864 -10.108188 -6.8488083 6.673519 4.210631 14.629237 -6.1829743 -6.7980013 -1.5074651 -5.720268 -4.321407 5.719573 14.889356 8.860929 -0.45053527 8.959436 0.15253921 6.301739 1.7290155 -8.547813 -1.4672213 -1.0208734 -9.338391 3.0497766 -0.59662676 1.5028098 -3.4396534 3.5350916 8.584883 6.5584826 6.808209 6.5055346 2.3428674 -5.2044797 -3.0039165 1.7516007 1.6006296 -5.6933417 0.7467724 -10.017346 -1.7593747 12.187789 2.9343894 -0.34126246 2.8714046 0.81278664 6.163033 -11.74045 6.5997534 -1.1220433 -5.658342 1.9544163 -0.7477713 2.8602943 -6.0093684 9.521039 3.8578007 3.9116719 -4.1452966 0.28234917 2.4101007 12.266267 2.6282957 -1.46178 -3.354611 -0.88564277 11.163444 -8.104002 3.5405753 3.3731537 9.2317 -2.6397796 -2.598654 0.28581947 -1.2093501 0.657841 0.7232566 3.5648148 4.8318357 0.5321857 -6.7214556 -2.0799716 -7.493737 6.9264755 -2.445518 1.2214336 5.262511 8.468897 -6.4564376 0.35425064 -12.995018 -6.2063403 -1.5687324 2.543929 -8.627685 8.065082 6.3465366 10.5746 14.861267 0.25716847 3.5841818 1.768165 10.480216 -20.918537 10.541828 14.168787 -6.256844 10.600289 10.469118 -7.6881547 -4.7568154 2.2665966 8.87414 -6.2668757 3.294666 1.0528971 13.473091 4.4679027 -3.7149377 0.57386243 4.9143095 6.0453134 10.170457 -16.330675 -5.026129 9.733646 -7.93195 -1.8402661 -1.3286705 -2.8490417 -11.272366 3.0712438 -1.4737297 1.5395297 -0.72098744 10.6000185 15.900633 -2.788664 -12.022301 7.8614774 -0.56076276 -5.8168397 9.6281 1.1880562 3.5668964 11.617819 -3.516169 5.67193 -0.32997593 9.641929 -1.4173274 4.2002025 -1.7503433 3.4008389 15.009701 3.9839282 -7.2597637 -5.3762493 1.9916197 2.6962738 -7.620793 -1.0055523 7.9308267 3.6848254 -6.430871 -2.3835227 4.900626 7.7408433 3.9031425 12.33411 2.3671012 -3.8771024 3.684398 7.7978926 8.626372 4.0132856 7.685194 2.3309739 0.36047912 2.6486316 2.560754 -0.48555464 4.976403 -5.596419 1.1745017 -6.944648 4.4052176 -3.742756 -2.860009 3.6684806 7.9099092 -10.585236 5.208517 -4.2001066 0.78503084 -7.966572 7.1056323 -4.4729033 -3.540606 10.537519 -5.882664 4.778035 -16.965555 4.851812 -9.591289 -0.0475403 -5.1012807 6.922467 6.4651837 2.2807457 -0.17684144 -6.0368176 3.7638402 -1.1352894 9.956156 -4.456147 -9.6445465 -9.176063 -3.6616857 -2.0276954 1.4799259 -4.0141883 -0.44019854 5.876832 -3.2226763 -0.8448958 -4.926297 11.722231 9.955614 2.8259373 -1.6265633 2.3706677 4.57935 -6.1850386 11.096597 -1.4548067 -10.592589 -5.8376155 5.4915414 -6.726204 -4.285091 -4.3026457 2.4886801 2.9781325 10.139425 -4.048643 9.283134 -3.4629424 -6.6849475 -2.0475612 0.42774683 2.9550471 -1.449015 14.134946 -0.90787804 2.8535783 7.6927476 -6.1061373 -8.732782 7.8357377 -4.129987 2.5212872 8.530677 7.990138 0.72927505 -3.802765 9.070122 7.8237934 5.7479677 1.78229 5.3498716 -1.6758543 3.1055717 -0.8771138 1.8117709 2.1565201 3.3855402 2.219734	(7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid is a docosanoid that is (7Z,10Z,13Z,15E,19Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 17. An intermediate of specialised proresolving mediators. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoate.
45266796	1.5205319 5.8726807 0.9216646 -12.037851 2.6309993 -11.065892 -5.92655 7.5245595 -10.426372 4.4177933 8.893366 -18.004932 1.7766644 2.1696615 -0.54908645 -5.1983414 -3.5870507 5.566742 -15.632192 2.4069908 -11.789574 -7.455455 -0.0050613433 -21.141361 -4.370427 9.765919 1.5487307 15.519422 -8.749866 -6.7893806 2.1912737 -8.222023 -2.6985059 9.238222 9.23929 9.328594 -6.7376986 16.997551 -5.530008 8.578351 -3.950936 -10.956888 -1.4396017 -5.1578994 -13.370747 -3.760478 -0.96798605 2.7529705 -0.5169646 13.6748295 11.168174 5.627546 6.7192154 8.098079 4.536068 -8.532408 2.4672701 -2.1567757 -1.3847337 -5.1191382 -4.665275 -17.105415 3.0928519 18.957438 8.963022 -0.18125255 0.86866736 -1.2366859 2.5260768 -1.6238904 -1.2715387 0.6032867 -6.4083433 9.014475 -4.1213117 -0.01825571 -3.3039954 11.639374 4.446236 6.384305 -9.973865 -2.4236243 1.7646956 8.088187 3.8231323 -4.104535 7.14622 2.6277149 22.02504 -6.9543686 2.3149047 4.490986 6.0019755 -2.745456 2.4198024 2.3999333 -0.6362205 1.4157424 1.4602854 9.777149 7.2977695 4.6230674 -9.654421 -5.26992 -6.5868444 7.105334 -0.21668588 2.4839945 3.890501 12.731984 -8.237372 1.7235776 -14.839926 -2.2485569 5.2472615 -3.971722 0.46725494 6.6372013 8.5550375 14.281813 14.71468 6.8595805 -12.656584 -0.30907422 7.699069 -20.33635 10.61185 18.210125 -0.8955181 5.1269026 18.875751 -7.992731 -8.8314 5.733162 10.18737 -4.062281 2.7141948 3.0683787 18.923328 -2.7710156 -12.111528 0.5742368 -0.97636235 8.310227 18.267536 -23.543768 -5.282923 11.609591 -11.860689 3.374421 6.1977205 -3.109604 -15.502812 6.551706 -6.7766275 4.3333993 9.215928 14.239691 17.72404 -3.534884 -12.552184 2.6967428 -6.999156 -12.886716 12.350021 1.6730623 13.504502 12.61729 -6.387021 6.9463983 3.142741 14.295555 -0.010899812 0.5026847 -3.9094644 -4.2069716 20.205482 8.4897995 -21.270884 -21.410109 6.3909593 1.2532483 -10.04458 1.8928095 12.750843 6.092517 -6.132105 3.0747998 8.509067 14.745394 5.729219 15.868679 -5.621839 -3.1965365 -1.8438917 1.4059716 2.4580753 8.43431 6.163292 1.0533164 -6.7178903 -4.08366 5.7357607 5.6129866 4.081487 -11.75252 0.4100971 -0.76648664 4.32146 1.9957765 -3.2305267 0.4199099 6.447259 -10.427536 -0.5695894 0.32561904 -11.575871 -0.4009409 10.667532 -8.443634 -3.1643753 1.477654 -7.6228447 5.083198 -28.749334 3.0283906 -4.0929394 2.03427 -9.682337 10.474394 1.5141022 7.456594 -6.324128 -8.305845 3.6514542 -0.96766657 13.174628 0.89298004 -5.7383723 0.1018666 -2.2735395 -4.343094 5.2121816 -4.810516 7.899676 4.0328636 1.6809877 -5.9215493 -8.264502 9.496481 7.6320252 2.7016635 -0.18520588 4.720533 -2.1848817 -4.7253466 8.818194 -10.430776 -8.781487 -4.834722 1.4345807 -8.378447 -2.4647994 -2.9898665 4.982251 1.2182454 1.2107383 -7.6726747 10.847761 -2.4881358 -3.9479723 -7.8918843 -2.2698793 4.2156005 8.5024395 10.891906 -2.8903186 -2.7751048 10.122271 -5.761369 -11.472244 -4.289085 -6.745428 2.5895762 15.55849 3.8025255 2.7484822 0.5198845 10.707053 5.7215524 10.430601 4.441796 11.380506 -4.9222693 1.940455 -14.787508 6.695866 -1.429079 4.9084125 9.78689	Phenolic phthiocerol is a lipid derived from phthiocerol, having a 4-hydroxyphenyl substituent at the 29-position. It has a role as an epitope. It is a triol, a lipid and a member of phenols. It derives from a hydride of a phthiocerol A.
442519	-0.29708856 1.2967168 -2.4959874 -2.2489674 -2.1648538 -2.5175104 -2.6158051 -0.13141608 -0.11257987 1.6535089 3.232539 -5.0295515 -0.11655405 8.858118 2.9901392 0.8285935 3.7699418 -1.523926 -6.739641 3.2945359 -3.905612 -3.7241955 -0.9884546 -3.164738 -1.3669218 1.0714043 -0.21384197 8.380698 -1.2823786 -2.6229134 1.653121 -0.600423 0.15047534 4.6463585 4.5110016 1.1784899 -0.68236434 1.668419 -2.346563 -1.1556026 -1.7256434 0.9090813 2.0311437 -4.2420917 0.15340473 -3.5777535 4.5476813 -1.9352508 2.217162 5.6757746 4.352598 -2.0904925 2.8556726 1.2046249 0.28982556 2.41913 -1.9883122 0.21922323 -2.0409057 -0.90181994 -0.8320551 -3.048645 -0.6470129 4.722038 -1.6482368 -1.3379804 1.5958894 3.6551452 -0.31639606 0.2592318 -0.28410202 2.07353 -3.5722454 -2.0580459 -0.68611985 -3.6600642 -4.0246325 6.9444737 5.4233975 5.0473285 0.020503439 -0.20601702 0.49745065 2.7738075 1.6622255 -3.3222737 1.5343835 -3.7121263 8.286843 -3.682035 -1.4820181 -2.7202623 -1.4411918 0.259354 -0.4150007 3.675914 0.29247394 3.121059 -2.453539 0.083835274 1.1946423 -6.9051123 -4.873952 0.89955986 4.0351586 0.64824474 -2.7210705 -3.37166 -1.2482429 1.2731088 -3.2310584 -1.6011598 -0.94071144 -1.7288609 3.907724 -3.7058463 1.6997043 0.17836668 1.961038 4.7332797 1.3632685 1.4298754 -1.9458454 -0.26716894 4.6334496 -6.4777694 6.267507 2.6319149 -2.667073 2.5022824 3.5155272 0.39592212 -7.379215 0.3533854 5.811919 2.548295 0.79836774 1.0145626 4.2956 5.165628 -4.062563 -0.9276366 -3.2144566 1.3604323 3.5612154 -4.1919065 -1.9876376 1.9412552 -4.8758044 0.89449227 0.94439393 -2.3963447 -9.55286 3.182206 0.19037047 -1.7881236 3.4360435 1.7603271 0.7886444 -5.5275855 -2.6092103 0.43134803 -2.5896425 -2.1727214 0.16241674 -1.3206645 5.6906757 3.123767 -1.1981394 -2.825458 -1.4715192 2.4300504 2.3408303 0.21040902 -1.5673729 -3.4079301 0.63657105 4.532996 -2.287156 1.0602118 1.3758434 1.7257183 -3.5860007 -1.1923673 2.3493936 -2.432769 -2.8899598 2.7205286 0.42399824 2.921503 3.080797 2.214118 0.96113163 -1.7307584 -1.3134118 -1.6093024 1.2392496 -1.2427293 0.7796797 1.465307 2.9142907 -2.3397088 1.9585361 3.1006193 -0.8358701 1.0297952 -0.26657546 -1.8732377 1.6722672 2.0093334 0.6965925 1.7004148 -1.1213417 -0.6057188 1.1767621 2.0658417 0.66450244 1.4355383 -1.3234181 -1.493822 1.8099847 -5.6157646 -2.783094 -0.85414314 -2.8300369 -2.2731833 1.3033445 -1.3687867 -0.6559484 -0.5887786 2.601785 3.8739972 2.3412313 -2.2246795 0.43305328 0.1377146 -0.32785916 0.6636832 0.85110366 -2.9154892 -2.160578 -1.9021791 -1.3209623 0.9948309 -1.0362643 -0.7422577 1.2482466 0.5258957 -1.4435252 -2.0371187 1.5785843 3.5325508 1.3921725 2.6915967 -1.1202447 1.2941998 2.559394 -2.364026 0.22259527 -1.2794297 -1.6129519 -0.24064167 -4.935424 1.303784 -5.2996416 0.9272084 0.38945606 -0.38535506 1.2715349 3.195552 0.38590893 -3.9111474 -1.827856 4.47823 4.8099666 -3.858645 2.203155 2.9402235 0.7180762 -2.8843346 -7.1571665 -2.8890147 -1.9328554 4.51867 3.0049415 -4.292043 -2.4124906 -0.5572162 5.137574 1.5431501 -0.121490024 -0.47657624 6.392694 -2.9341795 -1.2361858 -6.0031247 0.60374284 -1.8760167 -0.6434097 3.154121	(+)-8-hydroxycalamenene is a sesquiterpenoid consisting of 5,6,7,8-tetrahydronaphthalen-1-ol having two methyl substituents at the 3- and 8-positions, an isopropyl substituent at the 5-position and (+)-(5R,8S)-configuration. It is a sesquiterpenoid and a carbobicyclic compound. It derives from a hydride of a cadinane.
5282156	-4.468712 11.947939 4.0433855 -2.863834 2.2417405 -33.04361 -2.7202969 3.0357354 14.759415 5.109656 5.7712555 -15.167762 -12.691927 21.649721 13.800784 -4.1989594 11.822271 -9.999314 -41.185066 18.973234 -10.802289 -22.854021 -12.972115 -12.137896 -8.928177 2.089263 0.8576475 13.733671 -0.73478466 -7.924915 1.7574546 -2.0898852 8.445816 12.999669 22.15106 2.8567789 -5.3598495 13.735803 3.9754748 -2.5939763 -15.257482 5.2381306 -3.5265138 -5.223894 -0.5428865 -0.86389905 6.8297424 4.918505 1.2237461 32.470882 13.771941 -3.1365588 13.587728 4.9639544 15.416315 2.6391454 -11.128231 5.8456645 -7.7010365 -3.3194282 0.76980436 -11.16821 -1.7323589 6.831411 -7.148685 -1.4971054 4.4929466 6.9338694 -3.9578335 -5.097643 4.047812 4.4848185 -10.015561 7.314124 -1.7533579 -12.752189 -25.533937 25.380209 5.8654437 9.475853 -7.6484094 -13.317988 -5.4267335 2.3177056 6.6304817 -2.1885912 11.440274 0.98633 18.1198 -9.272302 -1.7717392 -9.126802 -1.9377813 1.7601111 0.94210553 -6.903651 10.989691 4.638836 -5.684763 -3.3424134 10.136019 -8.028889 -23.493984 -2.3457606 17.510792 7.950968 -0.115214124 -1.2849917 5.2831507 2.422148 -13.00907 6.488803 3.9620178 -3.7074525 25.682331 -16.368 -4.556273 3.0822637 15.828574 17.40045 16.222284 4.7444263 -20.685162 -7.3751597 14.868464 -29.915176 22.027714 14.857885 -20.116568 10.4847765 2.2683742 5.6659517 -20.324533 18.433746 36.39927 12.0590105 5.4371605 -8.800462 19.605665 23.598673 -13.8439 -1.8404408 3.5796466 10.628217 37.762283 -13.622734 -10.630648 19.282131 -21.136171 3.5518026 21.330729 1.1495956 -24.835808 6.2747073 -5.8992753 11.15494 27.454212 12.803999 22.47922 -13.519162 -22.80273 1.7267919 -11.2942705 -4.494635 17.034904 -5.3943424 45.687267 12.289306 -12.772351 -4.9358664 9.479266 15.228486 16.632015 -6.9207816 -2.0242872 0.6438658 18.379452 13.055939 -7.3361573 2.3562367 -9.020031 0.935333 -20.785143 -3.5725513 5.152934 -6.8301554 -0.6193137 -7.4557824 2.6958404 -0.5297384 13.79213 4.8701797 2.5750537 9.58001 -6.9812565 8.399315 5.486906 -0.66605973 -0.6285862 -0.18326232 3.6324458 -10.600909 8.970284 18.393242 6.304711 -2.086648 -5.9727488 -1.5235629 4.052811 12.23774 0.29357538 3.228819 -10.002544 -4.856502 -2.469373 11.201314 -3.4967816 5.1507626 3.9393826 -13.119794 -2.2929134 -11.654146 -5.2903833 8.268774 -10.108 -13.871181 -3.406145 -0.31659728 8.9241905 -0.63319075 4.4497495 12.238105 7.5949736 0.636814 -8.405483 -0.18296306 12.056964 0.6062116 -16.651155 -9.936303 -4.117884 -9.245477 -6.0517364 -1.8033532 12.914447 1.4795724 5.182879 -9.41093 -5.8430586 -0.40183723 4.5430183 10.153913 -5.226406 6.76068 5.2707458 9.896722 2.8736753 -24.324425 -7.1577473 -2.5063999 -10.306573 -12.602161 -1.3211036 4.5632973 -5.677894 -6.335128 8.16209 5.801832 11.617146 3.7797813 5.9240675 -1.2711823 -0.44816637 11.843313 28.987024 16.85925 3.6616707 -3.5606031 10.49817 5.8262997 -6.3143272 -12.261167 -3.4823928 6.234762 16.952473 -15.72699 -3.9135892 -5.6161685 22.531116 6.8947225 4.5846605 -5.1961193 28.022017 -3.047021 8.264882 -20.875118 0.5334759 -7.463419 11.923313 7.9914007	Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside is a kaempferol O-glucoside that is kaempferol attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a metabolite. It is a kaempferol O-glucoside, a trihydroxyflavone and a trisaccharide derivative.
107915	-0.6417001 1.0721058 -0.9855568 -0.7284767 -1.9409211 -1.4340384 0.31129602 0.15964049 -0.7798422 -0.53329176 1.2162321 -1.5876845 0.17297435 -0.4479016 -0.4943615 -0.04508415 -0.1454523 -0.6066818 -2.876713 1.5590801 -2.33844 -1.5390444 -0.36566442 -1.5016592 -1.506434 -0.049655586 -0.34622407 1.2758859 0.1509079 -1.6827583 -0.45890272 -1.3223807 0.921943 2.6620457 1.3025773 1.7447134 0.108185545 0.69000953 0.7377314 1.5908663 -1.2351805 -0.30576664 -0.025669172 -1.2285062 -1.711925 -0.04763411 0.843936 -0.41944146 -0.6457323 1.0347993 1.5452626 0.5862968 0.4148177 1.1690972 1.4013613 1.5415868 -0.093612224 -0.06785101 -0.32905707 -0.84003377 -0.08852751 -1.2004191 1.2970971 2.5769432 -1.6976889 1.2798654 1.8792135 0.9140917 0.2537437 0.30870065 0.47084764 2.5150306 -1.2489806 -0.9209901 -0.82093894 -0.80774385 -0.54668033 0.7022838 0.6294621 1.8515383 -0.9102505 -0.5251485 -0.18057396 1.5292869 0.81236994 -2.3179526 -0.82102394 0.8605863 2.3148775 0.17430602 -0.3422261 -0.85228205 -0.16200386 1.1684372 -0.93169165 1.93045 -0.105737105 -0.063233465 -1.6242008 -0.08459203 1.4380678 -0.4176045 -1.1556093 -1.0453063 -0.23429495 -0.43710145 -1.1479033 0.71902174 -1.1632992 0.99102974 -0.11808173 -1.7067425 -0.9027879 -0.45098987 -0.7556746 -0.13710839 0.22397803 1.237335 0.18768151 0.8757556 -0.3530206 -0.22142899 -1.0066785 -0.35519683 -0.3140182 -0.85910165 2.199316 1.9771906 -0.41715688 -0.18463777 1.7526588 -0.36848828 -2.683265 1.5211252 1.6419878 0.5755043 -0.044023365 0.29576522 3.2571402 -0.52625906 -0.072145656 0.42273846 -0.268673 0.71907413 2.1234987 -3.0093539 -1.709611 1.6273791 -0.20343375 0.025905091 -0.3160563 -1.018462 -1.5709882 0.79224205 0.88817877 0.13812919 2.0609057 0.59779394 0.08977334 -0.46751612 -1.0874133 -0.011396449 -0.3089466 -0.9622388 -0.92780703 -1.8857758 3.5766392 1.2401408 -1.6517159 0.1511026 -0.8082069 1.077528 0.83113974 0.106767885 0.12898245 -1.3120456 2.0275104 0.95281637 -1.6182783 -1.9716699 1.2192994 -0.42137825 -1.825796 0.7362018 1.0846407 1.2531137 -1.7577351 0.8986354 0.6521926 0.91047674 2.112099 1.7619385 1.1008079 -1.3398058 0.12615564 -0.4223557 1.5104203 -0.026216425 0.3160536 -0.3217705 -0.8992609 0.3239846 0.65855825 1.3357779 -0.64037156 -0.2934425 0.78536445 -0.33650818 0.720572 0.5222973 -0.08816916 0.03890137 0.34326047 -0.28099483 1.8349075 0.090472564 -1.753326 -0.37413454 1.1124723 1.0389446 0.45611575 -0.038400758 -1.1333616 0.8779655 -2.068353 0.17325988 -1.0468287 0.069518015 -0.8002813 0.9526488 1.3309402 1.6844648 -0.7478989 -0.10336356 0.9847725 0.18837854 0.5261009 0.25186455 -1.0982699 0.25289306 -0.5175842 0.09698738 -0.20299521 1.1724406 -0.52166915 -1.5035805 0.39302748 -0.15064517 -2.3546183 -0.9923364 1.5105852 0.6289763 0.10000035 0.7429006 -0.5901685 -0.4524218 1.019551 -0.08397173 0.41872358 0.22010201 0.010783527 -0.17121741 -0.26529056 0.2229582 -0.5494048 -0.2585558 1.222374 -0.45337564 1.1348959 -1.0633078 -0.15074751 -0.59182525 0.47101435 1.4800541 2.2250526 -0.75154203 -0.14981826 0.26320553 -1.0295037 -0.86596316 -1.9819719 -0.17925715 -0.14797127 0.966539 1.4947596 -0.08002491 -0.63181305 0.2142257 0.37847483 0.19069134 2.399947 -0.55156446 1.2659173 -2.5340285 0.07330978 -1.158164 -0.36795104 0.24008487 1.0213237 0.19854592	(S)-2-chloropropanoic acid is a monocarboxylic acid that is propanoic acid substituted at position 2 by a chloro group (the S-enantiomer). It has a role as a neurotoxin. It is a monocarboxylic acid and a chlorocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a (S)-2-chloropropanoate.
3380	-0.2720908 8.11372 -3.3451035 -1.700556 1.3185261 -8.0502615 -9.845704 3.4199538 -2.5406973 2.2137854 6.578607 -6.872623 -0.057034343 8.020059 0.9593708 -2.2166958 2.2061775 2.4657106 -6.747023 5.35728 -6.3300467 -1.7968683 -1.199328 -5.805927 -1.9143132 -1.7720201 -1.674534 5.2146835 -1.4991549 -4.6277413 -2.3499331 -0.72223294 3.0587797 2.9025393 -0.2528546 4.9349604 3.340917 1.7636766 -0.25375158 -0.36386943 -1.957625 0.69084805 2.448013 -3.1074047 -1.8391436 -1.5499024 8.205487 -5.1975427 -0.50499624 -1.4432014 7.3147926 -0.9106645 3.3882942 4.0444765 -4.562846 -0.93768096 -1.3373631 -5.7568264 -6.8074784 -0.6581441 1.0570663 1.3803473 -1.8515805 0.1853081 -0.5879108 2.6400573 0.9771689 3.2687378 -2.785067 4.5870767 0.6197792 -0.34625474 0.8832882 -0.43371463 -1.2646602 -5.1373396 -2.734936 7.5782347 12.262021 6.0009418 3.7017083 -5.566565 0.06646603 2.5280776 -0.34715563 -3.1801398 1.2336496 -1.777854 9.447396 -3.3041275 -2.71071 -6.6329393 -0.3543256 -0.051955536 -1.8367324 3.8281183 0.5756346 -2.910963 -5.836476 2.0981503 -3.2528117 -4.485208 -5.07356 -1.5695155 1.7885199 1.848518 0.818548 -4.0967927 0.4935769 3.1175053 -4.527992 -3.3523824 -2.9854693 -3.440412 6.060413 -4.5193224 -1.3403103 1.0776186 2.260421 6.148883 3.6398346 -2.8460364 -6.719412 -3.130932 9.561703 -5.0382423 8.210037 6.5060325 0.20465788 2.7490118 3.5070288 -2.8876927 -9.442691 2.8125963 8.067916 5.4349923 0.7837539 -6.579524 2.0258403 6.1965723 0.030103795 -0.0671505 0.18047193 5.0694175 9.744793 -5.059298 -3.7270036 5.895619 -4.749395 0.8056008 8.969193 -6.9907527 -10.841739 0.120993994 -1.3420643 -2.5834172 4.4908476 1.0115614 -0.801646 -5.8171105 -0.8829391 -0.2480674 -8.644641 -0.87434715 3.3020635 -4.760836 11.428429 3.1164756 -4.6690426 -5.516285 0.35568568 -2.08552 9.605856 -3.1542838 6.833498 -4.242569 6.266488 1.6018803 -4.6540313 5.083655 7.3832483 0.22727731 -6.2796974 -4.772496 4.2544136 -0.35896003 -8.881516 6.182218 -1.3969982 -0.004679948 9.550919 -0.780913 -0.47998452 -3.7598891 -7.789101 -2.9255846 3.59092 -2.4319549 -1.8683864 0.9468423 2.482655 -9.719504 1.6683726 2.1647027 1.0490409 3.717086 1.375443 -5.2736807 6.391114 3.2859318 -2.0776138 9.485465 3.032831 6.097216 6.644081 0.55309504 -0.9084641 0.6359501 -5.365669 -2.3680413 4.7751393 -11.017633 -6.539972 -5.340399 -6.626694 -1.1641433 10.681067 -6.744224 3.6038628 -6.280802 2.1449811 10.691232 5.16 -2.3476944 -0.27635312 1.3050044 -4.199418 2.8620837 2.9650552 -0.42594382 1.0117159 -9.617864 -8.205489 3.500702 -0.20752232 -4.274003 8.335977 2.5042584 -6.570986 1.9716275 3.6014562 9.189962 7.897805 -4.20631 -7.124694 -2.33318 5.9513836 -5.8878508 1.7885587 -9.958533 0.35481083 -3.4028866 -5.9359508 4.7532825 -8.295972 -3.091327 -1.907768 1.804735 2.2311497 4.9343185 4.027371 -0.7351747 3.7649288 11.393819 13.082313 -4.652938 5.053718 3.378767 -1.0749605 -3.0677056 -10.163235 -6.284077 -5.754276 7.1605034 3.8981545 -3.3200514 2.0616143 -1.4725252 3.5044827 -0.26932952 3.7187607 2.6525793 8.313098 -4.878628 5.877104 -4.776196 2.128468 1.7832123 1.8107407 4.6493397	Flunitrazepam is a 1,4-benzodiazepinone that is nitrazepam substituted by a methyl group at position 1 and by a fluoro group at position 2'. It is a potent hypnotic, sedative, and amnestic drug used to treat chronic insomnia. It has a role as a sedative, a GABAA receptor agonist and an anxiolytic drug. It is a 1,4-benzodiazepinone, a C-nitro compound and a member of monofluorobenzenes.
46878406	2.62752 3.4624894 2.7070792 -2.9469163 -0.42651874 -5.6506367 -0.12106465 3.5640929 0.029130384 2.553727 4.924592 -3.5734072 -1.3872212 -0.6056732 -1.3975065 -3.2882662 -2.6144834 0.61978626 -3.0635545 1.3825128 -6.2505894 -4.735762 -4.980963 -3.488016 -3.0157127 2.3793535 0.8330881 1.8160398 -1.8065516 -3.1002913 -1.800448 -3.4659216 -0.1642415 2.2986152 4.2179003 1.7823888 0.43058935 3.5950944 -0.47886539 2.8918698 -3.3906932 -2.8084774 -0.68254805 -1.4386195 -3.214306 2.6787884 2.053435 -0.1766861 -2.6390135 0.6016184 6.892616 -1.3043746 3.0002882 1.9856576 3.593327 -1.8300108 1.1692424 -1.7655289 -3.2377658 -0.8676185 1.2117002 -2.0916674 1.3876308 2.1588604 0.027023446 2.1836913 1.7045617 -1.3806419 2.2067244 -0.7733189 0.69128716 2.4898548 -3.413859 -0.3033328 -2.5176864 0.4691293 -3.9701693 0.40570435 -0.40628856 1.8743023 -2.038367 -3.8665059 -1.0329419 -0.84105 0.20371518 -1.7735393 3.409686 4.065116 1.6078013 2.1158845 -0.9589672 1.2696681 0.10938195 -0.94391346 -4.0047264 1.6221892 3.3977048 -1.1520749 0.35969025 0.28633517 3.1168354 2.2027726 -2.7129672 -2.2158978 -3.2463012 -1.6744385 0.31730428 -2.2490711 1.7270706 3.353207 -3.5077672 -2.2060776 -1.7637728 1.4590759 4.948506 0.6071024 0.63088113 -1.9262415 3.4552333 1.474359 5.4320126 -0.7249335 -6.70469 -0.40394792 0.5876503 -4.3494797 5.17083 5.401 0.3413552 1.4029115 3.9122396 -0.21674213 -3.5241725 2.3181937 3.079467 1.2105517 3.7736878 -0.9369861 6.0988727 -0.23325688 -0.013404578 -0.27474058 0.51391387 4.388946 5.126075 -3.9671135 1.4826112 5.304246 -1.6026192 1.3719223 1.6466602 2.2685764 -4.8703246 -2.689784 1.0500904 1.5753939 4.118822 3.4921048 2.8864622 0.3477869 -3.473076 2.2380078 -2.4559622 -3.1251411 1.8472886 -5.063243 3.6593223 0.9907943 -5.5109115 2.3514361 2.2015622 4.2635374 1.2274731 -2.2336516 0.010215744 -2.4305155 5.620831 2.6236196 1.8926384 -5.133911 1.7309334 1.468728 -2.6211872 -0.74614036 0.39362633 -0.8120067 -0.6409426 0.30179325 2.2533271 2.3233788 2.7303333 6.7487984 0.021919265 -0.5728721 -4.914172 0.72624886 1.0189712 0.68282187 -1.3748672 -0.32163978 -5.8477216 -0.79567206 2.6246583 4.0231347 1.1096861 0.41303405 1.1597357 1.2559556 2.7847295 4.164234 -1.3508962 -1.593221 -1.5229269 -0.87129927 -0.4680381 -0.02660039 -1.7766106 0.8382214 3.9327137 1.1260544 -0.8743551 0.51924735 -1.9598967 1.338412 -4.4508743 -2.8636384 -0.71292543 -0.85768795 -2.534369 1.5050156 -1.4279983 3.7781267 -1.9863602 -0.71589214 2.1848047 -1.467934 4.321296 -1.9665228 0.2618147 0.6085282 3.2950928 0.45118394 -0.65860474 -2.784937 3.6623898 -1.3874505 -1.2869917 2.0178819 -1.0540946 1.1876519 2.591401 0.85888183 1.1476411 1.5274862 -0.7135606 0.87683135 1.3927014 -5.3313656 1.2337826 -0.76744324 1.3962923 -0.95736676 1.7655207 -1.2880301 2.9771795 0.33259493 0.69023097 -0.023274 3.48879 -1.6033123 -1.016316 1.9412414 4.0476184 -0.09746671 5.2677054 1.4896915 1.7789526 -3.8413932 -1.5020934 -0.20616284 1.0100011 -2.4968972 -4.494815 -1.5348225 3.619992 -1.9295927 0.4097962 -0.9245003 1.5623324 -0.26728287 5.7058296 1.7926672 1.5823696 -2.905161 0.8885362 -2.3818638 -2.528624 1.6032448 3.6130495 2.4866924	O-phosphonato-L-homoserine(2-) is dianion of O-phospho-L-homoserine having anionic phosphate and carboxy groups and a protonated amino group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an O-phospho-L-homoserine.
135440045	-2.2816422 16.10084 0.26802057 -5.2121468 -1.8302511 -23.153545 -5.540936 7.909235 3.6260314 3.6524658 9.354848 -16.283852 -3.9077027 13.960236 0.68661666 -5.928908 0.5117813 -2.1015878 -29.095137 11.92277 -19.09868 -15.655165 -12.164313 -13.18626 -11.517977 5.525114 1.945177 13.447705 -4.5919447 -15.426308 -0.28441352 -9.100126 3.236322 15.086084 16.975008 8.49281 -1.5225033 10.46138 -3.8823261 4.2006416 -8.2040415 1.275367 -4.23665 -8.0374975 -11.736038 -0.8940058 6.195542 3.8571687 -1.3948276 13.485859 16.505955 -2.1857364 9.089133 8.562613 11.0790205 -4.2194986 3.2058482 -0.6215615 -11.584871 -4.7211337 0.8165107 -6.6960897 5.8907976 10.985734 -6.169831 1.5357251 7.94505 6.2600765 0.7921639 -2.654191 2.8386207 9.721235 -16.198997 0.34452045 -6.413161 -2.7279062 -16.051655 12.241118 6.5049815 12.857653 -7.707703 -13.452097 -1.0488318 6.869656 2.1564953 -5.8710203 10.615712 8.5156 14.599834 -5.949075 -6.1633244 -5.83155 1.2003883 2.443392 -4.3117037 8.723714 7.272808 -0.40163758 -4.516487 1.0112355 7.889024 -1.8041737 -16.355837 -5.640984 5.427445 -2.7221966 1.5273412 -1.4179096 -0.03097276 11.062714 -10.356178 -7.8959312 -10.132558 -4.781815 18.926062 -6.0446544 1.7931266 2.7213452 12.034824 12.198388 12.697021 -0.1283389 -21.09824 -2.6560185 11.642955 -18.623331 23.722826 17.22177 -5.964939 10.943287 12.457012 1.0565541 -19.3753 12.9542265 24.6659 1.8475528 3.760505 -3.0335598 22.470972 11.145659 -4.3255033 -5.8092995 1.4720632 13.0947695 25.726173 -13.689991 -4.603133 18.443275 -14.147565 2.3094325 12.117711 1.0278041 -28.72851 1.6715472 -1.1810164 1.6417332 20.145775 11.960832 15.860453 -11.066354 -14.811797 2.1174617 -16.0996 -9.795662 9.683032 -11.653385 28.578611 10.137123 -10.860958 0.49716187 3.0611556 10.511146 11.001811 -6.515997 -0.66073775 -5.605022 19.88184 13.535107 -4.7042017 -8.257627 1.6696588 -0.94552165 -11.051662 -0.40704632 11.372197 -5.282404 -3.546047 3.1572852 7.240013 2.891248 17.348999 11.900143 0.56833035 -3.281664 -5.9937253 4.70359 3.2493317 1.4224794 -1.5217886 -3.0041575 -3.0662916 -7.93277 9.692738 13.528038 7.5392804 3.2903895 0.9504885 -3.5557942 9.022636 7.5235825 3.852082 3.2022326 -1.1042988 4.362275 2.4902465 9.48676 -3.826628 4.649505 4.8147 -4.5860386 0.2646373 -14.818868 -8.542604 4.049449 -18.988178 -7.2837768 -1.6302046 -4.7459154 -3.2138736 1.5459317 -1.1891692 12.04142 -2.6465852 -4.0500746 3.701107 -3.1966145 12.9295635 -1.8869717 -3.9539566 -3.1629663 3.693826 -7.749905 -2.930479 -5.2068443 11.179625 -2.4831767 2.3077526 -3.2609673 -3.6048334 3.0279198 12.495819 8.676103 2.1060596 9.730107 -3.0312145 5.7146845 7.2318377 -15.607022 -3.2286365 -2.4499671 0.19510923 -8.478346 -5.4235024 1.715058 -2.671155 1.410893 4.012959 3.0976186 11.4954405 -2.041038 2.6912618 0.67349094 2.185051 4.8612576 23.200119 6.2512918 5.9682727 -4.44709 1.4422381 0.3905161 -6.803477 -7.867372 -6.717849 7.140577 17.178545 -7.586714 -3.5546608 -2.2556908 13.108043 -1.7208178 11.273374 -3.2778797 22.086422 -13.670375 0.68655443 -16.430765 -5.9343023 1.6126448 6.155748 7.8905005	5-methyl-5,6,7,8-tetrahydromethanopterin(3-) is trianion of 5-methyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5-methyl-5,6,7,8-tetrahydromethanopterin.
24848263	7.9134374 8.406286 -4.660656 -6.007911 -1.3991821 -2.1061285 -6.488088 3.3042276 -4.667939 4.801154 3.3694644 -3.607369 3.18802 8.593458 1.3513021 -2.211541 6.380679 2.262481 -3.4873245 4.5796723 -1.6314203 -1.435386 -5.147062 -7.1300673 -1.784329 -0.066290006 0.17382728 10.442183 -4.2608724 -3.6721058 0.27683675 3.3541949 1.9287558 5.5354486 4.2296824 3.2383952 1.3514549 3.7082758 -3.094532 -0.9279079 -1.9431577 1.4762787 8.013656 -1.4437532 -2.1904874 -0.057954233 7.3565993 -5.927667 -1.1904001 -0.6875963 5.0267296 -1.4894116 4.9602084 3.1365824 -1.6243161 0.75172853 -0.9839797 -2.8519144 -2.2705107 -1.7367448 1.0781814 -4.2349043 -0.68119717 7.6659737 -3.8947256 3.5865438 -2.9472656 -0.24907169 1.2806351 0.9612298 1.7313217 5.5338736 -5.160573 -4.117596 -2.1395862 -4.201571 -6.967102 6.57351 9.028276 5.591642 -0.7176712 -2.1291966 1.6500788 5.0822754 -0.4498527 -2.8422766 1.6116261 -1.3498278 11.914625 -3.3720791 -3.9055285 -2.915725 -1.5522023 4.614465 -2.908896 3.8555036 -0.59257704 -0.21541017 -2.7946517 1.5353546 0.88202024 -10.923332 -8.395056 -2.6957812 2.583108 2.7262893 -4.482152 -6.3448277 0.012093611 4.567883 -2.8984091 -1.3453373 -4.843998 -1.7687955 3.175807 -5.129908 2.147912 2.5648687 0.21433616 8.395105 4.1755576 -1.8390379 -1.333867 0.20505276 7.6960964 -11.983338 10.886662 2.491299 0.86324084 6.546523 5.8718743 0.08295007 -10.896642 4.601446 9.266054 -0.11551856 1.726188 0.62186015 4.9417973 6.7032547 -5.6355076 1.7285264 -0.38533476 2.883054 6.1013618 -10.122932 -3.4820995 7.176589 -8.710181 3.9015996 1.414391 -3.5139122 -7.226389 2.2703955 0.7137104 -3.54239 3.2792008 4.199082 4.171606 -7.411278 -3.6453664 0.042786624 -9.634811 -3.7074404 -1.2045867 -4.8654904 8.624629 6.816125 -0.2291093 -1.7056339 -2.0986733 -0.3597083 6.7651353 1.0322387 -0.9738617 -3.383112 4.0339274 5.3471746 -5.5428905 0.38543308 5.5785956 2.8912482 -4.8752975 -3.7497988 5.4531403 0.7689673 -5.3075237 2.2766426 -2.541078 1.213545 10.493068 3.0841663 2.7409766 -3.0635662 -4.5230627 -3.471014 2.6002212 -1.7665379 0.18491204 1.2787563 2.8593955 -6.619352 4.04537 4.3642626 1.2272892 2.4796555 0.904317 -2.0503762 4.0045877 5.369943 -0.806998 4.858095 2.1456487 0.9845804 5.6384177 1.2924159 -1.2328143 -1.8089802 0.09080635 -2.5785449 5.115717 -3.3054583 -6.251689 -3.3570523 -7.709833 -1.958111 3.1209247 -1.4922333 0.3750934 -1.2709869 2.424632 4.9318438 2.9857256 -3.4251335 1.0542423 2.7741156 -2.5506923 1.3774405 -0.0060683787 -2.049048 0.93804526 -6.8235526 -3.876123 0.08554949 -5.482188 -1.3580787 3.854854 3.1595328 -5.515452 3.294161 2.8789465 6.0222845 4.424581 -1.5022714 -2.19259 0.77643204 5.6042686 -3.932084 1.5329449 -7.3759265 -3.244471 -1.3175926 -6.5545077 1.5618125 -5.530605 -1.2633107 0.3444404 0.42320326 2.8600252 5.142312 -1.2943506 -0.33788654 2.3962274 6.341076 7.162833 -6.783263 -0.418484 2.6692407 -4.6098433 -2.6334567 -9.252417 -3.2418911 -5.0768776 3.021731 0.8930044 -5.050376 1.7619491 -0.44105083 4.396023 1.4690677 4.1487255 0.06815809 7.0542936 -2.0200145 -0.5489395 -9.268015 0.36806166 2.1922007 0.1550459 2.4292655	Tiagabine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of tiagabine. It is a conjugate acid of a tiagabine.
121232642	-0.89896333 1.4813805 -1.2330749 -2.187344 1.9888899 -3.3612216 -0.20176981 3.252692 -3.1984823 2.0482879 2.3235075 -7.2803817 0.4320845 -0.042511344 -1.345337 -2.5390768 -1.4334426 0.8715202 -7.1930447 1.5326774 -4.8311396 -2.1703382 -1.4004496 -6.8254166 -1.3133079 4.899227 -0.9812869 2.6043751 -4.026093 -3.7193093 -0.7009799 -1.5083838 1.2521853 5.009201 3.3433537 2.283165 -4.5359325 6.9281764 0.60803866 4.5169764 -1.0419254 -3.9156363 -2.6223621 -0.0024148524 -7.056278 -0.3187545 -1.4794396 1.7717246 -1.9409316 3.7242475 2.7897687 1.8162181 2.3233132 3.4931254 3.5314636 -1.7426898 0.791712 -0.17816226 -0.13344565 -2.993723 -1.3367273 -5.0972695 2.9294305 6.209528 -0.11182858 2.0834713 0.24881366 0.99722797 0.18303303 0.50485635 1.3925706 0.6312958 -4.210166 1.8897799 -2.157804 -1.130505 -1.3635741 1.4435313 1.373807 2.4314365 -3.5558817 -1.3640876 -0.53939223 5.0249887 1.8190247 -1.0744237 1.195288 3.1250596 4.8887944 -0.92240596 -0.45586085 2.4655364 0.9868702 0.9125459 -1.474878 -0.53629833 1.939128 -1.5486554 1.2267172 3.922176 3.401976 2.9905024 -2.3227112 -0.058279634 -3.4552734 1.4037046 1.61041 1.2644734 1.6873391 4.0357327 -3.4502432 2.7125223 -4.713973 -0.9943355 -1.1455406 -0.37082642 0.9606678 0.73031634 3.5731587 5.1294913 4.8905263 1.4375091 -5.238221 -1.9401225 1.5219959 -5.8117843 5.6152844 4.6704245 -0.25692335 2.3625278 6.480694 -3.614237 -0.899966 2.4736886 3.4804804 -1.5942 1.4637171 1.1434004 7.6615787 -1.1826637 -3.7575283 0.7916334 2.7372077 4.25182 7.692816 -5.806722 -3.379616 5.498198 -5.215201 0.61826277 1.5025046 -1.7310395 -3.9387379 1.7118452 -2.3297114 2.0863483 3.684081 4.8144674 6.4959693 0.23837623 -3.9354763 1.7803253 -2.917053 -3.56089 3.8912718 -1.1239928 4.321556 4.74382 -1.2157255 1.7417085 1.0086728 4.202138 0.4148035 -0.22475398 0.40058377 -1.5648514 9.456247 2.7256522 -6.126624 -7.5835347 1.8616425 0.75097346 -2.957612 -1.5938841 5.617772 3.5100567 -3.0904577 -0.9684977 5.386781 4.013366 5.107417 6.7870417 0.10175254 -2.5221775 -2.1834154 1.6403652 -0.6683547 3.6465287 3.2112625 -1.2954926 -5.7694335 -1.3437543 2.2428863 1.8323827 0.062207982 -3.948237 0.21953791 -0.5138141 1.9106503 1.4149579 -2.2353122 1.8287876 1.8511558 -2.722338 1.7354853 1.0024946 -4.0902185 0.3892035 4.7266383 -2.174812 -2.6297734 2.1192565 -3.1567388 2.658822 -10.297565 -0.5416204 -3.1170907 -1.1554986 -4.2427487 4.587757 -0.9072302 4.0178366 -3.641 -3.4145663 1.2095776 1.7254989 5.1867957 -0.4684585 -1.1026413 -0.2933437 0.30369473 -1.4570915 1.6157062 -1.5142001 -0.1509249 0.019742176 1.8374258 -2.5503948 -2.4412205 3.2086682 2.685526 1.4648778 -1.2191116 3.4746447 -1.0404552 0.6779708 4.5707855 -6.3326454 -2.0779176 -1.509004 0.44577008 -3.8846128 -0.8295149 -1.9842079 3.2568445 -0.087259814 3.534624 -0.92981577 4.356758 -1.2775183 -3.3505006 -0.9939445 2.7957158 3.0038779 1.8419187 2.842091 -1.6536374 -0.59047294 3.0736358 -3.3814094 -4.7363615 -2.4762416 -2.4175358 -0.9866244 6.317075 0.19902399 1.517158 0.53227854 3.8326252 1.5292581 6.9296494 -0.61025304 2.8690267 -1.268772 0.5664177 -3.9094167 2.276708 1.1289855 2.8146865 2.2238998	Pentahomomethionine S-oxide is a sulfur-containing amino acid that is the sulfoxide obtained by formal oxygenation of the sulfur atom of pentahomomethionine. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a sulfur-containing amino acid and a sulfoxide. It derives from a pentahomomethionine.
6171	-0.31968334 4.083254 -1.4114741 -1.9637555 -0.88092345 -0.94076365 -3.5399504 2.448967 -0.46253216 1.6617022 3.8846025 -4.092936 1.1472471 8.436492 2.3169506 -1.7089448 4.5547166 0.11913925 -7.956312 2.362011 -2.2407844 -2.9429524 -1.4232942 -2.4887357 -2.439588 -0.15286773 0.92548335 5.991556 -2.2318358 -1.6080526 0.88659716 -0.3024264 2.679968 2.4590905 3.2651625 3.723338 1.9872681 2.305942 -0.28938448 -0.18200949 -1.189506 -1.1453824 -0.343673 -2.9467244 -1.2772859 0.60758567 4.4050035 -2.2157032 1.1814226 2.267661 2.2351596 -1.4542181 2.307703 1.9502225 0.31336302 0.90795314 -2.1737409 -2.0136461 -2.8814135 -1.6272013 -1.2507119 -1.6001872 0.8525445 1.884975 -1.456014 0.52969193 -0.15401576 2.3741786 -0.11111118 -0.1561783 1.156411 0.63335586 -2.054171 -1.2737904 -1.334263 -0.10514252 -3.1882982 4.4076734 4.4330425 4.4747787 -0.67576563 -2.0730665 0.8431826 0.6711651 -0.76353824 -0.038299665 0.7279084 -1.0050992 4.598315 -2.1865 -2.587404 -0.987209 0.93127346 -0.78346497 -0.009885207 1.5056856 0.9523679 1.5939987 -2.399073 0.2089349 0.9363086 -3.7883449 -4.3958464 -1.8202426 1.0326446 -0.32345188 0.9632819 -0.30402583 1.831107 -1.1505377 -2.350316 -0.07626139 -1.7032984 -2.917178 2.7208078 -2.5787663 1.1131274 0.9021493 1.4526303 4.4224105 2.581897 0.40643814 -3.4454033 -0.82086504 2.7082973 -3.7137635 4.672581 1.0007354 -0.67624825 1.6631274 2.4804063 1.0059791 -4.7301126 0.71256614 5.3522263 2.0245485 0.5079799 -2.3676279 5.245818 5.368699 -2.025576 -0.540719 -1.1203765 3.2320807 3.701129 -5.314523 -1.7873392 2.2835166 -5.203499 0.22392252 3.829191 -0.91395587 -8.362028 0.41212994 -1.2776219 0.25400504 4.114772 2.1044085 1.9081279 -3.2646317 -2.4662676 2.4215808 -2.3631766 -2.3189774 3.1695015 -2.5156918 4.4699693 2.3039706 0.23546663 -1.4335951 -0.96023935 0.8477044 3.9676733 -2.208706 -0.31719902 -0.869615 1.9181334 1.2298354 -0.56571764 -0.22955146 2.089621 -1.981728 -2.545021 -2.2498822 2.7783983 -2.6717148 -2.2403789 1.7115743 0.07031345 0.042921774 4.4982996 1.8265667 0.08743454 0.021280348 -1.7100099 -0.27107322 -1.1250255 -3.1203647 0.014500953 -0.56389266 1.4196376 -3.6376903 1.7287662 2.1813743 -0.43009877 1.9453624 0.45730573 -0.66849476 5.082915 2.680606 0.23649015 4.229374 1.8184438 0.7431628 0.75696266 -0.74302375 0.84739494 2.8877206 0.5959189 -1.6482412 -0.13107714 -3.28444 -3.4134665 0.9702643 -2.9185884 -0.8207672 3.4545636 -2.5218968 0.8528723 -3.2590559 -0.25402167 2.7975743 0.44260323 -1.6963242 0.11994591 0.14653671 -0.880656 -0.5687369 1.1755553 0.00093227625 -0.34625226 -3.7048256 -1.8491637 -0.88439506 2.664906 0.24926563 0.9100431 1.7218908 -0.37970006 1.2546158 0.48093426 2.3661318 2.609982 0.07790049 -1.5379083 -2.234656 2.2132368 -3.945829 0.67157876 -2.4018683 -0.7602987 -3.6467032 -2.3727732 0.9124266 -3.0923953 0.6812383 1.0105441 0.84240454 -0.07671866 2.0691411 0.96528655 0.58102125 0.9500568 3.330029 4.158556 -1.7313068 2.6188595 2.294433 0.955373 -0.2736295 -4.5661783 -1.7628549 -3.317176 2.7756362 3.555749 -3.6971934 1.103446 0.383989 1.9447745 0.16752186 0.7435459 0.5631921 3.8504577 -0.821223 0.18871102 -2.2163558 0.32414782 1.2083303 0.5897479 1.108948	Pyridoxal hydrochloride is a hydrochloride obtained by combining pyridoxal with one molar equivalent of hydrochloric acid. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a cofactor, a human metabolite and a mouse metabolite. It is a hydrochloride and a pyridinium salt. It contains a pyridoxal(1+).
11608497	2.9929128 5.497327 -3.67403 -0.1653662 -3.2156785 -2.7211199 -4.888957 -0.3333801 1.1364225 6.1159863 1.7797424 -2.6083198 -0.32234192 11.528291 0.91460484 0.38859624 8.241483 -1.9488006 -7.928514 5.895398 -4.839109 -6.5261517 -6.4775853 -1.3743927 -4.91409 1.3657949 0.31363475 9.739386 1.5881664 -1.9785038 1.9552128 -0.83548635 -0.36035264 4.034098 7.861072 -1.1051584 0.13805035 2.7641675 -3.0576503 -0.6617037 -3.907173 1.9724633 5.9868875 -1.453175 0.5707114 -6.4427185 2.293861 -2.5081563 -0.37127388 4.8827534 5.417476 -2.3372662 4.1181436 0.6534344 2.6139028 3.8815172 -0.93415654 2.7988555 -0.8732982 1.5206802 2.263719 -2.9891758 -3.1510541 5.812101 -0.60742646 -0.14229003 2.666699 5.354032 2.192386 -2.539654 -1.0499573 1.2307074 -2.523654 -2.3081634 3.300156 -4.137504 -3.6469347 8.4506235 4.8565907 4.2301307 -3.0929992 -1.4992595 2.3058538 4.7448664 2.5608191 -4.4649115 3.2829475 -4.3747125 9.774723 -5.146447 0.5872659 0.5350771 -2.2913194 1.4848696 -3.7325997 2.0988443 0.1259025 1.697414 -0.7912061 -1.2920704 2.290827 -7.5057874 -6.9932137 0.6521524 5.6328773 2.2865021 -2.5888922 -3.6725945 -2.4089468 2.4262912 -3.9337933 0.72818327 1.7271302 -0.9801695 5.050589 -4.9866204 -0.5237263 -1.1166968 5.708566 3.5334663 1.4440182 1.4152011 -3.2678952 -3.6344395 5.2493925 -7.5372543 6.730585 0.58346426 -3.2109735 6.355115 3.3174179 1.6217484 -8.163132 2.2074318 8.941511 2.499735 4.311302 2.6080434 4.9957237 7.2819114 -2.6323276 -1.4529778 -1.350882 3.935328 2.3883886 -1.7080003 -2.4566112 4.5655527 -6.3705077 -0.44436342 -1.1645893 -1.4599994 -7.9669795 3.2763693 2.0053134 -3.4147477 6.042492 2.8540175 2.3289099 -4.63337 -4.4900436 2.1171937 -4.1648927 -2.7033482 -3.0495224 -1.4394579 6.094579 2.5126622 -2.9563704 -3.0969722 -1.647037 2.8731484 2.7043922 0.4283392 -2.148101 -2.9029505 0.018314876 4.9610677 0.76671267 4.5209255 0.15586708 3.5959349 -3.7221262 -1.342905 3.2848206 -3.4776387 -2.8361268 0.6562916 2.7643833 1.3845296 4.246024 2.950542 2.315212 -1.1966765 -1.0344021 0.65983 3.457421 -0.7314473 1.8298869 3.3828096 2.2809818 -3.485938 3.6305113 6.127804 1.3255012 1.8404452 0.97307366 -2.4806144 1.5573814 3.5866153 2.145592 1.1193215 -0.523685 -2.9519784 0.4223132 2.8656096 0.5847259 -2.4790945 -1.0408968 -1.5204648 2.1857624 -4.533244 -2.2094574 2.3677692 -2.0764399 -4.780089 -1.6692876 -0.9455325 -0.89021385 -0.13295573 1.0159321 -0.3966964 5.937624 -1.5751599 0.8380424 1.1191753 2.5018733 0.5174708 -0.008758487 -4.959647 -4.0758333 -4.5916996 -4.109253 0.73796594 -1.2479416 -1.5249261 1.4887406 1.1219943 -1.5090528 -5.023 2.7162116 3.4145932 -1.0465953 3.8893263 0.92952543 4.4394426 5.355906 -4.8981333 -0.37167516 0.76143384 -5.8019505 1.0267091 -4.0477805 -2.3552213 -7.6262655 -2.0529416 1.4140362 -1.7414924 2.5195925 2.3751786 -1.8338928 -1.2117702 -1.8186917 3.051802 2.9524288 -3.9227293 0.6236654 0.92712235 -0.08908263 -3.5455024 -9.49182 -3.0680733 -1.4329925 3.4789495 1.3020844 -6.774101 -7.2077856 -1.7146297 5.41796 2.2622962 -2.2371056 -3.071938 9.143352 0.91000795 -1.924676 -8.762928 3.082726 -4.010225 -2.199677 5.950625	Eunicea sesquiterpenoid 3 is a germacrane sesquiterpenoid and a secondary alcohol. It has a role as a metabolite and an antimalarial.
71728408	-4.956355 8.111125 5.012676 -1.4075849 0.6082785 -25.615892 3.3619866 -0.6553954 15.08327 6.551408 0.10824731 -6.486123 -11.610266 6.0927653 6.2101197 -3.7564156 6.811029 -12.336332 -29.572002 14.314035 -7.3989763 -20.366785 -15.047812 -6.9445653 -10.333953 2.3519666 4.6397567 8.083134 1.7963482 -8.537881 3.5201426 -3.1664486 4.0995336 11.654039 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.83428746 -13.337427 6.024906 -2.0362947 1.4981014 -4.4986415 -0.004717335 -1.0769062 9.974668 -1.8856939 27.357178 9.783368 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.7517495 13.490626 -4.584091 -3.7552876 6.6704764 -9.2943125 2.68509 6.6582565 -8.997617 0.8906677 6.90243 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957155 4.747697 -0.79038644 -8.881934 -22.732826 13.487687 -0.31028917 2.82367 -13.293354 -9.887863 -8.037347 4.2487574 7.9410944 -3.8129115 11.709257 3.644156 11.226465 -3.7008882 -1.9309231 0.49266824 -0.3122954 6.442786 -2.9663703 -5.651946 11.8098545 3.638749 -0.53201485 -4.7816215 12.958442 -0.9578761 -18.37681 -1.1677315 11.124529 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.615937 3.939273 -2.3972685 18.63549 -12.817228 -5.1573186 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729334 -24.354027 21.824532 11.18357 -15.60464 11.257681 0.54571223 7.1940475 -17.730225 22.747013 26.90091 5.0258827 5.823395 -4.6629076 22.806747 17.912113 -10.264707 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686739 2.357654 10.459352 5.33724 -13.343933 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.67499 -15.675987 0.27128237 10.221562 14.771436 11.504003 -2.3691034 -4.4036617 -0.15077193 18.951862 18.426796 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779517 1.0429627 1.3834078 -4.340349 3.0244102 -10.0503645 5.018941 -0.65269923 9.544186 6.772223 3.7283998 8.288073 0.8703673 9.529584 3.0175486 1.7790236 3.1550963 3.2426007 0.3147776 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.6065607 0.8984368 -0.24386144 10.032387 2.6191208 -3.27968 -8.916223 -4.641253 -6.2198725 11.32622 -3.8611224 -0.1729182 6.8063073 -7.090293 -2.4803095 0.6269701 -2.473406 13.039025 -5.8961697 -11.714988 -12.208285 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601089 2.405508 -8.785032 -4.2295365 -2.2563262 5.1177073 4.639448 -8.071118 7.3378763 7.558364 10.061698 0.7078283 -18.551647 -7.8686614 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004793 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.51759 0.63512284 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658255 9.897803 9.07403 -0.8350576 -2.4357896 3.9907255 0.69037354 13.142958 -12.096895 -7.1040807 -4.105922 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.03541 -3.535273 -4.255344 11.556312 5.516659	N-acetyl-beta-D-galactosaminyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannose is a linear amino trisaccharide consisting of a chain of N-acetyl-beta-D-glucosamine, N-acetyl-beta-D-galactosamine and alpha-D-mannose residues linked sequentially (1->3) and (1->4). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
134692039	0.3592734 7.7199607 -2.8014581 -2.6017752 -10.492213 -9.40748 -5.376837 -3.5173857 0.8265765 5.017844 8.092897 -4.250621 0.7301598 8.945964 0.5510526 -3.1231298 9.805438 -0.08781654 -17.543318 6.3327665 -4.9231806 -13.730696 -6.0704913 -4.0973396 -9.185921 0.9427916 2.6258018 15.298168 -2.0510523 -7.5983934 0.12531416 -4.2323337 0.38632944 8.650466 14.444917 3.1902258 -1.9129565 3.5992377 -2.9071376 1.6506108 -1.2313693 5.0530186 3.438265 -6.7649145 -2.697627 -5.78484 -0.0008815117 -1.5451164 -0.93977195 4.598134 10.8498125 -3.208514 6.2702665 4.0794272 3.0431542 6.145864 -3.0574157 2.1159668 -3.1926284 -1.8485776 2.7666006 -2.9334433 -2.5373423 12.43811 -5.040247 -0.09524894 8.593995 9.795906 4.907532 -5.930626 1.0131539 6.6764407 -12.183742 -2.4448047 1.4713572 -5.61882 -10.707083 11.663014 6.4772267 9.190831 -7.1546707 -3.7913115 -0.6971355 8.204694 4.030985 -6.1327734 -0.81699455 -4.3503094 12.638701 -6.0714397 -0.5999649 -0.5504603 0.51010174 3.6152546 -6.5165515 6.581224 3.317492 0.65075856 -1.6161294 -2.9265563 6.591631 -11.172096 -9.701221 -3.1129076 7.604219 4.511454 -2.2961543 -5.793073 -2.9436746 7.2168593 -6.0632463 -0.7280983 -5.173791 -3.8817787 10.575985 -4.801258 -3.2492118 0.8875266 7.354069 7.8219275 5.386495 -0.9287425 -3.721434 -2.9272127 9.241212 -17.726753 16.233322 7.5072546 -4.897916 9.091964 5.132824 -0.24077186 -14.527166 9.016726 16.999481 1.6771549 4.6617045 2.5350003 12.835718 13.333957 -1.1616976 -3.729567 -3.3943024 8.182278 8.31199 -11.71819 -7.1695786 8.905921 -6.321699 -4.7528763 -2.8663635 1.0338289 -15.238262 5.1868744 3.4453497 -4.306101 8.350552 5.689328 7.2666593 -9.338379 -9.985732 4.903584 -4.7633615 -5.5640774 1.4564211 -3.9698749 14.810748 9.590825 -10.649841 -3.312758 -0.1439343 10.481671 2.492027 0.7273588 -4.0573697 -3.873001 6.2393103 9.382353 -0.16143286 0.51483095 -1.1301755 -0.9714389 -11.537345 -0.79071987 2.9714034 -2.7798572 -9.52595 5.3173413 4.427945 1.5218786 6.345174 7.9607487 5.8585935 -1.8779423 2.6930008 1.2780077 12.587912 -2.4091797 2.8929005 3.2292268 0.74250567 -0.63385534 3.4776855 12.581342 1.5122017 1.58887 4.9609127 -4.4323373 4.838357 2.1860602 1.3884474 1.0939659 0.27289906 -6.7076163 5.6770544 1.2136898 0.8070087 -1.6744999 -0.29450786 2.158571 3.7899811 -3.8506775 -5.0197234 4.3683453 -9.390101 -2.1276658 -0.80738044 0.6986872 -1.634868 2.5456092 2.40795 5.520894 3.3586676 -3.535623 1.171228 -3.1500094 2.6074631 -1.3529351 -6.6679444 -9.634061 -1.3118659 -3.1388154 -7.991224 -0.62366253 1.002568 -3.2133427 1.5042732 1.3991544 -5.301251 -4.415497 7.7871056 2.4503844 -3.5480165 4.5056634 0.27657655 3.3153605 7.1227403 -5.838001 0.4072461 -0.031759128 -6.1197824 -4.561251 -5.6570435 0.8563369 -5.2280207 0.15096438 4.3328133 0.9416823 5.5830407 -1.6753056 1.7048467 -5.040709 0.7173284 8.1386175 6.3209124 3.5386708 2.961666 3.9975414 -1.1068794 -1.2037027 -15.804527 1.3929235 -4.5344257 6.7170706 4.5761127 -4.35394 -9.216886 -0.8310563 10.697512 4.900756 5.680005 -3.1860602 15.053653 -3.141365 -2.5084996 -13.399401 2.234658 -3.6274788 2.876099 6.8569117	Nocamycin I(1-) is an organic anion resulting from the deprotonation of the enol moiety of nocamycin I. The major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a nocamycin I.
5231987	1.3318702 2.453595 -0.06844081 -4.4425 1.4359777 -6.5724607 -3.3864436 2.7083962 -3.6673462 4.0015864 4.52304 -6.8426995 -0.01684596 -3.665105 -1.679786 -4.54764 -3.4737492 -0.7406926 -4.6936717 0.28012577 -4.4342184 -2.8284965 -4.4105177 -3.6204112 -0.47924086 3.44413 0.675349 1.5658295 -1.4661162 -4.09474 -0.41356277 -3.1658168 -0.92568874 3.0642912 3.6295156 -0.4748352 -3.164207 2.7260566 1.8667017 4.2694774 -3.6555202 -4.1120033 -1.6001312 -0.06457274 -4.6915526 1.0690062 -1.2599989 0.9083413 -3.7433593 3.3390112 4.2207303 -0.35055584 2.1009133 1.9203762 2.5984218 -0.8770894 1.4293418 -1.3700024 -3.329912 -1.1968323 1.7895199 -2.0588086 2.3454154 1.5872593 -1.9776225 3.4779587 2.0615668 0.82010967 -0.37607753 0.2607847 1.8267349 1.9471605 -4.9821787 -0.77489895 -3.5271244 -0.2908789 -1.2071122 -0.82342917 -0.45740652 5.142287 -3.509576 -2.8893702 -3.6244135 3.7414012 1.621104 -2.5168242 1.8823005 3.2577167 0.8380772 2.8283267 -0.7946915 1.9029453 -1.7685925 0.10533187 -3.1032994 0.42272443 -0.21470098 -1.3299234 -1.0644953 0.7802819 3.0695543 1.4035188 -3.274181 -1.3445251 -0.44650945 -1.5189077 1.9513204 -1.3036017 -0.26719996 2.0309253 -2.3492455 -0.33601603 -2.0476391 2.0159106 4.7888503 -1.5439572 3.4785998 -0.25371182 2.9446914 2.9829183 4.6310244 -1.4806647 -2.9768715 0.22506298 -1.2919399 -4.0738354 4.6578503 5.42316 1.2680761 -0.2551518 5.9629292 -0.79792225 -0.991941 2.7863343 1.3984631 -0.9301511 0.86836594 0.29691026 6.804808 -1.4087315 -0.4863639 -1.880129 2.8928676 3.200824 4.1887207 -3.4633596 0.2467835 4.3253927 -3.5933251 0.6718925 0.7737188 2.365595 -2.875644 -1.5252607 0.7996834 0.4729592 4.9179416 2.7402532 3.1482184 0.294695 -4.09259 0.57920635 0.029778361 -4.251418 2.8527937 -4.2372136 4.294543 1.9672447 -3.3433113 1.2430804 -1.2200416 3.1441112 0.19186828 -0.38458788 1.1852611 -2.585927 4.358323 2.3749094 -3.170687 -8.687671 3.148353 0.6649701 -2.1809714 -1.0520678 2.3025913 -0.1529454 -2.1255455 -0.59071195 4.218494 4.113083 5.6635146 6.9032984 -1.5686264 -0.28959942 -5.6153336 1.7330742 0.79135555 1.84787 2.4550831 -0.08451845 -4.1950693 -1.4814533 0.942067 3.2604535 -0.78399694 -2.1488562 2.499 2.9303968 2.5064273 3.7645826 -1.7004374 0.8704284 -0.27888402 -1.8414692 1.096417 0.73348296 -2.6820476 -0.31182486 2.527204 0.15845092 0.5671373 -0.15066886 -1.9570658 1.6763896 -5.7450457 -0.017813288 -2.5989022 -2.969305 -4.7516346 3.9749568 -2.804066 1.5923828 -4.5144506 -0.93583757 3.442567 1.3999071 4.9179373 -1.4775503 1.8199407 0.8847471 2.768306 2.1487176 -0.9916935 -0.5766565 0.02803719 -2.614481 -0.83859867 1.381258 -1.7958575 2.638896 3.668592 -0.22971043 -1.038991 5.2772717 0.7107004 2.9999454 2.08503 -5.80492 1.5200251 -0.9925697 1.6821711 -2.6001961 1.1189605 -1.2063109 3.695634 1.8077301 1.2723862 2.8885572 4.7473326 -0.12791704 -3.8424013 1.1040003 2.962579 1.3102887 2.4096699 -0.08190866 2.1203623 0.23676378 -0.8410948 -0.984195 0.3111006 -2.786776 -2.1920125 -2.3244932 4.729313 -0.9505829 0.056627847 -0.146243 1.1003988 -1.4656315 6.4716167 0.29767036 1.3155512 -2.1360967 -0.6151892 -4.5896015 0.0869796 0.9483042 3.7926276 2.5095582	Argininium(1+) is an alpha-amino-acid cation. It is a conjugate base of an argininium(2+). It is a conjugate acid of an arginine.
124037100	-0.8389981 0.6422323 0.0989147 -0.8090458 -7.2304325 -9.787322 4.155593 4.417679 -0.3482306 8.180229 -2.1569848 -3.9752562 0.9480356 -3.8178675 -0.7649318 -1.8184682 9.917387 -2.2180128 -8.908255 5.2491937 -5.888553 -6.866827 0.17885053 -11.761219 -3.9787538 1.7073077 3.5655441 8.298578 -6.0187135 -6.755512 -5.943894 -0.06992042 4.976352 10.184272 1.3152478 8.158097 2.113223 8.88641 0.8648342 13.22214 -6.285775 1.404026 1.3378243 -1.0654932 -8.587226 2.330796 3.8032527 -0.45135128 -4.6225348 3.6595893 4.1795373 3.5647159 4.552449 6.2568293 5.424896 7.05886 1.0394025 1.4731038 1.3538207 -4.860827 4.953829 -10.594084 4.903838 7.4592524 -4.4187565 1.1874244 4.0172696 2.9097958 3.5044482 0.6486902 4.601426 5.768615 -8.346779 2.0004356 -1.1781292 -3.4948874 -3.2492774 1.1623356 3.6802535 2.1644483 -2.7187827 -5.664036 -0.29855943 4.084082 5.117425 -4.764865 -1.7876151 9.640048 3.015927 0.67783165 -2.3426442 1.0526588 1.5188817 5.8857894 -2.441214 1.3160253 1.6995143 -2.922722 -2.2149677 0.3286603 4.041123 0.54934907 -4.1160173 -3.9603028 -3.2383442 -0.5817378 -6.1721845 5.5252333 2.4746556 6.8018775 -1.9973329 0.20278074 -7.523688 -4.988489 -1.4190078 -0.87981844 0.6262144 4.8650618 0.6846663 4.6362934 1.1806053 1.1546302 -5.0487905 -5.5369167 -2.2644725 -3.0346222 6.249975 6.988316 -4.2388043 6.412538 4.436394 -0.5950431 -8.300891 3.588154 8.209635 1.9563602 1.744061 3.3256125 17.745968 0.7536778 -6.9654937 -0.1091516 0.9638005 8.453164 10.279423 -14.716539 -6.4718084 6.5440145 -3.8137696 3.899522 1.7097464 -7.690466 -8.725138 3.7178173 -1.5181437 5.1609416 8.615922 6.638233 11.017495 0.15144892 -11.011148 2.4775994 -4.1996536 -4.788186 -3.8037767 -5.357826 16.445532 8.06097 -5.8266735 1.3114938 2.9087248 5.054024 6.8333635 4.292079 1.3123956 -2.4152455 15.139 10.902473 -6.358318 -2.4850442 7.047883 -6.745954 -8.964735 2.4841557 5.9594626 3.1320686 -7.381563 2.746894 1.9445534 3.197044 11.67344 6.176766 5.669868 -2.0498981 -0.5321667 7.587407 9.767419 2.0155408 2.3807173 -1.7429398 -10.870749 -2.0889535 4.1311727 8.633376 -5.540185 -3.8824298 5.488601 0.4268887 4.274419 4.9012485 4.942166 4.1919646 1.8093274 -2.7796812 9.637824 0.089548394 -10.445873 -3.6440165 10.034958 0.37980407 -1.0489976 3.3809896 -6.776741 8.45578 -11.94366 -4.349256 -2.89049 10.571561 -1.4352336 0.28990948 6.411829 4.823363 -5.2697573 -0.8616043 -1.0265862 3.7275417 6.359842 -0.14087449 -7.0809116 -2.6207762 1.8521907 1.5515027 -4.5111756 1.9394329 2.6040878 -6.3038087 0.31317666 -0.6035962 -7.7368784 -2.504663 11.026419 5.353364 -3.20309 4.373441 -4.270665 -0.919058 7.01897 -4.952669 -1.1489618 -0.81349033 0.65791774 -5.4062157 -0.26784486 -1.9571034 -1.3325982 -0.8254447 6.4900336 -4.4123034 4.475944 -3.5261936 -3.1229706 4.15723 7.5488753 7.9396253 6.9972396 1.324838 -8.331939 -3.1513493 -8.378476 -3.2882118 -9.245598 1.9113975 -1.1877689 -5.060438 3.3888526 -7.2511387 1.1080884 -1.9014891 6.790688 1.6896366 13.965815 -6.6467943 8.478402 -5.3447075 -3.7708545 -10.581047 0.9601073 4.3065643 14.131238 5.416851	Iron(III) dicitrate(3-) is the complex formed between iron(III) and citrate. It has a role as an Escherichia coli metabolite. It derives from a citric acid.
9942496	-0.61190367 1.7226236 -1.6421945 -2.955982 -0.5086031 -3.8033748 0.10179195 2.2352328 -3.2249029 2.3066206 2.2943985 -4.335773 1.5970013 -2.9154239 -0.5958557 -2.9029157 -0.3423537 -1.1686496 -5.9318533 3.6836097 -3.7778692 -3.130451 -2.4504197 -4.3793097 -1.5139929 2.3472736 2.1602423 1.8094366 -2.9678273 -5.2809534 -1.97788 -0.9583362 0.99001753 4.891517 1.0064795 3.2486622 -1.4467119 3.9174905 1.6679709 5.188707 -2.4153452 -0.11179632 -0.7011343 1.3999461 -5.28626 0.44434443 1.184899 -0.63171905 -3.106515 2.0398724 3.426624 1.4053719 0.7023489 3.0431406 3.1417243 0.027067523 1.3436383 0.22207214 -0.4725053 -2.0370908 0.13525951 -2.9486234 3.4748802 3.4873533 -3.8149447 2.3619611 2.1446278 1.54356 -1.2109128 1.4653 2.138565 2.8731487 -3.863339 0.36402136 -2.0936542 -0.5996692 -2.4154353 -1.0588145 0.63301796 3.3940997 -4.1778646 -3.1110635 -1.5214427 3.6269374 2.0368462 -2.354387 -0.9651521 2.750193 1.8948662 -0.04223132 -1.0815309 1.1428652 -0.62012684 3.404521 -0.57582945 0.2717954 1.2848213 -2.9160457 -1.3304021 0.99903244 1.748995 2.0041697 -2.1422536 -1.5003161 0.10301457 -1.7522608 -0.8228858 0.26138175 -1.2661706 2.8887067 -2.9889202 -1.0920786 -3.5666482 0.29747394 -0.5605027 -0.70221597 1.1454427 1.5112543 0.30092618 3.101608 0.5746367 -1.0378879 -2.827332 -1.3264186 1.2192429 -2.4670322 4.414571 3.8026483 -0.685481 1.4359711 5.0606966 -0.018217951 -2.1039274 3.1531453 2.7686322 -2.099266 -0.8991032 -0.5128008 6.3957863 0.6083521 -0.39179486 -0.77935845 1.525689 3.5021243 6.0281696 -4.5990577 -2.3827643 4.109014 -3.3454685 0.21304552 2.3338497 -0.8879683 -1.7916746 0.93012047 -0.33171093 0.6657989 3.5527802 2.9311957 2.6256328 -1.9824165 -5.000134 0.17783733 -2.1753886 -1.9490511 1.4925153 -4.8418584 6.3761067 2.7452128 -2.5454283 -0.1911675 -1.7916421 1.0755315 2.0628731 0.4027927 0.46728337 -0.7096177 7.5470524 3.3183339 -4.0375156 -4.775881 3.1856284 -1.0947188 -2.920087 0.8513316 3.1983716 3.6288307 -2.677625 -0.62614 2.35872 1.9643764 4.691323 3.3605528 1.7222714 -2.6702054 -2.6258512 1.5644453 2.3010066 1.5867676 1.9074668 -2.2416234 -3.9414866 -3.2290888 1.4555573 2.7496629 -0.40829828 -0.85457903 2.1177807 0.5879473 2.9484336 1.4793245 0.23956612 2.495581 1.4168216 -0.48517162 3.2748096 1.6570231 -4.1095643 0.19510946 1.9655571 0.9672364 -0.33164096 2.0380654 -1.860368 2.616392 -5.716226 0.9642522 -1.0365021 0.58400106 -3.6162677 1.9512364 0.3414674 2.4267516 -3.556406 -2.2231596 0.7658539 2.05365 1.734011 -0.3595037 -0.52032185 -0.6568661 2.6471467 -1.0813464 -0.70722896 -0.1374133 -0.016646892 -2.901507 1.2668136 -1.5767488 -3.0246108 1.5223671 4.607286 1.5872779 -0.15258214 1.8170034 -2.124034 0.6623482 4.3379583 -3.0410132 0.82118964 -0.81413496 1.4562619 -4.2220974 -1.6156144 -0.6223166 0.666026 0.12045214 3.4498248 2.2610135 4.3420124 -1.5374472 -2.4813952 0.7041919 3.215687 3.6611536 3.9387488 -1.69055 -0.9281851 0.41231775 -0.9164654 -1.5287886 -3.3326445 -1.0423172 -0.099792615 0.6680873 4.3832273 -0.9208233 0.8585973 1.6738976 2.9011135 -0.6083903 6.4628286 -2.2392588 3.1599312 -1.6142602 0.21926658 -3.5344675 1.2678661 1.9107952 4.0826335 1.4920379	S-nitroso-L-cysteinylglycine is a dipeptide resulting from the formal condensation of the carboxylic acid group of S-nitroso-L-cysteine with the amino group of glycine. It is a dipeptide, a nitroso compound and a nitrosothio compound.
53262370	8.981581 11.307836 4.559201 -26.130013 8.8502035 -16.104927 -8.74823 22.900019 -21.559258 11.711371 16.720905 -38.54137 1.3550686 -11.19485 -8.950213 -12.660084 -11.089382 20.30784 -31.44944 -4.1064744 -23.257662 -14.475079 -1.8009624 -51.780613 -9.273969 36.55301 1.7802688 31.81426 -21.253113 -18.217308 6.1536307 -18.138105 -3.6062067 21.588045 24.511396 19.97111 -25.311352 53.428593 -13.269822 27.602697 -10.852461 -37.571358 -1.8770356 -5.9294653 -37.066303 -2.6056986 -12.274891 12.791774 -2.2466912 26.658646 24.157656 13.119297 19.990013 20.311808 18.953886 -27.882347 7.6169395 -2.9798987 3.7018836 -10.844472 -9.13122 -43.150635 4.4467053 49.36398 26.258207 -0.73811793 -3.8801715 -3.1106343 9.11498 -10.009179 -3.0333834 -8.045217 -15.199033 23.278929 -6.1018066 0.44486976 -0.94073224 21.802258 4.2818756 4.3722878 -27.871529 -6.786341 3.1542733 27.019382 9.005042 -4.1780286 16.378256 10.511196 47.11139 -22.324528 11.735542 25.080894 21.877253 -7.6840925 3.5997634 -1.7767614 0.9831942 -0.3030696 17.912748 31.040339 20.808765 20.177052 -20.010775 -2.720854 -29.943602 20.720974 4.289103 10.41963 13.587367 36.797066 -17.001488 22.244476 -29.256277 -4.9826126 7.8705816 -7.100793 -3.1199224 14.972079 24.591305 38.35253 42.316315 19.414478 -31.362343 -1.0706336 12.147898 -52.34628 25.57075 40.42494 3.6596189 19.469702 45.141514 -27.62543 -14.246313 14.5342045 24.588753 -11.567412 20.576775 13.531366 49.773144 -8.590414 -28.496881 4.6700406 3.4767544 19.682144 39.791714 -53.412777 -19.769426 39.45539 -28.23968 5.7989116 10.931879 -1.5714972 -24.723827 10.81676 -20.563122 13.8955345 23.65927 38.464886 52.831173 0.8130591 -34.669075 8.30915 -22.463295 -29.931381 26.435947 7.305031 21.062887 35.146732 -14.515306 27.924232 11.881977 33.396225 -7.2941294 2.1199307 -11.571214 -4.5937014 49.099957 21.547016 -50.900524 -53.500084 4.6978397 5.5495367 -17.651218 5.7705593 29.469576 17.609018 -5.748774 1.2425084 24.518478 37.8734 8.355708 47.112106 -14.541042 -3.8947525 -2.8931663 7.2008066 -0.85938644 27.810179 20.99602 5.6782002 -26.040806 -2.3020005 13.893893 12.177183 8.773236 -34.220097 2.7513642 1.5751607 -0.45766616 1.020189 -12.655621 -5.3351774 20.550985 -34.820793 0.17319036 -3.9252872 -29.589724 -5.6529694 31.706177 -17.249697 -12.678075 17.747976 -18.736973 16.518581 -69.55214 6.5464973 -21.161785 0.17980918 -27.354155 33.058407 -1.5203824 6.295538 -23.159176 -14.52305 3.1134055 -0.0059574097 41.95473 3.6090627 -14.64879 6.218342 -6.849044 -15.244933 12.214444 -8.386728 13.580751 14.659543 9.4137125 -12.4942875 -15.601501 26.406279 23.012817 -4.31287 -6.138432 13.968971 3.589421 -9.957422 21.203371 -30.651781 -28.891682 -13.964643 4.107706 -21.367096 -1.8892835 -15.411834 19.474363 0.24632548 2.6035936 -29.107216 29.84652 -12.551367 -21.186928 -17.245008 0.2281861 6.719105 4.3208704 39.82962 -17.042051 -19.141861 26.557482 -19.124163 -20.920523 -7.672021 -11.448237 -10.2292795 33.95847 12.8045435 3.0889308 -0.41365677 25.614855 22.200136 28.573988 7.567331 23.028568 -1.8658042 10.115445 -30.414026 23.301113 -4.4242225 16.637207 21.79943	(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.
56833555	3.9900959 20.705944 6.768072 -3.34917 -3.67295 -43.885574 -5.5914164 0.5490923 21.974745 13.89568 5.5541773 -18.614904 -21.960052 24.29234 8.295322 -8.87321 19.209877 -15.834225 -61.892727 26.911896 -16.738297 -35.38447 -35.20843 -14.079658 -30.442497 7.460972 4.684673 28.033709 2.308297 -16.495728 10.677567 -6.5975347 4.4772887 26.034388 53.947853 -6.300586 -11.109201 25.928677 3.5586166 -2.277689 -30.564592 9.5909605 2.7880685 2.1799982 -10.5209675 -6.413314 -0.13300148 10.594244 -1.6806233 50.548916 24.096518 -8.322115 21.234015 2.1957626 34.26993 4.5894094 -10.241765 20.2019 -11.111967 -1.7377969 11.069337 -25.906923 -3.7022066 27.581327 -10.859237 2.3790114 11.135787 16.451317 4.724123 -20.570469 -1.7603823 11.058445 -24.41466 10.062447 5.314229 -16.503231 -41.113064 39.050434 -2.0562997 11.006747 -30.562418 -14.749968 -9.477898 16.785242 14.900204 -12.083022 20.78133 -1.7685394 32.05296 -15.966054 -1.2365643 1.3833843 -2.522772 8.655439 -9.564935 -7.508705 16.009092 5.828335 2.209211 -9.57082 23.191881 -10.866351 -37.95971 -0.48208916 21.520908 17.82499 -4.446508 -2.616902 -2.362337 15.372812 -15.073155 15.172912 9.051913 -6.029459 37.856926 -25.838877 -11.308018 12.014472 34.325146 25.168604 21.96416 12.097846 -28.869904 -12.571309 19.169548 -57.982147 50.27088 18.482605 -26.54875 25.029041 7.1013694 9.661253 -40.085075 46.459984 60.413063 11.067578 18.197796 -0.90072584 37.72411 37.647057 -17.996601 -0.90493065 6.9365206 16.157835 48.213856 -21.611736 -23.21833 44.002773 -31.892963 5.909951 14.067562 10.135399 -29.179224 11.190035 -1.4847527 7.964923 43.912975 26.31311 48.75339 -17.087444 -49.671143 5.9565125 -24.13628 -10.798376 8.005369 -10.325703 73.841484 28.691038 -29.46652 -2.4438164 12.932335 31.78881 17.920784 -0.042004094 -17.04993 2.144717 25.521843 34.66965 -10.546442 -6.276388 -23.98115 8.645079 -32.412468 1.4543746 6.8794293 -10.015164 6.6848516 -19.325735 9.764291 2.3534148 17.10317 22.695477 8.3032675 13.190993 1.0247205 15.911304 8.998174 0.037524015 8.634187 11.552782 5.01851 -3.8371832 15.168138 42.652084 15.204414 -2.83064 -1.813905 0.93945944 0.07172801 24.93435 4.827624 -14.975279 -16.985054 -17.68111 -10.630056 21.359211 -0.31677407 -8.5671625 10.305201 -12.440171 -3.4859543 -7.104469 -4.9021072 20.44829 -18.294983 -23.20114 -29.410044 2.6774678 7.0457277 15.186296 0.6223369 2.3649697 10.326671 4.9955063 -2.8017328 7.029101 29.81415 -2.958511 -33.417442 -20.534662 -14.399592 -11.124404 -9.828104 -3.5478144 16.74347 5.908345 8.368384 -15.339115 -13.649634 -10.535743 17.797182 11.6052475 -14.157325 14.386107 16.53336 24.583422 5.470415 -39.546886 -19.73575 5.7204533 -24.687487 -10.675045 0.73047924 -3.331622 0.63760316 -10.213348 13.401136 5.3598375 32.686077 3.4987116 1.4247178 -6.3942666 5.567889 5.6649356 40.582905 26.449642 -2.9320292 -17.723251 10.956676 6.7056127 -12.216194 -10.108042 -1.3298584 6.149335 23.800758 -22.19395 -19.751173 -19.734648 33.843384 12.461801 14.9982395 -7.120393 44.40703 -2.654432 7.883524 -43.400875 0.1216567 -13.495897 10.354832 17.29122	Calysolin IV is a resin glycoside that is the hexasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a hexasaccharide derivative and a resin glycoside. It derives from a tiglic acid and a jalapinolic acid.
9543316	8.14321 21.927763 2.786636 -6.974521 4.019844 -25.046303 -4.2861395 14.054961 6.8922358 16.120707 13.739364 -12.7375145 -1.69907 13.071202 5.8298125 -5.6524606 12.731489 -3.605355 -34.082344 17.397203 -20.464872 -20.159548 -23.868519 -16.123348 -19.373991 4.9365926 5.7555614 21.368393 -5.442721 -13.20615 0.13539948 2.751017 3.553791 16.067682 22.397198 5.5170984 3.9701288 18.501425 0.00954913 1.4513407 -14.791974 3.847171 -0.9950322 -5.515344 -16.406202 -0.6566233 8.508914 -1.1218342 -3.277827 11.41763 21.488474 -3.763715 12.685874 9.5726185 19.973387 -1.7444226 2.2656507 2.7018852 -8.940875 -12.326288 6.2764564 -11.079614 10.442849 19.098455 -7.807322 -0.15451324 5.774968 2.1978278 6.6190696 2.8689487 0.46224383 11.47813 -22.917074 8.270819 0.835696 -0.07727649 -21.646374 11.303972 7.1873236 6.9509697 -11.343291 -10.577324 -1.1401477 10.49908 3.7319496 -5.851961 14.172873 4.4817934 18.99814 -10.78842 -4.0649633 -2.5299053 5.8468246 6.865253 -8.36544 -0.20392297 14.670822 -4.528667 4.173912 0.20193018 12.1412525 5.415963 -15.731 -2.9670055 3.5574088 -2.2827294 -3.2924528 -2.2012842 4.962598 23.91346 -18.794825 -5.2651587 -8.170001 -0.49991375 15.587909 -7.439348 -3.0857227 2.306278 15.243466 13.852685 14.947185 -1.0301553 -25.600435 -1.8710781 12.059034 -23.791842 30.835743 14.482865 -6.5516357 21.842127 12.423632 3.6061661 -23.548473 22.00778 30.7005 1.4718355 9.1316 1.2811444 29.14538 19.708351 -3.4695532 -5.971093 4.5312653 18.48245 26.964046 -23.114485 -7.7645397 27.512732 -26.083832 5.545052 14.381171 1.2025422 -24.273151 4.6957746 -4.1855407 4.1015515 22.473202 22.328615 24.695358 -13.577686 -17.456938 0.7733793 -24.438335 -10.212384 2.5221152 -12.906072 33.043137 11.975414 -17.007402 -3.8969955 4.918921 10.383939 13.983396 -5.9147844 1.1106405 -7.162119 23.814545 12.600706 -0.46843 -0.15561396 2.0355442 -1.0333908 -7.537576 -1.365444 16.564528 -0.062040046 -2.683058 -6.496934 2.6587684 -2.48346 18.421488 12.25799 6.4633765 -7.008602 -4.968341 9.0952 4.643285 -3.9008274 -2.0839238 -0.065701775 -5.974773 -10.298047 13.993948 18.028526 3.1932697 5.1077547 3.28977 -3.5152185 11.944501 16.769064 6.4869447 5.3544083 -3.0252635 4.227418 2.2044716 14.52609 -5.2222047 6.096802 11.560399 -1.0699579 -1.8430455 -8.824109 -8.5193615 9.225019 -15.124974 -12.032455 -6.9018025 3.338228 1.6916286 -1.6065922 -0.94792575 11.125864 -4.3102827 -5.5776863 0.1313284 4.5662556 16.921507 -3.293323 -3.2052436 -7.8754787 5.078926 0.26750195 -2.7078133 -4.711922 9.68312 -3.3485405 0.71250004 -7.298187 -3.897276 -3.8417828 14.468094 8.896445 5.0411725 1.6567096 -1.9094217 11.20875 5.6694384 -23.243555 -3.883157 -0.88991475 -7.118046 -9.145874 -6.2651687 -3.1962993 1.9746732 -4.9170356 9.276878 3.5661752 10.256851 -6.0043406 -2.3203561 7.1315794 11.86459 -2.4129298 24.720598 2.259756 -4.276596 -14.7030945 -2.025034 1.137419 -1.1831926 -8.123539 -7.9826713 0.6788928 10.156112 -16.207458 -3.863875 -7.8376894 11.039029 -5.1654196 13.670993 -7.528512 19.69905 -4.776666 0.43845242 -21.56979 -2.109455 7.3964334 7.1033945 8.81813	2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-4-isopropenylcyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It derives from a cyclohexane-1-carbonyl-CoA and a 2-hydroxy-4-isopropenylcyclohexanecarboxylic acid.
46174039	6.1115155 12.7531 -2.8133793 0.82857525 0.73580515 -13.959662 -0.0045525944 7.3248878 9.963113 3.689627 5.3082876 -7.477608 -4.1237836 14.651232 1.6774894 -0.5056065 8.067653 -0.6685266 -22.931849 12.905244 -8.493117 -12.300601 -11.871456 -3.1342075 -9.935436 0.41557243 -2.0962183 12.084108 -1.7083666 -7.6789804 1.3577603 1.46724 3.2367754 9.275709 15.629403 1.3198606 0.20632759 8.338313 -4.367031 -4.669843 -6.659933 6.896258 1.465877 -4.677618 -6.979999 0.14078306 3.644355 0.36940762 1.8985134 5.9593954 9.985723 -6.4970756 5.715873 4.325619 8.796788 -3.1844773 -3.2841723 -0.5791023 -9.160221 -3.767173 2.2719088 -2.8649938 4.1582727 10.8331585 -5.497417 -0.32265976 1.6539973 5.90558 4.845855 -2.4697661 1.109551 4.7987113 -12.739477 3.8045506 1.1685315 -2.736943 -13.252731 10.990186 5.510322 5.8443384 -7.055206 -7.1879067 1.2653666 5.005734 -1.6607928 -4.128045 10.660899 0.94334424 10.436157 -8.365889 -2.6361504 0.3699117 1.774264 1.6802001 -6.889035 2.281938 7.5061584 -2.3246536 4.068359 -2.2274482 5.802229 -1.1248527 -12.994032 -1.1427642 7.9607677 0.55162376 1.3373742 -5.122458 -0.14234921 11.032977 -9.240574 -0.92118907 0.63944817 -0.18569207 13.614524 -5.631469 -0.277123 -0.6485008 9.183602 6.051604 8.215139 1.3108425 -17.448679 -2.085483 7.9921794 -15.513206 17.71626 6.4211864 -4.714059 10.569987 5.855084 2.4413857 -16.246992 13.413304 20.709587 1.298893 12.418772 2.2951171 11.52388 15.0933 0.04876692 -3.0899096 -1.4841104 5.9329453 16.829908 -4.6561995 -5.1044626 19.328365 -12.663069 1.9105965 9.105936 3.9821165 -17.37752 -0.42986137 -2.5916178 4.163385 15.426603 10.947605 10.1905155 -7.3327365 -10.263811 -0.7514498 -18.874474 -0.990644 1.3105122 -8.420372 21.873474 7.343765 -9.729121 -4.398597 5.774706 6.679434 8.9048395 -4.773782 -2.1980302 -3.461395 12.648892 7.9200006 4.565609 4.9395747 -5.1589365 2.290889 -4.9426527 -1.1167274 6.283978 -3.3812535 1.4852058 -4.4512644 2.1325264 -3.1669655 7.3538346 6.5402927 2.6961482 -1.6588414 -3.2490244 6.5387316 1.0453746 -4.353889 -3.843261 2.3416553 -2.900722 -6.066376 7.2121153 10.096593 8.308033 5.1554017 -0.112988584 -3.9746037 3.5741262 8.939596 4.5415382 1.0995948 -5.110835 2.8768806 -2.3617887 5.9572463 1.9819021 3.714191 2.2119942 -3.7430825 -3.9028492 -9.212436 -3.0063727 4.195877 -5.850356 -10.261953 -6.8925214 -3.6283028 2.1281772 -2.1273391 0.20765804 5.170662 1.9425741 2.2770393 -4.523519 0.03468412 8.942684 -0.82620525 -4.8475814 -5.449053 -0.042494334 -6.1556764 -4.722847 -1.1910206 5.197211 -1.9270326 1.9607629 -2.9583914 -1.3332434 -2.764798 5.1016893 4.6962957 1.41133 3.251051 1.3812914 8.474948 0.32195187 -14.2206545 -3.0264146 1.1124457 -5.456504 -1.6210744 -4.476816 -0.53549474 0.15506068 -4.3970194 3.8915935 0.002514258 3.2543216 -0.02716881 1.9390743 2.2198534 3.073783 -6.6206775 12.747684 4.6612654 0.9855716 -9.23692 0.5716307 2.0480855 1.0649327 -8.633884 -3.827439 2.545818 3.6140811 -12.324292 -4.325491 -4.4660034 7.7041974 -0.41275772 -0.40230143 -8.672407 14.592628 -5.7661953 0.41314685 -10.798167 -4.439117 0.60194016 0.96062744 6.2835107	DTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-4-ammonio-2,3,4,6-tetradeoxy-alpha-D-glucose(1-).
101121	-1.112344 3.2605934 -0.420272 -2.241037 -1.4054837 -4.5069065 -2.9915338 1.6145952 -2.8967085 1.2631042 2.4597716 -2.544668 0.3546377 1.1621469 1.1234185 -1.2725224 0.39948413 -0.17180209 -4.291243 2.1343296 -3.055328 -0.88127846 -0.14874202 -3.2532206 -0.37378028 -1.0590564 -0.26713395 3.4577448 -1.0223293 -3.1397052 -0.75837004 -2.031828 0.08137709 1.5878334 0.37309065 2.8334363 1.6700479 1.0519383 -0.76611173 1.6073712 -1.7826235 1.6865814 0.48075697 -2.028674 -2.280577 -1.4696867 3.1265526 -0.7900712 -1.1771075 1.9178678 4.45095 0.53075033 1.2265232 1.193012 -0.51926 -0.77293247 -0.27569157 -2.3260295 -2.1691718 -0.08141838 0.03698896 -1.4474658 1.0107476 2.1832678 -1.2025579 1.8928384 0.5006331 0.08028278 -0.8741331 1.7082887 -0.5892583 3.1709573 -2.583535 0.44329053 -1.4689355 -0.8655927 -2.336791 1.8018743 1.5895927 4.026836 0.46687055 -1.0358597 0.6029593 0.7455811 -0.8270557 -2.5727785 1.5642467 -1.3601141 3.7581084 0.31584635 -0.96910954 -3.3812478 -0.4299702 1.6827691 0.29929495 1.5897168 -0.31277952 0.26245132 -4.0071588 -0.7165944 -1.0596805 -1.1239796 -1.8594372 -1.8904959 1.2584071 -0.27473366 -0.94610876 -1.336503 -0.014359996 0.3799806 -0.06231603 -3.9110603 -3.214678 -0.8030652 2.2703362 -1.5629944 1.7484217 1.984711 0.17849761 2.2831724 -0.2318927 -0.15196632 -2.0723462 -0.16571096 3.224605 -2.7262862 2.5171802 3.3621225 0.46836382 -0.020333767 3.9889693 0.528492 -4.4325533 1.2942855 2.0253322 0.7606994 -2.554551 -2.308801 1.003268 1.538652 -1.5457977 -0.017322078 -0.9639462 2.041189 4.9953794 -4.376334 -0.289995 0.2900714 -2.3133671 1.0992359 3.6066623 -3.2198703 -6.336396 1.8718785 0.4694599 -0.64086926 1.3165208 -0.23922855 1.0670478 -3.9918492 -1.1398804 -0.41887173 -0.67510617 -2.264311 1.4589955 -1.019425 5.5599065 1.9180782 -2.2246215 -1.7817599 -1.1686828 0.35307157 2.518867 0.42937666 0.84338117 -2.4315393 2.9265125 1.612289 -3.8943646 -2.7698076 3.8545492 -0.1723179 -3.2660673 0.4989314 1.7289972 0.92714906 -4.0999413 2.1635294 -0.578511 1.092576 3.354695 -0.10776597 -0.20011629 -2.2400928 -2.0942552 -1.3667394 3.2146974 1.0367101 -0.41908777 -0.00036305934 -0.4439815 -3.7559657 0.99347806 2.4678652 0.3228296 0.19555302 1.5640507 -0.5901962 3.4341097 1.6911875 0.7989204 2.333657 0.50513494 0.5440026 1.9356582 1.184325 -2.1137874 1.25839 0.68567365 -1.4334197 1.0394074 -2.5787168 -2.655923 -1.1677871 -4.6626444 1.0723166 2.0322688 0.41256747 -0.6311777 0.36079642 1.6479998 4.5690618 0.051700927 -0.9940581 0.39279616 -0.4296559 -1.4119105 -0.32212234 -0.18603091 -1.187645 -0.5985727 -0.6741426 -0.67933303 0.038238853 -0.07350941 -1.6850622 0.5617308 0.016442293 -3.3056173 1.1276025 1.9857275 3.1061025 1.5837123 -0.23598793 -2.1283565 0.0051117167 1.9213006 -1.0176013 0.59313744 -1.5278908 -0.54071736 -1.135807 -2.7954848 0.80732775 -2.3811848 -0.1765911 -0.5407731 0.652781 1.311688 0.99406326 1.5524431 -1.91735 0.2824989 3.51801 5.0101395 -1.8616825 1.2180823 2.317863 -0.49222773 -0.36472505 -3.9045684 -2.282093 -2.0463173 3.4792736 2.1366131 -0.82387143 1.6628269 0.15839964 2.223598 -0.28823057 2.3261015 1.251487 3.067965 -3.0279891 0.01888232 -3.0330617 -0.04886125 0.036433704 0.80880094 2.6911807	2-hydroxy-1-phenyl-1-propanone is an alpha-oxyketone that consists of propiophenone bearing an alpha-hydroxy substituent. It is an aromatic ketone and a secondary alpha-hydroxy ketone. It derives from a propiophenone.
10198436	0.9829761 1.1876212 -0.71985614 0.39216244 -0.06836565 1.6986799 0.34922904 -0.73065436 -0.49297935 0.28947058 1.3970146 -1.2238674 -0.9217864 1.1496611 0.32872346 -1.3024133 -0.14813189 -0.40231973 -0.777851 0.9374574 -0.43724087 1.4333272 -0.26418608 1.2059464 0.1402187 0.45449185 -1.1477783 -0.615678 0.4944011 -0.97832847 0.12290552 -0.8412008 0.3461406 0.12526494 0.6595868 -1.5536592 0.2284072 1.3191352 0.7195339 0.8891891 -1.0476896 -0.6360469 -1.5264082 -0.36178294 0.4074226 0.71032166 1.4278076 -2.0241954 -0.5922618 -0.7856651 0.62717164 0.037530214 0.7847755 0.1890013 1.2988605 0.98117936 -0.6465569 -0.020107113 -1.2331603 0.0061315596 1.3225113 -0.41764385 0.13213173 0.41199052 -0.065773666 0.73383975 -0.082679786 1.3481793 -1.0061516 0.52708894 -0.27787918 -0.6433692 -0.96404517 -0.4296787 0.7258475 -0.26863685 0.28609502 0.1927787 1.5200505 0.6927091 -0.02790977 -0.7281889 -1.4958555 0.91209817 -0.6267089 -1.4234103 0.64960873 0.5217623 1.0896778 0.90165263 -0.038575336 -1.6485953 -0.6855369 -0.32004452 -1.0868379 1.0590465 1.2859035 -0.06728952 0.54031324 -0.059259877 1.6895155 -1.0279939 -1.1148903 0.3206751 -0.30564383 -0.74261314 0.8699795 0.93394184 0.84471774 -0.65880096 -0.69800353 1.3053303 1.3516306 0.52291065 1.2662585 0.74123406 -0.18309721 -1.7531644 -0.71414137 -0.20967521 0.72285235 -0.8125559 -0.9159807 0.49480623 -0.6939902 -0.18292207 0.47194892 0.4978424 -0.051974505 0.52451473 -0.26619408 -0.020623893 -0.16785541 -0.391796 0.007964283 -0.27556112 1.8071116 -0.36267775 -0.13349448 -0.919598 -0.616505 0.3782731 0.27519393 -0.65369385 0.5575102 1.0691215 -0.12659952 0.5559975 0.06534977 0.12977746 0.6724338 -0.6485506 -1.4063635 -0.21392159 -1.4615341 0.9820182 0.891713 0.32923108 -0.8312291 0.6903746 1.1952107 -0.083846316 -0.86542356 0.47049767 0.98282266 -0.95159936 1.11044 0.50905657 -0.142674 0.5810348 0.41411722 -0.20793977 0.32656938 0.82237434 0.3841801 0.5851374 0.5736688 0.040981352 0.32331863 -0.71855026 -0.19690022 0.110493004 0.20636016 -1.7744634 -0.12517263 -0.060402274 -1.5592012 1.1227522 1.8065026 0.074890584 1.118895 1.6742375 -0.4137993 0.69504654 -0.7982875 -0.28818357 1.1513267 0.06101902 0.389832 0.72641164 0.12732732 -1.2198354 0.71500874 1.0213091 0.4108009 -0.24076977 0.17650288 0.58077663 0.7703172 2.0028017 -0.9798308 1.0127565 0.5950475 0.15616655 0.48517844 0.20655347 -0.49529278 1.3393058 0.35605574 0.5382958 0.25617564 -2.8193715 0.65968823 0.04286796 -0.7339426 -1.1710362 0.021806177 -1.5373749 1.1466271 0.025634214 2.0756257 1.6877182 0.5610055 1.4478209 0.4138674 0.54617536 -0.050370052 1.0845954 0.053478375 0.46063754 1.2746127 -2.1502905 -1.6798656 0.6742562 -0.60263836 -0.80616903 0.72934407 0.34423864 -1.5448447 -0.995699 -0.23063153 1.0161759 1.472837 2.3340163 0.64674276 0.9715271 -0.021204205 -0.7324489 0.7608453 -0.22162336 0.6478602 0.71670324 0.6802541 0.055615894 0.6253725 -0.46269602 -0.99747396 -0.6980119 0.68383324 0.7756172 0.6487771 0.14615124 0.8460225 0.9326006 1.3853225 -1.5567943 0.938105 0.2567488 -0.59068847 -0.28917623 -0.061678752 -1.8526933 -1.7878369 1.1462926 1.7009048 -1.3622007 0.07106587 -0.43108153 -1.0831409 0.08962202 0.8361796 -1.8646371 1.6062775 -1.939864 0.29582354 -1.4981234 -1.4408134 0.35395658 1.1943308 -1.2155675	Tin(II) chloride dihydrate is a hydrate that is tin dichloride (anh.) combined with 2 mol eq. of water. It has a role as a food antioxidant, a food colour retention agent and a reducing agent. It contains a tin(II) chloride (anhydrous).
91826588	-6.4865613 9.98057 -9.0582285 -2.7735872 3.5353682 -19.042124 -15.6222105 6.1723104 -6.6840563 7.08037 14.710072 -15.944923 -2.0896251 17.080755 12.851172 -6.9624414 3.171588 1.2487864 -22.851173 9.79693 -14.553419 -2.9472947 2.0880215 -10.307132 1.3922349 -4.2781186 -2.929648 11.127531 -10.791528 -8.554238 -7.759507 -0.13543716 4.653096 11.729405 -3.752402 11.262349 2.432989 6.4336934 0.36173654 -3.0816367 -4.311904 4.5762773 6.185072 -2.0224357 -7.8118653 -3.0686386 20.337906 -10.6065645 -4.7820177 9.894259 10.603782 4.9579887 9.708249 7.9828253 -6.3598366 4.3977 -14.231975 -5.7519383 -11.616089 -3.9159126 4.3170476 0.40847784 -1.4321464 -0.047484577 -9.2726555 3.588417 -0.7749262 3.6001217 -2.362612 7.414619 5.2947836 0.037174627 -0.9196018 0.9564558 -5.1482115 -5.614343 -10.117623 16.212782 17.98669 19.265648 9.134992 -9.989671 1.8483149 4.3676386 -6.3242836 -1.8667424 -2.3191862 -0.29372817 14.963115 -4.038376 -1.92979 -15.366162 -6.170615 2.5669208 3.5069788 5.1622014 7.6904984 -5.324402 -13.582995 5.766981 -13.635147 -5.1126924 -14.706897 0.36795408 9.268746 -0.076896966 -1.5374753 -8.485104 4.122914 3.9039016 -15.969773 -4.636753 -4.1690774 -9.361576 12.991133 -4.9959555 8.733027 4.656321 -1.4808627 18.678495 6.2876544 -3.885458 -14.290721 -10.559171 18.0428 -6.7683873 12.800572 6.887409 1.1953912 5.3863735 10.1951885 -1.5050492 -12.078993 4.690111 11.981404 3.90946 1.0455767 -14.740435 0.5208762 10.461365 -9.834266 -2.295975 0.45016405 4.736015 23.98677 -5.8213835 -9.417179 6.0588026 -10.455146 0.45335728 22.98887 -15.801143 -15.226821 -0.8085745 -5.3023696 0.3412569 7.2155495 -1.7219439 0.6623033 -11.223207 2.072312 -2.5312378 -14.915199 1.3536382 10.732377 -8.219787 19.868345 4.0448194 -7.705754 -9.250256 3.5776403 -3.8358514 16.047684 -2.726012 6.688648 -2.4119742 12.744482 3.771224 -9.378804 1.6411453 12.558892 6.242887 -8.914017 -2.816901 7.975626 3.8912458 -11.707316 8.789946 -1.7444732 -0.5879949 18.790758 -0.65405786 2.9902983 -0.80709696 -10.065983 -7.6640153 8.618809 -1.4421347 -4.3429775 -5.4430647 1.9401642 -25.894089 7.4128804 7.238991 2.89235 8.333541 0.22227916 -4.619852 16.08051 10.730292 -6.289348 17.94149 2.629523 9.61454 12.1865835 4.9863644 -2.5231779 5.2798867 -7.7628145 -7.78528 0.39822462 -21.501778 -14.221373 -6.4610996 -11.657687 -3.678887 15.167091 -4.201951 8.707648 -5.5208473 3.96678 23.316952 5.4439306 -2.2508745 -5.9783583 0.9243877 -2.4474173 2.6642745 -0.011192614 -2.7558587 1.4778044 -14.869979 -8.865024 2.691656 -6.0383496 -3.5405722 14.835584 -3.5891695 -9.656917 4.0227857 2.219292 15.116163 12.621182 -1.4177812 -14.165201 -0.55860263 6.1181026 -6.7828584 1.495563 -13.748292 1.4320875 -7.338235 -8.763203 11.416199 -14.135794 -5.6370006 -5.40151 4.5352573 -0.6990873 13.521407 5.5803275 -5.399976 0.52738726 22.493156 24.788223 -9.496979 7.575928 7.5234523 4.735416 -5.919871 -16.374496 -16.206871 -8.691766 17.784113 15.338073 -10.42496 13.626174 -2.439366 13.427554 -0.067822784 8.183775 -3.063777 16.135612 -7.713303 2.7860682 -6.0641003 1.8324293 4.860706 7.066004 6.730137	Azocarmine B free acid is an organic heterotetracyclic compound that is 7-phenyl-5-imino-5,7-dihydrobenzo[a]phenazine-3-sulfonic acid in which the imino hydrogen is replaced by a 2,4-disulfophenyl group. The disodium salt is the biological stain 'azocarmine B'. It is an arenesulfonic acid, an imine and an organic heterotetracyclic compound. It is a conjugate acid of an azocarmine B(2-).
5284206	7.332451 3.3413885 -0.15962383 -3.1576178 -5.962026 -7.8050227 -3.1699452 2.0951068 2.8927176 11.722044 5.6623225 -7.204723 -2.1814656 11.3618555 1.8969303 2.2597668 14.486433 -3.4598389 -13.487472 5.232363 -8.525465 -11.037524 -7.249357 -5.482679 -11.697992 3.3875377 4.410728 18.95322 -1.9346735 -6.5774155 1.313866 3.029781 -0.745633 9.616207 14.146492 0.17593578 -1.1454602 5.936373 -7.492678 1.1730783 -7.054865 -0.35256767 9.90485 -1.6655574 -4.252869 -2.3829288 4.1144195 0.20019928 -1.0227698 9.253298 5.7560525 -4.8396378 9.098872 -2.8466477 5.3974714 7.1901207 -0.2321232 6.926479 -1.4784876 -2.537576 8.644289 -10.287634 -0.8909124 14.829092 -3.7916808 -5.022831 3.877623 6.133972 2.7137132 -6.509187 -6.12651 5.057564 -10.061167 4.010912 4.5134625 -5.133349 -6.188497 9.248312 4.389058 2.9288435 -4.720844 -0.48160237 -0.8213541 9.888029 2.686472 -8.756185 8.646027 -3.6402228 14.432631 -5.0936685 4.9835434 -1.7760557 -1.4056679 1.9403886 -3.1021106 6.015689 1.320146 3.1716754 -2.2830696 -1.7735528 3.2851515 -5.5659957 -8.797985 0.8186289 7.3789415 5.7749705 -10.217267 -3.1246455 -4.306164 11.619035 -11.822462 1.9031022 4.7828093 -3.2060182 6.9005394 -7.8900113 -1.5616214 1.7093551 8.015101 9.4578905 5.252726 3.4566588 -5.661939 -2.0502715 5.507011 -14.518235 12.126995 6.835379 -7.757639 10.990199 4.99482 1.2293028 -11.491912 4.365448 10.174586 0.92853284 6.7106705 5.260636 10.444237 8.117094 -10.67771 1.1847751 2.8634133 5.2913313 5.6822906 -7.1821575 -9.605351 8.72941 -8.685277 1.902515 -1.1923218 -3.3215594 -9.760171 4.4202375 3.4808407 -1.974876 7.867315 7.3782687 10.824936 -3.665671 -9.967935 1.948242 -8.933144 -5.752995 -13.296605 -0.55436265 13.429527 6.6617103 -8.510588 -4.1718464 1.1833664 8.171579 1.1054388 3.0035465 -2.9881387 -4.7301493 4.7922993 13.688895 -5.042776 1.9350891 -1.3274972 4.3997116 -7.7056346 1.2859765 5.1125684 -0.15330352 0.21118309 -3.1758225 3.7434094 4.8218803 7.766391 8.501697 4.5598354 -6.9145784 5.5066385 7.0429807 5.3151026 0.4315496 3.6488192 6.540036 4.6132855 1.9334576 7.218111 7.31391 4.1958146 4.0546913 2.2229 -2.235529 2.9083014 5.717769 3.2044115 -1.2068937 -7.9738126 -5.956577 -0.26217866 5.5436263 0.8671902 -2.3797035 0.94204414 -1.3843229 3.9231431 -8.018214 -3.5776565 2.29385 -3.2948136 -9.909313 -8.24685 2.466856 0.9780765 6.9225707 2.8136141 -0.091761574 3.300287 2.001278 0.8408285 3.3907394 7.52519 0.69676393 -2.047326 -10.040023 -7.2713714 -0.29182637 -2.9757733 1.5572312 -2.6056128 2.4094136 -1.94682 2.9458272 -3.728487 -6.3146 4.599449 3.869818 -2.892649 5.2305374 0.23887196 7.9861364 4.6320515 -7.1362033 -2.133394 5.538272 -6.72006 2.6333277 -4.162432 -0.4163249 -2.8983932 -3.5539265 4.018322 -3.4624197 7.3755074 -0.8285068 -2.07484 -3.4276488 -3.0674694 4.307032 11.567876 1.4484203 -3.2721543 -2.9718342 -1.3507884 -5.9792314 -8.93372 -3.9288406 -1.039022 -0.7405726 2.3100476 -9.909601 -13.354807 -4.3513427 12.214862 6.0058165 3.5381808 -2.6824434 17.701117 -1.0170755 -5.3445964 -16.207022 2.4270303 0.4757376 4.3840194 5.0479054	5a-cholestane-3a,7a,12a,25-tetrol is a 25-hydroxy steroid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a hydride of a 5alpha-cholane.
5460389	-0.5430386 1.2597914 0.14685905 -2.6402555 0.16303056 -4.5121655 -1.5783277 2.3279808 -1.5971435 1.3573402 2.8895648 -3.6012726 1.387963 3.527134 2.4477043 -1.3711483 1.841764 0.3571191 -5.1301646 2.1061838 -3.3016663 -4.056844 -0.23616932 -4.8441205 1.6541584 0.5408406 0.711181 3.931449 -1.5288066 -2.134376 -1.675384 -2.573815 2.308546 2.219891 0.0164963 1.8934155 0.73520726 2.3181849 -0.31720558 1.8151164 -2.4492967 -0.1575998 1.6819894 -2.4622884 -1.1586008 -0.19704494 3.5262692 -1.1887755 -0.4638291 3.4649587 3.7445176 0.61028296 2.416169 2.8853493 -0.33867106 1.0318693 -2.1263032 -2.9626617 -1.7589083 -0.22526175 -1.3587193 -1.4325434 -0.52288824 0.24436463 -0.61622816 -0.35401967 0.4131531 -0.041696228 -0.6010451 1.8550249 1.9904811 1.1852993 -0.96611184 -0.22931549 -2.0578897 -2.250177 -2.9971905 2.9692326 3.0133739 2.9879916 0.9608483 -3.3979867 -0.6713206 -0.72633594 0.4678492 -0.6834113 -0.19761807 0.60472035 3.0818212 -0.9396264 -0.5503118 -1.6286367 -0.5689157 0.5826073 0.0758445 1.0463763 0.7082133 0.43538478 -3.8084595 -0.61590505 0.62446624 -3.2726557 -4.4322414 -2.2015707 1.327554 0.1854954 -0.40425703 -2.7166047 1.575401 -0.36306414 -2.113759 -1.6328837 -2.201301 -0.49424732 3.240331 -1.9859236 3.2118452 -1.2525351 0.8459272 3.5035644 2.4497156 -0.7633676 -3.0668168 -1.5861108 3.0243492 -3.2686808 1.7625414 3.616483 -0.36030582 1.061982 2.7296336 -0.025863886 -4.1201773 -0.29932514 4.237892 2.8448389 -0.6209545 -1.9611222 4.2328687 2.4312189 -1.6466259 -0.19787845 -0.8904072 3.1888697 5.5981283 -4.727235 -0.4538079 0.5799688 -3.1409228 1.2902815 4.1593976 -1.6083394 -7.21735 0.3874614 -1.800112 1.4439245 3.9668746 0.83602107 0.6109094 -3.1947443 -3.0262823 0.122577675 -0.7922339 -2.8863113 3.1845343 -2.9321718 5.5808854 2.1396437 -1.5172215 -1.1565 -0.41091442 1.1956404 3.8074946 -0.39275494 1.4727597 -1.192867 2.7277453 0.9220162 -1.6870829 -0.07950579 4.699262 -0.9881089 -4.2729707 -0.83466434 2.6381555 -0.98083353 -3.475029 1.3987578 -0.77556396 2.095352 4.247012 1.1376855 0.23936789 0.049466476 -4.860471 0.28420055 2.0579329 -0.19273272 -0.94641405 -1.9606553 -1.1064813 -4.749923 1.9128085 2.1645844 -0.94083464 -1.0534226 0.3659361 -0.4361217 3.2656121 2.1131232 -0.7157452 2.6898265 0.2639773 -0.7284631 2.5702066 -0.49629956 -2.892597 0.23583734 0.8439736 -1.8766022 0.9319184 -2.5671358 -3.4037995 0.75263375 -4.6349597 -0.4514667 2.976164 -0.6009475 -1.0680968 -2.4051065 1.700725 3.9205604 -0.04241827 -1.3715439 -1.108063 0.11760913 0.15438634 -0.11278416 0.42881158 -0.8128028 1.6056426 -1.7948354 -2.1175592 -0.3339572 1.6343141 -1.8664953 0.9619513 0.553218 -1.2905399 1.163733 2.053809 3.4198282 -0.32472828 0.68390846 -2.0709279 -0.4969612 2.2462926 -3.048743 -0.15766945 -3.6060743 0.5606855 -3.6120644 -1.9060194 1.5289073 -3.6491072 -0.048861325 -0.21266814 0.41164026 0.9491855 1.5105987 0.47449487 0.089353636 1.8696401 6.5497527 4.3091497 -1.5912838 2.3809657 2.0261264 -0.7851536 -0.7214045 -3.9421287 -3.1820428 -2.6956458 1.5056782 3.2967076 -2.5950203 2.7015693 -0.41814956 3.6481426 0.020330548 3.5585175 0.945937 3.1264672 -1.290571 0.22176471 -2.6113553 1.6047673 -0.90467036 2.7915251 2.1123233	Homogentisate is a dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic (homogentisic) acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It derives from an acetate. It is a conjugate base of a homogentisic acid.
10531	0.558285 8.759856 -4.7625494 -2.6621184 -1.900164 -11.517948 -11.652275 2.744091 -2.0170095 6.1944327 6.835194 -8.18888 -1.2365434 12.963278 2.3312943 -0.94467 13.273735 3.9917831 -11.613166 9.490409 -6.7646265 -3.7686176 -11.262927 -7.8667626 -3.663209 -1.7688209 1.1860701 16.92536 -5.856475 -8.023944 -0.3086691 -3.2161672 2.9657722 6.561071 7.3743496 0.8615364 3.6580808 4.3930726 -6.000873 -0.100188896 -5.281887 4.2115917 10.554887 -2.2068186 -3.8384376 -6.4220676 8.259955 -3.9876792 -0.29652265 3.106403 9.404139 -5.152238 4.876313 1.2614144 -5.3649263 1.5502001 -5.404366 -1.2725637 -8.420086 -1.5353948 2.5095184 -0.14736661 -4.563841 11.235557 -4.376901 -0.48651934 -2.340392 4.9232497 -0.13797614 2.353807 -5.3708863 6.8241735 -4.8891416 -1.1396081 2.4612424 -4.7608275 -7.732609 13.648923 10.216241 14.277014 -0.82566684 -4.1490836 1.0527062 12.116509 -2.3244286 -8.193029 7.8909817 -7.300381 17.956768 -9.975344 0.16775559 -3.7195048 -4.12287 3.9047768 -7.0620623 7.7185307 -5.352843 1.4057229 -10.612164 -0.75938624 -2.704385 -10.137891 -13.931385 -1.3335227 13.792912 3.357248 -0.28887254 -13.018279 -6.9137716 11.771395 -2.7833798 -6.011965 -2.5303648 -4.1034923 18.44682 -12.816125 5.1556253 3.9384644 7.8289127 11.494877 -0.9893581 0.39344823 -9.806298 1.7246847 16.138855 -15.489352 15.858784 8.225464 0.48361564 8.9186535 9.3709345 0.7052369 -17.47717 10.052577 17.755533 4.273322 4.1100426 -2.5886817 5.6911497 14.54679 -4.3094254 -2.0109868 2.3139153 7.255933 12.532612 -4.4644494 -7.825686 9.143259 -9.788609 2.446361 8.015882 -3.7535753 -17.17161 0.67342097 -1.0748914 -3.9746718 8.80337 2.0914357 6.2904677 -11.497299 -10.093909 0.6411196 -15.659654 -6.0502863 -2.5313258 -10.172442 21.831774 8.066441 -8.992685 -8.668672 -5.5668674 0.6137854 11.871315 -2.4774961 0.75603247 -7.387827 1.6338891 10.351985 -10.28157 3.2886286 8.72793 1.4075086 -9.235533 -2.3613167 9.500164 -5.934123 -7.864915 6.9729166 -3.316744 3.4858809 15.995396 -1.4893407 1.8841603 -5.1170907 -5.9022846 3.4328756 7.3086042 -0.7424814 1.4924989 4.7643857 7.6195707 -13.105021 3.8038208 5.247922 5.144538 5.9320455 7.108531 -3.8410149 5.1032805 8.566378 3.2110624 5.2944827 1.1389416 -0.41294616 9.038318 4.4614606 -1.611299 -1.8379889 -7.9481096 -2.2557492 9.429651 -16.000944 -6.3995852 -7.2144904 -11.639162 -5.401914 3.2820535 -6.1292286 -0.7835294 -0.46012434 1.1359471 4.879268 4.729169 0.7902104 -1.3575399 2.6088746 -0.9419795 2.0468347 -1.2878889 -4.1704016 -0.77440053 -12.285858 -11.355176 0.7928469 -4.7701187 -7.0582066 3.5139484 4.2918587 -7.7783885 -0.4944309 10.071639 10.862736 3.2826958 -0.97292966 -8.120371 4.8776875 8.249236 -12.880228 2.6553473 -6.5784082 -6.1321287 -3.5047004 -12.153318 0.42672712 -14.640138 -5.521251 -1.8288772 1.637632 6.511151 5.759351 3.2491026 -7.5421004 -2.8379664 17.288778 17.46095 -8.613129 2.736855 3.86279 -9.790127 -8.621953 -18.322563 -10.534935 -11.606672 8.461769 4.387465 -11.4946575 -3.0217905 0.98153865 12.642413 1.5749094 3.1983955 -3.042726 20.532854 -1.8855449 -0.87645465 -12.1745825 4.301203 -2.3953807 3.0099587 10.084302	Dihydroergotamine is ergotamine in which a single bond replaces the double bond between positions 9 and 10. A semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine, it is used (as the methanesulfonic or tartaric acid salts) for the treatment of migraine and orthostatic hypotension. It has a role as a serotonergic agonist, a non-narcotic analgesic, a vasoconstrictor agent, a dopamine agonist and a sympatholytic agent. It is an ergot alkaloid and a semisynthetic derivative.
439310	-2.5743284 2.7837844 -2.4284797 -2.3269088 0.3481438 -6.907048 -5.5657954 1.712668 -1.4464447 1.6389906 6.447085 -7.4513884 1.260597 10.418662 5.6783094 0.5933887 3.853934 1.4705383 -9.932701 4.8643675 -2.3236713 -4.3754225 -0.78638077 -6.036484 0.64252234 -0.33769897 -1.6977379 8.598091 -1.2869036 -2.2590108 1.7089467 -2.0213366 4.3846025 4.898545 0.6849271 2.9134746 0.17486262 2.1250234 -0.8385869 -2.7008805 -3.367657 2.8119931 1.7705328 -5.277346 2.0858228 -5.477979 7.282303 -4.203004 0.5833836 5.8318505 5.950398 -1.9983464 3.4469256 3.1931539 -1.355094 2.27318 -6.4096594 -3.2023594 -3.6297088 -0.5225223 -3.1734996 -1.2772696 -3.8975055 2.870911 -0.471237 -2.4204943 1.7585232 1.7290943 -1.1592731 3.5948565 1.6907988 0.53478086 0.40314907 1.5937902 -1.0094361 -4.3697157 -7.7276473 9.554253 7.7819257 5.9341283 1.4790388 -3.9669273 0.8492835 0.16014478 -0.03520216 -2.1529727 0.42994842 -4.361108 9.978651 -4.089759 -1.3256896 -5.44429 -1.0269572 -0.22911642 0.022177473 1.1520289 1.2407002 0.6396875 -4.4374733 -0.9119899 -0.17685375 -7.1147394 -8.016628 -2.519147 6.664092 2.8055289 -1.1201122 -6.0092115 1.5576508 1.5296937 -3.5423238 -3.2209995 -2.4531617 -1.8690517 8.176535 -4.3196454 2.1571398 -0.661215 2.6049957 5.404072 2.7571783 0.28091714 -4.309654 -1.4339073 8.412596 -7.8912907 4.9808226 6.029923 -3.0850658 1.8368969 2.0104294 1.0038912 -7.777697 -0.1463691 9.053728 6.3171544 -0.10050438 -2.5783184 2.6474214 6.433187 -2.5227673 -0.92955863 -1.3079114 3.4850721 8.135005 -6.1027675 -1.5423173 0.3733585 -6.7933397 1.4946983 7.363307 -3.11851 -12.308736 2.235865 -2.2016816 1.9017875 6.2767916 -0.28333333 -0.3551638 -7.527379 -3.3337135 -0.28182653 -2.4526436 -2.4820328 6.3074565 -2.7876425 10.564129 4.6569037 -3.5679727 -5.9402137 -0.25418353 1.2143658 6.1035037 -2.298034 1.2338969 -3.0366476 3.3868616 1.7122484 -4.382852 4.004047 3.6550107 -0.6835955 -8.510028 -3.0762925 3.670793 -1.7906314 -4.8158045 1.8994755 -0.92452115 1.2794422 4.439043 -2.329959 0.81635314 0.36457005 -6.1433444 -1.1237311 4.3996754 -2.8423991 -0.6305882 -0.4837289 2.4837623 -7.6999545 2.241626 3.7189882 1.1101396 -0.21433479 -1.5223483 -2.1446636 4.517296 2.3129654 -0.808228 5.4314218 1.2295598 -1.3774133 4.169995 2.3027215 -0.7006662 3.0460663 -1.6767076 -3.1933177 4.0726404 -9.081467 -5.99132 -1.8958585 -5.6716905 -2.1911206 5.99482 -2.4948685 0.8053939 -4.757392 3.997567 7.8760457 3.2435725 -2.2463539 -2.8386436 1.1086572 -2.9555247 1.5430484 -0.47929955 -2.7894437 -0.4361477 -6.127853 -4.903304 0.8284645 0.32828727 -3.1176608 3.9457066 -0.08547085 -3.1529293 0.41296196 1.9306556 6.9152308 2.9640775 1.3264503 -3.8815393 -0.36141077 3.0521188 -5.55382 -0.12504107 -5.321554 -1.6262076 -5.182817 -5.4047995 3.2315428 -8.025964 -1.4190881 -1.5962121 1.5813603 0.39599645 4.6939 2.3324234 -3.904773 0.082970604 9.192048 9.654433 -4.0712266 3.974042 5.4004126 0.8455875 -0.8091944 -9.567305 -7.3291335 -5.18215 7.501721 4.9877615 -5.155072 2.2758112 -1.1748424 7.176685 1.1777769 0.08855071 1.0399197 7.7904263 -1.7278295 2.4062498 -5.0859075 2.709832 -2.90879 1.630768 5.51126	Vestitone is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'. It has a role as an antibacterial agent and a metabolite. It is a hydroxyisoflavanone, a methoxyisoflavanone and a member of (3R)-2'-hydroxyisoflavanones.
6918995	0.4009362 3.012399 -2.7241423 -4.3680806 -4.3351336 -4.0764217 -3.6010568 2.2468998 1.0699207 1.2072501 6.562301 -6.7877665 1.4794717 11.130647 2.8594599 -3.398755 7.1660075 0.01137951 -10.9284 1.9079666 -1.3151081 -6.8773646 -3.126779 -5.805619 -2.0588567 -1.2994108 1.221805 11.371074 -2.0596197 -3.1011877 -0.027343452 -3.3827796 4.0442777 4.7371106 4.292106 4.9477844 0.26457515 3.9764125 0.4237338 -0.5377851 0.5710889 -0.8428247 0.30547175 -7.4629564 -1.1545479 -1.6220187 4.305199 -3.415716 1.3677909 4.4971466 6.082664 -2.4975805 5.555733 8.059649 2.0463874 1.8977423 -3.1018336 -4.261263 -2.8877676 -2.3529985 0.9187668 -4.409032 -2.6364157 5.9626102 -1.6231602 -0.58501434 3.3938203 2.4276474 2.4626904 2.4824605 3.746261 -0.3164662 -4.1348004 -1.3278116 -2.3864846 -2.98401 -6.3555107 8.0883045 6.84239 4.7637887 -2.9995737 -5.036365 -0.50038004 2.3996158 1.3353672 -1.679055 -0.91834205 -1.9230275 7.7540264 -2.469288 -3.194091 0.6670964 2.1885319 -0.52037674 -1.5088503 3.6568904 3.1040955 1.5349028 -0.9064534 -0.92196363 2.3074381 -7.9354353 -8.374378 -4.859816 -0.02642569 3.0434103 -0.3858344 -3.7154899 2.6662385 0.12980363 -3.1186085 -0.0044328347 -5.0248055 -0.88740456 3.2920096 -3.324199 -0.388107 -1.230969 3.9176152 6.893704 6.4159126 0.54605 -0.97721344 -1.1178147 4.436117 -9.155451 7.0433226 3.6291006 -3.0580876 4.5808187 4.5022674 0.14278561 -8.747645 1.912066 10.35275 3.1081104 0.85109395 0.8451766 9.951991 7.586603 -4.441067 -1.8361932 -3.6261115 5.954583 5.5029516 -10.293264 -1.8940845 1.5543575 -6.760242 0.9424299 1.8037962 -0.88829 -14.783337 2.7459087 -0.71762955 0.20123743 7.3248343 4.027238 4.3338056 -5.579006 -8.914475 3.3417587 -1.3905997 -6.1012964 4.8186183 -4.7099085 6.4883437 7.265343 -3.8411407 -1.2309468 0.40134442 4.061597 3.7842875 0.20509593 -2.328333 -1.6346891 5.6310806 4.9640903 -2.3351257 -0.24942353 3.2230053 -0.32772115 -7.2156434 -2.591013 3.9580355 -1.931637 -5.3425994 4.2366467 2.2273111 3.4287155 3.4437077 5.605989 1.8911828 -0.5288271 -3.9580827 -0.23194017 3.6751537 -2.4156127 0.5016473 -0.3612061 -1.0817909 -3.455059 3.0994368 5.1596 -1.0451312 -0.43731183 1.0090216 -1.7080197 4.2456207 2.1344545 -2.4966137 4.140074 0.75598043 -4.141162 3.6933157 -1.0893935 0.64511395 0.6151612 2.1406627 0.22470136 1.6455463 -1.8140341 -5.7178307 2.6928513 -7.8997235 -1.485327 4.616777 -1.7015501 0.5844283 -3.3012848 2.8895404 4.3905916 0.009171814 -3.878445 1.715915 1.2676299 0.92873 -2.1417568 -0.3383544 -2.822202 0.18784726 -3.0617952 -4.6044946 -2.1433675 1.040704 -1.5013239 3.3217654 2.193979 -2.415143 0.8474796 2.81859 3.1520228 2.3460906 0.6163122 -1.8864394 -2.1548486 4.9266434 -5.1394315 0.1373244 -5.147394 0.26595375 -7.827566 -2.5210323 2.719826 -4.1870456 3.452352 0.483264 1.2132698 2.0712748 1.3809369 0.25259066 -1.1098871 5.4544363 8.670847 5.98496 -0.40606248 3.0421724 3.44276 0.19794017 -2.4679286 -11.723257 -0.6851471 -7.507506 3.2259138 6.2092123 -4.097521 1.0752662 -0.18076108 7.1541147 0.5468921 5.428698 2.9399161 7.5995154 -1.4296691 0.9935775 -6.3400984 1.6785682 0.123003125 2.622164 4.827369	Mycophenolate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of mycophenolic acid. It is a conjugate base of a mycophenolic acid.
5462439	0.14052463 21.178886 6.2400765 -7.8578777 -6.6714497 -31.49409 -4.858391 -2.243799 13.637523 7.9870377 3.1653128 -9.133194 -16.778997 19.025383 3.9518409 0.14912336 13.812231 -11.097612 -42.625084 22.522331 -14.710028 -25.917868 -21.992634 -11.115206 -18.31629 6.764348 4.738894 20.23532 2.4706457 -11.299609 7.3172083 -6.117471 0.19277748 15.846036 33.563316 1.7407857 -7.400811 19.374802 -4.368346 -0.90236086 -19.431383 4.404598 3.9755754 -1.7754458 -5.9062376 -4.383581 -0.56428283 8.910302 -5.7062993 34.75685 15.23256 -6.4125075 14.633582 -0.9267754 19.538794 5.548922 0.015047684 19.815416 -6.0447726 -3.178614 5.3241935 -16.617613 1.8015467 19.428308 -8.798393 -2.2708397 10.152093 7.081825 1.284541 -12.016268 -1.0527374 12.987062 -13.6988325 3.467576 0.52443 -8.516827 -24.000284 25.757847 1.6252152 9.253397 -20.032118 -11.119082 -4.082038 8.91071 12.022606 -8.3941555 16.360462 3.876419 25.437666 -9.078957 -0.18312109 -6.7392063 -3.3173738 4.4016953 -3.3816106 1.0038475 7.1200886 4.7090063 -2.6736736 -3.3928618 17.391396 -8.194545 -23.414122 -5.648818 15.731737 7.4332476 -8.085351 4.9159546 -0.66477895 9.751431 -12.458466 4.526443 4.8413434 -4.234651 26.202112 -16.936132 -11.920311 7.770065 19.03419 13.714572 13.381729 9.202042 -21.583326 -7.06843 10.86018 -35.137974 26.810715 18.21454 -21.91379 13.625978 2.8262947 5.9502287 -25.05588 24.314753 39.895927 5.4165597 7.6397877 -0.48036492 30.908363 22.119396 -17.072186 -1.3050231 6.3379703 12.048747 33.528114 -20.363104 -13.444676 27.179565 -19.81878 3.3283224 9.501477 6.6611066 -18.430895 8.126884 3.7860403 8.487192 29.79542 21.19289 29.428398 -11.040504 -28.823832 1.5737021 -14.843692 -6.0156755 2.495833 -3.8947523 45.160202 9.75225 -12.7624035 3.2718267 8.752569 16.21774 11.170424 -5.569243 -7.464037 1.7275448 24.327501 25.314316 -9.16527 -2.6828115 -14.535983 1.6282959 -19.484463 3.1268811 7.4940796 -4.2247043 4.2720056 -7.603116 8.8352585 3.5667198 14.251676 14.596691 5.422302 5.3951545 2.6100266 11.395597 10.388647 4.1165757 6.166542 3.716175 3.713625 1.4086305 13.660571 23.632498 13.2234125 -0.47965613 -2.9328315 -3.4333057 -0.52371025 13.03377 7.9682565 -4.0008183 -14.88439 -7.0948052 -6.2502604 13.061776 -3.7472155 -0.656344 10.995766 -7.6450353 0.23962203 -2.88827 -2.1029644 18.254776 -14.468279 -16.10326 -14.289846 8.045754 2.2167976 10.825673 2.0039492 4.975574 7.4816055 -1.3304952 2.9296126 -0.3520119 18.596472 3.7545109 -23.098322 -16.095968 -6.5622463 -6.24902 -5.2297215 -4.696987 16.322742 3.1886392 -1.0914234 -7.9445734 -5.8809357 -4.6751056 8.762427 8.007239 -7.283068 9.100263 12.201072 11.335119 5.7496085 -24.748083 -8.176352 8.212464 -13.605768 -7.8135734 5.2504234 -1.0100564 1.2042731 -7.7269526 12.637966 2.7901878 15.075217 -6.001366 -1.210482 1.5935874 -6.414368 2.4383316 28.354574 24.908195 -3.423355 -12.319939 7.33173 5.140276 -5.9686813 -4.741458 0.8692099 2.338549 18.038332 -15.064666 -18.533695 -5.4457216 24.356064 7.6208887 7.175646 -10.96167 35.54996 -7.8854427 2.0392962 -31.022446 -4.7875805 -8.748805 12.973477 11.120799	Helminthosporoside A is a sesquiterpenoid glycoside obtained from Helminthosporium sacchari with formula C39H64O22. It is a carbobicyclic compound, a carbohydrate derivative, a sesquiterpenoid and a glycoside.
12310288	6.567396 6.111251 -1.4912667 -5.1337028 -3.5757527 -8.833039 -4.028904 2.541875 1.1566489 9.777522 5.88831 -8.363166 -1.5366858 6.920231 0.9952988 0.048888043 10.1589985 -3.3936777 -12.104044 7.699659 -9.499174 -11.406326 -9.557388 -5.1779222 -10.215765 5.269932 5.023989 16.337973 -2.2689805 -9.237464 0.6933835 1.4382918 -1.3239063 9.59024 12.616467 1.4530782 -2.3291261 7.759458 -5.4901724 3.9990187 -8.682354 0.6343859 10.282857 0.12116417 -5.862169 -1.7458464 2.9419334 0.3165715 -2.6117465 8.446557 6.334438 -3.376926 7.2518864 -0.30551928 5.06375 4.7943006 1.6512446 7.6540136 -1.1767392 -2.0141237 6.918317 -8.749224 -0.12975943 12.605038 -5.336225 -2.4654925 3.9004414 5.1887994 3.2542806 -5.3804574 -4.5013566 5.026173 -8.829591 1.3916323 3.1721344 -6.8243814 -5.2755857 8.560763 3.8532186 4.5789304 -5.7849717 -4.588217 -2.6975367 9.748441 3.992433 -9.064545 5.2578163 -2.723812 13.716545 -5.2961125 4.558414 -0.67507696 -2.682299 4.442576 -2.6884406 5.1493697 0.0028433502 -0.14995402 -4.3655868 -2.8303187 2.7776806 -6.7626886 -10.811283 -0.36031136 6.282681 4.620775 -10.360849 -6.8987184 -6.383271 10.55821 -10.997818 2.4771094 4.665726 -0.36116937 7.6996856 -8.056885 -0.54795665 2.2037995 6.0297103 9.725911 5.400459 2.996269 -6.3445787 -2.7886555 7.0988364 -13.055362 12.444423 6.742377 -7.0480933 8.823939 6.1035957 2.3463657 -11.315112 4.3776584 10.157374 0.6764652 6.029449 3.603442 13.620395 7.8383384 -7.050503 1.1173646 2.477556 6.9646344 4.149555 -7.3185315 -8.271746 8.772636 -7.390618 1.3126619 -1.3471999 -1.7689165 -8.053709 2.6827505 4.3550744 -2.4125075 10.727976 7.079831 10.573467 -4.2794743 -13.08661 1.2387662 -8.694614 -5.4541993 -11.187849 -4.7803288 13.021287 4.515269 -8.606856 -2.7668552 -1.6870095 5.1067014 2.819169 2.7663283 -3.1441078 -3.5714571 4.738858 13.030717 -5.5123825 -0.72990197 -1.3733685 5.323301 -8.545047 2.5444283 7.066986 1.871374 -0.7112247 -2.8821702 3.671498 5.5432234 10.018083 9.572805 5.0803432 -7.789632 1.3793448 4.5676794 7.706338 3.0954742 3.9906266 3.729758 2.3209434 2.0366402 7.573821 9.171869 4.043535 3.8076818 3.976337 0.6817373 2.8715966 7.58883 1.7566341 -1.8270092 -6.679333 -7.0141416 2.5119026 3.7858 -1.2066935 -5.402891 0.5631494 -0.78004 4.161162 -3.9589436 -5.5562305 3.178775 -2.320731 -7.542905 -6.62267 3.6380467 -2.6889706 7.4181848 0.4000086 -1.795228 0.9257206 -0.52479434 2.3304424 4.3084664 7.2173724 0.9415612 -1.7070023 -8.386164 -5.6028795 -1.1630636 -4.197969 2.7710378 -3.4325633 -1.278058 -1.7673126 3.9452927 -4.243972 -5.1559315 7.618311 1.443953 -3.7074735 4.0875587 -0.3879277 7.78904 8.105599 -6.291038 -0.98730457 2.326894 -5.6176224 -1.3598411 -4.521892 0.5450423 -4.036478 -2.9817514 3.4152784 -2.4331038 8.238669 -2.367393 -3.4769943 -1.4226719 -1.2515049 6.2182965 11.114053 0.42315856 -2.5277796 -4.2346725 -2.6409292 -6.7788124 -8.992459 -3.0053809 2.9912133 -0.51875407 2.8663888 -9.396234 -11.929789 -2.6692412 12.138339 2.835496 5.8662233 -4.145024 15.351875 -0.35863072 -4.665836 -15.453912 2.146185 -2.4706185 5.0092993 6.4266906	Glycoursodeoxycholic acid is a bile acid glycine conjugate derived from ursoodeoxycholic acid. It has a role as a neuroprotective agent and a human blood serum metabolite. It is a bile acid glycine conjugate and a N-acylglycine. It derives from an ursodeoxycholic acid. It is a conjugate acid of a glycoursodeoxycholate.
865	-0.45465052 2.3767288 -2.1604686 -3.4009867 -0.36135733 -4.9601274 0.5025172 3.3321414 -2.0967927 0.36111042 1.5334353 -6.822122 -0.20589158 -1.3347068 -2.4545681 -2.051482 -1.8786193 -0.37039465 -6.269189 3.0552154 -4.0541115 -4.371845 -2.0299237 -4.5732284 -1.3780427 2.3932343 0.3223806 0.7685478 -2.5893078 -4.1465416 0.04868795 -1.1229244 2.1587389 3.9367604 2.531114 3.1744652 -2.056284 3.5192077 0.6025612 4.943034 -1.9777348 -0.18969627 -1.2722411 -0.8430658 -5.5074635 1.3753852 -1.4246576 1.7537057 -2.4305422 3.0463932 2.3938348 1.2204704 -0.5855114 2.0885968 2.483088 -0.05642023 0.70613885 0.012042344 0.2967351 -2.1422043 -1.4878547 -4.2279572 4.1850667 5.6385617 -3.1733685 3.417655 2.2074354 1.8467629 -0.5855509 1.5028074 1.7107463 2.6231058 -3.639567 0.24996984 -2.56095 -0.47487056 -1.4673265 1.5262895 0.01909098 3.7793765 -4.6932406 -2.1731243 -0.14989214 3.106827 2.4647875 -2.8572605 -0.048063457 2.9431386 3.3611774 0.052555546 -0.7016345 0.31974533 -0.30996254 2.2434464 -0.5922538 1.347066 0.34350103 -1.4558234 -1.9733175 1.2733669 2.7049809 1.9884901 -2.182059 -2.4269145 -1.7020932 -0.88662577 -1.0260037 1.2416646 -0.9243436 1.1176445 -1.4985878 -1.2865219 -3.6075826 -0.00509106 0.19865248 -1.3959447 2.1668804 2.5121503 2.664607 4.1034536 0.95607793 1.0099356 -4.7126107 -0.7641761 0.116683856 -2.2687964 4.483806 5.3192296 -1.7392608 -1.1116751 5.443045 0.5611167 -2.3850076 2.1612282 4.354187 -0.5958141 -1.0265024 0.9101114 7.9272256 -1.5589833 -1.0333495 0.61642075 1.0971817 3.2562346 6.4255958 -6.0777774 -3.162178 3.8584607 -2.5072482 1.5087473 1.8139558 -1.1003339 -3.9162488 1.6269665 -0.08557066 2.358556 5.322633 3.3964338 3.048699 -0.39330694 -3.788372 0.46448746 -1.1309184 -3.157502 0.5882834 -3.910051 6.710448 2.733122 -1.4547392 0.2639265 -0.53590846 2.7537167 1.477752 -0.07198204 -0.5999402 -1.1298794 8.543974 3.410153 -5.2166204 -6.80748 3.0261965 -2.286419 -4.889281 0.10285884 4.577444 3.6203554 -1.7361239 -1.2365425 3.419924 2.4738126 4.0403795 4.5121026 1.6327662 -3.431724 -1.7401673 1.6468825 0.7996261 2.0084023 1.2573746 -2.029409 -4.7430043 -0.7444042 0.9727945 1.2441292 0.6380474 -1.6401359 2.4641888 0.09747683 3.0194986 1.9529958 0.9044382 0.99521315 -0.24016112 -0.7122561 2.0537984 0.66082925 -3.4971566 -0.16414663 4.4085426 -0.51037383 -2.0820847 2.2129383 -3.1031797 2.9352326 -7.7983356 0.32705736 -4.2053022 1.1187267 -4.1610126 3.7012246 0.14937454 3.7144027 -3.6871283 -2.3276837 1.0070317 0.8022268 3.088057 -0.42061487 -0.8715175 -1.3807535 0.21461108 -0.29583526 -0.048581168 0.32866865 0.48210406 -2.5378814 -1.1582439 -1.7440865 -2.6300173 0.7935208 3.8965578 1.5960807 -1.6253955 2.5567937 -1.6744132 0.8075609 3.9743586 -4.3100953 0.6343649 0.7053963 -0.55032563 -3.7812905 -0.006667599 -0.4856086 2.2154553 0.46161887 4.0540524 0.39363825 3.2489536 -2.2931695 -2.560984 -0.0037729517 2.0938542 2.3980749 3.6399312 0.69797254 -1.2075418 -0.8373672 -0.5254375 -2.0944746 -4.1187034 -1.5158962 0.65538585 0.38426274 4.331899 -1.8547194 0.8760538 0.76577383 2.770424 -0.09179562 6.0047626 -2.033644 3.0599492 -2.1766515 -1.3898137 -4.752976 1.2755053 0.3714676 3.0337296 2.5037198	2,6-diaminopimelic acid is the amino dicarboxylic acid that is heptanedioic acid with amino substituents at C-2 and C-6. It has a role as an Escherichia coli metabolite. It derives from a pimelic acid. It is a conjugate acid of a 2,6-diaminopimelate(2-).
46913218	-0.17946126 11.385895 -2.5141222 -5.195212 0.20542435 -9.936691 -9.67524 5.529511 -8.064325 4.0875816 7.4645877 -9.38753 3.9672828 6.2572594 3.322241 -4.640077 2.4154093 3.6620798 -11.574689 4.0003376 -8.009653 -1.5520034 1.8189765 -11.861254 -0.71268773 -1.0239677 -1.7837601 10.918676 -5.916615 -9.069207 -3.5122118 -4.5596647 1.4582485 5.2170286 1.696104 7.7124596 1.532144 5.906262 -0.85011613 3.681482 -3.9017382 2.322714 3.368605 -8.365025 -6.3877716 -5.0309834 8.329008 -1.8647208 -1.7905792 4.8293557 12.373792 1.6424911 5.5277486 6.839759 -2.4966884 -4.4376073 -2.3395598 -9.734464 -7.333152 -0.039043207 -2.6472018 -3.1788473 -1.2260637 6.6505327 -0.8495261 5.266497 -0.83045596 -0.63127184 0.13196164 3.4691987 -0.80238473 4.6953073 -5.3908906 2.277521 -2.714919 -3.0579154 -7.3676786 10.764084 7.701136 11.052849 2.005725 -4.5984426 2.6264896 4.589714 -1.9481231 -2.8067942 4.3525863 -1.9981053 13.528337 -4.5052805 -0.06413378 -6.5462894 0.69760764 1.7127981 1.319389 3.0178442 1.336372 -1.1520745 -6.49138 0.14067882 -3.4637873 -3.703718 -8.431344 -4.13131 2.037556 2.3863606 1.782186 -7.7006555 0.41123933 6.33389 -3.238044 -7.3890276 -10.694823 -3.853553 7.2078633 -2.6518345 5.8195186 3.2964826 3.4800713 8.725168 4.961545 -1.493031 -9.134637 -3.0013905 12.7399435 -13.583864 8.827955 10.8214655 3.8838398 4.2046475 12.881102 -2.0875165 -10.908616 4.644931 10.433523 4.667852 -3.1715958 -4.617162 4.561928 6.5853596 -5.615301 -0.37527823 -2.6758087 6.5686784 16.74183 -11.889089 -2.0949862 4.4605975 -8.0083475 4.275254 12.335398 -6.834272 -19.214046 3.3171775 -2.2648442 -0.66674924 7.0674314 3.3422184 6.075048 -10.785195 -5.8701553 -0.058005184 -8.399785 -5.3286676 8.5771675 -4.1364737 16.577728 8.238882 -8.52098 -2.838972 0.41965306 2.545514 7.242445 0.5942345 3.333163 -5.9390497 9.983123 3.1724234 -11.048067 -4.458488 11.495822 0.2884032 -9.0134325 -1.8587092 7.236591 0.7946834 -11.136906 6.303482 -0.93775403 2.3819065 9.767478 2.767221 -0.6992444 -3.7125423 -6.513902 -4.006352 7.6736107 2.2965536 -0.7148261 0.01900921 -2.1661558 -13.985687 2.7880359 6.429729 1.9815373 0.86686355 2.3129356 -4.0267205 8.630538 5.805525 -2.7090054 9.561285 5.6628456 -1.0572001 7.9087462 1.995996 -6.0085225 1.7106955 3.0318263 -4.9555683 2.944622 -10.124547 -10.522369 -2.7172966 -17.080193 2.3919091 7.339409 -2.1661465 -0.6849484 -2.8105295 4.6103973 13.18903 2.7982726 -6.5462484 -1.4893847 0.21038084 1.7427685 -0.27772257 0.43063405 -1.9851938 -0.09733574 -6.763912 -1.9911511 0.22545138 -1.6328366 -5.1453037 6.1533546 -0.41650113 -7.9499044 5.245074 5.5842347 8.250794 3.822195 -3.3997655 -5.226226 -1.1379803 6.7848682 -6.2327747 -0.9596429 -9.440402 0.21771896 -5.350717 -9.724749 1.0343697 -6.483352 -1.6085498 -3.2559574 0.31826273 3.8466623 5.0802765 2.2981062 -4.5063896 2.0203307 11.669945 13.910444 -3.6213398 3.467942 5.66002 3.052933 -3.0665762 -12.050677 -10.640571 -8.094038 9.880779 8.400074 -1.7250175 6.6806097 -2.3827527 8.741773 0.5117548 6.4730687 4.292363 12.002403 -5.0798225 5.110008 -7.738013 4.2885523 -0.34039772 1.0315588 8.359893	Isatinone B is an indole alkaloid isolated from Isatis costata and exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an enol ether, an indole alkaloid, a member of indolones and a carboxylic ester. It derives from a 2-ethylhexan-1-ol.
91861030	-1.4229344 5.7639585 3.7490988 0.08721188 0.5902585 -15.537252 1.3918529 -0.5414624 9.585498 3.1763482 -0.96245223 -4.558276 -7.5343976 6.2655983 3.8419006 -2.0244086 4.0509095 -6.1660056 -18.55021 8.527956 -4.0702667 -10.704997 -8.372661 -3.8892958 -6.9759073 1.9154698 1.2870404 4.2292986 1.2257458 -3.866635 1.6744108 -0.95463943 2.5733895 6.4673705 13.18003 -0.38222712 -4.171325 7.221489 1.7211246 -0.19970396 -9.112958 2.235889 -1.5008729 1.1857923 -2.0153465 0.6956555 -0.60368043 5.395728 -0.7121579 15.677193 4.836354 -2.2584927 7.3942046 0.34165514 10.725254 0.385638 -3.2002225 6.8042774 -2.752323 -1.6395079 2.85814 -5.7860937 0.36301288 4.139319 -3.9280365 -0.85871947 2.6007452 3.5801692 -1.5038561 -6.296355 0.7859919 3.7147274 -5.841723 3.4819195 0.7974157 -5.045447 -11.523308 8.818415 -1.2940862 1.1705849 -5.268855 -5.405988 -3.7578175 1.637734 3.3954182 -0.77276593 7.570274 2.059796 5.3589067 -2.7843049 -0.27510476 -0.83553493 -0.55024934 1.3908035 -0.5143021 -4.228512 6.128118 2.9579878 -0.16030924 -2.6038208 6.696641 -0.3330223 -10.315632 -0.12397879 7.547371 3.5550773 0.074593455 2.6686237 1.699528 2.3621364 -5.1143804 4.926816 4.3025417 -2.376849 11.049393 -7.4538393 -3.7630994 3.1574621 7.874716 6.0988717 7.4908247 2.4185574 -9.537318 -2.763799 3.9922118 -14.263934 10.93689 5.7437954 -9.422987 5.6979117 -0.44039595 3.000951 -7.996534 11.337813 16.245646 3.6626263 4.7426295 -2.2524834 10.764453 9.972968 -6.689034 0.4757122 3.84083 2.9079914 16.644936 -4.433776 -6.495427 11.584464 -9.681546 2.0618498 7.560619 2.9036374 -7.2524524 2.3922048 -0.40202427 5.073469 13.838838 7.313013 14.277049 -3.2422209 -12.899317 1.0743475 -6.0497036 -0.67350054 4.3584313 -1.767317 21.689295 4.983802 -7.032251 -0.21117324 5.746313 8.308841 6.173416 -2.4598675 -2.503808 1.2945025 9.009882 8.537608 -1.7247018 -0.39495802 -8.515442 1.7608266 -7.5535836 -0.3006125 0.85800713 -3.1971612 3.4617305 -6.857621 2.385446 -1.2102299 4.8987145 4.036666 1.3026731 5.4389663 0.31526786 6.364535 1.122672 0.8709633 1.4092102 1.5028025 1.464836 -0.7070617 4.1829343 9.571856 4.4297194 -0.84927106 -2.4373734 0.29823697 -0.06919006 6.3791213 1.8947554 -1.372043 -6.291441 -3.002128 -4.3847404 5.9189625 -1.4219958 0.69307786 3.8960555 -5.728487 -2.1327004 -2.010331 0.1753899 7.568623 -2.8065333 -7.939891 -7.1795034 1.4679828 4.0832653 2.6174624 0.69171387 1.8611002 2.7909782 2.323102 -2.5471673 0.34931356 8.815235 -0.3740058 -10.2202 -4.48425 -3.487133 -2.0870364 -1.1860827 -0.7879167 6.757789 2.3614655 0.9764199 -5.19847 -1.7873842 -1.4887381 2.4673069 2.5941 -5.556587 4.1634197 6.071657 6.5551634 -0.21144179 -11.3677025 -5.702995 2.964823 -6.1024184 -4.8460155 2.412304 -0.106142096 1.2402414 -3.4375942 5.8321705 3.2654173 6.7825766 -0.7286109 0.8292717 0.9486649 0.1528409 0.21316609 11.822863 11.619485 -0.36117518 -5.2349806 5.1144977 4.757388 1.1726829 -2.7805512 1.0830044 -0.4060277 7.571381 -6.79396 -4.775355 -3.5519426 9.4474125 3.2421246 2.5220873 -3.8660247 13.149948 -0.68024623 3.4316728 -10.541296 -1.1554834 -2.868736 5.960278 3.0148454	Beta-D-Galp-(1->3)-alpha-L-Araf is a glycosylarabinose consisting of beta-D-galactopyranose and alpha-L-arabinofuranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and an alpha-L-arabinofuranose.
71464638	-1.2545547 4.574649 -1.0058349 -8.033389 -2.9548464 -10.0814705 0.20794216 2.5038538 -3.5843608 -0.29286116 3.5253716 -9.065259 -0.1681534 -2.0407078 -2.3052812 -3.5759258 -1.770126 -2.6741498 -9.484626 4.938117 -8.405807 -6.805293 -2.1651127 -6.53476 -4.5258408 0.49495232 4.373641 4.272786 -3.7398853 -6.6923037 1.7985947 -4.2513294 -0.7297107 7.22357 4.3446736 5.845068 -1.776543 3.9050694 -0.81984675 9.2674885 -2.4819663 0.69088066 -3.212408 -1.482243 -9.745578 -0.57059705 0.86119854 2.6144454 -2.2078888 7.047517 6.593163 3.2615948 0.060576633 4.847289 4.420009 0.24765608 5.302513 2.5213127 -0.4204461 -4.22456 -0.4109161 -6.705684 8.070838 6.611435 -6.9005914 4.3103304 7.424484 4.552636 -0.6017715 0.86415005 0.86421096 7.1814084 -8.263694 -1.2987111 -3.9539893 -0.9374507 -5.430907 0.04815787 1.7144722 7.956203 -8.038511 -3.2133315 -3.2682087 6.7519903 5.7080703 -5.7520013 -0.7549736 4.3827877 7.066966 -0.14715245 -2.4888616 -0.86480695 -1.8078622 4.82397 -1.0683925 4.3020883 0.67521644 0.36773276 -5.2362566 2.1698217 3.2677853 0.57774496 -3.8110309 -4.518986 0.40276128 -4.242403 -5.5121512 1.7127346 -2.5463989 4.585971 -5.0523686 -6.232141 -6.9912143 1.1974826 0.88959634 -1.7976907 1.8947892 6.710305 2.2842631 6.034361 1.6930232 0.33061367 -5.1806855 -0.32062888 2.9790103 -6.5367126 10.538882 10.48813 -2.2855055 0.5701911 10.414262 1.2059942 -7.0676465 5.71856 6.4758835 -2.9210799 -3.2164288 0.0634294 13.38769 -0.43687934 -2.3597386 -3.129591 -0.5193362 5.638185 9.013039 -11.696537 -2.5489407 4.4198227 -5.0251417 -0.8508538 0.9468813 -2.005745 -7.3301334 4.7241893 0.6299992 -0.7336844 6.201486 4.467342 6.609933 -3.950365 -8.024036 0.67907643 -2.5809805 -6.5565996 1.2642102 -6.7430987 12.010407 3.549787 -3.6963265 -0.10524536 -3.188662 7.1335545 3.0124428 1.8833439 -2.3806145 -3.1224127 11.968223 10.351611 -10.214866 -12.759108 5.162478 -2.593792 -5.8961515 4.0423846 6.416514 3.692617 -3.5612094 2.0034246 4.7102385 6.9354014 7.5025086 7.148528 3.302848 -5.961537 -0.7956216 0.33313274 4.8954 3.474039 2.186623 -2.017969 -4.305399 -1.5877843 1.6161407 5.492191 -1.2865287 -1.6956463 6.2209487 2.312622 5.649883 3.9000213 3.9560986 -0.76604044 -0.13649492 -0.11826049 2.4789953 3.8262887 -6.671398 -0.49824315 4.431185 0.7300675 -0.9367128 3.1317751 -4.268716 4.0279083 -9.869653 0.83317465 -3.579126 4.3318825 -7.4270797 6.0087795 1.3290943 4.184036 -7.5388184 -3.2952945 4.6973743 1.5623701 3.870749 -0.2935552 -2.9419098 -0.8237012 1.2659055 2.6634324 0.54038167 -1.0798353 3.848897 -3.7768457 -2.2625499 -1.4564812 -5.810957 0.67055094 7.9656544 3.112522 -2.0591295 4.2729945 -3.4990113 -0.17499703 6.954728 -2.0120168 2.4452078 1.4073306 1.6981066 -6.116677 -1.8226936 0.73393476 1.5082412 2.66005 4.568088 3.1149957 6.2349906 -4.2584076 -0.84310603 -1.1609647 1.1903462 3.94933 7.5514817 -1.2769432 -0.8619051 0.7795177 -3.0294752 -2.14686 -6.5569363 2.024249 0.81182575 4.2133527 7.4487467 -0.5831614 -0.17912261 2.3797483 4.0345006 -1.8882803 11.074381 -2.2572265 6.093385 -6.974498 -3.9637704 -8.867727 -1.088308 0.020839937 4.64755 3.0660617	Leu-Thr-Asp is a tripeptide composed of L-leucine, L-threonine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-aspartic acid.
101608808	2.492149 7.8681793 -1.5761437 -1.5870881 -2.856701 -13.824955 -4.3723583 -0.89318824 5.9361205 4.9876432 5.532882 -7.240691 -4.5086927 13.525646 4.4084187 0.7954198 10.714857 -2.9555178 -16.629997 10.465706 -6.948471 -10.458688 -7.9701366 -5.761532 -6.392151 2.0557919 0.27582806 13.856935 0.21912146 -4.046471 1.449367 1.2547554 3.958249 8.500163 12.732305 1.1444438 -1.6124382 6.2582564 -0.98517853 -0.10828763 -9.139693 4.101171 5.6739497 -3.0265193 0.34972855 -3.8636613 4.341228 -1.4354193 -2.3027081 11.837502 7.2579165 -3.0916836 6.0636063 1.3195157 5.8401885 6.211388 -4.1304607 5.0942593 -3.516016 0.34320033 2.5641382 -5.3749075 -4.2151203 6.9554486 -4.960069 -0.92423403 2.8242154 5.9332995 0.41943437 -2.9758687 -0.998308 3.5824451 -4.6770644 0.24985266 3.2949233 -8.900134 -10.559678 13.899568 6.507877 7.3635054 -4.455084 -8.020711 -2.706621 6.097089 4.0106697 -6.869672 3.3132427 -2.5768428 12.837896 -6.5831513 2.1487172 -4.9709234 -4.452354 3.459616 -2.1153507 1.882475 1.6520377 1.5816886 -4.518287 -3.0572965 3.5664835 -10.878975 -13.440815 -0.7805475 10.564995 4.294755 -6.1599436 -6.86403 -3.1855788 5.447308 -8.612122 2.0634358 4.8216004 -1.6163183 12.46737 -9.65632 -0.48311234 1.6207397 7.913299 9.485829 5.6762757 2.8875172 -8.337108 -5.517225 10.882266 -15.351182 13.860026 7.355388 -9.463425 8.889386 2.6264772 3.1564343 -13.334082 6.768312 17.661407 6.5716076 5.7984285 0.20030172 11.127424 12.237131 -7.6542964 -1.3931704 1.7242591 6.628315 10.492847 -6.313703 -7.6339936 8.378399 -8.146801 2.2431114 4.5343614 -1.6822406 -11.411649 2.2482924 0.83520496 1.9819349 12.845951 3.7255359 8.976029 -7.3966985 -12.291186 1.9999696 -8.552638 -3.1627853 -2.6231785 -4.887042 19.590769 5.4207506 -6.668869 -4.290028 0.76927704 5.0264554 6.704274 -1.1242554 -2.2828531 -1.2918898 4.510922 9.233765 -4.2829404 4.441383 -2.4127793 3.1509774 -12.630617 -1.5834961 5.370956 -3.1059659 -1.4482453 -2.551668 1.265671 1.6738061 9.304297 4.5359535 6.320625 -0.6792912 -2.333458 3.8840697 6.9288697 -0.84251595 1.15504 1.4680632 3.6916358 -3.8390832 6.6480927 10.240453 5.469833 4.2102675 0.66060454 -0.0028930157 2.1695282 7.5815883 -0.085821085 0.98127687 -5.0186048 -4.092531 3.5717697 5.1852818 -0.6688696 -3.0065663 0.24280867 -1.9878554 3.8490536 -8.405493 -5.462317 3.2307346 -2.5147004 -9.014291 -1.64078 -0.2086737 1.8792348 1.3608023 1.0364759 3.036318 5.1240807 -0.026380604 -2.0267832 3.1333911 4.762578 1.0630692 -4.530494 -6.975941 -5.360262 -6.617406 -6.3508115 1.970748 -1.1898682 -1.794338 3.3477998 1.6549344 -2.3943355 -3.4461007 3.918738 4.956006 -2.5496287 4.289969 0.28128743 7.822083 5.5761533 -10.589948 -0.17673421 0.7725354 -7.9112005 -2.2256854 -3.6079996 1.9297757 -8.320496 -5.407231 2.541653 0.13129207 6.611668 1.846338 0.7867842 -1.4139323 -1.344065 10.428899 13.269166 2.0164173 -0.16338682 -1.7654977 -0.2732047 -3.5167718 -10.051441 -8.142132 -0.9343979 2.8569002 5.081022 -10.47502 -7.124093 -3.113268 12.970679 4.0765224 2.2053506 -4.1232977 16.31726 -1.2151014 0.113348514 -12.412962 1.9732473 -6.1542673 4.5945444 6.3956685	4-hydroxyestrone 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 4-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, a steroid glucosiduronic acid and a 4-hydroxy steroid. It derives from a 4-hydroxyestrone. It is a conjugate acid of a 4-hydroxyestrone 3-O-(beta-D-glucuronide)(1-).
118796934	2.229462 5.880676 2.5883014 -0.7614371 0.4193871 -9.585117 -0.30151993 2.166145 3.7532043 3.7713275 3.1835732 -3.9882011 -4.561821 3.8646524 1.3274256 -0.6330385 1.7740954 -1.6418997 -9.877306 5.292903 -6.038763 -7.4549203 -6.6296644 -2.419114 -5.7289243 3.4077337 0.3681169 3.6240315 -0.028284825 -3.1191459 -0.19978166 -1.5746306 0.7583594 4.3124247 9.305317 0.07930857 -1.3112735 4.936729 -0.46005094 -0.31624758 -6.781003 -0.37136728 -0.9783825 -0.579668 -2.5178556 1.7923654 2.2163804 1.1034607 -1.5381755 5.9996834 6.3571076 -3.1925533 5.6467123 0.77756035 7.5458508 -1.384084 -2.1239164 2.2620454 -4.6101065 -1.2965212 2.9679205 -3.5452578 0.49616867 4.39098 -1.3125538 -0.46352684 1.5731345 1.5791131 0.88624716 -3.978553 -0.15980262 3.0081115 -5.1338806 0.9768127 0.6527485 -2.185127 -7.9084096 4.3855577 0.34836227 0.9462292 -3.103847 -4.9352074 -2.0143845 0.4826988 0.22233805 -1.6396058 6.805104 1.4563266 4.373465 -0.9548615 0.22215718 0.41693032 0.4698821 -0.4695043 -3.5734923 0.63408595 5.171722 0.8166472 1.6587688 -2.748581 4.920153 1.0097272 -6.574511 -0.85259813 3.051656 -0.05619467 -0.060634106 -1.1434526 2.2389472 3.580007 -5.2235603 -0.27159172 1.811704 0.5926758 9.131063 -2.988215 -0.85957736 -0.3194814 6.0924287 2.2304752 6.7301426 0.27550137 -9.518571 -0.7137453 2.7511387 -8.492784 8.168971 5.0666633 -4.1096706 4.3431892 1.6034565 2.3326616 -5.8474503 5.488384 9.456958 2.0154743 7.0771303 -1.6902773 7.0133133 5.2495813 -1.314006 -0.010201275 1.1267062 2.642465 9.009715 -2.2501798 -1.2085207 8.721768 -5.3754663 1.9342952 4.9258504 3.0901637 -7.2722754 -2.0195806 0.74621844 2.795982 9.042555 4.6656694 7.192396 -1.7625762 -7.432108 2.0237072 -5.0109563 -0.90965873 1.6160479 -3.777945 10.499623 2.8780096 -7.2440176 0.21915194 4.0262737 6.0068755 3.3353376 -2.0034842 -0.98154724 -0.6467995 5.4400363 5.3687663 2.708558 -0.40322697 -4.0367723 1.884803 -3.982554 -1.0716165 0.52810156 -3.3650527 2.8540936 -3.9306538 2.2925649 0.25059697 2.576535 5.59175 1.0967054 1.9461191 -2.946097 3.3771057 1.3617291 0.054361686 -1.4367113 1.2085938 -2.2852917 -1.4167175 4.569996 5.962107 3.430012 1.5009794 -0.32292444 1.2945238 2.010948 5.7004137 1.2807008 -1.0578461 -3.3770778 -1.0590258 -2.8823416 1.9720676 -0.2106305 1.1450752 3.8811364 -2.3495736 -1.4581647 -2.6049976 -0.5716512 4.100005 -1.5362766 -6.743519 -4.2378683 -0.5563298 0.03763388 0.4574166 0.07051708 1.6389884 0.6366458 2.6346395 -0.45044786 -0.6718929 5.876563 -1.3583341 -2.5801756 -1.1810372 -0.77955914 -1.5953513 -1.3381705 -1.3657477 4.8975377 0.0023927055 -1.4393873 -0.7586366 -0.046739563 -1.4124562 2.4028625 0.7462514 -1.5567067 2.8981586 3.3583012 4.312414 -0.25743306 -8.708529 -1.8181927 2.0353947 -2.0160708 -0.7459155 1.1177384 -1.3860502 1.5424922 -1.465922 2.1977932 0.2896441 4.05383 -0.41964892 -0.2028507 1.654328 1.8583775 -2.6079247 7.4101086 5.0408807 0.89688694 -6.560069 1.4145559 2.045947 2.4637973 -4.1745534 -2.498301 -0.6916356 4.0955467 -6.1683993 -1.8772762 -3.2658062 4.015891 1.4973308 2.008792 -3.0630133 6.626573 -2.0260274 1.0035472 -5.89329 -2.380053 -0.820844 4.276788 3.112212	Validamine 7-phosphate(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of validamine 7-phosphate; major species at pH 7.3. It is a conjugate base of a validamine 7-phosphate.
86289616	5.7553606 9.589052 5.2929187 -12.9818735 6.2220273 -9.9641075 -4.2535186 12.156562 -8.262396 6.4814897 12.27487 -14.751468 1.2707396 -5.841451 -3.1716123 -8.580783 -4.7178507 8.803884 -16.093859 -0.39923114 -13.536697 -8.9815235 -2.9022768 -22.329493 -5.8222165 14.344277 1.2407926 13.224519 -11.13964 -10.774195 1.588899 -9.755749 -2.3849165 10.988134 12.665901 10.149571 -8.251413 25.051897 -4.8336587 11.541072 -5.90852 -16.832989 -2.0123134 -5.430693 -17.984053 0.30010265 -2.3528016 5.794509 -1.9165807 11.09448 15.398294 5.0974236 11.598074 9.840721 10.729347 -13.687412 4.2900863 -2.584713 -1.7189226 -6.2360396 -1.9987309 -18.658627 5.6868515 21.344322 10.165917 1.5926346 -0.072571054 -4.279514 6.2470584 -2.1905937 -1.3108661 -1.7075329 -9.547458 10.11267 -4.61345 1.9840969 -4.1217403 9.319522 1.5718083 3.5556693 -12.792579 -5.178653 0.65996397 10.855359 3.0205598 -2.0496285 9.926839 7.9603515 21.825766 -7.7211957 3.830506 11.390935 8.862469 -2.522306 -0.8907166 -0.15092123 4.7938666 -0.8518675 9.998053 13.172597 10.559288 11.097173 -9.11658 -2.1542659 -14.546283 6.0522184 3.573731 1.4775016 6.5982738 17.588139 -10.729939 6.7619267 -14.202433 -1.0646522 6.393233 -1.1584319 -3.3119512 4.596625 11.4910755 15.530614 21.47441 6.8135138 -17.309315 -0.93899316 7.3502946 -25.867485 15.241545 19.96651 3.2814407 12.086056 20.360283 -9.884772 -7.9961944 9.765211 12.681536 -4.325692 9.05648 4.585495 25.39641 -1.2932967 -10.44194 0.9216722 1.3915007 10.345569 21.003761 -25.555298 -6.067011 21.952509 -15.51601 3.4036705 7.4685144 2.0969408 -13.169899 3.5879078 -8.790084 6.925656 12.304254 19.873625 25.794207 -1.4246457 -17.647144 3.2294357 -13.191213 -13.209987 14.613304 -0.067937255 12.051171 14.597818 -11.465353 13.645957 8.996496 17.89465 -1.7001733 -1.1423899 -5.054917 -3.5087585 26.519016 11.1461 -19.392988 -25.341297 2.1256795 3.5139794 -8.090559 2.811645 12.569941 7.7211866 -1.4988022 0.9112136 10.339368 15.791173 5.260967 24.016546 -6.2524567 -1.5311725 -3.5420077 2.397204 0.47017038 11.701326 7.1904955 2.406152 -14.88428 -2.8620503 7.537307 8.671206 3.8203278 -11.818534 0.6958939 1.9266741 0.84986204 4.069955 -7.0985975 -3.6907218 7.542958 -14.756851 -2.2711549 0.5741667 -13.06069 -1.156371 17.055628 -5.7347655 -6.2599974 9.20722 -8.566042 7.9834914 -30.30082 1.1253527 -9.260395 -0.25321305 -12.094832 13.188516 -1.7478802 4.4451256 -11.020317 -7.5994906 2.8110783 -0.20471515 20.637589 0.88670534 -6.981922 3.586141 1.5505829 -4.5290837 6.5259213 -6.7297187 9.556056 4.8979797 3.2709486 -4.7044196 -6.5433025 13.189116 10.321123 -1.0010703 0.3421527 4.070883 2.1602113 -4.767717 9.240913 -15.952312 -10.691388 -7.0009646 4.739384 -9.068968 -0.37238187 -8.514808 12.785186 -1.3325218 0.76239365 -9.871222 14.68017 -6.5127096 -8.688822 -4.7048593 3.9033124 0.6558077 5.8593855 18.51598 -6.746703 -11.041994 11.471367 -4.9725013 -5.3939786 -4.158405 -7.6908493 -4.1730723 17.954004 4.681415 2.5846052 -1.4117798 11.63078 7.8661923 16.41757 4.0622606 11.33329 -3.1250496 7.1538715 -14.085822 5.449625 0.68459815 8.407794 10.179828	N-hexadecanoylsphinganine-1-phosphoethanolamine zwitterion is an N-acylsphinganine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexadecanoyl. It derives from a N-hexadecanoylsphinganine. It is a tautomer of a N-hexadecanoylsphinganine-1-phosphoethanolamine.
23661416	7.146663 3.732709 -1.7210655 -2.0773504 -6.595647 -1.0229051 -4.441994 0.49466544 -1.2271191 8.82782 6.7102923 -2.8619351 3.0213025 10.747422 2.243769 -0.61919785 13.519069 -2.0216641 -6.618077 5.4159307 -4.8803864 -6.5491223 -5.772338 -4.0666685 -7.1586394 0.39276326 2.7328622 13.963189 -1.4987798 -3.741266 0.21806374 0.24358612 -0.16027766 7.2419033 8.957655 0.65018594 3.1761055 3.0602293 -3.171096 1.8158574 -3.054572 1.9459771 9.506367 -2.4154563 -1.0243845 -2.7306018 4.007194 -4.1917305 -2.6029418 2.750183 6.3107376 -2.5986881 3.9134989 0.518602 1.9038448 8.183759 -0.634869 3.8943279 -0.063149706 -0.22108285 5.349869 -4.522895 -2.1953676 9.231901 -1.6180812 -1.2475259 2.58891 3.5228796 2.5573173 -2.748682 -0.3784805 4.283656 -5.02071 -1.4748552 3.4714935 -2.2340415 -3.7692628 5.8877816 6.313676 4.2080746 -3.5112438 -0.49333566 1.217052 7.8810825 3.0755663 -5.4928746 1.1914176 -4.1375685 10.420676 -3.9683514 1.0966558 -0.6327462 -0.92394006 3.5848665 -2.9206445 4.303372 0.6257788 1.0870849 -3.7288258 -0.1071327 3.247246 -7.1837683 -4.1797276 0.085224055 2.9327166 2.5741274 -5.9050226 -3.2483585 -0.49897882 6.2320585 -5.452793 0.17404827 -1.1849375 -2.6627882 2.3064985 -3.4964674 -1.2962066 -0.5192139 5.1837745 5.5863705 0.7934967 1.1207771 0.4717601 -2.9391923 4.881296 -8.852763 6.2530074 3.2157726 -2.369639 8.603973 2.9413347 -1.1873738 -10.518334 1.622842 6.338354 1.503402 2.8767796 3.766818 7.7537527 6.089492 -4.8583283 -1.1741717 0.93948174 5.212747 2.5690346 -8.265438 -5.4141083 4.7578526 -5.1733537 0.7207329 -4.962114 -3.5580692 -7.173251 4.056997 3.281452 -2.7369082 0.8952396 4.9027734 3.9251707 -4.207196 -3.3664114 2.9847002 -4.6062255 -3.6859941 -7.160489 -0.31482908 4.8960805 4.796839 -3.9045336 -3.2625222 -1.4454184 4.885863 0.67525434 1.6358063 -0.7168906 -3.17554 1.510054 6.6632295 -0.5173458 3.6022038 3.3006272 1.4304899 -3.9799697 0.02972003 3.88941 -2.113832 -6.1864305 1.4477345 0.17129135 2.4453075 6.061269 4.3283763 4.288579 -4.4420094 2.6617846 3.591267 5.611387 -3.0032697 3.225806 3.813137 2.654212 -1.4288603 4.7197466 4.3665733 -0.9770187 1.2744954 2.237014 -3.213148 3.1528733 3.5122137 2.4948597 2.103567 -1.7845018 -2.8995845 3.6627495 1.9275054 -0.4673859 -2.926058 1.2148265 2.013778 4.68069 -1.6673476 -3.5620701 0.8082745 -4.556649 -3.7369962 -1.4875442 0.400482 -0.28645068 2.8474452 1.5375385 1.7527937 4.6981473 -3.4249172 1.9011661 2.2969024 2.0250053 -0.39785105 -0.36044607 -7.755555 -2.8277872 -0.9682323 -1.9798372 -0.5339884 -4.2015686 -0.13231984 0.5951764 3.201157 -3.0268877 -3.030641 1.3520654 6.043556 0.84183466 2.5571113 -0.47548288 3.4864533 5.6133666 -3.7418942 0.86974144 -0.54416025 -5.4002676 3.0318215 -5.6278844 -3.7062464 -7.3868957 -3.1643653 3.501115 -1.6117116 3.622123 0.115621544 -1.8654454 -0.6991852 -1.6718844 6.670657 1.7586616 -6.115613 -1.6208117 3.6632206 -1.8299489 -4.9882603 -11.792246 -0.72251034 -4.8901033 1.2756814 0.02524589 -5.186186 -7.5737047 -1.4566654 5.4258776 4.316618 2.3441324 -0.68276954 8.982437 0.9462177 -2.9943473 -8.451974 2.6645787 0.039150298 -0.72406405 4.5086913	Gibberosin K is a diterpenoid of the xeniaphyllane type isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a ketone and a tertiary alcohol.
36314	3.395918 18.066 -2.327388 -10.72335 -10.446168 -20.886692 -15.044676 2.5136275 -0.5123847 10.336475 15.752012 -8.654648 -0.083750695 13.652914 6.851747 -3.1506622 16.751827 -1.352646 -26.556158 11.29533 -4.3361273 -18.360668 -6.580981 -6.737079 -9.315099 -5.9547524 0.44403523 22.137775 -2.338109 -17.504183 0.1635104 -7.0470867 -1.3883587 11.260603 11.419761 6.255786 2.0759416 12.314074 -3.7323503 1.1284744 -11.160847 15.768698 13.433492 -12.239043 -7.406434 -10.085558 7.6533303 -1.7033391 -4.5355124 12.031484 21.518284 -7.298875 7.941727 3.7157512 4.7923555 4.1779675 -7.85046 -0.49433756 -10.474462 1.187076 7.261765 -7.6320577 -2.7171373 21.392702 -9.53181 4.914103 6.2896457 4.7200046 1.6796174 1.1514037 -6.9963117 10.47976 -16.985682 3.9363513 -1.4285791 -3.272534 -16.857021 17.162992 8.494034 19.937305 -5.2140074 -6.923475 2.5390112 11.5123415 -3.636346 -12.227034 8.382719 -7.827921 22.495197 -3.3776803 0.21091741 -9.146066 -4.5242677 8.555443 -4.15781 6.742204 7.3046393 3.397593 -14.211057 -7.9728003 1.7006598 -14.079559 -15.33869 -7.0805492 11.879793 4.355093 -5.1245055 -19.575478 -2.4825191 10.2823925 -7.5658426 -5.348974 -6.0961556 -4.7728987 19.979414 -9.807501 5.5208063 5.7796326 6.3424225 12.813707 1.3510036 -0.0429054 -9.481222 -5.416566 19.164473 -24.140993 18.635183 13.101382 -0.6834638 10.482472 11.309895 4.892239 -23.318624 13.538936 20.640741 8.381017 -2.5905137 -6.9621186 12.814765 16.917604 -6.494034 -2.088614 -5.9700603 5.234007 23.029303 -20.643446 -7.394083 8.703906 -13.838947 -0.45292526 10.439788 -7.097078 -26.963593 6.7719707 4.876632 0.6414893 11.419273 5.485371 12.31967 -17.969622 -14.31192 0.9375195 -7.373972 -8.563651 -3.1248546 -3.4161053 33.518105 14.307842 -22.308405 -8.790896 3.6222918 10.725201 9.953987 5.827762 -2.1511126 -9.793224 13.03219 15.164478 -12.514592 -4.2391872 6.133406 1.5034552 -20.72505 0.6742858 3.4928217 0.6623807 -19.92332 9.273584 1.3572462 2.2027066 16.731728 3.9707713 2.4507277 -7.997356 0.38927123 -4.661594 19.50265 1.7028552 -0.5498443 4.805944 -3.1403828 -12.596215 5.3543353 18.19369 6.1427054 2.8374183 13.254156 0.67967093 15.980632 14.368668 3.7532294 5.203051 -3.6335392 -8.237784 6.3037443 7.5253534 -7.2270403 4.270235 6.081362 -0.22065344 5.4482226 -12.788658 -12.381073 -0.21166492 -15.356047 -5.0846834 4.992198 3.8607066 2.7442532 4.348652 10.3368635 17.93411 2.488437 -4.2239 -1.5567948 4.6223636 -0.9253286 -1.1521366 -7.9009266 -10.970756 -2.7849107 -0.7829443 -10.189108 2.0834904 -4.337815 -11.426368 0.76976097 2.7946384 -12.855008 -3.6286597 5.795718 10.758388 -1.8405535 -1.6132475 -5.3861856 9.148372 6.4779735 -7.885807 4.7535377 -2.6460152 -8.327443 -5.137491 -9.684409 -0.583478 -10.16797 -5.5171676 -4.33777 3.34777 5.9816847 -0.45124662 5.443337 -8.396676 1.1087006 21.225105 20.628433 -6.5637207 1.1726595 7.231486 -2.5857391 -2.3400443 -22.549084 -13.1015835 -8.537312 14.8589 5.7932634 -9.45639 0.7005533 -3.091399 14.2531395 2.1014705 11.861622 -2.1302435 26.147795 -2.6498866 -3.0051246 -24.826078 4.2209697 -2.6145437 5.5478544 16.544207	Paclitaxel is a tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark. It has a role as a microtubule-stabilising agent, a metabolite, a human metabolite and an antineoplastic agent. It is a tetracyclic diterpenoid and a taxane diterpenoid. It derives from a baccatin III.
54675779	-3.2006254 7.4203763 -7.524819 -4.5183015 -4.0728674 -11.885849 -3.5933883 2.2196882 1.461076 5.7131248 6.486405 -11.319982 -2.1150036 10.728438 5.088902 -2.5782895 9.66582 -2.629281 -21.211323 4.306501 -0.45496464 -13.808523 -5.0212097 -1.7495543 -0.2747276 -1.0705153 0.21630125 9.518944 0.02067225 -10.630359 0.5033023 -2.7498991 -0.010471642 8.828075 7.681714 2.7451034 -4.7131824 7.769212 -1.5087249 -0.057983346 -6.635011 3.8571155 3.7053962 -10.905062 -2.6943474 -1.6864433 2.5113537 -1.7310917 -1.610503 9.498128 7.841543 -4.7542267 4.3229356 3.6468372 0.9101634 6.135688 -8.200756 -0.93222094 -4.903829 -2.4147904 0.4816373 -2.1449506 -3.1570547 9.221786 -7.066519 0.51605904 5.8801856 7.7906947 -5.268701 4.07478 1.0257952 0.25627238 -8.520825 1.2606016 0.5219871 -6.006113 -6.0010304 10.383709 8.986144 13.352519 -1.5576084 -5.2720633 -3.3537166 6.459537 1.1867204 -2.7836807 4.520369 -2.4774232 9.1301565 -5.760639 -0.7347437 -1.1794469 -3.4915247 -0.63728774 -3.2332413 4.357431 1.3326992 2.5364966 -4.365146 -1.4283512 3.516524 -11.297793 -13.220043 0.0747522 10.109801 2.2672105 0.885203 -4.9844503 -4.1561646 0.24954735 -6.796861 0.37722346 -2.5150669 -5.1606402 13.611436 -4.6956 4.966225 0.24230807 1.0691578 10.856262 2.613482 0.1563126 -8.575343 0.16853325 6.6919107 -11.264824 8.634324 5.296682 -4.308641 5.687222 7.9111896 0.32683343 -13.048298 3.6616018 17.29425 6.165283 2.5847774 -1.9860312 9.981316 10.903125 -5.179111 -3.2525194 -4.570943 1.5237095 9.190295 -5.110491 -6.5450997 4.423293 -10.200987 -1.6113577 8.449733 -2.50785 -19.536343 4.9999657 -2.4690268 -1.0329938 11.80979 2.458171 0.96043 -9.241038 -5.00407 2.4496565 -4.7924733 -2.8824918 3.903325 -5.4904346 20.404856 7.458431 -8.377272 -6.969967 -0.049113225 5.9968038 8.9106655 -0.5837635 -1.7979612 -3.5448675 6.240581 4.2910056 -6.1298285 3.885926 -0.92454016 -2.9269574 -13.512344 -4.81991 2.3553612 -5.448553 -9.097879 6.7811384 -0.06749477 -0.5156189 8.026653 3.4637291 1.8529937 0.7563567 -3.0909874 0.03912174 10.580342 -1.946189 0.024023902 2.3431287 1.3857474 -11.429836 1.6033983 7.4933667 3.7207093 0.28396025 4.739587 -0.91743726 7.2309856 5.4499598 0.9147026 8.696343 1.0275146 -5.050409 5.9373546 1.8939053 -0.20152988 6.431732 0.44301564 0.29101187 0.3750252 -9.914097 -2.9456196 3.5197713 -6.983437 -5.3855247 3.0165524 -4.586916 2.256666 -2.957938 6.2483377 6.164641 1.3921626 -1.4209082 -3.9468265 2.7739851 -1.4033705 -3.3415525 -1.8385811 -7.784093 -2.539006 -2.8854837 -8.249933 2.4126556 -2.3460243 -6.498546 1.145014 1.9470286 -0.9744287 -3.1728163 6.70808 2.7143505 -4.1032047 6.999715 -0.46242672 4.282876 3.8386154 -6.0865483 4.306372 -2.1109486 -1.8932258 -8.644269 -5.581176 1.2416381 -4.728953 1.4061148 5.1855507 4.0143867 3.1144445 1.330298 3.0253577 -4.597853 -0.36145115 14.39698 8.440853 -0.88039225 1.9249347 8.633995 0.6302785 -5.0946593 -13.651634 -9.028017 -3.0333574 6.0070114 4.200983 -8.303641 -0.264587 1.0141752 11.003646 2.892476 1.3491799 -3.357765 13.480375 1.2553471 -1.0919456 -12.031772 8.356281 0.40717286 7.6751184 9.024473	Oxytetracycline is a tetracycline used for treatment of infections caused by a variety of Gram positive and Gram negative microorganisms including Mycoplasma pneumoniae, Pasteurella pestis, Escherichia coli, Haemophilus influenzae (respiratory infections), and Diplococcus pneumoniae. It has a role as an antibacterial drug, a protein synthesis inhibitor, an antimicrobial agent, an anti-inflammatory drug and a bacterial metabolite. It is a tautomer of an oxytetracycline zwitterion.
91826603	14.453775 31.106726 15.231423 -29.225004 15.874945 -42.314747 -5.933632 32.443947 -8.261309 19.358799 29.435436 -38.26728 -3.6710064 -10.895314 -3.9442253 -23.475872 -4.153752 16.088598 -56.886013 12.158509 -38.975258 -34.96067 -12.535018 -55.03351 -22.301487 29.890985 4.758892 42.53873 -28.176878 -30.212902 3.8721483 -25.926832 -7.6610184 32.73876 44.972008 22.879747 -20.43952 68.492874 -9.0809765 28.521439 -26.033007 -28.913214 -6.38901 -15.070901 -49.66684 -1.5849894 -5.0950155 16.852747 -5.2810855 40.182785 47.328217 9.10532 35.334225 23.360903 38.564392 -33.662098 6.246462 -1.2642409 -11.9500885 -17.455505 1.0344554 -50.490463 12.598879 56.07564 19.329842 7.0151296 6.3735995 -7.6621914 21.942764 -10.494042 -1.3481555 2.5696702 -38.55859 32.081284 -10.746218 0.4833398 -29.05578 33.0758 4.870216 13.178841 -40.256577 -18.008265 -4.9401345 25.461317 12.245542 -8.470602 30.71259 22.132664 60.117535 -22.341415 8.198854 27.744957 20.510393 0.15842725 -9.867608 -4.860813 24.224257 -5.3599057 27.457516 23.043419 35.37598 25.482855 -34.440407 -8.418416 -32.061295 17.773834 6.3013005 -3.338213 15.213638 52.144047 -34.722218 18.204126 -33.343433 -0.6109981 25.605766 -2.756167 -10.151804 14.697722 37.16589 37.90211 58.870365 14.93303 -49.435 -6.7537146 22.799337 -79.00613 54.846905 56.122757 -0.9172994 38.05188 51.528427 -19.99676 -33.196312 39.523 48.64408 -6.882645 27.156984 10.754308 72.31093 11.781544 -30.416605 0.43727347 -2.5982056 27.519297 68.45654 -68.48367 -15.390737 66.04188 -44.603493 10.576417 24.781067 9.760065 -42.62041 7.982419 -18.863108 22.379936 46.634987 58.76967 77.567696 -6.8288236 -57.51454 10.450222 -40.652348 -31.256466 36.928856 -8.184795 53.08167 42.635727 -42.128292 30.313747 30.108408 54.225777 2.555136 0.22661786 -15.413968 -8.652117 74.31991 35.628063 -42.683636 -59.95796 -1.4005407 10.132666 -29.345146 4.1012487 28.377234 15.031236 -8.03585 -0.778033 28.626743 34.61888 18.97075 66.75497 -7.4890037 4.106366 -9.94618 7.882967 9.260045 25.514284 14.619988 9.6549015 -40.160557 -12.31136 23.662003 34.918247 17.244482 -23.987167 2.9733505 5.3519073 7.046566 24.271517 -16.589657 -12.668679 11.766693 -35.520576 -12.060507 4.5874333 -32.00536 -6.7311764 47.12503 -15.819928 -18.633312 24.168442 -23.214684 28.30008 -77.00285 -4.1622252 -30.383259 5.1239004 -24.464846 32.446255 0.5748372 17.680119 -21.666666 -24.14109 8.358557 4.0240636 62.80569 -4.3202453 -29.561182 0.21878032 1.9636723 -7.032986 16.82745 -20.205362 29.916119 9.593475 8.194245 -15.294055 -19.068012 24.258312 28.659912 0.9282339 -6.037892 9.627701 8.183711 0.06871998 23.02821 -47.190647 -27.397322 -11.015159 6.491722 -27.646877 4.276269 -25.59182 36.737328 -5.632349 3.3213289 -17.742546 41.430195 -17.1537 -17.856619 -10.340254 15.428435 2.0523357 28.524714 50.77314 -18.668476 -37.049488 32.38364 -7.087849 -13.178856 -13.380958 -19.287565 -7.6789055 45.7377 4.4721184 6.495699 -15.313224 29.67696 13.692388 43.332104 5.353825 39.425114 -11.18094 20.915155 -51.152786 9.104123 -0.3460995 23.307444 30.295103	Lipid A 1,4'-bis(2-aminoethyl diphosphate)(3-) is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino groups of lipid A 1,4'-bis(2-aminoethyl diphosphate); major species at pH 7.3. It is a conjugate base of a lipid A 1,4'-bis(2-aminoethyl diphosphate).
71728358	-1.7319801 5.402451 0.22943032 -7.852437 0.20240797 -11.561443 -1.5929294 4.277948 -5.885436 1.6365411 4.6485305 -7.285013 0.6566486 -1.4878215 -0.65689695 -4.33834 -0.36598206 -0.20732106 -8.830086 6.444539 -8.631152 -5.02529 -3.1760435 -8.222893 -2.1930356 1.7468143 3.6071568 3.8952637 -3.787899 -7.6052547 -1.5031142 -3.8800945 1.8372433 5.380913 1.2638764 5.50921 0.7512631 5.2768254 0.6500356 9.536369 -4.3200707 1.1628915 -0.7946727 -0.8126995 -9.973971 -1.216784 2.0035796 1.9677854 -4.206157 5.9486356 6.908286 3.8400233 -0.0082950285 4.912762 3.4975984 -0.94541234 2.3717458 0.22614348 -1.9267182 -1.6586844 -0.24956372 -3.1091301 6.9163847 4.603863 -6.6726174 5.841487 3.0597346 2.0921583 -0.122067355 2.1858907 0.8246453 6.842484 -7.4309764 0.5771582 -4.0417366 -0.5535142 -4.5070925 -0.1437451 0.915153 7.426089 -6.062483 -5.472338 -1.8937554 5.1449313 3.844494 -4.410592 0.9517937 3.8460982 4.805451 1.4701483 -0.90628684 -1.5755206 -2.2092562 5.4860144 -0.8169477 1.2798704 0.20438327 -1.787078 -7.1560802 1.278957 2.058709 2.1733422 -4.693302 -5.7209635 0.67603326 -3.645237 -1.6874971 -0.40182802 -0.16361636 4.9009523 -4.004358 -6.1225033 -7.503763 0.6341077 2.0878525 -3.6584888 5.02031 5.4234247 2.1224177 5.9088116 1.8833265 -1.2306887 -6.6441956 -1.2669781 6.1514006 -7.1912413 8.718887 10.474988 0.10979954 0.8648961 10.604033 1.7690936 -7.8542128 6.75933 7.446164 -1.1279601 -4.268944 -4.0864606 11.090272 -0.05158656 -2.150793 -1.8502854 2.9234045 7.1772227 12.902406 -11.1591 -2.0743883 4.7281537 -7.3091946 1.8139917 6.118059 -3.2155688 -8.372723 2.9303896 -1.5283177 1.041953 7.987049 3.259809 6.3845906 -5.159794 -8.319598 -0.4615188 -4.080299 -6.300526 3.2665277 -7.6575155 14.235571 3.5865765 -3.9635289 -1.0813636 -2.3941998 3.0389068 5.211274 0.5108638 0.62174976 -3.9787917 14.340738 7.463168 -11.260351 -11.15617 9.302256 -3.4257386 -6.284119 3.1535358 7.781576 3.9885263 -5.6954155 1.4068109 3.1249928 4.2149005 10.836808 5.0016074 2.3783681 -6.319278 -5.302069 1.4353657 4.726664 3.3939261 1.7330961 -2.6739056 -5.9613624 -7.1719613 2.7988217 5.2221103 -0.7005319 -2.3768356 5.603676 2.0536225 6.633439 5.4697156 1.9946995 3.7807794 1.413517 0.15795863 5.6862555 3.1061606 -9.070276 0.32088032 4.500146 -1.1104891 0.8202543 1.3895504 -6.2245507 2.8061328 -11.65431 1.002082 -1.3723552 2.691353 -6.205065 3.7897909 0.64673287 5.6412106 -6.3297224 -3.2261887 1.421948 2.0968547 2.8611534 -0.20347875 -1.6045586 0.52705264 4.362364 -1.1817507 -2.1208723 -1.0755384 1.9696041 -5.8772993 -0.7349328 -1.9386592 -6.9838066 3.0363588 7.4871416 6.926547 -0.03855847 3.4975767 -5.3953667 1.094208 8.668047 -6.0581994 2.9634862 -2.203026 -0.18272892 -7.068749 -2.617567 -0.015843086 -0.90868 -0.11750721 4.0565314 3.8743663 6.0127025 -2.2264977 -2.0650356 0.6769714 4.8007307 7.2397056 9.88294 -3.4619253 -0.8539043 2.2131622 -4.512889 -1.7530224 -7.051516 -2.5313997 -2.6509686 4.6490116 7.5716214 -1.9202782 3.7435722 1.0840724 4.800146 -2.9595134 11.282343 -2.7498407 6.4776154 -4.7375784 -2.1667342 -7.270939 0.649245 0.31856942 6.03945 4.852033	Phe-Asp-Cys is a tripeptide composed of L-phenylalanine, L-aspartic acid, and L-cysteine joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-aspartic acid and a L-cysteine.
56927712	2.3308241 7.3078732 2.889342 -3.1863153 -3.5902147 -9.386071 -1.8604892 3.7184463 -0.057002604 2.3666744 6.310368 -4.71277 -1.0015322 0.37242466 -1.3108532 -2.7069745 -1.8523695 -0.47704932 -8.44025 3.5161588 -7.6666627 -7.248204 -4.424362 -4.496271 -5.2909875 2.4475517 1.7525696 3.420616 -3.080653 -5.5172324 -1.8148382 -4.5745583 -0.9429091 3.7795699 4.9851584 4.2773747 -0.23076144 4.5997605 -2.2425601 4.7937484 -4.8262963 -0.4002672 -1.5515683 -2.502648 -3.9422765 3.0122159 2.148895 0.6426065 -3.8239772 1.6495075 8.567863 0.37850356 2.96131 3.4276557 5.7173843 -0.41126636 2.1340296 0.32538196 -3.3244166 -2.1513972 1.053036 -4.426872 2.93875 4.0580025 -0.9195278 1.7161369 4.60744 -0.17599621 1.56074 0.001954943 2.1836352 5.2400055 -5.3254023 -0.2608152 -3.498308 -0.515795 -5.47349 0.21427521 0.7704623 3.1664221 -3.3319032 -5.491631 -1.1009897 0.04509777 1.2994504 -3.9149752 3.5938401 5.3928 4.5187507 1.2091298 -1.449853 -1.7684734 -0.10522784 0.9287164 -2.2591095 4.6754737 4.4461865 -0.9070547 -1.2322713 0.27696306 5.197142 0.9771919 -4.335747 -4.6914625 -2.3180227 -4.1641254 -2.8282917 0.78916484 1.3311112 2.7403386 -2.9652123 -4.728 -3.1696432 0.8711875 5.4283204 0.7767228 -1.7248853 -0.44950032 3.8842924 1.9582444 4.9079638 -0.030460618 -8.134502 -0.8004167 1.4491612 -4.1384225 6.374046 8.320185 -0.8384472 2.3117094 4.081362 1.6939571 -5.5286765 3.1933224 6.4493046 -0.24733917 2.1520596 -0.9736882 9.188291 0.1479694 -0.66149306 -1.1958828 -1.2365465 4.996495 7.906761 -7.6757107 0.80340403 5.373858 -0.7879055 1.0036836 1.7035705 1.5814409 -7.50284 -1.6068625 2.3039985 2.3034282 5.905069 4.8241353 4.623189 -1.1136566 -5.3522987 2.4014845 -2.1556168 -4.0865536 2.0479288 -4.206294 7.1728816 0.7121843 -5.0218987 2.079377 1.0788693 6.1720386 2.5526109 -2.2228541 -2.1122682 -0.9481956 8.584501 6.2694855 1.4291775 -6.4401536 -0.10252696 -0.17018168 -5.7925153 1.3081291 0.9427716 -0.7767793 -0.38888136 0.561401 3.6264892 2.5619547 3.097628 7.300605 1.9834911 -1.4829232 -2.3880777 1.5231835 3.9938407 1.2492328 -2.9080076 -2.1793466 -5.2800922 0.27594045 4.176388 4.6802707 2.6860044 0.20765796 0.78643715 1.7758368 4.5751905 3.7794209 2.4656382 -2.3267217 -1.0923812 0.98529726 -0.17019024 1.4352539 -3.021699 0.7072398 6.1224213 0.15952666 -1.5998064 0.33631578 -1.7595683 3.3514717 -6.5081506 -2.6205935 -1.0011262 1.8237165 -4.1029716 2.2418153 0.47503302 4.5822306 -2.6381383 -0.16379586 3.1948693 -3.358159 4.1572237 -2.603738 -2.371793 -1.9965826 2.243593 0.3022845 0.24547477 -3.207643 7.101907 -0.86875093 -2.4972117 1.1193957 -0.6201631 1.2062917 4.5128913 1.7859426 0.0009736307 2.9619477 -0.84527457 -0.17253563 2.025037 -4.0503526 0.35509542 1.0398207 2.7284694 -2.7686694 1.3331567 -1.5557762 1.3454146 0.6809665 1.5132153 -0.21790372 4.4715633 -4.571414 1.4431612 1.7850827 1.3263266 -0.27460605 7.529069 5.0050197 1.0273733 -5.963782 -0.6736238 1.180965 0.77112234 -1.432827 -2.9135327 0.014543752 6.2032037 -2.2653852 -0.23813695 -0.055263825 2.902273 0.5820585 7.2542872 -0.17078412 4.938469 -6.4351335 -0.32241476 -4.5188584 -4.327404 1.6238012 5.1906567 3.2529306	3-dehydro-L-gulonate 6-phosphate is an organophosphate oxoanion that is a trianion arising from deprotonation of the phosphate and carboxylic acid functions of 3-dehydro-L-gulonic acid 6-phosphate. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 3-dehydro-L-gulonic acid 6-phosphate.
70679040	3.3204064 7.3918357 0.6762338 -6.401354 3.6626143 -8.245952 -2.910148 4.8330307 -4.847489 4.0536532 9.1079855 -10.3212805 0.97481555 5.2916284 0.322365 -4.8908143 -2.9066687 2.5212553 -16.181688 3.0065794 -7.142801 -7.7210436 -3.862463 -9.297017 -8.254774 7.692287 -0.17748198 12.493974 -5.965442 -8.334666 0.8391019 -5.38089 -2.9214172 6.044323 11.708051 7.3430686 -3.806632 13.460449 -3.924965 4.795951 -2.7619324 -7.07897 -3.7933767 -3.7466245 -12.815977 2.0308821 2.1835442 0.46109354 -0.5438881 3.0057578 9.652818 0.67674065 7.335933 2.1982768 7.059738 -7.427814 1.4722269 -0.5127546 -2.7047458 -8.061638 -0.9258236 -11.839701 5.5602193 12.648688 2.391211 2.4612775 3.4119248 -0.70881414 3.2473302 -5.360998 0.5324959 3.3802636 -8.02318 4.580912 -1.4375507 3.4902644 -7.4123716 6.446561 2.465259 6.512816 -6.244781 0.16781072 -0.11017592 6.3921885 0.72372717 -2.5710158 5.9641113 3.3555877 14.154527 -4.2315774 -2.2975042 2.613502 6.447652 -3.4825187 -3.328397 3.8887458 3.6096878 1.1098418 3.4490116 7.2731037 7.235879 4.7451897 -3.3096974 -1.3941201 -8.574078 1.8012245 -0.26079544 -0.9246982 4.9201517 10.287884 -8.472976 -0.6827311 -12.233886 -1.8472015 5.6468005 4.0347905 -3.220035 3.7240398 5.8331275 9.604426 12.911869 2.595641 -8.704303 3.41206 3.7915127 -21.035007 12.737072 15.680088 -1.3746389 7.57246 12.26746 -6.8515887 -5.8582625 3.4070878 7.5404496 -1.9137768 4.458332 2.0859966 15.927916 0.40446216 -5.739381 1.5456187 1.1285166 5.603689 13.750532 -15.752031 -2.00634 12.925902 -10.091322 -0.18816803 4.1435666 -1.3566539 -13.481588 3.4433594 -4.2446976 4.4009714 3.0575805 12.337121 14.6616335 -2.1555917 -7.130268 6.5074873 -6.504254 -8.484193 9.033052 -1.4085444 6.2624803 9.447992 -3.7736118 6.050079 4.913928 13.807548 0.1791061 1.0087782 -3.0365717 -2.351565 18.295403 5.740515 -9.432009 -14.016292 1.1225204 2.6653662 -6.8444514 -4.6618347 8.310583 4.7801776 -4.200126 1.5099479 4.5418797 8.341941 6.962337 15.186158 -1.5383029 -4.604015 0.3828642 1.3663378 1.4109187 5.6146073 3.076758 0.97790116 -5.923962 -1.0266513 3.7135274 2.4688292 6.3035865 -2.9196022 0.5674598 -2.3789337 4.611038 1.3051169 -2.3505218 -2.2183576 0.48478 -6.223788 -3.8226378 1.6942816 -2.7106788 3.1931858 10.790022 -3.0056 -3.754878 3.8406904 -4.2064304 2.1906362 -16.65299 -1.5783126 -7.4730077 -0.7002568 -3.7693105 7.480331 3.3183773 5.850791 -4.5873947 -5.644851 5.1635995 -2.1846228 10.39454 -2.018228 -6.1962333 -2.5373135 -2.216453 -0.43985116 4.7112727 -5.4507346 6.5244527 3.762109 -2.2261868 -1.6872171 -2.430526 6.27843 4.077626 3.670832 2.2262843 3.706514 1.087505 -1.8838758 4.9625096 -6.2435513 -5.9307523 -2.7163131 4.2594123 -4.771184 -1.6243045 -4.9244213 10.264645 1.4262156 4.4354625 -4.159112 6.966719 -3.8323162 -4.718603 -2.34227 2.0040374 -0.23691343 6.66537 11.39435 -0.1158657 -4.1313624 5.9377527 -4.551889 -2.4753826 -2.0541904 -5.5869956 1.2383084 9.93532 1.9449056 1.3639634 -0.886106 5.659152 3.5569935 9.259154 3.881274 6.5278645 -6.247351 4.028138 -8.247404 -2.7400262 5.362579 3.451351 4.9540997	15-methylhexadecasphing-4-enine-1-phosphocholine is a phosphosphingolipid that is 15-methylhexadecasphing-4-enine substituted at position 1 by a phosphocholine moiety It is a member of phosphocholines, a phosphosphingolipid and an ammonium betaine. It derives from a 15-methylhexadecasphing-4-enine. It is a conjugate base of a 15-methylhexadecasphing-4-enine-1-phosphocholine(1+).
2809	-2.7019231 6.980307 -3.9670012 -1.4723527 0.0026054047 -7.14306 -7.632206 1.2972782 -2.8839283 0.4864158 2.9396977 -4.4937754 0.69303757 4.8903813 2.272064 -0.5848545 1.7766851 2.9715915 -8.125441 4.2404523 -4.3616476 -1.6395266 1.4882795 -6.1098347 0.10387381 -0.5234836 -2.6187687 4.4483514 -2.426773 -4.178757 -2.975539 -1.0723901 4.855017 5.038297 0.21655528 6.001682 1.1714172 0.88768667 0.6873584 0.68085515 -2.4658685 2.1087892 1.9795569 -4.7060986 -2.4265165 -3.2911317 5.9320784 -2.7109969 -1.0991158 2.0404806 5.675054 0.14560542 3.8226151 3.6671054 -2.045299 0.5937012 -3.0873363 -4.414848 -4.726349 0.08399419 -0.94012386 0.98466045 -1.0995142 2.3653593 -2.568704 2.0233433 -0.19838862 3.5079434 -2.5034866 3.1614783 1.0964371 5.2903605 -2.0939074 -1.8779118 -0.7932582 -3.6418395 -4.045395 7.0090566 7.6502595 9.0736685 3.6264696 -4.6159225 2.1759431 2.1904492 -1.3296249 -1.439085 0.9010054 -1.1227174 7.1911674 -2.4834468 -2.0157735 -7.1452794 -0.8126298 2.1624537 -0.3649819 2.7034416 -1.5821418 -0.03212247 -6.879192 -0.9542768 -2.0313985 -5.0625772 -5.909289 -3.1051695 5.5730815 0.47100455 -0.35183775 -4.2826543 0.15908086 3.1902006 -1.7183605 -5.841242 -4.79721 -3.6593347 6.426656 -3.6821947 3.9178758 1.4951326 0.83175373 5.381897 2.1287477 -3.4103713 -7.0141726 -2.5071824 8.936517 -5.862949 7.255403 4.320299 0.48511106 1.2300861 4.899274 -1.5854514 -8.005436 2.6522384 9.38514 4.532487 -1.2989854 -4.3109 2.4269037 5.7815633 -1.7132672 -1.1346829 -0.5863574 3.7294617 9.860848 -6.229744 -3.768068 3.354086 -5.3120704 1.7030318 9.043473 -4.7529216 -12.38814 1.193649 -0.7274332 -1.074139 6.5403433 -0.5589756 0.32035667 -8.097595 -0.8473575 -0.35520753 -6.4111547 -0.922846 4.5184007 -3.8408182 12.887379 4.333737 -3.6821408 -3.9577646 -1.7035009 -1.270309 7.632024 -2.5154073 4.240153 -4.6262026 4.395901 0.43288603 -4.3272285 2.23973 5.73962 -1.3780278 -6.6821666 -3.6040897 4.6831574 -0.9677676 -8.346799 4.97963 -0.9821962 -1.265812 10.092415 -0.08631015 0.4572427 -2.7173753 -6.0612597 -1.7079698 5.3461246 -1.6196383 -1.2738521 -1.7903686 1.1726298 -9.843132 2.1682653 3.9587312 0.40954348 2.6089852 0.8669686 -3.50246 5.9498534 2.4909546 -0.7754493 9.50308 4.036508 1.7985874 8.040461 1.1042693 -2.8801143 0.98848945 -1.2860867 -2.76668 4.2376227 -11.1743765 -5.7841606 -2.9546547 -8.232179 -1.0655162 6.453923 -5.00839 2.2145994 -4.2142687 2.2584682 9.615982 4.353709 -2.4145265 -2.0162823 0.32002342 -0.28087637 0.8219558 0.34469953 -0.3326439 0.24094665 -7.1444855 -5.4275775 2.8502595 -2.48495 -5.403646 5.325803 0.82896185 -4.8189645 0.89982575 4.6810374 5.836203 1.8248894 -2.005471 -3.7252192 0.32795957 5.589382 -4.1500993 1.1928983 -7.198932 -1.7413881 -2.8316185 -7.2581515 4.411076 -8.031076 -2.5614607 -1.2329059 0.8632126 1.2284877 4.2687354 2.397194 -1.4421109 1.4490058 9.655055 9.650596 -4.293441 3.4048903 5.0696354 -2.046258 -2.0369773 -8.042546 -7.586056 -2.5838563 6.7030926 2.9609845 -2.8230817 2.8026772 -0.14965183 5.176416 -1.5668831 1.8917946 0.4997879 6.4304504 -3.8675349 3.6494706 -3.6114328 3.5135036 0.22658151 0.6811836 3.9294558	Clorazepic acid is a 1,4-benzodiazepinone in which the oxo group is at position 2, and which is substituted at positions 3, 5, and 7 by carboxy, phenyl and chloro groups, respectively. It has a role as a prodrug, an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a conjugate acid of a clorazepic acid anion.
86289829	1.5517331 4.915633 0.81907624 -8.129616 1.0494597 -11.040469 -1.244339 6.2594748 -1.6558313 3.9522889 3.4140475 -11.205746 -3.641913 0.8761935 -0.91984004 -2.1973724 -0.3051685 1.876781 -17.785486 4.1370354 -9.488905 -10.4485035 -3.037245 -14.9183 -5.945193 8.153037 1.2250023 12.604576 -4.767685 -6.5917587 2.6442432 -5.332453 -0.7767683 9.283273 13.2743635 6.566693 -7.333075 16.780464 -4.654921 6.965792 -7.1305914 -6.7536407 -0.8119439 -1.6891644 -11.114375 -1.6150767 -2.4711733 4.3569374 0.3158925 13.599279 8.680312 1.6795688 8.364606 4.224442 8.878148 -6.507987 1.8667425 3.0429654 0.00623345 -3.6107538 -1.090883 -13.528289 3.099762 16.038187 3.0925348 -0.4058219 1.6339908 1.393316 2.9595408 -5.3715677 -0.3831657 1.5545685 -9.136464 8.499945 -2.265007 -1.7226034 -6.2963247 10.0512085 2.0153346 4.633124 -12.705107 -3.9673026 -0.4372491 8.127596 4.9296923 -4.844014 5.83712 3.41326 15.577394 -6.4573207 0.63247204 5.4765663 4.9201794 -0.37481812 -0.35428777 -0.82404554 1.4287592 -0.49980134 4.557827 5.218036 8.537493 3.398091 -8.688459 -3.1415803 -3.981779 6.700099 -2.362248 2.1658702 1.7990453 11.048023 -8.138388 5.195424 -6.6540346 -1.2552894 6.2242403 -5.5878806 -1.6741333 6.518139 8.7204075 11.231435 12.671018 5.4955363 -11.09156 -1.7427604 3.8671248 -19.689293 12.606742 13.466422 -6.0877867 5.8261786 11.723037 -5.681321 -9.908864 8.682978 12.657851 -2.4952686 5.392336 3.5291631 18.389004 2.732161 -10.2142315 0.48207444 -0.19334371 6.8270926 16.618809 -16.590128 -7.9606223 15.62303 -11.908482 2.2868342 5.806243 0.63897806 -10.912248 4.6219954 -5.2009044 5.266794 12.588321 13.5145645 18.868324 -2.7139883 -15.551393 2.0516512 -8.13322 -8.114509 6.0522757 -0.13846007 15.131438 12.371698 -7.381598 6.2169557 5.2487593 12.535903 0.6880591 0.5788983 -3.627496 -1.7633585 17.636787 9.482296 -14.114862 -14.434236 -0.23842865 0.88015026 -8.881043 2.1977897 8.412283 4.442909 -2.8773904 -1.7574912 7.0438566 10.150229 6.3110213 15.221594 -2.4288855 -0.831133 -0.352173 3.8604245 1.7983102 7.3773193 6.719909 2.6362495 -6.683977 0.32256505 5.7672486 8.29133 4.233003 -8.087154 0.55298734 -0.71763307 0.66232467 3.0316393 -1.0203625 -2.1109571 0.39110732 -9.906663 -1.7748489 1.5098841 -7.0611854 -2.041406 8.849285 -5.824402 -4.2125077 5.0557175 -4.764883 7.637587 -19.899817 -0.7739294 -9.153623 2.950008 -6.0037346 9.413227 1.2110517 2.9679904 -5.146857 -3.8048677 0.76009697 0.081334315 14.909797 1.0202098 -8.15245 -1.8593776 -3.1038997 -3.0867994 2.311752 -2.1525238 7.6124268 4.219259 1.4306146 -4.2724423 -6.064772 3.5185893 8.820598 0.39967006 -3.6037676 4.9755483 2.0194974 -0.35279337 7.678621 -11.617218 -7.6356964 -0.59116894 -2.0235064 -6.908486 0.008669319 -3.6471019 5.8477592 -0.032068044 3.6626816 -6.939583 10.260633 -3.5154233 -4.9448433 -4.222005 1.0029595 1.5900716 7.1980314 13.562688 -4.4281836 -7.35728 6.4531045 -3.7002122 -6.5253043 -2.8116941 -0.55935013 -1.3710577 9.984534 -0.49730748 -2.1484103 -1.8265554 10.113962 4.901249 8.207036 -1.1965144 12.454272 -3.5659003 1.5941777 -15.74743 4.3255944 -1.9053732 6.2216516 7.298409	Bhas#40 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the (omega-1)-hydroxy group of (3R,21R)-3,21-dihydroxydocosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R,21R)-3,21-dihydroxybehenic acid.
2907	1.6261024 4.399984 -2.4449048 1.2438576 0.21638668 0.88141793 -3.3695674 0.52714175 -3.946223 2.405149 5.1405168 -1.9231714 -0.9818876 0.95278776 0.30377495 -0.71250755 1.8734928 0.51470935 -4.5557847 3.090266 -4.790128 -1.9771346 -5.8289843 -3.5281086 -3.5190456 4.736458 -2.2885563 4.0719028 2.853219 -3.23587 -0.2548309 -2.0897303 2.153267 6.4292192 4.6083083 -0.16141395 -0.110757746 3.9726624 1.5221874 -2.592434 -4.3584633 -4.185698 2.026093 -1.3689305 -1.8485634 1.1622704 2.9419947 -4.207878 -3.0483081 0.11937022 2.8452017 -1.9169276 3.4908686 2.701643 2.9268627 2.408492 -1.1329712 0.092489734 -4.276836 -0.7492717 0.1135225 -0.45450673 1.9976071 6.2777905 0.16290832 1.3265778 1.4439247 0.69021744 0.8578613 -1.8295501 -0.14135164 2.3744822 -0.3790763 -0.98503166 -0.24343748 0.39174685 1.9075863 3.4565773 4.848706 1.0554783 -2.0890987 -2.174604 0.60439014 2.7676883 0.2122056 -3.1781456 2.8075008 1.1153684 6.8891373 -0.36091977 1.4218938 0.5313188 -0.5787215 -0.81682235 -5.500815 2.6907353 -1.2429425 -2.3229907 1.0133331 1.2939116 3.8012998 -1.3491806 -4.9866343 -1.9941769 1.9173963 1.7129278 1.2423668 0.6488403 -1.0774703 5.241143 -2.5974622 -1.2706995 -1.0188606 -1.3284011 2.6079233 -1.4964429 -1.6803067 1.167858 1.2821356 4.290041 1.174478 -0.01565414 -5.1977882 -1.1709409 2.7821505 -6.7054467 5.5340996 2.263747 1.0994675 4.26003 3.4319017 -2.5072865 -6.8321576 6.450327 5.7727313 1.6916254 5.130424 -0.8118377 4.572546 0.2533027 1.1411428 0.5845239 3.3078613 2.5355542 0.10925698 -1.5528936 -2.0870676 6.723767 -3.4035501 -0.7036894 -0.21863124 0.14516503 -0.94847256 -0.94264984 -0.3577664 -1.3699416 4.7278748 -0.03393349 0.6921765 -1.1879385 -2.2093468 -0.6935638 -6.5070715 -1.0685433 0.371036 -3.6801047 6.812254 4.1994076 -4.0540934 1.4185901 -1.1961672 -0.46121478 2.3800254 -1.8051339 0.814503 -3.1630492 2.111664 0.54074013 -4.155016 -0.59246725 0.54344976 2.1814163 -3.5281482 0.9035271 2.4459636 1.6853285 -1.1112324 1.99996 0.5536804 0.16256458 4.9871316 3.095006 -0.5438065 0.82699424 -1.6063118 0.44505173 2.2453244 -0.73537874 0.53799605 0.56972814 1.3718536 -2.164749 2.1410577 3.0420167 3.4855204 -1.2570919 0.58928275 0.93335414 -2.6517432 2.6390116 -1.5291322 2.3777728 3.7869394 -3.608744 5.3056164 -0.71059185 -2.4046414 -1.6118407 -0.7267345 2.113147 3.14016 -4.342929 -1.7718968 -0.45700485 -2.1068265 -2.3958411 -0.50829816 -4.658201 0.11693658 -0.2850306 -0.51819056 -0.3036244 1.1092052 2.5881686 1.8066343 2.888895 0.3630884 1.8396761 -1.58821 2.2591596 1.1687976 -4.2031975 -4.0585437 2.530999 -3.2322106 -2.8721664 5.2638144 0.48362935 -5.6114016 -0.42112026 4.6796174 -0.03877878 4.9678173 3.637974 -1.0050708 -0.41968685 3.024312 -3.24538 -1.8308487 -3.5835102 0.26545444 1.3709394 -0.7074983 0.88969624 -0.8472579 -2.2343845 -0.012428731 -2.0533996 5.3130107 1.4149549 -2.1066742 -0.27019674 2.1539462 0.61832 7.829616 -2.7495642 -1.5143296 0.024494037 -2.2209585 -1.7312018 -4.0244207 -4.592184 -2.9538507 1.1774938 3.2139325 -1.2921512 -1.6123481 -2.63133 0.6225661 0.8648547 1.440364 0.25064683 2.9639602 -2.55899 4.6406426 -2.2871237 2.7703326 1.8624108 1.5070555 0.27140337	Cyclophosphamide is a phosphorodiamide that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by two 2-chloroethyl groups at the amino nitrogen atom. It has a role as a carcinogenic agent, an alkylating agent, an immunosuppressive agent, an antineoplastic agent, an antirheumatic drug, an environmental contaminant, a xenobiotic and a drug allergen. It is a phosphorodiamide, a nitrogen mustard and an organochlorine compound.
6950184	0.71870273 1.0224338 1.3962349 -2.6890574 -2.5427186 -3.8106663 -1.4341584 -0.061685845 -2.4983044 1.1038417 3.7682471 -4.088718 0.4571835 -0.42654717 -1.6294489 -1.5383708 -2.6673012 -0.45914188 -2.1101527 0.70188487 -4.717361 -2.5668542 -1.6832588 -2.7449896 -1.4015727 1.6934009 0.8768118 2.144565 -0.51151043 -2.1267936 0.2091744 -4.5423527 -1.9034888 2.2674367 3.0090182 0.8520398 -1.0854322 1.4431208 0.36377418 3.4621844 -1.3689 -2.8936195 -1.1180512 -0.9587956 -1.867358 0.06516627 0.4205916 0.5409454 -1.0687051 2.920651 4.0584483 0.22441581 1.0107582 2.0354633 1.3015122 -0.22229472 2.0281813 -0.15550913 -1.8681287 -0.54830813 -0.46721408 -2.426515 1.0471026 3.1168766 -0.518902 0.8757236 2.3534977 0.60830003 0.5461492 -0.6857083 -0.39049128 2.1113262 -2.6840222 -1.9364719 -1.6614344 -0.21482489 -1.9077271 0.38400283 -0.46058875 2.4709225 -1.3927293 -0.68297297 -0.9085936 2.500856 1.4492908 -2.2600212 0.71241945 1.6175938 1.776543 1.2501289 -0.19940661 0.3705265 -1.1090962 -0.15483324 -1.8438615 3.0798 -0.09536268 1.5499058 -1.5006279 -0.38688308 1.279017 -0.3952404 -1.4349617 -1.1516597 -0.9944876 -1.1633112 -0.46110666 -0.21623847 -1.0312744 1.4123473 -0.9600218 -3.0934668 -2.7490582 0.38747963 2.0188954 0.11328372 1.098891 1.3418854 2.405946 1.193839 2.6192675 -0.25134814 -1.88759 -0.08797139 0.7677398 -2.5737224 3.5256696 3.9732985 0.39815223 -0.6737547 3.9375172 -0.48186442 -2.7774074 1.3699764 1.1270187 0.19121085 0.7242611 -0.04533814 4.3558893 -1.1834315 -1.3009593 -0.9334206 -0.22805756 2.5965457 2.7145517 -3.1421285 0.8179436 1.2022655 0.08705896 0.42266724 -1.5703939 0.8573303 -4.4708815 -0.32671323 1.4449412 -0.87745076 2.005055 1.4093384 1.6829313 -0.34110874 -2.5829644 1.3354911 -0.28854883 -3.4255657 0.8316238 -2.504506 2.3649445 1.6676762 -2.7407808 1.4681338 -0.70334125 3.7454214 -0.37059128 0.46292114 -0.7423237 -1.2610692 3.2231789 3.1706526 -1.8582517 -5.6103983 2.5756288 0.88245773 -1.6904932 0.9715637 1.5754143 -1.0563203 -2.2099915 1.5395759 1.8832811 3.2816296 2.0385356 4.253648 -0.23179199 -1.1465495 -1.3023142 0.0013664961 1.0953846 1.2299112 0.7444738 -0.14300102 -1.2813835 0.6481275 1.3129464 2.1318762 -0.58817303 -0.6271711 1.6499833 0.46977425 1.40256 1.5195487 -0.033144474 -1.3465617 0.1927958 0.3923794 0.9110762 1.0752336 -2.2036185 -0.7783595 0.8033669 0.2361484 0.14932245 0.32087287 -1.2531265 0.94515103 -4.7025256 -0.0112580955 -0.72490287 -0.04125364 -2.9036865 2.4029377 0.18388957 2.2931778 -1.6820174 -1.5808681 3.6561594 -0.6438029 2.160299 -0.92062473 -0.07526991 0.6219186 0.5559573 1.2545112 0.8309317 -0.9023521 1.0262592 -1.3331196 -1.3646717 0.66874075 -2.9465487 0.5830681 2.1766658 1.3233236 -0.4156242 1.8333393 -0.31981117 -0.41443294 1.1413045 -1.4787606 1.0748147 0.24855629 1.3883754 -0.53831565 0.0066093802 -0.56079054 0.88363594 2.0231824 1.3230015 0.2811395 3.7175596 -0.5431139 -0.12900665 -1.2270968 0.5929421 1.1698611 3.0162075 -0.96556145 1.8711742 0.2968036 -0.8628132 -1.7328881 -1.4245895 0.37000874 -2.1089456 1.2753198 3.731575 0.8411152 -0.56302273 0.45529473 1.3760382 -0.041535117 4.892476 1.2373013 1.8598963 -4.018842 -1.3761445 -3.3270273 -1.8808188 -0.04803437 1.5329669 1.0166204	D-alloisoleucine zwitterion is a D-alpha-amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of D-alloisoleucine; major species at pH 7.3. It is an enantiomer of a L-alloisoleucine zwitterion. It is a tautomer of a D-alloisoleucine.
12308767	4.6878724 7.3199716 -1.2406495 -2.3644137 -6.090879 -7.1996164 -6.213506 -1.9613575 5.307872 9.69284 8.741285 -7.3343797 -4.9170175 13.310279 4.2226486 3.3686504 14.448463 -2.7458193 -11.979548 6.9797134 -4.36091 -14.374615 -12.094061 1.6958187 -9.274972 1.2694684 -0.5769248 14.98598 1.422842 -6.853654 2.6366014 -0.24619658 -1.4061546 6.309683 12.166276 0.13955873 -2.0866933 7.637146 -6.67301 -0.28266844 -9.617013 4.4964666 15.344135 -1.3064512 0.11377922 -1.6076517 2.1725569 -2.0754166 -5.142846 4.935694 7.6750536 -7.158912 4.8198423 -1.1534092 2.0071533 10.091042 -1.9110804 10.085249 -2.2427578 -1.1294314 9.58125 -8.139123 -5.0340667 14.329221 -3.680623 -5.033995 3.9624543 4.941518 0.51886094 -3.8468447 -6.299158 -0.23608008 -6.579426 0.50704145 7.1170225 -4.1971784 -1.077651 14.059284 5.502572 4.979356 -3.47424 -3.4624438 0.3804115 8.986664 2.1630797 -8.754302 6.121613 -5.540951 14.111877 -4.7525873 5.374092 -1.8243954 -4.9334292 0.5611463 -5.235998 6.8235855 -0.6433674 2.3755715 -6.8745427 -4.0881224 1.940101 -10.275959 -11.109707 -0.23371562 11.204782 5.596484 -7.200444 -7.734253 -5.296805 9.121538 -10.035052 4.4655924 7.4114366 -0.86140287 12.819256 -6.6152253 -2.9116902 -1.8119223 6.574705 7.965158 2.0361547 4.3117805 -7.0809364 -1.7671592 9.883648 -12.0514 8.643404 5.385734 -6.1531205 8.83582 0.74583554 4.1544237 -12.619027 2.4618936 13.462505 5.2805524 6.951178 1.4270499 10.254024 8.831777 -5.287996 -0.071858846 0.6036377 4.2223434 1.1443405 -5.4337173 -8.296465 5.6399364 -4.574135 -1.2304988 -3.1842802 -0.70326924 -9.037775 3.2068763 4.9703383 0.18141043 8.18943 4.0199356 6.5747037 -4.1510644 -5.7263837 1.5235358 -7.3524437 -2.6176512 -11.733203 -2.5171196 14.459264 1.7443175 -8.638153 -5.2878766 0.5769223 4.828814 3.2245655 -1.3652693 -3.4427233 -2.0717928 1.1946946 8.884117 -2.144256 5.441626 -6.595628 4.298317 -12.70571 -0.9097568 5.2745833 0.23918526 -4.601902 2.0040014 2.4555602 0.65892446 8.816061 5.4491353 5.715522 -5.9487653 3.8049152 3.843672 10.994268 -1.4533892 2.098005 4.517962 3.8483217 1.4322586 4.869155 9.302232 7.808332 5.8548994 5.884801 -2.1690698 3.271684 8.152167 3.2728965 -0.93582857 -6.780407 -8.412516 3.627851 1.8718125 0.76193947 -3.7461522 -1.9785221 2.8586707 5.6720495 -7.1164722 -2.988832 -0.024073713 0.83835167 -10.875821 -2.3268924 1.6224345 2.6793506 4.2588067 -0.5043032 -0.98140824 7.0433135 -1.1424706 1.3196509 4.2971396 1.1212509 1.1421492 -3.684084 -11.590527 -6.4709682 -2.3377767 -8.266981 4.327965 -4.846454 -4.1922274 -1.3776705 6.330548 -4.364919 -6.7826395 4.743575 0.98749965 -2.7707126 4.677601 -0.42740762 7.8773317 3.954505 -3.1466863 1.7849891 1.4626875 -8.460594 -0.09555663 -4.1535726 1.7049758 -5.384405 -6.805876 2.9846387 -1.7157629 5.3947616 -1.9334173 1.4673325 -0.8124866 -6.019794 9.860048 10.066979 -1.1937557 -3.6813853 0.79741156 -3.8859577 -6.8864555 -12.659637 -4.8173847 -1.1122007 2.7453098 0.4239264 -9.759118 -13.113099 -0.31810653 10.686304 4.335705 2.9779255 -4.036319 16.18225 3.1689382 -3.9087605 -13.878436 2.8521445 -4.4113674 3.741486 8.229732	Bipindogenin is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid, an 11alpha-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
124202342	-0.9978733 2.714541 0.8850035 -5.847581 -1.0565814 -7.5035815 -0.96840644 0.3695551 -3.8546875 1.8979551 4.5037904 -6.8345766 1.0469781 -0.943967 -0.15860528 -2.7243965 -0.22414955 -3.0114694 -6.2351727 3.7448516 -6.396245 -5.0101466 -2.6176867 -6.681986 -3.5167086 2.212223 3.8355155 5.527955 -3.0411668 -6.1288958 0.4035741 -4.049913 -1.164198 7.231446 4.3170714 4.083932 -3.4755087 4.148689 1.3078098 7.1800156 -0.38331002 -0.4671374 -1.3415529 0.037031174 -6.7233725 -1.7336836 0.77252495 2.0530066 -1.2531624 6.8623047 5.0556917 1.1060233 1.1949103 5.087591 6.003893 -0.9793607 3.8306859 2.7262344 -0.7433418 -2.5327728 -1.0555421 -5.503018 5.3407307 6.877335 -4.6269693 2.9903562 4.3850007 2.6341822 -0.67273587 0.41081285 -0.011401251 3.878629 -7.228768 -0.8794276 -2.675813 -0.5684451 -5.2467265 -0.7965896 0.37313113 3.2429712 -7.145335 -1.2089543 -3.0069482 6.5222454 4.419557 -4.081452 -0.87182534 2.3736181 5.5843987 0.30281198 -0.8656188 1.7627708 -0.35673767 4.423962 -0.74005735 2.0473375 0.6465187 0.28586042 -2.1076267 1.4385455 1.9396173 1.8377473 -2.4222999 -2.3079462 -0.85031086 -2.4253728 -3.4054258 1.0850579 -1.496999 6.937015 -4.82033 -4.1557703 -6.858535 0.6394545 -0.015043214 -2.8366678 1.2731369 5.798833 3.442457 5.3517556 2.2153678 1.6372353 -2.0158815 -0.81585467 4.249447 -5.96189 10.077499 7.8108964 -1.6385157 2.5123167 7.9956875 1.7140085 -6.6964064 7.6494503 3.9289997 -1.5607048 -2.1744294 0.393555 11.437755 1.0685673 -2.2256708 -2.7314498 0.08359316 5.656357 7.754066 -8.728712 -1.384605 3.944586 -4.787245 0.021400735 -1.5272537 -0.23139682 -5.6022086 3.4786446 0.27167803 -2.440453 3.5578046 3.4543338 7.6161556 -3.5059688 -9.20076 1.0078804 -2.9032004 -6.1752143 1.8485336 -3.963084 7.630704 5.380927 -5.8815584 1.3310306 -1.3555554 6.3820395 0.71253175 2.850721 -1.5815148 -3.5481367 10.685601 10.153246 -8.419776 -11.042806 4.381339 -1.171388 -3.4415917 4.0228343 5.088119 2.5133567 -3.9366815 0.7568515 3.7698896 5.4333363 5.491478 5.3298774 1.817376 -4.489873 -0.32995537 0.1581425 2.6020823 2.2198684 2.7038555 -1.4637724 -3.0275648 -2.3307168 1.6486464 5.1131353 -2.7836692 -1.8838454 4.450475 2.434946 3.5437398 2.8156805 0.21018597 -0.5725424 1.5887748 -1.0256588 3.3791218 4.4684815 -6.2516494 -0.74565184 3.2346354 0.5768095 -0.3162589 3.1308262 -4.2650943 3.103095 -9.28859 1.5823798 -1.865527 2.7810202 -5.321418 4.5633535 1.2574221 2.1846607 -6.6168303 -3.700571 3.556192 2.724345 3.4189503 -0.4853753 -2.000696 0.6852844 2.386116 2.904102 2.3462763 -2.1067743 1.3915145 -3.06817 1.0050364 -2.4685714 -4.886872 1.2278073 5.4434357 1.8540912 -0.69285434 2.969738 -2.083233 -0.8276619 5.489903 -2.047533 0.75093865 -0.043066688 2.3322997 -4.2486424 -3.8209908 -1.6005499 1.3747603 2.4617918 3.706316 2.6539478 7.147326 -3.1877432 -0.60731506 -2.3047135 2.95233 4.4098506 5.6784115 -1.6230912 -0.76736385 0.3189244 -0.15379947 -2.0428147 -4.806256 1.5573869 0.04037136 4.045605 6.394851 1.0819468 0.9115398 1.2098677 3.3241549 -0.3807943 9.963615 -0.6879576 4.713685 -4.963476 -2.2519844 -6.9411297 -0.9440668 0.061033905 3.5526721 1.527208	N-acetyl-L-methionyl-L-isoleucine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-isoleucine. It is an acetamide and a dipeptide.
6602434	0.4321952 8.596308 0.59365 -1.7040315 -2.7678607 -9.827047 -1.4615997 3.2279909 -0.31216332 2.2590654 4.4057884 -5.5724792 -0.8029582 1.4191451 -0.4831958 -0.50439966 0.38849577 -0.4748919 -10.813053 5.3908253 -5.7982364 -6.888491 -3.5712416 -4.9424553 -4.984193 2.1624017 1.8102901 4.200206 -2.848126 -5.740342 -0.8582768 -2.0237336 -0.13053268 4.6753926 5.0567026 4.6716776 -0.3588477 4.5959272 -1.8910185 3.2449496 -4.4698772 1.5585573 -2.3847454 -2.6759832 -5.3207917 1.9936872 1.4037871 1.4812407 -2.6588798 3.0389025 6.4888477 1.2845033 1.8149711 3.048522 5.3975782 0.045416042 1.0978938 1.7594323 -2.3148768 -3.2780087 0.51105815 -5.479948 4.97652 6.5954275 -2.897122 1.5190738 3.4144464 0.24645661 0.88636035 1.9443471 2.1822474 5.9818435 -6.096948 1.5324867 -2.122638 -0.38687286 -5.5279555 1.5876831 1.209645 4.1039734 -2.8237915 -4.3257113 -0.4237368 1.8339963 1.0506108 -4.4670644 3.7197826 3.5463152 5.654827 -0.16163269 -1.2158601 -2.9390337 1.0716332 2.0287502 -0.2636098 3.7041984 3.8293896 -1.525395 -1.2629979 0.012709156 5.231925 1.423533 -5.3892455 -4.6798744 -0.32720166 -4.05967 -3.2844265 2.9076045 0.5248919 2.9458318 -1.8754895 -4.395714 -3.8555536 -0.051146045 3.6795738 -1.1668959 -1.8893785 2.2867796 2.839451 3.2463021 2.5662634 1.6633804 -8.177191 -0.40725797 1.2965357 -2.9074752 6.675829 7.9097576 -2.6604102 2.9470568 3.902802 3.0075612 -6.2360153 4.232743 8.188852 -1.5296282 1.0799582 -0.6321497 9.930216 1.4319466 -1.6049916 -0.9001971 -1.2367882 4.451675 8.496645 -8.602498 -1.356211 5.1481786 -2.505628 1.9396199 2.8695533 0.31086838 -8.192786 0.73039603 1.7580593 3.0687776 7.206673 5.5511975 6.370794 -2.479277 -5.817093 1.0523748 -3.5161037 -2.7731245 1.4452665 -2.417821 10.0706 0.82596993 -3.6890779 1.0008646 0.9780599 6.0678353 3.9907994 -2.1263025 -2.671124 -0.023707207 9.822548 6.4673133 -1.2124332 -5.287986 -0.80575687 -1.9431264 -6.3525677 1.6585207 3.4467063 0.7166919 -0.018331528 -0.7145124 2.9101005 1.1722558 3.6842232 5.851319 3.2385628 -2.7557714 0.13883975 3.1761377 4.3674073 1.2487165 -2.283231 -2.1059813 -4.1012096 0.4831621 4.314256 3.3515842 3.129494 0.25615618 0.23740484 1.0133963 4.0762596 3.4551768 4.564619 -0.71198714 -0.49129558 0.8430703 1.0418859 2.445497 -3.6356337 1.4294411 7.0668283 -1.2809485 -2.7965105 0.67210567 -1.0598881 4.020926 -5.998223 -1.6865788 -2.9382904 3.6407242 -3.494691 3.001845 1.2369965 4.0011754 -3.2047136 0.63749427 1.5782315 -3.145249 3.0098195 -1.5153942 -4.3030148 -2.9679718 0.18645178 0.6471241 0.69346213 -1.6920378 6.1112566 -1.4333801 -3.5938132 -1.3170072 -0.81569064 1.0265365 4.621497 1.6770302 -0.5273322 3.428343 -0.58009076 0.004723739 1.519094 -4.1066403 -0.46917063 2.2531235 1.2400539 -3.9229856 -0.29131746 -1.7935419 1.0746249 0.24656746 3.7002008 -0.78343004 3.3265147 -5.0685573 1.2310383 1.057753 -0.7341279 -1.7771438 6.8789396 5.8626223 -2.4485843 -5.885949 -0.3593978 0.8071025 0.44329464 -0.6056675 -0.49260512 0.38863498 5.156606 -3.0316362 -0.2287232 0.7427448 3.7193117 0.71761334 4.4771767 -3.3421159 5.027549 -6.074991 -1.0395868 -4.768795 -3.2810943 1.5865264 5.297437 3.7190135	6-phospho-2-dehydro-D-gluconic acid is a ketoaldonic acid phosphate that is the 6-phospho derivative of 2-dehydro-D-gluconic acid. It has a role as a mouse metabolite. It derives from a 2-dehydro-D-gluconic acid. It is a conjugate acid of a 6-phospho-2-dehydro-D-gluconate(1-).
444262	6.2843003 6.2215724 -2.8416972 -3.0108445 -4.449866 -6.7786293 -3.9971232 0.92633873 1.3297534 8.965999 5.8298445 -7.817365 -1.8618172 9.42264 0.48266172 0.21880643 10.554305 -2.5146935 -10.193726 6.564163 -7.786494 -8.989894 -8.364037 -2.5660546 -9.2522955 2.935452 2.4628441 16.136885 -1.6317867 -7.174717 0.7616326 1.9371256 -1.127589 8.109797 11.568843 0.60580516 -2.113098 5.445181 -5.790718 2.1739702 -6.109618 1.4783971 10.525409 -0.47598296 -4.2999797 -2.4740775 3.281078 -1.053861 -2.0140586 6.128108 5.5358295 -3.46047 5.811497 -0.34388858 2.7453303 6.1323647 0.78808534 5.650761 -1.046773 -1.1498877 5.7786927 -8.067997 -2.1907601 11.777528 -4.5710964 -2.5971193 3.4205759 5.681011 3.1964812 -4.6409883 -4.606124 3.969104 -6.040479 -0.26264745 4.2634115 -6.225852 -3.8059201 9.508729 4.1602745 4.388696 -4.229781 -2.7400818 -1.356401 8.573009 2.764965 -7.6115522 4.3592668 -3.8725982 12.72046 -6.5423026 4.3712664 -0.86059767 -3.1171665 2.8198795 -3.6084077 5.172723 -1.7919171 0.75324327 -4.123989 -2.5698724 1.1498191 -8.274852 -9.639578 0.0070103332 6.1891217 4.8862615 -9.107625 -6.4993434 -6.330041 9.042557 -9.29712 2.1451714 4.518663 -0.76751024 6.6250343 -6.5796156 -0.33434975 0.53561115 6.2067122 8.630389 4.3195047 3.5113235 -5.178635 -2.8160803 6.699144 -10.844487 10.930616 5.3557744 -5.979195 7.1784935 5.3334417 1.8709182 -9.767948 1.9416146 8.753697 1.363474 6.4769034 4.594676 9.888689 7.499055 -6.0923314 0.9041979 1.0098193 6.3200684 1.9360582 -4.980898 -7.326478 6.592428 -5.547723 0.6137186 -2.6093132 -2.1737535 -8.191176 2.6112168 4.2830586 -2.9851904 7.6687126 4.8338323 7.836952 -3.7345436 -9.738324 2.3502903 -7.236652 -4.897489 -11.124888 -4.1934767 10.760537 3.186646 -6.015613 -2.8005826 -1.9871933 4.7796326 1.9522393 1.811002 -3.3701284 -3.2455769 2.0235667 10.341126 -3.3503833 1.185501 -1.6775392 4.91851 -7.803008 1.1545852 6.2808847 0.84269714 -1.4398941 -1.2888619 3.9747741 4.7190046 8.257852 8.583918 5.101528 -7.1341243 1.4238498 4.0438395 7.3482122 1.829948 3.0212014 3.8334033 2.8624241 1.2402905 6.501334 7.913679 5.0077515 4.9998446 3.4542391 -0.57246614 2.645972 6.1376033 1.1343443 -1.537349 -5.1558733 -6.6162043 2.5528727 2.8682601 0.42777756 -5.220068 -0.42264718 -0.48023283 3.9841857 -5.1015587 -4.516247 2.0453885 -1.6655474 -7.3759127 -5.558175 1.6485081 -2.416984 6.254652 0.5870423 -1.3405418 3.306659 -0.3061523 1.7988437 3.8862293 5.6654587 0.60021526 -1.4656152 -8.546876 -6.234011 -2.4227772 -4.599214 1.961861 -4.1949987 -1.2999619 -1.4711401 4.628623 -3.441396 -6.032008 5.5384283 1.1295313 -3.3333702 3.8568819 -0.24900301 7.2119555 7.755785 -5.3540945 -0.4204898 2.198046 -5.2767954 -0.14539929 -4.8688736 0.3340552 -5.364609 -2.950193 2.906923 -3.4532642 6.4056425 -1.3468273 -2.577071 -2.1721222 -2.398803 6.739514 8.973796 0.09410393 -1.3662817 -3.1378863 -2.685896 -8.057313 -10.515917 -3.2398918 1.4547251 0.5817125 1.6670458 -8.738124 -11.471092 -2.2879848 11.48618 4.0972586 3.5191483 -2.6305785 13.234541 -0.4055257 -4.304727 -12.756654 2.0504966 -3.2418935 3.1761858 6.174497	7-oxolithocholic acid is a bile acid that is lithocholic acid carrying an additional oxo substituent at position 7. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid and a 3alpha-hydroxy steroid. It derives from a lithocholic acid. It is a conjugate acid of a 7-oxolithocholate.
13576	1.6483709 1.1191647 0.7334171 -2.7670636 0.5384006 -1.2301099 -0.87550807 2.4354963 -3.3896954 2.0310645 3.312457 -4.2010603 1.0091834 -1.8056145 -1.2186313 -2.292716 0.10521298 1.4182098 -3.305258 -0.128331 -2.324869 -2.6487734 0.39197737 -4.9649982 -0.49334598 2.4433527 0.5707168 3.4030666 -2.343073 -3.5332053 0.09891331 -3.0673714 -0.9685123 3.0211055 2.0935605 2.7157187 -1.4507473 5.7130446 -0.494678 3.9215958 -1.1869481 -2.6429024 0.43896478 -1.4687114 -4.1002474 0.37254882 -0.8415992 0.9148873 -0.17276423 2.9734285 2.8740754 1.3491573 2.119624 2.8875244 1.241375 -2.194978 1.1741022 -1.5346757 0.053290844 -1.0827857 -0.5042611 -4.7605276 1.0715952 5.68715 2.1650438 0.45150796 -0.05713074 -0.7477615 1.7200364 -0.37275097 -0.46489036 -0.65403074 -2.5557268 1.9727727 -0.46020502 -0.06065941 -0.753823 2.1709526 0.68332875 0.37212354 -2.3510904 -1.0806752 0.04917781 3.4231446 1.2208259 -0.5471573 1.2700554 0.928382 5.08979 -2.2370353 1.0752873 3.7903433 1.6929984 0.4053937 0.14923143 0.6277689 1.208464 0.06128051 2.3027244 1.7716283 1.5419648 1.0345458 -2.0449004 -0.5224048 -3.928918 2.1994662 0.6227245 -0.55825377 0.6333691 4.2882776 -2.158062 1.4906641 -4.403834 -0.844559 0.16975798 0.20626405 0.17837024 2.528182 1.9778873 3.5694215 4.434147 1.1617532 -2.212081 -0.7252197 1.5357444 -5.4803305 3.3316371 4.2688937 1.1734164 3.1349146 5.2697997 -2.3849933 -3.232225 3.0387056 2.7471495 -0.45613915 1.8702377 1.4724649 6.3122725 1.0457526 -2.5832188 0.9195299 -1.1320091 1.9505116 3.9242458 -6.5105114 -2.053627 3.9049804 -2.5244763 1.549664 0.14297655 0.4389596 -3.5997224 1.0281881 -1.7909375 0.6721876 2.5102122 3.9215004 6.181233 -1.2377204 -5.040749 0.786741 -2.5876086 -3.3166816 2.834414 -0.17330493 2.7022731 3.8347445 -3.574496 3.0230968 2.323287 4.5225515 0.024531785 1.6545753 -1.3958515 -0.080318734 5.908021 3.1159685 -4.528252 -5.441637 1.0996708 0.84158075 -2.5347884 1.2132235 3.6127038 1.653374 -2.0091412 1.031194 0.93132764 3.3763094 1.0269456 5.078 -0.6471461 -0.3310194 -0.07856873 -0.15980615 1.4211886 2.8823454 1.5561594 0.6951429 -2.8793285 -0.83413595 1.2976785 1.9446278 0.17978291 -2.4193654 0.46104792 0.6535007 0.1304482 1.4456036 -2.1172833 -0.5838554 2.8363965 -3.7362747 1.0011194 -0.42798692 -3.1993105 -2.0951087 2.7307127 -1.3287637 -1.473329 3.6602175 -2.838972 2.3108337 -7.4480205 1.8629624 -1.7759722 0.7884771 -2.9367065 1.8745472 1.0515723 0.63710093 -2.4368532 -2.970653 0.8185766 1.0700699 4.3344955 -0.3557545 -2.115698 -0.20511748 -0.15968196 -0.16790837 1.6296892 -0.09629241 0.92988175 0.2073552 1.4918044 -0.43887973 -2.1308818 2.5314908 2.8649766 -0.013876632 -0.9818333 0.013247937 0.45879966 -1.3328923 2.7068348 -1.5309777 -2.4164531 -2.4929686 1.0927062 -2.5176623 -1.0702021 -1.9074206 2.526978 0.68957627 0.26055694 -2.9128156 3.315822 -1.3273596 -1.5028241 -2.168477 1.6306756 1.4314446 0.1693405 3.1426692 -1.7702808 -1.2168305 2.6558871 -1.3843142 -2.6960442 0.5139147 -0.6802203 -0.39020434 3.2658026 1.8266255 1.5018083 -1.2906072 2.4908283 1.7929138 4.121006 1.3364317 2.7816324 -0.66592234 1.3644292 -4.1865172 2.1326005 0.16719924 1.1618605 3.0284505	3-decanone is a ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group. It has a role as a food additive and a metabolite. It derives from a hydride of a decane.
11029734	-2.5757537 26.868895 12.01884 -19.940725 -3.8458776 -51.77008 -2.2248778 6.64881 9.696949 15.250994 16.133938 -23.61017 -15.697323 2.6598046 5.3671246 -7.581815 10.691071 -7.9597116 -65.84216 26.215555 -24.067698 -46.849655 -25.745775 -34.60659 -20.49668 19.69387 13.693468 30.449389 -7.2109528 -26.47689 10.938153 -21.405073 0.7464459 32.07361 45.220047 16.610449 -20.564455 45.62661 -2.9842157 14.533822 -27.116913 -2.8722143 1.7840047 -3.4642997 -25.327377 -0.8557391 -6.8067446 23.390549 -11.79133 53.86501 32.4606 1.5381229 30.827805 17.401037 36.480175 -7.3966007 -0.00020000339 28.428173 -5.5242844 -13.281303 12.169458 -36.490158 9.99314 41.76556 -6.921372 -0.945897 17.288754 4.5353665 5.835329 -18.682816 1.043407 8.293586 -35.795403 14.363565 -4.9845743 -9.7317505 -36.433067 32.531746 4.835929 12.180982 -37.49541 -21.344694 -9.419169 22.272518 20.241255 -13.252813 23.1494 12.46838 43.887897 -12.919204 3.7613387 8.322736 7.9178877 10.528947 -3.6302962 1.4642798 20.58696 3.9028597 1.007831 3.3830612 33.480007 3.8437736 -39.415844 -9.41856 4.1690636 12.89588 -9.57815 8.926685 7.207602 32.358337 -25.670462 14.95512 -11.394239 -6.413719 35.909885 -22.518005 -16.01845 23.39464 33.145927 33.785038 34.311916 15.743798 -35.934216 -8.618275 27.909437 -62.985058 45.816795 44.54215 -24.18907 29.09737 19.645166 5.187283 -44.081696 43.757957 59.175575 -2.0670035 13.000042 -2.3701644 68.14254 26.596558 -26.681412 -1.0476118 7.543351 23.1949 64.953835 -53.780342 -25.01178 54.10519 -36.720314 4.369935 14.808073 12.411551 -37.4932 16.353546 -1.0055634 15.907384 51.0599 42.665886 67.31485 -13.061885 -57.44136 1.0793878 -31.124834 -15.482461 22.208046 -5.1333065 68.9491 30.377739 -35.592796 14.486014 21.65846 39.322895 18.052702 -5.7612233 -14.7946615 0.18831213 65.022705 46.44394 -33.14831 -31.334248 -18.033129 2.6765094 -33.730106 12.294409 18.288485 6.618546 -1.1468498 -10.782039 21.99496 16.708855 23.904377 35.633656 4.4945583 5.766285 4.211806 19.160252 14.976683 16.182156 17.498413 5.401391 -10.251063 -0.13811079 19.063997 34.30161 15.809118 -16.46558 3.3414211 -2.3994257 2.3487308 16.20168 3.7402027 -6.887472 -5.2466645 -20.996426 -4.1125684 17.212267 -21.101925 -6.949814 29.221582 -14.683653 -6.370263 14.642879 -14.788633 32.87465 -48.487186 -12.436259 -28.90186 16.47482 -9.454953 30.802975 1.6770082 10.171165 -7.586739 -8.394776 4.040501 -0.58200157 36.60102 2.070272 -42.577724 -19.194057 -3.0688581 -5.31365 4.312214 -11.97852 26.522652 6.9137297 2.9076552 -17.682024 -17.30607 11.82552 23.992987 7.1799264 -13.382548 18.534674 13.105996 6.7869053 15.775607 -38.68879 -22.532904 0.56980306 -9.829926 -26.5323 3.8608162 -9.415856 14.138136 -8.341302 18.898212 1.852418 39.420082 -17.842703 -4.491045 -3.2929513 -1.1936083 8.692766 35.703484 49.640472 -13.578086 -19.688915 25.204132 6.8446383 -12.371486 -0.061220415 2.4766345 1.252834 39.105022 -10.750427 -12.537455 -4.1829667 37.50462 14.7547245 33.746307 -17.365183 54.39059 -10.633783 10.0048275 -52.915886 0.048919335 -9.972489 29.127705 20.752123	Beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(d18:1/18:0) is a sialotriaosylceramide consisting of the pentasaccharide beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of a ceramide in which the acyl function on nitrogen is stearoyl. It is a beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer and a sialotriaosylceramide.
158929	-2.4184117 4.61617 -3.0892658 -2.235304 1.304191 -5.6532564 -6.836473 3.8337247 -2.046838 1.9533218 5.366171 -7.326909 0.2550484 9.735348 3.7753286 -1.2295275 3.483445 2.1329997 -9.667922 3.6478605 -4.803213 -1.5762194 -0.3094115 -5.0379086 0.8073182 -1.3108224 -1.1720278 5.782878 -2.6158042 -3.4552586 -0.80530566 -0.96652347 3.9446335 2.8430324 -0.24539454 2.5748293 2.1590633 1.5063813 0.45965886 -0.7549811 -0.90316457 3.1930168 1.1201603 -3.469549 -1.401635 -1.3386021 7.598181 -2.9371264 0.4194301 1.6946474 4.892535 0.11789343 2.2422228 3.4246817 -3.416429 -1.1021202 -4.146745 -5.4575596 -4.6097817 -1.2256478 -1.9841168 0.7894443 -0.9661334 0.28223017 -2.5530415 0.1628845 -1.0337118 1.3452051 -1.9567319 3.134353 0.25461438 0.89549696 -0.22990292 0.27592552 -2.0143719 -1.454185 -3.5968065 6.143072 6.388188 6.641407 2.3185675 -4.0881124 1.5528988 0.10947424 -2.5075028 0.39039475 1.4268032 -1.2745848 6.0112615 -3.7254784 -1.9182646 -6.6479917 -0.47182658 -0.0096336305 0.62782836 1.8743006 -0.29116395 0.096708834 -5.8886223 0.27063316 -3.6903412 -3.545504 -5.266076 -1.3998073 4.648953 0.17285436 1.524042 -3.731249 0.42629176 1.6029133 -2.3429623 -3.474351 -3.2730505 -2.5730932 7.5233784 -4.097744 3.6955738 0.58338803 2.7820802 5.184484 1.8114645 -1.9690816 -6.9526234 -1.2285287 7.4840794 -4.205148 5.230434 5.679722 0.5815931 1.8155836 3.9981961 1.4380614 -6.984544 0.2152332 8.162923 3.1842265 -1.4143178 -4.6997027 0.82660455 6.188252 -1.7351669 -0.96754324 0.12822819 4.7396793 8.499749 -3.8596015 -1.8173085 1.9143298 -6.0748396 0.6158938 8.984654 -2.906905 -11.759815 1.1031151 -2.3175728 -0.6599756 3.393905 0.60293245 0.31467217 -7.025788 -0.02001372 -0.88850486 -5.084238 -2.6722167 4.9928308 -4.8862576 9.577811 2.630872 -2.3167808 -3.7225451 -1.1808027 -2.2965393 7.316192 -2.0109725 3.4355783 -2.9310608 1.9861227 -1.6670498 -3.171009 2.4162426 6.702011 -1.759125 -3.8084795 -1.888719 4.327108 -1.7706383 -5.1423483 3.0088792 -2.4939654 -0.2833215 9.010131 -2.8159807 -0.8027394 -2.0117762 -4.992382 -1.410374 1.4481202 -1.9230782 -2.0852988 -2.0479465 3.4213393 -8.106111 0.8593754 1.6309834 0.35707545 3.2725537 0.43752584 -2.9536173 7.799822 2.3074057 -0.20929582 6.981872 2.289435 4.6999483 4.3544984 2.7941628 -1.4297469 3.6104379 -2.73255 -2.9964275 2.062633 -11.228614 -5.8011885 -4.749695 -6.2151036 0.40504605 6.6957083 -4.0890045 1.2122378 -4.551117 1.2088251 8.102318 2.1657498 -2.1965215 -3.457235 0.3616348 -1.8571486 1.1418297 2.4244266 -1.1107193 1.089126 -7.3579416 -4.4755387 -0.055444427 0.7602563 -1.6291517 3.9460785 1.3718252 -3.8710983 1.755542 3.5590656 4.618007 4.531694 -0.84628165 -4.946816 0.24007781 2.547598 -4.6166105 -0.006138295 -6.525446 -0.5113645 -3.2145712 -6.296499 5.6795583 -6.989684 -0.051278554 -3.200043 0.5869279 0.30644372 4.426238 3.5942974 -1.560145 0.48749143 8.024949 10.560793 -3.4092867 4.028078 3.8626 -0.58581233 -1.2033627 -5.720222 -7.4028044 -4.461382 5.8071923 2.9322932 -3.0108771 3.5391383 -1.1459401 3.4034934 -0.7020887 1.1414335 1.4286281 6.477245 -3.5627937 1.8458173 -2.9269996 1.226746 0.7168683 0.9311517 2.3415148	10-hydroxycanthin-6-one is an indole alkaloid that is canthin-6-one substituted by a hydroxy group at position 10. Isolated from Simaba multiflora, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indole alkaloid and an organic heterotetracyclic compound. It derives from a canthin-6-one.
24778611	5.88407 9.3575 4.205824 -10.975177 7.1947594 -10.071791 -4.445091 10.241404 -7.5394373 5.857676 12.879676 -13.73058 2.836605 -1.5884664 -2.364496 -8.801198 -3.208719 9.22045 -19.621975 0.19979313 -9.699361 -8.590652 -0.41890508 -19.17079 -7.6908083 12.590646 -1.0817757 16.305344 -10.848715 -12.353803 0.66215444 -9.6009865 -3.336851 9.489892 12.977796 10.606877 -7.8387113 26.750788 -2.551353 11.568843 -6.69929 -12.868075 -3.4689832 -7.085005 -19.49352 0.678545 -0.54301167 3.8500988 -0.74476933 7.919073 15.447605 3.750687 11.498899 7.0990887 11.789464 -13.533934 2.938739 -3.593824 -2.7363176 -7.0822134 -2.3091893 -18.831543 4.216063 21.037804 8.752324 2.9781425 0.5136895 -4.0292673 9.17119 -3.9346373 -1.325056 -0.39429677 -10.403601 11.542338 -2.65225 2.4056718 -7.4692903 10.13652 2.6229172 5.778611 -10.761382 -3.2045083 -0.8219174 10.312148 2.7410562 -0.45651025 9.363284 8.116332 22.056334 -9.324651 1.780713 10.453549 11.066407 -2.64827 -2.109469 0.35275334 8.445458 -1.4509985 11.694611 12.514733 10.668341 8.557891 -7.073441 -1.0206777 -19.313477 6.8725505 3.8117046 -3.2409325 7.1517677 19.498978 -10.296249 6.6353188 -16.437517 -2.3030407 6.308165 5.222267 -3.230341 5.596523 10.361372 13.791882 21.689726 4.210897 -14.72307 -0.82571924 7.1424403 -31.552319 17.504023 21.92695 4.0819793 14.616052 19.493654 -12.129008 -9.017871 9.152716 13.586466 -0.6796293 9.277724 5.782767 25.241358 1.6541644 -11.899307 2.4923968 -0.7349191 7.6914716 22.564163 -26.280779 -5.538255 21.852922 -15.333784 2.9910223 8.093178 1.3905604 -16.040157 3.4531484 -9.9034195 8.731999 10.458073 20.66864 28.123566 -2.484519 -17.572697 6.3647056 -12.9437 -13.6479435 15.051588 -0.96261805 11.593867 17.891613 -10.379412 13.983355 12.54791 19.01407 -1.4120991 3.093843 -4.3695717 -2.1714942 28.87732 9.310569 -18.95102 -22.612625 2.7624998 3.58296 -9.675499 -2.1486435 12.62861 7.6555347 -5.9830465 3.6382675 7.439969 13.978829 7.5334888 25.405767 -3.4157145 -2.150352 -1.4693053 0.074306846 2.2036827 12.487539 6.389314 3.2370007 -14.991251 -3.261237 6.2131734 7.019737 5.9436436 -9.165821 1.7643807 0.6233616 2.0387375 4.993635 -9.057109 -3.2856033 6.8392367 -14.463859 -2.7129786 1.0547817 -10.808237 0.10635656 19.226368 -4.721149 -6.2869263 10.19431 -10.533351 7.2445264 -30.57817 0.47018415 -9.635271 0.48940256 -8.795174 10.658344 4.0472755 6.8579683 -10.0637455 -11.265989 4.064277 2.1034632 21.99978 -0.6918423 -9.629726 1.3054627 -0.6311997 -2.873903 6.9220057 -6.6156073 7.482867 4.1144986 3.96677 -2.7908864 -4.643826 11.740001 8.173127 1.4235921 -0.20118587 0.9876696 2.5313294 -3.2192144 9.227609 -13.657367 -10.793532 -8.27819 5.5860667 -10.179021 -0.2648547 -10.17237 15.250058 -0.93133366 0.27536112 -11.190307 12.828791 -6.441095 -9.479547 -4.6881247 7.1155753 3.594628 5.9388037 20.337414 -6.7283616 -11.388376 12.0024805 -6.887112 -5.335103 -4.616314 -8.057972 -3.3093538 14.962485 6.16769 5.9559593 -4.723778 9.439844 6.460698 17.199629 6.168559 11.816017 -3.3388455 9.898617 -14.509527 3.8923652 3.1420264 8.162209 11.109422	1-tetradecanoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 29:0 in which the fatty acyl groups at positions 1 and 2 are specified as tetradecanoyl and pentadecanoyl respectively It has a role as a Papio hamadryas metabolite.
53262367	-1.4400908 4.774985 3.9524138 -2.3840067 -1.5061784 -12.188521 0.68483984 0.34326658 5.120189 1.8579012 0.9321986 -4.0916853 -5.0229883 3.3286955 0.69650847 -1.5390693 1.3439018 -3.8787186 -13.074501 6.232641 -5.0386763 -8.195406 -5.8562307 -4.3505 -4.890634 1.5590641 1.6213499 3.3985796 0.6611013 -3.7709227 0.673944 -3.21037 1.1887187 4.449466 9.448605 0.92722136 -2.7692916 5.8338356 0.89268607 2.2575963 -6.09159 0.3128656 -1.2849424 0.1886679 -2.3908234 0.65381765 -0.21742408 3.9552746 -1.3952466 10.677838 5.3221426 -0.9478817 4.6236825 0.653729 7.5438576 -0.066298746 -0.3501708 4.1247773 -2.2551196 -1.2219883 1.0163354 -4.0355535 1.4521765 2.97547 -3.5105774 0.82648504 3.0187874 1.8535365 -0.11398226 -4.145614 0.9300659 4.0664463 -4.765067 1.3942094 -1.7978923 -3.2041423 -7.8602343 5.449599 -1.699418 1.7210428 -5.102057 -4.982075 -3.087063 1.1115333 3.0281746 -1.7139355 4.236454 3.758403 4.2629514 -0.8493108 -0.67877024 -1.1037824 -0.90960765 1.5355707 -1.0067673 -1.1683693 3.7462556 1.8163885 -1.3556043 -1.5009837 5.3429317 -0.11321773 -7.142624 -1.8752998 2.6541011 1.030224 -0.6267814 1.8398798 0.8615104 1.729894 -3.5367644 0.9468629 1.5383484 -1.3663595 8.02379 -4.799358 -1.9492332 2.12904 5.3885307 4.0444856 6.027291 1.0693715 -7.2729316 -2.1553714 1.7951095 -9.641466 8.41345 6.3007894 -6.1228995 3.2466927 1.0189787 2.1212509 -6.3474555 7.393176 11.607031 2.793106 2.887643 -1.6282886 10.283316 5.5307875 -4.8142896 0.34057495 2.5466444 3.624737 13.137694 -5.1577983 -3.8070438 8.623514 -5.7720113 1.845054 5.0271263 2.1359053 -6.565466 1.2173047 0.5040417 3.8525205 10.094299 5.0364227 9.966744 -2.3841136 -9.818453 0.9225186 -3.5882912 -2.669488 2.7591734 -3.2826085 15.184908 3.631679 -5.069615 1.6150285 3.5100758 5.982826 4.03309 -1.7452779 -1.31265 -0.00016857684 8.199255 7.0937185 -2.0249667 -3.096433 -3.3598802 0.22933583 -6.1557198 1.022843 1.3691282 -2.0142038 1.4916584 -3.3290021 2.2769368 0.5025006 5.4019055 4.702903 1.3029355 2.554959 -1.4455942 4.037308 1.9777181 1.5444976 0.9242258 -0.0640696 -1.0116339 0.026809199 3.810422 7.5811377 2.8081262 -1.0303032 -0.97827005 0.3101691 0.7817935 4.7752113 1.0283302 -1.754627 -4.682746 -1.8040458 -1.9736264 3.5943823 -2.7985377 0.01723795 3.8847115 -2.9657948 -1.1824487 -0.3246126 -1.209653 5.8052754 -4.0183444 -4.7653484 -4.748613 1.7961307 0.66041756 2.3702617 0.71525383 2.0833874 0.06969157 0.8972196 -0.55535644 -0.7756639 6.5621767 -0.040865794 -7.046929 -2.3271942 -0.7379143 -1.7297211 -1.3186494 -1.6628194 5.92766 0.8235855 -0.58977735 -2.3790233 -2.1440651 -0.40927857 3.3410876 2.7207913 -3.2187948 3.093879 3.4300344 3.0417497 1.1674812 -8.153428 -2.5831797 2.0268211 -3.0751133 -3.9369338 2.5525956 0.078160524 1.2552987 -1.322882 4.030928 1.9042078 5.009693 -2.1077902 -0.058196448 1.175697 1.0239732 1.5872891 9.359018 8.471465 0.4694866 -4.2407675 1.79693 2.3562763 -0.20244506 -1.9035423 -0.59823227 -0.68115884 6.4652667 -4.0779243 -2.6483576 -2.250575 6.3656855 1.8510066 4.564682 -2.500806 9.678687 -2.9653249 1.6804266 -8.257924 -2.1461897 -2.0620465 5.7206826 2.4649725	2-O-(alpha-D-glucopyranosyl)-D-glycerate is a hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxyl group of 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid. It is a hydroxy monocarboxylic acid anion and an alpha-D-glucoside. It is a conjugate base of a 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid.
67701	-0.092375234 2.429432 -3.4889965 -1.1773123 0.77290094 -3.953666 -3.6503103 1.2897724 -3.3181622 3.7251496 1.3251182 -5.498999 0.42633885 -2.1702483 -0.9152907 -2.3765044 1.8264668 -1.4188337 -5.880265 1.5587957 -0.98330396 -0.33817506 -1.2760737 -2.9621077 -0.18526904 0.6189088 -0.28605315 2.5326297 -2.9723854 -3.6311088 -1.2140543 0.27112263 0.43063027 3.2581556 1.0022537 -0.04238513 -3.1842468 1.9944344 1.6438818 2.933296 -2.9017167 0.9386827 -1.5050174 0.22948723 -4.6660323 -0.79667413 -0.9719833 -0.4298192 -2.2892377 1.6409125 0.62144184 0.5609432 0.62158567 2.0285578 0.9758661 0.15397418 -1.1916108 -1.0799954 -1.3853779 -2.1935267 1.673566 -2.2980578 2.0042858 1.7943714 -1.5627016 1.5788579 2.1137166 1.694052 -0.51765645 1.1001256 2.9309835 2.187415 -4.296506 -0.041296303 -1.2968233 -2.0418377 -1.2427455 -0.07382883 1.150802 4.002326 -2.0127094 -3.0488284 -4.2205315 3.7855997 0.7666408 -1.3448275 -0.4810406 2.0071778 2.606332 -0.5284279 -0.99266124 1.6176286 -1.4028631 1.716607 -1.0345265 -0.6325273 -0.46217823 -2.6912627 0.006270703 1.0856128 1.6411016 0.70499545 -2.5771446 -1.0322226 0.77727175 -0.65106916 1.1538244 -0.2926565 -0.3872739 1.784247 -1.836562 1.2952211 -2.6357114 0.37927228 1.6920941 -1.7009176 2.2430062 0.52194977 -0.24152052 2.2856247 0.62348753 -0.8454908 -1.549973 -0.08761163 -0.5932891 -1.497623 2.9262257 3.8639994 1.0654492 1.0160353 3.6862216 -0.91599643 -0.39154136 2.2813828 0.73862666 -2.2317472 -0.80562973 0.9596356 5.286246 0.6249358 -0.8804617 -1.363092 1.2837939 1.6593115 4.0665116 -3.337269 -2.523089 3.9881232 -3.9899693 0.6157125 1.6223608 0.051457852 -0.7251372 -0.1370652 0.18799543 0.692729 3.283071 3.238021 3.8975954 -0.8733729 -4.387677 -0.37383217 -0.5501362 -1.6066929 2.068443 -2.14761 4.9893622 1.696133 -1.239115 -0.43445107 -1.1413593 1.2560089 1.4847409 0.7360342 0.5058775 -1.1876173 3.9358237 2.120527 -2.9141383 -4.2720456 1.8557618 -1.373048 -2.71045 -1.1325717 3.06686 1.8159599 -1.6656369 -1.5104008 2.1683316 2.347881 5.5898123 3.1212664 0.74098104 -0.26049963 -3.825504 1.834151 2.3442714 1.4507997 2.0889988 -0.9953515 -3.2649448 -2.736407 0.24400815 2.4835854 -0.45572495 -1.2631615 1.307621 1.7688465 2.0847464 1.7531981 -0.76174587 2.1610203 1.0297177 -2.2821968 2.6258535 0.431138 -1.9121695 -1.3182245 2.6118944 0.2779131 -0.28425932 -0.5281001 -1.574667 2.4838717 -4.695029 1.5382179 -1.5065824 -1.3478763 -3.6333203 1.4977764 -1.0346882 -0.12512597 -3.1292882 -0.5562794 -0.07731632 3.0961738 2.7396035 -0.7453611 0.20274688 -1.1972924 1.1391623 0.27825803 -0.558581 0.9964244 -0.5041393 -2.4500382 1.6278887 -0.13325685 0.56489897 1.9966455 3.425759 -0.9792262 -2.3183517 2.4145265 0.56704724 2.6871831 2.0545285 -3.3571281 -0.38623965 -1.5160599 1.4806824 -3.1196542 -0.71281755 -1.2878813 1.1121272 0.38665634 0.60800344 2.0874753 1.4788166 -0.72624654 -3.9644845 0.7928313 2.76978 1.3336703 -0.11339844 1.1163192 -0.58892363 0.14115708 -0.29995883 0.10210873 -1.3045756 -2.2517667 0.85535073 -2.314814 2.2220483 -1.5631907 1.2042006 -0.49989527 0.55550325 -1.1551886 3.044616 -2.1209857 1.3291398 -0.32027036 0.6155501 -2.7964582 1.3541291 1.1182346 2.500666 2.8110821	3-guanidinopropanoic acid is a guanidine compound bearing an N-(2-carboxyethyl) substituent. It is a creatine analogue that has been found to decreases plasma glucose levels It has a role as a hypoglycemic agent. It derives from a propionic acid. It is a tautomer of a 3-guanidinopropanoic acid zwitterion.
54746	1.2884587 6.642844 -3.7925482 -3.00846 0.30843648 -4.2386837 -7.0334697 5.2734027 -7.023971 7.822984 6.0113215 -5.014658 2.764099 6.686662 4.095055 -2.0347729 9.173105 0.2125428 -10.371181 8.520023 -7.336281 -3.2139418 -6.2392344 -11.673236 -3.487476 2.8829668 1.878345 11.360425 -2.9204013 -8.575214 0.45326018 -1.0471877 -0.90741587 9.724326 8.282447 1.6859232 -0.42381814 11.788539 -2.1837144 0.86020064 -3.6306667 -2.046593 3.9293137 -1.9857486 -1.7509557 -2.2966754 4.548312 -4.846699 -0.82728314 6.03262 6.5428166 -4.5551972 6.927641 3.4457235 1.7523953 -0.5922855 -0.47724554 -1.8767409 -4.180213 -1.6428366 -4.223065 0.30818555 -0.21291578 11.639712 -3.0518086 1.9567206 -2.3413963 -1.7739575 1.1892581 -0.72564685 -1.212346 4.518706 -5.384884 2.2345138 -1.791687 -2.106641 -6.4862747 6.601092 10.0369005 9.075977 -4.3818507 -0.7636096 -0.5981599 8.0366535 2.0154731 -4.2072606 4.104228 -1.2865037 11.725749 -4.7575617 -0.68548375 3.992428 -3.1242342 3.5296888 -3.5534415 1.5249599 -2.6438987 -2.9653165 -0.741553 0.649139 0.8929226 -5.81981 -7.6708775 -1.1706648 3.0323117 3.4635944 -0.13116875 -7.2847304 -4.1326146 7.915112 -5.351614 -3.4417367 -6.794494 -3.6003304 6.8936486 -8.173848 1.8615944 7.29314 2.949929 10.260541 4.6522098 1.4007852 -5.373724 0.04969846 9.646275 -14.349057 12.210252 6.7114325 -0.48645023 7.483494 11.829108 -4.0099316 -15.281789 9.647956 11.430606 2.4288986 2.0889573 -3.0361724 8.703788 7.7670226 -7.911754 -0.15594175 1.0633918 5.01202 7.7705 -6.6231904 -2.8886728 6.793883 -10.120433 5.694191 3.79114 -2.421904 -10.862742 3.311485 -0.691612 -5.331876 6.630532 2.3818388 7.9947286 -8.23625 -9.986519 1.6481093 -9.734096 -4.9664536 0.7104998 -5.8960886 11.3663025 10.204129 -5.446574 1.2056142 -2.2235055 1.2630916 4.841176 1.2008766 2.0649333 -5.3073997 5.5911064 7.3939223 -9.997263 -1.6988883 8.646793 0.7506355 -5.7902207 1.7629244 8.192756 -3.103062 -7.3076243 3.946545 -2.648344 3.1582153 11.026556 3.3108265 -0.40545142 -0.54341507 -2.7051544 1.1639875 4.955373 0.7857721 2.697362 4.0835934 3.9590557 -8.975424 4.15082 1.624089 0.65096503 -0.99370134 2.3368444 0.80428433 0.8731281 5.8735127 -1.8895359 7.065085 5.1511664 -3.5194144 8.63839 3.1019144 -3.427571 -0.8286667 -2.0220325 -1.5136204 2.0364783 -3.286745 -5.549457 -0.055735916 -11.88993 -1.615026 0.6063945 -2.6935878 -0.92314965 -0.011891678 2.2977624 2.8473713 0.7679365 -2.7749183 1.1002662 5.986215 1.1138952 0.36245716 -1.2982304 -0.5581784 1.0350612 -5.511928 -1.8660707 -2.0375733 -4.0575843 -2.796363 4.50296 1.7939748 -5.560604 2.3026276 6.6671863 4.3485403 4.318362 2.2284508 -3.4498632 -1.1849664 8.41317 -11.857247 0.97863543 -5.3864584 0.65843755 -0.9373743 -6.740193 -3.248816 -7.7771025 0.643991 3.0147183 -0.702175 7.288104 5.048654 -3.0477197 -3.7436395 2.3622189 10.300265 11.92781 -6.92012 -0.338592 2.0202303 -0.2868501 -7.3270082 -13.368305 -7.685171 -6.4805055 4.15534 3.2918468 -6.203375 2.1366463 -2.378851 7.4586773 1.873035 3.9506817 -0.71458954 11.98454 -1.1400433 2.0483162 -9.278654 5.7231584 1.334638 4.610638 5.501665	Cabergoline is an N-acylurea that is (8R)-ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by an allyl group and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia. It has a role as a dopamine agonist, an antiparkinson drug and an antineoplastic agent.
71581181	3.0677342 8.036158 3.5991983 -17.074604 3.0083473 -11.957109 -5.0825667 11.932879 -11.268629 5.505809 10.442217 -20.093847 -0.0959779 -6.1179476 -4.5580115 -7.6366453 -5.9540677 8.543644 -18.964827 -0.7907562 -14.450381 -9.145034 -1.277636 -27.40594 -4.7893553 16.873701 2.4768596 16.087435 -11.575127 -11.738803 4.0428195 -11.247852 -2.8235219 12.685929 14.1748705 12.685868 -12.291478 27.818499 -7.448305 15.420854 -5.3680434 -19.659996 -1.9151361 -4.353225 -20.867205 -1.4265482 -5.858764 8.564509 -1.5575242 16.210957 14.285689 7.6631722 11.675566 10.971228 10.495213 -14.259529 5.8300533 -0.8536562 0.95046204 -7.067912 -4.631438 -23.47661 6.2588463 25.880919 11.339165 1.2251939 0.2316009 -1.3676069 3.336609 -3.7047021 -1.7918026 -1.5629449 -10.062318 11.637675 -6.201363 0.1329887 -2.4504845 11.025351 2.4856558 4.3194227 -15.723087 -4.044036 0.6052292 14.492227 6.0613236 -3.3034418 9.160005 7.063728 26.39481 -10.41453 4.215241 11.40027 9.693471 -2.2849877 3.2192671 0.6070084 1.1225579 1.7326763 7.914498 17.03084 11.390021 10.328972 -10.475188 -2.4725492 -15.358489 8.173264 0.6691517 7.2102146 6.629121 17.761225 -10.487917 9.399732 -16.430937 -3.2269034 3.9617538 -4.510269 -3.3658204 9.005787 11.927375 20.927528 22.065538 10.52212 -16.837442 0.19644655 6.6262817 -27.568222 14.619105 23.473392 1.8204896 10.45298 24.491196 -12.572896 -8.776468 9.283398 13.391114 -7.1956315 7.737695 5.651723 29.144196 -3.902074 -15.354053 1.700932 2.039965 11.582976 23.055698 -31.362064 -10.436549 21.391848 -16.670218 2.5226917 6.626238 -1.4075401 -14.79297 8.022157 -10.15173 6.172636 11.961273 20.911133 29.024456 -1.3610897 -18.720081 3.497894 -12.238534 -16.485756 14.53246 3.6798806 13.603328 16.820984 -8.307519 14.674694 6.3477697 19.184536 -2.9892874 0.381773 -6.7610393 -3.0858424 28.39826 14.023676 -28.575624 -30.890743 2.540498 2.239043 -9.981882 5.089541 15.233983 9.747179 -3.112398 1.9897888 12.242094 20.975851 6.165081 25.457771 -7.4504876 -2.8037696 -0.95048106 2.649225 0.9802635 15.228339 10.79987 2.4064453 -12.902185 -1.1422864 7.847785 8.112493 4.369959 -16.941008 1.4272068 1.2242275 0.8416492 0.8477905 -5.5048165 -3.4584897 8.85801 -16.89614 -1.36449 0.22376272 -15.924154 -1.8287833 17.30719 -8.194 -7.1097975 10.611957 -9.2513685 9.237386 -36.58598 3.8945491 -10.212451 2.028775 -15.827419 18.156311 -0.95140886 3.9617202 -13.558301 -8.342466 3.6165795 -1.2400436 21.235422 2.3951948 -8.897071 2.8897252 -2.7231438 -6.5733356 7.8461094 -5.6688504 10.118476 8.362841 3.8576417 -6.715197 -8.961145 14.912808 12.92881 -1.3059187 -1.9833072 6.814087 2.014 -7.463318 11.818503 -14.766102 -13.842602 -6.195108 3.5490801 -11.756029 -1.146883 -7.2570033 11.35666 0.491969 2.0606997 -12.376027 16.660696 -7.7080245 -9.683746 -9.392753 -0.36190805 4.292825 4.616781 22.235075 -8.285717 -8.520479 13.90033 -8.601652 -11.644505 -1.6169223 -5.324442 -3.6667495 20.496101 7.4378934 0.828361 1.0458618 14.622907 11.736189 17.786564 4.8791666 13.917372 -3.6150918 4.7264957 -18.059284 9.747689 -0.7220948 9.512333 11.089458	N-octacosanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecaphytosphingosine and a N-(ultra-long-chain-acyl)-sphingoid base. It derives from a 15-methylhexadecaphytosphingosine.
53480925	3.2621787 9.647063 3.2140138 -7.174378 3.1270723 -8.914695 -3.7001474 6.9679155 -3.8400407 5.3104854 8.291639 -8.369144 0.99452144 -1.5083407 -1.6685691 -3.7767346 1.6761408 6.446093 -14.585562 2.5402062 -6.3779097 -4.8299384 -2.2167318 -13.317416 -5.149635 6.8214808 -0.32347968 11.728532 -6.807704 -7.4853406 1.1535037 -5.0068197 -2.043454 7.137713 11.846973 6.4741993 -4.543734 15.753493 -2.1199987 5.144849 -2.9898434 -8.115883 -2.749444 -5.338726 -13.300226 0.88682616 -1.105457 4.57815 -1.3751385 7.5363946 9.351707 3.367766 7.2170634 5.950768 6.269239 -8.959835 1.436723 -1.3311557 -2.2460709 -6.9804964 -1.8654022 -11.09108 4.497698 15.330049 3.9291418 1.4382875 1.5428382 -1.8970184 6.2621856 -1.4469234 0.6809675 1.6916578 -8.362986 6.7008657 -2.9758728 1.8455337 -4.996855 9.3788185 3.0481272 3.6240306 -7.931613 -2.1081285 -0.20640787 7.581029 1.7274995 -0.4270841 5.85871 5.1100554 16.080555 -7.831881 1.442545 5.294821 6.852286 -1.5335916 -2.298316 -1.0599705 4.530415 -1.6286219 7.4032474 7.209874 8.147806 6.502808 -6.9592557 -1.9661489 -9.573877 3.5055404 2.8304117 0.09494904 4.992444 11.974487 -7.174918 3.0130868 -10.734347 -1.9989607 3.8421257 -0.23890156 -4.630871 3.6474686 7.429948 9.889688 14.044239 3.8824906 -9.884141 0.053724587 5.8268003 -19.134527 12.5385685 14.783609 -0.2556179 10.905353 13.297264 -6.4661546 -6.5962634 8.137442 12.212954 -2.9381626 5.3643913 3.6951811 18.11598 3.8553934 -7.059224 0.5789908 0.32491922 6.378967 15.035715 -18.499079 -5.545588 16.998695 -13.19913 2.591037 5.486102 1.4463841 -10.533462 2.5988455 -5.9043546 5.962079 9.538487 14.528367 19.072838 -3.4086745 -13.381554 2.0011613 -9.47653 -7.820563 9.206163 -1.188489 11.02326 9.963263 -7.5953255 8.131605 6.851254 10.749877 0.68873954 -0.13599767 -3.4355803 -2.2038279 18.684587 6.921085 -11.426833 -13.050159 0.36032608 1.1590121 -5.974514 0.51694226 9.416746 5.523069 -0.10127577 -0.26633912 6.2081556 7.7409024 4.636845 16.417545 -1.0444666 -1.815784 -1.1386586 3.5229502 3.4997945 6.614357 3.5091708 1.6759797 -9.054923 -1.9069362 6.4645405 6.016055 4.5091376 -5.6993427 -0.09864207 -0.30615783 1.0525624 3.5353053 -4.786449 -0.6784158 3.9318209 -9.7518215 -0.8294421 0.33730394 -6.10227 -1.1717768 12.597446 -3.418415 -4.8952336 6.0880876 -6.008997 7.4399004 -20.525272 0.37044808 -8.078372 0.9426744 -5.8856015 6.4589148 2.3337102 4.681298 -6.4757967 -5.471715 1.3038625 1.2072062 15.365958 -0.8613125 -6.923261 -1.2667319 -0.41093042 -1.721997 3.899579 -3.636469 6.121059 2.5057354 0.68631667 -2.876718 -3.0581777 9.481973 7.997736 -0.41196442 -0.39232466 1.0916746 3.0512016 -2.9228148 6.8964047 -12.191418 -6.939295 -3.5957074 2.466769 -7.045196 -0.34265634 -4.9445925 9.541897 -1.2939591 3.0781446 -4.937628 8.46276 -5.228008 -5.6760163 -1.3643312 3.1771355 -1.0085403 5.393278 16.237839 -4.4989934 -9.146527 7.2006106 -2.9898233 -3.2423184 -2.1813118 -5.444792 -3.0146003 10.980716 1.709991 2.6161098 -3.8682606 7.7206125 4.359642 9.2612915 0.39259672 8.177896 -2.8243608 5.854366 -8.777256 2.413968 1.2545779 4.113016 7.158249	2-oleoyl-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as oleoyl. It is a lysophosphatidylethanolamine 18:1 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from an oleic acid. It is a tautomer of a 2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
24779244	4.425664 8.160513 3.3102665 -6.549925 5.290421 -7.853744 -3.4677687 6.2514863 -4.295948 4.2331934 10.392572 -8.639016 2.3207216 1.100547 -0.9924886 -6.518538 -1.0985172 4.9545383 -15.15034 1.5347452 -6.6462116 -7.0763693 -0.736054 -10.474399 -6.655862 6.677133 -1.0989987 11.567771 -7.267225 -10.313637 -0.3191326 -6.9064074 -3.232928 6.5624647 9.459453 7.237342 -3.754332 17.381481 -0.66258764 7.061786 -5.277656 -6.1591115 -3.092147 -6.3738728 -13.575572 1.3061153 1.7876649 1.8114531 -0.3261013 4.0778995 11.408661 1.2876743 8.025862 3.8314307 8.899384 -8.1165 2.145223 -2.6394837 -3.860571 -5.5273995 -0.7225553 -12.076429 4.303362 13.455834 3.7761598 2.9916036 2.0545948 -3.3824458 7.582899 -2.3377905 -0.6755597 1.9156103 -8.661006 7.0080996 -1.6064384 2.0912895 -7.95995 6.8212705 2.1302264 5.381245 -6.255166 -2.1618414 -1.3926148 6.2523403 1.466325 -0.58525306 6.9815226 6.404691 14.8621855 -5.5806437 -0.15818547 5.660899 7.1018233 -1.3449333 -2.8653054 1.8649129 7.9197073 -1.1435213 8.105571 6.4856954 7.168168 4.948986 -4.2739882 -1.1035879 -13.457096 3.0342765 2.0874648 -4.8283 4.1192575 13.814346 -7.7326145 1.3951133 -11.997936 -1.5688523 5.2913194 6.2107306 -2.6088781 3.637641 6.5751486 7.469121 14.307524 1.2381935 -9.630292 -0.6278791 4.9770584 -22.604633 14.129189 15.888517 2.7108903 11.384004 12.33807 -6.6948795 -7.596948 7.1592464 10.067642 1.3461604 5.5146666 3.736826 17.898258 3.2838895 -7.207101 1.3231432 -1.3974323 4.891611 16.00901 -17.370686 -1.8879169 14.842998 -10.316171 2.4033704 5.5317087 1.6759949 -13.114515 1.6959703 -5.6497693 5.800265 7.107437 14.233858 19.435545 -2.9722233 -12.520596 5.0595183 -9.186004 -9.114257 10.130655 -2.7401123 8.935576 11.679462 -8.407752 9.234089 10.19699 14.232389 -0.020526428 2.9618447 -2.8633745 -1.4971808 20.901293 7.051874 -10.356019 -14.194659 2.1143062 2.5217369 -7.299622 -2.6443 8.253302 4.422395 -4.9120708 3.485714 3.6938162 7.784079 6.3331356 17.852354 -0.63669294 -1.9324163 -0.6810001 -0.98643 2.6827269 7.8071504 2.533511 2.0988853 -10.117937 -2.5784137 4.092579 5.383826 4.621523 -2.936279 1.2321289 0.43665326 2.4541676 5.2988997 -6.104968 -2.570116 3.0384018 -8.188948 -2.6053534 2.2699676 -5.8279567 0.7221205 13.80763 -2.0612211 -4.038488 6.8059072 -7.484952 4.9113708 -19.053034 -0.94158846 -6.571183 0.92345184 -4.4431953 4.9823694 4.862708 5.797823 -6.159227 -8.9786215 4.2220936 1.8843298 14.962062 -1.4623559 -7.4922256 -0.3703131 0.24790458 0.11513292 4.7428956 -4.9482384 5.6899633 1.0484265 1.8651078 -0.6910653 -2.2261462 6.703776 4.9114537 2.7295365 0.61482465 -0.5264306 1.9403603 -1.4548923 6.0768685 -8.289974 -5.9410377 -5.4137774 5.2530136 -6.7186756 -0.37662867 -7.4099007 11.748744 -0.2136213 0.22708899 -6.028779 8.25957 -4.709333 -5.3387585 -1.9912761 6.6234703 2.1292827 6.5668807 13.092458 -3.6167006 -8.257713 7.0532665 -3.5505288 -2.0820284 -3.134389 -5.769304 -0.9159517 9.962376 3.4168663 4.927516 -5.0793304 5.710779 2.5508273 12.544484 4.507957 9.055316 -4.2982593 7.5198216 -10.511604 -0.7705691 3.8399973 5.338481 7.839345	1,2-dioctanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an octanoate ester.
145944420	-1.8020644 14.203203 -5.128651 -8.11495 -0.91920805 -18.004736 -11.615534 6.8093886 -0.14383054 5.8447576 14.191321 -23.547546 -4.3165693 21.116886 8.432737 -3.595291 11.292556 3.4208825 -32.09174 11.532931 -11.742218 -17.040636 -2.078319 -17.735855 -3.857211 4.982317 2.5702052 26.527916 -7.9000673 -8.416772 5.6099343 -9.594401 4.2060394 13.839166 10.777331 10.174965 -1.8517382 12.881823 -4.736643 0.15672372 -4.6069684 -3.0712304 -3.1780105 -13.799143 -2.718167 -7.8225956 10.356265 -5.104 5.3096557 19.248188 12.620642 1.8602766 11.308874 9.999581 1.7142206 1.3552866 -5.0666933 -2.9601245 -4.9577575 -8.676066 -5.537307 -15.428567 0.035628945 14.612415 3.2977715 -6.1828337 7.805004 5.5933485 -1.3728337 7.0841994 6.1206884 -2.028028 -4.2605295 5.82609 -4.3192677 -5.7108464 -12.68188 26.653845 19.236671 19.702234 -9.50464 -7.926586 1.4007335 5.186811 5.211275 -7.3909135 2.0118737 -4.1951413 30.788912 -10.9116 -2.1143875 -3.4573672 -0.8620778 -3.1081 3.7905269 7.5020914 0.06651911 2.8244054 -4.3919134 5.3199 5.388328 -11.884142 -21.689651 -6.674404 5.747676 6.4070616 -4.657702 -1.1108315 2.909425 4.3272877 -12.294272 -2.5565183 -9.304096 -2.533696 18.118164 -7.6046505 -3.0997257 1.6827315 10.473559 19.897001 16.520548 6.7307506 -17.34384 -3.5743916 15.17035 -20.95876 19.656687 17.935194 -14.694047 9.72701 15.536522 -0.33310205 -20.715689 5.6774616 27.405146 4.6034384 0.34609747 0.6598654 18.548412 14.866223 -15.641538 -7.110125 -5.328848 14.175423 21.220957 -20.67335 -8.245347 9.509387 -18.5297 4.7276607 16.02742 -5.799482 -35.552967 10.59332 -7.853902 6.4169083 20.799397 11.307258 9.108912 -11.757815 -16.74071 3.75942 -9.063421 -13.748067 18.390882 -8.021631 28.510777 13.451528 -8.119424 -4.658432 -1.7748846 12.691818 10.78693 -6.9049563 -3.4323676 -1.6411405 15.2697525 12.377691 -15.457829 -7.114186 5.7599363 -2.1438875 -20.677553 -4.9095135 12.5573 -2.6733124 -8.997817 7.933378 9.351258 12.377862 5.6574435 11.770337 -1.7660968 2.820439 -10.565415 3.1810837 7.2764907 -1.3130213 2.8014693 0.5037402 3.6119137 -14.766979 8.592439 12.588294 5.7241874 -4.6828604 -3.5841842 -6.499255 9.410705 4.898905 0.06824088 8.889692 1.1611645 -10.395857 0.5225576 2.3277397 -4.2305107 3.5778217 4.3425226 -9.6917715 3.8448486 -10.798126 -8.398152 6.6084757 -25.336885 -7.209297 2.2496967 -1.54454 -1.2686228 -0.21996206 9.274255 14.829801 2.7646728 -6.041801 -1.042623 -1.2027357 8.941761 2.0591702 -5.48567 -8.923446 -2.5665607 -15.7406225 -7.440057 -5.9906025 15.128079 1.7948049 3.9762738 -2.4135523 -6.7589808 3.6197968 11.459862 13.434569 6.9167333 7.582654 -6.06921 -7.020013 12.860518 -17.33867 -3.723152 -7.391363 0.3794955 -16.974777 -5.6721163 2.4177136 -6.6702137 3.2163148 3.9995925 -4.083243 12.115174 4.965278 6.0095954 -8.659333 -3.5649085 17.467089 24.003033 6.4858136 5.7316236 1.810691 7.6388946 -6.4494925 -27.377676 -11.676481 -12.114423 11.274978 24.340202 -13.079376 0.12829626 -0.48426312 22.340437 4.674276 3.7604773 1.8970128 24.623978 -8.44438 3.2112038 -22.790453 8.07481 -5.442493 8.301348 16.545582	Dinapinone E is a binaphthopyran resulting from the oxidative coupling at position 8 of two molecules of monapinone E. It is a binaphthopyran and a naphtho-alpha-pyrone. It derives from a monapinone E.
75902	-0.5634318 2.8885055 -4.0064206 0.5156921 -0.038317025 -1.7713535 -4.005687 0.023616925 1.4433242 -3.0034826 2.6953743 -2.6133614 -1.4909611 5.0142407 -0.69202363 0.35511392 3.2804837 -0.40694296 -7.669977 3.9193144 -4.854604 -2.9611938 0.68943393 -2.0418026 -1.5552641 -1.1038048 -0.45742178 2.6443202 2.6130066 -0.6756589 -1.6176447 -0.84890187 5.1076236 5.1910825 1.3030819 3.2929795 3.4226015 -0.47239995 1.0808837 -2.4854548 -1.2052205 -1.6287354 0.4526388 -5.4988008 -1.6700828 -1.3238721 2.966015 -4.012682 0.75703114 0.24349052 2.2632458 1.3398961 2.5100043 3.242405 -0.36281264 2.5025806 -1.6013799 -3.8514118 -3.2040508 -1.0770991 0.6473415 2.3445778 0.31480497 1.9370604 -1.1815834 1.997874 1.6669079 3.538484 -0.28719738 2.6344018 0.5355289 2.6922705 0.0031012893 -2.469429 -1.373399 -1.876303 1.7888906 4.1374497 6.818533 4.304574 1.5389755 -3.2363577 -0.1477688 0.29402846 -0.13115644 -1.9091765 -0.20926474 1.0071104 5.673278 -1.8635268 -2.274426 -3.8023298 1.2319946 0.03414402 -1.1673651 2.791476 0.1957232 -0.10756284 -3.229266 1.8291715 2.642716 -2.3304875 -3.7097416 -1.4596899 1.5897727 1.530303 1.7855304 1.3943441 -1.020399 1.1667655 -1.4843482 -1.2140653 -0.34903598 -2.0710056 0.58773667 -2.390089 -0.104431696 0.92539394 0.3239361 2.3540926 2.262117 -4.0682564 -4.727492 -1.696317 1.3740329 -0.96877515 4.3557796 0.8130642 -0.5413766 1.2671689 3.9284782 -2.3845046 -6.569253 3.3817177 7.204924 2.2549791 1.4126071 -1.5537838 1.827106 3.453354 1.1783619 -0.5091597 0.29453838 2.5431812 3.5064576 -4.345521 -3.109457 3.5633433 -2.5290465 -1.2321031 1.9129703 -1.3457507 -5.5803223 0.7959314 -0.54959476 -0.9918492 6.405765 0.51786345 -2.9852874 -3.303392 -0.07120182 -0.07811879 -3.1137 -0.6948619 0.87227595 -4.869459 7.5891514 1.0268173 -2.2120945 -0.31986284 -2.1880617 -0.8392271 5.621522 -2.814956 3.2642694 -2.9982533 2.0879939 -3.0421846 -0.57267314 1.8886727 3.120938 1.0729504 -1.7951263 -2.5407693 3.9152944 -0.70077527 -5.316789 2.8132055 1.4490955 -0.4873085 6.103674 2.212182 -0.39864337 -2.2634504 -2.1959484 -1.6151574 2.2548862 -3.6819289 -2.0144386 0.15709105 2.4617448 -3.9451702 2.5879269 0.86454684 0.08625227 1.6575391 -1.9761436 -1.9793276 2.6596215 -0.1618959 -3.1222665 5.476345 3.150132 1.9132558 5.8616858 0.07952252 -1.8687918 0.5168627 -3.828762 0.80797577 2.9914775 -5.330785 -2.780108 -1.0836549 -2.3087971 -1.6024586 2.3904274 -5.88882 3.292037 -2.7271595 3.2791607 4.9311714 2.1961637 -0.42392796 -0.6203952 0.78603077 0.5041108 1.9566851 0.33662373 2.2904193 0.50116366 -5.6469274 -2.5413828 4.6192474 -1.0900859 -1.2656895 4.8713026 1.8037643 -3.7465239 -0.704623 1.4467835 2.0277042 3.4824312 -0.9620484 -3.3699346 -0.8076236 3.0673478 -2.5582137 3.307203 -3.1484072 -1.4101052 -0.63996583 -2.0161304 3.0735123 -4.7974253 -1.5288016 0.12548622 -0.31928778 1.0068562 0.37203276 3.7143288 -1.3411146 1.2882955 4.2980733 5.316609 -2.9593842 1.4755464 3.3054338 -1.2612605 -2.1442552 -5.429893 -1.9976474 -3.0973678 3.0778735 0.8276924 0.07569671 -0.6613291 -0.8667243 0.51443225 -1.1035565 0.39789075 1.634705 3.094185 -2.9866574 3.3880737 -1.9241862 1.8131802 3.7376328 -0.1755914 1.453	Haloxydine is a hydroxyyridine that is 4-hydroxypyridine which is substituted by fluorines at positions 2 and 6, and by chlorines at positions 3 and 5. An obsolete herbicide, formerly used to control selective broad-leaved and grass weeds in crops such as potatoes. It has a role as an EC 2.5.1.117 (homogentisate solanesyltransferase) inhibitor, a herbicide and an agrochemical. It is a hydroxypyridine, an organochlorine compound and an organofluorine compound.
11731408	-2.8140602 7.590197 -3.6112752 -4.3650627 2.0032594 -17.49823 -6.5585628 2.9548542 -0.5110262 3.9545133 11.023936 -12.973248 0.90779436 19.500484 13.625467 4.08054 10.8988285 -0.2566331 -22.363708 9.918155 -6.792641 -13.15823 -0.47865558 -11.050284 1.7494702 2.2556372 1.792455 16.675291 -1.9697695 -1.6609514 1.949321 -4.133635 9.21372 9.541042 4.282454 3.0501308 2.7295518 4.113274 -0.78557444 -6.0966525 -7.784064 3.6822202 1.4815279 -10.437096 4.1933627 -7.1503935 13.681964 -6.78891 3.4089003 16.98266 10.75768 -1.1761346 7.773316 4.346742 0.05602728 6.1016283 -15.219146 -2.9740934 -4.924073 -2.317847 -4.4296885 -5.085696 -4.389477 5.2141333 -0.9942235 -6.0841036 3.6199167 5.7153034 -3.5007136 4.8520765 5.9220996 0.08953278 -0.7200608 2.6841745 -0.99714607 -10.462719 -14.866305 19.764423 15.28738 9.479602 3.4694386 -8.108154 -0.6088202 -1.7665831 2.2720034 -5.392039 0.40327886 -7.1867886 18.53041 -6.8699636 0.23198746 -12.226412 -2.0986962 0.7442077 1.8397546 3.4255915 3.9397085 3.061876 -9.683121 -2.3792448 4.1211042 -14.906925 -17.022247 -2.6806636 14.492052 4.2307563 -3.870379 -5.948649 4.9912467 -4.1337953 -9.240689 -2.719497 -1.3700048 -1.9268445 17.280794 -11.681638 2.006024 -3.3629284 5.929733 12.816003 7.8894925 1.4789085 -11.560636 -5.289214 15.930222 -15.736429 9.953735 10.90046 -10.969663 6.2229815 2.2467754 3.4884894 -16.37281 -0.33910066 21.92702 12.317163 -2.2323017 -7.0563135 8.217714 14.563033 -6.536222 -2.7875276 0.0105217565 8.7716 19.551086 -12.683879 -3.7469563 2.828612 -15.19378 3.7243702 15.632814 -4.6475115 -26.625252 6.037673 -5.989031 5.2905035 15.858768 2.1867464 -0.89177513 -15.434203 -8.691426 1.0181036 -2.0702555 -6.3405447 11.448162 -3.9207401 24.74322 8.834972 -6.702925 -12.105145 -2.6885448 5.068575 13.778167 -4.244006 2.5446498 -2.133998 6.248919 4.113485 -6.979992 9.901209 5.2467766 -3.61644 -19.89987 -7.038958 6.9811234 -5.4295654 -6.593014 -0.48371726 -0.6000762 3.8310552 7.7247596 -0.5731041 2.2329779 2.4023252 -13.559974 1.7059748 9.25394 -5.2831454 -2.1654754 -1.1389774 7.0764213 -16.149763 6.5281224 8.307312 1.2385405 -2.6764326 -3.6913328 -4.57352 9.416657 5.63329 -1.1693585 9.956777 -1.5608118 -5.8143454 4.3580832 4.121102 -1.1490223 5.6251645 -0.38319147 -9.261376 6.3586907 -16.586147 -8.658109 0.0068352125 -10.825825 -7.412495 6.889903 -3.6206143 2.2717876 -7.1930714 11.77393 13.752114 6.809254 -0.72675836 -8.050576 -0.24535617 -4.117576 3.0819516 -2.1526825 -8.962352 -0.5981967 -12.0335865 -10.39641 1.2118608 5.3787856 -2.5986683 1.916366 -1.8372009 -2.9044943 1.4985665 4.1579313 15.703373 1.5890722 6.1930203 -3.9898129 1.1806079 5.0255094 -15.335561 -1.7542298 -5.483219 -3.5137768 -9.245203 -7.610099 4.433189 -15.413891 -0.52106625 1.3996651 2.2562666 3.3059542 9.737294 5.843287 -5.6364045 -1.0776322 17.367016 16.182432 -2.7757542 8.299148 9.129092 5.0849495 0.7778737 -17.967691 -11.677621 -8.02361 10.820546 12.403685 -13.371242 1.8727859 -3.0504913 15.997555 4.1123295 -0.78470576 -0.89759886 16.099398 -1.2999612 3.1491992 -12.294236 7.880115 -9.677072 6.047944 7.478153	Fisetinidol-(4alpha,8)-catechin is a ring assembly that consists of fisetinidol attached to a (+)-catechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a ring assembly. It derives from a fisetinidol and a (+)-catechin.
44124149	-0.5810918 7.020786 -2.0441923 -2.4152784 1.7874746 -12.886641 -4.23555 4.356108 1.3580084 5.2616153 4.031058 -11.727659 -3.238474 5.233492 0.26485634 -3.2305288 1.4998512 -2.3097622 -17.477434 6.5467896 -5.8227096 -6.6710277 -7.4752755 -6.3912907 -4.9723215 2.950873 -1.3912184 4.565861 -2.772572 -7.7642426 0.60260355 -0.4011582 2.765779 6.080699 8.515909 2.1228123 -2.687732 6.2278743 2.5681338 1.4168117 -5.647173 1.1882732 -1.4406954 0.48582953 -7.7359457 -0.17291418 0.7657302 2.374665 -2.457044 8.52909 6.095007 -0.01789856 3.516402 2.7311287 6.52335 -1.1577334 -2.6565554 -0.44848704 -2.4159336 -3.2334561 1.1812974 -6.6614075 4.2329564 5.6950397 -4.192682 1.6536957 2.156253 3.7058227 -1.0095117 -0.77726376 2.3957114 3.277624 -7.354826 2.510959 -2.723478 -1.6010226 -6.666627 6.9646754 1.1843141 4.8526754 -5.3597054 -6.2905555 -1.1108898 5.354063 1.6041026 -2.0969586 5.541957 4.374292 7.5765715 -4.1100745 -0.76873136 -1.8931656 0.6009194 1.4462719 -1.1468958 -0.9608105 2.6264856 -1.0648 -1.6675338 1.0990453 3.075324 1.7772983 -8.440784 -1.22825 3.602098 0.65901774 2.6507518 1.6188484 0.44236514 5.825808 -5.5073576 0.86551154 -3.469695 -2.457603 8.390267 -4.52062 0.63984275 2.13329 7.004159 7.9238195 6.415416 -0.41026062 -10.839512 -1.8375216 4.625759 -8.887373 11.659332 9.206732 -3.3125105 5.90275 5.6885214 1.1343462 -7.0655227 7.795175 13.032069 -0.014179185 2.423088 0.17331167 12.201429 4.997716 -3.1292865 -0.15074703 4.6837344 5.092067 15.965884 -6.709339 -6.5798874 12.261435 -9.782271 2.4962096 8.586935 -1.1694858 -9.627562 1.4086543 -2.1456122 4.8625336 11.601361 8.113129 10.253851 -4.3407626 -7.85634 -1.4118158 -7.880518 -4.506975 3.9945312 -5.6864414 19.116795 5.8667884 -3.8551142 -0.04777292 2.3284636 2.451419 6.1136203 -2.332322 0.6719612 -1.3342994 11.518561 4.3928304 -4.1359577 -3.7169716 -0.17181674 -1.0063231 -6.032903 -2.677041 6.7703805 0.7440592 -1.3994738 -4.1314487 3.5317743 0.10933214 10.211788 3.5696685 0.8964341 -0.3999294 -3.8638065 5.2555413 0.42276824 0.36819485 1.869296 -1.638343 -2.297032 -4.921666 3.2290132 6.3289123 3.647196 -1.106922 1.5695246 -3.2070055 4.9110227 4.1217594 0.5604258 3.2685657 -0.2614451 0.76898724 0.68848777 5.5554175 -2.342016 2.9909627 3.9965975 -4.2157145 -1.5015876 -7.488555 -3.7410836 3.777263 -10.81004 -3.1469035 -5.56842 -2.4560845 -0.7418584 1.3648237 0.9042144 4.9575787 -1.4318725 0.0045208186 -2.3223004 1.156015 7.1887918 0.6280616 -3.2185638 -3.1732693 0.75491023 -5.9094067 -3.017363 0.15522449 2.4224827 -1.1096935 2.209248 -4.2834525 -2.8503208 1.6303258 6.354042 4.5996213 -0.24395157 3.9338884 1.6881603 5.5856876 2.3499358 -10.882123 -4.24198 -1.0242798 -2.5338094 -4.5105352 -1.6723411 1.0230515 0.96527904 -2.4653518 3.8668761 2.0426755 4.730956 -0.10560706 -2.830007 1.7208891 2.9223812 2.3334606 10.5192375 5.183894 1.7208354 -2.8661535 1.5666553 0.89749616 -1.818059 -5.7149634 -0.29508978 0.1417678 7.8238244 -5.4871655 -1.0896751 -2.6804209 5.74052 1.2850043 4.8065004 -3.1377923 10.76625 -2.994932 1.8167074 -8.9486885 0.82555497 0.16972618 3.3692706 3.5106454	Lysidine is cytidine in which the 2-keto group on the cytosine ring is substituted by an epsilon-Llysyl residue. It is a L-lysine derivative, a member of cytidines and a non-proteinogenic L-alpha-amino acid.
90955281	2.103189 13.242566 7.1849937 -8.648587 3.3124528 -23.018927 -3.4599247 6.1701612 4.144315 6.2968097 6.5681343 -13.506897 -5.713344 1.2766248 1.1523185 -6.9314113 3.2355883 1.0328441 -31.557976 7.9434648 -10.866679 -15.560032 -6.7187104 -19.234724 -11.498593 10.149807 1.509862 14.211529 -6.228789 -12.443497 2.5862436 -7.46697 0.36825976 14.118584 22.43632 6.752689 -9.498773 24.90896 0.3486952 8.972339 -13.873226 -7.248716 -2.5445561 -3.5882616 -15.064302 -0.5752667 -3.631699 9.874733 -1.5633271 25.585693 15.064934 2.9603338 13.991172 6.484265 18.685951 -7.528186 -0.20508611 4.5089507 -2.8885329 -4.448072 -0.16537803 -19.759205 1.9026328 19.95251 2.4002814 0.7033427 2.718888 0.8473174 5.1528144 -7.956009 0.13520414 2.9801235 -13.408037 11.88018 -2.418353 -4.4105306 -15.312495 17.685783 -0.4849003 4.927707 -14.753263 -8.607233 -3.6318324 10.361987 7.047316 -1.2404581 12.697484 7.828425 21.14882 -11.978982 2.9275498 6.4400797 6.594362 0.9001787 0.18552807 -5.22771 11.169706 1.6609068 7.9180064 5.514162 14.020211 4.896318 -16.621496 -1.4213059 -4.62632 9.571002 3.027114 1.6126138 4.4999995 14.949551 -10.085637 10.226366 -6.291247 -4.1429687 13.315468 -6.6845236 -6.5448813 8.270896 16.404861 15.510057 22.134895 5.9590282 -18.286413 -5.1268435 9.045758 -34.632008 21.864748 20.039856 -7.0913277 15.440853 13.614503 -4.985685 -13.932234 18.031853 27.55607 2.1716995 9.829347 2.6531067 27.9445 11.5257225 -15.294211 1.5477772 2.207502 7.916847 32.39869 -24.548607 -12.546597 26.012783 -19.936844 4.819858 12.970142 3.9980447 -15.83652 5.956252 -7.504592 10.835212 22.567936 21.521 34.768967 -5.7571125 -28.231625 3.541376 -13.362791 -10.715261 14.184636 -1.2935942 32.32647 17.303585 -14.360701 10.1136675 13.545973 19.994041 3.8339558 -0.9544413 -5.5427647 0.421972 27.618942 15.848821 -17.75405 -16.955141 -6.5717497 3.2737021 -15.008969 2.5725074 10.398087 2.6392303 0.6380849 -5.0432954 7.985246 9.155384 8.500408 21.384651 -0.6982102 4.619832 0.07672632 6.445927 3.4512815 10.613499 7.4387407 3.5951936 -9.239226 -2.3209078 8.797104 15.972845 6.4166183 -9.733571 -1.4796169 1.3858678 -0.9839607 9.316122 -4.2813106 -3.8904095 -0.13071975 -14.8484 -4.539479 6.8635406 -10.571707 -2.3735092 16.901396 -9.432089 -6.2352767 6.2885356 -7.7956448 14.262059 -25.934834 -4.695896 -14.53591 3.0004957 -4.275104 10.664075 2.835405 5.08633 -4.5998874 -6.6456532 -0.27011424 2.794364 26.165741 0.36967862 -17.134834 -3.9227467 -3.9806666 -5.462753 3.4440353 -4.4849696 11.854264 5.047983 4.2388754 -8.860013 -5.8716598 7.600116 9.846215 1.452607 -7.2243023 5.0530667 8.859408 4.3436365 7.675855 -21.840157 -13.860851 -2.116676 -3.1542742 -11.970456 2.514032 -6.4445 10.24677 -4.5114865 5.895453 -4.614771 16.005548 -5.8294024 -6.2548876 -3.402194 3.6332266 4.0351467 14.872438 27.519371 -6.211429 -12.360697 15.26088 0.6421719 -4.4544587 -4.841922 -2.9760194 -3.3352385 19.198664 -0.81883824 -1.9089887 -7.949875 17.24272 9.100455 14.433656 -0.6765858 23.87612 -1.8554583 9.830257 -20.96246 4.798724 -4.4820046 11.536786 10.757332	3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-didodecanoyl-sn-glycerol is a glycolipid that consists of 1,2-diacyl-sn-glycerol having dodecanoyl as the acyl groups and an alpha-D-galactosyl-(1->6)-beta-D-galactosyl residue attached at position 3. It is a glycoglycerolipid and a disaccharide derivative.
73427394	3.707257 8.981533 3.9105122 -9.234267 4.498028 -15.341951 -0.6936054 8.745859 -0.6130581 6.097064 5.711803 -15.3599415 -3.3428338 1.5189848 -0.30059952 -6.218445 -0.6813843 3.6330419 -22.107517 5.028207 -11.285613 -11.265558 -6.3999496 -19.452604 -9.06371 11.304961 0.77291036 14.57036 -7.511032 -8.195418 2.287602 -5.143723 0.2182034 11.625948 18.06549 7.27477 -8.57798 22.170769 -3.9283419 7.443029 -8.366106 -10.521326 -2.69547 -3.4792929 -15.802364 -0.13435695 -2.9274635 6.5973463 -0.123310074 16.958559 12.883737 2.1758866 10.865223 7.1628623 13.091976 -11.004598 0.6192709 1.1370642 -1.3032973 -6.056184 -1.5428413 -18.296324 3.646224 20.484695 6.3158107 1.0599571 -0.38834983 -0.5343655 3.6498349 -5.933867 -0.5263584 -0.3132168 -11.100713 11.222682 -1.7433293 -0.68452466 -8.40241 14.036462 0.36316502 2.5876381 -12.309067 -4.8956566 -1.2975696 8.920629 3.413463 -1.2830046 11.650496 4.7330136 20.257801 -9.360741 2.6147408 8.064948 7.9901667 -2.3483768 -0.11561628 -3.0098932 6.79138 0.5276708 8.429577 9.9391775 11.983949 8.890558 -12.483248 -1.1230841 -7.93585 8.889843 3.0196438 4.018166 6.3981075 15.360003 -10.88406 9.704646 -8.355826 -2.2691782 9.389531 -5.781948 -3.5855198 5.820251 12.901582 16.2765 20.117897 7.559022 -18.542656 -0.6752642 5.988457 -27.008924 16.710955 17.466125 -3.9939137 11.536712 16.087688 -7.9244084 -10.8570595 12.434423 18.716087 -1.8497424 11.10685 3.5346642 24.15171 4.3003664 -12.910614 2.3598888 1.7928551 8.092946 24.20058 -22.454441 -10.410538 22.696949 -17.386944 3.931822 10.049602 1.1935332 -14.273102 5.608163 -7.928979 8.270023 16.152472 19.376978 26.545603 -2.492838 -18.350525 3.4802322 -13.836316 -10.223215 12.097349 0.32591435 20.834312 15.15587 -10.155185 8.523682 9.8325405 17.915018 1.5020267 -1.0775864 -5.3641634 -2.4267452 24.026693 11.320709 -16.61002 -17.837353 -3.3351579 3.0708225 -9.446058 1.0955553 11.246734 4.989759 1.053701 -3.149616 8.211211 11.089373 6.0831504 19.99009 -3.8523982 0.71151835 -1.5851963 5.866886 0.77572095 8.679517 5.961627 3.0722806 -10.012615 -2.1441736 8.590441 11.392159 5.8150063 -10.37894 -0.61838466 0.41162133 1.0069225 6.2117963 -4.1461587 -2.9381495 1.6349324 -13.071774 -3.7371144 2.229439 -10.062693 1.1585472 14.806965 -7.664851 -7.329997 3.7669377 -6.7119236 9.460126 -25.038359 -3.2265165 -11.54164 0.4377166 -5.539344 11.464897 -0.20606925 4.3747783 -6.7332964 -4.0004325 -0.39803264 0.24599078 20.657429 0.1669166 -10.437721 -0.56748813 -3.3438056 -5.076013 4.172128 -4.6910386 9.695435 6.2864714 2.9588208 -7.612182 -5.4355145 7.6538305 8.386277 -0.40629333 -2.6268306 5.4616237 4.6503587 1.3746257 5.610911 -17.73427 -12.217455 -2.874642 -2.4012115 -8.607664 0.45886454 -5.6304708 10.738813 -2.3038056 5.0428805 -7.740308 12.583902 -4.5409517 -6.642364 -4.563872 2.628868 -0.3599985 9.27654 20.850155 -5.8433867 -10.746885 12.094718 -2.8537276 -4.4569697 -5.0512624 -5.5706115 -4.0923977 15.082069 -0.43522552 -0.6037242 -3.4868839 12.802982 8.036818 11.059808 0.5108144 14.239103 -1.7287086 6.0384398 -16.11189 5.274355 -1.0737251 8.849254 9.485435	Beta-D-mannosyl (4S)-4-methylheptacosyl phosphate is a mannose phosphate consisting of beta-D-mannose having a (4S)-4-methylheptacosyl)phosphate group at position 1. Synthetic analogue of beta-D-mannosyl C32-phosphomycoketide.
45266560	8.127017 19.412941 6.7626925 -8.5281105 3.8137798 -25.769958 -3.5490348 15.398747 5.7649503 12.682729 17.071022 -13.484273 -2.0007677 6.891142 4.544359 -10.882355 3.7071738 -1.933764 -29.591885 12.348213 -23.245045 -18.977715 -19.31778 -15.75795 -17.391443 6.8507814 4.7901287 16.316948 -7.7213473 -15.889085 -1.9586556 -3.6953256 1.6465386 15.54332 18.985153 7.9230003 3.928408 17.196957 -0.4053151 7.4769273 -14.277985 -0.009341955 -3.3552034 -7.5106244 -16.275213 1.8514191 8.847867 -0.42230725 -4.888052 6.796826 23.741148 -1.5471079 12.549293 10.434159 19.032007 -4.227308 4.339608 -2.2013915 -9.961974 -10.944512 5.8205147 -10.616174 8.883546 11.709784 -4.599812 0.29422352 9.362784 2.3334863 5.0910187 1.5792218 0.86346376 9.088483 -20.216263 5.052974 -3.3506074 1.0880246 -19.413925 5.2491927 5.3728895 6.994538 -8.616615 -11.764827 -2.684621 7.0449376 2.9047437 -3.9241393 11.353064 10.005987 14.154426 -6.601692 -4.988227 -1.5371997 3.8918438 4.119738 -9.409574 2.590195 15.219748 -1.7289175 3.2730048 2.3939695 9.494307 7.2147794 -10.422273 -2.1009297 -2.6297717 -5.4064646 -0.7609392 -3.2339318 6.317463 20.765152 -17.930103 -7.157197 -11.288335 -1.5126041 16.314203 -0.018152744 -1.6430329 -0.70553 14.131512 11.793837 18.510773 -3.8455546 -24.646444 -1.1174546 10.908762 -21.812737 29.030313 16.616419 -1.3763317 18.578474 12.910312 0.737662 -18.271137 17.931332 23.757792 2.8531444 7.8203216 -0.8599358 26.70382 14.105859 -0.24550918 -6.9262466 3.340481 16.936533 26.729343 -21.54332 -3.3968942 25.07405 -19.442741 2.3720472 13.506465 1.4851168 -22.674795 0.29781333 -3.3955715 3.6560311 18.148401 18.666998 20.192188 -10.206047 -13.235418 3.1164944 -19.16185 -11.809363 7.174175 -14.473076 27.061377 10.949449 -19.110374 -1.365132 5.688291 11.896864 10.685647 -6.524033 1.6396209 -8.233859 22.449314 11.354866 1.9021633 -7.3241534 3.2692888 -0.40794083 -7.597594 -2.1818225 10.192742 -0.52515435 -3.764563 -1.6836131 3.7389274 0.09313079 15.569566 13.279806 3.3777912 -3.6924992 -8.754308 3.671397 3.603818 -3.6651683 -3.933242 -2.8151884 -10.3395815 -10.351754 11.172766 18.750937 1.375867 4.434249 4.4468923 -1.8536987 14.323858 14.250289 2.8196726 1.2717695 -1.5288978 5.293983 -0.028411672 11.131314 -5.1352253 6.788214 12.407546 1.1627789 -1.8598039 -8.718091 -9.359687 7.0093184 -16.577394 -11.445066 -3.090743 0.37202376 -0.17422362 -1.7991595 -1.395195 14.311729 -6.5950713 -6.348659 3.3450687 1.5377085 17.618252 -5.6962786 -0.8159723 -4.355189 8.635141 0.9821504 -2.0453517 -7.2603245 12.8687315 -2.581922 2.845184 -4.580082 -3.7067592 -2.0622382 14.507198 8.331657 5.4045634 0.44032878 -3.7783992 8.545546 4.7149286 -18.748095 -2.6693573 -2.981419 -0.36014482 -7.663585 -2.0324326 -2.7002635 5.997309 -3.1903324 5.3793993 4.8472986 10.312237 -6.98391 0.54101866 6.814558 15.075644 1.1652255 23.792969 2.844575 1.507134 -13.266673 -1.612209 3.0630586 2.4529934 -7.72352 -9.798603 0.67496836 14.063161 -9.33969 -0.69076693 -7.2566 7.3364983 -5.5631375 19.423155 0.72664416 15.224377 -8.481635 2.3286092 -17.245155 -5.3913302 8.680736 7.306719 7.131057	(R)-methylmalonyl-CoA(5-) is pentaanion of (R)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a (R)-methylmalonyl-CoA.
71581049	7.8083463 22.8385 5.089973 -11.774593 9.036025 -28.668058 -4.118439 19.96029 1.368157 14.9585905 18.03262 -21.558292 -0.26546746 5.532918 3.6715128 -10.568943 4.952069 3.709737 -39.75648 13.684372 -24.468836 -20.628187 -18.284151 -27.298561 -18.025988 13.907977 4.7961926 23.296328 -11.864475 -17.188585 1.3726944 -3.4293783 2.9415023 20.09064 23.87707 12.443655 -1.3662113 29.760942 -2.3799448 9.585657 -14.212786 -7.4210324 -5.647418 -8.820236 -26.56568 -0.33393478 4.141589 3.4110208 -2.5607553 15.684776 25.097088 2.9294677 15.822835 15.439504 21.890463 -11.335484 4.5677977 -1.7267065 -6.737153 -15.079838 1.8394654 -21.277832 12.878855 26.970814 0.9952618 -0.47329035 4.3819118 0.66632557 6.735644 2.4248965 -0.33956224 4.8744144 -23.712126 14.962521 -2.1554646 3.3005404 -17.386665 13.422018 6.384364 7.155347 -14.483205 -10.507929 0.014155418 14.680839 3.6506662 -3.6001372 16.067486 9.056056 26.310007 -14.856063 -1.4451312 3.5529635 11.382249 2.4170914 -4.6393476 -1.0509261 14.833229 -2.931772 10.034056 10.554831 14.68826 13.893544 -15.737208 -2.667573 -7.5037622 1.9589741 2.2380793 3.2314725 9.959272 29.228073 -21.62961 1.1659997 -17.479313 -3.3914728 15.129549 -4.8639746 -4.0120287 5.3843017 18.571419 21.52685 26.294619 3.5290477 -32.48207 -1.1257564 13.679622 -32.11837 33.112556 23.540997 -2.5251124 24.121382 22.705633 -4.7717276 -20.698807 22.47368 31.962292 -2.2330804 11.841054 2.8275652 37.52314 14.1086645 -8.077763 -4.1384735 5.03419 20.636122 36.277107 -34.62375 -11.41523 34.377712 -29.5439 5.4955373 19.01259 0.00880225 -28.30361 6.8848176 -12.318726 9.278576 25.12754 29.140574 34.848827 -11.397021 -20.8677 2.7585585 -27.382084 -15.766392 14.339683 -8.8962965 35.11553 18.914358 -18.590271 3.7035177 9.371614 19.349617 10.621379 -6.0809126 -1.0897026 -7.322455 35.86903 14.135335 -13.957207 -16.420744 2.3511949 -1.5505028 -10.750746 -0.06252283 21.767204 6.122189 -3.1326652 -4.167944 8.298054 6.6292467 17.196012 21.950117 0.12028216 -5.942485 -5.298467 9.239215 2.562617 2.4975154 1.8046092 -1.1567739 -13.599969 -10.784603 15.316191 18.041027 4.413875 -4.373268 2.9548845 -2.6915417 11.935993 13.710243 1.8219664 3.1295125 4.8071003 -3.723381 0.9576043 11.577509 -13.185182 7.3507357 19.641422 -5.26353 -7.141087 -4.34131 -11.494944 12.173714 -32.18237 -8.767687 -10.492923 2.2320125 -4.3699064 5.796544 -0.82326955 14.146532 -12.095265 -8.075751 -0.09699011 2.0674644 26.33792 -2.8331704 -6.855169 -3.6151676 4.7182918 -2.9562051 2.062005 -7.0202107 15.229311 1.3803436 3.531625 -11.980084 -7.430949 5.252805 18.63222 6.6147037 3.8086627 3.567304 -2.1205518 5.527393 8.484163 -27.440899 -11.032575 -5.0684104 -2.471569 -13.5248785 -4.9020953 -6.2461605 11.145216 -4.2338705 9.401771 -3.740361 15.674816 -9.275179 -4.161151 1.9249865 12.319613 -0.89330333 22.554035 14.9341755 -7.532254 -17.222647 6.551068 -1.9831368 -2.4125922 -8.433408 -10.592371 -1.2197969 19.971088 -6.9135246 0.9654815 -5.9991493 14.380487 -0.27084544 20.771618 -2.4701796 19.906044 -6.2480855 4.507409 -23.994055 2.9027588 7.1762476 10.930128 11.174231	2-hydroxybehenoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybehenic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a 2-hydroxybehenoyl-CoA(4-).
184458	-4.7498245 3.195365 -0.15226558 -1.7604961 0.44823626 -9.534117 -7.6412487 -1.799336 -0.47830266 3.8642828 9.613286 -10.589096 -0.16433322 15.121431 8.166678 2.572499 5.907576 0.18879923 -14.829841 8.585729 -3.3618534 -5.452488 -0.63692594 -8.049716 -2.0625515 1.497597 -2.0356383 13.459982 -1.538503 -1.2909218 5.2078314 -3.655126 5.022397 5.9365325 3.2686996 3.0828457 -1.1374712 3.9874625 -1.0752894 -3.059338 -3.8726218 3.3721774 -0.88043433 -6.659139 3.4491618 -9.48032 8.193345 -5.278599 3.162301 9.785127 6.403342 -4.5768466 5.559975 3.5519462 1.3679862 1.8722141 -5.9330783 -1.0149096 -4.990611 -3.017369 -5.0179567 -4.4064474 -4.5314736 7.323823 2.1283696 -7.3878407 2.545887 0.86550176 1.6470041 1.3672525 0.9915979 0.5067903 -1.1039814 2.7847745 -0.6936714 -4.4404187 -10.304777 13.388391 7.8882155 6.247733 -0.5013993 -5.708662 -0.9017622 -0.6665924 1.8711727 -2.1066928 -1.1430548 -5.1621323 14.240863 -4.867865 -1.8255816 -4.845073 1.8930533 -1.2123764 1.638432 2.7068875 2.1377504 1.4061649 -2.3304949 -2.318392 2.2537732 -8.435662 -9.830812 -3.645075 7.094364 4.788306 -0.0565832 -8.437267 3.6431134 3.4558327 -5.22012 -2.2313483 -4.884831 -1.7375865 11.959313 -5.145125 1.0202645 -0.014786445 3.2789378 4.950835 6.7534304 1.9705787 -6.139847 -1.009428 10.44951 -13.821947 8.816107 7.446063 -7.2625546 4.0764084 2.4194179 1.1866783 -10.744839 3.2141738 11.783176 6.9137173 1.4070901 -1.8021269 7.291504 8.849646 -5.950027 -1.4864968 -1.5330973 4.285535 11.454517 -9.532957 -2.1677551 3.2574704 -8.905354 4.0680623 8.293812 -1.9353908 -15.794148 3.024233 -2.921802 6.0557327 10.1438465 2.0119438 5.622957 -8.5292845 -9.678764 -0.21342093 -3.4625351 -3.8109066 9.758394 -3.9695837 13.807858 7.8047967 -4.8714952 -3.9775424 2.4388397 4.0643215 6.84709 -3.1946445 2.2990901 -2.885302 5.4185476 5.891474 -7.2378974 1.4342856 2.548591 -0.35278553 -9.486587 -4.290317 6.591815 -4.04116 -3.1311858 1.0761263 1.2103523 2.658578 3.2666276 -2.0221071 2.438306 0.55017793 -5.6739774 2.3774724 3.240497 -3.0728364 1.6384435 -0.5500689 3.54831 -5.111336 4.9738803 6.240053 2.6268616 -1.1957879 -2.7956038 -1.0203643 2.936608 4.5118766 -2.386969 3.1218169 -0.4836324 -4.8757014 2.668659 2.2727265 -0.5014679 4.8837705 0.6583981 -4.647705 6.1189437 -9.5228615 -6.482398 2.3278308 -7.5583906 -4.362729 5.4168878 -1.5311017 -1.1611048 -4.569211 4.621183 8.900277 0.5057435 -1.9328918 -2.85468 1.3534187 -1.635644 2.0155737 -3.1887176 -2.1170707 -0.07225457 -5.3428383 -3.3667414 -0.39034426 3.6238372 -1.0525236 2.4350045 -0.7666865 -2.2142506 1.4303329 1.1487343 6.7700534 3.9157705 1.5013708 -3.1036618 -0.5752797 1.9440286 -9.703463 -1.5762373 -3.6056027 -3.4882271 -7.2691264 -4.420614 3.1302793 -6.905085 -1.028518 -2.178238 1.4791301 1.0567701 4.9672885 1.921433 -5.0992937 0.27489322 7.98721 12.854338 -1.6624663 5.221172 4.173719 3.2829652 0.6489936 -11.357765 -7.224469 -9.302601 7.038206 9.407131 -7.524983 3.3738477 -1.8320601 9.436905 0.07645434 0.6097462 -0.46351433 12.216204 -3.5746891 3.852601 -7.5492673 0.46191508 -4.2515063 2.9831283 7.7313147	(+)-5'-methoxylariciresinol is a lignan that is (+)-lariciresinol substituted by a methoxy group at position 5'. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a dimethoxybenzene and a member of phenols. It derives from a (+)-lariciresinol.
6364608	1.8671491 1.0436555 2.2683213 -2.7904968 -3.450044 -4.2462554 -0.65941846 1.1088196 -1.5756117 2.0044806 5.4932647 -1.1563371 1.6824777 -1.2305598 0.14462082 -2.7199502 0.49997047 0.1764562 -3.0182161 1.7321494 -2.698877 -3.4703884 -1.1407721 -3.3789132 -2.453517 1.1101508 2.601142 4.060825 -1.3160056 -3.3190153 -2.4749649 -3.0809257 0.31403968 2.0439858 3.897018 1.4681458 0.98228717 1.4146883 0.95967454 4.292221 -1.1890191 -1.009999 -0.06494508 -0.5103971 -0.336712 2.454915 0.27739263 -0.99157333 -2.3855052 -0.88384867 4.6577153 0.15934251 0.7591621 2.5252032 1.4505126 0.7974407 -0.3044306 0.49860126 -0.96653116 -0.008974537 1.5303037 0.43477377 -0.57573974 0.020051688 -0.94458115 1.1858196 1.7966908 0.87706625 2.2929442 -2.6427102 2.8864045 1.3580856 -4.076372 -1.589458 -3.25685 -1.684356 -3.8883395 0.18869121 0.98704493 1.5207419 -1.8305883 -3.5774639 -2.0440602 0.90189713 0.76066667 -1.2883323 -4.016249 1.9636178 -0.1809093 1.1884322 -0.09353698 0.18701243 -0.4975323 1.6141821 -1.6954815 0.90984935 1.5534269 -1.4517176 -1.7712269 -0.48201764 2.3015723 -2.0496333 -1.645208 -1.55182 -1.9168338 -0.124521405 -0.88766986 -1.6815835 1.0713435 1.2323972 -0.9942291 -0.26246548 -2.3011556 -1.5589085 2.557016 0.18766698 -0.8407606 0.2571076 1.1863617 1.6259224 3.974886 -3.040378 0.862432 -1.9428922 0.586116 -2.7123728 2.8712194 2.7425497 -0.95458686 0.4178449 -0.022421136 -1.6697454 -3.2788365 0.941955 1.4034305 0.86312324 1.7916353 -2.0534716 3.985797 1.1291076 0.91745305 -0.014077932 0.22496508 2.2903984 2.9033232 -3.8303425 -1.2457434 2.3408778 2.034813 -1.0568571 -1.1479169 0.3902077 -2.2346783 -1.5849463 1.3274993 -0.45132458 1.3531694 0.05172038 1.6484898 -0.58325344 -3.2482467 2.1112015 0.9130757 -1.6170185 1.4514152 -3.3941536 2.3483543 3.0949788 -2.5743039 0.7269578 0.092243806 2.7708755 -0.11318638 1.1091946 0.43108144 -0.15769833 1.8689501 1.9470651 1.1920339 -1.7130308 2.3917933 -1.3307005 -3.4144278 0.38082644 -0.9646824 -1.4261823 -3.3061602 1.4404202 -0.024565175 1.0129249 2.8948948 3.605568 1.4281322 0.79360545 -1.9491031 1.9760439 4.265976 -0.6700516 0.38075605 -0.44898817 -2.2101676 0.12743163 1.4792528 3.3113515 -1.5612928 -1.7296877 2.1960762 -0.11667484 2.1728082 0.5766859 -1.982196 0.63261265 0.9068376 -0.48405862 3.5407214 -1.6392295 -1.8165038 -2.4644103 0.7271229 1.4836805 1.6354704 1.4980154 -3.0595226 2.2063913 -2.4035964 0.40066338 0.548617 0.46984413 -0.53236055 0.34259507 0.2806956 2.0969725 -1.3446558 0.18364221 0.285936 -2.1701694 1.023157 -2.5292845 -1.7447364 -0.81579125 1.7957742 -1.0889359 -2.4596505 -1.1579263 1.8589541 0.17897417 -0.21916515 2.3220189 -1.6214857 0.79527056 2.2372463 1.9092779 -0.6146332 1.3397906 -0.88375723 -0.72400093 2.189538 -1.8320847 1.2086864 -1.8685005 1.4100804 -1.6748418 0.48317719 -0.65666866 -1.5283923 1.6763406 1.6629736 0.92961186 2.0974505 -1.3108495 0.37773085 0.096128605 3.849246 4.81231 0.16856451 1.5216132 2.6326303 0.42814693 -1.7765203 -0.24330118 -2.26652 1.4216788 -2.0927935 -1.2220544 1.075113 0.49350184 0.6051818 -0.98965585 0.2993421 1.3698083 4.7934318 0.5713587 0.8956622 -1.6126443 -0.9311404 -1.6006379 -1.3497031 0.42416865 4.2421923 0.6718742	Disodium maleate is an organic sodium salt that is the disodium salt of maleic acid. It has a role as an algal metabolite, a mouse metabolite and a plant metabolite. It contains a maleate(2-).
21592340	4.629205 5.142793 -2.3590426 -5.4908047 -7.9373875 -5.801351 -5.961839 0.29992098 2.2554498 11.354537 7.4979067 -11.489895 -1.5979164 15.40533 4.8344884 -1.1161267 12.7890625 -5.6997576 -11.141095 4.656113 -7.8408194 -15.051013 -9.24054 -2.1139112 -10.868137 3.5538912 0.5592017 19.201252 -1.6003225 -9.7383 0.9729699 0.5293563 -3.683763 8.3751955 13.069686 1.3364627 -2.9865732 5.2667656 -9.013827 1.9526614 -4.954199 2.43469 15.597637 -5.1395645 -5.6135836 -4.7456913 2.2177837 -0.68068576 -1.0339965 6.8245587 8.555731 -6.8264055 8.327308 1.0202729 4.5531545 8.751847 0.7915161 7.4512157 -0.612752 -2.1626627 8.110126 -11.511242 -3.2819777 16.516401 -5.0876727 -3.238975 4.881747 6.658969 1.5774748 -4.571218 -6.1085043 5.3106933 -12.500913 -1.948283 3.110664 -5.65279 -3.3369677 10.647927 4.9207807 6.958208 -3.419131 0.23273452 -0.895 9.9452095 3.4534702 -7.0902157 5.127116 -5.211774 15.124535 -4.0589523 2.1904001 -1.3525012 -2.2264426 1.993842 -1.1101828 7.595449 1.4275177 5.863106 -7.696245 -2.7646239 1.8978276 -11.623699 -8.303881 0.8151852 5.034341 5.718445 -9.244346 -8.898239 -3.3417377 9.357639 -10.703026 3.1707428 0.20348276 -1.3006961 5.265977 -5.675331 0.3893797 -2.4324963 7.4516187 11.608777 6.1776934 3.8013163 -3.8439276 -0.6899098 8.493829 -15.178854 11.688975 5.135588 -5.842963 8.39367 5.9056935 0.55543643 -11.339924 1.7276641 10.6290455 3.9686923 1.8998702 4.21793 13.305704 8.248688 -10.156059 0.6850167 -0.7481512 5.330615 4.2981935 -12.555632 -8.199758 3.8035998 -8.582527 -0.17353413 -5.6729236 -6.210511 -12.031427 5.6441803 6.7446446 -3.895201 4.568119 8.059021 8.903331 -5.142887 -5.0796194 3.5308738 -4.35947 -7.505242 -13.273472 1.4682715 9.756003 3.532381 -8.413072 -4.6108217 1.1803272 8.333624 -0.4989973 3.47861 -3.2239501 -6.2898283 0.5952186 10.348273 -4.1246376 -1.4921211 -1.7535396 6.185292 -7.475069 -1.5307668 7.561503 0.94556403 -10.132043 3.787046 4.110943 5.803977 8.836533 8.227173 3.541008 -8.352661 5.0377674 -0.8148193 9.203393 0.38601357 2.9796295 3.9525423 2.4220662 0.48290098 7.6025877 11.560459 1.6562325 3.092005 7.6308393 -2.4340055 6.1669936 6.8216434 0.8807081 0.3213557 -9.818509 -8.7383375 1.3085674 2.1613126 -0.54133546 -0.6399069 3.427178 0.35670602 4.547581 -6.130285 -5.8190846 0.920664 -4.3242235 -9.039305 -3.792346 4.449093 0.34573877 8.349094 1.8912598 3.9543374 3.662258 -7.6070876 5.516304 3.1402369 6.740432 -1.3088065 -1.8263702 -12.362125 -7.2076306 3.4431505 -4.054497 2.003012 -5.8896966 -1.031171 -2.252147 4.8165646 -4.755079 -7.4527955 2.7933235 3.1481526 -4.7440696 1.445534 0.7861218 9.130587 7.118768 -3.462812 2.2437177 2.5657244 -7.972458 1.0361444 -7.017656 1.2719388 -3.6547635 -2.6782625 4.7417765 -0.8131118 4.7993126 -4.6057076 -0.3215773 -3.3384101 -3.7754447 11.50952 8.71559 -2.065924 0.59334517 4.8583198 -0.5898266 -7.331287 -13.988949 -1.5373507 -0.5922966 2.3877683 2.2999794 -6.9818473 -13.848457 -0.021365386 11.005798 5.043253 7.784533 0.68247557 16.868782 2.147373 -7.510931 -16.847223 2.6858716 -1.847605 2.864554 7.396268	Suberosol is a tetracyclic triterpenoid that is 24-methylidenelanosta-7,9(11)-diene substituted by hydroxy groups at positions 3 and 15 (3beta,15alpha stereoisomer). Isolated from Polyalthia suberosa, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a diol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.
86289161	4.926584 9.200033 2.1611688 -6.661959 -3.0161822 -5.933179 -7.89281 0.29849684 -13.199986 9.434011 16.76955 -6.6600347 5.8301067 2.0493739 2.1470761 -4.5130754 6.297434 7.448309 -12.612703 2.868569 -0.56581336 -0.85211134 1.003084 -9.853161 -6.2169657 6.604691 2.594022 13.266294 -4.964596 -6.9781275 -0.6478239 -7.9955173 -5.148337 4.497225 16.545704 8.501499 0.3915375 10.761889 0.10404548 7.6028233 2.9224467 -12.263521 -2.395927 -1.4196355 -9.404068 4.182685 -0.02325344 1.5691012 -4.289249 4.3692784 10.917859 7.2236466 9.444258 7.7357516 3.0966387 -6.444346 -1.9972924 0.8097476 0.14845449 -4.772148 0.9866744 -10.863985 -2.1782758 13.816362 3.8886871 1.3223654 2.8097684 -0.39369428 6.0674577 -13.766389 5.8988037 -2.9798892 -4.4188066 0.53621393 -1.5740595 4.5379953 -3.2735357 9.662933 5.1730547 2.6009622 -3.7477536 0.8897462 3.403726 13.151951 2.9177825 -0.4849135 -3.0060863 -0.61601424 11.047946 -10.349843 2.498481 4.1447687 9.880631 -4.012563 -3.8904076 -1.0920404 -1.2695596 1.6027143 1.6384151 4.692868 5.0628376 0.69786525 -6.270669 -1.1702033 -10.31136 7.2528014 -0.6064388 0.65222305 6.103037 8.436979 -5.564568 1.4236808 -13.641933 -6.381457 -1.2893516 3.5774686 -9.5263815 9.0793 8.032412 10.223085 17.709282 -0.7025422 5.6651506 1.1046885 11.889873 -22.549143 10.858914 16.197924 -6.298213 13.000849 11.528678 -10.391604 -5.137317 2.3875272 9.337575 -4.985588 5.2074633 -0.89857996 13.058865 5.353221 -2.686925 -0.05758837 4.3932447 5.5704265 9.864343 -17.297895 -3.9787734 11.737256 -8.464614 -1.8138267 -1.7737958 -2.6229727 -12.349201 1.8823673 -2.9441288 1.6107624 -0.9471085 9.476284 16.153967 -3.8675628 -12.691134 7.8628674 -0.9170273 -5.831261 12.003813 1.0798967 0.9107382 12.560034 -3.8018715 6.817083 -0.56760466 7.655438 -0.7021296 5.068205 0.7498971 3.128706 12.945606 2.5939126 -6.7971206 -5.0672464 0.9095003 4.1965866 -4.539191 -0.2708063 8.782148 1.5553796 -5.2710905 -1.8452933 5.080934 8.5696 2.279819 12.402592 1.2542962 -1.7299834 2.695504 7.5522556 7.97079 4.9170504 7.2040324 3.2411497 0.12929237 2.6271844 2.6639345 -0.4215756 4.58941 -6.438012 1.2289081 -6.5975146 3.660633 -3.6029687 -5.3841724 3.5359738 9.522905 -11.376753 5.6715846 -5.4145966 2.3452833 -10.075683 6.0802965 -4.995384 -4.7158957 11.944745 -7.7954416 3.9566493 -19.282562 6.4848037 -9.525908 -3.3346019 -6.2565064 5.8235416 6.5903916 1.7855566 -0.93166107 -6.8743677 4.2446766 0.6969676 12.485379 -4.271525 -9.654177 -7.4209332 -2.6363196 -1.6782309 1.8572543 -2.9747372 -0.8713427 5.876658 -2.8931775 1.7917295 -4.9537754 15.621222 11.317417 2.5544586 -1.8936695 2.3087456 5.868329 -6.86807 12.185472 -2.3337712 -11.406399 -7.9581122 6.662417 -5.3934355 -5.039293 -5.108322 2.1184793 2.8352144 8.448583 -5.1542225 10.781114 -2.7679722 -6.9862776 -1.9601711 0.6609521 3.7627606 -3.6886246 15.3160715 0.47073233 3.3209312 9.278681 -6.279901 -8.739717 8.517689 -4.814681 2.694541 8.638243 10.656447 2.1654625 -6.6600866 7.7287455 9.1543045 5.8321824 2.5523303 5.643464 -1.2571344 5.364078 -0.44647777 2.5989013 1.4941078 0.83016247 1.4138418	(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoate is a tetracosahexaenoate that is the conjugate base of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid.
3867239	0.8741431 3.8583074 -2.045075 -0.3646959 -3.5514688 0.7713443 -0.5568595 0.7702631 -1.1524295 1.4217337 3.0267835 -5.0890784 2.6415234 3.687111 -1.0477741 -2.6666896 0.70738864 1.2054057 -4.995858 1.6602384 -3.281517 -2.4349906 -1.3547277 -1.4433584 -2.913344 -0.20629743 -1.35079 2.184347 -1.3628565 -5.162731 -0.48228896 -3.3068087 -0.62770915 5.943721 4.717234 2.2208893 -1.0088222 2.268146 -0.62354124 0.5850861 1.158494 -1.078271 -0.4358359 -4.2147884 -3.8114493 -0.3817913 0.15207031 2.1523557 -0.65942454 0.5259267 5.1234436 -1.5000926 1.377463 4.6081057 -0.15149064 -1.1119819 1.2685528 -3.2688932 -1.2382995 -1.0593649 0.6318833 -2.0995774 0.48464954 6.2949667 -0.63650566 0.84383357 1.9490981 2.5986638 -0.15543228 0.057208024 -1.746093 0.086158305 -4.9609504 -2.2415118 0.5884747 -1.3546847 -0.86493635 3.9815679 3.652693 4.099401 0.822564 -1.3603414 1.6374811 6.5085187 -0.26832232 -1.1641674 3.246285 -0.3505008 5.236612 -2.9999712 0.31783164 1.4940429 0.46061984 -1.168372 -1.8067107 5.16261 2.3185341 0.377052 0.39226595 0.002655358 -0.06096688 -1.0212394 -3.353791 -0.0016153529 0.6329546 0.40754104 2.8184593 -0.6409277 -2.8775764 5.398255 -2.2582986 -1.7210735 -4.580376 -2.0202062 1.3832262 2.077777 0.7937896 -0.7120136 3.2418334 3.5874715 3.0368452 -0.872807 -5.954409 -0.7968731 3.6026282 -5.006061 6.1280365 3.2041686 2.8597634 4.4209704 5.9967675 -3.2761657 -5.5982704 1.3480121 5.7481575 -0.17450437 3.0585897 1.4987354 5.7299757 3.6076128 -1.6059417 -0.22462842 -1.5042324 2.089926 4.0829706 -2.8169334 -3.1925347 4.074884 -1.635097 0.45269322 -0.5076132 0.4760434 -11.304216 1.2626208 -0.31581753 -3.1098464 4.5491867 3.186225 2.4367433 -3.1904829 -0.5086483 1.2156068 -5.5015593 -1.1530523 2.1394253 -2.444093 4.6108813 3.3727605 -4.749938 -0.5788736 0.14316863 3.6064305 0.9895261 -0.83169544 -0.533417 -1.6530619 4.7235813 3.4375296 -0.58681715 -0.18554567 -0.4748471 -0.009243261 -1.4694616 -0.34858656 3.3401594 -1.998171 -4.014766 5.4235663 2.7813728 1.037821 3.5312963 6.4372554 -1.0485249 -2.3106177 0.4068539 0.43867606 4.2238817 0.18173942 0.94501925 0.91540307 -0.27926248 -2.6046615 1.9752446 4.8112464 0.06687718 0.8879872 2.092462 -4.2232842 2.1464186 2.108233 0.06048692 3.543954 4.138175 -0.50630206 4.336743 0.46978772 -1.3520465 1.2350543 0.93401116 0.82710373 0.7353163 -5.6089854 -1.6399183 0.81902534 -8.761013 -1.9613366 0.16900527 -2.8400166 -0.6901227 -1.0690835 1.703927 3.0430157 1.0424297 -3.257987 2.7652876 0.23140508 3.627142 -0.3494538 0.6864009 -1.8768686 0.7356518 -2.5693321 -0.61900854 0.06301181 -0.7775757 -3.100067 2.2855184 0.46542388 -2.606165 -0.7919521 4.735576 1.0873718 0.6252823 1.5804904 1.0666358 0.6841346 2.6818252 -2.24334 -0.8676183 -2.4064302 0.7585089 -1.3368194 -5.491498 0.21514896 -0.45853916 0.52423775 1.2546067 -1.6578776 3.4288027 -0.47856098 1.2041286 -1.4825395 0.29306298 2.5386574 2.3840833 -0.98321974 2.8377345 3.0241194 1.7863436 -4.0213785 -3.112884 -2.0801232 -2.5881913 2.7044847 5.875862 -0.54354274 -2.546676 0.92182386 2.1781454 0.8244735 2.4506657 0.8741338 6.5001593 -3.4721828 1.1668694 -4.733675 1.8774017 -0.5435269 -6.0401857e-05 2.414	Thiopental(1-) is a thiolate anion resulting from the removal of a proton from one of the nitrogens of thiopental and tautomerisation. It is a conjugate base of a thiopental.
43222	-0.38455582 0.95135844 -1.250749 -3.3046193 -1.8581703 -3.4079134 0.3677752 1.5428157 -1.452062 0.6981656 1.0217743 -5.8970504 -0.2532988 0.41863358 -0.89200526 -1.1381071 -1.0451555 -1.3568531 -3.2961721 1.2603718 -3.9575968 -2.5124285 -1.5948633 -4.0022793 -1.8033061 0.4119408 0.7569266 4.015825 -2.0458865 -2.5142534 0.62444973 -1.9333364 -1.2412314 3.6893837 3.574021 2.7088394 -1.6794593 2.1656446 -1.877829 2.8693388 -0.47639245 -1.1158112 -0.5719343 -1.637917 -4.6247787 -0.74243194 0.3215357 1.2559443 0.27921847 3.7419808 2.5058813 0.41837394 0.78079295 2.041233 1.5214052 -0.89908844 1.074832 -0.022768497 -0.07319058 -1.9534485 -1.4482708 -4.6902165 2.4134407 5.352409 -1.1181037 1.8188096 2.542795 1.3411112 0.3452204 -0.12379431 0.043162167 2.7894871 -3.931448 -0.2515654 -1.7957846 -1.2004068 -2.3200378 2.3661056 0.6514479 2.7322397 -2.4300828 0.8088119 -0.99769676 3.1098025 1.4586338 -2.8580387 0.22301969 0.7674572 5.1661525 -1.0587395 -0.86114174 0.36930028 0.18517315 0.3785534 -0.48891234 2.3048136 -0.6281371 1.1212518 -1.2526654 1.2705007 1.0770285 0.25493544 -1.7694608 -0.77521837 -1.3226523 0.4561059 -2.5384426 0.6911374 -1.1500589 2.4844117 -1.7089248 -1.879663 -3.4581044 -0.32952735 -0.5611042 -1.1024274 0.85579026 2.6386156 1.3691342 3.943853 1.7767924 2.0772002 -1.49072 0.6717984 -0.50417084 -3.4338002 4.397947 4.5396385 -1.1584452 -0.29388112 5.5798635 -1.0847372 -3.5227542 1.6302911 1.7908118 -0.8224901 -0.30084753 1.9115568 6.4708624 -0.47020653 -2.8265553 0.06775896 -1.0767646 2.199975 3.18699 -6.037516 -1.9168868 1.64166 -2.1273818 0.27202436 -1.0361068 -1.9048437 -4.5250206 2.6157732 0.6753758 -1.4735698 1.6949813 2.4604487 3.105033 -0.58559424 -2.6697378 0.843823 -0.61423546 -3.6304376 -0.35762423 -1.3639166 3.4758055 2.5397959 -2.2080753 0.11204902 -0.5701433 4.065124 -0.24960662 1.569318 -1.8386204 -2.5213435 4.03181 4.18751 -5.222761 -6.2023234 2.1952481 -0.3133645 -2.1620877 1.4637973 2.8426642 1.9768202 -1.7153143 1.5200845 1.4562199 4.2310634 2.1649983 4.44487 -0.11149201 -2.2991242 0.07566835 -1.0366619 1.5907657 2.2023988 1.2066413 0.3135474 -1.8883314 0.7175602 1.0049537 3.0340753 -0.9528799 -1.5787894 2.1490405 -0.098995835 1.7520224 1.3862122 0.15836062 -1.4425093 -1.2005022 -1.6483618 0.18348198 0.4672402 -1.9383519 -0.07716489 2.57941 -0.53942776 -1.6091014 0.9417082 -2.3877826 1.3355092 -5.8344617 0.55734766 -2.0761116 2.1844707 -3.2014537 2.973259 1.3296595 2.022408 -2.8221383 -1.9474952 2.4462578 -0.4237709 2.1133013 -0.43634632 -1.0581403 -0.7199418 -2.207921 1.5368944 1.2670197 -0.032749742 1.1292311 -0.34731764 -0.8012551 -0.9149219 -2.6318212 -0.46407324 2.689178 0.53489053 -0.74645543 1.6019139 -0.73069996 -0.8077488 1.7134548 -0.719747 -0.6486969 1.3982601 0.62465614 -1.3562647 -1.1067181 0.23248485 1.2568606 2.0900114 1.6523595 -0.42423803 1.6568568 -1.4239368 -0.11599417 -2.8570728 -0.009513289 1.7240171 2.7905884 0.7192966 0.72043616 0.5862726 0.3116726 -2.0123622 -4.0075803 0.9503238 -0.20392743 1.1313796 3.4664295 0.2442929 -0.87112504 -0.18290827 2.2332172 1.2075685 4.0906 0.68173385 2.5998313 -3.4577074 -2.134917 -4.923698 -0.42983025 -0.5174275 0.8087991 1.871774	2,6-dimethylheptanoic acid is a methyl-branched chain fatty acid that is heptanoic acid substituted by a methyl group at positions 2 and 6. It has a role as a bacterial xenobiotic metabolite. It is a methyl-branched fatty acid and a medium-chain fatty acid. It is a conjugate acid of a 2,6-dimethylheptanoate.
52925130	4.978483 11.437204 2.2375998 -6.0154333 2.501582 -8.390316 -4.8253217 6.6357675 -4.9362936 6.6503053 9.85783 -7.489896 2.05498 -0.84253585 -0.8783879 -3.6693428 3.0115864 6.60618 -15.033531 2.7898285 -5.4840107 -4.695753 -2.1552804 -12.432337 -6.5795584 6.1488714 0.35675067 12.102232 -7.1324143 -7.7432413 0.6629945 -4.9771423 -3.0947173 7.129564 12.723387 6.918398 -2.7104435 14.656745 -2.4283173 4.825063 -1.6922256 -7.2047877 -3.3316338 -4.907538 -12.431696 1.8864933 -0.6186913 4.008651 -1.5441487 6.5256414 9.842656 4.30276 7.680863 6.497887 5.8516736 -8.308545 1.1359416 -0.63275117 -1.8981495 -7.2263308 -1.001278 -11.586322 4.250128 15.615736 3.885244 1.1242671 2.3837354 -2.6808577 6.6972933 -2.6699736 2.1867065 0.8592918 -8.651866 5.8872485 -2.68384 3.15094 -5.73986 9.997091 4.146344 4.440701 -7.3008895 -1.3658373 1.2203071 8.811081 1.3881148 -1.3473018 4.7161603 4.8324246 16.259706 -8.601458 0.9503597 4.786559 7.412971 -2.0721982 -2.889047 -0.6209813 3.952686 -2.0366855 7.12053 6.8848143 7.721531 5.5707097 -6.8224955 -2.2526999 -9.287703 3.6094458 1.8381999 -0.17296496 4.7455215 11.529274 -6.853867 1.565237 -12.268785 -2.389083 3.0017078 0.77150005 -6.0529814 4.8748837 7.6347995 9.696801 14.655346 2.9945195 -7.555595 0.23314074 7.1436563 -19.854948 12.49564 15.054978 -1.914656 12.211183 13.363951 -7.0091867 -6.416175 7.3595963 12.279431 -3.402412 4.6015453 3.129428 17.165133 4.5299363 -5.8618894 -0.06304423 -0.007129669 6.3662353 14.482516 -19.044437 -4.794399 16.283812 -12.984274 2.0224974 4.578291 0.9322701 -11.214415 2.6619825 -5.433995 5.7189283 8.287255 14.583365 18.859488 -3.9423194 -14.021867 3.278715 -8.468111 -7.392956 10.512328 -0.9896481 10.099889 10.327809 -7.5099945 7.57148 5.9493513 11.017191 1.0773056 0.19364385 -2.6674714 -1.0730957 18.277632 6.3336697 -10.027793 -11.486668 0.30755416 1.8950634 -6.307557 -0.12916887 9.983892 5.252773 -0.63681686 -0.5937044 5.706764 7.598079 3.775748 15.653875 -0.43536544 -1.9503529 0.24138567 4.262747 4.330921 6.3001604 3.449594 1.9710597 -7.783087 -1.4310504 5.5264854 4.8414 4.545749 -5.31523 -0.2884455 -1.441059 1.671859 2.4585063 -4.1240296 0.029188078 5.130181 -9.954451 0.14824255 -0.3344614 -4.0517898 -2.9861383 11.793444 -3.7493868 -4.8756323 7.213899 -6.036175 6.687363 -21.049417 0.93367624 -8.644892 0.5694951 -5.422429 6.131822 3.1886375 4.714706 -4.8317337 -6.155154 1.826696 0.8828856 15.191809 -1.9664894 -7.627561 -3.7361271 -0.38453904 -0.97386825 4.056234 -3.8637528 5.9822283 3.0108244 -0.54736733 -1.9036311 -2.6096175 10.853726 8.585868 0.61055875 0.13021214 1.5011902 2.6592135 -3.741496 7.8760643 -11.133157 -7.5354924 -3.9917178 4.124529 -6.653442 -1.8347197 -6.033313 8.601611 -0.68149453 4.25777 -5.208994 8.706869 -5.134693 -5.1712947 -0.9933652 2.4948642 -1.2083788 4.7911763 16.354294 -3.9237914 -7.5611463 7.94895 -2.613769 -3.73366 -0.6672408 -5.6360083 -1.5316294 11.354935 2.66837 2.8628044 -4.1226254 7.9208326 5.2812767 8.567286 0.4660021 8.788457 -2.9364216 6.1511264 -6.8464184 1.6652095 1.7025392 3.3731074 6.3415775	1-linoleoyl-sn-glycero-3-phosphoethanolamine is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as linoleoyl. It has a role as a human metabolite. It derives from a linoleic acid. It is a tautomer of a 1-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
24970412	-4.4043803 10.577049 -1.4436104 -6.644689 -0.8615836 -12.14968 -12.825995 4.5240316 -3.5354264 1.1002592 10.705891 -12.90645 -2.455001 9.609867 4.3456044 -0.32967544 1.5999223 -1.5496039 -20.335123 8.812764 -10.606121 -9.471895 -1.3119943 -10.778824 -1.9871025 3.531982 -0.3211335 8.498989 -3.738348 -11.3284 0.4077397 -5.3829083 3.6631584 10.610223 4.2867966 10.716488 0.6501426 6.464679 -0.64613277 0.34553 -6.539455 0.17467897 -1.8094409 -8.140116 -2.245226 -1.4657434 8.592301 -2.6345477 -1.8697155 11.997904 9.798605 1.5113177 7.054183 5.303168 3.8405542 2.166544 -1.6287016 -0.1791557 -6.10079 -2.527473 -1.1836727 -6.101502 4.9212093 7.3898325 -2.1276221 0.2804708 4.132586 2.367611 -4.0713644 4.2116003 4.688391 6.9091225 -4.5270886 0.18986994 -6.902726 -0.90184885 -6.8797774 8.710422 9.205798 10.528096 -0.6994 -7.1442647 1.9342841 1.8864657 1.9274516 -4.943129 2.4102893 3.4853625 14.683455 -1.6049169 -3.6313298 -10.908333 -0.32733175 2.9644902 5.1075697 5.8632693 -1.1720667 1.8052031 -8.467979 2.408528 2.7839496 -5.4316196 -9.655143 -6.079532 4.0031905 -2.3636181 -3.8732998 1.8649424 0.9638127 3.0536435 -4.763948 -7.8570127 -7.170289 -4.4579854 9.298529 -6.1218348 0.43202132 4.90313 1.9876138 10.234699 5.7579827 -1.3847928 -9.7390175 -2.7222779 8.11203 -6.0901756 10.458381 10.418977 -5.3064947 3.0639756 6.5550804 2.8420825 -12.93308 6.7550917 13.83358 2.336457 -4.789993 -4.831427 12.180378 6.3232937 -5.2239466 -3.500067 -0.4941053 5.7211943 13.750359 -14.743756 -3.9957466 5.9888744 -9.52275 1.9669487 8.486678 -3.0704894 -16.636961 4.0328827 1.134594 0.90253127 9.950472 3.7638478 4.533591 -9.349325 -3.6685092 -2.412259 -6.393361 -5.73666 9.626135 -3.5406556 17.2721 3.748657 -3.1213615 0.92645407 -0.74104553 3.436901 9.753231 -5.8735056 0.5642033 -1.4906704 11.318776 5.1497817 -7.0516906 -4.7916574 3.1321027 -2.1519 -10.164241 0.33546454 7.348418 0.44592828 -6.518624 3.9266276 1.890983 2.279617 11.94396 1.9249724 -1.4185555 -1.7669742 -3.659107 -0.95133585 4.0537424 -0.6958959 -1.4763277 -5.204498 2.803727 -5.944542 4.56453 4.216052 1.8701274 0.2898909 -2.9829168 -2.1986558 7.0340495 2.301069 0.2713011 8.046241 3.5069633 3.0864124 5.476384 5.351645 -4.6156583 4.412056 1.2917194 -4.832806 3.00421 -9.890051 -7.0856447 -0.2565212 -10.155106 0.19137254 5.2773113 -4.0438676 0.17502953 -0.66993546 2.3335707 12.121171 1.7061074 -3.2746801 0.34440225 -3.2771795 1.6050122 2.529037 -3.7601779 -1.159056 1.2912537 -6.6794305 -1.9289985 0.3845788 4.1733236 -1.4076247 3.5259845 -0.19535679 -6.432498 3.656376 6.1157207 7.5817585 6.6066704 2.7277277 -5.4551015 -3.1478703 6.568256 -4.168072 0.2871499 -6.334717 1.5487773 -3.988529 -5.786028 4.6633816 -8.348383 0.9733924 0.8080929 0.61492115 5.491297 1.749594 4.8685923 -3.8428736 -3.209372 8.330364 18.050638 -0.5653411 2.4915798 3.1314611 0.049063534 0.95992434 -8.517081 -5.8522925 -1.0056814 8.8460455 10.130425 -1.8231163 1.213114 0.33408755 9.284294 0.14394149 3.7778583 0.83064413 10.764756 -10.837117 2.3613667 -8.76148 -1.5559089 3.255691 2.9309366 6.212425	Tafamidis meglumine is an organoammonium salt obtained by combining tafamidis with one molar equivalent of 1-deoxy-1-(methylamino)-D-glucitol. Used for the amelioration of transthyretin-related hereditary amyloidosis. It has a role as a central nervous system drug. It contains a tafamidis(1-).
5282173	0.9871496 11.646862 -6.089719 -1.5807258 -6.9502077 -21.528545 -4.058171 0.07895236 8.004654 17.739103 7.6461096 -5.947586 -11.267168 23.520676 13.852564 0.15412799 17.457365 -8.714175 -39.588448 19.375319 -12.0480175 -28.404242 -18.80426 -1.3808597 -16.359867 5.922034 -3.0751944 22.190393 6.243734 -19.287495 9.324207 -3.1046364 -5.2979507 19.196016 34.83014 -3.2464063 -9.320401 22.551958 -7.991738 -5.653299 -15.003772 12.761406 9.267103 -7.2754617 0.3645946 -8.517502 1.3238994 -2.1187134 1.6396077 26.43644 15.453146 -17.224455 20.28207 -3.427381 20.413788 9.200453 -8.896438 12.070768 -12.399904 0.8087786 5.4656067 -8.466889 -2.6940641 28.410934 -12.883368 -3.0234513 7.208165 9.94688 4.1303864 -13.438868 -8.086009 4.9885187 -23.145844 7.201953 3.81755 -9.7967005 -22.081495 19.917734 6.4016457 13.545774 -20.788944 -3.0806193 0.39952233 11.781716 10.093374 -11.272343 12.912494 -7.5591044 18.743793 -11.096369 -1.5085045 6.7748885 -3.3037343 2.8402512 -9.715176 1.2248218 2.0150442 3.300833 8.834304 -12.597938 11.75215 -17.024824 -17.533806 1.8599414 17.039722 11.755688 -4.285713 -16.56301 -8.700607 11.976318 -17.742674 5.3302064 -2.0966702 -5.236157 24.392775 -13.107964 1.3660859 9.964016 14.277379 11.031164 12.343922 7.859055 -10.337493 -3.1609604 17.06252 -40.05441 32.010944 9.857253 -18.984499 16.893032 10.337336 3.317958 -30.517015 26.392597 32.189957 9.48708 12.239434 -0.0902118 18.241882 23.363953 -10.107042 -2.157219 -4.7792 3.583152 19.198454 -7.723254 -7.4191656 21.827824 -21.905445 1.3850827 6.195667 2.0327418 -22.648556 7.9007688 -1.818624 -1.1941619 24.000313 8.979046 23.369263 -14.5240555 -26.815607 3.7285519 -15.916276 -0.35963172 1.3122417 -4.8295627 37.730812 22.45859 -23.7513 -2.5485663 13.44706 21.67351 6.8747187 6.80317 -5.9646144 -6.8934636 9.887064 18.504742 -6.954562 1.025982 -12.487682 5.570838 -17.314861 -0.7401575 4.25522 -12.419547 -8.433758 -0.10887028 3.6402745 -0.8392257 9.471023 9.622589 4.8206024 8.267128 8.508486 1.5114512 8.366174 -2.558397 4.083082 13.277703 6.4516616 -5.9359436 10.670429 22.075642 11.787696 2.5853922 1.855179 1.8574272 -0.48691237 11.679944 2.605846 -3.1964521 -4.0602455 -13.584774 -3.4922776 11.39098 5.320595 2.5118065 -1.8763618 -7.2592673 -1.4350395 -9.19089 -1.2658596 10.39215 -6.6599708 -15.844644 -15.681223 2.8727193 3.5210326 5.9489446 6.272925 3.3691487 6.982746 -1.2888386 -2.0338447 6.127928 9.346515 -4.4225116 -19.077065 -15.823222 -8.243319 -1.447589 -4.894079 -0.8530403 0.79295665 -0.08360291 0.98200816 -3.811449 -7.190425 -14.495964 9.4586115 2.944807 -5.935795 16.480274 10.006511 12.089769 7.819513 -20.37291 -2.9726138 8.052041 -15.640067 -0.41019768 -9.069173 -8.640984 -5.4673023 -3.0277014 7.732172 0.31367478 15.670677 4.7021627 -0.06840984 -9.014032 -1.0253621 3.076951 18.647978 0.14057206 -2.2474456 -3.6386614 5.9125037 -0.551202 -16.52526 -8.995678 -0.241065 13.213313 5.8894067 -16.835306 -9.64743 -8.48671 19.49713 9.763553 0.28915194 -14.011344 30.054094 -3.8988664 -3.8050816 -29.122942 0.76990235 -6.598053 7.1000233 9.99965	Spiramycin II is a macrolide antibiotic produced by various Streptomyces species. It has a role as an antibacterial drug, an antimicrobial agent and a bacterial metabolite. It is an aldehyde, a disaccharide derivative, an ether, a macrolide, a tertiary amino compound and an acetate ester.
5459785	0.70521724 2.0598512 0.33483076 -3.9529128 -1.7148166 -4.442866 -0.07896227 1.9296238 -2.6242974 0.7034522 3.1876724 -4.847434 0.83263695 -0.841662 -1.5755777 -2.3111317 -1.5245423 -0.78724086 -3.115671 1.5144665 -4.9456697 -3.4355888 -1.4767667 -4.3662205 -1.9772861 0.78887266 1.8252609 2.4231424 -1.9423033 -4.4227977 -0.32974797 -3.183426 -0.4163118 3.9473557 2.7733595 2.8404202 -0.32494354 2.537523 -0.09424271 5.7076364 -2.0219736 -1.3062772 -0.24972163 -1.0482143 -4.291343 0.096216105 0.66969794 0.70349777 -0.87112737 3.153345 4.2386737 1.0606637 0.55009043 2.899881 2.835916 -0.1377513 2.5364535 0.14380908 -1.0128465 -0.6600612 -0.44383043 -3.1200943 2.8296893 4.1847568 -1.9637078 2.6579597 2.7013354 0.50472504 1.0674157 -0.31797707 0.9571719 2.4710515 -4.258045 -0.49595186 -2.755331 -0.56636184 -2.62313 0.39565343 -0.34735557 2.666774 -3.6693244 -1.9690566 -1.3466061 3.244841 1.6482307 -3.354355 -0.8588327 2.7688713 3.0304704 0.5329461 -0.57553065 0.40280327 -0.9995782 1.8653088 -0.9891274 2.2722034 0.4407677 -0.44554263 -1.5859776 0.74128234 1.2823836 0.34400612 -2.7153568 -1.9040139 -1.6959312 -0.63120234 -1.929714 -0.422031 -1.495343 2.8298063 -2.470175 -2.7902122 -2.920748 0.12910956 0.5542654 -1.2286589 1.6041043 2.6581075 2.1646023 2.932716 2.6498368 0.19822535 -1.7079976 -0.96586955 0.9000374 -3.3680396 5.345797 5.6973033 -0.83973444 0.545708 5.2786913 0.20363966 -4.3288183 2.968538 3.1355782 0.13521975 -0.6324533 -0.17483625 7.0605803 -0.6210576 -1.3476728 -0.8136247 -0.02864924 3.1177785 4.595817 -5.342247 -0.9416104 2.2530417 -1.4722514 0.83675605 -0.22220297 -0.4648347 -4.0052238 1.2617109 0.6592912 -0.6852984 3.6263819 1.7853198 3.1986012 -0.9021993 -4.9767466 0.9099709 -1.5313429 -3.9369166 0.7215929 -4.0130773 5.0725813 2.6836627 -3.1893094 0.89030725 -0.182106 3.806504 0.3425134 1.7339032 -0.7471647 -1.8846 5.537653 5.0350075 -4.584282 -6.7623487 3.809328 -0.8373224 -3.096959 2.5655549 2.94179 1.0159868 -2.006676 1.2998953 1.7984912 3.5354803 3.6519012 4.672463 0.9997827 -1.8637872 -1.3263377 -0.24273671 1.8981818 1.6390622 0.7143979 -0.9536123 -2.7886016 -0.55456436 1.2625544 3.686111 -1.1227473 -0.9517627 2.7742593 0.96135837 2.2754235 2.5338423 -0.56820583 -1.0690514 0.10600804 -0.6914361 2.0045714 1.1037173 -3.766415 -1.2369809 2.0536463 0.15200983 -0.543591 1.3707728 -3.3380804 1.9977902 -6.0871887 0.050986618 -1.4163467 1.4865348 -3.3907208 2.1339505 0.67150664 1.972789 -3.6368167 -1.8034494 2.383719 0.42073897 3.030385 -0.50369453 -1.2741928 0.53213257 1.1550183 0.834465 -0.23817362 -0.48399195 1.6363693 -2.0614412 0.17476827 -0.15806554 -3.023533 0.5169252 3.9440084 1.9982598 -0.6469269 2.3260784 -1.4959797 -0.51581174 3.4526896 -1.6137408 0.8220789 -0.09796637 1.709534 -2.0167146 -0.8146612 -0.5518713 0.62917596 1.7858889 1.6945927 0.47057164 3.5736465 -1.7062777 -0.4843092 -1.0838226 2.2859757 3.110055 3.6860785 -0.60084707 0.8124493 0.07115333 -1.0127689 -1.3388131 -3.4949958 -0.107913196 -0.88475114 1.3671856 4.257243 0.32830018 0.5670092 -0.8004554 1.935183 -0.0635114 6.5014486 -0.10797095 3.8596358 -3.5572495 -1.6081021 -4.4007306 -1.5512502 -0.34402588 2.9304473 1.4824371	(2S)-2-[(R)-1-carboxyethylamino]pentanoate is a dicarboxylic acid monoanion that is the conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It derives from a valerate. It is a conjugate base of a (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a tautomer of a (2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate.
71339	-1.7676573 3.8395476 -3.4261897 -0.95908606 -3.7267232 -5.2147236 -3.891128 0.8201585 1.0038596 2.6919677 2.262815 -4.3919415 -1.1408944 5.6033587 0.4136114 -1.3935549 1.8727 -0.25772175 -7.6686716 6.2447457 -6.520644 -4.035344 -8.873848 -5.0672817 -4.102311 1.7295038 -0.121371746 6.619064 -1.3484819 -6.918894 0.56328523 -3.8697424 0.93211174 6.051118 7.0650268 0.88052005 0.48480082 0.77083033 -0.9181033 1.342061 -4.218901 2.2258558 4.1456375 1.8678998 -3.3145313 -1.8179996 4.6092777 -3.0047784 -2.2610319 -0.3875115 9.0645 -2.8111088 4.2346864 2.8008192 2.7374282 0.58686054 -0.28698578 -0.78450155 -3.2546778 -1.0441871 1.1488714 -4.3726897 -1.1127634 6.8497343 -4.0026784 1.388287 1.4916 2.245492 -2.2608068 1.194 -1.8493748 3.7494206 -5.406391 -4.0564895 -2.8035467 -1.5228504 -6.4201303 4.041544 3.809492 6.1840906 -2.838246 -2.0129385 2.9113905 5.840789 0.4080546 -3.227173 3.9411047 0.5541215 8.431172 -4.9415283 -4.8861837 -1.3187251 0.012089521 2.1973197 -5.3869934 3.6911082 0.15369904 0.028810238 -3.0768375 -1.0257682 2.8147511 -3.6313221 -5.258553 0.24807444 4.9258547 -1.5940633 -0.22469667 -1.9956584 -5.3594885 7.2829456 0.30918914 -2.6998334 -4.1402955 -2.478436 6.0347586 -3.4480572 2.295672 1.8164458 6.9020376 4.1560674 0.6729132 -1.9315163 -5.3781657 0.5187799 4.0444007 -6.7781987 11.613073 4.3597083 0.16980352 3.5221794 5.680267 1.2993056 -9.969042 6.1313586 10.632956 1.611607 4.1586623 0.395384 7.8280835 5.7179337 0.27154005 0.17711076 0.96190405 3.5501382 7.7002463 -3.168395 -3.6052356 8.479905 -3.0220876 -0.09980002 3.1612952 -0.4795235 -9.117524 0.35380653 0.25883552 -2.6322503 6.158515 2.2708025 3.08751 -5.6285806 -6.4263053 0.72481596 -8.18049 -0.4179361 -1.5221162 -8.818484 14.813851 4.8064594 -5.853975 -1.0564593 -1.5295813 -0.96257883 7.37879 0.9888852 0.33684468 -3.2624667 2.497794 6.4648743 -0.41550553 1.9809422 1.347421 0.86774814 -3.163535 -2.848134 2.3978674 -5.2077203 -4.5528936 3.864094 0.023732364 1.0970142 9.435008 2.2556815 1.2657217 -1.788181 -0.98233235 0.99436456 1.3145546 -0.7567992 2.5412555 0.97628254 2.3508687 -5.125098 1.8464063 5.8239236 0.44907528 2.4509335 3.914782 -4.685058 3.4145048 2.638778 4.8595552 0.16677386 2.8919528 4.464997 3.2978892 4.878488 -2.427173 0.6787815 -1.4645157 0.0369872 4.7469563 -8.183961 -2.5572531 -1.1227893 -9.152453 -3.3446016 0.092483416 -2.8573284 -2.1740758 -0.24956316 1.898035 4.3215623 1.0459638 -0.7909968 1.4095097 -0.14496279 0.8070383 0.3143377 -0.041269973 -0.9498344 -0.5106368 -6.9095078 -4.7693334 -0.17635952 0.9918898 -2.6268258 4.2907295 1.1198986 -4.861512 -3.943937 8.037902 5.0954742 3.1139276 2.057941 -1.2254473 3.1102827 3.8660014 -6.20228 -0.95071197 -2.426608 -2.5843372 -1.1117239 -7.017983 -1.3234776 -5.4072366 -1.2774912 0.82973933 1.8559853 5.368088 2.2938964 0.2606981 -1.087556 1.7270528 6.28418 7.6176047 -4.1108527 3.0017812 -1.0868741 -5.294715 -4.2093315 -3.940131 -2.5085547 -3.6062763 4.2900085 4.6600347 -4.326311 -3.8927383 0.78521276 2.2803411 1.1145948 4.473726 -1.4247477 7.5120792 -3.7663763 1.132146 -7.7772665 0.7170466 -0.30161977 1.1186707 3.0902853	Biapenem is a carbapenem antibiotic in which the azetidine and pyrroline rings carry 1-hydroxymethyl and pyrazolo[1,2-a][1,2,4]triazolium-6-ylthio substituents respectively. It has a role as an antibacterial drug. It is a member of carbapenems, a pyrazolotriazole and an organic sulfide.
25245621	4.106978 6.3684916 0.21992435 -6.0160093 -2.034956 -5.8492293 -1.3477666 6.726303 -0.16918245 7.2870903 9.1691265 -4.1382265 2.9476292 3.6980228 3.0305672 -7.105145 2.535175 0.63219845 -11.14825 -2.3077197 -3.216037 -6.9571633 -6.3055096 -6.6135745 -6.5234637 -0.676839 1.1956921 12.371701 -5.0809035 -5.690059 -2.8104832 -0.8007133 1.4270909 2.1766706 9.888642 4.460658 1.39767 5.6152973 -0.7145962 -0.755692 0.7997637 -0.8834542 -1.0795531 -8.08805 -7.3251953 3.9987254 3.0473497 -0.3120252 -1.9998128 0.80651116 10.833534 -4.713811 8.144178 7.4882064 7.693185 -3.7795317 -2.6676803 -3.8107471 -5.202394 -6.454042 5.381184 -5.050871 1.8347161 8.830259 -2.068588 3.593468 3.6704266 -3.5240905 7.880245 -1.1631612 3.9269497 4.901351 -11.539498 2.3886483 -2.1439452 0.9697844 -8.992363 2.3767908 3.3531477 -3.7509193 -4.6084433 -2.7618895 -3.5178463 0.5992211 0.21532464 -0.11483323 4.911627 0.44455153 6.449929 -1.1466726 -1.8682183 2.2705493 7.1438184 -0.032910913 -3.708308 1.2633561 9.262327 -1.075711 5.7106013 -1.1077888 6.024088 1.4720132 -6.620992 -3.6766064 -6.217631 1.2153836 -0.500525 -3.4444156 6.5650043 6.5718904 -6.327227 -0.304694 -8.050706 -0.76898605 2.6305792 -0.6369345 -3.712648 -0.26233485 5.9281325 7.7597294 10.155799 0.49278045 -0.42712864 3.6283808 2.5870662 -14.123527 9.906059 9.6378355 -0.10591642 9.075376 4.9949613 -0.4977466 -9.58343 6.1758137 9.255722 -0.59281325 4.2187696 2.578613 15.813234 7.6643133 -3.7322001 -0.8403547 -3.0411975 6.782308 7.9512334 -18.43201 0.027973294 7.7161508 -11.191138 2.2349706 -1.4674308 1.5949814 -14.255765 2.074266 4.2382874 0.40092126 6.4363484 12.284279 12.673536 -4.688511 -10.450762 4.4143524 -5.697742 -7.0188494 3.0660567 -3.4457488 3.6086936 7.038129 -9.747906 1.734316 6.1327705 11.135704 0.6048354 0.6943144 -5.587173 -4.4658756 12.3627615 7.940302 1.292177 -4.719354 -1.562711 1.5473325 -7.0269537 -2.1712089 4.7294517 1.2849083 -2.0004044 -0.116567306 1.0105373 0.7470536 1.1023321 12.868597 4.2407193 -2.3296006 -1.9629138 0.89413625 7.028498 -0.8434826 -2.1140735 3.1275437 -5.165742 -1.4277236 5.7715917 7.655097 1.4952945 0.7411525 1.595717 -1.8645504 4.975852 4.415504 -5.142802 1.022917 -1.1688466 -5.8838153 0.62810457 -1.7471892 2.9488325 0.74796784 10.097388 0.2951421 -2.06624 5.08025 -5.817257 4.2055416 -8.797713 0.9218865 -2.536373 1.1186213 -1.1222295 1.154239 -0.13918927 4.822384 -2.8762672 -4.690064 2.825302 -0.44145018 5.4750133 -6.5883303 -3.6855736 -6.5080557 1.2679138 3.4936717 0.79109615 -5.6964836 2.532199 2.633807 -0.30719513 1.1647894 -0.75344664 4.950688 2.3137703 -0.38074887 1.9368939 0.27018973 1.5440638 -0.7191571 2.5727904 -6.73402 -2.1334193 -1.9756633 -0.61392134 -6.7955313 -1.8873467 -1.7872632 2.7640316 3.3907468 1.6657286 2.6269631 3.8859925 -3.0350437 -3.1311388 0.4396843 6.484374 -0.3482125 4.1030674 6.6747074 0.42432195 -4.0435305 3.3493137 2.2058663 -4.2002406 3.500408 -8.758294 -2.0891473 5.75469 -3.6458735 0.34292722 -3.0629194 6.65762 4.3048186 8.664322 3.173615 4.370967 -0.096327655 1.0872574 -4.9866185 -2.4672372 5.440758 3.4276373 4.110093	2-cis,6-trans-farnesyl diphosphate(3-) is trianion of 2-cis,6-trans-farnesyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-cis,6-trans-farnesyl diphosphate.
11671631	5.6071124 8.270415 -0.6794659 -5.4519267 -8.088598 -11.374292 -3.9220595 -1.4010037 5.1556206 11.642696 9.022396 -13.863825 -5.9653516 18.106396 4.82239 -2.1811366 14.846441 -8.314963 -18.45057 9.041632 -10.889618 -16.97663 -14.340778 -3.6570363 -14.760728 4.220095 0.7062968 22.907637 -0.17432947 -9.748604 3.511516 1.4144068 -3.3931112 10.494829 21.219719 0.03646727 -4.766144 8.0611515 -6.4070163 1.1663601 -10.083917 2.4213574 13.739037 -5.1332903 -6.0908356 -3.8175118 2.0800154 1.7062737 -2.0143795 14.122665 9.908625 -6.662219 8.664106 1.5624921 8.621901 9.612906 0.34814543 11.859281 -1.8183752 -2.2983174 7.373007 -14.062212 -2.728127 17.132107 -5.5856895 -1.6029906 6.385608 6.1035914 2.973713 -7.8283825 -6.2312293 5.624593 -13.686288 -1.6955558 4.882855 -8.041436 -7.975856 17.999155 4.8104877 7.383779 -7.1611753 -3.187999 -4.429564 11.060551 6.548039 -7.540106 7.752256 -4.2530713 20.16149 -6.8218446 3.7591333 -2.7799747 -4.5180225 2.425719 -2.0674965 6.130387 2.3202171 6.470962 -6.5618362 -2.7372398 6.17936 -13.19608 -13.106701 1.3886076 7.146761 7.8456254 -9.741267 -8.143809 -3.9645495 11.931842 -12.618161 6.0832677 1.9501023 -2.348475 10.949415 -9.474052 -2.8745558 -0.8325397 10.759119 15.086018 8.248614 6.76676 -8.311138 -2.8088136 10.572913 -22.121124 17.73035 8.273828 -9.201242 11.591413 5.745291 0.7815056 -17.037703 7.4751997 17.406752 5.66752 5.7732735 4.6670966 20.057531 12.524732 -14.410308 0.67697316 1.88527 8.694795 9.539926 -14.236509 -11.700943 10.918448 -11.137344 0.36040586 -4.735051 -3.8418465 -14.366253 7.2193418 6.9845214 -1.9957103 10.2208805 11.4074135 16.648304 -6.916285 -10.97786 4.630316 -8.749122 -8.530532 -12.696094 -0.56278443 19.699545 5.491507 -8.726348 -2.6592803 2.6397831 12.061168 1.3452158 1.9587471 -5.940793 -5.7592864 3.8747895 14.172307 -6.171679 -1.9574262 -5.9398355 7.9152255 -11.100061 -0.70823586 8.566459 0.092332 -5.766413 0.6202685 4.2274566 5.0459075 11.065598 11.116286 6.7140665 -6.9397993 4.7255344 2.4081743 10.480937 0.9019921 4.159251 4.902045 3.369641 2.3939753 10.389033 15.727732 4.592362 3.870586 6.154644 -1.4624493 3.2815797 9.444371 0.83420455 -3.077144 -11.996969 -9.793443 0.3330128 4.7498465 0.13295227 -3.2441542 5.1296854 1.5096854 4.737091 -5.531868 -6.7564116 4.78875 -4.9241867 -11.937582 -7.0366435 4.524626 0.7845031 10.479844 0.6611133 2.1431746 5.2123394 -5.9784575 4.878388 3.4269423 10.472857 -1.0950103 -6.6082745 -14.294249 -9.124958 1.0990908 -4.632305 1.4058423 -4.0023875 0.92930806 -1.3712482 3.3134053 -5.5683837 -6.496242 3.7220478 3.8377528 -5.209723 3.3337183 2.8924358 12.665074 6.605453 -8.989968 -0.08892496 3.4085855 -11.251377 0.09093872 -5.0746045 1.3612425 -3.7923007 -4.438228 6.563689 0.61566484 9.5664425 -4.09654 -1.3194152 -3.4003255 -3.894939 11.8803625 14.635637 3.6788006 -1.436722 0.27107385 0.3676586 -7.0503087 -14.209385 -3.9843693 -1.1884403 1.3911284 5.667432 -10.247801 -16.767437 -3.1589067 16.918715 6.656806 8.620775 -1.2763293 21.641264 0.8355975 -5.1199527 -21.863653 0.13388836 -3.7658827 4.1843476 8.800828	Marianoside B is a triterpene glycoside that is lanost-8-ene substituted by a methylidene group at position 24 and a beta-D-glucopyranosyloxy group at position 3. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as an EC 3.4.21.1 (chymotrypsin) inhibitor and a plant metabolite. It is a beta-D-glucoside, a tetracyclic triterpenoid and a triterpenoid saponin.
5461025	-0.46774694 2.0722952 0.013106495 -1.1335312 -5.377184 -4.108712 -1.5377578 0.27513945 -2.3985932 2.8506198 5.212067 -2.9735663 0.40006983 4.638505 1.0711583 -0.6217532 4.2567067 -0.5377556 -8.897691 2.3106656 -4.1183376 -3.6121948 0.07831198 -3.5916462 -5.291669 -0.119049475 1.9814981 6.849021 -1.9552416 -2.9582686 0.7656989 -1.6947169 0.22787227 5.124895 5.0520177 4.1312456 1.1926974 0.82767475 -2.0027726 1.9887496 -0.61890566 -0.5285727 -0.92586213 -2.6899102 -1.7584745 0.20885307 2.8744268 -0.52162355 -1.2520273 3.863486 3.8182905 0.6296024 2.9510934 0.4436642 2.2896326 3.8893678 0.6207001 0.8550477 -1.2754358 -2.670657 1.5449759 -4.9249043 2.939961 5.723153 -1.0553939 -0.9466034 3.7180483 1.0398824 0.97415966 -1.2321209 0.30562356 4.783161 -3.5507236 1.9513452 -0.99814296 1.0379761 -4.068867 2.3215468 1.177424 3.4914176 -3.0141263 -0.6472844 1.2457731 2.8887122 1.4284896 -3.7088237 1.5308945 0.31279972 5.675376 -0.13610467 -0.992029 -2.5365388 1.2815872 1.4555404 0.70160544 4.1960673 0.95442253 2.181915 -0.32853293 0.9552592 2.6646538 -0.018231392 -0.91132 -3.015625 0.5059232 -1.1360613 -3.517293 3.3221807 1.5446484 2.0650558 -3.5028346 -4.1675544 -5.0050783 -2.144191 -0.13827372 -0.0019376352 -2.1668992 2.2006936 1.6952937 2.451467 1.0571274 1.7005694 -1.2795105 -0.038393065 0.22198059 -4.610694 4.0726266 4.796385 -2.4349167 2.7457006 2.7095542 0.19771661 -3.6127067 1.2919147 2.3201387 -1.898469 -0.75524694 0.6934364 4.9684973 0.64511114 -3.7091353 -0.81575274 0.06852788 3.2357259 5.295922 -7.0949464 -1.7468036 2.174657 -1.742214 0.12842637 0.21708426 -1.886909 -6.0971937 3.4399765 1.1638913 1.169107 0.4382968 2.7010548 3.8508654 -2.159099 -2.2245023 2.4554577 -0.75206614 -3.0965097 0.508648 1.2605846 5.372119 3.0473323 -1.4191898 -0.080730915 0.86517894 6.6014957 -0.0494729 -0.6785809 -1.2215036 -1.1182053 5.6931195 4.8306146 -2.6989 -3.856509 1.1779308 -1.6591417 -3.6688492 1.3504454 1.3263056 -0.31546655 -1.3312649 0.48541787 2.0839508 1.6643281 1.3468907 3.1072216 2.3736393 -2.3450973 3.346152 2.8262846 1.5297506 -1.3095846 0.8379492 0.1065429 0.016059168 1.228329 2.1696205 0.825841 1.0294508 1.0680943 -1.6160915 -0.5331121 3.032023 -0.48241505 3.627883 0.21651512 -0.3098387 0.4245013 -0.31831223 1.7839028 -0.884349 1.733753 3.0128543 0.21224298 0.38717523 -0.5301328 0.229668 1.1237423 -4.063612 -0.3705091 -1.5928211 1.7757123 -1.5734619 3.043256 1.0129251 3.1071541 -0.1214745 0.36532825 2.475184 -2.707736 0.28110078 -0.61178374 -2.4606001 -3.5806053 -0.7064991 0.8154794 2.0025036 -2.3594272 3.0992298 2.6691787 -2.0212352 -1.2233561 -2.5035014 1.5231559 1.4276597 3.1260252 2.5967436 3.8976326 -0.6245918 -1.1241138 0.67187274 -1.0972153 -0.5245297 2.6817307 0.3396095 0.22321811 -1.5751514 -1.6574166 -0.09311576 0.635396 3.1865199 0.018501941 3.5071871 -1.1560833 0.5272644 -2.6519816 -2.524473 0.17798227 4.369026 1.7319329 -1.1752853 0.8016643 1.3415053 -0.02163256 -4.161798 0.88703233 -4.056772 3.1310198 5.479754 -0.628454 -2.7663128 0.09373905 4.1121955 3.3752751 2.9195225 0.304211 5.887738 -5.5247736 -1.8981138 -4.1560044 -2.5807652 2.972188 2.2940898 0.7208032	Noviose is a deoxyhexose derivative that is 5-methylhexanal which has been substituted at position 4 by a methoxy group and at positions 2, 3, and 5 by hydroxy groups (the 2R,3S,4R stereoisomer). It derives from an aldehydo-L-lyxose.
70364	0.15382719 3.529131 -0.6196423 -3.6736307 1.1775432 -5.355056 -3.60785 2.0938394 -3.3899639 1.6320015 4.9790745 -5.3156247 2.1907046 2.8929706 0.59700394 -1.5911325 0.4284721 0.76384914 -6.9369817 3.067448 -3.4483232 -2.4407327 -0.532023 -4.595121 -0.057777226 -0.52409977 -0.46631444 3.7822921 -2.8390155 -3.1424875 0.15868372 -1.99188 0.6902504 1.7196919 1.0238599 1.6562319 0.36252472 2.2047591 1.0795538 1.5622013 -1.6775055 1.2226057 0.5973084 -3.0938694 -2.828967 -2.003346 2.3222642 -0.4887954 -1.0707742 3.5774999 4.1782002 1.287258 0.06858902 2.1802695 -0.024972156 -0.9011961 -1.105058 -3.2117658 -2.1474266 -0.23375176 -3.08047 -2.2004936 0.88193566 3.619247 -0.93697554 2.5340626 0.48799443 -0.12947774 -0.28076184 2.9223714 -0.14798746 1.2881645 -2.0757034 1.4824325 -2.0837498 -0.63930166 -2.8439724 4.016757 1.9013146 4.415352 -1.5993087 -1.5496488 0.30829823 0.9272903 0.5341679 -1.079171 1.7537991 0.66533524 5.59093 -1.8012731 -0.42873973 -1.986568 -1.0487325 1.2205617 0.27317238 0.705776 1.2343504 0.10749901 -3.1844254 0.5119703 0.6942199 -0.76949215 -2.9730375 -2.096859 0.79913706 0.015661433 0.9782 -2.620731 -0.3218457 1.5358304 -1.8405634 -3.1353486 -4.1040287 -0.58227974 2.858845 -1.4379368 3.0578773 1.010708 1.8112394 2.7514 0.91005653 -0.19945323 -4.261364 -1.0433425 4.144501 -4.391642 3.372747 5.4593334 1.6113371 0.5608523 5.307736 0.8432817 -4.397064 2.3656046 4.370409 1.8736551 -1.496112 -0.77674484 3.965281 1.3257953 -1.1646755 0.39885542 -0.5189618 2.4902449 7.492477 -6.4921722 -1.047418 2.3636458 -4.1524286 2.0497386 4.7813797 -1.7019277 -6.629846 1.6408392 -2.0216467 1.6857069 3.4424427 2.7592592 2.3534849 -3.8295965 -3.2379105 -0.19109383 -1.9226453 -3.3710933 3.2879443 -2.8705668 8.626333 3.2672355 -2.69607 -1.0861843 0.34066403 2.4497852 2.7178442 0.59147716 0.50275457 -2.4293847 6.642917 1.3833904 -5.3994784 -3.4890778 4.769334 -0.45814 -4.989288 -0.6397013 3.9319284 1.2628741 -3.703863 0.8871497 0.07508368 1.6299468 4.4532685 1.981362 0.48342466 -2.6019657 -2.5325167 -0.38172317 1.9151894 0.7975235 0.11992972 -0.9581026 -1.8517798 -5.5614333 0.7665576 1.7542048 0.6385141 -0.38996196 1.0470159 0.0058603585 4.0938787 2.7824872 -0.5695209 2.189675 1.4078395 -0.19882488 1.6345148 2.515697 -3.1414125 0.97146964 2.104486 -1.0890595 -0.07346039 -2.7577949 -4.3150105 0.3649629 -7.629238 1.2243967 0.9254104 -0.53112334 -2.110766 -0.0045371056 2.071267 5.7985716 -0.5199099 -3.4467285 -0.6652889 1.819445 0.9986075 -0.04326633 0.33601865 -1.1642612 0.84401643 -1.134515 0.37004656 -0.19374397 0.23775624 -2.7010972 0.8019378 -0.962253 -2.8004978 1.8465705 1.4980823 3.6988122 0.3610543 -0.2898805 -2.3804357 0.0044744164 2.3403544 -3.6636972 0.35109204 -2.0875306 -0.22728017 -2.2845528 -3.2366202 0.27600223 -0.867231 -0.50182444 0.16948938 1.064866 2.051983 1.5206335 -0.08293302 -1.2364546 1.1779482 4.1244364 6.223749 -2.0607634 1.3215058 2.0336242 0.94193506 -0.5260827 -4.32721 -4.4882703 -3.1285672 4.571479 4.3243737 -1.0972611 3.5200138 -0.9516254 3.3729904 0.08784285 4.008736 1.0339227 4.4059157 -1.9965519 0.78321975 -4.151631 1.4238346 -0.05786617 0.46559167 2.9699953	Ethyl L-tyrosinate is an L-tyrosyl ester that is L-tyrosine in which the hydrogen of the carboxy group has been replaced by an ethyl group. It is an ethyl ester and a L-tyrosyl ester.
71728445	1.8870902 2.3188224 1.0681374 -1.7894139 -3.6392822 -5.4598193 -0.39590913 0.35937673 3.2511728 2.5226 2.1997526 -1.283504 -2.376236 1.4490441 0.15026158 1.19334 3.4095852 -1.2234459 -6.036405 3.5739102 -1.9918994 -7.0749326 -5.0670843 -0.98314446 -2.7803786 0.8078001 1.1629871 3.464661 0.6614418 -2.2246876 1.155349 -2.9367688 1.0550538 3.6764145 5.113463 0.21584453 -0.9529312 3.1352649 -1.3203464 0.64959943 -5.577181 2.5156991 3.829507 0.30602705 -0.24753278 1.0208621 0.7340451 1.0140853 -3.3114076 3.3966665 3.6472344 -2.3744092 2.0846863 1.007698 2.2937667 3.3472466 -0.52268565 4.705988 -1.0683992 0.0685449 3.521404 -2.3883865 -0.7307929 5.326264 -2.2541237 -2.1964142 2.6840904 1.9055111 0.58522785 -3.5692008 -0.3251379 0.7446632 -4.2628636 -0.007297352 1.384886 -1.1056492 -3.0686028 3.7066948 1.0093566 1.8458655 -2.9948065 -3.70198 -0.68084794 2.0626068 1.4886947 -2.8768344 1.3679473 0.3936711 2.4089391 -0.518902 1.2050074 -0.09174745 -1.6435659 0.817558 -2.597264 1.8473897 1.9802977 -0.44048005 -2.6037178 -2.2355494 2.7695591 -1.7739995 -4.120327 -1.427332 3.7810721 1.4059986 -2.0200117 -1.7214717 -0.74072707 3.1168647 -2.3469863 0.6575457 2.4776998 0.23548241 7.4442987 -2.6584284 -1.034141 0.99595785 4.121227 1.825449 1.3335465 0.42139035 -3.57881 -1.6536143 2.687365 -4.7969666 2.466159 4.2434216 -3.3428962 2.4063435 -1.3358287 2.1019423 -6.9270105 2.7620866 6.9032397 1.7397041 2.4422736 -0.41875136 5.8957925 3.9882069 -0.011076018 -0.20021096 -0.081750125 1.7315997 2.9835198 -3.3813767 -3.2411704 4.1455293 -1.3880275 0.014761031 -0.3801431 2.5280616 -2.875074 -0.23971444 1.4757774 2.4394965 5.6335473 2.2483375 3.5304651 -1.7459439 -5.4017344 -1.2239759 -2.5857663 -0.4421761 -1.5018688 -2.6129384 8.171451 2.3063693 -4.8370547 -1.4810009 1.5348034 3.0909603 2.7754846 -1.33179 -1.2108003 0.38924643 3.9223797 3.8084319 -0.52335525 0.54727054 -2.1370347 -0.34527123 -5.242376 2.0939336 0.86255085 -0.024966083 -0.051777273 -1.2320976 0.7759846 -0.124040216 4.083654 2.582687 1.3734144 -0.3577774 -0.29031923 3.0189734 3.1912084 0.7424903 1.2729689 0.014094189 -0.57060856 1.7814595 1.9378453 4.527076 2.0804663 -0.06813271 2.3711736 -0.37434605 1.3913532 3.2311969 1.9175187 -1.1646193 -2.9645824 -1.6196929 1.5037603 1.5172285 -0.52014095 -1.9705243 0.6503078 0.31907964 0.94537205 -0.95529604 -2.1177447 2.763431 -2.345447 -2.7874546 -1.9711035 2.123029 0.054987904 0.5709705 0.8916044 0.8103994 0.10745754 1.152748 -0.042793877 0.28538656 2.1211982 0.19695142 -3.4302669 -3.7787995 0.2215192 -0.4343272 -2.6934023 1.4278135 1.941311 -1.5309231 -0.6224718 1.1251055 -1.929461 -1.6828405 3.4160302 0.4226246 -2.0516322 2.9026587 0.5723741 2.407542 1.4777701 -3.1006584 -0.16033596 0.67186296 -3.3829432 -1.8971854 -0.15646191 0.61240834 -0.593998 -1.8785492 2.094691 -0.06670214 3.7996294 -1.0151418 0.929658 1.0237646 -0.3998376 2.2815611 4.570453 1.959264 0.88792473 -0.7240147 -1.6780473 0.7776383 -1.3578763 -1.5639796 -0.06455411 0.43631628 1.2313683 -3.9656365 -3.1575103 -1.5171404 3.2316668 1.0735935 3.5538983 -4.073812 7.3362064 -0.6222177 -1.5251695 -6.6187177 -0.18673003 -2.1741586 3.6314766 2.9435883	3-deoxy-L-threo-hex-2-ulopyranosonate is a carbohydrate acid anion that is the conjugate base of 3-deoxy-L-threo-hex-2-ulopyranosonic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-deoxy-L-threo-hex-2-ulopyranosonic acid.
134542	-6.5228243 8.6303425 -12.687911 -2.4283838 3.5655494 -20.267157 -17.994658 4.882898 -10.323032 11.019278 14.92379 -20.53181 -0.4465855 17.901642 14.582441 -2.6487203 7.9853945 -1.8776351 -27.981636 10.366424 -13.258683 -3.4424636 3.6436956 -11.4447 4.828277 -5.2104197 -3.7374043 13.608262 -11.64472 -11.163518 -8.94639 1.492392 6.2022448 8.695203 -5.2382555 11.383032 -0.8977199 6.6575603 2.5400412 -0.5165834 -5.882976 6.4434276 0.20075753 -3.613673 -4.2808843 -4.187201 20.927286 -12.748061 -6.195619 10.975948 11.328976 4.630477 8.959417 8.197352 -3.0829692 1.5706842 -17.452312 -7.2659235 -12.136231 -3.4477127 5.220341 -0.66090477 -1.8566303 -1.2743952 -7.661126 6.406993 -0.14592627 5.483584 -5.6979656 9.242054 6.4803348 -1.411027 -4.544682 3.160054 -5.440248 -7.877591 -11.830963 14.324423 21.398512 23.162838 7.7706914 -13.708579 -2.9771776 5.401492 -6.9111805 -2.1885562 -0.5002487 -1.3054144 16.621702 -3.32427 -0.8484418 -16.13998 -8.364809 2.7822053 4.705594 4.0467286 7.9496984 -7.4460526 -14.572901 4.3283024 -12.010288 -4.729153 -16.147095 -2.1876278 13.783348 -1.5857314 1.4189379 -11.054722 6.317274 1.465899 -19.101154 -2.0241287 -8.770122 -7.2440033 16.429277 -7.0288224 10.43756 2.6091359 -1.3262271 18.37007 6.3887687 -6.0255604 -13.733997 -9.647956 21.606623 -6.876911 9.710081 13.054932 0.37432888 6.8517437 11.029993 0.3424624 -11.386156 5.129073 9.06735 1.0266346 -5.204156 -20.126097 0.31840998 11.326633 -10.874376 -3.7812958 0.5196637 4.8280263 27.417912 -7.571556 -8.376966 4.8252606 -15.346007 0.69539577 25.656834 -17.057896 -19.117525 -0.9473349 -5.1326175 2.3907576 8.766218 -0.109729536 1.156784 -12.291359 0.11200845 -2.2095191 -12.218017 -0.8635569 16.969898 -6.668738 22.322212 6.055238 -7.306502 -12.65352 2.624868 -1.0184635 16.94618 -2.4357615 7.5502534 -1.7991177 15.561863 1.1134567 -13.534144 -2.035098 15.1087885 3.5364356 -10.60161 -7.6180215 9.001937 4.5920057 -15.19182 6.880003 -1.638771 -1.0165308 22.020926 -2.6788003 3.8618612 -1.0116105 -16.174368 -5.5552597 9.469773 0.40966058 -4.608965 -8.694328 -0.27037087 -30.965027 7.1826835 5.6607213 5.927177 7.4098597 0.88023525 -3.9301102 20.506819 8.869202 -10.592817 22.666267 3.584641 8.287793 11.552761 6.1297116 -3.4446344 8.506726 -5.5966473 -11.245934 -1.0135744 -24.733053 -12.459328 -7.314622 -14.183601 -0.67266643 19.242126 -6.682034 7.631908 -8.208921 6.4618134 24.541008 4.117606 -1.2588886 -9.205496 3.472211 -5.9152694 -0.55942005 0.92639315 -3.9260724 3.3875136 -17.275808 -6.163104 4.1001053 -5.5806794 -5.5116014 15.444424 -4.868867 -6.2650323 8.965743 -0.11465934 14.650915 11.683389 -0.97779083 -13.991314 1.9492805 6.474041 -11.002436 4.319418 -13.711976 2.2947779 -9.469927 -10.578424 10.264525 -16.886395 -4.26002 -6.2064247 7.2398653 -0.93385106 14.503929 4.889514 -5.166445 0.24144116 26.059982 24.7355 -11.849104 9.130531 12.573513 7.210022 -2.1161485 -18.439137 -22.694788 -9.789268 16.534933 16.36703 -13.756496 18.69079 -1.9651077 11.616502 0.47942573 5.0448604 -2.4710069 17.118904 -6.3465466 4.6934414 -6.7050624 3.258304 5.6899147 6.6650352 7.7793713	Congo corinth (acid form) is an aminonaphthalenesulfonic acid that is 3,3'-[[1,1'-biphenyl]-4,4'-diylbis(diazene-2,1-diyl)]di(naphthalene-1-sulfonic acid) in which the two hydrogens at the 4-positions on the naphthalene rings are placed by amino and hydroxy groups. The disodium salt is the histological dye 'Congo corinth'. It has a role as a fluorochrome and a histological dye. It is an aminonaphthalenesulfonic acid, a member of azobenzenes, a bis(azo) compound, a member of naphthols and a ring assembly. It is a conjugate acid of a Congo corinth(2-).
6992293	-0.13936254 1.5664749 2.711245 -4.1937194 1.0640893 -4.9110827 -0.98628235 1.9178872 -2.1844337 2.3259306 3.012498 -3.2201173 0.47363776 -1.7574021 -0.535183 -2.4352143 -1.2598344 -1.1799436 -3.0463204 1.8232404 -5.498898 -4.0375133 -3.9547684 -5.436142 -1.1755139 4.039929 2.4804063 3.1687803 -2.3206127 -4.8157063 -1.5392866 -4.427541 -0.42284107 4.2664356 3.2305427 1.9082689 -2.7726927 4.207106 1.1470633 5.6731277 -1.1684252 -3.6267629 0.15105632 1.6332387 -4.3942995 0.4567837 1.0168713 1.1431856 -1.9480064 3.4314845 4.56361 -0.16903868 2.7519202 3.1864965 4.2711334 -1.5268304 2.8835216 0.5535188 -1.1252332 -0.7188471 -0.4244213 -2.233696 2.7864137 3.2370842 -2.4029074 1.7226732 0.96937126 0.74598885 -0.24412376 -0.2105065 0.6466969 2.4105263 -3.8258028 -0.39259946 -2.9327898 -0.55342656 -3.0746138 -1.813523 -0.8836856 1.8140334 -4.5725546 -2.2686155 -1.8646554 2.9704704 2.2946684 -2.3329844 -0.33282366 3.2718153 0.9385374 1.7033081 -0.5276458 2.5705695 -0.111227885 2.6651525 -2.0246127 -0.07773161 0.111635804 -1.0678946 -0.99427265 0.6878253 0.8893065 2.6066616 -1.3861265 -1.2901349 -1.3386403 -1.5357713 -0.3904947 -0.7197078 -0.05794567 4.336574 -3.348205 -2.230542 -3.3445625 1.537095 0.95599717 -1.7612783 1.2329731 0.7412947 2.7488086 2.3574789 3.101584 0.2355904 -2.1640615 -1.5031375 1.8078535 -4.1267533 6.023027 4.572906 -0.36498842 1.4798752 4.8410435 0.40708607 -2.6050038 4.469845 1.2903109 -0.031317487 -0.44740027 -0.3569287 7.067769 0.25159895 -0.38778967 -1.2609082 1.8142873 5.3127427 5.3472733 -3.4905007 0.5530875 3.7255003 -2.8024116 0.81813717 0.2507548 1.1918148 -2.953241 -0.2737197 -0.37870896 -0.77085793 2.9234567 2.0049174 4.515892 -1.4707116 -6.8405523 1.4129729 -1.8696976 -4.396853 1.5044804 -4.208152 3.5609562 3.4423156 -4.7704396 2.2952757 -0.6014931 2.8734908 -0.13413024 0.67433524 0.97397774 -2.5536644 6.047472 4.624763 -3.8009994 -7.3051505 4.3903294 -0.25648764 -1.5550582 1.9670553 2.4765005 0.84443796 -2.930905 -0.18184297 2.5008407 4.028311 4.7520714 5.276022 -0.16060281 -1.9799659 -3.7579694 1.0945528 0.07203597 2.0551865 2.359859 -1.0786415 -4.307344 -1.9683859 1.5764254 3.830584 -2.248028 -1.6874533 2.647503 1.9657279 2.062733 2.3337622 -1.6651859 -0.50854486 0.35955107 -1.2927315 2.133094 1.7893301 -5.2446527 -0.83335733 1.9571289 0.44573304 0.26976895 2.850643 -2.4378846 1.9569025 -6.430766 -0.14765944 -0.60870636 0.4771989 -3.946511 2.238164 0.011256408 1.5194616 -4.621071 -1.9016532 1.9502399 0.80671245 3.7624178 -0.4507026 0.28697288 2.2692308 3.6384828 1.3186903 0.38622922 -1.892678 1.5302508 -2.671465 0.80796957 -0.06674102 -3.383718 1.6307762 4.237467 1.1626585 -0.2567917 2.0156672 -0.84135425 -0.7468432 4.647454 -4.6030984 0.9330729 -1.2226617 2.6781144 -2.592443 -1.6639094 -1.9454471 1.6169283 1.357716 2.4890134 1.5499583 6.0140057 -1.1830342 -1.4248464 0.36190626 4.206543 4.3563466 4.6013794 -1.4346688 0.783299 -0.9674172 -1.8481495 -2.226255 -2.0155168 -0.93985224 -2.3706946 0.5171405 4.5574045 0.5167079 0.4661854 0.6113078 2.5143049 -0.099560335 8.045699 0.502411 2.666744 -2.4981558 -0.55058056 -4.087675 -0.21896592 0.035885245 3.86078 0.29860014	Gly-Met zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Met. It is a tautomer of a Gly-Met.
52931115	4.4782104 8.379402 4.361881 -15.315645 3.6671588 -9.558741 -5.831956 10.57733 -11.914974 6.300196 11.658623 -15.324054 1.9425422 -6.361534 -2.9796934 -7.4366045 -3.1040404 10.481693 -18.127922 -1.1586417 -10.920406 -7.4970946 0.20477045 -24.753351 -4.6642866 15.395278 2.3599539 14.852248 -10.918451 -9.897262 3.430035 -10.225484 -2.0237484 10.945523 13.403518 11.700756 -10.048075 25.845356 -4.926186 13.823589 -3.9317896 -18.733889 -1.1074151 -3.2627988 -18.377161 -0.44994706 -5.5279427 7.099605 -1.9377397 13.365563 13.104344 8.011767 11.495061 10.176518 8.914031 -13.85084 3.7146819 -0.8847634 1.6749964 -6.8656096 -3.491305 -20.680494 3.5373287 23.330898 11.829332 1.0262709 -0.92526233 -2.5312853 5.064154 -4.837005 -0.8685237 -3.8979976 -8.294906 10.714568 -4.56955 1.4604647 -2.0194442 10.63283 2.1335797 2.5648348 -14.080168 -3.2522755 1.635104 14.31769 4.5089197 -1.1755553 6.291019 5.3262424 23.342434 -10.858106 5.6058364 11.968134 10.161058 -2.6929624 2.2634435 -1.1959106 1.6385019 0.87310725 8.980858 15.126477 10.587135 9.190601 -9.539095 -1.4710264 -15.177422 9.552863 2.2823343 5.3768067 7.29504 16.731209 -10.098075 10.248107 -15.220671 -4.101699 3.0675757 -2.8783143 -4.9170904 8.700625 11.651264 18.912607 22.208122 8.033467 -12.954201 -0.26695704 8.599016 -27.628735 13.39251 20.882057 1.7416053 11.5710125 21.639685 -12.583121 -7.140601 8.178522 13.027744 -6.4148498 8.4681425 4.4664187 25.495144 -1.9943367 -12.562534 2.564656 2.9563243 10.180505 21.09347 -28.75154 -10.128814 20.766325 -16.137295 2.1106117 6.066177 -0.93205094 -12.610515 6.5028276 -10.72599 6.2934413 10.271502 19.719925 27.78179 -1.5843104 -18.28247 4.50942 -10.72169 -14.451645 15.267891 3.4099774 11.252177 16.911373 -8.224843 14.030042 6.6714864 17.820156 -3.1823368 0.87065154 -5.6751485 -1.1454436 26.71903 10.99113 -24.641338 -26.053335 1.7541995 3.0267627 -9.724774 3.6834567 14.25231 9.228326 -3.5006492 0.15899625 10.84363 17.862871 5.094588 23.804897 -6.291806 -1.8812462 -0.5463524 3.4182527 1.8606173 13.120003 10.876238 2.7090154 -11.054753 -1.9932643 6.5684624 6.2531486 3.9562428 -15.28123 1.0246474 -0.03895369 0.78719854 0.35285535 -7.3755746 -1.5183659 10.730115 -17.548735 0.26945633 -0.94800204 -13.344994 -3.7235434 15.814577 -7.647571 -6.4351563 11.83713 -8.994019 9.119698 -33.72356 4.661141 -10.393283 0.43830705 -13.048116 15.673216 -0.62426656 2.8359 -10.72344 -8.293212 2.0381508 -0.35363647 20.101297 1.3532676 -9.350093 1.7518008 -1.9707586 -7.261274 7.162491 -5.5334888 7.826732 8.180765 3.8270285 -5.9705114 -8.331437 15.825129 11.802331 -1.3585023 -1.8801506 5.1437187 3.4208813 -7.864008 12.270748 -13.245925 -13.766792 -8.291014 3.5082786 -11.090424 -1.7924284 -8.206889 10.706966 -0.24273656 2.9122803 -11.852847 15.624884 -6.6556053 -10.027548 -7.933984 1.0620233 4.196898 1.493306 21.862394 -7.9972863 -6.9448967 14.395956 -8.048055 -10.347253 -0.6468253 -5.220595 -3.0616393 17.904015 8.450771 2.1727462 -0.5976007 13.215258 11.667339 15.91615 4.530758 11.835317 -1.1404142 6.3665767 -13.745662 9.998372 -0.45383602 8.384756 9.002468	N-tricosanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as tricosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d41:1). It derives from a tricosanoic acid.
118987292	3.6419737 10.426585 -0.24532947 -1.0878612 3.058485 -10.926098 -5.480338 7.0299244 6.007163 6.6488066 5.555415 -8.091526 -2.1926892 9.768242 4.032645 -0.75155604 3.292032 -0.6233073 -15.740654 6.463561 -6.54931 -5.5975204 -11.081488 -3.3203702 -8.122345 0.25921926 -2.2895167 6.3388305 0.13819355 -5.9089003 1.7955353 3.6306808 2.9861045 5.1682525 9.593374 0.31960887 1.3394533 6.0455785 2.022258 -5.0543747 -5.9146013 2.9076045 -0.91326463 -0.8856435 -5.8900795 -0.0095473975 4.0282254 -0.72449183 0.72695094 3.5346453 6.324971 -3.6534896 4.3597074 3.8830285 5.2891088 -2.1496637 -1.1747959 -1.423697 -5.2366657 -5.1556506 1.1260674 -3.7391596 2.9503658 6.8569393 -3.7973938 -2.017689 -0.31877124 1.611787 0.89201194 2.237002 -0.68381214 1.45958 -8.040518 1.6392804 -0.0067185983 1.8767103 -8.027224 7.1523104 3.5184968 3.0287583 -1.329291 -4.2310724 2.1671028 4.2552567 -2.4638422 0.35745475 7.4399986 0.8347273 6.660876 -7.250446 -2.9279404 -2.9706354 2.218138 -2.0167022 -3.2205577 0.10848717 5.265561 -2.4149117 1.1901797 -1.6400688 3.0140233 0.21009654 -7.6861043 -0.72056574 3.8028471 -0.27268982 3.0677323 -0.52867776 1.5068662 7.6356077 -5.713723 -0.14726627 -1.1616778 -3.9817648 10.248141 -3.9944782 -0.35404298 1.8121644 9.232457 5.0076814 7.228785 -1.356008 -14.775321 -0.09304512 7.19429 -7.138611 14.190082 4.896676 -2.9644482 6.4956813 2.6270697 3.165007 -10.188067 9.001644 14.823344 1.2033832 5.56135 -1.8025453 8.765674 9.30808 1.2026795 -1.2297959 2.0301046 6.0117607 10.344189 -4.6291738 -5.203259 12.469117 -11.691924 2.4054298 8.734686 0.7997041 -12.269993 -0.7604194 -3.3654869 1.6616842 9.693109 8.305021 8.479868 -5.648394 -4.205032 -1.5033392 -12.161095 -1.7194498 0.7069478 -7.5953755 16.538368 3.917194 -3.1762786 -1.755266 3.1063254 -1.1977484 9.198891 -4.351477 1.7072684 -0.88372004 6.252914 0.82115567 4.367647 4.3596954 -1.7976334 -0.9117696 -0.4385199 -3.050046 8.087376 -1.1514077 0.818809 -3.0363562 -0.42884266 -3.3424714 10.194361 1.4848033 -0.39347607 -2.4062154 -2.735325 3.5824594 -2.4775696 -3.9318101 -1.0063044 -0.8913984 1.7894962 -3.6254544 5.6983294 5.9492593 3.619191 3.4736352 0.7397684 -4.7040467 5.8596387 6.3382554 2.705317 4.4924293 0.40054452 7.377224 0.3334168 7.564979 2.7661471 5.6859264 1.2529565 -2.5543451 -1.2501422 -13.081458 -3.6648688 3.1736948 -5.7413125 -6.6799235 -0.6627134 -4.943166 2.9302175 -4.3875003 -0.7884929 4.8768573 0.38384083 0.16658336 -1.6598073 2.6971514 6.5307007 -0.79728186 -0.2662924 -3.0956652 0.45783186 -5.388147 -4.048857 0.26275378 4.1797633 -0.68952 1.3328062 -2.7962458 -0.051715907 -3.3585677 4.1871867 3.0531654 3.242941 -0.40044004 0.14339799 5.8123064 -0.3268012 -11.387877 -3.422004 -2.8892517 -4.162638 -2.4562917 -1.8078086 3.587986 -0.31195462 -2.9116855 1.0198026 0.6091289 0.6474072 1.3655881 0.6475963 4.457055 4.923565 -2.4149225 12.30879 1.1267854 2.3861969 -6.5525427 -1.5411106 1.16946 2.9873044 -5.0104866 -0.69988155 0.6876751 1.8053055 -8.549562 -0.026522592 -4.360374 1.8196452 -4.3429728 3.106072 -2.8140538 6.639783 -3.120129 0.9883149 -6.265532 -1.2972715 3.6764114 0.58572835 2.3039105	8-aza-2'-deoxyadenosine 5'-monophosphate is a 2'-deoxyribonucleoside 5'-monophosphate that is the 8-aza analogue of 2'-deoxyadenosine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite. It is a 2'-deoxyribonucleoside 5'-monophosphate, a member of triazolopyrimidines, a N-glycosyl compound and a nucleoside monophosphate analogue. It derives from an 8-azaadenine.
31155	-0.06882035 2.3593066 -1.2883569 -0.9610183 0.33785653 -0.737298 -4.738762 0.88559604 -1.7273936 1.6610271 1.7798928 -2.1526346 1.6283333 3.6006365 0.46773648 -2.2467546 2.7005255 0.9645134 -5.7704697 1.7085136 0.39800504 0.5611712 -0.4795001 -2.9459515 0.022540845 -0.3090791 -0.6867265 3.4679286 -1.0684476 -3.130864 0.049867664 -0.13457987 0.9840076 1.7425255 1.1268473 1.1364222 1.2982615 1.9186708 -0.11433564 -1.1231904 -0.68089634 0.8653777 1.9106419 -2.4754934 -3.0150437 -1.3230492 3.2516363 -0.8870635 -0.5782065 0.35999498 3.5477602 0.14967187 0.98292106 1.9240708 -2.639762 -1.5802001 -0.39577293 -3.2145972 -2.0340714 -0.71665466 -1.4183146 -0.2523353 0.11357509 1.3933958 -0.45830303 1.5735883 -1.2331457 0.09290232 -0.9465534 2.0886903 0.05337754 2.5002632 -1.7634039 -0.67512655 -2.1099117 0.5011201 -1.6419969 1.3823146 3.1261506 3.8014197 1.3959513 -0.48035216 0.59940946 2.4667685 -2.6949852 -1.0121647 1.966685 -1.4167367 3.449661 -0.48148844 -1.1181853 -2.8653753 -0.37325373 0.40019652 0.84362614 0.65959 0.090090126 0.3282125 -2.862158 0.9342072 -0.48228285 -1.4070988 -1.9032634 -0.46334645 0.545063 1.2981043 1.6622548 -2.191328 0.7215743 1.1168125 -0.34476435 -1.5972362 -2.0899286 -2.77021 2.4776688 -1.4041649 2.7532823 1.3487539 -0.4030031 2.6280625 0.800186 -1.3101043 -1.3757429 -0.5342603 3.1378696 -3.3127367 2.277506 1.147155 1.2983531 1.604977 3.1744692 -0.7082779 -3.2488236 0.66781986 2.6524303 0.5572226 -0.99776465 -1.839236 0.7979023 2.952032 -1.1100461 0.42309922 1.0168253 1.2282008 4.562006 -3.672608 -1.8885729 1.5664779 -4.2480617 0.69506985 3.148913 -2.8560565 -4.692951 1.3942217 -0.3917948 0.23632234 0.17009431 1.2466161 -0.29987934 -2.3902915 -0.28230006 -0.67356837 -1.6296216 -0.80966145 2.1900916 -1.4311905 3.9377553 2.8132064 -0.044586807 -1.4380598 -1.6711544 -0.15543565 3.8262472 -1.7546746 2.081106 -2.7699683 3.3352442 -0.18921395 -3.7226017 -1.3996844 4.1439357 0.3579597 -0.43923956 -1.2949467 2.0789936 0.8563846 -3.9666624 1.0660726 -0.446282 0.55990946 4.093231 -0.39737666 -2.159549 -1.9218874 -2.470054 -1.4270128 -0.080199525 0.1372432 1.1024189 -0.43565232 0.92665344 -4.003121 0.99785405 0.23703496 0.5056678 -0.5581515 -0.3269883 -1.6288012 3.3066003 0.6109321 -1.0067704 4.7843103 0.96770585 0.69623613 2.453191 0.98169595 -2.0160718 3.4529018 1.3891355 -1.6323947 1.4852747 -2.5688574 -2.7907114 -1.5701475 -3.7512782 1.3442689 2.3488123 -1.4480851 0.4869785 -0.48925912 0.7617148 5.1038904 -0.289025 -0.7582072 -1.7496246 0.24216416 -1.5845568 0.34539354 0.42643058 -0.44570306 1.473783 -3.4625113 -0.7461827 -0.42405522 -0.91197354 -1.226668 1.842806 -0.4708139 -2.781253 2.648731 -0.2871641 2.9608252 3.2787967 -0.7210652 -1.3812749 -0.048547424 2.0343025 -3.1511521 0.66394705 -3.8299568 -1.0597827 -0.7389789 -3.1259882 -0.0054570735 -2.02111 -1.4182265 0.59778243 0.9013426 -0.05119291 0.8688565 1.2735279 -0.7716233 0.9529583 5.288766 4.8601227 -2.396622 1.7312957 4.2007923 -0.11178666 -1.0064962 -3.7205217 -4.716286 -4.642517 2.499781 1.365339 -0.57798207 1.7647411 -0.61464024 2.3020606 0.34559634 1.5790665 2.0954783 3.4265494 -1.4853414 0.6340156 -2.7100363 0.13190198 2.1309276 0.8858453 2.7472594	(2-methylphenyl)acetonitrile is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-methylphenyl group. It derives from an acetonitrile.
44229161	1.912391 13.935542 -3.086965 -2.3126397 -3.0649498 -9.274465 -6.624272 6.933242 2.582568 0.26018214 9.231453 -12.209421 -0.5286118 15.426943 1.7209932 -1.9110298 2.7184913 1.9489288 -16.915518 6.164523 -9.343817 -7.9947033 -3.5730186 -6.5894017 -5.642022 1.7094584 0.4306982 7.8575425 -4.9080606 -10.179148 -0.72174215 -4.614785 3.2027183 9.507314 6.3069863 9.594706 0.82777053 5.858125 -5.812481 0.37072954 -1.2051339 0.6540742 -0.44140497 -9.976528 -3.649282 3.046645 6.7270904 1.0992762 0.7658017 2.3175888 10.126398 -3.3532283 3.852276 6.256161 2.085405 -4.8339205 1.6761847 -5.0496874 -6.7514467 -2.7930188 -1.5683908 -2.329694 3.0036306 4.771609 -2.7745223 0.08810101 1.8367893 6.212435 -1.1087365 -0.49129966 4.0552664 4.7372828 -5.3386817 -3.4957433 -3.6603255 -2.186107 -7.446962 7.2692003 10.677805 9.604307 0.48731422 -8.464244 3.7362294 4.4323206 -1.8470972 -3.0864632 7.5026073 4.5501904 9.983739 -5.2516527 -4.32941 -2.4633884 1.652177 0.08163341 -1.5281507 9.709676 3.642887 0.89472246 -3.1032562 2.4234946 0.5025716 -4.2151055 -10.011906 -3.1130352 3.8132849 -4.88479 1.4498919 -1.4024205 0.78024197 5.1574187 -4.89201 -6.729983 -5.5172906 -2.652898 11.21658 -1.6125102 0.28073516 -1.7650521 4.112822 8.08533 7.717514 0.5854273 -16.616776 -3.2881455 7.406267 -8.900901 12.631538 7.3555155 0.8187362 8.125583 7.5014524 0.44338825 -12.158825 3.5609922 15.1313715 1.1593804 4.9355416 -0.60210633 11.619179 10.624954 -2.2606044 -4.832224 -1.7682216 6.80415 14.103156 -7.1040297 -1.5003433 10.256377 -5.461414 1.1288228 6.531701 1.8493285 -22.23513 -1.3120452 0.10143835 -0.776987 10.479958 6.568916 3.9593384 -7.7046843 -3.1052704 1.9161831 -12.750325 -5.3224587 6.5148826 -6.379186 11.841068 4.045247 -5.4218993 0.20445722 -0.24961078 4.094436 8.174344 -6.8695755 0.37764964 -2.5625703 10.609965 8.351188 2.3132463 1.017258 0.44583082 -1.025362 -5.941596 -1.8715224 5.36795 -6.0062695 -3.3081036 5.750394 3.4266627 0.5277385 8.479167 7.451681 -0.40578175 -3.5420215 -5.7371225 1.106636 2.3792243 -3.5953138 -5.12599 -2.5648198 -1.219435 -5.987475 5.291634 4.891886 4.274251 4.756964 -0.47236034 -5.37131 7.5282636 3.9529648 4.43261 5.9725575 1.9845605 5.260504 2.8413713 0.90276814 0.3171674 6.004012 2.2848709 -3.3553967 -0.109020144 -10.562729 -5.776521 -1.8907362 -11.340508 -5.8800116 3.9712005 -5.563365 -1.1263584 -4.7019963 1.5242257 10.944728 0.5894042 -1.6933615 0.47357678 -5.4194217 4.189967 0.9595871 0.91468906 -2.4734664 4.6897864 -9.135145 -4.652217 -2.971156 6.374181 -1.5329022 2.8779097 2.0973196 -0.9389719 4.6444435 8.453038 6.2006197 4.427071 3.1510377 -3.3683777 -0.17322578 2.8975973 -6.4986577 -1.4284114 -4.3084793 4.27955 -4.7859564 -6.011114 2.7306173 -6.4390984 2.011422 1.0080761 -1.7820168 2.954695 -1.2724771 4.8224444 0.2004202 -2.4722621 2.4583466 11.649687 2.8432813 4.0653195 -1.9297013 1.1840303 -1.2510921 -4.217375 -5.8220215 -5.8099484 5.34953 10.910028 -5.264161 -2.5851068 1.5436503 8.257098 0.5315552 1.8416326 0.16409093 12.996483 -10.934879 1.2816207 -6.671701 -3.735889 2.065548 2.797646 4.694497	FMNH2(2-) is dianion of reduced flavin mononucleotide arising from deprotonation of both phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FMNH2. It is a conjugate acid of a FMNH2(3-).
2327	-1.7579712 3.184357 -0.23398916 -4.924667 1.5392442 -5.3526645 -1.6048777 3.1171317 -1.7340307 1.4487824 5.337471 -5.589011 0.81854737 2.202055 2.3211854 -0.80614555 2.345597 -0.3631462 -9.98862 4.287441 -4.391241 -6.3395195 -0.6283604 -5.478391 1.0634266 0.51136273 2.8191485 4.6938233 -2.549605 -3.1453753 0.7529831 -2.5820184 2.8352754 3.7240963 1.7345967 4.094832 0.12877196 3.349855 0.68595064 2.1945426 -1.8861098 -0.26129234 -1.2315583 -3.858748 -2.5367892 -0.6294438 3.7263818 -0.16687977 -0.67430204 6.976515 4.245647 1.7499565 2.310589 2.4340913 0.34651923 0.7751206 -1.922059 -0.7407393 -2.413483 -2.7473397 -1.7143787 -3.203998 3.6209462 1.8107247 -2.3732848 0.8993846 2.3037891 2.5454535 -2.6555347 4.2482553 1.2644746 1.0569954 -2.7764359 0.607114 -3.2308362 -2.0016522 -4.1449957 4.053761 4.356304 5.287192 -2.9597917 -4.331332 -1.7288988 0.8663045 2.1495872 -1.9796457 0.5720555 0.80844325 6.8464255 -0.7474232 -0.89366585 -2.5881932 -1.1411333 2.3425488 1.2718294 1.663497 1.2993407 0.6033865 -4.7131977 0.5360464 2.9227247 -2.029797 -6.1027546 -2.8351421 3.2673507 -1.4733468 -0.9782588 -0.29814008 1.0960555 -1.0623474 -4.2074585 -3.0119624 -3.1390657 -0.29246444 4.5898223 -3.2720745 1.8660635 0.3688808 0.78036255 5.907744 2.1649184 0.07320796 -5.932383 -1.5785731 4.720689 -3.9808214 4.912136 4.8731055 -2.682833 2.5957322 4.658681 1.8131918 -5.989955 3.3557587 6.9704075 1.7859799 -2.6352177 -3.1570377 7.7411547 3.6579113 -2.3126793 -1.5769333 0.4353706 4.7081237 8.330716 -7.596416 -2.2011404 3.6666803 -7.12365 1.051993 6.512234 -1.1916509 -9.001392 2.6967099 -2.8709612 2.43182 6.856705 2.8895285 1.9313207 -4.9215784 -4.5323963 -0.81090444 -2.3616216 -3.6564827 5.573191 -4.4528627 10.878554 3.5741398 -2.3754675 -2.6735632 -1.4193132 2.2859988 5.2751784 -1.9036655 0.30261692 -1.054637 7.19395 3.3997598 -5.794518 -2.6451461 3.8643441 -3.2866373 -5.897304 -0.53024185 4.687694 -0.40287036 -1.9731804 0.6223338 0.94498694 2.397806 5.0743885 2.2856932 0.82029593 -1.252606 -4.977351 1.3372298 2.5290487 -0.43953422 0.17257005 -2.0735939 -0.88923043 -6.9879475 3.2079887 3.2406752 -0.026512459 -1.9597707 0.99238735 0.32828683 4.5978675 2.4264958 -0.3632185 3.9852026 -0.0066243727 -0.91140693 1.3160157 1.5164566 -3.8518047 2.859805 2.0604565 -2.526592 0.82131994 -1.5506564 -3.4617963 2.6123273 -6.1623783 -0.2527632 1.6877955 -0.05273523 -1.5048478 -0.22470841 1.6157217 4.682172 -2.5659237 -1.232961 -1.7361267 1.3503003 0.029516459 -0.16212034 -0.4197419 -2.0231595 2.0931256 -2.5386105 -1.2441417 -1.4056418 3.5203998 -1.346235 -0.04117451 -1.2669985 -0.8902179 3.7384493 2.5509706 4.5835433 0.93460476 1.6082271 -3.1691124 -1.7180051 3.6876464 -6.678073 1.4653039 -1.2955803 -0.21814923 -5.9275017 -1.9726677 1.4479245 -1.2917607 -0.3486746 2.525082 3.8106306 3.3795059 0.7323886 1.3153489 0.40079316 0.6445341 5.9188986 6.858727 -1.3400166 2.1384926 2.0187588 1.1678268 -0.032933783 -5.9593244 -3.6442 -3.0518079 3.1439402 6.673076 -4.4674225 2.6796129 0.9422184 5.1702113 -0.23011912 4.4343524 -1.0410572 5.3326325 -1.6556817 0.38915038 -5.6364994 2.1836178 -0.1045282 3.7144492 2.4310067	Benserazide is a carbohydrazide that results from the formal condensation of the carboxy group of DL-serine with the primary amino group of 4-(hydrazinylmethyl)benzene-1,2,3-triol. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as its hydrochloride salt as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide has no antiparkinson actions when given alone. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug and a dopaminergic agent. It is a carbohydrazide, a member of catechols, a primary amino compound and a primary alcohol. It is a conjugate base of a benserazide(1+).
71392	0.7432358 3.4545445 -4.7425404 -1.6985861 -2.2473953 -8.487089 -4.408481 0.3272973 -0.94167584 5.962573 2.5895538 -5.254654 -0.48515153 1.8061533 0.48804462 -1.421921 3.9756455 -0.37483516 -4.7712855 5.414551 -4.473526 -9.267044 -5.666546 -2.6579351 -2.0976155 2.3779933 1.8753822 3.574608 -2.5424356 -7.380882 0.53696656 -1.488745 1.5341327 7.948955 5.1737103 2.5751019 -1.5683947 0.7277911 -3.812359 4.0069456 -4.567268 4.32803 8.121436 0.1424855 -4.380905 -1.2907853 3.0112412 -0.8727999 -3.9729295 1.1060984 7.047964 -0.9946251 4.3451943 0.75243425 1.0587876 4.0935726 0.54852855 1.6851807 -1.3133634 -2.642096 5.3425255 -4.9817257 0.6938926 6.7267466 -6.7314224 1.1087495 3.5312948 5.605075 -3.6409664 1.4201051 -1.8584504 5.5381236 -8.467501 -4.6352305 -1.0418702 -5.3889174 -4.0131116 2.7920866 4.0752854 6.962779 -2.428096 -4.705203 -0.014169186 7.042159 3.1675088 -3.118168 3.1303368 0.7798491 8.520128 -2.790085 -2.6877716 -2.1107335 -2.3589234 6.5975943 -4.485488 5.516498 1.1725359 1.1898655 -6.607598 -1.4288002 3.3594966 -7.108289 -5.756776 -0.8051228 6.8894396 -2.3297715 -3.3808713 -4.6221967 -4.4376297 5.6633916 -3.049388 -2.1245599 -5.003173 -1.928798 5.515744 -3.569327 5.171234 1.8087211 3.1017458 5.5777373 1.4399481 -3.122781 -4.025525 0.047577597 7.5771365 -7.4032702 11.4146 3.525236 -0.6288939 5.3767815 5.659973 4.024817 -8.049101 6.0184937 10.845132 -0.14238587 0.90503335 1.2518171 7.259028 4.5119486 -0.5549333 -1.0470697 0.70655954 2.8351803 8.951018 -6.1120696 -4.4600368 7.6583533 -4.6749387 -0.58850694 2.9943683 -3.758563 -5.932125 1.6816648 0.51656663 -2.5582922 7.743162 3.5388446 4.53111 -6.5727367 -5.586668 -1.1253315 -8.702663 -1.262292 -1.6668333 -4.6290402 14.262404 5.3291035 -6.588993 -5.795522 -1.625101 3.0463672 7.3439474 1.6905254 -0.89850324 -4.6107535 5.1400504 8.210885 -4.3678575 0.18951553 1.3142216 0.6284117 -6.045337 -3.6645417 3.774292 -2.7238975 -4.5304675 2.931983 1.4691874 0.28266788 10.66215 1.8076414 3.4660463 -2.6461928 -1.2343105 0.3955374 4.742734 1.0069404 0.08845694 0.22660534 -0.48252293 -6.776698 2.8284514 7.165204 -0.029261393 1.5866667 5.9988904 -2.462106 4.2145624 3.504494 5.761098 0.8600553 1.4965765 2.3358002 3.31925 4.4149985 -4.3640904 -0.6216151 0.09269799 -2.6550767 4.94944 -5.26283 -4.0099106 -1.9071964 -7.197192 -4.37671 -1.1082835 0.5692861 -4.22723 3.0016482 1.4347204 4.9848332 -0.8918545 -3.578312 1.3180294 2.5505006 0.6825524 -1.3084184 -0.12521775 -4.6291814 -0.3537158 -2.5521452 -3.2467396 0.2521553 -2.2719421 -3.8713398 0.6076016 0.65726614 -4.4535494 -3.2201054 6.315101 5.502668 -3.2530017 1.3470632 -1.6402965 5.8958755 6.1440697 -3.601716 2.0919385 -2.423195 -4.390237 -3.7838988 -6.914667 -0.68171495 -2.9481208 -4.052371 3.4469328 3.9470615 5.4572024 0.62327397 0.6750681 0.22466421 0.024597079 5.8407936 5.070982 -3.7816823 -0.16439264 1.3658677 -4.741817 -2.554989 -5.71129 -1.4769919 -0.39311838 3.7547355 3.9436884 -4.274057 -2.6771157 4.6547036 3.0876365 0.7383477 7.148563 -4.80058 7.805621 -0.077277705 -3.1427662 -12.06374 2.250325 0.6347672 2.2626858 4.4728284	Epicillin is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido group. It is a penicillin and a penicillin allergen. It derives from an ampicillin.
5282049	-0.89004016 7.2706466 -5.711999 -1.3201499 -9.038921 -11.091639 -10.643842 -2.4140615 5.5677123 6.096171 7.564368 -8.824987 -1.5361263 19.937063 5.847087 -0.14619263 12.814342 -1.7054956 -19.043135 10.552315 -6.786435 -12.766978 -7.1967797 -2.5588791 -8.569586 -0.27960408 -2.483385 18.006788 -1.9363819 -9.049488 2.6077523 -6.451631 3.5296755 12.018336 12.428899 3.1180024 -0.54090023 6.411651 -3.5617437 -1.9039255 -2.7729735 7.954069 7.215503 -10.329057 0.16683246 -11.347429 6.4130945 -6.600268 2.111549 7.391244 11.6588545 -9.080023 10.192877 2.4453492 4.16172 7.4752345 -6.524905 0.6106477 -7.4063907 -1.9090666 4.217143 -6.1396813 -5.5276036 16.146404 -5.4409227 -3.0856905 4.8085117 11.096531 0.14535737 -0.31402987 -2.0149605 4.8136597 -8.548283 -1.9709167 3.0474377 -4.6904798 -9.2635565 15.189169 10.51348 16.106844 -3.4696617 -2.6015654 2.3527331 9.213136 2.1528773 -8.192196 1.7105494 -6.206993 18.849476 -8.865227 -2.7272403 -1.2747492 0.7884224 2.0650387 -4.954075 8.555978 0.6514314 4.3074937 -5.191078 -3.0387425 2.0091367 -13.634581 -12.335203 0.085561305 8.889355 4.6662416 1.011447 -12.686247 -4.7134104 7.596402 -4.0027795 -1.9497042 -4.185513 -4.517925 14.037734 -4.7785683 1.7243536 1.6076778 8.827519 7.0602884 3.5555973 -0.2746569 -6.4223766 -1.7486731 11.630943 -19.303473 18.34771 5.527827 -6.384067 11.447368 7.481879 1.5235512 -17.656557 8.924071 20.371557 6.519167 4.297306 4.064417 10.0083885 16.01396 -4.0084596 -2.597676 -5.351796 3.4140599 10.816537 -11.391242 -8.361537 8.491059 -9.559685 -1.4204144 3.4260194 -3.9797575 -20.660427 4.827535 0.83161294 -0.5874068 9.694027 4.9149275 5.7963037 -9.523749 -10.125187 1.9462235 -9.437208 -4.9628725 1.9408128 -5.620928 20.784693 11.75162 -14.717415 -5.4657693 2.066684 8.937743 7.6917305 1.2761716 0.013450757 -6.16116 3.5597603 10.722548 -3.6604605 2.7240095 1.6695199 3.220449 -10.953624 -5.396693 6.064903 -5.7135124 -13.883713 8.822929 2.0130584 3.5292513 10.202821 3.049141 2.4858513 -1.3607413 1.3143694 -0.79660326 8.850014 -5.076512 3.1072543 4.3964553 4.029587 -6.933973 5.122316 11.792361 2.8744783 4.1256866 5.1021814 -5.5479994 7.2195067 6.572006 0.43095833 2.3636308 -1.4929698 -5.280344 2.4073942 3.9179518 -0.33145225 1.7677505 -0.79065406 -1.6710328 6.0375347 -13.713807 -6.112032 0.91795427 -9.848362 -7.092519 0.5244861 -4.2133646 2.3725502 -0.37569562 8.653415 10.522976 6.399597 -4.9929395 1.5469435 1.057137 3.2347348 0.7175169 -6.0833144 -6.9530907 -3.4547424 -7.0632896 -8.7997265 2.6236825 -2.3215334 -5.597422 3.5823467 1.0652134 -8.706646 -9.333373 6.0390954 7.1250973 2.175826 2.0237799 -0.71806157 4.250503 5.6776295 -6.3830357 1.7594534 -1.7075139 -7.146758 -1.6987381 -10.022288 1.3974752 -9.394932 -3.0011706 -0.24236813 -0.78525585 3.4517293 2.668437 4.283139 -8.533204 -1.3311323 12.409274 13.115039 -6.2188015 4.3895283 7.3559003 -2.6537979 -4.163235 -18.8778 -5.114031 -8.998387 11.661312 6.565599 -8.361538 -6.6839695 -0.56861573 8.952694 2.5826511 3.4732237 -1.8501567 19.956635 -7.5944967 -0.75238925 -15.41048 2.5411546 -2.4134982 0.6990818 8.934241	Ansamitocin P3 is a polyketide antibiotic that is isolated from Actinosynnema pretiosum and also exhibits antitumour activity. It has a role as an antimicrobial agent, a metabolite and an antineoplastic agent. It is a polyketide, a macrocycle, a lactam, an epoxide, a carboxylic ester, a carbamate ester, an aromatic ether and a member of monochlorobenzenes.
71627172	6.933369 11.112517 5.199327 -12.64496 2.5618377 -10.683261 -6.1711035 11.448823 -8.197413 7.5006957 13.28587 -12.984398 2.9471977 -5.348342 -3.0254886 -8.780559 -0.7347659 11.286718 -17.269552 -0.6362989 -10.235448 -6.1688614 -0.3406607 -21.338427 -6.8634048 12.065381 0.22507738 15.846759 -11.646206 -10.806819 0.64653856 -9.345891 -3.0637543 10.015926 14.5776615 10.403152 -7.290135 24.382614 -3.3932104 11.809863 -5.6449404 -14.472575 -2.2720034 -7.190963 -18.324432 1.3004087 -2.579899 5.6193275 -3.0748458 9.386403 16.117147 6.138893 11.627146 10.284058 10.169235 -13.545369 2.188028 -3.6463525 -2.046521 -6.2237563 -2.1591816 -19.07604 1.5191364 22.388638 10.650923 2.3378325 0.5848336 -3.2457366 9.83384 -4.3021874 0.012846951 -1.3673671 -10.5755005 10.205197 -4.468851 1.3958946 -5.5123835 11.305298 3.7148972 3.5523007 -11.286648 -4.174292 -0.013777576 11.038074 3.1717992 -0.19740605 8.077064 7.735042 22.101568 -11.540745 4.3342195 10.645341 11.21399 -3.0201585 -1.3884058 -1.3067454 7.203314 -1.475444 11.56848 11.897533 11.055833 8.45646 -9.557495 -1.9535029 -18.344124 7.392794 3.5219958 -0.6639391 7.478227 17.35406 -9.110145 7.370753 -15.23035 -2.5117311 3.7574384 1.8684154 -4.930063 5.0930142 12.112414 15.044678 22.893137 4.7248983 -13.119599 -1.2818778 8.874414 -28.53985 15.267204 21.589275 3.0784404 14.206946 20.472752 -11.824527 -8.4429655 9.0627365 14.787434 -3.7416582 9.739275 5.343753 24.41711 1.8238298 -10.85692 1.3213184 -0.8045552 8.718867 20.646864 -28.23344 -7.153617 21.389658 -15.388521 2.6269534 6.249702 1.2354424 -14.414524 2.8216355 -8.190373 7.386275 11.228949 20.398672 27.711693 -2.5571835 -19.684729 5.4445786 -11.310774 -13.57587 13.872699 -0.28740516 11.662903 16.730497 -12.206444 13.380068 9.85605 16.705133 -2.1881764 1.7647575 -4.9961114 -2.1595042 25.677046 9.359461 -17.640627 -21.763865 1.8534272 3.4570544 -9.019388 1.8140794 11.659773 7.5012703 -3.162375 1.5674711 9.787396 15.044608 3.4964173 25.356121 -3.151777 -1.0783 -2.2016726 1.5884594 4.7714524 11.804311 6.4716854 3.158432 -14.914865 -2.1684973 7.6768737 8.260149 4.41102 -11.061287 2.0617893 1.2758728 2.40966 4.145576 -9.064184 -1.9787582 8.86813 -16.331993 -0.35332292 -2.378803 -10.184198 -3.401201 19.325342 -4.84876 -7.310194 10.758958 -11.104805 9.732213 -32.395344 3.0089312 -8.979015 0.62222385 -11.950861 11.2662115 2.0028856 5.9501743 -9.370713 -9.861495 2.7694724 1.2711321 23.091347 -1.949665 -8.369232 -0.03368313 -0.70706904 -4.102096 5.982619 -6.1522436 7.1260734 5.753575 3.6912515 -2.8098664 -5.4278274 14.41128 11.292014 -2.3701205 -2.066013 1.2628694 3.6160347 -4.7041287 11.218714 -14.593961 -11.457697 -7.5339 4.6928926 -9.877906 -0.08655843 -8.49501 11.909587 -1.0996233 0.105578706 -10.765025 13.660458 -7.0335217 -8.988567 -5.23186 5.2938414 3.079833 3.7997494 22.266548 -6.4295735 -11.019183 13.148441 -6.0867205 -7.213945 -2.4240618 -8.087367 -4.209619 15.823321 7.237841 4.261353 -5.9237413 10.882187 9.517262 16.50082 5.22176 11.369158 -1.8696007 8.4422655 -11.759164 7.6361446 0.7091437 7.3969316 10.436359	1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate.
11954201	4.577499 5.5952506 -3.1899884 0.4764987 -1.6541269 -5.0578437 -6.707811 0.9395338 2.2960768 7.298089 0.121453494 -2.3813882 -3.9978175 8.691839 1.6039282 1.8268514 6.599775 -0.07229352 -9.9303465 4.521272 -5.2911906 -8.925997 -7.1138625 -1.381239 -5.962897 4.3406763 0.6980831 10.870593 0.47943598 -4.852718 1.8778793 -0.84768295 0.5215379 5.377369 10.413321 -2.171613 -2.2041633 4.2981296 -4.4872713 -2.6270435 -4.34535 3.0092695 7.3976254 -0.047149807 -1.25629 -4.965386 1.8737178 -0.84484404 0.7708711 6.724468 4.523093 -3.612597 7.291999 -2.1222694 3.8348026 3.4193637 -1.1103991 2.549287 -2.1881373 0.2364707 5.792506 -4.3137484 -1.9910489 7.841878 -1.9016654 -3.721882 1.5807629 6.76217 2.7559218 -4.9426146 -2.5588882 4.2518935 -5.7642913 -0.24444914 4.1679907 -4.4054523 -4.133357 8.70561 2.6746013 3.935223 -4.4486957 -1.443702 2.6195023 5.427628 2.6844366 -6.423504 4.760447 -5.0008454 9.426545 -6.897544 2.3830276 0.93592227 0.22131151 -0.110641286 -3.9819274 2.7148483 -2.4000988 0.4086923 -0.33956683 -3.5347655 1.266357 -6.251081 -8.696048 -0.64301664 9.13108 3.584911 -3.467391 -4.696996 -3.7408416 6.1131554 -4.6536827 -0.86035323 2.168062 -0.95807576 8.07137 -5.8561373 1.4435786 1.68824 6.3769584 3.8788893 3.1852174 1.2317505 -4.144146 -1.5781595 6.6580977 -11.003626 11.864151 3.3100777 -5.733627 7.743013 4.9098153 2.6737487 -8.376945 5.951264 11.106277 1.5761896 4.902061 4.395149 3.8121378 8.698996 -1.724472 -1.4576942 -1.2667468 3.5895057 3.4831977 -1.2014652 -4.335227 7.290393 -6.920657 1.9397727 1.2879537 -0.22565204 -8.048608 0.93106014 -0.376387 -1.9564813 8.852318 4.029753 5.6144557 -5.042789 -9.8733 0.55773425 -5.450075 -3.6650968 -2.6668544 -2.4830787 9.851143 5.707473 -6.445181 -1.8997242 -0.5622583 5.06492 1.971434 1.0172089 -2.5978947 -1.5045378 0.0032634623 7.1188207 0.0167281 2.711274 -1.0883558 3.010181 -6.0382295 -1.0514067 3.7239034 -2.9362428 -1.0627003 -1.3423498 2.8608537 2.6052701 3.8837829 5.6384454 1.3663459 -0.2080347 0.24942604 2.821347 2.822329 1.3679675 2.4878578 5.3919845 3.027967 -3.2105317 3.5191631 7.088534 3.6997325 2.8642309 0.22516832 -2.9613972 0.38041145 2.44616 2.338476 -0.24708252 -0.18742362 -4.9690437 -0.14877252 3.3419716 1.0123128 -4.073223 -3.2224338 -4.95461 3.1816027 -6.8438044 -1.4998342 1.6284962 -2.9910643 -5.9890795 -5.9510255 -1.2077194 -0.5840698 1.5994736 2.0743008 -1.5490808 4.745646 0.2628511 -1.198446 1.3329787 6.207687 1.2345982 -2.9852035 -6.145915 -3.959877 -5.0885105 -5.1474285 1.6392478 -0.6056132 -0.7910889 0.46100432 1.0491989 -2.0986767 -6.5898166 5.061954 2.7466044 -2.2337277 5.3418517 2.93467 4.8678527 6.8396163 -7.1466017 -3.7754586 0.052332297 -5.1077495 0.14688265 -4.684753 -1.0908996 -5.695261 -1.9995704 0.9547647 -5.1205397 4.673003 2.5235238 -2.080742 -1.5609515 -2.2915294 -0.49989462 5.664033 -0.9831923 -0.3053065 -4.1736164 -1.5014951 -2.494131 -6.5488586 -3.4210372 0.8174297 2.9136975 2.2345974 -7.7347565 -8.04326 -2.50259 8.022339 3.5557048 -2.4905682 -4.0255575 11.475966 -1.6500214 -1.8256235 -10.082427 3.8268104 -4.4485393 -0.8317175 5.9638915	Dihydromonacolin L is a pyranone obtained by selective hydrogenation of the 4a,5-double bond in monacolin L. It is a member of 2-pyranones and a member of octahydronaphthalenes. It derives from a monacolin L.
23615570	-0.09189722 8.138188 1.3955823 -1.9635664 -1.3107971 -7.946006 -1.4834522 2.9220462 0.4919136 1.9401203 4.388311 -4.9948454 -2.2554986 3.1175728 0.12435484 0.08571585 0.19071336 -0.9695257 -9.956348 4.750612 -5.678756 -5.5369062 -4.037757 -3.5018141 -3.9290776 2.365975 0.7524153 3.0148642 -1.757718 -5.0430183 0.5983806 -1.9390668 -1.1086614 3.627096 5.6872797 3.4416409 -0.86770004 4.798132 -2.8024626 0.064972 -3.7292159 0.03707339 -2.2708693 -2.9783874 -4.407001 1.5552036 1.2738452 2.4205112 -1.4997659 4.2329426 5.0813107 0.67684156 2.7340896 2.2941647 4.3876634 -0.736154 1.7401522 2.3186266 -3.1722288 -3.745753 0.7306002 -5.3195887 5.483999 6.354541 -1.2891023 0.021887995 2.662228 -0.34492725 -0.08079623 1.1814106 0.6367444 4.4579873 -4.5127473 1.7839144 -1.7214353 0.7122941 -4.0494027 3.0464425 0.7583214 2.066415 -2.1378121 -2.994059 -0.025301412 1.137839 0.7959865 -3.0167818 5.4592233 3.1686077 6.6042566 -0.8000437 -1.1276772 -3.1061532 1.0460752 -0.14896257 0.8548352 3.6376886 2.7822454 0.46996713 0.054506138 0.58083045 4.714899 1.9772735 -4.625812 -3.634011 -0.23226012 -3.482951 -1.9466273 3.9053667 1.2529368 2.0742922 -2.8032606 -3.5560617 -2.9644685 -0.88589066 4.1461263 -1.7146726 -3.4490204 1.0013953 2.7788148 3.1244853 3.3914826 2.808314 -8.553642 0.7539963 1.5726852 -2.784791 5.159661 6.717077 -2.6348605 3.1193066 2.7405226 3.0802753 -4.469308 3.7314038 7.5986958 -1.5767819 1.2480881 -0.25903916 8.901324 1.4435804 -2.20154 -0.6790229 0.02400659 3.3725665 7.7039323 -6.7344317 -0.85551596 5.6911116 -3.6962614 2.0938697 3.2377622 0.6902275 -8.024266 1.233311 0.327647 2.5835238 5.492929 5.979222 7.0218635 -2.5502808 -3.9985998 0.11074236 -4.179551 -2.344554 2.1383967 -0.5442547 8.546853 -0.64194816 -2.2577894 2.6336765 2.1099672 5.9482846 3.2404833 -2.9627316 -3.0852747 0.36965066 8.577704 5.5770802 -0.83382034 -3.948841 -2.7869847 -1.2913072 -4.6742053 1.7281415 3.5081751 0.19469179 2.6422546 -0.8572507 2.8795793 1.3316598 2.6576183 5.003336 1.253081 -1.8706211 0.97020036 3.123641 2.4687448 1.1398387 -2.2919133 -1.4934781 -1.9873271 0.6857624 4.5499625 2.5653183 4.0555882 0.46564388 -1.8953743 0.15111072 2.008492 2.4535196 3.821254 -0.8125592 -0.9187727 0.7815919 -1.6291499 2.7516048 -2.1124516 2.4985294 6.1628313 -2.2136729 -2.6718209 -0.57118714 0.5060053 3.9605806 -4.3273215 -2.4376028 -2.985972 2.5567544 -2.6950226 2.1744506 0.80716884 2.5939615 -1.7749556 0.9143306 1.2257018 -3.7281373 3.311956 -0.30822164 -4.2843194 -2.6888223 0.042076852 -0.39259556 1.1047231 -2.2450218 7.0771503 1.0424172 -3.4677522 -1.8828561 0.42741606 1.6867585 3.4525917 1.6642998 0.44886327 2.862072 0.7914675 -1.0338354 0.85666937 -4.5671744 -2.019367 2.3548985 1.0014364 -2.391392 0.39619517 -0.6584958 1.9375889 -0.14648265 2.9987829 -0.8652802 3.2295396 -4.055546 1.798077 0.9806159 -2.0584562 -3.706401 6.938448 7.382062 -1.9097087 -6.115801 1.1716962 1.2459756 1.4102165 -0.63635135 -1.0750067 0.6387248 6.1672754 -2.897673 -0.7985938 0.24333146 4.5499043 0.8555765 2.531483 -2.8487775 5.692445 -5.495915 -0.24692208 -4.799053 -4.006782 1.4230199 3.5019162 3.4675362	D-ribitol 1-phosphate is a ribitol phosphate that is D-ribitol carrying a single monophosphate substituent at position 1. It is a ribitol phosphate and an alditol 1-phosphate. It derives from a ribitol. It is a conjugate acid of a D-ribitol 1-phosphate(2-).
18749	-1.9453311 2.336012 -2.9627178 -1.6297638 0.45396292 -3.8479748 -3.8313172 0.9749423 0.32670033 -1.425648 3.6782887 -3.7860572 -1.0259266 2.6064448 2.3346226 1.3787801 2.697701 -0.37658378 -7.3148336 3.4533646 -3.2656097 -4.1740127 1.6264802 -3.5173504 1.0995729 0.032559153 -0.8511217 4.0259957 -0.22545372 -2.6824458 -1.5306813 -2.5360317 4.757261 4.663723 -0.37697437 4.7901297 1.3487504 1.1232265 1.2338836 0.032042474 -2.6183424 -0.13506198 -0.033569463 -4.9435606 -0.014405832 -1.0477293 4.2686906 -3.7910764 -0.47313562 3.479953 3.0328903 0.43428183 4.042839 2.7774796 1.6323211 2.8059638 -4.3563747 -1.8035367 -2.6273882 -1.0616336 0.23731673 -0.87729 0.60967857 2.392639 -1.9123385 0.8551297 1.8780386 3.0604603 -1.2576234 2.8329344 2.6609824 2.3998065 -0.5307514 -1.3797607 -2.1239138 -1.9951862 -1.753274 3.172572 5.676851 4.431221 1.2583869 -3.1398115 -0.66275746 -0.6190525 0.11003107 -1.1401972 -1.5930965 0.712068 4.6432776 0.035868257 -0.59011376 -2.7838984 0.10728465 2.3273082 0.59072584 1.9343284 -0.6357292 0.82180256 -4.574075 0.027198777 1.7254164 -2.7824214 -4.9781537 -1.6791872 1.8567986 -0.0067949295 -1.0744814 -0.60958207 0.24848858 0.037003398 -0.8633568 -2.643717 -1.3948704 -1.7490966 2.1894093 -2.0240355 1.6480671 1.3760682 -0.59295905 3.179358 2.0779421 -3.071935 -2.8659592 -1.787661 2.7373343 -1.0691358 3.0831184 1.6752244 -1.4225855 0.5940195 1.291221 0.12310237 -5.811594 3.0037134 4.8456016 2.9417984 -0.7140092 -1.8155388 3.6363313 3.2760391 -0.6273178 -1.0826695 -0.93562853 0.30510932 3.9570491 -6.2618327 -2.4251404 2.0963063 -4.1692414 0.3419917 3.5835195 -1.7995816 -5.652738 0.8040859 1.1409541 0.8083869 5.5466456 -0.3601681 -1.6144965 -3.2763689 -0.8189938 -0.79435235 -2.0842893 -1.3531132 2.2724218 -4.1402025 7.6044436 2.4711504 -3.20971 -2.0524669 -1.228391 0.0070299804 4.841209 -1.9027977 1.4015077 -1.6120503 2.4794743 -0.7078261 -1.9776179 0.746878 2.4603484 -0.17385478 -4.1535273 -1.7382808 3.3255842 0.2230485 -4.352219 2.207831 -0.49172595 0.3593758 4.9868455 0.3670842 0.31752935 -0.092814356 -4.093265 -1.4256606 2.7910666 -2.4535177 -1.1803914 -2.0633874 0.80050814 -4.6351414 2.144134 1.9614369 -0.6895943 0.122729786 -0.10706186 -1.2255743 2.6875 0.5148168 -3.0149689 4.7054896 1.7238908 -0.3879996 3.654729 -0.5547781 -2.1518965 -0.19295968 -0.7271405 -0.80881584 2.5689073 -3.6324492 -4.0817595 -0.11921786 -2.0672207 -0.42850822 2.1778092 -3.6789417 1.4217713 -2.5193372 3.4632444 5.106169 0.9080295 -0.30996278 -1.5132129 0.9219883 0.1654247 0.4723637 -1.5096664 1.4111326 -0.2555033 -3.8484373 -1.5649712 2.6994903 -1.3875273 -1.9074647 3.6258624 1.157455 -2.9955904 -0.3168259 1.7779692 3.087567 1.6298138 -1.1026256 -3.2248323 -1.6024319 2.911675 -1.1640437 1.8377247 -3.1802652 -0.089689 -1.4874884 -1.9268254 2.394159 -4.4674754 -0.99300164 -0.06922637 0.5388574 0.9419498 1.5020257 1.8446981 -2.084913 1.1919625 6.225338 5.789448 -3.2579796 1.0799084 3.4323604 -1.8523569 -0.045403153 -5.837771 -2.4478679 -1.5255833 2.7434978 1.9666469 -1.0097828 2.103136 -0.7758596 1.7617997 -1.2960587 1.7217501 1.433133 1.9750736 -3.0574477 2.423473 -1.4384902 1.9088167 1.3725761 1.2287714 2.0090318	3,5-dichloro-4-hydroxybenzoic acid is a derivative of p-salicylic acid with chloro- substituents at C-3 and C-5 of the benzene ring. It is a monohydroxybenzoic acid and a dichlorobenzene. It derives from a benzoic acid and a 4-hydroxybenzoic acid. It is a conjugate acid of a 3,5-dichloro-4-hydroxybenzoate.
71296175	-1.6911411 3.9221418 -4.592616 -0.75748235 -0.5548571 -6.338859 -7.353244 1.1338252 -0.73121715 5.1167974 5.5076203 -6.5875177 1.1712259 11.986406 6.187992 -0.3345752 3.9431798 0.6075833 -10.649611 5.405217 -3.7137244 -6.072711 -2.6272216 -3.0761354 -0.6374689 -0.2579071 -2.472579 8.825086 0.047578637 -3.5693803 1.0213277 -2.361529 3.1840925 4.7862315 1.27439 3.4158444 0.13662776 2.6655335 -0.35243675 -1.948308 -2.0204759 3.0360315 3.7093341 -5.415423 2.1576073 -5.8448462 5.5629005 -4.8834105 -0.9543617 5.143848 6.786084 -2.4200282 4.9579215 2.9282732 -0.5572436 1.9073195 -3.8691814 -2.8494773 -3.2414346 -0.84965825 1.0393511 -2.3749425 -4.6873407 1.8894696 0.114356704 -1.4331383 2.0897834 3.626649 -0.5476416 1.417258 0.6207131 0.71028113 -1.4614002 1.4234483 0.09020439 -4.10676 -5.5184355 8.541617 6.083353 5.8647947 1.1633492 -3.554239 1.3344314 1.398543 0.19209617 -3.1518228 1.5502908 -4.0102706 9.783513 -3.5766504 -0.9566849 -3.711248 0.06916852 -0.93034744 -0.5849848 2.5008328 0.83277243 0.6473687 -4.588856 -2.0352967 -1.8963401 -6.763882 -7.3638077 -2.9098063 6.6224318 1.5256943 -0.28959185 -6.555284 0.33201176 2.1722784 -4.907499 -2.819325 -2.6138215 -1.2746413 7.0359774 -1.9673339 1.3001564 -1.0357585 2.8809023 3.2611494 3.8247972 -0.9055139 -4.3668857 -1.9091994 7.6375437 -7.927241 4.9609303 5.221968 -3.0440373 2.4761999 3.476194 2.1961117 -6.1056185 -1.1050884 7.598973 5.959106 0.84959215 -1.2487371 1.6310219 5.921484 -2.2040234 -0.18560335 -1.2507701 2.948408 6.343512 -4.6226296 -1.8431085 -1.2131034 -4.888027 0.41055205 5.625758 -4.6822753 -10.401871 2.149019 -1.73208 0.9724196 5.725196 0.50400615 -0.03478369 -4.817112 -2.0341306 0.74763095 -2.4943633 -1.9714386 5.5385633 -2.4832962 7.9851923 3.0037904 -5.382269 -4.6762733 0.44615597 1.5961503 5.0915527 -1.410509 2.1205096 -3.7926857 2.786328 1.1978312 -3.6504169 3.3627107 3.3005269 2.0397797 -7.826643 -4.2570486 3.0881763 -1.6079849 -6.9078064 3.5051763 -0.18564463 1.554445 4.4291477 -1.5393734 0.8764285 -0.07630026 -4.2574563 -0.9776216 5.212439 -1.1303866 0.11917645 -0.07645787 0.6039337 -7.4138026 0.9405704 2.950541 0.8359516 1.9281987 -0.4612806 -2.4643428 4.163151 2.4288447 -1.9445597 6.3183303 1.2912761 -2.0487883 3.3913436 1.0735158 -2.461277 2.1018295 -1.2554963 -3.9398177 3.840172 -8.706137 -4.2733216 -0.99866825 -4.1180305 -2.8522923 5.2713513 -1.2418462 1.7794997 -4.222235 3.36479 8.23944 4.515355 -4.133094 -1.114785 1.6051004 -1.604418 -0.18663281 -0.5252089 -4.8993816 -2.4218087 -4.496298 -4.4292965 1.6385076 -1.6293905 -3.2440677 3.8696997 -0.014552366 -3.8654587 -1.428265 1.4557565 5.202613 1.8018601 1.5322504 -2.3515072 -0.11019942 3.335276 -3.3218474 0.8749579 -3.4942749 -2.8351471 -3.3500092 -5.2879543 3.433063 -7.297795 -2.2488441 -1.0970032 -0.2922332 -0.3966402 4.1332827 2.1161332 -2.0932817 -1.5512183 6.72005 8.364363 -3.874681 4.0761733 5.915461 2.2608445 -1.5479302 -8.263511 -6.1281853 -3.4815078 7.7102046 5.2804956 -4.221752 -0.082142085 0.4221483 4.5640035 1.0644529 -1.544991 1.9234189 7.5729733 -0.60400116 1.6237737 -3.9356503 4.1434855 -2.2776697 -0.5170072 6.192326	7,2'-dihydroxy-4'-methoxyisoflavan quinonemethide is a chromenone that is 2,3-dihydro-7H-chromen-7-one substituted at position 3 by a 2-hydroxy-4-methoxyphenyl group. A reactive intermediate in the biosynthesis of medicarpin. It is a chromenone, a member of phenols and an aromatic ether.
129626669	7.058718 11.713069 1.3902057 -7.2133117 -4.922018 -9.261235 -8.283364 3.2360437 -12.112693 9.374439 14.681614 -7.4425364 7.4841247 4.3838935 3.3666487 -6.552794 8.150602 5.034565 -18.03304 6.510425 -3.381245 -7.054087 -1.4065214 -9.503688 -9.3103895 3.8515663 8.839212 14.010802 -6.4473014 -8.586239 -1.5229048 -4.59314 -4.9822984 5.765232 16.375217 9.312421 2.0716612 4.4864326 1.4653546 5.5955 2.432267 -4.779822 -0.8671385 -0.16379076 -7.5006886 5.836815 -0.71456677 1.025453 -4.0398684 0.9845331 8.707809 7.331656 4.310915 6.021468 -0.081091255 -3.1103084 -4.1925173 2.55642 3.0029287 -6.131193 1.1952099 -7.220577 -0.69969094 9.511747 0.96919364 1.5114285 5.5157933 0.6225629 6.246707 -10.512438 9.144042 0.5290592 -7.6090026 -0.29026783 -2.3673186 2.149352 -8.007056 8.243993 4.8830423 6.236844 -4.3842263 1.3405819 2.099259 12.117815 2.5511167 -3.1343145 -5.512779 -2.3277955 11.357576 -5.211491 4.4121914 1.7404138 7.833968 -0.79823387 -2.4885073 3.1372905 -1.9241959 -0.034241647 -3.5720592 2.3318927 5.7576494 -1.1047447 -7.2776027 -3.9453115 -4.4079714 5.8804393 -4.767955 3.051236 3.8291445 4.5773005 -4.979773 -2.6928759 -13.051787 -7.0481462 -1.4066783 0.5602838 -9.470193 10.389284 5.598732 10.967181 12.140402 -1.7580767 5.9049354 2.2228355 9.335462 -17.715271 10.9007635 13.102361 -6.160298 8.195579 9.781384 -4.341405 -6.69294 3.316332 9.316444 -7.187207 1.2224712 -0.74872136 14.414718 4.8462057 -1.1034876 0.52801776 3.908243 6.7803164 9.406959 -17.484907 -4.6895876 7.49782 -6.5182405 -3.4589791 -3.6599932 -3.5364625 -11.649142 4.5472765 3.1658103 -2.9469776 -1.6525722 9.784669 13.955689 -2.6438446 -12.026528 9.770747 2.287555 -5.3151116 9.611308 0.38891804 4.5776076 11.326729 -2.7818751 3.6646638 -3.0506697 12.843097 -0.81747925 4.1883607 -3.8024638 4.512042 14.245224 4.7969527 -4.8483734 -4.9491096 4.076808 0.8947128 -10.945085 -1.3061645 6.4346576 3.3223917 -8.069822 -2.0061731 2.1332157 6.2313337 4.7246385 12.390168 3.707825 -5.6036167 6.7347093 8.141755 10.768393 1.6874949 6.910907 2.592099 3.8349495 3.5365965 1.0840287 -1.5960318 2.4996464 -4.486877 2.029005 -7.7276254 7.2433114 -3.7771485 0.80099714 4.608229 8.847549 -6.9053574 6.7740073 -4.135287 1.1040983 -8.281039 6.4294863 -3.5191464 -2.2448826 11.28569 -5.78948 4.529148 -14.045386 5.5532384 -8.812181 1.0539527 -3.3674326 7.0411644 5.5467086 3.5283535 2.1733115 -4.454116 4.4047513 -4.1512856 4.205584 -6.3181996 -8.378743 -12.344795 -5.625936 -1.6046485 1.3023903 -5.8064904 0.8184921 6.773311 -5.9307795 0.39700234 -5.555735 9.716492 8.753748 3.9014537 0.27725977 3.0826814 2.1205964 -7.397408 11.395413 0.03279218 -8.938866 -5.8538866 5.9459987 -7.52635 -5.220357 -4.915578 -0.1552622 5.5505686 13.086961 -1.7584019 8.8192625 -3.2177 -4.1111364 -2.7684784 -0.404535 2.231533 -0.20854068 11.941219 -0.716694 5.005949 5.872545 -4.7033305 -10.394255 10.183351 -4.2454615 4.8377094 7.530432 6.4488087 0.10406025 -1.3035015 9.002376 8.694921 6.2230945 2.081003 3.4560285 -2.6549575 0.34951937 -0.48040125 -0.35230654 3.8025491 4.5571876 2.204918	16-oxoresolvin D2 is a member of the class of resolvins that is resolvin D2 in which the 16-hydroxy group has undergone formal oxidation to the corresponding ketone. It has a role as a human xenobiotic metabolite. It is a diol, an enone, an oxo fatty acid, a resolvin, a secondary allylic alcohol, a secondary alpha-hydroxy ketone and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 16-oxoresolvin D2(1-).
105142	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	((18)O)water is a form of water consisting of two hydrogen atoms covalently bonded to an oxygen-18 atom. It is a water and an isotopically modified compound. It contains an oxygen-18 atom.
7139	-3.0463731 1.6242592 -0.3653953 -1.3185003 -0.17897806 -4.6103883 -3.2221882 -0.35498393 -1.6044853 1.1700268 4.094771 -5.4377213 0.9746829 6.658077 3.2528276 -0.9503335 2.1614416 0.32409045 -6.4587274 4.388753 -1.455264 -1.5437471 1.3369362 -4.77615 -0.49888426 -0.11154123 -1.0287061 5.6520333 -1.4984761 -2.0527682 0.91422784 -1.4331261 2.8094554 3.1469526 -0.10495602 3.564371 -0.0349385 2.563147 0.7017188 0.85014033 -1.4173093 2.6483655 -0.14872941 -3.6383042 0.15917288 -4.1770797 3.7848148 -3.254146 0.86237466 2.808422 3.6287646 -0.96719265 2.5620353 3.2813601 0.25275734 0.68110514 -1.3304589 -2.550554 -2.1547875 -1.3425467 -2.18634 -1.9276984 -2.0666106 3.6715205 -0.42114276 -1.6984159 0.48672816 -0.31924176 0.9214365 1.8641149 1.0221888 0.7343335 -0.831218 1.5487221 -1.1167375 -1.3438993 -4.201821 4.8596907 3.3119287 4.3695865 -0.37044036 -3.5296721 -0.26424965 0.438625 1.4761193 -1.2309664 -2.230185 -1.3996265 5.396282 -1.6811035 -1.9638791 -1.6873533 1.3469846 0.5914713 2.2863684 1.3454857 1.2376838 -0.23258062 -1.3079603 -1.034084 -0.10263075 -3.8265746 -3.8660839 -2.898742 0.78156096 1.9765155 0.0058819875 -4.86345 1.4681829 2.318181 -2.0115004 -1.5963527 -4.3678966 -1.4450892 3.1301563 -1.312452 2.859073 1.1543287 0.27808526 1.9094734 2.3424883 0.14121898 -2.209251 -0.2745183 3.7733903 -5.4156466 3.7226667 3.5348866 -2.2041621 1.160658 2.7536082 0.73927295 -4.868063 1.6247685 4.382191 2.3858764 -0.61467046 -0.3896078 4.085287 3.0796385 -2.9600577 -0.32970706 -1.8425633 1.6969826 5.939659 -5.9972596 -1.5954368 0.77861404 -2.952669 2.7137823 4.1861944 -2.1328473 -7.3732834 1.6274319 -1.2733815 2.8316162 3.9965286 0.7994491 3.1614308 -3.7936056 -4.944489 -0.08776026 -1.6927764 -1.624892 4.7175965 -2.8641336 6.3335667 3.8477716 -2.3991976 -0.64053917 1.8769146 1.3217778 3.6586738 -0.15540493 2.1298542 -1.2784913 3.986895 2.5810418 -3.8726065 -1.1054713 4.09668 -0.7308657 -3.497017 -1.1308537 3.7956183 -0.5518632 -4.2175293 1.627716 0.23235816 1.5279677 2.5810645 -1.0113219 1.6559112 -1.4650489 -2.156451 0.5259846 1.8457396 -0.91250646 1.1760051 -1.0153723 -0.4224019 -2.3619604 1.4390076 2.3448713 0.030511495 -0.05520062 -0.54454875 0.1305557 2.8019626 2.85437 -1.2498147 2.7886071 0.8060292 -1.483441 3.5410497 0.1981332 -2.6197112 1.8804146 1.7211902 -1.2170839 2.2208774 -3.1506896 -4.006949 1.5815897 -4.7254543 -0.42168635 3.6568704 0.25134832 -1.3258291 -1.7730879 1.6968212 5.4266386 -1.1402874 -2.5190933 -0.72655725 1.1000024 -0.30185616 0.30042762 -1.1322236 -0.28876108 0.3228441 -1.415268 -1.0417026 -0.08335602 0.48415223 -2.236359 1.7781518 -0.45310476 -2.4616008 0.32800233 0.6968731 2.450267 2.0642402 -0.28865573 -2.2342975 -0.68390596 1.4558098 -2.7330918 0.13002327 -3.296899 -1.0051746 -3.8562152 -2.5549085 1.9989038 -3.0955427 -0.017297447 -1.2505691 0.15613356 -0.079228304 1.7088835 0.10252088 -1.6438384 1.8020546 4.7029796 5.581549 -2.1665711 1.245883 2.4612398 0.6299836 -0.61917144 -5.842996 -3.1081908 -3.8830519 3.3119028 3.8767939 -2.0766098 3.8316576 0.04969771 3.8508677 -1.209769 2.8072667 0.0035657175 4.8680277 -2.670132 1.0697511 -2.5380561 -0.32966447 -0.7093973 2.2396302 4.6546235	Homoveratric acid is a phenylacetic acid substituted at positions 3 and 4 by methoxy groups. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a dimethoxybenzene and a member of phenylacetic acids.
20056194	8.634455 6.376784 0.05742601 -3.216467 -7.6146326 -3.823867 -5.5598927 -3.33024 4.785444 10.876563 13.813584 -9.527284 -4.4027033 14.835704 4.262942 0.8381928 19.89368 -2.9720879 -12.8601 6.206135 -2.9845376 -17.387194 -12.237303 3.5930061 -12.1913185 3.7779343 -2.099028 17.73174 -0.09159045 -10.361584 4.5626736 2.523157 -2.387724 8.654145 15.801203 -2.0604253 -2.2587607 8.641825 -5.930616 -0.74819094 -10.624384 7.0623984 20.534378 -5.878734 -2.7424128 -1.1201197 0.13477233 -0.97924155 -5.4637785 4.699825 7.9012647 -9.918037 4.7635555 0.14951016 3.075719 16.209267 -2.883265 14.683078 -1.8942996 -0.7753157 12.514759 -11.207725 -4.3507557 22.89152 -6.645549 -6.4488897 4.274811 5.4479575 3.5980508 -6.449016 -9.699274 -0.8145282 -12.3673 -2.2589006 7.798158 -4.0998545 1.2541294 15.601031 4.6817207 7.4256587 -5.692903 -2.4078188 -0.80435807 12.777031 2.8630445 -8.613535 4.796972 -7.3635936 15.628132 -3.8184469 7.297994 -1.2399215 -8.467589 3.8522463 -2.9218879 8.643319 -1.0702507 5.6481023 -8.815912 -4.640323 3.9248166 -14.464887 -8.366691 2.6255095 8.982559 9.581995 -9.136333 -13.987731 -6.491528 13.844373 -10.372815 8.783314 6.3766165 -2.3361926 13.350214 -8.047452 -0.33031288 -2.8229423 7.79464 11.46882 2.2513096 7.52556 -6.520794 -2.9377904 13.752973 -15.258814 12.848042 4.145563 -4.9056478 10.838077 -2.485293 3.1628685 -15.81914 4.429055 13.669497 6.7461333 5.0927534 3.11013 15.811553 9.611567 -7.205462 -0.077881895 3.0907707 5.498979 0.39942586 -9.980839 -11.878248 7.6159825 -4.7720065 -1.6133903 -9.443719 -0.2546979 -8.238225 4.6978397 8.702731 -0.49638203 6.9114776 6.6368175 11.182892 -5.299308 -6.2200775 2.0269103 -8.073879 -3.3885348 -17.142113 1.2751558 16.586327 4.265342 -10.009473 -6.085968 3.4095657 9.237795 0.03204465 -0.037115183 -5.5675783 -3.675901 -1.2028935 9.487035 -3.4661818 3.1962 -9.916753 4.668955 -12.493142 1.7793531 8.071659 1.1111512 -8.215127 2.7458265 2.5152197 0.5246288 11.556682 5.6695046 5.747107 -9.796902 8.338009 1.6769181 11.441857 -3.1907992 3.7863953 4.53968 3.7493596 7.745906 5.869962 12.706899 6.3238344 4.7563033 9.954403 -0.50766385 4.202097 8.186269 2.7054758 -3.3059235 -10.268585 -11.794518 5.4917316 1.8703915 0.8763816 -4.377663 2.7326565 6.3552103 7.5480447 -7.327465 -7.1272063 -1.4218738 0.075199574 -13.905937 -5.6138015 3.6931727 3.2709892 10.642809 -2.0877106 0.67080116 5.0952997 -4.0624895 2.134607 5.6952167 3.701773 0.17263596 -7.07499 -16.279383 -6.288477 0.88326555 -10.149112 4.0410333 -9.402024 -5.3825097 -2.5310638 8.648908 -6.328123 -8.954345 3.324632 1.0612596 -3.9067876 3.7443862 1.3374617 13.149202 5.929244 -5.8176594 3.9106193 -0.50049627 -13.673174 2.3389816 -8.075999 0.42054188 -5.2603602 -8.563874 4.1994224 -2.4639719 8.3227005 -5.818585 1.0838257 -1.733567 -5.3989153 14.521866 10.855435 -0.35894653 -4.557566 3.9048712 -6.2827163 -6.7646337 -15.351699 -5.595913 -0.46788186 2.19331 -1.8069391 -9.092956 -17.683336 0.2830522 13.80085 6.2230716 8.163979 -5.9827857 19.766607 6.6329737 -8.162011 -18.57035 1.0037528 -5.566434 5.0389376 9.588212	Orthosphenic acid is a tricyclic diterpenoid having formula C30H48O5, originally isolated from the bark of Tripterygium wilfordii. It is a hexacyclic triterpenoid, a diol, a hydroxy monocarboxylic acid and a cyclic hemiketal. It derives from a hydride of a friedelane.
12313020	3.9686332 4.7189493 -3.3800356 -1.0654045 -2.806873 -1.1151907 -5.203639 -1.2622483 -1.351829 4.4792104 1.6443434 -3.547512 0.44338268 10.373442 0.38806602 0.69767 5.316933 -2.3337753 -4.1122484 4.9956822 -5.1699038 -3.292718 -5.7555 -1.6501677 -4.310396 1.2969624 -0.11038983 9.237232 0.67967975 -1.5949036 1.7356489 -0.4013042 -2.0831132 3.3493702 7.116686 -1.0893506 0.014018372 1.7377526 -3.6507244 0.12723385 -2.6425376 0.31523824 6.0325813 -1.0505593 -0.31022426 -5.457093 2.489082 -2.498543 -0.3838141 3.6349308 4.7769046 -2.0230403 2.0821202 0.5371444 1.629132 3.0916266 0.6264613 2.4526198 -0.8208791 0.7120582 1.1189911 -4.076747 -2.0037913 5.990668 -0.15832739 0.37577018 1.4196545 3.8108377 1.2155287 -2.320859 -0.86308706 3.6956928 -2.4560223 -3.8653393 2.2326207 -3.3048491 -2.5452847 6.7557306 4.7432356 4.579679 -2.0470135 0.2678173 0.849422 5.252697 2.0520556 -4.4571967 2.9702342 -3.7183948 10.024802 -4.3014927 0.19399342 -0.36492503 -2.0928047 1.3236825 -3.106925 3.6633263 -1.4689314 1.9607178 -2.6709156 -0.116907805 2.1707468 -7.01196 -5.057391 0.6453889 3.8554194 0.7551943 -3.2993853 -3.354147 -2.6439378 2.595093 -2.1646743 -1.0246544 0.1330336 0.043010533 3.3119662 -3.862343 0.4402918 -0.4930938 4.3577623 3.294909 0.5611664 1.5286536 -1.8378582 -1.2445049 4.0062594 -6.1754365 5.672477 1.6899354 -1.3707303 3.6880884 4.4944615 0.62241733 -7.8004065 1.0008343 5.2290072 1.4872587 2.7408276 3.4738173 4.8432717 4.0716023 -3.3933344 -0.9279883 -1.7624512 2.6295154 0.5976311 -2.6492813 -1.9423764 2.6005561 -4.0825233 0.33296183 -3.58802 -2.1954195 -6.353904 3.2819586 3.048948 -3.7255504 2.4514408 3.05446 1.4308879 -2.9886253 -2.5195754 1.401392 -3.5033607 -3.2247994 -4.8165374 -0.8816943 2.674077 1.1719168 -0.35778457 -1.6751785 -3.0431504 2.0576103 0.8874342 0.94832635 -1.8311135 -3.451893 -0.6001761 4.846427 -0.7835667 1.5364279 1.9766008 4.161327 -1.3597287 -0.9805125 3.5419776 -2.6958554 -3.23448 1.2305727 1.5480005 3.2900229 4.1293006 3.0253053 1.7124133 -3.3375504 -0.682934 -0.16287187 2.5165281 0.036281407 2.361669 3.0825074 2.600111 -1.6046017 2.982036 3.2266805 1.0208236 1.0139273 1.8005551 -2.2280393 0.82857794 2.950495 1.6316891 -0.23158363 -1.6504683 -1.4712005 0.29870698 2.2598538 0.28688174 -2.356282 -0.2551238 -1.0138729 2.0412407 -3.5091383 -1.722968 0.8090768 -2.786498 -3.1301644 -1.5684044 -0.969065 -2.341415 1.7352359 1.4457488 -0.10896051 4.4616942 -2.3891244 3.2331543 1.1408188 1.7893769 0.6842752 1.074876 -3.8524723 -4.1496263 -1.7761645 -0.9869739 0.8235653 -2.4008305 -1.1411884 0.040696427 1.4815633 -1.2058111 -3.6947515 0.76693577 2.9081497 -0.2286957 2.2969408 0.80064905 2.8766396 3.7103393 -2.5526521 0.393998 1.1899296 -4.020545 2.707922 -4.1101775 -1.9952672 -6.3578 -1.4537903 0.89964736 -1.6771897 1.4204481 2.0421836 -2.2562296 -1.6021671 -3.2462375 2.9345667 2.291064 -4.715667 1.6715459 1.4486089 -0.5096444 -4.5915275 -7.642565 -2.2374094 -1.6792649 2.6167839 0.8690493 -5.386504 -6.3498993 -0.9651942 3.3224583 1.9433633 -1.3323944 -1.0217767 7.0385838 -0.9442153 -2.6063116 -7.4104686 1.2609401 -2.7818255 -2.8687027 4.5775247	Gamma-muurolene is a sesquiterpene that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene which is substituted at positions 1, 4 and 7 respetively by isopropyl, methylene and methyl groups (the 1S,4aS,8aR-diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a member of octahydronaphthalenes.
56955898	1.9234623 17.809843 -11.38468 -12.916866 -14.284027 -5.065743 -15.720065 8.764489 -7.1711693 13.60166 13.192183 -18.70722 14.061353 26.697474 10.426343 -13.366396 12.357092 1.4045427 -26.072691 2.7194815 -4.4173336 -12.476542 -9.790864 -17.768614 -12.416036 2.877621 1.6754853 26.54127 -10.198399 -14.023447 -6.8361697 -0.26262 5.2036405 14.595639 11.542373 16.202003 1.5993599 11.332313 1.9647751 2.850978 4.4819665 -7.9890957 3.8491364 -17.30088 -10.686747 -0.9738357 5.8266506 -6.0844584 -3.4071693 7.364797 15.237477 -6.785429 12.242209 18.817402 6.935321 0.5977113 -0.5173284 -10.28625 -2.8132534 -5.8447733 5.113501 -12.325855 -6.654348 17.399118 -3.7758245 3.3425481 3.239526 5.9538965 5.0941925 -2.5104446 12.010168 6.437943 -20.690422 -3.2209792 -4.652712 -1.502656 -12.349452 16.495695 18.75303 10.981056 -1.9262986 -7.112837 6.0810986 13.153809 1.8608148 -1.0147305 3.4947698 -2.5018697 17.4695 -11.2286625 -10.03713 2.7362084 13.854038 -4.4141607 -3.4828532 9.72248 7.6328874 -0.58805287 -2.031286 -0.14979033 4.535356 -18.002865 -19.934534 -11.615315 -1.6401161 4.987558 4.4260435 -4.876097 5.2238684 6.5141287 -7.405213 1.9148157 -22.726213 -10.989884 0.34245944 -4.5059366 -3.021337 -1.4538128 8.049929 20.559229 14.81143 -1.2397866 -2.9131908 -1.0798056 6.880634 -23.778545 17.154242 9.815185 -3.9741046 11.776791 16.2396 -7.8079786 -18.097605 -3.8792164 23.067307 1.3524747 1.2644985 3.7294965 31.516558 17.72877 -13.333262 0.23463982 -6.1924214 13.953943 12.343625 -30.960854 -9.05724 6.0415397 -19.799059 5.826338 0.12014726 -6.3307347 -41.573513 8.120441 -0.1532599 -5.621137 13.63 20.466595 15.386383 -15.824542 -11.975031 12.578314 -4.8006344 -13.253454 8.778678 -5.443335 8.393182 14.794541 -4.71715 3.8220863 -1.4624505 5.650154 5.034826 0.32896617 -1.1235387 -6.3513527 19.494177 10.745595 -4.0910897 1.4439709 7.8723316 -4.027894 -16.836706 -9.051634 13.179401 -2.4860864 -23.444456 13.63639 5.0511494 5.8897004 17.321194 20.395407 1.161037 -9.454563 -3.0356734 1.9196551 13.171676 -4.486566 8.259264 -0.25082782 -3.673941 -8.295436 6.833682 9.221397 -8.259136 -1.1586943 2.9686255 -13.1247 13.088501 4.5964036 -3.2186625 24.487057 13.052245 -7.671327 17.14848 -5.181132 -0.61803555 2.8134425 10.080621 0.34336066 4.7569256 -5.915109 -11.839119 8.7647 -29.348486 1.4374883 11.736893 -5.825902 2.337917 -7.895693 5.0975823 13.118504 4.1346493 -22.79681 12.028055 2.5130105 8.817184 -4.665982 1.7597712 -9.615156 0.6211249 -3.1776514 -8.425386 -3.8058324 -4.7852273 -6.5886374 5.6275525 2.151998 -7.7566276 5.6547565 12.058248 4.775627 2.2591174 4.9123335 0.38363242 -5.374893 16.8723 -7.2391973 -2.8270872 -16.060081 0.74328643 -16.743853 -13.270575 7.2991233 -11.027669 13.113491 9.398684 -0.5820563 3.6210208 1.749404 -9.171024 5.1089196 9.345212 15.621754 6.3993874 -1.6895555 4.8869157 13.899456 5.6087055 -11.458704 -21.998995 2.5597937 -8.9508 3.2647026 14.1205 -6.0468683 -3.1187227 2.4016657 16.033133 0.33066714 9.591105 7.6866307 15.306918 -1.727247 1.3375807 -11.901685 10.852226 6.8087416 3.4467518 8.694991	Cytoporphyrinate is a doubly-charged cyclic tetrapyrrole anion obtained by deprotonation of the two pyrrole NH groups of cytoporphyrin. It is a conjugate base of a cytoporphyrin.
46224603	-1.701023 6.441451 3.9790263 0.043847505 0.5437268 -17.139078 1.6246042 -0.79571545 10.517639 3.4071314 -1.2444682 -5.0824695 -8.424275 7.046605 4.1481442 -1.9141626 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.277715 1.5369998 4.501811 1.5627033 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.094048 2.302013 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.9637346 -0.88776684 17.341629 5.356454 -2.3460994 8.077423 0.19299094 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910148 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.787232 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.5320797 -12.579142 9.675127 -1.3546339 1.2413392 -5.757953 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763276 -0.43349332 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377615 -0.15808362 8.469771 3.7748294 0.0046166927 3.1426895 1.8694167 2.4217937 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907014 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105325 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555674 2.2617521 8.380505 3.1322417 -8.042366 2.7388835 -0.36048096 5.4411435 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.770262 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.531041 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.3726635 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722097 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.5551091 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020586 1.73434 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227598 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704473 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.333713 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.534826 2.6707485 0.91417634 1.9342321 2.9497917 2.7416382 -2.8670764 0.35407656 9.595621 -0.3577093 -10.9333515 -4.861166 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.7707977 2.7140553 2.797403 -6.160923 4.8424735 6.7690454 7.316734 -0.25629258 -12.374178 -6.167197 3.4098482 -6.7199664 -5.118629 2.6092381 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616864 0.8222878 1.0412396 0.07725111 0.3658433 12.836651 12.810394 -0.45374638 -5.7179894 5.6334615 5.1078897 1.3326108 -3.0994263 1.2280666 -0.58584666 8.282788 -7.378695 -5.236898 -3.9954078 10.163039 3.6362581 2.6352985 -4.35616 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.2058125	Beta-D-Gal-(1->4)-D-Man is a glycosylmannose comprising a beta-D-galactopyranose residue in (1->4) linkage with D-mannopyranose; which can inhibit Leishmania major glycoinositol phospholipid binding by sera from patients with acute cutaneous leishmaniasis.
66070	4.393628 5.0979323 -3.1671364 -4.848483 -1.3605661 -1.4853424 -4.8339953 2.967498 -2.7478392 1.4773047 5.024449 -5.352477 -0.18259645 6.453461 0.4744979 -1.6205688 6.5522532 0.1560684 -4.227427 4.1741877 -2.5924761 -0.84520954 -4.286977 -2.4971297 -0.98948526 -0.019069254 1.2894722 7.106623 -1.7030209 -4.5541487 2.2025545 0.9405718 1.5119852 5.01604 2.9245315 1.9983677 2.5169523 1.5613029 -0.9058056 0.28535214 -2.4736886 2.4893048 4.7871566 -2.8665273 -1.7301209 -0.046999086 4.794202 -3.240022 0.5412389 2.5374322 3.866854 -1.5113534 -0.08481434 1.220748 -1.1705596 0.7448045 0.29961607 -0.9127071 -4.2285304 -0.5334257 2.171854 -0.85493916 0.49341083 2.3013515 -2.7106695 1.7323133 -1.2734363 3.4152606 -0.30014616 0.74496603 0.22773293 2.5631764 -3.284021 -2.2663393 -0.3603117 -1.6957445 -2.6622121 4.3513575 5.7675657 6.2078958 -2.9251463 -2.9398656 -0.6844922 5.65839 1.0002226 -3.693605 1.4087845 -2.8124313 7.7765193 -4.0631447 -1.4550142 -1.5707527 -1.8403566 3.380048 -1.2099463 5.4369693 -1.5433589 0.898915 -3.5414195 1.3087323 -1.107533 -7.0363092 -5.750249 -0.19076698 3.0110366 0.56310797 -1.931957 -5.874009 -1.2880734 3.974103 -2.6288273 -1.1219841 -0.725592 -0.5018219 6.174155 -5.247592 2.961208 2.457905 1.79148 4.6804547 -0.2979945 0.1488659 -1.9620085 -0.31820983 5.77657 -6.510868 6.9877877 2.2131832 0.5364843 4.376113 4.2655993 2.0719078 -8.977332 5.138731 5.8993115 1.2109914 1.5204358 0.16116184 3.9044669 6.6251845 -0.6027151 -1.964451 -0.66119367 2.4789267 5.24611 -4.875375 -4.244865 6.3149614 -4.7213874 1.366764 2.2011812 -1.48538 -6.2977767 0.9654828 -1.4588144 -2.708889 2.1578326 1.9540887 1.7600816 -4.8669486 -3.8036468 -1.3696377 -8.692563 -3.0557256 -0.12839249 -4.9557447 7.4322505 5.7185707 -2.5054665 -3.103942 -2.7361104 0.2190987 5.062061 -0.6376561 0.32127485 -2.9510589 1.466624 5.6363187 -5.50968 -0.15120512 5.882776 0.8149788 -2.7119565 1.4265231 3.1482458 -0.5136896 -2.8603728 2.4056265 -3.2417097 2.8737133 5.9646688 0.05357177 1.4292448 -3.3599977 -4.0360303 -1.1958065 -0.65104645 -1.7874264 0.73560566 1.3325452 3.3565211 -4.9316134 1.0091485 2.390401 0.61050767 2.4810293 2.3162196 -0.21342006 1.8757709 5.3939466 0.4885562 2.9135695 -0.028901435 2.4183052 3.2684822 1.3281116 -1.2893215 -0.678549 -2.0486083 -0.34160295 4.4992456 -4.4123583 -4.9178133 -3.8297286 -3.3697996 -1.0219686 2.4252565 -2.728676 -1.3992416 -0.6806834 -0.48921734 3.2420244 -0.34501895 -1.728595 -0.1572792 2.365574 -1.4036808 1.40087 0.7385123 -1.1938031 0.6657815 -4.64966 -4.9095745 0.39176312 -3.4357755 -2.6582882 2.5891511 1.7217007 -4.484149 1.5287715 2.9849892 5.448132 4.808767 -0.87608755 -3.0649765 2.0448048 3.6279476 -2.855307 1.3631524 -5.602305 -2.578522 -0.024064342 -4.35677 2.0750642 -5.247499 -0.88005024 -1.056379 0.20709544 2.0883415 3.2026014 0.6270449 -1.4338384 0.46628153 4.8236012 6.026889 -6.7439327 -0.50966877 1.9846972 -2.8650627 -1.8369565 -7.6196303 -3.67635 -3.8629668 3.5241542 1.6660211 -4.0847898 0.3723924 -0.5953694 3.291887 -0.47810873 1.7304455 -1.2349341 6.7692246 -2.7732065 -1.6128597 -6.922759 0.23961756 0.24817494 -1.2298132 3.6811743	Mepivacaine hydrochloride is the hydrochloride salt of mepivacaine. It is used as a local anaesthetic. It has a role as a local anaesthetic. It is a piperidinecarboxamide and a hydrochloride. It derives from a mepivacaine.
160521	-3.5407763 4.6045775 0.27983874 -1.9210732 0.28423545 -10.317171 -6.9063454 -1.1199615 -0.45781583 3.8181605 8.233439 -9.290293 -0.7345053 13.678103 7.7702203 2.4646666 5.9747963 0.060886696 -13.659053 8.662829 -3.5953732 -5.245774 -0.7284837 -7.7986927 -0.54238427 2.1828232 -1.3496323 11.678962 -1.3917422 -1.3759892 3.3778157 -3.0613966 4.373118 5.9948707 3.2920723 2.7700572 -1.511238 4.530428 -0.7007369 -2.6519718 -3.967068 2.485805 -0.11108691 -5.7109947 3.7093427 -7.178276 6.866673 -3.776047 2.8977122 9.040283 5.581492 -3.4027624 5.353471 2.143405 1.1854519 2.0967636 -5.596421 -0.7187978 -4.0431485 -2.9536865 -4.352584 -3.1701903 -4.1572003 5.248554 0.9268228 -6.2499704 1.3012443 2.0052104 -0.8578772 1.5188627 1.9749845 2.5188491 -0.8474207 1.6077365 -0.4071843 -5.390875 -9.774912 11.637959 7.3564262 5.9378605 0.8149087 -4.482004 -1.3885581 0.1442877 2.5463057 -2.5816116 0.034573704 -4.5750914 12.862984 -4.751349 -1.1081475 -4.859058 0.8965124 -0.5733209 2.0189168 1.8559444 1.4617503 2.2978299 -3.235341 -1.6022345 2.5518966 -7.865803 -9.599144 -2.1455748 6.071658 3.7202256 -1.4701555 -5.9119186 2.9864178 2.5469632 -4.7635336 -2.3134847 -2.1843357 -2.5768745 10.74693 -6.118846 1.0104691 0.49827734 2.7487435 5.7693744 6.340576 1.9805677 -5.8355346 -0.29871482 9.523349 -11.642578 8.1715765 6.493413 -7.031454 4.426432 2.5414548 1.7256646 -9.817251 2.2262585 12.316948 7.1345463 1.0251613 -1.3007121 6.7732763 8.961342 -6.855805 -0.9998417 -0.6321456 3.986407 11.490351 -8.735035 -3.305657 3.2238476 -8.501482 5.222281 8.324792 -2.25906 -15.097188 2.9986005 -2.8038387 4.9713907 9.9340515 1.8817122 4.6264286 -8.261085 -8.55386 0.3013723 -3.2831748 -3.6143653 7.512412 -3.2642574 13.071012 6.4594474 -4.577487 -3.0488636 0.57793707 3.4577038 6.251795 -2.6433406 1.4519069 -2.233591 4.8355236 6.156791 -5.3855577 2.1068318 2.8545392 -0.37528288 -9.238152 -3.6215994 5.435815 -4.2109995 -3.6552975 0.3455153 0.6727905 3.1952844 3.6068726 -0.44439477 2.0440369 0.8317512 -6.3606353 2.286613 4.295611 -2.9527435 0.8196828 0.32698625 5.215033 -6.528901 5.276032 5.588803 2.4829502 -0.5544329 -3.491909 -1.0958998 3.5375762 4.245921 -1.6907885 4.847081 -0.2901184 -4.241477 2.7014499 2.229387 -1.4632857 3.925028 0.87385416 -4.970716 4.764069 -8.00612 -4.882168 1.8381851 -6.816862 -4.892563 3.631925 -1.3385953 -0.05832437 -3.5987527 5.140477 8.608176 1.6304574 -2.4168537 -3.4509284 1.0155121 -0.9310516 1.8863606 -3.8014019 -2.8326294 -1.0078539 -5.7733226 -3.7884502 -0.44873095 2.2430344 -0.9754827 2.2435484 -0.5342996 -1.3220148 1.0132825 1.6448809 7.4533787 2.5006895 1.8436518 -0.96158135 -0.7761799 2.797651 -8.836484 -2.013211 -3.227434 -3.3170476 -6.907647 -3.941682 2.4007397 -7.4091125 -1.5862439 -0.09673535 0.8728992 1.6745315 3.4307745 1.6928837 -3.596651 -0.15082581 8.5472145 10.837495 -1.1751449 3.8921258 3.171589 2.9253345 -0.39529043 -10.466133 -6.6448126 -6.9594398 5.167813 8.361941 -7.473385 2.699034 -1.1081028 9.701684 1.5145612 0.3303971 -0.13211378 10.540688 -2.7075255 3.2942388 -6.9708676 1.4873388 -4.077499 4.4667215 7.4885635	(+)-isolariciresinol is a lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3-methoxyphenyl group at position 8. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a primary alcohol and a member of guaiacols.
122706168	13.911056 23.982319 3.6575143 -8.838072 2.0846677 -28.513294 -7.8519807 15.244002 8.422695 20.811192 20.859787 -18.558002 -4.095895 17.370548 6.263033 -9.05494 14.475827 -3.8254006 -37.423916 16.98259 -28.20326 -25.53157 -27.090727 -15.683529 -25.00713 10.183884 6.0830054 30.71492 -8.389795 -19.961872 -0.14102994 -0.0005543828 1.0818652 21.26002 28.643688 6.6443243 2.2916796 20.83765 -6.389855 4.988636 -19.321873 1.2448741 7.105059 -8.241761 -18.652966 -1.4699316 11.868749 -1.6690812 -6.0889874 11.66266 26.009619 -5.819065 18.230333 8.161988 20.293238 0.93776613 3.8097324 3.980424 -10.605759 -11.441462 11.403376 -16.971985 6.011594 20.819029 -7.1819315 -3.557087 10.7952385 6.7534614 7.549222 -2.9850066 -4.3699446 10.833312 -23.964996 5.7912574 2.9091735 -3.7063773 -21.276154 15.211104 10.290233 9.76156 -10.964092 -13.27831 -3.0417583 14.010074 4.6786194 -9.5053835 17.234913 4.6553164 26.528742 -13.114464 0.035658687 -2.8585682 2.0911543 4.9589896 -11.626485 6.1980247 13.759537 -0.6443038 1.2593235 0.46196696 9.965742 -0.071854934 -18.563505 -0.72749746 3.881666 0.86421496 -7.5519657 -9.493586 1.568829 28.688507 -26.606014 -3.1706247 -5.3467865 -2.151815 22.133041 -5.6850004 -3.1902485 -1.0851377 19.25364 19.346647 21.88358 -0.17286244 -28.827623 -3.5013945 17.940681 -32.2741 37.16576 18.957308 -7.058062 27.284971 15.8800125 1.9592985 -25.789501 19.277103 31.591951 3.9249957 13.962959 3.7749848 32.511723 22.231892 -6.1593795 -5.2105927 5.4942346 21.470577 25.648445 -23.632221 -10.455874 30.7321 -25.317642 2.6988332 11.466278 -0.1937088 -28.104366 2.757674 -0.40418935 1.2999585 23.828577 23.024132 26.728626 -13.379845 -20.237322 4.3165307 -27.102718 -14.335141 -3.2926993 -15.122949 34.160522 13.13596 -23.307503 -4.635634 5.0903296 14.992245 12.188108 -5.4614315 -1.4123453 -10.51742 22.118963 18.706255 -0.7273069 -2.8172925 -0.59033376 5.478737 -13.092409 -2.94056 15.669106 0.5926317 -2.7168825 -4.0739465 6.3078904 2.8111491 20.930866 18.93998 7.4269643 -9.61013 -6.172014 7.4174743 8.487859 -2.498196 -0.943213 2.0086453 -4.971467 -9.516784 17.508896 24.487253 7.8874116 10.046576 5.826954 -3.4626608 15.0311365 18.616295 3.5277596 0.35762852 -6.6763716 -1.3047123 0.046583064 13.718082 -2.0674207 3.0213816 11.130248 0.28534538 2.4021783 -15.211071 -12.5530815 7.8023295 -15.044415 -18.672384 -7.773969 0.67635864 0.36849195 3.0217075 -0.8749798 11.155196 -1.1480339 -5.957766 3.7452793 5.1590385 22.333557 -4.0044436 -1.207346 -12.573647 1.7155163 -2.2307558 -6.2431417 -4.7359962 7.8594375 -1.5634062 2.208596 -0.6737201 -4.9590397 -7.1083617 17.268602 8.818648 3.5963445 2.7800813 -2.9487453 15.904975 10.193034 -22.959942 -4.0844393 -0.91698587 -6.8818803 -6.151726 -6.650526 -1.9086546 1.6914263 -7.4633636 7.1683745 1.6473176 15.074171 -6.6971254 -1.3890748 4.794811 11.177353 5.3612843 30.68573 3.3896856 -0.6449309 -15.70685 -2.6475098 -3.2082512 -5.6535616 -11.169787 -8.04458 1.1256495 14.295771 -17.530087 -12.439258 -10.0223055 17.648977 -1.3457725 18.51573 -1.4474874 26.606796 -6.309751 -0.3305478 -27.86414 -2.0147135 5.9940133 7.4660177 11.8905945	3-oxochenodeoxycholoyl-CoA(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxochenodeoxycholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxochenodeoxycholoyl-CoA. It is an enantiomer of a 7beta-hydroxy-3-oxochol-24-oyl-CoA(4-).
91666385	9.53125 22.879885 5.2866855 -11.856955 3.5440922 -23.628683 -10.507778 13.731076 -5.2805657 14.18487 22.63821 -18.372639 2.4047441 5.171792 0.9566704 -11.274262 6.273426 11.857725 -34.089947 7.184728 -12.279636 -11.065311 -6.3789377 -22.630514 -14.727185 12.752497 -0.5415423 25.01309 -12.759318 -17.979942 0.3434539 -9.820517 -3.8529875 14.560284 29.011433 12.3353815 -3.7505648 26.691738 -1.6495042 8.385002 -6.759318 -11.860328 -4.2557654 -9.446439 -24.406702 3.009788 1.115789 6.447032 -5.019854 12.650104 25.101433 6.736972 17.571653 13.299997 15.6333065 -15.673633 -2.7006414 -3.65421 -6.790617 -10.502963 2.0483272 -22.634302 2.8128185 26.822096 5.250636 2.4680314 4.784511 -0.65231097 13.385563 -10.992873 4.8806653 1.052534 -18.409613 11.522308 -4.7446575 3.9158149 -15.216835 20.830898 7.8954086 7.235952 -12.823436 -7.6436763 1.3121113 16.287102 2.440397 -0.8361644 11.528427 9.54964 28.047617 -19.022188 2.954618 5.8481627 15.822542 -3.3122234 -7.04117 -2.3320863 11.093535 -1.5174798 11.219325 9.405274 13.080209 8.555493 -18.306524 -2.5001523 -14.764304 8.091662 5.569888 -2.3016684 10.007813 23.96959 -15.333531 3.6636531 -21.179745 -6.7606215 11.744293 2.4059184 -10.591316 8.035423 20.509003 20.546705 32.99146 1.3541584 -16.066326 -1.156595 18.592758 -42.87601 29.533318 31.927692 -3.895234 26.824535 23.235865 -10.744772 -16.930153 15.572271 30.093328 -4.2942247 13.75468 4.691264 32.346836 13.195952 -8.814751 -1.560633 2.7827523 12.291177 33.7153 -33.359142 -9.032156 33.725483 -25.382236 2.024972 11.558649 0.60841215 -28.360603 2.742185 -8.016806 10.570911 16.939022 27.566517 37.467804 -10.111663 -27.067287 6.6182947 -18.700377 -15.471423 19.275448 -5.2792926 26.073742 22.629246 -17.525537 11.940541 12.368639 18.858803 4.4620295 0.31358105 -3.6560092 -1.775734 34.352108 10.673603 -13.243072 -15.282815 -1.6304003 5.10455 -12.830337 -1.5529351 16.446407 5.194712 -3.6553323 -3.254068 10.873833 10.569522 10.211125 27.248543 0.56984746 -1.5559866 -2.2638805 8.762094 9.142278 7.99459 5.497348 4.1278114 -13.084016 -5.1850224 10.173407 12.612355 10.837342 -7.476659 2.1205127 -6.1612086 8.402134 6.532737 -8.181427 1.531823 8.568973 -13.862517 -0.5370256 0.9614734 -4.820599 -3.5569162 22.092007 -9.496393 -9.218813 5.5348325 -14.845258 11.290482 -38.159725 0.25267053 -16.167177 -4.025144 -8.413119 8.707368 7.6342287 10.392483 -5.5872936 -10.415791 1.764509 0.9549931 30.809826 -4.8801975 -14.5066595 -8.504268 -0.57636666 -7.255508 2.0742157 -7.8697543 8.467222 6.2852488 2.7020874 -5.0220866 -6.9269824 18.161722 17.75903 3.5878596 -0.08558035 3.4567022 8.167788 0.6960734 13.830776 -21.282455 -17.441998 -9.288436 4.7412443 -11.523658 -3.764162 -7.5917277 12.843096 -2.6434953 6.084964 -6.978118 16.908474 -6.7737503 -9.210909 -1.6371866 7.4664955 1.2954261 12.512306 31.058956 -1.9966184 -12.934498 15.912016 -3.9612305 -6.0067253 -2.8252432 -11.672585 -1.0798545 20.705942 5.2715015 2.9649987 -14.560148 15.218943 10.841136 16.274452 2.3961737 20.814182 -6.0761642 12.457031 -14.701715 3.406069 2.2213163 5.859191 11.862394	CDP-1,2-dilinoleoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-dilinoleoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1,2-dilinoleoyl-sn-glycerol.
24848377	2.6315053 10.01252 -1.2917583 -7.2609806 -2.2952566 -12.620157 -9.624444 3.4919717 -6.034154 4.6024265 6.859413 -8.337663 1.699459 4.4622335 1.541001 -2.99968 3.0518074 2.6674378 -7.5016026 6.6530957 -8.02938 -0.46105856 -5.046746 -9.792027 -2.9330742 0.01602811 0.15224954 10.847314 -5.1983256 -5.3280277 -0.26917884 -3.0459397 0.64131093 4.893284 2.9950101 3.6057787 3.2166216 3.8760605 -0.9837192 3.8121953 -5.6575584 1.2656714 3.8249762 -2.790968 -6.0524826 -4.253461 5.9178805 -3.0921054 -2.1190646 3.7010128 8.328188 0.1766882 1.654245 3.2834992 -0.07983385 -1.1814644 0.071486175 -3.6958895 -5.7888174 -0.50177264 -1.987461 -3.7848527 0.35557055 7.977178 -1.5878744 4.5886474 -1.0609844 0.2526852 0.53929615 4.203608 -0.70230156 6.6244087 -6.0403996 0.3378058 -1.8957157 -3.326981 -6.5932217 6.274559 4.8686647 10.444924 -2.431551 -2.6359835 -0.084272645 5.8897076 -0.440202 -6.877498 2.2279634 -1.8038836 12.320237 -1.9678521 -0.31105334 -4.729274 -2.2085385 3.282343 -0.99692756 4.0189924 -2.1163013 -0.19247076 -6.780681 -0.38866824 -0.36122578 -3.8221154 -7.2312274 -3.774458 1.5353423 0.75399244 -2.519412 -6.226269 -1.3640198 6.0076137 -1.9483904 -6.9726157 -6.2798486 0.012399696 7.711077 -5.9053736 4.1329384 4.8402457 3.7459118 6.8806853 2.9423532 0.8743017 -5.7127657 -0.21860482 8.817171 -10.799617 10.225982 9.646313 1.7174582 2.0308387 10.418834 1.230296 -10.432995 5.4074526 9.206284 2.813689 -1.1836402 -1.0732452 6.9070005 3.4752245 -4.7559996 -0.1217666 1.5090823 5.2637634 10.945299 -11.912454 -2.827647 4.1382384 -6.9360604 5.169763 6.979704 -6.2566605 -12.221133 1.7801625 -1.4562299 0.03848972 6.2408166 2.6615922 5.4901505 -6.5522094 -7.9418273 0.15586242 -6.099658 -6.932802 1.5961444 -6.212954 15.390703 6.3031425 -5.8460217 -2.5632153 -2.4890385 2.2557058 5.3806815 2.0926774 1.412916 -5.489712 7.505243 6.974819 -12.780952 -7.831295 10.443507 0.57294893 -8.011577 0.053416483 7.0877233 1.2057748 -7.140227 3.5811298 -0.33207437 4.808904 9.836811 3.5929446 0.6280496 -5.0840726 -6.0290685 -1.9373385 5.3585196 1.6644228 1.0124547 0.26765043 0.13337725 -9.086765 3.8829412 6.5145297 0.22137547 0.32293683 4.2216268 1.1304184 7.160128 7.4557066 -0.07026005 3.9727845 1.8702905 -0.34597313 4.7671995 3.6620228 -5.526232 -0.4568149 2.1556897 -2.3636825 4.581943 -6.740621 -7.35713 -1.5684423 -12.822673 -0.24005084 2.2767792 0.74110955 -3.7191296 0.84728825 3.4415815 7.928088 -1.1634817 -2.902932 2.5651202 2.7258294 1.3022363 0.50369847 -0.4127427 0.08796258 0.13994981 -4.7983627 -3.4078789 0.010271102 -1.6025484 -5.553257 2.0819855 0.15688178 -7.661987 1.9196017 5.930665 8.388963 4.2058334 -0.6407869 -3.7495182 -0.2793568 5.828816 -6.7650466 1.4605447 -4.049999 -1.3168962 -2.9033418 -6.673576 0.067815036 -5.007963 -1.3716769 -1.2110817 1.6512566 5.100588 2.892356 1.0957992 -3.3168802 2.5292623 9.699915 12.776327 -5.8882627 2.103921 2.3216746 -3.9656978 -3.046071 -10.009138 -6.896923 -6.9023905 5.726419 7.1181016 -3.216885 4.5363913 -2.0210824 6.0579185 -0.6461832 7.9841766 1.1797721 9.629087 -6.0619845 -0.501593 -9.346909 -0.19565675 -2.1218987 3.6954722 6.028651	Quinapril(1+) is an ammonium ion resulting from the protonation of the secondary amino group of quinapril. It is a conjugate acid of a Phrymarolin I.
53803570	-2.71892 2.56114 -1.1178908 -0.4998223 -0.07099205 -6.065331 -4.693994 0.3375719 -1.3729197 2.6555574 6.281912 -5.007605 1.1001482 8.418229 4.879644 -1.7849174 2.52504 -1.0566401 -8.433214 5.6617312 -3.9453783 -1.5103105 0.38620865 -4.657312 -1.922647 -1.9034994 -0.8114074 6.2459507 -3.6545763 -0.5231162 -0.3253258 -0.55726093 1.093558 3.78671 1.4003253 3.3008077 -0.1280815 3.7654448 -0.6504227 -1.418076 -0.4333116 1.0126615 1.1138215 -1.4736444 0.31254005 -4.1806307 4.5966616 -4.1860776 -0.31603512 3.9208164 4.026426 0.15065955 4.0826845 3.3652818 -0.72656316 2.610904 -4.2452197 0.30281475 -2.3644028 -1.2569017 -0.84039754 -0.47599936 -2.982207 3.3717194 -1.2470038 -0.1931864 0.37686527 -0.7205008 2.4246106 0.15343687 2.788689 -0.30742925 -0.18164617 1.1426784 -1.8944186 -2.1116555 -7.0045233 8.0958395 6.274698 6.6189537 1.2672216 -3.137764 0.34153998 1.1351068 0.39528257 -1.3245424 -3.7925925 -1.220123 6.4388504 -1.7099954 -2.3561084 -2.1851716 -0.26624718 1.4220636 1.6392148 0.2280568 3.8654864 -1.9610595 -2.1658206 1.375973 -1.4327211 -3.0867085 -5.0419126 -0.6225568 0.4603076 2.2250848 -0.6340966 -5.7753034 2.7753134 1.090078 -4.913036 -1.3992548 -2.4932237 -2.1426754 2.5898514 -0.9520296 1.0299011 0.9268528 0.14770345 4.803693 3.8070495 0.00605361 -3.0480177 -3.4821095 5.313621 -5.2503514 4.0765567 0.6666147 -2.409183 1.1228707 1.5490204 -2.0914958 -4.6221385 1.5046421 4.1496687 2.0526478 1.6489567 -3.0643063 2.5736203 3.9391558 -3.9268644 -0.35004672 -0.96028876 0.9290938 7.455764 -3.9700634 -2.31126 1.7888635 -2.9225276 1.5095325 4.2383 -3.1682675 -5.2513127 0.99943745 0.118581906 2.377042 2.020848 0.6899363 3.3358727 -3.3912497 -2.0080717 0.99490726 -2.6910486 0.3903951 4.4626865 -0.7685136 4.4054813 2.9219816 -2.0426595 -1.7587494 2.3464375 1.6331584 3.0225842 -1.7282661 1.8011789 -0.46036452 4.9825687 2.327589 -2.10219 0.54038906 2.1470506 2.5471077 -3.1958358 -1.4115759 3.9997032 -0.7156755 -4.7642865 0.6418096 1.2744633 0.8623783 4.38719 0.636413 2.3550065 0.72869414 -1.6796215 -0.3714287 4.5385756 -1.2988825 0.70510185 -0.6451802 -0.32523322 -5.0963984 4.4777126 2.7410998 0.4008137 0.6982901 -1.5259235 -1.07357 3.4102716 3.5023205 -2.4741118 3.187542 -0.09577913 -0.8896983 3.5608969 0.31636557 0.03898085 -0.02472192 -0.2029629 -1.6295853 0.516702 -2.5625913 -5.236686 1.3150442 -4.314371 -1.7378672 2.8689172 1.0892926 1.1051546 -0.8721132 1.0415381 6.845975 2.281094 -2.1925745 -0.80816156 -0.35799205 0.9215914 0.29516757 -2.8120959 -1.6165404 0.505338 -1.9764179 0.57374084 -1.3484885 -0.6610834 0.32830483 2.9852095 -2.082431 -2.456613 1.0085077 -0.7844071 4.1482706 3.0888112 -0.06378611 -2.6375475 -0.8660023 1.7352368 -3.948601 -0.106736474 -2.8634603 -0.5759815 -2.575493 -2.2180364 0.6227081 -4.3968396 -1.3528634 -0.44981018 1.4098023 -0.31443503 3.8125675 -0.119754076 -2.932463 0.3125348 6.022479 5.6634846 -2.2111335 2.8447397 3.5821495 4.0365686 -2.510686 -7.639752 -4.079401 -5.257 5.5661426 5.050345 -4.142315 3.589437 -1.5387137 5.379192 0.7663394 2.4652824 -0.53983235 6.4947596 -1.2886916 1.1803447 -1.4691753 -0.70097053 -0.60132515 2.5241039 3.759005	4-vinylguaiacol sulfate is an aryl sulfate that is 4-vinylcatechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups. It is an aryl sulfate, a monomethoxybenzene and a member of styrenes. It derives from a catechol. It is a conjugate acid of a 4-vinylguaiacol sulfate(1-).
136041714	-1.5647047 4.722522 -1.926886 -0.018208474 0.5124867 -4.9715447 -2.5190852 3.6023085 2.833125 -0.13635181 1.5749742 -3.6373603 0.574881 5.4899244 1.0382774 -0.9537158 1.2196168 0.98755103 -8.491358 3.1397154 -3.2718062 -3.7685966 -2.0993054 -3.9359174 -1.3179911 -1.2368131 -0.58267534 2.849848 -1.1303571 -3.583795 -1.1890638 -2.05326 2.774334 3.913948 4.0021806 3.6806276 0.6218051 2.1943097 0.913366 0.38772774 0.718588 0.33207548 -1.4229529 -2.8687384 -1.9069847 -0.1624394 2.3688745 0.34837732 0.054543674 1.2922256 4.5374 -0.9713858 1.6262152 3.8820927 0.19325303 -3.206381 0.1490774 -4.6787457 -3.458216 -1.2591813 -1.7193402 1.2667434 0.4780873 0.5567543 -3.1631734 1.4525899 -0.5988112 3.7439394 -0.86076874 1.478106 1.1057205 1.4993756 -4.015358 -3.1238086 -3.083699 0.0012591481 -4.12161 2.7359915 4.206509 5.569471 -0.27629372 -3.8207884 1.6342473 3.0463743 -2.0101206 0.20367357 1.4097588 1.508 1.2238377 -2.100489 -2.8747237 -0.78075194 -0.74981016 1.3303826 -1.8718317 1.5336838 1.1383182 -1.3399789 -3.3841832 -0.45713338 -1.0207357 -2.2909265 -4.8351717 -1.1946472 3.8870332 -1.8104584 2.9310184 -2.1585777 -0.53983015 1.6421516 -1.4957918 -2.9992278 -2.504827 -1.8824337 6.61508 -1.9376844 3.730739 0.007639006 3.361868 4.8728538 3.7544236 -2.342988 -6.5736303 -1.9258002 4.247307 -1.7912515 6.976638 1.6991577 0.37149653 3.636427 4.937786 0.030742377 -6.706443 3.249444 7.718755 1.6600816 1.3067319 -2.8327694 4.9280896 7.3333464 0.24706522 -3.706262 -0.50988626 4.929113 5.925225 -0.50021416 -0.8672433 3.619684 -4.242921 0.6569878 3.3594365 1.5226773 -10.575451 -1.4188166 -0.6673523 -1.2304884 6.5554223 -0.59537786 0.6689747 -5.391363 -0.90068233 0.8755867 -4.556007 -2.3953578 3.2505753 -7.100243 5.9541435 2.5285974 -1.8096974 -0.98049533 -1.6575322 -2.1604826 4.384275 -3.140179 2.903979 -1.1790123 1.6284992 1.4438202 2.3426821 0.6614028 3.3879597 -1.8970066 -0.77829874 -1.7120157 4.3559065 -4.4978895 -3.6865897 2.7855628 1.1334084 -1.1628648 8.031159 1.506595 -1.0147848 -0.6965264 -5.3519335 0.84319645 1.0428286 -1.8669736 -2.100455 -2.8933012 0.5462445 -5.9962244 2.583577 2.7089288 0.09654643 2.4853885 2.4007235 -2.5232072 4.7505045 2.9568403 -0.64573395 5.461346 1.9082835 3.3828459 5.9685874 1.7853471 -0.5420612 2.388203 -2.523095 -1.4485685 0.3049419 -7.387318 -3.4002435 -1.0455837 -6.1390734 -2.667923 2.4449222 -4.9436426 1.5873221 -4.042447 -1.64746 4.473968 -1.0262427 -0.6521444 -0.6991227 0.056215137 2.2002513 -1.0685866 3.1291342 0.62501264 3.0127316 -5.128763 -3.3728595 -0.43197405 0.7883236 -2.8188593 3.4491997 1.5501502 0.42648548 1.6817278 4.1787624 1.6393579 0.86475635 1.7441183 -3.1195815 1.8939364 2.3772829 -6.610083 2.3482957 -3.3187866 -0.39091253 -2.5583425 -4.1118593 1.997467 -4.1009674 0.6210607 0.28160948 1.5069712 1.5213516 0.9747577 1.8917533 1.9611815 1.5240945 5.7442036 4.7986383 -2.24983 5.0781384 0.1867264 -0.9424826 -2.7210617 -1.87591 -3.7719696 -2.442669 1.8898427 2.3112547 -4.1849008 0.6916929 0.3307913 1.8933363 -3.0807838 2.3516533 -0.53076595 4.5066686 -2.0609093 -0.18036984 -2.598352 0.03000722 0.30540457 0.46503055 1.6818241	7-carboxylato-7-deazaguanine is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of 7-carboxy-7-deazaguanine. The major form of 7-carboxy-7-deazaguanine at pH 7.3. It is a conjugate base of a 7-carboxy-7-deazaguanine.
122336	-0.41298217 9.93014 3.5663378 0.65494126 1.0925286 -19.349215 2.6553018 1.2975858 11.152166 4.093406 0.13784033 -6.088477 -8.729885 8.441385 4.411505 -2.359114 5.05819 -5.956091 -23.152658 11.479457 -5.947759 -13.6911955 -11.171829 -4.067545 -10.4255905 2.8530815 1.0623795 5.331822 1.2580023 -5.1432815 0.81862515 0.0052033365 3.7574737 8.279786 16.675154 0.32507157 -2.793761 8.894726 1.5066252 -1.1720533 -11.341485 3.8977234 -2.6588652 -0.015728138 -4.8718324 1.6134006 0.87805355 4.6945205 -1.0854044 16.44152 7.5059686 -2.6486764 8.050826 1.3489525 14.029033 -0.2570156 -3.6423204 6.810682 -4.3886614 -2.9188502 3.7926471 -7.426148 2.13171 6.9423776 -4.7721033 -0.096808836 2.2717032 3.4403317 0.027136026 -6.671024 0.739143 5.438933 -9.047492 5.112405 1.7831401 -4.271078 -14.354517 10.974061 -1.8736866 1.921137 -5.696821 -6.9958906 -4.517855 1.6105688 2.390031 -1.1415908 10.299269 2.2502942 6.651078 -3.89334 -1.3786491 -1.3775535 0.7690493 1.0762931 -1.4776275 -3.6690152 9.873379 2.4206326 1.7097306 -3.193356 8.940426 1.1437291 -12.935268 -0.88944024 6.9898496 2.9019468 0.86490244 2.0223384 3.1971085 4.3402214 -7.0320573 4.0749016 4.1020527 -2.0460274 13.407222 -7.9453917 -3.9991822 2.6970692 9.333831 6.5421705 9.587883 2.4583335 -14.213398 -2.36921 4.2975426 -16.499813 14.06213 7.9704533 -10.85621 8.13186 0.43699095 3.8761814 -10.474942 13.153001 21.10978 3.520357 8.003076 -2.6287754 13.4307 12.170245 -6.245592 0.64021474 3.1037211 3.636152 20.339403 -6.6618457 -7.475774 15.2256565 -12.085807 3.611577 10.412583 3.3397763 -10.833169 2.3191433 -1.2027392 7.2380404 16.6256 9.931705 16.947632 -4.887809 -14.80581 1.7384522 -8.950649 -0.6576385 4.8874364 -3.4457295 26.25632 5.5806365 -8.649856 -0.93214154 7.6900473 10.585977 8.3257885 -3.2532945 -2.9162722 1.2442619 12.154334 9.290618 -0.24425441 0.48200786 -9.605668 1.3222358 -8.907269 -0.5400489 2.8230429 -3.1412497 5.153708 -8.2867365 1.8623413 -2.1442702 6.11276 6.227032 2.7753787 4.4701076 0.0026846156 8.174643 2.3160894 0.41817132 -0.87165475 0.9206296 -0.9792206 -1.7640958 6.8857923 11.31612 5.6624994 0.32521045 -2.9156125 0.76779526 1.0946134 9.085496 3.1516764 -1.278888 -7.629607 -3.0047529 -4.5006843 6.589888 -2.2100976 2.6885102 6.658218 -5.6714993 -3.9546409 -3.2349524 0.16918604 8.615127 -2.923542 -10.108887 -9.020534 1.8460666 4.2496667 1.9870794 0.8812212 3.009691 2.1050193 3.2085998 -3.418627 0.09447508 11.154596 -1.2283454 -10.954527 -5.6642985 -3.6441169 -2.3747792 -1.8069178 -1.239414 9.093571 2.0858057 -0.3045087 -6.6095166 -0.6651348 -2.1803088 3.24227 2.9457657 -5.496478 4.7747855 6.287963 8.914304 -0.8910153 -14.20148 -6.362471 3.4612954 -7.022067 -4.686299 2.5613804 0.05740988 2.747662 -4.117025 7.9339356 2.1746078 6.829592 -1.862211 0.75540566 2.0695965 1.8543595 -2.389689 14.012026 14.418848 -1.2877126 -8.632151 5.371721 5.001527 3.2083244 -4.7019696 -0.5968822 -0.88318133 7.9823227 -9.068823 -4.1329713 -4.834939 10.232043 2.5233316 3.0054505 -6.1706285 14.24782 -1.7079104 3.654561 -10.990065 -2.9794726 -2.1235769 7.914367 4.7687554	Alpha,alpha-trehalose 6-phosphate is a trehalose phosphate. It has a role as an Escherichia coli metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate acid of an alpha,alpha-trehalose 6-phosphate(2-).
6440728	-1.0049793 4.0928283 -1.5435673 -3.288278 -0.22559151 -4.8501635 -8.505215 2.9568233 -1.7883444 2.317667 8.101927 -4.4806576 2.2591488 5.849469 3.1996028 -0.8957683 4.2866907 0.70606446 -13.241784 3.848286 -6.95798 -2.5456553 -0.72432405 -6.562061 -3.9100053 -0.7096046 -0.10893783 8.94746 -1.7822428 -5.2374845 -0.19622995 -0.7971083 5.0461698 7.2908735 2.9177964 5.608198 6.0637794 1.6010536 1.3681748 -0.97602665 -3.712404 -1.2474723 0.7726247 -6.007389 -3.0958354 -1.0624939 7.4712186 -5.9542975 -1.2808 2.2190738 6.239434 0.99324626 6.7454805 2.3994682 2.2441134 4.5062656 -2.694276 -3.2075124 -4.2604537 -2.7469692 1.4969414 -2.0688164 3.0276415 6.0930176 -1.7422273 0.24332224 2.1474683 0.8902344 -0.43329078 3.0168586 -0.589015 5.3423514 -3.489522 0.6739588 -2.063762 1.8776207 -3.9050453 3.2523441 7.8820567 6.065495 1.8468779 -0.5401436 2.7727683 1.9618504 -0.80857617 -2.278829 2.6243522 0.86297894 8.156857 -2.7303922 -2.4097228 -6.997767 2.5311527 2.029257 0.21624303 3.9860017 -0.5628176 3.3594773 -4.1680665 1.325405 1.6674184 -0.7048382 -2.5545022 -2.054673 1.1093714 -0.27204525 -1.7478992 0.46317074 1.559869 5.9937844 -3.6978233 -6.4619584 -5.594118 -6.6045547 2.2088938 -1.5522878 1.7971607 3.6936831 1.4358082 5.191859 2.8378706 -5.1841974 -3.4396324 -1.024436 4.067724 -5.160783 7.048523 4.740303 1.0975075 4.8438106 3.1833267 -1.9075241 -8.69001 4.02857 6.794922 2.7040284 -1.8001393 -2.5497775 5.995225 4.2484765 -1.3009038 -1.1189673 2.7560756 2.3768678 7.776508 -12.408903 -4.167326 5.420845 -8.1284485 0.60383105 5.2920656 -4.0073733 -9.76905 2.7958875 0.32087576 -0.36439794 3.1945066 1.6331859 1.6175154 -5.5176167 1.1515812 0.14681834 -6.100289 -3.1195312 0.81348765 -3.6815143 12.120637 5.3320045 -3.5489154 -1.834772 -0.6643767 1.1503686 6.099329 -3.249388 4.292066 -4.4320245 4.8243437 -1.3288437 -3.4362578 0.57895595 5.63039 -1.5440713 -3.1991878 -1.8724312 5.989666 -0.5750726 -6.96127 2.6313143 -2.2600203 -1.299731 9.654164 0.45940146 -0.6925646 -3.6173909 0.5770033 -0.27663198 0.6534543 -5.8079276 -0.24519826 -1.46564 5.0311112 -5.754127 3.5818892 0.52366704 -1.4516675 3.1643097 -0.8448901 -3.2623332 7.1497426 1.031398 0.38086504 7.2234435 4.078928 4.6424494 4.497466 3.6435373 -1.7708575 3.586094 -0.28345793 1.2452209 5.2444253 -9.618341 -5.207512 -1.8705684 -5.3358088 -0.4470073 3.1469207 -5.3410335 3.7885802 -3.0106566 2.7487764 8.579194 1.9999855 -1.1450706 -0.32429108 0.70922226 -0.22162756 0.9780667 -0.46324047 0.35124356 1.0804594 -3.458526 -0.87098277 0.8411424 -0.66656375 1.2917988 3.6676102 0.5085478 -6.1621776 0.07391118 2.8740668 7.081587 6.801639 -1.2214179 -5.348709 -1.1204311 2.7219794 -3.2605402 0.8918385 -3.834504 -1.4620235 1.2259398 -4.0088544 1.7372823 -5.754361 -1.991859 0.11387572 1.4905773 2.951579 2.0565562 2.2599044 -2.9703686 1.6204773 6.4020033 10.115721 -6.9699454 0.3453047 5.4196925 -2.772667 -0.09093566 -6.8344464 -3.4437847 -5.494957 5.2582617 2.7816925 -0.4321797 0.7046173 -2.6863074 2.7181437 -0.31343627 4.804691 3.6779888 5.106616 -5.9600196 2.403064 -3.866139 0.784528 6.8863835 1.137031 0.39993405	Diniconazole-M is a (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol that is the active R-enantiomer of diniconazole. A fungicide used to control a range of diseases including mildew, bunts and smuts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol, a conazole antifungal agent and a conazole fungicide. It is an enantiomer of a (S)-diniconazole.
71627189	7.045554 11.204593 5.2682157 -12.985364 2.7083254 -10.853882 -6.246282 11.75574 -8.446912 7.6256557 13.477185 -13.376057 2.986881 -5.5551896 -3.131028 -8.956148 -0.8970891 11.614865 -17.613525 -0.7389877 -10.470305 -6.285345 -0.31626457 -22.00738 -6.943016 12.520267 0.22640228 16.211185 -11.921705 -10.963756 0.7220222 -9.553166 -3.071748 10.241113 14.848304 10.662348 -7.6043177 25.10333 -3.5385 12.15656 -5.754297 -14.988649 -2.3009908 -7.2456656 -18.77966 1.2521341 -2.759182 5.7761464 -3.107051 9.681879 16.427835 6.328356 11.894302 10.535417 10.391549 -13.962095 2.2490678 -3.7197635 -1.9600399 -6.343357 -2.28123 -19.595665 1.5124213 22.971867 11.033704 2.336797 0.46630245 -3.2954922 9.956017 -4.4250216 -0.037114263 -1.5450517 -10.709546 10.553985 -4.5492983 1.420078 -5.4746404 11.560317 3.7527962 3.5828671 -11.63328 -4.254497 0.030122235 11.350368 3.2698557 -0.18750276 8.260276 7.8667073 22.654964 -11.828745 4.4833655 11.014007 11.518958 -3.1204154 -1.3302643 -1.4230653 7.2437563 -1.499096 11.844559 12.361305 11.325077 8.734068 -9.772838 -1.9471253 -18.794615 7.6880455 3.6546297 -0.5418337 7.7114954 17.79134 -9.307347 7.773847 -15.571855 -2.5682073 3.8356576 1.7923794 -4.9778676 5.2436976 12.403663 15.531044 23.460999 4.953568 -13.511352 -1.2970963 9.040982 -29.228134 15.526808 22.05377 3.1839087 14.455565 21.02318 -12.242536 -8.552266 9.216082 15.058113 -3.8974886 10.028741 5.501133 24.981964 1.6984662 -11.217859 1.4112607 -0.7535926 8.934241 21.151106 -28.918833 -7.4344125 21.928883 -15.774491 2.672157 6.4467382 1.213486 -14.639574 2.956803 -8.517575 7.6117926 11.48669 20.893656 28.380003 -2.5196674 -20.073353 5.5449777 -11.599827 -13.924615 14.251232 -0.15067498 11.867387 17.208355 -12.358109 13.745396 10.036889 17.072954 -2.2952204 1.7749112 -5.1119723 -2.2113743 26.290586 9.533207 -18.30178 -22.4114 1.9032882 3.538687 -9.2021475 1.8522068 11.996335 7.7499733 -3.244758 1.5792062 10.0755625 15.521128 3.5887518 25.937153 -3.365548 -1.0950643 -2.2623115 1.6700549 4.734603 12.164341 6.7682858 3.245979 -15.289735 -2.2210221 7.8399963 8.385988 4.5127215 -11.5404825 2.1027317 1.2902352 2.377704 4.122094 -9.291272 -2.0337958 9.1605015 -16.814678 -0.36160177 -2.4722788 -10.567297 -3.4485676 19.74217 -5.053369 -7.4831505 11.019604 -11.339297 9.911687 -33.28189 3.1175292 -9.214714 0.58883554 -12.285629 11.702825 1.94016 6.031724 -9.6710615 -10.037447 2.7573328 1.2879885 23.63271 -1.8903948 -8.533655 0.09522246 -0.7746924 -4.3320217 6.1502423 -6.2805033 7.263989 5.9894266 3.8529184 -2.9713912 -5.6138024 14.798682 11.542912 -2.4705777 -2.128783 1.3793387 3.661494 -4.8398457 11.461079 -15.006838 -11.830966 -7.754239 4.718512 -10.144086 -0.07796049 -8.707506 12.178919 -1.154832 0.109291956 -11.1620655 14.011936 -7.166734 -9.307089 -5.43931 5.3316956 3.1925519 3.751436 22.823853 -6.668932 -11.260002 13.529152 -6.343381 -7.4641814 -2.5380561 -8.263418 -4.393727 16.207945 7.449443 4.340464 -5.896391 11.169039 9.818022 16.85891 5.3494983 11.581519 -1.7957996 8.62525 -12.066696 7.994831 0.65545344 7.6141415 10.687904	1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate.
52923443	6.893735 10.186182 4.8258224 -14.038809 8.513149 -11.607363 -5.121698 13.003657 -9.784933 6.982318 14.601516 -17.255512 3.1937563 -3.450094 -3.3143492 -10.381505 -4.669629 12.173786 -22.717724 -0.7244047 -11.813079 -9.639008 -0.19934067 -25.191366 -8.407312 16.684614 -1.0698519 19.585201 -13.32821 -13.766231 1.3415065 -11.466462 -3.408797 11.516569 15.413566 12.939634 -10.666348 33.237232 -3.8589597 14.689115 -7.6834974 -17.512743 -3.7298696 -7.577325 -23.59057 0.24407327 -2.156558 5.261468 -1.0346164 10.578349 18.243801 5.455854 13.903309 9.361324 13.790289 -17.284466 3.4880972 -4.254521 -1.9579883 -8.158624 -3.4076262 -23.508163 4.155626 26.286863 12.197352 2.9688234 -0.5530906 -4.477067 10.270776 -5.040148 -1.7747076 -1.9934604 -11.610015 14.681423 -3.3762743 2.6233208 -7.1296024 12.431698 2.9640102 6.0537133 -13.881071 -3.926356 -0.42681915 13.122787 3.6235642 -0.36738065 11.012195 9.301317 27.036901 -11.916654 3.1230252 13.771539 13.81112 -3.5505807 -1.5861977 -0.69412553 8.809441 -1.6638674 14.179332 16.688677 13.091537 11.056365 -9.011525 -0.9632783 -23.36789 9.529813 5.00541 -2.141983 9.251192 23.43449 -12.071073 10.263161 -19.511074 -2.811325 7.012136 4.537942 -3.6605844 6.9526725 12.982596 18.169172 26.800482 6.2689238 -18.248833 -0.9626851 8.64155 -37.74687 19.84044 26.107403 5.0311947 16.853624 24.44752 -15.891096 -10.001587 10.532807 16.022572 -2.082096 11.882917 7.199188 30.325043 0.5258925 -15.1477585 3.3018794 -0.2762565 9.629835 27.102343 -32.44931 -8.06541 26.705946 -18.807522 3.3978577 9.866506 1.1929519 -18.065605 4.669655 -12.848254 10.761664 12.777742 25.12349 34.13835 -2.146876 -21.070305 7.2682962 -15.5451765 -16.786654 18.45839 0.26795483 13.434223 22.192337 -11.744407 17.271301 14.175468 22.324467 -2.3754954 3.1852264 -5.412325 -2.6383243 34.399185 10.87428 -24.901405 -28.440441 3.2112489 4.317654 -11.320339 -1.8054962 15.657668 9.893864 -6.7244887 3.7438812 10.033455 18.267506 8.364496 30.635054 -5.3396506 -2.3012307 -2.015056 0.80866385 1.8720384 15.727811 9.058716 4.0249267 -18.365088 -3.7339602 7.6812773 8.15229 6.858959 -13.478582 2.1328626 0.75261986 1.751131 4.7822986 -11.100898 -3.7809408 9.470586 -18.808023 -2.7874882 0.21349901 -14.2561245 -0.31994158 22.977806 -6.5626388 -7.8435345 12.540127 -12.643783 8.859787 -38.557114 1.4475663 -11.756565 0.1889069 -11.808088 14.587862 3.4827452 7.591915 -12.766877 -12.849554 3.9550195 2.255171 26.872046 -0.15841016 -11.109535 2.4656143 -1.2398105 -4.943234 8.430619 -7.7699394 8.724108 6.237164 5.421772 -4.2446094 -6.317603 15.226622 10.43121 0.5194764 -0.7661171 2.035893 2.940462 -4.440668 11.40889 -17.37325 -14.152953 -10.261241 5.8166428 -12.574639 -0.18747294 -12.0848465 17.674044 -1.4282093 0.3087804 -14.763673 15.992099 -7.6400075 -12.346246 -6.555175 7.456263 4.6090965 5.5039835 25.353153 -8.882585 -13.555756 15.428866 -9.197054 -7.5872326 -5.642261 -9.64243 -4.9663243 18.424097 8.0721035 6.667959 -4.477626 12.021502 9.167536 20.422422 7.318206 13.727275 -2.674636 11.545476 -17.277315 7.1205487 2.6588132 10.117095 13.373319	1-docosanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are docosanoyl and hexadecanoyl respectively. It derives from a docosanoic acid and a hexadecanoic acid.
5311221	1.1886094 8.160507 0.15087393 -6.0761743 -1.586391 -9.36673 -6.425193 3.5245974 -3.8549528 5.6630726 5.101888 -7.762548 -1.4262191 5.432694 1.6782786 -0.6114242 3.2296617 1.8050239 -12.849148 4.7566924 -6.640842 -6.3729105 -2.614612 -9.918735 -5.1092544 4.783783 2.3304331 13.4258995 -2.498837 -6.094307 -0.16540125 -4.8828526 -1.7314463 5.72021 10.743274 5.452381 -0.48352513 7.598493 -3.9390085 2.6623201 -4.9152355 -2.6750643 2.293506 -3.1659043 -9.423709 -1.7135239 2.8139818 1.6983262 -1.3000481 8.71262 8.342878 0.6948134 6.298302 2.3122642 3.5615115 -3.791447 0.46530348 0.15627918 -3.23654 -2.426894 0.9885852 -8.229128 1.5989151 11.258377 0.4032809 -0.5832756 1.2229757 1.6156696 2.5682592 -5.5902677 -0.46554947 6.235067 -8.234147 3.290815 -0.62730145 -0.84294766 -6.886586 10.269335 4.2123885 6.0696836 -4.0249753 -3.025344 2.0299942 4.7545156 1.2710267 -3.8361597 5.0145736 -0.5322433 12.107229 -6.0127845 0.68317854 -0.95628417 4.929462 -1.1305081 -1.4111941 1.4907709 0.11174506 0.6005574 -2.751399 -1.063172 2.8192918 -0.37394178 -7.704544 -4.313958 1.0626743 3.661125 -2.8250246 -2.4964142 1.724209 7.558068 -5.157983 -4.017248 -7.7164154 -2.1928663 5.136114 -3.787168 -0.22764379 6.3762565 5.097704 7.748023 7.8542194 1.3545641 -4.645735 -0.6154986 7.5703254 -16.392563 9.991425 12.102811 -5.3403416 5.976101 10.555498 -2.1566896 -10.263173 4.897924 10.822343 -0.06470539 0.93448436 0.15373206 10.794078 6.0733013 -5.87142 -0.33272418 -0.4700427 5.3288145 12.2682705 -13.168259 -3.658848 7.9673805 -9.616779 3.0152934 6.07521 -2.6100624 -14.322901 1.9664819 -2.0104005 1.6993562 7.5488687 7.593655 12.705341 -7.8706937 -12.796672 1.4859492 -4.308468 -6.847786 3.574847 -1.1734226 12.5244 8.246461 -7.013582 2.1998672 1.50035 6.5098286 2.6656249 1.9117403 -0.28680784 -2.8653579 11.212892 6.8087897 -9.963583 -6.432124 4.913634 1.2874973 -8.778388 0.9666264 6.895064 2.1443892 -4.2085686 0.30360916 2.319119 5.972363 6.3116937 9.572535 -0.1439993 -3.7935445 -1.0608015 3.023883 5.0275 5.68565 3.3088627 2.9879017 -0.9503348 -3.0982282 4.608939 5.341885 4.3643417 -2.591138 1.5919316 -3.3108306 3.8987303 2.822908 0.5366936 2.7972276 0.68744797 -5.712854 0.79986906 1.35836 -3.343789 -2.2434173 4.4683213 -6.0395517 -0.15518504 -0.8946766 -5.9416904 3.6378663 -14.808733 0.04203289 -3.7590663 1.9106481 -3.264678 2.0104556 6.434547 5.198106 -0.9235043 -4.4593234 1.613228 -0.0915913 9.343917 -0.8562016 -4.531807 -4.502215 -2.853771 -2.0728698 -1.0822048 -0.46004826 3.6788683 0.60804397 -1.1318699 -0.5337231 -4.8418875 3.8519561 7.6895804 4.351299 -1.5224607 2.0733125 1.4573681 -0.4119006 8.989069 -7.251732 -5.7607684 -2.4013667 -0.46577066 -5.1844234 -3.5224984 0.6038884 0.49616203 0.8453791 2.6026275 -2.9249399 6.6024256 -0.7176665 -2.6529756 -1.8371222 0.42332053 3.1137774 9.866657 6.788033 0.48405927 -1.9500964 2.7689085 -3.4781342 -6.691919 -2.120337 -3.4608371 2.8640704 7.6365743 -1.1763284 -0.3650944 -4.341421 8.498366 2.329123 3.6075153 -0.11813052 12.071684 -4.1935534 1.5858314 -11.456695 2.8471103 -0.76067865 2.732629 6.7134085	Latanoprost is a prostaglandin Falpha that is the isopropyl ester prodrug of latanoprost free acid. Used in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an antiglaucoma drug, an antihypertensive agent, an EC 4.2.1.1 (carbonic anhydrase) inhibitor and a prodrug. It is a prostaglandins Falpha, a triol and an isopropyl ester. It derives from a latanoprost free acid.
53483952	-1.1829923 4.8939123 -3.3189807 -3.4430861 -1.6024269 -4.6896586 -7.621049 3.4868684 -1.4994663 1.266749 8.099819 -9.114664 1.336748 15.118041 5.901829 -3.583854 5.655113 -0.3962698 -11.647384 4.9736032 -2.8537607 -3.205909 1.6484203 -4.5478053 0.7029952 -0.7985665 -2.5567784 8.990844 -3.176361 -5.5346336 -0.003620565 -0.16403721 4.163103 5.5290527 0.08929982 7.2194242 0.9199384 2.5815384 0.71169174 -2.2463033 -0.45303807 3.4130964 1.1830642 -9.593298 0.75892645 -3.6659253 10.0141735 -5.429063 3.2104013 5.3916483 7.119517 -2.8548698 3.1943386 5.2593102 -1.8763477 0.3630628 -3.9082875 -6.9048724 -4.878975 -0.1693233 -2.0818698 -1.6344656 -2.63269 2.0413527 -1.5577836 0.5420582 -0.66295314 3.8792071 -1.6037178 3.352189 2.992431 0.5375846 -2.1892605 -1.3827826 -2.275379 -2.5070782 -6.73156 10.297504 9.179533 9.750149 1.7693243 -3.6867304 2.7922416 1.417432 -1.037992 -0.966775 0.46738902 -4.84661 9.687377 -4.461566 -4.137218 -6.0643387 0.34907982 -0.80097306 2.0616276 2.7307272 1.3076975 2.4755802 -4.5200605 0.8415246 -3.849849 -9.624926 -5.931371 -1.8332766 3.9610636 2.136219 0.9519144 -7.3603444 3.4582157 -0.21696205 -3.6978896 -2.1842737 -4.0259576 -3.1568968 6.851489 -3.9336782 3.4007013 -0.35127494 1.5245765 6.2545495 4.034365 0.41830188 -3.5008745 -2.9136484 8.692093 -8.88485 5.9496207 3.1536355 -2.487411 2.087894 5.180947 1.7036663 -9.042364 0.5377474 9.24729 5.1097474 -1.8943567 -2.8244755 2.5583594 10.309505 -4.1136665 -2.2388635 -5.1859927 3.8967097 11.09893 -7.7710714 -2.0137885 0.9343168 -7.13266 0.949369 9.122258 -5.5094714 -16.690414 3.4853125 -2.5316432 0.32458663 3.8797832 0.70352125 0.120230705 -10.365212 -2.4430861 0.10145556 -4.352769 -3.1602592 9.517659 -2.8663585 8.894876 7.1539965 -2.5838683 -3.2185512 0.2410145 0.9649309 6.4874997 -1.2622436 2.3877468 -4.0448346 5.495028 2.4870093 -4.0944653 1.6018839 6.9603496 0.4131077 -6.614995 -3.0410154 2.4751563 -0.44203866 -9.2167015 5.6861777 -0.4142201 1.3130406 5.086975 -1.5213424 -0.58635116 -1.7812378 -6.1275277 -4.253621 1.2567751 -3.419208 -1.1374124 -1.0890154 1.5723605 -8.015169 1.2871351 3.2550173 -1.6648926 1.7962976 -0.8146713 -3.640901 6.785839 3.1562047 -2.1094687 9.436174 1.6380701 1.9665654 4.166103 0.6276906 -0.38803494 7.2867856 -0.5245971 -3.752959 2.1937258 -9.897631 -7.799492 -3.2976887 -7.396859 -0.8989828 10.4633875 -4.8599005 2.6285958 -7.1048594 4.7805295 13.427993 3.770385 -4.6037445 -3.1820562 -0.8833423 -3.2448206 0.88240457 1.8064817 -1.7907926 0.3037195 -6.812273 -6.2947173 0.037509426 -1.3627628 -3.631066 6.0757113 0.15192334 -5.5959287 1.0463197 -0.25515956 6.7973876 7.1805487 -2.207796 -3.7511306 -0.35161188 4.0697274 -2.99989 0.94317925 -9.599401 -0.41499937 -3.843467 -7.1379113 6.30602 -8.729473 0.6297072 -2.5571957 -0.14109935 -1.498723 6.48154 3.2203193 -3.5217764 1.961006 9.467106 10.377707 -5.948449 5.256557 7.471002 2.3136983 -1.813218 -10.55205 -7.967536 -6.8806205 9.620323 5.32693 -3.830818 4.3862514 0.5214187 7.3034005 0.50443417 0.3765191 2.052968 7.5884705 -4.960162 2.623938 -5.4762516 0.7447939 0.8239076 -1.1600577 5.9807844	Nigerapyrone B is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 4,6-dimethylbiphenyl-2-yl group at position 6. It has been isolated from an endophytic fungus, Aspergillus niger. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is a member of 2-pyranones and a ring assembly.
129626752	-1.9404879 5.429497 1.8712339 -0.96802026 -0.3589726 -23.581593 1.1932629 2.664302 10.960836 5.8920517 4.9318924 -5.90533 -8.953774 5.0324016 6.6611648 -7.1446524 0.93365556 -7.407812 -22.614405 11.931277 -11.122769 -14.728373 -10.074552 -7.047852 -7.5047297 0.37058285 2.8899055 7.4517894 -4.0418873 -4.6677933 -2.101909 -3.8741636 1.4466182 11.350851 13.5083 2.378577 -5.442114 10.864433 0.9567628 -0.5306752 -8.731334 4.7856913 0.8019082 3.8567104 -5.1131105 0.05507522 3.3179162 1.934337 -5.59601 19.122162 9.274324 -1.4892683 12.659032 6.3357096 12.080203 2.6492229 -6.7145505 8.083909 -6.1983023 -2.9361885 6.9981804 -5.5248194 -1.1334598 3.0843768 -9.928689 2.131155 6.4457154 4.1327767 2.2006743 -5.668771 3.4014432 1.6133417 -9.261337 1.7887034 -3.4656909 -8.899166 -20.125818 11.929455 4.1239595 7.1248245 -7.3676214 -10.127878 -6.3817635 3.392945 4.1121845 -3.6356096 2.1184218 6.273809 8.229545 -0.6388802 -1.3948035 0.61017954 -5.095623 6.413996 -4.0886064 -2.567155 14.694219 -1.7062664 -1.0272563 -1.7321789 4.0200953 -0.5291142 -14.807263 0.99790615 6.982332 2.2368457 -3.5430992 -5.300624 2.4639747 4.5328994 -14.287885 5.029997 3.4232318 -2.0548432 13.856847 -5.3480253 -1.4412973 4.9779654 8.086825 11.933934 12.22639 0.7336805 -11.685215 -9.666665 8.874599 -17.158487 18.25178 6.1894226 -8.787334 7.9647675 2.068372 1.4165769 -10.279267 16.13835 16.905901 4.032446 10.269776 -4.996755 14.563961 12.676852 -7.8939586 -1.3493836 1.5591209 3.2380893 23.521475 -6.300449 -6.856223 16.041822 -7.947879 -0.42045045 9.008882 0.6027249 -4.3616295 -2.3192775 2.203967 5.539417 15.869023 5.6009994 16.000072 -2.253427 -17.3507 1.7173332 -10.537372 2.8380032 5.086066 -6.5228543 24.16452 6.300334 -14.745605 -0.9105698 11.336846 11.115986 9.114274 -1.0031283 -2.7506351 1.1499687 15.408578 15.87144 -1.1214519 -2.8712099 -7.433044 8.7538 -10.9982815 0.4506219 0.93017036 -0.68832684 1.2851275 -4.5627694 4.470964 0.8246889 9.1827345 8.785103 5.6468043 8.459308 -2.0274644 1.9031153 6.057124 1.8392721 -0.2471134 0.25644353 -4.654629 -8.011314 9.099323 16.188791 5.677663 2.283121 -0.29467496 2.0806475 1.9246814 11.208777 -2.616899 -3.2001648 -8.39583 -1.6668957 -1.8146425 6.4718223 -2.2215202 -4.151684 1.3008552 -4.105149 -4.0086827 -1.0731769 -5.752043 8.888408 -3.686244 -11.302117 -5.965177 5.2631626 4.094759 5.062537 -0.23082878 8.235899 2.0562901 2.4799113 -0.4537994 1.5559409 11.410214 -1.6656258 -13.404632 -5.974017 -0.29955098 -2.6611805 -1.7156982 -2.4238837 5.4230013 2.0065517 7.3131037 -6.8866296 -3.997184 -3.2055318 2.720683 5.1941752 -3.4565678 5.059647 0.5457442 7.449595 0.89528865 -14.556819 -3.054006 2.3022096 -3.0731962 -6.388874 4.2567973 -0.119856924 0.7785162 -5.712438 3.563597 8.308031 8.672889 1.5827224 1.4913082 -1.0356979 3.8591049 8.41998 17.051937 9.56152 1.2474985 -7.539062 8.360663 3.4192219 -3.4345603 -4.028305 -0.9853164 3.3970475 14.171506 -11.654113 -0.30581564 -4.4632416 13.702139 3.729968 12.668906 -8.0217085 17.663399 -3.4325073 2.839977 -14.700136 -4.7886124 -3.7552965 11.613848 4.4876876	Chondroitin 4',6'-disulfate anion is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin 4',6'-disulfate; major species at pH 7.3. It derives from a chondroitin 6'-sulfate anion and a chondroitin 4'-sulfate anion.
51081	1.7801611 6.407115 -5.055541 -3.4195843 -0.7116511 -5.0324416 -10.525526 4.4452133 -0.60490996 0.56873745 5.07593 -9.187835 -3.8125498 12.74461 0.05127564 -1.2263253 8.556431 1.4741971 -7.9940977 6.732868 -5.9172754 -0.18224928 -5.0167103 -7.4620624 -0.20532854 -2.3546422 0.47882062 8.348277 -3.5498533 -4.184618 0.8940233 -0.76395804 2.3178737 6.244063 1.3257585 1.9454687 4.8470864 3.553648 -2.196284 -2.3035944 -2.9125645 0.96253353 2.556271 -3.770669 -2.0009215 0.7991911 5.296954 -5.25737 2.192918 0.25289553 5.026675 -0.8871418 1.7595515 2.5256793 -5.15432 -0.71538436 -2.8623486 -4.6470413 -4.8486714 -3.5300653 3.37921 -2.1005583 -1.9524843 4.2733507 -2.4211857 1.3264573 -0.24133062 2.073531 0.062339604 4.2642775 0.3857581 -1.6963847 -1.3117398 -2.3083274 -1.95488 -3.0952563 -0.17223601 9.144879 10.752264 7.6200647 -0.4730777 -5.6386952 -0.27774125 5.3429046 1.7136793 -4.5344524 0.51286376 0.5510149 11.798855 -6.7677093 -3.660432 -4.4677806 -0.7635685 -0.5349148 -2.9573917 5.567264 -1.5334148 -1.474073 -5.8757057 3.7406616 -1.9157661 -6.48311 -6.5946937 -0.37490925 1.6070721 2.158888 1.5779033 -2.4350145 -2.859728 4.5041747 -0.69328445 -0.59015685 -1.928266 -1.1195376 8.547224 -5.425004 -0.95056856 3.305039 4.958692 7.122976 3.2670863 -3.186731 -5.3040977 1.8525385 5.3972816 -5.331861 9.501247 7.4188266 0.760262 3.8447611 5.3350363 -0.39433068 -13.0542 6.800766 11.391929 3.9913106 1.9843773 -1.5033324 3.995867 7.9870386 -2.2484422 -0.23911351 0.40113106 3.5443838 8.296752 -5.547055 -6.195496 6.829702 -4.0108514 1.7909726 5.0211835 -3.3325567 -8.185244 0.91100574 -3.1509728 -1.1695213 5.047038 3.5315917 3.9769018 -4.7106543 -4.3135123 -2.8646894 -10.050598 -3.143008 1.875873 -9.005147 11.602089 3.3601751 -4.712215 -2.619043 -0.51091176 -1.4138559 9.371921 -1.7579745 3.0951183 -0.56177044 2.7475657 3.8533375 -4.0329585 2.9648585 7.1494937 0.009106517 -3.6966078 -1.3407124 5.9880304 -2.184601 -4.1776466 5.5769076 -1.1105169 3.6666505 8.695202 -2.528812 1.3125712 -1.4005903 -4.5753174 -1.6248829 -0.21975984 -2.2672822 -1.0056008 1.986858 5.14419 -3.6827874 -1.3534051 0.64486367 -0.66072476 5.123357 3.9327185 -4.8993726 4.178595 4.5517974 0.1036834 3.855038 1.5259811 4.8067107 7.408964 0.14766258 -0.2259283 -1.8511716 -5.8871636 -1.2879424 4.611315 -7.378388 -8.019466 -5.6603913 -7.447382 -1.9648741 2.144014 -3.5739665 1.5059667 -3.0055256 1.4575826 5.8937063 1.8326491 -2.1352057 -0.030847691 1.8744857 -1.1525068 2.686671 1.0207913 -1.0626581 0.70214254 -8.64944 -8.210768 2.6946437 -2.1328833 -2.8390644 5.304132 4.153078 -6.9168005 0.32013205 8.098535 6.537573 7.8897595 -2.0889611 -7.1094375 0.12783208 4.5628986 -5.6983314 2.8006341 -9.305685 -1.1273457 -2.906865 -6.5612097 4.922126 -7.201576 -1.3180469 -2.1711922 -1.5485195 1.5948007 3.4872968 4.361186 -2.4506843 0.7302728 8.898325 11.451884 -4.06167 -0.5772624 0.22601068 -5.642448 -3.3199518 -8.853067 -1.1190764 -4.71277 4.8729897 3.2910457 -3.63144 1.1739991 -1.2951258 1.2130172 -0.08049488 2.320388 -2.2978199 11.315334 -5.686613 1.812227 -8.57154 1.1879452 0.89013743 0.3675648 4.6039543	Pefloxacin is a quinolone that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6 and 7 by ethyl, carboxy, fluorine, and 4-methylpiperazin-1-yl groups, respectively. It has a role as an antiinfective agent, a DNA synthesis inhibitor and an antibacterial drug. It is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a quinolone antibiotic, a fluoroquinolone antibiotic and a monocarboxylic acid.
91825687	1.4396334 10.2804785 1.0990582 -1.2404206 4.2405214 -13.062179 -5.5469084 7.488552 6.213312 5.8905334 5.6694274 -9.477926 -3.4802601 9.425268 4.5060143 -1.3699074 2.50306 -1.2044327 -16.71913 6.505671 -7.569335 -5.7235565 -12.1434 -3.4975207 -6.855622 0.85486317 -3.0195005 6.168545 0.12785539 -6.5109997 2.5926166 2.180655 2.7560484 2.7533827 10.077325 0.35336375 0.8146198 7.1472583 2.562421 -4.753003 -5.878835 2.0637217 -2.1041102 -2.0217407 -6.367057 -1.0355934 2.9380627 0.97191006 1.3380975 4.538447 6.857581 -2.8869305 4.875233 4.5337763 6.0033145 -3.023033 -0.9672328 -2.5335386 -5.0830817 -5.942239 0.43334702 -3.9392295 3.932081 4.196901 -3.7445703 -0.950627 0.54089385 1.3104829 1.555971 2.3608515 -0.55295336 1.5565014 -7.399657 1.9452062 -0.54539835 1.7913336 -7.233061 7.369199 1.7995356 3.1051142 -0.64024246 -3.4081237 1.4973766 3.9659069 -0.95595324 0.62869376 8.032192 1.6829704 5.9747305 -6.95848 -2.3382974 -2.794994 3.1680162 -2.5127091 -2.8082633 -1.0271236 4.4114285 -0.7641482 0.11988378 -1.2834333 2.554892 1.4075527 -7.8908296 0.30032238 2.8448832 -1.3072667 4.319437 -0.3259388 2.968489 7.6769266 -5.542561 -0.45649707 -2.3205712 -3.6829967 10.140155 -3.0562344 -0.41241667 0.9183576 9.067101 5.5415645 8.732028 -0.7943662 -14.593657 1.058554 7.3464284 -7.837244 14.571545 5.2810297 -2.2637434 7.35257 3.0218236 2.4825153 -8.406807 9.554421 15.117031 2.2859857 4.8995547 -1.1512167 10.759683 9.3509 1.0469902 -2.0120018 3.407226 6.7088823 12.034618 -6.616806 -3.9067943 13.092611 -12.233762 2.3289962 9.522925 -0.13448086 -13.771609 -0.22464442 -3.4314084 3.2543352 10.559006 8.780897 10.123679 -5.1311297 -4.090797 -1.4533302 -11.259136 -3.6870584 2.4925213 -7.1339536 17.665033 3.9193914 -3.1873868 -1.2306575 2.6969693 -0.23702005 9.200271 -6.0177174 1.7048959 -1.9735985 6.000032 0.15633583 4.159407 2.3435202 -1.6011658 -0.2755356 -0.80218613 -4.4838004 8.803039 -1.6288016 -0.028670905 -3.0823174 -0.38385284 -3.8701305 10.231841 0.98845947 -0.17888737 -1.0565883 -3.6946323 3.400188 -1.8362758 -4.420542 -1.5061473 -1.1610447 0.54121476 -4.614394 6.211637 7.365791 3.5419257 2.5153358 0.8280805 -5.6254163 5.2803283 6.1472797 2.175828 3.339852 -0.29242393 5.1604757 -0.6509114 7.272461 2.2330964 5.466889 2.5304685 -3.290943 -1.5962136 -12.344526 -3.6842182 2.6138186 -5.4153223 -6.4927516 -2.1172154 -3.503598 2.6146855 -4.093638 -1.102754 5.170338 -0.3391226 -0.13912454 -1.9386647 0.86797667 7.2895627 -0.6484908 -2.135322 -2.9961004 1.1599717 -5.137618 -3.8751369 -0.6414491 5.1415825 -0.26787448 0.15750739 -3.803199 -0.4852151 -2.87612 4.919296 4.5686493 3.1879277 -0.7595062 0.8794936 5.355126 -0.84343034 -11.934456 -4.593114 -2.7893627 -4.220765 -3.40356 -0.18927515 2.9337754 0.47511688 -3.2514749 1.8585148 1.1568586 -0.33641797 0.079151064 0.61321354 4.5598063 4.804495 -2.8023539 11.849136 2.5138538 2.4784815 -5.8977504 -1.053362 2.2642474 2.5973892 -4.49015 -1.6022488 -0.19426978 2.96184 -8.580437 -0.35831314 -4.38331 3.1360772 -4.167647 3.7015283 -1.6327941 6.4040375 -3.8230965 1.7517114 -5.7676125 -2.3191898 2.5460238 0.37218642 3.2820373	Oxetanocin A 4-(dihydrogen phosphate) is a nucleoside phosphate that is oxetanocin A in which the hydroxy of the hydroxymethyl group attached to the carbon bonded to the oxetane oxygen has been converted into the corresponding dihydrogen phosphate. It derives from an oxetanocin A. It is a conjugate base of an oxetanocin A 4-phosphate(2-).
71627195	10.860117 24.99234 8.045711 -12.259787 5.1077933 -27.582375 -8.947059 16.55878 -3.2990808 19.440126 27.584148 -18.110378 2.2784379 7.707828 7.1325264 -13.556461 9.2570305 5.0470905 -38.953575 13.355285 -21.101679 -19.395668 -17.261139 -23.569817 -20.548243 12.836877 6.011601 26.16001 -11.857571 -19.893993 -1.3911043 -8.137361 -1.1249746 18.076225 29.26608 14.4235935 3.4608746 27.250454 -0.3854508 10.87317 -11.953887 -9.037319 -5.3070707 -9.096664 -23.961859 3.9766948 7.9321594 0.8395586 -7.1284766 10.909082 29.7021 3.891879 19.891336 15.371442 20.822681 -10.463605 1.2810705 -1.5433453 -8.483555 -14.781579 5.949662 -19.521544 7.275155 22.339718 0.1201534 0.08719403 9.34304 1.7405777 9.646489 -6.931363 4.542412 5.3211136 -21.99771 8.554567 -2.6313727 5.060701 -21.250425 13.749068 9.961644 7.788078 -11.488412 -10.566299 0.6332834 16.526443 5.136569 -2.7970502 10.6574545 8.065111 24.048351 -15.932807 -2.0300462 2.8277612 13.947222 0.8077959 -10.355086 -0.57552814 14.5276985 -1.1950517 6.9026246 7.334252 13.284655 9.358677 -15.031161 -2.3031952 -10.651673 1.506284 0.33343232 -2.2357755 12.470599 28.059772 -22.062628 -3.2543952 -21.987478 -6.3116765 14.557697 2.9094272 -9.205618 6.656405 18.98419 20.396336 31.532316 -3.226859 -21.304317 -0.37724575 20.065535 -39.60049 36.230324 27.363085 -5.962433 29.800497 21.358665 -7.873903 -20.838661 20.69209 31.100323 -1.6684779 11.681081 -0.45487654 35.735466 18.80631 -2.7824023 -6.11329 6.4899416 20.485422 33.46535 -34.91774 -7.343699 34.35717 -28.01909 1.4085798 13.928769 -0.0035157055 -30.201746 2.7604852 -8.122374 6.542289 17.370436 27.000124 34.31689 -13.450496 -22.545101 8.119898 -21.090277 -15.301718 17.800797 -10.783516 27.101786 20.89764 -21.400108 4.229494 6.9984093 18.02662 10.790957 -3.6598294 1.6294575 -4.846138 33.350437 12.142474 -5.2130766 -10.58766 2.6177237 2.2320907 -10.933053 -3.6112432 18.026014 2.3821142 -7.2529616 -4.1094217 7.042655 6.084969 15.832547 21.902166 3.0690572 -4.2802944 -5.8047986 9.083013 8.175502 0.6856874 2.2625124 0.55955756 -10.601497 -9.423536 13.088707 16.689539 6.0066824 -1.5713422 3.6108148 -6.958853 15.301963 10.778916 -1.5080172 4.811505 7.345123 -5.3210783 2.7195666 7.3948207 -3.495806 -0.03504598 17.989546 -3.9114692 -5.7041025 1.8938404 -14.846984 10.087014 -30.677336 -5.2996254 -10.876881 -1.9350537 -4.0175986 2.5999422 3.2398453 14.297931 -7.126745 -12.042688 4.4288883 2.3224552 27.360344 -7.614114 -9.224761 -9.468122 5.6975107 -1.4369092 -0.06712684 -9.15958 11.996731 3.0520875 1.5335009 -5.405915 -6.978769 10.338001 21.906702 9.351189 4.4229274 1.0048698 1.1236178 3.1033006 13.588494 -20.845947 -12.816896 -10.314792 3.4076374 -13.088213 -5.993723 -7.2981925 9.225973 -2.4029405 10.966163 -0.06673336 17.210587 -8.88702 -5.3916125 4.534163 14.798389 2.340009 19.289251 16.239376 -1.7537229 -11.645439 7.470611 -0.895398 -3.818254 -0.94398516 -11.860537 1.957369 19.318897 -0.82880473 1.6106119 -12.225487 13.614258 1.5235019 21.017447 2.3415005 18.04525 -6.9828467 8.507926 -17.324749 0.22288555 9.958764 6.533096 9.619615	(10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA. It is a conjugate base of a (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA.
54758681	2.3022957 5.330243 0.07638591 -4.9147496 -3.2676008 -5.418394 -4.707206 -0.3206409 -6.436521 4.3737707 7.9002275 -7.4808354 1.2931774 2.4165573 -1.3312455 -2.7328653 2.3868613 0.84626466 -7.3416905 3.8704824 -6.789786 -5.828535 -2.7106311 -5.7197084 -4.5202 4.355878 2.4083498 9.135767 -1.154989 -5.4941483 0.84036386 -6.5969105 -2.7906306 5.641545 8.586926 3.1146424 -2.2083473 5.027774 -1.0248814 6.3154125 -2.891271 -4.1885004 0.4455787 -1.5997875 -5.2710757 -1.5048705 1.0921253 -0.041331038 -2.0459592 6.3868427 7.0906415 1.5981036 3.4823117 4.074903 3.567717 0.41829795 2.0656383 0.85565186 -2.6549168 -2.029526 -0.37759343 -5.5535755 0.5188334 7.5342617 0.2519547 0.31462255 5.224952 3.6906233 2.7307346 -4.637302 -0.7530239 2.2452168 -4.8072143 -2.7026088 0.6380125 -1.5627618 -4.029198 5.427017 1.68816 3.6748002 -3.9447274 -2.6990335 -1.0443549 6.8027344 3.8197563 -2.4661767 -0.16774803 0.051922284 8.61715 -5.619258 1.7281994 2.0380836 0.8553602 0.24486916 -3.662516 4.2511024 -1.1056391 2.3093278 -1.7989621 -0.6756879 2.066673 -2.4907198 -5.7620516 -1.5591078 0.58078986 0.26153016 -2.7217112 -2.4090836 -1.9780523 7.7254424 -5.2315426 -4.231475 -6.7613897 -1.0151757 3.204597 -0.4152462 -0.515472 4.1683345 4.8699303 5.3117623 6.4233184 -0.22500214 -2.626726 -1.3401954 6.813594 -10.992171 10.600463 9.417648 -1.6942263 5.7842665 9.181665 -1.8323389 -6.688067 4.782441 6.933521 0.2716635 4.322619 1.8021008 10.293399 3.408388 -1.8138751 -2.6020467 -0.29216328 5.925448 5.7018967 -7.0889606 -1.0448712 5.641759 -3.6255744 -0.9073446 -1.4463055 -0.2890045 -9.263169 -0.0050661704 -0.7298503 -2.2771678 5.1051373 3.1787138 8.678225 -4.8628945 -9.592734 3.3047462 -4.2271028 -6.5790763 2.453662 -4.62555 6.45944 5.689487 -5.9475856 1.526284 -1.7970816 6.703532 0.68922305 2.7760594 -1.736604 -2.23776 5.6854873 7.74897 -5.0274243 -5.384898 3.2449393 2.6713808 -5.175801 2.4785857 5.931363 -1.2605543 -2.8463595 2.201791 3.1342633 5.7824397 3.898079 7.014194 2.6537945 -2.2605708 -0.5695373 2.0150027 5.093871 3.1842082 1.9520072 0.36512148 -0.6023401 -1.3497508 3.365466 5.107517 0.93007 -0.85633814 3.343147 -0.13741794 1.0309377 2.249255 0.7413151 -1.0383976 3.8233478 -3.269558 3.6816435 1.9298408 -3.1995194 -5.376729 -0.25646564 -0.58392525 1.1023716 1.2947488 -5.200479 3.3489263 -9.158955 0.02650012 -2.7543836 -0.51607424 -6.613697 1.0423237 2.605282 0.05778046 -2.6510324 -4.0199656 3.707047 1.8028139 6.4306045 -1.7110394 -3.0598085 -2.0073082 -1.2650033 -0.965401 -0.8252601 -0.77948165 0.7910733 -1.4440562 -0.3152212 0.9736108 -3.7899516 2.1025448 7.9555125 2.779538 -2.5865712 2.6138105 0.1914387 -1.0127282 7.3412695 -1.5867155 -2.413932 -2.476424 1.1688361 -4.1693997 -3.7682188 -0.1813748 -0.8801528 1.2187024 2.1234093 -0.5473393 7.5604787 -2.1358006 -2.40519 -2.2902048 0.5347012 2.4266837 4.253364 1.3644745 0.48608857 -0.42481685 0.63958526 -4.413191 -6.7005653 1.7560288 -1.3751947 3.319515 6.3153105 0.6428517 -1.1469876 -1.4831328 5.5852203 1.4083258 5.8098383 -1.2094464 7.2542286 -3.798044 -0.5760093 -6.954533 1.0379885 -1.1120318 1.2075617 3.798487	N-[(+)-7-isojasmonyl]-L-isoleucinate is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(+)-7-isojasmonyl]-L-isoleucine; major species at pH 7.3. It is a N-jasmonyl-L-alpha-amino acid anion and a N-[(3R)-jasmonyl]-L-isoleucinate. It is a conjugate base of a N-[(+)-7-isojasmonyl]-L-isoleucine.
70697854	2.1040184 11.808543 -2.8545847 -9.206688 -4.145275 -12.564913 -5.389369 4.016042 -3.639597 4.6818542 7.4234104 -10.891305 1.1478596 6.778731 0.9533209 -3.8836951 3.2947283 2.3595014 -20.96388 6.8510437 -8.392267 -12.972603 -5.988367 -14.941413 -9.391654 6.7241473 3.3641737 15.404223 -4.3317866 -9.122418 3.9487453 -6.3961706 1.65679 12.275325 16.671946 8.689605 -4.747631 11.29231 -4.5191393 5.739761 -4.093246 -3.544683 -1.7222242 -4.36294 -9.507003 -0.9861392 2.46956 2.0514174 -2.8984554 11.067795 12.752522 0.3427271 8.543126 8.253505 6.1711087 -3.7234173 2.7965822 2.0812395 -1.6442224 -6.218395 -1.4411933 -11.433947 3.0163631 15.789481 -2.8078501 1.8505735 5.946692 4.890968 1.6651713 -6.5473704 2.418516 7.412687 -12.198437 -0.607757 -4.1178126 -3.1918547 -13.715689 11.90301 7.6008244 8.2323885 -10.44967 -7.1644254 0.042042367 10.646228 4.416911 -3.0783646 3.7229667 1.643897 18.905888 -8.877212 -3.1339378 -0.7324835 3.3682013 3.5481322 -3.9273643 4.0839987 3.9168777 -0.5312453 -0.593261 3.315354 9.31381 -4.7658224 -11.804182 -5.508173 2.74695 2.4511366 -3.0301764 0.20515567 1.4740412 11.21336 -8.456311 -1.7587928 -12.816305 -3.3178043 8.455517 -4.8188696 -2.8093758 8.470804 7.46401 15.220669 13.07713 0.21726674 -8.956233 -1.1989434 10.919513 -23.404823 19.737738 15.130357 -6.050814 10.215281 12.555496 -4.461004 -14.527061 9.4610815 18.747318 -2.2624123 4.4918942 -0.16925591 19.678328 9.205867 -5.2912607 -1.0765855 0.48792303 10.102804 17.004412 -19.042126 -6.439129 15.226613 -13.523536 -0.7557899 4.2598033 -0.42331317 -16.962326 5.7388453 -2.0740414 -1.7476777 13.238095 10.49827 16.972782 -12.153546 -15.174951 3.8681407 -10.015674 -9.426881 8.658911 -4.117663 17.94851 13.592998 -6.972776 1.8034041 1.1148417 12.8213415 4.815845 -1.0047578 -2.979571 -3.25658 16.263031 11.341395 -12.404575 -8.264869 0.28710985 -0.70966434 -11.74641 1.3220521 9.6298485 0.26568517 -3.2118824 1.7074058 3.7365553 5.0023255 11.292458 12.032931 2.3580575 -2.570464 -0.83047575 1.6727121 7.370435 5.0557413 3.534328 0.16020413 -1.1684012 -2.7303462 6.617562 9.60593 3.2273006 -4.021022 2.9938436 -3.1546915 3.4527092 1.9343337 3.2121227 1.7772449 4.6342983 -4.3260193 4.9409604 5.4679236 -4.443723 -0.43251812 5.0142646 -3.6200173 1.1970303 0.30339652 -8.969772 4.2242594 -18.937485 -0.60644436 -3.274352 0.11906499 -6.0355926 3.6722593 2.293843 5.8027678 -3.8912876 -4.502136 2.8381202 -1.3004597 8.075737 0.20678574 -7.8599586 -4.4855404 -0.47302443 -6.0587244 -2.222125 -3.8351173 7.135958 2.5786233 2.4506114 -2.6762402 -6.3218055 5.58428 11.732819 3.7460346 -0.68081355 6.5704308 0.10082097 -0.42905095 11.0188 -9.9020815 -5.2846847 -5.2003675 -1.8519387 -10.294744 -5.3084946 0.048612244 0.4208615 1.8904732 5.809394 -0.071577996 10.245401 -2.9654202 -2.6434774 -2.8931322 1.2494266 5.5470023 10.067406 10.488213 -0.15039888 -0.7519071 4.0746284 -1.9142356 -10.624386 0.8231992 -3.598196 4.2242956 11.293739 -1.3187422 -3.5047512 -0.6040592 11.259213 4.7211294 9.683983 -2.6985636 15.187573 -5.6374273 1.6605604 -16.703783 2.3089428 -0.89210826 6.340035 5.369571	Thiomarinol E is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound.
560326	-1.1103257 1.292738 0.07968485 -2.8431396 -2.0890558 -4.9764585 -1.5487874 -0.63557917 -0.91520345 1.2688493 2.891906 -1.9502853 1.970808 -1.0343735 -0.49644423 -1.5702016 2.4809813 -0.57068014 -4.38599 3.6956384 -0.85584307 -1.97316 -0.030260175 -4.0057273 -2.2108088 -1.4672384 2.1656303 3.3582146 -1.8170164 -2.906738 -0.14105603 -1.9472808 -0.20882471 4.3955865 1.2299402 2.9776988 -1.0736538 3.877462 2.317136 3.7078958 -1.0422758 1.9177369 -0.9316932 -1.1712171 -1.8473779 -2.8962672 0.024354164 -0.41008928 -0.21808074 3.2125244 3.861558 0.11250961 1.3425361 2.8136988 2.504329 0.493142 1.3624587 -0.991701 -1.5158291 -2.0355742 -0.9982161 -1.468132 0.23401687 3.0537164 -2.1258247 0.69478273 1.9758503 0.84100354 2.6391363 1.8848753 1.0665181 3.1201293 -3.7829673 1.4844071 -1.6130023 -1.2218819 -5.457534 1.78898 0.7060729 3.7613702 -3.5053706 -3.5450342 -2.377773 3.0919015 3.162954 -2.3456573 -2.3403 0.34668085 3.3848765 -0.23028438 -1.3215845 1.4875796 1.1592013 4.543901 -0.005816743 0.60551935 2.4148254 -1.3864852 0.5421741 -1.2642548 2.0801895 -1.3180163 -3.1645215 -2.820546 -0.74228454 0.06054449 -0.82279384 -4.385528 -0.8298083 3.991662 -1.2855824 -1.96077 -4.0825424 0.55253386 0.7997545 -0.14567302 0.5272563 1.6426435 -0.042361237 0.42904103 2.042152 -0.9036974 -0.4257245 -1.0530022 1.7738302 -4.4529853 4.996466 1.4956611 0.098751575 3.2400432 3.3235974 0.20319241 -3.936338 5.0593038 2.8756084 0.24606559 -0.33948416 1.665391 6.1930513 2.8613207 -1.5510256 -1.6450702 -2.0019796 1.0150778 4.321315 -5.107463 -1.5054923 2.8102467 -2.3756866 1.099233 0.70669544 0.28884232 -2.3948119 2.1289833 0.5526039 0.68590635 3.1399524 2.4435513 4.411946 -2.257899 -6.8725753 -0.08009034 -1.3749772 -1.974966 1.4114655 -3.1672091 5.7445664 4.054903 -5.606874 0.75418204 0.9133716 2.824825 1.1596997 1.9557096 0.72345746 -1.2965273 4.3533263 4.9820423 -2.2063868 -3.1207733 2.776344 -0.41015762 -1.6646867 1.7380846 1.596643 -0.33769256 -3.9103482 1.4925519 1.2208986 1.9751704 1.7238395 1.2665565 2.5034184 -1.9867784 -0.9517155 -0.18272305 4.6510158 0.6105129 1.257195 0.21974754 -3.3396177 0.08739066 1.3426858 3.658187 -0.91285557 -0.42049256 2.101205 2.9885054 1.7366445 3.3566694 -0.35579583 -0.60352933 0.18255447 -2.2864156 1.7843647 1.3825866 -3.585382 -0.17952505 2.5092502 1.4542964 1.3669531 2.5845501 -2.240621 2.5012107 -3.7120104 1.0540717 0.71024746 2.5704765 -2.8603394 0.61445457 1.6494164 2.0790782 -3.8798988 -2.722634 1.1006162 2.332307 1.0558771 -1.0991223 -2.1546397 -0.014759902 1.4997207 1.863732 -0.22452475 -0.9264202 -1.2494718 -2.6064653 0.436525 -0.30660626 -2.2830791 0.2886827 2.7295084 0.39837846 -0.21273386 -1.1714199 -0.4824758 0.7656263 0.8358531 -1.305493 0.95069623 -0.68882096 0.11093186 -3.5519023 -0.88876426 -0.8474279 0.36876556 0.08861029 -0.2414161 2.1089802 1.642353 -1.7809277 -1.203087 -1.2078232 3.260655 3.036587 2.2805107 -1.5617399 -1.2824247 -0.485318 0.3742307 0.3327568 -5.5507812 0.98122334 -2.2629447 0.801565 2.556753 0.109156355 2.3408904 -0.53240454 1.8090246 -2.1125531 5.118053 -0.7673986 3.975296 -1.6681191 -0.03829584 -3.5573347 0.45443213 -0.1878941 1.6549503 4.0457635	Dimethyloxalylglycine is a glycine derivative that is the diester obtained by formal condensation of the carboxy groups of N-oxalylglycine with two molecules of methanol. It has a role as a neuroprotective agent and an EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor. It is a glycine derivative, a methyl ester and a secondary carboxamide. It derives from a N-oxalylglycine.
3082140	5.0133862 20.937172 3.4076843 -6.7862425 6.454581 -25.680994 -2.125473 16.118391 5.837713 12.940434 13.805465 -14.694842 -1.3532524 8.174462 5.376721 -9.00405 8.361861 -0.6288224 -34.204605 14.974938 -19.721148 -18.490936 -19.448692 -17.517248 -16.165087 7.754421 4.6906657 18.072096 -7.932445 -15.116387 -0.8988042 -0.5506342 4.876981 17.499557 18.94562 8.638018 3.5596886 20.696482 0.71196073 4.9032197 -13.514373 1.4216406 -4.832652 -8.195306 -21.438272 0.051616833 6.952874 1.101181 -2.8487394 11.094939 20.524513 0.007123053 12.629151 12.780581 18.924133 -5.073202 2.6700883 -0.92402095 -7.8285785 -13.63746 4.7495303 -13.612741 12.106914 17.860823 -6.086136 -0.9678809 6.18225 2.0577912 6.2402263 4.125217 1.4950534 9.063518 -21.572392 9.592572 -1.0781609 1.6647688 -18.53287 9.5127 5.613305 6.9589677 -9.035589 -11.115832 -1.2657433 9.808729 2.508443 -3.0052152 11.767539 7.8618727 16.811817 -10.91749 -4.797362 -0.74086744 8.136497 4.9344044 -5.7956915 -0.79171765 14.847489 -3.3218975 5.7385564 3.2019248 10.558 8.8572 -13.095302 -2.8980312 -2.1260993 -1.9270267 0.87322974 -0.06188249 7.7522917 22.63772 -17.846724 -3.5238433 -12.958735 -2.8360686 13.194697 -3.254296 -2.1604643 2.724595 12.756264 14.80496 17.513916 -0.63118416 -26.509905 -0.9379679 11.156584 -22.262573 29.288538 15.949648 -4.23521 20.921646 14.187545 0.61166537 -18.429653 19.520409 28.086784 0.21690856 7.975815 0.87403375 30.334383 16.561384 -2.2723017 -5.1955943 4.871743 18.067305 29.218313 -25.405436 -8.4610405 27.402351 -25.200975 4.956559 17.13432 -0.14706945 -25.405096 4.5603395 -8.211597 6.6176085 22.06566 22.496088 26.500257 -12.474994 -17.068659 1.3188981 -23.049282 -10.543488 8.910253 -12.012398 32.43076 12.980188 -16.620075 -1.3588642 7.37267 12.146108 13.161023 -6.2832317 1.1948847 -6.472071 27.081879 10.531369 -4.014638 -5.3872576 2.6564379 -3.7914498 -8.311916 -0.8060186 17.227589 2.9417703 -2.8986893 -4.2871866 3.0887568 -0.29542938 17.512836 13.179733 3.7608302 -5.6080985 -5.79627 8.034526 3.79844 -1.8205124 -1.7972054 -2.6110942 -10.193197 -10.466913 12.995956 17.438934 2.3508182 1.9301139 3.0067728 -3.0389855 12.31927 13.751227 4.6998672 5.435653 0.75821507 1.7704101 3.036518 11.5811405 -8.185137 7.6310854 14.825165 -1.5588992 -4.137116 -7.299367 -9.715203 10.06278 -18.923092 -9.840472 -6.366479 3.6921492 0.16789544 -1.0045663 -0.2336955 12.442996 -8.910237 -6.1258736 -1.1229222 2.6511543 19.602213 -3.3999567 -4.5741224 -5.1119304 5.9894266 0.00022959337 -2.0999544 -4.9861903 12.438199 -3.5952194 1.7761525 -9.3238325 -4.744273 -0.9568722 16.20065 7.7959394 4.0089006 1.1523583 -2.5838778 7.8979015 6.233594 -21.660755 -6.4004 -3.9833379 -2.9952786 -11.470278 -4.4382715 -2.734712 6.307272 -3.887435 9.270005 1.3459318 9.677386 -8.023531 -1.592015 6.5319285 14.545323 -1.0744922 22.277035 7.8044696 -4.928613 -14.0944195 -0.64019585 1.4186454 0.0020897388 -5.869085 -6.979487 -0.37449116 13.370513 -10.374129 -0.033209346 -6.4179306 10.869719 -5.023633 16.551043 -5.2105107 16.30139 -5.8703475 2.555829 -18.881264 -1.2361339 7.8798213 9.0451565 8.666376	Pimeloyl-CoA is an omega carboxyacyl-CoA that is the S-pimeloyl derivative of coenzyme A. It has a role as a metabolite. It derives from a coenzyme A and a pimelic acid. It is a conjugate acid of a pimeloyl-CoA(5-).
40418670	-0.81773615 5.0604806 2.5833414 -3.9537218 -3.6761277 -7.951507 -2.7725325 1.4479511 -1.5694906 1.2196616 4.842251 -5.4487705 -2.2301593 0.6638665 -1.3233058 -0.45091635 -2.903647 -0.9400505 -7.2228484 2.6304257 -6.9493303 -5.3370433 -2.9256299 -4.4263086 -1.8035514 3.5564294 1.9941602 2.1177423 -0.84025866 -5.6033206 0.79553074 -5.638248 -1.6225945 3.2864168 4.536265 2.6972516 -1.6378822 3.3717673 -1.9259814 3.9979727 -3.7298563 -2.9736533 -1.4304812 -1.1551471 -2.38364 2.0116677 0.20927016 3.0134652 -2.734245 4.8702126 5.547578 0.8022671 2.3298912 1.7672744 3.0410156 0.15504935 3.21074 2.2844207 -2.325118 -1.1693188 0.33787447 -3.982213 3.5939448 3.4669845 -1.7460648 0.364853 3.4766512 0.012191653 -1.2853286 -0.044166893 1.2196672 4.3644795 -3.0323255 -0.71110153 -3.9660227 -0.22955531 -3.1732388 0.49684748 -0.0024750829 3.4910011 -2.9495993 -3.7058334 -0.03768394 1.9553653 2.323496 -4.3971915 3.0198836 4.2056184 3.4649289 2.2348144 -0.66195315 -2.5934994 -1.1501827 0.7104132 0.014342248 4.175908 -0.025778018 1.4366312 -2.9878976 -0.022617407 3.4254901 0.25743583 -3.452915 -3.7900498 0.17218825 -3.528171 -2.6052282 3.4712443 -0.40756854 -0.002497159 -1.3915212 -4.20863 -2.749894 -0.1958744 4.242135 -1.627269 -1.6216403 1.4894005 3.3349411 2.4638255 3.0526178 1.403849 -5.499722 -0.3634826 0.7197179 -2.3357306 4.328202 6.8125987 -1.9802231 -0.11810307 2.9956326 2.434963 -3.8227675 1.9552603 4.5029535 -0.85980564 -0.52834123 -1.4226923 7.7958865 -0.9556972 -2.3974717 -1.1773386 1.3706231 4.3493214 6.2224336 -5.086407 0.6356449 2.8676412 -0.58531415 0.93490994 0.49326637 1.1670303 -6.9702134 0.33327636 2.4674678 1.1381873 4.4588313 3.0267906 3.8696551 -0.854032 -3.7338512 0.790592 -0.93828434 -3.6327324 1.609125 -1.7543347 5.9903007 -0.5837944 -1.9412303 3.597543 -0.27671212 4.937449 1.4574084 -2.3795166 -1.7699796 0.38058722 6.7353244 5.695052 -2.1868625 -6.9263015 0.007853091 -0.5012432 -4.653599 1.99654 1.4688798 -1.2317673 -0.49247038 0.39307672 3.7524436 3.3006802 3.3741808 5.4822645 0.34999734 -1.1194904 -1.082965 2.217798 1.4488747 1.7830126 0.27159327 -1.3045428 -1.535362 2.1702962 2.5212026 2.0866597 2.59992 -0.527306 -0.33233213 0.1273936 2.1655974 1.0978363 3.1117563 -1.3936119 -0.82950854 1.6842058 -0.53331673 2.2652178 -3.01618 0.33744413 3.3457723 -1.4923329 -0.29809493 1.0334932 0.1704682 2.5651343 -5.0902224 -1.1564823 -1.9531897 1.4131082 -4.14595 4.1410127 -0.20383438 2.9918876 -1.8215201 0.25421822 3.9652572 -3.9816926 2.1940026 -0.040083796 -2.5601056 -0.9800281 1.1187383 -0.2917956 0.5190029 -1.8487656 5.2518525 -0.010967851 -3.0910602 0.46412975 -2.582067 2.4560854 4.2287383 2.5746336 0.13525029 4.583395 0.24044254 -1.2484552 2.1271896 -3.54556 0.26918915 2.0409532 2.2514982 -2.1618543 0.86267066 -0.9400521 0.4810635 1.8968054 2.6798077 0.47575775 5.5137486 -2.7557094 1.1304905 -0.32190317 -2.3183992 1.0188911 6.6295714 3.6512218 0.5152554 -2.4472363 -1.0562539 -0.36017478 -0.68057275 0.23834655 -1.1192191 0.9441886 7.256471 -0.77581173 -2.3889878 1.3128761 4.3717976 1.6664326 4.759094 -0.059025645 5.330983 -6.7082763 -1.5568618 -5.602228 -3.4176335 0.41200426 4.2604175 1.9204038	2-amino-2-deoxy-D-gluconic acid zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-amino-2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate acid of a 2-amino-2-deoxy-D-gluconate. It is a tautomer of a 2-amino-2-deoxy-D-gluconic acid.
46209	0.17715505 0.41768658 -0.12316114 0.19426136 -0.4903491 0.12787104 -0.14444222 0.11252625 0.0066817924 0.31856692 0.69388 0.0538996 -0.15782504 0.1970832 -0.12733108 -0.30821186 -0.0039082766 -0.5450321 -0.53798413 0.58212847 -1.137236 -0.21292286 -0.2927159 -0.075274035 -0.81846994 0.017278828 -0.06541842 0.015694158 0.4730032 -0.47690833 -0.7901922 0.052710727 0.38285768 0.5619759 0.053726494 -0.04260976 0.6103153 -0.19076763 0.100235656 -0.13515791 -0.56499684 -0.28447703 0.3193428 -0.14315619 -0.23417692 0.21334215 0.45748097 -0.51129913 -0.36433518 -0.46417767 0.6268092 0.13754612 0.35910654 0.2271047 0.12925714 0.4193988 0.16290244 -0.7338371 -0.14847532 0.10613905 0.41362008 0.21076253 -0.11657108 -0.3908542 0.049934044 0.34861627 0.5069451 -0.12256295 0.307875 -0.28724536 -0.30705845 0.30038315 -0.078805104 -0.25181323 -0.44100276 -0.45940495 0.08033618 0.18878919 0.27709246 -0.18057446 0.1937918 -0.46888137 -0.31680024 -0.2987304 0.1546286 -0.48176298 0.095718205 0.2961741 0.599886 -0.03609611 -0.5218116 -0.55773807 0.113369465 -0.289278 -0.16104594 0.15185468 0.837185 -0.35913214 -0.2582036 0.29123616 0.50548154 -0.20467575 0.19198708 -0.2334294 -0.39754087 0.28207833 0.11480124 0.14795187 0.06592792 0.27161455 -0.38807744 0.12765792 0.33305466 -0.05135401 -0.057970554 0.1696235 -0.41715273 -0.40888533 0.16841793 -0.08778189 0.51147974 -0.61136544 -0.65159833 0.082827985 -0.39358494 -0.29692754 0.21652956 0.5104506 0.3498147 0.04311029 0.41759396 -0.4232269 -0.7485003 0.015840232 0.45202446 0.5238209 0.45134866 -0.483096 0.12079516 -0.17580606 0.2625242 0.85305345 0.1443237 0.53392994 0.710912 -0.6504788 -0.48571035 0.73050773 0.36230204 0.09183234 0.043612078 -0.39437088 -0.08236281 0.17353907 -0.18365297 0.06835086 0.49774817 0.33257705 -0.32043707 -0.0023330152 0.051751822 0.07711065 0.050192982 0.40259704 -0.23521972 -1.0502036 0.9239687 -0.15891773 -0.434207 0.51712537 -0.05674863 -0.27831364 0.5023403 0.19125749 0.5953449 -0.70160615 0.46662116 0.064962864 0.6323517 0.034575745 0.42433172 0.5014598 -0.31512967 -0.34935683 0.11188063 0.15946718 -0.83639777 0.35442328 0.5809271 0.48026025 0.7642554 0.7727226 -0.15589581 -0.4579172 -0.24476677 -0.4285703 0.42661804 -0.15786669 -0.13788302 0.37485895 0.039127827 0.098698035 0.39991707 0.44647822 0.03424041 0.019490216 -0.41594553 -0.07707772 0.35437346 0.25869188 -0.44356394 0.41158518 0.2458109 0.2059437 0.87010586 -0.24776869 -0.41180694 0.3571556 -0.5587978 0.4385295 0.7625124 -0.6500447 -0.17850329 -0.14202702 -0.5375356 -0.3785904 0.12957573 -0.2284251 0.271105 -0.021104544 0.45647132 1.046126 0.37186486 0.007054627 0.21374546 0.04077764 -0.33824274 0.41191095 0.44781107 -0.16208988 0.29637635 -0.49512005 -0.42583618 0.85513294 -0.13829526 -0.021159247 0.56388193 0.50791514 -0.6541947 -0.15075323 0.03953585 0.18710175 0.85664743 0.19639766 -0.5055642 0.1777788 -0.010568205 -0.38049585 0.36510623 -0.3780659 -0.15438728 0.33870363 -0.24119508 0.2312166 -0.37463617 -0.37393194 -0.040300682 -0.119782686 0.49749008 0.025164083 0.16311812 0.262348 0.5054878 0.299205 0.98786104 -0.49962503 0.6649196 -0.020108506 -0.15199596 -0.24851279 -0.22380418 -0.16306064 -0.67234755 0.51391965 0.657625 -0.3923198 -0.3321265 -0.266652 -0.19247092 0.51492286 0.8288658 0.18227446 0.3587316 -0.2087169 0.4511832 -0.5035825 0.030808143 0.67907935 0.15628006 0.1038479	Hypofluorite is a monovalent inorganic anion obtained by deprotonation of hypofluorous acid. It is a fluorine oxide, a fluorine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypofluorous acid.
4418532	-4.219007 2.0021343 -4.2046266 -0.80696136 1.6102909 -15.026909 -9.298865 5.619966 -0.39079013 4.667891 12.735025 -11.070425 -4.4191427 13.11394 10.690511 -7.0886936 2.7215385 -0.47616145 -17.402273 5.978116 -11.319235 -4.3365808 2.5278635 -6.6290936 2.7610765 -2.9351354 -0.8093157 8.503752 -9.631507 -2.8428442 -6.0332413 -2.9129858 3.4630008 7.88979 -1.6966355 6.569602 -2.1891735 5.97064 0.2945213 -2.2031872 -1.2694325 0.7547163 1.2301216 -3.4848092 -1.5529156 -1.1868101 14.68054 -8.187656 -4.3992524 7.1745515 7.09789 1.6342052 8.622396 9.174221 -4.060227 4.84116 -10.640454 -4.6290126 -8.713846 -5.1282306 2.9273162 2.297099 -4.3497567 -2.4729273 -7.4610906 1.3917387 2.509831 5.0817003 0.46256223 4.4376698 4.228507 -3.5312097 0.46994722 -0.14537796 -5.328463 -6.543277 -9.11447 12.636112 15.412017 15.133516 5.0404797 -8.051968 -3.636419 1.1354976 -1.2834795 -0.09699021 -7.2807317 1.5863205 9.810558 -0.6069866 -0.77167755 -7.3798957 -6.3415184 1.8918155 1.009198 4.110704 10.372963 -3.3436956 -7.6488285 5.5587487 -9.403703 -3.5895581 -10.682804 2.2458816 4.2318854 -0.4925075 -1.1519071 -10.717631 5.8217344 0.3488831 -15.801338 -0.42434072 -1.896493 -5.3965707 10.644845 0.2153684 5.0644937 0.58140314 -0.6620533 14.9576645 9.050843 -3.0690963 -10.084452 -7.857258 11.383842 -5.979852 9.301087 2.0875812 -0.66016495 5.621812 6.203275 -1.6176969 -5.9006405 3.2246752 7.715276 3.2999423 3.9828184 -10.45362 0.718527 9.974752 -8.793171 -3.6133373 -1.5990101 2.8677955 15.303237 -1.3510354 -4.863262 4.177881 -4.476498 -1.4562751 13.36696 -9.470163 -9.059609 -3.7866423 -3.0595787 2.5962436 6.0749516 -2.0692298 -0.65531063 -4.9960523 -0.2716263 0.5580576 -7.8147616 1.0874517 9.646739 -7.2933383 9.000403 2.9908094 -8.346368 -5.553882 5.1804266 2.3130977 9.307657 -2.9450078 3.087559 0.21625593 9.058651 5.758252 -4.395016 -0.8496845 7.537884 7.228252 -7.04342 -3.3879077 3.538301 0.69829226 -7.1125884 6.8850107 1.0706218 1.158658 11.079564 2.717422 3.9525735 2.7409985 -8.807939 -6.9245925 7.3373413 -1.203814 -5.4747252 -4.6065383 -0.5352694 -18.070992 8.4307 7.6916337 2.4616969 6.255127 -1.1423715 -0.0028637648 10.570098 9.152615 -8.848046 8.963705 -2.2481263 4.724842 7.99601 0.74727947 -0.10069514 1.3877637 -6.640556 -3.2426925 -1.1293008 -11.267816 -9.2847 -3.855291 -4.2722464 -7.3827944 11.387325 -0.66051275 6.777785 -4.7368164 4.5757027 17.113457 0.8105854 0.4328152 -3.0519493 0.23991361 0.51714325 0.0034470037 -0.4970818 -1.6959872 3.2480292 -9.20526 -4.348032 1.2041641 -2.6649554 0.3925335 12.124438 -1.5408026 -5.068381 1.0683273 0.4980406 7.590599 8.872036 -1.6059057 -11.074455 -1.4218068 2.590536 -5.2525153 4.9053097 -10.024419 2.826994 -7.575007 -2.0748503 8.945156 -7.353373 -3.016024 -4.8487844 4.761546 0.5318006 9.572474 6.355794 -5.580311 2.0275452 19.13233 17.184143 -4.951727 6.6652355 4.465593 5.060426 -5.399684 -12.72187 -10.915064 -10.251859 10.759998 13.307232 -10.580135 11.653215 -1.7022293 11.334114 0.3171872 9.816869 -1.0113729 11.951267 -4.296693 1.8678182 -3.720533 -1.351938 3.0359201 8.050809 6.4433312	8-methoxypyrene-1,3,6-trisulfonate is the arenesulfonate oxoanion that is 8-methoxypyrene-1,3,6-trisulfonic acid deprotonated at each of the three sulfonic acid substituents. It is a conjugate base of an 8-methoxypyrene-1,3,6-trisulfonic acid.
6436306	-2.6825395 2.2315092 1.0809966 -1.5887374 -1.1646365 -5.184538 -5.5849967 -2.681808 -1.4033885 2.0375788 9.389282 -6.994207 1.3444508 10.276802 5.333613 -0.0070009995 3.3181803 0.6436033 -8.849766 6.319271 -0.11174339 -1.4201646 1.5782567 -4.5866756 -3.1400807 -0.03280677 -0.37409145 8.695817 -1.3253525 -1.6222895 3.1254067 -1.9326578 2.1298442 3.6424584 3.504889 3.415966 0.12952328 2.3783507 1.3296497 -1.9074975 0.43921712 1.9435236 -2.3535466 -5.051403 3.4083655 -4.874657 3.9912276 -4.245592 2.8250384 2.6543794 4.1144223 -2.3520947 2.271812 2.271144 0.3157218 0.65801835 -2.9644742 -0.40965724 -1.9672786 -2.833406 -3.1209676 -1.5908108 -3.4257336 5.364931 1.4997361 -3.7212658 0.859022 -0.83894175 1.6361642 -0.13871284 1.9052216 -0.57288826 -1.2930826 1.5369205 -1.676826 -1.4621054 -6.6178365 9.080437 4.860768 5.583529 -0.68079257 -2.5524175 -0.78742296 0.72774595 1.7521551 -0.7690525 -3.8727472 -3.8015928 8.993225 -2.6397374 -2.220615 -2.3745732 3.4607794 -0.78176385 2.6251223 1.0138698 2.066412 0.80209637 -0.3796389 -0.047299787 1.5616462 -4.8850794 -3.884278 -1.9408121 -0.674254 3.9741504 0.6378586 -6.086831 2.9445233 2.3276708 -2.0139108 -1.1833028 -5.0284696 -2.4573443 4.3534694 -1.0436556 -0.34108353 1.9499433 1.0993469 2.6162486 5.289111 -0.015182767 -0.084326215 0.71537817 5.8103213 -8.524904 5.3347673 3.5950396 -4.949499 2.7448525 1.6350278 -0.29651052 -6.402956 1.3593384 6.0851746 3.1277463 0.23603196 -1.0688272 3.900874 5.3547525 -4.165465 0.4634337 -1.8432492 0.82038444 6.4147763 -7.714895 -2.4843059 1.4409196 -3.2734065 2.1123388 3.4118378 -1.2154077 -9.085215 2.8657205 -1.0455348 3.763172 3.0664089 0.8661071 4.9671454 -4.8568945 -5.7615995 0.96221656 -0.8977009 -1.6096885 7.973527 -1.4405134 5.1725135 6.4380198 -2.702621 -0.33344787 2.7761583 3.338958 2.4477358 -0.58910537 1.4907092 -0.75858355 3.9654784 3.0375357 -3.7799983 -0.1236355 1.7241856 0.002682671 -4.296838 -2.9395897 3.0625541 -2.5692961 -4.167783 1.5903066 0.41790447 1.4412552 0.6352172 -0.2998947 2.1944084 -0.57435685 -0.45233342 1.6362681 2.9421916 -3.1309934 2.0714052 0.4191048 3.2475502 -0.5837218 2.4895422 1.8483641 1.0974678 -0.9637141 -2.0032735 -1.5259638 2.5591297 1.473302 -2.259097 2.859882 1.4084631 -2.7714236 2.7848628 -0.12226566 0.3236618 2.9276688 1.3657664 -1.165234 3.3518884 -2.9730315 -4.3089824 1.1208272 -4.802113 -1.1144981 3.3476868 -0.7901775 0.009586625 -1.6180003 3.082254 6.7262535 -0.038348854 -3.1747935 -0.7091763 -0.04012402 -1.2323618 -0.23998544 -2.7626905 -1.5964309 -0.84281147 -2.087577 -0.20637898 -1.6435502 1.2143271 1.2876604 0.69076586 -0.26925635 -1.6354619 1.9156523 -0.8216774 3.1072073 4.1599903 -0.36071825 -1.0452577 -2.1907089 0.984502 -3.3595645 -0.64875257 -3.1985903 -1.5162172 -4.8191223 -3.626882 1.6013963 -2.7102008 0.73342097 -0.38092422 0.624507 0.47342536 1.6772233 0.37829566 -3.8054605 0.79700714 4.4064226 5.024955 0.35477814 2.9570665 3.6309247 3.643173 -1.1863182 -7.332805 -1.6687455 -6.653455 4.5773635 5.3915453 -1.6132127 4.021372 -0.037703753 3.7751834 1.0103279 0.27264136 1.196834 5.539351 -2.1911001 2.6258738 -2.386213 -1.3085792 -0.40884423 2.0671082 5.3271904	3,4,5-trimethoxy cinnamyl alcohol is a phenylpropanoid that is (E)-cinnamyl alcohol substituted by methoxy groups at positions 3, 4 and 5 respectively. It is a phenylpropanoid, a primary alcohol and a member of methoxybenzenes. It derives from an (E)-cinnamyl alcohol.
91851489	-2.3271275 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111874 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.5018768 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348854 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.3583045 11.021787 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041632 3.8765008 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.7663039 4.587366 -12.976499 18.285799 26.465322 6.083322 7.5749354 -4.065649 17.140242 16.221905 -10.916314 0.7550254 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.4320884 12.275759 4.8924313 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642932 -0.6868724 7.006269 -2.864933 35.146343 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.1577635 13.696691 -2.9476357 -0.74036986 -13.8894005 2.8463151 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.7425303 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499932 2.9981654 -2.3677127 -10.28207 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391006 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862262 14.385743 -0.6558532 -16.437561 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576841 -2.7598069 -2.56999 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322753 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264681 -0.6336344 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Galp-(1->4)-beta-D-Galp-(1->3)-D-Glcp is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-glucopyranose residue joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose and a D-glucopyranose.
70678968	-6.6491065 13.7857 7.6246557 -1.5806625 1.0954952 -40.204906 5.0548177 -1.4705794 24.330166 9.222525 -0.8589283 -9.833601 -19.931372 13.2725315 10.75131 -5.4541755 11.331157 -18.444376 -48.430965 22.878668 -12.055353 -31.311316 -22.805265 -9.795499 -17.855844 4.468299 5.3040547 12.715074 3.4308732 -12.52973 5.358585 -4.0894885 5.8428397 17.989168 34.52709 0.13642514 -10.844269 20.887972 4.7606397 0.34346044 -22.047174 8.596901 -4.1249676 1.8846905 -6.1412005 -0.50810426 -2.1964333 14.639994 -1.9229002 43.15196 14.699845 -6.601711 21.036465 3.0470545 31.736473 0.47531426 -8.286308 20.642939 -7.8434877 -4.433947 9.234781 -14.6778345 2.4708667 11.184444 -13.066186 0.23345685 9.600799 8.64689 -1.4394273 -15.450921 1.3780361 9.251206 -22.341736 8.80211 -0.26299232 -14.0366745 -35.570225 22.491045 -1.0527205 5.242909 -20.427996 -14.481801 -11.382967 6.4159236 11.852048 -5.222174 18.15851 4.934658 16.458572 -6.7443414 -3.1108599 -0.049085293 -1.0191386 7.7525005 -4.3279386 -9.726675 17.40267 6.1352587 0.78219455 -7.871675 20.217218 -2.3692517 -27.99586 -1.0726669 18.92291 8.467081 -3.3552916 2.386201 3.097672 10.713764 -15.728004 12.889458 7.604897 -3.9335515 29.624723 -19.89114 -8.217058 11.357221 20.785961 16.52595 18.689611 7.255621 -22.578138 -7.599119 14.076594 -39.853912 33.93995 16.327253 -25.661173 16.640589 -0.027645465 8.989419 -26.427551 34.818954 42.938427 9.047664 9.941489 -7.455598 32.409294 28.360626 -16.945452 -0.7976597 7.2326107 9.163485 44.42794 -15.637905 -15.755954 33.304653 -26.300104 4.1077046 17.28705 8.739907 -19.759094 8.736035 0.26086706 10.690556 37.68712 20.246698 40.46884 -9.345961 -37.8742 2.2032301 -18.123274 -1.0421821 11.974853 -5.3523593 56.5149 16.301888 -23.387909 -0.39631653 16.54483 23.48866 16.548553 -3.9298089 -6.895327 0.6050014 26.560932 26.544357 -6.6467495 -4.6609883 -22.008734 4.619781 -20.056295 0.68043864 1.7543051 -7.872583 5.303395 -15.996405 7.510135 -1.6644864 13.563231 10.883194 5.468863 13.766563 2.1494744 14.323459 3.8713953 1.9724783 4.6653185 5.033552 1.8416052 -3.2829463 11.214911 28.007782 10.496201 -1.7858921 -4.451981 1.6903436 -0.8459704 16.139896 4.0594 -5.6659856 -15.2623625 -8.152087 -10.633333 17.326292 -4.2684693 0.45817703 9.437685 -11.936216 -4.549184 -1.3191702 -1.6412675 19.54963 -8.657173 -19.427935 -19.665213 6.9569564 8.992062 10.520372 -0.18269794 5.2509904 5.1626096 2.850993 -4.931425 3.0223062 21.339268 -2.0660212 -28.674776 -12.850875 -6.4012074 -2.0142896 -1.1562743 -5.5032015 16.971687 5.1337447 3.8378575 -14.360367 -5.635022 -4.916365 7.4638505 6.8433366 -13.285784 12.220233 12.916808 16.838434 0.49751693 -29.577702 -12.660639 8.252193 -14.698463 -12.9969015 4.709912 -3.0023603 4.0312247 -7.938129 14.119365 11.951346 21.31051 -4.6029415 2.3987567 0.27201596 2.859049 2.3234107 30.829811 27.804115 -3.827149 -13.643512 14.997555 13.679927 -0.1495927 -5.542708 5.337643 1.4464393 20.011005 -18.410559 -12.104473 -8.047878 25.117266 7.018658 10.653305 -12.755215 35.31621 -3.852803 8.4998865 -31.160019 -5.4051914 -7.8044086 16.955606 7.7384653	Beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino pentasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue (1->4)-linked to the N-acetyl-beta-D-glucosamine residue at the non-reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
16220016	-7.640222 47.446274 -8.791753 -71.55102 -8.104587 -86.47889 -18.557455 26.40369 -36.857838 13.298345 29.223421 -76.578094 -1.587154 -25.570663 -22.321436 -37.810997 -3.9222744 -6.4027286 -72.81778 36.910904 -75.27419 -49.80391 -38.04628 -67.16563 -38.997963 27.174736 47.145763 46.427696 -39.46467 -61.3863 10.260261 -37.638653 -3.2062213 68.91525 42.926598 35.9281 -20.913248 28.686348 -8.891011 74.18582 -20.254793 -8.865996 -21.373314 -5.7385325 -91.15045 -14.849589 5.241193 31.653105 -15.943901 63.92801 49.475178 21.647745 11.797054 40.48066 39.058838 -6.968797 48.198288 15.449745 -15.211167 -31.313059 -2.7813911 -33.320835 62.18078 41.253334 -53.79985 28.56544 59.081703 44.1 -3.5779722 2.9129875 1.5925062 66.26969 -79.36035 -13.86442 -27.772387 -15.978538 -58.165024 9.486492 29.445822 75.00146 -66.70989 -47.655483 -32.74257 73.80474 52.75108 -34.873272 16.546822 36.968304 77.80628 -13.838317 -15.112271 -5.116863 -18.972094 44.564037 -21.353352 31.565372 3.857305 -2.2135727 -43.358936 23.205359 22.78523 1.9508575 -56.17693 -34.86973 31.670673 -33.27984 -31.509718 -5.300637 -15.131831 79.00824 -62.331894 -51.395153 -60.242344 16.344877 40.516342 -30.580997 21.711763 46.88445 25.684643 66.91626 34.104027 -8.648399 -56.306046 -3.1110911 51.905025 -86.75676 114.652725 91.928375 -2.282209 45.372368 105.78719 -5.57941 -71.29226 76.009285 76.71663 -22.373545 -11.765258 -6.3951993 113.627945 18.00248 -18.389774 -42.864994 17.499914 67.20476 86.21836 -89.982155 -21.236584 60.78071 -72.64133 -8.333251 22.002163 -2.7825332 -59.63549 26.686949 -9.487844 -20.033625 74.87791 37.182842 71.472565 -52.337475 -84.46543 3.0502694 -60.367294 -61.393524 25.26242 -65.46723 111.77079 41.81457 -48.33485 -11.2486515 -40.649498 58.1881 32.793835 3.4797926 -8.562695 -45.314743 89.32707 107.45302 -97.97722 -102.51633 47.598007 -11.564416 -44.05422 27.621132 61.35167 12.248529 -17.068539 25.512054 43.014664 56.955696 83.81262 67.75189 23.75054 -43.17466 -31.851366 11.744749 38.17793 34.05712 16.179684 -9.696729 -24.377762 -48.94984 28.108992 61.95972 -7.3016515 -13.077345 49.001755 27.980873 35.355034 45.376907 32.044582 2.570511 12.071329 -12.525244 31.356112 46.658154 -57.39983 -6.130071 15.676924 5.006654 23.740698 -1.1267338 -42.77281 15.655831 -90.64102 -4.55612 -18.64775 11.013921 -65.50852 41.90211 -4.720749 18.798304 -66.7944 -28.047577 36.066734 26.437216 48.983147 0.22629537 -6.2660356 6.2397003 32.201622 2.1875348 -13.117707 -10.9269285 22.693483 -36.78195 -1.1749943 -6.0829606 -38.837215 26.730013 90.65845 32.8761 -12.673252 43.47479 -34.42711 16.23735 73.35365 -38.496536 17.994339 -15.960888 7.776286 -61.06361 -33.672974 9.405238 5.868037 8.870586 26.72065 45.33551 71.354416 -25.61026 -17.40566 -5.8106747 10.414069 42.412003 74.23828 -25.685926 -2.9210165 7.333903 -29.558567 -22.233835 -61.47258 0.4561826 -12.792472 30.641928 72.78844 -15.432857 -8.024205 18.310356 46.685673 -21.965557 86.73495 -24.577374 65.16148 -38.27741 -20.627413 -77.56455 16.254702 -2.9763262 35.19949 31.737974	Calcitonin is a 32-membered heterodetic cyclic peptide comprising the sequence Cys-Ser-Asn-Leu-Ser-Thr-Cys-Val-Leu-Gly-Lys-Leu-Ser-Gln-Glu-Leu-His-Lys-Leu-Gln-Thr-Tyr-Pro-Arg-Thr-Asn-Thr-Gly-Ser-Gly-Thr-Pro-NH2 cyclised by a disulfide bridge between the two Cys residues at positions 1 and 7. It has a role as a metabolite and a bone density conservation agent. It is a heterodetic cyclic peptide, a polypeptide and a peptide hormone.
70679144	2.0506706 11.184406 4.7470474 -14.49161 2.6561828 -20.29575 -3.9566345 9.450931 -4.3930407 6.104181 8.805825 -20.398136 -4.081014 -1.1736212 -1.8480905 -7.0671573 -3.450423 2.8030014 -27.277868 4.676331 -16.065361 -14.808172 -5.6488833 -25.57711 -9.873557 14.950214 3.7512238 16.229649 -9.483428 -12.824575 4.2126036 -9.687463 -1.8292226 15.046291 19.766396 11.685969 -11.687889 26.263084 -6.400101 13.804892 -9.682339 -15.037975 -3.0749393 -3.3085754 -19.304651 -0.7731572 -4.6444006 9.874839 -1.5348902 22.845915 15.539153 6.0091715 13.218329 9.245294 15.879047 -10.916524 4.4978194 3.7404046 -0.5201685 -6.8570724 -3.0899143 -24.081633 7.196524 24.254097 6.5055704 1.1745977 2.9565752 -0.02453947 1.4338615 -6.3504252 -0.42407024 2.1504214 -12.939274 11.668868 -5.473188 -1.616955 -9.423857 13.927655 1.7806574 5.909934 -17.177643 -6.4729114 -1.0043436 13.354727 7.460509 -5.109263 12.594206 7.8927484 26.262117 -10.178334 2.8494096 7.3434963 7.6133337 -1.5488576 2.4510307 -0.3116255 3.93675 2.906015 5.5776706 13.485323 13.950542 8.856123 -14.485888 -3.6939976 -7.9381604 7.6686883 -1.1520224 8.22296 5.48381 16.74487 -12.28089 7.801763 -12.44523 -3.405981 9.872472 -7.871582 -5.331491 10.158978 15.279741 20.934671 23.096436 10.43998 -19.965689 -1.2883273 7.8315244 -31.839296 19.357027 24.66792 -4.9411864 11.897322 21.590155 -7.9597583 -13.024771 13.950569 21.140018 -4.444843 7.683902 3.0738368 31.137405 1.543591 -16.650072 0.6766697 3.2798893 11.7242565 29.27943 -30.277834 -11.527945 23.619759 -19.308382 2.8755586 9.456664 0.28529358 -17.002728 9.084058 -7.714585 7.794175 17.71803 21.909735 31.927923 -3.104661 -23.078259 3.9855788 -12.821574 -15.313809 14.889115 2.043442 24.757193 15.900726 -10.51798 12.114807 7.6695848 22.682178 0.7789444 -1.6734984 -7.059253 -2.4730363 30.336693 18.086346 -26.000454 -28.714422 -1.9246793 2.6180453 -13.549634 4.7033753 14.044111 6.6163764 -0.9204227 -2.0285797 12.585942 17.69353 8.344463 24.46385 -5.004874 -0.9612324 0.074540704 5.80734 1.7439575 13.20669 9.254643 2.125596 -10.143367 -0.8212704 8.97254 11.916548 6.359249 -14.331046 -0.16775092 1.5107974 1.8882737 4.4090548 -2.074093 -4.5023985 3.351094 -15.3654175 -4.1660247 4.772237 -14.329491 -0.70258313 17.217913 -10.344286 -7.124658 8.038816 -7.3061514 11.51169 -32.836685 -1.1507125 -13.501497 2.9905033 -11.693224 17.848005 0.09444298 5.0387807 -9.851798 -6.2447066 3.2529716 -2.02243 22.838402 1.4757216 -13.429766 -0.9617585 -3.788792 -5.7990003 6.379353 -5.7814255 13.884211 8.110379 2.3402557 -8.758775 -8.614518 11.827933 12.396781 1.2179412 -3.9702706 9.93223 4.1813087 -2.0544918 10.324919 -18.660072 -13.772902 -2.0592594 0.8764885 -12.019898 -0.28284514 -6.702675 10.3885 -0.77555835 6.056158 -7.662344 18.29839 -7.9505115 -6.7631607 -7.62914 -1.6485311 3.5775146 12.465487 24.92134 -6.8231316 -9.514196 14.615007 -4.0771112 -8.961222 -2.8336468 -4.267246 -1.6109058 23.064737 2.960916 -2.6487658 -1.0460546 17.433537 11.494727 16.546677 2.396673 20.465033 -5.6526055 5.203321 -21.571743 6.3878884 -2.0053885 11.577947 10.887915	N-(2-hydroxydocosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
102571796	4.845112 7.319952 1.9092954 -6.68488 -1.7544043 -5.5314436 -5.3307595 4.157715 -8.043362 6.206347 8.946987 -6.38801 3.734139 0.8248574 0.42880765 -5.015456 2.989585 5.1569614 -11.25322 1.9179296 -4.237637 -4.317518 -0.9067241 -10.520772 -4.965791 6.2234106 4.0956883 10.738168 -5.5017643 -6.587993 -0.8914134 -5.4353333 -2.7050576 5.4344254 11.022341 6.5727363 -1.2317036 8.799405 -1.3607564 6.3805804 0.3457305 -7.704674 -0.14013843 -0.54577404 -8.252694 3.1672401 -1.2792325 1.677352 -2.39412 2.9006498 7.4937897 4.8569155 6.122499 5.8868914 2.1009855 -5.2918777 -0.45200372 -0.1810303 1.1743381 -4.2670336 0.3108008 -8.625562 -0.75063586 9.972923 4.007264 0.55849344 1.8598238 -1.2275572 4.594617 -6.9001665 4.184319 -0.8478271 -5.857417 1.8185364 -2.6526248 2.142476 -3.6000907 6.3009105 2.7361114 2.439524 -4.907147 -0.569509 1.7323577 8.390305 1.4227865 -1.4830644 -1.0366728 0.8225901 9.569853 -5.53757 2.7734208 4.3577394 6.3893743 -1.9272201 -1.3661084 1.0924964 -0.19597311 0.35842872 1.5602032 4.106894 4.9736695 1.3360665 -5.6334043 -2.281262 -6.800925 5.4739404 -1.0486095 1.4034538 4.141681 6.332373 -5.126125 1.6525402 -10.235496 -3.8357215 -0.2998578 0.35185507 -4.8992677 5.3593173 5.8652062 9.392164 12.240658 0.68823934 0.34000307 1.0664082 5.8846884 -15.366733 7.540553 11.188382 -2.7734256 6.9576187 10.245241 -6.0873327 -4.059802 2.2008522 6.9835763 -4.8176966 3.0763526 0.5834495 12.407701 1.7388883 -3.4487488 1.1140146 2.0911245 5.7624874 8.783261 -14.294338 -3.6510787 8.177202 -6.7844906 -0.6959462 -0.85403425 -1.6753371 -9.255467 2.8425133 -1.4646437 0.4180744 1.4809842 8.802387 12.815727 -1.4917495 -10.528966 6.1869116 -1.2176269 -6.26084 8.0488615 -0.047368787 3.1894178 9.027426 -3.3930585 5.9963617 0.49359298 9.03026 -1.4148085 2.2884333 -2.4295974 1.8001689 11.628122 3.9699435 -6.8217974 -8.375957 2.525503 2.0686843 -6.484146 0.2380954 6.2482643 3.3988268 -4.344998 -0.88284916 4.10046 7.6534224 2.870802 12.0806265 -0.4001466 -2.5357325 1.7489922 4.678434 4.8800077 4.206937 5.445941 1.4238794 -1.6155777 1.1840721 2.2446682 0.8720138 2.291978 -5.3283806 1.1460738 -3.457066 3.5522194 -1.3427058 -2.6678767 1.6260757 6.1351485 -8.160029 3.3905 -3.6178432 -2.3112435 -5.4138007 6.442068 -3.32974 -2.5642421 7.3196607 -4.6915355 4.5083 -15.286415 3.164616 -5.9896936 -0.14320485 -4.832217 6.0098968 2.3356907 1.9291723 -1.342325 -4.151691 3.2414405 -1.8857065 8.135703 -3.3809786 -5.305727 -5.0645986 -2.4209192 -2.2503195 2.1215549 -4.22243 2.3344648 4.7899246 -1.602093 -0.33988512 -4.475467 8.745308 7.496772 0.9395755 -0.46801674 3.0241356 2.1429093 -4.831209 8.814392 -3.4137425 -7.560144 -5.064788 4.4606705 -5.520361 -2.6461205 -4.1386857 2.9364429 3.2884037 5.7100616 -4.1096835 7.9394975 -2.7286277 -4.498798 -2.5781012 1.2271394 2.7067294 0.08577263 10.706017 -0.65366143 0.4863935 5.895128 -4.73475 -7.118886 4.001254 -4.0052886 0.37986583 8.052296 5.3436527 0.9101245 -2.1372957 7.074236 6.695278 7.3890553 2.8972943 4.699484 -1.526194 2.0809717 -2.9323719 2.3753839 1.9187233 3.5113227 2.6941097	12(S)-HETrE(1-) is an icosanoid anion anion that is the conjugate base of 12(S)-HETrE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of a 12(S)-HETrE.
91972182	10.207682 49.63461 21.933002 -36.088593 1.2110465 -79.09131 -7.673222 26.917904 8.915367 23.812128 27.035366 -46.042736 -23.548996 1.3880043 0.77484024 -22.559996 9.059782 2.7185981 -101.04919 35.95836 -48.46757 -64.46716 -32.387035 -64.09936 -35.968903 36.294044 13.727021 53.609406 -21.678852 -41.027916 11.519257 -36.63225 -4.8814673 48.615932 74.16848 22.849865 -30.278236 85.80949 -9.907496 30.818604 -48.367184 -16.313587 -2.2964063 -12.387139 -52.310204 -3.5920053 -12.269219 31.553589 -15.268045 78.78542 57.34371 5.1698623 48.233124 26.798584 56.58556 -22.749071 3.7660291 24.221994 -15.438566 -18.754662 11.338905 -65.83466 12.511047 74.912186 7.6006227 1.1292026 20.058449 3.286302 18.614628 -25.251694 -3.0936365 10.077767 -53.15295 34.15809 -10.381533 -10.223937 -51.300964 55.089817 5.2256036 20.370914 -58.45362 -33.46402 -11.145192 31.453173 27.538607 -17.029993 42.980507 26.951794 74.889366 -26.921728 8.228924 20.294353 13.972856 5.9294543 -6.8225656 -3.3354151 35.287254 0.2395284 17.773367 13.980257 52.594467 14.747043 -58.743668 -13.310396 -12.962708 25.709965 -1.5782492 6.2819915 14.842406 55.65528 -42.82715 27.887325 -22.151451 -5.974697 53.762516 -22.241331 -21.846401 26.685686 57.16145 49.651386 67.402794 21.864304 -70.31248 -15.88691 34.547836 -105.12983 73.70484 74.32025 -26.335232 45.516376 47.57804 -10.713444 -59.433975 64.638275 90.14992 -1.8266302 31.082281 3.0745258 99.9184 33.19244 -44.3493 -0.78079474 5.3310223 35.920242 102.96771 -85.70051 -31.476406 87.24345 -56.240902 12.317263 32.002666 18.450869 -58.577465 14.835766 -14.649034 34.25341 80.544945 74.62234 105.43816 -15.658614 -87.117355 8.136794 -50.053135 -31.84897 39.513424 -12.030643 103.59567 48.533833 -56.08382 29.688122 38.220722 66.14213 18.905983 -5.1470494 -21.478483 0.9850191 96.65239 62.630962 -50.81825 -58.867073 -20.46101 7.1193542 -51.094257 11.506638 32.557243 9.282448 -3.537626 -10.846451 40.008804 36.768963 32.486168 73.724236 -1.3205806 16.161015 -3.349529 23.054878 21.83868 29.653019 21.03481 9.60392 -31.433931 -7.567279 35.073036 56.843864 29.441523 -28.24723 4.828278 0.5597155 6.9219685 35.27973 -3.9004543 -14.043648 -3.9948509 -39.697475 -13.14996 16.862255 -36.132053 -9.467004 53.348988 -24.379004 -17.768251 20.137215 -24.232298 52.14187 -90.77564 -21.481388 -44.071384 18.211084 -20.259596 41.906284 5.0125523 22.460787 -14.557324 -21.297861 9.812216 2.2394748 79.11965 -0.48273918 -56.64512 -19.638514 -4.380382 -13.425959 10.32549 -18.838785 48.807465 11.832187 7.9620166 -25.453966 -25.491709 18.857527 40.794384 8.065466 -22.0318 22.388924 19.822437 12.850937 27.420456 -68.89891 -36.74538 -2.605365 -10.853314 -39.110012 12.131424 -20.861612 35.277744 -12.245888 17.56123 -11.624703 58.95043 -24.290066 -11.58029 -8.068342 7.399679 9.4612875 55.36676 78.41978 -19.551167 -43.894005 41.243217 1.0802166 -17.01942 -12.833614 -10.200014 -3.6681104 60.922344 -9.538595 -11.250455 -18.594654 51.07734 18.943062 53.0774 -11.902793 79.10745 -15.114836 20.152868 -82.21349 6.554688 -14.40316 41.75326 39.132	Glucosyl-(heptosyl)2-(KDO)2-lipid A(6-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-(KDO)2-lipid A; major species at pH 7.3. It is a conjugate base of a glucosyl-(heptosyl)2-(KDO)2-lipid A.
86290204	3.1601377 5.266159 2.1491048 -11.476504 3.18039 -7.533717 -3.6820118 9.447285 -8.867967 4.4960403 7.588508 -14.426006 1.8558989 -5.8105865 -3.623739 -7.255542 -2.4092717 8.385025 -12.823584 -1.2464415 -8.547375 -5.209611 1.3939725 -20.592354 -2.7694762 11.709275 0.6708719 12.582327 -9.683415 -8.803029 1.1078331 -7.663227 -1.017999 9.7070675 9.427247 9.139018 -8.37193 21.643236 -2.883552 12.755712 -4.8968315 -13.689194 -0.6468082 -4.192756 -16.993048 -0.7439672 -4.712205 5.5810814 -1.1473925 10.665211 10.481898 5.9074316 8.1745615 9.362482 7.373403 -11.141299 3.162998 -3.2456677 0.97848135 -4.32636 -3.5036817 -17.473135 2.3060265 19.737764 9.12682 1.6488013 -1.313285 -2.1705062 5.955098 -2.625814 -0.32485577 -2.1640844 -7.563507 9.923929 -3.7204568 -0.09020881 -1.2988335 8.862867 1.934158 2.3336928 -10.887912 -3.52471 0.30400154 10.79727 3.9674363 -0.89491415 5.3620796 5.4741845 18.11092 -9.0881 4.3907332 10.827342 8.616022 -1.2883751 1.5198101 -1.8671023 2.5828335 -1.346304 8.401672 11.225447 8.183064 7.4911413 -8.149504 -1.6977677 -14.536941 8.857912 2.383201 2.072298 4.6504965 15.163524 -7.068908 9.068787 -12.546054 -2.5086231 1.1199957 -1.23184 -1.2937126 6.40342 9.271642 14.4273 17.244051 6.226592 -10.819134 -1.6561427 4.9916253 -21.452682 11.219971 16.758413 2.3697004 8.73399 18.399717 -10.686575 -6.690658 6.868247 10.49635 -4.0424333 6.964059 5.6845646 21.677158 -1.2559052 -11.19875 1.8742094 0.3404701 7.973091 16.72291 -23.463505 -8.330846 16.046453 -12.04333 3.2393403 4.736034 -0.40198165 -10.860215 4.71179 -8.242685 5.4076114 10.257515 16.321991 22.821394 -0.72597027 -16.289604 3.2021556 -8.973259 -12.015678 10.793559 0.93456733 10.101339 14.623531 -7.9852433 11.434897 6.781608 13.599957 -2.9034114 2.5337288 -4.1765437 -1.7564744 21.527199 8.44148 -20.220098 -21.463324 3.424131 1.4046795 -7.8455887 3.2294803 11.818191 7.945618 -4.5759583 1.6114165 8.7268305 14.653589 4.374284 20.57786 -4.5761623 -1.2236177 -1.9265919 1.5742638 2.3592389 11.459155 8.269247 2.297028 -12.064259 -1.3863844 5.3634095 6.594081 2.4078104 -12.402063 2.2809365 1.0700121 0.6452492 2.5589435 -7.2033143 -1.0944023 8.144262 -14.928029 1.3892851 -1.8917149 -12.319041 -3.6489837 14.457629 -5.461302 -5.8975086 9.761911 -9.380028 8.204411 -28.919464 4.0494084 -7.9824414 1.7673771 -11.35138 11.6039715 0.6433055 3.1191497 -10.065804 -8.615507 2.033797 1.9901156 18.775217 0.84139556 -6.8847723 2.4870336 -1.727684 -4.5349355 4.8038516 -3.1713302 4.819107 3.7310834 4.825997 -4.260041 -7.426137 10.538809 10.118736 -2.2180963 -3.3366156 2.9243948 2.1222034 -4.083362 10.362994 -11.143128 -10.53671 -6.936026 2.744916 -9.591018 -0.53038365 -6.54043 9.301532 0.34176055 0.744347 -10.873525 11.949686 -5.349574 -8.645956 -6.5896835 3.8457978 5.094906 1.4469216 16.62877 -7.2552814 -6.995775 10.379199 -7.2161965 -9.346272 -1.6306462 -3.7676058 -4.3382654 12.906802 6.5740027 2.670148 -2.766112 9.799619 7.6136084 14.0274315 4.069677 9.568223 -0.7564026 4.955782 -13.561958 9.567396 -1.1502458 7.175934 9.285172	13-PAHSA is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 13-hydroxystearic acid. It has a role as an anti-inflammatory agent, a human metabolite and a hypoglycemic agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 13-PAHSA(1-).
16051	0.97933125 7.720654 -1.4077435 -4.5028334 -0.3819538 -7.3248034 -9.333786 1.9556783 -6.1089196 3.07645 5.444191 -3.9768481 -0.6919595 6.775145 2.0529757 -1.093601 3.744917 0.5204557 -5.4477754 6.162542 -5.659316 1.3468096 -2.8749032 -5.610966 -1.8975569 -2.7060664 -0.9245327 9.199657 -1.6422797 -4.6179433 -1.0532717 -1.5885403 0.18918654 2.4763305 1.926655 1.6809675 3.4959033 2.303692 -1.8659952 0.060899597 -5.5269685 3.5891557 6.036406 -0.3427257 -3.4746618 -3.3812122 7.007866 -3.875891 -1.1730565 2.0171294 7.4742465 -0.23313706 1.2102222 -1.8807435 -4.0112414 -0.6656049 -1.9298877 -2.2611396 -6.3819137 0.655884 0.6439931 -1.0564592 -0.8645952 5.240751 -1.600281 4.160083 -3.040647 -1.1895217 0.07788746 2.1255395 -3.0288107 5.2046604 -2.3944194 0.7203937 -1.1392859 -1.6519631 -3.3462574 9.157501 3.537945 7.9507356 -0.4287452 -3.1073484 1.6449289 3.0705843 -1.495358 -6.03878 3.7845063 -3.998522 10.633866 -2.2643507 -0.60399795 -8.182624 -1.81518 3.0537822 -1.9254487 3.8262491 -3.4835079 -0.6383815 -8.034531 -0.47894627 -2.117014 -4.576619 -5.7469053 -3.0224137 3.2044652 2.08451 -2.008115 -6.5488477 -1.9097675 2.9403443 -1.2174804 -5.7068844 -2.966853 -1.6066207 8.02843 -5.2876863 2.7298152 2.7823231 2.1438015 3.9423888 -1.1235645 -0.5652792 -4.6299763 -0.20810406 8.420534 -8.203557 5.8769526 6.54154 1.3740649 0.5739626 5.2950673 1.1930901 -10.150284 4.7229786 5.3200665 2.8816879 -1.9491783 -4.7250204 -0.5979162 2.80644 -3.01724 0.9565297 1.095922 3.3589265 10.521443 -4.418465 -1.8053834 3.665133 -4.987664 2.6563532 7.8255033 -6.2255845 -9.848679 1.841469 -0.43685183 -0.23513606 1.8852404 1.0253377 3.0946105 -7.470607 -3.2467413 -1.5440774 -6.3672395 -3.1898646 -1.0719559 -4.0308986 12.964374 3.864779 -3.324689 -3.8892887 -2.1536682 -1.940094 5.896861 1.2254164 3.002936 -3.9740107 2.9623723 1.7826519 -8.259992 -1.2961503 8.21108 1.7661792 -5.157425 -0.030446306 4.3927717 0.6211518 -5.9914784 2.9534626 -1.9604666 1.8849635 8.507335 -1.4077778 1.3556211 -4.5708957 -4.7399325 -2.3305025 4.509346 0.7393881 -0.5701457 2.343933 3.0971465 -7.6323805 2.747804 3.4679227 3.8518841 2.992142 3.4470057 -1.7483249 5.122312 5.9750805 1.2668097 3.1131983 -0.72706556 2.228933 3.978245 2.1265674 -2.3560746 -0.22552887 -2.013443 -1.8563824 5.466938 -7.8794966 -5.264271 -5.263604 -7.3108754 -0.31456682 3.2262425 -1.2765975 -0.8908608 0.79113626 1.9616416 6.314758 3.5373933 -1.1550486 -0.29758668 1.3738039 -2.790206 0.7095338 0.17595156 -1.9379609 -1.6973789 -5.498667 -4.148627 0.118750736 -3.3967466 -3.0613675 1.021015 0.584013 -7.1394196 1.0034169 2.7883759 7.5162287 4.636248 -2.2763326 -4.483403 2.9542844 4.076211 -4.288255 1.0014728 -4.6653357 -3.58552 -0.75060964 -5.8233743 1.4017713 -5.7617345 -3.069264 -4.6560564 0.6693361 2.699866 4.6445613 1.1081841 -3.3504145 -0.31445566 7.733788 11.556628 -5.8654795 0.29762462 1.5345916 -2.8312497 -3.08648 -9.325855 -7.018586 -6.115257 7.2285914 2.6261604 -3.1382859 3.3791351 -2.1485946 3.6659725 -1.1902406 2.261365 0.1556287 9.110156 -3.8999975 1.2012603 -7.554577 0.11570136 -0.33958817 -0.5035979 4.7475595	4-diphenylacetoxy-N-methylpiperidine is a carboxylic ester obtained by formal condensation of the carboxy group of diphenylacetic acid and the hydroxy group of 4-hydroxy-N-methylpiperidine. It has a role as a muscarinic antagonist. It is a carboxylic ester, a member of piperidines and a tertiary amino compound.
86289486	5.082284 10.044128 4.626052 -9.707057 3.7710152 -8.582748 -4.5724077 8.289991 -6.4796095 5.8047905 11.783578 -9.165933 1.6980001 -2.6698546 -0.82334375 -6.5164676 -1.3746512 6.40859 -14.223763 1.163861 -10.205587 -7.3855023 -3.0191717 -14.895311 -6.1536746 9.293892 1.8049955 10.981176 -8.456649 -8.751642 1.0911789 -7.780741 -2.599172 8.507977 11.563591 7.816112 -3.9164143 16.610144 -3.1242485 7.3010974 -3.6977584 -11.622145 -1.8390936 -4.573911 -13.178281 1.2786311 -0.15930605 3.7360878 -2.126747 7.2826185 12.474099 3.7640169 9.390323 6.988982 7.9151382 -9.463932 2.4340298 -1.0747173 -2.304781 -6.053802 -0.32326603 -13.164309 4.788204 15.138857 6.130552 1.4853724 1.6724509 -3.7339365 5.8710523 -2.6980886 0.22829016 0.32993045 -8.428293 5.817727 -3.617937 2.6075869 -5.6187215 7.2056847 1.7072891 3.7374403 -8.910535 -3.3769085 0.7686778 8.389097 1.3923904 -1.8640964 6.359333 5.5402794 16.09377 -5.6368365 2.5157506 7.1868763 6.4222035 -2.1086025 -2.3248963 0.73975253 4.132898 -0.31930804 6.772522 7.915076 8.093548 7.3808775 -6.894944 -2.1598303 -9.585101 3.528392 1.9964042 -0.05568722 4.867622 12.576774 -9.1696005 2.0321221 -11.508548 -1.2144281 4.92219 0.39897838 -4.668924 3.6766756 8.655315 10.91706 16.641945 3.7254488 -10.954457 0.029928103 7.3854275 -20.835052 13.197045 15.688645 1.0343817 10.3264675 14.576802 -6.0847244 -6.7040186 7.309404 10.278046 -3.488329 6.228877 2.2067032 19.000177 1.1576141 -5.798188 0.3572057 1.4897188 8.240343 15.478172 -19.174837 -3.4140348 16.498663 -12.238788 1.8909723 4.82997 1.6152904 -11.371024 2.2677095 -5.325024 4.288442 8.170339 15.018467 19.16267 -2.4761999 -13.8263645 3.5927541 -9.050861 -9.51684 11.447794 -1.2464668 9.212293 10.102539 -9.821271 9.4185505 6.4533854 14.63902 -0.9350449 -1.0878342 -3.987517 -2.435302 20.261835 8.537107 -11.562109 -17.5534 1.1763376 3.3457906 -6.9372544 1.6630383 9.007435 5.448526 -1.4567381 -0.078056104 7.1645155 10.526151 4.418062 18.348148 -3.1273332 -1.8646314 -2.1288717 2.1617424 2.0926967 7.191212 4.801946 1.6812301 -9.637722 -2.0873837 5.4385037 6.53799 3.2376642 -6.1800585 0.28701717 0.37141722 2.279432 3.3040047 -5.028472 -2.4000096 5.081344 -10.494533 -1.73483 0.8594166 -7.288467 -1.5578599 12.551685 -3.5655599 -4.4495893 7.423735 -6.054266 6.116692 -20.987637 0.7516236 -7.6138573 -0.2889207 -7.94821 8.879163 -0.49951735 3.7415357 -6.5372705 -6.03443 3.1989164 -1.1649644 14.648721 -0.763344 -6.2949333 0.4638146 1.5957432 -2.1934557 4.987951 -5.999454 7.6835127 3.3869367 0.4596138 -2.8403478 -4.9027147 10.530187 7.9158316 0.35298193 1.191823 3.022884 2.5787756 -4.181171 7.7542496 -10.581087 -7.304276 -5.101214 5.0171165 -6.188889 -1.3095157 -6.6832576 9.845033 -0.43572137 2.3873742 -5.1203504 10.96507 -5.205288 -5.5880365 -2.646853 3.1747725 -0.39613235 5.5327754 14.007467 -3.4168053 -6.9808664 8.163249 -2.5637953 -3.0325072 -1.5252732 -6.144268 -0.88276714 14.023843 3.5123644 1.3843937 -2.391224 8.9004965 5.8335805 12.027427 2.9614108 8.692856 -4.11326 5.4849463 -9.010729 1.3052878 1.6769915 5.556268 6.2308407	N-hexanoylsphingosine-1-phosphoethanolamine zwitterion is an N-acylsphingosine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexanoyl. It is a tautomer of a N-hexanoylsphingosine-1-phosphoethanolamine.
86289712	-1.2642057 12.665423 0.2773779 1.3665426 1.900655 -21.821854 1.6749129 6.9310603 13.186806 3.746304 3.779553 -7.759221 -5.6220326 12.1932955 2.496615 -3.518885 6.3668494 -3.0089045 -25.884644 13.487576 -9.733451 -15.293382 -13.425956 -5.9087987 -9.607288 -0.39186162 0.4229781 9.400874 -1.9023721 -9.195944 0.4451973 -1.321217 5.5236115 9.757975 17.007225 3.7704 0.7111528 8.2923975 -0.1986541 -2.7657087 -7.88934 7.7502947 -1.8889697 -4.1958184 -9.328969 -0.56388843 3.638272 4.190113 -0.3475134 11.43494 13.901812 -3.7177713 8.439923 6.0318823 13.066994 -4.016124 -4.2912226 0.38784727 -7.919838 -4.4810667 3.391106 -4.7488794 4.7940044 7.929614 -7.4383936 2.6796923 4.511478 5.6282253 3.8686051 -3.7161283 2.910709 6.6107607 -14.390682 5.361267 -0.73560226 -3.4956763 -17.848818 11.9484625 2.5644958 5.4747415 -6.8008566 -10.170113 -1.4350728 3.114063 0.4798231 -2.4849637 12.243686 4.7310557 10.483756 -7.2714386 -3.1171513 -1.641983 3.6689835 4.4983296 -6.3003798 -1.3516027 11.71516 -0.5879861 1.8175902 -3.0837314 7.6393538 2.4502115 -16.2981 -2.3375866 7.6161194 -0.48518425 2.1274207 -1.5771589 2.1776989 11.683461 -10.607801 -1.9864932 -2.0467346 -2.161689 15.537247 -6.0553703 -1.3932643 0.5247113 11.452675 8.642584 10.862769 0.20213191 -19.238071 -3.6189675 9.825776 -17.629507 21.544811 10.928453 -5.415934 13.759046 5.47343 5.9414463 -16.791176 16.835796 25.984337 2.9872105 10.789061 0.585567 18.063564 17.346302 -1.5764412 -3.4171097 1.7225747 8.233095 24.656214 -8.965873 -5.458281 20.875938 -15.018482 1.1318908 12.906041 2.6461184 -21.353565 1.6113541 -1.2329142 4.996603 19.616982 11.641171 16.907791 -8.626308 -14.120888 0.9372565 -18.782803 -2.914094 5.806298 -8.620283 30.14625 7.89187 -13.726135 -3.619949 7.6791396 9.81591 12.271188 -5.1586 -2.4519584 -4.524121 17.85582 10.022614 2.8657427 4.159366 -6.531392 0.5787189 -9.385888 -1.0876803 5.549069 -5.1826396 1.2862511 -5.2885394 2.6491868 -5.344097 11.116977 6.0014815 5.501766 1.3571776 -2.673923 8.286827 4.878782 -3.3030763 -4.2763295 0.90727943 -5.621025 -8.483162 7.4244432 14.513811 7.1054497 4.436743 1.0304534 -3.8607597 5.137522 9.677499 5.302048 -0.07594214 -4.426858 1.5643499 -2.5746274 7.9935155 -2.4266655 4.2516365 6.7025476 -4.578376 -4.491382 -8.992163 -5.1535454 6.540176 -6.961876 -10.276617 -7.831661 -0.35954183 1.9964894 -1.5750647 0.28654492 6.5354877 1.2287447 2.2359297 -5.5158567 -1.6751518 11.247593 -2.2192736 -9.207113 -6.2952757 0.6518013 -4.427016 -4.7041545 -3.7636836 9.058233 -1.5790216 2.4867086 -5.7717805 -2.0737526 -2.6863635 8.663503 5.842036 -1.3160621 3.9274654 2.1922207 9.665937 0.44360417 -15.788346 -5.739102 2.0117226 -6.0121174 -5.830269 -2.7412686 -0.45424032 0.44644982 -5.4502435 5.4725018 3.5399706 5.8206034 -2.069335 2.9374328 2.2707434 4.581109 -2.1934197 16.157433 11.623418 0.14263795 -8.781127 2.940961 5.24428 -0.29563195 -7.233653 -4.103825 2.221397 8.774459 -12.114341 -3.7960598 -5.685394 10.920873 1.1838319 3.8006964 -8.076292 17.466532 -5.205317 3.1418388 -13.10747 -4.231865 -0.68384075 5.6446414 7.4177136	UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose is a UDP-amino sugar having 2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose as the amino sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose(2-).
440026	1.9118769 12.447737 -0.15446374 0.41008836 5.090279 -15.144879 -1.4507276 6.903573 6.783473 5.1590505 5.896435 -7.8891535 -3.401633 8.774536 2.2106771 -3.2105305 4.0198197 -1.1153796 -19.324764 9.520265 -7.287081 -9.265594 -10.401667 -4.830524 -8.691794 2.3343184 -1.0788021 7.8283014 -2.6208436 -8.112129 -0.003298983 0.9472016 2.1638567 7.575384 12.196356 2.4005787 1.557666 7.945835 0.06467523 -4.0727134 -6.238513 4.847665 -2.6294382 -3.5913453 -9.282871 -0.38361228 4.2290707 0.922073 0.07944617 6.6240497 10.420796 -2.003186 5.3122478 3.9895635 9.02361 -3.527863 -1.9696735 -1.2007158 -6.392084 -5.5850616 3.1987944 -4.440701 6.2339544 7.0849757 -4.263775 0.0009498596 2.1546335 1.7522331 2.8155267 -0.30347297 2.1177895 4.5861197 -11.262577 5.400349 -0.5505889 0.97630024 -10.956083 8.9902935 2.060933 3.86606 -3.8939853 -7.07031 -1.1361995 2.3811684 -1.5436598 -1.4533266 8.531076 3.8585978 8.81974 -5.642473 -3.0104666 -3.1949725 3.8666887 1.7367932 -3.8613846 -0.4863688 8.215671 -2.4293017 3.1049488 0.01801698 5.200819 3.4363356 -10.198165 -1.213775 2.5265133 -0.50900453 3.9380653 -1.6047741 3.221325 10.592679 -8.738375 -2.6000283 -4.3697267 -1.5269489 12.699491 -3.109591 -1.103295 0.034050822 7.392131 6.377241 9.414033 -0.665873 -15.514032 -0.5365383 6.6180177 -12.092139 16.364193 8.3934145 -3.359122 12.298883 4.894761 2.5489802 -10.878538 10.855871 17.59326 0.6232347 6.8271656 1.0454711 12.620611 10.359124 -0.21608056 -2.2566273 1.3034395 5.5982924 17.035496 -7.294851 -3.8286526 16.789646 -12.590667 3.357546 11.10301 0.8513223 -14.259959 0.8564521 -3.036901 5.8627276 13.383116 10.669012 11.97166 -7.466728 -8.007617 -1.9512285 -14.7536125 -3.4543226 5.3753614 -6.450406 21.14761 6.095449 -7.687783 -1.9259534 6.1547756 4.6754346 8.9788475 -4.356699 -0.38108146 -2.9880517 13.086483 4.645217 1.6850698 1.2489986 -3.4356573 -0.3634473 -4.4681644 -2.479756 6.7638874 -0.92081964 2.2705235 -4.570665 1.8695033 -3.8806803 9.098114 4.1530023 2.0094876 -0.008818045 -3.0539715 5.942322 1.9149233 -2.7380464 -3.3510137 -0.8025374 -4.619129 -6.498185 6.504895 9.711128 5.210814 2.5449092 -0.11004057 -2.9231424 5.176593 7.2895904 1.8108512 1.5815716 -2.1971033 2.7313466 -1.9691685 6.9378257 -1.0032731 6.174169 5.669152 -3.3475742 -2.8240328 -10.60471 -3.8524973 3.5209913 -6.9808435 -7.426878 -5.280079 -1.6872593 2.9904811 -1.9407133 0.84249765 6.5193872 -1.0425446 1.0241388 -3.5887578 -0.34783134 9.42605 -1.207588 -3.6478822 -3.835484 2.7641215 -2.9594069 -2.223486 -2.6463509 6.163155 -1.7464979 0.98159844 -5.3360653 -0.37434134 -0.3968806 5.762959 4.772205 3.4881284 2.1769643 1.1794505 7.5758734 -0.6708776 -12.903768 -4.7810764 -0.7361716 -2.490856 -2.4806721 -2.5778828 -0.13471995 3.7722447 -3.6009378 3.8786483 1.8520164 2.8153226 -0.56423783 0.4049453 3.8659165 5.7082477 -4.7785187 13.885285 7.202143 1.5549257 -9.381199 1.3319386 3.6203964 3.411517 -7.7634764 -4.8135605 0.36199072 6.612598 -8.342661 0.052675016 -5.182366 5.091081 -1.8286995 3.3177304 -5.073692 10.748557 -4.3823137 2.8189507 -8.527677 -4.4164414 1.9184289 2.7419896 5.2687373	CDP-N-methylethanolamine is a nucleotide-(amino alcohol) that is the N-methyl derivative of CDP-ethanolamine. It is a phosphoethanolamine and a member of nucleotide-(amino alcohol)s. It derives from a CDP-ethanolamine. It is a conjugate acid of a CDP-N-methylethanolamine(1-).
23749	-2.1851764 4.2406454 -4.935676 -1.2476344 0.68164533 -8.527066 -5.4606943 1.4823672 -7.2160683 8.384309 9.664655 -10.541619 2.9668992 4.405693 6.081585 -2.5836678 2.160057 -2.3990524 -12.552108 5.4530334 -6.0350456 -3.253112 -1.5402641 -3.9766717 -0.35432413 -0.8115411 -2.2943678 2.9595568 -4.4917197 -7.393951 -3.5202146 0.51855373 3.2523935 4.5502467 -1.2149732 4.9084907 -1.4149923 1.7266628 3.7841678 4.1581817 -3.9364285 2.006084 -1.7036914 0.144839 -1.3427131 0.6531644 10.258306 -6.481069 -9.126987 1.8095036 9.167424 1.9520969 3.0673025 4.7859964 3.1446953 1.7742336 -6.1695485 -1.2368859 -5.4583855 0.022110417 5.22078 -2.917933 0.72825086 -1.029968 -3.0162215 4.8935347 1.1189672 2.3308206 -5.3927298 4.5444994 2.5285394 -0.3177792 -5.135442 2.87212 -2.9668272 -4.830166 -3.6563046 -1.1755487 8.515336 7.1890078 1.4503609 -7.7270126 -3.9678304 3.6851463 -2.8242254 -3.2872553 2.2530272 1.2415888 6.078263 2.1781998 0.65293336 -6.533821 -4.065891 2.9262724 1.1384009 2.0364928 6.576947 -4.60451 -6.2209396 1.6865449 -1.0981771 -0.35093623 -7.487438 -1.5747294 7.1353498 -2.1342611 0.8137399 -1.4261886 3.3268905 3.3696294 -9.733275 1.4338648 -3.0375655 -2.1288595 5.2979198 -2.333318 3.5019972 -2.2773228 -0.046281524 5.330662 2.1830988 -3.570784 -5.5917 -5.720619 8.456279 -1.6032176 2.885726 7.397507 0.9226968 4.069786 2.3240528 1.9863955 -4.2141805 1.3564264 1.4558653 -1.8402219 -0.7068187 -9.780565 3.4674168 1.9707047 -3.6872215 -0.37922683 3.8622556 2.813014 13.272576 -4.172134 -4.181617 4.3091908 -6.434608 -0.5678206 8.365098 -6.9558473 -7.51299 -0.0641141 -0.23382166 0.47372442 4.86443 1.0418085 -0.20290911 -2.7413235 0.5440794 -0.6159385 -5.578615 2.4254978 9.243049 -2.2836301 11.977009 3.5550785 -5.0528855 -7.404214 1.8597617 0.22716302 6.8370605 -1.6305538 3.9469512 -1.513217 11.316586 1.1124439 -8.083119 -2.1277404 4.6003876 0.6713414 -5.412204 -3.6364436 1.6310445 3.1124496 -7.92508 1.3611344 0.76943505 -2.455388 10.009685 0.44488716 2.1028273 -2.072349 -8.120147 0.9610907 5.6569037 -0.22666562 0.58236516 -4.3605447 -2.7255878 -13.30397 3.6793118 4.590211 1.7555269 0.12041515 1.4977039 -0.18890637 10.521418 5.2857537 -4.8368 11.394311 2.6984875 3.9863102 5.543977 2.7928853 -5.003519 6.288307 2.1457834 -4.6394 0.8017192 -10.858047 -3.5735352 -2.074473 -6.1658373 0.44856706 9.997782 -3.8332026 1.8507267 -2.2358267 1.3674556 10.725007 -0.06465611 0.12318385 -2.631394 1.5494118 -7.456279 -0.53461343 1.983433 -2.5902014 2.46338 -6.503233 -1.3882062 1.7245516 -2.5628936 -4.100584 6.4234223 -1.9959081 -4.162548 6.486784 -0.6679863 7.4689546 5.242619 3.3807764 -4.953187 1.6312357 2.4410205 -5.020606 2.4008865 -4.1669497 -0.0038963817 -4.014981 -5.290668 2.5064056 -6.0360994 -3.3296084 0.027672842 5.859311 3.5579748 4.393913 2.1995637 0.70187914 0.32852137 10.724605 9.724492 -5.685355 5.356145 8.454221 4.2329583 1.5977927 -5.5977063 -10.773912 -5.979717 5.9668803 9.823703 -4.690345 5.2599983 1.4088286 3.325801 2.5703716 5.3243113 -1.2721337 6.3604274 -2.9387076 2.786082 -2.8965242 0.44612008 3.8929017 7.0152216 1.6567122	4,4'-azodibenzenearsonic acid is the monoazo compound formed from arsanilic acid. It is used as an immunologic research tool. It has a role as a hapten and an allergen. It is a monoazo compound and an organoarsonic acid. It derives from an arsanilic acid.
23584319	3.2606807 5.646461 -4.600909 -2.7177758 -3.3456762 -4.211423 -6.066928 3.4940083 -0.39477283 7.657664 3.8917341 -8.335603 -2.12099 13.61273 4.3787165 -0.50429857 14.207832 -0.5858569 -10.450609 3.853212 -6.6293073 -10.741679 -7.664642 -4.2647142 -5.9372916 3.4636447 -2.5784688 18.452122 -0.21833359 -5.365241 1.0659137 -0.6910074 1.4225436 6.1547923 9.14194 0.15750709 -1.0692799 5.047588 -4.696028 -1.5935718 -6.1422024 0.25757888 10.849235 -7.2057533 -1.9167651 -5.733884 4.399179 -3.0278983 -1.9765332 5.484647 7.5510406 -5.530318 6.7385144 4.729658 1.5847648 7.468875 -2.937203 3.1975276 -1.1473434 -0.8436955 5.016892 -6.186447 -4.944541 8.498718 -0.39636606 -1.50182 3.644764 2.8719501 2.602755 -0.7741469 -2.2756145 2.3501942 -5.783265 -1.7702618 3.2092462 -5.294133 -2.6239967 11.651595 9.44128 6.274708 -1.7955799 -2.7917418 -0.53124976 7.1234384 2.6404274 -5.658175 3.5152228 -5.9823103 14.633128 -6.0640607 3.1162179 -2.508657 -2.697324 -1.033332 -2.6948695 3.815645 0.08702779 0.6523686 -6.1349134 -1.8374774 2.511644 -11.852504 -10.053138 -1.6350381 6.8070064 6.089545 -4.8158736 -8.054897 -1.6752257 10.202158 -7.094298 2.5329702 -0.24942252 -0.84322536 8.030558 -5.740045 1.005356 -2.6617727 8.660387 11.529405 3.2125943 1.3637896 -4.662757 -1.7432028 10.101283 -13.031933 10.087604 3.750794 -4.119722 8.98807 5.12873 -1.5283167 -12.66389 2.1749575 13.0000925 7.081835 3.040712 1.703992 9.882797 9.980281 -7.1244907 -0.8893227 -0.26572865 6.617335 3.3147118 -8.632386 -6.722868 5.567887 -9.860178 0.010240439 -2.321312 -5.5177636 -12.886689 3.587562 3.6320405 -3.3148394 7.231918 4.872457 5.281659 -6.3638783 -3.7774792 1.9985645 -4.090822 -7.0461955 -6.5869613 -1.8403096 9.265766 3.3172557 -4.7819204 -4.0357776 -0.5630028 4.4824486 2.937364 -2.095929 -1.0420833 -6.3965306 -1.0726577 4.7507257 -3.1990209 3.1912951 2.5341456 4.036605 -7.140573 -3.7375247 7.783584 -0.07902537 -10.752874 3.9060698 2.9962564 3.3511283 9.937975 3.091909 2.5903566 -3.7340138 -2.4264293 -1.127522 9.065117 -0.70950294 2.5884202 3.150442 1.9026041 -5.300908 6.7069874 8.852456 0.9654713 1.1944009 4.18149 -3.0071077 3.1554284 6.1781125 -2.4030025 6.580932 -1.7723856 -8.543152 7.3655295 0.4784699 -1.0949287 -3.0413597 1.1526573 0.8796578 8.031643 -6.2682076 -7.631999 0.8584174 -4.9084983 -4.8136344 0.19501296 -1.3382874 2.2133386 1.3050439 1.4670198 3.0506399 6.6899858 -5.9176145 2.0267973 2.8815222 3.9661407 0.8485903 -0.94613725 -8.623858 -2.3184583 -4.06667 -8.059183 3.4590256 -5.5367246 -4.080091 3.314603 4.608589 -4.739725 -3.5225134 3.6469889 5.2880883 1.0864664 2.4368331 -1.8450786 7.476618 9.203797 -6.6354275 1.960452 -5.2154346 -7.381568 -1.8151951 -5.4873133 -0.14350721 -9.614484 -3.8175106 1.3542857 -0.67075104 4.32568 -1.8507937 -1.2285736 -2.5120945 -1.1725614 14.092075 9.749084 -5.1528554 -0.97695535 5.8249097 -4.1047196 -6.905378 -15.986938 -5.757772 -4.259782 2.6743455 1.2143962 -9.229951 -9.903549 -2.5762773 11.196067 2.7585578 3.5670223 -0.35210907 15.084837 2.2962513 -1.9654536 -13.776725 6.359893 -2.339561 3.2405574 9.670989	Callophycoic acid E is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, a 2-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid and an organobromine compound.
91972256	2.0608249 3.8423243 1.8408195 -4.0066447 -4.3890977 -6.4118843 -3.4078069 1.2515433 -5.444737 3.8434715 6.7965226 -7.4981966 2.0724487 -0.1812354 -1.2638572 -2.3238392 -0.662763 0.030228123 -6.629754 2.3216755 -6.1737933 -4.823865 -1.5446105 -6.6386943 -3.862088 3.0822597 2.2666295 6.7428675 -3.4695063 -5.4888573 -0.39970306 -6.591372 -3.7125418 4.128321 6.6899276 3.8765402 -2.204934 4.9313455 -1.2365576 6.5681977 -2.0532107 -3.6944394 -0.31257957 -1.1406832 -4.7819905 0.6729351 0.20119098 1.4202381 -2.0977454 4.6257005 6.557588 2.0145118 2.595658 4.404128 2.5967584 -1.0526735 1.751853 0.70125526 -1.7375622 -2.198857 -1.3109784 -6.5941963 1.2180768 7.659322 0.033008993 1.30089 4.2169285 1.3483803 1.0915718 -1.8643346 1.0158982 3.207504 -4.8846374 -1.2279236 -2.3346741 -0.29111975 -3.458294 3.068511 0.75312024 2.6834705 -3.2966635 -0.5658254 -0.34552574 5.633213 2.979096 -3.993376 0.47398597 1.5759063 6.858387 -1.2954682 1.0699433 0.7550077 0.8467624 0.3817275 -1.578125 4.699256 0.12197224 1.4818155 -2.3653402 0.62932765 3.0383334 -0.47489762 -3.9769099 -2.5160384 -3.09375 -0.8399761 -2.4453444 1.2464592 -0.94194794 4.2676077 -2.1403139 -4.0821395 -6.8037324 -1.6203481 1.5527647 0.6651646 -1.2834755 4.542376 4.254973 5.058999 5.3121095 0.5020599 -2.101824 0.25032344 3.3060224 -6.769553 7.086163 8.649749 -0.8676486 2.1249802 8.406564 -1.3244156 -5.6457605 3.6108272 4.7323217 -1.2635254 1.2461205 0.8630841 9.036225 -0.13529538 -2.4645994 -0.40390345 -1.032458 4.155799 5.7207537 -8.842796 -0.65427667 3.153722 -0.8899356 0.42849648 -2.4608693 -0.7784997 -7.8943815 0.7896523 1.5761083 -1.0260279 2.7695975 4.2811675 6.2815123 -1.6145111 -6.643023 2.8400838 -0.70142615 -6.0024705 1.9882406 -1.9012766 4.73604 4.462965 -4.093037 2.7403522 -1.4121902 7.219185 -0.21297655 2.162622 -2.7396705 -0.48992288 7.659033 6.7155433 -4.3039393 -8.604584 2.470544 1.1039407 -5.106252 1.8536434 4.09751 -0.18477 -3.5605142 1.1188552 3.2033849 5.575337 2.8009872 7.7992516 0.8677636 -2.0604243 1.240345 1.2893388 4.4543014 2.7994592 0.7942305 -0.13466202 -1.3899697 0.54522055 2.853792 2.6739528 1.0282407 -2.032119 2.0597174 -0.7122558 2.8599403 1.3516281 0.5136893 -1.5739365 2.7293484 -1.6770583 2.3978658 1.3959422 -2.691895 -3.4878588 3.1255496 -1.2630992 -1.615224 3.1437886 -3.5474725 2.9774117 -10.259624 1.768301 -3.6587536 1.5301306 -5.1852865 4.1011133 2.6084228 2.557468 -2.105797 -3.1890552 5.1188846 -0.98324543 4.9900217 -2.4748132 -3.2114065 -2.489089 -1.2192192 0.93093854 2.225984 -1.6863146 2.3954773 0.13098624 -1.680002 -0.31456572 -4.141658 2.2038379 5.435727 2.2051356 -1.2983601 2.4004874 -0.071894154 -2.3714008 4.009506 -0.9900385 -2.3959897 -0.56072795 3.5823803 -3.0685859 -1.4110997 -2.4797091 1.562035 2.968491 3.2841644 -0.7339741 5.9719934 -2.7498686 -0.0843537 -2.6614094 -0.050112456 1.8135449 3.9561226 3.2695768 0.71952164 -0.8174859 1.9202282 -2.8431387 -4.314646 2.7810059 -1.6863024 2.6349795 6.4254284 2.5143263 -0.06014429 -1.1502583 4.257513 2.4265857 7.295264 1.9178264 4.3252845 -5.3861637 -0.8695877 -5.0894837 -1.2420315 0.77948904 1.523279 2.8040516	Ketomycolate type-3 (XIII) is the conjugate base of ketomycolic acid type-3 (XIII). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond and a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.
131841559	-2.0334113 0.74283946 -1.8228776 -2.0851488 -1.2886901 -4.651079 -1.3100612 3.0576122 0.2424755 0.9271464 1.7932403 -4.278902 -0.33094218 4.08325 3.3395314 0.5212239 2.9839084 -0.54939365 -6.218085 1.9443396 -3.127051 -3.6151292 0.3634774 -4.0021057 0.5128283 -0.17812791 -0.99651104 4.092003 -0.95230037 -1.9423941 -0.86605 -1.3410742 3.221673 2.7821865 0.5436199 2.9090598 -0.42903447 1.4729953 0.80324537 0.119309425 -1.4863573 -0.22746241 -1.7971679 -4.4190564 1.1778141 0.27066123 3.9495022 -1.3296031 -0.1272423 3.5839262 3.3670974 -1.1297244 1.9541185 4.171872 0.30595404 0.38662523 -4.043482 -2.3065474 -1.1243317 -0.8795731 -0.8139181 -1.3429075 -0.72660106 -0.92714894 -0.9376855 0.5920331 1.8640308 0.3533583 -1.1465764 3.0667543 3.1166704 -0.14468992 -1.2092222 -0.303186 -2.5242548 -2.9650922 -2.7027328 2.5148888 5.944519 2.8372447 0.7180461 -3.3591285 -1.0582863 -0.24511503 0.93376744 -1.7825792 -0.81303185 0.2889213 3.9359841 -0.7584451 -0.18568371 -2.3831153 -0.40959528 -0.6287008 0.4589976 1.7478714 1.3410572 -1.4804657 -2.5831392 0.3105852 0.89101547 -3.4903598 -4.5050597 -2.0098026 1.6374139 -0.2226657 -0.59472144 -0.85687375 0.9646846 0.013415813 -1.7152967 -0.69118947 -1.15661 -0.45032924 3.911504 -1.574801 1.0566411 -0.33134085 2.708283 4.068882 2.494741 -1.2755703 -3.3294916 -1.8006847 3.4220004 -2.652743 2.9630623 2.982217 -2.1831489 1.5009565 1.5375104 -0.057014704 -6.2022223 0.53031385 5.534347 4.1407185 -0.1754987 -3.3545034 4.5023313 4.0333285 -2.5633252 -1.1807415 -1.8221414 2.2898552 5.14112 -4.312051 -1.777748 2.0215268 -3.3776011 0.75668293 3.1704082 -2.19289 -8.189016 0.5700988 -0.091015995 0.7135079 4.89272 0.18888122 -0.8874661 -1.9268434 -1.1085448 -0.7012727 -0.9300108 -1.2118477 3.5706286 -3.3623052 4.7828846 1.7787644 -2.1499279 -1.9946644 0.5336558 0.6600889 4.525065 -2.776548 1.6735879 -1.0513008 2.757616 1.6141489 -1.2616627 1.4445589 2.5557063 -1.5983658 -4.17997 -1.839628 1.6208818 -1.2519841 -3.5405052 2.157157 -0.044041906 0.93428147 3.2173398 -0.34346148 0.8510387 1.2973667 -5.3228774 -0.6543517 2.8381798 -1.9195163 -0.8419766 -1.4710326 -0.49529272 -4.165954 2.1110644 2.3180523 -1.0842819 -0.6408406 0.5383383 -1.7207506 2.2840395 2.1871884 -2.754777 4.608397 0.06428984 -0.14257759 4.2035403 -1.2495437 -1.0125486 1.4357052 1.495178 -1.10291 1.802618 -2.8810663 -3.7281127 0.9222828 -3.3119125 -0.34942812 3.2158446 -1.880776 1.573698 -3.7075377 2.4576194 4.2247915 1.08713 -0.2528055 -1.2934991 -0.7660471 -1.4828331 0.25245813 0.59164214 -0.58249664 1.2779825 -3.7719405 -2.7884448 1.4087065 0.8648527 -2.035901 2.6006484 1.2012867 -1.6216817 1.0910313 1.9649066 3.1760688 2.7479556 0.9808717 -2.5177765 -0.16229108 1.835628 -4.0972342 2.2290382 -3.1612358 -0.06907834 -2.6443222 -1.4677632 0.9212274 -4.862279 0.3064708 0.023424849 0.9452774 0.7051642 1.0367433 2.2109795 -1.3109126 1.5554779 8.191035 5.7586193 -1.595463 2.1238525 2.4409516 -0.7440903 -0.8603858 -4.973967 -3.1825445 -3.173035 1.3544097 2.9691932 -4.159092 1.2374842 -1.0168221 2.4787595 0.46135494 1.8086594 0.26417533 3.8127751 -2.7986767 1.5665379 -3.203516 2.2589278 -0.022762798 3.4003413 2.1820168	3-bromo-4,5-dihydroxybenzoate is a dihydroxybenzoate that is the conjugate base of 3-bromo-4,5-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-bromo-4,5-dihydroxybenzoic acid.
146672861	-7.4843907 20.596663 9.957568 -4.7226405 -0.3698164 -51.168102 3.7717774 -0.15188214 27.13652 11.975319 2.2124476 -13.330603 -23.245094 11.7377 10.22534 -5.0379457 13.936282 -20.967213 -61.026363 30.042164 -16.33294 -42.789864 -30.54893 -16.442488 -21.20887 7.5366383 9.490579 18.661108 2.404257 -19.043804 7.6416674 -9.576893 5.8747754 25.006716 42.053226 4.184024 -14.385002 29.755648 3.6765153 2.0233264 -27.762161 11.644741 -1.4621384 1.5376781 -11.467662 -0.57479453 -3.1228745 19.995039 -6.499669 53.3901 21.259378 -7.4309335 25.739012 7.2434597 36.916855 1.2025807 -5.8123446 27.972189 -8.673248 -8.734162 12.976228 -20.529541 6.795992 20.162893 -17.303307 -0.32600564 15.619222 8.341637 -0.6604712 -16.731867 2.195662 13.086119 -30.641083 9.955822 -1.6798434 -14.462185 -42.69515 29.171991 0.133387 9.50264 -28.63294 -20.45369 -13.359453 10.162897 17.065863 -10.038307 22.464159 9.401979 26.46043 -7.4385214 -3.169405 -0.07785892 -0.933254 12.139096 -6.235495 -6.8487234 22.246527 4.74168 -2.6133535 -8.170864 27.142124 -1.6465617 -35.869022 -5.196751 20.542202 8.240455 -6.5310106 3.5527163 3.9350967 18.55024 -20.269361 12.666443 4.519671 -4.435654 39.277187 -24.59935 -11.854024 15.859172 26.962824 22.077787 22.293121 10.476042 -31.57779 -9.137833 19.594015 -50.07094 42.463196 25.961548 -30.249037 23.064468 2.8824403 12.99528 -37.190605 44.270912 55.95018 8.462132 10.400938 -7.0553017 48.85345 34.57653 -20.961443 -1.4064608 7.834424 15.0041685 57.632637 -28.735638 -20.805744 45.543804 -32.399635 5.4604297 19.164925 13.312255 -27.20244 11.63278 2.2906682 15.589592 49.483337 29.61596 53.013706 -12.292873 -49.116707 -0.77179515 -25.56502 -3.6680355 14.9318495 -8.229342 71.772736 20.233505 -30.527912 2.9836705 20.679224 29.00132 23.407864 -8.074587 -9.527257 0.43040216 43.458862 38.493797 -13.235242 -10.474358 -25.0281 3.3555257 -27.891323 4.121277 6.9353113 -4.5312347 5.307554 -17.500324 12.086928 0.15792072 21.642017 16.891964 7.9962544 13.237605 2.7980354 19.55259 8.711915 5.399009 8.310326 5.090583 -1.7652051 -2.9096298 15.653041 35.14592 14.349659 -4.748437 -2.8397946 -0.06019248 -1.1238331 19.93344 7.1785994 -7.390674 -17.90102 -10.5889635 -9.834506 22.519363 -9.687196 -2.1062126 15.649624 -12.715517 -3.8363981 2.2087364 -5.210225 27.14506 -18.633352 -22.537657 -25.776964 12.617102 6.481163 17.069244 0.29712927 8.014072 3.0253887 0.75923014 -2.084978 3.3775513 27.779055 -0.30536157 -38.0714 -19.130373 -4.266856 -1.5565944 -0.33844122 -7.6945395 23.47003 3.0455785 2.4265928 -17.248604 -8.758302 -2.6368794 13.160611 9.050143 -14.123479 15.750303 14.164163 18.46945 3.237093 -38.144997 -15.176176 8.145518 -15.830323 -19.025726 6.1731677 -4.389575 7.9247885 -11.017922 19.2259 14.226817 28.262663 -10.087858 2.055858 3.6079807 2.107197 3.6172528 40.431286 37.533604 -6.929445 -18.75803 17.496386 16.508743 -1.1232564 -5.34287 6.55127 0.7299124 27.919704 -23.139233 -14.680106 -6.791175 31.312616 6.9522505 19.078966 -19.541681 48.603878 -7.349631 10.424711 -44.187084 -8.160706 -9.779092 23.385862 13.915855	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAcO[CH2]3NH2 is a branched amino hexasaccharide consisting of a D-glucosyl residue beta-linked to a 3-aminopropyl group and which carries an N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl unit linked (1->6) and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl unit linked (1->4). Its conjugation to the carrier protein CRM197 elicits an immune response to type III Group B Streptococcus (GBSIII) indicating that it may suffice as a synthetic vaccine antigen. It is an amino hexasaccharide and a glycoside. It derives from a beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
1990	-0.5904237 0.6371705 -0.015061036 -1.4830928 0.06138583 -2.0101523 0.21989836 0.47600013 -0.48331285 1.0885725 1.6650645 -1.0673614 0.27620468 -0.9365875 0.46296424 -0.997779 0.17927659 -1.1681116 -1.9496077 1.4027903 -0.8746623 -1.9187297 -0.833914 -1.452661 -0.33050093 -0.18176138 1.734288 0.9328675 -0.27894205 -1.764803 0.02405437 -0.55433625 0.30301827 1.3224845 0.8678004 1.6391659 0.10861589 1.0149026 1.1962862 1.4120313 -0.14023411 0.8498542 -0.643105 0.065730125 -0.9545795 0.503516 0.18546234 0.58383304 -0.42238873 2.0016809 1.2908885 -0.0058157295 0.6646005 1.1479207 1.4393831 -0.19272621 0.5107707 0.77416337 -0.37773898 -0.5558794 0.5413085 -0.39335316 1.6496643 0.1809442 -1.9176416 1.3661866 0.9400425 0.17885086 -0.3109381 0.13968325 0.7165993 0.623977 -2.464418 0.2519137 -1.1814375 -0.38232157 -2.210953 -0.27001595 0.6999745 0.80193084 -1.8271507 -1.1558591 -1.3228148 1.3347256 1.2897553 -1.4201026 -0.24252662 0.18420814 0.97336864 0.44122875 -0.6327045 0.38914788 -0.15637776 1.9897305 -0.12514958 -0.0082387775 1.1078701 -0.35578993 -0.58957154 -0.3501522 1.0912775 -0.020695202 -1.0522736 -0.7113397 -0.09725143 -0.536713 -1.3262485 -0.3115694 0.1617934 1.2647084 -1.6462485 -0.31094384 -1.3884917 -0.09793259 0.7446896 -1.3364505 0.42587784 1.7863715 0.19900277 1.6731834 0.5156214 0.07759163 -0.14349887 -0.5991562 0.7231688 -1.1766891 2.5772793 1.7141058 -0.87451416 1.0814 0.81010944 0.9776696 -2.4191213 2.3515942 1.0585225 -0.26596594 -0.51150125 -0.8668024 3.7386816 1.5346502 -0.40280247 -0.6867147 0.076517105 1.4452262 2.4050333 -2.8007398 -0.52904904 1.62723 -1.3286548 -0.1332742 0.05544731 0.09560053 -1.6419753 0.95721316 0.42636725 -0.6135198 1.5321085 0.621636 2.1278243 -0.9278244 -2.5447662 0.0153677575 -1.0192976 -0.76507604 1.1057893 -0.9001656 2.2137623 1.5302879 -1.8283112 0.017745502 0.34538764 1.572719 1.2955551 0.4549104 0.06752421 -0.5818276 2.9288929 2.616911 -1.5069861 -1.6918283 0.5775455 -0.5368371 -1.3445971 0.98263973 0.62568456 0.24470219 -1.2100087 0.035302714 -0.007282421 0.30116627 1.8581462 0.97009516 0.745897 -0.60569954 -0.28927273 0.45033562 0.8548249 0.036330312 0.6508885 -0.1577009 -0.80636644 -0.64963686 0.3353035 1.3116689 -0.773507 -0.2770006 0.8113322 0.68501955 0.75867057 0.8970651 -0.12331149 0.39328426 0.09620827 0.028706506 0.77624494 0.8428684 -1.1669872 -0.13072738 0.32706383 0.17653714 0.14587516 1.5942383 -1.2887534 0.7644588 -0.78112763 0.68735147 0.041742563 1.1517813 -0.74394226 0.91826403 -0.5122349 0.6529837 -1.7230036 -0.52152246 0.5218082 0.67603594 -0.34712952 -0.29088855 -1.169731 -0.46054605 0.9075046 0.98872423 0.40589035 -0.8307419 0.45865893 -0.30092683 0.16602057 -0.18693727 -0.7359158 0.8437885 0.7915491 0.81838834 0.4362661 0.7661134 -0.8992889 -0.30458844 0.8230862 -1.0485729 0.5607079 -0.002279207 0.0224749 -1.5193062 -0.46798697 -0.36641702 -0.19824776 0.43816352 0.84617364 1.5726205 1.7499415 -0.56964004 0.012547985 -0.092444636 1.1026297 1.698021 0.92618227 -0.14807229 -0.04107441 0.42440864 0.71375406 0.649448 -1.4464116 0.6450573 0.5311651 0.27334076 1.368717 -0.8391831 0.67513555 0.40006924 1.0565522 -0.060156956 2.4975772 -0.9239161 1.2284148 -0.9171157 -0.29945403 -2.2106261 -0.48952562 0.32145017 1.8207797 0.3738832	Acetohydroxamic acid is a member of the class of acetohydroxamic acids that is acetamide in which one of the amino hydrogens has been replaced by a hydroxy group. It has a role as an EC 3.5.1.5 (urease) inhibitor and an algal metabolite. It derives from an acetamide. It is a tautomer of a N-hydroxyacetimidic acid.
44140631	-2.6530054 6.288095 -7.1957855 -2.6220338 0.98548007 -15.749916 -9.355142 9.174479 -0.4707856 4.823771 10.555068 -14.000528 -3.4801733 11.145384 9.615527 -7.496229 3.9829426 0.34799153 -19.634666 7.264016 -10.53315 -8.428195 -0.43372086 -9.354164 3.175983 -1.8411196 -1.7033539 8.861546 -8.577226 -8.203775 -3.8638518 -2.184303 5.394964 10.008322 0.57996947 9.962062 -0.7490686 5.946712 0.9674854 -0.7278723 -3.3889246 2.6918771 1.650633 -6.0123177 -3.0108473 0.4320392 14.617565 -7.424567 -5.2547593 8.109343 9.842815 1.6588874 8.191666 10.524747 -2.9870543 3.234245 -9.744404 -7.1775384 -6.692987 -4.429466 3.2123513 -2.3054748 -2.2028012 -2.0539234 -8.955089 4.06698 4.216017 6.73546 -2.8220649 6.882698 7.122289 -3.4449763 -3.715304 -2.1155074 -6.113887 -7.3048525 -10.19436 12.250073 17.555962 16.556406 3.0620103 -10.021429 -2.0667777 2.7926807 -0.38934696 -1.7452313 -4.952345 2.3177593 10.573362 -1.2877506 -1.7406765 -8.308203 -5.659982 2.458157 0.6810002 2.9247491 9.007346 -5.639345 -9.283372 3.381164 -6.72063 -6.2598834 -12.224704 0.09948346 6.8310566 -0.0014161319 -0.9386121 -5.889243 4.463046 -0.45336723 -12.77715 -0.316562 -3.0030038 -4.4812703 12.013043 -1.8139689 5.6410475 1.125872 1.3108579 16.499306 9.170234 -3.9568524 -10.505104 -7.7932315 11.485995 -5.485577 11.74456 5.3581448 -2.3115659 5.5912795 8.285684 1.1885388 -10.659709 5.9616947 11.8264 4.245365 1.3532552 -9.373153 5.8092265 12.4602 -6.532289 -3.8422055 -1.8138524 4.581614 17.934086 -6.4987016 -6.4604216 6.9696283 -8.53132 -0.91941357 14.935238 -10.292492 -12.845696 -0.6057576 -2.2228312 0.78772604 10.468707 -0.554979 -0.65952224 -7.4992447 -1.0062335 -1.8826058 -7.93196 0.24401854 11.807463 -9.134641 15.374096 5.442149 -7.922418 -6.8007827 4.398724 0.8790029 12.558521 -3.041175 3.155012 0.15427737 11.828331 4.881727 -3.946961 1.0840789 8.414923 1.6347466 -9.484626 -5.0507717 3.9482174 2.8382592 -8.964485 6.870816 2.3999321 -0.16101247 12.287603 1.5450675 2.7491868 3.5360875 -12.277957 -7.1080837 7.7018886 -1.1631052 -3.2939117 -4.3790812 -3.4896371 -18.967587 5.2201033 9.69333 0.5855675 4.637102 2.642308 -4.023185 11.820526 7.2371297 -7.4763947 13.604135 0.9216962 4.8728127 9.858128 1.2584152 -1.1849467 3.7823148 -3.140958 -5.4163694 -0.6949121 -12.358669 -13.529964 -1.6574411 -8.211041 -4.337244 10.777255 -2.8027213 7.480275 -5.5552454 5.0691967 19.159023 1.2713124 -0.78359437 -3.5641394 0.40231043 -0.034249425 0.59866506 0.0035746396 -3.3673997 2.4604797 -11.748053 -9.30466 3.1766753 -2.256656 -4.6924715 13.792193 -0.23006737 -7.1348844 1.6064302 4.4260063 9.433232 9.032622 -0.15216373 -9.474536 -0.3813319 6.37311 -8.167499 4.6676126 -12.983222 2.0255518 -8.616144 -4.199574 8.182551 -8.538151 -3.7862465 -0.04678611 5.1916146 1.6908383 9.213686 6.0113926 -1.8221359 3.2299113 20.389158 18.849302 -4.9303637 6.9697247 5.201998 2.5725892 -2.4182408 -12.950954 -10.723271 -5.9147353 11.478687 11.962691 -11.077586 8.512901 -0.6111055 10.720628 0.73561406 10.307099 -3.2237484 12.061598 -5.672908 2.09617 -8.609541 2.1170409 2.3112626 8.159727 7.917398	Alexa Fluor 488 para-isomer is the 6-isomer of Alexa Fluor 488. It has a role as a fluorochrome. It contains an Alexa Fluor 488 para-isomer(2-).
11517	2.163289 2.8546274 1.161738 -3.3814268 0.96318877 -1.581206 -2.452115 2.7599068 -3.370487 2.226738 3.562886 -4.3436003 1.1769826 -1.8193662 -1.4086809 -2.794149 0.44170123 2.4111962 -5.000487 -0.6131263 -2.6515954 -1.8773865 1.135534 -6.026982 -1.2377169 2.270715 0.001409296 4.3472266 -3.583461 -3.7979453 0.47590613 -3.0922945 -1.1250728 3.3677967 3.4968987 2.5134497 -2.0949643 7.2189007 -0.6604756 4.0046916 -1.6031877 -3.3195462 0.07266576 -2.2621338 -5.105494 -0.32366383 -0.9575454 1.8525329 0.32199717 3.753579 3.9578664 1.5312228 2.6537838 3.100834 1.7809898 -3.093126 1.5626678 -1.8875742 -0.29515037 -1.4169998 -1.3060368 -5.703861 0.8842826 6.9046564 3.0825148 0.97783124 -0.10925542 -1.8037171 2.5111134 0.13900506 -0.28809762 -1.0511684 -3.5357475 2.6837573 -1.2501621 0.1985717 -1.3592181 3.712137 0.46087074 0.5184506 -3.2933314 -0.89736295 -0.10712032 3.8173501 1.1561663 -0.19058944 1.504043 1.9497911 7.0468674 -3.3876321 1.5827017 3.7136912 2.2854776 0.026403457 0.47725314 -0.20525405 1.9852561 -0.5968047 4.021421 2.9924767 2.4696093 1.843016 -2.3083577 -0.2537722 -5.3920097 2.9766169 1.3990376 -0.5648051 0.56672084 5.632863 -2.5700142 2.0670006 -4.6997657 -0.9695575 0.27429315 0.47558528 -0.31759727 2.5935965 3.031569 4.1509156 5.6915064 1.3179476 -2.94974 -1.0250646 1.7125764 -7.7698193 4.4887815 5.040768 1.6611633 4.2634177 6.51858 -3.3961408 -3.0495281 3.6807346 4.102469 0.3269378 2.0181074 2.3701484 7.4155035 1.3928015 -3.6973348 0.8842814 -1.4388033 2.1293855 5.6909437 -8.18848 -2.5455718 5.3433247 -3.9766812 1.8849679 1.1916358 0.7115859 -3.8770266 1.4575465 -2.8259335 1.6615208 3.7676055 5.663623 8.241464 -1.2396878 -6.7395372 0.81216115 -3.6650546 -4.02189 4.2300396 -0.21192764 4.042356 5.2166524 -4.0067616 4.13999 3.673806 6.032183 -0.80060124 1.5215993 -1.5657225 -0.25081897 7.492931 3.8472102 -6.193859 -6.943741 0.8618284 0.8112148 -2.931311 1.0626662 4.032763 2.082927 -1.4171345 1.1257908 1.8815111 4.210592 0.827271 7.124404 -0.8023783 0.35773617 0.09489003 -0.47307765 1.4477867 3.947859 2.3061929 1.4093536 -3.748182 -0.93396384 1.4392854 3.0301054 0.09421609 -2.887657 0.317184 0.7989849 -0.3613838 2.0413156 -3.238547 -1.0955997 3.1890268 -5.115547 0.7600487 0.4488574 -3.6271515 -1.8808687 4.2290955 -0.8801692 -1.8632158 3.564974 -3.81092 3.1405973 -9.61748 1.448324 -2.4525535 0.4458189 -3.3381824 2.224687 0.94722074 1.1087995 -2.6327212 -3.7820556 0.69651496 1.6895047 6.5715957 -0.15713699 -2.7610471 0.13697039 0.083209425 -0.44231826 2.5136585 -0.8789822 1.5551869 0.6504136 2.3239796 -0.65059227 -2.207554 3.1583815 3.1574287 -0.42206854 -0.73054755 -0.05460158 1.1136057 -1.7087326 3.2708662 -3.2103994 -3.11202 -2.8192568 1.7778451 -2.964352 -1.3378004 -3.373702 4.0689044 0.4172942 -0.4756468 -3.2520158 3.622185 -1.4166573 -2.0759823 -2.764457 2.241191 1.6132438 0.9228966 4.9268055 -2.3498902 -2.4003797 3.9287496 -1.422883 -2.980822 -0.43691257 -1.6876227 -0.84853816 4.748453 2.4146008 1.9252123 -2.2509477 3.3755026 2.7741587 5.1134896 2.062036 4.3624887 -0.6937665 2.7383513 -4.7563653 2.1617694 -0.19000156 1.7566273 3.2733529	Butyl octanoate is an octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with the hydroxy group of butanol. It has a role as a metabolite. It derives from a butan-1-ol.
4139109	-1.2336682 1.4706815 0.33253083 -1.6064944 0.87176037 -3.3525503 -2.5729575 2.2400866 -0.65570563 0.50766855 0.5457207 -1.9278473 1.8012887 1.7529583 0.65434206 -1.2447248 -0.7536961 1.1804345 -3.377463 1.6199114 -3.6441042 -1.1457382 -1.5201629 -2.850754 -0.5373512 1.3386126 -0.31889793 2.1551485 -1.6983781 -2.5410411 -1.2378613 -2.0322886 1.7941692 0.9989794 0.34671474 0.99348474 1.5077975 2.1068056 0.6379562 2.5818772 -1.8340226 -1.3047423 0.34798327 -0.124160305 -2.4012394 -0.0032519102 1.8242264 -0.6352047 -0.72351754 0.37900427 2.243428 0.045013882 3.029167 2.17054 0.65519136 -0.87945855 0.67136896 -2.3864555 -2.4353151 -0.59080243 -0.9046183 -1.3934706 0.58454645 0.95238274 -1.2834872 0.33540097 -0.5000377 -0.16506562 0.7606794 -0.5395689 0.013299882 2.2742982 -1.7686017 -2.0346355 -1.9860007 0.81772643 -2.5587473 -0.78512686 0.95223296 2.8010418 1.347583 -0.96396244 0.8666778 1.1837888 -0.33072516 0.36616078 2.1656573 1.532804 0.29154068 -0.06562455 -2.4710133 0.4609115 -0.81687415 -0.10847845 -1.0455745 0.8195855 -0.3365028 0.9273653 -2.346671 -1.5222096 -0.55535686 -0.6233129 -1.9317662 -2.2576623 -0.056171328 -1.457404 1.416857 -2.1120038 0.12767887 1.6957178 -0.31309727 -2.3455093 -1.704457 -0.6811042 2.1189952 -1.0525929 3.5681772 0.55383337 2.544313 1.9291766 2.4855225 -1.2571796 -3.2728126 -0.5221552 1.8474067 -2.4616952 3.058428 2.3885713 2.4731479 0.966179 3.2909262 -0.30826187 -2.8493695 0.8907998 3.5062807 1.8821344 0.6017428 -2.871245 4.782263 2.9945316 -0.168724 -0.04188388 0.8338779 3.3960876 3.5836425 -4.2428894 0.6719406 1.0384227 -3.311312 1.2059716 1.9885582 1.1529148 -5.6011705 -1.7542512 -0.29498404 -0.62743604 3.3293004 0.3127278 2.0575845 -2.199403 -1.6667942 2.0909462 -2.0468132 -2.4959137 1.1601915 -5.2523947 2.634247 0.7139287 -0.80673784 0.45978683 -1.6775318 -0.55179214 2.9771957 -0.69741106 1.4623438 -1.5511894 1.2161767 1.049659 0.52303195 -1.8707025 3.4820786 -0.7854508 -0.88075083 -0.72639644 4.071699 -1.9144775 -2.9637632 1.9417974 -0.5160533 1.0365962 7.1571045 2.5420403 -0.27064806 -0.8163278 -3.1192758 0.06123267 0.37468845 -0.44615158 -0.4395231 -2.681458 0.0029064715 -3.5129578 2.0584092 1.3077044 -1.619217 1.7410849 1.4345647 0.9986421 3.2165844 3.5789351 0.5929014 2.1081388 1.4400239 1.1923678 3.082128 0.25398362 -2.224737 0.5063602 -0.077368475 -0.17246163 0.96193624 -2.9016001 -2.834182 0.10642478 -3.7189465 -0.71948946 1.4778653 -1.7320031 -0.58987767 -2.0252264 -1.7784022 2.096125 -0.48402518 -1.4527564 1.5576264 0.82976705 1.6115485 -0.09162621 1.1853907 1.2165871 2.0798647 -1.5083042 -2.601756 -0.57431746 2.0426514 -1.9295965 1.6551408 1.6916093 -1.2049524 0.24294627 2.9028575 1.6512674 -0.4358897 0.50909585 -2.3560903 1.3226433 2.7506742 -3.8000517 -0.018453136 -2.005648 0.068146974 -1.5886873 -0.7100122 0.69269055 -2.0704477 0.19387963 -0.4853923 -0.027020946 1.5998127 0.3180028 -0.8652692 1.3495587 2.5189466 4.5634203 3.5580976 -2.7287073 2.5118215 0.34597135 -2.7412772 -1.5697634 -0.790746 -1.7903649 -2.2341435 0.7318263 2.7310734 -2.6157906 1.1940899 -0.7284763 1.0250701 -2.2374585 4.984448 1.1487848 1.1913399 -1.6872345 -0.59879994 -1.1078173 -0.16073531 0.31959188 2.383545 0.99902564	Imidazol-4-ylacetate is conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an imidazol-4-ylacetic acid.
102571782	6.050665 10.97175 2.4961927 -9.020143 -3.0438175 -9.811783 -7.006888 5.598349 -8.805565 6.606476 10.439302 -8.6470785 2.6925507 3.5316083 1.6217082 -6.6835938 3.893135 3.33064 -15.843311 5.259164 -6.6480393 -8.21925 -4.2010736 -10.794978 -7.135942 5.4839025 7.960902 11.244078 -6.1032305 -8.831282 -0.8973042 -4.823113 -3.678003 6.3835115 14.157948 7.683286 -0.5360588 6.397653 -1.6951561 5.1239815 -0.7301198 -6.0790243 0.32124677 0.5458089 -7.7650113 5.6117687 -1.7871262 2.5562613 -3.435314 2.7253532 7.5879107 5.3597517 4.173352 5.1448417 1.2204447 -3.626542 -0.62323016 1.8075782 2.0803475 -5.5540404 0.5134747 -7.8865533 0.83865 8.180295 2.2425313 0.5680473 4.1262527 -0.7748636 3.5320666 -7.679372 7.3177295 1.1625519 -7.280338 1.4254844 -4.875308 1.4217478 -6.4620504 6.9910645 1.9538989 5.3251376 -5.873461 -1.1881661 1.0551372 8.553446 2.101261 -3.3411512 -2.2288961 0.87035334 10.532643 -2.6332996 3.0671952 1.7582489 5.3650975 -1.2516888 -0.72945184 3.3883362 -1.8779012 0.117938176 -2.761835 3.5522645 6.2391057 1.0807385 -7.0647235 -4.6547914 -4.214494 4.77933 -3.9945242 4.618177 3.6894007 4.6649137 -5.852141 -1.2663829 -10.328896 -4.7395463 1.1528109 -2.1454897 -7.216017 6.7340827 5.5790567 11.171782 12.437537 0.5877801 -0.19922933 2.660552 5.5640306 -14.005208 9.351343 11.098764 -4.807286 4.812336 9.220918 -3.010117 -5.054251 2.9742167 8.529942 -6.5673656 1.0688487 -0.42804193 14.917659 1.5334957 -3.2737203 1.0610186 4.1881523 6.995715 9.931777 -14.756514 -4.4787264 7.567987 -5.535337 -1.3019978 -0.5875796 -2.0672464 -9.632049 4.0811315 1.356828 -1.9502634 1.4222095 9.571694 13.341159 -0.49205506 -10.685541 7.410489 0.40691036 -6.3969274 8.435626 0.02206202 6.0900116 8.569049 -2.3522778 5.5289845 -1.5655196 12.334714 -1.4568691 1.2760974 -4.903486 2.9205809 13.609941 5.9504285 -6.1970444 -9.23962 3.0536227 0.4590323 -10.96541 -0.087186635 5.0249896 3.7615778 -4.6823306 -1.0913877 3.4365983 6.9010186 5.4253035 12.870014 0.6897653 -3.6561515 3.5903726 6.605083 6.835705 2.8496628 5.5058355 0.82970345 1.2565203 2.5717852 2.2356937 1.1434805 3.6590583 -5.0472794 0.7956013 -5.010253 5.709052 -1.7914549 1.0148325 2.1751902 5.433369 -6.022825 2.936976 -3.0096726 -1.470564 -4.8573923 6.9126105 -3.842618 -1.9927518 7.0320163 -3.68002 4.2449856 -13.783037 2.5106356 -6.9889126 1.6779919 -3.7658627 7.0971704 1.9944375 2.954614 0.030802205 -2.819389 4.421097 -5.8050537 4.722178 -4.17741 -6.279023 -8.447664 -3.632355 -3.1192377 1.1168656 -6.698847 4.6960845 7.1392474 -4.6849146 -0.55092007 -4.58901 7.268229 8.156258 2.8217082 1.4383535 4.457567 1.5227857 -6.209721 9.166648 -1.8255519 -8.488377 -4.0867734 5.1489224 -7.4622774 -1.9403758 -3.5060484 2.4811437 5.018347 10.069961 -1.7838966 8.594305 -3.272117 -2.9009306 -2.476803 0.10437407 1.8307141 3.7731586 12.10216 0.23914969 1.648744 4.792623 -3.322725 -8.074922 5.754151 -3.9098716 2.216444 9.97478 3.4383018 -0.7376999 0.14809504 8.961168 6.9780397 7.2343106 3.2444758 5.1243935 -3.03816 -0.6017832 -4.428912 -0.74550396 2.9839513 6.0670323 3.4004178	20-hydroxylipoxin B4(1-) is a lipoxin anion that is the conjugate base of 20-hydroxy-lipoxin B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a lipoxin anion. It derives from a lipoxin B4(1-). It is a conjugate base of a 20-hydroxylipoxin B4.
46878494	7.802134 21.339056 9.377551 -14.125136 6.1752954 -30.466066 -3.8500993 19.049873 3.7772653 14.070334 20.051725 -15.874178 -1.2366828 2.7114465 3.541883 -15.769154 2.04459 -1.4018527 -32.18644 14.620308 -28.515059 -22.348082 -24.101896 -21.537716 -17.51584 11.235521 9.477121 17.099897 -10.427812 -20.323772 -3.7882931 -7.9117227 2.6342382 19.958158 20.122427 10.377874 3.3469727 21.868675 1.7038382 13.405425 -16.221983 -4.3815727 -3.6889164 -5.736641 -22.054947 2.8755922 8.884266 0.58218324 -8.351411 10.3577385 28.17637 -0.3059333 15.778592 14.314869 22.982124 -5.6011 7.851438 -2.075077 -10.920182 -11.827701 5.4175663 -12.140677 12.150517 13.03139 -7.0061607 2.3097615 10.994255 1.7267799 5.7720304 1.7555975 2.6088898 11.70994 -23.415512 5.764257 -7.638173 1.84965 -22.423376 3.510188 4.216273 9.506662 -14.136588 -15.750599 -4.3010783 8.767683 5.9530597 -5.1725063 11.620298 15.065976 13.95089 -4.9958196 -5.035308 1.6405898 3.8059046 7.0399604 -10.915921 1.1290909 16.202585 -3.643277 1.9280378 3.9135046 11.561852 10.869199 -13.380349 -4.0791936 -3.3607316 -6.269201 -0.9408451 -4.2954097 6.4959655 25.039642 -22.445923 -8.565182 -14.372803 0.14118218 16.88448 -0.9021275 -1.1397889 -0.43542853 15.746508 14.797912 23.118238 -5.374617 -28.182158 -2.729508 12.984801 -26.904232 34.402138 21.1843 -1.9845757 20.85174 18.379871 0.76396626 -19.388527 21.814568 26.856447 1.1436555 6.9956756 -2.1122887 34.397385 13.843283 -0.45799634 -8.335165 7.963483 23.35611 32.46114 -25.938812 -2.2567532 29.539888 -23.823446 3.1546931 15.79792 3.1420205 -24.7578 0.5405626 -4.5693517 4.0065975 22.538403 21.510517 24.361319 -11.233518 -20.572517 4.357566 -22.012875 -15.321724 10.537989 -20.940155 32.159172 13.084805 -22.798895 0.93856245 4.402522 12.949703 11.45007 -7.760909 2.641841 -10.093204 29.690777 14.472231 -2.075084 -14.293467 8.202294 -0.053934008 -9.3007965 0.14416634 13.814088 1.6392664 -5.5032887 -2.161245 6.5383506 4.0440564 20.289957 18.84674 2.206141 -5.8496757 -13.94348 5.2846203 3.0751078 -1.454209 -1.3571895 -4.5937276 -14.727537 -12.51824 12.961803 22.366562 0.42435965 2.4232166 6.208294 0.24434614 16.1095 16.890673 1.7294313 2.6765654 -1.3596249 3.718758 1.6094759 12.524722 -10.790233 5.4977713 14.030337 2.2709608 -0.7853092 -4.625786 -11.503192 9.346897 -22.104763 -11.761469 -3.6109328 0.7403306 -4.8299317 0.67711776 -3.8488407 15.171467 -11.80088 -9.781288 5.8675904 3.026851 22.07467 -5.755138 -0.9197761 -1.9066901 13.622366 0.24284305 -2.7025304 -10.316912 14.961192 -4.7164454 2.97641 -5.3571744 -7.458324 1.8310419 19.99461 10.301228 6.3721595 3.1167657 -6.004298 7.9585238 10.843956 -23.557388 -1.316811 -5.3692536 2.012586 -12.592758 -1.704347 -3.2956104 8.681402 -2.692107 8.571797 8.443393 17.59507 -8.404735 -2.0035172 8.712003 20.003263 4.705673 29.26801 2.259861 1.4944307 -12.487102 -3.5641966 2.2072554 -0.11887914 -7.6085367 -11.360275 0.31334093 19.446398 -8.451148 -0.52251816 -6.5691476 11.539065 -7.3044477 28.601067 0.9698011 17.891811 -9.000806 2.7960582 -20.419882 -4.3009496 9.617674 12.335152 8.043008	CoA-glutathione(5-) is a pentaanionic form of coenzyme A-glutathione mixed disulfide; major species at pH 7.3. It is an organophosphate oxoanion and an organic disulfide. It is a conjugate base of a CoA-glutathione.
5460837	-0.24395207 1.596526 -1.123661 -0.763702 -1.1188416 -1.5325406 1.219723 1.7272695 -0.6783988 0.327373 1.64191 -2.980576 0.85911703 -1.0289737 -0.77746373 -1.1788437 -0.7331083 -0.7021508 -3.6549647 2.4896808 -2.3147736 -1.9329003 -1.6096982 -2.0297763 -1.3180182 0.94449174 -0.12404618 -0.13286798 -0.724866 -2.6993754 -0.25410157 -0.4226814 1.0521008 2.1979427 1.3129008 0.85742384 -0.3727811 1.3055058 1.4963849 1.6964185 -1.2921588 0.26790795 -0.5410276 -0.2982434 -2.6779773 0.8088828 0.16953203 0.30120766 -1.8852209 0.8090603 1.9422499 0.24693626 -0.63048804 1.0049099 1.2779388 0.4019274 -0.032489568 -0.46559352 0.027198028 -0.83244187 -0.67956686 -1.2964128 1.9427048 2.9332743 -2.1683564 1.8877459 0.8909792 1.0647722 -0.25758842 0.7536483 0.35503495 1.5798038 -2.2262366 -0.3282963 -1.1535813 0.031471267 -1.2164608 0.5392778 0.20415622 2.325882 -1.7458557 -1.1472567 0.15584825 2.1117494 0.8080026 -1.5094715 -0.21897072 0.92009753 1.517848 -0.275853 -0.37891936 -0.30967224 -0.37297168 1.121796 -0.5130398 0.60503995 1.1919044 -1.4466009 -1.1112561 0.15783298 1.3487613 0.601852 -0.8224905 -0.62017417 -0.25150797 -1.0314239 0.45365104 0.222714 -1.0304933 0.9592222 -0.602649 -0.5829294 -1.5898275 0.035303153 -0.7558626 0.21766372 1.0379717 0.8498033 0.7723945 1.7116885 -0.49144953 0.054006457 -2.4495099 -0.5408295 0.19233295 -1.0691606 2.431673 2.2993808 -0.22220552 -0.07099268 2.9837234 -0.2307429 -1.7107192 1.3849374 2.19257 -0.69685775 -0.26580518 -0.027725518 3.6472054 -0.22082031 -0.0011284389 1.1608572 0.7089199 1.3766742 3.3668997 -2.0028594 -2.1733382 2.3513403 -0.9603378 0.80985415 1.2428453 -0.35117674 -1.9293983 0.56394815 -0.21132462 1.4289894 2.3519893 1.6102529 1.0694606 -1.0155083 -1.52276 -0.4933779 -1.0535761 -0.09686823 0.22598018 -2.77519 4.2277603 1.6546491 -1.0985187 0.35166594 -0.3708822 0.43211204 1.0033925 0.10241444 0.14657074 -0.14904031 4.00561 1.167324 -1.7419791 -2.3378284 1.2113379 -0.9866944 -2.057664 0.20416836 1.7566172 1.8722837 -1.3763524 -0.56362456 1.2836567 0.42383456 2.5188503 2.0604796 1.0131222 -1.8253622 -0.1625464 0.89014256 0.92647433 0.8661814 1.0680891 -0.875772 -1.5563314 -0.5550338 1.1486119 0.60685575 0.49894 -0.7660996 1.0365899 -0.46272978 1.0895519 1.2747148 0.594836 1.0039128 0.7319546 0.32581127 1.9630425 1.0440832 -1.9908942 1.073488 2.043113 0.68254006 -0.08504691 -0.08261211 -1.1362513 1.4488236 -3.8272958 0.33888102 -1.8843627 0.020467564 -1.5227872 1.3109229 0.7569443 2.6141596 -1.4837774 -0.5705024 0.11464487 0.46039918 0.5639574 0.20031315 -0.1649043 -0.4963122 0.9400722 -1.1968 -0.2650855 0.31167448 -0.61833006 -1.6782855 -0.07873825 -1.1025306 -1.8711863 0.23735216 1.6892055 0.5966488 0.8135817 1.3192624 -0.4673373 0.93253905 1.431834 -2.3761573 0.20547365 0.15452346 -0.4329772 -1.4059137 -0.8047639 -0.042456415 0.6732521 -0.34535483 2.1151946 0.1881063 2.0613801 -1.1112978 -1.4287636 0.4851412 1.171326 1.185937 1.8982089 -0.8811208 0.15284406 0.07141106 -0.020823896 -1.4834685 -1.0926932 -1.6245579 -0.4297998 0.23233679 2.6757483 -1.3924524 0.15325798 0.8342728 0.7956971 0.08545301 2.6730244 -1.7955612 1.3570559 -1.519252 0.15545774 -1.5572083 0.5037445 0.35740772 1.4251933 0.3757979	D-cysteinyl radical is a cysteinyl radical derived from D-cysteine. It has a role as a fundamental metabolite. It is a D-amino acid radical and a cysteinyl radical. It derives from a D-cysteine. It is an enantiomer of a L-cysteinyl radical.
14429109	4.913191 10.94085 0.56336904 -6.357527 -2.9890497 -6.9605093 -7.922707 0.76929003 -12.731787 8.487584 15.166067 -7.5362325 5.4871674 4.13204 3.243999 -4.3136063 7.3646574 5.812069 -14.44824 4.946957 -0.8548274 -2.5183065 0.43012238 -8.756451 -7.0623207 4.997927 4.333853 12.596967 -5.4266605 -7.115466 -0.4104742 -5.574107 -5.155595 5.0402756 16.232265 9.028667 1.0360402 7.6251974 0.27465844 5.6448407 2.7586503 -8.686485 -2.062289 -0.58719516 -8.897556 4.325388 -0.11735538 1.6300877 -3.848459 3.7414918 9.223089 7.225716 7.0583286 6.7313924 1.5444027 -4.7846575 -2.8662977 2.022391 1.2506518 -5.4856596 1.2308592 -10.153548 -0.6807651 12.21941 2.1461866 1.2994626 3.6072083 0.16941148 5.079408 -12.341754 7.0161543 -1.7798766 -4.9484425 0.43075296 -1.2090771 3.9425962 -4.840997 9.3509865 4.9560423 3.9113138 -3.751713 1.5118095 3.407986 12.961063 2.6346285 -2.087747 -3.8681302 -1.850123 11.129037 -8.579879 2.9732323 2.2475748 8.933713 -3.0679355 -2.6128857 0.6429306 -2.2681582 0.90285033 -0.6614289 3.3916981 4.772655 -0.04841222 -6.531387 -2.2612062 -7.1352696 6.8890986 -3.1031373 2.5174532 4.4289107 7.0864716 -5.5717998 -0.6056667 -12.682801 -6.7460465 -1.7495345 2.121293 -9.9904585 10.070413 6.709359 10.13246 14.652244 -0.31291896 5.507598 1.9738168 11.042342 -19.581776 10.795702 14.51516 -7.4071918 10.626401 10.091772 -7.111321 -5.0775743 2.1593704 9.199624 -6.23835 3.2356193 -0.5060592 12.783747 4.8810496 -1.7749224 0.04281023 4.5890517 5.587102 9.089137 -16.096684 -4.3592205 9.547418 -7.371551 -1.9432014 -2.1921873 -3.4978943 -11.867655 3.3957956 -1.0575781 -0.2693372 -1.5448334 9.451403 14.746671 -3.4603813 -11.243366 8.020486 0.4494236 -4.746811 10.613844 1.2568566 2.8679972 11.04381 -2.7794979 5.064062 -1.9005963 8.909349 -0.57119936 4.4319415 -0.8980392 3.9415827 13.034485 3.2607632 -6.0696507 -4.240941 1.259561 2.748627 -7.048757 -0.67154115 8.15817 2.6145236 -5.7379913 -2.784541 4.483903 7.3013062 3.102406 10.968485 2.317653 -3.2050443 4.6566777 7.657449 8.851447 3.3300228 7.195729 2.8001947 2.4528694 3.1415029 1.3099818 -1.2187814 4.195122 -5.050716 1.3322282 -7.5870147 5.017363 -3.6660721 -2.4447317 4.3650527 8.938508 -9.55181 5.729366 -4.4410806 2.9592783 -9.257321 5.702301 -4.9520817 -4.1219435 10.943225 -6.4147935 3.9384184 -16.457651 6.019771 -10.011442 -1.2167861 -4.700857 6.167425 6.3893642 1.9387665 0.67619187 -5.9571886 4.298991 -1.1025082 8.811482 -4.206998 -9.75079 -9.636938 -4.1434603 -1.5143173 1.6469023 -3.553317 -0.36785066 5.765142 -4.444653 0.6151811 -5.1310444 12.829813 10.272712 3.1468682 -1.1603816 2.5461934 4.808188 -7.2999735 11.667372 -0.43672386 -10.788746 -6.496811 6.36627 -5.462741 -5.4446425 -4.600939 1.5022379 3.726834 10.694277 -3.7844908 9.449733 -2.548002 -5.1607037 -1.9947428 -0.53875864 2.2832747 -2.0174708 13.76052 -0.2072134 4.3498287 8.278358 -5.2715945 -8.8705015 9.037852 -3.2747946 4.6391845 7.8250337 8.728287 0.9698932 -4.732134 8.058369 8.227977 4.691616 1.4974234 5.385829 -1.9889764 3.1526952 -0.7202415 1.1432714 1.7301165 1.5224581 1.2817277	4-HDoHE is a hydroxydocosahexaenoic acid that consists of 5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 4-hydroxy substituent. It has a role as a metabolite.
393601	-4.764778 7.846782 -0.5419239 -3.6602876 -1.6606942 -13.046961 -9.328036 -2.6629605 -2.5037732 2.9733522 10.026467 -9.247585 0.96071327 15.884827 7.543093 -0.42445096 7.7992725 -0.09711465 -17.174725 9.462326 -3.2971745 -6.6435075 0.462105 -7.4157934 -3.0683856 -1.4206753 -2.94655 13.556585 -1.8250334 -5.402829 1.555867 -3.0050259 5.0246706 8.178293 1.833508 4.9247093 0.16669637 6.467303 -0.6822271 -2.172408 -4.538779 7.6511946 3.3574286 -10.2177 1.921491 -11.025189 8.155009 -6.8650436 1.061681 6.425853 10.98908 -4.556416 6.268975 3.6066012 -0.33272073 4.6737266 -7.3223553 -3.754351 -7.214233 -2.606042 -0.80176836 -2.428843 -6.623397 10.3640995 -0.07730379 -3.9451282 1.6096637 1.4129894 1.070267 3.5103858 -1.527941 3.6782088 -3.8065064 4.0231175 -0.7525921 -3.8642492 -10.726958 15.24499 7.949522 11.408175 1.418683 -6.5766735 -0.28476542 1.2470403 0.261362 -5.685696 -0.693975 -6.8637104 15.669888 -3.3449275 -2.3580847 -7.7495604 0.5811047 2.061233 2.258419 4.251092 3.0433452 1.9756784 -4.9832826 -2.414433 -0.79969436 -10.098194 -10.242308 -3.7475145 7.463347 6.769084 0.81485844 -14.342528 1.4462657 6.431591 -5.445016 -4.670049 -5.601264 -3.018494 12.475765 -5.361903 4.020564 0.2529124 2.1504445 4.9304633 3.6026645 0.022118773 -6.737168 -1.2848998 13.561654 -15.995464 10.088289 6.3838406 -4.5646086 4.8854837 4.582086 1.05939 -13.245734 5.131478 14.206467 8.546603 -2.227265 -3.2029023 4.548845 10.291149 -5.739972 0.31547588 -4.0269666 2.252074 14.9400625 -11.430215 -4.7609353 1.7458745 -8.150723 3.673324 10.849515 -4.4569325 -18.011906 5.7730875 -2.1986787 4.574664 7.9211364 0.26088214 4.7544413 -12.5513115 -7.375391 -0.65046304 -3.6483467 -4.069442 7.8658257 -3.89258 19.017477 9.60231 -10.283744 -5.877646 2.6185963 3.8380785 8.455994 -1.6562909 4.1456456 -6.3551884 6.4961 3.755348 -8.609021 1.796242 5.3818917 0.91231215 -11.955909 -3.8419724 6.2279034 -2.0372467 -12.556812 4.88295 -0.24711946 1.3716089 6.5371966 -4.0655513 2.4264507 -3.36642 -4.0873027 -3.0426512 9.473436 -3.2661028 0.35076398 0.9745662 3.1173277 -8.175685 3.3879132 7.1008015 3.601281 1.3665341 0.1551902 -0.52072614 8.11974 7.139204 -3.610674 7.0938406 -0.421668 -4.923065 6.7129216 2.671728 -3.944872 6.9971232 1.1740271 -2.2775402 7.41533 -14.019344 -7.544753 -1.0855663 -9.766408 -3.8614993 8.586865 -1.5873618 2.945726 -3.7702537 6.9860063 14.900477 2.8283925 -4.435967 -3.7219021 1.3689553 -4.472484 0.9212891 -3.43656 -4.585703 -0.28054848 -4.387344 -6.605472 0.99894214 -2.3870971 -5.3784924 3.9307098 -0.9913987 -6.257255 -0.54990935 0.56104344 6.9210324 5.163648 -0.83816093 -4.1212764 2.6049132 2.8595827 -6.955882 1.3010349 -5.254865 -6.2806487 -6.195385 -7.27218 5.2378626 -8.288091 -2.6743712 -3.6215243 1.3346208 0.17390743 3.8216257 4.2343755 -7.713201 1.5875951 13.778722 16.06383 -4.4348516 5.0755305 8.590691 2.054864 -1.1289852 -16.615591 -11.564277 -12.206902 11.678666 7.0575953 -6.0763206 4.7800694 -1.8052087 10.143037 -0.44598123 2.8827167 0.41317675 17.020103 -3.2782292 2.3488116 -9.353537 2.0546622 -2.7072556 4.224612 11.544647	Aglafolin is a heterotricyclic compound based on a 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a and methoxy groups at C-6 and C-8. A platelet aggregation inhibitor found in Aglaia elliptifolia and Aglaia odorata. It has a role as a metabolite and a platelet aggregation inhibitor. It is an organic heterotricyclic compound and a methyl ester.
72715838	0.6493066 8.38003 -2.6036937 -5.7957444 -4.7513137 -13.324805 -3.2190757 -1.0064918 3.812696 3.567654 9.731636 -8.814147 -3.5459418 14.49881 6.2631087 0.8192288 12.582302 0.8015338 -21.160732 9.651759 -3.8282945 -13.445525 -2.5415087 -5.6058097 -1.9765241 -1.2667112 -0.47267497 14.636396 -0.5534312 -5.704271 1.3538927 -2.8827546 1.6797658 10.2417345 10.9169235 1.996465 -4.873287 8.523126 -0.022201002 -3.982722 -5.529268 2.0603695 0.11947052 -9.937824 2.03241 -3.2733338 6.002366 -2.9879935 1.9888762 14.144908 11.236294 -4.4954033 7.5200305 5.8926797 3.4951658 5.598838 -9.253692 -0.7287425 -7.417206 -2.665746 -1.2614586 -4.370729 -5.049925 11.300844 -4.6172104 -3.0754077 4.0298448 8.398436 -2.4586577 5.374555 1.4016573 -0.56965935 -7.7739863 0.89535135 -1.2928514 -8.818446 -14.80353 17.227623 11.132271 13.809887 -7.0053506 -7.0478935 -2.44559 5.7051744 2.0199418 -5.6838365 2.3703804 -6.5684795 14.897682 -5.8122497 0.27202943 -1.1897193 -3.6218774 2.2245717 -3.384287 5.9407797 3.8536568 2.618615 -2.1611648 -3.4153268 6.511252 -12.748498 -15.952215 -2.5401201 12.437548 2.825701 -2.4262662 -6.8983674 -2.572758 2.9673774 -8.604894 -1.799309 -0.16296259 -0.023869246 15.607111 -7.3099833 0.648052 -1.6362529 8.023512 8.335953 8.853752 2.3552797 -12.0989485 -3.1549013 13.155859 -16.159378 14.600087 5.381126 -8.630827 6.3289895 5.1506367 1.6408209 -17.842852 8.173032 20.270008 8.856185 4.0667295 -2.6305041 10.494743 16.285868 -7.5342746 -3.0697765 -5.6325936 3.984156 15.672938 -6.8604465 -7.4824076 9.022077 -12.420992 3.061744 10.387462 0.62583363 -22.728275 4.758044 -3.4672034 3.380067 14.872672 5.989033 2.4381404 -10.211256 -11.348057 2.1487513 -5.8746986 -2.2037446 6.0800223 -7.545626 24.788485 10.467686 -11.440776 -6.4381905 1.7344484 7.9977026 7.82792 -3.490141 -2.2862716 -1.7592207 8.812685 6.1029773 -2.7327976 4.4356465 -1.6034329 -0.20714389 -11.933664 -3.4277148 2.4065435 -7.0144615 -8.693157 4.8637304 3.2465613 1.4006675 3.0904694 6.911163 1.6024587 1.1262685 -7.9066963 -0.14713782 7.2118707 -3.7934847 0.8791802 3.702396 1.9915309 -9.302818 4.857252 10.763526 4.4021177 0.3676228 0.18750122 -0.9565588 5.432123 6.512369 0.2034011 7.152595 -3.430995 -3.7815933 1.5868157 3.2912054 0.2982777 4.1333017 0.6562811 -3.132375 1.6995215 -8.089777 -1.020045 4.7635283 -9.739773 -7.57774 0.52824235 -3.7708564 3.0924406 -2.8788981 8.530068 8.720422 3.8389819 -1.3364656 -3.5452168 2.0207076 0.9069947 -1.7643685 -4.629172 -7.9603295 -1.7062737 -8.357997 -8.1437 -0.44837326 2.1839242 -5.4652076 2.7294204 -2.1099615 -3.0421152 -3.3843846 4.103751 5.898459 0.5492067 3.4447482 2.7321436 2.752478 4.133363 -13.924929 3.0545013 -2.1342974 -4.035678 -8.433399 -7.029639 -0.26778054 -3.4204714 -0.09266161 5.0569053 3.052151 6.723389 2.9337888 5.065576 -4.205681 1.1815182 12.161253 14.655904 1.4758012 4.6046457 1.4700954 3.5917645 -2.1772807 -14.922503 -10.163833 -7.735003 8.702619 9.326993 -11.162138 -0.1748642 -3.2335305 13.323528 2.8017728 0.99589384 -4.0233884 17.88342 -2.5664978 2.0004613 -14.306703 5.4869733 -4.7466984 6.024632 10.517913	Rhodomycin D(1+) is an organic cation that is the conjugate acid of rhodomycin D, obtained by protonation of the amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rhodomycin D.
101914836	-2.0488675 6.0691705 -0.44800335 -2.3658104 2.1803963 -6.831032 -6.5402236 3.686289 -4.7039204 2.3574512 2.6415505 -3.2331424 2.248907 5.3110104 3.7851183 -2.625434 3.099148 3.3363273 -7.3164644 3.9340575 -4.6608057 -0.8408019 0.38019472 -6.77511 0.12863979 -1.2139 -0.9089446 6.88201 -3.38669 -3.9492455 -3.4540234 -2.2701988 2.1906052 0.45965618 0.372651 4.0198426 2.98883 4.4243455 -1.6454816 2.2072697 -2.798181 1.5274063 3.2035148 -3.7014117 -4.1755486 -3.216732 6.349078 -1.2713655 -1.4034343 3.1512725 6.336083 1.1248885 3.555231 2.470275 -2.5869942 -3.44803 -2.219847 -6.5241656 -5.086198 0.1374322 -2.458621 -0.18380815 -0.76093584 2.1630223 -0.86944044 3.7721782 -3.7394369 -0.9856301 0.37929374 2.2749135 -1.1087636 4.132344 -2.5183885 1.1864047 -1.6276462 -0.47996023 -4.2518735 5.2249575 3.299106 7.700608 2.2988558 -1.7479553 1.783985 0.51843905 -3.1763356 -0.32867533 3.7298384 -1.6290637 6.228191 -1.5688505 -0.49993888 -3.2733402 0.05069671 1.1260614 0.5756466 0.2531288 -0.9392632 -0.53858703 -6.7540073 -0.77530277 -2.8200147 -1.8950148 -4.89523 -3.9528775 2.1865292 0.2756102 3.2519681 -6.4065404 1.4579353 2.7173078 -0.49697483 -5.77737 -6.4525146 -1.698071 5.7894344 -4.2291517 6.318504 1.5949383 0.9648615 6.4101 2.2999406 -1.0119246 -6.2018447 -0.609939 7.9731135 -8.574087 3.9955392 5.737688 3.0309665 2.8927326 8.849268 -1.1230649 -6.837877 3.2684135 6.977578 3.6779692 -3.0007837 -5.872414 2.377262 6.295715 -4.3076262 0.9163656 -0.52494216 4.6169586 11.062728 -7.6710043 -0.45951223 1.3601996 -7.5613317 4.0109005 9.701055 -3.905471 -12.029613 0.72167253 -2.6812978 0.6973644 4.5812798 0.56162935 4.1345406 -8.268977 -3.123522 0.6196474 -3.7587843 -5.288487 5.1688595 -3.4974332 9.10869 3.6493847 -2.7912254 -1.2853098 -0.7930595 -0.10931185 5.8869605 -0.75708514 3.7359774 -4.4170485 5.027203 0.3999192 -6.9324474 -3.5520403 10.617549 -0.82699704 -4.621077 -1.4684876 5.850472 0.30749702 -7.1075993 3.9045918 -2.3811588 0.39467508 8.927486 -0.15000063 -0.5769595 -2.6185894 -5.4542117 -1.2395556 4.101329 1.5381356 -1.2008123 -1.2371281 -1.3209226 -10.6814785 2.6248295 2.0950992 -0.07929452 0.536684 1.5868235 -0.9969628 5.901971 4.6764045 -2.0394201 7.045263 2.4008498 -1.2747716 5.4283347 0.93060094 -4.960991 1.8322811 0.39657253 -3.4823377 1.6825559 -5.7794285 -6.0548706 -2.1511497 -9.951448 1.4795839 4.657836 -1.9591695 0.75244516 -3.2319875 1.7380462 7.2695646 1.999408 -2.486196 -2.260673 0.025407463 0.7188947 -0.29561716 0.6955706 -0.13237865 1.9335306 -4.611006 -2.9990606 -0.9528053 -0.028932558 -3.664081 2.8282754 0.4265793 -3.8809214 4.052182 2.6172175 5.805734 2.2370367 -2.5132034 -5.043269 -0.16789904 4.749485 -6.7708035 0.7216953 -6.3370085 -0.6371593 -3.3275208 -5.947225 1.3976023 -4.8919153 -1.693202 -2.0961704 0.79756534 0.3666778 3.006217 0.98320943 -1.1829379 2.3276708 8.946985 10.318457 -2.560078 2.7420983 3.0717518 -0.6743406 -1.9356868 -5.5777335 -7.9534974 -6.7060876 5.3841696 4.0531564 -3.126842 6.1187153 -1.469591 5.823416 -1.4493588 3.8308282 2.55942 6.487144 -2.500924 3.2603538 -2.4287999 1.7312268 0.23739469 1.5400255 4.881025	2-phenylethyl 1H-indol-3-ylacetate is a carboxylic ester resulting from the formal condensation of the carboxy group of indole-3-acetic acid with the hydroxy group of 2-phenylethanol. It has a role as an antifungal agent and a fungal metabolite. It is a member of indoles and a carboxylic ester. It derives from a 2-phenylethanol and an indole-3-acetic acid.
11983	0.5326659 3.9715936 -2.2475054 -0.23446515 -1.5814353 -2.4755993 -3.4431279 0.9192293 -1.2758658 1.2299981 1.2942472 -2.1530094 0.37504822 4.868772 1.0126096 -0.15805149 2.5043502 1.2387087 -2.05819 1.6491814 -2.935402 -0.011522889 -1.4969432 -2.077085 0.47863838 0.30534127 -1.1338286 4.314927 -1.042114 -1.5388972 -0.96134025 -0.2499981 1.7633879 1.3724246 0.08510418 1.8117349 1.2720097 1.0382491 -1.2297192 0.5408295 -1.233724 0.33250234 3.180286 -1.9794226 -0.7990148 -2.1776347 3.2084222 -2.5844939 -0.7813699 -0.009102218 2.5091255 -0.12878697 1.5902529 1.284784 -1.3449303 0.8239112 -1.3050107 -2.13894 -1.4293976 0.58691496 0.08074449 0.5671288 -1.677662 0.7871784 -0.02747808 0.67387754 -1.0911313 0.9310971 -1.352675 1.1363829 0.5154815 1.5428381 0.17959201 -0.6751648 1.2035929 -1.7863542 -1.4897754 2.6515744 3.9628112 3.152895 1.4460444 -1.9588187 1.1067669 1.0569359 -1.0330117 -1.5917292 1.2734784 -2.0585535 4.246711 -3.0327425 0.07015689 -2.5928688 -1.0507598 -0.20818263 -1.1604829 1.8706836 -1.6039323 -0.2556035 -2.9277568 -0.08861581 -1.8070021 -3.6424754 -3.543622 -0.7230182 2.1840124 0.8330526 -1.0995057 -2.5594819 0.5438289 1.1586862 -1.6553619 -1.7230852 -0.19942793 -1.5193396 3.6435285 -2.0661836 2.0730205 -0.124971025 1.4915841 2.628492 0.23839653 0.28705326 -2.6670678 -0.9070722 4.2667823 -3.6444278 2.3819232 2.171059 -0.2474518 2.4266858 2.6014235 0.42578182 -3.655558 -0.808649 4.4735904 1.6797887 0.6434754 -0.6480837 -0.073449425 3.100038 -1.6249478 -0.44624007 0.5332037 2.9122314 2.399379 -1.344291 -1.8107764 0.37996522 -2.4382675 0.7282764 3.3613174 -3.027943 -5.7393227 0.06473931 -1.3075618 -0.5212551 1.6527061 -1.2906816 -0.2904644 -2.7610831 -0.23763213 0.41581526 -3.1240692 -2.068599 0.66279185 -1.6339415 3.3960226 1.212656 -0.530865 -2.0495148 -1.5908372 -1.5680029 2.8375344 -0.9956025 1.4178541 -1.3259976 0.2086424 1.1029129 -2.3204226 1.5304017 3.4141748 0.5318143 -2.9280748 -0.8549395 1.6782415 -0.2697177 -2.5136929 0.9972324 -0.89628816 0.5004527 3.1826844 -0.72016436 1.1914587 -0.9784403 -3.084755 0.20437692 2.1442103 -0.13487968 -0.22030789 -0.60922515 1.3334479 -4.670335 1.7813612 1.2610333 1.3785187 1.7078404 0.61620975 -1.8127495 2.3705833 1.7001853 -0.031379968 3.4526706 0.88125736 0.4537055 2.6275203 0.3604074 -0.5791552 -0.4671645 -1.5176699 -1.1714044 2.1092317 -4.8144383 -1.9370315 -1.0588171 -3.0640864 -2.3105702 3.0825503 -2.1471334 0.11313076 -2.3536098 1.6524041 3.056068 2.7782452 -0.6188167 -0.5699847 0.74740165 -0.9571885 0.74400467 0.49781018 -1.1063788 -0.46807247 -4.7939754 -3.8534966 0.520779 -1.7040462 -2.0255978 2.3709471 0.9501195 -1.669307 -0.10686135 2.0096977 3.593022 1.6839098 -0.081696525 -1.6361924 -0.11459694 3.330976 -2.5544727 0.15332249 -2.6291044 -1.1733443 -0.8379204 -2.8558612 2.0410342 -5.3912582 -1.4365339 -0.8855117 -0.2957246 0.659835 2.1046307 0.43796837 -0.2232681 0.4842007 5.242223 4.018502 -2.6285498 1.5641166 1.9641947 -2.090745 -2.2557702 -5.192198 -4.463044 -3.3551962 2.0766027 1.4131563 -3.4717271 0.7781035 -0.2634308 3.343235 0.12372855 0.5261867 0.3365465 4.302047 -0.813341 0.5476521 -2.5529246 1.2914811 -0.8898887 1.1198409 2.3230655	Indan-2-one is an indanone with an oxo substituent at position 2. It is a metabolite of indane. It has a role as a xenobiotic metabolite.
10131317	2.846241 4.4271235 -1.4031293 -5.893694 -2.9316185 -7.9297624 -2.4545202 1.2016782 -2.5699418 0.82154626 3.7249002 -6.1810637 -0.59126806 -0.97391146 -2.1108916 -1.8443731 1.5532435 -0.3166324 -3.7305276 4.809295 -5.4061723 -1.7061719 -4.712668 -4.7648454 -3.0893154 0.34271714 2.9188592 5.4709616 -2.8188293 -3.5650303 1.546161 -0.41413784 -0.30370298 5.920911 4.6653304 1.5429585 0.5235963 1.3179107 0.3062529 4.6749854 -3.3807328 0.65659356 1.2576619 0.5755695 -5.4503756 -0.25666782 1.0075603 -0.4744981 -1.4456517 2.6703916 4.1281085 1.3195516 -1.25226 1.4424871 1.9429898 1.2921838 2.4792614 1.4424495 -1.9647604 -2.0168488 0.8899898 -3.831263 3.5302207 5.0636816 -5.5092206 2.9670434 2.7343683 3.3997796 0.4257433 1.2037822 -0.03138326 4.807081 -5.92629 -1.9199123 -2.1710145 -2.2260463 -3.8439298 2.0153873 1.8978745 6.893619 -6.261579 -3.7045527 -2.64389 6.4687796 4.3837223 -6.0530887 -0.57512397 1.8400978 6.2905083 -1.3990542 -1.2306345 -1.0040396 -3.161551 5.2333336 -2.0683064 3.8226461 -0.85753155 -0.26456934 -3.7111077 0.7636673 1.8974096 -2.3443043 -4.172893 -1.5500433 1.0545337 -2.1812901 -4.679838 -2.3775678 -3.428858 4.783627 -2.7941072 -3.2794158 -2.504229 2.4216585 3.4391541 -3.627326 1.4056332 4.097288 2.8858705 4.661964 0.6726722 -0.30346826 -2.6506987 0.33785373 2.8362045 -5.492274 9.016803 6.026625 -0.19787258 1.8224277 6.1845827 1.6005309 -7.4223647 6.2721753 5.5134654 -1.0067222 -0.1047336 1.3064585 7.817094 1.2783127 -0.86247665 -2.4584172 1.7333862 3.3514385 5.4073563 -6.5311923 -3.233731 5.8481975 -3.1218987 0.44677895 0.28548852 -0.6547761 -2.314293 1.2699512 0.031124718 -0.66851866 3.6155238 2.7083058 4.085886 -2.5834146 -6.560523 -1.0231047 -4.651387 -4.000998 -2.2167275 -6.6329403 10.366044 3.3490856 -3.329453 -1.6772275 -3.73507 2.5793936 2.821792 1.3484888 -1.2050045 -2.3153522 4.8828855 7.5336657 -7.2696476 -6.166499 4.141702 -0.13690294 -3.8505914 2.400621 4.1789255 1.1996869 -1.3314323 0.8494019 1.4199576 4.677207 6.592643 3.4838414 3.673473 -4.1745787 -2.569365 -0.116092116 2.7852652 0.8721056 1.3629775 0.10995106 -0.4771306 -1.6745632 1.6760237 4.432773 -0.11958675 1.1692711 5.0647016 2.7077165 2.0467498 4.9950023 2.6061115 -2.236418 -1.4445778 0.65983963 2.4808931 3.1422875 -3.1163056 -2.6201723 0.8364747 1.699762 2.6075757 -0.17331865 -3.4294114 -0.14663781 -4.7150354 -0.8084138 -3.2548587 1.6660291 -4.95327 4.5313373 -0.15315083 1.1618974 -4.701773 -1.3308179 3.7967403 3.1768904 2.3653593 0.3395098 -0.6297339 -0.57081556 0.7676978 -0.24788114 -2.2872496 0.35503298 -1.5930742 -3.041706 -0.7976126 0.64376825 -4.716267 0.10147853 6.9496737 2.9417384 0.65507495 1.5317878 -2.006717 2.892969 3.8979654 -2.758569 2.6363485 -0.41000062 -1.5607302 -2.3017042 -2.0007582 0.85146683 0.10686086 0.010185495 1.7294436 2.4215279 4.9936957 -0.891494 -1.2117935 -0.6749805 1.1086826 3.235873 5.6969643 -3.206965 -1.2006385 -1.0856792 -4.670351 -2.0465508 -5.016462 0.1321285 -0.6926951 1.6257987 3.1236904 -2.1818824 -0.58784336 -0.08752897 2.267031 -2.02755 6.870596 -2.8160942 5.3827734 -3.5769968 -3.2853417 -7.2818203 -1.033952 -1.1778572 2.2963712 2.5868566	Ala-Ala-Pro is a tripeptide composed of two L-alanyl units and an L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-proline.
2398	-3.075098 9.403327 -6.290369 -0.735576 1.8277822 -7.3346033 -9.224981 5.7169733 -2.8011892 1.2147408 2.3553188 -7.6715374 1.2852528 10.699588 2.7041552 -2.9595616 4.7127748 5.5794764 -11.930447 4.9030743 -4.9528055 -1.5293 -0.8612155 -7.381676 0.4732975 -1.7984124 -2.552412 7.594955 -4.897032 -7.0299954 -3.448679 -0.9072608 4.5518966 2.7707193 0.86117095 4.9893556 1.4107451 3.9484546 -2.5824797 0.86529434 0.73807216 1.0225198 1.7907636 -5.6925416 -4.348793 -2.3654463 7.738494 -2.0263999 0.43334636 0.7099032 7.1892443 -0.4011413 4.7797546 5.914786 -6.1218004 -5.073986 -2.9048042 -10.219147 -5.8022404 -2.0706995 -3.429553 1.6681771 -0.27060896 1.3366816 -4.2219987 3.97059 -2.4022977 3.0143278 -3.104899 4.264717 1.0115012 4.1311235 -2.7199774 -1.066555 -1.8717316 -3.447793 -4.934766 8.835912 10.746032 14.048922 2.3602808 -4.0338717 2.452757 5.098799 -4.1455655 -0.4924683 5.658955 -2.2945604 10.181577 -5.38804 -2.9715464 -4.350814 -1.3135564 0.5693001 -1.2973317 2.9305398 -1.70436 -0.8228445 -7.364898 1.8706323 -6.3803015 -4.048464 -8.556205 -2.7088833 6.7892046 -0.3124135 4.761367 -6.597289 0.023241684 3.8263383 -1.8565966 -6.5790205 -7.0649137 -1.9002129 10.224676 -5.271859 5.564364 0.5076573 3.4087362 9.807484 3.8906758 -2.308156 -11.290738 -0.17962278 10.449004 -9.351989 8.51004 7.1380625 3.5004096 4.8130746 11.419825 -3.1494706 -9.814393 2.0416188 13.257876 3.8369179 -1.3644745 -6.9205866 2.0049849 11.76358 -5.0719433 -0.7172975 -0.8382688 7.207316 13.7259655 -5.983005 -3.451528 4.4972935 -9.292867 2.2729602 12.934246 -4.0879126 -19.48241 2.5776029 -2.4703264 -1.8795991 7.8185973 0.9756451 1.8622454 -10.20527 -0.3657913 1.2768925 -10.286087 -4.14437 7.6996083 -7.4678736 12.362115 4.1178136 -2.7904308 -4.452555 -2.9823298 -2.2786171 9.195364 -4.1092935 4.9810376 -6.026477 4.483928 1.16955 -6.4687667 -0.044051915 11.065931 -2.0122793 -5.0488143 -4.74953 7.483617 -2.54225 -9.473987 7.5969477 -1.8708091 -0.5107998 12.323071 0.02613024 -0.8496578 -2.9102168 -9.4126215 -1.3906186 4.541339 -1.8039557 -2.1586637 -1.2043254 1.7388495 -15.841471 2.7601411 2.2362695 1.0605556 4.0528817 2.0765457 -5.7253613 8.514371 3.1494727 -0.04606709 12.856745 3.5892177 2.4939463 8.42042 0.42451608 -3.062333 3.1001692 -3.346134 -4.8407593 2.6783664 -12.152353 -5.916207 -5.6230965 -12.70309 -0.6730916 6.8888597 -6.4237666 3.2998028 -6.147036 1.2806424 9.685905 4.6354446 -2.569766 -2.99554 -1.0564059 0.51674056 1.4211112 3.866203 -1.5430622 1.4877784 -11.765486 -7.424973 0.52366525 0.7493721 -5.697245 6.4078436 1.3974812 -5.069941 4.746003 6.8770432 6.9708066 4.4014983 -1.7265811 -6.4375696 -0.034420826 5.758823 -10.206826 1.9973812 -9.038139 0.37041807 -5.4117136 -10.555154 4.283708 -7.8915424 -0.9259141 -1.2280979 1.2985089 0.95077014 4.8812757 3.193575 -1.8500607 0.57740265 12.676567 12.760542 -3.4985723 5.924953 4.483653 -1.2915294 -5.067244 -9.498208 -11.7057 -7.510079 6.8993707 5.924685 -6.9413238 3.6939983 0.19496155 6.966722 -0.7616814 1.4396018 2.21132 11.26442 -4.621104 4.4311876 -5.3419285 4.028164 0.91612476 1.1100402 5.6982503	Bisindolylmaleimide III is a member of maleimides and a member of indoles. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It derives from a maleimide.
3081391	-0.98800045 5.4381795 1.1977634 -4.2502694 -2.1459956 -7.7606654 -2.702661 2.6804903 -2.067816 1.4432122 3.6042106 -6.2464356 -0.90934336 -0.17162207 -0.85303646 -1.3714056 -0.06206618 -0.89804196 -9.181402 4.293214 -5.573241 -6.3377266 -3.0184183 -6.303377 -2.4861069 3.5953171 3.4335492 3.8338194 -2.6093874 -6.388034 0.25465345 -3.823301 -0.6319237 4.4278755 3.3676076 5.2974887 -1.438253 5.9723663 -2.3545735 5.464273 -4.488868 -1.0133659 -0.996964 -1.148207 -4.6740174 1.5330471 0.4019584 2.2716007 -2.4826837 5.786591 4.3564296 2.011767 1.7127568 3.1914847 3.4371128 -0.37459886 3.2819798 2.8725886 -1.4096608 -2.7468896 0.12921643 -4.622981 4.822523 4.762908 -1.8091604 0.18105382 3.8858225 1.3921037 -1.0900196 1.1094806 2.4456804 4.8576126 -3.4229205 1.2667754 -2.8080895 -1.1829001 -3.433507 1.0572124 1.1628668 3.3060849 -4.373163 -4.757661 -1.0881644 3.3077283 2.3247259 -4.653665 1.6702642 3.7623158 6.2235928 -0.07513955 -0.44524926 -2.478208 0.40544328 2.7446527 1.9024626 3.657526 0.53804374 -0.39111817 -2.6079605 0.875673 3.6005304 0.5527199 -5.2524056 -4.698349 0.16211672 -3.1131516 -4.494058 3.7471464 0.02134826 1.7530301 -2.3370147 -3.238863 -3.6664474 -0.8961042 2.9434817 -2.5591428 -1.8367264 2.9906516 1.1886306 4.7826085 2.5030627 2.0637271 -5.324574 -0.60505366 1.0279442 -3.3513064 4.970583 6.8562694 -2.619082 1.915119 4.2264333 2.2639225 -3.7515452 2.896627 6.45521 -1.8841697 -1.382451 -0.12872212 10.744444 0.55614716 -3.079436 -1.5411263 1.0367613 4.7146997 6.8513403 -8.334042 -1.7775472 3.862868 -2.3427176 1.0820166 2.0476563 0.04963851 -5.982219 1.2966495 1.2718823 1.5069214 6.4134707 4.5213714 5.728065 -1.5212986 -6.4551244 0.38115063 -2.2475865 -3.8157086 1.9727484 -1.5802528 7.745139 0.38946128 -2.3724637 2.4660225 -0.9412765 3.8356006 3.2368293 -1.3151891 -2.3921225 0.65334505 8.838851 7.959511 -5.1666875 -6.960266 0.4996277 -1.959347 -5.909726 2.7860014 3.4963737 1.2743315 -0.13895127 -0.16923922 3.6524878 3.5035696 3.823141 4.7890177 0.8431985 -1.7472843 0.02573995 2.4187336 3.3239572 2.711371 0.51005954 -2.2170923 -2.2037604 1.0630792 2.782668 2.873254 2.3522437 -1.460344 -0.24889538 1.738744 2.5485318 1.7756732 3.7205133 -0.13883588 -0.15146905 -0.42034352 0.91442835 2.094683 -4.871327 -0.93852127 4.356422 -1.8884411 -1.0467855 2.5544758 -1.11054 4.367432 -5.9216037 -0.2680886 -2.0400772 3.7979321 -4.6411943 3.638621 0.07620616 1.6244055 -3.581191 -0.6794249 2.9664965 -2.241647 2.4328685 0.2891082 -3.6515045 -1.7659016 0.44434154 -0.5175313 0.09531784 -0.37820974 5.4324794 -0.9406291 -2.1388278 -0.9109824 -2.293136 2.202588 6.278403 2.3319638 -1.0107163 3.5926378 -0.7061997 -2.401163 3.5249596 -2.9252899 -0.727517 1.144196 2.4863226 -5.3775473 0.07054596 -0.80862385 -0.11176509 1.5035071 3.0818834 0.35205272 4.484168 -4.7392178 0.7287195 0.36915013 -1.3024857 1.1397524 6.96772 4.8736734 -2.2231264 -3.5005267 -0.52049637 0.5341031 -2.3262875 0.83589697 1.2121257 0.28619355 7.176268 -1.3711854 -1.6109467 1.5321926 5.510068 0.40116692 5.448706 -2.281462 6.9635124 -5.2608566 -1.3499185 -7.226946 -1.770671 0.15062761 4.9004135 3.5310261	Fructosylglycine is a fructosamine, a glyco-amino acid and a glycine derivative. It has a role as a human metabolite. It is a conjugate acid of a fructosylglycinate.
49791986	5.8148284 13.699068 1.0629394 -0.7711246 0.00615716 -19.236973 1.7337122 8.447641 13.266429 3.5808368 5.486778 -7.7559648 -5.576182 12.962637 2.0031 -4.380378 5.0727606 -2.3352785 -23.503424 12.157639 -10.42503 -15.079652 -12.303167 -5.820844 -10.957272 1.789447 0.4796508 9.985493 -2.008517 -8.831367 -1.48537 -1.2686666 4.1310806 10.101507 16.989687 3.1327565 1.2987313 9.321096 -2.1675925 -0.55788493 -9.158635 5.199936 0.38766676 -4.9503736 -6.81566 2.5646956 3.7310402 1.6212001 -0.81986344 7.271515 13.645682 -5.7930856 8.444451 5.146019 12.968911 -4.1041875 -3.247421 -1.2185032 -9.160032 -2.3960752 4.191324 -3.813412 2.2321944 6.68331 -5.6060214 1.1173184 3.4485297 5.6954274 3.8390245 -6.1625447 2.8954668 5.9176188 -12.135316 2.7677798 -0.89127487 -4.2280545 -16.943783 9.724019 4.132229 5.1066647 -6.278873 -11.8548975 -0.63635206 2.8532624 -0.9136925 -2.5526624 11.383021 5.726999 8.025608 -6.1199336 -2.7850006 0.4872762 0.927489 2.3269317 -7.382392 0.8076163 11.265981 -0.30385125 2.4594324 -3.0941613 6.1541305 -0.5069454 -14.313596 -1.7709696 6.7183967 0.17808837 1.157071 -5.0413527 2.147323 9.308542 -10.173013 -0.27312902 1.1875038 -0.90021354 15.755843 -4.407477 -1.1475973 -0.6949538 11.641219 6.78394 13.00213 -0.76642585 -18.332891 -4.618707 8.070459 -19.084064 18.476555 9.603492 -4.926971 11.527272 4.769172 2.76082 -15.594169 13.449108 22.843746 4.0376735 13.170384 0.18629164 15.218576 15.761591 -0.6261566 -3.3768904 0.19906276 6.961192 22.470419 -7.5147386 -3.920393 19.460941 -11.709054 1.2049165 10.798348 4.815075 -18.532047 -2.883677 -0.35348698 4.966112 17.067854 11.032788 12.741344 -6.765018 -13.790913 1.8711935 -16.874308 -2.4584537 4.5556803 -10.064477 24.780737 7.9127727 -13.933602 -2.4798477 7.696981 8.750949 9.589549 -4.8392844 -1.5361573 -2.865275 14.962056 10.156273 6.0340605 3.679549 -5.1969213 3.1740813 -8.236624 -1.4494971 3.0532322 -5.4217944 0.89512026 -4.343575 1.3862919 -2.6778414 9.161991 8.5718565 2.557571 1.7371941 -5.819953 6.319144 2.6738853 -2.8943741 -4.670783 1.0543424 -4.6052027 -5.8873734 6.796236 13.569192 7.214072 4.7017083 0.7676046 -2.6159904 5.677072 11.004372 3.5312057 -0.19010931 -6.7857566 3.1031785 -3.2323265 5.1740985 -0.522211 2.9053175 5.2940693 -4.5241904 -4.2856774 -8.463858 -4.954492 4.994656 -6.7908077 -12.036645 -5.2178836 -3.1582546 2.4660797 -3.0554647 0.64611286 7.5368795 1.7670137 1.3252852 -2.9785826 -0.8346946 11.938038 -2.1427045 -5.7350607 -4.9355164 1.2869252 -6.320693 -5.9110513 -3.049781 8.62825 -1.2637199 3.5954509 -2.1414263 -1.6859574 -2.4839017 5.965548 5.450229 -0.927611 2.998498 3.0520782 10.06362 0.7495347 -15.554781 -4.4776917 0.70042986 -3.7787204 -3.3277874 -0.65742236 0.8169759 0.48022512 -4.0834723 3.2711225 1.1300133 5.079231 -1.4154564 1.9071059 4.37684 6.092956 -2.3010747 15.372843 9.177947 3.4312518 -9.89902 1.8812959 4.1446176 2.8394067 -8.266857 -5.3616333 -0.05914724 7.998223 -11.09824 -4.174727 -6.1326156 8.385056 0.5800136 4.1015043 -4.986952 16.699593 -5.924244 2.206144 -12.291556 -5.7994328 -0.31246725 5.2327385 6.291232	DTDP-D-galacturonate(3-) is a nucleotide-sugar oxoanion that is a trianion of dTDP-D-galacturonic acid arising from deprotonation of carboxy and diphosphate OH groups; major species at pH 7.3. It is a nucleotide-sugar oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a dTDP-D-galacturonic acid.
28925	-1.5127523 0.9105948 -1.7642012 -0.16437139 -0.040689416 -0.8506873 -2.280179 0.060634598 -1.4259928 1.3233992 1.6152351 -1.7900453 0.7386309 3.599282 0.781421 -1.6433733 0.37170303 0.74402696 -4.490448 2.727523 -2.6727846 0.6440005 -1.9247649 -0.14612605 -2.4222953 0.37716615 -2.90982 1.7235668 -0.22859278 -4.24357 0.07359685 0.31604698 1.0271622 2.628451 1.7400612 -0.8464899 2.4872527 2.015963 1.4117764 -1.1248418 -0.7207143 0.4779993 1.0687077 -0.4236787 -3.1181018 -0.78575504 2.5845273 -2.3078833 -0.45457682 -1.3624407 3.2099273 -0.65064234 2.1766891 0.9434994 0.6414453 1.5162449 -0.74227786 -2.04559 -1.7375928 -1.6042693 1.1389627 -2.238008 1.9598321 3.2283645 -1.2545402 0.46972635 -0.14217018 -0.705845 1.146911 -0.29675028 -1.7055808 1.1759349 -2.9793794 -0.118504666 -1.6727164 1.1397831 -1.6127092 1.0788238 1.4436892 1.0067825 0.828952 0.4508949 1.6044074 2.4710503 -0.74954045 -0.3506354 2.9355886 -0.06654078 3.3473957 -1.5179666 -2.6196027 -2.9791844 0.8884654 -0.7436873 -1.6275556 0.90289503 0.4731266 0.5315057 0.18578374 0.1053227 -0.130998 -0.47376212 0.16979745 -0.69159347 -0.16534743 0.75036 2.0868134 -1.2868195 -0.4217685 5.431628 -1.348773 -0.26677385 -3.0179582 -2.0253894 0.9949242 0.67364335 1.1167893 0.7583773 1.4312528 1.3971293 1.4048295 -1.8780516 -1.5399506 1.1730326 1.455121 -3.7508166 4.0747805 2.5944428 2.3940723 3.1896753 1.2989469 -1.5672333 -3.0893924 1.0452614 2.7689843 0.51398355 0.7153605 -1.1612573 2.0337567 0.63101864 0.6976751 3.017358 2.2179244 0.13933305 3.7232425 -3.671454 -1.7452801 3.2190824 -3.0081031 0.16644879 1.772865 -2.0919492 -3.018623 1.5473318 -1.8776602 0.0022285879 0.12560499 1.9974544 2.0838687 -2.167192 1.1100264 -0.58262956 -3.4378386 -0.08910735 0.11275688 -2.825968 5.3641024 2.7459977 -0.95878965 0.3164553 1.0767204 -0.8135668 2.7130446 0.6648228 2.5460508 -2.8941376 2.266217 -0.97548175 -1.034829 -0.17883217 1.5335896 0.18662074 0.5485522 -1.2080362 2.889731 0.15289791 -4.59476 2.180178 -0.41280922 -0.37193868 6.389482 -0.407923 -0.8372856 -2.6677077 1.4597374 -1.3036556 -0.027889024 -0.7901224 1.037811 -0.14552002 1.5092652 -0.6947858 0.75666034 0.6868371 -0.7160255 0.6851259 0.8795682 -1.4357613 3.1424417 1.6706233 0.45298472 2.259528 2.4755485 3.0251 2.537748 2.4435232 -1.3281724 3.444398 -1.2654932 0.9042224 1.7123146 -6.142743 -1.7908081 -2.7351758 -3.7939422 -0.24177317 0.77037644 -1.4279399 1.3576591 -1.0235436 1.4147251 4.338499 0.03308198 -0.75061375 0.65657693 1.9090672 -1.3037567 1.570221 -0.33695775 -0.33506283 2.1898837 -2.0910566 -2.7353904 0.4204597 -1.4504704 -1.3029588 2.5166495 -0.8979822 -4.730276 -1.4197468 1.2658751 2.2312264 4.6042366 0.5768312 -0.64787596 1.9965408 0.5033325 -1.5219138 -1.414072 -2.8353097 -0.81907547 1.5263276 -2.755995 1.2912323 -0.49448454 -1.6421622 -0.9274659 -0.25018442 0.70956683 1.1073654 -1.0302604 -0.015406154 2.676467 1.3609873 3.9040523 -3.4215953 1.1984682 1.680095 -2.1376505 -0.8801504 -0.14280207 -1.6264307 -2.4598322 2.8669317 1.7748029 -0.11484846 0.32277563 -1.5873543 -1.5939643 0.4155749 3.070773 0.3625591 2.164958 -2.8288043 0.5183813 -1.9905967 -1.1243926 2.41266 0.57084894 -0.97448605	N-trimethylsilylimidazole is a member of the class of imidazoles in which the hydrogen at position 1 is replaced by a trimethylsilyl group. N-trimethylsilylimidazole is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It is a member of imidazoles and a N-silyl compound.
135926599	2.273129 15.56436 -9.48272 -4.9867187 -9.377036 -2.7810345 -13.747822 2.932445 -2.6404505 7.5421634 6.849749 -12.51167 7.570463 23.496792 4.8250957 -6.4650645 9.839769 2.6880934 -15.6688 5.470216 -3.6530056 -8.976132 -7.0236807 -7.9980874 -7.7417216 3.8845541 -0.5919205 14.813814 -5.278041 -8.392973 -3.247433 -0.8974698 1.3613678 11.059648 5.8870974 9.4842205 0.6144179 7.0650787 -0.77632946 1.4284581 1.7959102 -4.2697535 5.3145447 -12.028623 -2.9487526 -5.4535227 3.849028 -5.9326296 0.11624119 3.2586246 10.127584 -6.019129 7.4326715 10.644643 1.8998723 2.10366 1.4158914 -7.400592 -3.8558936 0.8129099 1.7210841 -5.976848 -9.483026 8.208327 0.7293896 -1.878032 0.70225114 9.996134 -1.3601058 -2.494056 5.965752 1.7956198 -12.819006 -7.334776 0.12627223 -3.596317 -8.116218 14.987052 16.042137 14.250166 4.163432 -6.6147537 7.2259603 10.211463 0.28949612 0.60043097 4.533283 -2.033473 12.789006 -12.032306 -8.465327 2.7378418 5.2482986 -5.147799 -5.5334735 11.416039 2.2313473 2.0401475 -2.7442086 -0.07223238 1.1238389 -19.50271 -15.679733 -5.2311935 4.540655 2.09978 5.351123 -6.8040667 0.24294674 5.036549 -5.0864744 -0.06459969 -13.025435 -9.212679 7.0752883 -2.0191755 0.77442956 -5.818237 4.9169345 10.684307 8.885506 -2.125428 -9.597614 -4.249199 8.273094 -15.062339 13.630115 1.3483245 -0.41453838 9.624002 10.716576 -6.7652855 -12.860133 -5.9192977 18.694872 5.370642 5.5186334 1.3862736 16.282936 15.584694 -7.554612 -2.1820173 -6.5528574 8.028673 6.811634 -10.377333 -5.90972 5.2106295 -9.177082 3.226993 2.9575891 -2.8029494 -31.533813 1.6171875 -2.415495 -6.527832 10.489839 9.905262 3.6179075 -12.256891 -2.2824879 9.326234 -6.5738254 -5.2433405 5.9030504 -4.2758455 7.871441 7.446505 -1.2565788 -0.09405745 -4.1899004 -0.9867456 6.326868 -2.9502068 2.435305 -3.9702888 5.806584 6.6595144 2.7025013 9.451564 4.6866546 -1.885179 -9.639691 -9.229043 5.28339 -10.050853 -17.176777 14.197281 3.2426393 3.0833535 13.242243 9.753389 -0.94869053 -4.1969223 -5.4922476 0.22388102 7.547437 -6.182803 4.470613 -1.7386084 -0.66090596 -11.389522 3.4596267 7.0187135 -5.479767 3.3248491 1.7593143 -9.4025545 8.729707 4.5005026 1.6257806 18.372637 11.116952 -1.4070028 12.1887045 -2.7383716 -0.697739 1.1969881 -0.0659951 1.1891136 5.7790847 -14.867948 -4.796547 3.7419348 -17.724018 -6.1881084 14.194532 -9.534005 3.6310081 -11.4979515 3.5420346 9.163242 8.652608 -16.712978 7.5215807 1.7876325 5.701388 -1.7032127 5.283875 -5.3357716 2.2758148 -6.5225544 -9.868088 -0.6392092 -3.1869943 -9.488239 6.302927 3.9193842 -1.0813464 -0.7742443 10.44508 6.068788 -0.9777158 3.027232 0.69824964 -0.7463398 11.3580885 -4.831461 -0.43580264 -12.878023 0.6106888 -8.521543 -11.1463375 5.685826 -12.498033 6.5497503 3.8209915 -1.7607404 1.0183448 4.4795113 -4.214363 5.1360383 5.0251193 13.4638195 4.2659864 -7.6521726 7.091306 11.33427 1.9932903 -11.174921 -14.756066 -6.0876026 -5.616227 4.8005977 7.97012 -7.285426 -2.7820482 1.873513 10.01181 -4.6438074 1.3014319 4.7122264 13.533082 -1.0763645 1.9039514 -8.883547 9.550883 1.9757793 0.89133394 8.176458	Pyropheophorbide a anion is conjugate base of pyropheophorbide a arising from deprotonation of the carboxylic acid function. It is a conjugate base of a pyropheophorbide a.
5460128	1.0275722 2.6717043 -0.6180586 -3.9456182 -0.9995662 -4.3546047 -1.8778586 2.329774 -3.2133362 1.4978747 2.376649 -6.0595875 -0.039170362 -0.86366624 -2.540827 -3.2382033 -1.9179535 -0.031913362 -5.5617857 1.5770614 -4.3744006 -3.4296055 -2.1202912 -4.8748026 -1.652287 3.5252986 0.5937148 3.5221164 -1.9051001 -4.063244 -0.26375785 -2.9957879 0.1390319 3.6178002 3.9385686 1.5809088 -2.570471 4.331029 -1.0864034 4.7848783 -1.722655 -2.9563603 -0.5259217 -0.9853669 -5.599679 0.78445923 -1.4345456 1.0955422 -1.3677585 2.4236827 3.5555553 1.0540086 1.3095475 2.5620766 1.7649273 -1.1326455 2.4268093 -1.5842255 -0.6529658 -2.5365517 -1.2797801 -4.81066 2.9138632 5.644553 -0.46892166 1.3855813 2.165739 1.3537762 -0.0018431023 -0.7015017 1.1225294 2.396051 -4.1119647 -0.12976117 -2.8014486 -0.32885414 -1.1227177 1.903281 0.2112545 3.4096942 -3.7179255 -1.9671719 -0.5447867 3.0411594 1.7453303 -1.6716195 1.1054523 2.5270905 4.047141 -1.1520224 -1.2071981 1.4994226 -0.011775173 0.4583881 -0.9643431 1.9225671 0.24132511 0.23174909 -0.37314633 2.2025766 3.24081 1.2641546 -1.5571579 -1.755159 -2.9484398 -0.13253073 -0.0025544632 0.49427843 0.17460567 2.0115416 -2.0677745 -0.5773537 -4.8516498 0.19772926 1.6282057 -0.7503557 1.8067312 1.1395168 2.4539974 4.1766825 3.8787973 0.18937337 -4.1259136 0.4742962 -0.37008634 -4.4597354 3.961351 5.6372366 -0.12394187 -0.07317074 6.3283906 -2.2026534 -1.8013437 1.2318499 2.6377964 -1.2101336 -0.019912548 0.80731523 7.4092517 -1.7227263 -1.5753356 -0.24053535 0.5103189 3.3364637 5.5909805 -6.663282 -1.6525122 4.299236 -2.9473882 0.75616884 1.5891732 -0.52933407 -4.7565923 1.315219 -1.0855113 1.5877625 3.4826574 4.054922 4.0932064 -0.8176577 -4.168582 1.2084447 -1.6661059 -4.329177 2.1050048 -2.6357758 3.9631953 3.1638412 -1.0194002 1.8075491 -0.6653212 3.569363 0.026517414 0.6186373 -0.5833801 -1.6127644 6.4600472 2.8995078 -4.745365 -7.644716 2.8529053 -0.38135505 -2.9713976 0.086362064 4.288222 2.1019568 -1.4068598 0.6136105 3.2780209 4.6399975 3.366253 5.86866 -0.60996747 -1.8421416 -2.1462514 1.035463 0.8733007 2.9910846 1.6353403 -1.3250095 -3.6346412 -0.6284494 2.2266402 1.9634588 1.2338034 -2.53199 1.1906769 0.47847646 1.9159352 0.5446904 -0.23531188 -0.46853864 0.071453616 -1.7879286 0.43790787 0.27931607 -3.1358495 -0.24884291 3.46766 -0.1384272 -1.0947782 0.91910666 -2.6213577 2.4133732 -8.805139 0.589551 -2.451685 0.09074056 -4.317126 3.267528 -0.06475495 2.5333757 -3.740042 -2.5667179 2.2969918 0.49833667 5.2171855 -0.8687389 -0.31987303 -0.22850981 0.44694868 -0.19451752 0.9906669 -1.0367546 2.183412 -0.53147066 -0.8865554 -0.56992596 -1.9599235 1.5730059 3.7045653 0.72214866 -1.0078527 2.2197707 -0.069166735 0.27646646 3.334742 -3.3458028 -1.0075907 -0.6694546 1.0651336 -2.992551 0.41552585 -0.562435 3.2200801 1.4748471 1.7263502 -0.7988359 3.4053144 -1.8008596 -3.3165088 -0.608844 2.13475 1.6078732 2.7206986 2.1919732 1.0560024 -0.92179275 0.44378638 -2.3196468 -3.0663965 -1.3503715 -1.2649161 -0.7934567 4.768407 -0.24961753 0.21664602 0.5767733 2.413317 0.35130894 6.1162076 0.72943896 3.0020308 -2.3315523 -0.48879033 -5.260715 1.0303754 1.1867595 2.3540773 2.0654025	7,8-diaminononanoate is an amino-acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a nonanoate. It is a conjugate base of a 7,8-diaminononanoic acid.
91847190	-8.608378 22.790382 12.036771 -4.5433984 -2.4479647 -58.896896 5.92843 -1.4817078 32.68128 13.583345 1.9019967 -14.987437 -26.958744 15.997095 13.6202 -6.683485 16.559654 -25.011139 -68.80019 34.721703 -17.925423 -46.997574 -34.252625 -16.327333 -23.993444 7.3216887 10.825671 20.099157 3.7165942 -19.55188 8.612439 -9.997177 6.841136 27.511208 48.074078 2.7066746 -16.194778 31.248163 5.005315 1.2135828 -32.3576 13.934499 -2.357758 1.7882663 -10.48309 0.1409952 -3.3381543 23.007223 -7.3093348 60.498093 23.77188 -8.978587 29.653994 7.8191533 42.41028 2.0337791 -9.100681 32.629105 -11.046016 -8.410957 15.807896 -23.11127 5.3049517 21.147781 -19.926813 -1.2300838 17.043545 10.936703 -1.4558617 -20.61908 2.1075099 14.344154 -32.699917 10.785418 -0.7679808 -18.196983 -48.63135 32.31218 -0.057096183 8.874603 -29.38139 -22.669645 -15.650515 9.977438 18.62038 -10.0389595 26.111197 9.585655 26.531597 -7.7094207 -2.520669 -1.3811634 -1.7421095 12.794949 -5.750405 -8.938597 25.086739 7.344653 -3.694049 -11.561028 30.136003 -3.327192 -41.552517 -4.9170794 25.539492 9.948359 -7.8253145 5.835108 4.1082745 17.676535 -21.835901 15.66575 8.799791 -5.64351 44.05351 -28.26351 -14.053401 17.482706 30.591917 24.658068 24.860153 11.448558 -34.537537 -10.69925 22.39703 -54.881344 46.707645 27.68905 -35.377346 24.250036 0.49244422 16.026197 -41.638996 49.62638 63.25511 10.289464 12.546783 -9.541496 52.13346 39.511112 -24.323622 -1.8531368 10.324897 15.804256 64.552345 -28.408878 -22.647768 48.4707 -35.25725 5.8509564 21.36718 14.553567 -31.33935 12.4179125 4.089411 16.183756 55.545204 31.952047 58.557 -13.349939 -54.54875 -0.06504342 -27.561396 -2.3286142 15.50985 -8.871607 81.92258 21.472664 -34.77184 1.2196845 22.336994 32.607056 26.503374 -8.151322 -11.368114 1.8463575 45.149265 42.335213 -11.493056 -8.071145 -30.284164 4.4986987 -30.747728 4.8065505 4.7895865 -7.926909 7.053315 -20.98367 13.506739 -1.1254294 21.958128 17.115505 9.015296 17.042711 3.5838883 22.487223 10.040829 4.1558967 7.9050922 6.2714667 1.8040092 -2.2197518 16.987494 39.54874 16.731241 -3.727409 -3.194374 0.11682463 0.03283695 23.451296 8.992223 -7.5433054 -21.53719 -10.33726 -12.125385 24.583134 -9.0753145 -1.346747 17.045977 -15.749298 -5.1924443 0.295046 -4.3602157 30.814697 -17.360281 -26.563723 -27.889557 14.139951 9.405623 18.312376 1.0095325 8.750896 5.862077 2.8615673 -3.518661 2.5036514 29.782297 -1.3076276 -43.43544 -21.549332 -6.6143694 -2.000282 -1.4378273 -8.245464 25.41724 4.852968 2.692879 -19.364271 -10.193347 -4.502236 13.660537 10.258654 -18.337463 17.426594 17.395687 21.907146 2.2391691 -41.435303 -17.547846 10.920702 -19.820934 -21.313526 7.81525 -3.580521 6.1334662 -11.998206 21.25236 16.972816 32.034042 -10.090326 4.6412506 3.0723894 0.9590501 4.2606287 46.01253 41.640087 -6.7302012 -20.082031 19.768164 18.993513 -0.6458712 -5.0326138 7.8412757 1.9631829 30.262838 -26.352669 -18.024996 -8.776696 36.091743 8.639223 19.253986 -21.612303 54.01825 -7.4745746 10.726712 -48.68404 -8.911756 -11.718614 26.801003 13.838777	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranose units by (2->3), (1->4), (1->3), (1->4), 1->3), and (1->4) glycosidic linkages, respectively. It is a member of neuraminic acids and an amino heptasaccharide.
72193771	11.892036 26.50281 8.309073 -15.032509 6.819873 -28.913576 -9.692836 19.142408 -5.2228994 20.26603 28.374523 -21.866642 1.7830555 6.675111 6.2418947 -14.407392 7.1928186 7.133441 -42.083084 12.534136 -23.854185 -20.031654 -16.54099 -29.044338 -21.494165 15.321089 5.9726315 29.143068 -14.434292 -20.80031 -0.09017674 -9.032436 -2.2526312 20.205189 32.05194 16.579092 1.0141894 32.095203 -2.6007805 12.544379 -12.513951 -13.269356 -6.044768 -9.419981 -27.613966 3.7424405 6.4964232 2.5539424 -6.5408144 13.725091 31.462011 5.9164367 22.02786 16.512754 22.098402 -14.440345 2.993125 -1.322213 -7.959278 -16.693321 5.5272913 -24.774733 8.796784 27.975458 3.8451085 0.37225735 8.660613 -0.011441767 9.756252 -7.6071696 3.6270828 3.729506 -23.681877 11.999897 -4.0116763 6.508218 -19.784502 16.614662 10.503356 8.213588 -15.474729 -10.250312 1.8327527 18.997393 5.3536963 -4.1142864 13.760037 9.418736 29.556684 -17.42949 -1.0334569 4.889389 15.338445 -1.0751262 -9.186984 -0.86018646 13.780023 -1.1700677 9.632774 10.986621 15.605479 12.524063 -16.789165 -3.062718 -12.926603 4.1026297 0.7662916 0.7440003 13.545063 31.111303 -24.374296 -0.62460226 -24.294027 -6.76419 15.126457 1.4365952 -10.3169985 8.115713 22.312433 24.045391 35.836166 -0.31004995 -24.521612 -0.047278877 20.295778 -43.948612 37.482655 31.576178 -6.379986 30.958488 26.193052 -10.399062 -21.534176 21.3435 32.7508 -4.3836703 12.728938 0.857935 39.868553 16.599586 -6.7897587 -5.8613496 6.782217 21.770407 37.755993 -40.164455 -8.905361 38.22838 -31.276602 2.1553047 15.116433 -0.4478004 -32.496372 4.695527 -10.090696 8.160657 19.612606 31.263165 38.962204 -12.359241 -24.916733 8.631979 -23.065525 -18.186493 20.658882 -9.576722 29.61742 23.443447 -21.946335 7.285887 8.468624 21.781174 9.416453 -4.1815653 0.2103897 -4.8710456 37.890022 13.533765 -10.929194 -16.985085 2.1711123 2.7069278 -12.129755 -3.1078303 20.48236 4.6249833 -6.9604015 -4.106481 10.910214 9.987214 15.977363 27.403463 0.29371756 -4.2354765 -5.4625363 10.199224 7.307949 2.9847636 4.4489007 1.4535308 -12.1749115 -9.6143055 14.226086 17.484661 7.5629234 -4.708928 3.5069566 -7.2332034 15.675233 10.964957 -2.725988 4.596585 8.588213 -8.447888 1.1550109 6.2398767 -6.1018696 0.6639147 21.504885 -6.639791 -7.5060396 2.9214313 -14.95512 11.559898 -38.293438 -5.183462 -13.175496 -2.151284 -5.994064 6.7603617 2.434155 15.362224 -8.442926 -12.930306 5.1566367 1.4543304 31.64881 -6.9518943 -10.171399 -8.86742 4.871678 -3.1756892 2.3700423 -10.669143 15.054792 5.999392 1.9295013 -7.1120563 -8.810116 13.462884 23.495184 8.45458 4.7529306 3.297163 1.07486 1.8847812 15.686365 -24.90317 -15.3956 -10.016594 3.7240593 -14.189342 -5.4727497 -9.052501 12.007729 -2.0340447 11.205409 -3.3287475 20.647156 -9.441996 -6.5775723 2.3667073 12.86374 2.0365038 20.479628 20.666418 -3.2699327 -14.082035 11.193137 -3.1376479 -5.7934475 -2.6103911 -13.79911 1.0772992 23.584217 0.6367265 1.5290723 -11.875914 15.521745 3.9185393 22.934198 3.5951045 20.824036 -7.547022 9.321959 -21.323414 1.8882507 9.895837 7.7876964 11.305888	(3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA.
11765429	9.538884 13.357164 -8.506156 -1.8510541 -7.354473 -8.456928 -15.830641 0.4969039 2.265461 11.807051 5.802255 -6.5078254 2.4351478 22.757214 7.3522553 3.5518677 16.046698 1.7506711 -12.805306 14.933321 -9.237118 -14.1340065 -11.799807 -5.6831355 -8.326627 1.9961026 -0.9868758 17.812393 -3.6744823 -10.555711 1.0966414 -3.3509529 4.148604 14.408459 13.5589 1.2973983 -0.16947414 9.032772 -6.25474 1.7197965 -6.104124 9.846171 16.310377 -4.8629985 2.6327536 -9.369349 6.9894385 -7.0663505 -5.536195 7.1787434 15.096593 -10.299641 8.761791 0.9232253 2.9872422 7.3475556 -3.526635 1.9146993 -5.9762254 0.87003046 8.709774 -8.426469 -7.424457 15.810033 -6.306078 -2.127262 -1.1592172 14.191152 -1.9789383 -2.5643926 -1.3496592 8.269071 -9.113618 -6.851692 4.377552 -9.604706 -9.596943 17.148357 12.8472185 18.043531 -5.0476527 -8.836865 4.6249223 13.617465 4.598402 -10.417415 4.3357897 -8.343303 24.37953 -10.283474 -2.1470418 -0.7573483 -4.0584617 8.67049 -7.199255 9.508115 -2.148419 -1.188301 -11.572818 -3.939243 0.55073386 -18.596327 -16.331657 -3.0400994 15.407135 0.7300453 -1.3672483 -17.657072 -6.3982406 8.508819 -6.4216137 -2.1372972 -4.105523 1.3348917 17.759706 -7.4571595 5.349609 -2.7099237 10.482246 10.141985 7.1576 -2.284479 -12.291372 -6.112929 19.315447 -21.500801 23.031513 4.8581343 -3.3812582 16.465942 11.116726 5.6995564 -21.577171 9.642169 24.68099 8.653714 5.177476 1.2220883 9.334449 19.790205 -3.0375805 -2.2935016 -1.8435819 8.134157 10.154102 -8.30596 -7.88213 11.176468 -9.717523 4.256502 3.2227106 -3.0508215 -21.226591 3.6271784 -1.454642 -2.7480886 13.999284 6.0700355 7.4581313 -12.136557 -10.306156 1.5210488 -15.381627 -4.049045 0.35179782 -8.149646 17.833273 9.4933195 -13.560063 -8.833475 -2.3866932 5.8508477 8.869227 0.9822037 1.787439 -3.7998145 -0.23531821 12.438723 -2.006008 8.4606695 3.6265764 1.9380747 -12.358778 -6.1135464 10.436212 -11.759878 -13.06335 7.6584616 -1.1990333 3.5561302 17.344955 5.736673 5.5200768 -3.0960574 -6.7546926 1.1841123 11.483405 -4.934553 0.19342303 3.6949892 3.4571223 -14.220186 8.7263365 15.732621 4.1454144 6.8366814 7.9874215 -5.9370255 7.3320675 11.602467 3.928515 4.9121685 0.28171092 -3.7295065 6.4363422 4.163159 -3.7647696 -3.0111535 -2.045952 -6.2623587 10.860346 -12.92389 -6.309836 -4.416984 -9.278263 -13.942321 0.13708302 -3.2078211 1.4663359 -2.9646614 3.6410594 7.005881 9.34716 -8.7000675 1.3233895 6.9984407 4.103749 0.58183897 -0.77115154 -10.610751 -3.2434182 -10.636034 -11.174754 1.7255768 -7.334973 -8.023052 4.9315734 4.7581673 -5.6967072 -8.334075 8.49792 10.484142 1.6922836 2.5622225 -0.51875126 9.341069 11.528799 -13.257657 4.702163 -6.407735 -12.667755 -1.0652525 -17.614803 -1.5274339 -15.869143 -8.447396 1.7025356 -1.7979524 5.5192184 5.80678 4.020496 0.42864835 -2.0038223 16.580795 9.131861 -12.876064 3.0589345 4.016808 -4.7229877 -6.8664517 -18.978226 -9.943331 -8.790703 9.379996 7.110016 -15.860256 -5.8313284 0.70234853 6.729666 2.721601 0.5659199 -3.3933158 20.082592 0.5388436 -2.327471 -19.156809 6.577861 -7.814645 -1.3423948 12.065747	TMC-135B is an organonitrogen heterocyclic compound that is a 21-membered macrocyclic lactam substituted by a ({1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropyl}carbonyl)oxy group at position 18. It is isolated from Streptomyces sp. TC-1190 and exhibits growth inhibitory effects on a series of human tumour cell lines. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an ether, a lactam, a macrocycle, an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound, a member of phenols, a secondary alcohol and a cyclopropanecarboxylate ester.
443415	2.2903912 7.3700547 -1.5681939 -0.099831566 -3.123329 -8.681493 -7.324872 -1.089417 1.5735352 5.256693 3.093976 -2.8623092 -1.1925341 6.722946 1.7973866 2.5628192 6.6736064 0.16791692 -8.770503 5.514824 -2.4894094 -4.816592 -4.6667385 -3.741226 -3.8847187 0.7368517 0.68036914 8.179334 -0.7729365 -5.170866 0.25620526 -3.0482316 -0.13278824 5.3418336 6.8826375 -1.6699617 -0.76593256 5.909224 -3.3763795 -1.9095668 -4.979622 5.387247 5.2634635 -2.378891 -2.057217 -5.5703382 1.911681 0.99247086 -0.0746667 5.4362803 6.339814 -5.709669 5.653484 0.20793031 2.6328514 -0.65228367 -3.291348 1.1107919 -4.9783297 -0.08026883 3.5605912 -2.4316385 -2.673323 10.537815 -3.2645133 -1.8658471 0.7534502 2.0859673 0.3504694 -2.696798 -3.4797094 4.617745 -4.8734264 0.40451849 3.1412404 -3.258346 -8.293985 8.7376995 4.6703906 6.980973 0.014450371 -2.5460947 0.3692911 6.697534 -1.2387972 -5.6395683 5.0076933 -2.889476 9.687018 -3.9004276 0.70327294 -1.227951 -0.941581 2.363249 -3.5232437 4.2385907 0.6376623 0.7017484 -3.350828 -4.673357 0.4469105 -5.5386405 -8.670373 0.20200506 6.6621475 3.0548334 -0.81792045 -8.144838 -3.425574 6.2668605 -2.0809133 -2.02896 0.7725304 -2.239374 10.831818 -6.2318316 1.879558 4.4575853 4.9660354 4.448959 1.784274 0.63090384 -5.500146 -1.377584 9.426152 -11.946158 10.490473 4.780986 -1.6209221 8.145764 4.8508873 0.30850056 -10.385723 6.7404838 12.351504 3.2005656 2.7713296 -0.78470385 5.3034883 9.386346 -3.5851114 -0.20690048 0.23679301 1.433111 9.018706 -4.2374783 -4.3770366 6.7240825 -5.8723497 3.3961434 4.3073606 0.22660838 -11.103294 0.21831557 1.5295691 -0.30039054 7.952856 3.7841427 7.3960557 -6.2065167 -9.982855 -0.25643954 -6.981107 -2.4159887 -2.9947972 -2.9162014 14.099309 6.925469 -10.24841 -2.250756 0.66852534 4.1651587 5.786827 2.520882 -0.26191372 -1.7195871 4.069713 9.634627 -3.2979476 2.85035 0.08859488 2.341299 -8.254066 -2.341143 4.043827 -3.9812074 -3.6530256 0.7080428 0.82844263 1.5958694 8.0114765 3.6146514 1.081474 -0.7008501 -0.038861707 1.9270494 6.5292826 0.95520055 0.99382526 4.142025 4.0939937 -5.1753845 3.6516378 6.1720953 5.785971 3.384223 3.5133321 -2.0793653 3.1587145 5.549443 1.9107622 0.8511151 -1.3735731 -3.6667888 2.1115496 4.1472483 0.47137666 -1.7020992 -0.2709426 -2.7746494 3.170208 -8.633973 -3.1111178 -0.17480487 -6.904635 -5.6431127 -2.6464195 -1.1332808 2.1126177 1.7788742 5.39704 4.1833086 3.4062257 0.5243571 -0.46642497 2.28158 3.097539 2.0817451 -3.76865 -3.7550929 -1.4404333 -4.431084 -4.3122454 2.1372206 -1.6699007 -3.1986506 1.4129877 1.8371444 -2.5150824 -2.5939107 5.4868865 4.4084554 -2.4505787 0.21547109 0.6794463 4.357979 2.2054791 -6.8697424 -2.3192883 -0.23174773 -2.801963 -0.53481936 -4.992892 -1.5741524 -6.3111315 -2.4241536 -1.0305674 -1.3802341 4.6264405 1.8486915 0.6963415 -3.926633 -0.9212999 7.3045654 8.831668 -1.407653 0.54736215 -1.0474864 -1.6386131 -3.149776 -7.4860525 -5.9324226 -3.7467089 3.7549584 2.4879208 -6.440079 -2.0952652 -2.5278966 6.1154313 0.7524577 1.9996696 -2.907052 13.7911625 -1.8743304 1.0783994 -9.682478 2.0154667 -3.6293766 2.9002419 6.086075	17-O-acetylnorajmaline is an indole alkaloid obtained by formal acetylation of the 17-hydroxy group of norajmaline. It is an acetate ester, a hemiaminal, a bridged compound, an organonitrogen heterocyclic compound, a secondary alcohol, a tertiary amino compound, a secondary amino compound, an organic heteropolycyclic compound and an indole alkaloid. It derives from a norajmaline. It is a conjugate base of a 17-O-acetylnorajmaline(1+).
90659840	-1.7023278 6.1713223 2.2952347 0.4584092 0.92816114 -22.01624 0.052531987 1.6244817 11.500098 4.56913 4.283835 -7.258906 -9.465489 10.030393 8.192663 -6.422811 1.5501515 -6.414928 -25.904318 12.617309 -9.454018 -12.870561 -8.929946 -5.457101 -9.411359 0.1740492 0.4471246 7.817029 -3.4652882 -4.69464 -1.0876437 -2.6562138 1.3362863 11.075471 14.806226 0.9453355 -5.910834 11.213362 -0.0663595 -3.4449804 -9.366303 4.8066177 -0.5178135 3.3159997 -4.4817605 -0.39449403 3.4503617 1.2985833 -3.34271 19.61689 7.6118894 -1.972451 11.143637 4.45096 10.776511 2.6691878 -7.1101284 7.205862 -6.1557794 -3.312628 5.372099 -6.083333 -2.1494014 4.2937326 -8.134606 -0.64275575 4.6384215 3.9595962 1.8863163 -6.3696823 2.2261438 0.74748755 -6.424234 4.1581507 -0.96460414 -7.3375154 -18.220373 14.383255 2.042252 7.2031894 -5.246698 -8.247086 -5.6947827 2.8967133 2.788524 -2.3391118 3.2438846 4.2017426 8.627005 -2.278712 -1.1722802 -0.027784035 -3.158208 3.508667 -1.857004 -2.669618 14.010979 -0.5274484 0.4990291 -1.4265755 3.023049 0.5744971 -14.336333 1.7298565 6.985777 4.216951 -0.30609068 -4.7756953 2.6048186 3.701113 -12.88876 4.9447155 4.3086753 -3.1332185 14.02704 -4.267684 -2.3299644 3.9261587 7.81931 10.239251 12.606668 1.2927713 -12.87419 -7.6459255 7.3933682 -18.472849 16.79904 4.4083543 -9.43636 8.017406 1.3295286 0.18834707 -8.49688 14.577774 17.250006 4.292843 11.241217 -3.8847017 11.01297 12.935527 -9.090184 0.20618165 1.037982 0.35949117 23.284903 -4.19018 -8.081005 15.557265 -8.607604 0.76741046 10.585679 0.63417983 -4.691949 -1.2531075 0.27106512 7.824501 14.392506 6.383467 15.757931 -2.00919 -15.368924 1.5082194 -9.698973 3.307112 5.8988304 -5.089034 24.550632 6.203685 -11.988866 -1.0474769 12.0527115 11.463999 8.556495 -2.4927144 -2.9227428 2.4314184 14.28105 13.374154 -0.8133482 -1.4825704 -9.000255 8.749348 -9.756514 -0.3627646 2.264644 -0.7081346 3.1197932 -5.285794 3.3940141 -0.21607696 7.027149 8.159347 4.6179805 8.042844 -0.6188661 2.6336074 4.2501707 0.7967001 0.02555424 0.8534929 -3.1765392 -6.776547 9.045571 14.699469 7.266864 2.0078263 -3.1926324 0.94534814 0.8607212 11.002581 -2.1269684 -3.1149933 -9.503213 -2.7789357 -3.828366 6.0986586 -0.6352998 -1.7126153 1.6861287 -5.758797 -4.566908 -2.6696088 -3.3341024 8.1859 -2.5341787 -11.481063 -7.436015 3.7313547 6.19964 3.7391357 1.1085188 7.326501 3.5716586 2.8020644 -1.4182599 1.088309 12.54067 -0.9132246 -14.149464 -6.613254 -2.2465682 -3.9151447 -1.1429404 -1.4917402 5.7188015 3.5028992 6.220032 -8.610465 -2.8026388 -3.1075118 0.96821517 4.670035 -2.519685 4.1798143 2.0820296 8.186324 -1.1543039 -14.022843 -4.8577857 1.9455819 -4.6507497 -5.4308853 4.094915 0.44429386 2.3372319 -6.5673947 4.642261 6.4924464 6.0647354 2.7338014 1.6626084 -1.9809294 1.8419219 5.691434 17.374725 10.579417 1.4101549 -7.2156873 9.42896 2.8110485 -2.1379058 -5.3539653 -3.0746646 4.167696 13.7105875 -10.962585 -0.2403307 -5.3960977 13.535144 3.728395 8.712028 -6.969764 17.735973 -2.951812 3.8438358 -11.722349 -4.579686 -3.2513907 9.856949 5.547148	Alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe(2-) is the organosulfate oxoanion formed by deprotonation of the sulfo groups in alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe. It is a conjugate base of an alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe.
25243166	0.021386418 4.1591315 -5.7396173 -3.658883 -4.588476 -7.8718257 -7.398141 2.732582 -1.2973452 7.2686553 9.9064245 -9.397222 2.3168235 14.784093 9.244853 -4.2323375 9.823085 -0.5528706 -15.877965 -0.68081814 -2.3608713 -11.235912 -3.821865 -6.607208 -0.98395854 -1.1184204 1.2901391 17.533327 -2.730423 -5.38935 -0.113773234 -2.2350183 5.1251273 3.689118 5.638423 4.6668625 1.6185251 3.483321 -0.3634326 -5.956391 2.5041103 2.3701072 3.9659448 -13.601475 -0.42458794 -4.860941 7.403333 -5.3230524 2.1464107 7.786441 8.913015 -4.780448 9.864699 9.161106 1.3092128 4.6054516 -8.717452 -5.4503107 -4.717637 -4.5357103 4.9939075 -4.094916 -4.4148474 7.397546 -4.2570224 -1.1612501 5.33754 3.4378903 1.465239 4.157212 2.5995433 0.20653763 -7.1498227 -0.036025032 0.97820115 -3.8201187 -8.303827 10.986244 11.02076 4.0052166 -0.16580744 -3.4961798 -1.7238696 2.8379633 2.8482542 -3.1974137 -0.4625995 -8.223943 10.523154 -3.5526462 -0.3114828 -4.6634483 2.7937555 -1.687743 1.36569 3.9727309 3.6278565 2.3594816 -4.6059823 -3.970218 -0.11246973 -12.452906 -11.042814 -3.4201612 5.896432 5.8303437 -0.70057577 -6.226978 3.7699943 1.3543911 -5.5869684 -0.7715883 -7.480815 -3.6074932 6.6160254 -6.654851 0.9710411 -0.8874948 5.810162 13.467203 6.8072715 0.6807371 2.0683894 0.63737446 10.932115 -14.765759 10.600298 6.7526646 -4.9171567 8.774357 5.824688 1.228313 -13.792543 4.3826685 15.705001 6.037517 -2.161392 0.76073813 10.167286 14.781563 -7.600831 -2.8970962 -3.0006738 9.001017 9.378741 -16.108484 -4.1084733 -0.8769039 -12.855728 0.91963005 3.05209 -5.6094475 -21.270575 5.971253 0.1842493 -2.3359222 7.501538 5.4840946 5.5472317 -11.118874 -7.728207 3.2402148 -1.6993349 -9.164731 5.8327656 -1.2866244 9.5655775 9.727664 -8.762051 -5.8306856 0.71418464 9.857997 5.571901 0.33532295 -2.3311262 -4.2938075 6.659959 6.933579 -5.1748247 2.6886148 4.2506876 -0.12852675 -13.804781 -6.824108 7.2252674 -1.0678818 -12.044976 4.9761553 0.9471809 1.603099 4.556637 3.426535 2.669711 -0.5920486 -2.4985108 -1.7318616 9.923081 -2.452294 0.132275 2.9880755 3.5721004 -9.604385 3.5846348 6.8157554 -0.4950105 1.3693112 1.8628848 -7.5185614 5.877922 0.5706484 -6.0775723 9.059879 1.1869704 -8.274387 6.675343 1.2309242 2.4655743 2.5109353 0.76068664 -3.151863 5.1133432 -6.4873896 -8.633099 0.38384414 -8.549989 0.08163906 5.148287 -2.0439472 4.4385996 -1.6748224 6.5089464 9.609846 4.0428343 -6.2709413 -0.64438033 -0.080366954 -1.8440385 -2.6940184 -3.1037846 -10.244264 -0.556487 -4.882736 -7.8369956 -0.72196376 -2.5874758 -0.93204296 3.9475577 1.7298794 -5.9059377 0.7040454 2.4130504 8.4437065 3.3040261 0.6950055 -2.841424 -1.7757267 6.868077 -6.9144344 0.40841314 -7.633255 -3.5933745 -9.202563 -8.258177 4.2614655 -10.728122 3.1710927 1.7382476 3.1552792 2.9365907 3.503224 3.0622716 -5.495016 1.0627301 14.865402 9.285778 -2.3717225 4.3617067 9.906207 2.4530578 -1.7282028 -18.953804 -1.0233552 -9.276837 8.533357 7.5878315 -7.163595 -1.457015 1.3094935 14.637191 5.251678 4.591017 2.810241 12.464301 0.027681902 -0.48756135 -9.745525 5.1388335 -0.83492184 2.2119284 7.1341605	Lespeflorin A3 is a monohydroxyflavanone that is flavanone substituted with a hydroxy group at position 7, prenyl groups at positions 6 and 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 3' and 4'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor.
53477606	-2.1301374 14.162204 5.2611246 -8.930343 2.1505506 -27.313448 -2.7846296 6.817557 9.021398 7.545325 7.6414347 -12.901746 -6.5343723 2.4302227 4.761979 -5.3238287 4.4129057 -8.109872 -27.3395 14.7197275 -14.078894 -25.184023 -13.140883 -14.648458 -10.128485 5.3238688 7.031838 8.73408 -4.2829695 -13.875673 -1.1730182 -7.959388 5.9332213 14.600065 14.567695 9.985137 -5.946335 17.215229 3.8374293 9.814216 -14.867291 -0.3506341 -1.3298972 -0.036460668 -8.65767 3.02069 5.0724716 5.795706 -7.9612784 22.379982 15.801104 -1.9641666 13.166729 8.830862 17.609995 -3.122775 -0.4464059 9.484215 -6.2773767 -3.443799 7.491438 -8.449417 6.0323787 4.127495 -6.5622997 4.3637824 10.725214 8.431062 -1.2928549 -5.167346 4.504077 4.3939734 -12.850072 4.758478 -5.080931 -10.54133 -17.630074 10.769023 9.229161 4.822912 -13.31544 -17.591032 -9.556516 5.695549 9.641923 -6.6106324 5.6532674 7.351901 13.645978 -0.692665 -1.6879389 0.8339521 -0.45969757 9.429128 -2.7387836 -1.2139788 13.924327 -1.8481262 -6.178781 0.08684946 7.505872 2.077042 -18.257107 -3.7557425 5.7556076 -0.035032794 -2.9085732 -2.164393 6.1244392 8.910355 -17.810497 2.4961832 -0.46125826 0.5789503 13.812339 -11.274105 -7.538559 6.8318753 9.686971 15.705594 14.848023 -0.58359843 -17.061867 -11.402735 14.737331 -20.3025 23.435299 16.462528 -13.106057 11.445288 4.66558 1.3802258 -18.35221 20.579468 22.596094 4.0382 3.203479 -11.538965 27.432928 14.271466 -3.3993964 -2.9083655 3.794019 11.796909 29.57319 -15.009003 -8.825676 23.760891 -16.493364 1.8901899 13.357304 0.34169778 -15.187055 2.699844 0.91578186 4.2384043 25.431147 11.166071 21.642408 -6.9002523 -25.884924 0.4913568 -15.981028 -4.272356 10.888293 -10.087995 33.23983 12.714451 -19.384924 -4.3643236 8.562947 12.578834 13.357893 -6.2521443 1.8484097 -1.5905485 26.338923 19.88876 -11.44876 -5.16205 -2.597551 -0.930984 -16.017712 1.7955942 4.2279525 1.06179 -3.0942183 -2.896113 4.4063516 2.8052611 15.011928 11.035892 1.4506111 2.1262472 -10.727098 5.9359007 5.1291413 3.625302 1.2379068 -1.5870641 -7.5916104 -9.302664 9.294296 17.473204 1.3964821 -4.02181 3.977025 0.4549956 5.992021 13.442558 -0.65521216 5.1050262 -4.9090385 -0.49021664 0.63734746 5.673901 -9.555735 -0.58140504 6.795428 -6.5527496 0.4658134 1.2332284 -10.236568 9.190969 -11.200866 -9.414439 1.4162922 -0.050126538 2.2580156 0.12268937 -0.775384 9.090761 -2.1653533 -0.82315075 -0.8433696 3.2074628 8.530041 1.6826822 -8.683507 -2.7907414 1.7388937 -5.914762 -6.2170515 -1.691008 10.989413 -1.8822789 8.355181 -5.5594964 -8.948916 3.976536 9.56283 10.52915 0.33183986 3.630006 -3.0104668 2.6230488 10.96429 -18.878775 -3.1154892 -6.308177 -1.7212472 -13.246935 1.2497694 2.4699006 -1.3917034 -4.0670047 8.99054 9.425663 16.299423 -1.8885233 2.4169116 3.5448327 9.606511 11.476236 25.074387 9.714543 2.416946 -5.320547 7.4891148 5.00958 -9.052884 -3.683941 0.32981 2.3605056 17.296305 -9.451351 -3.4971867 -2.9763227 14.168733 1.8651304 17.644945 -5.232716 20.876524 -5.4221373 8.645492 -18.528696 1.3772618 -2.9543736 12.57903 8.311443	N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)glutaminamide is a dipeptide that consists of beta-alanyl-L-glutamine amide bearing a 2-carboxy-4,6-dinitrophenyl (DNCP) substituent at the amino terminus while the amides at the carboxy terminus and side-chain are substituted by beta-D-glucopyranos-2-yl groups. It is a dipeptide, a C-nitro compound, a N-acyl-beta-D-glucosamine and a member of benzoic acids.
53025	0.11539209 7.2948565 -6.7752733 -3.4447844 -3.6600811 -6.17612 -5.371712 2.0026925 -1.5259918 4.966568 3.6398118 -8.139078 3.1694777 5.4221654 -0.21942325 -6.2071066 4.289865 0.3576193 -8.850227 9.884074 -1.5898473 -4.136152 -8.559062 -7.902399 -6.7228017 0.5412041 0.5022444 5.454317 -4.685609 -11.12989 -0.38966078 0.31764606 2.927439 13.997886 6.270096 4.076806 -2.409984 2.3645222 2.8317738 3.1633377 -4.527974 5.7011614 4.454237 3.3832912 -7.9780746 -0.11570156 7.812381 -5.951227 -3.8965905 -3.571533 9.572347 -2.985774 3.7909064 6.2556553 1.7656131 2.654362 1.8023603 -3.1458094 -3.0575793 -4.9928875 0.5508499 -7.8648453 -0.63882047 12.958475 -9.556171 3.0138726 0.8872615 4.1469297 -5.303497 4.770586 1.7558571 7.0366406 -11.252063 -6.191715 -5.1702585 -3.5961995 -12.017444 3.235873 7.8700533 10.754168 -3.357927 -6.023732 0.7339601 11.23004 1.8710998 -0.25737476 1.9569718 3.4547281 12.349171 -6.412876 -9.858966 -0.36066434 -0.45370963 7.680031 -6.8901753 3.5066893 3.935268 -5.7336965 -3.4284594 1.3407159 6.7549725 -8.290503 -8.067423 -2.3330338 3.3573809 -1.853968 1.0389045 -4.019644 -7.3511643 11.964999 0.74822575 -1.3107526 -11.288788 -6.078923 4.9579105 -3.544319 4.0629992 4.3323216 4.591474 8.397537 1.3854071 -4.8976774 -6.680205 0.14317462 7.3234954 -9.616022 18.952822 5.38323 0.2888351 7.2062974 7.875973 0.97817194 -14.863506 10.262318 15.665399 0.18136969 2.922299 0.5453681 13.246402 9.176578 -1.9821578 0.81484 -0.0073660538 3.990724 12.241208 -8.120418 -9.081975 13.335657 -7.6667867 2.1293306 5.6008077 -1.968311 -8.16408 0.8003823 -1.3243968 -4.383855 7.654041 5.7776337 5.924639 -11.5132885 -9.610024 0.005256787 -13.688857 -0.06465639 -0.70338947 -13.442811 21.592783 9.287024 -5.613691 -1.3228062 -1.9716101 -2.3651545 13.519457 2.2026184 3.324465 -3.7604823 9.033536 9.765436 -3.8175821 2.524918 4.1458054 -2.7068186 -4.888664 -4.274755 4.963325 -3.1664758 -8.217159 6.7353477 -1.0350145 -0.38910484 18.618805 1.8645298 4.076981 -5.2150354 -3.1251285 -0.013468936 3.2161252 -0.43843746 4.435349 -1.2113248 0.14234167 -8.590677 1.1515893 6.9637246 -1.8375311 1.3336033 6.602739 -3.8609784 6.526693 5.276837 5.175055 5.205303 7.767691 6.894819 10.178306 8.00827 -6.018067 3.174197 1.3837068 2.6445332 6.672329 -7.5962524 -6.09431 -0.6141324 -15.45562 -2.0623255 5.0672874 -5.7307386 -4.9227223 -1.825463 3.798316 7.174613 -3.4853015 -5.7707047 2.274848 6.4703 0.48998675 -0.0576986 0.105939105 0.052735567 3.8922353 -7.881015 -6.7451935 -0.5788517 -2.6911366 -7.378756 8.394473 1.9770589 -5.0992036 -2.1713142 9.771601 5.549884 1.8368816 -0.27632225 -3.038526 5.586446 8.152371 -6.840414 2.0181286 -9.855064 -1.3986105 -7.683635 -10.730305 -0.4289403 -3.3968282 -2.6667805 2.8370082 6.012957 6.966622 2.2556567 -3.0987372 2.2816837 8.044529 13.427854 9.37627 -7.364186 1.2817638 0.5966834 -7.2797127 -6.105581 -6.619176 -2.933695 -3.2956185 2.876165 3.8750954 -3.2831395 2.1281233 2.9485798 0.3969234 -2.5343797 10.883013 -3.1992295 7.7982335 -1.7786099 3.6209004 -12.078875 3.3436959 4.732502 4.944819 4.729153	Cefotetan is a semi-synthetic second-generation cephamycin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl, methoxy and {[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino groups at the 3, 7alpha, and 7beta positions, respectively, of the cephem skeleton. It is resistant to a wide range of beta-lactamases and is active against a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms. It has a role as an antibacterial drug. It is a conjugate acid of a cefotetan(2-).
446136	-1.7943538 6.465965 -1.8273365 -6.13753 1.200482 -10.48228 -4.268266 4.034586 -6.814677 4.193743 4.5926895 -5.248889 1.2479117 0.7559613 2.573616 -5.4455714 3.663856 0.35278624 -8.76113 5.9966717 -7.467966 -6.6272535 -1.439177 -7.695671 -0.90248513 1.9055667 2.151033 4.197494 -3.9395354 -8.645726 -2.874574 -2.513249 3.0283499 6.8986645 0.9163399 7.478187 1.594345 3.8803482 -2.157062 6.5657654 -6.258451 3.3519926 5.36825 -3.3183625 -8.624036 -2.2630591 6.3949494 -0.80203915 -3.6639287 4.1880083 7.6283917 2.1897197 4.508679 4.252749 -0.6553278 1.4766392 0.19026944 -2.6313653 -4.6173587 -1.155475 2.1174958 -1.825329 3.0899758 4.7638874 -5.6046314 3.5969973 0.5898881 3.2122183 -2.4012089 1.6367546 -2.9782107 8.414925 -8.847139 -1.598032 -2.4530947 -5.045278 -5.167503 2.6178544 3.3485096 9.9867935 -0.30862775 -6.27083 -0.80896723 5.2481728 1.1571356 -2.6808746 2.4310026 0.07501301 7.7759795 -0.06517547 -1.9669776 -5.267555 -2.4736934 6.74224 -0.1285646 3.2948174 -0.33762273 1.0634463 -10.098589 -1.0420017 0.362507 -5.0597124 -5.145702 -4.0623136 6.061311 -0.5703513 -2.1431293 -6.7161407 -0.11007696 5.9126806 -4.7280474 -5.9222245 -8.109538 -3.1353924 6.10032 -6.0000505 8.041 3.2981515 -1.1185217 7.893383 2.1381197 -2.111787 -6.647038 -1.5544752 11.842501 -11.450574 9.325018 7.1121626 2.3764975 4.2649536 9.257802 0.9918041 -9.352394 7.5504827 9.234437 1.2349675 -4.086471 -5.58488 8.025747 4.4934597 -3.8398552 -0.33533704 1.4822755 6.797798 15.172458 -11.453932 -3.7254415 5.481929 -8.750012 2.3808877 9.842875 -6.80012 -10.305166 2.6874692 -2.1289883 -1.3437188 8.213584 1.6858244 6.6782126 -11.834989 -6.67973 -1.5780344 -7.4875207 -3.625609 2.8564935 -4.0505404 17.978 6.3378344 -6.3001757 -5.3775444 -2.3350976 1.9275737 8.6607685 1.3990654 2.232147 -7.61759 9.808112 6.3818817 -12.005262 -6.445508 10.243421 -1.0833328 -7.589137 0.60946167 7.0566583 1.7549348 -8.477175 3.7762122 -0.716215 1.1075432 14.2824955 0.9398428 1.4783125 -6.0699105 -4.5496206 -2.1907423 6.744775 3.3361096 -0.3202271 -2.24876 -2.5771067 -10.459917 3.9392102 7.444519 -2.0661688 -0.8009918 5.342465 0.8744719 7.12188 5.581849 2.3736439 6.53414 2.5108535 -0.031348348 8.367788 3.8709967 -9.102358 0.9661661 0.97035736 -2.6953413 4.4813128 -6.620076 -7.664339 -2.5538497 -11.219661 -0.31266078 4.4059286 2.0583656 -3.937445 0.50404763 1.295112 9.344253 -2.899541 -3.123918 -1.1588266 1.5473723 -1.0555865 -0.91070247 0.18104179 -1.7150797 2.6361809 -2.8053372 -3.6891692 0.9329617 -1.3742832 -5.9530354 2.7869701 -0.78032136 -6.808382 3.0863204 6.652059 8.161718 -1.0224214 -0.98450065 -5.6323624 2.8010767 9.040408 -5.1615653 2.0471373 -7.088933 -2.9092617 -6.1436057 -8.728722 2.2736905 -5.6908693 -4.677723 0.6501736 4.765255 6.212958 1.5368178 0.5292778 -0.18716432 3.19568 11.166479 11.613184 -5.5226808 1.1383603 5.711688 -4.0150886 -1.5925028 -8.479722 -6.194813 -3.577799 7.675609 6.6704044 -3.1756015 3.70751 3.5657196 8.102964 -1.3655481 11.58637 -3.9203973 9.0752945 -1.781221 -1.6551416 -10.48154 2.1363811 1.2306846 5.1435633 5.897729	Benzylpenicilloyl-benzylamine is a monocarboxylic acid amide formed between benzylpenicillin and benzylamine. It has a role as an allergen. It is a thiazolidinemonocarboxylic acid and a monocarboxylic acid amide. It contains a benzylpenicilloyl group. It derives from a benzylamine and a benzylpenicillin.
362	-0.94680417 3.5337374 -1.6063888 0.28104973 0.03385693 -5.614932 -4.277961 0.8397618 -0.55807656 3.9175138 0.47972634 -2.0277429 -0.6534724 5.029721 4.2430954 -0.24833141 1.9723905 -0.37943304 -5.84157 2.9412956 -3.2463017 -3.377008 -0.7421944 -2.3215108 0.24600491 1.0920992 -0.45141232 3.8133678 0.4632101 -2.7429852 -0.7608054 -1.2210326 2.192502 2.1806161 1.8685997 1.4855511 0.86533535 1.9387504 -0.36791348 0.077301756 -2.7924018 1.5792717 3.2974339 -2.1130002 -0.19725418 -1.9579629 3.0898862 -1.6336939 -1.1690784 3.4145226 4.1073775 -0.82809365 4.3919706 0.19321474 0.7782812 0.3370931 -2.618035 -1.2580919 -2.363506 -0.013432357 2.2431233 -1.6310856 -1.7024809 0.8875222 -1.2598196 0.360905 -0.77505475 2.6133664 -1.7774706 -0.91506267 -0.04724267 2.9773357 -2.3996987 0.4724462 0.3259738 -2.276983 -2.3699648 3.623876 2.2572732 2.8033051 1.4078202 -1.8369423 0.83325183 -0.03234618 -0.23363501 -2.3218713 2.489935 -2.1474402 3.5520258 -0.97321016 0.7419813 -2.880139 0.21560593 0.24501267 0.5832207 0.015196942 -0.19732285 0.9278134 -4.1973066 -2.17676 -1.0542423 -2.2203436 -4.261495 -0.92161846 4.682398 0.182918 0.30153763 -1.8089234 0.66603494 0.025134385 -1.8706957 -1.7314181 -0.8979093 -1.5188062 4.7044725 -3.0706272 2.011078 1.0246556 1.898895 2.7734103 1.9648132 -0.7607866 -3.3591526 -1.1876296 4.849317 -4.969734 3.5519235 3.1173418 -2.239248 1.5200577 2.8836737 2.567707 -4.1988926 1.2941319 5.271208 3.4049394 -0.46185014 -2.6252947 0.4263674 3.929102 -1.7269706 0.21286975 0.36923775 1.7897923 6.4926033 -2.5975204 -1.4441338 0.26364192 -3.7304437 1.5357993 5.744383 -4.062614 -7.004015 1.29808 -1.4408748 0.29989207 4.116753 0.028149962 1.8819416 -3.6038 -2.1944478 0.08150573 -2.226797 -0.9428182 2.4283483 -0.77025884 6.646384 1.9029677 -4.0033884 -2.1965063 0.16446325 1.0055516 3.55443 -0.097135454 2.1631556 -2.0843759 1.717807 1.1011653 -2.5273561 1.0301379 2.794829 0.72547346 -4.185589 -1.7032363 1.9697015 -1.3126385 -4.2693524 0.5859599 -0.97987115 0.28534788 3.4332805 -0.58223337 -0.21191992 0.29737356 -2.312384 -0.05376132 2.9257808 0.18677476 0.113488436 1.2882543 1.2533573 -5.9963655 1.1384562 2.2477453 0.978643 1.0677996 0.6349771 -2.073566 3.0146277 2.081189 -0.43032187 4.3090777 -0.009110801 -0.8514474 1.2617887 0.8253857 -2.3481665 0.93056816 0.47267586 -4.563678 1.2880912 -5.227356 -2.4169648 -0.07832156 -2.59517 -1.946322 0.9247082 -0.25764048 1.7594862 -1.4141903 2.7743638 4.833216 2.7776098 -0.70546937 -1.9585614 -0.3526485 0.7305654 -0.17055517 -1.2977357 -2.5753045 -2.3166237 -2.9365938 -2.869106 1.1723901 -0.48445523 -1.3633934 1.1056565 -0.75960445 -3.2282186 -1.0646775 1.0186849 3.8502748 -0.051800832 1.2673347 0.59848416 1.1304237 2.8582685 -3.3435268 -0.7146441 -1.1028627 -2.6687508 -0.9765537 -2.7274337 0.98417497 -4.186163 -1.9503195 0.015207589 -0.5423633 0.16873112 2.8532147 1.5040101 -0.5985426 -0.76395667 3.6027904 5.15323 -0.92887825 1.9219056 2.4649074 1.047945 0.1052974 -3.2997413 -3.3951428 -0.92263085 3.6879988 2.9776711 -2.8363783 0.38754684 -0.87707746 2.8527114 1.5187685 -1.0686694 -0.14630538 5.149735 -0.61780006 0.70867884 -3.3959372 2.7605095 -1.2737323 0.7567526 2.5216634	1,2-dihydronaphthalene-1,2-diol is a member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy groups at positions 1 and 2 respectively. It has a role as a bacterial xenobiotic metabolite and a mouse metabolite. It is a member of dihydronaphthalenes and a member of naphthalenediols. It derives from a naphthalene-1,2-diol. It derives from a hydride of a 1,2-dihydronaphthalene.
51041100	0.9040108 3.356125 -1.3341454 0.064445406 -2.8035789 -4.056859 -5.410374 -2.4973435 2.9529727 5.3765054 3.4163375 -1.3690712 -2.5458198 9.457947 3.7980216 1.1192492 7.7420707 -1.1642923 -8.46925 4.848322 -3.6989787 -9.457304 -5.45774 1.0654134 -5.0067263 1.3318489 -1.1580081 8.543757 0.2535874 -4.8246746 1.4016154 -1.0065982 -0.72560406 4.8046694 8.383712 -0.7694119 -0.9813069 4.8517184 -4.4882255 -1.6463568 -3.6960573 4.8237934 7.5663233 -3.419275 0.10520542 -5.8910933 0.66642874 -1.6519761 -0.7223942 5.1389875 5.425582 -4.580489 5.4533696 -1.6102693 2.6279213 5.58459 -2.169917 3.8882859 -2.2687159 0.019030064 4.397831 -3.4687238 -2.4934216 8.477555 -1.8277965 -2.947931 1.9098196 4.4144554 2.1849773 -3.0156744 -4.454006 2.0792263 -5.3841496 0.13976341 4.078832 -3.0709012 -2.556433 7.509141 1.7091628 4.7683525 -3.8316655 -1.0951766 1.0109208 4.4996557 2.374035 -4.9413276 2.5834641 -4.658248 8.716441 -3.602035 0.8015078 0.38127214 -0.98739606 1.4554445 -2.1688735 3.5201712 -0.29216883 2.6890202 -1.3095295 -3.5689836 1.8184149 -6.486091 -4.342544 -0.20804608 6.0304403 3.6035101 -2.0109742 -7.625949 -3.0889301 5.1142316 -5.1838946 0.52894676 0.055350184 -0.95752287 7.7138553 -3.854269 0.6135338 -0.029908769 4.336585 3.0554037 2.3111486 1.9143133 -2.817711 -0.65594196 6.9096627 -10.767546 8.803895 1.6812705 -3.7708182 7.167712 1.9483105 2.627575 -7.695516 5.3082223 9.357619 3.0637813 2.5750086 2.181185 5.4772367 7.56634 -2.3673072 -0.896557 -1.4347125 2.2447755 2.43313 -4.098456 -3.9451141 4.381729 -4.9171653 -0.52508396 -1.144931 -0.61152995 -5.8618574 2.5891187 0.49925524 -0.7573497 4.764843 3.1411817 5.804358 -4.531518 -4.628966 1.4093994 -3.472213 -2.3970242 -2.0357578 -0.7407241 8.076376 3.636715 -7.507252 -1.7725095 2.7397864 5.8261423 1.0028924 1.4669803 -2.412529 -2.6790538 0.13400194 4.79594 -0.9096667 0.9557524 -3.0073454 2.4413784 -5.8522644 -1.1635057 3.763005 -2.2414627 -5.1454706 2.992557 1.1526989 0.89503366 4.626043 2.2161896 2.6236122 -1.0614316 3.1584427 -0.70090955 5.680612 -1.1011379 0.9686647 2.6170034 2.0016055 -0.7690471 3.261917 7.551641 2.483603 3.0681596 2.3463268 -0.06082338 1.6405802 3.9262447 0.44731647 -0.94750166 -2.2334816 -5.0177636 0.36592457 1.3506211 0.13179862 -0.123055845 -1.3633487 -0.9904049 2.9189148 -4.9815216 -1.0140574 0.46777314 -1.2152714 -5.14091 -2.100792 1.1785109 1.49995 1.6185027 0.6049155 1.4671052 3.7572398 -2.971565 0.4774218 1.5448599 2.283782 -0.20957717 -4.010625 -6.6953187 -2.741578 -0.39418048 -4.3721504 1.0262184 -2.3035002 -1.9419755 0.68068767 1.5608348 -2.3949661 -6.2586765 1.9969598 1.0545312 -1.5470278 2.2270997 1.1864245 4.989716 3.394128 -3.4779704 0.72089845 1.0818405 -6.744279 1.1322391 -4.6188173 -0.24809891 -3.4761195 -3.6181045 0.4815998 -1.4733695 2.4912336 -0.30865538 1.4530025 -2.5588892 -2.3160992 3.954202 5.380355 -1.5357668 -0.37821317 0.48653236 -1.5648384 -0.94159865 -7.3917427 -1.978237 -1.7292125 4.7146916 1.6134455 -4.8374834 -6.118602 -0.13827899 5.427958 2.471414 0.95509124 -2.428729 10.148035 0.28475404 -2.580957 -8.78047 1.2164607 -3.2272553 -0.8197378 5.2257357	Flavalin C is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava. It has a role as a coral metabolite. It is a cyclic ether, an organic heterotricyclic compound, a cyclic ketone and a sesquiterpenoid.
4449	1.8522761 10.751929 -4.146282 -6.7100673 2.7343833 -3.432484 -16.23167 7.283548 -8.005703 2.8863978 8.951998 -11.077367 -2.581732 13.018137 -0.0258995 -4.1857285 6.7827854 4.4296174 -11.6929655 6.3992953 -7.524147 3.5707357 -7.184508 -12.125121 -0.80433154 -0.43461132 -0.72375816 11.857467 -7.1393886 -6.931908 -0.8934481 -0.43487787 1.531034 7.3208876 0.11375944 4.5504985 6.3371506 5.7847414 -2.926724 -3.3364978 -6.6257954 -2.8427238 4.760385 -3.2323434 -7.2731266 -1.0267403 9.718856 -9.356207 0.63698655 0.0756828 9.167513 1.7879674 4.859956 1.2542937 -6.5511103 -1.3926183 -4.472825 -8.028193 -8.690439 -2.4746115 2.7290773 -2.9703503 -1.4911506 8.091438 0.659353 2.2499452 -2.734572 -2.834501 -0.7646725 6.633135 1.6708066 0.23775963 -1.9888709 1.3332772 -2.994655 -0.8125082 0.73450506 12.224515 10.761025 10.930562 -0.95597166 -7.001586 2.8069806 4.290579 -1.8722005 -4.557918 5.0435047 1.2520596 17.667053 -6.8762293 -3.4125085 -6.4728317 0.6341998 -0.8635799 -3.4184606 5.952851 -5.4961853 -1.214211 -6.1078305 6.838368 -2.9179993 -4.146687 -9.55782 -2.0513558 0.123028934 4.859889 3.4026482 -4.3899064 -1.2707449 8.100263 -2.2641137 -4.6318517 -7.770496 -3.6893692 11.476906 -6.022953 0.8721678 4.2251835 2.6308763 9.083213 2.1617453 -3.1226647 -9.474984 2.4473603 8.681476 -10.922469 10.891713 9.953825 4.58319 5.5188246 10.508739 -4.243119 -14.773407 8.397015 12.711892 4.16916 0.5678797 -1.7728261 3.811017 6.102288 -3.8807461 0.832652 3.3309183 5.0783377 12.727963 -8.5757475 -6.756441 9.888538 -8.255932 2.613691 12.285185 -5.8044167 -9.933521 0.535077 -4.3342295 0.030252293 4.559732 3.983852 6.0360346 -6.8163066 -4.2990055 -2.9254324 -15.59821 -4.6537075 5.5898414 -9.3375025 17.337963 7.049386 -4.304011 -1.4617758 -0.17976427 -3.248232 10.246283 -3.9142625 4.873447 -4.3149376 4.558342 0.84727645 -11.64605 -1.2948086 10.587218 2.1320531 -5.769982 -1.1884016 7.3096037 1.2309892 -5.314051 7.3566003 -3.2783132 3.3138752 12.823822 -1.8419724 -0.24223538 -2.7192829 -7.4506173 -2.2683773 -2.0889735 -1.76826 0.74029154 1.9731913 5.1748166 -11.325421 0.017850488 1.8145638 2.2646067 3.7853184 1.8856313 -4.7303963 5.6114283 4.8005815 -1.1648948 6.317502 6.1475058 3.7811146 8.261082 0.6490151 -1.9603759 -0.15438908 -5.5518546 -0.84535617 7.230324 -13.89381 -9.863796 -7.7082458 -13.22207 -1.2599773 5.347969 -8.230556 1.4507792 -2.6307764 0.25167564 6.4799094 3.4679182 -2.837401 -1.5112933 1.9505672 0.8652959 2.695692 1.6754977 0.31161025 1.7995563 -12.338412 -7.9807925 -0.501862 -2.7925894 -3.093129 8.122872 1.8339078 -8.497032 5.0238333 8.767456 7.8635826 12.049861 -2.7826517 -9.039146 -0.5084392 5.7511377 -8.144821 -1.2266027 -12.134787 -0.1285983 -2.337524 -9.017911 5.491157 -5.6830454 -1.9249289 -6.1666 -0.4134849 2.8853886 6.851762 1.264118 -4.4575114 1.3436705 8.664224 16.395706 -6.2243657 -1.7085695 1.3997 -5.449565 -3.318357 -11.596832 -8.418071 -8.94361 3.9646337 5.6343164 -0.67898387 6.091956 -3.487844 3.7749493 -1.0806108 1.1231723 2.476695 12.185853 -5.8660045 6.7611885 -7.2351685 2.193191 3.1206841 -0.5395341 5.116903	Nefazodone is a N-arylpiperazine, a N-alkylpiperazine, a member of triazoles, a member of monochlorobenzenes and an aromatic ether. It has a role as an antidepressant, a serotonergic antagonist, a serotonin uptake inhibitor, an alpha-adrenergic antagonist and an analgesic.
44591583	-1.0865939 4.932092 -2.0342226 -1.5211844 0.93161047 -4.935629 -7.1371193 1.1821643 -1.6663141 0.97799927 4.160283 -4.652685 1.4709567 6.641781 2.0959265 -1.8086951 2.7049677 1.5122595 -9.186057 4.4888716 -2.3167312 -0.36676604 -2.5136547 -5.703421 -1.3143817 -0.6179714 -2.4747803 6.3372536 -1.846806 -3.569533 1.42357 0.079044856 3.8854027 3.493368 0.9090262 1.3528342 2.21433 3.115378 0.9823538 -2.9721222 -2.773855 1.8706951 1.3652668 -4.2699366 -0.83974624 -4.541678 6.783094 -4.3822527 -1.5010014 0.60751015 7.3546333 0.6566671 3.130424 3.0148213 -2.61085 0.06502113 -3.0600808 -3.4789424 -3.644841 -1.3561896 -1.3151193 -0.88017416 -2.428111 2.6044676 0.38631934 2.28886 0.21455026 -1.3767493 -1.7425365 4.3297324 0.60776603 2.0199475 -1.1320693 1.3490772 -3.9051344 -0.49279588 -3.7975006 5.3013244 6.371527 6.1726904 2.3651698 -3.0356917 0.28139123 2.4122434 -2.401422 -3.5297723 2.1328957 -2.4583676 8.558041 -1.4180961 -2.0904274 -8.268338 -2.1682918 -0.121377245 1.2619853 0.44857872 2.3296123 -1.4731326 -4.877485 2.1968272 0.74255264 -3.074104 -4.973113 -1.0754213 2.478423 3.179998 1.626829 -3.4026866 0.29841477 3.3777843 -2.020095 -2.0349073 -1.1810766 -2.6771777 6.1165066 -2.5675764 1.6154538 1.0176679 1.9704313 4.1958084 1.5088179 -2.7039504 -3.919656 -0.77404565 6.942277 -5.5816913 5.2029123 4.6151047 -0.42299423 1.9416153 2.8367307 -0.14996168 -5.795249 0.25203413 6.7734714 3.1351068 -1.0753064 -4.2200565 0.19260399 3.2606406 -1.3165584 1.4120226 3.3324811 2.3212729 7.173372 -5.2523456 -3.5132558 2.213452 -5.8587084 0.94975007 6.5426154 -5.082054 -7.215716 2.0943918 -0.9971323 0.99150044 2.558422 0.95463055 -0.96879435 -3.6092236 0.9740924 -1.0262488 -2.5041046 -0.59524643 4.544364 -3.580374 9.196302 3.616542 -1.3921326 -4.3807373 -1.5580277 -1.2343678 6.6545525 -4.128791 3.131698 -3.9151158 3.3492694 -2.607545 -6.001745 1.195626 3.6821406 1.0655806 -3.6623206 -3.2285876 3.0158386 1.0624229 -6.173411 1.7266321 -0.17668001 -0.084722474 7.756206 -2.6415975 -1.6602148 -1.4434009 -4.395706 -2.6658585 2.611391 -0.05767504 1.4276772 -0.81481695 2.5557287 -7.0286975 2.015612 1.2099677 2.0034895 0.40812474 -1.425862 -1.6323915 5.12258 1.95838 -2.571727 7.3485184 1.7885499 1.2374457 5.6628146 3.361896 -2.4105778 5.4804916 0.33826923 -1.4547852 4.7749357 -9.352328 -5.445092 -4.051742 -4.288031 0.16158521 5.3126836 -3.6393683 2.6226292 -1.1414821 1.2357949 9.097967 2.2625186 -1.6275651 -2.3866715 0.7952116 -3.548642 1.9999933 0.08805053 -0.6017734 1.4651611 -7.177952 -2.929863 0.9907346 -1.6366732 -2.8841097 4.2196784 -0.6369257 -5.5867696 1.8471942 -0.08696716 5.3132806 7.807545 1.0453615 -4.178968 0.5453621 2.9109335 -5.442244 1.6580942 -5.7361 -3.193389 -1.5576091 -4.3095427 1.4574178 -5.478025 -2.9842768 -0.70175207 1.9385617 1.5831448 2.394035 2.9965515 -1.9514631 0.3008677 9.502536 11.684581 -4.419689 3.2781103 7.0853434 -0.50175416 -1.0764855 -7.8085804 -9.397767 -7.911617 6.1731853 3.2268825 -2.683769 1.3213558 -1.9327853 3.6302056 0.44408244 2.1052957 2.556663 8.414434 -1.8710828 2.5719597 -5.4076986 0.39213058 1.565863 2.6426208 4.6983457	Crisaborole is a member of the class of benzoxaboroles that is 5-hydroxy-1,3-dihydro-2,1-benzoxaborole in which the phenolic hydrogen has been replaced by a 4-cyanophenyl group. A phosphodiesterase 4 inhibitor that is used for treatment of mild to moderate atopic dermatitis in children and adults. It has a role as a phosphodiesterase IV inhibitor, an antipsoriatic and a non-steroidal anti-inflammatory drug. It is a benzoxaborole, an aromatic ether and a nitrile.
5470005	3.3463244 9.75473 0.32804963 -9.763321 0.030184329 -8.439167 -8.3432665 9.122182 -5.1526093 7.0454087 6.263268 -15.012485 -0.48984876 5.396131 -1.3987721 -6.3852596 1.2472796 6.074183 -19.093214 3.0056548 -10.262307 -10.234908 -6.4434886 -17.418095 -7.4665737 12.75496 1.9775841 17.110888 -7.6149874 -10.402539 4.0706506 -7.691603 -1.8983558 10.244144 15.182889 8.029265 -5.8203135 17.543852 -7.3542504 6.8537517 -4.9844785 -10.071587 2.1863692 -3.6477993 -12.85858 -2.0034418 -2.1417978 3.721596 -1.5697172 12.9163265 10.855392 3.9178612 9.989661 6.8352814 6.2622766 -6.649826 2.4911387 0.464325 0.34292716 -4.2367554 -0.72190493 -17.09275 1.7976079 19.30336 7.225857 0.42590663 2.7583888 1.4532564 4.0225735 -4.6413107 0.4402666 -0.6643902 -7.531613 6.9026337 -2.0804899 -0.86208916 -3.4782197 14.299753 5.4536476 6.096425 -12.27464 -2.6603103 4.8766847 10.970327 5.182878 -6.242373 8.758966 1.8336579 22.184822 -10.310987 2.713151 5.210161 7.051362 -3.6452918 0.21560037 1.918743 -0.043218426 1.4652154 3.9900944 8.403889 7.759454 2.6571167 -12.1701355 -2.9192367 -4.9943795 7.7657046 -1.2009307 3.130016 2.9476192 11.598902 -8.46132 4.741385 -10.481133 -3.2200336 6.5741696 -4.3407288 -4.4080553 4.787864 11.859972 16.37907 15.730249 7.2571783 -11.472873 -0.9730148 7.2462287 -23.339 14.482013 17.47254 -4.4613056 10.539267 17.664957 -6.528868 -9.839982 6.778894 16.895279 -3.9650726 6.0221243 5.5429316 20.794893 2.8362145 -10.398785 0.21705183 1.6377424 9.588365 14.939755 -21.340153 -7.0356183 15.290827 -13.679998 1.5290481 3.2681763 -1.8109257 -16.31906 6.253621 -5.0941877 3.0286078 11.620164 15.080655 19.34957 -3.8324184 -15.274155 4.8514595 -8.237602 -12.488723 9.661563 1.7140838 13.144279 10.962672 -6.27318 8.006367 3.0283532 13.811231 0.8839513 -0.6320203 -6.5363 -1.015738 17.653082 10.802905 -15.468883 -15.640502 -0.13451524 2.4963458 -11.239932 0.9570667 11.235217 4.2058434 -2.0575488 0.58126384 11.367164 12.968126 4.387687 18.463282 -4.175185 -1.3339181 1.1297339 3.994155 1.9229665 7.52187 7.444272 3.4865363 -5.6974125 -1.6297776 5.564017 7.662754 5.0596237 -8.183171 -0.95596474 -3.1327279 2.7099354 1.0371499 -1.0617085 -0.3817348 5.9738646 -13.374919 -1.3657727 0.39680958 -6.9032264 -3.4843152 9.647645 -7.570778 -3.0561342 2.7827084 -6.759785 7.9186835 -24.533768 -0.44354343 -9.446332 0.101275615 -8.345548 10.92666 0.12828995 2.2439785 -1.2537882 -6.0756307 4.0058494 -2.404563 16.343584 0.9837394 -7.251739 -4.6363997 -5.314102 -8.105458 -0.016413122 -3.2125719 8.203719 5.1468935 2.2354662 -3.611643 -7.205912 7.3810782 12.51876 2.7442522 -1.2357136 9.636469 1.9453696 -2.7136316 12.44259 -12.829204 -10.612008 -4.251265 0.5474423 -7.1355824 -3.2912855 -4.1253333 3.6008427 0.90566504 3.9257367 -8.496194 13.013155 -2.9881368 -4.6992345 -6.0919304 -3.3073905 1.9435067 7.5706472 14.944674 -3.9980507 -4.98304 9.278726 -5.5659537 -11.683943 -1.4150285 -2.570068 1.5497012 15.60794 1.2309248 -6.206392 -2.1130586 15.232017 9.440611 7.5756116 1.6448541 15.812405 -4.7755036 3.2313595 -15.8484955 7.72971 -3.2907794 3.0172484 10.758307	Gigantrionenin is a member of the class of oxolanes that is tetrahydrofuran substituted by a 7-[5-methyl-2-oxo-2,5-dihydrofuran-3-yl]heptyl at position 2 and a 1,4,5-trihydroxyhenicos-8-en-1-yl group at position 5. Isolated from Goniothalamus giganteus, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a butenolide, a member of oxolanes, a polyketide, a secondary alcohol and a triol.
6450029	3.7141395 6.8321915 0.7054964 -5.8488336 -1.1939664 -7.2926183 -3.8911219 2.4451094 -7.945161 5.854888 9.520425 -7.6382766 3.3776956 2.8790178 1.8588223 -4.4676065 3.544363 4.5268965 -11.324999 3.9292157 -3.489609 -3.386906 -0.96722084 -9.187601 -4.8560915 5.843755 3.4329822 11.214249 -5.3371696 -5.819146 -1.3730606 -4.326441 -2.584411 5.663497 10.575509 6.9725266 -1.5277039 8.131377 -0.18932268 5.712589 -0.10089098 -6.3452644 -0.6240175 -0.9465922 -8.206873 1.8163966 -1.2608712 1.5089982 -2.3027978 3.4631948 6.487961 4.6255975 4.6748147 5.3579054 2.35213 -4.0419507 -1.5667629 0.77812815 1.421695 -4.2725844 0.17903742 -8.431904 -0.49544674 9.820301 2.7570932 -0.38158154 1.7844186 0.62221915 4.636552 -7.5958033 4.6944947 -0.5340647 -4.931293 2.580346 -1.0858283 1.0214192 -4.8299756 6.9105153 2.0646462 3.358033 -4.1128545 -0.8724855 0.99076325 9.075895 2.2849095 -1.4113405 -1.9268336 0.26469478 9.123142 -5.4269323 2.8325384 3.537492 6.5393934 -1.4186167 -1.2533243 0.3100595 -0.69529444 0.007942801 0.99240535 3.4091122 4.0622444 1.2481596 -5.468744 -1.8291355 -6.092559 5.766317 -2.0883293 1.090895 3.623682 7.622769 -5.552869 1.0456076 -9.754748 -4.138235 -0.71448684 0.9768862 -5.1168957 5.677625 4.855032 8.665674 11.478109 1.0016992 0.08895792 0.9290276 6.8975587 -15.651717 8.328522 10.58453 -3.8097014 6.942072 8.59807 -5.703698 -3.921658 2.3850603 6.8404613 -4.6222878 2.6857092 1.8108517 11.947775 2.3583102 -4.020801 0.7067944 3.663849 5.3043585 8.852923 -13.04544 -4.616121 7.7763996 -6.0161295 -0.6385063 -0.08662817 -1.8617595 -8.405991 2.7478034 -1.6949135 1.3452277 1.135889 9.076788 12.935842 -1.4058248 -9.731128 5.5000696 -1.5843661 -5.2254853 7.0774207 0.47851944 4.41484 9.200353 -3.4669764 4.626193 0.5300977 8.461614 -1.3546631 3.0847843 -2.1262505 1.8087704 12.981403 4.199407 -7.1906166 -6.3848705 2.3474352 1.5906556 -6.7405467 -0.40206614 6.4519844 3.7449634 -5.291562 -1.2478685 4.1504292 6.864285 3.910705 10.46035 1.1027603 -2.9606416 1.8126009 5.385833 6.191587 3.8336515 6.208082 1.3458558 -1.3960075 1.5483797 2.2707264 1.1169754 3.3962078 -5.1991982 1.1708109 -4.31949 3.2079825 -1.8924484 -2.2243285 2.2879224 5.482124 -8.524558 3.566301 -2.7437348 -1.5742973 -5.427397 6.230325 -3.344957 -2.6954002 7.46743 -4.671571 4.272211 -14.074641 2.9435227 -7.0596504 1.0884615 -4.6452327 5.995384 4.0403237 1.964967 -1.3879172 -4.9313703 2.7162943 -0.79007655 8.124959 -2.8737006 -7.0431347 -5.9781494 -2.6089814 -1.8779289 1.2074318 -3.1466413 0.39283252 4.0738797 -1.4429231 -1.4641712 -4.1080127 7.4792786 7.600586 1.9066652 -1.6119976 1.892171 2.9211671 -4.257106 8.255611 -1.7307864 -8.045815 -4.378171 3.7478774 -5.9891496 -2.689683 -3.1694765 2.850609 2.1200883 7.047452 -3.6150444 7.2851706 -3.021876 -5.3285704 -2.1407177 1.3976719 2.6134837 -0.2330512 10.521579 -1.3046942 1.3287816 5.5240846 -4.667154 -6.903456 4.677129 -2.7111537 1.0576488 7.2012997 5.10957 0.5307211 -1.9948255 7.338508 5.301429 5.783516 1.6950293 4.6918607 -1.277019 1.6792367 -2.8824732 1.9243191 1.2302175 4.157191 2.9609005	(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has S-configuration at the chiral centre. It is a conjugate acid of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate. It is an enantiomer of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid.
91828249	-9.0222435 26.082237 12.227845 -4.0462055 -2.049398 -65.476036 6.9404945 -1.8219163 37.483093 13.81963 0.6885034 -16.303175 -30.468142 19.735855 15.450403 -6.3936396 18.457464 -27.19448 -78.65022 38.195023 -19.959793 -53.783875 -37.363266 -17.253366 -28.815372 9.236449 10.722641 22.085402 5.241697 -22.504034 9.009458 -9.892309 8.035751 30.397137 54.949127 2.4848921 -16.734163 34.8779 5.277296 1.1481541 -36.862648 16.088581 -3.0124044 1.8170779 -11.664099 -0.4701124 -3.449751 23.251772 -7.3129816 67.47458 26.434835 -9.575096 32.638714 7.0178795 49.16798 3.1610904 -10.525821 35.728485 -12.020311 -7.3115754 17.549276 -25.532911 5.068654 23.40446 -21.966846 -1.1081697 18.272276 13.068527 -1.3117007 -24.466892 2.6124523 15.484099 -37.038692 13.485176 0.40529072 -19.562126 -54.817844 36.781525 -0.69652593 10.572797 -33.94379 -25.244728 -16.61406 11.236398 19.854809 -11.233614 28.86973 9.426544 28.674137 -9.8872595 -4.2230577 -2.0459447 -1.1520637 13.896815 -6.566279 -9.563162 28.860285 7.982097 -2.121077 -13.457542 33.319847 -4.4695997 -45.82912 -4.9394617 29.362038 11.598977 -7.4432373 4.843109 4.4352975 19.138115 -24.461443 17.48987 9.824492 -5.694045 48.885056 -30.965513 -14.778539 18.959934 34.678284 25.90042 28.05529 11.729233 -37.897923 -12.6414995 23.662987 -62.807247 52.76746 30.305748 -40.583076 27.326656 0.07225859 16.69406 -45.601852 53.867752 71.500854 12.0476885 14.718938 -10.524565 55.788803 44.43806 -25.422403 -1.964805 10.072877 16.013159 71.08467 -29.85899 -25.22227 53.373463 -39.14064 6.2964654 24.796753 15.808095 -34.597393 13.891139 3.2882333 18.841156 60.99977 34.1852 64.14626 -15.867235 -60.51875 1.3834559 -29.741135 -2.1889977 17.169373 -9.422509 91.07543 24.696087 -37.567867 0.6958101 26.002148 36.792324 28.455172 -8.238857 -11.780087 3.0455742 48.14977 45.302555 -12.07802 -7.5706267 -34.246685 4.8661895 -34.944305 4.393544 5.5153613 -9.427123 7.449686 -23.728598 13.331772 -2.0875301 24.309517 19.205769 10.411857 18.80025 5.329932 24.047302 9.979822 4.4451056 8.509195 6.461658 1.0638357 -2.7337117 18.921082 43.626133 18.366455 -3.741989 -4.977859 0.102828324 -0.321348 25.572542 10.554078 -8.801394 -24.37747 -11.423295 -14.250969 27.743858 -9.148688 -1.1805842 18.13544 -17.79163 -5.626458 -0.6715512 -4.2381306 33.00924 -18.299503 -29.885265 -31.852705 14.007381 11.641296 18.531614 1.391428 9.3437805 7.6241283 3.0741925 -4.72752 2.8917272 34.253796 -1.235853 -47.308884 -24.330673 -8.527819 -3.4652083 -2.902634 -8.221149 28.91777 5.613489 3.541214 -22.695162 -10.420313 -6.642199 14.497276 11.6746645 -20.04005 20.95859 19.554785 26.603539 2.1541839 -46.301083 -19.950907 12.81146 -23.127283 -21.205595 7.8921 -3.9283674 6.9218745 -12.618169 23.745821 17.469852 34.193497 -9.780523 4.390148 2.8899288 1.7548337 3.6692722 50.20584 46.059464 -7.2401295 -22.450254 22.436243 21.080801 -0.2162224 -7.32433 8.445901 2.6251578 32.562717 -28.794954 -20.407423 -11.778765 39.83946 9.882502 19.40231 -24.310568 60.054966 -8.382316 11.85012 -52.56056 -10.045915 -13.782093 28.342192 15.129062	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp is a branched amino octasaccharide comprising a linear pentasaccharide chain of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucose residues linked sequentially (2->6), (1->4), (1->6) and (1->4), to the galactose residue nearer to the reducing end is also linked (1->3) a linear alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl trisaccharide unit. It is an amino octasaccharide and a glucosamine oligosaccharide.
3016117	1.9804479 3.6145642 1.9468668 -7.1277885 2.1903546 -4.424557 -2.1228142 5.434655 -5.2377853 3.0414069 4.8622 -8.961727 -0.33966675 -3.1243331 -2.0284927 -3.2422447 -2.5290086 4.475499 -8.599834 -0.4944697 -5.765333 -3.734043 0.11342183 -12.626088 -1.9246435 7.256047 0.56144625 6.8708053 -5.1696234 -4.461755 1.7903445 -4.7901793 -1.5895535 5.244161 6.330869 5.8402543 -5.510143 13.40942 -2.9158826 6.377996 -2.5628195 -8.964911 -0.78648436 -1.786354 -8.849374 -0.24619593 -3.0105286 3.8686163 -0.21535413 7.6601424 5.9012227 3.7375453 5.195925 4.6101146 4.0903673 -7.0978146 2.5170395 -0.5686002 0.7517912 -3.2775009 -1.9820423 -11.066141 2.3163054 12.112755 6.641515 0.15051416 -0.75205773 -1.7612252 1.8571215 -1.5354257 -0.9171635 -2.0499544 -3.5729487 6.003352 -2.215409 0.6697443 0.062565774 5.9511075 1.1029109 0.9526211 -7.083559 -1.4800848 1.1255605 6.2893066 2.4224215 -0.8719984 4.81032 3.165125 12.316293 -4.917362 2.625959 5.9117956 4.475395 -1.9394997 1.6263229 -0.47197822 0.3743019 0.28191164 4.8010464 7.5489097 5.5359864 4.8789854 -5.073029 -1.0688428 -7.4286766 5.2029214 1.0222827 3.8702269 3.2930686 8.23507 -4.5680385 5.3688173 -7.011617 -2.0399337 2.2143068 -1.9155526 -1.9509841 4.1360717 5.9122 8.892314 10.605063 4.8359985 -7.955166 -0.56922674 2.7139175 -12.282443 5.835756 9.873961 0.51538056 4.891898 10.678909 -6.2469068 -3.905439 4.0998487 6.531074 -2.8196685 4.324256 3.0967567 12.946742 -1.5559558 -7.8372397 1.1790035 0.6542758 4.8430123 10.914631 -13.883575 -4.9285545 10.304569 -7.4970093 2.149226 3.3260999 -0.1778103 -6.4990926 3.3520067 -5.283386 3.5809355 6.127215 10.0926075 13.4433 -0.07522343 -8.250427 1.5454103 -5.513826 -7.045883 7.4646673 1.831331 6.3689046 7.8142343 -3.8332293 7.35187 3.7792168 8.757095 -1.2581174 0.01676263 -2.98735 -0.49530923 12.951218 5.56047 -12.223364 -13.226298 0.45154464 1.1836045 -4.8630605 1.5762959 6.958576 4.2450266 -1.283861 0.67196435 5.794512 8.730674 2.0239086 11.924162 -4.062112 0.10148036 -0.56654835 1.9023598 0.51319426 6.4649 4.8928037 1.6211478 -5.494737 -0.993516 3.4380965 3.5634294 2.4371562 -8.183148 0.054349057 -0.26107138 -0.19898099 0.9905791 -3.3752787 -0.78365827 4.667541 -8.488453 -0.90393955 -0.7670987 -7.0459433 -1.2032626 8.120606 -4.8383794 -3.447937 5.0640535 -3.6525402 4.967904 -17.43791 1.4503725 -5.0700946 0.81689256 -6.1852107 7.490758 -0.2759388 1.9181821 -4.9644747 -4.1438646 1.0324367 -0.3319529 10.401019 1.0354909 -4.6195397 1.0756423 -1.1530546 -3.7511966 3.8356936 -2.6048284 4.942567 4.186487 1.808501 -2.9273956 -3.9609544 7.05973 5.6229854 -0.5943968 -1.1554778 2.6277342 1.2860271 -3.6982834 5.4388695 -7.5303464 -6.836805 -3.1305828 0.85061055 -5.3622293 0.06574345 -3.9479156 5.556608 -0.09223916 1.0570924 -6.906721 7.6753626 -3.004182 -4.2262616 -4.052089 -0.3624905 1.5418136 1.6730343 10.853762 -4.088581 -4.66679 7.2425127 -4.0390353 -5.131289 -1.4362259 -2.674593 -2.4170027 8.866015 2.969306 1.1167606 0.05241555 6.288012 5.2373524 7.084168 2.1768804 6.3700004 -0.79573256 2.8700001 -8.793138 4.964839 -0.6841663 4.211673 5.4815226	1,2-icosanediol is a glycol that is icosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of an icosane.
91850842	-16.212297 37.1161 21.924976 -4.4165134 4.1640954 -105.9338 13.05828 -1.4052846 63.910698 24.480997 -0.6776537 -25.820518 -50.282738 30.593622 28.186785 -17.69458 28.064451 -48.271122 -125.71429 61.24324 -31.0578 -80.40174 -61.47781 -27.691414 -47.22753 10.899219 16.13499 33.8457 7.598353 -33.036766 13.485159 -11.445965 16.138546 47.421738 89.24844 1.0223632 -28.092325 56.51278 14.222364 0.939271 -57.4464 23.661095 -10.439629 6.024742 -16.83955 -0.37264 -5.6082435 39.773975 -6.413468 113.31569 39.860046 -17.560907 55.12469 11.400217 83.517815 -0.7276224 -20.438637 53.470608 -21.05965 -13.573511 24.551823 -39.01353 6.2866726 29.419361 -34.526592 0.7517476 25.786745 20.141872 -2.4745634 -39.33469 3.846377 25.032269 -57.763943 23.318615 -1.5591425 -35.84466 -94.16805 59.595867 -4.109419 13.37417 -52.96083 -38.98696 -30.391264 16.269533 32.10018 -13.718727 48.262695 15.8719845 44.92454 -18.013544 -7.2630305 0.63746595 -1.7761314 21.741688 -11.545701 -27.435085 47.24656 14.751695 0.015325755 -19.651178 53.370354 -3.8509772 -74.81907 -3.692493 46.28357 21.67702 -8.386906 5.0653696 9.562838 30.183975 -40.15231 33.8353 18.871494 -9.945479 78.66219 -51.061314 -23.64673 29.496109 55.138264 44.662987 50.313034 19.41008 -61.343376 -19.36324 38.734325 -106.24058 89.5602 43.992157 -65.194176 44.52685 1.1156242 23.92226 -69.30597 92.70788 113.171104 24.236881 26.425941 -19.040195 86.623314 74.186264 -45.01296 -2.0277376 19.408857 26.086554 120.217186 -45.307854 -40.4567 89.81826 -68.44998 11.783178 46.10205 23.499296 -51.909897 22.415966 1.2639173 30.535944 99.13417 56.542747 108.726265 -22.427835 -101.681244 3.3809333 -49.776073 -3.27197 33.272568 -15.147206 149.75368 42.666313 -62.07576 0.48307204 42.764164 59.84276 46.0701 -12.959964 -17.999132 0.9232136 74.16074 71.27186 -18.143112 -13.86157 -56.692825 13.448806 -52.191936 2.7074618 6.5099177 -18.621103 14.570015 -43.236942 20.205576 -4.241446 36.188786 28.31059 13.8796 36.409126 4.242717 39.37782 10.037874 5.1285143 12.131422 14.159747 2.986837 -10.078207 29.44588 74.15358 28.382227 -6.3122163 -11.418805 3.7261548 -3.7971988 43.646866 10.0459 -15.920268 -40.23882 -22.26242 -27.438288 46.44968 -13.725694 -0.46249574 27.152946 -30.960327 -12.195687 -1.2528756 -5.766575 51.763126 -23.45151 -50.247845 -52.57114 19.731405 22.859829 30.217394 -1.625747 14.001831 13.021761 5.5994797 -11.014323 9.521529 57.69842 -5.5289454 -76.67223 -33.61572 -14.4932 -4.8473024 0.16517675 -16.713392 44.358627 12.61912 9.20938 -38.97895 -15.4381 -9.702806 18.908007 18.075958 -33.40356 29.193548 33.028625 44.16941 0.72722006 -79.324684 -34.08592 19.068213 -36.409126 -37.39227 14.046328 -9.180311 12.000314 -23.533136 37.149834 33.377563 56.493263 -14.396539 6.190337 3.338757 8.904664 6.5406265 82.89508 74.77672 -10.258508 -37.132656 41.08892 36.299328 1.1289573 -14.068955 13.376214 2.6457338 54.250362 -49.301777 -30.665504 -19.709309 65.79916 17.138548 31.176577 -33.09956 93.68745 -8.903961 25.725536 -82.31675 -15.424738 -19.630373 46.553387 21.396946	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a tridecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
3780334	0.4457044 -0.1839575 -0.0215668 -0.81325364 -1.7042338 -0.7482316 0.13144004 -0.29594442 -1.4850253 1.7222968 0.55135447 -0.8951597 0.57373303 1.1418369 -1.1193037 -3.0442078 1.0749366 0.3727726 -3.044167 1.7960759 -1.8183775 -1.6053246 -1.4059696 -1.448662 -2.2512774 1.2081783 -0.79243463 1.3700712 -0.48526812 -3.5839922 -1.4465157 -1.423255 0.35743392 4.166132 2.0514371 -0.16065457 0.5119365 4.171476 0.111317664 2.305203 -1.0407164 -0.46307716 0.4151604 -0.72086227 -3.3451273 0.494061 0.70373106 -0.9836607 -1.1128011 -0.81521297 3.118242 -0.47326437 2.0269225 1.9814197 1.6960711 1.2179394 1.1710377 -1.1673427 -1.0367417 -1.6525924 1.5311227 -2.370367 1.0728977 3.703232 -0.06427626 0.21672776 1.0942365 -0.060690694 1.6982033 -1.4979177 -0.14316389 1.5461975 -4.164665 -0.5786848 -1.7861776 -0.6514688 -0.5447042 -0.23706198 0.5003299 -0.023666471 -0.0081165135 -1.5586779 -0.90646 2.152253 0.4862203 -0.22955492 1.2441177 2.032294 1.5546131 0.16035172 -2.129481 0.64374614 -0.19994605 -0.21994711 -1.9888495 1.1141557 2.0184069 0.07022988 1.3941306 0.5485967 2.2067683 -0.61825866 0.039821655 -0.9230523 -3.1113749 1.4736266 1.4598316 -1.0677272 0.66543716 4.4622793 -2.1529408 1.5673591 -3.7358932 -1.3395796 0.024237633 1.1207424 0.6382033 -0.14874241 -0.039422363 1.3495207 3.069727 -1.7106099 -0.688004 0.33478123 0.24001431 -4.2370334 3.2977712 2.7259474 1.0946392 3.0271246 2.488279 -2.8880928 -2.0315495 0.7188361 1.3918687 0.08361096 1.001179 0.0038857013 3.4950275 -1.1593044 -0.8856649 2.0728884 1.0451304 1.0564593 2.7644854 -3.5622232 -1.2592236 2.7039096 -1.8167021 0.26857534 -0.9535994 -1.3523902 -2.2394214 0.95075434 -1.5831916 -0.37803486 0.47527328 2.6084867 3.146713 -0.23205954 -2.079864 0.66119933 -1.2677833 -1.0223486 0.83863723 -1.8141114 2.2365477 2.8766398 -1.6538409 1.2808213 2.0005498 2.4643567 0.9194319 1.5010945 1.0249949 -1.9480928 4.1697655 1.385117 -1.3929108 -2.4416015 1.9559705 0.3594584 0.09006073 0.36988926 1.7005728 0.55705386 -3.8247645 2.5267084 1.1940235 1.9191794 4.6208577 2.6641688 -1.1088028 -1.9887536 0.05684164 -0.50214016 0.8131885 1.362669 0.90878165 -0.17263311 -2.10323 1.0987988 0.8859121 1.8743525 -0.85681087 -1.6250463 0.60739833 0.54639095 1.8266094 1.3892369 -1.1192242 1.1319335 1.3717942 -0.07705042 2.8372514 0.73850197 -2.6345901 1.0366185 0.3925388 1.1131492 0.017913751 -0.7683311 -1.5093195 -0.24478254 -4.44328 -0.9761348 0.86010337 0.25403658 -0.83702654 0.024290279 1.4846487 2.5987835 -1.9443622 -2.3889277 2.108399 2.3252153 1.4067626 -0.28123504 -1.1472468 -0.19189563 3.05303 0.4448979 -0.7251718 0.026720477 -0.49326146 -1.9273757 1.303321 0.28865236 -2.9096797 -0.1688532 1.5184689 1.0309432 1.4967629 1.6030186 -0.37794322 0.82033 2.3946967 -0.62020063 -0.41939098 -3.2048268 0.9747671 -1.0172616 -1.2182258 -0.15530816 1.087698 0.090305746 0.1286548 -0.19441585 1.7078202 -1.1437443 -1.7230685 0.5154469 4.5637426 1.871253 1.6455101 -0.99063325 0.34071276 1.3326461 -1.854254 -1.5093012 -1.5150739 0.41200334 -2.1229947 -0.15244117 1.725739 1.3267187 1.0235806 -0.8898312 -0.3340913 0.30475295 5.1326237 0.41667077 2.400302 -1.74876 0.08080721 -3.1415284 -1.2038792 3.0985534 2.8341885 0.09254667	3-(trimethylsilyl)propionate is a monocarboxylic acid anion that is the conjugate base of 3-(trimethylsilyl)propionic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-(trimethylsilyl)propionic acid.
86289864	0.44013306 3.2431366 0.8495733 -4.89358 0.89076805 -4.5064063 -0.6298547 3.8250206 -3.1843228 2.488145 2.011073 -6.76209 -1.1670603 -1.6894203 -1.0082114 -2.5593715 -0.965498 2.1460915 -6.5132594 1.4147942 -4.4644904 -3.989484 -0.54090166 -8.96634 -1.8175701 4.3066516 1.2361188 5.4702168 -3.675764 -4.0310106 0.47368854 -3.1775756 -0.8074852 4.507873 4.5030127 4.5259376 -3.4156618 9.242329 -2.1013346 5.071895 -2.8914974 -4.195328 -0.37236243 -0.56165063 -6.9946494 0.54051405 -1.5281851 2.7846103 -0.27267024 5.934177 3.6885867 2.8175488 3.350424 3.2026575 2.7306988 -3.9903874 1.7459335 0.2652375 0.7386394 -2.8525646 -0.7654356 -7.433575 2.6659572 7.4955206 2.5299168 0.08646977 0.6038858 -0.7984013 1.2304977 -1.0238873 0.6764246 0.19870572 -3.0001209 4.085024 -2.0057702 -0.35773382 -0.77631164 4.2945085 0.9939863 1.318305 -5.0813594 -2.3229234 0.12132308 3.7962081 2.2438447 -1.7450231 2.2747045 2.7856348 7.867513 -2.6594079 0.6584681 3.359709 2.8317368 -0.28221485 0.71661943 -0.228095 -0.14878708 -0.66411275 1.6849303 3.898436 3.6049266 2.7977884 -4.3950562 -2.2199287 -4.368582 2.6808662 -0.75251347 2.9950614 1.7867038 5.414693 -3.6428823 2.604301 -5.2955265 -1.4015225 1.4718051 -2.0003247 -0.65740746 3.486477 2.8906808 6.4571466 6.3002186 3.2174575 -5.875851 -0.69829655 1.2010093 -7.1728745 5.0163994 7.209013 -1.564872 2.663593 7.10329 -3.529297 -3.466719 2.6960115 4.7974 -2.0186303 1.9290822 1.7555406 10.704307 -0.78088844 -5.5786405 0.48155057 0.22247054 4.136634 7.959923 -9.748866 -3.597093 6.7516093 -4.9458003 2.0096915 2.8602033 -0.89841396 -5.1958766 2.249845 -2.9006727 3.0235124 5.785057 6.991971 9.504029 -0.12704104 -7.0631366 1.0259755 -3.3769004 -4.9218354 4.1410127 -0.20660987 6.394615 4.9344893 -2.8779116 4.536754 2.1541975 5.6371694 0.77059996 0.1254062 -1.9095721 -0.276702 9.350329 4.6068096 -7.8348703 -8.950269 0.8727261 -0.67006755 -4.6599984 1.2816529 4.6676574 3.0830722 -1.8176644 0.6779148 4.098461 5.6187787 3.3809757 8.380951 -1.8933665 0.31912705 -0.9015067 2.2002184 1.6994888 4.1300416 3.2003555 0.36155167 -4.8589983 -0.7135853 2.6177037 3.7997162 1.5185367 -5.1574807 0.6696939 -0.09844618 1.123578 1.51283 -0.7246 0.223968 2.3830686 -5.540919 0.3459412 -1.2548889 -5.58226 -1.2005914 5.9684687 -3.2876828 -2.358109 4.088849 -2.8426178 4.399991 -11.696504 0.59929156 -3.5822768 2.6331217 -4.021276 4.6798263 0.15472552 1.5712723 -3.6802173 -2.6311748 0.81504095 -0.2975166 7.0748005 0.7225934 -3.7344992 0.12640171 -0.35547933 -2.1014268 1.4447608 -1.7788769 4.32553 1.5652988 0.52119815 -1.7948275 -3.5387647 3.4822593 5.4436173 0.19731848 -1.2063254 2.4224393 0.18503723 -2.396437 4.960373 -5.3007383 -4.255159 -1.8650966 0.6222693 -5.1123147 0.27677062 -2.3728418 3.0841887 0.58954704 2.1178017 -4.1339555 5.108185 -2.689587 -2.9307172 -1.5478142 0.7336973 1.9281715 2.9306896 7.0907364 -2.954924 -3.831139 3.0233338 -2.8688066 -4.349784 -0.40125096 -0.4303253 -1.907709 6.0875316 0.5363044 0.5399411 0.19673966 4.626191 2.6007588 5.139238 0.5035862 4.633568 -1.5662059 1.070176 -7.1445994 2.9108405 -0.41098103 4.261722 4.3830705	(3R)-3,13-dihydroxytridecanoic acid is a dihydroxy monocarboxylic acid that is 13-hydroxytridecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a long-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from a 13-hydroxytridecanoic acid.
449243	-0.049711414 6.8698244 0.07641512 -6.6504045 2.3638847 -7.9704623 -4.260208 6.7655187 -3.8610716 3.6713884 5.7715874 -6.071582 2.388326 -2.3021655 0.50594735 -4.875908 0.05509957 1.0535508 -7.571243 4.552854 -7.418487 -7.3398547 -2.4381576 -10.148527 -1.7105061 3.0459902 3.8985958 4.8773537 -4.8399744 -7.176751 -2.7893472 -4.6608887 2.6147304 5.208778 0.5409214 7.052748 0.9028537 8.390902 0.87772024 7.6049266 -4.5669703 -1.3422376 0.993505 -1.3460681 -6.87028 0.15990901 4.026038 -0.55068487 -4.2756963 3.8155394 7.455087 1.7484694 4.3032446 5.7752743 2.7673416 -2.9548573 1.9475042 -2.0539446 -3.0064673 -1.3227961 0.8387634 -1.7953346 2.7860172 1.668633 -0.5129508 2.735033 3.0399318 1.4460621 1.2735423 1.5503775 1.1855398 1.8050835 -3.2127695 3.3049345 -3.178604 -3.75796 -3.5593503 1.6807089 5.0940437 2.722828 -3.1566925 -8.3595085 -2.392267 2.1884515 3.1545162 -3.7502882 -1.2279794 3.0469608 5.5553484 -0.8407871 -0.44982487 0.39813495 1.0416921 4.839518 0.1464676 0.30659598 3.4230573 -3.581259 -3.9187644 0.794823 0.010584496 1.709497 -4.9945993 -3.101362 -1.3261211 -0.246344 -1.2247567 -4.6023784 2.5904205 4.726548 -7.4023504 -1.9408809 -5.389808 -0.27508435 2.2907734 -2.750147 0.43168086 2.209525 -0.7557039 6.4481645 4.30358 -1.0598509 -5.551353 -4.5232277 5.8319683 -6.120924 6.7083344 7.8346624 -0.4593508 4.084745 5.4159613 -1.9530073 -5.0523515 4.610353 3.8884416 0.50314575 -0.75212115 -4.457942 11.223683 2.0543842 0.87581265 -1.0635974 0.90807915 7.110108 10.0425825 -9.391616 -1.3921299 7.4377418 -5.9892497 1.6289585 6.453307 -3.451661 -6.310569 -0.030164935 -1.5624506 0.6774101 7.5826216 4.23395 5.9708996 -3.727501 -9.3744135 0.010212224 -5.417428 -3.6043186 5.050416 -4.9819303 9.332241 5.5936584 -7.8786464 -1.8349036 1.1510969 1.9307444 5.154142 -1.2558794 2.9928033 -2.6103518 11.070697 4.9324727 -8.357136 -4.3203096 6.896074 -1.6781989 -6.500205 1.8373231 4.814312 4.0361557 -5.483206 2.1077542 -0.10153627 2.864605 7.7371893 4.8738804 -0.6901128 -3.1640174 -7.0151615 -0.41316015 3.8913548 3.6521678 0.7147733 -1.956325 -6.6323395 -6.401246 3.3397791 5.584264 -1.5277578 -2.294278 2.7669895 1.1904582 4.6805296 5.2637024 -1.7950948 4.5623193 1.8970172 -0.969532 4.5979624 -0.27588356 -7.140503 -1.5745883 2.1841078 -1.424345 1.2815222 0.9905257 -7.246313 1.1909283 -7.3722153 1.2351966 6.116042 1.1406863 -3.1053133 -1.6827766 -0.74407995 5.469874 -4.3337746 -3.9137387 0.6526801 2.205366 1.016226 1.2703273 0.6455848 1.2781993 3.4551902 -2.5355928 -2.3378663 0.040695786 2.1661928 -4.033951 3.9386272 -0.81592596 -5.363472 4.363357 5.9976873 4.895984 2.7596295 -1.3919392 -5.928493 -2.9739687 8.187712 -5.2932386 -0.42186993 -7.455489 2.1965623 -7.4001923 -1.8628589 1.3929827 -2.4569635 -1.1855245 0.5049966 2.1957955 5.2982106 -0.5506827 -1.1383854 1.915626 6.22789 7.5048213 9.042672 -1.7850786 0.96003413 0.5369526 0.6975122 -0.43723494 -7.6208944 -2.2533388 -1.2186902 2.144219 6.558177 -1.4208018 2.3778648 0.1979676 5.541168 -1.2559559 10.339147 -0.42763507 6.025342 -1.713118 3.0832953 -5.511032 2.9402537 0.38739628 5.1737485 4.786321	P-nitrobenzyl glutaryl glycinic acid is a glycine derivative in which a glycine core carries an N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl} substituent. It has a role as an epitope. It is a glycine derivative and a C-nitro compound. It derives from a glutaric acid.
71768111	11.508909 57.833504 5.40612 -3.2462351 23.648306 -74.59173 -20.128551 39.01469 41.025417 26.14531 26.998087 -46.57136 -18.389511 51.430004 24.677412 -8.202654 15.693003 -8.487069 -92.84415 37.661938 -42.48094 -33.21584 -62.23792 -16.50904 -41.64574 3.6831822 -14.226589 34.33648 0.83469415 -34.857407 12.026162 15.150886 13.936493 19.184322 58.914642 -2.018103 7.9785314 36.794308 14.709422 -24.958458 -34.227585 14.383915 -16.993803 -16.016293 -35.321613 -2.4153247 14.530702 3.4114323 5.4630003 26.315609 43.369415 -15.744751 26.978474 24.529022 40.869423 -15.137718 -7.6329145 -9.608044 -31.438564 -30.399757 5.916875 -20.958029 21.045027 25.074348 -24.277164 -1.1224668 6.68284 8.052713 9.738392 10.212185 1.3785852 6.4247713 -46.561695 15.467976 -2.928894 9.886307 -47.642357 40.080677 12.447245 18.71837 -10.2442665 -21.405796 6.143569 20.881565 -6.109637 2.906231 43.32923 10.790936 30.996273 -36.048645 -12.243249 -17.987211 14.610911 -8.053674 -17.822405 -6.1922336 32.592564 -8.208687 7.7122493 -7.3121076 18.439522 9.900585 -42.84779 1.9331481 18.611132 -6.7075515 22.522633 -3.5514061 14.622053 41.262592 -34.798256 0.32540733 -12.840234 -14.113928 55.04479 -13.687834 -3.6378644 4.7161736 53.426563 28.15372 46.453186 -4.8910723 -79.576996 2.1970468 37.974487 -48.073246 82.037155 29.268555 -15.359086 42.475826 14.160436 14.314404 -46.91172 52.91104 84.84474 10.790133 27.185827 -8.840177 55.023254 52.68224 6.6336727 -12.776557 15.811099 33.373024 67.554245 -31.147467 -17.952465 71.49676 -64.88156 7.541953 52.376633 2.4394102 -72.63122 -0.33630994 -16.099453 17.422005 59.73087 47.74672 52.85238 -27.235872 -22.180948 -4.0658927 -65.496346 -13.2956915 14.611229 -38.688644 98.8841 22.235931 -22.056097 -11.329682 20.627106 5.009077 47.551952 -28.916698 9.294196 -10.268052 33.835373 1.1019443 22.999832 15.800153 -14.533096 0.03984771 -4.9114285 -22.624231 42.78624 -9.428523 1.6370357 -18.232946 -2.122519 -25.228592 51.666073 6.802466 3.445303 -5.2808886 -16.494999 15.810719 -10.858498 -25.774221 -11.8326 -6.9258423 0.31188878 -23.763992 31.298058 41.72599 21.97152 16.762934 3.6550703 -26.527225 30.506775 37.28455 12.436515 15.001573 -6.6475043 34.229836 -8.123613 40.13653 11.607688 29.417086 16.59929 -15.399183 -10.228293 -67.62092 -18.32923 13.423734 -25.676199 -37.64805 -12.851675 -18.66452 20.705544 -20.214344 -5.0508957 30.372286 -0.56529367 -0.8424124 -9.750174 5.821964 42.57821 -6.8450837 -12.127526 -16.977365 5.641074 -23.380842 -17.975231 -4.6448827 29.582857 -4.311642 1.6452981 -25.273178 -2.9719744 -17.972551 22.341206 21.875715 19.29038 0.42107564 5.6972804 37.3508 -10.829376 -64.60313 -20.57907 -7.9992247 -23.589285 -13.830594 -1.1244833 12.098625 7.3077817 -15.766514 8.361017 11.618325 0.7921574 2.1207445 5.098358 24.147951 25.901112 -19.22489 66.80452 13.630675 10.5448475 -34.084232 -2.1082845 16.533169 19.722267 -28.222162 -9.772943 0.028367162 16.840017 -45.378902 -2.5568845 -29.9698 12.8115425 -23.885391 17.099436 -12.523711 36.40006 -20.256508 8.619893 -32.03188 -16.649494 11.605862 1.0902014 12.257534	PppA2'p5'A2'p5'A2'p5'A2'p5'4A is an oligonucleotide comprised of five adenosine residues connected by 2'->5' phosphodiester linkages and with a triphosphate group at the 5' terminus.
126456436	3.0365384 9.652607 0.22425167 -4.0804462 -8.13898 -18.2658 -4.2479467 -2.2205741 7.534769 8.239078 7.250991 -13.115898 -7.964755 16.64669 2.301946 1.4694941 10.116647 -7.977047 -27.261202 13.223081 -12.988877 -18.779743 -14.333844 -5.0464354 -16.851513 3.7637622 2.2598312 20.960815 2.0230782 -9.44363 6.866005 -2.800539 -1.5325669 12.956476 24.47139 1.8785164 -5.414933 8.041231 -6.9840994 0.58305395 -13.044111 2.8418138 5.8378997 -1.4472878 -4.40745 -3.5525444 5.027724 2.9495237 -1.6207645 18.860052 12.425238 -5.591634 10.323028 -0.45668602 10.472901 6.198735 1.5335966 12.414435 -3.925192 -2.9368703 5.652569 -14.664289 0.8496044 17.75386 -7.654672 -3.3002603 9.605044 9.168138 1.4617324 -10.539889 -5.9327126 8.371194 -12.749839 0.48046538 3.6856077 -8.56165 -14.222464 18.02997 3.7049026 8.825521 -9.099617 -4.7607417 -2.942286 10.36291 5.7062693 -10.945058 10.986619 -2.9165943 19.58071 -7.016136 1.7314247 -5.555874 -3.2874072 2.3328986 -5.208393 6.1650724 3.61331 6.1465244 -4.700502 -4.250318 7.87744 -8.657701 -15.07115 -1.3722289 12.262061 5.1191273 -10.392574 -2.6432304 -5.5148582 8.824501 -12.066069 0.012176178 4.8813353 -1.3952892 15.732147 -10.685831 -4.4580045 5.4294677 12.657752 11.604071 8.305532 5.536724 -11.885615 -3.407719 9.256149 -22.97922 19.4069 13.080814 -13.452812 9.636907 5.188961 4.121154 -17.96634 9.219098 20.435408 3.4379303 7.9973745 2.0470948 18.021837 13.383025 -11.24022 0.68158627 0.7795515 7.2711844 14.14552 -10.888472 -9.6847725 13.7949915 -12.028655 -0.80551475 1.2204827 0.17300627 -16.376568 6.5319033 6.6256576 0.49439728 15.8831625 9.421053 16.182957 -8.42821 -16.645239 2.2050295 -9.543041 -7.049492 -7.498512 -2.7987092 26.43899 7.58085 -9.552973 -3.7873359 2.1622958 14.013538 6.2055063 -0.21321665 -7.506308 -3.518038 9.959473 16.851566 -6.463948 -2.7052298 -8.774892 6.439157 -13.500941 1.8344938 6.5954823 -0.6906233 2.054196 -4.474689 6.8174734 4.421158 10.421801 11.188157 6.1389422 -4.9312816 4.6840367 5.378836 7.543867 3.2310655 4.3915696 4.5230937 4.8699055 4.5958767 9.328514 15.305782 8.574829 4.992399 2.0857754 -1.462478 3.306005 8.002273 6.140617 -5.9308305 -11.392777 -5.569644 -3.7470262 10.306871 0.8619275 -1.8954012 1.6415998 -3.2643673 1.6354799 -9.160815 -4.692809 6.16515 -4.011531 -11.21589 -9.975646 3.7530968 -0.638528 9.254484 2.2317042 2.7025106 4.7091355 2.0118673 3.8054488 0.6551168 9.561442 1.4396738 -8.818178 -11.706968 -10.037129 -2.0522451 -3.019484 1.4852127 4.427107 2.0305815 -2.8424773 0.45345634 -6.439139 -6.8341455 7.3752127 3.1323502 -5.389423 8.5593405 3.9676657 11.121919 5.225134 -10.993653 -3.694592 7.6519656 -9.592976 -1.9254549 -3.297093 1.7906618 -2.403576 -3.3862646 7.043456 -0.25465852 11.850904 -1.8171884 -0.08391166 -4.6046767 -6.352844 3.4316003 20.195803 7.953578 0.25675204 -4.9090266 1.2783124 -2.8777735 -8.6862135 -4.4219985 1.4752529 5.560612 9.373497 -11.365723 -17.069124 -4.07757 16.714125 6.1541047 5.681867 -5.3026996 24.445068 -7.2630987 -3.4325762 -23.178574 -3.312396 -5.4991384 5.023229 7.5617604	Brassinolide 23-O-alpha-D-glucoside is a brassinosteroid that is brassinolide carrying an alpha-D-glucosyl residue at position O-23. It has a role as a plant metabolite. It is an alpha-D-glucoside, a 2alpha-hydroxy steroid, a 22-hydroxy steroid, a 3alpha-hydroxy steroid, a brassinosteroid and a steroid saponin. It derives from a brassinolide.
5460849	-1.3253626 3.8874838 -2.6034672 -1.6993268 -1.2986442 -3.541326 -1.8920536 2.2079148 -3.3147967 1.1523535 2.8989372 -4.512979 2.0064378 2.2647038 1.6232183 -2.6627889 -0.31336665 0.18775663 -6.6284423 3.912581 -4.5224247 -2.1602628 -1.8943399 -3.7360115 -0.8975535 1.0720917 -1.5810775 2.2745395 -1.483214 -4.7231183 -1.6389006 -1.112681 2.7386432 2.334607 1.0659949 2.0734031 0.5945272 1.3189962 2.2368348 1.949049 -2.2395678 0.04436884 1.1945242 -2.4314058 -3.2616005 -0.89361066 3.419941 -1.5946779 -2.6960974 1.9802681 4.205985 0.21103361 0.53991544 2.4181576 0.20542887 0.49359778 -1.5545181 -2.9281502 -2.3757787 -0.6585909 -1.5446029 -0.98981273 1.1997908 2.788521 -2.8938584 4.106824 0.30776882 1.0232236 -1.438843 2.179666 0.6492729 3.6509442 -2.331153 -0.9255301 -1.754287 -0.47182924 -1.96882 3.3630006 1.8850957 5.687932 -1.195431 -1.8644333 1.3334132 2.1486444 -0.007082522 -1.6464119 1.064048 -1.0477396 4.1741376 -0.72617954 -0.5835334 -3.7635138 -0.7547193 0.5979097 0.12163147 1.4372082 0.5628067 -1.2775679 -4.7503214 0.11081018 0.38544858 -1.336596 -2.7832015 -2.2314484 1.9089643 -0.99702865 1.1151788 -1.3617098 -0.34258822 0.56045175 -0.38024706 -2.480643 -3.2000358 -0.85278106 1.4528811 -0.75787956 3.2880883 0.3766522 1.8571022 3.7407646 -0.7135228 -0.40080562 -4.20701 -0.061603993 3.0851893 -3.103287 3.1449556 4.1854386 0.6314361 -1.1201054 5.538023 -0.04348117 -4.3405404 0.9809884 4.5751114 1.2500848 -1.7962444 -2.5287352 3.30451 1.0021455 -1.2905121 1.7987559 0.5834172 3.4607239 7.016082 -4.872241 -2.495642 1.7535433 -2.9847429 1.5793854 5.3441625 -3.7010906 -7.2795362 1.6773094 -1.5877862 1.0582498 3.9773054 1.8729241 -0.057038482 -3.8342936 -0.65795887 0.2687982 -2.1516824 -1.7389423 2.579203 -4.081502 7.724725 2.6100452 -1.2173252 -0.66008294 -1.7731426 -0.5429829 2.667611 -0.30722886 1.6108204 -2.663069 5.504482 0.35333017 -4.202951 -3.3168013 5.095834 -1.2928653 -4.427126 -1.4732382 3.2484775 1.9090881 -5.7466655 2.0551033 0.71562505 0.8124945 5.4141936 2.0814092 0.78865397 -3.031246 -2.8845823 -0.78343207 1.9326493 0.2777327 0.95100796 -1.8505006 -0.836176 -5.232937 1.5789379 1.3328087 0.29114515 0.12465216 1.1772206 -2.113215 3.7947044 2.1721005 0.4158522 5.372691 1.733695 1.2513906 4.4632206 0.9128086 -3.598276 2.5884469 2.4032423 -0.21808523 1.3949883 -4.2935696 -2.9642813 0.12004368 -7.367431 0.91155386 1.4861077 -1.735548 -0.5010381 0.25964925 1.1764239 6.984047 0.9799156 -2.5982633 0.2664492 -0.111060664 -0.7239064 0.59115875 1.2830424 -0.7100737 0.15422222 -3.9036503 -2.3645449 0.6519171 -1.4703745 -3.6478055 1.6088747 -1.5509409 -4.3684654 0.79477483 2.0075858 3.7660577 2.4360986 1.2900205 -1.9677645 0.73530203 3.2407472 -3.508334 0.5966951 -3.0475922 -1.2624214 -2.3659503 -3.4228895 1.6197858 -2.1122878 -1.0104154 1.2241263 0.19234371 2.1387787 1.2412047 -1.2074192 0.31550008 1.1128567 5.0618005 6.0355773 -3.470355 1.904366 3.2098558 -0.43059683 -2.38821 -4.169472 -4.8697624 -2.444035 4.603121 4.7776313 -2.7000973 1.2584141 1.209397 2.9815853 -0.17071417 3.2892346 -0.31466562 3.2763395 -3.1302958 0.8540981 -2.2838776 1.7305278 0.5408431 0.9316827 1.9122233	L-tryptophanyl radical cation is a tryptophanyl radical cation. It derives from a L-tryptophan. It is a conjugate acid of a L-tryptophanyl radical. It is an enantiomer of a D-tryptophanyl radical cation.
10569999	-0.2744715 5.6177907 -1.4682319 -3.2845645 -0.5600987 -8.857289 -6.6686187 2.6582897 -1.433744 4.0641923 8.636927 -6.57859 0.014319964 7.664497 5.5925837 -2.9195223 6.6904345 -0.10322215 -13.001321 4.8764563 -3.1003625 -7.9424396 -1.1320909 -5.5121922 -2.3243952 0.71330416 2.3513594 11.448986 -1.605686 -5.9141927 -0.12498717 -3.2701654 2.990963 4.040789 5.4271603 2.556074 3.8477519 3.5717611 -1.0985866 -1.0522796 -3.9196444 3.8394966 3.0700116 -5.752281 -1.742464 -3.727093 5.1341653 -3.4307902 -0.10016247 4.8310647 7.494992 -1.1804533 4.1950045 2.2094607 -0.2644413 2.2743 -6.6337943 -0.8671659 -2.839204 -0.200397 1.4487869 -1.7675952 -1.9240131 5.800754 -2.0663495 0.49444532 1.7397033 3.853735 0.39158076 -1.271981 -0.6100881 0.65803915 -5.333475 1.4142916 0.10561478 -3.205462 -7.644822 10.050994 6.604333 7.668936 0.185054 -2.928216 0.79099315 1.3723011 -1.2587174 -3.1837716 -0.6705048 -4.916006 8.4155 -2.983128 0.7344529 -5.2105675 0.21776472 1.3576674 0.035526726 0.25461346 2.323489 1.3990029 -6.9715433 -2.593146 1.2919424 -6.54289 -6.778811 -1.3978627 5.715481 4.6003985 -0.6540618 -5.326723 1.9295903 0.5756881 -3.02824 -0.7756659 -3.3784044 -3.794918 8.587872 -5.1630516 0.90070504 1.9437833 3.6796868 8.705676 3.693296 -0.35087413 -3.5355468 -2.6081927 9.227085 -11.312971 7.319026 5.242625 -4.0793705 3.9566653 3.2236269 0.9697691 -9.266213 3.7362745 10.218585 4.2875233 -1.0715637 -5.3197074 3.515274 8.789522 -1.5067328 -0.06960264 -0.5400034 4.2581463 10.448795 -9.046858 -3.608649 3.238663 -7.6168795 -0.7513202 6.633456 -4.2876973 -13.390108 3.7006328 -0.5844323 -0.4986175 4.702813 1.0955474 4.01561 -9.4334545 -5.385611 1.2442192 -0.73535717 -3.9223423 4.813834 -0.98279005 14.532829 7.1935263 -6.856951 -5.4931517 0.2103014 4.5454044 6.001931 0.32136863 -0.4741147 -2.264923 4.682212 2.082778 -4.6902537 1.207435 3.618478 -1.2514405 -10.3547125 -2.809109 3.3811505 -0.029416308 -8.482316 1.4581088 -0.033038855 0.42716652 6.2554774 0.38346615 -0.009390932 -0.6290382 -1.742956 -0.42510033 7.5599613 -1.1507231 1.1048859 1.7402146 1.8676412 -7.1362686 1.7922504 6.8377905 1.0652714 -1.6137159 2.6306875 -3.4419537 7.005608 2.6300213 -0.9628696 5.465848 1.0282972 -4.4470577 3.683997 2.0060077 -1.1208898 0.9437441 -0.13968322 -3.6357415 2.9513075 -7.0197887 -7.604046 -0.09130494 -6.813096 -0.7618403 2.3966844 -0.6189699 2.307322 0.3326762 5.4354706 8.550379 3.2644649 -0.90428454 -3.1539662 -1.6320918 -0.77314806 -0.38064414 -4.3339467 -5.7921133 -1.4144349 -5.023422 -5.9658146 0.43235698 1.1263231 -1.8544084 0.78076905 0.33653855 -5.6780467 -0.32707405 2.70475 7.0747547 0.3327264 1.1663616 -2.5030816 1.439761 5.5981174 -5.5307446 -0.85098207 -4.67179 -2.7053833 -4.43221 -5.2780995 1.0499991 -6.520895 -0.73389834 0.73357046 1.024848 2.8180404 3.0105057 3.4169219 -4.703354 1.1551955 9.449642 8.914041 -0.7576914 3.3662465 6.837504 0.23174387 -0.35772645 -11.3421955 -4.0068526 -4.0157385 7.8637786 3.7271488 -3.9567113 -0.040400982 -1.253126 7.825658 3.3013089 2.7235436 -0.64176416 9.918586 -0.4252988 0.623796 -8.618285 4.052996 -1.7514784 3.2066302 6.018367	(+)-tephrosone is a member of the class of chalcones isolated from Tephrosia purpurea and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a member of chalcones, a member of phenols, a secondary alcohol, a cyclic ether and an organic heterotricyclic compound.
22227788	-0.18586966 1.8875046 0.19634843 -4.956647 -1.3885692 -6.7029676 -3.649928 1.5461516 -2.4574835 2.8490043 6.4873967 -3.9350224 2.6601572 3.5438788 1.4715241 -2.8278434 5.4256253 -0.17154641 -8.316511 3.4261408 -4.15497 -2.5501764 0.100024 -5.870677 -2.9139519 -3.2939487 2.0546799 7.634983 -3.8006368 -4.10935 0.3590571 -1.3293898 1.7412897 6.535042 1.633198 4.7621927 2.1742847 2.3029501 1.2944305 2.8869054 -0.7256731 2.5336337 0.37314737 -4.311962 -3.611465 -3.8685186 5.040857 -1.9298092 -1.0063171 5.2325163 6.1728067 0.9784876 2.691325 2.2964563 2.4045053 2.2275136 0.4671772 -3.5601573 -2.7297263 -1.7875428 0.7099948 -2.6085217 2.2267158 4.3382654 -3.1426084 1.812508 2.644194 1.3611591 1.5934522 3.3280232 -1.4792838 4.2634025 -5.4107184 3.2285857 -1.837925 0.6942301 -6.455751 2.6714706 3.704167 6.655584 -3.0409868 -2.0409722 0.14067176 3.3051453 1.946914 -2.9008386 1.1292425 1.4287193 6.224189 -0.9954391 -2.005413 -2.5431538 0.3324839 4.5219545 0.38952085 2.0760505 2.8961177 1.5370547 -2.8145976 0.61702263 0.06596444 -0.4998792 -1.6655807 -3.0591502 1.3056502 -0.6217673 -1.5476767 -3.849035 1.9160417 5.886286 -5.5761533 -5.881353 -6.9675765 -1.1727157 1.8729308 -0.72902805 3.2908516 2.1733248 1.139574 2.848458 1.2689112 -1.5485446 -2.3384068 -1.6210568 4.5660205 -7.062439 7.527587 6.2987146 1.063181 5.0016603 6.3633585 0.3172242 -6.530877 5.6760607 3.00398 0.4940522 -3.1809373 0.31150165 5.6858683 2.471723 -3.4894707 -3.163823 0.19252902 3.1456058 9.788591 -9.548483 -1.8500129 3.823244 -6.764268 1.7541721 4.6064954 -3.2982984 -7.948295 3.558119 -2.1478293 1.1729522 1.510801 2.2754905 4.7850513 -5.150248 -4.507481 -0.39543605 -4.011464 -5.066514 2.052338 -2.7803323 11.370147 6.8487153 -5.4014673 -1.7976615 1.8258402 3.8170333 2.9645748 1.3810879 2.2675116 -4.600365 8.9045315 5.5441103 -6.2596593 -4.1434565 7.825716 -2.23422 -2.7656791 1.401499 3.5744781 0.53331745 -5.897498 2.8687987 1.0496812 2.4735932 5.997098 0.5534488 1.484931 -4.2952657 -0.7176108 0.4454794 2.3046584 -1.2720394 1.057581 -0.2763598 -2.7543628 -5.6862903 1.7714024 3.2228208 -1.6631918 0.79756016 1.8520923 1.088334 6.03994 3.5033286 0.55974567 3.1568892 0.522551 1.1934506 2.3430545 4.54075 -5.2139025 3.7731197 2.4448323 0.64688414 2.7445664 -5.132423 -5.0160346 -0.03659603 -8.641401 -0.07495843 3.294545 0.5396379 -0.9087414 0.15484872 3.4209826 7.5694356 -3.1052687 -2.5898645 -0.10919088 3.089884 1.0008311 -0.009213395 0.28195295 -0.3176671 3.3319097 0.9840524 0.7845007 -1.9721404 -0.6594723 -2.5460198 1.4881213 -1.2220644 -4.54734 2.3775203 2.0262208 6.247804 3.2889693 0.09443431 -3.896868 1.1299534 1.9069364 -3.5015526 2.001406 -1.8820755 -0.09210299 -0.8883241 -3.692332 0.48709172 -1.4134209 -1.255449 -0.52581054 2.8109157 3.0594134 1.3353282 0.33612466 -1.6666436 2.4456377 5.104794 8.163061 -5.9956512 0.31341702 3.422408 -0.57153904 0.18777099 -7.8132324 -3.4129534 -6.4289517 5.6224165 4.991153 -1.3979871 2.7691834 -1.0870278 4.2052484 -0.78890646 7.5074615 0.8042185 7.7303357 -4.7735643 -0.93776757 -6.5948396 0.41267085 3.1505258 0.786878 2.9718542	Methyl 4-amino-N-(tert-butoxycarbonyl)phenylalaninate is a phenylalanine derivative that is methyl 4-aminophenylalaninate substituted by a tert-butoxycarbonyl on the alpha-Nitrogen atom. It is a carbamate ester, an alpha-amino acid ester and a phenylalanine derivative. It derives from a phenylalanine and a tert-butanol.
185786	2.1885214 6.6606545 -3.9076998 -0.3124382 -4.8817306 -5.6051307 -5.003887 -0.24661627 3.7824345 5.4307194 3.6031702 -2.6011071 -1.2944291 10.24194 0.16070718 -0.25488415 9.982652 -1.2911878 -10.563617 4.08361 -2.105983 -8.421815 -6.625217 0.52324563 -5.8740606 -2.07938 0.6002566 9.778444 1.1938853 -3.8827467 1.717832 -2.2249322 -1.3295081 4.6367054 9.2041025 -1.4090333 -0.2383273 4.3221445 -2.4299812 -2.056187 -3.026867 4.695223 6.433094 -3.6718652 -2.117406 -7.5312347 0.70208573 -1.0191286 0.25518206 4.7392964 7.056588 -3.4792752 4.9143043 0.8314692 3.5639338 3.7565446 -2.611435 1.9661201 -1.9189206 0.7389542 3.9259126 -1.9930152 -3.6247857 8.754877 -3.2559626 0.79835343 5.4215436 4.973059 3.0198236 -1.6464177 -1.87935 2.2114303 -4.5298634 0.13955016 3.5141518 -2.9981403 -6.2376857 8.145871 4.2488956 6.254598 -5.2595167 -1.7555168 1.2876261 6.632113 1.1374741 -5.0760784 3.0688016 -3.9640453 9.517931 -4.902495 0.14225513 0.64522135 -2.5732517 2.2375386 -5.2605405 1.5904211 2.8027358 0.88621724 -1.1298475 -3.77583 2.7449236 -7.2980714 -7.8198647 -0.33384815 5.1473784 3.5933542 -3.2101104 -6.178505 -2.9547188 4.1508574 -4.9662075 0.51747006 2.2715595 -1.1669614 6.480244 -4.2811775 -0.5648957 -0.875986 6.1569757 4.4880595 0.92031235 1.0259478 -2.9208581 -3.2349148 5.725989 -9.182696 9.245771 2.0482383 -2.8682985 7.392407 3.3168998 1.537473 -8.469939 4.1743097 11.091953 1.8502791 3.86486 3.3262455 5.863961 8.42595 -1.8860711 -2.756254 -1.6412985 3.9130335 4.0952253 -2.3717046 -3.8544836 5.467565 -6.5168176 -1.9474933 -0.014431804 -0.5830247 -9.665914 2.8860888 3.0882733 -2.9287448 6.317756 3.446989 4.1906967 -5.1053066 -6.837253 2.9011848 -4.0324607 -3.5079875 -4.7017064 -1.4768416 10.045761 5.1107497 -7.738218 -3.1246386 -0.16443859 5.1960626 2.083455 2.0349622 -2.8316236 -3.1398582 1.4576951 6.7459106 0.68437946 3.8770018 -1.2686658 2.496723 -6.4774685 -1.570579 1.299935 -3.052521 -5.294906 1.5397596 4.25871 0.49621776 5.6141014 4.4474125 2.763835 -1.2421834 1.3588187 0.830283 6.66281 -0.18121117 1.3267723 4.469847 0.83479536 -3.565379 2.8017445 7.83706 2.9549084 2.224965 2.8114336 -2.4292645 3.6352384 3.6401405 2.2598906 -0.49847174 -1.6535772 -6.03948 0.23114201 3.43222 1.1195289 -2.596624 0.36819994 0.7254252 1.6867214 -4.3680806 -2.4531043 2.2937167 -3.1036282 -4.5292583 -2.7452784 -0.541454 0.16169229 2.5997038 2.4886062 0.676224 4.837358 -0.9688165 0.074532 2.7368004 3.8138623 -0.34705526 -2.5587938 -6.0795918 -3.1761868 -3.094236 -5.223323 0.047814503 -1.4463317 -2.9191966 1.4214774 1.8586266 -1.9664317 -6.3375654 4.572521 3.3876104 -3.5224247 2.3900442 0.9887439 4.853333 4.687441 -4.12812 -0.00022567809 1.282421 -4.4012733 -0.42607284 -3.0191352 -2.3267488 -7.1385107 -2.4474282 0.24224392 -1.0465429 3.5998678 0.027656667 -0.9132434 -2.5367332 -0.83265656 6.058458 4.0191736 -1.5597202 0.0037532747 0.55306697 -1.1182184 -3.9401746 -11.430983 -3.4987495 -1.5304435 4.048406 0.33169425 -6.3001375 -7.674116 -1.8259922 7.0666633 2.2375586 0.88189256 -2.6660419 11.155402 1.1148028 -1.2712733 -10.159291 3.1771917 -4.099454 -0.48575127 6.390714	Ergolide is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetyloxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent, a plant metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is a gamma-lactone, a cyclic ketone, an acetate ester, an organic heterotricyclic compound and a sesquiterpene lactone.
56927923	-1.1675806 5.698048 -2.091586 -5.7149053 2.9447074 -7.963236 -12.397842 4.2017846 -2.8177412 2.8027558 11.064484 -14.031692 -2.9937696 12.015016 4.965268 -3.07268 6.2016106 0.17382535 -16.06634 8.562314 -9.369438 -4.347351 -3.903873 -12.392641 -1.9415063 2.8839436 -0.087321065 15.749392 -7.514689 -6.6857567 0.6631873 -2.7530282 3.9448347 11.14779 1.3532853 6.627995 -0.29129723 8.385287 -1.043129 -1.4036164 -6.3388424 0.5523256 2.9547298 -5.3875914 -3.251661 -4.6795897 10.3928995 -9.082622 0.13905448 7.8032513 7.9276896 -0.07986499 7.9712796 4.3982725 -1.2391793 2.9058845 -4.4309087 -3.0532897 -7.253589 -4.859523 0.80254704 -4.226956 -2.1212945 7.0544977 -2.3819175 -2.471585 2.87015 1.7724711 2.069303 5.675158 3.0333333 1.5931932 -3.8859448 0.62254864 -4.226811 -4.4043565 -6.7923646 14.634628 13.08188 13.778981 -1.4847857 -8.005334 -1.9990755 4.3161077 3.355958 -4.8588533 -2.7728891 0.5010938 18.496576 -5.217536 -3.8910031 -4.702678 -0.8656858 2.134971 0.2834139 4.297212 1.7584805 -1.9981018 -5.2305512 4.198943 -1.5973651 -6.2610526 -11.691253 -1.0372725 2.0843194 3.7425077 -0.43910038 -10.009206 1.233138 8.670664 -8.298351 -3.419332 -6.4274063 -1.7159364 10.65009 -3.8257554 2.7797227 2.9106925 1.0774077 11.284357 7.3171387 -2.9870994 -7.90764 -1.7354527 9.65599 -12.464258 14.872734 7.9145737 -2.1615543 6.186884 9.683327 -2.770972 -12.752865 9.047295 11.725155 3.876957 1.2264681 -0.70351124 8.000214 8.714418 -6.6044 -2.5359576 -1.1789542 3.5100434 12.491144 -12.17966 -6.4028573 8.440206 -8.421395 3.2852595 9.952922 -3.822883 -9.714985 0.02484247 -2.2424796 3.2835307 10.147447 2.7138095 6.9333506 -8.278693 -9.350926 -2.65253 -11.088405 -4.297034 8.383038 -10.202827 15.2264595 8.364346 -6.8008294 -2.657018 0.6907582 0.34554878 9.653587 -3.1360295 3.552744 -3.4617758 6.1755953 6.1296906 -9.119666 -3.1912696 7.72061 3.6613855 -7.3760557 -3.5112636 9.454678 1.6058373 -5.1079144 5.5240984 1.2499405 5.351023 10.09413 1.6940696 3.2577999 -0.7947863 -7.202423 -2.711154 1.5028563 -1.4116397 0.6259235 -1.1914681 0.43823767 -10.335418 5.025132 6.132971 0.4993848 3.087227 -1.3948779 -0.7909091 4.8644037 6.5269766 -6.0421586 6.1043935 2.537407 -0.5983986 8.315554 1.2437879 -3.1878133 0.4680117 -3.709318 -1.2023743 7.3297668 -10.155053 -12.622863 -2.1222796 -10.332414 -3.4596949 5.7654257 -4.320092 0.50950265 -1.9537283 1.3138344 11.814739 -0.313906 -4.42394 -1.3403525 4.5115037 4.329581 1.8023173 0.26897794 0.10061638 1.4687369 -7.921236 -4.376801 1.1484768 -2.7358053 -2.7281525 9.562486 0.84084255 -6.1442885 1.731184 5.1724076 7.006391 9.892234 -0.2329149 -9.766053 0.2528947 5.74199 -8.929335 1.5913415 -10.667131 0.83630687 -6.65059 -5.182995 5.5948777 -6.2573066 -2.4129214 -3.1475132 1.8421235 3.824026 6.2857003 0.8260294 -5.455148 2.3497715 11.742663 17.893982 -6.8241067 0.6015827 0.73366886 -0.30923238 -3.194715 -13.908396 -9.141434 -8.53068 6.347997 11.048698 -5.6351795 6.094109 -1.896249 9.177611 -2.0606227 6.746577 -0.014708894 12.294745 -5.876246 4.91936 -8.627998 0.6608468 0.9224154 1.2152066 8.707018	RS 39604(1+) is an organic cation obtained by protonation of RS 39604. It is an ammonium ion derivative and an organic cation.
14320459	0.66107494 3.9745092 -0.5671347 -3.1709204 -0.06526135 -5.3651114 -4.1781807 1.6554484 -2.9582877 3.1185355 6.6513515 -3.459557 3.0936396 3.689265 2.7308736 -1.3404931 2.1769545 1.3654425 -6.3847647 2.0997021 -0.87157583 -2.4048615 0.16278581 -4.873897 -0.5928884 -1.7428519 0.94657874 6.329597 -1.9425964 -2.5991251 -0.09249445 -1.8816211 0.55361634 0.9461924 2.8011363 2.2365966 1.9193939 2.1069047 0.8673847 -0.11551588 -0.4264797 2.101252 0.9703091 -3.8263805 -0.93661284 -1.12408 3.3653586 -0.5811777 -0.7901024 2.3433678 4.8084373 0.6272369 1.0666306 2.317532 -0.55013263 -1.2313414 -2.8745668 -1.9062049 -0.9807815 -0.35725284 -1.452946 -0.23669113 -0.6759089 2.3438108 -1.0042235 1.8868433 0.6414876 -1.357343 1.1564991 -0.47498098 1.5753262 1.3134719 -2.3913758 1.356894 -1.7364626 -1.4498199 -5.344091 5.0413256 3.814195 3.373421 -0.35719907 -1.7178158 -0.20298593 0.6272481 -0.21144706 -1.1096592 -0.3650073 -1.1472739 5.743812 -2.603045 -0.22062303 -3.0892231 1.1661403 1.11728 -0.4329272 -0.60446984 1.9614664 -0.4706028 -3.1355727 -0.019539952 1.0069841 -2.4323893 -3.479962 -1.7442527 0.028046772 1.4445558 -0.7235195 -3.7140841 1.7345225 1.4726375 -1.8754752 -2.1193671 -3.9322913 -2.2343435 3.4434192 -1.5764726 1.0024605 2.2699873 0.8872654 4.149427 2.0353527 -0.72900534 -0.40333042 -1.2760804 4.8332653 -6.5793915 3.089554 5.5720177 -0.3385362 2.7887158 2.6574275 -0.16484717 -5.06987 0.6652504 4.077961 2.2123332 -0.9070286 -2.0171058 3.823897 3.8781707 -1.1543248 0.44712037 -0.7734473 2.2188716 6.1459546 -7.6241765 -1.2002616 2.3064976 -4.082129 0.5535366 3.292389 -1.9285227 -7.0003295 1.8927333 -0.31825885 0.7619761 1.6683916 1.8475709 3.5241349 -4.5303693 -3.4507525 0.51435167 -0.67594415 -2.7441757 4.0991316 -0.5707873 5.644963 4.243689 -3.2260163 -0.8280301 1.3327944 3.0680656 2.5096772 1.0924875 0.2706318 -1.4448628 4.610484 0.70341 -3.9487324 -0.1603641 3.391744 -0.80446523 -5.483156 -1.1895478 1.8081557 0.08444406 -3.9335303 0.3407798 -1.6756493 0.42386797 3.9596689 1.5862108 1.3516067 -0.76424146 -0.9190635 0.21987616 4.9230905 0.27255538 0.47765774 0.6998846 -0.09429686 -4.0312243 1.0078046 2.2908173 0.76101756 -0.6699209 0.7125461 -1.6000259 3.866679 1.2784786 -1.224482 2.740065 2.0550814 -2.0368338 2.6251216 1.0021867 -0.6008636 -0.6086142 1.7945192 -1.0094976 0.6792477 -0.866557 -5.5509677 0.06723797 -4.860483 1.6398884 1.2749436 0.3717178 -0.3854332 -0.32755935 2.4982462 5.535833 0.7413873 -2.49095 -1.4299495 0.2770299 -0.34302512 -0.36336768 -2.0245771 -2.7274463 -0.0390461 -0.5279156 -0.3563073 -0.89695644 0.22043099 -0.16477194 0.31309372 0.848809 -2.210814 2.5395355 1.2691563 3.36815 0.41904953 -0.30329293 -1.5216371 -1.3711123 2.4318507 -2.5149434 -0.8767619 -3.0199823 0.048047766 -3.2901258 -3.395787 -0.48734558 -3.3786156 0.37746567 0.16015872 0.6965624 1.332243 0.8566119 -0.02873297 -1.5025657 0.836132 4.797343 3.3718324 0.51162297 0.98955625 2.672086 1.8675882 0.4014555 -5.0319853 -1.9335017 -2.8834176 3.4334927 2.3584769 -0.8347727 3.086005 -1.2603502 3.5246964 2.302198 1.9808905 1.05375 3.9572241 -0.5444174 1.7225091 -3.2909636 0.9593011 -0.46098062 1.4943594 2.6020122	Trans-coumaryl acetate is a phenylpropanoid that is trans-p-coumaryl alcohol in which the hydrogen from the allylic hydroxy group is replaced by an acetyl group. It is a phenylpropanoid, a member of phenols and an acetate ester. It derives from a trans-p-coumaryl alcohol.
10981970	-2.3795235 6.502947 -0.023726776 -1.7145647 0.053229816 -13.289024 -1.7455101 1.9116596 2.5742242 1.5517862 1.8541204 -7.5661783 -2.8657238 8.409112 3.030123 -2.3378696 3.496883 -2.7327225 -16.495527 8.165135 -6.5200853 -7.806756 -5.0848455 -6.5873995 -4.421723 1.1804653 0.90486056 5.142859 -1.0811795 -4.49075 -0.9029282 -1.4395709 5.287413 5.7091365 7.865966 3.1101577 -0.6496103 5.7142587 1.1255927 1.6496608 -5.526563 1.8533412 -0.6414037 -2.2332451 -3.7609856 -0.26708508 2.9439185 1.9630325 -0.9404876 10.268833 5.4585137 -0.8950364 4.079911 2.6852145 5.327443 -1.0042396 -3.3080032 0.099859655 -4.15645 -1.3707598 -0.6807128 -2.9467812 1.6717312 5.2327504 -4.576345 2.4638507 0.61718214 4.091487 -1.474406 -2.3610654 1.1797606 5.003322 -5.3583927 0.5062577 -0.9422706 -3.4640615 -7.635582 8.492866 2.2721448 6.142398 -2.6897492 -5.9321613 -0.8192992 1.8524857 0.47950268 -1.633391 5.2390933 1.1174929 5.8963313 -2.1563852 -0.8181159 -2.9693856 -0.267935 1.8991717 -0.20109893 0.33717802 2.3138368 1.3242021 -5.256509 -1.4612696 2.9968126 -1.5868706 -9.687278 -2.8268704 6.340011 1.3486607 1.8600163 -0.0862578 1.0173988 0.61845857 -3.3597083 -1.2600731 -1.435064 -2.4044921 9.644971 -7.7539773 1.9600956 2.4885619 5.897855 8.318862 4.8099213 0.81216216 -11.134219 -2.510557 6.4875736 -10.806776 9.3662 6.8738604 -4.9361954 3.5766866 5.619027 2.031988 -9.769634 7.030004 15.208563 3.3308573 0.61430794 -4.253571 9.447351 8.1701975 -4.9193964 -0.10090855 3.0328918 5.973622 15.747393 -6.8351536 -4.3326135 7.1754785 -9.257891 3.232852 8.767392 -0.4181963 -14.293886 2.385719 -1.0189148 2.6461 11.882839 4.329302 8.184487 -7.278596 -8.489085 1.7087208 -4.588942 -5.146589 4.296914 -4.9937105 18.362022 5.1214533 -4.2229366 -1.5900186 0.0024520159 4.061652 7.1640553 -2.6285746 0.6610254 -1.4853195 9.49705 4.88489 -4.517296 -1.9065707 1.7054522 -1.463829 -8.290703 -1.324713 5.4312596 -2.1692982 -2.2765796 -2.597424 1.942689 -0.5901417 9.27152 3.2958367 1.0362141 -1.0184908 -3.9573114 4.4121428 3.1066003 -0.24282247 -0.39375627 -1.7457621 0.15849367 -5.933972 3.9498398 5.659416 2.5687177 0.5448039 0.6224747 -1.2270488 5.280115 5.071402 0.982429 4.732457 -2.2426891 -0.7682922 2.4032736 3.850789 -2.806547 2.3207743 2.5833025 -4.366963 -1.0991497 -5.692384 -3.9336963 3.2209487 -8.380724 -4.455705 -1.9390054 -1.9688573 1.6072694 -0.02973099 1.8076792 5.7754006 1.7246863 0.007716939 -2.3970098 -0.0319328 4.828132 0.08703364 -3.699329 -2.478469 -0.20043579 -5.1569037 -3.3923762 -0.35695413 3.3886366 -1.5291882 1.0681504 -2.5384672 -3.197419 1.1893156 4.763437 4.944871 -2.0257049 3.392931 -0.15136579 3.9683316 3.8219812 -11.1839 -1.8680145 -0.9554538 -3.5564847 -5.257077 -2.4860203 2.6024017 -3.9683635 -0.67064863 3.9008517 1.8328314 5.0692673 0.9825757 0.57199854 -0.0057470277 1.8124411 5.701585 12.526398 3.8196764 2.0943105 0.20375161 1.7182009 -0.20524952 -5.148265 -6.292106 -2.9046624 3.2541873 6.973311 -6.6028285 -0.20208886 -1.8356841 9.138068 0.4776868 4.0477667 -1.7595811 11.847926 -3.3938987 2.0709572 -7.704106 0.44074708 -1.1165196 4.9975843 3.9762857	2'-alpha-mannosyl-L-tryptophan is a C-glycosyl compound that is L-tryptophan in which the hydrogen at position 2 on the indole protion has been replaced by an alpha-mannosyl residue. It is a L-tryptophan derivative and a C-glycosyl compound. It derives from an alpha-D-mannose. It is a tautomer of a 2'-alpha-mannosyl-L-tryptophan zwitterion.
22860547	0.7626586 6.3988495 -1.1545734 0.27125293 -1.072731 -8.935073 -3.1909182 1.2267436 5.4291215 3.652063 1.0323496 -4.8897843 -3.0220938 6.583969 1.0612972 0.4859367 4.2928333 -1.3929439 -12.66666 5.3163815 -1.9504545 -6.684617 -6.241638 -1.8045577 -4.762312 0.92972404 -0.0908246 4.085988 0.23664573 -3.7946806 0.9673132 -0.46019673 2.8427606 6.01861 8.284322 1.0377719 -2.1905737 2.8708346 -0.6627133 -1.7082117 -5.0257516 2.1730013 1.5377973 0.8793073 -2.7153535 0.69934475 0.83857065 2.125891 -0.61511904 5.4182324 3.5322018 -3.463464 4.390952 0.60576427 3.7563717 -0.29014578 -2.230415 0.69869846 -2.8293486 -2.2817857 2.9093163 -2.711801 -0.22910303 4.6011915 -3.132426 -2.2943828 1.3829093 5.209685 -1.9261708 -2.7277184 0.17966488 2.5330713 -4.995536 0.60492975 1.2183317 -3.2973523 -6.0384164 6.309738 2.8309224 2.8497543 -1.7567472 -5.127701 0.66122514 3.2283201 0.20633388 -1.3319039 5.852578 0.66410303 5.1115165 -4.706057 -0.88153094 -0.18025973 0.5771703 0.059813976 -2.7872396 0.877991 3.5773084 0.2690513 -0.9153027 -3.3345664 2.675179 -1.646429 -7.679105 -0.56394875 7.0040865 0.9190512 0.91454995 0.3404922 -0.65077066 3.5417178 -3.5705287 0.34556252 1.930482 -2.489313 9.125053 -4.773201 -1.2353438 0.6596656 6.1684165 3.7532036 3.9102879 -0.6881522 -9.225975 -1.6139266 4.1543093 -7.679824 8.645675 3.9993927 -4.313239 4.8636727 1.1375519 2.8257756 -7.1239676 6.027096 11.984542 1.6667286 5.4079623 0.5319193 6.564411 7.9614086 -1.2070854 -0.55038905 1.3169477 2.2973144 9.938955 -1.2182459 -5.6196504 9.704369 -6.2143083 1.6541196 6.4315953 1.7776507 -9.475022 -0.8183184 -1.5802718 1.7394238 10.329462 5.0345764 6.701724 -4.000849 -7.1685367 -0.87941104 -7.5792828 -0.41035753 0.366736 -3.6305118 14.4122925 3.9885235 -5.352558 -2.5244908 1.6846573 1.5057442 6.16007 -2.2180424 -0.045577586 -0.027122498 5.6348343 5.6233788 1.7259879 4.560021 -3.905902 -0.4947951 -4.5068483 -1.7132512 2.1601992 -3.237553 1.7890127 -2.8649187 2.0081413 -1.2136803 5.306812 2.4047499 0.82928395 0.8802516 -1.3415434 5.986181 1.0530205 -1.1629149 0.81416416 1.5131856 1.478992 -2.7572582 2.2558258 5.3304505 3.3040748 1.431922 0.83199406 -3.8899937 2.2888803 3.6717222 3.5368567 2.5373733 -1.5735911 1.0246952 -0.972623 4.016965 0.878129 1.4605409 0.12167774 -3.615118 -0.1263629 -7.637672 -0.98236203 4.119655 -4.6570463 -6.0281377 -2.999507 -2.5804472 1.1895936 -2.1581748 2.0270832 1.8519433 2.4515758 2.012371 -1.7885838 1.2764261 5.836636 -0.03255105 -2.1850922 -3.627879 -1.9197165 -4.193624 -3.5855649 1.4436349 2.6688745 -1.0603204 1.1021978 -0.87883836 -0.24197738 -1.7552056 5.1210136 2.6909754 -2.8013482 2.3527467 3.1958177 4.3280067 1.2959136 -7.952501 -3.6232624 -0.09256078 -2.9357584 -3.1299663 -1.759393 1.8536159 -1.447048 -2.6782818 3.0752723 1.3564112 2.9345603 1.5669457 0.5632217 2.3085027 0.811581 -0.19594742 7.8156424 4.335279 2.4526212 -3.6197252 0.5246058 0.7985934 0.40703008 -3.4940886 0.6758371 0.7123568 3.9295743 -6.9874735 -3.6923761 -1.2471853 4.4206243 0.4952037 0.32934937 -4.169096 10.310059 -1.1416123 1.1604471 -8.492067 1.4699993 -0.92791945 2.061353 2.2749906	2'-deoxy-5,6-dihydroxy-5,6-dihydrocytidine is a nucleoside analogue that is the 5,6-dihydroxy-5,6-dihydro derivative of cytidine. It is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It derives from a cytosine.
5281293	-1.6439538 4.342302 -3.034661 -1.8237456 0.32298976 -7.1791954 -6.224806 1.8446491 -1.7134086 0.59255165 7.1265883 -6.626505 1.0651541 10.237654 5.7678294 -0.8136851 4.4981713 2.5177052 -10.357077 3.7397425 -1.5611141 -4.977053 -1.503119 -3.5113618 0.0822695 -1.8519667 -2.3155189 9.08148 -0.13155402 -4.12132 1.2915922 -3.4802933 4.053738 2.171005 2.0004437 3.5682576 2.4013128 2.7971287 0.7102766 -3.3880596 -2.9562004 1.0788469 1.5725443 -5.6091714 1.3589506 -4.139256 7.686092 -5.1988177 0.8699395 2.4594793 6.5985165 -0.62945575 4.169296 4.1138606 -2.1983125 1.4882272 -7.5638814 -3.2694857 -2.9635441 -0.6876114 -0.39227447 -1.3162708 -3.3286936 3.3462138 0.16698971 0.14886831 1.7333726 1.8499489 -1.5374107 2.585873 2.2817066 -1.4172537 -0.32056355 -0.17332742 -0.8896006 -3.1257343 -6.7869763 11.036129 8.497938 6.4971666 2.1764617 -3.1344004 2.2129784 1.131562 -1.306559 -2.2706673 0.8661219 -6.8051014 9.889529 -3.2639723 -1.5983806 -5.8985443 -0.013265355 -1.3291764 -1.896367 2.1558838 0.23528351 1.5212921 -5.3229303 -0.5091851 0.17463456 -7.787518 -7.6297026 -3.3995156 5.0385084 2.6201012 0.9081717 -3.7816737 3.9831336 -0.93709135 -2.152634 -2.4804108 -3.643152 -2.0515902 7.2183523 -2.9485154 -0.084211126 -1.3137798 3.5540407 6.5836716 3.3807569 -0.39507642 -3.8177402 -0.5293273 9.257284 -9.2513685 5.350528 5.297414 -2.319647 2.4067621 2.1865237 0.05652704 -8.478623 -0.38934612 9.6355915 6.1101804 -0.7883667 -5.515678 1.3765776 7.5273933 -1.4710934 -0.044219524 -0.26549158 4.4353347 7.870744 -4.8288336 -1.5076855 0.29795852 -7.554055 -0.9980712 6.9991918 -4.3681006 -15.234407 3.4030476 -1.5266039 0.657173 4.07117 -1.3680158 -0.7542683 -7.4092736 -1.714967 1.4634725 -1.1222471 -3.2602732 6.859523 -1.4697074 9.8365555 4.9665895 -1.4176089 -6.024307 -1.5334771 1.3524239 6.1218452 -2.3725607 0.52981824 -1.4108818 3.1838067 -0.5222168 -3.3872654 4.324705 3.1086311 -1.2190535 -8.293213 -5.120673 2.257959 -1.3885018 -7.6038103 2.919459 -0.23087037 0.28816813 5.0561414 -1.5069165 0.3902595 0.0848681 -5.4670696 -1.251999 6.3813515 -2.7339244 -0.2254121 0.20096868 2.1392252 -8.286913 2.1904898 3.6781912 1.5108669 -0.36920226 -0.2871006 -5.0835342 5.103461 0.92020166 0.49247736 6.7761145 2.4412913 -2.2603977 4.290953 1.128611 0.5753068 2.2127173 -1.8789847 -2.2781298 4.3637676 -7.5453835 -5.3935037 -2.6739457 -5.3546014 -2.2184718 5.5499687 -4.6584344 3.0049825 -4.4500337 5.29471 7.144845 6.5254135 -1.0572033 -1.8558264 -0.87342554 -4.6625905 1.2957512 -0.9579247 -4.067197 -0.6919108 -8.663568 -7.6976714 0.34857586 0.9796356 -2.3127415 3.3386042 0.08333462 -4.9463058 0.6768298 2.8290262 8.408554 4.817218 1.0843267 -3.2422783 -0.20286086 4.6236897 -4.848532 -1.400508 -7.413984 -0.8679883 -6.561297 -5.3299255 1.9273931 -7.7925596 0.00828284 -0.7980599 2.036422 1.4080971 4.9950147 2.5240128 -4.134381 2.2171974 9.583916 7.398112 -2.9908917 4.063378 7.182776 -0.3319232 -2.0818748 -12.483499 -5.4603195 -6.585505 8.708138 5.355013 -4.859847 2.2614 -1.412836 7.1268888 1.1968446 -0.064019844 2.228376 5.9454203 -1.5468254 3.93372 -4.6286144 2.3738194 -1.4973779 1.4116743 5.5506597	4,5-methylenedioxy-6-hydroxyaurone is a hydroxyaurone that is aurone substituted by a hydroxy group at position 6 and a methylenedioxy group across positions 4 and 5 respectively. It has a role as a plant metabolite. It derives from an aurone.
45480597	-4.99703 24.352135 8.74223 -6.2512193 -5.9838448 -42.380733 0.34719712 -0.91282403 20.410603 6.6565375 0.36841792 -10.340166 -22.944069 14.651609 7.6522775 -1.6270474 11.4389925 -13.192209 -53.976486 25.974226 -15.319556 -32.226562 -23.572884 -11.8701105 -18.230768 8.608157 6.265878 14.926027 3.1529253 -12.655951 7.9648466 -10.415581 2.4199007 19.213017 37.24914 1.9864242 -10.285039 23.210175 -1.3515632 0.5412621 -25.369879 7.6771607 -2.0238495 -1.2139962 -8.114464 -1.1535634 -3.845983 17.144142 -7.660319 43.781185 15.261128 -5.649274 18.041653 1.8653913 25.08787 5.023508 -4.107015 24.872849 -7.686475 -5.343442 9.051063 -18.909744 4.92878 20.795835 -12.286796 -4.712976 14.538398 9.283274 -1.7943157 -13.266402 -0.9964104 12.436118 -17.83763 7.171861 0.6791294 -10.409433 -29.09986 26.463028 0.05988831 8.851846 -20.806747 -15.247491 -6.631455 7.4529247 14.320149 -8.946321 20.2403 7.5152435 22.23855 -6.3242865 0.07013017 -7.1173363 -4.1518116 3.953968 -1.7877145 -2.152696 13.028879 5.85129 -2.8466647 -6.7904544 21.448927 -3.7375777 -28.246521 -5.630783 21.138584 7.6807103 -5.713874 10.581953 1.7512491 8.132818 -13.918484 8.1573715 8.298229 -5.1312075 33.529278 -19.156702 -14.947813 11.421507 22.27773 14.961705 14.97297 10.284869 -29.05407 -7.2491446 11.754745 -37.243507 29.054525 22.493336 -27.321411 14.140936 -0.32638776 8.974903 -27.546738 30.148943 47.809166 6.0945044 8.777211 -5.6731877 35.692505 25.16538 -17.732433 -1.8411123 8.509006 11.381082 43.50847 -21.256092 -15.387996 31.84273 -22.62542 3.9868736 14.993546 11.059637 -22.212053 7.86646 1.5145795 14.164 41.208492 23.703922 36.308113 -10.886052 -34.091846 -0.28385463 -16.30115 -1.50201 9.951876 -4.6082907 58.642673 9.522378 -19.380514 1.4460679 13.719487 21.12256 16.771431 -8.806014 -9.019001 5.6341634 30.820791 29.556084 -10.056242 -4.0334706 -22.900667 -1.3362212 -24.892881 4.4895344 5.565775 -5.6221213 8.701466 -12.211068 11.516421 1.4986224 14.632185 15.275725 5.018895 12.564421 3.683109 16.51984 10.938826 4.356457 5.3680663 3.079688 4.690528 1.7308573 14.428916 28.297836 14.907601 -2.8411763 -3.813256 -2.8657455 0.019582164 16.4427 10.625151 -3.8521938 -16.722967 -7.3294783 -7.7751503 15.34637 -5.1239223 1.0054573 12.818049 -11.461435 -2.8756921 -3.3957002 0.6307982 24.40126 -15.617739 -20.639456 -18.71793 11.454801 5.4995093 11.213499 2.5070975 6.8249807 5.976925 2.5717103 0.8383903 -2.1379583 22.551516 2.7187057 -30.061476 -17.893612 -6.8950515 -4.9624343 -3.373649 -3.1797664 24.031807 2.8052068 -1.7234575 -13.097133 -6.7800984 -3.7206538 12.824078 7.5055437 -13.114577 14.960428 14.885535 13.270277 3.0138185 -29.946365 -11.882406 10.915908 -15.907361 -13.393094 8.628057 0.29634765 5.9550548 -8.782007 16.743534 6.7099767 20.521765 -7.8145156 4.1467295 2.8560264 -6.598322 0.055814028 34.264893 34.289734 -3.7929504 -14.769218 11.745509 11.277972 0.9408686 -3.813158 5.2158327 2.572773 23.26973 -17.588928 -18.654915 -5.19523 26.64265 6.706666 9.493233 -16.915705 41.146492 -8.734925 4.164712 -34.74784 -6.5983667 -12.421723 20.038334 10.38329	Beta-D-Galp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo is a linear pentasaccharide consisting of a beta-D-galactose residue, three L-glycero-alpha-D-manno-heptose residues and (at the reducing end) a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo) residue linked sequentially (1->2), (1->2), (1->3) and (1->5); the structure is that of the pentasaccharide epitope from Haemophilus influenzae MAHI 4. It has a role as an epitope.
7311724	0.28784177 0.56193095 1.033215 -1.9944252 -1.6986575 -2.914682 -0.13185917 0.6551916 -0.8305076 0.6708171 2.3517225 -2.0050635 -0.085306145 -0.9915941 -1.310353 -1.1132216 -2.283491 -0.17330381 -0.99121344 0.33914486 -3.5248804 -2.0795798 -1.9173934 -1.8336871 -0.71167976 0.97296077 0.89421445 0.84332967 -0.16149388 -1.7052919 -0.20810948 -2.9268053 -0.61140835 1.3526772 1.9164653 0.7380314 -0.22681499 0.6846078 0.2689941 2.7522526 -1.0737343 -1.9732877 -0.500104 -0.26925614 -1.2075552 0.7534521 0.71562564 0.37300885 -0.9840424 1.3667674 3.2832875 -0.0901099 0.9681523 1.1883645 1.1235714 -0.1703659 1.6439449 -0.4917655 -1.1130116 0.054922923 0.1816014 -0.7116762 0.62089765 1.1227812 -1.3019089 1.0282928 1.3487983 0.27176774 0.607068 -0.5324316 0.3027753 1.79057 -1.8957207 -1.3171439 -1.8081813 -0.4021181 -1.7186663 -0.39524576 -0.4410377 2.1240115 -0.9854389 -1.3390263 -0.73907334 1.0031871 0.82960147 -1.7190146 0.17672265 1.8502147 -0.09753004 1.4681745 -0.71512175 0.26026195 -0.8897023 0.5165634 -1.8953164 1.5764635 0.27466452 0.30364966 -1.3731555 -0.4599592 0.773076 -0.37210348 -0.93183315 -0.892662 -0.77423936 -1.1127565 -0.4768592 -0.95832926 -0.55454063 0.5484297 -0.65060586 -1.9875367 -1.1731068 0.7052197 1.5686644 -0.25405225 1.0433195 0.010936484 1.459475 0.5035523 1.779655 -0.64863753 -1.2836338 -0.49528888 -0.072645366 -1.534493 2.5019522 2.604986 0.28351957 -0.70464766 2.2595606 -0.08614196 -1.9364444 0.58794755 0.42994782 0.5454312 0.44565088 -0.3993176 3.0291452 -0.57772493 -0.4357017 -0.5801534 0.43391636 2.1763716 2.1017847 -1.8655425 0.60912275 1.1839625 -0.042269662 0.21922812 -0.4907828 0.7141435 -2.776533 -0.61890066 1.2643129 -0.43828207 1.5705152 0.6022394 0.6810652 -0.02834712 -1.6686201 0.99501354 0.011408761 -2.2234993 -0.013857607 -2.6373067 1.5394641 0.75459224 -1.9926149 1.1772047 -0.33975676 1.830739 -0.023416907 -0.17484923 0.36414123 -1.2057523 1.9264995 1.5913012 -0.6222135 -3.3079371 2.307011 0.5901887 -1.0642653 0.64948535 0.40003192 -0.80129087 -1.6022441 0.9629352 0.9713365 1.9434539 2.0812833 3.1862547 0.1358991 -0.98046625 -2.0245514 0.19746251 0.37423244 0.8737398 0.656119 0.026299179 -1.9250789 0.5987548 0.65628165 1.5935923 -0.7112392 -0.12121702 1.5004178 0.36359853 0.9611896 1.2306938 -0.29127976 -1.0365281 -0.7885318 0.3239665 0.60431075 0.42920506 -1.5959618 -0.42860094 0.61396456 0.5731775 0.38456064 0.80983895 -0.9168841 0.427504 -2.523542 -0.4021515 -0.39300323 -0.11977148 -2.1389136 1.6067562 -0.17281649 2.0015883 -1.5726897 -0.6629149 2.1729565 -0.7473813 1.3089762 -0.61260813 0.431912 0.73040754 1.2170163 0.9190175 -0.36003038 -0.552729 0.76142627 -1.2873214 -1.0908004 1.4309442 -1.8906419 0.51012063 1.8329705 0.97554994 -0.1489365 1.341595 -0.43732888 0.11329162 1.0665644 -2.099982 1.5021715 0.26691827 0.8022666 -0.44758427 0.42536974 -0.16980182 0.2702312 1.3016746 0.9936387 0.37752786 2.5649846 -0.42093354 -0.5210095 0.10813381 1.2102649 1.8692045 2.3706164 -0.8627544 1.7640604 0.12314187 -1.7232943 -1.2157634 -1.0583336 -0.12013912 -2.0496325 0.020466816 2.3343077 -0.11587393 -0.61921567 0.30654722 1.1028624 -0.102045305 3.8640459 0.7085694 1.3772434 -2.4506211 -1.0144166 -2.223427 -1.42883 -0.023785174 1.9617966 0.42593306	L-alanine zwitterion is zwitterionic form of L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-alanine.
102515149	0.19209896 7.645344 -6.668757 -21.199846 -9.909746 -7.407472 -10.144244 10.5855465 -9.615502 14.443814 14.072451 -16.06333 13.416794 12.133242 7.320245 -16.36381 9.555464 3.8107514 -27.117537 -10.4175005 -1.2059568 -11.207886 -7.4671245 -22.220304 -7.024133 -1.7568942 5.3721633 35.498028 -12.48384 -15.617901 -4.197373 -1.0292197 4.840561 6.1520133 18.621365 13.888815 -2.4366941 10.528658 -0.58330905 1.9220659 11.473054 -9.4506035 1.5083497 -17.800106 -17.537622 4.259267 2.800266 2.835496 -2.1602325 11.697418 16.82189 -5.890301 16.371016 19.831438 7.398251 -6.830996 -6.605517 -9.292852 -2.6947558 -11.589389 6.8128257 -13.5085745 -0.9408031 21.642778 -8.668552 9.067146 5.2336845 -2.9445035 12.260838 2.6060421 10.205477 8.296982 -21.36195 3.1187656 -7.767441 -0.45500985 -13.913284 11.472972 13.158459 -1.2016544 -11.875284 -1.0136611 -2.9400058 10.998109 3.1896846 -0.20907113 4.971048 -6.6175823 19.811195 -7.7046213 -3.1870008 4.6905775 17.403131 1.3815074 0.03871584 2.0422306 9.358852 2.1719267 2.7338667 0.27446407 2.7334898 -4.2435703 -18.659159 -10.3511 -5.8596187 9.617116 -1.6187185 -4.097231 10.839569 9.271079 -8.38257 2.4592025 -24.377544 -5.1859345 -2.5966241 -9.21356 -7.1109543 6.429679 12.326941 27.86753 19.943213 3.0400774 11.46923 7.199406 7.0363045 -32.39323 19.634918 19.552872 -3.0824525 16.1603 17.5116 -6.363054 -21.335772 9.553983 22.12543 -2.0212817 -2.5891347 4.76945 36.3994 20.196972 -17.752802 0.3745156 -4.52578 15.883957 16.00695 -47.088825 -8.125134 6.157267 -28.74075 4.433125 -5.123014 -5.058906 -38.33536 15.230996 6.799184 -5.666314 13.942296 23.504045 28.754671 -15.9266 -26.415976 9.289332 -6.996754 -19.777441 9.143447 -2.7745965 7.8709025 21.857082 -13.232908 3.3706386 5.8080516 18.243227 -0.77883595 6.1125245 -11.122416 -9.174646 25.326252 17.396204 -15.83964 -12.473288 5.2211466 -0.09296092 -17.470911 -3.1085455 17.669012 5.5053854 -14.233359 7.4495187 1.176861 6.602689 3.2650824 26.146564 6.8818674 -9.614342 -1.8057218 0.82503605 14.946689 1.0046467 5.212265 9.138317 -2.3183112 -5.0021534 10.147454 12.118495 -2.313296 -4.495113 5.816514 -11.001005 9.957707 1.1423522 -11.158861 13.592501 3.0496461 -16.267754 10.731071 -5.952188 3.9796407 0.4728791 16.479687 -6.0557885 -0.3756265 13.017889 -16.3896 8.061199 -31.43554 11.34254 -2.3332603 2.938431 -0.44242156 2.7175274 4.457603 8.863255 -6.478293 -15.132173 7.4969835 1.5503455 7.4587574 -10.525373 -5.877768 -15.888874 -5.578233 2.0274026 -4.234389 -7.5511856 -4.2411895 4.312899 2.4000952 -1.2992666 -10.244938 17.020277 9.493214 1.227451 3.351329 1.840773 2.3447564 -7.3092966 14.401928 -13.795259 -5.8249965 -9.597844 -3.4141982 -24.340305 -12.57469 3.5821729 -0.19277313 14.471233 9.870764 6.8276277 8.543877 -4.0600452 -8.869622 -5.8192425 8.658926 12.645464 6.107624 13.7563095 1.5379915 5.7112203 9.721403 -3.702837 -27.037964 14.408735 -15.424928 0.8904662 16.700022 -4.127437 -2.7640212 -3.1614456 25.385323 15.733371 15.89015 10.157408 15.663223 3.112938 -0.14585106 -16.934263 8.465458 9.301534 5.813906 9.352344	Omega-hydroxy-beta-dihydromenaquinone-9 is a member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated and one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has a role as a bacterial metabolite. It is a member of menaquinones and a primary allylic alcohol. It derives from a menaquinone-9.
25200810	-3.4396296 9.652697 -2.7177627 -7.6602535 5.840782 -13.944967 -12.149988 9.813829 -5.789473 5.090292 11.499159 -11.67759 1.1545914 13.454358 8.873122 -9.577774 -0.7996584 1.0515773 -17.248758 8.664923 -14.035951 -4.0467157 -2.7854886 -13.909255 -0.2737174 -2.1383622 -0.42197704 11.168604 -10.589573 -5.4104705 -4.6278 -1.9418721 3.941306 6.430292 -0.8996146 8.263646 2.6554112 6.6404524 -0.18964176 -1.7848865 -3.4753537 3.4239235 3.997613 -2.2473562 -7.935034 -5.89222 14.9379015 -7.343393 -4.600624 8.995522 11.598092 2.9400022 9.540719 9.016481 -3.6830788 -0.6743589 -7.2883787 -7.945281 -9.704033 -1.3802507 -0.91778654 0.19243136 -3.3299022 -0.006961163 -4.903901 4.884103 -1.5389458 -0.81564444 0.07712189 5.655867 1.2182401 1.0891913 -3.7174356 1.6830449 -6.675152 -2.8111773 -11.797297 12.472267 10.983356 13.918938 4.339767 -8.34528 2.0750833 -0.18037394 -3.6874561 -0.6840224 -0.97872937 0.34007043 12.681945 -3.6217315 -3.6337886 -10.298212 -3.7828493 2.6557026 2.1605704 0.93593365 7.0820193 -3.3434832 -10.713132 3.2982666 -7.8038096 -3.2117677 -11.582384 -3.1073418 5.9237847 1.2590101 0.37519795 -11.492066 3.776834 4.7275987 -13.355274 -6.0022182 -7.578967 -6.068286 10.505967 -4.284614 8.982164 2.829302 1.2087114 14.217984 7.989414 -3.4242284 -13.240123 -6.9947963 16.638784 -11.330626 13.578606 7.8866186 2.325149 2.2787979 11.012908 -1.223927 -8.802944 5.755968 9.221852 5.063497 0.08666531 -10.935657 4.468997 8.190331 -5.9632506 -0.21869561 -1.0983447 6.922694 19.830042 -9.682862 -3.3670912 4.9060926 -10.866561 2.4107838 18.643118 -9.972131 -14.277468 -2.377404 -3.3915327 0.49673826 6.0809627 0.19729133 4.477045 -10.71928 -3.249543 -0.15960014 -10.377198 -1.5027446 10.482698 -7.8658013 16.86377 3.9421937 -6.055185 -4.7505975 3.1707075 -1.5443051 12.931266 -3.4163582 4.9038687 -5.7682467 10.526743 2.1600018 -8.2177 -2.3458102 11.928733 5.025867 -8.244255 -1.8792564 8.385022 2.8201134 -9.400559 5.734231 -2.3208978 1.0548103 16.862337 0.09999162 0.4897139 -2.2517624 -9.757694 -7.3225427 4.1385865 1.3441328 -1.8375875 -4.1849346 -2.3372128 -20.731932 6.3829103 7.611019 1.4028988 5.3413014 -1.3970809 -0.79521495 12.864528 9.632428 -6.194686 10.896967 3.2907295 5.764107 8.780259 4.585764 -5.959335 2.633721 -3.6531265 -5.381352 1.5439001 -16.388182 -14.796215 -3.1587 -12.101221 -0.8022701 14.164426 -3.4071848 2.702231 -4.4693418 -0.8836876 17.783321 3.427673 -5.200903 -3.2559156 0.9389007 1.0628381 0.0839631 0.37199414 -0.37035173 3.5059245 -10.022712 -4.659003 -2.0496664 -0.68447083 -2.9658654 11.370109 -2.6230645 -7.147349 3.4242618 1.5815811 10.690165 9.023989 -2.9458575 -11.796454 -0.05803287 7.5465217 -10.419142 1.6041455 -12.323802 -0.5950077 -7.238785 -7.346281 7.622631 -10.218969 -4.1141367 -5.9449434 5.922262 1.1315295 10.23054 3.4537213 -2.724036 3.7136693 18.732555 22.340021 -8.504321 7.5817156 5.616013 4.0325694 -2.3552241 -13.195765 -14.56004 -10.006898 13.3942175 12.804414 -7.925178 11.769338 -2.7124379 12.427881 -1.809514 10.1781435 0.19231933 12.79678 -4.7978377 3.5695915 -6.741244 2.0744698 2.3460588 3.6564243 7.0135174	Oxidized Watasenia luciferin(2-) is dianion of oxidized Watasenia luciferin arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is a conjugate base of an oxidized Watasenia luciferin.
61996	0.98987436 6.2734065 -1.526472 -4.2390847 1.2145491 -5.820244 -8.65019 3.7815056 -9.008499 6.1435485 5.191818 -4.9687376 -0.47793528 6.5847664 2.84097 -2.864703 5.1118784 1.1561565 -7.2621126 5.579556 -6.574891 -1.4424503 -3.7093396 -7.731277 -0.14651516 0.42755565 -0.804453 8.374773 -1.7569306 -7.8084764 -1.4415998 -0.7597145 -1.7695075 4.1614156 2.771145 2.6932616 2.753117 6.764396 -2.7070563 0.13464162 -6.2363744 1.0460296 7.033495 -2.2145326 -4.562179 -1.874543 6.2423844 -4.761459 -1.4216939 3.0744774 7.820506 -0.57557917 3.8794506 0.4961257 -3.4102201 -0.51610327 -1.8913072 -4.2823305 -6.4859095 0.8161443 0.7868463 -1.6831739 0.23698331 7.6553655 -1.4811668 4.12133 -2.9311278 -2.0971372 0.05491142 1.2157967 -2.4480796 2.711001 -5.012165 1.8675184 -1.1808394 -2.4421268 -1.1830949 7.947538 5.1660123 6.8896627 -0.98907393 -2.912928 2.1564262 3.4610949 -0.33697274 -4.688929 5.6801662 -2.5662413 9.961175 -2.107925 0.33933273 -3.1247895 -1.8038743 1.371634 -2.102662 3.2459753 -4.178058 -0.5988688 -4.608564 -0.19740236 -2.0209763 -4.622873 -5.6974573 -2.407546 2.345404 3.2300382 0.32946062 -6.3393974 -1.5199515 4.6625447 -3.6628096 -3.8083625 -6.7002854 -3.2709186 7.3953342 -6.1752176 4.461286 5.200484 0.725873 6.7456775 1.0545255 0.42158422 -5.310458 0.028952803 9.113006 -10.845435 7.2245045 7.126733 2.264907 3.288686 9.372074 -0.60531795 -12.12168 6.8447323 7.773179 3.149198 -0.8690635 -4.1200686 2.853526 3.732447 -4.497563 1.8303111 0.73915446 2.84375 9.271058 -5.4347405 -1.994692 4.575432 -6.5381045 3.3638651 8.18634 -6.643187 -9.685876 2.1049538 -2.2687404 -2.3128123 3.6211572 0.43045193 5.2286115 -7.7939606 -5.1393375 -1.4230359 -8.190873 -3.1294222 1.5139666 -3.0895286 13.26971 5.6901474 -4.431941 -1.3809993 0.4858343 -0.08741793 6.878852 2.0936136 2.706201 -5.384413 5.059508 2.688992 -10.496081 -2.1997015 8.491052 2.2795806 -6.4087653 0.6756958 5.0749235 0.48324615 -6.5514517 4.7034817 -2.9862728 1.1281735 9.299621 -0.6871232 0.043584127 -3.1780965 -3.4661005 -2.577531 3.5733204 1.8421651 0.32009917 2.768056 1.6383398 -9.265949 1.2438025 3.4616933 2.6407359 1.3209007 3.212709 -0.9905123 3.6674895 5.4212093 -0.16916656 5.4704447 3.6540725 0.03449615 5.763397 1.1106954 -3.171098 -0.33623716 -2.2098932 -3.2490923 2.8411336 -7.7931414 -6.1861634 -3.3043625 -8.805321 -0.18008038 3.3819468 -1.511306 -0.49475014 -1.0851848 2.064166 5.1785545 2.22643 -1.5682981 -0.8514528 2.2406936 -1.703345 0.1973396 -0.22233929 -1.9929172 -0.4856019 -4.9554267 -4.4658866 0.4475693 -3.478118 -3.7804189 3.325908 0.6170752 -7.3366656 1.3511652 5.0833464 5.824732 4.7994843 0.11982645 -3.4396014 1.058409 5.4518886 -5.082645 -0.5499153 -6.4071727 -2.2807086 -0.8626792 -6.858031 1.2535331 -5.2201114 -1.2756886 -2.6547112 -0.5979965 3.4093251 6.250842 -0.6489855 -3.3355265 1.4003218 6.1128573 11.16516 -5.603994 -1.3473182 2.4141262 -1.8633814 -2.795668 -9.551806 -7.306604 -4.255934 5.488784 2.5473604 -2.0143907 5.6682906 -3.0852408 4.882469 0.2862117 2.0014403 -0.007693015 8.961135 -2.8153136 1.8068218 -7.6448326 2.383369 0.27909413 0.5938631 5.855996	3-methylfentanyl is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist and a sedative. It is a member of piperidines and a monocarboxylic acid amide.
121225538	5.4418864 8.579076 2.9083502 -5.0541515 6.5031185 -8.505721 -2.396537 7.506595 -2.1813672 4.775985 8.3741255 -10.4280405 -0.33124396 1.9381589 -0.49103802 -7.088271 -2.335526 4.3650703 -17.861921 1.9913876 -7.125096 -9.616602 -4.2097363 -11.706527 -8.472583 9.608593 -0.5245899 12.573372 -6.7772775 -10.636858 0.38526803 -6.2564607 -2.718943 7.312952 11.099942 6.515884 -5.5498185 19.04597 -2.1531184 5.602468 -6.0731497 -5.134469 -2.3519979 -4.3278365 -13.518257 1.8045632 1.1690189 2.30049 0.25833946 6.1689115 10.752447 1.1070123 9.244837 3.8923104 10.103291 -8.163742 1.8125937 -1.033267 -3.3075898 -5.944885 1.0185196 -13.385788 4.433983 13.771028 4.741281 0.5679633 2.351754 -2.3876255 6.5738206 -4.244427 -0.61025465 1.6432811 -8.44566 7.6127295 -0.23884329 1.7647094 -8.518305 8.206663 1.6637801 5.2086444 -7.129861 -2.9117715 -0.8164575 6.251313 1.5755341 -1.1152301 9.192508 6.142694 15.727725 -6.3026643 -0.6235019 6.5513964 7.6978517 -2.794636 -2.6955266 1.2541854 7.375352 -0.69906396 7.361114 7.2160673 7.757223 4.9114685 -6.4985213 -0.9057384 -11.125559 4.0864935 1.8344179 -3.1655746 5.699356 14.19652 -8.008244 3.1535833 -11.619766 -2.1526775 7.945594 3.9498382 -2.6900535 3.2529013 7.6331205 10.013507 15.330763 2.8331952 -12.5671625 -0.39145416 5.3379993 -24.737394 15.029457 16.090054 0.37290096 11.773425 12.761978 -7.46256 -8.188179 8.079328 12.375834 0.84643775 7.1145573 4.216458 18.699492 3.4184246 -8.338315 0.9515141 -0.6059196 6.6956735 18.23076 -17.379108 -2.955864 17.049389 -11.759818 2.5128136 6.696321 1.595077 -14.013228 1.8749505 -6.46699 7.4612722 8.766872 15.9617 20.876503 -2.955548 -13.618317 4.9648037 -10.250603 -9.500326 11.653726 -2.0161536 11.3695 12.253716 -7.8150587 9.346624 9.432961 14.563638 1.7172744 0.8869217 -3.9923828 -0.9709841 21.318197 8.376186 -9.778556 -14.388354 0.22094482 3.6161358 -8.354259 -3.9436216 8.77286 4.4929485 -3.5853133 1.5448345 5.006857 8.262269 6.293511 17.559118 -2.4763856 -0.50416535 -0.5411155 1.5225717 0.57281166 7.7630405 3.3689747 2.5052023 -10.068981 -3.1436303 4.2352333 6.197088 5.6711483 -5.2097263 -0.31426725 -0.6212789 1.5482388 4.381686 -4.3188643 -2.9140391 2.2288198 -9.619394 -3.7866294 2.4771352 -5.9559083 0.8150697 13.315698 -4.513024 -3.6565406 5.385333 -6.064598 5.592769 -19.99986 -3.1339307 -8.494658 0.26386717 -3.2520618 7.026461 3.2734513 5.426304 -4.747856 -7.7053194 2.972203 0.6271769 16.210196 -1.168216 -8.532617 -2.3395307 -0.2189406 -1.7043507 3.9494007 -5.0931816 7.713339 2.972589 1.932517 -2.0163934 -1.7853751 6.9614916 5.410445 4.067668 0.1628392 2.0510557 1.6924721 0.040217206 6.22791 -11.419216 -8.675942 -6.2334223 3.6133654 -7.8746386 0.008870184 -6.7875605 10.876796 -1.1003448 1.5159132 -7.099125 9.539085 -4.6643414 -5.7260814 -1.0746766 5.3669386 0.3618604 8.462457 14.845888 -3.1688638 -9.67658 7.7650127 -3.336513 -1.5639656 -4.42829 -5.3379316 -1.4998178 11.276482 0.53269595 2.8481672 -3.4722857 8.78717 3.5998354 11.725597 3.5591135 11.051412 -3.374641 8.0610895 -11.315835 -0.23374876 3.5849373 5.853016 9.219108	1-O-[(9S,10R)-epoxystearoyl]-sn-glycero-3-phosphocholine is an lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine. It is a lysophosphatidylcholine 18:0 and a 1-O-acyl-sn-glycero-3-phosphocholine.
480764	-0.36889005 4.621483 -4.0627027 -3.7261677 -1.1474209 -8.557868 -4.7959685 2.2411036 -1.7596965 3.2135127 7.358657 -6.9386435 2.8248 11.553492 6.294554 -0.9571111 6.750765 0.36931252 -12.300664 2.3050344 -2.2158403 -7.274064 -1.5695692 -7.4808626 0.44054043 -1.5698293 1.6887629 11.925201 -2.7577431 -1.585238 -0.53479475 -1.3829156 4.6748853 3.541018 2.713667 3.4415214 2.3627968 1.8577551 -0.13719861 -3.8042612 0.06979695 1.6547476 1.5003135 -7.7847333 0.04957968 -3.573748 7.8363876 -4.537544 1.5527196 6.984202 6.6215434 -0.71369326 5.0166817 5.569347 -0.5353732 2.9243295 -7.664375 -4.6597066 -3.5719051 -2.2565029 -0.634446 -2.2211046 -2.6891499 4.3002014 -2.2260194 -0.97342575 2.4207551 2.5079072 -0.32634923 4.2067113 4.214991 0.5842881 -2.4318483 0.801496 -0.5377848 -4.5077 -8.124434 9.4916725 8.815856 4.531343 0.38008383 -4.1661506 -0.7261827 -0.10795731 0.7766156 -2.4308054 -0.50970733 -5.3151627 8.991711 -3.3885136 -1.0679795 -5.5866365 0.9823861 0.5355475 0.34071088 2.666473 2.262531 1.1548598 -4.690576 -1.3535593 1.2913952 -9.153853 -9.860553 -2.9787812 5.647666 3.3316972 -1.6568321 -3.5783985 2.8701127 -1.6352638 -4.172102 -2.4092777 -4.3902307 -2.3964784 6.91926 -6.6127777 1.3924719 -1.7158113 3.4499385 9.179471 4.5715137 0.8092916 -2.283146 -1.8262713 8.566347 -9.490977 6.3627696 5.793001 -4.0162325 4.8085084 3.5244615 1.3317504 -10.405799 1.1065668 12.455842 5.081544 -1.552612 -1.1900749 6.8455567 9.973502 -4.7498302 -2.0214717 -1.7187257 6.908514 9.209893 -10.238236 -2.227021 0.52712977 -9.76081 2.1118567 6.1963444 -3.470875 -16.883427 4.563691 -1.6571724 0.16982763 6.8260956 3.0086455 1.1195853 -9.28453 -5.4634843 2.0747716 -1.219628 -5.720923 5.6360283 -2.3139486 10.419531 6.4436817 -4.2740374 -6.052945 -1.2475259 4.205933 6.2204275 -0.71782905 -0.7958552 -2.4957592 4.911667 3.006487 -4.146129 3.9301543 4.714314 -2.0079026 -11.043214 -4.34085 4.6346226 -2.0823047 -6.0591946 1.5211527 -0.1012827 1.5117277 3.841829 1.6458427 2.31194 -0.059694454 -5.980096 0.22302121 6.7415605 -2.9124753 -0.8129147 0.45935562 2.7252047 -9.628094 3.4139426 4.9260826 -0.06837264 0.035343133 -0.30964696 -4.1370654 5.892724 1.4687066 -2.2277942 6.523596 0.50884676 -4.2052627 3.9550698 1.5939294 1.1755722 1.9397184 0.32644314 -3.356072 2.9890394 -6.6813293 -6.01337 0.599182 -7.4361286 -1.0729973 4.4458723 -2.048471 1.4280742 -3.3610067 5.168628 7.32959 3.3460999 -2.6658518 -2.811366 -0.31310868 -3.091841 -0.6566502 -0.52359605 -5.9771595 -0.13573691 -5.0923505 -5.8057556 -1.194125 0.674131 -1.0631992 2.1892018 0.23453844 -2.1701703 1.7600607 2.351231 7.699303 1.4153676 1.6766105 -3.1604471 -1.5006139 4.312856 -7.4105535 -0.27562088 -4.4835753 -2.0003567 -7.098486 -6.2578144 2.9484777 -8.763265 2.151669 1.2611686 2.4761946 2.2165165 4.571742 2.776823 -3.1089718 1.1592994 11.1624365 7.2899156 -1.6730772 4.06236 6.2486625 2.3901715 -0.26575655 -13.51576 -3.9389935 -6.926474 6.1376586 6.121654 -6.88693 1.7235931 -0.42285147 10.782094 2.7589421 1.8435401 1.1599402 8.710196 -0.041568063 0.52192014 -6.842536 4.1095037 -2.8762116 2.4733474 4.646375	Sophoraflavanone B is a trihydroxyflavanone that is (S)-naringenin having a prenyl group at position 8. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin. It is a conjugate acid of a sophoraflavanone B(1-).
10469728	3.507239 7.5574694 0.5305789 -5.6305466 -1.7684627 -5.305208 -4.8915663 2.8974476 -8.007043 5.6490693 8.268667 -6.354301 3.3621354 2.0584366 1.5249776 -4.1089754 3.6982214 4.6473417 -11.500063 3.0196362 -2.9683652 -3.663051 -0.25087392 -8.753406 -5.166604 5.2151384 3.5911818 9.694707 -4.9161663 -5.899478 -0.2059452 -4.0207715 -2.569393 5.2447834 10.429004 6.6213093 -1.134571 7.454926 -0.72940457 5.043057 0.22894837 -5.4987693 -0.6232549 -0.48272812 -7.7931275 2.4433916 -1.0422562 1.8929639 -2.116354 3.4003987 6.44324 4.771912 4.935507 5.197604 1.6447246 -4.2591233 -1.602814 0.85721385 1.3720644 -4.466754 0.290383 -8.059386 -0.1709401 9.26492 2.7754948 0.2586296 2.1936276 -0.15968558 3.8634193 -6.3607225 4.209709 -0.47541553 -4.613405 1.732012 -1.2129743 1.5565071 -3.6538737 6.181911 2.8493538 2.4244826 -3.9315772 0.20992476 1.7150146 8.32705 1.7316477 -1.5320771 -1.5362177 -0.42335877 9.424042 -5.569203 2.8421795 3.1774387 6.4462543 -1.4631414 -0.8480083 1.1489273 -0.78742427 0.4358497 0.5300962 3.4849827 4.344765 0.60055697 -5.42802 -1.8554052 -5.2994523 5.009 -1.9293768 2.150898 3.253309 5.702916 -4.4452596 0.99288464 -9.388508 -4.380775 -0.757316 0.23404685 -5.2276845 6.2192636 4.587266 8.604099 9.837245 0.9178794 0.43746963 1.4403762 6.39498 -13.8753 7.5993443 10.347469 -3.5079641 6.4504757 8.763943 -4.891828 -3.904148 1.9049265 6.799219 -4.709974 2.7552555 0.99521077 11.514111 1.984287 -2.9702182 0.8207332 2.2857032 5.1273828 8.071456 -13.182414 -4.0505157 7.328196 -6.644909 -0.9689946 -0.7308758 -2.5452511 -8.962198 3.426783 -1.1916622 0.2280633 1.1208756 8.582325 12.061975 -1.8127828 -9.189137 5.5927644 -1.0717338 -4.9675117 7.249477 0.7263924 3.8580627 8.388476 -2.6431332 4.6129723 0.014275227 8.2405405 -0.6459415 2.2719522 -2.3827546 1.9641082 11.29694 3.83061 -6.292535 -6.2658024 1.7730609 1.4686495 -6.5958734 -0.066944875 6.1531796 3.3920891 -4.4900556 -1.3881738 3.6416895 6.578741 2.8842645 9.978584 0.48619047 -2.84526 2.816762 4.618623 5.353293 3.3782065 5.4643736 1.6136374 -0.4400718 1.5372381 1.531018 0.39493895 2.1170835 -4.8857327 1.167685 -4.242817 3.629784 -1.8566332 -1.2634897 2.4925246 6.2870803 -7.3912888 3.7644289 -2.7507036 -1.5055039 -5.0036764 6.018199 -3.356112 -2.482514 7.0087986 -4.392235 4.238988 -13.453676 3.2166173 -6.4707723 0.71854836 -4.2421684 5.87185 2.8120131 1.6400101 -0.7572517 -4.0032077 2.687056 -1.4512177 6.662871 -2.6351814 -5.8988705 -5.7813663 -3.2630372 -2.1572363 1.823247 -3.5100436 1.3594433 4.1127467 -1.969454 -1.0397239 -4.317618 7.7622013 7.06253 1.2676876 -0.8282208 2.5886798 2.2510395 -4.864764 8.223285 -2.1458755 -7.590396 -4.6365843 3.6844466 -5.244462 -3.4538941 -3.7107015 1.8857911 2.542414 6.5807724 -3.6819978 6.9058824 -2.5910647 -4.150018 -2.400906 0.285676 1.8344971 -0.12722315 10.12893 -1.638484 0.999383 5.7196116 -4.3157 -6.7763233 4.69659 -2.1026251 1.6399356 6.780298 4.7070665 0.27779976 -1.4195069 6.9837513 6.2549644 5.601696 1.3562536 4.279272 -1.6125324 1.600946 -2.331487 2.000667 1.5134587 3.1819222 2.4618013	13-HOTrE is a hydroxyoctadecatrienoic acid that consists of 9Z,11E,15Z-octadecatrienoic acid bearing an additional 13-hydroxy substituent. It is a hydroxy fatty acid and a HOTrE.
124202345	-1.8155451 2.9694908 1.7694137 -5.9049597 -0.0965485 -7.3357053 0.020446986 1.2739855 -2.1346753 1.7723151 3.2822208 -4.717635 -0.3010431 -1.3976947 -0.0018274784 -2.0644548 0.39442706 -2.6941237 -6.1758347 3.6985455 -5.0122375 -4.9449825 -3.6111248 -6.100862 -2.4278808 2.1064575 3.857141 3.9323442 -2.5579562 -6.2734337 -0.1703634 -3.2864478 0.08183048 5.9005713 3.6119807 4.074827 -3.0102546 4.598217 1.5032163 6.399998 -0.6224503 -0.07672961 -0.5044316 0.8101644 -6.3131795 -0.5141336 0.4557224 3.018197 -1.7960099 6.2586236 4.3271136 0.71298856 1.6702034 4.001124 6.187663 -1.0581977 3.2009528 2.9809697 -0.26734552 -2.063477 -0.46205252 -3.8242252 5.473854 5.0408344 -5.5904574 3.194666 3.4296079 1.9566803 -0.7477526 0.72981 0.82206213 3.6943314 -5.785453 0.17624804 -3.3247015 -0.79214185 -4.969534 -1.2690597 0.12627496 2.301452 -7.4581046 -2.6523712 -2.5113502 4.932499 4.387818 -3.474001 -0.53465444 3.3614044 4.0363946 0.9846647 -0.8012434 1.4091922 -0.18540612 4.7422743 -0.43999073 0.3085545 0.91384137 -0.9991498 -2.1194522 1.2872176 1.965443 2.4189827 -2.7881355 -2.814767 -0.6725137 -2.383437 -3.098566 1.6802113 -0.29959697 5.781766 -4.858679 -2.8656921 -4.7810397 0.54077744 0.36464256 -3.5749764 0.45207456 4.4980583 2.8982744 4.8019466 1.8498447 1.7019647 -2.635677 -1.5181056 3.429078 -5.139545 8.784615 7.2030134 -2.3026793 2.8337128 5.9153533 2.4190671 -5.85464 7.5872793 4.378783 -0.8670102 -2.3307364 -0.5283352 11.277679 1.5297062 -1.7165502 -2.0045137 1.8025594 5.9895816 8.615887 -7.70761 -1.6307465 5.0628333 -5.374395 0.59729636 0.49257204 0.10707657 -4.1651664 2.8769827 -0.31927612 -1.0050845 4.473833 3.3111827 7.477331 -3.0060456 -9.252845 0.56492877 -2.9727843 -5.064007 1.6818265 -4.134304 7.997771 4.2272935 -5.2932906 1.7150805 -0.49416724 4.5748715 1.6456226 1.3994663 -0.62058705 -2.8215396 10.83797 9.179667 -7.425918 -9.017601 3.4877186 -2.2603645 -3.7135882 3.7135272 3.9852846 2.5914764 -2.5803502 -0.17600152 3.403168 3.9146857 5.9807005 4.9295216 1.9768257 -3.499798 -1.5960022 1.4027344 2.0421371 1.9255514 2.499983 -1.4036185 -3.7497365 -2.932951 1.5544716 5.1345367 -1.8423648 -2.0802097 3.6158962 2.1044343 3.096807 2.943115 -0.15233836 0.30198142 0.63207215 -1.6979377 2.8597305 3.6980822 -6.06976 -0.07805765 3.991586 0.18786997 -0.11470796 3.924619 -3.730948 3.7146873 -7.5882473 0.75628513 -1.852049 3.1539984 -4.3296947 3.867187 0.8941725 1.4929425 -6.342062 -2.3515084 1.5774101 1.9791907 3.106978 0.16451335 -2.5361164 0.72710764 3.5476785 1.5072953 0.8631753 -2.211239 2.2177615 -2.9841743 0.8767564 -1.823158 -3.7746189 1.8668251 5.619517 2.2659621 -0.3926959 2.9105015 -1.5595814 -1.1817751 6.1583714 -3.9470804 0.8207078 -0.2905251 1.6361868 -4.9209867 -2.521472 -1.7261562 1.0609277 1.1018435 4.157019 2.8014777 6.5734324 -3.4662507 -1.0902445 -0.28323144 3.488747 5.2607493 6.1072955 0.034364834 -1.27456 -0.6099774 -1.003184 -1.3577797 -4.4218316 0.7471957 0.153925 2.2946773 5.7130756 -0.37688142 0.79338455 1.1359286 3.7860076 0.06875519 9.13763 -1.4877596 4.9687204 -3.413757 -1.1621786 -5.929738 -0.24443391 -0.23453155 5.1544623 1.3265626	N-acetyl-L-methionyl-L-serine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-serine. It is an acetamide and a dipeptide.
49831443	-0.8610374 4.4668555 -3.488289 -2.6793365 -1.4400526 -4.7419033 -6.053315 2.9442978 -0.4068638 0.56329244 6.0750804 -6.765823 -0.056169465 13.230885 5.4602237 -2.212878 7.0825806 -0.65801567 -11.677507 4.6090603 -3.0018945 -4.4181614 0.16997468 -4.289745 0.18523529 -1.7950662 -1.2303076 9.194382 -2.6194649 -3.891807 -0.29878902 -0.0046803877 4.370023 4.018215 2.097487 6.080328 0.7251723 2.010808 0.2881149 -1.6573837 0.3050488 2.5388446 0.3248318 -8.62624 1.6945735 -3.8497145 8.300889 -5.1968594 2.5873528 5.069486 6.4390006 -1.5398897 3.796523 5.5863833 -1.692972 1.1270233 -3.7734718 -6.5225186 -4.9587374 -1.1581247 -0.40096036 -2.0479128 -2.3501024 2.7579522 -1.4515915 0.7741635 -0.08460073 3.9094193 -0.7099534 3.9325845 1.2162588 -0.5287429 -2.1290874 -0.53971064 -2.0475256 -3.5740728 -5.4415264 10.340525 7.8932323 8.849161 0.41150218 -4.520946 1.7243652 1.0215139 -0.77401304 -0.84436023 -0.07243484 -4.4069314 9.087535 -3.8439212 -3.92271 -6.0920157 0.94323784 -0.27409306 1.4377457 2.785057 1.6153337 1.8009906 -3.5556655 0.2935968 -2.7134063 -8.950766 -6.160195 -2.8734486 4.5800567 2.187557 1.2742643 -6.1851554 3.2503266 -2.4755373 -3.3454573 -1.4826641 -4.883901 -2.1412184 6.250115 -4.7130203 1.949997 -1.0387288 2.229803 6.5096397 3.8294413 0.28316304 -4.1701574 -2.0185425 8.048393 -7.8125224 5.9007716 2.2954712 -3.4379194 2.2723908 4.776499 1.6721063 -7.7779546 2.4392428 9.337629 4.029155 -2.2677562 -3.8125772 1.9437265 9.482215 -3.48614 -2.291006 -4.850147 5.4496713 9.6828 -6.5434723 -1.024269 1.0751168 -6.132509 0.16187422 8.408558 -4.1566906 -15.439966 3.2241702 -2.765598 0.66278577 4.8654838 1.1628647 1.0737959 -9.615946 -3.7070706 1.2503122 -2.7546751 -4.2263722 8.072307 -2.6197348 9.770718 6.689236 -2.579755 -3.7052858 -0.026964203 1.2136467 6.2171826 -1.4782547 1.1294597 -3.159288 4.130274 1.7458797 -4.2221107 1.2187535 5.863246 -0.6785044 -6.8657465 -3.2332592 2.5678535 -1.6781337 -7.127859 4.9475675 0.053789407 0.89196086 5.081202 -1.4030515 0.3650663 -1.1159886 -5.4293528 -3.3352141 2.238832 -3.2001734 -1.4875906 -1.4348048 0.3650118 -7.9568596 1.8246759 3.8279026 -1.0796776 1.2454122 -0.48659277 -2.3383417 6.247686 2.365275 -2.471055 7.591648 1.0230012 0.6998375 4.018395 0.27860528 -0.4443266 5.3238144 -0.9263512 -3.6896615 1.2960346 -8.695627 -5.6866393 -2.1563785 -6.3546777 -1.3605825 10.165779 -3.7411299 2.855806 -5.7760487 3.9815366 9.731468 2.864939 -2.3926387 -2.7104514 -0.92651206 -3.2762878 -0.0046250476 1.4547732 -2.2918422 0.00020835549 -6.0089917 -5.42341 -0.0135148335 0.5679055 -1.9722557 4.951385 0.141675 -3.722208 1.4095836 -0.05605974 4.6988683 5.2197347 -2.6021137 -3.7023628 -0.9517491 3.9714718 -5.4718466 1.9318166 -7.055551 -1.4764037 -4.546876 -5.3100905 5.6646867 -7.22783 0.70134604 -2.2565258 0.44450888 -0.93034893 5.8484097 4.0882244 -2.5804296 1.9555695 8.7725935 9.514857 -3.6297681 5.0987825 5.733132 2.0149114 -1.7038922 -10.227228 -6.8078213 -7.3383193 8.317815 4.762969 -5.3302956 3.6748743 0.7107887 6.973463 0.43768796 0.97635585 1.9267132 8.386096 -3.350574 1.696034 -5.8104486 1.398265 0.66919565 -0.28657305 5.2560196	7-hydroxy-5-methoxy-6,8-dimethylisoflavone is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 5, a hydroxy group at position 7 and methyl groups at positions 6 and 8. It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains,H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a methoxyisoflavone and a hydroxyisoflavone. It derives from an isoflavone.
56927914	5.6075954 13.084818 -0.24400109 -8.526379 -3.6540182 -13.829609 -17.665495 4.054373 -8.27864 8.016981 20.086056 -11.472001 -1.5343533 12.797393 -0.9606607 -4.377335 9.769551 1.0290667 -13.737278 10.434373 -15.565173 -2.1523743 -4.837383 -15.117503 -7.746418 0.7105695 5.6217604 17.224327 -3.9806328 -8.504677 -5.775539 -4.0240045 4.1522737 11.165216 6.994373 3.1791546 10.857707 4.389716 -0.88040304 4.2660184 -6.8856344 -0.8506805 2.7917345 -2.8766012 -5.435048 2.6475115 9.562201 -10.415058 -2.8610747 -2.7530642 13.882313 2.561077 5.3638544 3.1499004 -2.681995 3.3986773 -2.3917658 -4.490629 -11.03475 -2.9973984 7.5717187 0.21631353 -1.8505113 3.9550889 -3.5451114 1.5974921 2.3159008 3.884079 5.7899756 -2.127817 3.0696015 4.879673 -7.555162 -4.206527 -9.225328 -5.504636 -7.274734 9.173745 13.045203 8.426908 -0.12759161 -12.236948 -3.8116663 3.7648 2.8187761 -7.2743874 -6.3451757 4.2332835 11.8914 -2.778158 -7.0887284 -10.626861 0.0030319095 3.5534985 -6.048728 7.409149 -0.15678863 -4.1326947 -10.884016 4.939448 3.1647692 -9.877966 -7.003203 -3.521749 -3.0788834 4.0191584 -0.26033187 -4.4562654 0.50251305 8.258681 -4.189546 -3.7434454 -6.595269 -6.7034574 14.873048 -8.041576 -3.0093422 4.5073566 6.4170365 8.572806 11.064037 -10.986174 -6.1697598 -3.5667267 7.0648785 -10.5052395 16.609978 14.2575445 -0.11580181 5.5960274 3.7804532 -5.751666 -21.432463 10.040975 12.391389 7.557554 3.8195531 -7.8365483 8.303083 7.4836373 0.707788 0.70112383 5.212301 11.846093 15.09152 -14.025286 -8.656109 13.344599 -3.2640269 1.6505761 4.3704977 -4.513923 -10.432653 -0.54551107 -1.5824047 -2.8037317 5.2761507 5.0016828 6.2977085 -7.1629224 -6.972744 0.52083457 -9.082987 -6.1190424 1.7455916 -14.825468 18.754194 8.579662 -7.7541685 -2.6242676 -3.7121186 1.4113976 11.591845 0.3540743 8.755559 -5.1111183 7.1331472 4.1564007 -3.1933157 0.7133353 16.287384 -1.9805954 -8.684437 -2.4163713 8.48664 -4.882885 -12.253042 6.95048 -1.0876529 5.642788 21.554802 3.7962966 2.9529326 -4.8228617 -8.275956 1.679369 6.741479 -5.3892527 -1.5604688 2.0695746 4.7590103 -3.8297396 2.6112387 6.3226004 -0.79142493 3.7930484 4.608579 -5.595313 11.523328 5.8654804 -4.5231447 6.4381237 3.9625072 7.8634586 14.3740225 0.6542344 -3.2148 -4.0921235 -8.485157 0.7867454 11.381564 -11.272145 -14.891652 -7.757141 -11.910515 -0.28746483 4.8103356 -5.1914697 1.7115147 -1.311848 1.4850117 14.403118 0.57963 -2.8874693 -0.08033346 -0.6027657 -0.9854508 -0.041074783 -0.08399853 -1.8533843 4.3551536 -10.699894 -11.336381 1.589925 0.29972464 -0.8126701 5.86053 9.6668005 -10.732664 2.6718705 11.1152115 13.075518 10.737418 0.17986518 -11.560571 0.82419705 8.154663 -10.225719 2.7133145 -14.000081 -0.13989307 -3.308983 -7.5715513 3.7120874 -11.32443 0.8909848 -0.7754619 0.32888207 5.5693035 3.4537787 3.9999309 -1.4779332 9.484075 15.925513 17.13276 -3.830289 6.140306 0.99390435 -9.919462 -3.2163284 -14.962698 -0.41994625 -12.050359 4.769873 3.695498 -0.9143572 2.7171078 -7.8011136 -0.016158313 1.1869652 10.760556 2.209146 11.20439 -9.49013 1.6452873 -10.815989 -3.6670523 6.021804 7.2216654 5.3220243	4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline dimaleate is a maleate salt that is the dimaleate salt of 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration. It has a role as a serotonergic agonist and a prodrug. It contains a 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline.
53262324	-7.715753 16.268536 8.373312 -1.692908 1.1971345 -46.885242 5.9610653 -2.1647115 28.638067 10.39317 -1.4180151 -11.108863 -24.160427 17.1238 13.027768 -5.802966 13.731956 -21.395052 -57.57628 26.79858 -14.469335 -36.933594 -26.25693 -10.765823 -21.481035 5.581215 5.308121 14.991661 4.4186845 -14.601088 6.349079 -4.481074 6.4113545 20.976984 41.31408 -0.47928315 -12.539693 24.468834 4.7122474 0.07785482 -26.071672 9.922784 -5.211575 1.782914 -6.812059 -1.1976041 -2.817726 16.477755 -1.640803 50.6794 16.977703 -7.8286614 24.619865 2.5713837 37.581276 1.2016256 -10.13191 24.233978 -9.410108 -4.333694 10.424021 -17.065916 2.3432124 13.427267 -15.070115 0.05281031 10.9577265 10.654678 -1.4694935 -18.538181 1.1221163 10.477868 -26.502598 10.832008 -0.021465011 -16.575085 -41.989323 26.692188 -1.1149008 6.7542195 -24.517208 -16.4118 -12.862368 7.6635137 13.777881 -6.136852 20.88049 5.0711126 18.819298 -8.211524 -4.0717773 -0.2282377 -1.3988798 8.392877 -5.2380366 -11.325664 19.894188 7.2679043 1.959183 -9.562211 23.789478 -3.5465696 -32.293922 -0.9244137 22.993008 10.497168 -3.7172675 2.114172 3.0292668 12.274455 -18.51205 15.400292 9.140964 -4.4775395 34.735405 -23.281593 -9.250577 13.153187 24.535107 18.733332 21.85902 8.642434 -25.939842 -8.974445 16.144236 -47.368423 40.052567 18.584263 -30.774876 19.14509 -0.39847857 9.646445 -30.890526 40.71041 50.462418 10.926078 11.669645 -8.89434 36.739285 33.50862 -19.935707 -1.0557898 7.980996 9.944142 51.253902 -17.160187 -18.474463 38.636627 -30.941477 4.6874185 20.219494 10.382387 -22.683329 10.185529 -0.27103814 12.408948 43.971027 23.104187 46.780823 -11.372077 -43.94037 3.223771 -20.546663 -0.6102445 13.719933 -5.860025 66.16523 19.273777 -27.233557 -0.91702116 19.806465 27.952814 18.451643 -4.1268377 -8.099749 0.8404238 29.627048 30.294039 -7.597186 -5.222708 -26.308165 5.391808 -23.558853 0.4381418 1.6698025 -9.756583 5.9015684 -18.42891 8.655388 -2.0969644 15.320368 12.87241 6.507913 16.283436 3.1797438 16.010405 4.253396 1.9512252 5.473361 5.8531866 2.582832 -3.4588807 13.261547 33.097683 12.418139 -1.7214566 -5.8205996 2.2073293 -1.1251612 18.759544 4.713552 -6.969478 -18.202007 -9.826835 -12.769463 20.197758 -4.01529 0.86190647 10.181762 -14.001688 -5.4360642 -2.281651 -1.101374 22.369734 -9.956409 -23.026628 -23.19952 7.7289705 11.143447 11.815655 0.017140016 6.2683268 6.61836 3.3230238 -6.072606 3.3662581 25.133528 -2.4510245 -33.532578 -15.256438 -7.8864193 -2.4942436 -1.7606194 -6.026267 20.034552 6.2210107 4.7815657 -16.990284 -6.185481 -6.7772107 8.665472 7.8543315 -15.748149 15.02631 15.276655 20.119692 0.52487415 -34.547886 -14.629313 10.452639 -18.011868 -14.152694 5.1233864 -3.5236824 4.7385564 -8.901942 16.36179 13.544786 24.737436 -4.84792 2.8150394 -0.48714587 3.0865257 2.3010724 35.860527 31.9117 -4.538596 -15.798022 17.280634 15.870016 -0.22198772 -7.06255 6.1861553 2.2502925 22.9131 -21.223196 -14.5988865 -10.1090355 29.475035 8.186376 11.301806 -14.883673 41.095055 -4.787693 9.482938 -35.935677 -6.3912807 -9.6853075 19.147345 8.590623	Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino hexasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminylresidues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl attached at the 3-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
3451347	1.7115526 4.4051433 -0.7016784 -3.3153925 -0.13235742 -1.7256894 -5.0109015 1.1608522 -5.3710623 3.322889 6.79011 -5.009676 1.1180063 4.515198 1.7806095 0.7650636 3.5196507 0.38560134 -5.211242 3.2893424 -3.5296884 -2.6658773 -3.7469 -3.0931785 -1.7957311 1.0922533 1.0078623 7.0305314 -1.6375717 -3.6792688 1.5891641 -1.1042461 -0.14693077 3.6446261 3.614144 1.4772778 0.7903471 2.7925606 -1.5219997 -0.075659156 -4.7736783 1.4834775 5.182075 -2.6621156 -0.31153485 -0.9060199 4.395685 -2.2790813 -2.9255574 4.2005053 4.99741 0.17913023 -0.40040132 -0.55366784 -1.6182376 2.9589174 -0.5683346 2.2105393 -2.2806907 -0.38798517 0.8945545 -2.394746 -0.0716393 5.171679 0.3223674 0.5295088 -0.41247255 0.18541434 -0.1387887 0.338315 -0.9451662 2.4933133 -1.1369952 0.75862235 0.22846133 -1.2822776 -0.9006127 7.8126106 4.104281 5.769672 -2.1182377 -2.6054447 -0.40925896 3.8548534 1.3380136 -4.709999 1.9038 -2.8933103 10.383083 -2.1784525 0.4520269 -4.5156317 -2.6210732 3.324317 -0.14467019 5.034646 -2.1787174 -0.20664352 -5.2889967 1.4717268 0.9883754 -5.514475 -5.702168 -1.5319456 3.8786945 1.7510958 -3.691299 -4.2984786 -1.431697 3.1627426 -3.472441 -2.4649928 -0.93529797 -0.34377298 7.053108 -3.741616 2.6730752 -0.21331996 0.0045122076 5.1054206 -0.7014695 1.8210995 -4.5985065 -1.4524288 5.720822 -5.603239 4.1458583 3.8539467 -0.04421884 3.3511624 2.4372723 1.4144604 -8.457121 2.9665248 5.0689707 1.4625145 -0.8715768 -1.9010584 4.369371 2.584329 -2.1037037 -1.0113734 1.0307429 3.5536773 3.9790282 -5.8904996 -3.0929928 4.076376 -2.9878058 2.344375 1.3299432 -1.2033129 -6.818782 2.9203882 -0.34438154 -0.05949065 3.072623 1.3721766 1.2042314 -4.9662747 -1.0643154 -1.2060206 -5.0799036 -3.7086642 0.23050076 -1.8032612 8.176112 3.8356462 -1.3877653 -3.7952473 -2.494635 0.5371175 3.861691 -1.5878081 -0.25687766 -1.0831664 1.2293293 1.2699126 -6.1859837 -0.54231584 2.2183983 -0.51810133 -5.7130513 1.3875871 4.4427576 0.11596633 -1.7626442 0.85907316 -2.1848178 1.369468 5.037457 1.8244461 1.5608871 -3.16405 -3.0084367 0.20486262 4.049232 -0.80183446 0.550878 0.782842 2.7275913 -3.3293455 3.0018342 4.2472477 2.818721 0.6703888 0.93154144 0.19140933 2.5691628 4.436309 0.7636832 0.93993735 -1.1531403 -1.155052 3.5098212 0.8026586 -1.5649457 -0.3542229 -0.30626354 0.47633547 3.85944 -5.281203 -3.6127021 -3.3534756 -4.2973757 -2.1414351 2.0331545 -0.66916144 -0.8545275 2.007378 -1.8486543 3.134938 1.2858444 -0.99322075 -0.23678024 2.1651907 -1.7638752 0.8854224 0.22376148 -4.015969 -1.1084111 -1.9578815 -2.5417435 -0.33658433 -2.0271935 -1.4405819 0.16154414 1.2534595 -3.466268 1.605936 2.233521 4.2873707 3.3852155 1.5532417 -3.3143275 1.4380469 2.467011 -4.1361732 0.9300975 -3.2141366 -3.6601489 0.2246556 -3.963848 0.89780766 -4.4568 -1.5123163 0.41393584 -0.88533235 4.362331 2.8948705 1.577217 -1.5377996 -2.7752383 5.725706 7.60878 -3.917661 -0.350988 1.3468523 -1.0239605 -2.1993034 -7.1239276 -6.9364324 -4.5238028 3.9694753 3.554981 -4.0296245 -0.7965348 -0.54198515 5.5959935 1.5614595 2.3457954 -0.09629808 5.7329617 -0.4657681 -1.3104565 -6.5688143 0.72278666 -0.9288606 0.48871738 4.373702	N,O-didesmethylvenlafaxine is a secondary amino compound that is N-methylethanamine substituted by a 1-hydroxycyclohexyl and a 4-hydroxyphenyl group at position 1. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of cyclohexanols, a member of phenols and a secondary amino compound.
56666480	-5.8032446 7.924071 -0.6759672 -4.342094 -2.4514105 -15.157114 -12.450352 -3.4202533 -0.8792745 3.62177 15.631815 -14.038536 0.0055452064 22.135035 10.148843 4.5286226 6.2964916 -0.846737 -24.310753 14.6010275 -6.789582 -7.7573905 -1.8910178 -11.118696 -6.3184814 0.40581852 -3.0075684 19.05609 -0.9195206 -2.259566 9.132858 -5.153091 7.300489 9.64082 5.558173 5.0162444 -0.6519973 5.4526377 -3.1239212 -5.9384413 -6.2794285 7.455258 -2.9672854 -9.744893 5.676538 -14.089325 12.767721 -8.959236 2.0016675 14.516643 11.538968 -6.3988137 7.613481 4.5321894 2.7554126 3.2002163 -6.623435 0.05559206 -8.592239 -3.931617 -5.329722 -6.42627 -5.619447 12.644514 1.3486874 -9.414784 6.438345 2.1905918 2.7140553 2.5071914 0.36801168 3.2587016 -0.79122376 4.3731337 -1.5846164 -5.4332366 -15.974422 19.639112 12.534312 11.092279 -2.7959821 -7.849121 -0.80622745 -1.6992544 2.2236242 -6.730941 -1.6169935 -6.405955 23.438564 -5.0763173 -3.881267 -11.011024 1.8077998 0.84059685 1.6415124 7.106073 3.87185 0.7953615 -3.6322265 -2.3790984 3.962689 -13.468987 -13.875274 -6.897336 9.244547 5.98078 -2.4108527 -11.699374 3.975197 3.6667237 -7.4283886 -5.894578 -6.555253 -1.6981776 17.408354 -7.610359 -0.9365202 1.1799371 5.15387 5.7645516 8.568406 2.587407 -9.345089 -2.9794896 15.760722 -19.56173 13.400733 12.2078285 -11.812575 4.873076 3.2564468 2.3868427 -16.456266 4.2751455 17.239363 8.437743 0.13765194 -3.6948874 8.829384 11.430626 -7.4157834 -1.0076193 -2.885205 6.4069552 16.9663 -15.900817 -2.2237515 4.443883 -11.291668 4.755732 10.757354 -3.1879292 -21.886496 5.6519713 -2.3013062 7.8515673 14.197604 2.5385358 6.0650053 -13.233096 -12.339599 -1.3493108 -4.69369 -6.352057 12.383185 -5.029958 20.275627 11.557711 -7.131554 -5.5472493 3.170796 4.9215555 10.154219 -5.041189 2.5442019 -3.902623 10.135508 8.087373 -10.541772 1.0236323 2.8282566 0.42067337 -15.413788 -4.8496847 9.345822 -3.1417859 -4.156447 1.0958742 2.7541456 3.2381551 4.7307267 -1.4608779 3.4461236 -0.6593643 -6.692594 1.0523194 5.59525 -5.0557137 0.7395249 -2.0909743 6.322253 -6.3747473 7.579566 9.034978 6.6183977 -0.105713 -4.4696836 -2.2259154 6.0236135 6.159316 -3.035017 3.7892523 -2.346838 -3.973656 2.9551566 5.794348 0.61007416 7.868499 1.3472612 -5.93418 9.103845 -15.997965 -8.9157715 2.4081714 -11.752514 -6.1006837 8.384773 -1.1292534 -0.21130034 -4.545651 7.176337 15.012093 2.1083708 -2.560311 -1.0870178 0.15938231 -4.350546 4.2998137 -4.99895 -3.764458 -0.49976867 -8.422364 -3.9817936 -1.2763436 6.754268 -0.9657022 3.2430224 -1.8782753 -4.355852 1.7408032 0.4952877 10.0598545 7.9334617 1.9024147 -6.1015472 -0.7712857 3.1093376 -13.576409 -0.3772977 -2.5774734 -5.834746 -7.682854 -5.177121 5.6027966 -9.602248 -1.8758687 -3.7534106 1.3262601 2.213533 6.6092825 5.0658565 -8.021527 -0.9316314 10.837048 22.095284 -1.1756533 9.283674 5.0872045 5.0849166 1.3056753 -16.537025 -11.344342 -12.782781 13.904366 13.102151 -10.233639 2.671888 -2.5938222 12.551567 -0.00459674 1.585815 -0.30544013 18.729206 -8.525475 4.7675977 -11.274794 -1.9232025 -5.851868 3.7280452 10.538071	(-)-(7R,7'R,7''S,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5-tetramethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a member of phenols, a primary alcohol, a dimethoxybenzene and a furofuran.
46891684	7.0039096 10.605007 4.5826535 -15.004287 8.598378 -11.615347 -5.370609 12.420496 -11.8847065 7.600225 15.675687 -17.233105 3.0870173 -1.8067801 -1.7090464 -10.112669 -4.790022 11.182735 -23.905624 0.1850613 -12.680518 -11.666784 -1.7705994 -25.393873 -9.349494 18.146507 0.95887893 19.348545 -12.840807 -13.82719 2.026277 -11.446026 -2.7550128 12.263009 16.54585 14.262496 -9.82193 31.68745 -5.3026614 14.456653 -5.941224 -19.230194 -3.4479048 -5.1209564 -22.851997 1.4260169 -1.8017402 4.4447713 -1.3006808 10.182068 17.505186 5.976683 14.904762 9.246184 13.362799 -16.903547 3.4004965 -1.9422898 -0.78491944 -9.821878 -2.2573528 -23.362778 5.728632 25.719526 12.323817 2.516306 -0.170394 -4.387359 7.7209477 -7.159686 -0.9515166 -2.6158795 -11.243865 13.072236 -3.2272305 4.0025315 -6.879179 11.393924 2.9096022 5.5167656 -14.414676 -3.3993957 0.98847216 14.524077 2.9722505 -1.5829521 9.577991 7.0900464 26.740038 -10.83056 2.8640742 13.088071 13.645478 -4.4172716 -1.207444 0.6247722 6.1098466 0.053623326 11.888136 17.384901 12.836766 11.362491 -9.086666 -1.0995505 -20.060017 9.293396 3.1223748 0.64984524 10.195926 22.2781 -14.230472 9.31273 -19.886427 -3.8584423 7.2551265 2.624454 -5.2512007 8.353265 12.949934 20.035826 27.196194 7.004601 -17.075108 0.99410206 9.982657 -37.618015 19.536476 26.46406 2.252944 16.294916 24.236124 -15.191516 -9.568287 9.346523 15.009241 -4.5504622 11.499277 4.6524944 30.062494 -0.8398831 -13.303323 3.5421607 2.597047 11.057698 26.231699 -32.059063 -8.189727 26.069109 -19.432407 1.8884596 8.747108 -0.5062289 -18.388659 6.0042987 -12.552463 9.274162 10.407511 24.049707 32.677876 -2.2108438 -19.595016 8.442227 -14.58633 -16.5438 19.41647 1.2978724 11.827922 20.955677 -10.150352 16.057178 11.448734 23.421265 -1.9617553 1.9293582 -5.6274443 -2.077101 34.386017 11.459229 -24.526405 -28.92847 2.3410738 5.088165 -11.563384 -1.6669053 16.394938 10.240577 -6.4953675 1.539643 10.379713 18.741283 8.893378 29.270216 -6.167235 -3.773841 -0.9031975 2.7629068 1.2524074 14.360377 9.961149 3.1235678 -14.9527645 -3.40995 7.3356676 6.424057 7.0260115 -13.517406 1.2219658 -0.6773025 3.1431155 2.2689414 -9.192307 -2.9328082 9.568036 -18.379631 -2.3742347 0.48634967 -13.180365 -0.35485178 20.392262 -7.6123967 -7.5055246 12.628027 -10.655665 7.714786 -36.793762 1.3523139 -12.515453 -1.0185695 -11.386251 16.09385 1.6350653 5.9958158 -11.746497 -10.700033 4.1821523 -0.4515723 23.554262 -0.19082715 -11.271576 1.3431269 -1.5206954 -6.0184035 8.579851 -8.299519 9.995347 8.12706 3.56999 -5.2833514 -7.093019 16.551655 10.692717 1.6878091 0.84296864 5.185784 2.8435414 -6.2909927 12.392452 -15.235062 -14.978616 -10.673844 6.339036 -11.925245 -2.4381835 -11.480842 16.31882 -0.481005 3.3980806 -13.633395 17.00549 -7.588945 -11.8054695 -6.790863 5.0981655 3.4096606 4.728117 24.43197 -7.7430663 -10.152338 15.425262 -9.251968 -7.81837 -3.5467513 -8.613618 -2.656835 19.526512 8.163833 4.8606167 -1.8286637 12.982914 10.573954 19.423626 6.8313227 12.937903 -3.5257194 9.932934 -15.439192 5.8472447 4.277619 9.898131 11.255202	N-tricosanoylsphing-4-enine-1-phosphocholine is a sphingomyelin 41:1 in which the N-acyl group and sphingoid base are specified as tricosanoyl and sphingosine respectively. It has a role as a mouse metabolite and a ceramide allergen. It derives from a tricosanoic acid.
25202649	-2.8756065 3.8192327 -2.3401253 -6.1398997 -2.333395 -8.343705 -2.9137 3.1760824 0.04540976 1.0820494 7.8587756 -10.198321 0.85537153 9.876998 5.4843097 -1.155518 6.1412196 1.9070038 -13.869207 3.366155 -3.2085693 -9.327845 0.77313155 -7.3437767 2.1420302 -0.7411953 1.0243185 10.384818 -3.5639 -4.9426184 -1.3442214 -2.3440304 2.7065268 5.2239285 2.2790143 5.9813294 -1.5901079 3.7671838 1.2335331 -0.96718216 -0.28348386 -1.2811406 -0.9606109 -9.761545 -0.23679632 -1.2332727 7.188584 -1.7986926 2.1250358 9.649893 7.0121307 0.550881 3.5316017 6.492564 -1.1101177 2.6608024 -6.313738 -4.1615314 -1.8225303 -2.8355837 -4.777753 -3.8418162 -0.66157055 2.9346502 -3.6115625 -0.48328197 4.3261685 3.912923 -2.8536623 7.892384 5.7562723 0.9016549 -2.1094074 -0.15808682 -4.2944694 -6.59452 -8.118814 11.801571 10.505785 10.15543 -2.217985 -5.100868 -0.9582317 2.0954738 2.2948418 -1.5146291 0.97588766 -2.6254199 12.275289 -3.7624176 -1.1861426 -4.6317706 -1.5732498 0.7499224 1.1901668 3.7751584 2.6581306 1.4267561 -5.4180093 0.99880797 1.5915048 -7.649445 -10.755138 -4.004963 5.045452 -0.05008705 -2.7788587 -1.1842513 1.7362151 -1.4353051 -5.5079823 -3.841325 -3.8875706 -0.48211998 7.2552776 -3.9190958 0.13253781 -1.7813995 3.520124 9.841209 6.4469466 1.0420879 -7.61918 -2.6368167 7.7514954 -7.161575 7.812713 7.5598564 -4.3532324 2.7950065 5.45548 0.60530704 -10.79284 -0.4552646 13.427245 6.028381 -1.6397624 -2.4698498 10.169609 9.327087 -7.058284 -2.2393398 -3.9564881 6.8819556 11.413614 -10.584773 -4.319711 1.6143426 -8.641879 2.0044565 9.209551 -3.1980095 -19.589409 4.931237 -2.1572683 1.9283807 9.562876 3.8472354 -0.21756703 -7.903654 -4.782934 2.1470635 -2.654335 -4.887153 7.5756116 -5.3530383 12.872696 5.252887 -3.0267766 -4.161251 -1.0125432 3.4086976 6.0303144 -2.9163246 -0.977391 -2.220482 7.882103 3.6769 -5.0074825 1.8709967 4.3401594 -3.6018178 -10.673431 -3.118842 3.9567513 -2.3172956 -6.9644485 7.0213246 0.41127828 2.8408825 4.408366 5.1878915 1.6482152 -0.40921223 -8.763475 -1.4246032 5.850999 -2.1659458 -1.0381231 -1.1944664 0.73741686 -9.598109 4.0024943 5.126387 -0.65658563 -0.9117264 -1.1551864 -3.7445865 5.517289 1.5572298 0.056032255 9.196838 0.21715766 -0.8742779 3.708734 -0.36435848 -1.4103029 4.501934 2.396401 -3.2081013 1.0374243 -5.047035 -4.8022814 1.6280288 -9.59196 -1.3073541 5.670446 -2.0132596 0.49539688 -5.0963 5.721852 8.733416 1.7206631 -4.160527 -2.332306 -0.22869161 -0.46009314 0.3406766 0.6546812 -4.7388163 -0.6789419 -6.888412 -6.2671056 -1.105346 4.000734 -3.600417 2.640206 -1.1381612 -2.5649529 1.2246464 4.55492 6.8876667 2.7248983 1.2060294 -2.1783812 -3.2669277 4.4603 -6.863852 1.3058302 -5.25073 1.2615566 -10.291528 -5.112793 3.473743 -4.7200265 2.2039762 3.6703568 1.7181358 2.561061 2.0631573 2.3132217 -1.9947516 0.43132848 12.861988 10.792985 1.4648839 4.0273504 2.962986 2.720831 -2.8460796 -12.72611 -5.546089 -5.117153 5.4165015 9.991637 -6.936706 1.9251677 -0.316353 10.5283985 2.8969553 2.304093 1.5251877 8.522432 -2.9009957 1.9924841 -9.030783 5.538624 -2.1274576 4.4329042 6.599047	Versicolorone tricyclic form is the tricyclic anthraquinone form of versicolorone. It is a versicolorone and a tetrahydroxyanthraquinone. It is a conjugate acid of a versicolorone(1-).
25200834	11.396126 25.428724 12.174738 -28.374962 10.451465 -38.208996 -8.342862 27.146114 -11.452831 17.031324 23.926666 -37.2778 -3.5402331 -11.217373 -4.816425 -20.498423 -2.5643046 13.623699 -52.114853 9.865924 -32.830784 -31.277891 -7.6436095 -52.015408 -18.437355 26.804377 5.5165863 36.77295 -24.656427 -27.852367 4.5535398 -23.278097 -5.855941 29.857664 38.931458 22.284971 -21.348034 62.279934 -7.715724 29.69375 -23.406818 -26.000608 -4.3629546 -10.461186 -44.346153 -1.8860664 -8.233829 16.407461 -4.8186803 40.2406 39.01893 11.1633835 30.630411 22.007113 33.356518 -28.452566 6.784728 0.15659738 -7.273354 -14.690208 -0.6017345 -48.386333 9.454555 52.40317 19.217163 6.782632 4.712134 -4.1861386 16.988785 -10.838237 -2.1029162 -0.27557164 -33.15687 28.946718 -10.487809 -1.6002302 -23.162983 30.367332 4.668068 10.621286 -37.740314 -16.012754 -4.709698 25.566723 13.92956 -7.715871 24.911428 17.854986 54.65541 -22.416481 8.166653 25.30612 18.669567 0.73951113 -3.38899 -4.054548 19.98828 -3.2890143 22.55067 22.229195 30.939537 19.766739 -31.683863 -7.2972174 -29.92461 18.702755 3.3627892 0.7298223 12.801379 45.031452 -29.264788 20.298927 -29.097242 -3.191914 19.421242 -5.5863276 -8.52553 17.531172 33.59402 36.626926 52.13086 14.176666 -41.375732 -7.355935 20.520088 -68.199776 46.280632 50.676243 -2.4216406 31.653008 47.547844 -19.694448 -29.45579 35.66677 44.073753 -7.1837425 22.499392 8.596916 64.28588 8.938433 -29.639896 1.6956596 -2.188117 23.66472 61.258434 -63.54845 -18.410463 55.79788 -37.64976 9.281604 20.847528 5.057159 -36.30241 9.784298 -18.709448 19.241858 41.335045 50.804996 71.478386 -5.916251 -53.76065 10.047409 -33.144062 -30.033865 31.790255 -4.5386434 48.611076 40.175026 -34.893265 27.145542 24.644966 47.380016 1.8309641 3.6864882 -13.44056 -4.767969 64.82985 33.04188 -43.62403 -55.535267 -0.7070637 7.857777 -28.080465 5.3819957 27.255877 13.706977 -9.393077 -0.8851459 27.038282 34.320564 16.09646 58.153458 -6.761113 4.437409 -5.6241117 6.7924166 9.392418 25.559404 14.940615 7.7338767 -32.65535 -10.270285 20.89714 29.426619 14.154106 -25.083815 4.7920027 5.0845494 6.025446 19.003614 -14.315406 -9.467998 13.32167 -33.82264 -7.155249 3.4374294 -29.724247 -8.278221 40.08146 -15.837305 -17.308804 22.463295 -22.162476 27.299232 -72.952324 -1.0126624 -26.779657 6.517071 -23.930622 30.371733 1.5531709 14.260294 -20.45906 -21.665836 6.8755183 5.037637 56.32135 -3.037763 -27.424364 -0.9167415 -1.998931 -8.746269 14.920057 -15.352427 25.830692 11.5261 9.373383 -14.66788 -17.848787 22.229256 27.465633 -0.49017566 -10.002761 8.848552 6.703202 -2.0023134 23.78441 -39.27583 -26.972055 -11.07941 4.2136765 -26.77321 3.338333 -21.161005 29.366339 -3.5329366 3.232454 -18.77723 38.582047 -15.451451 -15.369225 -13.132187 11.832188 7.0213933 21.70777 47.502773 -18.23948 -30.20627 32.170513 -9.10418 -17.721504 -9.237506 -12.256266 -5.700015 39.708828 7.089458 6.404099 -12.8464 27.713099 15.186172 40.335365 5.341392 37.454178 -7.168368 16.731014 -47.212296 14.182223 -1.598638 21.61417 27.2368	Lipid A(4-) (E. coli) is a lipid A(4-) obtained by deprotonation of the four phosphate OH groups of the lipid A obtained from E. coli; major species at pH 7.3. It is a conjugate base of a lipid A (E. coli).
12989205	6.6605134 14.013369 6.019223 -13.743132 3.0249443 -12.59159 -6.2357316 11.687304 -7.974909 7.7078204 14.457917 -14.00208 2.538989 -5.5075293 -2.744757 -8.132009 -0.51252645 11.415814 -20.606113 0.88052255 -11.512706 -7.4081645 -0.40218747 -23.156054 -7.7836223 12.362521 0.73385143 17.462461 -12.19387 -12.333692 1.6831037 -10.325285 -4.8739996 11.455258 16.474747 11.57308 -7.9721117 26.618086 -4.055709 11.656625 -5.915388 -14.637428 -2.9915962 -8.458767 -19.745337 0.8024402 -2.977473 7.312451 -2.7045379 11.974917 16.952969 7.453216 12.2773485 10.338933 11.227891 -14.50056 2.8942308 -2.1403403 -2.5015273 -7.7719374 -2.366932 -21.300545 3.908011 24.76158 9.955899 1.5271482 2.267077 -4.2378163 10.422278 -3.2771807 -0.05625519 -0.23087308 -11.361846 11.384168 -5.2325683 2.0689938 -6.223212 13.126404 4.2124434 5.039349 -12.904557 -3.8594747 0.60676664 12.207168 3.9027283 -0.86426026 9.603336 9.431566 25.396193 -12.512232 4.3212996 10.387984 11.341046 -2.8664856 -1.0783252 -0.5622318 6.8508277 -1.4718975 11.865678 12.529575 12.519882 9.192521 -10.9368925 -2.840654 -18.0396 7.170437 2.9680896 0.8930966 6.7481337 18.487272 -9.4440155 6.5762453 -17.292776 -3.2533398 4.662946 1.3933846 -7.078513 6.62026 12.887329 16.035772 23.782162 6.0964 -14.53811 -1.5472608 9.823472 -30.609173 17.304115 24.002058 1.9934607 15.674268 21.686716 -11.59503 -10.002972 10.600022 17.276594 -4.5958104 8.527969 6.2756543 27.922152 2.3773153 -12.81383 0.36499223 -0.77769774 9.624203 24.304132 -30.95657 -7.2917476 24.049116 -17.658176 3.2883043 7.282458 1.6369252 -16.479101 4.189414 -8.807251 8.015144 13.098026 23.37942 30.80305 -3.626768 -21.76455 4.499816 -12.594193 -14.417159 15.753946 -0.06209866 15.146181 17.08241 -13.031676 15.038445 10.601706 18.47372 -1.5873213 0.8267062 -6.2350507 -2.0302103 29.263756 11.395997 -19.87803 -23.781467 1.4506055 3.105653 -10.6507435 2.85153 13.279062 8.486676 -2.52089 2.097029 10.62812 15.60605 4.517852 27.257668 -3.719297 -1.2812525 -1.2495487 2.4813051 5.2046742 12.392488 6.897186 3.3479455 -14.829094 -2.2783835 8.15826 9.410328 5.845531 -11.785791 1.2389816 0.06455186 1.7048056 4.6530323 -8.254607 -2.3896103 8.6192465 -16.696888 -1.7938762 -0.9716437 -11.439081 -3.2177217 21.674885 -6.598642 -7.4826016 11.890498 -10.608448 11.120161 -35.62661 2.9415638 -10.894534 2.0981915 -11.945503 12.728248 3.139976 6.7731423 -9.987035 -11.455935 3.6288745 0.6362519 24.847208 -0.95017517 -11.044643 -0.94014204 -0.5452056 -4.42186 7.0799756 -7.5602465 9.619124 6.139564 2.7106094 -4.0401793 -5.9958854 15.981835 12.394695 -0.9383377 -1.642765 1.5680938 4.002982 -5.6823907 12.2172575 -16.764906 -12.513754 -6.70073 4.9536705 -11.517197 0.61160904 -9.265443 13.521068 -1.4022126 1.3675543 -10.784757 15.32102 -8.783316 -8.810646 -5.1386676 3.6739101 2.1473675 6.498986 25.869423 -7.4990144 -12.888447 14.502513 -5.878917 -7.3974085 -2.185156 -8.187766 -4.0415382 18.750174 6.8052034 3.8712618 -5.6840935 12.8227215 9.244326 17.197924 4.2028713 14.246083 -3.6504333 9.291344 -14.585982 6.377406 0.28042406 8.141324 11.703675	1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol(1-) is a phosphatidylglycerol(1-) that is the conjugate base of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a phosphatidylglycerol(1-) and a 1,2-diacyl-sn-glycero-3-phosphoglycerol(1-). It is a conjugate base of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol.
191536	-0.94471085 6.660714 -1.4120306 -0.42570618 0.62510955 -13.397742 -2.8786871 2.448915 5.1919165 3.3674664 1.5518132 -6.8302684 -4.899419 6.7750645 0.76332015 -1.4937453 2.811738 -2.2521007 -13.597363 5.7238693 -3.9364657 -6.1373353 -5.690913 -3.167642 -3.8265731 1.3710234 -1.0709499 3.5191524 -0.12638545 -4.765639 0.23357263 0.6786859 2.8129685 5.452694 8.26052 1.3418118 -0.31539914 2.9667678 2.46129 -1.0183154 -4.6159515 3.5582924 -0.49384153 -0.2580666 -4.7118807 -0.5832403 1.0637372 2.2399452 -1.3842384 7.612343 5.254415 -0.4737924 3.2742124 1.9397247 5.2813725 0.48385736 -2.6772273 -0.14651734 -2.4572957 -1.8662302 2.5848317 -3.5103033 2.2129908 2.002058 -5.6181517 0.4614945 1.7904162 4.183878 -0.4576278 -1.4764129 1.9373906 2.6835566 -6.2649994 1.1595229 -1.6817324 -2.5922282 -7.6323977 6.888728 1.8568817 3.469634 -3.1192188 -7.035405 -0.6584405 3.35777 1.1583706 -1.5386645 4.0741706 3.1560493 3.869166 -3.7915761 -1.2984314 -3.921014 -0.114909574 2.3115315 -1.7887133 -1.3535643 3.135736 0.5314301 -1.624402 -2.0821102 1.2644067 -1.1566802 -7.9598117 -0.2622921 5.649136 0.6224657 1.1645938 -0.0349579 0.102260776 4.057703 -4.7737927 -0.665951 -0.7658769 -2.5045404 8.813456 -4.624859 0.52394956 2.751134 6.6095386 5.51864 5.6995597 -1.6099814 -8.125802 -2.9034216 4.8262153 -6.693403 10.913822 5.9725666 -5.1952105 6.374817 1.4010679 2.8000777 -7.1652203 6.7789183 13.730518 1.9308158 3.1446288 -0.08110731 8.612515 7.4831576 -0.7618536 -1.7995006 3.1578002 3.1365607 12.793983 -3.2178025 -4.6742606 9.398487 -7.1982956 1.5815679 7.5763946 -0.91107666 -8.566229 0.20022812 -0.89721 3.558617 10.469198 4.0895405 7.9505005 -5.8161154 -7.0551643 -1.5063777 -6.904896 -2.7495558 1.9320444 -4.90619 18.029312 4.674446 -4.6918197 -1.830247 3.4512196 1.0688205 6.627943 -2.0407767 1.2981845 -0.5389669 6.6414976 3.1656368 -0.25066623 2.6484237 -2.3968406 -0.7596284 -5.529608 -2.1775095 3.7878335 -2.4015596 -0.3607744 -3.760163 1.4554806 -2.902988 8.673967 -0.059464812 1.9657264 1.5005047 -2.6634474 4.2151604 1.6021543 -0.9988525 -0.47606346 -1.077653 -0.31408352 -3.5443597 2.6582952 6.8053727 2.5133624 1.5796889 1.7356384 -2.7517514 4.1574883 3.7299988 1.5065826 2.5525856 -1.5313993 3.2912478 0.717112 5.356891 -0.3546955 2.3473544 1.027508 -3.9767537 -0.6722617 -9.377094 -3.521413 2.600396 -4.5348654 -5.1510725 -3.6280668 -1.6672441 2.0686023 -2.1240842 1.907835 4.149789 0.5419609 2.1315641 -2.9610653 0.8261933 5.566063 0.47383296 -2.896195 -3.129991 -0.0521906 -4.8208528 -5.1564145 0.7919429 1.9874142 -1.1928327 2.315972 -2.9249582 -2.002845 -1.8481956 5.251837 3.8691602 -0.8141428 3.208132 2.6344688 6.669556 0.8393201 -8.409796 -2.9387336 -0.1285681 -3.3500893 -1.7767861 -1.3219978 3.1084504 -0.8293066 -2.1556602 2.994229 2.0411866 2.527163 1.0742693 0.035683557 2.2765381 2.737686 1.7315532 9.297942 5.314781 2.3084438 -3.346439 0.3607454 2.3941557 0.29958 -4.1496205 0.88986945 0.14520638 4.041715 -5.268731 -2.1119814 -3.8452563 4.17701 0.71659243 2.2336206 -4.0240088 10.126885 -2.8257887 0.42525557 -7.9422307 -0.53769636 -2.0949137 2.473044 2.1750486	Cytosylglucuronic acid is an N-glycosyl compound that is cytosine in which the proton at position 1 is replaced by a beta-D-glucuronosyl residue. It has a role as a bacterial metabolite. It is a N-glycosyl compound, a nucleobase-containing molecular entity, a carbohydrate acid derivative and a monosaccharide derivative. It derives from a cytosine and a beta-D-glucuronic acid. It is a conjugate acid of a cytosylglucuronate.
11721	-0.44223335 0.11311961 -0.3221189 -1.0611993 -1.6063048 -0.8639588 -0.4829449 -1.3905127 -0.6924839 -0.19693704 1.9163811 -2.145972 0.4514537 2.3852577 0.095432445 -0.02975878 -0.40639108 -1.021703 -2.559215 1.46241 -1.444106 -0.4017207 0.15801954 -0.94842553 -1.902213 -0.94293356 -0.46882176 2.958723 -0.23005274 -0.9307796 1.0865692 -0.76424617 -1.1446745 1.8587214 2.4229956 1.2643304 -0.6262053 0.060565375 -0.4760125 -0.06584325 0.5296444 0.66745424 -1.4840536 -1.728837 -0.38325992 -1.7081709 1.0618129 -0.8268596 1.207652 1.4643959 1.8095272 -0.399061 0.19763097 0.5893375 0.4399033 0.1178653 1.0365682 -0.42345703 -0.80965054 -1.2502187 -0.7158426 -1.8887788 0.6226467 3.1507127 -0.33648038 -0.26019222 1.3417153 0.95880675 0.52312636 -0.37788892 -0.8848628 1.8929884 -2.1942425 -0.30277133 -0.8098297 -0.15124436 -2.1296635 2.0299342 0.33818865 2.1621745 -0.7440511 0.4082569 -0.55475706 1.1689118 0.62001264 -1.282523 -0.2137633 -0.5181365 3.3283157 -0.68290776 -1.5056362 -0.62401265 0.45608085 0.6092382 -0.017755702 1.9303179 0.28388295 1.3233163 0.36681628 -0.036653534 0.61113 -1.1659485 -0.10466932 -0.5837226 -0.37846938 0.052744657 -0.51447797 -1.1622095 -0.65331763 1.2390513 -0.63091683 -2.1731102 -2.6796522 -0.124612555 -0.104065984 0.24018721 0.2320658 1.0896167 0.03566828 0.12805164 0.73417693 0.20384343 0.33458316 0.69915634 0.28928056 -2.3275826 2.2997956 1.3410779 -0.43031642 0.3317891 1.9828634 -0.68714434 -2.0843377 1.2051221 -0.22643265 0.10886897 -0.69886535 1.1246629 1.7840889 0.5031975 -1.4168342 -0.023150414 -1.9798132 -0.36783335 1.2635907 -3.0417008 -0.46871623 0.25522035 -0.4988707 -0.019388169 -0.74668896 -0.5241612 -2.4880674 1.6953154 0.65762216 -0.4090041 -0.5349152 0.8503326 1.1810778 -1.5528219 -1.1451833 0.09423036 0.13487309 -1.529746 0.073639154 0.017986014 1.7993144 1.9619195 -0.9565402 0.17672215 0.458252 2.398854 -0.35847038 0.95443475 -0.64978904 -1.4288869 1.2398028 1.4725124 -1.4725423 -2.0608175 0.7029717 0.2080282 -0.14175102 0.47834176 0.7732017 -0.14169627 -1.2865099 1.4949626 0.09918371 1.302776 0.08515468 1.1097629 0.5650369 -1.652641 1.1457355 -1.059267 0.64089894 0.16058576 0.7335895 0.5402858 0.006828919 1.3150829 0.4896768 1.2464873 -0.35197026 0.15481323 0.23000088 0.078434154 0.46485898 -0.15739468 -0.08086684 -1.3699757 -0.7852598 -0.012349278 -0.5774491 0.9543091 -0.322994 1.295882 0.73405385 0.40353182 -0.06483966 -0.73908997 -0.45430088 0.2805673 -1.8190219 0.5280066 0.26445428 0.79952997 -0.96051943 0.64299726 1.69153 2.0107255 -0.8598497 -1.2281457 1.410118 -0.3190306 0.13985777 -0.24529919 -0.5179777 -0.4851965 -0.65360427 1.608872 1.2737195 -0.26870924 0.5103002 0.46965227 -0.47288883 -0.41074637 -0.6681225 -0.5699186 -0.1095426 -0.08197269 0.84202677 -0.2801429 -0.03170467 -0.047243685 -0.18694186 0.0761529 0.16938277 1.0623085 -0.23749568 0.30171168 -1.0161089 0.53587765 0.5072819 1.0730535 0.02981168 0.09012909 0.018048257 -0.04295194 0.22835316 -1.9281623 -0.14157672 0.17761068 1.4159656 -0.58640105 1.2407054 0.5516036 0.5773144 -0.46892938 -2.0162282 0.4313851 -2.031836 2.0596066 1.7203944 0.61803424 -0.022207111 -0.14895445 0.5196285 0.0074810684 1.0922599 0.6184092 1.6358129 -2.715279 -0.77076554 -2.2158132 -1.8550303 0.40402144 -0.58157456 1.0188018	2-methoxypropane is an ether compound having methyl and isopropyl as the two alkyl groups. It has a role as an anaesthetic.
60147	-3.2144115 4.7051644 -1.5304842 -4.57399 2.8660257 -7.393497 -8.822295 1.6993133 -5.4091525 2.783469 9.694244 -9.488265 0.5010687 8.214422 5.7225323 -4.120597 0.9052484 0.22768828 -14.174266 6.7435775 -7.0800667 -2.078149 0.4715303 -8.7548485 -2.0155396 0.52779555 -1.1435547 10.354841 -5.535136 -4.7852993 0.64120984 -2.5262737 1.5163462 6.3321605 0.43192893 5.924333 0.24753553 6.252212 -0.8388959 -0.61486524 -3.2986789 2.014865 -0.52294743 -5.1071258 -2.984688 -6.369164 8.558152 -5.805605 -0.61386466 7.055316 7.451352 1.2630452 4.4887166 3.8208814 -0.7187115 -0.25275043 -2.509865 -3.5352478 -6.015663 -3.2240376 -1.7213151 -2.2025635 -0.9959549 5.101775 -0.6797405 -0.015009232 1.6544001 -0.9150031 0.44899923 4.7960935 0.9662969 1.0274867 -3.0804849 2.8910673 -3.5476046 -1.0530024 -6.4954133 9.626029 7.707231 10.445568 0.14205924 -3.5871234 -0.52025497 1.7620982 -0.12559038 -2.5008035 -1.5440216 -0.9483356 13.512654 -2.1568038 -3.4501612 -5.3069696 -0.68984133 1.0078305 2.7046728 2.9454908 3.33518 -1.4860426 -3.851405 3.420743 -2.0660915 -2.8858445 -6.8475738 -2.0891159 1.7556592 2.0204675 1.3769609 -7.455376 2.0131543 5.501713 -7.108943 -4.2681866 -7.822591 -1.6227129 7.073824 -1.6878841 4.1657495 2.9128146 -1.0795758 7.9654713 5.524469 -1.2490861 -6.999563 -1.6349989 9.018532 -10.711175 9.52215 6.3241005 -1.0889938 3.483821 9.3540325 -2.241165 -7.6739097 6.1615243 6.98189 3.2058978 -1.2391738 -3.9500492 4.372789 4.7376256 -5.607798 -1.7537663 -1.9258509 2.9942327 12.50083 -10.272891 -2.5268047 4.3304424 -6.9035892 3.234396 9.901184 -4.9420547 -9.661564 1.9917341 -3.5335433 2.843968 6.1672683 1.6306584 4.854113 -7.088571 -5.2122087 -1.8108712 -7.001432 -2.8278837 10.372629 -4.6710215 10.670958 6.842455 -5.266699 -2.7343256 2.500439 1.920584 6.3201184 -1.7964771 3.240353 -3.559648 8.736803 4.308074 -10.218482 -5.878236 7.0372496 2.3947513 -5.605641 -1.9850013 6.5733104 2.7585683 -5.406374 4.801401 0.9569804 3.460993 5.6517844 0.82995087 0.82116395 -1.5343554 -4.1855445 -2.6442568 1.9841821 -0.31491876 0.58983994 -1.5273383 -1.145847 -10.361613 3.977675 5.790404 0.9210735 0.37618083 -2.0297499 -0.19816326 5.235714 5.5591393 -5.0070367 5.4046082 1.9560536 0.15709168 5.1038327 3.3394697 -3.6253755 4.810316 -0.6409758 -1.8557175 3.2876115 -8.114787 -8.988164 -1.0207247 -10.715685 -1.7509489 6.625252 -1.3421272 0.7622487 -1.2913209 1.4009557 12.413817 -0.9320957 -4.5172954 -0.92327356 2.5426998 1.419064 1.0608385 -0.13799952 0.020517036 2.0626404 -3.0759616 0.42920992 -1.4125918 -0.03521028 -2.0114093 6.0070066 -2.7000227 -4.5242763 3.7985263 0.5716901 6.746909 8.244359 -0.44266808 -8.094554 -1.2583188 2.7337208 -6.12763 1.1044177 -6.2597713 0.65919095 -4.604699 -4.6890535 2.8781147 -2.0776 -1.4478456 -2.3465612 3.2091067 1.5676649 4.9784846 2.1504846 -4.7977314 2.493082 7.3928328 14.666281 -5.11991 2.8869128 3.3051906 3.7141976 -1.5142928 -8.916945 -9.041993 -8.442559 8.546782 10.965648 -3.226244 7.9022775 -0.6071409 7.700995 -1.394383 5.8263416 1.4255044 9.007878 -5.0596666 3.3720772 -5.4593325 -1.1739833 2.0569901 2.1240354 6.3803554	Ent-tamsulosin is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (S)-configuration. The enantiomer of tamsulosin. It is a conjugate base of an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin.
50909885	7.3994236 17.900051 5.9879866 -7.374501 9.429481 -23.593958 -3.7686892 15.341375 4.723219 13.131264 17.605568 -14.061306 -1.5053742 10.995952 6.1011806 -12.013571 3.2578568 -1.4651227 -33.350407 11.832156 -20.387287 -20.174871 -18.968132 -14.815077 -17.882883 9.337007 3.3258872 18.14088 -7.905851 -17.139282 -1.8961709 -3.9669344 2.2480397 14.923687 18.692755 9.538994 3.342019 21.633278 0.6824217 6.297254 -14.38077 -1.0824463 -5.080845 -7.6626105 -19.187656 2.678854 10.214448 -1.82949 -3.431347 5.637838 22.703907 -2.9318023 15.39936 8.415281 20.288868 -6.3129363 3.455751 -2.0621698 -9.745924 -12.970515 6.533405 -12.5291 10.190063 12.591676 -3.3536105 0.43509302 7.7367363 1.2549144 5.454413 -0.60414225 0.08816407 8.283661 -19.48028 7.8366723 -0.76920354 3.016288 -20.630114 6.45237 6.228154 7.7940655 -8.151904 -10.48145 -2.1199172 7.712848 2.3355937 -2.547309 13.797157 9.054863 16.142838 -7.1229477 -6.312604 -0.2696458 7.7509537 2.2878997 -8.909868 2.109349 16.349323 -0.64222765 5.696939 4.4269567 9.536554 8.3134985 -8.958305 -1.0156395 -5.7186418 -2.9140284 0.4512385 -4.732605 9.916137 23.177702 -20.158724 -5.039464 -14.003717 -2.899459 17.357658 4.092363 -2.0507264 0.6803905 13.30359 12.851825 20.794813 -3.9748814 -25.189463 0.141463 10.966712 -28.476534 30.068037 18.376421 -1.6764106 21.764372 13.054315 -1.8540778 -17.311728 17.136395 23.606056 3.908998 8.795378 -0.8037856 28.200045 14.838657 -1.8738358 -4.560076 5.183669 16.462631 28.726515 -22.81503 -3.2938871 26.939335 -22.748175 2.4072485 15.751381 0.93413675 -25.94054 1.7266794 -6.598996 6.150619 16.507458 20.767824 24.485765 -10.264735 -12.922361 6.0368342 -20.81154 -12.172432 11.181257 -12.745382 25.15311 14.12332 -16.970013 0.7284595 9.589152 14.765087 11.310563 -5.1465883 2.3179305 -6.400866 27.169676 9.608644 -0.73280203 -7.50364 2.852271 0.15756252 -8.187978 -7.241003 12.916644 0.60232663 -6.6131635 -1.2858925 2.3535662 0.40982738 17.933083 15.207996 1.819657 -4.3175464 -7.2884703 3.7311106 1.4129436 -1.6124433 -2.2937143 -1.4799421 -9.665241 -11.296293 10.514966 15.643194 4.3304286 4.498435 3.0958028 -3.3717406 14.528601 13.2795105 1.4342141 3.1741655 -0.8313525 3.2644446 -1.9961797 11.415996 -4.348466 9.161853 14.404737 -0.68029225 -2.0952566 -6.945516 -9.49428 5.908973 -16.990702 -12.438329 -4.6439037 -0.4981082 2.3767943 -1.914102 0.67114824 13.959977 -6.185413 -8.163329 3.6285257 2.0931938 18.843552 -5.149082 -3.124514 -4.3792753 6.656445 0.48749942 -0.74781394 -7.7011814 13.02458 -1.241152 2.775019 -5.0061593 -2.9397943 -0.780664 12.575458 10.543039 6.8863854 0.266071 -2.7399614 8.09256 5.3020754 -18.337101 -5.296172 -6.210698 0.73963016 -9.135277 -3.160805 -4.867306 9.436561 -3.152345 6.136058 2.2438972 10.828136 -6.05906 -1.6885294 6.86119 16.250689 1.2919494 23.01591 5.179097 -0.27127987 -12.660137 0.34453675 1.3150978 2.5768988 -7.797291 -9.547597 1.0744915 13.631563 -7.967066 1.2115628 -7.3834 7.482549 -5.1355953 19.014446 2.5132906 15.211691 -7.2884564 5.728925 -18.520374 -5.1024456 12.2168045 7.4110923 8.362308	Gamma-butyrobetainyl-CoA(3-) is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of gamma-butyrobetainyl-CoA. It is a conjugate base of a gamma-butyrobetainyl-CoA.
118796865	-0.09998886 5.0911975 2.76779 -1.221299 -0.08862279 -11.511828 1.0388002 1.8321042 5.776525 3.6867454 2.3938944 -3.1670702 -5.038375 2.4548593 1.8338544 -2.5539858 2.1361115 -4.311753 -11.586902 6.076768 -5.26208 -9.531609 -7.7049255 -2.8849301 -5.4822497 0.91171336 1.7398678 3.334301 -0.29928744 -4.2159505 0.27000612 -1.729036 1.5739577 5.015253 8.999576 1.8263152 -1.3987072 5.6219625 1.0125859 0.42588174 -6.4079914 2.581306 -1.0258791 -0.7531099 -3.1367974 1.5366919 1.3512994 2.6762931 -1.7744848 8.492856 6.9902644 -2.4376326 6.239467 1.9894111 9.00434 -1.1625137 -1.1400813 3.8774295 -3.5814478 -2.4494798 3.742942 -4.0571923 1.9504297 2.959272 -2.4496648 1.6148139 3.2323337 1.3897898 0.76801145 -3.993673 0.92760104 3.417461 -8.006865 1.417506 -0.7625073 -2.7353132 -10.452927 4.6631913 0.1794734 1.0004652 -5.1877794 -5.6521363 -3.8022187 0.41338924 2.3762317 -1.7471132 6.514159 2.4809034 5.145572 -0.8877241 -1.2935578 0.57738966 0.5172887 1.8857032 -2.94349 -0.52467114 7.5266085 0.93244636 1.0257505 -1.6106358 6.351837 0.8972572 -7.5599713 -1.4342189 1.7258939 0.13265252 -1.5675203 -0.41420817 2.775618 4.4208508 -6.328774 1.0228276 0.81088084 -0.18727608 8.905586 -3.538285 -1.6677499 1.42589 5.66261 4.0000954 6.415739 0.8282271 -8.909573 -1.1628356 4.013558 -9.630162 9.695908 6.050413 -5.0108814 5.7979274 1.2389783 3.4153142 -8.20468 9.06817 11.094483 1.9185932 5.011187 -2.1662974 10.74957 7.1707196 -2.6030042 -0.49826372 0.67790276 3.8211505 12.265627 -6.344673 -2.844775 10.70571 -6.8416147 1.1883086 5.021994 2.447189 -7.5284586 0.5890556 1.0927762 2.680471 9.779886 6.4908137 10.691448 -2.4848046 -9.348904 1.712711 -6.5610776 -1.6546675 3.352863 -3.4218051 13.526351 4.148549 -8.355971 0.4879834 5.3177824 7.4120607 5.096923 -1.5738492 -1.7826937 -1.1713661 9.442517 7.816393 1.2565438 -1.8778796 -4.810343 1.4839921 -5.402504 -0.26089656 0.32429606 -2.0252516 1.4094467 -3.3937445 2.1863322 0.084655076 4.1448984 4.8136973 2.147964 2.588739 -1.9718151 3.0467706 2.37253 0.463077 -1.047227 0.69103116 -2.8985624 -2.1772301 4.234153 8.287564 2.818117 0.8330567 0.029919505 1.3940725 2.2772193 5.79743 0.7414592 -1.4205966 -3.6913164 -1.089403 -2.8170416 3.2693164 -1.3327742 0.93890256 4.777298 -1.3196144 -1.9890741 -0.5386833 -2.058375 5.3490763 -2.462628 -5.741557 -3.7532248 1.5191433 0.49253437 2.0867364 -1.2186935 2.5931873 0.056800783 0.6525533 -0.4143699 0.1557236 6.022392 -2.0703442 -6.0307775 -3.1754105 0.16695255 0.06877878 -0.49636477 -3.0866535 5.906074 0.8997618 0.32783613 -1.8856137 -0.45002818 -1.000261 2.7188838 1.4548575 -1.9336047 2.261128 2.5295107 4.225229 0.25608474 -7.6179576 -2.372509 1.08877 -2.1851566 -2.7588286 1.7912421 -1.1991911 2.0200284 -2.1648953 2.7671883 2.5085964 5.614431 -2.1775227 0.49192744 1.7075866 3.212681 -0.6839744 8.435029 7.07638 -0.4454704 -5.7107615 3.2262626 4.27268 1.197567 -2.1116924 -0.30923393 -0.2686466 5.2361445 -5.7057004 -1.5382323 -2.4892251 5.091035 1.1626812 5.212679 -2.9249377 8.309846 -2.2218177 2.1780477 -7.9932327 -2.9149175 0.30355775 5.252147 3.5031054	N-acetyl-D-hexosamine 1-phosphate(2-) is dianion of N-acetyl-D-hexosamine 1-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a N-acetyl-D-hexosamine 1-phosphate.
123831	-0.88639164 2.335446 -4.717659 -1.8150811 0.15971723 -3.5038023 -1.3075554 2.6287427 -4.6642256 3.8422327 2.958246 -7.235045 0.68324697 -1.5533664 0.1630381 -2.3585646 -0.104561076 -1.8633523 -8.3229265 3.1587632 -3.2103806 -2.5605464 -2.143296 -4.4372053 -1.3265187 2.2004893 -0.69409 2.119158 -1.8892667 -6.8752303 0.49860343 0.56280804 -0.45158428 5.2624226 3.8227673 1.2728908 -4.139443 4.3114223 1.4802274 3.0087268 -2.6315064 0.2074064 -1.3851485 -0.7553377 -4.7564235 0.34304407 -0.7313744 -1.17127 -2.0059123 2.8006465 2.2723858 -0.91659325 1.3646138 1.6279674 2.9408195 0.22020563 -0.07848416 -0.88575286 -1.3267716 -2.3212261 -1.1240011 -2.6092842 3.8100224 6.214792 -3.5496268 3.2885656 2.145593 0.610654 -1.2766805 0.85542375 1.4055722 1.9703653 -5.5043235 0.99759674 -2.3477664 -0.8632625 -1.1179554 0.56500584 1.7386547 4.7941036 -4.1934705 -1.8527787 -2.5715718 4.6016498 2.7000513 -1.816874 1.4340608 2.2159357 3.7394938 -0.34251377 -0.7391601 1.7271749 -1.7130537 1.535252 -0.9605876 0.29421517 -0.39544296 -2.624761 1.2805562 1.4320278 2.1499202 0.46690115 -1.7258666 -1.0238328 -0.2645312 0.09602773 0.70790666 -0.20129833 -1.6759394 1.8515645 -3.8104515 0.7884591 -5.010806 -1.0435045 1.1677992 -1.5266671 1.9782466 2.8362074 0.27833438 3.719719 1.5024738 0.10778093 -2.728119 0.3867233 0.40316743 -4.024916 5.0210724 5.8441906 0.25418168 1.1046517 6.7388034 -1.2323608 -3.4570608 4.1549244 2.126381 -1.9107615 -0.2476269 0.25253922 6.587352 -1.2092073 -2.364797 -0.018216386 0.80877376 1.8572955 5.5292478 -4.57649 -2.126696 4.4029818 -4.512495 1.0006759 1.981532 -1.410301 -2.646036 1.9846553 -0.13721383 -0.16389626 3.7371926 2.7895253 3.927151 -1.5743659 -3.9135883 0.10719368 -2.986112 -1.367688 1.6521089 -3.324915 7.1569014 4.6238856 -1.2570918 1.0497867 -0.35230827 2.4811845 1.499352 2.0658364 0.7322494 -2.6247056 6.7666483 3.4870436 -6.179895 -6.133996 2.8568048 -1.2131011 -3.8389492 -0.55236506 3.9030812 2.296934 -2.6190655 -0.07841898 1.9253504 2.2870226 5.484701 4.104144 1.5127897 -1.2792418 -1.7233096 1.0168458 1.3588037 1.3715321 2.0516143 0.01657188 -2.3961468 -2.6333709 0.9946121 0.7381772 0.68454105 -1.9272586 1.8972342 1.2540563 1.5962515 1.8991046 -0.52279174 2.422777 2.4829926 -1.57659 3.2589219 1.7400794 -2.387626 1.2657287 2.8173923 0.5189006 -1.4617631 -0.44316643 -2.03873 2.3327162 -6.922506 1.1276515 -2.4683707 -1.1882105 -4.406066 2.9885478 -0.059995294 2.4084058 -3.7531128 -1.3937831 0.7219498 3.3001525 1.1222637 -1.1836364 -0.15486664 -1.3855468 0.8166208 -0.008917332 0.5175856 0.58073556 -2.1275933 -1.6791229 0.8430836 -0.8854713 -1.7337337 2.223568 4.059561 -0.36896837 -0.6175973 3.9971344 -0.4334114 2.28009 3.0623183 -4.9132805 0.37200543 -0.56921786 0.86354315 -2.2948627 -1.150533 -1.4718739 1.5894039 0.9839801 2.7597163 1.431669 3.465484 0.6041064 -4.684679 -0.6115481 2.2701855 2.5333037 2.5613604 -1.6327133 -1.5202819 0.83496165 0.94415414 -2.356944 -4.3450227 -2.9712038 -0.25537732 0.19608817 3.4428706 -1.7552037 2.5243225 -0.11927801 1.6478093 0.42498887 4.269815 -2.5818245 2.5988188 -1.4849454 -0.22223239 -5.2583976 2.2784936 2.6837487 3.4632053 2.0243597	N(omega),N(omega)-dimethyl-L-arginine is a L-arginine derivative having two methyl groups both attached to the primary amino moiety of the guanidino group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a non-proteinogenic L-alpha-amino acid, a member of guanidines, a L-arginine derivative and a dimethylarginine. It is a conjugate base of a N(omega),N(omega)-dimethyl-L-argininium(1+).
56927848	-4.489061 12.397737 1.9311563 -5.179414 -0.19961935 -27.928009 -0.99186397 4.696173 10.642002 5.777621 4.2164865 -14.141408 -8.805028 10.992294 3.321858 -5.32571 5.9930253 -7.1511736 -35.86651 14.844873 -12.64215 -20.784367 -15.633107 -13.853838 -11.94067 4.9827747 4.918386 15.400674 -2.5055819 -13.611942 3.660952 -6.9681854 3.5395865 14.945871 25.729118 5.8860965 -5.2402334 16.246107 -0.23244137 3.4331284 -11.215667 1.6526797 -1.7635275 -1.5078417 -12.788105 -1.5547972 -0.38559794 9.9086275 -2.3870473 26.229364 15.714675 -1.2704902 12.923237 6.9863744 16.917463 -5.024941 -3.3549116 8.630954 -4.3834047 -5.078389 3.420425 -12.398974 5.2566185 12.790982 -7.6508665 2.3702652 7.8558617 7.2860804 1.9881343 -11.010135 3.2889378 7.409417 -17.516363 5.551159 -3.6555674 -7.1519394 -22.786367 18.344233 4.0455604 8.622197 -16.25216 -11.653123 -4.48893 10.454228 7.1777735 -6.752276 12.33525 4.66573 18.309351 -9.575154 -2.0131464 0.017153308 3.5545297 5.544385 -4.2798533 -2.0777385 8.691792 2.970446 -1.4288591 -0.13584365 10.978977 0.94316006 -21.861732 -2.3656962 10.135583 5.538574 -1.5677897 1.6937732 2.1024752 13.4117155 -13.205691 2.7833204 -3.971033 -4.004403 18.94477 -11.343342 -4.5387716 9.421821 16.164614 16.883572 16.36729 3.7128317 -18.176016 -5.4192777 12.863634 -30.062197 26.994583 18.847404 -13.39395 15.2664585 9.708033 1.4676502 -22.150883 22.271238 31.677078 0.7431389 7.585114 -2.3773317 28.23311 19.312212 -8.635048 -2.7278337 6.1806107 10.992713 33.039738 -18.053877 -11.282583 26.06796 -19.383352 -0.23645818 10.967952 3.0717556 -22.669748 7.37694 -0.24031311 4.47981 24.343283 16.050425 28.283365 -9.776141 -25.227266 2.4006147 -17.138012 -7.763141 10.498036 -6.50117 37.36381 14.69468 -15.789954 0.07848024 7.579717 16.06341 11.12815 -3.2582114 -3.4700282 -2.0623093 23.531303 17.912098 -10.041213 -6.14962 -8.154399 0.8118244 -14.528244 1.4726704 8.111535 -4.063632 -1.0733836 -7.014409 6.614583 3.5378227 14.129254 11.571846 3.0856104 3.840822 -0.6613388 11.014375 6.4634857 3.0891604 4.268313 2.9662685 -1.9055501 -4.9082384 8.900543 18.071003 7.47604 -2.6975126 1.8951542 -4.7032547 3.8198974 7.394423 4.083465 -1.4828377 -5.1329694 -4.4145083 -2.8698664 9.573489 -4.9509254 0.5167988 7.26497 -8.317052 -3.0785394 -2.6037717 -7.6515074 11.411163 -17.010698 -9.591373 -13.21603 2.30853 -0.55122304 7.69522 0.44100976 5.694154 -0.1545081 0.45192003 -2.1069198 -1.4758486 16.958454 -0.4935503 -16.633179 -9.475988 -3.8830912 -6.0933356 -3.4848106 -5.380984 12.481045 4.204885 3.6618657 -8.9424515 -7.8538156 1.3616351 12.755401 7.0861855 -5.868458 9.6719475 4.9909134 9.075086 5.299511 -20.82107 -10.453701 2.1076884 -5.6354995 -9.32623 -1.1749029 -0.67623913 1.4126356 -2.8078797 10.101803 4.3813453 15.307771 -4.3216367 0.88368416 -3.6680596 0.60874414 4.4640245 19.23747 20.892418 -0.56920874 -6.5766873 10.198527 4.2261276 -7.450876 -2.8651247 0.12673737 2.4011464 16.733767 -8.203093 -9.583278 -5.276273 18.773577 7.448903 9.682225 -6.8451185 27.075127 -7.2739067 3.7144768 -22.208323 -1.4370754 -5.495185 9.872962 8.406206	Tunicamycin A0 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 11-methyldodec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
6971273	-1.757667 1.5362304 1.0671394 -2.5231466 0.09636533 -3.632 -3.4667172 1.9999833 -1.2996233 1.0111269 2.1290553 -2.7507255 2.6829855 2.4378674 1.0712045 -0.7682376 -2.408336 1.485856 -4.419755 2.1160564 -4.976576 -1.8009549 -3.6201074 -3.074533 -2.119216 2.2191231 -0.58967745 2.6566777 -2.2818336 -2.702595 0.16614816 -3.2558095 1.1163874 0.4469558 1.3322588 0.42115 1.8008264 1.9350846 0.29283354 2.7834532 -2.276534 -2.8541212 -0.6063719 -0.17057787 -2.0994155 -0.90670264 2.3679833 -0.20260131 -1.3061211 1.6710536 3.4132605 -0.46802977 2.9500165 1.5174036 2.3475475 -1.3967931 1.2066905 -0.62232316 -3.305665 -0.46760845 -1.9946593 -1.6461011 1.7385495 2.0534863 -1.051474 1.4748887 0.021854967 -1.0695326 0.7553439 0.16967344 -0.5121975 3.261332 -2.7533584 -2.0348938 -2.5588477 1.2793033 -2.464304 -1.4856045 0.7615445 3.9555087 -0.08004743 0.5534062 1.1290851 1.7182263 -0.49556893 -1.2680926 3.6128094 1.0946351 1.7074428 1.9194132 -2.4411964 -0.6638049 -1.1271732 -0.85556644 -1.1624129 1.9788877 -0.593862 1.550135 -3.1602526 -1.4447618 0.8805417 -0.08369256 -2.731757 -2.8595612 0.14820398 -2.0309834 1.4094882 -1.5019209 -0.21843386 1.7260071 0.20419884 -4.4441013 -1.705872 0.09285425 3.5125663 -1.1931865 3.7002912 0.7656232 3.6051142 1.8415377 2.6738977 -0.9343398 -3.444488 0.71259093 2.2967417 -3.4486258 4.5859046 3.751353 2.6006417 0.5225295 4.769538 0.21729185 -4.0421653 1.3789023 4.0663586 1.8410919 0.5798102 -3.016053 5.592783 1.6137699 -0.86880684 -0.13013741 1.7553416 3.99314 3.5826092 -5.7198167 1.7058461 0.76607126 -4.2150383 1.6448615 0.92582315 1.1267681 -7.5570264 -1.5057868 0.7009028 -1.1009952 4.5956087 0.5538586 1.7730881 -1.5494606 -1.3163184 2.8709648 -1.8211503 -4.421952 1.5377679 -5.678423 2.9773824 1.3883253 -1.0719382 -0.07806251 -2.3134215 0.8011703 1.7598629 -0.9444198 0.8160105 -2.7628965 2.080039 2.334304 -1.5639254 -5.4185596 3.842437 -0.8701399 -0.99679685 -0.952531 4.552986 -2.723191 -3.4689488 2.6400263 0.939429 1.9075029 7.4195848 4.472784 -0.96689236 -1.3495257 -3.0487912 -0.2045497 -0.18906084 -0.8977573 0.03232614 -2.5915787 0.6556412 -3.8304543 3.364346 1.9029237 -2.2380362 1.1669167 1.4552578 1.7138219 4.2709427 4.1013265 0.48692352 2.0867844 1.353643 1.5742778 2.4049692 1.4371675 -2.6746018 2.3137298 0.36718738 -0.33434898 1.8080804 -3.9319975 -3.1642077 -0.2050672 -5.1347985 -1.1102955 1.20126 -2.0749483 -0.7407322 -0.10359497 -2.6125033 2.8556242 -0.6023725 -1.8413737 3.360135 0.113975905 1.6663636 0.039586633 1.8714653 2.396741 2.196598 -1.1588488 -1.6744695 -1.3625116 2.782285 -2.1960506 0.6266495 1.8097073 -2.1997347 0.86909795 2.30772 3.1814003 1.054821 2.645753 -3.241755 0.6066287 2.776029 -5.552181 0.9618532 -0.4806195 0.20800394 -0.5410054 -1.1651541 -0.52183354 -1.9425769 0.76020056 0.09612208 0.56924427 3.267438 0.52285564 0.06530368 0.05502072 1.2886168 4.875231 5.7619004 -4.692723 3.7328148 0.84219724 -3.268912 -1.7535129 -0.88847595 -3.0480459 -4.3494906 2.1125572 5.107841 -2.9415724 0.3276582 -0.1900267 1.3101304 -1.7113239 6.098584 1.8006058 1.9377508 -4.238317 -1.6385705 -1.8414575 -1.5973524 0.34485486 2.880721 0.22523594	N(alpha)-methyl-L-histidine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(alpha)-methyl-L-histidine. It is a tautomer of a N(alpha)-methyl-L-histidine.
70789064	4.814733 7.6480966 4.8220816 -17.569252 5.6787076 -10.42824 -5.287531 13.523155 -12.9492655 6.6020203 11.575965 -19.734617 1.3962312 -8.912582 -5.011346 -8.9741535 -5.960274 11.892545 -18.966095 -2.4136682 -13.546943 -8.743664 0.24847609 -30.180664 -4.093996 19.081005 1.7917782 16.002306 -12.774941 -11.449004 3.7013075 -11.578662 -1.7855092 12.750119 13.693904 13.256634 -13.440522 32.12497 -6.199725 17.023478 -5.8144817 -22.396496 -1.1936723 -3.9554746 -21.817247 -1.2836514 -7.183588 8.687568 -1.6309574 16.290998 15.096474 8.776784 12.90134 12.274181 11.061298 -16.824142 5.3876166 -2.1745267 2.0014102 -6.6890464 -4.8006244 -24.615942 4.4561243 27.786682 14.716347 1.1366421 -2.3146904 -2.9275951 5.0736313 -3.9610083 -2.2577963 -5.402406 -9.011931 13.963142 -5.3237214 0.76442605 -0.6356886 11.981616 1.8844006 2.2913635 -16.92232 -4.813404 1.3946899 15.847077 5.8429213 -1.3907976 9.3088875 7.35132 27.414244 -12.078459 6.4731545 15.066198 11.686418 -2.8058946 3.5231974 -1.7376252 2.1781425 0.41150492 11.378153 18.99268 12.245145 12.074072 -11.114709 -1.484595 -18.787128 11.190933 3.46176 6.5436816 8.325878 20.43073 -11.06681 13.768637 -16.890036 -3.7824945 4.3039627 -4.2076178 -3.4167056 9.168517 13.613281 22.067043 25.337004 10.435529 -18.1338 -1.190223 8.06418 -30.596315 14.658201 23.766438 3.6722584 12.58474 25.771864 -15.129135 -8.104872 10.174301 14.619197 -6.784726 10.427347 6.3730693 30.196814 -4.0691576 -16.123472 2.8592951 2.7052157 11.639607 25.10633 -33.07582 -11.939414 24.602491 -18.256615 3.4876993 8.113613 -0.38453186 -13.734242 7.417525 -13.209435 8.254105 13.632193 23.09014 32.408405 -0.6453037 -20.937374 3.8449042 -13.994881 -17.09856 17.297802 4.178318 13.477606 19.97308 -9.41393 17.161465 8.672077 19.972322 -3.626332 0.7856349 -6.3949614 -2.0632913 31.135588 13.078888 -30.488758 -31.898619 2.5539587 2.9500537 -10.3298 4.71768 16.805126 10.754876 -3.2955658 1.1130612 13.153983 21.698328 5.660485 27.7302 -8.775618 -1.4974945 -1.7775722 3.4089289 0.34863922 16.550026 12.374987 3.1712954 -15.176702 -2.6103559 8.177899 8.008849 4.233802 -19.482124 1.3106971 1.4732182 -0.5465026 1.1892523 -8.764436 -2.6439657 12.31462 -20.362993 -0.24203247 -0.952825 -17.967913 -3.1799545 19.068043 -9.202949 -7.726694 12.838685 -10.802318 10.44808 -40.377083 4.709077 -11.332732 0.5741796 -16.190437 18.672733 -1.6844516 3.294839 -14.305451 -9.330419 1.6867323 0.55604345 24.466072 2.8255079 -9.543811 4.4874096 -1.8130488 -8.907121 8.197592 -5.878977 9.285529 8.984255 6.153367 -7.350009 -9.414099 17.321854 13.454927 -2.4111822 -2.5415103 5.842313 2.8659396 -8.043406 13.030313 -17.378521 -16.034098 -9.529747 3.153687 -13.17196 -0.88108826 -9.400946 12.839121 -0.9739108 1.2761592 -15.412594 18.285543 -7.563391 -12.172767 -9.36964 1.6770011 4.910679 1.9648567 24.698996 -10.609112 -10.2835655 16.561956 -9.686775 -11.958015 -2.937977 -6.239021 -5.7996216 20.680302 8.985018 3.135624 0.29979157 15.084987 12.797672 19.23204 5.2483926 13.838676 -0.37360713 7.486549 -17.898153 13.066649 -1.2851588 10.584652 12.196824	N-triacontanoylsphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as tricontanoyl. It is a N-acylsphinganine and a N-(ultra-long-chain-acyl)-sphingoid base.
70690648	3.6749887 9.32175 0.8767585 -4.950557 -5.851662 -13.280036 -8.997239 -6.210367 6.070162 7.048049 10.155995 -5.9973726 -2.0983322 16.73646 5.3819895 1.1501772 16.823402 -3.4468231 -19.260208 14.063834 -3.2823622 -9.905317 -9.161985 -1.9273268 -12.462584 -1.8412257 -1.2570368 18.63204 -0.08587183 -8.608521 4.425745 -2.7094278 -2.471829 12.032294 14.140973 -2.5971477 -2.5044844 13.10952 -4.069904 -3.2295446 -9.395803 12.260082 8.327935 -8.32076 0.4654108 -11.477796 2.029245 -3.507474 -2.0198529 9.372014 12.730128 -10.820465 6.3412724 0.03341962 5.9726334 6.8066506 -7.1652627 5.611265 -10.407246 -2.4717083 8.18573 -9.43889 -4.9911594 23.179213 -2.839623 -5.052533 2.3855782 2.4406123 5.12365 -1.7401985 -11.278152 3.1212444 -10.151792 4.5642138 4.746478 -3.0882785 -11.952537 16.554003 3.7407525 14.756463 -5.44408 -3.4868698 -2.2431056 9.420245 -1.4082414 -10.1698065 5.388683 -4.684794 20.809942 -4.4444947 0.73358583 0.8671557 -1.4648051 3.9255238 -3.5333507 6.351241 3.0489025 3.285736 -2.1646888 -5.4655128 3.9006197 -9.214275 -12.311523 0.08333498 8.502839 8.238382 1.3798714 -20.15189 -7.2448807 14.331732 -5.354306 1.3939781 -0.091979295 -2.1131208 19.121227 -7.900196 2.5692983 4.73653 7.990059 4.856561 3.3194485 3.2134473 -8.197496 -0.620322 14.401203 -23.125446 16.066633 5.5714116 -4.1272283 13.134 5.0543256 2.9121041 -17.71138 15.617542 17.919489 7.777964 4.2897377 1.3593295 13.133156 14.0189295 -8.05158 1.477115 -3.9653099 -3.351244 11.240647 -12.718664 -8.6118965 10.773073 -8.419099 2.7912943 2.828101 3.236299 -13.2482 5.0637555 2.3193588 5.702542 10.546198 7.6034083 15.682631 -9.042972 -16.684252 -1.6874973 -9.184826 -2.914378 -3.4303992 -4.636776 27.310009 10.98281 -20.307196 -1.7836001 9.02653 10.654403 7.2566833 4.540445 -3.369298 -5.0275707 7.4681706 13.592696 -7.8881426 -0.797889 -2.9926772 4.72808 -11.641148 -1.233574 6.0006185 -3.8162093 -7.379836 4.7024493 1.8081381 2.6814406 8.70349 2.0353117 3.3259008 -3.36615 6.200454 -0.4634403 11.099704 -2.966721 4.048792 6.412333 3.3783064 -0.49451607 4.5956187 12.92823 9.240301 4.041348 7.526802 4.1730857 6.705876 12.733643 -2.268222 -3.6060894 -5.8211784 -10.041768 -0.33599934 5.1305003 -2.6246185 2.4037836 4.738011 1.0219755 5.8012385 -11.036988 -4.356131 4.124548 -7.091635 -9.160191 -2.3943439 2.373152 5.7419443 4.3062744 7.374964 7.003068 1.7402642 -2.3202844 -1.4600897 6.3786354 2.0119233 0.52425456 -9.835708 -6.5139446 -4.421436 0.7622133 -4.8548627 2.727769 -3.603425 -5.74728 0.5580232 1.5948485 -4.3253403 -6.171271 0.8257775 2.0371528 -0.6609012 -0.7413921 0.92822814 8.933199 -1.2921507 -9.004165 1.8359957 3.357323 -9.86934 0.20513304 -5.8982625 -1.3000141 -2.1655633 -7.3329153 -3.7718887 0.62778306 4.041692 -1.5989919 2.7542202 -7.458532 -0.80346584 9.748845 15.852769 -2.2104547 -1.1895512 -0.99061334 -0.8617976 -1.3524141 -11.889843 -8.935647 -10.776579 8.492716 3.2712708 -7.6533384 -1.779815 -3.918243 6.897368 0.020607159 4.5715823 -3.9155192 23.49345 -1.8986056 0.020845458 -17.118513 -1.2280718 -3.9730701 4.9828625 13.939957	Neojiangyouaconitine is a diterpene alkaloid with formula C33H47NO9, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a diol and a tertiary amino compound. It derives from a hydride of an aconitane.
45266824	-2.1054268 61.660862 17.55871 -3.480202 -2.91315 -107.40482 7.377275 5.5855923 56.712162 20.237417 4.3366284 -27.43462 -49.59261 40.530838 20.066168 -7.395044 29.356363 -30.265795 -131.22328 69.462006 -38.348663 -79.54465 -64.17833 -27.275002 -53.014576 19.018127 10.566631 37.31273 5.071583 -28.656649 12.64006 -11.731632 12.059588 47.737503 92.29302 1.615632 -20.364107 57.071056 -0.6713736 -5.1801543 -63.36461 25.005367 -8.633883 -3.9790561 -26.203747 -1.206594 -3.9413824 30.755846 -15.016417 95.40675 43.744877 -15.294734 46.00115 9.143665 70.70292 6.2571726 -14.894651 49.749874 -26.091898 -17.76375 23.688583 -44.31773 11.888901 53.93218 -28.342602 -5.769527 25.483974 20.04625 3.2726436 -32.26823 0.6206825 30.210253 -54.609222 24.740423 6.0952787 -21.966295 -79.575195 64.44586 -3.3865 21.505405 -44.486034 -39.244587 -18.976341 13.040657 24.04116 -16.067638 52.349113 18.356422 50.45089 -20.085995 -4.837893 -11.142786 -2.2891777 9.766059 -10.932068 -13.04195 47.699585 5.800265 2.394785 -16.843025 56.33501 0.11871332 -70.970695 -10.485912 42.662624 15.60957 -3.4034438 11.9728155 11.458573 28.699966 -38.3771 20.377798 16.622757 -8.057052 80.50697 -43.58385 -28.816643 20.048996 56.167564 36.269165 45.625034 20.032806 -81.44882 -14.889869 30.981472 -95.339806 78.69887 50.763126 -62.148006 41.405445 4.4868436 21.57456 -65.85736 78.22077 119.84805 16.074078 34.889698 -13.019397 81.96358 65.79742 -36.426716 -1.1360629 16.945002 26.3019 113.13124 -49.04851 -38.37148 87.62456 -61.89118 14.855559 48.535446 25.823359 -57.02939 13.100664 -1.5502557 42.317616 100.894135 61.877247 94.729 -26.689938 -83.07038 2.1038485 -51.27093 -1.5052276 25.804506 -17.762455 147.58928 27.662304 -51.92538 -0.5763059 41.87354 55.11494 46.022186 -23.01078 -18.09492 8.17953 78.496735 61.76106 -11.864054 -5.0167136 -54.172405 4.3598814 -54.70946 2.6626184 19.790138 -10.839081 22.99184 -38.85767 23.69369 -5.897123 36.882534 36.68015 17.678885 25.692694 4.0529056 42.801838 20.55159 5.4736657 4.368224 5.65996 -2.937697 -5.2097125 39.391953 66.623985 38.818485 -2.0265925 -11.143871 -2.071767 3.0733037 47.722244 20.713243 -9.896034 -42.422256 -16.901098 -21.068523 38.428646 -12.509273 6.360649 37.17567 -28.23761 -16.277864 -13.419994 -0.5576548 56.67269 -31.767828 -55.160404 -51.04457 19.168259 16.764107 22.361082 4.9232345 21.160334 12.997413 7.9199185 -7.3476243 -1.6133734 62.167297 -1.5257819 -70.34499 -39.70835 -13.8089 -10.184987 -6.025897 -7.9218545 54.42544 4.0887127 -4.818232 -36.755566 -8.589982 -11.26966 23.498997 16.60395 -28.683043 31.586733 34.00628 43.439217 0.6101099 -81.515015 -29.99278 23.643963 -40.372036 -30.244347 16.979677 -3.5175936 19.72302 -26.861586 41.491062 16.176382 42.990505 -17.669737 5.3264203 14.596273 -0.32070577 -12.234739 83.73284 79.333855 -9.697406 -45.553 28.721113 29.525303 14.728497 -20.94932 2.0555615 2.2725978 49.137302 -49.22304 -31.315674 -20.10315 56.12189 8.45823 21.483343 -43.947277 92.16752 -14.509255 17.089714 -75.25181 -19.36392 -19.780464 45.081444 27.501959	Salmonella enterica sv. Minnesota LPS core oligosaccharide is a branched twelve-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from Salmonella enterica sv. Minnesota.
96647	-0.73112214 7.8905425 2.5526345 -1.709281 1.1005969 -13.654199 -3.59677 1.5321496 3.9145894 3.0894592 4.051582 -5.276729 -3.867424 5.722471 3.9833925 -1.9532669 1.7080255 -3.205418 -14.295508 7.286583 -5.21045 -7.9033237 -4.4095984 -5.3187413 -5.4587846 0.57030153 -0.2247575 4.680323 0.24606057 -4.034247 -0.74737006 -1.676097 2.912137 4.0343676 7.0378423 2.8720179 -1.2638818 6.2378592 1.3431838 0.9248048 -6.9118743 0.68080294 -0.33434626 -0.42744836 -1.3460948 0.27820373 3.751896 0.602846 -1.962202 8.457213 7.0918756 -1.6122969 5.192169 2.0082421 5.5436926 -0.8850874 -1.7448143 1.6941718 -4.9196625 -0.13045263 1.8952131 -2.5354512 -0.2610624 1.5274689 -1.5256273 1.4354305 1.8357143 2.5871913 -1.6002326 -2.6532602 0.50272024 1.359387 -2.7630136 3.362063 -0.60171735 -4.776331 -7.2834735 7.5638833 3.6400285 1.8099804 -2.2657871 -6.68976 -2.5172405 0.54366624 1.8787812 -2.8263183 3.7119832 0.5086436 5.2985573 -0.96542984 -0.6177212 -2.939873 -0.47830185 1.5550432 -0.38515532 -1.1973605 4.590496 0.31097645 -2.707518 -1.31379 2.120504 -0.60004723 -7.136982 -1.2776786 3.3682036 2.2116094 0.4356574 -2.1381109 3.8738375 0.9155078 -5.8415565 0.911256 1.0038989 -1.5689101 8.528665 -5.7933483 -3.2558656 1.714087 4.782398 5.434838 6.2507324 1.0203594 -8.246075 -4.8365664 6.3697643 -10.487053 7.8434076 5.8795543 -6.020674 3.2687545 -0.56968546 -0.37360469 -7.7184043 6.9569845 10.312078 4.7875485 2.7958179 -6.4604044 7.298126 6.9437494 -2.7371752 -0.09484282 1.4152654 4.065256 14.795911 -4.570312 -3.4091818 9.173845 -6.4093056 1.7406268 8.410659 -1.3741877 -8.663814 0.43333715 -0.40974224 3.9529777 9.188456 3.313405 7.3906155 -3.6911573 -8.534003 0.6205111 -5.9435515 -0.7617685 4.715957 -2.042922 16.24644 5.2714596 -6.4889083 -3.138694 4.412804 4.5970263 6.704517 -3.7969003 2.5111983 -0.63990587 9.433999 5.847309 -4.421558 0.47801468 -1.9732653 0.77412224 -7.668452 -1.183653 1.3391224 -0.6829428 -2.0528064 -1.6691587 0.32443273 -0.812771 5.887886 2.6409092 0.017005298 1.1048012 -5.3191557 2.675288 2.4640675 -0.22576374 -0.29737103 0.011066772 -0.6029953 -4.8251004 4.615437 7.1224723 2.7411618 -0.9814234 -0.92680174 -0.8224503 2.7241 6.2971187 -0.71627206 2.6281135 -3.880923 0.33073646 -0.18593666 2.0655766 -1.8633461 0.97989666 1.5261649 -4.4381456 0.55321836 -4.287859 -2.6855109 1.807268 -3.4337354 -5.344296 2.531338 -1.7835708 3.5700648 -1.5796952 0.8991032 5.9287453 2.7951236 1.1735349 -1.5787992 0.05759117 1.963177 0.95555794 -4.130297 -1.9695549 -0.7957096 -4.4077687 -2.8081632 0.1268272 4.353351 0.06693557 3.340969 -2.7403967 -3.897573 1.7508981 1.0581179 5.881407 0.8218824 0.27150118 -0.37180108 2.152474 2.2974927 -9.373044 -2.2966447 -2.640644 -2.9897656 -3.8481007 0.34520602 2.0007606 -2.282412 -3.1384726 1.7503967 2.9421012 4.759854 2.344038 2.1518507 0.52104497 2.7982981 5.4330153 12.38621 4.241604 3.3380296 -1.4113815 3.9285357 1.4875712 -3.4472349 -5.1768427 -2.7745578 2.1525178 6.512057 -4.7489285 -0.16387138 -2.710246 6.7325473 1.2558894 4.3699236 -0.061918788 9.771909 -2.808686 5.22763 -6.108061 -0.60371727 -2.0822759 4.777695 3.3832276	2-nitrophenyl beta-D-galactoside is a beta-D-galactoside having a 2-nitrophenyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-galactoside and a C-nitro compound. It derives from a 2-nitrophenol.
182259	-1.2274586 3.265864 -2.1817045 -2.4488883 0.86647606 -7.077237 -5.8701224 1.4847741 -1.8812762 2.0279827 6.4620023 -6.6947703 1.1253004 10.637753 5.701075 0.77838767 4.456987 0.82417536 -9.205721 5.6285267 -3.204501 -3.8711135 -1.1976062 -5.967564 0.42105448 -0.10727908 -1.6973078 9.113989 -1.3907299 -1.3766335 2.2852457 -1.4631605 4.5433326 4.859711 0.60178185 2.175972 0.60091287 2.486756 -1.2726268 -3.2813592 -3.8723037 2.7511683 2.4209235 -4.555406 2.2426386 -5.289961 7.552493 -4.46253 0.46660686 5.7432323 5.131897 -1.8683162 3.4355495 2.7081075 -1.4692317 2.85797 -5.3440003 -2.1727655 -3.3327966 -0.6604505 -2.5135224 -1.6692793 -3.4977548 3.046124 0.13610926 -2.7680354 0.9385434 0.7992235 -1.0412917 2.5364015 1.3675188 1.0303428 0.73208046 1.18553 -0.5943239 -3.753635 -6.9610667 9.080005 7.13205 4.970231 1.2071187 -3.3240824 -0.109209985 0.025081508 0.36879852 -2.888944 -0.004751444 -4.925394 10.064908 -3.8832874 -0.9595404 -5.771234 -1.653125 -0.20341243 0.38932097 1.3605862 0.10915727 0.6589621 -4.865053 -0.7659935 0.124033235 -7.2230635 -7.321258 -2.7457433 6.205586 3.1382017 -1.8666664 -5.8389044 1.4165123 1.4042358 -3.418288 -3.0164983 -1.3460138 -1.4307792 8.168564 -5.1035028 1.815723 -0.3564265 2.9554582 5.1869984 2.6037638 1.053995 -3.6862414 -0.9992609 8.634007 -7.8733764 4.707255 5.836179 -3.2788851 1.8114394 1.468889 1.6063262 -7.540993 -0.7052804 8.55376 5.892248 -0.46860367 -2.110957 2.485607 5.975648 -2.7510889 -0.52229106 -0.6290432 3.407577 6.6809206 -5.8673754 -1.8077058 0.2096955 -6.477585 2.4963622 6.1570315 -3.3122444 -10.606513 2.2431557 -2.0119884 1.928993 5.5766006 -0.5039923 0.10694322 -7.01801 -3.7239742 -0.90029395 -1.9492279 -2.7921925 4.952429 -2.901348 9.606189 4.2371383 -2.1446154 -5.1114545 -0.7927275 0.91069233 5.2949295 -2.268973 1.1692134 -2.4945855 2.2853565 1.7268716 -4.631334 3.486573 3.9227788 -0.38439494 -7.538659 -2.2447925 4.244825 -1.3351831 -3.9295757 0.6156578 -0.9839677 2.1053853 4.650354 -2.3573725 0.6635732 -0.13308439 -6.0592875 -0.63719666 4.018553 -2.2238617 -0.16792844 -0.6389034 3.428206 -6.4739103 2.9686666 3.147092 1.257145 0.09212766 -1.9124856 -1.1369174 3.931027 2.6988697 -1.1138122 4.564469 0.521046 -1.6757363 4.16297 2.348319 -0.55379075 1.9696318 -1.7037909 -3.1651444 4.654536 -7.9939666 -5.79777 -2.1505997 -4.948568 -2.286983 4.7865877 -1.9405922 0.2134932 -3.8372474 3.541094 6.927947 3.1416464 -1.927269 -2.3965755 1.8210982 -3.0823176 2.2818115 -0.81849927 -2.7646368 -0.053232335 -5.8859744 -4.1843143 0.73897743 -0.05888832 -2.1838477 3.4467788 0.0007409975 -2.6131227 0.42225128 0.8983968 6.475287 3.5437484 1.4236484 -3.7020998 -0.3567814 3.2746851 -5.765897 -0.4415707 -4.8239217 -2.1398678 -4.1819863 -5.0260262 3.122584 -8.680241 -1.8242198 -1.7385242 1.0708183 1.1122746 4.765873 1.7223394 -3.3244908 0.022232682 8.724119 9.219951 -4.716812 3.6254458 4.7845426 0.29330578 -0.8502386 -9.271066 -7.0448585 -5.27636 6.6922736 4.660818 -5.6288652 2.1421084 -1.5120153 7.038287 0.99964345 0.65283394 0.81634754 7.7070804 -1.495281 1.8138014 -5.4332776 1.8190601 -3.564249 1.8400866 5.292137	(-)-vestitol is a methoxyisoflavan that is (R)-isoflavan substituted by a methoxy group at position 4' and hydroxy groups at positions 7 and 2' respectively. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan.
5459911	-1.1311296 20.340012 -7.104713 -4.828832 -12.588974 -17.342052 -6.1645513 5.4946213 9.292485 2.7560148 1.0491613 -14.781609 5.1411333 33.055515 4.8144875 -8.880858 19.31065 -1.2748905 -35.928356 12.803824 -8.37173 -16.624773 -8.190837 -18.272478 -15.0264845 -0.6504649 4.252599 18.45172 -9.396271 -8.835203 -5.455324 -0.93953264 9.0526285 19.130331 23.88805 13.509268 -1.8618318 13.851889 0.5441238 3.3828692 -3.6045222 -2.5462801 -1.1933677 -15.041328 -9.895199 -3.0694633 2.6408587 4.1559997 0.24729627 17.802158 16.88839 -5.453187 12.925412 16.260525 11.583394 0.07847637 -5.675846 -2.9492085 -6.0301905 0.4697652 0.5150755 -6.968248 -6.2172804 15.921072 -8.777097 5.945538 2.336875 14.45217 5.6086006 -11.911917 12.375382 11.403232 -21.53959 -7.003468 -3.575039 -10.846315 -28.063814 26.210688 19.431198 23.113703 -4.4474425 -17.139824 4.2415123 15.929231 3.538838 -1.4203819 6.1076183 1.8330234 14.936491 -13.826756 -10.969573 3.2588851 7.143044 3.8744965 -7.779483 3.7766097 10.55195 3.779491 -4.4645033 -1.8057961 10.294824 -18.829615 -27.786541 -7.661235 8.097826 6.466469 6.4193716 -8.146047 3.940031 3.9198933 -8.514676 0.48480308 -13.536418 -10.634546 11.305431 -11.254845 0.13000453 0.42371544 14.199963 21.241528 18.333082 -2.1384368 -19.966595 -13.043704 15.881362 -33.072094 28.762257 4.8169513 -9.154537 16.607496 13.084053 -9.580324 -25.09541 9.75558 41.165333 4.75566 7.59038 -2.42334 31.160318 28.66795 -12.605566 -7.0412817 -1.1492023 14.429176 30.458162 -17.169825 -10.211191 18.85576 -21.857775 3.7266521 9.341108 0.44027817 -45.600597 5.769226 0.8822036 -3.191614 24.097927 17.819614 22.973602 -19.721924 -21.124502 13.880434 -13.453346 -8.556312 12.804715 -5.6666155 30.641802 19.85385 -7.431339 -1.5740778 0.0130251795 14.240025 11.101294 -6.058106 -0.5580301 -2.5138624 21.482477 13.872048 0.5435804 8.050886 1.1388485 -4.9945054 -16.903173 -9.742795 11.903788 -17.608578 -18.218004 3.4730277 9.817773 -0.7042736 25.625988 19.381117 3.5111222 -0.9360968 -6.0717072 7.5358152 11.920572 -5.96607 3.7537236 -0.10204936 -5.3606668 -11.04074 12.239969 16.278326 -2.9410775 0.93369246 2.1064398 -11.225322 13.124991 8.469422 4.938098 16.819029 5.303916 -4.414003 12.057197 1.1043301 2.2322967 1.499856 9.25968 -4.411651 -1.3596034 -10.23224 -13.622114 9.606134 -25.394955 -9.976358 2.8154955 -8.702211 5.4450264 -8.057499 3.5979757 12.675167 9.729288 -12.356579 2.0581365 -2.1315992 17.35926 -3.1553526 -4.655285 -6.953401 1.560119 -12.616236 -8.315212 -7.220109 3.5178869 -2.646655 7.2770677 -1.8551905 -3.213656 3.3941243 14.6432295 9.334603 -7.280181 6.4869065 4.1939187 8.046944 15.845457 -22.149485 -5.5954223 -10.153717 -3.512172 -14.453158 -11.216056 0.76622283 -16.588974 6.584891 12.025378 2.9695644 9.180418 3.4035654 -3.1192873 1.065748 8.981451 16.261503 9.22794 6.098583 5.0521994 10.136741 8.074312 -7.876943 -22.898243 -7.466334 -11.300622 5.0293593 14.043866 -11.754839 -6.490864 -4.09381 22.787004 0.2722932 5.9592676 -2.2525964 27.38126 -4.3263564 4.563281 -14.544941 5.9741783 -3.3132868 6.955044 8.639676	Bis(beta-glucosyluronic acid)bilirubin is a (glucosyluronic acid)bilirubin. It has a role as a mouse metabolite. It is a conjugate acid of a bis(beta-glucosyluronate)bilirubin.
71581087	-1.8869464 6.465401 -3.161828 -6.5590496 -3.1059518 -11.379544 -5.0829434 4.878932 2.742028 3.832441 9.979272 -10.446314 -1.4828876 15.008751 8.8499565 -4.9303102 11.658621 -3.5907536 -23.521818 4.777743 -4.6325293 -15.314812 -3.4360957 -8.546851 -2.7015388 -0.3587317 1.9505783 15.800314 -2.9780197 -8.333318 -0.005599535 -2.9921198 6.632741 7.2527947 8.444673 7.6201644 -0.063492 6.8312745 0.8029951 -1.4291824 -3.11381 2.7456262 0.6328737 -12.266711 -0.82839954 -1.5259248 7.8604984 -2.203637 1.5710689 13.581795 10.198266 -3.1828637 9.546323 8.85641 4.9864373 2.7495217 -7.517779 -2.6816282 -5.3154345 -2.948527 3.117138 -4.8511934 -1.2059501 5.837124 -5.992999 1.6792535 4.69889 4.4989586 -0.61882746 0.48792338 3.0950465 0.6004563 -9.133759 1.1804465 -2.5394711 -4.6008034 -11.04076 12.778547 11.157922 9.063112 -3.7792482 -7.7824717 -2.2355237 3.1787558 2.3879735 -2.6907628 1.1925453 -3.2261288 11.834467 -4.046303 -2.5863037 -5.3974247 0.2637604 0.90764093 1.5345405 2.5879467 6.9675674 2.5502362 -6.1236086 -2.3944826 3.0333698 -10.878407 -13.229256 -4.0986958 8.028286 3.8438683 -0.028376356 -5.600999 4.3516417 1.3326874 -7.9342413 1.2979807 -4.21867 -2.541959 11.879631 -9.205889 1.2231449 1.5656915 6.850263 14.186722 8.446877 -0.114338815 -4.784292 -3.1173668 11.089614 -17.322767 12.678369 8.9903 -7.859518 8.245428 5.45875 3.0374796 -16.078844 9.10019 19.848131 6.9579625 -1.8731236 -5.3827605 13.757605 17.044058 -7.1004343 -4.4465537 -3.8700528 7.930732 16.800331 -15.576877 -6.1562457 6.6682925 -13.99392 -0.6300366 8.635233 -2.5872533 -21.524046 5.588258 -0.7692101 0.40297428 12.419797 5.707319 8.725769 -12.443628 -10.955071 1.5894313 -4.9016156 -8.39609 9.659601 -4.110162 18.932049 10.7158165 -10.305973 -5.319447 3.6059937 9.183707 8.880993 -1.7657363 -1.157116 -3.0104606 9.676833 7.8074884 -6.1346188 0.071070775 2.7257078 -2.3830364 -13.574813 -2.151103 4.284217 -0.8999231 -9.942793 4.1294956 0.9637434 1.1524984 9.450212 2.880206 1.9028097 1.2351476 -3.9214542 -0.8629456 7.255229 -2.2612407 -0.2744521 -0.80296403 1.010093 -9.274148 4.000438 9.747916 -1.9042299 0.52778244 2.2554874 -3.163535 7.8087597 5.226929 -3.841822 8.451524 -1.7132993 -4.583039 5.0028486 2.3216445 -1.290731 5.533479 2.2255816 -3.7499874 2.8267422 -7.1417866 -10.383041 2.2705815 -9.538984 -2.096001 6.964995 -2.1920261 4.5869155 -3.5834975 4.5260477 11.265913 2.4930267 -3.4941168 -3.697281 -1.0392102 1.6718717 -0.5374231 -4.9028707 -6.782778 1.5685619 -4.517448 -7.9993496 -1.201987 2.620378 -1.2411073 5.3649487 0.65207255 -6.436485 1.9563785 2.8485398 7.218878 2.5132263 1.7976038 -4.061011 1.2960354 6.03182 -9.166713 0.8889226 -7.448563 -3.472166 -8.487605 -4.6211996 6.375239 -7.9243674 1.5805268 0.8962232 4.1398034 3.859673 2.8454695 4.989389 -4.2823257 1.9808933 15.095191 15.209582 0.4909941 4.02211 7.5288167 3.895606 1.4886844 -14.985025 -5.793789 -6.8566585 8.116478 9.083564 -8.246097 -0.4809633 -0.3856366 13.782217 3.819531 6.7954497 -0.7241463 17.42139 -3.4332888 1.283984 -13.445325 3.4485223 -0.71781516 5.3150353 6.229161	Desmethyldescarbamoylnovobiocin(1-) is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of desmethyldescarbamoylnovobiocin. It is a conjugate base of a desmethyldescarbamoylnovobiocin.
145712517	-4.2082853 11.665419 7.2038975 -0.5723387 1.724339 -32.150955 2.5147815 -1.3993576 19.775625 6.7396626 -0.06824815 -8.355362 -15.335597 11.911621 8.743067 -4.565196 7.8391438 -13.353214 -38.966347 18.680944 -9.689479 -23.937359 -18.479319 -8.0030575 -15.838751 4.5662274 3.5866485 10.336269 2.9941938 -9.743688 3.9941847 -3.4517205 4.9913735 15.239458 28.523973 -0.281056 -7.8572364 16.90407 4.157312 -0.912812 -18.16795 5.807421 -3.6880503 1.7002662 -4.6958966 -0.53583956 -0.74384236 10.157642 -1.5723778 34.72986 12.729909 -6.106186 16.400003 2.0497782 25.120573 0.32774174 -6.014607 14.811677 -6.6327567 -3.1452897 7.0392275 -12.183315 1.0557821 10.003647 -9.765483 -0.84499145 6.2873187 6.2227793 -0.46794018 -12.834971 0.5347152 7.512156 -15.690757 7.64707 0.7982638 -9.673171 -27.88738 19.297836 -2.5962057 5.5465765 -15.512103 -12.194391 -8.136904 5.12157 8.441491 -4.3154297 15.140093 3.9574404 12.751002 -5.388364 -1.9665109 0.15666786 0.11018029 5.1857805 -3.2075624 -7.9158983 14.190556 5.3091197 1.0872378 -7.116171 15.008189 -0.98556864 -22.153793 -1.1426259 14.711852 7.463912 -0.2806093 -0.07577163 2.8993804 7.837457 -11.739508 9.113816 5.954733 -2.7059896 24.69958 -15.019907 -6.526473 7.816821 17.904299 11.608613 16.475798 5.1716886 -19.161724 -6.241288 10.230577 -33.433052 26.387178 12.365523 -20.319794 13.556221 0.22059841 6.775938 -19.319157 25.986002 34.52796 7.7974067 9.574557 -4.906346 24.763325 22.340876 -13.184752 -0.15399893 5.874309 6.6195703 35.71852 -12.170256 -11.994127 26.43134 -20.70041 3.999832 14.954462 7.5334506 -16.237234 5.972898 -0.33401498 10.773322 29.337944 16.150457 31.849234 -7.2583933 -30.350994 2.0126765 -13.449241 -1.4855003 10.415883 -5.154174 45.175793 13.079399 -18.347315 0.9738495 14.04197 18.58972 12.943962 -4.2601995 -4.412266 1.2347481 21.230413 19.902943 -4.939379 -3.4360244 -16.69195 4.453351 -15.5436945 -0.038530506 2.8393097 -6.6692567 4.6823483 -13.168272 5.623636 -1.2601495 10.656547 9.296504 3.3353808 10.615005 0.88522714 12.133915 2.1468103 1.3711313 4.4109983 4.3363066 0.36108327 -1.9376698 9.212026 21.86386 8.547239 -1.9328383 -3.9673436 1.605026 -0.9986558 13.856496 2.7848706 -4.8314185 -13.114026 -7.482227 -9.4136715 13.401726 -3.8824127 1.0986631 8.478059 -10.316557 -3.2483306 -1.9727536 -0.5534769 15.31082 -6.338196 -15.893598 -16.362965 4.2263117 7.3003955 7.870221 0.4952808 4.258157 4.408238 2.4341028 -2.904344 2.45361 18.792688 -1.0443903 -21.880995 -9.307647 -5.1876125 -2.5375416 -1.2783415 -3.86629 13.56653 3.4665406 1.3993607 -11.601798 -4.7090516 -3.4032583 4.985751 5.1152844 -9.453992 9.321689 11.4315405 14.873979 -0.60971665 -25.34153 -9.965964 6.2506313 -11.649199 -8.97713 4.202478 -1.9602658 3.9937701 -6.868665 11.2974825 8.287664 15.717984 -2.3574927 0.90587395 0.9612401 2.2681684 1.1914719 25.204865 21.759619 -1.594249 -11.057948 11.691993 10.147236 1.1570065 -5.4760785 1.5765672 0.70209897 16.57941 -14.416228 -9.486708 -7.0098233 19.352734 5.1972327 7.8913326 -9.484802 28.890808 -3.1519063 7.348685 -24.0132 -4.5450425 -6.9455776 13.05944 7.0289383	Beta-D-Galp6N(+)-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-OMe is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at position 6 of the galactose residue linked to O-4 of the reducing end glucosyl residue is replaced by an ammoniumyl group and the hydroxy group at the reducing-end anomeric centre is methylated. It contains an azaniumyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
7846	0.74228764 0.42421567 -0.036096685 0.48495716 -0.18328227 0.42986572 -2.630467 -0.92357075 -1.2903755 1.5764066 0.79807085 -0.4734685 1.7272769 0.42498428 -0.75503445 -1.0212511 0.6318293 1.0019464 -2.2327642 0.49218678 0.79820216 1.136929 -1.0956826 -1.1428673 -0.68669355 0.5481274 -0.9129087 1.8027536 -1.3468974 -2.2493947 -0.091756225 -0.8895158 -1.2500035 1.7858288 1.8679074 -0.63243693 -0.55325955 2.0283453 0.37380764 -0.46172342 -0.5274125 -1.2721136 0.7191162 -0.29679543 -1.5264523 -1.0063909 -0.16960804 -0.049709547 -0.61954963 -0.23266752 1.3740042 -0.18222627 0.7844019 0.9620071 -0.8422781 -0.5784968 0.690723 -0.3118809 -0.2538183 -0.98149717 -1.1405848 -1.7716494 -0.08607884 3.3452735 1.2273602 0.30619377 0.015605394 -1.430754 0.4571631 0.28230217 0.005565513 0.6404706 -0.6980118 0.26478243 -0.8161139 0.37001842 -0.26636353 0.80777186 0.08352759 1.3221049 0.3144702 0.95780635 -0.083620965 3.342629 -1.309852 -0.7765848 1.3358788 0.07174569 2.1859825 -0.3193828 0.14837974 -0.24313846 -0.27980942 -0.34511104 -0.46241963 0.78388363 0.05111613 -0.35323447 0.7395046 0.9075813 0.9205297 0.8197737 -0.17778651 0.38894215 -1.6674814 1.2706112 0.92322785 -0.33294058 -1.0567396 2.0388403 -0.47099653 -0.25369966 -1.164341 -1.7212954 0.42790198 1.129431 -0.69759667 0.86137235 0.68159366 0.797946 0.99403167 -0.4754573 -0.10670094 0.40698826 0.7314746 -1.4906013 1.2472377 1.2090312 1.2751701 1.2717677 0.89410424 -1.5905261 -0.20420083 -0.1385803 0.20049441 -0.46040806 0.61482686 0.74444157 0.836419 -0.17064694 -0.45794934 1.0468748 1.890019 -0.44115317 0.49467373 -0.8579933 -1.2691209 1.2526482 -0.9658363 0.2591197 -1.002869 -0.757475 -0.14902082 0.3798044 0.7074452 0.04380569 -0.9825414 1.8795154 0.69633466 1.162127 -0.36869946 0.68501806 -0.19229679 -0.4689927 -0.01981932 -0.11682116 0.60205734 0.9300911 -0.11568585 0.33687294 -0.18908086 1.5136608 -0.01718057 -0.69221914 0.21922544 -0.61790216 1.9295559 -0.33536762 -1.6013554 -1.2680533 -0.40388635 1.1110939 0.206353 -0.5575849 0.9653648 0.62148666 -1.2131948 0.20323247 0.6059998 0.8905571 1.708325 1.3050393 -1.1539886 -0.5404431 0.52884287 -0.15587135 0.5007119 0.87801594 1.7655431 -0.27362266 0.41497308 0.23460813 0.1670181 -0.2547953 0.6514635 -0.22390822 -0.21010603 -0.49328342 0.28120744 -0.33832383 -0.7759796 0.7884983 0.8919342 -1.1329103 1.252221 0.72658783 -0.50109935 0.58102226 1.1519812 0.48715276 0.11203852 -0.1579704 -0.0015145838 -0.122760795 -1.9741598 0.5029118 -0.78835917 -0.6443331 -0.52624977 1.2225175 0.27070367 0.80422676 0.012324043 -0.553878 0.88166064 0.70790666 0.94347376 0.30791262 -1.1057913 -0.8781475 0.6218947 -0.28567186 1.1948787 -0.19158077 -0.8006202 -0.2853765 0.868888 -0.5678924 -1.0138086 0.31181493 0.3897709 0.11982505 0.6183444 0.41790438 0.91399294 -0.42913672 0.7894746 -0.71079576 -0.41757712 -1.0671706 0.49815953 0.6402091 -1.0318744 -1.977373 1.1251731 -0.7804899 1.0124806 -0.5364632 1.3189254 -0.5490364 -0.4880317 -1.1621052 0.0037827268 1.9627266 1.619014 0.28482428 -0.23140158 1.8591558 0.42963964 -1.1444615 -0.89330375 -1.2790458 -1.2825003 0.36522415 0.88717896 1.3272402 -0.48320577 -0.8565033 0.4612281 0.88374764 1.4380796 1.8316123 2.0448518 -0.43697113 0.8355789 -1.1585374 -0.08787548 0.88616 0.7480953 0.85186815	But-1-yne is a terminal acetylenic compound that is butane carrying a triple bond at position 1. It is an alkyne and a terminal acetylenic compound.
25915	0.07984066 2.852973 -1.2816557 -2.2158396 1.3563664 -0.106631964 -4.393677 2.3599806 -0.6625525 1.4540312 2.383378 -3.2010543 1.5170691 5.501693 1.7617117 -2.0188122 0.21050006 0.012489915 -4.9326596 1.3073158 -2.527861 -0.44316128 -1.328834 -1.6426165 -1.6508921 0.3185863 -0.5746987 2.7992432 -1.4196091 -2.6558645 1.2552212 0.6416018 0.6632489 1.9263679 1.2478936 1.6140035 1.5655048 2.1327825 0.9099472 -1.1942047 -1.0599817 0.20247334 -0.4870213 -1.6249937 -2.125817 -0.74067616 3.064135 -1.5732 1.26581 1.4255075 1.863462 -1.1569347 1.8798172 2.474565 0.37906778 -1.1580598 0.3055774 -2.658436 -2.6112025 -1.4398192 -0.9184542 -1.5934465 0.87283534 1.6913031 -0.6171396 -0.11756661 -0.9960255 0.11796874 -0.43125737 1.0665843 -0.7925973 -0.029955864 -2.2750728 -1.9188415 -1.3064522 1.4465303 -2.1761107 1.4796537 2.6982553 2.7301912 0.9545847 0.16483024 2.0622697 1.686202 -1.1205351 1.5748283 1.9977217 -0.72107077 2.8822749 -2.114675 -2.8559253 -0.94303006 0.6801424 -0.9147803 0.45664772 1.2338276 0.6574709 1.7586551 -0.74071443 0.27478305 -1.1622531 -1.981957 -1.4544648 -0.1878164 0.8992231 -0.2895031 1.4462476 -1.2438799 -0.26983264 1.7875755 -1.2795274 -0.8037565 -2.447706 -2.570608 1.7594682 -0.63536525 2.538377 1.8432188 1.8257161 2.5369976 2.757184 -0.94881624 -3.3660064 -0.067148566 3.5310626 -3.2013505 4.824777 0.6354369 2.0868957 1.58719 3.3295884 0.17739028 -3.8662093 1.7203249 3.8664403 1.6647356 0.30327988 -1.5292584 3.777676 4.495324 -1.1364686 -0.34637284 -1.3018401 1.766685 2.553939 -4.825094 -0.83997214 1.4807707 -4.715655 0.7824366 2.3425546 -0.43693143 -5.8456073 0.27661854 -0.8341429 -1.5558977 1.5807412 1.8418776 1.9153917 -3.3647053 -0.44028562 0.69175124 -3.7640233 -1.4136225 1.9209397 -2.9861705 3.1797025 1.8108889 -0.1265952 0.26068774 -0.28381464 -1.3273259 3.2203193 -0.64150614 0.567763 -1.6775719 1.1071767 0.462765 0.06524702 -0.6571534 2.0723965 0.2129084 0.27006227 -1.4190507 3.249668 -1.3699218 -2.791615 2.4590132 -1.104942 0.11936371 4.6258564 0.77627313 -1.5589601 -1.132321 -0.65143627 -2.3272526 -2.5092573 -1.6702447 0.45881894 -0.8242489 2.3415728 -2.6896634 0.5083733 1.6687603 -1.571149 2.6801503 0.31376082 -0.7458691 3.6967645 2.5658731 0.38792008 3.0495722 2.7442956 3.281178 1.5590208 2.0642242 -0.31619954 2.6967833 -0.7971017 -0.65708244 0.09872813 -5.33426 -3.2407472 -0.52344215 -3.6918652 -0.36041775 3.1319726 -2.6285348 0.77138734 -3.0815659 -1.2828317 3.1229727 0.5805634 -3.1214452 1.0790426 1.8531162 0.2119832 0.1289631 2.103729 0.7430405 0.68094623 -2.1047297 -1.2236711 -0.19591692 1.0587981 -0.3671681 3.093607 0.5307578 -1.0483129 -0.35237783 1.0693979 1.30131 2.4390213 -1.2414169 -1.5986441 0.2951954 1.08491 -2.1924486 -0.3744308 -3.1142547 -0.13151284 -0.69411564 -3.2616558 1.7023855 -1.5182209 0.58971524 -1.4253169 -0.16700843 0.15294614 1.9840631 0.58686316 0.026281111 1.6070037 2.0666149 3.6996136 -4.013362 1.8796396 1.1912568 0.6207948 -0.41344362 -0.86267245 -1.7655914 -0.7447727 2.656758 2.5550714 -1.8680596 1.3666033 -0.876899 0.30305856 -1.4590018 1.6709303 1.4913611 1.449849 -2.0518773 0.109483734 -2.271266 0.35750186 2.1192043 -1.2806704 0.95005935	2-ethyl-5-methylpyrazine is a member of the class of pyrazines that is pyrazine with an ethyl group at position 2 and a methyl group at position 5 or vice versa. Found in tea, soybean paste, chocolate and sesame seed oil. It has a role as a flavouring agent and a Maillard reaction product. It is a member of pyrazines and a volatile organic compound.
6445540	3.3248873 7.917851 -6.2024736 -2.444158 -6.156093 -4.6338353 -5.8413897 -0.26060677 1.6586169 7.58825 4.8928742 -5.717435 -3.285406 14.736 1.7197533 -2.2287292 12.075762 -0.78614044 -14.911009 4.8173866 -3.5331607 -12.896612 -6.715916 -1.2464888 -9.796503 2.862807 0.060105573 13.408713 -0.83456194 -8.089875 1.7944698 2.2014167 0.8437176 9.552671 14.3897505 1.2750888 -1.7836599 2.823507 -4.5578117 -3.628903 -3.0590258 6.435509 6.652179 -4.758314 -4.2704973 -4.0895004 3.7896545 -1.489941 1.2022665 5.736133 6.699499 -4.885196 7.773927 1.5937897 3.6669407 7.8881307 -2.8362596 3.1665604 -3.8954237 -1.5507838 6.239255 -5.095574 -0.70073795 13.136264 -7.150412 -2.141933 4.0028076 9.742069 0.22579563 -5.2066483 -3.0179434 6.4531837 -12.709599 -4.031181 2.8329175 -5.5447297 -9.601548 11.486282 7.355915 7.239549 -4.600334 -3.780585 1.6948832 10.01474 1.9452366 -3.6248016 5.005629 -5.618831 13.954573 -7.108256 -2.1738975 -3.7035036 -2.0987556 3.1579847 -4.564685 6.5085616 1.916024 4.0464044 -2.447149 -3.7272584 3.8348691 -14.833459 -10.016918 -1.3355619 11.276172 5.001516 -4.8120427 -6.4867086 -3.51208 8.654722 -8.055438 1.2132349 -1.9429203 -5.609725 9.692994 -8.685933 1.9720494 0.9974631 6.1475434 10.838659 5.058508 -0.0055005103 -4.52367 -1.9385862 11.509994 -16.247904 17.759613 3.01754 -5.0043006 12.812449 4.366609 1.9911789 -13.78948 7.367841 17.877092 1.8493974 5.2459292 2.13724 9.901468 13.719474 -5.545117 -2.5724516 -2.189827 6.556695 6.651321 -6.9663424 -8.741586 9.648209 -11.637601 -1.091651 -0.40332347 -1.9253054 -14.187891 3.9132621 2.2255702 -5.98934 9.225777 5.1414957 8.646152 -12.45253 -7.4762387 3.3358452 -9.64118 -4.182732 -5.060553 -2.5193486 16.28722 8.550434 -7.5501475 -5.309876 0.636866 7.3108587 4.4867005 1.3033775 -4.3886023 -4.9904513 1.358913 10.108436 -1.0938677 3.3368149 -2.3349848 1.9594736 -9.187296 -2.4084365 4.515714 -3.928488 -6.5769343 3.2552323 2.9735858 -0.39695525 11.537877 5.7373323 4.4655275 -3.818132 3.5374837 -0.60176384 6.1335673 -2.2957811 1.0010308 3.4455724 5.2879715 -3.0066414 5.2119446 12.007844 2.2763133 4.542635 3.6483135 -3.119614 5.5402055 4.622247 4.4042788 3.5170963 -0.23465763 -3.2046373 4.7743073 5.49651 2.4881666 0.13314705 -2.5816689 -0.4369559 4.8748302 -10.60255 -4.255877 -1.2736863 -5.4360304 -7.1059375 -0.850444 -1.6237808 0.6514687 1.303222 0.67724746 3.3493779 4.6253905 -3.0208225 -0.23889206 1.4311888 2.6769013 -0.45393395 -1.8770154 -9.258734 -2.5378232 -4.852803 -7.987873 1.0014163 -3.2779398 -1.7077051 2.6342568 3.0813046 -2.8667777 -5.547736 5.6841416 3.6679835 -2.3318245 4.518637 0.14151473 7.6101837 7.6884346 -5.5478954 -0.1542994 -2.310543 -9.305444 -1.3582554 -9.734958 2.4703765 -7.1434975 -2.1906068 1.6976308 0.9926537 5.9401827 1.5661561 -0.27188355 -2.267382 0.08613572 7.1821365 8.347547 -3.1791725 0.31426227 2.3588629 -3.0109944 -3.99059 -13.178447 -3.2320204 -1.7009971 5.653314 1.8908314 -8.308552 -9.138819 -0.5762871 10.807999 4.839263 2.7020316 -5.082197 15.393431 0.64705825 -4.619033 -15.646449 2.5486097 -0.8570335 0.8652891 5.6756067	Ixabepilone is a macrocycle that is a lactam analogue of epothilone B. Binds directly to beta-tubulin subunits on microtubules, leading to suppression of microtubule dynamics. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is a member of 1,3-thiazoles, a beta-hydroxy ketone, a lactam, a macrocycle and an epoxide.
70679226	-2.0097492 7.779521 3.2573254 -0.42563802 1.6578792 -35.877502 0.025773272 5.41295 15.079158 9.292558 10.025756 -9.960322 -15.155731 9.785428 12.900511 -12.88344 -0.3969913 -9.7213545 -34.797157 18.724712 -19.777517 -19.768993 -14.400036 -10.05276 -11.038842 0.83180296 2.8830652 10.417406 -8.543417 -5.1450047 -4.1475973 -5.686201 0.5789445 17.90932 20.388056 2.6231441 -9.47061 16.764029 -0.7931343 -3.5250523 -13.144678 3.805638 1.3926803 7.884967 -7.6494436 0.37624305 7.072799 1.3869599 -8.882549 29.055902 13.3996935 -1.2400703 20.388983 9.459246 15.091564 5.14637 -12.331519 11.0991955 -11.286612 -4.7996955 10.4051695 -8.009968 -3.585196 3.6663435 -14.372478 1.1263779 8.433527 7.2625604 3.7544353 -8.696329 4.496508 0.44577694 -10.337018 3.0519924 -5.1681757 -14.213982 -29.407503 19.418669 7.139786 12.371069 -8.115819 -14.235831 -8.716401 5.0751567 4.7598085 -4.8475914 2.074924 10.025388 12.589121 -0.33061415 -0.0983945 0.5757382 -9.712582 7.0369244 -6.312231 -4.7325287 22.459764 -3.3979151 -1.6049662 -0.92542255 2.9553494 1.0546899 -22.363127 3.2633188 12.122356 3.5831285 -4.341003 -8.678717 4.8071756 5.0285854 -24.210564 8.372864 7.5627813 -3.6685574 21.835304 -6.7044725 -2.6789412 4.9873366 11.677103 19.694513 21.207918 1.7660619 -20.10494 -15.575248 13.961521 -25.487082 26.991194 6.394739 -12.077113 10.758846 3.4478366 -0.17552304 -11.507592 23.149 23.513634 5.8163705 18.735674 -9.282002 17.637247 18.47407 -13.920023 -2.057883 3.6901393 3.945967 35.89294 -5.263864 -10.447555 24.30101 -11.128824 -0.8696233 15.828912 0.08128309 -3.404274 -6.798825 2.0702257 9.915049 22.941668 7.2570486 21.815514 -1.4691243 -22.743368 2.5800803 -15.82228 7.3141766 8.649818 -9.944975 34.609932 7.1011415 -21.889345 -1.937679 17.741634 15.8614645 13.285495 -3.496542 -4.2124357 2.6914222 22.011501 22.938242 -0.20742466 -5.125883 -11.877649 16.840048 -15.148401 -0.046815813 1.2727039 -0.2314664 3.7056763 -6.884736 8.937538 1.8017172 12.558602 14.7001915 7.975565 14.659379 -4.9994335 1.7518413 9.334096 1.7574673 -0.6473638 0.6151861 -6.739935 -14.396471 16.163567 25.252903 10.142737 4.1178117 -2.56658 3.919971 3.1391444 18.792332 -6.104752 -4.7926373 -13.853365 -3.1305048 -3.3876817 8.19202 -1.374646 -6.1802583 -0.13571778 -8.340911 -8.275147 -3.785434 -7.0198755 13.0359535 -4.3111877 -19.460972 -9.0471 7.3293204 7.261922 7.971941 -0.8395942 13.80136 4.4903173 6.2835374 -0.49225786 1.1078025 18.374266 -1.9812148 -20.033401 -8.241071 0.00954733 -6.0759106 -2.7961829 -3.2602506 7.142447 4.351085 11.930479 -11.412974 -6.2212353 -4.2590284 2.7879643 7.7519403 -4.0002337 7.3633327 0.36210302 10.35708 0.5914565 -23.466438 -4.1071467 3.8604813 -4.2048798 -9.189306 8.165247 0.40826464 1.9313833 -11.365293 4.903139 13.217574 11.997229 5.3443527 2.97239 -1.9540453 3.971743 12.653596 27.288479 13.060019 4.1175456 -12.066131 13.6688175 3.6843588 -3.9972053 -7.6180534 -3.7485158 6.8140554 24.475758 -19.120907 0.32280776 -7.0676346 22.277561 6.405718 18.915722 -12.200498 26.181581 -4.857642 4.367348 -20.2463 -7.428323 -5.647478 17.693956 5.939571	Heparan sulfate alpha-D-glucosaminide 3-sulfate polyanion is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide 3-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion and an ionic polymer. It is a conjugate base of a heparan sulfate alpha-D-glucosaminide 3-sulfate.
10061042	-2.776507 2.2841632 -1.867577 -1.651357 0.35038868 -7.1571174 -5.437712 2.3541803 -0.5934972 1.1006463 6.697833 -7.5935807 0.05021394 11.266642 6.2150345 -1.1107168 5.2973886 0.49989995 -11.094834 4.6086245 -3.4039192 -4.5753756 0.9368912 -5.1429043 1.8820745 -1.1770601 -1.3041962 7.4460683 -2.336942 -1.9288573 -0.13912505 -1.3704679 4.3888807 2.9614594 0.62652904 3.4656024 0.80364263 2.02608 1.0880418 -1.6145262 -0.42958483 1.874872 -0.6273184 -6.448187 2.3122468 -2.794776 7.2264566 -3.6375446 1.8930278 5.7095833 5.292836 -0.22189857 2.6407142 4.082401 -1.9960756 1.3036878 -5.2868447 -5.065909 -3.3778253 -1.4029932 -2.7921422 -1.4742157 -2.1349287 1.4380964 -0.75347 -0.90459156 0.7692918 1.9063352 -0.67129153 3.7882438 2.2224374 -1.7384831 -0.03232868 1.5768441 -2.0995247 -3.8756137 -5.697068 9.733552 7.248843 6.85726 0.6220833 -4.805673 0.21864134 -0.246721 0.50665206 -0.86159325 -0.92517555 -2.6495423 8.454387 -3.3456101 -1.2269552 -6.0822177 -0.24346511 -0.16706447 2.2296226 1.069172 1.4037343 0.20110695 -4.2448807 0.036168978 -1.6048521 -6.263453 -6.5089765 -2.076965 4.860654 2.199504 0.85759145 -4.733295 2.8244593 -1.3639464 -4.5404234 -1.4637904 -3.1302319 -0.23093636 7.4060545 -3.9479442 1.6410543 -1.3612047 2.5208554 6.325457 3.6828961 0.5316554 -5.076525 -2.29813 7.1049304 -6.2039433 4.208064 5.1061826 -4.2042665 2.2285707 3.1051383 1.6540048 -6.968555 1.2603391 9.071679 4.7195168 -2.0089927 -3.8741584 2.0558622 7.3514 -2.7610831 -2.46276 -1.8385067 5.45163 9.445054 -4.8407598 -0.5615476 0.90673345 -5.391973 0.09637651 7.6754537 -2.862618 -12.334726 2.8361914 -3.6400752 2.4611638 5.0786266 0.6645114 0.2639575 -7.380245 -2.5861983 0.25379723 -1.6706778 -3.870214 8.7967 -3.0254874 9.544839 4.627426 -2.8115544 -4.265323 0.6977084 2.5093036 5.5773373 -2.0082254 1.9695319 -0.9426434 3.7166226 0.18460612 -4.130711 2.3450632 4.9466066 -2.0251231 -7.0159388 -2.692536 3.1749454 -1.671623 -5.541145 3.0512598 0.0062763095 1.1658293 4.7221937 -1.956334 0.32220978 0.19176555 -5.946982 -0.77695864 3.3511071 -2.2179763 -2.1673336 -1.9052411 1.3738767 -7.5859413 1.8710209 3.0614617 -0.3539437 0.031567596 -0.9299879 -1.7912498 5.0461373 2.050685 -2.4550776 5.2581124 0.27117646 -0.05113542 3.5723913 1.5426749 -1.1963929 4.5603533 -1.9117632 -3.4949114 1.822742 -7.6164355 -5.029239 -2.4672933 -5.239966 -1.5619552 7.305993 -2.3410172 1.7511834 -4.569846 3.8230739 8.450954 2.1279345 -1.721666 -3.8934028 -0.48194462 -2.0320373 1.3807569 -0.40453053 -2.4939244 1.1209264 -5.385416 -4.260016 -0.26640207 1.7213355 -1.4785984 3.3749638 -0.26896927 -3.2314594 1.790048 0.994327 4.8671374 3.920265 0.0534574 -4.082411 -0.98119265 2.363775 -5.28702 1.3891037 -6.342087 -0.56970197 -4.575501 -4.640746 5.036867 -6.4260426 -0.15073723 -1.9008679 0.5739084 0.60757136 4.98633 4.383937 -3.3845317 -0.33049375 8.985 9.086793 -2.0542 4.2212243 4.910682 2.0650103 -1.2214065 -8.393421 -6.411895 -5.444203 6.282489 4.4526963 -4.391965 3.5499325 0.05318396 6.6443086 1.3583561 0.82883584 0.9469764 7.1923966 -2.4942467 2.018896 -3.4942296 1.6959367 -1.8317374 2.2741883 3.721863	Cratoxyarborenone F is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 6 and a methoxy group at position 4. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a polyphenol and an aromatic ether.
25105201	0.9501947 12.072732 4.1208396 -11.959532 4.9072886 -19.292727 -7.6077113 9.072999 -4.6271625 6.3343587 8.330412 -16.752584 -3.5476408 2.7370856 -0.14258187 -7.1414824 -0.30376974 2.9569175 -25.792763 6.060326 -14.781372 -13.71823 -5.2599845 -23.204584 -7.154839 12.355035 3.3165247 13.518627 -7.3572173 -11.66533 2.2443323 -7.8867025 0.88515496 13.028379 14.860615 9.955418 -6.3136387 22.683432 -4.1586204 9.5398245 -10.588703 -10.684585 0.13418514 -4.158375 -15.986053 -1.8337631 -1.1355531 6.473103 -2.2375054 19.713543 14.4664755 5.9354134 12.572646 7.969331 11.425288 -8.387981 1.9586499 0.490927 -2.0941558 -4.9387317 -1.5182266 -17.66378 4.28166 18.310946 5.332127 1.4132348 1.1905382 -1.0010804 1.6992646 -3.9482586 -0.60790557 2.244791 -9.324741 10.218553 -4.936681 -2.9653344 -8.5003395 13.642727 3.4053946 5.795737 -11.626628 -8.549876 -0.39007276 8.874307 5.576794 -4.009281 11.013725 6.318794 22.76666 -8.987229 1.2951024 3.0692763 6.5193615 -1.0251245 2.6678407 -1.478672 4.985639 1.6408184 1.64047 10.058985 10.624666 5.5474977 -14.02865 -4.05712 -4.3108635 8.193058 0.868649 4.653916 5.1895604 13.692606 -10.944108 6.1908193 -9.93832 -4.618978 11.114107 -9.06832 -2.9450848 8.539685 12.184096 17.942701 19.424929 6.3714085 -19.292532 -2.5427756 9.814089 -27.654158 17.187632 21.495295 -3.812394 11.046158 17.853516 -4.8507404 -12.827729 12.502255 21.43466 -1.0964288 5.6570063 -0.14780225 25.157763 3.9538426 -13.288985 1.7825208 4.523669 10.595128 28.068981 -26.397202 -10.302697 20.669157 -18.886448 4.6064 12.6989565 -1.7926047 -16.43228 6.8489957 -8.378077 7.2435923 17.894178 18.512947 27.234997 -5.9913864 -20.497347 2.2497456 -11.652223 -12.535249 14.608817 0.09199926 25.388058 13.035303 -9.8868885 9.583687 7.5367813 15.860448 5.4214087 -2.2815988 -3.0721414 -2.749867 26.977215 12.79179 -21.875677 -20.28322 1.7350333 2.4690478 -13.668087 2.5318806 13.710398 5.0793605 -3.0062277 -2.47702 9.13725 12.919793 11.411641 17.69687 -4.56435 -1.0780666 -1.9727981 4.147212 2.0833364 10.942808 7.172835 1.8120954 -7.818939 -4.486256 7.528851 10.50317 5.239995 -10.3778105 -1.8229531 0.6937692 3.5376163 5.1314044 -2.9690592 0.3905981 4.4850073 -11.432516 -0.24232939 5.181975 -13.464349 -0.27350357 12.487672 -10.208187 -3.9114127 2.6061356 -9.65285 8.713971 -27.876314 -1.1435077 -8.400615 1.6553292 -7.3609457 11.43849 0.47436297 7.455316 -6.334621 -6.1735754 0.2888609 -0.05525574 18.244919 3.0552382 -10.611341 -0.8181848 -1.6206492 -7.6880403 2.6213274 -3.2116258 11.206222 4.4779997 4.74228 -6.675019 -8.504173 10.359874 11.008487 4.01599 -1.355546 6.5284386 2.0568056 -1.3709097 10.178837 -18.058542 -11.517838 -6.2041416 -0.81465137 -11.066125 -1.3442191 -3.3925405 4.8900495 -3.1587026 4.1777635 -6.0688553 15.248594 -4.9190464 -4.929601 -4.34631 0.4987699 5.2165127 15.095783 19.528133 -5.5743337 -6.661718 11.983959 -1.8437791 -8.541598 -5.416151 -4.2339416 0.49519336 19.549915 0.84739655 -0.20997642 -2.5271938 16.356197 8.7941675 14.073801 1.5944755 20.496706 -3.7931433 6.698372 -18.95449 6.204805 -1.1002926 10.832034 11.347409	1-O-(alpha-D-galactopyranosyl)-N-[11-(4-fluorophenyl)undecanoyl]phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-fluorophenyl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
5319116	-4.044856 5.380949 1.131469 -2.8516095 0.9535451 -16.73397 -5.426143 3.0669775 4.8877997 2.566675 7.143015 -11.421726 -3.7901728 15.255839 10.000271 -1.7450633 7.5457277 -3.1049223 -22.054905 9.741361 -6.318477 -11.363462 -3.273981 -8.311591 -0.9264191 0.8233184 -1.126957 9.04451 -2.6139357 -4.341997 0.10064499 -1.4542687 6.3512516 7.1324754 7.249121 3.936145 -1.3673161 5.8799844 3.039923 -2.1431499 -6.539361 2.2038186 -2.314086 -6.4873495 1.9096954 -1.312522 8.564507 -1.0988137 2.006631 16.409729 9.070735 -1.3398039 6.185291 3.934281 4.171963 2.4092817 -8.517884 -0.9860727 -4.4398355 -1.5488118 -2.36117 -6.066522 -2.1704879 2.343886 -2.3276334 -1.3927926 2.219159 4.0452085 -2.6908462 1.3023351 4.796384 0.74360055 -3.4901242 3.1815825 -2.7729845 -7.0974035 -13.563719 15.787233 7.1481767 7.7343397 -1.2980865 -7.80494 -1.3363432 0.9142487 3.1305056 -1.5372581 3.5931559 -1.1975837 12.527814 -6.330657 -1.5105984 -8.287579 -1.295133 -0.047830142 2.4609263 -1.8355706 4.5796103 2.454905 -5.431524 -0.7109203 2.6855302 -7.6999917 -12.7178955 -1.801442 9.663639 3.3815615 -0.4916673 -2.9908824 3.7178004 -0.38542295 -7.806216 1.0997546 0.48632973 -1.4940393 14.278074 -8.358767 -1.2224045 -0.53109705 7.4445777 10.643794 8.8133335 1.5677311 -10.451676 -4.976604 9.998652 -14.03819 10.106087 9.355803 -10.518904 4.3263736 1.7797253 3.2624872 -11.620368 5.1037273 19.676 8.529313 0.38371748 -5.860263 9.265741 13.303829 -6.9997916 -2.829802 0.49708176 7.3306293 20.029392 -8.526348 -4.418902 6.298914 -11.251585 1.4177828 13.751601 -2.1535363 -18.228722 3.764187 -5.410948 5.9359074 12.982083 4.7132607 6.705277 -10.157246 -8.977256 1.0478615 -4.7472243 -4.0336323 13.05015 -4.0891843 22.18309 6.8052998 -5.2968874 -4.5912104 2.724049 6.7326684 9.964989 -4.3030744 1.1693803 -0.050485555 9.446476 5.114738 -5.079194 3.8501015 -0.08190118 -1.8037874 -13.688726 -3.4087234 4.239306 -3.8609452 -4.2526712 -0.04081151 0.44455218 1.4212193 8.603167 0.56539834 1.150532 3.8651838 -7.973475 2.510084 4.262395 -1.4196647 -1.8292491 -1.994138 2.495968 -9.131801 4.1468625 7.882312 0.33588403 -1.0495952 -3.2354252 -2.1633694 4.4928207 5.5857153 -1.1608804 5.7197533 -3.19616 -1.3445491 1.9747783 4.7500606 -1.9733324 5.7027073 0.60910213 -7.2139225 0.72437364 -9.863256 -5.782163 0.54609454 -7.1819015 -5.637966 4.1508045 -2.773476 4.1155853 -4.671502 4.0267844 10.615003 4.668071 -1.5708144 -6.3338213 -0.75580657 2.888711 1.8171502 -5.472031 -4.9671583 -0.86959535 -8.151607 -6.63204 -0.5613563 5.807609 -1.1375365 4.299883 -3.4203703 -4.1159387 1.1924628 2.8831215 8.174046 1.0639695 3.0452633 -0.76404285 3.1727793 2.9379315 -11.652903 -1.760271 -6.0384817 -3.0516753 -7.506172 -3.9910102 5.3960013 -8.061862 -2.1186152 1.7181267 1.9118092 4.331832 5.4546337 4.737648 -2.7120671 -0.66259336 11.9000435 15.964396 4.4427376 4.395133 2.5933633 4.962785 1.0589154 -7.6882315 -8.785342 -4.014669 6.117507 9.98561 -8.047195 0.6945549 -2.1999474 13.152497 3.9340014 1.407033 -1.1773086 13.748816 -2.5378468 4.892967 -9.020561 1.8998005 -4.7872243 5.3877277 5.300656	Luteolin-4'-O-beta-D-glucopyranoside is a glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from Olea europaea. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, a beta-D-glucoside and a trihydroxyflavone. It derives from a luteolin.
129626813	11.975331 24.963818 2.6495316 -8.388429 2.8280978 -30.50243 -6.388762 14.192004 9.246571 20.541187 19.07187 -19.212734 -4.0800653 18.81911 7.333157 -5.6069384 18.059172 -4.8495717 -41.29676 20.539183 -25.760866 -25.579247 -27.122 -15.833996 -25.491373 9.261543 6.6778045 31.314705 -6.479412 -18.986427 1.2545401 3.8838532 2.2226455 21.687115 29.947334 5.4680853 2.1913955 21.467392 -4.925796 2.0399923 -18.539694 3.226325 4.6728053 -7.7588387 -20.413727 -2.8993268 10.640657 -0.4647362 -3.8295047 16.065353 24.012346 -5.3148947 17.1888 7.8424897 21.717712 1.8054984 2.895501 6.6147547 -9.934325 -13.324516 11.630615 -18.735147 9.281776 26.201998 -10.492376 -4.3454614 8.613845 7.559533 7.355478 -0.92360246 -5.3159127 11.82263 -26.739754 9.256787 3.6457183 -3.2754765 -21.630709 16.833445 8.610281 9.7865305 -11.304351 -10.699736 -2.433575 16.164898 4.188078 -10.83298 18.357517 1.931568 26.594303 -14.752945 0.42471385 -4.5297627 3.782801 5.926952 -9.322216 4.3715053 13.459147 -1.3713573 1.4357427 -0.15185593 11.523714 0.7779956 -20.73351 -1.0398378 7.7323356 1.9177103 -7.5503607 -6.436014 0.3158412 29.366865 -26.239662 -2.194201 -3.2681637 -2.4515321 20.896194 -10.074317 -3.5629601 1.9029135 18.859396 19.910944 19.352196 1.6497968 -29.387712 -2.180133 17.14575 -30.624468 37.667652 18.022717 -10.88564 27.742344 15.400579 4.3175936 -26.579956 21.674665 34.44465 1.6909308 13.887661 3.8511772 33.347416 23.548954 -7.4296393 -4.237774 6.2462873 19.984882 27.233864 -24.067238 -13.463261 31.297937 -29.001785 4.8215265 13.5994215 -1.3230067 -29.167246 6.1417203 -2.6648912 2.8684847 26.215881 24.41448 29.337551 -15.30556 -21.677921 1.4259174 -28.521378 -13.086992 -4.488719 -13.772815 39.688324 13.047431 -20.676174 -6.273592 4.684026 14.607138 13.950961 -4.6824274 -1.7711157 -9.341265 23.886675 18.928558 -3.894945 -0.6560046 -1.3956814 3.389821 -12.550362 -0.8889054 19.858421 1.9614755 -1.1934729 -7.1880603 6.203175 1.6854787 22.726566 17.270895 8.406341 -11.924498 -1.971638 11.189799 8.080752 -2.5813572 -0.1881401 2.314871 -2.414827 -8.122295 18.27483 22.634888 8.400837 8.881628 5.1588945 -4.0399876 13.655141 19.37261 6.0157266 2.7997415 -7.297463 -1.5035677 1.6338338 16.613565 -3.732165 5.0075135 10.541637 -1.922288 0.8851608 -16.780382 -10.660956 9.101584 -13.292707 -18.100323 -11.471238 3.038657 1.7941731 4.160259 -0.0017661452 10.253279 -3.1164155 -3.6422985 0.67921895 5.4550686 21.7704 -2.3603888 -3.7469542 -12.932262 -0.6607437 -0.9786879 -5.610505 -2.4036708 6.9370413 -2.9367223 -0.8512152 -4.866395 -5.6081314 -8.2234 17.07503 8.658809 2.2571933 4.827376 -2.0073986 17.546545 9.064002 -24.333393 -5.6520057 1.6977031 -9.724283 -7.11527 -8.225864 -1.114417 1.8524973 -7.471275 10.45373 0.18608057 13.742172 -7.565145 -2.3323784 4.127173 8.893448 1.2893426 31.414886 5.149155 -4.6216593 -16.48326 -2.7488697 -3.860056 -4.920848 -10.092869 -5.2743316 1.3531555 12.065598 -19.350609 -12.796696 -9.560634 18.58328 -2.268037 14.725833 -7.6851063 27.98115 -6.0659394 -2.0213346 -28.770803 -1.0013899 5.4926114 8.994983 11.667535	Allodeoxycholoyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allodeoxycholic acid. It derives from an allodeoxycholic acid. It is a conjugate acid of an allodeoxycholoyl-CoA(4-).
11876210	8.737293 4.331473 -1.6659027 -2.8351755 -7.2739387 -0.18500106 -5.185884 -2.9556558 3.2167444 9.533085 13.828571 -10.475802 -3.801019 17.616388 4.755347 0.20172243 18.900467 -3.4234138 -8.401883 5.0282216 -3.637229 -14.028578 -9.368087 3.2092936 -10.18979 4.2828617 -2.258133 18.988596 -0.0033471175 -9.519079 3.797309 3.7227356 -3.450951 6.8604407 14.091068 -0.81411934 -1.7060845 5.611861 -6.581115 -1.0975097 -8.389605 5.2043824 19.950603 -7.1042647 -2.698537 -1.3797941 1.482363 -2.016655 -3.2144833 3.9285614 6.5694623 -8.675801 3.9528258 0.4796016 0.8859392 14.551883 -0.13747697 11.54682 -1.6070884 -0.3802868 10.159582 -9.906815 -4.940381 16.998373 -4.9566727 -5.4298296 2.9800274 5.1952047 1.1971015 -5.0471177 -8.6024 -0.97573406 -9.716186 -3.9274542 8.299571 -5.2931323 3.3891773 14.482929 6.1174564 6.1803474 -3.2214208 -2.1875453 -2.1921256 11.29199 3.9027028 -6.230823 3.246126 -8.172015 15.72112 -4.649484 7.367808 -3.2885003 -7.032182 2.2214246 -0.10001744 9.150526 -1.7142994 5.7625875 -9.013272 -3.7150984 2.0287454 -16.773577 -6.3388796 2.9049394 6.083893 8.575094 -9.23551 -12.899699 -5.5135384 12.088122 -10.760409 8.714095 3.8922737 -2.669727 9.214528 -6.6666603 -0.2604376 -4.522063 6.5512223 12.3754225 3.1823924 6.8975644 -3.6120062 -2.7813811 13.393771 -14.112921 11.131338 2.6453311 -3.3971353 11.5703335 0.6219555 1.5641633 -13.644642 1.7957761 10.490428 6.9746094 4.4543834 4.9235377 13.251499 9.665628 -9.861604 0.2580887 2.0421405 6.3435626 -1.211137 -8.989846 -10.908347 5.495167 -3.0915327 -1.6170483 -9.942328 -4.4610505 -8.788422 4.157652 7.481736 -3.2076347 3.6788077 5.996538 9.70263 -5.9635644 -2.8238223 3.113337 -8.179002 -4.2387133 -17.663261 2.4086723 10.132374 2.3186085 -6.478338 -5.2589903 2.8199635 8.105803 -1.5413393 2.0860715 -4.902405 -4.2168436 -4.607486 8.737534 -2.8087003 3.788856 -6.458427 6.2286816 -9.773434 -0.35163254 7.4028687 0.74352205 -8.967985 4.6460185 1.6504756 1.9961227 10.11385 5.9453826 6.833864 -10.742128 7.32275 0.23599331 10.340336 -3.2886944 2.5203087 3.8527746 4.81181 5.418747 6.9643645 10.7048435 4.8444614 6.1191573 9.186546 -1.783372 2.9437804 6.879102 0.4714442 -1.3095856 -9.213489 -8.851914 5.1563497 1.049137 1.7651993 -3.6421967 1.6143799 6.0353847 8.659583 -7.4496565 -7.692295 -1.9691845 1.1888717 -12.365687 -1.5901861 2.4266279 2.563702 8.781687 -1.3184181 0.9874609 5.57689 -6.8504725 3.1868389 4.4588943 4.3558 -0.76854134 -3.2373514 -15.391754 -7.424855 0.9631837 -8.474372 3.9513633 -11.082875 -3.0099387 -0.49652866 10.3891945 -4.7398386 -7.2347913 0.2150482 2.7410052 -2.4453046 0.17305623 0.02347295 11.92681 6.7328424 -3.366409 4.4927206 -1.786244 -12.3066435 3.9359922 -8.545717 1.4377675 -6.3685784 -7.840823 2.9728618 -1.1916115 6.5971746 -4.427366 1.4825273 -1.7879881 -5.100867 15.615554 8.261546 -2.2168262 -3.795413 3.6356714 -5.0985656 -9.682741 -15.632002 -4.432648 -0.98939574 1.1212579 -1.5068696 -7.0799804 -16.006977 0.9131646 13.104577 5.9839377 6.8242006 -2.3623736 16.618393 6.138636 -7.4639173 -16.721582 1.3745131 -3.7365453 1.6852448 8.521642	Isomultiflorenol is a pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 8, which has a double bond between positions 8 and 9, and which is substituted by an alpha-methyl group at position 13. It is a pentacyclic triterpenoid and a secondary alcohol.
10313037	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Sodium-23 atom is the stable isotope of sodium with relative atomic mass 22.989770, 100 atom percent natural abundance and nuclear spin 3/2.
86583445	1.8807054 2.3225908 0.13837025 -5.937411 1.3124199 -3.0967026 -3.0477476 6.5115876 -3.1063702 2.1575227 5.771819 -9.396484 1.9244229 4.1587043 0.8290247 -4.1847982 1.5271012 3.997335 -10.575647 0.2171494 -4.9413157 -5.134529 0.8444872 -11.364749 -0.8422721 5.4197817 -0.21362133 9.026282 -5.935271 -4.602498 0.62218916 -3.5525103 1.383723 6.08641 4.941648 6.4076347 -3.7739978 11.332353 -1.6399857 3.9913905 -1.5077753 -7.0672364 -0.18144901 -5.243598 -5.8343134 -0.83991516 1.400528 0.62616307 1.7519839 7.245183 6.7489824 2.4463522 4.8008657 6.5139575 1.9259275 -4.668071 -0.62403804 -4.1135206 0.26109648 -2.0881553 -2.519216 -9.192203 -0.28626734 9.425028 5.155254 -0.061469227 -0.8171303 1.1980121 1.9865596 -0.59112746 1.2190912 -3.8230593 -3.2094374 4.008543 -2.3181403 -1.928869 -1.8408542 8.464281 4.1590157 3.4550388 -4.573134 -3.0192292 1.7500778 5.232741 1.8807831 -0.4024743 2.4371834 0.84965533 11.41294 -5.921693 0.6764538 3.9017363 4.5833035 -2.0418909 1.1580225 -0.14316429 1.7905105 1.0874865 3.1485062 6.3612275 3.1579292 -0.07466504 -5.697438 -0.5965965 -5.221831 5.3379145 2.5960593 -0.16039178 4.2247143 4.7069855 -4.921389 5.00895 -6.426986 -1.5807704 3.0059009 -2.377654 -0.20191684 1.1773399 5.562486 9.631387 10.487562 3.4814465 -7.078109 -2.5445457 5.0229225 -13.132123 6.2831864 7.4573936 0.12732519 5.3354764 9.495201 -5.026929 -5.4363194 2.414347 8.998276 0.50515693 3.381657 2.3149197 10.647049 3.5268576 -6.660946 0.10267871 -1.8754543 5.041897 10.607757 -12.465667 -4.484973 8.095345 -7.9623833 0.5832679 4.6994762 -1.2167846 -10.181798 3.2042372 -5.950094 3.1039195 5.8293633 8.0386715 9.364406 -3.163518 -6.982524 2.3964283 -4.718134 -7.421511 9.092319 0.6071477 6.3285303 9.475903 -3.5455267 3.7954702 3.02273 7.8862543 0.9805762 0.21634568 -2.1332183 -1.3096334 11.181801 3.6734662 -9.968165 -7.632263 2.6421824 0.26437464 -6.5085955 -0.5226525 5.771833 2.5569663 -3.8876204 2.3373365 4.5701056 7.3538356 3.5179987 9.2019205 -2.8075833 0.045592472 -2.5344932 0.24183968 0.3455219 3.478619 3.3915327 0.4489255 -5.522011 -3.2752762 2.6869786 3.883219 -1.2514864 -5.880557 0.105810635 -1.3648167 1.8780193 0.7415821 -4.2053347 1.843666 5.08906 -6.544204 0.8692403 -1.3971188 -5.1348023 1.1925893 5.019397 -4.188289 -2.779141 0.57080805 -6.2171454 2.403407 -15.135487 0.6301954 0.09070651 -2.1084971 -3.6773663 1.6601033 1.693286 5.1350255 -2.0063753 -4.421951 -1.1104608 0.020521358 7.5491033 1.4554651 -1.9176083 0.4066208 -0.14772983 -5.1340737 -0.12333601 -1.7049394 2.9894137 2.5051234 4.7329307 -1.5951707 -4.2659707 5.1191854 4.457864 0.86186266 0.8027996 1.2788708 -0.7303743 -2.5558128 5.22731 -7.3375425 -5.205378 -6.6494684 1.5584096 -5.3806686 -2.564544 -0.53727025 1.0422347 0.7214664 -0.1736776 -5.7384896 5.247299 1.0936433 -2.1965764 -4.5328035 1.6018922 5.1253986 2.4577057 5.7176933 -1.3914272 -0.56095254 6.413638 -4.152081 -7.731158 -3.5493224 -4.814398 0.47518694 8.286653 1.4497263 2.174378 -0.26630044 7.353937 4.9343843 5.573583 2.847769 6.3642807 -0.9497453 3.363559 -6.925485 5.245143 -1.4152836 2.309553 4.9785166	4-hydroxy-5-methyl-6-pentadecylpyran-2-one is a 2-pyranone in which the hydrogens at positions 4, 5 and 6 of 2H-pyran-2-one are replaced by hydroxy, methyl and pentadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
86290034	4.4610686 16.724842 3.8749762 -6.218118 -0.7217563 -17.709955 -4.59588 2.9160953 -2.231075 9.334597 12.869665 -9.327603 -0.5521499 5.678284 3.2285583 -2.9849396 8.4834175 3.597612 -25.75314 8.647109 -5.938257 -9.848817 -4.100511 -12.408543 -11.988196 7.0405245 3.0907767 15.163137 -4.953418 -9.518376 0.73133034 -5.7971225 -3.263959 10.084252 23.611595 7.8725333 -1.4418436 15.708998 -0.19422558 5.334744 -5.1626215 -7.6019278 -5.257319 -4.5751905 -13.050798 3.956706 -0.06966372 6.0143604 -3.8065324 14.785279 14.884825 5.4004145 12.881486 6.3701077 12.496273 -7.011353 -2.6541202 5.464471 -3.2902775 -7.1131663 3.325454 -15.957694 2.5266407 18.359776 0.16114244 1.5358119 4.3701186 0.4653204 5.827707 -11.60343 4.51438 1.5619965 -11.753004 5.9644074 -1.1263399 2.0792415 -12.653958 15.750498 5.0863123 5.0251527 -8.683138 -4.163476 0.61388826 12.146109 3.1468568 -1.823557 6.7367477 3.3581486 17.521847 -11.548518 1.743469 1.5079879 8.905239 -2.0038354 -3.0403008 -1.6089556 7.162276 1.0791454 5.2854857 2.9950254 10.931624 3.269545 -13.394863 -2.7438889 -4.4369373 5.84941 -0.2938457 2.5359387 6.0656323 10.902564 -9.9116335 2.6596797 -10.616325 -4.967311 6.7916627 -1.6897105 -10.561301 10.185161 13.040174 12.597407 20.040867 1.9374197 -6.8213654 -1.2249361 11.496919 -28.576286 18.302055 20.055126 -11.141031 17.373074 11.745235 -4.87239 -11.025967 10.413431 22.188114 -2.9079378 7.327885 -1.2142158 21.282576 11.502151 -7.306762 -0.041014247 3.323823 6.2027845 22.25254 -20.854113 -7.4526587 19.826529 -16.302769 1.2891792 6.8880177 0.844836 -17.751232 4.0609 -3.5293536 6.222279 12.789519 16.346437 26.225914 -7.369029 -20.928562 7.065329 -8.363753 -6.1317387 12.995977 -1.1601859 19.495277 13.503813 -10.870524 6.376127 7.4860187 15.604292 3.7489762 1.9351697 -1.8697946 2.794801 20.409655 9.299287 -8.859423 -6.483588 -5.1182528 3.110832 -10.517162 0.29463518 9.617179 0.97589725 0.44969678 -5.082288 5.9657483 6.160697 5.3342276 17.129911 3.0063796 -0.10474098 3.032765 9.179681 7.961645 6.1298256 4.227378 3.0488262 -2.4114842 0.4533293 6.8091545 6.954265 7.5881634 -4.127103 -0.5252321 -3.4169312 4.5194626 4.55512 -2.1999683 1.8954922 3.4126387 -10.214515 -0.17374808 0.57546633 -1.510473 -4.775776 13.28401 -8.149855 -6.341768 7.523739 -6.4997706 9.73672 -20.682314 -1.4791756 -13.164967 0.4049249 -2.4290779 6.354713 7.1386876 4.858106 -1.3989549 -5.072481 1.3298076 0.051609837 19.10456 -3.6668563 -14.214048 -8.902535 -4.183692 -1.9219651 1.9084841 -4.036144 7.6128592 5.4938765 -3.3522053 -3.324187 -3.8741486 11.696482 10.864086 2.7400274 -3.5608752 5.040371 8.161288 -0.66548777 9.197478 -13.22567 -11.791168 -1.7000012 1.5489774 -7.6035094 -1.9716748 -5.287108 6.5686765 0.14660245 9.820606 -3.7217531 12.991126 -4.998015 -4.8138666 -0.5040603 0.28431165 -0.036810055 8.236835 23.490198 -3.346588 -6.625453 12.424488 -1.4501671 -3.9960194 2.04401 -5.2689033 0.707747 14.214054 2.941678 0.1976613 -9.254129 11.802396 8.67285 7.078059 -2.4418013 15.959997 -3.2961857 6.7296705 -9.860774 0.7423385 -0.4761668 6.2782545 4.9975667	1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as arachidonoyl. It has a role as a human metabolite. It derives from an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
129626676	5.675559 8.7932 2.2249036 -7.407043 -2.690899 -7.604455 -6.934363 4.103856 -9.255604 6.512769 11.558865 -7.3484535 4.0321546 2.2302911 1.2130972 -5.759897 3.8992372 4.185508 -13.693037 3.2085826 -4.54736 -5.628039 -1.8113041 -9.649257 -5.7717094 4.84733 5.413371 10.480024 -5.4139194 -8.202833 -0.7493712 -5.4593167 -3.535451 5.6925993 12.799412 7.2169323 -0.25181168 7.034835 -0.77126884 5.713591 0.11293177 -7.1584644 -0.4472611 -0.82980305 -7.3652377 4.8401413 -1.1945916 1.8963561 -3.1431627 2.4844935 7.990559 5.3156786 5.250156 5.9105663 1.6355984 -4.086564 -0.3405642 0.77901375 1.1951184 -4.79778 0.70121264 -8.232013 -0.07932989 9.6927395 2.8973694 1.0653776 3.3360379 -1.0597935 4.2399197 -7.897807 6.0748773 -0.19237258 -6.4940157 1.0187223 -3.6838653 2.222832 -4.8921237 6.588999 2.6243796 4.1716475 -4.8097014 -0.5444052 1.5082027 9.592768 1.9016714 -2.4487 -2.0681033 0.6293509 9.730052 -4.3423257 2.8681602 2.6756117 5.7985153 -1.6026015 -1.2563651 2.2821188 -1.0463468 0.5130974 -0.44165948 3.412846 5.2554173 0.9245336 -5.8820367 -3.148389 -5.682929 4.940309 -2.3408988 2.4565165 3.61716 5.217004 -4.8113675 -0.32109326 -10.469586 -4.620249 0.018992657 -0.06800938 -6.7465515 6.6679134 6.315824 9.570481 12.752237 0.024632365 1.9062532 1.6445338 6.4607916 -15.017403 8.535559 11.373804 -3.7647002 6.7536893 9.265585 -4.4708443 -4.923119 2.990114 7.870038 -5.4496026 1.8452957 -0.27467006 13.094964 2.6469562 -2.856172 0.4955822 3.1826375 5.6090345 8.922509 -14.495035 -3.7854085 7.679741 -5.7355566 -1.4122428 -1.6162641 -1.5296149 -9.834906 3.1499562 0.43222398 -1.2177242 0.6931667 8.530748 12.931785 -1.476357 -10.647746 6.8474245 -0.21137793 -5.993403 8.634584 0.045702595 3.968215 9.03594 -2.9998057 5.6424055 -0.45563316 10.758216 -1.3812463 2.5518403 -3.2131457 2.9547381 12.472798 4.672394 -5.869491 -7.830364 2.3418932 1.6248374 -7.9645715 0.23491621 5.8984537 2.913019 -4.7428055 -0.81600237 3.3280873 6.8453045 3.6299057 12.093695 0.7010969 -3.2513938 3.142936 5.464773 6.4066086 3.3954043 5.256344 1.3311002 0.62691027 2.5824554 2.0958536 0.47336355 3.041345 -4.677624 0.7749067 -4.355593 4.3977413 -1.8095508 -1.311549 1.9576292 6.130092 -6.595501 3.6806462 -3.146778 -0.5293745 -5.950373 6.313705 -3.5249128 -2.6915534 8.083055 -4.6070037 3.705201 -14.248491 3.6781144 -6.6205473 -0.34441245 -4.5683694 5.994052 2.9745834 2.5170965 -0.4932715 -3.8504035 4.1891155 -3.4026418 6.4416757 -4.0386405 -6.3696547 -7.2562294 -2.9752746 -2.0681627 1.5551791 -4.5414586 2.629225 5.9786177 -3.1443815 0.3024854 -4.2960362 8.816839 7.8995132 2.1665246 0.28472605 3.4714584 2.3468435 -5.3741503 8.985385 -1.5399128 -8.072169 -4.868166 5.4515424 -6.090637 -2.7421865 -3.8205366 2.1535563 4.1957116 7.700168 -2.8772852 8.584195 -2.7994633 -3.2679772 -2.9411793 0.3615563 2.4889305 0.873444 11.391216 -0.025981408 2.0549457 5.6334343 -3.6255782 -7.477644 5.9801755 -3.90493 2.0754602 8.883896 5.6625657 0.4830023 -2.036241 7.7258954 6.9614162 7.117442 3.1211298 5.0548577 -2.724992 1.0254334 -3.3187025 -0.013614729 2.6307707 3.8506553 2.8987725	(5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoate is a dihydroxyicosatetraenoate that is the conjugate base of (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid.
53356759	4.805759 26.377737 8.404189 -15.4972515 6.5774603 -43.34868 -0.072037086 14.06872 5.993291 11.281334 11.441505 -28.568438 -12.249505 7.331822 1.9177899 -8.487154 2.9651349 0.80003345 -55.366894 16.836561 -25.344328 -31.049498 -14.458922 -34.796234 -22.378881 23.401016 5.7864914 25.083202 -9.895801 -19.387808 4.5793276 -10.157476 2.479915 26.374697 40.5124 12.644315 -14.771647 42.241467 -5.3164687 15.809699 -23.618433 -15.365494 -8.138525 -6.517401 -29.660227 1.5029947 -5.5796437 15.743559 -4.0442853 40.938625 28.895994 5.433607 24.89619 13.025167 35.189007 -15.810303 0.07314792 10.970912 -6.8895016 -11.285963 3.3907683 -36.196022 10.240667 37.776855 3.6239166 1.6859953 3.798936 2.9882126 3.121879 -13.812929 0.6669967 4.0924845 -25.53836 21.339542 -3.160814 -3.8111033 -25.258314 27.387106 2.2174397 7.456286 -26.411196 -17.20577 -4.5199704 17.925861 8.697334 -5.253891 25.462582 11.665542 37.4457 -16.319801 3.7630281 7.8562927 11.615438 -0.09459892 0.5537805 -4.2589846 18.49051 2.3433342 13.170524 12.99966 27.221977 14.0334 -30.721773 -4.8423524 -3.7777286 11.473788 2.501185 10.964578 11.409403 25.81948 -23.490183 16.415756 -11.661532 -4.144007 24.713566 -15.923414 -9.425065 15.0636015 29.400711 30.378073 38.19117 13.007233 -39.824787 -5.106119 14.445969 -54.092407 37.416348 37.164062 -15.93289 25.57831 26.02342 -5.8154297 -24.947048 28.673403 47.97434 -2.3375669 19.848112 -0.6940656 49.142033 14.676553 -23.18414 2.0710475 6.31756 15.693748 55.038063 -40.55398 -20.324898 44.880276 -35.07093 6.948127 24.358646 5.3218045 -31.297108 11.251269 -12.053972 17.725723 41.093006 36.868282 55.487663 -9.099988 -42.30468 7.641129 -27.628447 -15.699929 23.247465 -1.4997282 54.56927 25.70163 -23.783224 13.289012 20.474777 38.38001 8.8182335 -3.243642 -9.023059 -0.23482431 47.478294 27.967226 -29.451174 -29.66939 -12.742006 4.432027 -24.334923 3.7072384 19.46662 4.025558 5.6883125 -11.769485 16.626308 16.868273 15.108268 36.67643 -1.4986737 2.8484867 -0.15141627 15.5010395 3.990521 16.001842 8.037445 2.9305294 -14.488404 -4.3344555 17.72714 23.567877 14.744879 -14.36406 -2.2131996 3.0454457 5.1831856 15.984035 -0.5690874 -4.5438943 -0.5048382 -18.927149 -8.686596 10.526657 -20.564693 1.8730392 29.234966 -18.085152 -12.811282 4.555297 -9.149027 22.111378 -42.081333 -12.9752245 -24.775341 3.450929 -7.402176 21.207298 1.7954862 9.493892 -10.835155 -3.574743 -2.029221 -0.92235976 40.39241 -0.2047505 -24.315372 -4.5367913 -7.232093 -9.680689 5.629707 -7.7329607 25.032036 10.156377 2.7351322 -17.290388 -9.824327 11.615554 17.118462 2.2742352 -9.386252 17.06686 11.858969 8.235296 9.533789 -38.149254 -22.635818 1.1604742 -6.322933 -17.689253 1.7812638 -9.984388 17.427536 -4.374029 13.300639 -9.236113 28.243612 -10.646677 -8.90055 -5.198883 1.8554485 -0.9649998 26.07873 44.258144 -13.010795 -24.439009 24.341942 -0.4183691 -3.6809916 -11.436098 -7.8726625 -5.06147 33.683666 -5.2237487 -3.790471 -9.009687 26.66811 14.552182 20.490984 -5.8189573 36.967453 -6.057129 10.215396 -35.356583 5.318216 -4.9459786 22.569841 16.474205	Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/2-OH-26:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0).
24944097	1.4697868 2.3979359 -2.6829538 -1.4814495 -2.4305372 -5.808363 -3.3130286 2.2623808 0.50058734 2.6348453 4.508838 -5.055587 -1.8593948 2.3301663 0.09580635 -2.9692876 2.559785 -0.29320955 -6.7730865 5.201378 -5.543996 -1.4701695 -4.454324 -3.212857 -3.089183 -1.6823372 0.14027384 5.39447 -3.408464 -2.6881328 -1.3925126 -0.51839995 0.41263646 5.5997086 4.490853 0.13154554 -0.7139679 1.3045442 -0.09437938 -0.14718786 -2.243771 1.6106215 3.0808573 3.0617144 -3.411946 0.5682728 3.190539 -1.9071832 -2.666834 1.8297465 3.8768137 -0.52974075 2.1272328 1.661333 -1.2517921 2.1044347 -2.0258787 -0.593765 -3.8023267 -1.8638954 2.4694145 -0.6389675 -0.21078649 1.6750038 -5.097567 2.0064945 1.4744351 2.4459538 0.64181715 0.81137455 0.42270043 1.1317115 -2.1733336 -1.2113057 -1.6417447 -3.6975536 -4.037541 5.126974 4.87703 5.8649673 -2.8213363 -4.7918725 -1.453456 5.919605 1.105172 -4.400635 0.041739605 1.4442368 6.661254 -2.9827125 -0.0729609 -0.90124613 -3.523914 2.7855382 -3.4277759 3.0445154 2.320577 -3.543189 -1.63022 0.8199358 -0.79600275 -1.8478937 -5.7673855 1.0348526 3.6174567 -0.90702593 -1.5400705 -3.9369607 -3.160263 4.8736978 -4.944593 0.3863238 1.5831655 -0.10569802 5.990098 -2.4769468 1.2756437 1.3902853 3.1597288 5.275407 1.5053978 -1.1952994 -4.7394094 -2.7580833 2.1839962 -4.1382785 7.5651827 2.40195 0.33853775 2.9350588 3.5335162 -1.1996396 -4.9949923 4.922482 4.829888 -0.153727 6.3425403 0.43660903 3.870616 3.9281814 -1.2048023 -1.0781338 0.93950486 1.7584149 6.584952 0.35683393 -4.6440372 8.1838875 -0.75215876 -0.79114145 2.8187544 -0.5749799 -1.0869982 -2.8605504 0.628028 0.14564458 4.65755 1.048921 2.0819392 -1.1524532 -5.3749013 -0.9612105 -7.3342357 0.9492967 -1.9352411 -7.2368045 9.35138 2.1864574 -5.0545416 -2.246694 -0.12860252 0.48702306 5.0781527 -0.45710248 0.7604073 -0.8481694 2.270278 6.431371 -0.86443347 0.110472724 0.81079483 3.4604683 -3.0877762 0.11655074 1.8607769 -0.17079909 -0.022540579 0.98317057 1.6176878 1.9832517 6.5309362 3.7173052 3.2514062 -0.32101458 -2.9782472 0.8326205 3.4678054 -0.10179892 0.44853172 1.3938448 0.0048387274 -4.942534 3.3396044 5.0435867 1.9388598 3.1113799 2.234891 0.19755721 1.4443092 6.112265 0.13075566 0.15994553 -1.2400504 1.7470897 3.3164136 1.5810654 0.14215854 -2.5917702 -3.2964594 0.86300737 2.445439 -5.3309193 -3.1538687 -0.24137774 -2.773787 -3.241173 -0.7685883 -2.079576 -1.6157545 2.0072875 -1.2032818 2.3796136 0.46467224 2.408515 0.6417705 1.2844543 2.8037503 1.2790453 -0.42228493 -1.6298127 0.51683915 -5.497073 -4.20048 0.51418674 -2.5245821 -1.3553419 3.588396 1.1938273 -3.9070637 -1.4328982 4.0330544 2.6258843 2.8113525 1.9453447 -2.9160228 3.7606056 1.8731679 -5.8924103 1.1288059 -1.3744091 -1.2754691 -1.2910507 -1.3069801 0.22419026 -2.741372 -2.9765475 -1.0797429 2.608097 3.0226843 3.3125684 -0.29671264 -1.5925584 0.39517128 5.56679 6.857235 -2.4411416 1.3103868 -3.0950563 -1.7134823 -3.5806959 -4.5888443 -3.7239003 -3.2448344 1.0194905 4.5512133 -5.541596 -1.0431529 -0.82817054 3.6314557 0.74391484 4.9931526 -3.7109318 7.4991326 -2.9500103 0.3045838 -5.479597 -0.015236713 -0.6727648 2.9744463 2.7088487	Avibactam sodium is an organic sodium salt that is the monosodium salt of avibactam. Used in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor, an antibacterial drug and an antimicrobial agent. It contains an avibactam(1-).
72551436	-2.2850747 5.6003823 -2.4852824 -3.0185509 -0.091857046 -14.095331 -3.4329948 1.338749 4.122535 3.2283483 6.0184226 -9.077657 -2.4264886 13.506011 8.462746 2.4126513 7.60209 -2.3599272 -19.492094 8.364654 -4.479302 -12.432716 -3.5709665 -6.2402086 -2.057361 1.1177921 0.92954993 11.199748 -0.1782013 -2.560793 2.4557426 -2.8686495 5.717746 8.102279 7.2299666 1.5746702 -0.5129072 4.9770317 -1.1541508 -3.944873 -8.033823 3.5460947 0.39846474 -5.4688244 1.7312372 -4.074703 7.7923408 -2.0691905 0.47324955 15.715745 7.981678 -2.4102643 6.5822325 2.8049366 4.0481386 3.8640218 -9.833149 1.3626367 -3.7735972 -1.45775 -1.5008446 -5.186196 -2.5771093 4.8728566 -2.3545787 -4.197325 4.3881764 4.917304 -1.8916413 0.32753968 3.3481255 0.49436575 -2.7947376 2.9228919 -0.28148896 -7.9101415 -13.311324 14.838211 9.172572 6.719011 -1.5339016 -6.815462 -1.1013194 -0.0068519767 2.0436904 -3.2348058 2.5627224 -3.5674524 12.826779 -5.817775 -0.6285958 -6.2310762 -1.6217909 0.6787652 -1.0095391 0.8809359 4.580972 1.8110608 -5.068763 -2.5578022 4.840449 -9.138106 -13.34073 -1.8397173 11.685227 3.4920604 -2.5391355 -3.819114 2.232193 -0.36764562 -7.226915 -0.081619695 0.681326 -1.003364 14.356888 -8.297437 -0.24987543 -0.6105208 6.45814 8.946372 7.1400843 1.4327588 -9.444782 -4.8585796 10.097526 -14.148833 9.148556 8.588525 -10.07778 4.990666 0.9096883 2.1739702 -12.589271 3.0242963 17.943409 8.459078 1.9801551 -4.4794846 8.322608 12.502133 -5.09002 -1.7487628 -0.5293775 5.3953304 15.4765835 -8.426722 -4.3418136 5.6271887 -11.725853 1.6245737 10.792696 -0.98262453 -16.824577 3.942595 -3.379609 4.740935 14.286716 3.4758127 3.6229877 -9.566892 -9.642846 0.5243782 -3.4625678 -3.2436476 8.125372 -3.6488023 21.1415 7.002866 -7.080632 -8.045767 1.2568356 6.0319 9.647834 -3.4979951 0.19988127 -1.1803629 6.582969 4.7932987 -4.6012 5.949893 -1.236733 -1.2630751 -14.365825 -4.0864334 3.5424795 -3.704332 -1.7677987 -1.7766012 0.68685687 1.1458234 5.112791 1.0985153 2.0955002 3.90655 -7.098478 2.870225 5.847387 -2.4463336 -0.8991133 -0.41756234 3.1108787 -8.826561 4.6220946 8.816274 2.1263535 -1.4186265 -2.105437 -2.6384256 4.58236 5.1630125 0.6864865 4.2942133 -3.230386 -4.3663106 0.8392779 4.5082655 0.01671236 3.5745053 -0.33694953 -6.2066827 2.87428 -10.165261 -5.351243 2.7921603 -6.913213 -6.9571967 1.5666847 -1.6716669 2.5406678 -4.2384734 6.909412 8.548896 5.280453 0.12149058 -5.325524 0.43533972 0.31207532 1.8336298 -4.1751227 -6.863588 -1.7199514 -7.257566 -6.770529 0.75244796 5.77682 -1.1580378 1.896887 -2.134251 -2.5420089 -1.3559833 3.695798 9.111497 -1.5334382 5.523083 -1.5936273 2.901896 3.0281236 -12.076178 -1.8904568 -1.7534198 -3.7049975 -7.4299245 -3.9136963 2.3697493 -7.888888 -1.1712383 2.592586 2.289787 4.075137 5.243762 3.9623058 -3.8049376 -0.6761723 10.178318 13.964495 2.2461917 4.7303762 2.88354 4.30114 2.0372694 -9.892186 -8.272086 -3.95235 7.199134 9.580021 -10.540985 -1.2641525 -3.0832014 12.206714 3.4944453 -0.14555544 -2.810683 14.045239 -1.2566819 3.0184965 -11.611127 4.2256427 -6.662895 4.965561 5.630427	(+)-taxifolin 3-O-alpha-L-arabinopyranoside is a flavanone glycoside that is (+)-taxifolin substituted by an alpha-L-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-L-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-L-arabinopyranose and a (+)-taxifolin.
138756171	1.1334621 5.4032807 3.6937835 -5.984891 1.7011638 -12.06832 -0.78083384 4.3880734 1.7094347 3.9169722 2.420242 -8.125701 -4.06013 0.1171799 -0.077579156 -4.840342 0.45423156 0.8308848 -16.06771 3.9483237 -6.9043593 -9.381545 -5.3431773 -12.900898 -5.8779473 8.032388 1.6574367 8.378451 -3.4996164 -6.234495 0.42646608 -5.0600376 1.7006419 8.18756 12.20378 4.1959205 -5.938347 15.958655 -1.2009577 6.738633 -7.5918365 -6.488802 -0.4563247 -0.17433095 -8.852319 0.24262579 -2.5060942 4.865407 -1.371402 13.558435 8.629488 1.3068553 8.654083 4.311256 9.927412 -5.0186296 0.0043388605 1.8377149 -0.29089755 -2.6361742 -0.03461951 -11.007989 0.32395506 10.404176 2.7264132 -0.20266826 0.52963597 0.23943335 1.7770659 -5.480926 0.77752626 1.2261835 -6.378387 6.0809994 -2.272788 -2.6712096 -6.8722258 8.553382 -1.0146173 1.6231301 -8.555901 -6.2526007 -1.8974041 4.9075694 3.6921086 -0.6508979 5.9742613 4.6827965 10.889461 -5.6226788 1.0946124 5.483271 3.8751373 -0.07590952 -0.23687582 -3.646108 4.6362906 0.8290516 3.3835156 4.8248234 8.242192 3.404466 -9.2278 -1.2826 -3.6739938 6.134982 1.6544199 1.6674175 4.435472 8.55734 -6.488965 7.787316 -3.7638388 -1.8007245 8.043908 -4.9774904 -1.7965193 3.643523 8.407389 10.641665 13.602257 3.8094003 -11.6651535 -2.2769716 3.899373 -19.042614 11.021925 10.639346 -4.09516 7.369715 8.535375 -4.99485 -6.8591027 8.561252 13.718572 0.84716415 6.9546804 0.67985815 16.896133 4.1655993 -9.034106 1.9251462 2.354031 6.0230637 18.00747 -14.215754 -7.647823 15.295104 -11.074724 2.5891912 7.506868 1.6286806 -8.384038 2.725409 -5.0692835 6.5198793 12.757901 11.796759 18.769758 -1.7787005 -15.393631 2.5142226 -7.4486747 -6.5779386 8.664583 -0.9789103 15.972737 10.174491 -7.0221295 6.436398 6.4790187 10.355696 2.4356422 -1.431075 -2.5607877 -0.65089875 15.198006 8.414357 -10.228473 -11.06067 -2.6629882 1.8051339 -7.9842186 1.053182 5.941168 1.6516699 -0.22196344 -2.63156 4.934698 7.015581 6.139256 12.374442 -2.1192992 2.6704948 -2.3406608 4.7342415 0.95649683 6.5990815 5.0886755 1.210594 -6.68725 -1.1857326 5.524974 9.229028 3.1323302 -7.9367723 -0.8187872 1.1063098 -0.34529695 4.3560734 -2.7729957 -2.140672 0.11924568 -9.62542 -1.2676549 1.7897836 -7.8295355 -1.0781641 8.66046 -5.183467 -3.1790261 3.2206597 -4.495557 7.49899 -15.582455 -3.2210965 -6.9117126 1.0030861 -3.3484204 7.0405927 -0.61497086 2.368341 -3.8479538 -2.270929 -0.7978015 0.7300481 14.372198 0.36051905 -8.346888 -0.6141945 -1.2151487 -4.2899337 1.1949991 -3.2372694 7.0431542 3.3429685 2.666235 -4.2811046 -3.746048 4.529262 6.362654 0.52178437 -3.6420915 4.3513474 3.9387646 1.9503033 4.890292 -12.970108 -8.411093 -2.8474927 -1.9166741 -7.508059 1.8707197 -3.480035 5.1025453 -2.226916 3.2837598 -4.03319 8.989989 -3.5841932 -5.316661 -1.2990853 3.2400029 3.2887616 7.020738 15.117426 -2.8397806 -6.9856076 6.929649 -1.1386247 -3.4674897 -3.0551927 -2.2130485 -4.3023305 10.932451 -1.0957779 -1.1276989 -2.1204438 9.92894 5.6603208 8.816566 0.28956857 11.540053 -0.0819582 4.913049 -11.167651 3.8288236 -2.1094937 8.210704 6.048059	16-(beta-D-glucopyranosyloxy)hexadecanoate is a long-chain fatty acid anion resulting from the deprotonation of the carboxy group of 16-(beta-D-glucopyranosyloxy)hexadecanoic acid. The major species at pH 7.3. It is a conjugate base of a 16-(beta-D-glucopyranosyloxy)hexadecanoic acid.
11966141	5.745223 20.178219 3.8407717 -6.2447047 5.6321545 -25.419222 -2.941802 13.868546 5.793737 12.384568 14.676055 -14.7362 -0.99715376 9.322644 5.603928 -7.403457 7.3989544 -2.3284965 -32.542896 15.268415 -20.217207 -17.518341 -18.822577 -15.153831 -16.627249 5.337511 4.15447 17.623953 -6.842945 -13.901256 0.5576577 -0.22348872 2.3550985 16.229496 19.710226 7.2228007 3.6577485 16.96775 0.39117897 2.6844194 -12.134258 2.0154717 -5.2807875 -7.923194 -18.394156 -0.6829052 7.505019 0.6432322 -1.538796 10.949241 19.847021 -1.0826524 10.760418 10.854394 17.370363 -4.1942296 2.9117157 -0.32634103 -8.620714 -13.09971 3.7514956 -12.225908 12.1587715 17.173767 -6.0835958 -0.5484849 6.7389026 2.7554183 4.547468 4.8675694 -0.5119486 8.444219 -21.460844 7.8470716 -0.6122228 2.3350637 -18.389593 9.240087 5.209435 6.958215 -7.819291 -7.8520327 -1.5666966 9.753566 2.1609027 -3.8749502 12.046865 5.7624283 16.504581 -9.8473015 -4.4467883 -2.5805807 5.689175 4.1074567 -6.1331515 1.1894106 14.032282 -1.3961532 4.780884 2.0098002 9.341952 7.8990397 -11.498844 -1.5733483 0.22217494 -3.53483 0.38523006 0.16277379 5.2621894 21.29398 -17.386234 -6.3250318 -11.672969 -2.6203241 13.714686 -3.1855938 -2.458757 3.0158367 12.973394 13.059944 15.776875 -0.90614325 -25.054394 -0.075302094 11.071901 -20.044487 29.037422 14.519341 -3.7854838 19.064402 13.401456 1.9394819 -18.810526 19.925522 26.405483 0.45702666 7.300299 0.70229644 26.734066 16.324385 -1.860368 -5.6516137 3.222154 15.756957 26.440786 -22.201117 -6.7256756 24.655285 -22.671099 4.184414 14.806329 -0.09583084 -24.338312 4.4848914 -6.500732 4.3027835 19.539957 19.924824 22.61689 -12.501617 -13.347869 0.6079923 -21.998762 -10.025372 6.7730775 -11.476855 31.06332 11.442266 -16.086237 -3.3710916 5.7008386 12.128651 12.20597 -5.514921 0.32319048 -7.0342817 23.913214 10.9436865 -2.271291 -4.7638206 1.6259362 -2.5015924 -6.8001 -1.0957404 15.4469595 1.419738 -2.0613754 -3.9159024 2.6446176 -1.4193358 15.38942 11.253395 3.8924305 -5.5193124 -4.0067344 6.7104645 3.785991 -3.978142 -3.2136362 -2.0713615 -6.971386 -10.101848 12.57243 16.662964 1.6905057 3.9526324 3.3227139 -3.2048163 12.246676 13.993723 5.2456136 3.6312873 -0.51064694 4.86761 1.1868253 13.398054 -5.4467587 8.434888 11.622217 -0.93860906 -3.9859037 -9.757902 -7.93089 8.485079 -16.296816 -10.25869 -6.224457 2.7964654 1.3610266 -1.6943405 0.2814312 12.81291 -7.0169764 -5.1056004 0.60515946 2.4073322 16.67065 -3.9737659 -3.2699528 -5.622487 5.2395816 1.6322103 -0.5235012 -4.7987328 11.52059 -2.7308173 0.67619735 -9.233321 -4.3568187 -2.5831418 13.814142 8.117182 4.9018283 0.34181678 -2.9946313 8.186035 3.2323792 -19.354912 -4.32705 -0.98450047 -3.0821605 -8.188254 -4.9296236 -1.9594535 6.4799 -3.1957319 8.945666 3.6776345 8.777313 -6.2255297 1.379887 4.546605 12.117927 -2.9475842 22.651382 4.0025606 -2.502564 -12.473259 -0.22409594 1.8976471 1.6253167 -5.9672937 -7.243038 2.4248784 12.49579 -10.297907 -0.30935323 -6.3655396 8.859492 -5.896091 14.810807 -4.2361174 15.104715 -7.657473 0.74105656 -18.25334 -3.7376065 7.9167085 5.8991227 7.0531473	2-methylbutanoyl-CoA is a short-chain, methyl-branched fatty acyl-CoA having 2-methylbutanoyl as the S-acyl group. It is a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It derives from a coenzyme A and a 2-methylbutyric acid. It is a conjugate acid of a 2-methylbutanoyl-CoA(4-).
105086	1.3611045 6.189737 -2.9707315 -1.8940859 -0.3196046 -5.812795 -6.6424775 2.664364 -1.2772512 1.9152112 5.615048 -6.046238 0.13689741 11.605545 5.196603 -0.9695735 6.170559 0.5077224 -9.197716 5.0874424 -4.589706 -1.9414089 -1.2938708 -5.585386 0.74411285 1.2081791 -1.2771202 9.192581 -0.75555766 -3.0239444 0.5139445 -0.39046025 4.806931 4.385744 2.4552362 2.3265126 2.2507885 1.7625904 -0.54454577 -2.6787722 -2.7588887 2.4267569 2.5697932 -6.594473 1.3583162 -3.9702182 7.624315 -4.9230695 0.79023784 4.8028007 5.2540855 -2.740391 2.8835294 3.4375117 -1.0307915 0.88215053 -6.072374 -5.127051 -4.646092 0.6360191 -2.79239 0.4538901 -3.1348252 1.5173465 -1.43377 0.33252597 -0.35813913 3.5310378 -1.3997595 1.9651549 1.1394846 2.2531567 -0.56229657 -1.3584905 0.52595115 -2.7736638 -6.7650385 9.870745 9.662638 7.575481 1.688917 -3.3963275 1.0541673 0.9431984 -0.6205104 -2.1410348 0.7432815 -4.6647615 9.392491 -4.9911146 0.2775981 -5.794874 -2.8514063 -0.39042193 0.0022186935 2.1878245 -0.1891209 0.82190883 -4.8307896 -0.345643 -2.103648 -8.745999 -6.9056873 -1.1388062 7.156008 1.4837025 -0.4854368 -5.9124136 1.7746735 -0.04587713 -3.5263898 -1.3585529 -1.1509662 -2.2046938 9.1322 -5.7942348 2.1858764 -0.3090626 3.8963053 6.780352 3.233707 0.95384663 -4.9327965 -2.0408866 10.289849 -8.765838 6.1714845 5.471917 -2.3504822 3.1639745 4.0011215 2.4028783 -9.60387 1.65278 9.947915 5.453314 -1.0266155 -3.468596 1.3461498 8.962606 -3.3784268 -2.2804391 -1.2213309 5.4822183 7.6269794 -5.1237063 -2.0446439 1.1200261 -7.041796 1.500229 7.41695 -4.5020494 -13.973662 1.9193525 -2.655412 -0.6039992 5.0948057 0.5448324 -1.1440327 -8.76372 -2.7021027 -0.27298507 -4.946591 -3.1262345 4.546546 -2.767782 8.755572 4.2974534 -2.5782368 -4.073392 -2.8899298 -0.571711 6.2539034 -2.2031243 1.5872079 -3.1295028 2.632975 2.1123567 -3.0078619 3.709995 6.0442533 0.36959627 -7.28798 -2.9568653 3.7043335 -1.3404863 -5.8610296 1.7257156 -1.9063777 1.2598002 5.0924597 -1.3103557 0.055699594 -0.8395308 -7.2191925 -2.4516222 2.5681472 -3.1877072 -1.4544835 -0.19970322 4.8224006 -8.485316 2.281824 3.0351484 2.5988438 1.9964769 -0.7419396 -3.9364555 5.0585966 2.832137 -1.9217284 6.804298 0.29478228 0.629216 4.2587132 2.3641646 1.2143512 3.1181965 -1.3497556 -2.9711967 3.2667542 -9.753495 -5.823145 -2.9218462 -6.1710353 -2.1622894 6.494984 -4.0895934 1.9348096 -4.6717634 4.7823997 8.331263 4.3362684 -1.7990508 -2.8370163 -0.14894645 -1.9154336 1.5463104 1.3034971 -2.771585 -0.39139405 -9.083019 -5.840635 0.6956621 -1.1553886 -2.548001 4.566556 0.76453424 -3.6101155 0.9803083 1.0995936 7.293272 5.3659225 -0.6476509 -2.921601 0.7926806 4.188977 -6.025222 0.97529316 -6.369283 -2.4872255 -1.937696 -5.004366 4.042896 -9.89778 -1.8431908 -1.9154376 0.4749053 0.5547323 6.424186 2.3415647 -2.7023907 0.72324836 10.051345 10.446799 -4.42535 4.6315193 5.4174967 0.2663741 -1.981372 -10.18006 -8.227863 -5.5313106 7.787791 3.8275638 -6.150284 1.3491281 -1.6247301 7.3871293 1.0645795 -1.256681 1.3774621 8.229034 -2.7553136 1.8668256 -5.838055 2.5553331 -1.8220958 -0.4401855 5.343175	11,12-epoxy-3-methylcholanthrene is an organic heterohexacyclic compound that is 3-methylcholanthrene which has undergone epoxidation by the formal 1,2-addition of an oxygen atom to the double bond at the 11-12 position. It has a role as a mutagen. It is an epoxide and an organic heterohexacyclic compound. It derives from a 3-methylcholanthrene.
90657729	4.4524336 14.937486 6.3226533 -11.695916 0.024814188 -17.175226 -8.351411 5.051019 -7.076384 10.655751 15.449278 -12.775184 1.8817701 1.0910392 1.8948159 -7.4793377 6.4223704 8.471164 -27.899038 5.5199833 -6.741835 -8.679733 -2.0243027 -20.20351 -11.120804 11.140881 2.224831 19.795818 -8.734417 -12.691043 2.1275706 -10.052588 -4.062103 12.071049 25.307028 10.878705 -6.736261 23.88735 -0.44421002 10.560001 -5.6586456 -13.937154 -3.6843703 -4.8746977 -17.34978 2.3188856 -2.8426833 8.504204 -3.9973385 18.695234 16.912416 7.416142 15.299371 9.072872 13.071562 -11.044977 -1.7756397 3.115341 -1.2927146 -7.0788574 -0.55727065 -20.517693 -0.1757943 23.511713 5.5724344 1.5754789 3.476011 -0.4478687 8.938369 -12.602492 3.4707108 0.08518061 -11.58594 9.117045 -3.0657735 0.7835761 -11.31195 18.211502 4.5711102 5.099064 -12.4328985 -3.1690738 0.31137413 15.91621 6.163133 -0.66529036 6.554051 4.8452034 23.690687 -15.958191 4.634049 7.261777 12.801016 -2.6418705 -2.048109 -4.3385105 5.936094 2.02935 7.7069874 8.169818 12.372535 4.6320467 -14.400537 -1.7284195 -11.813591 10.812859 1.4861258 1.2669247 7.337334 16.220947 -10.173833 7.5206966 -15.320238 -6.867707 5.882554 -0.9467633 -11.449342 11.592875 15.45526 17.866722 26.226503 4.0585275 -7.053137 -1.7872887 14.375896 -38.66104 21.248064 25.491402 -7.6342583 19.507399 18.370007 -11.18859 -11.749467 12.713876 23.268877 -3.4010491 8.830567 2.5643444 27.599464 10.169483 -12.837866 1.0429723 3.8753161 8.793762 26.667389 -29.974209 -10.616327 24.487724 -20.433357 1.1899654 6.269596 0.34942007 -18.730942 5.9278483 -7.0694327 7.942739 13.242538 21.42917 34.726364 -6.5827594 -26.955772 7.5517263 -9.548983 -12.091545 17.364973 0.8816576 19.784504 20.248241 -12.181762 12.479273 9.102795 18.37119 0.7482617 3.1034434 -3.9758215 1.4893358 27.785374 11.792927 -18.421318 -16.268759 -2.8156087 4.7601624 -12.291525 1.7113382 12.983343 4.670977 -3.4157054 -3.2626245 9.425623 12.900669 5.6987267 24.252096 -0.1166991 0.53532207 2.564137 8.016995 8.100698 11.024472 10.185944 5.3059936 -6.871632 0.74358577 7.6772704 8.95771 7.0402136 -11.485315 0.14788243 -3.286995 2.1316514 2.9168422 -7.476168 0.41216233 7.686065 -18.623775 0.61593974 -0.013186455 -5.664605 -7.588442 17.365952 -9.268464 -7.271212 13.793958 -10.961423 12.27383 -32.41243 2.9214015 -15.711853 0.5037854 -8.12734 11.932999 6.8379397 4.8664 -4.512741 -10.139971 3.053888 2.1136038 25.778536 -2.7417808 -17.263838 -7.549208 -4.911717 -4.5017257 4.446714 -5.577183 6.2813735 8.094852 0.6611761 -4.592721 -7.406375 17.747145 14.183531 1.3968498 -5.1897874 4.029784 9.51038 -3.6618142 14.412589 -16.003368 -16.16548 -6.746034 2.9452314 -12.102852 -2.2734358 -7.866141 9.282297 -1.1336561 8.272746 -6.711479 17.560709 -6.703 -9.342752 -4.8765545 1.7139261 4.905068 6.5111313 29.678099 -5.074433 -6.4488335 17.085323 -4.9383307 -9.578981 3.4238174 -5.4421587 -0.6620747 18.741592 8.376778 0.5204954 -9.701583 16.690413 13.350989 13.358855 2.1130028 18.288013 -2.2487366 10.555316 -13.061815 6.752438 -1.2081839 7.231428 8.264638	1-(9Z-octadecenoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-beta-D-galactosyl-sn-glycerol is a monogalactosyldiacylglycerol 34:4 in which the 1- and 2-acyl groups are specified as oleoyl and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a Brassica napus metabolite.
5281120	2.8144414 3.8533227 1.3112352 -7.6660414 1.554674 -4.3385744 -2.8560026 6.227094 -6.7374597 4.528043 5.876289 -8.877037 2.3697097 -3.0758686 -1.5647249 -4.882432 -0.31214136 6.8213797 -9.762767 -0.90099955 -4.421611 -3.2731805 0.66871214 -14.635554 -2.5871954 8.683757 0.7075011 9.991091 -6.5921392 -6.0016966 0.6317666 -5.1780562 -0.39212143 6.7460833 8.0650215 7.0959435 -5.3674936 15.359176 -2.2413125 8.35597 -1.8988208 -10.168982 -0.6136514 -2.0886884 -11.209466 0.7921582 -2.827341 3.4035902 -1.1418947 6.4785314 7.3095326 4.646327 6.956141 7.049532 4.152364 -8.346326 0.8647219 -1.5206624 1.6582301 -3.9443145 -1.5006907 -12.009511 0.34284452 14.247323 6.679341 0.6148513 -0.9973101 -1.4344635 4.196317 -3.9212248 0.82702386 -2.5384915 -4.696475 6.027319 -1.9092975 0.58397967 -0.7534231 6.743749 2.280023 1.0929087 -7.046246 -1.7980127 1.1045196 8.720087 2.0649133 -0.44949555 2.2171094 2.7445104 12.6859045 -7.4261603 2.8812218 7.662169 7.6715326 -1.7099386 0.6225651 -1.8335768 0.95872223 -0.35407704 5.6377773 8.044766 5.3607855 4.7005587 -5.910153 -0.8020357 -9.818427 6.8876767 1.506153 1.7917256 4.900001 9.601917 -4.959432 6.9500318 -9.732343 -2.7554853 0.15775907 -0.8621955 -2.0054545 5.1154504 6.515785 11.290348 13.05303 4.171832 -5.519796 -0.43714967 4.729488 -16.804773 7.1967297 11.924294 0.14758638 7.256945 12.66913 -8.742238 -4.0232453 3.5758252 7.4316273 -3.5556142 5.376784 3.1467443 15.0327635 -0.052009888 -7.4718976 1.8376606 1.0382217 5.5546265 11.477539 -17.290962 -6.4939256 11.730546 -9.629379 1.181812 2.419811 -1.2193724 -8.3909855 3.5076473 -5.604704 4.046253 5.7689147 11.300645 16.49196 -0.87103057 -11.820102 3.455912 -5.689367 -7.8607893 8.655486 1.3045164 5.5872664 11.241471 -4.904662 8.087242 4.249682 8.925893 -1.2451739 1.7501032 -2.5855656 -0.20094694 14.818843 4.884028 -13.381847 -13.03882 1.6099931 1.4479758 -5.1550303 1.4700823 8.722402 5.5664625 -3.2624688 -0.014493257 5.7957764 10.137746 2.6730843 13.993648 -3.1197414 -1.2483754 -0.43366966 2.7288685 2.179092 7.6726556 6.7812123 1.9461131 -7.4251695 -0.24132344 3.5693934 3.4063492 1.4324348 -9.227728 1.240278 -0.4763716 0.7969416 0.05160653 -5.0063562 0.53753704 6.546301 -11.502241 2.4389298 -3.2092757 -7.3993077 -3.3433938 9.86034 -4.5406694 -4.269735 7.9782524 -6.54834 5.762895 -20.301012 3.22674 -6.005997 0.32268947 -7.290141 8.264915 0.5383837 1.7533946 -5.8036427 -4.906273 0.56872815 0.7841158 12.4385805 -0.078058764 -5.2878075 0.074650705 -2.0778296 -3.6950047 3.1345563 -2.0934546 2.549277 3.9160671 2.7152867 -2.593935 -5.1994896 9.438281 7.578924 -1.7128205 -2.1039815 2.723502 2.0003104 -3.9107018 8.031522 -8.017663 -8.4499855 -5.814865 1.9299204 -6.7785697 -1.7856859 -4.560278 5.100053 0.3440428 2.0161288 -8.115911 8.540307 -3.531383 -6.6619287 -4.2503533 1.8770413 3.3763163 -0.90056896 12.8208275 -4.776875 -3.6743662 7.721404 -5.8646574 -7.163803 0.28054464 -2.953194 -3.180408 9.006289 5.129204 1.7857717 -1.4332287 7.6850557 7.391244 9.043444 2.2281585 5.9759746 0.099448785 3.9647439 -6.733675 6.9026046 -0.29730788 4.7608476 5.657598	(15Z)-tetracosenoic acid is a tetracosenoic acid having a cis-double bond at position 15. It is a conjugate acid of a (15Z)-tetracosenoate.
122391348	4.159746 7.427295 2.2668254 -4.74797 -2.1763208 -6.832629 -5.437865 1.6046112 -8.262886 8.334308 12.072333 -6.195183 3.1421483 1.7881294 2.031462 -5.118233 4.479487 5.278731 -12.428798 3.094781 -1.980279 -3.2236974 -2.115139 -8.968911 -5.850727 7.0903583 2.1617668 11.974385 -3.150625 -6.669818 -0.338389 -6.9216886 -3.1103232 5.3276477 14.690408 5.697904 -1.1170104 10.36475 -0.5360652 5.485371 0.020087555 -8.253798 -1.065025 -1.0798619 -8.193508 2.6103442 -0.37857592 2.0537794 -3.0035903 5.9824595 9.201361 3.911711 8.463437 6.321184 4.963334 -5.482215 -1.6603469 0.3672803 -0.56636107 -3.4915807 0.7591452 -9.2116785 -2.0872848 11.611589 2.656479 0.14631483 2.8310182 0.37188578 5.3173094 -11.171542 3.585559 -1.7713094 -4.596962 1.3180901 -0.8094883 2.5149348 -4.4200754 8.712323 2.4540062 1.6305903 -4.1001387 -0.44479436 2.3350613 9.403327 2.4424126 -0.11146316 -0.29815048 0.35954687 8.554162 -8.785789 2.2089322 4.83284 7.754478 -2.7898061 -3.5546577 -1.4157773 0.19602644 1.5917649 2.2529497 2.399121 4.5818906 0.5183376 -6.447442 -0.41557133 -6.8744717 6.2878985 0.3489167 -0.49203348 4.628868 7.55972 -5.030275 2.2131495 -10.421991 -4.9580417 1.0080959 1.4695752 -6.70128 6.186792 7.93651 9.471696 14.805756 0.45663145 1.5331407 0.10818231 9.751872 -20.615828 10.681117 13.132841 -5.579992 10.865477 10.095156 -7.852042 -5.348656 4.203406 9.93308 -2.7827585 5.848332 0.35724035 12.406626 5.4619823 -2.8238318 -0.3812057 3.4720612 6.205856 10.737529 -13.746901 -3.5662482 11.477598 -8.73822 -1.2775053 0.21725887 -1.2152205 -11.668352 1.1086702 -2.8702044 2.2825146 2.241329 8.686801 15.123851 -3.9963713 -13.204468 5.645144 -2.5233946 -5.995952 9.466768 -0.2571006 4.7348046 11.364899 -5.016969 5.5293355 0.86386025 7.285227 0.36771163 3.1731107 -0.6664554 1.5881464 11.979395 3.9965725 -5.423638 -4.2846975 -0.015983209 4.077471 -5.1245008 0.09579209 7.0738177 1.2103405 -3.3935468 -2.107188 4.4461074 6.7461615 2.3733478 10.418287 0.032218464 -0.002046764 1.2814689 6.641836 5.5057945 4.283545 5.7267346 2.954635 -1.0243807 1.0865798 3.1361585 2.5832858 4.668705 -5.9283304 0.8383895 -5.1758356 1.4802716 -1.9029269 -3.418753 1.5084918 6.074759 -10.327524 3.2940748 -2.6470573 0.6990056 -7.1713133 5.4892297 -4.581768 -3.620704 8.016596 -6.2837186 4.7498345 -16.097439 3.139046 -8.834335 -2.23874 -5.199551 5.2656717 4.837605 1.0625494 -1.0856735 -4.8423543 2.8317318 0.54786277 12.3665695 -3.558723 -8.8922415 -6.225194 -2.0639794 -2.4845629 0.599986 -3.073206 0.9500241 4.429507 -1.3545699 -0.33756503 -4.549579 10.730511 9.993247 2.2885585 -2.531632 2.6325455 5.4794784 -3.1601663 9.804126 -4.4865217 -10.376235 -6.2900863 3.709822 -5.7080226 -3.0878131 -3.9112887 2.1036873 1.3816435 6.6682887 -4.027098 9.638594 -2.6716728 -6.2828584 -1.5388316 2.000839 2.4777956 0.016849266 13.578028 0.41743606 0.43090537 7.3852925 -4.7997527 -6.679231 5.5905643 -3.0324113 1.0571564 7.675719 6.128715 -0.042789653 -5.2018747 8.592967 7.42216 5.611865 1.2635684 6.854684 -0.88398147 4.723066 -3.0362144 2.8166118 0.96959746 1.906053 2.6341422	(7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoate is a docosanoid anion that is the conjugate base of (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoic acid.
86289321	5.18937 9.249109 3.7354374 -12.770525 1.5625236 -8.084948 -7.3911924 7.608183 -10.364692 7.383385 13.780349 -11.949436 4.222279 -4.401051 -2.2123222 -6.96029 0.0508203 11.01367 -17.276014 -1.3745478 -6.676026 -4.2256613 1.694824 -21.339169 -5.7329817 10.659804 0.7258068 17.822678 -10.333298 -9.8450575 2.1652153 -8.999374 -4.370807 9.272 14.951007 10.264128 -7.29326 23.665056 -2.5143185 10.469187 -2.695049 -14.6584835 -2.4060311 -6.4993014 -16.84309 0.1638967 -3.5581343 5.684823 -1.8100215 11.448425 14.114737 7.0167365 10.67736 9.481103 7.919403 -13.141665 1.6093137 -2.2853863 0.09887856 -6.3432713 -3.0754523 -18.23531 1.0650722 23.036564 9.32686 2.3099976 1.0440043 -4.173171 8.900088 -5.23463 1.090118 -2.6008172 -8.929992 9.832967 -4.2571306 2.7181873 -4.480966 12.755038 4.466101 3.7792654 -11.933038 -1.7095443 1.3367958 13.650676 4.011402 -1.041893 4.945404 5.356264 23.425121 -12.53369 4.176349 9.673892 11.218848 -2.6821933 -0.87876993 -2.4575438 4.0433893 -0.9397624 10.399726 11.721247 9.942681 6.5963798 -8.780121 -1.9614562 -16.75746 9.19463 3.0396786 -0.034468964 5.961437 17.164846 -8.319428 7.635233 -17.23215 -3.79778 2.0515924 0.74698645 -6.3884487 8.549018 11.218376 16.524355 21.330986 4.8270698 -6.9140587 -1.3981987 9.539867 -30.417957 15.386667 21.541588 1.025233 14.845655 20.619295 -13.290103 -8.42619 9.283035 13.977373 -4.0386996 6.6275 5.565067 23.886427 2.9801927 -11.818823 1.1688185 0.20317 7.4591846 19.307129 -29.018644 -8.173241 19.987867 -15.4461775 1.3546991 3.7601528 0.6144155 -12.938035 4.992799 -8.122136 6.3310103 8.637515 18.995298 27.686068 -3.3900256 -19.813118 4.8350854 -9.073816 -13.4487505 14.535317 1.7372347 10.000218 17.825829 -10.47307 13.987921 8.823526 16.115501 -2.7705986 3.3000348 -4.340619 -1.0623974 24.77745 9.028334 -20.77595 -20.914057 1.8490962 3.4636893 -9.010006 2.0962157 11.897399 8.012382 -4.655657 1.852452 8.94346 14.483698 3.3439975 23.315012 -2.8541152 -1.339492 1.1922115 2.481262 4.653158 11.809287 9.300977 4.537595 -11.558785 -0.42748886 5.2110834 5.927441 4.309032 -11.990412 1.7321234 -0.9154989 0.5294315 1.2516482 -9.595711 -1.8230771 10.0120325 -17.684958 1.0325716 -1.5860345 -8.842478 -5.115898 16.335585 -5.1281967 -6.060329 13.681686 -11.016199 8.824121 -32.63469 5.873375 -10.183112 0.4539641 -10.915613 12.118013 3.8380034 4.8633738 -8.425146 -10.503011 3.1104329 2.2652924 21.28301 -0.8344835 -10.462081 -1.3279767 -1.2951653 -3.0446808 6.096881 -4.956121 4.3559813 6.295055 3.7410505 -2.81719 -7.0848703 16.052967 11.160408 -1.330657 -1.6487544 1.8051447 3.8455312 -6.2781897 11.686468 -12.880316 -11.709769 -7.361416 4.8421535 -9.784932 -1.717591 -8.7266865 10.411066 0.37881428 1.6947937 -9.769463 13.536335 -6.438863 -9.443323 -7.2496123 2.746286 5.1838713 1.7014997 21.927757 -6.9812465 -7.462232 14.106464 -6.7647676 -10.160847 0.48492068 -6.7921915 -3.0291193 15.753349 9.707964 4.0212755 -5.729102 11.528874 11.081448 13.836576 5.0143 12.197389 -1.6132841 9.028864 -12.335472 8.194298 -0.2245752 5.3231397 8.824657	1-palmityl-2-acetyl-3-linoleoyl-sn-glycerol is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and linoleoyl. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and a linoleic acid.
70697806	-0.34573758 7.3559985 -2.311721 -5.1067533 -7.875441 -14.553215 -9.3380995 -0.6755163 1.9678872 5.142021 12.54963 -7.288798 0.66321 12.417924 7.3267345 -2.0040677 13.0717 -0.23239899 -19.988327 9.005783 -0.37342894 -13.261226 -6.555047 -4.613414 -6.8432612 -5.395095 -2.863669 16.903685 0.3562759 -9.605311 3.448484 -7.5697565 2.415853 8.866664 9.269932 3.4547143 -0.5194781 10.088133 2.2711573 -2.5966818 -5.8856864 9.918147 5.882897 -9.9384165 2.061965 -10.16707 5.048715 -4.770622 -0.51749194 7.8273954 13.200781 -7.490397 7.7552195 5.970861 3.3278751 6.139563 -10.109607 -1.0587641 -6.759427 -1.3012927 3.2670302 -4.937977 -6.0176067 15.861012 -5.843974 0.92926896 6.3902497 3.344147 4.33482 1.3491987 -3.0333903 2.8128912 -7.893229 1.9524934 0.19417575 -2.9450996 -15.637874 18.333376 8.318114 12.853154 -4.4452276 -4.669537 1.1595503 8.772468 1.5265117 -8.564132 -0.21001157 -9.066035 17.560862 -4.156926 -2.1126697 -3.2584465 -1.673372 3.3372805 -4.525414 4.0322905 4.219569 2.630513 -5.2702885 -5.496804 2.9422169 -13.720904 -11.771494 -5.8800983 7.600513 5.832311 0.32890025 -16.28821 0.6647103 7.0012603 -3.1014564 -0.6715795 -5.918209 -2.833629 13.943261 -5.755891 0.02009496 2.683775 6.541934 8.591285 2.2793355 0.55683154 -2.6735375 -0.93905514 12.57353 -19.794613 14.392839 8.473142 -3.1381729 8.010297 3.7854197 1.7925438 -16.867773 10.192899 17.180763 8.935391 -0.2650989 -2.794578 11.183996 14.314833 -3.1971133 -0.80182326 -4.6731353 3.3819034 12.575949 -13.880037 -5.8954444 4.936367 -10.759761 -1.0983976 3.5791128 -1.5120504 -18.377163 6.339705 1.9264162 2.344336 8.235981 2.5199304 9.169256 -12.53889 -12.660841 1.4278651 -1.9360292 -5.933251 2.7807856 -3.5937705 22.421862 12.960408 -15.5771265 -4.353469 4.023559 9.951383 6.2081385 3.0901854 -2.032724 -3.9700146 6.445696 9.606371 -5.7939215 -0.054564685 2.1136436 0.19755262 -15.637165 -2.277663 3.7583754 -1.3521614 -15.37878 6.449518 0.70006067 2.69449 9.918901 0.30076936 2.1783903 -2.1003053 0.461724 -3.670592 15.403676 -2.299419 2.005688 3.6134884 0.12261731 -4.584513 3.639653 12.41365 2.4379377 0.8230456 6.1844206 -0.20197213 7.806094 8.617882 -0.25837404 2.2664232 -0.21746258 -10.307022 6.9679494 4.526829 -2.23504 0.8957309 1.4776871 3.018354 7.7079744 -6.9870105 -8.77979 -0.15335779 -9.4172125 -3.0970004 3.4769382 1.3984008 4.073067 0.09990672 9.030204 10.926789 3.5712583 -3.1368413 -0.20581326 3.145375 -3.2110364 1.5220948 -8.519859 -7.180216 -0.6227181 -4.712904 -10.541174 2.0865443 -3.3838768 -7.2033677 3.4696252 1.4941384 -11.1487875 -3.764902 5.1764026 7.167602 2.9452472 0.26220655 -2.6316328 4.034912 3.1029584 -6.570207 1.4302357 -5.747618 -6.8217607 -6.9800167 -6.1341505 1.4345201 -9.209397 -2.3575675 -3.88869 2.7748466 4.763157 1.8133669 2.1281998 -9.021964 3.6580637 15.94895 12.462008 -6.251342 1.3957806 7.9155045 -2.7540905 -1.9588771 -21.48044 -5.163653 -9.509093 12.555365 5.5660863 -7.093758 0.913998 -2.764659 10.533076 1.2007035 8.858092 -0.5849635 17.081137 -2.8193917 0.88169765 -14.432808 1.8814155 -5.102008 3.4494789 12.43734	Taiwankadsurin B is an organic heteropentacyclic compound found in Kadsura philippinensis. A homolignan that has been found to exhibit mild cytotoxicity against human KB and Hela tumor cells. It has a role as a plant metabolite. It is a benzoate ester, an organic heteropentacyclic compound, an oxacycle, an acetate ester and a methyl ester.
72193706	9.606682 20.800648 7.677165 -11.141471 5.5291257 -26.443466 -5.605619 18.080025 3.4262722 14.803475 19.851845 -15.081908 -0.3695941 5.6311936 4.8116503 -13.492439 5.1566486 1.2397417 -33.074013 11.983149 -23.146412 -19.505127 -19.12074 -21.303682 -18.076319 10.7324505 5.9757137 20.753328 -10.383537 -17.767353 -2.4377918 -5.241833 2.4038503 17.784481 22.223314 10.127948 3.1798413 23.228163 -0.472501 9.137416 -14.105124 -4.1148233 -3.7016711 -8.515284 -20.159735 2.508496 7.017754 0.07511327 -5.705422 8.071115 25.714888 -0.041001424 15.841616 12.942109 20.08167 -7.7433286 3.236694 -2.6564817 -8.885032 -12.502298 5.736573 -13.961659 8.18244 16.009022 -1.3142264 -0.0831637 8.176959 1.2682849 7.6430573 -1.0483749 2.1065972 7.546475 -21.5612 7.8990912 -4.467224 2.0158157 -19.966763 8.408844 6.8267336 6.946834 -10.987428 -12.957894 -1.8085337 9.458328 3.5278153 -2.6583076 11.374941 10.508455 17.980516 -10.174856 -3.8146362 2.2758336 8.143604 3.0034454 -8.944481 -0.44478714 15.563312 -2.3983898 6.063898 5.773003 11.913164 9.327845 -12.432396 -2.441482 -6.6232157 -1.2402505 1.4617391 -3.3284235 9.8345785 23.800083 -19.85335 -2.8673246 -15.60548 -3.359393 16.195614 0.0144965425 -3.5430462 1.1473316 16.106565 16.419939 24.53268 -3.2826116 -25.292866 -1.2476612 13.104852 -28.986883 30.608643 19.985382 -2.1626673 22.383558 16.37584 -3.9178758 -18.641718 18.99594 26.278982 1.0388649 10.209831 -0.6581276 31.615711 15.169945 -1.8115268 -5.5660543 4.695213 19.037193 30.13394 -28.256475 -5.964214 30.004717 -23.936304 2.3472478 14.975681 1.4994969 -24.90484 1.3204094 -6.4891768 5.564337 19.080454 23.091333 27.14251 -10.8561535 -18.232347 4.8659334 -20.834496 -13.806008 12.516804 -13.156933 27.590696 15.630038 -20.326588 1.8560584 7.6720357 14.841582 10.197728 -6.264154 0.9206844 -7.489956 27.440151 11.156637 -2.016036 -10.260893 3.5229669 -0.39130738 -9.232313 -2.4499595 13.5007305 1.5210704 -4.8818936 -2.2816904 4.665655 3.3954172 16.202198 17.767567 1.587706 -3.09114 -8.845089 5.9757514 4.4994245 -1.3949234 -0.8868574 -1.6544068 -12.530072 -10.647902 12.578937 19.293674 2.4736652 0.36276677 3.9755185 -2.6890602 14.20755 13.052659 0.028856963 2.987436 2.1002302 -0.2525198 0.9878961 8.471097 -7.1704707 4.9226418 15.762382 -0.5785852 -3.035118 -4.9611607 -12.040405 9.292528 -22.839054 -9.337393 -4.74094 -0.16341731 -1.7576829 0.5570183 -1.9445641 14.104946 -7.9692984 -8.509342 2.3621156 1.4259456 22.58043 -6.215724 -3.2876916 -4.377462 7.9076495 -1.3990761 -1.2551234 -8.804177 13.826618 0.0875103 3.6386015 -5.5711136 -4.995374 2.5815494 17.008 7.3788905 5.134007 1.1006689 -2.4658453 6.9571967 8.708042 -21.96634 -6.799846 -7.0274568 0.47625026 -10.891805 -2.63072 -4.7606335 7.8287873 -3.0351584 6.589985 1.9451154 12.867802 -8.1899805 -2.9337547 5.7093987 16.859661 2.0846915 21.42104 9.195641 -0.5828276 -13.887659 1.6677312 1.5725772 -0.40421012 -6.163509 -10.734462 -1.4020462 16.321373 -6.61965 0.39042664 -8.322716 10.047314 -2.3915749 21.00682 2.0323899 15.851395 -6.280993 5.047734 -18.16224 -1.44052 9.265443 8.648443 9.333672	Trans-2-dodecenedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of trans-2-dodecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-dodecenedioyl-CoA.
42640292	6.303154 19.340696 8.227994 -3.8349307 -6.4942036 -42.703445 -2.936967 -3.286628 29.342627 18.059927 9.002624 -19.195528 -22.889751 30.964756 14.969299 -2.7324386 29.548717 -18.882887 -56.447643 29.220667 -14.819759 -43.91905 -32.720043 -7.502281 -30.60916 8.731515 2.3986843 30.076775 2.7424822 -19.75189 7.991208 -0.033670276 3.4246225 24.860048 48.80544 -2.4780998 -10.977234 26.527166 -3.2429318 0.27538288 -33.1506 14.20574 18.840525 -0.9475699 -7.711937 -1.1246502 -0.23509449 11.886636 -7.555992 44.49085 22.212412 -16.04822 22.62729 1.5967879 30.37757 15.709864 -8.313447 30.570295 -8.403403 -3.4076679 18.816797 -25.670609 -5.1822166 30.768011 -17.938868 -7.4822826 9.629739 11.645047 1.2616922 -21.060295 -7.2248282 9.183764 -26.795261 6.3045325 9.385536 -17.557539 -30.763166 39.010082 1.8211505 12.27932 -20.44791 -17.578297 -9.957405 16.142138 13.25821 -10.923494 19.807625 -1.9940641 27.704918 -11.193433 5.197566 -4.511358 -7.724806 8.457515 -3.7940912 -1.9790525 15.096594 10.237683 -9.851798 -12.288528 18.538216 -15.950054 -32.47461 1.4836514 24.89548 17.674883 -9.799822 -11.978731 -1.5897348 19.749252 -22.853106 20.205645 13.842751 -5.865525 40.112724 -24.823742 -9.009396 6.133751 29.056646 25.293715 22.409868 12.376739 -28.420992 -11.122607 24.050943 -53.138523 40.14256 18.836407 -28.532246 24.721363 -1.6350313 9.02066 -35.40705 30.800549 53.81655 17.114292 15.874679 -3.0336106 40.92322 35.933407 -24.066303 1.6278975 10.694927 12.58797 43.84516 -23.186474 -25.911024 35.892555 -27.193157 5.0260277 9.876069 5.717017 -25.1274 9.328323 7.802739 13.284592 40.360466 26.011175 47.211754 -13.832989 -40.26361 4.8080993 -21.928976 -4.6966186 -7.0682592 -3.5326984 67.57487 16.942835 -27.198292 -6.0628877 19.659607 29.315899 14.8884325 -4.8053303 -9.098143 0.32452655 21.027454 30.503351 -8.795744 1.5746906 -27.893852 9.615345 -30.959156 -0.39175496 10.810034 -6.9290934 -0.5513383 -14.822746 7.288507 -1.8769209 24.358295 16.778276 10.760837 3.6220388 7.550851 16.236732 14.267497 -0.19655499 6.7530127 7.5692306 4.8155107 3.4409084 18.08216 37.44846 15.811545 4.319568 4.188992 0.017319594 3.637415 24.752285 6.377448 -7.636503 -27.195957 -17.44073 -4.7115064 17.691141 -2.6820033 -4.2193966 11.833923 -7.6119804 3.6172616 -10.38273 -8.5346985 16.521898 -6.3700285 -32.87434 -22.919178 9.949712 13.457398 17.17472 0.7279149 5.9102197 11.824412 -1.9157482 -1.991209 7.3130393 27.31329 -0.45044482 -30.299025 -26.952127 -14.312301 -4.320736 -10.2822695 1.2181362 8.22026 0.87953794 0.53047 -4.11366 -10.435128 -12.594586 7.6392264 8.55695 -16.85208 10.721379 15.180199 30.28676 5.41315 -35.508415 -8.686707 6.590399 -27.172466 -8.573814 -1.9433266 -1.5867295 -1.572077 -17.000309 18.036762 6.8194532 24.366621 -7.2920036 2.7157974 1.4365953 -3.7731452 17.528345 38.470062 26.679693 -6.015512 -10.608826 8.256052 3.456516 -11.512008 -12.240511 1.9332302 -0.105041355 16.681227 -24.835714 -26.911392 -9.500766 34.91692 12.232479 15.963871 -13.3424425 52.30346 4.2409124 1.797565 -43.861248 -3.064928 -14.447015 19.476137 17.165474	Dianversicoside G is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid, a monocarboxylic acid and a triterpenoid saponin. It derives from a gypsogenic acid. It derives from a hydride of an oleanane.
3037071	-1.1606305 6.1750054 -0.19320588 -2.700705 -4.004238 -8.359832 -2.127213 1.5235075 -1.4286187 0.12386302 3.9841409 -6.2203727 -1.1694312 1.6145601 -0.52202886 0.62225753 -0.96151316 -1.0271754 -9.561468 4.218943 -5.422986 -6.0703263 -1.0845923 -4.8544145 -3.1918266 2.131576 1.8980252 2.8081903 -2.0829172 -5.405148 0.18920387 -3.2185292 -0.04240775 4.443195 3.2127295 4.868128 -1.455126 3.2338474 -1.9617016 5.152149 -4.1822367 0.80205286 -1.7756059 -1.3068813 -3.2397938 1.8216319 0.15499133 2.2878032 -2.8553662 4.234268 4.301598 2.155877 0.15442051 2.0610428 3.9310699 1.3512726 1.2380248 3.432632 -0.19822764 -1.5543327 -0.33724535 -5.094923 3.7336519 4.855993 -2.6621141 1.0550528 4.0440807 0.99783015 -1.6056141 1.1544874 2.726701 4.976 -3.35544 0.17121345 -3.1070504 -1.4562392 -3.7561548 0.3892539 0.6896623 4.1456747 -3.6221066 -3.8786738 0.05728282 2.4932027 1.8352425 -5.5570703 0.56647253 3.6834831 4.8738465 0.9434228 -0.5940196 -3.5497522 -0.39275545 2.997939 1.1346438 4.0203705 0.52392113 -0.13047455 -3.8423138 0.41053632 3.5474715 -0.25124422 -3.9469604 -4.6080074 0.7943193 -3.331337 -5.0190067 4.494236 -1.1425604 0.18853942 -0.93075275 -4.385994 -2.6438403 -0.25032884 1.4529802 -1.4322612 -1.5758276 3.461789 2.3471322 3.1599932 0.78318286 1.9839871 -5.0080743 -1.2808387 0.9466148 -1.6522902 4.6173553 7.052188 -3.2583451 -0.036579967 2.971323 3.211804 -4.7815404 2.052235 5.7736907 -1.3278458 -1.7135531 -0.9857593 8.461469 -0.5882741 -2.2982066 -0.38183075 -0.46562466 3.804386 6.9753985 -7.323456 -1.6910639 1.8347769 0.024938941 0.75211453 0.6166103 -0.6985099 -6.3254457 1.5327 2.7547436 2.291727 5.478208 2.998124 3.5971303 -1.123472 -4.2822003 0.733731 -0.50085986 -2.9090583 0.6759374 -1.263828 8.093753 0.16309503 -1.3857162 1.0397283 -1.0064738 4.41209 2.5953815 -1.2200058 -2.6762023 0.9889252 8.548672 6.4389505 -3.6404872 -6.3502784 -0.17990777 -2.4573429 -6.890592 2.2075615 2.3186414 1.0399616 -1.5729512 -0.74170405 3.654954 2.266686 3.5473921 4.4625835 2.953626 -2.4037166 0.81377554 1.9233438 2.8590379 1.4363 -0.4120016 -2.4726143 -2.0308073 2.4934423 1.9177672 1.7428542 2.2343314 -0.6767459 0.61850905 0.44440046 3.9042735 1.185502 4.81333 -0.88892424 -0.49857008 1.9553876 1.5925364 2.030198 -4.0344915 -0.3961221 4.5870357 -1.6354631 -1.8014333 1.6690578 -0.95071113 3.3014233 -5.786216 -0.42392445 -2.8913913 3.7076018 -3.7778392 4.031579 1.015511 3.5456715 -2.3200526 0.37583184 2.44691 -3.3576274 0.80521667 -0.41445982 -3.413607 -2.7248354 -0.9258528 0.24888927 0.9031512 -0.06659889 4.642746 -1.1504914 -2.3472939 -1.2985623 -2.378368 1.2626711 4.708772 2.3926144 -1.5662441 4.6053176 -1.048368 -0.5975586 2.5542166 -1.7109047 0.10342376 3.084859 1.7605969 -3.6148984 -0.77834934 -1.430269 -0.9325247 1.3167287 3.9703016 -0.32918698 4.0537014 -4.549485 1.9181039 -0.90880495 -2.4698598 1.9766004 6.2024264 4.4570856 -1.5330317 -3.1941273 -0.8615445 -0.34133703 -1.7329143 0.30890527 1.6073456 2.1026096 6.553527 -1.2580487 -1.6069055 1.1190451 3.8313074 2.221178 4.431266 -2.4503858 5.527221 -6.585827 -2.4750793 -5.381317 -2.680864 0.19427918 4.9744177 2.1292586	Allaric acid is a hexaric acid resulting from formal oxidative ring cleavage of allose. It is a conjugate acid of an allarate(1-).
9940086	0.3186516 12.193164 -6.875354 -8.149057 -7.964382 -9.390446 -12.416333 2.9272897 1.3947872 3.8122988 7.182319 -16.416012 7.938056 30.178719 6.963928 -8.641367 17.005299 -0.4798504 -20.091774 11.114883 -5.5290427 -9.796936 0.29510674 -15.329289 -9.313297 -3.0126178 -0.42182857 19.596027 -9.007073 -8.666988 -4.683706 0.67765254 5.789093 15.269206 6.8441653 12.484213 -1.7513136 13.28399 0.6698123 4.0285063 1.689066 3.0498197 1.7751136 -15.249587 -1.9403454 -7.7149434 9.255744 -6.9009933 3.7095206 10.242742 13.073529 -5.0056043 8.333165 15.156191 3.9528873 3.0450394 -2.336129 -10.457822 -6.5650754 -0.3141265 -2.0382318 -7.2085414 -8.010476 13.275601 -5.297052 -2.4913476 -1.1054834 11.943602 3.3905845 1.1431451 6.576589 7.3466673 -14.393595 -4.643271 -4.8413568 -5.774127 -16.166115 17.71577 16.717283 21.69636 0.09443234 -11.295076 3.3190515 8.53612 1.1327193 -2.018973 -3.654748 -0.9138932 13.239084 -9.951847 -10.746452 0.8269921 5.164751 3.0210063 0.73997545 5.747313 3.4298396 1.3006135 -6.152627 0.6905433 -0.2061415 -19.960928 -17.441408 -8.882096 4.20892 3.1734018 4.0967712 -14.988463 0.8907074 6.436678 -5.6120872 -3.6992402 -15.725305 -4.7874575 10.125302 -7.097254 8.418974 -2.7168574 5.6176653 14.465147 14.276162 -3.2296188 -12.321648 -7.5590935 15.470724 -20.497461 19.808031 2.337495 -2.547991 9.382877 14.467081 -6.00845 -19.69015 2.664428 22.176054 8.209367 -2.065612 0.24006274 19.747812 20.702814 -14.672974 -5.7498045 -10.479515 8.567053 16.547096 -17.54791 -7.3133383 4.7832146 -15.831592 7.5818467 8.308694 -2.4639628 -35.653736 5.3668747 -2.174079 -0.8808117 11.178097 10.8424 10.6429205 -17.794424 -10.650282 5.830714 -4.936385 -11.063721 8.599199 -7.377707 15.243382 12.507921 -5.6201353 0.8105793 -1.5384899 2.761644 8.679453 -0.28446636 3.7778163 -6.153402 11.612623 7.668988 -0.3134246 1.6150398 13.181913 -3.978103 -8.491272 -6.3232465 12.983303 -9.694784 -24.156223 12.657022 5.740804 3.9967532 19.364296 6.5491114 -0.027022138 -6.7052436 -6.57671 -1.8889062 10.245088 -6.715154 3.0099754 -3.3279147 -4.1450424 -10.594322 6.764016 9.949111 -6.385794 3.413072 2.492755 -2.1448977 15.510947 7.984441 -2.6606817 17.725605 4.7666874 -2.9933403 12.983003 0.65784216 -3.4138496 4.933923 3.8271842 -2.0477633 2.2343698 -13.252534 -12.980287 3.1139214 -21.153471 -1.6665459 12.794356 -7.486171 4.1839194 -9.838649 5.903728 14.776401 3.6649346 -18.143322 1.842064 3.9067872 9.112705 -1.3103416 3.8448727 -0.9873341 5.041365 -6.4721165 -7.581335 -2.221913 -4.0144877 -9.524141 8.082743 4.46973 -4.0988383 0.08537932 7.9755836 5.315128 1.087055 -2.242517 -2.9228017 3.2296302 12.374237 -9.980423 3.2728512 -14.139544 0.5366137 -11.310311 -14.633805 5.9015317 -14.694049 6.770993 0.48922032 -0.9033723 0.4212893 1.6662558 -1.386426 0.8598898 10.411998 19.817755 11.925994 -8.176371 7.8727527 8.907898 0.92444986 -8.339015 -21.757637 -8.817291 -10.289733 8.53926 8.118827 -7.1650844 3.7778592 -2.0137243 13.579363 -8.074806 5.973494 3.843611 19.513756 -6.818199 1.8429447 -10.745561 4.726513 1.8540684 2.106943 12.489466	(2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid is the 2(1),2(2),13-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid.
24261	-0.3035771 0.30194926 -1.0160778 0.53243107 -2.4396431 1.1849469 1.7760085 0.53209996 -0.32334483 -0.057015277 0.45439905 -0.06497978 1.1373543 -0.78510714 0.298173 -0.9374978 -0.092473835 -0.8455385 -1.102074 0.88221765 -1.2794874 -0.3845628 -0.43652913 -0.25085917 -1.4432449 -0.10315137 -0.61471224 0.23079568 0.10053679 -1.7672849 -1.2828509 -0.2725159 0.5888285 1.113177 0.652905 -0.16185522 0.3598275 -0.45456064 1.873042 0.21349385 -0.5976078 -0.08582762 0.5428121 -0.4766175 -0.90202606 0.2969398 1.352501 -0.7356169 -1.0917709 -0.72334826 1.0308826 0.16851614 -0.072772056 0.40589398 0.75864345 1.0514858 -0.51918316 -1.111508 0.00886007 0.18459298 -0.19339465 0.6776211 -0.29415098 0.51380855 -1.6760042 1.3155476 0.70591927 0.13006327 0.37082052 0.051716916 -0.3144465 1.1264149 -0.27877885 -0.2051327 -0.25877735 0.14920586 -0.86965597 0.4581443 0.0698212 0.8730223 -0.6205952 -0.4500638 0.57163435 1.0560378 0.050123595 -0.5214423 -0.16184144 -0.87828803 0.851822 -0.45785674 -0.13749057 -0.8447472 0.18873712 0.018754423 -0.37061742 0.20966384 1.3985281 -1.0960602 -0.8870968 -0.23375818 0.43602592 -0.31645745 -0.3138696 -0.06555408 0.4272685 -0.5045182 0.41687942 -0.14224769 -0.7981328 0.8295828 -0.08026172 0.38976395 -0.1256372 0.36697885 -1.150838 1.2040285 -0.07637924 -0.36463434 0.6315346 0.24435663 -1.3925315 -0.22915198 -0.9679704 -0.17182836 -0.8139215 -0.5299754 0.39764294 0.8563925 0.15012145 -0.10509159 1.2855027 -0.9331955 -1.3368365 0.17131339 0.47319993 -0.32147467 0.9016627 -0.81395584 0.74854827 0.24331719 0.6305868 1.1404248 -0.0035199225 0.76720285 1.3997186 -0.23783568 -1.4528238 1.0643821 0.38585496 -0.4636202 0.8402256 -0.30725306 -0.35799307 0.0155080855 -0.49763495 0.49415427 0.62970513 0.17814627 -0.6017643 -0.8421857 0.19208455 0.14249164 -0.5467165 1.1866328 -0.22968277 -2.1740775 1.4195586 0.94826436 -1.2657247 0.67218107 -0.3205341 -0.42678723 0.28370965 0.4410622 0.7755501 -0.0112751275 0.42851177 -0.1060559 0.31396174 -0.23712678 -0.027128465 0.10479294 -0.4949881 0.29085258 -0.5009961 1.0654683 -1.2628952 0.9432225 0.011310324 0.0790973 1.1266172 1.1073151 0.8485777 -0.46179384 1.1316847 0.3177106 1.0280981 0.34066266 0.6757063 -0.00013117492 -0.012264907 -0.63892037 1.1775687 0.9007781 0.124588594 0.05957368 -0.35526913 -0.7330154 -0.4130885 0.87111247 0.16010591 0.6990449 0.8344627 0.08672222 1.6952475 -0.05320874 -0.8764389 1.1710355 0.44783497 1.7923081 1.3528912 -1.333007 0.21416467 0.22511669 -1.4820393 0.024411514 -0.3612139 -0.7047578 -0.22891253 0.24020642 0.85258543 1.387628 0.50449526 0.5500301 0.27567342 0.08993877 -0.76018375 1.0852686 0.4321465 0.3505776 0.05672273 -1.930927 -1.1710638 0.54422456 -1.0751029 -0.74141943 0.99944645 -0.005146891 -1.832444 -0.95865667 0.32172814 -0.45436543 1.8799975 0.83438206 0.29149953 0.94254756 -0.24033523 -0.15332764 -0.21990594 -0.63737595 -0.32800972 0.52456963 -1.0270654 0.48574784 0.15062864 -0.9865129 -0.12606603 -0.70687217 1.2176934 -0.40686148 -0.8465625 0.61622626 0.048546955 0.23794493 0.46248943 -1.2227796 0.4864878 0.80134624 0.36638743 -0.8931471 0.12822497 -0.576129 -0.7351676 0.592193 1.6380035 -0.96026325 -1.0373313 0.8179898 0.096650176 0.74237776 0.60886556 -0.8406266 0.5020073 -0.5012939 1.2767345 0.6414151 0.48805466 0.14857946 -0.6594878 -0.61316735	Silicon dioxide is a silicon oxide made up of linear triatomic molecules in which a silicon atom is covalently bonded to two oxygens.
5459800	1.287902 1.2941852 1.43015 -3.0779963 -2.083257 -4.278826 -0.26843792 2.760481 -0.88910675 1.82466 1.7639867 -2.0560844 0.22397915 -2.56008 -1.9211015 -3.4405322 0.6746484 0.0115272105 -2.3723032 1.2173214 -3.398699 -4.46968 -2.4119656 -4.4974704 -0.46535087 2.5138245 2.51095 3.0655203 -1.2860136 -4.4557414 -3.110238 -4.7387743 0.8207532 3.0874512 1.3195097 1.9291798 0.15067938 4.84046 0.18279353 6.2339535 -2.4572566 -1.1734321 1.2680542 -0.31399316 -3.778108 1.7476431 -0.26225266 -0.014950842 -2.183531 1.1842778 3.9024138 0.58115363 2.6522768 3.8622258 2.4438434 0.25063863 1.5652182 -1.8235222 -0.53526676 0.059626587 0.7574806 -1.9973148 -0.033120774 1.3692194 -1.0735179 0.47765687 1.8451697 0.005812414 2.8443098 -0.8388636 2.4866147 2.7374687 -3.3205702 -0.8305475 -2.9592295 -1.5725253 -2.9396226 -0.47914627 0.15125883 1.5495317 -1.6294997 -4.7713723 -1.5047156 0.9487022 1.681742 -0.8392598 -1.616285 3.7304554 0.045122325 -0.18697226 -1.0570478 2.8730705 0.26392618 2.18493 -1.8630487 0.7209729 1.7031703 -1.2105848 -0.8378452 -0.60125494 1.7222111 -0.9643278 -2.48739 -2.7711253 -3.954122 -0.21622248 -1.0331931 -2.778181 1.1428553 2.4334743 -1.5149682 -0.14025852 -4.0277777 0.47488227 0.9286106 0.37712187 2.100963 0.18972525 0.70468396 2.3878798 4.0808673 -1.5972512 -1.6938245 -2.1215453 -0.025888264 -3.3406966 3.2950723 3.5725665 0.090739496 1.381601 3.3327274 -1.7393584 -2.8290594 1.751214 2.665746 0.9041554 0.80473 -0.6016248 7.3855925 1.0105236 -0.43847945 -0.031396635 -0.6220244 4.207442 3.8326097 -5.2089157 -0.35439628 2.5468278 -0.49390376 1.1827185 0.49882427 0.7788453 -3.8712513 -1.4032598 -0.22666718 0.61992776 3.9327195 1.9685963 4.1938457 -0.9721508 -6.74846 1.8229297 -0.58941424 -3.3341901 1.2862767 -4.302879 2.4604266 2.4972339 -3.6241148 2.4196124 0.43912256 1.7760303 1.5765269 1.2339329 0.28236803 -0.59752005 4.203607 3.104109 -0.6147045 -4.065549 3.8710313 -0.4577268 -3.1990876 1.5177966 2.0935218 0.2611612 -3.4179947 1.8715132 0.1638292 3.185856 4.1395836 4.7653275 0.51001525 -0.116372034 -3.7806082 0.50970954 2.6642559 2.658888 0.32127976 -1.8536782 -5.2565203 -0.66755104 1.9229971 3.723165 -0.8338436 -1.8248454 1.5459611 1.7433047 1.4593925 2.4324207 -0.9758951 -0.48687166 0.48370183 -2.2482257 2.9886296 -1.4349627 -4.0096664 -3.688642 2.198505 0.9467473 0.11322275 3.2231672 -3.4439638 3.0719914 -5.2306366 0.29463255 0.599169 2.0887973 -3.40684 -0.08506251 0.4323541 0.9244002 -3.370777 -2.3943777 1.6935428 0.51759976 4.200437 -1.6420072 -1.4089772 0.16986245 2.402022 0.52804434 -1.5965174 -0.9289948 1.930084 -2.4739008 0.3218576 1.9391717 -1.7941934 0.31477308 4.6719856 1.2109376 -1.8744633 0.44746846 -0.71599364 -0.13444081 4.0378623 -1.4485252 -0.3644827 -3.0742073 2.2290993 -4.266585 1.1643174 -0.82980484 0.19504602 1.7630289 -0.14431407 -0.8755293 2.368681 -2.6834993 -2.1029758 1.4406201 5.7119627 4.565003 1.4994022 1.4510735 0.64786774 -1.157432 -2.623797 -0.910381 -2.8373275 1.1005824 -0.21679556 -2.5522788 2.351008 -0.14936559 1.5852995 -1.280527 2.1303194 -0.8309446 6.8976016 1.0193874 2.040162 -1.2934122 -0.13383229 -3.2619119 0.89306957 0.24049601 3.9692729 2.539376	3-oxoadipate(2-) is a dicarboxylic acid dianion resuting from deprotonation of both carboxy groups of 3-oxoadipic acid. It derives from an adipate(2-). It is a conjugate base of a 3-oxoadipic acid.
71464627	-1.6871859 6.0793824 -0.77885884 -10.934027 -3.2060583 -13.561701 0.7011353 3.7443507 -4.7412434 -0.20888881 4.185273 -11.119931 -0.25286153 -3.5233061 -2.8283374 -5.0321918 -1.5174687 -3.0509503 -11.885655 6.717999 -10.601583 -9.069187 -2.5001123 -8.898526 -5.57436 0.73273957 6.470389 5.580561 -5.1470137 -9.359226 1.5369985 -5.685144 -0.5961137 9.673286 4.9132304 7.905567 -2.0661862 6.0006533 -0.45878866 13.020718 -3.8391924 1.5397015 -3.7790804 -1.3487815 -13.35445 -0.63857824 0.9783206 3.6756256 -3.1878116 9.4001875 8.660944 4.7465844 0.40663782 6.7265644 6.33628 0.15392146 6.848972 3.4336236 -0.18852404 -5.04313 0.21362045 -8.180687 10.625349 7.6923814 -9.573788 5.825006 9.533584 5.622513 -0.079683155 1.130502 1.6146421 9.153676 -10.679855 -0.8737818 -5.3299437 -1.3080945 -7.2769213 -0.67144346 2.101676 9.957304 -11.15589 -5.6964674 -4.5861773 8.908458 7.9764223 -7.5958147 -1.4778247 6.4046636 8.390411 0.20664209 -2.8729305 -0.47530317 -2.2310083 7.127032 -1.2669246 4.7052298 1.1000315 -0.55505455 -6.8463736 2.42056 4.0346947 0.9704383 -5.5217156 -6.7677894 0.14089899 -5.6312246 -7.367784 1.874391 -3.0357754 6.8703194 -7.459349 -7.548765 -9.116426 1.8595407 1.0558494 -2.6194465 2.7319736 9.007847 2.7034962 7.7779026 2.602027 -0.15592474 -6.7814603 -1.351593 4.4318733 -8.567569 14.029008 14.159532 -3.2161498 1.505217 13.44238 1.7855319 -9.321704 8.145037 8.590057 -3.8621318 -4.3712063 -0.5572915 18.238613 -0.5643501 -2.8048053 -4.457119 -0.1100841 7.8702927 12.296325 -15.326264 -3.1168094 6.0463867 -6.8172503 -0.84943366 1.8903017 -2.4431367 -8.941149 5.5197296 0.33658415 -0.4151882 9.1722145 5.882646 9.500201 -5.036954 -12.169411 0.870924 -3.6695278 -8.534645 1.7389653 -9.648276 16.428074 4.6857405 -5.5211782 0.2690125 -3.803379 8.930597 4.6119523 2.6986287 -2.5366428 -3.6511798 16.357712 13.86354 -13.328762 -16.53106 7.2803836 -3.997495 -7.920878 5.7658916 8.3103695 4.8487277 -5.1506305 2.5571246 6.3664207 9.025359 10.864336 9.627792 4.604667 -7.2724786 -1.8234456 0.9842337 6.93937 4.578336 3.0187063 -2.9782104 -6.835619 -2.9180677 2.2276535 7.773106 -1.9931628 -2.575665 8.459299 3.7405705 7.709914 5.823393 4.875378 -0.3016837 0.5242824 -0.8951733 4.169099 4.4224834 -9.742108 -1.2338914 6.2020073 1.0439321 -0.86794925 5.3433957 -6.1170826 5.877072 -12.747966 1.3130493 -4.3696384 6.313955 -9.774726 7.5790095 1.7460202 4.6229534 -10.4363575 -4.275026 5.451657 2.6168122 5.7236295 -0.21604842 -4.2112885 -0.5126826 3.0149338 3.1332455 -0.10765578 -1.5374061 5.1870327 -5.7307954 -2.552928 -1.6020205 -7.86795 0.99319124 11.259731 4.398384 -2.9457138 5.5714464 -4.869433 -0.19423544 10.357502 -2.8937793 3.3867946 0.871624 2.5670712 -8.906183 -2.0514066 0.42404938 1.5264359 3.22674 5.807413 4.118247 8.315486 -5.9758563 -1.6299902 -0.48683932 2.8974555 6.1365705 9.845013 -1.8143519 -2.0845804 0.5186942 -4.617367 -2.6719894 -8.753744 2.9001489 1.614804 4.996366 9.311351 -0.5770361 0.43414226 2.7888303 5.170115 -3.0821638 14.96407 -3.401832 7.9728556 -8.550336 -4.7291293 -11.335832 -0.74071276 -0.28380057 7.227827 4.3245006	Asp-Leu-Thr-Asp is a tetrapeptide composed of L-aspartic acid, L-leucine, L-threonine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-threonine.
157495	-2.1333036 8.114102 -0.5369417 -4.101785 3.489723 -6.986651 -10.42315 1.2584281 -4.399993 2.9716334 9.601792 -6.7298307 1.1069525 8.799248 -0.04142332 -0.1221359 2.7567613 -1.2305651 -13.493793 6.341298 -11.493973 -0.43432707 2.5107744 -10.00165 -5.3269677 -1.7311002 0.2075926 10.1625805 -1.7639248 -3.3293035 -0.28885877 0.45788896 2.8796778 6.3659515 0.38841006 3.7364998 7.0493665 4.6911955 -1.5041163 -0.17409602 -4.234441 1.6005121 -1.0536872 -6.037735 -6.3052793 -7.299985 7.405262 -3.9946191 1.3748364 3.431046 9.383665 4.4948597 5.310031 0.82901824 -0.13328314 -0.78050417 0.08510954 -6.4077086 -5.890929 -2.5949643 -1.0485156 -2.1088781 0.3056689 4.530351 0.87166667 3.1187425 2.1856818 -2.277992 3.8652828 3.7540822 -3.079157 4.2355947 -2.9474201 3.4973967 -5.742667 -0.4540699 -5.343383 6.860255 7.5748167 4.1790314 4.0890813 -2.2992125 0.6797075 -0.42235148 0.8159827 -4.0420437 2.1340005 1.3955501 13.889344 -1.8096492 -6.39367 -9.98894 1.6172233 1.8073132 1.4408845 1.3249762 5.467824 -0.90096277 -3.6892085 3.9358191 1.7545531 -0.7851318 -1.8158445 -2.1058505 -2.578841 4.1942215 1.0651546 -2.1732395 0.14186509 7.4848495 -5.4801884 -4.5648713 -5.3611145 -2.8404934 2.0017762 -3.4463677 -0.89050037 3.8034382 2.3672638 3.510425 6.3466597 -3.9596665 -8.386843 -3.7545395 6.0780034 -10.462135 12.006365 9.441059 1.5605891 4.256256 8.397086 -3.2909956 -11.483244 7.3393116 7.7665114 6.6983376 -2.1191413 -4.821581 4.420991 3.7372327 -3.1393797 2.2171662 1.4490057 6.927623 13.564874 -15.183448 -3.1702812 6.169825 -8.362732 3.5821352 6.5678625 -5.6196175 -9.508793 5.221522 -2.456575 -0.54740375 5.2874966 5.747019 5.326894 -6.489045 -2.1430635 -0.91384214 -5.565933 -3.575016 2.734244 -4.460206 14.039541 4.294057 -5.9457664 -2.3426614 0.69599354 1.6860081 8.624573 -0.48991942 5.959672 -8.210997 10.168332 0.7343958 -7.611208 -1.9731536 8.816528 1.9061662 -4.3020854 -2.2255547 8.91167 1.2588911 -8.732657 3.630267 1.3152561 3.2781203 12.202447 2.801274 -0.19099146 -6.571768 -2.3416018 -4.3379874 2.8118124 -0.15401316 -1.3952808 2.8821695 0.6273408 -5.391752 2.687924 4.609575 0.017058566 2.4577725 -3.037843 -1.6625863 7.277444 5.323822 -4.780946 3.41803 2.470848 3.6369803 5.4704895 6.5703273 -5.660525 5.9476247 -1.10442 -2.2605488 4.596791 -9.29688 -10.563732 -4.3850904 -11.422052 -0.23365459 4.305584 -0.74612063 1.641394 -0.70566237 4.0239406 14.873523 0.7463099 -6.1287966 -1.1225666 3.4396067 0.23661429 2.8338883 -0.15075502 0.20119877 1.3144405 -1.6790812 0.657937 2.2197042 1.5232784 -1.0965798 5.8964286 1.1652882 -7.692936 2.3772926 1.1250176 8.187276 9.117769 -2.143369 -9.042903 0.98010916 2.760691 -8.3549 0.8798494 -3.560703 -2.2438571 -0.0110061765 -5.004881 0.1390591 -3.299465 -2.4995914 -2.1935558 0.15339659 1.5819535 2.151209 4.2294345 -4.0784307 4.0676727 6.5446568 16.726303 -3.9359162 3.0369377 2.0480583 2.0561361 -1.1689306 -9.574032 -6.546151 -10.359529 7.7422557 6.855398 -0.56359893 2.2441556 -7.4337745 2.548737 1.2959951 6.158866 5.100446 10.030821 -5.775922 4.2349415 -9.159973 -0.86603576 5.595726 1.5133892 5.670522	(S)-fluazifop-butyl is a butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is the inactive enantiomer of the herbicide fluazifop-P-butyl. It is an enantiomer of a fluazifop-P-butyl.
126456535	12.026532 26.494528 7.368848 -12.342431 5.194327 -27.51533 -9.655694 17.412296 -2.7232058 18.573225 26.091991 -18.095774 1.9743884 9.661904 7.3568325 -13.9876 9.2649355 3.5819619 -39.6613 13.89988 -22.263233 -19.939302 -18.19117 -22.56773 -21.180962 11.480583 7.5494995 25.318802 -12.409883 -19.61802 -1.3588593 -6.0756083 -1.3231399 18.434761 29.409353 13.801069 4.156422 23.691034 -0.83099157 8.6711035 -11.449483 -7.463072 -4.6054993 -8.250364 -22.91396 4.4933434 7.683401 0.76662654 -6.4244375 9.042899 28.084562 3.605847 18.225878 14.378008 19.081795 -9.67486 1.5389273 -1.18311 -7.9691525 -15.3754635 6.4159064 -18.663826 8.168305 20.92312 0.029355988 0.1686959 9.539161 0.7490225 8.625676 -6.1988945 4.9212 5.6360316 -22.993958 8.014576 -3.4698017 5.2917576 -21.326977 13.329639 9.138233 8.350515 -11.728936 -9.626759 0.9346324 15.651478 3.7238317 -3.8658457 10.750429 7.5549746 23.562252 -13.664492 -1.5799471 1.4750165 12.259226 0.37432036 -9.181804 1.1631227 13.581397 -1.1649086 5.9174075 6.658632 13.13172 9.468232 -14.668257 -2.980146 -7.9737673 1.9533557 -0.742268 -0.3119004 11.295471 26.165405 -22.348366 -4.553325 -20.254343 -6.353605 14.210845 1.3923523 -9.574305 5.99111 18.949184 20.037207 29.820547 -2.8177192 -21.15643 1.0029753 18.32443 -36.61731 34.586468 25.253119 -6.024542 27.102222 20.325296 -5.2760124 -19.82245 19.466003 29.92127 -3.088666 10.053493 -0.5330904 34.29104 17.353838 -2.2192104 -5.714741 7.0161514 20.10265 32.460503 -33.085346 -7.0563335 32.27344 -26.87675 1.3409715 13.088216 -0.33726186 -29.507593 3.95024 -6.149554 4.261224 16.206303 26.704206 32.096558 -12.031351 -20.733826 8.470316 -19.742607 -14.590589 16.8124 -10.697973 27.607029 19.08933 -20.013538 3.2675235 6.079151 19.239944 9.276398 -4.6687284 -0.005131811 -4.327364 32.04155 11.888299 -4.205451 -10.673877 2.7910824 1.6375449 -11.9646225 -3.7489781 16.652147 2.9264948 -6.302596 -4.8078203 6.9551816 5.225577 15.623903 21.462225 2.7061317 -5.2698283 -4.3169436 9.224777 7.578745 -0.8040294 2.0185854 0.303523 -7.6906943 -8.936496 11.950429 16.025085 5.708187 0.09935208 3.3962162 -7.541498 16.441027 10.637495 0.13771428 5.1467247 5.957612 -3.409344 1.8978068 7.387478 -2.8027315 1.5838172 17.34845 -3.758401 -5.1030197 -0.90719944 -12.701035 9.542595 -28.156141 -6.6077757 -10.450689 -1.4892522 -2.180174 2.9412618 1.8908942 14.352224 -5.0747085 -10.423427 4.868063 0.073046915 24.209555 -7.9304037 -7.468396 -10.694575 4.5574875 -1.6215546 0.49179888 -10.4420595 13.224048 4.1194477 0.456756 -6.017079 -6.718818 8.221977 19.99214 9.052252 6.042266 1.9374312 0.38667795 2.9827235 12.609755 -19.93741 -12.151757 -8.497218 3.6179936 -11.730422 -5.84721 -6.8553853 9.315253 -1.0544544 12.151974 0.9982476 16.601892 -7.8900714 -3.477633 4.218354 13.487144 0.5807345 20.921425 14.703017 -0.6767938 -10.628353 7.0256557 -0.23530883 -3.4732468 -1.7825735 -12.481319 3.0809176 19.673212 -2.279321 0.1798051 -10.621529 13.391929 1.4815344 20.319937 2.8848763 18.046854 -7.295195 6.5014834 -17.30788 -1.8867685 10.671352 6.990809 8.671628	15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA.
86289837	0.6095616 3.5375621 -0.0671784 -6.102661 0.47781193 -5.53961 -1.0049769 4.6982765 -4.024433 2.1458192 2.5778165 -8.852574 -0.71851444 -1.8288306 -1.543361 -2.589267 -1.9701897 2.3920112 -8.306196 1.1098814 -5.779314 -4.9752364 -0.4071926 -10.837366 -2.562624 5.2062993 1.3698477 7.1002536 -4.600467 -4.669693 0.9521869 -3.9183397 -1.4660445 5.72052 5.5274444 5.9714217 -4.332098 10.541513 -3.1562173 6.3787117 -2.910955 -5.5474544 -1.0922356 -1.398115 -8.679139 -0.20926392 -1.9674462 2.9398527 -0.35953566 7.0303564 5.353132 3.4460516 4.1207323 4.161883 3.7353904 -4.6869287 2.7066982 0.26883924 1.0624652 -3.4545577 -1.121174 -10.1629095 3.3044121 10.213921 3.3630831 0.41546434 1.3685523 -0.5730598 1.398639 -0.9840541 0.6314835 0.8103943 -4.3831506 4.9090285 -2.6183228 -0.0069438666 -1.2058307 4.7264624 1.6157901 2.7282603 -6.719369 -1.929702 0.45942232 5.395735 2.728391 -3.3294904 3.1744342 3.1004143 10.311013 -3.4458845 0.55409366 3.6943622 3.3168828 -0.50351834 0.84626615 0.8306631 -0.36084574 -0.5521151 1.9793488 5.226045 4.6958094 2.9170496 -4.9677644 -2.935925 -5.1185718 3.1045732 -1.7501999 3.4303215 1.4584206 6.63068 -4.330699 2.3535283 -6.928828 -1.0063732 1.0982317 -1.9967867 -1.0212984 4.328415 4.0631175 7.6622376 7.3316555 4.004145 -6.5562396 -0.41158447 1.2958935 -9.14828 6.0553994 9.437422 -1.9523016 2.7629683 9.585336 -4.3955946 -4.190711 2.7106771 5.2436867 -3.4302692 1.7830498 2.638956 12.419901 -1.882083 -6.329451 0.21390197 -0.524593 5.1099076 9.111179 -12.493418 -3.6714768 7.3353605 -5.7625866 1.6010313 2.261652 -1.4714781 -7.1543736 3.5449498 -3.0768647 2.6814823 6.0427556 8.519062 10.45155 -0.32951453 -7.6428185 1.8383564 -3.4425437 -6.527074 4.729852 0.020068288 6.7658625 6.022293 -2.8938951 5.012231 1.6469104 7.5646825 0.018207848 0.2864014 -2.542564 -0.8104999 11.166815 5.417945 -10.060056 -11.6881895 1.5446026 -0.29123545 -5.3663697 1.5187225 6.1671305 4.251859 -3.007643 1.216647 5.4660335 8.096336 3.5518286 10.464709 -2.5082226 -1.1735169 -0.5732578 1.6143057 1.8317466 5.3006396 3.999003 0.45807475 -5.472399 -0.041451775 2.8017795 3.63677 1.7741212 -6.4300103 1.1326629 -0.24343234 1.6878784 1.2509149 -0.69045013 -0.32444218 2.6914437 -6.211979 0.09490675 -0.913532 -6.2543025 -1.1320075 7.00873 -3.6241672 -2.8292363 4.642241 -3.0551314 4.575365 -14.815658 1.1693668 -4.269544 2.623228 -5.6925974 6.7988114 0.48931235 2.4281332 -4.6454096 -3.87512 2.2714968 -0.88409424 8.318364 0.5996794 -4.017224 -0.3136828 -1.2409853 -1.5728413 2.5018814 -2.0240378 5.133552 2.0016477 -0.009618998 -2.3828526 -4.398928 4.053841 6.08933 0.18632157 -1.4814752 3.4531424 -0.4583522 -2.5622969 6.0303497 -5.528908 -4.490195 -1.3946295 1.3051256 -5.3003826 0.12648758 -2.7801373 3.7319412 1.4379407 2.2413862 -5.278702 6.1190286 -3.3563282 -3.0174797 -2.95317 -0.09322232 2.1447208 3.4374585 7.89277 -3.2288032 -3.6699584 3.8969812 -3.9498448 -5.6369114 -0.24940087 -0.786481 -1.038868 7.3165836 1.764953 -0.059627652 0.5663333 5.383384 2.9740984 6.6425815 1.1940308 5.813109 -2.774084 0.4697616 -8.928001 3.3541124 -0.32236606 4.2737937 4.8528924	(3R,16R)-3,16-dihydroxymargaric acid is an (omega-1)-hydroxy fatty acid that is (16R)-16-hydroxymargaric acid ((16R)-16-hydroxyheptadecanoic acid) in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (16R)-16-hydroxymargaric acid.
104838	-1.0495898 3.9397292 -4.5201025 -0.15940833 -2.7906144 -6.1172066 -5.0986643 0.020541374 -1.1207802 4.2145066 1.8045881 -6.5509934 0.20530547 3.5536773 -0.50483537 -0.8050956 2.8181062 -0.569497 -8.103093 5.1842704 -3.195596 -3.0655508 -5.509621 -6.3752756 -2.666819 1.0908604 1.307671 6.9134727 -4.608593 -5.2326026 -0.62327313 -2.4759004 0.50675315 6.7851844 5.0531797 2.9751997 -2.6404843 1.5096688 -1.1529894 3.4408116 -2.148297 1.9112666 1.203438 2.3485734 -4.4682784 -1.9640832 3.4597764 -2.2236238 -2.94033 1.2470392 6.176903 -0.8320219 2.1517887 2.999018 2.194667 -1.0185949 -0.27593532 -0.017710544 -0.78771746 -2.6992495 0.3938874 -6.0162516 -0.29235056 6.953573 -3.2343056 1.0952027 2.3810198 3.9500284 -2.9859483 1.9801291 2.2341905 3.7789602 -5.0393586 -2.0328653 -1.4123291 -2.2462075 -5.326965 3.0183692 3.8609693 6.051513 -3.4120955 -2.3980284 -0.41109836 6.2226815 0.4017461 -3.0877807 1.1516026 2.115379 8.013005 -4.3779306 -3.1698642 0.42549568 -0.17921278 3.4863334 -3.9702425 1.659534 0.48427433 -2.1418233 -1.9448447 1.6520824 1.8716545 -1.0606157 -5.139063 -0.093348965 3.2334497 -1.6313003 -0.20149966 0.35244524 -3.4230905 4.885793 -0.82170606 -1.4507657 -5.330643 -1.6176947 3.0174274 -3.0373244 0.45133984 1.9163485 4.162357 4.871229 0.22262134 -0.7233615 -3.3186076 -0.8659637 3.083993 -3.8341255 9.072402 5.0682006 -1.5830333 2.9888062 6.3729873 0.82774574 -5.4065666 4.4533463 6.673181 -1.9207599 1.3269894 2.1379828 6.48229 4.517038 -1.1657978 -1.5208908 -0.17084655 3.630594 7.6717615 -3.8745666 -3.8599617 6.999125 -3.4954967 -0.2837387 2.2538462 -1.5015662 -6.0108905 1.244691 0.535299 -1.360889 3.931078 3.6577766 3.8397563 -3.6643221 -7.4323525 0.835801 -5.340629 -1.9531817 1.22594 -5.5138226 9.902557 4.411816 -3.4710467 -1.3760937 -1.7104079 0.97993296 5.234879 0.4071605 -0.6510037 -1.0446141 6.27695 6.4489646 -2.9837482 -0.37310606 2.2485816 -0.7464076 -3.6948807 -2.8851354 2.9348068 -0.73663265 -2.8558805 0.7886333 1.8920813 2.400105 6.2964077 2.8321185 2.2461095 -1.8724545 -3.276641 3.3006682 1.6215801 0.50834864 2.9598022 -0.3333969 -1.5058957 -5.5790625 0.46127754 4.124122 0.89147115 0.9422853 3.4191334 -4.365052 3.7493103 0.5038884 2.3787327 1.2816355 2.6580043 1.5647377 2.8940067 3.341127 -2.3771398 -0.36090642 1.6357988 -1.5389143 0.59674793 -2.178212 -2.0756752 1.4221946 -10.055642 -0.7548535 -0.29079717 -2.164314 -3.9640844 0.9164051 2.5617523 3.46626 -0.8909913 -1.7924242 1.0007573 1.1491671 2.1458333 -0.37899765 -0.42658406 -1.7735021 -0.74515635 -4.2680607 -1.1812292 -0.8556345 0.8746218 -2.783847 3.1517015 -0.59521276 -1.8732702 0.2626765 6.4520874 3.0591702 -0.5679255 1.2768825 -1.4410132 1.2987854 4.9257135 -5.4045815 -0.08753702 -1.1271516 0.68784577 -3.9126554 -5.7973795 -2.5871704 -2.9538798 -0.2227566 4.1076207 2.1601813 4.238765 0.8551543 -0.67443067 -1.0806671 1.5028145 6.2850156 4.7979703 -0.34836844 0.94509804 -0.8887229 -2.6691804 -4.1435976 -5.0385113 -1.2512586 -1.8976923 2.013644 4.461069 -1.8289534 -1.388025 2.128073 3.0280278 1.6308582 3.9148445 -1.7490425 5.7029595 -2.309216 1.0673378 -6.549072 1.5074295 1.1631744 1.9053639 3.3640678	Imipenem is a broad-spectrum, intravenous beta-lactam antibiotic of the carbapenem subgroup. It has a role as an antibacterial drug. It is a beta-lactam antibiotic allergen and a member of carbapenems.
14034679	-1.298378 4.1962895 -5.2563396 -5.5897284 -3.12088 -6.158336 -5.380523 2.617912 0.5699799 3.9332912 10.007801 -9.369852 2.4101994 14.350333 7.960016 -2.6706297 7.6094503 -0.9081294 -17.546108 0.82250667 0.43581665 -9.052098 -1.179547 -7.6818795 -0.6100403 -3.0323396 1.7472267 15.97133 -2.4903708 -4.182834 0.7196936 -1.0148255 4.9526286 3.8562284 5.4821973 5.5614295 0.94496024 3.9759696 1.1136774 -5.2101173 2.0606036 2.3300776 -0.20138827 -11.515087 -0.42303285 -2.7357152 7.6227827 -3.9934087 3.0811603 9.530483 8.540298 -3.5212538 6.8333206 8.434076 2.0578969 1.6829557 -7.529455 -5.408803 -4.1114936 -4.946603 0.24379268 -2.872369 -2.1182194 6.0416517 -5.420823 0.340295 3.7030768 1.7588661 1.026272 5.221491 5.6812797 0.07389871 -5.757823 0.503595 -2.0313075 -3.2720397 -10.364891 11.276728 10.896026 4.677704 -2.6627808 -3.6518745 -1.3366563 1.1939211 1.5716355 -1.626292 -0.015408665 -5.9684315 10.31662 -3.4458966 -2.660057 -3.2590215 2.9128695 0.9405676 1.506205 3.1025622 5.4015546 1.7513555 -2.5168583 -1.7835572 2.4554417 -10.0837755 -11.455865 -3.2788513 4.243236 3.2158844 -0.90401256 -4.088047 3.833335 -0.10351008 -4.6681976 -1.2856568 -6.6579247 -2.857393 6.2277145 -6.3685627 0.15929157 0.85388935 4.4524083 11.225769 6.8171377 1.3996406 -0.09438297 -0.76785564 7.743887 -13.055524 9.502765 6.693204 -5.5759225 6.8271317 5.0226355 1.6080754 -13.680889 4.205102 14.191624 5.2856917 -1.0852163 0.13271803 11.801924 13.514796 -7.153958 -3.141654 -4.958247 6.7773695 11.743914 -15.790059 -2.9669127 1.9659907 -12.969339 2.239541 4.504163 -2.7184207 -21.102453 6.6391764 0.2085674 0.26305872 9.2467 6.532448 4.646724 -10.235151 -9.120184 2.2515914 -3.037992 -7.029703 7.444641 -3.7494485 10.954439 10.055798 -5.7235117 -4.133608 1.6363163 7.477724 6.4226265 -1.3148658 -2.6116052 -3.0050886 8.671683 6.3607383 -4.136768 2.3182783 2.9350693 -0.9475039 -11.050848 -4.7035637 5.481747 -1.8108232 -7.689014 3.7736728 0.05614327 0.8301182 2.5601268 5.0027394 2.5449994 -0.3776848 -4.686898 -0.5447207 5.3297997 -3.6306334 0.07452275 2.4183517 2.4032748 -8.010878 2.8654275 5.782025 -0.40462518 -0.8204731 -0.5662419 -6.575504 4.976075 1.3352146 -4.1686106 8.153955 0.25441164 -4.319152 4.2006254 1.979128 2.4181423 4.3049364 2.0362973 -3.289785 2.9085894 -3.585486 -7.6280556 2.0190766 -9.691244 -0.2581443 4.1421394 -2.1188993 2.5539691 -3.2191818 6.096029 9.199013 1.4332013 -4.9615846 -1.825239 -0.2020244 -1.2582724 -2.0511227 -3.144245 -7.5603504 -0.011853553 -4.600762 -4.90739 -2.8218713 1.0069718 -0.34686723 3.2587914 0.14687872 -3.626017 2.966293 0.9161564 7.3513007 3.7127817 1.5794917 -2.1598725 -2.615643 3.9203203 -8.392802 0.18915822 -6.0818534 -1.9801912 -9.915203 -6.69182 2.426051 -7.2396836 4.5754037 2.5659 3.8391955 1.8920794 3.9716947 1.9235697 -3.9581327 1.4347414 11.574755 9.3635435 -0.058519438 3.8850365 5.9757447 4.723869 -0.6482786 -16.114904 -1.6226506 -9.235084 6.18456 8.149729 -7.1233025 1.6612539 0.36308128 12.468064 4.5074964 3.274732 1.6707201 11.370122 -0.84803104 1.2162158 -9.132564 3.3537822 0.12187224 2.8292968 6.586777	Arugosin A (lactol form) is a dibenzooxepine that is dibenzo[b,e]oxepin-11(6H)-one which is substituted by hydroxy groups at positions 1, 6, and 10, a 3,3-dimethylallyl group at position 2, a 3,3-dimethylallyloxy group at position 7, and a methyl group at position 8. It is a lactol, a cyclic ketone, a dibenzooxepine, an arugosin A and a polyphenol. It is a tautomer of an arugosin A (hydroxy-aldehyde form).
121596247	5.313826 7.644835 -0.22381169 -4.23628 0.320018 -9.273504 -5.0084014 3.9484777 -3.5447328 5.8482623 5.520674 -6.321222 -1.2403142 3.984458 -0.02562286 -3.1070971 3.1873891 3.4231734 -11.412972 3.6929314 -6.3047233 -7.1208787 -5.3113246 -9.2905445 -5.8900795 9.025296 2.851648 12.41911 -2.9427228 -6.0780516 -1.1270089 -6.531036 -0.8364035 7.952683 11.730813 2.9721942 -2.6697154 10.858327 -2.9836042 3.2881203 -2.5917578 -5.3493967 3.7972193 0.31376696 -9.794175 -2.521462 -1.7500074 1.8880801 -0.6083007 5.181765 6.155491 0.5336673 8.013677 4.317948 4.805971 -3.3914356 0.83139706 0.074742675 -0.511913 -3.6072335 3.0188344 -9.26352 -0.5882646 11.980622 2.6853573 -4.3299155 1.9056597 1.311106 4.9242406 -8.118404 1.4804225 2.1364818 -5.3965435 3.349727 0.66224635 0.55798984 -5.714964 7.2449045 0.5411671 1.8032147 -6.5085354 -3.8534334 2.0330098 7.650153 2.0257652 -2.9132857 1.8780712 0.6406439 8.831352 -5.6285253 2.3541796 5.0312805 5.0797486 -2.2178075 -3.223849 0.8430191 -0.43568364 -1.5156476 2.013216 0.53383887 4.50943 0.5740886 -6.553593 -3.2511861 -2.0459132 6.7934685 -1.614471 -0.92084366 2.4316757 9.262829 -6.4385176 1.2941022 -6.47223 -1.837946 3.8465815 -1.3598789 -3.3190699 2.8910723 7.4015884 7.762768 10.948262 2.4622228 -4.702304 0.11224349 6.2110124 -16.848705 9.586465 9.54738 -4.8092103 6.6200385 7.9861674 -4.3434606 -5.427579 3.9921727 9.22796 -2.5746918 4.4518833 4.2200313 11.048284 2.7426634 -2.2280996 -0.20972541 3.2666376 7.6962004 8.889322 -8.956162 -3.9291422 9.845143 -7.27957 1.279108 1.9071877 0.060991183 -8.282238 1.0962317 -2.6272924 2.1920137 5.238596 10.270156 12.708775 -2.488281 -13.491541 3.0408604 -3.4174993 -7.132686 3.2802792 -1.2174793 7.808192 8.855655 -6.658291 5.0855513 0.5344805 8.0859375 -1.4478585 1.4192705 -1.9404707 -0.072118476 11.017609 6.712073 -5.809476 -6.096218 1.6748013 2.44299 -8.112219 0.18042499 6.5460367 3.1381447 -3.8177073 -2.8130631 6.256766 7.977811 6.0161505 10.332262 -1.4789318 -1.5561525 -0.85411215 5.990381 4.6781797 5.2804728 6.010781 1.7619474 -2.5188816 0.049036577 3.1480703 4.636695 5.0948753 -4.7627068 0.682068 -4.2332788 1.0363952 -0.83535606 -0.9782989 -1.0139229 1.7587003 -11.041753 1.1259363 -0.1683504 -3.125049 -5.494237 4.3280096 -4.3030596 -0.08603861 2.1772933 -3.1082275 5.318933 -13.540833 -0.97583836 -8.183107 0.6054843 -4.880483 6.1389885 3.401541 -0.24323055 -0.44188637 -2.7657056 2.5023572 -0.051997773 11.744779 -0.69469976 -6.699575 -4.8723226 -0.22271018 -3.591132 -1.3006833 -2.725693 3.4133523 1.9979199 0.8096022 -2.022953 -4.4112053 1.7369612 9.428089 2.357326 -2.7613685 3.3940103 4.272884 -0.49106327 8.844727 -5.564351 -9.634191 -4.171375 1.7197127 -5.0173264 -0.7934133 -2.82019 2.8035638 0.30384922 3.8174984 -5.9919386 8.203438 -2.9827504 -6.4307036 -0.67380583 3.1451614 1.9647484 4.6564083 9.432902 0.035291925 -2.911236 1.9855194 -4.7563086 -6.0187016 0.35646698 -2.4494104 -0.52932024 6.663068 0.43413255 -4.5058446 -3.0736437 8.3869295 3.0728886 6.272675 1.4136364 9.794913 -1.769487 2.0108078 -8.152188 3.6892183 -0.8788289 5.213018 4.8986735	Prostaglandin G1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a prostaglandin G1.
5280507	-2.0340621 2.4008913 0.76933765 -1.8738891 -0.82354176 -5.1725035 -4.905274 -1.5681115 -1.3451517 2.3486536 8.58068 -6.355438 1.7176217 8.486494 5.167711 0.06289846 3.616421 0.86923254 -8.457785 5.1506233 -0.4205979 -2.100035 1.6542709 -4.5782914 -1.9731568 0.1024189 0.3858664 8.387267 -1.6279116 -1.6872617 2.0602708 -1.8573769 1.9305277 3.1811652 3.2212465 3.1106133 0.37242725 2.2949646 1.1454308 -1.3560665 0.12786199 0.81723535 -1.8254309 -4.844182 2.711757 -3.4450364 3.908527 -3.3609145 2.2214189 2.9305303 3.8761203 -1.2068694 2.0920212 2.0124755 -0.21864828 0.7502898 -3.5911975 -0.37186608 -1.3494357 -2.4919243 -2.844415 -1.8398677 -2.6365857 4.1580033 1.214534 -2.7949066 0.8371565 -0.32877952 0.9629671 -0.045976058 2.2479713 -0.98863256 -1.0730155 1.3085065 -1.8315356 -1.8637676 -5.85852 8.1680765 4.8571577 4.979653 -0.110525206 -2.53243 -0.8162494 0.71488905 1.217486 -0.73689276 -3.2247918 -3.2496023 7.9841003 -2.6939182 -1.4347246 -2.7118328 2.5330799 -0.75500673 2.1985 0.77154946 1.6121217 0.81064904 -1.5921193 0.12706557 1.5731504 -4.5226536 -4.337198 -1.6251475 0.15789378 3.0518086 0.14515789 -4.47291 2.654232 0.9935313 -2.2163417 -0.8857938 -3.8299284 -2.2884042 4.154544 -1.2196089 -0.63876426 1.4229575 1.056742 3.5541618 4.8693395 -0.06439582 -0.70070523 0.04906881 5.551595 -7.356341 4.6206174 3.752953 -4.3658514 2.5040677 1.2493651 -0.3261715 -5.816848 0.5465872 5.748842 3.1108618 -0.06969917 -1.8651888 4.0072465 5.1822615 -3.6635249 0.22388555 -1.0701523 1.3578141 6.023392 -7.0560613 -2.517572 1.4428232 -3.6031 1.6947727 3.692222 -1.3423351 -9.152066 2.5577505 -1.0291227 3.4494298 2.95543 1.1698579 3.8812685 -4.3691125 -4.766147 1.0631902 -0.59591925 -1.6558151 7.0350747 -1.4616936 5.4709935 5.291257 -2.1450913 -1.1237786 1.4921366 3.0303075 2.6732974 -0.8599792 1.0334828 -0.17687587 3.6718192 2.3620954 -3.5759223 0.55036914 1.5643177 -0.77712023 -4.849947 -2.6899798 2.9279296 -2.369944 -3.6102254 1.2185823 0.1494512 1.5345632 1.3113935 0.17321163 1.9068339 -0.17968619 -1.148872 1.9300473 3.3122983 -2.6497092 1.8058918 0.2946652 3.0668035 -1.4029051 2.5556521 1.9659778 0.8363185 -1.2290871 -1.4195571 -1.7256017 2.8473928 1.2455237 -1.7316065 3.1412165 1.2306732 -2.7012439 2.5622592 -0.58419657 0.19949424 2.2850742 1.2212801 -1.6777828 2.6860683 -2.4903686 -4.057832 1.1502757 -4.2217393 -0.79822147 2.6335008 -0.87867373 -0.069448486 -1.7027717 3.0655913 5.8031745 0.25851855 -2.2806933 -1.482135 -0.09250652 -1.3155779 -0.17254111 -2.3712897 -2.0867307 -0.7404021 -2.4276607 -0.6244848 -1.1758883 1.4269179 1.2225968 0.088109545 -0.17352304 -1.3180386 2.413381 -0.011113629 3.308629 3.0913293 0.17038399 -1.0215924 -2.2377968 1.2578119 -3.3827481 -0.7796389 -2.8681092 -0.90696216 -4.883363 -3.4083493 1.2848926 -2.8804197 0.86442256 0.42462033 0.81677246 0.8018669 1.6322119 0.60820675 -3.0114737 0.35444206 4.638249 4.352212 0.41404876 2.6540158 3.69871 3.08897 -1.0623572 -6.6796923 -1.458184 -5.47448 3.7157052 5.212354 -1.9561276 3.2832909 -0.36374527 3.9450874 1.4818208 0.09776545 1.0657372 4.8811383 -1.4464742 2.338043 -2.5806541 -0.22178096 -0.7194859 2.3766901 4.027823	Sinapyl alcohol is a primary alcohol, being cinnamyl alcohol hydroxylated at C-4 and methoxylated at C-3 and -5. It has a role as a plant metabolite. It is a primary alcohol, a member of phenols and a dimethoxybenzene. It derives from a cinnamyl alcohol.
12896	-0.38541433 6.338347 -4.3620005 -1.9424411 2.58707 -8.33934 -9.030076 2.5256517 -5.7784014 6.1803327 7.210122 -9.262842 2.192068 4.746138 3.3533804 -0.62195283 0.6496876 -0.75252867 -10.313428 4.078689 -5.4763966 -2.2795222 0.25700706 -5.570724 -0.54656136 -1.84718 -1.8463533 5.242919 -3.527286 -6.330413 -3.2596998 -0.047942184 2.3919995 1.9624157 -1.8557215 4.636113 -0.01270657 2.9623075 1.4549438 1.5359557 -3.298438 1.9424368 -0.1569402 -0.19996053 -1.8652443 -1.6125153 8.215253 -5.151539 -4.647953 1.3489096 7.1267586 0.6436167 2.543497 2.7028522 0.32702103 -2.286612 -4.268806 -4.18617 -5.59616 0.55199385 2.9193313 -0.5397968 -0.06819071 -1.4199796 -0.89258736 3.5812006 1.6482372 2.5218534 -2.3927987 2.8925714 1.6699227 -1.5829362 -1.6303946 2.5814137 -2.2189364 -3.7002707 -3.6679196 3.1171374 9.565474 5.8490243 1.8343596 -7.82033 -1.9442614 1.4467247 -1.8185643 -2.9336326 0.9323303 0.60274655 5.6054106 -0.090030685 -0.14424622 -4.918221 -2.3410192 1.5800298 0.6940898 1.2883569 3.5857744 -4.7167854 -5.735482 0.43095315 -4.1471233 -0.059596658 -4.740507 -1.9163886 3.9694428 -0.53361475 2.0905561 -5.3588085 3.743359 1.4201623 -8.097772 -1.2386574 -4.3545084 -1.6232171 5.809437 -2.6348746 2.5335023 -0.14885245 -0.25370565 4.748801 2.090165 -3.3300538 -5.3969045 -5.5615253 8.483867 -2.107991 3.5629492 7.724899 0.98877716 2.6479678 2.3162236 -1.2969329 -4.673224 2.4735808 0.39367068 0.27783614 -2.2681026 -8.927757 1.6289896 2.559263 0.08657563 -0.8831061 0.7677261 2.36842 11.582394 -3.2889786 -1.7594675 5.240989 -6.093996 0.34320712 8.982639 -6.00774 -6.722291 -1.7707688 -0.45445377 0.6222284 3.4078357 0.6639483 0.16349362 -3.4271255 -1.0053935 -1.5810415 -4.9362984 -0.27086455 6.6755495 -2.6481953 9.878206 4.2613673 -4.2628336 -6.2692604 2.0270085 -0.7645411 6.6233 -2.2309215 5.5632086 -1.8139937 8.840395 -0.26382214 -5.994161 -0.019203154 6.1188164 0.039069653 -4.7652707 -4.380099 2.7486765 3.2433062 -7.374024 1.8136867 -0.14789966 -1.3314475 9.044013 -0.78554726 -0.21497464 -2.3578348 -9.567781 -0.854675 2.7963445 -0.12491578 -0.80782115 -3.1158729 -2.7376983 -12.027489 2.138838 2.371019 3.4229827 1.2869409 1.8705461 -2.9412444 8.795973 3.6807 -4.664607 9.508894 2.2040238 4.314347 3.5866337 1.6280718 -1.3166809 3.7853267 -1.26566 -4.68562 1.0709428 -10.95187 -5.483244 -3.406157 -5.6857686 1.1444991 10.430273 -5.710236 2.40034 -4.6938725 1.8915701 9.959125 1.5205543 -0.30435348 -2.439805 2.4425476 -5.0973926 0.67061096 3.0481772 -0.9961125 2.805006 -6.99141 -2.0002778 2.0992396 -1.3874426 -3.5132108 6.46563 -1.0678761 -2.6024253 5.824127 -0.5718676 6.8579116 5.6918983 -1.4857038 -6.4433165 0.29323494 2.880222 -5.5428762 0.8909439 -6.617135 1.5162239 -3.1354215 -3.5946445 3.5845811 -6.2845654 -2.0328534 -2.7452629 3.8209038 0.58651453 5.582676 0.68075883 0.5171855 2.181041 8.520776 10.008486 -6.176007 6.099093 5.2008214 3.5434437 1.0851617 -6.942414 -9.498433 -3.3946023 5.366137 4.9193745 -4.1181545 6.189126 -1.0542531 1.4594779 -0.3551575 2.672473 1.3949767 5.6151237 -3.086165 4.580702 -1.6280289 1.5421666 1.9611437 1.8809241 2.791686	4-(4-nitrophenylazo)aniline is azobenzene substituted at the phenyl 4-positions by an amino and a nitro group. It has a role as a dye and an allergen. It is a member of azobenzenes and a primary arylamine. It derives from an azobenzene.
25201421	-1.771596 8.620974 2.1266158 -5.2067385 2.1556501 -12.497402 -5.109196 5.256644 5.48425 5.2496557 3.9170911 -10.867232 -4.8293476 9.809006 4.0833364 -2.6131692 2.339033 -3.9208229 -19.841585 7.1123114 -8.668724 -7.955644 -11.539115 -6.4438567 -7.695311 2.3146634 0.50258356 6.9510813 -0.27884752 -7.3302703 3.5792542 -0.25096834 1.9342244 5.3518076 12.621921 2.1987362 -0.91518116 7.341876 2.435374 -1.67299 -6.288376 -0.7812648 -3.1095586 -1.3119644 -6.445325 -0.31403202 2.2809947 3.896703 0.077152625 12.204006 6.392053 -1.6052659 6.5748186 3.651806 7.843195 -2.7039168 -0.06210816 1.1893727 -3.7362583 -4.543018 0.57530713 -6.051816 4.726557 4.3937387 -4.5677767 -0.29664135 2.688546 2.8560798 -1.6155013 -0.9306644 -0.6975225 2.2038505 -7.60734 1.4456677 -2.4405534 -0.35567558 -8.2057085 8.94606 2.127788 3.9989128 -4.8276854 -4.2450395 0.3398858 5.496627 2.0024552 0.08271856 8.373924 1.4434091 8.769104 -5.8767886 -2.097255 -3.7910933 1.6616094 -1.0007085 0.08362737 -0.23593837 2.9315352 2.3607054 -2.0208945 -0.02647316 2.4105263 0.9318559 -9.174758 -0.48272705 5.4547424 0.42660797 1.4876245 3.17356 0.9370252 6.689621 -6.568708 0.29065108 -2.1732955 -4.21657 10.136617 -6.3648405 -1.3983444 4.474922 8.915431 9.530056 9.480287 0.06351836 -12.901103 -0.33432394 6.8276634 -11.097988 15.278005 7.3241463 -5.1682763 7.306327 4.61095 1.6692134 -10.185555 10.34241 16.416126 2.2905793 1.5102073 -3.0281427 14.411881 9.721541 -3.5866761 -1.8399884 4.626709 7.622589 13.417013 -8.815549 -6.155512 12.222051 -13.407527 1.9556437 8.689292 -0.05532822 -13.2255945 3.5925598 -1.5668144 0.16958626 12.359682 8.182231 12.458733 -5.6983433 -8.051787 -0.94635546 -9.879878 -4.8423553 4.260347 -5.7254133 19.294487 5.2076125 -4.1101007 -0.5373586 2.475904 2.0135965 7.7397075 -4.9688034 0.929697 -1.5043538 6.7908926 4.436673 -2.9497316 -1.6096132 -1.7459617 -0.8365384 -2.6212862 -1.034858 7.144628 -2.3061523 1.3077759 -2.1431751 0.17592506 -1.5186329 10.3098345 2.8721592 -2.2457826 -0.4142763 -1.9898943 3.0506258 -2.5161145 -1.2972503 1.5654612 -0.42626277 3.6135437 -3.363724 5.0858912 9.39814 1.5413178 0.80467707 0.28723118 -3.9276588 5.140994 5.514928 2.0682352 2.9961426 -1.2076844 3.3247192 -1.389602 8.373355 0.52652186 4.8630037 2.1190813 -4.018351 -0.37777773 -9.873736 -4.648096 3.4019704 -7.5521145 -4.8748093 -2.0992117 -2.0631537 3.632017 -1.2314403 -2.0906956 3.5742304 -0.040578246 -1.3330276 -0.23613597 1.1349013 7.8204913 0.824803 -2.9315946 -2.887982 -0.95957446 -5.388798 -3.3367505 -1.7251496 6.875104 2.5817056 1.5606965 -4.190349 -2.8921504 -1.2929798 6.4910064 4.5360518 3.2117348 1.5865673 0.9295422 3.3500814 1.572046 -12.38334 -4.671238 -1.4856148 -4.8337536 -4.7494035 -0.8852254 4.134341 -0.3654902 -0.7535974 3.6864576 3.7166204 4.8077626 0.46352407 0.68584746 1.8473217 2.7459576 1.7297745 15.390739 4.057187 3.0243657 -3.0287268 2.2491777 2.30352 -1.0037389 -3.1437716 -0.32540387 0.5878837 7.938757 -6.51803 -3.7556212 -4.268267 6.909039 -0.9715905 5.2739697 -0.2956902 10.754035 -4.05654 1.8099357 -10.296716 -0.32488525 0.9307944 2.5892403 2.8494785	7-(alpha-D-glucosyl)dihydrozeatin is an N-glycosyldihydrozeatin in which the glycosyl fragment is an alpha-D-glucopyranosyl residue located at position 7. It has a role as an Arabidopsis thaliana metabolite.
53262331	0.68884265 10.623529 6.459053 -2.1740868 -0.41503817 -22.057493 1.3397151 2.556805 11.042278 4.474367 2.980221 -6.4088774 -9.230879 7.214434 3.1451046 -4.6863394 3.0789037 -6.3903213 -23.89541 11.372907 -9.68626 -15.162025 -12.138828 -6.4509726 -11.471856 3.2124395 1.7665112 6.5133095 -0.18991967 -6.80391 0.031431586 -3.7025685 2.4341161 8.543741 18.010777 1.1333957 -3.6649003 10.992913 0.900907 1.8858678 -12.566798 1.9014773 -2.9822636 -0.8412794 -4.637292 2.292995 1.1838027 5.340138 -2.645103 16.489208 11.406403 -3.0282073 9.95772 2.0230875 15.759058 -0.97170204 -2.41771 6.297865 -6.149017 -2.8464615 3.6341825 -7.930377 1.5291898 6.038267 -4.3679576 0.9484681 4.979276 2.7800353 1.3598489 -7.931693 1.3675308 6.6647735 -10.083771 3.6854646 -1.6366177 -5.2583423 -16.572912 10.125677 -1.8859543 3.0524867 -7.7789245 -9.303802 -5.5176263 0.7296337 3.8257382 -2.352994 10.104661 6.3379784 7.8160925 -2.3994126 -1.6679882 -1.0554802 -0.21081153 1.0308595 -3.7054803 -2.821473 10.249247 2.0481713 0.63200074 -2.4526637 10.761169 1.0501028 -13.122038 -2.216714 4.195515 1.8293833 -0.022111699 0.3631847 3.1208801 5.04822 -7.828148 2.6299286 3.0810342 -1.3438579 16.05528 -6.6553802 -4.21396 1.5277203 11.057171 6.8706307 12.867958 1.646815 -15.871171 -3.1381834 5.2523603 -19.665174 16.58475 11.100413 -10.184854 7.9095283 1.8099236 3.142776 -11.7840185 14.363762 21.510246 5.195313 8.055025 -3.3459477 16.607977 11.288437 -7.096847 -0.06124498 3.1049569 5.949637 23.358128 -8.985746 -5.6939454 17.4846 -11.386159 3.0557353 10.295913 4.784622 -11.828651 0.507923 0.55795985 7.736926 18.223558 11.167785 18.410263 -3.914582 -17.40153 2.8353376 -8.60248 -3.3233638 5.990209 -6.041642 27.152685 6.6213894 -11.803061 1.2818025 8.175465 12.006751 7.8576803 -4.05299 -2.8816993 -0.7273319 14.5714445 11.557797 0.4320774 -4.179916 -8.230067 2.561157 -10.375587 -0.3824579 1.3718212 -3.8556354 3.722434 -7.078465 4.3561783 0.15536794 7.461927 9.206587 2.6226425 5.3657174 -3.0258691 6.6651626 3.181633 1.29116 -0.7213683 0.4108135 -3.6248143 -1.3163253 7.5415487 14.572104 6.054061 -0.023597427 -2.0072849 1.5533384 2.455537 10.071064 1.1763178 -3.8066268 -8.641577 -3.6349423 -5.273979 6.193028 -2.7425923 1.3175955 8.470669 -4.6603565 -3.609544 -2.4493756 -1.8695586 9.530132 -6.2759175 -10.796404 -8.391444 1.8517455 2.3661623 3.5611668 0.2050538 5.0963726 1.4737974 1.6415294 -1.2405568 -1.0645828 13.475112 -2.2316892 -11.677216 -4.9721694 -0.90503454 -2.0838497 -1.4356104 -4.022151 11.284005 1.9776151 -0.17333233 -4.493176 -1.4752818 -1.2605579 4.6141424 3.4115915 -5.083763 4.704032 5.983947 7.9016266 0.5914316 -15.772708 -5.3998904 3.1381135 -4.983343 -5.785107 4.4319263 -1.2147279 3.7234795 -4.1580396 5.956916 3.3696282 9.023178 -3.523617 0.48749346 2.9417515 3.7718399 -0.07203269 17.37692 15.296059 0.9529135 -10.059776 4.8554645 5.8573327 2.9331684 -5.6501355 -2.4934647 -1.0348 11.147873 -8.694789 -4.269683 -5.424777 10.594711 2.7551236 7.7940083 -3.6037085 16.305628 -4.1484528 4.665547 -12.755742 -4.733264 -1.9820144 9.639308 5.028573	2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate(3-) is an organophosphate oxoanion obtained by removal of a total of three protons from the carboxy and phosphate groups of 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid.
70789019	0.59798205 10.340863 -0.13900682 -8.5170555 -0.08938688 -13.924652 -5.5420036 5.8717465 -3.4434297 2.8705142 10.463147 -11.279102 0.9238439 -0.8822909 -0.08591477 -4.839243 -2.8144896 -1.7256662 -10.223605 6.0017667 -10.850592 -9.431841 -2.923889 -8.612228 -6.2287717 1.44907 3.198786 5.6212497 -4.298942 -7.779549 -2.1287353 -5.5131 1.933128 7.151674 2.6169634 8.455214 -2.1577148 7.0450783 1.370569 9.72501 -5.142828 -2.0328195 -2.3305368 -1.5836515 -6.7123075 1.4880255 5.7366705 -0.37987608 -5.7962236 5.1096435 10.191556 0.9128274 2.4381764 7.361795 4.6622543 -1.8146858 4.825765 0.6142625 -5.7229786 -1.5401984 1.9763422 -3.0375764 4.687237 1.0966314 -3.4373229 5.954589 8.3381 5.3730283 -0.52868426 1.2932172 2.5152593 1.5906965 -4.5278926 1.1769508 -4.819644 -4.0543575 -4.637236 2.3067238 8.82348 5.6590385 -5.592248 -9.355059 -5.154586 4.591451 5.779084 -7.075297 -1.5812871 4.606145 6.9068313 2.626028 -2.2290611 -1.9494152 -1.749927 4.752759 -2.324566 3.6352773 4.317698 -3.9739482 -6.4519815 2.296846 0.6545308 1.2978628 -5.933769 -4.523757 -2.1419048 -3.6764603 -2.686163 -3.771613 3.0977619 4.1022677 -10.289332 -5.2807775 -4.9876003 1.7293866 3.110594 -3.6053977 -2.6612196 3.7261076 2.663088 8.252588 5.760714 -1.0912728 -7.6762576 -6.9236155 8.196599 -6.591898 11.577107 11.319147 -3.161738 1.5585616 5.503837 -3.3390462 -8.728103 6.6523814 5.0398507 1.0045571 -1.2888645 -7.7290688 13.450088 1.3471771 1.8600392 -4.0469713 -0.45115244 7.841016 12.597444 -9.297414 -1.4008844 9.571312 -5.5361967 -0.8372556 4.9152317 -2.7951956 -8.678488 -0.40190417 1.9822441 -0.2368638 8.489895 3.3059824 4.292192 -2.870413 -9.278684 0.41984692 -6.4290433 -4.317279 4.43662 -7.072925 12.679036 6.687165 -8.948698 -4.9708924 0.1473267 5.5627213 6.0811367 -3.5319324 3.8447208 -4.258179 15.64127 10.01083 -9.886236 -6.7795963 5.8263345 -2.080596 -8.515047 1.4957621 4.1801295 4.4252605 -6.766608 4.3354087 3.5947223 3.9474196 9.878448 7.2894826 0.28531176 -5.910825 -9.652234 -0.50610155 5.5968556 1.7600172 -0.17774752 -2.2789855 -6.878854 -6.51764 4.4918365 6.611637 -0.8096496 -2.0724664 5.4687204 1.144199 6.954004 7.7240534 -0.9383946 5.1800013 -0.19679403 3.1661682 4.4683404 0.39553356 -5.732746 -0.33661014 1.7209768 -0.68631756 1.8803502 -1.5459713 -7.9756904 -0.3781945 -8.149077 -0.31989643 8.378832 -3.7690792 -3.0718148 -0.8721051 -0.35567886 8.5461855 -4.051144 -2.3095121 4.0433226 2.944908 -0.23725729 1.4928725 1.5660012 1.4465201 4.0588226 -2.5521533 -3.951097 0.208215 3.4477816 -4.6518683 4.851636 -0.028481407 -7.6031237 4.792127 5.4173894 7.117679 4.902418 1.0569698 -8.104582 -2.252913 8.9762945 -5.8571763 2.6723623 -7.0512547 3.92047 -7.4226356 -0.46836716 3.6408205 -2.1839404 0.6036939 2.2471871 5.542917 7.932235 -0.07601724 1.0967342 1.5142794 6.4662585 8.761674 13.605141 -3.525703 5.1849384 1.0419037 1.330798 -1.3924944 -9.3308735 -2.860045 -2.6548598 4.5768156 9.124171 -1.9799706 1.3077513 0.34311318 3.6664548 -2.965114 13.167297 0.7036981 6.138054 -7.491748 3.5242872 -5.7148514 -0.08131726 -0.29853767 5.249787 4.0138087	Dnp-Thr-Gln is a dipeptide consisting of L-threonine substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.
86289739	0.37382075 6.882407 -0.89721674 -4.262767 -0.757372 -12.382963 -5.177923 3.7890716 -0.22598304 3.2812247 5.1535945 -5.763087 0.5045342 7.0130177 3.5841956 -0.86968744 5.28109 0.8025231 -17.148516 8.032081 -6.3580017 -7.9968414 -2.4646118 -9.393288 -5.833538 0.34663406 0.75786954 13.151889 -3.199429 -6.943496 -0.7218912 -3.236012 1.0118679 6.349173 11.360342 4.9710393 -0.20125347 9.24234 -1.9535868 3.0023353 -4.1652503 1.5208737 0.22533418 -3.8141925 -5.1765065 -2.8873892 3.001039 0.64017415 -0.055481493 8.673714 8.4010105 -1.2239947 5.784432 2.6621878 4.371377 -4.154913 -3.0327168 0.20527813 -3.766121 -1.2833773 -0.97744703 -3.9188118 0.16694959 9.362348 -3.988172 2.6919932 0.91535103 2.6875808 3.4330237 -4.3222947 0.05303812 5.430312 -8.473236 3.1454282 -2.3459454 -1.6036505 -12.117416 9.79853 5.061295 10.438295 -6.248657 -3.0626757 0.4357256 6.16774 0.043997735 -4.713209 1.60952 -1.258114 10.663221 -4.629668 -2.0042095 -1.3905712 1.7186292 2.6201227 -1.6833985 -0.39920503 1.1923487 -1.3356587 -3.922146 -1.5762326 2.0382946 -2.5675645 -8.327534 -4.0470395 3.822173 3.3111098 -0.8977706 -6.6814814 0.0803504 6.190878 -3.8736317 -3.2062948 -5.71707 -1.8026114 9.120884 -5.8388367 0.94797707 6.138412 6.316552 8.986002 7.3510675 0.026606172 -6.3850727 -1.8623384 7.937544 -16.504482 12.518953 9.498668 -5.5374928 5.2463703 8.196802 -2.6205096 -12.923 8.668001 12.626685 2.3335881 0.4597271 -4.532386 9.585845 10.944894 -5.0210705 -0.18067697 -1.0111877 5.200282 14.817068 -11.4687 -5.008445 9.268115 -10.2293825 2.5445752 6.2970414 -0.15343061 -13.934375 3.1357994 -0.371091 1.7529445 9.023422 5.4118104 11.515695 -8.636048 -11.081862 2.160366 -4.9610147 -5.136017 4.0852437 -4.2685556 14.850271 10.023614 -7.7921953 -0.6995555 1.455746 6.745592 3.869906 0.9485084 0.3844016 -2.8464286 9.505588 6.1681156 -6.8944197 -5.32307 5.260134 -1.3556472 -8.055079 0.009635523 6.397413 -0.34757656 -6.851148 -0.15715268 0.8188006 2.841264 9.282749 5.517587 0.8873211 -1.7820437 -1.9182247 2.526355 6.5457773 1.2309574 1.7467616 1.563518 -1.3214171 -4.745611 5.0975385 6.728385 2.2443395 -0.31630558 2.6038496 -2.065425 5.0338326 4.3094726 -0.9330153 2.8673642 -1.3210624 -4.912737 3.7075238 2.4408767 -2.5301938 -1.0642483 2.3366382 -4.1857986 -0.50976217 -1.0496012 -6.546502 2.5230927 -11.8127365 -0.4418703 -4.3457694 0.86843956 1.7021878 2.0805397 3.3417668 6.3446245 0.5544546 -1.809638 -1.5808978 -0.2369751 6.6953454 -0.9620509 -5.7484546 -3.5108457 -1.8619938 -3.184408 -2.1693072 -0.28467232 2.5810943 -0.96340454 0.92293596 -1.1445009 -5.5100656 2.1298137 6.6203403 4.248972 -1.089513 0.9609854 -1.7873886 1.6981344 5.744424 -10.2270155 -0.5810949 -1.9812177 -2.6601849 -3.4425466 -5.2928324 -0.99735916 -2.7043622 -0.36251846 3.4678822 -0.49640778 5.3536153 -0.26677775 0.44963783 -3.196242 2.0166662 6.596515 10.270562 3.2422605 1.7207621 -0.76017916 1.1755562 -2.1556144 -7.0056767 -4.878694 -3.0993464 4.915276 4.193215 -4.3982143 0.35712117 -3.9629476 7.4918523 1.0968609 4.542067 -1.3706526 11.235337 -4.4547243 1.2864361 -9.229597 0.7190356 -1.1729145 3.1600616 5.795314	Icas#3 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,8R)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#3 and a (2E,8R)-8-hydroxynon-2-enoic acid.
439323	-1.6403966 5.730959 -5.114959 -0.13275246 1.5985423 -12.399445 -4.573212 -1.230833 0.052206755 7.0762787 -0.054996133 -9.703673 -3.8815107 -0.52360696 0.81989396 -1.9152553 3.4764783 -6.3641233 -16.857649 5.2219796 -1.5638853 -5.4353504 -3.5141554 -2.5830593 -3.3093114 2.1469803 -0.6968174 3.280696 -1.174286 -6.4237604 -0.554202 1.6219313 1.4218465 7.060764 8.856931 -2.8484855 -7.661125 3.7363484 3.470076 2.240715 -8.368607 3.2161784 -4.2196426 0.82822096 -6.0568843 -1.500206 -2.71122 2.0699542 -4.150998 10.177974 2.417947 -1.5278037 3.142762 -0.31397805 6.988296 0.9929069 -4.01504 2.4311721 -3.9331024 -3.6069503 4.8476763 -4.4240255 3.2617278 2.201451 -5.3636026 3.0850322 3.469925 5.834359 -4.66221 -1.944595 3.510919 4.7190638 -10.375895 0.28109682 -1.2641754 -4.4233313 -6.335637 3.0170841 0.9979062 6.542023 -5.0338316 -6.7878294 -9.179809 6.74973 2.1875474 -2.2024643 4.1481595 1.4467001 3.4425747 -0.39628518 -1.412636 -0.0034614205 -4.314444 2.8617506 -1.3691738 -2.7584434 2.644566 -2.3689682 0.20883334 -1.1403918 6.749956 0.4880006 -7.4917526 0.07683238 8.38577 -1.0846545 3.787474 0.9896906 -0.5844941 1.8267246 -5.175692 4.7764544 0.4763969 0.17407034 10.2973995 -6.880125 3.8542888 2.724663 3.2994022 4.889245 3.4584615 -1.9742202 -5.3107195 -1.0489902 -0.25955486 -6.5069003 8.279172 7.155768 -4.006531 4.2331047 3.8567963 0.85844356 -3.1132066 8.149774 7.3336773 -2.4980664 0.5676757 -1.8137646 8.63062 4.7858996 -2.3993173 -2.3591366 2.8972156 0.16378412 11.304772 -1.6959507 -5.7663703 9.606584 -9.804836 1.1379355 5.417442 1.8628454 -1.8394496 0.8452734 0.89939386 2.601227 10.805411 4.7358174 8.331213 -3.4071343 -9.151589 -1.1839678 -1.709194 -0.60857666 3.9336576 -3.0521555 15.784089 3.6902494 -3.865779 -3.535718 0.063829586 6.00884 4.9321756 0.4054718 1.0529858 -0.6735869 5.5599475 5.7626576 -3.1717136 -4.7270412 -3.7905023 -1.2614167 -5.3670607 -3.6485403 2.437203 -1.1695464 0.9848312 -6.4789486 4.890023 0.88720965 9.261981 4.710182 1.4429084 2.6924632 -5.4802775 5.5781484 3.5483723 1.8627325 2.6758351 -0.49499625 -1.8361712 -4.5403686 1.9617945 5.683981 2.5036728 -1.4176415 1.1855559 3.2455015 3.3720832 5.5347443 -0.3785929 3.5424657 -2.035804 -2.476722 0.4543997 5.042831 -0.8186495 2.063134 3.514301 -2.6916785 -0.75125766 -5.9299736 0.10545075 4.812962 -4.2442775 -2.0340219 -5.4208393 -5.1359596 -2.0930731 2.8023932 -1.1476351 0.9183442 -3.070003 2.9647112 -2.0734203 4.690756 6.002971 -1.9061389 -1.9435225 -3.8216224 0.03454897 -0.19331181 -1.6050318 2.0885699 0.36447647 -2.0034819 1.2838566 -2.5836308 2.3407342 0.9080548 3.40949 -1.1226052 -5.932168 8.512051 4.7721715 10.776818 0.7627859 -9.783247 -0.8844981 1.122499 -2.4199355 -4.0839505 0.04253476 -1.908295 2.4846761 -0.5106639 3.5520914 7.004252 3.8780937 0.7963278 -5.840637 0.8018153 1.7108043 1.4773743 3.9467897 4.5308065 0.8691888 -1.3517624 3.082064 2.4594555 0.6833447 -6.4935427 1.5381442 -3.3814077 4.6973524 -6.0062246 -0.4370903 -2.365611 1.9817072 -0.80397165 2.6234064 -6.582364 6.201514 0.15805124 1.0892571 -8.040197 2.402464 0.7300948 5.3944144 4.534959	Streptidine is an amino cyclitol that is scyllo-inositol in which the hydroxy groups at positions 1 and 3 are replaced by guanidino groups. It has a role as a metabolite. It is a member of guanidines and an amino cyclitol. It derives from a scyllo-inositol.
54676038	-1.9673578 4.323856 -2.674208 -2.5911887 -0.85677594 -7.105959 -6.838809 5.6081886 -1.1758999 1.6596031 7.9088106 -8.282504 -0.25346386 13.219705 6.2594175 -4.1855106 7.338956 0.8590588 -12.892429 3.1751535 -5.287671 -5.1068068 -0.11196489 -6.0845537 2.4436927 -2.1393893 -1.1171106 9.074641 -3.3661776 -3.5295854 -3.1876953 -1.9998722 5.6642685 2.3818173 1.0206201 5.5270147 2.4739227 2.503877 1.2673211 -0.8962409 -0.9996668 0.5010705 0.16882187 -8.515387 -0.4604772 -1.1856211 9.198963 -4.0438766 1.45518 5.427765 6.3213253 0.48485082 4.2551503 6.3125463 -3.5365953 0.5460022 -6.7581787 -7.83318 -5.6909947 -0.11824545 -2.3070633 -1.5327833 -1.6794385 1.992516 -1.4353243 2.2716846 0.0910783 3.934965 -0.95264494 4.353218 1.8516228 -2.4174347 -1.8816125 0.9647376 -2.344802 -4.6179414 -5.8623714 11.846491 7.732987 9.166177 1.4411457 -6.4350576 2.0931454 0.36079425 -2.1646216 -0.46080983 1.247915 -2.247425 9.2128315 -3.0470502 -0.88581073 -7.6511397 -0.24410243 -0.71721345 0.7653292 1.4906607 -0.62999845 0.76671815 -6.650781 -0.27541378 -3.0231016 -7.2972784 -8.839161 -3.4645662 5.143433 2.5206728 2.5254116 -3.7973273 3.3336227 -3.3180676 -5.108238 -2.4157393 -4.57687 -1.7451806 7.789367 -5.895811 1.9932578 -1.9239357 2.998654 10.321152 4.3309755 0.4971703 -7.9004483 -4.0624795 9.474889 -8.2002535 5.1553617 5.011381 -3.1135154 2.855626 6.2332406 1.6226702 -8.591891 3.0072155 11.842421 4.5842147 -2.9131515 -6.386137 1.6313196 9.075244 -3.4405425 -2.9880998 -0.9030811 8.89052 11.95184 -5.19418 -0.4238189 1.5727632 -8.6118145 -1.61474 11.339049 -4.452067 -17.05931 2.85611 -4.6183267 -0.06355531 5.419788 0.8642009 0.45708048 -9.965542 -2.11819 1.8558156 -2.9876997 -6.070242 10.03726 -3.585948 13.378533 5.7218666 -3.1138976 -5.4199038 -0.92066 1.8644056 8.04454 -2.1269414 1.6714805 -2.0723617 5.743953 -1.4658518 -6.019867 2.2925384 7.873644 -3.0389268 -8.967184 -3.253208 3.6630838 -0.8180508 -7.100496 4.609773 -0.2870821 -0.08174339 8.399599 -0.9854864 -0.7966867 -0.84062266 -6.870105 -1.507067 4.231564 -1.6279474 -3.5215602 -2.2707992 0.018794224 -11.491113 1.7620337 4.9760594 -0.95137656 0.21377672 1.293864 -3.1939392 7.505935 2.1110022 -3.0557091 8.316622 2.005895 0.6537128 4.358606 1.3562466 -1.4662621 4.942768 -2.5510879 -3.8528228 1.1138068 -10.168634 -6.682793 -3.6622257 -7.8960395 -0.77759933 10.436771 -4.7600417 2.9421732 -6.399381 4.490259 9.724657 4.3482 -0.79320127 -5.126925 -1.6065878 -1.9208453 0.25071985 0.47755092 -2.8041399 1.4363657 -8.606589 -7.727389 -0.86359453 1.534392 -1.7921054 5.125524 0.6771002 -4.950328 2.3767567 2.8826878 6.2704315 4.7569923 -0.9011398 -5.280505 -1.2161075 5.432933 -6.5924716 1.2399147 -9.630767 0.7346347 -5.7575116 -6.0259356 7.418392 -8.091653 0.10904312 -2.8683152 1.5319755 1.6543702 7.143982 6.0949726 -3.26786 2.038725 11.830215 12.320225 -2.3146377 4.929214 7.9111104 0.94032747 -1.9671423 -10.998727 -8.707528 -7.2260375 8.162196 5.097758 -4.144442 4.777749 -0.090922885 8.449544 0.9791047 1.913149 2.0671012 8.155851 -2.4767392 3.4735198 -3.6871376 2.622077 -0.86638933 1.4516972 3.3035893	Dicoumarol is a hydroxycoumarin that is methane in which two hydrogens have each been substituted by a 4-hydroxycoumarin-3-yl group. Related to warfarin, it has been used as an anticoagulant. It has a role as a vitamin K antagonist, an anticoagulant, an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor and a Hsp90 inhibitor.
7862	0.32455805 0.35895428 -0.59971374 0.14668629 -0.9711056 1.2022767 -0.13754956 -0.23257756 -1.0693381 0.20641579 1.4542825 -0.6963015 0.90001464 -0.1475183 0.206897 -0.62415564 0.20308208 -0.51793516 -1.6208557 0.94196916 -1.1385744 -0.3082825 -0.142649 -0.58046055 -1.0398107 0.35509706 -0.7660885 0.902799 0.2387119 -1.779981 -0.61253536 -0.7519883 0.31399676 1.795566 1.2788068 0.22746998 0.23812109 0.38555002 1.32453 0.0036657006 -0.7519055 -0.7180838 0.40914792 -0.78289723 -0.72966194 -0.14367199 0.7156651 -1.0727966 -0.3234656 0.11225951 0.87116724 -0.061973423 0.57670796 0.68681216 0.73329484 0.91542304 -0.3250982 -0.8801381 -0.80033773 -0.31535822 0.0010814518 -0.58603835 0.5283704 2.010666 -0.117129505 0.62490845 0.3833083 -0.048038453 0.08237327 0.20003593 -0.40943325 0.8213514 -0.9654386 -0.30637527 -0.30595064 0.2687922 0.054635283 0.7754932 0.36843115 0.7236242 -0.21537137 0.028699711 0.2020507 1.3427868 -0.074112006 -0.71410894 0.11791462 -0.24193686 1.80576 -0.22461145 0.20779291 -0.24939719 0.2669716 0.019882903 -0.05526103 0.9734279 0.4741868 -0.27352306 0.08071907 0.08174934 1.0519711 -0.22731805 -0.558383 -0.008394003 -0.14578888 0.21424466 0.8269192 0.324466 -0.6162422 1.3436368 -0.45228195 -0.003484264 -0.7228221 -0.770198 -0.54877883 0.66294175 0.1121869 0.34435475 0.21456441 0.5149267 0.0636861 -0.5884434 -0.3976233 0.21184677 -0.14057674 -0.6811095 0.5400136 0.7533965 0.6312743 0.6683912 1.2307991 -1.0852532 -1.5267888 1.2891847 0.57619834 0.09051877 0.7728674 0.0582462 1.3359561 0.07913844 0.112284064 0.8742219 -0.051930845 0.12115115 0.9494521 -1.3002919 -1.1577435 1.3409207 -0.41669476 0.21327145 -0.31108463 -0.17775814 -0.7331151 0.29403675 -0.065463744 0.25131613 0.825614 0.6860093 -0.28537664 -0.5591282 -0.44914925 -0.067040764 -0.89980745 0.29291648 0.23525381 -1.07106 2.0080352 1.2396585 -1.3202779 0.5848384 -0.20305863 0.7089867 0.12797639 0.2528903 0.31635937 -0.5049531 0.99024856 -0.03517811 -0.34568685 -0.8343868 0.10088347 0.45570242 -0.5436182 -0.25486985 0.37825838 0.703114 -1.5175995 0.7870406 0.09160026 0.103657 0.8817791 1.4358552 0.0394682 -0.19519804 0.70276237 -0.20531401 1.0750095 -0.35740095 0.6127186 0.05780924 0.485943 -0.64648205 0.88688374 0.6621327 0.0023590215 -0.20372121 -0.32520255 -0.47116286 -0.19449428 0.34051988 -0.85313857 0.80793273 1.2929622 -0.63867223 1.6802211 0.31317675 -0.94318986 0.5633793 0.22783855 1.1395999 1.0404257 -1.1166328 -0.25604826 0.16657828 -1.3802153 0.34277886 -0.23571835 -1.304136 0.36421794 0.22368571 1.0059661 0.8128302 0.4042283 -0.1909833 0.42230684 0.23360586 0.31574202 0.54652536 -0.19210869 0.32880872 0.14838251 -1.0290749 0.25228286 0.8735175 -1.1190257 -0.5043503 1.2593843 -0.27827093 -1.5365536 -0.5351412 0.2765148 0.15657207 1.2864985 0.30531627 0.27751482 -0.121358365 0.49742937 0.08940843 -0.115233004 -1.0139781 -0.12833643 0.68753135 -1.1227902 -0.30293986 0.1772711 -0.6827785 0.3773682 -0.65780735 1.2896453 0.15447137 -0.4995168 -0.64943534 0.28337508 0.6969501 1.04749 -1.2258222 0.1840735 0.9853791 0.4538201 -0.8102143 -0.682074 -0.6260945 -0.68950766 0.9982693 1.1096318 0.20328826 -0.42679697 0.044692874 -0.067460224 0.4370179 0.9125396 0.38811037 0.38064727 -0.93102175 1.1956944 -0.075066544 0.37095055 1.0197033 -0.07431811 0.10876441	Ethylmercuric chloride is a highly toxic organomercury compound which is used as a fungicide for treating seeds. It has a role as a fungicide. It is a chlorine molecular entity and an organomercury compound.
132282068	6.473557 22.495255 5.019338 -8.177933 7.7373314 -29.829329 -3.11795 16.66212 8.413774 14.965061 14.720037 -16.049461 -4.4690256 11.038169 6.549807 -7.697375 9.493793 -0.8526318 -43.003086 17.239733 -22.893385 -24.194717 -22.269838 -21.153645 -20.072294 10.441051 4.2654467 22.80079 -8.076944 -16.12223 1.0772465 -1.4390181 4.527449 19.730097 26.60082 9.182374 0.5873176 26.72833 -1.6948931 4.0964313 -17.416462 -0.6634343 -4.313588 -7.728318 -22.309286 -1.2468787 6.539423 2.207763 -1.9152119 17.90997 23.496689 -1.7254816 16.604486 11.333949 23.669558 -6.628945 1.8359818 2.0854053 -8.580587 -13.743577 4.4310703 -16.833254 11.548138 23.184856 -4.459173 -2.4680548 6.024309 2.9282494 6.4860396 0.2940043 0.17737186 8.888477 -25.401365 13.516579 -0.4100007 0.8562119 -23.01953 15.206009 5.671063 8.237619 -14.839142 -12.389749 -1.007878 11.602706 4.408743 -4.313116 15.755852 7.3272495 22.70829 -13.82678 -4.313995 0.60484207 9.723572 3.632429 -6.8143773 -2.382039 16.819418 -3.274251 8.502083 3.9876134 14.742625 9.894396 -16.4071 -2.864647 0.19257562 1.7131697 0.90937525 -0.5790915 8.336082 27.261114 -21.893742 -0.83814186 -12.027219 -2.8552055 19.238693 -6.698667 -4.104353 4.343068 17.808714 17.903234 22.767754 1.3197252 -31.512838 -2.046801 14.010946 -32.82094 35.025574 19.205242 -8.121058 24.577179 16.245443 -1.0016752 -23.617414 25.383457 34.983032 1.2962258 11.624871 1.4566554 34.401318 20.774582 -6.3719063 -4.702891 4.8326745 19.112268 36.04995 -28.489107 -12.049949 35.488167 -30.894012 5.6766214 20.591288 2.263804 -27.466867 5.431246 -10.942029 9.402939 27.722618 27.234812 33.952 -14.346677 -23.242544 1.5209929 -27.346361 -11.748912 11.387564 -10.71969 39.64575 18.165304 -20.371601 -0.05782923 11.158652 17.679007 13.292279 -7.2983265 -0.26102287 -7.0327964 32.830936 14.434514 -7.682473 -8.213715 -0.5423325 -1.831548 -11.775775 -0.9639441 18.487694 2.5612526 -1.9495089 -7.041993 4.9725323 1.1877633 18.87574 17.824604 3.2271178 -4.4964585 -4.675216 10.441543 2.8909051 -0.24513978 0.3293532 -0.06881184 -10.427855 -10.632473 16.002716 21.40856 5.6435122 -0.15348229 1.2858381 -3.736229 10.438004 15.384948 4.338579 3.1160762 -1.2071995 -1.8466172 -0.20150593 15.159331 -8.217065 7.973126 15.507082 -4.3560495 -5.188341 -7.6012483 -9.881985 12.051659 -23.731117 -12.438133 -10.902132 2.7928352 1.0768846 1.0718015 0.10788563 13.159259 -7.9858336 -6.0588417 -2.4599898 2.7724013 25.504482 -3.0391054 -8.612809 -7.12818 4.4744067 -1.7661684 -1.1824768 -5.6857467 15.828358 -0.43591547 3.0494862 -11.465222 -5.1024365 -0.7193397 17.612217 8.305955 3.2764122 3.3427584 -0.23619941 9.843387 7.0887375 -28.080357 -9.809372 -3.0400016 -6.4515634 -12.469422 -4.694962 -4.2980676 9.060439 -6.113134 10.660203 0.25920647 13.82629 -7.8674893 -2.7627735 5.1008763 13.916161 -2.832184 26.611479 13.477835 -5.691617 -17.94439 3.2652376 2.112204 0.066422224 -8.987381 -7.79157 -0.42257178 16.649843 -12.822338 -2.2231042 -8.203974 15.333321 -2.6690764 16.444729 -6.5080857 22.79677 -5.921799 4.708541 -24.610525 -0.29340643 6.6593113 10.029177 10.856859	Oscr#18-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#18. It derives from an oscr#18. It is a conjugate acid of an oscr#18-CoA(4-).
25201828	0.5240058 2.003393 2.1582026 -4.090886 -2.2415824 -5.4715014 -0.19458255 2.3957648 -2.135572 2.2624187 4.607241 -2.8271148 0.83727634 -4.4623604 -1.8236065 -2.8418493 -2.7662234 -0.008932009 -2.6668503 1.3092538 -5.3210464 -4.894997 -3.4921188 -4.9032135 -1.1671586 2.3451083 3.7222893 1.7175603 -1.6661785 -3.9498496 -1.7841375 -5.0727544 0.06646624 3.0177422 1.7015721 2.4955046 -0.048901454 2.5894256 1.4340752 6.7587447 -3.2743876 -2.3591506 -0.46288142 -0.10635181 -2.275613 1.2849271 0.8207295 0.2105666 -3.2922654 2.2336493 6.3450217 0.8383558 2.1243582 2.8114097 3.436772 -0.038942203 2.6273074 -0.5001168 -1.2531321 -0.09948421 0.9775435 -0.61906993 0.92855364 0.40424234 -2.389654 2.4196792 2.8812613 -0.31360668 1.7979186 0.08183284 2.1290812 3.354518 -4.362425 -1.1668818 -3.539958 -1.0963731 -3.656153 -1.691169 -0.19633454 3.3070774 -3.3606894 -4.4311366 -1.5966828 1.4677985 2.7174706 -2.8892457 -0.52669734 3.8845828 -0.21433446 2.2664316 -0.9745423 1.4622847 -1.146388 3.0864997 -3.120882 1.6310896 1.8595728 -1.417406 -2.5795348 -0.51282716 2.8849907 -0.5570656 -2.9069884 -2.4852834 -1.2448003 -2.2100112 -1.1983984 -2.437048 -0.5479202 2.8492775 -1.2194629 -2.67606 -2.6681817 1.4908707 3.0867672 -0.060148463 1.9620582 0.35670018 1.4984456 1.2103117 2.6333694 -2.3693461 -2.5184014 -1.7410159 0.097749054 -2.651546 4.814733 4.619048 0.05676248 0.76967555 4.032913 0.051862933 -4.0321426 2.855595 2.0052714 0.48120958 0.2544025 -1.2911953 6.4665294 -0.29851827 0.21907556 -1.7218115 0.638459 4.6969886 4.74512 -4.4891973 0.74899685 3.3420196 -0.28100002 0.79546577 -0.022205487 1.6296979 -3.1940713 -1.0560427 1.7135503 -0.035511285 4.790833 1.2906387 1.7596246 -0.26350346 -5.151788 1.2027781 -0.94508874 -3.549515 1.5133507 -5.9337606 4.2687736 2.1687784 -4.474366 1.4628817 -0.9020535 2.179837 1.3812964 -1.0106018 1.2237977 -1.5707802 4.044714 3.4506712 -0.7842808 -5.534145 4.4349513 0.15184881 -2.8947024 1.660126 0.46033615 -0.91377515 -3.043965 1.1017566 1.5033528 2.3229687 3.8812363 4.960413 1.1332837 -1.1061997 -4.7726045 1.4104992 1.6301559 1.4330404 1.1226434 -0.9133016 -5.0021663 -0.840742 1.0521977 3.6616623 -1.4341362 -1.3362334 2.6164718 1.0784142 2.133895 3.0593212 -0.32060814 -0.5361545 0.14669105 -0.20901513 2.8654563 0.5180978 -4.1813207 -1.469479 1.8422368 1.5404794 1.7976413 2.9701881 -2.8140533 1.6674948 -5.109655 -0.028261997 0.3129312 0.51413167 -3.6838238 2.2568915 -1.1494622 3.2119133 -3.7682679 -1.7333666 2.6070888 -0.43265885 2.547302 -1.5379934 -0.022496555 1.0519061 3.9056976 1.1118675 -1.1678817 -1.9534355 1.6246836 -3.1985197 -1.133967 1.8870877 -2.8383656 1.945517 4.2719426 2.1259193 -0.1770373 2.4151206 -2.5491407 0.4388927 2.6468642 -3.6235974 2.8316305 -1.0643603 1.5539558 -3.1579056 0.93131346 -1.6013769 -0.2024444 1.6835982 1.8342675 2.0347407 4.840199 -1.7004715 -1.433506 1.2926917 3.1703637 3.7304358 3.6311822 -2.0154274 1.2597297 -0.39962542 -2.6133156 -0.71290624 -2.4032135 -0.13452685 -2.198048 -1.2321872 3.5396512 -0.37007242 -0.029295392 1.1115433 1.7919445 -0.80420566 7.4700255 -0.044426497 1.9312118 -2.4954371 -0.47615147 -3.5068014 -0.39592662 0.6021608 4.165 1.5462474	N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-) is the conjugate base of N(3)-oxalyl-L-2,3-diaminopropionic acid having anionic carboxy groups and a protonated primary amino group; major species at pH 7.3. It is a conjugate base of a N(3)-oxalyl-L-2,3-diaminopropionic acid.
260534	2.6471255 5.8280053 0.85575366 -2.369146 -4.3728037 -9.03392 -9.743449 -2.904244 0.83190125 4.8642282 8.869644 -8.077541 -0.23512165 12.7689295 3.3187413 1.1174773 10.335153 0.77189636 -8.915749 7.8000402 -2.4678152 -3.756405 -5.9105616 -3.5862 -3.963481 -1.8184721 -1.51939 11.305439 -3.5688007 -5.779296 2.1162329 -4.031201 -0.2986179 6.839913 4.9311295 -0.74519324 -0.8134121 7.0548368 -2.0490322 -2.0763485 -4.109118 4.703398 6.625699 -6.4742355 1.7470468 -6.105125 2.5583127 -3.1884418 0.40018266 1.9851098 8.216941 -7.2953377 3.752773 1.1630398 -1.7833141 4.390241 -4.527769 1.4826789 -5.8325915 -2.5213506 4.8640475 -4.506607 -6.5722904 13.432068 -0.720145 -4.711266 0.25160295 2.0760984 0.76094085 1.9074625 -4.4718947 -0.65321517 -3.6107314 0.9759021 3.1088152 -3.1464827 -4.052983 13.244056 6.173932 9.869991 0.69948155 -4.3616157 -1.5284939 8.457321 1.7758005 -7.069817 2.0053153 -4.030485 12.994356 -4.972288 1.0922532 -1.2248458 -1.0302333 0.99357444 -1.2735922 7.785656 -1.2086452 2.5165193 -4.550579 -0.7733356 -0.25389016 -7.3058043 -8.189717 1.0397407 4.5303946 5.028999 2.549055 -11.620485 -4.2990294 8.981995 -1.7864535 -1.022578 -2.6335206 -2.4105127 13.691786 -3.1958444 0.08420285 1.8703246 5.388726 3.398015 1.6441733 0.35322344 -5.372625 2.3518374 10.288743 -12.656248 9.87771 5.335267 -0.09828216 7.788567 1.8213503 -0.13398711 -12.396548 6.0385556 11.757046 5.6486325 2.0718532 2.0923433 6.554209 7.646249 -4.15127 0.4039897 0.4399236 -1.3230627 8.335007 -6.07811 -6.5698247 5.6744976 -2.9211242 2.9506288 2.735009 -1.1424514 -11.202435 1.9646161 -0.09792996 2.5460603 3.9263613 5.133332 7.7196035 -4.3079333 -7.028852 -0.68417364 -7.627878 -3.157515 -0.2492617 -3.88206 15.9109 7.00699 -10.373552 -2.7043808 2.799302 6.7243204 5.5021133 -0.012017496 0.7791199 -1.4346776 3.632602 7.1798973 -6.044239 3.0766213 0.17527623 2.520082 -8.009576 -3.2417128 6.614654 -4.966749 -8.618271 6.85348 -1.1053047 3.2385213 8.588801 0.024920598 1.0933524 -3.0318851 0.34544203 0.61892456 7.4533434 -2.3299875 2.3403814 4.590659 6.0099487 -2.4815812 2.4538267 4.4852858 5.5080667 3.8435655 4.674212 -1.4552176 3.9127066 7.1416926 -0.78466237 0.9137881 -1.177748 -2.8718374 3.6730409 1.7676553 -0.85735434 0.42273396 -0.29214913 0.06492557 7.898354 -10.703391 -3.165296 -3.4588163 -6.6311874 -5.420758 1.1039913 -2.5212698 2.7863574 0.5553022 5.9469337 6.212659 2.8215532 -3.6658237 1.0999019 2.5329525 -0.53044546 1.2593058 -5.0670867 -4.726883 -0.017273009 -5.2016263 -6.071518 1.9751549 -5.141338 -4.5266466 0.74682456 2.3730407 -5.611492 -2.9433239 4.026436 5.4525304 3.9721067 -1.237296 -0.37123153 4.283748 0.74658483 -4.935717 0.992391 -4.119098 -4.4388123 -2.488609 -7.100335 0.7116701 -5.457326 -3.0951605 -2.0161035 -0.9566303 3.5422564 0.9393656 3.288077 -6.7176137 -2.6523533 11.308893 10.816016 -3.9440184 0.4055053 5.137038 -3.8324049 -3.8972173 -12.765908 -4.4373484 -10.302493 6.0250826 4.373228 -4.018382 -0.825582 -0.54744166 5.2055492 0.07063764 3.6425846 -0.5241222 17.307655 -3.0298798 0.52673256 -9.850069 0.6883885 -2.9332201 3.2037694 9.180208	17-O-deacetylvindoline is a vinca alkaloid that is vindoline in which the acetate ester group at position 17 has been hydrolysed to give the corresponding secondary alcohol. It is a vinca alkaloid, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol and a secondary alcohol. It derives from a vindoline. It is a conjugate base of a 17-O-deacetylvindolinium.
1068	-0.44707036 -0.25053844 -0.29777735 0.31039318 0.029215276 0.2097222 -0.36681122 -0.8801427 -0.8285167 0.43443888 0.74892455 -0.83535004 0.4111464 1.52931 0.8617023 0.21882167 0.52820826 -1.0596743 -1.7538145 1.1552515 -0.98668075 -0.41770494 -0.7434643 -1.0547504 -0.58934337 0.9293392 -0.58638716 1.6921635 -0.30214047 -1.8794159 -0.48091364 -0.17238507 -0.27857506 2.2566006 1.4752749 -0.06847693 -1.5951545 0.6102248 0.96297073 -0.119793974 0.4919619 0.13745967 0.2786715 1.0132182 -0.5953884 -0.39819288 1.1153934 -0.52851003 0.65888894 0.5256068 0.21543185 -0.9448275 0.25113094 0.7097034 0.91831505 0.07362768 0.5045299 -0.060063586 -0.5356806 -0.5050895 -0.9221409 -0.8893234 0.8082146 2.310852 -0.93935657 -0.44256058 -0.57317007 0.35256535 -1.1853114 -0.25284436 -0.0774024 0.38992023 -1.226042 -0.356963 -0.17886265 -0.035659403 -0.95821834 -0.63805413 -0.17122003 -0.08930667 -0.6881405 1.0378613 -0.28173026 1.3417974 0.074918464 -0.25646016 -0.6929983 -0.5342696 0.23832206 -0.06042762 -0.8652669 0.70499575 0.37643915 0.432687 0.056485984 0.0435666 -0.26649278 -0.24158257 0.7955962 -0.050878398 0.042660683 0.23161985 0.83058727 0.70273066 -0.1026335 0.14859425 0.5307024 0.3487834 -0.49589527 1.3600031 -0.23594241 -0.39507723 -1.2253578 -0.45554483 -1.01999 -0.6454195 0.23951797 0.27573892 0.85512537 0.25262538 -0.46214652 0.97895575 0.7245308 -0.11302313 0.246358 -0.7048588 1.3960233 0.15722767 -0.11618053 0.59863436 0.7116649 -0.17981589 -1.1198287 1.454113 -0.6212925 0.086771734 -0.31582004 0.4189331 0.84882295 1.0050397 -0.39461035 0.061276518 -0.28596053 0.70643663 1.279352 -0.187226 -0.50287616 0.87981045 -0.9282727 0.5328455 -0.8917142 0.045888178 -0.98639596 0.6828096 -0.26955017 -0.9292475 -1.3183159 0.50320196 0.7266147 -1.1060889 -1.4310396 0.1912432 -0.37918252 -0.6618373 0.043856494 -0.40799165 0.8713261 1.8890271 -0.68421185 0.46248338 -0.052434206 0.62098473 -0.5847914 0.82991314 0.13221586 -0.34065437 1.1279233 0.7347345 -0.26289177 -1.0231246 0.73672473 -0.3212611 0.3567592 0.31834912 0.52970356 0.31739503 -1.5683286 -0.27814087 0.224706 0.6318313 0.9626981 0.45194462 0.07395593 -1.0842462 0.33072224 -0.13343951 -0.728459 -0.44214562 1.3154011 -0.3591278 0.18723002 -0.29706377 0.33658233 0.6515187 -1.2047514 -0.16564277 -0.15697822 -0.1432374 0.2689381 -0.2149742 -0.58133054 0.29733914 0.2225016 0.29267433 1.1492456 1.2541152 -0.8012693 1.0163064 -0.19941771 0.39553922 -0.2145898 -0.3242334 -0.032402396 0.08340072 -1.5741096 0.4711448 0.47948483 -0.7130682 -0.19904271 0.21172926 0.9227249 0.9346287 -0.48763752 -0.6528655 0.11051121 0.54108244 -0.30636758 0.19920488 0.53167576 0.13394254 0.68164545 0.24225941 0.9939555 -0.31989893 -0.6866002 -0.3781225 1.7384585 -0.57672876 -0.5527624 -0.09359008 -0.23978989 -0.17360112 0.7430765 0.31882071 0.1391307 0.041286524 0.7313846 -0.91256523 -0.61931133 -0.3629695 0.5620154 0.3263375 -2.1393409 -0.9646392 0.04753719 0.60434294 1.3764874 -0.26684028 1.6557416 0.6156716 0.1001983 -0.9206276 1.2762673 1.3664137 0.68665236 -1.516245 0.5657609 0.29203022 0.036210455 -1.3682411 -0.6995613 -0.8467537 -1.1193228 1.2028872 0.82515144 0.30897298 0.30074763 0.24073918 0.34817472 0.60497695 1.8126373 0.18681583 0.4290688 -1.0993006 -0.17460188 -0.53581154 -0.42035937 0.78323495 0.46497858 -0.6240753	Dimethyl sulfide is a methyl sulfide in which the sulfur atom is substituted by two methyl groups. It is produced naturally by some marine algae. It has a role as a bacterial xenobiotic metabolite, a marine metabolite, an EC 3.5.1.4 (amidase) inhibitor, an algal metabolite and an Escherichia coli metabolite.
456304	-2.9145236 2.5191367 -1.4202985 -2.222743 -3.4159732 -6.803841 -5.627415 -0.7180524 3.04156 1.9788536 10.64616 -9.740045 0.20517021 15.617537 8.382576 -1.6439803 11.100614 0.8000797 -17.0409 4.9660606 -0.8251991 -11.370716 0.69027495 -3.6313498 -1.1782948 -1.1211449 -1.1491497 14.0606575 -2.4897594 -4.562271 2.6759226 -3.5824559 4.80618 6.858624 4.5329657 5.1849446 -0.44397783 4.4133162 0.54027766 -2.5828753 -0.7393758 1.8993514 1.1753366 -12.805337 3.7734184 -5.636478 5.893486 -5.6936235 4.269695 6.8566337 6.2814045 -3.992436 5.969722 5.799559 -1.8077859 7.343155 -8.375037 -1.9839149 -4.614023 -4.0534616 -1.5982479 -4.749784 -4.320859 7.1493664 -0.58523655 -5.6186857 4.7303643 4.901208 -1.4864817 5.910874 1.1722951 -3.2866168 -2.2470508 0.768947 -0.6738342 -3.9559717 -6.5551615 14.000983 10.1253805 10.595726 -0.24114265 -5.0767064 -1.8893087 2.5836203 1.5978248 -2.5421596 -2.3151474 -6.0397835 13.369661 -3.8894174 -1.3576026 -4.138138 -0.37138838 -2.176767 3.0793934 5.209885 2.8226657 4.590163 -4.300929 -1.2044789 1.2076283 -12.52839 -10.4740925 -2.4395926 5.520254 4.6728234 0.7700496 -7.5279884 1.9803445 -0.22031672 -5.595685 0.42285848 -2.9898252 -3.509332 9.371229 -3.4906478 0.37553817 -3.3077233 3.1163955 9.591227 5.2452965 0.93653834 -4.9799623 -0.52603245 9.359459 -10.185368 8.997696 3.115305 -6.573842 5.3002596 2.4013367 1.1316125 -10.957762 2.593731 14.251466 7.0046134 -0.2737831 -1.0409386 7.7264886 11.686879 -6.1148033 -2.9634466 -4.3609185 4.031171 8.701341 -9.600067 -5.8847446 1.2923827 -7.7118134 -0.7864647 6.2429924 -2.5373797 -18.521585 4.7123747 -2.156765 3.494252 8.280652 2.7889843 2.2954247 -7.8211465 -5.367681 2.490017 -2.1555011 -4.3760924 7.8142366 -3.2810163 13.952859 7.8837366 -6.245914 -6.2524276 1.6246659 5.9671774 5.6493573 -4.000807 -0.36564827 -2.2675319 3.4359534 4.46099 -4.2360497 2.6556888 2.096461 -2.371197 -10.291717 -5.173748 5.08452 -4.2833824 -10.021136 6.7325287 1.1534587 3.0844405 3.4570718 -0.0007213652 0.74328417 0.41016343 -2.7590866 -0.73646826 5.6922746 -6.4461274 0.32353887 -0.59956807 3.5097594 -5.9300275 3.588185 6.7290707 -0.19725156 -0.2664074 1.5835085 -2.6640978 6.190085 3.5164535 -2.9630098 7.2661147 -1.2258878 -4.979669 4.2164984 -1.2994689 -0.65977585 6.2758255 1.1184635 -1.2500997 4.5250006 -8.554913 -4.918428 1.9127154 -5.792071 -4.157816 7.642134 -3.1437128 3.6250923 -4.177379 5.1177635 9.017122 1.6993155 -3.2939823 -1.8591189 0.5993442 -2.0261571 -0.16653112 -1.9661098 -5.8124914 -0.8745587 -4.882013 -6.6434107 0.34302825 1.9482634 -2.5681057 3.111532 0.68494123 -2.7009454 -0.32204545 0.17352521 5.220172 4.0788426 -0.13667539 -2.774099 -1.8564985 1.921536 -6.0124574 2.5357225 -5.221201 -2.9859917 -7.8796988 -4.729534 4.833935 -5.6104856 -0.8963845 0.45452338 2.9681642 0.9189733 2.50709 6.0394406 -4.8447523 0.11829479 13.358458 10.14862 -1.7726038 5.725371 9.383516 1.8052428 -2.452812 -14.163688 -5.871202 -8.340556 7.826808 7.863097 -6.6325817 0.24731508 1.5686681 9.311817 1.8399402 3.0088832 1.9005768 12.388064 -1.1352928 0.21692604 -7.789812 2.7739642 -1.8584164 4.3673053 7.13425	Integrastatin A is an organic heterotetracyclic compound that is 6H-6,12-epoxydibenzo[b,f]oxocin-11(12H)-one substituted by hydroxy groups at positions 4, 7 and 8, a hydroxymethyl group position 1, methyl groups at positions 6 and 12 and methoxy groups at positions 3 and 9. It is isolated as a racemate from Unidentified fungi (New mexico) and has been shown to exhibit inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an aromatic ether, a bridged compound, a cyclic ether, a cyclic ketone, an organic heterotetracyclic compound, a polyphenol and a primary alcohol.
196473	-1.1319942 4.855813 -2.3263807 -4.6222286 0.58803636 -7.983664 -2.3662386 4.4259686 -3.302119 1.8051536 2.8859286 -6.303332 0.4825713 0.52977324 0.784533 -3.0105412 1.7261524 0.009667404 -7.258884 3.6447468 -4.3583426 -4.0977335 -1.5427159 -6.357786 -0.23660591 0.4820136 1.195922 4.211493 -2.972535 -6.0727873 -1.2853153 -2.3524504 2.9224877 5.6035795 0.8485975 5.1685877 0.51673 3.790131 1.1098738 4.6859493 -2.947054 2.3645976 0.5408197 -1.769044 -6.0968537 -0.5994942 2.9009824 -0.011619404 -2.5734851 4.284685 5.0482206 1.6188674 1.9120988 4.0158014 1.754339 -0.7274613 -0.57848775 -2.5275252 -1.5557158 -1.3961015 0.77905846 -2.7526872 2.8715634 2.5188944 -4.3366804 3.2910082 2.3224425 1.2542542 0.10186775 2.1279554 2.1537926 3.2167642 -4.11904 0.9939291 -2.9044828 -1.4601213 -4.3228273 1.6726662 3.1787467 5.456772 -2.3453362 -5.230081 -0.69863737 2.6256666 1.2834272 -3.0831327 -0.84782875 2.2531626 4.3597217 -0.31990224 -1.0627234 -1.9816828 -0.34474838 3.5421243 0.16594955 0.37034318 1.3563699 -2.734172 -5.378209 -0.29306877 -0.41310722 -0.41563448 -4.831225 -3.6355731 0.9812708 -0.27792767 -1.6998236 -1.9369583 0.67697763 2.9986482 -3.7938228 -3.0143433 -4.347752 -0.5181468 3.0026937 -2.3055782 3.9178705 3.3554463 0.8456584 5.332232 1.3720591 -1.2389213 -4.155941 -1.6350734 4.048752 -3.6295276 6.4234476 7.1734877 -1.4132689 1.7541348 6.175165 1.8028145 -5.713011 3.8074913 4.798847 0.44559056 -2.602391 -2.028125 7.4044023 1.5848082 -0.631781 -1.2561266 1.0539498 4.4307737 8.261328 -7.325392 -2.3051322 3.6955414 -5.478631 1.7395096 5.2898574 -3.2159631 -6.99074 1.4986587 -1.0123496 0.590394 5.8409343 1.7704157 4.2376013 -4.098854 -5.4748073 -0.91234815 -2.4599025 -3.626578 3.0957966 -5.1119843 10.095288 3.9924526 -4.3357096 -1.4591444 -0.22658527 0.5465292 4.5077643 0.8385849 1.3562417 -2.1932437 7.8297234 3.835167 -5.515773 -4.7822695 6.2372756 -2.7311285 -5.262249 1.0376748 4.756372 3.1689923 -4.834065 0.8845441 1.6976779 2.7806625 7.8351626 1.7504984 1.0731581 -2.420227 -4.681013 -0.015097678 3.8457024 1.9227016 0.9480316 -2.2479527 -4.371171 -5.5343256 1.1213241 4.2198243 -0.30711865 -0.6005004 3.573444 0.28543782 5.88348 3.56242 -0.32206035 4.5240235 1.4088013 -0.8522779 5.0590878 1.4416314 -5.09836 0.40553132 2.9370139 -1.7160244 0.5819678 -1.9172581 -7.031699 1.8500661 -7.5583177 1.0531514 1.0760648 1.3973256 -2.2616317 0.6876084 1.2652328 5.0629134 -3.6718652 -2.139039 -0.49168554 2.1591296 1.895467 0.03489369 -0.5128156 -0.3982213 1.6669755 -1.2083535 -2.3344913 0.87100804 -0.33840328 -5.005352 1.9652771 -0.4864977 -4.0405145 2.1342099 5.584699 3.7876866 0.43819487 2.0946934 -3.31995 0.51787573 5.4362693 -3.0351899 0.55731726 -4.1349354 0.5091785 -4.463174 -2.458941 1.5131881 -1.988369 -0.33384103 1.2956092 1.356619 2.5452118 -0.394121 -0.9638503 1.0100303 3.3579092 5.5729194 6.750141 -2.109733 0.1539102 1.6675131 -1.6592956 -0.02638743 -5.7234426 -2.4686832 0.7294425 3.2854605 3.4981997 -2.5160706 2.459974 -0.24291635 3.2224498 -1.5115906 6.510888 -1.5609746 5.098654 -3.09773 -0.6363281 -5.335377 2.0477116 -0.33431768 3.68743 3.515137	N-(4-aminobenzoyl)-L-glutamic acid is a dipeptide resulting from the formal condensation of the carboxylic acid group of 4-aminobenzoic acid with the amino group of L-glutamic acid. It is a dicarboxylic acid, a dipeptide, a substituted aniline and a N-acyl-L-alpha-amino acid. It is a conjugate acid of a N-(4-aminobenzoyl)-L-glutamate.
134716635	4.789176 3.7971466 -1.2503594 -2.1991112 -1.6355032 -0.5299536 -6.5671577 0.14435542 0.23450848 5.3595905 4.2388334 -3.244926 -0.083927006 10.334055 2.5059857 0.06707586 7.744789 -1.0821953 -3.3804731 4.838044 -3.4108016 -5.9324636 -7.4141026 -0.76251745 -4.3082957 1.3248993 -0.42740047 8.834316 -0.87400585 -3.8352163 1.3667426 0.37707445 -0.59889925 3.6690295 5.9562926 -0.20604637 0.5166291 4.026954 -4.2091393 0.030861631 -4.8869658 1.6734085 11.117974 -0.17407948 -0.40273342 -1.8697563 2.7426858 -2.3562634 -2.5499213 2.2795162 4.564188 -4.3379183 2.8487492 -0.43892017 -0.3126679 5.170767 0.06484623 3.7654212 -1.4136773 -0.13082027 4.1621146 -4.236009 -2.5641227 7.139619 -1.6862833 -1.6584326 -0.23400065 1.6145921 -0.7603276 -0.78370833 -2.301122 1.212334 -1.5456402 -2.389436 2.9168556 -2.0344896 1.5757401 6.992188 3.417946 2.9905376 -1.6967129 -1.646124 1.1622875 4.6364236 2.1542685 -3.894287 2.8598466 -4.3372197 9.387565 -3.6336489 1.1665581 -0.749097 -2.6734502 0.53440994 -1.19716 3.3960915 -1.4272679 1.2998766 -5.1951847 -0.6407943 0.99772775 -7.1469383 -4.8684363 -0.32491404 3.4034982 2.3630314 -2.9600978 -4.8094916 -1.9350966 3.7933853 -3.8736355 2.3959181 1.9128083 -0.89593315 4.692321 -3.9842868 0.093164936 -2.165012 4.129745 5.5969524 1.8175875 2.2036824 -2.3849826 0.042869925 5.751547 -7.1098566 5.01444 1.1488292 -0.82063454 5.723991 2.1403384 2.085299 -6.9869704 0.4803644 7.382988 4.026162 2.3783746 1.7095972 5.878452 5.7841525 -3.3795257 0.90181285 0.80662876 2.792555 -0.29633513 -4.2798824 -4.090604 3.3008945 -3.9272125 1.260777 -2.2744145 -2.0335712 -4.5348177 1.3825763 2.0904727 -1.6508169 3.4948523 3.484133 3.3989127 -2.4854074 -2.9281666 0.6249933 -4.5938563 -2.107597 -5.2745056 -0.72504354 3.7361162 0.008318216 -2.1338553 -2.4353182 0.32051954 1.482355 0.97527826 -0.4011418 -1.6211523 -1.217333 -2.3417296 3.7903006 -0.67447716 2.6735952 -0.86710095 2.6035907 -3.6353252 -0.992612 3.7916584 -1.5421923 -3.1126137 1.8271415 -0.52832246 1.024171 5.3771453 2.7055345 1.7879031 -2.9922838 0.21221565 0.5758063 3.1923401 -1.4644089 0.897804 2.2827644 3.1846547 -1.3454466 3.8682644 5.6287346 1.9880184 3.1018758 2.898652 -0.8568593 1.8434621 5.429106 1.1388959 0.6968736 -3.0823786 -3.3418562 2.0788975 0.7233641 -0.25849122 -1.5964155 -0.78127337 0.20274794 4.287719 -3.0406427 -2.521206 -1.2138581 0.67226326 -5.8735995 0.0710524 -0.28418827 1.2253911 1.4945083 -1.4882294 -1.2656854 4.691459 -4.0376787 2.468135 3.0642323 0.78339946 0.77228606 0.684559 -5.4727736 -3.269097 -2.5042162 -3.6814377 1.3010496 -3.7102528 -1.5763398 0.7821171 4.5770774 -1.4823325 -3.5706265 0.5022521 2.7220263 1.2594123 0.38551155 -0.3895834 3.5022848 4.486238 -3.7550876 1.7301219 -2.0678704 -5.769878 0.3744136 -5.0097365 -0.42011824 -5.357669 -4.336341 1.4948683 -0.28902158 2.597643 -0.03643021 0.4118914 0.8065308 -2.2866502 7.1499596 3.2047317 -3.979543 -0.41913435 1.663213 -1.955854 -3.7474437 -7.9079075 -2.3585591 -1.7845694 0.835476 0.9275594 -5.927281 -5.9592977 0.7658434 4.201939 2.3851635 2.1101632 0.24709512 7.967681 3.336818 -1.7434142 -8.023047 1.7279766 -2.5236847 -0.01629144 5.3724117	(S)-beta-macrocarpen-15-ol is a sesquiterpenoid that is (S)-beta-macrocarpene in which a hydrogen of the methyl group that is attached to a double bond has been replaced by a hydroxy group. The first step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. It is a primary allylic alcohol and a sesquiterpenoid. It derives from a (S)-beta-macrocarpene.
2678	0.39325413 9.197463 -3.0266101 -5.533656 1.7469264 -5.368322 -11.811939 3.6218069 -8.7335615 2.4998999 6.878302 -7.289863 -1.731817 7.517732 0.2272031 -0.9469943 3.6957529 2.4846811 -8.440328 5.9250917 -7.128844 1.4554106 -4.5215096 -10.4906 0.23388493 -0.18321994 -1.2159864 11.746581 -5.043412 -5.2775135 -2.5262632 -1.9741156 2.2251525 4.9033113 0.10191104 4.6702905 4.1767755 5.1842623 -3.3689957 0.042828426 -7.4046726 -0.50926137 5.413585 -2.1136003 -5.5653005 -1.8125972 8.265061 -7.4823375 -2.0890007 1.1985613 6.866698 1.86855 2.791587 -0.5562176 -4.9287267 -0.3485172 -3.5396824 -3.9675205 -6.0555887 -1.1084993 0.6303757 -1.5341158 -0.052298635 6.5264482 -0.6665018 3.586297 -2.1946263 -2.288123 -0.15837137 3.6430104 0.39438668 5.384764 -0.8327255 0.49214742 -2.0481293 -0.661371 -0.23282832 10.199403 7.0832567 8.888404 -0.89163065 -6.4822755 1.6093974 1.2434394 -0.83203965 -6.2093205 2.823539 1.1686797 14.167949 -2.8824666 -2.3037066 -7.8395796 -1.2877015 2.731995 -2.996731 5.323607 -5.8737 -1.1337197 -8.050884 2.669176 -0.7417894 -4.210042 -7.414523 -5.252965 1.1632195 2.66799 -1.3690324 -4.48983 -0.21426466 5.5195127 -2.629189 -6.4298425 -6.601899 -2.1849656 9.033101 -5.297819 2.157765 2.6396472 0.014827073 6.315335 -0.28702453 -2.0784583 -7.7968926 0.64723766 7.25413 -9.214765 7.3665967 9.181604 2.4470308 2.224555 7.137534 -1.8645387 -11.871735 7.199824 7.113463 3.0404625 -2.4997423 -3.0808573 3.5922084 1.8988425 -3.5020096 1.0850842 3.452649 4.0531154 11.4348135 -8.306431 -4.4025955 7.20171 -6.5997477 2.778998 8.555582 -5.641903 -7.5390882 0.3677808 -1.4227962 1.1894956 4.279915 2.7778385 3.4746904 -5.8386226 -3.3803406 -2.666599 -9.625798 -4.5567427 1.38138 -5.8141103 15.536766 4.5519285 -3.3535883 -1.7707742 -1.5977352 -2.5318546 7.7561793 -2.5317726 3.511235 -3.9346306 5.8092637 -0.08234091 -10.128251 -2.1414628 9.284938 0.7175917 -6.1847625 -0.49354503 6.32148 2.9206932 -5.735787 4.149263 -2.5118709 2.232979 11.41129 -1.040299 1.1657553 -3.8798788 -7.297195 -1.7174795 3.0145695 0.41309518 -0.26665357 0.11702656 1.4997175 -8.576057 2.0269382 3.007894 4.870866 2.525126 2.181434 -2.7681599 4.5139303 4.938086 0.10969496 4.0728035 1.7730752 0.7910783 7.094001 -0.4806992 -3.6753612 -1.0727153 -1.5894506 -0.80540323 6.4514337 -8.183879 -7.351181 -5.564249 -10.660584 -0.46976238 4.00051 -3.5402446 -0.66406333 -0.22378743 2.230583 6.281048 2.5183835 -2.0174422 -0.59839416 1.2096518 -0.7474412 1.8836336 -0.8909501 -0.88658804 1.115214 -7.1028104 -5.6132827 0.7135068 -2.706834 -4.325053 3.42764 1.8556076 -7.8739753 3.0265753 6.8022804 7.420261 6.8186145 -2.770909 -6.582962 0.0145718455 5.4713426 -5.1183157 0.11072856 -8.167668 -1.712914 -2.009421 -5.027189 3.5508347 -4.748399 -2.781491 -3.8352244 -0.88489985 2.3725224 3.5470588 -0.02524063 -1.9709827 0.2744453 7.2473435 14.503194 -4.405992 -1.7590243 1.2853862 -5.844574 -1.3330674 -11.038596 -7.624539 -6.69291 4.721743 3.984551 -1.6948925 4.4473553 -1.2495654 4.367672 -1.5926468 2.1184728 0.35301793 9.536268 -5.3467155 3.7126195 -6.4329824 0.66269296 1.701868 1.1759975 5.052924	Cetirizine is a member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively. It has a role as an anti-allergic agent, a H1-receptor antagonist, an environmental contaminant and a xenobiotic. It is a monocarboxylic acid, a member of piperazines, a member of monochlorobenzenes and an ether.
71817231	-1.8684123 10.683551 5.8258333 -1.3184373 3.3439116 -25.474564 0.96190983 0.9679551 14.167473 5.4127426 -1.1409476 -8.404111 -13.251275 9.249964 5.3367705 -3.8558238 6.062733 -8.7593775 -32.627483 13.950182 -7.979887 -18.006891 -14.0084 -9.225819 -12.393377 5.0378785 1.5171663 8.746162 0.8317926 -7.327225 2.9927166 -2.3735933 3.993633 11.752891 23.263489 0.20360576 -7.890526 15.8644495 1.6371211 0.86442184 -14.947683 1.2508448 -3.1537275 1.7090226 -5.919365 0.5115006 -2.1078353 9.763419 -0.80363077 27.57076 8.628763 -3.2605321 12.74379 1.064189 18.192753 -1.0602238 -3.7618484 10.201095 -4.183694 -4.2920933 2.8233075 -10.858595 1.831916 9.146633 -5.2254715 -1.0975639 3.886338 4.8223186 -1.695246 -9.595697 0.6976235 6.20538 -11.093102 7.338305 0.051126897 -7.6491785 -19.622547 16.584162 -2.0030453 3.6239672 -11.560376 -9.091988 -5.8205743 4.5870104 6.5663404 -1.7810637 12.525473 4.566858 12.722063 -6.1566825 -0.7814052 0.4019367 -0.37250403 1.8473622 -1.803424 -8.01076 9.6151495 3.761769 1.6186991 -1.4123942 12.579479 1.2643827 -16.890846 -0.45141906 10.00474 6.807997 1.282522 2.8651311 3.50323 7.108142 -9.792187 9.107316 4.4557056 -3.488395 19.325996 -12.417626 -6.0445237 5.7860126 13.7846775 11.809059 14.791604 5.41684 -18.190155 -3.906901 6.6454554 -27.823778 20.309378 11.249968 -15.114548 11.005971 2.5508666 1.7273519 -13.256422 20.183855 27.951462 6.1956034 8.1917305 -2.9753017 20.50453 16.448381 -12.819927 1.3015709 5.73557 5.828436 29.777266 -11.403722 -12.233414 23.258863 -18.68878 4.4312634 14.039942 5.696894 -11.301862 4.5356994 -3.204038 10.611637 24.732828 14.918769 26.674667 -5.3101344 -23.394672 1.4724977 -11.660125 -2.4384139 9.524046 -2.814924 36.961594 10.230951 -12.027409 1.6872526 10.874283 14.95434 9.795597 -5.155999 -3.931632 0.7324214 18.04624 14.864498 -6.9675093 -5.438424 -13.323666 3.1628523 -13.047494 -1.0910418 4.1453595 -3.316973 5.4566793 -10.996769 5.0143857 0.08497915 9.450769 9.676575 1.3180268 8.4159155 -0.41076612 10.484897 1.0325818 3.2219746 3.8712633 2.7733662 -0.23979303 -2.1062331 8.252703 17.233393 7.7302117 -3.5120769 -5.1273727 1.1562425 -1.536426 10.752029 1.1928852 -3.4194555 -9.47829 -8.16596 -7.0141506 10.1419735 -4.17057 0.4834693 7.295859 -9.175306 -3.8423276 -1.9341141 -0.26185542 12.679607 -9.02304 -12.975712 -13.816266 2.3840516 5.462589 6.2045665 0.30277526 3.7911873 2.7164876 2.0178313 -3.5413692 2.092114 17.951359 -0.12259652 -17.339596 -6.812056 -4.7059374 -3.6332724 0.089639805 -2.1240501 12.454337 3.9017172 2.0440102 -9.4063425 -2.8328986 -0.6471497 5.1781073 3.564495 -8.083526 7.296944 9.722741 9.944619 0.7585386 -22.049967 -9.960753 3.5739832 -8.99656 -9.12385 3.8700955 -2.118058 5.452285 -6.64009 10.039674 4.394643 12.358276 -2.55491 -1.0334488 1.6066192 1.4704586 0.3071826 20.240444 21.204739 -2.0414097 -10.589159 9.627346 6.9748616 1.6339852 -6.5479097 0.7097876 -2.0681465 14.981428 -10.983633 -6.966477 -5.380787 16.08441 5.3029304 6.0297465 -5.694793 22.785305 -1.2494117 7.609284 -18.800798 -1.3877418 -4.7332654 10.484477 6.223926	Beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->2)-alpha-D-GlcpO[CH2]5NH2 is a trisaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a beta-D-glucosyl-(1->4)-alpha-D-glucosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
465430	-0.85075146 5.1629515 -3.055345 -3.9179754 -2.8796442 -7.5109105 -6.746986 4.3451357 -0.76528656 2.709115 8.116172 -6.9387107 1.8911532 10.519661 4.4995275 -2.9460244 8.498747 4.6884217 -13.315151 3.541743 -2.9243093 -6.1611967 -1.2653831 -7.339015 -1.4104488 -3.5329103 -1.6909271 12.233935 -3.6284935 -5.086012 0.64330345 -2.21718 4.590251 5.44257 1.7792431 7.123394 2.8061922 2.827413 -1.0518619 -0.99408257 -2.7162733 2.6219945 1.4799979 -8.940179 -0.11466245 -5.128028 9.6781435 -4.875142 -1.0365987 4.6557484 9.85242 -0.40271527 5.438275 5.7949977 -0.8003663 2.4464118 -6.1499357 -6.105015 -3.3488169 -0.5819005 0.5979143 -3.2237134 -3.6717112 4.9752254 -1.2619122 0.46582523 3.760226 3.24964 -0.26491207 6.3859696 0.8144805 1.5718473 -2.9483018 2.5340834 -0.935875 -3.0535572 -9.898057 11.393622 10.781255 9.068739 0.09176763 -3.819499 3.2003317 3.1916144 -0.80231106 -2.3871596 3.560276 -4.0134425 13.383881 -5.297863 -1.8594306 -6.3319974 -0.3188243 1.3076563 -1.515737 2.9515526 3.7282295 1.4372897 -3.483154 1.0818042 -1.4861714 -6.1383095 -7.6346607 -4.6121454 6.148995 1.4247999 -1.5428183 -4.393187 3.3309782 4.255781 -4.461553 -5.570089 -6.5092053 -2.331051 7.555984 -2.1106968 0.9546847 -0.34589636 3.4791646 7.749972 3.0491161 -1.8450485 -5.348774 -1.6739951 8.716655 -10.519941 8.052591 7.8279552 -0.010817841 5.774113 5.4855566 -0.56264967 -9.981833 1.486994 11.083704 6.7177277 -1.1459584 -2.3515468 4.453179 9.865273 -5.447289 -2.0098915 -2.0418868 5.835574 10.734592 -10.578781 -3.6112485 1.8168745 -10.067886 0.70316076 9.329453 -5.137089 -16.696926 4.5849824 -2.0832183 0.6309304 5.8382683 1.2193198 1.3230525 -9.111545 -2.0785322 1.8254523 -4.7091584 -4.70298 6.049416 -2.4782073 13.009525 6.807288 -5.1838474 -6.736144 1.3530304 3.532427 6.3468466 -2.0580041 0.27451575 -3.892626 8.277339 3.7398462 -6.0010777 4.0456076 6.388847 -2.777417 -9.6751795 -3.1796284 2.9425876 -0.3268994 -7.974297 6.854907 -0.9004027 0.57026315 5.641684 -0.1080367 1.3678063 -1.5208268 -5.1228867 -2.4956057 7.1051555 -2.2536373 -0.5954344 0.8664605 -0.97405636 -11.02335 1.7497423 5.262958 0.20273979 2.6016893 0.1509665 -4.0644155 6.478887 2.3300004 1.5667288 9.142533 3.4564075 -0.21854115 5.7205405 3.466697 -2.0292184 3.8574026 0.57304984 -0.59036267 4.424623 -8.737696 -7.1411314 -2.5780113 -9.44875 -2.4101367 7.6019006 -2.618832 3.5345938 -5.7391453 5.0734677 10.227663 5.064025 -4.1161995 -1.3081203 0.94316775 -1.7702394 1.4349387 0.22620842 -4.2563853 -0.444407 -7.719558 -7.6135354 0.05776366 0.48938528 -4.634941 6.0738006 0.4131541 -6.479365 0.75953317 5.735307 9.797472 6.099362 -0.7199023 -5.804623 -0.6322493 5.2752204 -6.13414 1.1570648 -7.464307 -1.0484169 -6.519866 -7.099691 1.8243004 -6.612904 -1.4101584 -0.6004088 2.2932305 1.4927807 3.3425274 2.521509 -3.8152316 2.5657833 11.80813 12.604659 -3.9348922 1.4468536 5.53062 -1.0713477 -1.4612434 -14.07525 -7.468734 -9.20928 9.331714 7.1080575 -4.997873 1.5948924 -2.3907173 9.969038 1.5821584 3.02611 3.0425103 11.188786 -3.549661 3.0671353 -9.667948 3.9130902 0.8125102 2.1060398 8.918515	Rhinacanthin D is a carboxylic ester obtained by the formal condensation of 2-hydroxy-3-(3-hydroxy-2,2-dimethylpropyl)naphthalene-1,4-dione with 1,3-benzodioxole-5-carboxylic acid. Isolated from Rhinacanthus nasutus, it exhibits antiviral activity. It has a role as a metabolite, an antiviral agent and an anti-allergic agent. It is a carboxylic ester, a member of benzodioxoles, an enol and a hydroxy-1,4-naphthoquinone.
129626687	4.35605 14.458845 2.8203964 -7.027449 0.44659376 -11.797172 -5.8663464 5.3104196 -3.418238 7.7736535 11.29487 -7.5741987 -0.44726506 4.415667 0.56430626 -3.38156 5.112258 4.981661 -17.492508 6.395259 -8.888799 -9.165225 -5.3024263 -11.553768 -8.600602 7.6074414 2.5493767 15.265268 -5.227157 -7.88423 0.22080414 -7.536529 -3.602954 8.818333 17.241402 6.679854 -1.8413457 12.954771 -4.1022563 2.5766585 -4.204463 -7.7465796 -0.08094646 -4.3968997 -12.232402 0.7982666 1.953591 3.4603844 -2.7398517 8.46706 13.119697 1.5211809 9.941201 4.6687326 6.818287 -6.1513863 0.8163018 0.40704268 -3.8628864 -6.02438 0.95885485 -11.130686 2.4520817 14.166788 1.9560661 -0.7923982 4.138752 -0.15583873 6.4884973 -6.5484905 1.5610803 4.5942836 -8.549769 3.4995272 -1.2031002 1.5981377 -9.519777 11.68289 3.4993505 4.425224 -7.9629283 -4.0554633 1.5980444 6.9640527 2.0741487 -3.04105 5.881774 3.637176 15.491981 -7.836942 2.305745 3.308648 6.4258165 -2.320684 -5.3796763 1.8732532 2.8327 -0.37624186 3.6671345 1.1329384 7.6734133 2.6822028 -9.051354 -4.3598843 -3.9899216 3.3936632 -1.1297584 -0.8593169 3.2905018 11.898125 -10.197555 -2.7319212 -9.729591 -1.9249091 7.1294746 -0.2457233 -7.038384 3.756132 9.101445 8.717776 15.220132 2.6622906 -9.060278 -1.0810423 9.19353 -21.73218 15.683337 15.748587 -4.925866 11.404445 11.999573 -3.0069487 -8.714258 6.6827126 14.443033 -1.5844715 6.6260815 3.2558544 17.524796 6.7257347 -3.8503652 -0.65637803 1.0464712 8.991694 14.649501 -15.019638 -2.5591838 16.042688 -11.64769 1.8449919 4.4401956 1.936559 -14.615057 0.74065506 -3.0077705 3.058884 9.358649 13.313965 18.145313 -5.97724 -15.369412 4.603085 -7.204451 -7.7984385 7.243357 -3.6525784 12.670465 9.057855 -10.805588 7.2440944 4.310535 13.215507 1.0302664 -1.1093166 -3.1680064 -2.1025665 17.045471 8.594486 -6.3271847 -8.747786 0.28372252 2.5538113 -10.376921 0.87869734 7.308141 2.1834745 -1.0279678 -1.6678666 7.46611 7.4484706 5.4379725 17.224195 0.79266745 -1.7421588 -1.6646664 5.6490655 6.3195577 4.8267846 3.2932713 2.9555037 -5.1692452 -1.8018893 6.240545 6.7758117 6.5428033 -2.095016 0.041940458 -3.3205552 2.8811333 3.7075863 -1.5562785 -0.46003973 3.2357044 -9.516318 -1.5570389 1.2458105 -2.6291072 -3.4018164 9.734325 -4.3438196 -2.5652776 4.7053027 -5.094847 7.898981 -17.067163 -1.6660916 -9.4646435 1.2635767 -5.990193 4.5733786 4.223143 3.8350067 -2.0648394 -4.95106 3.2186122 -1.5807582 14.819665 -2.318679 -8.438434 -5.000403 -0.2840377 -2.0422955 1.4993291 -6.296391 7.875971 2.078442 -2.992441 -1.2230216 -3.9412682 7.355074 9.906341 1.9666386 -0.9644973 2.8093631 4.700487 -3.080688 9.838654 -11.037518 -7.4074426 -2.0193832 3.2062886 -6.0260167 -1.1135159 -4.8998184 7.176123 -0.14307815 5.9265456 -2.9985008 10.30462 -4.5604377 -4.348812 0.47032326 1.721193 -1.102123 9.010651 14.651371 -1.2738509 -8.4844 5.9158607 -3.5892475 -4.6615586 -0.5323963 -6.0923014 0.41063112 11.49266 0.10174188 -1.602186 -5.3138266 10.174242 4.690606 6.806918 -0.46796212 11.573552 -4.762758 4.4164667 -10.251179 0.96146476 -0.23186117 4.796574 6.26023	2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine.
71581251	11.694742 27.229946 8.211555 -12.308466 3.798609 -28.367702 -10.952823 14.95974 -6.1455555 21.517082 31.913368 -18.142881 3.9047043 9.391677 8.553048 -13.480017 11.956904 5.927676 -40.98144 14.631841 -19.548475 -18.595387 -16.797886 -23.136534 -22.008078 12.536035 6.618138 28.249601 -12.069492 -20.583614 -1.6172587 -9.067494 -2.8446605 17.746632 32.98815 15.830865 5.137005 26.784925 0.32726663 10.933507 -10.078816 -10.574138 -6.185181 -9.102522 -24.309965 5.2807746 8.78296 0.5437501 -8.237415 10.719707 31.279978 5.4191995 21.273235 16.142376 20.512064 -10.638759 0.12756804 -0.59979254 -8.5643215 -15.613923 6.6994047 -20.369835 6.573715 23.768633 -0.51998997 0.5208974 10.485498 2.0081496 10.596866 -10.834233 6.487047 4.777358 -22.261694 7.3651466 -2.3980541 6.7216673 -22.242323 15.754886 11.476102 8.567586 -11.013485 -9.487368 1.8255279 19.281443 5.517447 -3.051378 8.933723 6.876272 24.882397 -17.862305 -1.8733829 1.9476821 15.653165 -0.20227908 -11.668939 -0.6480392 13.6812525 -0.7199089 5.987059 6.802694 13.440552 8.47957 -15.715182 -2.573503 -11.405883 2.3680863 -0.43810797 -2.183464 13.31645 28.426914 -22.638033 -4.654075 -24.191494 -8.017256 13.72525 4.3823853 -12.457676 8.971027 20.080132 21.18761 34.130142 -4.2913938 -17.40807 0.19004768 23.15766 -43.16387 38.082664 29.906462 -8.6275425 32.635807 21.977701 -9.05387 -21.51093 20.562473 32.549137 -2.7506685 11.769452 -1.547422 36.175625 20.959291 -1.7488112 -6.5855637 7.850311 20.707245 33.794346 -36.57507 -7.2942295 35.38069 -28.612913 0.483948 12.610983 -0.75313866 -32.240417 2.7152653 -7.5876226 6.150427 15.252116 27.36307 35.77471 -14.707692 -23.816914 9.9150715 -19.725512 -15.031485 19.712574 -10.4515915 26.121195 22.353329 -21.29232 4.38983 5.671422 18.32488 10.924239 -2.3618505 2.5127378 -3.3560762 34.12052 11.619849 -4.358196 -8.5972185 2.210166 3.0883698 -11.246996 -4.1402297 19.015669 1.7485888 -8.109001 -5.1363115 7.333821 6.152795 15.805978 22.35039 4.563905 -4.770675 -4.2473454 11.165453 10.592896 0.3062329 3.1899788 1.3231713 -8.2918825 -8.278704 12.920555 15.252033 7.3479333 -1.2211891 3.6289773 -9.36383 16.374235 9.343196 -1.9622811 6.178784 9.025962 -6.430331 4.1723623 6.248291 -0.30644146 -2.6953351 17.713114 -4.755503 -6.490407 4.3828726 -15.859057 9.953749 -31.97143 -3.5453632 -13.022964 -3.1235216 -3.981773 2.5650687 5.716 14.445882 -5.708522 -13.055317 5.507249 2.303625 28.302635 -8.946944 -11.608785 -12.444205 5.0054083 -0.9637379 -0.22981554 -9.369998 10.807104 4.1512036 -0.36247998 -4.3024135 -7.408283 13.597345 23.83171 10.591127 4.35956 1.0395106 2.7551985 1.5209032 15.811686 -19.556442 -14.667023 -11.378255 5.147089 -13.15093 -7.4385014 -7.852558 8.604584 -1.5197042 13.843898 0.19527948 18.605541 -8.886365 -5.956211 4.9828296 14.035219 2.5208824 18.104742 18.468592 -0.73525906 -9.406359 8.904724 -1.5453575 -5.087373 2.1927526 -12.685677 3.9634535 19.806995 1.6779902 1.8719375 -14.306535 14.3925295 2.9607418 20.209484 2.2795866 18.496239 -7.381517 9.479578 -15.509071 -0.5955169 10.480374 5.2999964 8.549266	(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA.
25148534	-2.4911602 6.9305577 -4.29379 -3.417229 -4.8488283 -9.277006 -9.726053 -1.9110892 1.0554245 4.635221 6.9441013 -7.129739 -0.45974103 11.857153 3.270022 -2.2246535 7.0963244 -0.9785357 -18.791235 4.6306524 -4.7785883 -14.795881 -6.170145 -1.6069728 -7.347231 -0.43561327 -0.39929602 13.072286 -0.38154095 -8.384732 1.2100252 -6.31965 -0.5872338 7.0996757 11.674109 5.2263975 -0.64177096 4.961602 -2.9138198 0.67972535 -2.4945874 1.2061706 5.3211346 -6.8636856 -1.640694 -7.4351707 0.39195433 -2.3265343 0.020390525 6.278021 9.006904 -2.2777057 6.9028764 2.254304 2.058599 4.250537 -5.8263407 1.9090652 -2.4011827 -1.3214543 1.7442495 -4.9225464 -3.8121877 10.652954 -1.7873826 1.1710927 7.5928116 9.155442 1.2322912 -2.7394805 -2.584929 2.3036263 -8.843052 -0.8443886 1.3485962 -2.5041735 -7.007598 13.749846 5.699684 10.737362 -2.7682283 0.8318598 3.3262837 8.442232 0.8031612 -5.6875 2.239717 -5.1751294 13.897304 -6.0865602 -0.9135265 -0.48130047 0.58796287 -1.216377 -5.859182 5.78593 0.32446563 6.654657 -3.8357584 -1.9842361 3.2383673 -9.130857 -9.611074 -1.1232616 7.5367823 4.014455 0.1481233 -5.1573052 -3.3979084 4.182231 -6.24727 -1.7696412 -5.0519676 -6.7261214 8.375143 -2.805375 -1.2465824 2.6798563 5.236617 8.524299 4.6142926 -1.4434233 -4.44431 -0.22695042 8.574229 -14.08336 13.089269 4.690278 -4.335885 4.398771 6.710475 -0.2176241 -9.861379 5.660217 14.02083 3.518654 2.2808027 -0.8710587 8.097111 9.553782 -0.34092352 -0.4603983 -4.2848525 2.4807544 5.362414 -8.249749 -6.0103817 4.5752482 -7.5046673 -6.3603725 0.08217707 -2.6430314 -14.795055 6.3230953 2.1813703 -5.3056245 6.2061453 3.1101797 3.6195018 -7.0535097 -3.6811981 5.4678617 -1.3520937 -4.8060675 1.895694 -0.20574318 13.808354 7.0850058 -10.191348 -4.554688 -0.37171146 9.989187 3.2242968 -0.30948234 -5.1492944 -5.1022344 4.255534 3.294511 -2.1772041 -0.62571096 -2.2455611 1.6043742 -11.988126 -4.895425 2.4602 -1.9657836 -12.046647 5.834076 2.6080012 0.8783004 6.266598 4.3340225 0.56488377 -1.4716558 4.861218 -2.7650447 9.905204 -2.6307452 2.1483765 2.7500107 1.8488452 -4.6738763 0.5101901 8.863501 1.9802347 2.9758036 3.8448393 -5.8039994 6.7455196 0.9010947 0.5849489 2.7876167 3.1584828 -7.15118 2.5102234 1.7772384 0.92605364 -0.39311162 -2.8185651 -0.1199063 1.0051385 -7.3050017 -2.9705303 1.821774 -5.7448545 -2.4348698 -0.2197621 -2.3206837 2.6523867 0.90068066 2.9114327 4.641765 7.255048 -4.535004 2.1592867 -2.0836935 0.75407064 -1.86245 -5.52212 -6.881436 -6.440783 -2.0532181 -4.7563915 1.7159964 -0.016748637 -2.636702 0.5681789 -0.39049482 -6.736323 -6.489519 5.587376 1.9152468 -3.2521894 2.9966693 -0.7476425 0.07905194 5.223023 0.9275868 0.6104201 -0.6371456 -3.7207716 -3.162866 -5.7058816 0.62200075 -3.8575816 0.15410584 4.008368 1.4043725 3.3065648 0.5298366 3.5999906 -8.056638 -1.9698541 6.8442206 5.912643 -0.649376 2.5128078 9.88566 1.2378252 -2.8220816 -14.816604 -0.617864 0.17270878 12.350741 3.80326 -1.4553607 -7.672292 0.88309824 8.817231 3.7848 1.7829152 2.159538 10.1533375 -1.4353167 -1.6117065 -9.1821995 4.9546537 -0.109872684 -2.2976565 6.8861856	Chaetomugilin D is an azaphilone isolated from Chaetomium globosum and has been shown to exhibit inhibitory activity against the brine shrimp (Artemia salina) and Mucor miehei. It has a role as a Chaetomium metabolite. It is an azaphilone, an organic heterotetracyclic compound, a delta-lactone, an organochlorine compound, an enone and a tertiary alcohol.
86289889	-0.2686835 7.628608 -1.4587268 -4.9721293 0.4036374 -13.298113 -4.0374575 5.076573 -0.26710737 2.740684 3.1178339 -8.031707 -1.7330034 6.252404 2.5548546 -1.3509192 3.4361246 0.4257033 -17.895277 8.289842 -8.523591 -9.357691 -2.6184423 -10.40567 -5.410789 0.8574009 0.54615265 12.133856 -3.6001823 -7.3831058 -0.21291797 -4.0539317 0.4916252 7.2974825 10.317138 5.611409 -1.7603513 11.403909 -3.2084975 4.346233 -5.9671264 1.2875382 0.18035561 -3.4702525 -7.2969484 -3.6827872 2.4869475 1.8988936 0.4645727 11.194144 8.717006 -0.46435934 6.6361427 3.1820683 5.392371 -4.8489656 -1.0933889 -0.40692914 -3.9275994 -1.715046 -1.1397793 -6.794384 2.2623115 10.681493 -3.0466673 2.449247 1.2780453 1.8233006 2.4463613 -2.5711007 -0.8103303 5.806442 -8.58203 5.0033083 -2.673837 -1.5440016 -10.778637 9.62141 4.2928705 10.392003 -7.7095976 -3.8602152 0.60678047 6.0138493 1.0151914 -5.8788767 4.6382475 0.3943412 12.470552 -4.254112 -2.21745 -0.3318402 0.6893345 2.4820533 -0.772806 0.58467966 0.89283335 -1.2737477 -3.1158752 -1.0591873 2.7494252 -1.4392536 -9.123122 -5.3309917 3.1912684 3.0513544 -1.9328294 -5.0253496 -0.7918438 7.6487627 -5.1294675 -2.8519056 -5.8974423 -0.5682578 9.118306 -6.4310036 2.2746012 5.892902 6.3993692 9.149111 7.2838435 1.6322994 -10.302795 -2.0515785 6.761848 -15.945372 13.065917 10.624279 -5.2905245 4.5352716 10.521986 -2.0498807 -12.931974 9.07182 13.062233 1.2711664 0.03316167 -3.2013173 11.78837 8.899302 -7.340975 -0.9111419 -1.5708576 6.5232368 16.833948 -12.116024 -4.523798 9.860109 -10.809914 3.8622532 7.916558 -0.18335277 -15.347133 3.660402 -1.7276504 2.5618916 11.761386 7.2734666 12.557511 -7.633328 -11.887016 1.5690327 -6.442017 -6.3841133 4.2823014 -4.79151 17.17652 9.102725 -8.092083 0.5333821 1.8130585 7.437891 4.6147327 0.26474124 0.1144294 -3.091084 11.496454 7.8801413 -8.814467 -8.693743 5.452396 -1.1675277 -8.690819 0.7915264 7.4841347 0.5462885 -7.053464 0.64507496 2.9924176 4.8839626 10.225712 7.3521075 -0.5959501 -1.6564407 -3.044471 2.012868 5.4464993 2.880403 1.8096571 0.8437377 -2.9480655 -5.537142 5.475771 7.884512 3.068797 -1.227739 2.2769833 -1.0108804 5.1727657 6.163245 0.22837931 2.2629862 -1.8242638 -5.114446 2.3648205 2.8528347 -4.8741064 -0.45481327 3.6225889 -5.1440496 -1.1790822 -1.2452465 -5.4549656 3.4083464 -14.912397 -1.614416 -4.4830294 2.0475607 -0.115896925 3.1397223 2.982358 6.4256463 -0.58657944 -2.7941494 -0.27218354 0.2766391 8.636923 0.30015087 -5.592921 -2.7765272 -0.97724104 -3.3535242 -1.3796554 -0.8463926 5.0978394 -1.4995849 1.1145135 -1.9232386 -6.31987 1.4497682 7.71603 4.524201 -1.487288 1.6862032 -2.6661804 1.8929832 6.310045 -11.160021 -1.1501844 -1.0762436 -2.3597844 -4.6243157 -3.9105785 -1.2691194 -1.2932516 -0.34357256 2.1162574 -1.8286154 6.6613584 -0.7453938 0.49320716 -3.2249513 1.7534007 6.43056 12.775944 3.5025048 0.7597418 -2.6614707 1.4914825 -2.6639225 -7.1809006 -6.579856 -2.468473 4.5915155 6.4909577 -5.36361 0.20664349 -3.0313122 8.385611 -0.42107162 6.07335 -1.1435971 13.412065 -5.605534 0.9405542 -12.981313 1.038951 -1.4790076 4.235877 6.988605	Ibha#18 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#18 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#18, an icas#18 and a (3R,10R)-3,10-dihydroxyundecanoic acid.
12070223	6.443144 5.2851543 -3.1250803 -4.861436 -5.594456 -4.2985215 -4.4756904 -0.84016883 -0.2831543 7.8656507 8.520738 -11.798034 -2.620314 13.50879 2.0464096 -0.44039404 10.528946 -3.8453684 -8.380087 4.7255974 -8.426675 -9.713485 -8.315788 -2.343649 -9.82943 3.717818 0.3219286 19.089947 -1.0261406 -6.911152 2.8044248 2.0095387 -3.6273603 7.547595 13.470351 1.218273 -2.7393909 3.8464463 -7.144056 1.3238631 -5.7133846 -0.16239518 12.2203245 -4.1756177 -5.551555 -3.7456965 3.504407 -0.6851201 -0.8308375 6.3110495 6.171516 -3.6412694 5.1114473 1.0910853 2.4269073 7.1173797 2.3373473 6.463293 -1.1068128 -2.099923 4.849624 -11.08527 -1.7371491 13.190415 -2.9441986 -1.3207989 4.377673 5.015593 2.3127377 -5.123409 -6.338324 2.9975967 -9.051936 -2.3510919 4.1107955 -5.5587025 -1.388379 13.007699 5.555772 5.5911493 -3.7829175 -0.13600275 -2.3381205 9.558045 4.5291195 -7.1455183 4.8720565 -5.455961 17.029894 -5.9144893 3.9659886 -2.739785 -3.6954985 0.44242308 -1.8413014 7.5083385 -1.655363 5.001906 -5.3501887 -0.33402586 2.2808504 -10.668614 -7.8593845 1.4354906 4.6405044 5.8320503 -9.029307 -6.949736 -5.2152834 10.201921 -9.899387 3.734704 0.97655827 -0.82148063 5.2921014 -6.157929 -1.1125102 -0.88901126 6.7840314 11.633442 4.929333 5.423528 -3.8742197 -0.79261863 7.494549 -13.795767 11.519438 6.2636404 -4.629175 8.12404 7.272728 -0.41678122 -11.384955 1.7518787 8.384376 2.9264798 4.259829 5.4742656 12.309282 6.8535542 -9.927221 0.78240466 0.109113276 6.5556645 0.7659363 -8.813189 -7.98676 5.782516 -5.539465 -1.1187462 -6.3732476 -4.8977823 -9.589379 5.766721 5.1713796 -4.861548 4.0968866 5.7505646 8.521212 -4.356561 -5.1800165 3.0829935 -6.5487685 -6.9681773 -12.602372 -0.6634279 8.574537 2.4269562 -4.238131 -3.0773807 -0.9332315 7.67562 -0.47036055 3.0849354 -4.9154854 -6.0842247 -1.5986297 9.614287 -6.153108 -2.1505485 -1.6336043 6.5679393 -6.5590296 -0.13506933 6.6132355 2.0181231 -4.0509734 3.168452 3.5799832 6.475166 7.6148 8.2318 5.196612 -9.045288 3.6313393 0.18871094 7.4412007 0.94690466 3.14278 4.377631 3.6763616 2.2286863 6.8998547 9.479837 3.6189957 4.2924366 5.666639 -1.0718467 2.455191 5.618089 0.03292026 -2.503313 -7.041042 -7.439209 1.4849881 2.3206458 0.5402083 -2.8106792 1.0437105 2.0147111 5.3675847 -6.431859 -5.854194 0.29042166 -2.2486947 -7.8731704 -3.3931158 1.8063383 -1.8144348 8.095065 0.33592653 0.10116018 3.201421 -3.893234 4.808037 2.1073446 5.68657 0.044193074 -0.6071601 -9.3714075 -8.546186 0.012289435 -4.2713985 2.4595037 -5.909965 0.7473161 -0.92287415 5.7977004 -4.657821 -4.893238 3.085331 1.6454108 -1.836504 2.8942604 -1.102361 8.2806425 6.265869 -2.863122 1.1018196 2.1598759 -7.440916 2.1553311 -6.10826 1.7850275 -3.7493145 -2.5432374 3.0878456 -1.359012 6.710783 -1.8506932 -0.55588484 -5.017097 -4.405187 9.640948 8.888825 -0.87328535 -0.9604517 1.1648252 -1.6649499 -8.787314 -13.385344 -2.488423 -0.41343445 1.3820302 2.4868233 -6.3156633 -13.089688 -1.256209 11.47149 5.030401 5.6348286 0.16555956 14.053671 -0.12818322 -5.622705 -15.957787 1.076139 -2.4829116 0.52209806 7.0015264	4,4-dimethyl-5alpha-cholest-8-en-3beta-ol is a cholestanoid that is 5alpha-cholesta-8-en-3beta-ol bearing two additional methyl substituents at position 4. It has a role as a mouse metabolite. It is a 3beta-sterol, a cholestanoid and a tetracyclic triterpenoid.
91826545	0.26229838 8.462936 -3.8865426 -5.676283 1.4642425 -3.7348309 -7.398879 5.3496695 -5.981704 4.6152024 9.03432 -8.5349045 0.7998171 6.187996 3.3430924 -5.279298 3.7971838 2.1006927 -13.036042 4.9843364 -5.875226 -7.4233084 -3.6520314 -8.72278 -1.7304828 1.0901877 0.1591345 9.091129 -1.7925137 -8.794799 2.350991 -2.4283528 -0.5787345 6.412256 4.1013765 7.638608 -0.64955115 7.5883217 -0.99230933 -0.6188029 -4.0814404 -0.09014454 -1.0214605 -6.3326626 -1.4151618 -1.9141229 8.391255 -3.5947618 -1.5031849 8.508014 9.782955 0.15010858 5.2617817 6.261986 -1.3112042 -1.9419034 0.8937759 -3.5933175 -4.679137 -1.5797682 -0.7185679 -2.879755 0.30151933 4.7846613 -0.5030839 2.2144935 3.5151353 1.9401727 -3.0973303 4.5851116 0.9304124 -0.89807606 -4.99766 2.527929 -2.3634927 -1.405767 -4.2155666 9.162812 10.551368 10.009807 -3.1655045 -3.2164993 1.4760866 4.214972 0.074575305 -3.8790703 3.1607614 -2.453885 12.800334 -4.0815835 -1.2458365 -2.3720057 -1.7374623 0.21126688 -1.0856242 3.6354277 0.40768504 -1.2400913 -1.7201328 3.4975452 -0.7258625 -5.483055 -8.902461 -2.4969382 4.66315 1.3759687 0.17657988 -3.0798461 -0.5731263 5.168322 -7.3807535 -4.9479156 -7.46267 -2.0601761 9.848851 -3.3141804 0.7682949 5.2823663 2.4832306 8.996241 6.7127566 -0.5830626 -8.164532 -1.9772986 11.365522 -11.415971 11.068262 7.9440527 -2.7653217 5.514973 10.618259 -2.1076992 -11.534081 6.5128994 10.7050085 3.603846 -1.5923991 -4.3203907 6.908909 8.435754 -5.3442836 -2.4195554 -3.9687955 4.7120376 8.257809 -9.475812 -3.4923892 5.3694124 -9.617329 1.5508173 9.786556 -4.6825185 -15.372322 5.41156 -2.5362408 -2.3317304 8.332926 2.3011184 2.6252828 -8.42149 -4.997146 -1.1669534 -9.308764 -4.4560566 10.575528 -3.236503 12.432005 8.04893 -4.8579803 -3.5493388 0.26666394 0.9476476 8.339727 -2.4218812 -0.095213145 -3.6033232 8.735271 2.8510222 -9.379776 -1.4999325 5.0973725 -0.19863705 -7.818856 -0.9059333 3.8199773 1.6195252 -4.9130735 6.81087 0.04437682 0.3549978 3.5411878 1.7933322 -1.2051313 0.6492088 -5.194715 -2.300947 3.1754975 0.17727557 1.8754466 0.7645521 0.48201394 -10.931891 1.442885 6.1075163 2.007715 0.84097064 0.0033907443 -3.0168428 4.3664303 1.9517419 -1.6583397 10.329557 5.6240683 0.7284926 3.8913567 1.9692495 -1.312507 2.8941708 -0.7144719 -4.201985 1.8492512 -8.189392 -7.0204806 0.75123453 -11.415037 0.585496 7.1581526 -3.3905194 2.546432 -4.661153 0.9029273 8.941653 2.5437925 -4.7535825 0.41071868 1.1829469 0.59877515 -0.16266055 1.3086493 -2.0540028 -0.2460494 -6.497157 -4.1155486 -1.5831022 2.5188107 -4.001085 5.763248 -1.3086644 -5.341524 3.5510082 6.3669415 5.5920043 7.8343697 1.0216231 -5.314438 -2.6853342 7.6137056 -6.822967 0.052397057 -6.8617845 1.4215612 -6.5247507 -6.593585 1.9581727 -2.3206758 1.3955278 2.83603 0.9759486 6.035228 5.115802 2.8909218 -2.6216173 2.509171 7.1626697 15.516613 -2.0147552 3.4882765 2.18294 3.932709 -0.7272871 -11.347392 -8.943322 -3.7352524 9.129352 9.874671 -3.0507622 2.8473198 -1.6919401 8.382131 -0.21460772 1.9642506 1.348526 10.60391 -5.153998 4.553245 -11.056705 4.7309966 2.626633 0.2820729 7.9883432	BDA-366 is a member of the class of anthraquinone that is 1,4-diamino-9,10-anthraquinone in which the two amino groups are carrying 3-(diethylamino)-2-hydroxypropyl and (oxiran-2-yl)methyl substituents. It exhibits anti-cancer properties. It has a role as an antineoplastic agent and an apoptosis inducer. It is an anthraquinone, an epoxide, a tertiary amino compound, a secondary amino compound and a secondary alcohol. It derives from a 9,10-anthraquinone.
122164828	5.628843 4.8480554 -2.213647 -1.462162 -3.0708005 -11.842656 -5.6809206 -0.83081675 3.54427 9.23318 10.102306 -8.131308 -3.9306521 11.758965 4.887271 -1.3764172 7.883873 -3.8722277 -13.889567 10.314792 -11.464645 -8.492217 -8.243088 -2.1155725 -10.526768 -0.31413114 0.10541019 17.806448 -4.8429523 -4.471465 0.18380871 3.6317263 -3.2854815 9.349442 12.132609 1.4784161 -3.8613982 6.670496 -6.2383847 -2.1378355 -6.266324 3.0166838 12.691634 3.3932395 -3.4378912 -3.331982 7.311811 -4.080451 -3.750082 10.202421 5.870759 -2.0356236 9.023062 -0.10088606 1.3301965 9.539373 -2.9552698 9.10519 -3.4743564 -1.9344378 7.805899 -8.291394 -2.802999 11.421899 -8.611609 -1.1321771 3.1782403 4.0521717 5.346248 -3.4302208 -4.8020215 1.1737148 -2.9783828 -0.7727889 2.8281066 -8.618718 -6.647798 14.360085 6.693588 9.039668 -1.7369183 -2.9706948 -1.4453105 9.048875 2.0085404 -9.434098 1.2888496 -2.6281903 14.935165 -5.017675 4.895431 -3.729767 -7.196533 4.5477557 -2.110869 5.3785477 3.361517 -1.7221513 -4.370281 0.2924007 -3.2239602 -7.484884 -11.370747 3.0991013 6.6302924 4.5206165 -11.573758 -10.565648 -5.790559 8.408395 -15.692315 2.7347074 8.662301 -1.4198476 7.6385913 -5.1010776 -0.047531366 2.3355434 4.0280533 12.023415 6.026946 3.9923904 -6.9850783 -7.7624083 9.760496 -11.556366 14.135197 2.4587858 -5.7355227 8.451423 4.658254 -0.3702435 -8.786098 5.5448008 6.5716853 1.5970061 10.9911175 1.7505214 7.7251463 7.6710563 -9.78812 1.2593652 0.5515113 2.3018327 6.0004954 -3.5853763 -8.897998 8.984694 -4.0171432 -0.24736935 -0.5540805 -4.6380167 -0.7685398 -1.0013001 5.9506097 0.05406311 6.562603 3.1132116 8.012354 -2.2158737 -8.201768 1.3627694 -10.249227 -0.50380296 -12.236041 -3.7437584 12.528757 1.1698675 -6.6256557 -3.8109937 3.1573105 5.4129386 3.6471007 1.190784 -4.1099424 -0.80410796 3.8698502 12.570787 -2.8988674 0.7973505 -4.4358883 12.9952 -7.154812 1.1234443 6.578505 3.189421 1.1489589 -1.4155866 4.933022 3.886783 9.343885 10.220646 8.145871 -4.125566 3.0812142 -0.34913525 9.047642 1.4158257 1.5588759 3.2909043 2.1530406 -2.5514514 11.045023 10.117689 7.40459 9.357083 1.7335818 1.8217661 2.277533 10.35655 -2.6484628 -3.9497123 -8.802362 -5.0008707 2.2052875 4.4269953 2.3845115 -7.117219 -4.0610723 -0.29549688 1.8600742 -6.736167 -6.704403 1.9252918 2.4257982 -10.42143 -4.9916835 4.36674 1.5731828 9.383822 -0.44004396 3.0967035 5.7879333 2.2743487 2.117996 3.261623 7.1141562 2.2811396 -5.5100136 -8.780717 -6.310787 -3.0081542 -2.7107818 3.06656 -6.6567144 1.0928688 2.4851534 2.2316837 -4.6602364 -6.675253 1.4353914 2.8742275 -0.32723466 2.8108847 -2.6527483 8.054604 5.422327 -7.054675 1.104443 3.2304616 -5.3537555 1.8100605 -2.021275 0.69711554 -5.31325 -7.960132 0.7281205 -1.48331 5.420791 2.508024 -1.9867914 -4.758319 -5.5989475 9.581732 14.014739 -1.0936209 -0.91086555 -5.9342155 1.4264587 -9.303492 -10.860142 -5.7009134 -0.18594104 5.2556562 5.9056816 -12.069665 -8.853685 -3.5048606 14.57699 5.3062057 6.8893514 -5.766056 16.568892 -3.1349347 -3.6564329 -12.355615 -1.6349399 -3.6350424 5.6723733 5.7720594	5alpha-pregnane-3,20beta-diol disulfate is a steroid sulfate that is 5alpha-pregnane-3,20beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of a 5alpha-pregnane-3,20beta-diol disulfate anion and a 5alpha-pregnane-3,20beta-diol disulfate(2-).
5282608	1.7682521 2.7069535 0.17331606 -8.782641 1.5408711 -5.584994 -1.4970361 7.0735674 -5.889858 2.9905214 4.1286907 -11.521993 0.5212325 -3.5059297 -2.7268915 -4.8189936 -2.9927948 5.2647557 -9.438761 -1.0334692 -6.853438 -3.931327 -0.5398985 -15.894219 -2.5064104 9.169926 0.6637128 10.188432 -6.9360027 -5.4850454 1.3690672 -5.4295974 -0.68309724 7.379483 7.4835086 7.165449 -7.055299 16.15965 -3.8198726 9.109111 -2.744123 -10.501104 -0.8073311 -2.336707 -12.870693 -1.19744 -3.1967192 3.8527303 -0.34995222 8.128343 7.6048884 4.164523 6.3559 7.1718254 5.0289216 -8.584405 2.194094 -2.0264022 1.4366885 -4.0733724 -2.8434057 -13.530864 1.8403428 15.075124 6.4179215 0.6445238 -0.5314699 -0.075134814 3.0219212 -2.9672472 -0.4900163 -1.0902717 -5.593639 6.6258698 -2.6545122 -0.7797693 -0.9760207 6.451634 1.6994554 2.4668288 -8.008419 -1.8874867 -0.072735295 8.292907 2.938089 -1.2781262 3.535316 3.4709234 14.03206 -6.896082 1.8764626 8.025231 6.4711237 -1.467446 0.9640098 -0.8622606 0.5595021 0.084972814 4.7814903 9.718113 5.8589063 5.226789 -5.7069297 -0.7225022 -9.9304085 6.4091187 0.86015093 2.6114004 4.18969 10.405914 -5.1583524 6.956982 -9.570201 -1.7390037 0.73150325 -2.023243 -0.09933376 4.75756 5.964947 12.280286 12.390709 5.859593 -8.666595 0.14051554 2.894285 -16.108856 7.689551 12.193967 1.440668 5.2304034 14.47407 -9.283407 -4.5634956 3.8232183 6.472995 -3.6928337 5.539964 4.386852 16.431314 -2.0345254 -9.076106 1.5836055 0.22951607 6.2963114 12.333658 -18.2437 -7.17343 12.096631 -9.527156 1.3292141 3.4818835 -1.7735875 -8.281826 4.4175467 -6.169477 3.536282 6.4156623 11.984774 16.249605 -0.15670064 -10.679666 2.6626995 -6.501199 -9.229585 7.5932574 1.4954182 6.832149 11.186563 -4.6658716 7.597675 3.5799592 9.736418 -1.8081379 1.2863033 -3.3030436 -2.429543 15.054756 6.2607217 -16.264395 -16.512396 2.6501331 1.0632129 -5.1741385 2.0391216 9.001427 6.298279 -3.294308 1.5794965 6.184712 12.4131565 3.9590409 14.492565 -4.167137 -1.8451254 -1.3861747 1.1807332 0.94270885 9.049624 7.031975 1.6946785 -8.887632 -0.56821406 3.8895345 5.123642 1.123479 -10.45077 2.1344748 0.42768496 0.5570787 0.44040117 -4.1617284 -1.4384749 5.016548 -11.232947 0.86978793 -2.129691 -9.353955 -1.5528585 10.13557 -4.2026553 -4.4119353 6.0920987 -6.5490637 5.1528006 -21.527664 2.5628486 -5.348603 1.4373848 -8.958125 10.142772 -0.2961545 2.5438404 -8.129771 -5.12622 1.2005985 0.37306452 12.6358795 1.0173966 -4.3338146 1.9290459 -2.5984285 -3.378697 3.7730324 -2.3810222 3.8347986 3.8433022 3.1017723 -3.3107765 -5.5190105 7.3819613 7.358772 -1.871197 -2.3281057 3.169234 0.6777406 -3.4589334 6.7808466 -8.4784975 -8.235578 -4.420505 1.3240544 -6.806173 -0.7496413 -3.84658 5.828806 0.4019324 1.1290089 -8.67252 8.140586 -3.7940726 -6.8337264 -5.3069935 1.6085601 3.7035818 0.7316992 12.023233 -4.5387797 -4.231342 7.118646 -6.3209815 -7.9677305 -1.1713507 -3.1756475 -3.4554892 9.818766 4.0846863 0.88981396 0.5078182 7.7514467 6.5837345 10.444706 2.7509494 6.5073657 -0.79663277 2.4468637 -9.554586 6.8920507 -1.1631383 5.5210614 6.6104803	24-methylpentacosanoic acid is a methyl-branched fatty acid that is pentacosanoic acid substituted by a methyl group at position 24. It is a very long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It derives from a pentacosanoic acid.
54671989	6.2007933 3.8001018 2.37009 -5.384618 -9.048468 -5.1343746 -4.281681 -0.51764834 3.3335593 12.804728 10.397707 -8.540738 -2.0879254 13.309299 4.773184 -0.21319011 19.517223 -2.713764 -13.036766 6.6134825 -5.1646867 -15.741762 -10.099482 -2.681516 -11.505387 3.2440505 0.8134067 19.811172 -3.5512326 -9.550233 2.354148 0.6215132 -1.4606817 9.872242 13.783019 1.7059021 -1.1669788 9.594125 -6.3384175 3.033398 -7.994965 3.986526 18.853745 -5.5552773 -4.8944693 -1.269877 1.6337575 0.66146004 -5.0753736 7.4255624 8.343495 -7.6030617 6.660149 1.5045636 3.0187092 13.86339 0.39302143 10.860247 -1.0918782 -3.2633684 10.442141 -12.404434 -2.0971184 19.462992 -4.7692003 -5.9891653 3.4612064 2.2791414 4.5776124 -3.4492939 -6.179311 2.9694364 -11.654379 -0.17108406 5.379197 -4.506569 -0.057549775 14.330464 4.258012 6.101124 -5.329561 -3.2458436 -0.59571517 9.798992 5.5482154 -5.767588 4.4741406 -3.2925053 15.409672 -2.9852765 5.521448 -0.73837596 -3.0119982 4.2247553 0.4412455 7.8546844 1.1567085 5.1521325 -7.224159 -2.3211608 3.1007857 -10.017578 -7.031441 0.14592642 2.7678583 8.055563 -8.739639 -9.266259 -1.3129215 14.646984 -11.014186 5.4383426 -0.46477887 -3.447315 8.629096 -4.670348 -0.6146732 -2.2229216 5.691327 11.701033 4.8694158 5.5659685 -6.1539903 -2.8748808 10.203409 -15.773548 11.106377 5.4535627 -2.775184 13.432307 2.1834903 0.106615044 -14.837523 4.552077 13.063006 6.1335034 4.0254354 5.171454 18.989162 8.932306 -12.212827 1.119298 3.3504298 6.965262 6.555045 -17.491203 -11.284981 8.304507 -7.3021255 2.8379521 -6.2068644 -3.5588994 -10.843553 5.628414 5.5685225 1.358804 7.406583 10.467736 14.8083 -4.8097606 -7.212352 2.4927566 -8.7234 -6.365916 -13.535589 1.3712765 15.408737 6.0423083 -9.2783 -2.5437012 6.2942696 10.261118 -0.16318731 0.35894457 -2.770483 -4.708761 5.133794 11.219896 -6.5828333 0.07056798 -3.8875437 2.5554223 -10.289281 1.6236752 9.077988 1.0962679 -8.076044 4.5819106 1.8255455 1.7439712 10.895721 8.72252 6.318709 -7.8375735 6.379565 2.9805095 11.550516 -2.193265 3.6065137 3.6126008 0.30899394 3.0040288 8.7979965 12.871432 2.111698 3.323313 7.5189323 -0.8448644 4.3869576 8.357989 2.2592692 0.15032199 -8.464151 -10.357036 5.656201 1.288998 -2.7317376 -2.4768512 6.274826 5.811712 6.9003716 -3.9000483 -8.332717 2.29186 -5.294067 -11.559154 -3.708892 7.6049895 2.854102 8.207374 -0.37166366 2.6509855 3.1920912 -7.4615884 2.9297075 4.973302 6.487214 -0.00676167 -6.1619325 -14.548356 -3.9305377 2.922352 -5.6933546 1.2351071 -5.952544 -2.382854 -1.460427 6.469158 -6.255724 -4.7529125 3.9475203 4.2989793 -2.3175583 1.2396984 0.8777933 8.185334 5.6716924 -6.9223065 1.7170519 -0.9712797 -10.294591 -0.16977283 -6.141825 -0.37878776 -1.974448 -7.2207885 5.1091337 -2.1102588 7.171006 -6.497356 -0.42973518 0.26581538 -3.6303158 14.653541 10.532012 0.9089549 -6.5067067 3.2249253 -3.105701 -5.7509956 -15.639228 -2.4092774 -4.8968534 -0.9903269 2.9729574 -7.7271423 -12.494448 -0.5777463 14.332672 6.554349 11.587915 -2.0192082 20.225538 3.593494 -6.0311565 -18.61804 1.6090078 -1.6995779 8.078154 9.493343	Methyl 4,23,29-trihydroxy-3,4-seco-olean-12-en-3-oate-28-oic acid is a tetracyclic triterpenoid with a seco-oleanane type skeleton isolated from the stem barks of Kalopanax pictus. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a tetracyclic triterpenoid, a hydroxy monocarboxylic acid and a methyl ester.
118796904	1.4737651 2.4307947 -2.53881 1.6083874 -1.3857359 2.1543376 0.653105 -1.675429 -0.12986323 0.19457841 1.9456973 -1.6051381 -0.52458555 0.152691 -0.8628243 -1.6133926 -0.19867748 -1.3594325 -1.7179742 2.3794537 -1.7217692 2.3750558 -0.66280955 1.4217803 -1.2630088 0.6724849 -1.0860581 -0.28332704 1.2306715 -1.063401 -1.2002602 -0.96338373 1.5234826 1.80833 1.0447943 -0.56533444 0.85400593 1.6200587 1.4764649 2.6841772 -1.7363986 -2.2513835 -1.7918966 -0.6915801 0.47958517 0.34775686 2.6773283 -4.9013133 -2.28589 -1.9762917 1.4706922 0.67978495 2.484362 1.4838039 3.0284214 3.2023067 -0.83432335 0.067315325 -2.5274162 -0.30671442 3.2177782 -0.7449697 0.3233917 1.7666808 -1.0197453 1.1743927 0.8885217 3.7438502 -1.694922 0.7402975 0.3467058 -0.037378192 -2.0625298 -1.456625 1.1964481 -0.64971995 1.6547637 -0.11475119 3.8073516 2.2073593 0.24733576 -1.6611602 -2.0117898 1.6193392 -1.1937385 -3.3493025 1.1915811 2.1029115 2.3937302 1.4070234 -0.3839512 -1.8841991 -1.383625 0.13390279 -2.9829314 2.6806612 1.8056179 -0.62603587 0.06817545 0.31987458 3.8881955 -1.6027342 -3.0134985 0.08822604 -0.27056208 -1.1997089 1.4943626 2.722951 0.48859185 -0.49098742 -0.85857046 1.4525586 2.787458 -0.24243999 1.052608 0.8619578 -0.6591268 -2.091208 -1.3491632 -0.8046784 1.1654739 -2.216898 -2.1457932 0.22905627 -1.8313875 0.68502676 0.7033322 0.016242199 -0.58744746 0.7583652 0.51382256 -0.33263734 -1.3120983 0.554336 1.2724615 -0.37269738 3.6295547 -0.11498431 0.8553816 -1.2026689 0.11654049 0.5870357 -0.10731302 -0.8150217 0.970268 0.05159381 -1.5818132 1.9618598 0.561878 -0.012238383 0.8512131 -1.3367656 -1.3904616 -0.046373375 -0.6295387 1.6400523 3.1813226 0.25651902 -2.7285497 1.7622155 0.8811746 -0.7267659 -2.5214472 1.6881588 0.9288183 -2.9239848 3.549087 1.1673031 -1.5776746 0.18780321 -0.83651197 -1.3001233 1.4332595 0.18641743 1.0957559 -0.7528067 1.2641667 -0.0170466 0.82484865 -0.85524106 0.32748204 0.81496704 0.048664607 -2.7573886 0.024125313 1.0344439 -2.6904614 1.8620113 3.5322542 -0.4925279 2.1109254 2.5037014 0.02280747 1.2709497 -1.4324057 0.7139724 2.95098 -1.2475549 0.9326012 1.0280808 0.118225366 -2.3870215 1.8916882 2.0629632 0.7166952 0.02118145 0.57492805 0.55387974 1.1537784 2.8888183 -2.0420098 2.690694 1.6058755 -0.056843624 2.0686824 -0.20023887 -1.702927 1.4837497 0.15665883 1.338429 1.0904788 -5.7718973 0.834574 1.9013231 -0.9858705 -2.4964943 -0.1491662 -3.5550923 2.9182065 -0.51675946 4.0335712 3.1523795 1.6501383 2.9152322 1.220065 1.326032 0.22033781 1.4002415 -0.1176639 1.7787269 1.3582904 -3.7852256 -2.8385644 2.4011219 -1.7071697 -2.2370458 1.9689149 0.41388303 -3.7161791 -2.5452232 0.07963657 0.7934457 2.410267 3.4098983 -0.06477024 0.67156416 0.47921735 -1.3486953 2.309836 0.8628607 0.7908273 1.3756028 1.5504276 0.4516877 0.32562432 -1.7170336 0.28504345 -0.92744935 1.7125316 0.90640235 1.1796033 0.77396905 1.8997765 1.4421272 3.7852612 -3.4031522 1.9935031 0.9145714 -1.7434257 -0.57742435 -1.3586984 -3.4823895 -3.702919 2.0077097 2.658531 -3.154125 -1.0425053 -0.0034673885 -1.9387714 -0.3615417 2.230717 -3.526974 2.7544954 -3.232469 0.85724425 -2.3240457 -1.8113791 2.6032126 3.047635 -1.9865369	Copper(II) chloride pentahydrate is a hydrate that is the pentahydrate form of copper(II) chloride. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is a halide mineral and a hydrate. It contains a copper(II) chloride.
57403927	3.8308315 17.397587 7.8978753 -11.449016 1.8921919 -25.32363 -6.8789086 5.6864433 -1.5897183 10.591206 13.804002 -15.8370905 -2.9468722 2.9282026 2.9409568 -8.311048 6.3369317 5.1258526 -37.15323 9.4045515 -10.110035 -15.083 -6.1011567 -23.004663 -14.739678 13.214113 2.4786923 20.452127 -8.082088 -14.705582 2.9074545 -10.287878 -2.0928295 15.542018 30.441513 10.479968 -9.3833 29.091488 0.20546803 11.186041 -11.865706 -12.60662 -4.0943947 -4.0221176 -18.834742 1.1630307 -3.6993484 10.715662 -3.692689 27.488684 19.59356 6.2082076 18.089174 9.117988 19.918737 -10.719538 -2.2126806 5.758354 -2.531241 -6.7834196 0.22851679 -24.096231 0.39442116 25.77682 4.2230186 1.0431914 3.940228 1.1958265 7.7130594 -14.553405 2.771596 1.4807746 -14.478373 12.40962 -2.461834 -2.0144014 -16.714586 22.298065 2.260257 5.9801207 -16.216398 -7.123827 -1.7777596 16.121237 8.251951 -1.1585386 11.317749 6.635213 26.40658 -17.060986 4.282787 7.6083984 11.889263 -1.3403933 -1.6081085 -6.2281346 10.061831 2.6936414 8.357441 7.86805 16.173298 5.224522 -19.300991 -1.5565522 -8.588085 12.695858 2.5769 2.2577283 7.66494 18.387453 -12.413749 10.983061 -12.363052 -7.1494102 12.563602 -5.0646 -11.762598 12.492392 19.734947 20.206797 29.670893 5.7556233 -15.012233 -3.9392786 15.128739 -45.27994 26.688227 27.47096 -10.702744 21.496782 18.308718 -9.821784 -15.604409 18.606796 31.606861 -0.68824774 12.158819 2.2432072 32.763268 13.864914 -16.373295 1.4920648 4.7453985 9.978112 36.18601 -31.953249 -14.272729 31.035223 -24.35271 3.0839334 12.00902 2.2881513 -21.00239 7.097226 -8.783637 11.667647 21.230124 25.614288 41.772648 -7.5455737 -32.96502 7.199862 -13.515962 -12.746686 19.547094 0.20779435 31.949902 22.934025 -15.332485 12.731625 12.886511 22.801533 3.522171 1.1115322 -5.122558 1.7869375 32.9497 16.314886 -20.728094 -18.069294 -6.840982 5.3800325 -16.603218 1.8270526 13.947155 3.4564586 -1.4842452 -6.33257 10.348935 12.626401 8.880935 26.236498 -0.06103143 3.5682127 2.1315837 10.175355 6.967398 12.281579 10.8704605 5.548162 -8.311156 -0.7135131 9.847106 14.7205715 8.992528 -12.900755 -1.1659718 -2.327065 0.741059 6.6982055 -6.3162 -1.7959404 4.332914 -19.965641 -2.4142148 4.404218 -8.511821 -6.3892565 19.555906 -11.969913 -8.193674 11.684943 -10.821679 15.47259 -34.03985 -1.6268263 -19.277636 1.2669734 -6.5721707 13.74256 6.0231967 5.7757616 -4.3401847 -9.381728 1.4106464 2.8731103 31.157738 -1.5449296 -21.62224 -7.925542 -5.93076 -6.5406055 4.2342014 -5.997398 10.765007 8.565663 2.31543 -8.505979 -7.8407273 15.353197 14.528657 2.5420384 -7.720456 6.159741 11.687123 1.0853096 12.92804 -22.732656 -19.200474 -5.302859 -0.74328786 -14.092367 -0.12332803 -8.417278 10.863276 -3.7376828 10.113882 -6.4292583 20.40886 -6.9799366 -9.539667 -4.399709 2.648387 4.9219055 12.753678 35.031185 -6.2107024 -10.581642 20.001238 -2.3504992 -8.108107 -0.44897738 -4.922262 -1.6555587 22.523344 4.2742596 -1.477799 -10.643995 20.723614 13.789421 15.369826 0.07508896 25.558699 -2.077702 12.396479 -19.765608 6.2914767 -3.7179413 11.163917 10.80765	1-(9Z,12Z,15Z-octadecatrienoyl)-2-hexadecanoyl-3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol is a 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and hexadecanoyl respectively. It has a role as a Brassica napus metabolite. It derives from an alpha-linolenic acid and a hexadecanoic acid.
70678709	-1.0556391 4.2905793 -0.9517339 -3.4013472 -2.3868947 -3.73497 -3.8556495 2.360352 -0.88253164 1.6038849 3.672595 -4.952719 0.16314352 6.1091685 1.6290383 -3.2788196 2.039865 2.4552293 -6.236443 1.2330705 -2.5861018 -3.3585901 -0.83502734 -4.0533133 -0.24029419 -0.545678 -0.5658903 5.1434116 -2.2855635 -4.5160046 -1.9884193 -0.43843654 1.0468899 1.4494045 1.9844239 4.125394 -0.48157573 1.5008495 -0.80666035 0.8745026 -0.85162723 -1.406883 1.0884848 -4.6138544 -0.9614978 -0.31611025 4.480874 -1.863088 -0.72244734 1.2284962 4.9251776 0.2074396 1.4432433 3.883811 -2.407403 -0.28971234 -2.1493244 -4.420558 -1.9741733 -0.117611974 -1.5818359 0.2541131 -2.6930873 0.06745818 -1.2755333 1.7873038 1.0280862 2.8893626 -2.3131878 3.3532124 1.7393689 0.8053665 -1.9129224 -0.7103063 -1.7161666 -3.0424042 -3.5498576 6.332069 5.716995 6.49034 0.26724803 -3.5485725 0.72936136 0.9295552 -1.213329 0.23175639 1.3997604 -1.3441917 5.7397256 -2.6240947 -1.1438966 -3.0891047 -0.3687662 -0.9280916 -0.81400084 1.9880424 1.7831787 0.28285322 -2.9062557 1.2118983 -1.3411033 -3.4269605 -5.907525 -2.3109663 3.241584 -0.25209183 0.9323847 -1.2482066 1.2018747 0.34072915 -2.5679028 -2.7848551 -3.118024 -2.3566399 4.9817724 -1.460221 1.2551436 -1.2816026 1.7344993 5.452054 3.9511652 -1.3160374 -5.258048 -0.59732676 4.951249 -4.6224713 4.544937 3.09083 0.014508046 1.047531 4.6079035 -0.81997997 -5.3171244 -0.31623372 7.8593554 3.4948804 0.4688857 -2.888567 3.3047814 5.948954 -3.8838298 -0.1604745 -2.5056708 2.9034941 6.459 -4.160968 -3.2800474 1.6147707 -3.7087808 0.8587517 7.2860723 -3.2804718 -11.151312 1.496159 -1.0868849 -0.42526245 4.462831 1.1086531 -0.19119562 -4.8237553 -0.8042916 1.8832531 -3.1980526 -1.8753662 4.615178 -2.5802226 6.772515 2.4968376 -1.7366941 -1.5827571 0.22688591 -0.02631794 3.4081578 -2.0438218 -0.26648024 -2.3200097 4.6598907 1.1085329 -2.3045037 0.91405904 3.3934898 -1.780581 -5.44909 -2.7441964 0.18822986 -1.2024447 -4.574955 5.5477314 -0.43685648 -1.1246884 2.964413 2.7216387 0.43911234 -0.19473751 -4.901158 -1.178667 3.4867163 -1.236176 -0.6012963 0.23671976 -0.7129167 -7.4416475 1.5327346 4.1756315 0.66825235 1.5845551 0.38768035 -3.3011768 4.3532176 0.8055908 0.098495305 7.1000504 1.9760401 1.6315426 3.132726 -1.0603913 -1.3536179 3.0119355 0.9722932 -1.5863421 0.65637827 -5.4872875 -2.5785592 0.38776714 -5.7439704 -0.93422854 5.5256357 -2.872697 1.9602991 -5.0495567 2.100431 5.1093965 2.82952 -1.9250197 -0.900354 -1.6551098 -0.6361734 -0.47408384 2.3197813 -1.0589296 -0.6626527 -6.6784124 -5.667455 -0.24345744 1.4938306 -2.993358 3.6836748 0.19424558 -2.1948595 0.4411866 3.4814048 3.4602258 2.580771 -0.5826569 -1.1034899 -1.3539346 3.6594048 -3.7411973 1.0273792 -4.6256337 0.42380685 -5.102074 -3.7710226 2.9999979 -2.0884075 0.42197955 1.9515171 1.5818338 0.91328454 1.668225 1.7777303 -0.22313161 2.139347 7.6275887 7.2038345 1.1499616 3.6702657 2.0280986 0.0055622905 -2.2973459 -6.093073 -5.3701835 -4.4236655 3.5482368 5.2945547 -3.640011 1.1332852 -0.30745447 5.6476088 1.6170235 1.045855 2.0350714 5.4083643 -2.0821378 2.0025637 -4.7320538 2.4529314 1.080619 2.4103858 5.2924476	Balsaminolate is an organic sodium salt which is the monosodium salt of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is isolated from the aerial parts of Impatiens balsamina and acts as a selective inhibitor of cyclooxygenase 2 (COX-2) enzyme. It has a role as a metabolite and a cyclooxygenase 2 inhibitor. It contains a 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate.
135398663	0.2717824 9.461566 -3.0123432 0.8093319 2.1446736 -11.3653345 -7.597866 4.615161 6.9483767 2.5332692 5.08196 -8.092474 -3.870681 13.2272625 3.5443723 -2.6569514 2.3540747 0.07847537 -16.185043 5.607264 -6.462851 -6.0336337 -14.211181 -2.7060351 -6.8862476 2.126997 -2.933654 4.3490334 2.59565 -5.672278 4.4688983 -1.7697842 4.7971125 5.437711 12.03359 -1.3601954 2.0012803 4.625436 1.6528397 -5.911002 -6.0157843 -0.16067128 0.2966836 0.577505 -6.124219 -1.4791048 4.4071727 0.50079334 -1.8468565 4.3948007 9.004977 -4.2976665 6.023547 5.8218403 5.929379 -2.2035134 -2.250667 -0.89680505 -5.963457 -1.6351656 1.753509 -4.35247 1.8965799 5.814213 -5.268185 -1.3959482 2.5169127 4.8583417 -0.061759397 -2.318398 1.0294888 -0.37600008 -3.1366577 -0.68684304 -0.103267774 1.7942398 -6.7059584 4.50628 3.7189744 2.9833417 -3.2277834 -5.174099 3.8337545 6.237883 -3.4649885 -1.2328742 7.651763 0.23595127 3.7171006 -5.3344617 -1.0456355 -2.2456675 1.3678039 -2.351798 -6.2168856 -1.5312264 2.9620657 -1.9589272 -1.7360094 -2.724509 1.7683816 0.69919807 -10.481975 -0.48096597 9.26331 0.70264244 4.648465 1.714665 0.14132735 4.430406 -3.0477474 -0.65893734 1.5178077 -2.7163265 11.215657 -4.901794 -1.390607 0.7168598 12.910362 7.0983496 6.917311 0.34906593 -11.966766 -2.2571766 7.9360228 -9.241663 13.098878 3.958768 -2.6252744 6.3702106 -0.34514812 3.402256 -8.927439 6.463012 16.85207 2.400298 7.101647 -1.7394524 9.574444 11.430603 4.814672 -4.022345 7.1204095 7.816659 8.363744 0.16892901 -2.8313832 11.3123455 -11.676764 -2.384855 6.2225833 1.9445207 -12.094519 -0.7886919 0.612165 -0.7174733 10.28829 4.56342 4.9576063 -5.0620933 -5.139801 -0.49122304 -9.896125 -1.8400987 4.0171123 -8.1224575 15.788344 4.235314 -5.1768312 -3.7725945 0.2231358 -1.430541 7.620393 -6.286021 1.2423202 -1.0608854 3.7132907 0.63234437 2.959649 5.4834733 -3.7090192 0.23787588 -2.3724694 -2.4923847 5.378058 -3.2609668 0.46447784 -3.4221556 2.2146504 -4.9267077 10.04912 -1.3325489 -2.622219 1.0885737 -4.800805 3.3431096 -1.2532855 -4.2101736 1.4041766 -1.0008991 3.307342 -3.0694785 2.8958623 8.42609 3.9244266 1.5424734 3.4982326 -5.887328 4.854477 4.3358436 3.9449043 1.8164959 -0.923892 2.735559 0.21765396 6.6162977 2.970039 3.9562428 -0.28388876 -4.5698237 0.24213758 -13.520907 -4.0531087 0.7562846 -3.2770164 -6.336433 -2.7933507 -6.777234 2.1228173 -3.409854 -2.6245441 1.5590111 2.1215234 4.4506497 -0.07411966 -0.5536512 4.186662 2.2231386 -2.0355527 -2.2088146 1.8121842 -10.1497135 -9.484475 -0.23730549 4.081427 -1.7647512 4.8598046 -2.623692 -4.582041 -4.3120294 9.386445 4.466005 3.1973088 4.6012244 1.4922379 5.9829035 2.2303777 -11.478119 -5.5814795 -2.956214 -4.493817 -2.304081 -2.0511973 3.1490965 -3.5087917 -3.5584898 1.6877326 1.3325543 3.970211 1.4306397 1.4231591 1.7495711 3.1363914 1.9025466 12.469097 1.7816479 6.1781583 -0.30717412 -2.8581538 2.2217944 0.07891618 -5.2280965 -1.484966 2.4614 4.4996243 -7.291045 -7.685562 -6.1122375 3.8086193 -1.7893838 2.6483598 -1.0905077 9.831937 -4.1242204 2.0462122 -6.4840274 -0.47335446 -3.047633 1.6684226 1.073445	3',5'-cyclic IMP is a 3',5'-cyclic purine nucleotide having hypoxanthine as the nucleobase. It has a role as a mammalian metabolite and a Saccharomyces cerevisiae metabolite. It is a nucleoside 3',5'-cyclic phosphate and a 3',5'-cyclic purine nucleotide. It derives from an inosine. It is a conjugate acid of a 3',5'-cyclic IMP(1-).
5460069	0.2268379 1.8664563 1.0468446 -3.0873864 -1.8585682 -5.082449 -0.14576222 2.246949 -2.274801 2.0973897 3.3486302 -2.0256822 0.08211293 -1.074473 -1.4012678 -2.6986885 -0.2061561 -0.7783371 -3.160545 1.5499096 -4.7599344 -4.434821 -2.2961335 -3.0162904 -1.7816492 0.85392094 2.8487055 2.4400105 -0.59874916 -3.966796 -1.7996285 -4.2729397 -0.1501708 2.4781172 3.187771 2.8545103 0.48647526 2.5777497 0.3129218 6.0846252 -2.214802 -1.7534962 0.61459357 0.6713779 -2.9767919 1.4880005 0.9151696 -0.04719093 -1.9796178 1.9609454 4.827348 0.8117071 2.374579 1.9728714 2.7481353 0.68123424 1.3711323 -0.36238366 -1.5535165 0.35525668 1.1488287 -0.42685443 1.4225906 0.77711654 -2.6709032 2.7174492 2.797387 1.2092705 1.8814924 -2.2519941 1.9367999 2.719861 -3.5812438 -0.8135245 -3.6178844 -0.30682334 -2.6513257 -0.8234243 -0.46269143 2.6173098 -3.7268274 -3.9579773 -1.1748341 1.2866088 1.9782517 -2.5162976 -1.9152766 2.5966558 -0.48691413 1.4297456 -1.4221312 1.6626173 -1.0311139 2.2170324 -2.3642614 0.84262997 0.5616582 -1.1144578 -2.0015576 -0.7197391 1.9374604 -0.55617297 -2.10089 -2.764132 -1.9189373 -1.5650189 -1.4004688 -1.300833 0.2934813 1.2508448 -3.1910038 -1.9623374 -2.8312774 0.4630291 1.1716927 -1.041057 1.9085258 1.2511123 1.6495534 1.656501 3.263302 -1.2619926 -1.3883212 -2.0801535 0.5462798 -3.0304956 4.632814 4.053788 -1.0785873 -0.27487144 3.564445 0.054187417 -3.3113241 2.5920193 1.5084901 0.09766705 -0.064657986 -2.4527543 5.9765615 0.1612213 0.5050741 -1.1643414 0.004627727 4.2283525 4.016704 -3.2350063 0.39435872 2.6704023 -0.6779027 -0.33331776 0.7815565 0.29357368 -3.291269 -0.8449058 0.68583286 -0.2765028 3.8609104 0.3004027 2.3562799 -0.7535983 -5.407031 2.12789 -0.47561342 -2.905419 1.2893348 -4.3464046 3.1960213 2.2008405 -2.925268 0.45126218 -0.67989975 2.61316 1.1735578 0.77447766 0.45831367 -1.355868 3.6098151 2.8650012 -0.9552465 -5.019209 3.6024613 -0.9831174 -2.397827 1.6887525 0.6455055 -1.1280068 -2.7752297 0.9913745 1.5893714 2.0038133 4.623758 4.2509966 1.2661577 -0.1805832 -3.1333685 1.2211021 2.058069 1.0226454 0.4787781 -1.1967881 -4.092826 -1.363441 1.6546878 3.7402802 -0.671115 -0.41544545 2.3622534 1.6632341 2.7960324 2.1211252 -0.5564474 -0.5410371 0.46564376 -0.7270856 1.7700574 -0.9648939 -2.7078905 -2.149078 0.78767216 0.4096177 0.079747885 2.3430111 -2.7758207 1.9678769 -3.702128 0.08656779 -0.016785786 0.871216 -3.2239642 1.1696982 -0.6632033 1.2242162 -2.773549 -0.63023436 1.8927628 -0.39787725 2.4763658 -2.1083872 -0.86594176 0.46738642 2.1502392 0.3976319 -0.8403459 -1.8029661 2.5566363 -1.3450661 -0.6983599 1.8182523 -2.4499063 0.5937949 3.8663318 2.1063843 -0.24173239 2.256823 -1.3013495 -0.59993684 4.038264 -2.2825003 1.46691 -0.5609528 1.6416216 -2.6438215 0.540757 -1.7069635 -0.8503477 1.5057138 1.5308797 1.0882777 3.7378075 -0.8471437 -1.1836215 0.64779866 3.5997274 3.7842684 2.3683393 -0.43194628 2.4418318 -0.024698734 -1.5723279 -0.9931177 -3.6660004 -0.0042065084 -1.6931319 0.14526586 3.212742 -0.29870582 0.92431 -0.48793727 1.246941 -0.23162706 5.990015 0.3148299 1.9772458 -2.2331004 -1.3559743 -2.1877737 -1.3299307 0.31934243 3.6054616 0.8371644	N-formyl-L-aspartate(2-) is a doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-aspartic acid. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-aspartate(2-). It is a conjugate base of a N-formyl-L-aspartic acid.
63013	0.66507876 4.0372043 -2.0238361 -1.4626402 -0.98689765 -1.2796975 -5.113035 0.46158302 -4.485521 4.4653707 6.122847 -5.1296644 -0.0632474 7.647923 3.6843672 0.39897516 5.2968235 -0.21491212 -7.3490567 4.300496 -2.5764215 -2.4287293 -3.3897853 -2.7016096 -2.045783 1.5292408 -1.6225846 7.836463 -0.07692351 -6.0128326 2.5474932 0.75220126 -0.60123104 5.0072618 4.824473 -0.2528982 -0.99983627 5.2151847 -1.388918 -2.0838597 -4.1527834 2.311702 5.201204 -4.412925 0.5984005 -1.9368644 3.9130685 -4.3633537 -0.73316455 2.5207627 4.454473 -4.1742406 2.505345 -0.21362066 -0.54341674 3.711942 -1.6923043 0.72081447 -3.7836313 -0.81224096 -0.18284813 -1.6846576 -1.1699322 8.787023 -1.0149224 -0.6887579 -0.35455307 -0.7192722 0.20090994 -0.16520621 -2.406745 0.7767305 -2.360235 1.3104492 1.0288055 -1.578256 -0.68538636 8.245879 4.9614997 5.345919 -1.0684689 -1.5119765 -0.397 3.4234965 1.8519173 -3.1250658 2.668453 -3.2552779 9.564393 -2.9987152 0.6757861 -2.4749959 -2.3290262 0.6097962 -0.51287913 3.7209911 -2.541253 0.07459818 -1.1147064 0.111599535 -0.7359933 -6.6430926 -4.4672136 -0.01603353 3.097095 4.057414 -1.0372107 -6.4394865 -2.0910442 3.6405187 -3.969414 -0.70839363 -2.2355244 -2.5859172 6.829163 -3.1882465 1.4201764 1.5417291 0.1354111 4.526132 0.7708696 1.6294055 -2.9409251 0.71640325 6.275561 -8.458191 5.519076 3.5041418 -0.3212608 4.443703 3.8167825 0.26422042 -9.558064 3.4323044 6.605967 3.497469 1.1527973 -1.1854169 2.658154 3.406673 -3.7099051 0.7612791 -0.63613874 1.234798 2.7369096 -4.19434 -2.3210754 2.658581 -3.9340093 2.3331022 2.2064466 -2.5338426 -7.5308557 3.3804467 -0.879037 -1.1748209 2.6296737 -0.015624955 3.2492387 -5.4135594 -2.461432 -0.52393997 -6.3620577 -1.9318817 0.49856913 -2.6030002 8.604216 5.920659 -1.9356763 -1.4953958 0.26016378 1.3948424 3.525237 0.45408127 0.9158198 -3.255754 1.0533557 2.431433 -6.9556675 1.1000485 2.1110432 0.7269754 -6.030491 -0.47718513 4.441605 -1.3187671 -3.7278216 3.3879752 -2.9553616 0.51108277 5.151983 0.5489617 1.9836557 -1.7759826 -0.8797603 -1.2208481 3.3227978 -1.312771 0.37047607 2.9340906 4.528471 -3.2399004 2.201057 2.19863 3.2292433 1.2687881 0.96450657 0.4180922 0.8348033 4.349324 -0.8170574 2.6264083 1.3797113 -2.42318 5.19414 1.2507402 -0.4358368 1.3809408 -0.7995732 0.56820315 3.6296408 -6.450752 -3.4849138 -2.568188 -3.1428368 -3.007914 2.13555 -1.7775139 0.47954008 -0.13078158 0.79864156 3.1868916 1.9121912 -1.3745624 -0.6820271 3.3811865 -3.033219 0.40221086 -0.59385437 -3.5721276 -1.31492 -2.7634816 -3.3835542 0.9964032 -4.917907 -1.5733339 1.5662553 1.8771344 -3.708923 -0.22463042 2.1957855 2.1565957 4.115544 2.3899405 -2.1052182 1.8227644 2.9374714 -4.3411345 1.0131041 -3.9104533 -3.2861755 0.16896966 -4.6500087 1.4142137 -4.5696554 -1.0983003 -0.3441075 -1.6679082 3.0365052 4.526202 -0.055310547 -3.477919 -0.848195 6.7761197 8.217979 -5.0627165 -1.3796308 2.9292064 -0.9319182 -4.3931046 -9.425958 -6.704006 -5.356977 4.6427608 1.5172634 -4.2603846 1.3771516 -2.038148 5.1887994 2.3453913 0.8920309 -0.72710353 7.7831964 -0.28550094 -0.0539666 -6.963873 1.7808363 0.32877898 2.0235877 5.022866	(R,R)-tramadol hydrochloride is a hydrochloride resulting from the reaction of (R,R)-tramadol with 1 molar equivalent of hydrogen chloride; the (R,R)-enantiomer of the racemic opioid analgesic tramadol hydrochloride, it exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a nicotinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist and a serotonin uptake inhibitor. It contains a (R,R)-tramadol(1+). It is an enantiomer of a (S,S)-tramadol hydrochloride.
91972205	2.6355493 5.5171037 0.069013596 -3.2291965 -1.0161489 -4.124392 -3.2213073 1.7370683 -4.7244434 3.274407 4.7198634 -4.012786 2.1985831 1.8648111 1.1071429 -2.4050589 3.2678134 1.6053909 -8.027592 2.9029882 -1.9687228 -3.497403 0.10181458 -4.79849 -3.126224 1.1591985 2.9985433 6.008481 -3.0399895 -4.39781 -0.30537564 -1.9756165 -1.9976048 3.520554 6.453141 4.3474574 0.05328952 3.147519 -0.09209816 2.6101723 0.01034525 -1.5020944 -0.14382708 0.09401707 -4.269834 2.2323685 -0.046434194 0.6905519 -0.9252372 1.5278394 3.5304573 3.183208 2.3593993 2.8569138 -0.20455839 -1.6577364 -0.64915425 0.7589512 1.0106486 -3.200204 1.0754421 -4.42434 0.85443914 4.9897175 0.31168333 0.76779634 2.0845938 -0.19587088 2.1397169 -3.377518 3.3351595 0.15911254 -3.8941574 0.3832958 -1.1722237 0.9089324 -3.083604 3.5552182 1.8190204 2.3110712 -2.5883672 -0.050612196 0.64434713 5.4831576 0.90574867 -2.3735695 -1.9756792 -0.5180807 5.1053233 -2.3197002 1.3682264 1.0048409 2.8046794 -0.11198416 -0.42576998 1.6815691 -0.7460319 -0.22855575 -0.49931732 0.47283554 2.3044417 -0.34593034 -3.2731457 -2.0921395 -1.9269155 2.5418806 -2.4509368 1.5575562 0.81728065 2.6271117 -3.0328753 -0.8878044 -5.5736227 -2.6888373 -0.73035455 -0.34138462 -3.0603368 4.467816 2.5338829 4.6561184 5.0574417 0.024129935 1.1999202 0.46899453 3.1638315 -7.0022545 4.794655 5.778939 -2.9083407 3.0570517 4.5821047 -1.2981203 -2.8841982 1.5395525 4.110839 -3.2261443 0.19416337 0.24349664 7.21535 1.89281 -1.2701964 0.27095395 0.6764841 2.7976463 4.6439166 -7.329011 -2.12812 3.3908381 -2.902004 -0.39475346 -1.176425 -1.5136596 -5.561419 2.2409184 0.51819134 -0.75580347 0.6608554 4.5246463 6.507632 -1.2574675 -5.691238 3.4968214 0.26151556 -2.5986972 3.5617056 -0.7665545 3.5486422 4.2499204 -1.6728053 2.1523132 -0.41573837 5.6881766 0.40484408 1.8089414 -1.9008291 2.207015 6.5558653 2.6876225 -2.6848838 -3.3012304 1.3318361 0.07783125 -4.9167013 -0.12041152 3.3204675 2.0388389 -3.3183308 -1.0183117 2.0716412 3.1188564 2.561406 5.883621 1.211327 -1.902119 2.2371883 2.9372985 4.36475 1.0948433 3.1820536 0.45912492 0.49447253 1.0237994 0.2547312 0.3114478 0.65503263 -1.2756828 1.0135022 -2.6357303 3.1509304 -0.26991126 0.08961409 1.7212015 3.2326138 -3.1998382 2.648037 -1.8872759 -0.27889952 -3.5616953 2.9585018 -1.8172305 -1.4686242 4.512317 -2.142134 3.0578806 -6.7069173 1.9244142 -3.8970644 1.1832001 -1.7327791 2.6660929 2.1108794 1.3881872 0.5002832 -1.8837624 1.9723041 -1.4550622 2.4433718 -2.0151582 -3.8460925 -4.7521544 -2.0226536 -0.36114836 1.0191922 -1.9678916 1.3549498 2.0499256 -1.9464852 -0.15439345 -3.0331595 3.2248096 4.2871766 1.248054 -0.46402022 1.4582261 0.8904627 -3.07673 5.2115726 -0.41122085 -3.5077229 -2.0411038 2.6942222 -3.2804623 -2.1524885 -2.1414952 0.8352274 2.7166758 4.695403 -1.2832534 3.812547 -1.1159916 -1.063884 -1.2891481 0.25613904 1.1427696 0.70416075 4.6168475 -0.67369944 1.0942494 2.4087756 -2.093911 -4.2964125 3.2683508 -0.79695225 1.9424378 3.7512624 2.216471 0.61009496 -1.0149328 3.7252407 2.653486 3.623091 0.46353233 2.78298 -2.1135862 0.019949347 -2.1108613 -0.2654487 1.1057994 1.9880142 1.4206774	(4E,6E)-3-hydroxydeca-4,6-dienoic acid is a hydroxy monocarboxylic acid that is deca-4,6-dienoic acid substituted by a hydroxy group at position 3 (the 4E,6E-stereoisomer). It has a role as a metabolite. It is a conjugate acid of a (4E,6E)-3-hydroxydeca-4,6-dienoate.
146014738	4.6846704 5.8239675 -1.0860789 -0.50919133 -0.0840188 -3.5543895 -6.562707 -0.1533658 -2.9420886 2.3648734 5.185407 -4.1373906 1.650036 10.925483 3.0573456 1.4491236 6.982136 1.5559793 -6.164206 6.686019 -4.5418587 -2.599393 -4.6686683 -5.422674 -2.5322387 0.64736867 -0.6168986 8.839021 -1.063709 -1.6651165 -0.06993015 -1.6493716 1.8030391 4.8884335 5.8610873 -1.3551555 0.70879036 4.4483376 -1.5381562 -3.7462313 -3.271445 0.18031415 4.3275566 -2.5149899 1.6387982 -3.129232 4.7375484 -2.3556936 1.1463928 4.4868793 4.714228 -4.477949 3.2796214 1.8343991 -0.033458263 0.2989518 -4.261376 -1.1454968 -4.507782 1.1401994 -1.4316224 -0.6102774 -3.6648982 7.869076 0.20668511 -1.3234267 -2.1186507 0.9341984 0.38624245 -1.4591486 -1.5127034 2.2304628 -1.1210505 -2.05247 2.2386105 -3.4700184 -5.254746 9.828197 6.5171604 5.3966928 0.20234081 -2.281983 0.6480452 4.8924274 -1.5190521 -4.71121 2.5522668 -4.855423 10.35113 -4.793256 2.4312704 -1.7390481 -1.50662 -0.06831829 -2.362997 4.396948 -2.6940432 -0.17976075 -3.6744676 -2.0153098 0.6210812 -6.862878 -8.365126 -1.7568227 7.0567713 3.3876843 -0.96123016 -5.521032 -2.7375705 4.7789445 -3.095453 -2.904692 0.6689004 0.046792984 9.668471 -6.371391 1.6053715 0.33194983 5.7032084 6.0521803 2.7627392 1.2037418 -7.1289816 -1.3159556 9.873873 -10.160106 8.278702 3.967594 -0.2612825 5.1420517 4.5472474 -0.13588446 -10.507999 2.9162166 9.517849 3.925078 3.5139747 -1.1164796 3.0529613 7.09219 -3.3976557 -0.24301313 1.3405117 4.0350776 5.0106835 -0.5978236 -2.227491 4.0623937 -4.986683 3.5046055 1.772423 0.85708797 -12.049676 -0.8334736 -0.74468696 -1.8993454 6.2274237 1.3863257 2.6213315 -5.785591 -5.1064377 0.72755486 -5.5889306 -3.7289598 -0.2852168 -3.956995 8.010886 4.703298 -3.6182647 -1.8730948 -3.1368415 1.4103926 3.4765944 -0.9925227 0.27634388 -0.8907006 0.67882454 3.9709845 -1.6867945 3.744055 2.5180762 2.0119486 -4.871995 -1.4346243 5.577881 -4.8640337 -3.8663135 0.41185609 0.17332946 2.347841 6.861311 2.4835327 -0.032505468 -1.6302819 -3.843481 1.7076554 4.5265236 -2.0233924 0.1695058 1.6359563 6.1042113 -4.999769 4.26209 2.3916762 3.493059 2.5460877 0.24332878 -1.2001553 1.3530699 4.7464685 -0.38268262 3.4913006 0.64764416 -2.0979116 5.6068625 1.990076 0.86575854 -1.8879188 -3.2639565 -1.782145 4.1563497 -8.907027 -3.07247 -2.5466444 -5.9075646 -4.1467953 0.31700942 -4.894655 1.7925707 -1.5226103 2.8838549 1.3234677 5.372606 0.3751204 -0.18053073 1.8317689 0.9954845 2.861431 -0.34189743 -1.6861955 0.6600406 -7.1182666 -3.5187798 0.9485742 -3.1891136 -3.1861691 2.6718378 2.1921995 -2.4370673 -0.42655566 3.4831004 4.285053 2.8101156 1.2865398 -0.35261124 1.5517974 3.4798179 -7.626509 -0.4708834 -3.7244785 -2.6395683 0.13693823 -7.4301434 -0.034523927 -9.849691 -1.9315312 -1.5772759 -2.6486819 5.1613545 3.9428174 0.7723218 -3.2454567 -1.3442049 7.0143538 8.7242155 -4.5834737 2.4973066 1.3404768 -1.8990858 -5.0938234 -7.6956897 -7.364142 -4.983086 4.7263503 2.8949196 -7.1646504 -1.6630702 -1.7301127 6.3856606 0.8831585 -0.4918285 -0.5065268 10.544966 -2.2473068 1.4339116 -5.173417 2.1518786 -4.2447066 0.62625754 3.4123602	Noribogaine(1+) is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of noribogaine. It is a conjugate acid of a noribogaine.
441436	-2.1451936 7.3566914 2.2528353 -4.094993 -3.6979358 -8.61036 -4.0906224 1.4395766 -1.21594 0.9518256 4.2914095 -6.720998 -3.725295 3.2115498 -0.1867636 0.85997343 -1.0224692 -2.2354553 -11.09697 4.1044126 -6.438045 -5.708561 -2.0485632 -4.9046807 -2.362936 3.4005697 1.8767534 3.0707407 -1.4197508 -7.0309296 2.1656523 -4.635344 -2.3826125 3.9890258 5.6648264 3.9399595 -2.5137298 4.6544423 -3.882459 1.9919099 -4.0214314 -1.5260608 -1.862646 -2.1469932 -2.8711584 1.577495 -0.33142054 4.725456 -1.9874778 7.1384406 4.227123 1.4057288 2.5255742 1.4149994 3.160618 0.48971027 3.4107862 4.3221188 -2.1779034 -2.8261166 0.11605376 -6.158974 5.787086 5.215281 -1.372628 -0.8904975 4.0774584 0.24079087 -3.332531 0.6835297 1.0969552 5.1963005 -3.049829 0.7492144 -3.8287392 -0.15412049 -3.2545967 2.3743918 1.0654533 2.6029897 -3.5706496 -3.4455914 0.55322284 2.0258918 3.0111969 -4.7404866 4.8226943 3.7281373 7.426365 0.51074374 -0.61269796 -4.7606916 -0.4993059 0.70661587 3.2628448 4.943075 -0.32175255 2.6274672 -2.9069128 0.87955755 4.2576556 0.53133667 -4.2702084 -4.6666594 1.3602314 -3.964095 -4.138856 7.2455654 -0.042918686 -0.40029484 -1.8666115 -4.233443 -3.3692205 -1.8557522 3.9799414 -2.7074955 -4.301967 2.9830105 2.8693526 4.030951 2.3349938 3.819587 -6.9681606 0.5805027 1.1800541 -2.0787597 4.063061 7.4887943 -3.69217 1.3299654 2.426055 3.8807414 -4.2558813 2.8003242 6.761919 -2.0815594 -1.9544919 -0.93219566 9.457622 0.086629115 -4.1871176 -0.97634244 0.76674706 3.6970224 7.485768 -6.924983 -0.72116053 3.3858552 -1.9403614 1.4551116 1.4368128 0.15966296 -8.182172 2.4908469 1.958181 1.7399412 4.6121774 4.7750516 6.3967094 -2.204843 -3.8733366 -0.45734277 -1.8435514 -3.2469099 2.2430127 1.5729299 8.294302 -1.7445202 -0.37018535 4.329914 0.38576013 6.131619 2.352288 -3.2502851 -3.930212 1.808425 8.341019 7.85203 -3.5358305 -6.7741017 -3.5048513 -1.7547138 -6.053051 2.93612 2.4362965 -0.59148675 1.6237342 -0.2597704 4.2543244 3.027969 2.734725 4.509691 0.38045007 -1.0082723 2.062324 2.7617497 2.029673 2.0224557 -0.32817197 -1.6554317 0.7061995 2.733703 3.3439944 1.8816148 4.724687 -0.67466146 -2.786811 -0.46769756 1.8483218 0.15933838 5.5634217 -1.1817154 -0.7372567 2.043001 -2.3177512 3.4924216 -2.4247444 1.3488046 4.6457987 -3.353952 -1.4370108 0.44215995 1.3612096 4.068154 -4.974741 -1.0724989 -2.8111389 3.253272 -3.7978096 4.314711 0.66564107 2.0638545 -1.0491946 0.8386264 3.4857414 -5.0946884 1.9320929 1.0394076 -5.2728314 -3.1242657 -0.63235795 -1.117368 2.005462 -2.0584583 7.944879 2.4484563 -3.3729675 -1.66703 -1.2874866 2.934607 4.4242525 2.6040041 0.33928192 4.8346786 1.244351 -2.693498 1.891669 -2.611855 -2.1493425 3.3079634 2.0874681 -2.829108 0.26413622 -0.66308165 0.56773245 1.4967127 3.0328684 0.31993562 5.014732 -4.0317516 2.9247828 -1.0884254 -5.7554502 -1.3498261 7.5994253 7.5521665 -1.6742961 -4.108232 1.434505 1.2450261 -0.49440312 1.228429 1.2394072 1.839559 8.785386 -1.3792214 -3.1494384 1.4776311 6.1334696 2.969244 2.3616664 -1.2582145 7.756028 -7.7050905 -1.3214418 -7.0948296 -3.9002059 0.62389386 3.4859731 2.9095101	Perseitol is a heptitol that is heptane-1,2,3,4,5,6,7-heptol that has R-configuration at positions 2, 3, 4 and 5, and S-configuration at position 6.
70697954	6.5090103 5.9441195 -1.5425385 -2.727222 -6.8597317 -8.44309 -7.045338 -2.579996 9.369583 11.639311 10.74788 -9.940428 -7.1877494 20.19905 6.825419 0.8858597 20.442947 -5.4065523 -18.466799 8.315378 -6.236036 -21.148245 -14.730439 1.7364464 -14.519337 4.357852 -1.8881277 21.415245 1.2745528 -10.647773 5.627269 1.8527448 -1.5451893 10.2921715 20.339071 -1.8541085 -2.3121257 8.636061 -8.365282 -2.0519233 -12.286332 7.5210776 20.69592 -5.284027 -3.0258112 -4.7214723 1.2910471 0.31787896 -3.309906 11.737957 10.064385 -11.037392 9.536743 0.080210134 5.8165226 14.012762 -3.2767553 14.436663 -2.7295563 -0.5051639 12.132252 -12.03114 -5.3858166 20.85188 -7.2150636 -6.869338 5.6324167 6.75074 3.5490227 -8.139905 -9.983426 0.9247063 -12.310987 -0.9437426 8.318887 -7.5378356 -4.490673 19.678082 6.130349 7.8992944 -6.7746654 -4.082302 -0.40380567 11.736776 3.8846583 -8.225657 6.973675 -7.9743423 17.953362 -6.1395416 5.1867623 -3.1347363 -6.500163 2.5732617 -3.146196 6.804003 1.2520179 6.664135 -7.583018 -6.5264354 3.895112 -16.132141 -11.34786 2.3513472 12.624321 10.862028 -8.403224 -14.660035 -5.0757804 12.622224 -13.566201 9.1153145 5.527042 -2.6872861 16.28147 -10.734627 -1.4171534 -1.8948302 11.357535 13.696285 6.945527 6.8642163 -7.819692 -4.4542804 15.821576 -23.018974 17.392193 5.359701 -9.090986 12.904976 0.0023866817 2.539328 -16.880281 7.3414164 19.551334 9.247558 6.7673893 2.4376462 16.201656 15.045895 -9.331598 -0.053504497 2.9360125 6.840116 6.460517 -10.72727 -11.904835 10.510851 -10.05182 -1.9007086 -5.1827316 -1.5428481 -11.531629 5.393803 7.5116043 -0.5917562 11.318276 8.722463 15.382401 -8.50037 -10.538505 3.6093636 -9.208053 -4.6575813 -14.832524 1.6571424 21.04371 5.76949 -12.7688055 -7.3603024 6.411515 12.651286 1.9502578 0.498001 -5.7618113 -4.7028923 -0.8917053 11.216831 -4.1264825 4.2243757 -11.172338 6.964043 -14.926281 -1.4972297 7.915957 -1.2632936 -6.698333 0.6859543 3.3775363 0.71933556 12.140282 6.591169 5.882867 -6.027917 8.034354 1.9903151 11.01719 -2.7352448 2.8580775 5.4074683 4.86938 3.6598556 8.086508 16.84619 6.472803 6.6548367 8.157772 -1.8570898 3.6415067 8.98762 1.9098791 -3.1169643 -12.023469 -11.998105 1.7462448 4.7799983 2.0778363 -3.2053266 0.4494189 2.1590686 8.29734 -10.025891 -7.4082646 0.98340327 0.59724796 -16.69357 -5.9591217 3.8525202 5.302906 9.058527 -0.7703675 1.9044023 8.282592 -4.447222 1.7100304 4.7130065 7.582596 0.17043525 -8.12262 -16.377708 -8.812979 -0.68765306 -9.988152 3.9038646 -5.417995 -2.559328 -0.083601534 7.2435775 -7.1289897 -10.410637 3.1480334 3.54093 -5.811534 3.3067586 2.06634 14.794539 7.280014 -10.744642 2.2186618 1.0661521 -14.8633175 1.9785247 -7.7357802 0.4244668 -6.26984 -8.826888 4.99207 -0.03235905 9.2887745 -3.2466795 2.7121136 -3.4976008 -5.218991 14.967312 14.44593 1.9052566 -2.6665394 2.2493982 -3.0495453 -5.6861615 -15.75503 -6.6031013 -0.64748096 3.5948462 1.4023755 -11.21526 -19.671017 -1.3507478 16.866167 7.2780123 6.882373 -4.205348 24.38886 5.492342 -5.777124 -22.351305 1.7232462 -7.1709447 3.9194322 9.89387	3beta-[(alpha-L-arabinopyranosyl)oxy]-20beta-hydroxyursan-28-oic acid delta-lactone is a triterpenoid saponin based on a ursane-skeleton isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a triterpenoid saponin, a delta-lactone, an alpha-L-arabinopyranoside, a monosaccharide derivative and a terpene lactone.
40490648	4.663142 4.2584004 2.1211104 -6.5351586 -1.0182259 -4.959686 -3.8342552 4.786455 -6.3512774 5.04243 7.8305426 -6.0851727 3.797823 -1.7865875 -0.91522765 -5.986494 2.2640424 3.9693105 -8.572746 0.9854559 -3.9299922 -4.688135 -1.1214494 -10.169257 -3.3412523 5.2285604 4.026625 8.969691 -5.04661 -6.5500293 -1.6700965 -5.04422 -1.117948 5.3721843 7.974127 5.2348084 -1.2154335 9.014731 0.18692946 7.104359 -0.7015741 -6.0283303 0.3809711 -1.5445049 -7.3142567 2.6652474 -1.7376637 1.1914157 -2.2678342 2.3224866 6.6361437 3.5646675 4.2679315 5.6572742 2.1588984 -4.253432 -0.06592131 -1.3747419 1.1758132 -2.5905702 0.004771605 -6.492604 -0.5123716 8.4694195 3.1547153 1.0484011 1.1718317 -0.63990563 4.9760876 -4.5737762 3.3131137 -0.28309932 -5.549043 1.8471576 -3.0163195 -0.20386462 -3.480583 4.4652085 1.8812928 2.8979027 -4.7216434 -2.254243 -0.083335005 6.854836 1.8069904 -0.6851112 -1.6400131 1.7875829 7.5883 -4.0627203 2.0869405 5.718913 4.8929334 0.14381328 -1.1735379 -0.25258464 0.878862 -0.68215996 1.4034121 3.8501363 3.9349263 1.5079639 -4.621795 -1.6683799 -6.9383526 4.966179 0.23771904 -0.8196205 3.5703292 5.8709464 -3.5148382 2.560504 -8.769255 -2.8597846 0.33242917 -0.03295766 -1.9738882 4.4825134 4.564279 8.066491 10.360011 -0.026742846 -0.59246814 -0.7844117 3.9074357 -12.436248 6.510036 8.525582 -0.24210364 5.635503 8.671511 -5.8657117 -4.502934 3.4071352 5.6078672 -2.6168864 3.1148026 0.7451808 11.983565 2.1059742 -3.1918545 1.1679736 1.0465302 5.07763 7.9063044 -13.349903 -4.1153774 7.6136646 -5.1726146 0.06475133 -0.18071778 -0.332154 -6.963684 1.6093547 -1.4689567 0.358748 2.8240652 7.3635545 11.6977215 -1.3870356 -10.565073 4.5969076 -1.8614293 -5.8947253 6.9936013 -1.2280602 3.4329367 9.195957 -4.5437093 5.0974813 1.459158 7.952156 -1.0917093 2.9037411 -2.09293 0.6996912 10.350066 3.8891852 -6.8349876 -8.201616 3.872049 0.5852409 -5.6201606 0.7286145 5.379011 2.7561944 -4.581649 0.8459855 1.802972 6.6859446 3.2448955 10.815359 -0.34962648 -1.373943 -0.010136604 3.1103146 4.464366 4.2279186 4.548663 1.2555239 -3.9693632 0.07176237 2.4933267 2.739532 0.14798614 -5.7371206 1.7541893 -1.1179019 2.4330845 -0.03905739 -3.4175124 1.1550564 5.418999 -7.242132 3.7777658 -3.367366 -4.2451468 -4.865886 5.9461308 -1.8941326 -1.9341224 7.329853 -6.033572 4.1453905 -13.308814 3.2888854 -3.582415 0.53493124 -4.71599 4.572531 1.2158817 2.0899131 -3.2950766 -4.2750206 1.4044529 -0.37009212 7.401483 -2.866465 -3.5914145 -2.4731526 -1.3662556 -1.7306687 1.2776644 -2.7770524 1.4348084 2.835157 0.38891602 0.3349918 -3.5830042 6.364617 6.2401824 0.5093427 -1.2724266 1.4040475 0.90428036 -3.2069483 7.2795596 -3.8584092 -5.611609 -5.6834044 3.1606562 -6.1105556 -1.6330777 -3.3541272 2.2400353 2.4904752 3.5467052 -4.0646906 6.481735 -2.874975 -4.6188116 -2.497575 3.7503045 3.8449605 -0.9478032 8.154139 -1.2839605 -0.3240567 3.777039 -3.675908 -6.813445 3.0560238 -3.236573 -1.559762 5.9998355 4.056104 2.0380359 -1.6461421 5.5391726 5.1110926 7.8208284 3.0116565 3.2025776 -0.08812094 1.7702032 -4.003251 3.1045656 1.1007127 4.3344293 4.252833	13-oxo-9Z,11E-ODE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 13-oxo-9Z,11E-ODE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion and an oxooctadecadienoate. It is a conjugate base of a 13-oxo-9Z,11E-ODE.
489139	1.4879808 6.012637 -3.2189224 -2.7997792 -1.0154057 -4.090329 -6.2976894 3.4909449 -3.1544313 5.1297092 5.128952 -10.919828 -2.6283746 10.399904 -1.2798777 -1.90241 6.345823 1.897802 -11.330664 5.3197737 -9.012126 -4.6922174 -7.7842846 -7.7896476 -5.1084585 1.5928153 0.24589673 15.668187 -4.2708235 -6.555672 3.3428555 -3.5753934 0.2908833 6.087651 8.988976 1.7965796 0.43030804 3.8857365 -5.0004883 1.0759221 -5.7354484 1.7891027 5.4244223 -3.1122706 -5.3247933 -4.8998327 6.0354195 -0.7531698 1.5024896 7.1038566 7.332706 -0.39297265 4.324796 2.25954 -1.9523572 0.11229521 0.10984519 -0.3449431 -3.7534277 -1.8027596 0.3275522 -5.648783 -0.7741817 9.084449 1.57419 -0.2005986 3.418881 0.92119366 3.496373 0.7784834 -2.2130632 0.7215031 -3.4458356 1.4364077 1.6130624 -4.0450034 -3.9674203 14.793682 6.6201878 6.791265 -3.660829 -4.2620726 1.9157956 6.384853 2.609605 -5.693536 5.6494975 -3.1785715 18.346119 -8.66877 0.4988129 -2.9004743 -0.6173679 -0.31806338 -2.6892166 5.7657366 -2.0225189 -0.09600674 -1.2090838 1.5498118 0.24159217 -4.9875216 -11.211343 -1.3530017 5.2326226 5.207822 -1.5623134 -4.149938 -3.8840308 10.6433115 -6.184566 -3.1800609 -5.115704 -2.8335502 10.7598095 -5.1989336 1.1342039 2.5269988 6.760451 8.417717 2.5973463 2.338862 -8.914822 -1.1863735 8.498395 -13.176887 13.389188 8.954281 -2.091888 8.422445 9.50662 -1.0121281 -13.088919 7.8436193 12.491936 2.7646196 4.4686065 3.0813427 8.485968 7.215692 -4.9678807 -0.92654437 -0.65711087 6.893689 9.171693 -6.7655344 -4.9310384 10.755994 -7.5570216 2.3590724 4.406043 -2.4370396 -13.998865 3.2222407 -1.7325069 -2.075758 9.310073 5.838316 8.826712 -6.0798345 -9.016367 0.4380359 -12.425041 -6.274474 2.3433006 -5.668177 15.589832 7.212517 -5.630516 -3.3720052 0.47838384 6.7361403 7.1840405 -1.7064624 -3.1175182 -4.8797355 3.9908204 7.9644475 -8.333478 -1.6251116 2.94546 1.7347357 -8.342731 -1.2785606 7.403152 -1.9819741 -0.41444555 3.8943808 1.3940353 3.5761023 6.811785 5.12318 2.82678 -1.380651 -2.5688605 2.4337196 2.170564 1.4561726 1.8724648 4.7174478 1.4368957 -6.587288 3.7535596 8.101911 4.3064833 3.1152618 -0.09589879 -3.8498664 0.71373117 4.9504395 0.86074567 -0.53211296 2.2470782 -2.6647708 2.5465808 4.0036707 -1.3471999 -3.2565186 -2.439677 -2.3306546 5.6686363 -9.383288 -7.138976 -0.061997443 -10.576548 -3.2544546 -0.5175846 -1.9780949 -3.2017798 0.28734207 -0.3419342 2.1601384 3.971624 -1.3799965 -0.34504852 0.5857286 5.533616 1.3232446 -1.7680804 -3.5972931 -2.4995484 -8.406431 -4.0366907 -0.012095705 1.7382436 -1.149491 3.9553857 1.3670046 -5.9063063 0.10952418 8.607981 6.7432117 4.101824 3.3204756 -5.102798 2.4962058 7.311047 -9.3138895 -2.5811346 -4.7609773 -3.527637 -2.7292557 -7.3392544 -1.6508511 -5.726818 -1.4802141 -0.04462397 -2.1066422 7.906477 4.9028296 1.6387011 -6.9709167 -2.2629125 5.9833207 13.334361 -1.996589 -1.0265936 -1.7853854 -2.1820118 -4.830851 -13.999046 -7.5895524 -6.7734065 5.4200935 7.8612986 -7.148083 -3.7594373 -3.3689141 11.119358 3.4047885 1.2685195 -1.2059226 15.38061 -4.384868 1.2130724 -13.396302 2.0610633 -2.165317 -1.305594 9.127927	PF 1163A is a macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a (2R)-2-hydroxypentyl group at position 13 (the 3S,10R,13S stereoisomer). It is isolated from Penicillium sp.PF1163 and exhibits antifungal activity against the pathogenic fungal strain Candida albicans TIMM1768. It has a role as an antifungal agent and a Penicillium metabolite. It is a macrolide antibiotic, a secondary alcohol, a lactam and an aromatic ether.
64939	-1.1075072 5.2157054 -3.9431763 -2.8615606 3.901202 -6.3317113 -6.9465313 2.4051163 -2.6866095 2.8226967 6.533748 -5.998927 0.23752792 6.7236514 3.943976 -3.477455 0.32988387 -0.020560443 -9.082402 4.8391895 -4.818067 -1.3949474 -0.9076096 -3.8609645 -1.8411266 -0.87875766 -0.7164761 4.1031923 -3.392193 -2.8345034 0.29136312 1.1970087 2.3231711 7.070853 1.1238303 5.135118 0.6133992 2.1161473 0.8181515 -3.1211562 -0.9871628 2.5121675 0.32829028 0.10218936 -3.4788568 -2.7376597 7.4016924 -5.088323 -1.3636376 3.2363324 3.3451185 1.1766936 4.5879707 2.4988842 -1.3692676 1.370209 -2.2596061 -2.067719 -5.0316415 -3.5753217 1.4956983 -0.25785992 0.7517822 1.3803588 -3.9238253 0.56368506 0.27049178 0.9753517 -1.1286159 3.4962604 1.3802773 0.57974786 -3.0108027 -0.13404256 -2.6222966 -0.07723196 -6.3425884 5.925538 7.674137 7.8201585 1.4611516 -3.7802718 0.35858333 2.2439475 -1.4042499 0.07250667 -1.4192246 0.4317566 7.8769894 -2.035187 -4.507007 -5.7281446 -1.3062363 1.9241235 0.42397588 2.1914976 4.1854277 -2.7509003 -2.9793513 2.210886 -2.153561 -3.065397 -5.1876774 -1.0130314 2.5843794 0.9762784 -0.17185418 -4.4207306 1.7972748 3.6542685 -7.8186073 -2.1454601 -3.8760333 -3.595894 5.086306 -1.8242276 3.7366207 2.8610675 -0.8349585 7.060193 4.03194 -3.2813942 -5.2752194 -1.7392166 7.512479 -4.226804 9.189278 2.1579347 -1.0788046 3.792779 4.694736 0.067430824 -5.23136 4.893 5.7012715 -0.23183152 0.34009224 -3.6466172 2.1389253 4.418442 -2.014408 -1.5993996 -0.22090131 1.9544492 7.550714 -3.8972893 -3.9516845 4.8683167 -7.0876007 0.71457464 7.672052 -3.8499103 -4.6202207 0.5237398 -2.3968797 -1.1943773 2.996072 0.0837311 2.2229755 -6.4237266 -0.21893984 -1.8730942 -7.2721195 0.17358077 5.2570105 -4.2984757 8.058262 3.8683965 -1.8854744 -2.863229 1.9024096 -2.0778325 6.4305525 -1.3739945 3.2046854 -1.5052711 4.595541 0.8956887 -2.7329755 0.018721387 4.3432255 1.7152197 -1.3312011 -2.3157103 4.7246556 2.3410163 -2.9203994 1.9641675 0.19599569 -0.51421714 8.540318 -1.2434306 1.0994766 -1.6131095 -2.7828472 -3.1835768 0.86292106 -1.7836434 -0.15755229 -2.4285097 1.6007771 -8.650138 3.1294758 3.414837 1.0495096 4.0955243 -0.49563348 -0.86565703 6.64297 4.2897496 -3.059946 6.6269655 2.7223382 5.264027 4.220586 4.369243 -0.088075556 4.0191703 -3.5545046 -1.3856066 1.9345751 -9.895006 -6.859597 -1.3808568 -5.080739 -1.8976444 6.533289 -3.4666643 2.7961154 -1.8799436 -0.41630867 8.851931 0.5433663 -2.5296876 -0.41848573 3.1700847 -0.11637792 0.7326702 1.408875 -0.15134908 1.8007097 -3.9126375 -1.7083633 -0.4401548 -2.3433638 -0.3727043 6.0450006 -1.4233721 -1.7966232 1.7031257 -0.016742967 4.2100496 6.400294 -0.6456944 -5.695002 0.4225559 2.297025 -3.2252944 1.1043231 -5.631857 -0.628335 -2.4087527 -3.2010212 5.6169443 -2.2901483 -2.1134944 -2.1210535 4.344873 0.24846211 5.6363616 1.0893787 -0.46948397 2.6231012 4.9694405 9.741791 -5.8438487 3.2345185 2.252699 2.4251552 -0.31057754 -4.8463697 -5.5035315 -2.866371 7.176485 4.882702 -3.8398895 5.5858088 -0.47255653 2.8765318 -3.1587238 4.8016253 -1.4645633 5.0081887 -3.0515661 0.98580444 -4.4850774 -0.41619134 3.9550433 0.42003053 1.4047517	Sulfametrole is a sulfonamide obtained by formal condensation of the sulfo group of 4-aminobenzenesulfonic acid with the amino group of 4-methoxy-1,2,5-thiadiazol-3-amine. It is a sulfonamide antibiotic, a member of thiadiazoles, an aromatic ether and a substituted aniline. It derives from a hydride of a 1,2,5-thiadiazole.
4581	-1.5140752 3.1106138 -0.94902945 -1.920333 1.7337658 -4.399378 -3.7640557 1.8648347 -3.1930723 1.0637261 3.09253 -4.149398 0.41582543 3.2113204 1.4344959 0.4952602 0.11604999 -0.12234182 -6.063925 2.1492834 -2.7198305 -3.0584633 -0.6103837 -4.0975485 0.43699622 0.56160223 -0.43202978 3.7422466 -1.3138992 -2.150714 0.071608365 -1.9937985 0.9849427 1.7852379 0.529748 2.3093092 -0.12582833 1.7571319 -1.0743777 0.3927971 -1.8346262 0.0975548 0.8924273 -1.5019914 -1.6586252 -1.3074411 3.0427036 -0.35351273 -0.47626975 4.06184 2.6414912 1.2880838 0.75510496 0.34339842 -1.4194316 -0.035004944 -0.5408807 -1.4596496 -0.9600328 -1.0328143 -2.5031323 -0.95709753 1.6100197 1.2887319 -0.26173174 0.32172102 0.33259314 -0.25271064 -1.707717 1.910126 1.1056976 2.6122994 -0.59847367 1.3661959 -1.7282368 -0.841897 -2.1702766 3.9707148 2.913599 4.021391 -0.51398885 -1.7166895 0.48245937 0.0017695054 -0.0663173 -2.1871665 1.6247656 -0.31072032 5.58145 -0.60166043 -0.93013173 -3.9540374 -1.0190508 1.0227091 0.050489753 1.161224 -0.5754493 -0.17818412 -3.826552 0.9886846 0.545503 -1.4223804 -3.439639 -2.355108 2.7252162 0.3293475 -0.94725573 -0.79952955 0.8904729 0.22039136 -2.4004836 -3.3681505 -2.3510444 -0.46704778 4.1701546 -2.5267823 1.7182058 0.14930284 0.19285652 2.7477171 0.20447575 0.64556354 -4.208864 -0.83642507 2.9586897 -2.8730052 1.9069921 4.153866 -0.9104182 0.3278639 2.7548912 0.5540332 -3.112722 0.42983103 2.8897517 0.89132243 -2.5355878 -1.8039418 2.3337903 0.91880786 -1.5547595 -0.06995979 0.038190596 2.3634033 5.75072 -4.1954846 -0.8465402 1.944735 -4.108 1.4842219 4.4018846 -1.7069782 -5.5988092 1.7225828 -1.1118937 1.5448099 3.3557687 1.259063 0.2759847 -3.6694021 -0.3367421 -0.6765789 -1.0000647 -2.8060787 2.7422614 -0.6329661 5.8893604 1.7149202 -0.15196913 -1.8285304 -0.90436244 0.5792499 2.90166 -1.236985 0.89713174 -1.5948758 3.3980207 -0.03304314 -4.163038 -1.7397577 2.936101 -0.98597 -3.9949086 -0.97980595 2.9191263 1.2943448 -2.2093775 0.05710323 0.29686874 1.1987683 3.9138322 0.39265496 -0.38937622 -1.3953681 -3.2748933 0.30366045 2.0792854 0.6916398 -0.10617142 -1.0708842 -0.09909004 -4.514747 2.045012 1.503372 1.6945418 -0.91969764 -0.66716754 -0.74937785 3.0353208 1.097135 0.3752408 2.402201 0.19872802 0.017119244 0.80301154 1.5855975 -1.9859452 1.5184916 -0.061449498 -2.1478672 1.2283838 -3.5165107 -2.3306255 -0.45627245 -5.2783513 -0.361044 1.458512 -0.54651624 -0.83529866 0.011215992 1.3860359 4.645708 0.30996233 -0.98151976 -0.6566076 0.20160498 -0.06685898 0.87916404 -0.1194669 -1.3533465 0.029467046 -1.0294349 -0.39860314 -0.10955001 1.7304912 -1.4267237 -0.17576621 -0.47354925 -1.9755578 1.7903453 1.3691107 3.481908 0.70753926 1.1245637 -2.0381258 -0.6586792 1.6987802 -3.244524 0.013415828 -1.6114844 -0.008349848 -1.6023924 -1.7204181 1.0249774 -1.5598029 -0.3687119 1.096099 0.5448766 1.6559618 1.357119 0.67850405 -0.43366045 -1.4115373 2.8549485 5.9509892 -0.71009636 1.2290121 1.1356578 0.60592794 0.37452844 -3.3383384 -4.7126384 -1.9188969 2.9107637 3.4151468 -2.087556 1.446394 0.7576188 3.093843 -0.2059894 1.462902 0.45208317 3.878126 -2.2255948 0.1807551 -3.9501774 0.7446208 -0.5230235 0.9159822 1.8779407	Octopamine is a member of the class of phenylethanolamines that is phenol which is substituted at the para- position by a 2-amino-1-hydroxyethyl group. A biogenic phenylethanolamine which has been found to act as a neurotransmitter, neurohormone or neuromodulator in invertebrates. It has a role as a neurotransmitter. It is a member of phenylethanolamines and a member of tyramines. It is a conjugate base of an octopaminium.
2354	-1.9570054 5.764442 -7.0352397 -3.6789606 4.152417 -8.425704 -11.360025 4.3836875 -10.394145 9.137591 7.3686285 -11.177943 1.2618815 1.2234726 4.3230915 -3.308825 1.8525966 -0.73006666 -12.296328 3.5089405 -4.2628064 0.586481 -0.7795434 -7.0493307 2.94014 0.5880669 -0.17605555 6.396946 -4.0011606 -9.343505 -2.1839638 -0.32045943 1.9121594 4.196167 -1.1920676 2.9219131 0.127581 2.830577 1.8032386 1.6885796 -5.068259 4.014244 -2.601627 -1.9875443 -3.8611262 -3.1061735 6.38925 -5.2634287 -5.999958 4.263397 6.0892587 1.0094354 2.9503095 1.399817 0.21943468 -2.5113068 -5.621708 -6.143773 -5.078069 -0.9369702 4.784496 0.0041418998 1.1502166 -2.7423642 -3.354872 3.6373467 1.4275985 1.6357728 -3.4494455 3.3317695 2.651027 2.9179888 -6.104219 2.2200975 -3.9025729 -2.2927656 -4.9808397 -0.009264849 6.78082 9.906572 0.88857895 -6.741945 -4.7233224 3.2981434 -1.3490689 -2.3805985 1.3809335 0.52592695 4.779333 0.2762832 -1.3913481 -4.7959223 -2.388363 3.2861335 1.9853464 -0.29461634 0.88196164 -6.1695805 -6.034613 1.0955878 -2.9162872 -0.37127706 -5.3755665 -1.3233228 7.0501137 -0.9619186 2.6176639 -4.743325 0.45686755 5.0871353 -5.2183027 -1.4833819 -6.314327 -1.6233304 8.206656 -3.8268564 8.863514 2.9087403 -3.1715093 6.901737 1.0099665 -6.339567 -2.037666 -1.1202707 5.990456 -3.9860256 5.830566 8.597912 2.3273025 4.4499335 8.218692 -0.58461356 -5.632892 5.3895946 1.1456163 -1.7321305 -6.1381807 -5.982691 1.8460934 4.2810974 -2.7140465 -2.844883 3.118459 2.0339098 10.195528 -5.3446794 -3.193071 4.55132 -9.518639 1.8354067 9.397323 -4.3619094 -4.6418037 0.49860293 -0.9875213 -1.3371876 4.2947283 0.53584677 1.7972283 -6.517067 -1.3496205 -4.2261887 -2.7607846 -1.9748695 9.072092 -4.0302925 9.970662 4.481149 -4.0273924 -4.972179 -1.7031826 -2.520392 6.2271485 0.0948034 4.425736 -2.8382623 5.7928715 -0.25942343 -7.89388 -4.013027 9.916747 -1.0742218 -4.0418034 -3.5173714 4.7662754 2.5924652 -7.4043937 0.4689101 -0.9071472 0.6903251 11.982958 -2.0135243 -1.3102129 -0.5122127 -9.467775 -0.7033541 4.576525 1.7479198 1.7019022 -1.6892539 -0.9964548 -13.508888 -0.4893062 3.1892235 2.1515903 1.6796539 2.6526942 -1.3092926 7.4964395 2.8749366 -4.676083 11.122097 4.5664473 1.4693961 6.826557 4.2572536 -3.081976 4.739561 -1.159741 -3.1895516 3.0689983 -10.664735 -7.1666636 -3.5664835 -8.1063385 4.722264 5.3622975 -5.186538 0.8767406 -0.7640386 -0.32688808 8.506544 -2.860154 -1.9366171 -3.002729 4.0382085 -2.232426 -0.03244572 2.0393147 -2.3430014 3.756264 -4.2821827 -2.8890336 1.5212653 -4.3992944 -3.887034 7.2432632 -0.14658006 -2.4210327 6.571255 4.3574977 5.733091 4.9772635 2.689269 -5.2148676 4.507254 2.9357054 -5.4670386 1.4900924 -7.0491357 0.25180516 -4.3076153 -4.7856417 1.7383759 -5.2073236 -0.13104749 -1.8201566 5.9919157 1.3108327 4.1129813 -2.9178627 -1.3580675 1.9452943 7.290206 8.22539 -6.390978 2.904033 6.208236 0.9802556 2.2403495 -5.296741 -9.606502 -2.2108765 3.2624507 4.0978723 -4.0251727 5.259035 -0.79065126 2.4155388 -1.6223204 2.101206 -0.9855765 4.4920254 -2.5336745 2.117179 -4.5889773 2.97694 4.2936316 4.1366644 5.9233484	Diminazene is a triazene derivative that is triazene in which each of the terminal nitrogens is substituted by a 4-carbamimidoylphenyl group. It has a role as an antiparasitic agent and a trypanocidal drug. It is a triazene derivative and a carboxamidine. It is a conjugate base of a diminazene(2+).
9208	-1.2278497 3.5418658 -1.51194 -1.8501544 1.3969561 -3.3302634 -5.2733912 1.8161358 -2.8395693 2.496656 2.936355 -2.7862706 0.8345965 3.5128334 2.5289469 -1.2683779 0.2544364 1.1556407 -4.260886 2.2173398 -2.7326488 0.44022772 0.11607052 -2.926547 -0.46672294 -0.6873346 -1.714955 2.483409 -1.1434333 -2.6309385 -0.510368 0.21157932 1.5784484 1.6936704 -0.2916149 2.1278005 2.0543633 0.55412334 0.71615183 -0.2297815 -1.1672689 2.0939226 1.5057809 -0.28721452 -1.5722352 -1.4532071 5.2293854 -2.5854783 -1.1414006 0.5522406 3.5743217 0.036344886 1.9372548 1.0571815 -1.618837 -0.6420357 -1.5503592 -2.2359056 -3.4208875 0.5303535 -0.26028293 -0.53389186 0.06255774 1.2473282 -1.4264684 0.22665744 -1.8347359 -0.25286165 -1.41718 2.0009544 -0.63994086 1.7362971 -1.1886283 0.08897134 -1.4056293 0.9566942 -2.5080123 2.6556704 2.746134 3.2601874 1.9263605 -1.0483207 2.3996158 -0.14307043 -2.6586347 0.3234083 1.5412014 -1.2543359 3.3006704 -1.4851557 -2.1469042 -4.6893106 -0.3451256 0.40276808 0.3833837 0.49544957 -0.9118572 -0.38104874 -3.122002 0.008704826 -2.8362436 -1.7550017 -1.8120787 -1.9159397 2.0016372 0.43820968 0.37862322 -2.2881258 0.38039845 1.0575168 -0.9992033 -2.4603167 -2.9375648 -2.4397385 3.994043 -2.6380098 2.1914384 1.6382512 1.0432878 2.8648126 0.4484588 -1.2078551 -3.5847042 -0.85217947 5.2903624 -2.5785162 3.128758 2.8357139 0.877232 0.14515707 2.252999 0.9720255 -3.970405 0.3861227 3.8859138 1.6419295 -1.3262745 -3.94795 -0.1723636 2.858802 -0.57282937 0.08625154 0.0039505474 2.653526 4.743821 -2.4623992 -0.8969658 0.7829465 -4.330475 1.1646498 5.7981606 -2.8164458 -6.2255025 0.8321501 -1.1950486 -1.3456155 0.35644886 -0.31499648 0.4467025 -5.3860188 0.7317158 -0.9485668 -3.3344722 -0.56533223 2.5311096 -2.189853 5.3130813 1.4379532 -0.28953812 -1.5784588 -0.20890376 -3.3749754 4.1072135 -0.16063085 2.9436812 -2.1572375 1.5782392 -1.3675064 -2.60892 0.9868864 4.396898 -0.6082179 -1.6390842 -0.8947093 2.9900813 0.5413841 -3.817732 1.9271495 -2.412474 -0.63558793 6.3325696 -2.2883515 -1.3081038 -2.3250468 -2.7364166 -1.6570846 0.71121776 -0.2326804 -0.31543255 -1.158824 2.1267312 -5.6539483 0.5952624 1.575679 -0.11682074 2.1310687 0.5721813 -1.1327435 4.9004674 2.3238757 -0.37253162 5.205912 2.569066 3.8573985 3.203746 2.5128202 -1.0622833 2.4777806 -1.7289469 -1.7238055 1.8297055 -7.3051066 -3.824897 -2.6865737 -4.3577275 0.7240172 4.8686943 -2.5695627 1.6580963 -2.262659 -0.027161807 5.3418274 1.6515205 -1.9001691 -1.234265 1.2548937 -1.6370065 0.8544898 2.1544795 -0.23433247 0.34851712 -3.8979042 -2.8692234 -0.1421515 -0.8015275 -1.3045495 3.1688714 0.43009442 -2.8679163 1.0729232 0.9931909 2.8315763 3.3344297 -1.875074 -2.6844418 0.7316159 2.472042 -2.7269769 -0.1886255 -4.046943 -1.249915 -0.73849505 -3.8544478 3.4301248 -3.7153904 -0.66004735 -2.7189782 0.61218274 0.49698418 3.5379353 0.8460997 -0.34029737 1.9046253 4.5577226 6.647582 -3.1351087 2.5391166 2.1222653 -0.66118515 -0.69224447 -2.3229227 -4.401785 -1.6350902 4.3428154 1.2126356 -1.2666038 3.111985 -1.4732794 1.4214311 -1.6272831 1.4113163 1.3805202 2.5349596 -1.2458868 1.3731563 -1.6754242 0.69721526 1.3295444 -0.0028977543 1.282536	Cinnoline is an azaarene that is the 1,2-diaza analogue of naphthalene. The parent of the class of cinnolines. It is a mancude organic heterobicyclic parent, a member of cinnolines, an azaarene and an ortho-fused heteroarene.
129320402	4.2807593 3.392158 -2.8637474 -1.5674554 -2.8641725 1.1705142 -4.4251666 -0.71351343 -0.26356125 3.8090858 3.8959012 -2.7446911 -0.08422744 11.000639 1.9741907 -0.0651966 7.652357 -0.5292213 -3.8908281 3.1866145 -2.3041468 -5.598664 -5.0088143 0.7530845 -3.093429 0.93025005 -0.9477507 7.896932 -0.65838444 -3.4397368 1.6558931 0.43997517 -1.0396996 3.182994 5.2080426 0.32318568 -0.010440126 3.103952 -3.949934 -0.4751089 -2.844942 1.6145657 8.637155 -2.643811 -0.3721604 -2.1976984 2.9908543 -3.005026 -0.433982 1.5341703 4.347343 -3.5866675 2.9385195 0.47180134 0.20258883 5.3998833 0.061450236 2.6464515 -1.4932318 0.74864125 3.6772323 -3.1846645 -3.034844 5.971069 -2.1275766 -1.8122838 0.24835348 4.045439 -1.1895833 -1.1096606 -1.6097395 0.7298259 -3.9520206 -3.1654587 2.9930606 -1.6331811 0.47940475 5.884194 4.853548 3.7738755 -1.5551978 -0.33441493 1.2469318 5.1363125 1.8962084 -3.5482502 2.297155 -4.809311 8.05257 -4.3373294 0.30415592 -0.045582503 -1.9990585 0.13205527 -2.6440043 4.885796 -1.1798306 2.607545 -3.1466622 -0.2839221 1.2228348 -9.095733 -4.4938374 0.28387848 3.3957756 2.2032173 -2.8119082 -5.01978 -1.8097377 3.3290448 -3.7077556 2.3202312 0.7944836 -1.3424792 4.072059 -3.231188 0.70149076 -2.2142708 3.7849388 4.381551 0.8292805 1.9770253 -1.0322309 -0.54277426 5.5179343 -7.274315 5.5749984 0.34373492 -0.86920667 5.625844 2.313525 1.1710352 -7.057274 -0.14556322 6.8717165 3.1661334 2.0771012 2.6857245 4.787142 6.9609566 -3.238746 -0.27429843 -1.717283 1.9776378 -0.76486474 -2.9931078 -3.8607767 2.478995 -3.4299526 -0.37332195 -2.8029635 -1.7343626 -6.1838927 1.5296711 1.2352642 -2.8666747 2.3161702 1.9288657 1.6537818 -3.248815 -1.8719606 1.4583181 -4.283841 -1.6444583 -4.437215 0.02902599 2.5800316 1.7256125 -1.4960325 -2.3600662 -0.15915523 2.7369773 0.67667156 0.56397355 -1.3141797 -1.9955838 -2.0682745 4.5321803 -0.44529873 2.573465 0.18011287 2.5650566 -3.2076366 -1.0159956 2.234528 -1.9572698 -5.1915865 3.4876459 -0.05934322 1.7877507 4.308819 2.9058735 2.1085305 -3.7524018 0.7817151 -0.56055397 1.9646125 -1.6030841 1.4995861 2.1664999 2.9127111 -1.3320683 2.8410034 3.971513 1.0734993 3.069879 2.418823 -1.5835705 1.6106113 3.9440541 1.4305989 1.1940614 -1.6600196 -2.2011383 2.0717294 0.9644213 0.7508043 -1.4327722 -1.40672 0.52378213 3.0591297 -3.6355684 -1.7580868 -1.5781684 -0.4765663 -5.088738 0.7268028 -1.5954642 0.5823758 0.5586519 0.5139435 0.19353765 3.7015378 -3.9375587 2.5070672 2.0577078 0.50604725 0.44492558 0.54819065 -5.1607347 -2.3336263 -1.9919566 -4.2141514 1.1479728 -3.888693 -1.9278954 1.2791841 4.0514307 -1.1927223 -3.9805768 0.94729775 2.7882295 0.4685446 0.9308666 -0.21324988 2.9991386 4.593929 -2.1268134 1.736973 -1.725888 -4.708857 0.75432044 -5.346408 -0.14737397 -5.421884 -2.1056075 1.1484321 -1.0419768 2.2518528 0.39644808 0.33052233 -0.4110946 -1.5001688 6.401581 1.4337354 -4.7284317 -0.23963413 2.35231 -1.8647093 -4.0790157 -8.433112 -2.1374118 -1.9111437 1.9552753 0.56060255 -4.8061905 -4.9636097 0.32200432 4.9712195 1.6025352 1.3825734 -0.79312336 7.385799 1.453285 -2.8509023 -7.1154356 1.2874486 -2.0102549 -0.8881717 3.9695404	(3S)-(+)-asterisca-2(9),6-diene is a bicyclic sesquiterpene with formula C15H24 which is biosynthesised from farnesyl diphosphate by a diterpene cyclase enzyme from Dictyostelium discoideum. It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin.
135406888	1.1075459 1.6260989 -0.9252718 -0.17273793 -0.19245619 0.21696295 -1.1475656 0.31156674 -3.357864 3.6883578 3.6714435 -2.7298164 1.5558978 -0.27380374 1.1248859 -1.9345652 -0.2897153 -1.3943193 -3.7533536 2.287367 -2.4979262 -1.7449411 -0.9456869 -2.355691 -2.1387627 1.0168825 -1.3538516 0.9970586 -0.38493556 -4.324431 -1.0451595 -0.7816765 -1.49235 2.371015 2.2850351 1.0124743 -1.5795342 3.5261643 1.5948565 0.98100865 -1.6395845 -1.647478 -1.6175135 -0.011028647 -0.07128182 1.1363621 1.6551011 -2.0832715 -1.2290661 0.89085716 3.1201248 -1.2752392 1.5397964 2.3122041 2.0180273 -0.56028867 0.3749022 -0.89532036 -1.7841573 0.059245095 0.5560187 -1.9685713 0.99275196 2.7645364 1.1446611 1.8026394 1.3058592 -0.961066 -0.61639947 0.70757145 -0.26666865 -1.8312547 -2.122901 0.7172398 -1.1233734 -0.8497784 0.11214438 0.8864692 2.542217 -0.14343856 -0.8354761 -1.110169 -1.0622936 2.4746213 0.78334475 -1.4434643 1.1601692 0.6290891 2.8464313 0.40614527 0.54736006 1.6946495 -0.6265737 -0.338396 -0.3812378 1.089952 1.4484456 -1.6549022 2.7203205 1.2612803 0.6409296 -0.17686287 -0.73892635 0.17334333 -1.1349769 0.9068714 1.8922584 -0.29145688 -0.3487471 2.143953 -3.3031552 1.0623182 -2.789917 -0.8137856 0.41646707 0.55641973 -1.6851463 1.447058 0.52288866 1.567996 2.3633914 -0.7859514 -1.4000618 -1.5704254 1.8884983 -2.7682061 2.516166 2.6705308 0.7061968 2.2185905 2.3908541 -3.2287138 -3.2259302 3.3719294 0.58223253 0.45662016 1.8644972 -2.011918 3.29559 0.052511945 -1.2086171 1.3321393 -1.0006682 0.38572952 3.0440981 -1.8619299 -0.42441496 3.1315212 -1.0368689 0.789814 0.0948849 -1.1465366 -2.0328748 0.49743342 -0.4060781 -0.62517196 1.6891711 1.23855 1.4872377 -0.273212 -2.0560129 0.27597103 -3.2026947 0.76725596 2.5254078 -1.0279007 3.3859086 3.433665 -2.2883039 0.38765454 2.0307987 2.4982376 1.2903703 0.832493 0.8155751 -0.70009387 4.9298415 2.6508286 -2.6303945 -1.481916 0.18586342 1.2818227 -2.1374643 -0.8620433 0.72483027 0.8125808 -2.7648652 2.289629 0.3644287 0.6044105 1.2572536 3.2081926 -0.7184664 0.73887575 -1.248385 -0.05243437 1.2548465 0.3113354 1.0312774 0.62489104 -0.5078982 -2.1825535 1.1625724 1.4414153 0.22256643 -1.1398201 0.44228524 -0.51161635 -0.5070336 1.6371217 -2.4171517 2.5211308 3.0118523 0.00781922 2.4173121 0.33019555 -0.8510965 0.5770211 -0.18537235 0.0983486 -0.28868383 -1.5178064 -0.32441378 0.5633961 -3.5066447 0.24957801 2.1127558 -2.1828759 0.5951445 -1.3422116 0.6338881 1.6551878 0.65369207 -0.6232213 1.4410199 1.3575151 -1.293652 0.210398 0.5091958 0.21201466 1.1558639 -1.5283401 0.7116851 0.9973266 -0.6485354 -0.923284 3.1186054 -0.601108 -2.2386186 1.8612969 0.7314116 0.94781494 3.0497797 0.79668456 -0.68418074 -0.9497572 1.4389641 -2.1438103 -0.31836742 -2.219517 1.6558492 0.21741003 -2.2078664 -1.3935617 0.43758464 0.37774378 0.7742788 -0.10713351 3.4869614 2.2872658 -0.7332862 -1.1601416 2.3747256 2.1529655 3.1219697 -2.110364 1.0111902 0.68358207 2.3837953 -1.6437991 -2.3384364 -1.519729 -1.497154 1.5094647 3.4788783 0.087742865 1.6632191 -0.83510745 0.12479423 1.6300541 2.410042 0.74297225 1.7572619 -2.126632 2.8400593 -2.0949814 0.84321994 2.0226996 1.4859391 0.49245954	1,1-diethyl-2-hydroxy-3-oxotriazane is a nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by two ethyl groups, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It has a role as a nitric oxide donor. It is a nitroso compound and a tertiary amino compound. It is a conjugate acid of a NONOate(1-).
5280802	-1.3753529 2.6734622 -0.051991858 -1.2730155 -1.2490001 -5.283287 -5.071271 -0.75850075 -2.5405407 2.678627 9.512086 -6.4248896 2.576824 8.84322 5.1690226 -0.9302247 4.62828 1.0414399 -9.244872 5.2298822 -0.81706405 -2.7478476 1.5542977 -3.8960917 -2.6281807 -0.74215865 1.1794157 8.620778 -1.6898769 -2.1063285 1.4051698 -1.3438289 1.7943213 3.4333603 3.80697 4.0439706 1.1969632 1.1956664 1.808489 -0.9969726 0.50346124 1.1610194 -1.7504398 -4.6900043 3.0291622 -2.35098 4.378889 -4.4458637 1.5767109 1.6694032 4.506996 -0.7084417 1.621857 2.0576527 -0.8177745 1.5222725 -4.488799 -0.96867424 -0.930659 -1.9506798 -2.2608318 -0.8084829 -3.0277467 3.5144358 0.48252323 -1.6913403 1.4802245 0.5321042 1.8782961 -1.0297194 3.2825053 -1.1518142 -1.5573351 1.1402781 -2.1419647 -1.8411239 -6.384938 7.7751036 5.055114 6.481718 -0.57907015 -2.905869 -0.84601367 1.4028091 1.0132964 -1.2519221 -4.783332 -3.9007075 7.137912 -2.251204 -1.4053289 -2.168001 2.4316072 -0.06459166 1.6204836 0.9360756 1.6450737 -0.12471109 -1.9700294 -0.24641955 1.494116 -4.99224 -4.1254463 -1.852638 0.08544621 2.9975693 -0.18402635 -5.004339 2.8354359 0.29341862 -2.838656 -1.3135103 -4.5622334 -2.014245 3.2171152 -0.9812642 -0.36398304 2.0107415 1.1124817 3.5360475 4.735963 -0.7933174 0.5452099 -0.49490783 5.5756946 -7.5939393 5.167882 3.0908463 -4.2740617 1.652561 1.4512899 -0.14921208 -5.755652 0.637906 4.8776684 2.360016 -0.4362026 -2.555169 3.3554423 5.523748 -2.3752365 -0.10615955 -1.3333246 1.5698851 5.295498 -6.495519 -2.5721233 0.95994943 -2.7802536 0.18096814 3.2441194 -1.4413915 -8.520486 2.2472513 0.001806438 2.4606073 1.931615 0.12197304 3.235722 -3.9658828 -4.662686 2.3305035 0.42925555 -1.375248 7.5655823 -1.6108633 4.45126 5.813691 -2.0216253 -2.167383 0.9426597 3.7660875 2.3255363 -0.469051 0.8892545 0.28328615 3.4838428 1.4732866 -3.052523 0.4365468 2.7100208 -0.92276144 -5.109743 -3.0719037 2.4071827 -2.2512484 -4.936365 1.1581911 -0.2546206 0.99987763 1.7146564 0.09069541 2.9392715 -0.6014565 -0.71168387 1.9154798 3.8066251 -2.8588119 1.9942995 0.336557 2.7293634 -1.382051 2.1441734 1.4216584 0.3395663 -0.4722995 -0.9637232 -1.2785606 3.6775982 0.978484 -1.8512157 3.6653311 2.0045924 -2.2648308 3.213451 -1.6368098 0.81538844 1.422431 0.62134576 -1.4977406 2.5060194 -1.6922013 -4.4274316 0.4695629 -3.1477833 0.027130574 2.8758953 -1.3824002 -0.06581099 -1.5445141 2.5230367 6.1990676 0.7264959 -2.1915922 -1.1159139 -0.3029085 -2.5048976 -1.3811848 -1.6799477 -2.9757764 -1.3244143 -2.2712452 -0.54196036 -1.3803738 0.56209564 1.4964365 -0.12631087 0.37224606 -1.6263893 2.2996802 -0.48875535 3.1609812 3.90629 0.28957987 -1.6264458 -2.0630305 1.5468396 -2.5844445 -0.09024619 -2.9250078 -0.41554716 -4.9713893 -3.7219076 0.8096632 -3.8421183 1.5907824 1.2310838 1.1085889 0.9295454 2.3821967 0.60843503 -3.6133513 0.7251451 4.743674 3.3721414 -0.57226396 3.2133076 4.8869143 3.1601796 -1.089824 -7.8394713 -1.1518435 -6.0580287 4.391998 4.941425 -1.6758734 3.665763 -0.17690647 3.6403859 1.6648266 0.2935149 1.2994272 3.8880534 -1.1447912 1.4240165 -1.1834431 -0.92498165 -0.39691156 2.2590091 3.702521	(E)-sinapaldehyde is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has a role as an antifungal agent and a plant metabolite. It is a member of cinnamaldehydes, a dimethoxybenzene and a member of phenols. It derives from an (E)-cinnamaldehyde.
122391241	-8.377191 8.202682 2.093884 -3.9958436 -0.1719929 -21.798132 -10.917784 -0.76922953 3.7200136 2.0775425 15.319719 -18.082598 -3.1133506 25.23518 14.01195 -0.32197648 7.9097447 -3.2738314 -32.182064 16.465342 -8.524485 -13.755823 -1.5199125 -12.211262 -4.9476323 1.1318161 -2.7241182 16.675825 -3.7283344 -6.409056 3.842508 -4.563514 7.9607277 11.560893 8.570076 8.009055 -2.5183473 8.4362135 2.4932473 -3.6716568 -7.606555 5.0657835 -5.64098 -11.430968 4.666954 -7.7286096 12.764545 -5.618174 4.259362 20.864887 14.021087 -3.3294375 8.483596 5.614752 5.6754813 3.6282504 -9.17422 -0.23787308 -7.8605847 -4.3713236 -6.02642 -9.026927 -3.8701909 9.117414 -0.9409721 -6.0194273 5.28694 3.0408363 -0.79582626 3.063262 5.70162 2.579084 -4.4903116 5.20658 -5.1312222 -6.9351687 -19.735218 24.448677 11.310223 14.59059 -3.702315 -11.140511 -1.747455 1.004917 5.4101467 -4.060305 2.2660842 -3.0636141 23.538677 -7.1670556 -4.810168 -12.287812 1.02615 0.14088595 5.282718 2.36613 7.148507 2.8539634 -5.5773463 -0.7382514 5.0380335 -11.7959 -17.090097 -6.014604 9.759275 5.682869 -0.6205688 -8.060563 4.8966513 2.5171623 -10.122756 -2.9513555 -5.0369925 -1.8320287 18.960356 -8.906814 -2.2536807 0.51412004 8.532175 11.230131 12.864461 1.9905444 -13.638449 -5.022007 15.550173 -22.121632 16.20588 14.4552765 -15.39595 5.774548 4.2569537 3.9559731 -18.248734 7.4599895 25.822428 10.171693 -1.142736 -6.358267 13.114752 16.04019 -11.653831 -3.4158654 -2.186348 8.382683 27.89083 -16.222158 -5.0668554 7.3101077 -13.761586 3.5976813 17.28108 -2.2683516 -27.126505 6.9323807 -5.373712 10.294372 18.087763 6.386072 10.878409 -14.977421 -14.55383 0.8651708 -6.55476 -6.073558 19.95825 -6.456879 28.999619 12.093094 -7.593069 -4.692543 5.6967263 9.344891 12.239013 -6.2835965 2.4930346 -1.588492 15.361773 9.159955 -9.828671 0.9189295 1.3856909 -1.4879544 -17.401108 -4.5898566 8.495468 -4.9960823 -7.504588 2.939671 3.171649 3.6789496 8.630698 0.82765204 2.7189646 1.6906192 -8.608133 2.7570534 5.586186 -3.4456892 -0.80663925 -2.9085631 4.397437 -9.003355 7.5460587 10.207825 2.9596176 -1.620436 -5.786298 -2.573762 6.0986795 7.542024 -2.0892801 6.7921734 -3.7449076 -1.9409741 3.0325294 6.7266455 -3.4540358 11.021066 2.7786841 -8.210822 4.542773 -14.28428 -8.707688 1.8020134 -13.838209 -7.404524 7.956229 -3.06057 3.0628023 -4.96356 6.90716 18.106308 3.9336424 -5.228802 -4.733987 -0.7179385 2.3301983 2.976889 -8.068797 -5.97433 -0.63076013 -9.888867 -6.1324735 -3.0293612 9.302225 -0.9515726 5.009517 -5.0954847 -5.87769 2.7003393 1.3431296 11.396555 6.6862545 3.616319 -3.3844662 1.7362788 3.2205312 -15.597875 -1.2252461 -6.8829756 -4.2598906 -11.3093815 -5.41274 7.725945 -9.265343 -2.167769 0.15825382 2.8587239 5.4324784 6.0733857 6.3527474 -6.3675632 -1.573607 14.755974 24.905132 4.7201557 7.5072184 4.3158326 9.0170355 1.122005 -14.025757 -12.336246 -11.052034 12.150243 17.82863 -9.658911 3.5294733 -1.4711616 16.705114 2.6239333 3.3595235 -0.7252683 21.326004 -7.8723555 6.900424 -12.616934 -1.652051 -5.6129456 7.2350893 10.473133	Tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether 9''-O-beta-D-glucopyranoside is a dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 9'' has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a monosaccharide derivative and a polyphenol. It derives from a (-)-(7R,8S)-guaiacylglycerol and a 3',5'-di-O-methyltricetin.
70678737	1.3019568 7.6049576 -2.6496596 -3.6825874 -4.5148573 -12.70712 -4.75541 0.7421232 6.22393 4.8072844 4.540455 -7.7347174 -1.5302418 13.640721 6.419461 -0.99797314 9.483055 -2.826511 -17.391806 6.6303854 -2.4420378 -13.034803 -6.4229975 -3.7322013 -4.039721 -0.39330816 1.2898988 11.359231 -1.506774 -6.48367 0.36426145 -2.2485127 2.936664 8.113187 8.868871 2.213995 -0.94592845 6.0985093 0.15641959 -0.9492601 -6.0404706 4.164338 4.1427813 -7.2086535 0.120505795 -2.5883372 4.9728365 -1.6181263 -0.5348936 12.1282835 8.323901 -3.9625556 5.397497 2.8185723 4.2445297 4.801454 -6.652303 1.9114894 -2.7084801 -1.094382 2.3333097 -5.530788 -3.4426365 6.7372475 -5.1287017 -0.55524373 3.1976879 5.543684 -3.4527233 1.1141802 2.9637024 2.6952043 -5.5716705 0.22811319 0.98886883 -5.624928 -10.1593 12.405741 7.8082666 9.692321 -2.5536945 -5.901266 -1.4595078 4.8680315 2.1063082 -3.731361 4.0503206 -3.7044945 12.125649 -6.225463 -1.2739831 -3.2754133 -2.785666 1.3922927 -1.0584015 2.7139082 5.1090713 3.0931182 -5.4135776 -1.6466918 3.4137177 -10.365253 -13.115616 -0.7146884 8.762828 2.2849529 -1.575777 -5.047016 -0.15981378 0.92145026 -5.552301 1.49736 1.0074886 -2.3882325 12.802279 -5.6864853 0.7926988 -0.13911542 6.2695866 9.862757 4.842526 0.46212557 -7.224197 -3.1354542 7.5895686 -13.643817 10.761951 6.144222 -6.989707 8.049746 3.610458 2.94134 -13.53699 4.1334314 19.398067 6.5864263 2.098115 -1.3206985 10.919428 14.65538 -7.072058 -1.8673635 -2.4148028 3.3527744 11.83529 -9.334868 -7.3720827 5.3291364 -9.991994 1.0553846 6.880302 -1.4791126 -17.216673 3.9858787 -0.7192956 2.0480142 11.555616 5.49829 5.22353 -8.012429 -8.362117 2.5560944 -5.1797037 -4.3736515 3.679711 -3.9105458 18.278482 6.049415 -7.680877 -5.177467 1.8043816 6.9029517 7.2842 -0.7666324 -2.0626702 -0.5467264 5.6243343 7.922356 -3.203611 4.0106125 -1.8015381 -0.60193485 -12.675773 -3.542052 2.733214 -4.7066684 -6.0387645 3.040481 -0.75862616 1.0059392 7.4219656 4.7851133 2.6257923 1.5406599 -3.310436 1.3080337 7.2395506 -1.8974352 0.2496573 0.6961402 2.2208092 -8.157838 4.640586 9.394466 1.5097601 1.7633508 1.7127488 -1.9071162 5.806559 7.292688 1.6373729 4.915776 -3.9671764 -3.5582578 1.7117186 3.0477166 -1.0500529 3.273949 2.3542407 -2.4774888 2.1271946 -7.1110177 -3.6736991 3.4721212 -5.1082535 -6.9148936 1.3496885 -1.5197954 4.5088496 -2.283308 5.361538 6.580645 5.0233006 -2.6223028 -1.7601492 2.0145185 2.746951 0.101289645 -3.2799082 -7.4969006 -3.0651917 -5.0574613 -7.5978565 1.1527774 1.7331185 -2.8220713 2.480158 -0.11782414 -2.0736353 -3.3236084 3.5441535 6.4895525 -1.775332 3.541463 0.2711556 4.6585546 2.5281615 -7.9284987 1.371168 -1.3461572 -4.927146 -5.814246 -4.03589 1.986056 -6.90864 -0.7439505 3.8731804 1.9818056 3.9878356 1.6094033 3.3320796 -2.3765407 -1.4583822 13.106659 9.516942 0.78811276 2.3314292 3.6482508 1.795709 -1.1178278 -10.989629 -6.24164 -3.699605 4.2124376 7.415335 -9.89302 -2.9742765 -1.4518316 10.758761 3.541683 2.1504345 -1.5179241 14.862152 -0.31674242 -0.18406564 -13.262507 4.0067353 -3.7395792 5.1436777 7.2930436	Alvaradoin N is a C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a member of anthracenes, a C-glycosyl compound and a polyphenol.
5317045	1.5890828 1.5598857 0.54224795 -2.767552 -0.867494 -1.7323151 -2.0580065 1.2270145 -2.9241397 2.6657536 4.3872766 -2.7473063 2.2839785 -0.46150872 0.16453502 -2.2869112 1.3074594 0.99028945 -4.260645 0.0032924712 -0.6432562 -1.9151978 0.34475005 -4.230748 -1.717123 1.1176727 1.4344599 4.7629213 -2.230982 -3.1530318 -0.047912918 -1.7806579 -0.8102321 2.3978047 3.9247735 2.8182678 -0.2920091 3.6597445 0.44037226 2.3955061 0.81299317 -1.7205317 -0.40663055 -1.6278749 -2.765104 1.1220958 -0.35649616 0.31973448 -0.3024061 1.7912996 3.1467924 0.9833216 1.7497816 2.5596018 1.0091543 -1.7491802 -0.17999098 -0.38727984 0.21083024 -1.6766952 0.26638022 -2.777518 0.5511896 4.7753806 0.4958345 1.2757518 0.74660814 -0.43678465 1.9474945 -1.6175548 1.461296 -0.3714952 -3.359708 0.9269864 -0.97379184 0.21377383 -2.0990524 2.3842058 1.9604352 0.89635926 -2.5053015 -0.36671665 0.078660354 3.8256767 1.125694 -0.8025872 -0.52302206 -0.5369564 3.98602 -2.1822038 0.45483854 1.8414344 2.4724615 0.31849253 -0.40857172 -0.12730038 1.0572293 -0.25715426 1.2317095 1.0650191 1.9340483 0.26099065 -1.9732598 -0.43687755 -2.7100644 2.349492 -0.002381891 -0.41335338 1.2338765 2.647621 -1.6748174 0.9226033 -4.5406933 -2.0496316 0.16207515 -0.18042007 -1.4118837 3.1985574 2.2215064 3.7165718 3.9320524 0.41369343 1.1500987 -0.51557684 1.9497813 -5.954362 3.411485 4.190506 -0.6765786 3.2797272 3.6346254 -2.28339 -3.4131956 2.198038 2.6747487 -1.0492209 1.2046409 0.6143926 5.7410774 2.295896 -1.433452 0.22071779 -0.5295213 1.8438895 3.2366729 -6.9806256 -2.023532 3.3258426 -2.6641273 -0.10075885 -1.0656414 -0.3317954 -3.7670321 1.5432563 -0.13210443 -0.2517484 0.653809 3.1573958 5.288133 -1.6723604 -4.5580773 1.8101846 -0.7889777 -2.7663727 2.9020698 0.0833979 1.4652246 4.4178033 -3.0010607 1.7402382 1.2863052 4.7416134 -0.29291815 1.9022567 -1.193015 0.09655525 4.8354044 2.6856303 -3.122151 -3.4488332 0.52932084 0.26500428 -2.6754177 0.59609973 2.1977634 0.99905086 -2.4192386 0.3726197 0.70640177 2.075049 0.79410255 4.472287 0.47568977 -0.55952394 1.3183537 1.2914398 2.7228239 1.2467788 2.1191719 1.3898654 -1.235506 0.12594576 0.67908174 1.4417537 -0.43016458 -1.9847733 0.820416 -0.8209754 1.1731169 -0.036839496 -1.8911148 0.6130271 2.5844738 -3.3447194 1.5440642 -0.69056 -0.93135 -1.935088 2.0389307 -0.7968285 -1.1190165 3.9467132 -2.9365377 1.9474506 -5.3370843 2.4102094 -1.749034 0.2157934 -1.8409613 2.0687237 0.9114005 1.1453826 -1.262851 -2.2384558 0.63954043 0.17167062 2.4477623 -1.5424203 -2.570606 -1.6381373 -0.7849322 0.227583 1.2625308 -0.74598825 0.19249482 1.2614949 0.36867538 0.17258725 -2.0395863 3.0584745 2.155507 0.048322253 -0.38339832 0.88056135 0.76072764 -1.8101647 2.8195286 -1.1862334 -1.9260377 -2.217972 1.0251511 -2.1414356 -2.0869775 -1.5800861 0.6600436 1.6826489 1.5760714 -1.0648036 2.8113253 -1.0750308 -1.2936362 -2.1610944 0.7315821 1.708164 -1.208219 2.857345 -0.9115601 0.81075406 2.784349 -0.98528874 -3.6927807 2.2290516 -0.97005147 0.02383779 2.1650631 1.816347 0.8829281 -0.9291159 2.2647984 2.891451 2.8792782 1.0589744 1.6922021 -0.6767667 0.7224789 -2.4138207 1.3138878 0.36947742 0.7197787 1.706382	(3E)-3-nonen-2-one is an enone that is (E)-3-nonene in which the two methylene hydrogens at position 2 have been replaced by an oxo group. It has a role as an EC 2.5.1.18 (glutathione transferase) inhibitor and a fumigant.
9825161	-4.2550926 4.858266 -2.5991268 -2.5351825 1.2103928 -8.776997 -9.03669 1.5912955 -2.2339087 0.6515876 10.470904 -10.691401 0.86910367 15.32318 7.7529907 -1.5951179 6.6926894 0.38231826 -16.546762 9.138045 -5.6016707 -5.468545 0.9432219 -8.902688 -1.1519514 -0.4604337 -2.1150043 11.740471 -2.7152653 -4.5724154 0.10147464 -3.1125398 7.1903195 7.7087345 1.1283199 8.359817 0.64349914 5.2105026 2.514943 -0.8099138 -1.8779417 3.3204658 -2.1677139 -9.146772 2.4889379 -4.7566843 10.242167 -8.691792 2.6511323 5.128534 7.010192 -3.279623 5.4400444 6.846639 -0.4113874 0.41614223 -4.612355 -5.757086 -8.701773 -3.1646178 -3.4257941 -0.36682823 -2.068662 6.2421174 -1.5921445 -0.969996 0.4760736 3.0628881 -0.62711483 4.767988 3.0009089 1.5626154 -4.825609 0.36349535 -4.0494556 -1.8039148 -7.414608 11.820751 11.3377075 13.557708 -0.5332494 -6.9519386 -0.5502067 1.5870181 0.365726 -2.056028 -2.3997245 -2.918189 12.461478 -2.1399722 -4.6542673 -4.915732 1.1846124 1.1891272 2.3469713 3.8081753 1.3858476 -0.75947297 -4.713887 0.3693383 -0.048553593 -7.6424365 -9.052129 -4.395046 2.3480332 2.2921374 3.4657047 -10.128292 2.7184215 3.3536286 -4.8901677 -5.502382 -8.799509 -1.729131 9.670564 -5.212312 4.6825876 1.2920152 1.5778077 8.466814 6.577805 -2.7361867 -7.2735324 -1.4272294 11.700804 -11.241512 10.824557 6.2292213 -4.593778 4.3271465 8.747143 0.18950939 -13.581579 6.3773923 13.574709 5.4030538 -2.7736406 -4.8001075 5.3935122 10.291622 -5.2354503 -3.6559894 -3.375256 4.6688476 11.515023 -9.999166 -2.819379 2.6070187 -8.985071 2.9675586 10.87706 -3.0060883 -18.08011 2.3194833 -3.6625159 2.4026902 9.267653 -0.6181954 2.7175124 -11.485115 -6.6584706 -0.3742307 -6.5038195 -5.3640122 11.62135 -7.3293304 13.081292 9.464295 -5.808779 -4.017128 0.1137204 -0.29584873 8.48283 -2.4257848 5.9340305 -4.8488245 6.248553 2.505284 -6.888799 -0.99271476 10.073904 -1.2657077 -6.1184044 -3.987905 7.8664536 -2.948792 -10.271715 5.8433995 -0.04427824 1.5881541 8.91051 -2.1924427 0.5999793 -2.440138 -7.1827693 -1.3260891 3.8842173 -4.4252863 -1.3562785 -3.846263 2.0750768 -10.66881 4.548676 3.2903996 -0.7929135 2.0482235 -0.12049786 -0.95960504 7.5426087 4.2284803 -4.926999 10.468184 2.545143 0.20212017 8.643598 1.5897352 -3.0363307 5.7494016 -1.6582396 -1.506547 4.938658 -11.598819 -9.545424 -2.042697 -10.803811 -1.4602085 10.64568 -6.1200013 2.529339 -7.051766 3.5533612 13.201078 0.17692849 -4.7955523 -2.1923485 2.3920422 0.22608992 -0.437888 1.8952951 0.6256728 2.9724326 -6.2145114 -4.347934 -0.36849803 -0.08086653 -3.1835632 7.534877 0.5251162 -4.383282 2.824247 2.4347303 6.038342 8.697236 -0.6006112 -7.2616167 -1.1593549 4.707504 -7.344921 3.4720118 -9.155311 -0.40107405 -6.704163 -7.2713175 7.169984 -7.848415 0.71749413 -3.4435394 2.2466307 1.9318715 5.7493873 3.7951658 -3.9973347 4.561941 11.940368 14.642752 -6.663473 5.770644 7.0496974 2.474082 -1.8279331 -12.702864 -10.711692 -9.677118 9.505198 8.123501 -4.8903017 8.4148655 -0.56911635 6.0145535 -4.2747006 3.7286026 1.4828025 10.031318 -6.309622 3.9230564 -4.4802957 0.24088812 1.2514349 1.4559 6.6026177	AS-I-145 is an indolecarboxamide obtained by the formal condensation of the carboxy group of 5,6,7-trimethoxyindole-2-carboxylic acid with the 2-amino group of 1-(2-chloroethyl)-2,4-diaminonaphthalene. It has a role as an antineoplastic agent. It is an indolecarboxamide, an aromatic amine, an aromatic ether and an organochlorine compound.
91825597	6.1063256 12.263739 -0.16658577 -0.68715125 0.66454077 -15.030235 0.6577145 8.33515 10.724526 4.343742 7.1983843 -7.294302 -4.984991 14.098438 2.610908 -2.2579434 5.772298 -0.82960975 -22.473587 11.455332 -10.552021 -13.866531 -11.958598 -3.627355 -10.016734 1.454688 -1.1590328 10.950234 -1.7088416 -8.710198 0.4613658 -1.362434 2.2178464 9.25047 16.396786 1.8251309 0.36002067 9.136529 -4.360885 -3.5979223 -7.794424 4.171747 0.7829293 -5.3616533 -5.9608564 1.325517 4.364187 0.79478884 1.1076816 6.2745323 12.499446 -7.5007133 8.530375 3.820976 11.146386 -4.7012067 -4.269034 -1.3247663 -10.106977 -2.0608864 3.6609087 -2.6529214 2.0575402 8.66672 -4.5897017 -0.47479883 2.6698637 5.7477274 4.7845216 -4.945146 0.8793221 4.3666325 -12.105128 3.3883796 -0.07405771 -2.8628895 -15.635773 9.096591 4.9250183 5.512834 -7.237211 -8.433665 0.7596196 3.5410316 -1.9712306 -3.5455449 11.942162 2.8053544 9.219352 -6.210081 -2.244478 2.4086673 1.4208292 0.9093976 -8.515785 2.4056306 8.801823 -0.6399157 4.238229 -3.6442928 5.415648 -0.7269354 -12.928558 -1.4345781 7.7861586 0.11795256 1.2072356 -6.258753 0.874213 10.310404 -10.231266 -1.3491672 0.96863645 0.099734545 15.182919 -4.083317 -0.43853572 -1.724264 10.916305 5.156053 11.584266 0.5652798 -17.714998 -2.8522992 8.621868 -18.012094 18.02837 7.5440006 -3.9981658 10.292934 5.0284452 2.6764493 -15.96705 13.227809 19.620733 2.8171625 12.992385 0.47002015 12.160952 15.288309 -0.050993316 -3.3488958 -1.0269213 5.992849 18.593872 -4.414488 -2.8302503 19.059563 -12.3417015 0.9772725 9.357294 5.719097 -18.795979 -2.9308352 -1.1532173 3.3973243 15.633374 10.776527 10.291131 -6.2111893 -11.144945 0.9867343 -17.16327 -1.5642018 3.3209274 -8.915765 20.565847 8.267326 -13.971568 -2.6214645 7.172024 8.56893 7.731731 -5.072798 -2.0610285 -3.7827272 13.419572 9.046751 6.7554154 3.5194278 -5.358493 3.5308638 -5.452095 -1.2303674 2.832766 -5.574578 0.21391813 -3.423219 2.284967 -2.2982347 6.551046 8.441074 1.0563567 0.7398915 -5.291436 5.06375 0.818279 -4.0979548 -3.8269417 3.2396772 -3.8116803 -5.562125 6.5695925 11.514011 7.9506903 4.918977 0.094304815 -3.4661915 4.5719104 9.524847 3.6698527 -0.51181805 -6.070221 2.559153 -4.791195 4.883502 2.233012 3.781287 3.4276633 -4.551107 -4.150107 -7.8874264 -2.8781178 3.8232057 -6.450575 -11.2622175 -6.4267964 -4.10515 1.7970353 -2.400369 0.55380493 5.7225394 2.101539 1.9656016 -2.85145 -1.1271113 9.8937 -1.7896186 -5.028731 -4.545271 1.3764687 -6.105216 -5.016171 -3.3545756 7.1170325 -1.1910689 2.3482122 -2.0546134 -1.7647743 -2.827366 5.141693 4.8057537 0.9324564 2.7407174 2.8972108 8.383933 0.12042692 -15.144917 -3.028985 1.4147793 -3.8131979 -1.4701691 -2.3825507 -0.9526443 0.9243988 -3.8272529 2.4663658 0.41530794 4.599238 -0.2548656 2.1288657 2.4601338 4.4508877 -5.2904477 13.801162 5.7052145 3.4948866 -9.455819 1.5315273 3.3204856 2.2935476 -8.448818 -5.5142817 2.325119 6.248026 -11.468764 -4.608158 -5.7519794 7.912665 0.48737758 0.8754455 -5.784541 15.054743 -6.292606 1.1181982 -11.09975 -5.6062584 0.3611856 2.383006 6.2550235	DTDP-beta-L-daunosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-daunosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-beta-L-daunosamine.
68231	0.98500395 2.6606069 -2.2051005 -1.531495 -0.042222083 -0.74089384 -4.2677593 1.2300218 -0.013591528 1.514298 2.9101012 -2.4123037 0.43198305 7.813419 2.092399 -0.0032619536 3.0795517 0.07486999 -4.929645 2.292086 -2.553731 -1.2749292 -1.2731636 -1.191992 -1.0849835 1.0090129 -0.72304535 5.6955 -0.63771784 -2.2195504 1.2293615 0.26757008 1.6031629 2.7399302 2.2037992 0.6244912 1.2791891 1.8809624 -0.83913815 -1.2721308 -2.2145379 1.6235152 2.9177027 -2.1613889 -0.4133044 -1.7771056 3.1058447 -1.6826512 0.98012596 1.7917581 1.6098915 -2.0879338 2.0095224 0.64660656 -0.45085356 1.2414361 -1.4704636 -0.9999763 -2.4773223 0.02775541 -0.9388068 -0.49610573 -0.6649341 1.8351063 -1.2464793 -0.45159832 -0.59714437 2.0339096 0.8029312 -0.80873406 -1.1679969 1.9968508 -1.5757681 -2.0051413 0.41454202 -0.570263 -3.3341472 3.2020178 3.9802742 3.014781 0.066905014 -0.21412861 1.5210549 2.2403245 0.3410179 -1.6897616 1.9682063 -2.8324196 4.9851317 -2.6105022 -1.5961848 -1.1634142 -1.1950786 -0.24524538 -0.6151992 1.9221811 -0.75241953 2.278348 -1.2583733 -0.9746344 -0.11628675 -4.6932025 -2.8995183 -0.87210613 2.9152505 0.33404097 -1.1954215 -3.2858593 -1.1213108 1.8990368 -2.1304004 -0.95125484 0.27198106 -2.317381 3.440057 -2.8826036 2.370348 1.2230036 2.3854237 2.9198775 1.1653093 0.6945181 -2.5191178 -0.71902883 4.2697344 -5.048994 4.876099 1.4060205 0.3424923 2.1706216 2.1567597 1.5525973 -5.5270305 1.1926447 4.843378 2.3414395 1.3242937 -0.46131703 3.1006954 5.187821 -1.3179555 -0.5043396 -1.1318285 2.0717084 1.6299067 -3.3785233 -1.1664735 1.8137656 -4.267644 0.8350878 1.0576558 -0.33743125 -6.195379 0.35612732 -0.57201445 -1.4718523 2.5503047 0.86071914 0.7584302 -4.011017 -1.4862025 0.963778 -3.7026153 -1.3190109 -0.67925006 -3.0649939 2.9906301 1.8198912 -0.91951495 -1.0578327 -1.8141594 -0.3684061 2.8862858 -0.5219861 -0.7483611 -2.3940256 -0.028581321 2.162369 0.21616876 1.0133897 1.4582008 0.49975795 -1.7729658 -1.0010726 2.8883545 -2.2456722 -2.7457242 1.4791355 -1.0894675 1.2921747 4.5449886 1.2933621 0.6289017 -1.5707685 -1.2177608 -1.5684179 -0.4389835 -2.4021964 0.23744346 0.27233487 3.3719435 -2.2291384 1.3161113 1.6206679 0.15078717 3.2131355 -0.4767457 -0.19601324 2.5425272 2.7575495 0.5887249 2.2124934 0.9821971 1.4522247 1.7951995 1.0431919 0.618145 1.4475949 -1.4436424 -0.34065524 1.9666145 -4.2567782 -3.0433295 -1.2790446 -1.7468508 -1.3362432 1.9429426 -2.152578 -0.15933597 -2.2352796 -0.5439968 1.8777173 1.7966421 -1.5287855 -0.25391242 1.6214652 -0.7240639 0.8218986 0.9615922 -0.7979167 -0.59939885 -3.302016 -2.6459525 0.31012312 -1.0346063 -0.6016724 3.4306483 2.1329315 -1.0134498 -1.1192927 0.69496006 2.3348064 2.0833807 0.63502306 -1.4186064 1.5580691 2.4641182 -2.4016404 0.07358883 -1.8340566 -2.1477358 0.5688 -3.1283138 0.8319027 -4.812549 -1.2497891 -1.279469 -1.107821 0.76388896 2.4177635 0.35744688 -1.2300909 0.2648278 3.753529 3.4273942 -4.5188255 1.1874436 1.2400129 -1.1026483 -1.579598 -4.0436354 -3.0904598 -1.5014551 3.2040012 1.5405439 -3.8145478 -0.9928541 -0.79450846 2.488237 0.60606456 0.39779478 0.4335711 3.2593734 -1.6439126 -0.7466576 -2.8338323 0.6979249 -0.57004714 -1.2050513 2.1291182	Actinidine is a member of the class of cyclopentapyridines that is 6,7-dihydrocyclopenta[c]pyridine bearing two methyl substituents at positions 4 and 7. It has a role as a plant metabolite and a pheromone. It is a cyclopentapyridine and a pyridine alkaloid.
129626719	-1.9279182 10.360754 4.331844 -1.9903231 1.8970013 -24.87464 0.5731059 0.62505376 13.96259 5.572963 -0.3082024 -6.9704266 -12.529017 9.483246 5.477148 -3.4740446 6.718524 -8.639099 -32.72327 13.090533 -7.5562325 -18.956156 -13.418753 -8.503342 -12.658208 3.7110178 1.2829889 10.325624 0.94674 -8.009199 3.3580573 -3.0113375 2.6487586 11.57188 23.365023 -0.0684135 -7.6086917 16.443745 1.5373409 0.678349 -13.563591 3.2699528 -3.0338051 0.0032705516 -5.8551073 -1.4552207 -2.4687505 9.050877 0.3083123 27.2739 9.332508 -3.855353 12.672314 1.177612 18.750183 -0.8360067 -4.238078 9.73962 -4.6776896 -3.6604066 2.6906972 -10.21107 1.7064245 10.3435 -6.34265 0.22819307 5.032963 4.1610537 -0.06405314 -8.697697 0.35199705 6.0904484 -13.2235565 7.7396407 -0.40174702 -7.5502887 -21.590607 16.328129 -0.9412994 5.20284 -13.922973 -8.262032 -5.4765363 5.747499 6.926996 -3.0629878 11.060464 3.4481235 13.479561 -6.2807317 -2.1758208 0.8903911 -0.46402577 2.7346566 -3.0581563 -7.5081697 10.216559 3.056718 2.8569376 -2.5638683 12.904593 -0.37781525 -16.296902 -0.6551647 9.294755 6.997839 0.37965956 -0.30593807 2.54549 8.181246 -9.857034 8.564119 2.7306554 -2.914403 19.025324 -11.839878 -4.85885 6.9670253 13.667705 11.41166 13.405528 5.458528 -15.46525 -4.298354 6.719622 -28.693708 21.811811 11.37896 -14.637881 11.578133 3.2540586 1.2614146 -14.94678 21.238323 27.50046 6.4183984 7.1298347 -2.587652 20.86217 17.301657 -12.24014 0.31746 3.3780463 5.5271926 28.579815 -12.772269 -11.376178 22.825735 -18.673382 3.498116 12.379858 5.8888097 -11.750477 5.005936 -2.726018 9.474052 24.116533 14.57317 26.867601 -6.1236973 -24.289455 2.291019 -10.958201 -2.8628738 8.560611 -2.7906 36.016083 12.044614 -14.331227 1.8467864 11.918407 16.771605 8.511267 -2.4689841 -4.4352565 -0.29753307 17.41936 16.098965 -7.493809 -6.6462727 -12.503777 2.896793 -13.932967 -0.9690617 3.2860878 -3.496932 2.768349 -8.9861145 5.070036 0.4705548 9.47179 10.396065 2.4522314 7.932228 1.3375151 8.255495 2.3564835 2.9745917 3.984631 3.459663 -1.3176701 -2.3153543 8.107429 18.179369 7.1278887 -2.8893907 -3.9815283 2.0107892 -0.8925981 10.6451025 0.8500197 -4.75239 -9.008106 -9.050369 -6.6871457 10.651602 -3.4346669 0.078145504 6.8590665 -7.335303 -3.6210284 -0.6687304 -1.1333535 12.189642 -9.475274 -11.7505455 -13.624185 3.4225755 5.3799615 6.848404 0.9494612 4.670636 2.1916573 0.798483 -3.1225357 3.0409732 17.216045 -0.6282104 -17.751549 -7.2429833 -4.2522717 -1.6811676 0.12779924 -2.220929 11.665482 3.0123498 2.666975 -8.814252 -3.1117754 -2.0844321 5.3628097 3.5151768 -8.058388 7.6307106 8.367993 9.546227 0.4331588 -20.860048 -8.4787035 4.3973517 -8.857719 -8.28154 2.8743598 -3.3258078 4.723865 -5.294534 8.189317 4.730918 12.456591 -2.8745797 -1.0511168 -0.31325498 2.0010562 1.5070629 18.904196 18.211287 -3.0817316 -10.326512 9.221775 6.7886724 -0.7746816 -6.0923023 0.70364463 -0.5776518 13.759658 -10.62616 -6.039394 -5.9047947 15.568821 4.995502 6.9185166 -5.8155785 22.502302 -2.2211974 6.530943 -19.88283 -1.9813538 -5.2572093 9.444457 6.110948	Beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp2Ac-(1->3)-beta-D-GlcpO[CH2]5NH2 is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
6971019	-0.08494022 1.4527187 1.2715851 -2.412974 -2.7058682 -4.173085 -0.53595984 0.34180218 -1.1869054 0.49421442 2.9639747 -2.9242234 -0.1516262 -0.8426229 -1.3165398 -1.1580013 -2.7832446 -0.394178 -2.5312521 0.8360162 -4.342387 -3.0869775 -2.3023808 -2.4171934 -1.49146 1.5658033 1.0855229 1.1808062 -0.19891466 -1.964585 0.26402783 -3.6157565 -0.7175765 1.9615568 2.5667474 1.526319 -0.64111406 0.96686894 -0.033457864 3.5018687 -1.5342057 -2.1763828 -1.1648006 -0.478084 -1.478926 1.0543239 0.8665613 0.67550844 -1.5967647 1.9810843 4.2203026 0.14276765 0.9870423 1.6261437 1.4833598 0.1253629 2.3665104 0.45225495 -1.2055998 -0.5434663 0.008937389 -1.8100861 1.2238654 1.850269 -1.5055169 0.9514992 2.317546 0.50481534 0.032648228 -0.3136971 0.42018726 2.6982737 -2.1151638 -1.7813965 -1.9376106 -0.22950575 -2.2257588 -0.2301242 -0.32179636 2.7845283 -1.6504602 -1.5688814 -0.57207084 1.6089338 1.2322348 -2.5708227 0.69041616 2.04964 0.8846272 1.5814188 -0.8372016 -0.7712608 -1.0043986 0.46133184 -1.9032923 2.486942 0.123478055 0.68962014 -1.92632 -0.36444646 1.4847524 -0.48088798 -1.5595769 -1.5302765 -0.021523349 -1.6599028 -1.3885784 0.10020125 -0.65653217 0.49669415 -0.58112454 -3.0991535 -1.64327 0.6798733 2.3954024 -0.27449027 0.31017378 0.72814566 2.071271 0.90467113 1.6656907 -0.22031221 -2.195009 -0.2437711 0.2215078 -2.1044648 3.1673238 3.604181 -0.5757002 -0.94490707 2.5513449 0.31953153 -2.455792 0.4690239 1.7165108 0.0027175285 0.27487332 -0.4727015 4.1327763 -0.85551 -0.56685734 -0.8320827 0.31872526 2.95696 2.7974155 -2.7906408 0.86685395 1.2733849 0.14384103 -0.045603827 -0.6290529 0.8066139 -4.054209 -0.044742554 1.7102481 -0.3100141 2.2989404 1.0416776 0.9825251 -0.57321006 -1.9399583 1.2373556 0.107167855 -2.560172 0.57112813 -2.774112 2.616878 0.8786925 -1.8099288 1.2326986 -0.9548283 2.8460047 0.27432117 -0.4772364 -0.40949816 -0.94191295 2.923515 2.6119475 -1.0921558 -4.2727327 1.7968699 0.2699127 -2.105682 0.9348234 0.9566341 -0.712218 -1.5490189 1.0321113 1.7182171 2.442038 2.1478932 3.6884143 0.16823708 -1.3945515 -1.6481143 0.4117164 1.1697055 1.0160651 0.5945022 -0.21699873 -1.3653238 1.2586758 0.99190205 1.8137273 -0.04269155 -0.3339114 1.7677299 0.2845233 1.4688921 1.2255676 0.9970647 -1.1155684 -0.7715016 0.9241698 0.6593965 1.1967299 -1.9620905 -0.09543772 1.0429244 0.35670906 0.3486259 0.44277465 -0.54760915 0.7460473 -3.2322083 -0.77084816 -0.7666489 0.27066457 -2.5881815 2.3793848 -0.26992863 2.4779365 -1.6748794 -0.43524557 3.1576674 -1.5082614 1.1293979 -0.6255331 -0.2700937 0.30181634 0.7475343 0.7334028 -0.34228763 -0.79223466 1.7426337 -1.3964312 -1.8130453 0.9540804 -2.6255007 0.60131824 2.625954 1.1344703 -0.10036607 2.46949 -0.3871172 -0.08006272 1.4053376 -2.1646276 1.4818097 0.6007675 0.9938488 -0.97311026 0.3220364 0.06915019 0.28292787 1.6433444 1.7657329 0.5548912 3.5185814 -1.0232964 0.09544128 -0.14581019 0.28347844 1.4821208 3.5446403 -0.15579833 1.7513491 -0.0960532 -1.9958036 -1.2638274 -0.88331586 0.15049508 -1.7443135 0.7750051 3.1340246 -0.19197904 -1.3738847 0.99847656 1.6550003 -0.065178834 4.5435605 0.49402976 2.0329094 -3.7376418 -1.4935181 -3.2125266 -2.1618712 -0.22230998 2.544507 0.47873104	L-threonine zwitterion is zwitterionic form of L-threonine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-threonine.
132282077	2.9939342 3.9808846 2.4914804 -5.250627 -0.4461606 -8.290129 -2.197649 3.1887188 0.10526326 4.498146 4.6325965 -4.4935093 -1.5476859 1.5651873 0.7652099 -1.6866003 2.5996203 1.5144569 -13.360242 3.6672587 -5.318667 -8.728029 -3.764177 -9.85265 -6.0212436 5.51549 1.7267618 10.240419 -3.014393 -4.9737086 0.31799936 -3.7941217 0.084543645 5.9709806 11.948092 3.7603073 -3.6025677 11.408131 -2.2366848 3.8861885 -5.133999 -4.2923946 0.66221035 -0.5813062 -5.1810207 0.30768156 -1.0425032 1.7022866 -0.86687124 8.473509 7.0578938 -0.2095395 6.5066137 2.373303 6.5695186 -3.2172499 -1.0292867 2.9305913 -0.54016256 -1.6525673 0.28688234 -6.558208 -0.5880997 9.8424225 1.8545524 -0.7094971 1.1060215 1.1571364 3.3174913 -6.327481 1.1698419 0.9796962 -7.099861 4.4087048 -1.5224648 -1.9828324 -7.4180565 7.8685384 1.5132682 2.8996332 -8.688816 -4.065262 -0.33293447 4.9110527 3.2023935 -2.1607413 1.9208336 1.3803878 9.23184 -4.8301477 0.6660844 3.820078 4.0524206 -0.24611944 -1.8948066 -1.9849601 2.7115319 -1.1222979 2.608773 2.2062695 6.5182104 0.9545793 -6.3483176 -1.6838089 -1.2527666 5.599875 -0.6745858 -1.5346519 2.4733155 7.722305 -5.630764 3.9036577 -3.827417 -1.6548496 6.9309754 -3.8622885 -2.6955278 4.032914 7.2513504 7.556604 10.326299 1.7907653 -5.680694 -2.2552063 4.779194 -16.794456 9.545367 8.40557 -5.1060114 6.1301203 5.8394704 -4.693965 -8.381781 7.4974923 10.220365 0.6229855 5.388907 0.5513782 11.748126 5.4977665 -5.3793173 1.0197461 0.37121534 4.3848734 11.626126 -11.07862 -6.175742 12.576992 -8.24728 0.87278634 3.4145947 1.9571047 -6.2233047 1.1843851 -3.1246033 3.780173 8.251464 8.593003 13.882778 -3.0205812 -12.704772 2.5214276 -5.081164 -4.3480253 5.2862563 -0.73744065 10.558912 9.96559 -6.8693395 3.8040092 4.7482085 9.244061 0.6254129 0.34383076 -2.1915703 -0.74587333 11.440814 6.6211486 -6.713488 -6.883232 -0.9538618 1.1238765 -7.2093096 0.7795854 4.050757 0.8142058 -2.1440175 -2.1616607 3.0593507 5.1092505 4.594761 10.360922 -0.16660157 0.5469397 -0.024558976 4.3326373 2.6386857 3.718826 4.4013233 2.490706 -3.9939842 0.19154757 4.669837 6.7667193 2.7807393 -5.367241 -0.008353524 -0.9052785 -0.07344406 2.0858712 -2.0196047 -1.3021013 0.12440949 -7.666843 0.1137594 1.4261737 -3.2773385 -2.765569 4.5187464 -3.3510947 -1.6798018 3.9425294 -4.2814703 5.2872663 -11.928909 -1.082091 -6.098965 0.6659485 -1.8521894 4.491086 0.9314628 2.1619606 -1.6178675 -1.9955169 -0.9715734 -0.2620895 10.333761 -1.1579618 -6.944692 -3.0469558 -1.5229472 -2.6860363 0.27363956 -1.6603119 4.73992 3.1709447 1.522965 -1.6446171 -2.802448 3.0909088 5.698088 0.8498527 -2.3822248 3.397003 2.5567453 0.4875862 5.480062 -9.452291 -5.4642143 -2.289658 -2.0957963 -4.7335334 -1.0100925 -3.0754793 2.8531456 -0.9065062 3.4383948 -2.948869 7.3189907 -2.344292 -3.6537182 -1.8188124 2.3280196 1.6740599 4.2428303 10.248261 -1.5052701 -4.7856073 4.286661 -1.2966907 -4.052033 -1.1580794 -1.5862659 -1.6763765 5.8192563 -1.1071987 -1.3586164 -2.870258 7.4817963 4.805572 4.928725 -0.9321996 8.641098 -0.8001211 2.659006 -8.396258 2.4650412 -1.2721037 4.5000277 4.8617043	Oscr#21(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#21, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#21.
16109779	7.5961957 24.858227 10.081196 -4.4282618 -6.2618446 -52.23197 -0.9585212 -4.5222316 37.920998 20.175049 11.409099 -22.199211 -31.460724 38.30061 18.340528 -5.442067 35.94138 -23.805817 -73.59087 36.09533 -16.965317 -52.01613 -40.386543 -7.9672537 -38.70832 10.178235 1.371116 35.60975 6.392375 -20.845236 13.389049 0.34695196 5.3341684 30.4206 62.85656 -6.9878025 -14.5887575 32.820335 -3.320431 -4.588926 -42.67021 15.894842 15.614017 -1.9027205 -8.317711 -1.1896278 -1.3011113 16.33545 -8.579103 58.705807 25.872667 -20.067667 29.851406 2.0666149 40.13476 18.00037 -12.918476 39.018913 -13.813612 -4.6815968 21.93467 -31.689959 -5.4161654 38.386044 -19.96356 -10.912417 13.669005 16.53945 1.1090318 -29.445576 -11.739684 10.336905 -32.257286 10.710296 10.972841 -21.218866 -41.857536 48.30774 2.842877 12.487722 -26.26131 -19.845652 -12.75837 18.78132 14.717386 -12.629322 28.26047 -2.6492438 34.87325 -15.306992 6.623739 -6.1576943 -10.893606 6.3848453 -7.307415 -6.749587 19.596674 13.203817 -7.8317037 -15.321597 27.948038 -18.199945 -42.01083 1.9070891 36.17857 23.353256 -9.789028 -11.579765 -2.2229776 24.904356 -28.338964 27.22093 21.038685 -7.341776 53.094498 -32.963703 -13.944765 8.431507 37.628357 31.679195 28.95218 16.189074 -36.670258 -12.332295 29.815905 -69.88362 51.055077 23.981127 -38.451496 29.429554 -4.3179646 9.745435 -42.96968 42.7193 68.47506 20.850418 22.067833 -5.746026 47.54821 45.270634 -29.434399 1.5412627 14.325599 14.090697 54.755116 -24.389254 -31.847939 48.000275 -36.849438 4.7121367 14.480973 11.179141 -28.071537 11.728619 7.416019 17.374401 52.394745 32.52305 59.59317 -16.9274 -51.936813 3.7346556 -27.588688 -3.1125982 -4.279705 -3.5847666 89.033615 21.34164 -35.04497 -9.339464 24.150099 37.049873 19.619345 -8.127093 -14.065179 -0.7455292 24.594385 36.03923 -10.775151 1.1071937 -38.91417 12.957175 -36.707893 0.27485353 10.172319 -8.517996 5.53978 -22.12463 11.7672825 -2.8761196 25.482315 18.21647 9.973692 9.64954 10.81756 21.251665 13.12846 -1.000093 8.326715 10.788655 10.191265 6.6331563 20.455458 46.828785 22.55918 3.5202146 1.648507 1.8298575 1.6237988 30.583748 6.913391 -10.7517395 -33.27247 -22.8184 -10.6177635 23.930983 -0.5686388 -3.5804195 12.203499 -12.10018 2.6184351 -16.193846 -6.6205664 22.304707 -6.9917226 -40.273834 -30.064346 10.258752 17.685818 20.518839 0.2355402 7.495673 15.608865 2.1322935 -4.2421117 8.271681 34.215534 -0.24835232 -40.782745 -30.91951 -16.855843 -5.837427 -11.274051 1.1646272 13.180475 3.5890284 1.4179469 -8.9861765 -13.021326 -14.952947 8.642249 8.429068 -21.329079 16.533869 19.416496 37.20684 5.4515305 -46.061844 -13.889604 10.592909 -34.768143 -12.107925 0.41561243 -1.8031442 0.57471776 -21.673382 21.019407 11.07124 32.231953 -7.501359 4.7928004 -0.87388706 -4.3072033 14.580887 52.66645 36.38894 -5.434124 -14.621603 11.204241 9.028457 -9.381732 -17.906338 2.664052 2.7603445 22.005306 -31.919384 -35.355618 -14.343868 43.966206 14.7331085 16.087326 -18.365335 65.40193 4.720903 5.3290043 -54.91836 -4.1298804 -17.697899 23.645292 18.144457	Ardisianoside A is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Glcp-(1->2)-{beta-D-Xylp-(1->2)-{beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Glcp-(1->3)}-beta-D-Glcp-(1->4)}-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a heptasaccharide derivative, a bridged compound, a cyclic ether, a secondary alcohol, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane.
10549853	5.55314 4.436005 -2.3843074 -2.325791 -4.6034904 -7.129992 -5.579326 -0.07890646 3.3399842 10.521931 5.483506 -7.9998965 -3.748183 11.336192 3.1967986 -0.2330415 10.557699 -3.806792 -11.29465 5.8182316 -7.905055 -12.39357 -10.261674 -1.0161476 -10.094837 5.734057 1.8322594 17.402832 -0.76746714 -8.523797 2.0515218 1.7239723 -2.7033691 6.491309 13.2690735 -0.22908457 -3.361077 5.4949474 -7.7012367 0.11487734 -6.055934 2.1880827 12.492566 -2.0996203 -2.1868076 -4.1293073 2.4951534 -0.854631 -1.2565417 8.2268 5.458805 -4.6695127 8.492375 -1.8378855 3.9464817 7.5373006 -0.09484896 7.5965858 -1.3700395 -0.29005826 8.94545 -10.011223 -3.338984 11.828664 -4.152875 -3.83083 3.995448 7.1651983 2.1428208 -5.9912357 -5.9798584 2.3093464 -8.32963 -0.8439845 5.9365783 -7.094895 -2.930872 11.27477 4.5106225 5.173371 -2.9455252 -1.0603002 -1.5779706 9.064647 3.4143212 -7.584997 7.1281424 -5.0971265 14.402472 -5.8435354 5.2937746 -1.4368798 -2.3704412 0.9374952 -2.3381317 6.383174 -1.0723966 3.4341302 -4.6713037 -2.4400609 1.5594054 -10.600424 -10.583115 1.562567 7.3466096 5.6299567 -7.5127263 -7.2860513 -5.9655614 8.256412 -9.418377 4.358497 4.1848917 -1.4591037 8.701064 -7.5562644 -0.72854364 -0.27069056 6.943131 10.822322 5.758079 3.934371 -4.314602 -2.1093087 8.726333 -14.1510315 12.174508 5.578797 -6.883722 10.091378 5.8462667 2.381547 -10.538736 3.7424326 11.564103 2.6603901 6.291641 4.966898 11.017036 9.348958 -8.365199 0.65066034 0.47136125 5.3981786 2.4377007 -7.3551426 -7.7523475 6.3117876 -6.522088 -0.02967073 -3.2949011 -3.6445727 -8.811012 3.577987 5.465853 -3.1061976 8.262933 6.0584025 9.350995 -4.6642547 -8.841824 2.483666 -7.260738 -5.817633 -11.399912 -1.224529 11.137801 3.078051 -7.811539 -2.8917005 0.25436524 6.6657267 1.4532629 2.845762 -4.708382 -4.0932136 0.5773506 12.0610895 -3.234048 0.751692 -3.856426 7.380579 -9.092686 -1.3190999 5.941833 0.7485461 -2.605417 0.43021992 4.905045 5.3097653 7.7201023 8.150579 4.2946024 -5.3992944 4.1007214 2.3954601 8.280655 1.032766 3.8690412 5.033389 3.9618433 0.04481698 7.33337 9.883387 4.6046367 4.9490485 4.3051395 -1.3072934 2.3587239 5.672079 0.10388796 -2.1250298 -6.2256336 -8.815288 0.6554517 2.958395 1.3567857 -3.7477498 -0.145886 -1.2287462 4.988587 -7.9630747 -5.096266 2.5279279 -1.4357857 -8.898231 -6.0495524 1.9404714 -0.22956502 8.063856 0.7999438 -0.4871452 5.5165443 -1.2388384 2.1287413 1.6965774 6.7855077 0.7819369 -2.5465755 -11.242324 -6.998151 -1.133179 -5.86168 2.7392032 -4.391337 0.26086575 -1.1492802 4.927553 -3.623649 -7.0568957 4.0338283 1.9500806 -4.326271 4.901395 1.0562804 8.848591 6.642228 -5.221154 -0.82340837 3.460509 -7.7035174 1.983143 -4.441923 0.9465704 -4.8177733 -4.1861362 2.2926767 -3.0304477 6.2314615 -1.441869 -1.6896498 -3.4190469 -4.767674 6.923782 10.01961 0.20468986 -1.3675773 -1.2348943 -1.1130656 -6.632834 -10.213083 -2.8226724 1.6665701 1.825539 3.0616133 -9.219257 -14.481482 -1.6932766 13.071242 6.331024 3.371141 -2.203014 16.129349 -0.41119573 -5.271506 -14.99778 2.6372745 -3.6319532 2.6942077 6.6038327	(24S,25)-epoxy-7alpha-hydroxycholesterol is an oxysterol that is (24S,25)-epoxycholesterol bearing a hydroxy substituent at the 7alpha-position. It is a cholestanoid, a 7alpha-hydroxy steroid, a 3beta-sterol, an oxysterol, a 3beta-hydroxy-Delta(5)-steroid and an epoxy steroid.
53262363	-0.046746735 0.48615134 1.1545008 -2.3959303 -0.86174625 -3.518761 -0.080694914 1.510023 -1.696996 1.7742949 2.981333 -4.264066 0.087484136 -0.84992564 -1.4989686 -1.9269195 -2.8127286 0.2856374 -2.118139 0.97399175 -4.651188 -2.5700781 -3.6066468 -3.2568738 -0.86567736 2.6709406 0.7705299 1.1587892 -0.7701019 -2.5786257 -0.67470396 -3.2704864 0.036960393 2.377911 2.7182522 0.72977173 -0.9096242 1.9194565 1.002814 3.7254393 -1.3497161 -3.396584 -0.8799062 0.594504 -2.8556473 1.6319551 0.28855172 0.74398905 -2.1524882 2.0537148 3.5142767 -0.1565157 1.1886725 1.7043052 1.9570496 -0.6818908 1.6591619 -0.46302402 -1.4432786 -0.3233803 -0.40343273 -1.6500274 1.9015151 2.115264 -1.6896751 1.8271285 0.873353 -0.18283862 0.28882712 -0.12990347 0.6511018 2.0838895 -2.5218935 -0.89955026 -2.3175902 0.22054449 -1.4364904 -0.9339712 -0.7996936 2.2076917 -2.2395644 -1.5411193 -0.75145113 1.8989671 1.115308 -2.0031748 1.6989632 2.6397414 0.014423065 2.172308 -0.42383063 0.9608676 -0.66248524 0.15199469 -2.3198571 1.2050344 0.41707236 -0.5232467 -1.3415043 -0.044330843 1.8147074 1.2943572 -1.7353688 -1.2886279 -1.3974134 -1.0394617 0.35482287 -0.024618179 -0.2596744 1.9781312 -1.1078823 -1.6213094 -1.977672 0.38242534 1.6020505 -0.54236645 1.5747845 -0.15509398 2.6816688 1.6420047 2.6658888 -0.49136868 -2.5146089 -0.41786784 -0.40402645 -1.9950675 3.4817939 3.9232922 0.19085409 -0.51913935 3.6007538 -0.26045936 -2.099335 0.95150745 1.0566576 -0.3335413 0.77493954 -0.30705002 4.8139615 -1.4518523 -0.9525898 -0.1708515 2.489699 3.8635762 3.3513267 -2.83833 0.49588293 2.2763195 -1.5525901 0.8985511 -0.66783094 1.064344 -3.6903844 -0.7034443 1.0385735 -0.12853245 2.7221718 1.7780597 1.5523262 0.68387 -2.2274394 1.5891851 -0.51218575 -3.0828311 0.79206914 -3.8801591 2.4763217 1.2883838 -2.1219676 1.7411206 -0.5582434 2.1656303 -0.11878294 -1.00836 0.66224045 -1.6485918 4.288307 1.5687661 -1.4948124 -5.4385295 3.2427952 0.49147347 -1.2628975 0.0101713985 2.231873 -0.23600015 -2.4426332 0.16788226 2.2599494 2.4083588 3.7166317 5.093879 -0.7116074 -1.9283224 -3.2331557 1.019791 -0.25684085 1.0809683 1.3549507 -0.5063627 -2.8304403 0.27492696 1.3879162 1.4942248 -0.3449664 -0.9127505 1.4213529 0.22358136 1.7430549 1.8908155 -0.60424566 0.2079921 -0.39097992 -0.042631835 1.3546346 0.8368788 -2.526734 0.09287305 1.7163234 0.10620212 0.105592154 1.6097977 -1.3189948 0.67151725 -4.792246 -0.38637426 -1.611249 -0.9763315 -3.041517 2.9566784 -1.3488994 2.423725 -2.4453824 -1.7750379 3.0944836 -0.19682962 2.2699718 -0.7302499 0.4218231 0.66576785 1.8172911 0.23170549 -0.28896064 -1.2911894 0.71085525 -1.6571302 -1.243359 0.89110017 -2.9756029 1.5882964 2.3258934 1.6886542 0.32852316 3.0894952 -0.8233283 0.32993782 2.1326318 -4.2436876 1.4767152 -0.22259504 0.6767014 -1.5564929 0.61202294 -0.8919999 1.583661 1.4115999 2.6775446 0.72557986 4.075695 -0.8482429 -1.4580095 0.79648614 1.8562833 2.0259998 3.4163957 -0.8580517 1.425072 0.44316936 -1.5933652 -1.7208128 -1.3894179 -0.81171143 -2.9305756 -0.48844263 3.441963 -0.052690465 -0.63401794 0.5132718 1.7017047 -0.053856634 5.606525 0.9287809 1.1725038 -2.7542112 -1.1286163 -2.768987 -1.0664074 0.7604439 3.0716681 0.7054573	L-selenomethionine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-selenomethionine; major species at pH 7.3. It has a role as a plant metabolite. It is a tautomer of a L-selenomethionine.
86289392	0.22863995 1.3159784 -0.017990004 -1.6824017 -1.2042174 -4.1349306 -1.6824135 1.8644165 -2.3052187 2.9028566 1.4629575 -2.6690335 -0.018254474 -2.1872041 -0.2552496 -2.0256484 0.5767029 -0.2587507 -3.6690688 1.4758669 -1.9571724 -2.924574 -1.8093967 -4.055998 -0.24974704 1.7675807 2.1221662 2.1135962 -0.925592 -4.089454 -2.1017103 -2.3217897 0.47277755 2.6715074 1.3456156 1.8571532 -0.20403913 3.3864138 0.80871606 4.1759152 -2.53196 0.09373608 -0.10577791 0.25440425 -2.5540304 1.4953574 0.08723815 -0.5052631 -2.099348 1.3432674 3.0375562 0.6196782 1.3998346 2.1070004 1.8042014 0.5357577 0.33565515 -1.205539 -0.23777562 -0.7516102 1.3916845 -1.0980742 0.4239271 0.30167335 -2.376788 1.0037451 1.6280316 0.58533764 1.0622872 0.09513214 2.694091 2.955677 -3.3550367 -0.85794306 -2.2007787 -1.7103179 -2.666389 -1.079308 0.57257104 2.2214236 -1.293052 -3.5720563 -2.0618174 1.6783361 1.9595245 -1.4670007 -1.8157625 2.5849903 -0.45139652 0.6083499 -0.26296002 0.8005124 0.3668239 2.1853743 -0.9442264 0.43305618 0.58660054 -2.756574 -1.5579054 -0.5088013 1.2020408 -0.7022444 -2.2793558 -1.8907237 -1.0815189 -0.82126915 -1.1507272 -0.81851286 0.06682812 2.483067 -0.5513253 -0.57975966 -3.0122123 -0.18855993 1.3640815 -0.42251495 2.5700881 1.6713225 -0.58815885 2.5766068 2.020866 -2.2039626 -0.47507334 -1.2928247 -0.5224694 -1.878418 3.4666355 3.1301446 -0.3649557 1.6104505 2.9478755 -0.86457276 -3.0000083 2.5821822 2.469093 0.5126059 -0.27593222 -0.47050706 5.6186285 1.152325 -0.9388115 -0.66438836 -0.058926538 3.0306816 3.5035276 -3.8852267 -1.2664807 1.9085494 -0.58260757 1.2198237 0.5779588 0.19234057 -1.6861643 -0.8078288 0.29620308 0.2958715 3.9562788 1.0373371 2.6890926 -1.0511532 -4.4669437 0.44094682 0.04775501 -2.0557888 1.1371324 -3.4884918 3.2593412 2.4350007 -2.5467637 1.1182033 -0.5569464 0.9084699 1.8943737 0.63199246 0.7175077 0.051741306 3.2915637 2.5568826 -1.0821081 -3.1095319 3.8742728 -1.3983216 -2.9043646 0.52181756 1.7330756 0.23713373 -3.0468006 0.46336335 0.13812624 1.369637 4.0116763 2.839059 0.93099344 0.13455409 -2.9346173 0.8279717 2.9540198 1.5385741 0.78181916 -1.0818079 -3.1974316 -1.0491505 0.40577427 2.773852 -1.1491327 -1.1056062 2.236204 0.36838275 1.4668422 1.8034549 -0.56739306 1.1407852 1.15636 -1.020675 4.1714635 -0.1940544 -3.043645 -1.9922378 1.3992696 0.6024922 0.21679533 1.5701882 -2.7364912 2.0134737 -3.7839267 0.7474753 -0.45123962 1.9143333 -1.6535459 0.41367173 0.14655031 1.4197421 -3.2566524 -0.7333011 0.6478533 0.42038435 1.9330268 -0.89047277 -1.9089028 -0.579414 2.148608 0.40269297 -1.793375 -0.061425246 0.5003866 -2.3634796 0.4326958 0.96869975 -1.8173769 0.20115711 4.4886436 1.1440772 -0.77694124 1.4728942 -0.7042697 0.18565798 2.324414 -1.8442748 0.43299848 -2.2156777 1.0023319 -3.747684 0.28471124 -0.968827 -0.83825487 1.2196786 1.1806599 0.4487103 1.4188933 -1.5744183 -2.0247414 1.1866293 3.3764064 3.4017308 1.4414918 0.050443858 -0.51533 -0.8275213 -2.439602 -0.4343527 -1.3985716 0.447809 0.8317294 -2.233474 0.9873541 -1.0300642 1.3054998 -0.27924198 1.0410699 -0.3474784 4.7746353 -0.8995629 1.0518007 -1.6191052 -0.6657157 -2.67853 0.6370007 0.44757074 4.338668 2.0730526	Iminoaspartate(1-) is a dicarboxylic acid monoanion that is the conjugate base of iminoaspartic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an iminoaspartic acid. It is a conjugate acid of an iminoaspartate.
5319249	-1.701023 6.441451 3.9790263 0.043847505 0.5437268 -17.139078 1.6246043 -0.79571545 10.517639 3.4071314 -1.2444682 -5.0824695 -8.424275 7.046605 4.1481442 -1.9141628 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.277715 1.5369998 4.501811 1.5627034 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.094048 2.302013 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.9637346 -0.88776684 17.341629 5.356454 -2.3460994 8.077423 0.19299088 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910148 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.787232 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.5320797 -12.579142 9.675126 -1.3546339 1.2413392 -5.757953 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763276 -0.43349332 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377615 -0.15808362 8.469771 3.7748294 0.0046166927 3.1426897 1.8694167 2.4217937 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907014 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105325 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555674 2.2617521 8.380505 3.1322417 -8.042366 2.7388835 -0.36048096 5.4411435 15.320284 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.770262 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.531041 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.3726635 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722097 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.5551091 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020584 1.73434 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227595 7.0120735 2.2120364 -1.2849002 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704473 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.333713 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.534826 2.6707485 0.91417634 1.9342321 2.9497917 2.7416382 -2.8670764 0.35407656 9.595621 -0.3577093 -10.9333515 -4.861166 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.797403 -6.160923 4.8424735 6.7690454 7.316734 -0.25629258 -12.374178 -6.167197 3.4098482 -6.7199664 -5.118629 2.6092381 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616864 0.8222878 1.0412395 0.07725111 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.6334615 5.1078897 1.3326108 -3.0994263 1.2280666 -0.58584666 8.282788 -7.378695 -5.236898 -3.9954078 10.163039 3.6362581 2.6352985 -4.35616 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.2058125	Alpha-D-Galp-(1->4)-beta-D-Glcp is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactopyranoside. It is an alpha-D-galactoside and a glycosylglucose. It derives from a beta-D-glucose.
716319	-1.0240008 3.3846824 -2.1596153 -2.0426102 0.73571914 -4.578841 -3.6157553 2.1540425 -2.875458 0.9375683 2.4125142 -4.0835166 -0.034972988 2.8473725 -0.43548667 -1.9299603 0.65557486 -0.117066056 -7.0013056 3.8452303 -4.5447826 -2.3446236 -0.9132247 -3.8775811 -0.44185838 0.12969318 0.062101603 1.598054 -0.47837502 -2.4376636 -0.55549693 -0.53368336 2.488563 2.2372441 0.0037233494 2.3607907 2.3471081 1.6876882 -0.17517759 1.6104467 -2.5905728 1.0203537 1.0880992 -2.1289146 -4.1648693 -1.0499141 2.1039875 -0.89909285 -1.636817 1.8307241 3.3875446 1.8622497 0.39824075 1.9184203 -0.9651822 -0.075793825 -0.13155746 -2.902554 -2.3693097 -1.2999461 -0.5210024 -0.7372439 1.9717791 2.1786814 -2.055222 2.9571514 0.61270845 0.67249554 -0.58177495 2.5665221 -0.016725361 3.1460867 -1.6727533 -0.27668655 -1.6969157 -0.67788005 -0.49940103 2.4825904 2.8890278 3.9098692 -0.085645884 -2.0694118 0.29857433 0.47327343 0.1926687 -2.1690774 1.0057309 0.53489876 4.391661 -0.17102224 -1.5438095 -3.5029867 -0.30015397 0.9662435 -0.17042048 1.2865608 0.09408893 -0.62276065 -4.843301 0.65898967 0.6324819 -0.75095594 -2.565688 -2.6084046 0.6382587 0.44309437 0.6028477 -0.39098755 0.06268107 -0.00077947974 -0.7826575 -2.7237365 -2.464331 -1.3286334 1.567623 -2.7753139 2.8575668 2.2145672 0.8690176 3.3653078 0.6727403 -1.1536666 -4.1301656 -0.24786204 2.7572494 -2.3271308 3.318055 4.073135 0.23839502 -0.35144958 5.6910453 0.7570196 -5.0172286 2.1978307 5.333626 1.642526 -1.7468332 -2.340039 2.9452198 1.2176895 -0.7516482 0.90703744 0.7849339 3.372196 6.607784 -6.0865493 -1.958225 1.790931 -3.8778288 1.6284359 4.2634916 -3.505575 -5.881565 1.9313198 -1.1744792 0.56424254 4.5198264 1.7203221 0.8498496 -3.4782434 -1.7847844 -0.8444482 -1.502575 -2.8132067 1.4816422 -3.3599987 7.412531 1.3648125 -1.1104664 -0.9495214 -1.3794279 -0.09480244 4.6039724 -0.7574771 2.1874077 -2.8268921 6.2006288 0.6063195 -4.480966 -3.0242145 6.0486193 -0.8203639 -3.9219847 -0.91914076 4.8460298 1.996502 -4.3387055 0.4192035 1.1965697 1.0542387 5.491685 0.7772734 0.31066805 -3.9063327 -2.8169062 -0.79693305 1.0361149 0.4367802 -0.6015219 -0.8273516 -0.91549194 -3.978919 0.64995134 0.678571 0.2448705 0.2902645 0.8229083 -1.0936707 4.5941777 1.857425 -0.31185627 4.0368896 0.9690552 1.627828 3.8472404 1.1296436 -3.6713963 1.241504 0.48318255 -1.8398087 0.57181835 -2.1596177 -4.1456275 0.20710717 -6.1122704 0.5149924 0.67966706 -0.30532864 -0.45415288 0.31827292 1.4274328 6.1824636 -0.32687017 -2.0447326 -0.65018815 0.92120826 -0.5375338 0.74679613 0.8260312 -0.6011487 0.5353154 -2.1417665 -1.7254277 1.8045602 -0.019529486 -2.525402 1.286552 -0.1584687 -3.4121127 1.4574815 2.0347729 3.8943832 1.3421206 0.09728582 -3.7116873 0.19915637 3.4790704 -4.062045 1.556362 -2.4827025 -1.7949702 -2.4222553 -1.9240334 1.7622116 -2.5463362 -1.3831398 1.1347651 0.49580637 1.2053053 0.5083126 0.7451601 -0.015170917 1.8957356 4.425581 6.4968324 -2.2391334 0.7860731 1.6779686 -1.2573624 -1.4081328 -4.6076894 -3.181472 -2.5311732 3.7322838 2.8579485 -1.834207 2.2756321 -0.5178445 2.5089586 -0.6139766 3.697237 -0.12931234 3.9857364 -2.2800047 0.23297888 -3.6987314 1.122662 1.6262498 1.4504114 3.2110138	2-fluoro-L-phenylalanine is a 2-fluorophenylalanine that has L-configuration. It is a 2-fluorophenylalanine and a L-phenylalanine derivative. It is an enantiomer of a 2-fluoro-D-phenylalanine.
5229	-3.9023743 5.760224 -0.45624244 -3.776124 3.9165666 -6.607163 -8.283427 2.4141595 -5.6692348 2.113913 7.316486 -8.337711 3.0371082 12.204692 5.2093196 -2.676349 -0.45591033 2.1483908 -10.27391 5.916497 -5.7430415 -1.7922969 -1.3584213 -9.811128 -1.7382995 1.6302872 -3.330315 9.896316 -3.4894972 -5.3751974 0.26160026 -2.7905486 4.310876 2.7116787 0.99097955 4.6316423 1.9493968 4.006073 -0.46324137 -0.8537543 -2.6076972 1.9215618 1.5196764 -4.982414 -2.572544 -5.6698046 8.452927 -5.48808 -0.7025131 2.0248332 8.6499405 -1.5070202 4.351126 2.1816068 -1.3423613 -2.935381 -3.7281501 -6.315263 -5.400916 -0.67561597 -4.0163493 -2.251091 -2.2514024 5.427427 0.75286025 1.8792652 -3.2129478 -3.29396 -0.5788346 2.639483 -0.59112847 4.1518235 -1.4772841 2.2631898 -3.934222 0.51640356 -8.148114 8.045616 4.3041425 8.711248 1.4176091 -4.0437784 2.2428508 -0.85346466 -2.6668081 -1.561461 1.7637601 -2.3829973 11.918444 -2.00588 -3.5969236 -6.849997 2.832872 0.29543227 2.5012732 1.2529204 0.6690813 -1.0633998 -5.2602305 0.5431832 -1.1265908 -2.49684 -6.273419 -4.36133 2.6582174 2.8328133 3.0491176 -8.006611 1.2830173 6.9767165 -2.954337 -6.082626 -9.274671 -2.9061759 7.731962 -2.2901032 6.8330345 1.4131641 1.4460438 5.974742 4.2520924 -1.8187141 -6.706274 0.63395023 9.260438 -12.932194 8.695351 7.549454 0.94416046 2.2244413 8.050663 0.061730847 -8.320645 3.9102197 8.786338 4.7539487 -2.805957 -4.1607842 4.621955 4.220716 -4.082251 3.0468996 1.6895653 2.81074 12.821322 -9.658054 -1.3976582 3.1980484 -7.3814917 4.3255873 10.77113 -4.0026217 -13.806833 1.7447836 -2.7446308 2.198893 5.0828032 2.179145 5.980777 -9.682473 -3.0763416 0.12178307 -4.8087397 -3.8338737 9.150465 -4.1271906 12.568829 6.1554933 -4.08995 -0.09286201 2.8583405 0.5321053 5.633284 -0.6560789 3.2256339 -4.8164253 6.9547863 -0.58260113 -8.725724 -3.4691522 8.062006 -0.05856929 -6.496907 -4.9454274 7.1361156 -0.84839845 -8.757563 3.094989 -1.5687542 0.37848857 10.348703 0.011435941 -1.264699 -3.0399547 -4.48737 -2.4440095 2.5506551 -0.019382805 0.9933113 -0.89703 1.0078359 -9.733237 3.001155 2.9151683 3.4907622 1.3905239 -1.0406593 -1.753197 6.563168 3.3146102 -3.362605 5.5732474 3.3925805 0.005971566 3.9910378 3.3799484 -4.785064 6.492351 2.099187 -3.8892746 5.7824306 -10.306568 -7.956583 -3.1180837 -10.578104 0.9523204 5.116076 -2.8906045 0.951687 -2.533901 2.495517 10.55375 1.1909864 -4.5707455 -1.7225816 -0.9637906 -0.6876341 0.8359487 -1.1332622 0.9806059 1.5103706 -6.5639935 -2.6202316 -1.5340183 0.49362 -2.633043 5.2889423 -1.5777869 -5.4148674 2.5568538 0.49065664 6.6469274 7.777311 -0.61290514 -3.851479 0.020465001 3.1760857 -6.582154 -1.2592322 -7.016794 -2.4744453 -3.5556562 -7.0759373 2.674147 -3.6591148 -1.2492219 -3.4329169 2.10164 1.5421373 3.3242178 0.65766114 -3.4364197 1.8682834 8.136959 12.503072 -2.942148 4.347007 4.670303 1.3104241 -0.7469243 -6.648805 -10.027623 -9.388103 7.698539 7.170901 -2.4706836 5.550153 -1.4168689 5.0243173 -0.6240381 2.629646 3.785046 8.5697775 -4.6109867 5.0310106 -4.7989726 -0.32070285 0.8012073 2.751516 6.0299897	SKF-96365 free base(1+) is an organic cation obtained by protonation of the imidazole group of SKF-96365 free base. It is a conjugate acid of a SKF-96365. free base.
135413542	1.0468318 8.366619 -10.701809 -1.495482 -3.712979 -7.6856112 -8.809136 -0.0153232515 -3.1077697 6.424562 4.454323 -10.181283 0.7584231 8.307451 -2.3313758 -0.18137577 7.97208 1.5857618 -9.797537 9.095881 -4.80951 -3.5445557 -8.873459 -8.482888 -4.7923346 -0.67608297 0.8144579 7.4979863 -5.065207 -6.7294474 0.15892978 1.6294158 4.5182714 11.961501 8.019712 4.1865764 -2.3277426 -0.34411442 -0.18324561 1.1510704 -4.716961 4.0270143 2.8998108 4.5193505 -5.5704036 -0.85048354 8.193525 -6.241827 -3.916256 -2.0856113 8.363136 -0.018973947 4.7627254 4.0188437 0.85555816 2.1076648 -1.8531582 -0.32197002 -4.14489 -4.265271 4.186823 -5.3019795 -0.5535351 8.777987 -7.5411797 3.4263496 1.8333057 5.804504 -3.8287356 2.6476152 2.7497354 7.3667283 -10.905313 -8.543924 -2.204478 -6.5170774 -11.443744 7.7097797 12.574549 10.220196 -3.206136 -10.20092 -0.21477607 11.676455 1.6519724 -1.8205268 3.988027 3.0634806 16.875132 -9.459752 -6.973323 -3.9272346 -2.7690785 8.04123 -9.659391 7.30443 0.75806856 -5.286017 -4.7880507 1.9514449 6.0140758 -11.404391 -13.46214 -3.5055137 9.36306 -2.5976188 -2.3493094 -2.9699695 -6.13003 11.577771 -3.5134149 -1.749246 -8.831517 -4.929789 9.888794 -7.182769 2.8421848 2.8091457 5.7747445 9.683106 2.7436597 -7.066068 -9.063814 -2.0305927 12.175834 -9.469876 20.712479 7.2879767 0.005142696 10.644786 6.726807 2.1291866 -16.800728 10.364897 17.042423 -2.4709105 5.320292 -0.5488108 9.420906 9.101971 -3.2951837 -3.2137237 2.4768572 7.8009896 11.981262 -2.744283 -8.10824 15.268824 -9.113845 0.4715407 4.3598757 -2.3744192 -10.777897 0.103992425 0.16352072 -7.0068793 10.289917 4.4616313 5.7956944 -10.302467 -7.677326 -1.2046398 -19.306854 0.17528972 -0.5737086 -11.90531 20.18425 6.7654734 -1.8099315 -5.817798 -5.064359 -2.4856768 14.760847 -1.4998554 1.6546756 -2.2729225 5.658652 10.009136 -1.7076147 6.583316 3.2771606 -0.61563814 -3.8954968 -6.190146 7.06013 -6.058542 -2.403633 2.9933696 1.1201551 -1.1853181 18.701666 0.9530778 7.237358 -4.1790795 -7.440875 2.4942043 2.8653748 -1.8874032 0.90224403 -1.0127345 2.800747 -10.658247 3.3621697 6.075254 2.8642023 5.3389373 4.915977 -7.8070946 5.5086827 3.7738554 6.115016 4.6231546 7.266619 9.114761 9.64846 8.216627 -0.42542621 -2.1496456 -3.9351447 -0.7231555 7.90939 -11.303771 -6.3854065 -3.6884696 -13.503083 -4.7414746 4.220497 -8.801129 -5.297127 -1.1820276 -0.4498005 3.5939674 1.9690595 -3.27474 0.067189805 4.312811 -0.95236975 -0.17018867 1.9046757 -2.6831992 1.9867724 -14.237838 -6.748975 -0.67651147 -4.0224385 -3.7345006 6.732498 3.0630388 -2.6891828 1.9978298 11.55567 9.165438 1.5080795 1.5686301 -6.091977 6.8968964 9.135852 -9.81435 2.5526927 -8.681349 -4.8892555 -6.618365 -11.42995 0.22742975 -10.647653 -3.5177097 0.7996247 7.222109 7.332836 5.8472724 -2.0075018 1.1725124 3.1608179 10.238347 9.434453 -7.0707393 0.07530564 -1.3821273 -8.317363 -5.828239 -11.053313 -4.311272 -4.4247637 3.7163436 3.6133823 -7.046878 0.20556617 2.0313315 3.1118145 -1.8781037 4.9546747 -7.5679483 10.504191 -2.0475678 2.5360725 -13.231092 2.636692 3.671668 1.4399055 3.821181	Ceftobiprole is a fifth-generation cephalosporin antibiotic having (E)-[(3'R)-2-oxo[1,3'-bipyrrolidin]-3-ylidene]methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of hospital-acquired pneumonia (HAP, excluding ventilator-associated pneumonia, VAP) and community-acquired pneumonia (CAP). It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles.
23205	0.8961688 6.4246044 -4.106763 0.83162284 -3.387884 -6.0582 -5.585897 0.33865649 2.8927507 6.424263 2.2012124 -2.9473188 -1.7798283 10.415912 1.9101143 -0.3697567 8.064578 -1.1698375 -11.095583 3.3154986 -2.4369385 -9.434478 -5.263272 0.9797356 -4.312197 0.017470106 0.23436517 7.1881876 1.4322863 -3.8996012 0.7236693 -2.8125672 -0.0043677986 4.4867935 7.6672344 -0.9530673 -0.28273204 3.808076 -2.6953132 -2.5624728 -2.6671474 2.7417684 6.000412 -4.0314074 -1.8458089 -6.7094855 0.11197242 -1.2681524 0.10453613 4.5291195 6.5601225 -3.0524805 6.1546955 0.72092116 3.038827 3.6300535 -2.9613357 1.1669126 -1.5777003 0.16615677 5.060414 -2.0365095 -3.8906772 7.1031647 -1.9334519 -0.38961047 4.0490856 6.6460133 1.5433078 -2.7065556 -1.4439524 2.2637258 -4.63093 0.33326066 3.1520185 -2.73241 -3.8542485 7.200358 3.5479214 5.349451 -2.9097586 -1.3925807 2.4432075 4.410642 0.62429214 -4.0777125 3.7621386 -3.859483 6.9737945 -3.4860687 0.7290172 0.97633755 -0.9979259 0.81227285 -3.7417624 1.2667195 1.8859642 1.7562593 -2.4665697 -3.9273887 1.8572217 -5.5178776 -7.4379253 -0.54644454 6.8735747 3.143279 -0.73739916 -4.21715 -2.0380619 1.9753731 -4.0415287 0.059918873 1.4582609 -1.1678832 5.9156103 -3.6418376 -0.2387606 -1.8170432 5.718716 3.39695 1.7945538 -0.13792093 -4.5862274 -2.9199562 5.525283 -8.036218 7.5036683 0.65538764 -3.6221037 5.411753 2.8009558 1.8532207 -6.1743746 2.6271043 10.566082 2.3668096 3.4118965 2.147049 3.2211742 7.146947 -0.5158001 -2.3857286 -0.70316064 2.909789 5.304428 -0.68188 -3.5124595 3.7865913 -6.39523 -1.7423606 2.0385363 -1.958434 -9.896648 2.7491243 1.3259706 -2.3037028 6.343706 2.8703344 2.283653 -4.37196 -4.1560535 2.8230255 -2.5933175 -2.3511379 -1.5020751 -0.5013318 9.732069 3.8639743 -7.5359864 -4.0414724 -0.31233892 4.79023 2.6782143 -0.13610727 -0.7580108 -3.1026847 1.1348808 3.361183 1.1379677 4.7826715 -1.6547229 2.7701588 -5.6937 -2.8534179 1.9489517 -3.4546676 -6.719582 1.7257416 3.9447742 0.15416989 4.9337835 2.6397772 0.19115572 -0.20306638 0.30864674 0.95333624 6.095219 -0.07193338 1.393919 3.9832132 1.1260245 -5.077857 1.6885874 6.444728 2.2386286 1.0205076 2.2923772 -4.1249013 3.7833774 2.34956 2.0407686 2.40023 -0.71384084 -5.442307 -0.22252291 1.6612252 -0.1546753 -0.55497 0.5585905 -2.637236 1.3080099 -6.3291655 -1.1563413 1.9455663 -3.5369308 -5.174068 -2.301797 -1.5806305 0.9924222 0.91472155 3.2501633 2.2475019 5.3013134 -1.0270401 -0.73441684 0.8046309 4.0964284 -0.827964 -2.917583 -6.3567367 -3.2707474 -3.5346506 -5.721174 0.2881802 -0.7651989 -2.8832343 0.4979201 0.20028543 -3.297872 -6.639653 4.1940627 3.61213 -3.7222068 3.2810595 2.849904 4.2803884 4.9536004 -3.8995957 -1.0402938 0.7198502 -4.835167 -0.45032758 -3.3618984 -1.4287586 -6.072772 -2.2013097 1.8998204 -2.1972778 1.7585042 0.6803427 0.16159204 -1.6522927 -1.9127178 3.3967524 4.2325377 -0.3186017 1.6087404 3.0832803 0.18255073 -2.3524742 -8.940841 -3.3005505 -1.2920909 4.384774 1.3224702 -4.8073125 -7.8196826 -0.25739455 5.526113 2.4364467 -1.5839365 -2.2174733 10.714943 1.5662837 -1.1828814 -8.292225 5.093402 -3.690298 -0.58959 5.6914997	Helenalin is a sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3 (the 3aS,4S,4aR,7aR,8R,9aR stereoisomer). It has a role as an anti-inflammatory agent, an antineoplastic agent, a plant metabolite and a metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol.
21584721	1.5276359 2.155943 1.006731 -3.471307 -0.31122184 -3.7825632 -0.962877 3.0267146 -2.712414 2.0269585 2.9658487 -4.9568458 0.64523244 -1.7144746 -1.7620962 -2.4675314 -1.696539 1.3128226 -4.4734197 0.16633657 -4.532095 -3.8742068 -0.7533928 -6.392873 -1.5647559 3.3657284 1.2676039 3.2407198 -2.6747415 -3.411829 -0.24065398 -3.713235 -0.56448096 2.9175828 3.2126253 2.8166587 -2.0393286 5.550888 -1.2206686 5.4567294 -1.8145221 -4.1158915 0.13536392 -0.8696694 -4.329294 0.72453564 -1.050816 1.3860674 -0.9596492 3.2848008 4.2627006 1.7568105 2.5699043 3.3609166 2.6870503 -2.2775598 1.8926423 -0.8407701 -0.24824822 -0.9250367 -0.9375489 -4.8048787 1.3430544 5.198271 2.2056854 1.1712627 0.78326637 -1.0413715 1.1286077 -0.9370614 0.6722517 0.10713908 -3.0997853 1.6139358 -2.1263883 -0.09587371 -0.87110984 1.7004244 0.26401454 0.8260731 -3.5430107 -1.9718921 -0.005492635 2.5866718 1.3685802 -1.498843 1.477394 2.5691648 4.811956 -1.2629924 1.0496017 2.3907986 1.1136811 -0.28010333 -0.16154945 0.96675086 0.6896449 -0.3769688 0.9220968 2.7759495 2.865731 1.8194076 -2.90749 -1.6598833 -3.5762303 1.6759367 -0.28183597 1.0477949 0.85302126 3.8867476 -2.540195 0.9137594 -3.4740963 -0.2930604 1.4546881 -0.7949413 0.19440228 1.6974295 3.5947323 4.1001086 5.5022736 1.313043 -3.671119 -1.0196258 1.0735135 -5.562075 3.7302718 5.9238324 0.41280174 1.80395 6.00999 -2.096441 -3.157778 2.287213 3.694214 -0.2974126 1.7512202 0.66114575 7.2454667 -0.79203725 -2.883863 0.3881542 -0.03488484 3.5814881 5.6491303 -6.879281 -1.4729166 3.9952378 -2.2715776 1.171353 0.54932284 0.2317921 -4.302328 0.8710455 -1.1443748 1.0310098 3.9935489 4.1174746 5.6709127 0.17181705 -5.0856605 1.634536 -2.1418703 -4.2049913 3.1563706 -1.0532016 3.673419 3.4511852 -2.9715242 3.2404585 1.3608738 5.531695 -0.56287956 0.5375622 -1.0250844 -0.7757447 6.5402102 3.8112226 -5.032998 -7.6161175 1.9240104 0.50653875 -3.3731122 1.4303418 3.336881 1.1770127 -1.8448157 0.6459528 2.885354 4.546225 2.0691266 6.7859364 -1.117835 -0.6109599 -1.1597649 0.9293039 0.7722042 3.1330168 1.482895 -0.2521927 -3.363307 -0.18431279 1.8001461 2.23994 0.48810667 -3.043089 0.7780597 0.600385 1.135947 1.5604571 -1.3215339 -1.0284562 1.7364379 -3.0006917 0.83365977 -0.02405703 -4.400273 -1.6554428 3.3526285 -1.5561371 -1.5164511 2.6515386 -2.5681047 2.5515435 -8.625629 0.3432801 -2.062982 0.40361845 -3.60815 3.2264838 0.11315662 1.7265174 -2.5215158 -2.1715755 1.53423 -0.5547291 4.8718734 -0.47706908 -1.8338094 0.3479144 0.26124364 -0.8668224 1.2764441 -0.9816303 2.759428 0.6100853 0.8423086 -0.3859635 -2.4878576 2.7008572 3.3803246 0.54311717 -0.98990744 2.4152224 -0.25392726 -1.3532845 3.2429202 -3.5925624 -2.028558 -1.4652963 1.3698446 -2.6864216 -0.4094039 -2.0447848 1.9655992 1.114246 0.76982677 -2.35275 4.5919747 -1.9021587 -1.273226 -1.6146243 1.0354168 2.2535155 1.9943027 3.7153773 -0.6765317 -1.6955279 2.0852697 -1.8881848 -2.8225722 -0.6683376 -2.063708 -0.5525606 5.055108 1.2676277 0.6421679 -0.6460994 3.063735 2.2379246 5.4956484 1.4548502 3.7335927 -1.8496127 0.5033686 -4.6940174 1.2768846 -0.27656567 3.0873322 2.192967	2-hydroxydecanoate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2-hydroxydecanoic acid.
24796510	0.42018414 2.8091934 -0.42165357 -3.0267482 0.24252763 -5.3819923 -2.3616252 1.8046039 -2.3774166 3.1975343 4.975123 -5.465924 0.13175084 2.2934785 2.2188637 -3.4334292 -0.12112578 0.7221437 -8.541136 2.5031009 -4.7118363 -2.9902675 -0.587846 -5.982689 -2.8445737 1.0898646 0.39448562 7.159871 -4.818741 -2.7294395 -0.45022047 -2.1789203 -2.112307 5.0493016 6.0701637 4.48486 -2.330168 6.0748014 -2.2526371 0.9949319 -0.013648465 -3.1262648 0.47674164 0.02032262 -5.7011104 0.030507468 1.1675828 -0.06911266 -0.79184234 5.5583487 3.6531315 2.4441383 4.5575733 3.366323 0.6490114 -1.4522961 -1.8724467 0.7597662 -0.1063108 -3.826085 0.06908539 -5.302757 0.44857922 5.8789334 -0.18889946 1.4422129 1.6671394 -0.76746595 2.67712 -1.9145532 1.9147211 -0.7420559 -2.7837324 1.1700573 -1.9098318 -0.34636885 -4.3742 6.584763 2.790197 3.4311152 -1.861562 -0.20244841 0.27984554 4.97711 0.3367026 -1.7938238 -1.4100058 0.83043045 8.147474 -2.9406579 0.8195749 1.2718537 1.0797077 -0.38887277 -0.14630051 0.50795156 2.672978 -0.9329255 1.1746187 3.3438432 0.45053124 1.917066 -3.975281 0.37689325 -2.6833138 2.8840582 -1.6754048 -0.7356411 1.4316471 4.4020205 -7.131378 0.5654169 -4.40251 -2.3225286 0.6907538 0.52071404 -1.540547 4.2670937 1.8306376 7.683518 7.2876515 1.5944676 -2.1831756 -1.5432197 3.7187016 -8.563827 7.20097 4.7673955 -2.015028 3.6046271 6.5358047 -4.146652 -2.5791361 3.6005235 2.950201 -1.4597722 3.3742673 0.16326712 6.8181987 1.3469709 -4.1368656 0.6940855 -0.22432257 1.4523828 6.846843 -7.268314 -3.4589877 5.366683 -3.7423353 -0.41989014 1.0007386 -2.7187757 -2.3218625 1.0509847 -0.89788 0.86371344 1.8341569 4.063053 7.1645875 -0.48681945 -4.7490973 2.2543955 -3.0598662 -1.916678 3.5261574 -0.11428739 3.7313266 3.927074 -4.0105453 1.92121 3.5129118 7.053785 0.18112987 0.85920364 -2.4152155 0.16268338 8.183202 4.770753 -4.6792164 -6.4621983 -0.2887174 4.2036343 -3.581021 0.5327086 4.190262 3.6805027 -1.3976831 0.23363648 2.9125607 4.216069 2.3131666 7.759315 0.8201312 0.34347326 1.1403588 -0.8120882 3.655803 2.5754528 1.9873263 0.7907761 -2.5469866 -2.015742 3.4516196 3.2683644 1.960673 -0.8586668 -0.3399463 -0.9784475 1.565767 1.800488 -3.541945 -0.93685365 0.7690215 -4.4092355 0.8018207 0.26134038 -0.6431798 -2.345068 1.8839747 -2.04446 -3.410599 2.793429 -4.0962973 2.824255 -7.4811587 -0.25376832 -3.5784786 2.0712779 -0.9808162 4.0872393 1.2567903 3.5774899 -0.40552908 -1.9191911 1.645828 -0.80346745 5.8183703 -0.99932414 -5.578031 -2.5190558 -1.6430153 -0.53053254 2.311993 -1.2656591 0.64494616 2.5579371 1.6793926 -2.838022 -3.4311178 2.457099 2.214627 1.1942928 0.9958274 1.7684782 -0.12368105 -2.2397044 3.4956634 -2.5983536 -2.9405904 -1.4129231 2.0856678 -2.2990253 -0.70705557 -1.9141412 2.914309 -0.31249952 2.33048 -0.41660058 2.4615076 0.0077421367 -1.3581458 -3.9187977 -0.26190865 2.8208132 3.5184004 4.4764404 -0.057181373 -0.80887794 5.2621245 -2.8356915 -4.8664093 0.8241304 -1.947771 3.0706792 7.1422157 0.3608129 1.2381611 -1.7550517 5.6884255 4.0398345 5.072917 0.044704005 4.7721934 -2.7713637 0.7503973 -3.9535434 0.114027046 0.5301797 2.3288498 2.0545397	(3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate is a sulfuric ester obtained by the formal condensation of (3S,4E)-3-methyldec-4-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3S,4E)-3-methyldec-4-en-1-yl sulfate.
52921821	4.4836917 8.32853 1.6429218 -7.7633924 -1.0636935 -5.909238 -6.867534 3.0290341 -12.430413 8.681958 14.53473 -8.942044 5.6222425 0.29182962 1.2763153 -4.7295427 5.08761 8.582553 -13.81851 1.652112 -1.3152161 -1.6726217 1.595226 -13.768974 -5.506873 8.082071 1.9205759 14.1702585 -7.0159793 -7.380922 0.17945851 -7.0383253 -3.8314953 6.0868897 15.50917 9.910485 -2.0152287 14.428123 -0.81587726 8.476648 1.8513216 -13.242616 -2.3698719 -2.1004014 -11.905678 3.4003181 -1.1257458 2.811974 -3.3597708 6.0997825 10.465297 7.700968 9.719939 8.591406 3.531143 -8.696634 -1.4422828 0.3664431 1.4966938 -5.6090035 -0.0012044646 -13.706096 -1.0600411 17.105152 5.3990545 1.4822578 1.2876174 -0.89931864 6.097069 -11.726963 4.716295 -3.6259987 -5.2244344 3.6484747 -1.4426608 3.9059117 -2.7372208 10.755382 5.3089404 2.6519248 -6.0963926 0.3598557 3.4890072 14.230095 2.8266723 -0.9581506 -1.2303534 0.36683187 14.353987 -11.285156 3.194544 5.9020114 11.083422 -3.7300875 -2.00514 -1.9785991 -0.7341714 0.59620774 3.8066478 6.9816484 5.672584 2.9423466 -7.2781944 -1.3426517 -11.326844 8.61128 -0.03692832 1.8963485 6.591698 10.336194 -6.1102347 4.1506834 -14.140379 -6.166643 -1.5071377 2.083722 -8.509576 9.744693 8.707667 12.872898 18.248678 2.0427632 2.27269 0.6974376 10.91374 -23.93153 10.901417 17.011063 -5.1826363 12.927575 13.907203 -11.102175 -5.3677897 3.3165834 10.329264 -5.7199955 5.5535216 0.9616539 15.91308 4.253946 -5.4047165 0.8931148 3.7589576 5.998269 12.135531 -20.605629 -6.3949866 13.777578 -10.817021 -0.66745144 -0.21575981 -2.7186174 -12.468332 3.4172072 -4.535199 3.2625315 1.5322691 12.02653 19.407608 -3.385419 -14.363728 7.0462575 -2.9598298 -7.320324 12.479044 1.9683651 3.626097 14.15285 -4.6891093 8.407917 1.5957096 9.522416 -0.97860587 4.3460603 -0.8190016 2.7791758 16.35902 3.8387766 -11.672081 -9.057949 0.794875 3.1605341 -5.7829113 0.41211092 10.701715 4.2994127 -4.974546 -2.0682743 6.378108 10.273398 2.6199436 14.890098 -0.13004899 -2.2291381 2.681233 6.893749 7.0138807 6.9137444 8.636146 3.473339 -2.8059373 2.0483496 3.2330906 0.53133523 4.1149387 -8.52742 1.2766035 -5.2863255 2.9414892 -2.8198342 -5.9148836 3.2720954 9.907978 -13.720754 5.3445215 -5.502332 -1.0205821 -8.663971 9.307484 -6.2287397 -5.8423448 12.956317 -8.572485 5.496363 -22.889204 6.73526 -10.298165 -2.0542474 -7.218489 8.19517 5.490695 2.049305 -2.9671962 -6.931534 2.7254488 0.74645734 14.323154 -2.7437181 -10.055853 -5.87751 -3.462036 -2.74866 2.8091786 -2.51429 0.17001927 6.114302 -1.0766753 -0.38693187 -6.058518 15.956971 11.428936 0.7670404 -2.2307138 2.7927837 5.2634726 -7.075495 12.477904 -5.438648 -12.150238 -7.941787 5.408824 -6.9040055 -4.675245 -5.6690097 3.8572712 2.1105142 7.771599 -7.5918856 11.3302145 -3.530076 -7.7911253 -3.353017 0.35070258 3.7380629 -3.2695856 17.27926 -2.7399466 0.8037942 10.58963 -7.164575 -9.702043 6.554024 -4.6034713 0.8317597 9.982483 10.142794 2.3084223 -5.595322 9.241599 10.265724 7.427529 2.1043308 6.877961 -0.6978962 5.908048 -3.1023135 5.2658 0.7459172 2.2946517 3.5168996	(10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid is a very long-chain omega-6 fatty acid that is octacosanoic acid having five double bonds located at positions 10, 13, 16, 19 and 22 (the 10Z,13Z,16Z,19Z,22Z-isomer). It is an omega-6 fatty acid and an octacosapentaenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoate.
443244	-0.17957044 13.646977 0.6331135 2.5483298 3.1398199 -24.692368 1.9343159 6.847719 13.809827 3.8400776 4.5171776 -9.772876 -8.26488 14.403013 4.627417 -4.4854383 5.407835 -3.6068563 -28.720823 15.155462 -11.601109 -14.741383 -13.349833 -5.6327243 -10.889542 0.8548758 -0.52688557 8.815102 -3.1464024 -8.217539 -1.3625456 0.3765961 4.71901 11.347557 17.898657 2.891275 0.28703305 10.206688 -0.8883421 -3.862632 -9.999271 6.1549277 -1.422608 -1.9660046 -10.503488 1.3196086 4.4440703 2.858011 -1.3184626 13.676568 12.647451 -2.1349294 8.957528 4.9919195 12.766142 -1.5617512 -5.9641514 1.9734708 -8.298557 -4.8727756 4.2665405 -5.7058954 4.609093 8.034686 -8.541693 1.7254801 2.8370717 5.2756033 3.6260397 -5.066531 3.9105077 5.2493553 -11.664606 6.3061595 0.09426469 -4.542425 -17.580494 14.404966 2.8352995 6.678654 -4.727136 -10.86721 -2.0325289 3.6748633 -0.69267267 -2.2960289 10.665042 5.418388 9.649113 -6.7739263 -1.805511 -3.4671483 1.5921352 3.180518 -4.4101877 -1.5291569 13.251231 -1.670822 2.1185138 -1.8409419 4.9133096 3.7501051 -16.930367 -0.6289814 8.305483 0.9415743 1.9143667 -0.9821873 3.314077 9.658516 -13.301402 -0.12073243 1.2128503 -2.722878 15.776457 -5.6830535 -1.904584 1.3238726 10.665583 10.703065 12.880685 0.8796951 -21.07959 -5.5636544 8.630338 -17.881243 20.86406 9.37425 -6.9028687 13.530152 4.6401677 3.749965 -13.792723 15.71267 26.03393 2.3975399 12.786718 -1.3223208 15.8365135 16.529942 -3.7466218 -2.0601258 4.009409 6.0067086 26.481218 -6.311548 -7.6509714 20.69647 -13.962502 1.8773817 15.209767 1.340373 -17.084227 -0.52618706 -2.0583162 7.441128 19.55594 10.81745 17.207016 -7.5273557 -12.996175 1.3587255 -18.318027 -1.0720893 5.5937696 -8.380715 30.825062 6.4983325 -12.445921 -3.7530437 9.834583 10.0361395 11.691836 -5.2802978 -1.9090483 -0.6969636 17.697737 9.617621 2.173199 4.138421 -8.082895 3.073521 -9.969935 -0.9962905 6.3912487 -3.292369 3.5215201 -6.8184056 2.4168718 -5.4246187 11.714843 7.8282046 5.96347 2.6521623 -2.5782194 8.005736 5.535347 -1.9996787 -4.846877 -0.56413746 -4.672021 -8.485935 9.677362 14.357932 8.845126 5.2057686 -0.89180815 -2.4130769 5.3515267 12.08838 3.832698 0.47942045 -6.9981728 2.1641624 -2.4894338 7.3476434 -1.1791098 3.881606 5.4528565 -6.704462 -6.3789577 -9.946929 -4.529773 6.655582 -5.625168 -13.088116 -8.851873 0.5155133 4.8866696 -1.4499533 1.4153202 7.7862496 1.6824882 4.4370627 -5.6827464 -1.6248076 13.744537 -0.97792363 -11.105598 -6.722865 -0.4180377 -5.98834 -5.658869 -1.946063 8.598433 -0.20403627 3.5501235 -7.759431 -2.4903984 -3.1349783 7.037688 6.4210887 -0.71554494 4.4963818 2.9215138 10.486871 -0.7808989 -17.000074 -6.873528 2.6758943 -5.7092166 -4.960698 -0.1055207 1.5719525 1.5325971 -6.579074 6.4519224 2.5871558 5.160538 -0.23215988 2.198896 2.3087907 3.3215494 -1.8493319 18.704792 13.275797 0.5424527 -10.704715 4.5247736 3.7426333 1.3758286 -8.711586 -4.668097 1.6334432 11.3683815 -12.879608 -2.546845 -7.2725143 12.365962 2.071049 4.5099716 -8.922425 19.08199 -5.2943783 2.6734207 -11.895698 -5.0950265 -1.4443318 7.97592 6.5706863	UDP-6-sulfoquinovose is a UDP-sugar having 6-sulfoquinovose as the sugar component. It is an UDP-sugar and a carbohydrate sulfonate. It derives from a quinovose. It is a conjugate acid of an UDP-6-sulfoquinovose(3-).
6449835	3.304946 5.0241294 0.03936726 -3.7123103 0.22996596 -3.5352414 -3.052011 4.686337 -4.884581 4.679536 5.124027 -7.3908234 1.9316373 0.95500076 -0.41490483 -5.0734863 2.033754 4.2144938 -8.473486 0.6447326 -3.1322963 -3.515668 -1.2976887 -8.864232 -3.1058226 5.378138 2.0875862 8.0618105 -4.3959107 -5.795533 0.33670205 -3.6120963 -0.55048406 5.245168 7.625345 4.300389 -2.3192127 8.363298 -0.86788905 4.440404 -0.9751313 -4.733844 0.81983757 -1.4686023 -7.61719 0.5176722 -1.4142302 1.5459341 -0.50730217 3.2801583 5.3466434 3.3637311 4.8833237 5.3501816 1.5714533 -3.9614587 -0.6313473 -1.3324871 1.6176726 -2.6533988 0.87313366 -7.43674 -0.5939096 9.176973 3.2497559 0.30926841 1.0714377 0.24716762 3.577146 -4.0928116 2.3868432 -1.9463545 -4.4156785 2.4808142 -0.05646214 -0.7940597 -2.3980122 7.095925 2.372634 2.051598 -3.455716 -1.5540929 1.0681763 7.053061 1.8583698 -0.6653837 0.1590341 0.64582 9.0668 -6.0794535 2.5459151 5.2079434 5.1801057 -1.1715906 -0.9280826 -0.5421877 0.90375304 -0.3621332 2.68452 3.923368 2.9871216 1.0895553 -5.642899 0.037504606 -5.2395735 5.758473 0.6671398 0.8709305 3.008056 5.921248 -3.6426039 3.9842296 -7.608873 -3.861949 0.10065627 -0.3210323 -2.4264321 3.1134996 4.9317904 8.678207 8.882273 1.6755102 -2.540907 -0.7372056 4.067507 -12.655944 7.2688293 7.784172 -0.8393476 6.83325 8.63825 -5.3611684 -4.2379208 2.9423335 7.568773 -2.5282404 3.8225646 2.7463293 10.596245 2.8398323 -4.3083825 0.8864092 1.6870908 4.8331704 8.592329 -11.178732 -4.923169 8.119172 -6.1513653 0.07769971 1.0278958 -1.8373392 -8.206992 2.7895997 -2.2603607 0.42369297 4.1811466 7.7557716 11.5728 -2.1683419 -9.275107 3.4042523 -3.479586 -5.142219 6.473549 0.5552702 6.060531 8.18158 -3.826491 4.295858 2.2720013 7.1349516 0.21775144 1.9431014 -2.535685 1.1276346 9.354357 4.080442 -6.3830695 -5.561243 1.2759813 1.1698991 -5.581842 -0.7219094 5.591733 2.8986592 -2.9025247 -0.3994561 3.828954 5.400004 2.1857965 9.962851 -0.40567386 -0.30398983 0.40641257 3.1393256 3.3349597 3.9910288 5.113133 2.4528477 -3.612759 -1.0146233 1.7882552 3.829494 0.6396097 -4.955871 0.8148845 -3.244472 1.5574062 -0.5518816 -2.3566995 1.1294957 5.1843348 -8.208439 2.8575704 -2.2537293 -3.0369725 -4.506045 5.6845045 -3.2175791 -2.1690032 4.356227 -5.2226286 4.668878 -13.073017 1.1336584 -5.1016016 -0.3378014 -3.7309265 4.7553988 2.0218222 1.3821322 -1.0817312 -3.5563195 0.62282497 -0.5214931 8.114393 -1.1658877 -4.131735 -3.6194131 -2.6126115 -4.0913677 -0.34560066 -1.2843107 1.5448239 2.6349921 1.8208053 -1.07799 -3.9079747 4.864478 6.846343 1.4044803 -2.01522 2.730282 2.1213055 -1.9928231 7.226584 -5.35657 -7.395422 -5.2389283 1.6609393 -5.694719 -2.4545205 -2.796072 1.2707102 1.3676852 3.4361367 -4.721507 6.316347 -1.1674032 -4.3968525 -2.705498 2.09929 2.3842459 -0.5058711 8.595424 -2.054809 -0.6333449 4.538267 -3.7705317 -6.975472 1.785795 -2.1334603 -0.51568556 6.75702 2.4906232 -0.46869543 -1.6530868 7.3912554 5.4380264 5.629228 1.0950549 5.6141014 0.1311024 2.9552329 -5.24678 4.182755 -0.5841629 2.926525 4.976831	(13S)-12,13-epoxyoctadeca-9,11-dienoic acid is a C18, polyunsaturated, epoxy fatty acid having double bonds at positions 9 and 11, and a (13S)-12,13-epoxy group. It is a polyunsaturated fatty acid, an epoxy fatty acid and a long-chain fatty acid. It derives from an octadeca-9,11-dienoic acid.
446220	2.116588 5.472901 -1.9559982 -2.8323936 -3.0953891 -7.851452 -6.5782576 1.0719284 -0.55245334 3.1829684 3.0417325 -2.9792998 0.18968773 5.6388397 0.25507277 -0.10597646 6.6118083 0.4147945 -7.0868993 6.7595816 -3.0244427 -0.7885005 -2.1514337 -4.739663 -3.3428047 -3.1768641 -0.2946251 8.774469 -1.3550771 -3.838153 -0.47409576 -0.170704 0.85763884 4.604941 3.7703285 0.50736654 1.4079466 3.121933 -0.5911848 0.65264976 -4.0926805 5.7650166 3.789839 -1.1538554 -2.3141525 -4.26869 3.4240499 -2.1229734 -0.18851668 3.1207514 6.5211816 -3.3517873 2.3354733 0.74676895 0.37942588 -0.74214333 -1.7933172 -2.676859 -5.161184 -0.08551328 1.6101924 -2.0373018 -1.71935 7.218461 -2.9720109 1.1184689 -0.6911497 1.3181776 2.320674 0.9456642 -2.338187 5.26423 -4.186585 1.3984468 -0.34168735 -3.3009675 -7.7745624 7.2098 3.496101 6.976372 -2.46994 -3.843206 0.06493567 4.234809 -0.53780425 -5.772194 2.0445013 -2.9804568 9.190202 -3.8026485 -0.9647044 -2.846702 -0.13191599 4.3288236 -1.8820144 2.242237 -0.06448504 -2.1171246 -2.895536 -3.261512 -0.4484832 -4.727159 -6.3227787 -2.332007 3.9924738 2.3464963 -1.714041 -8.484519 -3.7370603 5.5832005 -0.985322 -2.869921 -0.74631274 -0.39748305 7.0542064 -5.001684 2.2935395 3.64462 3.4923055 2.148886 0.46147585 -1.1751957 -3.9944134 -1.439044 6.3776712 -8.613323 8.660709 3.4400067 -0.7932391 3.502761 5.4781065 1.3722981 -9.36227 6.2627964 7.1132565 2.5713677 0.9355266 -0.5592387 1.9244142 6.7283235 -2.059426 0.040883053 -1.7072396 1.5682596 8.384996 -4.0226655 -3.280222 5.9345737 -4.344821 3.3974195 5.2004037 -1.7644606 -7.70913 1.6990478 0.38018155 0.043153368 4.481645 2.670942 5.188207 -5.7073207 -8.761532 -1.7155861 -5.61384 -1.688091 -2.2726688 -5.3713636 12.612618 5.369688 -6.860917 -2.3063462 0.4321921 0.4331466 5.120551 2.721344 1.4704518 -2.375072 2.912405 5.8218513 -3.5053248 0.62748337 5.222963 1.2926886 -4.4962435 -0.1553347 3.5355031 -1.7848358 -4.39447 0.58631855 -0.08419127 2.340645 6.163275 0.24647686 1.7079802 -3.0920274 -2.7006807 0.16137241 4.6232157 0.38112664 0.2680552 3.7119179 1.2549407 -4.415735 2.0946107 4.637592 3.357384 3.7863216 3.837729 0.23241252 3.303927 5.975461 0.5740826 1.3800634 -1.390969 -0.2297743 2.5220068 3.5655818 -1.5024354 -1.3635592 -0.6512796 -1.3559127 3.823966 -5.3637347 -4.1654906 -0.50862664 -5.278887 -1.7404715 -0.20289735 -0.30514318 0.12024963 0.2795116 3.5223234 4.5385118 1.4985285 -0.63057214 -0.644666 3.3017573 0.787488 0.92096066 -1.304164 -1.2755792 -1.825121 -4.1256747 -3.5919554 1.6307744 -3.1453636 -3.7365751 2.2212272 1.256376 -4.824635 -1.4806186 3.3871596 3.5815983 1.3952614 -2.6399333 -1.7907308 4.509224 2.8771036 -6.014777 1.3555787 -2.0062737 -3.202942 -0.81088436 -4.7820873 -0.87531996 -5.242756 -2.8724036 -2.5473845 0.23972958 2.9146175 2.6448226 0.6558856 -3.5120854 2.5730135 6.4281454 8.451555 -3.6299322 0.08309141 -1.7126452 -2.94031 -2.641112 -7.6789875 -5.071343 -4.2025385 3.5582476 -0.04330413 -4.6776133 1.2024851 -2.9654038 2.7152312 -1.4049137 2.6885629 -1.4326715 9.813471 -2.159288 0.89421284 -7.8946447 1.217192 -1.3224432 1.5250959 6.532275	Cocaine is a tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca. It has a role as a local anaesthetic, a central nervous system stimulant, a sodium channel blocker, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, a serotonin uptake inhibitor, a sympathomimetic agent, a vasoconstrictor agent, a xenobiotic, an environmental contaminant, a plant metabolite and a mouse metabolite. It is a methyl ester, a benzoate ester, a tertiary amino compound and a tropane alkaloid. It is a conjugate base of a cocaine(1+).
9076	0.26292408 2.8892708 -1.1416723 -1.7012981 2.0647984 -3.0570931 -4.1634336 1.5501996 -2.692052 1.5864803 3.2020748 -3.7045438 0.98942995 2.7805257 1.3596947 -1.5061768 0.6397468 0.13698848 -5.640121 1.7768139 -2.1133406 -0.8265531 -0.24159974 -3.0273423 -0.27657238 -0.44564575 -1.3757498 3.3301594 -1.8795259 -2.8099973 0.033363186 -0.16322252 0.85787 2.276031 0.4285252 2.063765 0.2873949 2.0462801 0.47324342 -0.76131123 -1.5549451 2.0134099 0.87935424 -2.0648005 -1.5760474 -1.6144271 3.0859778 -1.7494278 -0.1673008 1.5680708 3.2887993 0.44362766 1.5165696 0.9261925 -1.2175508 -0.8310149 -1.3785886 -3.4173963 -2.5890014 -0.95936286 -0.079129025 -0.70898527 -0.47224134 1.437938 -0.033721983 0.8524096 0.031917065 -0.8028483 -0.50175875 2.4454284 0.2616334 0.27788427 -1.1831318 1.1691728 -0.918906 -0.05564028 -1.987083 3.155141 2.5768242 3.1275322 1.0387654 -1.6901163 0.27343148 0.28066623 -0.9652614 -0.6531622 0.6726614 -0.27378497 4.3261356 -1.1613061 -1.0297384 -2.626065 -0.034187146 0.39927045 1.2444155 0.566502 0.8125617 -0.7320506 -1.9832036 0.18466386 -1.5896503 -1.0106689 -2.143105 -0.5754077 0.91196907 1.3587945 1.4652647 -2.80421 0.6038761 1.7192796 -2.0988567 -2.2930574 -2.8469453 -0.8160395 3.467867 -0.6389449 2.1850984 0.6899635 0.5491483 1.9968188 1.2520735 -1.3417773 -2.905339 -0.47565582 3.651815 -3.1431499 2.8808506 3.171992 0.6707621 1.2136137 3.2890196 0.21004549 -2.8038232 1.9142113 2.6878648 1.6524428 -1.084725 -0.65930593 0.743943 1.5176843 -0.4869424 -0.03627661 -0.24969335 0.9223552 5.1705055 -3.3127155 -0.59125596 1.7487713 -2.9473643 1.7371585 4.3642254 -1.7887915 -4.653128 0.46738672 -1.4454696 0.82503587 1.9517382 0.8681092 1.838255 -3.4227195 -0.90512574 -1.2264076 -2.4164987 -1.2547796 3.5920768 -1.7374142 5.373974 3.1122444 -2.0259123 -1.3426142 0.76066834 -0.25207138 2.7989473 -0.29084545 1.8559371 -1.7135057 2.7642806 -0.37588418 -2.2107024 -0.6156966 2.8410292 0.282245 -2.319232 -1.6941837 2.530406 0.8149597 -2.7994196 0.5290013 -0.15005846 0.39365065 3.1278563 -0.7537359 -0.37704366 -0.6173631 -2.4046335 -0.8802223 0.7033918 -0.35723713 -0.2113711 -0.5755382 -0.43499163 -4.541153 0.47376072 1.00802 0.5808033 0.46254367 -0.4092241 -1.107686 3.2270281 1.3943725 -2.0115545 3.250215 1.511765 1.0220783 2.3099058 1.7202051 -1.0966032 2.0263093 0.037944496 -1.808488 1.2826875 -4.899878 -4.0886383 -0.956666 -4.7696595 0.42467642 2.1945927 -1.3798112 0.58186716 -1.4386692 1.2846937 4.6755247 0.49758494 -1.801334 -1.5158083 1.2336093 0.61503386 -0.34479252 1.2606639 -0.9691024 0.8171179 -1.4364853 0.431854 0.47429153 -1.1585385 -1.7514367 2.3593657 -0.778683 -1.1055751 2.131289 0.4406222 2.330765 2.335043 -0.565143 -1.8243431 0.32438922 0.8914491 -2.4471555 -0.25879872 -3.2774284 -0.20285967 -0.53687096 -3.210259 1.3399308 -1.292751 -0.9830129 -1.0935374 0.89781034 0.46285772 2.5530536 0.81468916 -0.61817634 0.9390534 1.885122 5.138348 -2.0078328 1.7057613 1.3264295 1.4288903 -0.13868004 -2.1732848 -4.4708934 -1.9956049 3.4090867 1.7785338 -1.1355584 2.9352183 -1.1135116 1.6184201 -0.4901677 1.4663188 1.1576353 3.5391004 -1.3591132 1.4440198 -2.320731 0.44647643 0.83754015 -0.6432176 1.952913	4-ethoxyaniline is an aromatic ether that is aniline in which the hydrogen at position 4 is replaced by an ethoxy group. It is a hydrolysis metabolite of phenacetin. It has a role as a drug metabolite. It is a substituted aniline, an aromatic ether and a primary amino compound.
12444908	2.3360722 7.279108 -1.4424298 -2.9579172 -4.662229 -7.3889937 -9.072293 -0.72450125 -1.6620007 3.5945873 6.7066994 -6.878406 -0.47848845 13.268111 1.6401638 -0.41824445 10.308916 1.2215055 -9.075498 7.4376335 -3.0466566 -0.83451027 -5.2798185 -5.3862057 -4.6934695 -2.315749 0.2963513 11.161172 -2.558231 -3.4425294 0.0945216 -1.9991381 1.9475371 5.6904287 6.2437706 -0.009585388 0.681751 2.5352013 -1.355361 -2.171523 -1.7644192 3.4872782 4.909296 -2.1054785 -2.1115901 -3.454343 4.0831246 -2.3878682 1.5141528 0.7229532 6.522949 -5.9180837 2.6894808 2.7473888 -3.068861 1.0539262 -3.387996 -2.1901 -6.5287695 -3.3548462 1.2602513 -1.2991349 -4.0089602 9.478204 -2.0908265 -1.4574529 -1.4090629 2.9915462 0.8855993 0.18458799 -1.6258847 4.214691 -3.7006147 -1.4741077 1.6326808 -3.6661541 -7.2740345 12.268023 6.6176147 7.805088 -0.36145434 -4.0844283 -1.0780818 7.386745 0.02539076 -3.9076679 1.2221873 -4.8944006 11.825422 -5.806351 0.25146228 -2.946144 0.9741253 0.9578211 -3.28896 5.4695044 -1.7279404 0.6021211 -4.327028 -0.9311173 0.46009582 -7.362115 -8.221479 -0.9535451 5.300505 4.1495132 0.9863043 -7.0005317 -2.4943485 6.0841813 -1.5963104 -0.8406793 -2.3351073 -3.5874264 10.354461 -6.516478 -0.45187604 1.847266 5.4933 5.581226 1.3810395 0.107880615 -4.887863 1.2765218 8.592012 -10.50864 9.158745 5.1360226 -0.295909 5.5245657 4.3461795 -0.72458255 -10.632444 5.0865655 11.290665 2.4614556 2.576045 -0.29169565 4.729687 8.616436 -3.2030067 0.38240397 1.5797349 4.1792326 8.757131 -4.0543156 -5.3661995 6.882007 -4.7045755 1.7956202 3.9853268 -1.7392082 -12.593529 2.3365214 -0.30856952 -1.7500226 3.4962883 4.4973865 5.810754 -7.261652 -7.837053 0.72185016 -6.961532 -3.4720156 -1.6738787 -4.98982 13.487879 5.949097 -5.8813267 -1.9081376 -0.8532518 3.0430715 6.236542 0.45123717 0.9777389 -1.3938272 2.4710891 5.9377303 -2.7975001 3.2313633 3.8323805 0.8372139 -5.9873743 -2.8139615 4.9387007 -4.2672663 -5.8973227 2.7516978 -0.28547165 2.7148962 8.348692 1.7732565 2.0403316 -4.3218713 -2.317643 2.1633997 6.0119843 -2.5307193 1.17544 4.1261263 6.8673863 -3.7735066 2.5830002 3.7069774 4.4933987 3.6892989 3.6165888 -3.4416876 5.154892 4.447171 0.8437629 3.2910738 -0.26016614 -0.81801164 4.492283 3.3741438 1.4170916 -0.39572003 -2.1976097 0.37846965 5.404847 -9.364317 -2.682243 -2.6777627 -6.5538063 -2.9318619 2.1810234 -3.7586493 0.14823432 -0.17356004 3.4396377 3.7116804 3.215141 -0.58964986 0.34736595 0.63668644 -1.6313167 1.4085661 -1.9098661 -2.7238433 -1.0240713 -8.174061 -6.3980756 -0.09798673 -3.0743945 -1.833057 1.635994 3.0979474 -3.8185196 0.11646731 3.9836326 4.5672 2.8377428 -1.8619578 -0.5018418 2.283474 3.4172225 -6.164088 -0.5038182 -5.1420517 -3.0895321 -3.331171 -7.336284 1.6655548 -7.3151875 -1.6118885 -1.4208453 0.8135922 3.2579396 2.9694407 1.3986136 -4.315883 0.59075105 10.29044 7.8374176 -2.04316 1.5286045 3.3056579 -3.7344677 -5.0453353 -12.220568 -2.462969 -7.7631164 3.9207506 1.5521736 -4.442918 -0.8059499 -0.005507365 6.114855 0.6415651 3.44742 -0.052432008 12.454365 -2.334927 1.5060688 -6.9743276 1.4117925 -0.7627542 2.5441291 6.360826	Voachalotine is a monoterpenoid indole alkaloid with formula C22H26N2O3, isolated from several Tabernaemontana species. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a primary alcohol, a methyl ester and an organic heteropentacyclic compound.
25245689	3.9828866 5.938576 0.7049735 -3.9977784 -1.1292124 -5.470487 -0.5274915 5.7398767 0.8227688 5.6364985 7.8688736 -3.0518985 1.4126253 3.1701674 2.2730417 -5.5014567 1.572365 0.3176819 -8.709081 -0.77948344 -3.4341192 -5.9803333 -5.528127 -4.5487995 -5.7805924 -0.57290435 0.51190543 8.887252 -3.9232047 -4.2590857 -2.435255 -0.69980985 0.8288885 1.7167957 7.929062 3.466977 1.5805285 4.5480647 -0.77535516 -0.9351089 -0.51998794 0.13998923 -1.1245983 -6.614295 -5.508154 3.1584268 3.176379 -0.80501723 -1.640791 -0.21589294 9.416851 -4.0151587 6.2819004 5.6049795 6.620634 -3.0599415 -1.9852812 -3.191963 -5.1001363 -5.0611563 4.2824025 -3.5914102 1.7388313 6.5172315 -1.258546 2.7762666 3.1101272 -2.7476423 6.083053 -1.0715811 2.83376 4.076484 -9.236878 1.9154359 -1.3622684 0.77567863 -7.7968054 1.8874856 2.4186287 -2.6816518 -3.2580938 -2.897007 -2.9420593 -0.4246009 -0.20755184 -0.18953805 4.6956387 0.9434154 4.989747 -0.5815809 -1.6530899 1.3360848 5.021841 -0.29092577 -3.7517767 1.4270734 8.167529 -1.1794215 4.9298234 -0.8510165 5.4582157 1.5963299 -5.086366 -2.736231 -5.1154146 0.09424616 -0.33058143 -3.0790176 5.277044 5.6237817 -5.6112747 -1.0215765 -5.5813103 -0.43681198 3.5206218 0.21785271 -2.6673775 -1.0371157 4.690991 5.072526 8.133783 0.17665744 -2.5310688 2.6966317 2.253593 -10.823245 8.142498 7.703009 0.26826626 7.227321 3.623409 0.15599994 -7.780848 5.0181932 7.417296 0.01597298 4.5690684 1.86374 11.956138 5.8231173 -2.1300137 -0.9831816 -2.868894 5.2818613 6.8450813 -13.412666 0.6703888 7.124621 -8.165289 1.8356684 -0.10004139 1.7595117 -11.075126 0.59436417 3.400776 0.92723244 5.225981 9.718922 9.164606 -3.364513 -7.246062 3.5105453 -5.2801766 -4.9675455 2.341549 -3.3106675 3.4837377 4.7499156 -8.313112 1.076663 5.32524 9.0644655 1.0328897 -0.2591321 -4.2936835 -3.772472 9.922488 6.122032 2.727655 -3.2887764 -1.6946175 1.4470502 -5.453274 -2.0040643 2.7577267 0.5219458 -0.88213104 -0.32979065 0.8921002 0.05894789 1.0786636 10.020296 3.3702164 -1.4393883 -2.2495103 0.5534064 5.534243 -1.1250044 -2.749587 2.076903 -4.943808 -1.6231599 4.717441 6.6359425 1.8663414 1.457149 0.9724862 -1.0227857 4.3451786 4.401296 -3.6488948 0.1035085 -1.3805255 -3.708241 -0.41835868 -1.0159746 2.3442762 1.1154277 8.286673 0.8416337 -2.0479543 2.843215 -4.183348 3.2248974 -5.8375454 -0.5957786 -1.698218 0.52017915 -0.98874676 0.45920146 -0.44361407 4.4193454 -1.8292592 -3.2878094 1.985599 -0.85413265 4.544255 -5.3579154 -2.7864265 -4.7416725 1.7343254 2.64329 0.7673529 -4.8969116 3.1538687 1.7518625 -0.29882103 1.1959685 0.108161956 2.8351724 1.5409348 -0.08484856 1.8420568 -0.05512029 1.1157109 0.034068286 1.1979016 -5.434682 -1.3476039 -1.2505963 -0.27985042 -4.3703117 -0.867002 -1.9043889 2.5863156 1.7566411 0.7352637 1.9353769 2.8244174 -2.4153543 -1.9420968 1.0702571 5.5269165 -1.1541407 4.213835 4.9457545 0.5665491 -4.3665004 2.3452802 2.3370562 -1.7932434 1.1918306 -7.4258485 -1.5922434 4.270134 -3.4979076 0.7096671 -2.6060376 4.2754807 2.453772 6.808428 2.2228165 3.248317 -0.80193424 1.171999 -3.7454772 -3.1852007 4.409702 2.8415194 3.7171423	Neryl diphosphate(3-) is an organophosphate oxoanion that is the trianion of neryl diphosphate, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a neryl diphosphate.
70789001	0.61075586 10.827544 2.3871007 -5.639704 -8.295586 -12.544683 -1.1265131 1.025142 5.02631 6.069148 4.6166625 -4.2640996 -3.6192007 5.2621636 2.2702327 1.7849075 9.735627 -3.0342786 -17.310873 11.356777 -5.1199207 -15.388692 -11.166323 -5.9266267 -6.1208115 1.714 4.330348 9.444963 0.069453835 -6.5265274 3.0791101 -7.284864 -1.3882302 8.743211 12.578359 2.9714959 -2.7925854 11.201469 -2.2272668 0.120263465 -8.812905 4.4799747 6.9902997 -2.8959217 -2.6512198 -1.8353219 -0.6335759 3.7968745 -7.7981434 12.9628725 10.036749 -2.4976962 6.8949547 4.3739357 5.552037 5.6906056 -1.4510847 11.392764 -1.1521344 -2.0553622 6.4641604 -7.8556676 0.3282224 15.441796 -4.7580914 -1.9707501 7.243221 1.0050677 3.5007548 -4.3243856 0.36582756 3.500039 -9.294532 1.4011143 -0.17903477 -2.3330858 -9.403693 11.559912 3.508052 7.6685295 -8.74797 -6.22601 -0.8904878 4.7474866 5.547104 -5.8035235 4.149164 2.6068015 11.49871 -0.99965346 0.67346895 0.023978233 -1.0863271 4.1368413 -1.4411415 4.412542 5.4484725 -0.8654397 -5.476214 -3.1756008 8.867549 -4.1125216 -11.545411 -4.3816314 3.1968389 2.5827727 -4.211344 -0.34795403 0.075207114 6.5959578 -5.7019386 0.7071132 -0.59402597 -0.9158002 10.982124 -6.026456 -5.2304688 3.473721 8.624045 6.5814085 4.1621423 3.587236 -10.444713 -4.3515825 7.817359 -12.658532 8.0999 10.132241 -8.081459 5.6090336 0.6279449 3.4344904 -16.06181 9.453543 18.048346 0.95436984 1.1195424 -0.9802078 19.202793 9.1811695 -6.4371867 -0.083597556 1.4457562 5.6932526 15.23977 -14.813856 -6.9692664 12.078933 -7.583855 2.543147 0.07045466 5.0156817 -12.160943 3.6156657 5.264113 5.376212 13.935828 11.870287 12.732113 -4.5063486 -11.187309 -1.5163268 -6.234056 -1.8231971 -0.02599474 -2.7650769 19.872808 4.065812 -9.841285 1.2347839 4.2673254 6.74138 7.533943 -5.3633485 -3.57554 1.4588758 17.224737 11.445938 -4.7184463 -0.5461987 -4.4724073 -2.2243967 -10.359861 3.927149 5.664975 1.1143061 -3.5543504 -0.81945467 5.3576365 1.2248676 10.328276 7.992031 2.9237206 0.4283163 1.379989 6.0191154 9.833618 1.836644 5.5041566 0.15637204 -2.47221 1.7920573 6.482041 9.993692 4.074198 -3.0984054 2.68506 -4.7389846 2.5147085 6.8243256 4.010192 1.6370813 -5.194083 -3.798373 2.0237393 2.5225804 -4.313585 -2.701508 8.39462 -0.95125586 1.4376942 2.91449 -3.8764503 11.059626 -12.588959 -4.897784 -5.8029494 7.3453636 -0.60900044 5.46844 3.5273516 5.226695 2.9177918 -4.017482 2.6977625 -1.3557456 6.612898 2.255938 -12.689586 -10.887069 0.5582257 -1.3348467 -1.6689873 -1.5314611 6.4899883 -2.5066328 -2.3267696 -2.5083914 -5.367407 -0.2076559 6.413376 4.673998 -2.7078354 3.874196 4.434313 2.3711147 4.6945825 -11.236538 -1.6259532 1.4319754 -6.4029713 -5.471911 0.86158967 -1.6799093 -0.28996265 -3.0830665 7.8215632 1.1610667 8.239542 -4.717143 0.13352531 2.99493 -3.598366 4.4530797 12.19916 9.093177 -1.0353674 -0.96120477 2.4663363 0.727955 -5.7122393 -0.7263993 -1.7561517 2.0163655 7.7737746 -6.852556 -6.7133684 -0.9878461 9.220436 1.4820887 7.139394 -8.758645 18.328661 -2.0185146 -0.13345452 -15.029568 -1.0645946 -5.7385464 7.851498 8.674455	Alpha-Kdo-(2->4)-5,6-dehydro-alpha-Kdo-OAll is a disaccharide derivative consisting of a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl unit joined via an alpha-(2->4)-linkage to a 5,6-dehydro-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl unit with an O-allyl group at the anomeric centre.
439901	-1.7931947 4.7965174 -1.8334162 -2.6375828 0.5864372 -6.8351555 -7.467399 3.1002765 -3.0809262 1.8997298 5.832718 -6.184176 -0.15615195 9.080729 4.4888763 -2.5184834 3.2036526 0.93548393 -8.822657 4.35567 -4.0615315 -2.4242918 -0.51495314 -5.246125 0.96524304 -1.5981181 -2.0344934 6.5732217 -2.2912016 -3.5765588 -0.64808774 0.20041367 3.6183114 1.9189142 0.2638677 3.9212494 1.3721197 2.0913494 0.10914613 -0.73820984 -0.8573916 3.6104338 1.4424548 -5.5447397 1.003482 -4.3430066 7.4517207 -4.309601 -0.30725795 3.141234 6.6045294 -0.04946041 3.3352702 3.2715416 -2.64439 -0.30416778 -3.5585952 -6.439662 -4.9686913 0.11605941 -1.3973198 -0.17453925 -2.777876 1.3139596 -1.1469946 2.207485 -0.5417074 0.5779914 -0.8698943 3.8742516 -0.08683218 0.65582 -0.41316783 1.7997012 -1.5542488 -2.4617581 -5.3407636 8.447774 5.476189 7.396535 1.6348678 -4.208322 1.6892581 -0.4837969 -1.0312148 -0.62421453 0.80752325 -3.0405526 7.8571568 -3.0637214 -2.0515418 -7.39407 -0.2541374 0.42696834 1.9536426 0.4042229 0.40203065 -0.06524207 -4.576824 0.08849493 -4.364318 -5.1369915 -4.9962373 -2.6962328 4.9259605 2.1263847 1.1790438 -6.64659 2.20597 0.32951128 -3.0022576 -3.548945 -4.728054 -1.8595237 6.9352636 -4.0044594 3.151426 0.38609686 1.5488172 5.5617537 2.3080573 -0.8261234 -4.253891 -0.8570413 8.018035 -6.441863 4.065866 4.836974 -1.3839195 1.1749877 4.81242 1.6176852 -5.711046 2.1368961 7.1000013 3.920677 -2.6154878 -5.017171 -0.7684508 6.080293 -2.2465482 -0.73562086 -1.3550165 4.5384564 9.628338 -5.339614 -0.394299 0.54880816 -5.6448393 1.0379512 9.693176 -4.7149205 -11.525105 2.487614 -2.391716 0.21142656 3.400021 -0.2886466 1.186559 -8.520337 -1.431465 -0.21812376 -2.9772196 -3.1224227 7.817439 -2.2759953 9.697358 4.342489 -3.234698 -3.5106077 0.6437149 -0.13466275 5.7141495 -1.5434824 2.4714959 -3.4114869 3.867297 -0.41724342 -5.2367373 0.97722864 6.6318564 -0.59514326 -6.298504 -2.4740753 2.8833973 -0.10710178 -6.329036 3.2695644 -1.916301 -0.8123405 5.7805533 -3.6399004 0.21406819 -1.2610639 -5.5068965 -3.1370692 4.0111465 -0.5136362 -2.0847378 -0.92501456 0.5995732 -9.231415 1.0270617 3.1268468 1.0811726 2.037693 -0.67697823 -1.4101167 6.154945 2.2809196 -2.1052852 6.6445837 1.6279643 1.2511195 4.7760105 2.0934987 -1.9861972 3.8145247 -1.6022081 -3.9273953 2.4424856 -9.054537 -6.16787 -4.1152577 -5.755947 0.5708922 8.701714 -2.6065762 2.2163532 -3.9729908 2.0807807 9.064199 3.0215387 -2.6786354 -3.9403121 -0.9613822 -3.1757877 0.68648696 0.88754636 -1.7517588 0.11791694 -5.9450703 -4.7071443 0.2680279 -0.5616192 -3.012091 4.337089 -0.26388028 -4.813028 1.801572 0.69541925 4.8468633 4.768251 -1.9072195 -3.9486682 0.109085664 3.1845112 -4.2400646 1.0855075 -7.1097054 -2.163184 -3.5647466 -5.469134 5.5079947 -6.715148 -1.0839618 -3.4966235 0.78841245 -0.5216453 5.288748 3.0588236 -2.4067893 0.6736519 7.5754266 10.744435 -3.1093788 3.7309666 5.0213223 1.0401597 -0.4247841 -8.0462675 -7.7471704 -5.3570075 8.205269 3.0172334 -3.3996296 4.321191 -0.5434134 6.242104 0.6890026 0.63111496 2.0968063 7.545969 -2.4251387 2.693248 -4.0226398 1.3485279 0.060253702 0.25408095 5.9197383	4'-O-methylisoflavone is the simplest member of the class of 4'methoxyisoflavones that is isoflavone substituted by a methoxy group at position 4'. It derives from an isoflavone.
49791941	12.884345 21.455105 -2.198218 -6.3932624 -5.231084 -7.33873 -24.727825 1.9595156 -7.1797576 16.678326 14.2619705 -9.47305 3.4054618 23.61454 5.6124253 4.6637373 18.951603 4.6475544 -7.9357624 11.025058 -3.801866 1.4991125 -15.251995 -12.784042 -9.442195 -0.50150317 -0.1577984 25.741573 -6.693742 -7.576651 -0.9246725 -4.2500167 -2.433646 7.3031473 12.339906 -2.8502104 1.9998221 11.8932495 -6.868756 -6.5835576 -9.019279 -0.13220626 20.996433 0.78782 -1.9312599 -10.753218 7.9872 -8.169983 -4.3845224 -2.5778427 12.728457 -12.522534 10.421993 0.30225778 -3.4730017 1.9242765 -8.647069 5.140366 -6.052048 -2.123875 4.974861 -4.6759615 -12.949394 24.594 3.2611535 -1.5894186 -6.8967905 -3.557454 2.591251 -2.995316 -2.2279606 4.58235 -0.8735377 1.0055933 4.257666 -6.296703 -10.764123 22.794903 15.001416 10.887484 4.080294 -3.44659 4.991464 11.65053 -4.3400636 -6.454919 5.5158415 -7.7315593 25.178778 -10.246697 1.7733108 -2.1023278 -0.14146993 2.17828 -7.034137 4.977195 -4.0850263 -2.6370676 -10.755543 -0.917253 2.410915 -11.067498 -16.074425 1.5087095 3.481096 10.730107 -1.9258223 -14.87507 -1.6193335 12.554847 -2.9763205 0.10484837 -2.2685854 -7.4506087 12.325855 -8.774972 -5.9463787 0.64204395 8.019668 12.298214 4.781921 1.0464786 -8.7071705 -0.37510467 18.456032 -22.20901 13.875424 5.6389585 0.15826787 10.226343 2.1434064 -7.6585016 -19.31857 5.49681 16.104849 6.6564946 6.2020903 -1.343401 7.390851 10.5728245 -9.442739 5.164451 9.65965 3.3243272 12.9791355 -8.538818 -9.2640915 15.734586 -13.121992 8.199749 5.8071747 -6.4019084 -19.225618 0.47741282 5.2814636 -2.6210768 1.5927671 12.258709 12.736905 -8.048653 -9.232348 2.852089 -14.706893 -6.6577063 -8.77226 -0.7813099 20.764652 8.262988 -7.9768744 -2.8351135 -1.4716818 -1.3820941 8.701271 -2.282221 1.7107295 -1.2068417 4.940083 6.4431 -6.235832 14.019929 1.7959671 6.591857 -11.177509 -9.204564 11.465688 -5.5466137 -12.810779 2.8452325 -3.8281631 1.6877811 21.105444 5.2241764 1.4834127 -5.8860064 -5.341272 5.159481 12.2082 -3.62979 6.740568 9.662239 11.180454 -10.771149 8.816183 8.821432 11.523546 1.7793045 4.047078 -12.842148 7.5751333 10.533223 -0.47814488 8.481677 -0.8230282 -5.4354334 4.593686 0.67137897 2.410911 -6.1852236 1.9511229 -3.960426 12.617546 -14.463287 -6.3147607 -4.049519 -15.431739 -9.389029 2.8871715 -9.123858 4.767738 -0.0012409389 10.326725 7.1923256 17.164787 -5.1108036 2.4120398 4.2605863 1.1979713 3.456295 -7.3870068 -8.841563 -3.2980795 -18.0171 -9.885756 -1.1150308 -9.544764 -1.1386774 4.1649714 5.6581154 -5.764227 0.5573199 7.0089264 17.239943 6.6345406 -6.363327 3.3952775 3.7924528 10.814022 -14.5023365 -6.8092585 -11.515645 -5.0410447 -2.6802344 -12.014566 -4.897294 -15.9195795 -5.343461 -0.6024771 -1.922411 5.512522 5.94003 -3.9868693 -4.8875318 0.40437496 18.979519 16.262917 -5.1336308 2.7234786 7.823085 -6.5311723 -12.077078 -23.522564 -10.262936 -16.036411 4.121543 2.230468 -10.453318 -5.5542507 -6.5011454 10.481044 2.8805366 0.38239226 3.7055926 24.19812 3.8879757 9.783877 -12.996995 6.243414 -2.1398664 2.4273481 12.399061	Alcuronium bromide is the bromide salt of alcuronium. It has a role as a drug allergen. It is an organic salt and an organic bromide salt. It contains an alcuronium.
5283120	2.7205315 9.923877 0.6737957 -6.0699687 -0.18282951 -6.907282 -5.1879487 3.555532 -5.2357283 7.310262 6.738817 -6.0440207 0.31953758 3.2925 1.1183405 -2.3728375 5.3967276 2.5490727 -13.525208 5.2736683 -6.2130785 -8.990467 -3.4649665 -10.815037 -5.3981156 7.6415424 5.0064564 12.104717 -3.5638988 -6.9636755 -0.025235476 -5.8625207 -1.4760914 7.9802833 12.766554 6.2566967 -1.6360034 9.799138 -4.2513657 4.3812947 -2.574771 -6.0884986 2.071802 -0.33219695 -9.289957 0.80443466 0.19264267 2.6417403 -1.6952629 7.594962 7.3105435 2.4459777 7.3743167 3.7585015 3.3578618 -3.6168299 1.4223948 1.4699233 0.18257922 -4.786132 0.60844773 -7.7275815 1.7211739 9.977905 1.8125945 -2.195585 2.4020758 1.4513772 2.2105923 -6.9160857 1.7589297 2.3484643 -5.9805965 2.2337945 0.14596495 -0.07477592 -5.238853 8.921385 3.0907187 1.8712482 -6.528092 -3.526569 1.528398 7.2958875 2.9898005 -2.7151215 0.63033164 -0.37801787 11.413866 -7.665128 2.2818866 3.157861 5.664099 -0.32219616 -1.6974152 1.0886196 -0.8005454 0.33063138 0.45034984 1.162746 4.1031375 0.8599289 -7.275001 -2.4965765 -0.33432233 4.684672 -2.7438128 1.593789 1.8089027 8.76995 -8.551566 -1.1979929 -7.6125216 -3.1902728 3.474751 -2.701408 -4.620291 6.1967063 5.0464907 9.1570425 10.60627 2.077938 -3.2650926 -0.44838482 7.1294513 -15.5644655 10.152104 10.619321 -6.16721 8.907372 10.240651 -3.1275666 -6.571909 4.2080793 10.479981 -2.404737 3.4162154 1.6459172 13.220787 5.5308514 -2.5432336 0.09373984 1.6899431 7.8195963 9.362777 -11.754382 -4.443943 9.664889 -8.685892 1.319321 2.5230207 -1.3191266 -9.667149 3.2557492 -3.459334 0.5548123 6.9299073 8.3686495 13.669919 -5.7111573 -13.311435 3.630133 -4.1021495 -6.5319138 5.79898 -1.7267344 8.495695 8.13482 -6.832895 3.99082 -0.08798581 9.294427 0.51898855 0.92394674 -2.038618 -0.031885132 11.29526 7.145425 -7.9322166 -6.41265 1.5433356 1.0130256 -9.129863 2.0150173 7.086535 2.4470012 -1.7782887 -2.2121997 4.36212 6.320762 4.083957 11.705728 0.57472706 -1.0758797 0.27419233 5.9238434 5.752331 4.6923513 4.325947 2.1590302 -0.36386174 -2.0248902 4.2614393 4.5064807 3.5165675 -3.0683167 0.5986611 -3.3914106 2.1561487 0.469167 0.3402177 1.8702706 4.438053 -8.670385 2.073986 0.19490533 -3.114746 -4.6834407 3.6211114 -4.831934 -1.0513152 5.2969866 -4.1983013 6.1992345 -12.912468 0.37349916 -7.152257 2.3149586 -4.2907887 2.9969015 2.8439486 0.33081716 -1.4740194 -3.8622503 1.3638825 -1.070099 9.09612 -1.4658567 -5.760257 -5.1027102 -1.9496824 -2.7776396 0.37624025 -3.038688 4.6164303 2.7125165 -1.1037066 -1.6954371 -4.0797353 5.4893923 9.775173 1.6678411 -1.7064128 3.807058 2.6874309 -4.1869373 10.826198 -5.4697347 -7.595135 -3.2564547 1.6693628 -6.5789247 -4.1254535 -2.9962397 2.4933364 1.2474903 7.493266 -2.751865 8.936878 -2.9936087 -3.577745 -1.0022924 0.3066521 2.0399806 4.531844 9.11113 -1.3731984 -2.6112998 4.89344 -4.6104064 -7.791496 2.3283944 -1.8966147 1.37927 8.73999 0.89533716 -2.2406466 -1.8177215 9.280575 5.515829 4.761756 -0.7873813 9.142628 -1.1743909 1.5235199 -8.260361 4.721867 -0.12388912 4.0190496 4.4962606	Prostaglandin D2 ethanolamide is an N-acylethanolamine resulting from the formal condensation of the carboxy group of prostaglandin D2 with the amino group of ethanolamine. It is a N-acylethanolamine and a monocarboxylic acid amide. It derives from a prostaglandin D2.
10112	0.9766256 0.89655596 0.89620364 -1.3588592 -1.5504916 -2.031852 0.0021794308 0.85831636 -0.27583626 0.8318106 1.4826707 -0.36002302 -0.32876712 -0.75024855 -0.6386883 -1.6071608 -0.8409669 -0.2733177 -0.36786187 0.8690053 -2.0296545 -1.7686317 -1.3760902 -1.2606835 -0.68470436 0.25860757 0.79401547 0.57096267 -0.43169478 -1.4734563 -1.2475948 -1.9997802 0.32575974 0.73409784 0.7136786 0.43946767 -0.029399047 0.9081045 -0.016476795 2.521696 -1.4680041 -0.26131213 0.6733834 0.43423772 -0.07251117 1.0533296 0.620616 -0.39122307 -1.1842177 -0.30250308 2.2882433 -0.16612527 1.1747878 1.6775556 1.2595425 0.2474098 0.9833533 -0.6006854 -0.7633072 0.39797255 0.725755 -0.23290747 -0.56756645 -0.3488645 -0.3777027 0.6873378 1.2666858 -0.03902766 0.49937612 -0.6789759 1.1477503 0.49955308 -1.5338025 -1.3953811 -1.6432451 -1.085909 -0.96486175 -0.77101094 -0.14285165 0.03799455 -0.54155153 -2.0728257 -1.0159475 -0.5112001 0.42410102 -0.70199287 -0.980142 1.930551 -0.67332196 1.0791762 -0.17061645 0.45876572 -1.0248055 0.519056 -1.1477746 0.9894766 0.9044631 -0.47277972 -0.9322209 -0.27449158 1.061521 -1.1330047 -0.88610834 -1.0488942 -1.1694819 -0.56454253 -0.5914663 -0.8515325 0.26072797 0.24663588 -0.5039804 -0.34216157 -0.14063755 0.33421668 1.6599272 0.19189468 0.627926 -0.8361295 0.7039447 0.07413983 1.8697999 -1.403852 -0.95740896 -0.6831424 0.0032252595 -0.5797963 1.1910273 1.416356 0.26745027 -0.22891964 0.5737341 -0.04218933 -1.3975298 0.45766124 0.63065 1.226907 1.0548484 -0.7925692 1.9937869 -0.19467324 0.24976864 -0.13443728 -0.3943697 1.0437443 1.7291999 -1.1902525 0.27563465 1.1304102 1.009792 0.21209839 -0.08894616 0.14855376 -0.88709927 -1.3139492 0.6635312 -0.010457737 1.5393325 -0.14275238 0.17610107 0.68136173 -1.7231928 0.5949858 -0.22335014 -0.8039933 0.26821196 -2.7139516 1.3908153 0.6677481 -1.180487 0.7301534 0.2941085 0.42858726 0.5609425 0.18095803 0.45048788 -0.48619488 0.74435586 1.3776149 1.3712415 -1.2035639 1.3768264 0.1372772 -1.1676424 0.2893654 -0.6357805 -0.8067314 -1.139994 1.0583574 0.72066957 0.8915874 1.6914448 1.8320508 0.058613796 0.54433906 -2.273483 0.28043625 0.9436146 0.28289694 -0.23089585 -0.88349813 -1.9081746 -0.41161156 0.6123636 2.1644154 -0.40795928 -0.2723556 1.2160727 0.5410825 0.9267696 1.3946818 -0.78919476 -0.275841 -0.36020935 0.09372123 1.5269859 -0.8131946 -1.4948336 -1.1479685 0.36249062 0.7392173 0.67287487 -0.41077635 -1.3210273 1.0037932 -1.6430798 -0.95392835 0.92247856 0.0017553088 -0.95134354 -0.3959154 0.049622994 1.1771423 -0.6556162 0.29334652 0.94775605 -0.43518245 1.0074108 -0.6338994 -0.11749417 0.35208994 1.8895723 -0.6214516 -1.1935385 -0.5126413 1.3106896 -0.9897088 0.4631158 1.6397784 -0.59060967 -0.47551936 1.4312471 0.67577726 -0.37589958 0.7631638 -0.6343856 0.19704549 0.95064604 -1.1131442 0.7440015 -0.8711004 1.1898024 -0.7203027 0.6765753 -0.41309246 -0.58711666 0.23458184 -0.48464668 0.13163646 1.4153091 -0.39720133 0.24902122 0.75481296 2.2121606 2.5590305 1.4495373 -0.3220648 1.8640443 -0.36328548 -1.3681499 -0.015635055 -0.728985 -0.5578152 -0.75100935 -0.6200934 1.2403641 -0.7557103 0.4917216 -0.43335083 0.009062659 0.06151696 3.442057 0.19930984 1.3257449 -1.2998713 -0.1738505 -1.4880375 -0.95378697 0.054332346 2.1925285 0.28666118	Calcium carbonate is a calcium salt with formula CCaO3. It has a role as an antacid, a food colouring, a food firming agent and a fertilizer. It is a calcium salt, a carbonate salt and a one-carbon compound.
5280723	2.6496665 8.079433 -1.5895612 -4.1843224 -0.12521017 -6.468917 -3.8677387 3.5143328 -3.7179794 4.2744236 3.6239073 -7.30536 -1.0410715 3.553527 -0.6123001 -1.8945484 4.1423397 2.4101343 -11.876148 3.8626037 -5.2592754 -7.490701 -2.2962298 -9.54378 -4.7413893 6.7215962 2.6790962 10.386359 -3.298868 -5.579932 0.11536332 -4.0975676 -0.2340036 7.724453 9.57507 4.8507624 -2.898174 8.911863 -3.6972473 3.9759526 -3.0219688 -4.035454 2.4985507 -0.23485352 -8.921135 -0.26485884 -0.6626425 2.1238816 -0.48065794 6.598019 6.0702133 2.1290548 5.9031377 4.564229 2.7746477 -2.0659268 1.2541956 0.41427952 0.18409175 -3.663231 0.63112235 -8.879174 0.9887921 10.440911 2.1641967 -2.271462 1.5682946 1.8055544 2.3114524 -5.187802 1.6604197 1.9795277 -5.3060813 2.2538369 0.6555436 -1.1285036 -4.455473 7.749239 2.475907 1.7919275 -5.6540527 -3.5511153 1.3759574 6.659707 2.3500185 -2.958415 1.2237741 0.18325731 10.13285 -6.7229524 1.951272 3.493041 4.423932 -0.86399925 -0.9789006 1.7072047 -0.68870884 -0.27886182 1.0200646 1.5410879 3.9376159 -0.2822404 -6.8627744 -2.8066053 -1.1293161 5.0007925 -2.7347007 1.8875291 1.2566596 8.064106 -6.3958607 0.5685419 -6.0508947 -2.6268244 2.8351147 -2.9384449 -2.205698 4.703281 5.2891665 7.8504 8.393649 3.069954 -5.409214 -1.2003462 5.093788 -12.42064 8.454984 9.034242 -4.2637715 5.5462284 8.6514435 -2.8368757 -5.824464 2.8580444 9.263006 -1.5385506 4.29326 3.151896 11.527143 3.3340542 -3.227164 0.4527234 0.29094577 6.703877 8.617418 -10.104689 -4.997091 8.387493 -6.486296 1.6277437 1.9233115 -1.0004015 -9.178189 2.6219041 -3.2414436 1.035655 6.6011167 8.184203 11.753873 -3.8191614 -11.001567 3.538301 -4.0166206 -5.7257895 3.4320927 -1.3392686 8.890844 6.9634714 -5.0282097 3.7706516 0.4976781 8.535536 0.79627824 0.5202673 -2.2960951 -0.12106396 9.992004 6.434752 -6.9477315 -6.148798 1.1767635 0.6399895 -8.684355 1.4293603 6.8058643 2.3982882 -2.5674846 -1.9738925 5.2163105 6.8355145 4.1213083 10.226178 0.36709803 -1.7120495 -0.041461855 4.518058 4.0106735 4.4587693 4.318718 1.3643727 -2.0826778 -1.2829198 2.833511 3.693091 2.4396782 -3.4320629 0.53152585 -2.4555597 1.8227929 0.5086413 0.4939516 1.2124863 4.031451 -7.70203 2.4614758 -0.02753812 -3.913137 -4.695264 3.6558676 -4.0143237 -1.0290462 2.8814428 -3.7519023 6.0024276 -12.478072 -0.31461036 -6.183713 1.895765 -4.864928 3.830846 2.028221 0.5377747 -1.3944358 -3.0262575 0.55338544 -0.5303901 8.688521 -0.5286214 -5.161571 -4.0935907 -2.3526254 -3.0388992 0.10450575 -1.7187872 4.2285547 1.3335496 0.1404095 -1.5396302 -3.6185513 3.0127172 7.5754805 1.0031639 -3.2535398 3.9837494 2.0171134 -2.3238165 8.627476 -5.5766478 -6.9559646 -3.0085294 1.0783532 -5.372767 -2.9062788 -2.6422572 1.7896491 0.99527264 4.881479 -4.8544044 7.165617 -2.407174 -3.332683 -1.2913542 0.5769129 2.0115354 3.2026742 8.120254 -2.1481757 -3.2817404 3.8160653 -4.5688987 -7.1069946 0.08941868 -0.8395528 0.3904909 6.783563 -0.04966545 -1.8802965 -1.6260164 8.16085 4.384603 4.80038 -0.922674 8.951429 -1.3592277 0.7641191 -8.04959 4.514551 -1.6164199 4.260268 4.896596	Prostaglandin E1 is a prostaglandins E. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an anticoagulant and a human metabolite. It is a conjugate acid of a prostaglandin E1(1-).
122087	0.7096372 2.6526356 -2.3603094 -3.8823395 -1.629525 -1.993708 -4.202902 2.1797495 -1.8092402 0.029604487 7.0343046 -3.7342293 0.7760787 2.2317886 1.0166464 -0.66131866 5.849732 -1.08996 -9.866363 4.2030306 -5.6508465 -5.4777293 1.2685591 -5.9632964 -1.8348097 0.22869243 0.32936627 7.66757 -1.119416 -5.2193666 -1.8026177 -3.7973943 5.5918045 8.927426 0.56207883 7.392669 3.5310483 3.1377628 1.3386861 1.9121104 -3.233357 -1.4051769 0.8034464 -6.93079 -1.5376285 -1.563049 6.2022967 -5.447226 -0.8835821 4.229533 4.992772 0.39710876 6.627699 4.1952057 4.3214445 4.8063207 -2.1939254 -2.9598424 -3.8632808 -1.2521482 1.99518 -1.9397769 2.9252443 5.8835745 -2.0542731 1.6732715 3.0075583 3.357854 0.17320985 2.8518105 1.1174356 4.881124 -4.1354904 -0.74516946 -2.4900396 -0.4040319 -1.5159063 2.3469956 7.6959777 5.99132 0.060886763 -2.089562 0.5374796 2.3461874 1.1723133 -3.2898848 0.03357509 1.5400206 7.327738 0.5732151 -1.5945603 -1.6698246 0.6054768 4.0404162 -0.91374123 4.167728 0.7610411 2.6444612 -3.4167917 1.296315 3.392298 -2.339805 -4.508258 -2.4582942 -0.08539449 -0.22845688 -1.3867387 -0.84953094 0.54598355 4.341101 -2.4600601 -4.7479563 -4.421862 -2.9246304 0.12706593 -1.3415444 2.3351429 3.3278666 -1.3693678 3.5528963 2.3845334 -4.626854 -2.2455308 -2.2567217 2.6956158 -4.358866 6.1975975 2.8183618 0.49546865 4.2443056 4.9653735 -2.3557572 -9.155432 7.045337 4.957991 2.7742593 -0.3780812 -0.04839927 6.4874783 3.5102763 -1.7508645 -1.781913 -2.0277693 0.9646456 4.757152 -11.304068 -3.6941717 4.877169 -6.203171 0.47456494 2.2848034 -2.634911 -6.5549493 1.950581 1.2817552 -0.54957753 5.022462 0.61220044 -0.5070414 -4.1886415 -2.6313589 -0.9220629 -5.134161 -3.5672858 0.8975006 -4.026626 9.479534 6.463332 -6.5078506 -1.7798057 -1.3312292 2.0514123 5.1506634 -0.57441646 2.002959 -5.0749507 5.226034 1.7198648 -3.6660147 -1.5675436 4.9547358 0.9536133 -3.3195865 0.15848103 3.4680243 1.3856447 -7.0596733 4.877088 -0.574818 1.4581602 6.8129497 1.9544637 0.043829836 -2.0570018 -1.5315801 -1.8756886 3.2506208 -3.5172145 -0.3472078 -1.2869653 -0.53736126 -5.7070765 2.9385426 2.8643835 -2.7116387 0.58948845 -0.63626313 -0.16515338 3.4210706 1.422346 -2.7676568 5.6210337 3.9494975 -0.7371986 5.0745187 0.7190001 -4.3223286 0.39262757 -0.45073587 2.0884094 3.9101055 -4.2152567 -6.144797 -0.40668845 -5.04802 -0.040730506 3.712762 -5.0497947 1.425922 -2.0884821 4.378261 6.966037 0.4562015 -1.8274976 0.41786692 3.129161 1.771474 0.6228907 -1.4060457 2.7051296 1.6094561 -1.5311983 -0.27327847 2.2578506 -3.0301626 -1.99189 5.4854608 2.1291006 -6.287215 -0.56213367 2.5707183 4.716088 4.2788267 -1.5201359 -5.4929657 -2.2688875 4.171343 0.65665025 2.1618156 -4.4604526 1.1946164 0.1775508 -2.6145864 1.2932856 -3.506248 -1.1693413 -0.33884877 -0.28524795 2.659314 1.1164235 1.0573077 -3.7036924 3.3030424 5.916788 7.6723404 -7.64542 -0.93289196 5.311223 -2.2622936 0.2595137 -9.074762 -3.1270585 -4.21989 4.016714 3.025336 0.40432644 1.8435017 -0.98685217 2.271538 -1.5179987 4.9582505 2.8385036 3.8353746 -6.6908646 2.8446922 -3.6857648 2.4277174 6.016981 0.21358266 2.1878138	3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3,5-dichloro-4-methylbenzamide with the amino group of 3-amino-1-chloro-3-methylpentan-2-one. It is a member of benzamides, an alpha-chloroketone and a dichlorobenzene.
91826598	-0.19803211 5.5257564 0.15174294 -1.2060573 -4.3927565 -8.532238 -0.6282452 -0.21428293 1.6821365 2.9331186 2.4380336 -2.4377115 -3.04889 3.0627673 0.68756247 0.56911635 4.493056 -1.3795605 -10.881228 5.071143 -2.679121 -8.926937 -5.247702 -1.2523688 -4.1271577 1.6734798 2.5771236 4.5773964 -0.11438292 -3.2579334 0.8809382 -3.3489766 0.3556509 5.073767 7.740561 3.042737 -1.2256665 3.680659 -1.3013718 1.6196467 -5.1053753 2.524972 2.6772327 -0.1812848 -2.3010921 1.0760907 0.22858547 2.1182265 -3.7892296 5.9935575 4.3635473 -0.85748816 3.0220666 0.5911216 3.1821866 3.7322032 -1.620056 5.858005 -0.678362 -0.75491107 3.6082132 -3.896638 0.8429395 6.573021 -4.0689816 -0.6357309 4.030517 2.784726 0.53617775 -4.143598 1.1790658 2.642935 -4.5328603 0.6829239 1.5146374 -1.2129717 -3.9639463 5.033609 0.94563174 3.6402724 -4.635073 -4.20087 -0.5610467 3.2473512 2.5410001 -3.8963542 1.8483133 0.13288379 4.170887 -0.77509725 1.0859449 -1.1103226 -0.7198757 1.9268038 -1.2871611 2.7392251 2.1900797 -0.22083247 -2.847382 -2.2170334 4.0221653 -1.9664415 -5.7460427 -2.5207822 4.085855 1.0442321 -3.1742682 1.6601472 -0.12373684 2.0388198 -3.6866424 0.1687538 0.96023625 -0.76337296 6.7443156 -3.4085517 -2.285704 3.0660703 3.853557 3.5750504 1.2562213 1.870085 -4.4542255 -1.5913333 2.7613788 -6.38012 4.7563205 5.851186 -5.4389324 2.862992 0.1243207 3.3236835 -7.5248423 4.2831473 9.412517 -0.6723821 1.8315526 -0.6776381 8.800028 4.84186 -1.0890746 -0.79600656 0.41897568 3.3504224 6.315969 -5.7748685 -4.592155 5.5601983 -2.7395687 -0.70133793 0.6803689 2.239167 -5.469948 1.4081663 2.556406 2.3588417 7.6113744 3.803975 5.509499 -2.673859 -6.700376 0.6009935 -2.361344 -1.0233625 0.2373157 -1.5392182 10.570353 2.5701041 -4.746071 -1.5856886 1.3014266 4.83268 3.481745 -1.9385039 -2.2207673 1.5671704 7.3501773 5.8249016 -2.0431178 -1.0458565 -3.2018166 -1.5883127 -7.025434 2.3327694 1.6044377 0.45796716 -0.40879694 -1.759244 2.4010909 -0.1835743 4.646878 3.9290557 2.9850056 -0.49912214 1.2142285 3.8993418 5.2241945 1.3424593 2.0082595 0.1461577 -0.25869268 1.7391696 2.5862246 4.9443054 2.9320025 0.36045632 1.9170988 -0.56176233 3.0242817 3.230282 3.5581226 -0.13276291 -2.3631775 -2.224139 1.4607466 0.81924254 -0.58952755 -1.5085453 2.462753 -0.9333584 -0.43911797 0.4297079 -1.6766217 4.6141176 -3.993637 -2.03895 -3.4833958 3.3189442 -1.0807678 3.3195546 0.7845892 0.9992455 0.46889883 1.1608578 0.92409134 -1.4970819 2.583654 0.015048146 -5.601047 -6.139419 -1.5197111 -0.3790744 -2.2615883 0.3120749 3.2796 -1.0387968 -2.1356664 -0.64468265 -2.7835605 -0.70135117 4.1844406 0.7902975 -2.4190779 4.5139194 2.167221 1.7399251 1.9365656 -3.2091992 -1.0254991 2.2594292 -3.3223279 -3.0001767 0.33182496 -0.17892975 -0.43295932 -1.2118349 5.0038176 0.03106151 4.383645 -1.72882 0.6161505 0.58023685 -2.8177204 1.3460122 5.116691 5.754272 -0.41753477 -0.983393 0.7033417 1.2344043 -2.5616045 0.26797926 0.8008269 1.5278304 3.784699 -3.2997718 -4.5063295 -0.3218278 5.214266 2.6184325 3.3441958 -5.615221 8.9992695 -2.0284798 -2.1966944 -7.14163 -0.6582354 -2.6241772 4.7677765 2.7399123	(7R)-6-deoxy-D-manno-oct-7-ulosuronic acid is a ketoaldonic acid obtained by oxidation of the 8-hydroxy group of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid to the corresponding aldehyde. It is a ketoaldonic acid and an aldehyde. It is a conjugate acid of a (7R)-6-deoxy-D-manno-oct-7-ulosuronate.
46926300	1.6889993 2.556383 -0.07556389 -1.0081831 -1.8673898 -3.3290398 -0.9289912 0.76279515 0.22301689 2.7402675 0.7557572 -0.5765047 -0.026194334 0.43944466 0.44353098 -0.8429199 0.59035957 -0.41857257 -2.3800428 2.668113 -2.958974 -2.9095385 -2.7460759 -1.958235 -2.4283574 1.4446129 0.36610296 1.6759528 -0.06817729 -1.9331747 -1.0582622 -0.25983962 0.7809647 2.7242434 3.6646519 0.07149185 -0.1731471 1.1021721 0.7782403 1.5455854 -2.6369042 0.85512507 1.8366528 0.70936984 -0.6519363 0.110691324 0.96141994 -0.51556784 -1.806756 1.2830291 3.0844424 -1.7497356 2.0920846 0.76229876 2.7662616 0.9229199 -0.19352917 0.028880142 -1.5138036 0.26399502 1.4166133 -0.8878348 -0.6571168 1.9016016 -1.9247013 0.29376087 0.15528192 1.2998346 -0.10207209 -0.9101608 -0.19813773 3.0322356 -2.7274542 -1.3928009 -0.83778936 -1.8680854 -2.7749448 0.80472213 0.25526386 0.85372883 -1.3863041 -2.3955712 0.407763 1.1908243 0.7833488 -1.4164464 0.6770456 0.45775336 1.3351154 -0.92934906 -0.40343162 -0.32754242 -1.0578375 1.2666969 -1.5971211 0.39127824 0.77562195 -0.77390206 -1.0529038 -1.9853603 1.5170279 -2.4040208 -2.090777 -0.828465 2.4652402 -0.43130893 -1.3946636 -1.730678 -1.0758343 2.3367455 -1.2328653 -0.0680875 0.3986308 -0.3219783 2.8929882 -1.914008 1.1730708 0.26679203 2.5093503 1.0249567 1.5003785 -1.153032 -2.634052 -1.1220638 1.6915613 -3.0216157 4.2590575 1.6127511 -1.0403272 0.99752146 1.4224892 0.8859649 -3.2018244 1.8848089 3.8332314 1.1781614 2.2695217 -0.21803024 3.1658843 2.103889 -0.07323549 0.1670337 0.18886375 1.9364935 2.9381094 -1.4509666 -1.5949893 2.9487324 -1.3683809 1.1200513 1.1739918 0.3940919 -2.321086 -1.1757907 -0.08419638 -0.36816972 3.830104 1.1033733 1.6242813 -1.9094042 -3.4736116 0.2310578 -1.8372562 -0.21320873 -0.652422 -3.1000807 4.9682345 1.8862021 -2.6339016 0.09410599 -0.082819894 -0.09626716 1.5128784 0.62383556 0.7020824 -0.7032604 0.9016055 2.441027 1.0412987 0.6808554 0.6630845 0.3915025 -2.221477 -0.16324645 0.38827792 -1.6934956 -1.3887509 -0.4328866 0.007838741 0.2688834 3.5747886 2.1360202 0.61042327 -0.11368927 -1.2609265 1.2535938 1.6145014 0.17636757 0.31606022 0.19010374 0.21588063 -1.0094361 1.4875255 3.2765388 -0.17842685 0.6739642 1.3712382 0.022925615 1.1122394 2.9586143 0.8047431 1.0989836 0.20028555 0.44503346 2.1783624 1.4494916 -1.4588295 -0.90170586 0.078229524 -0.32098508 1.3504223 -3.0780172 -0.8798208 0.9602115 -2.270838 -2.327634 -0.4366026 -0.1741664 -0.44999892 -0.40216637 0.15154096 1.513525 0.56081617 -0.18485898 0.8269658 1.0190207 1.6081004 0.001985494 0.30168384 -0.73790354 0.25186086 -1.7759858 -2.1930673 0.5420696 -0.25125465 -1.8102802 0.75268936 0.7781848 -1.2484341 -2.0696898 2.4701018 0.9316175 -0.6933207 1.0887874 1.0361612 2.1967864 2.0235472 -3.4610221 -0.05020938 -0.56162256 -1.6421366 -0.41768408 -1.5276623 0.46509612 -2.1269336 -0.9935982 0.32430238 -0.2712514 2.2397504 0.4731353 -1.1639321 1.7287736 1.830551 1.7303325 2.783242 -0.78744465 1.6450984 -1.4481207 -1.5274036 -0.7417133 -0.115075715 -1.4008816 0.3636177 -0.081852406 1.2047328 -3.0861082 -1.4853827 -0.43485785 1.1563215 0.08769001 2.2006116 -1.4131606 2.873597 -0.34111047 -0.57828873 -3.5690424 0.508945 -0.8758919 1.7891259 0.9673997	(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate is the 1-pyrrolinecarboxylate formed by deprotonation of the carboxy group of (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid; principal microspecies at pH 7.3. It is a conjugate base of a (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid.
91825650	1.0993992 2.7528532 0.79980123 -1.3421717 -2.0268157 -3.6636362 0.4743332 1.7503088 -0.49810207 1.2187461 3.080274 -2.6703625 -0.466235 0.6930539 -0.2161098 -1.951592 -1.3461531 -0.7254224 -3.6863241 2.4020643 -4.7045007 -2.885117 -3.383939 -1.8161823 -3.3281922 1.0033426 -0.20891567 1.7355926 -1.1193889 -2.201972 -0.6402589 -1.5557041 -0.2023298 2.3305264 3.2347672 1.5718514 0.21090487 1.4081889 -1.0459653 1.876403 -2.0517728 -0.53534126 -1.6379743 -1.3102219 -2.1485372 1.4685993 1.9021287 -0.42669898 -1.8147166 -0.29781774 4.4303594 -0.86651164 1.2077807 1.6529984 2.3164537 -0.14237073 1.5209656 -0.2283054 -1.9271154 -1.7800734 0.6286057 -2.2785378 1.8387057 2.5721936 -0.3863676 1.1182857 2.0696394 0.6410078 0.18901137 -0.98318386 0.33368045 2.8983285 -3.7351596 -1.1882643 -0.80474204 -0.2432866 -3.0998495 0.079375565 0.6289456 1.5239346 -1.0441325 -1.3770283 -1.1707664 0.5264814 0.41766015 -1.601998 2.384449 1.5568336 2.5875301 0.56963426 -1.4067048 -0.82207835 -0.47946906 -0.42729357 -1.908334 2.4874158 2.3475819 -0.0665534 0.20097415 0.7904423 2.7099721 0.8810735 -1.4569781 -1.1893895 -0.9877481 -2.01679 -0.89511776 0.83018446 0.94844365 2.121607 -1.7113366 -2.536218 -1.6968715 0.5471982 2.103674 1.1197017 -0.52209455 -0.90914214 1.6001456 1.2891402 2.3544006 0.03652964 -4.5166316 1.2157378 0.13944204 -2.7933753 3.452339 3.5597866 0.067388654 0.8742792 2.661672 -0.076942086 -2.9848564 0.99242294 2.6815436 -0.65180486 1.9647048 -0.43823433 4.142817 -0.039178476 -0.3407206 0.12463612 -0.57981265 2.2218986 3.049706 -3.7165308 0.08236822 2.993885 -0.91138566 0.3619278 0.65337116 0.4335052 -4.7116113 0.10771324 1.0114961 0.3276547 1.8599476 2.5683494 1.5880568 -1.03819 -0.37919044 1.3645114 -1.8874574 -1.5322356 0.99611646 -2.580178 2.7635405 0.8376356 -1.8922786 0.50053453 0.14982367 2.9015737 0.52992105 -0.57404876 -1.5618043 -1.1399505 3.8065722 2.9078841 1.3929355 -2.7557647 -0.41200653 0.08449748 -1.654189 -0.01812819 1.0648372 -0.1248752 -0.39622447 0.807786 1.7935445 1.656822 1.8354503 4.047358 0.43629733 -1.2054193 -1.5261427 -0.037713587 2.577064 0.25637144 -1.0022773 -0.43459278 -1.708787 -0.17761724 2.9654932 3.3287487 1.1138867 0.41908187 0.6277597 0.26746684 2.5348864 2.0917478 1.027157 -0.5059967 -0.73650825 1.2099106 -0.17470488 0.61072874 -0.70033145 1.5212275 2.681595 0.9648752 -0.5826643 -1.3100711 -0.6624302 1.6293232 -3.0537243 -2.1053922 -0.7051338 0.15889743 -1.6500812 0.8663818 -0.404094 2.5585616 -0.9723827 0.22000587 2.523888 -1.4276733 1.6583787 -1.3593354 -0.4368408 -0.74297875 1.0245377 -0.15716979 -0.21755707 -1.7371088 2.9336765 -0.2072549 -0.65410423 -0.04256106 -0.9986945 -0.38571316 1.9354798 0.49847853 1.3606002 1.8956016 0.24962807 0.90799797 0.3113175 -1.7952025 0.1889711 0.7255607 0.42961574 -0.2986731 0.038356148 0.03236364 1.1919951 0.3961113 1.3964202 0.11274341 2.4223275 -1.3539315 0.2306074 0.6654377 1.4891756 -1.1916201 3.476885 0.820328 1.7570184 -1.9241076 -1.0201517 -0.022612259 0.9910717 -1.1161196 -2.4055102 0.7201295 3.3666258 -1.9497033 -0.8680218 -0.10110729 0.48596275 0.048177328 3.8744195 0.10212338 1.6674335 -3.7073457 -0.9277377 -2.8201776 -2.748051 1.4777296 1.982601 1.205047	[(1R,2S)-2-hydroxy-1-thiopropyl]phosphonate(2-) is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonic acid; major species at pH 7.3. It is a conjugate base of a [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonic acid.
86289628	7.581275 23.394796 5.092403 -9.271212 6.9368367 -25.946577 -5.336528 16.536938 1.0354664 16.431221 19.86737 -17.05873 1.387993 8.732429 6.1284475 -10.007126 9.525523 3.2697327 -38.271618 14.224965 -19.78179 -17.973547 -18.109951 -21.82801 -18.171137 10.573957 4.7610073 23.437077 -10.064142 -16.794395 0.24621683 -2.7583718 2.3307936 18.330832 25.292496 11.3747835 2.7164354 24.89492 -0.27645716 6.2969656 -11.444598 -4.8752427 -5.910214 -8.991568 -24.18673 1.3384473 6.605247 1.7249926 -3.2977185 12.533785 23.92256 2.5373826 16.173597 14.469017 19.520803 -9.278637 2.1010234 -0.81465083 -7.482825 -15.567924 4.274404 -17.90547 10.86333 24.019955 -2.0940633 -0.48697257 5.7438784 0.9401004 8.080367 -0.4006194 2.1054444 5.995422 -23.091711 11.155454 -1.1919414 4.605374 -18.56828 13.948472 7.6829057 6.9848456 -11.045219 -8.84728 0.6446102 14.814222 2.7101398 -2.6574528 12.403573 6.607682 22.578197 -15.352446 -2.8611903 1.1578186 12.528882 2.0090594 -6.5924406 -1.6456915 14.374721 -2.1545146 8.5828905 6.4672637 12.553435 10.671928 -14.822192 -2.0732799 -5.875753 1.575488 2.1225321 0.7335244 10.432366 26.211487 -20.251135 -1.7964065 -17.900787 -5.0619946 12.817464 -2.095063 -6.3398123 5.715976 16.829956 19.011322 24.86533 0.08444116 -24.309767 0.016397823 15.428543 -31.836674 32.53394 21.881287 -5.7154818 26.21942 19.301056 -4.045178 -19.78673 20.778996 31.105352 -2.309836 10.184016 1.1503414 33.56501 18.090532 -4.3086658 -4.708371 6.0390167 18.933315 32.211372 -31.551659 -9.806932 31.823832 -29.224733 3.9319773 16.09682 -0.67533743 -28.804455 6.010201 -10.013157 7.3690095 20.647179 26.029175 32.5188 -13.526043 -20.401886 3.9607935 -24.067003 -13.0043955 13.973165 -9.843417 31.321102 17.878727 -17.664097 1.7710341 8.1180935 16.106447 11.579903 -4.720545 0.7157042 -5.3447814 31.435509 10.876148 -7.956261 -8.497325 1.7927225 -1.1560993 -8.816604 -1.4945904 20.184456 4.041652 -3.507797 -5.2742915 5.5261893 2.8809674 15.971843 18.482216 2.8791938 -5.9733047 -3.6121702 10.342486 5.095821 -0.12352938 1.0565672 -0.3083101 -9.36589 -9.720705 13.979837 15.983886 4.53195 -0.7184894 2.6005507 -5.5201006 12.69415 11.881307 1.5017558 5.925201 4.596014 -2.902391 3.0117958 9.888954 -6.834687 5.3228006 17.036053 -4.2331023 -6.1805534 -3.2197793 -11.530505 10.842993 -26.656195 -7.288486 -10.263362 0.8613022 -1.5371557 1.7595333 1.6691144 13.033085 -8.519118 -8.172043 0.09251996 2.3142827 24.09423 -4.9487534 -7.402578 -7.3378263 4.193396 -1.1505902 0.16554382 -6.3058996 12.138924 0.84577036 1.3197396 -9.551788 -6.3099413 6.022504 18.727232 7.698382 4.452945 2.1883976 -0.1658539 5.170583 9.638758 -23.369217 -10.742899 -6.1902866 -1.1998758 -12.321149 -6.7574177 -4.9959083 8.714617 -3.104939 11.39619 -0.83107775 13.832636 -8.095717 -3.5839071 3.8202443 12.712277 -1.1159816 20.309504 13.887579 -5.013039 -13.181824 5.1440444 -1.0875558 -2.5210905 -3.8454313 -10.163342 0.6339783 16.981028 -5.479187 0.8913003 -8.965779 13.349711 -0.32266983 17.368486 -3.0918438 17.884998 -5.8739476 5.4016695 -18.729336 0.6404626 8.853678 7.5279465 8.949676	(9Z,12Z)-heptadecadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-heptadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-heptadecadienoyl-CoA(4-).
56927996	3.181283 12.29343 -0.15697291 -0.78394055 0.98843247 -17.637587 1.8947635 7.544436 12.865612 4.1992273 6.0747705 -7.370467 -5.6152606 13.043949 3.0017686 -3.1250627 6.4664283 -3.819513 -24.903543 12.074713 -9.922978 -17.079245 -12.560609 -4.7721605 -10.392027 0.94102263 0.6026448 10.801837 -1.7375284 -10.54072 0.30836138 -1.5597912 3.3687878 9.912436 16.648195 3.6851065 0.36868837 10.2067795 -2.550938 -1.681722 -7.9521313 6.2661066 0.40745646 -5.5156255 -7.390676 1.0114492 3.573185 2.456595 0.6281222 8.833029 13.243244 -5.976506 9.192148 4.9966865 13.707519 -4.7036543 -3.5272794 0.858623 -8.686467 -3.0848174 4.643822 -3.8154373 3.884748 7.2432075 -6.224831 1.5524187 4.3623853 5.4364448 4.2703943 -5.6446443 2.2677698 5.033559 -14.922285 3.5703082 -0.7463841 -3.7599592 -17.959549 9.738496 5.092112 5.363846 -9.023135 -10.170157 -1.1733447 3.813731 -0.03427297 -3.528677 11.835626 3.8115659 10.051044 -6.371757 -3.8234525 1.6223264 2.2964516 3.3638473 -7.637882 1.7769015 11.497585 -0.36611557 3.2764626 -2.9892404 6.9785075 -0.14708677 -14.543012 -1.8504133 7.1625957 0.00020952336 0.07084209 -5.0791326 1.8633403 11.447551 -11.263616 -0.3399025 -0.4593175 -0.47903028 15.437318 -4.885814 -0.85827255 0.88673854 10.873158 6.990638 11.595927 0.5957123 -17.234154 -3.6723604 9.549893 -19.502165 20.161661 9.634295 -5.3994827 12.686345 4.9092326 4.123946 -18.122862 15.934288 22.411062 2.79576 11.304591 -0.31517723 16.824923 17.035261 -0.8344923 -3.6279259 -1.0076833 6.9686003 22.22906 -8.261562 -4.22117 20.8302 -13.524284 0.563541 9.774275 5.019119 -19.745869 -0.09557377 -0.30698785 3.287948 17.25833 12.12169 14.7957535 -7.3686194 -14.260716 1.4232893 -18.26919 -2.2906706 4.8946805 -8.736035 23.875242 9.352847 -15.124904 -2.392246 8.605056 10.262983 9.558048 -3.8896427 -2.3296764 -3.9802597 16.673473 11.920196 4.5489736 2.244576 -6.165048 2.6247606 -7.538146 -0.65308297 3.113999 -4.6753564 -0.29696664 -3.435793 1.9669013 -2.4000041 8.757744 8.111743 2.9872835 0.78155506 -3.84376 5.513493 2.2467449 -3.055955 -3.5198379 2.0893478 -4.533075 -6.419246 6.6022778 13.434728 6.9372826 4.6103177 0.6726123 -3.1375887 5.117627 9.598303 3.9494753 -0.65880334 -5.89927 2.7873957 -4.3081517 6.332062 0.13701981 3.6134298 5.076645 -4.079602 -3.9804578 -5.9846916 -5.1483097 5.083499 -7.1818695 -10.859232 -6.2296877 -1.9031622 2.1691146 -1.3821006 0.017838463 6.4169083 1.0405959 0.42101228 -3.3980527 -0.5871048 10.483767 -2.084111 -7.4918365 -5.9754286 1.5344194 -4.5869555 -4.6488204 -4.487017 8.500696 -0.71502703 3.8292408 -3.2622108 -1.8915071 -2.6533306 5.92609 5.63167 -0.005901575 3.4279938 2.03538 8.95269 0.68133754 -14.440412 -4.433364 0.95921075 -3.8763773 -3.3260453 -2.0706847 -0.47801185 1.2440273 -3.6789732 3.374753 2.253202 6.063689 -2.3500216 2.3156424 2.4254985 5.4437246 -3.0602062 14.852224 8.475217 1.3672234 -9.402096 3.5483835 4.994002 1.0039421 -6.9387503 -3.7294493 1.9503797 7.8219547 -11.23192 -4.114851 -5.374751 8.968237 0.4894097 4.14612 -6.3048215 17.24922 -6.7562723 2.122846 -13.454541 -6.130964 0.54431486 4.37381 6.6747146	DTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose(2-) is a doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose.
11484393	2.3308048 4.7870026 -0.21716356 -3.0728502 0.6993496 -4.640772 -7.2802362 1.8392619 -4.7358193 5.5746794 10.946998 -7.8286753 4.2479978 2.5116992 2.4455745 -4.0948915 3.0219576 0.4205501 -11.682623 5.0005097 -2.8204658 -4.2258096 -0.49608064 -7.4574947 -3.8094554 0.81690717 -0.18905571 7.5473814 -3.3140047 -8.003172 -0.15726924 -2.6915953 -1.1380538 6.2760587 4.5183606 3.6854918 -0.5438976 8.267905 3.6593037 0.761567 -2.392288 -1.4132277 -3.0767124 -5.2623024 -0.23371917 0.45318812 5.2027397 -4.513929 -1.592411 2.2372193 9.2884865 -0.70167625 3.04507 6.681958 0.6261658 -1.2091632 -0.38007745 -2.796189 -3.8793786 -1.962939 -1.3560859 -3.5474255 0.040634997 6.289805 1.787241 3.029579 3.494787 -1.2477835 0.6603321 3.7499135 2.0580463 -2.8032563 -4.6130095 2.1463332 -5.782468 -2.2001183 -3.606784 4.443539 9.321272 4.5160394 -0.43822804 -3.4346688 -2.698644 5.253542 1.426328 -3.288856 -0.4092362 0.6812943 8.614535 0.7241483 -1.2610575 -0.9344504 -0.86907905 1.1148 0.338943 1.7824382 4.7984314 -2.993926 0.26029158 2.5858884 2.0466163 -2.3851583 -3.8441565 -0.7464366 -4.5545235 2.640684 2.8437455 -4.233169 0.8454164 4.1981215 -5.699129 -0.6214276 -6.435158 -2.1358812 2.402256 -0.008440763 -2.6342223 4.1738744 1.2625649 6.3288937 7.55052 -3.6084545 -2.410367 -4.715158 7.9001813 -8.044827 8.789715 5.838637 -0.53657186 4.8092613 4.4636264 -5.714186 -9.108259 5.9396586 5.717845 4.07974 0.6866458 -5.148732 7.2561064 4.14865 -2.168401 0.3206157 -0.9282911 1.9094666 7.767625 -8.577906 -2.5381007 5.5138927 -4.446588 1.6035336 2.6098623 -2.692448 -8.1581545 1.492635 0.34884322 0.67975014 3.706512 2.9102006 3.161162 -2.0717454 -6.300678 0.6696466 -4.491863 -0.7163097 7.1360946 -3.4944835 8.867641 8.983136 -6.132558 -2.9900255 2.1295505 5.024533 5.9189796 -2.0212312 3.2002316 -2.6189687 10.543579 3.6133718 -7.7197824 -1.7200155 3.0534859 1.0127834 -6.0194325 -2.6002347 3.0093253 0.417759 -8.050201 4.9735594 0.06601109 1.2514284 4.9838686 3.585801 -1.330231 -0.31016147 -3.7915304 -1.4055481 3.5420547 -0.34338918 1.8749814 0.3299178 -0.77919626 -5.237655 2.4023209 2.9566267 -1.3632625 -3.1125689 0.64446336 -0.8131891 2.9355798 3.827542 -5.328232 7.198147 4.6656938 -0.47804087 6.4180984 0.36812007 -2.65337 2.4060376 1.8167948 -0.62354076 1.4645008 -1.8970045 -6.5152154 -0.6238522 -7.3281283 1.7330681 6.6076784 -3.709524 1.700473 -3.0250084 2.5429525 8.883414 -0.6164445 -3.150642 0.17732899 3.935513 -2.3790464 -0.24781768 0.29520658 -0.84643865 3.4945357 -2.7538161 0.5392348 0.0775692 -0.39000183 -1.8304868 5.6526003 -0.2352165 -5.5240254 4.94731 1.1358945 4.77335 7.9101624 -0.5566393 -4.440211 -3.302926 4.2365966 -5.781094 1.6355586 -7.330055 2.3578405 -3.833439 -4.355883 -1.8994786 -1.335836 1.0837405 2.6805108 2.1550953 5.2058334 2.954211 2.5639498 -2.9973652 5.9410467 9.404162 9.916001 -3.7206442 2.8897057 5.0627666 4.408067 -2.20262 -9.10007 -4.812891 -7.0432496 3.9212067 6.5756755 0.38585332 5.0974965 -3.3559961 2.4307463 1.7890282 6.4438024 4.516506 5.6734524 -3.2641578 5.533317 -5.695121 1.003095 2.854156 4.1279798 4.2679043	3-O-ethylentacapone is a C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding ethyl ether. It is a monocarboxylic acid amide, a nitrile, an aromatic ether and a member of 2-nitrophenols. It derives from a 5-nitrovanillin and an entacapone.
57339210	-2.1572375 4.59108 -3.1480186 -0.27375525 0.42821014 -5.740463 -4.4383206 1.3017495 -3.2714686 2.0904882 3.1176438 -3.5998824 1.2438952 5.9752483 3.0659137 -0.3510607 3.1407375 1.0912707 -8.516112 5.2933364 -4.9058833 -3.0023615 -2.5694578 -4.32519 -2.6224494 0.44932434 0.842956 8.063672 -2.0122437 -3.0181944 0.21977636 -2.6027646 1.2443806 3.7282689 5.1137123 3.6246147 0.88364065 2.6792946 -2.162754 0.7780206 -0.5034245 0.16838643 0.3927436 -1.5158998 -0.70630693 -3.5625162 4.8705616 -1.7596185 0.08401978 4.925075 4.785996 -0.6610291 4.1634946 1.519161 0.36719382 -0.9967359 -1.7044865 -1.4006625 -3.4523702 -1.4219586 -1.7999301 -0.27974933 0.15479392 3.9179888 -2.2326472 1.4672902 0.14294006 3.0007613 0.49363145 -1.9395131 -0.24745247 4.576801 -2.9739497 -0.79896116 -0.36981025 -1.2540815 -6.3136935 4.957047 4.5730147 7.554146 -1.1283984 0.038059413 0.23304762 4.356277 -0.72236025 -3.4128098 1.5250382 -4.0566187 6.9393897 -2.7514095 -0.84320307 -0.6592043 -1.3215405 1.6953738 -0.8137178 2.1715064 -1.6311883 0.8225818 -4.180288 -1.0819969 -0.47444803 -3.459403 -5.7419906 -1.7514335 4.813322 0.18966919 -0.81664896 -4.236335 -0.5370323 2.708497 -2.776929 -4.988492 -3.6160986 -1.3566328 5.3975425 -5.095735 3.0773852 3.1966584 2.353989 6.1197195 2.5697334 1.1529211 -3.094748 -0.11502162 6.670493 -7.720839 7.4330387 4.5768037 -1.7754291 3.3275595 6.592505 -0.40220946 -6.6396065 3.5704985 5.9128275 1.0581596 -0.5028237 -3.676031 3.8642251 7.1011415 -2.7908697 -1.6771495 -0.13335985 4.497812 6.2006516 -5.015716 -1.3863724 2.502106 -6.0856104 1.591014 3.075828 -1.3746672 -10.13031 1.6964046 0.52368295 -2.337786 4.752124 -0.34773067 2.3494735 -6.1758394 -4.115715 2.8226807 -2.8097003 -3.9723313 2.8907716 -3.1906533 5.6267066 4.1495686 -2.9687076 -3.448544 -3.2923675 2.363295 3.053043 -1.3862345 0.22205435 -2.5060673 1.1618041 3.4077656 -3.8898942 -2.701122 5.0340147 0.09791665 -3.1765566 -0.30863094 4.8140893 -2.398033 -3.9018958 1.2948472 0.32911536 1.9892923 5.187677 1.2192785 0.09599204 -1.3008889 -3.1312022 0.51254237 3.4545636 -0.41929048 0.8909664 0.35553527 2.8886688 -6.8344693 3.7150679 2.6706524 0.73158866 1.6568533 0.5833913 -0.36293513 3.9301224 2.3943613 -0.86067075 4.013473 1.0167867 -2.3334963 3.2322276 1.302341 -0.46268493 0.05852493 -2.692671 -2.7555742 1.1695156 -4.2238193 -2.9780984 -0.9388114 -5.304335 -0.79928577 0.8264125 -1.6890355 -0.39160395 0.4877658 0.40589395 3.550377 1.2605938 -0.5884298 0.6226449 -0.23520657 0.10651755 -0.3781665 -0.7392783 -1.7329769 -1.0131615 -3.741593 -0.99896705 -1.445482 0.84443116 -0.92915857 0.5815575 0.41541734 -2.1122844 2.0890722 2.210682 4.0661864 1.6645383 1.6768341 -3.1294827 -1.1152527 4.237914 -6.4000683 0.8762118 -0.81277674 -0.9567499 -1.6274312 -4.669013 -0.8805003 -6.1400456 0.11281021 1.9478819 0.97330076 3.4301887 2.3345919 0.974407 -3.3063667 -1.5487763 5.715734 6.151449 -3.153036 4.3753066 2.9058702 1.0515763 -2.4608216 -7.6534348 -4.3977823 -4.366774 5.700075 4.831037 -4.677545 -0.1139352 0.36483654 6.1823664 0.8381732 2.0241678 -0.16010636 6.9480925 -2.7144356 -0.7137058 -3.3444772 -0.019655973 -1.3633802 1.5221367 3.0138395	Dihydrochanoclavine-I aldehyde is an ergot alkaloid that is 1,3,4,5-tetrahydrobenzo[cd]indole which is substituted at position 4 by a methylamino group and at position 5 by a 2-methyl-3-oxopropyl group (the 4R,5R diastereoisomer). It is an ergot alkaloid, an organic heterotricyclic compound and an aldehyde. It is a conjugate base of a dihydrochanoclavine-I aldehyde(1+).
91658895	1.7209375 5.337293 2.1583195 -2.1414156 -1.7042834 -4.0566306 1.2696545 0.8730332 0.8277879 2.2559135 5.428824 -3.6056132 -3.0257416 1.2546172 -1.14061 -3.2985017 -1.1853607 -0.78855777 -6.1457505 3.41804 -5.258889 -1.1714208 -3.5112407 -0.5213711 -3.0893312 1.3554873 -0.4067912 0.9522238 -0.5739889 -2.423223 -0.41469577 -3.0151224 -0.5266386 1.6439873 5.1390915 1.7296838 -0.37842488 4.593384 -0.31093347 3.6252458 -3.9778824 -2.611704 -3.6119914 -2.2639685 -1.4447447 2.3723252 3.1008554 -1.2306447 -3.690489 0.47597012 6.1095786 -0.0101118535 3.9822528 1.8762206 5.0216074 0.10649656 0.9689892 1.073669 -4.734792 -2.3191636 3.7104554 -3.271974 2.4384298 2.61116 -0.046510696 1.7192446 2.623882 2.674453 0.010853939 -0.68924826 -0.011090219 1.3456001 -4.970115 -0.4082592 -0.8770917 -1.11875 -2.3608918 1.3831265 2.86447 1.7557214 -1.8975282 -4.219159 -3.6570885 0.48748177 -0.32903677 -2.7754283 4.641228 5.666435 5.374593 1.8412668 -0.8064068 -2.3384752 -1.8344513 -1.2182443 -3.2413292 3.613296 5.109646 0.484001 1.9641048 0.30691075 5.999572 -0.16642094 -4.4954467 -1.6002703 -3.3425333 -2.9490826 -0.2361946 3.272799 3.0692167 1.4651914 -4.5887055 -0.015701354 1.8521342 -0.7337691 5.328988 1.0867716 -2.719053 -3.368487 1.040117 0.3835557 6.103148 -1.0223727 -8.092845 -0.010901269 -0.5754126 -3.4692018 4.759101 5.039661 -1.0736133 2.5064704 1.2287059 1.7202458 -2.7202828 1.6002681 4.8501625 -0.1435592 5.5246716 -0.27092314 6.4373274 0.10619279 -2.5326014 -0.3006481 0.7651493 2.3395143 6.6343493 -3.569644 -1.1118973 6.528634 -1.2611732 1.1597257 3.2900727 0.6468959 -6.3968406 -1.2963196 -0.36444417 2.8545449 6.0780473 3.8449416 3.123641 1.143469 -1.7848953 0.42975023 -4.3525977 -1.0454216 2.6915774 -3.9440253 6.9107223 0.6907059 -4.4453025 2.2631223 3.1406806 2.364669 2.2194462 -1.4649531 -0.6911105 -0.8038137 6.8400908 4.380185 1.6964035 -3.385621 -1.6085916 0.27753952 -2.58556 -1.7984102 -0.44192982 -0.41876894 0.40966707 1.1264029 5.5430875 0.27240548 2.7197573 6.6186323 0.6167889 1.9067367 -3.5083678 1.7084167 4.578464 0.0512127 -0.7794678 0.5261917 -2.9420574 -2.090138 4.2150145 6.4159245 2.3110452 0.29614615 0.5141356 1.6408677 3.3804836 5.996993 -1.8085673 1.1722081 -1.1587577 -0.22117585 -0.90883 0.0013599396 -1.5076596 2.7928221 5.470027 0.209806 -1.1673088 -4.665972 -0.19598575 5.8335414 -3.8498895 -5.0607133 -0.8415746 -0.3932937 0.47312972 -0.26823664 2.743127 4.5939374 -0.3549823 2.4712574 1.3603393 -1.0743586 3.5871732 -0.3189628 -1.9747627 -0.32444865 2.8587542 -2.8429713 -2.3968086 -1.259594 5.2857604 -0.12155105 -0.8003282 1.1449922 -1.5859226 -0.15304393 2.3539252 1.5291697 1.4638236 2.8277378 1.4071804 -0.6480579 0.473921 -5.1006527 1.8302104 2.5502467 0.90551543 -0.83144623 4.3254313 0.37388015 3.1069758 -1.6133096 0.5311576 -0.38371366 3.4568062 -1.5135722 2.121901 2.8015327 3.3058746 -0.12049508 7.533174 3.7222548 2.8992448 -4.010857 -0.60852724 1.35152 1.4440864 -4.403226 -5.396786 0.031001799 6.484488 -4.7145925 -0.65785456 -1.3958669 0.40822363 0.37319112 6.037078 -3.274561 6.191714 -4.9675426 0.4150784 -6.1841097 -4.804331 2.6442857 6.535765 0.46885157	Sodium glycerol 2-phosphate tetrahydrate is a hydrate that is the tetrahydrate form of sodium glycerol 2-phosphate. It contains a sodium glycerol 2-phosphate.
10519161	-2.009803 2.1892285 -3.3862998 -1.4457886 -1.4746246 -6.1320305 -4.333751 3.198799 1.5974754 1.7469325 6.93317 -7.970064 -1.8225768 12.317043 6.4743834 -1.7794042 8.748985 -0.20420535 -13.368416 2.8636577 -3.5697083 -8.561686 -0.55641854 -2.3436944 0.6734464 -0.36327237 -1.0281186 9.543965 -2.4586406 -4.2629466 0.111238435 -1.8840381 3.7668653 4.0669107 2.9929402 2.9374557 0.5225558 2.983768 -0.96964496 -2.6803155 -1.7639062 2.5488908 1.3458604 -8.47901 1.0130752 -2.53623 6.420295 -3.2203581 3.3386197 7.0281444 4.906159 -1.6061282 4.481073 4.1116138 -1.3598957 4.0924034 -6.865678 -2.977569 -3.6594071 -1.5811995 0.7671525 -2.0892012 -2.0153196 3.7787278 -1.9617758 -1.7303212 3.0532668 5.472951 -0.4382749 2.5387743 0.5976834 -3.2115622 -3.0573978 0.5960655 -0.43533343 -4.54509 -4.211885 10.880197 7.7698975 7.984628 -0.13140064 -3.8021884 0.16927996 1.5234201 0.60833776 -1.7294562 -0.3207505 -4.1422033 9.023679 -3.778513 -0.7766781 -4.9551635 -1.0359046 -0.65192896 1.5995281 2.9423602 1.7821666 2.5039003 -4.400848 -0.87219095 -0.498636 -9.00265 -6.948511 -0.48711511 5.62548 3.384587 0.69826025 -4.993581 1.9566283 -1.3440253 -5.7003536 1.1776371 -2.6503253 -1.3243574 8.436197 -5.403982 0.7553377 -3.0032756 4.2667475 9.1743 4.0324473 1.3838906 -5.394155 -2.2877662 8.007063 -8.199456 6.248798 3.7506232 -4.858889 4.3681383 3.0364418 0.74490184 -7.9860544 1.9192721 11.628628 5.597405 -2.0811572 -3.0795774 3.7919064 10.236268 -3.7843406 -2.9437072 -2.1133366 5.9074407 9.09813 -5.409358 -2.695451 2.0916414 -7.1712933 -1.7624439 5.81541 -3.2285671 -14.3181505 3.3585773 -2.96649 0.9515064 6.3393774 1.7431452 0.9734324 -8.376667 -2.6451678 2.0354395 -1.3579344 -5.3243804 6.0983987 -1.6605536 11.53608 5.285995 -4.6824822 -5.7102785 0.81211305 5.5510445 4.9932637 -1.6594106 -0.389715 -1.673134 1.9195639 1.2083902 -3.2016647 2.518604 2.7361562 -1.9496785 -8.703938 -3.6244864 2.8469884 -2.0056615 -7.402111 4.9233313 1.5598228 1.3218153 5.3757496 -0.39552328 -0.11375162 0.66928506 -3.6688988 -1.6501667 4.180816 -2.8974805 -2.0976856 -0.8599024 1.4154639 -7.2609262 2.1099586 5.559594 -1.5074979 0.52449256 0.8029118 -2.493318 5.3197613 1.7612193 -2.3287177 5.577096 -0.5812688 -3.0163746 3.0869172 1.0911685 0.1789087 4.4309525 -2.4424558 -2.6001194 2.1964824 -8.41501 -4.784121 -2.1529794 -5.0402293 -3.2453876 5.6409216 -2.8352134 3.3067915 -3.2701938 4.5322943 7.361311 3.6070297 -2.0270982 -3.5943477 -1.2002877 -0.44387907 0.5223733 -1.571994 -5.4228935 0.50780284 -5.7251377 -6.992341 0.9682535 1.217702 -1.3603156 3.3457112 1.2946669 -3.4722524 -0.36330807 2.7813902 5.8384333 2.2824001 1.0197515 -3.9078722 0.6457681 4.2817845 -6.1897383 2.1004324 -5.982223 -1.6769009 -4.182264 -5.733297 4.0975695 -7.241666 0.2921642 -0.42190433 0.4331275 2.2318106 3.8817482 5.894536 -5.018174 -0.33203426 10.767247 8.668363 -1.8025396 4.1257052 6.526612 1.3294067 -1.7372046 -11.699601 -5.6273603 -4.4629483 6.8003902 4.5087247 -5.53238 -0.52738166 0.6987317 9.559076 2.8562777 1.8825871 -0.18848875 9.881925 -1.0874121 0.26790392 -6.053501 2.8206215 -2.2589989 2.0995877 4.2871547	Pancixanthone B is a member of the class of xanthones that is a tetracyclic compound 1,2-dihydro-6H-furo[2,3-c]xanthen-6-one substituted by hydroxy groups at positions 5 and 10 and methyl groups at positions 1,1 and 2. It has been isolated from Calophyllum pauciflorum and Garcinia vieillardii. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an organic heterotetracyclic compound.
637542	0.1398103 2.8520432 -0.81273204 -2.543065 0.48752326 -5.773622 -3.5542154 1.8295915 -3.4628959 2.0103135 5.714093 -4.32735 2.738683 3.0094166 2.7820694 -0.9430032 1.8791339 0.63835484 -5.594621 3.2340698 -2.2732553 -2.6568973 0.4691761 -5.6224995 -0.34804255 -0.41701576 1.6643801 5.746524 -2.2776155 -2.7230814 -0.96371543 -1.1355033 1.490251 2.077133 1.8809538 2.8109264 2.3512232 1.4776154 0.72178495 0.9609712 -1.2085972 1.3763471 0.9323471 -2.393522 -0.84244794 -0.34050664 3.2343934 -1.5361304 -0.85378087 1.4495959 3.6835306 1.3471682 -0.19337974 1.4556004 -1.3179173 -0.047696874 -2.9180813 -0.6864816 -0.2274127 -0.4605366 -0.9760151 0.09141232 -0.19534111 1.1515825 -1.1580868 1.2754948 -0.0008123517 0.2155677 0.3550431 -0.6750995 2.226864 1.2248718 -1.766671 0.5337738 -1.8493279 -2.26898 -4.572457 4.264186 3.8328204 4.225528 0.6313633 -2.3840997 -0.18306261 0.5849471 -0.46227074 -1.6275971 -2.453076 -1.3494895 3.6445017 -1.5413897 -0.1187142 -3.5159674 0.9369074 1.1891352 -0.03246309 -0.65637255 0.35179073 -1.2243563 -5.0448055 0.23903926 0.4466224 -2.2764072 -3.2306132 -1.5236375 1.5121971 1.4660882 -0.729532 -2.3592496 1.4523091 0.056344047 -1.2798157 -2.084466 -3.1561115 -2.8122325 3.4780064 -2.1931863 1.3744929 2.5529425 0.8086302 3.95937 1.6527796 -0.9409072 -0.9289316 -1.7299907 4.2940345 -3.731572 2.3422472 4.264173 -1.5364242 0.63720655 1.3045154 -0.18662511 -4.733932 -0.11370661 3.2024138 2.0219727 -0.9665986 -3.3098714 3.0330014 3.0429447 0.043875948 0.9885474 0.15199862 2.0351498 5.3987875 -5.752665 -2.1194725 1.6094599 -2.6030145 0.43470955 3.3563924 -2.5758104 -5.547955 1.4992058 -0.20452458 0.6034713 1.1865284 0.4942348 1.9663508 -4.01579 -1.9558648 0.25716358 0.34859148 -1.7871792 3.727724 -0.8594145 5.4669647 3.5562267 -1.8495107 -2.175333 -0.21261074 2.198928 2.8176775 0.49027818 0.4315777 -0.75996166 3.717297 -0.38882872 -3.1297638 0.35151893 3.9166787 -2.1313522 -5.36655 -1.2246991 1.9993902 0.1832321 -4.38792 -0.24930951 -1.6419606 0.28123853 4.7350183 0.21149223 1.205348 -0.5710954 -1.6762596 1.0294504 4.9102187 -0.5785548 0.73539543 -0.3083126 0.24836788 -3.6104136 1.1171694 1.6610093 -0.034264952 -0.8744539 1.146485 -2.2410948 4.2014265 0.38982704 -0.5521801 3.5360518 2.1922956 -0.88135475 3.502519 0.14868721 -1.232276 -0.7828194 0.4174743 -2.0838482 0.84318817 -1.7285603 -5.324974 -0.100284815 -3.4271214 1.5925186 1.2430683 0.6334548 0.088714 -0.3730576 1.8142776 5.237602 0.5487427 -1.3175132 -2.234866 -1.188412 -1.5178783 -0.33974278 -1.846007 -1.8143566 -0.60356814 -1.5425663 -1.040358 0.032540027 0.33266702 -0.70349264 -0.2818321 0.05413112 -2.5718853 1.5661234 1.6098765 3.484732 -0.0145940855 0.42912218 -1.9021761 -1.1217725 3.0908418 -2.021116 -0.6192719 -3.3962243 -0.22784433 -3.0636387 -3.5746822 0.32159108 -3.9405897 0.44022167 1.9893 0.09782336 0.7377226 0.88796926 0.28785735 -1.1333646 0.59901714 4.496332 2.530076 -0.30315644 1.1284143 3.0964448 0.290924 -0.16106296 -4.693898 -1.3780634 -1.1816742 3.1760452 1.1620412 -1.2621404 2.55558 -0.4765039 2.4714744 1.636078 1.0363688 0.04835905 2.220041 -0.7816943 0.20262697 -2.3772132 1.3750769 -0.5674745 2.190268 2.5620887	4-coumaric acid is a coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 4-coumarate.
5311136	-1.5924898 4.765336 -1.8127054 -3.1750991 1.350372 -4.97581 -6.2490067 5.7979956 -1.1235418 1.2428697 3.167189 -6.987857 1.5593433 8.665909 2.6007202 -3.2003782 3.5816464 2.2546837 -8.460296 4.5287457 -4.4075546 -0.9896687 -2.3758764 -5.45666 -0.58271027 -0.39092463 -0.13843533 5.8761935 -3.2096128 -5.428012 -0.81612456 -1.4777492 2.9247563 2.7767112 1.0338141 3.204584 3.859994 3.4678233 -0.43074453 0.71675086 -0.9556293 1.2113848 0.36041218 -3.5451384 -4.8587575 -0.5881411 5.6056094 -1.446243 1.2357122 1.4983989 4.5729885 -1.1583523 2.5334268 3.841125 -1.961816 -4.021056 -1.4877645 -6.3982573 -5.0900126 -1.5465462 -1.3114948 -1.1497883 0.6177404 2.2692697 -2.5602546 1.4860436 -2.6306574 1.8326263 -0.2846138 2.1256044 -0.28436834 1.6003413 -3.682024 -1.3573142 -2.102891 -0.521105 -4.6946187 3.7027562 5.768735 8.007991 1.9654328 -2.0564077 1.9613365 3.649694 -3.0507479 0.20246392 3.753568 -1.276088 4.9396086 -3.1000278 -3.2564192 -2.052196 1.5246816 0.178116 -0.13775186 2.487581 0.0378685 0.48524225 -5.1102796 -0.12605497 -3.1299012 -2.34991 -4.8387485 -1.3353336 2.3148901 -0.3867464 3.7627423 -4.536067 0.11875678 2.831218 0.34574676 -3.0128791 -5.1603303 -2.3095682 5.6728926 -3.9659934 5.160866 2.4272988 2.8963122 6.18606 3.1504385 -1.0172234 -5.4820175 0.29947725 6.409546 -5.821181 6.9375014 3.9815116 2.4339175 2.972148 7.2948246 -0.02893433 -7.717637 2.940995 7.998709 2.5387788 -1.0005368 -4.677946 4.788989 8.336286 -2.0444758 -0.69868267 -0.27388752 4.479331 8.802461 -6.701478 -1.4898257 3.1571743 -7.1641545 2.3001344 7.121602 -2.1830645 -13.599916 0.5023825 -1.9989953 -2.0009212 4.0429254 1.888692 3.9269068 -7.3622503 -2.9016724 0.89865255 -6.067699 -3.64313 4.4479237 -6.0502505 7.518942 3.9222178 -2.6863632 -1.3934536 -1.2453178 -1.2986012 7.146952 -0.6729752 2.8516161 -2.9914942 2.9335604 1.8837596 -3.4466891 -1.299655 8.47703 -1.5389223 -2.256932 -2.1269512 6.368908 -2.3496783 -6.3131146 4.740882 -1.9911276 1.3622041 9.765973 0.109942734 -2.2306256 -3.0325692 -4.7554045 -1.5303099 -0.533936 -0.9993632 -0.68292975 -0.6900197 2.103579 -7.6999483 1.5725678 1.5667416 -1.3554853 2.6087644 2.3620083 -2.254372 7.0371556 3.8667452 -0.14541653 6.726027 2.963293 3.4419801 4.419025 1.8494416 -2.0343444 3.2260442 -1.5110775 -3.3103309 1.7078868 -7.6136928 -6.378042 -2.876225 -8.816932 0.5633832 4.442291 -3.6291769 0.91351163 -4.0482097 0.38932753 6.7153225 -0.16670737 -3.1075323 -0.4739909 0.37311286 0.5908356 0.32948032 1.9602442 0.96579206 1.5608872 -5.967479 -5.07 -0.3904382 0.86988616 -2.981285 3.4896674 1.6167306 -3.942877 2.2941124 3.6221085 5.210929 3.7670197 -1.5611571 -5.1403475 0.78816026 3.846625 -6.5070567 0.9216527 -6.6288114 -0.27753943 -3.5075285 -6.062448 2.657752 -5.307046 0.76389235 -1.7082205 0.93935466 0.9615557 3.1292498 2.2375998 -1.5422866 2.719881 7.819668 8.369721 -4.777932 3.241122 2.8779001 -2.3031812 -2.8413358 -4.9048204 -4.076832 -5.029637 4.1435413 3.3094964 -3.4581974 3.342562 -0.57677734 3.2357209 -2.1720607 3.4912455 1.144588 5.7724776 -3.8134499 1.0770023 -3.9429138 1.0152425 1.8958453 0.6641432 3.37671	GR 65630 is a member of the class of methylindoles that is 1-methylindole substituted at position 3 by a 3-(4-methylimidazol-5-yl)propanoyl group. It is a methylindole, a member of imidazoles and an aromatic ketone.
70698389	3.051919 6.6122108 -2.4937692 -4.44321 -0.22861694 -7.97928 -8.209169 5.182307 -3.9237723 5.7204037 4.067017 -4.433908 0.5563824 2.7329147 2.6807683 -0.39436072 5.6717877 1.6609923 -5.458447 6.408492 -6.2444687 -3.9255717 -5.1180205 -9.829473 -1.4885108 1.2275544 2.6781178 9.0952015 -3.689249 -6.3751383 -0.8085507 -2.2256603 2.2096765 7.278705 2.9165995 3.020672 3.7068298 6.15696 -1.9736731 3.4391274 -5.3474975 3.8224409 6.8298717 -0.25624934 -2.8645854 -2.9709055 4.5387187 -3.1089687 -3.5563548 3.5010722 8.201195 -0.9580107 4.8756065 1.160877 1.232876 -0.6818946 -0.113836154 -1.9232548 -2.6504557 -0.6198205 3.8326378 -3.4098113 -0.43103746 5.930535 -3.2669816 0.21970892 -0.17350048 0.54050463 0.79766864 0.58771586 -0.024592668 4.794789 -3.8608553 1.4496169 -1.427488 -2.8527968 -3.927262 4.1803107 5.2254114 5.203134 -3.285983 -6.38688 1.1732497 5.317243 2.1766555 -6.568782 1.5074787 -1.2232287 8.828025 -3.7140286 -0.8867776 -1.5865073 -0.75099707 5.186123 -1.741195 1.481178 -1.2325119 -4.0330424 -6.143108 -1.2129042 -0.34965992 -3.5541742 -6.663685 -3.1730764 4.934248 0.7250365 -2.6682074 -5.262065 -2.6065018 6.0832324 -2.4760265 -2.4859302 -3.4149232 -0.14142032 7.547852 -5.994142 3.1260972 4.5952916 2.7655659 5.6229477 1.6393234 -1.8272641 -2.9863825 -0.7230338 6.184739 -7.112004 8.27896 6.1277404 -0.93637073 5.5175962 6.0877194 2.2319205 -10.034358 5.4796042 7.4573674 1.8088692 -0.83971876 -1.1159594 5.657654 5.5156255 -0.056809127 -1.3681121 1.9562317 5.1527243 6.725784 -7.4820323 -2.7915697 6.3166075 -6.470313 3.8544676 4.815188 -2.8869307 -5.27111 1.4366106 -0.19774233 -0.85536295 6.347289 3.2593641 5.3157473 -5.6610475 -8.317325 -2.5377164 -5.065845 -3.8919187 0.9312947 -6.6093516 10.235528 4.9767876 -7.763384 -3.5945637 -2.3564699 -0.5097299 5.7864294 0.92575574 2.0616653 -1.9138954 2.7682335 5.1495056 -5.2603455 -0.87131876 6.3104887 -0.2621652 -5.5557375 0.9795643 5.578237 0.14668205 -5.140773 1.0444158 -1.5972204 3.050049 9.651046 0.1118948 0.71473897 -1.4807043 -5.4594774 0.4305475 5.7115088 1.3036315 1.1837628 1.22035 -0.23228359 -6.5563436 2.168995 6.122938 0.19274355 1.9994291 3.840068 0.118739694 4.2783732 6.001547 1.3946724 3.568217 1.8007017 -1.5084049 5.610423 2.3508155 -3.989603 -2.5083425 -0.8475982 -2.9588304 5.1201854 -3.046899 -6.979841 -2.3404083 -5.9404345 -0.45383948 0.61438715 0.7233397 -1.5207585 1.3272563 -0.8739369 3.570909 -0.42685103 -3.9222252 0.95427084 4.096078 0.80647725 1.6028433 -0.10063173 -2.4322631 1.0320219 -3.8677402 -4.6172266 0.5744029 -3.5982192 -4.1366243 3.1172085 2.2275584 -6.86454 -0.25796953 7.9862256 5.235372 3.5473726 1.307026 -4.1168838 2.9722931 7.2764034 -5.7371135 0.14667073 -5.3169937 -3.3714728 -3.0143187 -5.7124996 -0.95516425 -7.2231054 -2.3374658 0.116490535 -0.26203334 3.8733566 1.5233266 -0.69633114 -0.096133225 1.4390879 7.048656 8.488937 -5.892208 -1.5543563 0.015872456 -4.2880816 -0.3480593 -8.688411 -2.505819 -2.080684 2.6100879 2.7671444 -4.5354896 -0.44055516 -0.7250419 3.7127008 -0.7780218 5.343371 -1.0818729 9.079866 -2.011941 -0.49960303 -9.381366 3.4612794 -1.6782827 2.9416416 6.774217	N-[4-(1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl)benzoyl]-beta-alanine is a benzenedicarboxamide in which one nitrogen forms the beta-nitogen of beta-alanine and the other is the N of 2,3,3a,4,7,7a-hexahydro-1H-isoindole. It derives from a terephthalamide and a beta-alanine.
72715818	7.4628673 12.323395 5.351136 -13.009704 2.053734 -11.246546 -7.249165 10.956224 -9.87015 8.664135 15.641796 -13.392308 3.8000145 -4.713266 -2.4207675 -8.917923 0.45284843 12.05516 -18.627459 -0.10070986 -9.6937065 -5.885205 -0.0846363 -21.790733 -7.6729355 12.369846 0.5296709 17.255981 -12.027666 -11.308561 0.608945 -10.0182295 -3.9315927 10.076318 16.70934 11.365983 -6.7662525 24.870567 -3.182141 12.18673 -4.816761 -15.757058 -2.740046 -7.2485924 -18.953712 1.9041741 -2.3337836 5.628241 -3.6615205 9.587191 17.216778 7.092016 12.585254 10.920884 10.236245 -14.049671 1.6723164 -3.2479875 -2.000424 -6.7595296 -1.9063591 -20.01981 1.1616993 23.686327 10.713631 2.5536494 1.0375345 -3.1617064 10.431205 -6.376456 0.93520355 -1.8169289 -10.841539 9.959274 -4.4326396 2.2505608 -5.970592 12.563229 4.5100255 3.9726217 -11.395816 -3.7150307 0.6262442 12.727869 3.460295 -0.31466642 7.3984113 7.272288 23.071985 -12.793493 4.5616946 10.573967 12.37193 -3.6254532 -1.9871904 -1.4593209 6.820533 -1.2615246 11.386777 12.095527 11.403026 8.294514 -10.114852 -2.082279 -19.171719 8.118946 3.2688594 -0.5156775 8.134421 17.974913 -9.595047 7.0740075 -16.673864 -3.4209967 3.4194329 2.5288591 -6.603898 6.401007 12.951632 15.926681 24.759907 4.4213004 -11.563231 -1.0134495 10.58705 -31.009825 16.452978 23.32546 1.851353 15.873222 21.332693 -12.8325205 -8.888403 9.151269 15.782522 -4.438583 10.072926 4.9548597 25.202044 2.7749553 -10.701064 1.1751243 -0.073408276 9.045152 21.315601 -29.747498 -7.4096775 22.440643 -16.071402 2.2098417 5.787846 0.83867466 -15.658911 2.9341927 -8.250201 7.4158616 10.427527 21.07513 29.108913 -3.1482644 -20.709259 6.442564 -10.917446 -13.789499 15.207121 0.015286916 11.377095 17.936203 -12.304221 13.825564 9.373398 17.222084 -2.228578 2.4239008 -4.6703296 -1.4663444 26.67563 9.271896 -17.874336 -21.41618 1.699509 3.9668264 -9.359118 1.5877138 12.491164 7.4332113 -3.672776 1.0657611 10.221146 15.555039 3.5754666 26.161264 -2.6181245 -1.3402547 -1.4835857 2.7112749 5.9433002 11.974613 7.2320194 3.6277854 -14.134928 -1.6486043 7.7559214 7.6672373 5.1833477 -11.365407 2.1118138 0.08774719 2.9138415 3.404234 -9.518407 -1.3501562 10.000925 -17.369305 0.3647963 -3.0455432 -8.972613 -4.7787123 19.603952 -5.475387 -7.8763037 12.264119 -11.845334 9.845056 -33.928944 3.994659 -10.287759 -0.005398698 -12.267715 11.685386 3.1782384 6.1057005 -8.961951 -10.54376 3.2965121 1.2785739 24.103857 -2.55681 -9.725667 -1.3928176 -1.1207441 -4.0954375 6.068898 -6.385711 6.6691747 6.538985 2.9049273 -2.4196403 -5.828558 16.428352 12.505414 -1.8506124 -2.1604664 1.3966593 4.4772854 -5.631045 12.572672 -14.362087 -12.756028 -8.285969 5.588238 -10.175443 -0.8003502 -8.98469 11.868222 -0.71321404 1.5481597 -11.031061 14.709414 -7.166407 -9.58939 -5.2149763 4.9501104 3.2829883 3.1591809 23.93846 -6.1597 -10.140463 14.246208 -6.66836 -8.098742 -0.9696837 -8.67599 -3.390684 16.451994 8.702841 4.471127 -6.9369135 11.558175 10.536638 16.454931 5.3185434 11.807015 -1.9951363 9.111075 -11.158856 7.5856304 0.91625977 6.9975924 10.152729	1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-linoleoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate.
56927983	-4.1269217 9.0196705 4.3096185 0.14964838 1.3074136 -28.634033 2.8864887 0.06652728 16.121374 6.1850305 1.0854454 -8.038575 -12.684631 9.197454 8.218952 -5.0501294 5.7180004 -11.388098 -32.892765 15.695454 -9.341951 -19.754965 -14.260367 -7.2304745 -11.400591 2.0257976 2.833279 8.731233 -0.08852964 -7.4885073 1.8351187 -2.170015 3.7477598 12.965384 21.185194 1.3473098 -7.5384426 14.343253 2.7105975 -0.92407215 -14.305361 5.8421288 -1.5041986 2.7848558 -5.4749637 0.24158986 0.38360113 7.8203974 -2.4566355 28.345448 9.292449 -2.6019943 14.484743 3.658701 18.772148 1.6178629 -7.0519614 13.112191 -5.380945 -4.051419 7.0565667 -9.540443 0.9714248 6.9991236 -10.11413 0.3079793 6.3066254 5.277222 -0.2329994 -9.297331 2.5226927 4.7131143 -12.005907 5.531257 -0.18974659 -9.544634 -23.279497 16.457666 0.5430225 5.007013 -10.237208 -10.404507 -7.379717 4.5454593 6.3815722 -3.3067787 9.636628 4.441617 11.1264 -4.1817117 -1.4590131 -0.8946516 -1.9467552 5.421525 -2.0204535 -5.9764028 14.081841 2.0246797 -0.28317672 -3.7098389 9.795073 -0.21691269 -19.322968 0.3619081 11.701696 5.1434584 -2.2471685 0.8619408 3.0776958 6.19249 -12.827561 7.9690475 5.820711 -3.5266583 18.575708 -11.294593 -4.992924 7.645849 12.30105 12.827076 13.4821825 4.068683 -16.19035 -7.222425 9.778259 -24.772776 22.418522 9.572822 -15.691544 11.067395 0.6484987 4.741637 -15.256231 22.051659 26.983044 5.506878 9.062775 -5.183885 19.810587 17.772478 -11.4331045 -0.21640198 4.673348 4.727505 30.640491 -9.162477 -11.358178 21.480448 -15.513184 2.233189 12.87011 3.436021 -10.324113 3.4440238 0.28049064 8.347894 23.886871 11.983197 25.652237 -4.9383245 -23.315493 1.3226703 -13.01846 0.6997198 7.453596 -4.0333076 36.58285 9.490965 -15.195459 -1.018091 12.307439 15.271825 11.7978115 -3.129456 -4.4496098 2.0196192 18.88931 17.725634 -3.7575853 -2.3365223 -14.014381 5.7648196 -13.436996 0.50510657 2.409913 -2.9392495 4.403866 -10.442798 4.9338408 -1.2679176 9.770327 8.277883 4.867989 9.856081 1.0852793 8.178975 4.1067395 1.9513543 1.8895326 2.3719165 -0.7026851 -4.672345 8.9558735 18.037453 7.85933 0.24228841 -3.1034381 0.81740713 -0.062158637 11.884045 1.4363493 -3.3974075 -10.541561 -4.471911 -5.8030562 10.998308 -2.6095567 -1.0901587 5.4446416 -8.453548 -4.6097665 -1.250206 -2.961885 12.946338 -4.997894 -13.910234 -12.579319 5.544606 6.7787523 6.820777 0.46699232 5.525443 3.7644286 2.9926476 -3.4188263 1.6309227 15.451921 -0.92189205 -19.840765 -8.536218 -4.41833 -2.431551 -1.0152485 -2.3268611 9.80415 3.4950964 4.17456 -10.756053 -4.4088697 -3.229743 3.9973197 5.5166793 -7.6192694 7.3936725 6.8339 10.773577 0.019746646 -19.44648 -8.457726 4.4962325 -8.340295 -8.782984 4.4523253 -1.1176229 2.3888562 -7.04194 9.233364 7.7941027 11.961889 -1.076484 1.518985 -0.11952079 1.4483206 3.3034704 21.442476 18.058006 -1.8150153 -9.709845 11.042749 7.239028 -0.7765771 -4.511505 2.1711144 2.3309064 15.130889 -13.393488 -5.5759125 -5.6781406 17.586964 5.2677884 8.723689 -9.71104 23.902521 -2.6939943 5.230069 -19.312672 -3.8964777 -4.936838 12.580385 5.7469497	Beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp is an amino trisaccharide comprised of an N-acetylated glucosamine residue, sulfated on O-6, between two galactosyl residues. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite. It is an amino trisaccharide and an oligosaccharide sulfate.
101712280	2.2526243 2.1383626 -1.1279986 -1.2138054 -3.5914855 -2.7007368 -2.5710464 -1.735881 1.7589805 4.5529785 3.8159814 -3.9918995 -2.605293 6.8651094 1.311336 -0.12858157 6.0220494 -2.5653565 -7.0013046 2.893299 -3.5220265 -6.295839 -6.3290806 0.85204715 -6.363713 1.6022527 -0.6660594 9.4995575 0.2505911 -4.423394 2.695859 0.058113635 -2.2957382 4.315986 8.91332 -1.0416878 -1.2353842 2.8598778 -4.0888553 -1.1582674 -3.7850275 2.4389105 6.591509 -2.8034651 -1.5363474 -3.0393896 1.2211175 -0.4983186 -0.52209723 4.5941367 4.035756 -4.009719 2.7185545 -0.6219856 2.2638042 5.278303 -1.1362579 5.3719435 -1.2323371 -0.3805578 4.0779986 -5.6522856 -1.1321144 10.269264 -2.5813034 -2.1148038 2.9823346 3.4303262 1.5379906 -3.138908 -4.9570355 2.1485362 -5.391945 -1.2205187 3.1714816 -2.052179 -1.2679554 7.9695673 2.1021214 3.9180303 -2.3055468 0.45031083 -0.256981 5.140588 1.0635027 -4.5589137 3.604242 -3.2340412 8.561659 -3.283741 2.2785425 -1.1039093 -2.831011 0.6449106 -2.2704058 4.418846 -1.230709 3.3761964 -2.027489 -1.4691745 1.6674838 -6.846285 -4.8993506 1.2922657 5.429378 3.1582706 -3.2606223 -4.803632 -3.6828024 4.543871 -3.6100578 1.7437103 1.198317 -1.5163267 6.5681777 -3.6752644 -0.0020748451 -0.43606886 3.5252082 5.289657 0.8038109 3.3172634 -2.8078728 0.15163445 4.973937 -8.879036 7.0989847 2.147291 -2.5174408 4.969574 1.9418213 0.8016029 -7.8122244 2.7734532 6.603562 2.1242616 2.9622695 2.876213 6.341902 4.3877406 -4.127441 -0.5700009 -1.2642971 1.7828548 0.007391721 -3.9552677 -4.4283857 3.6574645 -3.9175165 -1.5044649 -3.8304842 -0.9452988 -5.8518076 3.2845783 3.5580823 -1.7251986 3.0215294 3.0357437 4.243381 -3.6339095 -3.5504067 0.61468965 -3.6425474 -3.0483503 -6.622504 0.26644748 8.115087 2.53673 -3.8513236 -2.4380782 0.47013196 4.723674 0.4032955 0.7364188 -4.138703 -2.7278125 0.14549401 5.813018 -2.2975943 0.5196464 -4.107381 3.3445675 -5.0796766 0.036849763 3.0044975 -0.61518264 -2.200306 1.1828138 1.6780474 1.4688799 4.3002625 3.515954 1.3502407 -3.915746 3.7716904 -0.010566175 4.932508 -0.2586681 2.1871097 3.2683742 2.2321713 2.2897136 2.905166 6.4755573 3.487967 2.1575422 3.4013553 -0.7052192 0.9906689 3.213298 0.99513847 -3.2403343 -4.4215918 -5.099613 0.34354076 2.1921597 1.8812336 -0.87742895 0.465622 1.591052 2.3092828 -5.1324525 -1.77733 0.32073104 -0.79976255 -5.1150236 -3.1365669 0.86878836 0.28077233 5.220178 0.80151856 -0.42970046 2.7050571 -0.51899374 2.1841893 1.1573054 2.2149436 0.39466405 -2.5275216 -6.2646585 -3.7504096 0.38217127 -2.5032034 1.684504 -2.346397 -1.0645177 -2.1025064 2.2492688 -2.823329 -4.531153 2.162345 0.021240875 -1.1159766 2.730653 0.7331581 5.1928368 1.9019012 -2.3613887 0.7033107 2.3680043 -5.0766163 2.0174406 -3.1614647 -0.012774855 -2.4647532 -1.9462589 1.2760106 -0.80095863 3.4833233 -0.27337632 -0.51792526 -3.5969117 -3.1848514 3.682881 5.5534663 -0.26758033 -0.0050644875 0.7832705 -2.0365176 -3.8779209 -7.0602093 -2.1486387 -0.85422575 2.4729066 0.77080154 -4.524428 -8.811368 -1.0167572 7.0323844 3.1976388 1.9256711 -1.9470403 9.332345 -0.6781813 -3.6924484 -9.373236 -0.011080325 -1.7897383 0.7709304 4.41215	(-)-homalomenol D is an organic heterotricyclic compound and sesquiterpenoid that is 11-oxatricyclo[5.3.1.0(2,6)]undecan-8-ol which is substituted by methyl groups at positions 2 and 8, and by an isopropyl group at position 5. The absolute stereochemistry is not known; it is either 1R,2R,5S,6S,7R,8R (as shown), or the enantiomer. It is an organic heterotricyclic compound, a sesquiterpenoid, a tertiary alcohol and a cyclic ether.
21626422	2.0544627 2.0420833 -0.26710472 0.0478297 -6.5105143 -3.8315957 -1.2876856 -0.20511192 5.0101066 5.4897833 4.0319953 -0.97221714 -1.7075187 6.911965 1.6966585 -1.1088488 10.973991 -1.0497115 -10.267931 2.4070585 -1.2998531 -9.58001 -7.092901 0.07811579 -7.561544 -0.3748247 0.34752047 8.893719 0.06537336 -3.9429011 3.200802 -1.8917221 1.693332 6.6380787 8.627602 -0.8088173 1.686793 3.9598336 -3.3769288 -1.772938 -4.4384503 4.0691075 6.855482 -4.4428167 -0.8126926 -4.139502 1.7801814 -1.0010021 -2.4983618 4.5138183 5.7950945 -4.5639806 5.7982216 0.12553026 3.747296 8.294645 -3.399107 4.871111 -1.4599364 -0.43342537 6.962664 -5.978288 -1.9651357 12.927901 -2.6090727 -2.8094141 5.8238354 4.3245835 2.5512528 -3.108422 -5.234366 0.8714411 -5.672403 2.5414672 4.1272416 0.80211854 -3.3674026 8.667625 2.321751 4.459918 -3.238232 0.6356046 2.7422593 5.922747 0.57129264 -5.0783076 4.576555 -2.6234758 7.88517 -2.638485 1.4895139 -0.32643938 -2.0389893 0.75362384 -3.9269905 3.3686976 2.7738369 4.235262 -1.239033 -1.6317351 2.8709383 -4.42778 -4.6196446 0.7921054 6.421829 4.11812 -1.3759956 -3.4240088 -1.3862188 5.2552767 -3.9759097 2.1046672 0.92092156 -3.6190288 7.3887587 -2.9877741 -2.23414 -0.68067914 5.7801003 5.397487 -0.24035862 2.080737 -4.001631 -1.492912 4.8040023 -10.643449 7.4583178 3.4220362 -3.219213 8.176424 -0.20826767 0.7910589 -8.347131 4.9620705 11.258048 2.3621922 3.016965 2.3643808 6.7778473 6.284904 -2.6956232 -1.3087119 1.1794617 2.479282 3.7223063 -5.974094 -5.874213 5.414312 -5.910552 -2.3951702 -1.1494492 -0.7192781 -6.920388 4.515241 2.1764042 0.4624883 3.693711 3.2092204 4.7980714 -3.8096347 -3.9826825 0.8932742 -4.4364114 -2.397414 -5.1020947 1.1007597 13.185172 5.891283 -8.193013 -4.8783474 3.042767 6.087713 2.6227436 -0.45697746 -3.2220747 -3.226842 2.9534054 5.9732966 -1.7148736 3.531458 -4.033873 0.5134047 -7.170305 0.22203475 1.4679246 -0.39946437 -2.5900311 1.6289643 1.9766482 -0.8026451 3.9759626 0.9680425 0.54823416 -0.7523333 6.2549124 2.4604077 4.944216 -2.4304547 2.6104734 3.460329 0.8442937 0.7119697 2.0792015 7.5045366 1.9537997 1.5991807 3.1881585 -2.1699228 2.482166 3.1245222 3.7059407 -1.7158518 -3.883932 -6.080075 0.21282217 3.3941844 1.1132085 0.8041124 1.8493912 3.0488582 2.556464 -7.382757 -2.0952396 1.2731413 -3.2664425 -6.304546 -3.061755 0.9346138 3.1829362 3.4216266 1.6372082 1.984934 3.8927162 1.5533903 0.34023806 0.7722248 1.7371464 1.5511215 -4.3228 -7.1258535 -1.677678 -1.1696508 -5.48276 1.0513705 -0.098818295 -0.8459356 -0.31292123 0.013434377 -5.3060355 -5.3095403 4.276976 3.0890338 -0.20066825 4.1675053 -0.48847798 5.151202 0.79437137 -3.988107 -0.5407323 2.5841725 -6.5619264 1.6505857 -1.8401005 -0.13950638 -2.0183735 -4.3366838 1.8766193 -0.6319808 5.0271597 -0.11199105 1.2980148 -3.752979 -1.7543837 4.500509 7.7775755 0.36170313 -1.2215794 4.508879 -2.4769878 -0.11191794 -9.199211 -2.7251382 -3.8690128 4.377402 2.3312988 -5.482791 -10.109858 -2.085889 8.408449 3.9376588 4.667096 -3.104994 13.73289 0.4128132 -2.6599827 -11.022408 2.2589316 -0.8379338 2.0550196 4.8575373	Coriatin is a sesquiterpene lactone containing two epoxide groups and two tertiary hydroxy groups that has been isolated from the roots of Coriaria nepalensis. It has a role as a plant metabolite. It is a tertiary alcohol, a diol, a sesquiterpene lactone, an organic heterotetracyclic compound, a spiro-epoxide and a bridged compound.
9032	-0.30044514 -0.2536813 0.19241346 0.47855866 -0.13089675 0.18953931 -0.5608936 -0.49011174 -0.031751223 0.56533396 0.5284383 -0.36880416 0.4733318 -0.24455379 -0.07002646 -0.63369244 0.49565318 0.1248927 -1.124934 0.23996666 0.74178624 0.62137294 -0.5627122 -0.075402886 -0.16992763 -0.0530601 -0.6269042 -0.034593284 -0.07702017 -0.55259216 0.24080265 -0.3312319 0.18638979 0.4587808 0.67152095 -0.7538844 -0.1279871 0.5891744 0.7801833 -0.06850427 -0.31381038 -0.5370617 -0.5663638 -0.010673091 -0.1426673 -0.06417611 0.38515562 -0.6174221 -0.95939434 -0.8286195 1.1926274 -0.26252642 0.43802404 0.6927957 -0.10693818 0.5145998 -0.19084689 0.27248037 -0.2613454 -0.6258414 0.32731336 -0.4785988 -0.2603318 0.5683877 0.06641316 0.15077053 0.1212357 0.176686 -0.5303923 0.517387 0.26167953 0.11606558 -1.3038133 -0.40635848 -1.005452 -0.03448497 -0.113421395 -0.6254172 0.81720066 0.92775124 0.2656604 0.12289506 -0.9342065 1.396462 -0.6397655 -0.69272673 0.0701924 0.25013727 0.30432707 0.77282476 -0.50278765 -0.6252115 -0.4196629 -0.09009993 -0.45267016 -0.020437568 0.60636294 -0.42154205 -0.23650767 0.44942075 1.5520618 -0.13640037 -0.4194724 0.47669765 -0.21763197 0.34035146 0.8732424 0.5791273 0.026483672 0.63411105 0.081992835 0.6459347 0.3376318 -0.6293429 0.6577965 0.29003564 -0.095908895 -0.5129697 0.005984314 0.25664005 0.6341465 -1.0092143 0.019198801 0.19690228 0.008142486 -0.35341457 0.8622725 -0.2980277 0.08869714 0.5059358 -0.30514163 -0.6824657 -0.19982702 -0.12618032 0.47574535 -0.2549602 0.38956103 -0.43601876 0.38548198 0.12236392 -0.25736594 0.15168482 1.3008387 -0.069373466 0.6049766 -0.2403149 -0.88366795 0.8832337 -0.70839536 -0.13559687 -0.28274003 -0.22955897 -0.32237417 0.34803903 0.40210754 0.3910132 -0.024665765 0.20692208 -0.3533925 0.59262663 0.39840472 0.08129245 0.28686482 0.53244317 0.5870224 -0.57444483 1.116515 0.6507097 0.28660908 -0.48210856 -0.6027937 -0.07814143 0.5799897 -0.86346793 0.63289005 -0.30517024 0.6622673 -0.400481 -0.3607865 -0.43782333 -0.11518635 -0.060883652 0.27011877 -1.1671796 0.29916435 -0.12290199 -1.5474436 0.08743815 0.9425292 -0.14361095 1.5550473 0.3295511 -0.54371923 0.22321054 -0.45273304 0.2570145 0.927032 -0.3812158 1.1475317 0.09329246 0.2901324 -0.37539855 0.61471534 0.6436256 -0.1708132 -0.9177897 0.09187448 -0.09215137 0.5822897 0.188097 -0.797174 1.434591 0.39087 -0.33904612 1.180244 0.30734375 -0.5342826 1.0561428 0.6725744 0.4177585 0.87491226 -0.86816645 0.0046204776 -0.09259246 -0.5646989 -0.10351954 -0.12115024 -0.97620684 0.7822094 0.6012118 0.02904389 1.2460914 -0.16040678 0.39747542 0.0605931 0.30748892 -0.5279562 0.17336106 -0.55968297 -0.20018321 1.1228195 -0.93584955 -0.5774404 -0.0540168 -0.37969327 -0.39288682 0.51055485 0.08415036 -0.89033616 0.386885 0.010814969 0.6024625 1.2324703 1.1514051 0.14139637 0.4850044 0.3370244 -1.3714116 0.70761085 -0.48779407 -0.09065709 -0.23777927 -0.20770636 -1.0129122 -0.0023744255 -0.66452754 0.96784866 0.8635165 0.83333105 -0.25783986 0.5516086 -0.17022553 0.624242 2.0895789 0.9280659 -0.42190713 0.7668793 1.8704048 -0.5742416 -0.22735453 -0.6654242 -1.1376548 -1.903398 -0.10111859 0.6596073 -0.32084805 -0.5632259 0.14734025 -0.06006578 0.38122648 1.5698783 -0.0070732273 0.6534459 -0.25801113 0.36944792 -0.6608117 -0.43222424 0.94163084 1.8685474 0.0680784	Potassium cyanide is a cyanide salt containing equal numbers of potassium cations and cyanide anions. It has a role as an EC 1.9.3.1 (cytochrome c oxidase) inhibitor, an EC 1.15.1.1 (superoxide dismutase) inhibitor and a neurotoxin. It is a cyanide salt, a one-carbon compound and a potassium salt.
56665038	4.0936713 6.649723 -1.4375979 -6.239038 -10.278323 -13.05039 -10.380627 -0.47873905 6.109871 8.309276 12.235606 -4.987081 2.6426563 8.872674 2.5804713 -1.3205731 11.523707 -1.039043 -17.437569 4.7666883 -0.19160673 -15.595314 -11.98689 -3.892272 -11.788707 -5.6123295 1.2287427 21.492643 -0.31249288 -9.392683 3.1554904 -5.0105853 -3.5064876 6.520192 14.481164 0.30959758 0.25005507 9.773389 1.8384775 -2.5428233 -4.758005 8.75173 9.6234665 -8.954792 -2.6842904 -8.798432 -1.0204984 -0.0503743 -0.9322052 8.366202 14.438896 -7.8963456 5.816997 2.8185656 6.7032933 4.173978 -4.4870844 3.6006238 -3.3861046 -1.6818095 5.122589 -7.71691 -3.1144524 19.350077 -6.3639574 4.0550017 8.610307 0.83963376 8.680594 -0.3067822 -3.3828526 5.2323446 -13.351172 2.8676095 -0.04572306 -1.340069 -14.221073 16.651415 4.7095814 10.534434 -10.79711 -1.9462548 1.6256402 12.258114 1.9908878 -11.154636 6.3414655 -4.3362374 21.564463 -5.600687 -0.052666046 0.048437357 -1.9912362 4.5124936 -8.420743 2.4890614 7.0247707 1.3905483 -2.7884223 -6.192863 7.513072 -10.831104 -12.47917 -4.9310966 3.0403254 5.661091 -4.2307057 -14.975868 -4.816994 12.9811125 -5.396128 -0.100251034 -3.2828856 -2.0999806 11.791439 -4.9631567 -2.7901332 4.8666086 9.031768 9.609134 1.608818 1.4423323 -1.0929276 -2.068225 7.426185 -20.792107 18.301868 9.948035 -1.6771886 12.025172 6.308647 3.9336684 -16.766985 11.673237 17.453686 5.3408923 2.7777846 5.2207847 17.815582 12.270589 -2.8671176 0.0033126324 -4.9656887 3.8683572 6.755182 -19.81106 -5.7288766 8.003559 -8.516588 -3.0077205 -5.0319686 2.1605852 -14.105899 5.615348 7.5637145 0.21235825 9.31045 9.741941 14.496791 -7.6424565 -15.25593 4.031979 -3.4781218 -10.601711 -7.2823644 -3.3652313 20.339548 11.336716 -17.333412 0.4938656 5.938582 13.944131 1.2912747 7.4544616 -8.405308 -5.501791 6.6710143 12.461697 -5.048272 -3.3396451 -2.7478888 3.763735 -15.75538 -0.7425301 2.161874 0.50855446 -11.095046 5.886321 2.6912246 2.6778073 9.672619 10.137318 4.559494 -3.3708453 7.4032574 -1.7821312 14.200974 -0.47040957 2.5305536 7.410024 -2.524395 0.8165282 2.8079977 13.174719 2.9820662 2.3754377 9.571146 0.866076 5.9415903 8.165675 1.3082242 -4.6553264 -1.7532728 -11.6611595 1.0100528 5.9281893 -1.5205917 -4.2525916 4.3303423 6.97627 3.9240782 -0.56802714 -7.7966313 4.6309366 -5.7632947 -3.6076803 -4.1323886 5.270802 2.0081844 7.260201 4.0450497 4.8726463 3.2654977 -5.667766 4.70157 6.552151 4.299554 -1.8764819 -9.863874 -9.087758 -4.3808217 4.6273613 -6.214598 1.0249963 -3.4482515 -6.505386 -0.5821805 2.93078 -9.190465 -7.6006665 4.9936604 2.0681038 -3.0223947 1.1263686 -0.82003486 5.2287645 1.1859711 -4.638426 2.5871253 2.129171 -5.472556 -3.2020032 -2.8472748 -2.7689652 -3.850156 -1.4294866 -1.4250813 1.2206455 6.0699453 -4.1035895 -0.84814095 -5.894276 0.5654212 11.288935 9.812522 -1.8555815 -4.15697 -0.17994091 -3.4573178 -2.0159354 -15.698914 -1.1806662 -3.8317866 5.1745553 1.4536352 -5.246282 -6.397038 -3.7973316 7.4765387 4.150206 10.020281 1.5678996 15.908578 -0.08135845 -2.4072425 -19.770153 1.9222484 -3.129173 2.5706065 10.05229	Ajuganipponin A is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.
441445	0.6022355 5.1778426 -1.8912624 -4.167868 -1.2354815 -5.5385723 -0.7872985 3.5618777 -2.7198925 2.6927776 1.791071 -6.0115633 0.24099267 0.5756713 -2.4336054 -2.497324 2.80806 -0.8838935 -7.2434335 4.3650413 -5.5541954 -5.9603395 -4.5888157 -5.0157013 -2.7392056 2.0792708 2.2159085 3.8491905 -2.72118 -4.5562415 -0.047085837 -3.1145012 1.3455622 5.286655 3.6461067 1.8373549 -2.0151188 4.41898 -0.55269 5.722754 -2.458282 -0.30136192 1.0640717 -0.8134377 -6.3606205 -1.6073517 -0.86709887 1.6202784 -2.770788 4.3004932 4.314603 1.2351713 1.0523573 4.2056384 3.1983376 1.827514 1.551744 1.8685384 0.51317656 -1.7650647 -0.15709563 -3.4914002 2.9343953 6.2971883 -3.467064 2.871618 4.345491 2.5929687 1.4575568 0.9174017 1.8357506 3.8333366 -4.3401117 -0.9002937 -1.3612365 -1.990462 -3.3047802 2.5095801 1.468254 4.9745264 -6.361372 -3.2921479 -1.278488 5.34772 3.8876066 -3.711988 -0.70597386 2.1677127 5.681777 -1.1506925 -0.14861128 1.838007 -1.6076187 4.350492 -2.1827838 1.588382 0.29367578 -1.5052538 -3.1690066 1.0429792 2.8832126 0.27696562 -4.721038 -2.592465 -0.042596824 -0.2556712 -2.9554758 -0.5465216 -1.121686 3.7211852 -3.3501687 -2.3382714 -3.3563848 1.1559066 0.46376827 -2.4209273 1.3199065 1.8121524 3.5278149 4.633322 0.7681901 1.0035948 -4.798487 -1.9724357 2.9465878 -4.236128 6.8236217 5.786578 -1.9287145 1.521949 6.1523695 0.19851373 -5.0250387 3.819315 6.5029955 -1.0507574 -0.8429428 1.4154764 9.927303 0.51366913 -1.0681194 -1.3234434 1.5265834 5.8488355 7.189699 -6.6441846 -2.9346886 4.975883 -4.955571 1.1217288 0.65142304 -1.0420778 -5.7745547 2.7866783 1.0125788 0.12580988 6.8099914 4.383799 4.6698427 -2.1029508 -7.153857 1.4168627 -2.902015 -4.618726 -0.76366585 -4.891513 8.462016 3.5267274 -2.959224 -0.6541254 -2.386468 3.6904094 1.8755995 -0.2849278 -0.55243206 -2.8374205 8.874207 6.314325 -5.7398705 -5.8168607 4.505922 -1.3254423 -4.9086585 1.9178143 6.5624237 2.5442913 -3.534887 -0.43734032 4.3597927 4.1284866 6.472338 5.874992 2.2289379 -4.409132 -3.406354 1.882979 3.1562006 3.0012574 2.4534123 -0.7626905 -4.2660947 -2.8955636 2.7473207 4.242235 -0.34210175 -2.5091982 3.0245492 0.17970103 3.2474172 3.0989056 1.9470291 1.1269052 -0.033846773 -2.6181393 3.546848 1.6253308 -5.0712504 -3.2254484 4.248898 0.32983947 0.015345156 2.956492 -4.050454 3.6880572 -9.07981 -0.53270245 -4.0894523 1.8080184 -5.6603565 4.080314 0.3663739 1.6492594 -3.362688 -2.8089452 1.5649137 2.5912547 4.4352627 0.000573311 -1.6674745 -2.290935 1.0484152 -1.169554 -1.1394877 -1.0548844 1.0928473 -3.7302701 -0.40357727 -1.5321643 -2.8859866 0.3394637 5.869265 3.4301834 -2.2870796 3.1527905 -1.3576355 0.96148986 6.89289 -4.9882727 0.50527394 -0.6473848 -0.5701743 -4.6411796 -1.3078376 -1.8532162 -1.036899 -0.2852574 4.1903276 0.5791545 5.1375875 -3.0746768 -3.3861701 0.4512473 1.7827137 4.574889 4.067362 -1.0904346 -1.4701651 0.5679541 -1.4958037 -3.0993514 -8.20837 -1.2651923 -0.28910103 0.99459136 4.576135 -3.1692274 -1.5005351 0.419118 5.1069818 -0.08035955 7.2827206 -3.3574746 6.235555 -1.2058375 -2.196623 -6.173724 2.1056232 -1.9901695 3.6777792 4.1909337	(2S,4S)-hypoglycin B is an L-glutamyl amino acid that is (2S,4S)-hypoglycin A in which the amino group has been acylated by the gamma-carboxy group of L-glutamic acid. It has a role as a phytotoxin and a plant metabolite. It is a member of cyclopropanes, an olefinic compound and a 5-L-glutamyl amino acid. It derives from a (2S,4S)-hypoglycin A.
90659307	4.79919 17.308311 6.1201344 -11.165145 -1.7206156 -17.919006 -10.261544 2.3167186 -9.952118 12.498297 19.761417 -12.229192 3.0789254 3.5392175 3.7853637 -7.123912 9.16302 8.801894 -29.456423 7.482449 -4.9198856 -7.5167613 -1.6084108 -18.040379 -12.79055 10.354753 2.7661908 20.935936 -7.9881134 -12.898003 2.0002742 -10.832416 -5.9544473 11.271984 28.726145 11.642747 -4.6984844 22.113922 0.6480316 10.019627 -3.9392045 -14.271377 -4.6410193 -4.5892386 -16.813116 3.253793 -1.8037753 8.003949 -5.203207 18.381033 18.262863 8.564663 16.005198 9.255642 12.726694 -10.158909 -3.4021168 4.4536633 -1.7988257 -7.56395 0.30569366 -20.2292 -0.9812186 23.459843 4.295432 1.6693251 5.0830398 0.46492553 9.454013 -16.463879 5.4581947 -0.0799008 -10.960172 7.148766 -2.357329 2.088633 -12.294309 19.492664 5.7524815 5.6965427 -10.934544 -1.82552 1.2200948 17.880205 6.79586 -0.629069 4.3984327 3.0366771 23.420385 -17.385477 4.661612 5.6859455 13.964972 -3.4590096 -3.6298695 -4.095878 4.798502 2.8921928 5.835265 7.011459 12.273998 2.899134 -14.630112 -1.6224314 -11.796508 10.990377 0.38128072 1.2409761 7.633107 15.88788 -10.287924 5.382249 -16.812796 -8.61154 5.2557087 0.7318706 -14.632702 13.6521435 15.73749 17.470783 27.555258 2.3453002 -2.9736142 -0.994038 17.688053 -40.929096 23.034866 27.268658 -10.399946 21.78988 17.730015 -11.747543 -12.224563 12.2341795 24.173481 -4.025372 8.997464 1.256771 26.902964 12.26851 -11.00592 0.20168872 5.3864684 8.751714 26.179003 -30.035465 -9.992029 24.61954 -20.21168 -0.14541504 4.8593736 -0.63286567 -20.39132 5.6214004 -6.2271495 7.066228 10.620665 21.0587 34.818493 -7.87097 -26.986359 9.159936 -7.86464 -11.020794 18.729298 1.2783426 18.332428 20.940914 -11.5098505 11.660408 7.0574975 17.81826 1.2103305 4.4449887 -2.679282 2.7858114 27.410948 10.969479 -16.069763 -12.69681 -3.3653934 5.74283 -12.235123 0.8778113 13.223103 3.193502 -4.4021096 -4.1563606 9.198276 12.277077 5.653971 23.165035 1.8191211 0.23720247 4.1822877 10.000566 10.573569 9.867212 10.619604 5.9888096 -3.6463597 1.9894265 7.1544404 7.3533506 8.348493 -10.675467 0.20987597 -6.1176543 3.2862778 1.1562989 -7.18995 1.9202282 9.2686825 -18.62338 2.0436144 -0.5358584 -1.7614266 -10.155501 15.958334 -9.604915 -7.5162873 15.390485 -11.534044 11.538576 -31.993126 4.3007655 -17.529364 -0.6469497 -7.826605 11.306926 9.388976 4.823235 -2.5892951 -11.060545 4.3268704 2.317266 25.641996 -4.0435023 -19.394222 -10.718009 -5.5404296 -3.9099784 3.951017 -5.801414 4.587834 8.8155575 -1.6102424 -3.2679703 -7.376178 20.113327 15.730751 3.233876 -5.343048 3.7707224 11.15875 -4.9652524 16.001759 -13.469194 -17.75618 -7.6682 4.526935 -11.655926 -3.9300349 -8.106327 7.825533 -0.5646877 11.210466 -5.6778564 18.342781 -6.4524937 -9.6671715 -4.066206 0.8827238 4.7860327 5.23426 30.915827 -3.5566964 -3.6156907 17.988735 -5.1589284 -10.253732 6.9348807 -5.479363 2.127751 18.376486 10.512811 0.4475135 -11.394834 16.902727 14.104191 11.598671 1.7116551 18.117441 -2.759828 11.0465355 -10.532993 5.155857 -0.7260474 5.7354727 6.6715083	1-(9Z,12Z,15Z)-octadecatrienoyl-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol is a 1,2-diacyl-3-(beta-D-galactosyl)-sn-glycerol in which the 1- and 2- acyl groups are specified as (9Z,12Z,15Z)-octadecatrienoyl and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a plant metabolite. It derives from an all-cis-7,10,13-hexadecatrienoic acid and an alpha-linolenic acid.
53355795	4.39452 8.685768 -0.9793279 -5.147503 -7.9327235 -15.949982 -4.5671725 -0.49781236 6.0811024 13.184902 5.2724686 -10.11499 -4.86989 15.384266 5.0385294 -0.64875674 12.514685 -8.046528 -21.318926 11.701561 -11.768809 -19.348064 -16.184198 -5.635484 -16.057995 3.6593204 2.5781355 21.862007 -0.004165277 -11.313498 2.4390302 -1.1135467 -3.1492386 11.698196 22.258131 -0.86820686 -3.8795817 10.57808 -5.801294 3.0390527 -10.024214 5.5566 11.681019 -1.1036861 -5.9692197 -6.1365414 2.4487317 1.2954402 -2.8262377 16.261715 12.617504 -7.849197 11.112725 0.43958962 12.708189 6.111869 -0.98076624 11.098576 -2.5688462 -0.57638854 7.063296 -12.35163 -1.8635885 18.542692 -9.272437 0.49463975 6.4572177 5.196634 5.2791142 -7.530309 -5.0377192 8.31687 -15.848975 0.88477385 2.4691195 -8.755617 -15.570641 15.263302 4.037385 8.430322 -12.123882 -3.7546859 -3.046431 10.630418 6.909446 -9.294346 8.233281 -4.6556444 17.242868 -5.250054 0.10642967 -0.30778268 -2.901488 5.7823777 -4.338228 3.3570921 5.7125382 2.2893531 -3.2763772 -5.641231 7.601391 -9.753022 -14.41206 -0.17814124 8.072892 6.4471664 -9.493944 -8.904164 -4.09169 11.387288 -11.377711 4.551825 1.3326766 0.4106261 11.22425 -9.659718 -0.8338996 3.499434 12.31058 12.156092 7.692234 4.594812 -6.834951 -3.5381477 8.193027 -23.13111 19.780567 10.199189 -11.231086 10.215319 7.066629 1.4113598 -19.120806 11.063478 19.553505 4.072282 5.1356406 1.3351715 19.198917 13.837193 -11.325138 1.3331827 0.5031166 7.6315885 13.218825 -14.086164 -8.95657 12.737184 -13.634583 2.3426433 -1.6159979 -0.20819998 -14.245963 7.372375 7.490242 -1.6727711 14.4219 11.394867 17.404718 -7.64858 -17.496931 4.5306373 -7.3250313 -5.8751183 -9.196702 -4.1190815 22.158146 8.709531 -12.652022 -2.090024 4.356062 12.49146 2.808133 4.022485 -5.0574903 -4.6118913 7.33237 16.30044 -5.214454 -3.3649092 -5.090866 5.727414 -11.789874 -0.7803438 7.4137483 -2.2243865 -6.1737523 -1.6048313 4.997847 4.433737 11.796735 12.693154 6.174006 -4.002705 3.9899805 2.5964317 9.904258 1.937336 4.796045 6.2758403 2.1452217 -0.18348186 10.920216 17.596521 4.6658297 3.6922317 4.273421 -0.072217196 4.1113276 10.772507 2.3432703 -3.7324355 -10.777369 -9.4539585 -0.26846418 7.5551305 -0.8518801 -2.887083 4.095012 -1.0111406 3.6644335 -3.7656043 -5.286541 6.4413214 -6.454626 -10.504732 -10.577593 5.910255 0.47914463 10.768681 1.0920922 2.455371 4.8744636 -4.028846 5.0210066 4.595149 9.879764 -0.17829385 -7.9396152 -12.534024 -7.254334 0.3630479 -3.4200346 -0.16132796 -0.3841836 0.046295837 -0.8596762 0.90741783 -6.224269 -8.753306 6.448464 3.6061754 -5.3883004 7.22336 3.7267108 12.588894 5.7906137 -12.175868 -0.7455981 5.382596 -10.57893 -1.343262 -5.255292 -3.2940388 -3.768481 -2.0370352 6.62866 0.93839383 11.184185 -2.7144284 -2.980236 -3.9060967 -1.5764779 8.690538 13.722137 1.5450437 -2.2721457 -2.1218314 1.386114 -4.0707603 -13.230463 -2.9068666 0.035105065 2.4763236 5.0837717 -11.869805 -14.301829 -5.03784 14.888348 5.524757 9.06868 -3.6919577 21.323437 -1.4336146 -3.8517773 -22.304995 -0.75252664 -5.605835 5.601277 8.757104	Fruticoside F is a steroid saponin that is ergosta-7,24(28)-diene-21-thioic S-acid attached to an acetyloxy group at position 2, an alpha-L-quinovopyranosyloxy group at position 3 and a methyl group at position 4 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is an acetate ester, a deoxyglucose derivative, a monosaccharide derivative, a steroid ester, a steroid saponin, a monothiocarboxylic acid and a steroid acid.
9543053	0.2995124 1.1698698 1.3735031 -2.7117138 -2.6900485 -4.858212 0.70150346 2.5540178 -0.84893036 2.662329 1.9598666 -2.59689 0.92074 -3.6324956 -0.86719316 -2.2908056 0.7777909 0.051761962 -3.5616434 1.1503615 -1.66945 -6.0863047 -1.7838992 -4.9460654 -1.0465186 1.4108975 2.8097627 4.131871 -1.7509242 -4.3617134 -2.3678916 -3.7691572 0.41462877 1.6030321 1.0555758 3.5111794 -0.66908187 4.610139 1.077077 6.3186893 -1.8764514 0.7373385 0.67601955 -0.45832017 -3.051424 1.6055712 0.07303471 0.21348931 -2.001249 1.9336385 4.825509 0.7233416 1.7489583 3.2592478 3.4168591 0.29666948 0.64133257 -1.3520564 0.63516104 -0.27301803 0.44585967 -1.9892206 0.14900365 1.1374578 -3.0292087 2.1927266 2.3326557 0.6076359 2.278299 0.74770194 3.29488 2.7576282 -4.4961867 0.0083609 -1.8772753 -1.8557382 -4.6727 -0.37400252 0.9991074 1.9785222 -3.409699 -4.2437396 -1.4348869 1.917469 3.4208531 -2.0028207 -1.4799212 2.0997686 0.9995212 -0.12019322 -0.5338105 1.8837159 1.3754308 3.8290968 -1.9004793 0.5666923 2.6725137 -2.5239296 -1.8716612 -1.2158362 2.3109958 -1.252337 -2.8599372 -2.944645 -3.1840122 -1.5421102 -2.3365517 -2.2644613 1.031929 3.7419767 -0.58841586 -0.8768445 -4.8405647 0.760276 1.733479 0.5006126 1.7881209 2.378243 0.6171472 2.8346908 2.0186343 -1.3403755 -0.76230335 -2.4263983 0.17275585 -3.7828054 5.1138363 4.46678 -0.18261652 2.3359356 3.7331398 -0.4699182 -5.0519204 3.9484477 3.4809842 1.1349704 -0.09799286 0.35632813 8.0031395 2.0609758 -0.40620095 -0.7541815 -2.3164768 4.1516347 4.709592 -6.817669 -0.5784191 2.567302 -0.03446892 0.7542413 0.058727697 0.3011719 -3.3265817 -0.8261943 0.5652989 1.2411114 4.444215 1.6627592 4.455377 -1.6043184 -6.544816 1.7339602 -0.24761872 -3.8574479 0.6150049 -3.8596103 3.8696518 3.7220588 -4.4464545 1.7230476 0.16585472 3.1987062 2.545829 1.4566743 0.13123323 -0.42822748 5.3006616 5.1019506 -1.3874303 -4.509421 3.4529302 -1.1062121 -4.6451035 0.84520525 1.1680781 0.47467905 -5.0710635 1.8171824 0.41311824 1.4944553 3.8305528 4.558708 2.6524112 -0.6825118 -2.6006477 0.44400537 3.7603884 2.143454 0.60494965 -0.90480256 -6.0976 -1.5050689 1.0404818 3.0964541 -1.1048281 -2.1060524 2.6317468 1.0439913 1.8844244 2.6498327 0.14537981 -0.58507025 1.5025507 -1.8736341 3.3099692 0.11341126 -3.5249205 -3.1572578 2.8133786 0.8452154 0.39732245 5.8472447 -4.257255 2.7485015 -5.3696485 1.9850658 -0.44768578 2.8456612 -2.8584383 0.823012 1.7606971 2.215839 -3.780058 -2.6169987 1.0766866 0.24841154 2.7367623 -2.0803854 -3.1914096 -1.1459605 2.2700603 1.4160386 -1.5185531 -0.71372414 0.965423 -3.0579526 0.017071724 1.2623695 -2.4298747 0.2158073 4.2639356 1.9810323 -1.5399835 0.35991198 -1.5233961 -0.37825373 3.0770571 -1.3977431 0.72668976 -2.5941396 0.8597145 -5.7046328 0.33080015 -1.7781303 -0.40510875 1.6789542 0.6345401 0.6788727 1.8599958 -3.0287924 -1.8093848 0.98899335 3.8584163 5.0830812 1.4969817 0.16193523 -1.4101175 -1.696857 -1.8068801 -0.3757532 -3.6608713 2.1427314 0.24319445 -1.9069277 0.9385206 -0.68612325 2.285837 -0.24828234 1.7958424 -0.59341675 6.4945216 -0.1347566 1.3416052 -1.6501168 0.26847425 -3.613639 2.04804 -0.19740273 3.4425895 2.930763	2,4,6-trioxoheptanoate is a trioxo monocarboxylic acid anion. It derives from a heptanoate. It is a conjugate base of a 2,4,6-trioxoheptanoic acid.
5318278	-1.506953 4.3244553 0.6548487 -4.7774487 0.55090255 -7.204289 -7.2404194 2.8245342 -5.4997015 4.114565 7.3463774 -6.5473323 3.7711475 7.5938807 4.9438577 -3.0228412 4.165978 2.7885232 -9.097505 4.304694 -3.6723769 -2.643564 0.31430358 -9.091685 -0.96605504 1.1646101 1.0952021 10.396536 -4.0434637 -3.972995 -1.6999544 -2.5841646 1.8607597 3.0982516 2.1318097 5.303094 2.5497081 3.9268389 0.078943625 1.4487209 -1.7087982 0.20463614 2.110927 -5.188207 -3.3716474 -3.0106945 6.135498 -3.6222394 -1.229552 3.9429839 6.9517603 1.2648612 2.991215 3.7396278 -2.0691037 -1.2804008 -3.822551 -4.1091533 -3.1169548 -1.074036 -2.258315 -2.4728167 -2.0721235 5.1381693 1.0307521 0.7168722 -0.9172182 -0.21946183 1.987704 0.7760898 1.7815593 2.2396271 -2.9634361 2.2114778 -2.3341563 -2.099508 -5.545908 7.730007 5.4051023 7.0648303 -0.15873808 -3.4083233 1.5072372 1.102253 -0.35598516 -1.4253665 -0.54336727 -3.0459797 8.827229 -3.0645106 -0.596413 -2.9982166 2.7981489 0.24414916 1.445658 0.23586547 0.17976615 0.010321811 -5.3952913 0.24660471 -0.12545803 -3.0842533 -5.656591 -3.7940605 1.339658 3.363415 0.88095456 -6.2716513 3.6347418 2.064559 -3.032081 -3.5865383 -8.548502 -2.8587706 5.124862 -3.1889057 3.088316 2.1686878 1.4221941 6.590929 4.827877 -0.21056007 -3.2631216 -1.0847014 8.627464 -10.766949 4.9724407 7.674774 -1.5576319 2.4538226 6.5343266 -1.0256895 -7.34147 1.3695445 7.3273153 2.4864035 -2.0837004 -3.4167821 5.6951528 5.1760383 -3.6857674 0.60313773 -0.05920562 4.095788 9.86328 -11.197717 -2.0180833 2.0635915 -7.0450177 3.001471 7.5580316 -5.0408955 -12.294617 1.9615762 -2.8347583 2.352976 3.2873712 2.2463794 5.02822 -7.6120515 -6.09816 1.838303 -1.4855562 -4.4892616 8.063624 -2.065137 8.604079 6.0450525 -3.349303 -1.3545012 0.45953855 2.3678277 4.722837 0.6912733 2.4097807 -3.165682 7.125743 1.0497355 -8.444051 -2.5110364 8.416739 -1.0282207 -7.556241 -1.9372346 6.102063 0.5449978 -6.9977655 2.6676023 -1.2042708 2.7763157 5.9803705 1.1356238 0.39728928 -3.215537 -3.8014846 0.79350156 4.2510476 0.5719082 1.6341225 -0.39947718 -0.76132417 -6.8479047 2.521988 2.4316983 -0.12820973 -1.8519281 0.16035008 -1.7173889 6.107375 2.1153548 -2.3617449 6.4583187 3.3104894 -2.7411196 4.549177 -1.0807918 -3.8905547 1.2727734 2.1084104 -3.7637906 2.463786 -4.144056 -7.3334494 0.16545191 -9.897058 2.0430386 4.585895 -0.77903694 -1.3972028 -2.4035106 2.8484051 8.057863 0.32242265 -3.8837314 -1.8953614 0.2072579 0.30180463 -1.0600709 -0.35436374 -1.6957304 -0.6160073 -3.8383436 -2.0328975 -1.0880381 0.51924396 -1.6899922 1.6848321 -0.5583554 -4.1357784 4.58754 2.742311 5.7412314 2.849701 -0.3688575 -3.2501068 -1.8313992 5.154341 -5.4182944 -1.1169132 -6.7410097 -0.1569441 -4.920159 -6.044274 2.186095 -4.8048825 0.24623302 0.05559343 0.30629218 2.0566492 2.9771173 -0.075205185 -2.536575 1.722244 7.5044847 7.403262 -0.63442814 2.2399123 4.9354725 1.8632567 -1.3339286 -8.643649 -4.539701 -6.245888 4.9767127 5.843735 -0.7932872 5.678751 -1.6071496 6.580592 1.1701353 2.7030718 2.2946436 5.388147 -1.856745 2.5415404 -2.8906543 2.2576072 -0.9243994 1.5701885 5.710856	7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-4E-heptene-3-one is an enone that is 4E-heptene-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an enone and a member of guaiacols.
94485	3.677259 3.9106474 1.773608 -11.142922 4.159255 -6.190034 -2.8507245 10.114856 -8.869147 4.5753927 6.7788777 -13.834023 1.5940621 -6.41622 -3.5735989 -6.6591516 -3.9192967 9.622053 -12.604323 -2.4533954 -8.053458 -4.916915 0.95496964 -22.081556 -2.6080801 13.931034 0.30652827 12.179191 -9.502523 -7.0852957 1.6929305 -7.2824802 0.01674204 9.027319 8.891772 9.316605 -9.728844 23.817537 -3.9116364 12.535836 -4.374032 -15.466788 -0.600211 -2.463425 -16.006895 -0.97672474 -5.306441 5.1987743 -0.8625049 10.170852 10.345103 6.3362293 8.907095 9.6257515 7.020981 -12.603427 2.4666345 -2.8999598 2.524448 -4.4860783 -3.4725943 -17.77649 0.9113251 20.03572 11.235232 0.34814113 -2.9822452 -1.8652873 4.5952463 -3.6419113 -0.8211086 -4.7579246 -5.681291 10.505357 -2.7663152 -0.02342628 0.4211749 8.513022 1.474223 1.2493014 -11.017394 -3.5419688 1.0371618 11.170689 3.454131 -0.29712754 5.1054735 4.762493 18.225773 -9.531454 4.5364656 12.291327 9.639952 -2.2916417 1.9972664 -2.9169197 1.7378535 -0.9970107 8.848214 13.807957 8.494045 8.191601 -7.767089 -0.43324688 -14.849399 9.845377 3.5042007 3.5627697 6.696235 14.576546 -6.6894536 12.116752 -11.983217 -2.6223967 1.8471563 -2.3242054 -0.92719746 5.966883 9.292882 15.925004 18.203022 7.2353983 -12.549503 -1.1358328 5.290029 -22.190577 9.352098 15.560333 3.1026828 8.45588 18.34351 -12.825295 -5.0122004 5.5880685 9.699023 -4.436586 9.003533 5.396671 20.814573 -2.799449 -11.77965 2.8509429 1.0307287 7.7587924 17.286661 -23.655416 -9.759399 17.62443 -12.71125 2.486437 5.9114366 -0.9308957 -9.386488 4.7635765 -10.027455 6.8476734 9.63967 16.736563 22.946611 0.37953782 -14.889751 3.4136162 -9.63293 -11.733518 12.228019 2.9344172 8.601435 15.860856 -6.294287 11.956978 6.4806504 12.921914 -2.6122 1.2287517 -4.026456 -1.306844 21.384472 7.0694313 -21.279335 -21.303425 2.326661 1.9569628 -7.159583 2.144559 12.144334 8.245823 -3.7741938 0.6157435 8.968046 15.573524 4.0944967 19.675375 -6.096517 -0.83016014 -2.0831547 2.6149151 0.3988549 12.047915 9.715157 2.4269078 -12.625377 -1.6533732 5.2590184 5.5710435 2.198839 -14.83461 1.8074753 0.69314593 -0.41257492 0.439343 -7.2270064 -1.149615 9.512723 -16.038303 1.5757636 -3.1421406 -13.217981 -2.842032 14.134735 -6.4314947 -6.0155463 9.391295 -8.784777 7.40658 -29.507683 3.7089946 -7.79577 0.23770921 -11.387695 13.292616 -1.3528804 2.6517835 -10.14685 -6.609802 -0.08184368 1.2461613 18.137312 1.720233 -6.219246 3.4867656 -2.1089175 -6.623919 5.2011685 -3.3704379 4.70331 5.836129 5.600643 -4.853711 -6.919727 11.799425 9.461657 -2.97437 -3.0164907 3.6871483 1.730148 -4.670157 9.215797 -12.848497 -12.166441 -7.9576344 1.613028 -9.533335 -0.6329654 -7.077631 8.413414 -0.9649651 0.8096835 -13.208612 11.948642 -4.7945924 -10.072012 -6.59149 2.7877638 4.6249013 -1.02494 17.692823 -8.047033 -7.436682 11.498645 -8.225792 -9.189636 -2.88121 -4.565187 -5.752418 13.008965 6.404171 2.8638227 0.114645794 10.153489 9.470669 13.5088415 3.6299064 8.370057 1.2866217 5.5494223 -11.55235 10.987015 -1.6530396 7.981964 9.045034	Tetratriacontanoic acid is a straight-chain saturated fatty acid that is tetratriacontane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a metabolite. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a tetratriacontanoate.
102521012	2.1707726 8.368797 4.1498957 -6.5055966 -1.7873276 -8.712067 -5.2072496 2.3718379 -5.914254 7.2062387 11.028866 -7.0742517 1.603305 0.7728467 1.3617892 -3.9499211 4.400711 5.134982 -14.717217 3.525083 -2.6834238 -3.6944084 -1.8550912 -10.083818 -5.058699 5.8047776 1.5229897 12.095305 -3.7511227 -6.988212 1.482504 -6.7191567 -3.820797 5.404301 14.891343 6.211832 -2.8926463 11.766792 -0.46605176 4.122085 -1.1303287 -7.81939 -1.5825279 -3.2045078 -9.2433815 1.592898 -0.8043611 4.6695623 -2.7086003 9.303943 8.667992 3.6923184 8.0759535 4.807238 5.4719267 -6.393942 -0.68631 1.2865635 -1.275046 -4.358756 -0.28455174 -10.265598 0.19481671 13.111235 1.7858623 0.8418727 3.304703 0.3412161 5.4154353 -8.071542 1.5412151 0.25403255 -5.4438276 3.3269286 -1.638666 1.7968351 -5.4470816 10.477785 2.5466273 2.365996 -6.2868896 -0.4824553 1.5313411 8.877742 3.2352695 -0.15169403 3.0103724 2.1918764 12.154933 -8.784942 2.8684993 3.4916422 6.908721 -2.0089111 -1.8619707 -1.2903948 1.4306005 1.8174033 3.2248302 2.1333165 5.515527 1.6988596 -7.480453 -1.486445 -6.4155054 5.216571 0.24416474 1.0467467 4.106133 8.080631 -5.4377375 1.7687377 -9.51227 -4.9902215 2.2093523 0.39660007 -7.8391757 6.5380054 8.222712 9.823495 13.894458 2.457095 -1.2927334 -0.5059618 8.748548 -20.712286 11.711303 14.37359 -4.944875 10.977477 10.389176 -5.5749326 -6.4653273 6.719414 12.344811 -2.4823122 4.3840466 1.8087993 15.0155945 6.238003 -5.6721425 -0.21929953 3.0737684 5.9563966 13.363925 -15.582701 -4.399587 13.187386 -10.606606 0.30366874 1.8661704 0.033751696 -12.05607 2.01406 -2.927291 3.2943466 5.022165 10.43572 17.895159 -4.779711 -14.15421 3.5170758 -3.8609514 -6.8360662 8.614987 -0.037182257 9.289875 10.346991 -6.353589 7.215025 3.342752 8.7001095 0.44043422 1.9630718 -2.7283604 1.2666625 14.804108 6.5636535 -8.513053 -6.68275 -1.3019651 2.39743 -6.5954022 1.4223117 7.0173182 2.2386136 -1.4414291 -1.5497749 5.450701 6.157965 2.8317251 12.433126 -0.021271795 0.23597392 1.745184 5.5029607 5.904582 5.016707 5.347627 3.3811634 -1.6051841 0.50797945 4.4062996 4.2142887 5.7532067 -5.509413 0.027096167 -4.064564 0.58991677 0.48094666 -3.2887862 0.86642224 4.349992 -10.190541 0.53952074 -0.5566065 -0.7459495 -4.828124 8.735717 -5.367488 -3.9913237 8.166257 -5.762705 7.2464614 -16.992182 2.7551658 -9.481271 0.23820901 -4.9051194 5.7205415 5.712294 2.0218203 -2.030068 -5.2333775 2.5253613 0.32394361 13.515693 -1.9956441 -10.659756 -5.6561337 -2.3506815 -2.6326697 1.5815175 -3.2863898 3.2379513 4.394294 -1.5054657 -1.934189 -4.7195125 10.56973 9.653299 1.788687 -2.5206585 1.4675311 6.334154 -3.8893704 9.283148 -7.213582 -9.205276 -3.7770867 1.9454827 -6.932251 -0.8404762 -3.2369032 4.4587793 0.45714867 5.893323 -3.0680125 9.70478 -3.9235368 -5.150715 -1.8372204 0.31761327 1.4032266 3.758813 16.202534 -1.6560427 -3.0811822 7.988788 -3.910103 -6.1271596 4.3683577 -2.9270053 0.38624686 9.097877 4.6813755 -0.37697428 -5.7962017 9.756787 6.9068565 5.9456873 0.3088358 9.242717 -2.0605521 5.4514604 -6.9493685 2.865051 0.11572033 2.4418218 4.2955303	2-glyceryl 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoate is a 2-monoglyceride obtained by formal condensation of the carboxy group of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoic acid with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite. It is a 2-monoglyceride, an epoxide and a polyunsaturated fatty ester. It derives from an 11,12-EET.
3081439	7.3536654 21.78086 5.058524 -10.681334 9.317088 -26.381664 -3.8772957 19.382717 1.8240101 14.690332 17.457453 -19.649513 -0.4388891 5.7912393 4.042547 -10.768535 5.5423675 3.6612256 -38.035397 12.650423 -22.781109 -19.31852 -18.201689 -25.476938 -16.984432 13.242344 4.0488167 22.393808 -11.215569 -16.591568 0.9675571 -3.1540756 3.647463 19.42574 22.634361 11.336639 -0.59788644 29.261753 -1.4314011 8.366484 -14.20121 -6.308196 -5.2837944 -9.035159 -26.078745 -0.7928277 4.7764463 2.727169 -2.27063 14.547943 24.305073 2.3268485 15.830659 15.15162 21.210852 -10.947804 3.913448 -2.2252593 -7.095112 -14.975911 2.659924 -20.130556 11.822819 25.594528 0.4852126 -0.9643223 3.8988981 0.6740222 7.271046 2.5671325 -0.2152385 5.1139755 -23.140259 14.135474 -1.6829349 3.022385 -17.124191 13.1847315 5.892482 6.568084 -13.17404 -10.649471 -0.28226855 14.013565 3.3205795 -2.4373393 15.054527 8.430094 24.380667 -14.764982 -2.1791544 4.0150204 11.814519 2.533932 -4.90966 -1.9948596 15.334422 -2.893106 10.594638 9.713604 13.993282 12.936876 -15.045067 -1.6076034 -7.8266745 2.330776 3.7105474 1.7457818 10.406049 28.378862 -20.510237 1.6515872 -17.000614 -3.7372603 14.453769 -3.837335 -3.3486946 4.5060015 17.3116 20.33214 25.30923 2.308256 -30.937086 -0.87462175 13.443619 -31.311083 32.20552 21.45867 -2.0606408 24.50898 21.363338 -5.030195 -19.78374 21.935976 31.024271 -1.714734 12.029781 3.0022604 35.73762 15.0187845 -6.967575 -3.9986064 5.045563 19.734324 34.830547 -32.975094 -11.4123745 33.970596 -29.693874 5.4276967 19.065132 0.11968945 -27.430325 6.4777346 -12.74006 9.013257 24.03064 28.313715 34.23468 -11.87197 -20.503893 2.4185169 -26.958622 -14.919767 14.31861 -9.199861 33.598667 18.903118 -18.197615 3.3686354 9.92751 17.746407 10.7885 -5.951809 -0.47165817 -6.884486 33.93485 12.280391 -12.314261 -13.871939 2.4140043 -1.5650473 -9.567625 -0.7843853 21.092194 5.5455575 -3.097209 -4.2010183 6.8238854 5.423712 16.852526 20.45364 0.43761998 -5.209312 -5.6765485 8.697745 2.3279836 2.2812743 1.7471765 -0.73460567 -13.47168 -11.39002 14.774803 18.1123 4.01752 -3.6252792 2.9130116 -3.2342658 11.140237 13.127796 0.8707656 3.8846333 4.967785 -3.9877186 1.4719049 11.090211 -11.94945 7.4385004 18.94771 -4.4742503 -6.495469 -4.6151237 -11.85395 11.476473 -29.89652 -8.334953 -9.565905 1.570887 -3.6440127 4.184992 -1.0838737 13.368207 -11.769354 -8.313548 -1.0243924 2.6846037 26.073631 -2.8396668 -6.155465 -3.2111053 4.914097 -2.9365401 1.3077571 -6.708121 14.060275 0.801164 4.1830864 -11.394168 -6.699572 4.429561 18.14207 6.419612 3.9487426 2.435909 -1.5245627 6.016628 8.257251 -26.36755 -11.294677 -6.4792905 -2.54021 -13.447474 -4.933894 -5.9610953 10.722683 -4.5243134 8.728601 -3.672547 14.434623 -8.559979 -4.8005595 2.499474 13.77746 -0.6341473 21.067266 14.301141 -7.356279 -16.618753 5.9199696 -1.5837458 -2.410946 -7.8915906 -10.306451 -1.8364284 18.431911 -6.7272315 1.3640219 -6.54148 13.707902 -0.7664225 20.089338 -2.4255667 18.779425 -4.9302473 5.4026184 -22.610647 2.981949 7.559277 10.062353 11.363024	Icosanoyl-CoA is a very long-chain fatty acyl-CoA that is the S-icosanoyl derivative of coenzyme A. It has a role as a human metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A.
45479569	2.3816264 9.938087 -2.2968848 -19.741299 -8.470759 -13.167342 -7.231369 11.045205 -4.0308504 19.02213 15.443936 -13.290762 11.360459 9.951384 10.087261 -17.290443 11.443761 0.1254004 -34.87742 -9.746454 -1.0341783 -16.5668 -13.328641 -22.634651 -12.886829 -1.4522561 6.9305563 37.912884 -11.395476 -16.583864 -3.3644855 -1.3814621 6.47236 7.859241 27.88616 10.396057 -2.31381 14.742894 1.0983772 0.021287419 7.901149 -7.188468 -0.9166197 -16.55462 -19.79649 8.737379 0.32368279 6.174262 -3.6570485 16.56448 19.661686 -9.545737 22.44771 19.686275 17.598293 -8.001911 -8.204224 -4.271812 -4.9360485 -15.998102 12.803432 -17.052534 2.3821013 26.170036 -10.5329275 8.351173 7.8277617 -7.2039323 18.595877 -3.9396493 11.479675 11.424043 -28.054909 7.168295 -7.113133 0.74821734 -20.120829 9.749072 8.528917 -10.2627945 -16.456146 -2.2840073 -8.347527 9.648762 5.32365 0.1885185 7.721876 -3.4146705 17.710035 -6.7927837 -3.0147347 8.488239 21.498655 3.1365008 -1.7461587 -2.5395672 17.029667 1.3452271 9.603265 -4.080314 10.883451 -0.4422353 -20.741602 -9.923199 -8.969362 11.616555 -1.448254 -4.019078 14.4419365 12.480229 -11.40967 7.5242343 -23.466942 -4.535903 -1.3274244 -11.182772 -12.527362 8.265358 16.708899 29.138922 25.010077 4.1340055 13.840515 8.674224 6.0003767 -41.433437 25.053299 23.651787 -7.6493473 23.016815 13.766506 -4.164151 -24.14202 18.450544 27.634163 -3.7982483 0.99130267 6.9027195 45.514336 24.658829 -18.498695 0.40885812 -1.866956 17.09182 21.521069 -53.763905 -8.225287 14.479719 -36.062695 5.690017 -8.717019 0.59223646 -37.442364 14.841101 9.011893 -1.8773785 19.39327 31.554134 42.44903 -15.731448 -38.13547 9.894452 -9.480668 -21.261158 9.572153 -3.505161 13.144151 25.382381 -20.040829 6.608393 12.87737 27.30155 -0.58984065 7.1338115 -14.785991 -7.670765 31.404268 23.281685 -12.382763 -14.223404 -3.009916 2.302923 -20.38708 -2.4608612 20.084349 5.7462044 -8.880174 -1.3393486 1.8403124 4.969718 3.3691263 31.97635 10.1553545 -6.7273397 1.9736899 6.2871056 16.424793 2.0328321 4.709339 11.414487 -3.5195892 0.5752971 13.356842 16.85537 -0.047082786 -5.5640545 5.0010967 -8.6291485 7.159555 5.468485 -14.178406 7.4471188 -2.0830715 -22.363014 7.1566644 -3.6605282 6.06299 -1.9961046 21.943483 -6.792072 -2.1419044 20.37091 -16.45439 13.3206625 -30.171322 10.119603 -11.98975 6.0506306 0.58436406 7.646421 2.8769941 6.8144727 -9.383234 -13.605091 7.674219 3.6666398 14.436663 -13.286266 -14.755307 -20.264824 -4.5689554 8.196679 0.07836148 -10.305237 -0.9774224 9.7889185 0.10728392 -2.1532395 -8.532474 19.573423 8.353511 -1.0581183 -0.25214756 4.132326 7.065081 -3.4292772 12.288699 -19.695963 -9.95528 -5.78129 -6.3099604 -25.87789 -8.336846 -0.14436612 3.6374307 13.944015 11.818405 9.01169 13.70772 -6.9711785 -11.286267 -4.6180253 11.146564 6.3680644 6.567987 23.145512 -1.5251999 -1.6015785 12.622082 2.4302483 -21.861269 20.209225 -15.507511 -5.359831 18.398008 -6.117151 -4.833407 -6.9396653 27.742422 18.469866 20.786716 7.3240795 17.872406 5.387202 1.5150368 -17.835247 3.4586234 10.024129 8.858368 7.028772	Trans,octacis-decaprenylphospho-beta-D-ribofuranose(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-ribofuranose; major species at pH 7.3. It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-ribofuranose.
59757	-3.683192 5.8096023 -3.4765606 -3.7214901 2.056152 -6.954885 -8.649457 3.9614663 -5.6734166 2.628958 7.127174 -8.812805 2.5144446 9.673769 4.345614 -2.7690065 2.1403856 1.6340163 -12.294825 6.5875854 -6.973353 -1.9840109 -0.78163624 -9.29783 -0.3269263 1.1683154 -1.5392132 8.598236 -2.879099 -7.2176437 -0.9641073 -0.52272457 3.8036623 7.039553 0.12466756 6.1618724 2.8404028 3.882116 1.3139124 0.053424396 -3.2640784 1.1779202 2.4992092 -5.6791754 -3.7127428 -3.2516785 9.713264 -6.999501 -0.623886 2.992949 7.4867425 0.36641836 5.6858497 3.5929837 -0.4572644 0.40671766 -3.5439086 -6.783559 -6.252355 -1.2269078 -2.9965239 -0.86640954 -0.034457088 4.9757085 -1.963882 1.7784563 -0.35724548 -0.8256316 -1.0205925 4.128112 1.735522 3.012469 -1.990157 1.807339 -3.6120794 -1.079872 -4.025116 6.510638 9.201366 8.985299 2.2025468 -4.8293924 2.1789348 0.3636214 -0.47309005 -1.1721894 2.4167202 0.6417723 10.339742 -3.2111888 -2.9061706 -6.6739163 0.7139459 0.52864206 1.5701779 2.1538746 -0.054559343 -0.77725804 -4.9500136 1.3338311 -1.82826 -4.4234157 -6.70896 -2.8939488 2.9996164 2.6126235 0.97280896 -5.0270686 0.386038 5.5221367 -4.183497 -5.1581197 -7.347723 -4.979651 5.875748 -3.2561505 4.956295 3.7000048 -0.1668656 6.417333 3.046441 -2.9236226 -5.5759435 -0.6954577 7.975056 -8.3670635 7.7054324 7.4130044 0.71540284 3.4795501 8.808071 -0.6239503 -11.312074 4.599773 9.356645 4.158761 -1.9274745 -3.7759764 4.8921986 4.4908013 -3.3043673 0.53044784 0.53930175 2.8969347 10.950244 -10.149124 -2.8704636 3.9507158 -8.569686 2.489512 10.660603 -6.511685 -12.461722 2.5793645 -3.1540105 -1.0183641 5.3655753 1.2144595 2.2896996 -8.156654 -2.84551 -1.2684224 -7.832558 -2.7276492 7.4473596 -6.102395 14.112806 7.196459 -4.0980887 -0.8893916 0.7181908 -1.2210869 8.402365 -0.1104107 4.9594164 -5.931063 6.8662043 0.13042425 -8.25202 -0.25355527 9.826423 -0.040393434 -5.8841248 -2.2344618 6.450633 0.18961534 -9.36312 6.0865498 -2.5190816 0.6086529 11.221235 -1.0396845 -0.4682513 -2.9990904 -4.642962 -2.7830477 2.1864517 -1.0699236 0.0076931715 -0.41795248 3.0381901 -10.710479 2.1995544 1.4265013 1.1739105 1.671468 -0.36885303 -1.073359 7.022908 3.5360348 -2.426199 9.537873 5.731242 2.5502138 7.3945694 3.26968 -4.4847255 5.535248 -0.7700354 -3.1471806 4.0265536 -12.167995 -9.149506 -2.4537218 -9.582845 0.96187454 7.7963676 -5.1739197 1.782426 -3.7983952 3.6703115 10.974876 1.0206593 -4.6390824 -1.8465507 2.2108135 -1.313399 1.1248015 0.98011035 1.3507184 0.8093399 -6.249276 -4.139764 1.4118582 -3.1853955 -3.9689784 6.4357104 0.6074438 -6.9441967 2.6827915 3.2269397 5.945356 7.346693 0.17093775 -6.204802 -0.80781275 5.049932 -4.3818073 0.18871382 -8.4737835 -0.15356503 -2.720281 -6.527971 5.1970177 -7.09669 -0.73135114 -1.5327318 0.30154017 1.9002378 5.4864483 0.8801274 -2.6518455 2.0521822 8.882704 13.898404 -6.9573574 2.4099364 5.748065 -0.7720455 -1.9425119 -9.862419 -8.438989 -6.3020988 7.982449 4.408446 -1.6356187 5.949705 -2.3812163 5.188004 -0.80102336 2.7067246 1.8766292 8.056911 -5.525118 3.5887847 -4.762866 2.3198915 4.1591377 3.0884733 4.623127	Tepoxalin is a hydroxamic acid obtained by formal condensation of the carboxy group of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid with the amino group of N-methylhydroxylamine. It is used in veterinary medicine for the control of pain and inflammation caused by musculoskeletal disorders such as hip dysplasia and arthritis in dogs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an apoptosis inhibitor, a lipoxygenase inhibitor and an immunomodulator. It is a member of pyrazoles, an aromatic ether, a hydroxamic acid and a member of monochlorobenzenes.
70679243	5.0949044 9.401313 2.9823625 -12.644007 5.979991 -11.010307 -4.01692 9.379207 -8.905415 6.0153522 13.025502 -14.921071 2.0141876 1.1035074 -0.8623387 -8.272506 -3.8635197 6.8254347 -20.740063 1.6049864 -11.480497 -10.681203 -3.2654676 -19.206532 -9.247825 13.385397 1.3160633 17.357784 -10.274284 -12.226941 1.7024143 -9.593143 -3.4548528 10.615178 15.137591 12.1113405 -7.1483855 24.029562 -5.210899 11.029928 -4.311315 -14.264512 -3.6550245 -4.994239 -19.715794 1.2053012 0.30798334 3.0987282 -0.7881292 8.139561 14.764965 3.8049748 12.353565 6.7922587 11.370738 -12.884526 3.1279564 -1.0687313 -1.8726785 -9.409172 -1.6281626 -19.117147 6.657649 20.758926 7.50651 2.8126888 2.2803807 -2.597206 6.1476254 -6.48502 -0.6204237 1.0517749 -11.156212 9.192748 -3.1154273 3.2461884 -8.276375 9.332532 3.1348348 6.734292 -11.405702 -1.7449137 -0.12142509 11.646295 2.4562068 -2.563951 8.007834 5.798478 22.546326 -8.195186 0.20407195 8.821973 10.476652 -3.5930748 -2.2407024 2.679432 4.9314933 1.1356063 7.8214054 13.295057 10.201627 8.397682 -7.0265055 -1.3888055 -15.141035 5.857137 0.4783252 -0.30152476 7.689386 18.10747 -12.6993685 4.152959 -17.473412 -2.975049 6.139473 2.9254174 -4.423336 7.1439424 9.622 16.391119 21.383886 5.6287956 -13.192208 2.2704513 7.5869145 -31.5363 17.87393 23.097694 0.59092975 13.069444 20.36669 -11.649627 -9.119583 7.581672 11.783215 -3.806711 8.03571 3.6426752 25.679237 -0.0749601 -10.599779 2.274824 1.7958351 9.595219 21.278696 -26.64735 -5.6037617 20.541319 -16.248308 0.7312366 6.3175554 -1.3489203 -17.283995 5.6582685 -8.694486 5.962765 7.1835027 19.297922 25.980865 -2.7470825 -15.384932 7.691313 -11.454604 -14.0398655 14.781711 -0.14112808 10.058635 16.281372 -8.521936 11.697878 8.548045 20.23577 -1.1576927 1.9869096 -4.904034 -3.1998017 28.056297 10.650519 -19.511465 -24.137445 2.6645463 4.194413 -9.577936 -1.7723422 13.252032 8.293032 -6.0154805 2.5033956 7.596379 15.580918 8.757925 24.087408 -4.2378554 -4.788806 -0.20621726 1.3287241 1.7962611 11.362085 7.2779694 2.391339 -11.21502 -2.3247905 5.9661837 5.9766555 5.950651 -9.133568 1.5489655 -0.94276273 4.11277 2.2700007 -6.1270313 -3.2216682 5.0718617 -13.574275 -3.080211 1.4988 -9.3163395 0.93432236 16.393093 -5.383557 -5.901913 9.328831 -8.4199505 5.4610066 -28.813734 0.20616794 -10.068278 0.18110573 -8.956681 12.944001 2.6917906 5.887868 -9.729416 -9.21645 5.4645934 -1.3246691 18.052832 -0.8936637 -9.386143 -0.21459308 -2.0102062 -2.7731817 7.1517134 -7.310099 9.126836 6.1342306 1.0711212 -3.7404177 -5.692301 12.134191 8.589832 2.7909825 1.5313534 4.667868 1.7911347 -5.0797696 9.957504 -10.865062 -11.0477495 -7.136718 6.0500617 -9.198083 -2.5548592 -8.249789 13.734214 0.88588965 3.7174058 -9.097304 13.197435 -6.5884247 -8.567184 -5.5063667 3.9189613 2.4883406 6.484757 18.762383 -4.234815 -6.9470015 11.045262 -7.3471613 -6.596464 -1.8368852 -7.22408 -0.3599067 16.33632 5.844347 2.886609 -1.4354916 10.580875 7.6870174 16.359484 5.952364 11.075207 -5.608973 6.8303723 -13.441426 1.7522824 4.7675204 7.437232 8.820648	N-hexadecanoyl-15-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 33:1 obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and a hexadecanoic acid.
6436055	0.117748365 7.0862517 -7.0181336 -4.0719514 -1.6763864 -8.737085 -6.802862 1.3308697 -2.960603 5.9750304 2.1086767 -7.6365204 1.9827862 2.7811158 -1.5839349 -4.688757 3.3826017 0.53484654 -9.409009 5.8111014 -1.2068427 -5.9781384 -5.3460584 -7.1240435 -4.09523 -0.09473774 0.85048246 6.2829285 -4.575406 -8.140204 0.6632325 -1.0091358 1.8650864 9.337594 6.3291655 4.4279685 -3.165137 0.94498825 0.50499254 3.4332273 -3.3963196 5.451658 1.6408288 1.3283609 -6.7664976 -1.9484872 6.0835376 -3.987936 -3.2555952 -0.10255009 8.635967 0.7121649 5.5842166 5.3591185 2.3355994 0.43727833 0.042376895 -3.3573792 -2.1309433 -5.2018733 1.4002421 -7.618899 0.57476115 8.414633 -7.364171 5.04962 3.4619517 3.630031 -2.3502433 4.4414797 3.5665371 6.224484 -12.340781 -5.786159 -5.723869 -4.2968698 -12.2015085 4.3024917 7.3508377 8.386385 -3.3027794 -6.0279207 -1.1037891 7.02639 1.9298072 1.8016446 2.4468997 4.730204 12.731977 -5.179132 -9.043377 -1.8518233 -0.45702386 8.070268 -6.4676037 2.915811 4.881173 -2.9373074 -2.203566 1.3642461 6.812939 -8.864555 -9.615847 -2.8033905 3.2795472 -3.2842345 -0.22748567 -3.0466928 -3.5199153 7.8431125 -1.3270679 -1.8187652 -12.1581135 -4.0832586 5.7855887 -2.595677 5.052737 3.8657658 2.7892606 7.806512 4.797594 -7.2061014 -4.515363 0.32193834 7.581031 -9.273877 17.084152 6.6595383 0.38486487 7.8004503 8.289053 2.0572555 -11.912629 10.147744 13.823959 -1.0806228 1.3440983 0.87178534 10.8417845 7.117765 -3.2383754 -1.6215239 -1.7932259 3.0117462 11.71315 -9.225479 -4.773963 11.597885 -10.173139 0.90492105 5.3762507 -2.071022 -9.248586 1.6582197 0.29733816 -2.9206245 9.896538 6.1064525 7.0406055 -10.421591 -8.945903 -0.6396909 -12.021162 -2.4939382 1.8423828 -9.1552305 17.911528 7.1311245 -3.741397 -2.9313164 -0.74681944 -0.06703669 12.88999 2.279724 0.3195787 -3.6734302 8.624291 9.366387 -2.4010727 0.32049495 2.437514 -0.8242799 -4.251414 -6.211664 4.6883516 -3.5137153 -3.7785218 3.6038332 1.1999583 -0.8576267 14.064832 1.4789516 5.4168463 -1.2949958 -4.2533174 -0.7981328 3.7557726 0.4792224 1.2439786 -1.001945 -2.5542946 -10.124952 1.7896869 7.783437 -0.47441986 0.45692345 4.82673 -4.0380597 6.733918 3.0037608 4.4070954 2.946216 6.0093126 4.620973 5.4379463 7.491156 -3.2946854 0.41283202 1.7606282 -0.95175725 4.2649555 -4.8412066 -6.9381943 0.7475782 -13.750616 -0.9609502 2.4194741 -4.0238276 -6.2126513 -0.7975406 3.0126688 5.072148 -2.526867 -4.9233394 0.43807888 4.639416 2.4824965 -2.845538 0.4504182 -1.6875985 2.0055306 -5.4745345 -2.6451256 -1.4919287 -0.5336529 -4.191027 4.924335 1.1463134 -1.4373678 1.0301913 8.020197 5.4480734 -2.437891 0.37841102 -2.187576 4.857501 6.298437 -4.791927 2.1905718 -7.4534044 -1.6365987 -7.6335893 -8.31673 -1.3901722 -1.3673161 -0.88882446 1.4349296 8.126391 3.9881127 3.0274765 -2.9443843 1.8905138 6.025017 7.019645 5.678909 -2.9179864 0.47731152 -0.51472825 -3.8930187 -1.2748098 -5.605007 -0.40259564 -0.5837449 2.3752732 2.9801292 -2.703446 3.7523754 1.7351229 0.82646537 -2.1059403 7.2005286 -3.5622356 6.067655 -0.8209439 2.7106683 -11.729177 1.6217643 4.686052 1.4060398 4.949933	Cefcapene is a cephalosporin compound having (carbamoyloxy)methyl and N-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino side-groups. It is used (generally as the corresponnding pivaloyloxymethyl ester prodrug) as an oral antibacterial. It has a role as an antibacterial drug. It is a cephalosporin, a carboxylic acid, a carbamate ester, an enamide, a member of 1,3-thiazoles and a secondary carboxamide.
25112530	0.50228184 5.3120065 -1.9736111 -4.5991983 -0.26902047 -4.021867 -4.0980444 3.890852 -8.814093 4.621656 6.0454116 -7.3938084 0.9103402 0.3912146 -0.7738775 -1.9571769 2.2651658 2.229028 -8.039177 3.615544 -9.027517 -3.8517704 -2.8303967 -9.259786 -1.7257792 4.16331 1.2207336 8.113902 -2.8389628 -7.6976633 0.34838217 -3.040512 0.098611236 6.820708 4.972997 3.6464815 -1.4544626 6.3558817 -0.68334204 5.466843 -4.5963955 -1.7343887 2.9955223 -2.1123874 -7.416092 -1.5506412 3.0071816 -0.32051393 -2.506987 5.420059 7.4581714 1.2391821 4.170568 4.2178617 2.0625968 -1.8061626 2.4474652 -0.8112135 -4.221926 -0.7594805 -0.9632079 -4.2507033 2.9613144 8.617518 -1.3058417 3.9762025 1.1350387 0.07245937 1.8365679 -0.62692773 -2.173495 3.745843 -6.923202 0.6744159 -1.1652339 -2.172488 -2.5818913 6.445288 5.3003306 5.979061 -4.9764605 -4.2912326 0.08074553 7.1625524 3.6942873 -3.378146 4.8134127 0.31184193 12.473753 -3.8926096 1.1335235 -0.20814537 -1.0605031 3.0989842 -3.126965 4.1267495 -1.0739509 -1.2836925 -2.1869566 1.4779328 1.2502401 -2.9573207 -7.6558437 -3.3097782 1.797723 1.8157821 -1.4866064 -3.5059946 -1.3064533 8.609252 -6.3832192 -2.8282409 -7.637329 -1.1812166 4.7047067 -3.6564078 2.900504 4.700525 3.7819917 8.058403 4.413234 0.5181834 -7.476584 -2.0625198 9.1446495 -12.449091 11.108868 9.338243 2.0579436 6.201715 12.378265 -1.4376591 -12.310305 9.015025 9.428061 0.41044462 2.2669415 -2.832077 8.062453 3.0911632 -3.6196916 -1.0774821 0.4814184 7.625467 10.037685 -8.970349 -2.1158068 7.842945 -7.042368 1.678913 3.7343132 -3.0830185 -11.224615 2.852505 -2.3625648 -3.5959532 7.4731097 2.9874246 8.434627 -6.6169314 -8.512835 0.38836288 -10.983492 -5.747405 3.751436 -5.392985 12.80472 8.118613 -4.9410925 -0.20406035 -1.6192192 4.069109 4.9882736 0.92676646 0.79448247 -4.9606724 8.15179 6.7061505 -11.531583 -6.9181495 6.7443447 0.9895509 -6.4158254 1.9867091 8.11774 0.8368784 -4.326354 3.8662128 0.9005268 4.0196857 8.3894005 6.632246 2.4869006 -4.1408443 -4.2645574 -0.52872807 2.8580804 3.6715386 0.70053244 1.3602496 -1.6807747 -7.758995 3.3551412 5.7415237 1.527105 -0.26459002 3.3741744 0.41702422 1.8485115 5.7865663 -0.1513049 3.0336728 4.8934913 -1.9624246 6.785301 1.9491978 -6.015264 -2.3163438 0.5016919 -1.7076588 2.3687088 -2.680204 -7.022696 -0.5166453 -11.832641 -0.28699592 1.3470298 -1.8029358 -5.4773445 2.8915873 -1.5733252 3.9237008 -1.4345704 -3.4196172 1.0648301 3.5837317 2.7069542 -0.08595818 0.22168446 -0.806736 0.06635461 -4.0724 -1.9257708 -0.40555432 -2.2251358 -2.6069415 3.8665137 0.30962384 -6.913987 3.802475 7.233488 3.9533732 1.5623531 2.8268712 -4.86095 1.9287678 8.327577 -7.154218 -0.6563866 -6.023107 -1.4320973 -3.508517 -5.578426 -0.23513186 -3.0880835 -0.553779 0.08520454 -1.4400403 8.301519 3.5731697 -1.0178474 -3.6378813 1.819722 6.7623606 9.049178 -3.7147393 -2.6790013 0.41711256 0.006139666 -4.9811974 -10.725009 -6.081271 -4.835857 5.011532 6.7677565 -1.7910808 3.2306914 -2.29828 6.775272 1.5003427 6.9751625 -0.792774 8.120381 -2.4358242 1.4215732 -8.9373455 4.2393694 0.47356504 1.5114295 5.457041	Ciliatamide B is a lipopeptide that contains N-methylphenylalanine and lysine as the amino acid residues linked to a octanoyl moiety via an amide linkage (the R,R stereoisomer). It is isolated from the deep sea sponge Aaptos ciliata and exhibits antileishmanial and moderate cytotoxicity towards HeLa cells. It has a role as a metabolite, an antileishmanial agent and an antineoplastic agent. It is a member of caprolactams and a lipopeptide. It derives from an octanoic acid.
122164878	3.6104345 7.129536 1.1300902 -6.2086544 -4.684041 -7.127125 -2.7694213 4.929376 -6.6733356 9.112301 6.8682156 -6.583829 3.2549086 2.4717438 1.9294138 -3.770827 7.589806 4.15477 -13.327989 3.5181677 -4.892147 -5.928324 -1.0460367 -12.950634 -7.480153 5.6805444 5.5812936 13.963944 -6.2280383 -6.1713543 -1.6219635 -3.4295948 -0.9822575 7.0230646 11.721748 7.67047 1.1719346 8.020552 -2.0826616 6.7353354 0.27762476 -6.3063326 0.7396145 -0.8562274 -9.695731 3.465503 0.12586278 2.1295476 -3.5633938 4.697254 6.2299113 4.805967 7.304221 4.4173164 2.9118674 -2.0884883 -1.2794358 2.382346 1.9729811 -5.8490295 1.8027354 -11.5886545 1.9355515 11.767081 2.611607 0.1317794 3.318702 -0.876378 4.5365524 -6.0878096 4.6134033 2.3245888 -6.4110675 4.200245 -2.4800718 3.0206532 -4.261279 7.6626916 3.8423438 2.8836112 -5.764122 0.533421 3.5673718 8.293303 1.9957578 -3.593424 0.8248219 2.0094404 12.034657 -4.280695 2.11102 1.5483416 6.288904 -1.668378 -0.36529434 1.9401822 -0.92302644 0.3144861 -0.22748902 4.442693 5.3632064 2.3145192 -6.461867 -4.0956907 -4.2366223 4.7708893 -4.6634884 6.2146053 4.909432 7.5716176 -6.3125057 0.32508886 -10.965617 -5.6195645 -0.9391885 -0.69361496 -6.5732307 6.8201966 5.1914597 10.635533 9.831552 2.1214943 -0.98017335 0.93702817 3.8977468 -14.389775 8.214733 12.987696 -6.422681 8.048717 9.741853 -5.0237637 -5.5666895 2.20558 8.734201 -5.818952 1.8403473 1.4747736 14.041517 0.40255952 -6.1104627 1.5434754 4.125637 7.827746 10.175237 -17.031252 -5.034615 8.227519 -8.254078 0.68298006 -0.18134804 -4.556588 -10.931431 5.964889 -1.3564258 1.0029029 1.9511598 10.17834 13.74969 -1.3570731 -9.548807 6.9282947 -1.6528032 -6.401506 5.109877 0.4733115 7.672468 9.408415 -3.3808763 4.481939 0.37693593 10.094031 0.036280394 2.4074996 -1.8312008 0.4322613 13.4805765 6.3136272 -8.607299 -7.0072203 3.998722 -0.90592104 -8.953887 0.2666883 6.6878686 4.6025667 -4.235755 -0.7648661 3.8067133 7.2444963 4.460195 12.044142 0.6874327 -3.4153225 4.3482966 8.022716 6.3208694 2.4148405 4.9989676 1.9105473 -1.0195105 0.8653302 3.1978576 0.7170892 2.343762 -5.3067427 0.51788175 -4.9928155 5.035879 -1.0642753 1.1186564 3.9814134 4.6515937 -7.5130935 3.141526 -2.0876713 -2.8904288 -4.105954 8.751677 -3.2538836 -1.3913624 6.3614883 -3.9513443 5.0073843 -16.73469 1.193295 -7.874243 3.626453 -2.8317637 6.8764243 3.4815662 3.0801094 -0.1122721 -3.1403158 2.918817 -2.4359083 8.042265 -2.4439797 -7.2659945 -7.817925 -3.356903 -2.1167681 0.80589604 -4.513649 3.7853608 5.653414 -3.965536 -2.0152676 -6.184531 7.671837 8.782747 4.018529 1.0425878 5.966246 0.07312344 -5.2276063 9.034485 -4.453443 -7.648629 -2.1643574 3.1136286 -4.2838106 -2.3253753 -3.2870655 2.9707332 2.7462888 8.530908 -4.2013264 8.311575 -3.0480576 -4.0712447 -1.9170831 -0.32428557 2.445739 4.3648596 11.326496 -3.707367 0.72823274 4.269587 -4.749519 -9.097029 4.5238976 -4.5251493 0.40403652 8.170215 2.2451982 -1.6713308 -2.880554 8.84076 7.459447 6.866702 1.3976244 7.3312507 -3.3184855 0.3788731 -5.901566 2.8391576 4.30155 6.146275 2.7890642	10,11-dihydro-20,20,20-trihydroxyleukotriene B4 is a leukotriene that is 10,11-dihydroleukotriene B4 in which the three methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 10,11-dihydro-20,20,20-trihydroxyleukotriene B4(1-).
72193826	8.80634 23.570616 5.9838924 -12.317555 8.005356 -27.584003 -5.9813585 19.136 -0.06933716 16.99407 21.398155 -19.65115 2.4935498 6.943187 5.508938 -11.33088 8.02412 5.599003 -40.664646 13.6587925 -21.647179 -18.986942 -17.895731 -27.575094 -19.125479 13.617486 5.30861 26.798626 -12.390516 -18.0455 0.8894787 -3.4196444 2.596534 20.241196 27.624779 13.224401 0.4940737 29.585323 -1.25115 8.309392 -11.912864 -8.111695 -6.363288 -9.551453 -26.579872 1.1455246 4.8475738 2.5112882 -3.334595 14.051221 25.90923 3.3233 17.241737 15.610818 20.743696 -12.480785 2.150207 -0.9346992 -6.4722495 -16.472513 3.0067115 -20.327494 10.740374 27.881866 0.7885443 -0.07018765 4.6007853 0.7400296 9.158087 -1.0397446 1.6911342 4.699796 -24.644178 13.995404 -2.3041842 4.650221 -19.080427 15.684532 8.20862 7.490545 -14.159626 -9.229572 0.6755779 16.686941 3.2114425 -2.7727253 13.039484 7.268436 26.58133 -17.220552 -1.7117517 3.7320802 14.541509 1.5508885 -6.182425 -3.106779 14.7047 -2.824817 10.472574 10.062656 14.733547 12.826084 -16.208008 -1.8977555 -8.178816 3.723105 3.4891737 1.1364281 11.799967 28.87667 -21.638668 1.3064017 -20.385883 -5.8499455 14.01791 -3.4895976 -6.864839 6.916105 19.033434 22.823633 28.577915 1.5645478 -26.80601 -0.21840794 16.17887 -36.724377 34.22209 24.92109 -5.142605 27.333452 22.640297 -7.1616507 -20.895271 22.194613 32.69217 -3.4378874 12.357693 2.0921412 37.454388 17.287926 -6.6741796 -3.6685438 6.0671163 20.153698 35.29261 -36.60881 -12.1011915 35.533863 -31.827717 3.5932047 17.051725 -0.74831873 -29.489151 7.1320534 -11.963641 8.700609 21.99241 29.075876 36.91477 -13.398215 -22.75352 4.6559057 -25.862097 -15.553628 16.577599 -8.970094 32.88898 21.39674 -18.854902 4.008584 9.544957 19.2784 10.475419 -4.679631 -0.73912406 -6.133396 35.342907 11.937282 -12.520479 -13.25811 2.1063402 -1.0796248 -10.352079 -1.320606 21.880135 5.9707117 -4.08542 -5.117551 6.9516406 5.85194 16.372444 22.36623 1.4072888 -5.9806623 -3.580148 11.037408 5.1821404 1.3659822 3.2399268 0.5026794 -12.148798 -9.914316 15.1329365 17.036512 4.3651075 -4.416481 3.1316874 -5.254592 12.536685 11.504695 -0.45543388 5.4379525 6.5866847 -6.0441656 2.8116693 9.119784 -9.941885 5.5573564 19.645628 -5.3338647 -6.9930267 -1.387275 -13.21752 12.365117 -32.213642 -6.4024353 -11.423265 0.6795424 -3.2547584 5.0855165 0.3971637 14.092377 -10.507713 -8.948972 -0.67732793 1.6225582 27.002544 -5.029134 -8.325492 -6.177221 3.4885926 -3.0579882 1.3981664 -7.4410725 13.1783905 3.1079772 2.5157037 -10.927723 -7.6600423 8.524132 19.69286 6.537102 4.3137155 3.3412573 -0.5719521 4.380334 11.189893 -27.042068 -12.28051 -7.319939 -1.8189183 -14.03115 -6.936225 -6.2071376 10.324549 -3.3011613 11.667232 -2.9427269 15.728763 -9.046794 -5.399781 1.5446681 12.897582 -0.36624968 19.630604 17.366198 -6.6083636 -14.825018 7.571348 -2.642505 -4.2419972 -4.798145 -11.529333 -0.99747896 18.978275 -4.3297324 1.4361926 -8.163284 14.924953 2.1020331 19.476784 -2.1450934 18.51518 -5.351716 6.16611 -20.642878 3.2506022 8.596291 9.047379 10.736994	(2E,15Z)-tetracosadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,15Z)-tetracosadienoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,15Z)-tetracosadienoyl-CoA(4-).
145944419	-1.0322381 6.724897 -2.0067968 -4.698142 -0.3077404 -9.210432 -5.8022695 3.9793353 -0.51708907 2.9885674 6.9225 -11.732507 -1.8497406 10.492299 4.42419 -1.6802304 4.986604 1.3516123 -15.680544 5.762574 -6.8073983 -8.405101 -1.5341661 -9.353229 -2.0335264 2.5596867 1.1240606 12.592517 -4.477715 -4.3948584 2.5913281 -4.6963296 2.088867 7.140118 5.075319 5.006658 -1.0340552 6.553853 -2.6513035 0.072028674 -3.0477457 -1.229557 -1.0233192 -6.5067134 -1.621236 -3.7791228 5.2163444 -2.1179361 2.6205354 10.182283 6.6357226 0.7989527 5.500731 4.597557 0.7436721 0.47513708 -2.7518272 -1.3877139 -2.3476963 -4.000363 -2.6200893 -7.5572534 -0.044849426 7.1102185 1.8388808 -3.170203 3.7727618 1.9818951 -0.42074633 3.2958853 3.069084 -0.103599764 -2.2835205 3.22434 -2.3688123 -3.1178324 -6.356591 12.928236 8.9090605 9.196383 -3.9730604 -3.6426537 0.9269847 2.3254776 2.8262453 -3.796741 1.4146564 -1.633946 15.7838335 -5.6692314 -0.97878927 -2.1755507 -0.2739027 -1.3306209 1.8952472 3.0738068 0.18808803 1.2978654 -2.498475 2.807749 2.323568 -5.1671224 -10.509018 -3.0096912 2.8080685 3.3559098 -2.3393998 -1.2607296 1.4165751 2.8107455 -6.1879478 -1.7652813 -4.7661076 -1.2363951 8.951252 -4.015835 -1.3016008 0.9960174 5.2313905 9.700163 7.840394 3.0449247 -8.716686 -1.7940065 7.699956 -10.876459 9.729411 9.356704 -6.722619 4.4648333 7.69783 -0.43367124 -10.03039 2.2404947 13.653373 2.6218812 -0.15884362 0.37293565 9.209797 6.965696 -7.8303666 -2.9810214 -2.5055451 6.821367 11.321841 -10.956969 -3.8739111 4.6597533 -8.839025 2.5087256 8.13807 -2.9760106 -17.095661 5.0005097 -3.8129275 3.1638877 10.262933 5.667508 5.003311 -6.1860514 -8.007572 1.5342308 -4.5612764 -7.0208983 9.218947 -3.521049 14.214533 6.4883046 -4.2879305 -2.0364397 -0.59959364 6.4257793 5.4298267 -3.2744288 -1.4512094 -1.4810495 7.70437 6.1751065 -7.8727903 -3.547311 2.985136 -0.7671724 -10.960768 -2.1993098 6.402005 -1.0054244 -4.5530963 3.7140036 3.9168925 6.094189 3.76794 5.6337934 -0.80816495 1.3220493 -5.333219 1.2079176 3.7904487 -0.27312848 0.9547056 0.08792478 1.446036 -7.495902 4.185553 5.9945464 2.1502821 -2.321073 -2.1076002 -3.3152163 4.6383123 2.5726378 -0.14756006 4.0914598 0.8686932 -4.90449 0.5348687 1.2758688 -2.7893136 1.6708789 2.1571977 -5.2088842 1.9688725 -5.6245904 -4.6801496 2.6349363 -12.971609 -3.2990122 1.2034492 -0.34864002 -0.96719277 -0.44980824 4.3526263 7.635073 1.8004308 -3.5368998 -0.6866082 -0.79763776 4.4817786 1.3309685 -2.8137376 -4.2070775 -0.94720376 -7.6286273 -3.4397547 -2.7752118 7.1052246 0.9081224 2.1095304 -1.4589595 -3.751575 1.8830175 5.905927 6.899534 3.2507377 3.759254 -3.2545106 -2.9597094 6.358198 -8.700955 -1.9913403 -3.8262231 0.020475134 -7.969965 -3.2012863 1.2479308 -4.1652465 1.1413196 1.7640052 -2.101492 5.9467473 2.4468539 2.6811984 -4.8370824 -1.9937607 8.852237 11.939137 2.9707394 2.7151113 0.9523372 3.7823305 -2.9899073 -13.020918 -6.035861 -5.734989 5.6154857 12.00346 -6.293942 -0.18789643 -0.34329253 11.096936 2.7211256 2.0919173 1.0189162 12.205202 -4.1509194 1.563897 -11.466965 3.9710455 -3.0534453 3.817122 8.019401	Monapinone E is a naphthopyran that is 3,4-dihydronaphtho[2,3-c]pyran-1-one which is substituted by a (2R,4R)-2,4,9-trihydroxynonyl group at position 3 and a methoxy group at position 7. Published in Acta Pharm. Sin. B, 2013, 3, 163-166. See also J. Antibiot., 2011, 64, 503-508. It is an aromatic ether, a member of phenols, a delta-lactone, a secondary alcohol, a primary alcohol and a naphtho-alpha-pyrone.
345512	-3.1848414 2.411406 -3.4321485 -0.19867581 -1.8607391 -6.4710793 -7.581975 2.1087058 -0.24462402 2.668702 7.2403297 -9.086149 -1.7735851 14.263791 6.4521623 -3.5479538 7.281365 0.7769735 -12.26182 4.0871954 -4.0951667 -4.7265835 -0.72115064 -1.8086115 0.17190816 -0.89634484 -2.1266093 9.066193 -0.98590493 -5.544779 0.5919208 -2.3652048 4.114861 4.3218074 1.8862157 3.0852304 1.2344686 1.7432969 -0.12213897 -3.672838 0.06658436 4.4615083 2.0200639 -9.029157 -0.21582356 -3.436379 6.9752545 -4.236409 2.6362553 2.6675935 6.75771 -3.4961271 4.9586134 4.768786 -3.4636245 1.822515 -4.0387945 -5.465098 -6.0539203 -3.1339734 3.043312 -1.0979278 -3.416352 3.1676123 -2.0750375 -1.9617243 1.747801 4.3628707 -1.1467991 2.664248 -1.671773 -1.3024254 -3.5695126 0.27956742 0.06872006 -3.558427 -2.8371818 9.0884695 7.4193783 8.242937 1.9834135 -4.1022096 -1.0173135 3.1708524 0.43843013 -2.2656775 0.56158555 -5.274378 8.663117 -3.8206556 -0.66369957 -5.6102333 1.4250693 -2.207107 2.3985739 4.7511077 0.6909128 1.6584582 -5.1622014 -1.3681554 -3.7392786 -7.730856 -5.821857 -0.801641 4.529798 3.559082 2.9933941 -7.058974 0.5909129 2.3362129 -3.8694265 -1.8550073 -4.5728974 -2.750385 8.445411 -3.2950058 2.746781 -0.4258257 3.9500115 6.605305 3.3134174 -0.8166942 -3.7737923 0.97183585 8.930247 -8.650091 7.1449947 4.890782 -3.0905302 4.9464912 4.6619263 1.2703112 -8.621604 1.9286736 10.454847 5.3462977 -0.9726861 -2.0991786 0.8189215 9.375854 -3.308264 -1.9211853 -1.6660855 5.0236306 9.186796 -5.082156 -3.1749997 0.4219134 -4.9504676 -0.81950766 6.860939 -5.7883816 -14.957565 2.5939746 -3.1965377 -0.33206332 3.857421 0.64220077 1.957793 -7.8650866 -2.6994107 0.5299025 -4.1065636 -4.261408 6.596459 -3.6012766 10.22969 6.070875 -6.2271304 -5.18608 0.8199544 3.958831 6.4129596 -1.0972034 2.9023762 -3.610079 2.2371283 1.7753134 -5.111991 1.9761395 6.003737 0.27889535 -6.49706 -4.2624817 4.9511747 -2.4119654 -9.824445 6.7256823 -0.1315436 1.8666279 6.2855573 -2.5599306 -0.22044745 -1.8858048 -2.539441 -2.4308567 4.3092637 -2.2876763 -1.2562559 0.60542196 3.7617686 -7.1684155 0.91823375 2.805573 -0.06699121 3.1126077 1.8578873 -4.090335 5.916636 1.5208297 -3.136612 7.5643415 0.5903691 -0.0058255196 5.657256 0.94411886 -1.0541121 4.9984336 -3.2499373 -2.3959105 4.5629306 -11.547207 -5.888598 -4.636439 -5.1842413 -1.62994 7.556806 -3.5816643 3.2009797 -3.1651616 3.8840082 10.098328 2.5691233 -3.6873848 -2.0147724 -0.47193736 -1.6830239 -0.2593882 -0.5100458 -4.9623985 -0.26540083 -6.3276086 -6.3901153 1.1465532 -1.6149353 -1.9176508 4.510734 1.6175114 -6.034214 -0.31186986 2.266234 5.8595905 5.726875 -0.80297416 -4.515748 0.9001585 4.1668425 -4.1942306 2.0218418 -7.9724007 -2.0207589 -4.395541 -7.6496754 5.4914093 -7.7374363 -0.6132003 -2.560691 0.082819596 0.76967955 4.392474 6.0698175 -5.659919 -0.11865239 10.771391 10.748844 -3.4710152 4.632837 7.5125895 0.019786268 -3.729306 -10.763826 -5.698172 -7.3977494 8.458778 4.441119 -2.8170464 1.1409614 1.370343 6.382858 1.6394548 2.0826619 1.7169515 10.470201 -3.8283587 1.3595389 -5.0576997 1.9922707 0.52760136 1.718296 5.704162	Acronycine is an alkaloid antineoplastic agent isolated from Acronychia baueri. It has a role as an antineoplastic agent and a metabolite. It is a member of acridone derivatives and an alkaloid.
689075	-0.029534802 2.6008906 -0.37110102 -3.281247 -0.14690031 -6.1025305 -3.4741833 0.42515802 -2.1646314 1.9310566 7.702953 -5.0175033 3.2434242 4.976748 3.9608035 -0.44172856 3.274618 0.24347326 -7.0322814 4.259965 -1.7229414 -3.1848152 1.1272818 -4.8765244 -0.6430037 -1.4894967 1.9244617 6.5735583 -2.0535436 -2.2177117 -0.32415766 -1.4129759 1.17506 2.8383484 2.4429843 2.5082674 1.2492231 2.0677497 1.6181755 0.033844687 -0.59852004 1.6105247 -0.17141333 -3.8329108 0.95507205 -1.4909222 3.3967898 -2.1377702 0.5892907 3.4849849 4.3682146 0.42844707 0.112351835 1.9574938 -1.0519743 0.74592006 -3.6503348 -0.9838798 -0.48465818 -1.0766506 -2.0531445 -0.561755 -0.990121 2.1348646 -1.0920937 0.1045309 0.7799543 0.56041086 0.945211 0.5277619 2.5588915 0.25032833 -2.0558093 0.7258331 -2.3486392 -3.1194801 -5.99247 6.1299953 4.334581 5.5665236 0.10061027 -2.7450638 -0.91384894 0.7836192 1.0241331 -1.6203204 -3.1415527 -2.1809778 5.3990555 -1.947034 -0.71395993 -2.8624816 1.1945759 1.5411264 0.8385978 0.07614979 1.6029202 -0.59544456 -3.9872417 -0.088089034 1.6557206 -3.706411 -3.9786143 -1.5325104 1.5773194 1.8691742 -0.37037602 -4.2812214 1.5283988 -0.29126865 -1.9399815 -2.064264 -3.7135873 -1.5222803 4.199086 -1.7329792 0.5723334 1.3576045 0.8235685 3.3587377 3.1913235 -1.0038962 -1.591629 -1.7613492 4.734109 -5.375218 3.2913694 3.2987208 -2.230958 1.553157 1.1467577 -0.52912885 -5.5803237 0.33776465 4.248481 3.1165967 -1.1049725 -2.734564 3.7555022 4.5145483 -1.236018 0.45508352 -1.0123765 1.4395304 6.006088 -6.5020103 -2.1101072 1.4702572 -2.864198 0.7039885 3.3499947 -1.506466 -7.1146245 2.654301 -0.90080553 1.6404572 1.6753888 1.2036669 1.8212318 -4.64358 -3.0699258 0.7071809 0.7073939 -2.130607 5.181748 -1.3493763 6.5370955 4.498493 -2.7696378 -2.082883 0.22437312 3.6394436 2.7753825 0.86060107 0.7144187 -0.56093144 3.6339834 0.7218268 -2.8489392 0.94488025 3.4303455 -2.0862556 -5.8937187 -1.836058 1.9442515 -1.520094 -4.9880066 0.9818956 -1.2666535 1.0022801 3.4874017 0.5990854 1.9932563 -0.6342475 -2.1548374 1.125527 5.7955604 -1.4067305 0.6565698 -0.013182402 0.50975996 -3.126431 1.9266466 2.2976286 -0.83044946 -1.1952373 0.4708533 -1.4392443 3.9136376 0.86105597 -1.2282332 3.0446718 1.3741351 -1.933596 2.6085212 0.09899651 -1.3731841 0.49754703 0.5044719 -1.6495066 1.8487465 -1.4925433 -4.5483546 0.49403608 -3.9247532 0.70924157 2.1832354 0.5883907 0.046869855 -1.6514107 3.4860575 5.991244 0.42887747 -2.0762763 -2.3898728 -0.5073212 -1.6975304 -0.49432144 -2.0829923 -2.391083 0.05693108 -1.5125178 -1.1666561 -0.549707 0.6155481 -0.25683996 -0.63013554 -0.12085399 -1.9452698 1.6058863 1.1292155 3.696184 0.5629654 0.15176648 -1.4232354 -0.5516881 1.512816 -3.0223641 0.06549868 -2.9847212 -0.054084048 -4.029981 -3.9767041 0.62927127 -3.59568 1.0641719 1.520484 0.854178 0.9903039 1.3810192 0.8403678 -2.5464394 0.72073054 5.6116915 2.3823545 -0.76450586 2.1233325 3.695789 2.003758 -0.09596355 -6.5674605 -1.2909979 -3.1482124 3.6057642 3.0074482 -1.9148821 3.3234715 -0.62643087 3.1249752 1.4001272 1.059381 0.70055634 3.052763 -0.8115542 0.710983 -3.0165849 1.5389893 -1.3842384 2.0179806 3.2165525	Methyl caffeate is an alkyl caffeate ester formed by the formal condensation of caffeic acid with methyl alcohol. It is an alkyl caffeate ester and a methyl ester.
5328779	-2.0808418 3.8550913 -1.2299095 -3.805037 1.4291803 -6.7551594 -6.9744043 2.5513074 -5.111874 3.7487853 6.894733 -5.144749 4.3437586 3.0653238 4.039982 -2.3994732 4.232843 1.2399578 -10.252396 4.403418 -2.9289184 -1.9094828 -0.2206518 -8.622902 0.3565927 -0.8411955 1.908326 7.680349 -3.639647 -5.042938 -1.2520988 -2.060214 2.4201937 3.7773933 1.0951954 3.8195705 3.0403244 3.1710885 2.2251976 0.19502361 -2.9084637 1.3185474 0.5564231 -4.463826 -3.0751557 -2.9444864 7.2565904 -3.2812417 -1.5813171 3.5497944 8.214167 2.1332152 2.5044854 3.8011944 -2.5578942 -0.58931494 -3.7646458 -3.385841 -2.748784 -1.6279867 -1.7955391 -1.2320523 -0.016745161 2.5178828 -0.85780054 2.3112977 0.37993038 -0.37489116 -1.2255514 4.1296644 2.2677867 3.456303 -4.577632 1.433843 -5.010484 -2.216043 -6.10313 4.4141684 5.915271 7.4797797 1.3881948 -3.63929 -0.9011517 2.9061964 -1.1126966 -3.2238564 0.45681885 -2.3460948 8.109885 -0.9867092 -1.4871566 -6.8696456 -0.13235295 2.9375443 1.3213161 -0.16499928 1.5522602 -1.7192943 -7.3847613 0.9700063 1.8626926 -2.6295571 -5.3254323 -2.4332776 2.6079438 1.3868549 0.4699082 -3.9843054 1.477072 1.7177556 -2.7282965 -4.0798597 -5.4908586 -2.74464 5.008933 -3.5022297 3.130594 2.099415 -0.22236419 6.0364976 2.5111341 -2.9890053 -2.9806397 -1.7253397 8.05642 -6.5850763 5.363916 5.6362376 -0.5481237 2.795243 4.4855695 -0.52263224 -7.6535916 1.6961758 6.0850806 2.7794757 -4.195697 -6.159289 4.009482 4.715389 -1.8920387 -0.25321922 1.8701769 4.269041 10.00704 -9.040555 -2.815869 2.2989507 -7.3429613 1.6109471 7.940742 -5.347176 -9.427332 3.4880407 -1.137528 1.4592627 3.0829692 1.4465001 0.72980803 -6.354006 -3.5148234 -0.7824453 -1.501846 -2.1908689 6.8151946 -3.214745 11.223825 5.3643055 -2.9545536 -4.873969 -2.8878634 0.46078676 7.264887 -1.8347063 3.6331053 -3.9280498 6.018197 -0.49390075 -7.916934 -1.1340294 7.7972603 -1.8760252 -5.7302094 -2.0446239 4.032842 0.44086057 -7.497955 1.5497774 -1.702336 1.0838643 8.21359 -1.2646476 -0.18711117 -2.204803 -5.6654143 -0.66505414 4.955584 0.124712124 1.4201502 -1.2509081 0.50183165 -8.743822 2.5836837 2.781151 -1.1324978 -2.091378 0.7309329 -1.8096932 6.6555862 1.9644302 -1.7353127 7.743164 2.719842 -0.68001056 5.8971167 1.700038 -4.645054 3.8392222 1.8630438 -2.5542161 3.7176673 -4.9410334 -6.454993 -2.154938 -7.3653584 2.894738 5.418197 -1.0654413 -0.2576051 -1.6327755 1.8737494 9.598144 -0.5185447 -1.9842921 -3.6569023 0.8564303 -3.989547 -0.36843663 -0.1839481 -1.8487738 2.575944 -4.2589192 -1.7846891 -0.9924632 -0.26871768 -2.3111556 1.8737777 -1.6190407 -4.656095 4.777183 2.2858543 6.7551084 4.810816 0.22403637 -4.6385393 -0.23811004 4.1860046 -6.326021 1.4209769 -5.893618 -1.0068941 -5.1026273 -6.390082 -0.34785873 -5.7651243 -1.3212628 1.3402988 3.9420848 2.4339936 2.4642901 1.9215095 -2.0310524 2.3095217 10.747199 8.711203 -4.7021146 2.8571086 7.841199 0.9147488 0.089795195 -8.853389 -6.5576406 -6.6983185 5.365877 4.875307 -2.1568882 4.351423 -1.018356 4.7369404 0.8033595 3.897293 1.7456943 5.18483 -0.55687606 2.2715373 -5.020785 2.6501622 1.2353863 3.2393582 4.3734207	Tyrphostin B42 is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid with the amino group of benzylamine. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antioxidant, a STAT3 inhibitor, an anti-inflammatory agent and an apoptosis inducer. It is an enamide, a monocarboxylic acid amide, a nitrile, a member of catechols and a secondary carboxamide.
1188	-2.288672 4.0354958 -2.2582324 0.83624613 0.48624173 -3.3238068 -1.1370972 3.4365249 2.6572204 -1.837801 0.27533424 -3.52103 1.7524168 7.186951 0.89270866 -0.31808358 0.38231736 2.112453 -7.4960084 2.6756563 -3.815512 -1.9708441 -1.4366953 -2.5478907 -2.2685094 -1.4324075 -0.53242826 2.170761 -0.92929673 -1.8122834 -0.3664832 -0.9706012 3.5491133 2.9740486 3.4538221 3.4118345 1.1998049 0.6555481 0.5192425 -0.74017596 2.4113455 -0.37203586 -2.222961 -2.9549353 -2.0706506 -0.20701453 2.4216402 0.89968705 1.1399027 0.007869685 2.8373406 -1.2278128 0.7241501 3.0600867 -0.42001182 -3.9088016 0.7129879 -4.198862 -3.4322238 -0.77989507 -3.0118504 2.0676274 1.5004175 0.87768525 -2.8145175 1.3041351 -1.6001046 3.8976078 -0.53862727 0.37061635 0.5395477 1.3100566 -2.202434 -2.8515928 -1.4247563 -0.27833182 -2.73197 2.5685427 3.6035922 4.957681 0.3214605 -2.7269416 2.8584635 3.1261768 -2.6074336 0.4901615 3.043453 0.71828973 1.2784395 -2.7998943 -2.7211173 -0.7291313 0.37654972 0.3599634 -1.2417544 2.1734786 -0.25095573 -0.84747076 -2.4116654 -0.56664246 -2.4165742 -0.9579127 -4.3602896 -1.1942058 4.636978 -2.070976 3.4665627 -0.55037636 -1.3364606 2.132697 -1.13004 -3.450596 -1.3463961 -1.7524658 4.097585 -1.9254895 3.224664 -0.35873443 2.94294 4.010991 2.2859423 -0.6143082 -7.0546007 -2.306567 3.9962502 -1.4377173 6.170751 0.67028606 1.7424568 3.499804 4.458036 -0.2755493 -5.6711507 2.083234 7.846184 1.1438301 1.8106271 -2.2939026 4.2236886 7.5604725 0.73237324 -3.2734916 1.1733634 5.6966324 4.760233 0.17356983 -0.3975865 2.9410512 -4.306616 -0.18148303 2.6580338 2.4991038 -11.456158 -1.0048805 -0.32161528 -2.7069287 5.8814545 -0.52337474 0.65433985 -5.296487 -0.028718038 2.0519667 -5.632723 -1.8734218 2.752828 -6.099825 4.4956765 1.6617886 -0.7616069 -1.617319 -2.3721452 -1.7686629 3.6231887 -3.8901122 2.7878542 -1.3816023 0.95330685 0.06636527 1.7758093 2.4277751 2.2870283 -2.1182768 0.11068144 -1.0071403 4.9012766 -4.8963943 -2.6032717 2.5767462 0.41310072 -2.8244233 7.5446577 2.141723 -0.50731874 -2.1992023 -3.5457523 0.8093788 1.0144085 -2.9973116 -2.5285323 -2.1702335 2.2400284 -5.332667 3.2911832 1.8006784 0.14718887 4.0138507 1.625377 -2.595391 4.1116767 2.321204 1.9506176 5.150478 2.5047112 3.6413267 5.3191147 1.6692437 0.6699664 3.0106752 -2.5179603 -0.7883741 0.038079128 -6.9483466 -2.7097332 -2.002965 -4.397232 -2.4166915 2.293025 -4.954579 1.6290325 -4.518906 -2.5133734 2.5638437 0.21651874 -0.5890224 -0.6979015 -0.8745954 1.1854869 0.1981097 3.231108 0.2814101 2.17873 -5.475409 -3.7129533 -0.87252444 1.5287848 -1.6545929 2.9599912 0.51026386 0.28324983 1.5280625 4.2240753 1.1203585 0.8553676 1.6312509 -2.9106658 1.1407689 2.1080587 -5.6182857 0.8714707 -1.7028637 -1.0454578 -2.8779962 -4.6423836 2.723717 -4.5437613 1.1360644 0.4254907 0.59601665 0.9361465 0.1701971 1.9375421 1.3926355 -0.37101424 3.2105668 3.5337532 -1.5068246 3.3457704 0.7522499 -0.19730005 -3.1903884 -2.0957136 -2.7782102 -2.8168468 2.2463465 2.349246 -3.030447 -1.221258 0.59113955 2.7497838 -2.280654 0.3953665 -0.37964198 3.7756145 -2.3141048 -0.1362753 -0.8158907 -0.42694163 0.15301651 1.0101323 0.55329263	9H-xanthine is an oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 7H-xanthine.
52931520	4.764917 6.509268 -2.7943075 -4.7403135 -4.6545854 -8.430944 -5.653496 0.3394877 0.5465451 10.05253 6.919437 -10.40908 -2.0201046 11.628328 2.2427788 0.5028769 8.145817 -3.0858164 -11.721357 6.7266436 -9.723742 -9.75475 -9.77805 -3.425323 -9.765384 3.56583 1.3055581 17.544119 -1.9989988 -7.6267457 1.3664963 0.96187466 -2.9709387 7.2158685 12.629378 2.317549 -3.7333882 5.5870504 -6.902767 2.1020107 -4.5818167 -0.31096748 10.085122 -1.6724925 -3.7466574 -3.9660273 3.0136046 -0.2879907 -1.8076708 8.179394 6.17811 -3.1336029 6.235302 -0.75009495 3.604111 4.3061533 1.955042 5.547623 -0.89184207 -1.5021343 4.8885827 -9.710449 -2.0194206 11.552528 -3.2863293 -1.2688367 3.9467072 5.5749593 1.9345119 -4.2939544 -4.877782 3.0979657 -7.34607 0.08730379 3.6917305 -5.938039 -3.5704505 11.815642 4.469358 5.1388516 -4.562455 -1.1752231 -0.69854593 9.012726 3.553204 -7.377376 7.3140125 -3.485201 16.311317 -6.405588 3.9528341 -1.5886016 -2.2977972 1.0077317 -2.913101 6.7937903 -1.9725895 2.5258625 -4.295065 -0.60256374 0.8248018 -7.506628 -10.368998 -0.09950372 5.258929 4.1994534 -7.8791842 -5.1309247 -5.6800323 8.95807 -10.439866 1.6436852 2.194405 -1.0788021 6.9572825 -6.243864 -1.8234775 0.42994884 6.861386 9.559212 5.8464484 4.2633705 -6.0008426 -1.9230249 6.9549108 -12.195412 11.489993 7.8381433 -5.894138 7.7402916 7.7972026 1.3748658 -9.988855 1.6703763 9.3047495 1.9594185 5.69575 4.951817 11.372286 6.584245 -8.3382845 1.2501844 0.7352395 6.395636 3.1771255 -7.450037 -6.6704373 6.241858 -6.200855 0.64230454 -2.362557 -3.6972532 -9.926723 4.2594786 4.202019 -3.2066028 7.5807495 5.8663883 8.392532 -3.3517728 -7.3743706 3.2671995 -7.4824724 -6.275601 -9.76645 -2.7317412 10.106839 2.553529 -5.8576837 -1.8930838 -1.179868 6.416963 0.8355832 1.8584948 -3.4299772 -4.910744 2.9921181 11.135782 -5.7438374 -1.0699016 -2.061775 6.251712 -8.636799 -0.54086787 6.349165 0.9755105 -1.7358607 1.3333374 4.826682 5.9415216 7.936834 9.74372 4.4351387 -6.993351 1.7559584 2.8754077 7.451661 1.6130642 3.0460815 3.9283247 2.9045544 -1.0739526 7.3108025 8.260954 5.3129725 4.648059 2.9628665 -2.0968745 2.710739 5.489169 0.21081638 -1.3323574 -4.510605 -6.806195 0.63983893 3.3838284 0.15393597 -3.0537694 0.6092957 -0.96104026 4.020044 -6.224748 -4.307007 2.0516431 -3.7282016 -7.593667 -4.8487206 1.3565463 -1.8375678 6.68799 1.0069122 -0.12025955 4.2203145 -2.6568618 3.3921351 2.5497913 6.230678 0.3452022 -1.1366886 -8.905381 -7.3360777 -2.035227 -3.1150491 1.1508282 -3.3461258 0.4699698 -1.5379862 3.6147826 -3.2994134 -4.8724785 5.331945 1.744281 -2.7035227 4.481285 -0.11215636 5.586701 6.8194876 -4.572084 -0.3015374 3.4382477 -5.842662 0.4969012 -4.772998 1.0143096 -3.9281678 -2.430854 3.5902407 -2.7747693 6.233041 -1.4244384 -2.2233093 -3.1002328 -4.8766294 6.624824 10.123492 0.38705477 -1.1033027 -1.9144201 0.35689485 -8.478044 -11.105869 -3.1416206 0.34833968 1.9251802 4.0622406 -7.712196 -11.732075 -1.1934035 11.289032 4.891427 2.9730873 -0.2548953 13.673773 -1.5514042 -4.067214 -13.5660715 2.3673656 -2.899605 2.0042853 6.0973196	(25R)-3beta,26-dihydroxycholest-5-en-7-one is an oxysterol that is 7-ketocholesterol which is substituted by a hydroxy group at position 26 and has R-configuration at position 25. It has a role as a human xenobiotic metabolite. It is a 26-hydroxy steroid, an oxysterol, a 7-oxo steroid, a 3beta-sterol, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
9600413	2.6027536 4.9157386 -3.3414369 -2.4627666 -1.5680734 -7.003839 -5.8398447 0.2543096 -0.70479363 6.4186344 5.8598413 -7.8198442 -0.42137283 9.056263 3.2411554 0.75339395 8.714695 -0.83558 -10.625846 6.5991716 -5.2129636 -6.4191284 -4.6177964 -5.491353 -4.846842 2.0462143 0.018235013 12.874719 -2.715705 -5.3298445 -0.52730316 1.890222 2.2310863 6.016069 5.6541324 1.7206957 -1.3387873 5.1615634 -2.439086 0.58832777 -6.405905 3.241304 5.906873 -2.104083 -0.10319668 -3.6270046 5.7910056 -4.35244 -2.209361 6.010434 5.3772144 -2.7276 4.3374934 1.5241382 2.0075147 5.318077 -3.2370465 2.7421532 -2.8849058 -0.019866258 2.072175 -5.313097 -2.6510637 6.877477 -2.8416927 -1.6122468 1.1526545 3.545243 0.42638958 0.123589516 -0.6031679 3.977162 -2.953494 0.50493973 2.1328382 -6.2907906 -6.1438184 9.29197 6.5545373 6.3662524 -1.4520767 -4.7561874 -1.8245249 5.278163 1.2035303 -6.116149 2.7704325 -2.1379576 11.627427 -4.704297 1.855424 -4.2682714 -2.7261415 2.6684961 -1.0342836 2.855793 -0.3868642 -0.9808614 -4.0983 -0.81163466 1.1573992 -8.111151 -9.804982 -1.652365 7.1349406 2.9450672 -5.4813013 -6.8750935 -3.4177706 6.2903266 -6.403455 0.4125173 2.1735857 -1.1035116 7.3238783 -6.87984 1.5633323 0.13584726 3.2093313 7.367908 2.8513403 1.1873533 -4.9368567 -3.6521282 8.448345 -8.88104 8.730846 6.3358703 -4.1250114 5.706294 3.3839772 0.9186411 -8.945237 2.3595793 9.18186 3.9231331 3.018893 0.53309715 7.353973 6.6328216 -6.303948 0.22191074 0.10249519 4.1986375 5.363522 -6.404612 -5.446364 4.4203477 -6.3223486 2.5648892 2.6278613 -3.031622 -7.5283637 1.7712404 2.5732746 0.32035768 7.393955 3.5829127 4.76187 -5.037036 -7.954281 0.9034849 -6.4073234 -2.6791954 -4.3916345 -3.5204995 12.446218 2.8362434 -4.0219965 -3.3200462 -0.8187806 2.3576727 5.2673955 -0.06504068 -0.9057394 -3.012803 3.313037 6.1844196 -3.9978328 2.8964632 2.0513763 2.6681325 -8.764445 -1.9877867 6.2232356 0.00019772351 -3.8380256 -0.11818016 0.90008366 3.1610339 8.379014 3.4196491 3.8935294 -3.6891682 -2.7316647 1.2067504 6.09591 -0.5485301 1.4041318 1.0179363 1.8362069 -4.1597066 4.15264 5.494212 4.1752543 3.5930684 0.95943576 -0.4444001 3.2491572 5.2258925 -0.77923054 3.595989 -1.3481822 -4.171922 4.7548256 3.11831 -1.7266624 -2.2162702 0.41225815 -1.1915112 3.673748 -7.4249434 -4.8361197 0.04415846 -3.032436 -3.5537624 1.1141492 -1.2209549 -0.63111776 0.9802317 1.1806837 3.1873426 4.0539293 -1.6190467 -1.2811689 3.2589219 1.145098 1.6097736 -1.4226899 -5.187982 -3.0171301 -4.9841094 -4.806891 2.8327994 -2.9206166 -3.7326326 2.439396 2.7371376 -1.9678407 -2.082566 3.1265802 3.9497404 -0.9689015 2.6604035 -1.7241126 4.1723514 5.3148704 -5.7276773 0.32680365 -1.6515071 -3.3417668 -2.1822293 -5.357606 0.18596414 -7.683831 -3.5537832 0.21662882 -1.2056074 3.1384697 0.98199195 -1.7215941 -1.5760394 -1.5114706 9.305724 10.676114 -2.7704847 -1.0585215 -0.15574071 -1.7901456 -4.1908703 -10.238387 -7.3075747 -1.2208507 2.9946792 2.8137822 -7.527409 -4.588866 -1.9050944 9.81814 3.4254503 1.7812983 -2.5269513 11.253861 -1.2796345 -0.40151858 -8.31366 2.7543142 -2.2532265 4.0571046 6.3276086	17beta-estradiol 6-O-(carboxymethyl)oxime is an oxime O-ether that is a derivative of 17beta-estradiol having an O-(carboxymethyl)oxime group at the 6-position. It has a role as an epitope. It derives from a 17beta-estradiol.
24848381	9.487768 13.700008 1.9696162 -6.251624 -10.492565 -13.5559025 -16.451475 -5.7532873 -1.6427258 8.106759 19.002306 -10.44079 3.4422998 21.476322 6.1936154 1.7148411 21.968536 2.3753774 -15.017717 14.799949 -2.7325199 -7.314206 -10.8741 -7.081625 -7.1178393 -5.4143763 -2.0629098 21.34958 -5.5046434 -9.536143 2.1878011 -8.141923 -0.8195946 13.154716 11.903514 0.5933008 -1.9836063 16.449572 -0.81637365 -4.1687236 -6.162336 8.626781 13.36072 -12.321553 5.141678 -8.483084 5.3124394 -5.027697 -1.794266 4.61593 16.93276 -13.7292795 6.695 6.470691 -2.4561949 7.6327 -8.301038 2.4632523 -10.91579 -1.630273 5.4354973 -4.7140584 -11.566543 26.745062 -3.723008 -3.5216446 -1.0950018 1.6216978 2.0871568 1.6200094 -6.110358 1.4828446 -8.565153 -1.7483623 5.2026854 -5.4127493 -10.32334 24.237026 14.46829 20.62463 -0.56738454 -7.153201 -2.5255215 18.04798 1.0725899 -14.61587 0.58865535 -10.276733 24.521067 -6.236999 3.8473 -1.0660195 -5.0003533 4.265487 -3.5288317 15.17483 -1.9742771 1.6082985 -9.580797 -3.321227 1.4906774 -17.159424 -17.189886 -2.2974403 6.9564037 8.933799 0.4836478 -22.277029 -6.241298 15.397715 -5.9594955 -2.481921 -3.1163914 -1.3090535 23.856148 -7.363515 1.3356681 2.6123068 9.599516 10.626407 4.96351 2.1374097 -10.849472 0.43875852 22.96698 -26.233627 19.191006 8.22989 2.3472805 14.56651 6.867738 -0.65487397 -26.489393 10.391588 22.52435 10.050255 3.6510217 0.5512534 14.054823 17.64044 -9.77319 -0.33475542 -0.83002055 1.8962994 12.128893 -12.938715 -11.429632 9.610334 -5.8560567 6.189059 0.022572607 2.224662 -25.62357 2.827163 3.473009 1.6405237 7.856812 6.6426754 12.129761 -10.366295 -12.536907 1.1317523 -11.632103 -7.4252677 -0.8086263 -6.9120955 24.346888 13.238624 -17.913877 -3.7530823 0.6188269 11.587954 8.30509 -0.61873215 -0.2782897 -1.2717273 6.568992 12.935633 -8.985851 3.0786004 0.8271028 3.907145 -15.655179 -3.862769 11.371315 -8.394221 -18.989899 11.595461 -0.2529997 4.866955 17.616142 5.959854 3.3834274 -7.375942 -1.7670785 0.22531985 19.180395 -4.7455688 3.7651143 5.989039 9.116662 -5.394244 7.346362 10.906298 9.104721 7.7052674 8.173017 0.85919964 9.040572 15.771251 -4.3474936 5.378882 -0.69797915 -9.025237 12.7201605 0.76254725 -1.3162463 -2.4027317 0.665102 3.2627897 12.979029 -14.663951 -7.0524254 -4.399497 -13.964517 -8.86308 3.9484193 -4.7095065 6.03448 2.595445 8.849239 10.663066 7.2620716 -6.3477545 2.9912844 6.184061 -1.7025112 2.1354635 -8.885847 -9.380408 2.3988466 -9.243839 -9.373467 1.995322 -12.402277 -9.782091 2.837298 8.15089 -10.266841 -1.8838457 6.6945357 7.766212 7.9188023 -1.7214048 0.17546532 4.9373746 3.5455136 -11.135803 5.3785596 -8.189255 -8.19847 -3.8225338 -14.698617 -1.1858718 -14.755411 -4.361445 -2.6526172 -2.1435056 10.737284 2.0474153 6.4721947 -11.184693 -2.7665253 25.066647 17.907694 -9.613374 1.8513545 10.106281 -5.7230372 -9.999266 -26.896587 -12.421288 -20.076984 11.05228 7.436159 -9.691791 0.4564832 -1.3598821 12.481655 0.6008034 9.913681 0.3283983 29.924574 -4.822342 1.1667376 -16.203354 1.3125283 -8.120664 6.1337986 15.924691	Vincristine(2+) is a vinca alkaloid cation resulting from the protonation of the two tertiary amino groups of vincristine. Major species at pH 7.3. It has a role as an antineoplastic agent. It is a conjugate acid of a vincristine.
637920	0.58516693 0.7257519 -0.303744 -1.3138211 -2.0555139 -1.9452473 -1.7782487 -0.26966882 -1.5081483 1.62097 3.4207487 -1.1524456 2.1311023 0.4797214 0.29924488 -1.4921274 1.2067273 -0.36697602 -2.7854342 0.7070692 0.36196285 -1.4039391 -0.1708478 -1.8109517 -1.8085238 -0.85702634 1.9568561 3.1289463 -1.1334567 -1.4472979 -0.52554417 -0.8166091 -0.4682164 1.2200307 2.723797 1.49726 0.6861445 0.53845865 1.2407136 0.66942036 1.4522488 0.6518585 -0.6102031 -0.9023595 -0.6172704 0.11860639 -0.2749864 -0.7371792 -0.15523267 0.2401017 2.4273105 -0.1142294 0.1983329 1.241506 0.1758569 0.14577526 -1.11779 -0.09371886 0.19084837 -0.8660267 0.54922414 -0.2269576 -0.052031577 1.9576131 -1.1954763 1.1256225 1.5139164 0.811908 1.4752867 -0.9695878 1.829049 1.0819085 -2.3070529 -0.2503996 -0.58839464 -0.77203333 -3.2342987 1.3130428 1.5884087 1.2610883 -1.4793669 -0.49837983 -0.3061949 2.3694544 1.1718779 -1.3266793 -1.5513744 -1.2348032 2.1849682 -0.73130643 -0.57509625 0.43936962 1.4178294 1.2932857 -1.099692 0.005877994 0.8137223 -0.45510313 -0.6207646 -0.40568134 1.6842382 -1.5479296 -1.2295939 -0.8007669 -0.5595617 1.0777669 -0.58748424 -1.011503 0.35684222 0.54734707 -0.25680068 -0.33307242 -3.0217857 -1.7333986 0.13350968 -0.42065307 -1.3458987 2.0731883 0.55748475 1.7654879 0.7432915 -0.5733305 2.1768534 -0.51473254 0.7603649 -3.0298145 2.5678492 1.4681323 -0.7269936 1.3568586 1.0048767 -0.9325698 -2.6128664 1.4456903 1.261729 -0.82704675 0.42304772 0.20984702 3.1053693 2.1653607 0.5108092 0.0675225 -0.6498018 1.2948319 1.7475902 -4.519883 -0.9390093 1.5642499 -0.543015 -0.8360679 -1.6856211 -0.2727406 -2.3080308 1.2849832 1.294285 -1.2126081 -0.64281535 1.4774163 2.2195094 -1.7822224 -2.4756994 1.8187476 0.8168113 -1.2668127 1.3281927 -0.1730268 0.99020624 2.8116324 -1.938737 -0.050214507 -0.19736178 3.3470838 0.17270684 1.5070329 -1.1374484 -0.011936754 2.3510404 2.0441802 -0.10107395 -0.8699941 0.53428686 -0.22639138 -2.7638614 -0.4977284 0.43170255 -0.2826323 -2.8486202 0.25274065 -0.25565004 0.5697953 1.05014 2.176384 1.4713914 -0.7588518 1.2637559 1.2427804 3.04935 -0.63400835 1.2177889 1.3319647 -0.09288126 0.3133172 -0.11286033 1.1528896 -0.83365935 -0.79133373 0.9647967 -1.1690946 1.4095907 -0.3264755 -0.3272066 0.4060568 1.538785 -1.3312621 1.3816769 -0.093052566 0.36022615 -1.5570995 0.16176102 0.3865955 -0.006391868 2.4281013 -1.3737562 0.96578884 -1.4751985 1.8177522 -0.41872215 0.27326533 -0.7716705 1.2593172 0.5114689 1.1059868 0.044641137 -1.189721 0.77690846 -0.49276108 -0.84393024 -1.6463124 -1.6707709 -1.834585 -0.7685244 0.6230974 0.29799253 -0.81989926 -0.46678376 0.2933945 -0.46249685 0.51459366 -1.3836625 0.8584471 0.6054962 0.798 -0.37074798 0.26307693 0.09966596 -0.8907755 1.2504938 -0.09079379 -0.23714845 -1.0336014 0.34409815 -1.1915314 -1.7463852 -1.1023704 -1.2170136 1.4731176 1.6833056 0.6749464 0.9891616 -0.42504066 -0.43143237 -1.4720254 0.75987667 1.270911 -1.6853935 0.3088725 0.16581564 1.7869647 0.50784504 -0.3071522 -3.2497447 2.8542738 -0.5852666 0.7282598 -0.009592332 0.78734094 -0.024974553 0.4831705 0.85555315 1.7361757 1.466178 0.8118723 -0.18735515 -0.26937336 -0.2072276 -0.77219856 0.17753951 0.29545224 0.14557277 0.92732584	(3E)-pent-3-en-2-one is a methyl propenyl ketone in which the double bond has (E)-configuration. It is a key odorant responsible for the chestnut-like aroma in green tea. It has a role as a flavouring agent and a plant metabolite. It is a methyl propenyl ketone and a volatile organic compound.
25271599	7.649824 21.97058 5.2062697 -9.667169 7.973162 -26.364315 -4.6228657 17.49925 2.2899637 14.79214 18.857063 -17.558279 1.0036002 7.3260946 5.399769 -9.946995 7.3387833 2.4930186 -37.31471 13.954795 -21.05158 -18.533972 -18.048605 -22.979937 -17.713366 10.676824 4.8837895 22.427002 -10.341911 -16.304249 0.5919384 -1.7931141 3.1492908 18.469069 23.579983 10.779551 1.7880081 25.070797 -0.30626053 6.248713 -12.419658 -4.1201634 -5.8280745 -8.941543 -23.18322 0.2455853 5.5955634 1.4837322 -2.475512 12.424991 23.352425 1.6028742 14.383873 13.662579 19.610659 -9.236818 2.6534033 -0.99260104 -7.1626887 -14.861458 3.231683 -16.74123 11.429731 23.172146 -1.5456312 -0.31826112 4.7494097 1.204804 7.357839 1.4505885 0.94230455 5.6786914 -23.216173 12.195267 -1.713154 3.607515 -18.585207 12.863455 6.7206326 7.096744 -11.891399 -9.529834 -0.1819762 13.51627 2.835646 -2.7986171 12.630026 6.9164486 22.160065 -14.141835 -2.741134 1.7252595 11.020501 2.7738066 -5.8542657 -2.0963643 14.755869 -3.0420122 8.713573 7.4779534 13.020413 11.320182 -14.188773 -1.6437654 -5.1009493 1.3662726 3.0998113 0.7095756 9.397339 25.980268 -19.819046 -0.78255534 -16.489647 -4.7002873 14.29937 -3.582959 -4.9260936 5.0552397 16.568071 18.703703 23.506393 0.5120603 -26.784178 -0.6431592 13.741182 -29.721071 31.704617 20.196222 -4.0859404 24.057241 18.406948 -3.7205262 -19.916805 21.44667 30.087334 -1.5139229 10.774052 1.509225 33.068825 16.79703 -4.4850297 -4.274228 5.1422977 18.48113 32.02538 -30.636217 -10.312346 31.721685 -27.962116 4.0841594 16.996695 -0.06462504 -26.433758 5.9549675 -10.496724 7.442704 21.223833 25.602087 31.339844 -12.822928 -18.827951 2.8064272 -24.602697 -13.148942 13.336534 -9.801337 32.222435 17.41468 -17.514542 1.3024172 8.520804 16.653631 11.035188 -5.383751 -0.094509736 -6.305628 30.864805 10.995259 -8.517199 -9.867068 1.9255091 -2.040023 -9.0669565 -1.3324232 19.243944 4.173415 -3.11426 -4.698542 4.9369335 2.7103674 16.13183 17.589386 2.2783873 -5.2606893 -4.138133 9.45474 4.0651937 -0.7392978 0.83506674 -0.5923778 -10.60134 -10.38092 13.886349 16.936098 3.3008814 -1.3978409 2.9619198 -4.343594 11.902377 12.315101 1.4114995 4.7414746 4.2904115 -1.891893 2.097522 10.869481 -8.864788 6.9113135 16.417149 -3.5417132 -5.6256194 -4.6658673 -11.233093 10.778279 -25.462431 -7.874944 -8.970459 1.1955534 -1.3264894 2.2541795 -0.36504132 13.522879 -9.444661 -7.4853735 -1.1093855 1.7811874 22.956734 -4.2977076 -6.2973156 -5.08541 4.6747284 -1.8482403 0.44755036 -6.4093943 12.849941 0.7827065 2.4910643 -10.280054 -6.0327287 3.9120347 17.059433 7.083782 4.5310683 2.2084591 -1.6603796 6.06379 8.011607 -24.441135 -9.278124 -5.4966 -2.5969617 -11.994674 -5.9382677 -4.89954 8.789935 -3.6164134 10.393947 -0.8886973 12.810483 -7.912177 -3.076464 2.9376304 13.126929 -1.1466031 20.37587 12.206716 -5.57007 -14.252569 4.495823 -0.383752 -1.7635738 -5.9080143 -9.972399 -0.25554687 16.057732 -6.863594 1.090243 -7.1077127 12.230067 -1.2322099 17.496603 -3.0426402 17.086756 -5.492963 4.457077 -19.925974 0.87864053 8.206983 8.358717 9.596636	Hexadec-2-enoyl-CoA is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexadec-2-enoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a hexadecenoyl-CoA and an 11,12-saturated fatty acyl-CoA.
70698361	7.377705 6.129788 -2.4312384 -4.612514 -5.2871056 -7.055191 -6.3330894 1.1611685 -0.12837929 9.502137 6.7283845 -9.754486 -1.1666702 10.551488 1.1637776 -0.41848248 7.378995 -2.127853 -6.7345448 5.5711665 -10.710294 -9.939676 -10.701147 -4.310354 -9.669733 4.4192996 2.0592206 17.678738 -2.4980228 -7.717712 0.6634036 -0.6449727 -2.4300542 7.921956 12.320504 0.67047465 -2.310504 4.3676047 -7.582728 4.158791 -5.40576 -0.24835509 13.797236 0.08706736 -4.947484 -3.9399261 3.7357833 -1.0426521 -3.1347177 5.4482603 8.243933 -4.0521746 5.879712 1.32681 2.6509647 5.1196 2.7018692 5.0166154 -0.7346908 -0.8561179 4.633021 -9.23407 -3.003891 12.081143 -3.3331401 -1.582393 3.5222425 3.9065459 3.1986554 -3.2767787 -4.246067 3.9905596 -6.6172366 -2.3373096 2.5943236 -5.5801244 -2.783262 11.03422 4.3606124 5.284801 -4.389993 -1.9965744 -0.74600154 8.489557 3.8227146 -7.812483 3.4703913 -3.90761 14.958985 -5.2602425 3.505536 -1.2066634 -3.6209197 1.9467329 -3.7298584 6.4026155 -1.8687357 1.8209223 -6.0100503 -0.9598776 0.4178366 -8.569871 -8.88995 0.121608 4.0660834 4.468287 -8.618344 -7.6299405 -4.939508 8.8874035 -9.135911 1.6188102 1.1931771 0.59666765 6.2322273 -5.4678283 0.013238728 -1.2458974 7.8153815 10.208442 6.050077 3.3006964 -4.862777 -1.967426 7.3784075 -11.766199 11.926275 6.6723113 -4.4181805 6.223526 8.165079 0.46030954 -10.275498 1.3857095 8.825352 2.3628223 4.939236 4.36536 10.125349 5.762934 -6.58502 0.85084033 0.96468014 7.730405 1.7007632 -6.9180975 -5.745799 5.4613338 -4.595374 0.10676214 -4.6132236 -3.5932286 -8.915181 3.5090294 5.275481 -4.3611894 6.0094123 4.877187 6.623421 -2.6626468 -7.723467 2.9649584 -6.229569 -6.989959 -10.660694 -4.2650585 7.7593956 2.8247118 -5.3088446 -2.448102 -1.7334058 5.228464 0.06425241 2.2199278 -2.9004393 -4.792968 0.13217734 9.909077 -4.244273 -2.059205 0.38711962 6.1859136 -6.907847 -0.42350355 6.6616817 0.8413371 -3.5708566 1.4726441 3.8538451 6.2810416 7.8492885 9.396066 4.4687095 -7.398783 -0.33805954 2.0171938 7.0680614 1.4603362 2.4318287 3.450542 1.5220332 -0.21204862 7.6581774 9.833188 3.6909275 4.196302 5.280155 -1.5412872 3.3187344 6.0765204 0.28268018 -2.9601867 -6.1377892 -6.241587 2.26179 2.66426 -0.6764991 -4.1796865 -0.24246451 0.44709617 5.3085537 -5.4152403 -5.511196 0.52444416 -3.4533432 -8.381527 -3.87862 1.1849774 -2.8307433 7.436231 -0.19648895 -0.36584723 3.883309 -2.6661878 5.2596827 2.9013572 5.526921 0.33849043 1.1062695 -8.072005 -6.132942 -2.33869 -4.3943887 0.94441795 -4.6407037 -0.22323744 -0.7093703 5.34785 -4.2781367 -5.2554445 4.9059577 2.3718407 -1.2833823 3.125993 -1.7068617 7.1139545 6.9901223 -5.417064 1.175939 1.383923 -4.9803934 0.8686442 -5.6404138 0.35323662 -4.923586 -2.3037007 3.3625956 -1.6630424 7.090903 -1.0439283 -1.0260744 -3.170578 -2.3581684 10.633256 8.309747 -2.1256416 0.88357246 -0.60609466 -2.4844933 -8.800165 -12.861627 -2.6127772 -1.2531183 0.7140665 3.4798858 -7.577173 -11.515574 -1.285734 10.673573 4.523212 7.090906 1.257159 12.727652 -0.42530477 -5.0173454 -14.164077 1.3631386 -3.6669855 2.2774248 6.62381	(25R)-Delta(7)-dafachronate is a steroid acid anion that is the conjugate base of (25R)-Delta(7)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25R)-Delta(7)-dafachronic acid.
68144	-1.0751143 3.3549223 -0.5024579 -3.657113 1.0581305 -4.8202453 -2.595264 3.4061856 -3.6044023 1.9898192 1.7211924 -2.7256098 1.1519305 -0.29381534 1.2715871 -3.0007577 1.3014619 0.4191167 -4.5137496 2.9806802 -3.8755279 -2.796714 -0.9453956 -5.8012624 0.47768307 0.9955287 1.6789502 2.9263978 -2.071907 -4.7061844 -2.0335524 -2.1511002 1.5705522 2.413447 -0.4683027 4.121909 1.744037 3.8116121 0.19600119 4.1331973 -3.6506245 0.9018749 1.8997304 -1.3025042 -4.6495786 -0.96963274 2.810864 -0.8566357 -1.73371 2.6384773 4.2280254 1.5468674 2.3655925 3.039718 -0.0030789524 -1.065359 0.39867988 -2.2386332 -1.9566591 -0.80494744 0.24992228 -0.96213 1.4752637 1.8739212 -1.3168219 2.0527918 -0.23844364 -0.068332225 -0.003115667 1.602543 0.3182082 2.9675636 -2.8075905 1.3041694 -1.2605525 -1.2737408 -2.148846 1.3724883 1.109479 3.4000869 -0.4038274 -3.6767673 -0.14491871 1.621981 0.2241976 -1.7398239 0.10782084 0.20437282 3.172134 -0.8061172 -0.36100993 -1.7148393 0.33393657 2.6761007 0.7248793 0.3656881 -0.06944764 -1.0745795 -3.836614 -0.6291486 -0.51694417 -0.5422957 -3.2741835 -2.5221207 0.93202454 -0.09691366 -0.8032085 -2.5532465 0.6728267 2.0788047 -2.13115 -2.431135 -4.0463443 -1.284356 2.0939014 -2.392592 2.98804 2.0125043 -0.6642413 3.4739223 1.1030757 -0.6334479 -3.068594 -0.96269715 3.8022325 -4.239178 2.8837879 4.2880983 0.63949126 1.1870998 4.733572 0.61510384 -3.4573617 2.4312577 3.3967228 0.66846657 -1.8218279 -2.3814576 4.716638 1.5001657 -1.0317857 -0.26204553 0.40774402 3.7969172 6.6270523 -5.851332 -0.89322764 1.8363515 -3.8756652 1.630452 5.526023 -3.6705508 -5.579345 1.0793192 -1.4044569 0.2855154 3.8805087 1.4322728 3.4241633 -4.0609665 -4.581001 -0.3677429 -2.7371762 -2.5786104 2.4236948 -2.898601 7.209056 2.236244 -3.1099033 -0.7290815 -0.7002708 -0.13123706 4.2732687 0.7263528 1.8124129 -2.2103133 4.992682 2.0149674 -5.4129305 -2.9935338 6.142141 -0.80167013 -3.8520145 1.2416943 3.7981746 2.1327927 -4.0735583 1.1957119 -1.0651989 1.3939946 5.4203477 0.5144436 0.3069073 -2.3850634 -3.1955366 -0.40151507 2.8476717 2.2632113 0.49390405 -1.358501 -2.7737603 -4.5173845 0.9934429 2.8772614 -1.1984061 -0.8058928 2.0019066 0.32836294 3.2472727 3.0176568 0.25359362 3.3934257 1.3399892 -0.701195 3.8698618 0.434994 -5.1646066 -0.63091147 1.3989451 -1.4945502 0.8843948 -0.6853249 -3.933273 0.77214926 -5.13809 1.2678237 2.5053988 1.5604167 -2.4231505 -0.8597354 0.45876706 3.6047363 -1.7599837 -1.901736 -0.5472144 0.54672647 0.2166617 -0.07068634 -0.35260987 0.013204984 1.1621318 -1.3867743 -1.9369695 0.5530051 0.252582 -3.3146675 1.1426435 -0.79926217 -3.608041 1.4654444 3.9535515 3.2722101 0.2607496 -0.85628647 -2.75745 -0.51815665 4.4697404 -2.3514564 0.0018039942 -3.9984732 -0.06729072 -4.0306964 -2.737599 0.90918684 -2.807707 -0.8963964 -0.23457417 0.9457246 1.8464922 0.50722957 -0.56468976 0.3516588 2.8947523 5.2304006 5.4573665 -2.2531357 -0.5961683 1.7435062 -1.6607876 -0.66702545 -4.5264206 -2.3374648 -1.1667328 2.3142948 3.1866732 -1.1891214 3.0013676 0.2694869 3.8372674 -1.5826067 5.276784 -1.168411 3.9420912 -0.99743986 0.25180405 -4.0030227 1.6867946 0.49250543 2.5249243 3.464345	Phenylacetylglycine is a N-acylglycine that is glycine substituted on nitrogen with a phenylacetyl group. It has a role as a mouse metabolite and a human metabolite. It is a monocarboxylic acid amide, a monocarboxylic acid and a N-acylglycine. It is a conjugate acid of a phenylacetylglycine(1-).
54738022	-0.5489187 5.501095 -6.4549246 -21.63441 -10.774724 -8.077315 -9.982089 11.338639 -9.349091 17.467037 15.9570875 -14.812228 15.203712 9.680469 11.205165 -15.708627 12.068051 1.8193738 -29.578396 -13.398802 0.6087181 -14.039687 -7.591422 -24.11515 -6.7282767 -2.3993692 7.039785 38.03579 -12.63415 -15.7201805 -4.265339 -2.25468 8.364798 6.2870154 19.409828 13.0547085 -1.2656595 11.621102 1.5907172 1.4315729 11.903849 -8.63211 -0.030239942 -18.980597 -16.537098 7.8677416 2.6326559 3.1987116 -3.2519202 14.012983 17.467758 -8.087539 19.883245 22.049501 11.354894 -6.2732625 -10.535611 -8.771257 -2.652176 -14.767039 10.370973 -15.8464155 0.359487 22.74938 -10.05174 8.682347 7.4614625 -6.7857094 16.527338 1.8901588 13.748197 8.179747 -24.321722 3.767851 -9.553154 -0.348962 -15.748105 7.973633 13.81477 -7.639985 -12.855278 -1.578179 -6.6888866 9.677423 5.4529014 -0.40838206 0.9355906 -5.6662526 17.476797 -5.5995865 -3.1980062 6.926596 20.848322 2.6129255 1.2331218 -0.33639723 12.829222 0.23260364 4.0506773 -3.2990143 6.2768855 -5.6365237 -19.53971 -10.815666 -8.844424 10.512553 -2.262361 -4.7819457 13.532285 8.326172 -7.6244073 5.881808 -25.499834 -4.3556533 -5.405391 -10.766417 -8.421036 8.084153 13.618466 30.565954 21.51021 2.4060085 19.581865 7.9067106 6.436132 -34.492428 19.968788 21.772306 -5.326517 18.84956 15.248226 -4.637685 -23.968616 12.386758 23.430683 -2.1879625 -4.618109 4.973077 42.67022 22.928335 -18.22787 -0.1654886 -4.4128532 16.979092 15.611519 -54.74644 -7.635666 5.9620748 -32.901794 5.1370854 -10.337661 -3.3235745 -38.85275 15.910366 8.464669 -4.2891345 16.265524 25.842976 34.415127 -16.2233 -33.532528 8.384308 -4.1094418 -22.09676 10.73531 -4.427149 5.726817 24.541756 -16.65918 4.4099846 8.250938 21.81899 -0.13000646 8.226514 -12.362647 -7.339854 27.27634 20.855425 -14.910916 -13.141402 3.9780676 -0.893569 -20.739368 -3.5552797 20.468496 6.1021385 -14.8526325 3.9926643 1.0480024 7.2611523 3.1039598 27.830473 9.632599 -7.3187556 -0.9040314 2.5830808 17.609392 1.0903056 5.4152904 9.1933365 -2.1724217 -2.0677094 10.915677 12.385037 -5.241888 -6.909718 7.69316 -10.6236925 8.89551 1.8269047 -16.17976 12.803717 2.266015 -22.187006 13.63131 -7.120707 5.451335 -1.8313274 18.91879 -6.4786363 0.946391 20.23642 -20.09691 10.44477 -31.87724 15.017578 -5.25418 5.033211 -0.3297459 3.878857 4.774048 8.382814 -9.616797 -15.163584 7.0898657 3.6053658 6.8838825 -12.239975 -8.793987 -18.44991 -3.5491219 6.13146 -2.30359 -7.563065 -5.6078954 6.7816987 2.3344936 0.9678442 -9.944547 21.05463 8.707285 0.3988695 2.5522363 3.5214016 1.743905 -8.657675 14.763167 -15.229652 -5.955321 -10.436762 -3.664548 -27.356205 -12.359315 2.6885138 -3.0578918 16.745012 9.577456 8.566321 10.610556 -4.579713 -10.031947 -6.9749727 10.5018015 15.610729 3.4550712 14.951894 0.55852973 6.140434 10.154786 -1.4377218 -28.742643 21.157064 -15.306262 -2.503772 17.259764 -5.3673496 -1.735052 -3.880627 26.306831 18.693354 20.562222 9.81137 14.226919 5.3390856 -0.14518921 -15.280291 8.388285 9.607431 8.186579 6.7870584	3-decaprenyl-4,5-dihydroxybenzoate is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-decaprenyl-4,5-dihydroxybenzoic acid.
5460058	0.67531455 2.7956505 0.8510703 -2.869873 -2.6451027 -6.064981 -1.0574862 1.7697445 -1.3731648 1.2272358 2.1348226 -3.8546712 -0.44255182 -1.3525941 -2.2344527 -2.193706 -1.9350519 -0.92068267 -4.401456 2.1888347 -5.109991 -4.8414917 -2.0641425 -3.5728707 -1.3184457 2.0054097 1.6434019 1.881609 -0.91783834 -4.412084 -1.2631329 -4.233954 -0.16671817 2.7919168 2.6047165 1.3286186 -1.2233888 3.1496284 -0.7272216 5.4882 -2.908559 -0.8217227 0.045765653 -0.28064767 -3.0837486 1.4692452 -0.37466922 0.85900235 -2.5179935 2.016221 4.552608 1.0044974 1.333046 2.509482 2.3710713 0.3875592 2.5846066 -0.28236246 -1.4797767 -1.1149575 0.43504694 -2.357039 2.052415 2.1180093 -1.9827493 1.5139134 3.1564462 0.8451457 0.016326271 -0.20178966 1.9044129 3.0632129 -3.7832534 -1.3487672 -3.5793374 -0.61722904 -1.9337068 -0.28785834 -0.4046826 2.485149 -2.9300177 -3.874789 -1.2696701 1.3500401 2.004492 -2.9244413 -0.12755169 3.5984304 0.8202112 1.2482615 -1.3247132 -0.13646288 -1.7296227 1.7428927 -1.536863 2.812229 0.72597957 -0.3458769 -2.2949822 -0.4330306 2.8564615 -0.37238038 -2.028604 -2.9577472 -1.6401677 -2.3287597 -1.2897761 -0.08278361 -0.66925126 0.7828752 -1.3323227 -2.1772695 -3.0102303 0.5747136 2.750259 -0.7509966 1.8655682 0.44206205 2.323184 1.8691664 2.5718489 -1.1858395 -3.4148731 -1.0388685 -0.35387135 -1.4129164 3.6193886 4.9862785 -0.7155507 -0.5286402 3.6635604 0.3585034 -2.686711 1.5720732 3.0344002 -0.3285938 -0.37098023 -0.7858575 6.5799623 -0.9529598 -0.42603964 -0.92390996 -0.14203247 3.275597 4.9849424 -4.006392 0.25127038 2.466727 0.10762831 0.57919276 0.3560821 0.52519554 -4.3763533 -0.60560215 0.8986827 0.95035404 4.1994185 1.7658598 2.2586777 -0.5079388 -4.0147934 1.0057061 -0.40615958 -3.4439723 0.6401974 -4.3699393 4.231796 1.0986142 -1.798968 1.6772213 -0.8019066 2.8995557 1.5575852 0.3076618 -0.1274187 -0.44096208 4.7127533 3.469436 -0.9347403 -5.375017 2.4885972 -0.8496669 -3.4084184 1.0228955 1.8434317 -0.2985432 -1.9744853 0.9014179 2.7755303 2.948496 4.2139025 4.4808187 0.6694876 -0.997571 -2.5565567 1.3788773 1.9583791 1.7134362 -0.16319232 -2.4138575 -3.5612168 0.025847016 1.9812857 2.4164517 0.72282404 -0.7547225 1.5736856 0.9343971 2.4975302 1.8749036 0.88960165 -0.96244675 -0.3735204 1.0675046 1.5459565 0.4939897 -3.2655942 -1.2827643 1.8561206 0.45762277 -0.1754083 0.7115331 -1.7634573 2.2587376 -5.389658 -0.5873803 -0.9534235 0.60694253 -3.6008823 1.6912533 0.1349712 2.7625325 -2.6657345 -1.0193048 2.6268477 -0.62478966 3.0507746 -1.2200565 -0.6462202 -0.42889324 1.9760413 0.1482155 -0.4160225 -1.1460582 3.0236235 -1.6048379 -1.3056397 1.1600815 -1.8821387 0.037445903 3.94346 1.8337868 -1.2355522 2.6716454 -1.229716 0.52128536 2.7630377 -2.4829915 0.7804826 -0.052725196 1.8006533 -2.684478 1.2243836 -0.44652838 0.57392263 1.919308 0.94518304 0.4606184 3.3593817 -2.0660913 -0.6985346 0.8695637 2.2276385 2.7711718 3.7126613 0.7179258 1.5383946 -1.7665462 -1.97977 -1.0785513 -1.692574 -0.6139096 -0.8529654 -0.5422361 3.8869572 -0.7308095 0.6637285 0.21871217 1.5461744 -1.1263416 6.3122554 -0.049159802 2.8934784 -3.772146 -1.4112464 -4.304945 -1.5750275 0.54228604 3.2095542 1.6454284	3-hydroxy-L-glutamate(2-) is a doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 3-hydroxy-L-glutamic acid. It is a L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a 3-hydroxy-L-glutamate(1-).
76168118	2.2247305 2.6376138 0.73105925 -2.796521 -3.3755012 -5.092774 -2.156535 1.3979725 -2.9202123 3.66793 4.8336196 -2.2685537 3.026044 -0.46241975 0.9045843 -3.4097 2.4668875 -0.0899407 -4.905207 1.9807904 -0.88342136 -3.8890202 -1.249488 -4.5895996 -3.0239224 0.12764317 3.8194158 5.489607 -2.1506135 -4.355294 -2.4686794 -1.1772579 0.018919751 2.4958189 4.408801 3.2054987 1.1068901 1.5367392 2.068598 3.8376648 -0.05683097 0.74632454 0.49220374 -0.8586682 -1.4030846 2.672904 -0.08172665 -0.61949015 -1.8827695 -0.7312493 4.396572 0.7816417 0.61732197 2.917984 1.4070463 0.7056274 -1.0492817 0.050139934 0.5902226 -1.3569494 1.9715433 -1.039397 -0.38824144 2.3251648 -2.6194046 2.4566243 2.3220327 0.6770884 2.4540665 -2.1781368 4.5763006 1.9238614 -5.276644 -1.2196208 -2.752903 -1.7533586 -4.722403 0.9834285 1.6840229 2.454013 -2.3188066 -2.2135592 -0.9937725 3.1252766 1.6634244 -1.7904785 -3.459721 0.20608659 1.0981357 0.32243466 0.03617143 0.5618949 1.5389866 2.5035472 -1.4807914 0.46072087 1.2978598 -2.038946 -2.6000185 -0.6214253 2.7570748 -2.055359 -2.5779696 -2.1236258 -1.6378963 0.8204087 -1.9814001 -0.64860433 0.99949324 1.4902676 -0.080053836 -0.014481753 -4.317278 -2.5180275 0.7153808 -0.96195287 -0.74556136 3.326682 1.633798 3.6426647 2.8418665 -1.8617576 2.5933826 -0.987972 1.2681203 -3.9197385 3.9804504 3.6578612 -1.3871512 1.9691234 1.5284437 -0.49397472 -4.823699 2.2837877 3.2075431 -0.015940413 -0.19354571 -1.0772097 6.8880076 2.6430895 -0.03533437 0.007973481 -0.28633252 2.9325857 3.9131298 -7.617605 -2.3083184 2.4009385 -0.32973468 -0.46308672 -1.6547427 -0.6921777 -3.4015691 0.85077405 2.8326516 -1.0985929 1.3245324 2.163057 3.9878016 -1.2412676 -5.117178 2.7712355 1.1529055 -2.1381438 1.4161899 -2.0855598 3.2008603 4.5846305 -3.1574283 0.26539558 -0.25277084 4.0723925 0.72425735 1.9642736 -0.828726 0.16912931 4.462754 3.2216365 -0.25797313 -1.8986964 2.8233538 -1.5089616 -5.037147 -0.11239609 0.28612727 0.06758421 -4.908106 0.7348218 -0.38503778 0.41898564 3.398371 3.738653 2.7422671 -1.0175581 0.42950442 2.4983077 5.14679 -0.54362726 1.9186172 0.43983445 -1.4790136 0.5765018 0.13127235 2.5202115 -1.6603905 -1.6472601 2.8294234 -1.5301002 3.2213626 0.3455235 -0.30974525 1.7930101 2.0221195 -1.4662994 4.3958464 -1.4580926 -1.0531241 -3.0653641 2.4872937 0.8087909 0.22481424 3.9291818 -3.8776557 1.9549576 -3.8118818 2.162244 -0.8045474 1.8386024 -0.77239704 1.7028279 0.6878966 2.702958 -1.170152 -1.5594916 0.7982761 -1.02655 0.013647124 -2.8759694 -3.0358856 -3.1863916 0.014362693 0.75251377 -1.0583771 -1.4163451 0.042665813 -0.16913311 -1.016852 1.4185554 -2.2580578 1.1436522 2.7629638 1.2806664 -0.62437654 1.1119561 -0.488899 -1.2985443 2.8115218 -0.4084428 -0.2802939 -2.333035 0.8439114 -3.7534196 -1.3708687 -1.4907801 -1.8972275 2.2935257 3.329339 0.9047608 2.0871806 -1.8011702 -1.6299026 0.17195395 2.7027366 3.557303 -0.8299001 1.2920775 -0.30615318 1.6996158 -0.40278637 -0.20412007 -4.302679 3.802459 -0.344775 -1.0005372 0.36335778 0.10055908 0.8072964 0.29831374 1.4128206 2.2048275 4.6398854 0.29861104 0.53486156 -0.5334703 -0.89292693 -1.7707658 -0.20779777 0.99518985 3.8334148 1.717133	2-hydroxy-6-oxo-2,4-heptadienoate is a 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-oxo-2,4-heptadienoic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxo-2,4-heptadienoic acid.
25245080	1.6276721 9.009497 6.1460347 -1.6850106 -0.5573527 -17.299847 0.9142406 1.262987 10.213781 4.594446 2.6319382 -5.351633 -7.4994483 6.883551 3.2760768 -3.390273 5.3405194 -4.9754853 -20.23731 9.306417 -5.776324 -14.078523 -10.932968 -3.7062142 -9.915745 3.470035 1.188959 6.0394793 -0.14098811 -5.8622465 0.29590258 -2.3841574 2.6121514 7.486913 15.131692 0.2037576 -3.137364 9.23289 0.012976445 -0.78197473 -10.71783 3.060132 -0.1091509 -1.519556 -3.9500725 2.0117092 0.5859376 4.6281323 -2.3175576 12.505189 8.075791 -3.9222662 7.8321404 1.6411977 11.205439 0.9735303 -4.0101943 6.3802233 -4.9637237 -2.933081 5.2942014 -7.0876555 0.9797248 7.354589 -2.4096446 -0.92747545 2.895857 2.8392966 0.65614974 -7.2702355 -0.37364712 4.5035377 -8.255393 3.2805495 1.5853759 -3.63206 -11.771873 9.906725 -1.4650503 1.5529066 -4.422323 -7.0933867 -4.469042 0.2849868 1.6569952 -1.1402769 10.1173935 3.6052394 7.184924 -2.050438 0.025708478 -0.39793366 0.09625061 0.15393949 -2.1958127 -0.8529682 9.810293 3.1987042 0.5180419 -2.3678546 8.6945505 0.74244803 -11.305004 -0.5617168 4.8606815 2.8650904 1.5376065 0.38098937 3.4850476 5.4341965 -6.822503 3.993054 4.3658867 -2.2469947 15.178005 -5.961812 -3.9621148 -0.12750198 8.978162 6.2939243 9.7549305 1.5898545 -14.50101 -2.0151587 4.948321 -16.317345 11.851416 8.214596 -7.378597 8.427052 -0.21469027 3.5917532 -10.114696 11.823876 19.338127 4.1211915 8.326751 -2.0615191 14.304915 10.462719 -5.29662 0.9988355 2.8409598 3.3642893 18.065664 -7.8102217 -6.598328 14.64568 -9.774866 2.4210424 7.7167983 4.4686265 -10.717381 0.8621859 0.43083203 6.916626 14.6551 10.171754 15.212899 -3.6966982 -12.467991 1.5623696 -7.828118 -2.4607852 3.4742186 -3.3768797 23.564487 4.6652894 -10.414167 0.37866375 7.870943 10.353073 7.0858855 -4.086207 -3.6987612 0.13377818 12.007786 9.016956 0.9523264 -0.48189393 -9.414282 1.4679224 -8.98522 -0.34533238 1.4092717 -2.5221078 3.9624426 -5.6196513 2.9155352 -1.3042972 5.989884 7.1368766 1.6409899 4.7158756 -0.5413937 6.0244303 4.3749537 -0.0692551 -0.7116654 1.0851797 -1.9603384 -1.1232516 6.062485 12.086635 5.555984 -0.3712304 -0.3251903 0.7829774 2.6467986 8.988987 1.6669481 -1.9351387 -7.66566 -4.4330945 -4.6165776 4.2609067 -1.8058237 2.885962 8.030931 -3.2716913 -2.5383308 -3.8323581 -1.0668005 8.575689 -3.6469889 -9.988975 -7.1312795 1.8429836 3.6820786 2.0636303 0.84924096 3.0379627 2.2995253 2.919012 -2.5919385 -1.4615071 10.296925 -1.0445471 -10.411045 -5.5005975 -1.4515151 -1.8518701 -3.0229492 -1.735991 8.979908 1.1575828 -0.482709 -3.9168046 -0.5999749 -1.677864 2.8721926 2.2554297 -4.9343376 3.5422819 6.031224 7.489911 -1.0115589 -12.126825 -5.3907995 2.4993687 -6.1468697 -3.7863693 3.614532 0.25009444 3.645587 -4.5693536 5.237745 2.0481834 5.8111205 -2.9011273 1.5909903 2.62857 1.6380421 -0.40056008 13.71895 13.543959 0.58177394 -6.8079834 3.865967 5.550267 2.6859765 -4.8946505 -2.8555984 -1.0210338 7.407497 -8.264666 -4.774485 -4.2652445 8.959263 3.4391487 5.215994 -4.38521 15.18745 -1.0256602 3.0694914 -11.544798 -2.741734 -1.6275779 8.702534 5.7889576	Sucrose 6(F)-phosphate(2-) is dianion of sucrose 6(F)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a sucrose 6(F)-phosphate.
10502865	5.2143006 7.895634 -2.4988472 -2.8302953 -8.238687 -6.3821745 -4.7022443 -0.22230004 5.368186 7.531305 7.8014946 -4.754517 -1.7861204 12.195982 1.1334295 -0.5184179 15.662573 -2.7485938 -14.268866 4.1795406 -0.77155423 -13.948199 -7.0617876 -0.07064524 -7.925259 -2.3907897 1.5777575 14.269365 1.2366797 -5.7340217 1.9396331 -1.4846747 -2.1656604 7.3351626 11.833848 -1.0678554 -2.0394793 6.5568614 -2.1828556 -2.3881245 -5.5104856 6.9887486 10.558828 -6.8488126 -3.963334 -4.6527047 -0.25568956 0.4768842 -0.35528693 6.145719 9.620837 -7.0838814 5.3061957 2.8166807 4.2772284 7.362685 -3.663259 4.228914 -3.9270768 -0.99147475 6.1089253 -3.685553 -4.1809387 14.343683 -6.6232877 -1.0260873 6.7916718 5.4321237 2.956755 -3.2702265 -3.5379496 3.6013227 -9.835116 0.16204795 3.5369444 -2.9941447 -8.715203 11.333306 5.708277 7.9215207 -6.487273 -3.342036 -0.78820366 9.432718 1.6458433 -6.3828125 2.9706287 -5.0270185 12.1417265 -5.6915073 1.6427329 0.3035643 -3.4941816 2.6951375 -5.7287693 2.745588 5.7170653 2.3856878 -4.202666 -6.450951 4.6175923 -10.310906 -9.743775 -0.5934071 6.6645627 5.58247 -5.3641357 -10.345139 -3.417979 9.188741 -7.9755654 2.0430326 3.007326 -2.291196 9.255412 -5.9444275 -0.19022146 -0.106989294 7.9784546 7.669908 1.8352146 1.4958718 -4.178961 -3.5151472 7.813891 -14.08492 12.077623 3.417883 -3.2488654 9.039096 2.94889 2.1308513 -12.516413 5.88644 14.801698 4.755484 4.804619 3.7327433 10.986138 12.545239 -3.7715044 -3.0631297 -2.7389996 4.0094175 7.340103 -7.2220564 -7.550073 7.480967 -7.349083 -2.674014 -1.6155605 0.92741674 -12.116753 2.2489219 4.591788 -1.3062079 7.4467535 6.6140256 8.466579 -7.0539722 -10.034619 2.8374405 -4.608517 -4.2580576 -8.256459 -1.3278508 15.436617 7.076575 -12.98154 -3.7776456 2.6748726 9.26277 2.2632518 2.5825853 -3.5293148 -4.000926 3.365151 9.393169 -0.31929994 3.6773605 -2.570722 2.6492937 -9.749215 -0.19893229 2.2626693 -2.348225 -9.108266 1.935797 4.216945 0.6409179 8.054107 6.2173586 3.7141254 -3.7070565 4.3681984 0.57924527 9.352183 -0.5215165 1.3268771 6.112436 0.54833287 -0.76755345 3.0624404 10.08374 3.4086826 3.0872438 7.066681 -0.87165445 6.0172176 6.8664474 2.62259 0.17771155 -5.1405272 -7.540881 1.7805947 3.446482 0.3705337 -2.5662017 2.1449094 2.8705459 2.2149503 -3.3309927 -5.1104894 3.3751502 -3.471681 -6.652784 -3.3763628 1.8411808 1.7981094 4.042431 4.174305 3.91306 2.991912 -3.223241 0.1014717 5.3081164 5.081652 -1.6841918 -5.341273 -9.692867 -3.848815 0.4473043 -6.4156966 1.8262761 -3.8586667 -4.689498 0.3966722 3.8414738 -3.8471003 -7.026416 3.3084297 2.1779063 -5.44683 0.56998384 1.5236299 7.113597 4.109534 -5.585721 2.1850853 0.69101477 -6.2823133 -2.52744 -4.138838 -1.160367 -5.904861 -3.2250814 1.5659237 1.09118 4.4240794 -3.270423 0.6619492 -2.09444 -0.51573104 9.958032 6.263399 -0.5310632 -1.240307 1.5917647 -0.90569794 -3.9673662 -12.533268 -4.6275268 -2.2476437 2.8666065 -0.918285 -7.0914445 -7.724548 -2.3654144 8.279307 2.7891958 4.7814097 -3.9410071 16.465525 4.2691565 -2.7747204 -15.151069 3.7338624 -4.019801 1.7863636 8.078373	Inflexin is an ent-kaurane diterpenoid that is ent-kaur-16-ene substituted by an alpha-hydroxy group at position 1, beta-acetoxy groups at positions 3 and 6a and oxo groups at positions 11 and 15. Isolated from Isodon excisus and Rabdosia inflexa,it acts as an aromatase inhibitor. It has a role as a metabolite and an EC 1.14.14.14 (aromatase) inhibitor. It is an ent-kaurane diterpenoid, an acetate ester, a cyclic ketone, a bridged compound and a secondary alcohol.
70698179	-5.7817264 7.532816 0.9520216 -2.6397152 0.12689407 -22.297037 -4.419046 0.9455352 9.060195 3.793491 6.8458557 -12.865653 -7.410418 20.817394 12.233591 -1.1177418 10.741641 -5.5112987 -31.732922 13.901874 -8.12645 -16.282587 -5.517594 -8.760371 -5.1788583 1.8575332 -0.740501 13.227333 -1.1413623 -5.708289 2.1609132 -2.227841 7.668868 11.3104515 14.393199 3.3610988 -2.8481994 8.681333 2.675521 -3.447484 -9.848199 3.6587477 -3.8655357 -7.2205834 1.4100634 -3.726428 8.424598 -0.690008 3.2582023 23.922104 11.3424635 -3.1513858 10.519319 3.736662 9.942731 3.5840797 -11.128083 2.2650366 -6.5272036 -2.7846434 -1.0929365 -8.665324 -2.4672396 6.1482673 -3.6090856 -2.9029093 4.6023693 6.9654527 -1.8038676 -1.4413943 4.407864 0.86819 -7.35718 4.769087 -2.2860084 -9.427014 -19.447723 20.96662 7.9811387 9.56383 -5.940566 -10.1108 -2.8594232 1.4726617 4.979693 -2.6558 5.3490453 -2.3864453 16.099506 -7.4052424 -2.651934 -7.9413066 -0.62453884 0.4025154 2.0211225 -1.4733188 7.5849867 4.044982 -3.0646753 -3.1319237 6.7725906 -9.550229 -17.37055 -2.0188913 13.862066 5.72928 -0.4023897 -3.2821653 4.144807 0.36166137 -10.940822 3.452577 1.1448007 -2.0100386 19.425451 -11.825766 -2.3297544 0.85852003 11.256406 12.222197 12.124675 2.9306533 -13.721594 -5.6462417 11.951369 -21.529367 16.494207 11.103767 -16.390144 7.734454 1.6414788 4.3826866 -16.781904 11.038479 27.472681 10.276558 2.0131245 -6.358002 13.7607355 18.878544 -9.761063 -3.0717523 0.529863 7.680512 26.208109 -10.277919 -7.1277905 11.471977 -16.489254 1.9593679 15.863736 -0.36489508 -22.487366 6.148136 -5.6152577 7.7284107 19.994696 7.294994 12.110281 -12.487056 -15.950299 2.7772517 -6.325709 -4.067119 14.669357 -5.3607345 31.908573 10.8293 -9.592367 -5.6636605 5.8878956 11.873963 11.752254 -4.213248 0.08121471 -0.0894856 11.826803 9.191967 -5.7630954 3.8310149 -4.022057 -1.4143096 -16.749958 -4.2454786 3.8970418 -6.5114164 -3.3147862 -1.9470536 2.7468534 1.2274965 8.600409 2.7363567 2.3566737 5.8226485 -6.982693 4.6485624 4.3888316 -2.684166 -0.694905 -0.74180216 3.8605158 -8.809965 6.241092 12.859816 2.310037 -1.0535657 -4.216253 -1.6501043 5.09692 7.99493 -0.82563007 5.0625954 -5.822298 -3.4979517 -0.6888133 7.218495 -1.4050138 7.7123117 1.577233 -9.037946 0.9055399 -11.759711 -4.758388 4.551234 -8.84896 -10.205284 0.973024 -2.650001 5.9424706 -4.0280986 6.0705676 11.389639 5.7045503 -0.1586938 -7.093657 -0.15837914 5.7095613 1.2896715 -10.033408 -7.7977476 -2.5395813 -9.407703 -8.065195 -1.1160309 9.308925 0.7008555 4.879312 -5.919417 -4.060473 -0.9308759 3.8478448 9.231092 -0.0073869824 6.5469985 1.527855 5.9899464 2.717913 -17.941559 -3.4796588 -3.0245535 -6.493768 -8.599504 -3.8408237 5.1186204 -7.286946 -2.0870051 3.7490625 3.9228983 7.4605703 5.963501 5.2622666 -4.5838842 -0.27913642 11.358789 20.774876 8.012304 4.8006654 1.1518693 8.323754 3.2245424 -9.921711 -9.751213 -4.748585 7.3839707 13.383791 -11.6088 -1.6723022 -4.396311 17.022165 5.0188465 1.4947703 -3.4726543 20.280771 -3.9278874 5.57797 -13.988851 1.0904956 -6.6856894 7.8234797 7.0749106	2''-O-rhamnosylscoparin is a flavone C-glycoside that is 5,7,4'-trihydroxy-3'-methoxyflavone substituted by a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 8. It has been isolated from the leaves and roots of Petrorhagia velutina. It has a role as a plant metabolite. It is a flavone C-glycoside, a trihydroxyflavone, a monomethoxyflavone and a disaccharide derivative.
49852402	-5.2950983 11.368206 4.3424916 -1.5655904 -0.5593232 -35.255802 4.8802466 -0.37892476 19.641285 6.9043465 -1.746917 -7.7168393 -14.951832 6.4992213 7.0354466 -4.0373883 8.226322 -14.228159 -36.75483 18.600134 -10.202225 -25.81202 -17.73978 -9.993592 -13.458893 4.1236234 5.402109 9.642125 1.6787474 -9.952616 2.552884 -2.1124067 6.6407185 16.494427 26.397501 3.1098416 -7.498828 16.341938 5.9669304 2.9585853 -18.00173 9.278332 -2.7785153 1.374049 -6.057621 -0.2776335 -1.4917111 10.294287 -3.9637775 33.91177 12.55831 -4.308193 15.817735 4.4594374 26.411964 1.7725846 -6.6003466 16.362469 -5.409982 -3.487973 8.894676 -12.044068 2.6318219 9.306816 -13.558706 2.4819036 9.038497 7.5389566 -0.2432749 -11.008855 3.0290718 8.4247875 -19.829002 5.569206 -1.16537 -12.639591 -30.207417 17.559525 0.22375347 6.403837 -17.606619 -14.812885 -9.396514 6.903449 10.701446 -6.371853 11.792563 5.701066 12.502607 -4.707281 -3.1151283 -0.6801317 -1.7344275 9.971329 -4.3682623 -7.31778 15.01381 3.4064867 -0.49641514 -7.492707 15.731344 -3.1031759 -23.11118 -1.4870038 14.732362 5.9320426 -5.1499987 -0.26528916 1.6477826 8.965917 -12.783906 8.794316 4.453145 -2.6410286 22.462343 -16.505352 -5.2536654 11.611655 17.181917 13.912285 14.259092 4.7074656 -17.113703 -8.597582 11.988142 -31.069252 28.904322 14.782189 -21.697206 13.851067 0.5436071 8.260983 -21.890402 27.681618 36.141315 7.040904 7.643579 -4.885593 29.25192 22.482452 -11.577535 -1.8699415 5.393844 8.279678 36.6007 -16.209084 -12.91523 26.468819 -19.63474 3.2170093 13.759311 5.449225 -14.926536 6.255159 1.6456441 9.086547 31.286175 14.737886 32.265064 -8.372889 -33.26354 1.5774505 -14.393056 -1.1132991 8.819451 -6.371568 47.501392 14.642538 -20.441988 -1.2749915 13.532682 18.165174 14.666667 -1.910469 -4.875029 0.6041962 24.17414 22.883835 -7.1730337 -3.203444 -15.50113 2.6358016 -19.456974 0.7288939 2.73721 -4.7268043 2.5377917 -13.122221 5.4241953 -1.4526602 14.058016 8.576319 6.762352 10.245599 1.0500906 10.935378 5.70106 2.8569732 3.6334789 2.5018446 -1.9409688 -2.8966923 8.801752 23.56438 6.5883656 -1.0321616 -0.48930144 2.0887556 0.2971321 13.173784 3.4169574 -3.9967747 -11.497047 -5.515733 -4.741686 14.482544 -5.7515144 -2.031908 8.720934 -8.3765545 -3.615437 -0.4908572 -4.8183017 15.786578 -7.5253973 -15.342585 -15.524882 7.1554785 5.635793 8.4833975 0.061855778 5.7519555 2.2500813 1.737814 -3.0773702 4.214555 16.503725 -1.5635809 -22.317455 -10.323458 -5.211319 -1.8652295 -2.7968194 -3.010108 12.051466 1.2422401 3.953127 -11.117119 -5.8350997 -4.837355 7.7366405 5.657101 -10.981282 10.505004 9.33478 14.822534 2.2135386 -24.087349 -8.529658 6.35087 -10.95004 -10.398221 3.2679281 -1.4304342 1.8127449 -6.0198517 12.149977 9.310796 17.168594 -4.0740905 0.78004736 1.6204492 4.6848297 4.086521 23.993912 21.956284 -4.1955247 -10.882024 10.770708 11.078595 -1.322425 -3.8865342 6.5133247 0.25330442 15.336195 -15.124267 -8.887764 -5.6653624 19.562475 5.368975 11.949768 -13.347083 28.499964 -3.930122 5.0996075 -26.57731 -4.524462 -8.009814 15.453945 6.7012057	Beta-D-GlcpA-(1->3)-[beta-D-GlcpA-(1->3)-beta-D-GalpNAc-(1->6)]-beta-D-GalpNAc is a dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is a galactosamine oligosaccharide and an amino tetrasaccharide.
25701	-1.266897 1.443839 -1.6215407 -0.91294104 -0.047073685 -5.501678 -0.10434067 1.9954607 -0.74295634 1.1513449 2.8962426 -4.443633 -1.4642078 0.13406189 0.41722637 -2.414715 -1.3655186 -0.96092916 -6.0355206 3.290623 -4.348139 -3.2179205 -1.1516553 -2.3938498 -0.6554269 0.43007803 0.10757649 0.6000036 -3.276968 -2.2774374 -1.0580739 -0.6151877 0.6015052 3.9413936 1.2873904 2.8444545 -1.7575775 3.0702465 -0.26941025 1.7937539 -1.4876391 0.22649607 0.6149944 1.4177392 -3.9586217 1.2275246 1.1813627 0.003881164 -2.211985 3.376218 1.1788416 2.2252522 1.255312 1.7487037 0.25250918 2.169048 -1.317414 1.1832297 -0.7051289 -2.3898199 0.59564114 -1.8732685 2.252955 2.048383 -4.033715 1.7963343 1.6746932 1.5141604 -0.011974966 1.17135 2.0727775 0.81677985 -1.4832953 -0.46997565 -1.7630417 -2.167942 -2.1339476 2.4944425 1.6252652 4.265295 -1.0221696 -2.1640375 -0.8206152 2.320098 1.2010181 -1.9856259 -2.1586182 2.5161023 2.5832572 0.51222265 -0.34162217 -0.5990546 -1.9907376 2.279615 -0.2141514 1.2385709 2.5707204 -1.7962825 -1.9800941 1.4507678 -0.77245384 1.1721005 -2.7778902 -0.029818654 -0.14264366 -1.0620716 -1.9710497 0.1764569 0.083793364 0.08197731 -4.3116074 -0.73483694 -0.6061988 -0.9978498 0.5235013 -0.17410615 1.4714518 2.0012372 -0.24713124 4.56765 1.6147338 0.5265576 -4.0850024 -2.7856457 1.3433354 -0.81990314 4.0696325 1.5265578 -0.9363989 0.16578954 3.3448582 0.06401217 -0.8698841 2.399935 2.3751926 -0.784793 1.5520288 -0.74592566 4.2157893 0.23068663 -2.1065044 0.10317119 0.74112296 1.0084946 6.168135 -2.5098712 -3.3212533 3.4001436 -0.93641335 0.2900507 2.740807 -2.3297 -0.24066377 -0.60917306 -0.12746838 1.8566219 3.5504572 0.89491415 2.2034283 -0.11650396 -1.8213423 0.12700433 -2.3363829 0.028583094 0.56145734 -2.6056452 4.803874 0.8921103 -1.8184302 -0.6238856 1.20767 1.8577164 2.280864 -0.257527 -0.5680531 0.7721778 6.407667 3.6939633 -2.5236197 -3.469082 0.8052754 1.2368944 -3.4639318 0.4365579 2.47192 2.9711802 -0.13890311 -0.52705395 2.4705346 1.0264332 3.422173 3.744758 2.9601343 -0.46496117 -0.88569707 0.19056886 2.4920657 1.4580516 -0.104293495 -1.7218158 -3.4000666 -3.1802888 2.5892458 2.2963963 0.7986294 0.8353918 0.75246537 0.6250144 2.1054628 2.759389 -0.33682328 0.73618615 -0.80179435 0.5116651 1.9957304 0.59998435 -1.4170102 -1.0497444 0.66124964 -0.92723125 -2.5020852 1.0537093 -2.8516693 2.3076773 -3.2781453 -1.8635052 -2.2565064 2.1821725 -1.4139891 2.4002051 -0.04777175 3.9755673 -1.6735911 0.19890611 0.20785767 0.5024189 2.369502 0.059456877 -2.398918 -1.6090045 0.1776833 -0.5601009 -0.49571392 0.39276832 -0.40860677 -0.73226905 1.2749146 -1.7499921 -2.0458095 -0.044425644 2.0108612 2.241846 -0.27781665 1.4846853 -2.098926 -0.13788097 2.1579573 -2.876768 0.36272472 0.28826785 0.6415217 -2.6891286 0.97939885 0.587733 0.96451324 -1.7690023 2.8396633 1.1616704 1.8740475 0.11108519 -0.82555914 -0.38790053 0.50617576 3.0079722 4.0140076 0.73448545 -0.42537814 -1.5464836 1.3000491 -1.9157798 -3.0575147 -1.3877395 0.082827285 1.73558 5.5264707 -3.17092 2.1143878 0.8114547 4.001644 0.9041433 5.558627 -3.3724647 3.483417 -2.113922 -1.2339327 -2.7464163 -0.5648809 0.41773123 3.9613335 1.6810921	Cysteic acid is an amino sulfonic acid that is the sulfonic acid analogue of cysteine. It has a role as an animal metabolite. It is an alanine derivative, an amino sulfonic acid, a carboxyalkanesulfonic acid, a cysteine derivative and a non-proteinogenic alpha-amino acid.
92136173	1.5296044 29.878847 -17.06983 -16.028912 4.707564 -20.664167 -33.6094 16.0607 -17.356419 16.334875 30.68324 -27.226536 3.645226 34.890617 18.674492 -23.003403 10.281884 0.3485701 -41.136086 14.855085 -17.893768 -4.547928 0.49376518 -16.790209 -1.7070533 -4.3860564 -7.2254634 21.049753 -9.384197 -20.118376 -8.329552 5.004718 8.626553 18.810406 1.4472284 15.333043 6.326184 11.839824 6.2822895 -7.424362 -6.3059807 8.061585 5.7829022 -18.549503 -13.450936 -7.2256966 33.571186 -19.358833 -6.9254813 12.030414 24.73221 1.3292544 14.640838 19.467365 -7.4192677 4.441022 -12.367463 -21.836325 -25.54925 -3.326522 6.5764656 2.1443267 -2.8267038 0.96133304 -15.037716 8.901526 -3.923204 10.800561 -10.830867 14.216688 4.727951 5.935265 -18.312288 -4.8955483 -11.042026 -3.0545015 -15.942367 24.00245 29.748285 34.091393 9.549632 -15.411756 3.2450826 7.6066456 -11.961455 -1.2662458 0.6255053 -7.0512357 22.694405 -8.988753 -10.453785 -26.713268 -6.7496963 2.1015162 3.1178901 10.123258 5.0052037 -2.0233684 -22.36704 8.707558 -13.510451 -22.57675 -23.196661 -5.143139 15.652598 -0.66183406 5.434567 -17.567064 6.9844203 4.870317 -20.573376 -9.444939 -17.54321 -16.477615 27.900421 -13.065974 20.021477 3.9547088 1.5993602 29.591593 15.760909 -10.322399 -24.554617 -9.924663 33.949062 -21.822216 26.330133 11.851151 2.658694 10.8064995 23.511019 -2.6560135 -28.510082 5.604724 27.271965 11.921987 -3.900244 -22.501036 7.428856 24.901836 -14.911918 -7.318179 -6.464383 16.12097 37.132046 -17.982676 -13.056925 11.284378 -29.918482 5.1792164 38.773136 -23.376324 -46.793095 5.043069 -11.423982 -4.74164 13.505009 2.1665642 -1.9485142 -32.87677 4.492102 -4.655699 -23.915806 -5.514113 21.433277 -15.353073 35.104996 15.060314 -7.0784917 -11.751407 -2.801958 -11.261375 26.935751 -5.3247724 16.156717 -14.822482 19.670013 1.5907578 -14.620199 1.2960696 28.849255 2.4188743 -13.411847 -8.915107 15.039103 2.8854187 -30.224611 18.777536 -3.7269452 -1.5479591 35.34879 -1.749581 -5.344685 -9.445985 -22.447699 -14.816025 10.42804 -7.928132 -2.7083783 -6.615689 6.693704 -43.986668 9.768662 15.679557 -0.4930699 10.032175 -0.08021395 -7.8699174 32.439617 16.28682 -10.997371 42.22157 11.185804 19.588408 24.087387 9.958076 -4.429643 17.112875 -8.2147255 -7.325353 9.150172 -47.400085 -25.060474 -12.049495 -28.781805 -2.126244 33.18393 -21.73937 13.904848 -15.57251 5.035087 40.95749 8.211785 -14.508486 -7.7532277 4.935254 -5.0851655 1.830829 13.171748 -3.9360375 8.377272 -25.480522 -19.617659 1.3131391 -10.830952 -10.839955 21.729103 0.9611659 -15.074053 8.193162 4.397128 24.025635 24.080744 -1.9635313 -16.695154 5.066862 15.790704 -15.186035 6.921426 -32.556004 -1.8417844 -11.569548 -24.74956 22.308615 -22.514889 -2.093344 -12.478176 9.421048 0.5252419 22.429443 5.302707 0.4971367 13.101385 34.78884 40.904858 -24.46512 20.151817 19.413902 5.502005 -7.53502 -25.025587 -32.97381 -17.029442 28.724741 19.574276 -15.132075 21.652332 -4.537032 18.595917 -9.600465 10.542623 1.0924983 24.871243 -13.361649 6.977877 -17.536428 5.8837967 14.203214 1.7086126 14.659347	Luxol fast blue MBS is a guanidinium salt that is the bis[1,3-di(2-tolyl)guanidinium] salt of a copper phthalocyanine-disulfonic acid. A dye that is soluble in alcohols and phospholipids and is used to demonstrate myelin. It has a role as a fluorochrome and a histological dye. It is a guanidinium salt and an organosulfonate salt. It contains a Luxol fast blue MBS(2-).
51351712	-1.3640393 9.006223 -8.424497 -2.721945 -8.841602 -2.5129352 -4.2253003 5.0327883 1.7653548 1.6728088 1.2929497 -11.578478 5.054029 20.154648 -0.18659773 -6.362107 9.937903 3.2083483 -16.22416 3.6367142 -6.3320637 -9.525581 -4.4076233 -11.630566 -5.6267757 2.7735543 1.9168665 14.422234 -7.636553 -8.11541 -4.3855715 -3.896044 5.495093 10.606496 9.462746 8.382479 -2.8642354 6.106728 -2.74131 2.2525845 3.9785526 -3.6322985 -0.38399926 -12.616897 -4.9553957 -3.892521 4.867366 -0.5107112 3.207344 5.8675036 9.104516 -5.758846 7.520468 14.32895 2.0007596 -0.6961374 -0.8524399 -8.060499 -4.936462 0.4996197 -2.521095 -0.097696945 -5.4767017 9.636786 -3.1173642 0.8927528 2.2669692 12.166065 2.7023275 -2.459442 6.28679 5.446315 -11.85493 -10.447234 -2.4824226 -7.5772853 -11.890191 14.177048 15.248112 15.571464 0.0892407 -9.991467 4.9768887 9.005925 -0.3704121 1.154269 3.057131 -0.6874701 10.278529 -9.842004 -7.479174 3.4467523 4.1915746 0.52921253 -6.5451546 9.915802 3.2490625 1.9775177 -2.9001718 0.61462307 1.8386401 -15.171533 -17.265734 -4.7324915 7.0828896 1.1960624 5.8697824 -7.750055 0.8348312 5.5443177 -4.882287 -3.4882433 -13.274355 -6.7467566 8.7307415 -4.9126577 5.769003 -4.5523705 6.5670214 13.473812 10.483782 -2.0625093 -13.475607 -7.243866 11.665472 -17.15723 18.97956 0.025536 0.118558645 11.467329 13.841874 -8.724021 -15.35021 3.1737702 22.745836 4.657521 6.062885 -0.030186813 17.584732 18.800734 -6.983313 -5.4626617 -5.403004 12.0219 12.807635 -7.838506 -3.5004895 8.409075 -11.25172 2.4489405 3.4472826 0.10820082 -34.101585 0.7424908 -0.47636652 -6.585486 15.407859 7.5334687 6.329735 -14.28553 -9.102426 10.233133 -10.2161875 -7.580983 7.777696 -8.074647 11.408684 11.99192 -3.9205167 -1.5805334 -4.706206 4.5190454 7.12679 -4.7175016 -0.8270807 -6.1202493 6.874759 8.7449465 1.7570055 4.659012 5.5755353 -1.919805 -7.3562846 -7.921645 8.040588 -14.054959 -12.856519 11.693115 6.676247 0.34797195 13.656755 13.188703 0.6922345 -1.8795155 -8.513398 1.4205307 5.3669343 -4.2456403 0.587641 -1.7974424 -3.2530136 -12.786751 7.926843 10.408296 -3.757795 3.1601315 1.8936746 -7.764419 6.955614 3.155335 2.2718387 14.074314 8.152921 -1.4024287 12.026523 -1.7015504 1.202754 0.58866763 -0.30336425 -0.6692652 2.8891742 -11.860071 -8.33659 3.1363113 -18.784557 -6.5996237 9.015437 -9.678887 0.55575585 -10.785699 2.1764789 8.306941 4.349697 -9.729985 2.5914366 -2.1626487 8.049364 -2.7066076 4.398195 -1.3286644 5.145687 -10.802328 -8.406229 -3.0327315 0.6230675 -6.8582206 7.6676416 2.360464 -0.41320992 1.1853364 12.693925 5.8600087 -2.0653121 3.5669045 -1.8820902 2.0259073 13.503521 -12.961649 -0.19014178 -10.846431 0.68596745 -11.7513685 -12.999173 1.879588 -13.2002125 8.161927 3.865023 0.34817457 5.0996203 3.0091598 -0.7378582 -0.61091375 6.258087 14.193742 5.8991637 -5.040326 7.5367074 8.068221 0.30829328 -10.107379 -20.074852 -7.5848584 -11.83079 4.9329824 10.2594795 -10.215337 -2.353077 0.6787532 15.848316 -1.5743703 3.3112245 0.08315883 16.570536 -3.4798086 1.4380009 -9.236477 6.363415 0.25514203 2.7677057 8.116584	Oxidized dinoflagellate luciferin(2-) is a dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of oxidized dinoflagellate luciferin. It is a conjugate base of an oxidized dinoflagellate luciferin.
83290	-0.9995771 3.833604 0.7621112 -3.5972686 8.064518 -1.9072273 -3.2763 6.0285797 -3.9842238 4.4693875 2.8122866 -4.71412 0.63534063 -3.40062 -1.2607996 -2.9013486 -0.5915969 0.004972942 -8.034111 1.427935 -5.7419157 -4.5625234 -5.6385326 -10.49832 -0.6603496 8.100368 2.8887584 4.889812 -3.919649 -5.1365824 -0.23721126 -3.5037856 -0.32478118 5.002002 1.7972071 3.8171344 -3.4855194 10.040886 -2.4021447 6.0540395 -3.562302 -6.5643096 -1.3817632 0.22756055 -7.976666 0.07694708 -0.3297923 1.7968974 -1.7378029 6.1116753 0.8205695 2.7655857 2.3743525 3.5058985 1.9008193 -5.0564094 5.7663417 1.1314098 0.32172358 -5.2354646 -0.61511976 -0.95165265 6.548819 3.896449 2.3808694 -2.1811154 1.7297274 1.4151572 -1.6277342 0.5415883 0.92836046 1.013123 -3.675429 3.104319 -0.32441336 -0.58539104 -0.6670511 2.613288 3.3043149 2.9263082 -6.5316486 -3.3354423 -3.3831532 5.2254353 1.1709471 -0.52476203 0.29600227 1.9842671 9.628531 -3.3899994 -0.92777836 4.046644 1.2219379 2.3399937 -0.9528049 -1.359321 -0.29182625 -2.0992553 2.4061933 7.477708 2.0073326 4.8699713 -3.0035567 0.5814696 -2.2524028 1.3072754 2.249598 0.8792958 3.2974415 7.6449146 -5.99274 0.28477824 -5.7719297 -1.0147026 4.1572394 -2.9920292 -0.4735958 0.39768746 -0.7826661 8.140982 5.876629 1.9736606 -6.7057824 0.23012337 0.57508916 -7.811645 4.3318014 3.3170793 1.0589685 7.600449 8.77268 -4.7799954 -0.8099182 4.465432 4.315972 -2.6565824 -1.2426333 0.7441116 10.400826 3.1274395 -2.3238442 -0.8656163 2.3703916 5.901277 5.4231153 -9.350338 -5.2043386 9.984309 -9.554047 2.4983974 4.578169 1.3773276 0.84163266 3.619586 -5.3455772 1.5298599 9.081724 5.6412416 8.018229 -2.64042 -5.4959235 -1.62233 -6.459896 -5.5642605 8.341883 -1.9034953 4.051172 4.603407 -3.6065145 1.8943983 -0.31885582 2.3883388 -0.09400045 -1.9572645 0.47461218 -2.2784758 9.119126 5.188473 -12.209686 -11.18257 4.1962976 -1.3502045 -2.3903363 -0.18216655 7.39911 5.7002773 2.1997538 -1.7715713 3.5881333 3.9808278 4.6082273 7.177877 -3.0957818 0.42312992 -4.139276 2.801387 -0.17143106 4.5030594 3.7469275 -1.7644899 -4.6823187 -5.435417 3.9053788 5.00408 -0.46972853 -4.013009 -0.33908874 2.3259768 -0.4969229 1.4554918 -2.3828557 1.5387622 2.9497843 -6.3083625 1.3413788 1.4655318 -5.8227315 -1.9850295 1.9355146 -0.25216305 0.5466654 4.24765 -3.064546 4.659299 -9.3061075 -1.092275 -4.0023146 1.4252898 -1.1396358 2.7288828 -4.7213 0.8357829 -5.743101 -3.2529106 1.312603 2.867989 6.7091937 1.311625 1.4667387 1.7075225 1.4550935 1.2465035 2.4939392 0.4289662 4.4605117 -0.24568021 3.9125497 -3.023923 -1.1721832 4.913478 7.8258758 0.1946725 0.9731258 1.8310368 -3.2632396 -3.837037 4.5101557 -7.832506 -1.8633056 -3.6058042 3.7646544 -5.440556 -1.8201774 -2.7823272 4.891969 -0.26210734 5.739445 0.8278722 6.9195127 -2.5637188 -3.208374 1.8328068 4.1793637 0.6686067 4.5596476 2.3867087 -2.60436 -4.1150193 2.5096767 -0.059752814 -2.3118858 -4.4926853 -2.8383405 -2.6031566 9.524557 -0.5900427 1.6191044 2.3819098 3.7494304 -1.0947039 7.851639 -0.41978967 3.0034833 1.1249809 2.3946297 -6.656526 3.2157083 1.090881 2.7230644 3.5940325	Caldopentamine is a polyazaalkane that is the 1,5,9,13,17-pentaaza derivative of heptodecane. It has a role as a marine metabolite. It is a polyazaalkane, a primary amino compound and a secondary amino compound. It is a conjugate base of a caldopentamine(4+).
45266844	-7.236264 18.952091 8.3744545 -6.838604 -7.676129 -44.441063 3.7140229 -2.5582738 20.599897 10.255999 5.2987123 -11.632505 -18.222736 8.428642 7.442398 -0.71501034 13.3671665 -17.51398 -50.564064 27.36318 -14.522747 -40.75487 -26.451433 -13.488464 -15.559543 6.637315 11.68781 17.453594 2.7336283 -17.40007 8.355624 -12.753811 3.0340981 22.482828 33.77569 6.2934065 -12.9225645 23.45225 1.5389695 2.7621317 -24.235966 13.262118 2.8976831 -0.36395738 -9.52175 -0.18799365 -2.2287288 18.04179 -10.537336 43.146587 20.808361 -5.716106 21.166128 8.636257 28.454824 4.2763815 -3.530414 29.603815 -7.02531 -7.4252152 15.756242 -18.634682 7.147698 21.580925 -17.404118 -1.8325808 17.963606 7.982833 0.24039917 -14.78545 1.8177896 11.656449 -28.032185 4.9306183 -0.697852 -11.782568 -34.071293 23.328934 3.2336962 8.878843 -25.080088 -19.060019 -11.497832 9.551965 16.307306 -11.802274 18.549112 7.714589 23.676231 -2.73584 -0.8345572 -2.1319134 -1.3994133 13.185374 -5.053159 2.5159962 19.224213 3.8353212 -7.2651095 -9.98778 24.300077 -4.1373434 -32.034782 -8.156406 18.034992 4.547219 -11.538034 6.272981 1.6620853 17.115238 -17.28632 6.9541707 2.8325045 -3.2885711 33.62674 -21.263899 -11.235224 15.951528 22.97171 18.14197 14.771018 8.928372 -25.6465 -8.690889 19.736328 -37.835415 33.704544 26.443853 -25.888977 18.711689 0.6955688 16.815908 -38.065823 36.871265 48.412346 3.4641814 6.340368 -6.2480245 47.00248 28.374962 -16.355576 -2.8101141 5.8657804 14.590429 47.063908 -28.159946 -17.096989 36.21102 -22.96575 2.7854316 9.88741 13.113033 -27.386087 10.657906 8.542066 10.319049 43.339344 25.185165 43.305153 -11.620716 -41.215717 -2.9658911 -22.326887 -2.843588 8.326073 -8.099428 59.978855 15.594396 -28.51957 2.1505053 15.857795 23.958918 21.448753 -6.1786857 -10.114755 1.6122532 41.701015 37.481472 -11.811132 -7.803875 -20.139282 -0.5525256 -25.544222 8.884086 5.443985 -2.0365484 2.6100688 -11.25526 12.809466 1.0671422 19.946924 14.861516 9.69272 8.072074 4.29107 17.03089 13.581346 5.0600815 7.985094 3.0872147 -0.08960202 1.4596516 13.598419 28.811916 12.752722 -3.3432844 2.763562 -2.4117036 2.2028663 16.293264 10.692357 -4.623273 -14.709696 -5.102123 -4.590513 17.626476 -10.027567 -3.2385702 15.63126 -8.751829 -0.8533075 3.6549594 -6.920001 26.070278 -19.039078 -17.273426 -19.518707 16.12924 1.9754914 16.838236 2.3920155 7.621959 1.58585 0.3179227 1.2775147 -0.4333775 18.780403 1.131274 -34.301434 -20.293861 -2.3469641 0.41314912 -2.7516718 -6.265463 19.862236 0.16363172 -0.13092075 -12.284253 -10.608839 -2.4389226 14.168079 8.469771 -12.856862 14.380709 10.606329 13.485718 4.671114 -27.616476 -10.882102 8.2870245 -14.1193905 -17.278395 5.8896847 -1.3988221 4.1731186 -7.6934114 16.619707 11.822919 25.913515 -11.347943 4.475119 3.600646 -2.5204387 5.0189676 34.440353 31.077618 -6.6755857 -14.230199 12.283039 13.641752 -3.8646636 0.3478053 7.109339 3.1349435 23.284487 -19.066866 -14.549276 -3.4595942 26.461823 5.170967 19.523796 -21.927465 44.117798 -9.280756 3.717434 -42.231506 -7.942528 -9.900697 22.256903 13.356206	Beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc is a branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-D-galactosyl residue and an N-acetyl-beta-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GD2. It is an amino pentasaccharide, an amino oligosaccharide and a beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc.
8215	2.3310363 2.8057375 0.9469437 -7.058077 2.4014056 -4.142606 -1.9485811 6.431851 -5.875155 3.075873 4.4830885 -9.134119 1.1178609 -3.934048 -2.3071299 -4.552083 -1.9714175 5.684281 -8.476657 -1.2211306 -5.2351675 -3.5191102 0.6622169 -14.054119 -1.6527451 8.472407 0.2906301 7.8060465 -6.1965322 -5.2020626 0.7871273 -4.7951756 0.112670675 6.3250775 5.644074 6.2062654 -5.958655 15.168943 -2.1681604 8.375474 -3.0617552 -9.273898 -0.25236207 -1.8069934 -10.544172 -0.39742902 -3.1550474 3.316948 -0.47604153 6.62515 6.6168523 4.0626764 5.701216 6.6094465 4.3532143 -7.6027145 1.734157 -2.0190296 1.4866755 -3.0508664 -2.0080109 -11.540995 0.9919088 13.036975 6.6418552 0.36056584 -1.559871 -1.2682216 3.129127 -2.1678982 -0.22157323 -2.6257055 -4.072742 6.319906 -1.8009495 -0.31362602 -0.031745538 5.452792 1.0194316 0.8825041 -6.8578115 -2.5795064 0.51036435 7.423175 2.277455 -0.41596723 2.906925 3.182513 11.585017 -6.0754476 2.7467146 7.8673396 5.9803333 -1.088561 1.2995716 -1.5210813 1.2525454 -0.71318537 5.535258 8.242695 5.2631154 4.8603044 -5.1829786 -0.50977945 -9.443507 6.302356 1.9125935 2.0975056 3.8969934 9.329189 -4.323027 7.279633 -7.885145 -1.9446845 0.9085299 -1.4117732 -0.3535393 4.1586857 5.797909 10.088609 11.388676 4.4913626 -7.848475 -0.95321155 3.2912142 -13.931169 6.236868 9.986397 1.8370625 5.472446 11.738356 -7.8091774 -3.700582 3.7479444 6.4508758 -2.5666282 5.5299387 3.5081096 14.036329 -1.2950851 -7.448382 1.7716308 0.419178 5.1743045 11.235755 -15.430711 -6.389854 11.153716 -8.079609 1.94399 3.547001 -0.66741765 -6.685894 3.141568 -6.101008 4.1414604 6.5467772 10.7967615 14.926892 -0.07065197 -10.226273 2.2088277 -6.164286 -7.548575 7.6856194 1.2936552 6.1476274 10.126565 -4.474293 7.5730443 4.3105702 8.508054 -1.3276726 1.1069064 -2.6361187 -0.6843997 14.021983 4.9844837 -13.3454895 -13.532995 1.7283283 0.9773732 -4.966466 1.6870297 8.105588 5.2613854 -2.7856042 0.47492468 5.5100617 9.855289 2.9864798 12.702993 -3.5312672 -0.62898874 -1.355488 1.6357727 0.8410479 7.727554 6.155954 1.37634 -8.126934 -1.0230756 3.3015451 4.060972 0.9784189 -9.084263 1.3161662 0.52079976 -0.0291015 0.7211238 -4.5019507 -0.4891651 6.0042577 -10.246082 1.6751097 -2.020431 -8.620799 -2.2736354 9.13282 -3.9761763 -3.9400673 6.26354 -5.970869 5.252899 -18.869095 2.4058185 -4.967386 0.6383701 -7.3704786 8.053259 -0.600174 1.6731927 -6.5426764 -4.498385 0.06383242 1.0438842 11.64095 1.0089899 -4.24617 1.9398963 -1.2974366 -3.8648114 3.1896827 -1.8313307 3.0483227 3.005908 3.6606455 -2.9154148 -4.688026 7.150598 6.4508824 -1.7688835 -2.263249 2.2895186 1.184638 -3.0415497 6.307423 -7.893984 -7.687213 -5.313563 1.305594 -6.3391743 -0.7361409 -4.527664 5.181431 -0.30246106 0.7651245 -8.444128 7.730899 -3.1960428 -6.249746 -4.1020904 2.3335135 3.272276 -0.44518083 11.00517 -5.1747317 -4.5468373 6.9301324 -5.1458664 -6.186798 -1.5132866 -2.4525673 -3.5431242 8.393481 3.86495 1.9144893 -0.21355702 6.711275 5.861557 9.211791 2.0970442 5.8217206 0.4010093 3.353614 -7.8619614 6.682768 -1.0087572 5.3754463 6.026505	Docosanoic acid is a straight-chain, C22, long-chain saturated fatty acid. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a behenate.
174	-0.40254372 1.3266824 1.7663696 -1.2435058 -0.07185517 -0.52097446 -0.3169302 0.13763735 -0.5625502 1.636786 0.70176005 -1.5318439 -1.315176 0.711887 0.13931024 -0.8110939 0.40412235 -0.5239072 -1.6446481 1.0298164 -1.2276607 -1.303288 -1.2206296 -1.6723592 -0.54604757 0.57025975 0.33650506 1.3226678 -0.4859224 -1.4411124 0.26325172 -0.771344 -0.47500667 0.77473754 2.0822759 0.576649 -0.8779909 1.9935968 -0.6211519 0.27407113 -0.98320687 -0.8975471 0.4296158 0.0069510266 -1.0042311 1.0927866 0.40285486 1.1785958 0.57717144 2.132017 -0.16001189 0.04388043 0.614344 -0.04475593 -0.15552427 -0.5147342 0.536054 0.3147241 -0.16745064 -1.1435189 -0.71293914 -0.7038646 1.1645808 0.90578794 0.0357873 -0.46643418 0.26646063 -0.52208793 -0.3931178 -0.5975715 0.13278577 0.29639554 -0.4857558 0.36677587 -0.6129808 -0.7222837 -0.15114745 2.328418 -0.11794715 -0.61908364 -0.38620183 -0.6475782 -0.51274323 -0.16818604 0.54101855 0.5271248 0.682239 0.5768303 2.0382764 -0.45649245 -0.30919376 -0.026817925 0.5992654 -0.4246738 0.10517517 -0.19531775 -0.02341452 0.57958585 -0.012185089 0.4857651 0.53516513 0.71004325 -1.5071157 -0.18700203 -0.43087026 0.47997198 0.43367904 1.6315345 0.7359118 0.62932026 -1.3180304 -0.1330213 -0.6571248 -1.2792807 1.1353828 -1.0710548 -0.57798827 0.7455231 -0.17880729 1.802389 1.3891029 1.0737481 -1.8483025 0.26301664 -0.10272038 -1.0312917 1.55521 0.9749878 -1.0258391 0.81843793 0.888209 -0.4747764 -1.4753144 1.0226145 1.6886489 0.8371403 0.46520147 -0.024933875 3.221714 1.1168966 -2.0876627 0.7222762 0.41438973 0.87002844 1.9711272 -1.5345619 -1.5260326 2.012185 -1.4291124 1.4972159 1.5127997 -0.1881872 -1.1117151 0.58425397 -0.5159138 1.0773308 1.9157772 1.4583447 2.7910783 -0.28150386 -2.0563793 -0.40979135 -1.222333 -1.011609 0.96640944 0.06397157 2.3589501 0.71557283 -0.8183022 1.2542366 1.0985311 1.2670622 0.72749525 -0.33641684 -0.8334295 -0.1566306 1.8971314 1.8502579 -1.2272794 -1.4726789 -0.8560587 -0.7051635 -1.4067373 0.4542136 0.32804435 -0.083592325 1.0893997 0.17766948 0.11363475 -0.1752818 0.91870546 1.766079 -0.20360449 1.5271046 -0.0054578334 1.428313 0.6665249 0.48896614 0.2661967 0.433807 -0.4034382 -0.54842335 1.3144858 2.3924942 0.6223178 -0.4574105 -0.50215507 -0.2563405 -0.12617882 0.750702 0.17289214 0.22449121 -0.3282787 -1.3312006 -0.38798785 -0.239017 -1.1369977 0.46937788 1.2012461 -1.1108861 -0.60833323 0.36811727 -0.6210296 1.8074486 -1.5204356 -0.65788716 -0.83089536 1.2096941 0.34801662 -0.48708862 0.11513152 -0.046392314 -0.29679376 0.164666 -0.53115255 -0.32823005 1.2027276 0.39906287 -1.0629331 0.07223769 0.018410787 -0.7752835 0.008791868 -0.5128886 1.7520392 0.62253386 0.12396319 -0.20522392 -0.5973713 0.50886834 1.599076 0.15928257 0.29914305 0.47751832 1.216819 -1.3336464 0.84814763 -1.6433645 -1.4176203 -0.4429583 -0.43715504 -1.5398703 -0.3274799 -0.049826927 1.0886711 0.10196611 1.9559741 -0.012628365 1.324945 -0.41345632 -0.37281963 0.17002992 0.3032422 0.03991747 2.3484921 2.2433767 0.17183146 -1.1931766 0.43345594 -0.08336215 -0.77768004 -0.1683802 -0.125831 -0.84773225 2.1944113 -1.4412673 -0.26169562 -0.17632434 1.6982156 1.3640232 0.34543282 0.108946204 1.4994106 -0.50002277 0.59913725 -2.1100683 -0.116174586 0.16000511 1.2709577 1.2644782	Ethylene glycol is a 1,2-glycol compound produced via reaction of ethylene oxide with water. It has a role as a metabolite, a toxin, a solvent and a mouse metabolite. It is a glycol and an ethanediol.
72193825	11.243802 22.51999 8.475272 -14.148424 7.527624 -26.643555 -7.6957664 20.093838 -0.63565874 17.307798 23.661842 -19.14931 1.7346758 5.19594 5.16264 -14.433002 5.1512656 5.722683 -37.876347 10.702627 -23.687714 -19.445555 -17.237219 -27.800423 -19.582184 14.544078 5.3074327 26.072811 -13.608398 -19.365503 -0.36663157 -6.3420744 1.0018468 19.735945 27.230698 13.630468 0.29146367 29.784937 -2.0013177 10.804273 -13.262105 -10.188207 -4.8317156 -9.700995 -24.525028 2.643786 5.7557464 1.7373474 -5.321852 11.115645 28.432947 2.5877814 18.98566 14.898035 21.078596 -13.1398325 2.7496629 -2.5956457 -7.616379 -14.922366 4.386789 -19.95972 7.9531136 23.976162 3.551353 0.21777993 6.6810045 0.29019094 9.0780735 -3.493311 1.5773277 4.210941 -22.996397 11.795379 -3.9744806 3.9684272 -19.45632 13.212419 8.699132 6.841644 -14.322273 -10.954615 -0.09642322 14.750954 3.8902524 -2.49323 13.354818 9.617425 25.948597 -15.04291 -1.3115009 5.2360077 13.19679 0.5535105 -8.123871 -1.8701781 15.334786 -1.8498123 10.120311 10.700326 14.263912 12.533245 -14.712369 -1.4128833 -10.617059 2.9364588 2.9472485 -1.367152 12.453241 28.57286 -22.34211 0.84834445 -20.334515 -5.4087586 15.806202 -0.114342086 -6.636891 4.548751 20.041805 22.08891 31.154425 -0.47037476 -26.301914 -0.47458762 16.620714 -38.64805 33.831 25.964039 -2.627939 27.055223 22.608852 -8.664276 -20.032084 20.833511 29.745033 -1.7644193 12.842619 1.2633843 36.56389 15.545866 -5.7673264 -4.4971385 5.378982 20.067179 34.580803 -36.114353 -9.15149 35.574814 -29.496979 2.0582917 15.403787 0.64292115 -28.045038 4.043881 -9.574277 7.482858 19.6378 28.441248 35.049007 -11.456072 -21.996946 6.5042553 -23.57544 -16.955463 17.507494 -10.034726 28.724918 21.358376 -21.693712 5.5975895 9.862464 19.81772 8.668916 -5.380045 -0.7141361 -6.9057817 34.062683 12.445458 -9.335964 -15.78015 2.4023986 1.3343785 -10.610377 -2.7601545 17.627272 4.5210366 -5.324822 -3.3586233 7.881745 7.584197 14.983137 24.022274 -0.23730038 -3.7632406 -6.614557 7.5263352 4.8953724 1.5209515 2.905222 0.79976857 -13.722334 -10.379523 13.777292 18.624678 4.1473556 -3.9155498 3.660825 -4.284669 13.945638 11.64105 -2.9594831 3.3538926 6.2248807 -6.159663 0.61099076 7.315032 -8.47207 4.1192966 20.069286 -3.9785578 -5.663773 -0.76250476 -14.193297 11.0104685 -32.465412 -6.9098487 -9.081519 -1.6761745 -4.1598077 5.1015487 -1.0665692 14.767664 -9.108488 -10.520623 2.2529511 1.3610559 27.831388 -6.2056036 -6.264188 -5.252652 5.3492913 -3.5017512 1.6292907 -9.677254 14.064794 4.387731 4.6232557 -7.75648 -7.206073 9.003516 19.26831 6.0910115 5.151115 2.3270433 -0.6358923 4.301411 11.771618 -25.535 -11.626763 -9.076784 0.8603109 -12.743604 -4.7976384 -7.2683353 11.139549 -3.2916303 8.099167 -1.8979483 16.959272 -8.774423 -5.4903164 1.9665487 14.648335 1.7185967 19.780186 16.250458 -3.37866 -14.898136 8.232227 -1.3889375 -3.2953455 -5.7291965 -12.919173 -1.472615 20.422913 -2.6091263 1.1235896 -9.418002 13.474197 2.7367706 22.467379 3.36362 18.047945 -5.837775 7.957107 -19.953001 2.3248022 9.451633 8.332869 11.197248	(2E,15Z)-tetracosadienoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z)-tetracosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z)-tetracosadienoyl-CoA.
39468	2.5692317 4.5359883 -1.1567302 -3.102023 -2.8103812 -2.0215123 -4.323745 2.238864 -3.3419259 2.7939415 6.7929473 -3.0724468 0.7646077 6.3493752 1.9253958 -1.4088073 6.888707 1.627633 -8.584316 3.5551562 -5.066187 -2.7718372 -1.2452627 -5.9920654 -3.3357418 -0.51766264 1.6773211 9.81842 -2.8681152 -2.7365017 1.370712 -0.1738373 1.3590827 6.7670107 4.0360956 4.9358296 3.0255227 2.1004865 -2.3026037 -0.01579253 -2.853864 1.2836471 1.1377875 -5.5724945 -0.77723527 -2.3915336 6.207455 -3.1147656 -1.0112046 5.0968776 5.9403696 1.3966799 3.3725617 1.6579667 0.18427387 3.5135436 0.15326425 -1.1099513 -2.878564 -1.7763302 1.80648 -3.2177637 0.47410768 4.7727084 0.5719037 -0.8270787 2.9697404 0.61787707 0.539376 2.4952235 0.376197 3.9712088 -2.9611447 2.073076 0.721806 -0.17816097 -4.417158 6.1933146 6.803668 6.13456 -2.4195201 -1.5763634 1.016116 3.967595 1.8940185 -4.196631 1.9002029 -1.749021 11.1788025 -3.7093887 -1.0945383 -4.6267443 -0.5041354 1.8863518 0.8006376 5.6533484 0.54771423 1.041376 -0.7516789 2.2836907 1.1684461 -4.9385757 -3.4230468 -2.736352 2.2814858 0.38593453 -4.5803976 -1.1625078 0.6247577 5.0076885 -4.588643 -4.789712 -5.2077665 -2.2229862 3.7682242 -2.1473045 -0.16867621 0.82001114 1.6042209 5.3397994 1.5624667 0.123262614 -2.9377446 -1.3667638 5.267195 -7.697595 6.794489 5.8362017 -1.6536036 6.319728 5.315679 -0.6740537 -8.054083 3.016495 6.269329 1.0737913 -1.4942446 1.2376558 4.3491106 4.8269167 -5.7609053 -3.7924387 -0.4912744 5.5440035 6.29475 -8.727795 -3.409076 4.215416 -5.124269 2.0498579 2.9587133 -3.0164022 -9.909663 4.060935 -1.6243775 -0.9416715 2.5214462 2.4823587 3.0488534 -5.527989 -2.1339765 0.6120774 -6.2264166 -4.261617 2.039834 -1.251376 6.629551 5.2190566 -2.3155143 -2.6838546 -0.31364405 2.6143258 2.9159377 -2.482398 0.49296278 -2.646863 4.0944414 4.263208 -4.921165 -0.07768063 5.431891 -1.3942307 -4.7673984 1.3245603 2.7591953 -0.46615177 -2.1426387 2.741485 -0.71198845 2.225623 2.1749692 1.5997334 2.2230086 -2.4372256 -0.9262359 1.0716554 1.8243164 -2.4865136 0.37969056 0.78217417 1.779844 -4.402713 2.6176143 2.6875694 -0.01123306 1.848797 -1.9646237 -2.013622 2.4730198 1.6869899 1.4168539 3.925617 0.6455553 0.90096384 3.5519817 2.3447623 -0.9306744 1.346072 1.2096717 1.0029635 4.241036 -4.1465683 -3.3082757 -0.6554651 -7.7881165 -1.720136 3.3221426 -0.4579238 -0.18280196 -0.29284433 0.17298983 4.8554955 1.7750396 -2.6759968 0.5123083 0.12612478 1.1696866 0.43343917 0.65116465 -4.1920977 0.23639548 -2.1894684 -0.6957486 -2.992006 1.1423362 0.8177514 2.1986134 0.45985615 -2.450542 3.0573158 2.192608 6.7697945 5.854247 0.614009 -5.151805 -1.1170597 3.4158125 -4.873713 1.3537418 -1.7681563 -1.8335687 -0.062146403 -3.4064977 -0.3887564 -4.2299533 -1.4343536 0.62185496 0.24189414 4.2363276 2.167707 2.38702 -2.0956926 -0.5631188 5.192226 8.220541 -2.5679514 -1.0438175 1.3186209 0.43604434 -1.6435702 -8.84353 -5.0433717 -6.4229608 3.5979862 5.4877505 -3.0419352 -0.802107 -0.855423 7.3371387 1.8864963 3.0356014 1.0247179 8.733538 -3.7106702 0.08387807 -7.8605437 0.58567923 2.6526313 0.045359083 4.291922	Levobunolol is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 3-(tert-butylamino)-2-hydroxypropoxy group (the S-enantiomer). A non-selective beta-adrenergic antagonist used (as its hydrochloride salt) for treatment of glaucoma. It has a role as an antiglaucoma drug and a beta-adrenergic antagonist. It is a propanolamine, a cyclic ketone and an aromatic ether. It is a conjugate acid of a levobunolol(1+). It derives from a hydride of a tetralin.
86289587	-2.5915065 19.599714 4.3426943 -42.673607 -0.3220265 -42.50076 -7.6378975 14.943882 -21.236765 1.7523568 20.11077 -37.618843 -0.38730913 -10.697713 -11.528684 -17.973896 -7.785139 -6.0883512 -36.397766 16.288124 -40.400093 -22.423695 -12.884468 -33.83473 -17.482368 8.4455 20.47032 23.579191 -18.574669 -29.61763 8.109847 -21.96168 -5.6301193 29.226755 20.177769 21.506311 -9.003005 21.082247 -6.7825465 40.544525 -5.239296 -9.7896 -13.387119 -7.3970323 -47.544044 -8.597794 2.4961255 16.848063 -8.05312 35.783672 27.396875 13.678406 4.4767504 20.837904 21.064167 -9.805594 28.470556 5.045513 -6.1703377 -17.316916 -8.528247 -21.445406 38.47277 24.731009 -23.39842 20.662563 25.455486 17.652164 -1.8480618 2.6045 -4.453935 30.31751 -39.428913 -0.6981827 -20.729115 0.7878171 -24.083488 1.6171844 10.912539 38.735725 -39.208984 -12.269387 -15.900274 33.448944 24.555372 -17.422737 8.269838 20.522076 40.104713 -1.5249486 -7.2738996 1.9547127 -9.977127 17.29103 -6.0125275 12.389901 0.9713576 4.7196302 -20.624105 20.58128 11.628503 11.792591 -18.093992 -17.447102 2.8039343 -18.030151 -11.952176 1.5383265 -4.024895 33.395267 -31.886633 -27.426413 -34.70828 8.0769825 12.688504 -13.657827 10.462062 27.726156 13.182845 32.274136 20.66433 -0.021945108 -27.072922 2.1329558 22.914228 -43.614426 50.265007 52.330544 -0.3637042 15.618803 59.6344 -3.4162734 -32.554085 36.63739 29.295979 -12.764682 -14.647872 -6.1224947 55.976437 0.7581273 -14.694402 -16.83722 6.6612954 28.862207 42.423454 -53.911575 -10.199065 26.45065 -38.566853 -2.8989797 12.420468 -3.7529132 -27.458092 20.143309 -7.825492 -5.6719875 28.621624 18.746431 36.08895 -21.407341 -37.9881 1.1417065 -21.021023 -37.375793 15.028239 -27.080061 50.088844 18.38726 -20.20554 2.6943288 -14.315945 32.78237 8.319056 5.336162 -5.685204 -24.149128 53.377026 48.1623 -59.354645 -69.443504 30.904093 -5.506775 -17.237358 17.479074 32.34087 14.754902 -11.269764 12.919565 20.123898 34.578777 36.493454 34.33149 6.0867114 -24.552711 -10.146137 1.5185381 15.502994 18.769764 9.398805 -5.5769963 -16.662285 -23.936077 13.665702 25.438267 -3.7268674 -12.628434 23.729834 16.302475 22.004513 18.120813 5.809042 -0.23875448 4.2028265 -9.489307 5.3294935 22.116684 -33.220577 1.9253242 14.105636 0.6550414 2.2165923 7.725704 -19.959133 11.687974 -51.438545 3.5483086 -12.216532 8.641723 -31.392212 26.22115 2.5203636 14.21881 -37.346603 -16.161495 18.281284 12.22011 25.95442 -0.4873358 -5.574004 7.2773476 13.4656515 6.9801626 3.91922 -8.200837 18.176956 -12.020112 -4.1114483 -4.6921773 -21.98988 16.188145 33.9562 15.699495 -1.6201172 18.837389 -16.730497 -2.892392 33.27691 -17.058548 11.582664 -1.4239113 9.9142 -24.654505 -12.357046 3.1054833 12.751034 6.982895 14.965977 19.488512 31.671375 -15.510178 -6.8519063 -6.1969094 6.0023303 18.299545 38.637886 -7.2472744 0.785359 7.8107257 -8.050267 -6.6949673 -27.141745 -0.7679367 -9.437519 19.668894 39.18009 -0.01819148 2.7087278 9.745691 18.053146 -8.409182 47.856194 -0.5535819 30.119534 -25.507763 -9.441622 -37.10174 2.6116743 2.5759888 14.650864 15.660787	Mastoparan-B is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising leucyl, lysyl, leucyl, lysyl, seryl, isoleucyl, valyl, seryl, tryptophyl, alanyl, lysyl, lysyl, valyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa basalis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.
72193783	13.056665 26.336777 9.068481 -15.923462 6.296285 -28.674646 -11.080308 19.22989 -6.1528687 21.048035 31.112247 -21.156359 4.3724914 6.687475 6.765726 -15.196284 8.389463 8.684299 -42.63801 12.104016 -22.532206 -18.82755 -16.420359 -30.49526 -22.16999 16.367245 6.2238626 31.029339 -15.303778 -21.18461 -0.32844445 -8.773651 -1.6176536 20.36748 34.167015 17.037346 1.2347469 32.690224 -1.6586887 12.628265 -10.996284 -15.073805 -6.2938175 -9.983294 -27.323317 4.3585334 6.1355276 2.0777287 -7.146286 12.308958 32.353203 5.8260756 22.39429 17.311228 21.72424 -15.486194 1.3246098 -1.5473708 -7.3051267 -16.768888 4.901158 -23.830282 6.867376 29.035677 4.5050464 0.8631581 7.802047 0.44277185 11.114522 -9.961787 4.244475 2.5068862 -24.062597 11.755186 -4.026739 6.580793 -20.755453 17.496239 11.160315 8.163737 -15.343041 -9.737242 1.9114422 20.444914 4.951849 -2.8252063 11.685286 8.492495 29.96664 -19.377163 -0.3307796 5.7592163 17.28055 -1.4628855 -9.803941 -2.5605433 14.267327 -1.255359 10.12736 12.22185 15.843979 12.602625 -16.815117 -1.7864568 -14.000827 5.70542 2.453107 -0.67815673 14.888365 31.309967 -24.191229 0.76429653 -25.348066 -8.249508 14.948624 1.7149159 -11.754003 8.774099 23.141956 25.707657 37.890476 -0.92382866 -22.416304 0.30026054 22.09174 -47.434532 37.907524 32.101578 -6.0982623 32.55129 26.289549 -12.52428 -21.586992 21.405807 33.271656 -4.166854 14.4225025 0.41146612 40.0484 18.148523 -6.0216346 -4.7558365 7.6743474 21.476786 37.595497 -42.02731 -10.481263 39.80622 -32.31757 0.89736295 14.412292 -0.5912956 -32.2283 4.6518893 -10.408168 8.022656 17.749018 31.460585 40.57729 -13.154285 -25.847775 9.69901 -22.973557 -18.293842 22.26783 -8.8531885 28.276457 25.931202 -22.290363 7.664733 8.776185 22.104221 8.333617 -3.3823066 0.03148006 -4.930042 38.285515 12.530251 -11.359411 -16.03218 2.0403676 3.0269606 -11.99509 -3.3629963 20.794565 4.8142643 -7.020795 -4.840284 9.759321 10.068531 15.404957 27.599768 0.9361148 -4.582634 -4.581572 11.057972 8.337216 2.7519166 5.779423 2.3829248 -12.132264 -8.924897 14.34068 17.09762 6.66774 -5.786297 3.8927803 -7.820323 15.394269 9.370063 -4.7763186 5.129625 10.207999 -10.236977 2.74879 5.12786 -5.6035194 -0.10796696 21.73877 -6.26766 -7.708015 4.274277 -16.88387 11.707935 -38.839302 -3.7354686 -13.47914 -3.6258192 -5.7799077 7.2323046 2.334036 15.397339 -8.482889 -12.919324 3.8097932 1.4170943 31.95164 -7.9084973 -10.662339 -9.072244 3.9730194 -3.9416237 2.2233768 -10.634179 12.969932 7.2156653 2.5876145 -6.908852 -8.780223 15.829543 23.410309 7.4486194 4.7422137 2.9613504 2.0387752 1.2492326 16.318226 -25.665123 -16.268295 -11.773675 3.597586 -14.16858 -6.9218183 -9.16237 11.554119 -2.2428176 12.434337 -3.490136 20.809092 -9.439501 -7.9298224 1.6023003 13.692853 2.5535011 17.761856 22.380802 -3.0477562 -12.743616 12.286941 -3.6471784 -6.4502053 -1.5940552 -15.037139 0.6159708 23.078173 2.2090719 1.911134 -12.4028225 16.075861 6.3964267 23.04588 3.9094424 19.78624 -6.0667753 10.329507 -18.767141 2.890635 9.965599 7.5692697 10.849446	(2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-) is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA.
86289350	-1.1471437 2.453044 -2.5000339 -1.9775816 1.098505 -2.961984 -4.0786247 0.48137861 -0.2924698 -1.358237 4.055063 -3.0361857 -0.7278813 2.4991481 1.5240694 0.92053217 1.6889132 -0.4421599 -6.948358 1.9227988 -2.9903917 -3.5598557 1.5477067 -2.375982 0.5983825 -0.22323829 -0.658407 3.8395283 0.57512844 -1.7045064 -1.6222129 -2.1492066 4.4028378 2.8870552 -0.16223483 3.8483205 0.68380016 0.50496554 0.740877 -0.42772397 -1.8102715 -1.8218429 0.26319852 -4.485563 0.2753771 -0.7242893 4.1747 -3.9903643 -0.42917988 1.9837457 2.3682551 0.84721106 4.0982437 2.4850287 0.58070505 2.7948134 -3.9741006 -2.1701152 -3.415844 -0.6363317 -0.021764237 0.36294323 -0.058316495 0.8557925 -0.93376 1.1601846 1.7893075 3.1712813 -1.9392962 2.6583207 1.7520732 1.6948142 0.46135336 -1.2044774 -1.5708625 -1.7060672 -0.48567307 3.0105448 5.860779 3.646233 1.197702 -2.9818206 -0.95450383 -1.5167243 -0.3183211 -0.9388513 -0.899066 0.6090483 4.2932825 -0.05385558 -0.23846625 -2.859067 0.021976717 0.9322787 0.0915969 2.7711847 -1.1233759 1.418348 -3.954403 0.56302285 2.1080534 -2.8104734 -4.775511 -2.0867105 2.0909343 0.15677246 -0.49837178 0.066348374 0.9883992 -0.79627246 -1.5125171 -2.5078325 -0.9124187 -1.6256789 2.719285 -1.7588029 1.1744907 0.17525014 -0.50392216 2.4218814 2.1519027 -2.8579845 -3.083588 -1.400443 2.6042485 -1.3250268 1.5844023 1.2730253 -0.7153846 0.18902916 1.0348431 -0.8192641 -4.872025 2.9477043 4.2752438 3.2463696 -0.10440016 -2.7030356 2.2998157 2.083791 0.3929673 -0.903165 -1.0390787 0.6882362 3.447961 -4.9581313 -1.8522834 2.3040786 -3.5340936 -0.7836116 3.650465 -1.4329504 -5.7448974 0.5381211 0.20560668 0.13173443 4.3823967 -0.56315047 -2.9701498 -2.6483078 0.10993535 -0.2760614 -2.0676103 -1.1958989 2.5208466 -3.4230595 6.977654 2.5162072 -2.5482135 -2.1238623 -1.5138917 0.3666375 4.43173 -2.501838 1.4374928 -1.9964081 1.8232181 -2.2337537 -1.7083695 0.8730513 2.057041 -0.1274672 -3.547344 -2.22498 2.1821265 -0.19612402 -3.8187535 2.323216 -0.67550856 -0.15991041 3.890166 0.883317 -0.22797847 -0.18808852 -4.084678 -1.3689117 2.2686024 -3.1733642 -1.4013659 -1.3481796 1.778178 -5.4389606 2.3834484 1.3744419 0.53956366 -0.1786388 -0.9501494 -0.7610847 2.8588355 -0.1675766 -3.4354193 4.3775473 1.573144 0.29959258 2.5247412 -0.7660072 -1.105456 0.4298054 -1.6014524 -0.44498155 2.7978299 -4.9767733 -2.659939 -0.38626546 -1.4793614 -0.30432448 3.6854665 -5.2184944 1.9612234 -2.7940078 3.372541 3.7708955 1.7289933 0.9043119 -1.5759048 0.08703685 -0.5739477 0.11373393 -0.5339179 1.6176438 -0.18737867 -4.282013 -1.3800013 2.0090036 -0.36725608 -0.84786487 3.0125728 1.2486726 -1.9878529 0.26550758 -0.1502749 2.3390274 1.7300457 -1.1813767 -2.9729688 -2.27728 2.2288525 -1.1725608 1.379987 -2.7829404 0.4505671 -1.1331753 -0.9493014 2.7545958 -3.2801 -0.66175723 -1.1516806 1.0678256 0.7659042 2.0826435 2.7415736 -1.8996199 1.0316004 5.377978 5.423847 -2.6372163 2.449107 3.253594 -1.0745012 -0.16888233 -5.5453143 -3.3274102 -2.8427644 2.9404073 1.5148765 -0.6793 2.1673765 -0.9499599 1.7589514 -0.75227976 1.1785166 2.4765806 1.6083239 -2.925796 3.1494362 -0.6171718 1.8950597 2.699062 0.76843596 0.83132595	3,6-dichlorocatechol(1-) is a phenolate anion that is the conjugate base of 3,6-dichlorocatechol, obtained by deprotonation of one of the twophenolic hydroxy groups. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,6-dichlorocatechol.
72715850	-1.602117 3.9666088 1.5083438 -0.7103518 -0.90028757 -12.648672 0.12648049 -1.4069685 8.251198 3.7019973 1.5791254 -2.9755697 -6.169403 7.34688 4.045299 -0.24755634 5.0755825 -6.2851324 -18.4011 9.52453 -4.7293353 -12.275882 -7.7713494 -3.1391697 -7.8633976 0.77989954 1.0082594 7.9282436 1.3397146 -5.028963 3.0321066 -1.5838091 1.582341 7.9906588 12.7557535 0.5326123 -4.200924 8.109051 0.095194034 -1.5703461 -7.691085 6.0985937 -0.6038718 -0.5414636 -0.8699784 -2.7982864 0.31960195 2.2032008 0.72951436 14.516311 5.691091 -4.919044 7.622398 1.5063578 10.997978 1.0949185 -2.3140795 7.2910757 -4.3499174 -1.8768579 3.3942327 -4.7834153 0.38935724 7.7152343 -4.4703064 -1.8979667 3.951898 3.2998185 1.7345428 -5.6054797 -0.9606981 3.0743566 -10.345081 4.0135436 0.7707474 -4.783013 -14.344568 9.654755 0.67677 4.443642 -9.912612 -5.3227925 -3.6339881 3.087146 4.9821444 -4.2438374 4.8121724 -0.1807686 8.357787 -2.848897 -2.8033152 1.4478405 1.4225448 3.5460124 -2.4292667 -1.0121243 6.705549 1.1054665 2.5664194 -4.711671 7.136552 -2.4276648 -9.454616 -1.4223547 6.7479844 4.437585 -2.0538998 -4.4795537 -0.6311662 6.7530646 -6.4060907 2.2462378 0.7060774 -0.4315676 11.060479 -6.818197 -1.7969239 4.7230678 7.9235826 3.6155698 6.0851364 2.3177981 -6.955108 -2.700513 6.561065 -16.741299 13.727468 4.669071 -9.770589 7.06501 0.8512211 3.2133825 -12.740565 14.5140085 15.126574 3.643539 4.0832543 -0.32544738 11.551648 12.2233715 -5.747905 -0.7641213 -1.1244599 2.144864 14.746875 -6.743956 -5.922317 13.278877 -9.406006 1.7187974 4.7555995 4.0651484 -8.082745 3.2742488 -0.31775612 3.8422706 13.147057 7.616139 15.073407 -4.950264 -16.071457 -0.014659947 -7.8270736 -0.2935492 3.3966246 -2.700192 19.891575 8.9091625 -11.38151 -0.20045486 8.038518 9.541345 5.467422 0.35748947 -2.496141 -0.8770802 10.923538 11.153126 -2.5525925 -1.4648159 -6.159312 2.321937 -7.21583 0.6580608 1.8981395 -2.8991535 -0.34104824 -4.461545 2.261814 0.07912724 4.22939 3.947069 3.1415567 2.6746697 2.4747794 4.341853 1.6559048 -0.29059178 2.3955252 3.2408018 0.10173811 -0.42400151 4.488059 10.8723545 4.219013 0.31677446 -0.80737126 0.8618046 -0.83223885 6.097967 1.460655 -2.8625913 -6.018274 -3.280335 -3.540611 6.933904 -0.7968276 -0.080823034 2.0004773 -3.1100419 -0.4015191 -0.6216253 -1.2836643 6.7715716 -3.7746668 -6.491574 -6.8555236 3.001082 2.860786 2.708238 1.2986934 2.4509254 1.3338525 -0.64121324 -1.0316321 2.4498026 7.328568 -1.0306246 -10.0944 -5.8006425 -2.4062476 0.79117894 -0.24409498 -0.92847764 5.07927 1.0419252 2.288495 -4.2806096 -1.8914711 -3.6293297 2.5726051 2.113793 -3.248982 3.4101963 3.3316746 6.316822 0.45974618 -10.201062 -3.481261 2.8890488 -6.213359 -3.450467 -0.8285359 -0.87451524 1.784934 -2.78222 3.593629 3.53797 7.605026 -1.0385964 1.1739471 -1.5806639 2.4031863 -0.34686443 11.317193 6.711649 -1.145955 -5.194915 4.878868 4.5358753 -1.9875554 -2.365055 0.82476956 2.8727596 5.8824162 -7.775838 -3.3813574 -3.0167701 8.474023 0.86494637 3.9298441 -6.169629 14.837243 -3.0323083 2.0769618 -12.791004 -3.3150392 -2.50796 4.6193295 5.2838807	Beta-D-Tyvp-(1->3)-beta-D-GalpNAc6,OMe2 is an amino disaccharide consisting of N-acetyl-6-O-methyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.
6857571	0.19793658 0.8061283 0.12429932 0.12863444 -1.033696 0.108789355 0.75603837 -0.047733307 -0.34654403 0.8522736 1.0033563 -0.19490197 0.6777142 0.011034682 0.75412065 -0.79088765 -0.4327706 -0.57051015 -1.059596 1.1293042 -0.91934884 -0.29187968 -1.2364249 -0.71514255 -0.9328574 0.88991535 -0.12882012 0.8559042 -0.05022295 -1.2899592 -1.2096826 -0.27136165 0.4486354 1.1180837 0.93524337 0.040440977 -0.5575558 0.23399702 0.8435498 0.28725374 -0.591552 -0.6118229 0.80710137 0.5290153 -0.43581876 0.1381543 1.028667 -0.841306 -0.8703555 -0.449783 1.1685758 -0.52663285 0.7178241 0.8036404 1.1775713 0.30198172 0.06372958 -0.33995998 -0.12785955 0.064237565 -0.18347465 -0.74649686 -0.1991308 0.9885909 -0.54438 0.5251454 0.21612063 -0.010628374 -0.7302418 -0.39255485 0.08414444 0.44547772 -0.57540494 -0.46689516 -0.4892285 0.10910167 -0.72022223 0.39514884 -0.29032543 0.25721735 -0.56611705 -0.106852874 -0.09028608 0.3389635 0.011860663 -0.41369477 -0.25584134 0.029028058 0.5598336 -0.14415997 -0.35060084 -0.117353514 0.07288864 -0.01808995 -0.21491148 -0.13231516 0.7086036 -0.5958145 -0.12149018 0.22704104 0.57520807 0.17050546 -0.12283944 0.053776257 0.039062083 -0.23575144 0.21344587 0.2847165 -0.06331365 0.6706464 -0.24075085 0.051502824 -0.048006706 0.22549585 -0.26607704 0.4910639 -0.22888118 -0.66267407 0.654761 0.36268836 -0.104012445 -0.260251 -0.57709885 0.2277241 -0.24707195 -0.4109943 0.574326 0.54626787 0.017254993 0.13152623 0.5785046 -0.4504435 -0.68079394 0.42281753 0.48795214 0.41436598 0.40300536 -0.3358413 0.62479496 0.26943165 0.29108945 1.0366203 0.16333114 0.7252826 1.5205846 -0.45697653 -0.71677357 1.1197988 0.31091577 0.31351385 0.4618317 0.026507221 -0.7691038 0.13541438 -0.41341245 0.34659356 -0.1139212 0.29138914 -0.20969205 -0.50162685 -0.5100708 0.3549337 -0.38508314 0.33164993 0.03231676 -1.4269348 1.5192554 1.029757 -0.5502121 0.56603754 -0.2920854 -0.06364499 0.1862478 0.12692922 0.46527374 -0.27611765 0.7507151 0.20393527 0.7448253 -0.104320094 0.035446927 -0.13833617 -0.52528614 -0.49396822 -0.23771672 0.5408151 -1.1929635 0.16693196 0.35164157 0.336115 0.71741104 1.2033966 0.052081544 -0.35116765 -0.44390586 0.26272213 0.2023153 -0.27682287 0.8702904 -0.17948353 0.010344759 -0.6616854 0.85731107 0.8417016 0.0806798 -0.0637428 -0.13024889 -0.5038219 0.36855817 0.026405193 -0.20820159 0.68825316 0.39966935 0.08590271 1.2332772 0.21233277 -0.6586755 0.82245696 0.37836134 1.1420199 0.7992824 -0.81013286 0.16464937 0.43219668 -1.4337745 -0.30385017 0.2270501 -0.78112656 -0.027350903 -0.04839249 0.81498647 0.9862813 0.35858738 0.12848139 0.057370164 -0.16289395 0.02336052 0.47935346 0.4380148 0.08869815 0.71674126 -1.1609251 -0.40480894 0.20244727 -0.32310992 -0.11364281 0.76110363 -0.26402104 -0.7401494 -0.20201363 0.3114217 -0.15809658 1.0707347 0.68310046 0.05277834 0.20412695 0.2950456 -0.8162569 -0.10906455 -0.34541845 0.07844266 0.19346783 -1.1734885 -0.17132561 0.05227567 -0.23936304 0.8007738 -0.2188389 1.5218341 0.3819316 -0.38384393 0.1260443 0.8895148 1.1836575 0.9549242 -0.5967057 0.79674274 0.13446258 -0.10715887 -0.9996199 0.2583142 -0.69138306 -0.698255 0.7575667 1.0344409 -0.4950061 -0.39119157 0.37767392 0.21946588 0.7864804 1.1679367 -0.13133621 0.52806365 -0.5384435 0.8810384 -0.41502756 0.14508402 0.41577715 0.65971494 -0.5675164	Hydroxidooxidosulfate(1-) is a sulfur oxoanion. It is a conjugate base of a dihydroxidosulfur. It is a conjugate acid of a dioxidosulfate(2-).
91825624	0.55275196 2.626938 1.7544905 -7.069169 1.7667274 -5.9260306 -2.2818508 7.72912 -3.973024 3.7128904 5.784733 -10.37584 0.72567874 0.96535504 0.77188826 -4.8462977 0.42682993 4.6757693 -10.800798 0.9230846 -6.4957056 -7.032192 -0.8872186 -13.602592 -0.276859 7.430799 0.4856732 9.2439785 -6.2837114 -5.8683133 -0.28649706 -5.4387655 1.8468454 5.7283235 4.460619 6.29217 -4.004666 13.465695 -2.505025 6.25988 -3.3196557 -7.598047 0.57646775 -3.834658 -7.7686014 -0.28808454 0.85135937 1.6948402 -0.29597715 8.711062 7.3530884 3.0434637 6.187935 6.1867375 2.897299 -4.9144087 -1.2522817 -3.7548957 0.5736991 -2.1006055 -3.7026234 -9.751211 0.28122026 9.120983 4.557381 -0.71598387 -0.22213182 0.2743726 2.3131835 -0.27284032 1.3764573 -1.66058 -2.704388 5.866354 -3.2226324 -2.1530612 -3.0583131 8.854996 3.59822 3.2524183 -4.8480663 -4.674112 1.097767 4.3903666 2.8170648 0.01782991 3.1096277 2.8088086 12.698311 -6.182969 1.043345 3.84169 4.5877266 -1.066673 0.79481876 -1.7619421 1.8136128 0.32813177 1.4969302 6.227135 3.2652578 1.0768921 -7.3664503 -1.9409894 -5.5050354 4.7801404 1.9870749 -0.22737259 5.450778 6.561248 -6.0393925 4.6862674 -7.2302322 -0.9739053 3.6416183 -2.6021414 0.06355013 1.3908321 5.078652 11.65988 11.494729 3.4185364 -8.731669 -2.506526 5.316854 -13.9404545 7.2401285 10.477922 -0.12678087 5.566833 10.816114 -5.9809203 -5.723005 3.556101 9.886948 0.37173015 3.8400931 1.3450892 12.904411 2.859184 -7.2054877 1.180997 -0.33660823 6.9950337 12.876689 -14.598298 -4.997591 9.1685705 -9.396202 1.2915026 7.0681744 -1.1574742 -10.079623 2.5497153 -6.626411 4.86273 7.926708 8.583504 12.217561 -3.5076272 -9.201772 1.7329093 -5.6119576 -8.180988 9.51149 -0.2991658 8.690533 9.096995 -4.476828 4.580687 3.405354 7.5048423 2.3674042 -0.48713827 -1.5340036 -1.6665372 13.170456 4.416359 -11.534724 -9.05094 3.3292398 -0.13037698 -8.048251 -0.017077334 7.264749 3.7768667 -3.9517426 2.230424 3.6733973 7.9273834 5.098254 9.901758 -2.4130347 0.7027393 -4.009016 1.3061676 1.7219654 5.4781117 2.8394356 -0.050512284 -7.1469097 -4.479202 4.3584514 4.87774 0.63066155 -7.6501904 0.089478634 -0.7428729 1.5490139 1.7060425 -3.3175473 1.5165042 4.968835 -8.253366 1.44882 -1.3539481 -7.4415803 0.41910887 6.2619157 -5.046219 -2.5811346 2.5250573 -7.0872936 3.0194995 -16.971235 1.5384272 -0.8184833 -0.44959348 -5.2507324 2.88277 1.6816394 5.2101617 -3.2742307 -4.4277296 -1.9133415 -0.0768486 8.766344 1.8455193 -2.9562945 0.11540128 0.2673177 -5.5299797 -0.92451704 -1.8533025 4.019085 2.0637693 3.7588577 -1.9324999 -4.772592 6.1519957 6.7061815 1.73739 -0.22308654 1.7674245 -1.1562424 -2.884996 6.6245384 -8.354613 -6.350345 -7.3219357 1.0727737 -8.238555 -1.588918 -0.25212437 1.3414807 -0.53929675 0.44618985 -5.782337 5.9716096 -0.6942687 -3.8988173 -3.6800745 2.0063517 6.873611 4.909849 8.382886 -2.0321777 -2.2864184 5.092724 -4.326348 -8.248831 -2.9546492 -4.2315016 -0.71386623 9.47546 0.72648716 2.3040333 -0.39410895 9.372783 5.7020974 7.0104833 2.3945258 6.471719 -0.30635437 3.996756 -7.6877522 6.898199 -1.5718207 4.5298758 6.14606	4-hydroxy-6-(17-hydroxy-2-oxoheptadecyl)pyran-2-one is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 17-hydroxy-2-oxoheptadecyl group. It is a primary alcohol and a 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one.
45266876	-0.8936515 -0.5977123 -1.8636067 0.397039 -1.5767013 -2.567628 0.60988355 1.6878657 2.8302932 1.7500113 4.15509 -4.1275806 -1.9482448 3.4711833 1.3432846 -2.7139783 2.9595613 -0.76866496 -7.1416483 2.1337905 -2.4116025 -5.2445307 -3.041392 -0.32737654 -1.534237 -0.6133554 -0.5287742 5.4255137 -2.1390097 -3.2638104 0.7111223 -2.1663492 -0.6705984 4.61774 3.2555113 1.885296 -2.4114144 3.7250803 -1.6676145 -2.1667385 -1.2781806 2.8306863 2.8443365 -1.6095797 -2.5043666 -1.326277 1.8991836 -0.88004434 -0.08382331 3.8682203 2.3278227 -0.9401693 3.8347275 3.17898 -0.41110176 3.204594 -2.6659029 1.832893 -1.6044438 -1.9091263 2.782952 -1.2009466 -1.2809486 4.081909 -3.5616722 -0.8734232 4.262998 2.1746013 1.4642003 -0.0024228916 -0.9445622 -2.4855893 -2.7259848 -0.0036325455 0.56622523 -2.7905927 -3.0688496 6.0108333 3.4251208 5.0329037 -0.14016494 -0.99699104 -0.86341375 3.7785602 0.3436912 -1.9424461 -0.8438734 -0.46993917 5.3259206 -1.5210305 0.053905398 -0.021662187 -1.9347471 0.53386635 -2.04512 2.2605298 4.098629 -0.14827642 -0.9024537 -0.020318776 -1.0740855 -2.4483624 -4.177931 1.9449787 1.4767213 2.9409938 -1.0894612 -4.20581 -0.47637945 3.6552873 -5.8259034 1.4265306 0.2262279 -2.1158388 3.0540662 0.30732855 0.48744118 0.45105588 1.2921938 5.266185 2.5396705 0.81241626 -2.8824658 -2.4934464 4.550168 -5.7039285 6.7149067 0.23487443 -0.8810194 4.1699247 2.3480844 -1.3840853 -3.215755 3.836149 4.200845 1.2821739 3.9109104 1.0558397 3.086029 4.660276 -2.4391246 -0.6056915 -1.5455248 0.47868142 5.109914 -2.2633896 -4.068204 4.4620833 -1.9340408 -2.7188053 0.60484505 -1.7127204 -2.013388 -0.25417608 1.4037329 -0.11843371 2.4895358 0.5520713 3.121523 -0.97935486 -2.7512949 0.21647117 -4.223113 0.37115365 -0.21119034 -1.024546 6.23439 3.9410288 -5.7084355 -3.0576603 3.4245427 4.389669 2.758563 -0.515755 -2.5308478 -1.457806 3.225421 4.0310717 -1.0247222 -0.08011815 -1.7632422 3.8671868 -3.5485017 -0.49505705 1.4678723 2.3318844 -2.2313707 2.1786418 2.1208096 0.4709866 3.1426108 2.780228 1.8186059 0.70746815 1.9502907 -1.9024675 2.878134 0.62999177 0.37084085 0.9073684 -2.246198 -2.3669257 2.4528942 5.769502 1.4829001 2.155568 1.1606004 -1.2570106 0.9414974 2.5102408 -1.6166906 -0.30956852 -1.492245 -2.199447 1.455285 1.1008242 0.3048789 -1.1211014 -1.6381781 0.43075627 -0.44855854 -2.424777 -4.6127715 0.432632 -1.8617134 -3.5052829 -0.21952483 1.1107166 1.3719184 2.1922874 0.71764475 4.723911 1.0339041 -0.81008327 -0.26836836 0.9784602 2.3870742 -0.14675474 -4.404261 -3.7690074 -0.96787363 -1.2980064 -1.779004 0.6507268 -1.7003843 -0.66600555 3.463259 -0.3736916 -3.4112256 -2.2883317 1.0874535 1.8801194 0.96793926 0.5136977 -2.6600473 1.6792272 1.4807998 -2.6647968 -0.0056257397 -1.5260489 -0.83596486 -1.8710715 -0.80776536 0.4284668 -0.6745208 -2.8456273 1.2275112 1.4475496 2.112614 0.8948016 2.1932027 -3.6028662 -0.1023622 4.477932 5.4072948 -0.601314 -0.12593786 1.488182 1.3834747 -1.9298058 -6.5355 -2.661867 -2.2646344 4.0717773 3.7900634 -3.139483 -1.1862714 0.5247935 5.8139286 2.0852582 4.928412 -3.2234952 6.42025 -0.8061162 -0.7476516 -5.305554 -0.38393742 -0.6889677 1.8317008 3.5834813	3-mesyloxymethyl-5,5-dimethylbutyrolactone is a butan-4-olide having a mesyloxymethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a methanesulfonate ester.
50900602	1.1767977 4.948529 -3.5384588 -2.701735 -3.7866268 -3.6816437 -5.1426864 -0.25223696 -0.7577527 2.456506 6.877886 -7.7904882 0.44608712 12.078602 4.627298 0.27514613 6.4719906 0.014327258 -8.609342 4.2197733 -4.712506 -6.898272 -3.2059283 -2.4480214 -2.73307 0.30015323 -1.8447613 10.722273 -1.2911232 -4.183729 0.8900585 -0.9480785 0.33299983 5.2848554 5.065725 3.2506177 -0.3740347 1.7023013 -2.5771914 -0.43824095 -2.5889163 0.7828027 5.4716306 -6.0785527 0.073975116 -2.9799259 5.3858047 -3.30779 0.38564926 4.3341675 6.1400156 -2.6840804 2.6015005 2.6238225 -0.6819616 4.3118825 -1.1768434 0.28495324 -1.726264 -1.0911725 -0.28010064 -3.344038 -2.6513772 5.2157335 -2.1928246 -1.3761604 2.6369035 5.1124005 -2.1875477 0.49186948 -0.4833364 3.1611178 -4.229824 -2.2050712 1.2471302 -3.5491223 -3.3420029 9.001601 7.279642 7.400487 -0.262252 -0.765002 -0.9461666 4.649591 1.6469473 -4.19506 1.0528132 -4.832668 11.612226 -4.643633 0.009832472 -3.6612334 -2.921189 0.004609055 -0.7871365 5.699266 0.13628803 3.2621467 -5.264301 -0.5342078 -0.35532612 -9.512723 -6.2577143 -0.7096298 4.7856045 1.2975624 -3.7525797 -5.51913 -1.8093355 3.2287319 -5.720916 -1.6204242 -0.32037035 -1.0293072 5.569265 -3.3470042 0.256184 -1.4639201 3.4139383 6.545351 2.5283892 0.65376234 -3.4045959 -0.22362132 7.2101808 -7.625056 7.2074547 4.2119036 -1.9174204 3.7104435 4.156619 0.9298764 -8.213775 -1.949957 8.046635 4.721425 0.028177734 1.1269301 4.833264 7.497725 -5.261149 -0.47816697 -3.0177853 2.7865043 2.1674342 -5.789286 -5.090487 0.4719885 -4.1333213 -0.17609027 0.625781 -3.6151738 -11.133044 3.0409312 0.90027994 -2.412905 3.705435 1.2249231 -0.10303862 -5.537211 0.08622573 1.8288089 -3.691691 -3.5422 -1.8954644 -1.7585056 5.613552 1.9928038 -2.2078857 -3.9143894 -1.8469963 2.8358934 1.9395721 -0.5623158 -0.7790883 -3.8634598 -0.62401974 3.5328474 -3.2338977 1.9867927 2.1720748 1.1352553 -6.746146 -2.1052492 3.6575987 -1.1002226 -6.9843154 5.261252 -0.683042 2.9182572 5.336359 2.5383613 2.5245798 -3.8314059 -1.7286903 -2.5527887 4.6517825 -1.9769397 -0.124724105 0.38114792 4.040214 -3.861435 3.27021 3.6559463 0.23543453 3.5178194 1.877785 -2.7272727 3.490752 2.7969728 -0.29529792 4.5295963 -1.1844931 -1.2102499 3.39253 0.5412719 -0.18578455 1.1561854 -1.3753697 0.44126755 3.9867551 -6.963062 -3.2592125 -1.7594903 -2.9340189 -3.564842 3.540193 -1.8117194 1.0037007 -1.693151 2.2915826 5.261228 3.5167086 -4.7180786 1.8760066 1.3380042 0.021754805 0.5542376 1.327508 -4.9457226 -3.6892455 -2.9514399 -4.0844517 1.9265424 -2.7095919 -2.266675 2.1205366 2.828386 -2.6971717 -2.1543818 2.3782067 3.4287126 1.3699353 -0.060177222 -2.331253 1.0847758 3.5357056 -1.5249163 2.9086971 -2.0523205 -3.2778788 -1.1382729 -5.573973 3.472193 -6.508351 -1.2453276 2.1684868 0.16128585 2.4100971 1.4422109 2.349569 -2.633307 -2.3086643 10.246912 6.673196 -3.588275 2.6809309 4.509787 -0.5318553 -4.8045263 -10.200056 -4.4693356 -2.6929495 4.797078 3.5344133 -4.2088256 -3.8322282 0.86475897 6.1936493 1.6697623 1.672672 1.4783597 8.293948 -0.6898931 -1.7708998 -7.377836 1.9737079 -2.4589295 -0.0052277297 4.6469445	(+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of phenols and a tricyclic diterpenoid.
16723444	1.3797874 3.1169033 -0.84932154 -0.04632862 -2.7004466 -5.8393846 -3.714604 -1.2416809 4.1103907 6.0199337 2.7140455 -1.5388228 -3.2404766 6.9773145 3.6183212 1.2497566 6.8974795 -2.3334358 -8.917695 4.0931535 -3.7322028 -9.53176 -6.7363343 0.7712595 -5.1992655 1.8201632 -0.76408017 6.7598667 0.71315944 -4.9716454 1.2488829 -0.72102267 -0.6272413 4.1029205 8.643216 -1.9292016 -1.2216239 5.341018 -3.2850091 -1.8940815 -4.934855 4.230971 7.1834145 -2.4421525 -0.45929763 -4.103308 0.45608652 -0.5399231 -1.4282148 5.7710505 4.91812 -4.5713916 5.507504 -2.0914693 4.4462676 4.933727 -2.7005537 5.326053 -1.8977847 0.29399678 6.0441265 -3.60688 -2.0519352 8.676649 -2.5880928 -2.3159583 2.294852 3.9509437 1.0500655 -3.505319 -4.0828223 2.2536263 -5.7174354 1.0297052 3.7667732 -2.3129635 -2.5558674 6.1045794 1.3823181 3.3668694 -4.08477 -0.78914833 0.57275486 4.6943007 1.6520275 -4.9046807 3.9724154 -3.549812 7.427829 -2.8006516 1.5026525 -0.46019447 -1.5289807 1.0483171 -2.0810003 2.3704007 -0.019738927 1.6108439 -2.334821 -2.824037 2.4317367 -5.2188673 -5.4375386 0.4491854 7.3640566 3.1799576 -2.050535 -5.3798256 -2.9534707 4.381231 -4.6074195 2.3852289 1.9472328 -0.97216314 7.844818 -4.435205 -0.040808402 0.111412466 4.746936 3.978375 1.547242 2.0676289 -3.1765997 -0.4304389 6.215757 -9.980176 7.9995394 2.362976 -4.6516333 6.3667336 0.9681641 2.114627 -7.568392 4.857044 9.686549 2.7426193 2.245252 1.1559308 5.8020444 6.2015886 -2.0821514 -0.59044933 0.20108399 2.0157776 2.6995258 -3.436072 -4.6500745 4.797544 -5.5020165 -0.07896297 -0.37264496 -0.6678754 -5.328811 2.4571998 1.0208433 0.38671693 5.3321123 3.4376724 5.652157 -3.951083 -5.0677824 0.86322784 -3.6093886 -1.4882 -3.0008476 -0.90771884 9.950191 3.5491776 -7.2251873 -1.6688888 2.1536775 5.4991455 1.1835643 1.0322924 -2.010861 -1.3769766 0.5724584 4.8420424 -1.1274226 1.5288802 -4.3303347 2.7159798 -6.710796 -1.5179799 2.992274 -1.9749649 -4.312801 0.7714477 0.9284487 0.43552098 5.557325 2.616 1.1514117 -1.1742276 3.5583413 0.76184666 4.9678006 -0.35034162 1.6401253 2.6742682 2.818915 -0.47340864 3.337191 6.946829 3.6543093 2.1399703 1.7308096 -1.0610875 1.5418668 3.8176289 0.75237375 -1.0439777 -3.1569996 -5.129081 0.04189478 2.2192445 0.38639355 -0.47828346 -0.058706544 -1.1582193 2.8255875 -4.4794774 -0.2700541 0.58791924 -1.2614578 -5.646396 -3.766238 0.39132684 2.2809174 3.1592789 0.5591471 0.92067826 3.8080027 -1.1779008 -0.36018658 1.8833402 2.4512978 0.27096203 -4.4178424 -6.194742 -2.791528 -1.262651 -3.998869 1.626477 -1.7201174 -1.2578171 0.03244476 0.78084207 -2.8617656 -5.882496 2.587547 1.4379758 -1.4832997 3.5343213 1.8905852 5.32533 2.6645477 -4.0866423 -0.25719154 1.7912534 -6.8139763 1.3772035 -4.027465 -0.6777485 -3.542054 -3.411205 1.4354802 -1.6836905 3.869303 -0.64344 0.6041862 -1.7514639 -2.447895 2.9666173 5.490639 -0.550985 -0.7744862 0.06507652 -1.3854291 -0.9504814 -5.429001 -2.566548 -0.5623807 2.834861 1.0960006 -5.1984954 -7.4193397 -0.8187787 5.9633703 3.190404 0.93366665 -2.736906 9.61392 0.1371575 -1.8629975 -8.566656 1.3877841 -2.7240894 0.23476368 4.105349	Elongatol E is a sesquiterpenoid that is 1,2,3a,4,5,5a,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 5a. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a cyclic ether, a diol, an organic heterotricyclic compound and a sesquiterpenoid.
91857978	-2.0635903 9.764978 5.7807627 0.36359102 1.2713978 -25.142185 2.3400419 -0.97888184 15.641001 4.5448327 -1.8791748 -7.1039715 -12.080434 10.155642 6.1477685 -2.7250433 6.449723 -9.716505 -30.277178 13.721107 -6.5453324 -17.863697 -13.081824 -6.2202888 -12.116835 3.6525247 2.2050831 6.614305 2.3704212 -6.76058 2.215778 -1.1922061 4.412543 10.64826 21.612854 -0.39330244 -5.8618097 11.708777 2.8381045 -0.13676754 -14.919444 3.769613 -2.4118617 1.9644969 -3.5888467 1.0260633 -0.81063986 7.948202 -1.18456 25.397509 8.108898 -3.349309 11.587836 0.17547327 18.086662 0.9401362 -4.9625025 10.897421 -4.13095 -2.1105664 4.848308 -9.430395 0.48317695 6.732958 -6.5756145 -1.121744 4.051073 5.620222 -2.3042545 -10.501346 1.3643975 5.9648156 -9.708822 6.0016317 1.5792539 -7.4808197 -18.778948 14.5426035 -2.4806957 2.27167 -9.036622 -9.181409 -5.7663326 2.772937 5.3297067 -1.4109304 12.039173 3.2024043 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096884 2.4569404 -0.7867825 -6.379716 10.572631 4.461856 -0.024191007 -4.386026 10.695211 -0.5142592 -16.574554 -0.29122803 12.221344 5.652648 0.42368245 3.5835018 2.7334893 3.9864657 -8.208828 7.665516 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117587 3.396108 -15.2781105 -4.6969213 5.9924464 -23.533451 17.787855 9.365388 -15.563067 9.612423 -0.7951472 4.7187843 -12.701147 17.519432 26.729158 5.9754243 7.781163 -3.708968 16.898214 16.110615 -10.062888 0.96265185 5.6210527 4.1253657 26.930304 -7.19063 -10.440324 18.550913 -15.252852 3.303131 12.598663 4.5629306 -11.5688 4.004005 -0.9239751 8.6198 22.01455 11.481809 22.842836 -5.561387 -20.946596 2.0220385 -9.382181 -0.96448976 7.034372 -2.9003055 34.966328 8.239306 -10.924734 -0.29491085 9.707763 13.290309 9.821802 -3.900061 -3.407963 2.4606562 14.348917 13.402823 -2.9803586 -0.24613519 -13.616086 2.6616962 -12.485177 -0.47631443 1.7753136 -5.0790567 5.5634923 -11.128673 3.0854442 -2.3031793 8.16476 6.598734 2.4498444 8.263756 0.9709385 10.112075 1.5765295 1.5789738 2.1994357 2.138904 1.746321 -1.2668688 6.7114873 15.190017 6.910498 -1.4055617 -4.0766892 0.34784517 -0.34836143 10.170878 3.3217762 -2.3562272 -10.27143 -4.705947 -6.9560127 9.837888 -2.529979 1.1038871 6.364279 -9.171963 -3.1189175 -3.2493124 0.24292333 11.618442 -4.1640487 -12.765196 -11.9555435 2.1107736 6.83987 3.8187392 1.36344 2.7606928 4.4620795 3.4438949 -3.9811432 0.8201008 14.689736 -0.3664474 -16.004536 -7.360558 -5.672842 -3.7692313 -2.1091955 -1.1593834 11.16553 3.496818 1.2921618 -8.9001465 -2.4786477 -2.651866 3.6854286 4.1995697 -8.40679 7.1734686 9.670541 11.466148 -0.5014715 -18.401396 -9.218423 4.7924 -9.835398 -7.0151844 3.6926045 -0.10233523 2.2739282 -5.3609967 9.6117735 4.870428 10.34072 -1.1075388 0.85023546 1.7847214 0.4795326 0.26128358 18.720428 18.864527 -0.7134428 -8.496692 8.579223 7.490247 2.326954 -4.950394 1.5994399 -0.8483986 11.908119 -10.640168 -7.5221286 -6.2121944 14.596338 5.0028586 3.7617488 -6.5184393 21.487717 -1.0365298 5.612374 -16.556736 -2.1216748 -4.9427714 9.609448 4.8768277	Beta-D-Galp-(1->4)-alpha-D-Glcp-(1->6)-D-Glcp is a trisaccharide consisting of beta-D-galactopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It derives from an isomaltose and an alpha-lactose.
65863	-3.2862747 8.702713 -4.5986733 -5.0157557 4.4477215 -7.7009373 -15.284496 2.9245563 -4.542607 -0.711124 7.656472 -7.768848 0.23337719 10.30992 2.9076536 0.6833659 0.6645082 3.0164437 -14.673088 6.138786 -8.750011 -2.3544912 -0.91590786 -8.578705 -0.8496579 1.6063193 -4.2842813 10.8348465 -1.8371446 -5.720415 -1.6212865 -3.4959903 7.85135 4.7773714 -0.82363963 6.8716607 5.815973 0.89490646 -1.3603352 -2.2761626 -5.051547 -1.6626126 4.620747 -5.4992166 -4.7266192 -4.6731963 11.31858 -9.351725 -1.3087208 1.5480475 7.0641646 1.3025486 10.106788 3.3292685 -0.5547718 1.4779522 -4.489814 -6.636874 -7.2205515 -2.013151 -3.1972294 -2.1163251 2.6204784 7.052858 -2.5110815 2.403737 -0.43486524 1.5887938 -1.4556928 4.3385277 1.0618494 8.394486 -1.0039905 -1.5248166 -5.398827 0.94943464 -4.145022 8.125921 10.501176 10.425688 3.3706803 -2.904028 3.740136 -1.7769394 -3.8647752 -0.5771595 3.867192 2.424972 14.2522335 -1.8416108 -4.5455074 -10.139208 1.5683913 2.6917815 -0.3792879 4.627351 -4.5543785 3.0476427 -7.693499 1.1956178 0.29092577 -4.046867 -9.039374 -5.8921127 3.3427966 0.17283547 1.2425226 -3.1116676 0.40125903 5.209266 -2.617069 -11.177897 -7.8253303 -5.0977144 6.4659266 -4.4743342 5.7068195 4.1530204 -0.46810535 7.0602098 5.055149 -7.626478 -8.1068325 0.89710915 8.126631 -7.8547697 9.122318 6.2341523 2.9905653 2.9600918 6.836396 -1.1197845 -11.440405 7.0436544 11.625638 4.1654077 -2.5781941 -4.1852355 3.8587792 4.659527 -0.68500125 2.134764 1.235192 0.9193803 9.82042 -14.343067 -2.8317502 6.425855 -12.050261 1.7538769 11.727936 -4.5854254 -11.633021 1.2401869 0.66190404 0.004190188 8.368936 1.5182527 -0.6535908 -10.062624 1.0076363 -2.0441055 -10.685995 -6.564991 2.3493674 -7.6283402 17.532227 4.75375 -2.3027165 -1.9946953 -3.056231 -3.5168662 11.342901 -3.7033362 4.664845 -8.129103 4.6855187 -5.353994 -6.9082055 -0.94677424 8.543263 0.75926983 -4.8690367 -5.542119 10.144285 1.1566821 -8.137091 4.862443 -4.068356 -2.0653563 16.017595 -1.0576086 -1.0146401 -3.7039595 -5.5676546 -4.9592953 1.1737484 -5.1857076 -3.4656668 -4.1288633 5.680908 -13.186377 4.557396 1.6575243 2.3432817 3.8083498 -1.2346579 -3.6080484 9.04241 0.8836802 -2.96772 9.258588 5.893592 4.9264317 4.3240223 2.8609753 -4.1386576 3.3342104 -3.6276665 -2.2345667 7.451261 -16.17619 -7.9731092 -5.048828 -8.285561 1.4786501 6.6673284 -9.715902 3.3745577 -5.768609 4.8612757 10.797737 4.8068995 -1.0751818 -2.1867454 0.5779515 0.8115878 2.6259654 -0.527406 4.6042385 1.3150735 -9.769922 -4.109215 2.7683215 -0.50245965 -1.5444554 7.8897114 1.0071584 -7.70798 0.7163873 3.7994652 6.954322 7.3116455 -4.5546174 -7.080882 -2.1111038 4.9839745 -2.9290783 0.12801993 -7.8433685 0.05227718 0.34503037 -5.4592104 6.6939406 -6.113064 -3.1162736 -3.7037396 1.2224317 0.5746801 6.635722 2.221613 -4.1432257 2.4751384 9.480435 17.695446 -7.147746 4.440442 5.7384777 -6.1316195 0.51657027 -8.0596285 -9.846698 -6.3639617 8.195121 3.3105688 0.0918458 5.3456907 -3.747239 1.9552495 -2.964788 2.725902 6.778005 5.1045866 -8.530328 6.391304 -1.9500656 1.0479871 5.984743 -0.49459782 1.7154057	1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole is a member of the class of imidazoles that carries a 2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a dichlorobenzene, an ether, a member of imidazoles and a member of 1-benzothiophenes.
91846676	-2.06359 9.764977 5.7807636 0.36359096 1.2713976 -25.142185 2.3400419 -0.97888196 15.641001 4.5448327 -1.8791751 -7.1039715 -12.080434 10.155642 6.147769 -2.7250433 6.449723 -9.716505 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.2050831 6.6143055 2.3704214 -6.76058 2.215778 -1.1922061 4.412543 10.648258 21.612856 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676755 -14.919444 3.769613 -2.4118617 1.9644978 -3.5888467 1.0260633 -0.81063986 7.9482026 -1.18456 25.397507 8.108898 -3.349309 11.587837 0.17547323 18.08666 0.9401362 -4.9625025 10.897422 -4.13095 -2.1105661 4.8483095 -9.430394 0.4831769 6.7329593 -6.5756145 -1.121744 4.051073 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708821 6.0016317 1.5792539 -7.4808197 -18.778946 14.542602 -2.480696 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109304 12.039173 3.2024045 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096908 2.4569402 -0.78678215 -6.3797154 10.57263 4.461856 -0.024191007 -4.386026 10.69521 -0.5142591 -16.574554 -0.29122794 12.221344 5.652648 0.42368233 3.583502 2.7334886 3.9864655 -8.208828 7.665515 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117586 3.396108 -15.278109 -4.696921 5.992447 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.7951472 4.718785 -12.701147 17.519432 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.96265185 5.6210523 4.1253657 26.930302 -7.1906304 -10.440323 18.550915 -15.252852 3.3031316 12.598665 4.5629306 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.481809 22.842836 -5.5613875 -20.946596 2.0220387 -9.382184 -0.96448976 7.034372 -2.9003055 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.4606557 14.348917 13.402825 -2.9803586 -0.24613522 -13.616086 2.661696 -12.485177 -0.47631443 1.7753136 -5.0790567 5.563492 -11.128672 3.0854442 -2.3031795 8.16476 6.598734 2.4498444 8.263756 0.97093815 10.112075 1.5765295 1.5789735 2.1994355 2.138904 1.7463208 -1.2668688 6.7114873 15.190017 6.9104986 -1.4055619 -4.0766892 0.34784514 -0.34836125 10.170877 3.3217762 -2.3562279 -10.271431 -4.705947 -6.9560122 9.837888 -2.529979 1.1038871 6.3642783 -9.171962 -3.1189175 -3.2493124 0.24292322 11.618442 -4.1640487 -12.765195 -11.9555435 2.1107733 6.83987 3.8187387 1.3634396 2.7606924 4.4620786 3.4438949 -3.9811432 0.82010084 14.689736 -0.3664475 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091952 -1.1593832 11.165529 3.4968185 1.2921618 -8.900146 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835399 -7.0151844 3.6926045 -0.102335155 2.2739282 -5.360998 9.611773 4.8704286 10.340719 -1.1075387 0.85023534 1.7847214 0.47953257 0.2612836 18.720427 18.864527 -0.71344286 -8.496693 8.579224 7.490247 2.326954 -4.950394 1.5994399 -0.8483986 11.908119 -10.640167 -7.5221286 -6.2121944 14.596338 5.00286 3.7617486 -6.518439 21.487717 -1.0365297 5.612374 -16.556736 -2.1216745 -4.942772 9.6094475 4.876828	Beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->6)]-D-Glcp is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been converted into the corresponding beta-D-glucopyranosyl derivative. It derives from a laminarabiose and a gentiobiose.
71627228	0.43848604 13.636946 -10.887351 -4.6944947 -10.867395 -0.9119841 -6.8164344 6.2603154 -0.41854092 -0.3358318 3.494783 -12.083141 12.137831 28.076235 1.5091331 -8.150219 15.424829 2.4421654 -19.594677 5.5901947 -3.7618957 -6.6829495 -0.6115056 -15.036258 -7.389017 -3.5897584 3.3685627 14.244495 -10.4279995 -7.2654924 -6.4852147 -1.058268 6.4714613 12.442815 9.178094 14.601684 1.4635307 8.900612 -1.9259804 3.8914788 4.943933 -4.875114 -0.24001935 -15.56204 -7.4133835 -1.8897349 3.9003108 -1.315545 1.8673524 1.4567189 11.604156 -2.6937814 6.641153 17.179268 -0.40262884 -1.6670327 -1.6547741 -9.373633 -2.7876592 0.17371169 -1.3243061 -1.3507069 -5.7509656 11.44583 -3.8637102 4.4949107 0.037328653 11.524149 4.8195357 -6.365008 12.558271 7.7038846 -13.8858 -10.029971 -3.9436922 -5.1066704 -14.761268 15.314285 20.887482 20.128868 2.2915628 -11.311618 7.182643 13.372741 -0.513932 0.014052354 -0.91696525 0.19615927 9.998879 -10.534698 -11.512596 5.1527476 8.23275 1.5171285 -6.346647 7.925187 3.1789975 0.023322716 -6.174823 3.0031145 3.716962 -17.02829 -17.47186 -7.9957757 1.2067305 2.0809965 6.523176 -6.5929446 3.1306913 1.4703268 -2.8138776 -2.8677866 -17.14946 -9.010732 1.2029463 -3.7792892 3.374402 -3.595172 4.4956236 15.445679 10.726297 -3.5723984 -11.996118 -8.685284 11.225584 -17.496021 15.5712595 -1.4025059 0.7412444 8.6544075 13.1452265 -12.000246 -17.277887 -2.100291 21.86488 1.1319823 2.885122 -0.97983456 20.280693 18.189863 -6.807101 -6.8716474 -4.3095536 12.607075 14.081036 -11.019366 -5.1953506 8.227092 -11.831923 1.6450799 2.2960827 -2.1842008 -39.473076 4.823676 1.0270852 -8.333563 9.842336 11.576286 8.591682 -14.542257 -6.4965334 11.346994 -8.211135 -6.5154476 9.911112 -4.5612493 7.763622 12.584114 0.047584146 -0.6335912 -6.599727 4.408136 7.1981263 -5.899881 1.9517537 -3.3997903 13.167963 5.0951557 4.27725 7.573778 8.97303 -6.1672945 -6.9978175 -8.483651 10.830176 -13.565349 -22.06096 9.692845 7.1563888 1.0114889 20.027525 13.767182 0.53269494 -6.377698 -6.922347 3.2630727 9.318531 -7.368412 3.8595598 -1.5393193 -5.3466587 -9.895999 6.20308 5.790406 -6.5948 0.7684618 2.6901925 -13.261345 12.681694 1.554905 3.7396102 19.104628 10.431092 -1.5759426 15.913736 -5.513851 3.2151847 0.9644437 5.5467925 -0.66089314 0.011780009 -6.040424 -11.982105 3.5522969 -22.776712 -2.0877604 9.789177 -10.02277 1.3455484 -10.234573 1.9427958 10.314643 6.9671626 -14.170256 3.043386 -4.420113 7.6193852 -2.2892976 4.2200203 -2.4584455 5.8520837 -9.773642 -5.664152 -6.4982777 -1.596165 -5.167898 6.091467 3.421079 -1.8191411 5.303406 11.278207 6.6539564 -1.0512248 2.1746054 -2.1056538 -0.59108645 15.871873 -9.588628 -1.5035641 -14.429587 2.3108168 -12.142578 -13.836431 -0.14316064 -17.729279 9.549701 7.1400914 -0.5338267 1.4681119 2.6643422 -2.9790137 1.7210661 8.860428 14.542829 -1.9599649 -4.983019 6.0845637 15.479838 1.7840858 -12.198678 -23.005356 -3.8535917 -11.658113 5.366578 7.070515 -6.3360767 -2.2421088 1.2371888 13.766589 -3.7664602 2.335584 2.225509 14.387733 -3.3394578 2.5254352 -4.465489 6.1717334 2.742783 1.075564 7.095182	5-oxo-delta-bilirubin is a biladiene that is the 5-oxo derivative of delta-bilirubin (more correctly known as 10-oxo-delta-bilirubin; see comment). It is a member of biladienes and a dicarboxylic acid. It is a conjugate acid of a 5-oxo-delta-bilirubin(2-).
11753405	-5.4295573 8.642473 -4.8789473 -3.480167 1.0969228 -15.476067 -8.976225 2.940421 -2.624291 3.450718 12.084087 -15.407504 1.590131 21.03795 10.900579 0.880708 7.590344 0.66450155 -21.601227 9.949325 -5.378291 -10.534009 0.22683004 -10.464322 0.89648384 0.6503073 -0.009061426 16.16865 -2.973444 -4.3697004 2.4179306 -4.1259413 8.073671 9.142091 0.9252105 4.4672675 2.065542 4.9736376 -1.425982 -5.4776545 -5.1093774 7.2136493 0.8786946 -11.674123 3.059132 -11.534322 13.575002 -8.821892 2.8450546 12.327572 11.703275 -2.028566 7.280919 4.997617 -0.08112565 3.8884397 -13.538787 -7.5262218 -6.672387 -2.0054357 -6.1172323 -1.671217 -6.730304 5.4136505 -0.3556198 -4.7131457 4.7121525 4.5470576 -1.6805124 6.5431256 4.139024 0.650219 0.023995072 4.0617275 -1.5785911 -8.328117 -15.299304 19.179598 14.858484 12.518685 2.744718 -8.082227 0.6910025 -2.249625 0.76167786 -4.0407133 -0.44565198 -7.621291 18.857681 -7.822953 -1.7723523 -10.271473 -1.0218155 0.90380555 1.6271472 2.9037287 4.064792 2.0941436 -8.262074 -1.9991331 -0.19841647 -14.039824 -15.998403 -2.7319474 12.391632 5.135324 -1.7605164 -10.795083 3.4180038 0.75029767 -7.9606423 -5.393655 -5.0921617 -3.179505 15.309048 -8.072672 5.058953 -2.7905376 4.219844 10.28723 6.4630146 0.12306117 -9.389372 -4.4031405 15.679017 -15.0546 10.368598 10.4537325 -7.479407 5.5032535 6.489561 2.367487 -14.696492 -0.0076842606 19.001284 11.100056 -1.2087419 -4.503177 4.89351 13.555412 -5.499615 -2.7620063 -2.9431436 7.787147 19.607018 -11.823908 -2.4586906 1.039365 -14.245178 3.1792064 16.649702 -6.168643 -27.260775 5.7439556 -5.3322043 3.418071 13.804155 -0.313865 -0.903001 -15.306481 -7.8391137 1.1909341 -3.0117903 -5.2449656 14.332776 -6.243425 22.318819 10.418701 -8.53793 -11.787393 -1.6786512 3.247951 13.107617 -4.2697015 3.5428882 -5.4511185 6.3600216 2.7515109 -7.1415205 8.345995 7.489713 -0.94048905 -17.29224 -8.08742 6.314993 -4.61343 -10.038173 2.827942 0.2304366 1.9482996 5.813973 -3.2858157 1.6697483 1.2650914 -11.7809725 -1.4767406 8.758451 -5.0103054 -2.2457237 -0.08260114 5.1161447 -17.606615 3.9918175 7.514645 3.2422547 -0.80680287 -3.4974618 -4.44824 10.215307 5.5105934 -1.4711083 10.588667 1.5428953 -4.903588 5.9890046 4.9766164 -1.1556749 7.8909926 -1.1973686 -7.219516 6.799842 -19.159885 -10.642065 -2.005462 -12.408759 -5.902734 9.606011 -5.8358674 1.5584491 -7.168566 10.957361 17.327433 6.7983003 -4.1789246 -7.379615 0.3135123 -5.559318 1.849842 -0.20547181 -7.5681925 -0.98730004 -12.130444 -9.8287525 -0.06275855 2.2659092 -5.1315513 4.1815033 -1.0646966 -4.819847 -1.059577 3.7919962 14.631876 4.5834107 4.2518363 -7.3334618 0.12902722 5.9298344 -11.900643 -0.75282335 -7.935212 -2.9176247 -10.653542 -9.634258 4.950604 -15.974095 -0.00071579963 -1.8132129 1.8932574 0.8098828 9.011338 5.475796 -8.06294 0.16101997 17.151884 19.106144 -5.387061 8.449895 10.244275 5.0405135 -1.0451406 -21.226587 -14.461277 -11.524911 14.710551 11.6661215 -11.335032 4.954623 -1.7484121 15.610154 2.4477406 -1.1716349 0.15394323 17.04178 -2.8934608 4.5885596 -11.335074 6.355289 -6.437853 3.969905 11.981871	Isochamaejasmenin B is a biflavonoid that consists of two units of 5,7-dihydroxy-4'-methoxyflavanone attached at the C-3 position (the meso-isomer). Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has a role as an antifungal agent, an antimitotic and a plant metabolite. It is a biflavonoid, a hydroxyflavanone, a ring assembly and a member of 4'-methoxyflavanones.
10783457	-1.8619365 6.6257277 4.1607985 -0.17200649 0.3072478 -16.9613 1.3838985 -0.9587352 10.265431 3.2160244 -1.5298972 -5.2060213 -8.938187 7.279412 4.303343 -2.046722 4.536753 -6.730452 -20.44531 9.359553 -4.310849 -11.893546 -8.839871 -3.956676 -8.005116 2.254352 1.4025432 4.150985 1.8300245 -4.4102902 1.6096566 -1.0207949 3.0688496 7.464824 14.9651375 -0.20540981 -4.0540557 7.511908 2.0079103 -0.175991 -10.220951 2.2718353 -1.5881753 1.431474 -2.4476259 1.2140735 -0.5097893 5.9930034 -0.70145965 17.634624 5.3451295 -2.391982 7.545639 -0.074615575 11.781975 0.5827099 -3.2090244 7.4340534 -2.4759672 -1.5753939 2.814829 -6.4024005 0.6087975 3.9607713 -4.4622903 -0.8398999 2.3873818 3.7061393 -1.865541 -7.355937 0.7585126 4.503911 -6.5083513 3.594587 0.8721587 -5.4495797 -12.537196 9.982393 -1.9055805 1.2743831 -5.785435 -6.2440147 -4.3004994 2.0140831 3.820345 -0.97143555 8.408208 1.8120627 5.3888845 -3.2554464 -0.29378474 -1.1415484 -0.49015355 1.2980261 -0.24174973 -4.2765594 6.743124 3.9432921 -0.13975155 -3.0092769 7.304933 -0.3774385 -11.239567 -0.20464355 8.008068 4.10525 -0.088651165 2.9590573 1.8351729 2.4161515 -5.712571 5.0585184 5.060071 -2.7320414 12.358153 -8.29111 -3.8291597 3.761562 8.43856 6.4642653 8.319114 2.3963282 -10.538021 -2.7902832 3.7256072 -15.471335 11.836499 6.3519297 -10.887108 6.382564 -0.71939874 3.2092192 -8.865875 11.686415 18.192307 3.9438708 5.406157 -2.781993 11.878258 11.026808 -7.5166903 0.6566113 4.0457926 2.783491 18.34054 -5.004937 -7.497043 12.666913 -10.6559105 2.6999617 8.410317 3.0563402 -8.1115675 2.906859 -0.52597415 5.592955 14.8466625 7.800834 15.376414 -3.9182453 -14.06686 1.3883779 -6.0774035 -0.93116146 4.6659393 -2.00234 23.788229 5.412147 -7.0411763 -0.14603668 6.2170033 9.111576 6.705703 -2.7375593 -2.4849913 1.7006384 9.649293 9.175591 -1.9841021 -0.38996696 -9.262002 1.4523017 -8.28955 -0.06524578 1.0800539 -3.764342 4.045346 -7.497897 2.0563142 -1.184315 5.507556 4.6842637 1.3848293 5.680669 0.01438199 7.0642805 1.3049376 1.0300105 1.4329506 1.4610875 1.5974995 -0.5005601 4.849938 10.577137 4.36758 -0.9620817 -2.9572406 0.5588475 0.016509738 7.0920525 2.2926066 -1.1887981 -7.066721 -3.291377 -4.434589 6.1993356 -1.741936 1.2395333 4.1683645 -5.9942403 -2.2011225 -2.2618246 0.3590635 7.88269 -2.5726714 -8.581153 -8.012828 1.6243412 4.49985 2.6668465 0.72055477 1.7254299 2.8823528 2.645787 -2.5734673 0.4539534 9.701595 -0.12034759 -10.887363 -4.982137 -3.927518 -2.79325 -1.7352145 -0.9453843 7.4737873 2.8763309 0.72958726 -5.5217767 -1.7438712 -1.56428 2.9427946 2.84634 -5.9699764 4.727578 6.8786287 7.5896297 -0.091246046 -12.215892 -6.042897 2.9685059 -6.6504354 -4.7950535 2.8057299 0.23601064 1.3615206 -3.5137243 7.022341 3.1833 7.4657598 -0.9098135 0.63069344 0.86101043 0.118114024 0.68770236 12.655226 13.065828 -0.5036948 -5.4931073 5.5431776 4.8640065 1.2882638 -2.96509 1.3249664 -0.8436138 8.196577 -7.094794 -5.395476 -3.9744766 10.368702 3.7091389 2.742049 -4.158952 14.351568 -0.98687404 3.599179 -11.191531 -1.0897453 -3.277731 7.066002 3.385039	Beta,beta-trehalose is a trehalose in which both glucose residues have beta-configuration at the anomeric carbon. It is a trehalose and a beta-D-glucoside.
4418048	1.242022 1.3851497 1.0412588 -2.7511415 -1.8914256 -3.1288366 -0.58316493 2.1898603 -0.9946132 1.4718671 1.388305 -1.5232354 -0.06945137 -1.6619377 -1.8030869 -3.340251 0.16164479 0.0011692643 -1.835295 0.68254495 -3.2368312 -2.8091326 -2.0887923 -3.4936807 -0.53313917 2.2109115 1.8058393 2.2146115 -1.0661623 -3.5108552 -2.554391 -3.8911462 0.7575165 2.9384792 1.4535248 1.0872576 -0.015325591 3.7939737 0.05270278 4.9990487 -2.0151963 -1.4863895 1.1238837 -0.29178968 -3.2323723 1.3494658 -0.35921624 0.22356167 -1.6747215 0.74110615 3.2397838 0.39751074 2.4529107 3.4352212 2.0212457 -0.0042782426 1.6023102 -1.7110966 -0.8388562 -0.14006701 0.83707285 -1.8034786 -0.06449742 1.4247987 -0.27080122 0.2811626 1.4591261 -0.5307309 2.202525 -1.1144177 1.7234802 2.0470986 -2.677213 -1.0028163 -2.8034372 -1.3078551 -1.4647522 -0.45060864 -0.3039994 0.8171425 -1.2371278 -3.7546668 -1.1810702 0.5136599 0.95907277 -0.3443338 -0.977599 3.3401444 -0.11447877 -0.0082556605 -0.8637944 2.6058848 -0.11530166 1.17065 -1.3910438 0.66476375 1.2044564 -0.42680988 -0.27724555 -0.13384584 1.4997972 -0.5663966 -1.8737272 -1.9248388 -3.4013236 0.4248623 -0.3603279 -1.849989 0.986751 1.6974354 -1.3098141 0.33359933 -2.7482915 0.1960136 0.6627022 0.12237857 1.8201349 -0.45605472 1.0060394 1.8176763 3.590587 -1.1194247 -1.6826673 -1.2517034 -0.24260342 -2.5217288 2.032811 2.76895 0.5085405 0.79924804 2.805392 -1.6442547 -1.8262323 0.6107023 1.710972 0.6886234 1.1173543 -0.5032182 5.887545 0.15026248 -0.66969806 0.063415095 -0.0460798 3.3882675 3.3954034 -4.1511974 -0.3668155 2.3431594 -0.69101673 1.0166403 0.39685887 0.42814997 -3.590423 -1.0074952 -0.19462162 0.2544654 3.2639377 1.9724854 3.2953699 -0.24370715 -5.433745 1.5219804 -0.75135744 -2.7629302 1.2669977 -3.4838045 1.8815387 2.0440624 -2.6616511 2.1926024 0.5543803 1.3135422 0.5928594 0.8549663 0.22669888 -0.7795538 3.0881948 2.2174966 -0.4664415 -3.515454 2.9917488 -0.1227154 -2.0155745 1.513884 1.585108 -0.011636652 -2.2281685 1.6187729 0.50278234 2.9965975 3.2141547 4.2384825 -0.24370286 0.042865142 -3.2467957 0.5680621 1.623278 2.2875 0.40069026 -1.3914514 -3.8686576 -0.39418888 1.588145 3.5046844 -0.8112425 -1.5779953 1.2905967 1.3787705 1.287336 1.8166959 -1.092304 -0.16931778 0.12489228 -1.87538 2.474739 -1.6421573 -3.507947 -2.5253801 1.9283557 0.82553154 0.029123783 1.3734326 -2.6138551 2.455965 -4.5881577 -0.38788727 0.79411477 1.2451472 -2.8697846 0.21094172 -0.30197296 0.6178725 -2.6418674 -1.719763 1.5118768 0.51901346 3.792079 -1.2177579 -0.31356677 0.5715507 1.8593987 0.042642683 -0.9579248 -1.0487672 1.8168039 -1.7363507 0.59089375 1.6431926 -1.3850988 0.39445078 3.6187778 0.5472454 -1.4113868 0.82359594 -0.23920052 0.007612616 3.22848 -1.582046 -0.72051615 -2.5100706 1.9849981 -2.8297682 0.9170021 -0.67889583 0.11924572 1.4186964 -0.32977462 -1.1496367 2.4092283 -1.9021678 -1.9843125 1.1291283 4.6968164 3.5257025 1.1991142 1.450485 1.1785619 -0.89707315 -1.863234 -1.096209 -2.269208 0.32317573 -0.6508502 -2.2974114 2.6311638 -0.09670773 0.79684824 -0.8593847 1.7747334 -0.08613926 5.9113913 1.2043649 2.0915504 -0.8864565 -0.22593296 -2.6779263 0.2230144 0.258124 3.6225004 1.7427409	Glutarate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both the carboxy groups of glutaric acid. It has a role as a human metabolite. It is a dicarboxylic acid dianion and a glutarate. It is a conjugate base of a glutarate(1-).
44263866	-9.681844 15.108306 7.983797 -7.4509377 -1.9923306 -40.027657 2.7099204 -0.7088047 17.86478 8.874042 4.9868655 -10.935083 -17.936926 8.304942 7.893352 -4.920707 8.679256 -18.351896 -46.69525 22.129593 -15.171306 -31.892286 -21.512379 -11.940325 -15.737596 3.9274788 8.222593 13.858005 2.3368156 -16.46475 7.4166164 -8.49331 2.6574264 18.315014 31.861305 5.1719437 -10.846428 21.767416 3.4684591 3.0255728 -17.889524 7.604032 -4.755559 -0.77285093 -8.436976 -1.8036797 -2.1978734 16.32173 -2.7912722 42.413345 17.34453 -4.569595 20.366283 5.399746 31.217354 -0.7957611 -3.182931 21.636047 -7.9760942 -6.716535 8.242691 -15.804376 9.044704 13.179127 -15.065716 3.3863344 13.882777 6.154123 -0.5739036 -11.122307 1.228442 11.345209 -25.51651 6.7137547 -5.44088 -11.785827 -35.655224 19.523928 0.6444314 7.954696 -25.237871 -14.261018 -10.929033 9.255829 14.53564 -9.784021 17.055502 7.3675275 21.986917 -4.529246 -4.565656 -0.8143185 -1.0575724 10.98357 -4.0455327 -3.8115084 15.060462 6.2527957 -0.9690967 -5.8467083 21.543018 -1.8380766 -26.424706 -5.223935 13.638441 2.9305756 -8.819326 3.9251564 2.0346248 12.939628 -16.893372 6.3995357 0.3557744 -3.372639 27.749025 -19.252735 -8.700228 14.815884 18.797537 17.75307 16.760977 9.203034 -21.587238 -6.175064 15.431354 -37.18387 36.076748 21.538494 -23.385727 16.598042 3.6947906 12.171551 -29.444363 35.815285 40.162342 5.2041006 4.692646 -7.2177515 39.75949 24.757772 -16.431269 -3.2838707 5.837933 13.107717 44.684532 -23.44802 -12.831216 33.750397 -25.60848 2.7594311 13.7007265 8.169236 -23.24092 11.579766 2.7921834 7.871663 35.129467 21.183237 41.64082 -10.293811 -38.51618 0.47596174 -18.582468 -5.2061844 12.102584 -5.0728507 52.95818 15.737419 -23.95441 3.9797835 14.8486805 25.095707 16.164278 -3.420864 -8.452652 -1.7675167 33.61444 32.66292 -11.423104 -13.350688 -18.208092 2.4954834 -20.485037 5.3179574 3.7748377 -4.824118 2.7031708 -11.524436 10.417558 2.5252457 15.629106 12.817298 6.0446973 8.976684 3.1197407 11.740148 6.3669176 3.898234 5.6071205 3.9332974 -0.6156355 -2.6129613 11.619851 27.324684 10.195241 -2.378195 -2.686952 2.1610837 0.31973335 13.403879 5.6194706 -7.182547 -12.416995 -6.6823263 -9.582339 19.102608 -6.99385 0.10268586 11.926103 -8.923246 -3.7057295 4.024228 -3.965228 19.739836 -12.563242 -14.493721 -18.82448 10.893524 2.0890255 15.610058 -0.98828614 5.411167 -0.31762657 0.19148684 -0.22868115 1.3073852 17.884659 -0.8048646 -29.689098 -12.203147 -2.2399366 0.1870458 1.539849 -9.552087 18.933195 4.3141003 1.1458471 -13.349886 -7.777633 -1.4839915 10.407643 8.22527 -8.859762 12.641908 9.765829 10.141629 3.5406191 -26.223118 -9.571626 8.4523945 -9.331865 -14.295913 3.8098512 -4.581209 4.677887 -5.3554187 12.820571 13.101127 23.776451 -9.646471 2.1847773 -1.3702143 1.4703792 3.3247867 31.058449 27.060614 -5.9220095 -13.599569 14.115524 13.05583 -4.0218024 -1.2587233 6.9312735 4.2203355 23.36568 -16.3067 -10.927819 -3.9619994 25.330849 6.510915 16.42626 -13.289931 35.693474 -10.350472 6.251001 -34.527874 -8.914942 -5.68037 18.4673 8.724578	D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc-(1->3)-D-GalNAc-ol is a branched amino pentasaccharide compound consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It has a role as a carbohydrate allergen.
91859030	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076033 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.0562177 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.1068673 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.627506 11.929899 0.5018766 17.737722 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477346 -2.034885 2.149269 -8.80338 -8.832501 -6.0497727 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675826 2.2456665 -0.8849634 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127233 12.198043 5.784292 0.05041632 3.8765006 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763753 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465326 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275757 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.4190532 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.6887306 -0.17064294 10.499933 2.9981654 -2.3677132 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558532 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.3952419 -8.576842 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264683 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Alpha-D-Glcp-(1->2)-[alpha-D-Glcp-(1->3)]-beta-D-Galp is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding alpha-D-glucopyranosyl derivative. It derives from an alpha-D-Glcp-(1->2)-beta-D-Galp and an alpha-D-Glcp-(1->3)-beta-D-Galp.
52926298	4.225067 10.577852 1.4955562 -7.258987 2.4790933 -9.976376 -2.2774034 8.619193 -3.5466108 3.9194746 8.164142 -10.115568 0.9674221 -3.3908677 -2.6057618 -4.52592 -1.0763571 5.4878325 -15.199266 2.9849198 -8.796128 -6.8183503 -2.2220051 -13.9205475 -5.8078375 7.1546965 0.10405137 8.821122 -7.8563867 -8.405109 0.88865566 -4.8474226 -1.2413352 8.354219 9.3088875 7.218957 -4.669351 16.256355 -2.058985 7.0537095 -4.871476 -5.5583024 -3.0951934 -5.579211 -13.229071 0.6525226 -1.701133 4.377589 -1.6716038 7.5421963 10.67178 4.3385534 5.680258 6.9941335 8.14313 -7.4398246 2.0180824 -1.0737443 -1.9671564 -5.8373156 -1.8763958 -13.570133 5.6612186 16.69754 3.0819263 1.7953445 2.2299392 -1.9807472 5.693385 0.9993367 0.6241102 1.381319 -8.891454 6.9022937 -3.4359815 1.1100988 -4.9106183 7.8174973 1.8329955 5.2341003 -8.687435 -3.598521 0.34671795 7.4175367 2.459995 -2.160694 6.178158 7.1250343 15.220488 -6.796173 1.0781733 5.283294 5.752837 -0.18592256 -0.9811368 0.89079607 5.426872 -2.7394714 6.4674597 7.4189677 8.882508 6.312957 -6.907178 -2.6615546 -10.022687 2.3520126 1.7425348 0.9570698 2.674585 10.640237 -5.375635 2.2766562 -10.589511 -0.99407643 3.6475277 -0.19136682 -2.5494723 4.0236845 7.9798164 9.480478 12.321461 4.0287185 -13.196766 -1.430842 5.3416286 -16.125584 11.849969 14.342791 0.8183586 8.1658745 13.6367445 -4.871188 -6.9993634 7.51462 12.53749 -2.3618174 4.6515417 4.2189817 18.657028 0.93864703 -6.8114214 0.04635536 -1.1063662 6.678188 17.317986 -19.141249 -5.365045 15.915068 -10.979141 3.2890208 6.7682858 0.8091166 -10.916527 3.002191 -5.7124033 6.6152887 11.155061 15.4863405 18.02546 -2.6142857 -13.325456 1.7601012 -9.309311 -8.539024 8.873533 -2.3028948 13.652313 9.918564 -7.811412 7.3445816 6.2315235 11.536365 1.2068594 -0.66942245 -3.8530364 -1.8845882 20.727169 7.6714177 -12.012742 -15.049018 1.6587603 0.18168104 -8.198766 1.4254206 10.158847 6.420852 -0.8521334 0.17233995 6.8409367 8.51645 4.6897173 15.957241 -0.6061778 -2.6129298 -1.3591878 2.4068727 2.5742376 7.1670027 2.835474 0.16021687 -11.524943 -2.3921852 5.2800465 6.334004 3.449768 -6.2479033 1.6010307 0.36306807 1.9148035 4.226972 -2.6440568 -1.3389236 4.1882067 -8.026472 -0.35896137 1.1545706 -8.305746 -0.29998124 14.470659 -3.472067 -5.479158 5.644163 -6.6518908 7.3817973 -22.283445 0.33147514 -7.8823795 2.2749505 -7.7108736 8.142401 1.3216 6.3104625 -7.5334578 -6.702846 1.1998632 0.46556786 14.777964 -0.40931085 -6.3271384 -1.16739 0.7009505 -2.124951 4.134974 -4.1767807 6.702063 1.1427574 0.5635864 -3.7101748 -3.1145074 7.8069468 7.8178 0.60821897 -1.0828433 1.6619649 0.44029614 -1.7196374 6.7822156 -12.626506 -6.1453094 -2.5280597 2.0999486 -7.781573 0.28190705 -5.8832803 8.598395 -1.6699657 2.686898 -6.2512407 9.0225315 -6.182635 -5.244705 -1.7049811 3.3932445 0.29285163 6.5495596 14.25784 -5.556634 -9.436594 7.1968884 -3.0080416 -4.1424155 -3.6993737 -4.4685235 -1.9739187 12.134648 0.57367516 3.1770754 -1.5966758 8.060747 3.6556714 12.0963 -0.64789265 9.729496 -3.238571 4.297888 -9.897008 2.5681005 0.30268824 6.682626 7.9148784	1-heptadecanoyl-sn-glycero-3-phosphoserine is a 1-acyl-sn-glycerophosphoserine in which the acyl group is specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-sn-glycero-3-phosphoserine(1-).
56599865	6.128612 5.4315395 -1.4344541 -3.0568728 -6.1122727 -4.77903 -4.910975 -2.265241 3.871288 10.146397 10.264538 -10.2048025 -4.300575 16.286499 4.58657 0.7773908 15.133188 -5.1528378 -11.936193 5.9516387 -6.559106 -15.654703 -9.133761 1.3197474 -11.740222 4.297371 -0.8643302 19.00757 0.05304812 -9.16549 3.1718278 3.3309524 -3.0694695 7.920088 14.713342 -0.0003709644 -2.3328512 4.928458 -8.782103 -0.32958776 -7.8431625 4.4988036 17.149408 -4.7965884 -4.2820196 -3.0124452 2.7470136 -0.6312576 -1.1625144 6.0778255 7.2500234 -8.145587 7.1751156 -0.34110612 3.5214267 11.260747 0.47145396 10.502286 -1.9485223 -1.7079973 9.964786 -10.517561 -3.0182536 17.458963 -6.011775 -5.419821 4.326481 6.664463 2.0635223 -6.8015065 -9.509761 2.1696696 -12.008979 -2.612764 6.2419243 -6.149297 -0.7177535 13.7250595 5.0588255 6.0502644 -2.4965014 -0.971028 -1.2571174 9.611556 3.2293992 -6.942111 5.564364 -7.3069763 14.155013 -4.42962 4.6455135 -3.16943 -4.354349 2.165636 -1.2484742 8.418511 0.2216899 7.2015195 -7.5079417 -4.610786 1.2987871 -13.428163 -7.4085455 2.786443 8.161524 7.591714 -9.337349 -11.223944 -5.649268 10.649764 -11.339473 5.495492 3.7005715 -2.028089 8.788445 -7.589202 -0.1933462 -1.9523716 7.7147994 11.078755 4.8624196 5.1700616 -5.0984387 -2.093171 11.679952 -15.520824 12.53165 3.5305877 -6.038863 9.724368 2.7713237 1.7403688 -12.641026 2.45285 11.141304 6.0064626 4.76035 3.5587816 12.218188 10.07749 -9.209657 0.9528324 0.5071671 4.664511 2.5438902 -8.722313 -9.394297 5.9634995 -6.445217 -1.1841301 -6.225603 -4.305107 -10.55527 4.7872176 7.124797 -3.4811924 5.8512936 5.925069 10.454491 -6.4660006 -5.1868033 3.0547814 -7.2470303 -4.833134 -16.170156 1.4798572 12.015492 2.9167638 -7.798146 -5.8510933 2.5379152 8.492203 0.18072788 2.134832 -4.0590367 -5.7848587 -1.9138676 10.165921 -3.4361525 2.3976092 -5.897462 7.0442514 -8.735279 -0.8618048 7.123464 -0.04691446 -6.986406 2.5506973 3.2977076 2.777713 9.637342 6.554778 5.5403066 -9.481266 7.207597 1.1656797 8.765167 -1.1099412 2.4142308 4.7300687 4.967895 3.4523177 7.1796007 11.35208 4.6227508 6.433283 7.8881803 -1.8518207 3.7917266 7.2060328 1.6987984 -1.3334012 -10.215753 -8.236222 2.205591 3.1875315 1.5907588 -2.018041 0.8034667 1.7979832 6.465035 -8.516189 -6.2195168 -0.65966624 0.8278389 -12.318294 -4.390825 3.299238 2.0155673 8.174793 0.18563622 1.8202837 4.9277477 -5.0087943 3.5250816 3.230563 5.818827 -0.53507686 -2.7190704 -13.0791645 -8.292234 2.3893867 -5.8285084 4.0229864 -7.2503633 -1.7281489 -2.3797686 7.3963127 -4.642574 -8.376869 1.9950948 1.7266979 -4.6278563 1.6328571 0.87674606 12.130752 6.328375 -4.2357645 2.150689 2.060031 -10.614475 2.969225 -8.264398 1.9239511 -4.234741 -5.234005 4.134465 -1.3601018 6.364311 -3.6696253 0.8485096 -3.169256 -4.827925 11.031599 10.148082 -0.7574993 -1.5384591 2.6428094 -1.9893845 -8.106681 -12.929987 -3.4083428 0.95253414 2.0067472 0.028415546 -8.185449 -15.635702 -0.027822563 12.333679 4.9941154 5.674627 -2.4711668 18.63225 3.443986 -7.330993 -17.65442 0.96582085 -3.4535105 2.1785629 7.758481	19,28-didehydroxyrubiarbonol A is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol.
137936	0.13149935 -0.9111608 -0.8278865 0.49723938 -1.199383 1.4489727 0.63711864 -1.3406405 -1.6588434 0.94988817 0.5942172 -0.7451664 1.0748441 2.0586712 -0.18130912 -1.7946209 0.88378054 0.09570527 -2.5912251 1.5881176 -0.70320594 -0.35435796 -0.17583412 -0.07127181 -2.136763 0.11404878 -1.8713379 0.7073441 -0.072203144 -2.830994 -0.09732825 0.03894484 -0.39707756 3.3364592 2.158329 -0.5698896 0.44258073 2.4835784 0.68839693 -0.1054367 -0.23803216 0.092359215 -0.08786472 -1.0399277 -2.0197675 -0.28111038 0.9645846 -1.2031605 0.18089075 -0.65984803 1.8005016 -0.6445962 0.7676448 0.73701966 0.7962464 1.0625147 0.57162344 -0.9450429 -0.8509585 -1.6847357 0.82313377 -1.9080107 1.3240741 4.0959473 0.24133283 0.29042816 0.41833037 -0.096539885 0.6737744 -0.9245171 -1.370541 0.25401518 -3.2474737 -0.0126727745 -0.3251358 0.04497207 -0.072381005 0.40127942 0.53051734 -0.346648 0.21876916 0.4787439 -0.3271833 2.68645 0.011928774 -0.17150638 1.6847976 -0.1815864 2.433693 -0.12616996 -1.4539407 -0.419551 0.062291965 -0.8211586 -0.86170244 1.1719047 1.8028785 0.29461297 1.9353204 0.5101239 1.553299 -0.5574862 0.7626815 0.1904529 -1.5755013 1.5179794 1.9249566 -0.0434926 -0.16029736 3.949338 -1.7401974 1.5771214 -2.7951164 -1.7133675 -0.5134738 1.307758 -0.16895308 0.43823215 0.03803575 0.80057466 1.4063513 -0.82260877 0.12037766 1.1635462 0.37996197 -3.3833342 2.3181272 1.8894283 1.270821 2.9365716 1.7505879 -2.237432 -1.9244938 0.8411349 0.6212085 -0.25781107 0.8660357 0.47237659 1.3469644 -0.7569653 -0.87505525 2.3284156 0.6089927 -0.56711036 1.6530828 -2.1141348 -1.5309376 1.9288309 -1.5888768 0.09286402 -1.4440072 -1.492574 -1.2094775 1.6702825 -1.5854775 -0.46602285 -0.91920877 2.071629 1.805768 -0.45857656 0.0789012 0.024657227 -1.325974 0.28655177 0.54704237 -0.3022901 1.9021465 2.4845583 -1.0280137 0.69742197 1.9773065 2.5442772 0.37116733 1.5672214 0.67189825 -1.4040682 3.0875363 0.87223244 -1.337169 -1.3671445 0.33523548 0.6863196 0.7128292 -0.27973035 1.0438349 0.62721467 -3.2405326 1.9831445 0.9153504 0.6683959 2.7949734 1.26836 -0.8316956 -1.9227833 2.297116 -0.9607696 0.31786722 0.39288366 1.1433235 0.6544901 0.14495619 1.1441544 0.32917804 0.501605 -0.5989673 -0.8196994 -0.15930012 -0.34337956 0.85533166 0.76191914 -0.8441031 1.1082494 1.671606 0.36499524 2.1894844 1.6245522 -1.2732826 2.248454 -0.39770162 0.9093802 0.11304686 -1.4605227 -0.3440644 -1.12968 -3.069548 -0.3547395 0.19719695 -0.49330217 0.40315047 0.14069813 2.0137174 2.4077647 -0.6366555 -1.75594 1.5015295 2.0062246 -0.2756197 0.54494935 -0.8638864 -0.56078106 1.9767016 0.13671583 0.24056703 0.8852626 -1.6140541 -1.0669324 1.6381676 -0.7137422 -2.6358194 -0.48000136 -0.058825 0.67655945 2.3396702 1.1611356 0.22564375 0.70672154 0.82831925 0.26674235 -0.27037525 -2.38545 -0.15603691 0.70668596 -2.5104327 -0.19694133 1.2355127 -0.6253028 0.4918505 -0.33925438 1.3289806 -0.054796606 -0.8757778 -0.6783237 2.0693965 0.25271004 0.97669864 -1.8762693 -0.24474674 1.9928613 -0.11652282 -1.3822956 -0.6395107 0.24257863 -1.8058236 1.587216 1.116434 1.3888834 0.51712537 -0.45942095 -1.0468684 0.75831825 2.5634382 -0.025814041 1.8222556 -1.511907 0.44846767 -2.133553 -1.2033262 2.7737572 0.68074304 -0.45803142	Ethyl(trimethyl)silane is an organosilicon compound that is silane in which the hydrogens have been replaced by three methyl and one ethyl group.
53359579	-4.5785646 3.370032 0.3712708 -5.00191 -1.8496848 -10.082876 -7.5629735 -2.0842872 -2.2863228 2.6299956 11.791491 -10.982467 2.6813862 13.830309 7.1884604 -0.23237707 4.043614 0.4142864 -14.910078 7.337182 -4.186852 -4.5516276 1.1717653 -8.087701 -2.0859337 -0.61487806 -0.8590497 13.632728 -3.1577125 -2.6741 2.9922192 -4.414554 2.030979 5.181303 1.9660189 4.824576 -0.5910372 3.826414 1.5974393 -0.9797992 -0.9474759 2.9932363 -2.3595688 -10.314401 1.4852586 -8.85394 7.062575 -4.8452535 2.8526938 9.363227 8.105746 -1.380012 3.4458463 5.676786 1.7383326 1.000215 -3.4537475 -2.922286 -4.9761934 -3.5792966 -6.4967103 -4.9107475 -2.4005928 7.9887815 0.19679901 -2.7297478 3.9201958 -0.91026616 2.1101816 4.58051 1.5745581 1.5413849 -3.2398045 2.5967617 -3.4489884 -2.5366066 -9.467016 11.688609 7.237874 9.685772 -2.7337687 -3.913644 -1.3685994 1.8153913 3.4663239 -2.2584627 -0.5570343 -2.963693 15.349084 -4.048948 -2.8851943 -4.8169217 0.80590147 -0.58976156 3.2696998 3.8001642 3.241903 2.4671304 -3.254066 -0.439453 2.7425768 -6.759963 -7.92586 -4.907559 1.733211 2.5303032 -0.46221793 -8.334732 2.2052376 3.496521 -4.5768957 -5.273139 -8.633819 -0.9100907 7.5003033 -2.6104102 2.7018268 1.9329977 2.4983268 5.4636927 5.343535 1.1227884 -4.201611 0.31787983 8.747403 -12.327995 8.563285 9.690323 -4.0445204 2.984482 6.7932305 0.95915514 -11.125752 3.1317797 10.454089 5.023611 -2.230363 -0.6008987 9.27347 5.9239497 -7.0234046 -2.5248272 -3.9491944 4.409742 11.943524 -14.662621 -1.3829613 1.182066 -7.1987247 3.441203 7.094519 -2.7228985 -16.699368 4.3139725 -2.4976106 4.7494745 7.5735636 3.6661837 5.416554 -7.842048 -9.261381 1.1275272 -2.313735 -6.7545385 10.187826 -4.918024 13.0005455 7.841767 -5.4732847 -1.7997894 2.4045348 6.339399 4.926388 -0.2704306 1.249085 -4.0324745 8.918577 6.735062 -10.010584 -4.8333745 6.5052385 -0.5645428 -8.494817 -1.9869683 7.2829204 -1.7719082 -7.0816126 5.9264793 1.0454861 5.3351774 4.1308784 1.2696912 2.315258 -3.2362845 -3.5347884 -0.4768585 3.354331 -1.5497361 1.3002256 -1.6581614 1.306795 -5.469816 3.578418 4.7936316 0.14032732 -1.3377033 -1.342535 0.58303094 5.5515623 4.376072 -2.6673336 3.709031 0.5237799 -2.3625767 3.0401366 2.6413705 -4.1520333 5.8600564 3.3084705 -1.6995105 3.8230731 -7.155195 -7.0785413 1.9694707 -10.687235 -0.8138345 6.9734545 -0.5511014 -2.5019126 -1.9548984 4.6000123 11.566818 -1.5299735 -6.2514396 0.09263552 2.506268 -0.35515293 0.23097968 -1.7098764 -1.5660776 0.11292601 -1.9050395 -0.2830196 -2.0837061 2.688901 -2.0685658 1.9688165 -1.479964 -3.5519526 2.0701587 -0.19923061 6.382174 4.9616394 0.9212156 -4.5947304 -2.2337506 1.2344049 -6.0858936 1.1785413 -3.429489 -0.6296327 -6.6011367 -4.8263974 3.3984885 -5.288701 1.5436506 -2.3412046 2.0580297 1.3436321 2.7106464 1.5469834 -5.594648 0.27909416 9.271288 12.759816 -3.530499 4.2983236 5.0567007 3.6776168 -0.58416426 -11.125955 -5.852783 -9.523739 8.418407 11.11195 -3.4848907 5.8952446 -0.124048576 7.7387323 -0.2250869 5.0809035 2.5044568 10.257242 -6.3695183 2.0448706 -7.079674 -0.96258914 -2.415737 2.2468936 7.0576105	(+)-(8S,8'R)-9'-acetoxy-4,4'-dihydroxy-3,3',5'-trimethoxylignan is a lignan that is 2,3-dimethylbutyl acetate substituted by a 4-hydroxy-3-methoxyphenyl group at position 4 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of phenols, a dimethoxybenzene and an acetate ester.
57461357	7.914671 5.1590314 -1.4958572 -5.366609 -5.367217 -6.6837173 -5.137932 -1.0307243 -0.78573686 8.698847 7.884448 -10.785543 -1.4850502 10.475522 0.2659968 0.53190535 8.370019 -4.165162 -9.690027 6.584497 -10.786834 -8.037089 -8.912885 -3.6777039 -11.735553 3.4006608 2.1845164 18.860538 -1.5190191 -6.8340397 2.6567507 1.9114788 -4.36882 8.234572 14.63536 0.11887278 -3.2922852 4.851494 -6.6797767 1.8095278 -5.6518145 -0.46945533 9.711841 -1.1370668 -3.8486893 -3.5376952 3.822428 -0.677352 -1.1760454 8.249788 6.302138 -3.3959146 5.1318326 -1.1514045 3.0856724 5.718974 3.0105064 7.1518044 -2.1120064 -1.6335506 4.887755 -11.111604 -0.44175434 14.901482 -3.5602462 -1.7209151 4.211895 5.1245637 3.1297016 -5.249578 -7.561669 4.5837774 -7.7462134 -1.0737067 3.767587 -6.0889554 -3.457934 11.024919 3.8980162 5.256536 -4.830293 0.54012537 -1.8362187 10.587643 3.986324 -9.823084 6.9294333 -4.950716 16.58157 -5.7868447 5.1129203 -2.5657232 -3.8630004 1.5894183 -3.3426898 8.07549 -2.9328537 2.9760916 -4.35707 -0.49767023 1.9823486 -8.146943 -9.425783 1.0652659 5.6385813 5.0121856 -10.34443 -6.2451982 -8.113264 10.516284 -10.015452 0.48945963 3.839973 -0.2264233 6.876167 -6.920947 -0.4276155 2.1383386 7.2603426 9.957896 4.863022 4.715732 -4.9526043 -0.96271247 6.9626646 -12.964158 12.150555 7.110774 -5.7011523 7.1893806 7.861207 0.3898684 -11.631272 2.8049543 7.341322 0.6274918 6.3213344 5.423602 10.871251 5.248563 -8.856021 1.260704 0.29553127 5.616645 0.49987984 -7.1464243 -6.659735 6.3688707 -5.535372 0.74037164 -5.686966 -2.588949 -8.450772 4.4347186 5.8513885 -4.576114 5.4869447 5.811823 7.789812 -3.5989797 -8.172714 1.5917383 -7.2816873 -7.2478976 -12.508476 -2.6826532 9.796956 3.2978368 -5.022711 -2.6536956 -3.194421 6.922904 0.2345613 2.9215324 -5.2544293 -4.7694407 1.5723077 11.951343 -6.1841755 -3.1514187 -1.7953082 7.652783 -6.4723744 1.5162553 7.638034 1.3582892 -0.3225251 -0.5587645 4.750551 7.0083365 7.731448 9.989323 4.342329 -9.0995035 3.9621603 1.7898108 6.5704775 2.100787 3.5568206 4.5003233 5.44187 3.1634302 7.3779507 8.3272915 5.2641907 5.2719026 3.4438438 -0.23954958 2.3674288 6.401233 0.3518164 -4.102741 -6.698834 -6.1000977 0.6327572 4.7204814 1.468492 -4.6186247 -1.3209828 0.015823476 4.214543 -7.3705096 -4.6135697 0.5070604 -2.0242305 -6.6240077 -6.315469 1.3823006 -2.800968 9.527309 -0.57009536 -1.2068622 3.488059 -1.3043145 5.323749 3.401327 5.6411963 0.98713005 -0.2246073 -8.133282 -8.147067 -0.43162137 -1.1612992 1.8150343 -4.978192 0.9273513 -2.5243611 4.0887184 -4.565456 -5.825803 4.24398 0.68624485 -1.6758806 4.7925286 -0.528147 7.968585 6.0333376 -3.5607395 -0.46040827 4.10879 -5.844258 2.69885 -5.6926875 0.8014176 -3.2790728 -1.6135744 2.4089692 -3.2500153 7.577305 -0.970732 -2.4431956 -5.220314 -5.305798 4.2159386 10.890269 -1.589551 -0.6457453 -2.5644598 -0.963737 -8.518855 -9.901702 -3.2414906 0.9701884 2.6994307 2.6478636 -7.391138 -13.344682 -2.8766432 11.105592 4.0833073 4.080454 -0.35164398 13.805758 -3.8447547 -5.326067 -14.755041 -0.2687116 -2.7945554 0.5782042 5.7031674	24-ethylcoprostanol is a member of the class of phytosterols that is coprostanol carrying an additional ethyl substituent at position 24. It has a role as a plant metabolite. It is a 3-hydroxy steroid and a member of phytosterols. It derives from a coprostanol.
20448611	2.2389512 2.9738357 1.1006182 -0.04736145 0.18700828 -1.7440302 0.71671045 2.1261344 1.1200087 1.6382929 3.4127007 -1.534044 -0.26688236 0.86010236 0.2507701 -1.1310465 -0.16492587 -0.22697103 -2.238105 2.790486 -2.333549 -1.2046353 -3.1127954 -0.5973028 -1.9054698 0.46155727 -0.2718544 0.5897227 -1.00998 -1.3646425 -1.2513888 -0.082977295 0.10208003 0.958971 2.0395172 0.4967565 0.71231526 1.2185769 0.12757857 -0.38683406 -1.6542791 0.2947384 -0.5321465 -0.49803567 -1.365287 1.3485868 1.7443985 -0.9779715 -1.4739197 -1.514069 3.2692215 -1.7074838 1.1729411 0.7646354 2.1306276 -1.1333234 -0.23202798 -0.86363554 -1.473982 -0.30289912 0.8187027 -0.78149825 0.6477921 1.6608443 0.94919 0.5749758 -0.07380201 -0.03848431 0.42066097 -0.7798012 -0.11801943 0.26326004 -2.6403608 0.15694067 -0.12581666 0.21663493 -2.2889686 -0.16312188 0.41409224 0.035625257 0.22018495 -1.5479826 -0.80184543 -0.23460385 -1.0604286 -0.25526628 2.5110264 0.8862487 1.2078137 -0.33958876 -0.050878327 0.0076153874 0.19964777 -0.7743686 -1.3307215 0.32591438 3.1813889 -0.7081976 1.4904987 0.25330323 1.4955641 1.2978612 -1.1270418 -0.21671179 -1.3381895 -0.5978332 0.7327924 -0.84946966 1.3860407 2.5289576 -2.7497604 -0.8003261 0.0051283613 0.27634004 1.7438998 1.2068676 -0.583192 -1.6050004 0.6415443 0.35549492 2.3764741 -0.60552144 -3.8922596 0.42937434 0.9448952 -1.7726673 2.2850766 1.8393456 0.48427773 2.2209494 1.1623826 -0.057138726 -1.8094635 1.5990094 1.8722458 -0.4506565 2.7568316 -0.32968286 1.892327 0.69081503 0.76624846 1.0603577 0.12968914 0.8357101 2.358729 -0.8330644 0.07326968 2.8369226 -0.6793835 0.79494745 1.7528203 0.78534114 -2.4045591 -1.1864475 0.24138647 1.108983 0.73173225 1.8325641 1.3040484 -0.2504306 -0.54043853 0.43977338 -2.7463477 0.5214672 0.8820899 -2.0288172 2.4100513 0.7622725 -2.0416229 0.38794157 1.3908893 0.912385 0.67054605 -0.30160606 -0.27186298 -0.7226322 2.7351012 1.001148 2.506849 0.46381575 -0.9523657 0.54898727 -0.45330894 -0.88049775 -0.2655342 -0.2667654 0.16150558 -0.6124633 0.69921255 -0.41642305 1.1449069 2.3396735 -0.19414252 -0.3564876 -1.8428069 0.3171643 1.2332797 -0.27584952 -1.1651117 -0.13725811 -1.4554026 -1.0704142 2.4080424 1.5953162 1.649823 0.33164132 -0.020882385 0.39009508 2.0839365 2.1746664 -0.7031049 0.24205306 0.13336432 0.516847 -0.5034763 -0.024933204 -0.08916943 2.1274493 2.0961938 0.5126814 -0.83852017 -1.8132524 -0.5559712 1.2925881 -1.1589105 -1.7065094 0.507337 -0.9556351 0.0059959665 -0.7800262 0.56660354 2.1160972 -0.18720342 0.82899886 -0.39377692 -0.37686795 1.06313 -1.4017338 0.29463103 -0.45838952 1.9119042 -1.0880743 -0.1328876 -1.3471268 1.4692979 0.14649522 0.04570898 -0.03479077 0.53571415 0.036339298 0.1082992 -0.17071383 1.5930561 -0.25328404 0.5295124 1.0229293 -0.25646767 -1.852142 -0.38997206 0.3464232 0.5335435 0.18309835 -0.0247432 -0.3687462 0.7761296 -0.45259273 0.22215766 -0.24240324 1.0216416 -0.52432764 0.2602671 1.1362358 2.1939528 -1.0478265 2.187679 0.21482855 1.8262945 -2.0503643 0.3740396 0.28415725 2.0355885 -2.7363584 -2.4510977 -0.1644035 1.4636306 -1.4708815 0.8719791 -1.0745096 -0.76029974 0.107488394 1.106974 -0.20682204 0.34419733 -1.3466184 0.7070773 -0.8896675 -1.2523782 1.6449366 1.2870438 0.2999884	Thiophosphate(2-) is a phosphorus oxoanion obtained by selective deprotonation of two of the three phosphate OH groups of thiophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a phosphorothioic O,O,O-acid.
24892735	-5.375035 5.090704 -5.1873417 -3.8555038 -2.3911934 -14.756894 -3.6260757 1.3026623 6.951736 1.5128795 7.305581 -11.076784 -4.036846 21.990063 10.721806 1.156129 13.408637 -0.16944003 -27.182175 8.01607 -5.2642984 -18.4835 -0.07777533 -6.6945276 0.45850033 -0.014096081 -1.590834 15.437871 -2.3196414 -5.5273533 0.62027913 -2.1626015 5.734909 9.069152 9.458825 4.4112773 -3.219359 5.6429434 -0.7889976 -4.8302975 -4.048816 2.5259242 -2.1922078 -13.108847 3.3267043 -5.1278677 9.920459 -4.0729737 5.7776084 17.55659 9.106047 -2.379251 8.261654 4.594524 2.8362238 6.2304125 -13.319832 -2.4882052 -5.013302 -1.9554706 -3.9225743 -4.456619 -4.1917973 4.5050755 -3.7482915 -2.8697093 5.5884104 12.783311 -4.168754 4.9454603 5.3586097 -0.97101456 -7.907684 0.9079617 -2.8411434 -12.16824 -15.267517 20.084421 13.504286 15.2966585 -5.5022902 -6.701628 -1.5437037 1.5663637 2.9039834 -3.2377446 2.5950136 -7.4161944 16.014557 -7.8794346 -3.7913384 -4.6607904 -2.23768 0.8859591 -0.6961942 5.2286873 4.664001 5.37247 -3.7242017 -1.465441 6.9744973 -15.862121 -17.0084 -0.77543265 13.991443 1.6619773 -1.6374687 -4.3978844 0.28589773 -2.4534507 -10.373982 -1.2575718 -1.4721129 -2.6134806 16.607468 -9.633351 1.0256517 -5.060781 8.176564 12.649954 9.771866 2.012398 -12.303741 -5.4057755 13.078165 -15.700578 15.848691 7.5057383 -12.729484 6.5906806 4.318773 2.6773224 -17.590418 4.1790185 24.59946 10.829713 1.7973115 -3.032272 12.036306 19.643559 -8.734867 -4.3253074 -6.833954 6.517558 17.23414 -7.472085 -7.2686667 7.282379 -16.070312 1.380684 14.246135 -2.928465 -29.185776 7.4851155 -6.5023327 2.9637449 17.336884 4.2868853 0.40227136 -14.089453 -8.48003 5.1900024 -3.7769358 -4.170445 10.334525 -6.4008985 24.693888 9.611546 -7.039548 -9.650653 0.4549051 8.793483 9.329467 -3.7110786 -3.0425029 -3.524608 6.523584 4.6381135 -2.117896 8.384426 -0.70610315 -3.2608259 -16.288464 -7.6632295 1.9807465 -9.804036 -8.592377 6.2501817 1.9904325 1.858032 4.9623656 5.1531544 3.096998 3.7651472 -8.881981 -0.5708114 6.5098352 -6.771818 -1.4799137 -0.34197596 2.696372 -13.896215 5.143765 10.602566 -0.46755397 0.922247 -3.0383155 -4.6673484 6.235443 2.479378 1.130269 9.728309 -2.9654212 -3.675157 0.6606061 2.9506648 2.2759264 7.250398 -1.1096531 -5.226597 1.2099136 -12.556653 -2.6522157 2.8065314 -8.961918 -8.332131 2.9747925 -6.2440658 3.8544521 -8.568774 8.048461 11.4370775 7.4308004 -2.480637 -7.713917 -1.7959954 0.8118194 -0.92997205 -2.416453 -9.776782 -3.4398077 -9.55549 -10.91279 -0.14807114 6.8472047 -2.228249 5.4770284 -2.3140597 0.17890751 -4.954424 6.8361034 10.346036 -0.56997836 7.151247 -0.77499074 1.4195136 5.9252796 -12.698293 1.3472294 -3.7737632 -4.2642922 -9.741309 -9.856431 3.3785648 -9.069253 2.1923206 5.1808376 2.1867657 4.7500434 6.958465 6.408014 -5.927645 0.0045094825 15.3570385 14.775431 2.3055627 6.0772324 4.947612 5.193168 -0.983503 -18.008595 -10.970115 -5.5133066 10.875971 10.990269 -13.242491 -1.1028063 -2.4290714 17.678543 4.895245 -2.4963956 -2.9221663 15.958026 -2.7484477 2.2071326 -13.14718 7.212933 -5.647475 3.6419551 9.112653	Protoaphin aglucone is the aglycone of protaphin, a yellow hydroxylated quinoid pigment found in aphids. It is a member of biphenyls, a member of phenols, a benzoisochromanequinone and a member of p-quinones. It is a conjugate acid of a protoaphin aglucone(1-).
23278715	-1.9394546 9.18562 6.8987546 -0.88124907 3.014552 -27.402855 0.38351247 0.72955924 13.696274 8.087411 3.857485 -7.5896053 -15.231692 8.26741 7.870504 -3.517924 3.5183518 -8.858575 -30.14797 15.163827 -13.773125 -18.614336 -18.711222 -6.3193803 -11.127109 8.528866 2.3471584 8.080029 3.29246 -5.8466334 4.0348473 -5.326832 2.0833647 13.292115 27.495224 -3.9345207 -7.780638 14.974488 2.3889563 -3.4025064 -16.920527 -3.212258 -4.1726837 2.7475162 -3.43826 1.1227765 0.63286865 9.101814 -2.6390233 31.15143 14.353734 -8.174323 17.433681 1.522681 21.391815 -1.8887118 -7.439164 11.333144 -9.108559 -0.47105747 6.5436606 -9.555277 -1.171685 9.743064 -9.057588 -1.961736 3.143018 5.6690483 0.30092543 -10.940101 -1.0841905 6.0857177 -12.651973 4.7000194 0.00179961 -8.29072 -25.79015 15.849982 -1.1414407 6.963329 -14.166992 -10.467264 -4.8126907 6.5241747 5.885557 -6.367003 16.133694 3.532065 9.323825 -1.4432889 1.983056 2.1794932 -2.1808033 1.8470773 -8.470974 -7.783035 8.46716 3.813663 1.3688196 -9.935735 13.201157 -0.39927143 -19.386452 -0.80722654 17.704979 4.621618 1.1080273 -2.1141195 2.1843104 4.764285 -10.964803 6.747857 7.0774145 2.0243134 26.168238 -14.356525 -4.0865765 3.5759957 19.447922 9.126494 17.81373 4.7060447 -19.73074 -5.4363256 9.663949 -29.769295 24.374039 9.738145 -17.320326 7.4860387 1.697769 6.338575 -15.247467 21.049612 28.369396 7.053254 11.860044 -6.557749 18.828318 18.0736 -10.241154 -1.733575 8.238002 8.462717 28.315327 -4.292719 -5.5839977 23.283678 -17.996706 3.6481633 13.5358715 11.0437355 -14.866368 -0.3901164 0.55735743 9.198803 27.862278 12.848797 24.031475 -4.2669377 -24.824516 2.027048 -10.558401 0.71976864 8.605211 -6.859572 35.382824 9.959104 -19.075127 2.3974223 10.478786 15.750747 8.978435 -6.2700562 -2.496244 0.31052473 15.395943 14.877042 -0.6370709 -4.954643 -14.136744 6.7674384 -11.095494 -1.8875105 1.041657 -9.053104 3.908851 -13.538804 9.583827 1.3972504 7.392274 11.760763 -0.50366044 11.325083 -5.2706513 11.389759 -0.44890457 0.4371854 5.887837 7.676867 -0.81641614 -0.8935785 8.94022 17.510082 8.831107 -1.1852624 -2.8344536 1.9547482 -1.8512799 13.214082 1.5540843 -4.840253 -11.444448 -7.2750344 -10.059709 10.428353 -0.87239057 0.6520168 5.7080646 -11.061085 -3.3369076 -2.1860168 3.1624482 13.130878 -5.013851 -16.414713 -17.919235 0.62600636 2.546489 10.007964 -1.5702374 3.2133148 4.6325145 6.1704555 0.19460164 0.082349256 16.916521 -0.94737834 -15.164621 -3.7393067 -2.4271984 -3.041847 -1.8201439 -3.7881925 9.793396 0.62515897 -3.8975534 -8.149863 -7.585307 -2.5504463 5.045047 2.6060457 -7.934355 11.654082 12.862301 13.23543 -1.4786335 -29.383694 -4.069474 8.897118 -8.615781 -4.8217516 4.5837545 -5.336336 4.435329 -5.595213 9.7857895 7.8336225 16.427359 1.9595467 -0.71782506 1.1831613 0.43088868 -1.9756689 22.673477 13.956251 1.3821628 -11.473505 7.119501 7.1105323 4.1669755 -6.86877 -0.76167834 0.94485515 15.464692 -15.573903 -11.646494 -5.995414 17.693771 5.864385 4.786629 -10.059056 23.094263 -3.8071475 4.139798 -22.874144 -3.6334984 -8.950105 11.275033 3.592489	Framycetin(6+) is an organic cation obtained by protonation of the six amino groups of framycetin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a framycetin.
447330	2.484438 10.269266 -1.9001513 -9.994184 0.118592866 -8.822038 -8.736288 9.022275 -8.173041 6.0912538 5.2867517 -12.835849 -2.7613277 6.3260493 -1.6547487 -4.333662 10.627965 1.7975647 -8.112165 10.289554 -9.590401 -1.1908729 -13.904219 -20.100895 0.33543155 3.10778 4.903126 16.390358 -10.254273 -10.2623 -2.5556524 -2.333275 1.559141 11.502343 2.7841332 6.754507 1.8068311 13.050554 -2.6609824 5.9433 -11.052516 -2.1495957 8.732668 1.9454443 -10.630373 2.3362627 8.038257 -6.0236 -2.9175339 3.7430491 8.554044 2.6833675 4.9371443 5.528799 -2.0925148 -1.1661335 0.54931533 -0.49341482 -4.4281535 -4.6483808 4.845512 -9.281394 1.2031226 13.182489 -4.92339 3.0956497 -0.6450757 -1.7690768 1.3921992 2.904769 3.08707 2.301996 -6.4437175 -0.4885763 -3.4457407 -3.9390323 -1.0854778 11.59567 8.321488 8.30527 -7.7436137 -12.406386 -1.173878 8.922015 5.604268 -9.250082 0.19626608 7.0597463 15.557394 -7.900971 -4.272334 -0.559625 -0.96078914 5.3754773 -6.1423826 5.802894 -6.7078233 -4.7786603 -7.829832 3.9863558 1.0986931 -4.8490562 -12.542197 -5.3369617 -1.9277891 1.8391745 -3.4294255 -2.6554348 -2.3504517 11.847284 -3.7924318 -2.6580324 -9.535795 -2.4539928 10.060492 -9.949718 0.88795936 7.0410647 3.811501 12.138122 0.62823737 0.7960094 -9.640791 1.4448959 7.6448865 -11.048202 14.732661 13.851359 0.13672447 6.16342 9.190951 -0.32967892 -17.80427 12.522515 12.96927 2.014584 0.29185632 1.409358 18.45286 5.2729425 -4.6614275 -0.023573576 6.022792 9.350971 15.1528225 -11.854219 -10.2074175 15.657882 -8.434693 5.3690343 8.183811 -5.0003295 -8.196478 -0.53995293 -3.645005 1.2132868 8.873682 9.007678 14.730667 -5.0941324 -17.17562 -3.345178 -16.347584 -8.3738575 -1.3079783 -13.430129 23.781368 9.357098 -7.290432 0.78716314 -1.9364364 -2.1322932 13.0533 -1.151536 2.2458377 -1.6510983 11.913079 10.095732 -13.759857 -2.5765054 11.079351 -2.6194012 -8.712083 4.304759 10.262965 3.9401846 -3.8052177 3.592329 -1.2603697 6.4204717 18.830408 0.8146348 4.3312635 -4.0524917 -9.205751 3.6655247 2.8781598 4.1747236 5.737111 -0.70501304 -3.0891845 -6.976641 1.193034 6.8564887 0.04850453 2.1856818 7.824906 -1.9233783 3.3491406 8.333527 4.2078967 3.1035748 3.4118001 -0.74918216 13.121149 -1.8427361 -7.2865715 -8.832636 1.3349582 0.3603809 6.1390166 -2.4197276 -13.085634 -0.30041078 -16.210062 -1.1882449 0.70574635 1.0831332 -6.1134953 1.1744943 -0.2585706 1.0304085 -4.0504518 -4.1516294 0.6368555 4.640393 4.7040687 3.4065614 -3.2559009 -1.1002991 4.8432603 -8.324297 -10.1312 -0.6722986 -1.4021443 -8.247999 4.140453 1.9713981 -12.163682 2.0879798 19.477049 7.216257 5.6968927 -0.52285266 -7.508287 -0.60052246 12.335829 -10.032382 -3.0262783 -13.117651 0.18028495 -9.938636 -6.488387 3.0848608 -6.10453 -0.6839125 1.360169 -2.351024 9.0188465 1.4031391 -4.9722347 2.344577 5.6018634 11.683572 18.153727 -3.6220114 -8.523183 -4.622304 -11.979232 -4.225748 -15.288762 -2.8007717 -3.459876 -0.33738786 7.311077 -4.885687 3.8280454 -0.67705715 8.177365 -3.0812857 11.846968 -7.352914 16.769348 -6.14342 1.574784 -14.799705 1.7337719 -0.94236374 7.6741624 8.374329	(S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA is a tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-substituted benzyl group at the 2-position. It has a role as an epitope. It is an azamacrocycle and a tetracarboxylic acid. It derives from a DOTA.
5351515	2.0448477 6.4203978 -3.8135395 -1.7537073 -5.276066 -5.543832 -6.8831677 0.24522093 4.2800593 3.971823 6.0194573 -4.8910275 -3.8068905 10.919069 0.56670505 0.68439096 9.421039 0.36886194 -9.800598 5.1745934 -4.151181 -9.06686 -10.382815 0.6679452 -6.4923296 -1.6855615 -1.6377115 10.735744 1.0360216 -4.875149 3.2332392 -4.5393376 0.6267761 6.251524 8.769113 0.5556771 1.1430931 4.7871466 -4.9231224 -2.3457456 -5.9993887 3.0508008 9.136224 -2.68372 -1.1971542 -4.489539 2.9727507 -3.866022 -1.8919896 1.4816637 7.3963532 -4.72792 5.1141415 -0.0074863434 0.24247307 6.8538475 -3.3704627 3.0801616 -2.9029045 -1.1358556 7.3152614 -5.1104193 -3.9067574 12.299881 -2.827944 -2.275294 5.2978153 5.1288114 0.44720602 0.26025364 -4.6694665 -0.469656 -2.56172 -0.29226163 4.385101 -2.0932758 -0.16569434 11.558052 6.1837745 6.9088254 -3.1653497 -2.1805866 3.021751 8.204009 1.4505757 -8.469845 4.9464345 -4.1313286 13.917371 -6.443568 0.2396802 -1.2382474 -3.027853 -0.8413345 -7.7416515 6.348845 -1.2146976 2.4657738 -4.3587627 -1.212687 2.6131332 -7.6294503 -8.836665 -0.8103702 7.498006 4.0831914 -1.9874238 -4.6427674 -5.075204 6.297042 -4.35984 0.9635402 2.607307 -1.4942328 10.089428 -3.6803415 -2.9306352 -0.5744808 6.6055055 5.2575574 0.82822585 0.97785765 -4.7306767 1.2455592 6.2429647 -10.646406 9.311024 5.378898 -2.477496 7.1050096 2.4213076 1.0157633 -11.22889 4.326578 13.445369 4.203148 5.229783 2.9592698 6.8166227 6.381126 0.20693226 -0.71951145 -0.24359939 2.280494 1.9411664 -4.792564 -6.336345 6.691306 -4.8230085 -3.0639083 -0.44611514 -1.5933839 -8.272011 2.9729018 1.9077715 -0.5430534 6.3199925 2.9973805 2.5477245 -3.4665067 -5.4089966 0.16116908 -6.0254498 -2.7664993 -4.7619176 -3.9114883 14.463884 3.372799 -8.5623865 -5.081316 -0.360037 4.285597 4.7808795 -1.4483607 -3.058606 -2.2788901 0.12361906 4.895819 -1.7817323 4.2379737 -3.138438 3.1891263 -8.728438 -1.9965466 3.2039747 -0.856444 -4.6304393 5.060892 2.0743213 1.2285185 7.0506897 2.8433156 1.8539389 -2.2004933 2.1557772 0.6653803 6.65528 -2.239301 1.6668984 4.990224 3.6781437 -1.0170206 1.9801288 8.015067 5.2959504 4.3988504 4.119145 -3.8488414 3.266751 4.827612 3.5175893 -2.1272342 -1.5862478 -5.457663 1.5188545 1.667448 1.2511251 -2.4793775 -3.548239 1.9327083 5.283962 -7.362625 -1.9880569 -2.070936 -2.094263 -6.3281426 -1.7605916 -2.8114603 1.4929957 1.6135919 2.0170906 0.045077905 6.5850196 -0.9533806 3.0671272 2.3989403 0.013741184 1.5012456 -3.0140848 -6.200982 -4.043709 -5.9018655 -8.53241 3.329869 -2.4195025 -4.160949 1.386617 3.834731 -6.6124654 -7.5528893 6.983602 3.4177907 2.001893 3.2040389 -1.416349 3.7939718 4.484165 -2.335588 0.5872019 -1.1663427 -5.704109 -1.3152758 -4.4541492 1.040204 -5.360154 -4.5945287 0.6225442 -1.1309725 3.9858167 -0.2879293 2.492575 -3.6438036 -2.901553 7.1620283 8.545299 -3.045717 -0.5240408 2.7611692 -5.803282 -4.0654674 -13.005255 -2.016481 -4.419369 6.270247 2.695574 -5.491717 -10.222943 0.12593305 6.0089493 2.5341365 2.738411 -1.9728544 12.984585 -1.9321378 -0.18624713 -11.587792 2.5461624 -2.829547 0.5195687 6.719647	Jaconine is a pyrrolizine alkaloid that is jacoline in which the secondary hydroxy group has been replaced by a chlorine. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary amino compound, a diol and an organochlorine compound. It derives from a jacoline.
17757236	-1.7270895 2.269348 -1.2199504 -1.5424513 0.91667664 -7.0794234 -4.4528265 4.304222 -0.59749776 1.945506 5.97698 -5.831264 -0.6780623 6.9019146 4.608135 -3.898269 0.66602373 0.12134326 -8.850022 3.9707987 -5.8275795 -3.2292905 -0.20552024 -4.650428 0.7395757 -1.5089337 -1.3393457 5.33517 -4.751244 -2.341531 -2.14653 -1.7660279 2.0026126 3.3221738 -0.06948341 3.40197 0.32353917 2.9859447 -0.41961715 -1.1494383 -0.59044486 1.6668751 1.4270312 -2.2416122 -0.7456706 -1.7752686 6.959196 -3.3394325 -1.5128707 4.3636045 5.146177 1.0510057 3.9657288 3.605676 -2.0149333 0.7957143 -5.016298 -3.5982323 -3.5016737 -0.27581492 -0.7546949 -0.3869456 -2.2571542 -0.8391872 -2.5002682 1.3405495 0.9393486 0.7897322 1.0625753 1.7592698 1.9550006 -1.2462609 0.45495152 1.2584872 -3.0275214 -2.8454409 -5.9917717 7.505859 5.607079 5.9129415 1.9346056 -3.8545222 0.79530805 -0.70214474 -0.66561353 -0.8680023 -1.4305878 0.77397 6.003615 -1.5762643 -0.8551458 -4.3483143 -2.54966 1.0603759 0.65294844 0.21364179 3.7028835 -1.3290184 -3.6617873 1.4456348 -4.680482 -2.3790603 -4.9397764 -0.32588816 2.268138 1.2784766 -0.1731755 -5.42729 2.3834457 0.51011986 -6.5192704 -1.3166826 -1.1004984 -1.247763 5.1591783 -0.87158716 1.802214 -0.28950685 0.6793221 6.426149 3.8932595 -0.5983912 -4.7080917 -4.7439904 5.8735533 -4.6210384 4.458122 3.2881873 -0.73996335 1.5390286 3.1103518 0.034045566 -3.2598007 1.7814562 4.616677 2.9550717 1.2751616 -3.9851575 0.33348525 4.7295885 -2.6040182 -0.85377187 -0.84439087 2.845715 9.289618 -2.1495504 -0.83253884 2.1995602 -3.1660085 -0.85540634 6.9541006 -3.725915 -5.651852 -0.8501902 -1.3589427 0.8874894 2.4331725 -0.72032595 0.4537242 -3.8419366 -0.43321472 0.0037411316 -3.2837706 -0.5111474 5.7895784 -2.962775 6.3531284 2.348757 -3.8688586 -2.8112912 2.7001085 1.3006325 4.678683 -1.6138151 1.3567772 -1.2936704 5.0669107 1.2503163 -2.475731 0.8643632 3.5924637 2.5286148 -5.403871 -0.81619847 1.8076699 1.54425 -3.9159865 2.4136572 -0.112389095 0.37288105 5.7217107 0.08562064 0.8420851 1.0654527 -4.550222 -3.3186274 3.5886042 0.30962658 -2.4607277 -1.6091115 -1.6339755 -8.446942 2.832843 4.0573144 0.7470323 1.945085 -0.9804431 -1.0791237 4.3486238 3.826228 -3.3668256 3.188809 -0.26261985 1.4285697 3.06702 1.4469786 -0.9538552 1.5550165 -2.6853716 -2.4701538 0.011313677 -5.9612155 -6.453347 -2.463475 -3.6088324 -1.4884064 5.5221324 -0.26781708 2.376441 -2.3665195 2.004914 8.804227 2.5367606 -0.99948007 -2.7112982 -1.070139 0.3255131 1.3068163 -1.2334492 -1.8138274 1.5154867 -4.7347913 -3.1887064 -0.83823174 -0.34399134 -0.60697263 5.2194214 -0.7940815 -4.1391745 0.78133076 0.25506306 4.5867434 4.2912116 -0.9400566 -5.177665 -0.19427934 2.0956578 -3.3732388 0.7606428 -5.340346 0.32903463 -2.7410197 -1.297587 4.0746765 -4.4454627 -1.9160812 -2.6718862 1.6775833 0.16703239 5.050596 2.7951145 -2.7831352 0.3318348 8.280255 9.528882 -1.7798426 3.3907635 2.511655 2.4918458 -1.4931877 -6.7812247 -5.736285 -4.675994 6.487925 5.282896 -3.6631992 3.9107718 -1.3131822 6.557447 1.5834568 3.5151954 -0.21933013 6.3451014 -2.0865095 1.7247046 -2.6592703 -0.11667838 -0.5081928 2.4971273 3.0385826	Umbelliferone sulfate(1-) is an organosulfate oxoanion that is the conjugate base of umbelliferone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a human urinary metabolite, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate base of an umbelliferone sulfate.
4488713	-0.5350749 1.4413791 -0.9651502 -3.80457 -2.8988044 -3.4011934 0.0056435615 1.9142992 -2.1399975 3.7290053 0.61765873 -3.696197 0.7383676 0.10567716 -0.33068195 -2.2300336 2.4047546 -1.5982193 -4.0779185 0.990957 -2.2931356 -4.3555956 -2.4653788 -4.7955394 -2.0009465 -0.07239424 2.4287186 5.857822 -1.3407526 -2.9942553 -1.1836405 -2.0545373 -0.48910144 2.1670294 2.1544578 2.4947672 -1.2448921 3.9825804 0.45935905 3.7157514 -0.08340451 0.43838432 0.5327306 -1.1797175 -3.782332 -0.26259896 -0.49442512 0.8997515 -0.6009975 3.794726 3.1565394 0.35990626 2.1366124 3.3656833 3.1566818 0.17850809 0.5729302 0.14528182 0.7840375 -1.5818163 0.34564596 -3.615256 1.8790908 4.558885 -2.5466862 2.7991512 2.7029305 -0.78585386 2.9227486 0.9253341 2.342842 3.7051477 -4.4824862 0.5424811 -1.7051852 -1.2212052 -4.0727425 1.4274095 1.4795411 1.6507866 -4.8869214 -1.4472437 -1.0631279 2.8404076 3.2766612 -2.665795 0.6635462 0.9754219 3.7584944 0.40566266 -0.9181298 2.23881 1.1339897 2.9997625 -1.0416316 0.7244236 1.1609598 -1.25925 -0.6492915 -0.70534784 2.726137 -0.7960365 -3.6157308 -3.5525029 -2.7411423 0.13844585 -3.5207083 0.11683309 0.93472993 2.7259214 -1.5040486 -1.1838747 -4.9005013 0.7999703 -0.9794719 -1.5835828 0.91629833 2.4038177 1.5564239 3.787106 1.2442243 1.2733295 -0.4568697 -0.87678736 -0.17483649 -3.5511713 3.6896057 4.6457305 -1.4200623 0.99543405 4.172422 -0.073109835 -5.286741 2.7740455 3.173305 -0.76019806 -1.593047 1.2353952 9.522536 0.57580316 -3.380475 -1.0840684 -1.3190904 4.9437447 4.543972 -8.830835 -0.22503252 1.6088845 -3.8437033 1.6888021 -1.5036399 -0.9015004 -6.382149 2.8155782 2.204245 -0.3743682 3.6196043 4.803226 4.9878774 -1.4193017 -5.971309 2.0643795 0.07987659 -5.261987 -0.92946386 -2.1268537 3.5233736 3.554035 -2.9611812 1.9881114 -0.29748756 3.6792378 1.0192657 1.9118478 -1.2409728 -1.4057783 6.8429604 4.785388 -2.9158852 -4.7635746 3.237402 -1.1962819 -3.4355829 0.90677893 3.8185728 1.3159282 -5.491001 1.4319208 2.336739 2.8464372 3.9098153 5.6433 1.1415747 -2.084554 -1.2635937 -0.022728965 3.821888 2.0195055 1.7390385 0.4106029 -3.7843347 -1.0245457 1.8173314 3.173553 -1.3678119 -2.4037843 1.8803515 0.12994748 2.6954806 1.9682193 0.41113484 1.1938363 -0.020197056 -2.9190867 2.243493 -0.3341934 -2.591583 -1.7134466 4.526864 0.38783395 -0.65231204 5.769093 -3.1959367 3.471333 -6.827659 2.2917547 -1.6686893 4.0138235 -3.386222 3.1355636 0.927814 0.8739524 -2.2424538 -3.6818988 2.453646 1.3123736 2.4560127 -0.98052216 -2.4448292 -2.1348796 0.76501065 2.0292804 0.57287157 -2.1756153 0.9010789 -1.4215782 -1.0632453 -0.46367687 -2.8903863 0.2501242 3.0089793 1.5645698 -1.1919128 1.2885537 -0.44077235 -0.73781693 3.7196984 -1.9964181 0.11494009 -0.5761022 0.2473454 -4.3919735 0.17764893 -2.1246672 -0.56020427 2.896921 1.7493021 -0.13605276 2.3954477 -2.5926085 -3.4132328 -0.111655705 2.2154193 3.200283 1.7994175 0.0034075528 -2.1120832 -0.23221841 -0.14360502 -1.7018607 -6.539286 2.3360217 -0.30871817 -0.2710545 1.7434971 -1.5821685 -0.16471878 -0.6575208 3.4403634 0.34852925 5.5511794 0.22436652 2.807392 -1.5341709 -1.3622022 -5.4510612 1.4897773 0.41310707 2.9434817 3.1720822	3-isopropenyl-6-oxoheptanoic acid is a 6-oxo monocarboxylic acid that is heptanoic acid bearing isopropenyl and oxo substituents at positions 3 and 6 respectively. It derives from a heptanoic acid. It is a conjugate acid of a 3-isopropenyl-6-oxoheptanoate.
71728418	3.8569741 15.094893 8.174517 -15.781495 5.5458755 -25.83306 -4.9157257 10.866705 -2.3813114 9.401816 11.1212845 -20.193409 -5.5813656 -0.37701002 1.2285593 -10.185686 0.57654625 5.327439 -38.454674 7.3418627 -15.884164 -18.965897 -8.061873 -30.645359 -13.296758 18.973358 3.5532646 20.413017 -10.585875 -14.592549 4.9286323 -11.298042 0.580467 18.598911 28.208195 12.024741 -14.589655 35.69596 -3.714503 14.495357 -13.849875 -17.96091 -3.0441008 -2.253757 -21.796484 -0.1581605 -6.652526 12.567043 -2.3993883 30.423952 19.494204 6.423832 19.876354 10.968636 21.688875 -14.481938 0.48458546 5.846265 -0.69813055 -8.564656 -1.2520764 -28.435068 3.3403275 29.27444 9.046894 0.03259082 1.1641581 0.19774997 4.670563 -11.922838 -0.25908232 -0.6576762 -15.296333 15.922464 -4.0075307 -3.2878003 -14.638933 20.918095 0.55078954 4.787984 -20.946371 -9.0948515 -1.7536857 17.114489 8.367919 -2.2356722 14.397706 7.9208302 30.42109 -15.487648 5.5001087 12.257203 11.116562 -1.8821517 1.4545023 -6.3925214 8.507903 3.269474 10.256576 14.122229 18.669159 9.810208 -20.48153 -1.3692012 -9.000094 14.485507 3.0255876 6.7732334 9.281091 21.163153 -15.688681 16.564629 -12.135645 -6.1629233 14.99288 -10.157922 -9.104842 12.336554 21.118889 26.186789 32.228355 11.120656 -23.85293 -3.1405816 13.640179 -46.073425 26.095987 28.191133 -8.050565 18.710413 22.78925 -11.523695 -15.632414 20.218771 30.880451 -2.8378737 14.1604 2.4251926 37.526524 8.140055 -20.439167 3.1094565 6.319121 13.318896 40.10225 -35.825703 -17.402655 34.71294 -27.398046 4.207888 14.8774605 2.2551022 -19.949907 9.515866 -12.525735 12.83362 25.102758 29.22329 44.924313 -4.8641796 -33.455276 6.1760893 -17.578596 -16.12346 21.549694 2.0961118 34.37641 24.000542 -15.933464 14.927328 13.593994 27.48431 2.498912 -2.0323493 -8.150298 -0.2630437 37.844814 19.68131 -28.585947 -28.945501 -6.8676023 5.616587 -17.998428 3.416526 16.40481 6.972509 -0.4718472 -6.978731 13.94355 18.095533 10.176753 29.906134 -5.353222 3.376815 -0.20398268 9.805962 2.3986156 15.099137 13.368986 4.516609 -11.426087 -2.7145324 11.3705845 16.829863 8.577586 -17.760916 -1.6996632 0.5409898 0.042487547 6.7326245 -6.556822 -3.9894013 4.926417 -22.829079 -4.2945266 5.2604003 -15.809619 -3.210441 21.205385 -13.883941 -9.113305 10.7393675 -9.5329075 16.5088 -39.418335 -3.1147346 -19.091324 1.6749587 -9.573762 20.128399 -0.30263567 5.1358285 -8.62558 -7.3786697 -0.20120996 0.34030437 31.747135 1.05545 -20.525122 -2.7301292 -5.271545 -9.926207 6.8985686 -7.4727054 15.220542 11.224471 5.2385077 -12.321374 -10.089811 15.592866 14.546126 0.70389503 -7.188744 9.928214 9.63239 -0.46781158 12.787121 -26.7495 -20.804155 -6.0700855 -2.2255435 -16.50197 0.64915824 -9.660592 13.432669 -4.603447 8.835293 -9.680926 23.7045 -8.32214 -10.692051 -7.511958 1.7069179 4.941393 13.713276 35.831673 -9.271108 -13.103268 21.600239 -3.7425182 -9.176102 -4.420403 -4.8130484 -3.9408197 27.18029 2.6305707 -2.592189 -4.499978 23.500643 15.626089 19.722492 1.2280254 26.459244 -1.5210229 11.277322 -24.74088 9.69777 -3.7531707 15.334479 12.614102	Beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-(hexacosanoyl)sphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosylceramide where the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a human metabolite and a mouse metabolite. It derives from a hexacosanoic acid.
86290188	3.9267464 12.481208 2.944197 -5.7815094 5.654963 -16.412521 -6.5751023 10.949465 3.8597627 7.071825 8.691957 -14.943824 -2.7085454 6.2078905 2.9627202 -5.3900013 1.4335923 1.7204466 -22.632633 5.008253 -11.303685 -8.867348 -10.716434 -11.474154 -9.028607 5.9982243 -2.4883473 10.940453 -3.8235774 -11.126997 2.6613016 -1.7528517 2.037183 7.424546 14.797355 3.2192304 -2.8428326 16.10047 2.3099627 1.8459717 -8.773133 -3.637638 -2.4936028 -3.8986773 -12.445698 -0.44542807 1.0268017 3.208164 -0.0068918914 8.899082 12.790086 -0.62936056 8.842537 7.9238334 10.57138 -7.2851834 -0.09032872 -3.870601 -4.9970064 -6.39247 -0.4092739 -10.903627 3.522007 10.536258 -0.30479777 0.40053803 0.8581197 0.6926077 3.5690036 0.08587996 -0.20485969 -0.31011498 -10.8116045 5.69182 -2.346521 1.0179327 -9.372909 10.385572 3.0068588 4.246263 -6.209673 -6.0611153 0.6692512 8.4937525 0.86709076 0.64811385 10.226986 4.8230033 12.676549 -10.246241 -0.1550694 1.8504913 5.7052207 -1.878381 -2.9314775 -1.7135452 7.372649 -1.0572722 4.280519 3.1859794 5.995116 4.0655456 -11.0084 0.62701714 -2.7822194 2.4459732 5.7096114 -0.84707105 4.66367 13.710119 -8.843825 4.1755943 -7.0822306 -3.873608 11.238169 -1.9602511 -0.65505034 3.1558666 14.094297 11.050948 16.831554 0.33207628 -18.652725 -0.96318966 9.544473 -18.89312 20.142836 12.165656 -0.55830216 12.055827 9.967607 -2.3435628 -11.207387 12.598296 19.787611 1.368979 7.680228 0.2602482 18.906446 9.485399 -3.2201197 -1.5677449 2.9705987 9.000853 19.619997 -15.027061 -6.4500413 19.840439 -16.523903 2.3134913 11.247315 0.93290937 -17.515615 1.0031579 -5.8971524 5.074761 14.645332 15.000355 19.245604 -5.3139606 -11.299119 0.9150837 -14.943538 -8.436125 7.918553 -7.055793 21.799238 11.061485 -7.790724 3.4999897 6.389066 6.2694564 7.3538313 -4.318489 0.36349127 -2.0946982 14.081118 3.7478468 -3.4598093 -6.3388414 -1.3573798 1.1674029 -4.2582126 -3.7326174 11.782901 0.4375993 -2.3008134 -2.1510794 2.8753684 1.7396413 11.602291 9.732062 -1.9650478 -0.39211094 -4.709805 2.268895 -1.5712034 0.43643892 1.6933275 -0.18092786 -4.7564144 -5.319646 7.384616 10.86409 4.338275 -2.2417915 1.8068745 -4.3332872 6.0873494 7.9234166 -1.6057203 1.8521042 2.7912629 0.2727129 -1.315752 6.6685796 -2.655599 3.4985855 8.577885 -5.0621924 -3.1385894 -8.400995 -7.978141 5.309299 -17.025263 -5.1793175 -4.7442155 -4.301522 -0.9576097 0.4153458 -0.7637661 6.7912865 -3.7668085 -4.0512924 -0.633976 2.6396716 15.597448 -0.93748724 -4.4145045 -1.774192 0.5322312 -7.300671 -1.6332242 -2.6498208 7.059789 1.6027362 3.6937008 -5.3498583 -3.4651237 1.5459908 8.051976 3.4471786 1.8261595 0.5421055 2.360331 5.707764 2.1710298 -16.313051 -8.416496 -5.7266693 -2.407504 -6.634408 0.14933729 -0.45171165 5.1533785 -2.7808788 0.59861124 -2.0152986 5.4833803 -1.3296148 -2.6700447 1.5683814 6.9115953 0.3192689 12.5410385 9.170472 0.34667212 -8.638212 4.681268 0.48534882 -0.3926369 -6.1971993 -3.6875608 -2.1035924 9.06363 -4.722696 0.75576407 -7.126216 6.35112 -0.47215298 10.330083 1.5533457 11.046481 -3.7353153 4.7505975 -11.04488 1.4440715 1.4189253 2.5925186 6.1245027	Tetradecanoyl-AMP(1-) is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of tetradecanoyl-AMP; major species at pH 7.3. It is a saturated fatty acyl-AMP(1-) and a long-chain fatty acyl-AMP(1-). It is a conjugate base of a tetradecanoyl-AMP.
118797966	-2.0895543 9.24666 0.42256454 -6.354714 2.311104 -22.672977 -8.778115 3.9324398 0.31789404 3.9036987 13.835453 -14.809313 1.0773425 18.350277 13.913333 -0.8704654 9.145196 -1.4792084 -27.6261 12.295081 -7.648426 -14.29585 -0.7441234 -14.306373 -1.4192977 0.58761144 1.7880905 15.986767 -4.175531 -5.7743397 -0.42104685 -2.2506654 7.2301683 7.7121572 7.905229 5.0836887 1.0769026 6.972876 2.93544 -2.3533044 -7.9316077 4.2192435 -0.7793139 -10.030934 2.3368537 -2.4662232 11.258836 -3.6100707 1.4741061 18.029812 13.100097 0.87907517 5.8608475 5.688915 3.036448 2.7760773 -12.322231 -1.1093113 -4.377213 -1.1597282 -4.369147 -5.736035 -3.571145 4.5784316 -3.0720162 -0.5479163 2.4148128 2.8039694 -2.2176473 1.169115 7.4285398 1.3921161 -5.4170475 4.445183 -5.052474 -8.585374 -18.529446 20.635641 12.331284 12.363399 -0.4392655 -9.708114 -2.1726928 0.4598577 2.7373672 -3.3057573 1.0802826 -3.3297205 17.675879 -7.986121 -1.2002908 -12.732248 -0.18995804 1.4719794 2.922986 -1.4147695 6.7589655 0.85695 -10.789886 0.085872106 5.438114 -10.499387 -16.758343 -4.205282 11.0159645 4.007822 -1.0152404 -6.437477 5.839761 -1.7903452 -8.99354 -1.6848048 -4.2981887 -3.4250016 18.567064 -10.551669 1.0002686 2.1671276 8.001768 13.868655 10.63165 -0.67195374 -11.933627 -6.0820065 15.007521 -19.16748 11.81191 14.431104 -11.176939 4.9885764 2.7594693 2.3718967 -16.906513 3.5109718 23.465166 11.550944 -1.2314057 -10.528501 11.8379135 15.766182 -6.6562395 -1.1194849 -0.6791913 7.7934475 25.524775 -16.18403 -5.5936503 6.740436 -13.4929495 2.7154827 17.529404 -3.9192095 -24.069048 5.5707836 -5.4477654 8.393777 14.236805 5.0463386 7.08425 -14.641852 -10.789478 1.6811448 -3.426952 -5.435974 16.076677 -4.6859717 27.27805 10.008805 -6.144847 -7.478245 2.5723672 9.088602 13.472553 -3.2323737 2.5779378 -0.31885523 12.527645 3.9894664 -8.852305 4.6024523 3.7077713 -3.5207605 -19.401073 -5.661804 6.8454423 -3.8748562 -8.18009 -0.4608534 -2.4247606 1.8706679 11.852783 1.0132694 3.1978562 3.1267915 -9.409726 2.720601 9.610438 -2.8398643 -1.1568556 -2.3137171 3.4929898 -14.145325 6.2451744 7.5277724 0.96744823 -2.5196536 -3.194149 -3.1743116 9.227122 5.796066 -1.6538289 9.230452 -1.0870075 -2.3958497 4.725838 4.58886 -3.0942006 4.5149293 1.9754921 -8.677595 2.788336 -11.114259 -10.936075 0.8725743 -10.6445055 -3.9934053 5.311347 -2.4182775 3.8080525 -5.2138453 7.3290577 15.958217 5.6530876 -3.1330938 -8.450123 -1.2473284 0.41589898 1.5048063 -6.409712 -7.179823 -0.58444613 -9.279653 -6.2027955 -0.14560749 6.549838 -0.9604278 2.291815 -4.0535946 -5.0976105 3.4328752 2.4870665 12.129605 1.4176598 4.470449 -3.4360645 2.5825207 4.45248 -14.451933 -1.4818687 -7.9772773 -3.4990225 -10.281197 -7.612991 4.5166783 -11.388272 -0.73309994 3.0438406 3.093218 3.645151 6.696819 4.673874 -4.491631 -0.46654797 17.114391 17.650013 3.0532923 5.636348 6.7071695 7.154398 2.3715894 -11.800209 -11.069974 -6.3157053 9.70884 11.396485 -9.679339 5.6303744 -4.2333922 14.119054 4.818631 2.055156 -0.18238445 15.70916 -2.5786293 5.5692425 -11.360723 4.3539977 -6.470203 7.284514 6.995945	Cyanidin 3-O-{6-O-[(Z)-4-coumaroyl]-beta-D-glucoside} is an anthocyanin cation that is cyanidin substituted at position 3 by a 6-O-(Z-4 coumaryl)-beta-D-glucosyl residue. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, a polyphenol and a monosaccharide derivative. It derives from a cyanidin cation and a cis-4-coumaric acid.
3008868	-6.0770593 4.528373 -1.6892824 -8.702852 3.937529 -23.179037 -7.5516453 5.150644 0.74967223 -2.817323 19.289145 -21.117289 2.9061458 28.619204 23.782562 4.662603 12.872552 0.9966041 -30.30631 11.645747 -9.398511 -19.665653 2.167739 -13.418085 3.6269906 1.2718843 -2.584435 24.085037 -6.06882 -5.007245 3.3248627 -6.6908135 14.566199 12.102382 0.68843925 6.852053 2.5458064 6.6943374 3.5347376 -9.169836 -7.6658397 2.589548 -2.2936265 -21.60482 11.10481 -9.298088 20.740759 -12.192977 11.2935915 19.765577 13.461755 -1.1022569 10.234326 10.5605135 -0.9732478 10.634181 -24.996637 -4.249741 -7.1487994 -5.8502784 -8.043405 -8.702009 -6.606443 5.0424485 2.8433049 -10.840974 6.2675047 0.52795726 -5.040774 15.432306 13.027723 -5.898218 -0.28373504 3.8046198 -9.296484 -14.888517 -18.255009 27.22805 23.460552 15.506922 6.8442 -9.8658285 -2.754407 -3.5968378 3.5265079 -5.1110425 -3.6176863 -10.386869 29.476685 -6.3166246 -4.9050193 -18.48298 -0.73862886 -1.6831834 7.3179464 5.4609904 6.7676797 4.2229466 -13.228609 0.73823184 6.6509194 -22.850937 -22.282845 -3.0404863 10.114242 6.3950915 -1.2456262 -10.414927 9.176306 -5.3202047 -8.538054 -3.5758927 -5.0299163 1.1440558 18.1081 -10.627795 0.8500271 -9.900156 8.008766 18.62902 12.05696 0.5392469 -13.171036 -5.1098523 23.606129 -20.245071 14.737658 13.256961 -15.073389 4.0562897 1.6942447 1.0131781 -23.141573 -4.1806006 28.093239 19.59638 -5.4623294 -11.132796 9.373919 16.99065 -10.487085 -3.7894127 -4.1373534 11.682963 25.37103 -19.898489 -3.6943877 -0.38536066 -17.823395 1.6208658 19.958256 -6.1225724 -40.303852 8.18365 -9.234429 10.876391 18.238457 1.8670744 -3.0050802 -17.618938 -5.983228 1.9267877 -0.8031931 -10.468795 21.86068 -6.633843 28.186277 13.563612 -4.692323 -17.43166 -2.1448162 6.115855 17.836916 -9.44839 4.408056 -4.211426 7.0461984 1.3480979 -9.859213 12.032179 6.0664873 -4.947567 -25.059036 -13.15108 10.092973 -8.552841 -17.06572 7.091443 -1.0228503 8.19493 11.984775 -3.8578324 2.4134538 3.8805447 -18.430286 -2.998726 11.866506 -11.0030155 -4.162278 -5.6277075 6.0765653 -21.855606 10.573633 7.4988036 -5.58894 -7.908635 -7.077623 -7.1452026 10.249606 4.1964955 -6.3031344 15.334335 -0.5872525 -5.840107 9.75206 2.130652 -2.3080935 11.758845 -0.08322903 -8.415584 11.044683 -21.09181 -14.833725 -3.5477524 -15.598761 -8.699054 16.184547 -10.15681 5.804888 -11.514502 14.90413 21.730455 10.712336 -6.019396 -9.009323 -0.22151536 -7.3660207 4.905333 -1.3210135 -9.391286 2.2887187 -14.191615 -12.859806 0.2795642 8.184276 -2.9762607 6.063727 -2.9053965 -5.5608416 4.1952777 0.17881973 22.093143 10.646983 5.4667187 -10.572391 -2.742926 4.5188346 -17.015015 1.7084647 -14.572802 -0.095741615 -16.15508 -11.304647 5.6038604 -21.165668 0.612169 -0.4942783 5.513147 3.1421864 12.230938 11.545602 -11.704122 0.28964996 30.460676 21.724041 -6.2439804 13.321834 16.117435 6.4358153 -2.9650068 -25.79688 -17.326616 -16.759214 16.590094 19.303724 -16.7871 7.0092096 -1.7647431 19.745111 4.8342037 2.0424302 3.6136322 17.207067 -3.658611 5.5674067 -12.156844 6.2602663 -8.11909 8.49878 7.9309106	Dieckol is a phlorotannin isolated from a brown alga Ecklonia cava which exhibits antioxidant, hepatoprotective and anticoagulant activities. It has a role as a metabolite, a radical scavenger, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, a hepatoprotective agent and an anticoagulant. It is a phlorotannin, an aromatic ether and an oxacycle. It derives from a phloroglucinol.
131708311	-25.617973 42.90784 -3.1452448 9.614939 12.221081 -182.98103 11.166448 15.818707 77.13017 33.8935 31.013111 -48.433586 -72.12865 49.370846 71.717125 -51.22682 11.209974 -52.767284 -174.04128 98.897514 -89.26561 -95.457756 -57.72606 -46.315464 -50.785877 -0.5948147 8.333447 52.11383 -39.273464 -23.766327 -15.560813 -1.1480032 11.619404 96.25247 90.16628 30.716955 -41.411724 85.95982 2.0251698 -15.004898 -62.86046 35.697544 10.021794 32.32574 -44.45627 -7.9204855 25.643166 7.1165257 -30.511608 151.3474 45.395065 16.816446 91.415215 45.31969 75.64535 43.300323 -67.0372 70.06993 -39.824924 -31.540043 55.030773 -47.21912 -4.2230387 33.579216 -84.21111 9.845707 39.23338 34.578674 23.017189 -28.962214 27.556826 1.2730013 -49.17007 21.43598 -14.91058 -72.94598 -138.57788 106.623344 39.538803 70.178314 -33.359665 -64.79646 -32.348988 42.19639 30.555002 -32.772617 -6.670339 38.407642 66.46681 -14.826692 -3.9999678 -14.269649 -41.200058 42.80658 -12.405621 -29.150473 102.85105 -24.761036 -6.5032067 -1.6454598 5.3117332 2.379672 -112.466774 17.778896 62.2421 22.852348 -38.20579 -29.578638 18.819561 28.256138 -117.20785 42.15166 35.842094 -24.29542 81.254524 -41.567757 -11.946125 51.690224 48.10045 102.53113 86.58075 23.67671 -89.54408 -81.86496 77.54501 -113.30121 138.06908 27.300955 -75.34412 57.856888 15.133057 3.6253867 -59.751633 122.37845 124.19279 22.579771 71.45407 -43.41983 87.89849 89.20626 -70.64068 -15.563646 17.287113 14.1880865 175.32591 -42.764664 -70.23484 110.24287 -57.976845 -0.5817625 79.83647 -17.205832 -1.1496946 -15.526722 1.3687608 52.18248 120.31858 35.58647 116.537834 -14.674207 -108.65687 5.822383 -81.38802 38.846447 34.00903 -31.97234 182.96579 38.56036 -101.50624 -27.96066 85.96485 74.0763 70.893005 -9.959788 -24.445623 22.549484 114.28934 108.87612 -23.386486 -19.184446 -63.144512 70.48183 -78.46657 7.340537 23.108604 17.798265 15.3806305 -40.111008 43.0204 0.10053902 63.174904 58.03994 56.582836 67.50767 2.3063586 4.783289 59.366394 9.913685 -1.9949335 -1.8995138 -31.411688 -66.94731 79.10526 117.025345 43.88621 25.522974 -11.577031 19.724813 12.38475 86.07141 -21.280624 -19.047146 -58.347965 -17.638647 0.7043662 51.48608 -8.878996 -33.40348 1.3038707 -44.93611 -50.64702 -13.316598 -44.616 65.369194 -20.411463 -92.95263 -55.008408 60.156033 43.264168 46.211464 1.4701551 69.5571 18.925503 22.671947 -12.14019 13.542348 88.625595 -0.80995685 -120.18957 -47.853035 -16.51476 -19.722317 -12.591971 1.2941848 20.978987 12.863732 60.090473 -73.648834 -37.741825 -30.991386 16.276611 40.466537 -24.554443 38.332382 -1.2883282 46.504086 11.542193 -103.045395 -26.663507 23.493889 -28.997244 -45.31737 37.925304 5.2757425 2.407763 -66.19288 37.186104 51.48459 48.6692 16.31779 11.206215 -13.132217 7.271605 54.58621 124.81917 64.897354 -8.408091 -57.35135 73.08967 15.002323 -30.39119 -27.983162 9.684214 45.745716 112.46265 -92.05186 2.3384252 -28.714663 112.20805 29.094992 85.167984 -82.524765 130.83412 -25.372211 9.234244 -94.53289 -29.795378 -36.791092 90.86193 29.071714	HP_dp14_0001 is a heparin tetradecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin tetradecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.
130470	1.4501891 13.946491 1.1431344 -2.3240638 -2.1948948 -14.248471 -2.2791586 5.1606727 0.30693886 3.4620922 8.49751 -8.820359 -2.5649283 5.0214443 -0.06676651 0.11192636 0.7467823 -0.6950628 -16.950201 8.554091 -9.994674 -10.381508 -6.919231 -5.7021704 -8.129573 4.3880205 1.5796976 6.889511 -3.9720044 -8.147842 -0.41917345 -2.2947316 -0.49329352 6.039966 8.688482 6.473175 -0.50647867 7.167309 -5.107485 2.2815597 -7.0419383 1.4425552 -3.9062014 -4.732914 -7.493311 2.9215 2.8492928 1.5650408 -3.1651604 4.025686 9.048191 1.3245484 3.4156344 3.8500886 8.293121 -0.90189236 1.5633223 2.973498 -5.1307583 -5.500016 0.7953027 -8.571486 8.320685 10.610187 -1.9021534 0.7500429 3.6429894 -0.12310213 0.74843836 2.4795582 1.9804478 8.127032 -8.567916 3.5144832 -2.1868231 0.8249022 -7.713729 3.6319785 1.2910774 5.416422 -3.0346253 -5.5771446 -0.5735192 1.5286344 -0.2458467 -5.7098727 8.510261 4.966108 10.286237 -1.0936198 -2.4818192 -4.696514 2.486378 0.87545586 0.05684989 5.993688 6.297431 -0.98282295 0.3959388 1.4260697 8.353762 3.682045 -7.888343 -6.4614654 -1.0199506 -6.497086 -3.6054769 4.6620607 2.0016847 4.5577955 -4.4399405 -6.8463016 -5.046661 0.3236131 6.14261 -1.9081249 -4.2414494 1.3222986 4.127378 4.6774755 5.354139 3.5475547 -14.701491 1.1374273 2.7770286 -5.305813 9.569561 11.53748 -3.476737 5.23085 5.834546 5.0798235 -8.306934 6.6179085 12.479166 -3.0737953 3.4298925 -0.6156085 13.4877205 2.347595 -2.304514 -0.9839859 -1.6159539 5.8380127 11.846045 -12.14793 -1.4418707 8.616627 -4.7488394 2.8348453 5.603762 1.0689255 -12.5075035 0.7986091 1.446315 5.207934 9.510005 9.514667 9.890447 -3.8158178 -6.8849163 1.3742408 -7.48549 -4.02179 2.7262669 -1.8034124 13.92212 -0.6254748 -4.5211153 2.0161273 2.4636135 9.468412 5.678365 -3.9833453 -4.961301 -0.25047192 14.324449 8.451802 -0.54848814 -6.790551 -3.270236 -1.1366549 -7.7353663 1.5603986 5.5491486 1.015204 2.9784164 -1.7408466 4.1292257 1.8532119 4.281124 8.731434 4.1129875 -4.1580396 1.0528566 4.8945866 4.8639727 1.3349721 -5.1444974 -3.2929835 -5.515505 0.61732495 7.4911885 3.732728 7.068707 1.9619645 -1.8970038 1.9038188 5.384964 4.768178 6.7171507 -1.836576 -1.4539034 1.7569067 -1.4506253 3.9968555 -4.2539115 4.135897 10.16482 -2.2165935 -5.348486 -0.51863974 -0.0027773157 5.3331056 -7.268148 -3.7293742 -4.4041357 3.7659824 -5.143685 3.7343092 1.2167928 5.4936957 -3.5550363 1.6669255 1.7571923 -5.8988733 4.8081007 -2.495507 -5.465729 -4.6515017 -0.14970666 0.9478939 1.7670344 -2.5336592 10.465891 0.20198268 -5.2376146 -2.5487583 1.0657998 1.8248496 5.373565 2.323945 0.17363814 4.599163 -0.15774818 0.28887618 0.74778676 -6.4555883 -1.9703445 4.4569616 2.2464676 -4.2597666 -0.35137412 -1.9514185 3.4744437 -0.30395573 5.0962915 -1.8965826 4.3304667 -7.660839 2.5240142 1.0936997 -1.8442892 -6.001629 11.8421335 11.1060915 -3.223579 -10.564179 0.7957272 1.8727373 3.12506 -2.517178 -2.9715877 1.8296568 9.170103 -5.07079 -0.8157801 0.29694057 6.136485 1.360058 4.504238 -4.32608 8.004668 -9.3492565 -1.1159459 -6.8606772 -6.3447785 4.074072 6.692711 5.8253617	D-glycero-D-altro-octulose-1,8-bisphosphate is a ketooctose derivative that is D-glycero-D-altro-octulose carrying two phosphate substituents at positions 1 and 8. It is a ketooctose derivative and a ketose phosphate.
46878432	4.241809 6.711563 3.480516 -6.563795 2.024626 -7.5241404 -3.1183977 6.921353 -4.2879176 4.139542 8.39716 -9.34047 -0.52723265 -1.6560373 -1.9029355 -4.5555215 -3.7028646 4.2631145 -9.607715 0.4142551 -9.118607 -5.760064 -3.1065 -11.439497 -4.3212786 8.011989 0.34539476 6.82817 -5.6936507 -6.112713 0.34697527 -5.566306 -1.7337955 5.7632465 8.086193 5.8095255 -4.001909 12.535513 -3.255599 5.4480133 -4.57224 -9.182627 -1.7633333 -3.397361 -9.175139 1.986208 -0.19310337 2.5531886 -1.8570641 5.202643 10.05004 1.965965 6.5783076 5.3011694 6.155609 -7.13502 2.7282996 -1.8285892 -2.4394047 -3.6629179 -0.61880577 -10.717405 2.9293773 11.8976145 5.77909 1.0229161 0.63250417 -2.0699408 3.256579 -2.1919684 -0.46457714 -0.12549996 -5.4410944 4.7755184 -2.6554015 1.3330562 -3.1760952 5.1701007 1.0621943 2.0607796 -6.0696588 -3.4417205 0.46458787 5.0185595 1.4128555 -1.9739553 7.547168 4.748316 11.401667 -3.1343791 1.773044 4.5399027 4.696466 -2.8361993 -1.2682493 1.9063016 3.449299 -0.1055085 5.0471582 6.372215 6.7978687 6.0444403 -5.415214 -1.9639384 -8.135732 2.0130475 1.1214697 1.7258089 3.9715457 8.6134205 -5.9269238 1.926679 -7.024294 -0.5170123 5.284813 -0.22907758 -2.4506068 1.4132303 7.689025 7.6671696 12.586911 3.7192287 -11.700621 0.00934035 3.4607763 -13.019326 8.165411 11.930993 1.1942644 5.486851 10.491796 -4.4346075 -5.010131 4.5428843 7.4508185 -2.0982466 6.2246556 1.7532023 13.699145 -1.242398 -5.2261677 0.24330413 0.7292063 6.276007 11.728424 -13.7276535 -2.2078452 11.952688 -6.9773498 2.0965939 4.025179 1.6823056 -9.057481 0.8309074 -3.0250714 4.125728 6.724177 11.185762 12.825512 -0.09776218 -8.249687 3.172392 -6.6564302 -7.4911847 7.0916777 -0.852855 6.7857003 6.528081 -6.5308414 7.3269224 4.572477 10.578382 -0.286373 -1.8779473 -3.068478 -1.5997847 14.4725895 5.877472 -7.34227 -13.437405 0.12860216 2.3510702 -5.1555467 0.6282994 5.985307 2.8477821 -0.1481916 0.16260539 6.62068 8.443308 2.247932 14.007842 -3.0374088 -0.98126245 -2.774878 1.8585511 0.79585433 5.371418 2.2175138 0.9962158 -7.952008 -0.7286847 4.9369483 4.6596627 3.615676 -5.0719695 0.21101913 0.8418124 2.00087 2.7383554 -2.7907767 -2.1948326 3.0206833 -6.630663 -2.1504428 -0.2658714 -5.594033 0.3998283 10.282827 -3.1917841 -4.038854 3.4249346 -3.6881468 4.4506726 -15.959722 -0.8095041 -4.9690957 -0.59879154 -6.9708886 7.3005056 -1.1581752 3.927004 -4.878973 -2.9937057 2.740841 -2.0867982 11.114347 -0.77561444 -3.393145 0.8774085 0.6499113 -2.633944 3.0975523 -4.3501325 6.7277794 3.1889029 0.046588987 -1.5186493 -2.9940104 6.6165366 5.607935 -0.62480736 0.3423382 2.907372 1.4355261 -2.0760832 4.221327 -9.179047 -5.2891054 -2.4716036 2.6567664 -3.8133605 0.84239054 -4.513276 6.765062 -0.26133913 1.1049597 -5.9027367 8.543219 -3.5031738 -3.5468524 -1.9487668 1.4254925 -0.80866724 4.984172 10.506297 -2.274715 -7.0363917 5.760618 -2.4308782 -1.6323708 -2.8828444 -5.212378 -2.0460818 9.987569 1.5785311 0.576066 -0.84409636 6.026634 4.4594026 9.1273 2.9655957 6.124253 -3.3172038 3.1492908 -7.5712175 1.4659122 1.2099233 4.9950075 5.945076	Sphinganine 1-phosphate(1-) is the anion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of sphinganine 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sphinganine 1-phosphate.
12001831	3.6219969 3.9204364 -1.4537606 -1.7376486 -4.8508587 -4.402583 -0.87745875 1.0445651 -0.108103156 3.4560664 2.8857234 -1.338453 0.40190142 1.6191981 -1.9740766 -2.4975138 2.52654 0.3599954 -2.762978 3.2676775 -3.659366 -4.5952396 -3.7904243 -3.4087787 -2.0177705 0.088273585 1.7831473 4.993691 -1.5593345 -2.9535162 -1.7448076 -2.2986104 0.8910346 3.7763922 3.9748416 1.3544459 -0.25064942 1.9571407 -0.9330962 2.5522916 -1.6143675 1.3892834 3.2488203 -1.0940744 -0.541805 -0.28453618 1.9779435 -1.9622557 -2.2975671 0.41668636 5.243648 -0.96720815 2.1015596 3.7485807 0.22615805 1.8683788 0.7888272 -2.3276825 -2.1907861 0.11030522 0.83239824 -0.1834318 -2.7343273 2.1348176 -1.2608807 1.3807654 1.7936788 2.6819282 0.49944717 -0.41865367 1.3059264 3.4017565 -2.7336597 -2.837113 -0.6473382 -3.369317 -3.9853253 3.0042713 2.588259 2.3653927 -1.884212 -4.320703 -0.80288273 2.105239 1.6820424 -2.2620194 -1.1070923 -0.26682013 3.732514 -2.365035 0.19722934 0.2884103 -2.2081308 1.8824272 -3.4814034 2.6890898 0.99035317 -0.9166104 -1.5167942 -0.7623048 1.5977077 -5.6847258 -4.4982953 -2.0308208 1.344941 0.545628 -1.9733715 -3.15288 -1.701242 2.806819 -2.2867255 -0.86316854 -1.1621934 -0.76964706 4.127483 -1.5857759 1.3802302 -0.49875307 2.9142697 3.0318916 3.2872286 -1.7447534 -2.4439478 -2.449654 3.4714303 -4.479305 5.791698 3.361664 -0.2872598 2.7281632 4.484092 -0.12644118 -5.8516374 2.597104 6.7283297 2.4112954 3.8431425 1.3889111 4.3461485 5.055542 -0.93517566 -0.4614747 -1.4829435 4.5253053 3.1285534 -2.8401124 -2.3968675 3.1956182 0.2720947 0.85003805 0.13555828 -0.5201603 -5.1721373 -0.8064811 0.456923 -2.0756712 4.0624065 0.4437339 0.30297115 -2.4333797 -5.1977696 1.9555149 -2.7839794 -2.0084994 -0.6367028 -5.052445 5.524512 2.8935187 -4.3585663 -0.4617793 -0.9703142 2.060975 2.118965 0.6357739 -0.42423114 -1.4513037 1.8065383 3.9233916 1.0238421 0.93254566 2.92665 0.39615098 -4.6586585 -0.065841064 -0.21173522 -2.4415784 -3.1023457 2.2545197 0.48196673 1.3381857 2.655795 4.165923 2.1159494 0.15046844 -3.3124774 1.0850899 4.6607533 0.43360874 -0.5508541 0.27631783 -1.3215182 -3.498022 1.9985646 5.144557 0.7089442 1.9762611 1.9172215 -0.44191068 1.784415 2.8100846 -0.28134498 1.104244 1.2305145 -0.5017679 4.2388964 0.1859139 -2.0840056 -2.6475384 -0.47964147 1.1443175 1.6169049 -1.8204305 -2.4777706 1.6302183 -4.1449857 -1.7373025 1.867908 -0.1647557 -2.038495 -1.2651595 1.3848007 2.4196894 1.3783473 -1.1474464 0.5712923 0.41415045 0.77188957 -0.7793117 0.26485536 -1.8596641 1.1688771 -3.761267 -4.0937457 -0.19671616 0.13641636 -2.193777 2.266912 2.9958696 -1.0170481 -1.8904641 3.7149818 2.0991304 -0.47589767 0.7417519 -1.2073213 0.56528294 4.183546 -3.5394871 1.2663203 -1.5806446 -0.73316044 -2.1391895 -2.111495 -0.015229225 -3.9717355 -0.12749194 0.6150221 -0.31570914 3.291156 0.04441586 0.97272676 0.3526744 2.8836827 6.3989754 2.490631 -0.9697754 2.4258757 -0.44666684 -1.9341172 -2.2600825 -6.1606627 -2.005585 -2.8899415 0.6519418 2.3861892 -3.7763062 -1.0880123 -0.6050353 4.554342 1.8883202 4.1667876 -0.40295905 5.1943216 -1.3544393 -0.8016184 -5.9459796 1.0532879 -1.3589323 2.8629177 3.6095796	Prohexadione-calcium is a calcium salt containing equal numbers of prohexadione(2-) and Ca(2+) ions. A plant growth regulator, it is used as an anti-lodging agent in small-grain cereals. It has a role as a plant growth regulator, an agrochemical and a gibberellin biosynthesis inhibitor. It contains a prohexadione(2-).
6455355	8.274526 8.280982 -3.366714 -4.875552 -7.304203 -6.193791 -6.914121 -2.0661857 -2.3573892 7.664532 9.160608 -9.392538 -0.4733666 14.636635 2.78573 1.193542 9.64472 -2.7699068 -10.195304 7.317447 -9.463241 -7.7414646 -8.504682 -2.6484017 -11.779729 2.9675565 1.586215 19.602129 -0.7438353 -6.153058 2.7329073 1.0546871 -3.7179322 7.9616084 16.232725 1.4860445 -1.1390098 1.7925022 -6.622636 1.5618911 -4.824251 -0.5885401 10.937279 -1.5773146 -3.6542115 -3.6175666 4.651009 -2.061638 -2.505642 5.5636263 7.723449 -3.1965988 4.194823 0.13009004 1.5916197 6.5669947 2.3486192 6.928729 -0.69412804 -2.5897126 4.057815 -10.0006895 -2.6913574 12.995843 -3.4793 -1.7096012 4.2278223 6.33096 2.339444 -6.6890335 -4.5886474 5.6916356 -7.603927 -3.545439 3.9937756 -4.7697835 -4.562649 13.236887 5.3752055 6.3881435 -3.816015 0.18692438 -0.83323705 11.126547 3.8252661 -8.476277 2.646756 -7.0088663 17.56819 -7.338684 3.9068184 -4.4416246 -3.9954114 1.2310184 -3.2209094 8.764556 -3.0520115 3.6527863 -6.326038 -1.4661788 2.5128016 -11.619122 -7.3204904 0.26997837 6.171735 3.7939653 -10.955535 -5.716111 -5.98821 8.661368 -9.768446 0.0011699498 0.5466888 -1.4614899 5.8929543 -5.648655 -2.9616652 1.022019 6.701792 10.531124 4.619301 3.8622983 -2.8497946 0.27133712 8.537033 -13.347132 12.479357 6.9624515 -5.8894196 6.037187 6.4832673 0.5978247 -11.606127 0.7333623 7.539179 0.9893833 4.408905 4.4576917 9.691588 6.199239 -6.7575088 1.1013714 0.46094677 6.477256 -0.5717418 -7.0762234 -7.350269 5.2614684 -4.1241474 -1.6468989 -6.601222 -4.4258933 -10.003582 5.4730954 4.932697 -6.315017 2.357116 5.5908675 6.467912 -5.0383177 -4.8377132 3.6145117 -5.091596 -6.2394223 -12.026012 -1.0949702 7.16716 2.585496 -2.1760569 -2.8700964 -4.036914 7.104533 -0.96501327 2.653944 -5.1214275 -4.1471868 -0.51751435 9.215824 -4.1123953 -0.3433009 -1.3917184 6.0720367 -7.3476925 0.4847063 6.5941653 1.0039003 -3.1637073 0.6783286 2.1992803 5.804864 7.9787045 8.412064 6.5139375 -10.366706 3.9943845 1.6154424 8.384193 0.04218526 3.6716907 4.0158396 6.5794077 3.5546427 6.3500023 6.4693055 4.5734916 5.529325 4.038848 -3.307579 2.6529288 3.4981349 1.9066858 -2.891759 -5.527603 -4.5849543 2.016208 3.7828166 3.078466 -4.4380784 -1.451322 1.7305433 5.1075854 -6.8462486 -3.6102273 -0.09345857 -1.5001063 -6.169651 -4.3232718 1.070717 -1.8511195 7.675527 1.2769777 -0.399541 5.557595 -2.178608 6.4339066 1.2273657 3.575683 0.06429411 -0.8108094 -10.506668 -9.324203 -1.19151 -2.6175344 1.4212502 -5.3230486 1.921605 -2.7889566 4.2774405 -4.039097 -4.9074893 3.487319 1.867609 -0.3655763 3.0683525 0.112744875 5.822831 6.265524 -1.4031951 0.3059197 2.447115 -5.9505696 2.8396418 -6.627466 1.4945223 -5.6765766 -1.6114256 4.4627295 -1.6052456 6.0230575 -0.020438202 -1.3328229 -3.9804628 -5.3187823 7.7207203 7.932425 -0.8142014 1.1850107 0.872614 -2.1262033 -9.113331 -11.854321 -0.68713045 -0.100820206 4.325494 2.472179 -6.386362 -13.538207 -1.5261576 10.782527 4.5943713 3.3662868 0.010887764 12.222656 -2.191746 -5.938355 -13.097258 -0.8418715 -2.4212534 -0.726827 4.552221	(3beta,5alpha)-ergosta-8,22-dien-3-ol is a 3beta-sterol consisting of an ergostane skeleton with double bonds at positions 8(9) and 22. It is an ergostanoid and a 3beta-sterol. It derives from a hydride of a 5alpha-ergostane.
58071245	0.33764157 4.2898045 -0.14546832 -6.0678043 3.72072 -1.0453222 -1.7940187 4.608938 -2.9256926 2.7107358 2.0813177 -4.221287 -1.405558 -2.5363803 -2.1184485 -4.298105 0.5111173 2.0602415 -8.446761 2.070119 -5.4325466 -4.9177217 -3.3762841 -10.75763 -2.9559486 5.398172 1.9370967 8.472548 -5.6260304 -5.004404 -1.0788491 -2.4566796 0.647709 7.008151 4.5255537 3.6289706 -1.8854325 13.530191 -3.0908673 4.324408 -4.3617353 -3.9912012 -1.0113932 -1.8750763 -9.394431 -0.008685678 0.06684248 1.1229211 -1.5686035 6.7776265 4.4988375 0.24645092 3.6636565 2.0672998 2.4367094 -3.6201496 2.0707047 -1.3838308 0.35077587 -5.0139985 -1.3530505 -4.338577 4.6108284 6.770304 1.5614504 0.52471393 2.3813107 -3.312593 2.7357872 2.2453194 1.7441038 3.5455778 -3.9088743 4.0746913 -3.4151216 0.724495 -3.7160113 4.8594356 1.2929817 2.4332168 -6.688978 -4.6935267 -1.5718935 1.5682977 1.5020685 -1.9577788 -0.29076642 5.6273284 13.222749 -2.389673 -1.8569459 3.8190253 1.8414941 2.3525977 -1.9898727 -2.0924253 1.83306 -4.2917833 3.3070452 5.4186277 3.8642375 3.5566533 -3.1321566 -3.8230247 -4.659585 1.558043 1.8577906 -3.0201008 1.3082093 10.998283 -8.196349 1.7212491 -8.82889 1.5628651 2.9815087 -1.4192756 -0.2689339 1.5305278 -0.38529038 8.975657 6.944968 0.7356448 -7.881286 -1.0862066 1.8185545 -13.348916 10.688724 6.728125 -0.46533114 7.1136217 10.902279 -6.622001 -3.3237202 8.164959 6.121507 1.5377315 -0.6759494 1.7893977 13.96787 2.7517872 -4.602511 1.7203209 0.6573361 5.168789 8.918914 -12.822891 -4.434062 11.493672 -9.144417 2.8180299 4.658786 2.3927608 -1.3081446 1.189325 -5.330705 4.6256323 9.020309 9.285551 11.879243 -2.864414 -10.630203 -1.3523166 -7.0439467 -5.01329 7.445483 -3.3833141 7.0327907 5.4812355 -6.629289 5.828316 5.4442487 5.128417 1.7862824 -2.9143376 -0.81949806 -3.500206 12.696833 5.458742 -9.48079 -10.674801 2.6027389 -0.8786302 -5.1005907 0.014944203 5.8684654 5.5479503 -0.9534085 1.5954838 1.957913 4.452532 5.588558 9.048908 -1.2039891 -0.020598693 -3.0505917 -0.057501554 0.103172585 5.555688 2.8574307 0.3452989 -9.357084 -1.9092131 2.8813179 6.306274 0.8971823 -4.1203256 -1.149833 1.9784743 -1.8731402 3.7875075 -4.138165 -2.2942014 1.3007091 -8.072002 1.6383903 1.6037935 -6.922138 -0.18471669 4.7194667 1.4016917 0.68740445 6.1731195 -5.255887 4.4973154 -13.003394 -0.66106766 -2.47692 2.6075056 -2.792109 1.7204195 -0.5071025 2.003353 -6.162938 -4.917531 0.3961629 3.3410602 9.531623 1.2327678 -3.003838 1.1218013 4.8578773 1.2702471 1.5926255 -2.0544286 4.5713854 -2.3010519 3.567954 -1.905565 -2.596761 4.221155 5.985024 0.15073673 2.760191 -0.3133069 -1.9017773 -1.8583243 5.576975 -8.984608 -1.3547282 -4.023975 2.5691452 -6.2876916 -0.19999856 -3.8265576 8.513682 -1.0050032 1.4666811 -0.74337447 2.8830357 -4.899955 -4.578175 0.72857785 6.972195 0.7932661 6.9433446 7.3797245 -4.038987 -7.7233386 0.82976264 -0.09665722 -2.8024473 -2.639162 -1.9799833 -4.7356515 8.770545 -0.5104322 1.7817425 -0.90387887 5.4380198 1.2031341 5.318901 0.62017775 6.360789 -0.12852387 6.0941133 -7.620025 1.95187 1.865294 3.8245814 5.3231516	1-amino-15-oxo-4,7,10-trioxa-14-azaoctadecan-18-oic acid is a polyether that is 4,7,10-trioxatridecane substituted at positions 1 and 13 by an amino group and a 3-carboxypropanamido group respectively. Flexible and hydrophilic, it is used as an extended linker in solid-phase immunoassays. It is a polyether, a monocarboxylic acid, a secondary carboxamide and a primary amino compound.
61253	0.7162884 3.056695 -0.31844777 -4.6226683 0.97607267 -5.327991 -2.8850179 3.4940994 -1.6432259 2.15191 6.265296 -6.495574 1.5996686 2.911576 3.1094291 -0.5233553 3.2302551 2.6347718 -9.29442 1.5100888 -3.255222 -4.898295 1.8342352 -7.693932 0.49359226 1.2597476 0.11751304 7.758149 -4.015806 -3.4338884 0.20366627 -3.1549134 1.436956 4.6178083 2.5955377 3.7060142 -1.3983102 6.804268 -0.09575691 1.8974999 -2.336384 -2.0608625 -0.91151124 -5.4153423 -2.0033484 -1.2496682 2.7134671 -0.25862464 1.299944 7.369132 5.8279696 1.1363363 3.331239 3.9926229 1.1460743 -1.3865753 -3.5521352 -2.4946074 -0.7232751 -1.6080425 -2.2442782 -6.1881943 -0.05717864 5.601288 2.2308948 -0.616858 0.87991333 -0.43475366 0.71896976 3.095759 2.0114892 -2.0124671 -2.5374908 3.1556902 -2.7242754 -2.5450208 -4.6650615 6.8434205 4.3312035 4.0437956 -2.1138046 -3.3602197 -0.62212324 2.2819405 1.0711081 -1.3766849 0.2142847 0.3237626 10.210525 -3.4885552 0.49286184 0.02209121 1.2590272 0.6329081 1.7586867 0.40727398 2.3587508 -0.51229477 -0.36245692 2.498363 2.7701857 -1.9850738 -5.6984997 -1.3421738 -1.2137511 2.1007102 -0.04946564 -2.2528536 1.5814342 2.5558865 -3.6271977 0.9359439 -4.1212916 0.15912622 4.3168454 -1.9164896 0.29964975 0.6563026 2.8100207 6.733442 6.028006 0.9384373 -5.6040516 -2.3272889 4.897025 -8.235023 5.522858 5.945029 -1.1718249 3.9292152 5.257589 -2.1696894 -6.341435 1.9886981 7.169449 3.4786193 0.07037419 -0.49085072 7.857899 4.202608 -4.9724903 -0.4240827 -1.9066689 3.144057 8.411378 -9.7197485 -3.3117762 4.5795817 -6.2532063 2.0130672 5.349533 -0.5499242 -9.028156 2.786879 -3.8925514 3.86254 6.282352 4.843876 5.264172 -3.6994658 -5.8130813 0.60085285 -2.7744412 -4.3817654 6.8332777 -2.066156 8.798779 5.976599 -4.3479257 0.17035615 2.2813425 5.1854615 2.6767762 -0.095985144 -0.4471572 -0.55477667 7.2840853 3.6332083 -6.7363453 -3.4249344 2.2720785 -1.0776807 -7.198355 -1.2321312 4.6051764 0.14753367 -3.5856476 2.3564737 1.0097885 4.9842267 3.25328 5.0265627 -0.20665358 0.77603185 -4.1914916 -0.0043068975 3.420158 1.5884644 1.2097741 -0.29749167 -2.890964 -4.78311 2.6498766 3.9220815 -0.9147914 -3.3856034 0.44278893 0.0682601 2.0256298 2.42356 -3.2118506 1.9202251 2.0931425 -5.0464554 1.8041657 0.14654304 -3.830018 0.9003886 3.8474314 -2.5236344 0.29612675 -0.27374214 -5.0432897 2.122911 -10.036656 -0.09747939 0.593015 -0.69202435 -1.5200655 -0.49008065 3.017462 4.7900915 -1.5195684 -2.8176136 -2.1176105 1.630631 3.3938382 0.62527573 -1.8653626 -1.3895833 0.6435834 -2.757773 -0.37045005 -0.39333877 2.1903794 -0.09506636 2.6408124 -0.5415286 -1.8441681 3.9198005 3.4088874 3.0561006 0.9351477 0.92651093 -1.503546 -1.6085889 2.3017497 -6.008978 -1.2963428 -3.6579769 1.0586565 -4.7335725 -3.2329094 -1.4784935 -0.58071727 0.051065043 -0.12038084 -1.5878125 3.2765965 0.87970173 0.10378361 -3.3564322 1.3283485 6.7433968 4.1441483 2.295993 0.13514946 0.20548251 3.7340186 -1.1131816 -6.144024 -3.6833925 -3.501908 1.1740111 6.7959275 -1.6944486 3.0520961 -1.5512927 5.149142 2.67746 3.787035 1.9794996 5.6679063 -0.74170434 2.8122575 -5.6121736 3.8589718 -2.3293695 3.3683155 4.0646696	Octyl gallate is a gallate ester obtained by condensation of the carboxy group of gallic acid with the hydroxy group of octanol. It has a role as a food antioxidant, a plant metabolite and a hypoglycemic agent.
5281766	2.2302299 6.5086403 0.24784598 -4.277994 -2.8536942 -11.547045 -2.538785 1.2483811 0.65023327 4.593359 7.3614845 -5.080229 0.3016891 5.2184997 3.9096239 1.1034464 6.66001 -1.3380326 -12.475105 7.52859 -3.1153812 -9.972953 -3.5399678 -5.658007 -3.1381633 -0.2807928 3.979132 9.0067005 -1.609526 -4.027709 0.09891307 -3.2951026 1.3240216 5.1337047 7.342602 2.5219584 0.754451 5.515882 -0.1377565 1.3534563 -6.0338984 5.236211 4.4236736 -2.7786868 -0.7279967 0.36000404 2.8375185 0.07063971 -3.5332966 6.003961 7.4086246 -0.99913955 1.4731641 1.7652959 1.819364 2.7803376 -4.331711 4.6954403 -1.4587528 -0.4228186 2.085942 -1.8425732 -1.3992003 6.876612 -4.5082083 0.1381954 2.0926871 1.1846732 0.42788613 -3.0858786 1.8057458 1.9256723 -6.1771107 1.7066325 -0.2800284 -3.5775795 -8.644257 8.954009 5.369731 7.037148 -2.9508662 -5.556923 -1.3008673 2.896257 1.882005 -4.371829 -1.0711014 -1.7933774 6.933367 -2.3332548 1.0703957 -3.8039026 -0.4352723 2.9209518 -1.3087286 0.58160037 3.635754 -1.5158494 -7.5085907 -2.6386437 3.5273113 -3.8904655 -7.9702716 -2.5482433 5.019604 3.069379 -3.3286996 -4.7260027 0.5594071 3.0849776 -3.9632256 -0.683237 -0.36910903 -1.9084958 9.761232 -4.900487 0.53474975 4.4328427 3.9552982 5.6207337 2.222838 -0.17539613 -4.4796515 -3.517605 6.9241953 -8.810396 5.180984 7.3650784 -5.181435 3.78964 0.7000937 1.7867208 -11.945502 3.6714804 11.005638 3.7161455 0.92080367 -4.2325287 8.504933 7.9333363 -1.512038 0.90859985 -0.46836668 2.8453627 10.44159 -9.534467 -5.6892343 5.9851656 -3.998665 1.3455834 3.969297 0.5558021 -9.374408 1.938855 0.99678195 3.1586823 7.3709326 3.8147063 6.3355923 -6.1705346 -7.9608397 -0.29046965 -2.3545885 -0.60941356 1.9826598 -2.5189202 14.507305 6.4783077 -8.05985 -3.9721234 1.7326306 6.0923405 6.0638733 0.072701156 -0.2698363 0.14130148 7.9794354 4.5662556 -4.35917 1.5960191 1.1333815 -2.2915654 -10.85447 0.30389112 2.5465517 -0.7348809 -5.0486174 -1.5829463 -0.94622034 -0.43684605 7.7440596 3.2857387 3.6703248 -1.4280698 -0.49262783 3.7874725 8.6503 0.014650494 1.6888225 1.2392936 0.51050425 -2.8064473 3.4190977 5.6425705 2.6221192 -0.54104435 2.728906 -1.9878 6.1701155 4.801658 1.7612464 2.4444134 -1.1596038 -2.4874628 4.1480365 2.066126 -1.7667369 -2.4530613 1.7378277 -1.6665102 1.0428103 -1.3936682 -6.6791835 2.8264604 -6.0046234 -1.3300097 -1.1637464 3.7329066 1.3867974 1.0964832 4.4498568 6.7382426 1.1220386 -1.1437018 -3.0733013 0.15478097 0.57039565 -0.48877388 -5.5711384 -6.5318513 -1.2672335 -1.0590832 -2.2482388 1.3429077 1.6211815 -1.9456158 -2.0336258 0.26766545 -3.8642058 -0.0054295585 3.8226144 3.776585 -2.4345293 2.489947 -0.57865626 1.5486883 2.8493214 -5.1344275 -0.37153095 -1.6147941 -4.0733414 -5.292019 -3.8464572 -0.17386141 -4.0819135 -0.902997 4.2531104 1.0568275 4.0794034 -0.5725202 1.648585 -0.32479608 -0.81317186 6.4260855 6.18429 1.6952091 0.047411468 1.5062859 0.95792145 0.21251574 -6.2179112 -2.9991934 -1.8740991 3.8039317 2.4202693 -5.204202 0.9476804 -2.1746352 5.4025846 2.2330916 3.2060585 -4.785406 9.807833 -0.20274131 -0.68960184 -9.29507 1.7986808 -3.308128 5.2173905 5.0291176	4-p-coumaroylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 4-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a 4-coumaric acid.
12304273	1.8672079 2.307672 -3.018392 -3.4310985 -3.565031 -2.0312083 -4.5214005 0.7460898 -1.0780705 4.01421 2.5302176 -4.713398 2.6369247 7.77928 2.6309354 -1.2320272 2.3277528 -1.3536375 -4.9077215 1.0844252 -2.4100957 -3.469234 -3.1384778 -4.1829324 -2.6256094 -0.46176475 0.2527925 9.484281 -1.2731925 -3.046268 -0.021435417 -0.93128216 0.18265784 2.6400928 5.574149 2.8889325 0.30058262 1.9844544 -1.080335 0.779131 0.71578395 -0.10265401 2.952916 -3.49371 -1.4865775 -1.861538 2.4245 -2.0058262 -0.15112028 3.8197803 4.770681 -2.7529533 2.9833636 2.2494123 2.2816763 0.22373407 0.08441487 -1.3427728 -1.0704657 -1.9420311 0.9394922 -4.5284963 -0.90615153 4.886583 -1.5952411 1.4018925 0.96167636 2.013664 0.4188097 -0.4010917 2.0042148 3.1284895 -4.3250065 -1.4820986 -0.19308415 -0.86096287 -2.909303 4.4317684 4.04257 2.1297927 -2.5099773 0.084514454 0.48881236 4.1214743 1.7606297 -2.8463295 1.3579882 -3.0318193 7.8078017 -3.0856023 -1.0427728 -0.9761542 2.024872 0.1860484 -0.7949299 2.3105118 0.24505097 0.8590429 -1.7019238 -0.6970198 0.8385817 -4.5887957 -4.224199 -1.4553558 1.1407946 0.5643846 -1.7978628 -2.260261 0.27749625 1.9163291 -2.2384346 -0.6674912 -4.34137 -1.1607533 1.4323293 -2.1143014 0.44459328 1.3616849 3.407177 5.3832746 2.9694295 1.2920611 2.2540193 0.67774135 1.871028 -6.968779 5.414247 4.0542097 -2.003466 3.828139 5.2125487 0.88570625 -6.4844136 1.3087893 4.2997 1.0746987 -0.47725222 3.1096964 7.100587 4.9726434 -3.8073435 -0.67731714 -3.0145557 3.3149917 1.7511677 -8.674495 -1.3829088 0.5079438 -4.517726 0.60882634 -2.8451753 -3.0457814 -8.527705 3.4002123 2.2241945 -2.01718 2.3548357 4.121305 3.3811731 -2.9479043 -4.160641 1.7148018 -1.8932402 -4.830285 -0.70923555 -0.8900803 0.72276574 3.6762822 -2.7312455 -0.19147432 -0.25002837 4.378459 0.0446738 2.5280488 -1.8468341 -2.576446 1.7275324 5.055341 -1.9921786 -2.1789029 2.6480067 1.3989182 -3.336035 -1.3818204 3.4265847 -0.30979884 -5.233695 2.6417918 -0.333381 2.5156646 2.4508822 4.6911755 1.6926795 -2.7655022 -0.094562754 -0.89278096 3.152723 -0.5883311 1.180893 1.8189008 1.0806824 -1.3197786 2.4535782 3.406007 -0.07776639 0.4732517 2.1584587 -3.3063865 2.7784588 1.91502 -1.0870216 1.7426952 -0.83233154 -2.209904 1.0881174 0.54045975 0.5148574 0.170744 1.4340544 -1.9000521 0.7268057 -0.29878685 -3.0366569 0.7367393 -4.585432 0.44805166 0.5564784 0.27313238 -0.59192693 0.23499995 1.9446058 2.7339706 1.2032542 -4.769959 3.2853148 0.3436377 1.4282544 -1.5754187 -0.40108433 -3.8754776 -3.0005004 0.6462289 -0.5195926 -0.030856222 -2.156316 0.009209499 0.43837452 0.4947627 -2.4892294 -0.7464693 0.072457105 1.612798 1.4741572 0.94296443 -0.047314547 -0.21330243 2.9166095 -1.1578932 0.68394697 -0.71029437 -2.6717896 -1.7452719 -4.1989284 0.26816702 -3.6728208 1.6507481 1.0784249 0.7089206 0.19732478 1.0273402 -0.8061153 -1.7739898 -1.0517055 4.4802756 1.3050274 -2.9455795 1.6234267 2.5627692 0.9235911 -2.40139 -7.3535852 1.931566 -2.2553039 1.8863854 2.694028 -2.62217 -2.2229953 0.21637812 3.0899394 2.6407459 1.4198606 2.3621328 3.5283515 -1.2871673 -2.2236655 -6.067788 1.3433726 0.61970675 -1.8950672 2.5697083	Gamma-curcumene is a sesquiterpene that is cyclohexa-1,3-diene which is substituted by a methyl group at position 1 and a 6-methylhept-5-en-2-yl group at position 4 (the R enantiomer). It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound.
2431	-1.468169 0.09871976 -1.0282334 -1.3731272 2.8306556 -1.7446142 -2.7385604 2.2823603 -3.840095 2.0790808 2.7699313 -4.0872426 1.2397752 6.7053294 2.807109 -1.9485292 0.1529395 -0.28390706 -7.844613 1.3376293 -2.805022 -1.6260023 -0.5882187 -2.866537 -0.69533134 0.9393028 -2.9129968 5.2885647 -0.20102377 -3.7620215 -0.6314502 -2.229842 1.0583578 0.78141934 1.4073354 2.6274552 0.24493748 4.0498023 0.6142802 0.091559395 -1.9033176 -1.269029 -0.78617334 -2.4724922 -3.749422 -0.2800656 4.7333455 -1.9696192 0.565284 0.81468064 3.6040738 -1.6155455 3.625326 1.6486564 0.45956194 -2.458311 -1.2626032 -2.8705873 -3.019782 -1.6769732 -0.7810642 -0.9519477 1.4448725 1.3204947 0.6798444 2.5198858 -1.2796272 -2.2003322 -1.0435131 0.83966863 -0.90903735 0.7041007 -1.6960442 1.5443873 0.38083467 0.4983688 -1.8178245 1.8385674 3.737288 2.790329 1.5176389 0.031100448 -0.14642277 0.9799959 -1.6870338 -1.2034302 2.8457327 -1.4344674 4.82744 -0.017561436 -0.7122081 -2.098304 1.7820373 -1.8361385 0.03183619 2.3589115 0.11759485 0.8307357 -0.9889779 0.6012877 -0.9716384 -0.49633208 -2.0000658 -0.92317075 -1.6172496 1.6051165 1.4398503 -2.8700292 2.682271 2.864467 -3.2896926 -2.2353096 -4.664684 -2.2545824 3.609509 1.5937037 2.5209763 1.5677085 1.6056161 3.3804712 2.77347 -1.1778308 -2.8583853 0.7216908 3.3693376 -7.7138095 3.413347 4.448512 0.7750036 3.6428785 4.1400957 -2.5593853 -4.85663 1.0149992 2.5358765 3.6049237 0.31820682 -2.8891802 3.1904035 2.2163513 -3.099779 1.7893052 0.7811885 1.7432432 6.029651 -3.671738 0.0059934165 2.3349252 -5.2426214 0.86297363 3.7443492 -3.841037 -10.070277 1.0227962 -1.6136991 0.5615334 0.8524002 0.73906034 2.6607568 -2.0798032 -0.12556723 1.5129184 -3.1428273 -2.9480605 3.6020913 -0.85168564 2.964165 4.2081985 -0.27220938 0.30487084 2.3600082 3.1202126 3.5572972 0.39693314 3.0162697 -1.7451189 5.184626 -0.20414701 -4.5581617 -1.9227844 4.2218385 1.090377 -1.7831926 -4.1571083 4.191124 0.07361647 -6.237679 2.2420402 -1.7727549 0.72266763 5.633113 1.3381287 -1.1142132 -1.8095875 -2.2373562 -1.3532921 0.36573866 0.5474629 0.012215648 0.18755087 0.8259313 -5.3712473 2.3728654 -0.28334552 1.8923659 0.09386082 -0.4038607 -2.0981495 3.3951416 1.6099 -3.5058672 4.34281 0.9896978 0.36118454 1.9211743 0.83738756 -1.5055559 2.7345204 1.5281302 -2.3015332 1.552962 -2.6945412 -3.029973 -1.0131305 -4.507038 -0.54446363 1.7244258 -2.5555782 2.508748 -2.135889 3.7162244 3.5583673 1.1308717 -1.4117167 0.5007221 -0.07605461 -0.10382174 -0.3922428 -0.61109114 0.032075375 0.034330733 -2.700326 0.1817471 0.55704165 -0.098960534 -0.4297954 2.0093825 0.3126077 -2.232774 2.326305 0.09498242 5.115785 3.9501767 -0.17022046 -1.3878201 -0.25756073 2.191716 -2.9244342 -0.41428617 -4.7477098 0.68178606 -1.1253755 -3.64873 -1.1514788 -1.3355197 0.013747096 -0.34943956 -0.39805296 1.7556828 2.185867 0.7048658 -2.3203287 2.5011485 6.497519 5.8575354 -2.2886732 1.5768683 3.0870528 0.058416322 -3.182946 -3.8275414 -4.8554664 -5.006827 2.9782429 2.1647506 -0.90582454 3.873656 -1.9380842 1.9696858 -0.084802575 2.7462578 3.1031735 3.9572585 -3.6653259 2.9643378 -3.353941 -0.39889085 3.8337028 1.8450234 2.1692612	Bretylium is a quaternary ammonium cation having 2-bromobenzyl, ethyl and two methyl groups attached to the nitrogen. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has a role as an adrenergic antagonist, an anti-arrhythmia drug and an antihypertensive agent.
23584683	-3.9680352 7.9162917 -10.266806 1.1814399 -2.2942488 -10.777231 -8.213616 3.1709971 -1.7126184 6.3749533 1.7125577 -10.387373 -0.16606392 21.23877 3.3038082 -1.1036292 10.330645 4.006116 -19.575672 8.197346 -11.485525 -10.731398 -5.901178 -8.987882 -4.221896 2.6191661 -1.9778981 16.505926 -4.3874407 -8.250506 -1.0385654 -5.538139 5.7831626 9.095281 10.036417 3.8577805 1.0297292 1.0573887 -8.417789 -2.0823789 -0.98601806 4.6435423 3.5826855 -8.543871 -4.480959 -9.639079 9.979204 -0.39101002 5.308768 9.736862 8.962701 -5.6075177 9.067563 5.289412 -1.3956728 0.17913854 -6.328221 -5.6732526 -7.994782 1.0822088 -1.4838661 1.727163 -2.9930844 9.790256 -3.0440328 -1.4860895 2.93037 10.320502 0.85615575 0.5532502 -1.4473522 4.7078624 -7.8250794 -4.054102 3.3650289 -8.613574 -11.282295 17.541466 14.932093 13.38677 1.8543856 -6.315441 6.184735 8.58708 -1.7047082 -3.4901662 8.276088 -7.5293407 18.28168 -11.593924 -1.6034563 -5.9818826 0.6494376 1.0304425 -6.041177 10.510227 -1.7607945 3.9254146 -4.450137 -2.9614286 -3.0336437 -13.445204 -16.28827 -1.9886347 16.19135 4.4486403 1.8323946 -10.050484 -3.0533767 10.016424 -8.377813 -8.166064 -9.877507 -6.4512296 17.285313 -9.916874 8.428884 0.4039837 9.698058 12.72729 4.9906335 -0.58648664 -13.842191 -5.0546 19.063902 -19.505844 20.04124 7.01202 -2.180819 13.732204 13.547705 -3.599414 -18.705055 8.558405 22.998028 7.3963313 5.053778 -1.7580203 7.533665 17.865717 -4.9213467 -4.7744083 -2.6336436 10.677538 16.978971 -4.166886 -3.6223197 9.677862 -15.489219 1.2103791 9.460632 -5.609823 -31.921768 2.8475466 -2.97512 -7.16325 16.815508 2.2907934 4.7907915 -16.348913 -7.7807918 4.2527313 -16.500309 -6.5107603 4.8516116 -6.398352 20.106674 12.206477 -9.985955 -10.37453 -1.2901363 8.720601 12.071812 -2.7022042 1.0997393 -9.987853 4.9371743 10.9899845 -5.891233 7.2380204 6.904688 0.4426571 -10.515475 -7.5482264 10.020477 -11.567543 -9.137743 8.977972 3.7004914 0.24733688 12.911809 3.6238246 1.9571648 -1.95053 -6.857557 2.0495708 5.559971 -2.5613134 -1.551948 3.2983663 4.2580423 -18.28965 8.051782 10.577352 3.176392 5.7603807 1.1315311 -8.712553 5.591209 4.2961535 3.5013552 9.051134 5.25732 -1.0884318 8.241239 6.48277 2.084628 1.2771804 -7.7649665 -6.418039 7.0635405 -21.02899 -8.576541 -2.9705434 -16.291939 -8.082915 3.6251543 -8.290451 0.27002048 -7.1975713 5.4271874 8.725886 9.68517 -2.1256988 -3.0547326 -2.2090352 3.7341294 1.1283665 1.2010288 -4.7497206 1.0344181 -13.076607 -9.331969 1.8683999 -0.42027408 -6.3250937 6.036865 1.2236849 -3.5226703 -1.9686805 12.320557 12.242734 0.29687297 4.360105 -6.4710546 4.487855 11.671552 -14.083192 0.0060002953 -6.9657207 -6.224759 -3.9054024 -17.902575 0.15975331 -17.92648 -0.41405988 -1.1309398 -0.016644225 6.748675 8.824483 4.704419 -9.741186 -1.5662433 14.49122 13.880875 -10.86341 5.398127 7.1374745 -3.0405777 -8.518415 -22.603504 -11.306016 -10.730474 12.828545 8.57518 -12.906152 -3.2566955 -1.183757 17.676493 2.5208652 -2.9142866 -4.8507633 21.586142 -6.043671 -0.36967626 -12.692382 7.0968666 -4.0359845 -1.2582248 7.944028	Jaspamide D is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.
5281666	-2.8709047 2.5193946 -2.0402522 -2.5640929 0.7663306 -8.412676 -5.353431 2.9130642 -0.26236057 0.9472438 7.9914417 -9.01714 0.13215354 12.7119465 7.4771233 -0.54722965 5.5244412 -0.10092829 -12.250483 5.4651814 -4.015136 -5.9519467 0.7667374 -6.0549397 2.2616923 -1.4070468 -1.2909198 8.377435 -3.2090228 -2.287624 -0.3415722 -0.5653248 4.771743 3.6408825 0.86780787 4.3563976 0.3531308 2.1235993 1.5731888 -1.9273283 -0.68200576 2.14369 -1.0676274 -7.566377 2.7499027 -2.9511836 8.544871 -4.483178 2.2719183 7.454945 6.498416 0.10317543 2.7806747 4.4659624 -2.0655503 2.1779015 -6.2175937 -5.1579647 -3.7019825 -1.5211416 -3.3561904 -2.5931606 -2.3337038 1.2548968 -0.61536604 -0.6718079 0.9058412 1.9513897 -1.5569153 5.254712 3.3978171 -1.9763764 -0.5653535 1.8760377 -2.9125006 -4.755294 -7.136602 11.22865 8.039225 7.6659617 0.9026088 -5.4147763 0.066333145 -0.479204 0.8622988 -0.9216123 -0.6911222 -3.1240802 10.419116 -4.267261 -1.5023676 -7.672566 -0.48585635 -0.11837776 2.712762 0.69666564 1.8375397 0.06374107 -5.161293 0.5709282 -1.1726142 -7.5635405 -7.8962693 -2.4376235 5.919006 2.3843734 0.013583608 -5.24232 2.581569 -1.3257431 -5.465934 -1.9088509 -3.2734642 -0.631081 7.7722826 -4.3328466 1.5972171 -1.7978967 2.8587306 7.6570034 4.214249 0.46255523 -5.4224415 -2.9903429 8.546006 -6.675155 4.979286 5.6056247 -5.272395 1.9940426 3.3802924 1.859546 -7.849443 0.8638127 10.212203 5.8013043 -2.3721664 -4.278511 3.1527026 8.107012 -3.2902923 -2.3837953 -2.3700085 5.784495 11.098961 -6.3900743 -1.0835326 0.6735362 -6.300302 0.45414716 9.50452 -3.7239108 -14.575925 3.1256788 -4.4074936 3.0498388 5.9511743 1.0899075 0.21673028 -8.532318 -2.8178482 0.42109808 -1.8762497 -3.7167337 10.525978 -3.6196642 11.872628 5.1215024 -2.3821445 -4.928944 0.7435518 2.6281 6.6448035 -2.7824078 1.7097309 -1.3939468 4.6122923 0.19592439 -4.7472196 3.1539724 4.7915983 -2.0466635 -8.951237 -3.4726956 3.9170258 -2.2044866 -6.3036823 3.647207 -0.65480125 1.1756191 5.759916 -1.8276819 0.85143924 0.3525053 -7.2740855 -1.2311602 3.9327652 -2.099502 -2.1693425 -2.2505708 1.4553974 -9.137357 2.3131409 3.144533 -0.43831334 -0.32560775 -1.4702227 -1.787539 5.286088 2.2598863 -2.8733063 6.34804 0.34987366 0.14532594 4.200234 1.639036 -1.579704 5.2206044 -1.654521 -4.601179 1.8222783 -8.851585 -6.019793 -2.3468194 -5.7657905 -1.2798921 8.572165 -3.1908333 2.1127784 -5.5931973 4.0300994 9.570578 2.5379093 -2.405031 -4.950634 -0.5388048 -2.7434428 0.8190687 -0.38193983 -3.0978453 0.6622186 -6.1713614 -4.924819 -0.11286642 1.8343234 -2.0314393 4.170465 -0.89056545 -3.1263473 1.9006383 0.36263463 5.77614 4.3204374 0.3572033 -4.159486 -0.8283386 2.9826078 -6.3377256 1.6786847 -6.7745805 -1.0575258 -5.7113476 -5.6497808 5.2047377 -7.7346363 -0.2390979 -1.0322189 0.95599574 0.6213797 5.5410895 4.8099785 -3.1789758 -0.5523229 10.943565 10.345918 -1.9626677 4.9443374 5.3918757 2.699465 -1.184132 -9.514572 -7.586115 -6.143086 7.0408635 5.6354713 -5.4455385 4.022862 -0.20074958 7.725098 1.9947783 0.5918904 0.95371443 8.037246 -2.174225 2.5667906 -4.8083453 2.386796 -2.1808171 2.4133615 4.398945	Kaempferide is a monomethoxyflavone that is the 4'-O-methyl derivative of kaempferol. It has a role as an antihypertensive agent and a metabolite. It is a trihydroxyflavone, a monomethoxyflavone and a 7-hydroxyflavonol. It derives from a kaempferol. It is a conjugate acid of a kaempferide(1-).
72193681	0.24854611 4.543586 -3.117605 -4.4517703 -3.7884188 -8.867782 -3.5755024 2.8131375 -0.1432282 1.9186895 8.325697 -8.991578 2.542459 9.175226 5.681532 -1.4549323 6.9660306 0.7674036 -11.994661 4.916143 -3.7014604 -9.190984 -0.7002701 -8.535352 1.2678137 0.28173345 1.8766062 11.075051 -3.5918534 -5.714533 -2.393137 -3.0527332 4.329214 6.0366006 1.975971 5.895182 0.863937 5.0952225 2.3890243 1.6223328 -2.6606834 0.14475197 0.1699443 -8.176715 1.0586805 -0.1836403 7.1704288 -5.032814 0.76642746 5.7610545 7.5133705 0.111808114 3.8050864 6.974777 0.5224029 3.5022635 -6.119153 -3.8119237 -1.667066 -2.4532037 -2.2117794 -2.4612563 -2.3507502 2.6250396 -2.639248 0.43639818 2.8204172 3.0192614 -1.622999 4.590487 7.1274266 1.460467 -3.7997994 -2.1690006 -4.002426 -5.817718 -9.398553 8.647999 10.252548 9.722498 -0.21979189 -6.678243 -1.9930025 2.4690547 2.2175708 -2.5723794 -3.0122235 -2.3664782 8.993679 -3.90581 -1.8583455 -3.4772027 -1.270242 1.4052205 -0.06114328 3.2777605 2.4903402 -0.49811915 -6.6198254 0.18204157 2.9913151 -9.954004 -10.075323 -3.1543584 2.2040849 -0.16416334 -2.5493653 -3.9995213 1.9430559 0.1775911 -3.9578903 -2.0518308 -3.9900546 -1.6506248 6.652634 -3.4491897 2.2819088 -0.45901278 2.9326944 9.551681 6.1735086 -1.4224415 -4.3319273 -3.310444 7.6291747 -7.755522 8.11593 6.9839516 -4.48659 4.028605 4.9622636 0.0857805 -11.277631 -0.06685057 12.233715 6.041059 -0.45537445 -2.8653982 9.925364 9.0650425 -4.966432 -1.9549848 -3.0561543 6.4627533 9.437543 -9.948251 -4.5616465 1.4036684 -6.4541755 2.0388618 6.6259055 -3.2851617 -16.904827 2.342329 -2.281615 1.6792926 8.353995 1.9082003 0.47842506 -6.7314477 -6.002257 2.734699 -1.6672283 -4.7531376 6.775402 -7.2812195 11.23452 6.426976 -3.5974383 -3.5393808 -2.0236776 2.8522484 6.7667522 -1.7226967 0.34689718 -0.3726427 5.4529786 3.4248984 -2.5671954 2.4686327 6.1991625 -2.8725317 -10.036907 -3.538602 3.3063622 -3.0966501 -8.942247 4.7960196 -0.8894029 2.9119499 6.309382 3.615459 2.5052676 0.4430967 -7.986558 -0.0060006976 6.4087763 -2.0657277 -0.09151246 -2.7692962 0.15385017 -7.948409 3.3590868 3.9352548 -2.1379058 -0.722206 1.0665213 -3.14787 5.483725 2.9409115 -0.8852629 8.209013 1.648437 -1.2052553 6.938786 -0.38840526 -2.0193808 1.5261078 1.2514449 -0.91640514 2.7462876 -3.8338835 -6.510539 1.5526681 -8.081862 -1.9863911 5.744493 -2.660302 0.26138884 -5.3454084 5.8441215 9.527149 1.5249324 -3.8436618 -2.173688 0.28321797 -1.5768973 -0.38997668 -0.88761497 -3.538136 1.2980967 -6.572236 -6.78691 -0.28772378 1.4303656 -3.7286477 3.019204 1.4360441 -2.8060281 0.09533638 4.7798476 7.782443 2.9410088 1.758959 -3.5473118 -2.5895524 5.6231527 -5.5623446 1.7233145 -7.3308806 1.0005507 -9.431118 -5.1429677 2.0364738 -8.877667 2.474965 2.8140996 1.2621552 2.8325024 1.8787377 1.3021486 -0.7973426 3.5111015 14.5264435 7.5646715 -2.7777944 3.6616695 4.7087812 -0.6870955 -3.0324693 -12.628189 -4.6368256 -5.663123 3.743879 7.31523 -7.092615 4.002018 0.13047953 7.7566977 1.178693 4.5768337 0.234283 7.2594914 -2.4252067 1.2954992 -7.492071 3.8639407 -1.5857251 5.925118 5.9373016	Tetracenomycin F2(1-) is a hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F2, obtained by deprotonation of the carboxy group. It is a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a tetracenomycin F2. It is a conjugate acid of a tetracenomycin F2(2-).
5318659	-1.6045895 6.521822 1.6452032 -4.7012696 1.3472688 -17.761751 -4.7075224 2.153814 1.4149857 3.5562558 8.500123 -10.13612 -0.1458688 10.800417 8.440062 -1.7751623 6.366456 -2.6183848 -20.412329 9.879249 -5.2903323 -11.372738 -2.6920404 -10.5439 -2.9326794 0.36362728 2.781591 10.660686 -2.426474 -4.610584 0.118708014 -2.4722588 4.541332 6.5563474 8.498773 3.8852465 1.3369843 5.9132285 2.2508318 -0.27643794 -6.7974186 2.4523125 -0.55050373 -5.264521 0.24255987 -1.1556512 6.228858 -0.66408175 0.17846861 13.244998 9.087706 0.27465385 4.683639 2.6362596 3.6266837 1.4234239 -8.034035 0.9434506 -2.4604075 -1.4206549 -1.7878762 -3.9213703 -1.1294782 2.9837344 -2.9043312 -0.16593023 1.671507 2.0632668 -1.9024487 -1.530877 4.2860575 2.7834392 -5.1580405 3.0081007 -3.10906 -6.858559 -13.841905 13.136626 6.8913307 7.8544245 -1.1667368 -7.229639 -2.4927166 0.90624356 2.3729722 -2.6321793 1.5430342 -1.7370486 10.82591 -4.746177 -1.3278433 -6.6767054 -0.050204255 1.8469586 1.1747527 -2.2638052 5.008993 1.6729852 -7.7787204 -1.0074767 4.9488173 -6.128639 -11.734049 -2.1867597 7.1523786 3.8137434 -1.02799 -3.4104457 3.618893 -0.03242126 -5.729812 -0.20725629 -1.5280112 -3.373313 12.476304 -7.8597374 0.08010821 3.0390844 5.516441 9.71743 7.679631 -0.12579487 -8.137613 -4.3076415 9.652366 -14.628632 9.8066435 9.614792 -8.45935 4.259028 1.950295 1.488661 -12.570267 4.6260467 16.330729 6.866941 0.6129441 -6.579045 10.183395 11.320468 -5.3645463 0.29611886 0.74644864 5.2443237 18.368973 -11.637008 -5.582153 6.9841423 -9.964534 2.2273133 11.383492 -1.9760245 -15.727918 3.8706396 -2.7005804 5.1775312 10.864537 4.3136935 8.32465 -9.460412 -9.801487 0.7669263 -2.9631526 -3.4207752 10.115506 -2.770938 20.851059 7.5240664 -5.894247 -4.7327003 2.056272 7.1553097 9.3460455 -2.024843 0.696038 -0.41707745 9.491963 4.6793156 -5.6973534 2.0424597 1.1718358 -1.814146 -13.05634 -2.9957638 4.004518 -3.4164922 -5.062486 -2.5206208 -1.4390379 1.3993593 9.060735 1.628639 2.1958995 2.745691 -5.0995145 3.933394 6.9550676 -1.750466 0.6362861 -0.5863824 2.5205681 -7.8024316 4.809931 7.3424063 0.91940296 -2.3775823 -1.7919382 -2.5632877 6.0279207 5.03482 0.098639235 5.03836 -1.431679 -2.6507523 2.4934275 3.7021139 -2.4376988 1.7793528 1.990276 -6.2138586 1.1707387 -5.665871 -7.428075 2.712676 -7.290715 -3.3757434 0.81463456 -0.16198319 2.6939287 -1.4615781 4.1529436 10.085076 3.237865 -1.7702906 -5.08371 -0.7566996 1.635051 0.34683782 -6.153138 -5.330799 -1.6289697 -4.616653 -3.0177484 -0.7837803 5.338707 0.28688067 0.74415493 -2.7776923 -3.7644372 2.330226 2.829184 8.41382 -1.4400609 2.9141638 -0.6493795 2.0111077 3.173723 -10.193296 -2.6248722 -4.145495 -3.6018314 -7.953889 -4.2608833 2.1537058 -6.656843 -1.2331657 4.115521 2.9355865 4.337714 2.7899275 2.3429117 -2.2334452 0.39219946 9.639744 11.708592 4.1619515 3.0359895 3.3238916 4.5983095 1.8704034 -7.241715 -5.5513635 -3.2912476 5.237419 8.024598 -6.7536306 1.946256 -2.2526762 10.26561 3.5242124 2.1748157 -0.85212123 11.446757 -1.625837 3.174693 -9.567512 2.3667665 -3.7754364 6.072935 5.0743294	Phlorizin chalcone is a monosaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 4, 4' and 6 and a beta-D-glucopyranosyloxy group at position 2' respectively. It has a role as a plant metabolite and an antioxidant. It is a member of chalcones, a member of resorcinols, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-chalcone.
139600850	3.663985 14.136158 6.5238795 -18.448792 7.607208 -21.069551 -8.902693 14.345727 -10.109422 8.764011 12.936534 -22.359035 -1.8920689 -2.6977339 -0.94414073 -10.848655 -3.2797348 9.017279 -31.744015 3.763222 -18.440351 -14.986946 -4.1617393 -34.90966 -9.083498 19.853374 2.2504985 21.081753 -13.545163 -16.15715 3.0365524 -12.32744 -0.6522087 16.286001 20.450771 15.06839 -13.011443 37.020306 -6.7926087 16.748207 -12.450769 -20.293274 -0.53354204 -4.9806037 -24.222076 -2.8064938 -4.2888823 9.474602 -2.368641 25.155048 20.790255 8.288566 17.37019 12.194534 15.797842 -16.414146 3.1608934 -0.5410625 -1.5701916 -7.2254577 -4.008324 -28.033869 4.763381 30.977806 12.978766 1.9099622 -1.75734 -3.1025882 4.21416 -5.6255994 -1.8775721 -1.0546235 -13.713085 16.903624 -6.180735 -1.4809387 -8.695907 18.705614 1.806394 6.932796 -19.167511 -8.709915 1.5511882 15.83974 6.2193947 -3.5224264 14.358146 7.786946 33.52629 -14.06372 5.388663 11.202346 11.865024 -2.1226826 3.2774591 -3.8092175 4.741247 0.79659075 8.087192 17.911716 15.336096 11.553314 -17.115355 -3.5865803 -13.311779 12.822996 4.007474 4.6043324 9.170901 22.386425 -13.802716 12.612013 -18.291906 -5.247239 12.610428 -8.961925 -3.873307 11.243853 17.911592 26.464287 29.425367 11.959975 -25.55599 -2.767321 14.043654 -42.376766 22.12349 29.128307 -0.89888906 15.613695 28.08935 -13.21969 -14.60287 16.816034 25.083305 -3.3021908 10.220237 2.7710235 35.46996 2.313139 -20.500618 3.3339624 3.6859934 14.37375 38.054283 -38.784325 -14.330589 30.814104 -25.351635 5.5880523 16.777302 -1.5111964 -21.029108 9.310487 -14.325183 12.187901 21.296808 27.387417 40.98393 -5.6772804 -28.834126 4.0341587 -18.126745 -18.7877 22.620716 3.3534772 28.915094 23.001568 -13.652402 16.541077 12.058505 23.996996 1.8994881 -1.8266852 -6.1720886 -3.9773548 38.70152 17.219046 -34.85953 -34.600304 1.5793529 4.45869 -17.17191 3.955691 19.30368 10.302598 -4.539506 -1.1743548 13.48834 20.900724 11.370294 28.915197 -7.8828897 -0.8853134 -2.6820831 5.3164735 1.5541165 17.693928 13.104247 3.293644 -15.581895 -6.128765 10.761566 14.169878 7.0918837 -19.743587 -0.48212433 0.826679 1.1702864 5.231725 -7.779556 -2.4719803 9.352158 -21.717606 -1.5869255 3.8425474 -20.202072 -1.743967 21.292198 -13.543784 -7.7640796 8.634739 -12.787557 12.251081 -45.0323 1.1851083 -13.05171 0.8542823 -14.189619 19.23253 -1.0210111 8.105088 -11.439636 -9.760975 0.42831147 -0.13909522 28.604502 2.561537 -14.830054 1.3690588 -2.4822428 -10.845037 7.72174 -7.5430164 13.776169 8.368521 7.055413 -11.077486 -11.398138 17.84517 14.5574 1.8095067 -2.2670522 7.8513713 3.953202 -4.109265 14.644981 -25.390705 -18.943974 -9.936268 0.71081036 -16.140911 -2.6849606 -9.68306 12.389158 -4.287443 2.9887877 -12.644828 21.668509 -7.1000276 -11.288683 -9.167632 2.0797522 7.0793734 13.601914 29.70077 -9.932577 -11.609325 19.385677 -6.454423 -12.232969 -8.259093 -8.047727 -2.7912595 27.699358 4.9355793 2.7944794 -1.9992218 21.690283 13.759748 20.917427 4.461411 23.866442 -2.7836027 11.144897 -24.18001 11.239719 -2.384141 13.506383 15.456138	1-O-[4-O-(5-phenylpentyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(5-phenylpentyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
91825566	-0.7207551 1.7966974 -3.0207243 -0.29541302 -2.6428623 -2.2468455 -1.4307764 0.3144387 -0.26728332 1.1827941 1.52221 -3.6313214 0.5100038 2.7464638 -0.4123024 -0.9849505 2.4457707 0.47587454 -5.434769 1.3784825 -1.6180456 -3.5192728 -1.3931409 -2.312499 -0.84448385 -0.6965047 0.45212263 3.1089818 -0.95166343 -2.0970159 0.095770024 -1.8325931 0.7695432 3.1033783 2.9228306 1.7652066 -1.4757729 1.5019255 -0.17423986 0.39444876 0.12054315 0.70425594 -0.8042135 -2.627094 -0.969447 -0.72638243 0.8107685 -0.031646986 0.13967958 2.9717722 3.0886288 -0.9223771 1.9370778 3.6359792 0.19834547 0.34800512 -0.9867109 -1.450326 -1.8867989 -0.67817986 0.059436172 -1.009164 -0.51017 3.230058 -2.0067508 0.38360792 2.9005003 2.826936 -0.32073665 1.1629303 1.1306435 0.5071315 -2.9693255 -1.7707721 0.74273705 -2.9459653 -2.7820826 3.3521652 4.180715 3.2942438 -0.89232755 -2.0512695 -0.56357837 3.589738 1.3069782 -1.5652502 1.0226225 -0.8766599 4.6677446 -2.926025 -0.19202036 0.96746475 0.041739866 0.64488286 -2.3895967 2.694971 0.72069395 -0.2686773 -0.43765152 -0.7503772 0.8677778 -3.633795 -5.3081284 -0.82603353 2.771312 0.43282306 -0.01996839 -1.0712764 -1.7794794 1.7091107 -1.3683356 -1.4322869 -2.8236601 -1.0139424 3.2968915 -1.4645878 0.7456192 0.65224874 2.138841 3.7582195 1.2240065 -0.16969943 -3.2109 -1.3557148 3.1408486 -4.238496 5.653247 2.058631 -0.49096358 3.4935045 3.889131 -0.4094017 -5.320945 2.0737438 6.6585093 1.0848132 2.7953894 1.1605678 4.3843303 5.0269775 -1.6798733 -2.4469688 -2.1002183 3.0610247 3.3607323 -2.0257273 -1.2083677 2.4021072 -2.4306278 -0.5409294 -0.039702117 -0.083157286 -7.9590464 0.6837056 0.488367 -2.5229554 5.207165 0.9723909 1.3747135 -2.7622824 -3.761566 1.2986838 -3.5103526 -1.2859142 2.226479 -2.8157768 5.027234 3.2354198 -3.4843907 -1.6485286 -0.82657504 2.7807178 2.8512435 -0.49542147 -0.75519896 -1.2022979 2.4859617 4.5614314 -0.6012347 0.92719394 0.4900628 0.3443923 -3.8434086 -1.2066725 2.5993676 -2.4925323 -2.5766678 2.3508625 1.6746087 0.50528204 2.0486197 3.0208743 1.2133834 -0.19471963 -1.6313782 0.1462345 3.4284172 -0.23670664 0.04449778 0.8262448 -0.6056546 -3.612214 1.0564744 3.5594194 -0.06441824 0.86635476 1.2004778 -1.790154 0.8299057 1.540452 0.4038329 2.0259197 1.6651145 -1.378064 3.6836581 0.7548244 0.16060525 -1.5314847 -1.4065167 -0.33400932 0.55209595 -1.90969 -2.379207 0.95531666 -4.175251 -1.1767595 0.640465 -1.7639515 -0.81481194 -0.98801744 0.7398447 1.2075195 0.91380376 -1.5723852 0.6666478 0.72814834 0.8064378 -0.20436795 -0.089603096 -2.0644135 0.0472107 -2.6252532 -1.5542145 0.5225675 -0.37529838 -2.4218242 1.9515549 0.93874216 -1.1555598 -0.16488285 3.7069852 1.2893574 -0.7581458 1.855944 -1.094188 0.18577781 2.2037613 -3.2740016 0.81874704 -1.5640001 -0.48180336 -3.3598187 -3.4804335 -0.3054156 -3.4867237 0.83670545 0.8365946 0.941134 2.678281 0.9598935 1.1856298 -2.1530962 0.042958036 3.424763 1.8183242 -1.1728853 0.633036 1.5792178 0.5773622 -1.9724048 -5.6448526 -1.4016564 -1.3494636 2.101218 2.8636844 -3.078752 -0.68077785 0.32520166 3.9385948 0.5455871 1.3054008 -1.36912 4.7221775 -1.4209965 0.29794222 -4.065881 1.9695486 -1.559818 0.9472342 2.5166075	Chaetoglocin D is a member of the class of piperidones that is piperidine-2,4-dione substituted by an ethyl group at position 5 and a 1-hydroxyethylidene group at position 3 (the (3E,5R-stereoisomer). It has been isolated from the solid-fermentation culture of Chaetomium globosum. It has a role as a Chaetomium metabolite.
439959	1.968529 7.7947297 -0.6484391 -5.7239003 1.3603882 -8.342336 -8.981064 4.319905 -4.444145 4.5081162 3.8797188 -5.289622 1.0241492 5.05879 0.13963573 -2.1851637 5.4171734 1.4857537 -8.433789 5.5708833 -6.4047747 -1.8814607 -4.392952 -9.308268 -2.5368266 -0.28910965 0.11899513 11.987121 -4.1857085 -4.7363567 -0.8567657 -0.40288177 1.4737264 3.632662 2.911931 2.3212256 1.4544178 5.586644 -0.700725 2.3142626 -5.8628187 3.6105545 6.754568 -2.6489465 -5.210031 -5.239953 6.3178773 -2.1264005 -2.8249207 4.8692875 8.371874 0.6055218 3.1858325 2.4757562 -1.2425084 -0.6226574 -0.26606572 -4.2931166 -5.0491614 -0.33639494 -1.8070757 -2.2471209 -1.1230642 5.9259415 -1.2426083 3.8443193 -1.1841398 -0.97821236 2.8520741 3.0330718 -1.2846264 5.8007064 -4.3272886 2.3557327 -2.1126237 -4.2916026 -5.571082 9.01132 5.0054097 7.528038 -2.2218063 -4.3283844 1.0397598 2.2428875 0.89932525 -4.640133 3.8455234 -1.1144166 12.188494 -4.564661 -0.06613694 -4.6465354 -1.2563741 3.334053 -1.5228077 0.14814237 -0.27842256 -2.7910666 -5.117109 0.4453541 0.4660498 -3.6639311 -7.565558 -3.2218685 3.2129002 2.7185113 -1.055821 -8.275349 -1.3183941 7.2468004 -3.5269573 -3.9060292 -4.1206946 -0.5028169 6.91319 -6.1545906 4.704168 1.8972661 2.9842849 6.028371 1.721071 0.078830376 -7.1153474 -2.3696375 8.931498 -11.971707 8.878623 7.8574343 1.1323203 4.241924 9.935175 0.48173484 -9.050061 5.855605 9.174037 4.038243 -0.56720555 -0.77167606 5.848195 5.6049805 -3.9846282 0.66166276 -0.2999336 5.3361554 10.2615385 -10.039841 -3.0312073 6.8370113 -8.840334 4.600032 8.5367985 -3.6655743 -9.045824 1.1884525 -1.6912022 1.1931099 7.059806 4.002102 6.504973 -7.748962 -9.027498 -0.8341073 -6.6313806 -5.6053786 1.316778 -5.435481 14.2996235 5.0759635 -4.4522066 -1.7650679 -0.58856547 -0.27861455 6.84492 0.15801725 1.8350594 -5.709735 5.7212653 2.5936956 -9.425533 -2.1851006 8.500284 1.7346743 -6.922178 -1.1057341 6.432861 1.737012 -4.444827 1.4437906 -0.6688559 2.5361648 9.988301 2.0457764 2.107446 -4.758048 -5.1382375 -0.84403753 3.857761 3.6282122 1.2944672 1.2394766 -2.6406074 -8.893093 2.6193163 5.741105 2.4162998 1.8417773 0.88085467 0.9165729 4.583918 6.713444 -2.350096 4.601617 2.088241 -1.8057654 4.923725 3.4717274 -5.418537 -1.6017772 0.6269956 -1.6215334 4.491168 -6.8680725 -8.644499 -0.31400615 -9.382229 -0.24374646 3.8712444 -1.1283938 -2.6736124 -0.38330033 1.0487534 6.7965136 1.5053353 -3.886816 -1.7589989 4.530018 2.8271062 0.9113419 0.56518567 -0.5282719 -0.8240408 -4.525231 -2.7366543 0.72908133 -2.190107 -5.2193456 4.009499 1.8479178 -5.109916 1.4578813 3.639003 4.9748583 2.7149901 -1.4013053 -4.2651987 2.3243666 6.633512 -8.794283 0.41981032 -5.6201725 -1.9260863 -3.3441482 -5.8352757 -0.16366291 -5.700203 -3.2524788 -2.4311337 0.34507534 3.7206388 3.7206326 -1.6030531 -1.2397811 2.1576438 7.692255 12.905318 -3.3676982 -0.5967534 -0.70283896 -1.4119844 -2.071672 -9.657939 -10.197382 -5.730252 3.8474824 3.7661157 -4.787453 2.9910593 -3.1162806 7.8237987 0.11426652 4.7482643 0.681276 10.736421 -1.7054672 3.460284 -8.215973 3.0127807 -1.3611068 0.5050827 8.196434	Benzyl cetraxate is the benzyl ester of cetraxate. It is a benzyl ester and a member of cetraxates. It is a conjugate base of a benzyl cetraxate(1+).
21627696	-7.3699 8.30057 1.9236832 -4.5320086 -1.8993615 -15.438671 -12.0487175 -3.3479078 -2.9661334 3.7219417 18.375233 -17.146149 0.7623882 21.5664 11.208086 1.6521306 6.0398517 -0.07228382 -23.636543 14.164699 -5.308875 -6.849536 0.8711467 -12.032698 -5.4743214 2.5074632 -0.37360826 19.557014 -2.657092 -4.4058094 7.0854816 -6.920036 5.673191 9.091937 6.2977633 7.1651483 -0.36160985 6.8414645 0.16153765 -3.6951354 -3.6185846 4.071051 -4.1996784 -11.422982 6.099472 -11.626311 10.231231 -7.8083854 4.6744704 11.362512 10.749925 -3.713296 7.0236616 4.437242 2.1559162 2.0417867 -7.1848927 0.13725998 -5.9589567 -5.6719136 -7.085666 -5.0929985 -5.5615225 11.84744 2.3603766 -7.941252 4.989501 1.0299888 2.1736865 1.0114943 3.0623338 2.0992029 -2.2511241 3.4169686 -3.7871916 -4.311683 -15.32287 21.35688 12.251859 12.253944 -0.6719261 -7.1032195 -0.6195213 -0.011115588 4.366592 -4.1858187 -3.1950657 -5.6175423 22.873241 -5.3495317 -4.189734 -9.343851 3.4988027 -0.64010197 4.6979313 4.540273 4.5851097 3.2450728 -4.376615 -0.7691108 4.472679 -11.466298 -13.032501 -5.597241 3.9768867 6.146696 -0.6014457 -9.115094 6.193863 3.9295318 -6.4627366 -4.5956683 -9.122276 -4.7821836 13.715001 -5.814853 -1.896324 2.2055101 3.9779682 8.074498 11.036651 1.3852556 -7.6005607 -0.996994 14.666494 -19.4982 13.732924 11.791296 -11.16242 5.444229 4.173879 1.3649491 -15.794555 4.21464 17.69501 8.218744 -1.4296504 -4.5773435 10.710716 11.770476 -10.564258 -0.37932643 -1.4946188 5.4683304 19.720324 -17.972692 -4.0463486 4.2111635 -10.51278 5.355966 10.916959 -2.7693868 -24.620377 5.989334 -2.1050568 8.086017 12.612091 3.588201 9.375121 -13.028726 -12.265478 0.78020144 -3.9204395 -5.549923 15.731666 -3.1560712 18.496311 11.8415 -6.6689663 -3.1003513 2.8812258 6.3138413 9.287137 -4.2060666 2.1660805 -2.6043582 10.736969 8.558953 -9.549046 -0.12177937 3.032401 -1.0549884 -13.380696 -5.4739723 8.225545 -4.7147083 -7.2721963 3.1299093 3.177028 3.7474067 3.7799745 -0.1624096 3.1282644 -0.013943762 -4.9795327 2.7755084 6.84805 -5.2071824 2.23841 -0.020768933 7.3356624 -5.646533 7.366941 7.2824926 4.637591 -2.134058 -5.7230573 -4.032373 6.4043493 4.7995596 -2.5612774 6.5740395 0.7186524 -5.3501573 4.3310175 2.9271798 -1.6824441 7.5524397 3.294384 -5.5615788 7.8141637 -11.342714 -9.582459 2.9853086 -13.265229 -4.882145 7.508702 -1.110525 -0.07471162 -3.0684102 8.683306 16.294634 1.7886798 -5.7654495 -2.1364174 -1.2432402 -1.972419 1.9608858 -6.7089 -4.3063927 -0.95531785 -8.5337 -3.1409717 -2.6734784 6.330941 0.7851012 1.3875968 -2.012441 -5.2847657 4.1780353 1.7405475 11.600841 7.6331997 1.7599778 -3.8215005 -3.5875344 4.154039 -11.387255 -1.7950579 -5.406306 -3.8789148 -11.322811 -5.3275113 4.854392 -8.799452 0.5966579 -0.48831695 1.9381186 3.320861 4.055524 3.5462008 -7.94913 -1.0627544 10.858627 18.177652 1.2563815 7.1961107 6.9260077 7.292514 -0.6288046 -17.818075 -7.268928 -13.229211 12.1165695 15.826602 -7.1194625 5.162572 -0.4835602 12.885695 1.5155147 1.3250499 0.9155511 16.803205 -6.8954954 5.7007976 -10.084569 -1.7578988 -3.9445117 5.500396 11.436541	Buddlenol B is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of 1-benzofurans, a dimethoxybenzene, a guaiacyl lignin, a member of phenols, a primary alcohol and a secondary alcohol. It derives from a guaiacylglycerol and a coniferol.
78967	0.2614848 -0.11891216 -0.5761614 0.34429222 -0.8294385 -0.26864123 -1.4902953 -0.38760936 0.36384785 0.19110502 1.6621813 -0.31620586 -0.7509072 1.5453454 0.80564886 -0.7364405 0.88293755 -0.12235758 -2.2367206 1.8956499 -0.78196585 -1.1013088 -2.8292081 -0.3115231 -1.8635404 -0.65725124 -1.5396061 2.0207193 1.003237 -0.8391858 1.5179634 -0.54102457 1.433059 1.0299822 1.8775101 -0.5547285 0.7876779 1.399949 0.44645858 -2.0623095 -1.5680671 0.6067942 1.0018842 0.6055143 0.2482221 -1.4221549 1.4983305 -2.1167536 -0.07511097 0.6024468 1.1957104 -0.88088655 1.8326349 0.29077557 0.3703822 1.1513411 -1.4809135 0.25963908 -0.9124178 0.21621129 0.8021329 -1.1432885 -0.8475115 2.490959 -0.32924858 0.1261583 1.0462201 -0.2522034 0.8072265 -0.94791526 -0.6683698 -0.749278 -0.099874616 0.018648311 0.27647635 0.7256521 -1.6137332 3.733459 0.7219459 0.20891565 -1.4943072 -0.72960985 0.6113714 0.9779717 0.51457596 -1.4574249 0.27822432 -1.7822642 2.956176 -1.2578561 -0.50601286 -0.7455201 -0.35854992 -0.95635444 -1.8951004 0.07636507 -0.056699082 -0.6882382 0.36218458 -0.21247658 0.6409811 -1.767718 -1.5734477 -1.6067991 1.7772386 1.4375222 0.54370254 -0.65360653 0.28129035 0.47998762 -0.6651842 1.1397778 0.038251296 0.51713717 1.9946578 -0.80771315 -1.7917969 0.12335229 2.1505156 1.249083 0.041782975 0.3943207 -0.67170846 0.5194908 1.1968279 -3.5810347 1.8481287 2.184362 -1.0536917 0.7974485 -0.1530664 0.21860614 -2.2731264 1.803941 2.592293 0.59789634 1.4697695 -0.7737721 0.7930985 1.2464068 0.69733816 0.4792558 0.92910486 1.3727851 0.85218865 -0.39022946 -0.6693698 1.6277657 -1.5267489 -1.3042344 0.2346692 -0.048133194 -0.55620444 0.24963084 -0.35556996 0.47677922 1.3156956 0.244901 0.85112745 -0.8753972 -1.6336393 -0.4728424 -1.107491 0.09325266 0.56517184 -1.3605958 2.8430538 1.4825402 -0.38294303 -0.004048109 0.26502466 0.0749022 1.0129997 -0.11096045 -0.25861496 0.65299594 0.4814011 0.8660228 -0.33339238 1.0476774 -1.2059993 0.24343899 -1.5342494 -0.21123305 0.5000782 1.2629426 -0.1372214 -0.060071375 0.52133393 0.6111922 1.3346392 -0.2542631 0.07638797 0.77325624 0.4728698 0.2574201 1.2275437 -0.01347943 0.87659746 0.6541396 0.4650551 0.5039996 0.34674168 1.7762983 1.4721986 -0.030525874 0.29029712 -0.6558428 -1.0070226 0.777962 0.3406669 -1.105349 0.003337875 -1.1207736 1.2380487 0.8948169 0.8797443 -0.16957162 -1.8691823 1.1973287 1.91517 -1.6729565 -0.7341399 -0.8453261 -0.44772068 -1.0066928 -0.39031053 -0.98676056 0.025265671 0.32445985 0.2301506 -0.31083143 1.7316363 1.2471583 0.66077864 0.6301404 -0.64784855 2.1302812 -1.6478455 -0.534494 0.61368 -2.9584103 -2.7259338 0.7826736 0.09967315 -0.46618918 1.2474924 0.11686991 -2.8934145 -1.3910261 1.3338516 0.6959307 2.6621382 1.1860201 -0.42480618 1.1606939 0.54894596 -1.8263428 -1.0707417 -1.5633967 -1.2180176 -0.08884135 -0.17517939 0.98230857 -1.2640014 -1.2431861 -1.6917957 0.08389813 1.5350294 1.7599359 -1.056621 -0.84277844 0.8123577 0.1659792 2.8665142 -1.0566274 0.16854846 0.44876787 -1.403059 -0.18584886 -2.093044 -0.10823627 -0.8043294 2.2789705 1.1525469 -1.4219892 -1.1343961 -0.90659046 0.854765 0.18922743 0.59630543 -0.5043438 2.3407633 -0.75481296 1.5594739 -1.8660817 -0.8114781 -1.0417514 -0.3231698 0.80606097	1,2,4-trioxolane is a member of the class of trioxolanes that is cyclopentane in which the carbon atoms at positions 1, 2 and 5 are replaced by oxygen atoms.
25200593	0.8117689 5.1088667 -1.5957757 -1.0904207 -3.4518187 -4.3333344 -0.8697745 0.9280245 -1.432963 2.318045 2.21669 -3.4413137 0.39131844 2.3778086 -0.81768477 0.20992225 2.5968957 -1.192255 -6.024362 3.6585205 -3.9687955 -4.4610443 -2.7418132 -3.0613606 -3.2442307 0.25929254 0.8290524 3.5877244 -0.8718245 -2.3548036 -0.63771266 -1.7045165 0.40294462 3.931464 2.8160381 1.601791 -0.960516 2.4353945 -0.9947381 3.1804087 -2.7970955 0.8206184 1.5930111 -0.8725307 -2.565906 -1.258529 0.70702916 -0.01884196 -2.2823486 2.5961096 3.9807417 0.59926337 0.5200863 2.4135704 2.645765 2.8117576 0.46032348 2.4412825 0.4758446 -0.7218033 0.22588566 -2.7561984 0.2740717 5.153631 -2.2237177 1.6812268 3.3584971 1.5910878 1.0775801 0.27168792 1.8522538 3.6714938 -2.2236514 -1.3722298 -0.3987053 -1.9965816 -3.0769045 2.2987554 1.2988715 3.5332797 -3.5055933 -2.1874511 -0.12900706 3.9406142 1.5891621 -3.8961089 -0.9601588 0.7129704 4.5362773 -0.38582316 -0.23070925 -0.81412053 -1.4746444 3.112402 -1.5854459 2.342376 0.34786898 -1.157196 -2.954068 -0.3583248 2.7835689 -2.1197965 -3.8585668 -2.3487146 1.0751715 -0.36240563 -3.771693 0.8730318 -1.4294885 1.4955539 -1.1121945 -2.3634212 -0.7716912 0.26643294 0.428952 -1.7817116 -0.51900184 0.7419268 3.0043008 2.4882905 -0.38667548 1.3311368 -3.0294871 -2.308828 1.3928472 -1.9113002 3.8941023 3.3750393 -2.222345 0.43071985 2.3216286 0.6924819 -4.856457 1.3904358 5.2364 -0.16015442 0.0009304732 0.72319704 6.41592 0.7732339 -1.3867285 -0.42033023 0.26657754 3.682579 4.944388 -4.293951 -2.5887518 2.5394075 -1.726954 0.89685863 -0.5994415 -1.0337307 -4.7820725 2.0379646 2.5703306 0.20079786 4.6930456 2.7804072 1.7358054 -1.4842602 -3.342679 1.4950153 -0.68043035 -2.4249408 -2.255307 -2.756363 6.2896967 1.5857106 -1.6492414 -0.66380376 -2.2344975 2.263346 1.5585957 -0.40724808 -0.6601976 -0.97954917 5.3640194 4.2238946 -1.9090354 -1.8620648 1.6718237 -0.9196026 -4.1933956 1.1137846 3.3104358 0.529071 -3.5144618 -0.35246187 3.2246442 1.636197 4.4677377 3.9974062 2.6218448 -2.6356223 -1.168592 1.3414664 3.8627644 1.1245352 1.0665481 -0.504599 -1.3663492 -0.4635614 2.4006252 3.0599868 0.22092937 -1.1771683 1.6175199 -0.90158176 2.7552276 2.2109203 2.5021827 0.89196706 -0.40913358 -0.9698033 3.297153 1.0237948 -2.8879504 -2.097711 3.425462 -0.049761742 0.16740882 1.0594035 -1.470422 2.5643876 -5.540343 -0.935431 -2.733789 1.7447288 -2.8425932 2.6772385 1.1046917 2.0428767 -0.26008838 -0.6703035 1.2848704 0.24281836 1.3318782 -0.14048186 -1.6293693 -2.8462276 -0.67557615 -0.892879 -0.9098296 -0.04934591 0.56690174 -2.8254023 -0.5333668 -0.8178524 -2.0247602 -1.2422395 3.2340229 2.468961 -1.852337 2.8646336 0.071762174 0.99390763 3.4593236 -2.454676 0.16057725 1.0964215 -0.71983135 -1.9866207 -1.5498885 -1.9755157 -3.292538 -0.19468307 3.3991342 -1.2696683 2.7693813 -2.5419967 -1.1858339 0.44817004 -0.75962305 3.4789186 3.078475 -0.22764374 -0.52017087 -0.23937258 -1.041937 -2.5603826 -5.1484838 -1.1498181 -0.019550145 1.1910877 2.8749309 -2.8193214 -2.552806 0.2858531 3.0783734 1.1655006 3.524284 -2.7166896 4.956924 -1.8783416 -1.8820658 -4.252183 0.04760611 -2.0755136 2.6258924 2.765709	2-hydroxy-3-(2-methylidenecyclopropyl)butanedioic acid is a 2-hydroxydicarboxylic acid that is malic acid in which one of the methylene hydrogens at position 3 has been replaced by a methylidenecyclopropyl group. It has a role as a plant metabolite. It is a 2-hydroxydicarboxylic acid, a member of cyclopropanes and an olefinic compound. It derives from a malic acid.
6992697	-0.26832905 1.1227483 1.7851883 -4.675264 -0.34792557 -4.58238 -0.13223246 2.6413333 -1.1903167 1.8933222 3.3918107 -3.1725898 -0.06442593 -2.519288 -1.3986149 -3.1198022 -2.4265006 0.056138277 -2.492149 0.33288494 -4.449929 -3.711165 -3.5231552 -4.5175605 -1.0613797 2.2699177 2.3772724 2.208609 -1.6776397 -3.528358 -0.2510002 -4.286246 -0.019408844 2.3629684 2.6910925 2.2758589 -1.1099887 3.7813282 0.8814348 4.537409 -1.0560937 -3.2158413 -0.69399184 -0.46770388 -4.050834 0.82036144 -0.11698898 2.2204428 -1.9613583 4.187455 4.933048 0.10966809 2.7303143 3.1946216 4.001892 -2.0062375 2.2430556 0.20900598 -0.8742045 -0.26878488 0.72821563 -1.9238751 2.356888 2.2741265 -1.5664663 2.7520514 1.7485212 -0.20868008 1.586344 -0.5786926 0.7719119 1.8291452 -4.052635 0.18977356 -3.0840318 -0.1237497 -3.2035706 0.037468985 -0.014226019 2.2973993 -4.8315525 -3.2175007 -1.1890686 2.4607446 2.3295202 -2.2986636 1.7311838 3.1949651 2.5358999 1.4730345 0.028182298 2.1709983 -0.06399378 1.4814515 -2.1956823 0.046946824 1.4025296 -0.41433835 -0.95122176 0.54168296 2.1225815 1.5644931 -2.926299 -2.5738602 -1.8831748 -0.6780417 -0.6813646 -1.2470517 1.1150806 3.5685196 -3.4125054 -1.0264999 -3.1057684 1.3621602 2.820854 -1.4952784 1.1695781 1.1750683 2.9119134 3.1853113 4.2176323 0.02505833 -3.0481615 -1.3102505 1.580066 -5.2196074 5.47555 5.9181695 -0.09641693 1.7105725 4.798704 0.35107058 -3.5365074 3.5599148 2.6860318 -0.20492828 0.6984367 -0.45986044 8.269711 -0.049539268 -1.3851734 -0.9626381 1.4846432 4.720775 5.114238 -5.6469507 0.13766475 4.049255 -3.0741718 0.39971477 0.5890437 1.2609267 -4.0670557 0.2047102 0.27343917 0.121894285 4.697982 2.3723092 5.2318215 -0.17365317 -5.97133 1.195852 -2.1846318 -4.09746 2.216874 -3.6057594 3.6697214 3.0510025 -4.6326127 3.0512936 1.3788838 4.1849303 0.1899789 0.3044208 0.13593777 -2.416997 6.579191 4.997641 -4.1723924 -7.494009 3.1001902 0.3731855 -2.3043654 1.9164313 1.7857702 0.6517754 -2.021654 1.1388059 2.7390466 3.6922588 3.7632294 6.058738 -0.3643371 -1.0122916 -2.9871187 1.1009806 0.5679058 2.566099 2.008909 0.13779202 -4.593212 -0.97230923 1.5286622 3.459916 -0.6943366 -2.2118683 2.4417777 1.6755917 1.4209208 2.5493932 -1.5430803 -0.6701966 0.42994788 -2.4009576 0.57979584 0.8720955 -4.0592403 -0.97049946 2.7966013 0.21620406 0.22238994 2.9677396 -2.9850364 2.0793588 -5.6602855 -0.096719496 -1.2776965 0.872366 -3.9551625 3.281106 -1.1854925 1.3314632 -3.8711452 -1.4876528 2.2718735 0.41100806 3.764495 -0.46008867 -1.071074 1.809477 2.914315 0.8223853 -0.15165621 -1.9411815 1.8689909 -1.5629468 -0.62142473 0.7783885 -3.023358 2.432674 3.6447773 1.3095452 0.17638597 2.7099786 -0.8544292 -0.827904 3.2784514 -4.299871 0.97693026 -0.9597454 1.550658 -2.5919 0.25259307 -0.9723899 1.2324324 0.96308446 0.6334226 1.0797012 4.8673887 -1.6176996 -2.0233724 0.44142714 2.6389096 3.261931 3.5868 0.2319564 0.5326789 -0.5080278 -0.61763096 -0.50324947 -2.6200354 -0.12324932 -1.8270599 -0.45644867 4.774274 -0.57619345 0.11400561 0.30921063 2.8334475 0.60915935 6.744158 0.22676411 3.1850286 -2.3268063 -0.37179214 -4.8586626 -0.06817501 -0.56340396 3.8684669 1.2695659	N(2)-acetyl-L-lysine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(2)-acetyl-L-lysine; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a N(2)-acetyl-L-lysine.
91972294	2.1282725 3.6579401 0.49053845 -1.9355708 -2.7982864 -4.812353 -4.632631 0.86708164 -4.148716 4.4351225 3.9454136 -8.337237 -0.51793253 4.0596232 -2.2619698 0.4511158 0.2851444 -1.1312854 -7.836084 3.2945976 -8.275856 -5.5351257 -5.3174057 -5.376949 -4.350337 5.207746 1.4385425 8.282516 -1.2998383 -5.3970356 2.2155976 -6.249832 -4.055844 4.3701797 7.4057455 -0.6019416 -4.0586715 4.650319 -4.6046696 3.702053 -4.919149 -3.2982912 1.4550343 -0.13249928 -3.6198854 -2.400749 0.23738411 1.7866205 0.6115591 5.7414465 4.848415 -1.275764 3.3991873 2.8749943 3.3135781 -0.840467 2.3356302 2.0993834 -3.3578348 -1.8886025 -1.1046417 -5.494044 0.65081644 9.315242 0.543125 -2.227725 4.8463264 0.77885324 1.621779 -3.675289 -1.2168188 3.1304448 -5.062562 -1.8587631 0.8543028 -2.3995957 -3.8208768 4.253802 1.4678752 2.4759793 -3.5499249 -0.5447767 -0.4144047 5.370225 2.3685193 -4.6072707 3.163745 0.15416649 8.791564 -3.1195428 2.2916343 2.0635672 0.05827366 -0.9366399 -3.36747 6.1368327 -2.0287178 2.2422104 -0.75665647 -1.7925849 2.5911984 -0.70793486 -5.762771 -1.2227528 1.4654008 1.0543787 -2.9330156 -0.7797608 -2.774023 6.4252644 -2.886113 -5.1723084 -3.9956584 -0.29631865 5.4237704 -1.5327848 0.6476893 3.399757 6.0623817 3.7274046 4.1649227 2.3014436 -5.893483 0.914599 3.6870704 -8.821963 8.584466 7.586081 -0.77333605 3.2403493 8.163858 -0.060841743 -7.6754622 4.612298 6.286219 -0.08278455 4.654512 2.9085188 8.441671 1.7768829 -3.3010283 -1.4481297 -0.55966914 3.9922385 5.6200967 -3.9016547 -0.24962363 4.7327147 -2.5664198 0.76187515 -2.678276 0.65081525 -9.612084 -0.35984606 2.1737838 -2.7750344 6.4789686 3.590417 6.3895035 -1.2462381 -8.642768 1.3889009 -4.781921 -6.334098 -0.75337803 -2.647786 6.438636 4.4497304 -5.083532 1.544428 -1.1829576 7.4082246 0.04436413 1.3023193 -2.863165 -1.8638103 4.921264 9.580606 -3.8643773 -6.037018 0.9894056 2.9567854 -3.6509233 2.2590363 5.133419 -2.4460225 0.18085405 -0.19871418 4.508295 5.4075627 2.3468723 6.3572383 0.5840131 -2.2577546 0.046431214 2.0533621 1.770628 3.3482811 1.5737478 1.5815872 0.611705 0.1117201 3.4397407 4.5186987 2.7602887 -0.39991677 1.301413 -0.7717284 0.24001004 2.3111105 2.9649813 -4.161302 0.12930241 -1.7253706 0.6068306 2.738467 -1.8181336 -3.8077846 0.08965377 -2.3677998 0.48138973 -2.318307 -3.3815892 3.4833467 -8.113621 -2.799215 -5.1863627 0.590617 -5.0109177 3.5585992 2.8051121 -0.41478133 -1.0004472 0.07371138 3.9841783 -0.33115277 5.8903174 -0.056008335 -2.228048 -1.7801477 -2.3128138 -0.9449789 0.8123331 -0.14837122 3.5846243 -0.6780834 -0.788371 -0.0009342502 -2.9136178 -1.4264793 6.406254 2.4875896 -2.3412673 4.1843934 0.48170727 0.26057583 2.8072925 -4.3222423 -3.521969 1.5893672 1.2774646 -1.5890465 -2.1506302 -2.1789699 -1.1176589 1.8936592 1.1222644 -2.4086807 7.013976 -1.1920966 -0.4584667 -4.5901756 -2.3917062 -0.42098615 6.65402 0.8232993 1.1859995 -3.4305286 0.09919664 -3.0690322 -4.3028626 -1.8389941 -1.846159 2.280748 7.075994 -3.268248 -3.0363998 -2.1649036 5.711962 1.7934343 4.181797 -1.6977136 9.196799 -6.14823 -2.3727844 -8.177933 -1.1625837 -2.5986085 1.3259326 4.0886106	Alpha-mycolate type-1 (II) is the conjugate base of alpha-mycolic acid type-1 (II). A class of mycolic acids characterized by the presence of a proximal trans and a distal cis cyclopropyl group in the meromycolic chain.
25137849	-1.7768377 3.6765065 -0.6762223 -2.2464182 -0.011782274 -3.3948267 -4.5180836 0.104726955 -4.5104227 0.6350943 4.395437 -3.5825968 -0.1443002 3.091916 1.8549303 -0.83685094 -1.412979 -0.6353415 -5.634338 3.1088812 -4.366233 -1.0809107 -0.7752329 -2.6994064 -0.99388486 -0.14093351 -0.5671675 2.9897544 -0.65081763 -3.8792565 0.70645225 -2.9962938 -0.12865129 2.050525 1.2645314 3.0805178 0.9493322 1.3669401 -1.3113569 1.0104643 -2.5966 0.9584949 -0.65019923 -1.2052945 -1.6580678 -1.4255961 4.2787466 -1.6119175 -0.5828104 2.7682161 4.4303775 0.6264977 1.3401297 0.2358155 -0.60433537 -0.69438106 0.9833444 -0.090987206 -3.2008758 -0.6772851 -0.2605037 -0.9394381 2.401411 2.9406736 -0.5786286 1.6493535 0.45300248 0.4752703 -2.0480072 0.80648386 -0.95780224 3.8582428 -2.8758428 -0.06725973 -1.5873587 0.0830533 -2.359825 2.888643 2.2232616 5.1816435 0.07387771 -0.86134213 -0.14082214 1.8411634 -1.1734644 -3.4868534 1.8285315 -1.5238866 5.7534413 1.1687932 -1.6035912 -5.135319 -0.84896624 1.9551597 0.39405996 3.401414 -0.8623703 1.1822896 -3.93286 0.2536187 0.13054675 -1.6292078 -2.5532913 -1.9922231 1.6932735 -0.66566503 -1.2779597 -0.8335058 0.49406427 0.43802142 -1.7086799 -4.975723 -3.6600616 -1.0031354 3.6161041 -2.1245387 1.465604 1.737825 -0.51845443 2.4917357 0.5572629 -0.1767497 -2.9851253 0.27160555 3.9609423 -3.7282588 3.519737 4.133072 -0.020932704 0.008740604 3.4153714 0.40276983 -4.3746214 1.5288067 1.5810763 -0.4366906 -2.5437412 -3.4795346 1.3957075 0.2964407 -2.323551 -0.49530149 0.28617692 1.7913634 5.80626 -4.315486 -0.037104495 0.8721393 -2.8856175 0.7283968 3.4258184 -3.2097173 -7.5467973 2.2777631 0.40593898 -0.8211481 1.6807306 -0.23968273 0.72495174 -4.322942 -0.065445185 -0.47409683 -2.4728673 -2.5049133 2.5806751 -0.42972648 5.952644 2.4792187 -0.6909499 -1.7775872 -1.1572945 0.50822675 2.6737964 0.115535036 0.8987758 -1.8644696 3.643341 1.727197 -5.0529437 -4.0372605 3.2469378 -0.0071508437 -2.2767928 0.0653238 2.6301563 0.6951442 -3.6032124 2.2000148 0.39415586 1.2284536 4.0495405 0.9107915 -1.0209315 -2.6972992 -1.820787 -1.6508524 2.234348 0.88963765 0.037671953 -0.3642428 1.396679 -3.4939456 2.4182239 2.5732648 1.0271727 0.037768483 0.55468655 -0.45886636 3.6895075 1.4577811 0.76302433 2.1332183 0.0047560995 1.9222697 1.2696387 2.0522594 -2.0445728 2.5085907 -0.6020075 -1.522142 1.6335585 -4.920108 -2.0435083 -2.2440953 -5.096365 0.051693317 2.8544366 -0.5028417 -0.8231428 1.3791941 1.029569 5.411666 0.0765723 -0.32658863 1.341164 -1.1105716 -1.8410938 0.5282825 0.124341 -0.63192344 0.025888987 -1.7461329 0.039912432 -0.61755425 1.0702661 -0.5446569 0.05311227 -0.5801318 -3.5852485 1.7955498 1.213206 4.48561 3.0717182 1.0745614 -2.5784593 -0.3968382 2.0817258 -1.7290266 0.6269234 -1.1425725 -0.06969081 -0.26681462 -2.7537081 1.1076868 -2.2730653 0.21103464 -0.64116377 0.9336223 2.7180758 2.1853228 2.2075553 -2.6585662 -0.75815195 3.1727335 6.5165267 -2.637134 2.6281917 2.4652603 0.05955535 -0.34314588 -4.089773 -3.6912549 -3.0601966 5.465866 4.890514 -0.6369271 1.5959446 0.59099305 2.5040777 -0.6680937 3.1561692 0.3545697 4.1634693 -5.0761795 -0.44054765 -4.2764688 -2.5307949 0.7520224 0.7734543 1.3511086	Pseudoephedrine hydrochloride is a hydrochloride that is the monohydrochloride salt of pseudoephedrine. It has a role as a plant metabolite. It contains a pseudoephedrine(1+).
9546747	6.4772778 13.463168 4.0715013 -11.451788 4.1910906 -11.617796 -7.016582 10.71193 -9.035886 8.4566765 14.027052 -13.259069 3.7922697 -4.031543 -2.6984882 -7.047525 2.0190613 11.655807 -20.572445 1.4035686 -8.821365 -5.914417 -0.7099714 -21.715736 -7.473571 11.710802 -0.023559958 18.288235 -11.645383 -11.4502325 1.4765666 -8.71704 -3.6102254 10.783624 17.203207 10.430154 -7.071368 24.966093 -3.0508723 10.66583 -3.8198287 -14.427812 -3.579047 -7.427032 -20.310984 0.87740564 -2.8295007 6.5589547 -2.2653153 10.919096 15.272745 6.9301634 11.493475 10.6285305 9.471959 -14.0999365 2.0817914 -2.8860574 -1.8196459 -8.680631 -3.2139416 -18.950932 4.0025334 24.612314 8.371597 2.2449422 1.1998641 -3.2426708 10.298485 -4.1486616 1.3947079 -0.65775084 -12.10374 10.771919 -4.2531505 2.987628 -6.4318066 14.141392 4.7518806 5.3346577 -12.118367 -2.6991825 0.6808653 13.8694315 3.2303588 -0.60059303 6.999868 7.0994945 24.383358 -13.585542 3.6314204 10.156825 11.965395 -2.5729628 -2.5845304 -2.287655 6.2104616 -2.5888293 11.946056 12.43984 11.595949 9.20813 -10.049362 -2.0724964 -17.313778 7.7864146 4.443243 -0.54081416 7.247189 19.03382 -9.836058 6.5819116 -17.814144 -3.319322 3.3753812 1.0560036 -6.7405033 7.2055273 12.214257 16.136118 23.242537 5.300805 -12.039793 -0.61973876 10.200785 -31.210573 18.119444 22.915224 0.8368036 17.054667 21.951004 -12.591278 -9.154408 11.02914 17.212767 -4.803159 8.514501 5.9609237 26.348692 4.600656 -10.843926 1.0547965 0.07621328 9.237899 22.043665 -29.713003 -8.752806 24.315847 -18.71108 3.0535157 6.9956546 1.3151997 -15.3104315 4.2861314 -9.801309 8.466939 12.468639 22.043236 29.921299 -4.484087 -21.551432 4.6340733 -12.992267 -13.0391 15.46352 -0.22468327 13.972722 17.978302 -11.374993 13.230744 9.693956 16.991663 -1.1129129 1.9494243 -4.513812 -2.146016 28.073761 9.543039 -19.827717 -21.147146 1.8749249 2.9385908 -9.140249 1.1997907 14.941158 8.801372 -2.5523577 0.24598697 9.616469 14.264974 5.4381924 25.513847 -2.064458 -2.460449 -0.7161689 4.3016124 5.2499413 11.927833 7.5257735 3.4846504 -13.970586 -2.261277 8.150148 7.658745 5.71965 -10.836368 1.1022091 -0.53909653 1.4079183 3.5261652 -8.86686 -1.1086547 9.463884 -17.139687 0.56349105 -0.96023816 -9.546761 -4.5168357 18.789455 -5.4774356 -7.6666164 11.855675 -11.182911 10.171837 -34.296204 3.4723039 -12.293857 0.39297768 -10.8802 11.4159155 3.8600695 6.2477145 -9.956531 -10.356856 2.462348 2.6624298 24.514347 -1.601197 -10.540356 -1.7483575 -1.2150702 -3.1195476 6.4388375 -5.3428135 6.8214445 4.962151 2.5922208 -3.7926855 -5.7739143 16.24586 12.745364 -1.1342975 -1.5586236 1.6470709 4.422409 -5.214346 12.104619 -16.524485 -12.420191 -7.6465855 5.348193 -10.900277 -1.8140986 -9.252591 13.6103325 -1.1535678 3.6468573 -9.963086 14.0633955 -7.3160605 -9.984231 -4.37851 4.9901524 1.466794 4.530643 24.568407 -7.4135256 -11.147766 13.429583 -6.139778 -7.568936 -1.78549 -8.316042 -3.7426763 16.862597 6.909954 4.7357364 -6.474147 11.993394 8.99903 15.315378 2.8948004 12.566295 -2.4948363 9.500383 -12.181197 6.7013254 0.9330184 6.132992 10.398013	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a linoleic acid. It is a tautomer of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
44311686	-1.5745168 4.2842054 -2.2419193 -3.1705544 -1.8426365 -8.129246 -6.05075 1.0073686 -2.2641773 2.1351564 5.32793 -4.1330624 -0.602682 1.4365984 -0.89375293 -1.5672715 1.0168325 0.049280252 -6.529971 5.751085 -7.0154295 -4.321524 -4.5840144 -5.9764285 -0.90928555 -0.30207562 1.28561 6.043055 -1.2247598 -6.3647394 -1.6486329 -5.8708887 2.1970587 5.665237 3.0502787 4.3860908 2.1087573 1.5120527 0.120483354 3.8950167 -5.694418 1.1706008 4.4397116 -0.16467288 -4.4582987 -2.1574235 6.5590577 -3.4247773 -4.2992997 1.7477705 9.893941 0.26744926 3.8352735 2.5311565 0.68485534 -0.1816995 -0.3878938 -1.7410167 -4.2310495 0.054269917 1.1623724 -1.3015779 -0.075903 3.3111346 -3.45183 4.308494 1.6604909 1.5845428 -1.409123 2.4011955 -0.35042173 5.983358 -3.9000888 -2.7705767 -2.961637 -1.9837261 -5.2312984 4.25334 4.73333 8.337279 -2.2400358 -5.740017 0.3525104 3.7489011 0.10672775 -4.1714478 3.5181327 1.5229651 8.704247 -1.1553252 -2.276566 -3.3959377 -1.4818554 5.3556004 -4.865367 4.035919 -0.099962205 -0.38786787 -7.040379 -0.55226177 2.0465107 -3.2041862 -7.2642093 -2.7883425 4.0378127 -1.9873517 -1.5553427 -4.165441 -3.0846212 4.7974854 -1.5548861 -5.346636 -4.4894814 -1.2975087 6.9217663 -3.2327275 3.6802378 1.9034913 3.1921122 3.689128 0.9826152 -3.4613788 -6.1301665 -2.4028685 6.375011 -6.034217 8.269437 5.9119525 0.81404865 2.0070536 6.934243 1.921073 -10.442722 6.120495 7.881131 1.4383997 1.4066254 -2.7134304 5.4702797 3.4042122 -0.52618676 -1.5276028 0.7561324 4.5179152 9.764942 -4.52094 -1.6467853 6.967728 -3.0637908 -0.4950195 5.4104433 -2.8324163 -9.251969 0.7171071 1.8921978 -1.7296425 6.51669 0.46590596 1.1234185 -5.641892 -5.9680114 -0.35579923 -8.037713 -2.0565681 0.36047637 -8.513669 13.87447 3.6636574 -6.26328 -1.6606189 -2.7487903 -1.1031035 8.262011 -0.25383455 2.1489532 -4.637534 5.103258 4.2119365 -3.9527528 -1.0346689 6.185928 1.8470999 -4.329276 -1.4017404 2.2119484 -2.2764504 -5.8902235 3.9139605 -0.20011449 1.8461169 9.471312 1.7809256 1.8118541 -3.010271 -6.178537 0.5780809 3.9104443 0.36911735 0.13294664 0.3086176 -1.3007708 -8.448336 2.4100049 5.5347753 1.7366883 1.4130135 4.112016 -2.9351065 4.5178857 3.7643063 1.6321771 2.1357465 1.9899404 3.063826 4.0617948 2.5130825 -5.573703 -0.4916967 -0.508362 -0.5222997 5.1580215 -4.7048554 -4.256471 -1.2754283 -8.469812 -1.6495646 3.170232 -3.3296194 -4.0493035 0.8813523 1.7476277 5.9455676 0.69860595 -0.8512998 0.6060286 0.35419083 0.10265376 -0.60569334 0.49156225 0.5835302 0.39119244 -5.654323 -3.6259115 -0.56308377 -1.0311651 -4.169789 2.9985883 2.2668326 -6.1762476 0.13294591 5.3979664 6.430892 1.7974607 -0.32035738 -4.483549 2.499127 5.179078 -4.6906915 2.9213517 -3.7839003 -1.4532275 -2.1785002 -4.612794 -0.68158627 -5.6132874 -2.6851835 -0.8052559 3.2491703 5.5471325 2.8431087 1.1916566 -1.7620149 2.0661058 8.731718 9.088417 -5.010596 1.843684 1.3550357 -4.9502964 -3.7572784 -7.6122437 -4.8038893 -4.7053123 4.5570583 4.122653 -2.426176 0.45152065 1.2447872 3.5399191 -0.91760635 5.3725 0.053637244 6.243144 -3.5329177 2.3915749 -7.159588 1.3666381 1.4779103 1.1553799 5.29481	Loracarbef zwitterion is the zwitterionic form of loracarbef. It is a carbacephem and a zwitterion. It is a tautomer of a loracarbef.
70680324	7.994314 19.618618 6.0185003 -10.492326 6.367458 -25.006786 -4.3131924 17.60618 3.9874809 13.5441475 17.262281 -17.227297 -2.2309096 6.7474384 4.4374194 -12.206085 3.433694 -0.24424154 -32.425514 11.011494 -23.856464 -18.908028 -19.013657 -20.183882 -17.419086 9.862711 4.406148 20.041656 -10.142426 -16.46826 -0.53693426 -4.4309 1.3449479 17.497843 21.10266 9.850745 1.5588683 22.524195 -2.2350955 7.781333 -14.029895 -3.9350975 -3.9883301 -9.112689 -21.342928 0.43644267 7.6150565 0.7640037 -3.7775407 9.865333 24.39926 -0.3909127 15.290545 12.236269 19.776 -8.004558 4.301405 -3.0860598 -9.240517 -13.132659 4.5471444 -16.036783 9.957859 17.311453 -1.1865113 -0.3810073 8.311359 1.9645813 5.739887 0.66539586 -0.047913946 8.1150875 -21.53888 8.404747 -3.321875 1.6084317 -18.859537 8.906242 6.646124 7.1672773 -10.674346 -10.800241 -2.1202672 9.512092 3.581403 -3.1289403 13.982918 9.619171 20.107615 -10.23997 -4.289757 1.6215234 7.60594 2.2604945 -7.8262253 1.1800822 14.826599 -0.85977113 6.451725 6.725198 11.157751 9.956836 -11.704601 -1.4056084 -5.7964196 -1.5968746 0.65720546 -1.5870622 8.786056 24.341707 -19.879776 -3.5631423 -14.877732 -2.4691567 15.204633 -0.23715244 -2.3406875 1.0800081 15.2832775 16.439066 22.641296 -0.87380123 -26.941835 0.13032871 11.656282 -27.84131 30.411497 19.599749 -1.1025225 21.253899 18.012886 -3.4089377 -18.58116 18.963375 25.121788 0.54665613 9.340607 1.3210646 31.02871 13.916286 -3.7181194 -6.0045943 3.607181 18.400696 29.669971 -27.754313 -6.1575 29.022978 -24.565008 2.7807627 15.184667 0.64628065 -25.106594 3.1786993 -6.81992 4.709632 18.70977 23.422281 26.340229 -10.428548 -15.925855 3.6163492 -21.829294 -14.166414 10.992278 -11.566761 27.869795 14.668321 -19.559673 0.9636632 7.525172 15.468055 9.679016 -6.584517 0.16087899 -8.831444 26.938454 12.153604 -4.7759576 -12.2504835 3.0833952 0.03683961 -8.023239 -2.291244 14.032984 2.3970408 -3.9391074 -1.4666038 5.2588177 4.472124 15.420095 17.507906 0.5086399 -4.023619 -8.074617 3.8340847 2.5482202 -0.20201367 -0.9741102 -1.0821985 -11.682343 -10.822595 12.212794 19.378904 2.826108 0.78029966 3.810089 -2.515443 13.486883 13.241726 1.2049056 1.4566765 0.40217784 0.21946153 -1.4430283 10.204429 -6.998706 7.2422514 15.789026 -1.0947125 -3.7355618 -7.028907 -10.828506 8.047517 -23.054821 -9.879913 -5.0126853 0.3814566 -2.4542644 1.4877938 -1.5536075 14.017096 -8.6534 -8.577569 3.1761882 1.5668613 21.94241 -4.659704 -2.3731527 -3.715351 6.2176633 -0.36500514 0.27836987 -8.083144 14.216084 0.32394272 3.953434 -6.8415146 -5.030858 0.8788903 15.865541 6.976237 5.4117556 1.0202489 -2.595451 7.0132146 6.646392 -20.90336 -7.0833373 -4.9193444 -0.12433377 -9.698947 -2.903387 -4.0037394 9.222408 -3.2030923 5.4835763 1.5112894 12.208558 -7.420301 -1.97133 3.9984019 14.386864 0.64210093 22.92517 8.073113 -0.85767746 -13.727358 2.5815635 1.3179693 -0.49262586 -7.2267766 -10.482808 -0.19874264 17.070978 -7.1145077 -0.8434789 -7.3756747 10.141955 -2.7178595 20.373875 2.3319275 16.66185 -7.4257603 4.2740426 -20.230545 -1.6801282 8.850831 7.104153 9.640268	Isotridecanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isotridecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of an isotridecanoyl-CoA.
441336	3.8372855 9.200643 -3.5575752 -3.1964128 -5.008228 -10.105748 -9.886218 -0.3376963 2.0036483 10.365439 10.784987 -6.4263062 -2.2347739 9.74738 5.1224904 -0.56614625 13.531591 -2.2526908 -17.758299 7.9144487 -7.314128 -16.237806 -8.457269 0.6723906 -7.232495 0.9349946 -2.299525 15.197326 0.55988175 -11.513758 -2.2416165 -2.3505442 0.43465567 9.063873 8.700238 3.608584 -0.8148572 9.174294 -3.9681075 0.5744088 -7.0031657 4.6394367 12.203091 -8.657457 -1.0231994 -5.273511 3.5007954 -5.5314064 -5.1474853 5.629237 11.155009 -4.9760957 10.28529 1.0218265 5.136166 9.607428 -3.8411398 2.1591716 -5.5097656 -0.11904572 9.684804 -6.2007523 -3.4500759 11.422459 -4.7064905 -0.62017846 5.9494953 7.173739 1.9332488 -0.21119826 -5.5133843 4.503661 -9.264859 1.7303146 2.9239335 -5.6045475 -3.028446 9.218623 6.919604 9.798191 -1.908218 -4.0576606 -0.11580682 8.06162 1.5476608 -9.41746 5.95005 -1.4388956 14.914167 -2.9692512 3.2587497 -2.2124927 -2.8695502 3.2157462 -4.574072 7.8735456 0.79332113 2.3007295 -6.6190453 -4.586358 0.59428215 -10.703512 -10.562632 -3.4344473 8.04094 4.0454774 -4.777811 -12.111874 -5.119091 9.667149 -10.714218 -1.0868953 1.875593 -0.95401603 9.743997 -3.8691845 0.28486383 -0.5807951 3.6052966 6.617622 4.1094766 -1.3306874 -7.214408 -3.7891722 11.067459 -13.910932 11.965547 6.54716 -3.1733143 10.894745 6.2610865 2.0855696 -12.318789 7.9443583 12.674188 6.366844 4.3214426 0.75720936 8.625406 9.09104 -4.3590465 -0.2963668 -1.695455 3.4974413 6.0940003 -9.578723 -7.1270943 5.140378 -6.394511 -1.8218682 0.9454608 -4.4625363 -9.51112 1.1444191 3.4376013 -1.4346128 9.573821 3.1391804 4.177765 -5.1882544 -5.5175776 1.6458524 -7.992913 -4.7847047 -7.156409 -3.6813717 16.702225 5.0782576 -15.116873 -4.4294615 0.88007575 5.470238 5.105253 1.3086557 0.5428043 -8.053893 4.6024914 7.482273 -4.548358 1.9572109 0.5335367 6.0698843 -12.743685 -2.3510795 4.968176 1.8557351 -12.759088 8.029769 1.7734388 2.7591462 11.303933 4.5533586 4.344735 -5.02485 1.4877703 -1.9146183 13.1902075 0.35617575 -0.5628021 2.205491 -0.891222 -5.9699407 4.1392255 9.526687 4.505837 4.7979293 5.5076747 0.024150893 5.421408 8.089067 -2.849643 4.5375795 -1.7964278 -8.189529 6.3485155 0.87054205 -4.7769785 -1.1819166 -0.9436808 1.0309505 5.5079217 -10.229664 -5.3454537 -0.58084285 -3.6807775 -6.5297427 2.7305367 -0.84175456 3.6424255 1.8620064 4.9276705 7.1483803 4.9094124 -4.344555 -0.32239443 5.0203733 2.9241223 -0.44835782 -3.7868788 -9.056464 -3.9310858 0.17912382 -7.4328465 5.969005 -7.7407546 -7.8429074 2.7186277 5.4321995 -6.351531 -6.7371516 3.9543605 2.9492438 -3.2964787 0.12676385 -2.0871353 5.6101913 5.620721 -0.8149481 3.8172393 -0.80162144 -5.468557 0.683755 -4.1426225 3.049401 -6.1963716 -7.155163 -1.5043207 -3.0877368 2.84624 -1.953101 1.2153393 -2.0507147 -2.3962872 9.9520445 14.148263 -4.863081 -1.3530618 2.889631 -3.3032315 -4.696685 -12.9229355 -6.865994 -1.0951899 7.163662 1.9152238 -5.5163975 -7.703658 -0.13145438 8.186187 2.6777256 3.3513608 0.034124047 14.682022 -0.11502382 -1.3694558 -10.107656 6.629929 -0.45117557 1.4810243 8.179732	Mometasone furoate is a 2-furoate ester, a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, an organochlorine compound and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug and an anti-allergic agent. It derives from a mometasone.
93736	1.0308816 5.269828 -2.400634 -2.3796027 -1.4038115 -2.039804 -4.1353436 3.626814 1.2208292 1.2658583 3.9516592 -4.9483733 2.037382 6.7622733 -0.03543867 -2.5125833 3.2664006 1.1025271 -7.563307 3.2911224 -2.3096075 -1.1412381 -0.7170271 -3.5898328 -2.1015878 -1.9166408 -0.83111006 4.0057864 -2.5370693 -4.848647 0.09407211 -0.47029978 1.4852433 4.475027 2.1600935 3.0557098 2.290359 2.818038 0.92172706 -0.3456545 0.2737394 2.488552 0.04274597 -3.9898849 -2.7618494 -0.66729486 3.270701 -1.0881546 0.84413344 1.0649192 4.914296 -0.9155648 1.1218243 4.227003 0.41756624 -1.8117166 -1.4550806 -5.08782 -2.443596 -0.014029682 -0.68946636 -1.6204455 0.11325339 3.285461 -1.6556139 0.8914529 0.068453 1.9066482 0.926485 2.1769516 0.50850534 0.732592 -3.3647249 -0.9785189 -1.889729 0.12738688 -4.6052976 4.010528 5.206439 5.2855544 -0.53240603 -3.2196777 2.407927 3.1656542 -1.4636003 -0.62766516 0.62047505 1.6730763 5.886296 -4.3105125 -2.6321263 -1.2138306 0.93894786 1.5133563 -0.24540414 1.9074882 2.3721004 -0.61203057 -1.210181 0.7148133 -1.8919055 -2.8721716 -3.398881 -0.6946409 1.0461117 -0.86243284 2.0497978 -3.0080678 -0.72344065 3.9308205 -1.2858746 -1.6859416 -3.5063038 -1.2964914 3.6421828 -0.6581356 2.268966 1.1856618 2.2595081 3.5876806 2.9242382 -1.9618452 -4.6485405 -2.6586485 4.136319 -4.1783257 6.8816757 2.9366395 2.0867622 3.7927794 4.7295313 -0.0077038966 -7.0220184 3.3522773 6.8397074 2.3177288 1.0950567 -0.23508401 4.8952556 6.609848 -0.99893594 -0.94342136 -2.7306912 2.3015223 6.469854 -4.781816 -2.6848536 4.342846 -3.6904573 1.1834686 3.6766598 -0.18111067 -8.809254 0.7917337 -1.4461753 -0.06614437 3.6293294 2.3016775 2.803449 -5.0582604 -2.333238 -0.8213981 -6.191259 -0.8909398 2.742813 -4.830893 7.2085915 3.9170601 -3.8235755 0.42987156 1.2657177 -0.3730657 4.7835183 -0.27277404 1.5470909 -1.5099702 4.026951 2.6098037 0.08335423 0.93958735 3.1044712 -0.9614166 -1.8578603 -0.77987653 2.8315072 -1.6105723 -4.0804844 3.350307 -0.065193065 -0.12943068 4.7018127 1.0260267 -0.42675537 -1.3022557 -1.5141895 -1.1327348 0.31060207 -1.6769689 -0.3247974 -0.36249298 -0.6112025 -3.9489782 0.120181605 2.3960485 -0.8889815 2.6245766 1.6672938 -2.1603577 4.4206305 2.8773832 -0.28176057 3.4311054 3.1493905 2.9293032 3.345825 2.2821333 -0.9607433 2.4270768 0.47031486 -0.34790188 0.6051595 -5.5563884 -5.0251803 -0.11647937 -7.032173 -0.31090015 2.4584167 -2.78395 0.8568411 -3.7062633 1.7249174 5.5759616 0.4171255 -2.5463645 -1.2956263 1.0117956 1.4438572 0.8367785 1.5987036 0.23778586 1.8872433 -4.0501285 -2.5042326 0.42124864 -0.5359429 -2.462346 3.7735834 1.3325781 -2.5631871 0.6532625 3.2500467 2.7872458 3.4319844 -1.3987437 -2.536727 0.270492 1.41171 -3.4397912 1.1930052 -3.849493 0.1732021 -0.8180426 -5.4328732 1.0860889 -3.619604 -0.3750788 -1.7773448 -0.22814164 0.5308691 1.8631595 1.881035 -0.69210315 1.9284184 4.740092 5.3408074 -3.2670326 2.483625 0.16774046 -0.097102255 -1.4336526 -3.3614113 -3.5511394 -2.9103825 3.7938254 2.8480632 -1.8833945 1.7472463 -1.5312718 1.497195 0.006908834 1.4803724 -0.36761898 5.5041223 -3.5135915 1.4668775 -3.8630059 0.69876045 1.0581821 -0.8763394 2.3484128	Ethyl 2-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate is a member of the class of pyrazolopyrimidines that is pyrazophos in which the the thiophosphate group has been hydrolysed to the corresponding hydroxy group. The active fungicide of the profungicide pyrazophos. It has a role as an antifungal agrochemical, an insecticide, a phospholipid biosynthesis inhibitor and a fungicide. It is an ethyl ester, a pyrazolopyrimidine and an organic hydroxy compound.
2257249	-2.5014415 12.161934 -4.0392327 -4.748324 2.5919688 -10.593209 -13.492796 6.24006 -5.6249104 3.6499856 10.0969305 -11.418617 2.4057574 13.66679 4.792199 -3.59584 1.6903247 2.766346 -13.637273 6.4987473 -9.41467 -2.706951 -0.8696351 -11.060452 -0.9044093 -2.1065807 -3.5837176 9.943702 -3.739922 -6.4878993 -4.522491 -1.6165524 6.5682836 4.318068 -0.4930193 8.154094 4.463286 2.7710805 1.8117526 -0.28980708 -3.1542928 1.3604338 3.2392845 -5.987295 -4.6373005 -3.7488186 13.758742 -6.9788427 -2.658868 2.2291877 11.598209 0.20510006 5.8097515 6.7790117 -3.345754 -2.306334 -5.258702 -10.095258 -10.1633 0.95713395 -1.8737228 1.3448381 -1.5114096 1.8463567 -0.8639425 4.674949 -1.180232 2.9129426 -2.9171202 5.7077413 1.3241216 3.114364 -0.76817834 0.5609205 -3.5889904 -2.6728518 -5.0601206 10.468725 12.584263 9.592382 4.2275944 -8.824739 3.4815834 -0.3984102 -3.5243132 -2.4805546 2.3769855 -1.8976454 11.031836 -4.2069807 -3.0922997 -11.139938 0.4328486 0.4436251 0.16405237 3.30252 0.13429125 -1.6459835 -10.432982 1.3809179 -5.013782 -5.0058084 -8.801735 -4.3719707 5.5465293 0.38958716 2.6349723 -6.8697515 3.7327316 3.5916264 -6.8423967 -7.5949154 -7.493268 -5.714814 9.420823 -6.203001 4.827635 0.39435753 2.4746428 9.498029 4.068634 -4.058795 -11.806848 -4.995573 13.823279 -7.772121 8.787258 8.991502 0.9381558 1.7156441 7.2248635 -2.4572837 -12.090335 3.0819995 9.975788 5.686817 -2.0343218 -10.2679 3.5608306 7.3738484 -0.23430312 -0.83722425 0.18596901 8.023584 16.21743 -7.563112 -3.0238616 6.3168797 -10.66934 2.1138792 15.771523 -8.451109 -19.979097 0.2396701 -3.1124809 -0.8024026 6.582712 1.0027006 -0.45738307 -11.080839 -0.44881523 -0.66357756 -9.683316 -3.118383 8.9794 -6.673095 17.512804 5.925875 -4.885238 -6.0234656 -0.5545322 -3.4142146 11.9721365 -5.821409 8.118134 -6.6926165 8.390896 -2.8175795 -6.8128023 2.8273287 11.62442 -1.1981299 -7.521879 -5.2739353 6.8440228 -0.13873345 -12.575786 6.6111965 -2.494391 -1.9267302 14.715809 -1.6538948 -2.4689503 -5.07314 -11.92633 -2.7570531 4.1651473 -2.7468543 -2.5521846 -2.6628585 1.5550957 -17.202244 3.7164001 3.7055273 2.444535 3.7714489 0.75205404 -5.2929416 11.828965 5.3854437 -2.9336035 15.226547 5.155928 6.424785 9.095397 2.0668454 -2.6641338 5.108029 -3.0033443 -4.736617 5.307072 -19.154562 -10.230014 -6.3254995 -11.08285 0.42254964 15.051061 -11.4929 3.679427 -8.462347 1.1359905 15.182234 5.8264174 -3.571107 -3.464482 -0.26435995 -3.8339937 1.8795359 4.612667 1.0566763 1.6481969 -12.770519 -7.6681795 1.2501119 -1.5056584 -5.4428816 9.214872 0.66826236 -8.385568 4.2186747 3.157545 10.559685 9.578407 -3.1024191 -8.687107 -1.1648254 7.661113 -8.090381 0.7827168 -13.4296465 -0.7249618 -4.45876 -9.74931 7.7618337 -12.281903 -2.4240055 -4.2197127 2.188556 1.6201656 8.509032 4.409536 -0.8215045 3.8588498 13.929412 18.432434 -7.980148 8.956237 8.408605 0.8004621 -1.574645 -12.707893 -13.602324 -8.088914 10.784659 5.604231 -3.9219255 6.593264 -2.0036995 6.5958843 -2.2830787 2.7245302 4.610714 9.422737 -6.65715 7.6561937 -2.4673173 3.0037842 2.4891353 0.26896006 6.088692	NAV2729 is a pyrazolopyrimidine that is 4H-pyrazolo[1,5-a]pyrimidin-7-one which is substituted at positions 2, 3, and 5 by benzyl, p-chlorophenyl, and p-nitrophenyl groups, respectively. It is an inhibitor of ADP-ribosylation factor 6 (ARF6), a member of the ADP ribosylation factor family of GTP-binding proteins. It has a role as an inhibitor. It is a pyrazolopyrimidine, a C-nitro compound and a member of monochlorobenzenes.
6987	0.88120335 2.5706506 -3.7325342 -0.6032111 -2.832574 -1.0170208 -2.6981552 -0.43782562 -0.28473854 2.2624094 1.6883949 -3.6266143 0.48754853 7.496171 0.93068916 -0.34429908 2.446872 -1.5109795 -4.441428 2.9209623 -3.491643 -3.0584488 -2.9084973 -0.8136062 -2.5268257 0.34374654 -0.57512605 6.440894 -0.42248592 -2.6586812 0.5155184 -0.9217915 -0.81999457 3.6641176 4.454553 1.808287 -0.21802446 0.7000248 -2.3689444 0.6016216 -0.46654284 0.74902385 3.2022274 -1.8266187 -1.5186641 -2.930732 2.3487499 -1.2348298 0.4762079 2.6868186 3.393803 -1.2375612 1.5415053 1.2128124 0.64146656 1.1108143 0.891859 -0.3456104 -0.5988452 -0.5252799 0.6669061 -2.691126 -0.89580464 2.9441104 -1.2303023 0.17837119 1.6036049 3.6174808 0.020172674 -1.2686985 -0.38190067 2.2962077 -3.0849586 -2.3409874 0.8925931 -1.9388353 -1.6921635 4.644755 3.2426147 3.533752 -0.5491966 -0.33653164 0.99660575 3.381108 0.8033469 -2.545108 1.7042431 -2.2282388 6.6443453 -3.5006309 -0.96169746 -0.76688904 -0.32865542 0.18992214 -1.9694362 3.6435387 -0.23139067 1.9234302 -1.8973274 -0.3740997 -0.57370484 -4.8227954 -3.4793613 -0.19734655 2.8520582 -0.024195032 -1.3947328 -2.1640532 -1.7254189 1.4648786 -2.6315122 -1.3885607 -1.5158012 -1.0473458 2.0424845 -1.1250316 0.5014898 0.06983556 2.0152967 2.3254042 0.754926 0.58858716 -1.3654685 -0.5281491 2.4389815 -4.3149323 4.3995075 1.8610625 -0.78470975 2.7086039 4.0954537 0.66761196 -4.5127606 -0.37851387 3.0428143 1.0500116 1.7179011 2.5865753 2.8129365 3.5318637 -1.8993783 -0.41825458 -2.9821212 1.5288469 0.7653669 -2.0253036 -1.56212 1.0445812 -2.144852 -0.7696654 -1.4348742 -2.3815062 -5.9072948 2.161981 0.9549694 -2.615485 1.7163925 1.2585285 0.5661103 -2.5422983 -0.83025104 1.3443983 -2.5395343 -2.0781767 -1.5576324 -1.1199538 1.8741462 1.2620041 -1.1367269 -1.7881727 -1.4463065 2.0250704 0.9030912 0.7585313 -1.1265689 -2.865568 -0.05517006 3.393335 -0.985383 0.47834623 1.0001574 2.2485063 -2.0157478 -0.6483427 1.2054147 -1.1056706 -2.4437876 2.652007 0.622226 2.1099553 2.3316932 2.06083 1.736902 -2.226425 0.09369713 -0.67629635 1.7725363 -0.17512363 0.76068103 1.0835763 0.51159513 -1.4181675 1.1319529 2.2766457 0.012583055 2.055208 1.4678396 -2.3109365 1.0909749 1.218257 1.1682378 0.4134281 -0.17157425 -0.16055183 0.5073984 1.0969341 -0.0014415383 -0.06931573 -1.0633265 -0.5353533 0.82176286 -3.285532 -1.4480454 0.14145973 -1.8637849 -2.0492423 0.6923131 -0.6097743 -1.249803 -0.37550396 1.4405262 1.3085763 2.2949567 -2.4074492 2.254776 0.33204344 0.9739427 -0.3275971 1.0704827 -2.6959443 -3.121642 -0.33664766 -0.6672399 0.8168277 -1.7627522 -1.158171 0.62415355 0.90307343 -1.3992354 -2.415118 1.5740355 1.116477 -0.034333557 1.2845975 -0.5361328 1.0178024 2.3923795 -0.035997868 0.47122654 0.19186084 -1.688551 1.001916 -3.6156836 0.8540043 -3.162323 -0.09508847 1.1879253 -0.88780445 0.13256398 1.5444565 -0.14849052 -1.3664813 -1.7846141 2.3133874 2.1436238 -2.7032375 1.5542921 1.5632589 0.4385298 -3.228155 -5.0119433 -0.92998624 -0.9319535 2.8355274 1.752083 -2.3835752 -3.2048025 0.6383525 1.9153037 1.0564659 -0.549023 0.21658169 4.474299 -1.8793144 -1.7559786 -4.5939384 0.94109833 -0.8341739 -2.2048764 2.3880208	Piperitone is a p-menthane monoterpenoid that is cyclohex-2-en-1-one substituted by a methyl group at position 3 and an isopropyl group at position 6. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and a cyclic terpene ketone.
53483951	-0.90667343 3.8624113 -1.3626897 -2.8017135 1.0874729 -7.7293806 -7.601509 3.2584863 -4.6156645 3.0689752 8.965467 -8.001015 2.5632043 8.967266 5.820302 -2.2139797 2.9075844 1.0103563 -8.80252 4.3627677 -4.268517 -2.8889265 0.88944495 -6.304916 1.1026987 -0.93074286 -0.6329313 7.4347444 -3.762681 -3.1560845 -1.0161115 -1.4558564 2.9984796 2.4171891 1.1295674 3.8911214 2.474133 1.2992113 1.6849952 -0.6246165 -0.7412844 1.6737823 0.42708716 -5.1393123 1.3654925 -2.1128285 7.9264445 -3.9753203 0.3342704 3.678535 6.3120556 0.8407305 1.639846 2.5294259 -2.543763 -0.16585594 -5.8318877 -4.1151814 -2.1784906 0.093721196 -2.776054 -1.2683231 -2.2766142 0.958959 0.3167076 1.618734 -0.13988087 0.6774818 -0.2999301 0.9653672 3.052266 0.0064912736 -0.9712052 1.0959125 -2.4579632 -2.6205957 -7.188789 9.454611 6.663681 6.4328423 2.4287162 -2.6787522 1.5808321 0.27791715 -0.35977626 -1.1044781 -0.76319945 -2.9807696 8.506186 -4.0394635 -0.97682106 -7.364543 0.21473198 -0.6038096 0.7234012 -0.85790366 0.38502133 -0.14667344 -6.1723814 1.155789 -1.3128778 -5.671325 -4.8928957 -1.7230067 3.758858 2.542555 0.32059062 -4.7322326 2.83678 -0.22139534 -3.5216916 -2.1266017 -3.828538 -2.7817838 6.2098227 -3.2955527 1.2969055 0.5063383 1.875891 6.858752 2.889814 -0.86067325 -2.2393186 -2.3747725 7.927228 -6.8013945 3.559949 6.194083 -2.557618 1.0902072 3.2124023 0.6978705 -6.2597094 -0.12943584 6.5472193 3.5039752 -2.6417897 -5.508372 1.1812522 6.064508 -1.0426794 -0.25061715 -0.028757162 4.4917793 9.695332 -6.4189563 -1.1017252 1.487462 -6.0769324 -0.13491137 7.54874 -4.6464868 -11.191249 3.0570152 -2.9176373 0.057063863 1.1421894 0.81876343 0.9103644 -7.912027 -0.7353519 0.38010365 -0.64446425 -3.2461917 9.586626 -1.1114857 7.9911585 4.84993 -1.9874436 -3.505466 -0.3063393 2.4651237 4.940666 -0.7284503 1.411648 -1.3164389 4.9963126 -1.3663845 -4.004827 1.903145 5.8923264 -1.33867 -7.81681 -3.481819 2.9831808 0.07365681 -7.636326 1.3828194 -1.6017673 0.4781173 6.847682 -1.3611348 -0.082221255 -0.5893818 -4.670806 -1.0504702 5.327985 -0.58885574 -0.8038817 -0.75665206 2.2942357 -8.067904 1.0015409 2.1667993 -0.11192761 0.074855745 -0.2994092 -3.4965377 6.25258 1.5468961 -2.0039828 6.368592 2.8988671 -0.15948299 4.4845624 2.0444078 -0.26056975 2.5092793 -1.8141582 -3.964689 1.7636847 -7.2253056 -7.211674 -4.0710497 -5.794013 1.813775 6.1553993 -3.1380277 1.8513708 -3.0950177 3.2761679 10.051802 3.9636598 -3.163446 -3.7010863 -1.7230333 -3.18564 0.9810188 -0.4904765 -2.586965 -0.16555513 -5.415183 -3.7304492 -0.48053437 -0.29054716 -1.3777868 2.706443 -0.23892552 -5.2457933 2.681618 0.7594511 6.338927 3.764585 -0.32598966 -3.4676576 -0.48780584 4.252172 -2.5854852 -0.6903909 -7.9990034 -0.019630522 -3.7782207 -6.1517797 3.3048718 -7.8989844 0.17207062 -0.5163258 0.22812039 1.3144429 5.2335224 2.3546894 -3.345213 -0.083086684 8.105768 7.501912 -2.4775808 4.017452 7.24465 1.6103216 -0.5822414 -8.059416 -5.021171 -3.8013635 8.331042 3.3888884 -1.965316 3.4584472 -0.48530298 5.8557806 2.632226 0.5187079 1.8489552 4.4478836 -1.5469444 2.7592032 -2.807707 1.6847565 -0.4810152 0.6250352 3.759368	2-(4-hydroxyphenyl)-5-(E)-propenylbenzofuran is a member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a plant metabolite and a NF-kappaB inhibitor. It is a member of benzofurans and a member of phenols.
86290208	4.0101423 5.1618643 3.1594594 -11.951389 2.7582023 -7.7184005 -4.025573 9.572282 -8.933543 4.8189063 8.249745 -13.881218 1.7987914 -6.279837 -4.249882 -7.8830433 -3.0771317 8.344789 -12.106249 -1.6622385 -9.5478945 -5.501385 0.6907559 -20.629883 -2.7785738 12.232261 1.1102018 12.676321 -9.31079 -9.008889 0.5212225 -8.9274845 -1.3263206 9.427236 9.7176285 8.447215 -8.107419 21.679815 -3.135381 13.492524 -4.935681 -14.692507 -0.24223137 -3.964486 -16.56784 -0.38929126 -4.7610703 5.1610203 -1.522087 10.04064 11.305017 5.6136365 8.685478 9.463602 7.795405 -11.112833 3.8408341 -3.8891416 0.3554124 -3.779388 -3.370042 -16.902533 1.6223493 18.964983 9.721729 1.608808 -1.1825243 -2.593156 6.251561 -3.1237836 -0.30739743 -2.1578248 -7.9177704 9.231598 -4.6849837 0.139851 -1.23551 8.257217 1.4878286 2.1667027 -10.840055 -4.039523 0.037821002 10.069514 3.9104252 -0.55535245 5.4297366 6.100442 17.152386 -8.554254 4.192876 11.31189 8.017154 -1.5595187 0.7338015 -1.6083912 2.88314 -1.0360254 8.475621 11.220559 8.557533 7.3728437 -7.900442 -1.7473283 -15.267118 8.638571 2.9306655 1.2465937 4.988795 15.092779 -7.2884603 8.989671 -12.681581 -2.0018225 1.7830588 -0.9083564 -0.8966007 5.2881203 9.73587 14.028155 18.378395 5.348257 -10.733326 -1.8041525 4.701366 -21.648787 11.095642 16.833199 3.0036614 8.688299 18.62199 -11.261065 -6.649133 6.8141017 10.1364975 -3.6922886 7.3636856 5.0577745 21.43409 -1.5552571 -10.878923 1.7984811 0.29667553 8.344328 16.61733 -22.979355 -7.3565807 16.003754 -11.367416 3.1016405 4.5204372 0.23526879 -10.775189 3.866293 -8.208136 5.1129766 10.114072 15.808638 22.20946 -0.43595344 -16.388205 3.6093392 -8.799578 -12.508489 11.04549 0.2255671 8.961208 14.499461 -8.171031 11.839084 6.5426164 13.538495 -3.3434937 2.593778 -3.8101277 -2.1139984 20.713873 8.279989 -19.252691 -21.991966 4.0343466 2.131102 -7.3635197 3.2299793 11.163378 7.1084075 -4.5612655 2.2498953 8.667087 15.036853 4.3426332 21.144617 -5.0215263 -0.72182727 -2.9336627 1.5352049 1.9414271 11.510081 7.7570076 2.0264719 -12.324106 -1.6385463 5.722379 6.9042983 2.549733 -12.3850155 2.3031561 1.4300803 0.65003556 2.7480476 -7.8672185 -1.8200635 7.894108 -14.587114 0.99023515 -2.1349986 -12.410966 -3.965878 13.750313 -4.9273458 -5.438007 9.180267 -9.23988 7.871736 -29.03881 3.6225119 -7.1728005 0.94336027 -11.676522 11.150818 0.24186659 3.2171917 -10.145653 -8.671936 2.7828035 1.7781187 19.16922 0.12670635 -6.0379915 3.0110846 -0.8221767 -4.509444 4.7691507 -3.897532 5.2902174 4.029849 4.817921 -3.3389542 -7.1242743 10.628756 10.175194 -1.9491115 -3.066305 3.066147 2.0308602 -3.77085 10.32008 -11.166313 -10.247034 -7.2229347 3.3633912 -9.357272 0.06557058 -6.6542335 9.516807 0.7734834 -0.06638038 -10.529601 12.370423 -5.2372847 -8.754556 -6.4051995 4.719227 5.66723 1.5675565 16.214369 -5.771187 -6.9147015 10.024016 -7.205885 -9.094467 -1.951657 -4.8823357 -4.8145924 13.325593 6.8398275 2.9681659 -3.096103 9.324142 7.369884 14.862557 5.271283 9.366874 -0.782483 4.9553733 -13.4497 9.163936 -0.78445697 7.2424784 8.9946995	8-PAHSA(1-) is a long-chain fatty acid anion that is the conjugate base of 8-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of an 8-PAHSA.
445100	1.6549199 6.7885766 0.27466053 -1.8737265 5.849859 -7.7815294 -2.9172473 3.7089045 -1.4034642 2.681169 8.109913 -6.196473 1.4437777 7.554997 2.317792 -2.392587 -2.182312 0.32695293 -10.902191 5.294792 -4.9912195 -6.457431 -2.6563857 -4.453191 -5.507267 1.5061121 -1.8974559 7.315174 -3.0098767 -5.300581 -2.2751653 -1.9455374 1.4852086 1.8805354 3.033068 5.3821554 0.22309834 8.484454 0.42636198 1.3163857 -3.4064016 0.108723775 -2.3037248 -2.1830716 -5.2256436 1.2397805 7.572916 -3.8589306 -1.0036517 -1.0880456 8.167286 -2.6703784 4.512889 0.94224674 3.9066205 -4.219778 -0.466873 -2.494284 -5.821901 -2.5418968 0.75395167 -1.9718833 2.452116 2.5761433 0.08531314 3.6463537 1.0653639 -0.47953677 1.4606285 -0.9433727 0.06891854 0.6269019 -2.3506427 4.7203975 0.122062355 -0.1143367 -6.5454917 4.1424804 5.0159454 3.6148548 -0.07689151 -3.8614883 -1.3332791 -0.30990592 -0.98613197 -2.9093618 2.9270508 1.2436085 6.675457 0.4382923 -2.9185274 -2.2405431 3.1723523 -0.09122579 -2.3854327 2.056455 5.8249307 -2.4728203 -0.41928613 2.0577207 0.5524942 2.0714078 -2.2451205 -1.2597387 -4.3300834 0.39244056 0.9204106 -6.842814 5.309979 6.1459994 -8.119678 -2.9011967 -5.3816752 -0.62130165 5.939071 2.4259381 -1.1999683 0.47364226 1.3111638 3.6450844 5.760004 -0.7714997 -8.093319 -2.5473154 5.1756687 -11.388597 8.716684 8.50141 -0.8613745 4.611423 2.5322673 -3.6146095 -5.5890517 2.7433372 3.5766594 4.1792355 2.977604 -4.357635 6.8441596 2.9087927 -0.3561993 1.864941 0.08623162 3.5788207 11.548947 -5.5419283 0.90123993 8.621884 -5.1927776 1.2716088 7.367713 -2.3624191 -10.522289 -0.8752182 -1.9479766 4.1251736 3.0873697 4.397606 5.455142 -2.3566575 -2.741741 3.4177008 -7.1432114 -1.9603758 5.9805937 -3.498992 7.086977 6.633952 -4.3050504 -1.2344606 6.2805448 5.816525 5.0272975 -1.2620624 3.304383 -2.1202276 13.068697 1.5426217 -4.222129 -1.1244707 2.7481158 1.0043602 -5.744481 -6.1736217 3.9130359 2.0827663 -6.611506 2.2756793 -1.2243112 -0.17237951 8.375462 5.5371146 -0.3134235 -3.8999145 -4.911456 -0.48945463 1.4338378 0.95049226 -1.7029896 -0.14534332 -4.7707396 -6.081441 3.2270677 1.7562916 4.419763 1.4079298 0.20668931 -1.7151638 5.424284 5.1843615 -3.3555155 3.0626972 -1.157799 1.550172 -0.2617128 1.3733549 -1.6776624 4.4292746 3.594386 -2.2147002 -0.027040116 -3.274541 -4.7166862 -2.410198 -4.735197 -3.6720357 3.9466946 -3.2333596 3.180771 -2.6456833 3.2336662 8.208323 0.19617517 -2.195355 0.5698863 0.15793532 0.046502583 0.16354251 -1.6135212 -0.16759649 1.192532 -2.0487168 -0.14733222 -1.3341362 2.5976849 -1.8212463 2.1272376 0.15798467 -2.222179 2.857276 -1.378313 7.2489476 6.188639 -1.6139846 -4.094813 -0.7591029 2.166415 -5.5952663 -0.74999344 -5.7006755 2.0929687 -3.0254579 -2.2360108 -0.8324939 1.9809127 -1.1829925 0.3697071 -0.43864524 2.3370602 1.8136686 0.2706349 1.2977412 5.470274 3.5022497 10.128869 0.21129282 3.2792134 -1.3208575 2.2065296 -1.8838253 -2.5234022 -6.79647 -5.933047 3.2935138 3.459054 -2.4364383 4.7713356 -1.68852 1.9640946 -1.0289309 5.513259 2.7918308 4.529406 -4.4730606 6.141987 -3.1875472 -3.573615 3.9626558 3.2791297 3.8355525	P-nitrophenylphosphocholine is a phosphocholine that is the 4-nitrophenyl ester of choline phosphate. It has a role as an epitope and a hapten.
40466930	-0.81967604 3.5459573 -3.1025362 -1.803657 2.4133499 -3.995491 -8.459277 3.3580976 -1.8623782 3.3813262 4.7748365 -5.805918 0.8494263 7.0578766 0.56997764 -3.3432229 4.8474836 2.2042437 -10.878385 3.2667146 -2.1807806 -2.804591 -3.9674978 -6.136124 0.4025915 1.14786 -2.4917834 7.391247 -1.469179 -6.251815 2.0072446 -2.3834229 1.0972 5.00773 2.6226795 1.0188553 3.4891646 8.088524 -2.0833673 -5.5136023 -4.7310753 -0.65305024 4.2582035 -7.315455 -4.512171 -4.3019495 5.8873553 -3.621862 -1.1596587 1.9397151 6.604734 -1.5834389 5.752416 2.563535 -4.4675856 0.4084322 -3.1384783 -3.341158 -4.044729 -1.7246941 0.032017015 -0.7385601 -1.2471776 7.2337794 1.4824682 1.1651429 0.32823056 -1.9780952 -1.187489 4.2288957 -1.7721128 0.46621764 -1.6013184 1.808245 -2.7639942 0.35841018 -1.1105474 6.0131216 8.937092 7.9979234 3.3850377 -2.1445048 0.8332181 3.6988485 -3.1607113 -4.296921 4.614132 -1.8258502 9.877868 -1.82194 -2.6792789 -6.590679 -1.398337 -2.895651 0.5031574 2.0462077 0.15669096 0.17542806 -4.328409 2.6862593 1.2726561 -4.0282216 -4.8772373 -0.61395717 0.63384867 6.6727734 2.0852783 -4.0390615 -0.80345666 5.3367615 -4.2354574 -1.5371712 -2.2846794 -4.987673 8.349534 -2.5317223 2.7548244 1.9279066 0.58781314 7.155769 3.7256753 -2.2908344 -5.040199 1.0744021 6.91557 -8.7606945 6.578383 4.493982 0.6726176 4.951685 5.7647285 -3.0945914 -8.375327 1.1794999 9.072813 3.8337169 0.4661431 -1.910655 2.9523904 3.7105484 -3.2325118 1.7099895 4.0512776 1.0720496 4.82219 -6.689386 -4.389244 3.5693867 -9.347536 1.6848463 5.5901337 -6.136752 -9.01901 2.521606 -1.6356697 -0.045442715 3.4817147 2.3243394 1.5955583 -4.046642 0.67115176 -1.2538335 -3.8178623 -2.4757483 3.7500215 -2.4962003 10.327048 4.1529274 -2.8109367 -1.9286255 -0.073590696 1.2261214 7.0093565 -3.1286137 2.901608 -5.6754084 4.660952 -2.453717 -8.909161 -0.3861969 4.590566 1.585014 -4.175549 -4.39764 4.9243855 0.6299856 -8.485337 3.9010086 1.2754593 1.7015629 9.808483 -0.9830049 -4.7088647 0.17384452 -2.1479356 -3.464182 3.1162426 0.31598955 1.8312676 1.6388241 3.0546086 -6.477301 2.5439417 1.3899571 2.380806 0.07453892 -0.8576421 -1.2307742 4.691178 1.7985735 -3.1810021 7.9912467 3.4801707 -2.9231064 5.782139 2.4662426 -2.3751245 5.4616613 -0.35389516 -0.8872045 5.3835964 -9.006276 -6.609866 -2.9355724 -6.361504 -0.49101138 2.6721404 -3.4410877 4.234814 -0.15848395 2.6765215 9.3838005 2.9767559 -2.4564295 -1.9336674 1.4546711 -1.4162664 2.0329506 -1.2343268 -1.4824022 2.7598617 -5.7748685 -4.2032003 2.4404242 -2.8657377 -3.0818045 4.4447126 1.9769324 -6.4955964 1.3074034 3.9448023 6.1884737 7.591574 2.0891283 -4.186764 -0.045872226 4.82449 -6.0706663 1.369431 -7.151501 -2.2018793 -0.7959241 -5.295844 0.5117788 -4.7881703 -2.810291 -0.23720048 -0.39347184 3.691412 1.1340923 3.884345 -4.385208 0.8844104 11.433288 13.620191 -5.1334853 0.9322976 9.039028 -2.6113348 -2.942012 -10.642147 -9.872993 -8.926616 5.8520584 2.7386665 -2.4156044 0.42377153 -2.6590185 6.2070713 1.4295967 2.7913609 2.5161927 11.608841 -2.7322469 2.0986836 -9.419946 2.3248365 3.7695467 5.55404 6.8169312	(R)-citalopram(1+) is a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of (R)-citalopram. It is a conjugate acid of a (R)-citalopram. It is an enantiomer of an escitalopram(1+).
25137877	1.7306018 7.2369857 -2.2830393 -3.4768803 8.071846 -8.815706 -11.102367 4.5378866 -9.446901 5.4966726 12.084253 -10.00878 2.5772545 17.812668 7.750052 -7.3327518 2.6179178 2.971799 -14.398842 5.119958 -3.287292 -3.9086332 -3.3330543 -5.7983966 -1.8406469 3.129572 -2.4234905 12.179283 -2.636394 -11.646447 -2.438673 -5.1147346 2.6750598 0.9848302 4.1878633 6.550376 3.9262347 7.2629395 0.33640754 0.039644968 -3.5998533 -1.0279365 3.0128412 -2.6537676 -6.190787 1.970796 10.6114235 -6.4089403 1.2611785 -5.64206 7.802849 -1.8574417 7.16409 1.0450879 -2.9546385 -3.9506745 -7.0214157 -4.500962 -4.5013223 -3.617556 2.8294713 -1.2691045 -2.0319362 2.9301512 -0.28896582 5.263927 -3.994185 -2.0691757 -3.6594653 -2.9977071 1.9960315 -1.0407254 -2.2011805 0.43818295 -0.18405896 -0.93730175 -9.155223 9.791257 8.193643 10.912154 5.9892073 -1.7119282 1.0635786 5.1085157 -4.5353494 0.11480282 1.2568778 -5.4187536 11.242687 -2.4768252 -3.3998609 -7.042534 5.659464 -2.7699978 -1.3019172 4.209535 -0.7958884 2.162792 -8.378144 3.6617837 -2.201014 -5.06358 -4.298291 1.1171491 -3.6208234 5.6028037 2.4878566 -6.576862 7.096674 5.500844 -4.7427864 -1.7765584 -11.543201 -8.956195 9.376071 2.001873 2.0288553 3.9865923 2.1532938 11.88993 8.796442 -4.5580926 -3.10243 3.7105846 11.301701 -21.197826 10.466982 10.455796 1.0400306 6.642841 6.5667686 -5.0446496 -9.243284 1.0056745 9.584083 6.6171746 -0.72890216 -8.455371 4.1345644 7.175375 -4.299702 6.1445513 7.3221874 3.733508 15.993152 -8.140848 -3.6993754 5.908888 -8.866083 -0.9210303 12.1629095 -9.825511 -19.247467 3.0456514 -4.329897 -0.8631872 -2.1825 1.9328108 9.042009 -8.184705 0.62515473 6.48853 -6.0099444 -6.0069747 10.20639 -0.70186174 10.519016 9.707942 -0.47076654 -0.8872275 3.684688 5.922719 7.275642 3.3492582 4.387114 -0.12570673 10.999263 -1.6206045 -10.266409 -0.5101207 9.418735 1.3191936 -9.732049 -13.124098 6.208065 -0.27162075 -16.138132 4.695356 -4.9386606 0.37069517 17.182302 2.7800496 -1.1714568 -3.1559005 -2.310085 -1.2829982 3.7925882 0.6100473 2.3034644 2.0701866 5.824885 -12.116986 0.6306857 -1.333498 4.8794866 2.060103 1.8578181 -9.626713 10.181716 -0.4793597 -2.7782133 9.814398 4.5004563 0.629147 4.1014094 1.7702576 0.61867416 2.8489907 -0.535897 -5.3624363 5.1253653 -6.380395 -8.786884 -7.5883317 -8.718195 -1.9557347 1.8231363 -6.5823784 6.4115577 -1.5039817 8.090039 10.37139 6.743703 -3.4427147 -0.080642335 -3.7159796 -2.9767222 -0.97726953 -4.8657546 -4.241948 -2.6960428 -10.539969 -6.487492 -0.48107263 -0.79024446 2.4327533 4.8867373 1.6454782 -6.5379486 4.6164036 2.108775 15.68802 8.347346 -1.6245978 -3.1260743 -1.8938279 6.915696 -1.6289586 -5.8410287 -15.083872 3.31669 -6.648373 -10.072547 -0.32018447 -3.9431293 1.0603259 0.39512765 1.1677139 3.7049816 5.5083036 0.29165313 -4.9832644 5.322286 14.459814 7.8883605 -0.6893475 3.380918 10.760994 -0.1715957 -6.077633 -10.250065 -4.889874 -7.6297526 9.083113 4.620152 -0.004216455 7.3599815 -1.1366565 5.2189775 2.9093525 4.79237 6.8853464 7.669315 -3.7518234 8.211877 -5.6116414 -1.0647564 7.4878283 4.8293276 4.489734	Yo-Pro-3 is an unsymmetrical C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a member of 1,3-benzoxazoles, an organic iodide salt, an ammonium salt, a cyanine dye and a member of quinolines. It contains a Yo-Pro-3(2+).
70698360	7.5413938 5.4517946 -2.1448941 -4.994457 -5.593385 -7.2366567 -4.354499 0.6347888 0.484604 8.87677 7.396086 -9.3520775 -1.5503595 9.057128 -0.6687591 -0.694691 7.8626285 -2.1887543 -7.9882693 5.9412436 -11.003652 -8.969635 -10.388534 -3.9820943 -9.949853 3.9029052 2.1854014 17.833435 -1.9976825 -6.922177 1.2978148 0.4990666 -2.2909257 7.611608 12.765031 0.36071596 -2.6329331 5.0359483 -6.811152 3.5123947 -5.6177216 -0.31978318 11.069636 -0.7877457 -3.8044124 -3.0820398 3.774914 -1.4075661 -3.0572212 6.2043824 7.437074 -3.3857157 5.1668534 0.20095721 2.9014063 5.6971717 2.5949247 5.6130958 -1.5387319 0.009187177 4.555359 -8.8344345 -2.3038287 11.541432 -3.4310262 -0.7989012 4.065459 4.836941 3.903316 -4.1022844 -5.144045 3.5893698 -6.1825614 -1.7607759 3.1815963 -6.3527694 -2.9700694 9.779578 4.179996 5.269611 -4.942098 -2.2261367 -1.7157235 8.9078045 3.6263928 -9.135248 4.453185 -3.003511 14.515753 -5.8869357 4.734775 -1.5615091 -4.1018047 2.037983 -4.614622 6.8683066 -2.5378172 1.0319643 -4.6359406 -0.32458925 1.4413233 -8.903845 -9.944151 0.32848248 4.056781 4.7102337 -9.201496 -7.9687295 -7.1494823 10.068204 -9.461161 1.4227569 3.671175 0.43581522 7.37348 -6.3220296 0.3070804 -0.39083773 7.259399 10.004059 5.284554 3.751974 -4.9291215 -3.0040703 6.8416424 -12.128826 12.37227 7.116371 -4.813973 7.5935183 7.96864 0.2236193 -10.904713 1.967903 8.479078 1.7480547 7.16108 5.6067715 10.933203 5.65325 -7.1687355 0.94878966 0.9602534 7.4805136 0.35886067 -6.2448688 -6.1960998 6.481607 -4.31184 0.061651662 -5.1938353 -2.672257 -7.9569016 2.7781496 5.3157597 -4.131533 6.433358 4.3390226 6.583489 -2.7154613 -8.542341 2.7893941 -7.290731 -7.3649206 -11.775098 -5.195015 8.757791 2.910935 -5.388695 -1.9590502 -2.7508125 5.2861514 0.57324517 2.3026738 -4.0033627 -4.97313 1.0603836 10.786292 -4.8995924 -2.0372808 0.2112807 7.2911105 -7.3910937 0.86883414 6.674534 1.1465411 -1.3929267 0.5597305 4.6527452 6.667359 8.183647 10.37946 5.0596285 -8.037607 0.49397653 2.2060375 6.970503 2.215363 2.9741344 3.3218045 1.8885884 1.3060554 7.4656878 9.187337 4.88245 5.0328555 4.567045 -0.17348316 2.6041796 6.6579247 -0.92581093 -3.7777905 -5.604709 -6.5256066 2.1642604 3.088575 0.066954195 -5.633055 -0.8003551 1.0918041 4.8574142 -5.5396895 -5.835676 1.0321685 -2.8712277 -6.8987026 -4.5210185 0.75596654 -3.6850038 7.9013987 -0.6993848 -0.68723214 3.093915 -1.4843327 4.3152966 3.0178485 5.648416 0.5195951 0.63534796 -7.496005 -5.818435 -2.36927 -4.082097 1.4284575 -5.0868144 -0.71684784 -1.0166787 5.7375765 -3.7579713 -5.1752 5.226915 1.4694761 -1.5209726 4.7847567 -1.8840626 7.5528235 7.4666095 -5.0270815 0.8503076 2.6751194 -5.2203655 1.2285146 -4.8811593 0.56973195 -5.0275726 -2.1193771 1.7672912 -2.9255688 7.365273 -1.4205366 -2.4627204 -3.5699925 -2.8399565 8.267103 9.753043 -1.9211779 0.19705005 -2.7181332 -3.134825 -9.37125 -11.68644 -4.123192 -0.7253683 1.0889778 3.0028408 -7.7507234 -12.261749 -2.6442423 11.542544 4.5739627 5.690463 -0.18328038 12.844869 -2.4659972 -5.0307403 -13.618419 1.0823315 -3.6605473 2.157981 5.770181	(25S)-dafachronate is a steroid acid anion that is the conjugate base of (25S)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5alpha,25S)-3-oxocholestan-26-oic acid.
71616	-0.7598224 7.493517 -2.801057 -3.4482048 3.3267145 -7.659115 -13.538346 5.7109804 -1.4149555 5.5462165 4.82806 -7.2212477 0.067061454 11.458338 1.6765356 -1.6635222 3.8307796 0.37358993 -13.880251 5.491239 -11.090996 -0.9749323 -3.0886436 -7.58437 -5.2896614 -0.12775685 -0.105593905 6.793182 1.1532972 -4.3597555 2.3284404 2.6333282 4.6413774 6.086206 1.2596434 1.8000813 11.84748 3.1802266 -0.14910157 -4.3244095 -5.3868704 -0.12593052 2.5191674 -4.8839164 -6.551156 -3.0285654 7.4171014 -5.883456 1.0147871 0.78729385 6.170304 2.3859391 6.709905 2.9699645 -2.9496794 1.9797442 0.37444472 -6.8697734 -5.394204 -4.632432 0.9017547 -3.6497185 3.0568705 4.2770486 -1.0384862 -0.5772786 1.1443276 -1.2533989 0.9395968 4.6947937 -3.5981631 2.9477005 -2.3924265 -0.4182855 -4.5795317 1.7266562 -0.5937835 5.5894337 10.757947 4.8597226 5.7228756 -0.9108567 3.9381647 1.2613008 -0.9124764 -3.025738 6.0657015 1.1103731 11.673442 -4.2149234 -7.762508 -11.584834 1.6498884 -3.4728155 0.41604567 3.0881083 0.5380745 0.7496134 -6.634708 2.5021796 0.11920044 -2.3538568 -2.8180504 -2.6434343 1.0153596 2.7650352 0.99303377 3.253102 -0.6895206 5.930777 -4.271639 -3.2838945 -2.601866 -6.9874697 5.203558 -6.064454 2.139929 5.949683 3.9530873 6.8833623 6.729147 -5.845068 -10.044764 0.3666201 5.823122 -4.0515203 11.656297 7.733898 2.0689301 3.934251 6.9153867 0.33767056 -12.941228 3.6449542 13.264381 5.2476044 -0.820591 -5.7729692 5.3540316 4.870162 -0.28939313 1.5889767 4.687774 6.519078 7.935585 -14.496008 -4.4055715 5.5424333 -12.035416 2.7104652 7.48948 -6.888968 -11.249788 4.112389 -3.2939508 -3.0776062 7.2962804 4.6038966 2.6839418 -7.024124 2.4646215 -1.5395573 -6.8496943 -3.8263593 -0.6947356 -7.9701853 14.938952 0.7382736 -1.1149719 -1.4686791 -2.2292452 -5.4296603 13.112324 -3.6610987 8.589684 -7.4106355 3.9297156 -3.7578912 -3.455745 2.252991 9.403564 -0.6019646 -1.4133506 -3.7884922 12.793792 -0.6015803 -8.043242 3.1637564 -1.048404 0.2941506 16.594786 -1.5655783 -3.8787985 -6.6191897 -0.45378578 -4.6716766 -1.3100954 -4.981393 -1.7189556 0.2789895 7.960247 -5.2264414 2.378909 1.3239734 -2.6756182 5.6223593 -0.6817016 -3.767478 10.987315 4.195537 0.53265715 9.289197 5.8945045 9.676307 7.4643364 6.312802 -1.9418164 6.5765977 -5.1056075 -1.3769058 6.0068398 -16.351322 -10.263799 -4.58152 -8.875651 -1.4028301 4.5880275 -3.4108334 5.6650476 -4.914149 1.022869 12.536167 2.5640032 -3.4984825 0.037596874 5.0337405 -0.92760944 5.2705474 3.0760343 -0.7323204 2.231159 -5.5282435 -6.586302 5.3377557 2.5515535 0.14764923 6.012746 2.5132813 -7.876991 -2.0156865 5.571217 8.161508 11.243398 -0.4465003 -8.726477 0.7074369 3.0595088 -8.623219 1.1122769 -6.4953012 -4.8550715 1.2267318 -3.586128 6.4707584 -7.989189 -3.792182 -2.8159971 -0.8384485 0.78847647 3.4867058 4.0232606 0.56888235 3.0091732 6.862221 17.772392 -8.084048 2.3513942 3.59538 -3.4900506 -0.40228108 -5.628975 -3.961003 -5.215407 7.1629186 3.2006853 -4.506153 -0.0893829 -6.742695 0.2674539 -1.6028739 6.056353 3.202563 8.816977 -5.658524 1.2609783 -9.10819 1.3140643 6.945185 2.3848352 2.6973596	Voriconazole is a triazole-based antifungal agent used for the treatment of esophageal candidiasis, invasive pulmonary aspergillosis, and serious fungal infections caused by Scedosporium apiospermum and Fusarium spp. It is an inhibitor of cytochrome P450 2C9 (CYP2C9) and CYP3A4. It has a role as a P450 inhibitor. It is a member of pyrimidines, a difluorobenzene, a tertiary alcohol, a triazole antifungal drug and a conazole antifungal drug.
227939	0.5377412 1.7240189 -0.74578536 -2.4114208 0.40045044 -2.513025 -0.54644275 2.217315 -2.4998329 0.84400004 2.155837 -4.9722314 0.35759872 -0.9301253 -1.5703874 -1.725775 -1.0622379 0.20790273 -4.4727216 1.1924268 -2.886602 -2.7285008 -0.40190208 -3.9281769 -0.81051534 1.8083811 -0.032967404 1.3461515 -2.1774912 -3.2147908 0.29431742 -1.3589213 0.63286406 2.941397 2.1429856 2.410946 -1.6876992 3.5366905 0.17957328 3.5371277 -1.332169 -1.3716731 -0.58204895 -0.9791203 -3.9728765 0.7426006 -0.8681076 1.1528566 -0.71336347 2.4256237 2.0459952 1.1489594 0.41841346 2.0155191 1.4491147 -0.93270785 0.9872714 -0.6263612 0.047706023 -1.5913457 -1.0840545 -3.86864 2.5404587 5.039415 -0.33902648 1.9053854 0.84154296 0.29396278 0.07672795 0.6080941 0.5888983 0.51151794 -2.7634494 0.67336196 -1.3570777 -0.05400692 -0.57360244 1.7552787 0.12825853 1.7075683 -2.9919076 -1.0202643 0.05737625 2.9953187 1.4044013 -1.4913219 0.50794995 1.5036253 3.5099764 -0.9031863 0.24360266 1.3101732 0.40464038 0.78080237 -0.017303571 0.9399002 0.47529626 -0.5389787 0.34388992 1.5210644 1.9322711 1.5777233 -1.642599 -0.9124212 -2.116213 0.7032415 0.005079657 0.8639408 -0.45257232 1.9720778 -1.4817301 -0.059027866 -2.9862173 -0.63481903 0.08806583 -0.63087356 0.9818236 2.1165543 2.4314563 3.0504985 2.11997 1.0189958 -3.0096037 -0.61396223 0.51550955 -2.9882612 3.1843946 3.9043963 -0.34037197 0.4933833 4.47259 -0.59281445 -2.189619 2.0155628 3.0817654 -0.36542535 0.22617729 1.0699018 5.775432 -0.44324237 -1.535357 0.533324 0.1316145 2.0335445 4.577403 -4.94359 -2.3205476 3.241054 -2.1362886 1.3290796 0.88736933 -0.4431051 -3.1629906 1.4506193 -0.776665 1.2905794 3.3088288 3.0756361 3.4986758 -0.45568806 -3.2842162 0.48088047 -1.5555235 -2.658745 1.5416663 -1.8161529 4.15021 2.7013028 -1.6299624 1.1676441 0.6329938 3.2815335 0.38739577 0.5410207 -0.82924294 -0.38716292 6.1198964 2.639387 -4.174715 -5.347072 1.55799 -0.68417645 -2.9970891 0.3719769 3.561946 2.2609196 -1.2067673 -0.5020139 2.298239 2.3528554 1.8905874 4.1100616 0.38193658 -1.5962641 -0.639022 0.83060145 0.6010012 1.8784562 1.3264517 -0.6139524 -2.826021 -0.6099484 0.7428704 1.2274837 0.21776043 -1.431155 1.2701029 0.010426402 1.3530642 1.3540856 -0.53407604 0.24803926 0.89362615 -1.6006328 1.1980515 0.38339233 -2.5777588 -0.6520503 2.9963925 -0.8364108 -1.7688602 1.9313104 -2.3235064 2.288282 -6.408746 0.5988264 -2.8862703 0.28535488 -2.984953 2.3594377 0.22766805 2.0147114 -2.3395934 -2.0435534 0.7546514 0.70379055 3.0211282 -0.25545192 -1.0475919 -0.5746982 -0.1323477 -0.32974648 0.92767376 0.18333021 0.64543235 -0.8697208 0.19133878 -1.1035717 -2.0330164 1.2416515 2.6318643 0.6318357 -1.0956205 1.4343625 -0.35165814 -0.15758915 2.7596161 -2.6751695 -0.74780035 -0.46730763 0.24649496 -2.3223107 -0.73958796 -1.1448647 2.1355023 0.5340607 2.0868988 -0.9759102 2.9478483 -1.1478564 -1.5503248 -1.1648597 1.2997932 1.4772856 1.6688757 1.2976485 -1.05395 -0.58279014 1.1525052 -1.5281229 -2.8559577 -0.9299351 -0.09735514 0.26711178 3.5086594 -0.13385642 0.9863304 -0.16857132 2.1440234 0.8028562 4.364189 -0.36417118 2.7067873 -1.4509853 -0.15648401 -3.8667133 1.0665575 0.27274734 1.6722486 2.091817	2-aminoheptanoic acid is an alpha-amino acid that is heptanoic acid in which one of the hydrogens at position 2 is replaced by an amino group. It is a tautomer of a 2-aminoheptanoic acid zwitterion.
69961	-1.177979 0.47987893 -1.7104763 -1.4155197 0.29530343 -4.3901663 -0.2376439 2.7350633 -0.9503816 1.0384612 2.6031919 -5.040897 -1.0432942 0.34358126 -0.10332581 -3.1455696 -1.5674464 -0.8230562 -5.185279 2.7547965 -4.464166 -2.7153354 -1.7888813 -3.1501992 -0.63507724 0.7969297 0.4705376 1.2916642 -3.624483 -2.711223 -0.9677805 -0.8626521 0.45878047 4.2039437 1.3336918 2.6852016 -1.4499257 3.4207084 -0.37484908 1.814755 -1.0240533 -0.13443185 0.24636675 0.88965476 -4.61952 0.9491472 1.0997618 -0.049475774 -2.0270166 3.311177 1.4120688 1.4824481 1.0439713 2.0535803 0.3788838 0.95568806 -0.7944498 0.37196845 -0.9452857 -2.394211 0.24564704 -1.8358766 2.3844147 2.4585836 -3.8491378 1.9612451 1.6994963 1.1981225 0.36729538 1.1772665 1.8734318 0.5728271 -2.119575 -0.1007335 -2.0741456 -1.7115625 -2.2229092 2.5215752 1.889608 4.4606915 -1.6118684 -1.6685748 -1.0029529 2.8951147 0.96670604 -1.9136367 -1.6946987 2.4016342 3.1479077 0.554204 -0.7503603 -0.06955013 -1.4882554 2.0757813 -0.6680368 1.2383246 2.3601415 -1.913378 -1.6683298 1.9424431 -0.8048664 1.6061258 -2.6509993 0.33883774 -0.9653026 -0.297388 -1.1278203 -0.5745148 -0.16269058 1.3312192 -4.3010187 -0.3535757 -1.6709572 -1.0720098 0.3080565 -0.24274407 1.9103143 2.2168856 -0.018965289 5.4568486 1.8610587 0.62914574 -3.2541516 -2.0960782 1.0497093 -1.7536645 4.8036294 1.9228784 -0.5734391 0.46564972 4.626651 -0.69866693 -1.2045894 2.5090833 2.1418896 -1.0343246 1.0435301 -0.22404394 4.765668 0.47791865 -2.1989312 0.086793326 0.8825687 1.5035484 5.6592193 -3.1284118 -3.158814 3.4390948 -1.4772518 0.119616576 2.0946126 -2.1668575 -0.4879612 -0.0767981 0.31479642 0.9694671 2.9550304 1.2322577 2.5341434 0.039691575 -2.2585647 0.07285433 -2.36377 -0.7451936 0.8672068 -3.0455487 4.0427446 1.7186892 -2.3204634 -0.2419047 1.3478419 2.1313224 1.5326986 -0.06797625 -0.660148 -0.23008074 6.190974 3.524038 -3.445646 -4.809411 1.9987118 1.253478 -3.0938356 0.3878495 2.847302 3.4737887 -1.0997561 0.122427106 2.306253 1.5186623 3.8794513 3.9067504 1.8501545 -0.94040436 -0.8058863 -0.5233098 1.4338323 1.4525725 0.3578866 -1.3178321 -3.3538885 -2.9245124 2.1169803 2.5760374 0.6296323 0.8020304 1.0875738 0.3967505 2.270548 2.69307 -1.0103542 0.79417896 -0.7993621 0.17205733 2.030495 0.6026964 -1.7567135 -0.51044065 0.4741522 -0.6078148 -2.2810397 0.8933902 -3.577773 1.5126904 -3.8819237 -1.327725 -2.0189202 1.6398542 -1.1573622 2.858345 -0.562068 4.205806 -2.1289883 -0.7802494 0.84673715 0.72633564 2.3810315 0.15379354 -1.7641246 -0.9741139 0.44963464 -0.5338353 -0.50808835 -0.054712236 -0.7779871 -0.80410504 2.1318767 -1.6793566 -2.8028672 0.0026925579 1.919298 1.8220735 0.9038466 1.458795 -2.8758757 -0.088697895 2.1423297 -2.7689934 0.6057359 -0.43944162 0.801568 -2.7678287 0.54402316 0.44304967 1.2198985 -0.90240943 2.545044 1.5509133 2.0602381 -0.07742034 -0.7571171 -1.2774497 1.1358564 3.3691268 4.1231523 -0.42308268 -0.7200754 -0.48683363 0.99456155 -2.0151932 -3.9457555 -1.3480883 -0.38699573 1.5142856 5.0931773 -2.4870636 1.7122117 0.7772929 3.7370665 0.73444045 5.8352747 -2.2547226 2.9580941 -2.0390377 -1.1532711 -3.2193391 -0.4816509 0.932043 3.1264846 1.7579522	Methionine sulfone is a methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. It is a methionine derivative, a sulfone and a non-proteinogenic alpha-amino acid.
44140555	3.54413 9.641903 -7.9165335 -2.8137844 -3.469396 -10.536728 -10.42321 5.8929787 -0.38212517 7.009162 14.550862 -15.348169 -1.6601743 18.790895 6.306301 -6.727994 11.877917 1.8087157 -13.966609 8.927294 -10.393217 -8.207565 -9.788099 -7.26066 -3.0259244 -0.30121797 -1.5894471 19.111046 -7.6913004 -11.255013 -2.6928833 -3.5651991 1.8086582 10.496226 4.782396 6.2231274 1.4457064 5.1810513 -2.491983 -1.1474369 -5.773028 4.0583463 13.8004265 -6.985604 -4.934887 -4.2388167 12.651228 -8.580903 -3.4297328 3.2550602 11.121697 -3.1228385 8.119621 7.8869896 -4.545335 6.429311 -6.909273 -2.9273393 -6.970993 -2.0625134 5.1348715 -2.5328448 -8.265716 6.385481 -6.154268 1.5584501 2.8476484 6.983439 -1.8233966 2.7220492 -0.05363948 -1.7762496 -3.4739351 -2.61935 1.82254 -8.238334 -7.276174 17.274775 16.384962 16.096848 2.69145 -8.67481 -0.9562323 9.814669 1.2930149 -4.693907 -1.5920532 -3.523448 18.6416 -10.152091 0.11986463 -6.3782887 -4.8409085 0.17318842 -2.7149224 9.18282 3.6863842 -1.1119292 -10.470873 2.011564 -5.4086266 -14.248609 -13.303317 1.762067 6.2238894 4.4542522 -2.004722 -13.315914 -2.7748709 10.987808 -11.446878 1.1182561 -3.2968428 -6.5138116 11.640725 -2.473301 2.3316677 -2.5254123 5.0820723 16.625206 5.8496413 -1.632543 -9.790938 -3.6496859 15.065381 -16.278397 16.739368 7.178685 0.9683418 11.316705 9.655541 -2.563627 -14.5843115 4.8691964 16.348022 6.5492973 6.289804 -0.20155904 8.171739 15.1798 -8.051935 0.34288123 0.9510826 5.5574193 12.22058 -6.201259 -13.391338 10.472815 -5.9104595 -0.99238735 9.509204 -9.830276 -15.036237 -1.774891 -2.1534066 -3.3913763 6.391626 3.5355217 4.6931944 -8.69067 -3.4897861 2.067441 -14.983685 -3.3544512 -0.1322009 -8.325987 19.945305 5.5313253 -11.098128 -6.1047087 2.1993623 1.712685 10.22106 -0.2838858 0.524925 -3.3024697 3.4008229 7.274275 -6.247436 6.5319495 6.218144 5.4646635 -12.657432 -6.2931223 5.4601746 -0.5705136 -12.788916 10.721653 -1.1766 2.8993757 16.16625 2.9456558 5.9515305 -2.618039 -4.1924443 -3.6257765 9.35149 -1.5612183 0.5902634 -0.04345052 3.038751 -15.467998 5.870035 10.357941 3.7787406 9.79259 4.8412833 -6.316742 7.99576 8.911726 -3.2896013 9.462623 1.9072981 0.18133503 10.066897 -0.0771189 -1.4009398 -2.5363882 -4.8177967 0.91442156 9.640304 -16.67843 -11.628081 -2.9473515 -8.617875 -6.7615957 9.073238 -5.053589 4.41185 -2.7670002 4.6763515 13.564484 7.4455333 -5.624809 -0.39368582 1.4663771 2.1350367 0.99881625 -1.1944007 -7.0500236 -2.2313895 -13.540252 -13.715076 3.7275221 -7.63033 -5.028973 12.374331 4.9960155 -9.126027 -2.8016322 8.098022 11.614926 7.14731 -3.2179446 -8.360498 3.264945 7.9628677 -5.311053 1.6715353 -11.8679495 -2.5604649 -5.692029 -9.999769 6.6999145 -12.862597 -5.265044 -0.6231104 1.9096599 5.9645004 5.445683 4.672752 -4.2008853 0.97391385 21.956135 17.74111 -6.7382536 3.1305041 7.111825 -3.6411853 -8.497192 -19.479942 -10.97854 -8.399022 10.545725 10.353209 -9.42143 -2.2312603 0.37713698 13.826588 2.6221895 7.9444165 -0.5197775 19.892567 -3.0823562 2.9386444 -12.558333 4.8914876 -0.93985647 2.8670316 10.448643	Cy3B dye NHS ester is a fluorescent dye with a maximum emission wavelength of 572 nm, derived from a heteroheptacyclic ring system. It has a role as a fluorochrome. It is an iminium betaine, an organic heteroheptacyclic compound and a cyanine dye.
21632992	5.720472 19.469414 5.957493 -4.6371503 -5.7228703 -38.90731 -3.1810396 -3.2422523 25.400993 16.425322 8.3989525 -16.14698 -22.014902 29.991991 13.267286 -3.641629 27.04534 -16.969543 -56.815105 26.576862 -15.636989 -40.651344 -30.027357 -7.1654716 -29.516153 8.017922 1.0683979 29.992937 3.2890787 -17.801313 7.8930817 -0.97832555 2.7067213 22.95455 48.387592 -2.9779053 -10.443609 25.417824 -3.296077 -2.0367382 -30.745518 10.377062 12.28175 -3.596633 -6.897822 -3.4981995 -0.30354872 10.432077 -5.0332437 45.100803 19.406841 -13.778213 22.625244 0.7913671 30.082582 13.9737215 -9.72091 27.071323 -9.137014 -2.6415336 15.186829 -23.768755 -3.5240853 28.304525 -13.499508 -5.50096 9.739065 11.847669 2.1458044 -20.194979 -7.2292905 9.654796 -25.534323 7.8565297 9.248244 -16.711622 -31.122349 37.881706 3.1021798 10.715472 -21.525696 -15.215628 -8.925623 15.426891 12.486367 -10.538378 21.341993 -2.191989 31.302814 -13.8109455 4.3627324 -3.823559 -7.6611457 5.396099 -5.8827343 -1.92477 14.067967 9.115094 -3.8736658 -11.107939 20.779339 -16.209202 -32.247192 -0.16293523 26.040289 16.793552 -7.8934875 -9.657642 -3.0363567 19.685003 -22.165173 17.984436 12.379174 -6.177391 38.933887 -23.794464 -9.625689 6.4604797 26.848824 24.15015 21.064083 11.399613 -26.889593 -9.793881 21.6353 -53.697227 41.0371 18.953804 -27.580706 25.296785 0.33271542 7.2272587 -35.483597 33.54527 53.087086 15.272749 17.030909 -1.4643503 38.554295 35.363537 -23.58995 1.0412937 7.482745 11.528436 39.269634 -20.431131 -24.958532 36.36641 -28.311172 3.9843388 9.9765005 6.401952 -24.402819 9.436356 3.6959724 10.165708 40.31076 24.905058 44.97006 -14.737054 -39.489086 4.288188 -22.15627 -6.019475 -3.5951564 -3.3711503 65.36815 17.078693 -26.214636 -4.2865005 18.923428 28.808355 13.033561 -3.3034503 -11.348049 -0.87370706 19.198551 28.8698 -8.67342 0.41268247 -26.849453 9.854232 -29.043512 0.71689177 8.924976 -6.8346133 1.8844467 -12.727894 6.148461 -1.3101082 20.21536 17.150692 10.056695 5.815667 8.065465 13.804043 13.219177 0.41223285 6.031726 8.231316 6.2131557 1.9368855 17.229906 36.519855 15.08847 3.2359102 1.0649513 0.5609125 0.49546587 23.246405 4.9709816 -8.0304985 -22.675797 -17.628668 -6.1445737 17.199614 -0.72637457 -3.7612758 8.706469 -7.8040037 2.0331922 -10.802123 -5.5798316 17.773495 -7.700169 -28.216867 -21.105864 7.409928 12.208721 12.730361 1.8900259 3.2683141 12.294284 -0.34101936 -2.5971706 6.37187 26.800135 -0.29487354 -29.14917 -24.078323 -13.494619 -4.4612775 -9.614983 1.2681248 9.7960615 1.8266704 2.5734403 -6.638407 -8.336607 -12.287748 7.578941 7.618609 -15.51422 12.118217 14.075217 25.915335 5.3125787 -32.462788 -9.92405 7.9788156 -26.122692 -7.9314623 -0.81590706 -0.5031394 -0.87656033 -14.70046 14.667608 5.865762 23.000952 -4.9598737 1.7493373 -1.1267658 -2.9817195 11.810068 37.96662 25.759026 -4.9920826 -12.261776 7.5858583 5.306647 -10.048211 -12.57548 1.880955 2.7072144 17.413752 -24.921263 -26.307093 -11.355758 34.351055 12.11759 11.406131 -13.495029 49.557644 1.4502776 2.349007 -43.17235 -1.9616951 -12.756882 16.323658 14.969287	Sciscllascilloside E-1 is a triterpenoid saponin isolated from Scilla scilloides and has been shown to exhibit anti-tumour activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a pentasaccharide derivative, an oxaspiro compound, a ketone, a primary alcohol and a pentacyclic triterpenoid.
49859702	-0.2575084 0.9881463 0.7769473 -1.3613169 0.45582262 -1.408974 -0.85492605 2.3609362 -1.6928232 2.6019783 2.80606 -1.6306382 0.6653008 -0.18462768 -0.3588381 -1.6020995 -0.14610416 1.895551 -2.7421675 -0.43141252 -1.835497 -0.9302347 -1.808229 -2.6474397 -0.83464974 2.0943298 0.37844843 2.8133335 -1.2952416 -1.3180205 -0.18242012 -2.4058378 -0.45869577 1.5012678 3.123811 2.156197 -0.54033965 3.2313702 0.038162395 1.2104344 -0.17333074 -4.3552737 -0.6545547 -0.45561323 -2.5808897 1.5274582 0.8821626 0.7271081 -1.1277802 2.0426037 2.6578865 0.0692681 2.9492373 0.9268287 0.9307749 -1.9805076 -0.34222853 -0.6803608 -0.49266854 -0.46412846 0.1311394 -1.5478771 0.4602803 2.579648 0.4865445 0.8727814 -0.14043587 -0.2569289 1.9845948 -1.7869323 0.39875728 0.54073435 -1.0276104 0.9967899 -0.7605061 0.53557193 -1.0166482 1.4142145 0.511567 1.6315584 -2.1836653 -1.1057813 0.695048 1.7902162 -0.10615277 -0.62001425 1.6297023 0.8428911 2.017075 -0.2792636 0.58100367 2.4635522 1.561665 -0.53510296 -1.4804307 -0.9667156 0.06926881 -0.017639108 1.0941405 0.112315655 1.0080563 1.5452803 -1.5095365 -0.91104007 -1.5875475 0.74347246 0.8388664 -0.5533812 1.9508386 1.2073847 -2.231586 -0.23382057 -2.6642761 0.21050511 0.8895343 0.0027201027 -0.20206624 0.39311725 1.571952 2.211494 3.548119 0.90948343 -1.5451121 -0.7445357 0.8156974 -4.794715 2.5335844 2.5160596 -0.13834104 1.1995748 2.921242 -1.0630571 -0.7964889 0.69764405 0.94741374 -0.6668222 1.6231354 0.061149184 4.0707865 0.7479402 -1.3301963 0.24531016 1.1373883 2.4539127 2.2215004 -2.7465017 -0.19080147 3.1965437 -3.0160406 0.111771174 0.9744668 0.6801035 -3.1087484 -0.5166913 -0.11356381 0.86190856 2.215004 1.6995964 3.8930402 -0.16260463 -3.000111 1.9317323 -1.0297412 -1.8807243 2.3491251 -0.6937753 0.4701332 2.3778963 -2.2522702 2.1187415 1.3722339 2.6321502 -0.55591035 -0.57518506 -0.23609893 -0.8278688 3.3222184 0.5748008 -2.309634 -3.621537 0.91155386 0.55462384 -0.8112407 -0.029655457 1.5218247 0.24036463 -0.79011744 -0.072992876 1.705927 1.5813315 1.2944086 4.3711133 -0.8286325 -0.031900868 -1.6223845 1.3461092 0.024249464 1.8128484 1.9989588 1.1829892 -2.8705 -0.29129314 1.4362366 0.91044885 0.23320442 -1.0105252 0.17669119 0.74304086 0.59064704 0.6860494 -1.5055909 0.6294933 1.369109 -3.1096349 -0.48662335 -1.879749 -0.8487065 -0.5845258 2.2587245 -1.4155303 -0.82955486 2.4823074 -1.1615835 1.623596 -3.3111062 0.5112834 -1.5789927 -0.43583286 -2.2136595 1.7274375 -0.91818404 0.30156583 -0.977695 -0.32309115 0.90293926 -0.31241181 2.7838569 -1.0061833 -0.5393235 0.52399063 -0.26114857 0.067643136 0.814137 -1.0603256 0.5795543 0.4369391 -1.1625134 0.6038533 -1.8789871 3.2112408 1.7610217 -0.22354385 0.4916193 1.522568 0.9751357 -1.587654 1.68202 -3.6110137 -0.3466054 -0.23502558 0.8416034 -1.1110169 -0.3112062 -1.7571173 0.92998475 0.37722442 1.2545083 -0.80166566 2.9585376 0.38638517 -1.9351869 -0.26871508 -0.008980244 0.10304397 0.8568806 1.64654 0.28819367 -0.65561604 1.0448855 -1.0872488 -1.6611949 -0.4692133 -2.379707 -0.718139 3.1837723 0.14422631 -0.1991097 -0.28704548 2.457144 2.3212316 1.7526913 0.22053683 1.1761125 -0.5513899 0.39374393 -1.1262964 0.5272172 -0.25148094 1.3230675 0.5509551	5-ammoniopentanal is an ammonium ion derivative that is the conjugate acid of 5-aminopentanal, obtained by protonation of the amino group; major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 5-aminopentanal.
9048	-1.0594316 4.949766 -4.2011576 -1.1960008 0.2287584 -2.5017812 -6.567326 2.16688 -1.6020284 2.0348685 5.2842107 -6.238039 0.7692661 4.8252983 1.8125764 -1.6848143 2.9779537 0.37751397 -9.659703 2.477912 -2.377198 -2.471495 -2.0099096 -2.1514075 -1.7831267 0.42186317 -3.1296878 4.908631 -0.9589713 -6.0930476 -0.6456522 -0.14111274 2.91706 5.335869 2.1107686 3.408816 1.3368692 0.9690206 1.282568 -2.6489449 -2.7470613 1.3652577 2.7211754 -4.184046 -4.1654058 -1.0860231 4.749552 -3.763328 -0.22185081 0.3660134 3.5673537 -1.3083062 3.320031 1.2868161 -1.2248037 2.3386028 -1.7299614 -3.8008344 -4.404538 -1.8693547 1.3294913 -0.18141232 0.35512295 3.759096 -3.3393505 0.051343232 1.007684 3.9123576 -3.3305874 2.8371816 -0.33358735 1.8291256 -3.6645982 -1.9228584 -0.1920883 -0.30025357 -0.15167558 4.5347376 6.3292956 7.103497 2.1068356 -2.7727368 0.9555983 3.1393754 -1.5639586 -0.63592744 1.3234473 -0.5468311 5.719059 -3.1209984 -1.9528356 -5.0495787 -0.09239063 -0.18406741 0.26787844 3.8185565 -0.715321 -0.101051226 -4.576002 -0.6381832 -0.13994457 -4.4566817 -3.3927383 -0.58169603 3.0948708 0.8816966 2.499434 -2.2440767 -0.35446495 3.0649488 -2.368942 -1.949285 -3.6087444 -3.8738098 6.687959 -1.7455405 3.043398 -0.08091889 1.3969495 4.9054513 0.7858673 -3.1483138 -5.347736 0.2812193 4.1558285 -3.4606373 5.7217827 2.9034517 1.1381284 3.0763586 3.6153145 -0.92292476 -5.725994 2.128514 6.321201 2.2647266 -0.610239 -0.3589399 3.8632288 4.0422378 0.10895735 -0.63762665 0.47203684 1.1906087 5.5042872 -4.7388754 -5.2163134 5.271971 -5.57126 0.3887002 5.802629 -3.0904057 -8.275358 -0.21857414 -1.618153 -0.5755574 4.361968 1.4732995 -0.083059214 -5.729214 1.7593997 -1.7834173 -5.7129574 -1.1488861 1.4630113 -4.029423 10.515865 4.0063977 -1.6466992 -2.614819 -1.1947055 -2.2543652 5.5137215 -0.94862723 3.4910305 -2.9965448 1.288056 -0.97559214 -1.0753074 1.5964004 2.9483857 -1.9969841 -2.2859564 -3.9302022 4.9724035 0.53707606 -6.39409 4.2590446 0.1410929 -0.08564718 9.831017 0.012977302 -1.418916 -2.822934 -2.2327201 -0.7793865 1.8480684 -2.7506444 0.777037 -1.7826155 2.8938973 -6.4027634 2.3035612 2.4784226 0.6976412 2.3267107 1.754734 -3.589309 5.6550922 1.934417 -1.0145216 8.343879 3.6101396 3.0006576 5.171838 1.9204502 -0.19219986 4.5638847 -1.4946231 -0.113420725 4.7784553 -13.278412 -4.9945984 -1.525968 -6.5138893 -0.97823465 4.1271343 -6.3753695 1.9348671 -2.254632 1.5236689 7.4131303 1.266045 -2.2127619 -0.40667227 1.5998216 2.0652971 0.60518306 1.9113703 -1.2185204 1.2155864 -4.6416426 -4.0397305 3.0271327 -3.8243823 -3.8462377 3.6446173 1.6631935 -3.0911016 -0.27509952 3.1899583 3.4814534 3.620486 -0.19678032 -2.1540852 2.2680953 2.4822326 -3.2370083 0.55598545 -5.7752285 -1.3715599 -0.29114488 -5.2023525 4.1376557 -3.9627712 -2.0752015 -0.5775467 1.5081335 0.8418382 3.0975971 0.45655167 0.16815682 0.87607485 4.779497 7.6875925 -5.5446143 3.2868557 3.9828472 -2.2538633 -1.7369865 -4.502928 -5.521311 -1.0517675 4.050718 1.775288 -2.043491 0.507928 0.7138295 1.5947609 -2.2942796 2.5398498 -0.04200448 5.282342 -3.0201726 1.1688725 -4.126496 1.9285903 2.3113344 -0.9142237 1.0926718	Cycloguanil hydrochloride is the hydrochloride salt of cycloguanil. It is an organic molecular entity and a hydrochloride. It contains a cycloguanil.
86583448	4.4829826 8.428021 3.655316 -6.3688617 3.3146658 -6.8828545 -2.808845 7.5592365 -2.5257368 4.5051484 8.2620325 -6.9440923 0.42460066 -2.98579 -1.558396 -4.9874206 -1.7226424 5.303344 -10.592699 0.71645695 -8.114515 -5.187413 -2.6736605 -11.429991 -5.033981 6.3640394 0.16849965 8.311693 -6.910582 -6.396115 0.27218878 -5.9267526 -2.809393 6.134157 8.387253 5.3142495 -3.2275584 14.337009 -2.3655972 4.81307 -4.296634 -7.3263407 -2.1345325 -5.003111 -10.134609 0.6713032 0.08313842 3.4138489 -1.4293623 5.94472 10.578812 2.3209493 6.980675 5.235702 6.7231717 -7.803994 2.1251392 -1.794341 -2.7780228 -4.0126543 -0.35931563 -10.621706 3.4023535 11.958672 4.9627695 0.80789566 1.406845 -3.7096307 5.9192853 -0.20537329 -0.2525544 0.8702256 -6.548987 5.681339 -2.9216948 1.6093378 -4.8375006 6.3943343 1.497254 3.6555276 -6.6791377 -3.2923675 0.2879268 4.740091 1.0839673 -1.3061035 7.158742 6.669462 13.247548 -4.330856 1.4359537 5.8180676 4.780135 -1.6434596 -2.4848938 0.04064956 4.938699 -1.6975229 6.7229123 5.8377757 6.897098 5.9358034 -5.531026 -2.1463623 -8.921309 2.245112 2.4681005 -1.3807156 3.5206528 10.16414 -5.8028307 1.5937092 -8.661386 0.25464496 5.0094957 1.3436371 -2.821028 1.3015885 6.729749 6.988374 12.769787 2.7415106 -11.169759 -1.210946 4.4863114 -15.802832 10.21363 11.65219 2.010389 8.2792635 11.155006 -4.964306 -5.3827977 6.2062407 8.794151 -1.0216843 5.304758 3.3383214 15.162854 1.3243968 -5.9090347 -0.19143221 -1.0082647 5.8791814 13.325845 -15.065039 -1.8584691 13.956488 -9.360836 2.7761881 5.305331 2.733933 -8.977399 0.52542496 -4.1983385 5.0575905 8.678859 13.087233 15.576126 -1.5328196 -11.26969 1.9670552 -8.087034 -7.252257 8.945316 -1.810777 8.7861185 7.989431 -8.91532 8.26136 7.063078 10.878148 -0.121962614 -1.496361 -2.9688082 -2.3904362 16.000738 6.3065066 -8.087565 -13.232714 0.9278921 2.2664444 -5.506357 0.538634 6.3419585 3.7915444 -0.51176256 1.3921047 5.502042 7.674146 3.0577507 15.082297 -2.5945933 -0.032804355 -2.8289251 0.9029907 1.461663 6.171243 2.4927342 1.8569225 -10.236376 -2.0538905 4.6285563 6.581432 2.8120263 -4.932861 0.17574124 1.0286341 0.8637813 4.5383663 -4.2380266 -2.6056356 3.2815409 -8.081865 -2.6378422 0.3710602 -6.317138 -0.41855153 11.892651 -2.6292431 -3.5532243 5.0398717 -5.0060825 5.39248 -17.483154 -0.7143691 -5.3272934 0.7945775 -5.9251885 6.0185986 0.11220145 4.538571 -5.1359816 -5.5658083 2.2268734 -0.0860556 13.516238 -0.5627877 -4.6999097 0.75868344 2.0985484 -1.0419389 3.9647295 -5.1451464 6.814303 1.6683834 0.6268016 -1.3662717 -2.636777 7.2996397 5.752905 0.02538931 0.7066415 0.77533615 1.3216326 -2.079454 4.723408 -11.043836 -4.953332 -3.0167973 3.5016346 -4.9870687 0.99795556 -5.980454 8.6155205 -1.4077321 -0.05759394 -5.0699034 7.7584577 -4.2738953 -4.1825814 -0.893069 3.378266 -0.8573989 6.1343527 11.730271 -3.2208161 -8.965043 6.112597 -1.2928137 -1.2182235 -3.528473 -6.0775175 -2.638178 10.875375 1.0834671 2.0308027 -2.4425116 6.4481816 3.4162426 9.500923 2.169144 7.6156416 -3.0395525 5.395089 -8.281872 0.77065945 0.34449485 4.9702363 6.5564175	1-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-myristoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 14:0 and a tetradecanoate ester. It is a tautomer of a 1-myristoyl-sn-glycero-3-phosphoethanolamine.
77845952	6.9514956 14.712398 0.2337592 -7.432927 -4.386613 -9.453648 -9.075711 3.2616026 -12.513475 8.544065 13.6223345 -8.282654 5.553909 7.022125 4.375841 -5.5846095 7.9561996 4.7403007 -18.935734 7.6310315 -4.410527 -7.0217967 -1.9480793 -9.345842 -9.836976 5.0915804 9.034392 14.097108 -6.873311 -8.380344 -0.92549956 -4.187179 -5.821377 6.338059 17.369692 9.66166 1.6561416 4.012139 -0.6294825 4.260127 2.2630296 -4.870504 -0.51604575 1.3973752 -8.600941 5.178745 -0.7763977 1.4911774 -3.7721047 1.7593176 8.517852 7.4533954 4.811297 5.678301 -0.11336921 -3.3830926 -3.8159387 3.2205667 2.7283149 -6.995566 1.622491 -9.065768 -0.17806965 9.357085 1.485883 0.38690206 5.3526525 0.29631287 4.848446 -10.971975 9.207022 0.54422283 -7.642389 -0.037850447 -2.1986835 3.567736 -8.224262 8.725206 4.1867533 5.7463007 -4.6786575 1.8781105 3.338332 11.994518 1.879312 -4.206511 -4.8649964 -2.9888206 11.786668 -5.4674025 4.629773 0.8537627 7.814865 -2.1431437 -1.6928144 4.7268386 -2.9999597 0.47319305 -3.8203838 2.154107 6.168615 -1.4512955 -7.6920834 -4.503391 -3.5373795 6.3197284 -6.1729074 4.752963 3.3432126 5.2019453 -6.681705 -3.4059582 -13.108097 -7.1866765 -1.387369 0.044076562 -10.641848 9.967707 5.782837 11.38822 12.377505 -0.65033215 4.562068 3.9597423 9.747827 -17.446142 11.142549 13.380941 -7.921291 7.431934 10.166529 -3.3087204 -5.200813 1.617079 9.373735 -9.168381 1.1323601 -0.3054158 13.917696 3.2512298 -0.7667217 0.7708323 4.6732593 7.401194 9.304651 -15.981771 -4.0905356 6.9498024 -6.4775953 -3.0316074 -3.3086762 -4.4485574 -12.389915 5.4689755 2.1574862 -3.4464831 -2.5042744 10.695512 13.722146 -2.3172753 -10.583748 10.282561 2.8473568 -5.286703 9.615573 0.9480021 4.7675376 9.6867695 -1.4202663 4.1371894 -4.1107383 13.058344 -1.5814003 2.9143927 -4.475834 5.0562997 14.102005 4.8857775 -4.527955 -5.6092405 3.2836018 1.8042308 -12.236366 -1.6210127 6.5789523 4.205164 -7.20895 -3.6036077 4.088417 7.148706 4.7222953 12.084849 3.0926275 -6.0037475 7.1935735 8.448958 9.811919 1.3759952 7.253933 1.8201809 5.474069 3.5766468 0.23637263 -2.522802 4.168279 -3.7367744 1.5543635 -9.286239 7.990322 -4.243245 1.7435062 4.5984435 8.763299 -7.1229343 5.4256682 -3.600301 2.3433511 -8.012166 5.835149 -4.365387 -2.1328318 8.939019 -3.771247 4.51479 -14.240161 4.5439725 -10.1343355 1.4757408 -3.22359 7.872794 5.081842 2.776919 3.317905 -4.4213214 5.8440046 -5.7782254 4.02951 -6.0065556 -8.685225 -13.464508 -6.0679297 -2.3813848 2.0271642 -7.4771414 2.2945487 7.5473127 -7.3313017 -0.86419255 -5.659399 9.394108 9.156258 4.2283435 0.9444167 4.1923065 2.558419 -8.229827 11.780932 1.283954 -10.36738 -4.9399915 7.0193515 -6.4825344 -5.364687 -4.971387 1.2192299 6.323134 13.992689 -1.7483988 8.834472 -2.7669237 -3.3103116 -2.405941 -1.6048326 0.7903305 1.5031995 12.588917 0.16178957 5.1412 7.0364466 -4.812406 -9.748879 9.479891 -3.6118658 6.4909253 8.71876 6.1511674 -0.9507522 -0.98999155 9.673352 8.058125 5.6255593 2.0891738 4.8818974 -3.505143 -0.36152416 -0.6638966 -1.1631999 3.7430918 3.9630308 1.0949214	Aspirin-triggered resolvin D3 is a member of the class of resolvins that is (5Z,7E,9E,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 11 and 17 (the 4S,11R,17R-stereoisomer) It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid.
53465643	4.4183965 7.375917 -0.973098 -3.919705 -6.3335223 -10.898813 -7.2708898 -0.26772738 7.174423 8.306926 8.712161 -4.57431 -2.7915983 10.296697 2.7377381 -0.35010204 12.311147 -1.3056879 -14.585029 5.485845 -1.6731482 -14.471758 -13.044168 -0.4842336 -9.486571 -1.6799887 -0.49322304 15.157199 0.41502643 -7.1599336 2.9043696 -3.078155 -1.2965254 5.912991 12.575551 -0.15936527 -1.3851818 8.7684355 -1.951173 -2.816361 -6.3228297 7.5949345 10.553438 -5.2296376 -1.2773263 -4.8998475 0.15699263 -0.14396417 -1.8052315 6.6263223 8.91857 -7.5059896 5.813294 1.6241208 5.1840067 5.263546 -4.342294 5.52753 -3.7786808 -0.894708 7.14791 -6.1899953 -4.187447 14.934685 -4.36388 -0.575297 5.732471 2.6556141 4.142588 -1.8158478 -4.100416 1.6350522 -8.68719 2.1286352 3.3194375 -2.6053724 -8.067771 14.030524 4.382412 6.967791 -6.879057 -2.3412943 0.42977574 9.029113 0.7695756 -7.460688 6.082628 -3.5211685 16.57464 -5.401966 1.5709014 0.080869764 -2.9206514 1.8050735 -6.9669023 3.347161 3.726343 1.9911982 -2.7236328 -4.175541 4.1061306 -9.057921 -11.36495 -2.0698023 6.2688265 6.0238185 -3.4988112 -10.931765 -3.6731057 9.94637 -6.5614924 3.2252436 1.8868343 -1.9145973 13.166413 -6.094741 -3.0269978 0.8908347 7.4810658 8.292825 2.870921 2.8851533 -4.787655 -1.4484398 8.109104 -16.530624 12.896507 6.9682155 -3.262134 10.490921 2.6551294 3.5673761 -12.5141735 7.6942115 16.00764 5.862602 5.4033284 3.5791452 13.400437 10.670184 -3.249997 -0.35489476 -1.5338757 3.6068032 4.795155 -11.415694 -7.3856783 7.750452 -7.3484535 -1.9755521 -1.9524791 1.0964895 -10.331242 2.9439812 4.359994 0.89027816 8.964368 7.0434203 10.038443 -5.0809126 -11.408859 2.3222187 -5.5459146 -5.733264 -6.413733 -2.2367055 18.03027 6.937597 -13.635969 -1.6219133 4.961165 8.973187 3.3983016 2.7572668 -5.580813 -3.118292 4.265447 9.859563 -3.197789 2.091442 -5.385017 3.8291018 -13.369824 -1.530505 2.2233036 -0.18078092 -5.8443637 3.309525 1.80201 0.69614184 8.604123 6.1789384 2.652733 -2.4395297 4.920933 0.2554692 10.563181 -0.024046702 1.7941792 5.490373 -0.5876253 -0.07488849 2.7062569 11.715105 5.286956 3.2563 5.9018836 0.21286494 4.546569 7.1796002 0.95944107 -3.2101126 -3.9840722 -10.278317 0.9811763 3.5890238 -0.088988125 -3.4539278 1.7974467 3.6797974 3.2819517 -3.7048028 -5.133894 2.875124 -3.0992992 -7.0448375 -3.0744147 2.9844625 3.0986626 4.5335016 2.1450088 1.8591901 4.650715 -2.284141 1.1536674 5.017106 3.5137625 -0.18748498 -7.4191394 -8.918337 -4.2654185 -0.2671111 -8.0405655 2.7432346 -2.137453 -4.7849784 0.5758952 3.708694 -5.707996 -7.1102734 4.9914184 1.4353133 -2.5364504 1.5144386 0.40627664 4.8037744 2.0149019 -5.285036 1.3480319 0.7956719 -6.7872353 -2.3312752 -2.780331 -0.48488224 -4.1789193 -3.9993203 0.4858568 0.09730336 4.8853717 -2.8622081 0.65052384 -2.4689038 -0.5486567 8.954733 9.995781 1.4523457 -2.591881 -0.8195294 -2.882905 -1.7040368 -11.757927 -3.6439543 -2.8966262 3.7770371 1.8094244 -7.1965356 -8.267476 -2.691461 9.135844 4.2397666 5.907012 -1.6708461 15.691592 1.6222796 -1.1590594 -16.115257 2.1912854 -3.5710034 2.7627225 8.995664	Ajugaciliatin G is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, an organic heterotricyclic compound, a diol and an acetate ester.
137938	0.56058395 4.4345903 3.2104824 -7.0334616 0.5449341 -5.7047443 -2.5928857 3.8547044 -3.797099 2.4499373 5.291811 -6.94786 -0.29248482 -2.7780914 -1.8949635 -2.8161244 -0.51572174 3.7499943 -8.871326 0.6310062 -4.7191935 -2.9363432 0.28133047 -9.915305 -1.4115868 4.799672 0.32264942 6.2941422 -4.194646 -4.803789 1.6297708 -5.1352873 -1.8986566 4.361694 6.3402605 4.7928205 -4.699158 11.463324 -0.88764477 5.4449725 -2.9223342 -6.8282475 -0.7379454 -3.1414695 -8.181982 -0.53595823 -2.1197746 4.376222 -1.0461195 7.6251802 5.9146695 2.9870374 4.5037384 3.7371309 3.9826746 -5.428703 2.031105 -0.50961995 -0.74321103 -2.8419826 -1.8197315 -8.713554 2.1692057 10.081367 3.4953089 0.89830226 0.6730269 -0.6937558 2.9532883 -0.8616549 -0.9834858 0.40111557 -3.8458858 4.5189075 -2.6006322 -0.44800803 -1.6705515 5.6157665 0.9003684 1.5058125 -6.002659 -1.926867 -0.46643668 5.194864 2.9653087 -0.0027680397 4.0732894 3.768666 10.77295 -4.5632873 2.4119277 4.0315695 3.3218493 -0.389628 0.99070895 -0.27650034 1.8708466 0.566264 3.7867472 4.7605653 5.0485153 3.2411296 -4.777779 -1.4209602 -7.068074 3.2820463 0.9730638 2.1479502 2.4190567 7.0763264 -3.7904203 3.302032 -5.7939696 -2.078725 2.171134 -0.83892953 -2.41263 3.5431383 4.8263574 6.817859 8.802255 3.2891815 -6.4983835 -1.129668 2.9308848 -11.268675 6.7053466 9.485022 1.145663 5.1604853 8.552992 -3.985475 -4.3681774 5.0282073 7.329561 -1.2201152 3.1406622 2.7846754 12.661381 0.8309384 -6.857021 0.8029492 0.5532471 4.0662556 10.582483 -12.587996 -4.245389 9.744723 -6.823645 2.2883804 3.2438028 0.721112 -6.504383 2.2417831 -3.9126167 3.0504901 6.332754 9.005465 13.107939 -1.4111667 -8.726172 0.6965709 -4.8809314 -6.2021365 5.60154 0.35164487 7.578372 6.5601234 -4.620344 6.9372454 4.2644672 7.3203106 -0.76438594 0.5987046 -2.897403 -0.55261296 12.2062 5.959207 -10.237625 -10.645275 0.45724714 0.17011964 -4.828127 2.2543774 5.4563956 3.0482202 -0.96526563 1.2318491 4.6411524 6.610256 2.920062 11.068256 -1.7728702 0.14171612 -0.7562246 0.99221265 2.2704434 5.743962 3.7515323 1.3955835 -5.0227656 -0.9177916 3.676284 4.4873853 2.3339894 -5.6175475 0.37529278 0.29215848 -0.13640071 2.368827 -3.3870971 -0.7572816 3.3096728 -6.7997317 -0.73582286 0.34470737 -5.933693 -1.2474223 8.318465 -3.1193223 -2.8383229 4.8803387 -4.2038317 5.8508673 -14.384093 1.5542862 -4.3706636 1.9017415 -5.4445305 5.263274 1.4996623 2.2056167 -4.850846 -4.4803405 1.3009695 0.7367626 9.869569 0.9257216 -5.2831626 0.7077212 -0.6231749 -2.4826384 2.8840418 -2.2484446 4.019057 2.2613478 1.3699151 -2.0103273 -3.3812644 5.8792634 5.4976172 -0.28042123 -1.7896898 0.40752846 2.5532532 -3.2918954 5.009284 -6.690409 -5.0258746 -2.37621 0.74360996 -5.5204735 1.1299529 -2.8675973 5.2590666 -0.3918388 0.6597161 -4.2532973 6.545027 -3.4193776 -3.6757112 -2.592733 0.8848275 1.9969673 2.9743698 10.551877 -3.5588157 -5.060148 5.461261 -2.8582208 -4.1719294 -0.54384136 -2.2062674 -1.9830381 7.7021537 2.5080624 1.2791218 -1.9273502 5.7885394 3.6333163 7.234091 1.3348336 6.550533 -1.4824017 3.172071 -8.504216 3.3469326 -1.0070636 4.0123067 5.081747	2-tetradecanoylglycerol is a 2-monoglyceride where the acyl group is tetradecanoyl (myristoyl). It is a 2-monoglyceride, a monoacylglycerol 14:0 and a tetradecanoate ester.
11067153	0.99546415 6.7507567 -1.0295229 -5.3888283 -2.9241676 -9.161033 -1.8744164 3.5805562 -2.3041716 1.6465425 3.923475 -7.947112 -0.96289057 0.15312387 -1.0095605 -1.0047526 1.6713976 0.28288254 -8.062649 5.8573737 -7.304597 -5.603251 -4.8413806 -8.385943 -3.8197157 2.670117 3.4513078 5.630386 -4.1172767 -5.045714 0.2315209 -1.9251281 0.59988517 7.0110326 3.757294 5.1243734 -0.290672 4.489847 -1.710444 6.702069 -5.537903 -0.46021068 0.9421435 -0.33952537 -5.441042 1.5007297 1.2193522 0.8853769 -2.9602952 5.7051115 5.017556 2.507519 0.52434707 3.3740664 3.865168 1.0638562 2.2656343 3.2867236 -0.55823684 -2.1212757 0.71221554 -6.1989226 4.21924 6.9406786 -3.8449297 1.5086328 4.082921 1.17183 0.73694456 1.1608794 2.2242756 4.028908 -4.600376 -0.020252045 -2.3358293 -2.243095 -3.1843708 3.40331 2.2576137 5.266371 -6.617802 -5.011701 -0.5321972 5.600434 3.5632935 -6.8195 0.12937325 4.317356 8.686632 -1.367823 0.089755155 -1.9122854 -1.4212528 4.4604774 -0.60430384 4.60521 -1.6636498 -0.95987153 -3.868437 1.4356349 2.9386013 -0.82889915 -6.368744 -4.1974406 0.3284644 -1.691085 -6.4232507 1.5812031 -2.4239204 5.4015813 -3.0740283 -3.8359716 -3.542473 0.87838185 3.985147 -4.704599 -0.68842494 5.2006235 3.518262 6.706064 1.9418314 2.0878656 -5.8320446 -1.0122561 2.4243581 -4.807182 8.857797 8.680545 -3.0642502 1.8175976 5.754376 2.3004942 -7.5564485 5.2300987 8.435736 -0.54567724 -0.8324873 1.1752971 12.717968 0.2749332 -2.6779554 -1.4515669 1.6854565 5.1345906 8.266484 -9.795385 -3.793323 6.3635955 -2.9680803 2.1304734 1.4027863 -0.5698183 -5.218215 2.0042167 1.2108665 1.3809346 8.336888 4.9006367 6.8836455 -1.4316844 -8.3491 -0.38449416 -4.972827 -4.7470746 -0.23767352 -5.5753527 12.282857 3.2730794 -3.502144 0.732444 -1.5031617 4.2387376 3.8083296 -0.41034228 -2.168014 -0.86917716 9.622623 9.181881 -8.258431 -7.1079698 3.1125922 -2.4109359 -7.44972 3.814947 5.7476916 2.4819653 -0.31105652 0.32375905 3.2302184 4.4007792 7.1859064 5.215501 2.5074742 -3.722959 -1.5306091 1.915577 2.3376195 1.9010595 1.1935391 -1.8297887 -1.989759 0.54053605 2.1331112 3.934887 0.4580127 -0.6868862 2.9138436 1.455107 2.7718854 4.4212327 4.116518 -0.7544764 0.53651005 0.167809 3.7358835 2.1758537 -5.3669457 -3.2792258 3.9784513 -0.8696343 0.96627903 0.9600115 -4.113055 2.7684655 -8.057288 -1.4382339 -4.0581427 3.4690435 -4.397138 4.4643364 -0.17376067 1.824568 -3.703255 -0.8196733 3.2422783 0.45015815 3.4062471 1.3872483 -3.3311822 -1.4007206 0.076143146 -1.3025594 -2.1177566 -0.23728642 2.3748233 -2.9965634 -1.054908 -0.9121665 -5.0556016 0.9998496 8.671621 3.2514687 0.2861711 3.8031797 -2.9654002 -0.2574155 4.71813 -4.231956 0.05260469 0.027238637 0.542931 -4.3906474 -1.3824731 -0.5094277 -1.2420146 0.71230394 4.0180736 -0.48603743 6.0654373 -3.301043 -0.43084115 0.20386982 -0.46309474 3.1281657 8.656874 1.6198095 -3.3844001 -4.1484666 -3.4418926 -1.1912694 -4.8724937 0.078578025 1.176121 0.783113 6.6703844 -2.077361 -1.0997876 0.4152153 4.953888 -0.021055058 7.2274284 -4.297436 7.624354 -5.5825934 -2.6348202 -8.281989 -1.1829304 -1.9554694 5.466909 3.0637147	Mugineic acid is an azetidinecarboxylic acid that is the parent of the class of mugineic acids. It is a conjugate acid of a mugineate(2-) and a mugineate(1-).
15560324	7.9920897 4.933623 -0.3996135 -3.349905 -7.3970375 -5.9493403 -4.8207035 -1.899579 4.997557 11.01777 11.3044815 -10.295873 -4.045883 14.619092 5.2834516 1.0064856 18.75503 -4.2639327 -10.669878 8.031206 -4.5279613 -17.729498 -11.753071 1.3331412 -10.742171 4.281066 -0.3014096 18.000486 -1.3840511 -10.860003 2.988578 2.233863 -2.413268 8.930998 14.461615 0.33439207 -2.0349584 7.8856697 -6.3483005 1.858538 -10.023449 7.7385206 22.533895 -4.089456 -3.7399976 -1.0081905 1.2118769 -0.47030514 -5.6943274 4.7198052 9.292198 -8.7596855 5.252831 1.4067655 2.7442229 14.527074 -0.06444782 13.454932 -0.67919767 -1.0231584 12.44679 -11.442856 -4.5336866 19.405567 -8.31312 -5.03944 3.4973426 4.3997035 2.6669445 -4.7797213 -7.1034827 0.3992845 -12.10098 -3.4954565 6.5848775 -6.3692937 0.826427 14.169939 4.650092 7.3005633 -5.2641344 -4.0674343 -1.7494055 11.2621765 5.251469 -7.7769866 2.6092944 -6.1251645 13.099942 -2.3772783 6.603171 -1.87271 -6.4015536 5.43543 -0.32910597 8.292618 -0.33085454 4.262496 -11.047143 -4.8070173 2.0104272 -14.126695 -7.5246043 2.0546863 5.7617974 8.391457 -10.744761 -13.146771 -4.920756 12.336137 -10.585622 8.461708 4.1035914 -1.4555428 10.744632 -7.2517962 0.67316383 -2.3039649 8.091406 11.895791 3.666571 6.69508 -5.583116 -3.7569382 13.493428 -13.888948 11.593893 4.661188 -4.8590045 10.434038 -0.43866244 3.7119691 -15.278643 2.9903066 13.198974 6.876987 3.824419 3.3853483 16.82612 10.076661 -8.910396 0.63526225 3.0423293 6.564621 3.574605 -12.498172 -10.912336 6.7191205 -3.9785473 0.3970353 -8.643015 -2.7547998 -8.96964 3.847999 9.587696 -0.41790777 7.4412622 7.2977366 11.536015 -5.0593557 -6.515315 2.3597646 -7.8905754 -3.331888 -17.427855 0.22508517 14.316688 3.3246198 -8.960502 -5.6255846 4.086091 8.277948 1.1838886 0.9100923 -3.498117 -3.1508756 0.58877826 10.599826 -3.9362674 2.5463266 -6.875726 4.737382 -11.628002 0.5949459 8.597034 1.2925005 -9.574235 2.584793 2.6994941 1.4389946 12.996638 6.7772145 7.3615856 -9.919733 5.778988 1.6341562 11.791524 -2.237047 3.6402185 2.9134574 2.0421925 5.0019784 7.4459534 12.925172 4.082849 5.513123 10.31616 -1.5398427 5.143102 8.689851 2.0248067 -1.3216472 -10.734221 -9.124552 6.826419 1.5551068 -0.896019 -5.042292 3.6297445 5.220009 7.5947766 -5.4586067 -9.065108 -0.5207043 -0.4918408 -13.649745 -4.4096203 6.05017 2.1480591 10.924796 -1.7542118 2.1714952 4.301493 -6.5750437 3.1963859 5.1608386 4.8032866 -0.10501399 -5.449276 -16.139889 -6.4019814 1.2835445 -8.041307 3.5016704 -8.951904 -4.8523245 -1.4592838 9.216627 -6.2909303 -8.155047 2.821668 2.7790492 -4.404629 1.2665814 1.2104666 12.8315525 6.8249846 -6.349668 4.168398 -1.0342792 -12.254441 1.6144054 -8.096658 -0.20462933 -5.365652 -8.131919 5.160513 -1.5359545 7.765068 -6.044574 0.7464603 0.6121375 -4.866616 16.623117 9.028418 -0.77496207 -5.048133 2.9781961 -4.462471 -7.8577704 -14.679406 -3.2110739 0.77436197 -0.41788334 -0.9275892 -7.9667077 -15.039498 1.0931939 12.780472 5.4752927 10.364738 -4.2231684 18.866379 5.947426 -7.53654 -18.303581 0.6694367 -5.949393 5.819094 9.899585	Gypsogenic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy groups at positions 23 and 28 and a hydroxy group at position 3 (the 3beta stereoisomer). It has a role as a metabolite and an antibacterial agent. It is a pentacyclic triterpenoid and a hydroxy carboxylic acid. It is a conjugate acid of a gypsogenate(2-). It derives from a hydride of an oleanane.
13836	0.2693569 -0.06706676 -0.5664263 -0.36845374 4.116014 0.04079254 -1.3187683 -0.6813509 -2.5969152 0.7594216 3.7025292 -2.2514865 -0.19608198 4.0063047 0.77717566 -1.1812739 -1.7439885 -0.27879155 -5.662562 1.0161973 -0.3038367 -3.1213713 -1.1269155 0.280762 -1.7054914 2.720148 -2.0855215 2.9067554 0.77667075 -3.288856 -0.61030245 -2.587585 0.19782704 0.7082677 1.3003894 2.0987184 -0.77918166 4.9907517 1.1256257 1.0559688 -1.7614346 -2.07877 -1.8851669 -0.41692835 -2.4448762 1.6797166 2.4376488 -2.6525123 0.5130258 -1.0168273 0.99044335 -1.5801861 3.2816107 -1.494984 3.0232635 -0.20115271 -0.41382444 0.12788999 -1.5624826 -1.7488351 0.5544727 -1.4926636 2.4039824 1.9344453 0.2933193 1.8877416 0.05214005 -0.37828353 0.20611599 -2.0954905 -0.6654461 1.1882675 -0.8262761 1.0846292 1.4966377 1.1729906 -1.6214857 0.5620209 1.5276845 2.3508737 -0.009846002 0.769948 -0.5375555 1.3691779 -0.29363802 -1.1935748 1.9557087 0.92024136 3.1554036 1.2342277 -1.4229795 0.2834782 1.8530867 -1.0453252 -2.0808299 2.3608527 0.6480658 1.6060019 0.92770433 1.3210742 1.4374869 -0.13645172 0.2560851 0.04793232 -3.1405544 0.8364692 -0.2815201 -2.141164 2.232682 3.5346541 -2.9144673 -0.9743054 -2.9467764 -0.99190027 2.3981063 3.8295639 0.41809803 1.5358958 -0.90285087 0.9766675 2.9200225 -1.5394651 -1.512481 0.7597755 -0.11379938 -7.424723 3.5101802 3.790794 0.2065406 2.7427385 1.5675346 -2.8816016 -1.714586 1.1460775 0.46304086 2.5369818 2.0276093 -0.37628025 3.4540832 -0.5719982 -1.8474028 2.0184135 1.4541147 -0.3829282 2.5395236 -2.3077343 0.49054635 2.434547 -2.2414384 -0.34871578 0.88395596 -0.72714937 -4.3684053 0.22854213 -1.850838 1.7483945 0.1386365 0.8185719 2.8680253 0.19612113 0.32748038 3.372532 -2.0704122 -2.4996772 2.5097656 -0.8472732 0.5561042 3.6684375 0.2607779 2.3866873 2.9819202 3.535612 0.93894166 2.094424 1.0536828 0.06796296 5.323525 -0.50094616 -2.9499583 -2.593929 1.0604423 1.6862578 -1.9620638 -4.788605 2.521252 0.69910073 -4.746427 2.3218281 -0.80330884 0.91819286 4.6448703 3.9644675 -0.6131256 -1.2661941 0.13397978 -0.668489 -0.1807156 1.6312876 0.7314843 0.5066866 -0.2458301 -1.4887985 0.095687985 -1.3499591 2.3562112 0.050778866 -0.11613962 -0.17128274 1.1985842 0.69800687 -2.4060564 1.1949844 0.6689527 -1.4339198 -0.36669666 0.57143086 -0.52865016 1.3899968 1.1637821 -0.42658538 0.4388153 0.5849497 -0.8473553 -1.0485917 -1.7030084 -2.0773244 -1.1484697 -1.997601 2.028846 -0.03314331 3.360091 1.2738162 -0.111433774 -1.1115006 2.0937264 0.99415123 1.4963496 -0.100684896 -2.676749 0.6813897 -0.86606675 0.30288172 0.60627687 0.40916473 -0.35884365 -0.48352057 0.30111924 1.4478841 -0.81550616 0.2813945 -0.89065254 3.6028926 1.4330148 1.0428879 -0.23292589 -0.9650512 1.0090607 0.7132744 -0.747802 -2.3304727 2.2845097 -0.49689347 -0.5109761 -1.553609 2.9393716 0.39761174 0.41982538 -2.3428237 1.8343952 0.63188595 -1.5675322 -0.5875632 2.1941178 2.0367706 2.4984207 -0.43283334 0.024073109 0.6702897 -0.29419875 -2.4276485 -0.83359516 -1.9662286 -1.091328 1.2783568 0.9046998 1.1143686 2.4244566 -0.46458125 -0.4338125 -0.06344746 2.5070992 2.3308616 1.2341826 -2.6056042 2.6892557 -2.0940776 -1.629209 4.255592 1.4916798 0.61611843	Chlormequat chloride is an organic chloride salt comprising equal numbers of chlormequat and chloride ions. A gibberellin biosynthesis inhibitor, it is used as a plant growth retardant to produce plants with sturdier, thicker stalks, facilitating the havesting of ornamental flowers and cereal crops. It has a role as a plant growth retardant and an agrochemical. It is an organic chloride salt and a quaternary ammonium salt. It contains a chlormequat.
136033744	-2.4380832 9.742352 -3.499617 7.1174254 0.36538786 -9.492665 1.2332623 4.1700306 4.25493 3.3017416 3.1238565 -8.585361 -0.5656577 9.108644 -1.670209 -2.8865707 -0.4294073 1.7450948 -15.185036 7.919819 -8.547441 -5.296733 -9.714781 -2.043655 -7.1522045 2.4241786 -3.075695 -0.7325303 -0.27441224 -4.863902 -0.59748775 -1.7592288 5.268179 10.1141205 10.00685 3.4570267 -1.0375842 2.6988256 0.26768482 -3.9129586 1.7949032 3.0303786 -9.298085 -4.5282426 -6.873898 0.5716348 1.1265485 4.294813 -0.95368767 1.5555145 7.224696 -4.4144773 3.2466974 7.3337855 6.185782 -4.4217653 0.17014472 -3.0446022 -6.3760304 -2.990624 3.1692805 1.7123795 3.54116 5.80987 -4.39867 1.0018353 2.2031758 9.440167 -0.21206318 -1.7181231 1.8766927 4.0572324 -13.630896 -3.554299 1.8307548 -2.5445936 -9.063653 6.9184747 7.411042 5.4032884 1.6212986 -8.886758 0.35194835 6.920581 -2.1993666 0.77805823 10.088297 4.440773 3.7607718 -4.179536 -2.1570303 -0.90641594 3.2382166 0.982378 -7.93131 5.6954165 9.125255 -4.1898417 2.7966475 -1.4322002 3.5638683 0.1169846 -11.390006 -0.1822469 6.775657 -2.9151409 7.865951 1.8615882 1.1950129 8.557448 -5.5544076 -3.5803509 -5.5538025 -3.5593114 9.867736 0.16725574 1.9222889 -5.059255 6.654857 5.9652424 8.92125 -3.349456 -18.0276 -4.0387845 8.356033 -6.955118 15.598894 2.4099479 0.11686167 12.911294 6.366201 -1.9175156 -11.18392 7.2377853 18.505327 -1.2611505 10.244364 -0.0042583495 10.485605 10.448775 0.4340522 -4.7177367 3.2551696 8.383299 12.877666 0.60649115 -4.0961595 12.369468 -8.25878 1.2611141 6.451667 2.1069384 -23.5342 -1.4188446 -2.2840161 -1.1693954 17.299358 5.117409 7.694575 -8.871878 -1.7851651 0.4955467 -16.40582 -0.8179009 6.7132707 -6.275279 13.638455 7.220059 -6.255645 -4.159843 1.3154507 1.518568 7.612761 -7.3309917 2.1397932 -2.0929508 11.682906 4.984633 7.0697474 7.124484 -4.3438964 -0.93775153 -1.2209566 -5.586964 9.186462 -8.834192 -0.91390526 0.6156085 7.920443 -6.7183237 10.641588 7.970532 1.1191958 -1.7227385 -5.749009 7.4174833 5.4332314 -2.118368 -3.8925812 -1.4161624 -2.2330523 -8.704577 8.724581 10.09944 4.825184 4.076592 2.256634 -7.8460116 4.538095 4.233722 2.7663884 8.908381 4.140725 4.2588506 7.3818817 4.960585 2.6842132 4.495735 1.5552683 -2.5628848 -2.2794993 -16.694416 -2.525542 2.2294078 -11.313185 -9.71923 -2.5121605 -7.3235674 1.2354444 -4.290436 -2.4078057 6.3833237 -0.33680457 0.27487153 0.63545036 -0.33955255 9.022399 -3.2004416 1.3818625 -2.4512866 4.2736588 -6.8894463 -3.2785692 -2.5407917 1.9633963 -5.233927 2.9124706 -3.729846 1.7086124 0.16649821 9.170724 3.2603557 -0.41206473 7.9091415 2.0443268 7.3122725 2.0223439 -12.657124 -3.0986848 -0.74979764 -2.544061 -5.0275183 -7.232351 1.6615841 -2.8975074 -1.467019 4.9594283 0.8974716 4.6975994 0.9249361 1.4899391 5.846987 4.618008 -3.534653 6.1858897 3.200294 6.3250933 -2.8258257 1.9712664 -2.2399237 1.005429 -7.112326 -5.4885364 1.5832449 8.560093 -8.344226 -3.0073247 -0.17047459 4.9851007 -2.7065942 1.4452724 -7.6050196 10.22352 -5.3098507 0.94096494 -5.700976 -1.9692836 1.2214664 1.9432932 3.003912	MoO2-molybdopterin cofactor is an Mo-molybdopterin cofactor in which the coordinated molybdenum species is MoO2. It is a conjugate acid of a MoO2-molybdopterin cofactor(2-).
484	-1.5729117 1.5364424 -0.91400856 -0.06413172 1.4139367 -2.3377395 -2.5039043 1.3635958 -0.13819495 0.33341208 0.26352602 -1.63588 1.7181263 1.4100373 1.3402579 -0.2620918 -0.3663295 0.62939334 -3.7545824 1.2555091 -1.863019 -0.054107517 -0.8313328 -1.1317809 -1.1115376 0.29092544 -1.5420916 1.4512932 -1.0349334 -1.6764247 -0.1050957 0.07117945 1.5562295 0.97854257 0.8846839 0.6391658 0.7829933 0.38636443 1.4126158 -0.55697227 -0.84311134 0.005880803 0.11516273 -0.32485026 -1.686563 -0.3097212 1.7588941 -0.53019834 0.24678257 -0.06352604 0.9158923 -0.5647331 1.4113634 0.325773 -0.7832392 -0.92815185 -0.20905572 -1.8059633 -2.0557518 -1.4257128 -0.99572104 -0.24763434 1.0110221 0.8259827 -1.4138814 0.5116073 -0.68406886 0.5980873 -0.52490604 0.26895675 -0.46822232 1.6457605 -1.2756116 -1.5514963 -0.80644286 0.9878313 -1.6780629 0.5753966 1.4411906 2.6954355 1.2657057 0.34016454 0.9440361 1.6062778 -0.9680469 0.24405357 2.2833443 -0.45721093 1.5110083 -0.59687304 -1.8770264 -1.0748655 -0.7440029 -0.314088 -0.22949986 0.33722928 -0.5538931 0.28220108 -1.9970977 -1.1925079 -0.9342662 -0.118745975 -0.94569683 -0.7840603 1.2641039 -0.9528082 1.9854896 -1.0125837 -0.20880759 0.6547174 -0.42385334 -1.9056113 -0.53960055 -0.77873284 2.6685216 -0.9753679 1.9645017 0.8599111 2.3153431 1.6785986 0.67567515 -0.78606397 -3.0891957 0.33139536 2.0060277 -1.5588924 2.7674956 1.6056709 1.6202533 0.78303254 2.3614447 0.28352922 -2.2902393 0.79228306 3.1109521 1.1684353 0.13002291 -2.0587494 2.3234708 2.6328983 0.6217896 -0.07722579 1.0725356 1.8469496 2.7056615 -2.3345428 -0.30562106 1.1975874 -3.224179 0.5612141 2.4161243 0.61400414 -4.141161 -0.84613943 -0.43401784 -0.2236677 2.0243585 -0.10254854 0.69424623 -2.6123588 0.6628333 0.55183405 -2.108837 -0.7543542 0.9423514 -3.6833248 2.8801153 0.69452786 0.15847088 -0.6795476 -1.805127 -1.5492508 2.5697775 -0.7938794 1.7364347 -1.2639661 0.05560538 -0.05392231 0.7502054 -0.2531855 1.2210549 -1.1193358 0.010253228 -1.6764117 3.3697724 -1.090124 -1.623704 0.9813392 -0.13453431 0.04357022 5.47771 0.6244838 -0.3451028 -0.58899194 -1.6092734 -0.033399332 0.15707015 -1.471819 -0.20419839 -1.66674 2.0339699 -3.2286959 1.8211728 0.037771203 -0.6326441 1.9143721 0.71448946 -0.27388173 2.7237856 2.1471324 0.5246363 3.0273573 1.377061 2.059109 2.2088385 0.91842544 -0.24273142 2.4575183 -0.6901006 -0.35066712 1.2527121 -4.498788 -1.9529305 -0.6852531 -2.5228474 -0.4939711 0.59114677 -2.5801048 0.48669565 -1.5192028 -1.4982138 2.2627752 0.46601158 -0.3620818 0.455323 1.2028241 0.3689486 0.24931264 1.9008596 0.4009902 0.8976321 -2.2188425 -1.8698345 0.497779 0.36326486 -1.1733985 1.6792728 0.31590363 -0.49310687 0.55131906 1.4142118 0.66031647 0.9243905 0.6356167 -1.1474439 1.804058 1.0660723 -3.4895997 -0.008561175 -1.2633232 -0.7897425 -0.0147330165 -1.7670227 1.2661653 -1.3892937 -0.8786685 -0.16199118 0.6638407 0.8140696 1.2084272 -0.45661524 1.0396327 0.43484098 1.9458683 2.856826 -2.5071943 2.190442 0.3335209 -0.7413043 -1.0853508 0.25821257 -2.0303288 -1.1253762 1.6203116 1.6078746 -2.6614845 0.34125316 0.016322065 -0.18332034 -1.7653426 1.9505253 0.14040856 0.71193635 -1.0145775 0.048999965 -0.7489912 0.119109645 0.18843105 -0.16413274 -0.33450872	4-aminoimidazole is an aminoimidazole that is 1H-imidazole substituted by an amino group at position 4. It derives from a hydride of a 1H-imidazole.
46878417	-0.42421344 4.651061 2.2460241 -3.4570658 -4.2957783 -7.4258103 -1.7287805 1.3838555 -1.0400991 1.2506803 3.854257 -4.467799 -0.8857008 -0.18481395 -1.4947207 -0.9086741 -1.4680369 -1.1228138 -7.332997 3.0206134 -5.2614746 -5.603826 -2.4475553 -4.2764106 -2.6064715 1.7975931 2.267638 2.6612358 -1.5829166 -4.4047303 -0.3243758 -4.613815 -1.0135125 3.032613 3.4758267 3.5866256 -1.3568704 3.4782164 -1.5332483 4.940255 -3.0363426 -0.7427662 -0.8563097 -0.9843336 -2.667507 1.5591513 0.24943598 2.0853102 -2.8934255 4.105479 5.1222277 1.177422 1.4797581 2.3671827 3.3549376 0.6590865 2.5126104 1.7135715 -1.1232988 -1.3058366 -0.1897521 -3.5274832 2.775167 3.2785692 -2.1267855 1.1175896 3.9883947 0.58103883 -0.32498455 0.57035303 1.8274387 4.4851146 -3.2304182 -0.52756447 -3.373716 -1.07793 -3.1791053 0.3404217 0.2767477 2.742908 -3.70046 -3.8338451 -0.53664327 1.3465772 2.4870071 -3.7705014 1.4529104 3.9672737 3.8369899 1.182961 -0.67965305 -2.1793773 -1.1311274 2.102766 -0.011866897 3.8528333 1.0444944 0.22502716 -3.0826557 -0.17087485 3.4654233 -0.4201869 -3.6773248 -4.403237 -0.13116488 -2.9538245 -3.387162 2.9996707 -0.19341858 0.9229317 -1.2469368 -3.6483798 -2.582769 -0.1436075 3.2753825 -1.0507272 -1.4863847 1.8101858 2.4261973 2.2430577 2.0844188 0.850883 -4.4636374 -1.1349106 0.27152327 -2.100056 4.2055626 6.407236 -1.7193187 0.52726436 3.0878906 1.8107775 -4.3264666 2.4032125 5.059624 -0.5061723 -0.62538606 -0.60997444 8.136189 -0.30916435 -2.069424 -0.6664522 -0.03570363 4.118348 6.440341 -6.3319497 -0.46677727 2.7288332 -0.14574209 0.9633385 0.3300366 0.69291294 -5.730575 0.29476362 1.932113 1.2497803 4.9935484 2.7531579 3.70898 -1.1022891 -4.687413 0.9370843 -0.31613868 -3.4249258 1.1837039 -2.3483481 6.5811954 0.37748125 -2.1547227 2.265706 -0.524884 4.401183 1.8694739 -1.278816 -1.8304628 0.29931855 6.7552714 6.1732793 -2.0159683 -5.862207 0.25091916 -1.3901771 -5.3468657 2.5932033 1.3954794 -0.58357835 -0.9388473 0.7973366 2.8931866 2.3297775 3.2995164 4.918684 1.365196 -1.3320616 -0.5589645 2.0022583 3.2617764 1.7172776 -0.5602323 -1.6829154 -1.8813107 1.2240651 2.7026951 2.991845 1.9079819 -1.2417543 0.33864915 0.80758655 2.5785294 1.9714286 3.1037784 -1.3575344 -0.54004025 0.9801095 0.8528278 1.9652137 -3.7381701 -0.3657517 3.423769 -0.9263634 -0.3547053 1.4774184 -0.8074196 3.3171098 -5.7123437 -0.7037977 -1.2809223 2.7319255 -3.5331168 2.734815 1.210472 2.65496 -2.470121 -0.09720945 2.8141484 -2.6370907 2.0344136 -0.71105933 -3.245714 -1.72729 0.8861356 -0.23236197 0.21524568 -1.5518811 5.2047906 -0.8364066 -2.4250147 0.28812236 -2.1439722 1.258379 4.3843555 2.2880352 -0.8863617 3.4280727 -0.4005904 -1.536938 2.3634198 -2.486929 0.34850603 1.516043 1.4920703 -3.4728959 0.77686286 -0.62928486 -0.19935295 1.5684017 2.4593415 0.274455 4.1231346 -3.7806273 1.3623552 0.4150847 -1.2309959 1.4696219 5.8329835 3.9938762 0.15414679 -2.9755223 -0.9154911 0.09571719 -1.6066335 0.72669613 -0.5198973 0.3203972 5.486547 -1.1495407 -1.1227872 1.2381418 3.5266058 1.0508485 5.351539 -1.0102203 5.0740833 -5.5992317 -1.2723378 -5.370002 -2.6241589 -0.12439288 4.479586 2.0589838	3-dehydro-L-gulonate is the conjugate base of 3-dehydro-L-gulonic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-dehydro-L-gulonic acid.
10405960	-2.2806995 1.9437053 -3.8883052 -4.080633 -1.502032 -7.594243 -4.688271 2.48408 -0.41813308 2.8844767 8.202113 -8.611732 2.5633268 12.127886 7.766895 0.3710729 6.7450814 0.26111615 -13.634918 2.4188836 -1.229893 -7.8815036 -1.3891852 -7.8176217 1.3298643 -1.9415201 0.6397931 12.40445 -1.9780002 -1.8411537 0.46934918 -2.3608823 5.0195026 4.4633145 2.451829 3.7960575 0.71209335 2.7443693 0.0600238 -4.0215797 -1.5121477 0.71595865 0.8681623 -8.023833 1.172294 -3.1416829 7.852401 -3.978394 1.7089999 9.178373 6.495998 -2.2108903 5.157178 6.0572567 -0.014324382 3.4383304 -9.007878 -3.5476115 -3.6013641 -2.517382 -1.9846206 -3.2854812 -2.5630116 4.844615 -2.280768 -2.035153 3.4653745 2.5505326 -0.59388757 4.7184896 4.514662 -0.66480565 -2.3992805 1.0637856 -1.7485397 -5.4734488 -9.06371 10.664682 9.808312 4.5566626 -0.05606453 -4.2820315 -0.7476226 0.87852955 0.84264296 -2.3088133 0.5595437 -4.9862304 10.341716 -3.7747526 -1.4100666 -4.796092 0.6598457 -0.41960025 -0.37779862 2.4199727 2.3682313 1.3001522 -4.9448333 -1.6836698 2.7677553 -9.469587 -11.292723 -3.3635936 6.5779605 2.8613536 -1.8860996 -3.4639857 2.518493 -1.1668177 -4.359893 -2.110804 -3.609813 -2.1471941 7.455704 -6.7102585 0.60462826 -1.133725 4.029747 9.745367 4.8153133 1.3608055 -2.5772724 -1.7257681 8.249431 -9.803771 6.028758 6.9788866 -4.868781 3.7957351 2.4812217 1.1333873 -11.069807 0.37832803 12.614881 6.6623874 -0.39601174 -1.5572743 8.561445 9.646409 -4.971304 -2.412039 -2.26926 6.172936 8.915715 -10.685358 -2.0401216 0.123670384 -10.544448 1.5801573 5.688 -2.6280127 -17.528372 4.039367 -1.9192004 1.9266698 8.497283 2.8022761 0.9817114 -8.635322 -6.325151 1.5023708 -1.4073026 -5.460336 6.3231335 -3.5186257 11.449109 6.3837323 -3.9516885 -6.6130276 -0.8725432 4.3503575 6.822454 -1.5879734 -1.3333262 -2.2810695 5.6515102 3.9609737 -4.827387 4.378976 3.179911 -2.0715008 -11.610908 -4.202955 5.2120614 -2.7243798 -5.440098 2.1755838 -0.22310708 2.3371735 4.6597567 1.641474 1.8989551 0.9537629 -6.276412 0.75864273 6.4009485 -3.537564 -0.54182005 -0.007958837 2.9316406 -8.373311 3.454522 4.931244 -0.78094345 -1.6595706 -0.07979748 -3.89439 4.7244005 1.7688799 -1.8852241 6.594205 0.53569686 -4.1696925 4.542065 1.6285046 1.1572467 2.495417 -0.7981976 -3.2370853 3.2898526 -6.4239955 -6.4503927 0.4935109 -7.67276 -1.8916142 4.7568965 -2.59898 1.0736881 -4.9563046 5.324696 7.228424 2.784011 -2.4916704 -2.7278783 1.2537876 -2.9882975 -0.023242313 -1.67247 -5.596246 -0.10363073 -5.114317 -5.5527606 -0.2968327 1.0383198 -1.4821414 3.1202424 0.55357295 -2.5789208 1.7564564 2.7071152 7.825901 1.5180287 2.9667413 -3.6899452 -2.1440518 3.8351133 -7.8879585 -0.03453794 -5.0154667 -1.056627 -8.588259 -6.3942904 3.1457002 -9.161227 1.8233666 0.77150595 3.2262025 2.0960295 5.084338 2.5295362 -4.1506767 0.7151241 12.272965 8.675499 -2.8093436 3.9808612 6.9515557 1.982545 -1.0955696 -13.131414 -4.146218 -6.518864 5.903615 6.882697 -7.2590275 1.9805319 -0.5568478 10.263359 3.092119 1.9045185 1.4349823 8.6086445 -0.1688303 1.6112788 -6.6951523 4.2272468 -3.0772142 2.9992385 4.327634	Dihydrolicoisoflavone A is a member of the class of 7-hydroxyisoflavones that is the 2,3-dihydro derivative of licoisoflavone A. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an antibacterial agent. It derives from a licoisoflavone A.
1132	4.317521 12.435967 -3.2733715 -2.5136454 4.892643 -5.0301332 -3.0358543 8.395015 2.0813792 5.0849442 5.1860576 -6.738637 1.1493961 14.498812 3.0567827 -5.3958764 2.9002597 1.552048 -13.97266 6.562716 -5.2275553 -6.697158 -9.372191 -3.6700408 -7.4397182 2.9794407 -2.7744503 7.940816 -3.6293736 -5.501136 0.018012498 3.3925967 3.7491279 5.8674088 8.282385 4.333467 2.5874698 6.5182915 -1.6350092 -5.156593 -3.8162613 2.1362336 -1.5708145 -5.2439604 -9.210183 1.7767687 8.109243 -4.1451716 1.0883117 -2.0387917 7.5870833 -3.387224 5.5097613 4.975158 4.4286914 -3.0685487 -1.0415579 -5.3765187 -6.386885 -7.086107 0.86042964 -4.694427 4.997389 7.90353 -2.5760772 2.1645296 -3.3939228 -0.36564106 0.7591839 2.2654462 1.9769782 3.8773835 -11.048304 -1.6083742 -1.2157917 2.2546813 -9.965411 6.1966286 5.435054 5.731799 1.0867517 -4.105336 2.2314355 0.92899317 -5.044874 3.567571 7.4342914 1.5429943 8.964866 -4.372603 -7.6483636 -2.2477534 4.0355144 -1.8942082 -3.6064303 2.0794408 7.301836 -1.0119351 2.6236491 1.3864948 5.1163106 -1.7796295 -7.245421 -2.0746827 -1.4681622 -1.1877539 4.464654 -2.9709601 4.98328 6.9754305 -6.147971 -2.0076003 -7.559798 -4.0161467 7.9930024 -0.74513763 3.9057052 -1.3374664 3.1233072 7.803244 9.721101 -2.0626657 -13.596852 2.5092707 6.150145 -11.478301 14.50124 3.907818 0.840263 9.931145 7.096002 1.472826 -10.266412 5.64922 15.319417 1.1360288 6.113297 -0.5336337 11.847086 9.738457 -2.7404654 1.1122918 -1.1020093 5.1204677 10.092068 -10.341912 -3.0366702 11.671877 -14.015781 3.9720955 9.942716 -0.3025149 -16.032938 -0.6538824 -3.7990556 1.9838417 9.274154 9.122054 8.786864 -9.114468 -1.2485981 1.702765 -13.393848 -3.5137403 4.707589 -6.816423 11.920076 4.3244877 -1.6155992 -0.011174887 4.7310853 2.9120312 8.73699 -2.743441 -0.52443075 -3.5958178 9.736249 2.0235894 2.8158479 0.025097556 1.0664469 -0.688036 -1.9160684 -6.631075 8.02566 -1.0133995 -1.46107 1.409831 -0.04031074 -3.210361 12.515761 6.3737354 0.9466451 -2.4441714 -3.87393 -0.67640007 -1.5987945 -3.7734518 -3.2540164 -2.9587736 -2.1238763 -7.8133154 7.233477 5.957064 2.377534 4.39743 -0.658095 -2.869059 9.277163 6.5163727 1.1310859 6.1155877 2.5903978 4.8254485 0.6063722 3.9735644 -0.30203483 8.805288 5.414539 -1.9120597 -1.9535677 -9.659164 -5.533132 1.7117425 -7.6017222 -6.093228 1.546695 -4.385292 2.0349133 -5.96592 -0.10331668 7.3855176 -0.5418725 -3.5614088 -1.3597862 -0.51806784 4.797699 -3.2314353 1.3184717 -0.5410932 3.1356363 -4.9794908 -2.994681 -2.6763208 5.06312 -1.1517553 2.5843968 -0.8390204 2.2188294 0.33138198 2.1651201 4.197967 5.3521533 0.26851293 -0.49095762 2.8922634 1.7775929 -8.64682 -1.951007 -6.259935 -1.7687827 -3.7036622 -5.7238955 2.216816 2.752796 -0.82677877 1.0702249 1.3384681 -1.0648937 0.7259723 -1.563898 6.032089 7.622541 -2.4049087 9.426804 -0.7079381 1.9195787 -4.814301 -1.5564197 0.5067684 3.2014973 -6.3147645 -6.385055 1.2704662 3.9940758 -7.796996 4.5240717 -1.5438399 0.8870859 -3.9356184 2.920839 -1.9702721 4.043191 -3.8906746 1.9158576 -6.871195 -3.6003094 7.2106447 1.77047 2.978119	Thiamine(1+) diphosphate is a 1,3-thiazolium cation that is the conjugate acid of thiamine(1+) diphosphate(1). It has a role as a fundamental metabolite and a cofactor. It is a conjugate acid of a thiamine(1+) diphosphate(1-) and a thiamine(1+) diphosphate(3-).
5459948	-3.7075427 9.253693 -8.285372 -1.635778 -7.8079996 -16.373909 -10.182638 -0.8813988 10.64358 7.54519 4.998157 -10.569133 -3.9678178 25.0595 12.483022 -0.6743092 16.835947 -3.202204 -31.814428 10.782128 -6.332435 -23.303055 -5.057787 -4.779747 -6.563863 -0.016438544 -2.0415103 20.407703 -3.552837 -12.955041 0.49424183 -5.482665 5.5939074 13.715744 15.753854 5.9455924 -2.913227 12.682845 -2.3614006 -1.0529032 -4.270459 10.7136545 3.3357348 -16.429523 1.8592397 -10.506209 6.4212074 -3.9905427 3.754972 17.630333 15.136302 -8.23558 14.010103 5.5050983 8.857095 6.280695 -10.567294 -0.93557173 -7.1240816 -2.6856155 5.6604657 -8.431819 -4.701875 12.886013 -8.238142 -1.9677715 6.2016706 15.494622 0.6647285 -1.2473369 1.358842 3.9288387 -15.147742 -1.1740745 -0.33257788 -10.370891 -16.196043 18.838816 12.254549 19.060577 -6.25171 -6.695569 1.597954 8.217355 3.2309413 -8.16294 2.9713705 -7.3285475 18.719666 -8.036008 -6.233068 -1.6573063 1.8308069 3.0007224 -2.3038466 6.816455 6.0059586 6.1317096 -4.0103354 -6.3700714 3.6574476 -17.637108 -18.156425 -2.648873 12.660204 4.416436 1.1978849 -14.376092 -0.38988054 2.5018888 -8.420475 0.2928543 -6.5148606 -3.5743747 18.278887 -8.226504 3.9161777 0.6988724 10.402397 11.687089 9.441405 0.26655757 -10.622879 -5.6346135 14.244705 -24.462795 24.512436 5.6948276 -12.023347 13.500183 8.407951 4.7685313 -18.678684 11.1124115 27.356222 10.532061 1.6855416 0.12503223 15.213975 23.63491 -7.0426216 -5.0173116 -9.550666 5.303119 18.749117 -13.688708 -7.444664 9.545442 -15.384819 -0.10395055 8.148352 -3.2434177 -31.114239 6.9488544 -2.0363934 1.3433304 18.578463 8.1279125 10.986299 -12.925296 -15.077696 5.9248996 -5.895464 -5.64941 10.729596 -5.3646655 25.99317 15.756067 -17.906721 -6.9971128 5.6726356 15.7494335 9.359777 1.4445307 -2.2575712 -4.8785906 7.064194 12.505792 -3.102755 3.519835 -0.35707515 -0.6593794 -16.911068 -8.525757 5.6600738 -11.50515 -17.483727 9.440635 3.586195 3.9207559 12.396786 6.051584 1.734525 2.4756172 -1.1614165 -2.7798223 9.611912 -4.8767123 0.8418526 2.1476545 -0.9702225 -10.806154 4.8167853 17.688902 0.10183887 2.2007303 3.517948 -5.6855893 9.823869 8.108519 -1.0410556 7.9414706 -1.430981 -7.6189427 2.529258 2.9531407 -2.103258 5.72862 1.7518861 -8.593474 2.162076 -12.693035 -7.099493 2.855178 -10.7658615 -10.954686 1.5556703 -0.89672416 6.287583 -4.9043617 10.4331 15.089686 5.2835436 -7.2258782 -2.9977765 1.2628719 6.294698 -1.7727082 -8.980205 -11.134494 -3.5925722 -5.0142245 -9.205458 1.6894199 2.6370642 -6.7764063 4.7884355 -0.49663514 -5.8744373 -10.366106 6.7813373 7.279516 -1.3781556 4.797404 1.5155843 4.5169663 7.063775 -13.036024 1.442842 -3.7996027 -7.624544 -7.564978 -11.3898 0.42490935 -11.032605 1.2394996 2.4724097 -0.66521 2.9879107 3.4700782 6.5425935 -6.359675 1.3555189 13.057002 13.868315 -2.4356387 4.8905134 5.6657815 3.1017067 -1.2998078 -19.593279 -7.9129014 -6.844128 12.198791 10.43915 -13.628804 -3.1567917 -0.5804977 13.2433815 3.7220352 1.739554 -3.391331 23.611073 -5.2915797 -1.255136 -19.3024 3.7631342 -6.013 3.141915 10.947481	Rifamycin B is a carboxylic acid, an acetate ester, an organic heterotetracyclic compound and a member of rifamycins. It is a conjugate acid of a rifamycin B(2-).
25244355	0.5945422 2.9492753 0.2218906 -0.6609293 -1.3561747 -2.3360348 0.51461715 1.8502305 0.22179933 1.3590086 2.5378604 -2.313446 -0.70697355 1.173503 -0.10610216 -0.74042535 -0.25376368 -0.7661914 -4.201251 2.011851 -3.4805918 -3.12742 -2.7373765 -1.3839262 -2.8337288 0.60497254 -0.43125123 1.9768658 -0.9869196 -1.9401821 -0.3223563 -0.8820855 -0.05882424 1.7741704 3.0227375 1.581042 0.084722705 1.4891168 -0.8674545 0.63579124 -1.9864466 -0.3224689 -0.9412297 -1.3877006 -2.4226933 1.1661222 1.9387238 -0.56384176 -0.620425 0.26986116 3.4890568 -0.58247936 1.5065604 1.0841293 2.1642582 -0.24171185 1.047348 -0.29930797 -1.5794622 -1.767611 0.39140344 -2.371522 1.8924081 3.121322 -0.12286767 0.66983384 1.401665 0.2982211 0.5064095 -0.24981496 0.33526427 2.143969 -3.4998848 0.40663216 -0.50651634 -0.042767256 -1.985643 1.2486606 0.6318624 1.3742032 -0.90886164 -1.077523 -0.48855594 0.21338485 -0.20824055 -1.5210152 2.289498 1.1279004 3.1175354 -0.50932807 -1.16721 -0.8239256 0.55897707 -0.6400538 -1.2016559 1.7241706 2.5021389 -0.35083735 0.701576 0.611371 2.4673233 0.52900124 -2.106072 -1.1347439 -0.8389922 -1.2740436 -0.45349872 0.873394 0.82580245 1.895622 -2.3719122 -1.8187695 -1.1262664 0.16420089 1.4901584 0.56461823 -0.93087065 -0.6690881 1.0857258 1.1526711 1.7652619 0.47160396 -4.266198 0.66357183 -0.047591724 -2.097974 2.9054341 3.1146975 -0.66389054 1.3131046 2.4728413 0.230441 -2.7068694 1.1084177 2.6368308 -0.4981584 1.9794915 0.06448909 3.7990148 0.59151167 -0.3565881 0.40338722 -1.1110833 1.7641853 3.1531823 -3.539557 -0.5937283 3.2796361 -1.6900858 0.7486538 1.6565905 -0.117029816 -4.3254766 0.34771997 0.12547947 1.1789006 2.2503254 2.898963 1.9639236 -1.0986419 -0.9335221 1.0655682 -2.1937783 -1.2130212 0.78948236 -1.8441674 3.2855308 0.7823433 -1.7079996 0.5160792 0.6764183 2.7973862 0.9549916 -0.65605605 -1.0041112 -0.94547296 3.6026556 1.8587241 0.7282513 -1.6770419 -0.773436 -0.028077245 -1.9743751 -0.18939008 1.0552099 0.46748284 -0.07120393 0.41583598 1.1412306 0.77436316 1.4436921 3.8021276 0.8506431 -0.9796216 -0.38663393 0.6744966 1.7935135 0.25520468 -1.0490173 -0.2844329 -1.8580465 -0.53844327 2.4542274 2.364218 1.2630179 0.48660576 0.0404094 -0.007302478 1.8768626 2.0308344 0.7421377 -0.09467566 -0.54515463 0.114213794 -0.45626205 0.31619772 -0.82736063 1.7366552 2.792942 0.4070629 -1.0896288 -0.8972869 -0.38493884 1.8867118 -2.445622 -1.4675733 -0.71543545 0.20699596 -1.2580144 0.22537303 0.3384913 2.1647913 -0.669488 0.155731 0.7959156 -1.3677704 1.6765231 -0.93803155 -0.58646727 -0.90193456 0.21977055 0.21569596 0.18028918 -0.8070076 2.8043358 -0.14998426 -0.99455714 -0.009200972 -0.37070665 -0.26849675 1.5357747 0.21706446 0.8489154 1.2258341 0.34294713 0.3001993 0.5291362 -1.6927111 -0.2768219 0.7335233 0.47709018 -0.28461924 -0.25714412 -0.16128013 1.4053528 0.12015097 1.557271 -1.0681375 1.5592393 -1.2592003 0.241542 0.6887653 0.62464184 -1.4850265 3.2178638 1.6092808 0.66053826 -1.9573383 -0.003981117 -0.19268686 0.41281956 -1.3665414 -1.8447235 0.45065 2.646943 -1.6204579 -0.4549287 -0.20292622 0.7900735 0.42052457 2.0290766 -0.47842747 1.7520437 -2.70517 -0.08895187 -2.254113 -1.5522053 1.6253334 1.2808954 1.1557921	(S)-2-hydroxypropylphosphonate is the organophosphate oxoanion that is the anion formed from (S)-2-hydroxypropylphosphonic acid by loss of a single proton from the phosphate group; the major microspecies at pH 7.3. It is a conjugate base of a (S)-2-hydroxypropylphosphonic acid.
86289528	4.299475 8.673533 0.844331 -7.5919104 -1.7922065 -8.043837 -5.505982 5.252228 -7.907503 5.3900213 8.625793 -9.357998 2.475294 2.13585 1.1047767 -5.3738384 2.960214 3.077309 -13.924311 3.8336072 -5.4725814 -6.790661 -1.9312901 -10.427975 -5.653469 4.4241323 5.43795 9.753664 -6.0319967 -8.330822 -0.1651307 -3.894519 -3.0224168 6.9910946 11.304553 7.9220743 -0.9776561 6.9995337 -1.6950836 5.219569 -1.0400095 -5.1593876 -0.70475316 -1.1949234 -8.462117 4.254602 -1.8138887 2.962245 -2.3252077 4.32773 6.3668985 5.0104775 4.0448127 5.3031626 1.8803757 -3.8582752 0.34654045 1.6103253 1.7042797 -5.3477798 0.29945004 -9.544124 2.4832034 10.371421 2.535051 1.0509027 3.4718468 -1.360179 3.3039322 -5.0418034 5.5240107 1.1634831 -6.716889 2.7690558 -3.5884306 1.6699345 -4.845925 6.7326164 2.8121655 4.658944 -6.040801 -0.5819433 1.7308385 8.820231 2.106261 -3.8372364 -0.18638584 1.2804375 11.440796 -3.3799975 2.6963747 2.0641665 5.1525164 -1.0267541 0.39299762 2.7987156 -1.6487045 -0.2339887 -0.6365347 3.4301004 5.1947446 1.8638415 -6.605466 -4.2999773 -3.8954535 4.583597 -3.973859 4.2092333 2.2741234 5.6203637 -5.053818 -0.7542014 -10.055133 -4.1903386 0.0010433439 -1.6127231 -6.0093107 7.2934117 5.654138 9.9051895 10.426463 2.0075245 -0.5729015 1.5827522 4.6811175 -12.646916 8.391023 11.261576 -4.757583 5.0428762 9.560243 -2.69173 -5.4268603 3.326549 7.9710116 -6.112861 0.3699785 1.0302522 14.399501 1.2114615 -4.265816 0.24189848 2.6390092 6.1308765 9.310806 -14.941698 -4.1709695 6.7674937 -6.2813315 -0.32187474 -0.9849251 -2.019329 -10.104145 4.6399784 0.7199174 -1.0814288 2.7138314 9.402908 12.989044 -1.0637474 -10.3901205 5.682618 -0.7975258 -6.200394 7.476178 0.14833884 6.701936 7.667931 -3.2721865 5.187282 0.07748574 11.627082 -0.92854726 1.5646129 -4.2945933 2.3087294 13.677872 6.211556 -7.644788 -9.804467 2.3131938 0.2622171 -9.249902 0.90303844 6.496584 4.446144 -4.6162057 -0.5855605 3.990141 6.9421234 3.861871 12.222875 -0.085618794 -3.676348 3.4545379 4.7702127 6.0306444 3.4382834 4.8249645 1.064683 0.10777041 2.4664931 2.0747752 1.2268605 2.9927955 -5.062393 0.5224327 -3.7941136 4.6353264 -0.62804407 0.48551404 2.2570693 4.8079915 -6.291931 2.6108308 -2.0431163 -2.1508906 -4.3848195 7.5721574 -4.4169817 -2.789143 7.580006 -3.6760044 4.468913 -14.718429 2.8758335 -6.901732 2.2124264 -4.4581103 6.914322 2.396366 2.6657782 -1.0226029 -4.0828366 4.1745434 -3.930259 6.095076 -2.8940725 -6.572351 -7.0883436 -3.4725645 -2.0043151 1.740907 -4.2122836 4.3740745 5.0834017 -3.3542209 -1.4335481 -4.8868327 7.030311 7.6434007 2.0709314 0.3477165 4.383731 1.0240623 -5.143015 8.955541 -2.0836802 -7.2679205 -3.1188188 4.3070955 -6.628931 -2.3876257 -3.2855234 2.7070136 4.162621 7.680728 -3.0127277 8.085634 -3.5503044 -2.0529687 -3.4896932 -0.92402244 1.5372225 3.2561255 10.887012 -1.8069173 0.78791595 5.143537 -3.1385305 -7.670271 5.163736 -1.892892 2.044113 9.149835 3.668821 -0.6673979 -0.7300093 8.262272 6.0246153 6.544281 2.133007 6.0611835 -3.7295666 -0.29215217 -6.241681 0.44099563 2.3637562 4.52731 4.18437	13,14-dihydrolipoxin A4 is a trienoic fatty acid obtained by formal hydrogenation across the 13,14-double bond of lipoxin A4. It has a role as a human metabolite. It is a long-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid.
58436112	6.415834 13.338246 0.98500293 -7.6198945 -4.419948 -9.75136 -9.227794 3.1045508 -12.455606 8.31061 14.820534 -8.503776 5.3991556 6.1790667 4.084631 -5.7636504 7.2788744 4.6768866 -18.899445 6.723504 -3.972458 -6.6580048 -1.8325052 -9.0812025 -8.97891 4.4948144 7.8683214 13.005078 -6.314564 -9.150245 -0.39660218 -4.6959743 -5.468352 6.272627 17.038143 9.507662 1.2031379 4.8597293 -0.16984898 4.4374433 1.4046975 -5.6135354 -1.0933409 0.11026704 -8.0159235 5.7505026 -0.794905 2.0603435 -4.000569 2.394731 8.786649 7.2507606 4.85586 5.9683857 0.4844687 -3.3616326 -2.9976184 3.2130766 2.2238696 -6.8239994 1.3822566 -9.009486 0.036840066 10.148949 1.4608687 0.74086577 5.4479656 0.23958993 4.5879703 -10.822011 9.040415 0.44296625 -7.1290483 0.20604962 -2.6665933 3.1587656 -7.5539513 8.672966 3.9432335 5.914741 -4.515941 1.3367021 2.7360756 12.425828 2.4098663 -3.791617 -4.4233875 -2.111455 11.853893 -5.32322 4.2201424 0.6556568 7.6118517 -1.886715 -1.475799 4.075352 -2.7692606 0.8035276 -3.414649 2.5681229 6.018881 -0.8363084 -7.371706 -4.101178 -4.037703 5.6429877 -5.2628245 4.6182375 3.4983275 4.886981 -5.65526 -2.9743836 -12.722275 -7.2041483 -0.9333931 0.09646082 -10.748331 10.092494 6.2530603 11.174304 12.945005 -0.52163035 4.643693 3.5483208 9.749088 -17.398102 11.139319 13.438157 -7.210461 7.9818664 9.541559 -3.3900275 -5.7199593 2.6001098 9.762913 -8.200745 1.1398693 -0.5403728 14.338213 3.9796963 -1.561828 0.27392384 4.881614 6.533544 9.655943 -16.35377 -4.562623 7.6338964 -6.514757 -3.0637178 -2.9750624 -3.6683958 -12.291538 4.9959316 2.1930816 -2.9371338 -1.7495042 10.285651 14.460209 -2.408 -11.027168 9.380286 1.9201425 -5.39728 10.0049095 1.2704209 5.015013 10.129875 -1.7658206 4.686572 -3.0053275 13.0769 -1.1982834 3.0948703 -4.30364 5.0623565 14.672544 5.1704345 -5.036809 -5.7089944 2.2936351 1.5721483 -11.349564 -0.9975902 6.6765437 3.5654824 -6.644147 -2.7342813 3.5390697 6.7151875 4.6114116 12.160127 3.0422268 -5.484183 6.9153285 8.046348 9.703825 1.9302634 6.824547 1.9695597 4.8728895 4.1929803 1.0034933 -1.8415506 4.3976836 -4.1862426 1.0076331 -8.3672085 6.970145 -4.094749 1.2785174 4.1979775 8.460003 -6.6869507 5.338964 -3.1927295 2.3915677 -7.6726923 6.5134835 -4.511192 -2.747489 9.780411 -4.4669843 3.9497561 -14.374201 4.963672 -9.780554 0.6083596 -3.8733976 7.5470443 5.147848 2.9580636 2.2301881 -4.2985196 5.461319 -5.2911286 4.6028705 -5.406912 -9.142886 -12.605055 -5.6069765 -2.3952937 1.6195602 -6.257919 2.071607 7.763345 -6.5277143 -0.35658845 -5.2038283 10.150026 9.333845 4.074389 0.78801495 4.1266384 3.0525892 -7.726462 11.158978 1.0520442 -10.488402 -5.165692 6.792548 -6.919712 -4.937566 -4.557137 0.87867284 5.5206904 13.1052475 -1.9636225 9.340858 -3.0371327 -3.1956441 -2.9358146 -1.8004048 1.2765378 1.139649 13.572154 -0.28655407 4.721062 7.0324945 -4.140214 -9.343862 9.8052845 -3.3480437 5.8992677 9.316105 6.667417 -0.6900971 -1.4737272 9.794877 8.474935 5.705273 2.0695267 5.2583966 -3.8204832 0.12591976 -1.4890294 -1.642595 3.646226 3.9428627 2.005801	Resolvin D4 is a member of the class of resolvins that is (6E,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 5 and 17 (the 4S,5R,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid.
5281004	3.5746307 7.256827 -1.5644041 -1.0135707 -5.18148 -8.672966 -6.115602 -0.5010109 3.561645 10.9224205 6.8538613 -6.636994 -3.94609 9.76144 3.4786947 -0.42943695 11.10721 -2.5786269 -15.524318 5.9068985 -6.1185837 -15.175443 -9.679326 0.039706774 -7.608246 3.7256691 -0.23054522 13.98042 0.21523863 -8.694426 0.03117127 -2.40147 -0.28507966 7.436719 10.62897 0.9485032 -3.2566195 7.995894 -4.590184 -0.40862477 -6.3187947 4.386762 10.5792265 -4.6838803 -2.1459162 -3.1523714 1.6023506 -1.1032393 -2.9290104 7.776682 7.548437 -5.405174 8.368862 1.0307444 4.47659 6.680005 -1.3902391 4.790799 -3.1499844 -1.4740058 8.822193 -7.2182546 -3.296165 10.978958 -3.0377262 -3.8728783 5.075649 5.6291046 2.1661773 -4.11592 -4.583266 2.56302 -8.692813 1.6201305 6.238309 -4.8076572 -3.2348344 10.011584 3.9463508 4.5916805 -2.907242 -3.7749472 -0.87749106 7.600127 2.5355048 -7.0778975 6.702051 -2.5568244 12.374787 -4.790891 5.0444674 -0.00834094 -1.2248307 0.29287097 -3.3347428 6.207149 2.3289583 1.3203121 -3.6305668 -4.5948176 0.78880394 -7.9623456 -10.765578 -1.6023414 7.802549 5.115945 -4.2674036 -7.2871466 -4.281024 9.739404 -9.940661 1.3589543 3.1113663 -1.3163495 10.851929 -4.3988056 -1.6081699 -0.31206822 6.5950594 7.3633704 4.030031 2.432788 -7.812648 -3.1072783 9.596601 -14.183307 10.92505 7.208989 -5.4542866 11.846108 5.2458825 3.123102 -11.637432 5.830152 13.645035 4.33545 6.558813 3.334899 10.166002 9.800452 -5.803476 -0.93020546 -0.64786947 5.5912495 6.085783 -7.53815 -7.5564604 6.1305666 -6.3672605 -0.033913076 -0.8561037 -2.4121575 -10.098905 1.0620407 2.237169 -0.33361316 9.965022 6.53824 7.6304717 -4.355747 -8.393267 1.4273568 -8.080517 -5.0391207 -5.9789906 -2.4826317 13.819065 3.999587 -12.497977 -2.324686 2.310181 6.4420104 3.7874925 0.28477073 -2.1999161 -3.3061087 5.689842 10.216868 -2.61055 2.19867 -3.3326976 5.821944 -11.058508 -0.8042147 5.8123684 1.0122726 -6.04847 2.7831898 3.5016003 2.4053311 7.0777617 6.694263 3.8877418 -3.0097406 2.8041508 2.4222171 10.427694 2.137845 1.7238297 3.0008056 0.54910016 -2.9787202 4.377013 9.452611 5.430854 4.1721406 4.371383 -1.9167451 2.7819939 6.948845 -0.49347934 1.5287971 -4.0303497 -8.634683 3.998771 1.7670543 -1.898893 -2.0074224 0.32119077 -0.50437534 3.1053674 -7.051541 -4.075949 3.4394712 -4.77185 -6.6774874 -1.8010015 1.8843217 2.0213652 3.2432022 2.9085133 2.77918 4.308928 -3.2385294 0.38906336 3.0935144 6.129143 -0.017545756 -4.564396 -10.892861 -3.9593158 -0.42142075 -5.8955994 4.2163134 -3.1372263 -5.012786 1.243793 2.9990551 -4.3260403 -5.4065247 5.001556 1.7225181 -4.579526 3.105398 1.6177427 6.225649 5.080815 -3.51273 -0.45422894 0.4900024 -6.1361136 -1.0754356 -3.5320885 1.8070737 -3.300433 -5.358659 1.9265096 -3.8289561 5.0549555 -2.6837697 -0.2265826 -0.24543285 -3.9695091 5.6760435 12.054176 1.1709046 -1.1213468 -0.5568427 -0.56508774 -4.174864 -8.550928 -4.501386 -0.20023964 4.01717 4.1307034 -7.254272 -10.710255 -0.45332897 10.07088 4.4289536 3.0153751 -2.9222078 16.69108 0.5423654 -2.0710166 -12.162662 5.559528 -2.3594015 2.7608943 7.3599706	Budesonide is a glucocorticoid steroid having a highly oxygenated pregna-1,4-diene structure. It is used mainly in the treatment of asthma and non-infectious rhinitis and for treatment and prevention of nasal polyposis. It has a role as an anti-inflammatory drug, a bronchodilator agent and a drug allergen. It is an 11beta-hydroxy steroid, a glucocorticoid, a cyclic acetal, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
3767	-1.3415369 2.8965888 -1.8076456 -2.2824411 1.5372558 -3.5990703 -3.6851857 2.6297596 -2.0259225 2.0094337 2.31211 -2.887898 0.5717983 0.15730366 1.1223623 -0.9182976 0.35721222 0.49244273 -3.8624716 2.2795875 -2.5844772 -1.19068 -0.41716474 -2.9720094 0.035394236 -0.22771224 -0.27985525 2.636966 -1.4351553 -3.3135958 0.27556846 -0.93804306 2.078681 2.3078318 -0.30774218 2.2287116 2.0482013 0.95596284 0.9792921 1.2587397 -1.5054367 1.827234 0.50371087 -0.42924714 -1.9260546 -1.6344252 3.0099318 -1.8826468 -1.5056536 1.5640489 3.130195 0.48477948 2.4419503 1.360978 -0.43396556 -0.48176157 -0.8808612 -1.7863183 -2.3130848 -0.22127736 0.89292794 -1.3031329 1.4821316 0.5251876 -2.0544558 1.2523518 0.39265394 0.33838543 -0.9823901 1.7713921 -0.036930982 1.4040266 -2.6441107 0.4095186 -2.1629567 0.7791423 -2.8572483 0.74816006 2.4589376 3.6761982 0.15141106 -1.5831631 0.60956943 0.6280261 -0.55999017 -1.3379327 0.649407 -0.84448117 2.693233 0.0694052 -2.365731 -2.2848148 -1.1652417 1.7411988 -0.37483308 -0.50141925 0.06769137 -0.49173725 -2.8475242 -0.91846925 -0.9902165 -0.39549 -2.2599633 -2.4101207 1.6824598 -0.18641381 -0.1988678 -1.9706784 -0.3193776 1.2823937 -1.2030401 -2.4925656 -2.238121 -0.95324606 3.1797717 -2.1009552 2.6150696 2.4574807 0.8265436 2.4376197 0.1869201 -2.0298455 -2.1211724 -0.4116704 3.1744604 -1.5912753 4.044185 2.9878974 0.7275534 0.9772791 2.6332254 1.5000665 -3.5046158 2.255115 2.7846258 0.7334038 -1.5660734 -3.2010155 1.8642114 2.393514 0.7565447 -0.38475117 0.13433318 1.5665905 3.3374257 -4.294877 -0.89929444 1.6368235 -4.430976 0.7031346 4.4540653 -1.7305152 -3.7751882 0.55050033 -0.18374233 -1.0874803 1.9086002 -0.53246516 1.0882261 -3.5170214 -0.6912216 -1.2417076 -2.1723175 -0.9688553 2.2929118 -3.1804507 5.580873 1.5772166 -1.97659 -2.3986125 -0.7995408 -2.2003083 3.7966948 0.073852226 1.4817001 -2.2263172 1.4211367 0.14462483 -2.3127015 -1.1489522 3.039786 -0.953243 -1.8433388 -0.3827785 2.6728055 1.007422 -2.6644042 1.1022255 -1.1037999 0.18811023 5.782021 -1.3412132 -0.25408307 -0.8587133 -2.8046525 -1.0081306 1.5110383 -0.027440012 0.52822685 -1.392281 -0.43494448 -5.1159115 0.3657319 2.2983613 -0.8308021 1.9076557 1.3010814 0.8076533 3.9876163 2.3822367 -0.07195541 3.4021957 2.1381078 1.6655241 2.189409 1.5348159 -1.9997265 0.8986837 -1.0714309 -0.55293673 1.7371409 -4.2616878 -4.368158 -1.0494677 -2.4846456 1.7650303 2.74282 -1.6429306 0.64710236 -0.9716326 -1.3398372 3.8100939 -0.31649718 -1.074471 -0.29854938 2.9679787 -0.8314524 0.11717489 1.1037568 0.22143401 0.65409636 -1.6674391 -2.554203 0.35779876 -0.18934694 -2.0898497 3.3327487 0.7813243 -2.6599243 0.6528839 2.1964533 1.9448174 2.258969 -0.26288635 -2.9736176 1.2859985 2.3209069 -2.2427614 0.11937323 -2.2125456 -0.59980124 -1.0850536 -1.6400337 1.9514117 -1.769228 -0.7806465 -1.3037851 1.6393048 1.4464784 1.9287426 -0.09818533 -0.054963708 2.2743022 3.700378 5.0840316 -3.551702 1.3876302 1.7219521 -1.2014081 1.3192718 -2.694134 -3.0252547 -0.7147064 2.819458 1.9394201 -2.097151 2.2113678 -0.75308263 0.26307422 -2.01204 3.323297 0.42502278 1.7945875 -1.5769682 0.5031892 -2.5936384 1.1288203 0.8931558 1.0040879 1.8109897	Isoniazide is a carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine. It has a role as an antitubercular agent and a drug allergen. It derives from an isonicotinic acid.
23969	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Arsane is an arsine, a member of arsanes and a mononuclear parent hydride. It is a conjugate base of an arsonium. It is a conjugate acid of an arsanide.
6971026	1.4742265 2.8051994 2.1587043 -3.5185027 -3.8217657 -7.346573 -0.66785216 1.873397 -1.4531997 1.8036865 3.2496665 -3.6320226 -0.26613683 -2.042566 -2.6145499 -2.404085 -2.2182055 -0.41461164 -3.9264433 2.0467348 -6.446925 -5.7384815 -2.899756 -4.6964593 -2.0085266 2.2549918 2.6784847 2.5812762 -1.0974028 -4.605193 -2.5889196 -5.899898 -0.5700617 2.7050834 2.5800545 1.990097 -0.84112483 3.6580765 -0.49628374 7.992234 -3.7111716 -1.401354 0.6054914 0.4189521 -2.683656 2.0170882 0.2757194 0.3740928 -3.2903285 1.771769 6.013529 1.3240923 1.6787201 3.1965218 3.5678353 0.46473756 2.6284943 -0.23923075 -1.5460765 0.072170295 0.6163694 -1.9678167 0.7591141 1.328259 -1.4954273 1.7508103 3.5669646 0.19719899 1.4905206 -1.0938451 2.5989172 3.726715 -3.8677168 -1.844137 -4.2953477 -1.6960496 -2.9642327 -1.3978013 -0.9315398 2.6184683 -3.1618314 -4.9910913 -1.9216169 1.0002527 1.7878048 -3.1398394 -0.8999807 5.153678 0.21093899 2.0204263 -0.9485899 0.5757531 -1.8964444 2.0661724 -2.844459 3.0267713 1.1135638 -0.9942235 -2.8358176 -0.5711295 2.9568381 -0.8315058 -2.956025 -3.642834 -2.7002168 -2.1242576 -2.2491045 -0.83602536 -0.4366799 1.8698806 -1.522243 -2.739541 -2.6516016 0.92581975 3.2230153 -0.36078012 1.9886281 0.23057249 2.8810632 1.4056615 3.7634888 -1.7595168 -3.2108898 -2.3373818 -0.121689856 -2.3732154 4.2403803 6.2502 -0.11551169 -0.44753116 4.0367255 0.015267849 -3.9109302 1.6724651 3.228127 0.84997636 0.8012381 -1.2691753 7.408871 -1.2957067 -0.80171114 -0.78635263 -0.12507626 4.758135 5.6067567 -4.6196165 0.8207131 2.138476 1.6494644 0.5098845 -0.3692282 0.80004096 -4.6192102 -1.9910299 1.684812 0.6530279 5.105449 1.3533773 2.2829063 0.415082 -5.5726132 2.187665 0.0459774 -4.478184 0.52577007 -5.8535953 4.412997 1.4263561 -3.3381884 2.219939 -0.8434884 3.153331 1.2665467 0.8831152 0.09407561 -0.85813683 4.800607 4.375552 -0.62505925 -6.319507 4.1226125 -0.2983322 -4.0289435 1.7250813 0.7605088 -1.2607638 -3.2624636 1.7181301 2.4922242 3.5539134 5.117379 6.049263 1.2785846 -0.44310138 -3.8178942 1.2808037 2.688228 1.9538321 -0.48095876 -2.718296 -4.6586056 0.09700599 1.9779648 3.7952056 -0.07392422 -1.2442601 2.6174507 1.5375896 3.2066057 2.796807 0.24247725 -1.665329 -0.4254093 0.77890176 2.746179 -0.05193887 -4.82613 -2.605257 1.8418025 0.84607613 0.05393204 1.6251138 -2.540621 2.528541 -6.173179 -1.156001 -0.07619252 1.4173071 -4.0167346 1.5702609 0.43209708 3.187109 -3.007519 -1.093673 2.9782972 -1.2014776 3.3738618 -2.0726461 -0.71427965 0.022898719 2.6673396 0.35539165 -1.047975 -1.3316449 3.587442 -2.4815183 -0.63722384 2.3483958 -2.4397542 -0.119303435 4.8096223 2.552072 -2.0071352 3.0046337 -1.778596 0.14613333 3.5129359 -2.7373595 1.1470813 -0.3051273 2.6399117 -3.3294268 1.5642443 -1.0935804 -0.7087936 2.420325 0.64807606 -0.08005765 4.1782494 -2.9753249 -0.54715264 1.1031079 3.6061366 5.0926194 4.7571583 0.8960929 2.355182 -2.4390776 -3.3382168 -1.7066393 -2.165179 -0.66456234 -2.118731 -0.96520865 4.4349384 -0.5113075 0.9027 -0.4908969 1.6331458 -0.51953995 8.232537 0.9301278 3.4024494 -4.4064484 -1.605015 -4.503363 -2.3262353 0.048667282 5.4584246 1.5835931	D-erythro-isocitrate(3-) is a isocitrate(3-) that is the conjugate base of D-erythro-isocitric acid. It has a role as a fundamental metabolite. It is a conjugate base of a D-erythro-isocitric acid. It is an enantiomer of a L-erythro-isocitrate(3-).
439850	-2.638336 2.9879792 -1.0118966 -3.859258 1.3724636 -9.356609 -4.9090786 3.3691583 -3.4885783 2.1184168 5.9526052 -7.6730766 2.1096268 6.390384 4.851007 -1.249855 3.4987915 1.8693864 -9.57319 4.6309795 -2.8470879 -4.933438 1.4210806 -8.621808 2.4223607 -0.424679 -0.30629113 8.268067 -2.7469485 -3.8991349 -0.810271 -4.102933 3.385231 3.459029 -0.901973 4.918027 1.8761655 3.4683304 0.3117216 1.4850515 -2.8044052 2.7258 0.94475955 -5.231636 -1.3690093 -3.05681 6.5144444 -2.798079 -0.73531866 5.686438 6.897618 0.75699854 2.664514 3.7953691 -1.4784962 -0.4155739 -4.9056907 -5.8057513 -2.6900277 -0.3234426 -3.14175 -1.9515094 -1.7665385 1.0422276 -1.4390037 -0.21940309 0.6814476 0.34326655 -0.7550613 4.4951563 2.6370165 1.850218 -0.9717971 2.6587112 -2.6409721 -3.1395879 -7.321072 6.2541256 6.525713 7.021019 0.7721389 -5.048572 -0.7887569 0.29294086 0.6860246 -2.485733 -0.9468595 -2.2380989 7.6633835 -1.7242087 -1.4317776 -5.227792 0.7966157 2.2846055 1.4411483 1.0666695 2.019923 -1.1122234 -6.5875616 -1.0858606 -1.2314789 -4.3010345 -6.6359606 -3.622446 3.3292785 1.0373664 -1.2761139 -6.0773125 2.1661353 1.6569872 -2.3833613 -4.1210766 -5.386656 -0.62679756 6.749313 -2.6649592 4.9504194 1.0717318 0.3381208 5.5610313 2.3025906 -1.2996337 -3.7488751 -2.0632179 6.7401023 -6.506633 5.161913 6.9307127 -1.1407121 1.9144524 4.8030887 0.77825 -8.096341 1.8350233 6.5651402 3.9827535 -2.9350235 -2.933073 4.1857433 5.4322047 -2.5798976 -1.3656977 -2.272671 3.4768324 9.688832 -7.9562964 -1.1513418 1.2198436 -5.2797127 2.5836022 7.997999 -3.5046866 -11.09645 1.8865161 -2.163214 2.38886 5.5116963 -0.03738238 1.7517093 -7.3457932 -4.058978 -0.882447 -1.1495972 -3.352545 6.4757543 -3.9767742 9.827729 5.1999183 -4.880989 -4.11051 0.036579683 0.7548362 6.741627 -0.0006270185 3.0612156 -2.177507 4.8920884 1.8861011 -5.765182 -0.4719488 8.068848 -1.6798221 -7.5893946 -2.1293013 4.4411073 -0.3757621 -7.4858 2.3809552 -1.3794739 2.943007 5.82037 -1.3290865 0.7211013 -1.3243866 -6.943747 -1.160454 5.0760803 -0.23817267 -0.6833031 -1.5858659 -1.5822111 -8.529003 1.8588239 3.2373223 0.24837069 -0.89118934 0.93210435 -0.85633856 6.0515532 3.8556893 -1.3864977 5.199788 1.5209397 -0.976799 4.796254 1.2084254 -3.4730232 1.8074151 0.9762801 -3.393569 2.9586456 -4.308984 -7.657712 -1.2746773 -8.389102 1.1952937 4.7221694 -0.36719364 -0.8670532 -2.9048386 3.8646924 9.340338 -1.1914474 -2.9901597 -2.1708422 1.490518 -1.403304 0.27899712 -0.37836158 -1.9839096 0.39795232 -2.2588575 -3.1063392 0.382209 -0.170991 -3.7912424 2.8845105 0.39523697 -4.0057354 2.5243595 2.796462 6.352294 2.2167714 -0.4766201 -4.890905 -0.80916333 2.4091966 -4.116266 0.8263195 -6.134799 -0.8758309 -5.764232 -4.2289567 2.396901 -5.404823 -0.77178836 -1.3054285 1.9248219 0.86366165 3.0685537 1.8495643 -2.3722913 1.6441469 9.394018 8.389886 -3.6848557 2.2025642 3.8912163 0.37595707 0.068275094 -7.480754 -5.583575 -4.3442764 4.9427915 3.813989 -3.2027702 5.6409693 -0.6211297 4.9746056 -1.3066618 3.5209317 1.4148016 5.4535847 -2.76381 1.5029007 -4.5296926 3.276057 -2.2900271 2.3562229 6.089205	2'-O-methyllicodione is a beta-diketone that is licodione in which the hydroxy group at position 2 of the 2,4-dihyroxyphenyl moiety has been converted into the its methyl ether. It is an aromatic ether, a beta-diketone, a member of phenols, a member of dihydrochalcones and an aromatic ketone. It derives from a licodione. It is a conjugate acid of a 2'-O-methyllicodione(1-).
58743253	2.1603303 2.3534698 1.8216307 -6.147353 0.92467165 -4.1827564 -2.0493093 4.5227757 -5.239381 2.73914 5.5736094 -8.10808 1.1209861 -3.663488 -2.590383 -3.589437 -2.92871 3.9894645 -6.5202045 -1.0832217 -6.0972533 -3.5168624 -0.6505603 -10.560086 -1.710982 6.5776834 0.7981465 6.417373 -4.532025 -4.4585805 1.1468695 -5.25034 -1.0549958 5.059388 5.2674484 4.818943 -4.4122915 10.343786 -1.7216133 7.0316253 -2.173269 -8.5484085 -0.80644786 -1.8642709 -7.9144893 0.07172872 -1.5637302 2.5136116 -0.74525285 5.4501123 6.5659046 2.5290189 4.4150944 4.5860753 3.459197 -5.5580225 2.5234668 -1.8884526 0.3258766 -2.0393496 -1.8947692 -8.661892 1.3079565 10.418205 4.043629 0.6811394 -0.22750062 -0.40594134 2.4666822 -1.2013631 -0.89577466 -0.64736617 -3.92604 3.7989793 -1.9606242 -0.1833008 -1.0431813 3.6950166 0.74991447 2.6578789 -5.3922906 -1.5758734 0.14268455 6.472136 2.0328298 -1.5660344 3.3656285 2.6894908 9.009827 -3.3028033 1.8826512 5.540019 3.8077288 -0.43377963 -0.24089593 0.5481396 1.0873157 0.2985493 3.2847807 5.622241 3.9522793 3.7393465 -3.7226484 -0.5845153 -6.66725 3.3033392 0.9776435 1.0522828 2.0276234 7.0982475 -3.4398837 3.0282407 -6.649464 -0.38905168 1.3804479 -0.78407854 -0.20483035 3.197674 5.021664 7.2109833 8.874596 3.0992184 -6.1453395 -0.55626017 2.234745 -11.022953 6.384979 8.610452 2.0032644 3.5505927 10.198606 -5.446518 -3.8806655 3.409742 4.2319074 -1.9956095 3.7643254 2.6214495 11.113866 -1.2879602 -5.67314 0.7709893 0.4667656 4.790561 8.408684 -12.118115 -3.6028516 8.170173 -5.673611 1.3879573 1.8356098 0.44428602 -6.2375298 2.072616 -3.154934 2.2079704 4.829174 8.007673 10.606669 -0.32389602 -7.5989347 2.1795866 -4.36333 -6.811221 5.218549 0.21081276 4.340937 7.337479 -4.3896837 5.9846554 2.351127 7.485684 -1.4916457 0.6532262 -2.1350756 -1.4208663 10.949393 4.650355 -10.331384 -12.227448 2.2469525 1.7764649 -3.5320747 1.4132767 6.0577407 3.222712 -2.480414 1.2770122 4.5018153 8.214689 2.2313888 11.223679 -2.621756 -1.4816613 -1.4003726 0.7993417 0.33367747 5.9004292 4.6319723 1.7990677 -5.9755797 -0.24836336 2.8807373 3.1040006 0.82723045 -5.9838934 1.3646531 0.8891392 0.31634894 1.092018 -3.168036 -1.5085249 3.8412628 -6.70655 0.27063724 -0.49160996 -6.381484 -1.298382 6.7108245 -2.6300013 -2.4651885 5.072937 -4.0914865 3.4086583 -14.912519 1.9791355 -4.0295386 -0.00059211254 -6.681671 7.145115 -0.21342751 2.4906738 -5.5875635 -3.7814574 2.295954 0.30159554 8.507662 0.097408436 -2.1757472 1.7760135 -0.71266264 -1.4824771 2.9751601 -1.6477032 2.213286 1.7244606 1.2235587 -1.301601 -4.4341035 5.788242 5.17364 -0.86259305 -1.0461038 2.0865672 0.9965393 -2.133649 4.4307876 -6.427386 -4.062789 -2.7135968 1.5581957 -4.4721875 -0.5451346 -3.5260062 4.921443 0.7440549 1.1863447 -5.4281273 7.202988 -2.5046854 -4.456356 -3.6485236 1.1148863 2.1638992 1.6005602 7.009311 -2.4539146 -2.8175054 4.404081 -4.200132 -4.580065 -0.73910713 -3.399019 -1.6647705 7.650274 3.0959766 0.23796575 0.23643315 5.422355 4.283638 8.120408 2.6896749 4.760834 -1.5518426 1.8207538 -7.152563 3.974973 -0.1815571 3.7985988 4.3510723	1-deoxy-3-dehydrosphinganine(1+) is a cationic sphingoid obtained by the protonation of the amino group of 1-deoxy-3-dehydrosphinganine; major species at pH 7.3. It is a cationic sphingoid and a Deoxysphingoid base. It is a conjugate acid of a 1-deoxy-3-dehydrosphinganine.
16533	3.5159924 8.33211 -1.8689368 -2.7655075 -5.2264695 -9.407036 -6.5478296 -0.45182624 2.4869063 11.1019945 10.0314455 -8.086129 -2.4992404 10.032139 3.2621806 -0.81002533 13.629424 -2.0458806 -16.042658 6.6546955 -7.244442 -15.352251 -6.728176 0.025930531 -7.5301294 1.9337025 -0.45214847 13.853004 -0.545489 -10.70438 -1.2335308 -2.116641 -1.2168332 9.208312 9.808253 2.850708 -1.9245464 10.020187 -4.8735094 1.4432613 -6.10203 3.611239 11.107654 -7.983167 -4.271279 -2.883285 1.3322836 -1.3689065 -3.307066 6.2971196 9.962279 -4.122337 8.600385 1.0182118 4.0916514 7.695329 -0.54661286 3.3992567 -3.569502 -2.1834261 9.542795 -7.6711183 -3.197932 11.725866 -3.8723352 -2.284043 5.178654 5.9475784 2.4514382 -1.6722224 -5.65256 3.0022094 -10.481831 2.3278818 3.5917273 -5.8815866 -2.3252137 8.815929 5.054694 5.6833477 -2.7316382 -3.8461373 -2.033237 9.40578 3.2894814 -8.146216 7.313051 -1.4511272 14.553615 -4.551893 4.027585 -0.51489323 -1.3669835 1.6314048 -3.1236625 7.4016 3.8529756 1.4601196 -4.3351026 -2.9297879 2.2082906 -8.487162 -9.543604 -1.8929702 4.3867016 5.3897443 -4.9135656 -8.440815 -5.3804398 12.154637 -12.11357 2.277839 2.8530245 -1.535955 8.278696 -3.3657432 -1.4179398 -0.24097002 5.6287184 7.004175 5.9379277 1.2561386 -7.529685 -2.9442475 9.449374 -13.87157 11.896572 8.640074 -3.5644186 12.498846 6.8105564 2.0779693 -12.502663 5.268219 13.726096 5.453959 5.867309 3.1799188 12.119814 9.044017 -6.8105855 1.1442835 -0.8094722 5.190399 6.834532 -10.536003 -8.7685375 5.5620008 -5.7216754 0.22417672 -1.0321612 -3.8789928 -10.080829 2.3120525 1.7525196 -0.8082777 10.178718 7.2550673 8.590708 -4.1471834 -7.4205403 2.1769688 -8.137731 -4.588636 -7.406507 -3.1001983 14.282171 3.68673 -13.951598 -1.6913553 3.029032 8.33527 3.2835395 2.2972474 -0.63543594 -5.999754 7.118149 9.918648 -4.8136063 0.7243097 -1.391802 5.901291 -11.2958975 -0.7336754 6.7819695 1.2088416 -10.362807 6.643527 3.8420916 4.4147468 9.805622 8.846675 4.533878 -5.8628654 3.677118 -0.27866924 12.1286335 2.5465894 0.5687042 4.1391087 -0.09878039 -2.0611138 4.388641 8.482776 4.4928565 4.5361495 4.781072 -0.83892316 4.3687325 8.3391485 -2.052517 3.0825238 -2.4481468 -8.412423 5.5832686 1.2020996 -4.6817555 -0.78649426 0.9701457 0.54756343 3.2638922 -5.801463 -5.1228538 1.3451893 -5.569486 -6.4287515 -1.371917 2.872878 1.3289121 4.013117 3.8272786 5.900099 2.4331937 -6.551003 0.84776783 5.154744 5.3854513 -0.7532613 -4.524024 -10.931016 -4.3794947 1.1356059 -5.43345 4.7371616 -5.415382 -5.8504353 1.7547228 4.918489 -5.060976 -5.6218433 4.7193923 1.9240901 -4.3794494 2.0365877 0.355918 5.634887 6.150761 -2.0799282 2.0415406 0.025188178 -5.9280715 -1.6226659 -4.6957464 1.0524505 -2.7453277 -5.753548 1.3490582 -4.279007 4.201479 -5.5961394 0.5601883 -0.6483768 -3.362334 8.317671 11.438412 0.7383139 -3.0516458 -0.0069895983 -0.15269387 -5.9570456 -10.971192 -3.0689578 -1.0764135 4.280111 3.641162 -4.7447176 -9.577172 -0.46416065 8.974362 5.0724607 4.9818897 -1.5928454 16.265804 1.3948469 -2.5105174 -12.831468 5.924682 -1.1990199 3.770467 8.241091	Betamethasone valerate is a steroid ester that is betamethasone in which the hydroxy group at the 17alpha position has been converted to the corresponding pentanoate ester. It has a role as an anti-inflammatory drug. It is a steroid ester, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It derives from a betamethasone.
101080438	1.679771 12.323716 0.012311578 -3.0480363 1.8354743 -16.818802 -5.1839924 6.9366593 6.4404154 5.027683 6.6781197 -12.629186 -2.991788 10.032614 3.5208216 -2.397962 1.9944582 -2.8726764 -21.574982 8.512883 -10.341329 -8.536145 -12.831708 -4.5161138 -10.109342 0.51971364 -2.5130436 8.482681 0.028573275 -8.430138 3.4951823 1.5026492 2.1066945 5.6843743 13.8232765 0.2756446 -0.14750528 8.099421 2.9382594 -2.7232733 -6.6309366 3.0095994 -3.8937807 -3.806083 -8.807594 -1.6719251 2.8223565 1.4818052 0.71602124 7.2581587 9.929003 -2.2175493 4.269911 5.134503 8.406808 -2.0712998 -0.3217778 -1.8747575 -5.8008013 -7.015307 -0.4299412 -6.7961636 5.904336 8.374072 -6.8138356 1.7906148 3.2326689 3.4307487 1.3183212 2.572642 -1.0971578 3.8972952 -11.460414 1.2515788 -1.9918387 1.2286931 -10.97196 9.2914295 2.2812529 7.633414 -3.7869463 -3.427089 0.46399328 6.9669237 -0.061478302 -1.9186292 8.167034 2.3084967 9.150993 -7.233402 -4.0056524 -4.576481 1.4010044 -0.43698514 -4.0338936 0.94154644 6.2899384 0.09152101 -1.0382792 -1.3772637 4.274061 0.8775753 -8.725365 0.05093105 3.4995854 -2.7491868 3.0855868 -1.310478 1.0863185 8.141553 -6.228686 -2.3508372 -4.306852 -2.5241518 11.069293 -3.2652783 0.95881534 3.128545 11.1382675 7.090759 8.854334 -0.9755923 -16.414675 0.38148743 7.3501244 -10.493133 19.05243 7.997923 -2.8832064 6.9251904 6.0665174 2.5666928 -11.141428 11.35928 17.663198 2.0100598 3.3742516 -1.6731207 13.549714 9.356703 0.27696073 -2.5245194 2.2270968 6.946274 15.127842 -9.68267 -4.7032084 14.04104 -12.941848 1.1848487 9.489188 -0.48014757 -16.642376 1.8264849 -2.4808457 3.1326144 12.287556 10.06154 11.586866 -6.5632777 -5.486652 -0.73915446 -11.579516 -5.3246384 1.6888846 -8.744544 22.050234 6.1905494 -5.0208616 -2.332459 2.2282565 3.1890788 9.37452 -3.8437967 0.9220043 -3.235541 8.314404 2.5919209 1.2629735 -1.4339423 -1.0121691 -0.6871228 -2.5967267 -4.035847 10.237398 -1.2096585 -1.5629824 -2.3399172 1.27217 -2.4245698 12.100158 3.276344 1.2811176 -3.1812296 -2.1400774 1.6791971 -0.40516 -3.7328217 -1.5218807 -1.5213659 -0.5214206 -4.1919494 7.2993536 9.002008 3.5733063 2.6912282 2.7660632 -4.4579215 7.625629 7.5074067 3.64473 1.3643371 -1.8971465 6.6816416 -1.3224254 9.924085 1.3723514 6.5850472 4.288571 -2.2528138 -2.3799756 -13.11891 -4.9667997 3.013919 -8.655879 -6.6480365 -4.1289525 -2.5088313 1.8540275 -1.5701286 0.36526537 8.375523 -2.0906992 -1.3023126 -0.18129133 1.9899962 8.710946 -1.4157326 -2.4024158 -3.821955 -0.12328902 -3.3616564 -2.5556297 -0.73030525 5.646931 -1.2356691 -1.4363003 -5.5346866 -2.2823348 -4.281456 5.438312 4.747408 2.4517095 0.8755722 0.16800028 7.5696936 -1.8014306 -12.795575 -2.949347 0.0015223175 -4.860957 -3.4012396 -0.5519929 3.3928761 2.2414234 -1.8865047 2.4493315 2.806253 1.1527802 -0.8758607 0.84465545 2.7349734 4.678447 -2.2370777 14.659955 1.355208 3.0330265 -5.9491005 -0.4760554 1.4335663 1.1766472 -5.5224504 -2.217223 2.2699757 5.011877 -8.78195 -0.55558056 -5.0189114 3.041229 -4.868804 6.691606 -2.3670728 8.879035 -6.526927 -0.30387843 -9.729824 -3.84816 2.058217 0.37864602 3.0721626	3'-L-valyl-AMP is an L-valyl ester obtained by formal condensation of the carboxy group of L-valine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-valyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
11998	-0.6380447 2.8738809 -2.6541843 -0.8749944 2.7558427 -3.865559 -5.095894 1.0450166 -1.0393652 0.555947 2.5077107 -4.147884 -0.17395586 2.2795563 1.499905 -0.27503812 1.3088309 -0.64610434 -7.0404024 1.8299243 -2.3751118 -2.282724 0.1422742 -2.125264 0.7940104 0.475261 -1.8045952 2.5941994 -0.27231163 -2.88516 -0.66549695 -0.8629636 3.1897097 3.374266 0.2211759 2.9727807 -0.05443161 1.2536991 1.3683373 -1.0551515 -2.0009239 0.43661326 0.7984278 -2.3053098 -1.7374578 -0.72218007 3.366796 -2.778466 -0.29471833 1.6324263 2.020991 0.1443527 2.6672153 0.9135668 -0.92423034 1.0579846 -2.1813807 -2.804807 -2.875929 -2.0025861 0.53002805 0.22467217 0.9275043 0.51910555 -1.7928504 0.64976203 0.75294185 2.7542238 -2.3477025 2.8074954 1.543978 1.6009518 -1.3065246 -1.0180566 -1.0422406 -0.33177492 -0.99414617 2.919919 4.844124 4.3482313 1.5994793 -2.5071516 -0.4047352 0.32530788 -0.6407865 -0.5713039 -0.09881723 0.5135186 3.4513073 -0.83423007 -1.0676864 -3.094744 -0.3145241 0.876474 0.14612857 1.0152943 -0.26742324 -0.12868688 -3.689783 -0.026951477 0.092095315 -1.4552155 -2.735387 -0.18494338 1.7500232 0.2358384 1.5562763 -1.3628911 1.6542523 -0.20727487 -2.611416 -2.12737 -1.6122341 -1.4639012 4.3623457 -0.96626025 2.678117 0.62015676 0.1043018 2.5499003 1.5443606 -3.0750022 -3.6055424 -0.56986845 2.5468717 -1.2346306 2.9215906 1.8936286 -0.43307805 0.9522506 2.2152615 0.22555006 -2.952359 2.2690353 3.4225829 1.2646744 -1.0327958 -1.0067197 1.2016172 1.8889176 0.913743 -0.9677804 0.35041362 0.26556206 4.2360797 -2.7525947 -1.4496304 2.58225 -4.0804167 0.10877757 4.802868 -1.8768028 -4.4300585 -0.2579486 -1.3036798 1.0448918 3.4553325 -0.16724029 -0.8274404 -3.4444156 0.88045716 -1.823758 -2.4953911 -1.3359282 2.9908738 -2.5937943 6.2016582 2.4769115 -0.9373035 -1.8857145 -1.0476303 -1.1434128 4.379722 -1.1812692 2.7219172 -1.399552 2.0376697 -1.719002 -0.7370517 0.17188877 2.337994 -0.4842754 -1.7184697 -3.5284963 3.5670497 1.0968974 -3.1554198 0.5715322 0.87516665 0.0649479 5.126229 -0.66949815 -0.5256467 -0.2457309 -3.769063 -0.5801193 0.5487818 -1.7587261 -0.7058407 -2.1263304 0.6613734 -5.190435 1.5050517 0.22748876 0.81077564 0.77520293 0.0127347205 -1.942755 3.8037493 0.3451427 -2.4315372 5.261423 1.5001144 2.327955 2.0176373 1.1049733 -0.49017376 2.290875 -1.7493273 -1.8181065 1.8492184 -6.934087 -3.440684 -0.4885642 -2.773311 -0.667467 2.2526639 -4.4496098 1.428519 -2.387511 2.2749288 5.6353073 0.66906 -0.1328586 -1.3738074 1.4532065 0.99406815 -0.16725637 1.4376527 0.51184475 0.48033887 -3.0816991 -0.6730199 2.5070345 -1.8144716 -1.8708305 2.6784472 -0.28082833 -0.9740808 0.88365006 0.83013904 2.4313533 1.6640582 -0.0038890354 -1.745364 0.68592376 1.6168151 -2.125901 0.7130532 -3.747717 0.29464725 -0.6433621 -1.9875257 3.0742354 -1.9133139 -1.314962 -0.6030038 1.6304417 0.046700213 3.1549337 0.7968903 0.021865528 1.0136676 2.7314742 4.900358 -3.1856203 2.5247498 2.0887766 -0.48171905 0.14041081 -2.518877 -3.8800664 -0.5678118 3.1381736 0.98171216 -1.5414417 2.6136322 -0.21246545 0.3296622 -2.4419382 1.3582196 0.6491613 1.6389358 -2.0938487 1.634451 -1.6065125 1.3042759 1.7988354 -1.4307483 0.41358063	2-chloro-1,4-phenylenediamine is a diamine that is 1,4-phenylenediamine substituted at position 2 by a chloro group. It has a role as a dye. It is a diamine and a member of monochlorobenzenes. It derives from a 1,4-phenylenediamine. It is a conjugate base of a 2-chloro-1,4-phenylenediaminium.
4614857	-2.720249 9.338549 -5.9374924 -5.281385 6.6136312 -18.812634 -15.509475 9.828468 -7.5501533 7.968087 17.038687 -14.1828785 -2.8603797 16.333355 13.531354 -11.062533 0.88317275 0.827803 -20.703121 7.813859 -15.888542 -5.1189237 0.04736989 -9.946991 2.1200693 -2.6016443 -1.5469363 10.450128 -9.064279 -9.076642 -7.43914 -3.5928175 3.6512322 9.323822 -2.518753 10.307216 1.8412043 8.240623 0.6356595 -3.2470093 -4.920841 1.8983718 5.6991158 -2.8289013 -6.6747055 -0.90800893 20.72246 -10.1535225 -6.8982368 8.053427 12.765963 3.2967083 11.287907 9.794625 -6.5419836 2.6878986 -11.980078 -6.4791145 -13.192675 -3.3354821 5.0592375 2.5263364 -2.3130329 -3.4691846 -8.4684305 5.6223226 -0.09559147 4.0826554 -3.1610453 5.196426 4.590454 -2.736241 -2.388526 4.3928623e-05 -7.136096 -4.5388103 -10.782935 15.040344 18.310123 18.0874 9.054286 -9.94293 -0.3818953 2.566841 -5.6521044 -1.1186833 -4.839896 0.31900176 13.3918085 -1.1087918 -1.8049453 -14.300403 -7.3262033 1.8741663 1.358735 4.9770107 9.071758 -4.4409075 -14.726979 6.4932384 -12.999425 -5.268393 -13.301216 1.442111 5.3756924 -0.39467287 -0.8741314 -11.811717 7.290853 3.6307907 -18.425312 -3.8771257 -5.2977667 -9.321263 13.499734 -2.0620944 9.566477 2.9458137 -1.5345867 20.546831 11.120409 -6.313784 -14.036834 -9.612407 18.942104 -9.949048 14.021352 5.0729976 2.0027976 5.4196444 9.968296 -2.5057979 -10.922915 4.8035736 10.982094 5.91284 1.326686 -17.444265 0.28281745 11.537216 -8.492567 -2.2804983 1.3507833 5.086053 22.301638 -4.4013214 -7.6876273 6.4499536 -9.579761 -1.3455533 22.4501 -15.424651 -16.497908 -2.7333326 -5.0141387 -1.242022 5.857581 -3.5306585 -0.07175936 -10.671613 3.126439 -1.5780492 -13.836499 0.048452906 12.657925 -8.114478 16.711813 5.010279 -9.125483 -8.483685 4.9724536 -3.1835651 15.542503 -3.1915686 8.078352 -3.0069878 11.987577 2.1883874 -8.790695 0.13158056 13.561593 7.5447607 -8.781934 -4.9104915 6.342832 4.1545367 -13.624573 9.202854 -1.9558148 -1.2583843 19.395817 -0.1484043 1.1332483 0.025782868 -12.6018305 -10.517397 7.8886924 -0.6041956 -4.7454443 -5.5576077 0.8938622 -27.336992 8.7095 10.295256 2.4949663 7.708901 0.8729073 -3.8058727 17.667849 11.285744 -9.606011 17.71952 1.4607741 9.56409 11.339647 2.3266172 -1.5202408 3.4443085 -7.97878 -6.793366 1.7130004 -19.870516 -16.469267 -6.811596 -9.648471 -5.0466785 16.872662 -4.732467 10.234758 -6.8824224 3.7834735 23.91495 4.787771 -2.1322799 -4.934472 -0.0146688 -2.022842 0.43008164 1.6756111 -2.3292613 3.743803 -14.344396 -9.121431 1.339552 -5.121788 -1.309896 15.031916 -2.4981475 -9.726153 3.6832352 0.9543913 15.326978 14.479325 -2.731844 -14.883694 -1.256079 5.961961 -5.410536 3.0195944 -16.482182 1.829695 -8.283268 -6.7497544 12.357571 -11.75337 -4.0404906 -6.806014 7.34451 0.41874644 14.33682 7.594669 -4.4993763 5.692885 24.012894 24.244743 -10.622061 10.018716 9.661339 5.096463 -4.2628713 -15.025187 -16.471205 -9.618831 17.553928 15.255937 -9.426862 15.535413 -4.313339 11.917982 -1.9610605 11.2734165 0.706473 14.051008 -6.1859097 3.9355695 -6.520832 0.19572133 5.952755 5.891273 6.3218126	Azocarmine B(2-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4-[(7-phenyl-3-sulfobenzo[a]phenazin-5-ylidene)amino]benzene-1,3-disulfonic acid. It is a conjugate base of an azocarmine B free acid.
91862755	-1.1118551 6.714657 2.1535316 1.5946405 1.2269826 -16.534878 -0.25339326 -0.9323013 8.855183 3.962174 -1.3183397 -5.6012673 -8.309932 5.708324 3.0327332 -1.5686849 3.7179818 -6.4061637 -20.540258 9.398924 -4.669374 -11.643833 -8.732201 -3.8945312 -7.2601447 3.6298463 -0.06043933 4.2731624 0.64402825 -4.044559 1.8393141 -0.6581395 3.392912 7.954059 14.396788 -1.4935831 -6.8157053 7.815474 0.8814499 0.061916754 -10.002533 2.7571223 -1.0877385 1.8481835 -2.884592 0.09373896 -1.6210577 5.4802103 -1.6218936 16.119576 4.1566615 -2.7906682 7.33134 0.38664067 10.652449 1.1595632 -3.8880107 7.214194 -3.7477212 -3.0535624 2.491087 -5.6137805 1.0485624 5.261674 -4.647075 -1.2132468 2.917513 5.2806206 -2.3685164 -5.6844373 1.2204691 5.688543 -7.8782506 2.4566808 0.82367414 -5.891606 -11.80441 9.6602335 -0.6562964 2.2621167 -6.731783 -5.9621534 -4.3656254 2.6583393 3.944872 -1.7002642 7.400204 2.1109092 6.70552 -3.4073904 -0.60541135 -0.9870469 -1.3417858 2.2170205 -1.9310355 -4.2990494 5.972871 2.0129726 -0.29191315 -2.0484676 8.933722 0.024183016 -10.695423 0.70344526 9.043883 2.7598624 0.9607635 2.527427 1.3519428 3.1893206 -5.289364 4.939148 3.677376 -2.133045 13.305703 -8.303103 -2.5766513 3.1930103 8.093325 6.852817 7.2920766 1.7027228 -11.918 -2.1778607 4.053681 -14.761262 13.224049 5.5016937 -10.4741535 5.620717 1.2456156 2.6035728 -8.263919 12.714063 18.182842 2.745 5.2749166 -2.0444846 10.590183 9.737059 -6.0569806 0.10359854 3.9621525 3.265149 17.74685 -3.4637756 -7.5799603 14.153091 -10.379588 2.6317673 8.352067 3.2623377 -5.8317084 2.443286 -1.3879259 6.273796 15.875415 7.68482 14.409476 -3.6919484 -12.879281 -0.10143137 -6.949076 -0.052664325 4.687402 -2.4580636 23.134935 5.4160404 -6.6032104 -0.7297059 5.7581253 8.04971 6.8051224 -3.4114764 -2.1332557 1.0790163 9.506883 8.322999 -1.7219621 -1.9845746 -9.687513 1.9236662 -7.7626543 -2.1231234 2.2543924 -2.7837925 4.3047843 -8.887685 4.5281014 -1.5699127 5.0757627 4.1243877 1.4720597 5.9034843 -0.66564804 7.4102316 0.511081 0.7813119 1.6712211 1.3440691 0.5307838 -2.3771656 5.1283245 9.49349 5.6814327 -1.0919092 -2.8365657 0.6384681 -0.41248178 6.165421 1.4333454 -0.75735974 -6.2096443 -2.7117212 -4.174566 7.2740664 -0.6723337 0.80232733 3.6439762 -5.9777293 -2.2962942 -3.326033 0.6961481 8.825672 -3.9613323 -9.212947 -9.614754 -0.562848 3.7438366 3.771578 -0.15739867 2.5307133 2.8350766 3.0426323 -2.6529315 1.3260618 9.645096 -0.47501618 -9.781595 -4.33718 -3.737685 -2.838709 -0.92966485 0.030542478 5.7914767 1.8961273 0.9095534 -5.8038263 -1.2105594 -1.5799801 2.409336 2.22286 -5.98822 6.239339 6.278523 7.7230315 -0.14165846 -13.377798 -4.7016344 3.232908 -6.562488 -4.7200365 1.8615304 -1.2186306 2.810175 -4.6204634 7.1778936 4.9901834 7.388423 -0.45276034 0.48165083 1.2958308 0.3285422 -1.1908753 12.0978775 11.505169 0.16493542 -5.9172773 5.2520127 5.6322966 2.434188 -4.5268326 1.9350967 -0.16987878 7.321781 -8.414999 -4.953799 -2.4307423 9.052548 2.8146925 3.3061538 -6.276842 13.651243 -0.6631282 3.7175336 -11.540132 -0.72693574 -2.1554482 5.125162 3.0627832	Beta-D-GlcpN-(1->3)-beta-D-GlcpN is an amino disaccharide consisting of two molecules of 2-amino-2-deoxy-beta-D-glucopyranose linked by a (1->3) glycosidic bond. It is an aminoglycoside and an amino disaccharide.
12433	-1.0978665 -0.4944394 -0.9201772 -0.8421741 -2.0907629 -1.3025014 1.4557211 1.6175635 -0.82584244 0.36843166 -0.0125914365 -1.5416697 0.4721792 -0.007739827 -0.16666362 -0.23855367 0.39327905 -0.4666138 -3.3281605 0.5709452 -2.7515938 -0.93178284 -0.01158732 -1.7944661 -1.3722827 0.17060623 -0.7830166 1.8314869 -0.0010908525 -1.170472 -0.82651687 -0.7397857 1.2554557 2.083714 1.2475302 0.8735464 -0.6312974 0.6081942 0.6437513 1.5040281 -1.1900462 -1.1021928 -0.78003556 -1.372341 -1.7114019 0.23987922 1.11403 0.0035336688 -1.0954193 0.692308 1.6112396 0.26850057 0.36658454 2.3208604 0.98879176 1.1676884 -0.19242898 0.2562654 0.045733202 -1.0670531 -0.2278812 -0.6584978 0.93811595 1.0418723 -1.0625985 1.3383112 1.734805 -0.7118867 1.0066383 1.0986487 0.638706 1.9801508 -1.4321748 -0.07340473 -1.3646836 -0.7314797 -0.13899662 -0.1681105 1.4931085 0.98624355 -1.2000282 -0.9109878 -0.6062733 1.305481 0.73952174 -2.067272 -0.477607 1.1854551 1.745734 0.5526109 0.15023994 -1.3401798 -0.25894794 0.22466634 -0.63240826 1.3734951 0.3514508 -1.2569141 -0.50363135 0.17448348 1.4218016 0.27414414 -1.1545604 -1.77662 -0.51378644 -0.26583737 -0.9944687 0.8324049 -0.6765724 1.4634815 -0.8276668 -1.1617229 -0.90327764 0.018306963 -0.5967368 0.38442737 0.16630958 0.68757725 1.6798829 1.3025005 -0.2565722 -0.48618686 -1.5171586 -0.7553601 -0.118290834 -0.82245654 1.7308943 1.9386379 -0.94430757 0.41554928 1.452289 -1.2770476 -2.8057199 0.9096007 1.8236587 0.7255233 0.17984144 -0.7263136 3.2092187 -0.4005203 -0.9665533 0.41574675 0.061145395 1.54018 2.492781 -2.2312124 -1.5432642 1.8615882 -0.8547602 0.1088642 -0.42943424 -1.4229075 -2.3558602 0.5956351 1.049159 0.23978645 2.0462613 0.58522373 -0.11863688 0.3129275 -0.63151395 -0.23051116 -0.46622908 -0.6463916 -1.3378117 -1.9863979 2.4269562 1.1340113 -0.8131982 0.06215205 -0.06982045 1.3666836 1.3038415 -0.9566249 0.9277561 -1.5775012 2.1880739 0.73824227 -1.4461219 -1.397232 1.4932115 -0.77512497 -0.96496534 0.5706738 1.4778327 1.0104864 -1.8436342 0.71290445 0.89050007 0.5219067 2.2945397 1.2855592 1.4237896 -1.201166 -0.64426994 0.10939339 1.6975688 0.097028166 0.37417263 -0.3719427 -1.1469276 -0.08206293 1.9786319 1.0112798 -0.36647534 -0.78547883 0.19161214 -0.3750861 0.50500244 0.98020726 -0.98009485 1.3565108 0.26206258 0.37812155 3.1250396 -0.14843497 -1.8869556 0.12527594 2.022287 1.0509697 0.8879281 -0.28115118 -1.1871647 1.5164005 -2.3576891 0.39516526 -0.61405575 0.0017267317 -0.15531318 0.19361621 1.1878214 1.3759775 -0.48840475 0.62147623 0.3501784 -0.23291144 0.3782733 0.28030097 -0.41437143 0.15523434 0.66025937 -0.87371755 -0.68369937 1.0728239 0.049874425 -0.9379388 0.5841785 -0.122228384 -2.1260836 -0.044913612 1.4893783 0.64686906 1.2181681 1.3726023 -0.8453504 0.6514081 1.3993835 -1.8275214 1.2174383 -0.010841131 -0.30162543 -0.32853362 0.036140516 -0.7804451 -1.1236715 -0.171361 1.1735176 -0.35446703 1.4230273 -1.5495355 0.0375534 -0.75957847 0.7970058 3.050018 2.9109325 -0.73430383 -0.40901056 0.11572699 -1.6128032 -1.6099403 -2.1449094 -1.1885043 -1.8593903 -0.12883085 1.3534236 -1.1150043 -0.81851465 -0.7685181 0.6741345 0.48730344 2.3767948 -1.0206338 1.9091977 -2.5210304 -0.11465107 -1.5647247 0.3643465 1.0160124 2.3371127 0.20761086	Dibromoacetic acid is a monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are replaced by bromo groups. It has a role as a marine metabolite and an apoptosis inducer. It is a monocarboxylic acid and a 2-bromocarboxylic acid. It derives from an acetic acid.
451476	-2.032031 6.460851 -8.667469 -1.8039644 1.3903484 -16.119556 -11.680395 7.899813 -2.180086 9.554291 14.4424715 -14.989122 -2.3594797 12.281731 12.736071 -8.807577 0.7922337 -1.2969857 -21.274717 5.92294 -12.133003 -8.305912 -1.0258825 -5.6697717 1.6944021 -1.3982378 -3.3496196 9.32838 -9.060471 -10.011243 -6.095483 -3.8397067 2.8179646 11.311769 -0.8498832 9.179398 -1.8849835 6.475858 0.93710524 -1.1668276 -3.9080563 0.9445707 3.384744 -3.7200246 -4.4249287 -0.29688647 14.980294 -9.919961 -8.280497 8.271993 10.841565 0.81975746 10.504749 8.799909 -2.1221318 4.971096 -10.258639 -6.504811 -9.039365 -4.6492376 7.812406 -1.7171228 -2.5965598 -4.8481593 -8.367229 3.3169942 4.3590455 7.5515018 -2.8403566 4.739391 6.7468343 -3.5498261 -5.6264143 -0.9221616 -6.464168 -6.4729924 -9.82728 10.938326 17.666615 15.969599 6.909279 -8.940272 -2.896771 4.1464596 -2.6596835 -2.6197283 -4.3580213 3.2265687 11.566464 -0.30548105 -2.192936 -7.6213226 -6.548071 1.2801067 -0.9425899 5.7235875 13.066325 -4.888903 -9.125768 3.5471635 -9.7014885 -6.087356 -12.416516 2.4558816 5.2386484 -1.5502158 -0.040794022 -9.517237 5.2539005 1.6145371 -18.509544 1.0513405 -2.1381376 -7.2520323 10.52141 2.9930193 6.5826445 -0.4716218 -2.412411 16.12474 10.18617 -7.379938 -9.743496 -9.7620735 10.136809 -5.4139104 12.510619 2.5916104 0.7362741 7.518478 8.912319 -1.0972137 -5.599455 2.4440477 6.4697394 2.2100613 5.0235705 -8.942261 2.6765158 9.80316 -7.4903293 -2.7118447 -0.495315 0.69341135 16.956142 -2.1278713 -6.843104 6.3512125 -6.077287 -2.2527518 14.338604 -12.284916 -11.096062 -4.3714027 -3.323052 0.3172527 8.753637 -2.133487 -1.3247743 -4.534299 3.0499344 -0.39537352 -8.922606 2.2633896 10.64598 -8.664426 12.217266 4.202503 -9.36796 -6.541706 6.171834 -0.80845577 10.737946 -1.1333915 5.119758 -0.70117867 10.959977 6.30482 -3.0505054 -0.24956036 7.188872 7.9715834 -9.283766 -7.7484207 3.2778406 3.4675562 -11.292807 8.901512 3.1186032 1.1197796 14.467325 4.705195 3.124057 3.8931642 -11.055581 -8.156914 8.594409 -1.2345424 -3.4089036 -5.2108965 -4.03029 -22.846333 7.810497 10.076153 1.524436 6.1221533 2.308726 -3.2590914 12.957647 10.989894 -9.812259 15.655783 1.8330597 6.1986494 9.249361 0.36815724 -0.47590387 4.1999645 -5.788817 -4.8013406 0.7365202 -16.243092 -12.342019 -1.5799257 -6.7926555 -7.392778 12.493274 -4.089963 9.576499 -6.1951795 5.5068116 21.308311 1.4948022 -1.5567278 -1.023169 2.468202 0.3499316 -0.4221296 1.9498419 -4.1793394 2.247801 -9.367704 -7.591524 4.550675 -6.8311024 -3.192574 15.42547 -1.2889085 -5.980075 1.6231947 1.3283815 10.9984 8.960359 1.4152913 -10.824218 0.49141818 2.9547513 -3.736277 4.454258 -10.788209 2.8997414 -6.7078285 -1.5115001 9.250056 -7.4262624 -4.245017 -2.2583513 7.039999 -0.103789896 11.687672 4.886243 -1.7298362 3.744402 19.828453 16.949047 -8.645541 8.881723 7.404368 5.7506046 -3.773092 -11.203121 -11.455194 -6.7044396 11.815263 15.457588 -11.147647 9.894682 -0.46431887 8.206005 -0.8273803 11.663661 -0.74762547 11.473518 -4.032362 1.071393 -6.974283 1.7258968 4.8422723 6.954624 5.615165	Acid fuchsin is an organic sodium salt that is the disodium salt of 2-amino-5-[(4-amino-3-sulfophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonic acid. It is used in the Van Gieson method in conjunction with picric acid to demonstrate collagen fibres red, and in Masson's trichrome to colour smooth muscle in contrast to collagen. It has a role as a histological dye. It contains an acid fuchsin(2-).
91825628	0.60501266 1.5762459 0.4127155 -5.43558 1.1045125 -5.121964 -2.0097494 5.663937 -3.615654 2.709255 4.9997597 -9.564664 1.5366265 2.9458566 1.2209238 -3.6746325 0.7346726 1.7462368 -9.18594 1.5668323 -6.1380258 -6.5831423 -0.08841908 -9.247505 -0.3288645 3.2257223 0.3631755 8.249624 -4.971619 -5.388512 -0.40190664 -4.3089314 0.3716058 4.671089 3.1692326 5.202327 -2.033348 7.6624064 -1.8814727 4.442939 -1.8419323 -4.0742555 0.17792456 -4.117791 -5.396943 -0.7012831 2.3144505 0.34638682 0.71109414 7.0904913 5.8587627 2.0232055 4.094172 4.8209205 1.3646567 -2.3284628 -0.847801 -3.5331264 -0.07991366 -1.5318512 -2.822954 -7.7421966 1.4265488 6.988116 1.935141 0.5852432 1.3603982 0.6940902 1.6342473 0.9139869 1.1697536 -0.8260371 -3.443724 3.329362 -2.7412949 -1.6141145 -3.6734664 7.4955535 3.766469 4.11251 -3.3613489 -2.6635854 0.8176846 3.9914768 2.409491 -1.6635721 2.4593272 1.0683812 10.421602 -4.080048 0.17005402 1.4006715 1.7728244 -0.49048117 0.33234864 0.8778236 1.0546857 0.8965462 -0.12859854 3.0670638 1.3429395 -0.69926745 -5.3622394 -2.1242025 -2.7221453 2.8194742 0.11248345 -1.2164245 2.2115972 4.4979563 -5.2275023 0.7863478 -6.1671076 -0.2186725 2.3768458 -1.6291969 0.7821965 1.3716553 4.166227 8.241318 7.8743095 1.8016956 -5.375885 -2.3682625 3.8962348 -9.7980995 6.459753 8.776344 -0.7459297 3.4565163 8.670671 -3.0983624 -6.1780367 3.1848557 7.394238 0.6802498 0.99714655 0.93712914 9.503937 3.0374749 -4.8582935 0.030472405 -2.0503278 5.1921525 9.1076355 -10.866557 -2.2381458 4.757941 -6.260402 0.6386196 3.9891615 -1.2824668 -9.833092 2.7322557 -3.4977787 1.7809515 5.539178 5.3811264 7.079848 -3.744846 -6.0324826 1.4400916 -3.4056664 -6.8006587 6.1963515 -1.6624652 7.263832 6.1669817 -3.6988494 1.4626509 1.8582095 6.9506702 2.3816361 0.7341244 -1.1994463 -1.6342326 9.359198 3.8215578 -7.854994 -6.497902 3.7657912 0.002529934 -6.298338 -0.2036055 5.8739014 2.482087 -4.4629374 2.8801389 2.5449488 5.983887 4.2435164 7.1161366 -1.2201943 -0.4953845 -2.9335954 -0.3320507 1.9172665 2.795559 1.1249831 -0.42298162 -4.1218653 -3.7675083 2.911611 3.8512352 -0.65986633 -3.796359 0.47947523 -1.1398556 2.669409 2.211354 -2.0803058 0.91086835 2.8599913 -4.1950736 0.8540692 -0.14505877 -3.9247897 0.40674922 3.011523 -3.3374453 -1.8712448 0.92307293 -5.6200004 1.4751275 -12.051122 1.4754993 0.017880157 -0.6498152 -3.6526537 0.6489051 2.930328 5.0321326 -1.0955714 -4.1954875 0.12769261 -0.09748463 5.139652 0.8848287 -1.6501703 -1.405781 0.045941517 -2.4137158 -0.67731524 -0.9138644 3.0637617 0.73342186 2.1515791 -1.022562 -4.2949905 2.68818 4.6499233 2.7692611 0.37517375 1.1248994 -2.2323985 -1.8196863 4.9090657 -4.296674 -3.018657 -4.7540812 1.6581532 -5.4335923 -2.32814 0.7835097 0.30657038 1.2524424 0.06497052 -2.9073484 3.8974433 0.80218905 -0.7860306 -4.0382104 1.2426162 6.0226793 5.404879 2.5772688 0.025588918 0.6628905 3.126737 -2.9153428 -7.2977643 -1.7226348 -3.241029 2.4818134 6.9347672 0.45371094 1.8354291 -1.208643 6.6531987 2.876453 5.58557 2.4151971 5.4433155 -2.6691742 1.6841677 -7.2502785 3.6410394 -0.8213567 1.8587832 4.360563	4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 4-methyl-2-oxododecyl group.
478266	-1.660524 3.9572604 -1.9169414 -4.2677155 3.2420964 -7.1565294 -5.009413 4.786428 -5.0232797 2.1061773 3.7192082 -6.045185 0.7737868 0.876425 0.56336045 -2.2926247 -0.08911435 0.51832855 -8.034718 3.1919978 -5.7951584 -2.6305683 -0.6461115 -6.274551 1.4255619 1.2908012 -0.9601697 4.3293223 -3.2221231 -5.628675 -0.5433522 -2.095861 2.530034 3.344431 -0.16357347 3.936405 0.0539331 3.490458 0.29176682 3.654212 -2.5628378 1.0062772 0.50044256 -2.5700538 -4.8386326 -1.1491449 4.1374683 -0.81861895 -2.5107667 3.8183877 4.6846156 1.1562126 1.9068578 2.3653145 -1.0178381 -2.253268 -0.12226351 -2.8458972 -3.279999 -1.717322 -1.5608158 -0.6603452 3.4875507 2.3431385 -2.5566244 3.2546155 0.5037807 1.0722295 -2.0552258 2.5133522 0.6487659 3.762133 -3.8094175 1.6030684 -3.5093462 0.2951157 -2.9190972 3.5684042 3.9403265 6.9690895 -1.9906621 -2.7879038 -0.13105908 2.113608 0.41555145 -1.8040025 1.7621112 0.16786274 6.7820506 -1.328459 -1.7774762 -3.5979054 -2.2011943 2.5258396 0.20125945 1.0181108 -0.11705032 -0.93145114 -5.1044197 2.7100544 -1.4256376 0.2212663 -2.8348129 -2.05626 1.0096619 -0.93151075 0.7926606 -3.7812803 1.4571873 2.5602026 -4.4579806 -3.4562829 -5.0894427 -0.9144416 4.806317 -3.3239007 3.6794484 1.8722101 1.493609 5.935235 1.7094119 -1.1555175 -5.718551 -0.7922824 6.1700764 -5.9011874 4.7879715 7.493926 0.06785885 0.95585454 7.4425898 0.13139197 -4.83355 2.637627 5.5009956 1.0031968 -3.7029169 -3.8325486 3.7684393 2.737443 -1.4323359 -0.8058888 1.2550423 4.283854 9.156839 -6.63217 -3.0298789 4.2142787 -7.3919616 1.5653217 8.472964 -3.6022904 -7.669221 2.4888391 -2.5596902 0.8646299 4.3882136 1.233177 2.3292537 -5.7841396 -2.222942 -1.6371353 -4.71142 -3.7523694 4.988913 -3.8386927 9.014342 3.4645386 -2.5008934 -2.5409484 -1.0792326 -0.37160522 3.8610811 -1.1537036 3.2490532 -4.223124 7.3237853 1.3753762 -8.797796 -5.1590953 7.7340884 -0.90906984 -4.7581444 -0.57005054 5.7968564 3.3652813 -4.907482 0.78354454 -0.50294775 2.1050508 7.9867253 0.17619763 -0.46126747 -3.455895 -5.2840605 -0.6276067 2.060958 2.2058885 -0.013637003 -2.312024 -1.422687 -8.981005 2.506524 2.118808 0.69112444 0.320346 1.6197851 -0.6091068 5.238197 3.094419 -0.75278497 5.746661 0.94273955 0.588169 3.5584576 2.21637 -4.1651516 1.8810585 0.51703775 -1.7816961 1.8663884 -3.9490356 -6.0546613 -1.3173913 -8.679331 1.211082 1.787852 -1.5426157 -1.5593942 0.17393765 0.22296707 7.9965854 -1.4455866 -3.3637476 -1.5498397 1.5551686 0.9210725 0.51897824 2.24805 -1.2850482 1.0853788 -2.669648 -1.575803 -0.028660106 0.09252297 -2.150935 2.3462982 -0.9015341 -4.4610286 3.542437 3.589887 5.098759 2.9061284 0.24809499 -4.5412617 0.76069206 5.0829105 -5.0035696 1.1923431 -4.332923 -0.7423726 -3.5821772 -3.1631088 2.4909513 -1.5886325 -0.66289926 0.4407413 2.059588 3.0703187 2.0034988 -0.3463082 -0.6914646 2.5073893 5.6261334 8.519504 -2.6194685 1.4219557 3.5501823 0.77862567 -0.279576 -6.4244523 -6.943986 -2.8259535 4.886988 5.3301444 -2.680783 3.7439275 -0.263566 4.1912417 -1.5246143 4.890738 0.043894477 5.6404715 -2.254699 1.256027 -5.6026196 1.9931995 1.0730906 1.1688408 4.139576	L-ornithine 2-naphthylamide is an L-ornithine derivative that is the amide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-ornithine derivative.
102547	6.1374846 11.75716 3.9687328 -12.521502 6.4248543 -11.882257 -5.4821706 13.25079 -7.99784 6.5908284 11.425816 -15.458193 1.9257047 -6.7658844 -4.6788497 -7.633343 -1.8017694 11.7191515 -19.992264 -0.068283595 -11.585807 -7.142906 -0.82611454 -24.69571 -6.207257 13.924301 -0.7370753 16.880539 -12.521309 -11.090476 2.1224227 -8.905468 -2.285559 11.653345 14.274432 10.132814 -10.071502 28.612211 -4.060528 12.388645 -6.467082 -15.344688 -2.9236395 -7.4159217 -21.747774 -1.2055945 -4.479019 7.404311 -1.2060213 12.637779 15.344566 6.5301666 10.88338 11.059774 10.939681 -15.352379 3.833177 -4.2232533 -1.518412 -7.9690194 -4.706379 -20.656391 4.968744 25.603653 10.56809 1.7686276 -0.5265844 -3.4589918 9.366987 -1.0580719 -0.8760132 -1.3615117 -12.018242 13.40315 -4.6636972 1.3804557 -5.025461 13.122623 2.923556 4.887335 -13.9005575 -4.421171 -0.28991294 12.756482 3.7427423 -0.39038473 9.467609 8.790242 25.63243 -12.710079 4.164314 12.645365 10.946063 -1.9478319 -0.9598905 -2.5205028 7.1297207 -3.3037684 13.681719 15.222406 12.766551 11.195469 -10.056889 -1.6131977 -18.81421 8.24645 5.8986235 0.34933782 6.9876094 20.763914 -9.8979645 9.62682 -16.572466 -1.9381129 4.9334736 -0.61023396 -3.70158 5.844868 12.40465 16.970572 23.118586 7.295953 -18.275343 -1.4955401 8.049282 -29.996698 17.531424 22.02811 4.386177 15.095608 23.462862 -13.158278 -9.042119 12.032786 16.860998 -4.052226 10.070798 7.6554627 27.956444 1.6542745 -13.1419 1.6746162 -0.96820205 9.823536 24.158596 -30.451052 -10.077448 25.923384 -18.794247 4.504029 9.766916 2.1321826 -13.711251 4.6184974 -12.201005 9.885669 15.594366 23.83279 30.968874 -2.8675349 -21.264816 2.991398 -15.59483 -14.605727 15.430432 0.2821447 16.045794 18.524837 -11.7568445 14.4630165 11.322536 18.263802 -1.7972733 0.70800704 -5.5853124 -3.6338491 29.959562 10.773534 -23.524572 -25.874222 2.4463444 2.4480107 -9.708512 1.8718686 15.512327 10.056572 -2.059386 1.3075247 10.625998 16.331202 6.226542 26.904242 -4.292262 -1.6796932 -2.7199078 2.575273 2.5189538 13.972611 7.919783 2.9708078 -17.70151 -3.8780713 8.781991 9.661312 5.1035185 -13.263955 1.3737278 1.732373 -0.114041686 4.7961335 -9.2707615 -3.0941846 9.54328 -17.742325 -0.9681216 0.3344921 -14.278429 -2.353764 20.284285 -5.5139723 -7.8085785 10.19968 -11.271863 10.625839 -36.64998 2.3172429 -11.360702 1.1359506 -12.652288 13.404764 1.1698055 6.501285 -12.90642 -10.322411 1.3575734 3.015894 25.952383 0.44861788 -9.1288185 2.2494574 -0.42674258 -4.675569 7.413429 -5.6167765 8.604882 4.6816916 5.293905 -5.4735384 -5.977571 14.265513 11.909309 -2.312611 -2.0000582 1.7781126 3.018242 -4.2325797 10.48075 -19.10993 -12.598702 -7.7152505 3.9822383 -11.760425 0.0008258056 -10.005283 15.34907 -2.517729 0.97555214 -12.407509 14.313903 -7.6471095 -10.882358 -5.491831 6.0174813 1.8359107 5.336721 24.424665 -9.517404 -14.343876 13.824802 -6.379309 -7.2085547 -5.7176676 -8.283105 -6.0289745 17.928854 5.4503136 5.1293473 -4.077201 12.064733 8.254518 17.678143 3.4333358 13.248354 -1.6249331 9.318347 -15.754984 8.684122 -0.3076889 8.450188 12.559815	1,2-distearoylphosphatidylethanolamine is a phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 and C-2 is stearoyl. It derives from an octadecanoic acid. It is a conjugate base of a 1,2-distearoylphosphatidylethanolaminium. It is a tautomer of a 1,2-distearoylphosphatidylethanolamine zwitterion.
16681432	-1.046452 14.881246 -13.659659 -5.782351 -4.048719 -16.317019 -10.048776 2.8533967 -10.044315 7.131916 3.3109517 -24.066952 -0.8100594 2.548628 -9.029905 -6.5024233 4.4687176 3.0289812 -17.609386 7.587631 -16.13634 -9.090018 -11.468234 -17.27538 -11.004963 9.662918 5.855639 18.478125 -9.901822 -13.851231 -0.06511748 -6.6985645 2.5785465 19.534273 13.615621 4.1021757 -9.3934965 0.7889973 -3.3198845 10.523705 -3.8461015 1.2977127 -1.5501349 -2.8584225 -19.903154 -8.924205 3.3369367 5.860867 0.023532227 10.902651 8.543164 0.71112096 3.9006777 10.210129 1.7032821 1.268018 6.4009047 -1.8409302 -8.012857 -6.448482 -0.022931382 -3.5964155 4.603827 13.38812 -10.742646 2.0172148 14.120265 16.180435 0.7620521 -1.5076755 0.55204964 16.615454 -18.45056 -10.358674 1.8238612 -11.75793 -16.788939 15.269535 15.015292 21.112614 -5.6202693 -16.862404 -5.0160165 23.578733 10.027723 -6.3478055 5.495045 1.4011151 25.97206 -11.912107 -4.0888715 -4.697717 -4.030924 9.549012 -11.581906 14.49867 0.022651114 -2.4261475 -10.195334 0.43524423 1.4229467 -11.993118 -21.870852 -6.3647847 17.65066 -1.838531 -3.6709595 -10.350254 -5.571356 25.939838 -12.295781 -12.682697 -16.881857 0.46900594 17.238768 -8.339174 10.823637 4.91732 9.095037 18.940178 7.4947047 -3.6274252 -18.14134 -3.945301 18.091286 -26.084713 33.445133 16.202282 3.2844126 18.58575 25.630268 -8.167184 -21.52976 19.266739 25.761997 0.40950254 7.45073 3.1204703 23.114676 14.175863 -5.505229 -11.568411 1.6517473 19.1849 21.59369 -13.394176 -9.445801 18.690304 -16.857588 -0.5054597 3.8520777 -0.95612764 -25.271637 1.1563892 -0.94749135 -8.756929 23.077534 8.259194 16.728237 -18.783716 -19.312405 2.829635 -25.076633 -12.992707 4.2750363 -16.655874 29.14084 16.557257 -14.006942 -11.047438 -13.08831 11.583907 13.62192 -2.0567276 -0.028873771 -14.007642 11.485636 27.069794 -18.081947 -9.318293 9.35154 0.41363412 -13.2477045 -4.0020227 17.058426 -6.08798 -4.7717023 9.819002 11.866101 8.419284 24.085918 15.104296 10.834835 -10.135438 -12.776113 5.7997503 11.079232 8.071147 3.033594 0.23987922 -2.5818145 -16.352636 9.439803 18.890795 0.71400374 3.0592868 9.141092 -0.029524982 4.2745643 11.764558 9.848481 3.4000235 6.287331 -4.0099225 17.721264 9.550542 -6.586411 -6.768127 -4.125288 0.48694852 14.6450815 -15.971613 -14.392275 -2.18534 -25.336868 -6.3693833 0.4935309 -6.392456 -15.427798 3.1344466 -2.0595255 5.8009825 -7.059105 -6.6769156 6.209729 8.031481 13.06312 -1.1738795 5.43513 -3.235101 4.887808 -6.8388715 -9.027365 2.2373388 -5.3497796 -13.213182 6.1050115 2.279125 -5.626628 4.744416 26.417868 9.197651 -6.612963 9.063512 -10.195375 12.829384 18.040524 -14.230304 0.4896286 -11.440526 -4.8113785 -15.664703 -17.397486 4.6221037 -8.264193 -0.016527258 2.0052288 7.7257943 17.446306 2.2784176 -5.305494 -4.405645 0.574602 14.814308 16.860449 -12.309504 2.072356 1.5810382 -8.456603 -14.256829 -25.472252 -9.15847 -10.112993 6.6666512 17.324007 -12.317891 -3.8887618 1.9149549 17.909575 -4.987179 13.027869 -9.982539 22.360558 -5.5191097 -2.3648932 -19.90169 9.966211 -3.2403126 1.9817104 13.122305	Carbetocin is oxytocin in which the hydrogen on the phenolic hydroxy group is substituted by methyl, the amino group on the cysteine residue is substituted by hydrogen, and the sulfur of the cysteine residue is replaced by a methylene group. A synthetic carba-analogue of oxytocin, it is used to control bleeding after giving birth. Like oxytocin, it causes contraction of the uterus. It has a role as an oxytocic.
25105145	-0.39054435 12.67161 3.8879352 -9.98914 4.7767434 -18.340855 -9.644554 6.382268 -4.822407 7.8544765 10.111073 -15.136466 -4.399085 5.2529078 -1.2597106 -4.47193 3.2258072 0.66412026 -26.912174 7.7341137 -17.84887 -12.09173 -2.804479 -22.175762 -9.08215 10.743806 3.523897 13.816056 -5.3608837 -10.833788 0.11118659 -5.5276837 2.3607502 14.1889305 13.268964 9.559202 -1.8687372 20.215559 -4.508391 8.970343 -11.325263 -10.288873 -0.56372046 -3.8870575 -16.59916 -2.5825238 1.1156523 5.0409 -1.6793627 17.887083 14.331145 7.8076468 13.642353 5.164928 10.969122 -5.3330274 2.2762759 -0.6511716 -3.547111 -5.557326 0.9048829 -15.923431 5.062095 16.247896 4.6824846 1.6890994 2.7113202 -0.21820134 3.2251031 -3.5357018 -2.0212944 4.5640454 -8.589287 10.018676 -5.5693507 -4.110395 -8.051782 12.378531 5.5022297 3.7119865 -7.6412377 -8.21025 -0.5492781 7.670496 6.886968 -5.2170916 11.26387 6.4380937 22.914803 -7.1249027 -1.3372755 -1.1788834 6.552984 -0.03703747 2.549102 -0.5380535 6.864884 1.6096221 0.51594603 10.046633 11.26359 5.3315597 -11.041569 -3.9012685 -4.9335437 8.509569 0.33449906 6.459553 5.364931 14.113864 -12.297001 4.7789655 -8.5492115 -5.2980456 8.778714 -9.41391 -6.0403476 7.9180155 11.229044 15.747052 19.255383 3.7016983 -19.392752 -3.9657817 8.334515 -26.991385 18.623743 22.216377 -3.5646734 12.585905 16.486647 -5.8306437 -15.3072815 14.651896 20.810534 1.2598531 4.7242184 -2.04301 23.220108 3.9139574 -12.313134 2.7289188 6.623757 12.979055 28.938435 -27.610703 -10.902094 21.474356 -19.04992 5.580205 11.478672 -4.120361 -15.236247 8.714285 -8.205019 5.5713143 17.221273 19.052227 25.447893 -5.8118873 -18.024935 1.9526465 -11.624056 -11.025386 11.076052 -0.32995796 26.888432 11.032695 -10.3019495 6.875097 5.881049 15.36783 7.5911775 -2.1325092 0.1754835 -5.179903 27.79736 12.664674 -20.321087 -17.085514 4.1805377 2.691119 -12.639864 1.6216114 14.744313 4.3990893 -4.566327 -1.9290305 9.864926 12.481496 14.696595 17.668701 -3.3152137 -4.2219653 -1.3789977 4.286427 2.582677 8.9733095 4.786924 3.6813443 -6.0028505 -3.4255188 7.555475 10.425243 4.499648 -7.9653177 -3.6390867 -0.72502434 4.634385 5.9392123 -3.57309 0.9628978 3.3098729 -8.163176 1.0686195 7.1104174 -13.575006 1.8725512 8.946665 -9.927677 -1.3666548 0.56389153 -9.836193 5.400408 -26.10287 -2.41199 -7.9431877 2.1919408 -5.3212 10.270991 2.343379 11.273323 -4.686647 -5.9295745 0.25944534 1.3183919 15.798475 3.9846969 -9.472945 -1.5338264 -1.3101878 -6.344988 2.7441862 -0.53570575 10.728466 4.3980317 5.9603662 -4.87835 -10.087675 9.576451 10.2422 7.4877872 1.9323058 5.804843 -1.1746277 -0.030466847 9.797986 -19.180683 -10.245363 -5.3486 -1.4266249 -8.415673 -2.160876 -3.9421785 3.318249 -4.501347 5.1111426 -5.1405244 14.967211 -4.043556 -2.97926 -4.211839 2.2615426 5.3903003 19.248882 16.661308 -4.2831097 -6.24681 10.084064 -2.2004452 -10.482918 -4.959931 -7.5313935 1.7505647 19.604832 0.15929241 -2.102165 -5.799498 14.617907 9.792076 14.714546 2.9614377 20.984568 -5.071451 7.4051914 -19.94342 4.5006843 2.9194562 10.933179 10.841842	1-O-(alpha-D-galactopyranosyl)-N-[8-(4-trifluoromethyl)phenyloctanoyl]phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-[(4-trifluoromethyl)phenyl]octanoyl group attached to the nitrogen. It is a glycophytoceramide and an alpha-D-galactose.
1376691	-2.0127275 7.1222787 -3.983422 -4.6758704 3.3376641 -8.719736 -10.105872 5.8847275 -5.839258 3.837137 8.803769 -7.902252 1.2230425 9.444111 6.4008565 -6.056097 1.5967857 0.9891828 -11.390948 5.5238733 -7.154748 -2.0634003 0.16720134 -7.3617606 0.99472827 -1.966637 -1.0038881 7.1122165 -4.406991 -5.914193 -2.2492301 -0.29838273 2.7811074 5.1988316 -1.0083153 7.2639427 3.47873 3.3140986 0.96128154 -1.4786152 -1.9019141 3.5065625 3.3356042 -3.6731207 -3.5904865 -3.4076214 11.898499 -5.7815394 -2.1010406 6.0016747 8.07573 1.7054417 5.0613346 4.2975945 -3.693935 -0.3187463 -5.2165065 -5.7952614 -7.400328 0.02582961 0.67464525 0.16774413 -0.38842982 0.25369927 -3.9375453 3.6538098 -1.746692 1.7458832 -2.299935 3.7787826 1.564251 0.704407 -2.4554527 0.79269195 -3.3800893 -1.1992292 -7.2303524 9.184911 9.325018 10.651689 3.9809384 -4.4623055 2.9290416 1.0697061 -4.028011 -1.1433253 0.25568023 -2.1803207 9.197918 -2.4959874 -2.57768 -9.697013 -2.2385633 1.8883142 1.9003351 1.5831416 2.119598 -1.6300284 -8.363537 2.148447 -6.965306 -5.10493 -7.175215 -1.3592848 5.246017 1.2064517 -0.23400944 -6.4876866 3.0188932 1.4874692 -7.4876313 -3.918979 -4.553057 -4.6371107 7.8585806 -4.6688128 6.089686 2.8778138 -0.6504179 10.21552 3.604179 -1.6623495 -6.706018 -4.798028 11.878622 -6.650998 7.900253 4.5693398 -0.051091686 2.3348708 7.3641763 0.9761596 -8.475645 4.085617 7.0700555 3.6285722 -2.8164382 -8.932156 0.46883142 7.7153587 -3.572227 -2.0138254 -0.9788821 4.8859644 13.412832 -6.1686835 -2.8866994 3.0881112 -8.807089 0.26635224 13.368175 -8.282623 -12.441219 2.027416 -2.683565 -2.2579455 2.8554745 -0.8545484 0.65105724 -10.362108 0.45683712 -2.163596 -7.620177 -1.6060028 8.702068 -3.137415 11.892443 5.0737634 -4.4048157 -5.004122 1.3620915 -2.8677554 8.899897 -0.8952637 4.2432356 -3.6562455 6.750286 -0.003305599 -6.2674026 0.71677935 9.847646 1.3427224 -5.537552 -1.229976 4.149598 2.877 -8.571551 4.6750584 -2.2563205 -0.7682316 10.458821 -3.0223827 -1.2759078 -2.2396932 -6.6328726 -5.8781757 3.4840188 -0.97752607 -1.5099697 -2.1545556 1.1252122 -14.748279 2.3164465 5.473365 0.49479106 3.6493828 0.6708976 -2.686634 10.239413 5.3721304 -3.768221 11.046649 2.649534 5.3269324 6.1012325 3.7775452 -2.0995474 4.8653545 -3.6520765 -5.0182753 1.6170874 -13.128857 -10.411469 -4.6702833 -8.175465 0.3528462 11.38136 -3.7545776 5.0004764 -3.8434308 1.8002415 14.603298 3.5903568 -3.6969738 -3.4108832 0.4419626 -2.492601 1.6636245 1.0320196 -1.1050677 1.1325275 -7.360584 -5.8224034 -0.33216977 -2.4648852 -3.143121 7.466644 -1.3274964 -6.7655234 3.149572 0.27614298 8.448684 8.2487955 -2.4845514 -7.563268 -0.52099705 4.7789416 -4.003052 0.9722804 -9.982613 -0.62381905 -3.3670714 -6.462317 7.0397825 -8.010893 -2.198667 -4.003452 3.125675 0.27337804 8.520094 3.684226 -2.1787968 2.2544963 10.946022 14.428963 -7.584467 5.5011325 6.6261854 2.7576797 -0.8012889 -9.294818 -10.177803 -4.703403 11.956793 5.675476 -3.894612 7.439769 -1.4319205 7.294536 -1.4146534 3.5624826 0.18762542 7.9220643 -3.8748732 1.9343705 -5.148627 1.2588238 3.087308 0.8251575 4.405132	N-[2-(1,3-benzoxazol-2-yl)phenyl]-4-methylbenzenesulfonamide is a sulfonamide that is 4-methylbenzenesulfonamide in which one of the hydrogens attached to nitrogen atom is replaced by a 2-(1,3-benzoxazol-2-yl)phenyl group. It is a member of 1,3-benzoxazoles and a sulfonamide.
122706144	-0.32365832 1.7103473 0.6883566 -3.222101 1.8171364 -4.457531 -0.44604886 1.6155366 -3.0424101 2.0660486 2.5018713 -5.0120873 0.6727037 -0.035663366 0.6434821 -1.2256178 -0.16713962 -0.8242278 -4.8699384 2.4078314 -4.303767 -3.1247103 -2.121797 -6.69781 -1.7282345 4.1904874 1.5803125 4.348981 -2.7614515 -4.2891726 -1.0393717 -1.8410616 0.098898105 5.0666595 3.4115622 3.0752099 -3.6860306 5.165779 0.574762 5.3575115 -1.1501188 -2.645894 -0.14744107 1.6277353 -4.9731774 -0.21402615 0.44494677 1.1424071 -0.93757534 3.7972796 3.1002796 0.80979866 1.709907 3.1362996 4.0501623 -1.8078414 1.7380189 1.6675884 -0.08999847 -1.5508265 -1.3958604 -4.748035 2.8361187 5.8525925 -1.4236786 0.94866186 0.3363346 1.1733123 -1.1360992 -0.39147893 0.7966591 1.1922941 -3.4508913 1.5224116 -1.7272432 -0.571394 -2.553413 -0.19826242 -0.18511036 0.9040325 -4.631389 -0.63835156 -1.2195319 4.3416758 1.6883774 -2.5244682 -0.9640554 1.8669357 3.3647265 -0.2851054 -0.17821488 2.2919838 1.248998 2.144985 -0.015476827 -0.5836508 -0.4881996 -1.2594963 0.11574368 2.5939648 1.2312336 2.9263546 -1.5446882 -0.5822953 -1.767707 0.23533097 -1.0400109 1.7042149 0.3326977 4.8402195 -3.2405427 -0.3192256 -3.7044868 -0.12536412 -0.9734933 -2.7224894 0.43122405 2.654089 2.984647 4.4378433 2.7446737 2.5305257 -2.4282336 -1.098018 1.9071083 -4.3652077 5.559754 4.5300355 -1.8409753 1.5468776 4.8331895 -0.53937787 -2.7508402 3.9977734 2.1008465 -0.97348994 -0.62509614 -0.01182048 7.1381965 0.26858896 -2.0477374 -0.35321444 1.3851714 4.2919164 6.3486032 -5.2548714 -1.9293576 4.151781 -3.8142078 0.9181444 0.48009703 -0.22897667 -2.851962 1.985233 -1.3898786 -0.11493865 2.33311 3.3575866 5.5056057 -1.4119298 -6.104385 1.2485163 -2.3007128 -3.743692 2.2903433 -1.5269765 4.4437885 4.7079487 -2.749782 1.4713187 -0.4356554 3.1342027 0.071920946 1.0415112 -0.19930448 -1.5968286 7.7220573 4.457207 -6.2821164 -6.8929825 2.985441 -1.4846694 -2.4808242 1.4070381 4.042343 2.663641 -2.4980514 -1.3328652 2.816047 3.9587336 4.0859632 4.5248923 0.09208787 -2.4899478 -1.658865 1.3314028 -0.009460628 1.5923138 2.835512 -1.328281 -3.2073495 -1.7026558 1.4429168 2.79576 -1.3479853 -2.7833395 1.7498121 0.79318213 2.2529411 0.9735044 -1.5298198 0.6551254 1.3336725 -1.8480873 2.6053603 1.281357 -4.8971972 -0.10597223 3.200087 -1.3816965 -1.3173286 2.627862 -2.638944 2.2949853 -7.97231 0.6758312 -1.569404 1.1071541 -2.768574 3.3312154 0.3932637 1.7811414 -4.316131 -1.8452481 0.57799596 0.80956614 3.3165064 0.09858225 -0.909745 0.7175014 1.0260326 0.2683125 1.6052182 -1.3309536 1.2117512 -0.9799782 2.0627894 -2.62364 -2.8135853 2.1691911 3.5612736 0.82113147 -0.63342565 2.2660294 -1.0456709 -0.9327193 4.4213133 -4.451259 -1.3167169 -0.5729738 1.5852555 -3.0618231 -2.4366024 -2.5059085 1.4586911 0.87304103 4.0117264 -0.4359472 5.351051 -1.4140017 -1.4091616 -1.282776 2.9335704 3.8170161 3.407333 1.2525854 -0.78597087 -1.4203379 0.8526983 -3.1019988 -2.9876568 -1.3179036 -0.99974096 1.0076516 4.4959707 1.1659801 0.8999399 0.35413867 2.7933316 1.3025306 6.4405937 0.108032204 2.5967705 -1.6293057 -0.24442054 -3.3987935 0.84305084 0.14792041 3.7820904 0.8147019	N-hydroxy-L-trihomomethionine is an N-hydroxy-L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxytrihomomethionine. It is a conjugate acid of a N-hydroxy-L-trihomomethioninate.
91826521	-5.7147136 10.700711 4.0874825 -4.0712104 -4.0354404 -27.066406 2.959058 -0.5814601 13.234917 7.009866 3.1065645 -6.789744 -10.306736 2.7900486 4.380125 -1.1870612 7.800183 -11.907198 -30.511633 15.930889 -8.733702 -26.270527 -16.875097 -8.596537 -9.105975 3.7384622 8.069793 10.630284 1.5060245 -12.170907 5.001558 -7.702734 2.462376 13.925738 19.98951 4.5817723 -7.546083 15.23145 2.3059769 2.1762836 -13.956966 9.556768 1.7937307 -0.22653939 -6.8383374 -0.46923307 -1.1633695 10.946845 -6.3403735 27.089224 13.488643 -3.5007188 13.9874325 6.58441 19.563211 1.5246508 -2.184789 18.165419 -4.1354103 -4.716281 10.697654 -11.150753 5.521437 12.002556 -11.691501 0.778098 11.627181 4.4331617 0.35652 -8.268007 2.1751568 6.8889503 -19.95866 3.079337 -1.3503237 -7.225991 -22.944021 13.30625 2.5324693 5.3073697 -17.439653 -12.310062 -7.953211 6.35271 10.29343 -8.288599 11.258485 4.7392783 14.989246 -1.8137428 -2.0900373 -0.18311201 0.03947687 10.367801 -3.948485 1.432532 13.313816 1.6871539 -3.9105422 -6.1412163 15.328123 -2.4676204 -20.371153 -4.7950044 10.35555 1.6626881 -7.6377306 2.4728894 1.4351056 11.509993 -11.476171 4.3643985 0.10673289 -1.1936235 20.364817 -13.108464 -5.7967935 10.633947 13.882414 11.791081 8.861521 5.0458255 -14.907163 -5.708775 12.898527 -23.220768 22.765526 16.400227 -15.671994 12.91035 1.2820421 11.352251 -24.476812 24.020746 29.658876 1.7036811 3.2247968 -4.0267444 30.610605 18.199339 -8.523609 -2.424743 2.6598222 9.758322 29.244778 -18.415638 -9.833629 23.347357 -14.886096 1.1643648 5.9603486 7.4543576 -17.67401 7.599783 5.337531 5.4518104 26.3684 15.447528 27.971603 -7.445581 -26.87216 -1.6767627 -14.879633 -2.374324 5.9289293 -5.275116 36.1007 10.914208 -18.845648 1.6213087 10.194438 15.456419 14.057186 -2.5817847 -5.8494725 0.36430395 26.720697 24.375237 -7.142453 -5.4810004 -12.15363 -0.16851941 -15.984367 5.1740093 3.3261554 -1.1915859 0.18972181 -7.1726627 7.5160174 1.0277274 13.082515 8.738254 6.373838 4.951491 2.942606 9.951328 7.903825 3.3400912 4.87803 2.0912318 -2.0461712 -0.80244815 7.990709 17.772003 6.8378487 -1.8777938 2.2927952 -1.1729505 1.4272358 9.330523 6.4318056 -3.178131 -7.8224897 -2.607645 -3.0330598 12.071057 -6.560754 -2.490572 9.64562 -4.5280695 -0.2873768 4.1575093 -5.6860094 15.767881 -11.32872 -9.999297 -12.417534 9.829618 0.35806844 11.03663 0.06661074 4.2428346 -0.06027451 -0.53278416 0.7254927 0.7853027 10.995027 0.052319866 -20.867277 -12.298667 -0.8046916 1.0902917 -1.2538302 -5.161551 11.768464 0.057834372 0.7460202 -7.960246 -6.7309103 -1.5027041 8.890723 5.682821 -7.0749106 9.592693 5.2976437 8.686423 3.0850086 -17.136131 -6.461092 4.4659095 -7.2645764 -10.496047 2.426153 -2.149096 2.4833622 -3.9641001 9.802358 8.598556 16.81679 -7.3145704 2.5512695 1.7174422 0.55344045 3.5414524 20.32589 18.457396 -5.0995884 -9.02483 8.75739 9.260927 -3.4117424 0.80767775 5.7308145 2.227226 14.137437 -12.217828 -8.109853 -1.8584383 16.488285 3.2294521 13.647622 -14.192817 26.988277 -6.1276183 2.6751602 -26.777586 -5.4498405 -5.2058043 13.644287 8.49693	Alpha-Neup5Ac-(2->6)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide comprising alpha-neuraminyl, N-acetyl-beta-D-galactosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->6) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino trisaccharide.
88412	0.20654997 1.7678795 -0.03137958 -2.8252733 0.39667732 -2.1914139 -0.7765907 2.361151 -2.0669446 1.3700459 1.5555117 -2.5265093 1.1073369 -2.2308455 -0.4935612 -2.6953223 1.090946 -0.05226219 -3.5666947 1.7015809 -2.4575367 -3.4954228 -0.61518407 -4.194017 -0.43683088 1.6237502 2.231718 1.6209232 -2.1770072 -4.2446203 -0.7473834 -2.0716045 0.4334351 3.6414366 1.0333493 2.8661287 0.012939338 4.2262964 0.62956935 4.2613397 -2.1597652 -0.47435507 0.17994103 -0.79325664 -4.0201173 0.58856964 0.03066124 0.6964544 -0.6036135 2.5005705 2.2456956 1.3429406 1.6688228 2.9491553 1.5267262 -0.62259984 1.7549789 -0.2959184 -0.1267475 -1.7111065 0.3881475 -2.2464569 2.4475799 2.805595 -0.54944074 0.8016297 1.3156921 -0.15665932 1.1045575 0.50362325 0.9857677 1.3730748 -3.0440395 0.77512556 -1.0617049 -1.006911 -1.5675731 0.32283562 0.40102798 0.9898573 -2.1750553 -2.7749124 -1.2187045 2.8077714 1.5836112 -1.3502053 -0.8977426 1.5491313 2.513965 -1.0934479 0.052294 1.6607107 0.6515062 2.3961005 0.5462877 0.5013776 1.179199 -0.9792603 0.17610872 0.10591531 1.024032 0.6358248 -2.2435973 -1.0460544 -1.274903 0.38628063 -1.2369279 -0.75222856 -0.5037861 2.7895966 -2.2627518 -0.2250077 -2.6914878 -0.57350475 0.039237753 -0.63468707 0.51586163 2.2020233 0.00086808205 2.4977434 2.0445259 -0.1469697 -1.2580063 -0.951192 0.9396243 -2.8141084 3.1094449 2.944631 -0.21128365 2.4340672 3.3891172 -0.04696387 -2.2139254 2.3180943 2.7616007 -0.368645 -0.12345897 0.4620992 6.5805936 1.2218959 -0.7332776 -0.5901993 0.08149038 2.7338734 3.3833168 -4.9773097 -1.381332 2.5759997 -2.3121862 1.0989307 0.95796597 -0.57482666 -2.717516 1.0794369 -0.73762506 -0.06766817 3.7493522 2.819593 4.334314 -1.5644798 -5.557316 0.29217488 -1.9905704 -2.2016625 1.6915032 -2.5491157 3.7830079 2.305858 -3.4600158 1.077991 0.40980634 2.20573 1.272305 1.3191953 -0.35432035 -0.2218364 4.5962915 3.5286598 -3.2435784 -3.5205512 2.250393 -0.69959164 -2.527114 2.1336524 3.0495887 1.6352123 -1.6961625 0.39287055 0.4388244 2.2396157 2.4390535 3.2357478 0.3746298 -0.7728989 -0.9653564 0.14338747 2.2181358 2.2484627 1.1525135 -0.7158539 -2.577522 -0.7034448 0.89601564 2.8372064 -1.7534864 -1.0859617 1.2725258 1.3482994 0.98088974 2.054886 -0.17726837 0.6395645 1.0714927 -2.0032997 2.4503825 0.2781822 -3.6692784 -1.9625381 1.9270144 -0.035104647 -0.52135897 3.2551918 -2.6571348 2.600816 -3.8781235 0.8587119 -0.6740474 2.3777816 -2.70078 0.43808427 -0.037715428 0.22291115 -3.1718354 -2.5241864 0.80936044 1.288676 2.5772896 0.0026646405 -1.322174 0.012072451 1.0553734 0.45003015 -0.11790499 0.3575449 1.0190141 -1.9461291 0.81063485 -0.4685439 -2.0615568 0.9124594 4.038391 0.5423054 -1.0126557 0.32457632 -0.65942496 -1.0208831 3.635324 -0.9742133 -0.70402616 -2.156135 1.2357588 -3.4446433 -1.1595584 -0.707311 0.4898616 0.6051605 1.0257332 -0.13695587 2.8056996 -1.765743 -1.1122693 0.08323173 2.79786 2.254414 1.6812321 0.30005297 -1.7992564 -0.45845497 -0.25523186 -0.4750601 -2.6725862 1.0386144 1.0886432 -0.22270602 2.8269932 0.108140014 0.6570679 -0.26560465 2.586394 -0.48839515 5.1422815 -1.1794508 3.2098362 -0.6210573 -0.15199119 -4.1097393 0.9711083 0.33726227 2.6710572 2.3005688	Butyrylglycine is a N-acylglycine obtained by formal condensation of the carboxy group of butyric acid with the amino group of glycine. It has a role as a human urinary metabolite. It derives from a butyric acid. It is a conjugate acid of a butyrylglycinate.
71768096	10.659125 25.748219 -6.6064124 1.5626385 3.3413475 -26.831682 -2.942314 18.526615 18.602768 7.324388 12.374576 -17.84642 -2.4723594 30.108368 2.044238 -4.0842624 12.595823 0.6026785 -42.541862 22.322742 -12.920527 -19.481035 -21.068937 -8.162235 -16.772078 -0.76703 -2.8064623 19.841194 -4.1064763 -17.250305 -0.20035195 3.3657062 7.673914 14.355658 23.857553 4.545959 5.0139036 14.142898 -5.0540934 -9.808777 -7.92249 12.907689 1.3586489 -9.504637 -16.22267 0.28737518 7.3927517 0.8403094 3.1097128 6.387162 18.924156 -10.11942 8.526266 11.543106 13.618757 -10.032729 -6.4490814 -9.241455 -16.136091 -6.7938137 4.901627 -3.7661822 7.6596713 17.523035 -11.489437 0.2374413 1.0416069 10.89473 8.5182085 -2.7842488 3.238089 6.914274 -19.285206 7.5057015 -0.46385947 -0.30723625 -22.78724 19.327944 10.411324 10.917022 -7.7461185 -16.720186 6.401548 7.6784854 -7.8129163 -4.1994286 19.826664 6.0029464 17.270151 -16.576315 -6.423212 -1.8413806 6.0591855 3.0690603 -10.342143 3.1414933 15.473211 -5.648413 2.5541072 -4.468395 3.1749485 -0.15987568 -24.420246 -4.058539 13.044355 -1.1215178 7.695985 -9.71032 2.184862 20.157469 -14.843715 -4.242046 -2.600399 -2.342968 22.949766 -7.4344997 0.4519583 -2.1219718 17.267237 11.734712 17.926167 -1.5999607 -34.253136 -5.598228 16.911736 -24.682121 31.342285 13.25357 -3.432485 20.415678 11.820608 5.565679 -27.20353 22.732162 38.208736 2.818867 20.822357 3.688598 19.675846 27.723446 4.4085155 -5.116736 0.18913665 11.555566 35.43405 -8.390805 -8.252457 32.60497 -20.986572 4.0044694 21.117805 4.0014386 -36.853416 -3.827133 -5.929422 9.443994 27.334866 20.504534 18.398405 -14.391642 -17.156387 -4.349711 -36.401775 -3.9872162 4.315158 -17.080238 41.55493 13.061293 -17.675486 -7.1092644 10.405602 4.3742065 19.428108 -9.379922 1.0199883 -6.1858354 24.337296 10.574047 10.402682 13.244243 -3.8180726 2.4248383 -6.664344 -3.0545115 14.507897 -6.5624747 0.41986293 -6.993796 2.1566358 -8.525134 17.196562 6.1420712 2.7068825 -3.9237769 -7.465174 14.361448 0.18300064 -8.99452 -9.603854 2.3515565 -4.9402094 -13.798818 11.009685 14.880463 14.585502 9.62784 3.3922296 -12.949185 10.304205 14.636223 10.090197 5.652987 -6.852182 11.291863 -2.180254 11.152754 2.3830988 10.676065 4.335474 -10.391313 -8.29603 -24.22064 -9.459554 5.002517 -14.513262 -17.8412 -9.451454 -7.9362407 5.2245226 -10.238839 4.397525 12.7935295 1.8349991 4.588788 -10.262541 -0.67341906 17.40709 -0.7263129 -4.8804145 -8.6051445 3.9849806 -14.481883 -11.326288 -1.7383437 9.031761 -5.4826884 5.097743 -7.6125917 -3.0774255 -3.0166442 10.985322 11.374174 4.684688 0.5896177 0.47353953 15.632818 -1.0214088 -26.638374 -8.181291 -2.1535082 -7.159856 -4.4536686 -9.030461 5.094336 -1.5966828 -8.289171 4.9798303 -1.0198206 0.59435916 0.017089408 5.073667 8.111846 8.951326 -9.834727 25.22066 9.349778 6.616032 -16.133804 0.18577358 2.780635 4.441308 -16.774002 -9.776804 3.987622 7.3663864 -21.538364 -4.15541 -9.17035 10.460199 -3.1335218 -1.7450577 -13.186049 27.86207 -9.206321 1.3730136 -16.792995 -8.209535 2.6378157 1.7385287 10.372877	Poly[d(TTC)] is a single-stranded DNA polynucleotide consisting of a repeating sequence of two thymidine residues and one deoxycytidine residue, with all residues connected by 3'->5' phosphodiester linkages.
9548884	3.2125506 8.378044 0.4613996 -5.67471 -1.7445205 -5.6182933 -5.773978 1.8695773 -9.446422 6.4101467 10.764987 -7.201503 3.7971094 1.9978483 1.5668733 -3.278212 4.8231335 4.8154845 -11.457516 3.0014474 -1.6948242 -2.3407881 0.6069488 -9.426282 -4.994022 5.379638 2.6723928 10.825975 -5.429833 -6.19452 -0.26809314 -5.1563077 -3.3462563 5.233892 12.235586 7.785842 -0.32475287 8.764538 -1.1143153 5.964138 1.4867524 -8.28413 -1.5688442 -1.114974 -9.145655 2.845165 -0.3881122 1.9494802 -2.806277 4.6670547 7.6880803 5.6534038 6.8955946 6.3494654 2.3353188 -4.979746 -0.8976243 1.0436774 0.81620944 -4.6664267 0.53586173 -10.366993 0.45147192 11.943659 2.4228876 1.1590738 2.1994803 -0.57236487 4.0522413 -8.733957 4.5537276 -1.0905192 -4.757729 1.6915699 -1.4383509 3.282386 -3.424169 7.858128 4.1937833 2.53364 -4.463829 0.13764277 3.0490885 10.385733 2.0855222 -2.1773384 -1.5148683 -0.01229243 10.309096 -7.6853313 1.9967176 2.6637337 7.39878 -2.4787006 -1.2894542 0.2065847 -1.1284955 0.39433593 1.0506154 3.5403717 4.2255564 1.1499743 -5.8358626 -2.4023335 -6.7332788 5.760958 -2.1345153 2.187771 3.775242 7.1980634 -5.337839 0.64111686 -10.849603 -4.8392153 -1.3087445 1.3447962 -7.1134844 7.8020744 6.1384172 9.29723 12.598831 1.3919834 2.1105719 0.9492272 8.040922 -16.428326 8.716849 12.87957 -5.7756915 8.742422 9.888892 -6.4469166 -4.352114 1.8744838 7.92712 -4.917876 2.7982073 0.26945084 12.137955 3.1681662 -2.8116086 0.47559512 2.9638479 5.324777 8.536667 -14.749666 -3.9843025 8.737743 -7.079505 -0.18923396 -0.9587341 -2.6001534 -10.476145 3.0111063 -2.2410731 1.2384771 0.7460627 8.795944 13.423944 -2.9855487 -10.431232 5.8412495 -0.876873 -5.152768 8.47239 0.7666887 3.608526 8.836412 -3.2877285 5.4326506 -0.16101798 7.8321395 -0.4723098 2.9508276 -0.9901098 2.4322164 11.952034 3.7239308 -7.1806664 -6.429352 0.7486091 1.9121084 -5.8989267 0.5802909 8.000108 3.0895169 -4.1189127 -2.1557846 5.0282736 7.3266926 2.6557446 10.505347 0.6908554 -2.4320388 2.6645184 5.5974135 6.260309 4.149526 5.8879795 1.8115698 -0.45718828 1.9148312 1.8872154 0.20773295 3.4456303 -4.751242 0.8648229 -4.748977 3.6487966 -1.841832 -2.7202888 2.8299718 6.731503 -9.19848 4.0900507 -3.45647 0.19660556 -7.020425 6.092905 -4.585018 -3.9645872 8.867065 -5.493558 4.5239167 -15.803894 4.690802 -8.136134 -0.27170634 -4.8756742 5.8229246 4.5826993 1.4288778 -1.0649687 -5.2530513 3.3618433 -0.62328243 9.438715 -2.5843005 -8.1868515 -6.081411 -2.7817755 -1.363704 1.97768 -2.433688 1.2038239 3.8262625 -2.5642347 -0.36746857 -4.9104953 10.711501 8.958892 1.5948751 -1.4849597 2.8989074 3.7978575 -5.7925277 9.972647 -2.3458536 -8.54508 -4.9963045 5.008663 -4.700717 -4.0853605 -4.0321584 2.5909464 2.9669201 7.3588223 -4.315707 8.169835 -2.884163 -4.2581434 -1.9101783 -0.2309702 2.2615826 -0.8138322 11.944796 -1.1247164 1.6953318 7.065787 -4.639742 -7.325565 5.9013777 -2.3689392 2.4226756 7.536964 6.855485 0.720724 -4.2547283 7.1342244 6.775736 5.165728 1.210036 5.9076285 -2.1571333 3.0410972 -2.6249452 2.3658907 0.7576743 1.538162 1.8294703	16(R)-HETE is a 16-HETE in which the chiral centre at position 16 has R-configuration. It has a role as a mouse metabolite. It is a conjugate acid of a 16(R)-HETE(1-). It is an enantiomer of a 16(S)-HETE.
51351739	-1.5924153 11.914114 4.3159676 0.36941713 1.201307 -26.272821 3.5397937 0.6438247 15.585765 5.577013 -0.02511423 -6.9634175 -12.869199 12.315254 6.506032 -2.4491007 7.6560106 -9.366087 -32.037544 15.791873 -8.883516 -18.995293 -14.965551 -5.3614917 -13.203295 3.2999554 1.3532809 8.125173 1.9048039 -6.3034096 2.4261053 -0.52558124 3.775112 10.799086 23.08156 -0.57983106 -5.1761603 12.705438 1.2142655 -1.3993698 -15.12169 4.83596 -4.066798 -0.30094573 -5.083404 0.32479927 -0.3591986 7.0498486 -0.86102074 24.232126 9.805832 -3.9966705 12.612338 0.84401816 19.592342 0.49324977 -5.5855556 10.911451 -6.6671777 -3.3926084 5.2395067 -9.839577 1.8989311 9.7768545 -6.642361 -0.24836668 4.048684 5.9128737 -0.30709428 -9.330465 0.48430166 6.276673 -13.279159 7.1502495 1.7115908 -7.2451816 -21.102129 14.822413 -1.226304 3.4658976 -9.83211 -8.662218 -5.7616067 2.7062075 4.619948 -1.8966379 12.934244 2.854468 9.902195 -5.0896754 -1.8909519 -1.4759654 -0.23602623 1.8891082 -2.6233428 -5.967616 11.878717 3.0771296 2.5853636 -4.639267 12.804233 -0.09531598 -17.293703 -0.9419108 11.740329 4.686766 0.029506937 2.3365192 3.0875425 5.784559 -10.210047 6.9336076 5.5621333 -2.416711 18.218645 -11.6309805 -5.321627 4.6941957 13.203386 9.282845 12.52876 4.481215 -17.58026 -3.7263622 6.9101934 -23.869272 20.022692 10.005133 -15.78749 10.315648 0.2603252 4.8362813 -14.778829 19.990509 27.95126 5.648442 9.441121 -4.235302 18.042343 17.37577 -9.721779 0.37826097 4.329793 4.8936768 27.2482 -8.234226 -10.048248 20.554789 -16.996569 3.6585808 13.463552 5.1604085 -13.565311 3.4453168 -1.4715211 8.588697 23.944897 12.9667015 23.949951 -6.548992 -20.798727 2.7500978 -12.043738 -0.00925339 6.751663 -3.7246778 36.178715 8.434233 -13.443425 -1.4263461 11.190494 15.423818 10.108825 -3.4633017 -4.1717515 1.0071244 15.3039665 13.467985 -1.4346589 -0.34612483 -14.087022 2.6610553 -12.401234 -0.86133623 2.4284644 -5.0859523 5.4216585 -10.521689 3.7933524 -2.6084833 7.902386 7.9280143 4.078772 7.2884316 1.0050626 9.63792 2.773063 0.5479966 0.2552364 2.031102 0.645446 -2.0477834 8.7677 16.537315 8.244819 0.5307528 -4.0058436 1.5046893 1.1036409 12.047736 3.3920534 -2.7197056 -10.418237 -4.598328 -6.939117 9.470036 -1.8834584 2.4298604 7.1619 -8.237746 -5.106197 -4.3413515 0.7183796 12.214137 -4.5926723 -13.957895 -12.011156 2.885372 6.2948446 3.6032357 1.0050097 4.3411317 3.6508787 3.5822015 -4.76826 0.20874648 14.7839155 -2.0114076 -16.548594 -7.825739 -4.9780855 -1.9616567 -1.762023 -1.7450621 12.179116 2.823852 0.5224396 -9.037641 -1.498191 -4.301802 4.2528768 3.6554606 -8.296232 7.589949 8.912068 11.223048 -0.90942156 -19.345524 -8.2189 6.4655147 -10.683452 -6.7412972 3.019444 -0.90733004 3.3949413 -5.41024 9.396405 4.338629 10.464052 -2.1839273 1.2916137 1.6692253 1.6206536 -2.7554808 19.629543 17.884012 -2.119084 -10.843396 7.578851 7.676911 3.1021047 -6.0492125 0.34636888 0.3329528 11.343531 -12.24538 -6.5326424 -6.7911563 14.2775135 3.495936 3.362534 -8.432425 20.480755 -2.4047258 4.5087085 -16.890415 -3.8349514 -3.9251847 9.844385 5.081196	3-O-(H2O3P)-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Galp is an oligosaccharide phosphate consisting of beta-D-galactose having 3-O-phosphono-beta-D-glucosyl and alpha-L-rhamnosyl residues attached at positions 4 and 2 respectively. It is an oligosaccharide phosphate and a trisaccharide derivative.
84113	3.5095117 3.9595373 1.9884021 -7.4662757 2.7210395 -3.628639 -3.354259 6.442913 -6.3644786 3.7262585 5.858677 -9.043505 1.6531833 -4.301536 -2.6751504 -4.901217 -1.5061777 6.3489647 -9.128148 -1.8453906 -5.46989 -3.2751906 1.4282868 -14.054414 -2.1930513 7.7293444 0.017307658 8.72037 -6.8894525 -5.681177 1.3817091 -5.5795937 -1.2210016 6.0700397 6.744596 5.62379 -5.865159 15.867487 -2.4039505 8.165055 -2.9154668 -9.51244 -0.27518317 -2.918565 -10.568219 -0.9029596 -3.1089401 3.7343593 -0.064466104 7.2992783 7.686117 3.804774 5.859665 6.1171346 4.4487567 -8.093835 2.2951443 -2.7685041 0.7426217 -2.8522124 -2.7706223 -11.939355 0.803699 13.903403 7.6758966 0.9654064 -1.5316291 -2.400783 3.9772325 -1.335007 -0.88763267 -3.1833878 -5.144297 6.8692107 -2.215527 0.48877138 -0.9062976 6.7723713 0.91566235 0.8852484 -7.452909 -1.8598263 0.41967732 7.564863 2.3328416 -0.07174989 3.7025933 3.529774 13.687621 -6.843639 3.3724525 8.137673 5.945098 -1.1766782 1.1749493 -1.6010929 2.4705644 -0.8806303 7.3343806 8.55774 5.7005396 5.174311 -4.89247 -0.17723966 -10.797902 6.519639 2.9906433 0.90046036 3.3659573 10.880217 -4.936441 6.9041133 -8.79784 -1.6472701 1.2129194 -0.4368478 -0.8912562 4.401797 6.5265427 9.987308 12.505853 4.061981 -7.6507664 -1.2076861 3.7113922 -16.029228 7.6040144 10.614708 2.9267848 7.246852 13.123726 -8.412268 -4.3611484 5.5208597 7.3506174 -1.5430195 5.491703 4.2587094 14.193754 -0.11156128 -8.028603 1.9635924 -0.82725334 4.71387 11.741848 -16.413177 -5.915114 11.814036 -8.608322 2.4274163 3.5560744 0.44810772 -6.5776196 3.0795574 -6.752385 4.3677387 6.8604965 11.603433 16.261175 -0.78949785 -11.403012 2.0169494 -7.1337 -8.206835 8.772435 1.428836 6.4961615 10.950943 -5.826758 8.523927 5.8438864 10.446043 -2.0851297 1.6434445 -2.9560573 -0.873263 14.855415 5.9321613 -14.127704 -14.714173 1.4601611 1.790805 -5.124431 1.5201958 8.071511 5.067365 -2.4057257 1.2666094 5.3394985 9.928822 1.9352878 14.096782 -3.3676283 0.15656443 -0.6327776 0.50606406 1.0055938 8.268213 5.8653965 2.4599211 -8.246631 -1.5642616 3.3967626 4.540177 1.3146356 -8.638003 0.80849326 0.97133154 -0.74485713 1.7595348 -5.9636035 -1.7560494 6.6974897 -10.907776 0.6607026 -0.67285246 -8.22433 -2.4492662 9.231 -3.3354907 -3.9386978 6.6927295 -6.6248264 5.29428 -20.256067 2.7515 -5.2809405 0.045158044 -7.355392 7.4640446 0.19451487 2.0873911 -6.2368913 -5.8934703 0.5508387 1.8917819 13.067956 0.5541062 -4.734125 1.6838406 -0.7282717 -3.2014282 4.525144 -2.41809 3.210175 3.4806352 4.263976 -2.5888884 -4.4392586 7.807203 6.1682024 -1.6275562 -1.4837886 1.3430296 1.6591158 -3.3373377 6.1792397 -8.164921 -7.591242 -5.4633303 2.0852797 -6.158512 -1.2346249 -5.923671 7.300886 -0.24520884 -0.43108785 -8.016507 7.839923 -3.015206 -5.898249 -5.253856 2.6954415 2.9658704 0.34313717 11.614454 -5.222194 -5.2902207 8.497256 -4.5028057 -5.9836597 -1.8048364 -3.800241 -3.0578332 9.363938 4.95382 2.8745468 -1.9227443 6.8177185 6.3832703 9.410551 3.5948992 6.9108257 0.19184592 4.934162 -8.446753 6.466016 -0.8342843 4.363146 6.291883	Dodecyl dodecanoate is a dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of dodecan-1-ol. It derives from a dodecan-1-ol.
135563765	4.291967 20.36062 2.3546638 -1.7532709 7.0023184 -26.961563 -8.3330555 14.547649 15.343153 8.614181 10.968953 -18.410358 -7.574724 20.14491 7.1402564 -6.0686255 4.008928 -3.473053 -34.90264 12.12757 -16.605919 -14.570588 -22.251488 -7.29009 -15.906013 1.8990687 -4.608272 11.369067 -0.10832697 -14.009506 3.1070964 2.181424 5.416627 8.595473 22.423063 1.2432748 1.622035 13.100858 4.854162 -7.1063986 -11.858866 3.4562192 -4.921563 -5.7067823 -11.389632 0.81920487 5.867455 2.0967193 0.71617657 8.613686 17.618305 -6.260391 10.560172 9.289425 14.65104 -6.304183 -2.0911918 -5.2967367 -12.177997 -8.836524 2.861019 -6.443165 5.8530965 6.1106634 -7.7925873 0.3394972 3.7577949 5.4930844 2.1875012 0.6130583 0.983973 2.4116905 -15.709722 2.258414 -2.8916779 1.8721579 -17.293451 14.345812 5.732046 7.1862497 -4.7960196 -11.686965 1.8451569 7.158037 -1.9426333 0.7839464 16.120953 6.847902 10.573995 -11.735532 -4.932014 -4.9521084 3.9663744 -2.7094047 -7.648021 -0.7044686 11.751064 -1.4856911 0.98985976 -1.8847264 4.9926524 2.2655585 -16.69527 0.97143525 7.3456664 -3.1401005 8.634311 -1.8693277 5.0165744 14.0850115 -13.098785 -0.96190894 -3.958241 -5.344908 22.811768 -4.0534725 -0.24092755 -0.11451453 20.123621 11.588355 19.164673 -3.4951637 -29.966547 -1.5672588 14.377451 -18.435158 30.093485 10.993107 -4.188236 15.931311 6.1969695 3.7009206 -18.098564 18.36749 31.351713 5.556858 11.142914 -3.4221072 20.528976 19.67487 2.8074322 -6.3264 5.893175 13.121519 25.736763 -8.684708 -5.80915 26.430647 -21.530285 1.4549519 18.038273 2.675573 -28.309948 -2.4288507 -4.2858906 5.2189994 22.374382 15.385725 17.518734 -10.264037 -8.62675 -0.32602388 -22.964743 -6.8881845 6.655009 -15.986114 34.645275 9.188082 -10.336842 -3.2277083 6.843957 1.4313464 16.775213 -11.836649 4.2252526 -3.9160419 11.993769 2.0035543 10.847778 5.087157 -5.3788805 1.1216084 -2.5907633 -8.9207735 13.041936 -6.990648 -0.55506986 -5.1876154 1.2482339 -8.588986 18.880817 3.8006124 -0.25506184 -0.12603408 -9.036606 4.953873 -3.405275 -8.935538 -4.8143067 -2.4694138 -0.39231682 -10.209965 10.545215 16.294199 7.6688294 6.898902 2.5045705 -9.553758 12.120118 12.770049 3.9742074 5.5117283 -2.7023497 12.49069 -2.280198 13.571773 5.467542 9.849874 4.489495 -5.425372 -3.0561306 -25.79575 -7.898413 3.6573558 -10.8502 -15.240429 -3.3514369 -10.240497 7.116267 -8.113518 -3.5423157 10.907949 0.6428915 -0.1041767 -2.5691092 1.4823031 16.757433 -2.506594 -1.3902988 -5.0930614 3.4625163 -11.251835 -7.951229 -3.1528716 10.840452 -0.6621064 3.6336627 -6.5923343 -0.4670677 -4.807985 9.513284 7.6015797 6.1215835 1.3150861 1.8927813 13.779729 -2.5804067 -23.347134 -6.9624524 -4.4529576 -6.646852 -4.964657 -0.8065213 5.308828 1.2770731 -4.8925824 1.9357114 4.6051016 2.250268 0.9150127 2.4945092 9.244428 9.785068 -4.1439757 23.708073 5.5715466 7.701448 -12.110983 0.5899266 5.304216 6.3913383 -11.63962 -4.2175193 0.035327554 8.02482 -15.004445 -2.5059993 -10.739287 5.384817 -7.2524424 7.125415 -1.4220552 15.836642 -7.518426 3.9545314 -11.553606 -6.1706996 3.563979 -0.0072135776 5.270506	5'-pApG-3'(3-) is a dinucleotide comprising adenosine and guanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus; major species at pH 7.3.
5288346	-2.9705467 7.577441 2.908402 -2.1267428 0.5415735 -19.171501 1.664233 0.66426235 9.393436 3.8691914 1.055086 -6.4241595 -7.9271784 3.966306 3.2236521 -3.0242543 3.7465165 -7.947192 -23.376509 11.15155 -6.633253 -15.131373 -10.542867 -6.2976193 -8.348526 2.3622048 2.5390165 5.1303844 0.13050053 -7.6069236 2.189556 -2.3471968 3.3438904 9.310536 15.242791 2.329648 -5.1631284 10.5185175 3.0000596 2.1501794 -10.07349 3.8064878 -2.238486 0.40063512 -4.8971987 0.6311103 -1.0117382 7.0511193 -2.010389 19.475395 7.641591 -1.776257 8.336138 2.176292 14.314311 0.3431098 -2.706555 8.696099 -2.861303 -3.4480898 3.0577207 -8.079656 3.474897 6.9291954 -7.378076 1.6329142 5.504424 3.6696014 -0.6976647 -5.242051 1.6026937 5.6932416 -10.830806 3.209591 -1.5758458 -5.83327 -15.649041 10.126284 -0.94552034 4.2939615 -10.364294 -7.4664283 -4.850958 4.1036334 6.2939324 -3.5370703 7.6175847 4.202859 8.848787 -3.212756 -1.6789409 -0.22624269 -0.35856143 4.537729 -2.1093872 -3.1733716 8.012253 1.8519242 -1.1293718 -2.4729476 9.8516655 0.087327115 -12.486109 -1.7446139 6.505152 2.4026854 -1.8590878 1.395162 0.8705266 4.8528094 -6.714347 3.7682984 1.2570246 -1.891808 12.87161 -8.449927 -3.149667 5.915364 9.729259 8.369254 8.23525 3.2347832 -12.133639 -3.6266494 6.3729324 -17.798527 16.206268 9.498211 -11.0218935 7.063088 2.1703434 4.5973506 -12.094419 15.385364 20.265545 3.8131728 3.4197147 -2.5249696 17.949371 11.348058 -7.455193 -0.04754217 3.2876265 5.3569393 22.701578 -10.490873 -8.063254 16.584288 -12.208028 2.5397184 8.655217 3.2189717 -10.017562 4.432879 0.12981635 6.1932626 18.080904 10.714633 19.028807 -4.35879 -17.992136 0.6272578 -8.165156 -2.423105 5.9798737 -4.2732453 27.235926 7.9329844 -10.16208 0.74946946 6.872898 10.618607 8.273676 -2.6511686 -3.0449119 -0.23507965 16.46407 12.968931 -5.1477942 -5.194849 -7.6787295 0.7730306 -10.923646 0.64270514 3.323844 -1.2658174 1.767315 -7.2742324 4.4032154 0.15890509 8.215303 6.5501437 3.409545 3.7658236 -0.1258718 6.9478493 2.1588426 2.0630805 2.6459794 0.8896667 -2.1389072 -1.8657706 5.143665 12.410545 4.2478886 -1.6543837 -0.7949633 0.5188326 0.5147905 7.5288925 2.1011105 -2.17521 -6.4102497 -3.665193 -3.3305564 8.095283 -3.797411 0.13918293 6.910216 -5.078299 -2.6647015 1.1079817 -2.5695193 9.769493 -7.2198167 -7.6986117 -10.2958355 3.713111 1.5479612 6.1356606 0.027164955 4.111658 0.19893332 -0.36743504 -1.3931651 1.6191707 10.493929 -0.6805984 -12.88409 -6.2818375 -1.8132919 -1.0379455 -0.034640543 -2.8792622 7.6983004 0.6708263 0.46977234 -6.6907015 -3.013974 -0.75755817 4.7311406 3.8721504 -5.6817846 5.4599633 4.804756 7.1139803 2.1271217 -14.962814 -5.0078416 3.2522292 -5.6984797 -7.6482697 2.3693225 -1.7512726 2.868957 -4.0991707 8.070814 5.3272595 10.342047 -3.8198633 -0.55840313 1.2111804 2.2375834 2.2594368 15.030375 13.0682 -2.121749 -6.492504 6.3872366 5.1794815 -1.3557734 -2.9354506 2.4780617 0.48565412 11.176036 -8.726255 -4.2204437 -2.4858468 11.744485 2.7833645 8.227584 -6.597844 17.044086 -2.8067641 3.8630798 -14.97373 -2.3279552 -2.8919141 9.080627 4.736368	O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine is a serine derivative that is L-serine having a 3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl moiety attached to the side-chain oxygen. It is an O-glycosyl-L-serine and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine zwitterion.
9086	-0.15198334 1.2195165 0.53255266 -0.7834516 1.4280744 -1.2052217 -1.0698475 1.2083638 -0.8182693 1.3612314 0.3088381 -1.7739282 -1.2826672 -0.17113508 -1.0551559 -0.23689719 -0.051675253 -0.09135133 -2.4841385 0.49036753 -1.2889888 -1.2601438 -1.4521998 -2.1707237 -0.09753221 1.1655438 -0.37564656 1.2521552 -0.6308049 -1.3755702 0.51735944 -0.75828004 0.000721395 1.0917642 1.5636685 0.53033787 -1.6543198 2.2920246 -0.4067526 0.8531093 -0.63277817 -1.3633312 -0.22089458 0.1898228 -2.0218363 0.6108908 -0.46592727 1.5905573 0.31944913 2.0166905 -0.47587132 0.20547928 0.72351384 0.46965837 -0.17302318 -1.0066192 1.3218302 -0.22816348 -0.10234035 -1.9956989 -1.1116372 -0.5694647 2.1606302 1.4649246 0.07909174 -0.045275047 0.29203093 0.16697404 -0.4609682 0.17483774 0.16109994 0.5983736 -1.2562429 0.5525424 -0.8007219 -0.50644296 -0.3253762 2.0429425 0.55904394 0.6049547 -1.3649184 -0.5547814 -0.5766972 1.2920933 0.68362653 0.05438313 0.87270737 0.9169332 2.8623948 -0.6378449 -0.45844188 0.80438536 -0.14928542 -0.09511383 -0.6960573 -0.39979997 -0.2085753 0.033029348 0.71486795 1.6073833 0.80879575 1.3147405 -0.97257805 -0.051397193 -0.42406487 0.20665091 0.96583295 0.9029722 0.9087389 1.3037772 -1.5415483 0.12738645 -1.3281044 -0.8377138 1.245312 -1.3459111 -0.07642801 0.5526674 0.4279156 1.8623523 1.6075034 1.0680578 -2.5491388 0.35054424 -0.23684235 -1.8139644 1.801664 1.5864366 -0.2849617 1.2988229 2.0468483 -1.0031128 -0.72705495 1.6884226 1.7477578 0.18836173 0.2878449 0.44114566 3.5488737 0.9990096 -1.5733826 0.458446 0.5824899 1.3024395 2.23957 -2.2590835 -2.1661952 3.371189 -2.782834 1.2329694 1.7662766 0.43727237 -0.65007144 0.63344115 -1.2897328 1.4640769 2.8355927 1.9139893 2.9067483 -0.36192024 -1.9902656 -0.32827854 -1.88394 -1.4250749 1.2171373 -0.3080834 2.5040114 1.1437683 -0.60521185 1.1040105 0.9972721 1.2449418 0.6132624 -0.63168657 -0.31626493 -0.6701122 2.697159 1.5726018 -2.5518074 -2.659878 -0.03581621 -0.42273143 -1.1449707 -0.519383 1.7838719 0.8915869 0.88262004 -0.31671315 0.7217579 0.64212525 1.8236327 2.161713 -0.43374482 0.43113723 -0.83061504 1.3917315 -0.10963375 1.3620244 0.82597184 0.060568474 -1.1959366 -1.1532965 1.3769643 1.6691823 0.6354664 -0.7391488 -0.53086513 0.21211302 -0.30025116 0.45737153 -0.45050624 0.3365347 0.1836595 -1.5398629 -0.23537803 0.17289008 -1.3649846 -0.41844815 0.8022571 -0.7220191 -0.40496475 0.42010862 -0.43039814 1.8158072 -2.8801136 -0.9087028 -1.5525227 0.33015826 -0.516135 0.24252856 -0.28477126 0.3934254 -1.2027875 0.04193031 -0.24882795 0.7701508 2.1806397 0.32616234 -0.39897376 0.22891228 -0.21277249 -0.3463295 0.47450367 0.39281344 1.7252594 0.1055366 0.4554163 -0.21141167 -0.32077694 0.94135207 1.7697687 -0.044614993 -0.15203148 0.66652787 0.7529163 -1.0846837 0.92672205 -2.9160511 -0.8914448 -0.54363096 0.25229636 -1.4906949 -0.2616594 -0.50081414 1.9348527 -0.33709207 1.8637748 -0.23779212 1.5957799 -0.27718037 -1.1696072 0.5849485 0.7468655 -0.18503289 1.8425907 2.1590383 -0.26009932 -1.5157992 0.34691337 -0.0028464198 -0.56516784 -1.438114 -0.31084847 -1.1759439 2.5684144 -1.4329877 0.27141795 0.2705726 1.197159 0.6937121 1.4483603 -0.10177627 1.7454176 -0.39132527 0.7337791 -2.5583158 0.37073043 0.35786992 0.5860895 1.581383	3-aminopropan-1-ol is a member of the class of propanolamines that is propane with a hydroxy substituent at C-1 and an amino substituent at C-2, making it both a primary amine and a primary alcohol. It is a primary alcohol, a primary amine and a propanolamine.
123996	-3.931079 17.057539 -2.2940443 -9.83671 -3.792655 -19.81315 -4.132395 11.350474 -0.7505376 -0.41571578 10.173725 -18.269262 -0.6378293 12.47155 -0.46302885 -5.6224256 2.1616063 0.9426242 -25.855164 12.251439 -17.461927 -14.176887 -6.4917727 -15.23807 -7.967747 3.030283 4.487669 11.722086 -8.697772 -15.986447 -1.9787135 -7.892584 5.0509934 15.7724495 9.54317 14.665594 0.041693706 9.750845 -3.9923506 9.854456 -4.8790493 1.5347295 -4.17275 -9.652321 -15.232327 2.1125574 7.0263963 4.227021 -2.887446 10.042155 16.215786 2.7251036 3.9728026 11.757843 7.9686327 -4.5117636 4.0321956 -2.6864343 -6.140102 -5.51223 -3.6055226 -7.6261353 10.32719 11.700348 -9.388744 6.1688094 8.034201 5.7146463 1.6413184 3.1163108 5.8728423 10.607831 -11.99995 1.1275606 -8.715236 -2.7991471 -12.224687 8.896206 8.5191555 14.798826 -9.362357 -13.967957 1.3091474 8.098932 2.9200664 -7.6947703 5.1110897 10.60557 17.07229 -5.3978686 -4.692968 -6.521546 1.8072942 6.213391 -0.7728229 8.862035 4.4334145 -2.6553853 -7.876033 3.9090505 3.200657 0.8185372 -14.899973 -9.960314 2.912659 -6.73668 -4.5511827 1.6882323 -1.3715408 10.7546215 -10.959146 -11.972709 -11.855665 -0.9177108 9.790066 -4.9404874 1.1141757 5.4311457 7.0363355 14.442275 8.666082 1.0913763 -20.612267 -4.168897 10.191257 -12.665954 20.994537 20.761953 -3.9589298 7.6630883 16.723154 3.4896977 -18.474691 10.022089 22.853958 -0.5811551 -0.72076434 -2.5824165 25.241514 8.022362 -3.5668457 -6.106821 1.2234731 15.270518 24.476307 -18.82617 -4.288318 13.109351 -12.04887 1.0090209 11.357247 -1.5366905 -27.545929 4.0713964 -1.1345993 1.0918549 18.846987 9.914481 13.324769 -11.53381 -14.483659 2.189291 -14.697726 -11.510425 8.750598 -13.619684 26.04545 6.6491456 -9.563866 0.85065234 -0.2749994 8.950369 10.774589 -5.1341267 -0.6985344 -5.626291 24.538761 14.077661 -10.898219 -11.140084 7.35844 -6.0507255 -13.584815 5.851655 13.187116 0.78848374 -5.3903 5.940004 6.320404 4.5925794 17.549732 12.568005 4.3094044 -9.349151 -6.262478 3.0298243 7.303214 2.654584 -3.7149122 -5.8323 -7.225376 -7.733637 7.0040517 10.114723 2.879421 2.1306431 4.173814 -1.0385029 12.068729 7.5080876 7.0601163 5.651514 1.8912848 3.5001497 8.404105 5.3853884 -10.334381 4.9506574 8.924512 -3.0543215 -2.3547246 -6.1353836 -11.522243 3.2897217 -20.437578 -2.3400612 0.034247153 1.1611578 -7.6368227 1.0617639 1.3049252 10.92593 -7.8895516 -4.0439367 1.1915395 -3.6243863 8.896072 0.9990102 -3.1952512 -1.7342436 4.4881268 -7.275789 -5.607744 -4.0903926 10.7546015 -6.400297 2.0464127 -2.0806222 -6.978215 5.4007816 16.868052 7.272665 3.2454073 8.040374 -7.3600593 -0.88696676 11.611489 -10.019652 0.09708673 -3.6372826 4.348155 -12.128322 -7.7167377 4.074448 -3.9151738 2.456244 5.369337 0.06660637 9.232435 -7.2315545 3.5293863 0.38138595 0.95065165 8.250714 21.348154 6.614512 0.026120946 -3.1926887 -1.7147317 -2.642554 -10.50545 -4.6134224 -3.1318462 7.3388944 16.724928 -4.302052 -1.3952557 0.86414397 13.074168 0.10562809 12.40851 -4.6189003 18.851517 -14.764903 -0.6154868 -12.714544 -3.037689 0.5490941 10.087181 8.111294	Coenzyme gamma-F420-2 is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-glutamic acid. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of a coenzyme gamma-F420-2(5-) and a coenzyme gamma-F420-2(4-).
846	-0.71032274 4.1670365 -2.3468473 -2.7235537 1.026927 -6.541195 -3.246812 3.400535 -2.679889 1.4365075 2.243397 -6.010487 0.047422104 0.60273445 0.18830127 -1.9762535 0.5843433 0.13704927 -7.9326677 3.2224379 -3.6557488 -3.716982 -0.59227026 -4.855641 0.43355033 0.23698488 -0.35889474 3.09762 -1.857094 -4.9605017 -0.7357344 -2.2568965 2.0865355 3.1925535 0.89065254 3.7893353 0.034313157 3.1411564 0.9021339 3.4144497 -3.1961203 1.9268453 0.3898391 -1.6344886 -5.0305514 0.101382636 2.147747 -0.29154536 -2.1487255 2.7385654 4.1363263 1.2596647 0.7446204 1.9412113 -0.77779603 -0.95144314 -0.8073421 -2.9466498 -2.0591629 -1.8283103 -0.30043325 -1.9946171 2.244598 2.418991 -3.5867949 2.887164 1.3896048 2.6740444 -1.597642 3.257547 1.259268 2.830616 -3.5554228 0.16158903 -2.0399084 -0.63490355 -2.8169305 2.4868584 2.9223397 5.975654 -1.3967557 -3.2278266 -0.16357777 2.6057673 0.46061245 -2.82359 -0.07778108 0.5693717 3.7343633 -0.16530812 -1.2857684 -2.5913186 -0.6117078 2.6777468 -0.59630424 1.359259 0.7434697 -1.6318865 -4.769106 -0.57218075 -0.023564983 -0.47326806 -2.9542367 -2.2438645 0.8825956 -1.111069 0.18742391 -1.704196 0.5130473 0.11095342 -1.582239 -2.9377425 -4.329896 -0.44726244 3.5727272 -1.388671 3.7680774 2.3358476 1.4445497 4.15578 0.60670185 -1.3588953 -4.796918 -1.098514 2.872117 -2.769639 4.9292574 4.9437814 -0.41850203 -0.26692635 5.5312386 0.92457795 -4.197018 3.0323002 4.302095 0.57873917 -2.6470752 -1.8985006 4.164877 1.8127171 -0.36478534 -0.7246106 -0.43846026 2.7033389 7.7936344 -5.0058045 -1.7216808 3.052466 -3.5523999 1.304834 5.398287 -2.7219048 -6.7233853 0.7349547 -1.0837604 1.623504 4.8050466 1.2719522 1.764524 -3.9155111 -2.4692981 -0.8914761 -1.83955 -2.6374488 2.5014684 -4.1514645 8.359939 3.19599 -2.2357962 -1.8927672 -1.1501422 0.08905412 4.9614873 0.20338099 1.9262465 -1.158746 6.111826 1.5211387 -4.1231623 -3.7867382 5.4528074 -2.3553703 -4.6423416 -1.93122 4.3443427 2.2077694 -4.6851015 0.5888774 1.5184541 1.556513 5.936543 1.1998271 0.87066424 -2.6158643 -4.2653594 -0.08856471 1.7438024 0.97580373 0.023127858 -2.0472744 -3.4127953 -5.1841273 0.7539861 1.7277794 0.76017046 0.011494905 2.7890959 -1.337321 5.334318 2.7160718 -0.11764698 4.154982 0.9176195 1.8690186 3.2238798 0.8755913 -3.0891995 1.1496228 1.6544697 -2.180844 0.13659677 -2.0466833 -4.582532 0.7026877 -7.589324 0.8270429 0.2856876 -0.6229635 -1.6143892 0.061470784 1.9092937 6.986601 -2.0809817 -1.5690935 -0.20662558 1.4716693 1.1976573 -0.8317785 0.6875601 -1.3327386 0.3123865 -1.6641241 -1.3879205 1.2495387 -0.5436921 -3.6850154 0.91553277 -0.5437878 -2.9341192 1.5219039 3.4871783 3.6615992 0.27743083 0.28379613 -3.0378711 1.3593 3.4752638 -4.4811697 1.549974 -2.7671046 -0.2638802 -3.9132645 -1.6911339 0.81034094 -0.6692853 -0.5146832 1.3162086 1.814158 1.8024148 1.216406 0.12700674 0.19752322 2.593107 4.7974453 5.6961675 -2.3158767 0.9349466 0.66459906 -1.1589403 -1.310472 -4.218621 -3.680125 -0.75348556 2.895408 2.9437501 -2.29145 3.6095245 0.08487237 1.8959973 -2.4867327 4.798093 -0.903514 3.1119883 -2.5459664 0.12869993 -4.447218 1.5941185 0.68174523 0.7454747 3.1481616	Kynurenine is a ketone that is alanine in which one of the methyl hydrogens is substituted by a 2-aminobenzoyl group. It has a role as a human metabolite. It is a substituted aniline, an aromatic ketone and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a kynureninate.
1182	-0.39756918 1.4351665 -1.2953852 -1.8896593 -2.5443287 -3.1975973 0.054257423 -0.023546651 -1.3201299 -0.40911922 1.2239877 -4.1312885 0.20317891 0.353464 -1.1722219 -0.6689222 -0.8770331 -1.2237341 -4.0595193 1.964691 -3.12892 -2.4662783 -0.69349295 -2.1224267 -1.9248211 0.2743624 -0.04649376 1.7647198 -0.6524419 -2.1194024 0.69351757 -1.1201414 0.05582793 2.972812 2.6958086 1.7106104 -1.3117343 0.9573172 -0.4085492 2.6176283 -0.8367905 0.34653687 -1.1708102 -1.5047699 -2.711193 0.068095185 0.3358527 0.8627983 -0.61895204 1.9975305 2.2033458 0.93714863 -0.7692225 1.1520816 1.0654564 0.8973909 1.3139913 0.36282673 -0.15146047 -2.0080109 -0.9399047 -2.9184072 2.5249715 3.8657906 -2.4150915 1.5645963 2.5844467 2.2320662 -0.6061602 0.08780413 0.17927936 3.2183714 -3.379895 -1.6197844 -1.234941 -0.9551967 -1.9425174 1.1981472 0.27754205 3.4508197 -1.8084816 -0.17093733 -0.92978394 2.8507314 1.3491542 -2.5268393 -0.43519124 0.9740491 2.949253 -0.19616225 -1.2190571 -1.3162688 -0.86335486 1.4796015 -1.0132488 2.7198405 0.08747594 0.89359665 -2.0651233 0.3242056 1.5470027 -0.43325052 -0.68387324 -0.748603 -0.10771566 -1.4447063 -1.8027514 0.59520006 -1.5005883 0.45045316 -0.43526682 -2.7285905 -2.3601 0.057012893 0.35671702 -0.5899552 1.5233424 2.1491647 1.0672833 2.073414 0.04827267 0.2915216 -1.8819313 0.27101952 0.067851454 -1.6364955 3.393386 3.2111318 -0.6987466 -0.90271705 3.2451892 0.120493665 -2.5423033 0.8124687 1.9919674 -0.26800054 -1.1647807 0.8323929 4.5260687 -0.5712718 -1.2828209 -0.2937843 -0.8599001 1.1850863 3.0706346 -3.982291 -1.5910155 1.2830157 -0.845115 -0.0019792123 -0.31205416 -1.277489 -3.3465273 1.6886787 0.8539879 0.05660116 1.7456234 1.3869205 1.1723397 -1.2358826 -1.0418341 0.041965365 -0.17131461 -2.4004762 -0.7363827 -1.6963133 3.5091407 1.7387307 -0.6574409 -0.5004771 -1.3008288 2.6135972 0.73577315 0.96337897 -1.0526342 -1.4024559 3.7061105 2.528226 -3.030095 -4.05443 1.5209019 -1.0973406 -2.1726317 0.60501647 2.4353406 1.4412117 -1.2893761 0.6180793 1.6384966 2.009105 2.3836827 2.2992804 1.4380324 -2.5773942 0.36211383 -0.69672155 1.4566761 1.1860316 0.6126328 -0.8711494 -1.4532108 0.88228524 0.7967958 1.3105824 -0.4179813 -0.28012836 1.7399186 0.02891884 1.7155603 0.5024488 1.2722508 -0.7983383 -0.9850501 0.9909715 0.82257557 1.404156 -1.3647332 0.55955714 1.8552305 0.3937912 -1.0771523 -0.23604248 -1.733469 0.88687456 -3.8287168 0.26881602 -2.0223982 1.0201936 -2.2218022 2.2081826 0.82639265 3.0275302 -2.1608984 -1.2693515 1.6322477 0.22911522 0.9054332 -0.24570319 -0.4230724 -0.8275494 -1.0351554 1.2692025 0.8812537 0.41332367 0.17107008 -1.0848745 -1.2975632 -0.63394374 -1.6663122 -0.6649665 1.9224128 0.6344279 -0.873351 1.4140544 -0.7610395 0.46335524 1.082746 -0.6512387 0.7288531 1.38223 -0.38821954 -1.0581166 -0.6054338 0.84446543 0.82322365 0.9817775 2.035563 0.34354156 1.2908187 -1.4601464 -0.46407813 -1.0141379 0.03786847 0.92353225 2.4874196 -0.4058368 0.4411326 0.12331961 -0.7230833 -1.2477944 -1.9653999 -0.30844417 0.02036263 1.5001903 2.3281567 -0.6854416 -0.32529056 0.76337534 1.0212728 -0.38282824 3.5883815 -1.0875782 2.0135388 -3.3346953 -1.9431326 -3.3253393 -1.2926675 -0.036015358 0.828657 0.7879754	Valine is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group. It has a role as a plant metabolite and a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isopropyl group. It is a conjugate base of a valinium. It is a conjugate acid of a valinate.
71311469	-1.8584616 6.133238 2.1509817 -3.5909748 -3.0600095 -7.158922 -3.2426116 1.2162309 -0.91528475 0.9630039 3.5402343 -5.6163692 -3.1471815 2.4998116 -0.21554619 0.660269 -0.75146645 -1.9312615 -9.308567 3.4906712 -5.2740126 -4.7875376 -1.9197352 -4.1678834 -1.8843522 2.6663086 1.5541561 2.4525661 -1.1550417 -5.768627 1.8022113 -3.9423735 -2.0764163 3.3061278 4.858164 3.396349 -2.2459593 4.1858873 -3.1232746 1.5545924 -3.2753844 -1.3611789 -1.464252 -1.8413349 -2.5059042 1.3065779 -0.26365364 4.1297464 -1.6771791 6.3578744 3.5404425 1.105486 2.2687776 1.2694622 2.6238983 0.27721524 2.9399676 3.5811627 -1.8687906 -2.5129473 0.087862074 -5.1311774 4.886523 4.4933605 -1.2816298 -0.68681073 3.507817 0.2719337 -2.6801252 0.6105507 0.7622087 4.3137517 -2.4479754 0.5903444 -3.1610827 -0.18229316 -2.6860237 2.2893412 0.841028 1.9147258 -3.147434 -2.8812969 0.40838557 1.752131 2.668978 -3.7692256 4.1342683 3.2508187 6.465668 0.33018047 -0.41820574 -3.8861961 -0.45531407 0.60887766 2.7660828 4.1878214 -0.28274977 2.29367 -2.4056659 0.60663706 3.554616 0.4220582 -3.7109354 -3.9424493 1.048616 -3.201676 -3.4597619 6.1160836 0.08037727 -0.15229446 -1.7032113 -3.4119363 -2.781326 -1.7538536 3.519373 -2.408025 -3.7162075 2.5391529 2.3923159 3.4712224 2.0655959 3.2718675 -5.9486227 0.40930796 0.88848066 -1.778267 3.4780226 6.273448 -3.0805418 1.2307291 2.0390053 3.1943517 -3.5727844 2.5397546 5.8466864 -1.5502197 -1.57054 -0.59114677 8.386399 0.18301421 -3.6967468 -0.7255467 0.83463573 3.1526687 6.6003647 -5.9686017 -0.76123154 3.2256107 -1.8865374 1.443711 1.2827795 0.25215355 -6.91898 2.0808525 1.4496334 1.412086 4.0900555 4.1822 5.7568917 -1.8752323 -3.4350326 -0.45965296 -1.6243818 -2.7507622 1.887727 1.1792855 7.2172294 -1.3552887 -0.45484564 3.9186954 0.5327381 5.205202 2.091129 -2.7482567 -3.304168 1.5007939 7.2027946 6.793516 -3.0786383 -5.5810957 -2.9684749 -1.6109238 -5.146563 2.6113315 2.2107847 -0.53652066 1.5909238 -0.12580517 3.5355396 2.496159 2.464013 3.923442 0.1296157 -0.78401977 1.689657 2.413653 1.7945046 1.7859727 -0.24983472 -1.2726213 0.66994697 2.1406941 2.9571128 1.8339269 3.9199774 -0.7487157 -2.4125514 -0.426718 1.3019981 0.40793115 4.460728 -0.8762011 -0.60733896 1.4507608 -1.9343855 2.954381 -2.1368828 1.0973412 4.07479 -2.9524994 -1.1421235 0.412273 1.1080031 3.7429614 -4.332029 -0.96972525 -2.427042 2.8647966 -3.0703292 3.4277413 0.7384206 1.6152263 -0.98065394 0.63045156 2.7897782 -4.104273 1.8267667 1.0039648 -4.6918306 -2.5686774 -0.48226798 -1.1256361 1.5993031 -1.7922037 6.7950826 2.0204477 -2.9294486 -1.4050072 -1.0836235 2.4758034 3.8510768 2.2000852 0.21838298 3.8108668 1.22572 -2.6052313 1.6379875 -2.5057807 -1.9030511 2.6290956 1.505579 -2.5825984 0.44764727 -0.42595965 0.5429124 1.1768966 2.5825062 0.23129845 4.237443 -3.419449 2.399959 -0.6106174 -4.744329 -1.2024152 6.5108833 6.5757165 -1.4468699 -3.6292605 1.2389688 1.0380676 -0.58695364 1.1612589 1.0101612 1.2671839 7.3178797 -1.3051744 -2.4997396 1.2341341 5.3409123 2.346831 2.1753519 -1.2569926 6.6640854 -6.2516565 -0.93201053 -6.166063 -3.241462 0.33597016 2.9662282 2.5884974	D-(1-(13)C)glucitol is a glucitol that is D-glucitol in which the carbon at position 1 is the (13)C isotope. It is a glucitol and a (13)C-modified compound.
135398631	0.44436294 10.659679 -0.6144288 0.41685268 2.9801214 -13.748931 -2.333457 6.7379284 8.091392 3.4977877 4.4610667 -9.800273 -3.6309278 11.601525 2.5706742 -2.3268888 3.1471896 -1.8039558 -19.554451 7.5433407 -7.2902193 -8.504316 -11.156225 -3.8509746 -8.000567 0.77649075 -1.9041883 5.5281487 0.43782398 -6.2984715 1.4147304 1.5099286 4.0520883 5.5582314 11.748808 1.6920729 0.4289059 6.096613 2.3107204 -4.10024 -4.628915 2.4895134 -2.8915815 -2.8858616 -6.7102327 0.37659252 2.7572787 1.8842304 0.99698675 5.3142104 7.9441233 -2.6443605 4.2902303 5.157447 7.1506834 -3.0223022 -1.3008002 -2.1512454 -5.581973 -4.4863443 0.95121944 -2.9861217 4.3636613 4.74882 -5.0939655 0.50703853 0.93436086 4.089394 0.78210795 0.429415 0.9151821 2.0772197 -8.659463 1.2736704 -0.74165577 0.37622106 -8.239314 8.533162 2.852667 3.948325 -2.5232987 -6.485733 0.8911796 4.3637457 -1.5633363 -0.04307303 8.085313 3.0787346 5.4667172 -6.424746 -2.9277325 -2.5602145 2.2953086 -0.4448199 -3.1021414 -0.27867347 5.6655574 -0.66799504 0.35974658 -0.9048271 2.4550672 1.0824592 -10.012213 0.072989024 5.2578306 -1.495988 4.5706267 0.79671025 2.0673866 6.847158 -6.340012 -1.0218959 -1.5467391 -2.878241 11.137174 -3.7903693 0.17859983 0.5130041 9.007744 6.759277 8.60195 -0.8428264 -15.785279 -1.5584265 6.581112 -8.159269 14.838641 5.220264 -3.1136343 8.497723 3.665841 2.3636453 -10.179857 9.308718 17.77483 2.0245216 6.3638926 -0.94187164 11.33068 10.913806 0.82532334 -3.149301 3.0787516 6.9367194 13.8335285 -3.7334375 -4.582867 13.250233 -11.200303 1.4019767 9.512986 1.4240761 -16.058609 -0.0112161115 -2.8316207 3.089141 13.03788 7.268166 9.174026 -6.649479 -5.0600524 -0.6750879 -12.593343 -3.3076715 3.3002954 -7.9207544 19.068123 4.811587 -4.4571385 -2.3979201 3.0124326 0.9339959 9.145618 -5.8877773 1.8761821 -1.4981884 7.4337654 1.7843173 4.3308215 3.883535 -3.1482518 -0.7684945 -1.8731216 -3.3722641 7.9604287 -3.8616388 0.48550197 -3.119201 0.9024267 -5.150669 9.961848 2.058169 0.7630049 -1.0043975 -3.744918 4.865826 -0.39882872 -4.038349 -2.749288 -1.4145175 -0.014494568 -5.4728503 6.0390453 7.341891 3.8785076 3.5036597 1.1180645 -4.791507 5.5085196 6.0062685 3.5512652 4.0114965 -1.3554709 5.699499 0.7579217 6.9842267 1.7395418 5.4737744 1.9162548 -3.382693 -2.5445395 -12.71236 -3.5253503 2.436127 -5.64378 -7.916363 -2.9509292 -4.605158 3.425983 -4.160533 -1.3941286 4.6765733 -0.4050307 1.3312324 -3.1246967 0.15781224 8.084923 -0.6978072 -0.8997722 -2.7846715 0.9504497 -6.215341 -4.582052 -0.86423516 4.9552855 -0.8246252 1.4532943 -4.165068 0.049640194 -1.7931198 5.5811706 3.7681475 1.6603836 2.254403 1.0141202 6.7870464 -0.9212388 -12.183927 -3.6118424 -1.314872 -4.0516562 -3.4214437 -2.1417274 3.5126734 -0.29874116 -2.0966418 3.367196 1.2499362 1.258832 -0.24332741 1.3978605 4.4120827 3.7533088 -2.5295298 10.94259 4.521927 2.9325445 -6.1647205 0.5613132 1.2286876 2.2602453 -5.7836785 -1.884229 0.23100199 4.0182676 -7.8228087 -1.5959611 -4.098796 4.105642 -3.0483336 1.7696943 -3.4775906 9.188679 -3.538509 1.0156939 -6.0594797 -2.6668549 1.0184641 0.90176505 3.1214812	Guanosine 5'-monophosphate is a purine ribonucleoside 5'-monophosphate having guanine as the nucleobase. It has a role as a metabolite, a biomarker, an Escherichia coli metabolite and a mouse metabolite. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is a conjugate acid of a guanosine 5'-monophosphate(2-).
44182304	-0.8158273 3.3808281 -2.9605007 -2.5394845 -0.10173531 -4.5787606 -3.7649078 3.1393998 -1.3398123 1.0988775 3.8079395 -4.8756785 0.93849534 6.5721793 3.329691 -1.2999492 3.6461449 0.10364715 -7.179823 3.43929 -2.3873706 -3.1770895 0.6388518 -4.588425 2.0976975 -1.2305655 0.04848808 4.775385 -2.0847554 -2.9957757 -0.9147612 -0.9216411 3.0068612 3.1245193 -0.032761365 4.45619 1.4795636 2.2922926 0.34036508 0.84315497 -1.4510547 2.9523358 1.7214046 -4.402275 -0.7194861 -0.316532 5.3863683 -1.7922211 0.12791803 3.3747377 3.9423542 -0.08131249 1.4934238 3.378261 -1.8099177 -0.7306307 -3.4255395 -4.2106586 -2.2867808 -0.48930585 -0.8651464 -0.30102497 -0.9026615 0.47605795 -3.0773072 1.8128946 -0.53683984 1.8090732 -1.5813862 2.4416986 1.7171196 0.9353293 -1.3682781 -0.74054426 -1.6224042 -2.3439527 -3.7731588 4.008975 5.449382 5.6489773 1.3471329 -3.3356137 0.5608576 0.33713785 -0.82763445 -1.0536149 -0.2705344 -1.2059855 4.1445284 -1.5632133 -1.2906762 -3.6129878 -0.16645381 1.646217 1.0836294 1.7340914 0.5495961 0.13525316 -5.3693213 0.0550114 -1.617681 -4.482484 -4.8108907 -1.4780289 2.6719956 -0.09724642 -0.26543945 -3.4807954 1.3439553 -0.7261224 -1.9087021 -2.0421772 -3.030267 -1.8154083 4.8730474 -3.3072445 3.6278305 1.1810802 0.48612386 4.927195 1.2985451 -0.0964216 -4.0606613 -1.520875 5.1828613 -4.049474 3.1921127 3.478797 -0.9637655 1.2411749 3.753926 1.9014843 -6.462419 0.5602056 5.269558 2.9671478 -1.8503556 -3.3434536 2.9551842 5.105592 -2.0340912 -1.1663251 -2.1573696 2.8957093 7.237137 -5.4109426 -1.4207468 1.3280802 -4.3223352 1.3817508 5.531891 -3.1957262 -9.333501 1.7402507 -1.084683 0.37228376 3.8870387 0.8858097 -0.15608601 -5.534964 -1.5484247 -0.6533712 -2.4308414 -2.269408 4.050444 -2.7541711 7.07307 3.3987103 -2.9835532 -2.6134276 -0.4951621 0.17962992 5.1463766 -0.84174436 1.2938406 -1.4648114 3.9945288 1.3860736 -3.1002042 0.505533 5.8329625 -1.7718009 -4.7284846 -0.7872172 2.0210154 -0.5903229 -5.302785 1.6584395 -1.6842289 0.7477564 5.3228016 -0.9086554 -0.07578382 -1.2778713 -4.6856465 -1.4232682 2.4856741 -1.3241749 -1.2300671 -1.453943 -0.20937917 -6.195439 0.67647016 2.278231 -0.74909955 0.8911573 1.2513845 -2.0641782 5.489646 2.4802415 -1.0961286 5.0980797 0.4774542 1.0810053 3.93207 0.45336062 -2.6001134 2.1395752 0.52221155 -2.753451 0.8397803 -4.0439534 -5.187228 -1.4101661 -5.423977 -0.26047695 4.336779 -0.18438312 0.73262554 -2.8920228 2.9665928 7.1719513 0.5825376 -1.8951558 -2.5745528 -0.43000317 -1.7028365 0.39688036 0.021050215 -1.2487947 0.91418916 -3.4738631 -2.651951 0.30093092 -0.24728183 -2.8917286 2.388191 0.67678416 -3.330859 1.5986991 1.8453304 4.0984473 2.18541 -0.62903774 -2.8299332 -0.33822322 2.6062257 -3.2641478 1.530958 -5.012605 -0.526647 -2.6265976 -4.269909 2.648844 -5.257996 -0.12108997 -0.48151237 0.44300222 -0.034816224 2.60224 2.3544724 -0.74206525 1.0445578 6.619776 5.756505 -3.3608618 2.2530186 3.9917178 0.31845403 -0.83441174 -5.3527923 -4.5288353 -2.2533941 4.3518744 2.179238 -3.3563933 3.17532 0.41971356 3.4507852 0.06844583 1.6042072 0.2263853 4.4778485 -2.5087507 0.41808408 -3.5448015 1.6376586 -0.2552038 1.2810843 3.0558639	2-hydroxy-5-methyl-1-naphthoic acid is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2 and 5 by hydroxy and methyl groups respectively. It has a role as a bacterial metabolite. It is a naphthoic acid and a member of naphthols. It is a conjugate acid of a 2-hydroxy-5-methyl-1-naphthoate.
10741001	0.022506267 4.575099 -3.3944905 -6.028269 -2.9273984 -8.988453 -4.4123473 3.276316 -2.183261 6.0030212 7.5083513 -9.214045 3.1014645 13.370186 6.155255 -0.6367584 9.487737 -0.43533075 -12.610389 4.5391355 -5.3518705 -10.067433 -4.503742 -9.82363 -1.2397488 0.044066727 3.2156205 15.215009 -2.811936 -1.6775362 -0.80827874 -2.481712 3.8109994 5.011093 3.7713475 2.7450135 0.70854634 4.201745 -0.66348875 -1.5910943 -0.7870375 -0.21641839 2.356662 -7.27072 0.4529981 -4.585296 6.6542063 -4.5230775 1.4326283 9.23391 7.6159587 -0.72772634 5.3872194 6.1504264 1.607128 4.30169 -7.025404 -1.862898 -1.8228371 -1.4501742 -2.951707 -4.6615505 -2.5464964 7.192191 -1.2744682 -0.016561568 3.2860026 2.2531583 1.4289969 4.8950825 5.222099 2.7147102 -4.0954776 0.6998511 -1.7374123 -6.102629 -10.952059 11.13203 9.748823 7.399067 -3.1818178 -4.0015616 -0.4752438 1.4513097 3.0678065 -3.6755404 1.3204933 -3.9256809 12.720876 -3.1732178 -0.8540793 -2.763174 0.04323653 2.0191572 -0.57914823 2.2015617 2.4472442 0.7535745 -5.483075 -0.23272341 4.8780813 -9.321992 -12.439897 -4.622991 3.7703402 2.5406861 -4.457354 -3.188773 3.5438602 0.0025108159 -4.9105825 -3.8619418 -5.5819097 0.19297092 5.8412204 -7.26951 1.4583836 -2.6802163 5.3343124 10.857267 5.6450467 1.8170204 -5.1080604 -2.7909024 8.599981 -10.426956 7.047982 7.458108 -5.4747543 3.7159004 5.434657 0.54541916 -13.408149 1.1023993 14.509521 5.126587 -2.3478775 -1.0962185 10.883832 7.9203672 -7.2923055 -2.631972 -1.4251039 10.023588 10.853427 -14.268681 -1.2839621 0.41672504 -11.811435 3.361527 5.04823 -3.1865 -19.897346 6.2615757 -0.45977524 0.2627786 8.266207 6.282257 1.8496181 -8.78028 -6.918788 4.233459 -0.459093 -9.503711 4.1279187 -3.0670135 11.954859 7.317502 -4.10228 -4.4872894 -3.5529273 4.7745643 5.3658133 -1.2200129 -1.1254585 -3.8698003 8.358449 4.3254175 -4.904121 1.557848 7.5553846 -2.375931 -11.186258 -4.135902 7.7918596 -2.6490176 -9.983936 2.891684 2.34971 4.5030937 5.9372478 5.378995 1.5064929 -1.4953471 -8.272971 0.06785631 7.1605406 -2.2064376 0.42140007 0.09683244 0.41199175 -10.617886 5.362923 5.5016217 -2.224724 -3.082413 -0.29295582 -3.1444652 7.3664303 2.4293091 -0.946048 7.7670135 -0.44609606 -5.114525 3.5933425 0.9897452 -1.8109446 1.1067376 3.6216955 -3.0165977 2.3605506 -3.1249528 -6.4585376 2.6168232 -12.115546 -0.6282971 3.5352376 -0.090913154 -1.4799637 -1.4489188 5.1752167 7.1755605 3.8220289 -5.971452 -0.72918206 1.0808439 -0.722886 -0.40034866 -0.45261246 -6.3651614 0.82194716 -4.870925 -4.710331 -3.4638772 2.2112782 -1.7138902 0.6958401 -1.1394278 -2.1715043 1.2991511 3.0750368 9.563228 0.6687104 3.62004 -2.7412739 -1.016592 6.4957566 -9.37311 0.4902116 -3.7138352 -1.0388917 -8.373074 -5.3767586 0.40049675 -9.258167 2.986063 2.7322896 1.2070584 3.5447829 2.902755 -0.2674098 -2.7087314 1.213979 12.277757 8.199262 -3.6833978 3.503385 6.8148036 2.1062622 -2.5096726 -16.654678 -4.7864547 -7.4524264 6.361922 7.281331 -8.286885 0.19389579 -1.7710865 11.721434 2.957812 3.7307956 2.0233798 9.534816 -0.29708904 -0.54059 -9.029231 6.0194907 -3.2907236 3.634681 6.3547807	Remangiflavanone B is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a lavandulyl group at position 8. Isolated from Physena madagascariensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.
57370983	-0.26085013 1.5643153 -0.36124384 -2.0545805 1.3022988 -3.8137505 -0.6983767 1.515493 -2.358387 1.61217 1.6357912 -4.942806 0.33729517 -0.015562385 -0.51244473 -1.0122207 -0.6255343 -0.87901795 -5.1861634 2.2684953 -3.4606345 -2.875006 -2.0370965 -5.36087 -1.2578554 3.5458522 0.19938049 3.1753426 -2.502083 -3.869173 -0.6026058 -1.3194951 0.7520626 4.340264 2.9775817 2.1813726 -3.6479886 4.320454 0.5282797 4.0619125 -0.72764343 -1.6032698 -0.030905873 1.0384095 -4.444425 -0.053651094 -0.20344627 0.92445904 -1.0577749 2.5291631 2.1940124 0.2575404 0.9846314 2.3744264 2.8663995 -1.3721708 1.0880587 0.37067637 0.020447329 -1.9550927 -1.889708 -4.404759 2.7017877 6.183951 -1.6432827 1.2072544 0.25429076 1.3467256 -1.3874207 0.58188874 0.7789217 1.358611 -2.9866147 0.57548696 -1.5472021 -0.45691988 -1.471913 0.26199526 -0.32111004 1.2770939 -3.8359616 -0.27313203 -0.47860557 3.3556385 1.4959849 -1.9483471 -0.6123109 1.5935005 2.563305 -0.39103776 -0.62962717 2.0834575 0.87469697 1.8320849 -0.40970016 -0.08507982 -0.36209738 -1.2007378 0.2403677 1.9486883 1.5245081 2.6187718 -0.5819669 -0.35166135 -1.9324087 -0.019531406 0.09368758 1.4237697 -0.2460498 2.952724 -1.4545137 -0.34977126 -3.746014 -0.3143024 -0.8615517 -1.8229609 1.177055 1.7009138 2.8330095 3.4434109 1.3247207 2.1054597 -2.69625 -0.60034204 0.90070206 -3.050661 4.3916636 3.3235831 -1.0557318 0.40986803 4.4373364 -0.28646326 -1.8890138 3.109123 2.0646982 -0.56362253 -0.49249154 1.2271276 5.968808 0.14307688 -1.3607779 0.35569137 0.8222836 3.3131752 5.6783295 -4.216539 -2.2671838 3.9557376 -3.0789702 1.2488438 0.5113225 -0.26085126 -2.8251557 1.5186434 -1.0426408 0.70579624 1.9858607 3.2841098 4.044553 -1.2334415 -4.4752274 0.904907 -1.3652086 -3.3228006 1.2440883 -1.7661556 3.966123 3.8994882 -1.9149482 1.2009691 -0.4012821 2.3476276 0.10421826 0.5336678 -0.15460882 -1.2930517 6.9230814 2.8912282 -4.5838823 -5.825174 2.3414853 -1.2676154 -2.44609 0.0045910776 3.8419838 2.7594287 -2.2966344 -1.7556901 2.7784188 2.836407 3.23565 3.6539402 0.3794263 -2.7044194 -1.5218042 1.3030043 -0.33341438 1.5058513 2.3727372 -1.4603754 -3.3940256 -1.3529707 0.8923094 1.6241913 -0.66541255 -1.7568536 1.5570763 0.0618338 1.9999845 0.5680687 -0.94705033 0.5561013 0.74547946 -1.2911961 2.1957228 1.1387813 -3.4692857 0.08087668 3.1632285 -0.7244302 -1.6333095 2.1038563 -2.1410866 2.2462394 -7.600781 0.5871795 -2.4228308 0.24297294 -3.035713 2.927701 0.67349595 2.585244 -3.3404188 -2.0871885 0.491456 0.9545144 3.000134 -0.16923757 -0.2390674 -0.18709968 0.741793 0.24146713 1.5870767 -0.65600204 0.27955434 -1.3850522 1.3420252 -2.1248813 -2.3090687 1.1305908 2.9206872 0.3557837 -1.079242 1.5528928 -0.6848393 -0.025404926 3.5956068 -4.375856 -0.98266757 -0.18483445 0.8519118 -2.7071621 -2.0689192 -2.1701877 2.062532 0.7609118 3.7241056 -0.5255366 4.198777 -1.181714 -1.856326 -1.163387 2.7222266 3.0051093 2.7366562 0.9232504 -0.8317242 -1.3257937 0.4011473 -2.9592123 -2.769535 -1.7665777 -0.8004866 0.6537932 3.6528778 0.14222115 0.9973035 0.6829024 2.4676912 0.87325996 5.6211653 -0.0821155 2.2981691 -1.5617278 -0.26449263 -3.506377 0.97540754 0.5914097 2.4768314 1.1655259	L-dihomomethionine is an L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a dihomomethionine. It is a tautomer of a L-dihomomethionine zwitterion.
5280512	-1.7082666 13.692176 -4.31956 0.40796497 -4.620862 -24.334686 -2.6675754 -0.21110594 11.613081 15.670562 5.6435704 -9.050562 -13.89644 25.969566 12.095266 -1.1365584 17.165565 -8.8553705 -44.862118 18.084414 -12.6971855 -31.932518 -18.055216 -2.3120053 -15.246997 7.9408107 -1.7746568 20.047321 5.713682 -18.16915 6.80801 -5.651714 -1.8402525 17.989273 34.70593 -0.004450202 -9.31697 20.437414 -7.312158 -4.4343543 -16.764912 9.027134 6.4653797 -7.3941474 -2.8962808 -5.739609 0.7709892 2.6346827 2.1609306 30.765099 14.799779 -12.49488 20.719751 -0.96192026 21.23948 6.6099925 -8.824683 11.700858 -9.691154 0.48258483 6.7762976 -9.327648 -3.458961 21.10903 -9.666164 -4.4301476 8.326516 12.98532 2.1565127 -16.863548 -4.7256274 4.628116 -21.741205 6.1558447 5.8109145 -11.073442 -23.491627 22.732948 5.1851683 11.469895 -16.355879 -6.274042 -0.5166491 10.659345 8.725785 -7.303241 14.066672 -5.780957 17.50494 -13.041914 -1.1873367 5.255073 -0.09180531 0.29850703 -7.884256 1.3592625 6.062007 6.907674 5.611994 -11.527493 11.348859 -13.806233 -19.962715 1.5783058 19.029873 11.027386 -2.9040155 -10.055349 -4.484988 11.352121 -18.363195 5.3591533 -0.033957962 -6.643944 25.060757 -13.554364 -0.49824533 8.105693 15.885787 12.485116 15.492637 7.050304 -14.949109 -5.3945403 16.86447 -40.404873 31.245544 11.822078 -20.103924 17.33234 8.503479 3.3429055 -27.491507 23.558651 35.552658 10.449287 13.596442 -0.52993083 20.945879 26.59217 -11.57728 -2.4292357 -2.65786 5.3750772 25.808323 -7.4418554 -11.440596 22.869526 -22.632471 0.955216 10.092172 2.0959775 -25.534136 6.615647 -3.3930097 0.4235834 27.59874 10.618587 26.11084 -14.69379 -27.26007 5.9172115 -15.451721 -1.9364771 5.879395 -2.9837859 40.284443 19.773113 -22.811876 -2.6486332 13.957919 23.88431 8.473917 2.4560976 -6.08696 -4.5718164 14.289252 18.926392 -5.177922 1.9045488 -13.997155 6.243934 -19.976051 -1.5213383 4.1436405 -11.617753 -5.7116604 -2.4701138 4.6224923 -0.7349054 9.636613 11.967502 4.5664926 8.213365 6.6989126 5.4883947 7.1461205 0.96250933 4.21991 9.86444 3.9518862 -6.204474 9.255988 21.878544 10.631468 2.8469172 -1.6567765 -1.8180624 -0.6173728 10.367423 4.0741367 -1.0887357 -5.5320287 -13.252806 -4.3073664 11.1568775 3.0326355 1.4725056 0.021844536 -10.473069 -3.2819574 -9.11442 -2.385234 11.973493 -9.466108 -16.499802 -15.528606 1.4656045 5.103101 2.9951334 6.3201184 5.2046423 8.638053 -1.6362054 -4.4292283 2.257894 15.206856 -4.1064215 -19.948978 -17.495024 -9.538251 -3.7822912 -6.47824 -0.22490463 6.1808662 1.1024632 3.075034 -5.3555646 -4.933276 -11.834117 10.655457 5.6880183 -9.77546 15.831674 11.586564 11.754961 8.409856 -20.441431 -8.328967 5.694026 -14.782301 -3.912122 -7.4368873 -5.0320115 -4.5755677 -3.4640827 11.168485 -0.7774957 15.49785 2.4232037 0.3943275 -6.6089025 -1.637584 1.8151977 20.248314 10.118912 -0.43176845 -4.2415075 9.966361 1.3446394 -12.755212 -8.892033 1.2109812 11.621413 11.798794 -16.015703 -12.772374 -7.6687293 23.912605 10.72334 -0.6941226 -13.16961 32.25063 -3.4494963 -0.6666131 -26.341463 2.6496093 -7.969513 6.980826 11.084815	Demethylmacrocin is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups.. It is an aldehyde, an enone, a macrolide antibiotic, a monosaccharide derivative, a disaccharide derivative and a leucomycin. It derives from a tylactone. It is a conjugate acid of a demethylmacrocin(1+).
3246995	5.147236 12.836996 4.7821155 -11.284435 3.3217306 -12.04424 -4.6918197 10.388189 -5.89317 5.673973 11.596035 -12.82438 1.2931443 -5.0508285 -2.9842646 -6.2599697 -0.6138355 8.8983965 -18.673803 1.7601595 -10.784772 -6.9458504 -0.7005014 -19.860704 -6.382976 9.976351 0.29430693 13.972063 -10.402498 -10.534218 1.8395494 -8.287628 -3.8353665 10.257678 13.105051 9.494512 -7.1974263 23.465559 -3.1617844 9.494797 -6.2613144 -11.085224 -3.0252686 -7.9212937 -17.790768 -0.47641826 -2.8272707 6.8209133 -1.3150678 11.851622 14.364726 6.144215 9.461555 9.194921 10.403014 -11.89526 3.3949854 -1.9478943 -2.7412252 -6.824953 -2.7901688 -18.779005 5.3103433 22.269335 7.6587477 1.1797886 1.5860275 -3.7021487 8.87579 -0.41185233 -0.7746469 0.501135 -10.739998 10.838772 -4.415575 1.2352387 -5.6457777 11.567271 2.7309973 4.82291 -11.357198 -3.9479942 0.08526389 10.1486025 3.5552475 -0.9729211 9.46641 8.683632 22.189322 -10.610424 3.4569635 8.6192045 8.886584 -1.6023669 -0.07953596 -0.0939976 6.855689 -2.0449872 10.780698 10.653945 11.514248 8.254697 -9.688301 -2.7525713 -15.252395 5.7141285 2.9773724 1.397609 4.7230406 16.536743 -7.8944907 5.465509 -14.013156 -2.3128626 4.7395034 0.1771073 -5.309315 5.661546 10.79756 13.00703 19.172235 6.0359583 -15.574981 -1.9650539 7.5989337 -24.386278 15.4522915 19.811697 2.5271394 12.932724 18.5224 -8.583183 -9.48599 10.508263 16.047909 -3.411871 7.452181 6.244491 24.844522 2.1531968 -11.598439 0.19090927 -1.4176875 8.482593 22.140009 -26.412758 -6.8771462 21.304556 -15.119201 4.326513 8.077724 1.8525574 -14.297759 4.0947104 -8.696763 7.594329 13.515491 21.053467 27.00233 -3.4508753 -18.826025 2.372807 -12.588796 -12.294891 12.9341345 -0.3515903 16.063131 14.080547 -11.149687 12.612169 9.867231 16.365614 -0.70207924 0.37933227 -5.7719812 -2.1319914 26.310894 10.674442 -17.960552 -20.933083 1.2221868 1.6236033 -9.607752 3.2724056 12.454625 7.476901 -1.3618822 1.9747814 9.059934 12.983821 4.823459 23.172756 -2.8314445 -1.1235245 -1.1527686 2.0487838 4.068741 10.900585 5.1391993 2.3330567 -13.633485 -2.6605334 7.6627207 9.222186 5.0124354 -9.895509 1.0389675 0.735013 0.6740286 5.353796 -6.1405063 -2.5177898 7.033125 -13.4111805 -1.8966852 1.0608681 -11.3731365 -1.5292928 19.08803 -5.519104 -6.835996 8.727052 -8.906796 10.31537 -30.60151 1.7668847 -9.4725895 3.230961 -10.343082 10.698783 2.6184828 6.2790513 -9.876879 -9.837734 2.3318145 0.9059518 21.735847 0.18006021 -9.852258 0.15041573 0.06693357 -3.5534158 6.4083695 -6.135338 9.355931 3.9049585 2.4103403 -4.5156093 -4.859189 12.043923 10.452258 -0.5546391 -1.701674 0.90476996 3.0229123 -4.2902713 9.327464 -15.441236 -10.400181 -4.8800955 3.4665775 -10.277089 0.95309675 -8.080656 12.180253 -1.7745829 0.97934115 -9.789407 12.779964 -7.822505 -7.000173 -4.2432575 3.5448742 1.0036135 7.1628284 21.996593 -7.772544 -12.772451 11.914766 -4.425078 -5.748766 -3.2720268 -6.5568705 -3.5551388 16.076435 4.1095924 3.7564385 -4.219516 11.113973 6.3942523 15.118782 2.0226638 13.348041 -3.4701524 7.3799105 -14.622627 5.0461297 -0.45732176 8.072158 10.833225	Ditetradecanoyl phosphatidylglycerol is a phosphatidylglycerol in which the phosphatidyl acyl groups are both tetradecanoyl (myristoyl). It is a conjugate acid of a ditetradecanoyl phosphatidylglycerol(1-).
90657435	9.572702 21.235422 7.16802 -11.563041 7.679368 -26.70389 -5.3817744 19.076626 2.2988327 14.522557 19.14842 -18.706497 -1.2624424 5.026758 3.9584506 -12.617528 3.0531578 1.864533 -34.904358 11.344337 -25.100225 -20.3879 -17.772018 -23.51017 -18.005032 12.105256 4.787066 20.383938 -11.429359 -17.566973 -0.3363192 -5.1081576 1.3947854 18.234268 21.859138 11.294549 0.31627494 25.63626 -2.2583747 10.000355 -14.905887 -6.4011 -3.9419208 -8.641563 -21.779474 1.4539741 6.1254573 1.696167 -4.354782 10.976351 25.756676 1.0571735 15.9638195 13.218568 20.89148 -9.494176 4.801017 -2.9471889 -8.400165 -12.812083 3.951837 -17.792313 10.131885 19.565737 1.4613793 -0.17910996 7.1733174 0.5150204 5.9225717 0.7083374 -0.15360104 5.4516687 -21.260086 10.669765 -3.3430781 2.4736476 -17.989023 9.419785 6.64748 6.3230486 -12.56606 -11.75174 -1.0212438 10.871097 3.7411373 -3.380064 15.283548 10.61505 22.356897 -10.950419 -1.939755 2.8449004 8.207722 2.0212548 -6.9296436 0.88359463 15.22066 -1.8148556 8.025308 8.409868 12.603161 11.935057 -12.949508 -2.220967 -7.23906 -0.5991802 0.9003494 -0.004739195 9.21293 26.300589 -21.149836 -1.7106149 -15.378905 -2.6114316 16.448528 -1.0325015 -3.4972491 2.1128507 17.832306 17.873934 25.463959 0.1221091 -29.627462 -1.2906258 13.122055 -29.912329 31.16385 21.79698 -0.6432582 22.351439 19.371613 -3.766291 -19.179817 20.192524 27.391087 0.3753667 10.589185 1.0545274 33.24351 13.11879 -5.0052752 -5.5067244 4.0402822 19.257359 32.53984 -30.016947 -6.780756 31.183311 -24.897339 3.6894007 16.182434 1.5317798 -25.509197 2.9856412 -7.9661384 6.707717 21.226486 25.536043 28.973219 -9.679967 -17.77939 4.004515 -23.361109 -15.075753 12.998378 -10.781311 29.724556 16.00885 -20.519089 3.1005535 8.604082 17.682007 9.457141 -6.8422446 -0.3695475 -7.7836185 30.907574 13.601038 -6.8057685 -15.057569 2.3480864 0.37370676 -9.912485 -1.7308369 15.4949665 3.180295 -3.8777728 -2.4794266 7.499164 5.5023894 15.252699 20.119972 -0.24168186 -3.6244762 -7.9690433 5.23857 2.4969459 0.49230587 -0.30969822 -1.384969 -12.924284 -10.934662 12.981809 18.874159 3.5859125 -0.99716175 3.2383661 -1.8077911 13.536682 13.987487 0.68044657 1.3756777 2.6910644 -0.94276553 -1.1934017 10.333609 -9.416774 6.1968765 17.564123 -2.6805654 -4.774093 -5.280417 -11.063767 9.742223 -27.114843 -9.926688 -6.7369776 0.07662525 -3.266351 3.192898 -1.9106499 14.332521 -8.893954 -8.591693 2.906127 1.7048236 23.918585 -4.365263 -3.8073277 -3.4640326 6.9847326 -2.020416 1.2873869 -8.486839 15.28822 1.244987 4.6691794 -7.8396926 -5.8611283 3.4077797 16.70229 6.7713556 5.0226817 1.8542745 -2.4572473 6.262775 7.611704 -23.456573 -8.139214 -5.5032196 0.053942814 -10.640249 -2.815098 -6.032375 10.344225 -3.8930864 5.8114247 -0.31333596 14.796457 -8.203532 -2.3405516 3.5915666 13.843244 0.5152328 22.993496 10.474607 -2.866398 -15.850849 4.9276924 0.81039184 0.035476618 -8.680499 -10.925904 -0.59028673 19.107988 -6.4625287 0.17821115 -7.417966 11.208625 -1.4406627 21.613676 2.2721028 18.164633 -7.176951 5.200501 -21.458984 -0.17516464 8.35373 8.912363 10.125222	(R)-2-hydroxyhexadecanoyl-CoA(4-) is a long-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (R)-2-hydroxyhexadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxyhexadecanoyl-CoA.
442510	-3.8483903 4.914141 -1.4829935 -1.0546892 -0.26894373 -11.1356735 -6.734965 1.6997879 0.18300684 2.9674644 8.575075 -10.344265 0.2135407 14.520667 8.059898 -1.332313 6.411493 0.021613106 -16.547703 7.4293585 -4.0859733 -6.226612 -0.21468315 -5.841276 -1.7394365 0.025353953 -1.361774 12.472101 -2.0854814 -3.2793512 3.1614816 -3.8056138 6.0518246 6.282927 3.1592236 3.7372336 1.5199077 3.6474774 0.7837112 -2.9744956 -2.5860753 4.446462 -0.47791553 -8.0481 3.576954 -7.8953323 9.020356 -6.070138 3.1128814 7.995673 7.695894 -1.8690897 6.3515096 4.339656 0.94181263 2.184167 -7.7100854 -4.0342183 -4.755556 -2.2911932 -2.9768965 -3.2983088 -4.084642 4.854146 0.46201378 -3.766227 3.3701108 2.8580804 1.8208342 2.7352633 2.0089617 -1.5127174 -0.18744572 3.1283813 -1.137976 -4.2472486 -9.321659 14.132432 8.529519 7.3858867 0.58963555 -5.330429 0.88911945 -1.7101246 1.947762 -2.4919512 -1.0898485 -4.2385435 12.924177 -4.142512 -2.0313456 -6.527368 0.4953977 -0.13507889 2.5446677 1.7484074 3.2668264 2.2798088 -2.75339 -1.3963249 -0.6080749 -8.849398 -9.161555 -2.3459983 5.0402355 4.743132 0.9674651 -6.80169 4.9921885 0.026147231 -5.6437364 -0.5289564 -3.851735 -1.7624943 11.271715 -4.805252 0.0030557737 -2.2499647 3.9841042 7.2313585 6.551463 0.8487849 -6.449052 -2.6359944 9.685061 -12.282026 8.263564 6.661582 -6.40079 5.355618 3.0504994 2.282599 -10.419857 3.887236 13.72801 6.6411643 -0.94469935 -3.0841825 4.0978217 10.490935 -4.8739114 -2.0517826 -1.0785897 6.1659102 14.026118 -8.494708 -1.6805049 3.2873092 -9.724555 1.2675862 9.362236 -2.8987327 -17.543482 4.782342 -3.0457106 3.853453 8.778916 1.5462849 3.0781858 -9.282929 -6.407983 0.21875626 -2.6899393 -4.8023043 10.947639 -2.7289078 14.701434 8.17419 -5.714916 -5.8894515 1.585564 3.9815702 8.150216 -3.0148287 2.112348 -2.3488438 5.4075804 3.3077404 -4.7061906 2.6548026 3.8073616 -0.98055434 -9.352454 -4.205267 4.1691127 -2.0814967 -5.6609645 1.6855603 1.8356601 1.298166 3.2711132 -2.6965952 0.9122216 1.5850533 -6.2445817 0.0060545206 4.322347 -4.068533 -0.88369435 -0.12897998 2.9382207 -8.278121 3.7542157 7.109314 1.1529921 -0.4613634 -2.8820548 -2.8556218 5.965092 4.4417815 -2.6528158 5.0589337 -0.36035538 -3.967456 2.2474184 3.3140085 -0.5248711 5.825756 0.066697806 -4.5628185 4.4155817 -10.985911 -7.0484886 -0.08833364 -7.117998 -3.956265 6.298328 -2.2110035 2.567703 -3.8502767 6.627176 10.700838 3.9121537 -1.9133794 -3.6832883 -0.61929286 -1.8304651 2.0364828 -2.171451 -4.451563 -0.0026126206 -8.136135 -6.411268 -0.9009843 2.9976711 -0.77207196 3.5185726 -1.3058323 -4.8643575 1.2805349 1.8695358 8.587219 5.520792 1.0343738 -3.6468663 0.37032992 2.8409612 -8.500201 -1.3437101 -6.0399957 -2.8813727 -6.400496 -3.7791612 4.656604 -7.9476223 -0.49259904 -2.1373477 1.4483415 1.4603183 6.0357256 4.5374207 -5.285974 0.8804625 8.838014 12.826453 -0.90665776 6.000844 6.0800247 4.180867 0.9322041 -13.378617 -6.513137 -8.001116 9.524702 8.591331 -6.7974524 2.15223 -1.4918337 10.663122 1.3067086 1.1139431 0.3505435 11.921277 -3.3863418 3.6606696 -7.025132 0.79756224 -3.697771 2.8511436 7.102124	Cleomiscosin A is an organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2R,3R stereoisomer). It exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a delta-lactone, an aromatic ether, an organic heterotricyclic compound, a member of phenols and a primary alcohol.
9866696	-3.3086958 6.6995463 0.00029212236 -2.5869288 0.29517335 -13.872576 -3.8762097 0.95303845 3.8540006 3.1122737 5.1615033 -9.477889 -3.5254085 13.322295 6.9368014 -0.22134408 6.8140917 -1.5369179 -19.044746 8.198548 -4.349721 -10.177058 -4.1488886 -7.823476 -2.212236 1.7437954 0.591267 9.790428 -0.6725864 -4.030122 0.7795866 -1.9667857 5.059947 7.088973 8.046588 2.988665 -1.1893203 5.7008057 1.6986427 -1.6342504 -7.2963276 1.3944749 0.0012790635 -4.873337 -0.03166033 -2.9387636 6.6859694 -0.3412305 0.7191187 14.020796 7.778732 -1.4457967 5.934592 2.7401729 4.0877147 1.829397 -6.7681403 0.5112547 -3.4699178 -1.6471256 -2.1881907 -4.0282187 -2.4412744 4.1383076 -3.3913362 -1.2720542 1.5787936 5.990928 -3.733694 0.367534 2.7379541 2.641499 -3.2487266 1.7861679 -0.8956566 -6.7794 -10.919963 12.820247 5.68546 6.686216 -1.3605081 -6.0027437 -1.1991631 0.6359525 1.3745047 -1.7657177 5.3864975 -3.1015115 10.211267 -4.2889695 -0.7559388 -4.9936457 -1.4877003 0.84132034 0.73104393 -0.65897137 4.720358 3.7115078 -5.270186 -1.755884 4.477984 -6.1054277 -12.942993 -1.4177904 9.1460285 2.036584 -0.25320527 -0.43496192 2.4566343 -0.07829772 -5.495109 -0.6809843 0.80097806 -4.2845473 12.129561 -8.997705 -0.18098512 0.60930526 6.4735994 8.945368 7.1157155 1.8855757 -11.106606 -3.3146436 9.05346 -12.654853 10.286169 7.2979016 -8.060985 5.0754514 2.4240487 3.5969443 -11.231656 4.4084744 18.007374 7.578166 1.7075565 -4.295319 9.9012575 12.029789 -7.388221 -0.20154661 1.1011773 5.006753 16.454994 -7.6584144 -6.0751476 6.20886 -12.108413 4.006855 12.29369 -2.287035 -17.363392 3.7460644 -2.4488647 4.183208 13.97221 4.4997683 5.62187 -9.000419 -9.336045 1.9891541 -4.7575192 -3.09111 6.9807243 -3.6538105 20.961798 5.6496263 -5.495496 -4.8154583 0.912058 4.045789 9.122174 -3.3432138 -1.220582 -1.5809608 7.7809486 5.451329 -4.328092 3.9519632 -0.7882789 -0.923367 -11.503037 -3.3553252 3.0962598 -4.6889243 -2.1632204 -0.6900538 0.5724807 -0.13283977 6.520409 2.1950495 1.0794632 2.5859125 -6.395261 3.1338727 3.9259446 -1.7543522 0.34831315 0.24806368 3.1046247 -8.572761 4.232034 7.989002 2.013604 -0.7940004 -2.3959002 -2.387183 5.0112724 5.1539974 0.9125298 6.977411 -2.211209 -2.3115175 0.49852842 3.861579 -2.2592678 4.249806 2.3440354 -6.5674105 1.0427772 -9.391381 -3.7257476 3.9042964 -6.7235136 -6.6081204 1.1764654 -2.1824343 2.997232 -4.1887283 5.0821867 8.193132 3.8413994 -0.19916299 -4.6559954 0.14903346 2.3218324 0.09806756 -4.184056 -4.712965 -3.2273183 -8.255784 -6.3138895 0.12645204 5.0824766 -1.6864755 3.056117 -2.7183766 -2.516908 -0.79832995 4.4591837 8.246405 -1.1133794 3.2791 1.6837751 2.639624 3.7629485 -11.806557 -2.7163177 -2.648887 -4.2863517 -7.9823823 -3.6834424 2.5622377 -5.8860316 -1.7460085 4.8338666 2.0398645 4.556004 3.624841 2.3864934 -1.2030087 0.30451304 9.463486 14.73154 4.6014256 4.1797605 2.0320358 3.950044 0.9010369 -8.729368 -8.205781 -3.77889 4.8404975 9.874833 -8.713131 -0.40530396 -2.5401576 11.604972 3.2953966 0.72986907 -1.1129363 13.412471 -0.31146926 3.8880074 -9.656299 4.1757755 -3.7266731 5.2200174 7.1530814	Aloin is a diastereoisomeric mixture of aloin A (barbaloin) and aloin B (isobarbaloin), which have similar properties. It is a bitter-tasting, yellow-brown colored compound found in the exudate of at least 68 Aloe species at levels of up to 6.6% of leaf dry weight (making between 3% and 35% of the total exudate), and in another 17 species at indeterminate levels. It is used as a stimulant-laxative, treating constipation by inducing bowel movements. It has a role as a laxative and an EC 1.14.18.1 (tyrosinase) inhibitor. It contains an aloin A and an aloin B.
6634	-1.8199759 4.815918 -3.8640494 -3.1838682 4.2113976 -6.7788825 -8.442504 3.2970164 -3.0074306 2.6414344 6.35056 -5.7964435 0.89242655 5.4469013 3.8440585 -3.1582737 0.13262147 0.2012656 -9.8243265 4.293578 -6.0417504 -1.4445437 -0.43592536 -5.052282 -0.104757965 -1.1112474 -0.7431406 4.531628 -3.810815 -3.9099727 -1.6266631 0.32630265 3.0005243 6.3592844 -0.61607224 5.780771 1.831669 2.4270098 1.7619612 -1.7268108 -1.3741124 1.5852757 2.476031 -0.034202185 -4.3341036 -2.4839141 8.409977 -5.4219155 -2.6691864 3.6214123 4.592585 2.2960675 5.063098 2.9573267 -1.2827142 1.504678 -4.031641 -2.6120064 -5.390693 -1.8754083 1.4570282 0.17591485 0.93156326 0.3930632 -4.2975407 1.6411315 0.3242883 1.9074068 -2.142896 4.417126 1.8789155 0.842645 -2.0560262 -0.04743432 -3.076526 0.11333526 -4.7625637 4.9511147 8.519975 7.824844 2.3780081 -3.9548028 1.5939434 1.3392465 -2.5169084 -0.47777405 -0.85364354 1.689042 7.021703 -2.0828328 -2.645166 -6.483984 -1.5625936 2.2720256 0.47113046 1.3611838 2.7646887 -2.5406115 -5.8233695 2.179071 -3.2061207 -1.3941935 -5.856127 -0.65425336 3.7164364 0.019349597 -0.21311684 -3.149561 1.7296181 3.025889 -7.331664 -3.0890486 -2.8904264 -4.7877293 5.1870437 -2.0630255 4.862895 3.1092951 -0.7277942 7.388434 2.5170224 -3.911801 -5.988921 -3.635222 7.4686728 -2.2775736 7.3023667 2.5997295 0.2901746 2.7735143 4.9702873 0.12483334 -5.6003284 4.6005216 5.600668 1.0031365 -0.50514835 -5.0011086 2.4087439 4.5853844 -0.74997854 -1.3118812 0.633068 1.7981231 8.363922 -4.6601906 -4.0688624 4.8095493 -7.0887423 -0.34514785 9.193906 -4.8330975 -4.9684925 -0.27730453 -1.883335 -1.1418344 3.0290987 -0.6223574 -0.13456675 -5.9194145 0.87332815 -2.2251008 -7.0914464 0.2047467 4.6643333 -4.6697216 9.57914 3.3176959 -2.9292433 -3.2575662 0.95875627 -3.5257332 7.5334067 -1.2906295 3.7991571 -2.0982325 5.2107205 -0.6212808 -2.7907143 0.8480953 5.308943 1.2382295 -2.0901864 -2.0709877 4.2646003 3.0908334 -4.732509 2.616698 -0.530684 -0.8053841 9.842488 -1.3129559 0.09801052 -1.7350459 -3.891621 -2.9206104 1.5953059 -1.4777832 -0.1457537 -3.1612515 0.8933714 -11.437044 2.5648413 3.0876052 0.7639169 4.2513123 0.43750396 -1.3313512 8.189205 3.65842 -3.6183772 8.590753 3.3895822 5.9482393 4.776444 4.0722795 -1.5140663 3.314023 -3.7732625 -2.0498118 1.1922779 -11.388683 -7.758646 -1.0878956 -4.8099494 -1.199892 7.2655735 -4.938947 3.9538045 -2.1815112 0.42627776 9.753984 1.5627923 -1.8659011 -1.7180877 3.1245492 0.18663742 1.127507 1.3983597 0.74535775 1.2965385 -5.0423527 -2.6398888 0.9463724 -3.342956 -1.8587025 7.296429 -1.1977266 -3.3388371 1.0928379 0.5251796 5.082126 5.531154 -1.2044034 -6.5891576 -0.3392169 3.5194185 -3.203007 1.3078657 -6.06192 0.37631848 -1.5250419 -3.5492063 5.896757 -4.581645 -2.8905344 -2.074476 3.7123773 0.24199173 5.989353 1.6441624 -0.584164 2.0057738 7.4259043 10.540105 -6.7755055 3.4821634 3.1213045 1.2821292 -0.2970263 -5.597558 -6.9920063 -1.4097489 7.7621303 3.8691645 -3.222469 5.7028747 -1.2648537 3.4368324 -2.7241194 4.7146864 -0.14448923 4.3242426 -3.0363548 1.6676718 -2.5419736 1.4273458 3.9783645 0.4167822 1.382772	Sulfachloropyridazine is a sulfonamide antimicrobial used for urinary tract infections and in veterinary medicine. It has a role as an antibacterial drug, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a sulfonamide, a member of pyridazines and an organochlorine compound.
9859285	-2.254679 3.4213846 -1.9238621 -1.5369104 0.7606453 -5.9414034 -2.2904956 2.8441145 -1.8851532 0.29439166 3.0925584 -5.1015983 1.7149285 4.6328545 2.3161027 -0.5871842 1.4325691 1.5192897 -8.90275 4.425094 -4.1273737 -3.5821562 -0.66765326 -4.7423887 0.15353346 0.06117052 -0.29250455 3.9089384 -2.6703897 -2.720206 -1.1919092 -1.5078206 3.5559716 1.9554063 1.1676012 3.134189 0.8082475 2.430199 0.3691273 2.3034565 -1.3296113 0.56320715 -0.25235087 -2.7893872 -2.837286 -0.662858 3.5048773 -0.07444869 -0.9977144 3.5615315 3.4309027 1.0130486 1.2142817 2.5632815 -0.3199464 -1.4173343 -2.176283 -2.937157 -2.7784216 -1.6943458 -2.9400136 -1.3246704 1.8465598 2.3660805 -3.0963774 2.490753 -0.4720379 1.4748696 -1.1774411 2.2993612 0.8498125 2.8557844 -2.2649305 -0.533654 -1.8036638 -0.7848766 -3.134145 3.1482232 3.1398735 6.481249 -0.3790233 -1.7045127 0.4064921 1.6707952 -0.47637713 -1.2302284 1.8442082 -0.21521759 3.972731 -0.7098017 -0.8969732 -2.1837134 -0.9054449 1.1602632 0.1345928 1.5493681 -0.33672643 -0.15856963 -5.8791456 -0.5337358 0.0049258545 -1.1165289 -4.793148 -2.9285402 2.874646 -1.3386351 1.6126235 -2.0626473 0.18938994 -0.17677143 -0.49945343 -4.4933968 -3.5655866 -0.828613 3.8065321 -3.344843 4.3228707 1.1843626 2.0752933 5.4787354 0.9034678 -0.18532607 -5.3874326 -0.07800603 4.3950863 -3.5115204 3.8184223 4.8161516 -0.30070546 1.3271434 6.208074 0.6475841 -5.773844 1.6188635 6.9084163 1.839725 -2.0820832 -3.939075 4.576088 4.366242 -2.1504235 -0.21186626 0.5062495 4.6913195 8.227112 -5.5132627 -1.4960625 1.6684324 -5.2518854 2.2274675 5.3647246 -1.6006278 -9.83551 1.2329928 -1.343583 1.1411302 5.7854795 1.0972959 1.081611 -4.940649 -2.0758033 1.0685713 -1.7789425 -4.2662315 3.504546 -5.059259 7.8239546 2.7555707 -1.3331445 -2.2789264 -2.4872823 1.082428 4.2054887 -1.786865 1.6369839 -1.8893367 5.0378537 1.3678699 -4.0990553 -3.0315847 6.6392922 -2.8797667 -4.774762 -1.4695237 5.204712 -0.19926044 -4.600557 1.3434482 0.06933156 0.7334999 6.772891 1.2780603 0.9692589 -2.7320647 -4.6140504 1.064717 2.2100759 -0.5750729 -1.2679123 -2.947116 -0.4647708 -7.0147886 2.2736018 0.40998152 -0.35398516 0.69628996 1.8458428 -1.1649963 5.3556495 2.6289876 -0.17372872 5.3272076 0.57926285 0.3236894 4.4523273 0.8122565 -3.486605 2.24712 0.93145514 -2.4000368 0.20619619 -2.9948273 -3.4491086 -0.17155716 -7.270142 -0.05336657 1.097028 -1.5786757 0.10092004 -1.1149601 0.90753555 5.755024 -0.14701557 -1.6996324 -1.4933372 -0.24357702 0.038622394 -0.065069154 0.7435924 -0.986263 1.3932174 -3.410932 -2.3506038 -0.23828617 0.83730537 -2.84102 0.6464324 -0.34147376 -2.274512 2.7799947 2.631127 4.2775216 0.26191786 1.1584194 -4.4705343 0.27588215 3.4897082 -6.346174 1.8194728 -2.526045 -0.9056076 -3.7306416 -3.5719314 1.7115637 -3.4516532 -0.25873673 2.234016 1.2668178 1.6729403 0.9710565 0.95076406 -0.47680584 0.70814323 7.005283 6.8588195 -2.4599257 2.5707445 2.5508404 -0.844995 -2.2529035 -4.497863 -5.2474403 -3.5963328 3.9932644 4.056959 -4.3513246 2.8765185 0.7994444 4.2759295 -0.9801198 3.916606 -0.05690676 4.2922816 -2.6579478 0.1571767 -2.0678864 1.3085556 -0.036550034 2.3439112 2.3864417	7-hydroxy-L-tryptophan is an optically active form of 7-hydroxytryptophan having L-configuration. It is a 7-hydroxytryptophan, a non-proteinogenic L-alpha-amino acid and a L-tryptophan derivative.
4649	-1.2070818 2.3920588 -1.9263706 -1.5418284 0.972664 -4.8384256 -2.8316176 2.2723024 -0.31387323 1.0772892 1.9640598 -4.1347475 0.3972779 2.9704456 2.5897737 -0.39253932 2.0158687 -0.09340823 -5.903973 2.609513 -1.9780464 -3.1726847 0.117133565 -3.7452812 1.1826512 -0.5943957 -0.448113 2.7816775 -1.6389863 -2.7478924 -0.46277684 -0.8177042 2.1844583 3.3167856 0.5984571 3.099391 0.55172855 1.7858542 0.8182136 0.20681334 -1.9507982 1.9343596 0.78858036 -2.4623587 -1.4590095 -0.26285437 3.1664965 -1.0311828 -0.5211233 3.0996547 3.294813 0.069502935 1.0906314 1.879441 -0.972686 0.1245155 -2.7077541 -2.5393062 -1.2854317 -1.40657 -0.26610082 -1.3288922 0.08792876 0.6771294 -2.10394 0.70660317 0.86733425 1.6439557 -1.3712019 2.6480281 2.1480184 0.74062526 -1.7165176 -0.3225138 -1.583697 -1.5574236 -3.203431 3.1345916 4.1634293 4.0424547 0.77918094 -2.9345093 -0.09177069 0.69738156 0.12815565 -1.1434224 -1.0319833 0.08600086 3.4605465 -1.1238424 -0.8885383 -2.859366 -0.21097714 1.2769535 0.5820984 0.40687272 1.4611728 -1.2354268 -4.0378094 -0.349487 -0.44726586 -2.282614 -3.3388143 -0.8246716 2.358449 0.09501679 -0.25166965 -1.8627992 1.1422948 -0.40380985 -2.1126277 -1.4248171 -1.6606559 -0.7828949 3.852163 -1.3189192 2.2105012 0.42924607 0.9675288 3.6281817 1.4618003 -1.1595747 -3.3999386 -1.2266884 3.1422606 -1.804844 3.33897 2.966604 -1.3003129 0.788058 2.2375207 1.3593404 -4.0529027 0.835099 4.0843472 1.9439586 -1.2391001 -1.7213899 3.0110593 3.2131574 -0.57534075 -1.0112929 -0.78405666 1.4076539 5.4231133 -3.895487 -1.5515549 1.6257497 -3.361967 1.222588 4.269178 -2.2511706 -5.7407517 0.70206445 -1.1058927 1.4013226 3.8700783 0.29124147 0.44547284 -3.6453454 -1.0373981 -1.2762339 -1.3047467 -0.97603405 3.3485966 -2.8929763 6.3737364 2.2505333 -1.9153404 -2.100321 0.042272218 -0.4869772 4.107644 -0.80834264 1.8474462 -0.41315666 3.1564221 0.91991746 -1.3781152 0.5877558 3.0836246 -1.8959765 -3.8981943 -1.8479286 2.5560343 0.074251756 -3.2368233 0.4009819 0.36316124 0.77632153 4.015973 -0.5229912 0.5683499 0.012753576 -4.1544766 -0.2664556 1.8394716 -0.794327 -0.49507856 -1.7847816 -1.0496495 -4.1485205 0.6987953 1.9463235 -0.59560746 0.021108605 1.3869964 -1.8877918 3.9647498 1.9263715 -1.1014853 4.092305 0.42754602 0.7331423 3.3029 0.3547418 -1.6475416 1.614891 0.66350436 -2.4691255 0.6361186 -3.6056118 -4.281511 0.24980892 -4.1758237 -0.51732606 1.6667993 -0.61914635 0.39769956 -2.180045 1.6999362 5.4654336 -0.4421061 -0.9034987 -1.5792682 0.9311361 -0.27068874 -0.053029567 0.5975294 -1.1728888 0.49463314 -2.0416303 -1.6602184 1.3998784 -0.4208396 -2.856986 1.8171282 -0.1353397 -1.2426558 1.2230989 2.2077837 2.7582314 0.99529946 0.6376264 -1.7838343 0.4494668 1.6120899 -3.3566682 1.0408787 -3.1717718 -0.3294391 -2.171469 -2.7534845 1.7473084 -2.8896909 -1.0694139 0.7471543 1.1509703 0.445011 2.0377314 1.1702344 0.52559704 0.9588165 4.7055564 4.2360716 -2.0864422 1.9140954 1.8059137 0.1055249 -0.22866699 -2.8845117 -2.88702 -0.38810948 2.4476194 2.005061 -3.0442011 2.0811632 -0.13564959 1.6333265 -0.5101557 2.0796516 -0.7328147 2.8027575 -1.3009615 0.37132815 -2.9356918 1.76681 -0.71486485 1.0368034 2.0216675	4-aminosalicylic acid is an aminobenzoic acid that is salicylic acid substituted by an amino group at position 4. It has a role as an antitubercular agent. It is an aminobenzoic acid and a member of phenols. It derives from a salicylic acid. It is a conjugate acid of a 4-aminosalicylate(1-).
92136119	5.425816 8.752701 -1.976871 -5.561531 -10.224763 -8.16993 -2.0435553 -1.0223141 2.847914 9.622912 8.109818 -10.207203 -2.3439867 12.620688 1.2023069 -1.0203137 15.220206 -4.2740574 -13.695647 7.1527977 -7.1417246 -15.331782 -10.42212 -1.9228772 -10.186762 1.2310494 1.6609259 17.417746 -1.992511 -7.330353 1.3670803 -2.0819933 -2.0614362 10.519626 14.253589 1.5526272 -3.7669408 7.208209 -7.136658 2.2975602 -6.4835978 2.8494592 13.217634 -4.939314 -6.4840593 -3.2508278 2.6154454 0.08640315 -4.3308578 5.586137 10.405651 -4.772496 5.8546357 3.248366 4.084092 11.169697 -0.35409856 8.893836 -1.124619 -2.882144 7.7806225 -10.27058 -3.708227 17.739847 -6.253028 -2.0645661 6.528338 7.859838 2.4067652 -5.2383857 -5.0485168 5.712668 -12.324795 -1.9907467 3.9659278 -5.1132693 -5.5506706 13.2689 5.6515636 8.877834 -5.670214 -2.3381436 -2.7198987 11.260593 4.1247396 -8.752142 3.572347 -3.6735814 15.233308 -5.458145 3.7121353 -0.74117863 -4.360066 3.163015 -5.361882 8.181762 1.8791384 4.3446345 -8.255992 -1.6933616 4.293558 -9.829981 -11.567551 -0.18943322 7.3255796 5.1023965 -9.04176 -7.7331047 -5.0981503 11.2652025 -10.061737 2.5523458 3.048779 -0.66706485 8.796814 -5.641217 -1.0234656 -1.3733041 8.020449 10.575972 3.6585467 4.107764 -6.7614546 -1.9622817 8.775166 -14.167984 11.777217 7.9870963 -5.507113 8.570522 4.437707 0.9239958 -13.923661 2.7558715 14.799276 3.0795436 4.823359 5.018503 16.3211 9.492541 -8.264139 -0.40662745 -0.9468541 5.914919 5.0255165 -10.781693 -10.751284 6.512629 -6.352788 -0.887259 -4.8069515 -1.9575998 -12.214569 5.034499 6.0931387 -1.4484425 6.868107 6.6163306 8.174689 -5.438705 -7.964333 3.179552 -6.0996923 -5.846858 -12.268164 -2.6433637 15.67188 4.2334394 -9.559943 -4.4705777 -1.2391205 9.327489 2.5410848 0.61365485 -4.3984175 -4.7413864 4.526916 11.145956 -5.524807 -0.30700517 -2.5376043 3.8568344 -10.642113 1.6695687 6.885184 1.3934367 -7.963435 3.8288608 5.012938 5.4713078 10.279348 9.7996645 5.914316 -8.247466 3.9228072 1.9553486 12.0278225 2.198034 4.0044203 4.0800457 1.3937516 1.6170964 7.124589 11.750855 4.2830806 3.198201 7.789826 -1.5190527 6.499252 8.167918 2.4952445 -1.0800316 -7.3805842 -8.659482 3.6485662 2.0938478 -1.9380498 -3.554224 3.8340287 3.3666298 3.2702227 -5.1005054 -5.228234 2.9803803 -6.739316 -8.486047 -4.9558845 4.3024073 -2.4656615 7.451031 2.9272144 3.4082415 1.9151647 -3.7839556 3.3593657 2.8999534 5.158131 -0.21838531 -4.677509 -11.614893 -5.6764226 -0.051093906 -6.529196 1.7186162 -4.5126863 -2.8771167 -2.8857746 4.2416706 -5.1076393 -6.7519298 6.5501266 1.7611821 -5.281486 4.1123667 0.73689777 8.194587 7.374129 -4.311594 1.5775307 3.4829478 -7.941022 -2.5277297 -5.661183 1.6034651 -3.512978 -3.14214 5.500513 -1.4594958 6.73792 -5.2415967 -0.45067716 -2.849358 -4.2767363 11.813358 9.706438 1.0964372 -0.78054404 3.0289547 -2.4524581 -7.4789166 -15.230663 -2.7475207 -2.8746579 2.5039864 3.799512 -7.891272 -13.012207 -0.9445009 12.910143 4.8996115 8.440302 -4.6402216 19.510254 0.9487784 -6.1250634 -17.538206 3.1472263 -4.7816806 5.045299 9.085947	FR171456 is a steroid acid that is 9beta,19-cyclo-5alpha-ergost-24(28)-ene-4alpha-carboxylic acid which is substituted by hydroxy groups at the 3beta, 8alpha, and 11alpha positions, by a methyl group at the 4beta position, and by oxo groups at positions 1 and 6. It is a cholesterol and ergosterol synthesis inhibitor isolated from the fungus Sporormiella minima that specifically targets the enzyme, sterol-4-alpha-carboxylate-3-dehydrogenase, encoded by ERG26 in budding yeast, and NSDHL in humans. It has a role as an EC 1.1.1.170 [3beta-hydroxysteroid-4alpha-carboxylate 3-dehydrogenase (decarboxylating)] inhibitor, a fungal metabolite, an antifungal agent and an ergosterol biosynthesis inhibitor. It is a 3beta-hydroxy steroid, a 6-oxo steroid, an 11alpha-hydroxy steroid, a member of cyclopropanes, a steroid acid and an 8-hydroxy steroid.
44237572	-1.9334438 2.923052 -1.0529281 -3.482711 0.9941203 -8.310482 -7.8343325 4.086535 -1.4475433 2.467215 6.9281163 -8.59303 -0.105803534 9.385034 5.608054 -2.3881385 3.4584718 1.9134513 -10.283568 3.7658901 -3.525655 -5.34166 -2.437155 -6.5937424 0.2252481 -0.2787817 -3.115672 9.75157 -2.956934 -3.801648 1.4840811 -3.3654556 3.8319168 3.025241 1.1873163 4.5494685 0.22333285 5.359469 0.55462873 -1.9565135 -3.2113457 2.7908728 1.3993039 -5.980579 1.1503196 -4.3391023 8.511752 -4.0251245 0.51014435 6.677564 7.3352146 -1.303151 4.6293216 4.3820825 -0.07248506 -0.4080071 -5.9408364 -4.182476 -3.510047 -0.27857468 -1.7822869 -4.2924542 -3.1294384 4.310747 0.41936222 1.5014417 1.7789276 -0.23908661 1.1424484 2.5673287 2.2518647 -1.3752499 -0.98556113 2.0136743 -2.5308533 -1.5275787 -8.300755 11.9735775 7.067293 5.260487 -0.4687488 -3.5590863 2.6351163 0.98195815 1.1304505 -1.4241347 1.9357765 -2.798361 12.30343 -4.704925 -2.0399435 -5.2607484 -1.2212396 -1.6588094 -0.49636048 -0.6081597 1.551752 -0.26596597 -3.1976123 1.0209394 -0.27096686 -6.1816254 -6.4190707 -4.1396537 3.0464704 3.2818065 0.73045534 -5.698011 3.729686 3.521576 -4.43095 -0.5578702 -4.8862615 -0.5446073 9.212624 -4.3547544 0.7636213 0.7594665 4.0428715 8.705943 4.177266 0.7872982 -3.7817595 -1.284374 8.213128 -10.966908 6.3072457 9.567508 -2.361843 3.1316414 4.481877 1.381221 -8.096489 2.910389 10.492272 6.1659846 -1.3270246 -3.3365505 5.3353424 7.2264204 -3.0041623 -1.2534624 -0.6136143 5.5718045 9.908058 -9.097513 -1.0154711 2.1800165 -9.487125 0.26676723 7.6311493 -3.3196921 -11.739426 2.0252404 -3.6719933 1.6765026 5.3988814 1.4578921 3.4144042 -8.012216 -4.7146807 -0.10575625 -2.2286072 -5.953497 9.744492 -2.4775362 10.260103 5.7224255 -3.9662735 -2.2759805 2.283116 4.5927844 5.9232755 -0.84776807 0.2569325 -2.1691277 7.377552 2.8044324 -6.730918 0.15140437 4.295486 -0.68064314 -9.7396 -2.663325 3.945107 1.9613239 -6.0869527 3.673009 0.18265082 1.8680416 7.895646 -1.1302122 -0.6522281 0.7623192 -4.8608627 -3.1020129 5.0484395 1.6112698 -0.5494548 -0.51303726 -0.8408147 -7.6123786 1.0969156 4.6547956 0.13140017 -0.58395565 -0.6683967 -1.1916907 4.156284 3.305837 -2.4622893 3.8915095 2.8343174 -3.5465896 4.5714965 4.375116 -1.5617921 3.1606987 -1.8782886 -1.8972328 3.4352396 -7.100237 -9.672291 -4.0984282 -7.6776843 0.18692821 6.272636 -2.6104002 1.8070153 -3.2393198 3.469901 8.874361 3.6067593 -3.684149 -2.6833384 1.0209026 -0.08363634 2.9134746 -2.4354954 -1.810848 1.6826317 -7.2818494 -6.6591434 0.032512963 1.0251045 -3.3533323 5.9117627 0.72018296 -7.178859 0.9016525 3.1758604 6.904889 6.3197994 0.83392745 -5.153798 -0.31138468 4.8544316 -4.7881346 -1.0205277 -9.941091 -0.20622353 -5.5063753 -4.147452 3.709629 -7.587363 0.009557024 -4.1286106 0.3195586 1.5993038 4.9189425 1.0354071 -4.2982674 1.7201488 9.539717 12.075002 -2.7678652 1.505057 4.235314 0.16835168 0.070966765 -10.542104 -6.203286 -5.153068 8.246596 5.74237 -3.3646483 3.564355 -2.1711287 8.536887 1.5314047 2.8843765 1.7150257 7.735237 -3.0868573 4.852451 -6.7515354 0.7423104 -2.4437578 1.4259459 6.4820557	7-demethoxylegonol acetate is an acetate ester of 7-demethoxylegonol that has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is an acetate ester, a member of benzodioxoles and a member of 1-benzofurans. It derives from an egonol acetate. It derives from a hydride of a 1-benzofuran.
19235	1.5129662 12.835146 0.22403684 1.5657182 1.7555044 -20.172766 0.9271165 6.090917 13.052865 3.4357233 3.0375233 -7.5949116 -6.4388494 13.891096 2.7870965 -1.065144 6.4769564 -2.451751 -24.56131 13.089113 -9.05683 -13.094315 -12.725381 -4.8154454 -10.677304 0.4042926 -0.99920565 9.322122 -0.7647863 -6.8360496 0.9521179 -0.044973247 5.211207 8.67646 17.220919 1.3522022 1.3664587 7.819454 -1.4408803 -3.6721919 -9.824782 6.184164 -1.806636 -3.2913697 -8.032181 0.2527405 3.8998492 2.9503748 -0.97200227 10.947686 12.362085 -4.2138677 6.850129 4.162532 11.630247 -2.9562116 -3.8366532 1.5187935 -7.5000176 -3.483839 3.104008 -5.728567 4.1133585 8.653865 -5.8277607 0.1779159 2.679725 4.7630515 3.6412992 -5.5313125 2.3782258 5.5530887 -11.2521305 6.0544167 1.2867038 -2.9036367 -15.686721 12.520356 2.3488724 3.9339006 -5.5670576 -9.786654 -0.84661764 2.5303202 -1.0286226 -2.476943 11.332298 3.540629 8.918417 -7.2822304 -1.8371067 -3.6019826 3.0590048 1.7060332 -5.707877 -1.2009242 9.975069 -1.5345064 2.5008757 -3.2011263 6.6841655 2.6189106 -14.283591 -2.3428469 8.5968685 0.99742097 2.386808 -1.0576496 2.4836397 9.692939 -9.545685 -1.2710271 0.40380442 -1.289865 16.076185 -5.921204 -2.6290708 0.7329507 11.622783 6.9125457 10.544799 0.5506342 -18.460783 -3.6232624 7.7432 -16.876507 17.6494 10.303643 -6.9193616 11.950635 2.5896988 4.199809 -14.296044 12.824046 24.013464 2.9553301 10.847515 -0.36924225 14.199072 15.58953 -1.0386817 -1.8315383 3.070219 6.210458 21.378168 -6.0978475 -5.272272 18.67125 -13.302782 2.0931993 12.299917 2.9696126 -17.446772 0.31137088 -1.5461469 6.6046247 18.074816 10.929251 15.099788 -7.796596 -12.359776 0.5314014 -15.95522 -2.292929 4.1576133 -7.448835 27.696949 6.5007377 -10.8015175 -3.8132005 8.066289 9.034717 10.114784 -5.3116403 -1.4392765 -2.0013623 14.527523 6.9311266 2.25659 4.998749 -7.056118 0.27727595 -9.229546 -1.1819829 6.0289793 -3.9930987 3.78027 -7.1327224 1.3610145 -5.5019464 10.086605 5.7907815 4.713396 1.1300339 -2.9481673 8.739575 3.955626 -2.4677794 -4.0334334 -0.08193922 -3.520844 -5.145684 7.646982 12.444279 8.174993 4.361349 -0.008432247 -3.2997048 4.6326675 9.69333 4.862052 -0.066019624 -6.1116977 2.0081704 -2.9386396 7.214949 -0.1896045 3.9673862 5.4167876 -5.633109 -3.9390745 -10.092796 -3.8027565 5.5147986 -5.0488825 -10.505922 -7.628389 -0.6171651 3.6937807 -3.4310386 1.7957042 5.4402328 1.7079928 3.9213133 -5.35597 -1.7700336 11.139075 -0.5622557 -8.373052 -5.674745 -0.16414887 -5.5158014 -5.2809167 -1.3604763 9.233378 -0.8574471 1.6741275 -5.2099657 -1.6483473 -2.8304176 6.855771 5.0056505 -1.0722625 4.090885 3.1592498 9.966103 -0.4104047 -15.779319 -5.988775 2.8141887 -6.541678 -3.6302667 -1.4185566 0.6142936 0.77039313 -4.993445 5.106095 1.3842337 4.6018205 -0.6844561 2.3361487 2.7484481 3.1860514 -3.6512284 16.074207 11.445922 0.94788074 -9.4102545 1.4706147 4.883738 2.3655097 -8.06739 -4.3917847 1.0397425 7.016034 -11.392145 -4.496076 -7.5102835 8.96034 0.78189266 1.4596416 -7.37175 16.759882 -4.791771 2.6942406 -11.245529 -4.4464526 -2.151346 5.21732 5.752362	UDP-alpha-D-xylose is a UDP-sugar having alpha-xylose as the sugar component. It is an important metabolite in the nucleotide sugar metabolism in animals, plants, fungi, and bacteria. It has a role as a fundamental metabolite. It is a conjugate acid of an UDP-alpha-D-xylose(2-).
21867154	7.194782 5.3178244 0.15864158 -4.5233 -1.1257908 -2.0132194 -5.141173 1.013725 -2.6293466 4.73218 4.8134413 -5.0760946 1.0366583 4.3826857 -1.627023 0.28168225 3.9224477 -0.60989547 -4.377355 4.75331 -4.2067933 -2.460809 -3.775785 -4.6499577 -4.680958 0.30285442 0.1972307 10.003574 -2.7947135 -4.0451064 1.0097594 -0.7332479 -3.5211627 4.650305 7.1484795 -1.2011166 -2.0367339 5.789277 -0.92445135 0.5310891 -3.6777494 0.26204434 3.4935718 0.032069504 -3.2748961 -3.229119 1.4827777 -1.2201943 0.7087931 3.667935 4.138583 -2.8724868 3.3479517 -0.3238893 3.8902416 -0.81096554 0.9047353 1.6180676 -2.436639 -0.32422066 0.7500478 -6.102345 0.36006394 12.060514 0.67076516 2.956337 -0.23490256 -2.1974921 3.157437 -0.44743764 -3.4092731 1.6175519 -4.6400204 1.4665191 0.10013991 -1.3819804 -5.3474164 7.295821 2.2083313 2.320834 -4.6643744 0.5010839 0.4610231 6.1477795 0.8191422 -4.9406123 4.1280036 -1.0968184 12.539898 -3.9559913 1.1331832 0.6265706 -1.3868375 1.8613257 -2.8961687 2.6061785 0.8720011 -0.7125935 2.399167 -0.31307408 2.494082 -2.2038863 -5.227964 -0.26942503 -1.724768 3.9358873 -4.2747426 -5.440281 -3.716552 8.578765 -4.9321513 0.7408645 -0.14429814 0.092664175 1.9027252 -1.8755879 -1.6395104 3.6706767 5.423525 2.722903 3.8856974 1.4565387 -2.286507 -1.7716644 3.898435 -9.546533 9.423249 4.799731 -0.8952682 5.220384 6.0273447 -1.1302247 -7.391348 6.144715 4.244825 0.7669531 3.5062 2.7683809 5.1806903 2.3401845 -4.1959124 1.5337607 -0.8139149 1.0995626 3.7634823 -5.43347 -2.0888717 6.0711927 -4.0481563 2.7994225 -1.753325 -0.079328984 -5.1572833 0.58652014 1.4377983 -1.0678328 3.3075411 5.5853195 6.9907618 -1.14838 -9.009268 0.69425184 -6.0106807 -4.279647 -4.132483 -2.6754591 7.8555493 5.3780923 -5.623095 1.5023196 2.342161 5.5638685 0.054422427 4.749136 -2.2927437 -0.30675876 4.589413 7.8092914 -4.3351746 -3.2475102 0.44611382 4.5310583 -2.8590066 0.28485584 3.7045162 0.26744777 -1.8124844 -0.21875246 2.1947954 4.3471007 4.205427 8.172374 0.96666056 -2.4687173 0.4635995 -0.78724736 2.3011265 2.5119038 1.2882853 4.548915 1.2173277 -1.181298 4.310841 5.3794866 3.3519359 1.6560781 1.2501309 1.406776 1.3429801 6.977279 -1.434475 -3.0477746 -1.3405849 -2.8060555 -0.67514694 3.9239714 -0.92695355 -3.6535518 1.7178137 -0.57267135 0.67097807 -0.6401762 -3.269993 1.176852 -6.344983 -3.2638803 -3.4059994 -0.27237174 -1.107294 3.7819211 4.0536695 0.6848219 1.6894189 -3.0849154 3.0449288 4.719039 5.100337 1.1208946 -2.746211 -1.2097145 -2.3113647 -2.199408 0.85203385 0.10262972 -1.8150269 -0.643793 1.2178121 0.8844291 -3.6673021 -2.440877 1.0625097 2.5701742 0.58565575 -1.1028104 0.97851515 2.8145716 4.1462364 -4.5732965 -0.87289345 0.085150346 -0.9978644 0.9874624 -2.3350372 -3.5907593 0.18939249 -0.23079197 -1.8251789 -2.871955 5.400039 0.8693181 -1.3778819 -4.1777606 1.9654632 2.8096135 5.5701666 -2.894447 -1.6971638 -4.098703 0.36127758 -4.4789395 -6.2184563 -3.1059046 -3.013476 1.3836962 2.0736403 -2.1099155 -0.53263676 -5.442724 2.5383291 0.9909833 3.54887 0.28209114 8.274992 -2.1808121 0.6217434 -10.68138 -0.2527528 -0.32594663 0.101280436 4.641236	Anisotropine methylbromide is a quaternary ammonium salt resulting from the reaction of the amino group of anisotropine with methyl bromide. It has a role as an anti-ulcer drug, a muscarinic antagonist and a parasympatholytic. It is an organic bromide salt and a quaternary ammonium salt.
122368873	5.1548953 12.667909 0.89662975 -7.836055 -3.910209 -10.634922 -8.30859 2.4312875 -14.275721 9.45812 16.84962 -10.1203785 7.2181764 4.3947983 2.8806725 -6.575769 6.3527393 5.722581 -19.545403 7.5044703 -3.6427867 -5.56017 -2.4071436 -10.965302 -8.163811 6.20978 6.218187 13.847173 -6.8479004 -10.468683 -1.5022016 -6.0392327 -4.252792 8.251818 17.59415 10.631142 -0.52891093 7.969296 2.0155394 7.4746227 1.6159189 -7.85152 -1.2703481 0.34883198 -11.2514 5.818244 0.09201376 1.913355 -5.9929543 3.4757824 11.102128 7.8531313 5.799148 7.863677 1.8426644 -4.158335 -2.3107176 2.3575525 1.7406913 -7.6632934 -0.11432952 -11.326619 0.68122745 14.680388 -0.7793504 2.8773496 5.270612 1.631911 4.0421724 -10.9745865 9.374289 1.6116804 -7.3836164 -0.77143425 -3.2063503 3.594047 -7.2085953 8.845207 3.5845108 6.3537116 -6.137863 1.4554174 2.781849 14.843463 3.470966 -3.3183243 -4.88442 -0.66376936 11.881846 -6.908167 2.9578507 2.2370467 8.616902 -0.26089594 -3.3165681 2.3787627 -2.1596076 0.1830061 -3.3612332 3.3996978 6.682201 1.1502995 -7.106491 -3.4569795 -6.760937 4.8851385 -3.8064203 4.040157 3.3303764 6.641709 -5.264036 -3.35193 -15.258151 -7.634835 -2.9458175 1.2301971 -9.487118 10.677631 7.562108 12.422533 13.233436 -0.60539925 3.917302 2.1871972 10.939156 -19.930767 13.855436 15.8492 -7.3105946 9.167949 12.21765 -4.9396806 -6.3315253 4.140664 11.182 -7.804751 0.97852546 0.07650755 16.875414 5.015666 -1.6050427 0.62375474 6.3834324 7.934164 13.282386 -18.852062 -6.0410476 11.2401705 -8.64557 -2.1821918 -2.2085295 -3.6809394 -13.725737 4.779461 1.1048944 -0.8958366 -0.7943701 11.266528 15.700312 -4.3931384 -13.322975 9.356969 0.41557592 -6.750574 10.035677 -1.6368362 7.2497573 12.847918 -2.7570753 4.973257 -3.69454 10.819717 0.13882822 3.633997 -2.4495206 3.98026 18.733818 4.726342 -7.396625 -7.110119 3.8041582 1.0233524 -10.288025 -0.71923363 9.46431 5.139228 -7.9043136 -3.6874866 5.3069444 7.4223504 6.323385 13.595074 3.7916996 -7.256135 4.341923 8.726208 9.436325 3.2691693 8.420158 0.8881407 1.4983606 2.90787 1.8963816 -1.2580588 4.0261126 -5.137505 2.3548193 -8.437899 7.5405073 -4.2447996 -0.34649813 5.554755 9.177733 -7.3245864 7.853139 -2.9524214 0.27492836 -8.15108 8.313437 -3.892907 -3.993653 12.310437 -6.9603996 5.30301 -19.615492 6.3167963 -11.260834 -1.0239522 -6.7090936 8.428285 6.3704906 5.059299 -0.6082785 -6.4812574 5.1677613 -1.9195662 7.9587765 -5.5733895 -9.666426 -12.087284 -4.1044674 -2.1412768 1.4741771 -5.442687 -0.2261791 5.2163854 -4.865168 -1.418314 -7.277714 12.516922 11.915123 4.706378 -0.79000086 3.8536937 3.3838189 -7.0191092 13.828507 -2.2607367 -10.417508 -6.0246844 6.604146 -8.632417 -5.889905 -4.9701176 2.0471284 4.4020314 15.273859 -1.9264548 12.340022 -3.8188524 -6.09415 -2.1445608 0.79408985 4.010181 1.6184245 13.895717 -0.48642293 4.379926 6.766779 -6.530887 -10.736273 9.048821 -3.8150487 5.2793365 10.681881 8.322257 0.6165132 -2.3073885 10.661208 8.662627 9.87762 1.4492197 5.6784263 -3.9848704 2.15569 -1.9715797 0.31882682 3.9285972 4.602866 2.1574688	(13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 13R via a sulfide linkage. It has a role as a human metabolite. It is a dicarboxylic acid, a docosanoid, an organic sulfide, a secondary alcohol and a S-substituted L-cysteine. It is a conjugate acid of a (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-).
30971	-0.7270184 5.856851 -2.709883 1.5693669 -0.8379708 -5.978616 -0.57379067 -2.8251657 6.3777866 3.1246097 1.1018754 -1.8828388 -6.413142 5.8500614 1.5363197 -2.5728304 6.5422535 -5.7562346 -15.803661 8.24098 -3.9525635 -10.12296 -11.08644 1.6685435 -6.9924183 3.0631046 0.62784874 3.5147567 1.0719048 -6.835755 3.759161 -2.9973238 2.9135444 8.878968 11.909201 -1.3829155 -2.304182 9.275111 -1.2764857 0.329721 -7.9092684 3.4399734 -0.83903533 -0.1600253 0.013632702 -3.0983386 3.6928399 -2.8649273 -2.0085294 10.66452 6.1280255 -3.0441103 8.064738 0.58788246 10.032731 5.763789 -2.4192193 8.679789 -5.462748 -0.8857405 8.248633 -4.4710016 1.8205291 9.358812 -4.412455 -0.14631125 3.7275112 9.6443405 -2.249084 -3.7786365 -1.1448523 1.5197886 -9.885871 0.9261681 4.625586 -3.8545516 -6.7539306 6.4074106 5.024118 6.679422 -8.227098 -3.2877557 -4.797816 6.9222884 0.16913173 -7.616799 6.213277 -0.7131026 8.896911 -0.6844572 -1.5700139 -0.44329578 -3.8958201 3.950481 -5.835157 2.9027479 4.634079 1.5846078 2.0579507 -1.6470993 7.5160365 -5.543183 -12.006615 1.0122707 8.393129 2.028645 0.38580215 -0.28629363 -0.90135443 1.6977735 -5.4032717 3.5986907 5.823263 -1.0656292 12.988883 -7.524554 -1.7558781 0.45535573 5.029395 4.494175 3.5856578 1.8047872 -7.5645533 -2.469459 6.3921423 -11.342658 12.937286 2.8296998 -7.966829 9.380942 0.0015033633 4.904167 -9.951688 10.255806 15.682193 -0.06631966 5.234752 -1.074977 8.757976 9.719709 -3.032463 -2.8438518 0.4700794 1.8532363 7.5692186 -2.1632636 -6.90328 10.167434 -9.01362 0.011716746 3.9565241 0.9433989 -8.560713 4.6430855 -0.4373917 0.56023604 13.381301 3.5821595 6.08964 -3.752918 -9.482511 -0.23168036 -9.9403515 -0.9480435 3.2905865 -3.385569 17.375349 7.9235163 -9.337461 -4.605302 2.7349985 4.5568705 6.3039546 0.010250539 -3.5334287 0.03257796 6.350342 10.036039 -2.3240433 -0.42993113 -7.082453 0.7716506 -6.9791718 -1.247129 1.5313185 -1.8864864 -0.78336847 -1.3093588 6.3197374 -0.7948703 5.548574 3.8309376 0.4264722 5.0182047 0.40903255 2.5668302 5.324946 -0.8007513 3.5578551 2.5930316 1.9476728 -5.114508 4.748783 12.227338 3.4336941 0.15205911 2.474484 1.6622357 2.8314493 7.3681526 0.28507292 0.44919637 -2.8563313 -4.3327427 -1.3068763 5.3797455 -0.18310496 1.96857 0.7339594 -2.2326198 -0.16837853 -9.938852 0.22885603 6.3220344 -4.199492 -9.380099 -4.5008783 -1.5665184 4.4069457 2.3687842 1.7472732 1.9805516 2.9084032 5.2104983 -0.80575067 2.3758123 3.0391726 1.7611709 -5.914749 -3.9070432 -0.22469261 -5.357756 -6.9830265 0.091945454 3.8083403 -2.974999 2.5519016 -2.7635608 -4.7770414 -5.9866433 4.602892 3.4537191 -1.197352 8.876107 2.2706213 5.360497 3.1106834 -9.941638 -0.048812255 4.502731 -4.842809 0.564952 -0.0436247 -0.72962034 -0.8909601 -3.6450808 3.7968502 0.5784522 8.830012 1.9825814 3.3465083 -1.5839201 1.877342 2.8097787 12.399388 0.83402616 2.5765207 -0.90075165 0.041660085 3.4004052 -6.481677 -7.097128 -2.051647 6.698642 8.032107 -10.062998 -7.728605 -1.572074 6.6200213 2.3459184 5.4119544 -10.03691 17.416412 -3.9012637 -2.0885863 -15.502743 -1.6833621 -2.5925374 5.489934 2.396118	Spectinomycin hydrochloride hydrate is a hydrate that is the pentahydrate form of spectinomycin hydrochloride. An antibiotic that is active against gram-negative bacteria and used to treat gonorrhea. It has a role as an antimicrobial agent and an antibacterial drug. It is a hydrate and a hydrochloride. It contains a spectinomycin(2+).
11250034	-5.4295573 8.642473 -4.8789477 -3.4801674 1.0969228 -15.476067 -8.976225 2.9404206 -2.6242912 3.450718 12.084087 -15.407504 1.590131 21.03795 10.900579 0.880708 7.590344 0.66450155 -21.601227 9.949324 -5.3782916 -10.534009 0.22683007 -10.464322 0.8964841 0.6503073 -0.009061009 16.16865 -2.9734437 -4.3696995 2.41793 -4.1259413 8.073671 9.142091 0.92521054 4.4672675 2.065542 4.9736376 -1.425982 -5.4776545 -5.1093774 7.2136497 0.8786946 -11.674123 3.059132 -11.534322 13.575002 -8.821892 2.8450549 12.327572 11.703276 -2.0285656 7.2809196 4.997616 -0.08112566 3.8884397 -13.538787 -7.5262218 -6.672387 -2.0054357 -6.1172323 -1.671217 -6.730304 5.4136505 -0.3556198 -4.7131457 4.712153 4.5470576 -1.6805122 6.5431256 4.1390243 0.6502191 0.02399519 4.061727 -1.5785913 -8.328118 -15.299304 19.179598 14.858484 12.518685 2.744718 -8.082227 0.6910025 -2.2496254 0.76167774 -4.0407133 -0.4456522 -7.621291 18.857681 -7.822953 -1.7723523 -10.271473 -1.0218154 0.90380555 1.6271471 2.9037287 4.064792 2.0941436 -8.262074 -1.999133 -0.19841641 -14.039824 -15.998403 -2.7319474 12.391632 5.135324 -1.7605162 -10.795084 3.4180038 0.7502976 -7.9606423 -5.393655 -5.0921617 -3.179505 15.309048 -8.072673 5.0589533 -2.7905376 4.219844 10.28723 6.4630146 0.12306119 -9.389372 -4.4031405 15.679017 -15.054598 10.368598 10.4537325 -7.4794064 5.5032535 6.489561 2.367487 -14.696492 -0.0076842606 19.001284 11.100056 -1.2087419 -4.503177 4.8935094 13.555412 -5.499615 -2.762006 -2.9431438 7.787147 19.607016 -11.823909 -2.4586906 1.0393653 -14.245178 3.1792064 16.649702 -6.168643 -27.260775 5.7439556 -5.3322043 3.418071 13.804155 -0.31386513 -0.903001 -15.306481 -7.8391137 1.1909341 -3.0117903 -5.2449656 14.332776 -6.243425 22.318819 10.4187 -8.53793 -11.787393 -1.678651 3.247951 13.107617 -4.2697005 3.5428882 -5.451119 6.3600216 2.751511 -7.141521 8.345995 7.489713 -0.9404888 -17.292238 -8.0874195 6.314993 -4.61343 -10.038173 2.8279426 0.23043662 1.9482996 5.813973 -3.2858152 1.6697481 1.2650912 -11.7809725 -1.4767404 8.758452 -5.0103073 -2.2457237 -0.082601115 5.1161447 -17.606615 3.9918177 7.514645 3.242255 -0.80680287 -3.4974618 -4.44824 10.215306 5.5105934 -1.4711084 10.588667 1.5428953 -4.903588 5.9890046 4.976616 -1.1556749 7.8909926 -1.1973683 -7.219516 6.799842 -19.159887 -10.642065 -2.0054617 -12.408759 -5.902734 9.6060095 -5.8358674 1.5584491 -7.168566 10.957361 17.327435 6.798301 -4.178925 -7.3796144 0.31351227 -5.5593185 1.849842 -0.20547181 -7.568192 -0.98730016 -12.130444 -9.8287525 -0.06275856 2.2659087 -5.1315513 4.1815033 -1.0646964 -4.819847 -1.0595772 3.7919958 14.631876 4.583411 4.251836 -7.3334618 0.12902719 5.9298344 -11.900643 -0.75282335 -7.9352126 -2.9176247 -10.653542 -9.634258 4.9506035 -15.974095 -0.0007156506 -1.8132126 1.8932571 0.8098829 9.011338 5.475796 -8.06294 0.16101997 17.151886 19.106142 -5.387061 8.449894 10.244275 5.0405135 -1.0451407 -21.226585 -14.461277 -11.524911 14.710551 11.6661215 -11.335032 4.9546223 -1.7484124 15.610154 2.4477406 -1.1716349 0.15394329 17.04178 -2.8934605 4.5885596 -11.335074 6.355289 -6.437853 3.969905 11.981871	Chamaejasmenin D is a biflavonoid that consists of 5-hydroxy-7,4'-dimethoxyflavanone attached to 5,7,4'-trihydroxyflavanone at position C-3. Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has a role as an antifungal agent, an antimitotic and a plant metabolite. It is a biflavonoid, a hydroxyflavanone, a ring assembly and a member of 4'-methoxyflavanones.
91860212	-2.327127 9.6331835 5.842348 -0.01698343 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.9076033 -1.6525576 -7.154688 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.857161 2.2094169 -6.1807647 2.5901735 -1.5200398 4.1068673 10.553971 21.65154 -0.8504306 -6.4560146 11.793383 2.688532 -0.27513072 -14.7793 3.5481262 -2.700586 1.772574 -3.3207421 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.50187683 17.737722 0.6898062 -5.222905 11.170491 -4.583794 -2.5306706 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.128675 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.723725 1.2086354 -8.1484165 -18.997438 14.477347 -2.0348854 2.1492689 -8.80338 -8.832501 -6.049773 2.815163 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.8849634 -6.885982 9.922897 4.7550178 -0.0877838 -4.3583045 11.021787 -0.6258318 -16.698608 -0.21127227 12.198044 5.784292 0.05041644 3.8765006 2.604258 3.9227138 -8.300025 8.10163 6.9527087 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214168 -0.7663039 4.587366 -12.976498 18.285799 26.465326 6.0833225 7.574935 -4.065649 17.140242 16.221905 -10.916314 0.7550254 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721075 -15.527658 3.4320884 12.275757 4.8924313 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.7760358 -9.642931 -0.68687254 7.006269 -2.8649328 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157765 13.696691 -2.9476354 -0.7403698 -13.8894005 2.8463154 -12.124666 -0.41905314 1.3232121 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.742531 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915825 6.8574843 15.635999 7.175483 -1.2477546 -4.081863 0.6887306 -0.17064288 10.499932 2.9981654 -2.367713 -10.28207 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173733 0.50390995 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.6558533 -16.437561 -7.2368507 -5.533235 -3.2487824 -1.6534989 -1.4371341 10.916009 3.7739248 1.395242 -8.576842 -2.7598069 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.8645935 -7.671033 3.9322748 -0.30997437 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.45074916 19.15846 18.623844 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264683 -0.6336344 12.248741 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056293 5.56125 -16.945242 -2.047006 -4.920011 9.9335375 4.5754657	Beta-D-Glcp-(1->2)-alpha-D-Glcp-(1->2)-D-Glcp is a glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->2) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.
46173791	3.949952 12.540448 -3.2850635 0.59721404 0.08469987 -13.798867 0.6828304 8.995166 11.759824 3.5620573 5.15288 -7.7027893 -2.252026 16.834616 2.4567914 -2.1874306 7.693172 -0.31808636 -23.545374 11.832505 -7.7598677 -13.392422 -10.713275 -3.1134214 -8.363642 -0.63797814 -1.1232035 11.006626 -2.046139 -8.073437 0.11302914 0.12667744 4.1216726 8.1810055 13.6536255 3.268488 2.2283123 7.7504253 -4.5530415 -3.8415043 -4.9121256 6.7497573 0.5923531 -7.466908 -6.850457 -0.27761668 4.0558085 -0.09768737 1.964794 5.324039 11.464501 -6.021511 6.1771274 5.5982475 8.354805 -3.7371702 -4.6374254 -3.6496568 -8.726441 -3.0928097 1.8268783 -2.1705675 2.7288208 8.936024 -5.1720657 0.2900238 2.4634013 7.515488 4.202485 -1.5652828 2.4456291 3.7019534 -11.5816145 4.0950294 0.74448377 -3.281937 -13.30428 10.823825 6.5880833 7.1985116 -5.036077 -7.6956496 2.777745 3.6025412 -2.5434232 -2.6359277 10.336234 1.6408504 10.245037 -8.96934 -3.2427945 0.54861873 3.2534537 1.3305717 -6.4524164 2.4270885 8.713039 -0.95613796 2.8825567 -2.4023967 4.141439 -1.5260917 -13.702151 -1.5976462 7.6945086 0.087526105 2.362456 -5.0950174 0.7214467 8.643385 -9.279389 -1.9083014 -0.827115 -1.2573385 12.405375 -3.6418405 -0.037235573 -2.1717358 8.994998 6.3129363 9.246131 0.44111374 -17.595716 -3.3639832 8.420672 -15.1370325 16.421755 6.5978827 -3.4642286 10.984681 6.6090035 3.1537893 -15.378802 11.018702 21.809261 2.8085265 12.109996 2.3391976 11.983556 16.292831 0.14391762 -3.5848176 -2.5965004 6.641487 18.121983 -5.8485184 -3.9683 16.372145 -12.414516 0.71778923 10.506822 2.2038682 -21.956081 -0.1769082 -3.1629477 3.4031062 15.695164 10.423649 8.3830805 -7.6278176 -8.878268 0.9572924 -18.092995 -1.3338599 4.1316414 -8.174391 21.274866 6.9197273 -11.161482 -5.3394814 5.923586 7.2266665 9.687626 -4.6383157 -1.8568572 -4.091558 13.716545 7.18213 4.9928584 7.10248 -3.520493 1.2401655 -6.6961727 -2.1198275 5.6076035 -5.042275 -1.0210868 -1.5065081 1.1443646 -3.7006435 6.9894767 6.1334343 2.585937 -1.0683594 -3.553477 5.9966674 2.4763746 -5.127853 -5.1047397 2.0209582 -3.9174082 -8.278872 5.8434143 10.328439 7.0378957 4.866426 0.76516753 -5.840751 5.6513968 8.28836 5.037203 2.7548683 -3.825824 3.2740111 -2.3736265 4.6598086 0.65183747 5.376072 3.0898156 -4.858353 -5.089117 -9.9821615 -3.9561682 4.007565 -7.026798 -10.180549 -4.4126825 -3.217532 2.5702457 -5.4644647 2.4451113 7.1437106 2.7429094 0.6681517 -5.3696656 -1.4474907 8.312498 -1.8251929 -4.160954 -6.2271023 -0.303494 -6.357788 -5.7873664 -1.3502666 6.48269 -2.864861 2.488916 -2.7256508 -1.0985174 -3.4772086 5.8843355 6.049468 0.58428675 2.627157 0.7829774 6.4984303 0.73741454 -13.256637 -2.6774256 0.75017476 -4.609301 -3.3757553 -5.470516 0.59111774 -1.891187 -3.8349667 3.4443183 -0.22267719 1.6110332 -0.035379846 3.7720506 2.0756462 3.1928914 -3.6812544 12.355143 4.8767953 2.5501318 -6.286495 1.4945585 1.4437618 -1.0613782 -8.087512 -5.509669 3.593843 5.434745 -12.2147665 -3.640854 -3.487049 8.179042 0.6785692 -1.557179 -6.9532533 14.913051 -5.0093794 0.3751564 -10.245415 -2.8362515 0.22865677 1.4590825 6.902748	DTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose is a dTDP-sugar having 2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose(2-).
31265	1.8949536 2.4582646 0.79516405 -2.2273042 -0.121729195 -1.2542826 -2.1472323 1.516742 -2.3307931 1.8480552 3.2493362 -2.86683 1.4672794 -0.81570435 -1.1316174 -2.1063592 1.0429058 1.2279599 -3.5804315 0.24254027 -1.4421399 -0.9189844 0.7896787 -3.1750355 -1.2204528 0.43080652 -0.17254406 2.607436 -2.4674273 -3.0425203 0.22063863 -2.164835 -1.240376 2.5679827 2.456371 1.5303564 -1.0287325 4.1163034 0.45838472 2.650967 -1.0963404 -0.9185064 -0.07169169 -2.0117977 -3.182798 -0.36885184 -0.5243572 1.161263 0.02723433 2.4073508 2.8068044 0.93677115 1.3605826 2.5229144 1.3175751 -1.6510583 1.0650052 -1.6978936 -0.858803 -0.58710116 -0.7672263 -3.760329 0.41952282 4.9315333 1.5787699 0.95571136 0.33358026 -0.9329413 2.1206415 0.50949013 -0.4265703 -0.5229712 -2.6727006 1.582637 -0.75800914 -0.0612659 -1.4034696 2.5418181 0.3122751 0.6672015 -2.059917 -0.4829417 -0.36956686 2.759499 0.8017486 0.007479448 0.91716135 1.4166836 4.6736493 -2.3306248 0.8159335 2.4808736 1.2521034 0.7403266 0.51215655 0.44516414 1.9037024 -0.04922422 2.825409 1.230837 1.0846657 0.4458791 -1.5088968 -0.2215721 -3.827296 1.666926 1.0329458 -1.056949 -0.33751786 3.6835268 -1.3307657 0.4717281 -3.3428006 -0.7698965 -0.2682754 0.77586365 -0.2784326 1.8475109 1.9509637 1.958857 3.415412 0.29610857 -1.4183857 -0.92955595 1.4570754 -4.7087903 2.9450617 3.2869077 1.7890024 3.0823965 4.236284 -1.4653792 -2.5270133 2.9702876 2.9266634 0.59084255 1.1152635 1.9908446 4.881709 1.552519 -2.1667614 0.585433 -1.6157852 1.068989 3.8407428 -5.6308417 -1.5820937 3.066122 -2.3930738 1.7773205 0.34282678 0.60293263 -3.2034225 1.0721661 -1.3278625 0.8075221 2.4958496 3.8557892 5.690016 -1.2594377 -5.140854 0.5898968 -2.521204 -2.5270238 2.2696972 -0.5616068 3.4796646 3.7047288 -3.441595 2.4755442 2.5567267 4.0871396 -0.5786411 1.7784257 -1.0878565 -0.3245573 5.190591 3.0108922 -3.6513767 -4.0936475 1.0337998 0.55261624 -2.178365 1.0818588 2.5988035 1.0034399 -1.3715852 0.95957553 0.7244913 2.3326774 0.43569988 4.6217475 -0.0156042725 -0.10978709 0.49430567 -0.57822746 1.5538914 2.1806011 1.1189154 1.0046287 -2.3503394 -0.7083424 0.678795 2.2604506 -0.35365158 -1.2150286 0.5195862 0.82195467 0.1971568 1.9979482 -2.041786 -0.45788884 2.2290971 -2.9439626 0.9367599 0.6100756 -2.3517487 -1.728794 3.1349795 -0.0859995 -1.2363452 2.4064307 -2.8019269 2.3423045 -6.411653 1.3989369 -1.5365468 0.8513271 -2.0558882 0.77573115 1.4413176 0.81737244 -1.4295781 -3.2144034 0.64779794 1.7923306 4.389231 -0.46945706 -1.548162 -0.40372235 -0.048246488 0.27310565 1.8833046 -0.17636067 0.4749353 -0.3005996 1.813751 -0.3098928 -1.4548293 1.8253186 2.1891847 -0.12672026 -0.7145774 -1.094214 0.8799291 -1.1897548 1.9886763 -1.52132 -1.56172 -1.7654941 1.254103 -1.5420122 -1.6359856 -2.2699554 2.3194523 0.296517 -0.35413438 -1.696164 2.6170409 -0.65597105 -0.8176741 -1.8487688 2.0446239 1.3503656 1.0261707 2.5712914 -1.3139876 -1.2149665 2.7001514 -0.9008388 -2.1966016 -0.1138419 -1.1631155 0.3709214 3.016314 1.8543394 1.7447233 -2.2986922 1.9850125 1.6741738 3.8875628 1.5355208 3.2413118 -0.63801545 1.737395 -3.1929507 1.061334 0.042646095 0.67746747 2.4391842	Ethyl hexanoate is a fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and a hexanoate ester.
71581133	9.808001 26.646341 6.4738026 -13.731592 7.193672 -29.929337 -7.929711 19.191555 -4.6994977 20.36049 26.868053 -22.323988 3.7838902 7.0359616 6.164484 -12.138036 10.790522 8.098446 -44.96415 14.804031 -21.208769 -20.231619 -17.677109 -30.425957 -20.51851 16.034657 6.0885544 30.750723 -13.801907 -20.312136 0.37001783 -7.0234346 0.578416 20.85244 32.12825 16.734316 0.78837895 34.12447 -1.1771241 11.752576 -11.32387 -12.291993 -6.9920025 -9.676057 -30.54329 2.4614084 5.4016147 3.0725 -5.3019304 16.33328 29.891323 6.5218983 20.96074 18.683258 22.300556 -14.199586 1.6429063 -0.86445355 -6.222234 -17.63579 3.4799736 -25.183098 10.112676 32.39204 1.0564581 0.13080016 5.8500147 1.1471505 11.138645 -5.501948 4.21368 4.0098214 -25.60759 14.323751 -2.0797803 6.291869 -20.582134 18.985989 10.107415 8.863541 -15.122248 -9.747519 2.0400066 21.751776 4.99036 -3.2878656 12.239704 7.389137 30.212591 -20.916666 -1.108032 4.9689093 18.27368 0.8101847 -7.680604 -3.057832 14.512298 -2.7469718 10.419687 11.03356 16.162678 12.726186 -18.703997 -3.113342 -12.588653 5.339226 2.2697322 1.3229098 14.233557 32.56201 -23.398123 1.1671746 -25.482359 -7.1664186 13.189547 -1.2797929 -9.884702 10.484577 21.11951 26.2092 34.767773 1.2861145 -25.125706 -0.46877167 20.7362 -44.478428 38.763775 30.802214 -7.5327735 32.620514 27.052574 -10.336375 -22.773432 23.63001 36.757103 -5.046452 13.433352 1.8479508 42.281464 19.599419 -7.37512 -4.196147 7.43499 22.558804 39.028465 -42.491405 -13.11459 39.52173 -34.253086 3.7158742 17.245445 -1.3377428 -33.824554 7.1912284 -13.436896 10.048835 22.290518 32.328037 42.894817 -15.061496 -27.651894 7.2617035 -26.00893 -17.49037 20.446623 -8.689805 33.373226 25.521881 -20.338762 6.5423164 8.845931 21.28106 11.41232 -2.9217536 0.26431927 -4.29513 40.683487 13.32509 -15.18348 -14.827423 2.8627806 0.34475964 -12.507176 -1.5621338 25.721272 6.6653643 -6.5422544 -5.907622 8.936389 8.856282 17.97873 26.429663 2.5625072 -6.824095 -3.3161986 13.34572 8.1119995 4.18876 5.463826 1.0436445 -12.942579 -9.47953 16.104017 16.274942 7.0710206 -6.365535 3.3653893 -7.388198 13.555011 10.779533 -1.5611544 6.3144774 10.144126 -10.176723 4.879136 7.8279147 -8.744217 0.93084943 22.031687 -7.411241 -8.958236 4.246749 -16.186598 13.479437 -39.23136 -3.5485313 -15.432782 0.11582299 -6.0555964 6.6680145 4.126892 14.466161 -11.433976 -11.970705 1.2068706 2.496318 31.941235 -5.9945874 -12.855089 -9.168726 3.232433 -2.951129 1.3757472 -7.935654 12.717564 4.03756 1.0947192 -10.090601 -9.380257 13.850994 24.716215 8.396522 3.1732628 3.2445426 1.534444 1.8175259 15.579704 -26.900705 -16.716213 -10.46196 1.0911124 -17.014841 -7.8517056 -8.251153 11.401006 -2.5398736 14.503947 -5.05945 19.404783 -10.474943 -8.089435 2.0910075 13.418503 1.4568192 18.845524 22.805035 -7.397571 -14.092941 10.386103 -4.63161 -7.3611665 -1.2992089 -12.66704 0.17589992 21.804441 -0.48583427 2.8904111 -11.139765 17.925777 3.978875 21.843796 -1.8058703 20.832947 -5.7939606 8.661232 -21.188019 4.796362 8.713375 9.248145 11.694494	(17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA(4-).
91847170	-1.4374859 6.573245 3.9174402 0.4244218 0.8858209 -17.233475 1.5534585 -0.8578303 10.702007 3.0443606 -1.4710854 -5.0317535 -7.988377 6.8271456 3.8830383 -1.3760723 4.33039 -6.55914 -20.563519 9.076386 -4.3029375 -12.541453 -8.776035 -4.339678 -8.220132 2.6491082 1.5448529 4.2589564 1.7237074 -4.840096 1.367829 -0.6607525 3.2377489 7.3009424 14.560017 0.091272965 -3.840092 7.671244 2.1205711 0.08845439 -10.234194 2.5234985 -1.4097989 1.4761301 -2.6171482 0.8399503 -0.31240767 5.1206374 -0.86525583 17.130165 5.4702725 -2.067902 7.735358 -0.13341254 12.233904 0.7751868 -3.2735438 7.3361526 -2.4381719 -1.3316545 3.473248 -6.4349594 0.569746 4.4495955 -4.510977 -0.6451804 2.7096288 3.9366863 -1.8923613 -7.2836633 1.2831291 4.121378 -6.485106 3.9771228 1.2933872 -4.8644834 -12.36065 9.740384 -1.8004444 1.3637407 -5.9911947 -6.51747 -3.9001155 1.8533571 3.3445852 -0.9163459 8.311898 2.0483537 5.6208835 -3.3015268 -0.5849832 -1.3800513 -0.14386643 1.7876015 -0.33531216 -3.903972 7.4713297 3.097991 -0.16141176 -2.9865088 7.0086927 -0.2802006 -11.253563 -0.23803946 8.493072 3.6431854 0.37788266 2.8496912 1.9986479 2.4855456 -5.6357207 4.9028273 4.486587 -2.5732243 11.979339 -8.028173 -3.7825074 3.5845575 8.819235 6.110908 8.100464 1.9373224 -10.350738 -3.3796158 3.7128315 -15.548106 11.785038 6.478712 -10.620242 6.7340317 -0.5926229 3.5804396 -8.466797 11.338956 18.215624 3.8320508 5.391225 -2.3550231 11.625655 10.810101 -6.3723984 0.8350409 3.8618982 2.678613 18.176285 -4.7064443 -7.28324 12.334851 -10.280868 2.1327953 8.703411 2.8027415 -8.077881 2.8117614 -0.60600805 5.7890415 14.796816 7.421427 15.313517 -4.042283 -14.028403 1.5736194 -6.207472 -0.9722417 4.66756 -1.9992158 23.590239 5.584299 -7.0584645 -0.14801425 6.646129 9.03724 6.680348 -2.5363872 -2.1207194 1.9403056 9.805957 9.034957 -1.9922568 0.2594002 -9.099349 1.5498705 -8.710959 -0.35608757 1.3199137 -3.4308257 3.8826811 -7.6151414 1.7395059 -1.7238688 5.902849 4.4769707 1.7484324 5.302132 0.7221008 7.005145 1.1046791 1.3642669 1.4972541 1.16759 0.96072 -0.87185854 4.4540524 9.887479 4.4425874 -0.96285516 -2.5998867 0.07292616 -0.025442723 6.6830163 2.5356472 -1.2734144 -6.864937 -2.8698628 -4.678679 6.709279 -1.8694532 0.87652063 4.476974 -6.3915105 -1.9369222 -2.265652 -0.049320772 7.927948 -2.702282 -8.650939 -8.032917 1.146948 4.5642705 2.1348348 1.1382021 1.674978 2.8899558 2.6329987 -2.9152212 0.38795137 9.899615 -0.0683036 -10.500328 -4.984873 -4.1482663 -2.8804564 -1.9620059 -0.4558124 7.7063007 2.3104453 0.8035198 -5.95472 -1.6236228 -1.8526735 2.5409093 3.0066757 -5.654485 5.097193 6.671944 7.970671 -0.2638049 -12.345539 -6.3951206 3.2048857 -6.69077 -4.462781 2.3695674 0.264062 1.3505148 -3.4132788 6.7396603 2.9126477 6.6756606 -0.4824998 0.38535154 1.3886657 0.288988 0.17637779 12.398621 13.051079 -0.32364333 -5.665945 5.762554 5.074441 1.5690957 -3.363326 1.101038 -0.8006109 7.9421678 -7.1391478 -5.016153 -4.3313975 9.742974 3.6299512 2.4351676 -4.5761003 14.725154 -0.68930113 3.5771785 -11.207775 -1.2378445 -3.274611 6.4018884 3.5071743	Alpha-D-Galp-(1->6)-beta-D-Manp is a glycosylmannose consisting of alpha-D-galactopyranose and beta-D-mannopyranose joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-galactose and a beta-D-mannose.
124202375	4.8875117 4.442552 2.2588878 -7.215967 -0.7252508 -5.300925 -3.9846122 5.400289 -6.850276 5.29235 8.213175 -6.8684897 3.8771904 -2.2002826 -1.1263057 -6.3376713 1.9393957 4.6256056 -9.26069 0.7800786 -4.3997073 -4.921103 -1.0726572 -11.507161 -3.500475 6.138333 4.029274 9.698549 -5.5976086 -6.8639016 -1.5191293 -5.45877 -1.1339362 5.8225584 8.515409 5.7531986 -1.8437988 10.456162 -0.103649676 7.7977533 -0.9202874 -7.0604796 0.32299635 -1.6539099 -8.22471 2.5686984 -2.0962296 1.5050533 -2.332245 2.9134362 7.257519 3.9435928 4.802245 6.159991 2.6035264 -5.086884 0.056157947 -1.5215636 1.3487753 -2.8297725 -0.23932594 -7.5318522 -0.52580225 9.635876 3.9202783 1.0463305 0.9347694 -0.7394164 5.2204404 -4.819445 3.2131913 -0.6384693 -5.817135 2.544733 -3.1772134 -0.15549806 -3.4050965 4.975248 1.9570913 2.9590359 -5.4149065 -2.4146533 0.0044646338 7.4794216 2.0031028 -0.66530454 -1.273588 2.0509133 8.695092 -4.6387215 2.3852322 6.4562426 5.5028696 -0.056700222 -1.0572553 -0.4852245 0.95974684 -0.7294642 1.9555721 4.7776785 4.473415 2.0631797 -5.05248 -1.6556245 -7.839334 5.556683 0.50298655 -0.57540977 4.0368695 6.745505 -3.9092426 3.3666894 -9.452267 -2.9727366 0.48886693 -0.18502991 -2.0694983 4.7838807 5.1467752 9.039223 11.495735 0.4305963 -1.3759716 -0.8148487 4.240572 -13.812817 7.0292416 9.454573 -0.031166747 6.1327415 9.7723675 -6.7017336 -4.721537 3.7138228 6.1492248 -2.9285457 3.693735 1.0599413 13.113273 1.855247 -3.9137318 1.3478588 1.1484553 5.508377 8.91479 -14.720685 -4.6769676 8.692115 -5.9445553 0.15515932 0.21335456 -0.37606716 -7.413783 1.8796897 -2.1233656 0.80978423 3.3395462 8.353523 13.034341 -1.3120041 -11.342319 4.7977057 -2.4395368 -6.5922165 7.7506676 -0.95460004 3.841904 10.151672 -4.847042 5.8281374 1.8208379 8.687799 -1.3057973 2.924049 -2.3246524 0.59595054 11.577148 4.236677 -8.157295 -9.496687 3.9717715 0.74850583 -5.9856806 0.80486935 6.0521355 3.2536008 -4.7464137 0.86945534 2.3793035 7.638983 3.4295647 11.977423 -0.777168 -1.4074717 -0.13141441 3.273505 4.3906674 4.947978 5.141864 1.4306186 -4.719105 -0.033287182 2.819573 2.9912105 0.35138947 -6.695512 1.836074 -1.0891774 2.369172 -0.08602083 -3.8716884 1.0449814 6.0037427 -8.207504 3.761208 -3.5543177 -5.0113425 -4.960619 6.7797813 -2.3033538 -2.2800362 7.851146 -6.5025563 4.5043373 -15.081911 3.506081 -4.0538125 0.46815425 -5.3855247 5.445757 1.0904309 2.2530117 -3.8957717 -4.626923 1.3801734 -0.33637926 8.484209 -2.7479248 -3.920261 -2.215341 -1.5015025 -2.190521 1.6129119 -3.0335703 1.7106397 3.3068604 0.71224856 0.0119425 -3.9549549 7.13942 6.7419786 0.3084281 -1.397967 1.6369861 0.9951985 -3.4783826 7.764288 -4.684162 -6.358146 -6.1240835 3.2118955 -6.6429157 -1.6158818 -3.7791224 2.778699 2.380058 3.5541317 -4.8587723 7.1846914 -3.1413999 -5.2558565 -2.9124744 3.8260128 4.0703983 -1.0444298 9.268747 -1.7626774 -0.8056967 4.5384583 -4.189228 -7.313918 2.8280368 -3.5886755 -1.9279778 6.7690835 4.4793067 2.196258 -1.5914418 6.112875 5.712611 8.537004 3.2671332 3.6273012 0.059481166 2.1361718 -4.618315 3.8219402 0.99333215 4.768849 4.7559214	15-oxo-EDE(1-) is a polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-EDE. It is an organic molecular entity and an oxo fatty acid anion. It is a conjugate base of a 15-oxoEDE.
54486861	-0.5412666 5.401013 2.1760378 -0.27351105 -0.428091 -14.263747 0.5404359 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335048 -7.376264 6.8167863 3.4703386 0.11451566 4.8330536 -5.8650856 -17.758333 8.219983 -4.079647 -10.964178 -8.237728 -3.4654129 -7.3755827 1.7988268 1.0241811 5.2671566 1.9246157 -3.0225885 2.7396226 -0.99299157 3.0363228 6.694302 13.325782 -0.7765759 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952364 2.3502762 -0.67497087 1.5146809 -1.5699369 0.10014409 0.39666212 4.5018044 -1.9016188 15.414293 5.0712247 -2.9604726 7.0861135 0.22778574 10.022839 1.1750826 -3.0089846 7.777829 -2.6367712 -1.1115576 3.4116182 -6.357154 0.16432613 4.996045 -3.8729384 -1.7793304 2.9170115 3.8652372 -1.1532451 -6.9385023 0.2761819 3.2820728 -5.74551 3.303668 1.6769509 -5.1550107 -11.5618305 9.177495 0.14846963 0.98677653 -5.8509264 -5.845757 -3.2314641 1.7705346 2.8349094 -1.703927 6.72294 1.0605913 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.79756767 1.1505305 -1.8160192 -3.201917 5.727886 1.83897 -0.18520994 -3.3552313 6.6668367 -1.0396099 -9.955624 -0.8123578 9.087671 3.437172 -0.9154456 1.8997759 1.2058558 2.5961125 -5.328588 4.320577 4.4402523 -1.588664 12.001199 -7.656433 -3.7024076 3.8020866 8.330018 5.4156423 6.8072605 2.124624 -8.801074 -3.5976233 4.2130747 -14.001405 10.092952 6.27787 -10.238258 5.2891355 -1.4398397 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946516 10.015042 -5.3307385 0.603624 3.3390121 2.5110633 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.264697 2.156281 -0.113364644 4.6722903 13.991565 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.616837 -0.45595405 3.0260868 -1.6807263 20.497828 5.0868115 -7.1629133 -1.3658766 5.8895893 8.266325 5.8334947 -2.1897256 -2.2215672 1.3541539 8.050971 7.976346 -2.394207 0.445884 -8.412935 1.2269809 -8.281725 -0.0415096 0.973337 -2.6934457 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.9580412 4.874256 0.2977135 6.3661575 1.5044874 1.233397 1.5821553 1.1576041 1.4895543 0.009337017 4.2301254 9.445969 4.5205555 -0.32026294 -1.6298763 0.15865262 0.031869125 6.067811 2.2066548 -1.6321406 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.28914225 0.018240072 2.7114751 -5.6156077 -1.0715353 -2.6662428 -0.511101 7.2859707 -2.2033134 -7.7584596 -6.551376 1.8627273 3.6862774 1.2904809 1.3951467 1.310062 2.6919453 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.4018717 -3.6738205 -2.2958236 -1.8177826 0.2472216 6.9155107 2.0941486 1.0049824 -4.1320863 -1.8529093 -2.3237858 2.428402 2.3124208 -5.580207 4.7987785 5.146044 6.4511976 0.41060445 -11.20477 -4.998458 3.5316172 -6.3629084 -4.0652924 2.0251515 0.021512847 0.7446603 -3.2730854 5.152135 2.7190125 6.547726 0.13080625 0.9979304 0.5940475 -0.19151601 0.29277378 11.654606 10.529102 0.02047409 -5.2062483 3.9324453 4.8011913 1.0244032 -3.1845365 1.3031197 0.34256095 6.616689 -7.392769 -5.4024096 -4.20241 8.56161 2.997042 1.861571 -4.7428527 13.633677 -0.8220173 2.6260965 -11.273514 -0.8736186 -3.797534 5.5342727 2.739456	Beta-D-Galp-(1->3)-beta-D-Xylp is a glycosylxylose consisting of a beta-D-galactopyranose residue and a beta-D-xylopyranose residue joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and a beta-D-xylose.
24477	-0.04998243 -0.0072489977 0.43765864 0.18805805 -1.0325773 -2.2545242 0.13693163 1.1974497 -0.026348874 1.9371969 4.0813527 -1.431882 -0.30176556 0.5617287 2.0363343 -2.8733056 -1.6031777 -0.2859202 -3.564695 1.7915947 -3.4293766 -0.7796447 -1.1671365 -0.60814464 -0.6806707 -0.55122083 -0.1336017 -0.034629263 -1.8100357 -1.0113589 -1.9084173 -1.3684527 -0.414129 1.9241302 0.991168 0.5608652 -0.4927393 0.6820997 -0.27634192 -0.010489792 -0.8350581 -1.3177207 0.2118909 1.5282102 -0.787181 1.4791284 2.4955223 -1.2304356 -3.3418276 0.28493154 2.949904 -0.07284458 2.1483521 2.0701394 -0.12550732 1.436788 -1.6187003 0.0033443868 -1.2748623 -0.37329957 1.7732702 0.32083765 -0.28241068 -1.4564596 -1.2549595 0.634907 0.81281954 0.689439 0.08437528 -0.8425057 0.750556 -1.1541691 -1.8407081 -0.66439533 -1.7264173 -1.2003661 -1.9920554 0.6422177 2.2785528 1.5541378 0.9357918 -1.9513472 -2.0067415 0.76900226 -0.801823 -1.0689076 -1.5367423 2.049415 1.0977542 1.2095613 0.590273 -0.4602546 -2.867209 0.22770247 -0.7916891 1.2925997 4.0628076 -1.2973245 -0.124405265 0.5720118 -0.9912852 0.19720446 -1.4924967 0.83065623 -0.2692124 -0.7369586 -0.5677508 -0.8095693 0.9624548 0.9055086 -4.5878396 0.603518 1.2194996 -1.2681562 0.73705274 1.8967824 -0.049680293 -1.5126332 -1.3279141 2.3114648 3.1038105 -1.6788703 -2.100523 -2.003906 0.40403804 -0.56357116 2.1037495 -0.23980746 0.9047978 1.0638115 0.31925997 -1.3445812 -0.05452259 0.18063094 -0.0055333376 -1.0641125 3.5275154 -1.9258758 0.5651503 0.40288812 -1.4683225 0.5926957 1.0566627 -0.11250159 3.2351882 1.5837541 -1.6912329 2.068637 1.8678378 -0.8701138 1.2496643 -1.3007245 -0.44285187 -2.1864436 0.28362274 -0.014030568 1.1418207 -1.4033204 -0.46023786 0.8500666 0.20930915 -0.057465725 -2.015265 2.2937946 0.9792897 -2.2900326 2.1070263 0.35483313 -2.0312662 0.20561308 2.2736726 0.25596675 0.70287913 -0.2927678 0.92291504 0.74452126 2.339463 2.41182 1.2701713 -0.2119413 -0.29873893 2.360628 -1.012866 0.21541658 -0.95011497 0.5517889 -0.54174495 0.9713056 1.4016083 -0.086560234 1.8208871 2.9308386 0.6166173 1.3516893 -2.1047738 -0.63643605 2.750984 0.06901802 -0.36035508 -0.30266914 -0.65993196 -2.85626 3.318718 3.3087487 0.25629255 0.037143543 0.017675353 0.33186433 1.6731368 2.4746904 -2.4715552 1.1505696 -0.32615393 1.0981023 2.1517103 -0.7763879 0.112417534 0.27029526 -1.2169539 0.57723486 0.08983603 -2.419026 -1.0388522 1.2478675 -0.7642803 -2.4044595 1.3046695 -0.19189236 1.384142 -0.32290366 0.8244628 2.5976567 -0.1681053 2.6956792 0.06522667 -0.8832082 0.13446218 -0.1995349 -0.44091237 -0.7773178 2.290131 -2.74076 -1.6520786 -0.24828705 0.050021693 1.2502767 2.404028 -0.1566673 -1.3184114 0.28779 -0.087521866 1.4480314 2.3422706 0.90975314 -1.5293663 -0.3555192 -0.39566094 -1.7590482 1.0833888 -0.1039054 1.2143934 -0.25567135 1.2647709 1.2461947 -0.6464755 -1.3326421 -0.087970465 1.8092955 1.4687304 2.1647344 1.6184316 -0.45478523 1.9953185 4.339343 2.9804728 -0.33109313 3.603325 0.022979353 0.9845259 -0.9858173 0.118608624 -2.2472613 -3.0668616 0.84446144 4.767723 -2.1247358 1.1329266 -0.4640801 1.4457513 1.4428463 4.5619116 -1.3446139 2.3779917 -1.6356137 0.054382145 -1.137415 -1.4639051 1.2932966 4.0900884 -1.0191066	Sodium thiosulfate is an inorganic sodium salt composed of sodium and thiosulfate ions in a 2:1 ratio. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a thiosulfate(2-).
92953	-1.250526 4.1317096 -0.20256448 -4.4341307 1.2797736 -5.970431 -3.0180576 3.0420852 -3.9238412 1.2279382 2.678244 -3.554437 0.49420708 0.15051323 0.2580403 -2.218759 0.692762 0.17411166 -5.750168 3.399256 -4.4249105 -3.0455878 -1.8965657 -4.9414234 -0.2031391 0.7974291 0.99040127 2.7318482 -2.0646908 -4.644148 -1.0538137 -2.5978937 1.5994828 2.531082 0.31443325 3.444849 0.72965145 2.7960465 0.6923378 4.2867064 -2.8499675 0.6027303 1.1380326 -1.2355605 -5.5672235 -1.2344431 2.1821432 0.39037308 -2.1682096 3.6589253 3.911054 1.7767156 0.7249394 2.6526635 0.64951396 -0.7829374 1.1274465 -1.2865968 -2.049261 -1.2662582 -0.83273166 -0.64635825 3.3114512 2.4016666 -2.8807805 3.5571067 0.8081869 0.7108847 -0.34921008 1.958094 0.076572806 3.9509249 -3.7967584 0.67285025 -2.1076665 -0.68391454 -2.3426123 1.78354 0.97086465 5.02485 -2.6325743 -2.896417 -0.38133204 2.545774 0.95823205 -2.0075812 0.8560773 0.8739517 4.5088367 0.005053371 -0.38232207 -2.2550411 -1.1977228 2.9927275 -0.41506517 0.5704505 -0.26527897 -0.72746867 -5.063807 0.5366791 0.10545541 0.5884626 -3.127562 -2.9704542 1.3259424 -1.0811305 -0.53234804 -1.9627885 0.51938045 2.5954652 -2.7759025 -3.9304352 -4.0564804 -0.2217371 2.3668022 -2.7970471 3.0565944 2.7598848 0.67765605 3.71776 0.63493836 -0.35139656 -4.0733657 -0.65057874 4.712113 -4.5424395 4.6591983 6.2621164 0.5550003 0.64005107 6.1311646 1.0590422 -4.359006 4.0418744 4.292209 0.6176343 -2.9047847 -2.8089423 5.313979 0.8088794 -0.6036992 -0.48293108 1.0842824 4.2986856 7.9489846 -6.685948 -1.3899374 2.9292274 -4.9265647 1.5348406 5.7205176 -2.9606404 -5.3046074 1.3816416 -1.7947357 0.81236356 4.881409 1.2435856 3.4273405 -4.1515365 -4.6612797 -0.42235738 -3.2875214 -3.820661 2.3252442 -3.805229 8.994512 2.6242783 -2.7592728 -1.1760607 -1.0878618 0.87968665 3.851223 0.09474458 1.4727049 -3.4998126 7.198684 3.122672 -7.6420665 -5.85627 6.3391633 -1.3162968 -4.558481 1.3218248 4.828021 2.9967718 -3.7244077 1.3939611 0.10173389 1.8798976 6.8352213 1.6478598 0.970088 -3.8441694 -3.4705586 -0.16555226 1.8830416 2.4700603 0.6335628 -1.7397614 -2.8300695 -5.6103907 1.2223978 2.9104583 -0.3981173 -0.8660447 2.616653 0.7972373 3.7073681 3.2586594 0.27876288 3.043629 0.996451 0.043855444 3.3910723 1.9433346 -5.8130546 -0.029814698 1.5391022 -1.0025892 0.938031 -1.5216756 -4.278277 0.6851798 -6.8680367 0.5975336 1.2115549 0.5773617 -2.7589784 0.45291474 0.46095058 4.406577 -2.701674 -1.692893 -0.28209418 1.6906885 0.8896649 0.24152869 -0.35221705 0.6041415 1.1824932 -1.0744102 -1.5341573 0.2949149 0.85261947 -3.8324919 0.82397735 -1.0082142 -3.7858438 2.006047 3.6741798 4.144953 0.42313033 0.3840804 -2.9372034 -0.3770918 4.8514304 -3.44478 1.2535522 -3.1547928 -0.17395522 -3.5710013 -2.5984495 0.9768269 -1.2170888 -1.2804618 1.0786247 1.7214656 2.7659216 0.15302569 -0.6705718 0.6039807 2.3303509 5.0006638 6.876983 -2.2589552 -0.054565758 1.8142563 -1.9206302 -0.36902034 -4.462199 -3.4913733 -1.578047 3.4289181 4.30745 -1.4460394 3.1390586 0.7079264 3.1412437 -1.4872537 6.09019 -1.2584608 4.260527 -2.0391939 -0.12786618 -4.0452867 1.123659 -0.043935947 1.8424761 3.0154772	Gly-Phe is a dipeptide formed from glycine and L-phenylalanine residues. It has a role as a metabolite. It is an enantiomer of a Gly-Phe zwitterion.
91752	2.3920445 3.3796535 0.48310557 -1.9152688 -1.1362984 -1.6009868 -1.7401762 -0.6405745 -4.2138023 2.781878 5.508965 -5.8261223 2.8660667 2.5085223 -0.12280547 -2.4400744 -0.20698991 -1.5954998 -5.49497 3.382106 -4.3831887 -1.6099905 -1.6794538 -3.7023902 -4.041215 0.87750465 -0.6053949 6.052142 -2.7985032 -4.475008 -0.14902598 -2.6809902 -3.9152353 5.366471 6.1125994 1.6701815 -2.1847467 3.3322718 0.3810536 1.2737226 -0.7945344 -0.879948 -0.5824542 -1.7171522 -4.377036 -1.9281167 2.3914652 -1.1626056 0.6307445 2.3105607 5.4417014 -0.2892698 1.1978389 3.5541615 2.281218 -1.8080347 2.246689 -1.6386515 -3.0510874 -2.8318799 -1.7613134 -6.2846627 2.2353559 9.519365 0.03789243 1.4454386 1.6854736 0.3317101 -0.08883457 0.57645035 -1.9885554 1.7218595 -4.75502 -0.56232566 -0.29859787 0.7584412 -2.9138832 3.4180233 0.1443142 2.256619 -1.6786243 2.7842305 -0.4409474 4.108247 0.47090814 -1.900034 1.1676346 -0.44546542 6.94355 -1.8965638 -1.3298458 1.13327 0.8228504 0.25187245 -1.1923723 3.4260898 1.7273571 1.1936818 1.7463918 1.0998169 1.3663474 1.1882702 -1.0999602 1.034511 -2.6968262 -0.27650273 0.53704375 -0.40731877 -2.1099172 5.5068545 -2.306117 -3.4146132 -5.557822 -0.60799485 -0.67809975 1.6210451 -0.4346091 2.333902 2.776878 2.3313756 2.6761966 0.9008005 -2.6140497 1.0933397 2.3719637 -4.969115 6.474494 4.18674 1.3448031 2.6782975 6.9282517 -1.5096265 -4.8645844 4.676518 2.2199695 -0.16907482 1.2715844 2.3856447 4.955 1.7010903 -1.6659818 0.48501626 -3.4019768 1.2027487 4.500836 -5.6544037 -0.9257216 3.8556657 -1.8445817 1.9813808 -1.1498749 -0.3670684 -6.762653 2.0120382 -0.05181689 -1.1507355 -0.18186459 4.7252846 4.0494237 -3.2044969 -4.231908 0.5808802 -3.6685505 -3.3419771 1.164624 -1.3338829 4.980062 4.6546755 -4.428316 0.75016844 0.25174075 6.028906 0.043040443 2.3650804 -2.4339416 -1.830303 5.8671393 4.149445 -2.1327233 -5.5777407 0.8825399 1.8791237 -1.3711677 0.40203613 3.348469 1.1707048 -2.4429414 1.2469301 1.40783 2.9435537 1.0524014 5.301279 0.14613768 -2.7616415 1.9022559 -0.890772 1.6355742 0.54763854 0.7174867 0.5615007 -0.5641433 -1.5926667 2.0292192 4.3495483 -0.25690913 0.8269648 0.75791514 -1.0908978 2.2355306 2.000756 -1.0026276 -1.369968 1.3078197 -0.25812405 0.43803406 3.4779217 -1.8949429 0.7065252 2.374108 0.73876286 -1.9326066 -1.0890876 -1.683348 1.5625502 -7.460148 0.86373794 -1.6025718 -0.076439075 -1.828097 1.2569057 3.164863 3.1657803 -0.99682194 -3.4926322 2.9815564 1.3091096 3.773549 -1.1096424 -0.47805515 -0.6029198 -0.62954247 1.6527683 4.2849855 -1.2085317 0.576967 -0.46239886 1.5572536 -2.20263 -2.6678731 -0.49306932 1.6738545 0.21953726 1.479805 -1.2479515 0.6722612 -0.42609075 0.8245525 -0.53947437 -1.5534439 -0.5223617 1.7281203 0.5691782 -4.694504 -1.9586569 3.5933146 1.3175026 2.497656 -0.70340496 4.3635097 0.4613729 1.0115128 -3.6494973 2.0970616 -0.60071385 3.7016196 -0.613076 1.288188 -0.9474611 2.8369775 -2.9101427 -1.2949051 -0.599168 -2.5937471 4.0194163 4.1752114 1.6508199 1.0908387 -1.0896842 1.4133294 0.7247385 5.011252 2.2054062 2.7332742 -4.460144 1.1288047 -4.167333 -2.471882 1.9548513 -1.2964753 2.1372454	Cadusafos is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a nematicide and an agrochemical.
1797	-0.4215614 3.5638263 -0.17951246 -2.8594503 4.698447 -4.3758187 -5.173033 4.6299596 -4.1805134 1.7190744 3.3637733 -6.8104534 1.2293537 3.4646974 1.2855366 -1.8456 0.86170965 3.9748554 -9.554499 1.9900012 -5.183789 -3.162693 -0.22951001 -9.821683 -0.86686206 3.3383315 -1.1295495 8.020947 -5.2894588 -3.745216 -0.43208486 -2.2191694 1.8603163 3.4601579 2.770284 4.098244 -2.1636717 9.183924 -2.4167166 2.9464478 -1.5526749 -3.526567 0.0697394 -3.2174082 -4.7184024 -1.9183332 2.608263 0.71934485 0.8831409 5.1677246 4.384452 1.7061062 4.6030345 3.4150398 -0.06982678 -5.4028106 -0.20186949 -4.685674 -2.1676018 -3.2683969 -3.8804536 -3.7255478 0.852165 6.0655355 2.6876059 1.1798894 -2.2576091 -1.6246818 1.1138501 1.1310565 0.03636338 0.58867395 -2.967325 2.5882664 -2.3231947 0.19806522 -3.0948787 6.1921964 4.0413585 5.9551926 -1.4147424 -1.080841 0.90049404 3.7593923 -0.74808455 0.061708413 3.4220402 0.48219973 9.804545 -3.2889338 -0.44078574 2.2537348 0.9487637 -1.0396832 0.72008276 -0.47060788 0.08774453 -0.77079386 -0.6068419 4.258914 0.4327349 1.4362503 -5.1492844 -1.6679561 -0.86967367 2.5025213 4.352958 -3.4701114 1.7148176 6.5525675 -2.5822473 -0.98648083 -6.775461 -0.8973804 5.248174 -3.8725874 3.3764389 1.8699046 3.563037 8.425384 6.9686427 1.0340643 -7.820761 -0.03468614 5.5432935 -10.810867 6.380315 7.1999893 1.6462723 5.2219 10.542492 -4.7932777 -5.449565 4.1420546 7.957009 1.7763352 0.34963453 -1.7793864 7.5450883 5.0903497 -6.2579856 0.6664364 0.17454982 4.597677 10.05478 -10.16691 -3.3632927 6.243936 -8.876946 3.9426775 6.5498095 0.23893665 -9.101029 1.3343486 -4.3813577 2.3003802 6.92064 4.800402 7.985301 -4.8259053 -4.8543425 1.3405565 -5.1312146 -6.6242523 7.7618613 -2.9038482 5.932557 6.148729 -2.8396096 1.9859282 1.0922936 3.8977401 2.7331982 -2.0142498 1.1573498 -2.8587925 7.214539 2.1683753 -8.210889 -7.4794154 5.801716 0.19070314 -3.754773 -2.2306206 7.779812 1.263356 -3.8083868 2.3890624 1.5144284 3.9718506 6.768019 4.926044 -2.326943 -0.5843322 -4.143841 0.69446605 0.86383885 3.0836859 1.455823 -0.7928699 -2.7001557 -7.3007364 3.4963562 1.6756463 -0.20057896 -2.2764013 -1.0267962 -0.25652134 2.4329097 2.2290385 -4.5608726 3.9948175 3.6981344 -4.9904065 3.7332084 0.80725324 -4.933332 1.0637295 1.6067215 -3.4761653 -0.038418435 -1.7754152 -5.709462 0.19653684 -13.497943 0.27845708 -0.16166472 -2.8813004 -0.89590126 0.32462776 -0.3706233 4.7755556 -1.2674807 -3.6433225 -1.6017606 1.1937037 6.382704 0.6410154 -0.009987846 1.1851308 1.8288839 -4.2757416 0.52283067 -1.2519982 2.3813686 -0.5347226 3.9089437 -0.198603 -2.4509232 5.719917 3.5612004 2.2357943 1.7832651 0.7823654 -3.64747 -1.633071 4.3013353 -9.255219 -1.808528 -5.8131313 1.2171884 -4.074203 -4.207019 -0.833091 0.14622702 -0.32875222 0.52527076 -2.4899204 3.4411354 0.5463548 -1.4983988 -2.3483138 1.4460071 5.236279 7.26706 2.5091066 0.51893747 -0.8749606 3.0057359 -2.8342803 -4.339841 -7.520565 -5.7584777 1.2747837 7.0023046 -2.2466636 3.7868903 -0.5930845 6.09639 0.9156192 4.835552 2.8653755 7.340656 -2.0112147 3.9247594 -4.852386 2.4101787 0.41214424 2.0476534 5.2827578	5-nonyloxytryptamine is a tryptamine derivative that consists of serotonin bearing an additional O-nonyl substituent. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold). It has a role as a serotonergic agonist. It is a member of tryptamines, a primary amino compound and an aromatic ether. It derives from a serotonin. It is a conjugate base of a 5-nonyloxytryptaminium(1+).
56927768	-0.8097439 2.6905725 -0.03142914 -5.013618 0.19398634 -7.1656275 -3.6866324 2.163804 -5.0996633 4.985088 5.6315117 -5.982999 2.3729312 -2.6046956 1.0253992 -3.9620397 1.6651577 -1.3632338 -8.550794 5.2259617 -5.943299 -3.8789246 -3.6345067 -8.061575 -2.8510988 1.1978784 3.2485638 5.6483126 -5.2863584 -7.3945236 -1.32628 -2.6170769 -0.036874816 5.855832 1.7767584 4.514379 -0.66196465 6.2129917 0.1343132 7.0152884 -2.637121 0.8289356 -2.399042 -0.121432185 -4.27466 -3.9522543 2.8831015 -1.8434815 -3.0046988 4.9088545 7.2457256 2.3865485 3.181355 4.2667103 5.145803 -1.109226 -0.014281119 -0.77466804 -2.3215723 -1.2400652 1.4622706 -4.5604515 3.882283 5.1491065 -2.2825232 3.110103 2.8954396 0.626533 1.5477588 2.7355134 0.26434293 3.072331 -7.8398876 1.6770624 -3.5011365 -1.0047663 -6.457169 1.0646548 1.7756877 5.759393 -4.857954 -4.521312 -2.1865304 5.4237294 2.6029136 -2.742493 0.9882363 2.6633215 6.9625006 0.3469094 -1.8804576 0.71218896 -0.47045535 5.6436024 -0.22043361 0.25919008 2.1883402 -1.9258542 -0.012969196 1.9734719 1.5791466 1.2920512 -4.584082 -3.0661705 1.3381228 -1.0629519 0.6813726 -2.746751 0.404238 6.671788 -3.2822926 -2.419373 -8.401995 0.7329155 2.3868196 -2.4183474 1.6963269 3.1804578 1.1871585 4.4418173 4.0205784 -2.2158442 -2.2705712 -1.3114265 5.174507 -7.9576535 8.289045 6.404694 1.5621018 6.1509666 8.25082 0.0850456 -6.019164 9.370235 4.6804395 -2.539787 -2.5526083 -2.2762706 7.637645 2.551154 -3.3055322 -2.4840684 0.33331284 4.709876 9.841729 -9.266533 -0.96847314 5.1640368 -7.607284 0.7790276 2.7271128 -0.6367543 -4.149816 3.5312428 0.098651014 -0.38007867 5.459962 3.4734006 6.852289 -4.4593306 -8.503608 -1.3770254 -4.9420357 -3.8913958 6.077004 -4.53664 10.26668 6.295897 -6.338322 -1.5207402 -0.30759394 3.675613 3.1169353 1.534789 -0.79526556 -3.179402 10.304361 8.276925 -7.9943924 -8.529041 5.9797554 -0.52355975 -2.3846457 1.7303783 4.3314753 2.0556407 -3.8460376 1.5085963 2.2113583 3.1140625 5.845723 2.351469 1.0245063 -1.6657231 -4.006634 0.0793543 4.808106 2.1139045 1.6655605 -0.8117997 -4.901876 -5.984434 3.0723767 7.009698 -1.4756337 -2.8051293 2.8745475 2.3768637 3.7310727 4.3041587 -0.91923547 1.0403373 2.9932945 -1.9028745 3.8653362 4.80549 -6.5261626 1.1433026 2.2746596 -1.1377437 1.4064376 0.54369354 -4.3325458 0.49610788 -10.219433 1.8814502 1.441267 1.5407146 -3.7173226 2.055968 0.7930206 3.278532 -4.7626076 -3.1838808 0.35347202 2.208395 0.69803995 -0.33037373 -1.8980561 0.15468152 5.199829 -1.2242649 0.18486114 -1.6338052 0.62554246 -3.0105057 2.2750638 -2.6199255 -4.748023 4.36028 5.4175644 4.0609593 2.5918105 1.2553694 -4.3777046 1.1492908 3.7128735 -4.8346972 1.119348 -2.5256045 0.36065853 -5.3052235 -3.5822299 -1.6696205 -0.7777058 -0.4140401 -0.10355739 4.778715 5.2704806 0.334769 -1.9306225 -2.5778384 4.2364984 4.559518 6.7662554 -4.900593 -0.5824908 2.0069327 -0.8662372 0.38784942 -7.2572727 -1.3244593 -5.2729626 3.3485065 7.173011 -1.2996286 3.7423453 0.19760579 4.08201 -0.5874203 8.616618 -1.2263447 5.6348877 -2.6707692 -0.2349593 -6.745457 0.23038074 2.21112 3.8229654 5.066082	N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-cysteinamide is a monocarboxylic acid amide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is a member of furans, an oxime O-ether, a monocarboxylic acid amide and a L-cysteine derivative.
5459783	7.1258974 7.0001426 -0.8862882 -1.8107154 -5.585465 -2.7617152 -3.6969695 -1.5861622 -0.53598607 7.612516 7.948751 -5.1563077 -1.2807555 9.02201 0.34112662 0.8259549 15.121089 -1.586261 -7.1610622 5.041895 -2.5775642 -8.210753 -8.342383 0.2883321 -7.5687504 1.0945277 0.9682561 12.321028 0.29160714 -3.2984483 1.8845538 1.3875164 -1.5968153 6.3698244 10.504395 -1.4083917 -0.35087535 4.348022 -2.6628501 0.11129334 -6.615834 2.7839737 12.668456 -2.2917616 -2.2322264 -1.1710136 1.0600783 -1.9811608 -4.5466223 1.5496646 7.2363987 -3.6909506 2.2916749 1.6024119 1.4052267 10.177201 -1.5539064 7.897967 -1.0912472 -0.0216185 6.974598 -5.446191 -3.8834398 13.013949 -3.6381986 -1.3543153 3.241669 3.4103808 4.2140937 -4.553859 -3.1402483 1.8346168 -6.536851 -2.4732537 3.956399 -3.2419071 -0.7450603 9.811578 4.2855306 5.570558 -4.855423 -2.8383389 -1.3836657 8.390677 2.8824408 -6.036436 1.2645148 -4.669883 9.506808 -3.0378268 3.6235058 0.08579719 -4.822586 3.8406265 -4.3519077 4.1535034 -0.08108856 0.45241305 -5.764378 -2.495836 4.847147 -8.949141 -7.409419 0.39970377 4.3431954 5.516161 -6.485738 -6.9110107 -3.3793297 7.888418 -5.7373405 4.1838365 3.7486274 -0.18150225 6.658385 -6.194188 -0.94967103 -1.9320602 6.594033 6.5173197 0.6458617 3.4739742 -3.2448542 -3.2030993 7.818001 -8.908453 7.5582814 1.6830164 -2.3013775 5.928944 -0.32255328 1.1991528 -11.07948 2.6306076 9.2841625 2.9243197 4.040837 2.091534 9.799709 6.537267 -2.977919 -1.06114 1.9645554 5.0511494 1.1602492 -6.050544 -7.037951 6.683185 -3.6585667 -0.60647726 -5.8332577 0.98372173 -5.544575 2.481012 6.205062 -1.300674 4.438453 4.3269696 5.416345 -3.859786 -5.509538 2.213685 -3.8378687 -2.0774624 -9.97787 -1.2371173 9.658266 2.753738 -4.4920197 -4.7052126 -2.2019415 4.0479655 2.1251523 -1.3314478 -2.6723974 -2.4481096 -0.13214156 4.709629 -1.1589065 3.3361907 -2.9969926 2.7861593 -5.9413857 0.9171121 5.1761894 -0.69426054 -5.130257 -0.15166001 2.9346147 0.6349234 8.431539 4.9513435 5.1728716 -6.096982 1.3822808 2.1910174 7.903309 -1.4180464 3.1602464 3.5202963 2.0207381 2.5496552 4.2701297 7.8228 3.226538 2.281143 5.1415596 0.13069993 3.549549 6.0686035 1.2786752 -0.2628606 -4.0945377 -6.979749 5.0842013 0.006340824 0.34751737 -6.018258 2.1722245 3.6341646 4.6655273 -1.7666678 -4.5634985 0.11368036 -1.5582573 -6.1945243 -3.5174568 0.8169432 -0.9409832 6.6210546 -1.6484638 -0.14671087 3.2141762 -2.595432 1.8126667 4.69919 2.024329 -0.89666045 -2.9070234 -9.473436 -3.7081585 -1.0054747 -5.3379774 1.3898873 -6.138151 -3.4593608 -1.2699331 5.4677997 -3.5261111 -3.7846973 2.8448532 1.4897687 -2.0898077 2.531593 1.5707717 7.739629 6.072339 -5.4450626 1.9054252 -0.94758475 -7.856276 -0.02290596 -4.5904684 -2.4104033 -6.0318494 -4.316776 4.06581 -1.1535767 5.6854506 -2.2672665 -1.7423537 0.5419239 -2.4331844 8.240143 4.230825 -1.0465752 -2.4375503 1.9725311 -3.058076 -5.064781 -11.3457155 -3.5528657 -2.7829409 0.030608654 -1.6518509 -5.661382 -9.228088 -1.5613774 7.3630557 2.7004735 4.4005055 -3.7838137 11.216795 5.26789 -3.3471546 -10.2641325 1.5969561 -4.510777 1.9868199 7.0901127	Gibberellin A12 aldehyde is a C20-gibberellin that is gibberellin A12 in which the carboxy group at position 10 has been reduced to the corresponding aldehyde. It is a C20-gibberellin and an aldehyde. It derives from a gibberellin A12. It is a conjugate acid of a gibberellin A12 aldehyde(1-).
135527502	1.233848 5.4860344 -0.4175348 -3.5879593 -2.3246083 -8.374868 -5.105068 2.7020278 -4.3101707 4.0105286 6.140144 -4.654029 3.212397 1.7846819 2.5218427 -3.390656 3.6336029 0.35880783 -8.013637 3.7797387 -2.3429816 -3.990001 -0.14701457 -7.1972 -2.5669541 -0.57828045 3.0690558 6.7529078 -2.7508626 -5.5879774 -3.4118695 -1.2615796 1.5392177 3.054013 3.5703256 5.524365 2.5741048 2.057708 1.8669076 4.378709 -1.9039938 1.2921752 0.8632571 -2.431775 -2.142987 1.7219383 2.5890472 -1.7932858 -2.93512 -0.31324098 6.3901367 1.536679 0.7501252 3.666901 -0.19030431 -0.22916254 -3.1682668 -1.8283634 -0.9649598 -0.802606 1.3853298 -1.2651842 -1.3220279 1.5858288 -2.6798842 3.6994498 1.8999205 2.0245142 1.3615437 -0.5332444 4.1640234 2.821504 -4.9809027 -0.7993863 -3.212597 -2.2911236 -6.107591 3.482377 4.29802 5.7449083 -0.6546917 -3.7124972 -0.006621808 2.9276307 0.35328108 -2.716827 -3.6931255 -0.48907146 3.645999 -0.38205984 -0.15728503 -2.584036 1.6285926 2.442203 -0.8395393 0.3282147 1.0863024 -2.649087 -6.117819 -0.14664128 1.1528423 -3.0907545 -4.6163983 -3.2313082 0.91014755 0.66981924 -1.719912 -1.615763 1.9094455 1.065344 -0.03089875 -1.5643634 -5.2575555 -3.4525974 2.8892043 -2.046165 0.23221476 3.8337271 1.8847507 5.6382523 3.0298197 -2.3712986 0.1860805 -1.8061781 4.262737 -5.053232 4.455648 5.3569 -1.5094266 1.1068625 3.0225408 -0.273994 -6.8655453 2.4900343 5.45626 1.9633274 -1.6868746 -4.6163425 6.0037265 4.1624002 -0.23237461 0.23686498 -0.9574407 3.8706243 7.571104 -9.405576 -3.0306573 2.5178225 -2.0647166 0.10938841 2.7121472 -3.1497006 -7.6568594 1.8960838 1.904764 -0.5975081 2.8327043 1.470313 3.3672686 -4.072225 -4.6847267 1.8798976 0.5562118 -1.5950651 3.9800622 -2.8003232 7.809622 5.2906337 -4.113756 -1.8644829 -0.9689341 2.578496 3.8304276 0.71321064 0.7181592 -0.8183159 6.361475 2.2866209 -2.6086028 -1.4776119 5.825397 -2.7411857 -7.7110634 -1.5076121 1.5168693 0.60618705 -7.521893 1.2924305 -1.1571778 0.11149031 5.1216216 1.9296775 2.3350687 -1.8469466 -2.2901206 1.3598344 6.893719 -1.1186777 1.0896256 0.007033184 -1.3573955 -3.2170584 0.20191741 3.3000546 -1.2799107 -1.3942021 3.508453 -2.914638 6.0340633 1.3779522 -0.5477069 5.057518 2.8012283 -0.99527943 6.5983844 -1.2835662 -2.2637172 -1.7780352 3.010091 -1.1407255 0.7888071 0.63314736 -6.027959 0.7757142 -6.1822224 2.6243832 1.6377777 1.2140384 0.5842321 -0.03681606 1.7739156 6.273958 0.17320423 -1.316284 -0.9298725 -1.6564679 -2.0330253 -2.4129543 -2.1468961 -3.166817 -0.8069235 -1.8622577 -2.769481 -0.2778672 -0.20690928 -1.9361359 -0.0010426491 0.9821945 -3.92157 2.3290417 3.5056283 3.4324436 0.86809987 0.12084533 -2.6059499 -1.6291376 4.1378603 -1.913547 0.4845688 -4.605987 0.17002739 -5.0325494 -3.267617 -0.25773692 -4.3125925 0.846169 3.0394332 1.2654153 1.5165328 -0.13113433 0.20704341 -0.083734035 3.0426538 6.6252847 2.655895 0.14940111 0.7393187 3.401671 -0.57648355 -0.67235404 -6.427403 0.67812985 -1.613894 2.0982537 1.2177095 -1.1220347 2.7082973 -0.12241022 2.745511 1.9494443 4.4220376 0.46377027 1.7907648 -1.4300951 0.59604347 -2.271891 0.9479082 1.3731971 4.171645 3.8642435	2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate is a 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It derives from a sorbate. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is a conjugate acid of a 2-hydroxy-6-(2-oxidophenyl)-6-oxo-cis,cis-hexa-2,4-dienoate(2-).
71717590	-0.98568845 10.937247 1.6246407 -4.053353 -1.030873 -19.976166 -5.2347627 -0.42422122 7.3772917 4.3507876 8.878263 -10.013733 -5.3395157 17.735683 9.222494 -0.6095336 10.846856 -3.4294024 -26.814627 13.214289 -5.399391 -15.9164295 -8.180688 -7.734533 -7.454766 1.7672622 -0.23453063 14.946477 -0.90183246 -4.426446 4.000888 -2.3438876 6.7919607 10.253675 12.63679 1.2880899 -3.2836306 10.088804 -1.462742 -4.9826636 -9.900624 5.5970273 0.7774095 -6.8785634 2.400782 -5.432891 6.739249 -1.4677706 0.50032103 17.52483 10.263829 -5.0872188 8.969551 3.5201163 6.9192133 6.1749845 -10.186455 4.4791517 -6.4649057 -2.6171587 0.33723247 -7.077058 -5.474698 10.383726 -2.9103804 -5.004264 4.1838846 5.7972007 -1.3944247 -1.7699196 1.1067537 2.1050632 -5.0357146 4.2402287 0.97885275 -7.7252584 -17.258808 20.106548 7.7131944 8.591624 -3.929544 -8.400035 -2.2348115 1.6773627 3.55004 -4.6903577 3.4337504 -3.996282 17.20351 -7.9583464 -0.6568753 -5.813607 -2.7415476 0.9126362 -0.6467871 0.26390332 6.120524 3.8608856 -4.152107 -1.6948014 6.9404445 -10.783464 -16.325624 -1.9510883 13.006304 6.636365 -1.5140235 -6.9481773 2.4500558 4.5642047 -8.386701 2.0833776 1.3640518 -2.8805163 20.459381 -10.364512 -2.4683557 -0.43786636 9.217762 11.29408 10.240832 3.370601 -13.521063 -3.8042977 13.389287 -22.49743 15.202187 9.673498 -12.444058 7.80709 0.15288804 2.480807 -16.082773 9.16555 25.823124 11.426416 4.428077 -4.3736234 12.922132 17.112226 -8.709219 -0.48434827 0.8947004 5.9645443 21.089151 -11.951731 -8.730996 10.39247 -13.620849 3.3459616 12.955646 0.29163283 -19.457054 4.87668 -3.8985775 7.717477 17.556128 6.753037 11.041895 -11.2291765 -14.120289 1.3712659 -6.7146673 -4.174534 9.333295 -3.6666038 29.84776 9.465632 -10.493609 -6.145729 4.4708643 9.892259 10.534946 -5.6936135 -1.6429406 -1.6452063 10.325691 8.322784 -6.3305335 4.283229 -5.5965514 -0.04073835 -17.94809 -3.617231 5.206328 -4.296045 -2.8085477 -1.9363576 1.7648513 0.10482295 6.5656962 2.2367263 2.8313193 4.64144 -4.9140105 3.6137424 7.7491484 -3.160859 0.5243393 1.4817681 4.354552 -8.082286 6.721408 13.274437 5.7712417 -0.6097132 -3.3064728 -0.7142312 4.550327 8.282791 0.039059073 2.5368161 -5.826337 -8.106255 0.7018345 5.882055 -0.48189577 4.1000485 2.5667126 -5.4951334 3.541021 -11.260916 -5.055643 5.2197986 -7.382225 -10.258326 -0.6272579 -0.24746929 5.2475758 -1.5825678 5.28293 9.037149 6.2660565 -0.4484896 -5.974382 -0.26670808 3.1417792 1.1963702 -10.059348 -8.370504 -2.0826454 -8.486278 -8.083295 -0.67969084 6.7473474 -1.3391807 1.9744425 -3.961898 -3.4699464 -2.1427898 3.2396653 8.715597 -1.1509638 5.1551714 0.37013644 4.868789 2.848657 -15.630308 -2.82884 -1.2638649 -8.340541 -9.581221 -3.2313154 2.7460206 -6.1192307 -3.673818 3.3274527 2.9464502 5.645946 2.1673834 5.290634 -3.8824668 -0.355178 11.546225 19.147371 6.8712716 4.224696 1.8741925 4.9710207 3.2622497 -11.964771 -10.703218 -6.7018666 8.471409 11.820034 -12.740982 -3.031192 -3.881405 17.464218 4.6987915 1.9127042 -3.8756847 22.105614 -1.1642396 4.3441734 -15.910423 2.1108468 -7.2136903 8.38279 9.374935	Viscumneoside III is a viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted into the corresponding beta-D-glucopyranoside, the 2-hydroxy group of which has been converted to its beta-D-apiofuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a flavanone glycoside and a beta-D-glucoside. It derives from a beta-D-apiose and a homoeriodictyol.
49867930	-3.634071 6.047586 -3.8032188 -0.23788463 -0.21196392 -4.7520485 -8.888357 1.2908838 -6.2011037 6.7837763 8.373406 -3.0398407 -0.09246597 6.920728 -1.4290601 -0.69442457 10.730719 -0.8411856 -12.228721 6.422698 -13.914227 -2.2503166 4.117188 -10.59294 -5.449579 -1.3141251 3.331048 8.293187 0.3598734 -4.9656377 -5.6248937 1.7411814 6.3566074 11.331614 -1.2297045 6.705666 11.679975 2.204643 -2.631316 2.4115756 -4.7832413 0.73453736 1.6231697 -5.8921757 -8.465493 -5.5472965 9.412921 -4.173227 -0.702224 0.6736456 9.602876 6.096595 7.953367 1.2986287 -1.5842311 5.420501 1.5810462 -7.4988074 -4.909684 -3.6564465 5.646466 1.1126915 2.7030382 2.0517871 -2.2525053 2.7400897 4.3429112 2.706331 2.2172954 4.073346 -3.4408667 8.922752 -5.206156 2.1071458 -2.5184882 -5.6261816 -4.804472 5.0237646 12.608771 4.5176144 6.1014442 -4.3017235 0.12024741 3.903656 3.3077905 -6.986667 3.6065557 -0.2444355 13.2448 0.17183149 -7.3895674 -12.092581 2.3134096 5.181661 -1.8912154 3.9602072 5.7248325 -0.93879884 -6.4504395 3.3478563 1.6191115 -1.9948047 -0.70402116 -2.9246588 0.6921865 3.6331232 -2.565213 1.7820878 2.232975 9.301242 -8.306815 -6.3205624 -5.274661 -4.6857963 -0.79282266 -5.3626447 -2.9700773 2.2604797 0.66806483 5.00239 5.2484016 -5.9890084 -8.684109 -4.655347 6.3180914 -10.237567 12.922673 9.868011 1.9716213 9.772478 8.924638 -5.1840405 -15.303173 7.515988 10.016768 6.4454885 -2.2380943 -6.1490626 3.654524 5.38543 -3.9514942 0.7731795 4.5599265 12.5174 15.5058565 -16.079138 -6.724865 7.685556 -9.481271 3.4754608 6.393409 -11.483551 -11.41434 9.150339 -2.3916948 -4.3607554 7.4225297 4.943309 2.5339625 -8.5244255 -0.84095985 -0.6614389 -8.902905 -1.6804694 -1.579473 -3.7740898 16.953701 3.9715452 -8.264893 -6.909476 -3.2088337 0.56117797 12.071819 -0.4977826 10.754344 -11.547632 12.638296 4.77954 -6.9043117 3.6148262 14.332713 0.011188865 -5.129532 -2.5370321 9.244613 0.4744711 -13.0263195 5.273446 3.3912935 2.7952628 15.729482 3.058576 2.2662978 -10.487777 -2.9011374 -1.7860765 7.063519 -3.0547235 -2.544723 5.700263 0.95187056 -7.4554505 3.058471 5.9684978 -2.742022 3.2867818 -2.643123 -6.093629 8.839944 3.8083205 -0.55914754 10.1992235 3.3468883 4.9757814 11.815238 5.1142263 -7.470548 4.863471 -5.5508847 -1.349507 8.415463 -9.337141 -8.932331 -8.042374 -12.396421 -3.1586595 4.7095 0.4337909 3.0347524 -1.5980452 5.6434402 18.393261 3.1511817 -4.473956 -1.033949 4.07401 -3.247556 3.8741286 2.7143254 -4.5055914 2.8829052 -3.0182214 -4.3997784 5.865288 -0.9459333 -3.4711497 8.831389 2.659707 -10.913846 1.567367 6.9760933 14.048811 10.364901 -0.5931184 -11.418028 1.8589345 6.6164536 -9.20312 1.8748484 -6.5758333 -2.7299235 -0.8461513 -9.019774 0.4641326 -8.044407 -6.2144737 1.7730393 1.6704482 4.674429 2.1593747 4.002608 -2.1575048 6.9325266 9.837089 18.315044 -8.322634 0.4962104 5.188012 -1.9060069 -3.9776127 -15.854242 -4.6302056 -12.248229 8.735072 7.777238 -2.7197738 -2.091654 -6.1095395 4.5103335 3.5845292 8.811814 2.8604283 12.719099 -4.9077106 4.8542857 -11.95294 3.07583 9.657225 3.955495 6.3574734	RO4929097 is a member of the class of dibenzoazepines that is the amide formed from formal condensation of the carboxy group of 2,2-dimethyl-3-oxo-3-[(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid with the amino group of (7S)-7-amino-5,7-dihydrodibenzo[b,d]azepin-6-one. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dibenzoazepine, a lactam, an organofluorine compound and a dicarboxylic acid diamide.
71434364	3.4973629 4.553459 -1.5524616 -1.955008 -0.8288195 -7.7030473 -6.084084 0.9485733 1.2538742 5.1410813 7.987475 -6.600506 -2.1118355 11.104468 4.323484 -1.0221701 6.220815 -1.3283519 -9.409891 7.242093 -7.9588737 -5.31282 -5.3623276 -4.4193554 -4.9186063 1.3839172 -0.07911127 12.560145 -2.9913607 -2.8617449 0.10827479 1.0616126 0.8689153 5.9071603 6.1608653 0.4213482 -0.7903827 5.052147 -3.0268807 -1.7664129 -5.4231954 2.1540573 7.8175807 -0.38386226 0.14649113 -3.8249211 6.6358633 -4.5935726 -2.9800882 5.924236 5.4605913 -2.0075796 5.5346003 1.0384731 0.370876 5.8134413 -3.399458 3.4150572 -3.4500866 0.0388262 2.6499014 -3.351833 -4.40234 4.7968855 -3.3558073 -1.1539695 1.1540486 2.8284907 2.153484 -1.6164671 -1.9051949 1.7353791 -1.1104015 -0.28413537 1.4778829 -6.4131985 -6.438261 10.217562 7.0483766 6.385228 -0.18007699 -3.7821164 -1.5843095 4.151111 1.3073342 -5.960487 1.3965628 -2.4217594 11.364214 -3.6102018 2.9974627 -4.3945165 -5.03847 2.4119844 -1.2765424 2.6976676 2.2862837 -0.88305616 -4.732098 0.38553488 -1.2870576 -7.0057383 -9.360437 1.2255539 6.43197 3.1003947 -5.7824864 -8.708667 -2.6715553 5.8523474 -9.006498 0.54119444 5.123947 -1.4224994 8.01593 -5.038065 1.4387084 0.24981713 3.4083054 8.689999 4.343251 1.4427367 -5.265709 -4.8856826 8.995973 -9.254772 9.15488 3.4250052 -3.3587096 5.6282396 2.9493418 0.68381995 -7.8615603 2.3860493 7.4308147 4.2933397 6.0640664 -0.41466922 4.451071 6.631576 -6.83382 0.6249672 0.7199923 2.9240513 5.047448 -2.7905657 -4.7377872 4.4984207 -3.9890945 1.5251023 2.1200087 -3.458772 -4.661082 -0.30566758 2.8652496 -0.0821916 5.450753 0.9626054 3.9907658 -4.045214 -5.330973 0.97221965 -7.0514116 -0.94287366 -4.8385468 -3.9889383 8.604995 1.509144 -4.201388 -3.1673663 0.3520056 1.835621 4.19366 -0.74840266 -1.7109927 -2.2832596 1.4000521 6.59614 -2.4740899 2.872453 0.48998722 6.8569536 -7.3033514 -0.8398105 4.8261056 -0.037795693 -1.6738873 -0.07488475 1.1018202 2.63684 7.6740575 3.8969615 4.3683243 -2.5371385 -1.8162814 -0.9951965 5.5487947 -0.20717488 0.48277992 1.7572883 2.9615164 -4.9577765 6.08322 5.8314323 4.9345303 5.22972 -0.06441972 0.23507394 2.4173195 6.8981037 -2.9375606 1.2261983 -3.757608 -2.421165 3.525756 2.9243495 -0.090093784 -3.1443996 -2.6623862 -0.9682737 3.8799655 -7.8132515 -6.125094 -0.5037551 0.21050325 -6.435449 0.9915042 -0.24252471 1.1900957 2.0907645 0.052650113 4.2629514 5.1117544 0.0068918467 -0.5294121 2.169289 2.421802 1.7631195 -1.8319662 -4.5514235 -3.3642845 -5.6550975 -4.173754 1.4004326 -4.487885 -0.82310385 4.2610803 2.4262328 -2.8693516 -3.317857 0.47170296 4.4943027 1.8713943 2.4093 -3.5137212 4.7704678 4.5548525 -5.910795 1.2004209 -1.2607722 -4.379433 -0.19378205 -2.7325397 1.080004 -7.5664124 -5.390952 -1.0311929 0.11216608 3.3263083 3.4811654 -0.21813342 -3.0803504 -2.439577 10.026093 11.51804 -3.2759593 0.9031997 -1.0356879 -0.2311829 -5.751704 -9.854856 -7.772153 -3.1803546 4.3709464 4.039063 -8.587803 -4.051553 -3.0248733 10.140479 3.5141187 2.8931139 -2.1457145 11.672665 -0.7633853 -0.3508045 -8.0017395 0.7935268 -2.9871292 3.125678 5.988058	17beta-estradiol 3-sulfate(1-) is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17beta-estradiol 3-sulfate; major species at pH 7.3. It is a conjugate base of a 17beta-estradiol 3-sulfate.
80817	2.7770739 3.8065314 -2.2542863 -4.3858137 -2.3802829 -6.6784015 -2.7909572 1.1639895 -2.2536783 1.0753442 2.4540896 -6.8246245 -1.313426 0.5378577 -2.3152206 -1.0030729 1.4926564 -0.45131013 -3.8980927 3.8436048 -4.8364296 -1.3178616 -4.768102 -4.312844 -2.4478693 0.21622303 1.5396543 5.5539384 -2.7341301 -2.6275663 1.6690912 -0.21788463 -0.7056183 4.2142606 4.5858583 0.5444573 -0.10573779 0.9420935 -0.2433159 2.9911618 -2.7674594 -0.19366026 1.4275105 0.60595465 -4.863302 0.07630497 0.46287504 -0.51965517 -0.7088169 2.2366805 3.0513313 0.60030514 -0.8336367 1.0562232 0.34643248 1.1764405 1.4436452 0.6447707 -2.2310517 -2.4665813 0.41415957 -4.450851 2.9280684 5.8273964 -3.8437366 2.167267 2.003543 3.0630562 0.24774423 0.85782576 -0.060822263 4.053851 -4.939939 -1.7742469 -1.3023987 -2.3249824 -2.6437385 3.4054701 2.2772393 5.7946377 -4.7282796 -1.8823028 -1.8289086 5.711287 3.712662 -5.316145 0.21667805 0.683254 6.4377465 -2.2549002 -0.95331514 -0.66617006 -2.4039278 2.9590871 -2.2460299 3.9649372 -1.6503043 0.08734991 -2.9717915 0.9553311 1.7014239 -2.2404575 -3.7659304 -0.9333497 0.9374082 -0.7657257 -3.7537658 -1.4129479 -3.0872173 3.7244272 -1.6627614 -2.2900383 -2.1163332 1.5250154 2.725564 -3.1849039 1.1194208 3.3012903 3.1992576 4.5208397 0.13609783 1.0767314 -2.9236434 1.0042877 1.5684503 -4.905407 7.2781205 5.2449684 -0.07287526 0.7085034 5.7288985 0.608376 -6.199008 4.8119173 4.778125 -0.8769744 0.6811327 2.061273 6.558295 1.3479328 -1.5615644 -1.2444249 0.92999184 3.065607 4.4494996 -5.6919956 -3.4924617 5.4235764 -2.5598636 0.9560096 -0.1956866 -0.8271507 -3.0257208 1.4263737 0.117511295 -0.59889436 2.6509688 3.1782084 3.5106156 -1.6666951 -5.065729 -0.4481219 -4.279012 -3.7773645 -2.2410474 -5.3612175 8.872382 2.946218 -2.0169559 -1.6836681 -3.272936 2.483357 2.496648 0.6945685 -1.4691873 -1.6798522 3.733671 5.933583 -6.4607754 -5.4366527 3.315136 0.26467103 -3.7137635 1.0398636 4.135332 1.3335931 -1.1059406 0.5032603 1.2205622 4.669897 5.3363466 3.5715756 3.010343 -3.7569652 -2.1971343 0.3281572 1.6722152 1.0706493 1.5353711 0.46000355 0.37292442 -0.82211536 0.90400285 3.2951126 0.64235914 1.2889655 4.0037785 1.1220914 1.6303892 4.189908 2.4694564 -2.0910938 -1.7142006 0.28412324 1.8264508 2.0818195 -1.7401646 -3.147018 0.34535262 0.96438396 1.5388178 -0.76121855 -2.5524077 -0.2924508 -5.021818 -1.045645 -3.315736 0.91400075 -4.476617 4.3173995 -0.38550988 1.2233455 -2.7580078 -1.1586975 3.8174806 2.3277955 1.8943708 0.3426855 -0.78397083 -1.6655676 -0.9875908 -0.42399064 -1.6486237 0.4092915 -1.5482411 -2.139779 -0.7341619 0.6312899 -4.2304487 -0.1671076 5.6304383 2.4962277 0.15508372 1.1845644 -1.5349505 2.2063708 3.091221 -3.173606 1.1980525 -0.17666227 -1.4669073 -1.7882463 -1.7302468 0.65903974 0.4129915 0.26237956 1.7250004 0.949928 4.3254647 0.17856866 -1.1830639 -1.3391573 0.08682026 2.6322815 5.0007844 -2.1730676 -1.001444 -0.9905393 -3.745038 -2.7256548 -5.434737 -0.29056573 -0.92806697 0.8147615 2.993981 -2.499077 -0.87220615 -0.20048295 2.6786356 -0.84714067 5.6636205 -1.5153756 4.7419815 -3.3292196 -2.7610824 -6.522768 -0.36344483 -0.9935677 1.2729812 2.6225815	Leu-Pro is a dipeptide formed from L-leucine and L-proline residues. It has a role as a metabolite. It derives from a L-leucine and a L-proline. It is a tautomer of a Leu-Pro zwitterion.
23420274	1.9976438 5.807754 1.7302884 -2.1508892 -1.9151139 -6.5079637 -1.733585 2.8363962 0.41161582 2.193766 5.1408606 -3.5486224 -0.7995567 0.99550635 -0.16169119 -2.0640302 -0.707826 -0.5832451 -6.79342 2.4504645 -4.9547567 -5.1720643 -3.5513818 -2.9361534 -4.3262672 1.2367882 0.9956858 3.1721945 -2.5228775 -4.178032 -1.00862 -2.3969905 -0.93442047 2.5859327 4.1654887 3.4287555 0.02744329 3.6049025 -1.7217194 1.8285156 -2.9974418 0.51911485 -1.5502963 -2.7909286 -3.0468686 2.2882073 1.9646863 0.35330063 -2.2517397 1.2950745 6.342348 -0.45197088 2.5035021 2.4635887 4.6118116 -1.0168653 1.0555547 -0.049045242 -2.8344133 -2.3325393 1.0480362 -3.5314832 2.8291876 3.94107 -0.7125325 1.2455477 3.256403 -0.40970597 1.070719 0.2645431 1.2053721 3.6663337 -4.5239964 0.5481734 -1.8882556 0.03204242 -4.781227 0.6646043 1.2434225 1.9090569 -2.3767502 -3.4581285 -0.84828055 0.20253795 0.6416119 -2.5728457 4.1995544 3.1331658 4.543895 0.29355 -1.2029073 -1.221689 0.80938125 0.5471816 -1.4548627 3.3834314 4.1755295 -0.35944504 0.27901465 0.10217929 4.148206 1.2510428 -3.050566 -2.9775362 -2.2588549 -2.9166543 -2.136327 0.35460693 1.5668125 2.670933 -2.7744894 -3.2322116 -2.8308074 0.43143427 4.014485 0.5122695 -1.7593378 -0.012860179 2.831763 1.9568753 3.7660906 0.7258124 -6.212305 0.078026034 1.4239444 -3.8557541 5.192483 6.105366 -0.42645907 2.8120162 3.114039 1.5540872 -4.4818215 2.9365885 4.8679185 -0.5187532 1.8287339 -0.12659809 7.4178433 1.167465 -0.8366749 -1.0372874 -1.4214847 3.4735298 5.8691473 -6.982199 0.6068593 4.602775 -1.7112614 0.78622943 1.4777656 1.2719556 -6.13377 -0.75373775 1.8554295 1.6214975 3.8525372 4.6105742 4.5027957 -1.167933 -3.9874043 1.7568843 -2.5203466 -3.1076741 1.5968845 -2.0817513 5.081303 0.84693056 -4.5260143 1.6514888 1.783568 5.4697943 2.0682583 -1.4927435 -2.3172398 -1.0416108 7.170581 5.298281 1.1832807 -4.6219487 -1.2074964 0.22984087 -4.2689977 0.49532545 0.8593564 -0.22524673 0.050230905 0.2700971 2.4901617 1.5309069 1.8583543 5.683547 1.4148467 -1.1944304 -0.88317996 0.85179114 2.7818162 0.6702997 -2.4247632 -1.0141591 -3.628847 -0.09893712 3.3209393 3.5931745 2.4259946 0.646255 0.0538159 1.3402883 3.4174254 2.9218102 1.6893344 -1.6737939 -0.8327188 0.31366247 -1.1862428 1.4283894 -1.2842581 1.3586634 5.294824 -0.03344804 -1.8415612 0.30889976 -1.2476667 2.4163547 -4.362915 -1.8147286 -0.98954475 1.3953099 -2.6679478 1.8297175 0.34186035 3.5486069 -1.7851245 -0.5206907 2.3563275 -2.1871789 2.9042504 -2.0541596 -2.0566125 -1.9674442 1.3648587 0.72901714 1.1083968 -2.814708 5.288418 0.2000539 -1.8033011 0.5158334 0.20539151 1.1094328 2.5652282 0.72204447 0.6199889 1.4321171 -0.23014586 -0.21040718 0.73870564 -2.9693642 -0.24273641 0.964956 1.8036315 -1.8634276 0.53119975 -1.5009421 1.5484183 0.38376433 0.758996 -0.017262667 3.0973592 -3.4952114 1.0820097 0.9832805 0.8077374 -1.3016943 5.4303646 4.0805316 0.06443963 -4.8044024 0.59979117 1.541413 0.7937965 -0.8335001 -2.1779466 0.16946681 4.4477224 -2.1741693 -0.14234869 -0.07557814 2.3958 0.66629946 4.8220587 0.065943986 3.445743 -4.3948503 0.040678576 -3.5782497 -3.3082395 1.886742 3.149156 2.7188535	1-deoxy-D-xylulose 5-phosphate(2-) is dianion of 1-deoxy-D-xylulose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 1-deoxy-D-xylulose 5-phosphate.
11521082	-0.6359974 2.9259312 -1.7911314 -0.84428525 1.0256193 -3.824678 -3.161313 1.7559274 -1.8960857 1.7242521 4.2624855 -4.408884 1.559234 4.3004494 2.5977643 -0.613652 2.6930742 0.32510912 -6.038811 2.0381227 -2.0657458 -2.371177 -0.08061592 -2.789463 -0.059946507 -0.32408318 -0.0033963695 4.255226 -1.4260094 -2.099611 -0.13755362 -0.83453333 2.0096695 2.1985548 1.6505287 3.166956 1.0142957 1.1312656 0.7861346 -0.017175764 -1.2743838 0.21509448 0.29909706 -2.279658 -0.47358134 0.3264463 4.1614 -2.045947 0.16564536 1.8641107 2.8312776 0.05020392 1.3159605 1.0530772 -1.4074013 0.33630335 -3.1381981 -2.147161 -1.4005105 -0.84211075 -0.78930867 -0.20068619 -0.13135791 0.54673815 -1.4858199 0.6922659 0.5281332 1.6811521 -0.7781808 0.44800705 1.9561654 0.16102818 -1.044866 0.03667914 -1.3543419 -1.1846521 -3.0283883 3.8470538 4.316305 4.5154233 1.0941765 -2.5637765 0.13429895 0.23384422 -0.5054706 -0.94962025 -0.74447644 -1.1210198 3.2872558 -1.7733355 -1.2372191 -2.5126748 0.1819448 0.27465147 0.09445657 0.18897232 1.1189404 -0.711684 -3.3999643 -0.2323521 0.30882075 -2.674317 -2.9688375 -0.61434454 1.2784365 0.23803666 0.51999265 -2.1421554 2.116015 -1.1306071 -2.702122 -1.3104416 -2.1331735 -1.2304873 3.550373 -1.313142 1.6732713 0.5210002 0.9233871 3.3293538 1.8050051 -0.8045095 -2.6771824 -1.1482065 3.490478 -3.181726 2.9857972 2.4441888 -1.340468 0.30636916 1.6281794 0.5532145 -3.3654847 -0.24027589 2.9979694 1.9846939 -1.1104743 -2.7621355 1.7984982 3.135005 -0.063930914 -0.4310229 -0.19026971 1.7369354 4.3738875 -2.8977492 -1.1284866 1.560878 -3.1346335 -0.089181185 4.6011558 -1.744536 -6.21957 0.28783804 -1.2912089 1.1670026 2.350406 0.101676956 0.38952565 -3.2994587 -0.79859114 0.39784628 -0.6818424 -1.4857414 4.241071 -1.1310834 4.391754 2.3461494 -0.74074286 -2.5320327 -0.6887479 0.64960116 3.4177442 -0.9348963 1.1564254 -0.62723255 1.9827446 -0.7120799 -1.2065988 0.63164604 2.5245864 -1.6885357 -3.4225698 -2.8022037 2.0787666 -0.8236147 -3.006642 0.09592649 0.12393245 0.041097827 3.9630811 -0.37653035 0.7163437 0.23612282 -2.9209416 0.48401508 1.605691 -1.2083944 -0.20550689 -0.90334004 0.11128713 -4.1991467 1.1825299 0.8861784 0.38572204 0.82485807 0.43236092 -1.4512473 4.0451374 1.0573965 -1.0521647 3.9955285 1.3297741 0.16492504 1.4656625 -0.335036 0.23140362 1.6265891 -0.25254735 -2.526771 0.8238621 -3.8036542 -3.767909 -0.14193287 -2.7304022 -0.042918272 2.247961 -1.9194715 0.29931235 -2.1790574 1.5356097 4.9835706 0.8396983 -0.8580168 -1.2988691 0.057067543 -0.8008704 -0.664939 0.6242767 -1.0509405 -0.02608098 -2.46887 -0.95660204 0.5077919 0.3229757 -0.77941597 0.41845798 0.43591374 -1.0010041 1.9582466 0.9734887 2.874005 1.6026423 0.6227338 -1.4198644 -0.052822307 1.692066 -3.2154002 0.5158521 -2.7232583 0.15890133 -2.8121169 -2.604344 0.739727 -3.218185 0.18085691 0.9611303 1.1913173 0.7849661 2.7589874 0.8577354 -0.5324701 0.54761124 3.548196 3.2512867 -1.5161102 2.9761784 2.903095 1.1876508 0.00658725 -4.048775 -2.9848363 -1.9665153 3.3215644 2.4512355 -2.708949 2.1201131 -0.17922704 1.8865997 0.0012096167 0.42944464 0.2612615 2.504921 -0.2634981 0.6904311 -1.7258509 0.9945212 -0.15530652 0.12052082 0.911876	3-amino-4-hydroxybenzaldehyde is a hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3. It has a role as a bacterial metabolite. It is a hydroxybenzaldehyde and a substituted aniline.
467785	-0.9280925 4.47443 -5.843705 -3.355384 -3.7012486 -3.4341276 -4.220579 2.7054842 -0.07574758 0.61895496 5.7562666 -8.87055 1.3290523 14.71233 4.677036 -1.9811321 5.8138742 -0.084519595 -11.019857 3.2127848 -3.7792892 -5.4297805 0.5781101 -4.0832543 0.4389659 -1.4449084 -0.99761415 10.04775 -3.3458438 -4.446486 -0.83063114 -1.3544365 2.7363944 5.7757874 2.4621983 6.7568216 -0.5641925 2.02898 -0.31630903 -0.71848804 1.2543151 0.6312396 0.76347697 -9.078757 0.116941854 -2.1734493 8.05112 -3.460875 2.354091 4.9929247 5.952057 -1.3672801 2.8281999 6.163015 -1.6780196 0.4043559 -2.3769293 -5.7338443 -1.9443632 -1.3215017 -1.6124243 -1.3840959 -3.0099277 2.0794842 -3.8477795 0.46336305 1.3857763 7.0804863 -3.3211854 3.020276 2.1616497 1.2445515 -3.2033622 -2.526827 -1.991523 -4.817524 -4.625921 8.647023 9.540485 10.058925 0.8783902 -2.8064454 0.85395896 2.641246 -0.24287014 -1.4516928 0.34580773 -3.9996767 8.509193 -4.50666 -3.6898513 -4.410353 0.1276163 0.13269149 -0.32336682 5.6131244 2.0386295 3.159419 -5.314334 1.258189 -2.5350974 -8.9584675 -7.168714 -1.421248 4.6851273 -0.80826646 0.37587506 -4.1375847 0.9298345 -1.4238088 -4.4404497 -3.2681997 -4.862123 -2.806327 5.4998665 -2.549705 2.6156952 -0.92541194 1.7516409 6.9216857 3.665763 -0.48188198 -5.192869 -1.401867 6.6034575 -7.152495 6.9171042 2.6196523 -1.9924698 2.7661686 6.478038 0.3349777 -8.160565 -2.527654 8.565756 3.734512 -1.7758902 -1.2979127 3.5890243 9.483356 -5.2108207 -1.56905 -6.261233 3.4617393 6.441307 -5.527829 -3.3356843 0.44284984 -5.7794027 0.32392433 5.742658 -4.563773 -16.212053 3.8144886 -1.0103616 -1.7921641 4.327348 1.713318 -2.1610987 -7.9074273 -0.07754576 2.1517932 -2.5398364 -4.1467276 4.8024592 -2.6682 6.3890038 5.1611977 -2.087441 -4.4480853 -2.4198954 1.2448637 4.496687 -1.3590256 -0.36780882 -3.7560523 2.902627 1.5414212 -3.5925105 1.5027512 5.2536535 -0.69474083 -5.828479 -3.420839 1.1769563 -2.3586218 -8.164682 6.769318 -0.3987841 1.2961004 5.4165397 2.091815 0.47424147 -2.5370708 -4.500125 -3.4798198 2.8890064 -2.8289897 -0.98030776 -1.2523767 0.58426213 -7.9482145 1.680625 3.1629665 -1.9843701 3.451194 0.25217447 -4.3876147 6.7717223 1.3254039 -0.58341837 8.607038 1.1838441 2.0371864 3.062755 -0.038536012 -0.41751504 4.589965 -0.73193043 -2.3302288 0.8979885 -8.247238 -4.064493 -1.931498 -6.5158587 -1.9088397 7.8162904 -3.1552846 2.0376496 -5.9183135 5.2203503 9.981221 3.179914 -5.206375 0.31830823 -0.52590716 -1.3710461 -0.45724902 3.1303895 -2.8093152 -1.3275352 -4.7252717 -3.8197958 0.22763461 -1.0055352 -2.6473916 4.2113366 0.3153386 -3.7030542 -1.0968575 2.8368154 3.8607354 3.4639888 -0.99771833 -2.9270167 -0.94112456 4.0999713 -2.2309973 2.645074 -5.479327 0.29321384 -4.810209 -6.5591726 5.1813955 -5.9745984 3.1573744 1.9056579 0.5639204 -0.38139558 3.9742384 3.4113796 -2.52938 0.52642906 9.157711 7.694784 -4.172461 5.2583323 6.74394 2.2059703 -3.8612146 -10.645309 -5.9753213 -5.0785775 7.1314454 5.766994 -4.503849 0.9794986 1.6394172 6.046539 0.28766358 0.3690514 3.0086422 7.266568 -3.860501 0.47963035 -6.1116514 3.1780252 0.4275276 -0.95417106 4.4936447	12-demethylmultiorthoquinone is a diterpenoid that is multiorthoquinone in which the methoxy group at position 12 is replaced by a hydroxy group. A norabietane derivative, it is isolated from Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a diterpenoid, a member of phenanthrenes and a member of orthoquinones.
135449322	2.2488627 10.101419 -1.4387345 -0.12526691 2.2963777 -11.670837 -3.2209206 7.3556185 6.765659 4.0547657 5.0711217 -8.918133 -2.3062093 11.857566 1.9086952 -1.4746598 3.4880033 -0.742546 -17.74828 7.7696066 -6.92761 -7.210344 -11.008997 -3.7842257 -7.3011656 -0.35858476 -1.9822779 6.494046 0.1815306 -5.5909176 1.5968167 1.857804 3.243869 5.032755 10.615612 1.485862 0.75202686 5.66263 1.0901132 -4.8871026 -3.7856934 2.5363693 -1.7003042 -2.7387903 -6.1569395 -0.08530508 2.5597665 1.3851169 1.4434949 3.5711653 7.191524 -4.003588 3.9011817 4.7881713 5.2875586 -3.4261346 -1.1817781 -2.8917308 -6.1211824 -4.578758 0.8025895 -1.8161404 3.908009 6.2657433 -4.393187 -0.18458149 0.19972338 3.9611545 1.31702 0.88223106 0.18931223 1.9360839 -8.4167795 1.0746772 -0.87799704 0.50251746 -8.025139 8.133404 3.7698462 3.867823 -2.5242593 -6.1731353 2.406188 4.4419084 -2.36747 -0.52926713 7.907044 2.0144916 6.5359273 -6.875777 -2.2583375 -1.8683833 1.6834102 -0.6567311 -3.444812 0.3372392 4.469718 -1.6698253 0.20499016 -1.29889 1.7840664 0.23416452 -9.162892 -0.8131949 5.2214828 -1.1020535 3.4128735 -0.5961472 1.3040893 7.579799 -6.5488687 -1.5217106 -1.0918788 -2.5040362 10.446359 -3.618642 0.5598472 0.3723305 8.310726 6.0703177 7.9348764 -0.6532237 -15.961603 -0.9472763 7.01839 -7.4766254 13.686905 4.4546514 -2.1677582 7.5517797 4.183572 2.1909175 -10.658166 9.236798 15.638524 1.6232977 6.658341 -0.5511181 9.827229 10.423287 1.1996046 -2.5959203 2.506901 6.9541554 12.32904 -3.3750067 -4.5143943 12.739599 -10.618141 1.7242566 8.804579 1.6773934 -15.48758 -1.000281 -2.7457829 2.5923204 12.380945 7.7087684 7.902191 -6.051593 -4.483847 -1.6113331 -13.529115 -3.0139103 1.7574912 -7.6189504 17.118925 4.569309 -4.5211587 -2.4953163 2.520741 -0.3672595 8.286057 -5.5811443 1.9274011 -1.9473888 7.12815 1.8149052 4.766134 4.206854 -1.9555303 -0.29924795 -0.50596476 -2.6799345 8.066264 -3.551583 0.15151933 -2.698897 1.2157137 -4.4151483 9.299781 1.612355 0.0072971135 -1.7595208 -4.260027 4.8635216 -0.85921603 -4.14536 -2.6124372 -0.39308608 1.0762805 -5.061455 6.0075483 6.367087 4.6355286 3.6453419 1.4193122 -5.118614 5.604254 5.7862115 3.6408715 4.3143315 -1.1502391 6.069828 0.96862805 6.227996 2.5646286 4.7945166 0.47504076 -3.3059337 -2.6260784 -13.1094675 -3.472667 2.4682488 -5.901373 -7.584549 -2.3978324 -4.394203 2.8684294 -4.2327003 -1.173036 4.4667273 -0.057238847 1.188778 -2.653706 0.6184282 7.3707376 -0.913216 -0.17464702 -2.7813945 1.3947877 -6.307655 -4.0598216 -0.51764697 3.8954768 -1.3138679 1.2384036 -3.3597713 -0.036455736 -1.8689312 5.5651474 3.436045 2.329011 0.7808196 0.74304986 5.5944495 -0.5256029 -11.798747 -2.8185227 -1.6795104 -3.8357997 -3.2512536 -3.0116875 3.2712398 -1.0660577 -2.7166393 2.1429265 0.41675186 0.8274025 -0.024293497 1.2237825 4.677222 3.6428666 -3.1510785 10.712988 2.2198546 3.3966682 -6.004189 -0.65298 0.51899743 2.229947 -5.965334 -1.747448 0.7274093 2.8871164 -8.349872 -1.4802823 -3.5784593 2.7646582 -3.7227252 0.5423266 -3.6148138 8.954956 -3.0957038 0.11777386 -6.161576 -2.1023808 1.8300307 0.19139919 2.8992622	2'-deoxyguanosine 3'-monophosphate is a deoxyguanosine phosphate having a monophosphate group located at the 3'-position. It is a purine 2'-deoxyribonucleoside 3'-monophosphate and a deoxyguanosine phosphate.
132472320	5.722858 16.664558 1.1315074 -13.715654 -4.464831 -16.253107 -8.682016 6.975047 -16.045858 10.282819 17.336765 -13.502519 7.9786296 2.334022 2.6130419 -10.731497 7.1589384 5.0220423 -25.21136 11.429853 -9.213752 -12.084633 -5.5399218 -16.338617 -10.906751 8.66541 12.805627 16.358532 -10.359379 -16.04411 -2.6281168 -7.8100185 -3.7492268 13.341862 19.194405 14.5106535 -0.095710695 10.518775 1.9764478 13.056344 -0.9175411 -6.2531834 -0.9761841 1.0351769 -17.10124 6.582502 -0.50884944 3.4315615 -7.960534 6.0892797 14.006617 9.804054 6.004919 10.739119 4.508823 -4.159537 -0.10606381 3.9129286 2.7032337 -9.941485 0.54645103 -12.809218 4.853988 15.200497 -3.777311 4.371606 8.834335 2.6139178 4.997472 -9.657308 11.72672 5.9154572 -12.74054 0.21865925 -6.0405054 2.6279802 -11.725517 7.4867196 3.750953 9.878009 -11.292269 -2.621885 0.7577595 17.470797 6.2655883 -6.562696 -6.2745624 2.0056891 14.903591 -5.5115366 3.470728 2.739649 8.309352 3.9581754 -2.5765784 4.590677 -1.3481468 -1.6401321 -6.8000836 3.6775873 8.742053 2.0250807 -10.740877 -7.3104987 -5.5809 3.2607217 -7.9285736 4.5023184 2.466806 9.804999 -9.789949 -6.125252 -18.888512 -6.937993 -2.323691 -1.2263205 -9.031173 13.552016 7.139572 16.661383 14.439896 -1.4002359 1.2403774 2.1585267 12.36651 -22.719398 19.089884 20.507753 -8.66547 10.156489 17.418394 -2.5330033 -9.190272 7.475366 14.865421 -10.720997 -1.4898962 -0.42291576 25.746006 4.1982307 -1.4496182 -0.80669796 7.9968085 13.180932 17.963778 -25.188543 -6.898076 12.844496 -11.794406 -2.4516344 -0.9268138 -4.9510064 -16.262136 7.2725134 1.8847517 -2.5905404 3.7533886 14.715861 20.189594 -5.7218695 -20.216919 10.787077 -0.76297843 -10.279456 11.200011 -6.013836 13.84494 14.430892 -6.1394186 5.2472563 -5.8001084 15.175156 1.2984225 3.9776552 -4.3324304 2.952612 25.836191 11.077885 -12.179332 -13.883707 8.789967 -0.9629712 -15.986561 2.1306937 12.149899 8.3895 -10.458434 -3.365362 6.636081 10.847219 11.391076 18.118254 5.138627 -10.775646 3.6708143 9.669171 12.602408 4.9295216 9.599855 -0.971735 -0.92218125 1.3690922 2.7799046 1.7912779 2.380023 -6.610048 5.2676525 -6.6184525 11.448942 -1.6874859 2.5814898 6.537705 9.891928 -8.231567 10.293017 -1.3631091 -5.4544764 -8.847629 11.124146 -3.1404817 -2.6901748 15.202769 -8.97166 8.152597 -23.248957 6.4507785 -12.0915165 3.6825154 -9.965956 11.327816 5.382877 5.6467457 -4.683015 -8.442639 7.3061657 -2.6387613 8.791644 -6.425843 -10.349124 -13.197627 -2.3734648 -2.0775747 0.5033932 -7.9784026 2.8154573 3.2195435 -6.3246546 -2.9690697 -10.344765 12.349664 17.009869 6.7619085 -0.41825983 6.370875 0.091356955 -8.0414715 19.440674 -2.9274747 -9.481664 -7.0776887 8.311286 -13.999396 -6.6154513 -5.222244 2.4014044 6.2355685 18.63984 1.0317714 15.81115 -7.0975447 -6.8928666 -1.3223714 3.57267 6.5262227 7.1036277 12.75985 -2.3730674 4.619145 4.3309994 -6.7726846 -14.740406 10.793397 -2.839358 6.552504 14.837258 7.056414 -0.10451044 0.22396058 14.403633 7.1247478 17.02423 -0.02920498 8.927722 -5.6422696 -0.5556472 -6.380956 0.85341364 5.113819 9.917423 4.3849936	(8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid is a docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a docosanoid, a glutathione conjugate, an organic sulfide, a tricarboxylic acid and a secondary allylic alcohol. It is a conjugate acid of an (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(2-).
92136167	-20.093733 41.97754 24.821955 -5.9287686 4.614225 -122.31935 15.582246 -1.3860188 73.41539 29.125742 0.26697406 -29.296402 -57.56075 32.968243 32.513477 -20.885786 32.443604 -56.91287 -144.57516 70.89096 -36.238796 -94.15148 -71.86878 -32.340977 -53.735508 11.976892 19.897957 39.782406 8.478721 -39.23486 16.111027 -14.155253 18.480799 55.21648 102.38991 2.140352 -32.806908 66.06406 17.060408 1.5982485 -65.37502 28.630116 -11.779469 6.727 -19.960852 -1.0870309 -6.5431385 46.612476 -7.730704 131.59862 46.92557 -20.589579 64.500336 14.72995 97.5245 -1.5034719 -23.345425 62.913315 -24.44551 -16.355951 29.286251 -44.880676 8.336607 33.937008 -41.09074 2.0116653 31.24337 22.737707 -1.9821372 -44.655556 4.565341 28.930166 -69.484055 26.391586 -2.9864318 -41.81084 -110.74004 68.210625 -3.745325 15.864433 -63.54171 -45.370247 -36.11124 19.54228 38.376842 -17.16188 55.36751 18.556444 53.24011 -20.290413 -9.124017 1.9143064 -1.775048 27.277466 -14.530057 -31.15255 55.336117 16.363167 -0.15446196 -22.87355 62.680077 -4.65114 -87.139244 -4.75532 52.66662 24.339184 -11.38487 4.580911 10.859499 36.915234 -47.369297 38.875 20.117191 -10.749074 91.09226 -59.26657 -26.891098 35.369354 63.560352 52.32872 57.6887 22.803003 -70.128555 -22.495598 46.608788 -123.162506 105.480484 51.685497 -75.14741 52.327168 2.0225847 28.805664 -82.52845 109.53006 130.63368 27.4662 29.454273 -22.345364 102.83492 86.477516 -51.742302 -3.1946805 21.659248 31.477942 139.64075 -54.701324 -46.25267 105.28595 -79.55299 13.049414 52.07614 27.464502 -60.702404 26.96362 2.4171727 34.066963 115.21707 66.149185 127.31495 -26.024527 -119.36856 3.2360065 -59.007755 -4.0514665 38.86283 -18.028048 172.84778 50.601994 -73.971085 0.93826246 49.700764 69.68953 53.96425 -14.161713 -21.146534 -0.2830673 88.04072 84.737724 -21.879902 -17.726004 -65.02944 15.562072 -60.395237 3.9290223 7.480917 -20.937492 15.33111 -49.25499 24.117722 -4.1151247 42.514217 32.718853 16.754301 41.842102 5.001527 44.9905 12.229188 6.0254183 14.505842 16.871605 2.3528738 -12.488643 34.014137 86.738 32.24891 -7.3574934 -11.897107 4.4857097 -4.5162616 50.155083 11.239115 -18.99788 -45.685944 -25.666475 -31.229263 54.48213 -16.57689 -1.2877777 31.56608 -34.51583 -13.645291 0.72414535 -8.159399 60.22406 -27.931639 -57.256382 -60.8795 24.319838 25.165682 36.771732 -2.9224608 16.301254 13.778838 5.23681 -11.937496 11.845804 65.64778 -6.852255 -89.5559 -39.199898 -15.400556 -4.021624 1.119556 -20.959963 50.810673 14.078048 11.196934 -45.077957 -18.617893 -10.987529 22.456167 21.110903 -38.066086 33.76523 36.816525 50.40986 1.4536724 -91.55802 -38.610653 21.710123 -41.074196 -44.114735 15.733526 -11.717777 14.011215 -26.993576 42.499702 40.26955 66.99064 -17.992825 7.350531 3.3286955 11.4589815 8.520532 95.85745 85.66282 -12.920472 -42.90367 48.169914 42.68131 -0.28085184 -14.992411 16.63728 3.874157 63.07651 -57.520966 -35.03864 -21.70062 76.39569 19.353222 38.546066 -39.37014 108.73729 -11.063477 29.716326 -97.10483 -18.68066 -22.302034 54.591274 25.077435	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
25113235	-2.3517213 9.7016325 -10.9794445 -4.3635216 2.786662 -20.363508 -14.854139 9.964298 -8.254947 12.80467 18.41872 -16.680618 0.101688065 14.887831 15.739833 -11.1557045 0.42051676 0.36236686 -23.82587 7.6152487 -17.57248 -7.772529 -0.37054574 -8.929917 4.6054554 -2.0436711 -2.7409158 13.684519 -9.117382 -13.187484 -7.113194 -4.492649 4.4746294 12.057892 -1.8971243 11.469218 0.6525979 7.70491 1.233577 -2.9264092 -4.559302 3.375134 8.073497 -7.7773814 -6.0737667 -2.3784344 21.7982 -11.748567 -11.205312 11.615683 16.392479 2.333344 14.139231 10.714038 -3.5938687 3.125743 -11.988143 -9.535222 -12.465897 -3.3411968 10.316462 0.7937728 -2.97781 -6.4537864 -9.406365 6.747823 3.7955961 5.316399 -2.277632 4.0253386 5.9308553 -0.6273292 -5.4987907 0.62471354 -7.3995004 -6.4494324 -11.8010025 12.23005 19.890684 18.29071 8.351799 -12.122299 -2.0510774 2.8357785 -3.7186942 -4.88662 -3.4278529 0.9143912 14.274521 -1.8120171 -0.40735054 -12.897084 -7.3552823 1.951536 2.7008905 6.7312703 12.422254 -6.513853 -16.345129 3.1998038 -13.912106 -7.2198033 -14.972801 -0.0009902269 9.008678 -2.0446048 -2.1950798 -13.887898 6.151673 5.4665704 -22.001003 -3.4091492 -3.9100666 -7.1018224 13.048008 0.8502632 12.439936 0.98052907 -3.2151046 19.130125 9.697773 -8.191754 -12.401356 -10.881949 16.661827 -9.101599 12.840811 7.3625603 1.121395 7.581654 13.267162 -0.4980478 -11.148904 2.7540019 7.4293027 4.4372587 3.266852 -13.537549 1.389417 10.589853 -7.5380588 -3.3479385 1.7164228 3.887122 23.992613 -5.68637 -8.512532 6.899264 -8.672778 -1.1186918 21.600708 -18.316635 -16.742765 -2.4847786 -5.9412246 -1.7265812 8.660933 -2.548595 -2.1045933 -8.272816 3.346951 -2.848622 -13.07619 0.80565876 15.516662 -10.683804 17.176107 6.6333675 -13.346236 -7.5407524 5.6071463 -1.4989606 13.839907 -2.2235177 9.262506 -4.3406773 13.685311 4.128856 -8.013775 0.24474126 14.720326 9.994085 -10.546148 -6.539525 5.26803 5.386139 -16.36112 10.642336 0.54710126 1.4534717 17.904753 2.0058994 2.0849836 1.6024551 -14.394141 -9.132935 11.795835 1.7483262 -2.5565126 -4.409321 -3.4758196 -31.24375 8.133774 10.814539 2.935677 8.26617 1.5100272 -4.509788 16.147955 12.476046 -12.339529 21.391935 2.6264508 6.262199 13.0136595 0.76179373 -3.39891 6.6169915 -4.739887 -7.5146646 3.8189383 -21.83443 -18.613962 -3.9926696 -10.416187 -4.089516 16.678099 -5.1472273 10.455769 -5.1231914 5.760124 28.905676 3.642879 -4.01055 -4.763545 1.2277509 -1.8756555 0.8679632 2.5442774 -6.2491384 3.2997031 -12.882879 -9.292524 3.1449676 -10.329833 -3.8957229 16.31168 -1.726265 -11.479205 4.0804286 1.115456 16.500418 14.1953945 2.1797535 -13.609129 0.41682184 5.796824 -4.4270186 3.5985446 -15.206825 1.1205832 -6.349706 -5.5704556 12.007707 -14.474568 -5.4039984 -4.6862435 4.763178 0.11005841 14.356503 5.5115347 -2.6813695 2.3692884 21.086721 24.215622 -13.159686 11.458411 11.902394 7.8464756 -2.7260578 -15.573987 -17.64541 -9.63205 19.773087 18.471664 -12.0718155 11.103113 -1.1881748 13.156423 0.21388775 10.497707 -0.9004616 16.421724 -7.081615 2.2852309 -7.4097886 3.2230754 5.003864 6.563836 8.549491	Water blue is an organic sodium salt resulting from the formal condensation of NSC 56820 with 2 mol eq. of sodium hydroxide. It is used as a histological stain for collagen and in Mallory's method for connective tissue. It has a role as a histological dye. It contains a NSC 56820(2-).
91972186	11.6549225 57.264435 24.417465 -37.080566 1.1982634 -89.79881 -8.154755 28.948698 14.046916 25.67334 29.230656 -47.998806 -28.505268 5.1537366 2.2606256 -24.201414 10.457862 0.56756717 -113.229095 41.920006 -54.50204 -72.35399 -39.00307 -67.17368 -42.431004 38.534763 14.525786 57.23193 -22.29184 -44.421036 11.911552 -38.465797 -4.568634 52.973248 83.35334 24.053217 -30.87456 91.56903 -10.955641 30.63515 -55.143932 -15.092301 -4.123494 -14.072195 -55.232563 -3.0198832 -11.425263 33.35786 -17.39172 86.0504 63.979176 3.448647 53.613056 27.550882 64.33673 -22.93824 3.2580197 27.749346 -19.210512 -20.659737 13.941267 -70.65322 13.805787 79.72635 6.7105103 1.1572174 23.65604 4.3428307 19.875544 -28.51743 -2.8372402 13.471563 -58.735924 36.170784 -10.748422 -11.449612 -60.01362 60.3958 5.4093323 22.741251 -62.891617 -38.226974 -12.544726 31.349344 29.512802 -18.808998 49.455303 30.20641 80.62069 -28.57639 7.3173695 18.863426 14.19126 5.4509087 -9.28259 -3.4059794 41.313923 0.14928882 19.344494 13.404733 58.701435 15.61393 -64.851944 -15.072284 -10.541905 25.95213 -2.2103558 6.620146 16.893919 58.784576 -47.639565 28.028938 -21.509356 -5.8984995 62.33699 -24.196299 -25.45314 26.985044 63.48709 52.023876 73.431885 23.193836 -80.034615 -17.055912 37.725246 -115.06381 81.748764 80.59831 -31.286095 50.054867 48.685528 -9.161708 -65.43908 71.4474 100.94884 -0.18311743 35.587368 1.4524609 107.82797 38.68765 -46.675705 -1.5136821 6.0276036 39.098953 113.79714 -91.42235 -32.93242 96.321304 -61.72538 12.85568 37.220695 21.289997 -64.602066 14.484732 -14.384161 38.221325 89.85204 81.40088 114.08967 -18.000305 -94.43649 10.036416 -55.17115 -32.98934 43.082474 -14.438229 116.027916 50.65024 -62.240215 30.488329 43.062138 72.36245 22.52785 -8.039737 -23.096245 0.9086988 104.84831 68.68152 -49.8289 -60.350906 -25.441992 8.329746 -56.599686 10.969838 33.551697 7.7534347 -1.163362 -13.463547 42.977238 37.30192 35.333714 79.05166 0.3929754 18.661694 -4.4019294 25.585962 24.2677 30.419313 19.89618 9.669608 -33.655247 -8.454148 39.510258 64.16982 33.536217 -27.57707 3.9268126 0.8936907 8.481022 40.228645 -2.4582875 -15.909397 -7.925205 -40.851334 -16.349665 19.807297 -36.535706 -8.23444 58.444263 -26.184456 -19.586685 18.16889 -24.775328 57.203777 -94.56755 -27.630535 -47.502636 19.265589 -19.75255 43.452744 4.614329 25.69525 -13.381998 -21.291899 10.667634 0.9620221 86.34412 -1.707478 -62.148373 -23.226944 -4.459597 -14.140957 10.026693 -21.399555 56.39708 12.454959 7.2948914 -27.690447 -25.018488 18.048014 43.197674 9.21512 -23.287956 25.127232 22.772285 16.845343 27.705153 -76.9165 -39.303516 -0.48687083 -12.8028755 -40.88213 14.65964 -21.849884 38.290325 -15.012926 19.740423 -10.783669 63.105965 -26.539236 -11.194972 -5.7907495 8.366909 7.042956 64.213425 86.567566 -19.475588 -49.93647 44.29722 4.7827916 -13.952103 -15.712598 -11.417329 -3.3984585 66.78547 -13.834991 -14.0585165 -21.185652 55.316883 19.554167 56.060642 -14.205721 87.67502 -17.883942 22.30742 -88.523735 3.2933998 -15.19309 46.04913 42.048096	Glucosyl-(heptosyl)2-4-phosphonatoheptosyl-(KDO)2-lipid A(8-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A. It is a conjugate base of a glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A.
57401582	3.6318169 3.558792 -1.8522861 -7.2613597 -6.0145273 -2.608387 -3.6012442 1.9084764 -0.36372474 10.257269 10.149617 -8.717524 0.92260784 8.968463 4.678671 -4.886709 12.34743 -1.6625962 -13.947583 -2.9837422 -0.18283165 -11.666375 -6.714593 -4.8620667 -7.9412045 2.007615 1.5801541 20.279867 -2.828824 -9.236585 0.79600817 1.3778168 -0.1443671 5.209556 13.616488 2.6007571 -2.7076368 6.5643425 -2.9045432 -1.0656495 -0.140733 0.568318 8.599451 -8.8873 -6.93186 2.1385517 0.0036485642 1.3575327 -0.60878664 6.9391427 6.996346 -6.6008725 8.723998 5.512894 4.927605 5.6131225 -3.3508418 3.8318753 -1.8861744 -5.3291445 9.088313 -8.978382 -1.0123578 16.542957 -5.9542704 -1.0407432 4.1503186 1.2857585 5.880479 -3.4693809 -1.6673218 2.8854356 -13.301676 0.8646797 1.9247928 -2.2389152 -3.4725165 8.826234 5.1842995 -0.8064582 -5.852604 -0.31831366 -3.521878 9.028574 3.1545413 -3.5561051 3.4202237 -5.8538384 10.990707 -4.405324 2.679214 1.1543777 4.0099173 1.3833163 -0.27830768 3.544578 3.3646653 3.9825792 -0.2959203 -2.978996 3.9169257 -8.484695 -8.870241 -0.6084649 1.4579631 7.6673527 -4.9862494 -6.9196033 1.0234392 9.402195 -7.893914 6.464153 -5.0806775 -3.3148348 3.0488405 -7.1573906 -2.116838 1.3397431 6.487614 14.446785 7.5815506 4.51273 4.7836804 2.1691885 6.4378443 -18.091997 11.611206 7.1292524 -4.453376 11.354638 4.156399 -1.1613276 -12.168001 5.471151 11.774298 1.8792541 1.84197 5.5195136 19.204916 11.375666 -10.026729 -0.418737 -1.2470753 6.743889 4.0454445 -19.489681 -7.763657 5.4551325 -12.338266 0.32451227 -8.11837 -1.4888296 -14.62305 6.706724 6.2969646 -1.7833602 6.7249117 10.9266205 16.2128 -8.20699 -13.052165 4.240207 -4.711894 -8.892518 -6.207776 1.0100963 8.190951 8.9103155 -9.415393 -0.629681 4.631917 12.40558 -0.6947286 4.012863 -7.2534194 -4.374166 5.6223764 11.018211 -5.662247 -3.0066757 -4.380747 3.2992015 -10.828611 -0.8593074 8.77673 2.0470433 -7.398095 1.4779398 2.2470307 2.6980844 5.0476723 12.089063 4.741067 -6.895258 5.73827 1.543725 9.727311 -0.17640108 3.3529863 6.446244 1.9879057 3.2334101 6.091432 9.166544 1.4718125 0.28927907 5.5068293 -2.168768 3.8176365 3.8596218 -4.514245 2.1848423 -3.8189769 -12.9613495 4.9505467 -0.98699725 2.9784696 -2.246942 5.963976 0.4521945 3.9065375 2.8008974 -7.7139206 2.9558334 -7.6385603 -1.3168963 -5.164791 2.9753084 0.5701643 7.1572256 0.6296856 1.7371861 -1.283731 -6.169252 2.4187462 2.629183 5.451006 -4.552251 -6.2622313 -13.184862 -4.584347 3.8045864 -3.911206 -0.12108962 -6.2875476 1.7087145 -1.6467502 4.5219946 -5.251799 2.190749 2.871475 -0.09977615 -2.4025285 3.280772 2.1026156 4.049115 7.106441 -6.4557266 -0.5029355 -1.6808958 -7.70917 -6.415803 -7.1760364 0.41699016 -2.0466673 2.5485885 4.669909 2.0582113 7.0780854 -4.3502383 -3.0637305 -4.5482516 -0.18931548 8.9838705 4.260612 5.047341 -2.5115056 2.551621 1.71801 -4.386716 -14.796404 4.682165 -3.861998 -1.4639232 3.4619007 -4.4792094 -9.290536 -1.2339528 15.081133 9.2955 8.6913395 0.16861789 13.328216 4.3541775 -4.296655 -13.406941 3.2620802 1.2467841 3.8297982 6.2527757	(8R)-3beta,8-dihydroxypolypoda-13E,17E,21-triene is a triterpenoid that is decahydronaphthalene substituted by methyl groups at positions 1, 1, 4a and 6, hydroxy groups at positions 2 and 6 and a (6E,10E)-2,6,10-trimethyltrideca-2,6,10-trien-13-yl group at position 5. Isolated from resinous exudate of Pistacia lentiscus and Commiphora mukul, it exhibits cytotoxicity towards prostrate cancers. It has a role as a plant metabolite. It is a triterpenoid, a carbobicyclic compound and a diol.
165390	5.4282513 20.314102 3.3026452 -5.666213 5.0556827 -24.124289 -2.7116365 14.15636 6.481319 14.051325 13.871873 -12.537395 -0.55295795 9.918699 6.1149073 -7.072971 9.332362 -2.6016076 -31.785776 14.8949585 -18.576096 -17.570644 -20.568897 -15.153753 -16.8648 4.5692606 4.679225 17.823135 -6.258325 -13.1735 -0.3792254 1.1503341 3.5633466 15.113469 18.837435 6.8044662 4.094823 16.967379 1.0772235 2.0897422 -11.437956 3.3102028 -4.295327 -6.9415693 -17.06773 -0.53013015 7.290529 -0.2985636 -2.1513703 9.428322 19.799397 -2.185486 11.413368 10.648978 18.52717 -3.408313 2.3145711 0.040891767 -7.8101234 -12.735314 4.6537557 -10.272088 11.0461 16.258022 -6.934077 0.29134876 5.875767 1.3289411 5.8180532 4.6676416 1.2736368 9.252449 -21.501669 8.436589 -0.45062667 2.233239 -19.830526 8.243922 5.668037 6.400703 -8.833517 -9.001208 -1.3001025 8.8147955 2.3540595 -3.1448793 11.946916 5.7995167 14.973831 -9.190338 -5.224762 -1.8209301 6.579662 5.8654127 -6.7393193 -0.80736 15.261978 -3.7959619 5.1307473 1.4403905 10.470881 7.664128 -12.176377 -2.253234 0.037492808 -3.3618474 -0.006890297 -0.6252313 6.7520566 21.353146 -16.760504 -5.451477 -11.219266 -1.9098482 12.819349 -3.9053304 -2.7847438 1.4781722 12.613712 12.578654 14.685127 -1.3600091 -23.689264 -0.7515973 10.295556 -19.78321 27.925446 13.549108 -4.297332 19.754549 11.246264 2.176223 -19.165205 19.848475 26.442503 0.52457434 6.776086 0.6415113 27.092125 16.836327 -1.8175949 -6.103471 4.1350055 16.870564 26.52621 -22.514473 -6.253288 24.679184 -23.911724 4.735789 14.741898 0.27766716 -23.421589 4.734448 -5.0834417 4.7897506 19.259212 20.597113 22.792923 -12.4684105 -13.632576 1.2673885 -21.541424 -9.923505 5.712314 -11.356225 30.050926 11.298282 -15.763475 -2.9708462 5.6930056 10.424741 12.381301 -6.1998577 1.6393588 -6.958804 23.6649 9.9551115 -0.095316544 -2.1564658 2.1389787 -2.8250582 -6.314801 -1.6916455 15.35561 0.94369656 -3.406203 -4.6675324 2.400489 -3.1543012 16.231989 10.369996 4.8143744 -5.5519724 -4.894269 7.4412546 3.9499497 -4.3998337 -2.7312307 -1.7895987 -7.93919 -10.523355 12.393938 16.324535 1.2900959 3.6159365 3.2447593 -3.770807 12.428638 13.8609295 5.156142 5.156024 -1.0259349 4.2099867 1.738711 12.708978 -5.4368324 8.27713 12.697143 -0.29663235 -3.1492734 -7.7076974 -7.9844866 8.705478 -15.6058655 -9.601831 -5.4826174 3.0662062 1.5975757 -2.0077908 -0.71606386 12.355877 -6.443494 -5.6886544 -0.35474667 2.9439967 15.865199 -4.2619033 -3.6973877 -6.171939 6.7063065 1.5772148 -1.3512073 -5.9955525 10.618713 -2.9619794 0.8136841 -8.68717 -3.412906 -2.0930219 13.304759 8.542989 5.1320767 0.43725553 -2.4277728 8.786478 3.6872427 -20.458382 -3.8269367 -1.5851542 -4.315448 -9.086627 -4.8135486 -3.1274173 4.343332 -3.4858437 9.155412 4.239212 7.938617 -6.5614843 -0.9243873 6.673276 12.764226 -2.2103605 21.595888 3.0262182 -3.4150803 -12.090494 -0.7004465 2.5833628 0.36489582 -6.2381096 -8.225333 0.7874488 10.449344 -12.012134 -0.7955377 -6.3270206 8.705101 -5.8005013 14.475031 -5.243363 15.207377 -5.353717 1.238679 -17.461838 -2.6959422 8.393143 6.7042727 6.9891214	Methacrylyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of methacrylic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a methacrylic acid and a coenzyme A. It is a conjugate acid of a methacrylyl-CoA(4-).
25245609	2.911373 5.723875 4.096373 -6.3582563 -1.2316294 -9.49988 0.8006739 5.8664784 -1.6056108 5.1156588 8.429158 -3.1624331 1.0433936 -2.4757159 -1.0302222 -6.7218475 2.1206312 0.33413216 -9.434747 4.681977 -11.196961 -9.053112 -6.0349307 -8.843849 -7.413305 3.4992344 6.528905 5.1341295 -5.360464 -6.190556 -2.3577914 -4.114365 1.0768117 8.910513 5.1684785 6.2351727 3.1399002 6.8815665 -2.0351784 9.429761 -5.381909 -1.9162986 -2.3481693 -3.3256762 -7.762471 2.140954 3.7334914 0.5376376 -5.0440445 2.810468 10.222699 2.2261877 4.309765 4.7431707 8.521146 0.6383812 4.2555623 0.9213631 -2.602761 -3.9100513 4.145034 -3.8255801 6.207323 4.903215 -1.1237481 1.1666453 5.709849 0.6486822 3.370876 0.015373692 0.2725536 7.0241566 -10.056268 2.1597705 -2.7319343 0.23826772 -7.5916357 -2.4651692 2.0733278 2.8648188 -5.4704337 -6.275043 -3.390161 2.6595874 3.6566982 -3.0936425 3.7693386 7.14549 5.148173 1.3945351 -1.7617109 0.9451266 0.30870697 4.6824803 -3.3775086 2.8167703 6.9827957 -0.05685462 0.87996584 3.2788734 5.887967 4.669549 -2.431203 -3.1422875 -3.498978 -3.5483537 -3.4756641 -0.023566842 3.2145863 10.039843 -8.122156 -5.369875 -6.1607766 0.88190544 3.725666 0.4212651 -0.058544338 -0.41698754 2.5227132 4.5839567 7.311185 -3.0293787 -7.83176 -1.4722283 2.6257722 -8.929455 9.482273 8.972108 1.1158488 8.190098 7.909329 -0.77152824 -7.5426345 6.6182694 7.473163 -0.6969585 1.3026459 -0.58964825 13.674637 2.1091013 -2.9590256 -3.7630231 3.180759 8.642216 11.0674095 -12.7239065 -0.98601085 8.361192 -7.207454 1.457902 2.9581075 0.8313132 -7.413299 1.7440869 -1.2994736 0.9150176 7.207279 6.766772 8.801555 -3.2247908 -6.91895 1.9648405 -6.367116 -6.4555593 3.482615 -5.9386683 8.293773 4.254538 -9.378435 0.04884492 1.9154205 7.98199 1.8580382 -1.3269705 -0.28652823 -4.497113 14.114304 9.523593 -3.6192465 -7.9929566 5.650545 -2.1467254 -4.1034846 3.4434078 3.9437344 0.26913002 -1.8899918 1.196104 3.7531414 3.7641754 5.965313 8.886919 2.0914054 -3.0904686 -3.3879797 2.9831507 4.8100667 1.1913334 -0.9155592 -1.1072465 -7.1377153 -3.6413748 5.590089 7.536124 -2.3106794 -0.37771863 2.9804063 3.2297158 5.4907093 6.1297097 1.9154412 0.49982983 -0.5472044 -0.3566407 2.5433033 3.7604933 -6.8213463 2.0004878 6.8769045 2.8264046 0.62775624 2.6190364 -4.2081137 3.9609466 -9.314956 -4.3617606 -1.6527971 3.9413433 -3.6907582 1.784339 -1.2524016 5.248311 -6.670111 -3.4304693 3.372734 0.56051147 6.705679 -2.3962169 0.12765518 -0.08726363 6.6866903 2.9791644 0.21584283 -4.8480687 6.1935763 -1.1494013 -0.08424457 0.035471357 -2.7747626 2.9048045 8.032272 5.0058002 1.78362 2.678212 -4.7280517 0.9275467 5.4210277 -6.608331 2.2338402 -0.20796761 1.3294698 -4.4546843 -0.85251224 -2.9642959 3.0404468 -0.5060921 4.0708065 3.1474779 8.246516 -6.127848 -0.36156878 2.4565854 7.3706884 2.3823779 8.500084 0.5025637 -1.3789612 -3.4970043 -2.552204 0.58754873 -1.9141909 -0.8647287 -7.038574 0.022574347 8.759766 -2.039804 -0.35285807 -0.69266146 4.800069 -1.1376795 12.993956 -0.7498381 7.5858197 -3.262454 -1.6956567 -8.801674 -2.1234415 5.3207955 7.528882 3.7282543	N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate(3-) is trianion of N-[(R)-4-phosphopantothenoyl]-L-cysteine arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-[(R)-4-phosphopantothenoyl]-L-cysteine.
129626758	2.3019288 1.4877764 -0.6690757 -2.146723 -2.9465337 -3.3394248 -2.4612167 -1.6596396 2.6162758 4.4062667 3.589612 -2.23777 -2.7482467 6.634328 1.3559542 0.9640934 8.72949 -1.6157155 -7.5025563 3.129293 -3.0103006 -8.332613 -5.2790747 0.9214083 -5.3587613 0.8000442 -0.2821836 9.200004 0.4384488 -4.5422225 1.9199255 1.4247768 -2.337886 3.3146067 8.132686 -0.880826 -1.0608535 4.377819 -4.623434 -1.18828 -4.7735844 2.7408402 7.3388643 -2.3864713 -0.12167425 -2.2300236 1.3353696 -1.0183946 0.052222654 3.7684963 3.9531658 -3.3464606 3.7345562 -2.9749396 1.9588604 6.285881 -1.392503 5.11494 -1.5895259 0.5381028 4.5056543 -3.8512065 -1.4100842 8.255208 -2.8069034 -1.5857934 2.4015555 3.6662388 1.7577477 -2.6714878 -5.207381 1.6272591 -6.113723 0.2251788 2.8890707 -3.7338037 -1.4316628 5.1451397 1.8076471 3.5225246 -3.6262624 0.04376541 -0.39398012 5.354045 1.5254453 -5.7465854 4.226605 -3.3321054 7.0183964 -2.9191506 2.2079518 -0.58671355 -2.0432122 0.92741174 -2.5906584 3.4532568 -0.45771876 2.2916389 -1.6224921 -1.9741962 3.2696795 -6.735141 -5.393268 1.2168609 5.3211527 3.3968413 -4.0836406 -5.420158 -4.8740635 5.788673 -5.3925486 2.6781573 3.809641 -0.7284804 5.923293 -4.853735 0.44801652 -0.23784018 3.4208524 4.3396544 1.0281653 2.3114917 -1.6620578 -0.4561364 4.6701026 -8.633355 6.894863 1.7232707 -3.6003394 5.886817 1.7457986 1.1539418 -7.000266 2.8214157 7.196068 2.3783305 3.9481626 2.4767473 6.199108 5.273792 -3.7063107 0.3743778 -1.1678183 0.6908826 -0.20523253 -3.2190852 -4.453151 4.6602135 -4.0326147 -0.6653073 -2.399136 -0.79300934 -4.345691 2.217898 2.3642983 -1.1943493 4.1527944 2.3666883 4.34319 -3.7940784 -4.3186564 1.2520468 -3.3997474 -2.081986 -7.3604355 -1.1823347 7.945225 2.157521 -4.6349726 -1.8198754 1.1148056 4.4739747 0.6654348 1.5193415 -3.6465719 -2.5082455 -1.0892813 4.611784 -1.1315749 1.3249358 -3.365877 3.3173454 -4.8322544 -0.728957 1.8862066 -1.4746604 -2.7526858 1.4884539 2.295266 1.2800745 4.5838895 4.0118275 2.4623814 -3.2723868 4.3503723 -0.27998173 3.7963862 -0.41317752 1.9647075 3.8127701 2.7469156 1.131974 3.2252426 6.0832806 2.8398058 3.0232174 2.1656284 0.5828825 1.1993903 3.990731 0.29424444 -1.4859408 -3.1389298 -5.228925 0.25825113 1.7943543 1.6579673 -1.0296531 -1.3209743 0.9272646 2.7761953 -3.3561757 -1.3538918 0.40878257 1.4800336 -4.312628 -3.3464813 0.75073093 0.1544346 3.929768 -0.4950966 -0.8800274 2.3239522 -0.6830248 -0.09724207 1.490294 1.54509 0.31503344 -1.8670698 -5.1235886 -3.3168395 0.1864675 -2.7772102 1.7539554 -2.8404462 -1.1586107 -1.4157519 3.6062918 -1.1895869 -5.119166 1.5134755 0.2559747 -2.145423 3.7276402 0.47804096 5.203544 3.4088311 -1.8462973 1.2366626 2.7331314 -5.744633 1.589432 -3.1963177 -1.1964726 -2.6106858 -2.6283162 0.8445511 -1.4041936 3.311741 -1.5508313 -0.37489593 -2.7003946 -2.756552 2.2877557 3.694569 -1.6596383 -2.3782923 -0.7698924 -2.1739123 -3.3544369 -6.179396 -2.0788832 0.98812217 1.6688323 -1.5359443 -4.3507013 -7.7776513 -1.2746271 6.425624 3.219624 0.7544073 -2.7853115 8.744432 0.2681795 -3.2919428 -8.084552 0.8161849 -2.1777503 0.59821856 3.7993596	5-hydroxy-alpha-gurjunene is a tricyclic sesquiterpenoid obtained by formal hydration across the endocyclic double bond of (-)-alpha-gurjunene It is a carbotricyclic compound, a sesquiterpenoid and a tertiary alcohol. It derives from a (-)-alpha-gurjunene.
24755585	6.406886 7.0641704 -1.9977514 -3.9120607 -5.8288736 -9.329157 -5.2153826 0.92470515 0.03621304 10.053427 7.706967 -10.445809 -2.244786 11.407695 1.1787795 1.5323912 9.116876 -3.8351636 -13.467061 6.968004 -10.323673 -10.266345 -9.655216 -3.3273704 -12.212267 4.3258777 3.5656176 18.150824 -1.4870931 -8.021458 1.9427204 1.4280007 -3.3190398 8.724185 15.747242 1.7811269 -2.6738803 4.8049397 -7.7192454 1.8172593 -7.032122 -0.85019135 9.66043 -0.34488827 -4.6372123 -1.5936065 3.8080723 0.074049175 -2.3160968 8.570707 7.117105 -4.1198926 6.988786 -1.8022298 4.499602 5.4082103 1.0939165 7.9706273 -1.9044224 -1.6183306 5.8642716 -9.968295 -0.44773188 14.302799 -5.30804 -2.0487158 4.692067 5.963483 2.6747277 -7.3305035 -4.751859 5.528549 -8.302406 0.73911774 3.0680149 -5.4158416 -5.3991275 10.682259 4.3163137 5.5589952 -5.929139 -2.3735964 -0.89902294 9.8234215 3.2148607 -10.147379 7.1158776 -4.3350744 15.52962 -5.0972857 4.400697 -2.9388518 -2.8066006 2.0575166 -2.8758597 7.3548303 -1.3069884 1.5821222 -4.803092 -2.635238 3.3418548 -7.3678126 -10.297785 -0.9258573 6.771648 4.2203493 -11.109882 -4.443567 -6.0242014 8.893683 -11.283529 0.5894525 3.8919032 -0.73500234 8.032078 -7.8990154 -2.2081962 2.4984872 7.9281397 9.84904 5.5740247 4.722182 -6.283751 -1.663919 6.493418 -13.447934 12.777567 7.8815866 -8.239302 6.5126514 6.152788 2.5330899 -11.651105 3.0963418 9.11945 -0.28016025 6.01447 3.5390143 11.661675 6.665826 -7.425105 1.3266106 2.0915742 6.499938 3.261805 -6.4307795 -7.461188 7.631906 -6.2715473 -0.047100425 -3.1054292 -1.7632861 -9.755408 3.3501801 6.327976 -3.1769624 8.038311 6.1985054 9.130208 -3.7076864 -9.962137 2.8193564 -6.8605785 -5.739035 -11.611493 -2.0921276 11.438317 3.4140537 -6.0006504 -3.0432858 -2.1634746 7.777343 1.1585174 1.668976 -4.5295353 -3.439808 3.8239422 12.312853 -4.992929 -1.922818 -3.5318608 6.1142855 -8.351101 1.5977038 6.334315 0.6112633 0.3406516 -3.0569222 5.1570663 5.324046 8.501737 9.971151 5.0523467 -8.582656 3.5394394 4.8294473 6.858159 1.9937872 3.4569762 4.6929073 4.976139 3.811936 7.844636 7.483366 6.997767 5.0087595 2.584871 -0.7392744 3.6113021 5.833012 2.635045 -2.9869823 -7.0857587 -5.9519844 -0.362083 3.9618018 2.4698863 -3.8835697 0.067163505 -2.1388154 3.3621032 -6.36085 -3.7790265 1.8163935 -1.7855223 -7.410933 -7.792753 1.810984 -2.7454448 9.20364 1.0143088 -1.2740729 3.398839 1.1635337 4.467065 1.6361145 5.9362803 0.02749458 -2.1404147 -10.112741 -8.295388 -1.4516914 -2.4200184 1.7737528 -2.3158352 1.6902916 -4.0637684 4.0545683 -4.0047636 -4.73635 5.5899687 1.4425415 -2.0397558 6.070933 0.9676751 7.0697875 6.190135 -5.530935 -1.2131425 5.412607 -5.6017876 1.1208214 -4.8584366 0.16050646 -4.0343823 -1.6184477 4.414808 -2.6516378 8.138531 -1.0746812 -1.9263496 -3.7082515 -5.8489065 3.8674643 11.585617 2.0456355 0.111560866 -3.0882666 -0.5864829 -6.8052373 -9.191186 -2.7545862 1.2203234 1.7136049 3.8166597 -8.736428 -13.848366 -2.765221 12.076279 5.261547 2.9606843 -2.2519128 15.372192 -2.8836615 -5.7389636 -14.405838 -0.40260407 -2.4693413 2.8950794 5.0116777	3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
21158511	2.2172847 5.0312324 0.72765046 -5.3575172 -0.6128715 -4.9105973 -2.932271 3.5173464 -6.2756724 4.7287397 6.9671817 -7.106705 2.9386318 -0.6243739 -0.24586572 -2.9336495 1.4630895 4.5077124 -9.500095 1.240682 -3.2212203 -3.4979026 0.34811583 -10.072808 -3.6297777 5.2230444 1.6340994 8.27988 -4.8188887 -5.1060753 0.36806256 -4.4150596 -1.5122417 4.9811335 8.534527 6.4831724 -2.3196154 9.225554 -1.4450113 6.382795 -0.16130547 -7.370962 -1.2162578 -1.7289047 -7.9605145 2.0689373 -1.1874692 2.3795123 -1.9669403 5.0435667 6.308684 4.4059486 5.3006945 5.2456374 3.2972102 -4.977982 0.04482487 0.46091014 1.0768878 -3.469502 -0.83524054 -9.048067 0.87492925 11.090167 3.233609 1.6686378 1.3626674 -0.96662337 3.0687234 -4.628694 2.4373221 -1.0339011 -4.2142153 3.0004861 -1.7397172 1.6113789 -1.9036138 5.9718575 2.8826294 1.8085306 -5.34528 -0.45612752 1.7690057 7.6462765 1.8876138 -1.9632227 0.5198238 1.5406923 10.189823 -5.533939 2.226804 3.1484354 5.734826 -1.372754 -0.42125368 -0.084293514 -0.10379421 0.022987029 1.9572806 4.6141458 4.157256 2.8295243 -5.108417 -2.0660863 -6.054821 4.398414 -1.1389241 2.2794738 3.1914272 6.429766 -4.338665 1.9627571 -8.224952 -2.5873842 -0.44320983 -0.111524045 -3.8275254 5.6612725 5.842719 8.618998 10.2512045 2.545268 -1.413029 -0.27201128 4.960728 -13.360152 7.0399804 11.1894245 -2.8632157 6.318155 9.662615 -5.1716714 -4.392814 2.9256034 7.1646256 -2.957403 2.4896848 1.014961 11.810791 1.1815403 -4.5374866 0.93246806 1.4131043 4.675441 8.89021 -13.678993 -4.0020523 7.8617945 -6.6677065 0.438376 0.042668372 -1.5454721 -8.148882 2.881552 -2.0886695 2.2993326 3.695794 7.749802 11.755196 -1.3261193 -9.1352 3.8547564 -2.583441 -5.4997153 6.619367 0.57847285 4.5608754 7.9034 -3.790619 5.0737586 1.5352577 7.8418703 -0.36912182 1.9110079 -1.5941006 0.547127 11.780098 4.552883 -8.996753 -8.8811655 1.1784155 0.9156958 -5.168899 1.198218 6.95926 3.5626774 -2.9502656 -0.87766373 4.887565 6.847034 2.1245823 10.608258 -0.5272048 -2.1327116 1.2397172 3.406995 3.3100603 4.6145406 4.3901296 1.2999861 -3.1688144 1.1430657 2.4852285 1.1655351 1.9915253 -5.394893 0.8051231 -1.8168666 2.3897078 -0.04057342 -2.4647758 0.98468006 4.788294 -7.4991045 2.5346544 -2.283133 -3.454192 -4.11158 6.9801736 -4.0915666 -3.6841836 7.288366 -4.881115 4.3477635 -15.057885 2.9752252 -6.309027 0.30360657 -4.9338136 5.9092045 2.5256693 2.1576772 -2.6808238 -3.8179834 1.8912605 -0.35285535 8.326957 -1.3951592 -5.637517 -2.8917804 -2.3174467 -1.499909 2.2807386 -1.3850698 1.8567207 3.0178351 -0.42383355 -1.4718553 -4.4092164 8.382073 6.8133817 0.4759584 -1.3887117 3.2263365 1.7588444 -3.847891 7.1997547 -4.800716 -5.9452252 -3.1159482 2.405697 -4.8077254 -2.6130657 -3.5787735 2.8781753 1.4325752 4.379412 -4.3026295 7.330574 -3.130116 -3.4838178 -2.8301995 -0.40132043 2.4278343 0.49194613 9.79304 -2.4485698 -1.0467894 5.969838 -4.1871767 -6.0602746 2.4463344 -2.4298751 0.37009442 7.6790457 4.5878825 1.0059515 -2.591781 6.0756764 6.238962 5.8875427 0.8725185 5.2214136 -1.8095434 2.3524516 -4.2641773 3.3487396 0.10308264 2.714494 2.8313828	2-hydroxylinoleic acid is a 2-hydroxy fatty acid derived from linoleic acid. It has a role as an Arabidopsis thaliana metabolite, an antineoplastic agent, a PPARalpha agonist and a PPARgamma agonist. It is a 2-hydroxy fatty acid, a long-chain fatty acid and a HODE. It derives from a linoleic acid.
50909876	-4.4245687 13.170647 6.889298 -3.356309 -1.5701184 -28.519796 0.41510588 -0.92925185 13.749889 4.511675 1.2711134 -9.949242 -14.781225 12.55873 5.952688 -1.6574512 6.2945213 -10.991744 -36.47473 16.461159 -10.902735 -20.422962 -13.563726 -7.9922004 -13.077806 4.7282124 2.5097208 9.226721 2.1575685 -9.728945 4.5289874 -4.68923 1.5883362 12.178419 25.11877 1.1646144 -7.972465 14.793458 -0.42804548 0.23944278 -15.670502 2.5028841 -4.4376464 -0.54050183 -4.47855 0.2214756 -1.5193208 10.440612 -1.3824129 29.497116 10.343069 -3.0095594 12.804754 0.41610822 19.33139 1.0118645 -2.7479143 13.814628 -5.964775 -3.5151575 3.6762059 -12.043389 3.6143632 10.264646 -7.5347133 -1.3989091 7.1425915 5.99312 -2.363394 -10.253106 0.08392987 8.390734 -12.198138 6.279634 -1.2575848 -8.124331 -21.14455 16.355793 -1.3460027 4.5423713 -13.029886 -9.47839 -5.7294416 4.4848247 7.9435883 -4.4605308 13.4680395 4.980197 13.815869 -4.575949 -1.5509986 -3.8840961 -1.2613212 2.7357955 0.008659902 -2.990696 8.620079 6.1921945 -0.4451747 -4.1584177 13.746729 -1.1029586 -17.833693 -3.1136131 11.837219 4.0579453 -2.8032577 6.1072874 1.5687102 4.674982 -9.79499 5.006433 3.970575 -3.99738 19.705881 -13.032851 -8.098159 7.3934526 13.911709 10.78553 13.273747 6.415385 -17.940798 -4.1643596 7.027123 -25.703856 21.14672 13.338799 -17.925735 9.322325 0.5628323 5.4788303 -15.8885565 20.205526 29.580849 5.193165 5.7026076 -4.53734 22.376886 16.131908 -13.436982 0.05995682 5.383061 6.1422334 30.687283 -11.527717 -10.200457 21.003325 -16.374454 3.943712 12.188265 5.437857 -15.606028 5.853428 0.16743323 8.673922 24.379116 14.10037 26.407366 -6.9443655 -23.178764 1.508321 -10.346568 -2.2640424 7.644926 -1.9694314 38.660378 8.2224 -11.857231 2.4059777 10.081808 16.864067 9.862241 -4.904716 -6.062742 2.0352783 18.69178 17.958464 -6.037489 -5.605499 -15.170474 1.3846211 -14.869187 1.9817343 3.1423013 -5.24193 5.7742677 -9.558453 6.2725544 0.23296896 9.090246 9.537312 2.6462438 7.451783 2.3332465 9.837053 2.9873457 2.279962 2.5504112 1.7516743 2.8266094 0.83061445 9.261827 17.528797 9.754602 -1.6330295 -5.993939 0.42668682 -0.1656116 10.070919 5.279888 -4.1635303 -11.04178 -4.423714 -8.343451 11.12769 -3.2084997 1.8359283 8.1982765 -9.985655 -3.8624449 -2.5901785 1.2565866 13.706459 -7.6224008 -12.558388 -13.43063 5.115184 4.4849324 6.9960995 1.8269318 4.1352606 3.4745014 2.7879524 -1.6389893 -1.8351047 14.867135 0.47657955 -19.877642 -8.800059 -5.2713013 -3.7563238 -0.38467586 -3.4001288 15.376216 5.0412326 -0.6469052 -9.788052 -3.631442 -1.6887758 6.2421894 5.341986 -7.9098973 9.053375 9.902959 8.296328 0.9896881 -19.476406 -9.050303 7.680847 -9.307501 -8.228526 4.2456627 -0.79238313 3.2721148 -4.1079397 10.379942 5.2271786 13.4628315 -4.155284 2.5305228 -0.15903777 -2.8028507 -0.7905391 22.979822 21.750593 -2.042315 -10.566152 8.852912 7.653847 0.5103022 -3.9094803 2.0558796 1.5406328 16.438099 -10.691555 -9.422092 -5.205115 17.94752 5.804661 5.2663164 -7.6117043 25.030962 -6.449007 4.4540353 -20.944197 -5.1545563 -5.537145 11.085438 5.713088	Alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol is a glycoside formed by successive (1->3) linkage of galactose, glucose and rhamnose, which is then linked (1->4) to D-ribitol. It has a role as a hapten. It is a glycoside and a tetrasaccharide. It derives from a ribitol.
91826584	-9.771073 25.266602 12.787019 -1.5462435 2.412024 -69.47743 8.369334 -3.1630583 43.00829 14.201998 -3.0198982 -16.47786 -36.137695 27.412628 19.568567 -8.31162 20.150576 -30.367605 -86.28761 39.773296 -21.210644 -53.80246 -38.133537 -15.66143 -33.39704 9.072362 6.6405044 21.736092 6.8609276 -21.093224 8.661077 -5.6077375 9.635162 30.753733 62.16805 -1.6070137 -17.684341 36.040207 6.2484994 -0.49982983 -39.6068 13.962371 -8.013585 2.8497994 -9.694424 -1.5707067 -4.107643 23.127552 -1.9748023 74.53006 24.64664 -11.340231 35.56617 2.3870816 55.48054 2.5081654 -15.095025 34.674496 -13.909456 -5.3711634 14.525517 -25.457191 2.0635695 20.262436 -21.216187 -0.88033164 14.91994 15.922963 -2.3139293 -28.3017 1.3968723 15.386139 -37.13521 17.188831 1.1624135 -23.678562 -61.0265 40.563026 -2.983393 10.203785 -34.930504 -24.018606 -17.790777 10.708039 19.369003 -8.092697 31.037191 7.450279 26.761436 -13.1325035 -5.766762 -1.365867 -1.9362118 10.583203 -6.9528885 -17.369884 29.238054 10.835117 3.4742055 -14.079502 34.408173 -5.0804305 -47.109913 -0.9624932 34.54295 16.414549 -3.6143773 3.0167673 4.55978 16.900743 -26.351105 23.000381 14.5996 -6.9933734 51.49852 -33.771713 -14.179875 18.16244 36.909878 26.620745 33.018574 12.408284 -39.075848 -13.272573 22.349459 -70.984215 58.04888 26.716434 -45.8003 27.804596 -1.2032125 12.711559 -43.546898 58.196445 75.27731 16.983349 18.383907 -12.684278 51.37238 49.146328 -29.453516 -0.85107297 11.875742 13.305478 75.58579 -23.635174 -27.548943 56.230587 -45.252018 7.4788465 31.26538 15.215745 -32.624878 14.092396 -1.6844049 20.136772 64.166916 33.72112 67.89682 -16.755522 -63.75056 5.3871512 -29.058727 -0.44042206 20.226765 -8.205241 98.38772 27.745663 -38.22326 -1.5487291 29.49092 40.78257 26.566706 -7.0565577 -11.45587 2.4809916 41.970226 42.485596 -10.55655 -6.3012643 -39.367725 8.202868 -34.970345 -0.101870306 2.9482045 -14.695663 9.799915 -27.957787 11.779265 -4.0535936 22.023554 19.096394 9.14311 24.208956 5.069396 23.8925 5.385693 2.6268263 7.700161 8.280981 4.121639 -4.6001244 19.677057 48.34675 19.010916 -2.7002394 -10.137649 2.933269 -2.2279067 28.025843 7.2635684 -10.427114 -27.94399 -14.970311 -19.432707 29.61334 -5.282177 1.717161 14.896974 -21.704346 -8.411155 -5.1433787 -0.23797907 32.230125 -14.003656 -34.684093 -34.789425 9.979084 17.875479 15.942831 0.8914794 9.197844 11.158514 5.3082104 -9.39378 4.6083827 38.812035 -3.1429095 -48.965767 -22.537079 -12.56041 -5.272195 -3.1150417 -7.6787224 30.265398 9.403922 6.5994773 -25.834349 -8.164835 -10.31832 11.9829855 11.460384 -23.208689 22.239622 23.536575 31.045855 0.06938328 -51.601097 -22.47252 15.62315 -27.585304 -19.757454 7.9432635 -4.5701604 7.3302526 -13.66057 24.561031 18.500528 34.78403 -6.0637913 3.7241497 -0.1067682 3.9068282 2.2590802 53.096863 47.886875 -5.8995376 -23.561956 25.326155 22.858276 1.4578221 -12.020408 7.9044404 2.743806 33.40647 -30.798283 -21.884504 -16.267773 43.119453 12.093607 14.403332 -21.116747 60.63665 -6.347938 14.587508 -51.02072 -9.219692 -14.92528 27.430117 12.483445	Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)-{alpha-L-Fucp-(1->4)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)]-beta-D-GlcppNAc-(1->3)}-beta-D-Gal-(1->4)-D-Glcp is a nine-membered glucosamine oligosaccharide that consists of the disaccharide beta-D-Gal-(1->4)-beta-D-Glc, to the galactose residue of which are attached alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc and beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc groups at O-3 and O-6 respectively. It is an amino nonasaccharide and a glucosamine oligosaccharide.
20849104	7.5310116 11.194176 -7.254501 -5.410176 -10.467325 -0.35741377 -4.438679 8.790175 0.19225818 -0.99656427 1.1362232 -10.345917 8.620803 31.549788 0.48446748 -5.9084234 17.442163 0.8582485 -12.006302 4.9350057 -10.746878 -7.9134865 -4.40229 -14.613901 -6.82189 1.269202 4.555016 18.594194 -9.470766 -4.030462 -8.860935 -0.86905694 8.511304 10.991559 7.8919525 13.842218 4.0490146 11.468753 -5.5749326 6.0077405 1.5339577 -9.921526 6.306884 -14.23318 -3.823829 1.3861396 8.373757 -7.2579064 4.5318227 0.63985765 7.054902 -4.7440286 7.1644254 15.283172 1.7065372 1.656501 1.157718 -9.654256 -4.9730425 4.184443 1.0540738 -2.5753055 -6.3305845 11.856191 -0.137393 0.2858414 -4.7550507 10.233158 5.104703 -7.5643153 11.99758 1.744289 -10.669748 -10.083756 -2.2227566 -5.219962 -8.980742 13.654673 18.483458 13.224447 0.8902982 -14.75057 7.183666 6.9768777 -0.9961851 -2.1842213 0.4412285 3.7897534 6.376378 -10.321337 -10.74487 5.8096743 6.703193 -1.4834884 -5.4132786 10.705466 -1.5899847 -0.9298927 -4.139047 3.1519823 3.8507063 -19.569426 -17.2511 -7.978934 -3.8098068 2.8077424 3.5701163 -7.7815547 4.5363445 1.4293268 -4.64574 0.37875462 -11.859412 -6.8647738 4.2380815 -8.719271 6.2592573 -7.8001533 5.9166183 14.898036 11.200883 1.0506641 -12.973663 -10.694246 7.834331 -17.121655 11.4948635 -2.476292 -2.2803798 10.101592 11.332333 -9.164928 -19.691322 -3.0417707 22.306751 3.0197196 2.649159 0.9790133 20.970734 16.212614 -8.591816 -6.616557 -3.1789227 15.098206 9.016608 -10.664413 -2.4714954 7.4344044 -9.051597 4.9658966 1.6538132 0.6221274 -34.13773 -1.0938141 -2.622344 -3.753918 10.669099 10.987991 6.7141066 -10.890192 -9.727064 10.850032 -9.153306 -12.793066 2.173143 -6.355295 3.196827 9.791521 2.897984 2.9613426 -7.0247726 0.11026742 7.395754 -4.031041 3.4385548 -2.035416 9.334539 8.294612 3.8108296 5.4809217 13.488899 -3.087967 -5.4971714 -5.5267935 11.564253 -12.32298 -16.112022 7.0624485 8.033685 5.159981 20.70076 14.1092415 -0.4620524 -5.5922313 -9.687606 5.9943027 3.8870397 -7.2199717 2.0137815 -4.6071467 -5.5218973 -8.663346 10.552257 4.488398 -5.7306776 2.8786297 2.1193614 -7.622451 10.516779 5.271366 0.40205917 13.681199 4.423836 -2.3130944 12.164084 -6.3652143 3.3225014 -5.079095 1.2827381 1.1356529 0.30865476 -6.9813743 -10.9593935 4.935944 -20.103706 -7.468767 10.951172 -10.465656 0.9957408 -12.752728 3.767431 5.721134 6.7162457 -11.9302225 6.237492 -2.1596355 10.573786 -1.663382 7.5553455 0.4432835 10.8818 -11.144077 -8.910749 -4.5288086 -0.29994267 -4.083625 7.1449943 6.575786 -0.29234147 3.0983353 11.098666 8.072382 0.031431302 1.7877867 -3.126306 -0.3467276 16.87176 -11.096531 0.82271403 -13.469807 4.0597363 -8.692987 -9.943501 3.288165 -19.316906 10.686717 2.4748108 -4.2314944 3.6472745 3.6206915 -4.489649 5.1572547 11.93047 15.891108 2.8654766 -8.811525 7.067713 10.245167 -4.8258905 -13.296225 -21.052212 -6.313881 -13.901989 1.0539734 5.9969263 -10.352737 -1.3245225 -1.6137953 14.204651 -7.45079 7.198068 2.982085 17.156286 -3.4133403 -1.9892228 -6.0499578 1.9028084 2.1250455 4.605306 3.4235275	Protoporphyrinogen(2-) is dicarboxylate anion of protoporphyrinogen. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a protoporphyrinogen.
44335549	0.086128175 6.167747 -3.2466013 -1.6203818 0.34593913 -7.194025 -5.197347 1.959334 -2.3361063 2.4092176 4.9622374 -3.9879484 0.7988183 7.527808 3.951145 -0.6072556 4.934356 1.5320851 -8.242843 3.721237 -3.1238246 -3.8241029 -0.94427335 -4.1546183 0.46308503 -0.49188825 0.17866045 7.871089 -1.3047408 -2.304532 -0.71052384 -1.2616351 3.5453453 3.019994 1.3483592 2.4994476 2.6790001 0.75786763 -0.9955734 -1.7875198 -2.0406842 2.632897 2.5374918 -4.7027683 -0.22579107 -4.3872247 6.8842006 -4.4713745 0.15039039 3.2763162 5.6631756 0.3442515 3.282685 2.6380677 -2.7364457 1.8833892 -5.34195 -3.8895018 -3.9703686 -0.38140234 -0.5313435 -0.6206525 -2.6752207 2.051834 -0.7657869 -0.009776831 0.32448256 2.7908049 -1.5060887 3.5681615 1.0574121 1.1826701 -0.3068273 0.61347765 0.44488508 -3.5170834 -5.391326 7.6000066 6.2528067 5.7557683 1.9200535 -3.620667 0.91141397 -0.2844371 -1.5325103 -2.2250547 0.06652838 -5.0218134 7.528277 -2.8161426 -0.30125988 -6.3962564 -1.1911633 0.93984073 0.11810556 2.0392199 0.07530142 0.6160649 -4.976042 -0.8995732 -1.3056704 -6.69527 -6.6166935 -2.1568503 5.8326163 2.3308299 -1.1293316 -3.9260805 1.9015323 -1.4599276 -2.8312256 -3.1445444 -2.581846 -1.8896106 6.9437547 -4.3852863 1.912355 -1.6194484 1.6887362 5.7552514 2.15067 0.04649489 -4.6946545 -1.8062487 8.570093 -6.341701 4.5876493 3.712484 -2.1071217 2.4672897 3.0419343 1.1308407 -7.02863 1.0906608 8.483835 4.2757735 -1.6041778 -3.9563427 0.26938483 6.755464 -1.9835742 -0.9725956 -0.2513878 5.351858 7.9318957 -4.6262646 -1.7750857 0.72493684 -6.314082 1.1834593 8.255472 -4.474647 -12.577248 2.8779612 -2.008536 -0.2758243 4.321586 0.011403143 -1.0704916 -7.8767457 -2.0323598 0.97090214 -2.3723106 -2.8067312 4.2550526 -1.6464883 10.493516 4.0480585 -3.2038007 -6.092896 -2.0151863 0.26813203 5.7588744 -1.5285977 1.3070974 -2.5275965 2.4747603 0.35485289 -3.9828486 3.3136902 5.1915593 -1.4245805 -8.058811 -2.8482165 3.0220764 -1.0585583 -5.144829 1.6097264 -1.072118 0.28318125 3.7017787 -1.455723 0.8931578 -0.9468887 -6.336749 -1.2382511 5.016224 -1.8248034 -1.0826498 0.12800358 2.1621318 -9.621984 2.5085044 4.422244 1.7877022 0.7374437 -0.270908 -2.8040907 5.6515365 1.7333755 -0.69279695 5.883019 0.5246057 -1.3742313 3.271761 1.2048091 -0.8438837 1.843084 -0.71525395 -3.5801723 3.136509 -8.306033 -4.0270185 -1.2675347 -5.128659 -1.3554529 5.3094482 -1.8843262 1.5014777 -2.9675045 4.146612 6.384627 3.9099798 -0.2145539 -3.2595887 -0.7091255 -3.4779773 0.15126309 0.67202103 -3.869362 -0.9438356 -6.895792 -6.033851 0.124954954 0.7949227 -2.4064636 2.264881 -0.4620548 -2.2618372 1.1542747 1.9239818 6.982566 2.277462 -0.27446625 -2.8693635 -0.030027308 3.8906014 -5.6931295 0.03170015 -3.8486838 -2.1562927 -3.6436543 -4.8927097 2.2838156 -6.7717032 -1.0468901 -0.5094216 1.2801208 1.0978779 4.4137425 3.570112 -2.0016391 0.94770634 8.464976 7.273265 -2.363558 4.24521 4.7395563 0.49513072 -0.5440272 -9.787781 -6.4028215 -5.214248 6.8058405 4.2229285 -5.256891 1.7382686 -1.207772 7.2503843 1.0462607 0.14927636 0.59880155 6.9458933 -0.7864724 1.07017 -5.3690267 3.2560048 -2.2115955 1.3152115 4.5001116	7,8-dihydroxyflavanone is a dihydroxyflavanone with hydroxy substituents at positions 7 and 8. Isolated from the seeds of Alpinia katsumadai, it acts as a an inhibitor for Jun-Fos-DNA complex formation and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent.
4144150	1.2667118 2.634003 -0.76024234 0.70226157 -4.0958686 -1.1636088 1.3174313 1.08882 0.05789665 2.339382 4.407952 -2.2826304 1.0424882 0.036480904 0.408951 -3.2868536 -0.16590093 -1.0727477 -3.065169 1.7240882 -3.8550553 -1.3207166 -3.0770214 1.2099085 -3.3342597 0.25780275 -1.5361311 -0.21160474 -0.89496374 -2.6757944 -2.6660552 -1.5816462 0.9390732 2.9556324 2.231829 0.81538725 -0.34802526 -0.29069233 2.239942 2.5364795 -1.8266551 -1.8169446 -0.32707888 -0.6686093 -0.8614391 2.3807576 3.0976608 -2.4115033 -5.267149 -2.8723152 4.9254766 -0.7719455 1.7193098 3.2381175 3.0172162 2.9413972 -0.657744 -0.3460827 -2.477236 0.016979605 3.9006908 -0.4207314 -0.71919835 -0.35288554 -1.9106482 2.071155 2.179972 2.2268963 -0.55207354 0.21300429 1.3416059 -0.43217498 -3.0510824 -1.3485527 -0.25161922 -1.6689446 -0.8714878 -0.7527954 2.7570667 1.9495362 -0.8687851 -3.3735971 -1.4119089 2.2539647 -0.8886673 -1.7619187 0.22465521 2.2940636 1.4486046 1.0943993 -0.10866894 -0.5517905 -0.9737269 0.4612777 -3.2301514 2.3592553 5.0082655 -2.1741219 -0.754402 0.33555424 2.5095816 -0.6421554 -2.7321436 0.5807681 -0.24696702 -1.7772338 0.73688865 0.42755216 0.8863077 2.1696012 -2.6689913 1.1728855 1.3965282 0.7045041 0.52419126 3.3739316 -1.1975106 -4.2809477 1.8945408 0.08574038 1.3172482 -1.9404843 -3.6318414 -1.7941086 -0.65462154 -0.62020826 2.1096876 0.62495685 0.89990366 1.4333104 0.34860164 -0.77646303 -1.9224651 -0.0012783557 1.7869812 -0.392267 5.1887503 -0.6705458 3.211606 0.4168889 0.97802794 -0.00912635 0.5691792 1.8579464 3.0494778 -0.28198877 -2.4153328 3.88018 1.6224207 -2.028474 0.37066638 -0.5291518 -2.502962 -1.5977542 0.7848123 1.1355999 2.5084298 0.5902463 -0.65577817 1.1685995 0.4961779 0.7882254 -3.7519302 1.9298736 1.531198 -3.8379033 3.5960436 1.6281772 -3.4344442 -0.06668356 1.4839208 0.26244855 0.5576969 -0.6545943 1.4840167 -0.095434956 3.4553485 1.9608392 2.3046808 -0.1294559 -1.1703284 1.3943785 -0.9101334 -1.4003917 -1.4244246 0.62003624 -2.8739176 2.2924547 2.9866595 -0.46448934 2.8222878 4.0994396 1.7349442 0.38845032 -1.694164 1.6579789 3.3495657 -1.0395161 0.5430069 -0.45432264 -2.5940309 -2.002729 3.14394 4.7953753 -0.28609133 0.055064395 1.1643727 -0.6211011 1.9821163 3.1647456 -1.277957 2.3376944 0.87438715 1.2598176 2.7307148 -1.3253741 -1.9434541 0.93357766 1.7614844 2.5159278 1.7515345 -4.057092 -0.26175514 2.0213761 -2.1583607 -2.9389827 1.1953938 -2.480807 0.638498 -0.45696312 0.4838374 3.378233 1.2591188 1.494488 2.1531126 0.007825524 -0.31728706 -0.21339566 1.360224 -0.43500066 1.4790635 -3.0644388 -2.7935264 0.6374239 -1.148226 -1.9317633 2.9574976 0.8120033 -2.6086218 -0.44127417 1.0360621 1.0302019 2.4936032 2.9954002 0.2762337 1.3985747 -0.3289004 -1.1328851 1.1898748 -0.71118015 1.2314804 0.41046083 -0.8858196 0.9005266 0.4108165 -2.3839734 0.32586724 0.8893121 3.362405 0.06597898 0.8884158 2.2632582 1.8421934 2.4254034 2.1575158 -1.2483516 3.441822 1.0081611 -0.38211465 -0.8042058 0.41024792 -2.198162 -4.068352 0.4873778 5.386953 -2.8839626 -2.3337932 1.0574464 0.3557123 1.7727747 5.3603387 -1.9914329 2.2012746 -2.879159 1.1320043 -0.73790216 -1.6673306 1.7770275 3.039399 -1.440924	Dimolybdate(2-) is a divalent inorganic anion obtained by removal of both protons from dimolybdic acid. It is a molybdenum oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen dimolybdate.
11988264	3.0712948 7.864747 -0.10253024 -2.1745536 -1.9598081 -14.383925 -4.401994 -0.3046031 5.805033 5.3772 4.7254043 -7.4389687 -5.388306 11.867736 4.220918 0.6068307 9.426378 -3.9722357 -15.705491 10.228715 -7.9006395 -10.154035 -8.584906 -6.133856 -7.9317913 3.6723292 0.5010435 13.31986 0.25357974 -4.5993314 1.8870308 2.3724232 3.5634782 8.392559 12.69806 0.330658 -1.6062025 7.0401564 -0.61900693 0.17355862 -10.424946 4.0756335 5.9696975 -1.7857134 0.3608503 -3.4227712 4.125999 -1.2606022 -2.484355 11.814749 6.930838 -3.3884075 6.544092 -0.0732913 7.1661105 6.001539 -3.1625261 6.638409 -3.2072382 0.3414834 3.521528 -6.2572346 -3.4656885 7.5292015 -4.938875 -1.1213689 2.0911992 4.8585687 0.6893192 -4.4651504 -2.0718253 5.019492 -5.3306704 1.0982335 2.8232875 -8.669479 -10.814338 12.485562 5.0726566 6.0642557 -4.152343 -6.73654 -2.7808998 5.856648 4.1937594 -7.178206 5.1506057 -2.2987804 11.909619 -5.6478887 2.4912472 -5.3237243 -4.3792048 3.6407316 -1.4624932 0.15053494 2.0282204 1.6927972 -4.2772126 -2.8446722 3.9211404 -8.931583 -12.636962 0.39285365 10.443831 4.9187365 -6.472039 -6.6754317 -3.2981014 6.8458576 -7.8690977 2.4061587 6.179778 -1.632058 12.234186 -10.280737 -0.41709298 3.0018172 8.405898 9.069467 5.807595 2.8311758 -7.6283917 -4.8494334 9.855932 -15.592458 13.544615 7.4278564 -9.874105 7.8499913 1.7036972 3.283449 -12.586063 6.7648444 16.773743 6.4481487 5.773216 -0.2564452 10.774753 10.861581 -8.068347 -0.07698062 2.9165952 5.1446347 10.895117 -6.9431486 -7.486645 8.615171 -8.60792 3.2294402 4.569594 -1.6456403 -9.103132 2.3754196 2.3075104 2.046246 12.481271 4.177774 10.5712805 -7.1438446 -12.68 1.3242129 -8.081526 -2.9066422 -3.6205978 -4.139713 19.927656 5.079351 -6.6773324 -3.463435 1.2185888 4.917137 6.474207 -0.8848545 -2.274653 -1.9022073 4.296447 9.299467 -4.5710382 3.6161382 -3.1970387 4.092404 -11.9606 -1.2130308 5.561033 -2.373087 -1.0230749 -4.2774444 1.0569193 1.417303 10.082488 3.940816 5.1210413 -1.0783386 -1.1039649 3.242598 5.9667277 0.2715901 1.7639453 2.2914941 4.3247876 -2.1976924 6.1992807 9.502807 5.4173284 3.991735 -0.07686244 0.7225367 1.8493319 7.9448695 -0.19966748 0.6792782 -5.750302 -4.152563 2.6971705 6.201749 -1.4429288 -2.7670982 0.7664362 -3.0882928 4.119865 -8.632175 -5.5490775 2.503423 -1.1873502 -8.851064 -3.1969929 0.22527757 2.0419412 2.8509758 0.51157373 3.4203527 5.305564 0.08213576 -1.7986525 3.0949292 5.3019223 1.5589473 -5.2538733 -6.1855407 -6.0398335 -6.0663157 -5.7562485 2.397615 -1.496656 -1.5009183 2.6809638 1.0924234 -3.656699 -4.5423093 3.3095226 4.739399 -2.5790021 5.177247 1.3164699 9.249322 5.3791246 -10.421074 -1.1902962 0.94994265 -8.371617 -1.3573472 -2.9295604 1.123284 -7.677227 -5.357448 2.700338 -0.36414737 6.873282 1.1493838 -0.71966255 -1.455543 -1.7530876 8.365675 14.4253435 2.5525184 -1.0099034 -2.876613 -0.26803938 -2.5575414 -8.157309 -8.122053 0.27194512 2.263349 4.1499662 -9.966391 -8.3773775 -4.215397 12.617336 4.389457 2.220321 -4.4237614 16.53649 -1.1785045 0.24863815 -13.3600645 1.1181883 -5.662639 5.027708 6.787083	17alpha-estradiol 3-glucosiduronic acid is a steroid glucosiduronic acid that is 17alpha-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-estradiol 3-glucosiduronate.
8897	-0.7517449 1.2177782 -1.0048126 -2.0230591 0.11458923 -2.9898446 -0.12901515 2.2170494 -1.1960258 0.73272294 0.1934472 -2.5462382 0.37431732 -1.1139071 -0.25806952 -2.1313424 1.1331924 -0.19362769 -3.4253955 2.498896 -1.7474153 -2.900089 -1.6546707 -3.8134084 -0.6049734 1.5909638 2.048536 1.8542275 -1.6932049 -3.3357344 -0.89862996 -0.98131317 1.1823593 3.1847672 0.4947782 3.0562713 0.117838025 4.030143 0.34181345 3.7460551 -2.7126584 0.48777834 0.04613726 -0.06461932 -3.7880359 0.55794966 0.5951849 0.16458085 -0.67425317 2.5627398 1.6031256 1.342615 0.8584206 3.1777296 1.2347986 -0.47665697 1.4453688 0.623361 -0.39480245 -1.9022455 0.9131129 -1.7631617 2.3233783 2.1032736 -1.5320593 0.5385923 1.4453934 0.7900801 0.7237518 0.16528025 2.306677 1.9056734 -2.049692 0.6858335 -0.72690755 -1.1547574 -1.7182746 0.33784848 0.63432825 1.3588518 -1.900919 -3.2075677 -1.4462316 2.3630183 0.9515775 -1.94335 -1.6948869 1.6713531 1.7647948 -0.6233264 -0.6609273 0.30038294 0.79071015 2.037353 0.52868575 0.39315253 0.2970912 -1.7835531 -0.7543297 0.0009152591 0.99065787 -0.11882602 -3.1378686 -2.014205 -0.7693959 -0.26431876 -1.9995254 -0.17349428 0.09047764 1.5429261 -1.4223223 -0.2531343 -1.9956293 -0.8558222 0.42331 -1.5864604 0.90001327 1.5982361 -0.6899226 2.979394 1.1809846 0.2956836 -1.5619695 -0.77502465 0.45642257 -1.9508891 2.4298186 2.336288 -1.3580868 1.2117213 2.2652411 0.3443626 -1.38776 0.9758901 2.9969516 -0.41784602 -0.2497864 0.3362963 6.478759 1.1105552 -0.9598454 -1.0926926 0.7588705 2.5742486 3.1658542 -4.394022 -2.0502605 2.5069063 -2.2177858 0.7650376 1.5846293 -0.82621074 -2.4946756 0.53011274 -0.11224882 0.55683744 4.1436963 2.4175339 3.131061 -0.608295 -4.8757215 0.2418368 -1.6129645 -1.7242258 0.8727935 -2.7479837 4.2016635 1.4930327 -2.2190301 0.38394877 -0.3221753 0.50364614 2.5173893 0.41531238 0.048379675 -0.08820765 4.409466 3.5194442 -2.9827797 -2.4326122 2.3538778 -1.6654505 -2.736186 1.4544963 2.7136042 1.8666422 -1.3169184 -0.35843965 1.1567013 1.9807403 3.2909784 1.7640319 0.5619606 -0.97822905 -1.4670084 1.078053 2.5104148 1.8034048 1.4983798 -1.4861355 -3.1020098 -0.28595692 0.51615405 2.5978553 -1.2201926 -1.0074127 1.3693002 1.3086067 1.3505567 1.6348099 0.6472459 1.3292512 0.09933552 -2.1248264 3.0126143 -0.4279136 -3.564792 -1.9767246 2.085637 -0.06711872 -0.5025986 2.3546288 -2.3823364 2.8208246 -2.5865617 0.08981007 -0.63751197 2.5965743 -2.5137835 0.9965866 -0.7072444 0.05663079 -2.8308125 -1.1509748 0.43144065 0.7794299 1.8957787 0.5121722 -1.5796998 -0.08481652 0.92216635 -0.04450271 -1.5983546 0.9233223 1.1339049 -2.5998104 0.25118864 -0.18643962 -2.0599766 0.1670743 4.2645006 0.87063617 -1.417886 1.0315536 -1.1442174 -1.0240128 3.0808704 -1.6771873 -0.3191246 -1.5608472 1.2447743 -3.5624506 -0.23955534 -0.17581236 -1.0199208 0.6691716 1.7071285 -0.19048958 1.5742354 -1.9069514 -1.2322528 1.2959217 2.7073019 2.3227644 2.1012151 0.48388 -1.9635407 -0.86824673 -1.5224719 -0.20075898 -2.6124074 0.28006813 1.5130323 -1.1021317 2.321805 -1.0355331 0.3416001 0.4693181 2.6019566 -1.3401734 4.312387 -2.40067 3.1700265 -1.064163 -0.7780609 -3.5382812 0.1263747 -0.67957395 3.457481 2.3700387	Iminodiacetic acid is an amino dicarboxylic acid that is glycine in which one of the hydrogens attached to the nitrogen is substituted by a carboxymethyl group. It has a role as a chelator. It is a glycine derivative, an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of an iminodiacetate.
90658514	2.0261471 3.4805715 1.4369082 -6.7078023 -0.9961841 -4.5043416 -2.3716097 4.4410424 -4.601741 3.7263308 4.6311626 -6.690041 1.3453903 -1.5144582 -1.5217158 -3.9284241 -0.44227958 3.9109044 -7.7427754 -0.0014547161 -4.729804 -3.7861438 -1.3071404 -10.721582 -2.895792 6.36811 1.6330332 8.681362 -4.438098 -5.248254 -0.18082145 -5.2167273 -1.090046 5.40435 7.513733 5.370274 -3.442486 10.509283 -2.6472206 6.8707976 -1.2852554 -7.8258104 -0.55080557 -1.7255505 -8.337517 1.2506012 -1.6136392 2.2759237 -1.5752382 4.8976593 6.5379543 3.043281 5.8296924 5.2310896 3.6263702 -5.241826 1.6793501 -0.8202097 0.72731555 -3.1538434 -0.8237657 -8.868329 0.4823519 10.051485 4.006789 0.48184362 1.1825062 -0.8902309 3.178536 -3.6135802 1.5071181 0.3603264 -4.727637 3.1780934 -3.1129096 0.43888474 -1.6383278 4.829482 1.9935657 1.9792043 -5.5844774 -1.7081525 0.45849603 5.7236648 1.8555284 -1.4424219 1.6195399 2.9544187 9.210149 -4.8175673 0.71137965 4.55267 5.0105596 -1.3218758 -0.69609237 -0.0077343285 0.42839947 0.34645107 2.5989046 5.2477026 4.494609 2.3910077 -4.8207173 -2.0099626 -6.870182 3.971085 -0.24006478 1.0581493 3.5188506 6.368969 -4.314363 2.946205 -8.08601 -1.4373311 0.43955743 -0.56752896 -1.8010747 3.224244 4.7795343 8.350973 10.012464 2.38801 -3.4470894 0.17907383 2.7763247 -12.475935 5.999496 9.986486 -1.4390727 4.805983 9.938267 -6.411962 -3.6264927 1.962626 5.4276204 -2.9622967 2.9525537 1.5957061 12.067922 -0.29013 -5.2209897 0.95573854 0.48931652 5.3134203 8.362362 -13.273505 -3.5116396 7.9216733 -6.70737 0.47032356 0.9038976 -1.1916677 -7.927579 2.5984879 -2.8163915 2.1455672 4.2604904 7.953756 11.236438 -0.9465729 -9.221869 3.4689515 -3.0345268 -6.7690578 5.8929386 -0.31016967 3.669243 7.6443176 -3.475494 5.8183827 1.7954204 6.762136 -0.91959035 1.1497737 -1.8706243 -0.9593352 10.321107 4.221397 -8.728216 -10.241869 2.0452058 1.1293721 -4.159553 1.3282546 5.9336424 3.540226 -2.9364798 1.0472819 4.4109015 8.221086 2.7087336 11.315458 -2.2440355 -1.4695429 -0.89149046 2.198929 2.301983 5.5641866 4.278453 0.9316265 -5.234088 0.5361189 3.2897851 3.2006533 1.4796021 -6.5068593 1.1293124 -0.45886403 1.6992956 0.15267183 -2.860209 0.038059976 3.2338858 -7.633337 1.4857911 -2.5826201 -5.029358 -2.4317899 6.875598 -2.782842 -2.5605323 5.354372 -4.400612 4.342602 -15.141036 1.7911924 -3.7477102 0.6180451 -5.697392 5.90378 0.84655714 1.9159715 -4.2484436 -3.9249675 2.348526 -0.6076743 9.140186 -1.1155131 -3.4102092 -0.88773596 -1.3017936 -1.6222969 1.9522291 -2.3783145 3.2656806 2.794341 0.25541657 -0.9205215 -3.9436524 6.6038404 6.5153127 -0.45555675 -1.2055495 3.1052325 1.0474949 -2.8516243 6.892487 -5.4740024 -5.23966 -3.3802342 2.29887 -5.074814 -0.83198464 -2.6104991 3.4596536 1.7859554 2.2192516 -4.772511 6.6749015 -3.2921991 -4.384952 -2.6673634 1.5383997 3.061509 1.4145209 9.201705 -1.2353741 -2.0584438 4.186058 -4.5712276 -5.9145856 1.0541325 -2.74156 -1.905932 7.5239487 3.5225275 0.21173501 -1.1354555 5.905683 5.0984225 7.50716 2.5639923 4.9343495 -1.5753694 1.7526835 -5.663137 3.7653713 0.55276215 3.690486 3.74265	(9Z)-17-hydroxyoctadec-9-enoate is an (omega-1)-hydroxy-long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid. The major species at pH 7.3. It is an (omega-1)-hydroxy-long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It derives from an oleate. It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid.
5460734	0.29677165 2.861152 -2.8298988 0.20026708 -0.8170301 -4.7189574 -7.0590186 0.9823172 -0.94480634 5.974626 1.3133526 -4.096164 0.8328681 7.77045 6.3356495 -0.345626 2.2267258 0.06866118 -4.9058 3.0745814 -3.9388525 -4.4410095 -0.7681967 -1.9812346 1.0586194 1.6873658 -2.3178785 4.828667 -0.80791146 -4.468289 -1.5140758 -1.3906817 1.6418085 1.6717389 0.11999664 1.6928037 -0.024843369 3.4091802 -0.55168736 0.15346631 -0.8410846 1.4122992 4.5427265 -3.8855877 2.2928333 -2.5201313 3.8172388 -4.084601 -1.8548361 2.5989432 5.2231674 -2.9464788 5.0875635 0.61084867 0.48957887 1.2299562 -2.662115 -2.654045 -2.045655 0.26874816 3.0969172 -3.2481656 -3.3845372 0.6390779 -0.35279602 -1.1274489 -0.9115303 3.7727811 -2.2956238 0.29999736 0.8044987 1.7885351 -2.620291 -0.24566717 -0.4676652 -2.9306204 -1.2032738 3.6016073 3.7158668 4.77239 2.4521768 -1.6045763 2.1864111 0.8058392 0.8635591 -2.0973933 0.96081185 -1.9160664 4.414436 -2.4296145 0.035403356 -1.8060611 0.76985323 -0.9468211 1.0850036 0.7113847 -1.5121603 -0.09177947 -5.488767 -1.449774 -3.7058234 -4.4398923 -3.3978646 -0.23654135 4.868598 -0.7584937 1.4078379 -4.6757956 0.19270381 0.803656 -1.8307731 -1.2318573 -2.902489 -0.025254026 4.395397 0.43325883 3.5236602 -1.1422992 1.4717469 2.4189775 3.2816038 -2.1966796 -2.3673368 -1.1846004 4.3831267 -4.6125536 2.954883 1.9692087 -2.0437996 1.6768036 4.2865224 1.1434242 -3.5519042 -1.4216344 4.3971105 4.392764 -0.70646834 -1.2983928 -1.004631 4.237278 -2.017344 0.24701914 -0.8160548 1.2269034 4.345709 -2.5867214 -0.7300135 -2.0600927 -1.9651166 1.0285686 5.010049 -5.781405 -7.2662582 0.9435787 -2.9518185 0.62556046 2.45289 0.33262897 -0.40541804 -2.47511 0.3932391 -0.2544477 -1.1702057 -0.9559165 5.214318 -1.1049083 2.985601 1.642176 -3.498291 -2.023627 -0.10145776 -0.009024024 2.9264462 0.22446603 4.157775 -1.9981751 0.14689389 -0.63524675 -1.4510297 2.3035643 3.9201903 1.6609302 -3.6464047 -5.119482 2.5189757 -2.3806577 -8.771273 4.1459327 -1.3891149 0.7478663 3.7099822 -1.2287261 -0.843125 1.0506158 -2.893347 -1.3768432 3.4733515 -0.07958813 -0.053961158 -0.05276777 -0.13890257 -7.681653 0.48434067 1.600588 -0.31255013 1.2962862 1.156702 -3.8655577 3.2551742 1.4158891 -1.6224782 6.5599155 0.8474438 -0.90974826 2.1444004 -0.3156929 -2.1853945 2.3455386 -0.18097542 -5.554333 2.093089 -5.98149 -2.529578 -2.0794308 -2.6573448 -1.6609945 3.2201302 -0.95995396 3.5101328 -3.131093 3.4958527 7.4738564 3.9275405 -5.0597205 -0.8905896 0.15779567 0.5338638 -0.6005494 0.8099258 -3.627242 -1.7567973 -2.8210664 -2.7498565 1.5941447 -3.069385 -2.680739 1.5556432 -0.32903177 -3.357108 -2.7563238 0.6528566 4.0582004 1.8435757 0.6887298 -0.14701286 0.5338832 3.072663 -0.7864673 0.9613742 -3.6965795 -1.8293738 -1.5138993 -5.2012434 1.7250078 -5.615443 -1.2724147 -0.16715632 -2.0933235 -2.2257845 3.1776302 1.3478905 -0.15044351 -1.6118443 4.678354 3.6353548 -3.90857 3.4029672 4.7986794 1.0170461 -1.6005943 -3.7846713 -3.752263 -0.7748005 4.7805605 2.663001 -2.809091 0.51706946 1.0238646 1.4173968 0.9681821 -2.8797498 2.0110836 3.39601 -0.55258113 0.57835776 -1.7088492 3.721643 -0.32392073 -0.7974131 3.676276	S-indacene is an indacene that consists of a benzene ring having two fused cyclopentane rings in a rectilinear arrangement. It is an indacene and a member of s-indacenes.
300	0.027634606 1.2838286 -0.68107074 -0.97539586 -0.06781414 -1.2282927 -0.9187714 0.20802282 -0.99931854 0.089406274 1.1013868 -0.8008651 -0.25388548 -0.57056725 -0.32320622 -0.25468254 0.6308692 -0.20380741 -2.4167478 1.4944264 -0.9461647 -1.7606415 -0.5906668 -1.2590787 -0.49838138 0.46074766 -0.22330685 1.3088151 0.021270009 -1.7330961 -1.0490389 -1.0006639 0.9383038 2.128591 0.31543264 1.7811806 0.09488194 1.9885195 0.52829605 1.3918976 -1.7365022 -0.15489143 0.4331644 -0.71716285 -1.105973 0.2155934 0.40129477 -0.85729706 -0.7023008 0.74824715 0.7504967 0.49993104 1.2143282 1.3893869 1.1037964 1.2415482 -0.24174939 -0.046299644 -0.68693596 -0.55124044 0.35016185 -0.94602597 1.3149412 1.9057589 -0.90432376 0.77558774 0.9200931 0.2640943 0.49569833 0.39995372 0.7498419 1.6307255 -0.68610734 -0.27130568 -0.5026695 -0.5967575 -0.017254487 0.42889506 0.92680496 1.1337229 -0.3825766 -0.9962301 -0.04120812 0.7461064 0.5107178 -1.3006905 -0.30581418 1.5040404 1.5300243 0.3185647 -0.14023736 0.47906113 0.00050731003 1.1073624 -0.74463266 0.9429252 -0.5364286 -0.05417426 -0.39515534 -0.26920208 1.0396816 -0.50799507 -1.5600866 -1.4052178 -0.64111793 0.078363925 -0.98622924 -0.16917849 -0.4882672 1.4221845 -0.35001662 -1.2292876 -0.87502074 -0.5227546 -0.39273903 -0.23997603 0.6010792 1.3674994 -0.84816206 0.7507438 0.369661 -0.67400235 -1.14878 -0.6845937 0.17860597 -1.1109592 1.2612057 0.9578625 -0.07060582 0.47258377 1.4032623 -0.47404617 -1.695179 1.9546833 1.3211699 0.8213997 0.44842535 0.3305146 2.96167 -0.16044623 -0.02726946 0.097577244 -0.3385745 0.24353345 1.0649556 -2.9534943 -1.1414354 1.3936622 -0.8280782 0.20103924 0.1258124 -0.25803956 -0.84097105 -0.13781387 0.43403548 0.28274965 2.333306 0.53748417 0.7450828 -0.045117214 -2.049475 -0.030409131 -1.0866166 -1.0998678 -0.49285316 -1.4273521 3.2366638 1.1606641 -1.9004893 0.45283863 0.074439116 0.36467692 1.3543864 0.095387615 0.09238054 -0.9525693 2.2024684 0.779492 -1.1695583 -1.0791668 1.1541461 -0.07806149 -1.7026812 0.64325 1.2476462 1.0723854 -1.7203381 0.8530173 0.045675844 0.65662014 2.221265 1.3119359 0.33015275 -0.5644895 -0.6439745 0.0017340332 1.8898965 0.4622323 0.25809383 -0.59035385 -1.506923 -0.67358714 0.26615658 1.4431763 -0.33389243 -0.525945 0.69390893 0.83396316 0.42587537 1.0031611 -0.37257844 1.0422077 0.84445333 -1.3989079 2.147984 -0.6649284 -2.038409 -1.3751265 0.7283167 0.52186507 -0.02358599 0.38746247 -1.4279876 1.3992825 -1.3290374 -0.07843825 0.032259814 0.21801181 -0.44406694 -0.007243527 0.8275681 0.26954576 -0.6445173 -0.20900941 0.26547813 0.99865746 1.3447584 0.2329656 -1.5613483 0.59016174 0.14175034 0.4515591 -0.7200769 1.190394 -0.12931892 -1.9791374 0.7960293 0.4982335 -1.752816 -0.7724371 1.4519039 0.1142381 -0.7160138 -0.15350151 -0.51662123 -1.0653845 1.3722619 0.26861036 0.06912783 -0.6999736 0.80233973 -0.69166934 0.36609715 -0.008057093 -0.25298196 -0.3377793 0.48538792 -0.8743669 0.70227545 -0.7214393 -0.6554893 0.118978605 1.4551258 0.9927083 1.6505458 -0.48058578 -0.98014826 -0.27696255 -1.3079493 -0.21193004 -1.6758254 -0.4659772 0.7758955 -0.051344886 0.5908705 -0.06058865 0.5105042 -0.17876488 0.5080937 -0.3385886 2.0114498 -0.3065145 1.0171797 -1.409898 0.27080703 -0.91542727 0.48048243 0.7299213 1.5289991 1.0594542	Chloroacetic acid is a chlorocarboxylic acid that is acetic acid carrying a 2-chloro substituent. It has a role as an alkylating agent and a herbicide. It is a chlorocarboxylic acid and a haloacetic acid. It derives from an acetic acid. It is a conjugate acid of a chloroacetate.
439184	0.9601242 7.6417656 1.5293117 -1.7409695 -1.4593282 -7.915441 -0.6232797 2.659627 0.35830685 2.5959344 4.5687313 -4.459173 -0.9390028 1.3743342 -0.33400217 -0.3304029 0.7875717 -0.008399814 -8.824713 4.3434987 -4.721871 -5.849629 -4.242011 -3.4744587 -4.5553937 1.690883 1.1831639 3.9245775 -2.2674534 -3.8441806 -0.6442999 -1.5481395 -0.24342848 3.2070572 4.838357 4.2069635 -0.6966587 4.4761944 -2.0681856 1.7975048 -3.4839847 0.5371192 -1.581952 -2.6532233 -4.099636 1.8747292 1.5028172 1.2785648 -1.7917166 2.6491904 5.160893 0.65892047 1.9057318 2.1935217 4.452573 -0.7252067 0.65039045 1.3127302 -2.37879 -3.1394265 0.17948303 -4.43204 3.942329 5.815638 -1.4774721 0.7978182 2.3123446 0.08091882 1.0672439 1.6712989 0.94527197 4.409068 -4.1455164 1.8331059 -1.044547 0.042505473 -3.9266782 2.3980742 0.23098612 2.2816195 -2.1963754 -3.222056 -0.52520186 1.0641279 0.4248938 -2.74056 4.759265 2.8804355 5.7230153 -0.84693277 -0.6739478 -1.8837949 1.434062 0.78349787 -0.24509248 3.0410864 3.522009 -0.67558956 0.029070646 0.5090278 4.5003185 1.9678483 -4.729229 -3.6560626 -0.9507024 -3.0860686 -2.153562 2.4106703 1.144049 3.4203596 -2.2905147 -3.4151354 -2.3455079 -0.03677613 3.9369526 -1.2329559 -2.4180155 0.91450596 2.3000293 2.7879896 2.9019315 1.8011156 -7.8718348 0.21079442 1.1432371 -3.084717 5.369965 6.4581165 -1.5185106 3.186636 3.2218058 2.419092 -5.0015707 4.0475016 7.1528664 -0.7722937 2.131152 0.27786598 8.737393 1.5357718 -1.6337515 -0.38079077 -0.49517408 3.6461744 7.2176843 -7.5370207 -1.4109159 5.432236 -2.938936 1.9104934 3.0312524 1.1084385 -6.6887016 0.20123272 0.58715403 2.890147 6.214461 5.5389805 5.9463434 -1.9133339 -4.561204 0.8749965 -3.928155 -2.688996 1.1700348 -1.795985 8.179961 0.28569886 -3.4628694 1.281262 1.4023249 5.0270805 3.3663292 -2.219883 -2.6627228 -0.4180886 8.381991 5.301074 -0.7066449 -3.5938375 -1.5250845 -1.0519938 -4.521694 1.4213256 3.0760555 0.45026052 1.7356578 -0.51527035 2.1373644 0.8509441 2.4843874 5.44682 2.0521238 -2.1070006 0.099668115 2.9464593 3.5416892 0.98260164 -2.5664072 -1.1819717 -3.0825438 0.023550719 4.344373 2.8881955 3.4136515 0.4297948 -0.32977515 1.2232063 2.7314537 3.5720325 3.1000223 -0.7547623 -0.7937192 -0.22778884 -0.15771484 1.7875428 -2.7209396 2.0123866 6.1951346 -1.1226242 -2.5769973 0.42240393 -0.58430433 3.6184554 -4.8593974 -1.9054391 -2.5553098 2.6482062 -2.6943672 1.6767642 1.0018573 2.683839 -2.562142 0.5923092 0.6473939 -2.6574302 2.967939 -1.4878116 -3.3234665 -2.5474224 0.08339274 0.26816714 0.32735232 -1.3972614 5.500228 -0.5680798 -3.2187805 -1.0289365 0.15687686 1.1635374 3.6768537 1.1580303 -0.2417942 1.8487852 0.35438144 -0.43928295 0.6778263 -4.311415 -0.9906124 1.9946873 0.28968406 -3.6234777 0.35508144 -1.032404 2.0563686 -0.3973024 2.9939582 -0.95482016 2.4962993 -4.897095 0.72396344 1.5323288 -0.6623857 -2.7609336 6.724177 6.697698 -1.7132643 -6.1224623 0.3017005 0.8850426 0.9913342 -0.60930514 -1.7633754 0.13186987 4.7020936 -3.0247796 -0.4952368 0.20841238 3.7473583 0.6211382 3.4113166 -2.5590708 4.787829 -4.062509 -0.20676464 -4.3917403 -2.6415255 1.5918812 4.273742 3.585147	D-ribulose 5-phosphate is the D-enantiomer of ribulose 5-phosphate that is one of the end-products of the pentose phosphate pathway. It has a role as a mouse metabolite. It derives from a D-ribulose. It is a conjugate acid of a D-ribulose 5-phosphate(2-).
9543142	0.29560363 1.3618016 0.22296554 -0.6901501 -1.7511504 -2.2468967 -0.25281942 1.4443228 -1.66853 2.1179552 2.226968 -1.0362399 0.67439455 0.0101373345 -0.5372547 -1.7074221 1.008562 0.30065054 -2.135929 0.95190865 -1.725333 -1.8853879 -1.5427552 -1.7462194 -1.1737102 1.003037 1.2219124 2.4299474 -0.549663 -2.1185653 -1.7227893 -2.369498 -0.0021507218 1.7264256 2.3389022 2.0007994 0.28611788 2.0538743 0.12404135 2.9039829 -0.9096316 -1.4670756 0.5770127 0.21591374 -1.6078597 1.7135878 0.89849544 -0.68737125 -1.4325734 0.2396072 2.4636807 0.21412459 1.8159189 1.4572204 1.0809827 0.32318932 -0.12301226 -1.0546858 -0.7320937 -0.037963778 0.33500546 -0.69078857 -0.25787425 1.1109178 -0.9749355 0.9417176 1.0606745 0.44334036 1.5766768 -2.0627618 1.4900354 1.3374584 -1.4385948 -0.4953367 -1.4040033 -0.34609 -1.2663895 0.06697649 -0.08978727 1.0916309 -1.1224715 -2.3200917 -0.06959054 0.6415177 0.4777273 -0.5925414 -0.93634856 1.0868001 -0.39993954 -0.16873789 -0.5204556 1.806656 0.3106516 0.80341434 -1.4318057 0.19104263 0.36851293 -0.8118173 -0.4599202 -0.8890924 1.1906424 -0.46512747 -1.227037 -1.3460832 -1.9328799 -0.32009637 -0.428721 -0.87903714 0.7363121 0.72686654 -1.4338613 -0.73449874 -2.4483275 -0.2848395 0.051316492 0.19825825 0.68958974 0.45131156 0.6039052 1.3548505 2.0096946 -0.3958235 -0.3197425 -1.1352682 0.37719542 -2.21122 1.9730425 1.7625328 -0.39374632 0.1942095 1.8588927 -0.70673245 -1.5456719 0.53295225 0.6035092 0.29405808 1.0161053 -0.8229121 3.465915 0.73808134 0.16265179 -0.075301334 -0.014062874 2.380015 1.8577532 -1.8614771 -0.10787156 1.6823468 -0.2751239 -0.11720182 0.38802463 0.027871177 -2.4951966 -1.184783 0.49743256 0.08505226 1.6298873 0.34708434 1.8983848 -0.41785032 -3.19116 2.0763793 0.017147478 -1.4288186 0.78644735 -1.9278991 0.7786592 1.5138017 -1.7449397 0.46747333 -0.22720724 1.3953282 0.47580674 0.3019129 0.0783018 -0.42841035 1.8395505 0.9501146 0.19700399 -1.7426493 1.6576854 -0.25513282 -1.4883761 0.64851934 0.6250613 -0.625078 -1.6941404 0.5176612 0.3428492 0.7503279 2.1846209 2.3776803 0.83583057 0.012040302 -1.5880194 1.2729595 1.6743276 0.9854465 0.39875436 -0.49783778 -2.4164786 -0.59954524 1.1219635 1.5513238 -0.0786666 -0.06288977 0.9810411 0.74170804 1.1964178 0.8186988 -0.29089954 0.31456077 0.9633194 -1.4277769 1.5254071 -1.7014164 -1.0221477 -1.7332289 0.86280197 0.077851936 -0.39712358 1.5843252 -1.5829766 1.4237723 -1.9908077 0.4503669 0.032759026 0.23529547 -2.1137078 0.0136437565 -0.13732785 0.16706933 -0.99458516 -0.62277955 1.0029566 -0.18417715 1.5936167 -1.814494 -0.6896439 -0.3805136 0.39728475 0.086327255 -0.30466482 -0.9085569 0.70530313 -0.68436706 -0.51454437 1.3996851 -1.243286 0.76286495 2.2851512 0.65111005 -0.34564123 1.0315592 0.12681545 -0.733476 2.236935 -0.9838983 -0.16746436 -0.8767275 1.0543522 -1.7984915 -0.109711565 -1.4592781 -0.78786767 0.9345236 1.2586657 -0.23324937 1.9415374 -0.49593112 -1.3871049 0.55154055 1.8728228 1.8665938 0.5358536 0.5443148 1.1560708 -0.11364864 -0.5413796 -0.97618747 -2.2412338 0.39201283 -1.1837245 -0.6021557 1.6484687 -0.16537184 0.4943874 -0.3432222 1.3229219 0.71438456 2.7355125 0.12593478 0.94163966 -0.5488741 -0.48464656 -0.45422843 -0.3843546 0.21468043 2.050511 0.6135772	3-oxopropanoate is a 3-oxo monocarboxylic acid anion. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-oxopropanoic acid.
22956468	-1.89058 5.481755 -6.486114 -3.3434625 3.4336967 -7.4153194 -9.213657 3.472251 -7.5895786 6.7573366 6.217215 -9.93828 2.075877 1.9489937 4.043482 -3.173857 1.8205143 -1.2598634 -10.911463 3.4112816 -3.1430292 -0.01341933 0.07809233 -6.091586 2.6463418 -1.0428962 -2.1599178 5.8091035 -4.2000856 -8.70581 -2.2977672 0.019740947 2.6254635 3.4493945 -1.7639678 2.8200793 -0.83231246 3.029449 2.4177377 1.5477172 -4.6650734 4.3806086 -2.0593648 -2.7172592 -2.636068 -3.0813758 6.5365443 -5.227963 -5.818793 3.4331698 6.4327917 0.18100631 3.4120393 2.4847856 0.64111084 -1.8764331 -5.2653956 -5.604845 -5.641547 -0.4725366 3.967541 -1.2034088 0.35106307 -1.2290437 -3.0256634 4.9663553 1.1147281 1.4066132 -3.7803113 3.9527907 2.3827505 1.4435124 -5.8986554 1.9462215 -4.48491 -2.0843484 -5.0504208 1.3062253 7.1979 9.766298 1.3719937 -5.6339965 -3.745673 2.9739962 -2.018186 -2.4096298 1.5459857 -0.006952837 5.385267 0.46433428 -2.4827824 -4.6220613 -3.2209544 2.9483452 1.4245287 -0.25585815 2.159511 -4.785613 -5.922399 1.0783505 -2.1636686 -1.609371 -5.884498 -1.7146881 5.823422 -0.7116062 3.1225924 -5.199541 0.4096365 3.5756404 -5.0988235 -0.55863893 -5.6149898 -1.9914436 7.565241 -3.3958914 7.3693247 1.8591139 -1.6276698 6.5323544 1.1751944 -5.297278 -3.0160623 -2.019069 6.8662977 -3.3875518 5.207594 7.484555 1.8022621 3.3072066 6.454211 -0.17866322 -4.8782544 4.4397717 1.3030969 -0.2830248 -5.282802 -6.6119547 1.6028241 3.6698008 -2.224106 -1.9762678 1.7173016 0.80966985 9.938824 -4.6031427 -2.5129251 4.023561 -8.621758 1.6290551 9.059603 -5.3587813 -6.6379285 0.83369845 -0.6007809 -0.99965495 4.0074296 0.35541135 1.1646152 -5.7594466 -0.8705398 -2.9675758 -3.1617198 -1.3215568 8.2644005 -3.9304223 10.801787 4.545359 -3.8205576 -5.421512 -0.83697146 -1.9188803 6.458795 0.29130435 4.235947 -3.1868186 5.9407697 -0.28004798 -6.9643664 -2.6756938 7.768888 -0.67063385 -4.597907 -4.605612 3.7551134 2.341566 -8.244853 1.8537621 -0.31033766 -0.013847202 11.411452 -2.0459893 -1.0928735 -0.5003199 -8.794363 -1.5126203 4.392193 0.7192241 0.9078721 -2.1419513 -2.1490624 -13.630524 -0.03312712 3.31141 2.0085166 1.247751 2.3746457 -1.0132463 7.9405146 3.6932347 -4.8504663 10.883218 4.031663 1.5297399 5.679525 3.6381493 -2.3465676 5.1699414 -0.16553967 -2.8455765 2.786877 -10.621858 -7.276634 -3.5991988 -7.446183 3.9168746 7.091824 -6.180615 2.0396996 -1.8697423 0.39452147 9.21645 -0.9287282 -2.4901867 -3.1295712 4.0553694 -2.6385527 -0.09836877 2.014672 -1.7126768 3.114956 -4.357967 -2.6086762 1.6141417 -4.3701096 -4.435677 7.5048685 -0.0071136095 -2.2657015 5.2454443 1.9985827 5.822505 4.707519 1.600871 -5.515071 4.255376 2.925797 -4.367313 1.8029869 -7.2081103 0.11156452 -3.8609736 -4.321516 1.8404746 -5.215429 -0.6189768 -2.4601269 5.8660903 1.0323945 4.8049035 -1.4278609 -1.3779863 2.7341971 8.885833 8.430978 -7.0364265 3.4482424 7.0805926 1.8699844 1.8840582 -6.9172254 -10.162859 -2.9466436 4.481638 4.1235256 -4.159945 6.2718706 -1.1102526 2.1825933 -2.1435647 2.6754532 0.29295528 4.6996565 -1.9626139 3.3944037 -3.8050957 2.948231 3.9718451 3.190473 5.6936717	Diminazene(2+) is a carboxamidinium ion resulting from the protonation of both of the amidino groups of diminazene. The major species at pH 7.3. It has a role as an antiparasitic agent and a trypanocidal drug. It is a conjugate acid of a diminazene.
46878431	0.21722448 17.155628 2.138342 -12.778566 -5.0465136 -20.587572 -7.23958 11.606935 -1.4659451 3.1300092 14.247085 -17.702286 -1.6411496 10.243972 -1.4608585 -8.939198 -1.6601715 0.39642593 -21.964178 9.140283 -20.739693 -15.387972 -9.292934 -15.535377 -8.622681 5.497227 5.1497355 11.814951 -7.6596375 -17.437946 -3.4664998 -11.371377 2.4692736 13.620876 10.380751 11.379426 0.1973764 10.20338 -4.190065 12.647759 -6.8614874 -2.3726838 -2.3051443 -8.303419 -12.615422 3.338933 7.399186 2.1649258 -5.2453938 7.6736517 20.148138 1.4488978 6.844765 12.277157 9.551206 -3.9770112 5.267165 -4.6712003 -8.532243 -3.3810897 -1.9414577 -7.013778 7.255875 7.206599 -6.310204 4.9342723 9.290728 3.356211 1.9131386 1.6660831 5.4746127 9.754813 -13.114027 -1.2010732 -12.16159 -1.8399035 -12.178481 6.230399 7.328584 13.183077 -8.841945 -16.12258 -0.54601014 4.7339225 3.1032689 -6.449721 4.959252 13.377188 13.753639 -3.370389 -4.935252 -5.1481624 -0.8569441 3.3248665 -3.4769778 9.155514 6.0228186 -1.7491201 -7.509704 4.4582243 4.601117 -0.6835686 -13.759293 -9.536856 -0.31780222 -7.611598 -3.059864 -1.2466565 0.23286927 10.746936 -11.822587 -11.092081 -11.981195 -0.077451706 14.142379 -3.3380497 2.2141056 1.8723097 9.456982 13.1104965 13.682071 -2.8061082 -19.905985 -3.6111348 10.00423 -13.745251 20.774418 22.14641 -1.6043369 6.814134 16.59325 1.6507239 -18.0384 8.9224825 20.45119 1.5921198 0.8449057 -5.2930717 23.992142 5.5564756 -2.8297453 -6.370682 0.29087904 16.10223 22.992887 -17.529549 -1.088253 13.160597 -9.978928 0.26918253 10.377313 0.36491242 -25.959278 0.6116458 -0.7718847 -0.14236742 16.92971 8.909599 11.36753 -9.599031 -13.797166 3.099283 -12.489627 -13.294237 10.42252 -16.237436 22.060034 5.709982 -10.570601 3.597536 0.61160505 8.52838 8.898612 -5.283 0.4305824 -6.558583 20.836096 12.730109 -6.3284206 -13.776608 9.109394 -2.9111035 -11.936977 4.337413 9.056715 -1.9439842 -6.1815057 8.438285 5.813616 6.409067 16.89149 13.959206 1.4639213 -5.993455 -10.466646 1.1718541 5.4544206 2.2784822 -4.1188254 -6.3713436 -7.849739 -8.095271 6.8308115 11.850337 2.8705556 1.5769955 4.527652 0.5348712 12.940295 8.374442 2.894427 3.57704 1.5656836 5.0091476 6.4916334 5.1692014 -9.555038 4.481275 6.8871994 -0.9476611 0.14463308 -8.585694 -11.323898 2.2370062 -20.531525 -3.3427162 4.4188595 -2.974039 -7.7932835 0.17738257 -0.42087665 11.700411 -7.099525 -5.480191 4.635044 -4.1946926 9.920044 -1.1706599 0.31079146 0.09903436 7.9573894 -7.518245 -6.1690197 -6.471756 12.244108 -5.0036216 2.6114268 2.6217046 -5.754789 5.1153674 15.409761 7.90059 5.2427697 8.149818 -7.5928574 -0.41777137 11.274788 -10.24206 1.5359976 -6.289129 7.117128 -10.609103 -4.4304557 4.239884 -2.4782817 3.837265 0.92470896 1.9060986 10.462109 -6.046496 2.8550007 1.6903727 5.163253 11.253466 23.116125 4.794425 6.43285 -3.2492654 -3.0133362 -1.589458 -7.96861 -6.052782 -6.631344 5.4756064 17.529142 -3.0541701 -0.01478903 -1.0299141 10.245581 -0.9382745 16.344093 1.5475912 17.51514 -15.254959 0.7463218 -12.6119795 -4.3166194 2.8282778 10.17197 7.300904	Coenzyme gamma-F420-2(5-) is the penta-anion obtained by removing protons from the imide nitrogen, phosphate, and carboxylic acid groups of coenzyme gamma-F420-2. It is a member of pyrimidoquinolines, a ribitol phosphate, a tricarboxylic acid anion and a dialkyl phosphate anion. It is a conjugate base of a coenzyme gamma-F420-2.
5321779	6.501226 7.0275 -2.0270433 -2.8854604 -6.4187927 -3.927614 -5.256165 -0.37110585 3.1296244 8.069802 5.8321857 -4.85822 -1.6852427 12.703243 2.1914992 0.7350758 12.579034 -3.2166452 -11.653832 5.017122 -2.2004206 -12.116514 -7.4703016 -0.47030684 -7.9460287 0.4901531 2.0437376 13.997427 0.44724432 -5.7857065 2.0645256 0.3786095 -2.4462533 6.1126375 11.19008 -0.48647577 -1.5920254 5.376713 -4.1408734 -1.5565203 -5.305133 4.702814 11.104034 -3.7704613 -1.4097322 -2.7467754 1.2162119 -0.53927666 0.12546942 6.4289145 7.033913 -6.671688 4.6017365 0.55958927 3.916697 6.1978617 -0.83741283 5.6672673 -2.1745934 0.4632163 5.6897726 -4.6110353 -3.6503403 11.670282 -4.4276805 -1.979799 3.3896496 4.656765 1.1002406 -3.8215249 -2.1081464 2.713567 -8.420006 -1.3211875 3.695664 -3.7592988 -5.3732696 10.046347 5.311905 5.376884 -5.244923 -2.6004376 -0.36502874 7.5798016 2.1812649 -5.2038355 3.6775906 -5.347693 10.286464 -4.726502 2.1255808 0.09507587 -2.223309 2.539507 -2.6557233 4.300618 2.8579721 2.6194582 -3.5819983 -4.14092 3.6692424 -10.419368 -8.484725 0.14641559 5.926203 4.6384377 -5.741657 -7.188311 -2.8639572 6.245064 -6.326338 3.2518451 2.6813748 -1.8506305 7.7478843 -6.718485 -0.039639324 -0.59044135 6.317686 6.874705 1.7738596 2.4565916 -2.5420935 -3.4155865 6.026786 -10.802932 8.334279 1.8577962 -3.8726861 7.8601823 2.4967582 1.3321989 -11.675445 3.5942197 11.168139 3.649764 3.8200135 2.8813133 9.708901 10.616814 -5.364649 -1.3577946 -2.3000333 3.3067765 5.200689 -7.1483574 -6.619969 6.614907 -6.13025 0.0022339374 -2.566349 -0.0692146 -10.548696 2.8909023 5.0413384 -2.2681255 7.1258345 6.634794 6.4971056 -5.800726 -7.9207296 3.0188103 -4.785429 -3.7742019 -9.065507 -0.39420158 10.66821 5.684403 -7.902245 -3.0905116 1.251913 7.279551 1.202632 1.5068626 -2.7561305 -2.6901844 1.9630244 9.435468 -0.30381453 3.1450675 -2.01283 3.0257974 -7.4723606 -0.5568824 2.0804183 -2.7841918 -6.7096477 1.186151 2.8160641 1.3332864 6.0887957 7.127441 3.0173082 -4.4763904 2.795716 1.6918156 6.184582 -1.0707603 2.4845426 5.203348 2.270729 -0.8206483 4.616946 8.279613 2.2472835 2.6890154 4.4406457 -1.4370439 4.1266756 6.0234194 2.721622 0.71210295 -5.018232 -5.7899528 1.2046944 3.100583 0.9555665 -2.5955343 1.6737533 1.7082453 3.1038978 -3.2579708 -3.4668877 2.6263824 -2.7756271 -6.5261536 -2.4606578 1.2378092 1.1193208 4.232441 2.3890057 1.7861936 4.104901 -3.3582587 1.3934381 3.1434958 4.304429 -0.5473387 -2.3145092 -9.265472 -3.7647786 0.2984293 -4.106684 0.9997804 -3.0671496 -2.1512334 -1.0528615 4.342599 -1.8905736 -5.5263658 1.3700358 2.625983 -4.115638 1.6424516 2.1382961 6.3990064 4.0257025 -4.8239007 1.1396416 0.9971852 -6.0195756 -0.037979513 -4.2654243 -2.2963836 -6.076033 -1.8809202 2.2196763 -0.8646977 4.0073543 -1.3900553 -0.6182951 -1.1320912 -2.3882709 7.685342 4.1060224 -2.4406815 -1.3504759 1.0091085 0.17880419 -4.5361133 -10.98012 -3.271367 -0.7791523 1.1090995 0.10078021 -7.123081 -8.127024 -1.4113075 8.926493 3.687203 2.7290177 -2.6864512 14.029628 2.6215465 -4.032364 -13.148318 2.4760456 -2.9285011 1.4146916 6.7923727	10beta,14beta-dihydroxytaxa-4(20),11-dien-5alpha-yl acetate is a taxane diterpenoid that is taxa-4(20),11-diene in which the 5alpha hydrogen has been replaced by an acetoxy group and the 10beta and 14beta hydrogens by hydroxy groups.
129011082	6.0083284 9.3284235 3.7102118 -12.672311 2.4642491 -6.425794 -6.7306714 9.167635 -10.592416 7.9523253 12.011554 -12.302955 3.9174168 -4.590634 -2.3152854 -7.10574 -0.15801477 11.754274 -17.026003 -1.5099423 -7.670282 -4.532181 1.2693529 -22.512932 -5.9903502 12.511622 1.1331638 17.60593 -11.014289 -9.674972 1.9156318 -8.543021 -3.770316 10.16043 14.87241 10.729979 -7.4147625 24.30461 -4.666756 10.825154 -2.540396 -16.077728 -2.3958032 -5.0482607 -16.94101 1.4386753 -3.7922928 5.7286816 -1.8766289 11.1198225 12.954682 7.570849 11.4442625 9.249182 7.041259 -13.553528 1.8510281 -1.5392498 1.0843654 -6.9152117 -2.6345708 -19.295666 1.1239922 23.411028 11.450335 0.95661443 0.15237492 -4.555335 8.29241 -5.162701 1.0160784 -3.476778 -8.261389 10.120147 -4.114946 3.2631645 -2.9687538 12.9202795 4.75345 3.0779436 -11.83272 -1.23972 2.550886 13.168149 2.9956348 -1.0812963 5.3047028 5.806941 24.029434 -12.572856 4.4369235 10.29139 12.037671 -3.7847514 0.053492025 -2.2214878 2.4423993 -0.72689664 10.724706 12.934086 9.483084 7.406374 -9.076172 -2.1295037 -15.742113 9.71447 2.866352 1.6793567 6.8100386 16.393892 -8.778532 8.523086 -17.58138 -3.7687962 1.1787242 0.1913428 -6.5272346 7.9974895 11.237267 17.351522 22.222406 5.6096873 -8.089012 -0.8492892 9.155724 -29.999771 13.776965 20.863047 -0.1752891 14.129724 21.275305 -14.291379 -6.9411235 7.8985786 13.435162 -5.1673512 6.483873 5.1644797 23.419645 1.4663775 -12.515365 2.0403779 0.7409147 7.9349585 19.126287 -28.726542 -8.320874 19.575113 -16.512854 1.5686853 3.8222957 -0.083793834 -13.063531 5.403896 -8.855978 6.7911468 8.912512 19.442087 27.589865 -2.6883132 -19.572237 5.212795 -9.439517 -13.048249 15.623037 2.4107618 9.16522 17.18596 -9.160548 14.18076 8.374844 15.6995 -2.559956 1.6396753 -4.51694 -0.39451858 24.53893 8.142394 -20.955898 -21.276356 1.5484643 3.5725534 -8.511928 1.7772332 13.037382 8.685586 -3.7466118 1.1586692 9.42487 15.265539 2.218366 23.511326 -4.739149 -1.2744101 1.0657611 3.3288522 3.3061333 11.965351 9.483328 4.3457155 -11.038512 -0.30746782 5.563928 5.002708 4.2895403 -13.2082 0.5458398 -1.3473196 0.34901023 0.5791449 -8.88587 -0.74057794 10.251399 -18.09831 0.9162329 -3.3666494 -9.474462 -4.8065567 16.312254 -7.029716 -5.9532804 13.40736 -9.633239 9.034972 -33.96027 4.9944186 -10.07329 0.24462976 -10.643499 12.275384 2.6679606 3.9957516 -7.5896935 -9.788678 2.5801737 0.7822467 21.27025 -0.96772575 -9.630235 -1.736543 -1.9661798 -4.540361 6.629076 -5.284643 5.8401237 7.641826 3.1180124 -3.6290717 -7.0283895 17.309912 11.343894 -1.6913346 -1.0260781 3.047366 3.3983116 -7.074655 12.761605 -13.959218 -12.466179 -7.5644307 4.6099195 -10.0875845 -2.3639536 -8.609219 10.886511 0.2883603 2.3721292 -11.1209545 13.77944 -6.3802586 -9.014725 -7.175698 1.4451178 3.5737276 1.7393439 22.976791 -6.9179416 -7.461553 14.545609 -7.499459 -10.014272 0.32831186 -6.704584 -3.823908 16.772139 9.405704 3.2096899 -4.318781 12.31876 12.292785 12.78825 4.976222 11.933782 -1.0514479 8.823007 -10.811326 9.196305 0.42029196 5.540886 8.74965	1-[(9Z)-octadecenyl]-3-[(9Z)-octadecenoyl]-sn-glycerol is a 1-alkyl-3-acyl-sn-glycerol that has octadec-9-en-1-yl as the alkyl group and octadec-9-enoyl as the acyl group. It is a 1-alkyl-3-acyl-sn-glycerol and a 1-[(9Z)-octadecenyl]monooleoylglycerol.
14759579	-0.19792205 2.08463 -3.5284247 -9.294262 -4.1281915 -3.7691174 -5.1003003 4.688845 -3.6688147 7.3292975 8.96818 -8.261881 7.0130115 8.733551 6.8357234 -6.146991 6.7398014 -0.3451755 -15.526629 -4.585079 0.4179892 -7.590402 -2.4131222 -10.354376 -1.5449688 -1.7113413 3.0549076 17.445335 -5.36054 -6.2372637 -1.2815921 -0.9293508 3.9646335 3.1915002 7.3704224 6.076598 -0.07557679 4.9699802 0.6763972 -1.2401587 5.299184 -2.620036 0.7143079 -10.362353 -6.0440784 2.2153032 3.4491825 0.023803126 0.80801326 8.43669 7.7934923 -3.837817 8.164202 9.780355 3.63854 -1.2293309 -5.935968 -4.9145236 -2.1683357 -6.3712306 2.560172 -6.2710724 0.42993835 8.84399 -4.680322 2.4034507 2.713913 -1.9746349 5.559968 2.272458 6.4305177 3.306057 -9.70525 1.1390423 -3.864636 -0.92333925 -8.112402 5.497239 8.06198 -1.7536645 -4.5528717 -0.99639916 -2.8668566 3.762656 1.9431345 -0.15497592 0.75604117 -4.0096693 9.052479 -3.2722888 -1.8967304 1.1885929 7.9211493 0.8171736 1.1330343 0.77192026 5.3135223 1.7979425 -0.053092808 -1.5042582 2.274262 -5.4024186 -10.061883 -4.377768 -1.3529321 4.540654 -1.0627198 -3.5172708 6.24994 1.9274963 -4.3612084 1.5467391 -10.272456 -2.4278991 -0.572225 -5.7590847 -1.985221 2.5632288 5.121725 13.685479 8.746246 1.7229695 7.17694 2.0511081 4.4415097 -15.519401 8.619954 9.008957 -2.7180529 8.203824 6.568087 -1.2618387 -11.900046 4.224542 11.497237 0.38065916 -1.7933192 2.3066406 18.319712 11.852963 -8.54915 -1.0965049 -3.4245481 7.941794 8.733977 -23.680437 -3.1639342 1.759117 -15.117636 2.3643641 -2.311139 -1.8841299 -20.031351 7.281941 2.451037 -0.7243884 7.3420205 10.874592 12.738188 -8.992826 -13.616172 3.1683335 -2.5854254 -9.7933 5.767901 -2.1744213 4.242173 11.334354 -6.277447 0.2814987 2.7320042 9.753702 2.0167778 2.7676213 -4.5374002 -3.6635835 11.83553 9.471762 -6.679038 -4.017995 2.9192398 -0.19802731 -10.072885 -2.3610005 9.564702 1.4212418 -7.67516 2.0453002 -0.38935494 3.7952478 2.3730311 10.691386 3.607996 -3.1129684 -1.604672 0.79109615 6.6908507 -1.0773566 1.7754014 3.3223836 0.95736575 -3.0174336 5.2357917 4.9480553 -2.5335784 -3.2528126 2.078825 -5.421052 4.7218013 1.0787743 -6.6848316 6.614652 0.57022315 -8.312909 5.42219 -2.1873505 2.358947 1.0438746 6.5937366 -3.823497 0.6796319 5.8465805 -9.017912 3.83472 -13.6138 5.3689175 -0.19112392 1.0699387 -0.32120216 -0.20796642 3.4422464 5.7497683 -3.2872355 -6.5886836 1.3448997 1.6026632 1.1527624 -4.3304286 -3.1970997 -8.273664 -0.7144317 1.3901423 -1.242619 -3.3562624 -1.9167566 2.676277 1.1866922 0.14099605 -4.316664 8.936184 2.1334453 2.4962106 1.5975544 1.3567894 0.042821832 -4.2956815 5.4658356 -6.901942 -2.207885 -5.3729715 -1.633324 -11.562149 -6.8658366 2.400624 -4.1147738 6.88057 3.7058337 3.993473 3.4220607 0.16582136 -3.027227 -3.6537476 3.3482964 8.721268 2.89815 3.5588868 1.6504532 4.786038 4.9042816 -0.9360819 -13.6184845 6.658548 -8.183661 0.830076 8.222793 -3.8427935 0.41498467 -0.8227153 12.52932 7.793587 7.87601 4.2083454 7.469978 1.2335651 -0.6313897 -7.87666 3.400912 3.148938 2.6296022 2.7197928	2-methyl-6-geranylgeranyl-1,4-benzoquinol is a polyprenylhydroquinone that is 2-methylbenzene-1,4-diol substituted by a geranylgeranyl group at position 6. It is a polyprenylhydroquinone and a member of hydroquinones.
51042407	1.8738332 3.2049692 0.6999615 -5.069184 -1.6110307 -5.4669313 -3.1065626 5.908331 -3.117549 6.5287333 4.9808993 -6.4560833 0.7367907 3.9502246 1.447152 -4.57998 6.4335175 4.080143 -10.982352 0.5548316 -6.089879 -6.5274386 -1.4848958 -11.664721 -4.245213 5.017051 0.2878499 12.520442 -4.5109534 -5.4582124 -0.7892291 -2.793742 2.4321442 6.250076 6.1990104 5.209165 -0.115019724 9.767288 -3.4068 3.8217432 -3.6603389 -4.254472 5.1493 -4.9583063 -8.272331 -2.7692633 2.6903515 0.073577344 -1.3473557 5.9459724 7.8430843 1.6257204 7.208077 4.1502953 1.7898707 -0.18393098 -1.0416836 -2.6021216 -1.0241611 -2.148966 1.7823524 -9.081724 -0.6164823 11.874254 3.8762593 -0.43147272 -0.26848757 1.4103085 2.0610204 -1.1188403 -2.7211328 0.5768855 -5.6548004 5.762208 0.40316162 -1.1653137 -2.018105 9.010944 3.120658 3.6417465 -3.398032 -1.5972552 2.8002183 6.1028037 0.43685022 -2.232187 5.3940635 -0.88091326 12.304724 -4.9551206 2.4884322 0.50512093 3.4313323 -1.1991324 0.34318107 0.8136118 1.0924343 2.1560864 -0.119502634 4.764013 2.432738 0.18797085 -5.409598 -1.1967424 -1.4601071 6.148372 0.59897435 -0.24084488 4.0691476 8.411342 -5.8465734 2.574044 -6.7484126 -4.3173933 4.0820556 -3.5976386 0.99332696 1.2551725 5.650427 10.887286 7.5819397 3.1100965 -7.621815 -1.6946168 6.737608 -15.104285 7.4040694 9.215584 0.22423711 7.613344 9.528074 -4.823269 -6.8558526 3.9748864 10.2351885 1.075486 2.9205604 2.0180125 9.5097885 2.8626766 -8.095658 1.2652326 1.4319686 6.340757 12.404879 -14.198142 -6.6920037 8.488535 -9.810932 1.7460096 6.4786053 -5.557701 -11.198692 4.8694787 -4.8894176 2.469657 5.034335 7.3379145 11.252092 -4.8348403 -6.590927 2.7101612 -6.581902 -7.7066216 2.9561286 1.8241566 12.213072 9.91044 -5.6487956 0.8085846 3.46637 7.9823647 1.9103441 0.7705622 -0.6036005 -4.734926 10.754519 4.798857 -12.061591 -5.621246 5.0247874 -0.11171603 -8.2508545 -0.30116445 6.5096297 3.6818306 -5.5635214 2.9445121 2.9952474 6.006596 6.1266394 7.7711535 -1.9831836 -2.7730608 0.514354 2.3607714 3.2725692 3.334092 3.5796423 2.3720815 -4.337709 -5.4208117 3.8509004 5.563498 0.8534152 -4.5164113 1.5544217 -3.0024765 3.1486826 1.3719277 -1.1969302 3.785227 3.452402 -7.2234306 2.382789 0.8272368 -6.8472342 1.0916989 5.846326 -2.5901685 1.1787769 -3.591235 -6.1135693 1.3799442 -15.291329 -1.6428744 -1.1557809 -0.021378368 -2.2323754 3.7330127 1.8711152 6.209717 0.0082311705 -2.5932431 -1.7097683 0.30377525 7.1018324 0.9272702 -3.0073168 -2.6942024 -1.7340897 -5.082497 -2.4085608 -1.5282397 1.3563645 1.6775312 3.4037247 -2.1117027 -6.3514442 2.7967548 5.143738 4.948152 1.0575762 2.4776082 -1.7763197 -0.058370687 6.3352556 -8.503464 -5.203383 -4.935569 -2.1470613 -3.0461195 -3.9301486 -0.93610716 -0.03724421 -3.1217165 0.96549493 -4.7859364 6.588033 0.30413592 -2.5782886 -3.9333603 1.4276879 7.2162585 7.358568 5.024805 -3.4068758 1.2109128 2.774292 -4.6294904 -10.506758 -5.3091574 -7.099938 1.3465867 7.537513 -0.54665333 -1.0246592 -1.241297 10.158591 6.237463 7.415104 1.9617622 10.863952 -0.45795026 1.6810362 -10.244745 6.4521027 0.39034325 4.803255 6.765676	Seco-plakortolide K is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4R,5R stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol.
3295	1.0764061 3.9566662 -3.2388308 -2.0763085 1.62256 -3.4362876 -5.137306 2.115854 -2.864082 2.119277 5.670309 -6.0237927 0.65991235 5.7245693 2.6441152 -3.4426694 0.018764146 0.29273936 -8.104002 3.462012 -3.9333508 -1.6447293 0.5342432 -3.8649745 -2.0338757 -0.4178266 -1.7054164 3.3446546 -3.79806 -3.134597 -0.733804 1.0753213 1.5371678 5.8675675 0.79140115 2.7006826 -1.2447555 2.4037101 0.9443567 -1.6429412 -1.0585823 2.2908816 0.4411767 -0.79595625 -2.0510156 -0.64220166 6.335372 -4.099697 -1.068937 1.868349 3.259736 1.1990491 2.7022724 2.9330168 -1.6477606 1.4948287 -2.8063211 -3.03043 -3.7589717 -2.2301753 0.15060434 -1.1000522 -0.59968597 2.182836 -2.7517338 0.39954063 0.340522 0.99021965 -0.43948346 2.3782878 1.4036783 0.04747361 -2.3484397 -0.6465985 -2.7286136 -1.7142522 -5.0677705 5.7636833 5.9367046 5.813816 1.519582 -3.422597 0.29740465 1.9633206 -1.0466056 0.49989012 -1.5542066 1.4783648 6.9911327 -2.204111 -3.2193031 -4.333291 -2.1203866 1.3579078 0.5827723 2.0018737 3.5508306 -2.5529008 -1.8976026 2.859068 -1.8966802 -3.7805421 -4.2528057 0.20179781 1.9605933 0.39260536 0.59158206 -3.7223346 -0.05337216 3.4892576 -4.906584 -0.80219424 -3.87719 -2.5600958 3.8700066 -0.59100085 2.5666592 1.2806883 -0.2738241 5.658796 3.908018 -2.80378 -5.2179976 -2.8042958 5.9176493 -4.3424544 7.32804 2.6454942 0.11001679 2.4307847 3.862896 -1.4535224 -4.726369 2.9775515 5.21345 1.1465099 1.0892416 -2.835005 1.167701 3.306042 -3.0090666 -0.43609568 -0.959793 1.7361593 7.7234535 -2.7383087 -3.1921573 4.2276998 -3.7312224 0.9105748 5.8916335 -2.2820737 -3.806992 -0.34493983 -2.267988 -0.0063324664 3.0728383 1.4777895 1.3569617 -5.0396857 -0.1916167 -1.0137355 -5.9870467 0.5854005 4.379387 -4.316775 6.804062 3.6863496 -2.0471096 -1.5340593 1.452705 -0.32803428 5.165932 -0.61462116 2.3628051 -1.0989274 4.468752 0.97081953 -2.250513 0.2032246 2.801337 1.9073514 -3.0625525 -2.5853713 3.407066 1.2373698 -3.2193687 2.734758 -0.0714662 -0.33764875 6.8898005 0.38137805 0.9400678 -0.48011434 -2.1534362 -3.1123848 1.1867093 -0.9128519 -1.1797379 -1.7021711 0.46232396 -7.120917 2.061887 2.8117633 0.411673 1.8973876 -1.4337735 -1.1622123 4.4401374 3.1644757 -3.191431 4.863441 2.8513265 3.9872408 4.78313 3.5059822 -0.84611 2.5477715 -2.3213062 -1.0699134 1.7376498 -7.4649386 -5.2576547 -2.426676 -6.2779884 -1.4795607 4.5645423 -3.1865888 1.8897601 -2.0356154 1.5108864 7.889185 1.1256922 -2.7942274 -1.519141 2.0975037 0.2551257 1.0124209 1.1746705 -0.466604 2.1878488 -5.276431 -1.3590105 0.28073347 -2.0171893 -0.4496626 5.5723686 -0.14458676 -2.0084047 1.7973781 0.14546241 3.561679 4.6275544 -0.32117277 -4.4551926 0.65895736 1.621471 -2.768899 1.3090416 -6.215543 0.47050998 -2.2589834 -4.11311 3.3645205 -2.1904502 -1.5089483 -1.9852569 2.0233243 1.2569839 4.6179495 1.3759105 -0.95446825 1.6925141 5.3245506 8.001066 -3.7758322 2.8313007 1.7896569 2.0226004 -1.6024817 -3.3901362 -5.7883763 -2.9771967 5.539805 4.4459805 -2.2457597 4.7356114 -0.37230092 2.710258 -0.73296237 3.385357 -0.8188022 4.698055 -1.852932 1.8298485 -3.306038 -0.4647101 2.9132257 0.27812594 1.4146274	Ethoxzolamide is a sulfonamide that is 1,3-benzothiazole-2-sulfonamide which is substituted by an ethoxy group at position 6. A carbonic anhydrase inhibitor, it has been used in the treatment of glaucoma, and as a diuretic. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, a diuretic and an antiglaucoma drug. It is a member of benzothiazoles and a sulfonamide.
54751308	0.37514505 6.5651917 -0.78890043 -3.420932 -3.192177 -7.398965 -6.931733 0.057578392 -6.226149 2.2169933 10.026871 -3.7380102 3.6764183 -0.002814658 0.16692266 -0.31370595 2.9730182 0.50221634 -12.096094 5.665968 -7.3428025 -5.1771607 0.6648089 -8.201427 -5.009341 0.93456364 0.43006548 10.393558 -0.50857794 -5.844428 -5.9320927 -4.1753993 6.6147885 7.6749144 3.3032765 7.4296746 4.884516 2.2100742 2.8276951 5.404535 -5.179323 -2.8648624 2.4308617 -5.1829996 -3.600566 -0.06581269 5.561943 -7.321858 -5.54791 -1.1151173 8.463576 2.6746285 5.310237 3.1304848 3.8634102 6.3812203 -4.2250705 -1.9171064 -4.183125 -1.3874253 1.0271603 -0.6780838 2.0313172 6.35546 -2.4509566 4.543707 3.3927047 2.1821532 1.9521031 0.8240893 4.3621287 9.760302 -4.4956994 -1.7250967 -4.8122253 -0.79159737 -2.7729526 2.8593717 6.9393764 6.437155 -0.066837445 -4.7819285 1.0527539 0.8267327 0.75521296 -5.237352 -1.7204279 3.3579557 6.822282 1.9951245 -0.3359986 -5.442144 1.1804034 5.0819597 -3.387927 4.035206 -0.84372914 -1.4702053 -7.446724 0.5317212 7.5025473 -1.6681759 -6.051476 -5.491761 -0.24631687 0.4822866 -2.1226785 1.223244 0.73584545 6.221701 -1.5397052 -7.1985874 -6.203205 -5.3765845 1.4129797 -0.6751137 1.214618 3.899201 -0.7660564 3.2428453 2.6665628 -7.5781646 -3.7533464 -3.3849773 2.5859432 -4.726882 6.586219 6.182931 -0.9344635 1.9196358 3.725984 -4.0392833 -11.601469 7.327314 6.409584 3.3813112 -0.10471007 -3.509912 7.4981494 -0.76508385 2.110076 0.7001732 1.7645451 3.6667526 7.829254 -12.998939 -4.330755 6.4561024 -3.0602553 -0.28215718 1.6678996 -3.9539635 -6.0439024 0.93625104 3.4643893 0.5677085 6.436839 0.8934463 -2.0827794 -3.1047945 -2.0871336 0.90215296 -3.3729389 -3.074073 0.06902076 -6.275863 14.096039 6.79826 -5.5954084 -1.7423584 -3.540784 2.511697 5.267476 -1.7698516 4.042206 -5.6954575 7.4307475 -2.7934346 -2.9229505 -1.5769982 7.0051813 -1.5551167 -6.343909 -2.094777 4.009168 1.941071 -10.762059 3.5604224 -0.34298098 -1.3036561 10.062807 4.0605774 2.0177836 -3.5082257 -3.3319364 1.3667527 8.653633 -4.664106 -0.60540026 -1.0689466 -1.2826728 -5.341653 4.06232 3.1904695 1.450993 -1.3789247 0.9858251 -2.7640908 6.292562 0.2554183 -3.5951126 7.0390534 5.3977776 -0.012828134 8.71452 -0.40874043 -5.435401 -0.3444937 1.4539373 2.8353395 5.7085495 -4.356702 -6.8284626 0.42824155 -6.7781577 1.7040682 2.4128006 -5.8039317 2.070576 -0.22136724 4.9725375 8.687011 1.8663411 -0.7314493 -0.07098146 0.07102026 0.65641105 -1.4319745 -4.8318515 1.6350894 1.0729579 -3.5519295 -1.9510657 2.6357613 -2.5792222 -3.1287386 2.4111497 2.0530584 -8.329814 -0.31950042 3.078892 6.1622033 3.6142526 0.55074465 -5.061045 -2.6293108 5.183746 -0.21334638 2.4235485 -4.5882416 0.12707417 -1.0620723 -1.3725526 -0.22596863 -4.7796803 -1.7761481 2.9050014 1.0571353 2.9973478 -0.5562577 -0.16506767 -2.0505123 3.881179 7.310878 8.639495 -5.020368 1.0883845 5.6142383 -4.844444 -0.07334258 -9.971056 -2.8286278 -5.269517 3.3044481 0.0061277 1.7203418 1.3451135 -2.3098388 0.7208242 0.019047856 5.6297708 3.6956954 0.81510353 -6.6805596 3.7572014 -0.4649157 1.5823371 7.5756774 4.66386 1.1508381	(2E,4E)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxo-octa-2,4-dienoate is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It has a role as a mouse metabolite. It derives from an octa-2,4-dienoate.
5288664	2.2357767 29.2899 5.6137266 -3.4750667 -7.93283 -45.18103 2.1669867 2.3682582 21.138899 10.187707 4.9667025 -12.056126 -18.23583 13.523711 4.5376253 0.8684566 15.894708 -9.055071 -53.15619 32.095978 -15.690105 -38.58926 -29.66545 -12.07475 -19.664625 9.7101555 6.720817 18.461868 1.036903 -13.827966 6.475982 -8.987893 3.6686 22.681814 36.82134 2.616393 -8.948676 25.424648 -3.2615263 -1.7347528 -27.677876 16.780226 4.6779714 -3.9230828 -13.741923 -1.5873975 -2.4028797 12.188815 -12.664234 34.31247 20.640858 -7.0011177 16.594292 6.845687 23.534975 6.965846 -4.921129 24.365679 -10.277768 -8.859038 14.498047 -19.186705 6.863996 31.99819 -14.377805 -4.146889 14.081548 8.295837 4.1325736 -11.748076 0.039945547 12.730921 -27.654055 7.069777 4.0842543 -6.328563 -29.036142 27.466377 1.3033149 12.770615 -20.172226 -19.237785 -7.157033 7.3031898 10.702635 -11.310336 19.634275 8.06516 23.597408 -6.1328554 -0.534214 -4.5661936 -2.1201644 7.1531863 -5.7191 3.2946937 21.288792 -1.6191583 -3.828418 -8.89347 25.6321 -2.0414047 -30.136297 -6.816837 15.156037 4.9208307 -4.0684204 3.7555263 3.6321104 16.64678 -16.663668 5.7638135 4.8198276 -2.462181 36.640663 -18.040203 -10.580526 8.8550005 23.33317 15.148858 14.596759 8.010767 -37.46248 -6.5031924 15.435372 -35.716194 30.955475 25.475863 -24.398285 18.172863 2.8383648 12.873938 -34.551826 31.789555 52.967293 2.2390854 13.851697 -2.812238 41.111137 26.688662 -11.557825 -1.10862 5.653785 13.331938 45.352753 -26.783478 -17.8452 38.33293 -22.262886 6.4065266 14.257151 13.58195 -26.794718 4.6372523 3.8066337 19.591862 44.168674 28.30614 37.078407 -12.425675 -32.90423 -3.7157378 -23.518213 -0.9253448 5.193453 -10.517514 61.639263 9.973737 -24.076466 -0.17654258 16.975523 20.444513 22.389269 -11.451857 -8.483641 4.8851714 40.486435 28.951529 -5.7760644 -1.4020563 -20.126251 -2.4960938 -24.957571 4.4786882 12.103228 1.0121791 7.0809155 -13.424099 13.550612 -2.050191 20.174467 17.01335 10.109237 6.3424387 1.7298039 19.219074 15.344315 3.0795505 4.1778893 0.20471555 -5.4916196 0.36092943 17.91689 26.901417 17.427378 -0.8664053 1.9544039 -4.098272 4.6014647 20.401676 12.081813 -1.794949 -17.645718 -5.5403767 -2.5223472 13.601222 -6.949496 0.5905784 18.86371 -7.2122626 -4.6304283 -3.6565197 -4.43922 27.895952 -19.409122 -22.170174 -21.59944 12.134352 2.5110188 12.001708 4.0829163 11.048198 3.3449883 1.7246586 -0.52683413 -2.103513 23.51597 1.9237953 -30.316668 -21.683666 -2.1299465 -3.9149103 -5.720613 -0.6013089 21.069588 -4.324671 -4.724794 -12.73821 -5.751231 -4.8660817 14.035664 7.403014 -11.090461 13.951553 12.345771 17.692554 2.7312512 -33.113785 -8.573874 8.572416 -18.644913 -12.88566 6.4955344 -0.45611858 8.908727 -12.076873 19.267681 5.0372896 17.656948 -10.608825 2.351977 9.8606 -1.8218894 -3.7487538 34.33535 31.314386 -4.9692464 -17.810925 6.8901706 10.801472 4.188325 -7.177106 0.5363741 1.3473821 17.127548 -21.568419 -13.486319 -5.756508 21.097433 0.26730156 14.052448 -26.621353 42.016087 -6.927722 2.4789732 -36.209522 -8.129095 -9.44537 20.903568 16.460548	Alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN1P is an amino pentasaccharide antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has a role as an antigen.
4369573	1.6160523 10.001328 5.082146 -9.627798 2.7252448 -15.8091545 -4.0512514 6.177083 -2.1682646 4.943014 7.223687 -13.453246 -3.6454968 -0.16678599 -0.29501885 -5.6092353 -0.44961262 1.0596287 -22.424335 4.7257667 -11.326042 -12.78267 -4.475507 -17.536083 -7.238467 10.562908 2.613007 10.350752 -6.1908097 -11.405781 2.752818 -7.423589 -0.4544397 11.884237 15.215734 7.869728 -8.059417 19.667963 -2.6872323 9.343662 -8.950077 -9.616601 -1.7730165 -2.3181906 -12.794229 0.34807944 -3.2163556 7.845877 -1.2462684 18.180256 11.456493 3.8444686 10.7408695 6.367618 12.739919 -6.5728183 2.7302663 3.644871 -1.236558 -4.8127146 -0.73499495 -16.892635 5.420853 17.004822 3.9552267 0.44275683 2.0847366 -0.6195927 1.2629385 -4.562488 -0.095883414 1.4968337 -9.906283 8.236936 -3.6235971 -1.9680972 -8.386789 10.91918 0.2209064 3.5001292 -12.153876 -6.471005 -1.124439 9.878434 5.5095515 -3.1850793 9.613205 5.8458934 18.193907 -7.4631677 2.5141592 5.258069 4.9958644 0.039990596 2.1508133 -0.67891276 4.8557386 2.3927588 4.837326 7.6028023 10.343344 5.819206 -11.696491 -2.2196121 -4.313694 5.675148 0.031640768 5.1610346 3.3887706 11.74449 -9.12043 6.020546 -7.64331 -3.4849443 8.777595 -6.12628 -4.9210668 7.672177 11.774958 14.144533 16.845118 6.6662297 -14.939144 -2.1796746 6.786511 -23.460749 15.194267 17.32732 -4.5308676 10.480895 13.199852 -3.6534 -10.203583 12.307714 17.835938 -1.8308887 5.819598 1.2528564 23.340631 3.9277842 -11.415566 0.68718064 2.9159455 8.275877 23.1362 -20.801998 -8.715394 18.47346 -14.563944 3.2507308 8.06072 1.5208156 -12.994604 6.133958 -5.675368 6.427906 15.066599 16.2564 25.28539 -3.7111042 -19.526112 2.4550898 -10.380873 -10.206891 11.726196 0.6041964 20.986238 11.593707 -9.228317 9.118345 7.684142 16.746485 1.957758 -1.5197196 -5.1965303 -0.04498504 22.904581 13.942313 -16.712458 -18.64234 -3.383864 2.1618137 -10.983954 3.9044523 9.977126 3.6260462 0.22718456 -2.950214 8.134462 10.652615 6.3507476 17.189089 -2.729569 1.0105691 0.2652403 4.916324 1.6080433 9.190152 6.375609 1.3485341 -6.5507503 -0.9779598 6.868268 10.058889 4.5476975 -8.985958 -1.3755789 1.3638452 0.40888822 4.4430933 -1.7248315 -2.9067273 2.1858196 -10.665206 -2.6967936 5.095381 -10.09932 -1.4112296 12.305069 -7.740461 -5.020868 5.9776583 -5.283446 9.805559 -22.202545 -1.8788652 -10.364053 2.103579 -7.0151935 10.979035 -0.029977992 2.837397 -6.0392094 -4.443861 1.5248872 -0.6108483 17.351686 1.3202486 -11.520592 -1.5259737 -1.9811306 -4.696951 4.128796 -4.046136 10.784098 5.1374393 2.4293556 -6.8178234 -5.68596 8.275123 9.104047 1.4741281 -3.3448856 6.546141 4.915551 -0.70230067 7.73657 -14.197541 -10.789462 -2.4886408 0.48027468 -9.356938 -0.1695992 -5.200446 7.663598 -1.6316571 4.6808715 -4.7867584 14.338987 -5.7536616 -4.4957547 -4.42778 0.13601893 2.492173 10.2077 19.341362 -5.497235 -7.8288455 11.246656 -0.9169268 -4.9460225 -2.0934806 -1.5232882 -1.2718358 17.457949 1.0901437 -1.829921 -2.1893961 13.851471 8.186187 12.587816 0.5655736 17.27057 -3.7792473 5.215082 -16.477356 3.665268 -1.2324617 9.19911 8.219671	1-O-(alpha-D-galactopyranosyl)-N-octanoylphytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and an octanoic acid.
82398	-1.755549 6.9731836 2.0333548 -2.6611323 1.4208264 -14.03173 -2.8325999 2.1891296 3.6514862 3.7621515 5.1490955 -5.6300077 -3.1069713 3.6255865 3.3423042 -1.9226416 1.1161909 -4.447036 -13.76491 7.2786174 -6.075062 -9.909176 -5.542037 -6.472534 -4.5784683 -0.08032914 1.1485615 5.4399676 -0.8945464 -5.1116853 -0.119460836 -2.0049796 3.056697 4.553595 6.444508 3.689676 -2.0683053 6.895759 2.1434276 1.4326103 -5.887598 2.408935 -0.08320102 -0.43304175 -1.7118152 -0.38737702 3.8800192 1.4229712 -2.4163926 9.4274 7.9959846 -1.6618991 6.079364 3.2325969 6.809724 -1.5148246 -1.7798946 2.5433424 -4.7369423 -0.62300396 2.5501134 -2.4151745 0.47764328 0.9614196 -2.9048789 2.690185 3.661282 1.9236817 -0.7282628 -1.9633545 0.9689869 1.3714625 -4.8977275 3.2280972 -1.9323922 -5.470936 -9.909744 6.9293804 4.532771 1.9004952 -4.3703346 -7.5935225 -3.6537888 0.75472397 3.4126916 -4.02651 3.3895144 1.379473 6.7520533 -0.9185785 -1.3197069 -2.165166 -0.2095558 3.890377 -1.2005228 -1.1474729 6.0408325 -0.5613397 -3.1275046 -1.3698698 2.8457003 -0.596152 -8.265327 -1.6746163 3.437643 1.5432236 -1.4485396 -3.4320247 3.193285 3.725646 -7.303903 0.27766052 -0.6048955 -1.0479387 8.5407915 -6.0904865 -2.6065352 2.8661287 4.8609014 6.0604396 5.542908 0.9786961 -7.7825046 -5.3766317 7.989089 -10.528677 10.173826 7.2659373 -5.9114394 4.228276 0.12574704 1.1351662 -9.562808 9.011225 10.015415 4.1263986 1.8336676 -6.243406 10.295856 7.416083 -1.9734006 -0.60203105 1.093254 5.0940723 16.023968 -6.9470863 -3.0590672 10.984514 -7.050555 1.2623352 7.5274606 -0.9348808 -8.931096 1.1969805 0.6752931 2.5325289 9.954289 4.618677 9.380403 -3.817127 -10.249904 0.13997668 -7.136135 -1.2502537 5.383544 -2.8537083 16.67538 6.6859837 -8.82954 -2.6391206 5.0556283 5.3449945 7.297531 -3.2650614 1.8069832 -1.9069422 11.928471 7.604491 -4.8228183 -0.41096586 -1.769454 0.8508028 -8.371677 -0.75806946 1.3325166 -0.3429739 -3.316936 -1.8267424 0.67993534 -0.53888667 7.4109373 2.6132388 0.89471745 1.0610436 -5.1320486 2.170887 3.1406727 0.34171084 0.07555944 0.4828553 -2.1815486 -5.9929743 4.181541 7.841222 2.5387926 -0.6108883 -0.07308255 -0.5590064 2.8161607 5.8586783 -1.2140527 1.8517714 -2.9727857 0.57751596 0.032745074 3.5469632 -2.5674915 0.19165397 2.0199027 -3.7815132 0.88947463 -2.7445734 -4.8838987 2.1507049 -4.0452633 -4.0245605 2.261526 -0.4320346 2.3768315 0.08912818 -0.21401301 5.9957457 1.624649 -0.40326792 -1.3430665 0.7446156 1.2019641 0.6647355 -5.06105 -2.4683352 0.5682699 -2.9860628 -1.7919307 -1.39939 3.862821 -0.5943314 4.060274 -2.7240593 -4.430417 1.8254579 1.4754751 5.9291205 1.1620378 0.4584647 -1.5617495 1.9848734 2.7315557 -9.3634205 -2.0290504 -2.8749175 -2.1022239 -4.677724 -0.11323519 1.1324124 -2.3773375 -2.9172797 1.6789522 4.3940506 6.1943564 0.8359931 2.1253066 0.35533923 3.4064 5.887853 12.717128 4.0047703 2.5720623 -1.3580219 5.0824137 2.886012 -4.940817 -4.5354333 -1.2641467 2.9601004 6.6661563 -5.5693665 -0.2857774 -2.0954297 7.3301578 1.4950255 6.572386 -1.1466149 11.077452 -3.2811158 5.235101 -8.188582 -1.1086556 -1.7140262 5.432426 4.066061	4-nitrophenyl N-acetyl-alpha-D-glucosaminide is an N-acetyl-alpha-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-alpha-D-glucosaminide. It derives from a 4-nitrophenol.
86289870	1.1132439 3.7955916 1.2629056 -6.9360046 1.7696936 -5.530122 -1.0809263 5.666524 -4.6813183 3.237905 3.1589684 -9.112043 -0.9289597 -2.9305046 -1.6414461 -3.6129062 -1.9394373 4.1149764 -8.57709 0.798662 -5.8736377 -4.6883864 -0.3945253 -12.980056 -2.2952373 7.035968 1.244068 7.6567874 -5.32876 -4.9726267 0.9265899 -4.4212246 -0.85544956 5.8589945 6.1268606 6.0811076 -5.300759 13.566621 -2.9730718 7.1520762 -3.5476363 -7.2917767 -0.54628694 -0.88986623 -9.726011 0.25086626 -2.6038826 3.7255235 -0.46590176 7.707027 5.552712 3.9543245 4.953365 4.710808 4.064582 -6.490742 2.1121716 -0.1752275 1.2575253 -3.5701709 -1.4977286 -10.551322 2.6256657 10.994894 4.826607 0.080257416 -0.10730126 -1.0969341 1.9635571 -1.7608933 0.3766572 -0.8674046 -3.8043962 6.17775 -2.4884527 -0.21263385 -0.5498518 5.824625 1.2213821 1.5017041 -7.1611485 -2.8041542 0.3847219 5.6699657 2.8321824 -1.6856033 3.3739798 3.5756261 11.187892 -4.3874116 1.5533438 5.5717006 4.661546 -0.8837557 1.0654666 -0.9260143 0.09386739 -0.8060254 3.3414109 6.681066 5.220392 4.4634356 -5.687112 -2.1816626 -7.0715284 4.452378 0.04328932 3.7276938 3.1863215 8.038369 -4.826096 5.0228567 -7.344564 -1.7403784 1.9411182 -2.4565413 -0.9442363 4.390577 4.6381674 9.37534 9.707393 4.589475 -8.226365 -0.7896074 2.2004178 -11.302579 6.574015 9.995982 -0.9320619 4.155309 10.405864 -6.03736 -4.122528 3.6160734 6.4214745 -2.9536092 3.6658792 2.6998215 14.09343 -1.53307 -7.7442746 1.0212061 0.52824545 5.428877 10.9853735 -13.861215 -5.281864 9.986965 -7.261621 2.280915 4.0424223 -1.0301532 -6.5461736 3.06085 -4.863898 4.3766217 7.331503 9.961875 13.513884 0.09805388 -9.394874 1.6283696 -5.111224 -7.014308 6.4122105 0.6137717 7.621519 7.801635 -3.78791 6.7287226 3.2392375 7.8440995 0.12833577 0.18632883 -2.60474 -0.5879238 13.031573 5.6492844 -11.80179 -12.835485 1.1718924 -0.18027222 -5.7565575 1.5104177 6.6870313 4.5752907 -2.3119597 0.74832433 5.827455 8.477893 3.9349842 11.867139 -3.1759918 0.21854123 -1.2653401 2.6897893 1.4783922 6.290219 4.9799576 0.88683546 -7.108223 -1.0287341 3.596442 4.554752 2.1287463 -8.032656 0.9153485 -0.012273034 0.93184114 1.3719395 -2.0871282 -0.10625711 4.1373005 -8.4370365 0.2962681 -1.8157438 -7.880849 -1.48479 8.46942 -4.515342 -3.3958502 5.652727 -4.2495713 5.4768324 -17.015797 1.2508798 -4.99647 2.4327912 -6.029881 7.299505 -0.22162732 2.060568 -5.482302 -3.6868823 0.742203 -0.19637787 10.32298 1.0782151 -4.7210383 0.89983654 -0.7612196 -3.4809818 2.4505038 -2.548431 5.153024 2.9804091 1.4911969 -2.7639756 -4.6546173 5.8066688 6.949004 -0.405425 -1.5829465 3.1212547 0.4577921 -3.2107399 6.41456 -7.7779975 -6.4947705 -3.1871321 0.77598625 -6.7093945 0.32835844 -3.6478267 4.700179 0.2582958 2.1400812 -6.5162005 7.2170544 -3.4888616 -4.841851 -2.7925134 0.96082294 2.6044843 2.64081 10.434562 -4.391076 -5.2760596 5.307587 -4.408768 -5.8512025 -1.0852127 -1.4866338 -3.012356 8.395274 1.8059145 1.0146084 0.36084113 6.3472996 4.4053144 7.287769 1.2700177 5.9077363 -1.1233995 2.1680813 -8.989795 5.0629644 -0.7331224 5.5649815 5.8923345	(3R)-3,19-dihydroxynonadecanoic acid is a dihydroxy monocarboxylic acid that is 19-hydroxynonadecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 19-hydroxynonadecanoic acid.
57398142	3.0058832 5.2625175 -2.5948372 -2.9501538 -9.032109 -2.8949294 -4.3092155 -1.4825087 4.502024 7.17592 11.244995 -8.579637 -1.4061594 15.317828 2.9586945 -2.3545778 17.71662 -1.8214985 -13.310655 3.8987184 -0.6980528 -16.163538 -7.6394663 2.8888757 -6.5511966 -1.2331614 -2.370903 14.249932 -1.2200049 -9.964001 0.95990634 -1.724817 -1.4725739 8.492069 9.019776 2.5343986 -3.4277294 6.4923835 -4.3319325 -0.86737263 -3.5920954 6.603368 14.462452 -9.602781 -2.1498277 -4.461798 -0.15124771 -1.2861998 -1.4137084 2.5177977 8.441217 -6.8402667 5.0167108 4.5758414 -0.16561346 13.097692 -3.3756151 4.8305774 -1.7740177 -1.3411015 8.196446 -4.8505526 -6.871308 15.088929 -4.8550324 -4.2732925 7.10654 7.9471664 1.482754 0.0961726 -5.6615543 -0.8535608 -8.534443 -1.8361671 5.972733 -4.690391 -1.3586261 13.252723 6.49798 10.126034 -2.0363908 -3.8038592 -0.37934655 10.96368 2.8408198 -5.010263 0.7117816 -6.331192 12.332655 -4.8023076 2.952092 -0.16218084 -3.910418 2.0936382 -2.4210417 8.632655 2.3016524 5.4757605 -6.503205 -3.5337553 0.25695536 -14.492239 -7.7938123 0.27229652 6.4228306 6.9013286 -3.9316938 -13.47176 -3.002007 9.711308 -9.197163 4.0890036 -0.8697124 -3.3503406 8.767318 -3.0425248 -0.12665646 -6.512079 6.135286 9.065738 2.638657 2.8855608 -4.8188705 -2.6584332 12.142806 -13.434338 10.0767765 1.6985749 -1.0795877 10.502647 1.5195953 -0.24977124 -10.878431 2.9491417 13.148817 6.4039955 2.583696 5.1320186 11.644509 11.613303 -5.6521764 -2.2574394 -2.4178965 4.41477 4.2076297 -8.888256 -10.002851 3.8901486 -5.1818013 -4.438267 -4.9678726 -2.5604532 -13.317367 4.010606 4.572508 -1.9999797 4.0705914 5.269449 6.1730433 -7.04853 -2.675446 4.3433948 -4.873369 -5.12414 -8.597808 1.4261342 12.733157 5.4026904 -11.331789 -6.680652 2.648792 8.97457 1.083744 -0.30433264 -3.584594 -4.8836856 1.2282293 6.696159 -1.0499206 4.411925 -3.7043228 3.0139823 -10.568026 -1.8801736 4.8956223 -0.7724434 -14.743744 8.558794 3.4409864 1.1842909 9.024681 4.8592973 4.006645 -7.5029674 4.875462 -1.3679433 12.865275 -2.2316265 1.2829617 1.9502162 0.020807244 -0.4214005 4.2160316 11.4667635 1.8595067 4.1110015 8.547017 -2.8403144 6.7569666 5.5608068 0.5483815 2.9387195 -4.3126626 -8.967366 6.1252832 -0.123643406 -0.5055538 -0.38435784 1.5852675 5.382875 5.984713 -7.127691 -5.3617845 -0.40652752 -5.157331 -8.612282 3.1748457 1.2729615 1.8272713 3.289574 2.3741617 5.6638546 4.048981 -8.293132 1.4164535 2.9209998 2.6334016 -2.2234614 -3.8790224 -13.700342 -2.922842 0.40164816 -8.995068 1.9597218 -7.6459384 -6.485565 1.2118454 6.0072923 -4.9715705 -6.821004 3.0921762 2.9531868 -3.8200128 -1.5058028 -0.25904828 8.132676 6.3337574 -2.7340856 3.5742972 -2.9135437 -7.9701476 -2.831272 -7.6831007 2.547537 -5.8087373 -5.1835766 2.2476447 0.21060689 3.9613876 -4.7920403 3.170389 -3.4407642 -2.1438863 16.034542 6.3121076 -2.1861787 0.25339693 8.722433 -2.2338684 -7.3529706 -19.027895 -4.8321934 -4.7614036 5.1043286 2.1624866 -5.0037527 -10.171241 2.9027584 12.656093 4.0405283 7.9737835 -1.0204142 18.029942 4.6415186 -5.4796824 -13.792281 4.486207 -3.3226974 2.228475 11.111184	Berkeleyone B is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, an organic heterotetracyclic compound, a terpene lactone, a tertiary alcohol, a methyl ester, an epsilon-lactone, a beta-diketone and a tertiary alpha-hydroxy ketone.
25245257	4.603345 8.088151 -1.7202735 -14.088945 -5.657931 -7.364198 -4.628865 10.672001 -4.136988 13.889458 14.370139 -8.483541 9.087647 5.8094425 6.0606694 -13.519906 6.386413 1.8902651 -20.90492 -8.420665 -2.34371 -10.864483 -9.415036 -14.872669 -9.494952 -1.0925771 3.9308407 26.309496 -9.711696 -11.413959 -4.311399 -1.2043273 3.8198996 4.0161767 17.726963 8.435383 0.66623646 9.884233 -0.47156054 -0.038024746 6.0787706 -4.9772296 -0.89937353 -13.983067 -14.593352 7.35992 2.5312326 1.6599439 -3.4358997 4.8961296 16.500263 -7.508421 15.593289 15.021115 11.98338 -6.6578946 -5.397278 -6.285884 -5.611425 -12.025585 9.776309 -10.888717 2.2182546 18.082376 -5.308756 6.8622723 5.9116244 -6.629882 15.069013 -1.529482 8.299707 8.200819 -20.749973 4.281498 -5.270651 1.7462076 -13.774589 4.334012 7.0912247 -8.027988 -10.009845 -2.2214193 -5.8209934 4.6945095 1.906831 0.18398622 5.7755766 -1.5509044 12.290667 -3.4070394 -2.7287314 6.0084023 15.631737 0.9991492 -3.5344346 0.6084877 13.641523 -0.6608683 8.8337145 -2.134878 8.287575 0.9747467 -12.759494 -7.438105 -10.6264925 5.6999335 -1.1802993 -4.906005 11.716849 10.364327 -9.191042 2.5628378 -17.928291 -2.097681 -0.9295919 -4.0560827 -7.893734 2.8367877 10.8767 18.508545 18.243856 1.7572725 7.988631 7.355377 3.9209614 -27.324633 16.960304 17.377142 -1.6026465 16.467592 10.481159 -3.1127324 -16.793758 10.806299 16.609428 -3.0279572 2.8175743 5.438106 31.24161 15.029097 -10.140944 -0.2690479 -3.7304106 12.784105 12.375845 -38.509403 -2.5416882 10.082269 -23.29455 3.8321803 -6.936988 0.9368606 -26.978315 7.9938736 7.588332 -1.704323 11.277821 22.545685 26.709253 -9.984504 -23.269566 8.029578 -7.3680034 -15.224064 5.9640875 -3.9860682 4.1085167 16.190985 -15.487082 4.364929 9.362893 19.42066 -1.1073812 4.508101 -10.76113 -7.2394905 22.12385 15.213392 -4.4497323 -10.441667 -1.0350856 1.9484619 -13.321669 -2.8397863 12.616346 4.3367586 -6.4735 0.7363256 1.4842855 3.499478 1.1970065 24.261808 7.722734 -5.8904495 -0.81652683 2.2570562 13.005519 0.28260404 0.42798042 7.3301053 -6.0534773 -0.64597833 9.98819 11.7317095 0.011108156 -2.122834 4.0886407 -5.2316103 7.4985456 4.4723353 -11.118424 4.700552 -0.32212958 -14.586108 4.8139567 -4.672047 5.36706 -0.72187185 17.34025 -1.8908238 -2.1393833 14.028381 -12.35289 8.1281185 -20.63838 6.9925466 -5.8889956 3.5123901 -1.65616 3.9343898 1.0785096 6.434539 -7.0643034 -10.299088 6.184117 1.2092799 9.198047 -11.509993 -7.2821636 -13.573591 -0.59773153 6.8952007 0.8860695 -8.8947735 0.045519233 6.1615834 -0.34069163 1.0400732 -4.19988 13.412747 5.4051156 -1.5643513 2.3162427 1.5714297 3.257475 -3.7320573 8.072344 -11.931379 -5.2766767 -4.8759356 -1.9502046 -16.496408 -5.9687247 -1.3187602 3.4748917 9.927167 5.3875875 5.3933067 8.132291 -5.5138006 -7.887307 -2.0826058 10.314207 2.8755007 3.659996 13.590516 -0.14458655 -2.7516508 7.365449 1.6811059 -13.828237 12.734721 -14.088079 -4.0767603 11.692915 -4.237736 -1.1240321 -4.890445 16.186178 11.709008 16.0879 6.9768085 8.861566 2.7260978 0.7482919 -9.951185 0.40461743 9.564984 5.7721076 5.681891	All-trans-heptaprenyl diphosphate(3-) is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-heptaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-heptaprenyl diphosphate.
9847290	4.4441166 7.9509983 1.7943052 -6.3788104 5.255585 -7.6566596 -3.7375855 5.7258997 -6.0802827 4.7638044 10.4189625 -9.891701 1.7698611 3.8292737 0.21443073 -5.501848 -2.6969073 4.581518 -16.93945 2.3054748 -6.69882 -7.891245 -2.538367 -10.80168 -7.799164 9.2691965 -0.5439404 11.933732 -6.603469 -8.836364 0.63458014 -5.782844 -2.1656196 6.1158514 11.221824 7.679859 -4.280902 16.07332 -2.9997005 5.795798 -3.6263466 -8.432135 -3.3833451 -3.490424 -12.765593 2.5895207 1.328802 0.70940584 -0.83100367 2.9799404 10.218218 1.5222074 8.017034 2.892691 7.4956 -8.529752 1.3174883 -0.8724363 -2.2223542 -7.6371374 -0.70067185 -12.447954 4.6782093 13.526685 4.5290537 2.1721423 1.7908673 -2.1506786 3.965419 -5.175822 0.5511326 0.956404 -7.1725116 6.0188875 -0.98622394 4.077325 -6.279381 6.7228155 1.9747319 5.081324 -6.8273296 -0.9252353 0.6924229 7.0839205 0.5533748 -1.6593406 6.251782 3.7255034 14.474466 -4.8509464 -0.68152183 4.298936 7.4817033 -3.6049175 -2.7021291 2.6483254 4.504943 0.19342306 5.583176 8.116547 7.9863086 5.7667446 -3.8624601 -1.1495088 -10.339631 3.1707206 1.4548165 -0.82806677 5.793804 11.397557 -8.623662 1.655384 -12.256361 -2.3352625 6.214922 4.266081 -3.7132652 3.878581 7.1223297 9.844581 14.749147 2.3707597 -9.844947 2.2422407 5.0212817 -22.29874 12.582399 15.794992 -0.45090267 9.0576 12.283892 -7.46741 -5.5418563 4.0985327 8.871726 -1.5667204 5.8956385 1.9941543 16.357199 0.51708436 -5.9163513 2.1833572 1.572991 5.5585523 15.173838 -16.366001 -2.6267402 14.67912 -10.573626 0.6526278 5.193866 -0.3602667 -13.010904 2.8432188 -5.8122506 6.133739 4.4773993 13.624027 16.68047 -1.8819641 -8.61999 6.5556107 -7.612611 -8.546909 11.018079 -0.9266555 6.6003785 10.777284 -4.3403654 7.852088 6.5487385 14.418291 0.124351375 0.8801506 -2.9489534 -0.86577296 20.330336 5.3330054 -9.818873 -14.2745695 0.45002097 2.9876888 -7.5505786 -4.8232894 9.097556 4.9868 -4.103335 0.4640511 5.3080587 8.166671 6.4514494 16.301744 -1.9712873 -3.471699 0.11035657 2.229354 1.1250108 6.092686 3.6837387 1.0972993 -7.037616 -1.7441373 3.9411535 2.0353565 6.667036 -3.9490743 -0.046136774 -2.214008 3.8650782 1.4684303 -3.8261852 -1.5442352 2.9343503 -7.650352 -3.0587099 1.3361621 -3.893014 2.2355769 11.871402 -3.8021715 -4.147794 5.3153625 -4.800696 3.1881034 -18.427162 -1.1923528 -8.270285 -1.6662134 -3.8555038 7.573884 2.70073 5.387891 -4.502037 -5.8967733 3.966135 -1.429521 12.106428 -1.7302833 -6.9307036 -1.881934 -1.2535784 -2.0755944 4.9660416 -5.542338 6.427555 4.103973 -0.85898155 -2.0994787 -2.529419 7.9840755 4.4242263 3.2708592 1.9772904 3.4091449 1.8216984 -2.1450777 5.700908 -7.72342 -7.24873 -4.7110667 4.3690495 -5.6350856 -1.5678142 -6.6679926 10.963931 0.44577932 4.090144 -5.915923 8.3144245 -3.9003482 -5.7272325 -2.1746168 2.918262 -0.10462509 5.2469225 13.162808 -1.9486102 -5.65096 7.6527834 -4.660075 -1.9456328 -2.9660962 -5.7441735 0.23013324 10.433154 2.7831783 2.7841933 -1.4707301 6.0532374 4.3386126 9.816678 3.8660614 6.9040256 -4.680704 5.849809 -8.092441 -1.1558726 5.2485085 4.3917847 5.6278443	Sphingosine-1-phosphocholine is a phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group. It is a phosphosphingolipid, a member of phosphocholines and an ammonium betaine. It derives from a sphingosine. It is a conjugate base of a sphingosylphosphocholine acid and a sphingosine-1-phosphocholine(1+).
7009598	-1.6056778 4.712973 0.27880406 -5.719013 -0.033506617 -7.3958387 -2.6865482 2.8122654 -4.154578 1.2273788 4.1050844 -5.1628666 -0.13658074 0.42198974 -0.07708725 -2.5558982 -0.3543449 -0.36911088 -7.417576 4.1553774 -5.637808 -3.0670395 -2.0913005 -5.1051035 -0.86472285 0.5954553 1.2201005 2.3054 -2.2928846 -5.091769 -0.51754063 -2.7971342 1.2829423 2.4775686 1.0154291 3.9507642 0.5834141 3.0105937 0.70563287 4.6756825 -3.041897 0.776298 0.3537893 -1.7626258 -5.9687004 -1.0219016 2.1529734 1.0796342 -2.844592 4.5553365 5.035431 1.9875151 0.3369045 2.5499434 1.3139021 -0.8022494 1.1038202 -0.67338264 -2.3545644 -1.2184553 -1.015216 -2.0396466 4.0823016 3.5106406 -3.7725997 4.1340036 1.7061032 1.0256864 -0.92047215 2.0970755 -0.16034585 4.6619425 -3.8918488 0.38964343 -2.8340511 -0.45073196 -2.5631864 1.8276768 0.7671609 5.340392 -3.4441879 -3.2351232 -0.059196778 2.4393852 1.7326471 -2.2739074 1.8809842 1.783255 4.981718 0.30281582 -0.3214259 -2.9687977 -1.389103 2.6082246 0.05977562 1.2184471 -0.13220426 0.009775259 -5.851047 0.55094576 0.9765857 0.76673526 -3.5332568 -3.8843884 1.1694984 -1.7333641 -0.6610372 -0.36554864 0.43616268 1.6316766 -2.7724187 -4.837189 -4.524717 -0.72519064 2.7919445 -2.7474961 2.893151 3.330249 1.6655184 4.1445837 0.80475724 -0.19829418 -5.5367513 -0.72419536 4.969741 -4.944093 4.9995556 7.2538443 0.13182077 -0.16727847 6.8685646 1.7697778 -5.261052 4.162546 5.7154856 0.57759744 -2.9313047 -3.1099896 6.4858904 0.37327215 -1.5790653 -0.36943412 1.7990372 4.6214514 10.000827 -7.647658 -1.5043856 3.3491511 -5.163479 1.7436053 6.0821624 -3.1327116 -6.9171605 1.948543 -1.2479374 1.1989673 5.09737 2.1252677 3.9169488 -4.385707 -4.6875443 -0.5130244 -2.8308833 -4.2143025 2.8481247 -4.312492 10.82006 2.2094095 -2.5158603 -0.6169094 -1.2557529 1.773536 4.003131 -0.34297562 0.71813405 -3.1017234 9.498856 4.165264 -8.127974 -6.980548 5.949911 -1.8343201 -5.5878167 1.4493546 4.952641 2.7478573 -3.3491797 1.0752378 1.3546088 2.0177186 6.745961 2.3878708 1.4297411 -4.2560487 -3.3781195 0.5784577 2.4433703 2.1079347 0.51558685 -1.8664186 -2.7690427 -5.736259 1.4370164 2.9912462 0.63709587 -1.0436373 2.8944464 0.25098503 4.687526 3.575398 1.008596 3.4258416 0.6959067 0.4894799 2.8011441 2.213848 -5.589704 1.3774408 3.026876 -1.6174021 0.36023518 -1.4408059 -4.1572995 1.650322 -7.7179523 0.7732459 0.4117417 0.81169826 -3.5108159 1.542669 0.884852 5.4407716 -2.5505927 -2.0189548 -0.059184305 0.7890391 0.83812857 0.02986719 -0.77461207 -0.16131045 1.5878724 -1.7633427 -1.1318469 -0.44214565 1.3206785 -3.5071883 -0.31513953 -1.3426055 -4.2032256 2.5647054 4.0003467 4.987593 0.324132 1.0512948 -2.9583776 -0.11927975 5.4352736 -4.298991 1.3996044 -1.8736018 -0.73265344 -4.2179337 -2.1836782 1.0863539 -1.1471409 -0.8909077 1.9485857 2.3325446 3.557008 -0.43249595 -0.6412922 0.07846597 1.7194042 4.9713917 8.1529875 -1.7327006 0.30294916 1.9544057 -1.7779326 -0.8874161 -5.199086 -3.359561 -2.1672778 4.2217417 5.678771 -1.8511289 3.0180573 0.8324417 4.145025 -1.0233349 6.3807096 -1.1234615 5.074021 -3.0769117 -0.1829429 -4.68102 0.763208 0.17441791 2.7670503 3.3041613	Ser-Phe is a dipeptide that is the N-(L-seryl) derivative of L-phenylalanine. It has a role as a metabolite. It derives from a L-serine and a L-phenylalanine.
133766	1.8771088 4.755172 -3.9224305 -2.900752 -4.8438663 -4.272226 -6.7961044 -1.6087861 0.81376195 1.9255024 8.246987 -8.946459 -0.32758605 16.347506 4.307891 1.0710087 8.548404 0.008421436 -10.093957 6.124653 -4.2109284 -6.932441 -5.1314983 -2.825635 -4.897967 -1.2437012 -1.9100001 14.157057 -0.24157009 -2.8227043 3.648626 -1.8781505 1.3405108 6.1135154 7.4938207 3.91156 0.18457788 1.8293009 -2.5174966 -2.0942714 -3.2363307 1.2525907 5.584411 -6.394656 1.8603683 -5.5542545 6.9315023 -5.0148606 0.9296187 5.3215404 6.7970185 -3.4983978 3.4456253 3.4487662 -1.0233835 5.0707493 -1.7426763 0.6372988 -2.1341357 -1.3932962 -0.14457226 -5.542253 -4.4480815 7.577886 -0.81627923 -2.3274944 3.8202803 4.4445677 -0.037858248 1.7546521 -0.7086042 0.7960038 -2.1153631 -2.438319 1.9197427 -4.3081856 -4.4952927 14.128793 8.866254 8.329868 -1.7412771 -2.7134547 -0.30420893 5.3008003 2.6667955 -5.497389 0.48162684 -5.769103 15.732552 -5.5750995 -0.55588126 -4.175669 -2.5987728 -0.6281373 -1.1644236 6.9048333 -0.24640131 3.393671 -3.5929098 -0.49194875 0.76313365 -12.402636 -8.142698 -2.0395157 4.468744 3.2766836 -4.216181 -6.301687 -1.6769379 3.0372143 -5.8378425 -1.2070464 -0.7914604 -0.74761015 7.3621945 -3.9566917 -1.1440796 -1.2485315 4.2786903 7.2993135 2.9269109 1.9069698 -3.6045845 -0.81182414 7.8539085 -9.915651 9.008285 4.644421 -3.9273038 5.2204056 4.2296124 1.2226735 -11.108189 0.121390775 10.432561 4.984134 1.5905341 2.6405628 6.1408677 7.8880363 -6.079182 -0.95598125 -3.4566665 4.247601 1.7443696 -6.2764826 -4.5931673 1.8495157 -4.2884817 -0.6826324 -0.24660653 -3.0810869 -12.6031 4.0984216 0.9796397 -1.86256 5.5006366 1.5697197 0.85975254 -5.6069956 -3.093724 2.053919 -4.043332 -4.970769 -2.201696 -2.780532 7.738159 3.8027105 -1.888724 -3.8336103 -1.3222041 3.4709089 3.250061 -0.6109173 -2.5492969 -3.0749593 -0.48087305 5.1731176 -3.5006855 2.97943 1.4372692 2.1380365 -7.5726776 -2.880513 4.085927 -1.5518335 -4.928547 5.3847694 0.7451173 3.517109 4.4504876 2.9957473 4.0240946 -3.7301958 -1.786121 -1.8180289 5.5403147 -3.6138215 0.6334066 1.1550944 4.096282 -2.757263 4.0605702 5.2207284 1.8902601 4.057274 1.5479245 -2.588069 2.7588212 3.5317397 -0.2583924 2.2163439 -1.9451365 -2.5546868 3.0959334 1.2906886 1.5510358 0.5148576 -1.7522004 2.0968595 5.431494 -8.228439 -4.268855 -0.76847893 -2.9004705 -4.9776397 4.658827 -2.4498959 1.6485859 -1.4407843 2.9060771 4.00912 5.235655 -3.4574742 2.9573522 1.5247943 -0.7822554 1.517713 1.1072414 -5.1227927 -4.468445 -4.912602 -5.517967 1.7743088 -2.025683 -1.3554595 3.0317717 3.8022828 -2.7108657 -2.5127072 2.1196601 4.0086436 3.720134 0.15031013 -3.10179 1.3449268 3.393763 -3.1923077 3.014944 -2.0485716 -4.2392 -1.792666 -4.6982484 3.706419 -7.9427104 -1.4354798 0.37135464 0.14742379 2.9673724 3.24242 2.613033 -4.2789755 -1.9516062 11.553659 9.088749 -4.090979 2.6682036 4.0678725 -1.7827389 -6.0478106 -14.170191 -4.449623 -5.3603983 6.6363196 4.5275435 -6.0726295 -4.8524733 0.1123979 8.059155 1.2807511 2.05779 1.8948046 10.438395 -2.2145052 -1.1364168 -9.470902 0.88912255 -2.9379935 -0.2799944 6.422573	Neotriptophenolide is a tetracyclic diterpenoid with formula C21H26O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum It has a role as a plant metabolite. It is a gamma-lactone, an aromatic ether, a member of phenols, an organic heterotetracyclic compound and a tetracyclic triterpenoid.
5190808	8.889923 27.059875 -27.545803 -2.7455168 12.647004 -11.535321 -42.1647 -0.16168955 -5.5436473 3.268361 14.370083 -20.455734 -12.2958765 53.518696 -3.8785973 -15.650754 32.897568 -5.077253 -41.852592 24.829796 -26.24566 -17.273678 6.840975 -13.326148 -13.189013 -1.2789389 8.725354 12.244724 22.082026 4.004597 -4.1302752 14.644312 16.853886 29.165506 -3.8960752 1.3249426 37.372635 7.794707 -3.80612 -25.3045 -6.180641 1.6568612 1.8721523 -39.78765 -10.390387 -17.838509 11.256007 -27.704792 7.928683 2.838645 16.203087 18.191992 13.955426 18.861614 -15.902545 23.8017 6.6852994 -33.07685 -12.827659 -13.293954 21.413673 1.2476025 -8.465936 -2.530343 2.9533572 -1.632765 11.866839 13.57321 5.133295 19.95392 -1.2068465 6.3209095 -8.741721 -7.0839005 -13.201745 -14.649747 13.717798 28.804482 50.95287 14.580879 23.912695 -17.105112 -9.158621 -6.992542 11.27267 -14.055671 2.928377 3.03988 40.479053 -12.454369 -31.544973 -32.73833 8.9273405 -17.335342 -4.145624 12.302485 16.463171 -6.0969663 -18.443445 21.252134 21.219334 -37.435005 -15.354414 -15.989292 -0.80966544 25.76652 14.8419075 13.314212 -4.0525103 4.8062487 -17.910355 10.87677 -1.4803916 -11.774996 2.6677845 -25.282772 -5.1332874 1.6123949 0.29095685 16.970592 35.71957 -29.873114 -27.330074 -6.2219806 11.881827 -11.841987 33.367764 11.274675 -10.748331 15.602581 30.038893 -12.032257 -40.6695 8.521673 52.071163 25.57369 0.83372784 -11.395146 4.43132 20.883238 -7.583611 6.1151004 -2.857759 20.640911 17.760021 -40.32889 -18.710878 5.217199 -28.548964 10.053034 11.967405 -23.73855 -33.472584 20.707132 -23.726091 -10.72141 38.619453 22.874247 -9.864991 -25.345963 2.4803994 -4.521246 0.32204926 -10.038299 8.171631 -17.474775 32.403744 -9.706181 -1.225979 -4.454922 -9.741348 -10.670202 46.47561 -10.230904 28.048927 -23.623922 20.538864 -17.504805 -1.0393847 22.363003 35.291332 7.9879217 -10.990038 -24.710087 34.909615 -1.9426686 -40.027233 18.682673 21.849487 11.927227 34.78291 4.3360243 -8.614981 -21.597464 -10.285083 -21.405664 11.634656 -14.556363 -7.8543706 15.016888 12.886865 -12.266848 -2.9165242 2.1797771 -13.167748 7.0866375 -19.355633 -11.107852 25.634605 5.7369146 -20.89147 46.855366 20.452015 13.895053 38.330154 5.722668 -11.477998 11.767423 -31.409874 -2.4412 18.769276 -36.750908 -27.507763 -7.182233 -20.203852 -9.694539 24.534534 -19.19051 29.268967 -16.654589 19.538486 47.572697 14.478043 -30.523441 -0.66519105 20.42998 -2.3368459 16.751104 15.104798 -6.977209 6.3934026 -12.193411 -27.077696 29.743214 0.534107 -11.46786 26.822714 18.64651 -16.724865 -9.167584 2.6518366 25.53854 24.620455 -0.8591949 -25.145565 2.751202 25.737291 -21.06905 22.167294 -32.08181 -17.238829 -11.5442505 -7.5397215 24.787582 -26.085619 -5.7026215 3.3156643 -7.328519 -8.310497 1.883806 21.576063 12.796391 22.826405 22.422852 43.187466 -12.545062 7.9824286 14.801311 2.8830569 -5.723958 -31.703602 -2.1523702 -19.647835 23.12675 8.3607435 -2.2453814 -0.62030506 -15.416356 -0.85990584 -9.133165 1.8144519 9.855446 31.647182 -2.7016425 13.600361 -33.583916 21.81797 27.268782 4.9572086 28.314425	Platinum(II) 5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorophenyl)porphyrin is a platinum(II) porphyrin compound having four pentafluorophenyl substituents in the 5-, 10-, 15-, and 20-positions. It has a role as a fluorochrome.
57339220	0.24696735 0.87091964 2.1604624 -3.489357 -1.4534938 -4.259305 -1.0060271 1.2597004 -1.9874684 1.8040224 4.0581346 -4.102042 -0.006309636 -1.1904341 -1.7889588 -2.0455625 -3.8085294 0.21910855 -1.8224802 0.3550699 -5.6939616 -2.777968 -3.6868036 -3.350915 -1.1003602 2.9586508 1.1472293 1.981004 -0.77336365 -1.9162618 -0.1499208 -5.0943418 -1.4716855 2.141653 3.1647885 1.0216649 -1.0640839 1.9763775 0.35962564 3.4214487 -1.4097978 -5.018877 -1.5592197 -0.8728924 -2.541926 0.8152986 0.87185085 1.1740087 -2.0277772 3.418476 4.9212155 -0.31534195 2.1008751 1.9339122 2.089562 -1.2354933 2.37156 -0.27910888 -1.7315241 -0.18579628 -0.020469993 -2.1014638 1.4969673 2.5489433 -0.6929917 1.3418618 1.8006802 -0.008088827 1.2504796 -0.9786999 -0.024884336 2.6293545 -2.5447938 -1.5511385 -2.2971752 0.04261466 -2.4828207 0.43721703 -0.5508169 3.4978874 -2.2653105 -1.6147707 -0.46511528 2.3162403 1.1331497 -2.5916817 2.2283273 2.9664648 1.766101 2.391833 -0.2068374 0.8173452 -0.92524177 -0.38808274 -3.0806227 2.1792672 -0.38339353 1.1990623 -1.5418698 -0.46069372 1.3949614 0.96455014 -1.6956705 -1.9570719 -0.9449447 -1.2489711 -0.14241974 -1.0349957 0.051089805 1.5512552 -1.6738815 -3.184826 -2.6084554 1.577169 3.1422536 -0.30644462 1.106158 -0.014189407 2.89064 1.1724544 3.7430727 -0.086209744 -3.1194062 -0.57622373 0.106607795 -3.5530574 4.0559535 4.523446 0.13083887 -0.7553425 4.037784 -0.2376785 -1.9602662 0.82195735 0.828418 0.19296588 0.8918782 -0.14105076 5.60337 -1.691923 -1.3788097 -0.8463967 1.6269379 3.9666674 3.1205738 -3.0695763 1.5615984 2.2274408 -0.8712073 0.6499996 -0.62388694 1.7558533 -4.7287974 -1.0101926 1.6949717 -0.12766607 3.1814396 1.7601446 2.2136655 0.5362342 -2.9242718 1.6967906 -0.32795328 -3.6846476 1.2452899 -3.3615198 2.0163658 1.3886542 -3.3950105 2.7814856 -0.08111355 3.7887287 -0.63392675 -0.57953286 0.15151682 -2.0949078 3.9227717 2.7742684 -2.2889524 -6.690212 3.3476589 1.1060684 -1.2598732 0.74101794 1.4352963 -0.8076285 -1.8223813 1.4214547 2.7387004 3.9009724 2.9815547 5.795247 -1.2849197 -1.2368946 -3.4066615 0.74056053 -0.14826925 1.8696599 1.6384159 0.20985624 -3.0638268 0.95502883 1.6120511 2.270917 -0.44307002 -1.2378055 1.5241665 0.9091129 1.5150564 1.9960943 -0.578365 -1.1404579 -0.43043476 -0.4688561 -0.21702942 0.42544165 -2.814366 -0.22189204 2.0386314 -0.13103898 0.44828737 1.1388206 -0.98911494 1.0203573 -4.8716216 -0.77021337 -1.1372142 -0.28549996 -3.5564284 3.0847163 -0.5908965 2.5575497 -2.2814803 -1.1541598 3.8400886 -1.2579823 2.9987338 -0.7475226 0.44417003 1.8381424 1.5586194 1.3378595 0.16252269 -1.380702 1.4790338 -1.8948352 -2.6438107 1.2076328 -3.4777682 1.6202312 2.6575854 1.2809143 0.14298077 2.715669 -0.03120181 -0.5398672 1.3954338 -3.9356174 1.8404574 0.6220093 1.6383142 -0.58690614 0.7687682 -0.59948087 1.3159052 1.998505 1.4393908 0.4908047 4.29956 -0.4748847 -1.274302 0.09553163 0.856623 1.249642 4.3405566 -1.1363854 2.2398605 -0.20112263 -2.0258875 -1.6472336 -0.9195298 -0.48887032 -3.3817437 0.04337431 4.678381 0.06955385 -1.3978357 0.81032646 1.9784356 0.15390602 5.0997205 1.1401386 1.9096037 -4.1017365 -1.248542 -4.1654983 -1.7923561 -0.47674853 2.6503553 0.7448536	(3R)-3-methyl-D-ornithine(1+) is an amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of (3R)-3-methyl-D-ornithine; major species at pH 7.3. It is a conjugate acid of a (3R)-3-methyl-D-ornithine.
5361092	7.4710555 6.157307 -1.3064878 -3.209669 -2.7176194 -3.20217 -8.332922 0.80474466 -2.5357494 5.825678 7.4833703 -6.3728366 -0.8630693 9.368686 1.4130421 2.2179017 10.561515 1.639119 -3.8327065 5.3822985 -4.442153 -1.7840202 -8.787782 -3.5117033 -3.5294173 1.5997362 0.48158038 12.79474 -2.9723444 -2.7355027 2.5401824 0.57200557 -0.21717925 4.870957 5.8909354 -1.7765874 1.0945336 3.6883671 -3.3320017 -1.3809116 -6.8465276 1.5189598 11.45533 -1.5537467 1.0140663 -1.5447708 4.595366 -4.223079 -3.6165237 2.3214052 4.818939 -2.9816923 0.30517536 -0.7838792 -2.9985433 6.332862 -2.6232285 4.247263 -2.865928 -0.2708024 4.043703 -5.209533 -4.052746 9.388026 0.24012963 -2.4598615 -1.5779002 1.4055324 0.5790309 -0.20172508 -2.3970673 0.8562255 0.29184794 -1.0170804 3.860989 -3.831377 -0.08454057 12.713503 6.849643 6.520395 -2.2962284 -3.6507907 -0.6243463 7.247474 2.456016 -7.082039 2.7933214 -4.674212 14.781955 -6.547491 3.312663 -3.7511015 -5.3450317 1.8261833 -2.797663 6.9855685 -5.529087 -0.46730357 -6.7340913 1.3261057 -0.15952939 -8.92991 -8.742997 0.4677487 6.3329525 3.9917045 -5.087861 -7.1005545 -4.523691 6.5872107 -3.5112731 0.72728086 4.0123415 -0.038754463 11.184834 -6.325561 0.47789907 -0.8319529 3.9868355 7.5716963 -0.12988795 3.1932287 -5.476236 -0.5197646 8.977958 -8.488271 7.2403536 4.6387153 -0.09660739 5.94289 2.0139961 1.9345915 -12.223622 3.41019 9.89453 3.565758 4.034571 1.6175104 5.003165 5.69543 -3.1938212 -0.70992875 2.687382 4.1090226 0.99298555 -3.919464 -6.9820557 6.6718545 -2.1435363 3.1146448 -0.1031135 -0.57299423 -5.81162 1.2471188 0.23489185 -0.19090587 3.5261524 2.566111 3.4825196 -3.917532 -4.376738 -1.4200836 -8.875102 -4.035612 -5.736681 -4.7563434 11.291669 3.1051068 -2.7132626 -4.142381 -3.6193988 0.42465392 4.1953006 -2.2508287 -1.4312687 -0.093051426 -2.1121647 4.754091 -5.800117 4.3066196 1.0556331 1.740562 -8.092081 0.7490916 6.1961284 -1.4321468 -0.47769332 1.0781106 -2.756627 3.5444582 7.742059 1.9266447 3.8775983 -4.0141835 -3.1677828 2.1175308 5.099057 -2.170973 1.4171494 3.19552 6.7537026 -2.16101 3.510096 4.80746 5.7227163 4.7178593 2.9555902 -0.79882014 1.1097652 6.9434123 1.6016748 -1.0720632 -2.269039 -2.68781 4.8604655 0.49107838 0.78607666 -5.408416 -2.5873675 1.8940461 7.3737926 -7.569228 -4.0666227 -4.860354 -2.434129 -6.3986635 -0.6241435 -2.7431266 -0.45534667 2.3341932 -1.3088291 -0.15820812 5.234382 0.052282155 0.05773133 4.6042566 -0.84222376 3.0061088 -0.9885837 -6.0250397 -3.1269953 -6.837657 -7.766729 1.8539103 -5.8043222 -2.0443454 1.6325312 4.5023823 -4.08023 -1.8062629 4.8581986 4.6943 4.1795964 1.3601141 -2.6056337 3.8456266 3.5622644 -5.8459935 0.42064777 -4.7156487 -5.682813 0.87280864 -5.340644 1.7541139 -8.338127 -4.631079 -0.80944484 -2.8113973 5.33829 3.6589754 0.77056074 -1.8240567 -3.8467424 9.510458 9.600908 -4.9586487 -3.0080218 -0.4418606 -5.9186645 -5.617442 -10.691095 -7.2844386 -6.0713315 2.3195696 1.68046 -7.9322376 -4.900677 -2.3875382 7.7535768 2.761578 1.2077756 -1.2640437 10.702149 0.8596992 -0.9802965 -9.474444 1.9992255 -4.388787 0.84142697 6.8939586	Butorphanol is levorphanol in which a hydrogen at position 14 of the morphinan skeleton is substituted by hydroxy and one of the hydrogens of the N-methyl group is substituted by cyclopropyl. A semi-synthetic opioid agonist-antagonist analgesic, it is used as its (S,S)-tartaric acid salt for relief or moderate to severe pain. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and an antitussive.
132282051	4.7216873 7.785158 -3.0795176 -1.2182815 -4.7293315 -3.771024 -8.326678 -0.32672203 4.0646296 5.748167 5.759962 -3.6022651 -2.2081277 13.135259 -0.0037982613 -0.94828224 11.523984 0.19246955 -8.462566 3.8573937 -1.964712 -9.680703 -12.065617 1.880362 -7.1476884 -1.8672554 -2.4739149 11.019706 0.30277407 -2.7720947 3.0012357 -3.9580889 0.08142492 4.811338 8.755112 -1.5267706 -0.33368668 5.0541787 -4.3770146 -3.1217577 -5.748883 3.2182894 10.617083 -1.7260214 -0.16968575 -7.543535 2.8143945 -4.9533134 -3.048399 -0.20644891 8.648118 -5.5996013 6.0794463 1.6136783 0.66169375 8.079034 -3.6759484 4.7649903 -2.0575595 0.32108694 7.950172 -5.775836 -6.6068215 12.320083 -0.3933391 -0.7594631 5.3528996 4.7842793 1.8588299 -0.1464794 -3.1395736 -1.7725452 -2.2572443 -0.74832845 5.2208776 -2.9119477 -2.5298064 12.355752 6.4496775 6.1454887 -3.3244615 -1.9771461 2.6704628 7.853321 0.39292866 -6.6360626 5.1984076 -4.529785 14.479971 -5.426599 -0.2622116 0.33200088 -4.3365855 0.119040444 -9.60361 3.8334327 2.3148978 1.6701003 -2.6509285 -0.37271893 3.9222708 -9.162956 -10.24476 -0.05157298 5.9339294 6.178856 -2.3133955 -6.8725524 -2.6829863 4.8083096 -5.2036147 4.139429 4.5618677 -0.8645033 9.183929 -3.2338026 -5.15017 -4.605826 8.616054 5.2744484 1.1455501 1.294938 -4.8381224 -1.9783483 8.098512 -11.702364 8.969658 2.3632631 -1.948067 8.304034 -0.46531832 0.9122617 -9.12894 2.8485065 14.174057 4.2962704 6.3785534 3.4344244 6.048371 7.4066014 -0.25526103 -1.6483698 0.73963094 3.5017896 1.0998101 -3.4952176 -4.7332144 6.408712 -6.688108 -4.3923 -1.9109743 -1.2829064 -8.475956 2.8950982 4.3814898 -1.8335465 4.8370934 3.8697639 2.492208 -3.3086972 -5.164539 2.9122586 -5.491423 -3.5555027 -5.2675223 -1.2291961 12.200008 2.7334967 -7.0497704 -5.870018 0.44934678 3.9527555 4.1720448 -1.3371093 -3.9068022 -2.0742874 0.19216475 5.092671 0.71821404 7.257566 -5.023546 5.3632402 -9.088126 -4.1919913 2.7978349 -0.87330765 -6.0609612 3.8927248 3.9768376 1.017023 7.773651 3.6256237 2.3975513 -1.2293111 0.0070337057 -0.5066315 8.412564 -1.7495205 2.418483 5.268135 1.8959603 -3.284594 3.1694775 11.393504 5.014256 2.4619882 4.4487934 -3.3054376 4.4174705 6.15791 2.198346 -1.5217682 -2.9127097 -7.9922967 0.5077668 1.9141034 1.7130666 -3.6359966 -0.9123949 2.3440483 4.7734 -6.9561987 -2.5656607 -0.9558586 -1.9624407 -8.645651 0.3064748 -3.99108 1.771555 1.7527328 1.1769966 -0.15056458 9.242732 -1.9850411 3.122967 3.7012727 0.7585077 1.2119191 -2.6977715 -7.857013 -3.8659062 -6.927808 -10.312401 1.3603983 -2.4009702 -4.32563 3.5411756 4.295729 -4.231001 -7.8461256 4.7430654 4.8159885 -0.46072036 2.3826025 0.36080596 6.0581026 6.285657 -3.9156837 0.07023817 -2.0998983 -6.5724697 -1.2823827 -3.0255888 -0.33292633 -6.2929125 -5.554112 -0.6831199 -0.8388196 3.985644 0.37745354 1.1322383 -2.3324215 -0.55885404 9.338716 6.8338604 -2.8113902 0.04298956 4.8153043 -4.5423203 -3.720402 -15.28542 -3.76502 -5.667268 5.24817 1.4077814 -6.55395 -11.310747 -1.2217742 6.918761 2.4144995 3.6747167 -0.42965078 14.067335 3.1162257 0.8583268 -12.506118 3.3754625 -4.505898 0.24785087 8.5706005	Jacozine N-oxide is a pyrrolizine alkaloid that is jacozine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a spiro-epoxide, a tertiary alcohol and a tertiary amine oxide. It derives from a jacozine.
70698310	-2.3271275 9.6331835 5.842348 -0.01698343 0.9293037 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.154688 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.857161 2.2094169 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.8504305 -6.4560146 11.793383 2.688532 -0.2751307 -14.7793 3.5481262 -2.700586 1.7725741 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.5018768 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306706 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.128675 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.723725 1.2086354 -8.1484165 -18.997438 14.477346 -2.0348852 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.8849634 -6.885982 9.922898 4.7550173 -0.0877838 -4.3583045 11.021787 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041644 3.8765008 2.604258 3.9227138 -8.300025 8.10163 6.9527087 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.7663039 4.587366 -12.976498 18.285799 26.465322 6.0833225 7.574935 -4.065649 17.140242 16.221905 -10.916314 0.7550254 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721073 -15.527658 3.4320884 12.275759 4.8924313 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642932 -0.68687254 7.006269 -2.8649328 35.146343 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892763 -3.8947146 -3.8307428 2.0962121 14.157765 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463151 -12.124666 -0.4190532 1.3232121 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.742531 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733725 2.5199404 -1.0915825 6.8574843 15.635999 7.175483 -1.2477546 -4.081863 0.68873054 -0.17064294 10.499932 2.9981654 -2.3677127 -10.28207 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173733 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.6558533 -16.437561 -7.2368507 -5.533235 -3.2487824 -1.653499 -1.4371341 10.916009 3.7739248 1.3952419 -8.576841 -2.7598069 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.8645935 -7.671033 3.9322748 -0.30997437 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372951 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264683 -0.6336344 12.248741 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.047006 -4.920011 9.9335375 4.5754657	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp is a linear mannotriose in which three alpha-D-mannose residues are linked in sequence (1->2) and (1->3). It has a role as an epitope.
10743861	7.918798 10.792614 -1.1724315 -9.9302635 -4.6424527 -10.271327 -7.896416 3.988742 -7.2116904 7.5976048 16.357983 -8.70982 7.9952173 7.0394664 3.7434766 -7.0294347 10.794145 1.2890174 -19.026676 8.204622 -4.528893 -11.740814 -5.9944587 -8.703887 -7.432558 -0.19234535 8.9381275 16.895628 -6.201194 -9.3368635 -0.77991354 -3.9182682 -1.0751268 9.628295 15.178407 8.431861 2.2463753 5.568557 1.3073947 3.1930413 -1.2303541 -1.6961492 2.9996884 -5.016458 -3.2756667 0.18636274 1.6102972 -4.179716 -4.3050213 3.9226007 10.75179 2.7987604 2.816025 5.766706 -0.33004174 2.0942 -5.699 3.0607314 0.07809806 -4.2327585 1.591497 -3.3894634 -2.9978914 9.276134 -0.69002956 3.9573507 6.3352404 5.329274 3.8117976 -5.9714117 7.245522 1.5918329 -9.678343 0.20176473 -2.33322 -1.7988774 -10.751056 12.276833 7.91409 12.658104 -7.583127 -2.7599041 -1.2622849 13.285669 3.0288012 -5.4249215 -6.1868906 -5.0677176 15.956029 -7.409101 2.601448 1.3424823 0.97205365 3.0282552 -3.798711 3.7431178 0.1398862 -0.6127408 -6.0569644 3.0852187 6.321728 -6.7741714 -11.200603 -2.3825858 2.5485928 5.593349 -3.5066433 -5.0342984 -0.47137523 6.0877833 -7.9813538 -1.3762366 -8.593747 -6.0126157 5.0733843 -3.0352907 -5.563373 6.0346317 5.21188 13.46131 8.879852 -2.9278038 1.9493229 -1.1288185 10.799931 -17.301771 13.7990465 9.33707 -5.291969 8.472317 8.458303 -3.6124828 -12.725415 7.01344 12.890299 -1.6062988 2.2314343 -0.70800626 13.625178 11.220563 -0.5877693 -1.6792201 1.0923619 6.811114 7.4757943 -15.427295 -9.686004 8.383359 -7.016406 -5.1587496 -1.413473 -2.572704 -11.980348 5.4595323 2.022734 -5.9724164 1.5021021 6.07042 7.510058 -5.965986 -10.018225 7.410774 -3.1602824 -5.900137 6.9880657 -3.005317 11.060107 11.612089 -7.321999 -4.3898387 -4.1168976 12.389712 1.4530759 1.0074521 -4.44463 0.095906764 9.121023 4.634172 -6.4677944 -0.8502861 4.095015 -0.39901984 -12.804486 -0.3079751 4.06785 1.0793957 -9.793945 1.9623575 -2.6371055 3.6378093 6.58441 8.427097 4.546587 -4.0061617 2.7602432 4.388248 13.282296 -1.8694481 5.7620177 2.5202265 3.2463846 -4.2083387 2.7398767 5.4451733 0.9569099 -2.0939822 3.8715806 -5.8248377 7.0101304 0.22151558 -1.2438476 4.9393897 5.43198 -6.8643546 7.1437144 -1.5993931 -0.4336437 -4.880888 1.6048698 1.4006013 1.6651549 3.932165 -7.726374 3.4180505 -9.832804 3.0138583 -0.8848564 -2.1069329 -0.9278922 3.1419768 2.647599 4.858282 3.8677812 -5.2023616 0.06443202 -2.3714435 0.40500894 -5.3955784 -5.809101 -11.725449 -5.014605 -4.20879 -3.9260728 -3.9329333 -0.35832217 3.703287 -1.3399303 0.3315271 -5.0202847 3.3372092 6.4320817 6.134567 1.7321589 2.6956286 -2.6936293 -3.5166202 9.868692 -2.0446346 -1.7824899 -4.636485 -0.38096958 -7.6901484 -6.0491285 -1.7029052 -5.220373 2.8902426 9.4543915 2.8005419 6.660506 -1.0157914 0.26317233 -6.1858172 0.2060871 9.981291 2.116245 3.1421843 2.1489549 10.121512 4.2635155 -3.0788078 -18.066963 2.938793 -5.72855 7.052707 6.9798045 0.078200564 -2.861821 -0.13607812 10.912032 7.2891917 4.758689 1.0112826 8.206269 -0.17132513 -1.0124242 -8.479351 3.612623 1.1514447 2.9315116 6.6583815	EI-1625-2 is an epoxide isolated from Streptomyces sp. E-1625. An inhibitor of interleukin-1beta converting enzyme (ICE), it acts as an anti-inflammatory agent and antibiotic. It has a role as an anti-inflammatory agent, an antimicrobial agent, an EC 3.4.22.36 (caspase-1) inhibitor and a bacterial metabolite. It is a cyclic ketone, an enol, an epoxide, a tertiary alcohol and a monocarboxylic acid amide.
71581116	4.4782104 8.379402 4.361881 -15.315645 3.6671588 -9.558741 -5.8319564 10.57733 -11.914975 6.300197 11.658623 -15.324054 1.942542 -6.361534 -2.9796934 -7.4366045 -3.1040413 10.481693 -18.127922 -1.1586417 -10.920406 -7.4970946 0.20477045 -24.753351 -4.6642866 15.395278 2.3599539 14.852248 -10.918452 -9.897262 3.430035 -10.225484 -2.0237484 10.945523 13.403518 11.700756 -10.048075 25.845356 -4.926186 13.823589 -3.9317896 -18.733889 -1.1074151 -3.2627988 -18.377161 -0.44994706 -5.5279427 7.099605 -1.9377397 13.365563 13.104344 8.011767 11.495061 10.176518 8.914031 -13.85084 3.7146819 -0.8847634 1.6749964 -6.865609 -3.491305 -20.680494 3.5373287 23.330898 11.829332 1.0262709 -0.92526233 -2.5312853 5.064154 -4.837005 -0.8685237 -3.8979979 -8.294906 10.714568 -4.56955 1.4604647 -2.0194442 10.63283 2.1335797 2.5648348 -14.080168 -3.2522755 1.635104 14.31769 4.50892 -1.1755553 6.291019 5.3262424 23.342434 -10.858106 5.605836 11.968132 10.161058 -2.6929626 2.2634435 -1.1959106 1.6385019 0.87310714 8.980858 15.126477 10.587135 9.190601 -9.539095 -1.4710264 -15.177422 9.552864 2.2823343 5.376807 7.29504 16.731209 -10.098075 10.248107 -15.220672 -4.101699 3.0675757 -2.8783143 -4.9170904 8.700625 11.651264 18.912611 22.208122 8.033467 -12.954201 -0.26695704 8.599016 -27.628735 13.39251 20.88206 1.7416053 11.5710125 21.639683 -12.583121 -7.140601 8.178522 13.027744 -6.4148498 8.4681425 4.4664187 25.495144 -1.9943367 -12.562534 2.564656 2.9563239 10.180505 21.093468 -28.75154 -10.128814 20.766325 -16.137295 2.1106117 6.066177 -0.93205094 -12.610515 6.5028276 -10.72599 6.2934413 10.271502 19.719927 27.78179 -1.5843104 -18.28247 4.50942 -10.72169 -14.451645 15.267891 3.4099774 11.252177 16.911373 -8.224843 14.030042 6.6714864 17.820156 -3.1823368 0.87065154 -5.675148 -1.1454436 26.71903 10.991131 -24.641338 -26.053335 1.7541995 3.0267627 -9.724774 3.6834567 14.25231 9.228326 -3.5006492 0.15899625 10.84363 17.862871 5.094588 23.804897 -6.291806 -1.8812462 -0.5463524 3.4182527 1.8606173 13.120003 10.876238 2.7090154 -11.054753 -1.9932643 6.5684624 6.2531486 3.9562428 -15.28123 1.0246474 -0.03895369 0.78719866 0.3528554 -7.3755746 -1.5183659 10.730116 -17.548735 0.26945633 -0.9480025 -13.344994 -3.723544 15.814577 -7.647571 -6.4351563 11.83713 -8.994019 9.119698 -33.72356 4.661141 -10.393283 0.43830705 -13.048116 15.673216 -0.62426656 2.8359005 -10.72344 -8.293212 2.0381508 -0.35363647 20.101297 1.3532676 -9.350093 1.7518008 -1.9707586 -7.261274 7.162491 -5.5334888 7.826732 8.180765 3.8270285 -5.9705114 -8.331437 15.825129 11.802331 -1.3585023 -1.8801506 5.1437187 3.4208813 -7.864008 12.270748 -13.245925 -13.766792 -8.291014 3.5082786 -11.090424 -1.7924284 -8.206889 10.706966 -0.24273656 2.9122803 -11.852847 15.624884 -6.6556053 -10.027548 -7.933984 1.0620233 4.196898 1.493306 21.862392 -7.9972863 -6.9448967 14.395957 -8.048055 -10.347253 -0.6468253 -5.220595 -3.0616393 17.904015 8.450771 2.1727462 -0.5976006 13.215259 11.667339 15.91615 4.530758 11.835317 -1.140414 6.3665767 -13.745662 9.998372 -0.45383602 8.384756 9.002468	N-tetracosanoyl-C17-sphingosine is a ceramide that is the N-tetracosanoyl derivative of C17-sphingosine. It is a N-acylheptadecasphingosine, a Cer(d41:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a C17 sphingosine(1+) and a tetracosanoic acid.
5287444	-0.5692743 2.2903023 -0.34247366 -3.7955759 -1.3845892 -5.3386164 -0.92021453 2.134467 -2.4706557 1.6987168 2.655739 -3.2823067 0.9121032 -4.7313447 -1.8356597 -4.1757913 -0.93265593 -1.4834561 -4.55922 1.8970984 -3.400197 -3.0136828 -1.6513472 -3.341024 -0.7652622 0.89277864 2.3982909 1.1745765 -1.5457937 -4.5896783 -0.94545376 -3.2223186 0.7769944 4.1042686 1.7297536 1.001581 -1.9044336 1.807977 2.417726 5.304229 -2.883609 0.36525282 -1.1776958 -0.41808245 -4.425847 -0.12662184 -0.7570977 1.0680786 -3.1176312 2.5041268 3.5002933 0.9894124 0.8058103 2.6344686 2.7722926 0.6374918 1.9320315 -0.4681993 -1.8236691 -1.6171283 1.5010015 0.15963838 2.3379807 -0.4622801 -3.8464198 3.7223701 3.555035 2.3282135 -0.31652415 0.6837895 1.9690225 3.8267212 -5.8177047 -1.619602 -3.6511228 -1.0052103 -2.7626634 -1.7817616 0.14413461 4.875321 -4.224322 -4.3868117 -3.9102874 3.3603785 3.0749152 -2.3060858 -1.7720162 2.8119543 0.5561927 1.70977 -1.7762711 0.9979865 -2.3876657 3.6457005 -2.0141373 0.0038609654 1.2705472 -2.0512674 -2.7403882 -0.08265232 3.2005928 -0.055253085 -2.589081 -2.0460076 0.48968935 -3.205449 -0.012297712 -1.4352165 -0.71064305 2.5791183 -1.8566228 -1.8464158 -2.8144045 1.5741147 2.9106052 -0.86651695 2.842956 1.2291367 1.075145 2.4538739 0.9200908 -2.2410843 -2.2553055 -0.78412646 0.47931418 -2.9271245 5.6678944 4.9523325 0.6881052 0.9285849 5.02004 -0.12726407 -3.446843 4.5705757 2.4741771 -1.0486423 -1.1205084 -0.7773807 6.151028 0.54287654 1.0401142 -2.5143573 1.0135735 3.0540135 4.8487716 -3.5003607 -1.340342 3.8569348 -2.364898 -0.41573718 1.0411574 0.5118804 -1.3743626 -0.4007685 0.26798403 -0.30781966 4.371371 0.13960518 2.3280933 -2.002356 -5.2776103 -0.8683158 -0.7908834 -2.86101 1.5439075 -5.2135124 6.227904 2.5288937 -3.6397014 -0.49484855 -2.2990422 1.8518398 2.0774202 0.4936755 1.6513989 -2.272602 3.8364046 4.359787 -2.334809 -5.988293 3.0211337 -1.1105237 -2.4372857 1.7290063 1.127644 0.4853449 -2.7868464 0.18505377 2.5094674 2.3901026 5.723643 3.5489807 1.617066 -1.1905717 -3.6508427 1.4128225 3.2845662 1.7041469 1.7020739 -1.3397168 -4.1025877 -2.7747943 0.7614667 3.6239953 -1.5236219 -1.4893384 3.0408504 2.7854154 1.9966567 2.9633174 0.20246449 0.67346483 0.106955126 -0.8571945 3.6530128 1.938698 -3.8095129 -0.6186767 1.7065407 2.1985798 1.4211855 -0.06203921 -3.1014657 1.7785901 -4.4666452 0.7009723 -0.9377195 -1.2769401 -4.3058934 2.5075243 -1.2274243 1.70188 -4.853887 -0.31119385 1.3675414 2.3989487 3.1142838 -1.2846217 0.2558756 0.3345424 3.6610749 1.2553319 -1.5018641 -0.5036177 0.0034463108 -3.408036 0.7960741 0.72266763 -1.4678068 1.1202853 4.725949 0.8091659 -0.6849322 3.6616511 -1.245445 2.4721189 3.3614812 -2.6778383 1.9947152 -1.8577187 1.2822897 -3.2103708 -0.3135319 -0.17641267 0.76203996 0.558002 0.7864244 3.927828 3.7404263 -1.8366857 -2.6625285 1.1596315 3.5111346 2.8319442 2.093615 -1.7870258 1.059772 0.528069 -1.7298226 -0.13923165 -1.6319027 -1.438392 0.007329762 -0.5915472 3.0518508 -1.0955977 0.55571777 0.57849056 0.48053372 -2.5064309 6.5642347 -2.047227 1.3970944 -2.0919447 -0.13182479 -2.9246962 0.88805187 0.63542724 2.8894944 1.8683721	Allantoate is a monocarboxylic acid anion that is the conjugate base of allantoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a member of ureas and a monocarboxylic acid anion. It is a conjugate base of an allantoic acid.
9543138	-1.0691453 2.728561 -1.9217207 -0.7991971 0.8747434 -5.7676144 -3.6116307 2.9368339 -2.7233958 2.7396843 5.956937 -4.4163556 0.38309014 4.204192 2.9176826 -3.2098927 0.32853246 0.6101018 -6.0226836 2.3202415 -4.579165 -1.3539433 -0.038591743 -3.185277 -0.18751693 -1.5752233 0.4784073 4.1653333 -3.5820045 -1.922547 -1.9416041 -1.4834298 0.72399306 2.770593 0.62528425 3.9465113 1.2562469 1.6686615 -0.3963954 -0.056595758 -0.78454137 -0.18263179 2.0059865 -0.48148543 -2.3524733 0.06775646 6.057677 -2.9292161 -2.6746671 1.9084871 3.8270216 1.4445798 2.9238856 2.4523282 -1.8163198 1.1726415 -4.1370034 -1.9148126 -2.6978211 -0.5364172 0.90820885 1.0008166 -0.8687064 -0.6698928 -2.8817527 2.3336296 0.8029635 1.2767646 0.8231655 -0.44584617 1.8417186 -0.5825953 0.020892367 0.3400452 -1.9536494 -1.9100665 -3.9957643 4.3322663 5.497063 5.4415994 2.054831 -3.2364216 -0.02035302 0.051397353 -1.3806794 -0.9731902 -2.1964533 0.3121062 3.24887 -0.72572994 -0.4349116 -2.780387 -1.6525494 0.9118191 -0.6091594 0.707996 3.8108766 -1.9003642 -3.9600348 1.2854916 -3.0737712 -1.0182205 -3.8753307 -0.020568192 1.1052678 0.21214181 -0.9933767 -3.5497966 2.6932507 0.30357313 -5.8362494 -1.1969808 -1.333463 -3.0331516 2.7806988 0.15335546 2.6646078 1.2970743 -0.7159144 5.312585 2.5403862 -0.9251741 -2.9480748 -3.5728927 4.185581 -2.6985295 3.421139 1.22257 0.72239894 0.92595816 2.2891574 -0.59874636 -2.480926 0.6971921 1.2558172 1.1701634 1.5918324 -4.6002617 0.79702306 2.9567611 -1.303401 0.058521263 0.16478671 1.08069 6.0806117 -1.5177087 -2.0439777 2.6075735 -1.857671 -0.9838509 5.4243126 -4.19058 -3.5703354 -1.4599998 -0.4603655 -0.03845235 1.255897 -1.2867554 0.4760761 -1.8372091 -0.10590832 0.7436981 -2.4755712 0.5357023 3.7540581 -1.5114636 3.6323287 1.4839052 -2.9078562 -2.5036263 1.9099458 1.0465747 3.5698228 -0.9285685 0.8374132 -0.5246234 3.8617866 0.7567817 -1.9258541 -0.24458086 3.1490014 2.059002 -3.3266594 -1.1943984 0.9531642 0.8595728 -3.0512252 1.2712138 -0.023387387 -0.77898365 4.763271 1.127169 1.7887783 0.6278713 -2.8600235 -1.9287564 3.2263095 -0.042328 -0.9228063 -0.65496755 -1.1540381 -7.252832 2.6594346 3.1764922 1.7815875 2.500935 0.3659369 -0.5127362 5.0960865 3.4035714 -2.519344 3.6388803 0.9066539 0.88018817 2.411603 -0.6334239 0.4902246 -0.43455124 -1.5427886 -2.2723975 -0.4671554 -3.5197568 -5.3246465 -0.5053266 -1.6342167 -0.9564267 3.545473 -0.18673733 1.7245393 -1.0561379 1.0554422 6.476747 0.9054717 -0.026191449 -0.89740896 -0.51564085 -0.80724233 -0.5702379 -0.83363724 -0.8957407 0.10252644 -2.9772668 -1.2565753 0.024683863 -1.1093836 -0.024599835 2.9412746 -0.1182161 -2.6935244 1.471935 0.1295763 3.83452 2.9129596 -0.42440942 -3.824557 -1.1421918 1.9277649 -1.8511473 0.70270395 -3.1321566 0.49786538 -2.9996467 -1.1100813 1.5691018 -3.565958 -1.1697137 -0.21856382 1.9784408 0.48325032 3.7326512 1.3069091 -1.576938 0.7922553 5.803089 5.439276 -1.9145613 2.9868717 2.7478192 2.0804412 -0.93231833 -5.685609 -3.514437 -3.5049686 5.1213837 4.4130783 -3.2840142 3.9856248 -0.99762774 4.0084715 0.9919361 3.1342154 -0.33002186 4.139132 -0.8395339 0.49444258 -1.3575736 -0.21713679 1.0590291 2.5840037 2.0826514	4-formylbenzenesulfonate is an arenesulfonate that is the conjugate base of 4-formylbenzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is a conjugate base of a 4-formylbenzenesulfonic acid.
4157220	-0.089851946 4.333752 -0.65795827 -4.947091 1.3906108 -4.501857 -3.5404932 4.614772 -3.853793 1.5804911 3.3825312 -4.677538 1.3769519 -0.74125797 0.82131463 -3.3452713 1.4388975 1.560234 -6.5896406 2.6567664 -4.2410274 -4.148681 0.294089 -8.123348 0.5872924 1.2992209 1.0366523 4.263216 -3.499206 -6.0358915 -0.7413384 -3.3838794 1.1838704 4.5116963 1.7330725 5.465135 0.28898728 6.6583514 -0.110760845 4.819752 -3.3768303 -0.8129923 1.4952164 -2.7095306 -5.3957663 -0.36375606 1.8729093 0.1572375 -1.8612976 4.31311 6.2406626 1.826347 3.151398 4.199575 0.65323967 -3.0540013 0.30574882 -2.5552852 -1.6172354 -1.3628695 0.102834165 -3.5540814 1.1710253 4.9209757 0.10357879 3.0496147 0.057231255 0.0746011 0.34567416 1.0015966 0.6981605 1.1728199 -4.402953 1.7446346 -2.5871139 -0.53204006 -2.6912344 3.098669 2.8174272 4.1914053 -2.1937435 -3.255241 0.038186528 3.955947 0.46139893 -1.6109253 -0.064333364 0.18082792 6.409728 -2.2155879 0.18346712 0.25491792 1.1803694 2.6933727 1.0032465 0.40362722 1.6718785 -1.1811717 -2.3392127 1.9993058 0.34723884 0.3400522 -4.2171116 -1.4622701 -1.5324271 1.5897195 -0.16948867 -2.492204 0.86523175 4.1886773 -3.148216 -0.5020644 -5.061118 -1.355281 1.8738023 -1.9062903 1.9176029 3.6616888 1.9078186 6.062091 4.2744956 -0.36254716 -3.8515897 -1.522192 5.1503267 -6.549016 5.776983 5.9159646 0.61291456 2.564181 7.1110363 -1.2694569 -5.6636825 4.324837 4.8278356 0.6170568 -0.8123782 -2.2130497 6.879877 3.2879593 -2.151403 -0.3295882 -1.0333701 3.2524526 8.383134 -9.232232 -3.0649161 4.5440307 -5.25178 1.8852977 4.7885065 -2.9241896 -6.9671326 2.213068 -1.7004485 0.01871711 4.6539035 2.750702 6.1211333 -4.377223 -5.905101 -0.47293147 -4.6857705 -3.187163 4.932486 -2.573701 7.27672 5.1902637 -5.130281 0.14635216 1.2174177 2.3533669 3.0289292 0.46042913 0.9399804 -1.6634902 7.3700023 3.2638311 -7.239878 -5.2336874 5.24255 -0.59832454 -4.357352 1.9324841 4.5022783 2.458577 -4.676643 1.6235274 -0.029952269 3.2989361 4.3513227 3.16963 -0.6370255 -1.3922696 -3.2623188 -1.3500103 2.4889123 2.986571 1.46115 -0.6459308 -3.465808 -4.633556 1.5401618 4.004985 -1.1066126 -1.9489741 2.2473483 -0.49033925 3.171289 3.090127 -2.1425486 3.3153272 2.6132574 -2.1569614 4.336834 0.01346162 -5.9319496 -1.0528167 3.1084495 -2.4384627 -0.2590265 1.1956782 -6.6507673 1.2352502 -9.690735 2.096321 1.022769 0.48837414 -2.3093066 0.5361652 0.20525904 5.1105804 -2.7316918 -3.6864033 -0.58447355 1.21169 2.772468 -0.13624202 -1.4871697 0.017740332 0.13662456 -2.184121 -0.5710102 -0.17090973 0.6443696 -1.9231014 3.3224297 -0.8230292 -4.3084626 3.51844 4.4652834 2.4722233 1.1866971 -0.6207079 -2.297423 -1.2304124 5.606717 -3.8581705 -0.97493887 -5.1322536 -0.10652198 -4.164144 -3.2559805 -0.42818752 -0.7966529 -0.8152078 0.21073717 -0.8795349 3.9600077 -0.17143011 -0.070515946 -1.5735209 3.091917 5.974038 4.3698826 0.26304787 -0.717249 1.2564001 2.015463 -1.1868095 -5.851938 -2.3974535 -1.4994731 2.0451174 4.9519215 0.15322699 3.1201053 -0.9834018 3.971769 0.5675266 6.255464 -0.014279015 5.1096473 -1.4910427 1.5390522 -5.7833967 3.245486 0.2956145 2.3433588 4.5796113	N-octanoylanthranilic acid is an amidobenzoic acid resulting from the formal condensation of the carboxy group of octanoic acid with the amino group of anthranilic acid. It derives from an anthranilic acid and an octanoic acid. It is a conjugate acid of a N-octanoylanthranilate.
11966311	-0.2426054 11.625665 3.1446133 0.0021628179 0.042568915 -28.45813 -0.72345996 -1.1159353 19.017616 6.423404 -1.3050245 -6.5094786 -15.117212 14.47757 7.2446017 -2.8388066 9.439211 -10.80411 -36.205303 16.721146 -8.040737 -20.82412 -19.498865 -5.8260007 -17.063843 3.7585866 0.49234775 10.28906 3.776061 -6.4932036 6.705107 -2.8365948 6.540206 13.645521 28.36286 -3.8237977 -6.621222 14.377285 0.20679644 -2.9754977 -19.308542 5.9137363 -1.6994929 3.233001 -3.4967494 -2.8342123 0.8971457 7.3511524 -3.5076175 30.580711 10.951306 -7.2929106 14.226221 1.1489086 21.506556 1.7783315 -6.272149 14.203182 -6.576736 -1.2227068 7.365749 -13.178859 -2.1788385 12.069813 -7.610541 -2.8893764 6.5489664 8.3191395 -0.20836207 -13.672632 -0.6205026 6.0563326 -10.208864 7.5373244 3.8801003 -8.957474 -23.646261 17.740492 -0.9669855 2.983591 -14.241144 -9.715478 -5.25738 3.5277908 4.956606 -3.561458 13.160172 1.786667 11.463323 -6.5014544 -1.016341 -1.6563826 -2.157925 2.3625097 -5.8838634 -8.480256 10.445896 1.9490013 0.4796909 -7.090805 13.904905 -2.5913522 -20.380125 -1.3396876 17.477713 8.428052 -0.06917761 0.9598868 1.2014759 4.8066654 -8.0338545 9.981023 8.918489 -2.6324239 24.672064 -14.659513 -8.738279 6.3802657 19.01563 10.440927 13.59844 5.88869 -17.593145 -7.3671064 10.980815 -31.14041 23.324076 11.416329 -20.047197 10.323597 -3.1081228 5.3743653 -17.038443 21.770332 32.364624 7.2731466 10.074462 -4.257852 17.901382 19.832726 -9.186866 -0.16410442 6.843818 5.8595004 27.558619 -7.0561175 -11.058964 22.957762 -19.025745 2.5959873 13.089157 5.637512 -11.16769 4.1060414 -0.1155558 9.097948 26.98971 14.163346 25.38225 -6.4809747 -27.0993 0.6081232 -11.590159 -0.8328 6.4973283 -3.5608346 41.64347 11.327196 -15.118639 -3.0999465 10.66242 14.883643 11.632575 -4.5143237 -5.964639 2.2118456 15.430162 15.979955 -4.029452 0.8619059 -18.583626 4.42361 -16.61904 -0.7715999 1.9660434 -4.931578 8.767772 -14.476638 5.8445854 -3.1205719 9.069652 6.3129363 2.3360853 11.155758 0.6699906 11.510881 2.4549751 0.76881355 4.3423004 2.8135927 2.54279 -0.60388863 7.871007 21.18438 11.023475 -1.8966495 -3.4651704 -0.65699434 -0.8935952 11.55496 3.2142503 -6.740831 -13.295984 -7.99199 -9.784105 13.138249 1.3834821 -0.6842071 6.098075 -11.217128 -2.6247396 -6.5188375 -0.6293995 13.586816 -5.5447745 -15.104833 -14.80016 1.8539574 7.1135335 4.8939595 1.6669444 2.162289 7.1100135 6.173774 -3.0529683 2.453624 16.191391 0.5365311 -19.873386 -8.8654995 -5.957042 -6.863931 -4.2658463 -1.2195337 14.123258 3.654807 4.0102296 -10.011672 -4.512599 -6.0906277 6.4831195 5.2522025 -9.970697 8.584991 10.443423 14.098791 1.5990494 -23.23007 -11.159291 6.2298036 -13.515374 -7.2039523 4.4847903 -0.9439316 1.0573442 -8.607315 8.831964 5.188441 14.374847 0.3773369 1.325205 0.2686776 1.3316765 0.8916399 25.71011 20.634554 1.5080733 -9.718769 6.6611385 9.892046 0.7385489 -6.7958755 1.8934878 2.7900224 12.887609 -14.309392 -13.694706 -9.1823015 17.291292 4.591394 4.496711 -7.60702 26.944242 -1.9464991 7.036053 -21.96275 -1.7677897 -8.511002 9.411129 5.3569145	Agarose is a linear polysaccharide made up from alternating D-galactose and 3,6-anhydro-alpha-L-galactopyranose residues joined by alpha-(1->3)- and beta-(1->4)-linkages. It has a role as a marine metabolite. It derives from a galactan.
3339522	2.8444853 2.4252155 1.7506313 -6.511751 1.539755 -3.8154318 -2.0666058 5.636097 -5.1922336 3.0238593 4.570379 -7.414354 0.94170326 -3.7827568 -2.6166553 -4.6528172 -2.1523077 4.6596017 -6.7274075 -1.3288615 -5.531114 -3.4614327 -0.11418773 -12.084788 -1.4230089 7.6307344 0.7259852 6.8067536 -4.99741 -4.9371147 -0.025934756 -5.4376063 -0.17167 5.3696856 5.1225305 4.7368774 -4.7515965 13.043375 -1.9841199 8.072195 -2.7725356 -8.728989 0.23917723 -1.414616 -8.753284 0.10207084 -2.6660645 2.4264295 -0.7541217 5.1141543 6.507907 3.2004938 5.410662 5.9564915 4.108274 -6.324071 2.2288737 -2.4422715 0.6041635 -2.1450906 -1.508225 -9.411517 0.3283776 10.514506 6.0884204 0.32367876 -1.0735168 -1.5416054 3.0590613 -2.2973647 -0.054231048 -2.0863905 -4.024868 4.5812106 -2.5241332 -0.15611586 -0.08165175 4.0820847 0.45940396 0.62381625 -5.770061 -2.8537035 0.1124847 5.7585425 1.9262748 -0.10611578 2.4249446 3.4137764 8.966294 -4.677599 2.1014202 7.2458906 4.4665604 -1.0589342 0.33913884 -0.91341 1.431525 -0.33194914 4.7809677 6.8464923 4.829853 3.9091837 -4.2878895 -0.5784732 -8.822211 5.1972594 2.062157 0.90548503 3.5354812 7.9466057 -3.9509735 5.991238 -6.996154 -1.2684555 1.3369354 -0.86018157 0.18698782 2.5913346 5.388393 8.230366 10.819432 2.9270194 -6.587411 -1.0555657 2.5012503 -12.062422 5.3337326 8.667696 2.1546187 4.680897 10.30934 -7.129637 -3.331153 3.233768 5.2789865 -1.7489942 5.061167 2.4091787 12.098699 -1.2183459 -6.045739 1.4260746 0.22249618 4.899419 9.617452 -12.890387 -4.5732036 9.493338 -6.245786 1.6706783 2.7402945 0.035702135 -5.9257207 1.8905671 -5.0848455 3.1702704 5.6301117 8.798456 12.310028 0.106817506 -9.159001 2.314814 -5.1234426 -6.9951487 6.8019514 0.17446417 4.3940463 8.568922 -4.205081 6.881245 3.5290577 7.343125 -1.446623 1.1364938 -1.9221194 -0.8863143 11.368034 4.301755 -10.394625 -12.119027 2.1889603 1.458898 -3.9361167 1.5731466 6.4410887 3.678065 -2.5237637 1.0781976 4.5858207 8.808994 2.677827 11.526656 -3.3353188 -0.07690555 -2.1806417 1.3519284 0.5337848 6.6983914 4.7539134 0.843142 -7.2621694 -1.1176633 3.1711452 3.9936721 0.8152365 -7.6296296 1.2155584 0.8377814 0.071553595 0.98067296 -4.484591 -1.0497136 4.876989 -8.457111 1.3008965 -1.983287 -7.5634294 -2.4484305 7.1750274 -2.82839 -2.961694 4.899958 -5.127243 4.381805 -16.328794 1.6531281 -3.4506485 -0.08548424 -6.6913176 6.290266 -0.81343704 1.526587 -5.7214823 -4.02696 0.84925836 0.78131765 10.410862 0.11648978 -2.9061184 2.07723 -0.18905872 -3.1495433 2.652111 -2.1727548 3.1056862 2.5971184 3.1675706 -1.5097528 -3.828237 6.078339 5.754645 -1.1985266 -1.8046277 2.081864 0.9569174 -2.3218858 5.5374155 -6.6785383 -6.2777324 -4.939453 1.8472104 -5.30689 -0.16597971 -4.003976 4.58871 0.29488784 -0.05674255 -6.90908 7.097202 -2.684117 -5.402779 -3.295257 3.0933788 3.5064442 -0.17960525 8.918857 -2.9725604 -3.7433028 5.432824 -4.3655734 -5.1842833 -1.4923166 -3.0391421 -3.4671278 7.6584024 3.49597 1.9751734 -0.6255973 5.375244 4.7155547 8.972654 2.9154348 4.983288 0.15352601 2.804252 -6.8271074 5.203246 -0.4818977 4.7903614 4.981402	Nonadecanoate is a nineteen carbon straight-chain fatty acid anion. Major species at pH 7.3. It has a role as a fungal metabolite. It is a straight-chain saturated fatty acid anion and a fatty acid anion 19:0. It is a conjugate base of a nonadecanoic acid.
4220380	1.001388 1.0431052 0.4774889 -1.1273748 -2.5204167 -2.2426543 -1.8102739 0.61557984 -0.5312042 1.8134159 1.3357265 -0.33142772 1.1775851 -1.7884481 -1.7231948 -2.9408526 0.5361226 0.5648377 -3.1210375 1.4354136 -0.4409293 -1.3282938 -1.9462805 -2.5794206 -1.1950037 0.38319287 0.77546144 1.6870595 -1.6888913 -3.6407456 -1.4578426 -2.435655 0.19409192 2.4972556 1.8502907 0.22514956 -0.4384073 2.4063575 0.98902637 2.486823 -1.5484535 -0.12917683 0.74574363 -0.13315086 -1.8180678 0.39055672 0.47054505 -0.26294166 -2.4623332 -0.7118869 3.9006555 0.027248176 1.7338164 3.0986154 0.74675477 0.18883535 1.4870462 -1.088517 -0.6029576 -0.3672841 -0.1055057 -0.9581347 -0.7874304 1.4226124 -0.93744886 1.5988288 1.9259331 -0.5934813 0.7860075 0.23774381 2.1502643 2.0570307 -2.7195244 -1.2538505 -3.3367946 -0.6103231 -1.8363587 -1.5199959 0.34632862 1.9664805 -0.88033193 -2.3241918 -1.4356955 2.4558694 -0.10772191 -1.3481103 -0.71158814 2.2751734 -0.07589472 0.9895036 -0.6404361 -0.17830849 -1.6016337 1.2546121 -1.2652793 0.96991134 1.5756116 -1.6378247 -1.4145736 0.265178 2.048757 -0.40553173 -0.9828545 -1.2905717 -2.1901388 0.042391986 -0.090917304 -1.4396391 -0.76507926 1.5666726 -0.3970764 -0.40085047 -1.125483 -0.6882745 1.8783097 0.92604357 0.71564883 0.35271302 0.99347687 0.7858569 2.2992153 -2.7619357 -0.38420898 -1.0850527 0.51109487 -1.1410862 2.750655 2.2528124 0.5626228 0.6721027 1.3589475 -1.2484629 -1.8593401 0.7473259 1.6356386 0.7156427 0.8893184 -0.67883223 3.1241212 0.39163363 0.4348336 -0.23642896 1.2051985 1.2384737 2.472085 -2.0500576 -1.3629044 2.0126047 0.14228337 0.025166743 -0.20916498 -0.5054164 -0.72614884 -1.0650859 1.578558 0.2919878 1.0234487 0.86614376 0.49945432 1.3121359 -2.7987683 0.93613034 0.271659 -0.5812886 0.50836205 -3.9648502 2.2408617 1.7143402 -1.4782169 0.34773192 -0.64080167 1.1197599 1.4519415 -0.88791007 1.3346785 -1.1480886 2.210503 1.0632474 0.014930107 -2.256711 1.7781113 0.1647764 -0.8530802 0.53569067 -0.13080038 -0.17772098 -2.577856 1.3265764 1.0707643 1.471673 3.722351 2.0612814 -0.37424177 0.00847478 -2.4055295 0.3433 1.4047182 1.1839404 1.4512719 -1.6742496 -2.1907423 -0.3785917 0.7808317 1.9801164 -0.41929 -0.8439355 1.2360234 0.5154264 1.7742248 1.036293 -0.94772303 1.2121499 0.2716625 -0.37380284 3.2333677 -0.11452335 -2.3860393 -0.12508778 1.952958 1.3823647 0.9627102 0.3914558 -1.895934 0.94319123 -2.883518 0.42460942 0.7106672 -0.32104924 -1.8440677 0.7326565 -0.25056416 2.407539 -1.9159242 -0.013775364 0.81011224 0.44539377 1.5078869 -0.8573766 -1.081333 -0.24410683 2.9111958 -1.2230804 -0.8128433 -1.2001966 0.39876747 -1.7234039 1.1937386 1.2827557 -1.4114592 0.048203185 1.7212352 0.48247054 0.3074248 1.3849924 -0.43203405 0.42263693 2.1402621 -2.0439284 1.1352961 -1.8722832 0.95568985 -1.2052975 -0.038020488 -1.6666111 -0.28734666 -0.18138784 0.5251165 0.78420377 1.8448442 -1.7350776 0.16957286 0.6076439 2.8371317 5.2561393 2.5691123 -0.53289425 1.5099165 1.6431818 -1.5103344 -0.42233953 -1.9142302 -1.5577767 -1.7633506 -1.1805354 1.2179136 0.12565362 0.34751904 -0.9055194 0.4011922 0.2479735 4.7636375 1.040663 2.846948 -1.4821781 0.2500267 -2.5571709 -0.6027026 0.79504526 3.1129901 1.2617465	Acetylenedicarboxylate(2-) is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of acetylenedicarboxylic acid. It is a C4-dicarboxylate and a dicarboxylic acid dianion. It is a conjugate base of an acetylenedicarboxylate(1-).
5355863	-0.2621639 2.84011 0.27196977 -1.565957 -1.5593497 -4.042283 -0.95506155 -2.0143404 -0.032544926 1.8921065 6.9126487 -3.970357 2.6496124 4.26465 1.385103 -1.4626533 2.5052462 -1.7046069 -7.042187 4.6707525 -0.2999379 -2.2680967 -0.6577382 -3.0738313 -4.719266 -1.6779366 -0.37236717 6.600833 -1.3083936 -3.0007095 -0.083963215 -0.5679126 -0.19884051 3.8527071 3.9976573 1.8780118 -2.4027627 3.6483943 2.8501859 0.13191085 0.022102296 4.509093 -3.2240202 -3.5145557 -0.5381496 -2.4629924 1.1048946 -2.7389905 0.07168771 0.9430858 5.503876 -3.0292583 0.72087055 2.9968429 3.431541 0.31340104 -0.49802127 -1.2666984 -3.0063133 -2.7414997 -1.0437788 -1.7945423 -0.09440997 6.306669 -2.0522208 0.7609054 1.3726608 0.060972102 3.3412986 0.5256699 0.16670051 2.4845657 -5.3789606 2.1688213 -1.3704123 -0.3784826 -7.682503 3.6743305 0.99634075 3.8191023 -3.172792 -2.5605621 -2.4711375 1.6616092 1.1572418 -1.9224281 -1.9785341 -0.37329572 5.4565153 -0.7989466 -2.3765688 0.76924056 3.2884514 3.6851823 -1.5610042 0.58639354 4.7081056 -1.8932972 2.8235357 -1.3849992 3.4984174 -1.028062 -2.783568 -1.9885913 -2.3950357 1.2833136 1.0109918 -6.3599453 0.25461397 5.9861712 -2.333342 -1.7380089 -5.7746053 -0.027812645 1.129885 1.1275653 -0.38848442 1.5547836 1.2875705 -0.4789873 3.0420232 -0.42369777 -1.2598145 -1.1439874 2.5158267 -7.430173 7.033386 1.4262851 -0.9934102 4.4576454 2.183487 -0.65614 -4.870784 5.559989 2.939691 1.2595435 0.83890814 1.5537219 5.9182987 3.9222078 -1.2687247 0.504295 -3.483372 0.10741618 5.438762 -6.7973785 -0.97749585 3.79922 -1.6137992 0.9336854 0.29337168 1.136904 -4.8658175 2.1041129 1.0775913 2.5370982 1.8260378 3.7050622 5.8939824 -3.716022 -6.809599 0.888755 -1.9107164 -1.4300678 2.7621474 -2.3367271 7.0423717 6.4644084 -6.7378674 1.065633 3.8586185 5.503488 1.6018064 2.5159764 -0.11195432 -1.8096423 6.1903834 3.3460724 -0.5027932 -1.6469021 0.32635617 0.61620057 -3.0600379 -1.3813733 1.7554581 -0.5984818 -4.4187155 1.0771706 0.6849822 -0.5607231 1.3584696 2.556477 3.8539114 -2.5790162 0.92316234 0.07959798 4.138328 -1.6913193 0.63756037 0.76995206 -3.004357 1.0742589 1.798058 4.2908416 1.4148648 0.08815516 1.1460006 1.7227004 2.5917883 3.450382 -2.2820363 -0.84632194 0.09535341 -1.6901667 0.43465015 1.5143746 -1.7509284 2.278676 4.6901727 1.5587866 0.49781558 1.1932205 -2.0823207 2.3704135 -3.8121507 0.6199708 0.9018319 1.3114017 -0.34603164 -0.54907686 3.7973468 5.4808393 -2.863783 -3.395785 0.27938926 1.4803576 -0.2714706 -2.2641523 -3.7154543 -1.0656093 0.9586036 2.4490585 1.1925066 -1.8658388 -0.7448769 -1.4162349 0.24056187 -1.0071903 -1.0189517 -0.6268839 -0.63059264 -0.6370995 1.7919188 -1.5738535 0.5507096 1.6406565 -0.6603802 -2.1213653 0.45101953 -0.3167172 -1.0275464 -3.277263 -2.2341092 -0.7821484 2.453895 0.6597302 0.31280756 1.8624985 0.78214777 -1.5722597 -0.42696482 -1.778167 4.8835964 1.2397135 2.98236 -0.1988933 0.2756555 -1.0216403 2.1600919 0.43513587 -4.296783 -0.7576596 -6.5075545 2.0680373 2.153584 0.07778981 4.1635175 -1.3403862 0.0511017 -1.6033003 4.025845 0.058309186 2.6167948 -2.393926 1.8403381 -2.7370095 -2.0529122 1.4827113 1.3764307 3.721668	Mevinphos is a dialkyl phosphate and an organophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and an avicide. It derives from a methyl 3-hydroxybut-2-enoate.
11718531	4.955488 9.551661 -5.668433 -4.4196506 -2.5049026 -7.9331455 -9.429992 2.25571 -5.8620515 3.50429 6.753644 -6.5730176 2.1572325 11.072681 2.7829163 -1.5222538 7.995123 2.968034 -6.023963 7.83934 -5.695563 -1.1291778 -4.2865205 -9.064014 -2.3709598 -0.039323926 -0.31132242 13.923783 -3.396368 -5.1224675 -1.2915428 0.35846043 2.917385 5.7699304 5.259603 4.056972 3.7960253 2.170392 -1.183578 0.79281795 -4.6888766 1.6103299 5.488675 -3.4688795 -1.8251429 -1.7541887 7.9692855 -7.669043 -2.0294204 -0.80018127 5.537452 -0.3191352 1.5069591 2.3878293 -4.0020986 2.5449944 -3.4436538 -1.0323957 -3.9146152 -1.7743319 0.6700218 -2.0156984 -2.533123 4.6672196 -3.0981817 3.3518481 -1.1305679 3.1191294 -0.8535675 1.315536 2.5000334 5.3088903 -3.0173547 -4.3743496 0.36248016 -4.968297 -7.296715 11.0047035 11.559012 10.261935 -1.0498799 -5.720938 -0.87936527 6.7938256 1.4074954 -5.055209 -1.7443461 -4.157641 14.702382 -6.2147207 -1.3268785 -7.1060843 -3.2613657 2.3318465 -3.2866101 4.778431 -3.683459 -2.5606027 -7.4883432 1.0567791 0.51489794 -11.568524 -8.197474 -3.7303333 4.60125 2.0289907 -3.670391 -5.652142 -1.6601875 4.2783933 -1.6697339 -3.6435115 -5.1119347 -4.4712253 9.144321 -5.5424576 0.29042968 3.8706615 3.3512578 9.372273 2.9175565 -1.9388022 -2.042367 0.5093856 10.40243 -9.48255 9.815379 7.970745 -1.4799018 5.6022367 4.5700064 -0.22182491 -14.45091 3.775199 10.546644 3.9214065 0.61514133 -2.6635323 5.070106 7.8205585 -4.095962 1.3854507 0.56105775 5.798549 5.728994 -7.885189 -7.1422424 5.326344 -5.3306704 2.4166112 4.3289022 -7.3990035 -10.333324 2.2977345 -0.7937615 -3.5498688 3.823721 2.3383276 3.4076307 -8.527185 -3.6845496 0.6144558 -8.506131 -3.7898815 -0.98967767 -6.0388947 10.899388 5.6206174 -1.5055226 -3.8048866 -3.3718286 1.0143285 6.2736926 1.4385508 0.18650869 -2.7179585 2.1558902 3.607849 -6.0193887 2.4955118 9.254705 -1.555513 -8.407226 -3.2026515 6.382793 -0.8445794 -7.7377186 5.050648 -4.8065453 1.647919 11.539922 0.13152365 5.6704 -3.4639258 -5.6425204 -1.4811394 7.8634953 -2.1830623 0.16407761 1.409222 5.7064967 -7.596618 4.096928 3.08352 2.816455 3.9567735 3.878679 -4.942557 4.85846 2.8643095 0.511525 6.610265 3.0659544 1.8896251 8.961179 1.0591247 -0.07956952 -3.78685 -2.1703913 -0.62320465 6.6254716 -6.202905 -7.4096966 -3.2003756 -6.5648394 0.043127775 3.8425395 -1.9383932 1.0889555 -2.386028 3.239744 4.6839385 4.6420164 -3.0176382 0.17329055 0.30950218 -2.3990748 0.17080182 -0.7925272 -3.2365193 -3.2166793 -10.165498 -8.336663 1.9418163 -4.191404 -3.1895618 4.1207423 2.7620807 -4.9641814 0.6369652 5.0724773 8.234758 4.9412756 -1.5881879 -4.725442 -0.04452674 8.223883 -3.6325297 2.548519 -9.071757 -3.7737274 -3.3597941 -7.7025194 1.9856592 -10.100085 -2.984002 1.1438562 0.868253 2.6726458 4.1222267 0.096851155 -0.7879081 1.815004 13.130663 8.101028 -5.2240086 0.07695603 2.281228 -7.509222 -4.9344006 -13.611291 -2.964288 -4.432548 6.1344686 0.8589728 -5.6678863 1.4774461 -1.1123291 4.535762 1.0856473 1.8291632 -1.7264794 7.2835717 -2.6807847 -0.09348715 -9.022945 1.9030708 0.33154345 1.2815397 6.1988025	Pizotifen maleate is a maleate salt obtained by reaction of pizotifen with one equivalent of maleic acid. It has a role as a histamine antagonist, a muscarinic antagonist and a serotonergic antagonist. It contains a pizotifen(1+).
86289799	1.3070078 2.6810863 1.5488608 -4.8650265 0.02273398 -3.9324942 -1.9206783 3.1513524 -3.6421962 3.278606 4.4294662 -5.2767897 1.1498442 -1.3425021 -0.189949 -2.4293182 0.55482084 3.1792066 -6.454441 0.9516551 -2.7686157 -2.8616045 -0.33827868 -9.291863 -2.3995416 4.705657 1.4504853 7.2171063 -3.8260098 -3.9052744 0.11568186 -2.7742057 -0.30323052 4.0099373 6.0874996 4.4039574 -2.484929 8.522188 -1.137003 4.4213905 -1.3083364 -4.994141 -0.38535863 -1.0149959 -5.78466 1.2393631 -1.3726593 1.839529 -0.85713494 4.004695 3.9939666 2.436838 3.0330267 3.1854928 2.154332 -4.129787 -0.071315005 0.73062307 1.0730802 -2.660098 -0.84720075 -5.59725 0.5571656 7.3428345 2.353975 0.32714543 0.0041291267 -0.033631414 2.4615128 -3.0207505 1.4398707 -0.53279394 -3.1594176 2.9247208 -1.8387734 -0.36901638 -2.0396051 4.9816647 1.8382096 1.42573 -4.3136826 -1.6857945 0.038067974 4.574685 1.4687644 -0.5595492 -0.3875988 1.3965099 7.1669774 -3.6109648 1.1700006 3.0383086 4.4709682 -0.3446595 -0.07769087 -1.4446195 0.23161286 -0.7733276 1.4308192 4.3089337 3.432284 2.2246935 -4.0301514 -0.9232215 -4.63866 3.5311258 0.5478134 1.5831399 3.1254377 4.831368 -2.7814517 3.0560973 -5.7981663 -2.748828 1.6308221 -1.5602319 -2.0796413 4.0333533 3.390359 7.2667694 7.503167 2.069104 -2.7416325 -0.5394932 2.7098415 -9.108551 4.9886413 7.012393 -1.6009039 3.8719318 5.878966 -4.935947 -3.6763477 2.5988774 4.903208 -1.2678688 2.9345794 0.73923254 9.63149 1.0139761 -3.9806142 1.3919008 0.8840657 3.244428 6.9515276 -10.472323 -4.6433315 7.2380705 -5.137209 0.7824223 1.6347601 -0.9124051 -4.233217 1.9955776 -2.1985219 2.6656013 3.562575 6.1202836 9.79883 -1.0547295 -7.0352316 1.8181069 -2.474005 -4.3712287 4.7010207 0.58980453 4.4773374 6.811094 -2.881356 4.034473 2.158565 5.680511 -0.18831505 0.8294805 -1.871322 -0.13578737 8.586546 3.2422752 -7.23713 -6.8746696 0.78018534 -0.6949221 -4.3897796 0.57601714 4.2540603 2.686613 -1.7801135 -0.10084316 2.5011756 4.52912 2.6226804 7.7084928 -0.83763677 0.1599958 0.1034616 2.8768952 2.7250671 3.200655 3.7306607 1.256426 -3.982091 -0.027103633 2.565715 2.8952675 0.8974825 -5.2044387 1.0784448 -1.1242664 0.92073244 -0.3879041 -2.3401709 0.7182711 3.471014 -6.3045826 1.6720874 -1.8537977 -4.0045443 -1.9047593 5.516168 -2.738652 -2.0347028 4.805787 -4.4031396 3.8736825 -10.369939 1.9890337 -3.916413 1.3872244 -2.8727267 4.4938693 0.38868338 1.6533487 -3.1398787 -1.9985654 -0.5179527 -0.7774179 6.2159476 -0.42106786 -4.2188787 -0.3501051 -1.3754789 -2.3921626 0.9903566 -1.4736745 2.0846157 2.5731826 0.65295374 -1.3391397 -3.100912 4.9371095 4.8497233 -0.27882442 -0.9340905 1.93016 1.1547468 -2.8627207 4.879481 -5.1934834 -4.4326077 -3.2107499 0.37310675 -4.462907 -1.0882884 -2.5260763 2.211742 0.46018425 3.4768527 -3.595831 4.5033994 -2.477396 -3.6113312 -1.9340041 1.0726712 2.3195634 0.3286805 7.9451003 -2.472621 -2.4114885 3.4688253 -2.873819 -4.6750336 1.0719233 -1.4133017 -1.9521637 4.5590363 1.9249026 0.8486408 -0.6801954 4.306137 4.720209 4.3241315 0.5320083 2.8815668 -0.26779455 1.7820266 -4.0079474 3.3082998 -0.21226814 3.620325 3.6928675	(2E)-13-hydroxytridec-2-enoic acid is an omega-hydroxy fatty acid that is tridecanoic acid that has been dehydrogenated to introduce a trans double bond at the 2-3 position and in which one of the hydrogens attached to the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.
71	-0.28614184 2.3194058 -0.46922198 -1.7807393 -2.0149906 -3.8417377 0.06477338 2.2711108 -1.3388636 1.6968389 0.12735322 -3.0411534 0.48037922 -1.8579674 -0.84095633 -2.4206219 1.5435485 0.39692357 -3.9088538 1.6907018 -1.4552674 -3.543422 -0.968131 -4.520199 -1.0608667 1.5506283 1.7713703 2.6230764 -2.1704817 -3.9108982 -1.9615144 -1.8743496 1.4261208 3.8333423 1.0511429 3.0436525 -0.5324087 4.0404925 0.97104216 5.194639 -2.2975183 0.88592386 0.54113585 -0.6284876 -4.539557 1.1274668 -0.32974562 1.2498422 -1.8479817 1.9782484 2.8537693 1.2173082 1.2829986 3.2667882 2.162683 0.3574782 0.303257 -0.5739322 0.703101 -1.0316195 0.5451243 -3.2390163 1.1055852 2.8047724 -2.4790897 1.2083964 1.7815856 0.52011585 1.8399531 0.4492122 2.359289 3.0438702 -3.1211774 0.28394172 -1.2001944 -2.2682617 -2.534595 0.10896045 0.7130361 1.7706134 -2.2510521 -3.6167328 -0.6967901 2.2145293 1.8426617 -1.7573235 -1.1685792 2.363879 1.5903856 -0.7105404 -0.2387839 1.5845897 1.3101107 2.7680523 -0.3705479 0.2342374 1.4956206 -1.9243844 -1.4698756 -0.63390166 1.4120615 -0.42279786 -2.9741907 -2.4297094 -2.0105162 0.12592 -1.9990268 -0.29398388 0.41418657 2.630892 -0.29972872 0.009726636 -3.3184662 -0.55866754 -0.09500437 -0.3925414 1.5654323 2.5816748 0.53950685 2.9977434 0.9729008 0.29123408 -1.9368756 -1.3858851 -0.036646053 -2.185918 3.511568 3.6439972 -0.8791759 1.4260144 2.993671 -0.14076513 -3.238902 1.4359264 3.268352 0.2223918 0.19116291 0.5766765 7.4216294 0.8911068 -1.1491449 0.1473212 -0.5665368 3.4966323 4.5863504 -6.1949773 -2.3523967 2.6877263 -1.54537 1.5613672 0.6948604 -0.8620283 -4.017114 0.31456006 0.34722477 1.1992311 5.021645 2.9728534 4.9096737 -0.9670093 -6.341882 1.2345322 -0.8479869 -2.3815954 0.74457955 -2.8572178 5.235237 3.0629692 -3.2565336 1.2671765 0.6646552 1.9103613 1.9436529 0.6697948 -0.2857765 -0.21528068 5.4628043 3.6538584 -2.7760046 -3.6365912 2.5747828 -1.9583176 -4.0798745 1.480689 2.6805272 1.519902 -3.2896197 0.6243664 0.71519965 1.8102369 3.5953987 3.7472785 1.7076116 -1.2390676 -1.6740872 0.8945557 3.1038597 2.3294785 1.2796339 -0.9708672 -4.4651003 -0.3962964 0.93003684 3.3396354 -1.2464883 -2.030247 2.1011388 0.8590112 2.2359877 2.2177582 0.7511408 1.3573475 1.2402536 -2.2948813 4.1405725 -1.0836748 -4.0392814 -2.1770725 4.245164 -0.30257055 -0.65702474 3.4195743 -3.5772002 3.1935306 -5.472972 0.9589899 -0.89160573 3.3755245 -2.4014425 1.5540524 0.8172486 1.4141467 -3.3419185 -2.0102606 0.3836256 0.99199575 3.0706897 -0.56885815 -2.4506974 -0.9045776 0.22027718 0.46687502 -0.907708 0.14516048 0.71069527 -3.4958918 0.113869 -0.098905206 -2.4050992 0.30089477 4.177187 0.4662341 -2.0089977 1.1117704 -0.49103877 -0.41739804 3.479537 -1.7681675 -0.7397976 -2.143832 0.5132705 -4.613549 -0.38155496 -1.1923528 -0.5153709 0.65647763 1.7362093 -1.3892982 1.7684166 -2.7915416 -2.1352742 1.341125 3.0071375 2.9811842 1.4912848 1.6801149 -2.2142916 -1.5184177 -1.5028317 -0.99201465 -2.941419 1.2579855 1.7561822 -1.8255248 1.5053396 -0.72546345 0.6306853 0.2179461 2.306521 0.5555756 5.1325426 -1.1800208 2.2074728 -0.91671485 -0.09437031 -2.8286939 1.6019845 -0.49238116 4.1168604 2.586967	2-oxoadipic acid is an oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2. It has a role as a human metabolite and a mouse metabolite. It derives from an adipic acid. It is a conjugate acid of a 2-oxoadipate(2-).
50906293	-1.1085498 5.497247 -3.0149693 -4.7245455 -2.0244362 -8.758518 -5.2602825 3.4173098 -2.1264853 2.4628215 8.209433 -7.494136 3.250715 7.203128 4.0586257 -3.7002938 5.382378 0.10337356 -12.602897 5.699375 -3.2956378 -4.874838 -0.21030292 -8.644413 -2.0619516 -2.4187412 3.2213411 9.013289 -3.4045172 -4.223543 -1.5130988 -2.1452491 3.8071938 6.184313 3.5368695 6.2981377 1.3147577 3.5363033 4.1118402 1.7863194 0.77948093 4.313566 -2.6235437 -5.770653 -1.1698745 -1.6822591 5.399716 -3.2310922 -0.07904543 4.6315 7.4312897 -0.77703124 1.9642729 6.865412 0.4426168 -0.96972615 -3.6481671 -4.6756005 -4.4355965 -2.1697094 -1.9387468 0.26942337 -0.100465104 3.6986015 -5.64929 2.8556826 1.3714732 3.779612 0.559772 2.5917425 3.3566692 3.245815 -7.4573073 -0.9898262 -4.1868258 -2.211481 -9.053008 6.947116 7.5819 10.234267 -2.4905221 -6.3603554 -0.9810205 3.661713 1.2557214 -2.134928 -3.366257 -1.49879 6.6305304 -2.4317756 -3.5084288 -3.7654893 0.75680935 4.0581017 -0.10606988 1.2016174 1.7958494 -2.3219428 -5.7103863 -0.45601356 1.1723381 -5.5136666 -7.946457 -4.2200975 3.8469152 -0.09134403 1.1608121 -5.588883 0.81335545 1.9950018 -2.3712215 -4.240218 -8.535848 -2.4756367 7.7289147 -4.480318 3.2154257 3.1231966 2.084709 8.0260315 4.032145 -2.8861 -4.0921917 -2.1504743 7.866591 -7.219257 10.230086 6.2154493 -1.8211142 4.4226413 6.4458766 0.19201082 -11.803251 5.511991 10.249496 2.3947117 -2.648408 -4.5104127 7.915054 9.653522 -2.426125 -3.8064516 -2.652133 6.6074567 9.240624 -9.224738 -2.6377282 3.5062528 -6.9339433 1.0078015 5.46066 -0.92248774 -14.554781 2.8421037 -0.24349758 -0.925941 5.926933 1.7419391 3.1167946 -10.247585 -6.271913 0.7022662 -2.7465463 -4.49181 7.0278215 -6.4808526 11.340812 7.160425 -5.7696295 -3.379087 -2.199538 2.0309122 6.658366 0.052323572 2.3563428 -2.3863502 5.338087 3.2277994 -2.9399018 -0.763122 7.493461 -4.2337065 -6.214011 -0.9963284 4.5811706 -3.4059443 -8.935376 3.6089308 -1.2733533 0.020760462 9.103166 -0.08088247 2.1614692 -2.6960533 -4.6133513 -0.27257437 7.183741 -3.1720457 -0.6426406 -1.8820018 0.20912942 -6.9142103 2.369589 4.6714444 -2.2998042 1.3639631 2.7040267 -1.2182467 8.561808 2.4787805 -1.2032158 6.86792 3.397093 0.57867604 8.283948 2.7030287 -2.8138754 1.8708099 -0.45195222 0.009501677 2.4861214 -4.6037107 -7.399527 -0.9686143 -8.521389 2.2311506 6.231083 -1.7060246 0.3261865 -3.2668886 2.2206995 8.304029 -1.5905217 -3.822013 -2.2916365 0.81678545 -1.0169207 -2.0559223 0.2040089 -1.6581913 2.9927378 -3.8173714 -3.2416573 -1.3902531 -0.4953672 -2.636603 2.9896243 1.1612805 -3.3438342 3.2057197 5.241597 3.7203107 3.0574436 0.7534178 -4.7722864 0.18600081 3.9640632 -5.323754 3.3004215 -6.720712 -0.5506034 -7.196694 -7.572265 3.4836726 -7.208346 2.891077 -0.28371388 3.518019 2.1852038 1.7171978 1.9838479 -1.977077 3.4923694 10.298721 6.510746 -4.0840683 3.095317 4.9778624 0.5213064 -0.823826 -10.284711 -2.9433622 -4.418103 5.468189 3.3226051 -2.9695306 5.083297 0.09478523 4.5855646 -1.931291 4.151731 -0.42146593 5.737487 -3.7949464 0.73431426 -5.007631 1.7172804 0.40141296 2.1203294 4.288456	Dichotomide V is a beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. It has a role as a plant metabolite. It is a beta-carboline alkaloid, an aromatic ketone, a member of phenols, an enoate ester, a methyl ester and a secondary carboxamide.
9870843	0.9552133 7.4240236 -9.790482 -3.9274838 -2.21285 -8.720253 -8.033748 0.8918481 -3.6151814 6.8008604 4.4073668 -9.551709 3.3846507 8.940176 1.0213615 -3.9659808 3.9617467 0.01170516 -11.331512 9.041104 -2.4382691 -5.8523617 -6.2866697 -7.353249 -6.02136 -0.70121676 1.54999 7.800212 -5.642155 -8.465876 0.51140964 1.9413596 3.2002354 10.67551 6.4741316 6.7714505 -1.1118492 -0.0801895 -0.12454591 1.5365753 -2.5861115 5.88585 -0.03120014 2.7797143 -4.6315536 -2.2722464 10.639764 -8.851294 -2.3879416 -3.0503457 8.658836 0.7740866 5.922101 5.0606203 2.9054842 0.7150646 -1.500765 -3.1650739 -2.0288951 -5.8740115 2.338229 -7.967532 1.1692126 8.949588 -8.313358 4.0067515 1.6790206 4.202189 -3.225668 2.6624792 4.0730553 6.4350204 -14.611047 -7.206498 -6.3655424 -5.1847653 -15.970971 5.613146 10.41211 11.865281 -1.8151834 -7.2595325 0.7259736 8.094605 -0.7099021 2.3800752 2.0326598 3.9612882 14.234364 -5.7259893 -11.729703 -4.5217013 -0.25140554 7.9524307 -6.0050445 4.0225163 5.2833543 -3.130477 -3.050874 1.6737337 6.1356215 -11.474945 -10.352666 -3.8270442 5.7128744 -2.850591 -0.32007843 -3.9735384 -1.9722288 7.840144 -2.448687 -2.4318423 -14.277978 -6.1228194 5.3325415 -2.9955986 6.06009 4.3369355 1.2115774 8.900567 6.802305 -9.366589 -4.1046667 0.53532 10.541836 -9.745636 18.799538 5.3791876 -0.38700432 9.1455965 7.5540357 2.5523894 -13.714053 9.307305 13.485646 -3.8703566 0.87375206 -2.7822576 8.314886 8.603636 -4.78361 -0.63763964 -1.969747 3.2284453 13.166227 -9.476361 -5.7700887 11.754137 -11.978692 0.54288423 6.5465455 -3.555307 -10.185052 2.7128463 0.97770494 -4.9181433 7.5730615 5.0006657 6.3328037 -11.931842 -6.5381217 -0.50597143 -14.255251 -1.1011226 3.737377 -9.393369 18.003515 8.953928 -1.1375394 -4.864442 -1.3162203 -0.83860195 13.836366 1.7686454 0.41082415 -3.1327639 9.187708 8.266211 -2.227143 1.2105408 5.4415693 -1.3263606 -2.3955157 -7.9787564 4.7281375 -3.7541285 -5.7729807 4.101145 0.018862974 -2.8554099 17.548222 -0.9354851 5.7804685 -2.655566 -4.1797585 -1.7283406 2.4317157 -2.2322767 0.8867993 -2.8439808 0.6331839 -11.456897 3.5588162 6.9102926 0.015994575 2.3415828 3.9899855 -6.6994863 10.003024 1.9287714 5.278143 5.7721276 8.206549 8.7823715 6.6220202 8.996812 -2.490157 3.3268163 -1.0443356 -2.5949168 4.5226316 -9.421064 -7.1321025 -2.6372917 -13.385995 -1.261589 6.857411 -4.8642783 -3.9842339 -2.6730874 3.6104124 7.567499 -0.57838416 -5.4479766 -0.28732082 2.5526536 -2.939815 -2.521458 1.5318421 -1.2620517 2.9561434 -9.487604 -2.1171 -2.1936138 -0.36246803 -1.9292899 5.1373086 -0.06635511 -1.7939101 2.2045784 6.4939504 8.203554 0.88872254 -0.3302581 -5.1388044 4.3712754 6.148218 -3.8828409 2.746015 -8.6795435 -1.5531431 -8.002979 -10.789528 0.511101 -4.741684 -0.7463832 1.2759695 8.657538 3.162086 5.567175 -2.7188106 1.4156618 5.9430037 7.796845 6.93586 -8.120623 2.587319 2.7204444 -4.9551363 -1.8527795 -7.6890707 -1.2968987 -3.13005 5.4840403 3.9454274 -4.4903693 5.676543 3.309632 -0.21677 -2.0501323 6.342603 -4.869401 5.82905 -2.6693883 0.7438112 -12.642658 -0.26529536 8.249003 2.089962 3.3048682	Cefditoren is a broad spectrum, third-generation cephalosporin antibiotic with (Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. Generally administered as its orally absorbed pivaloyloxymethyl ester prodrug, it is used for the treatment of mild to moderate infections caused by susceptible strains of microorganisms in acute bacterial exacerbation of chronic bronchitis, community-acquired pneumonia, pharyngitis/tonsillitis, and uncomplicated skin and skin-structure infections. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid.
44144429	7.196838 8.344314 -0.07856981 -8.79428 -4.6451306 -4.729323 -9.53079 6.484132 -6.3308096 3.6742032 6.114551 -8.059715 -5.0437536 5.771342 -5.3425236 -3.2458978 6.2284555 1.422149 -2.7994049 5.3802085 -9.493523 1.1898553 -13.886266 -12.832769 -0.3839633 1.9020852 3.9676235 12.535331 -6.520803 -5.8636107 -2.0606856 -3.8748155 -2.3664727 7.205832 3.0974817 1.3504208 3.551479 7.620078 -4.9372945 4.0320425 -9.328791 -6.7235055 6.6581826 2.279358 -5.283118 4.978519 4.5717025 -7.977911 -2.1659012 -1.888733 7.3381004 1.3837554 3.3455422 1.2212356 -2.3880448 1.9597358 2.428618 -1.2511128 -5.241286 -2.2555513 6.4869885 -6.9465714 -1.1833982 8.317546 -1.5785381 1.5212235 0.32935336 -3.0802753 2.7176354 0.6854142 2.6948488 1.3425257 -5.43715 -4.08443 -4.513608 -1.9478788 2.6225805 8.510609 6.020075 7.0706663 -7.2939944 -11.082627 -1.0336769 4.9827957 5.5494533 -8.994265 1.2415074 8.371714 10.319002 -4.724443 -4.2804756 -0.11896071 -4.1778765 0.89944005 -9.314066 8.967296 -7.7206464 -1.2009335 -4.895223 3.9929924 2.9497862 -7.466073 -8.451974 -4.913804 -4.835328 1.0439208 -3.107452 -2.6802032 -1.813216 6.0043287 -1.5271889 -2.5762818 -5.489245 1.1093866 11.425775 -5.1823125 -2.073794 1.2932687 4.8623576 6.1564226 2.7376018 -1.8558074 -6.148555 3.4630425 1.2079071 -7.9135003 8.956017 11.207681 2.5244768 3.7260358 5.633123 -2.7120337 -15.061958 8.048123 8.264079 1.2140131 3.0800872 1.3409843 11.374866 0.6082231 -3.4240038 -0.691088 4.1596885 6.8231897 7.301347 -5.819076 -4.956823 11.013016 -1.4556379 2.497715 1.9790932 -1.3787425 -3.5282974 -3.3588228 -1.8679101 0.7260349 4.5227222 5.629695 7.6177516 0.020863324 -10.207514 -1.461147 -12.022213 -7.9505143 -3.5455267 -12.409278 12.950875 4.4812136 -2.4294114 2.7302723 -3.22865 -1.7615963 6.3606734 -1.4944246 1.2949109 0.7978576 3.5672615 7.1089506 -6.0417733 -3.3449183 8.252206 1.2674029 -4.4594336 3.8285177 4.987684 -0.36236483 -0.3604993 6.0364265 -0.6217143 7.8544564 12.2555895 2.8213933 4.050105 -0.9743517 -8.891486 2.1742492 0.10284044 1.463757 1.8734637 -0.073474936 0.65316457 -1.3092953 1.1403297 4.10059 2.337521 3.2945004 6.9628987 -1.2143992 0.8945763 7.128951 4.0294113 -3.311789 -0.26563346 1.5603529 7.54426 -4.597991 -0.9129157 -9.871276 -2.7032747 3.8995247 6.4741015 -3.964009 -6.1331315 -3.4447503 -9.928522 -4.4423876 0.10780437 -1.8520947 -5.1991477 1.3686441 -1.6455756 -2.5449035 -1.3269079 -1.7742873 6.4533777 1.402678 3.564552 0.7148944 0.36437437 -1.0335436 4.591713 -5.9107566 -9.253436 -2.1736557 -0.40360165 -4.304461 -0.036531374 6.484102 -7.223853 0.99247015 15.816275 5.340434 6.085706 1.0313866 -5.169778 1.4331222 6.9116797 -4.9639697 -0.77431047 -9.124957 2.4366407 -4.0236883 -1.0479108 3.7230778 -2.5827951 1.406269 -3.2750552 -3.2728677 6.452388 1.7252907 -4.440272 2.8238468 3.2814324 7.0464067 12.431288 -3.7497551 -3.5348203 -4.9675493 -13.766174 -3.537787 -9.715628 0.19813862 -5.429424 -2.9010234 5.492684 -2.4960797 1.7010739 -1.5266765 1.7766964 -3.4043696 8.587556 -2.670527 12.000945 -6.773765 -0.6479306 -10.631689 -2.4675763 0.048759386 4.4567213 3.7274187	Gadoteridol is a non-ionic gadolinium chelate having a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent.
71728438	-3.502452 10.079931 0.057653308 -5.0698385 -0.6646782 -25.96102 -10.087209 2.4613888 6.4330955 6.3996944 15.601078 -17.791733 -2.9112954 24.95013 15.251221 -1.9758095 13.2180195 -4.2159214 -35.532494 17.653925 -8.404541 -17.447803 -4.5022078 -13.52856 -6.417633 0.2349385 0.8824041 20.89779 -3.3376331 -6.8659983 3.3380647 -3.6904035 9.333382 12.824407 15.385098 4.8724737 -0.4122604 9.987777 3.5813498 -3.421398 -9.782043 6.306594 -3.7512136 -11.017237 3.3861246 -6.907582 12.3252945 -4.375139 2.0085003 23.785883 15.814983 -4.340106 9.370661 6.3423166 7.703268 3.7767086 -13.677222 0.6629378 -7.753632 -3.1742613 -3.3903892 -9.334234 -4.757782 9.11171 -3.945776 -3.0711093 5.263551 5.9926314 0.18056712 -0.6731868 5.7871614 0.39436856 -7.500545 5.801114 -4.1753435 -10.50178 -25.453232 27.10516 12.96459 14.544672 -5.621252 -13.08349 -2.7724233 1.9505173 4.13838 -4.4204817 0.97613907 -4.894031 22.158382 -9.777244 -2.8561473 -11.724709 -0.07896154 1.0925679 1.9669626 -2.2816634 8.781126 1.4415717 -7.6545258 -3.3509324 6.7273393 -13.55178 -20.617464 -4.379465 14.257064 7.6423016 -0.47752893 -9.810387 5.5083547 1.188807 -11.594498 1.4574715 -2.4465213 -3.386233 23.378113 -11.724196 -2.1146932 2.805195 11.892971 15.455208 14.440732 1.3338771 -13.715568 -7.7239532 17.067934 -25.957302 19.098953 14.889767 -17.94155 8.243695 3.1260242 4.0423155 -21.041033 10.4159565 29.588943 12.244552 1.8812382 -9.110844 14.450352 21.78714 -8.680804 -2.5927892 -0.45374823 9.494461 29.502693 -16.128757 -7.459439 11.501216 -17.434864 2.360094 18.533297 -2.0807333 -28.013676 7.0412464 -5.667001 9.714674 20.289215 8.039786 13.67117 -16.162088 -19.0644 1.9236767 -5.918652 -5.4701705 19.401293 -7.163393 35.638897 15.073686 -11.498042 -8.379831 5.784764 13.07586 14.118292 -4.3233423 0.9706362 -0.51109326 14.594328 9.298335 -9.424095 4.5991964 0.29309267 -2.692032 -21.733606 -6.2073126 6.9044228 -6.8153977 -6.6852903 -1.9539868 1.723371 1.7731371 11.342375 1.620678 3.5954957 5.249347 -8.740769 5.588902 9.028779 -4.0266466 0.24966097 -0.30693477 4.5830255 -11.5272255 7.761561 14.393382 3.648639 -2.2209888 -2.6800115 -3.4802465 8.514093 9.008546 -2.122788 6.916574 -3.7767293 -4.8558655 2.5883522 7.815438 -1.050745 6.9847527 1.4924229 -10.084899 3.587616 -13.858593 -11.278049 4.1861234 -11.240131 -8.287099 4.098709 -2.2040915 5.524272 -5.204748 9.16888 17.20897 5.4860077 -1.8569108 -8.255383 0.32467476 3.2690098 1.256076 -10.515904 -8.757309 -2.4312449 -11.490377 -8.089737 -1.3990241 9.3829155 -0.30942944 4.402066 -5.359297 -6.6660266 0.6231264 3.1950521 12.130674 2.271713 5.0102916 -1.6860983 4.25441 4.3930006 -19.505907 -2.5706851 -6.975853 -6.1881523 -12.907646 -6.813304 5.432378 -11.052646 -1.9504662 2.7908874 4.7983475 6.833492 7.741349 6.299084 -6.2494946 0.7715731 16.356476 23.903734 5.484281 7.4757895 5.008884 8.479167 2.4090445 -15.405823 -11.702929 -9.165177 11.829603 14.75632 -13.162453 2.1890023 -5.2857018 17.501976 5.0780964 2.1993697 -2.410831 23.037245 -3.700733 6.8937936 -16.758776 1.8174555 -7.653565 8.872847 10.195821	Sinapoyl-isovitexin 2''-O-arabinoside is a disaccharide derivative that is isovitexin attached to a 4-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-alpha-L-arabinopyranosyl residue at position 2 via a glycosidic linkage. It has a role as a metabolite. It is a trihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a disaccharide derivative. It derives from an isovitexin and a trans-sinapic acid.
96117	3.6488876 3.731081 3.1120741 -10.6937895 4.5736084 -4.985478 -3.0235786 9.060283 -8.593942 4.918238 7.0011845 -13.09771 0.8942504 -5.5951343 -3.175774 -5.9342804 -4.3847566 9.155203 -11.6196785 -2.644212 -7.9319644 -4.3975244 0.6736367 -20.873947 -2.583826 13.40625 0.010528151 11.644997 -8.702029 -6.1778154 2.4773989 -6.8831964 -0.9038453 7.553024 9.361205 8.2399 -9.738575 22.593569 -4.4277472 10.736811 -3.842209 -15.917644 -0.52827436 -2.0584338 -14.240005 -0.7262512 -4.884629 5.17782 -0.09515117 10.093997 9.312977 5.770888 8.3651495 7.861201 6.2434397 -12.621825 2.580822 -2.4938183 2.1938407 -4.381031 -4.0529366 -16.396267 0.8455447 18.71182 11.792046 -0.06513227 -3.3885517 -2.258738 3.532801 -3.8200407 -1.5740173 -5.538174 -4.872804 10.323427 -2.5953884 0.4873278 1.1224294 9.169375 1.1019698 0.34891742 -10.370759 -2.4631352 1.0831949 9.945864 3.1390643 0.4732115 5.9114428 3.9412644 18.06692 -9.0777235 4.541336 11.275189 9.245882 -3.3103182 1.9302963 -3.0300891 1.4040041 -0.17170668 8.916653 13.880989 8.251577 8.572719 -7.2270503 0.38292214 -13.869104 9.505965 4.3823514 4.4167747 6.792479 13.753102 -6.814513 11.602779 -10.902408 -2.825004 2.7074502 -2.5594206 -1.7052441 5.377031 9.019063 15.275033 17.952692 7.3393154 -12.350637 -0.5188736 4.986427 -21.297323 8.859169 14.505888 2.9167202 8.295475 17.331974 -12.606042 -4.740567 5.6632075 9.192671 -3.9342666 8.932351 4.9303327 18.956163 -2.5528014 -11.9883375 3.059674 1.1916883 6.763222 16.216822 -21.52025 -9.224344 17.146631 -12.2114 2.5664234 6.155292 -0.59083605 -7.949584 4.6463685 -9.98995 6.8517118 8.693276 15.71865 21.748373 0.6318986 -13.105354 2.8047144 -9.550211 -11.176295 12.140389 3.9309402 7.5977693 14.8336115 -5.4825673 11.709317 6.4233136 12.6533 -2.9314423 0.688032 -4.132174 -1.3269726 19.668842 6.6374483 -20.361773 -20.486912 0.9880416 2.351346 -6.281716 1.5961593 10.692709 7.248281 -2.0595274 0.52780235 8.569647 14.132589 2.8689551 18.715412 -6.4149466 0.42213166 -1.4392376 2.965184 -0.47890842 11.019558 8.9873705 3.0252066 -10.965182 -1.9563903 5.399597 5.262246 3.0066912 -14.017673 0.9128482 0.22847776 -1.0985671 0.10719091 -7.144768 -1.650853 8.889796 -15.183955 -0.25050974 -2.637116 -11.932883 -1.6378652 12.855451 -6.7634416 -5.788295 8.176672 -7.530969 6.6599116 -27.64989 3.092799 -7.680785 -0.58734244 -9.936551 12.2721405 -1.514405 2.3769195 -8.903985 -5.6360397 -0.34828177 0.6021143 16.965958 1.7843192 -5.6649365 3.6967072 -2.090092 -6.8924284 5.566015 -3.7645702 5.07308 7.1964107 5.278269 -4.77607 -6.131014 11.75288 8.382812 -2.849138 -1.8595295 3.597628 2.3440845 -4.9604154 7.861534 -12.695903 -12.038684 -7.100817 1.007617 -8.521552 -0.66355026 -6.770652 8.978736 -1.1640031 1.139974 -12.097664 11.651496 -3.8713408 -9.215604 -6.78283 1.44548 3.3979747 -0.3054588 17.396217 -6.9466233 -7.3832498 12.101453 -7.5807257 -8.066949 -3.3910027 -5.3293815 -5.4118514 13.017069 5.891915 2.5930133 0.112511426 9.496327 9.801646 11.381948 4.219934 7.766458 1.4168578 5.870056 -11.002398 10.234615 -1.3094652 6.764133 8.389659	Dotriacontan-1-ol is an ultra-long-chain primary fatty alcohol that is dotriacontane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It derives from a hydride of a dotriacontane.
86289994	4.05033 5.6183286 2.2118773 -6.8279867 -0.7626483 -4.626113 -4.904615 3.525393 -8.651515 6.4280267 10.101484 -6.7981176 3.780135 -1.0338802 -0.34819147 -4.7311325 2.369167 6.349139 -9.697415 0.37051427 -2.929502 -2.2987401 0.33116847 -11.563983 -3.7376862 7.0863557 1.7480686 10.716953 -5.329438 -6.269425 -0.48293334 -6.543346 -2.388155 5.235907 10.99491 6.77463 -2.1701195 12.047367 -1.199265 7.766332 0.37482774 -10.6448145 -0.9712346 -1.6474645 -9.311457 2.6440125 -1.3082772 2.0604444 -2.4967072 4.482686 8.467782 5.122001 7.780328 6.916156 3.3744993 -6.826111 0.14489627 -0.9269407 0.6084689 -3.7512827 -0.12911275 -10.208702 -1.0154142 12.570542 5.10298 1.0127031 0.7500392 -1.3905187 4.954451 -7.8307257 2.9889631 -2.3652458 -4.7785354 2.7504134 -2.3187158 2.3782725 -1.8329717 7.123838 3.196555 1.5831625 -5.136937 -0.9130706 1.8549842 9.498164 1.996557 -0.40387467 -0.17181486 1.6552694 10.347829 -7.669808 2.2434423 5.791976 7.5587354 -2.5901296 -1.7098614 -1.1820971 0.2508127 0.52595323 3.6918418 5.6532326 4.8141785 2.5927238 -5.4837413 -1.147415 -9.50085 6.349129 0.75154126 0.5299105 5.151068 8.149194 -4.965577 3.858872 -10.705862 -3.7283592 -0.32450232 1.2383912 -4.6691833 5.7120376 6.9109635 9.737016 14.51375 1.3142854 0.029263243 0.04300811 6.8650813 -17.811121 7.886336 12.684483 -2.3054376 9.052093 11.308722 -8.824654 -4.216787 2.7786844 7.437877 -3.6643407 4.706915 0.79788816 12.970437 2.3030708 -4.674726 0.9298888 2.1509452 5.286189 9.68399 -15.722579 -4.3470106 10.55446 -8.003409 -0.06133555 0.09828338 -1.2439184 -9.444436 2.0762587 -3.726584 2.4576848 2.4761865 9.1703005 14.664611 -1.988271 -11.636021 5.2566724 -2.9947014 -6.688385 9.305064 0.3805192 2.6486168 10.66166 -4.3760076 7.190453 1.9603434 7.6914053 -1.1237961 3.0675156 -0.87242347 1.1390703 12.3214445 3.5049284 -8.91495 -8.98688 1.6132051 2.7041476 -4.2558618 0.7890858 7.710998 3.1009133 -3.774284 -0.44984567 4.8745356 8.682759 2.2455263 12.6845045 -1.2151755 -1.1699096 0.359267 4.4458694 4.326073 5.9040084 6.0100384 2.088981 -3.8759189 0.8614504 3.1077192 1.7757027 2.5088024 -6.9437428 1.1168907 -2.5787287 2.0018263 -1.1010828 -5.216172 1.3993047 6.807496 -10.339839 3.5257907 -4.2251844 -2.7694764 -6.1311107 7.2092957 -4.032308 -3.9047108 8.843058 -6.482293 4.579061 -18.16826 4.1197114 -6.3996453 -1.556245 -6.2403865 6.0304375 2.8640018 1.6731948 -3.2638779 -5.271527 2.444654 0.48586366 11.609416 -2.362659 -6.1673555 -2.893002 -1.5939316 -2.276638 2.2666721 -2.5170372 1.2790956 4.370543 0.16456446 0.07675302 -4.5832405 11.237965 8.556796 0.19792397 -1.6459564 2.434019 3.3587122 -4.637717 9.24234 -5.0998335 -8.517364 -6.283877 4.1853695 -5.542824 -2.6689024 -4.3784566 3.6166103 1.8798358 4.0682836 -5.9218106 8.950085 -2.8855915 -6.0610385 -2.7874017 1.8358841 3.6786392 -1.7711889 12.406427 -1.3168806 -0.39093265 7.277501 -5.4776635 -7.18017 3.5522468 -4.1888556 -0.9142204 8.374681 7.055414 2.0286703 -3.9536662 6.8404465 7.3817215 7.6382613 2.856897 5.376173 -0.62050825 4.2040496 -3.5756085 4.245994 0.8048549 2.7254555 3.2906013	(10Z,13Z,16Z)-docosatrienoate is a long-chain polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z)-docosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (10Z,13Z,16Z)-docosatrienoic acid.
71768163	4.0847526 8.514188 3.1897786 -12.707384 1.8506775 -9.47471 -5.767984 8.498666 -9.5569935 5.9377894 11.16946 -12.153013 2.4708672 -5.498721 -2.2661045 -6.6865735 -1.5569811 8.444018 -16.171278 -0.99238956 -8.821334 -6.395915 0.24617411 -20.126379 -4.988887 11.050912 2.4210143 13.711622 -9.415183 -9.475444 2.9323084 -8.682095 -2.2100396 9.605663 11.791804 10.096967 -7.5178967 20.869852 -3.199812 11.670142 -2.9048882 -13.257024 -1.2963605 -4.003628 -15.541142 -0.51138324 -4.365927 6.4494867 -1.6173447 11.508477 12.292034 6.5383625 9.778415 9.432634 8.81107 -11.16946 3.2511864 -0.6204473 0.662623 -5.6666203 -2.5459936 -17.556637 3.099399 19.949665 8.107295 2.0760522 0.6814195 -2.6893127 5.8892407 -3.4161775 0.17550738 -2.66869 -9.372763 8.752444 -4.496376 1.4280741 -4.539182 9.310803 2.680494 3.244798 -12.523692 -2.7142725 0.9544423 12.7830515 4.2846403 -1.9679322 5.0947676 4.967967 20.210352 -9.562521 4.2057524 9.657701 8.734367 -1.2011006 1.0973558 -0.73394704 3.1125844 -0.06879527 8.281513 11.513528 9.457806 6.520167 -8.242863 -1.9120133 -13.706067 7.2386084 1.010756 2.7160738 5.330446 14.930074 -8.3571615 7.2128463 -14.421014 -3.3707578 2.4258034 -1.8801217 -4.319143 8.32159 10.4704895 15.909641 18.605368 6.1892366 -9.383762 -0.69961214 8.180549 -24.781837 13.2525215 18.845642 1.3361006 11.124251 18.465397 -9.357478 -7.9116006 8.3193865 12.059793 -4.8256435 6.1275353 4.1711326 22.924128 0.28358322 -10.242559 1.0981755 1.0757737 8.780556 18.452982 -26.250727 -8.033324 17.481308 -14.14095 1.3105438 4.2296743 -0.18584712 -11.938293 5.939974 -7.849978 4.776108 9.177877 17.214325 24.81241 -2.1807895 -17.739584 4.23727 -9.064412 -12.947784 12.770319 2.2037172 10.586219 15.166248 -8.919312 11.971633 6.76769 16.564978 -2.4745378 1.7870696 -4.8113017 -1.349758 24.198359 11.116874 -20.516598 -22.254131 1.8027074 2.7005842 -9.100845 3.4361112 11.7388315 7.883412 -4.0177503 0.7746632 9.103299 14.670938 4.2690496 20.607903 -3.611521 -2.041463 0.57852983 2.0690506 3.0660875 11.109633 9.006704 2.7694032 -10.126155 -1.628005 4.86466 5.9542704 3.0310822 -11.51692 1.8166857 0.31358188 1.2028933 0.92163223 -6.6011953 -1.6923413 9.231211 -15.0415745 0.59307474 0.37042838 -10.231575 -4.06445 14.229585 -5.067087 -5.21427 11.225915 -9.046849 8.128717 -28.837564 4.6827826 -9.06973 1.3249199 -11.350384 13.481247 0.3534968 3.1007624 -9.048452 -8.434573 2.8194683 0.5673947 17.37577 0.11287974 -9.113285 0.041065454 -0.9226672 -4.214525 6.3234377 -5.260129 6.107265 5.9913907 3.1921809 -4.2743697 -7.1135635 13.250853 10.12728 -0.7392318 -1.3602055 4.0635715 2.7378542 -6.321854 10.625044 -10.923759 -10.660549 -6.5934186 4.2794824 -9.659459 -2.1110206 -8.087626 8.938644 0.3829862 1.9484318 -8.694325 13.333914 -6.3374696 -8.192564 -7.027961 2.013535 4.782818 2.0634418 18.560625 -6.7363586 -5.533362 12.8154 -5.502176 -9.400229 0.38349736 -4.132362 -1.4298313 15.622835 7.311594 2.362845 -1.8811042 11.485116 9.91755 14.928801 4.0999346 11.616138 -2.1388447 5.669494 -12.15277 7.3377056 -0.36675456 7.285366 7.6430387	1-O-palmitoyl-N-acetylsphingosine is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and palmitoyl (hexadecanoyl) respectively. It derives from a hexadecanoic acid and a N-acetylsphingosine.
6603703	6.1689186 6.038099 -0.57427615 -1.4059072 -1.313946 -5.239443 -4.7316103 1.2776059 1.2775857 5.6585364 5.31844 -3.3038325 -1.2852674 9.430012 1.5205276 3.198432 9.411834 0.6727811 -10.185902 7.564415 -3.4344711 -6.5892835 -7.8250184 -3.1218846 -3.1807916 1.8432391 0.61001104 10.2554035 -0.19271255 -2.4589896 2.4680967 -1.5045067 1.8913978 7.0285 8.26426 -2.3463917 -0.72504824 5.6279745 -2.8990104 -3.8909986 -5.3928733 3.3788092 6.3839254 -1.4419464 -0.6019018 -2.5020826 2.4798372 -1.0001333 -1.9244391 6.568109 4.7730756 -5.9237804 4.167998 1.107327 0.9552406 3.6209035 -4.198043 2.8256123 -4.301058 -1.2451237 2.8492296 -1.9134893 -2.795648 11.007268 -2.4303687 -4.744248 0.9826161 4.0165267 0.013347827 -1.2093561 -1.8650528 1.211809 -3.5713851 0.25385785 2.6362312 -3.367056 -5.9674454 10.321153 6.5415754 5.595375 -3.416415 -3.528521 0.18391712 5.6198707 0.6856958 -5.6221266 3.208575 -5.5548096 10.168947 -4.3953023 3.0617647 -0.9745687 -4.2184515 0.64209956 -4.291666 4.0743794 -0.6174943 -1.1884065 -3.6524267 -4.0700116 2.71978 -6.8849096 -9.281793 -1.4888599 9.881018 4.4222336 -3.3423488 -5.275928 -2.7695105 5.474532 -5.388397 0.3043866 4.695564 -0.36629838 11.071295 -7.183003 0.426022 -1.1806554 6.9936156 5.454299 3.1238694 2.9590483 -7.6830373 -1.5141996 10.162998 -10.325233 7.8704886 4.23612 -4.2187595 5.84845 2.4366188 1.6956433 -11.076094 4.870973 11.461546 2.4542072 3.5644011 0.0034813285 4.180565 7.8487005 -1.812367 -1.1495464 1.8255073 4.428781 5.2734475 -1.9402144 -6.2614517 7.5189404 -6.683839 2.7630117 2.7778642 2.1075103 -9.4348135 0.026262188 -0.7065734 0.6293237 9.596394 4.4009333 2.1581864 -4.510153 -8.45248 -2.301583 -5.897326 -1.5206306 -2.4489532 -3.5074158 12.909657 5.916387 -7.186919 -5.800929 -2.1446092 1.7222773 4.352562 -3.4061787 -1.1604264 -0.46169302 3.9434679 6.3727074 -1.1727628 4.791914 -0.4369096 0.6802405 -6.6540227 -0.24093547 4.770938 -2.3936844 -1.7196672 -2.8012397 2.3921986 1.6823862 5.771615 3.597556 0.45946765 -1.9542669 -3.1964417 5.1843185 3.7390726 -1.266402 1.7738348 3.408749 4.2821226 -2.0240319 3.853528 5.814256 6.2171206 1.4400183 1.1310496 -2.4483979 2.5097308 4.862866 1.5541382 1.5996029 -3.7420063 -3.7539763 2.5217783 3.5929666 1.9277723 -2.6510808 -2.2698271 -2.133762 2.812965 -8.1017 -1.7582656 0.6766219 -6.592399 -6.8264832 -3.1383297 -1.84203 0.9402866 1.7079552 2.723979 1.8918092 4.0315366 1.0703636 -0.48537317 4.352607 2.2356167 1.9956341 -2.8350701 -6.938041 -0.7493175 -5.5250783 -4.8903837 1.5360203 -1.3673931 -3.4873133 0.85145885 1.1437091 -1.8747673 -2.7927322 3.3910315 3.4488902 0.7739824 2.7223732 1.4944428 3.7854104 3.7237542 -10.330048 -1.1870983 -1.6762791 -4.1692386 -1.6073558 -4.5479856 -0.1699625 -6.5268335 -4.4841905 1.9547572 -0.77086496 5.0411224 3.3213074 0.50344723 0.21061333 -0.5925887 4.640112 8.89717 -1.6738876 2.2511532 -0.03171216 -2.1171587 -2.6423855 -7.447226 -7.6494126 -3.788643 3.2608476 2.9499052 -9.8355875 -5.0812244 -1.6919587 7.9168553 1.0741541 0.49065238 -4.5605006 12.339118 0.6673941 -0.47719198 -8.890762 2.910423 -4.6541214 1.5199615 6.0060377	(1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol is an isochromene that is 3,4-dihydroisochromene-5,6-diol bearing additional aminomethyl and 1-adamantyl substituents at positions 1 and 3 respectively (the 1R,3S-diastereomer). Potent and selective dopamine D1-like receptor agonist (pEC50 values are 8.97 and < 5 for D1-like and D2-like receptors respectively). Displays anti-Parkinsonian activity following oral administration in vivo. It has a role as an antiparkinson drug and a dopamine agonist. It is a member of adamantanes, a member of isochromenes, a member of catechols and a primary amino compound. It is a conjugate base of a (1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+).
5460881	0.23779163 1.7089081 -0.67143774 -2.36383 -0.30303305 -4.764661 -0.92301637 1.9568267 -1.5485877 1.3847352 1.4717151 -4.061909 -0.34277168 -2.4009414 -2.4304304 -2.7087564 -1.4422028 -1.0412189 -4.1717176 1.390679 -3.2473898 -3.2464147 -1.6754236 -2.3772604 -0.6194115 1.3912859 0.86559004 1.0590749 -1.1650497 -3.512959 -0.48819962 -2.5386014 0.32829806 2.3229427 1.8527648 0.4489767 -2.008398 1.9978755 1.1672276 4.355004 -2.1709607 0.006176591 -0.5848945 -0.28481045 -3.7785962 0.6126241 -1.0428146 1.115256 -1.9656863 1.8236845 2.2723987 0.7652534 0.31748438 1.5379591 1.1155171 0.1807748 1.449331 -1.0957855 -1.2536244 -1.4616704 0.28952357 -1.0828792 2.097296 0.94851404 -2.658529 2.2786117 2.3960114 1.7287015 -0.47377986 0.74752355 1.5018145 2.3148448 -3.6537588 -1.0632161 -2.328101 -0.6241643 -1.1094561 -0.41691542 -0.066360295 3.446623 -2.6871345 -2.800828 -2.4629989 1.8916949 2.3915522 -1.5005075 -0.12521225 2.4827094 0.14347094 1.0767453 -1.5622917 0.9731123 -1.7845953 1.7462152 -1.9428703 0.90612817 0.63354075 -1.1527537 -1.8226038 0.061415948 2.1613314 0.16189179 -1.4587725 -1.534339 -1.0057532 -1.7888288 0.6240423 -0.63723963 -0.6456774 0.70630455 -0.991095 -1.0564699 -2.2556767 0.66514415 2.1685998 -0.6064987 3.0180988 0.55824566 1.6098406 1.6860431 1.1876138 -1.2227707 -2.620489 -0.5903274 -0.20676129 -1.5402995 3.3679173 3.6879594 0.49243033 -0.5213803 4.0569587 -0.08270769 -1.894097 2.2943792 2.1274545 -0.30682585 -0.4841339 0.25851268 4.9242053 -0.23537219 -0.062960595 -1.1594266 0.13886952 2.340195 4.0715656 -2.5575283 -0.83453935 2.9008255 -1.4814556 0.30139598 0.9851891 0.6201007 -2.3302205 -0.7302426 0.17643166 0.7793961 3.6981697 1.6644534 1.9041177 -0.8546687 -3.2331703 0.2236493 -0.15508574 -2.9380798 0.75483334 -4.0073943 4.2000837 1.6168237 -1.6971002 0.37974763 -1.2865497 1.8696244 1.4478198 0.3174315 0.73193955 -1.2654837 3.8521476 2.358794 -1.5617653 -4.744558 2.5680165 -0.8293507 -2.6217198 -0.36063394 1.7507511 0.43391028 -2.1755848 0.04164537 2.4814048 2.074199 4.4558578 3.5714777 1.0491976 -1.2757248 -3.1235406 1.3414567 1.443625 1.5025223 0.792992 -1.3189504 -3.6776102 -1.5386516 0.5655971 1.5934223 -0.090663455 -0.64530575 2.1515346 1.160436 2.1685193 2.0583596 0.2641947 0.2481162 -0.17680973 0.23718515 1.763877 0.55455685 -2.2903783 -0.6970455 1.3525946 0.8709062 0.044983603 0.9950606 -2.2104185 1.578668 -4.7030067 0.35659972 -1.5057855 -1.0965402 -3.5598655 1.9285696 -0.25363964 2.3572283 -2.9903493 -1.4097532 1.4101851 1.5752174 3.1848958 -1.3439082 0.59557897 -0.70424306 1.9587923 0.93264455 -0.6724386 -0.24568628 0.41678303 -2.1766508 -0.030223526 1.0674323 -1.019947 0.42804492 3.1058168 0.9815291 -1.9798504 2.021234 -1.0173149 2.1353712 2.682897 -3.0594952 1.335419 -0.9743826 0.6115593 -2.9630451 0.85142756 -0.19275467 1.5539405 1.0565586 1.3094028 1.9143003 2.8922434 -1.0899984 -2.3266485 0.98324054 2.6903918 2.448551 2.0747383 -0.4172556 0.6574235 -0.7509986 -1.2882394 -1.4113007 -1.8282863 -1.4161297 -0.8012255 -0.73226327 2.3424997 -1.183542 1.1270773 0.36686462 0.78361994 -2.1141493 5.135339 -0.5765964 1.3599652 -1.6762509 -0.5595122 -3.3219326 0.45783272 0.9028651 2.0318117 2.0889835	L-asparaginate is an optically active form of asparaginate having L-configuration. It is an asparaginate and a L-alpha-amino acid anion. It is a conjugate base of a L-asparagine. It is an enantiomer of a D-asparaginate.
14038398	3.2546928 6.312752 -3.1392908 -1.6261771 -5.2279997 -1.266818 -4.8906493 1.3631834 0.0930745 7.7203465 3.2375922 -2.0597913 0.6975962 9.313437 0.21561763 -0.27275836 10.2129965 -2.1759417 -6.1872225 2.5712662 -1.8247442 -5.958888 -8.117961 -1.2877162 -6.264998 -1.3811846 1.9207547 8.354744 1.0213808 -1.3343633 0.73875535 -1.2119019 -1.8232113 3.296054 7.5754375 -1.4830927 -0.14314842 3.5857892 -2.205868 -1.8366416 -1.595923 0.8457201 6.958117 -0.78329337 -0.3746286 -5.1566787 -0.48202693 -2.520855 -1.3229799 2.3351398 6.241525 -3.744367 4.837178 2.238218 3.1689143 4.473621 -1.5265436 3.9656606 -0.4166364 0.7708866 4.109029 -1.3754326 -4.703353 9.388895 -0.68764096 0.8786569 3.201429 1.9671398 3.9106846 -1.9908429 0.74692047 1.8293772 -3.3904696 0.112112746 2.7557364 -1.7707735 -5.516385 5.8332853 4.8453593 4.0991545 -4.8454556 -0.60794157 1.8987595 5.803191 1.4036782 -3.277639 1.6161668 -3.377507 7.024181 -2.354964 -0.3578195 3.101156 -0.70455235 3.0277152 -4.2467017 0.06486897 1.9453009 -1.2709631 -1.5933179 -2.0818665 4.1865964 -5.469362 -6.618832 -0.5082905 1.5734599 3.738397 -3.7834117 -4.0096707 -0.43776435 3.276008 -2.8862784 0.18767361 0.6021615 0.04961455 1.7336812 -4.315692 -2.6117775 -2.381977 5.9283004 4.138956 0.7402642 1.1365432 -1.224314 -2.8051057 3.9919991 -6.4765763 4.319999 -0.26743048 -2.6854095 3.563956 0.72287005 -1.3715959 -8.051603 2.3334868 7.660912 0.7447954 2.307753 2.4264276 6.2352757 4.773176 -2.2981832 -2.6556337 0.5663154 4.8749146 2.6934302 -4.4430532 -2.5804825 3.630349 -6.9757056 -0.10991278 -3.0605865 -0.30619806 -7.1586976 3.4870005 5.755514 -3.0490105 2.204952 5.8228297 2.988606 -3.0467365 -3.9101017 3.4634094 -2.0470626 -3.5986838 -5.3015275 0.95670646 4.98137 3.683401 -4.682037 -2.1235192 -2.4812155 1.9750366 1.0952674 -0.84142935 -0.7471762 -2.631202 2.787668 4.0115557 2.1615756 4.250708 0.049238417 3.1032465 -2.9643245 -1.5545778 4.0082817 -2.3946373 -7.796262 -0.31206393 4.0608826 0.40535805 5.517899 3.7428155 1.1046476 -1.9480234 -0.101128966 1.6049873 5.746483 -0.63477063 3.664497 3.8261669 0.40036032 -2.0686567 2.7514548 4.4862804 -0.33511555 -1.0837288 1.86404 -3.6841292 3.5624268 2.2722597 1.3647106 2.3063445 -1.8344607 -5.502959 1.320341 0.85205877 0.97958195 -4.4424663 2.2891846 0.6502509 1.6673965 0.2379537 -2.037753 2.8183067 -5.906187 -1.2926387 -1.9714792 -0.42477694 -0.7800487 3.1116416 0.14075688 -0.13242099 6.1610703 -3.7664514 2.5049274 2.2227652 2.7389655 -1.308552 -1.5139574 -6.44442 -1.1086481 -1.6228745 -2.23605 -1.9275917 -2.637389 -1.5001775 0.5153609 0.79750943 -2.0242305 -2.703011 3.0997756 3.8528285 -2.0797687 1.3735205 3.079939 3.014891 5.4082737 -4.4210405 -0.4058429 -0.5096904 -3.7224765 -0.15700597 -3.6313288 -4.3529387 -7.2632318 -0.87380415 2.6658103 -0.71259385 2.9665086 -0.09358786 -4.016085 -0.2668932 -0.8790618 4.7112055 2.025304 -3.163756 1.0116162 4.1004944 0.09893286 -4.0557585 -11.2492 -1.9585471 -3.4994407 2.4731045 -0.64500386 -5.0190077 -8.409812 -2.032183 5.5659065 2.0627592 1.3124876 -0.94028133 8.752814 3.638651 -1.034462 -6.228089 4.204118 -1.9748281 -0.9004733 5.057585	Igalan is a sesquiterpene lactone that is hexahydro-1-benzofuran-2(3H)-one substituted by a methyl group at position 6, methylene group at position 3, isopropenyl group at position 5 and a vinyl group at position 6. Isolated from Inula helenium and Rudbeckia laciniata, it exhibits antiproliferative activity. It has a role as a metabolite and an antineoplastic agent.
131983349	6.119855 10.190308 1.6872056 -6.7246914 -3.7386565 -8.224432 -6.9452343 1.6980313 -11.359044 9.770868 14.736903 -6.769586 7.023398 5.766077 4.3256264 -5.6174426 8.250087 7.0384393 -15.821983 5.5991473 -1.6536902 -3.50903 -1.100693 -9.507111 -7.863365 5.4697456 5.7423015 15.987437 -6.2197156 -7.683878 -1.9798447 -4.912018 -4.711217 5.8452845 16.8053 9.192611 0.72037566 6.9008927 0.95727754 5.1165266 2.881835 -7.4467287 -1.249356 -0.8414383 -8.471345 4.977778 -0.3199397 1.1430418 -3.812999 1.5952051 8.219372 6.8080726 6.451419 6.1393437 0.806715 -4.972166 -4.459706 2.1840014 2.3668144 -6.4425263 1.5743201 -8.482407 -2.7083907 11.392839 2.441048 -0.03629323 3.7087896 0.6745487 7.2530413 -12.748842 8.323138 -0.84836495 -6.5623746 0.9741419 -1.0135015 3.0163195 -7.3164887 10.003608 4.5476837 4.780005 -3.7334418 1.4152758 2.2788336 12.925346 1.939906 -1.4815515 -4.9749203 -1.8796082 11.140989 -7.769976 4.0274506 2.8529954 10.074003 -2.6322255 -3.2498968 0.6323174 -1.6670147 0.7572302 -0.11886442 2.5214825 4.498163 -0.2034653 -7.05321 -2.3625991 -6.4857697 7.28141 -3.246272 0.7828633 5.690333 7.2139773 -6.4239044 -0.69605756 -13.8168335 -6.9542365 -2.446325 2.4955137 -9.781991 8.628184 6.188134 11.062041 14.9788265 -0.9687131 6.7973795 2.5764384 10.941479 -21.924406 10.755327 14.1070385 -7.234004 10.991808 10.041051 -7.0546246 -4.892638 2.2456813 9.140069 -7.328695 2.2541602 0.59407675 13.552404 5.826291 -3.0899591 0.6886202 5.443554 5.8685126 9.436127 -16.735119 -5.006235 8.831436 -8.451561 -3.2018483 -3.067235 -3.2286253 -11.808392 3.5877905 0.67260426 -0.089057185 -2.198835 10.149898 16.02306 -2.9257288 -12.843188 9.277992 0.71232456 -5.398866 9.860963 0.7454795 2.9001405 12.336023 -3.5035572 5.175094 -0.8085062 10.218614 -1.4676105 4.942352 -2.4408157 4.3046637 14.809271 3.5487707 -5.8920383 -3.6754684 2.734578 2.6941977 -8.28455 -1.7933146 7.1196914 3.99757 -7.21088 -2.654899 3.716657 6.71543 3.7118273 12.850837 3.324688 -4.904319 5.2227807 8.641071 10.230083 2.856025 7.998141 2.8563676 2.2465107 3.621314 2.1217074 -1.4656844 4.464824 -4.932422 1.3402555 -8.006646 5.573028 -4.3820424 -2.4667249 4.942347 7.90685 -10.264382 6.2170916 -5.4769874 2.3984096 -8.516702 7.182859 -4.2495713 -3.0907273 11.6892805 -5.870782 4.7198896 -15.924334 5.187946 -9.74489 -0.024012603 -3.8077912 6.358244 7.11027 2.587804 1.5812948 -5.5244613 3.9814591 -2.1453722 8.097647 -6.1012516 -9.462042 -11.943661 -4.9045568 -1.6805437 0.9192242 -4.6586747 -1.369042 7.061759 -4.423702 -0.21941902 -4.9446073 12.212438 9.846665 2.9987957 -0.73837656 2.2451222 4.5751476 -6.71533 11.956793 -0.55203843 -10.515247 -6.035901 5.7892947 -7.3098283 -5.071712 -3.8138638 1.6980349 4.036415 11.773313 -2.6346686 9.184456 -3.1797771 -6.401184 -2.2609355 0.34327137 2.748938 -1.6379198 14.299379 -0.1528227 4.5106816 7.270339 -6.209543 -9.579028 9.710956 -4.795058 3.0471182 8.258167 8.144753 0.6062638 -3.9159956 9.608331 8.849484 5.433343 2.0911863 4.303445 -1.5933715 2.6051443 0.85718197 0.9708203 3.5730355 3.3823512 1.8900361	(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoic acid is a hydroperoxy fatty acid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at position 14S. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a long-chain fatty acid and a lipid hydroperoxide. It is a conjugate acid of a (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoate.
92299	-0.86640006 0.71553457 -0.932694 -2.3296435 -3.2997534 -1.9832786 -1.7598664 1.894264 -4.3314238 3.408758 3.9005594 -2.572072 2.1750238 3.1778724 2.0150998 -2.9170015 3.7821221 -0.4347219 -6.1873026 2.0277817 -4.7512684 -1.1143212 0.35503283 -5.6681075 -2.7138562 -1.8638438 0.19735527 7.0901594 -1.9778063 -4.2917833 -0.21025078 -0.7032399 0.15902072 5.1091766 2.220173 4.1874723 2.864615 1.6172266 -0.87891597 1.8423041 -1.1314673 1.1058979 0.8786113 -4.3182178 -3.1060169 -1.4939661 6.2405534 -2.810686 -0.21322131 2.9092956 5.359147 -0.10219346 3.1521173 1.565207 0.18066588 1.8436451 0.93703693 -3.7464404 -2.1910295 -1.2038367 0.05667676 -2.5616138 1.9408829 5.8051248 -1.4633813 1.4289997 1.3691409 -0.189285 -0.11435302 1.6225678 -2.351321 4.247377 -5.1907616 1.9949627 -0.90795225 -0.10170522 -3.0220516 2.1741211 3.6035488 4.17476 0.4617275 1.3265606 1.1494323 2.4967864 0.05613035 -2.6496265 2.895177 -1.1057802 6.0986257 -1.1209106 -1.6667742 -3.486223 0.57453775 1.9799054 0.18072084 3.2463362 0.8606571 2.2171557 -1.5966274 0.7442575 -0.7847804 -1.5214581 0.28030932 -0.93425226 -0.1949802 0.29297388 -1.8181913 -0.8831017 0.74412644 3.6208944 -3.2882822 -5.1057563 -7.0674744 -3.4889574 -0.33576322 -0.5995084 2.1953633 2.6914065 -0.89994335 3.903703 -0.16577703 -0.117085084 -0.93239224 -0.20860343 2.469766 -6.520379 4.832061 4.9926906 1.2983537 3.166287 6.4504023 -2.468558 -6.64438 2.2170615 1.3630621 1.2949562 -2.223253 -0.5646589 3.1189303 1.3079996 -5.2293196 -0.32330644 -0.86385816 2.1017628 6.731941 -8.059634 -1.4954491 1.6422025 -4.4301105 1.6171203 3.5052743 -6.115617 -8.457984 4.070611 -0.82063335 -1.6298236 -0.69262135 0.4747606 2.5959733 -4.9885354 -0.76845217 0.54050577 -3.314651 -3.1663916 -0.108302355 -0.041709714 7.3699393 5.5072203 -2.5753245 -1.4489517 1.0563115 2.3955586 2.5061185 1.8428035 2.2531085 -5.082652 4.8799458 3.3523989 -6.73655 -2.167366 6.525714 -0.7818695 -2.5557723 1.2827158 2.2224865 0.4966548 -5.0424666 4.627574 -1.6322193 1.3225193 3.917382 0.5019655 0.29051206 -3.5434353 1.6388768 -1.3102871 1.7673943 -0.12527391 0.8134891 1.4853765 -0.22917768 -4.256301 1.4040112 1.8264856 -2.2249928 0.57853025 0.7264072 -0.97189254 3.0798855 1.4973757 1.1490252 3.567037 1.1566132 1.1862267 2.9693244 2.3744297 -2.927681 3.7131786 1.1432045 0.8081716 1.6571031 -4.6264615 -3.3963022 -1.2388871 -6.789621 0.42187124 3.411489 0.013729945 -0.13858339 -0.26499945 3.1864457 6.8785214 -0.24733278 -1.5265996 1.0553546 1.1728185 -1.5073829 -0.2968442 0.91488457 -1.2966933 -0.05662848 1.0511588 0.8884781 -0.8038253 -1.2483196 -0.42651817 1.7143835 -0.2238905 -4.9505124 0.9000928 1.6510671 4.79779 4.2599654 0.21934058 -3.3560162 -0.55164087 1.9268703 -2.0083165 0.9551984 -1.6325542 -0.16929814 0.9424367 -4.4360976 -0.0738238 -2.3156335 0.2221784 0.44797778 0.4766229 2.3287938 2.3879104 0.76023805 -3.1061246 1.3578339 4.591697 6.941449 -5.09297 -0.15776023 4.2630258 0.17208552 -1.6987517 -7.086487 -3.063441 -5.818814 4.5171723 3.5243752 -0.27323228 1.6466304 -0.8865552 3.8256376 1.4586807 4.6576986 1.5726788 5.732596 -4.437677 0.17227569 -5.743474 0.43890816 4.079764 0.73747385 1.3460613	Tebutam is a monocarboxylic acid amide that is propanamide substituted by a benzyl and an isopropyl group at the nitrogen atom and two methyl groups at position 2. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical.
128919	-0.56005466 8.011817 -2.8323238 -2.2829442 3.044286 -6.232127 -14.788826 3.3251803 -7.428277 6.951855 7.5844197 -7.030189 -0.6861015 13.99793 2.3275597 -0.3360678 8.246764 0.42718852 -8.969139 7.0324745 -11.710931 0.7579416 -0.83706915 -9.270033 -0.9051524 -0.2807943 -1.1531038 10.530437 -2.5011573 -3.6177487 -3.748863 1.0268471 3.782548 5.152274 -2.07441 3.5407236 9.186046 2.2812176 -3.3266134 -0.50745624 -6.2293572 0.46878207 6.902548 -3.6890404 -4.9838824 -4.5930347 11.708163 -7.9124136 -0.897649 0.5281336 7.8673234 3.2244434 5.4500875 -0.6481009 -5.9478054 1.7138239 -3.1285377 -7.890436 -6.7819815 -0.75919986 2.464888 -1.2698914 -1.9838506 2.6442258 0.83847797 2.3139436 -1.5493746 -0.81903076 1.003583 4.0218043 -1.7876656 4.4310145 0.5010522 1.3292985 -2.2431011 -3.2550836 -0.16362387 9.570334 10.627894 5.7908 6.15691 -4.0541177 2.8472347 -0.3148626 0.76134944 -4.667972 4.364479 -2.4007564 14.285964 -3.4964316 -4.6047506 -11.934891 -0.4962936 -0.5661043 -0.36173403 3.0889132 -0.68702024 -0.7399854 -9.375743 3.7969365 -2.8388588 -5.3851204 -3.4228697 -2.6392756 1.6131624 4.6881027 0.5514431 -3.8440282 1.8739219 4.4765816 -5.6440806 -3.699799 -3.7855437 -3.7021315 6.703846 -6.6248674 -0.085165694 0.65888053 2.05763 7.049481 3.1871777 -3.3055582 -8.020204 -1.497331 8.646632 -9.644068 7.462528 10.700378 1.8727285 4.6686068 8.172502 -1.0364524 -12.983837 3.3938 9.846844 6.57516 -2.5939288 -5.938404 0.08092913 5.0638704 -3.7614913 2.533825 4.1936193 8.578347 11.710857 -10.167644 -4.2150216 4.365609 -9.1093235 4.781296 9.799511 -10.951253 -10.903315 3.9792647 -4.722685 -1.3970617 3.6917481 3.5978296 1.7337515 -7.812927 0.27921176 -1.9049335 -7.181265 -3.729204 1.9123175 -4.104727 12.704984 0.994306 -2.6418867 -4.748747 -2.4569836 -2.9390442 10.066139 -1.1622982 7.894407 -7.549015 5.89982 -0.35893795 -8.917299 1.9102196 14.050874 2.1312363 -6.272119 -3.4884574 9.29907 1.1376009 -9.711761 4.404265 -1.4447443 3.0049338 15.162077 -1.4065726 0.012856681 -6.8228946 -6.381852 -2.6530273 3.241716 -0.38926724 -2.752142 2.6415184 4.708144 -10.481513 2.3621085 2.5206504 0.88757354 4.908314 -0.8891719 -4.7838783 8.138909 6.0134444 -2.0937293 8.294265 1.9016957 3.584771 8.337819 3.0448492 -4.3191466 3.1763105 -6.1562963 -4.2403207 7.575646 -12.944498 -9.707564 -9.140482 -9.105681 -1.3694279 6.606266 -2.3718677 3.1236465 -3.782935 3.563072 13.1387615 5.8585787 -4.472433 -2.1280465 2.8277347 -3.0011256 4.1184716 4.4901834 -2.185959 -0.20778087 -7.7484794 -6.034607 4.198516 -2.3680809 -3.0558784 7.6014338 3.188625 -9.393968 2.2812977 3.8180351 11.615643 10.991237 -2.4257097 -9.479384 1.912504 6.221497 -7.6858773 0.97813284 -9.517781 -3.8186226 -0.022549989 -8.099007 4.468409 -10.482528 -4.6373944 -2.753938 -0.96183956 2.1042497 6.9449353 3.2617328 -1.790193 1.9878554 10.804392 17.533293 -7.767008 2.3770576 5.4957814 -2.9502468 -3.3539305 -13.04499 -8.370244 -9.936345 8.02817 5.221659 -4.3666296 2.2711587 -5.5688868 4.2983017 1.8049401 2.8008447 4.166793 10.573861 -2.9306903 4.2812266 -8.800232 1.8068761 3.6599636 0.5592549 6.7007594	Xaliproden is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine which is substituted on the nitrogen by a 2-(2-naphthyl)ethyl group and at position 4 by a m-trifluoromethylphenyl group. It has a role as a serotonergic agonist. It is a tertiary amino compound, a tetrahydropyridine, a member of naphthalenes and a member of (trifluoromethyl)benzenes.
145944417	-2.758269 4.1832743 -3.3874822 -2.8723707 -2.6350267 -7.409182 -8.130277 3.2088966 2.344115 1.1145494 11.249006 -13.117403 0.032035545 20.592314 8.651992 -3.3227303 9.471743 -0.880347 -18.291819 7.0603323 -3.2967477 -7.8610215 2.3138032 -5.8792562 0.13296138 -0.6420916 -2.1477928 12.972746 -3.4258904 -5.1594057 0.51265013 -1.4696131 6.791193 6.9843025 2.1135912 7.6857257 -0.15604666 4.366272 1.7801768 -2.84011 0.99614155 2.1643512 -2.5939116 -12.985847 5.393262 -3.87901 11.337368 -6.631095 4.66389 8.166326 8.272441 -3.44315 4.516416 7.787692 -0.48457026 2.2447665 -6.955703 -8.431541 -4.727524 -1.970861 -3.8449805 -3.4581761 -4.350826 1.9863839 -1.2301474 -2.4943612 2.8172562 6.712336 0.39166114 4.376279 5.0667133 -3.6981432 -1.2765954 -0.53529006 -4.22032 -5.2604203 -9.70307 15.533889 12.91518 11.726231 0.0024824888 -7.3213944 1.5751383 0.8193708 1.7902483 -1.4721056 -2.844727 -3.9290497 12.629001 -5.7982283 -4.2464576 -5.203216 0.38904244 -1.5387337 3.2859254 3.7626452 3.477609 2.5214097 -3.1645622 0.8342658 -2.1351564 -13.455578 -9.577817 -2.513012 4.844216 2.6614416 1.4739783 -8.0075 4.8877554 -1.5304853 -6.580899 -0.058391765 -3.8193593 -1.1257203 10.035031 -4.069008 0.87531185 -2.952693 4.3051553 8.546882 8.947499 0.9916523 -5.691784 -4.9252214 9.327231 -10.981842 8.239312 5.3191814 -7.270614 4.361042 4.1775947 2.3395772 -11.556715 1.8826962 14.44621 8.18334 -0.83099455 -3.052708 5.733636 14.40053 -5.3012323 -4.8295016 -6.865166 6.5160565 12.9325695 -8.577854 -1.9045535 1.7849448 -7.8105803 -0.5011912 9.032233 -3.0671968 -21.013166 3.989079 -4.2326627 3.356406 8.118944 1.8742001 -0.71240985 -10.167326 -5.168169 1.4397268 -2.7205503 -5.0299497 14.045849 -5.6740737 11.055712 8.730245 -4.550765 -4.6987467 0.82303226 4.2511916 7.9708457 -3.7430155 1.8740852 -2.2355268 6.708807 3.6765752 -2.6275375 4.23775 5.564019 -1.5320599 -9.981446 -5.0687394 2.4799938 -3.3131444 -9.395302 7.170887 2.514454 2.6949775 3.5350542 -1.0889807 0.49303734 1.1309171 -8.034271 -2.3381882 2.623549 -5.9196005 -2.2642007 -2.1973662 1.4348652 -7.4351826 1.9325231 4.997177 -2.3039732 0.7784463 -2.235098 -3.8609335 6.3861656 3.2080946 -4.0535464 8.5817375 0.14424907 -0.5440175 4.3328557 0.24706694 0.6292833 9.286142 -1.6823645 -3.3120134 2.5971358 -11.018401 -7.8189178 -2.1945677 -7.425339 -3.6783788 12.081839 -5.680525 3.406973 -9.573729 7.180845 14.723361 3.8788466 -3.9792104 -4.6006384 -1.5112718 -2.775585 1.6549567 0.98522824 -3.662748 2.0087967 -8.577795 -7.9925513 -0.8015876 2.1404827 -2.3313057 6.2858686 1.4673855 -4.3942513 0.4559614 0.68503326 6.5728574 8.206967 -0.56121016 -5.3906584 -1.8201015 3.2733405 -5.673972 2.3732026 -10.698345 1.0086094 -7.371393 -5.935409 8.303831 -9.442934 2.181881 -3.0727782 -0.7748908 -0.87762064 7.0965652 5.8042426 -5.194426 1.3665324 12.994034 13.145387 -3.6091437 7.287347 7.281319 4.291288 -2.7123964 -14.877397 -8.324642 -9.548703 10.00734 8.655643 -6.915591 3.918111 0.7327721 10.7717085 2.0563216 0.04326404 1.9845258 10.802379 -5.59898 3.5523798 -5.499456 1.0242817 -0.75645137 1.7161412 7.2225375	Desertorin A(1-) is a phenolate anion that is the conjugate base of desertorin A, obtained by deprotonation of 7-hydroxy group of desertorin A. It is the major microspecies at pH 7.3. It is a conjugate base of a desertorin A.
91856335	-1.5673527 6.76233 3.248052 0.60338986 0.6488757 -16.659203 0.44489938 -1.0270283 9.434203 3.4935455 -1.5668329 -5.4654202 -8.881015 6.610271 3.745638 -1.8739834 4.1201262 -6.507534 -20.503036 9.4035015 -4.4153347 -11.745809 -8.724635 -3.8161387 -7.773824 2.9304173 0.6038239 4.0366607 1.3706875 -4.3024297 1.6582012 -0.85557175 3.2992697 7.838527 14.8641815 -0.76927364 -5.2447596 7.541721 1.463136 -0.12007804 -10.175194 2.4993904 -1.2827832 1.7134626 -2.7154002 0.81305194 -1.0001948 5.7512407 -1.068523 17.023598 4.745233 -2.6142666 7.172597 0.02220925 11.165715 0.90006316 -3.3860571 7.236538 -2.9043202 -2.2262957 2.4048216 -5.997996 0.85878104 4.379626 -4.536767 -1.0236169 2.4525223 4.3248215 -2.0989082 -6.6767697 0.9112508 5.2848616 -7.2170963 2.9733195 0.8226115 -5.6293426 -12.14983 9.974946 -1.5564116 1.7847718 -6.2723503 -6.1408105 -4.391534 2.3954618 3.9680104 -1.389394 7.942451 1.8106526 5.8505054 -3.4589996 -0.45201337 -1.061685 -0.8408066 1.6183724 -0.9905205 -4.220965 6.3187613 3.2542021 -0.17320588 -2.5541167 8.104161 -0.16946049 -10.89847 0.2261209 8.295123 3.5977666 0.38942236 2.651426 1.576436 2.7999153 -5.4937944 4.8586216 4.4871855 -2.5055804 12.968983 -8.294929 -3.1478982 3.514065 8.177868 6.564276 7.892869 2.0097482 -11.281427 -2.3334928 3.6852138 -15.1432085 12.495017 5.914316 -10.827093 6.0250344 0.18529835 2.7864952 -8.626762 11.990785 18.307833 3.3463964 5.451117 -2.448383 11.239508 10.434641 -6.932269 0.3947032 3.9099433 2.9203448 18.124779 -4.375759 -7.666296 13.490952 -10.567868 2.8849692 8.396099 3.121388 -7.0062385 2.75906 -1.0396967 6.0092816 15.124228 7.7518554 14.797099 -3.9026418 -13.446123 0.67385375 -6.3178306 -0.6101816 4.689912 -2.2494502 23.470568 5.4229984 -6.5192986 -0.34548742 5.922761 8.547548 6.732609 -3.177776 -2.2798693 1.4522161 9.595333 8.672681 -1.8653163 -1.264837 -9.419427 1.5468898 -7.995652 -0.97739404 1.7733442 -3.3201334 4.225672 -8.168822 3.0939918 -1.2901068 5.305127 4.503585 1.3433046 5.72405 -0.49863997 7.2574887 0.9114349 0.8722531 1.527131 1.3820926 0.99572116 -1.3408556 5.1140757 10.157152 4.854509 -1.1055123 -3.0729928 0.6711757 -0.26586935 6.668726 1.903261 -0.92502797 -6.733755 -3.1105924 -4.1687517 6.6251802 -1.242879 1.200833 3.8501215 -5.825486 -2.2429214 -2.7579846 0.60130477 8.161207 -3.1144314 -8.777277 -8.908926 0.5446725 4.104355 3.217261 0.18476675 2.0236704 2.8249953 2.7962842 -2.466395 0.9399461 9.726334 -0.17900094 -10.311485 -4.7201443 -3.7920306 -3.0326006 -1.4468923 -0.56333125 6.6411347 2.5306194 0.7310642 -5.607981 -1.3967601 -1.4688714 2.7904348 2.5590684 -5.883625 5.4260106 6.633368 7.792779 -0.033929087 -12.717703 -5.310116 2.8800356 -6.571696 -4.5957575 2.4318762 -0.401516 2.1101112 -4.067006 7.3477526 3.9454372 7.4669123 -0.7553506 0.46037543 0.98830575 0.24375945 -0.090657204 12.285839 12.413216 -0.19435392 -5.5927515 5.352453 5.1262097 1.8390528 -3.6787927 1.6784817 -0.63562995 7.716074 -7.612946 -5.2539263 -3.1921442 9.813457 3.2983558 3.0774767 -5.119293 13.933441 -0.9392376 3.6949189 -11.163456 -0.8716252 -2.7295299 6.2655945 3.3135245	Alpha-D-GlcpN-(1->1)-alpha-D-Galp is a glycosyl glycoside consisting of alpha-D-glucosamine and alpha-D-galactopyranose residues joined by a (1->1) glycosidic bond. It is a glycosyl glycoside derivative and a primary amino compound. It derives from an alpha-D-glucosamine and an alpha-D-galactose.
135926624	0.76900065 13.761519 -0.2269027 -0.3305266 2.8609178 -17.886217 -0.17607456 8.412748 10.0423565 2.9478703 6.354857 -11.495167 -3.4594142 12.619649 2.4493327 -2.8360512 3.0629897 -2.209486 -23.954857 10.517866 -10.752163 -10.663674 -12.65473 -5.8915925 -10.729164 0.76246417 -1.8524132 8.986952 -0.9054307 -8.072216 1.2273655 0.90642446 4.134529 8.548107 14.8190565 3.247442 1.0143085 7.8870854 1.6830615 -3.4430966 -6.2328844 4.3058076 -5.1258273 -5.851209 -10.0757065 0.10937331 3.920235 2.1241825 1.0313134 6.337975 11.93192 -3.2364001 4.767766 6.687134 10.554722 -4.026818 -1.0206957 -1.7668159 -7.41752 -6.3926125 0.5835829 -4.4623704 6.558966 8.266095 -7.1595855 1.6221961 3.3005927 4.432923 3.2583742 0.388259 1.8864813 4.6575427 -13.394745 2.4087603 -1.5993613 0.18343307 -12.414962 10.081945 3.501471 6.1284513 -4.1962113 -7.560992 0.09025384 5.092714 -1.6184804 -1.8562611 8.481723 5.3018136 8.361561 -7.063893 -4.0522647 -3.7533777 3.0990968 1.2357773 -5.1684356 1.0488852 8.282147 -1.7109029 1.5601414 -0.7407352 5.3423324 2.2986407 -11.494337 -0.7699177 4.012407 -2.0846958 3.5188568 0.20012145 1.7867126 10.033536 -8.706781 -3.1309328 -3.607269 -2.5331285 12.434691 -3.1513753 -0.30155534 1.1008102 10.437346 7.542718 10.405006 -0.22735506 -19.62711 -1.8219632 7.441121 -12.128813 20.297358 8.540653 -4.0118737 10.5367155 5.6174088 2.7690659 -14.045851 11.829972 21.259792 2.0033329 7.4868264 0.0638643 16.41218 12.3874655 -0.05559246 -3.8360038 1.9419256 8.651522 18.284817 -7.9934216 -4.997949 17.283407 -13.5506935 1.6292921 10.715372 1.7848709 -20.330614 0.94880176 -1.9220096 4.2341604 16.188396 10.580362 11.672207 -7.775307 -7.0481677 -0.33410704 -16.000109 -4.356682 3.4211082 -10.226179 24.217482 6.5804586 -7.222832 -2.8965552 4.5102897 4.004396 10.592114 -5.978871 0.4899542 -3.6557946 13.149266 4.1641436 3.7165856 2.23666 -3.506082 -1.2833824 -3.8931625 -2.7197921 9.568742 -2.5661771 0.2672859 -2.9170961 2.0800939 -5.265895 12.257229 5.249267 2.848252 -2.778862 -4.081296 4.860838 1.3158442 -4.550806 -3.479815 -1.7270479 -3.1671622 -5.229357 7.6203523 11.100195 5.0633874 4.3115616 1.659948 -4.8815093 7.4548054 8.372547 3.9016485 2.7835977 -2.7392688 6.4586067 0.2635206 7.9493213 0.36419943 6.6434803 5.831384 -2.6102161 -3.815373 -13.3687725 -5.4228477 4.1081643 -8.369502 -9.012943 -4.646958 -3.2436008 3.1512237 -2.774592 -0.40879002 7.9911003 -2.0237026 0.17761864 -2.715635 -0.5151839 10.326183 -1.7388945 -3.126842 -3.4863544 1.3117855 -4.763665 -3.8193374 -2.1028755 6.7787256 -2.3281949 0.74306035 -5.10917 -0.89815205 -2.4496071 7.2280407 4.5528865 2.5178359 3.0191774 0.616048 8.155354 -1.0582126 -14.065111 -3.195463 0.4796321 -4.0856667 -4.098721 -2.4045734 2.3936126 1.4324762 -2.2851732 4.618502 1.5585506 2.2132401 -2.0414732 1.8596506 4.502029 5.3094015 -3.361728 15.141664 5.750285 2.4598317 -8.199363 0.16278338 1.9491408 2.047637 -7.024237 -3.5485227 0.920635 6.2253494 -8.926951 -1.7679609 -5.1106224 4.75192 -3.92136 4.3480315 -5.3622317 11.30128 -7.0466595 0.7554597 -8.597547 -5.2583866 1.4741925 2.436604 4.2503085	L-lactyl-2-diphospho-5'-guanosine is the product from the formal condensation of the alcohol group of L-lactic acid with the terminal phosphate group of guanosine 5'-diphosphate. It is a carboxyalkyl phosphate and a member of guanosines. It is a conjugate acid of a L-lactyl-2-diphospho-5'-guanosine(3-).
5379265	-5.384843 1.2938464 -0.588855 -1.8179408 -0.66614634 -8.604145 -7.700926 -0.015598416 0.21263225 0.8868166 10.843566 -11.446223 0.054952573 17.305944 9.593245 -0.56315434 6.080998 -0.0827848 -14.527362 8.1939 -2.8052168 -5.0487065 2.3930206 -5.956537 0.45322508 -0.5741693 -3.2898183 9.65079 -3.131494 -2.1584156 1.9133852 -1.7854223 5.633527 5.796963 0.7392788 5.1516175 -0.39169934 2.5042875 2.678431 -3.2845788 -0.5647799 3.2941687 -3.6533303 -9.128408 5.574006 -5.818054 9.504423 -7.0087495 4.455245 8.338524 7.3365316 -3.152431 3.5355752 5.0556736 -0.42165554 3.1726193 -6.544569 -4.503219 -4.8757863 -2.4957948 -5.1766405 -3.8732142 -4.3054194 3.990853 0.94667864 -4.4765677 1.8895789 1.9375194 -0.0721665 5.502313 4.4925675 -1.6784285 -0.878036 2.0993059 -3.460392 -4.0879645 -10.049449 14.238505 8.925518 9.304276 -0.39977366 -5.6510096 -0.2881198 0.3876607 2.848828 -1.189013 -2.9264202 -4.469875 13.452147 -4.511036 -3.3303416 -6.9645915 1.0386267 -1.0619789 4.288695 1.6561496 2.6812367 1.0314109 -2.321012 -0.03812079 -0.44869715 -9.745727 -7.764947 -2.9624128 4.138283 3.5731273 0.39700004 -8.417964 3.4250016 0.52681184 -5.494802 -1.7702638 -4.3913746 -0.28767186 8.874513 -3.5165105 0.8340823 -1.810181 3.126877 6.2130733 6.5859947 0.4584106 -3.9085202 -2.2985537 9.101701 -9.376425 6.8593307 5.888105 -7.721933 2.2447696 2.8431811 1.7357519 -9.509193 1.2582049 12.397352 6.8100724 -1.5304102 -2.4545288 4.1520605 9.582172 -5.4534144 -3.3451047 -4.0611987 4.831304 11.735327 -7.9942513 -1.431075 -0.18962985 -6.128068 1.3727719 9.233899 -2.7890613 -16.263912 3.8400772 -4.9066563 5.1552267 7.0308576 0.56910723 1.5041633 -9.492251 -5.5669 0.6035483 -2.1231134 -3.2420948 13.626854 -4.5984783 10.985349 7.361942 -3.2528949 -4.0519233 2.3830554 3.6917062 6.297196 -2.7766962 3.280379 -1.5631428 5.455765 3.2032053 -4.8722634 2.6933143 4.5262218 -1.4014394 -8.88756 -4.380899 4.842906 -3.6054084 -7.593128 5.036511 0.79661775 2.8428626 3.344595 -2.5005307 1.6267147 0.2946904 -6.783294 -0.90536743 3.1176062 -4.12832 -1.3482159 -2.3535147 3.0126994 -6.511025 2.6131303 3.3252826 -1.3392146 -0.5306062 -2.8771436 -1.5151134 4.1738553 3.2658668 -3.4931026 6.2581234 0.14779066 -0.8342925 4.640513 1.8745035 -0.64809215 7.670129 -1.0531788 -3.0568368 3.6609097 -9.710802 -6.1601977 -2.2154949 -6.861524 -2.469791 9.673859 -3.8880122 1.4387561 -6.4418435 4.4113574 11.983322 1.9794073 -4.290482 -3.5617764 0.32586527 -2.318911 1.5671829 -0.8128709 -2.4784696 0.64486516 -6.2101297 -5.2601557 -1.1448761 2.1742182 -1.8681681 5.170507 -1.0638976 -3.254561 0.93857884 -0.5965739 6.1010737 7.031952 0.29485378 -4.212376 -1.1728837 1.8753816 -5.9508333 1.8085692 -7.71456 -0.98715997 -6.4331813 -6.002216 6.2866206 -8.147558 0.042701542 -3.0317955 0.8459079 0.03105665 6.3285913 4.2863483 -5.507286 0.46999532 11.676082 11.378143 -2.6790318 5.7810316 5.9950113 4.026651 -1.7208382 -11.0396185 -7.253695 -8.314365 8.304254 8.109855 -4.6752157 5.257759 0.23441085 8.145313 0.9142046 0.54765487 1.1705791 8.664609 -3.9388032 3.7005284 -3.8002095 -0.05863274 -3.052241 2.151197 6.659428	3',4',5'-O-trimethyltricetin is a trimethoxyflavone that is the 3',4',5'-tri-O-methyl ether of tricetin. It is a trimethoxyflavone, a dihydroxyflavone and a 3',5'-dimethoxyflavone. It derives from a tricetin. It is a conjugate acid of a 3',4',5'-O-trimethyltricetin(1-).
543820	1.5824515 1.2895567 0.31726253 -3.969049 -0.71901447 -0.102975726 -1.8824329 2.7540488 -3.6306982 3.313268 2.3223543 -4.3088603 1.7377847 1.3984828 -0.7816281 -1.8110318 1.2231339 -0.1098133 -2.9664807 0.2344614 -3.5157828 -0.96484303 -1.3839904 -4.972766 -2.302708 0.8021054 0.5453066 5.087678 -2.9104853 -2.6931262 0.18422493 -1.7172601 -2.0172107 3.041626 4.417432 2.1542401 -1.6416062 4.356736 -1.8706598 2.4975023 0.25432926 -4.339004 0.16909441 -0.9362366 -3.5554428 -0.40611118 -0.72599304 0.8612755 -0.078848824 3.183401 2.3431537 0.2191786 2.419303 2.7905102 1.0666953 -1.6003501 0.8793489 0.5429801 0.40207005 -1.1944295 -0.8749548 -4.474269 0.9668947 7.457815 2.3483741 1.3346591 0.47499293 -1.7326475 2.4229043 -1.1583599 0.42427802 -0.3834533 -2.9211316 1.79856 -1.0469129 0.5848362 -1.7384306 4.013764 1.7876549 1.7382128 -3.1177197 1.0708483 0.5032373 3.8476927 0.8895007 -0.866672 1.2718554 0.27438867 6.119235 -1.9565724 -0.055102855 3.2363598 1.9570984 -0.40840912 0.2850476 0.46229935 -0.22936574 -0.19658802 1.748171 2.605253 1.9002868 1.8851972 -2.2623465 -0.40011063 -3.8688858 2.6156392 -0.10358083 0.35831472 0.7367107 3.4620662 -2.1489282 -0.08664283 -4.8281856 -0.7830817 -1.7699664 -0.64666224 -1.5230054 1.3473574 3.1188865 4.2666664 4.128434 1.9442644 -1.2323489 0.15340617 0.6838796 -5.4191566 2.3815796 3.6974978 -0.8266035 0.9570154 4.72571 -3.780558 -3.577055 1.7980769 2.0415735 -1.599271 0.4925758 1.2983042 6.3352704 -0.11901148 -3.4416327 0.3396781 0.010757182 2.075637 3.2951152 -6.254421 -1.7252336 3.4274533 -4.3314185 1.3943844 -1.4578588 -0.5239217 -4.80611 3.3932748 0.771084 -0.9118864 0.64199185 5.064812 5.885955 -0.38235587 -3.440101 1.8511454 -1.6921481 -3.7836676 1.5002327 0.7116543 1.4493079 3.5586703 -1.6367595 2.345609 1.0438621 4.110055 -2.133504 0.087209314 -1.3550247 -1.2413257 5.6766443 2.2456026 -4.3403287 -5.159123 1.5570858 0.9266696 -0.5020476 1.0640032 4.6996927 1.416783 -2.493161 0.31374082 2.0132627 3.4674013 1.5218041 5.821745 -1.8457627 -1.3175596 0.23215052 0.9048914 1.4378866 1.9693185 2.7985988 1.4971592 -1.9481398 -0.018255588 2.262761 2.0492444 -0.92517 -2.99724 0.4179926 -1.3228575 0.7514411 0.8213019 -1.8613938 0.44599578 0.51976264 -3.7180176 0.028474659 -1.0362628 -1.0873158 -1.7369509 3.4967146 -1.2372537 -1.5154496 3.4734044 -2.0182788 2.75709 -8.318712 1.740356 -2.68175 0.20944189 -2.5168204 2.3266635 0.48973975 -0.37707314 -0.019776225 -3.2583551 2.583465 -0.028460987 4.3409915 -0.7262277 -1.4354141 -1.224584 -0.93024194 0.28808808 3.1116426 -1.7093023 1.0178956 1.7429395 0.15316027 -1.5939761 -2.2207885 2.4895763 1.8950267 0.3807029 0.5299709 0.7624311 1.5098281 -1.7838573 3.015977 -2.518534 -2.1614754 -0.98066676 1.0224059 -0.8431309 -2.1788654 -2.5841637 1.6596808 1.8065013 1.960908 -1.4131039 3.3119874 -0.15930294 -2.048616 -2.946644 0.2382164 0.8511903 0.9787305 1.693497 0.44861 2.152264 3.2044084 -2.5587964 -4.766552 0.032982394 -2.3476324 0.6195419 3.3401928 0.608395 -1.0950824 -2.1296613 2.8204412 2.6525047 3.3177888 2.1078222 3.6794722 -0.59743637 0.27960184 -3.499642 1.4691457 0.71016407 -0.011814453 2.6098406	5-methyldec-1-ene is an alkene that is dec-1-ene substituted by a methyl group at position 5. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
23557187	4.0345483 9.0744505 3.1457288 -8.07382 5.0125413 -9.640543 -3.3938637 8.659766 -5.4695387 5.927552 11.453881 -10.117721 2.7297928 0.7306179 -1.2117351 -7.60853 -0.782071 7.556223 -17.851536 1.3269047 -7.5655785 -7.7764215 -1.7311845 -13.831669 -7.9317183 9.405455 -0.49104637 14.8766775 -8.545562 -11.116114 -0.4613593 -8.103034 -2.941868 8.014689 12.3215275 9.657135 -4.854841 21.225458 -1.6458848 8.846541 -5.334258 -9.453116 -3.38136 -6.361179 -16.392225 2.1528647 1.4704752 2.400667 -1.6208369 5.507273 13.446467 2.0892606 10.2963505 4.5612416 10.339392 -10.186668 0.971177 -2.8380086 -3.3738766 -6.0647397 -1.1653821 -14.036899 3.8283117 16.109087 4.6099687 3.4176774 1.9198537 -2.771049 9.238415 -4.388296 -0.04187472 2.0718684 -9.143878 9.19294 -2.3154345 2.3504884 -8.408471 8.069193 2.7761369 6.486758 -8.824749 -3.2304378 -0.81816304 7.53884 1.7103465 -0.66676205 7.5751023 7.034162 17.083544 -7.171078 0.23821284 7.928337 9.557197 -1.6515325 -3.238846 0.4071932 7.922516 -1.8270156 9.021584 8.165321 8.746629 6.4216475 -5.864306 -1.8293322 -15.822747 4.0312557 2.2850413 -4.362301 6.4573684 15.424638 -9.487882 3.0260093 -14.741614 -1.666052 5.387025 5.7272263 -3.0170841 4.5268817 7.687352 10.901919 17.452557 2.7015784 -11.04744 -0.8210768 6.063627 -27.337418 16.113966 18.738766 2.12085 12.455873 15.382907 -8.928468 -8.030469 7.4756637 11.37034 -0.14645176 7.1225653 3.8994794 21.368593 3.059357 -8.807542 1.697551 -0.47002715 6.9374666 18.536755 -21.03742 -3.2436028 18.0387 -13.340217 1.6734476 7.005389 1.1681175 -15.025539 1.7901253 -6.7674117 7.206718 8.731914 16.251553 23.40223 -2.9919045 -15.230048 6.963109 -10.11613 -10.943744 12.178793 -2.2413895 9.396264 14.558142 -9.307013 10.650752 10.716707 15.794711 -0.4456071 2.4801981 -3.4330616 -2.22978 24.18477 7.342703 -13.7040825 -17.359005 2.6622155 2.4696164 -8.518286 -2.6192403 9.788253 5.580599 -5.6449103 3.3365974 5.3465095 9.705287 7.4915013 21.232367 -1.1049203 -2.351195 -1.3857105 0.28060657 3.0506654 9.728561 4.2907276 2.6889048 -13.027789 -2.910071 5.5760326 5.75495 5.6706934 -5.2256727 1.5495927 0.9415794 3.073313 4.7898703 -6.9650187 -1.9169036 4.702451 -11.5125065 -2.5910292 0.21102521 -7.0808053 0.550671 16.451828 -3.4799333 -5.0424333 9.02118 -8.942748 6.038274 -23.25842 0.072206035 -7.936611 0.8873629 -6.5078964 7.6700244 4.185251 6.0018773 -7.729765 -9.355026 4.1989875 1.5715955 17.680744 -2.2138155 -8.479169 -0.45717996 -0.77381265 -1.1682465 5.1734805 -6.2550044 6.10888 2.6169715 1.5843425 -1.0842857 -3.3298721 9.863864 6.700921 2.2156053 0.8552133 0.9745294 2.1786857 -2.655834 8.087643 -11.30332 -7.471784 -5.8780355 5.106502 -8.806689 -0.20204449 -8.790539 12.195459 -0.41519475 1.3004944 -7.5466366 10.310342 -5.469084 -7.8726983 -2.62419 6.32547 2.7096872 6.37836 16.782566 -4.3863835 -9.527004 8.867592 -5.3362875 -4.4709177 -3.3426197 -7.3396235 -2.157373 12.208187 4.084355 4.8909893 -4.824803 8.049189 5.0990925 13.724948 4.541756 9.701937 -3.5834668 7.9918127 -10.490476 1.2737237 3.6088762 6.981944 8.655573	1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and 5-oxovaleryl groups at the 1- and 2-positions respectively; major species at pH 7.3. It has a role as an apoptosis inducer. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an aldehyde. It is a conjugate base of a 1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine(1+).
15842092	0.50003684 4.48374 -1.9093455 -3.8918269 -1.8613507 -2.8465903 -3.8802726 2.248848 -3.7692852 2.8547869 4.759906 -5.8493795 2.726341 4.934935 1.4429883 -3.6786315 1.7638663 -0.524268 -8.606379 4.134072 -3.3705273 -3.3433917 -0.819703 -5.5135593 -1.5808595 0.23066145 0.13981107 6.534394 -2.222425 -7.000063 0.45030767 -1.2055954 -0.86331975 5.85457 2.1193857 5.0177097 -0.117492735 5.846925 -0.66895217 2.2497573 -1.969077 1.9459237 1.234966 -5.048891 -2.871738 -0.71877944 4.1934595 -2.581372 -0.018448934 3.3915935 5.8766527 -0.9230528 2.8069026 3.8870559 1.2947268 -0.38077748 0.7351609 -3.9079404 -3.3012843 -1.583655 -1.862808 -3.1207998 1.2957786 5.777071 -2.82869 2.1977208 1.1918234 -0.12966773 0.5508009 2.3376184 0.345134 2.2454934 -4.783008 -0.6003697 -2.4567559 -1.1804131 -3.795241 3.3516586 5.4201584 6.521215 -0.45638955 -1.4627955 0.5924439 2.2785308 0.69625115 -2.1255782 1.3579789 1.219816 6.9578466 -1.6470779 -2.42534 -0.046021074 0.6074233 1.6029601 -0.14671622 3.7887337 1.4248364 0.3281911 -1.2652668 0.048879847 -0.30721754 -4.5574536 -4.4409986 -1.7806724 -0.8249729 0.3473572 -0.004891753 -4.3793664 -0.9004316 3.0395107 -1.6827203 -3.107761 -6.701849 -2.5219572 1.9417968 -0.6508844 3.425239 4.3611703 -0.8108271 4.27161 2.4798174 0.064534314 -2.8729794 -0.9933493 3.887607 -7.4261627 6.8574786 4.091767 0.8433844 3.7730913 8.162556 -0.6111196 -8.312643 4.654964 5.290099 2.3337286 -0.42201215 -0.27857536 6.7824154 3.8144507 -3.904019 0.24210416 -4.265226 0.7180914 6.851802 -8.945794 -1.2653451 3.0775943 -3.991787 1.7387496 2.91148 -3.046463 -8.9913225 2.0481906 -0.4295749 -1.4013591 4.213239 2.5363107 3.763442 -4.667433 -5.1592183 -0.14933312 -4.622282 -3.585839 2.9142537 -3.0757997 8.192127 6.723462 -4.604655 1.1155894 1.8624507 2.615239 4.735509 1.699509 0.4418094 -3.224662 6.733613 5.016112 -5.055034 -3.5413675 5.3176575 0.72592276 -3.9330513 0.37454492 3.1353753 0.38978663 -6.1203327 5.4290957 -0.84504426 1.724448 4.077378 2.5890672 0.06057009 -2.3698835 -0.80875355 -3.1348124 1.6893027 0.88869655 0.41598868 0.38683343 -1.80913 -4.2499647 0.75000226 3.4846122 -0.5472581 0.065401874 1.9762063 0.09983702 3.7893054 3.6532652 -1.0174649 3.5698657 2.9698553 0.6359867 3.4265244 1.104927 -3.378423 2.7155964 2.2805727 -1.5588877 -0.23840567 -2.249432 -5.767659 1.471822 -8.309678 0.23354964 4.0982585 0.27922297 -0.60396993 -1.3210359 4.244548 6.9448576 -2.2182236 -4.3991413 1.1252725 1.8066025 0.20242986 -0.36309326 -1.3110764 -0.28926012 0.6005657 0.0031187236 -0.47460753 -0.2965361 -0.88559633 -3.3809338 2.10626 0.7927516 -4.0646367 1.2233322 1.6944433 2.2969797 2.6415083 -0.63096964 -2.2947917 -1.6865342 2.6116035 -2.0776916 0.88462317 -4.009818 1.3930731 -2.7207925 -3.3376122 0.9372485 -1.7091473 1.1715173 0.21519762 -0.4165999 1.0287255 1.4815725 0.30854923 -1.6955314 2.155766 3.9538095 7.035396 -3.825982 0.49065757 1.5821477 1.199964 -1.5140512 -5.9824724 -3.0177782 -2.894175 4.416445 3.682002 -0.98332936 4.421404 0.084992915 3.050376 0.18634003 4.510341 0.5543051 6.1064467 -4.812249 0.5868441 -5.409883 0.25067982 2.4525244 2.0292723 4.2396665	[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino](oxo)acetic acid is a monocarboxylic acid that is oxoacetic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at position 2. It is an aromatic amide, an ether and a monocarboxylic acid.
77553	-1.321204 2.5796425 -1.5906682 -2.1571498 -1.0127814 -4.8029356 -4.2887726 3.1717503 -0.78606623 1.587769 4.2050033 -4.680744 -0.31640106 4.9107323 2.93138 -2.725177 2.6711555 -0.049388126 -6.6390886 1.8968412 -2.580438 -2.7431154 -0.26454824 -3.3190765 1.0648906 -1.4122267 -0.8328235 4.502287 -1.5489922 -3.77606 -1.1618323 -1.9586722 2.307663 1.9361156 0.3674279 3.3247936 1.5872604 1.7318528 1.0598775 0.5820068 -0.9615898 2.2231538 0.5429029 -4.241244 -0.7152591 -0.9331195 4.487663 -1.8396103 -0.53446835 2.9283416 4.8968453 -0.45139575 1.8145013 3.1729512 -0.96813977 -0.3775965 -2.8096173 -3.9793913 -2.705391 0.15198945 -0.45710698 -0.29276308 -0.640153 0.9889566 -2.3006842 2.0020373 0.78439444 1.6846942 0.0078962315 2.070178 1.0140625 0.6107148 -2.006226 0.53954947 -1.4433122 -1.5312676 -4.1683545 4.7815824 4.2017536 4.8882937 0.3958992 -2.7041652 1.2349085 0.893785 -0.3156258 -0.9581385 0.14271909 -1.4754468 4.4381194 -1.6816756 -1.0065001 -3.7104664 -0.559775 0.9981603 -0.13483912 0.20422588 1.0659178 0.03944969 -3.618982 -0.65125316 -2.4999456 -3.4203742 -3.3297312 -1.5509275 2.0247307 0.98965925 0.40042138 -3.5629935 1.7522731 -0.21577814 -2.1589422 -1.4302142 -2.703644 -0.81519526 4.2987523 -2.0680575 1.509648 0.7454947 1.5580755 4.9166923 1.3593975 -0.4297349 -2.4613688 -1.9688497 4.3896623 -4.314569 3.4837515 3.812438 -0.83394223 1.2920359 3.4542508 1.3399024 -5.1009345 2.2376764 5.4598722 2.3537035 -1.4787204 -2.9805982 1.3808665 5.5476065 -1.1282073 -1.8033919 -1.428247 4.0751414 6.6090198 -3.8682642 -0.38694757 1.0385343 -4.02771 -0.77910465 4.874215 -2.6854005 -8.4518175 1.6974053 -0.99218965 -0.92431563 2.185058 -0.4327705 0.8481166 -5.5290976 -1.4482424 -0.13541403 -1.8493011 -2.605033 5.0229235 -2.1376872 6.1377683 3.247891 -3.4710858 -2.3310163 0.4496528 0.9854387 4.0414395 -0.23685221 1.2601633 -1.672962 3.76537 0.868705 -3.0852673 0.19443543 4.342764 -0.78659993 -5.1108704 -0.7634836 1.5367365 0.73731166 -5.331195 2.7671564 -0.89874125 -0.36336294 4.583027 -1.0490748 0.09570539 -0.7240561 -3.353797 -1.9877188 2.8013546 0.08779723 -1.5842959 -0.84019107 -0.6563193 -5.445572 0.0011299103 3.3009257 -0.7516633 0.5772113 1.202102 -1.8975003 4.0414705 2.2112787 -1.4139044 4.0321994 1.2103472 0.686796 3.3629007 1.4765733 -1.1868669 2.195097 -1.3441212 -1.6706808 0.9803931 -3.9347765 -5.022017 -2.4102917 -3.9940345 0.9255979 4.8499484 -1.2083752 1.2947634 -2.595353 2.244368 6.5373025 1.2126489 -1.6014764 -1.9101774 -0.235147 -1.5057496 0.4180646 0.02047947 -1.4286946 0.40725464 -3.312625 -3.5763583 0.06871638 -0.56280583 -2.0671175 3.16939 0.87325543 -3.9667244 0.9353603 1.8792801 3.3450239 2.8965983 -1.0996822 -3.222751 0.06646189 2.6367495 -1.7369909 1.1047593 -5.3304615 -0.31272626 -2.899742 -3.0757873 3.3040023 -4.567976 0.08057056 -1.7976054 0.8082031 0.87850904 2.9384286 2.6113112 -2.2526958 1.4054129 6.5611672 6.0854406 -2.0730588 1.9550993 3.9533436 -0.004660994 -0.6416164 -6.097777 -3.3175297 -2.4907928 4.5944076 1.9735969 -1.8570496 2.312473 -0.107939005 4.036217 0.40633333 2.0909934 0.57648253 3.976182 -1.9041896 1.527308 -3.1589646 1.136281 -0.2072416 0.58927304 3.005833	3-acetylcoumarin is a member of the class of coumarins that is coumarin in which the hydrogen at position 3 is replaced by an acetyl group.
76963225	-1.0891447 4.8324957 -2.2631378 -4.292008 -3.0901146 -2.1323633 -5.5759997 2.1600034 1.8480427 0.97830063 4.638038 -6.4801435 1.4267772 8.91427 1.7973667 -3.072128 2.127638 0.34088203 -8.937731 2.521716 -4.739258 -4.927806 -1.7790433 -3.483187 -4.9682703 -1.2517617 -1.2496371 6.6037636 -3.1917617 -6.557413 0.85169804 -2.741398 0.5827462 6.394023 4.25091 4.8576326 0.8041451 2.2386055 -2.1074896 1.0682971 -1.7229707 1.6867222 0.98459345 -6.633855 -3.3652072 -2.884562 5.291612 -0.8042481 -0.7344564 2.1679971 7.7502446 -2.552741 3.774725 5.4925275 -0.33138976 0.3687624 1.926111 -3.5263572 -3.4180317 -1.3706586 -0.21617776 -4.184825 -1.6741352 5.087832 -3.8445718 -0.5847676 3.1516762 4.9560733 -0.6266703 1.7115964 -2.9311888 2.144583 -6.392896 -4.2944155 -3.0666642 -0.14137675 -4.1208944 5.390062 5.4149237 9.600502 1.4958707 -1.758651 1.4220078 4.247932 -0.42666304 -0.24047565 1.302511 0.4811071 7.2700796 -2.8475983 -5.5956726 -2.1059487 -0.9126108 -0.053351924 -0.6593817 5.4405446 3.1052277 2.908277 -4.075219 -0.04233052 -1.0712297 -6.5982323 -3.8722072 -1.752113 2.9479022 -1.0526891 2.129976 -5.078698 -2.8886082 4.9564056 -2.1857038 -3.5579133 -5.7998476 -2.7521207 5.369882 -0.020685397 3.1604936 -0.7317499 3.5499794 5.42625 4.9599867 -2.8692448 -7.3898497 -0.74903584 6.470864 -7.3048115 10.308414 3.1124313 2.9335003 2.6997168 6.6038837 -1.0098157 -7.7187505 2.8321633 8.091926 3.6598494 0.61173046 -0.3624131 8.020175 7.9900723 -3.175817 -1.1006856 -5.646628 1.5379467 5.102034 -8.168732 -3.6646903 3.1852746 -4.710666 0.07835896 2.243723 -0.6717434 -12.814493 1.2140698 1.0671234 -3.22521 5.7068653 2.870748 2.7234533 -6.906641 -1.413796 0.7567693 -5.6417875 -2.0108917 1.4353203 -5.964314 9.091722 3.1485252 -4.0490265 -1.9418428 0.42096162 0.8817805 4.8891745 -0.60414785 0.118576765 -5.3202953 2.3653564 4.2253733 -0.64191103 -0.44316173 3.1619499 -1.2554203 -2.1174703 -2.006993 4.4185557 -3.2066453 -6.4628553 9.235325 0.4162081 1.9514446 8.7044 3.5817592 -1.0265718 -4.1026363 -1.041852 -3.590627 2.1000967 -1.5263795 0.40496802 -0.7620347 -0.8673653 -3.1885703 1.4062793 7.3588915 -3.38961 3.7078495 4.300183 -2.3668256 6.240256 4.5303073 0.4410212 4.1010528 2.3209157 2.6493893 5.0477138 1.5423425 -2.462041 4.6754827 -0.013311267 1.1791615 3.3449607 -10.969085 -6.557458 -1.1574609 -8.482823 -2.3030777 5.8022146 -2.7579675 0.30987868 -3.6737432 0.2609827 8.336471 -0.43448323 -4.873359 2.6472776 0.8959132 3.029405 -0.31684157 3.6294315 -0.744052 0.6888323 -1.8475412 -3.450849 0.99907434 1.287775 -3.8264012 4.7120223 4.005076 -2.6481814 -2.382808 4.597143 1.812156 2.0140753 -2.0734365 -4.152765 2.038952 2.5218372 -3.6622438 3.0423777 -4.17693 -0.4782046 -2.061784 -6.412572 3.743496 -3.3509712 -0.15229568 -0.7131587 1.2640047 1.8059682 1.6222508 3.7269921 -1.5076053 1.4820602 9.085894 8.96142 -4.5626054 5.629284 3.4168575 -1.6445103 -3.0338414 -5.100626 -3.81896 -3.759694 5.396008 6.549162 -2.5836902 -1.0673232 0.6597784 3.176665 -1.7098333 6.189661 1.9375008 7.4898515 -4.135721 -0.82097805 -6.6705747 0.02628544 0.9663352 0.009409655 4.745873	(S)-imazamox-ammonium is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazamox with 1 mol eq. of ammonia. It contains a (S)-imazamox(1-). It is an enantiomer of a (R)-imazamox-ammonium.
567743	-0.98875403 0.91843665 -1.332743 -2.7226925 -0.9738905 -2.9879882 -0.17046763 0.71395695 -1.5744599 -0.043504823 1.0517259 -3.7779617 0.20359823 0.5600128 -0.4153429 -0.83419305 -0.7436862 -1.94269 -3.6325502 1.5513629 -3.5096338 -2.5779288 -1.6671174 -2.6524882 -2.0516384 -0.5505605 1.572391 2.6968737 -1.3827628 -3.0142071 1.1421416 -2.1081479 -1.2814262 3.118167 2.5264034 2.489431 -0.6167285 1.3563685 -0.92268485 2.4375687 -0.47505546 -0.18689203 -1.1522455 -0.83936167 -3.5840142 -1.1881896 0.9038416 0.7968479 0.42905557 3.7812645 2.6589675 0.57152414 0.7370414 1.7422531 1.6446222 -0.041569114 2.0288432 1.2260389 -0.7835665 -1.9294493 -0.37095663 -2.6415691 3.3894331 3.9036398 -2.3382192 1.7434438 3.023529 1.7329735 -0.10981278 -0.21692774 0.064279005 3.0310054 -3.7527926 -0.44237873 -1.5576888 -0.5517588 -2.493609 0.6406065 1.0927424 3.3392286 -2.491051 0.6614937 -1.3811232 3.4641035 1.6648052 -3.0941634 -0.47293934 0.41799617 3.8786726 0.042717457 -1.5215654 -0.31849545 -0.37068075 1.4976226 -0.29549134 2.5631988 -0.24099365 0.84739745 -1.86393 1.1771431 0.8065754 -0.27980775 -1.6929317 -1.0962677 0.17326999 -0.7983708 -2.453119 0.3985518 -1.1977861 1.857417 -1.9544587 -3.0515552 -2.9291778 -0.033233628 -0.4192871 -1.122433 1.1291559 2.9357157 0.44996607 2.8549895 0.74223423 1.1591762 -0.8655564 0.6207284 0.53198314 -3.03959 4.5679026 3.841036 -0.8157894 0.51315886 4.566978 -0.2640081 -3.3455489 2.6908517 1.3534408 -1.1772453 -1.3949932 0.19256788 5.4233828 0.1753236 -1.8670151 -1.1952045 -0.98012197 1.7945707 2.840359 -5.146569 -1.2566258 1.542963 -2.5631268 -0.109290525 -0.8255316 -1.4016821 -3.8428822 2.978241 1.068295 -1.8936304 1.5817119 1.555674 2.3021884 -1.2829773 -2.7297616 0.55683243 -1.6108844 -3.0570786 0.2906777 -1.5355868 3.7111862 2.3978055 -1.7018626 -1.043512 -1.1482785 3.110778 0.93082225 1.2933925 -1.3021466 -2.017153 3.7508357 4.512993 -4.8709626 -5.582112 2.294494 -0.7193297 -1.412767 1.7149777 2.6434803 1.168148 -1.6115057 1.4634641 1.3050495 3.520655 2.7107387 2.9473104 0.53470093 -2.2828074 0.5168061 -0.91935456 1.304347 1.5220901 1.2291687 -0.059246153 -0.72280335 -0.19363211 0.86998487 2.9474761 -1.3916497 -0.7312869 2.0056841 0.45093143 2.0428631 1.2946018 0.7336727 -0.9819007 -0.6891804 -0.5605026 0.593768 1.3799858 -2.1130702 -0.1724929 0.98104495 -0.09569494 -0.59556806 -0.016977131 -1.9732229 0.97348124 -4.2338886 0.14643908 -0.74567395 2.0926914 -2.4615521 2.853346 0.2098853 1.7216175 -2.8293438 -1.1919442 2.5318928 0.1579735 0.94613487 -0.13774338 -0.9836024 -0.30014163 -0.856287 2.1734338 1.4563832 -0.73059356 1.3431567 -0.87293637 -0.78784776 -0.7796984 -2.3497653 0.05966524 2.2621124 1.4631099 -0.17673227 1.666408 -1.6838956 -0.98093504 1.8711327 -0.6143191 0.38106546 1.1708198 1.0752621 -1.0920424 -1.3537132 -0.41480607 0.17287752 1.6301204 1.8717233 0.6540016 2.2623591 -0.5342195 0.30570555 -2.0235908 -0.1843041 1.5596178 2.93339 -1.385061 0.7725277 1.1896546 -0.35043424 -1.1412289 -3.9207902 0.47085282 -0.3067081 2.3678858 3.8222198 -0.1667395 -0.4839194 0.69133043 1.9008749 0.13281795 4.544252 -0.21446037 2.7337804 -3.446639 -2.3614626 -3.6326396 -1.142277 0.13339897 0.88124967 1.2115204	N-methylleucine is a leucine derivative obtained by replacement of one of the amino hydrogens of leucine by a methyl group. It is a leucine derivative, a secondary amino compound and an amino acid.
91820292	4.029177 4.811057 2.294894 -5.559656 1.6702349 -5.4380617 -1.8026329 6.698111 -3.3776832 3.5046947 6.0588646 -7.2464824 0.23993838 -2.8763292 -2.1061423 -5.0324864 -1.1598397 4.4588776 -7.781944 0.023299322 -6.139646 -4.415722 -1.583496 -9.886768 -3.460172 6.12681 -0.0412485 6.332976 -5.734837 -4.853232 -0.4868559 -4.5264683 -0.25072712 4.928485 6.107356 4.791845 -3.6795206 11.987887 -1.7742729 6.2732615 -3.9451997 -6.2101746 -0.7837534 -2.8217459 -8.757099 1.00097 -0.68014395 1.8993068 -1.6411754 3.3304188 8.344974 1.6009469 5.5773273 5.2017374 5.502139 -6.133631 1.3169646 -2.8939588 -1.6146992 -2.6217678 -0.6802942 -8.881096 0.82821023 9.843605 5.6305323 1.5311722 -0.5078672 -1.1668258 3.9103198 -1.968332 -0.2545147 -0.62037385 -5.543681 4.6544 -1.6032639 -0.3255725 -3.0720448 4.092517 1.09778 0.9498449 -5.0508485 -3.545407 -0.8465736 3.965189 1.1735069 -0.12802811 4.6934137 3.98229 9.600202 -4.182003 1.7739501 5.840387 4.5652876 -1.1698022 -1.2145734 -0.24374613 4.6850305 -1.0179034 5.618865 5.5049267 5.629508 4.377206 -4.742592 -0.9356617 -9.005777 3.2292247 1.74772 -0.7295063 4.418082 8.826545 -5.0881877 3.7776475 -5.7824907 -0.30918807 2.8751721 1.0728449 -0.5199199 0.96340305 5.589581 6.621652 11.075852 2.1292536 -9.1349535 -0.6071692 3.1930773 -12.393729 7.2138915 9.200958 2.7412736 6.188114 9.542082 -5.164892 -4.326161 4.515724 6.6724405 -1.0114641 6.6936464 2.2608511 11.614432 0.36588338 -4.623619 1.1478955 -1.0389915 4.5961614 9.924008 -12.679478 -3.2248514 10.49485 -6.3226233 1.9256117 3.7957528 1.109077 -7.1206446 0.019905731 -3.7057781 3.933823 6.13808 9.561402 12.326217 -0.43750748 -8.44748 2.952147 -6.432662 -6.443046 6.2045655 -1.0262405 5.7591705 7.729885 -6.462939 5.860536 4.848479 8.492355 -0.49016795 0.46038377 -2.3904445 -1.4327493 12.003427 4.7738523 -6.5087247 -10.421496 0.56091464 1.6834434 -4.477359 0.11858709 5.0684543 2.7953825 -1.6140046 0.65640914 4.6422005 7.0430555 2.2002087 12.036303 -1.4019197 -0.029183596 -2.8896487 0.19687875 2.0998375 5.4093227 1.8611646 0.9729431 -8.513972 -2.0352495 4.3136334 5.0961123 2.042071 -5.002061 1.0798298 1.8943772 2.1300895 3.5506754 -4.159693 -1.3441446 3.8978865 -7.1699076 -0.28071648 -1.6601678 -5.6561847 -0.9851648 9.054864 -1.7887442 -3.8205645 3.7834496 -5.3139553 4.5555005 -14.3231735 0.13115263 -3.0237565 -0.19337167 -6.1441545 4.6254077 -0.31285033 3.1123855 -4.7804403 -3.7165318 0.5238267 0.64603627 10.466301 -1.510727 -2.9154377 1.0458821 0.36710742 -2.259047 2.6571317 -2.9795127 4.0404267 2.0963118 2.3280485 -0.87966543 -1.930053 5.2218084 4.8665524 -1.4805573 -1.3616109 0.57348156 1.2976432 -1.1687373 4.0129523 -6.768668 -5.157059 -3.935815 1.9061509 -4.5713634 0.4105698 -4.0289593 5.7413855 -0.79563326 -0.9611039 -5.854105 6.003997 -3.016416 -4.034965 -1.7785709 4.0366173 0.87449896 1.8010837 8.658193 -2.7278495 -6.1899757 5.303591 -2.383805 -2.6062446 -2.857345 -4.512014 -2.6607287 6.7844863 1.9295074 2.6890993 -2.2578146 4.1505938 3.8255422 8.4898815 2.6703665 4.525791 -0.59565014 3.4858663 -5.8584948 3.4212422 0.7200425 4.1738653 5.489585	Hexadecanoyl phosphate(2-) is an acyl monophosphate(2-) in which the acyl group is specified as hexadecanoyl (palmitoyl), major species at pH 7.3. It is a conjugate base of a hexadecanoyl phosphate.
5093039	-0.79969496 0.66824245 -0.75345296 0.48021856 -0.6928248 -2.7622788 -0.63376755 2.1299434 -1.1076193 2.5231133 3.8012083 -1.8061365 -0.5284613 1.185451 1.3729064 -2.791765 -0.17661572 -0.19820003 -3.8027394 1.313307 -3.1202202 -1.3815181 -1.2952658 -1.2303942 -1.0447221 -0.20138693 0.60804987 1.6825418 -2.3550265 -1.3721609 -2.1072803 -1.5584807 -0.70931417 2.6713347 1.7380635 2.2641892 -0.1434389 1.852471 -0.5427113 -0.093586385 -0.33127528 -1.6173127 1.2682191 1.2176745 -2.4788442 1.4848567 2.622581 -1.3216015 -2.2165248 1.4690185 1.5670097 0.8815015 2.4808216 1.4517817 -0.6735876 1.4335575 -2.207942 -0.45959368 -1.2384518 -1.0186795 0.85853267 0.3739646 -0.20793541 -0.17103621 -2.2794788 1.1928412 1.1936384 0.8413767 1.5798485 -1.3056886 1.4095571 -0.123484194 -0.17700556 -0.1531166 -1.20044 -1.3274657 -1.9642057 2.0475988 2.0748715 2.8080103 0.107656404 -1.8884557 -0.6087271 1.3687117 -0.22168835 -0.7460221 -1.9447465 0.88840026 1.4970149 0.35618585 0.061648004 0.8578985 -1.3291267 0.7362109 -0.97868544 0.5905156 2.772741 -1.7066941 -0.6964325 0.7415825 -1.340705 0.6411494 -2.0202467 0.56059754 -0.5757669 -0.20555095 -0.87119496 -1.2392858 1.1338826 0.23445466 -4.6554317 -0.22254278 -0.6749967 -1.464085 0.3139959 1.1221608 0.49033314 0.56746656 -0.92418635 3.8034954 2.3176806 0.23372601 -1.6530387 -2.4009373 0.8875618 -1.6884166 2.7413445 -0.039933234 0.3608855 0.83646506 1.9747512 -1.3328087 -0.6113032 1.2269394 -0.0063028336 -0.78844213 3.2695687 -1.587401 2.1641982 1.4472435 -1.3222281 0.15127447 0.4238845 0.8894057 3.18194 -0.15222983 -1.8653166 2.718319 -0.17958426 -0.89029044 1.7945412 -1.764225 -0.20122805 -2.011728 0.2134637 0.05897808 1.1857687 -0.6049745 1.1182219 0.027877271 -0.89404446 1.5646743 -1.5324829 1.0217993 1.1373253 -1.7138988 0.7809166 0.519037 -2.36651 -0.23323977 1.5435799 1.5438347 1.0121995 -0.31901172 -0.31953442 0.4284569 2.8201299 2.0502784 -0.07156439 -1.4537878 0.17335726 2.295414 -1.67734 0.33432117 0.5681532 0.9419564 -0.43304443 0.8591409 0.70028704 0.2292006 2.310258 3.317032 1.7844021 0.92633456 -0.9294242 -0.48171002 2.6252265 0.8269567 -0.19261706 -0.24758284 -1.8286487 -3.2361798 2.8483148 2.6803212 0.8615692 1.394654 -0.1404999 0.5737742 1.32157 2.2109816 -1.6129584 0.74503094 0.16242762 -0.6076186 1.5327888 -1.771209 0.49572116 -1.214168 -0.95012385 -0.30439222 -1.2114636 0.21510348 -1.8685033 1.0216165 -0.7400937 -1.3236657 0.06011787 0.7304251 -0.32958794 0.6004803 -0.48064932 2.0357718 -0.20616072 1.2638148 0.5663477 -0.3885349 1.1118449 -0.79604214 -1.2290926 -0.96994364 -0.09197044 -1.194494 -0.66690767 -0.39559725 -0.5630967 0.77435964 1.9739257 0.0055370927 -1.4933401 0.3899188 0.74913174 1.3014296 1.6864747 0.94011754 -1.3146396 -1.0739255 0.8333156 -1.3987895 0.04644254 -0.679269 1.1500398 -1.1631726 0.40520617 -0.12978223 -0.524408 -1.1452869 1.0665954 0.81742644 1.4230449 1.6451263 -0.273879 -0.7761634 0.26625204 2.798583 2.264266 0.2714006 1.3803147 -0.25508767 1.7162105 -1.5075649 -2.5309644 -0.7632651 -2.0807114 1.4397539 4.5436435 -2.1123247 1.3692874 -0.0016055554 3.0329046 1.9507023 3.201637 -1.2783866 2.0342274 -0.6696235 -0.30674255 -0.31312513 -0.8971031 0.4664037 2.137837 0.6890764	Sulfonatoacetaldehyde is an organosulfonate oxoanion that is the conjugate base of sulfoacetaldehyde; major species at pH 7.3. It is a conjugate base of a sulfoacetaldehyde.
1548943	-1.6456802 3.9652941 -0.22461027 -5.698508 -0.22177838 -5.271225 -4.1727223 2.382617 -4.2933106 2.8897011 6.5115604 -6.8585505 2.900774 4.757329 3.4168277 -2.4523895 2.3876166 1.7566497 -10.034673 4.160742 -4.641842 -4.0578656 -0.23534778 -8.752073 -2.1912727 2.5551026 2.0037427 9.416266 -3.9201703 -4.264515 1.271169 -3.8372917 0.7887409 5.642795 4.758711 5.8977623 0.029913925 4.9817514 -0.98661083 2.6317377 -0.637373 -1.6712182 -0.7579598 -4.2214146 -4.2523828 -2.6012597 3.8509884 -1.4169605 0.04282005 5.6856174 6.5385966 1.2393732 4.3788013 4.1006613 1.0019335 -1.9202535 -1.0607089 -1.7585921 -1.155508 -3.422811 -2.2511704 -4.7038174 -0.044642836 6.3064303 0.9123786 -1.0058123 1.9910709 0.9646938 1.1011229 -0.22996874 1.2915943 1.9419233 -4.2888885 2.0188727 -2.6050832 -1.2976546 -5.393198 6.248914 4.6879597 5.287005 -2.4429975 -2.527581 -0.35145515 3.4772644 2.0620396 -2.2492256 -1.262976 -1.3650864 10.106264 -4.3749723 -1.1764301 -0.92418563 3.0046334 0.9218512 1.4337436 1.718255 1.2203571 0.8730426 -2.1039758 1.4713694 1.971448 -2.0564582 -4.871571 -2.0359251 -0.20586193 2.3294775 -1.2229149 -3.3373663 2.1743085 4.185532 -5.467126 -2.178124 -7.825909 -1.5473458 2.881884 -1.8321321 0.3428688 2.5891612 0.9946782 6.679049 6.0713162 0.54970765 -2.1180596 0.70218873 6.0700493 -10.681131 7.0168843 7.970605 -2.7200775 4.2173824 7.377695 -2.0102708 -6.095143 1.6691619 5.5363426 0.036491938 -1.0299354 -0.66595453 8.766244 3.2528791 -3.4983954 -0.3749149 -0.64096117 4.3129525 7.712532 -11.587013 -2.5260499 3.6851637 -6.944618 1.2000349 3.8901289 -3.4410722 -9.982008 3.744943 -2.6379752 1.0741558 3.85094 4.1790442 6.2385054 -5.6312304 -6.7818666 1.4904935 -2.0442088 -4.8402195 6.8181076 -1.7390157 6.5442495 6.3329525 -3.8880877 -0.03691828 0.103949085 4.40563 2.275354 0.5374352 0.45729882 -2.313224 6.973492 3.571697 -8.056412 -4.9158535 4.78385 -0.22350985 -5.277315 0.20916627 5.6978292 1.3246777 -4.47288 1.9109558 0.7843912 5.0486574 3.729762 4.263735 0.39686543 -2.8227608 -1.760321 0.26440024 3.086566 1.5381308 2.6209943 -0.20274813 -0.5973411 -3.0984406 2.8166513 2.9823215 -0.6987513 -2.3519187 0.21849138 -0.8869054 4.138489 1.2253746 -2.029206 2.7089047 2.213032 -3.882954 2.5636184 0.1559492 -3.3598852 1.1386465 2.6578875 -2.1852915 1.1590585 -0.6753039 -5.2513385 1.564163 -9.810989 1.5925652 1.640151 0.8314571 -3.1505208 0.6977561 2.1995785 5.7991033 -2.5227704 -4.720076 0.9179753 0.3862157 2.1185691 -0.7516866 -1.208797 -1.891648 -0.55734265 -1.2339646 0.7975067 -1.7113758 1.6930928 0.30981722 0.5579222 -1.6071585 -3.3765955 4.49228 4.0591807 2.9532564 2.4905665 1.1679829 -2.0020938 -2.7719812 5.1054745 -3.959397 -1.8374513 -3.843433 0.82516646 -5.084977 -4.6467075 0.9917653 -1.5040913 1.2325395 1.445004 0.7190619 3.399292 0.4575845 -0.96364605 -2.8677464 0.89257693 5.4602723 5.713502 0.6715928 2.1044796 3.2803571 3.5561888 -1.9937692 -7.835672 -0.94395095 -4.281769 4.473715 7.546741 0.26010102 1.7891504 -0.1790956 6.2977495 1.7905418 4.8448863 1.2100964 5.8417187 -2.421791 1.1883262 -4.806355 1.8856711 -0.013236962 1.7234613 3.577345	Capsaicin is a capsaicinoid. It has a role as a non-narcotic analgesic, a voltage-gated sodium channel blocker and a TRPV1 agonist.
70679097	-5.318922 11.434654 6.8144145 -1.0878412 1.3359494 -33.619 4.077424 -0.8385626 20.20663 7.689109 -0.5264596 -8.507625 -15.266423 9.201802 8.2097435 -4.567295 8.709512 -15.200833 -39.42437 18.724115 -9.483904 -26.291174 -19.166964 -8.9892435 -14.728058 3.7267787 5.3078413 10.195631 2.604066 -11.03819 3.9936965 -3.37007 5.580003 15.095643 27.701412 1.2092614 -8.554636 17.22251 4.9586086 0.7474292 -18.162825 7.4925036 -2.7496338 2.1783905 -5.738445 0.12556407 -1.247299 11.959136 -2.1824865 35.413063 12.535812 -5.0965614 17.111 3.1963217 26.240608 -0.00066782534 -6.1803055 16.778826 -5.824026 -4.114095 8.207684 -12.302117 2.6196723 8.967251 -11.075113 0.6147362 8.16627 6.5325294 -1.3999411 -12.604543 2.0020924 8.019277 -18.20522 7.0501127 -0.13390133 -10.830668 -28.93264 18.355164 -1.4363511 3.8540008 -16.572021 -12.900704 -9.620127 5.126109 9.621259 -4.3594937 15.416711 4.732829 13.936452 -5.5784016 -2.4459708 -0.103210606 -0.1427854 7.323397 -3.3196592 -7.621421 15.560887 4.709451 -0.33120137 -6.20886 16.318382 -1.0803617 -23.573748 -1.3008759 14.876103 6.3053536 -2.6200497 2.3652308 3.29531 9.2168255 -12.852758 9.942508 5.732273 -3.3768198 24.409346 -16.233406 -7.0268784 9.457808 17.24134 13.776678 15.476108 5.330247 -19.13598 -6.5119715 11.587315 -32.469967 27.70537 14.172035 -20.573526 14.534337 0.31434345 8.463811 -21.689222 28.16113 35.67827 7.0613585 8.41956 -5.6601715 27.837273 23.10133 -13.1017685 -0.33190268 6.1122737 8.069998 37.59989 -14.099938 -13.079237 27.802519 -21.383924 3.3990335 14.677513 6.76793 -16.870369 7.3594165 0.54724514 9.320061 30.87975 17.027853 33.902287 -7.6389666 -31.71566 1.4286921 -15.439134 -1.7517368 10.257872 -4.880066 46.68456 13.51995 -18.953758 0.3071764 13.582718 18.883976 14.5745 -3.7381253 -5.268125 0.7340225 23.685968 22.50081 -5.7290354 -3.6050344 -17.435993 3.663135 -16.914244 0.8654744 2.290909 -5.7471957 4.64377 -13.6332035 5.6516385 -1.5975492 12.228323 8.88521 4.623136 10.735101 1.4809098 12.617844 3.2959914 2.2611709 3.8716714 3.879447 0.32675886 -3.2822945 9.022277 22.471897 8.309274 -2.0081341 -3.0781894 0.8324704 -0.7444986 13.19119 3.7288585 -4.3510065 -12.312079 -6.2739096 -8.469644 14.741734 -4.7206545 0.05124034 8.890122 -9.94702 -3.386529 -0.28862903 -2.442148 16.38883 -7.1824064 -15.65948 -16.341267 5.7353983 6.870125 8.689177 -0.15851101 3.9744027 3.6470246 2.2703257 -3.838387 2.7122295 17.849007 -1.3916115 -23.383947 -10.569019 -5.0556073 -2.0547843 -1.007627 -4.7023864 14.158348 3.7693748 2.7910702 -12.053763 -4.803403 -3.1373947 6.089081 6.0416136 -10.316981 9.668876 10.45986 14.211116 0.46264923 -24.578869 -10.919887 5.846792 -11.355866 -11.185263 4.056766 -2.2734003 3.361415 -6.873696 12.089526 9.804643 17.173126 -4.078776 1.5455374 1.3786036 2.843309 2.1562836 25.36109 23.937218 -2.9855986 -11.4369545 12.843569 11.456388 0.15928537 -4.286761 4.3620996 0.42782092 16.76829 -15.358367 -9.389314 -6.322708 20.339428 5.844633 9.804673 -10.846697 29.775007 -2.848815 7.5679593 -25.99586 -4.493771 -5.946265 14.439782 7.187673	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino tetrasaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->6), (1->4) and (1->6). It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
56834386	1.6811329 7.209699 -3.3593187 -3.0388706 -8.155639 -10.742819 -5.5648956 -2.4927173 5.3611455 6.2465744 5.9981027 -2.879083 -2.2620895 9.647169 1.3284625 -0.32055616 9.239713 -3.9943495 -17.6658 5.7970176 -2.8330863 -13.590164 -9.272527 -0.60666513 -9.885884 -2.1667123 0.04720723 14.797568 1.843291 -8.609273 2.642474 -5.061386 -2.4425812 8.946645 15.284146 -0.564464 -2.4689949 9.056501 -2.1197243 -2.1679552 -5.521577 8.220925 6.0917497 -7.22218 -4.220456 -7.6378975 0.46393466 1.0600773 -0.31726953 10.634946 10.034842 -7.57 7.095087 1.1953386 8.585405 4.345518 -4.4021115 4.159265 -5.3673153 -1.3929319 5.1970406 -6.087111 -0.8856044 16.72732 -7.6402254 1.6893064 8.000178 4.317695 4.1590667 -3.7708263 -4.502884 7.582629 -11.17209 0.7573043 2.4123683 -2.8063464 -11.199799 10.725535 3.8185935 9.418498 -8.1040945 -1.8359303 -0.8025596 9.6812725 1.8937855 -8.88588 5.92357 -3.1758916 15.677869 -5.2151127 -0.8679174 1.1004761 -2.8660085 3.7541888 -7.0800414 4.3889174 4.6474643 3.2876053 -1.266307 -6.2676964 6.095678 -8.979782 -10.580994 -1.6025014 5.9179873 3.833932 -3.746306 -10.653581 -5.527304 8.993531 -5.3128943 -1.2953987 -1.1092172 -2.968878 11.3931265 -5.049345 0.65544444 5.376649 6.3141623 7.2232876 0.95454127 2.1148543 -3.6179144 -1.7884226 7.0676703 -17.649492 16.344809 7.357456 -3.5645063 11.067765 6.1296825 2.0803943 -15.9053 11.735966 15.287028 4.392774 4.5888867 3.6562638 14.124197 11.466632 -4.1118393 -1.867767 -5.057517 2.0716004 6.7293887 -11.220098 -5.9896183 9.172407 -8.583296 -1.9034115 -2.3334804 0.8151807 -13.077879 3.5812335 4.926397 -1.736833 10.1699705 6.1318407 10.99122 -6.9483643 -13.533672 2.477937 -6.3393126 -6.1644793 -6.3487577 -2.9246032 18.100807 9.69993 -15.67747 -1.0986543 4.1230106 12.459746 2.8617702 5.5400305 -5.917198 -5.776187 5.988805 13.518634 -4.317266 -1.8419447 -3.9048002 3.6252763 -12.00033 0.57352746 2.0136974 -2.739376 -6.991179 3.9745321 1.9292778 1.8238405 8.892129 7.765056 4.4171457 -1.8692263 6.2107697 -0.72813183 11.225139 0.5498506 1.7425297 5.8571563 -0.5023597 -1.1348655 4.2206025 12.294364 5.527685 2.6633832 6.0815544 0.92767465 3.672024 6.7293787 1.5314945 -5.24896 -4.052898 -9.427882 0.4341909 5.7461863 0.2563661 -1.430567 3.0524943 3.1009507 0.92694795 -3.635134 -4.6939263 4.2811084 -4.417834 -5.068079 -5.5870986 2.3718152 1.3623227 5.616521 5.319066 2.1852872 2.027099 -1.2266002 2.1190305 4.5943966 5.602368 -1.3409368 -8.825104 -7.440488 -4.463926 3.3019478 -3.0979853 2.228043 -1.72032 -4.339644 0.33240017 2.1765976 -4.1998134 -7.9791813 5.3986773 1.5333387 -4.4860144 2.9655662 0.8820425 5.2783775 1.3868344 -3.808471 1.0380323 4.2975326 -5.5374937 -0.07318413 -3.119914 -2.553269 -4.553432 -2.244221 -0.55659723 0.16114148 5.74051 -2.767237 -0.30713755 -6.464881 -0.83191234 8.339968 9.3552685 -0.90146095 -1.4049253 -0.8890927 -1.2412136 -2.406044 -12.65243 -3.29106 -1.8616304 5.4490986 1.9866484 -7.087925 -7.0601635 -3.442133 8.178414 3.8188186 5.616664 -2.8742986 16.20128 -3.275178 -2.1052566 -16.477833 0.6156431 -2.3940983 2.529746 7.431666	Klymollin B is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It is the C-7 epimer of Klymollin A. It has a role as a coral metabolite. It is an acetate ester, a cyclic ketone, a eunicellin diterpenoid, a macrocycle, an organochlorine compound and an oxacycle.
443652	-5.366658 5.2828674 1.769522 -2.7500703 0.41318455 -17.776981 -6.645229 -1.0289373 4.3555284 2.036611 9.787896 -13.030881 -3.1691408 19.55598 12.631098 0.43894824 8.631993 -3.3564844 -24.996256 12.005444 -4.582247 -12.077733 -0.17459372 -9.5999975 -2.658774 1.3616104 -1.0911225 12.743072 -1.5979302 -3.21471 2.543146 -1.2958121 7.172092 8.152307 6.8844557 4.42374 -2.67697 6.241324 2.8366246 -3.5279462 -6.401952 3.16101 -3.5564184 -8.774598 5.047968 -4.345875 8.62261 -4.0783734 4.092847 17.103945 9.407795 -2.48743 7.540826 4.792492 5.117186 4.150498 -9.117354 0.5040227 -5.0052886 -3.1050472 -4.3024883 -7.202377 -4.0842443 5.7572675 -1.2855747 -4.8724656 2.918629 3.0526943 -2.3480358 1.4707305 5.561196 0.59528995 -3.8074512 3.769514 -3.4598985 -6.615577 -15.547105 18.528612 9.513896 9.261119 -2.2048938 -8.849969 -3.0546262 0.67328984 4.361369 -2.0745912 1.0549946 -3.9028609 16.125544 -6.1988935 -2.4100306 -8.782116 0.10128482 -0.40921026 4.512311 0.17029136 6.172972 2.9686522 -4.3520923 -0.63336897 5.367433 -10.207852 -14.628574 -3.8252537 9.334881 4.2526765 -0.62772083 -5.098191 5.088108 -0.509562 -8.462682 0.7055411 -1.8924899 -1.8921045 16.048128 -8.809253 -0.8253926 0.938089 7.2189393 10.254164 10.893381 1.1839633 -10.257984 -3.395591 11.566544 -17.102663 11.653349 10.130962 -13.096819 4.5991907 1.1869198 3.1376536 -14.546618 5.2353916 21.803259 9.556641 0.68677706 -6.6099267 11.218519 14.48296 -9.329601 -2.4293964 -1.8643589 5.708815 21.083899 -12.052169 -5.356542 5.497732 -11.538695 3.654395 14.18397 -1.3550985 -20.846678 5.1210837 -4.4298067 9.461903 15.031957 4.2848682 7.825018 -11.36707 -11.716573 1.4326651 -4.353253 -3.5314136 14.416882 -5.127747 22.749266 8.501133 -4.7541265 -4.9083276 4.1052365 7.6024003 10.909792 -4.780551 2.5284462 0.32423738 10.11483 7.202371 -6.4704094 2.5807958 -0.8516885 -1.3947886 -13.797938 -4.7623396 6.2879887 -5.187997 -4.784849 0.20437042 0.98152876 2.4751384 6.233351 0.010112017 2.9018612 3.4962497 -7.45791 2.8780854 4.4273424 -4.0261374 -0.21491818 -2.3288422 5.2357783 -7.8418555 6.3977747 6.965352 1.422678 -1.6408361 -5.1520705 -0.33039927 4.965394 6.364311 -1.912803 6.2870445 -3.93154 -2.5143874 2.612187 3.793897 -1.63378 7.194935 2.1257758 -6.682689 2.9412937 -10.044553 -5.832235 2.8625968 -7.3106766 -6.6732006 4.88907 -2.9486334 3.4056358 -4.67507 4.9489217 11.830983 3.5371163 -1.8709879 -5.6514974 0.05638827 1.2968917 1.8592013 -5.8979554 -4.8697195 -0.8137392 -7.7835135 -5.038953 -0.6785772 6.5904403 0.20964791 3.404035 -4.230794 -2.9932477 1.2828889 -0.0064856634 7.900918 3.1476672 4.2439065 -1.0602264 2.5123348 1.6146764 -12.773866 -0.7984734 -4.802351 -4.6026587 -8.970133 -3.7992852 5.5089517 -7.558967 -1.1047286 1.171696 2.906437 2.895646 5.5316186 4.169533 -4.4175487 -0.44052976 13.133308 17.048843 3.5588088 5.0861263 3.855599 7.197644 1.74872 -9.393389 -9.131305 -6.7706223 6.9493175 12.309035 -9.268606 3.710861 -2.972027 12.578891 2.3865829 1.5956967 -0.63130933 15.524225 -3.827535 5.3591633 -9.916441 1.0320239 -5.443552 6.5159845 6.729323	Malvidin 3-O-beta-D-glucoside is an anthocyanin cation consisting of malvidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a malvidin. It is a conjugate acid of a malvidin 3-O-beta-D-glucoside betaine.
25201266	-0.984383 7.253918 -0.3056051 -7.293071 0.7933539 -9.869855 -5.216654 5.9953794 -7.129195 3.5095341 6.0401096 -4.6409883 0.8570743 -0.53799796 2.2343047 -4.7946954 0.56780183 0.97376806 -6.818423 4.3817225 -7.619581 -3.3247387 -2.0444725 -9.523201 -0.14927432 0.7493566 2.1794477 5.7907734 -2.5183933 -8.038419 -3.002344 -5.022038 1.6235708 3.9620318 -0.16796434 6.284111 3.6230989 4.420564 -0.40699047 6.782742 -5.159009 1.1847862 1.7435056 -2.0762267 -6.5125966 -2.1597488 5.4418106 -1.8725009 -4.078624 4.3060822 9.844122 1.8444352 3.288652 4.247947 1.2574332 -3.375672 0.4024056 -4.7400684 -4.836959 0.88948154 1.217978 -1.1287585 2.675636 2.1819994 -2.2385516 4.892805 0.33631098 -0.6909172 -0.7759651 2.0265052 0.09727356 4.7042527 -5.7159014 2.3578548 -4.129114 -0.95054436 -4.6293144 1.5972648 2.3203456 7.0765004 -1.9290915 -5.8443265 -0.08589349 1.9369411 -0.7111093 -3.9111907 1.5885887 -0.48426765 5.8894367 1.2220677 -0.7655171 -3.9059021 -0.7399466 4.3134475 -0.3288598 0.15975928 0.27197647 -2.676369 -7.847922 0.27978885 -1.6590617 0.015171651 -5.1525054 -4.492051 1.3083874 -0.22800003 -0.6088564 -4.842735 1.2773985 3.9999418 -3.0768878 -5.960031 -6.425179 -0.43935463 5.693816 -4.298732 5.0497327 3.4241421 0.3717469 6.330491 2.5684838 -2.3946204 -4.579804 -1.5704153 7.769798 -7.44574 6.2705917 8.635181 1.352549 1.8456825 9.721079 0.5754531 -8.585138 5.364786 4.741422 1.8281146 -4.128281 -6.854489 4.266611 2.543115 -1.3899587 -1.5259765 0.89645046 6.5903034 11.202953 -8.998283 -0.22727205 3.040851 -6.6318555 2.0557995 9.319297 -5.5230756 -9.361682 2.763936 -1.1084257 -1.0040201 5.050915 -0.5307353 3.8942456 -7.5093083 -5.657145 -1.2185636 -3.7212105 -5.21985 5.4267454 -5.4956446 11.5153 4.619265 -6.6276474 -2.6790004 -1.6652243 -0.9502136 4.9310946 1.1644571 3.738431 -5.367531 7.536819 3.875565 -9.759844 -7.7348013 11.507912 -0.43997177 -6.05334 2.4792128 4.197992 3.0961034 -7.5597625 3.3619926 -0.62648565 3.3232772 8.650034 0.7864034 -0.62631017 -3.4361074 -7.8877797 -1.8717892 5.648251 2.798159 0.12806535 -1.4732499 -4.1546664 -10.291935 1.8901551 6.3176055 -0.45357102 -1.0947561 5.099314 0.5426018 6.94021 5.1458955 -0.9932954 5.61478 2.0901055 -1.3108642 5.9642463 1.7399035 -7.3914027 0.7893351 1.4387494 -1.9792418 2.9070756 -2.725894 -8.088036 -1.3972565 -9.951937 2.1142633 4.773699 0.25558448 -2.3793302 0.022600092 0.23108964 7.7161217 -2.537448 -2.74548 -0.08049541 0.97489476 -0.6610245 -0.6041502 1.0761738 0.4285991 2.811778 -2.1104424 -3.8195407 -0.5570909 -0.44903946 -4.7041473 3.5817986 0.06028473 -6.684034 4.619068 6.4591646 7.058225 3.6142168 0.41163445 -6.4286366 0.43270603 7.0771656 -4.137938 1.5086168 -6.2773714 -0.115819484 -4.6005645 -4.7286005 1.096276 -3.8195806 -1.2056499 -1.4633672 3.1834095 4.2181864 1.5248752 0.012579124 -1.0949368 5.1986065 9.616146 10.338216 -5.3739495 1.8942591 4.3690434 -1.855145 -0.22559215 -8.143389 -5.5991106 -4.621736 5.897901 5.586442 -1.22097 5.2160316 -0.89633256 4.1950974 -2.3304837 8.110572 1.5786278 5.921444 -3.128543 1.0248001 -6.4135675 2.7299438 0.571086 3.9405699 5.5674458	N(2),N(5)-dibenzoyl-L-ornithinate is the conjugate base of N(2),N(5)-dibenzoyl-L-ornithine; major species at pH 7.3. It derives from a L-ornithinate. It is a conjugate base of a N(2),N(5)-diacyl-L-ornithine.
6128	4.7350154 5.1942887 -4.538481 -0.36776578 -4.243114 -4.4837995 -6.011376 -2.0249114 1.9979333 6.923657 7.287024 -5.534478 -0.3401475 12.658857 2.4726372 1.2055 10.196967 -1.1097766 -7.297352 6.316425 -5.75295 -6.8758 -7.9200883 0.72725236 -6.5457106 0.8284066 -1.8271081 13.235596 0.009844989 -4.899795 0.061463118 2.0259564 -0.16764393 4.622943 8.207109 0.847918 -1.2008182 2.8997493 -3.9223387 0.23114486 -4.681853 2.3027954 10.47082 -2.2558115 0.44738764 -3.8379865 3.5668225 -3.7159233 -3.2898183 3.307158 4.9845977 -3.77881 3.567037 -0.68195814 1.0716586 6.7078342 0.2759775 4.0352435 -1.7744117 1.0947958 4.8755226 -3.9792442 -5.015888 5.9554157 -2.688805 -1.0877074 2.0558758 5.381529 1.5407217 -2.4769924 -3.4259534 1.1580341 -2.7749279 -1.6959404 6.2451606 -5.9803824 -0.86930037 9.253886 5.1536183 5.0110683 -1.9424119 -3.2060833 -0.59766316 7.2486987 1.8697795 -6.271151 3.2878597 -3.881457 12.591461 -6.402769 4.3589272 -1.9656645 -4.074272 1.9794168 -3.6407428 6.1582103 -2.1639824 0.23992707 -4.1464252 -1.2493684 -1.4762965 -10.845835 -8.071667 -0.096621424 5.8871393 2.7405195 -5.9140754 -9.008471 -5.9613967 7.3668475 -8.92265 1.8940866 4.653484 -0.2344247 6.4456654 -3.7533004 -0.7547605 -2.725734 4.1848955 5.8859243 2.0155303 2.5926259 -4.117833 -3.8900125 8.513302 -8.764918 8.283579 3.8801556 -2.819848 9.309191 3.8721266 2.1989892 -8.061232 0.16054177 7.514551 3.8987846 6.0506787 4.4331584 5.8501 7.725583 -5.2397175 0.4728827 0.16167048 5.5427732 -1.4857349 -1.8886124 -5.6082535 3.4378715 -2.1176982 -0.8476091 -3.383388 -3.41151 -6.1236773 1.0742135 2.8445787 -2.696371 4.8910565 1.8975347 3.2219114 -3.318799 -3.0663323 2.7335234 -8.224849 -3.1784863 -9.563183 -2.8942223 5.431386 0.13743971 -3.569513 -2.989121 -1.186492 1.8092549 1.1453512 1.2416728 -1.8000221 -3.3904822 -1.9817272 5.829019 -1.2093349 5.2644644 -1.6416712 6.142356 -7.804025 -1.5433128 4.8125415 -0.23857066 -3.0400858 2.5509949 1.3779408 1.8876143 7.182865 4.872241 6.94846 -5.884085 0.6441356 1.1657428 7.312595 -1.0260992 0.37897474 1.6133338 3.0410507 -2.1555083 5.360408 5.5499663 5.1242146 7.379302 3.0945876 -1.7459011 0.8973895 4.818589 -0.6700327 0.086670026 -2.599152 -4.1168194 3.9228644 1.5000579 1.0282723 -4.443461 -2.841241 2.424499 5.70908 -7.063923 -3.766129 -0.061739862 1.3039913 -6.9828515 0.29830146 -0.49170566 0.55580854 1.6902162 -0.6307289 -0.9412211 6.0647383 -2.533195 1.2986033 3.3734796 2.768784 0.45057577 0.8423848 -7.6481786 -5.6455703 -3.4567618 -5.5069475 2.7142122 -6.7752733 -2.5423224 2.1014905 5.6419654 -0.93224543 -4.41145 2.6248438 1.4404854 -1.7147665 1.4043678 -1.9557846 6.1603956 5.692667 -1.897064 3.18194 0.7224977 -6.7133455 2.0293877 -5.2008266 1.6427761 -7.6899586 -5.8224616 0.5204595 -2.6091535 3.6056852 -0.3134481 -0.8136821 -0.43788156 -4.0608454 8.521125 6.2184086 -2.590979 -1.5133994 -1.2540337 -2.8592238 -8.353861 -9.971946 -5.054174 0.075531185 2.6211264 0.3043462 -7.0359364 -9.800665 -0.13093852 7.9223275 3.24162 -0.3123007 -1.5212343 9.989657 1.3609328 -2.6121712 -7.4771457 2.9093359 -3.1218855 -0.5280683 4.5108895	Androst-4-ene-3,17-dione is a 3-oxo Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17. It is a steroid hormone synthesized in the adrenal glands and gonads. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(4) steroid.
9967418	5.364007 4.5200806 -2.49268 -1.676333 -4.0133595 -7.834966 -5.714851 -0.9978556 3.2509909 9.130162 4.723971 -4.980977 -2.019537 9.271208 2.903653 1.408912 10.209028 -3.2882333 -8.457667 6.6637077 -5.8405724 -8.994084 -8.811282 -1.1718528 -8.079409 2.3569162 1.644986 13.315465 -0.27324525 -5.7562256 0.96995026 2.562184 -1.1109055 5.122593 10.117818 -0.29542178 -1.4438509 4.7925296 -4.2702775 1.0230151 -6.065946 3.476777 10.879575 0.0575279 0.4083079 -3.1113915 2.780697 -2.254037 -2.992273 6.3860784 6.069718 -4.745119 6.1006637 -1.8402394 4.326745 6.356449 -0.3837756 6.2501287 -1.6812568 0.50972104 7.1688805 -6.4818707 -3.8212118 8.812862 -5.0460634 -1.7828076 1.7592393 5.179575 1.5315281 -3.67994 -3.501032 2.9767995 -6.0320883 -0.31109655 4.6796966 -7.062279 -4.0779877 7.9428673 4.348693 3.9859455 -3.3728774 -2.6157215 -1.6297016 7.7743287 2.989567 -7.283169 5.713488 -3.8993235 10.8951435 -4.508761 4.396379 -1.0961959 -3.3803413 3.8877153 -2.7352376 3.9143646 -0.38788942 0.6650274 -4.2811356 -2.9083939 1.4838009 -9.0511055 -9.461626 1.0639968 6.6893063 3.2080095 -7.344575 -7.485993 -5.8133807 6.819485 -7.788231 3.6648998 5.517422 -0.085619584 7.4898295 -7.3703403 -0.08451443 0.7487943 5.784985 7.254835 3.3428376 2.8020575 -3.2512004 -3.566142 7.6282063 -9.876302 9.970748 4.570191 -5.318823 8.216696 3.8104756 3.5399559 -9.737495 3.351197 9.441146 3.1724179 5.7057447 3.330384 9.085291 8.504877 -6.3451056 0.42524588 0.9513429 4.613028 2.0201802 -5.501842 -5.7399316 5.315635 -4.701788 1.1752528 -2.1907258 -2.0447657 -5.8987856 2.0050402 5.4443116 -2.0096755 7.4584923 4.072623 7.1055217 -3.4937255 -8.671791 2.195281 -7.051914 -3.154034 -10.9713125 -2.7572565 9.180218 1.8216991 -6.7738223 -2.6930718 -0.14029805 4.168326 2.4837606 2.6345387 -2.367745 -2.676153 0.64050996 10.352081 -1.6926041 3.4811993 -2.8881667 6.3077116 -8.329783 -0.83100784 4.60086 -1.2096994 -2.4818769 -0.9026056 2.2672257 3.014003 7.964487 5.980727 5.6152325 -4.995135 1.9735539 2.8087306 7.228328 -0.17144895 2.5194743 4.0644355 3.6710556 -0.8734765 5.868561 6.970363 4.778901 5.5623846 3.0925303 -0.24978235 1.959767 6.399754 0.32110965 -1.0443976 -4.7440257 -5.3532333 1.6857855 3.7770786 0.5204928 -4.534713 -0.7262966 -0.51006424 4.3757944 -5.09402 -3.9083788 1.55908 1.0761337 -7.5880113 -4.101585 1.3738527 -0.46516752 5.6645355 -0.05841115 -0.6576451 4.831892 -1.0047114 1.4182171 3.8838437 3.6509435 0.72799 -1.715077 -8.214433 -5.8470936 -1.7269219 -4.2567344 2.203719 -4.8296432 -1.0522857 -0.3590009 5.2818265 -1.9199748 -5.614122 2.692616 1.8299241 -3.49732 3.443663 0.76543784 7.4065595 5.0818796 -4.8500447 1.2028898 3.2228081 -6.933803 1.5557171 -4.1834717 -1.0426234 -6.706988 -4.3811417 1.3863412 -1.9301519 4.8548417 -0.9983894 -2.3105404 -1.0316427 -3.7784493 6.884866 6.9515653 -1.4889392 -2.6438491 -2.5998442 -1.4851904 -5.669877 -8.807241 -2.6234953 1.9069698 0.2993946 0.47180504 -8.655133 -10.650956 -1.4766492 9.510047 4.455923 1.7611779 -2.7592504 12.141414 0.6965234 -3.845662 -11.21727 2.2762387 -3.6251976 2.5066571 5.18609	7alpha-hydroxypregnenolone is a 20-oxo steroid that is pregnenolone carrying an additional hydroxy substituent at the 7alpha-position. It has a role as a rat metabolite, a marine metabolite, a nootropic agent and a dopaminergic agent. It is a 20-oxo steroid, a 3beta-hydroxy-Delta(5)-steroid, a C21-steroid and a 7alpha-hydroxy steroid. It derives from a pregnenolone.
135444498	-0.5341992 2.8393502 -2.623856 -1.5149089 -2.1972947 -1.0110968 -1.2619785 1.6705573 0.9095436 -0.1618649 1.904796 -4.5012927 1.22858 6.6007895 0.53658575 -1.7265396 0.012597203 -0.59692484 -5.6701446 2.3594668 -2.98908 -1.8562332 -0.63336277 -2.2312284 -2.3436959 -1.0680431 -0.5858284 3.6170607 -0.8703948 -2.8087115 0.6704192 -0.4246248 0.7901448 4.3445177 3.5860932 3.115943 0.5050216 0.4009323 -0.2510846 -1.3168933 1.4531833 1.1291301 -0.6737188 -3.4771984 -1.8977308 -1.1831298 3.6145344 -0.72685635 1.4108955 2.2798126 3.5711386 -1.11548 0.34300628 2.6926887 0.012062922 -0.92135715 0.46707118 -2.8934553 -1.5670253 -0.3066984 -1.4982527 -0.8756722 0.8617919 2.6173797 -2.1881764 0.38109884 0.46009928 3.2372017 -0.70374966 0.1267662 0.41028523 1.7126731 -3.3091292 -2.5107386 -1.7500087 -0.7609539 -2.6728647 3.3995883 3.3723857 4.2984433 0.23495078 -1.3155578 1.5344999 2.0157523 -0.9480632 -0.81209797 0.40275633 -0.2758875 3.5061657 -2.9290082 -2.7918532 -2.3138645 0.3581174 0.5136048 0.2551777 2.8551724 0.52486056 1.1846029 -1.7113183 0.9686595 -1.2984028 -3.0702946 -2.241737 0.047237318 1.3812517 -0.6682772 0.23048584 -1.0902259 -0.9340018 1.4003607 -1.9825195 -2.4297931 -2.950095 -2.0328794 2.5193381 -0.8716505 2.3347855 0.6395035 0.745846 3.5521243 1.7147592 -0.37823486 -3.1372259 -1.388594 2.590581 -2.7544749 5.6619415 1.8365505 0.25935692 2.108563 3.7294123 -0.7837647 -5.5004606 0.2637921 3.853929 0.7566205 0.23076317 0.4893879 3.873575 4.1517806 -1.7605901 -1.5851384 -2.2494495 2.1734457 3.4839694 -2.7595332 -1.7491739 2.07979 -2.97734 -0.0073810443 1.0401235 -0.9673094 -8.336804 1.0935589 0.34548232 -1.8550944 1.8113203 0.9923695 -0.14311624 -4.223938 0.61208016 0.08142644 -3.1307917 -1.6525681 0.9655828 -2.2701755 3.5916464 2.2348847 -0.51135296 -0.45350707 -0.75121844 -0.070796914 2.175563 -0.9177591 0.5016769 -2.1311634 1.8770974 1.6849425 -0.50495493 0.19009411 1.7042731 -0.19723761 -0.5769119 -0.056635194 2.1902726 -1.5469422 -2.8450942 3.063705 0.25232032 -0.03169842 3.9582307 1.6029558 -0.6195343 -2.1383865 -0.586919 -1.6959591 0.32422325 -1.5666294 -0.014467884 -0.7020333 1.113555 -1.9750448 1.7062988 2.2902439 -0.61846006 2.023818 0.3932326 -2.3667493 3.2011232 0.80038714 0.50895137 2.4017892 0.7897585 2.9659574 2.1014066 1.7556965 0.3649649 2.9236329 -0.90483236 -0.06251407 0.21595292 -5.9642425 -2.730982 -0.98640263 -4.2420793 -0.47017097 2.3430018 -2.44329 0.44684666 -2.0864773 1.2698171 4.7014365 0.46135327 -2.2913566 0.67468303 -0.605902 0.40197533 0.5668826 2.0837214 -0.4761385 0.6809864 -2.499903 -0.9515178 0.26794398 -0.097760364 -0.5724758 1.8745674 0.2920463 -1.2095901 -0.19789836 2.0819395 1.3616552 2.4949784 0.5990418 -1.1290433 0.6170704 1.0227946 -1.4341365 0.76126385 -1.4648392 -0.44871622 -0.4764923 -4.4327326 2.6264358 -3.2666755 1.77914 -0.47321 -0.056200013 0.2426643 1.0893528 0.87280273 -0.99075866 -0.46110275 2.8415885 3.6334784 -2.802888 3.6127212 2.1650622 0.7013229 -1.979511 -3.098172 -1.6930053 -1.5766068 3.4735181 2.702118 -1.2603585 -1.0873235 0.31228065 2.04788 -0.38411245 0.19421409 0.10008407 3.9307303 -3.8749125 -0.65811664 -3.5367765 -0.8232686 0.5952383 -1.1934367 0.58256954	2-isopropyl-6-methyl-4-pyrimidinone is a pyrimidone that is pyrimidin-4(1H)-one substituted by a methyl group at position 6 and an isopropyl group at position 2. It is a metabolite of diazinon. It has a role as a marine xenobiotic metabolite. It is a tautomer of a 2-isopropyl-6-methylpyrimidin-4-ol.
71296172	9.666622 19.284739 4.6533785 -11.827893 -6.3054867 -29.29653 -12.512669 4.586129 -2.9701009 13.388519 21.605034 -17.010866 4.7388124 15.883331 11.039658 -9.955196 15.872665 -0.8396849 -42.661663 16.501833 -9.209406 -23.348524 -10.32274 -17.080366 -18.617449 4.001696 11.813023 28.69182 -7.8749967 -14.917961 1.5318738 -8.009995 -3.693784 14.110422 33.10012 8.259711 -0.88008904 13.220122 3.056759 2.5706196 -6.3585267 0.39657065 -0.74844384 -5.8728065 -6.68732 2.5031235 0.06693308 3.7797604 -2.7825983 18.77016 17.6801 2.834434 10.525165 8.416974 8.484482 0.47595322 -11.421863 9.525426 -1.022532 -8.348581 3.2925003 -15.225878 -2.054809 20.587513 -3.2759311 1.003542 10.956259 4.3960094 6.599027 -14.076607 9.507028 2.961343 -18.360794 3.8898942 -3.69342 -3.99161 -25.569199 26.209055 8.597457 15.292863 -11.358885 -2.5364218 -2.4761736 16.705448 6.3549905 -8.340859 0.87533206 -3.9641416 26.691576 -9.179894 4.3217163 -2.21915 4.9267488 0.82747793 -3.223187 1.8347236 5.814789 3.5885732 -7.612224 -0.39585078 13.971886 -6.631612 -21.368263 -4.8554854 5.11122 11.995579 -4.4361863 -0.32408345 4.4100575 8.214296 -11.258408 0.6342407 -11.157596 -9.176408 16.106977 -8.904901 -13.609715 14.559892 17.023972 22.729214 22.03009 0.20508409 -3.8022268 -0.8876545 17.656414 -38.370983 26.093115 22.584768 -15.458907 15.398517 11.127632 -1.1718214 -21.875475 16.421717 32.084366 0.010401122 3.8179183 -3.7684872 28.010332 18.688963 -8.783005 0.4888399 3.3763707 9.795256 28.289482 -30.605755 -11.849624 17.71293 -17.143105 -2.209524 2.9997365 -0.21642856 -25.75118 10.682502 4.382171 1.6078329 13.716787 18.329384 28.570063 -9.8122835 -26.489758 10.7952795 -2.9044006 -10.314745 15.302816 -2.0898316 32.824215 21.493362 -14.420044 -0.34665787 2.6270096 27.634525 5.4396787 3.058735 -9.260414 3.494472 23.691963 15.718717 -11.101226 -6.62263 -1.5981793 1.292718 -26.36493 -3.4358065 9.27948 0.310469 -10.0142565 -4.248087 3.3965483 6.680216 11.597676 18.140858 5.930089 0.073402 8.645567 11.565502 17.687935 -1.3868768 8.18445 6.0499554 7.7667418 0.05639784 6.6957073 11.34251 5.1110744 -6.099725 2.436096 -8.7738285 10.12699 4.45578 1.7375689 2.80933 2.2284906 -12.226269 3.1946504 3.0391862 0.7298149 -6.6043997 9.572003 -7.245012 -1.283748 5.3266196 -10.303059 10.11107 -20.121067 -1.9091275 -14.522654 3.112011 3.409915 9.477212 9.575001 11.421459 7.8086863 -4.6395674 2.445511 -4.22436 10.339312 -6.1448874 -19.754148 -20.396338 -9.696811 -3.3380816 -1.4611714 -6.6761775 7.8471546 8.992358 -5.451302 -5.562743 -10.146943 6.054484 10.445173 9.602761 -2.1115506 7.769632 3.881927 -1.3264033 9.332848 -12.014853 -11.993577 -3.643331 -1.3035073 -13.735703 -5.263589 -4.0688825 -1.0278405 3.4591591 17.914522 3.917155 15.837373 -2.008493 0.66683996 -7.9175396 -1.3596883 8.786265 16.171223 18.856789 0.63306373 5.4457183 11.767666 -0.04614751 -17.17516 5.5463195 -8.8025055 10.709161 16.864973 -2.5158093 -3.9064965 -5.6823673 19.870827 13.102725 11.574267 0.2161843 21.232971 -3.6951578 2.1381786 -17.8825 -1.0010334 -1.9225026 11.526092 8.56381	Papulacandin C is a papulacandin that is papulacandin A in which the (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position is replaced by a (2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl chain. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a disaccharide derivative and an organic heterotricyclic compound. It derives from an alpha-lactose.
5280536	-0.46092555 3.1400275 -0.3634902 -1.7785523 -0.50524545 -5.012807 -4.5307236 0.6255347 -3.4011376 2.7341404 8.021994 -5.2294335 2.883099 6.7129183 4.1196675 -1.2385358 3.6681404 1.3518952 -7.598703 4.0728908 -1.4829589 -2.2902389 0.70083666 -3.9676738 -1.7678264 -0.886567 1.5173827 7.1024647 -1.7676139 -2.17958 0.38752446 -1.070969 1.3306605 2.4695733 3.4919333 3.5986528 1.8399069 0.8505479 1.3723432 -0.5436418 0.008439444 0.7665578 -0.30404624 -3.2841072 1.3998969 -0.91675 4.232492 -3.0542173 0.33835953 1.2870393 4.2383657 0.41682935 1.0371453 1.4709766 -1.5048646 0.6281309 -4.287597 -1.2449651 -0.3900491 -1.0304545 -1.427058 -0.039732292 -2.2078938 2.2058742 -0.12260931 -0.09346634 0.81744677 0.36083972 1.2896488 -1.5339454 2.9019473 -0.4909851 -1.3188729 0.8775146 -1.7487947 -1.8178525 -5.1620536 6.1426454 4.2662177 5.5065875 0.30653018 -2.2239695 -0.12902945 1.0601056 0.24240133 -1.3026159 -3.3655615 -3.0367792 5.5111723 -2.1088989 -0.58581537 -2.4249575 1.9886802 0.23876943 0.7681852 0.41302803 0.965949 -0.40104222 -3.1841664 -0.018019632 1.0052499 -3.5782797 -3.4751515 -1.4359457 0.51536196 2.377965 -0.38891125 -3.6573498 2.5706196 -0.06811093 -2.5208433 -1.6354966 -3.9825702 -2.2415643 2.9083602 -1.369958 0.29655308 2.1434362 0.9573947 3.542455 3.4792843 -0.8412997 0.096776515 -0.6633188 5.086359 -6.3808446 3.8199532 3.2734768 -2.748054 1.2581861 1.5549645 -0.12399368 -4.7472434 -0.042141143 3.7325754 2.0005035 -0.8814745 -3.100432 2.6821938 4.387296 -1.2677647 0.44284678 -0.20387773 1.6838955 5.107489 -5.6536746 -2.1668463 1.265083 -2.7235641 -0.21052712 3.2140875 -1.9839871 -6.9850245 1.7861665 -0.015784204 1.1646984 0.9961332 0.14248028 2.3694463 -3.5139472 -3.0348637 2.0320492 0.5954523 -1.5135965 6.2324653 -0.66983974 4.1016674 4.6432548 -1.7388235 -2.0541275 0.2538783 3.2230809 2.2672973 -0.069572344 0.58055085 0.09076226 3.2478004 0.076885365 -2.8209627 0.6790804 3.253334 -1.1582069 -5.0392437 -2.505629 1.6536883 -1.2732722 -4.511748 0.4420193 -0.9495635 0.38143265 2.8561804 0.29747206 2.2843974 -0.7076261 -0.9705142 1.6795369 4.025807 -1.7764356 1.434776 0.3677123 1.9059591 -2.4788613 1.4609786 1.0087386 0.33774298 -0.1637783 -0.3646248 -1.7137786 4.08514 0.5457327 -1.3211731 3.75209 2.4039028 -1.6131089 2.9458103 -1.4267645 0.415776 0.45155236 0.38756573 -1.966363 1.7853934 -1.6020814 -4.413216 -0.29252905 -3.088632 0.65791917 2.2227535 -1.0590572 0.16285934 -1.1516253 2.1918635 5.5586567 1.3571812 -1.8565483 -1.3539187 -0.90393174 -2.377114 -1.188601 -1.5174321 -2.8614266 -1.2588413 -2.2299755 -0.66795987 -1.083215 0.1481522 1.1068809 -0.47980687 0.54526037 -1.9517353 2.5658567 0.31683913 3.3774164 2.632271 0.28089613 -1.5199854 -1.5734737 2.0490315 -2.2917829 -0.56082344 -3.0352986 -0.12127026 -4.0127807 -3.721349 0.33432078 -3.9706247 1.1646414 1.6984706 0.75113314 1.2540267 2.219816 0.39440578 -2.740057 0.26755103 4.2214103 2.62502 -0.3861512 2.6831965 4.6028996 2.4887786 -0.6884033 -6.6452856 -1.2775819 -4.465867 4.038271 3.5265107 -1.2782265 2.9889903 -0.16692796 3.3732767 2.117447 0.19834797 1.1879025 2.8946676 -0.4935072 1.089756 -0.7496826 -0.016395241 -0.23130025 1.9832244 2.8621087	Coniferyl aldehyde is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has a role as an antifungal agent and a plant metabolite. It is a member of cinnamaldehydes, a phenylpropanoid and a member of guaiacols. It derives from an (E)-cinnamaldehyde.
70788962	-12.415874 26.856611 13.182423 -2.7343626 2.0110574 -76.34739 9.822125 -3.66439 46.94514 16.55732 -2.4719641 -17.469557 -40.34959 29.342194 22.008745 -9.445149 22.842457 -34.77464 -95.01097 44.10701 -24.130188 -60.375202 -42.66153 -16.911861 -35.882122 9.349299 7.857987 24.86852 7.4812007 -23.763308 10.4909525 -7.150364 9.894345 34.197304 68.51158 -1.6362813 -20.309544 40.44377 6.7520175 -0.34909007 -42.77019 16.305157 -9.056773 2.4188635 -10.686132 -2.7476788 -5.025994 26.4001 -2.0545266 83.14307 27.704824 -13.078305 40.326973 3.593795 62.127003 2.4312723 -16.965456 39.698696 -15.929074 -6.303322 16.544767 -27.771036 3.0262957 22.455084 -24.424685 -0.15508962 17.74135 17.6517 -1.6953137 -30.590826 1.05103 16.723576 -43.908047 18.45281 0.033812948 -27.25133 -69.53178 44.204082 -1.7374649 11.929893 -41.031475 -26.127386 -20.547413 12.714652 22.753008 -10.182363 33.604126 7.8402886 30.569975 -13.860615 -7.1431284 -0.31072104 -2.4849203 13.110872 -9.001869 -18.858128 32.02332 11.702791 4.3654857 -15.953977 39.275356 -6.535342 -52.371128 -1.2125118 38.05302 17.897905 -5.8943763 2.0616958 4.2756343 20.262405 -30.261759 25.70448 14.965508 -6.9596095 57.050358 -37.84861 -14.966027 21.340105 40.454998 30.091942 35.902786 14.571339 -41.98326 -14.608602 26.49635 -78.843765 66.24085 29.831646 -50.92177 30.932585 -0.8891938 14.540505 -50.66212 67.08485 82.75525 18.440939 19.030064 -14.778335 58.777653 55.250713 -32.97139 -2.0279117 12.362115 15.647916 83.371605 -27.385721 -29.966587 63.250507 -50.74773 7.6503024 32.96671 17.410141 -36.41893 16.550598 -1.0761896 20.442013 71.798004 37.682835 76.228424 -18.741747 -71.8346 5.640806 -33.18396 -0.12836653 22.372093 -9.216868 108.389114 31.840424 -44.73881 -1.8777307 32.859703 46.057545 29.346382 -6.485428 -13.369525 1.2284769 47.24225 48.89418 -12.3545475 -8.783898 -43.592033 9.104322 -38.43982 0.44410104 2.441697 -16.331005 9.159275 -29.81649 14.247881 -3.4780626 24.25929 21.176737 10.72478 26.995285 5.8685274 25.29753 6.5849032 2.5718777 8.978839 9.8197 4.5339007 -5.410979 21.896362 54.872307 20.663267 -2.5579317 -10.2737875 3.8959947 -2.3659875 30.740778 7.4045873 -12.198077 -30.211348 -16.714428 -21.214537 33.085514 -5.5950685 1.4840924 15.763799 -22.690847 -9.116605 -4.2017474 -0.92575735 35.930916 -16.256723 -37.842564 -38.34492 12.531035 18.874744 19.3673 -0.006304711 10.538425 11.480511 4.896648 -9.88248 5.648448 41.486862 -4.180828 -55.194187 -25.23532 -12.83511 -3.9300897 -2.6393096 -9.899257 32.84555 10.311383 8.151399 -28.245054 -9.731318 -11.940457 13.98732 12.586685 -25.75644 25.000526 24.888882 33.297935 0.70514375 -56.660717 -23.652357 17.761988 -30.115816 -22.377958 8.116973 -6.2014565 8.082109 -14.507495 26.39369 22.135458 40.50507 -7.761056 4.6925755 -1.6144437 5.009182 3.3312554 58.725048 51.38339 -7.6822634 -25.823265 28.203978 25.856981 -0.31382126 -12.150994 10.012115 4.424425 37.096313 -34.459064 -24.280268 -17.10781 48.342144 13.002064 17.610138 -24.218214 66.940254 -8.084456 15.4796295 -58.22996 -10.875238 -16.45109 30.757328 13.504837	Alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc is a branched amino heptasaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino decasaccharide.
4911	-1.1330507 3.5552106 -1.8651755 -1.5137568 2.0508642 -5.2165422 -4.36538 3.657917 -5.370571 4.0187144 5.460543 -6.24251 0.9090006 2.3925931 2.5255141 -3.1160493 1.1570655 0.31696758 -7.445579 3.1096878 -5.5604568 -2.8555152 0.69506985 -7.4384294 0.6693626 1.0316793 -0.702684 4.8285995 -4.074211 -5.59103 -1.0044961 -1.9074713 -0.5041463 6.514776 0.8776145 4.9730873 -0.41814494 5.5947967 0.041659527 1.6971017 -1.9153228 -0.19305778 1.324641 -1.9432393 -4.012682 0.097108155 5.0033894 -2.366038 -1.6122746 4.326015 4.281454 1.3627486 3.1485395 4.32987 -0.5422094 -1.2152424 -1.3748506 -3.596342 -2.6096718 -1.8738565 -1.099612 -2.2462058 1.2384852 3.7077608 -1.9256735 2.5543914 0.29789746 -1.1955659 0.17868334 1.6696486 0.99529576 -1.1598498 -2.7267413 1.4243996 -2.540063 -1.8456794 -2.762507 4.4516582 6.0570526 4.324154 0.65636915 -2.381863 0.19837774 2.4063983 -0.3938042 -1.2445858 0.0025076717 1.8892344 6.287972 -1.0457733 0.4986817 -0.55813307 -1.5186021 1.4657766 0.1702577 1.7158738 3.1044726 -2.3948274 -0.9839237 1.8876593 -2.9459367 -0.9518197 -4.755653 0.5974052 0.06274896 1.7618887 -0.17946374 -2.6333077 -0.19108771 4.336755 -5.6487 -1.2353328 -4.498469 -4.4243646 2.5551693 -0.6009046 2.9366353 4.597289 -0.1657555 6.957218 3.6720746 -0.021660239 -3.7527142 -3.5792234 5.266274 -5.093646 6.2772603 3.957782 1.2355026 3.9184868 7.25296 -0.69321615 -6.496328 4.475876 4.1963663 1.6785717 0.7272659 -2.6452394 4.804844 3.135202 -4.4591227 0.028521806 -0.8655852 0.7227231 7.214877 -5.4265585 -2.482336 3.8827384 -4.0937414 1.9570365 4.870241 -4.4712944 -5.0079107 1.1411617 -1.2806888 -1.332389 4.0063014 0.47883636 4.1002717 -3.3212304 -3.0461605 -0.73860204 -4.911683 -1.4371263 4.3685412 -2.5384212 7.157967 4.2598104 -5.2970595 0.05354765 3.4992366 2.0861232 3.7526526 1.4441371 0.3615976 -1.1696703 7.3252907 4.0907807 -6.767977 -3.3463352 4.456039 1.7936894 -5.358914 1.1480174 3.7100189 2.0773628 -3.752388 2.9204779 0.21722539 1.3047668 5.1678696 2.4550562 0.32195222 1.0027363 -1.644624 -2.8022742 3.6666846 1.6911638 -0.2695202 -0.3895377 -1.6534097 -7.9006243 1.3733985 4.163256 0.90013605 1.2008946 2.2362726 -0.14237887 3.210609 4.589952 -3.561925 4.5516167 3.4584582 -0.9898364 4.6978364 1.318516 -3.481157 0.011090865 0.84907365 -2.8171046 -1.6248904 -2.658433 -6.858364 1.4619504 -6.8103795 -0.84922737 1.8912144 0.9505923 0.7502567 -0.87316513 1.8294436 6.7628694 -1.2348403 -2.332016 -0.10709372 2.452312 0.7444556 -0.050221555 -1.6725812 -0.016317679 -0.31893396 -1.5894923 -0.52469456 0.63225794 -1.7526178 -2.415712 5.7869596 -0.47408324 -4.902737 1.9338616 3.194837 2.9228778 2.7351565 0.7742631 -3.622874 -1.8177603 3.3408453 -2.7657313 -0.24820149 -4.5755267 2.0825949 -2.1937885 -2.3959713 0.43915698 -0.899542 -0.08397524 0.90009534 -0.04633771 2.6302373 3.0643587 0.9615595 -2.3209567 1.9220566 5.817062 7.64502 -1.9422858 -0.564549 1.6461986 3.2893407 -1.4168794 -6.6421337 -4.222197 -1.931131 4.3094 5.322669 -1.2807531 5.4963603 -1.9618946 4.0137873 1.2197057 5.2076316 -0.053076506 6.315408 -2.478767 1.309197 -5.826558 1.8599287 1.4097636 3.5404305 4.1121135	Probenecid is a sulfonamide in which the nitrogen of 4-sulfamoylbenzoic acid is substituted with two propyl groups. It has a role as a uricosuric drug. It is a sulfonamide and a member of benzoic acids.
74663	-0.9684956 2.4429746 1.2279594 -2.3354208 0.65128857 -1.7042289 -2.4713047 2.169694 -0.6605276 1.9090654 2.0166898 -2.6263738 -0.19454531 3.8172164 1.4287654 -2.0462346 1.1268092 -0.00778481 -4.8719444 2.2101536 -1.9957434 -2.97639 -2.2559605 -3.238024 -0.403757 0.8129324 0.10707049 2.8507404 -1.6579229 -1.9251282 0.2910636 -0.93284404 1.2541387 0.8650864 1.4930284 2.5984306 0.39807153 2.6803503 -0.23129204 0.47690344 -1.6365359 -0.9672729 0.75759065 -1.515088 -0.5932858 -0.025334924 2.6505814 -0.097212076 -0.26979566 3.8744218 2.3875177 -0.16151577 1.7662013 0.9314329 -0.10676289 -0.21575506 -0.9735684 -1.4807954 -1.1522968 -0.5711509 -1.4696053 -2.3621747 0.5663805 1.1921694 0.16687463 0.99348843 -0.40944964 0.17012069 -0.7434901 0.21396247 0.4782132 0.07666634 0.24451602 0.502905 -1.2868941 -0.7341039 -1.8017523 4.2103386 1.2323484 1.1928611 -0.0421785 -1.5975753 1.3253521 -0.9078336 0.8007947 0.39073774 2.149095 0.07494649 3.6698678 -1.4520763 -0.59828866 -1.2301409 0.48103777 -0.93496245 0.7104907 -0.6922475 0.40493932 1.4258189 -1.6047286 0.7231642 0.10807711 -1.229063 -2.7145717 -0.86279887 0.71285856 1.0067225 0.93318367 0.2346121 1.8333122 -0.12575354 -1.6001668 -0.06275162 -0.7076844 -1.9786763 2.8077054 -2.2180657 0.25123453 0.03047914 0.5815014 3.5772085 1.9403881 1.336896 -3.1577597 -0.7583796 1.5670737 -3.0072205 1.7992839 2.0187323 -0.7628923 1.679447 2.1925988 0.8975972 -2.6318285 1.7537014 4.293698 2.422584 0.20356122 -1.4164579 4.070398 3.257776 -2.057167 0.5800875 0.67561996 2.256951 4.565371 -3.9652965 -1.0369145 2.4038 -3.8174229 0.9625995 3.6526868 -1.2122911 -4.415046 0.80649126 -1.5694095 0.46794286 3.595855 2.0443802 2.4403994 -2.7654488 -1.7170453 0.56682867 -1.3204179 -2.5808966 3.3073552 -0.51373655 5.1291556 1.4226489 -1.2936649 0.3311227 1.3397202 1.3819867 2.3771496 -1.2885302 -0.69433653 -0.5784006 3.2597697 1.1332546 -2.0833228 -0.16831443 1.0870466 -1.3032602 -3.613634 -0.30338666 1.074803 -0.39642882 -0.7249713 0.75238913 0.06097561 -0.22598895 2.600264 1.2432239 -0.87155783 0.8887725 -1.794324 0.0690739 0.4928081 0.1330704 -0.13643016 -0.14502111 -0.5258293 -3.057462 0.9010861 3.0965173 0.0069951788 -0.5837519 0.15956356 -0.5940843 2.2916408 1.970098 -0.4456159 2.197399 0.83484054 -1.2353042 0.3339125 0.47050995 -1.1268985 2.5692728 0.58058405 -1.9896307 -0.3732652 -2.0946972 -2.5444808 0.6746603 -2.537105 -0.7109103 2.2665684 -0.0050818324 1.0480478 -2.0472546 0.80947614 2.6961148 0.8745977 -1.0631661 -1.3669007 -1.2078131 0.45155454 1.035636 -0.99618053 -0.3208199 0.007741034 -2.3185525 -2.1465359 -0.30585063 2.4006088 -0.4942068 1.0139723 0.41390997 -1.1283207 0.962127 0.9497355 1.8093548 1.179313 -0.100891285 -0.58858705 -1.6200719 1.8335423 -3.1125515 -1.3262041 -2.7147686 -0.8563821 -2.3515038 -0.78186095 1.5276515 -1.5126443 -0.39910728 0.34589028 0.31097513 0.79167247 1.4392738 0.3388726 0.24409638 -0.03628932 2.3903399 4.314925 0.42533183 1.2475787 1.0119386 1.0042675 0.30210486 -2.720618 -1.7271703 -1.2837442 1.7767433 2.6272204 -1.9161217 0.37124205 0.054347023 3.432491 1.6139491 0.42158175 0.8155358 3.2572556 0.2068733 1.6729845 -2.3613822 1.2592204 -0.20967318 1.2320042 2.2678742	2,5-furandimethanol is a furan carrying two hydroxymethyl substituents at the 2- and 5-positions. It is a member of furans and a diol.
54682461	-2.5294116 9.327476 -3.4260788 -5.767563 2.4266126 -8.135376 -13.676207 4.898047 -9.101287 6.9297423 13.683904 -10.552296 1.9018173 12.979212 4.053476 -4.8696065 7.011184 -0.30597267 -17.997972 6.672643 -14.457045 -4.529759 1.166568 -10.2591305 -3.7627482 -1.5269104 0.104970954 13.073823 -3.5086243 -7.062867 -3.720623 -2.2304733 3.331678 8.910797 0.14408854 8.253912 8.776366 6.2562385 -0.65728617 -0.83425355 -6.2513046 -0.9193798 5.479002 -7.439662 -9.658846 -6.18526 13.177265 -7.6471276 -1.5280801 5.5832834 10.99198 5.58961 7.870158 4.04906 -5.1277246 3.126028 -2.7336566 -7.676482 -8.389384 -3.2114413 2.8290298 -3.0329967 0.23200709 5.2052784 -0.68259615 4.1843734 2.3736854 1.3207303 1.8847655 4.4702535 -3.0539513 3.9074185 -4.5999784 1.9763887 -4.1936083 -2.4350874 -3.9239001 12.702828 12.770512 10.575514 5.5612493 -4.0863333 2.4802752 4.1260715 -0.30768818 -5.3920755 3.734784 -2.7174335 18.321062 -2.8561757 -3.9922533 -12.078631 -0.98079354 0.02884265 0.89868456 5.1947474 5.488808 -0.7578613 -10.161041 3.8414378 -1.8229024 -5.3754654 -7.9741325 -3.2568877 2.5098927 5.0413327 0.6568902 -4.112971 1.2418524 7.2754836 -11.264591 -5.210122 -5.5103626 -6.05414 5.2138305 -3.9505243 2.0840774 2.107577 1.5101359 12.294421 6.9380126 -4.613188 -11.753883 -5.525582 11.930205 -13.303801 12.858392 10.507232 2.6052501 6.317397 12.665227 -3.6592593 -15.798578 7.0748754 13.011402 6.6210136 -1.3270081 -8.16719 6.1175575 8.157015 -6.0206084 1.4449649 1.3181964 9.298645 17.227638 -17.07873 -7.2964053 6.880934 -11.937675 2.9349856 12.013607 -11.129793 -17.000792 5.285107 -4.441552 -2.5507815 7.458874 4.94036 2.9013317 -11.33148 -0.73632294 -0.2922693 -8.956896 -4.7156477 4.316915 -5.349991 19.16108 4.792469 -7.1080384 -6.098588 -2.1114218 0.60549337 12.377305 -1.4578297 6.440591 -8.975196 12.2346525 1.266368 -10.709072 -1.036566 13.405009 2.6038153 -9.248978 -3.268081 11.81448 3.9521606 -14.174537 8.333981 1.3899552 3.7828372 17.139778 4.5813065 -0.35246545 -8.067841 -4.0241065 -5.990025 8.123668 -0.14595538 -1.067417 1.7139366 1.8284856 -14.671021 4.920228 8.178335 -0.2183821 4.885437 -0.68267864 -5.3440843 11.262998 8.117353 -4.7996025 12.155375 4.3587003 2.0756657 10.31153 3.4822338 -7.0055065 5.418631 -4.3650994 -2.4718626 5.834636 -14.7851305 -13.254014 -4.621239 -14.541724 -0.6629553 8.969208 -2.9761481 3.2959309 -3.13271 3.693525 19.01971 5.48231 -6.8442817 -0.8131891 3.9218957 -0.964196 3.7086072 1.75513 -3.4784575 0.51846933 -6.83778 -6.551816 4.020171 -0.85966074 -3.2072988 9.912837 1.0069793 -12.189814 1.8364149 4.8742437 13.562744 10.970514 -1.0511394 -11.5550785 0.30026937 7.901114 -7.8994613 1.0608858 -10.185821 -2.0373814 -3.695613 -7.5797467 4.980497 -7.9838004 -4.694325 -0.9850385 0.30814356 4.308826 6.3361607 4.992264 -4.047072 3.1596076 14.047631 21.567738 -7.884612 3.961997 8.619405 2.5826664 -4.013034 -16.857681 -10.719257 -11.578083 14.13755 12.766548 -4.36153 2.5607166 -5.488379 9.700995 1.6770025 9.242745 3.5574832 14.380273 -5.788592 4.009594 -13.116513 2.9518492 5.6983147 2.449229 8.57641	Tipranavir is a pyridine-2-sulfonamide substituted at C-5 by a trifluoromethyl group and at the sulfonamide nitrogen by a dihydropyrone-containing m-tolyl substituent. It is an HIV-1 protease inhibitor. It has a role as a HIV protease inhibitor and an antiviral drug.
52921641	3.4082334 14.726588 7.8989625 -14.419881 4.9599247 -25.15058 -4.6150117 9.639036 -1.383315 8.901976 10.356022 -18.626774 -5.7400985 0.45037952 1.6507155 -9.483328 1.2258391 4.0148497 -37.07879 7.752618 -14.944734 -18.499962 -8.159457 -27.969547 -12.978314 17.153816 3.547965 18.9553 -9.483877 -13.964807 4.626699 -10.468945 0.6124432 17.698162 27.12563 10.98796 -13.332926 32.813103 -3.133344 13.108569 -13.412448 -15.896617 -2.9281511 -2.0349464 -19.975578 0.034938037 -5.9353952 11.93977 -2.270568 29.242052 18.251451 5.6659813 18.807728 9.9632 20.799616 -12.815034 0.24042648 6.139909 -1.0440545 -8.086251 -0.7638816 -26.35657 3.3671887 26.941525 7.5157666 0.036732398 1.6382825 0.3967719 4.181858 -11.431501 -0.059237346 0.05306399 -14.760147 14.527315 -3.6857417 -3.3845334 -14.789907 19.898014 0.39919245 4.665719 -19.559843 -8.774032 -1.9292848 15.865316 7.9756913 -2.275286 13.664857 7.394169 28.207504 -14.335648 4.9035244 10.78254 9.896689 -1.4811245 1.2219371 -5.927241 8.346133 3.3640823 9.152255 12.267141 17.592186 8.699777 -19.620155 -1.394712 -7.19813 13.3045 2.495052 6.284811 8.348012 19.414038 -14.89987 14.952263 -10.769621 -5.937019 14.680006 -9.853776 -8.913623 11.73382 19.953896 24.241331 29.95691 10.205976 -22.285921 -3.0797086 12.973904 -43.320282 25.05758 26.333155 -8.472436 17.715937 20.587536 -9.851656 -15.195208 19.605398 29.797733 -2.2145548 13.002537 1.795672 35.267094 8.64151 -18.99541 2.7496858 6.115271 12.4574 38.08528 -33.084145 -16.279476 32.556034 -25.854162 4.027072 14.0893135 2.3429284 -19.049707 8.975198 -11.21692 11.931547 24.071798 27.243355 42.25108 -5.014244 -31.900784 5.774493 -16.422384 -14.728478 20.035557 1.5491909 33.55848 22.089111 -15.326801 13.466017 12.870636 26.013027 2.927088 -2.0729644 -7.686855 -0.055562302 35.39065 18.986326 -25.941332 -26.35536 -7.067046 5.2900567 -17.267387 3.2640164 15.058561 5.977697 -0.14231688 -7.025671 12.79089 16.18946 9.807414 27.582006 -4.4981384 3.4438727 0.038573146 9.47958 2.5460134 13.659017 12.182585 4.1664195 -9.926606 -2.5044332 10.718092 16.326504 8.170779 -15.84413 -1.8634329 0.48354095 0.17031233 6.826552 -5.64847 -3.7692513 3.756929 -20.898338 -4.261411 5.634304 -14.277225 -3.0209756 19.53808 -13.065501 -8.421476 9.69678 -8.594938 15.790906 -35.872147 -3.5491261 -18.14853 1.8085123 -8.23469 18.381947 -0.051733628 4.80963 -7.4241886 -6.674864 -0.15265125 0.2728786 29.581684 0.818369 -19.867422 -3.2457523 -5.0010505 -9.006506 6.2280726 -6.9596686 14.6688795 10.281062 4.5918417 -11.675276 -9.345911 14.043256 13.542537 1.1057241 -6.9376645 9.462337 9.450555 0.07505691 11.817665 -25.097996 -19.311083 -5.1887283 -2.3280213 -15.437254 0.6147659 -8.810601 12.355341 -4.3826127 8.820438 -8.092764 22.298594 -7.789291 -9.417961 -6.6821585 1.5555011 4.4905186 13.906528 33.602455 -8.313672 -12.139988 20.077404 -2.7158773 -8.175157 -3.9644263 -4.1088424 -3.2043886 25.6418 1.784164 -2.9086335 -4.609379 22.353243 14.423052 18.290134 0.71707106 25.609795 -1.8162272 10.545384 -23.510754 8.2630205 -3.5384095 14.46564 11.607926	Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-docosanoylsphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.
56927722	-5.7750344 13.837836 6.924822 -0.9367764 0.9720696 -38.692448 4.69908 -2.174345 23.885763 8.070798 -1.8903272 -9.370925 -20.521395 15.936474 10.864416 -4.2073603 11.542397 -17.074207 -48.145863 21.974726 -11.878856 -30.058743 -21.061466 -8.441042 -18.227076 5.042378 3.4266229 12.023327 3.978505 -11.50203 5.0361457 -3.1264153 5.240228 17.079622 34.743393 -1.0382774 -10.1824255 19.693184 3.2932253 -0.25163293 -22.107344 7.4382815 -4.5416594 1.4317839 -5.251411 -0.84041107 -2.350282 13.058506 -0.9821878 41.53794 13.444928 -6.3143363 19.93203 0.9065169 30.57793 1.5895529 -8.678528 19.512632 -7.7171783 -2.942474 8.056809 -14.132342 1.3182492 11.168436 -11.788048 -0.5771482 8.229408 9.356755 -1.715703 -15.87775 0.76263463 8.52892 -20.642548 9.295517 0.6921791 -13.591995 -33.70332 22.384792 -1.2969475 5.509089 -19.226809 -13.220185 -10.00236 6.027137 10.639544 -4.415271 17.328085 3.7288747 14.6615095 -7.073086 -3.1412835 -0.8666577 -1.3994217 5.624982 -3.7458637 -9.466937 15.849406 6.462174 2.0440772 -7.951037 19.134645 -3.146489 -26.133831 -0.392995 19.801497 9.166081 -2.2182994 2.3564026 2.3809361 8.9088125 -14.90354 12.880449 8.518117 -4.0757422 28.52039 -19.17897 -7.6283984 10.216566 20.324057 14.900448 18.171206 6.945972 -21.54721 -7.4082665 12.206997 -38.9075 32.092403 14.737602 -25.798235 15.244941 -0.85196114 7.204757 -24.279312 32.299313 41.7311 9.311422 10.155475 -7.2417765 28.633482 27.36302 -16.571016 -0.47231823 6.855806 7.2484527 41.5421 -12.463441 -15.576459 30.90278 -25.389938 4.0543013 17.232428 8.39979 -18.2871 7.911706 -0.84766495 10.6434355 35.929558 18.300982 37.486454 -9.573739 -35.096764 3.2962348 -15.930823 -0.22049683 10.92478 -4.4196005 54.61804 15.305961 -21.28592 -1.1446147 16.338165 23.029444 14.504556 -3.525966 -6.5260444 1.4435657 22.68705 23.561102 -5.728796 -3.290492 -22.139835 4.335174 -19.457201 -0.17263913 1.1843033 -8.598399 5.5210238 -15.419881 6.6993227 -2.1601243 12.157631 10.668284 5.070563 13.566953 2.8003392 13.204054 3.1577353 1.5027734 4.2861495 4.497258 2.899812 -2.2536674 10.977437 26.80547 10.484791 -1.1988176 -5.581449 1.8275586 -0.7656332 15.505457 4.11695 -5.4306817 -15.4784355 -8.124814 -10.873978 16.181532 -2.5896878 1.2745475 7.9751816 -12.223932 -4.7112613 -3.270161 0.095038906 18.13931 -7.7163463 -19.522358 -19.045334 5.434746 9.99052 8.538483 0.665496 5.1186137 6.239826 3.504359 -5.611026 2.2041194 21.158817 -1.7893705 -27.09077 -12.464364 -7.432746 -2.9070807 -2.2378082 -3.9029782 16.80853 5.4915447 3.7877893 -13.940759 -4.5955906 -6.1348486 6.891389 6.336863 -13.416901 12.740465 13.382696 16.999468 0.16164593 -28.431225 -12.366933 9.131677 -15.679317 -10.791462 4.2797904 -2.2549505 3.7331095 -7.1717315 13.686863 10.098793 19.488705 -3.049782 2.2349467 -0.48211506 1.8093654 1.3111194 29.379261 26.468628 -3.2076194 -12.912521 13.740129 12.679041 0.48291802 -6.6008363 4.555631 1.6360769 18.500038 -17.1136 -12.412306 -9.113383 24.1768 7.0790315 7.6170535 -11.748372 33.570164 -3.7079408 7.4875436 -28.541628 -4.7633176 -8.349486 15.128388 6.7503734	Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc is a branched amino pentasaccharide consisting of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. It is an amino pentasaccharide and a glucosamine oligosaccharide.
44520707	-2.3271275 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.2751307 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.50187665 17.737724 0.6898062 -5.2229047 11.170491 -4.5837946 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.128675 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348852 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.8849636 -6.885982 9.922898 4.7550173 -0.08778374 -4.358305 11.021786 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041644 3.8765008 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976498 18.285799 26.465322 6.0833225 7.5749354 -4.065649 17.140242 16.221905 -10.916313 0.7550254 5.9930053 4.4381943 26.932388 -7.2063165 -10.398538 18.721073 -15.5276575 3.4320884 12.275757 4.8924317 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.24226 -21.038948 1.776036 -9.642932 -0.6868724 7.006269 -2.864933 35.146343 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892763 -3.8947146 -3.8307428 2.0962124 14.157764 13.696691 -2.9476354 -0.74037 -13.8894005 2.8463154 -12.124666 -0.4190532 1.3232123 -5.320441 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778345 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.65585315 -16.437561 -7.2368507 -5.533235 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576841 -2.7598069 -2.5699902 3.8585749 3.9902976 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.997363 -9.8645935 -7.671033 3.9322753 -0.30997434 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264681 -0.6336341 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-glucopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-(1->3)-galactobiose and a lactose.
71296187	1.6730055 2.883909 2.1386259 -4.4056945 -3.911954 -7.2886214 -0.8519235 2.7836092 -1.7423384 2.097679 3.5239828 -4.535687 -0.11844127 -2.252585 -2.9444482 -3.3397892 -2.2633038 -0.044429563 -4.0100665 1.6731932 -6.829311 -5.7907677 -3.6457644 -5.899219 -2.1781454 3.5416055 2.8552973 3.02463 -1.8144615 -5.170788 -2.9444363 -6.130226 -0.052068178 3.5519767 3.0528564 2.4264379 -1.0588185 4.6089835 -0.7721697 8.733366 -3.682525 -2.5861077 0.7536887 -0.10424253 -3.8581243 2.2573173 -0.25064418 0.8551439 -3.6411023 2.1251917 6.292326 1.1750566 2.1526752 4.106427 4.1937647 -0.039289653 2.703013 -0.67038 -1.4110415 0.06095869 0.13546872 -2.9802256 0.78449994 2.5150716 -0.8060327 1.7632102 3.2883358 -0.21984145 1.986781 -1.3111436 2.7474833 3.9180427 -4.2114244 -1.4292833 -4.6303873 -1.8218747 -3.049316 -0.92917395 -0.79354113 2.5971923 -3.525404 -5.2095156 -1.6101407 1.2608215 1.7186255 -2.715137 -0.3787827 5.765682 1.2437434 1.4210336 -0.7209747 1.3250775 -1.0770572 1.7394892 -2.6010926 2.7485712 1.251936 -1.0115849 -2.4192803 0.32747453 3.2137337 -0.14283179 -3.57793 -3.6986017 -3.5675182 -1.1783742 -2.0859919 -0.8793334 0.16716847 2.7969298 -1.7940594 -2.1440241 -3.3321543 0.7698306 3.0373769 -0.4414068 1.876369 0.25381264 3.3483856 2.5957353 4.888807 -1.1481581 -3.744955 -2.0713573 0.019992411 -3.6150384 4.5254564 6.949818 -0.027310848 0.015066848 5.163919 -0.7149286 -4.082528 1.6748452 3.7980514 0.7909217 1.2716972 -0.87765145 8.714781 -1.5565617 -1.2844613 -0.42048085 0.50827014 5.644827 6.177433 -6.185567 0.16220677 2.8259196 0.6398265 0.8598155 -0.23327339 0.72336733 -5.4259996 -1.5658242 1.349641 0.6037191 5.5780315 2.3277884 3.625518 0.45744625 -6.7133603 2.5047543 -0.5027962 -5.1773195 1.2735398 -5.652635 4.5291357 2.2490244 -4.0112424 2.867593 -0.40278447 3.6865876 0.5515028 0.78536046 -0.15606749 -1.4951432 5.9752345 4.9048 -1.9270214 -7.6413155 4.608794 -0.11954306 -4.441382 2.2314444 1.6762935 -0.56370515 -3.1806202 1.7786497 2.5353456 4.479976 4.9910283 7.124709 0.6644108 -0.8234136 -4.088896 1.2821822 2.5794559 2.8454876 -0.20121305 -2.5240335 -5.2361317 0.24423087 2.4192145 4.300134 0.003020309 -2.3457298 2.5284808 1.7070441 3.1017892 2.7847643 -0.3071209 -1.4565244 -0.3219468 -0.6027271 3.013268 -0.18873611 -5.615708 -2.6946049 2.9350398 0.5285889 -0.18435147 1.8852943 -3.3526514 2.8418086 -7.9567246 -1.0630519 -0.3413729 1.6236309 -4.6432314 2.2396321 0.18519339 2.9805045 -3.7705033 -1.8262837 3.0507598 -1.1686088 4.605322 -2.1040964 -0.7891818 0.2517474 2.408336 -0.023289025 -1.1028688 -1.4563495 3.6444843 -2.4729378 -0.2613258 1.9819156 -2.6505208 0.76095986 5.315748 2.1775882 -1.9847101 3.385268 -1.5044938 -0.10553872 4.217457 -3.283543 0.29303682 -1.0124924 2.785849 -3.766474 1.3046846 -1.0584931 -0.11827884 2.4199471 0.8017914 -0.70060146 4.826586 -3.5927947 -1.2067773 0.7980974 4.1027756 5.269534 4.88341 2.1143847 2.2003336 -2.3291628 -2.8518357 -1.9604836 -2.7935083 -0.63091695 -2.325818 -1.5915098 5.3087335 -0.33513048 0.44126505 -0.6526056 2.6808786 0.45843488 9.0045 1.4053732 4.02598 -3.9624827 -1.399014 -4.9969883 -1.3720313 0.09875673 5.984241 2.0957682	(-)-threo-isodihomocitrate(3-) is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (-)-threo-isodihomocitric acid; major species at pH 7.3. It is a conjugate base of a (-)-threo-isodihomocitric acid.
146026557	4.352705 15.723334 -10.013203 -17.64618 -7.1929083 -6.8032994 -15.453623 9.917141 -8.743704 8.330457 12.888597 -29.002556 6.0794897 33.11333 5.833457 -13.961314 10.940685 -1.1794074 -23.578913 6.369574 -13.062236 -10.668654 -3.726835 -22.750721 -12.965344 7.0768514 0.45862958 24.16522 -12.346121 -9.314948 -4.085002 2.2153416 2.8067284 17.330488 11.345403 14.552678 -0.9017352 13.377852 -3.8489006 5.274648 0.96043026 -10.72127 -3.9018407 -16.947098 -12.41704 -5.3926024 9.190208 -7.8812685 0.9892471 14.241431 12.927501 -0.18161114 11.159362 18.70069 8.455305 4.229499 0.7871788 -6.814584 -3.6730971 -1.3778856 0.44266686 -17.117323 -3.0532947 19.02895 -2.7264328 0.27723038 3.7934518 9.121225 1.878223 -1.221173 9.678683 6.122581 -20.001038 -1.9924881 -8.374391 -1.3509629 -11.777128 18.561039 20.801651 17.673338 -2.2724345 -7.226048 4.77593 9.4324 3.8891387 -2.2726648 1.3898643 2.681566 20.320917 -11.882117 -13.338234 -1.8813841 7.7889876 -5.643596 -0.5379412 8.547859 2.2330906 3.9595525 -4.881959 10.954671 5.9877043 -18.055483 -18.44772 -11.111147 -5.56374 5.784968 1.4814534 -1.7716603 5.3831286 6.1368394 -10.709247 -0.61949843 -22.652681 -7.876588 2.3668916 -8.055013 2.4857514 0.33601296 8.1725445 23.213512 20.907927 -1.5244557 -12.074431 -3.514736 9.179141 -22.109444 22.073193 12.012564 -9.018775 6.0603733 20.049538 -13.944864 -18.715101 -3.7137344 21.921926 4.017415 0.33159906 1.8720343 27.44943 8.547152 -18.60306 -4.227713 -7.65569 15.323841 13.700406 -27.02865 -7.7143016 5.893278 -21.97775 6.183682 5.508347 -9.194187 -40.335846 9.122218 -4.392593 -4.623826 10.076127 17.740011 13.792441 -14.272196 -7.8692975 9.613466 -5.335373 -16.075901 10.924529 -1.5105687 10.856621 12.239168 3.4516978 2.5391886 -3.118713 7.7736974 4.881694 -2.288418 0.049897507 -9.744372 20.156664 9.086356 -10.151844 -6.9014487 13.739204 -3.553612 -11.331482 -6.3713894 18.229856 -2.7568157 -21.03962 12.7865095 9.592402 11.813167 22.462128 16.637276 -4.660565 -10.110612 -4.998393 -1.283946 3.3057783 -4.466999 6.83022 -3.13688 -5.305021 -7.7176366 8.150259 9.607139 -9.002577 -5.0576534 -2.9277134 -7.770952 15.670523 3.8384767 -2.0358198 19.202688 9.012005 -1.9677104 11.395766 0.0693586 -1.4596303 4.813496 7.6424694 -3.0037026 0.15557463 -12.2055645 -15.959074 4.26073 -29.328844 0.6954616 10.880787 -10.370771 0.64259034 -3.6954765 3.9895563 13.326781 2.7200174 -24.262646 10.476883 0.7453931 15.077085 -0.034807555 5.765599 -1.364106 1.5061045 -5.5988984 -4.2780085 -5.2580147 2.6505291 -2.4992645 4.739846 1.4352865 -6.40865 3.2753117 10.70636 8.84685 5.059296 7.0923557 -4.988722 -1.1671648 19.479153 -8.459436 -2.1761808 -15.77086 3.4471545 -12.572524 -12.175213 7.1582303 -7.870738 14.872337 6.1620216 -2.4389539 2.6778865 2.352006 -5.8770623 0.8608587 12.379464 14.5985775 13.881243 -2.8317945 7.1450243 12.029334 4.084023 -11.06644 -23.222664 -4.3685184 -9.412825 6.290401 14.488378 -2.3540246 -0.23898628 -4.0585213 15.83352 -4.644058 8.043758 6.1529427 16.981718 -10.932295 0.8151661 -16.464064 6.3380194 8.15247 2.3921096 9.021577	Ferriheme a3 is a ferriheme consisting of a tetraporphyrin derivative coordinated to a central iron. It is a ferriheme and a heme a. It is a conjugate acid of a ferriheme a3(1-).
66259	2.0995417 1.5071071 -3.150679 -1.6113658 -3.9340775 2.430578 -2.7006643 2.605207 -0.5198879 1.337057 5.0055995 -4.516106 2.343027 10.781331 2.043214 -0.57603806 9.242181 0.60883486 -8.010747 1.3069584 -3.574955 -2.9000487 0.8981592 -5.394561 -2.4165487 -0.8230547 0.9457456 7.9934044 -3.6923227 -1.2842183 0.9709838 2.076165 5.483719 7.138267 1.9629816 5.351083 2.5580904 0.5767506 -0.7583849 -1.0204327 0.52007985 -0.25299978 -0.14746407 -7.2847342 0.018998265 0.5407841 7.417317 -3.810312 2.027663 4.037787 2.4971461 -1.8869979 4.098234 3.766198 0.66484964 4.2247415 -1.1397908 -3.2479687 -3.480577 -1.0176197 1.7046521 -2.8033228 1.243443 4.6899185 -1.0277641 -2.1734817 0.9167305 5.2327576 -0.17033443 0.93573946 0.9232046 1.7410452 -4.968491 -1.8781657 0.6516398 -1.4539206 -3.4872625 4.6123867 9.879385 4.2498474 0.56174296 -1.7473044 2.033946 3.5860927 0.4759071 -1.604665 1.9319869 -1.106399 7.6309633 -4.0645304 -2.5987804 -2.5034013 1.3049608 0.49718392 -0.54678583 6.1431007 1.2990426 2.6346626 -0.81099665 2.2637365 0.49699476 -7.3195705 -4.331679 -1.3987265 3.2562268 0.432392 -1.1459501 -0.2388715 1.8607783 2.9897895 -4.45651 -1.316274 -4.1331954 -4.351341 2.170491 -4.0878215 0.93384117 -0.89330006 1.4774503 6.307219 1.8448662 0.06844768 -3.778319 -3.9140985 4.6756625 -6.822452 7.623692 1.3084134 -0.7964761 7.0832844 3.434873 -1.2249489 -8.664134 1.3720648 7.231695 1.7971605 0.42812252 0.8114174 5.436456 7.771182 -5.4965363 -3.9461086 -1.2572606 5.313454 4.995374 -7.229991 -3.5985007 3.830773 -6.635439 1.5055398 1.7097864 -2.3731718 -12.169748 2.3899097 -2.4197977 -2.302997 3.7151546 2.6396236 1.062587 -5.842132 -0.8175795 1.4248619 -7.0101748 -3.253981 1.9007288 -1.7480087 5.7457776 6.3834467 -0.5893599 -3.2598395 -0.86293983 1.7028441 4.3012295 -2.3587668 1.7687867 -2.6787279 3.3263197 4.7982545 -1.9903117 3.455762 5.1227455 -2.3813152 -2.9305184 -1.5938929 4.1250367 -2.8741417 -3.6388905 3.564663 0.5211686 0.82931596 4.9409494 2.1541145 0.5052348 -2.7255983 -1.2852675 0.099694125 -1.8581692 -5.5968804 0.0074446853 -0.60154605 1.7562453 -4.806661 2.4805367 1.8202853 -3.728507 2.9890063 -0.8191214 -3.002279 3.7933443 2.1081614 0.17097725 7.2186694 2.0145867 2.318455 4.4936323 1.0986807 1.3642484 3.1790917 -0.71843684 0.49459112 3.1377265 -7.370204 -5.143244 -1.3750312 -6.5533953 -3.2770042 6.293691 -4.9573545 2.9547665 -4.473054 0.96419924 6.6166544 2.0040803 -2.9655828 -0.3092258 1.2015587 -0.6855797 1.7794788 3.3257132 -1.4917942 2.567772 -4.240137 -3.0149705 -0.44952703 -1.1976994 -0.07852216 4.6973467 2.4328544 -2.5704203 1.9206764 1.4297636 6.1674895 5.3541207 0.5881927 -5.2047987 -0.78615355 3.735608 -5.616828 1.9735916 -4.3152995 -1.5370404 -0.5032934 -5.289495 2.5455513 -7.6533585 0.77737796 0.5956644 0.0063355844 2.09753 4.2521505 2.5520349 -1.2834198 1.6512024 5.5824785 6.118751 -7.240275 0.5498529 5.2513013 -0.21492898 -1.2301848 -9.037281 -4.559384 -7.190328 4.018949 4.257945 -4.3609643 -0.7544429 -0.32481587 5.8190913 0.2786442 2.4459898 0.42631787 7.8128624 -3.81549 -0.11631249 -5.854622 1.33712 3.3903139 -0.64839876 0.033082217	Oxymetazoline hydrochloride is a hydrochloride salt resulting from the reaction of equimolar quantities of oxymetazoline and hydrogen chloride. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used to relieve nasal congestion. It has a role as an alpha-adrenergic agonist, a nasal decongestant, a sympathomimetic agent and a vasoconstrictor agent. It contains an oxymetazoline(1+).
444019	-1.302261 2.035963 -1.0568253 -3.8202446 -0.8039819 -5.398086 -0.19959143 2.2131078 -1.2257951 1.4452631 1.6501688 -4.2595196 -0.17002492 -2.614572 -1.2138758 -3.2894151 0.4254536 -1.6739764 -4.5157995 1.6883854 -2.5620427 -3.6956482 -2.1914303 -3.4204543 -1.1720037 0.85667384 2.5640194 2.207577 -1.7326984 -4.591321 -0.33780542 -2.26604 1.0204121 4.274908 1.8457218 2.4013393 -1.605584 2.5424266 1.7831522 4.738911 -1.4715604 1.0749857 -0.68492395 -1.1627382 -5.5499635 0.18593946 -1.0606772 2.5214992 -1.7540447 4.107634 2.3633585 0.7694854 0.87509704 3.21763 3.3718903 0.05042903 1.3752824 0.4365622 -0.34470543 -1.7004907 0.8817346 -1.9398773 3.0771115 1.9032025 -4.240264 3.1541626 3.4119527 1.4787574 0.66050076 0.9076864 1.8730234 2.9471478 -5.067879 -0.22883852 -2.367469 -1.1820371 -3.2076502 -0.22831897 0.8582246 3.3698604 -4.3767037 -3.2936127 -2.8317735 3.4591873 3.356995 -2.2457564 -0.27932933 2.4063392 2.377447 0.66851133 -1.1526152 1.2261353 -0.4514074 3.4387383 -1.05329 0.34955823 1.3994719 -1.3248261 -2.1306772 0.036397398 1.9931623 0.4311701 -3.1509562 -2.5301843 -0.7432346 -1.2843819 -1.8889443 -0.3391266 -0.2083456 3.1989048 -2.578528 -1.0909492 -3.2977273 0.63250715 1.107874 -1.8162256 2.0089407 2.9950016 1.309244 3.8045802 1.2090435 0.25727215 -1.749377 -0.7784766 1.1587837 -3.2440107 5.714428 5.440692 -0.8695306 1.5267112 4.6033654 1.2155094 -4.3381925 4.4735794 3.395233 -0.77692014 -1.3038539 0.29891515 8.842678 1.0367087 -0.8609781 -1.8103735 0.51246816 3.8610013 5.3120065 -6.1264157 -1.8047127 3.408378 -3.73971 0.24424565 0.49205 -0.054134965 -3.6714945 1.3703971 0.5660492 -0.38633963 4.9613404 2.4876883 5.221525 -1.6811057 -6.583453 0.16915868 -1.4973153 -3.491263 1.0112909 -3.5405111 5.816257 3.0548022 -4.1318808 0.5476272 -0.42732513 3.2792373 1.8722111 1.2205441 -0.09793709 -2.4109294 6.8289204 6.0841227 -4.5027027 -6.1435466 2.6279392 -1.6488018 -3.6473405 2.2364604 2.7498453 1.9078941 -2.529385 0.6583757 2.3316662 2.7794936 5.00148 4.050102 1.6777295 -2.2491019 -1.934104 0.8480947 2.6564937 2.2706873 1.5032616 -0.45151618 -3.9220736 -1.4303056 0.5823283 3.4609706 -1.2837492 -1.6490387 2.9427476 2.0009775 2.173103 2.773605 0.41562814 0.604496 0.1537948 -1.8172984 2.8182557 1.4283811 -3.8514578 -1.1389579 3.2062023 0.82093775 0.21836734 2.59853 -3.9966624 2.4823115 -5.2867703 1.1487318 -1.7779654 1.7359314 -3.9732852 3.0520544 -0.22892438 0.85250497 -4.9787846 -1.872438 1.4083809 2.5758898 3.2181914 -0.75240874 -1.519014 -0.43493715 1.7516829 1.821192 -0.8543599 -0.5951605 0.38324696 -3.0446687 0.46166715 -0.04954256 -2.1105049 1.0798509 4.4402328 0.8833579 -1.4881809 2.7074523 -1.021886 1.116035 3.9019659 -2.112515 0.77990115 -1.5329 0.76492995 -4.286045 -0.41228876 -0.24876302 0.8443228 0.9118718 1.7245857 2.2192092 3.687397 -2.8472679 -2.2150788 0.5377252 2.9019768 3.4874315 2.6832337 0.49686432 -1.1581873 -0.10081454 -0.6916793 -0.4477695 -3.5398583 0.78404915 1.3082076 -0.21181794 3.2249274 -1.3314492 0.4312959 0.28566772 2.3412418 -1.012777 6.2795973 -1.9283868 2.8918626 -1.7399287 -1.0202067 -4.625055 1.0767437 0.038707487 3.4090612 2.532836	N(2)-acetyl-D-glutamine is an N(2)-acetylglutamine that has D-configuration. It is a N-acetyl-D-amino acid and a N(2)-acetylglutamine. It is a conjugate acid of a N-acetyl-D-glutaminate. It is an enantiomer of a N-acetyl-L-glutamine.
86290022	-0.09477843 0.6910987 -0.91893935 -3.5028446 -0.5346808 -5.1465397 -1.0756282 2.368404 -0.68321073 1.7786939 3.6744375 -6.202526 -1.0901203 2.320535 1.0420585 -3.3427677 -2.6089063 -1.5873941 -6.0471373 1.8784758 -6.302826 -2.331143 -2.0379677 -4.3386617 -2.261973 -0.48722878 0.18484768 5.7440085 -4.49243 -2.2082546 -0.5152502 -2.469211 -3.1406178 4.238707 4.099605 3.1484315 -2.9119217 3.4436605 -3.006466 0.12847519 0.41648862 -2.063802 -0.24395028 -0.6088848 -5.328443 -0.57990557 2.206655 0.1729085 -0.5935817 5.040361 2.9227724 0.92297935 3.2075558 3.3335779 0.5295751 -0.5755358 -0.4197796 0.1841918 -1.4949279 -3.068306 -0.3752168 -4.5152555 1.8698168 4.388811 -2.0149412 1.4267747 3.1115003 0.5450846 1.4853088 -0.60540247 0.48149252 0.45767105 -3.4924421 -0.04803498 -2.7384624 -1.8639929 -4.4230523 5.113977 3.132692 4.8967137 -1.356322 0.3263015 -1.6257873 3.1543756 0.71166754 -2.0994556 0.22357684 2.048989 7.2168813 -1.1724212 -0.75116855 0.63697106 -1.2013361 -0.30498564 -0.9018258 2.8382368 2.643486 0.019842878 -0.5241176 3.3727903 -0.7440503 1.7609459 -2.9514742 0.65860116 -1.635872 0.69977826 -2.2394698 -1.1847335 -0.019696161 2.7478836 -5.7649465 -1.4642581 -3.0160456 -1.0296954 0.9992012 0.8462324 0.14221092 2.197453 0.907866 6.196394 5.147027 1.756621 -3.4021144 -1.0968759 1.3528163 -5.342525 5.7396717 4.079266 -0.22672075 1.2203026 5.7980685 -3.0987468 -2.896923 2.6512227 1.0270605 -0.9912808 2.4868772 0.5944159 6.0214686 0.46139157 -4.536466 -0.29544148 -1.4825592 0.96835345 5.6907377 -5.4048767 -2.1210203 3.9487638 -2.2155325 -0.697754 0.832274 -2.5131774 -2.5556896 0.91034794 1.0151333 -0.778188 1.1366239 2.5658298 4.168362 0.25556105 -2.7071185 0.85479635 -2.9934232 -1.974175 1.1211196 -1.382558 3.3371565 2.1735404 -3.530311 0.35315347 2.6834843 5.3955083 -0.028969646 0.41720843 -2.226442 -2.038066 6.071135 5.518152 -4.4574027 -6.8324313 0.9788921 3.8714015 -1.9256436 1.2722082 2.844791 3.1449733 -0.34724045 2.6336122 2.071992 4.6940484 2.4634304 6.677865 0.17197053 -0.5514318 -0.5197772 -2.5854092 2.0717418 2.5834193 0.71532166 0.3392706 -2.8087304 -2.2128437 3.6330984 4.9500074 0.9578115 -0.25047484 0.6038177 -0.25872442 1.5990583 2.3557436 -2.2833974 -2.273462 -2.5832458 -1.5134082 -1.0864931 0.496351 -0.30777854 -0.703845 1.298648 -0.87333965 -2.7530327 0.24683051 -3.5240047 1.5697554 -5.694398 -1.3320922 -1.4838603 2.4694414 -1.6318364 3.4177713 1.1351498 3.7739286 -1.6907492 -1.427569 2.9444025 -1.0293695 4.150286 -0.45157647 -2.811546 -1.5223421 -1.2696875 0.52447337 1.970662 -1.468372 1.5217279 2.1216528 1.6286834 -2.0057664 -2.166751 0.26888198 1.1379448 1.2344279 1.3999817 1.1311277 -1.8265066 -1.4241755 1.1607448 -2.138683 -0.7726986 0.67371416 1.9303514 -1.4510772 0.3420247 0.495328 2.600949 0.039708838 0.76172733 1.211842 1.9435657 0.5514741 0.13470823 -3.7287016 -0.36217618 3.3099668 5.733661 1.7764668 2.0075927 -0.09090312 3.3738115 -2.1650555 -4.415093 -0.3422162 -2.6946464 2.920156 7.0464087 -1.5125 0.48443335 -0.66151226 4.527236 2.2933922 6.4529843 0.35416305 4.879437 -3.9640832 -0.9376857 -5.228636 -1.479289 0.34994125 2.3704236 2.330134	(2S)-2,6-dimethylheptyl sulfate is the (S)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex. It is a conjugate base of a (2S)-2,6-dimethylheptyl hydrogen sulfate. It is an enantiomer of a (2R)-2,6-dimethylheptyl sulfate.
636989	-5.4979887 7.621538 -11.017345 1.8449736 -5.348369 -8.38216 -6.0950894 0.1591531 -1.1968566 4.76746 0.4885227 -11.642674 -2.1099038 16.730154 -1.6577636 -4.2930703 5.83686 3.992122 -14.31073 5.3981714 -9.000599 -5.844219 -5.7582536 -6.1202154 -6.012245 0.45651507 -2.3562634 12.434873 -4.678497 -8.436774 0.75865793 -4.584213 3.1517677 9.42851 10.121099 3.8237345 0.105424136 -3.4039915 -8.929772 -0.86831176 1.0711184 4.833335 0.11003964 -5.243719 -8.910761 -8.716433 8.844168 -0.32884645 6.1276016 4.866828 8.810342 -2.6807532 7.8912225 5.9240894 -3.3162007 -0.38460088 -1.5383731 -5.5495167 -6.603663 -1.2265993 -0.3298087 -2.3337257 -0.87744987 10.947789 -4.2502055 -1.2478712 5.776946 9.861768 0.40747952 1.7635125 -2.6613379 5.733954 -10.572903 -5.2677093 2.567701 -7.3186603 -11.273665 15.5330515 10.88246 12.632063 2.0729148 -5.527803 3.9010515 10.351667 -1.2299162 -0.9195151 7.296297 -4.178183 17.2068 -12.157352 -5.7399807 -6.32583 1.392182 1.8836482 -7.0579557 10.496405 -0.26022172 5.057775 -0.75613594 -0.44583285 -3.058363 -11.970628 -13.30648 -0.35593668 11.111673 2.5229642 1.6119413 -6.0573564 -4.545212 10.401919 -5.6750154 -9.427163 -14.4909 -7.760723 13.372338 -5.36858 6.2022004 2.618874 6.9083457 10.659744 3.7403357 -3.4483352 -10.611191 -0.31385002 14.862743 -16.18446 21.332174 7.1951256 -0.13291487 11.437082 12.244221 -4.838667 -15.067716 6.9710736 19.330242 1.7222736 6.023154 2.1826801 5.2533607 12.417802 -5.6067085 -4.283651 -4.0068226 8.183819 14.713059 -2.9095273 -4.4033556 9.489669 -12.426738 -1.3930874 8.715446 -7.240809 -27.640085 4.441423 -2.4929109 -8.477092 11.661709 3.6442804 6.623763 -14.764754 -5.3663077 3.751617 -19.113527 -4.524309 3.6633067 -6.544103 20.186602 10.805488 -5.4734526 -9.301371 -1.1336894 7.4181995 12.7112055 -0.6202212 -1.3147697 -10.244815 5.959524 12.452903 -6.8530917 4.1832085 4.0141206 1.1478404 -7.063737 -8.292689 9.542103 -9.438818 -5.302025 11.440025 3.833335 -0.03674107 11.621252 3.3059547 3.3074238 -2.538668 -2.9659278 0.15606245 3.4775178 0.33574373 -0.22541364 4.135689 3.0961828 -14.501778 4.7481513 9.726943 2.5119367 6.543326 2.6664379 -9.795676 4.1206517 0.61701393 6.945889 4.363899 6.382919 3.2298064 5.6712127 8.062048 3.2056208 0.9056174 -7.985117 -3.978615 6.3438735 -20.532501 -6.2285533 -4.011043 -15.846846 -4.834598 3.323352 -7.710651 -3.9965124 -4.365546 3.0815532 6.4826684 6.5870867 -2.6170886 0.43655157 -2.2940514 3.753441 -0.18871406 2.5709922 -3.3268828 -0.801011 -12.256211 -6.3965845 0.75940305 0.18071157 -4.061784 4.772484 0.3838187 -4.184581 -1.8204539 13.95889 10.395253 -0.519738 2.9258103 -6.0884614 4.771346 9.304113 -7.765508 -0.45241135 -6.3088355 -3.8240304 -4.766344 -17.284958 1.0963911 -10.944454 0.8367072 -1.1018232 2.573555 6.236646 9.637145 3.146914 -10.338024 -0.948698 10.562981 11.722848 -7.709306 5.2557325 5.820155 -5.272693 -8.221686 -19.33385 -5.20926 -8.435014 12.45714 8.647316 -6.8447 -2.6629696 0.4829073 13.185986 1.0923594 -0.38384587 -4.548065 18.556967 -7.466504 -0.6122258 -13.556687 2.9839447 -0.6374658 -3.4925697 6.1146913	Obyanamide is a cyclodepsipeptide isolated from Lyngbya confervoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle.
25154	3.599534 5.871804 1.9067944 -2.0538454 -0.03640023 -5.130377 -3.7350535 2.5088873 1.002581 3.279984 6.9003277 -2.566066 -0.29865974 -0.5256892 0.41797256 -1.5202706 -3.4699254 -0.4539318 -2.23344 1.9053527 -4.3170953 -4.108515 -2.3217719 -1.7623502 -4.2070127 -0.7607121 -0.6492243 0.30661803 -1.8984361 -2.1103466 -2.934071 -2.7236333 0.38344783 0.3222813 1.1503651 3.0308762 -1.4784853 3.9503975 -0.0394452 2.900861 -3.1049392 -4.0140457 -0.33159 2.010789 0.5743768 3.4628563 3.7464843 -2.0620685 -4.7380295 -1.7762926 5.5241365 -2.204322 2.2538247 3.3054063 2.2858157 -1.6335369 1.9759804 0.23766011 -3.7809029 1.2667378 3.1689434 -0.29970586 -0.07482502 -2.2814968 1.9568677 1.9622984 3.6801867 2.4016972 0.049471304 -1.0461104 0.93235576 -3.9434636 1.0105841 0.9195965 -1.4287232 -4.1224265 0.1753833 0.33025897 6.005372 -2.0980077 -1.6733116 -5.6366177 -3.3368456 -0.4206923 1.5926816 -3.6800086 -1.2292084 2.9575624 0.6275144 3.4228802 0.03272371 1.4345633 -0.6524707 0.64509135 -3.0642107 1.3958302 4.2967076 -3.5286894 -0.6171849 0.80024964 -0.003365755 2.0480962 -1.0580221 -1.0258536 -3.5344353 -0.89746046 0.41246575 -2.627129 4.358426 -0.97501373 -5.8453517 -0.26375067 1.1779066 1.4828866 1.6116263 0.37949124 -6.0434566 -2.4307039 0.6613211 1.5498391 4.7381496 -0.99882257 -3.9556355 -5.822394 2.9780104 -0.7947166 2.7415657 2.492266 -0.50674975 0.14338541 -3.5162544 -4.6403933 -1.86334 2.093462 -1.8854542 1.9382788 4.1085625 -5.7195663 3.678328 -0.12134053 3.7031875 -0.51345736 -0.9360833 2.3675885 4.4769235 0.27852976 0.6426108 7.5244017 1.4854941 -0.6569793 0.7580168 -1.0534159 -0.18928918 -4.231083 2.3304942 1.3934388 2.0922725 0.26404905 -0.89284956 3.3368628 -2.7539506 1.0910143 -3.6329117 1.182327 1.0294409 -2.960728 3.042581 3.0356786 -5.04914 -2.8676999 3.8738234 2.4026964 1.5753102 -3.9167237 3.6416514 -0.099401064 7.4263167 4.1256676 -0.34027815 0.62530035 -0.7102019 0.52787805 -3.4927452 -1.9251693 -2.142045 1.7258985 -3.0733848 2.5089343 1.7968794 0.032637864 2.240194 5.1267896 -1.538811 -0.49657905 -7.7942524 -0.031375 1.9080377 -0.9058163 -1.2549347 -0.2800603 -5.4191637 -2.3549986 3.6326606 3.9680722 0.38660318 -1.4358188 2.166431 -0.6737756 1.9316993 4.0546503 -3.2244835 1.6910639 -1.2926816 2.6785762 0.54965043 -3.7484245 0.23225114 -1.2417747 -1.3876655 0.15115857 0.6757057 -0.7082534 -1.6663848 -0.8154111 -0.20191558 -3.39631 7.8042645 -4.7287507 1.5105804 -3.7902887 -0.53692466 3.7201085 1.6044228 2.8053048 2.4868495 0.38032642 -2.9308286 1.8467135 2.007979 1.2376581 3.5910435 -3.3889596 -2.9537756 1.0310211 2.1820164 -0.16666135 5.0019627 1.7651315 -2.7922566 2.6990697 -0.7041986 3.9814324 4.4107547 -2.4203026 -4.61759 -3.1897192 2.5311878 -4.595125 1.582809 -4.44176 3.7738724 -0.7525278 2.1656506 0.78251743 -0.9839797 -1.8242979 -0.364648 2.4010117 3.7661893 2.6622918 2.3049092 1.7923306 5.0611854 5.092777 6.0183043 -1.5617454 5.8387437 -1.9257977 1.1133575 -0.30489692 -2.9718287 -1.6946473 -3.3562007 0.27373147 4.2227554 -2.1417153 0.19427599 -0.7129593 0.2059933 1.06544 7.4103327 2.135812 1.0232598 -3.6943023 4.9908805 0.050420314 -1.1292 -0.007948734 2.8948143 -0.16593772	Cadmium nitrate is an inorganic nitrate salt having Cd(2+) as the counterion. It has a role as a carcinogenic agent, a hepatotoxic agent and a genotoxin. It is a cadmium salt and an inorganic nitrate salt. It contains a cadmium(2+).
6857513	0.89659506 1.9380631 -1.0269024 0.09416264 -0.95167655 -0.26089072 -1.4223204 0.4898996 -0.83432335 1.9925637 0.7283668 -0.3336338 0.9319072 0.8744154 1.4437461 -0.25345576 0.42752677 -0.013684019 -0.6534812 1.3930715 -1.9703164 -0.93410736 -1.5041064 -0.8212126 -1.3577677 0.97038394 -0.5971223 1.0482484 0.02570726 -1.4658725 -0.34877884 0.12632369 0.7997757 1.4677287 1.2288439 -0.26958537 1.0009323 0.2815063 0.5131495 -0.3914597 -1.0441266 0.4305437 2.2933824 -0.26451057 -0.2017304 -0.79703885 1.616889 -1.5116659 -1.4588398 -0.104622886 2.2369738 -1.1263146 0.94350433 -0.28976423 0.44976443 0.9916386 -0.28160426 -0.74288344 -1.012162 0.15282823 0.9916689 -0.6604494 -0.4461599 1.3940294 -0.7200557 0.30015296 -0.770751 0.62240064 -0.52312326 0.1262621 -0.9989856 1.5501878 -0.9005959 -0.81119686 0.07483084 0.013956979 -0.07825219 0.9320575 0.5316302 0.77896917 0.042703718 -0.3700123 1.5578554 1.2247425 -0.028938672 -1.1360055 0.5773999 -1.4286864 1.7386998 -1.3127267 0.04271232 -1.6249713 -0.051741526 0.15545976 -0.44617677 0.52638066 -0.31437773 -0.76064754 -1.6049511 -0.43975165 -0.26702115 -1.0673171 -0.59132487 -0.098731056 1.9862509 -0.45150292 0.19094063 -1.2106061 -0.9602319 1.4893054 -0.15081374 -0.30551714 -0.44509923 -0.19450164 1.2832931 -0.18588036 1.1146063 -0.013939396 1.3177276 0.81981826 -0.44106737 -0.553218 -1.2434413 0.15661699 1.1954179 -1.3249416 1.7410094 0.45794728 0.47926918 0.8593602 1.3858832 0.40981993 -1.8724687 0.100923896 1.7242289 0.46250066 0.6034344 -0.24322072 0.45756328 0.80987144 0.6183865 0.7828013 0.24486719 1.0480269 0.91727215 -0.9377338 -0.9474149 0.8415235 -0.72707903 0.68793637 0.902038 -1.0733469 -1.4807973 0.31337845 -0.78966933 -0.2057103 0.5788812 0.84282774 -0.14053613 -1.6818755 0.2533048 -0.5046193 -1.354079 0.46394095 0.16726618 -1.3095527 1.7720801 0.6754068 -0.7903753 -0.2603836 -0.85557866 -1.0080924 1.0146611 0.24146436 0.99246836 -0.6834381 -0.6384079 -0.19513148 -0.019167192 0.8104792 0.72802496 0.32769835 -0.6025568 -0.8031831 0.9679853 -0.3637581 -1.8209603 0.95551807 -0.5604921 0.030729806 2.2083888 0.2739139 -0.30410913 -0.8752616 -0.22375062 -0.21082225 0.78980553 -0.2420366 0.6187015 0.31165114 1.2989954 -1.6761433 0.7950118 1.1460103 0.16954362 0.70478714 0.4417262 -0.95904547 0.9620377 1.6441457 0.3163036 1.650708 1.4951987 0.6413168 1.6336721 0.90106726 -1.0602807 0.7473436 0.029850915 -0.5041269 2.0745263 -3.1831703 -0.32759196 -1.0628897 -1.4551321 -0.47773057 0.27618593 -0.74012387 0.4873311 -0.13883777 0.25917304 2.0527005 1.2866502 -1.0657215 0.5785926 0.5954592 -0.7077295 0.5094664 1.1103449 -0.6145123 -0.06956961 -2.152432 -1.436438 0.54760313 -1.8697393 -1.1658453 0.6238523 -0.2975986 -1.7465327 -1.4647092 0.86638635 0.8483515 1.9455914 0.79442847 0.30993485 1.2413951 1.1595328 -1.095689 0.014174432 -1.3308351 -1.8129046 0.5164464 -2.6166065 0.51253605 -1.8152314 -1.3356026 -0.2912413 -0.84320533 0.74297273 0.84390396 -0.5530733 0.62409735 -0.41037038 0.9625952 1.491688 -2.506163 0.93053234 0.91840595 -0.5947739 -1.0511408 -0.34382778 -1.0166304 -0.46635318 1.4895122 1.0382698 -1.4101162 -0.9351207 0.3834921 -0.4574058 -0.0186484 0.013538331 -0.064736955 1.114768 -0.29649377 0.11611301 -1.2494097 1.2939999 -0.38379946 -0.88701856 0.40100098	3H-pyrrole is that one of the three tautomers of pyrrole which has the double bonds at positions 1 and 4. It is a tautomer of a 2H-pyrrole and a 1H-pyrrole.
15942892	4.4012055 9.359053 -2.1156297 -3.8794103 3.6277533 -2.3321838 -5.505882 7.023387 0.35151163 4.666015 4.913149 -6.129016 1.1665539 12.696058 2.533444 -6.4365115 1.0850283 1.2351922 -10.364575 3.3305411 -4.4663706 -5.2963305 -7.294613 -3.642528 -5.974868 2.9891572 -2.4315224 6.0492754 -3.5172148 -5.6785736 -0.15955472 1.5020125 2.776935 4.689452 6.253488 4.1209583 1.7041662 5.427402 -1.4216095 -3.3522387 -3.307905 0.104823284 -0.06632912 -3.7744315 -6.291842 2.296966 7.630153 -4.174268 0.12110476 -2.6373723 6.509105 -3.2891738 5.364914 3.9120789 2.441158 -2.555126 -0.1618826 -5.979626 -5.223343 -4.9540315 0.868729 -3.7181041 2.3374782 4.15602 -0.9968992 2.0819845 -2.7734113 -0.19851106 -0.7902291 0.87957776 1.5074278 2.5267746 -7.554937 -4.05271 -2.6614232 1.6877927 -8.051434 4.15652 5.479518 5.1890745 1.0629747 -4.290814 2.2671223 0.21509555 -3.9538722 3.7461596 5.7971478 2.120659 7.1859856 -2.5343075 -7.1818624 -1.3873765 2.6467056 -2.3052835 -3.1069157 2.5452192 5.4669604 0.22750276 0.5744692 1.6234622 2.9493256 -3.4054236 -5.069698 -1.5000335 -2.10691 -0.9948093 3.9968262 -3.899562 4.355066 4.6485734 -4.7040796 -1.5299984 -6.8255463 -4.049267 7.359091 0.4014349 4.546843 -1.8899648 2.636011 7.106876 9.517669 -3.4803536 -10.327492 1.6930547 5.772789 -10.271419 12.022795 2.6230853 2.0737062 7.6884685 6.3433785 0.03714934 -7.99519 3.6571221 11.384078 2.249164 4.1025686 -1.424635 9.177746 7.655989 -2.4766803 1.0156132 -0.80159223 4.0499163 7.3662252 -8.169027 -1.7384089 8.834152 -10.783655 2.7551093 7.524124 -0.4013213 -12.667837 -2.0647128 -2.5682638 0.35826606 6.3090568 6.305256 6.141953 -7.4332166 -0.31048885 2.1970973 -9.432557 -4.2214365 4.483102 -6.2637796 7.539906 4.0603004 -1.2995522 1.3283701 3.4972904 1.1104537 6.8523717 -2.319316 0.5372338 -3.1760774 6.152932 1.5150964 3.1611362 -1.4634033 2.185157 0.3903961 -1.2923872 -7.160989 5.2801332 -2.193736 -2.933032 2.748852 0.45214573 -1.5290276 11.145913 5.2977567 -0.9776326 -0.7074609 -4.7555428 -3.1361048 -2.8910878 -3.0428405 -2.0590463 -2.7601695 -1.1039065 -7.107394 5.089645 5.1956916 0.87463504 3.6855059 0.17883544 -2.6157963 8.79533 4.7000637 -0.40974542 5.4621463 3.0053816 4.501082 0.3642082 2.8118653 0.8907652 7.3103666 3.2488654 -1.3510824 -0.046537124 -9.13443 -5.891065 0.2934539 -7.320856 -5.0917835 3.6235323 -5.747487 1.7193619 -5.93714 -0.9178664 6.627895 0.3572311 -4.0547276 0.5619207 0.000872314 3.863888 -2.7027357 3.327275 0.7293553 3.635724 -5.53691 -3.128656 -2.8268762 4.0004625 -0.038730025 4.1356645 1.3982314 1.907079 1.0386019 1.5828577 3.5864062 5.1739454 -0.5734729 -0.90233046 1.7691604 2.4832609 -6.4244833 -1.1165488 -7.6906753 -0.28089207 -2.5710475 -4.6551495 2.5108697 1.7093815 0.04165724 -1.1802765 2.0764728 -0.6172964 1.9185747 -1.3427061 5.3658323 7.340032 0.64304596 7.7051787 -2.6787179 4.168841 -2.5822399 -1.2782645 0.49635965 2.2304862 -5.5799065 -5.356071 1.2523494 3.8436131 -5.57801 3.910458 -1.2461021 0.052874308 -2.9233897 3.8939235 1.7568668 3.2994416 -3.078846 2.325613 -5.6938305 -2.5559115 6.6685524 0.5474018 1.9867134	Thiamine(1+) monophosphate(2-) is a thiamine phosphate. It has a role as a human metabolite. It is a conjugate base of a thiamine(1+) monophosphate(1-).
7058164	-1.6901696 2.524795 -0.78935623 0.89295137 -0.5946397 -6.0147815 -0.36161888 -0.6657793 5.1632943 1.3723401 -0.73497635 -1.7382722 -3.012988 4.0777617 0.712324 -0.5142286 2.8420146 -2.5857067 -9.356861 3.2297757 -1.4816747 -6.619812 -5.1319942 -1.1519794 -4.0997543 1.4521316 1.0865201 2.9377458 1.250416 -2.0323048 1.8541349 -1.5532355 2.624675 3.4206452 6.4568167 -0.2647691 -1.1786408 2.3500729 -0.072836146 -0.5823097 -4.400974 1.5938351 0.0892002 0.41191244 -0.93004155 -1.8327079 1.1560748 0.3411038 -0.8503561 6.58821 3.7397747 -1.2253646 3.563361 0.37420216 4.684108 1.0625931 -2.1467624 2.667214 -0.7272737 0.47706437 2.0419888 -2.7185197 -1.1411505 3.1792762 -2.1819358 0.50451803 2.4088037 4.220939 -0.17947567 -2.9361598 0.17260627 1.1137037 -2.4309993 1.2002995 1.8468256 -2.1130266 -5.027744 4.6951013 0.58589005 1.252277 -2.8813417 -2.3692179 0.07135403 0.25201452 0.57230705 -1.1428107 2.9444337 -0.17185152 2.9638443 -1.7598685 -0.044012446 -0.1995353 -0.8451616 1.2683461 -2.2316952 -1.9346129 3.070807 1.2565106 -0.2619812 -2.3423147 2.7840142 -1.1275897 -5.8332515 -0.14809696 4.991557 1.5212203 -0.029833265 1.016852 0.14338407 0.13272735 -2.0023255 1.5056338 1.824571 -1.2953198 5.5782204 -3.6494868 -1.7019945 1.1103963 4.898557 2.474358 2.776292 0.5287369 -4.8631806 -3.7453058 3.1716988 -6.8165264 6.598192 2.153109 -4.4251623 3.2560823 0.012686983 2.817062 -4.504943 4.818365 9.25733 1.7517929 2.8125072 -0.73077697 4.3388543 5.503272 -1.3414679 -0.38758433 1.195373 2.014641 6.1202025 -1.0986422 -2.730924 4.297331 -4.5387716 -0.82059574 3.8249142 0.573104 -5.1339703 1.3818233 0.15861842 0.29522175 7.519532 1.6929324 4.3512607 -2.789338 -6.1283007 1.1518409 -3.1659389 -0.74012905 1.3507793 -1.0548384 10.594936 3.291645 -4.810812 -2.294654 1.7646888 3.2257125 4.215081 -0.13781512 -2.2961183 -0.012619913 3.8265996 4.4148746 -0.11167315 2.1795719 -4.7389455 0.73056304 -5.477239 -0.766273 -0.018392049 -1.5348182 2.020201 -2.4410577 2.423245 -1.7000147 1.5754133 1.5528694 1.2433734 2.578012 -0.004755508 2.519482 1.715012 0.12582038 1.3023112 0.9939878 -0.18613854 -1.9835801 1.4367373 5.537391 2.1896782 -0.2848924 -0.019809648 -0.96948814 1.2684627 2.4171789 1.7326701 -1.2276937 -1.8911337 -2.03752 -2.6121974 3.4055245 0.24106866 -0.04656651 1.7292343 -2.9373758 -0.7074569 -3.75182 -1.4132718 4.1552134 -1.9121566 -4.166107 -2.7383294 -0.28214648 1.1897542 0.04995518 1.8585259 0.6803094 2.3970397 2.7309318 -1.8193803 -0.28991935 2.9986129 -0.3572496 -3.5158393 -2.2580366 -2.5554543 -3.838742 -3.6355498 0.21370578 3.9388845 -0.014493447 0.8868883 -1.7893595 -1.7948911 -2.8347278 3.3360872 2.3523703 -3.3351202 3.1946785 2.0664816 3.474447 1.5599086 -5.182764 -2.6173522 2.2932243 -3.5179055 -1.5364034 0.58339226 0.46613836 -1.2814866 -1.3536264 2.1210802 0.36738968 3.3808174 1.3385574 0.95296705 -0.7923423 0.40904996 1.0439588 5.945037 4.2630835 1.2447922 -1.2919592 1.0100002 2.2597244 -2.626285 -1.7249736 0.31436783 2.3553865 3.888486 -3.7160728 -3.9986968 -2.2155292 4.5770593 1.5116168 0.2435188 -2.6910214 7.2667027 -0.20203862 0.4127912 -6.545896 1.8431302 -2.9802568 0.9051196 2.143969	Alpha-mannofuranuronic acid gamma-lactone is a carbohydrate lactone obtained by intramolecular condensation of the 6-carboxy group with the 3-hydroxy group of alpha-mannofuranuronic acid. It has a role as a metabolite. It is a furofuran, a gamma-lactone and a carbohydrate lactone.
91819755	6.608786 21.810163 4.439045 -9.154761 6.98936 -26.449324 -4.354602 17.067444 2.876697 14.847798 17.501501 -17.014254 0.58071685 8.004345 5.130739 -9.952921 7.425559 2.7847645 -37.158356 13.879708 -20.492607 -18.328363 -18.759592 -22.30067 -17.851067 10.569222 4.9854336 22.216017 -9.962653 -15.371596 0.18359621 -2.1583562 3.5006783 18.218597 23.31305 10.386918 1.5997922 24.889265 -0.4136328 5.9274983 -12.180305 -3.79874 -5.7906814 -8.481933 -23.685753 -0.51018065 5.544227 1.443259 -2.724898 12.259173 23.65689 1.4340222 14.999823 13.770887 19.732073 -8.963007 1.984135 -1.28651 -7.116498 -14.819489 3.6941845 -17.00926 10.583968 22.82065 -1.9341755 -0.8580954 5.465829 1.8559844 7.6216764 1.7074431 1.3010343 7.009963 -22.443247 11.967927 -1.2449915 2.8858168 -19.056602 12.894482 6.7052474 7.0820866 -11.643275 -9.839231 -0.16076788 13.229671 2.9581087 -3.0147665 12.969934 7.0309153 22.573706 -14.088799 -3.3728728 1.6704546 11.841153 3.0878618 -6.3940687 -1.9415376 14.7162075 -2.6846426 8.2925205 7.1174297 13.302653 10.412993 -14.597886 -2.2765045 -5.150111 1.0538687 2.4537346 0.5976412 10.065486 25.676758 -19.33422 -0.73987293 -16.645893 -4.1188765 13.517998 -3.3759193 -4.8390155 4.03603 15.782952 18.610071 22.649105 0.54436266 -26.79815 -0.3272785 13.359338 -29.883574 31.802544 19.745205 -4.01147 23.873375 18.563509 -3.7764146 -19.087473 20.70483 30.050642 -2.169886 10.516103 1.9215894 32.96863 16.38205 -4.324953 -4.2656584 5.4424024 19.134842 32.574757 -31.003819 -9.870327 31.707384 -28.35059 3.8398008 16.923885 -0.3292974 -27.226315 6.3152065 -10.16296 7.5061545 21.440678 26.147657 31.394503 -12.857243 -19.238098 3.4733665 -24.29981 -13.034933 12.957531 -9.7188835 32.154312 17.45614 -17.262331 1.3617241 8.021278 16.034073 11.550712 -5.7241435 -0.1338157 -6.4057856 31.020266 11.190994 -8.007236 -9.503849 2.2009122 -1.7491039 -9.479116 -2.1714158 19.269817 4.0715446 -3.838689 -4.833786 5.5712166 3.2478764 16.6105 18.286325 2.2723885 -5.9944983 -4.6880503 9.578989 4.0662537 -0.3744704 0.8778519 -0.39782822 -10.877555 -10.315848 13.924463 16.917135 3.8646371 -1.6169094 2.8996193 -4.6082835 12.266664 12.215604 2.3844438 4.8144407 3.8793943 -2.2650485 2.0898952 10.6858225 -8.670184 6.8414645 16.964405 -3.4461026 -5.3666 -4.94032 -10.399656 10.645857 -25.69346 -8.323683 -8.802802 1.3794549 -1.8248487 2.7140162 -0.21979678 13.245912 -9.1221285 -7.320798 -0.35785097 1.7266909 22.496845 -4.1491494 -5.9684234 -5.5306106 4.285361 -1.9113662 -0.047155246 -6.7876387 12.6261215 0.2715196 2.0832229 -10.407632 -6.183163 3.7424128 17.218307 7.4262657 4.246199 2.01947 -1.4608699 6.338301 7.927585 -24.570038 -9.62202 -5.3555436 -2.6481755 -12.404606 -5.6600437 -5.091 8.225583 -3.9769235 10.0794115 -0.8104978 12.71891 -7.9789042 -3.7134945 3.4551811 13.273575 -1.1927962 20.231329 12.453714 -5.4023294 -14.288433 3.6733222 -1.1110805 -2.4444416 -5.244553 -10.070191 -0.40107372 16.100819 -6.9151855 0.16917944 -6.403567 12.698735 -0.99352825 17.791714 -2.7970324 16.629395 -4.972016 4.718074 -19.22568 1.3480641 8.304083 8.439132 9.711972	(14E)-hexadecenoyl-CoA is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14E)-hexadecenoic acid. It is a conjugate acid of a (14E)-hexadecenoyl-CoA(4-).
44176421	-3.1368597 3.2652178 -5.5292726 -1.8728751 -0.17624867 -11.87725 -7.3282113 5.935849 0.83189 3.553215 9.264829 -11.166665 -3.33554 6.8679686 4.9477496 -6.3220015 2.9321933 0.18543118 -14.6368265 3.8603952 -8.618298 -4.603582 -0.5627196 -5.146795 1.690996 -2.5529513 0.09535155 5.84045 -7.9365964 -5.8107486 -4.3523173 -1.9392779 2.7317066 8.68504 0.3310037 6.4306283 -2.7158704 3.4942002 1.1175001 -0.67585045 -1.3354849 0.4983528 0.7800993 -2.674655 -4.0478783 0.25857207 10.142065 -5.3348074 -3.4564486 5.1513968 6.761948 1.6219184 6.0197153 7.660664 -3.6912675 4.1550646 -7.084312 -3.8124416 -6.171349 -5.4217324 2.5622544 1.8321662 -1.3075641 -3.0163193 -8.216847 2.7391455 4.6682143 6.4573216 -1.9655242 6.940623 5.6675067 -1.9424498 -2.8027968 -1.871948 -4.7867336 -6.2784247 -7.6515164 9.404331 14.473013 14.384632 1.8756623 -7.612552 -3.528777 4.9542384 -0.046957787 -0.6617885 -4.7162423 2.9511147 9.7502165 -3.2010205 -2.057069 -5.039959 -6.4411197 2.6200898 -2.1322985 3.2205334 8.537906 -4.1155577 -6.1487584 4.7328234 -6.0524664 -3.0368905 -9.772417 2.7774792 4.1414924 -1.724814 -0.83984977 -6.1975713 2.1697564 2.3467915 -12.5753355 -0.7996279 -1.0785953 -3.9678764 9.125033 -0.040794224 3.2466252 0.96877456 1.2200067 13.073738 6.809785 -4.937515 -9.04299 -6.2330127 8.319417 -3.1734793 11.630108 3.1661031 -0.34299675 5.152737 6.4180856 -1.5473537 -6.1401744 4.2814693 9.659623 1.9002252 4.082328 -5.6989045 3.2642796 9.52904 -4.970883 -4.274088 -1.1133342 3.0780888 12.866553 -1.4352427 -7.1088476 6.6419125 -4.5788703 -3.0572543 11.902019 -7.244293 -7.915708 -2.926335 -2.3841953 -0.081489764 7.228748 -1.2985896 -0.7808477 -4.161619 -0.5986841 -0.64371276 -10.094068 1.1095366 7.603069 -8.888316 11.245211 2.8862545 -6.5772734 -5.8717337 2.4642386 0.5436145 9.949593 -3.071894 3.0127776 -0.86253154 7.420051 5.6412845 -2.2380443 1.145192 4.7237267 3.8706667 -6.014998 -4.025462 3.260149 1.4373224 -5.151731 7.032325 1.7365308 0.25422156 10.08077 2.4294784 4.799504 2.5098634 -8.38986 -4.820724 5.1656065 -1.6479695 -3.1833518 -3.380003 -1.4717234 -15.553639 5.231207 6.5562162 0.9074151 5.696101 1.2162865 -3.068361 8.368908 5.949602 -4.6993513 9.443914 0.5785023 6.8864207 6.7756805 1.0677111 0.82017887 1.797678 -6.095439 -1.640433 -0.42548013 -10.387353 -8.854419 -1.4842079 -5.0617304 -5.20463 8.555201 -4.445058 4.138435 -4.7025714 2.1710327 13.713502 0.5904343 0.032896817 -2.4133186 1.7928665 1.6970274 -0.4894415 1.3654139 -2.0089297 1.7230833 -9.579776 -6.7711086 1.84291 -2.58217 -2.1340487 10.863484 -0.5865107 -4.036026 0.34275413 4.3917155 7.292913 6.5297976 -0.4913175 -9.070268 -0.3697376 3.5219038 -5.0307307 4.838067 -8.497373 3.0437095 -7.8070364 -2.696869 7.166364 -5.5698075 -2.5568829 -0.66500276 6.6216803 0.90176713 6.678801 4.586616 -3.0788965 2.3268785 15.324134 14.009046 -3.9800012 4.7145214 1.9849641 1.8851318 -3.8023887 -10.844809 -8.065792 -5.633847 7.970836 10.490262 -8.5403805 6.7209578 0.05928823 8.195624 -0.03753429 8.255016 -3.0499473 9.664915 -4.050808 1.8065668 -6.1498585 0.8591926 3.2217362 4.8459606 4.4640174	Lucifer yellow anion is an anionic fluorescent dye derived from 4-amino-1,8-naphthalimide. It has a role as a fluorochrome. It derives from a 4-amino-1,8-naphthalimide.
86290109	-1.5652143 6.92541 -3.8356853 -2.2471368 1.9752858 -7.295937 -11.989431 1.5075533 -2.343586 0.44131663 7.1900806 -6.268678 -0.4964636 9.699956 3.6735651 1.3169036 3.198451 1.752127 -9.971491 6.0437775 -7.7423162 -0.0045575052 -1.2684424 -5.475975 0.6778514 2.0963335 -3.8706393 9.060578 0.029165536 -4.3460097 -0.5323331 -2.7656436 6.566948 4.7225804 0.47063845 3.1561122 4.721108 1.6571938 0.58468306 -2.2370787 -5.539131 -0.8833877 4.0114446 -4.9383593 -1.0184906 -4.6096916 8.005092 -7.7387447 -0.9792944 1.6292093 5.511877 -0.4694767 6.6301785 2.524932 -0.36104542 3.476907 -5.246731 -3.479268 -6.3599744 -0.44349006 -1.1121927 -0.030719176 -0.68151796 3.0842066 -0.901073 0.4425346 -0.72960395 2.5528593 -2.0635443 2.703085 0.8054345 5.1453967 0.4135511 -2.1692092 -1.3240614 -1.5621619 -3.404897 7.0212317 9.44644 7.788948 3.5193255 -2.7981179 1.2041881 0.8478527 -1.7929611 -2.9869034 1.3701063 -1.6440593 11.123055 -3.509871 -1.0930138 -8.213155 -1.3332597 1.3150328 -0.6696078 3.4874744 -4.531164 2.3233683 -7.403743 -0.48722067 -0.6108458 -5.636005 -6.9032803 -2.0543702 4.2602353 0.37780088 -0.77247584 -4.000862 0.13700585 4.0555778 -2.1600428 -6.3586583 -1.372899 -4.2391243 7.4994745 -4.968869 3.8158493 2.2700744 2.2310083 5.5923357 3.5028071 -3.565903 -5.519863 -0.77589905 8.570127 -5.9962826 7.0765386 4.5847583 0.8175236 2.8731272 2.8617113 0.7400371 -9.82894 2.972993 9.967102 5.903866 0.20604812 -3.0999784 2.5816512 6.0291686 -0.8240887 0.08414242 2.4557974 2.485899 6.850811 -7.8175607 -3.7341278 3.6477475 -7.337803 1.7263529 7.943277 -5.117692 -11.186098 0.39221644 -0.46503228 -0.35133523 6.549774 -1.5375578 -1.1258962 -7.459212 -0.04285469 -1.4541404 -8.144467 -3.5059412 1.3478292 -6.205332 12.731986 3.7800982 -2.4127386 -2.9294577 -4.018903 -4.1234946 8.020291 -2.9641023 4.376465 -5.412194 0.30863297 -2.4471574 -4.1568513 2.5986176 6.2770634 1.3200337 -4.893616 -3.5587208 7.5633316 -1.0352011 -7.4295564 2.851956 -3.7265937 -0.5570711 11.386047 -1.9022912 -0.018083774 -2.3568287 -6.2072935 -2.6386454 2.927465 -4.40533 -1.6330314 -2.0498543 7.356385 -9.617722 4.2447443 1.9093006 1.4431015 3.2155492 -0.29725662 -3.077733 5.9929075 2.4097764 -2.3816364 7.9374743 3.4087448 3.6529868 5.6998715 1.9657965 -1.5774533 0.9818397 -4.258965 -1.7763393 6.993092 -14.09113 -6.7995768 -4.302522 -4.7409816 -1.5582143 5.097974 -7.682268 2.8344674 -5.1679316 4.096475 8.347602 4.9057264 -0.0051658154 -2.4216442 1.4139222 -0.6068982 2.526387 -0.5274004 1.0299307 -0.8487174 -10.161745 -6.3700876 3.150976 -3.1395345 -2.0019307 7.234523 1.2066741 -6.158194 -1.3803474 2.7383618 8.272446 6.663482 -2.001655 -4.6799684 -0.26349702 4.802173 -4.2672954 0.04996887 -6.2401295 -2.4417284 0.8472442 -4.516787 4.857041 -10.446148 -4.2413473 -3.4529703 0.5230821 1.1953801 6.021993 2.3043888 -3.45075 1.7099501 10.6211815 12.487232 -7.221909 4.3328753 4.8034015 -5.3004985 -1.8708249 -8.772228 -8.811943 -5.3729897 6.659441 3.0658102 -3.1807847 2.3764846 -3.6813188 3.0090394 -1.1033449 1.3272158 3.2104268 5.363757 -4.941117 3.8775847 -2.9370608 1.461065 0.84892935 0.22612606 3.0527005	(S)-eberconazole(1+) is an organic cation obtained by protonation of the imidazole group of (S)-eberconazole. It is a conjugate acid of a (S)-eberconazole. It is an enantiomer of a (R)-eberconazole(1+).
71296221	4.9026837 11.12397 3.958806 -8.379622 2.475142 -9.509381 -3.2874076 8.42973 -3.5120103 4.699197 9.27813 -9.273305 -0.37078157 -3.5903971 -1.878139 -4.7746525 -1.5039234 5.8853884 -14.46903 1.7412735 -9.458626 -6.668398 -1.8051999 -14.629123 -6.1143823 7.499014 0.6999408 9.820276 -7.836292 -8.140938 1.1758599 -6.6170554 -3.8696864 7.830571 10.11526 7.6900344 -4.8307157 17.55993 -3.6505806 6.528756 -5.1694317 -7.5514708 -2.4408689 -5.7669826 -12.111209 0.52539116 -1.4529363 4.9891405 -1.381928 8.319032 11.451573 4.6210876 7.744129 6.2709193 8.253086 -8.799007 2.9398952 -0.5322225 -2.5786233 -5.663391 -0.9056855 -14.506666 4.79124 15.721115 6.1976275 0.15011571 2.6513257 -3.6092727 5.998252 -0.290836 -0.4127767 0.8435863 -7.5543323 7.4896607 -3.7158036 1.3830663 -4.7341 8.201186 2.4221146 3.9961202 -8.5919075 -3.4680347 0.63985294 6.476492 2.4691377 -1.5576339 8.375868 7.865829 17.27845 -6.753436 1.8040222 5.96022 5.7073607 -1.9448577 -0.5895521 1.184298 4.9677606 -1.3261657 7.489792 8.100022 9.086279 6.270062 -7.413539 -2.715845 -10.539582 2.998651 1.0347549 1.8109369 3.7099965 11.584561 -6.2198215 2.6953545 -10.583229 -1.6252508 5.196482 0.40723157 -4.834684 3.6342182 8.172489 9.367443 14.666337 4.5669823 -13.1661 -1.2408803 5.661213 -17.756512 11.239653 15.132901 1.1424139 9.543525 13.269743 -5.9159007 -7.160674 7.4092865 11.903867 -2.5177372 5.347104 4.120284 18.871864 0.8127941 -8.530155 -0.6389929 -1.3781589 6.8029637 17.509684 -19.798532 -3.7908604 16.518707 -11.153545 3.109872 6.386356 1.7620375 -11.128085 2.4695213 -5.5906496 5.8133755 10.20999 16.405634 19.512785 -2.2095876 -13.418398 2.0981705 -9.123068 -9.15629 10.589952 -0.56446475 12.242677 9.272726 -9.039638 9.595639 7.279669 12.81705 0.30631 -1.5519638 -4.6709876 -1.544483 19.897848 8.634574 -11.364048 -15.910234 0.10129209 1.754788 -7.995006 1.815772 8.378106 5.130408 -0.29325002 1.7702249 7.0090346 9.609734 3.353471 17.269102 -2.9292703 -0.18529789 -1.3350892 1.5125343 2.8739114 7.539772 2.7889485 1.4396758 -10.0931015 -2.3349583 5.5929947 7.499287 4.4210176 -7.0795817 0.0061000586 0.18848456 1.078789 4.2079268 -3.4615483 -2.388544 4.328249 -9.220867 -2.9895024 0.6560269 -7.9317956 -0.71200025 14.784999 -4.715319 -4.707865 6.055302 -5.3532267 7.4846396 -22.721006 -0.2007896 -6.6783566 2.5236123 -7.2376056 8.105719 1.2045366 5.323029 -6.201968 -7.198246 2.4640472 -0.8498099 15.809768 -0.109879 -7.4190607 -0.804856 0.9304719 -2.905842 5.0877457 -6.0755777 9.554785 3.7497814 0.8397152 -2.795654 -2.6920726 9.076821 7.608952 0.54954135 -0.2387375 1.2211695 1.5150323 -3.611824 6.7493305 -12.075653 -7.6128173 -2.9852386 3.1569183 -7.3633223 1.6577294 -6.438543 9.132387 -1.6870613 0.73488843 -7.152963 9.858044 -6.533032 -4.2225738 -2.0201595 1.7108018 -0.4064074 7.118278 16.954264 -4.885854 -10.65594 8.992024 -2.1474378 -3.0856023 -3.0887256 -5.359209 -2.561422 13.398961 1.7225698 2.2852685 -2.0582001 8.350083 4.598399 11.334355 1.8984355 10.73871 -3.6428556 5.696926 -10.994556 1.8388263 0.23111439 6.4304595 8.519234	1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as octadecanoyl (stearoyl); major species at pH 7.3. It is a conjugate base of a 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
52952641	-0.17593409 3.675572 0.6326344 -7.4898386 1.2019411 -6.9667587 -5.778904 5.480061 -2.2331824 2.6227124 13.24027 -17.728016 1.5323105 18.21855 5.039476 -7.1258864 5.0043445 3.7082164 -21.475931 7.5061407 -6.5651593 -8.214224 -1.8320404 -18.921457 -5.286635 8.92126 -0.94992644 20.54269 -9.22521 -6.518099 3.0624485 -6.229946 4.7940063 13.965213 10.647435 12.044317 -8.806159 17.684649 -0.20432383 3.90976 0.8944802 -7.287427 -2.6570084 -9.173092 -5.8016458 -8.058056 5.060858 -4.8468995 5.2588043 11.763086 12.044926 -0.85786843 9.722372 13.840076 5.9308114 -5.359786 -0.5914884 -5.903964 -2.43607 -6.165731 -6.50307 -14.938875 -4.182724 19.781734 5.7455535 -4.23378 -0.05325631 4.139365 2.6561394 1.3274037 2.5657506 -5.4672318 -5.3378477 5.689256 -4.128854 -3.8109875 -9.25052 18.022612 7.782983 10.20526 -11.618717 -6.427326 1.3004658 8.104924 5.2290745 -1.3405712 -2.5633059 -1.5355574 21.406254 -8.632233 -4.119574 6.611433 10.222637 -1.6455086 2.0248575 -0.24089053 4.5425835 1.2816956 7.4960775 9.294792 4.902025 -3.4115295 -8.786218 -2.5968914 -8.667016 10.451949 5.6692834 -5.975075 8.184051 9.671913 -8.602996 6.0013638 -15.33526 -1.8394498 4.798484 -4.5881257 0.26605654 0.5446566 9.023564 14.77009 16.871582 6.592515 -9.719624 -2.500891 10.651931 -24.9752 16.443275 8.189399 -6.1106973 9.663461 16.108377 -6.2376165 -10.976693 9.393273 17.408302 1.3123426 4.663765 6.359096 16.879599 10.48177 -11.367891 -0.5638783 -5.6654944 10.015483 20.298414 -19.960955 -7.3277497 13.831987 -13.3392105 0.57672936 8.281463 -0.77384317 -18.809143 6.604386 -10.968079 6.2270756 9.135423 11.567598 17.485249 -9.984367 -17.014555 5.626279 -7.2973366 -12.777981 19.182852 -1.7091246 12.343791 21.939753 -7.8323812 5.7543144 6.8767877 12.376896 2.560485 -0.33275667 -1.8346075 -4.484782 19.524029 7.713267 -16.108805 -12.385681 5.8617845 1.0894471 -9.7092495 -4.113085 9.647563 2.6456542 -10.1347685 4.1496615 9.366559 11.067526 5.6181746 12.246365 -2.4445703 -2.5341144 -4.541654 0.050230548 -2.123776 1.1309117 7.633088 -1.0432626 -8.561172 -5.5069046 4.7809906 8.138409 -2.088246 -8.273987 -1.2149822 -1.7484982 4.40398 0.7454349 -9.432426 3.7578545 7.523599 -9.832005 3.2168388 0.29945174 -7.5823827 6.0561805 7.610017 -3.9028015 -1.2771935 -1.773352 -10.337528 4.962655 -25.896744 -1.336014 5.6406384 -4.0258756 -3.9860582 1.6453975 4.943034 12.937939 -5.1822443 -9.075783 0.15202051 0.9274255 11.73235 1.2235804 -3.316844 1.4207042 0.96716833 -7.7437873 -0.45161766 -6.469438 5.0452023 3.3601918 11.627025 -4.920454 -7.304404 5.1874027 4.094892 1.0038402 6.454347 -0.43946257 -2.6934338 -4.696279 9.431558 -15.444408 -6.1068335 -11.369547 0.9191421 -11.452173 -6.2304363 1.2109538 1.9055786 1.5966976 0.7149638 -5.765861 8.6983185 3.0709667 -2.3302689 -8.983446 7.42417 12.039403 9.633907 7.7540245 1.6950712 -0.33843502 10.5855465 -9.12468 -16.474533 -7.824948 -14.258234 5.8489594 15.344439 1.4791732 6.273773 2.327699 12.778177 4.922669 10.955527 4.941742 13.300959 -4.205128 6.770909 -11.136649 4.6035013 -1.4942716 3.878986 10.47496	Lehualide K is an organic disulfide that is didecyl disulfide in which the hydrogens of the terminal methyl groups are replaced by 3,4-dimethoxy-5-methyl-2H-pyran-2-ones groups respectively. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and an organic disulfide.
145944449	4.8514633 7.0690403 -5.3593435 0.94553816 -3.7494166 -1.721446 -5.3054447 -0.92487967 -0.74059707 3.702252 1.2262845 -1.0211966 0.70486605 11.609357 -0.13434345 2.2453423 8.85051 1.9953787 -5.266837 8.889667 -7.4977393 -4.8929644 -4.9974265 -3.5643823 -4.155915 2.0051074 -1.1935568 9.152905 1.4845493 -0.61978364 0.18149242 -0.5666561 3.7770154 5.792719 7.890309 -0.36718637 1.8266658 1.6168138 -3.100491 -0.6022964 -4.0712547 1.1930313 6.770943 -0.80486536 1.3657115 -3.171198 4.130458 -3.8558214 -2.7976065 3.0580492 4.6502724 -3.3459635 2.4605699 -0.0929425 0.22901678 4.4497395 -0.27827147 -0.14487837 -3.6243248 1.6175911 -0.32189533 -1.1727213 -3.9024794 5.016646 -0.3863033 -0.6375391 -0.69049937 7.194256 0.46937883 -4.168497 -0.94413257 5.974471 0.13239796 -5.36962 4.4170284 -4.988922 -3.463235 9.863601 7.3730583 5.2057624 -2.9885788 -4.3538284 1.6909323 5.7204614 2.890505 -4.6605716 1.8743329 -4.1696596 12.756396 -8.489158 2.4202564 -1.5136174 -3.3114731 1.4773133 -4.701195 4.6476226 -3.9007938 -1.6659892 -4.1972117 -2.5756114 1.8794867 -9.797552 -7.105055 -2.553403 9.727904 -0.6360663 -2.5888376 -3.9802666 -5.6433034 5.7349625 -3.4633937 -1.3647566 1.6740751 0.4443361 7.040579 -5.870837 0.8554494 -0.67887443 6.1579866 4.913291 2.5433846 0.8749256 -6.2314196 -5.292702 8.6671 -8.810411 9.03908 4.0926943 -1.9831331 6.308714 6.144606 1.7715526 -10.224343 2.9825513 11.608789 4.795685 5.2927713 1.717284 4.03404 8.775848 -1.6465771 -1.0663115 0.11083903 7.2896028 1.1852337 0.13012615 -3.7709286 5.0698633 -2.4593184 1.7988492 -0.21014443 -1.1061628 -7.7831383 -0.30419803 -1.6399543 -3.731517 8.401481 0.7879745 0.8461336 -5.8309727 -5.507886 1.4859085 -7.9937577 -1.3603045 -3.9529505 -6.312158 5.9768124 1.5327585 -2.9228556 -2.0309794 -4.229067 0.8218713 3.558613 -0.70183814 0.14621788 -1.2961222 -2.5130801 4.2629147 1.0584214 6.5070024 3.1148927 1.2296844 -4.904794 -0.6298708 5.3793526 -5.159278 -2.2130742 2.222882 0.7302196 1.9038231 5.5744944 4.445613 3.8645904 -2.5105693 -3.48048 2.220189 4.724153 -0.83440554 -0.23903084 2.2169137 4.3970356 -4.697515 5.090089 3.8400116 4.195088 5.138238 1.2192149 -1.9362999 -0.8571687 4.81522 2.2647045 2.7384648 1.4604197 -0.47987816 4.8101993 2.6442883 0.35953677 -3.888171 -3.8462381 -0.96561885 4.86936 -5.769979 -2.5415685 0.43274012 -3.6791224 -5.51984 -0.6275253 -3.258438 -2.20136 -2.9579492 0.251781 0.17334825 6.8761387 -1.7018957 0.62394243 1.781643 1.72696 2.7254548 1.1542586 -3.801228 -2.7635117 -9.19638 -6.9767313 1.6900115 -3.0719173 -2.343423 3.1077542 3.7202046 -0.9069507 -3.819529 2.577888 3.9110115 1.4190749 2.5342183 -1.4287466 2.7746892 8.218611 -7.766078 2.2802026 -0.6071381 -7.6948557 0.47660697 -5.9794955 -0.3663984 -11.300317 -5.7284403 0.5759312 -2.3597229 4.0127974 3.1943195 0.00023828447 0.94859666 -2.7670915 6.646668 4.867058 -4.5018764 1.4821887 -1.6074742 -3.0854928 -6.04805 -10.050331 -4.577226 -3.1364834 3.8325999 3.02513 -8.657592 -6.253215 -0.5547712 5.814365 2.7297573 -2.754716 -4.275704 9.191221 0.2885076 -0.7852277 -7.394353 5.192523 -5.3057284 -1.4771117 5.176044	(1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione is an organic heterotetracyclic compound that is (1R,1'R)-[1,1'-bi(cyclohex-2-en-1-yl)]-6,6'-dione in which position 3 of each ring is joined to a methyl substituent of (2S,5S)-dimethylpiperazine. It is an organic heterotetracyclic compound, a bridged compound, a cyclic ketone, a member of piperazines and an azamacrocycle. It is a conjugate base of a (1S,7R,8R,14S)-6,9-dioxo-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-dien-15-ium.
104955	-4.231843 6.9613166 -0.63064146 -5.1155224 3.8845146 -8.027487 -12.008027 3.1478581 -5.9104753 2.309044 9.079623 -10.195876 1.684314 12.304124 4.4126925 -0.84154797 -0.056760356 3.3668864 -11.96686 6.0509987 -7.0895696 -0.58775514 -1.8649379 -10.030676 -1.8537155 1.1377923 -3.4105744 11.983371 -4.5141773 -5.9183207 1.7764938 -2.376535 3.6362867 2.9782288 0.44539705 4.3792915 3.797049 4.1915593 -1.5832261 -1.279204 -3.8552783 1.6375033 2.9392192 -4.798817 -3.4929378 -6.631189 8.691174 -5.906179 -0.10450278 3.6416388 8.791763 -0.21767327 4.901631 1.7684028 -1.6799333 -2.022325 -2.7698138 -6.290627 -5.2825723 -1.5299672 -4.900224 -3.9547923 -0.60930634 6.3844166 1.3243225 -0.11182621 -1.4610552 -3.76998 1.600776 3.4694595 -0.49301136 3.0873003 -1.141393 4.262627 -4.625593 1.2053517 -6.5033474 9.408972 5.372366 8.547386 0.3733328 -3.2341394 3.421083 -0.90528876 -2.2884567 -2.4293742 3.1531234 -1.0484893 13.823756 -3.3285344 -3.1532562 -7.666726 2.646229 0.34456825 1.7297184 1.6930368 -0.9809328 -0.07190223 -4.2473693 0.7263564 -2.0652068 -1.8198847 -6.856621 -5.3730536 2.2807562 2.9442213 2.0431256 -7.4691143 0.5793608 7.5268955 -3.9963787 -7.943647 -8.695103 -2.604924 8.59434 -3.743759 5.7420287 2.8877952 2.2639782 5.365852 3.6646965 -1.0264552 -7.4496384 0.7440924 8.761622 -10.7733555 8.855842 8.963042 1.3604888 2.61516 6.893715 0.7575346 -8.850325 4.157127 8.619405 4.436179 -3.017492 -2.486699 5.349864 3.8327687 -2.8999445 2.3243961 0.90546286 2.226631 12.385282 -12.292523 -1.4456166 4.8071933 -9.00104 4.341505 11.723097 -4.4097853 -12.442324 1.9968145 -2.5654993 3.049052 5.991348 3.3073704 5.301721 -8.618414 -3.1636684 -1.2437844 -6.726712 -6.1431694 7.049159 -5.0486617 14.425054 6.341491 -3.621109 -1.1725425 1.9781729 -1.2811584 6.996822 -1.6147634 3.4649746 -6.550585 6.623688 -1.423184 -9.1447 -2.8768945 7.98627 -0.4473927 -6.207797 -3.3878608 8.596545 0.57058716 -6.9394126 3.3342595 -2.4589207 0.3202821 10.358431 -1.7167258 -0.84873384 -3.8320541 -4.373159 -2.6442266 1.0480027 -1.3296359 0.44581032 -1.44394 1.1745358 -9.085676 2.1599488 2.9399545 2.866119 1.6767063 -0.4361982 -1.5512052 7.724077 4.0051684 -2.126267 4.874082 3.60822 1.8774009 2.4894395 3.201266 -4.3933134 6.248639 0.7880056 -3.6147535 5.3858404 -13.734441 -9.124212 -3.4255588 -11.5397215 1.806051 6.146202 -3.0817475 0.43322504 -3.3353205 2.0099742 11.24757 0.6318562 -3.8882508 -1.8371184 1.0102628 0.26395097 2.2378547 -0.5936788 0.5802298 1.5772074 -5.403176 -3.5626044 -1.5318155 1.5083241 -2.6500394 4.9346485 -1.1686637 -6.501453 1.7484947 2.487596 6.462136 8.529348 -1.6785805 -5.2664237 -0.047659114 2.590354 -6.89889 -2.3344617 -5.9745407 -1.4868319 -2.1050537 -5.094735 3.6020215 -3.6446676 -1.6734711 -3.8843062 0.23171444 0.4131054 4.5351396 0.13050693 -3.860267 1.29889 6.6109133 16.25652 -3.321228 3.9341514 2.3860793 -0.5765113 0.7881794 -6.920181 -10.874747 -8.365557 7.785178 7.256133 -2.3082442 5.231208 -3.402898 4.3699284 -0.939298 2.7417636 4.080378 9.317606 -6.227216 3.7155857 -4.9744644 -0.27631003 0.2865971 1.4000788 5.745537	SKF-96365 hydrochloride is the hydrochloride salt of SKF-96365. It is a TRP channel blocker. It has a role as a TRP channel blocker, an apoptosis inducer, an autophagy inducer, a GABA antagonist, an antineoplastic agent, a calcium channel blocker and a platelet aggregation inhibitor. It contains a SKF-96365 free base(1+).
5281650	-3.320746 0.48617506 -3.3060493 -4.887787 -4.1160245 -7.684618 -5.740918 2.7923713 1.5439785 3.1642432 10.939875 -10.922318 1.8479763 16.435688 10.154974 -2.552714 9.161515 -2.4241018 -17.411442 1.0078273 -1.7821555 -8.904601 -1.2810696 -9.20024 0.6633752 -4.2223015 1.367592 14.533885 -4.052369 -2.2309303 -0.71547776 -0.87630725 5.808524 2.3935418 4.80048 5.8500648 0.70829976 2.9471912 3.3573732 -4.0691457 3.7921286 -0.22172931 -3.4102604 -12.518547 2.0444903 -1.2594242 8.1178255 -4.8158875 4.413855 10.924565 7.6109514 -3.7553816 6.1279197 9.93458 1.7245551 2.8050125 -8.658915 -6.43889 -4.756655 -5.14646 -0.51696265 -4.67719 -1.7723225 6.920333 -4.0411754 -0.71624196 3.8111374 2.0926216 2.140959 6.180686 6.509115 -2.5059695 -6.295763 1.1488537 -3.3373806 -4.8108535 -10.565346 12.39409 10.742558 4.833346 -2.5480604 -4.9690313 -2.341368 1.7936083 3.2822344 -0.8320859 -1.6986988 -4.537181 10.825205 -3.3905725 -2.6393707 -4.4432015 4.2321053 -0.51372516 2.527023 2.147093 4.794144 0.6431116 -2.1835992 -1.3649874 2.1387017 -10.4335 -11.397077 -3.30531 3.2453687 4.346816 0.34164196 -4.0770035 4.3944597 -2.500308 -5.5340877 0.39607537 -7.2109385 -1.5114428 5.3281813 -7.4987516 -1.1188071 -0.3917369 5.458581 12.840511 7.866568 2.1452127 0.68557304 -1.4498122 7.2110806 -11.730975 8.641831 6.449309 -7.9797006 5.7250714 4.7948866 1.793822 -13.290318 4.6451654 15.482886 5.238139 -2.6208787 -0.6026853 12.481318 13.799015 -8.293635 -4.826103 -4.795213 9.376701 11.031977 -15.135516 -1.3397055 -0.0970208 -11.167149 0.9504117 4.14553 -2.0170207 -21.130383 6.243195 -2.2339978 1.7410239 8.65863 6.56761 5.818311 -10.488683 -9.595357 3.334834 -1.0054588 -8.71249 10.87989 -4.0045505 10.005641 9.639578 -5.0820174 -3.1883461 2.3380656 8.780861 5.7447605 -0.24835734 -2.392438 -1.1038902 8.891067 6.3615227 -5.302483 1.684686 4.0946965 -2.6710808 -12.579482 -5.3303638 6.804927 -3.53906 -8.043446 4.3884254 0.8822352 2.0424285 4.5530787 4.4120646 3.0545943 0.46892047 -4.6144533 0.60721 5.8082447 -3.9023519 -1.2521242 0.10778882 2.555888 -7.030892 3.36122 5.142829 -3.1282697 -1.434488 0.4430538 -5.4568877 4.4024425 1.1387044 -6.6682115 6.677056 0.05771719 -4.4727592 5.2891107 1.5653769 2.7252223 4.482785 0.13000314 -3.0689502 1.402754 -3.3443294 -7.1011257 1.2268162 -9.341824 0.010367997 7.0495567 -2.448728 3.0636952 -5.1164536 5.3397737 8.997828 0.50800234 -4.759339 -1.8884333 -0.22878447 -1.6335719 -2.0055678 -3.2271688 -5.9788027 1.2503893 -3.586609 -4.608965 -2.8412347 1.6365731 1.1396743 4.2002726 0.63778526 -3.3034146 3.4606965 0.9057212 5.2140903 3.9298143 0.915426 -3.3409808 -4.008649 3.5254838 -8.889306 2.151353 -7.1300073 -0.88006324 -10.813132 -6.8137245 5.394845 -8.63461 5.4482565 1.027385 3.7999132 2.9658566 5.38937 3.774653 -5.331114 1.7124982 14.505923 8.459544 -0.11773728 4.5283895 7.5594277 4.6434274 -1.9880327 -15.640841 -0.6353783 -10.119879 5.0116568 7.6640773 -7.1681857 3.1036286 1.3593047 12.250762 4.3995247 4.413529 2.4417534 9.816729 -0.6758071 1.0776649 -6.4879317 2.1393917 -0.5747354 3.664726 3.9430337	Alpha-mangostin is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 6, a methoxy group at position 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antioxidant, antimicrobial and antitumour activities. It has a role as an antineoplastic agent, an antimicrobial agent, an antioxidant and a plant metabolite. It is a member of xanthones, a member of phenols and an aromatic ether.
68108	-1.1111566 3.1036985 -1.6307414 -1.3414575 0.005654812 -3.8742828 -4.652253 2.6662917 -2.2226582 1.885072 2.9427302 -2.8208797 -0.120572 4.2979636 2.430613 -2.2229843 2.403844 0.48032176 -5.866803 1.7972531 -2.7263033 -1.497445 -0.3697489 -2.1606069 0.8641675 -1.1777542 -1.4682399 3.846029 -1.3116943 -2.8901768 -1.4040102 -1.0006737 2.1149695 1.2518888 0.299889 2.1825683 1.4287369 1.1781248 -0.12991384 -0.077454776 -0.86522305 2.1307216 1.6987724 -2.6917982 -0.46977615 -1.83007 4.679066 -2.263278 -0.9403658 1.2848842 3.9398427 0.31247005 2.3702035 1.8577985 -2.0360599 -0.5616956 -2.8350732 -4.105487 -3.2585187 0.47188854 -0.13506398 0.38315988 -0.6960725 0.5350307 -1.4871538 1.9497161 -0.11133784 0.82162726 -0.1824534 1.5257747 -0.6593218 1.033938 -0.110386066 0.9029753 -1.2499224 -1.3125193 -2.0707755 4.3950996 2.5089183 4.2212033 1.0543338 -2.1737473 1.6268957 -0.49913126 -1.5097963 -0.33220333 1.0908132 -1.3737078 3.7354853 -1.2926157 -1.1177961 -4.3061867 -0.39453635 0.62595105 0.14666551 0.5208114 -0.5018222 0.6282096 -3.26497 -0.42949986 -3.6190188 -2.5350177 -2.5811675 -1.6435091 2.5269928 0.7070358 1.0589188 -3.6680055 1.7597754 -1.1294267 -1.7143174 -2.279164 -2.6051524 -1.2818987 4.350399 -2.443232 1.6467626 -0.0073775835 1.083047 3.5583994 0.6172163 -0.8675422 -3.0120487 -1.030112 4.6277823 -3.8815646 1.638579 3.1490862 0.3408204 1.0331377 2.8274605 1.0894774 -2.9334705 1.0045812 4.209479 1.8131574 -1.4373243 -3.4746923 -1.3917091 3.7339785 -0.8866134 -0.62939763 -0.42535275 3.3896577 5.677857 -2.067759 0.14583951 0.65352386 -3.972473 -0.47543418 5.6771135 -2.759387 -6.968598 1.0641959 -0.8750945 -0.45037597 1.4075129 -0.7989596 -0.077767245 -5.0630827 -0.20509383 -0.16060096 -1.8891608 -2.2221413 3.5249178 -1.3017293 5.655406 2.218777 -2.2885087 -2.941248 -0.55797124 -0.9193082 3.6965141 -0.53658646 1.5508227 -2.439667 2.148508 -0.5777136 -3.2794652 0.38479054 4.4984193 -0.37606096 -3.7628355 -0.8024504 1.1870637 0.6558131 -3.5513294 1.6083822 -1.4641377 -0.4001075 4.422471 -2.3620162 -0.1899582 -0.6495224 -2.928158 -1.7190899 3.0347505 0.034971986 -1.9761742 -0.9324916 -0.057309926 -5.974013 0.6464362 2.5880601 0.19961041 1.3563402 0.65725917 -1.1770971 4.1697874 1.8203518 -0.613135 3.9540157 0.7606372 0.7189679 2.731941 1.0974597 -1.3192792 1.8276446 -1.6151297 -1.7757974 1.0471892 -5.6838827 -3.465065 -3.166336 -3.3246865 0.30413458 4.743894 -1.2820717 0.92215717 -2.4425402 1.4945524 5.0402966 2.462916 -0.54507434 -2.507177 -0.7154958 -2.0519726 0.7741821 1.4830201 -1.7081941 0.17102945 -3.6486456 -3.130125 0.24620725 -0.5799321 -1.1701607 2.3171008 0.47885692 -3.4493124 1.1565777 1.794769 2.9342048 2.355688 -1.4621857 -2.7648952 0.46337864 2.2376251 -2.2556424 0.1715998 -4.210805 -0.8240054 -1.4906238 -2.8795383 3.8182104 -3.9945285 -0.64001596 -2.9612029 0.45074698 -0.024250612 3.729381 1.7304631 -1.7586282 0.9075823 4.3012476 6.3112993 -1.7236667 2.235428 3.4257278 0.18334298 -0.4553612 -4.980018 -4.376315 -2.676681 4.818646 1.6502757 -1.9877582 2.412574 -0.62833196 3.601366 0.3667764 0.83814836 1.5204356 4.1312685 -1.1749468 1.5543299 -2.1422698 0.8778599 -0.17968383 -0.20773515 2.7935727	Isocoumarin is the simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1. It derives from a hydride of a 1H-isochromene.
253935	-1.3734535 4.0863037 -0.9241131 -3.98011 -0.6701767 -6.1580033 -6.512809 2.2209153 -2.560265 1.7857652 8.13049 -8.992247 1.6578039 11.105945 5.0678015 -3.8573105 4.100695 0.5445596 -11.313617 3.2706153 -2.9284706 -6.7009234 -0.23261662 -6.80873 -0.83050823 -1.0002644 -1.8476605 10.93128 -3.5700068 -6.2083125 0.54932475 -1.0586698 1.7562937 4.596625 1.5089778 5.6333838 -0.005039893 4.081963 0.27187306 -1.6350471 -1.3708744 4.333948 2.9394882 -9.488594 -0.31580147 -4.836042 6.9174366 -4.185567 2.7405097 4.5648065 7.8666167 -1.3705573 4.3362484 4.976003 -1.2122635 1.6282053 -3.5624218 -5.2399354 -3.9809723 -1.2585722 -1.0803612 -2.6692 -3.8094516 5.735907 -0.19193175 0.6633725 2.1057422 -0.16063932 -0.5836426 3.5818713 0.612632 0.045582138 -4.3107443 1.6213589 -1.4413521 -2.4502435 -7.0433164 10.195894 7.2588825 7.6314917 0.86229575 -3.5583887 0.7614294 2.107304 0.59661937 -2.0765388 0.91778374 -4.33003 11.085909 -3.9905312 -1.7584122 -5.295348 0.31846586 -0.7507871 2.4155269 2.3187027 3.5067182 1.6822388 -3.006889 -0.4418261 -0.8711431 -7.743982 -6.430225 -2.1747072 2.2942133 5.3183656 -0.37719366 -8.608248 1.3738315 4.988339 -4.7312517 -2.835399 -6.6975737 -3.8769162 6.876323 -3.0992522 3.5193646 0.86331105 3.042815 7.434498 3.5108705 0.15462844 -2.4482586 -0.86279297 8.943332 -11.058873 7.5415816 6.128171 -1.4883434 4.1543827 5.9309225 -0.07287204 -9.172461 2.2586715 9.503215 6.3179636 -2.4519799 -0.85971206 5.843383 8.212462 -5.002377 -0.34170747 -3.7054205 3.020339 9.960583 -11.405577 -3.2641482 0.7420964 -6.5908227 1.3828568 6.4781523 -4.898237 -14.43606 2.98899 -1.2839769 0.049767155 3.8812776 2.0451322 4.060153 -8.872573 -3.8474402 1.8302563 -2.1825027 -5.651447 6.419037 -1.2864875 10.439702 7.441646 -6.4312367 -2.5056288 3.0412767 5.878469 4.3495207 0.7500074 0.10382505 -4.286593 5.552497 3.0648098 -6.2218637 -0.4750576 5.0891547 0.6610625 -9.061911 -3.0966766 3.5680552 -0.050356187 -10.573037 5.773634 -0.5610319 1.6412328 5.879977 0.40536866 0.55190283 -1.7500424 -1.9587 -4.365076 5.565689 -0.33226466 0.20039003 0.27046594 0.6692851 -7.7402673 1.3679647 4.4840093 -0.23051961 1.5497133 0.076833755 -1.2427235 6.2360954 2.711197 -3.637591 6.515076 2.2592742 -2.6213403 5.362078 2.1587203 -2.323228 3.5667887 0.782284 -1.5606897 3.006868 -8.222819 -8.539438 -1.6898766 -7.8370104 0.0010209158 7.681103 -2.0844467 2.3833878 -2.414866 3.9147887 10.786137 2.422514 -7.294475 -1.2022898 0.71920735 -0.016392857 -0.7459918 -1.6574733 -3.4142478 -0.2507243 -2.6291933 -3.8211145 0.48787364 -1.4335194 -4.1531696 5.4917426 0.8031989 -5.1545773 0.0791677 0.7967427 5.4372535 3.6783507 -1.3905581 -3.7338364 0.07662669 4.6308494 -3.2710557 0.27779242 -7.5088353 -1.1879703 -4.696166 -6.7339935 3.461029 -6.405205 0.8524444 -2.0453355 0.5446056 1.6699375 2.500141 2.7310038 -4.9713616 1.3330945 11.349734 10.329768 -4.034671 2.844728 6.391661 2.0968242 -1.6895763 -11.883037 -7.5802784 -6.164285 7.96721 4.967742 -2.3487659 3.5262108 -1.1244695 8.899587 1.3699898 4.1550646 3.543472 10.511547 -2.7649927 1.7517986 -8.07947 1.6346842 -0.15828785 1.5471034 7.912262	2,2-dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, a propyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and an acetate ester.
5283076	3.234685 9.619857 1.6055181 -6.218756 0.16156325 -7.492566 -4.8487477 3.710785 -4.5945134 7.6179023 6.285202 -6.0701 -0.3682606 2.9627643 1.7453653 -1.2135153 5.3834386 1.6258929 -14.246495 5.745251 -6.239089 -9.267994 -3.9185717 -11.156849 -6.23327 8.394907 5.459515 11.818153 -3.0996015 -6.8439035 0.24039237 -5.506963 -1.778129 8.174978 13.648113 5.5297174 -1.9416838 10.411059 -3.817486 4.0174828 -3.91383 -5.9806933 1.9023719 0.3962509 -9.176741 1.1427125 -0.27086732 3.6682267 -1.459475 8.743739 6.776627 1.6747242 7.812646 3.2010477 4.8072877 -4.2595215 1.0828663 3.2268043 0.23666883 -4.9011717 1.3140653 -8.214245 2.4833078 11.135255 1.5026807 -2.8277209 2.2262933 0.5434555 1.9746305 -7.8511467 1.587158 2.3852897 -7.3075614 3.2295256 0.047595948 0.053520456 -5.8579073 8.849401 2.7881644 1.1894255 -6.98959 -3.496185 1.3846948 7.3722377 3.12613 -3.1228921 1.7608556 -0.046381008 11.303324 -6.5265183 2.442614 2.9899375 5.881244 -0.4623486 -1.1522628 0.8600441 0.12555362 -0.050936706 0.8108391 0.70985717 5.2547903 1.780494 -7.1824355 -2.4327908 -0.22198047 5.2307434 -3.1941555 2.1600363 2.2377884 9.092633 -8.698048 -0.32684338 -6.5194845 -3.0437593 4.2081876 -3.6674519 -5.048279 6.9481883 5.526449 8.879295 10.590478 2.2432861 -4.040535 0.08760894 6.733145 -16.101507 9.917592 10.625548 -7.212463 8.905951 9.240515 -2.7980225 -7.5615163 5.0006466 10.665434 -2.5497038 3.3434215 1.0846491 13.875822 5.1425056 -3.2748926 0.6653647 2.434139 7.257388 10.27366 -11.835577 -5.16595 10.788406 -9.654754 2.0208676 2.7464628 -0.42450833 -9.566296 3.3119903 -3.188009 1.3717285 7.811621 9.721153 14.965724 -5.407437 -14.317253 2.5925462 -4.347931 -5.966245 5.170905 -0.8783708 9.525372 8.847601 -7.4554796 4.1354036 0.73320836 9.321869 0.5501475 1.1845001 -1.8157405 0.24410579 12.376061 7.975744 -8.125915 -6.4017725 0.6629034 1.198577 -9.001429 2.3786647 6.9468293 2.5563562 -1.0010735 -4.241332 4.232874 6.1249404 4.870944 11.56663 -0.02262368 -1.532054 1.0098062 6.8120084 5.068786 4.871554 4.887799 2.5604784 0.41735137 -0.5870354 4.5460844 4.5153956 3.5339754 -3.9709134 0.21641374 -3.531538 1.945618 1.0072745 0.8489058 1.7271638 2.9666643 -8.617997 1.5781049 1.0653049 -2.9430566 -4.506307 4.2141647 -5.178715 -1.058302 4.8847184 -4.0206685 6.644382 -13.072542 -0.23036134 -8.403281 2.9873722 -3.1173396 3.8515482 3.4052103 0.006234008 -1.7775897 -3.157495 1.2775675 -0.66839176 10.117213 -1.0183258 -6.2025814 -5.2459307 -2.1133566 -2.032086 1.2866484 -2.5433753 5.222391 3.1374853 -1.6846418 -2.3438635 -4.348277 5.353413 9.723175 1.4583875 -1.8675197 4.107655 3.69595 -3.3382616 9.602887 -6.192006 -8.521587 -2.687056 1.013202 -6.1671357 -3.6361952 -3.1357617 3.492677 1.3411709 7.7653623 -2.8351614 9.666012 -2.9897597 -4.1033316 -0.4230443 0.6736424 0.39627367 5.4261246 10.003002 -1.7563044 -3.5906363 5.218242 -3.7500753 -5.6813126 1.8578277 -0.99000335 0.37670243 8.376328 -0.045071065 -2.667977 -2.6118307 8.81169 4.8669043 4.7678084 -1.8354936 9.994411 -1.189201 1.496575 -9.410751 4.1479144 0.2719302 4.598762 4.103758	Prostaglandin F2alpha 1-ethanolamide is an N-acylethanolamine compound formed by a condensation of prostaglandin F2alpha and ethanolamine. It is a N-acylethanolamine and a prostaglandins Falpha. It derives from a prostaglandin F2alpha.
86851	-0.21563056 2.2262373 -0.35896626 -3.0213873 -2.176095 -3.147431 -0.74867505 0.46068332 -0.44385105 0.30450442 1.6134349 -4.0578513 -0.14370012 0.8581788 -0.9058665 -0.6176144 -0.7380107 -1.1933802 -4.2326703 1.4586116 -3.2276964 -2.0202756 -1.2287935 -3.1911426 -2.5986032 -0.8472715 0.7051041 4.606122 -1.8215629 -2.3321652 1.2896711 -2.0817804 -2.2664642 2.9408493 3.9397435 1.8250484 -1.2561823 2.2182276 -1.8952048 1.5908638 -0.29778942 0.096648276 -1.0354296 -2.0008478 -3.5684783 -1.5015513 0.54412746 1.2032603 0.7000799 3.5398953 3.1801054 0.07296989 0.67598236 1.051922 1.5168798 -0.8484162 1.8814808 -0.076610066 -0.5598927 -1.6952481 -1.7489312 -3.9181247 2.1544073 4.98147 -1.0670954 1.5055959 2.7512825 0.7474613 0.3621762 0.46852443 -0.51829284 2.9328086 -4.1600018 -0.030152485 -2.0380461 -0.52209055 -3.364112 2.795776 0.7903107 3.3927612 -2.680401 0.7259915 -0.7765787 2.120956 1.3045053 -2.7501035 0.7369444 1.1951987 5.912722 -1.3651862 -1.6634108 -0.35581326 -0.3291226 0.82914275 -0.5873463 2.152292 0.45650637 0.7710875 -0.6172244 1.1625894 1.41893 -0.16079727 -1.0748339 -1.0684282 -0.914312 -0.5601059 -1.9800421 -0.14392123 -1.4060996 2.7763789 -1.476469 -2.6137326 -3.748488 0.28154993 0.3539831 -0.4268319 -0.19695881 2.1574607 0.8633477 2.5181239 1.317952 1.7342685 -1.7420301 0.5583559 -0.21461998 -4.1373467 4.810706 4.1336603 -0.344266 0.9432177 4.981561 -1.1336226 -3.7842712 2.2499716 1.7485114 -0.20217787 -0.8633524 1.6691158 5.403155 0.5870638 -2.620185 -0.07592159 -2.187262 1.650951 3.3019168 -6.124755 -1.2415175 2.0618372 -1.9539843 0.23580326 -0.48808166 -0.688956 -4.1680555 2.5247536 0.3521172 -0.71385324 1.3855433 2.7334683 3.4456413 -1.7267749 -3.0824566 0.49674585 -0.93342817 -3.221349 0.22528897 -1.0375694 4.289833 2.3849647 -2.5234442 0.69136935 0.18597853 4.5221 -0.05556871 1.2133915 -1.6035092 -2.3731053 3.6971505 4.47612 -4.294916 -5.6083074 1.060782 0.106336296 -2.2201 1.2637359 1.6905527 1.1467946 -1.4745986 2.4123569 1.0076835 3.3914976 1.8208146 4.2723455 0.27964446 -1.9545436 0.909809 -1.497491 1.9236531 2.035247 0.7706795 0.90787876 -1.4416032 0.5532172 1.0832293 3.4226732 -0.33048832 -0.8502854 1.208072 0.451308 1.4306477 1.4406722 0.67392683 -2.6810708 -0.95742065 -1.3663429 -0.80279624 2.109503 -1.4432528 0.33084136 2.1132057 0.5806925 -0.70902246 0.5262309 -1.6932526 1.0170602 -5.7458124 0.2505927 -1.2531654 2.19405 -2.5513523 2.478283 1.8756496 2.4818335 -2.3557813 -2.2867632 2.4625146 -0.2066066 2.2117245 -0.43742037 -1.7088782 -1.1359729 -0.96982133 2.031745 1.9368486 -0.95844406 2.1745584 -0.16853537 -1.0850956 -0.42044058 -2.0668054 -0.22435088 2.2019553 0.61303204 0.1471358 1.1157134 -0.62647223 -0.7736992 0.9454423 -0.92834306 -0.048383716 1.6878419 0.9539792 -0.97855663 -1.4639087 -0.44656283 1.9741774 1.7292572 0.57214457 0.14325859 1.3327017 -1.4307748 0.51662445 -2.5258768 -0.2655155 0.8062842 3.794352 1.0630754 0.81540465 -0.5274558 0.66001624 -0.92936444 -2.9912808 0.5534861 -1.2525357 1.7105715 3.7124922 0.43934944 -0.56978226 -0.36418688 2.0316644 0.9569525 3.3800814 1.0288568 3.5775974 -4.0275836 -0.79509676 -4.938191 -1.5128484 -0.23162943 0.35011604 1.7086383	3-methylbutyl 2-hydroxypropanoate is a carboxylic ester obtained by the formal condensation of the carboxy group of 2-hydroxypropanoic acid with the hydroxy group of isoamylol. It has a role as a metabolite. It derives from an isoamylol and a 2-hydroxypropanoic acid.
774	-1.8305341 1.3791268 -0.35270756 -0.6196842 3.0969925 -2.6005077 -3.7774196 2.4243598 -0.6567117 0.4496582 -0.31519082 -2.152033 1.3408775 2.4057615 0.36610222 0.14949006 -0.74452984 1.579135 -4.1579456 1.2255847 -2.5586975 -0.43078455 -1.7050054 -2.4680905 -0.6332971 1.3328577 -1.4034401 1.893583 -1.9136679 -1.4226379 0.21691385 -0.306537 1.3973823 0.6011634 0.40721706 0.49394712 0.53127563 1.5023192 0.57268167 0.47539744 -0.76540315 -1.6103122 -0.5344876 -0.00568451 -2.709615 -0.44263998 1.2990745 0.39576522 0.043944772 0.856932 0.09676439 0.09159927 1.7022839 0.8477571 -0.7254718 -1.5609409 0.89569294 -1.7971749 -1.9978894 -2.0766943 -2.065009 -0.78368956 2.4515827 1.5479461 -0.6739497 0.38992625 -0.9617173 0.47738612 0.038624674 0.1792607 -0.4652203 2.1454906 -1.7824386 -1.2030348 -1.2994838 0.89957553 -2.2262154 0.5523775 1.833617 3.4341817 0.4518227 0.6757551 1.1497445 2.1098962 -0.6126655 0.3717142 3.2372148 0.40280852 2.4572022 -0.3301462 -2.369442 0.42101562 -0.96412647 -0.63648576 -1.1144502 -0.025844574 -1.000546 0.9085877 -1.4247513 0.089013085 -0.7033042 1.03525 -1.0631814 -1.3241849 1.1278231 -1.259833 2.4062583 -1.3815535 0.1797125 1.7025973 -0.44855207 -2.4529443 -1.559675 -0.8137993 2.4350984 -2.067692 2.8100622 0.96400726 2.400501 2.2990735 1.7190315 -0.046691246 -4.0581145 0.27074465 1.8966446 -2.6783416 3.1596348 2.0424545 2.312918 1.4561479 3.5071824 -0.2281713 -1.950159 1.3227217 4.0473824 1.3330858 -0.09288996 -1.9590106 4.3748827 3.70685 -0.5511867 0.07822171 1.6203305 2.5912833 2.9446301 -4.102863 -0.6812346 2.2835767 -5.4355407 1.5228292 2.696983 1.473074 -4.211921 -0.897979 -1.2605637 0.14441274 3.5965216 0.86978054 2.2681913 -2.5330427 -0.36355522 1.6306573 -2.614925 -2.2844334 1.6044521 -3.7803872 2.5723495 0.6413574 0.110303655 -0.04468865 -1.3259747 -0.51341623 2.4503949 -1.4709868 1.1817675 -2.0444446 1.8241827 0.64350986 -1.6353263 -2.3031504 2.444635 -0.99258214 -0.7933595 -2.134392 5.1555734 -0.88591933 -1.4720638 0.95218754 0.032958083 0.5496665 7.103115 2.244432 -0.8477447 -1.3777742 -2.3343692 0.287842 -0.79989713 -0.19785345 0.3604289 -2.0282137 0.9389738 -4.017042 2.1616333 0.34792405 -1.199966 1.8154025 0.31212196 0.9299118 2.5555193 2.5334606 0.53929204 2.7103493 1.6996909 0.9983543 1.7324741 1.0657725 -1.1781116 1.2044151 -0.6582602 -0.5974385 0.89705646 -3.34647 -2.089049 -0.18082283 -3.7784097 -1.1399615 -0.15342364 -2.2567706 0.25580978 -1.8289186 -2.1805077 1.9008557 -0.44386762 -1.1275486 0.96454203 1.8403912 1.8062333 0.7675375 1.8475949 1.2285488 0.809056 -1.4865487 -1.71181 0.32100755 2.1830494 -1.3568323 1.9343745 0.80158603 -0.42271802 0.9021566 2.2815921 1.1837808 0.24505155 0.6934272 -1.9611323 0.7181901 1.9932883 -5.283584 -0.005428057 -1.2320566 -0.23032954 -0.8139546 -1.4615098 0.69590753 -0.36901054 -0.5767009 0.74737376 0.2099879 1.673121 0.927993 -1.0477562 1.3241025 1.1118228 2.160039 3.670627 -1.7722472 1.4986289 -0.26218826 -1.5402086 -0.8838002 0.27109128 -3.229708 -1.966088 0.73565716 3.1548333 -3.0639613 0.9730171 -0.3415635 0.6372828 -1.9865242 3.0066326 0.7604608 1.3300902 -1.2050561 0.10156098 -1.2986816 -0.026847556 0.106125206 0.650846 1.2616518	Histamine is a member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-aminoethyl group. It has a role as a human metabolite, a mouse metabolite and a neurotransmitter. It is an aralkylamino compound and a member of imidazoles. It is a conjugate base of a histaminium.
28805446	2.1383057 2.6661181 -1.2450491 -0.8364988 -1.9785616 -1.8768042 -2.4111505 -0.9748233 -1.6405938 1.0512729 1.0642378 -1.7164412 -0.7409595 -1.270201 -1.3550178 1.2284421 2.948565 0.5702621 -0.051405102 2.9626575 -2.3426735 -0.075706154 -2.0464609 -2.9718978 -1.5489392 1.4395419 -0.12508108 1.7687768 -0.7421337 0.61415464 0.53219336 1.1823889 2.1126223 2.9331243 2.4139323 -1.4514904 -1.2528418 -0.25961462 0.4408379 0.9137768 -2.4310596 1.3058947 0.21822824 0.8387135 1.0615289 -0.34825853 -0.39729828 -1.1549485 -0.967544 0.597064 0.5101761 -1.6922519 0.00021882355 0.1278497 0.9326806 2.216923 0.5960905 1.099834 -2.9479792 0.1990582 0.3156885 0.381802 -0.34278685 2.6421711 -1.3912077 0.050676584 -0.27572107 2.3637376 -0.345178 -0.45632815 0.20096743 3.8625128 -3.438149 -2.7152388 0.34723857 -2.851688 -2.0018384 1.48166 2.9003546 2.3248298 -1.5974438 -2.4202685 -1.5492531 3.4552705 2.4468508 -2.5456073 0.16675694 0.0468518 3.7347918 -1.6134611 -0.3640285 0.27298748 -2.2485895 2.717448 -2.6191008 1.4679672 -1.8067824 -1.8872049 -0.911967 -0.8931926 3.4293745 -3.9721012 -3.224229 -1.1204281 3.6149745 -0.6017541 -1.4318328 -2.0275908 -2.4539518 3.7889457 -0.22351526 0.010608807 0.060026485 1.1590594 3.8058472 -4.791429 1.2912275 0.7887179 1.8491619 1.7098911 -0.26275498 -0.3725415 -2.3662667 -1.5000732 2.7018075 -3.4140584 5.3683653 1.1335201 -0.1772431 1.8941638 1.815968 -0.16399318 -4.117626 3.9713438 4.386726 0.99222374 2.4153712 0.76890993 3.2406092 2.2157838 -0.67963916 -2.4701087 1.6456867 2.9878511 1.193435 -1.5085016 -1.3533361 4.0117307 -1.8719027 1.3684134 -1.1514248 1.7968488 -0.90912914 -2.1373339 -0.2556789 -1.2535238 3.8992026 0.30404 1.6029531 -2.310998 -3.7598243 -0.5655524 -3.4455583 -0.50202525 -1.158413 -2.9462452 4.8441715 1.5562807 -1.5188944 -1.3730615 -2.849117 -0.346448 2.356441 -0.57229525 0.83583486 -0.82878083 -0.9873491 4.1873946 -0.83571917 0.68990743 0.15587044 0.27510315 -2.2167566 -0.20644082 2.7599711 -2.3483453 -0.19781712 -0.13731416 0.82368314 0.8312212 4.2601047 1.7883602 1.9649312 -0.7494094 -2.8151004 1.2605258 2.3075042 -0.5061619 0.6265027 0.3752007 0.7590693 -1.6677942 1.732235 2.6126728 -0.14536199 0.6492235 1.0549252 2.3632932 -1.5966253 3.5234861 1.2020801 0.7961397 0.5245006 -0.33062744 3.9495466 1.5855644 -0.39200637 -3.1569536 -1.9675664 1.1243405 3.8824577 -2.0882485 -1.6970993 -0.8102781 -2.1068122 -1.8076934 0.369467 -2.2531233 -2.2367923 0.8519142 -2.1353142 0.030894525 -0.3362647 -0.86248004 0.97455066 2.8253691 1.0771015 1.08156 0.412201 0.2111142 1.6582866 -2.4862745 -2.7492218 1.2087879 -2.4824114 -2.5892375 1.6218227 2.5649354 -0.7450578 0.29532832 2.8984842 1.3201014 -0.50272524 1.6323913 -0.8197914 3.1262722 3.3920352 -5.1887617 2.1539896 -1.0920882 -3.7177062 -0.94436795 -1.9275299 -0.32445064 -3.6669781 -1.1640847 -0.47070864 1.3352506 3.3043349 0.6007212 -1.3845929 0.5232454 0.5000248 2.0429342 2.0506387 -2.7964067 -0.6257719 -1.31053 -3.329152 -0.9748679 -3.434215 -2.0792172 -1.8156927 -0.9213903 0.45473897 -3.7239623 -1.1338862 0.15101214 1.7357979 -1.4874852 2.0337443 -3.4191728 3.3071933 0.23718765 -0.3437595 -3.3213186 1.338825 -1.7122064 1.4641902 1.5645708	(S)-piperazin-4-ium-2-carboxamide(1+) is conjugate acid of (S)-piperazine-2-carboxamide arising from selective protonation at the 4-position. It is a conjugate acid of a (S)-piperazine-2-carboxamide.
3084216	-6.957077 3.4924612 -4.3078747 -2.2766612 -2.648891 -11.174736 -12.650806 1.8106043 3.4819167 0.63847107 16.573214 -18.293436 -0.8686913 29.982914 14.270272 -3.0415814 13.31436 -1.0456605 -26.585266 11.747327 -4.835977 -9.282422 3.8137767 -8.180429 1.3813611 -1.5183895 -3.9373207 18.159733 -5.521086 -5.4118443 2.0076904 -2.4348016 10.042435 9.771454 2.6930017 8.893127 -0.23375776 4.486469 4.790045 -4.422911 1.2298287 4.489804 -6.690255 -16.93801 8.911199 -7.4288335 16.229446 -11.795324 7.3560944 12.178514 11.703523 -5.624421 6.5901227 10.480093 -0.34490964 4.2855487 -10.661004 -9.686399 -9.149652 -4.843973 -5.597344 -4.984117 -6.629385 5.1309867 -1.7033403 -5.523939 2.973979 7.5667486 0.12559274 8.228514 6.576707 -4.9446254 -2.6155984 0.72190475 -5.955303 -6.3302565 -15.093432 22.505575 17.221048 18.271719 -1.4695188 -9.6600275 0.14397335 1.2508234 2.6486602 -0.8701264 -5.253345 -7.364339 19.07778 -7.729299 -5.8439417 -8.671108 0.9553344 -1.1801194 6.35936 4.2956276 5.02993 3.118682 -3.9126368 0.27287355 -2.7851117 -17.306698 -13.433845 -2.8598173 7.246242 4.404094 2.4530373 -13.049421 5.428301 -1.6974486 -8.993543 -1.0100011 -7.108805 -1.2160989 14.744654 -5.6755867 1.0455614 -3.5026047 6.5779724 11.848506 11.165113 0.92005634 -7.376578 -5.2227244 14.541091 -14.865713 12.602894 7.7710743 -12.282878 5.453088 6.007641 4.061049 -16.203213 3.710757 20.61547 10.481177 -2.5132174 -4.7439747 6.230297 20.083084 -9.207667 -7.8126535 -8.235027 9.149334 18.172173 -10.49891 -2.2268195 0.47887504 -11.1059265 0.15060723 14.117296 -4.4558334 -29.723265 5.891424 -6.8774867 5.8739767 11.655326 2.108263 0.54009694 -15.170803 -8.825202 2.547061 -4.3847632 -6.130103 21.242922 -9.200989 17.280405 12.531473 -6.4726667 -7.4595423 2.1828613 5.6310034 9.965555 -4.7152667 3.4155307 -2.0205865 8.186655 4.906631 -5.9421554 4.836804 8.39005 -1.8247863 -13.1305275 -7.1261826 6.2528157 -7.0912075 -13.413528 9.897935 2.235967 3.9023228 5.312242 -3.271801 1.2978754 0.93939793 -10.636356 -2.9683733 3.0190408 -7.9263854 -2.554162 -3.5629258 4.2907143 -11.666484 2.90175 5.935875 -2.6174884 1.4047935 -2.9582458 -4.061986 8.170339 4.6322546 -6.358277 11.588834 -0.8912829 0.111937866 6.5744247 2.9678645 0.10779052 13.285868 -3.4407573 -4.4251313 4.11222 -16.724525 -9.624082 -3.44054 -9.555151 -5.3444757 16.753769 -7.564301 5.2475767 -11.423096 9.081164 19.787123 3.5205305 -6.1797996 -5.737974 -0.34936255 -3.0476682 1.2546997 0.5686579 -4.5837 1.1194887 -11.686769 -9.2931385 -1.9021375 3.4724016 -2.3042443 9.740976 0.6031828 -5.2560067 0.6400732 -0.28228077 9.014571 12.407841 -1.4198328 -7.8399677 -2.5230212 4.0785756 -10.027055 5.165786 -13.5968 -0.21274188 -10.740986 -9.37805 10.78525 -12.950329 2.7377086 -4.667177 0.72749 0.21868011 10.704067 9.355463 -8.908797 1.0050442 19.775429 18.747814 -4.9937525 10.792316 10.435565 6.993852 -4.2026315 -20.603779 -12.665242 -14.693548 14.099928 13.062966 -10.023315 7.4465923 0.77201796 14.168865 1.3013953 0.3168044 1.8222003 16.434315 -6.6539516 4.92048 -6.862424 0.5707226 -2.014619 3.564572 10.41922	Aurasperone A is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol, an organooxygen heterocyclic antibiotic and a naphtho-gamma-pyrone. It is a conjugate acid of an aurasperone A(2-).
49864613	-0.9307242 3.8972464 -1.431905 -8.672819 -2.3005862 -9.809598 0.003981188 2.9244816 -3.824633 -0.12718268 2.8497307 -9.801944 -0.39905852 -1.0153971 -2.6498113 -3.70222 -1.7395096 -3.3144622 -9.162506 4.286151 -8.61261 -6.2398624 -2.3922644 -6.6919107 -4.1788573 -0.17625669 4.370742 5.5207095 -4.163511 -7.3137445 1.647227 -4.8272285 -1.796644 6.8029275 4.7913766 5.1093364 -1.5574787 3.955687 -1.6232319 8.95463 -1.9745617 -0.113316715 -2.7088687 -1.6485119 -11.341342 -1.2525386 0.55747867 2.770546 -1.2005923 7.3676972 6.4054637 2.9562793 0.53393644 4.7680664 4.103872 -0.278809 5.035688 1.5675174 -1.00366 -4.568882 -0.73473763 -7.018918 8.583505 7.5190725 -6.955215 4.6914473 7.4279747 4.9613647 -0.1636944 0.16295859 0.69390726 7.384598 -9.216161 -0.8171491 -4.5247297 -1.2558478 -5.3263636 0.29183716 2.271779 8.235881 -8.015794 -2.132513 -3.6197462 7.0189867 5.9364123 -5.9044323 -0.9183783 4.1065435 7.4360876 -0.44299614 -2.7891161 0.11741547 -1.615697 4.09581 -1.299102 4.4169407 0.29166126 0.61188394 -5.330845 2.8981318 2.8948715 0.9114054 -3.6369286 -4.169169 -0.24153048 -3.6558864 -4.9287634 1.5422422 -2.7212622 4.9393272 -5.678186 -6.040168 -7.4588485 1.2143782 -0.2827093 -1.5739888 2.7779212 6.665111 1.9450743 6.5655622 2.26203 0.72205234 -4.644135 0.3014156 2.2418911 -7.376626 10.677561 11.1803665 -1.6688199 0.5867563 12.126611 -0.13774809 -7.4551244 6.5503907 5.2523108 -3.0352204 -3.305043 0.24390857 13.485505 -0.4814923 -2.9935396 -3.0802894 -1.0001742 5.590634 8.967349 -12.306427 -2.8507023 4.6617355 -5.967989 -0.79630566 0.6624337 -2.7420766 -7.533047 5.3325424 0.18811625 -1.5078256 5.271737 4.869736 6.7515693 -3.5401385 -8.399751 0.9884486 -3.0129611 -7.6336927 0.8837378 -6.6482553 11.627522 3.8592281 -3.97334 -0.6909611 -3.2870965 7.6441607 2.6612859 2.504145 -2.2341106 -4.0334 11.9526 10.425803 -11.640674 -14.273034 6.283521 -2.4094179 -5.2368045 3.8081045 6.595657 3.9934363 -4.2148046 2.7523866 4.567462 8.331989 7.807732 8.182056 3.0875502 -6.04615 -1.0300434 -0.033333585 4.3993883 3.9233236 2.5467916 -1.4014899 -4.7160664 -2.421185 1.3347741 6.2175417 -1.6060435 -2.0704403 6.3756304 1.9331758 6.006135 3.8790264 2.8265064 -1.4173228 -0.66557354 -1.4100163 1.7851182 3.1281395 -6.507682 -0.74234486 4.2367787 0.67142 -1.3289316 3.26771 -4.8791714 3.9361331 -11.00022 1.2909591 -3.5701199 4.529583 -7.754156 6.477626 1.7956076 4.027216 -7.856198 -3.8237348 4.9527154 1.6025928 4.713024 -0.42265636 -2.861144 -0.7094845 0.93680334 3.591229 1.1278661 -1.3726157 3.9596844 -3.3788157 -2.0319762 -1.0661498 -5.8668575 0.60096776 7.77089 3.6643136 -2.2213182 4.095488 -3.8833482 -0.7135179 7.3787146 -1.7904688 2.1564882 1.5049866 2.4077883 -5.778826 -1.9669443 0.1384637 2.1769736 2.978502 4.480356 2.9176803 5.8528533 -3.5113146 -1.1022761 -2.2423694 1.4442322 4.9180093 7.47736 -1.7957747 -0.14728428 1.9540449 -2.8439906 -2.820917 -8.221646 2.064765 0.019158468 4.2044935 7.9797907 -0.122439094 -0.12434331 1.9251077 4.1143684 -1.2505381 11.491562 -0.9919177 6.155629 -7.2652717 -4.0781164 -8.627544 -0.29760447 0.47926432 4.1085105 3.3737252	Leu-Leu-Asp is a tripeptide composed of two L-leucine units joined to L-aspartic acid by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-aspartic acid.
72193729	3.2259052 5.475324 1.636849 -5.227329 -1.6383574 -4.0727024 -4.5834465 1.4693719 -7.932276 5.818735 9.510455 -5.0446415 3.2319736 0.3509902 0.438452 -3.925386 2.8969133 4.8148403 -8.195008 1.3644898 -1.9561768 -1.5865954 0.2106141 -7.8272862 -3.7087615 5.236411 1.6789165 8.674203 -3.5447183 -5.3159637 -0.61052763 -5.7712154 -2.5368307 4.0908723 9.880027 5.353814 -0.86592865 8.577319 -0.38387266 6.1255293 0.54726654 -7.894 -0.96281195 -1.1920408 -7.061002 2.419664 -0.5823178 1.3855385 -2.4970214 3.4714396 7.308287 4.1748147 6.302782 5.573912 2.6732988 -4.514713 -0.51119745 -0.31193835 -0.076317176 -3.0452266 0.35025504 -7.513048 -1.0992501 9.340073 3.3177757 0.6759523 1.570197 -0.5960307 4.1531878 -7.4207463 3.181696 -1.4535196 -3.4866514 0.92519444 -1.6022487 1.9498134 -1.9366612 5.6341314 2.7497697 1.3094332 -3.0736172 -0.4078338 1.4397612 7.770275 1.9542385 -0.14303567 -1.1533397 0.6405837 7.5832996 -6.3035936 1.6669061 3.9902267 6.1018424 -2.0964243 -2.1521943 -0.5179945 -0.16165897 0.98460966 1.9074433 3.6351197 3.7520113 0.9060931 -4.383268 -0.790252 -7.378084 4.7790923 0.020337 0.085334286 3.9011865 6.137154 -3.912658 1.910822 -8.969881 -3.5971837 -0.353555 1.6721748 -4.457073 5.0046334 5.223507 7.090709 11.541098 -0.02041816 1.3877947 0.31462184 6.585411 -14.450938 7.0419903 10.524868 -2.72242 7.753401 8.398406 -6.9496083 -3.6917028 1.9685833 6.0816307 -2.738983 3.9170454 0.11071831 10.139214 2.6252084 -2.793554 0.2910509 2.1488423 4.3761992 7.35388 -12.070331 -2.9297972 8.045079 -6.030002 -0.6076956 -0.5852637 -1.4107132 -8.390993 1.4095272 -2.4374409 1.296483 1.1994126 6.9519334 11.293995 -2.1318347 -9.228923 4.7685122 -1.8079648 -4.8416305 7.6220107 0.035089172 1.5636799 8.465069 -3.3568707 5.115266 0.6995143 5.7367573 -0.4738795 3.0806222 -0.11158062 1.1010953 9.336311 2.682867 -5.434825 -5.462757 1.3213947 2.5856378 -3.3372395 0.3701626 5.951412 1.5108547 -3.657502 -0.35189712 3.4915233 6.561785 1.9503354 9.406128 -0.1328899 -0.92735374 0.6018827 4.102214 4.492096 4.046116 4.626431 1.7455409 -1.8356489 1.120029 2.263669 1.2313277 2.1707258 -5.046461 1.0378942 -3.0474975 2.1800466 -1.3554609 -3.794425 1.7052046 5.832158 -7.7821264 3.5255063 -3.3209004 -0.9063678 -5.8957815 4.8276362 -2.9108925 -2.8446107 7.1686144 -5.339367 3.4386547 -13.79522 3.4190218 -5.363985 -1.4183462 -4.9711747 4.1293974 3.1270607 1.2374268 -1.8576078 -4.6516175 2.6756952 0.6577858 8.906495 -2.5093617 -5.4204483 -3.4724364 -1.327671 -1.4682853 1.4307923 -2.1460748 0.36143762 3.2845752 -0.6958719 0.7825757 -3.5656025 9.182597 7.426317 1.0963926 -1.5475395 1.7909069 3.2391212 -3.9516068 7.881225 -2.6165228 -7.1381335 -5.4815636 3.9507625 -4.2346396 -2.9065151 -3.4267836 1.9732386 1.7311947 4.117128 -3.9590776 7.282771 -2.2361028 -4.865291 -1.8033735 1.6542886 3.0405753 -1.7186092 9.743027 -0.09953055 0.92559063 5.6046743 -4.2783217 -5.835093 4.2685523 -2.8727674 0.42184597 6.3676033 6.0498486 1.4570293 -3.6479182 5.413932 5.795407 5.611765 2.1342459 4.1175284 -0.95433 3.1746624 -1.93987 2.391755 0.92645013 1.8109705 2.0131893	(8Z,11Z,14Z)-heptadecatrienoate is an unsaturated fatty acid anion that is the conjugate base of (8Z,11Z,14Z)-heptadecatrienoic acid, arising from deprotonation of the carboxy group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8Z,11Z,14Z)-heptadecatrienoic acid.
44558886	4.0650244 12.095827 3.4278772 -13.617629 0.8431452 -10.095251 -10.357159 8.966088 -14.278784 9.414241 15.34064 -12.264151 6.896149 -2.926057 0.21189594 -8.347354 2.702577 11.67675 -19.042038 0.9476353 -7.6388626 -3.206851 2.2102308 -21.953438 -5.7095814 10.398157 1.1689669 19.19447 -10.298709 -12.75373 0.31546587 -10.134355 -3.242741 9.797014 15.273842 12.536796 -4.63073 22.085468 -2.0830472 11.683561 -2.8685367 -14.37239 -1.0343714 -6.384733 -18.368498 0.5657611 -0.16663717 4.296441 -4.009773 10.822997 16.5014 8.071939 12.453108 10.333148 5.571068 -13.550743 0.62560135 -3.2430892 -2.0149074 -5.80408 -1.7966571 -16.971302 -0.08411321 22.272755 8.565631 4.1414165 0.1963922 -2.6612897 8.108435 -6.95282 1.4027125 -1.0575142 -10.226647 9.342053 -4.613457 2.9712071 -5.036269 13.929481 6.0601873 5.7913737 -9.86681 -1.7740349 2.3549156 14.924322 2.1984978 -1.5758932 4.2664804 2.4700794 23.52419 -13.21637 4.7298145 6.162659 12.654268 -1.7822492 0.15082793 -1.6230047 2.4965632 -0.7377975 5.658166 10.584984 6.9219484 5.4069767 -10.438606 -2.6303678 -14.966434 9.452432 2.3407657 -1.5546502 7.3593583 15.710505 -8.831838 4.590902 -18.698355 -5.3576193 1.2705626 0.42758214 -5.496387 10.091208 10.828192 17.877012 21.342884 3.4467258 -5.320084 -0.93477905 13.89921 -31.850351 14.900177 23.206099 -0.41037405 14.599549 22.330511 -13.237223 -9.836104 7.8665333 14.737045 -4.491651 4.519666 0.87696064 21.578917 4.2933135 -10.506919 1.713799 1.3631816 8.946244 21.478556 -29.923676 -8.111782 18.277779 -17.156893 1.239705 6.779685 -4.0813665 -18.609978 6.1706147 -7.785254 4.8193893 7.927761 16.43611 26.772789 -7.078843 -20.0427 5.586541 -9.95752 -12.860964 16.057655 0.58466 12.217623 19.663906 -10.185378 11.079991 5.623871 12.619861 -0.46071148 4.216047 -1.2778251 -1.8014957 24.52411 7.435099 -22.61014 -18.946644 5.805898 3.3479583 -9.529005 2.5346885 14.152701 8.539349 -7.929894 2.1441116 7.4065776 14.663089 5.4447384 21.465027 -2.8584042 -3.8311644 -0.40478408 2.5456085 7.488814 11.531175 9.454997 4.0018296 -8.285362 -3.999517 6.536833 5.409643 4.379037 -11.450773 2.4767833 -2.7602026 4.3202906 1.6042273 -9.200178 4.2233257 11.503227 -16.119246 5.1265154 -3.672604 -9.1048355 -5.171283 15.237868 -7.1468153 -4.6849656 10.260692 -13.355137 6.92968 -34.43896 7.6738806 -7.399851 -1.2757136 -10.251466 10.615708 4.481364 7.256458 -6.0884333 -10.618545 2.527085 1.6925392 18.669853 -1.9493386 -9.142341 -3.2238047 -3.319885 -5.589283 4.22512 -4.6181045 1.8848191 5.5782347 3.5061631 -3.3900642 -9.721938 18.848917 12.664786 1.3075582 0.3223631 2.0929477 2.9013119 -6.741983 15.331142 -11.93942 -12.497202 -10.480873 4.5480404 -10.231008 -5.68054 -6.413653 6.6896353 0.3072372 2.2271733 -8.794571 14.325764 -3.7295785 -8.601283 -7.1589794 2.9625926 7.2947288 3.9725401 19.013697 -4.405039 -2.2902849 14.356946 -8.388497 -13.426087 -0.0043853074 -8.012448 1.4402533 16.159363 10.83993 5.108724 -6.8388767 12.82438 10.986431 13.982899 5.179113 12.324643 -2.4476118 9.2977 -9.704513 9.498669 0.65060425 4.2182446 8.4446535	1-oleyl-2-linoleyl-PAP is a carboxylic ester that is a modified acyl glycerol with oleyl and linoleyl entities at C-1 and C-2, respectively, and an aniline moiety at C-3. It derives from a PAP, an oleic acid and a linoleic acid.
1967	1.5366014 4.14052 -2.7939343 -2.9640195 -5.0061693 0.8422481 -7.296377 2.086336 0.78726876 4.361624 2.7159288 -6.422796 5.9431696 8.608931 -1.5859385 -7.686233 5.855385 4.3535075 -12.867891 1.9778451 3.3269808 -0.4277277 -2.6828377 -8.871003 -2.854555 2.7939255 -1.4414973 10.421434 -6.730202 -8.758268 -0.7966956 0.016035946 -2.0848784 7.4996314 6.459985 4.0593686 -4.211596 9.172464 0.73398197 -0.5994849 1.9417698 -5.3891983 1.9505874 -6.6978765 -7.410723 -2.8157933 0.6634972 0.36291334 -0.33142525 1.3947084 7.128597 0.7515338 3.036759 8.567227 -1.7292024 -3.1157444 3.0897982 -4.319968 0.932601 -2.8726578 -3.044303 -6.0069637 -4.8991704 8.553789 1.6441761 0.8387189 0.31586063 2.838938 -0.65552956 1.3377535 5.0024133 0.8313896 -5.9079156 -0.75682634 -4.4399905 -0.7600844 -3.3110368 7.5949464 7.4610333 9.555789 -0.546865 -1.320594 2.168306 12.136704 -2.1019015 -0.042438474 3.056848 0.14369965 9.938961 -7.5536084 -2.544895 0.29339328 2.5488944 -2.501778 -2.2885242 2.7174077 2.8068042 -0.2355307 0.7377991 7.369834 2.089983 -2.713459 -6.159896 0.13683566 -3.4716525 3.663914 4.850656 -1.5696312 0.21300332 5.2562804 -4.0211167 2.9302804 -8.237349 -8.090958 2.93683 2.051289 -1.8552698 0.262576 2.318189 9.046341 8.513577 -1.3116931 -3.6797407 -1.6008956 4.4189796 -10.544454 8.843539 2.7753234 1.1735802 7.089755 8.363923 -7.950776 -3.5404239 -2.8036084 8.784434 -0.6839541 3.5437045 3.4243388 10.154913 7.204666 -6.1842804 0.49059647 0.89002603 2.05023 8.028862 -7.4247136 -8.274209 7.683162 -7.1005917 0.47594875 2.7727356 -5.113737 -11.811648 2.9564955 -1.1487746 0.79102355 1.2814741 9.796797 4.810161 -1.896746 -3.0676868 4.5435643 -3.0805285 -3.251776 5.01855 -1.1414723 4.6542544 7.7694306 0.7021042 2.5064325 -0.782023 4.333751 1.649608 -3.8872578 -0.36563963 -2.4787931 10.9862795 1.6212488 -6.444977 -2.0879562 0.8003135 1.1520451 -3.0966773 -3.283388 1.9398814 1.5915425 -7.4725723 6.231389 3.864181 3.2896996 6.9807568 9.026529 -3.529918 -3.1627376 -1.5967628 0.21130288 0.9501828 1.554357 7.112744 -0.7928781 -3.0361717 -4.243387 1.8430227 2.2946677 0.39214104 -1.9812964 -1.370689 -5.7718062 3.6865866 -1.5808051 -0.7312131 9.203003 5.6898065 -2.2000694 4.431235 -0.46965325 -2.0519826 4.823317 6.683065 -0.25696656 -0.54723066 -1.5728844 -2.5137901 2.4867303 -11.609866 -0.483114 2.0766015 -4.384417 -0.97855264 -0.40988547 1.7836925 7.2994924 -0.035443768 -6.740106 1.026093 0.38110003 5.8848305 0.041401178 -2.203166 -2.1633031 1.4080383 -6.4675593 -2.3385146 -3.1495872 -1.5989847 -1.8171325 5.3646164 -2.8654387 -3.973743 2.0090473 3.9360094 1.5558622 3.2839627 1.7269354 1.9316332 -1.6301498 7.5219235 -5.868224 -2.3762167 -8.028783 1.2724038 -5.509063 -4.232848 -1.621723 1.7381276 0.9309348 6.3544044 -1.2082624 1.863471 -2.6689496 -2.59149 0.6715597 3.1496816 9.9706545 4.538417 3.1940892 0.039005205 6.336556 4.3450055 -6.4037027 -8.164559 -5.6608353 -6.851283 -0.60571575 6.889038 1.2177284 -0.8197464 -0.45411277 7.9200277 2.477189 2.9242203 5.3459187 9.804698 -1.592667 4.1811123 -8.022581 4.1093025 3.5186296 2.931558 7.6136217	Docebenone is a member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a primary alcohol, an acetylenic compound and a member of 1,4-benzoquinones.
6626	-2.707403 2.7394612 -2.5661464 -2.3040814 3.0552144 -8.565951 -4.9143615 3.3038788 -4.379554 2.3454432 5.605657 -6.028723 1.6367438 5.982837 5.01572 -2.2063758 0.29835796 1.1306331 -8.212481 3.4411175 -4.9315586 -2.691239 1.1626835 -5.9823227 2.5529864 -1.5727637 -0.6266071 5.118739 -4.235567 -2.384795 -2.2118764 -1.4983317 1.9012288 3.641246 -1.8084136 4.134631 1.5175595 1.7399098 -0.15967077 -0.9072481 -1.5272297 1.8346503 3.463843 -1.6516043 -2.9827588 -2.017948 8.055746 -3.1601663 -1.9843211 5.1481843 4.891342 2.6506054 2.7417848 2.6226578 -3.4860892 1.2360511 -5.805203 -3.7604353 -3.814099 -0.5076034 -1.2621387 0.22645605 -0.65394455 -1.0770801 -2.8410463 1.406235 -0.2601461 0.39709368 -1.8399807 3.2051742 2.4990904 0.53009343 0.9043433 1.8805598 -2.1656256 -3.5496964 -5.0266585 6.3588123 6.903672 6.176344 3.1773746 -3.770928 0.3053668 -0.45922768 -1.8080746 -1.4777081 -0.26572657 -0.7612535 6.4987955 -1.6861888 -0.055646345 -6.9384947 -1.9087859 1.5334237 0.73749554 1.229101 2.4969037 -1.5430115 -7.4358335 1.1119326 -4.102045 -2.6240604 -6.633696 -0.8971045 4.828208 0.88905865 -1.7447162 -4.43119 2.213585 0.59792185 -6.245516 -3.073689 -1.63738 -3.0239744 5.3747115 -2.3127456 5.0376115 0.27242637 -0.864688 6.8940163 1.2262913 -0.5915776 -4.8381667 -4.2437367 7.241591 -3.4678843 3.2284834 4.270072 0.43051636 1.4186751 3.8558128 0.29182684 -4.7871017 0.117495105 4.2242484 2.8555503 -0.46052864 -4.738086 1.2026579 3.3923993 -2.1001384 -0.5263956 0.1071622 2.3835073 10.003761 -3.8912811 -2.2620673 2.0116434 -4.721013 0.4311878 9.208939 -5.9743924 -7.19519 0.55932736 -2.4143474 0.8243282 2.8582952 -0.8600619 -0.5354898 -5.0880976 0.24825238 -1.3122642 -3.5532424 -0.46368772 5.1805835 -2.3039522 8.868332 2.5693626 -3.4458222 -4.886062 1.2195652 -0.5302917 5.9493065 -0.97878546 2.6940289 -1.8829486 4.7432785 0.0039803553 -4.9919634 1.1892809 6.139774 1.284205 -5.8161774 -1.082425 3.1327643 1.4055028 -5.0902843 1.585706 -1.4874642 0.8907742 6.965302 -0.9167548 0.8929392 -0.53749704 -5.3165293 -2.3723047 4.344342 -0.5874207 -1.4915416 -1.9852059 0.16092291 -11.460363 2.7863755 3.4930756 1.5545906 1.2984512 0.42268863 -1.5075473 6.796271 4.281478 -1.9606211 6.035981 0.54444677 1.7327445 3.8462064 1.5816195 -1.9255737 1.6154989 -1.6823999 -4.166764 0.50113213 -7.9997454 -6.814391 -2.0818658 -4.9865503 -0.82584655 5.4185987 -0.6262649 1.4895456 -1.9559765 2.1903582 9.553784 1.6612983 -1.1985208 -2.873867 0.58884335 -2.0582392 1.3070486 -0.10134131 -2.0574632 0.101757176 -3.3201184 -2.6152918 0.33583835 -1.6874838 -2.3436694 4.147283 -1.6800048 -3.7013628 2.1423361 0.41476104 6.346544 2.5398493 0.19241656 -5.1856995 -0.9187553 2.0819058 -2.9245245 -0.39937896 -4.9279523 -0.26892284 -3.1742086 -3.6640046 3.920971 -5.6959896 -2.6152322 -1.3686986 2.3260932 -0.1785646 5.196992 2.2359028 -1.6269205 -0.46109098 8.253416 8.686284 -3.9368625 3.143823 4.391223 2.3510575 -0.61338127 -6.5461674 -6.976603 -3.2172768 6.978619 4.7519755 -3.9791346 5.3130536 -0.8372363 5.93696 0.7234774 3.0878081 -0.20490678 5.84765 -1.762497 0.6747637 -3.0180917 1.9388056 -0.8886962 2.6015003 2.607553	4,4'-sulfonyldiphenol is a sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by hydroxy groups. It has a role as a metabolite and an endocrine disruptor. It is a sulfone and a bisphenol. It derives from a diphenyl sulfone.
8103	0.73207235 1.3371097 1.3209667 -1.8432865 0.7649329 -0.5493774 -1.0689344 1.0804386 -2.1069605 1.669278 2.0269732 -2.914581 -0.13751832 -0.21709958 -0.43175697 -1.3689648 -0.16435185 0.62336767 -2.676409 0.025694072 -1.8256632 -1.3689479 0.039339006 -3.4811716 -0.5139347 1.5792222 -0.023917876 2.1698542 -1.5390477 -2.0974803 0.51482475 -1.4940437 -0.696 1.6981654 2.324529 1.5008298 -1.5698266 3.854958 -0.65021765 1.7226915 -0.99894005 -2.4997098 0.22539845 -0.6361658 -2.4041007 0.5288895 -0.22327563 1.1005298 0.74218565 2.4116478 1.2351029 0.8448583 1.4190761 1.32588 0.46327925 -1.7869534 0.9937887 -0.5851365 -0.05466537 -1.2714045 -0.87966985 -2.8860302 1.0201426 3.547871 1.8397241 -0.03821247 -0.30674124 -0.9650957 0.3562094 -0.6263467 -0.27502397 -0.91836476 -1.3876129 1.2549467 -0.5037637 -0.14143842 0.14110208 2.5388725 0.11658837 -0.44581142 -1.3583357 -0.37779856 -0.05819963 1.8262514 0.5896012 0.21572565 1.1479199 0.51796913 3.6786199 -1.5897111 0.66354203 1.6898893 1.316707 -0.70364296 0.41862297 -0.005771637 0.352502 0.44324782 1.7385764 1.8229213 1.2512294 1.3549119 -1.6281418 0.2171017 -2.1563382 1.8294181 0.9338717 1.242034 0.72746 2.383835 -1.6872549 1.1223617 -2.0232477 -1.356628 0.6737593 -0.582483 -0.46231785 1.4592656 1.4466205 2.629515 3.1882753 1.3939066 -2.1650782 -0.12319358 0.65565944 -3.4019358 2.1095006 2.4290192 0.17454147 1.831369 3.0208154 -1.7377764 -1.8987249 1.6762719 2.1550152 0.117307186 1.4062285 0.8384494 4.2699585 0.70665234 -2.6039221 0.72116554 -0.13333777 1.1635023 3.1065311 -3.7000697 -1.9236676 3.1267545 -2.1761758 1.3911201 1.0323458 -0.019966498 -2.0982978 1.1320145 -1.4826429 0.988244 1.9920123 2.8490684 4.372329 -0.34351277 -3.0011544 0.1943396 -2.0348115 -2.1089163 2.2985287 0.37595385 2.2811882 2.4093146 -1.5392432 2.210791 1.7214736 3.0899382 -0.14829852 0.42403394 -1.1197796 0.021656081 3.716785 2.1200583 -3.1717753 -3.6509757 -0.30834597 0.22889996 -1.5299575 0.60484546 1.9420899 0.7820006 0.08242073 0.22269456 1.0773427 1.7430866 0.46825218 3.6085966 -0.8569049 0.8580038 0.13737443 0.84370965 0.47917646 1.6587827 1.275763 0.7489766 -1.2185442 -0.5907452 1.1584007 1.990425 0.3624481 -1.5585861 -0.15165535 -0.14493902 -0.26770842 0.71771604 -1.240481 -0.21987799 1.2881254 -2.6341333 -0.03526017 -0.20674452 -1.9723266 -0.40633774 2.0179822 -1.4435822 -1.2914196 1.3998692 -1.4341698 1.9936001 -4.5996194 0.26925117 -1.5526154 0.28075585 -1.2325898 0.9202002 0.11645834 0.2566378 -1.0949476 -1.0613055 -0.032650083 0.16384688 2.8905082 0.24329232 -1.3899347 0.3451562 -0.331883 -0.9143593 1.2077959 -0.42983696 1.4872733 1.0642647 1.0749421 -0.5764274 -1.2956567 1.6804283 1.8594697 -0.23724915 -0.22750658 0.56942874 1.1621467 -1.4317684 1.5600574 -1.9611179 -2.333696 -1.371994 0.34150946 -1.6008708 -0.88709724 -1.2457201 1.976108 0.2714215 1.0434295 -1.7746053 2.5130618 -0.40781847 -0.9340258 -1.3891329 0.46126857 0.46728507 0.95068634 2.9063067 -0.7233013 -1.1219249 2.2030158 -0.907557 -1.5608009 -0.42716745 -0.75204074 -0.62504756 3.0168512 0.39027202 0.5361225 -0.598595 2.0381958 1.9819045 2.071657 0.89873177 2.2450607 -0.50196934 1.1124679 -3.0065572 0.90874845 0.08648075 1.1166772 1.8495126	Hexan-1-ol is a primary alcohol that is hexane substituted by a hydroxy group at position 1. It has a role as a plant metabolite. It is a primary alcohol and a hexanol.
132282131	8.574466 21.168407 7.304053 -8.987593 6.820136 -28.377024 -4.606822 16.699205 8.59595 14.903908 16.409788 -14.372643 -5.3469496 9.911465 6.520127 -10.272726 7.107903 -1.7133945 -39.182877 14.5916195 -24.229342 -24.303875 -21.684517 -19.37211 -20.290174 10.002986 4.2602944 20.98169 -8.468327 -16.971426 -0.40531647 -3.739623 2.9567459 18.54928 25.394823 8.810856 1.3272568 24.765795 -2.0091922 5.551218 -18.437634 -1.1917261 -2.695053 -7.7137537 -18.88876 0.39620668 7.985444 0.96336585 -3.8058543 14.087973 25.088343 -3.0293875 17.546944 9.867089 23.337515 -6.0378156 2.2523203 0.6446889 -9.984162 -11.834626 6.1772985 -14.906607 8.781016 17.529467 -2.844712 -2.1769803 8.46012 2.627678 6.0394983 -1.7910587 0.21344924 8.932676 -23.351456 10.270187 -1.8389552 0.10186893 -23.508652 11.968844 6.047877 7.49702 -13.961893 -13.874171 -1.9115782 8.72984 4.793383 -4.0633316 15.521549 9.281236 20.415369 -10.785132 -4.361182 1.0027747 7.463944 2.9358222 -8.930251 -0.7964778 17.328175 -2.228291 7.3215785 3.233967 13.465257 8.768733 -14.2654295 -2.3989074 -0.8941981 0.040768743 -0.030451328 -3.4489868 8.289547 25.645468 -22.005573 -2.5054784 -10.951331 -2.2445917 20.792326 -3.0952976 -3.7329907 1.5236646 17.943338 15.70941 23.640682 -1.4012053 -29.833488 -2.2573252 13.953085 -32.67975 33.85567 18.854706 -5.9227915 23.553091 14.562713 -1.2502698 -22.426321 23.562326 31.223877 3.4371808 11.241402 0.15575767 31.816257 19.408619 -4.382236 -5.801312 3.991656 18.379627 33.825413 -25.938467 -8.257859 33.911438 -27.405355 4.0060987 18.352242 3.7209136 -25.347603 1.9375724 -7.5710526 7.508635 24.594788 25.11523 30.08131 -12.517087 -21.320105 3.0681458 -24.192545 -12.104507 11.181857 -12.194512 34.868244 16.693373 -22.755407 0.4351915 10.933642 17.11486 11.80691 -8.029193 0.111548364 -7.649571 29.7101 14.421451 -2.514495 -8.793145 -0.3958568 0.33755827 -11.485792 -2.5178747 13.225146 0.36546826 -2.9417624 -5.318271 5.0381384 1.4904618 17.209429 17.737553 2.2238402 -2.228742 -7.5277095 6.6856847 2.7146857 -1.1702609 -0.89515275 -0.034363814 -10.876781 -10.940106 14.157701 22.61921 5.1206555 1.7850391 1.6921462 -2.809393 11.942827 15.591747 2.5157945 1.197128 -2.4461222 -0.51405764 -2.3773487 13.635005 -5.5979548 6.677165 14.680262 -2.3869138 -3.3402183 -7.7584147 -10.154285 10.158593 -21.323238 -13.271342 -7.8532777 0.53728247 1.1761333 -0.2220043 -1.1676707 13.589898 -5.6855674 -7.1026373 0.5067075 2.4603295 24.709242 -4.3933887 -6.058237 -6.5903277 6.5379767 -1.5201542 -1.4542238 -7.537154 16.301014 0.13628383 4.672039 -7.8094063 -4.0905404 -1.4021591 16.43498 8.161232 4.302126 1.9791349 -0.43651792 10.171615 6.94337 -25.33466 -8.035819 -4.1358285 -3.8491902 -10.383334 -2.5821702 -4.7217727 9.067445 -5.937977 7.081006 2.4951081 14.002369 -7.1954803 -1.8977419 6.145106 15.553351 -1.085493 26.906004 10.690181 -1.7438343 -17.295046 2.7839885 4.135751 1.7637829 -9.576453 -8.653257 -0.3453853 16.940615 -11.73654 -2.773041 -9.540741 13.022016 -2.9366167 18.361048 -1.3825812 21.692446 -6.6292615 5.950582 -22.998055 -2.295269 7.675719 8.66304 10.562482	Oscr#14-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#14-CoA; major species at pH 7.3. It is a conjugate base of an oscr#14-CoA.
107722	5.275695 4.918482 -2.8446798 -3.7523656 -4.4869947 -8.915051 -5.410581 -0.38059473 1.584468 9.4650955 4.8678875 -9.5637455 -2.2886002 11.109022 2.276958 1.0657513 7.6234593 -4.386555 -9.807286 6.7117677 -10.050362 -9.117723 -9.291308 -3.506451 -9.589508 3.9228709 1.8664398 16.749063 -1.546053 -6.919663 2.128204 1.7211243 -3.2574492 6.923232 13.009898 1.004529 -3.1863823 5.1266136 -7.7737613 2.2140296 -5.6052732 -0.17729348 10.041471 -0.9034718 -3.1899948 -4.2436743 3.544961 -1.118054 -1.4844669 8.154424 6.450347 -3.3320124 7.0251474 -1.5487013 4.0070567 4.629009 1.6728215 6.0698123 -1.5060266 -1.2649717 5.616386 -10.838957 -2.0559733 11.806679 -3.6634164 -1.6002488 3.2007642 6.1696286 1.2253401 -5.4248586 -4.8216476 3.8573668 -8.099775 -0.6205256 3.536636 -6.9116464 -3.9468777 10.293455 4.685153 5.5915265 -3.6221976 -0.3337638 -1.7942364 9.11364 3.6203952 -8.41497 6.9779954 -3.9480348 15.247748 -5.916234 3.7744493 -1.4559205 -2.7095566 1.4107784 -2.637549 6.1492124 -2.0634592 2.9480755 -4.629329 -0.37036622 1.7710841 -7.906298 -9.839026 1.6253268 5.652289 4.122688 -8.238444 -5.571058 -6.3984466 8.130861 -9.446666 2.264548 3.020391 -0.6395223 6.562668 -7.142315 -0.4204448 1.4594922 6.890432 9.790735 5.9420123 4.407197 -4.6396956 -1.6115897 6.8176813 -12.784393 11.600346 7.4599905 -6.33224 7.642127 8.224776 1.3543599 -10.5616665 2.409943 9.012349 1.4913882 5.567817 4.5861015 11.302501 7.1006236 -8.995437 1.283836 0.8272759 5.4134483 2.8570275 -7.828309 -6.8475084 5.8541336 -6.156739 0.80448985 -2.7592278 -4.3156013 -8.665786 4.492455 4.818756 -3.4989522 6.7727942 5.471198 8.238292 -3.14004 -7.9673533 2.5788894 -7.201079 -5.76914 -10.667554 -2.4288156 9.606184 2.3631845 -5.99759 -2.5386953 -1.3290206 6.6280446 1.1072364 3.2243445 -3.4577813 -4.737072 1.7045995 11.653775 -5.919519 -1.6535512 -1.8512783 7.3046975 -7.405322 -0.51162356 6.359698 0.62303114 -1.535712 0.27830943 4.133114 6.8862057 7.7189136 8.801583 4.4052153 -6.5391216 2.4628851 2.1872523 7.009277 1.8282349 3.9072917 4.620116 4.098511 -0.042650267 7.264579 8.231072 4.9343204 4.714182 3.7033854 -1.2202023 2.6312072 5.618817 0.31693643 -3.0747573 -6.366181 -6.55426 -0.4913079 3.6663225 0.5562542 -3.3182163 0.1824477 -1.8097572 3.3402429 -6.7570515 -4.40305 1.8112571 -2.6291296 -7.9412217 -6.0721555 1.8473676 -2.2994592 7.9162626 1.0996454 0.00056804717 3.8258479 -1.4874026 3.6643193 1.9415238 5.780783 0.7306203 -1.0751233 -8.474259 -8.322719 -1.1733389 -2.7524018 2.1072357 -3.213105 1.3799107 -1.5108111 4.1242576 -3.4413443 -5.75551 4.297511 1.816688 -3.2567058 5.0710325 0.40829718 6.855853 5.9648786 -4.5725713 -0.46597487 5.150107 -6.160335 2.2127726 -4.8911934 0.4042763 -4.125492 -2.5431974 2.7454913 -2.8456278 5.9518547 -0.9127771 -1.9086022 -4.1239557 -5.356094 6.4822927 9.27549 -0.29427317 -0.3891617 -1.3456514 -0.09782988 -7.3730817 -10.140142 -2.474495 0.8268201 1.5020924 3.8858767 -7.923282 -12.239276 -1.9741182 10.821645 5.4518514 3.1424732 -0.5716895 13.808234 -2.4580286 -5.103413 -14.065798 1.279537 -3.2777224 1.8782425 5.4267836	7alpha-hydroxycholesterol is the 7alpha-hydroxy derivative of cholesterol. It has a role as a mouse metabolite. It is a 7alpha-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
5281945	-2.3751123 2.8274655 -3.2257316 -3.7272604 -1.5468485 -7.9029922 -5.7040906 3.754101 -0.50902694 2.693399 8.229089 -7.9837656 0.7752819 11.949824 7.938682 -2.066453 6.983469 -1.1311165 -13.55372 2.2988427 -3.2011678 -6.3660345 -0.5338148 -6.8593636 1.9356893 -3.2166603 0.27947378 10.722754 -3.122337 -2.8982482 -2.1838856 -0.50907284 4.5492296 1.7616947 2.4867523 5.3511376 1.61372 2.1302211 2.0062795 -2.187718 0.9243169 0.5735148 -0.8867731 -8.9407 0.28330645 -1.1291063 8.206572 -4.193553 2.2014244 7.965767 7.243536 -0.5875838 4.326371 6.740447 -1.2488297 1.7016579 -6.892048 -5.98516 -4.677022 -2.6839206 -0.6794389 -3.2461286 -0.8843981 3.4259663 -2.4782672 1.7916236 1.2661765 2.0100026 -0.51793915 5.5738034 4.117924 -1.5684443 -4.010858 1.1290686 -2.7378943 -4.1547413 -7.047528 10.609259 8.262794 5.9064574 -0.25534448 -4.7532496 -0.32385224 0.80933183 0.26651326 -0.91174245 0.42656696 -4.1645694 9.414291 -3.0678437 -1.4551293 -7.1378117 1.4290133 -0.11710392 1.8405428 1.3530972 1.8911332 0.12160459 -5.0969954 -0.5255689 -0.2833941 -7.8048306 -9.013984 -3.246025 4.802886 2.5387616 0.18115325 -3.0993836 3.460611 -3.052863 -4.7473264 -1.412235 -5.240795 -1.5523007 6.0056114 -6.1651964 0.338089 -0.6624444 3.7337239 10.7543955 4.9468637 1.0895958 -2.8434803 -2.2242136 8.218192 -8.3561945 5.585784 5.6724067 -4.9667435 3.0005336 4.782103 1.6379602 -10.159822 2.8901134 11.707939 4.978704 -3.2292535 -4.2961426 6.385333 10.243497 -5.046859 -3.0652976 -2.796792 8.157141 11.245935 -10.115178 -1.0824434 0.25071335 -8.968984 0.42470795 7.9455256 -4.3521476 -18.01936 4.5630865 -2.932355 1.5122323 6.2385435 3.2963834 2.4915793 -9.674623 -4.9514256 1.8738022 -2.0492592 -6.0251746 9.102182 -3.2647579 11.464426 6.2552085 -2.932646 -4.4817085 0.3531629 4.269528 6.6868453 -1.3668962 -0.10730669 -1.6482401 6.795605 2.2372856 -5.822085 1.630882 5.2288404 -2.512546 -10.347307 -3.719147 5.1423507 -1.6500449 -7.3070683 4.1636486 -0.648674 0.8019938 6.01972 1.1803027 1.4746318 -0.4002115 -6.310635 -0.5685808 5.3831897 -1.8038849 -1.9011304 -0.79711634 1.6054268 -9.496203 2.8292406 4.3105526 -1.298201 -0.73023874 0.81996405 -3.9273236 5.441624 1.5835819 -3.9891596 7.5640535 0.37485257 -1.4142745 4.9439106 0.9973957 -0.0705634 4.0816307 -0.8039335 -4.359637 1.0710076 -5.9388313 -6.0803075 -0.87075907 -7.5655746 0.21822184 7.696781 -2.9432454 2.7065394 -5.013915 4.1433873 8.373473 2.3705027 -2.167646 -3.859435 -0.85545915 -2.9217947 -1.2672565 -1.4275951 -4.7353797 0.39002913 -5.4713464 -5.423002 -0.9372786 1.2614654 -0.7453213 3.9202645 -0.39011744 -3.808897 3.459735 1.0279129 5.9864564 3.8624763 0.0865248 -3.6090977 -2.1230786 4.1812167 -7.59094 1.8602141 -6.7099595 -1.1660812 -7.4276996 -6.5939674 4.7881308 -7.953885 1.9934893 0.076945305 2.7016385 1.8635204 5.7244177 4.493032 -3.3173785 0.9744036 12.639807 9.210138 -1.1311255 4.4136724 6.651913 2.7044744 -1.6291444 -11.960927 -4.2729836 -7.4407725 5.7936974 5.9219923 -5.9643397 3.856944 0.13527066 9.407241 3.157938 2.553266 1.8510904 8.072681 -1.0343931 1.9964352 -5.716807 2.7895775 -0.671564 2.495867 3.459803	6-(3,3-dimethylallyl)galangin is a trihydroxyflavone that is galangin substituted by a prenyl group at position 6. It is a 7-hydroxyflavonol and a trihydroxyflavone. It derives from a galangin.
19973	0.029471472 5.6247873 -4.390795 -2.8252075 -5.7465506 -5.897395 -5.500274 0.96595407 3.5323129 2.295396 4.6599236 -8.800051 -0.34553432 10.092898 0.30345494 -2.4041407 7.262956 0.90019107 -11.235436 5.1401825 0.4844576 -3.2949698 -3.7643213 -2.8638232 -3.7065 -2.2129965 -1.1946127 9.645609 -3.719555 -5.6777573 0.8210033 -1.4770035 0.69358957 6.3143106 5.631362 1.3203293 -2.5920062 3.3277543 -0.76375157 -0.6326717 -1.5973843 4.8545856 1.401665 -6.190159 -1.8690153 -3.6510177 1.3242383 -2.2487907 1.2795509 2.1808052 5.4213247 -4.828081 1.2320163 3.1539016 0.22514 1.4248753 -1.909928 -2.515245 -3.9782233 -2.3271 0.32638663 -1.9184448 -5.432197 7.4849524 -3.659642 -0.6608632 1.7880206 6.5705905 -1.3765359 3.44709 0.82728505 1.9975197 -5.962145 -0.5649719 -0.1649877 -3.2675164 -6.557858 10.014824 6.490986 10.59603 -3.3207457 -3.6869442 -0.98519456 7.3497696 1.0387921 -2.497671 2.5946338 -1.3167802 10.574945 -7.9511843 -4.2550664 0.2864007 0.793551 1.4312407 -4.1009283 5.0992746 2.5532513 0.21125501 -0.45810002 0.73039854 2.407922 -7.7069893 -8.878968 -0.16924718 4.9082227 -0.093393 3.4829283 -6.346136 -3.9138544 5.3492455 -0.6987389 0.29049122 -4.0045776 -3.0695384 10.283013 -2.7994294 1.3681067 -0.17385507 4.2716336 4.4593277 1.5917118 -0.93687594 -5.475443 1.1480505 3.0198998 -8.954117 9.878236 2.8356824 -1.122736 5.616926 4.9987607 -1.4360385 -8.513475 3.849369 12.512626 3.1235754 4.5658393 4.3036814 7.817596 9.771381 -3.5070019 -1.6760569 -5.162435 0.5824552 7.9504876 -4.634017 -6.269194 7.5893617 -4.327689 1.3887432 4.4513216 0.28929737 -12.985508 1.1889068 -1.3102963 1.7851796 7.280779 5.65929 3.5858257 -6.2683606 -7.091054 1.2920961 -6.954509 -2.0530162 0.741346 -6.2207747 13.63485 6.5629735 -5.3913302 -2.5634024 0.38687545 2.501975 6.1812077 -0.3366529 -1.0923853 -2.0595016 3.7950969 6.747775 -1.2656525 2.7877736 -0.18691424 -0.50495565 -5.646432 -4.490103 2.3608124 -4.9152303 -5.2062626 6.0735784 0.19685557 0.83867466 5.58314 3.9953063 2.021018 -1.7047313 -1.6430299 1.1018257 3.9648936 -3.1001816 1.6282711 3.313191 0.24623384 -5.3954425 1.0975453 5.136143 2.1771653 2.5845456 2.4183526 -2.8215966 3.6084187 4.8001385 2.6903925 3.687461 0.7496973 0.7966653 2.1712883 2.2069812 1.0057341 1.9700271 0.43892926 1.7651242 2.8272355 -7.346489 -1.7326127 0.68876505 -8.300334 -3.2172232 1.8092785 -4.7293725 -0.8168433 -2.2618475 3.2967663 4.925627 0.85934496 -4.18381 0.68896604 2.085175 3.2130647 -0.7099043 -0.6718709 -3.1835606 -1.1804682 -5.3739815 -5.963306 0.46030855 -1.6533664 -4.7402806 2.5499096 0.77981126 -1.4748405 -2.9823778 4.971988 2.9858503 0.47554666 0.6528641 -0.27649593 4.475032 2.3239076 -5.8540254 1.8948753 -2.5721056 -2.3933766 -5.838496 -5.226265 -0.3256362 -2.327169 0.7876291 1.292747 2.8910646 0.087976314 1.0166724 0.19661681 -2.306722 1.4771506 7.052439 5.677226 -0.5530176 1.6893291 0.1184013 -1.5490947 -4.22915 -8.467032 -3.7562954 -5.8701396 2.3126996 3.6317387 -5.2243843 -1.1571524 0.5216794 5.3995323 -0.4091045 1.653503 -2.2306445 11.062661 -2.2024195 1.4295341 -9.45867 2.4531727 0.63796103 1.5088365 8.529137	Mitomycin B is a member of the family of mitomycins that exhibits antibiotic and antitumour properties. It has a role as an antimicrobial agent and an antineoplastic agent. It is a mitomycin and an ether. It is a conjugate acid of a mitomycin B(1-).
71581094	-1.4007466 4.2091055 -0.54415673 -1.8744775 -1.5618894 -6.008047 -3.5294719 1.4751366 -3.8494594 1.8496282 2.3577251 -2.9798148 0.53808683 0.26164967 0.78748584 -1.1903024 0.27843598 0.06072709 -5.425134 2.9208136 -2.9856377 -2.236605 0.14589672 -4.4570403 -0.9011486 -0.33992276 0.60688543 3.298805 -1.484791 -4.015668 -1.7679912 -2.1392994 1.0270638 2.1435947 0.057115525 3.5900872 1.2960702 1.7246308 -0.3009947 3.3886013 -3.2120037 2.4390244 1.3081224 -0.99884415 -3.195045 -0.5644331 2.8642101 -0.57946384 -2.0315714 1.6626363 4.701212 1.3428721 0.5506348 1.0372982 -0.34282252 0.026103497 -0.3762973 -1.3835454 -1.6774429 -0.23203315 -0.564674 -1.1299298 1.1944879 2.1555314 -2.1591725 2.7023127 0.54857683 -0.30008486 -0.30001813 1.8153526 0.8194487 4.8130126 -2.700498 0.4103344 -1.792093 -1.1737366 -2.8557622 1.8323455 1.6210587 4.463748 -0.24292035 -2.864918 0.62218404 0.90109456 -0.24569696 -3.1463912 0.8953492 -0.33871147 3.4938807 0.95355994 -0.46068585 -4.1115193 -0.48886707 3.0409753 0.025461704 1.6946263 -0.05208154 -1.1901016 -5.135615 -1.1177226 0.10089238 -1.2040652 -3.2075114 -3.4805455 1.5794328 -0.5336944 -2.074685 -0.9611173 0.0621358 0.691664 0.11371206 -4.253749 -3.661261 -0.9564821 2.8351552 -1.9423599 2.2453198 2.6434925 0.16548252 2.4129913 -0.62569046 -0.4117273 -3.2052362 -1.2950915 2.9656057 -2.6415331 2.9277823 4.754909 -0.26078284 -0.2810554 3.4292693 1.18537 -5.2238865 1.8730369 3.63293 0.93561757 -2.3915477 -3.1857183 2.7945857 0.81483525 -1.6505581 0.032585654 -0.38071162 3.151064 7.3169336 -5.2656455 -0.65786946 0.81719905 -1.9311848 1.6992285 4.057163 -3.3484123 -6.510118 1.1973852 1.0751289 0.6708628 3.6469085 0.296409 1.5176326 -4.002166 -2.6203048 0.03848542 -1.0319141 -2.1087098 1.1078703 -2.087389 7.70802 2.2317464 -2.330271 -1.7886889 -1.2366571 0.44165984 3.7466695 0.11571251 1.3773917 -1.9476316 4.7839613 2.052075 -4.274051 -3.080042 4.3764763 -1.325121 -4.9388957 0.54451585 2.2707915 1.271442 -4.6991057 1.4653414 -0.2570641 0.2487404 4.3678746 0.51398075 1.1808467 -2.5930061 -2.8209455 -0.330997 4.278182 1.2846198 -0.49667585 -0.7663229 -1.5547992 -3.5706162 1.4368865 2.755585 0.7434038 -0.57146335 1.8457978 -0.48945212 4.2497597 2.4875128 1.8086717 2.6761117 0.5346018 0.90358937 3.6421413 0.77617157 -3.675592 0.7827979 1.9254491 -1.6147133 1.1699939 -1.5768768 -3.1766806 -0.35798502 -5.9866834 0.8561273 1.857722 1.6341834 -1.6270235 0.7570478 1.8033359 5.1388116 -0.6563867 -0.56349766 -0.1854946 -0.44599223 -1.2454803 -0.41139716 -1.4209536 -1.3927692 -0.038654238 -1.2123384 -1.3857809 0.013470488 0.4955046 -2.9281156 -0.41231936 0.009735197 -3.8322442 1.2847672 2.744706 3.7186356 0.6290645 0.4628839 -2.5659094 0.088091224 2.6247492 -1.7832456 0.9243431 -1.8486611 -0.79954344 -2.7305508 -2.291305 0.07171726 -2.7503383 -0.43593833 0.072462924 0.5950674 1.5628431 0.09360505 0.84011537 -0.6652214 0.30038834 4.0978556 5.596768 -1.4234325 -0.10604285 1.2113514 -1.2642505 -0.3291831 -4.08954 -2.6662948 -1.2878664 2.681427 2.0817368 -1.3121444 2.3653958 0.59921795 2.4623222 -0.21115437 3.2823021 -0.4322201 3.4415877 -3.0439057 -0.06738715 -3.3412893 0.21629508 0.14386934 2.452035 2.6606815	(S)-3-hydroxy-2-oxo-3-phenylpropanoic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are substituted by phenyl and hydroxy groups (the S-enantiomer). It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a pyruvic acid. It is a conjugate acid of a (S)-3-hydroxy-2-oxo-3-phenylpropanoate.
45266654	1.1044422 8.518217 0.24618325 -2.2477665 1.8235023 -13.386778 -2.629788 6.7892776 4.1604013 4.4726405 6.581073 -8.042012 -3.5349624 5.182102 1.5300671 -5.1628733 3.271782 -2.976919 -17.046202 6.5868 -6.6246414 -9.008743 -9.61563 -3.5755026 -6.8131595 0.9398992 0.4435927 4.4188437 -1.3910332 -7.103079 0.24879913 -1.026673 2.809783 4.888715 10.732282 2.8967812 0.92259014 5.643337 2.1709332 0.7236358 -7.935325 1.7406223 -2.0279734 -2.0045743 -5.811508 2.3136466 3.180472 -0.050541963 -2.6843884 5.377885 9.228491 -2.2931423 6.2581973 3.6392288 8.403847 -0.8688643 -2.893381 -1.5653645 -6.5854034 -2.9067867 3.531859 -3.4418483 2.952382 2.895367 -4.6896925 3.7613482 3.6716878 3.674793 0.98839724 -2.0367928 2.3420684 3.2868118 -8.221247 1.6438423 -2.6895382 -0.20741269 -8.856281 4.755102 1.7603803 5.4420753 -4.7794995 -6.8691907 -1.9557897 2.6642385 1.0799371 -1.7055963 5.6370354 2.9631298 4.2346992 -2.5521169 -3.5633857 -0.32796445 1.2856364 1.0608017 -4.067903 -0.8731151 6.1714835 -0.7921315 -0.09912256 -1.1912373 5.1162953 0.95596164 -8.605015 -0.9102792 2.588223 -2.0727723 2.443658 -1.629822 2.1887004 4.8457522 -5.797107 -0.82389057 -1.5491691 -0.87038213 9.553511 -3.0261998 0.17541331 0.62065536 7.3267484 5.42775 8.170809 -1.8387214 -10.850304 -1.0389091 4.213249 -10.113813 13.148341 6.3720617 -2.7564497 5.789693 4.093096 2.1308749 -8.499799 10.163168 12.971837 2.1073077 5.350149 -2.4272707 10.875843 8.743512 1.8526058 -2.7191026 1.635719 5.1757765 12.268117 -5.8142185 -2.9551926 12.683714 -8.803648 0.28976455 8.288834 1.4832944 -10.6848345 -1.1998643 -0.1399045 2.7887692 10.865399 6.0522194 8.1925335 -4.5015006 -8.642055 0.6807743 -8.123241 -2.3521798 4.39348 -6.842733 16.39132 4.996046 -7.8178053 -3.1916475 2.4610553 4.254073 8.0128355 -3.6546178 0.58034074 -2.1952372 7.0654225 3.757863 3.2081676 -0.50871795 -2.0154777 -0.01350072 -4.282638 -2.576716 2.6715739 -3.7739794 -0.1064747 -3.9684358 0.9245796 -2.513359 7.5063496 3.1591835 1.7533991 1.602183 -4.3278503 3.4365816 1.6542505 -2.4982188 -1.7441465 0.1591144 -3.8549604 -5.2486935 3.8426895 8.468955 2.2940843 2.1436815 1.6226048 -0.36497515 5.5393567 6.409594 1.4811552 0.7731853 -2.192254 0.91187614 -1.334656 4.218248 1.0596828 2.281317 3.815178 -1.6542995 -2.0972586 -5.532151 -4.595389 2.9406574 -4.007432 -4.5489388 -3.2429266 -3.2254002 0.38520777 -1.2627506 -1.7347889 3.875368 -0.9701519 1.4513414 -1.54246 0.08444515 7.382364 -3.0120704 -2.4193652 -2.7102928 0.7778778 -2.5809438 -3.4170249 -1.6487312 5.5974936 -0.39844394 1.1305444 -1.2205865 -1.0853003 -0.8762076 5.3334417 3.2561302 1.4357148 1.981008 1.110033 5.814837 0.8279917 -10.183229 -1.8512424 -1.2000562 -2.0781786 -3.3510847 -0.093151435 -0.6226355 0.6980436 -1.9901818 2.8444598 4.252964 3.6366189 0.32876223 0.44408768 2.3121827 5.7943087 -0.6506697 9.011932 4.034459 3.3882475 -4.3782754 1.3114653 3.5607595 0.67143 -5.3490334 -3.0508208 0.01818876 4.991755 -6.607412 -0.762207 -4.7575197 3.9599037 -0.85626155 4.680079 -2.1238484 7.1286607 -2.7447119 2.288407 -5.593942 -2.5518188 2.2599123 2.6437387 4.444602	5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) is dianion of 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide.
90657269	0.09992818 11.312126 1.834872 -3.2530255 -3.373107 -12.269753 -3.1673129 3.329664 -0.5436591 2.5623996 6.822257 -7.77306 -2.6733444 3.5095487 -0.24765435 0.2687107 -0.025436252 -0.92098033 -14.189917 6.1847224 -8.213967 -8.612696 -4.628496 -5.6848507 -5.991148 3.893666 2.1509562 5.779102 -3.0615811 -7.6310887 0.44602245 -3.6270497 -1.1620181 5.255754 7.258346 5.837796 -1.4999696 5.8818583 -4.345739 3.109456 -5.7221255 0.04247315 -2.7771337 -3.5701973 -5.1953993 2.687481 1.2995164 3.0656977 -2.7226124 4.9908905 7.2209363 1.5596492 2.6761205 2.6301334 6.0627313 -0.08772172 2.0628457 3.5355992 -3.3061292 -4.0789323 0.26405808 -7.51543 6.64402 7.9814 -1.7504668 0.18675773 4.0212684 -0.012509197 -0.88997406 1.8902355 1.9495112 7.0567136 -5.9510765 2.309716 -3.0475159 0.12702334 -5.6323967 2.6532266 0.9042622 4.3464108 -3.4660215 -4.9149394 -0.09069006 1.88541 1.45155 -5.6543436 6.824542 4.312391 8.605105 -0.30524248 -1.2574245 -4.507279 1.3020867 1.0767123 1.2451922 5.306849 3.4050002 0.32580355 -1.4746699 1.3277888 6.6094375 2.2956831 -6.407048 -5.8286943 -0.015855042 -5.3733263 -4.190845 5.7991157 0.7741609 2.676359 -2.7807148 -5.879654 -4.109191 -0.34247214 5.3186593 -2.1313667 -4.1752954 2.246078 3.731138 4.467175 3.7101257 3.4442732 -10.9304495 0.7243787 2.0179574 -3.9861944 7.125081 10.104154 -3.3533945 3.4843452 4.382955 4.478261 -7.0508575 4.8292093 9.898563 -2.366313 0.97929585 -0.7452803 11.951062 1.2466168 -3.1048641 -1.1331779 -0.6988396 5.279236 9.873895 -10.406165 -1.2907032 5.91297 -3.1004086 1.9446952 3.493352 0.8309668 -10.478276 1.4312164 2.1127965 3.873713 7.7808285 7.317533 7.865795 -2.9021657 -5.876116 0.8819271 -4.5856633 -4.1774387 2.235891 -0.6150517 11.411177 -0.8819953 -3.2088888 2.5149183 0.96139127 7.8063316 4.1498055 -3.7259681 -4.5408545 0.5048042 11.796662 8.476617 -2.0782208 -7.172856 -3.1342146 -1.483363 -7.2411585 2.395691 3.7525911 0.285362 1.8340894 -0.9171661 4.2937193 2.4463732 3.2965236 7.205568 2.8046265 -2.7797575 1.2176695 3.9907508 4.247194 1.6920507 -2.801418 -2.3304029 -2.973786 1.8025777 5.5050173 3.0312595 5.827781 0.65195787 -1.4525547 1.1002676 4.3704247 2.826254 6.408102 -1.6713055 -1.1834724 1.5489321 -1.3078132 3.4016652 -3.5845232 2.7667763 7.9081597 -2.3269815 -3.4616597 0.5120649 0.17531493 4.594032 -6.787534 -2.2137601 -3.707601 3.8136315 -4.8768077 4.3376713 0.78351855 4.029724 -2.7677636 1.2168342 2.735283 -5.6286783 3.283917 -1.3814831 -5.0664682 -4.2141876 -0.3668772 0.29297197 1.5458286 -2.1960251 8.949618 0.71594566 -4.549336 -1.815005 -0.45471302 2.539948 5.39638 2.369787 0.12090266 4.920222 0.41027412 -0.7040836 1.4388708 -4.6296387 -1.7294865 4.03129 2.0353506 -4.363006 -0.19545159 -1.7437698 2.1308289 0.5621468 4.3450456 -0.6889086 4.828166 -6.7340035 2.2984345 0.09890403 -3.6957493 -3.203165 9.989804 9.627049 -2.3955436 -7.5593767 0.88830805 1.5059181 1.2689859 -0.40779513 -1.0756373 1.8489959 9.104607 -3.2469206 -2.4443328 0.93890315 6.1250296 2.488377 3.9702606 -2.562737 8.063656 -8.422809 -1.3750579 -7.178041 -4.617756 2.4556522 5.832978 4.548185	Octulose 8-phosphate is a ketooctose derivative that is D-glycero-D-altro-octulose carrying a single phosphate substituent at position 8. It has a role as a mouse metabolite. It is a ketooctose derivative and a ketose phosphate.
110394	0.032007992 4.7850413 -1.734091 -5.236983 -0.65073234 -6.075988 -3.8101237 4.3547416 -1.9313035 1.5144999 2.5931182 -6.444643 -0.0747513 1.4063777 0.5106943 -2.3027613 0.6855586 1.3079431 -7.4195766 2.3104148 -4.5543246 -2.7731636 -0.40474 -8.726952 -1.0107375 -0.2655518 0.06790522 6.801393 -3.599834 -5.1016045 0.13561624 -3.3674452 -0.069958314 4.566235 3.7053537 5.214762 -0.063879974 6.1339393 -1.946316 3.9859252 -2.7839663 -0.066003025 0.70628995 -4.03555 -6.3196115 -1.7657515 1.823885 0.9317311 -1.2568605 4.9011645 7.0756483 0.75315 2.329593 4.056367 1.0197762 -3.8780975 -0.2986129 -3.5564828 -1.6262234 -1.4061897 -1.4257883 -4.9716396 0.79425067 6.511544 -0.42773968 3.2374654 1.2293565 1.0059657 0.71756864 1.3590409 -0.045235515 2.913083 -4.9671364 1.6979318 -2.7240372 -0.7324295 -5.1127963 5.057525 3.91866 5.9154463 -2.4033117 -2.1950212 0.37143296 3.4166718 0.17970204 -2.6279259 0.16444051 0.98005843 8.9427185 -2.7251883 -0.72317004 -0.7370511 1.3707203 1.6956109 -0.030714514 0.50982505 1.3477871 -1.0292395 -2.6777103 2.3165963 0.20565991 0.03564456 -3.9476867 -2.0402348 -0.91469693 1.1694819 -0.879203 -2.7179544 0.86651945 4.2516437 -2.008178 -1.5609839 -6.195611 -0.7369081 2.8303 -1.4692008 2.0821385 3.5934114 2.125531 6.728869 3.9345703 0.8367482 -4.8772664 -0.7696597 3.3498707 -8.008113 6.582561 6.86464 0.7576416 1.6350863 8.562408 -2.2213912 -6.60083 4.164581 4.464757 1.3215454 -0.6952973 -0.86746037 7.2849417 3.318836 -3.6795084 -0.3344476 -2.571773 2.9616268 8.628154 -10.621412 -3.077343 4.780917 -5.492849 1.5811404 4.283671 -3.1020594 -7.8694444 3.0165775 -1.2327986 0.4630298 4.2501564 3.1902533 6.0349593 -4.183999 -5.009398 -0.4195908 -3.7398705 -3.6967885 4.001467 -2.4096444 8.361498 5.357993 -5.592315 0.46162114 1.6367067 3.7307608 2.9738853 0.58760136 0.45346946 -2.9077291 7.590335 4.5828633 -8.171849 -6.8473396 5.204727 -0.7472712 -5.1578226 0.46486622 4.0965886 2.409689 -4.9029403 2.7802267 0.55464303 4.548758 4.433338 4.1864724 -0.6787976 -2.0551987 -3.1648712 -2.266794 2.866926 3.4655168 1.3328943 0.39972743 -4.600892 -3.5865521 0.8501304 5.283709 -0.1891234 -2.1975117 3.0708199 -0.8631451 3.8624291 3.2975628 -2.1061249 1.1366141 1.2488703 -3.0067058 3.0945954 0.7392461 -4.9342985 -0.039560497 4.3984814 -2.196491 -0.55843663 -0.15298358 -6.559787 0.9211634 -11.276262 0.98994416 0.22033876 1.3797362 -2.368207 1.5133333 2.0829828 6.5560694 -3.2795916 -3.0092578 0.3491183 0.67365664 3.2662296 -0.16957642 -1.6582472 -0.022351375 -1.1636606 -1.1717215 0.1932954 0.33844578 0.7551794 -2.0488212 2.5806818 0.08993945 -4.3897433 2.7222888 4.7738185 2.126841 1.2512461 -0.49613345 -2.505035 -1.082626 3.732114 -4.668582 -0.17512032 -3.294145 -0.030788437 -3.032706 -3.514831 -0.8370785 -0.32133916 -0.66284096 -0.1835279 -1.0047432 2.4143927 -0.08945001 0.37011418 -2.8824422 2.0857978 6.1673484 6.012587 0.8403134 0.28668052 0.46087235 0.72094065 -1.987689 -6.1097784 -2.919343 -2.8654447 2.1729612 4.875473 -0.2590016 2.530327 -1.3711232 3.7789536 1.241989 5.5511827 1.539792 5.5292163 -3.173199 1.3955369 -6.2668514 2.315786 -0.5849017 1.7372556 5.5835733	Monoisononyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isononanol. It has a role as a human xenobiotic metabolite.
24796644	-0.13995129 0.5843234 -0.7472601 -2.9801424 0.27444756 -4.62981 -1.0523319 2.6324189 -0.7886474 1.8364058 3.594023 -5.74852 -1.5049711 1.2598318 0.99901694 -3.3921347 -2.3165135 -0.17227475 -6.0692635 1.464894 -5.4491973 -2.370287 -1.2850475 -5.3885865 -1.6218487 0.64266074 0.0017970749 5.346993 -4.5821123 -1.6845667 -0.4510402 -2.6293056 -2.0159936 4.1422534 3.8180954 3.011085 -3.2266974 5.821482 -2.9844768 0.60890055 -0.38242033 -2.8459496 0.29610765 0.14890534 -5.474271 -0.7380587 1.7349317 -0.17552432 -0.83829856 5.054768 3.4173584 1.0842603 3.7755265 3.2594757 0.45618418 -1.370897 -0.8524112 -0.3135442 -1.1479108 -2.942087 -0.38733107 -4.375688 0.6877729 4.1530647 -0.5626556 0.9246994 1.7327088 0.1510078 1.3006825 -0.737722 0.6589936 -0.4593633 -2.5191543 1.02081 -2.4559448 -1.5844749 -3.695885 4.8377986 2.5774894 3.6752567 -1.7290444 -0.7789453 -1.471495 2.778174 0.56524783 -1.4440869 -0.47203195 2.10892 6.96949 -1.5671097 -0.19153768 1.8769345 -0.45083943 -0.13766864 -0.75236875 1.002305 3.0694473 -0.9261551 0.49399 4.0861773 -0.099481925 2.1356418 -3.2039058 0.8536906 -2.4051225 1.5666068 -0.99876964 -1.4081314 1.1995189 3.6733296 -6.2077217 0.76247036 -2.762278 -0.98803246 1.5788857 0.57387066 0.511928 2.0423505 0.8719011 6.772872 5.821627 1.8446313 -4.1446724 -1.5557406 1.7020941 -6.426571 5.5985284 3.508295 0.22142829 2.1598768 6.0776906 -4.2017307 -2.1629624 2.9691045 1.5085961 -0.8375565 3.9882712 0.5855515 5.9396195 0.74952054 -4.8238144 0.35496876 -1.2059395 1.1663404 6.4724703 -5.4132714 -2.8839436 5.204294 -2.6956892 -0.47633225 1.9014003 -2.0760996 -1.406659 0.030600354 -0.76892096 0.8976227 1.7208052 2.8821566 5.090514 0.34504256 -3.3304193 0.71242976 -3.7714658 -1.5196362 2.590453 -1.0020555 3.1786919 2.9713395 -3.5270872 1.4237167 3.3253365 5.26341 0.4884123 0.006826341 -1.7828797 -1.4117942 6.658439 5.1532702 -4.8807497 -6.7352896 0.47129065 3.868003 -2.330212 0.6562014 2.8016434 3.2095237 -0.6399271 1.9396911 2.3038354 4.757915 2.6471798 6.775163 0.062161252 0.5770509 -1.0506563 -2.0329275 2.0163374 3.1884427 1.2858348 0.4395776 -3.8764362 -2.763875 3.5778902 4.5331373 1.419924 -1.3561945 0.15826225 0.11956358 0.7275369 2.4485462 -3.1217828 -2.1422436 -1.185499 -2.9199739 -0.2835791 0.18826605 -1.6606858 -0.97989523 1.1329463 -1.0559944 -2.7433195 0.92840344 -3.6696768 1.5971158 -6.3869634 -1.2762282 -1.3325487 1.7231596 -1.877738 3.5845354 0.32438287 3.7852666 -2.0886075 -1.0229356 1.4535612 -0.47203124 4.906987 -0.022576421 -3.2648904 -0.6357878 -0.4650573 -0.7620597 1.7863839 -1.4274511 1.3004597 2.1689572 2.893384 -2.023497 -2.3567865 1.1199526 1.4750011 0.8811752 1.1094887 1.1993675 -1.6779503 -1.2650756 1.5356535 -3.1986458 -1.6892375 -0.88006014 1.6469026 -2.253184 0.49239162 -0.42218623 2.8332903 -0.81452364 0.08221566 -0.0065734126 1.8444834 0.5844035 -0.97571176 -3.557468 0.2839607 3.6124384 4.3728595 2.9966798 0.75465393 -1.6112245 3.7606144 -2.6394687 -4.257592 -1.0877826 -2.9906743 1.4226882 6.8631144 -1.1745293 1.5758345 -0.472218 4.782567 2.725227 5.990811 0.22637177 4.287805 -2.523245 0.48596883 -4.543823 -0.27009615 0.0529299 2.8718576 2.6900387	7-methyloctyl sulfate is an organosulfate oxoanion that is the conjugate base of 7-methyloctyl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a 7-methyloctyl hydrogen sulfate.
129626639	1.8584175 21.29102 1.5979066 1.5342112 6.8754544 -35.66057 -6.419413 6.340652 18.559546 10.097194 2.560385 -16.221886 -15.9422035 17.897396 8.04209 -2.0827613 8.7930355 -10.17819 -46.263485 20.302725 -14.504192 -22.132572 -24.06162 -7.903748 -18.597355 6.6707635 -2.9065392 12.9838705 2.2404294 -12.0348015 5.557729 2.1526344 6.9989934 15.56941 32.260643 -4.021049 -7.716736 17.69094 3.729994 -5.346195 -20.265944 6.2223897 -4.1827736 0.22751099 -11.213831 -1.0962523 -0.36441427 8.1673765 -1.2165267 28.046309 13.701214 -7.7786336 14.933158 4.6093125 22.208387 -1.502893 -6.04793 7.907519 -11.533691 -10.265416 4.11679 -11.319236 5.9297013 13.302242 -12.38928 -1.5808508 5.2417665 9.169893 -1.9925308 -4.8661866 1.1584125 8.451044 -20.295624 5.8733835 0.24794173 -5.5568523 -25.405613 21.895027 3.2797465 8.662332 -13.366592 -12.259216 -3.8931491 10.230653 4.5775394 -3.2547755 17.452307 3.788962 16.309267 -12.211576 -3.2690635 -4.822949 -0.9762852 1.6812962 -7.0945187 -6.786728 13.075762 -0.16089806 1.4568613 -4.7879863 15.737643 0.81779695 -22.328314 1.5388298 17.35179 2.4769561 5.625677 0.3968643 3.2532477 12.387934 -14.244599 6.8029633 2.4764495 -4.2749925 29.70292 -15.041658 -2.8357174 6.5574183 22.229713 14.814747 17.956223 1.1311927 -31.436384 -2.3202522 12.913137 -29.712618 35.15855 12.858958 -18.222189 15.369506 5.252814 5.312792 -20.114445 27.992176 41.18114 5.889433 11.284183 -5.217484 23.326443 23.778316 -5.3824964 -3.1396089 7.9594364 9.928974 35.698673 -9.415591 -14.403598 34.16184 -27.39618 4.915837 21.669188 6.117179 -20.036171 2.4873567 -5.443182 11.663961 34.169548 19.151878 28.120163 -10.436403 -22.653643 -1.6470793 -22.085293 -2.1564467 7.8237033 -11.33298 50.407516 12.391869 -13.543337 -4.5404034 11.180209 10.672906 18.155455 -10.033788 0.8401572 -0.24042612 17.127811 11.364456 1.0056288 0.4693027 -15.604426 2.8475614 -10.899136 -7.9007773 12.184747 -5.3483887 6.282988 -16.467445 5.8602924 -6.4200125 17.074505 6.204427 2.2156992 5.958175 -4.6165237 12.753549 -2.6070018 -3.4848561 0.76558375 0.7686436 1.7729828 -8.269697 12.820538 20.1082 12.422322 2.4049466 -2.7002606 -4.1807942 5.0035343 15.633594 4.471929 1.8057891 -10.043184 2.9572742 -6.8050313 18.360502 2.2103293 5.4938164 5.5364656 -10.495254 -3.7706065 -18.838802 -2.1655886 13.496642 -10.649228 -20.507786 -16.345675 -5.7048182 9.103998 1.8164834 -0.9629289 8.89117 3.633113 4.2816143 -4.4251266 5.791511 22.30339 -1.1802729 -13.839572 -8.944209 -3.969031 -8.557805 -4.5538983 0.20143011 12.638441 0.4702947 1.1645736 -12.596054 -2.1669493 -6.546014 7.5186267 6.718443 -3.9368258 8.807532 9.430517 18.582779 -2.4301593 -32.396572 -8.440008 2.9972095 -13.025798 -7.492018 1.8125556 0.21610528 5.701635 -8.974924 11.349052 9.374939 10.436452 0.84166133 0.41831458 6.4973288 5.2642817 -5.2103834 29.247015 15.666749 1.9711089 -15.069021 6.5537834 10.137026 7.2035236 -13.634534 2.1760132 -0.24202383 12.448024 -20.821426 -7.630363 -9.111584 12.997486 -2.258463 7.06064 -11.602126 26.190903 -4.5874624 6.120361 -22.887386 -3.2905352 -2.1837842 5.5962796 5.5422153	4'-adenylkanamycin A is a aminoglycoside phosphate obtained by formal condensation of the phosphate group of AMP with the 4'-hydroxy group of kanamycin A. It derives from a kanamycin A and an adenosine 5'-monophosphate.
72193777	11.657875 22.20901 8.66209 -16.26369 9.546257 -27.812546 -7.3897743 22.75393 -1.7693481 16.855309 23.799168 -22.539661 0.80029297 2.6829786 3.5759258 -15.507368 2.1934042 7.210763 -39.342003 9.560985 -26.380144 -20.623346 -17.048569 -32.57061 -19.284624 17.971811 4.9011602 26.803196 -15.416784 -19.821354 0.39259803 -7.6173954 1.4426857 21.116432 26.974884 14.814351 -2.8131576 35.36044 -3.0904822 13.597352 -15.299895 -13.421718 -4.702326 -9.85692 -27.50155 1.068001 3.993777 2.9052567 -4.913642 13.626066 30.225775 3.5198328 19.867987 16.468822 23.05796 -15.730032 4.1074166 -3.6812992 -7.0960827 -14.985728 2.9030862 -23.6482 8.548453 27.431648 6.576124 -0.044788633 5.1701927 0.05838844 8.988295 -2.7226589 0.12903988 2.7022433 -23.445047 14.878263 -4.5097113 3.2642877 -18.432686 13.961627 7.7417355 6.875769 -16.906895 -12.3777485 -0.3393798 15.952387 4.8872423 -2.3804767 15.51033 11.108745 29.274881 -15.996196 -0.25284088 8.3905 13.945334 0.37283373 -6.981739 -2.4882414 15.9521475 -2.3981373 12.226434 14.608432 16.320196 14.913857 -15.707939 -1.0696057 -13.846068 4.7131515 4.414761 -0.084528 13.316387 31.798365 -23.283318 4.402684 -21.21936 -5.049766 17.182718 -1.2722087 -5.3674135 4.797453 21.653913 24.778086 34.032967 1.6785135 -31.764618 -1.1123973 16.514992 -41.280724 34.94797 27.7421 -0.094715744 27.25968 26.081509 -11.075299 -20.58384 22.232382 30.929718 -2.0220723 15.311501 2.8837905 40.0863 13.299885 -8.631321 -3.8436234 5.167638 21.409847 38.37296 -39.73722 -11.293786 39.311794 -31.03497 3.1821043 18.107283 1.0192221 -28.140345 4.7591405 -12.688211 9.382213 22.477577 31.897226 38.830414 -10.355555 -23.512096 6.060364 -26.362782 -19.43322 19.565891 -8.951747 30.921162 24.066332 -22.476671 8.006016 11.370067 22.342445 7.730066 -5.942012 -1.6915799 -7.8041983 38.17414 13.935878 -14.588831 -21.45461 2.9196236 1.5168355 -11.883894 -2.2381876 19.702955 6.205585 -5.507019 -2.7753255 9.901352 11.1138935 16.03521 27.379873 -2.3589923 -3.2779677 -8.021497 7.086001 3.2625332 4.4560866 4.6527667 0.93037426 -17.423063 -11.581471 14.814428 20.286022 4.5069537 -7.605653 4.064253 -3.1726017 12.86395 12.122717 -4.2717814 1.8868897 8.021815 -8.764991 -0.21906021 7.7560644 -12.7583475 4.810122 22.676382 -5.0509424 -6.717753 -0.39204147 -15.491761 11.936261 -38.12589 -6.8619895 -9.928499 -1.6276008 -6.918285 8.382795 -2.7069259 15.339861 -12.250307 -11.520346 1.6509378 1.7556754 31.36466 -4.644392 -6.5379353 -2.3561592 5.588695 -5.5109615 3.0254073 -10.441202 15.667163 5.364386 6.861949 -9.37016 -8.182411 9.815047 20.147448 5.2312913 4.48969 2.8248143 -1.0878918 4.0848217 11.986436 -28.714333 -13.850144 -10.338198 0.44094095 -14.433649 -3.67931 -8.935702 13.375584 -4.379803 6.877869 -5.402493 18.961689 -9.504782 -7.6263103 0.45521247 15.407643 2.5163069 19.849068 18.893236 -5.6913853 -17.697168 10.486625 -2.7234278 -4.3202314 -8.434975 -13.826959 -3.3081934 22.887087 -2.1805649 1.885197 -7.9795237 14.795229 3.6131563 25.500437 4.254414 19.592592 -4.9458075 8.809848 -23.541544 4.974462 8.310654 10.685146 13.578508	Trans-2-triacontenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-2-triacontenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-2-triacontenoyl-CoA.
53997509	-0.11579937 0.61125624 -0.49640763 -0.51803094 -3.725245 -2.2631366 -0.0125388205 -0.21153131 -0.31068966 1.8235043 1.2500896 -1.1838306 1.2040437 0.5261024 -0.5099882 -0.72607076 3.9987383 -0.78016365 -4.4003787 2.3341346 -0.85200334 -1.7359343 0.65277016 -3.3410165 -2.5750377 -1.4373555 0.33977115 3.1881773 -1.5036587 -2.20464 -0.5294199 0.028103054 1.6946373 4.858737 1.2291968 2.1074438 0.45861903 1.5636418 1.2995281 2.3086152 -1.2975018 1.7755841 -0.047563702 -1.6580222 -1.6814502 -0.8085449 1.6092893 -0.9516349 -0.8688469 1.5705541 2.2167914 0.16389272 1.0815189 1.4159136 1.8495109 3.3199651 0.63407505 -1.0478504 -0.2876935 -2.0841112 0.65861654 -2.4569128 1.0084962 3.6779451 -1.8683398 0.2220783 2.0349975 0.9131831 1.3085828 1.8909824 0.51160717 2.8614397 -3.441054 0.9396917 -0.7149181 -0.75102675 -2.588104 0.9734985 1.5814371 2.2819178 -1.6195307 -1.3085006 -0.5583095 2.353177 2.0767455 -1.9943131 -0.59975576 1.1405003 2.4346697 0.32273573 -1.5268286 -0.81240976 0.48967755 2.950979 -0.39809513 1.3420682 2.2062223 -0.2197556 0.1182939 0.076297686 2.0522745 -0.59578955 -0.77670896 -1.2885325 -0.6395362 -0.18388918 -1.2066599 0.037322283 0.39981812 3.1813893 -0.78442895 -1.4041486 -3.2186007 -0.95891976 -0.088903666 0.22534262 0.4969641 0.9562088 0.5006374 0.57889384 -0.16850609 -0.5939277 -0.48681688 -1.1138502 -0.6610272 -1.8930253 3.0276213 2.1140385 -0.47655195 2.841972 1.714473 -0.8760043 -3.454125 2.436404 2.116415 1.0041758 -0.20751028 2.1106138 4.512853 0.6787117 -2.3048384 -0.59968257 -0.82622886 1.001925 4.005821 -5.0560827 -2.7960267 2.5157666 -1.819523 1.5538074 0.45235708 -1.8467574 -2.4755979 2.2977707 -0.35798183 1.9928592 1.8190137 1.7756094 2.4594245 -0.91092896 -2.851507 0.06671847 -1.3370779 -1.051847 -1.0818132 -1.9808407 5.877357 4.007049 -2.7916207 -0.38332742 1.3790008 2.342072 1.6485442 1.1512829 1.376089 -1.589367 4.171921 3.728336 -1.8052762 -0.7554014 2.3285751 -1.8826319 -1.8441455 0.41863 1.1163528 0.27657613 -2.9847457 1.529291 0.9160801 0.6999786 2.053712 0.967337 2.350457 -1.7371591 1.0277561 1.5619125 2.5423346 -0.9295568 1.0876842 0.18436301 -2.3714235 -0.2488995 1.3464152 1.9502228 -1.5347385 -0.35757384 0.9721052 0.29900914 1.4382248 1.8041617 1.4206942 1.03239 -0.041693926 -0.2460218 2.4977949 1.5806769 -2.6869657 1.3473015 2.980359 1.9348214 1.5557935 -0.58831763 -1.5437899 1.6696241 -4.466622 -1.240933 -0.21641809 1.6715637 -0.50531024 0.08993929 2.5977318 3.8716989 -1.6204066 -0.5289038 0.45272264 2.140298 0.8501108 0.17729029 -1.277673 -0.9091351 1.093543 1.30716 -0.46102518 0.058681473 -1.0294917 -1.7563832 0.5208541 -0.12945427 -2.323262 -0.9310835 1.8049302 1.9601531 0.99260354 0.7929235 -1.1487089 1.0017799 0.31380618 -1.4837935 0.894533 -0.21281871 -0.7183203 -0.68709546 -1.237064 -0.98849505 0.16908255 -0.75975466 1.3184552 0.34027985 1.1473043 -0.7232099 -0.85508084 -0.22416067 1.9392676 2.4541385 2.377264 -2.2609298 -2.0869396 0.2484684 -1.3129773 -0.37761706 -4.2213526 -0.2576323 -2.725042 0.03068316 1.596344 -1.4968287 0.90330553 -0.2748287 1.2324446 0.13687223 4.1796436 -1.3943784 3.6225646 -2.4235716 -0.5394705 -3.8056712 0.12303892 1.9842962 1.785736 1.6719785	Methyl 2-methyl-3-oxoserinate is a dicarboxylic acid monoester that is alanine in which the hydrogen at position 2 is substituted by a methoxycarbonyl group. It is a methyl ester, a dicarboxylic acid monoester, an alpha-amino acid ester and an alanine derivative.
802	-2.0888124 3.1453686 -1.3077397 -0.38810462 1.16406 -4.5925965 -2.618442 2.0301592 -2.3415725 0.76476765 0.93802464 -2.5593688 1.4795237 3.7028239 2.6112711 -1.2629197 2.3231523 1.4793597 -5.165647 3.4617648 -2.7979555 -1.5275918 0.2950961 -4.134508 0.41185573 -0.74423146 -0.44711798 3.8606496 -2.0250924 -2.791152 -2.6675072 -1.248159 2.6554055 1.2378759 0.10308494 3.1556673 1.4043701 3.062138 -0.815443 2.3488147 -1.4917717 1.2980363 1.4348546 -1.784772 -2.4343576 -1.2514349 3.8290954 -0.5124066 -0.5358439 1.9982265 2.9493651 0.8328681 2.8160472 2.592195 -1.2114228 -1.954694 -1.4877712 -3.8411202 -2.6785655 -0.6559936 -1.3880248 -0.21591283 0.15321593 1.0574925 -2.1232111 1.910564 -2.144828 0.18416898 -0.18802013 0.8393564 0.011284232 2.9174993 -1.1431347 -0.3761648 -0.6725797 -0.62502545 -2.7026231 2.2397301 2.5262082 5.114569 1.98518 -1.438849 0.7221795 1.2873504 -1.8038719 -0.34069502 1.6026182 -0.7406223 2.3721585 -0.7969384 -0.90961087 -1.166375 -0.29796553 1.1444678 0.45021802 0.8542169 -1.1043528 -0.2649262 -5.016865 -1.2307398 -2.1810677 -1.8629587 -3.9828777 -2.7478719 2.3177705 -0.3446938 1.4810052 -3.309888 0.45782718 1.3546741 0.18846959 -3.6658297 -3.4428828 -1.3633054 3.3432186 -3.188591 4.516363 1.3130801 0.6225779 4.488096 1.1565683 -0.55866194 -3.9996881 -0.26914376 4.3270545 -3.839339 2.3710928 3.1297476 1.0661842 1.9923779 5.2775917 -0.57871413 -4.7454133 1.5921619 4.543543 1.8255216 -1.507179 -4.222541 2.6381366 4.675079 -2.6997278 0.2068314 -0.06932595 3.669384 6.7518563 -4.342658 -0.8677599 0.5790525 -4.4887238 2.5873306 4.931392 -1.8952056 -8.626732 0.5698394 -0.8411687 -0.1940454 3.728306 0.04132375 2.3608632 -4.875594 -1.8886037 0.89676034 -1.9381666 -3.4794488 2.4382265 -3.5583987 5.473047 2.0143557 -1.3436503 -1.0920435 -1.6682996 -0.34580073 4.283906 -0.8333971 2.3306515 -1.8706682 2.4735587 0.6501887 -2.5357382 -1.6599394 6.8529572 -1.4624603 -2.3852775 -0.562323 4.37454 -0.45847404 -5.026202 2.0671387 -1.2742827 0.17038275 6.6700735 -0.23699044 0.014786044 -1.5592332 -3.845178 0.47959778 3.2825716 0.16817454 -1.0039698 -1.9232374 -0.43863565 -6.4254713 2.0099263 1.067454 -0.8124658 0.7333869 1.5010586 -0.7294726 4.1795115 2.9295924 -0.6051887 5.347579 1.026249 -0.9337125 5.1065807 -0.13188681 -3.3766236 0.65883267 0.019571986 -2.5110285 0.484388 -2.6648664 -3.3311257 -0.6617259 -5.7410383 0.59654963 2.2426488 -0.87100476 0.8609434 -1.815579 0.75171804 3.6541715 0.9586785 -0.9553641 -1.5190005 -0.4416903 0.3290243 0.020058528 0.08766939 -0.17575788 1.478174 -3.0944607 -2.7077684 -0.09080103 0.16921356 -3.0343668 1.4691912 0.6326858 -2.4160185 2.0919724 2.3904967 3.1547942 0.001475513 -0.72891515 -3.6187599 0.011525005 3.3254995 -4.3231254 0.6443957 -3.8551013 -0.37537318 -2.603469 -3.6885219 1.3561883 -4.4883423 -0.49292728 0.17268845 -0.010842934 0.3450291 1.0228679 0.7533616 -0.027599566 1.466027 6.5438647 5.7827334 -2.0964816 2.023407 2.1118896 -1.5462384 -2.1008148 -3.655246 -4.191045 -3.0295238 3.030837 1.8779497 -3.4516833 2.9206057 0.06499441 3.8842971 -1.5241637 3.2581966 0.48881024 4.158427 -2.2063444 0.8483492 -1.4628807 0.87768465 0.3504858 2.2447033 2.8897033	Indole-3-acetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1H-indol-3-yl group. It has a role as a plant hormone, a human metabolite, a plant metabolite, a mouse metabolite and an auxin. It is a monocarboxylic acid and a member of indole-3-acetic acids. It is a conjugate acid of an indole-3-acetate.
5282034	-1.8164215 4.877362 -4.83621 0.5774557 -3.1667287 -8.940367 -3.1712265 0.4014696 3.337523 9.755601 4.235445 -4.0584884 -5.9415913 13.183362 6.1805964 -1.2448447 9.711059 -4.0364594 -21.326567 7.4554076 -6.5870667 -16.362331 -8.763746 0.55663097 -6.668536 3.1559346 -1.6362833 10.282555 3.4051297 -11.664156 4.3914666 -2.8913407 -2.9845798 9.629897 17.12044 -1.2446365 -5.0036416 10.793341 -5.26331 -4.3013473 -7.404857 5.643978 5.420083 -6.8586054 -1.5707445 -5.7377677 0.16548625 0.35785973 2.318574 13.716225 8.166448 -7.8430986 12.037503 -0.36884168 7.6599813 4.859495 -4.866386 4.284874 -5.5249596 -0.30838042 4.285609 -3.0180972 -1.6268728 14.293292 -5.4782805 -2.0417597 5.957118 6.5450683 1.9289143 -5.753902 -5.9516535 1.0820271 -12.3788 2.6803496 3.4554582 -5.4580846 -8.45369 11.76164 3.8038547 6.5464587 -7.1649685 -0.79252106 1.3100703 7.826646 5.33064 -5.640503 7.494459 -5.3095427 11.429993 -6.8678174 -0.28101128 3.6356122 -1.6521705 -0.6800571 -5.056549 2.8543694 0.7481746 4.3716245 4.0951047 -6.315316 3.6640472 -9.570724 -8.734278 1.2790403 9.88058 6.634789 -1.6209228 -7.660689 -5.425384 6.0387673 -10.288606 1.1623781 -1.7230692 -4.9455533 11.421592 -6.346257 1.0488868 4.5538583 6.593705 5.9076447 5.4731 3.51058 -6.8041162 -0.30988353 10.22524 -19.415709 16.775068 4.1689467 -7.9385543 10.0677 6.7285347 1.7949446 -14.942176 11.982818 17.10947 5.0117793 7.0226235 1.1122173 8.435593 12.192449 -5.0391865 -1.7753098 -3.5980341 2.1447067 8.322443 -1.8476553 -4.759279 9.391675 -11.369093 -1.1440551 2.7069664 -1.2807622 -14.277038 4.4405665 -2.2230356 -4.774306 12.938264 3.6248522 10.693968 -8.818845 -11.470282 2.2260885 -9.204643 -0.86778 1.6007816 -1.383314 18.85372 11.450034 -13.270989 -2.1875117 6.6005917 11.786483 3.9776134 3.9149532 -3.5893924 -5.0379095 4.473533 9.556576 -2.9892457 2.7724009 -6.4959416 3.6879494 -9.633927 -1.0231622 2.7222247 -6.926409 -5.4917836 2.89655 1.9576359 -0.11948725 4.803033 4.9135814 1.9610679 3.3383698 5.5846963 -0.010790288 5.9199047 0.2629517 1.3243556 7.7474914 3.3142774 -3.9320846 3.7776804 10.98747 3.9523213 1.9548168 0.85322654 -1.3422606 -0.53080183 4.348394 2.1101565 0.00016973913 0.4231506 -7.182379 1.2047225 5.4531646 2.5073147 1.5784031 -3.1894853 -3.3633192 -0.67035615 -7.6279683 -1.8355439 3.4665637 -4.611905 -8.3977165 -6.255814 0.43142405 2.1340597 1.2117009 3.7343664 1.5666955 4.6117697 -1.221802 -2.061781 2.559777 5.1434026 -2.5551476 -7.503286 -9.620732 -4.9950647 -1.3506659 -3.8235798 1.3955828 -0.87484217 -1.2626578 1.8424773 -0.77484995 -3.7570932 -9.047938 7.362962 1.6064278 -3.8659937 8.46744 4.0349536 5.5975394 5.492675 -8.670729 -2.2408788 1.4401174 -7.1557894 0.15747139 -6.9978886 -2.0826228 -4.564562 -1.3899047 3.5922625 -1.9086593 8.149689 3.2023335 0.48555773 -6.4968123 -0.5354354 1.264035 9.310946 -0.5578486 -1.2007703 0.12886086 2.9037833 -2.6550596 -10.130073 -4.422822 0.9099347 9.089573 3.6946716 -7.9913645 -7.017307 -2.52949 11.274451 5.454437 -1.2779919 -6.6565137 16.08637 -1.0707955 -2.3991592 -14.465331 3.3451667 -3.3611398 1.1447511 6.955197	Methymycin is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It is a conjugate base of a methymycin(1+).
54690915	-1.3155222 3.822524 -1.4927255 -1.669981 -3.4122872 -6.196367 -1.1779307 4.175492 1.2692108 0.8717698 1.0817486 -5.6393614 1.1272969 4.024851 0.61436784 -2.41565 2.8894665 0.29441 -7.5405807 3.0872078 -3.7666783 -6.520622 -1.0639167 -7.2572165 -1.6864092 0.2785159 1.9045542 4.466471 -3.3480148 -4.5118513 -2.8737116 -2.1180115 3.7616282 5.2508492 2.0304163 6.1081376 -0.18295181 3.6379278 0.6810281 4.6645455 -1.2941716 0.7397695 -0.17870596 -4.085058 -2.6186593 1.8833241 2.3552365 0.2974335 -1.6267153 1.876132 4.927923 -0.27533448 1.1482301 5.4591575 1.9453773 -0.5930778 -1.5419687 -3.4828825 -1.1868463 -0.048890654 -1.0139058 -2.1080878 -0.30452114 1.8930761 -3.5430346 2.527949 2.1004698 4.093024 0.7779797 1.3773552 4.225859 2.1978147 -4.2270513 -2.0687497 -2.7500029 -3.7568755 -4.7535276 2.7892401 4.90605 5.2377453 -1.6194876 -6.7167196 0.5357607 1.9718856 1.3859153 -1.9087293 -1.365934 3.3925502 2.5615149 -1.8041255 -1.5548035 0.70300585 1.1682833 2.0666707 -1.1359963 1.4618303 2.2692213 -2.727137 -4.019808 -0.14597148 0.75184554 -3.284483 -6.2855263 -3.2554853 1.0405687 -1.4447771 -0.21193704 -0.96319264 0.024879292 2.0160477 -0.473982 -1.3575411 -3.8150835 -1.7826958 3.250494 -1.8781931 2.8997662 1.1816275 2.2852886 6.14981 2.8903024 -0.6750135 -5.0427003 -3.7862241 2.6434593 -3.0338027 6.3491006 3.8971972 -0.81093025 2.309151 4.605028 0.9096663 -7.709659 2.2281597 8.762407 2.692287 0.9382117 -0.93480325 9.511631 5.7227635 -1.539447 -1.9808608 -2.342112 4.806658 7.0877433 -6.5388756 -2.6215174 3.3917274 -2.7576714 1.4524316 2.9249256 -0.64900583 -10.342715 -0.6851804 -0.06421298 0.2111735 8.394679 1.7672198 3.1346173 -3.793414 -5.907436 1.70341 -2.4367404 -2.9394467 3.940633 -6.0747924 7.704091 3.907726 -4.3036175 -0.10774883 -0.00092065334 1.000846 4.618831 -1.6657523 0.57628065 -0.9143318 6.842195 4.4477615 -1.1307086 -0.87721443 4.0719333 -3.4039118 -6.238955 -0.42451575 2.9879627 -1.864505 -4.987995 2.6946096 1.3104243 -0.028224595 6.001882 3.9868586 1.8603508 -0.6354682 -4.4613643 0.6527728 3.7894895 -0.61477274 -0.81186795 -2.1832478 -4.212862 -3.816646 1.516994 4.700355 -1.8799696 0.3000894 3.607943 -1.260061 4.7877645 3.432988 0.6892158 4.3093023 2.1682491 -0.16029087 6.7618423 -1.2841095 -2.8554919 -0.2758733 3.2884142 -0.8592561 -0.64339155 -0.91703576 -6.452652 2.104724 -7.3587894 -0.48331445 2.183417 -0.29401577 -0.445544 -3.1998096 0.7900098 4.7482815 -1.8567066 -2.2793229 -0.71047103 -0.5019415 1.7429729 -0.9109052 0.3945428 -0.35517654 1.8301026 -3.3024526 -3.8894863 -0.03626425 0.9013309 -4.871411 3.0303078 1.4084677 -1.883544 0.3937361 5.7105474 1.8269162 -0.19122641 1.982513 -2.9364042 -0.43914077 4.373857 -4.3400273 1.1881202 -4.083891 0.6993992 -6.5281115 -2.8600628 1.5444533 -4.5594125 1.4865757 1.6276716 -0.23424666 1.4931163 -1.4807353 0.475896 1.9627769 3.4271758 6.83351 4.5814295 0.04999718 0.38497096 0.46670502 -1.4403288 -1.7166164 -5.0326715 -1.3419324 -0.66130996 0.48397112 3.3302124 -3.1289244 1.3099527 0.24663027 3.6111488 0.0150322765 4.287394 -0.8250677 4.427573 -2.550867 0.75781125 -3.3251169 1.642121 -0.89200646 4.333358 3.7868116	5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate is an oxo carboxylic acid anion that is the conjugate base of 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinic acid. It is a conjugate base of a 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinic acid.
5460624	0.4685445 1.0565901 -0.35275543 -0.0010472983 -1.8165329 0.1992404 0.8586563 0.4104528 -0.39701274 1.1486725 1.6250093 -0.92380816 0.6981119 -0.3966194 0.8030573 -1.4113464 -0.8096564 -0.78692955 -1.5599252 1.1085763 -1.3936994 -0.1946762 -1.4014393 -0.44834396 -1.6851833 0.5200603 -0.8095413 0.2985962 -0.08475202 -1.8559754 -1.3321764 -0.06957132 0.87197137 0.9717866 1.1425083 -0.48634893 -0.42481187 -0.03264761 1.6316628 0.46285483 -1.2103395 -0.53504044 0.12406094 0.15498015 -0.47688708 0.6430352 1.1072973 -1.21456 -1.8446409 -0.8719326 1.5099127 -0.7482307 0.6026764 0.81259143 1.3021046 0.78416044 -0.35594678 -0.7634336 -0.36515835 0.103040606 0.23693244 -0.5255183 0.016392596 0.47054052 -0.5691227 0.9228958 0.8221364 0.21584316 -0.35061002 -0.8170572 -0.08116083 0.7343042 -1.2878039 -0.63689375 -0.937893 -0.17380139 -0.9479989 0.25908118 -0.15776262 0.64691865 -0.84940255 -0.8495698 -0.67069894 0.7418725 -0.147323 -0.568412 0.4095845 0.18191123 1.0638776 -0.12646934 -0.20767355 -0.5302366 -0.33846697 -0.4771094 -0.39026713 -0.011594206 1.5344765 -1.096384 -0.23678362 0.31336313 1.1961032 -0.22812045 -0.45015764 -0.34779912 0.1745348 -0.3170151 0.710306 0.040590815 -0.08652334 0.75240386 -0.5353487 0.68720084 0.13812225 -0.010767734 0.42415816 1.0043144 0.04011357 -1.1340182 0.73754144 0.43113852 0.06860468 -0.83713424 -1.3109039 0.39992154 -0.7616509 -0.47904173 0.46363145 1.2193226 0.5010301 0.1466681 0.7439243 -0.93860626 -0.66813505 -0.093520164 0.4894706 -0.010793619 1.0281072 -0.81304413 0.9876708 -0.4316613 0.34008646 1.6609142 0.64308274 0.8332376 1.670845 -0.67669296 -1.0336025 1.6948076 0.44219318 0.12111468 0.6023917 -0.09567433 -0.39862862 -0.1025334 -0.395095 0.8080305 0.66292316 0.49203402 -0.43800354 -0.12471253 -0.034031995 0.50477564 -0.2549397 1.0561754 0.43919683 -2.5212379 2.212069 0.9464294 -0.5939585 0.8154159 -0.2870785 -0.27267036 0.20042753 0.33841717 0.67761123 -0.62790805 0.5926184 0.24010846 1.1105517 -0.61659867 -0.109790795 0.061023477 -0.7565673 -1.0727453 -0.34990007 0.43386722 -1.3626357 0.54351866 0.71309197 0.508104 1.5111502 1.9404129 0.008197639 -0.054019004 -0.608376 0.03996063 0.88602775 -0.31127065 0.8035106 -0.39668182 -0.12648107 -0.49164635 1.3244711 1.2516218 0.4669399 -0.4608429 -0.024693087 -0.20895629 0.62766945 0.68316346 -0.4026947 1.23363 0.85176456 0.07678528 1.7506379 -0.1497216 -0.5789028 1.33373 0.71941984 1.6622319 1.3851893 -1.7010709 0.20477018 0.4273628 -1.8569474 -0.43321812 0.24189869 -1.3728272 -0.12477031 0.11895974 0.43559298 1.5776254 0.19923514 0.23091316 0.51154834 0.0040331557 -0.4552102 0.50931823 0.79922634 -0.1362965 0.8535379 -1.9105233 -0.95881325 0.6365876 -0.5898849 -0.25314033 0.81307113 0.13322121 -0.8493112 -0.17199516 0.2963143 -0.35486937 1.3853667 1.5244378 0.12576526 0.85536766 0.17382707 -1.1865456 0.18837012 -0.6937065 -0.16135582 0.14316809 -0.98510045 0.11962311 0.12598372 -0.55882716 0.21060577 -0.061580375 1.5543623 0.20184408 -1.0578138 0.8936646 0.9977727 0.9500289 1.2336088 -0.7870933 1.4484272 0.4426347 -0.1543 -0.6590003 0.57042664 -1.2561032 -1.1202366 0.6844914 1.724674 -1.1706285 -0.5301684 0.47014815 -0.30426952 0.8219463 1.6828266 -0.3301608 0.21127756 -0.57677853 1.0650699 -0.3325054 0.16386083 0.83845484 0.8239172 -0.58192325	Hydrogenborate is a borate ion. It is a conjugate base of a dihydrogenborate. It is a conjugate acid of a borate.
25202330	-1.0110314 1.5706761 0.56604254 -2.2247472 1.7409 -2.9599533 -3.3458512 2.2261379 -2.871509 1.891049 2.8623188 -3.2051425 2.1916208 3.684388 2.7195978 -0.710356 0.37916026 1.2775598 -3.761501 1.5759733 -2.9236336 -2.1888928 -1.6930473 -4.876437 0.35116035 1.2552146 -0.20849761 4.0907845 -2.3020885 -1.3294145 -0.090253726 -2.08584 1.0167564 0.5692317 0.1407301 1.8434602 1.4226248 1.5871058 -0.7884923 0.11477959 -1.9113362 -1.2158386 1.2769719 -2.0354133 -0.6099472 -1.4228152 4.1825705 -1.2595787 -0.5146711 3.0028877 3.0900428 0.5370053 1.9092412 1.2167354 -0.47987187 -0.7371795 -1.7271085 -1.6395878 -1.6810329 0.31171465 -1.9951755 -0.9704269 -0.010794377 1.3796757 1.2964768 0.92726547 -1.1311959 -1.5460268 -0.34025973 1.770533 0.39741558 0.8306638 -0.65988857 1.1801226 -1.277919 -1.531433 -1.5340877 2.4784694 2.7182803 3.2156818 0.57563627 -0.82790065 0.8689396 -0.39239925 -0.9703665 -1.7609904 1.5498288 -1.1465714 4.144601 0.34573317 0.012872681 -2.6014955 0.37596902 -0.5752738 0.9249878 0.88409525 -0.16556798 0.5639458 -2.916038 0.0457377 0.6189658 -1.3508816 -3.4359581 -1.8867196 1.7068145 1.014755 0.19246572 -1.7114279 1.5117197 0.4236509 -1.3898194 -2.7601576 -2.572148 -0.36825648 3.8329926 -2.1099236 3.1331286 -0.44499642 0.6193464 2.6732602 1.6987336 0.28353032 -2.8147743 -0.47552836 3.6573637 -4.3814373 1.818625 3.377105 0.6816581 0.6496099 3.1533134 0.37292016 -3.1407511 0.3910874 2.710029 1.9140472 -0.98539555 -1.5453243 2.97755 0.8680994 -2.276795 0.39881635 0.5856208 1.8009212 4.2609224 -4.9377804 0.049448133 0.8369207 -4.1013503 2.132916 3.8123403 -2.2313516 -6.2165046 0.42818838 -1.178669 0.7867142 2.838766 0.7657701 0.7760795 -2.2609444 -1.00051 0.3535202 -0.9122678 -2.913765 3.7333798 -0.46888608 4.0771074 2.2586594 -1.2937008 -1.6092792 0.19719678 1.0864089 2.3973737 -0.25882125 0.74862903 -1.9475086 2.7124925 0.1609628 -4.797259 -2.2482862 4.101096 -0.6411321 -2.957191 -1.3743731 2.5875034 -0.45250207 -2.56812 1.0470458 -0.06576426 1.474191 3.3529387 0.946871 -1.3248699 -0.108818054 -2.6705623 -0.3137022 0.8890408 0.147948 0.74837655 -0.5077471 -0.28136188 -4.8008356 2.0831852 1.6538066 -0.9273598 -1.1517382 -0.5553664 0.39328137 3.076141 1.7545544 -1.1998838 2.8398244 1.2927332 -1.0245008 0.9606153 0.1940032 -2.3128028 1.5818129 0.90190876 -2.4860508 1.6078876 -4.20918 -3.6087384 -0.36147106 -4.4488707 0.24735714 2.5582035 -0.51313746 -0.5151925 -0.650718 0.15622655 3.7071683 0.7458268 -1.0360289 -0.12929684 -0.6411382 -0.1423553 0.53554463 0.9762382 0.8731948 0.5169502 -1.3242522 -0.20584002 -0.37508196 1.198096 -1.5090464 0.5577707 0.19120045 -2.3353345 2.0399983 0.7692197 3.7347744 1.9890413 1.0027548 -2.2387645 -1.6427373 1.6505182 -3.77053 -0.26353034 -2.3005862 0.5120409 -0.8176107 -2.7865283 -0.169202 -2.745338 -0.13134176 -0.2528025 0.2297692 1.8616999 2.5004714 1.1299428 -1.4046724 -0.55896837 3.8776405 5.2534547 -2.7292986 1.7364681 2.4538083 -0.055479527 0.2829772 -2.9581878 -4.734918 -3.8003035 2.669662 4.277881 -1.7273641 2.022038 0.086075775 3.3809857 0.6690814 2.0154235 0.966324 3.177817 -2.6075048 0.22593676 -2.496659 0.5950803 -0.8678933 1.6998838 1.3593324	N-methyltyraminium is the conjugate acid of N-methyltyramine; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-methyltyramine.
25203530	3.2323873 8.901417 3.1498685 -1.089832 0.021247283 -13.96132 1.3286808 3.552687 6.8663745 3.6832807 3.5785031 -3.8802722 -6.6298227 5.976276 1.6306953 -2.5577147 2.2988963 -3.2663357 -13.524518 7.064014 -8.0319 -10.221247 -8.102427 -2.4472463 -8.514094 2.4241965 1.0523397 3.4864287 -0.5303778 -3.4570527 -1.5064884 -1.0366603 1.51924 5.131133 11.650855 1.1053929 0.36054224 6.0251393 -0.45930958 0.5426519 -9.073011 1.031127 -2.7297242 -2.5274782 -4.1460247 3.3048358 2.4447427 1.2463899 -3.159689 6.4895453 9.899835 -2.713908 7.5212593 1.1418763 10.807356 -1.2194817 -1.7135255 2.518854 -6.4283743 -2.754883 5.3398147 -5.2431407 1.4005575 4.320692 -1.0896746 1.8206977 2.7179537 2.284115 0.73955274 -5.303827 0.7182926 3.7744434 -7.8860073 1.9746569 0.05354043 -1.9904189 -11.26767 5.0959926 0.72172475 1.018147 -3.340155 -7.6642027 -3.3027298 -1.248731 0.3003199 -0.6360331 8.584849 3.5930054 5.2235575 -0.5886351 -1.0977273 -1.1568049 0.16401188 -0.569944 -3.7401617 0.22789001 10.043484 0.42130035 2.6615052 -1.7082379 7.361945 2.0608134 -7.9764953 -1.8136972 1.5001099 -1.2510046 -0.19646981 -0.4824314 4.542928 3.6397383 -7.9830313 0.41244262 1.8978107 0.6692426 10.38701 -2.07278 -1.5941654 -0.72787666 7.308123 3.1732702 8.808528 -0.35002697 -13.0306015 -0.8478273 2.6734154 -10.258675 9.630492 7.0491095 -5.0927467 6.3711925 1.4593849 2.7706208 -6.8662786 7.2683234 12.632699 2.9575703 8.395686 -3.6345644 9.240624 6.8891687 -1.4259509 0.27785054 0.40859103 2.9716408 12.643234 -4.9528313 -2.0039542 10.997478 -6.4010563 1.591212 7.749589 3.2288973 -8.744457 -2.3342144 1.0616391 4.1730905 11.543141 6.8336563 9.904909 -2.4984612 -7.8782253 4.106886 -6.9456477 -0.76325226 2.9369373 -4.7415915 14.372104 2.6203816 -9.887677 -0.4925252 7.1132927 8.980049 4.921481 -2.3525848 -0.8351244 -0.76816934 7.5077972 6.0345206 4.856672 -0.17279142 -5.9703207 2.2393985 -5.900697 -2.0830548 -0.6020793 -3.6486642 3.5847611 -3.9570098 2.1354692 -0.79421353 3.488283 7.0321603 2.971831 2.4961882 -3.4650872 2.735683 2.8837607 0.18323958 -4.0841455 -0.37117374 -3.5987368 -2.4600103 5.732635 8.616239 4.573161 3.1300664 -0.46071166 2.7040281 5.2775936 8.6517315 0.75269157 -1.1943976 -4.932832 0.036683507 -4.01228 1.6424302 -0.46328616 2.2533877 6.6603785 -1.7375503 -3.3342488 -4.405674 -1.0554186 5.433941 -1.5745215 -9.054129 -2.7212815 -0.17250864 1.4912678 -0.659225 -0.34605113 4.2177367 0.8332021 2.131006 -0.94177866 -1.1635618 8.53501 -3.671481 -3.698956 -2.5666301 -0.1311848 -0.29453927 -0.9867982 -2.5241258 8.4433975 0.6899465 -1.2554064 -1.0080086 1.6429785 -2.4763699 2.0625799 0.17348725 -1.8999913 2.8748524 3.692561 5.5820885 -1.2515655 -8.833083 -2.2128758 2.6188345 -2.6881433 -1.0503558 2.757578 -0.823141 3.4362786 -2.0906405 1.7976742 0.79266536 4.0813565 -1.6377518 0.37991536 3.8428936 3.9434533 -3.467573 9.967101 7.534229 0.66377795 -8.885328 2.6656122 4.2016444 5.219417 -5.6312966 -3.6654806 -1.3485636 5.3852563 -6.515077 -0.7055168 -5.222166 2.5554156 0.548832 3.5573416 -1.9715443 7.9422364 -2.1682122 1.8740276 -6.541072 -3.9758925 0.86289996 5.758824 3.1800447	1D-myo-inositol 1,4-bisphosphate(4-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1D-myo-inositol 1,4-bisphosphate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 1,4-bisphosphate.
124202349	2.481249 12.2204075 0.8965067 -12.598105 -2.3030865 -14.349017 -5.0952935 7.851237 -12.192034 7.49041 12.186195 -14.18281 4.59625 -1.7866842 -0.19593155 -8.965351 2.464153 3.5285468 -20.000225 8.451812 -10.492054 -11.132842 -4.7093835 -17.416842 -7.590717 9.414033 9.313989 13.025827 -9.953416 -14.502049 -2.172045 -8.123744 -1.7666527 13.479925 13.185758 13.0005665 -2.265764 13.615797 0.06784658 14.542573 -3.294626 -6.786039 -1.1226478 -0.35669369 -18.006256 3.884764 -1.0278264 4.364489 -6.3975987 9.242328 12.328297 7.915019 6.191638 10.448169 6.919985 -4.713268 3.6503623 2.5997045 1.3773351 -8.361865 -0.80489314 -14.481217 7.3563056 16.121262 -2.860763 4.203247 6.89218 1.358434 3.3081884 -4.693414 7.5697565 6.5792503 -11.61727 2.68436 -6.2338734 1.918966 -8.507046 5.906358 2.8522303 7.8260655 -12.458998 -4.817474 0.57530516 14.082113 6.5091524 -6.5415335 -1.5328007 5.4406323 14.476036 -4.750661 1.6423529 3.8380225 5.9321437 4.3952274 -0.9193666 3.3285174 0.017914891 -2.2937536 -3.819452 4.613061 8.135502 4.351636 -9.907557 -7.361485 -6.1192174 1.6898994 -6.208174 4.2699523 1.3308748 11.144022 -9.245301 -4.0555563 -16.513294 -4.222175 -1.1843394 -1.8284174 -4.8791866 10.967923 6.7688475 14.959017 12.184451 1.4565285 -4.467053 -0.014169365 8.374164 -18.382627 16.636417 19.311995 -6.666427 8.320684 17.775396 -2.608678 -8.932465 7.7090373 13.304822 -8.207297 -1.522907 0.92270744 25.338655 1.4808017 -3.9066997 -1.1201043 5.6423497 12.938992 17.993275 -23.772423 -6.118669 12.708118 -11.502365 0.77673435 1.6276302 -3.4689584 -14.710608 6.340561 -0.7993259 0.6074259 8.123635 14.140045 18.826962 -5.1073427 -19.24838 6.835518 -3.5453546 -11.180781 8.897608 -6.5599575 15.227514 11.506789 -7.306475 6.1143827 -2.9778645 13.076376 1.8102682 2.141216 -3.3510642 0.29780847 24.844578 12.07876 -14.668159 -17.72395 7.7649503 -1.8382455 -13.398137 4.365707 12.7554 8.46793 -8.114624 -1.6026791 8.011236 11.512659 10.561566 17.57083 2.2114246 -8.561572 -0.05336945 6.6759114 8.662152 6.8840747 7.4109054 -2.061337 -5.847039 -0.6446694 4.174965 4.578528 2.0911784 -7.284904 4.488478 -2.4491153 8.703278 1.3565029 1.6679176 4.184961 6.953223 -8.215393 7.4969606 0.46070436 -9.696367 -6.076557 11.868641 -3.3617022 -3.1148891 12.894239 -8.194142 8.763935 -24.218634 4.7321715 -9.810591 4.821455 -11.313823 10.893999 3.3612666 5.044555 -8.290934 -8.810592 6.3465567 -0.65417874 11.8783245 -3.361742 -8.87722 -7.009911 0.50003684 -1.7303237 1.0364091 -5.6658425 5.394806 -0.09948857 -3.2668967 -4.119409 -10.05506 10.190818 16.068205 5.1862707 -1.5413154 6.8652773 -1.2269534 -5.6573157 17.379337 -6.096115 -6.8404264 -5.099226 6.325159 -13.032145 -4.177701 -4.6579056 4.1611614 4.4012694 13.2234 -0.80478823 14.900663 -7.935638 -6.152464 -1.1717037 3.8316243 6.905986 8.930243 10.737121 -4.042826 0.15661204 3.1739304 -6.011621 -12.664631 6.2088537 -1.197243 3.1844394 14.874953 4.8955703 -0.1282419 0.23144282 12.814746 4.550207 17.472029 -0.5396186 10.572364 -6.0547404 -0.08173619 -10.847796 2.9985461 3.2414014 9.698329 5.9326353	11,12-dihydro-(12R)-hydroxyleukotriene C4 is a leukotriene that is (5S,7E,9E,12R,14Z)-5,12-dihydroxyicosa-7,9,14-trienoic acid to which a glutathionyl group is attached at position 6 via a sulfide linkage. It is a glutathione derivative, a leukotriene, an organic sulfide, a tricarboxylic acid and a secondary alcohol. It derives from a leukotriene C4. It is a conjugate acid of an 11,12-dihydro-(12R)-hydroxyleukotriene C4(2-).
25243968	9.54541 9.443564 -0.17954704 -3.055424 -1.8113577 -3.5187635 -2.805255 5.2805767 0.332692 9.635591 12.268768 -7.9031186 -1.323484 10.060117 1.9611839 -4.545941 10.547476 -0.5747043 -10.00304 2.3263216 -6.2609925 -10.227772 -10.008858 -2.0572145 -9.74997 3.3939347 -0.6790691 15.343604 -3.1933255 -6.4700217 -1.003229 0.7180074 -1.4906083 4.7470465 12.790257 0.15885803 0.019037448 5.8249736 -3.810158 -0.7859539 -5.7992363 0.9755952 8.015261 -7.6553555 -6.425996 1.2231495 3.371907 -2.230701 -2.998635 -0.029032178 10.638024 -5.8469114 6.6364174 4.6004806 6.099017 4.0899653 -1.5070803 2.482948 -5.351789 -2.9652061 7.9224524 -6.677282 -1.1705751 11.983978 -0.61130166 -0.23118001 3.972108 1.4693949 7.003983 -4.2686267 -1.3783381 3.6688323 -10.60188 -0.86103153 3.1945946 -2.1584225 -5.249996 8.192456 4.4831686 1.4657257 -4.3666744 -4.0134425 -3.2246602 4.366295 1.2017726 -2.1575084 6.4239445 -2.1301706 11.992154 -3.814924 1.4189485 1.4677211 0.23591048 0.74074227 -5.2211084 5.0291343 5.886141 0.5733529 0.94570684 -0.6706447 6.4033184 -5.481242 -7.8449144 -0.7291266 -1.6685038 3.1789362 -4.190383 -8.294302 2.443551 11.129561 -9.02196 2.18912 -2.1201742 -0.13080184 7.7065682 -2.2286668 -1.9858967 -5.9406977 7.5535493 8.404621 7.6906185 2.6031857 -7.333845 0.1496138 6.8536134 -14.062506 11.19126 5.704525 0.0900383 10.784927 3.1834965 -0.42024538 -11.87006 4.5640287 10.592744 2.8233716 7.8609633 3.9517639 13.682851 8.017129 -4.2157984 -1.7597424 -1.035211 8.246184 5.182336 -11.7042265 -3.1390457 10.591608 -8.253234 1.3595991 -3.5673153 1.3959482 -12.768712 0.79997367 5.0570793 -0.7396367 6.529639 11.454866 10.305784 -5.533163 -6.088762 5.030714 -8.80887 -6.15391 -4.9726706 -2.5508907 7.3011184 4.1929703 -8.290193 -1.8484067 2.7181783 9.195043 0.3825076 -0.99227995 -5.197255 -5.747108 4.6568656 7.313466 3.14622 -0.4975297 -2.895818 4.3328953 -6.549628 -2.2884426 6.0082884 -0.9802622 -3.5247955 0.44124198 2.6804004 1.8925818 6.1187506 11.4988365 4.7981167 -5.089854 -2.3338017 1.0668784 7.9006143 -2.1562726 -1.7919947 3.2777278 -3.1648808 -1.427161 7.81788 10.9486065 3.0352244 2.5616167 3.277085 -0.2531541 5.0790167 7.6781135 -1.939595 -0.49393016 -4.335256 -6.946546 1.4868985 -1.051052 1.7139914 -2.6890872 8.0806055 3.349044 2.5518146 -1.3846161 -6.170082 1.6565036 -5.6410017 -6.9391484 -3.1941535 -0.2467851 -1.1592438 3.9959652 -2.3759243 2.7893453 1.5155886 -5.3884554 2.2921426 1.7747315 8.341156 -5.260361 -1.6315053 -10.146721 -1.0008173 1.0451764 -3.3635259 -3.2919207 -1.333212 -0.53540796 0.062319417 5.117075 -0.4144954 -1.0012183 2.6221387 2.1146424 -0.25047135 0.6410912 1.5333265 7.378153 5.269779 -8.354391 -0.24795718 -2.9828298 -5.275732 -1.1055076 -3.7815058 -2.8806393 -1.0518278 -2.4719565 1.56556 -0.7483175 5.810983 -3.3998744 -2.5951824 1.9050449 3.6338801 3.0627837 6.7505016 2.3624578 -0.50479746 -3.928399 -0.7298771 -2.9542108 -6.6482153 -4.4856925 -7.7076535 -1.6791 2.3322792 -7.215029 -6.6257443 -3.6943479 8.373187 3.062511 7.0662584 0.7460101 9.335367 3.4044468 -1.0813847 -9.676441 -1.6301149 1.5077364 1.9983332 8.614546	5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-) is an organophosphate oxoanion that is a trianion resulting from the removal of all three protons from the diphosphate group of 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate. The major species at pH 7.3. It is a conjugate base of a 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate.
91972190	13.742794 63.006237 27.104353 -37.175644 2.076151 -99.97714 -7.47323 31.30463 19.806976 27.960335 31.231232 -50.387875 -32.806618 8.907926 4.156868 -26.621878 12.004817 -1.872112 -124.219955 47.51288 -59.432537 -79.68608 -45.403393 -69.58305 -48.84174 40.034943 14.970192 60.270103 -22.760181 -47.468937 11.428423 -39.085907 -3.4045975 56.762577 91.93693 24.529348 -31.332886 96.93143 -11.067812 30.370235 -61.56257 -13.307509 -5.608748 -14.950892 -57.544277 -1.8375658 -10.263591 34.2615 -18.74153 92.357796 70.12134 1.351304 58.834423 28.550291 72.46296 -23.55036 1.9738698 29.882078 -23.248558 -22.05924 16.789478 -74.373085 13.883897 83.34174 5.798424 1.7529159 25.719389 5.672601 21.036633 -32.3887 -2.4156919 15.961223 -64.06987 38.808628 -10.441224 -12.933657 -68.67926 65.241165 4.825773 24.068394 -66.373116 -42.784233 -14.501604 30.828787 30.580755 -19.398859 55.170864 32.929855 84.67229 -30.100285 6.2950106 18.622862 14.7134695 5.489978 -11.748397 -4.7163324 48.006256 0.1311451 21.070148 12.188278 63.826496 16.698097 -70.85118 -16.009956 -8.807485 26.545187 -1.6795943 5.3975415 19.51979 61.990154 -52.275345 29.32535 -20.329266 -5.916075 70.200165 -26.123985 -27.591557 26.584398 69.33619 54.517826 79.84787 23.76708 -88.71524 -18.10242 40.4932 -124.84839 89.53443 85.21193 -35.287758 54.60353 49.553997 -7.8508453 -70.59445 78.1931 110.92409 2.4991732 41.054264 0.015577752 114.169136 44.47617 -48.615383 -1.4946258 6.4400387 41.468304 124.270386 -95.50217 -34.895195 105.10433 -67.00074 14.092952 42.85399 23.649332 -70.13098 13.542712 -14.541466 42.383484 97.873505 87.10748 122.443665 -19.644962 -101.53714 12.024468 -60.3024 -33.577457 46.102776 -17.15589 128.16716 53.573814 -68.617615 30.636856 48.179058 78.35823 26.325382 -10.371533 -24.259195 0.5653314 111.52156 73.39934 -47.716904 -60.92897 -30.09887 10.455673 -61.294155 9.745475 34.128742 5.9473996 0.8011794 -16.960308 44.47577 36.404263 38.016262 83.3335 2.0163188 21.22355 -5.6593165 28.064213 25.461777 30.315489 18.34973 10.123099 -36.251133 -10.285893 43.236683 71.04974 37.19223 -26.745216 2.727881 1.8330126 9.954788 45.814507 -1.9240465 -17.839336 -12.035072 -42.252163 -19.641083 22.533773 -36.881523 -7.4435406 62.70505 -28.14972 -21.920025 16.020605 -25.380611 61.170536 -96.42721 -33.459736 -51.067093 19.308102 -18.056547 44.11127 4.223183 28.411192 -11.929547 -20.779749 10.042399 0.83197576 93.364525 -3.6008458 -66.929695 -25.878902 -4.624797 -14.878535 9.8910885 -23.250496 62.230537 13.030941 7.2622128 -30.164345 -24.418669 16.774939 44.460083 10.094123 -24.67081 26.858482 25.427895 21.501091 26.968742 -84.34076 -42.06858 0.87002116 -15.409719 -42.48601 16.530985 -22.907904 40.751144 -17.676376 21.639265 -9.584293 66.29061 -27.60473 -10.956116 -3.4035456 10.967689 4.7465653 72.039406 92.81607 -19.125685 -55.708824 47.01891 8.214468 -10.827845 -19.422577 -13.313884 -3.7958379 70.9692 -18.599783 -15.311871 -24.68313 58.88101 20.012783 58.626118 -15.883362 94.63371 -19.01173 25.047632 -93.58976 0.37004837 -15.30322 49.514908 44.736256	Galactosyl-glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A It is a conjugate base of a galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A.
11953806	2.4956865 7.8614516 -2.4655101 -1.416026 -4.3827314 -8.198046 -8.1985 -0.94956684 0.59664464 4.930927 4.771558 -4.07452 1.0007355 8.516183 2.7649083 0.9115648 6.697111 0.38084453 -8.67968 5.4661727 -1.007329 -3.5897398 -5.589485 -3.7529984 -4.6697893 -0.7339128 1.062077 8.673818 -1.1333233 -5.0663857 0.01330232 -1.7428269 0.0065659657 5.5095468 7.008009 -0.9818085 0.28383002 4.621124 -0.29534906 -2.3513644 -4.029227 5.025936 5.8340015 -2.389996 -1.9397088 -5.4977064 2.3662424 -1.0460755 -0.9781272 3.224283 7.1138086 -5.442021 4.7464375 0.80706334 1.242383 0.40740192 -4.268818 0.14877567 -4.5886874 -0.47799855 2.724821 -1.5104684 -4.172017 9.752682 -3.4107955 -0.42282164 0.46485132 1.8390424 0.393907 -1.5465068 -2.047141 4.8088346 -4.919176 -0.0051140487 2.0806031 -2.7901459 -8.871761 8.889626 5.5665693 7.772102 0.10703164 -2.8929489 0.68841374 7.3423486 -1.0133388 -4.7870493 3.870439 -4.073182 9.724574 -4.458955 -0.7004087 -2.1951797 -0.5650382 1.3997377 -3.0835679 3.460674 1.4562026 0.00200852 -4.072913 -4.139639 1.3992195 -7.13304 -8.223716 -0.45080215 5.9847736 2.9840217 -0.3637617 -7.940318 -3.0266855 5.647485 -1.6399825 -0.85759217 -0.67931086 -3.911369 9.534102 -5.9185333 1.0937971 3.46907 4.90097 5.2572694 0.45749313 -0.3303557 -4.4204593 -0.73958516 8.225379 -10.951947 10.210287 4.720207 -1.1622938 5.65634 4.0267076 -0.11030489 -10.400788 5.2509828 11.171407 2.1108499 2.1928873 -1.0268271 5.3994374 8.749958 -2.9048507 0.4127931 0.65046805 2.0279658 8.306565 -4.888619 -4.9342523 6.294334 -5.6384954 2.408602 3.6504128 0.054188117 -11.757668 0.7386686 1.7979299 -1.5749696 5.7668204 4.2900963 6.140528 -6.7561307 -7.738154 1.2551436 -5.681522 -1.4500121 -2.3890421 -3.6500556 13.349257 6.361759 -8.01483 -2.244206 -0.6270851 2.4611082 6.0380974 1.977632 -0.17971312 -1.8349173 2.9611802 7.138175 -1.7997586 3.9256773 0.75784254 1.0069932 -7.56336 -3.373689 2.8679209 -3.9156327 -5.648784 1.5397096 -0.26847953 1.1962817 8.882503 2.8035066 1.4934179 -2.1825898 0.11088815 1.7827113 6.9533715 -1.2673874 2.3074267 3.8517234 4.5602703 -4.409056 2.5139577 4.695543 4.032495 3.1524231 3.295302 -2.797845 4.6042175 5.5061197 1.7415013 3.2866752 0.41416547 -1.7898854 3.6699674 3.8063822 0.799894 -0.21074918 0.09224285 -0.48448843 4.1689754 -9.750709 -2.8956618 0.14787582 -7.0447955 -4.0428424 0.6991409 -3.432879 2.0941129 1.3128114 4.290571 5.1841702 4.60845 -0.9232898 0.4907174 2.2639563 0.76762706 1.1993865 -2.759385 -4.1539936 -1.9923309 -4.9457927 -5.36775 1.4141606 -3.131359 -3.3673587 1.6698188 2.2962532 -3.1517396 -2.3417902 4.4979258 4.800448 -0.9648328 0.06925973 0.67962617 4.0118833 2.2154124 -6.622871 -1.3695642 -1.9536318 -3.2310185 -1.34977 -5.2154384 -0.5926898 -7.87274 -1.5775886 -0.81941473 0.11325979 3.6736982 2.7761967 0.08558826 -3.0433395 -0.07545717 8.529786 7.9042997 -2.9480968 1.6999065 1.6859255 -2.1384287 -3.6826015 -8.231847 -5.187681 -4.122592 3.8044837 1.5943519 -5.5285997 -1.7330092 -1.5733387 5.4317703 0.15486778 2.292536 -1.055336 11.463483 -1.0336615 1.3737369 -8.19368 2.4017181 -1.9127302 1.8829554 5.7678494	Vomilenine is an indole alkaloid that is vinorine bearing a hydroxy substituent at position 21. It is an indole alkaloid and a hemiaminal. It derives from a vinorine.
74546980	1.360984 6.6528335 -1.6563188 -1.5941436 1.7566991 -1.1760708 -10.418925 -0.22426154 -4.9498386 6.2953615 10.758423 -3.9244015 -2.745811 6.705413 -2.5810783 1.7957113 11.624343 -2.2253716 -10.511185 8.631979 -13.982797 -0.50382984 -0.0065985806 -9.430403 -7.3001404 1.4036566 3.7443457 8.767813 1.6816579 -0.78388035 -2.3321824 3.8354836 4.907771 9.665082 0.09648077 2.5910516 11.407993 2.928595 -2.9201 -0.016814586 -8.391622 -0.35794014 0.43663478 -3.5157924 -4.242658 -3.6529222 7.7602134 -6.854634 -1.5457904 0.46475428 8.641609 6.025895 5.7414727 -0.6045129 0.78921837 6.022666 1.9946184 -4.2675953 -5.8203692 -3.033805 6.5751595 -1.3608335 -0.4830975 3.0551424 2.5707207 -0.082837015 4.6255126 0.29368383 6.367135 2.945378 -3.400345 6.7143936 -2.7936394 2.4282627 -4.022655 -4.7961974 -2.1657412 5.7364616 11.995279 1.3636198 4.462682 -4.696667 -1.9926716 2.0809543 6.144012 -7.3580403 1.7517176 1.8223674 15.295608 -1.0200983 -7.123836 -10.957723 2.4484568 2.86614 -1.5251505 3.3040354 5.814781 -4.2590547 -3.4408753 5.14757 6.306589 -3.358848 -1.6027436 -2.5515847 -0.42446417 5.956569 -3.2466202 1.3639146 -0.3209286 10.842372 -6.5951834 -1.65624 -0.42897725 0.4071841 0.107856646 -6.1225553 -6.865025 0.98569393 1.1201576 3.2514744 6.918215 -6.3708477 -8.00833 -4.7042785 3.5654316 -10.5512705 12.830325 9.150083 0.31694978 7.8976483 6.9591413 -4.997962 -14.580919 10.838184 9.680471 6.761855 1.5211197 -3.8940277 4.271353 3.6598892 -2.3646646 0.54168737 5.478009 12.060687 9.901845 -16.269 -5.464007 9.976266 -6.4163575 5.1634336 1.4785514 -5.1485424 -3.7259393 5.9809747 -3.2711272 -2.6813152 8.301205 7.003463 3.784064 -4.934197 -3.4839933 -2.4285066 -7.6608257 -0.87419635 -2.0512934 -6.580109 13.740144 2.613174 -6.5207715 -4.859236 -4.3458953 -1.3332735 11.200329 -2.0639699 8.497881 -8.070312 8.831245 3.6312327 -5.95002 3.5601087 11.224853 2.579739 -4.0959153 -1.8076699 9.788626 0.74640083 -6.844639 2.4342978 3.7195685 5.560426 12.263562 4.8224444 2.5960505 -8.796595 -3.2879958 -0.096886806 3.8967006 -1.7957852 -1.9373438 6.636827 2.4321356 -0.64007765 2.1953163 5.8221774 -1.8072023 2.3990123 -5.182949 -1.8682024 2.6651618 6.429345 -3.9355505 4.43643 2.2146993 3.2084723 11.378233 5.4609094 -6.3863134 1.6929866 -7.0383077 0.30594447 9.710022 -6.4695463 -8.925003 -7.9312162 -8.723675 -3.7638717 2.7849467 0.39989057 1.1518505 -0.25239033 1.4082896 14.1464815 1.8400247 -4.816707 0.060487386 7.0916348 -1.6453738 5.412457 2.4258711 -2.1674752 2.6248584 -1.4002248 -2.8384535 6.751482 -1.1606214 -1.6770364 8.459932 5.381567 -9.1352215 2.5333462 5.093828 10.603641 12.940079 -0.28327733 -12.314655 2.738786 5.241729 -11.643746 2.2414408 -5.2821655 -4.1839433 0.33729646 -5.077694 -0.3583629 -6.806516 -6.018215 0.58141285 -0.434285 6.2242255 2.0914514 3.734347 -0.8160975 6.6138344 5.47993 19.77487 -7.135425 -0.82783246 -0.7554413 -3.2837908 -3.41537 -11.905712 -4.2503123 -13.524438 4.5192695 7.7433147 -3.6614397 -3.839061 -8.841421 3.4755907 3.2946746 8.124827 2.7943935 10.554035 -2.748856 4.902937 -12.332154 1.0409399 8.775406 3.508691 7.1350474	Flecainide(1+) is an organic cation obtained by protonation of the piperidine nitrogen of flecainide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a flecainide.
86290105	0.54906595 4.3562775 -2.5213494 -3.4565678 -1.053193 -2.374037 -3.3561227 2.8064234 -2.5661619 3.1618328 4.1691604 -5.2649436 1.8934295 5.0952005 1.4909474 -3.3923867 2.9619703 -0.9337579 -8.0973015 4.0980325 -1.8474445 -3.483269 -0.959319 -5.2680645 -0.9842423 1.039895 0.3243543 6.0924425 -1.6084336 -6.825287 0.09429252 -0.11849609 0.35978657 6.0557985 1.3953986 5.0527444 -0.31995264 6.5862494 -0.5566255 1.8145908 -1.5581297 2.6634727 1.9117432 -4.530159 -2.5806227 0.04205942 3.9219055 -2.6284962 -0.13343422 3.2040565 4.870222 -1.9995296 1.8721317 3.4154754 0.9146197 -0.6849344 0.34080973 -4.049325 -2.1962948 -0.9724653 -1.6441232 -1.1646245 0.75851095 3.1967895 -3.4493084 2.1234457 0.14425695 0.38241616 0.2361525 1.6766135 1.2266723 2.3448038 -3.8973331 -0.19303949 -2.3672702 -0.99736166 -3.445446 2.3672607 5.442351 5.1108594 -0.9404439 -2.5544784 0.7614148 1.3171132 0.2498418 -1.8277847 0.6039467 1.3198736 5.2379465 -1.5611778 -2.4358034 0.5945517 0.47580564 2.1830704 -0.6423404 2.4548044 1.5822 -0.683902 -0.9252479 0.36992273 -0.82762134 -4.7652364 -4.0015454 -1.7886724 -0.013019085 0.45231998 0.22333844 -4.988386 0.24101628 3.6374743 -2.5030613 -1.4000902 -5.7556763 -2.6237 2.812462 -1.3199685 3.5116527 3.9411535 -1.5847582 3.9757488 2.0549428 0.45548582 -3.0725458 -2.1100445 3.501886 -7.676823 6.7966447 2.6860187 0.18025348 3.8850746 6.682524 -0.31251794 -7.500273 4.3917184 5.0071206 2.3774772 0.3127613 -0.30572015 6.358427 4.2821574 -3.3171895 0.2592755 -4.188956 0.7155283 6.7345867 -7.578086 -1.5958781 3.8867292 -3.5606937 1.8208754 3.2620826 -2.6231165 -7.3584485 1.4324389 -0.9012344 -0.66659904 4.404071 1.910392 3.1933045 -4.6317134 -4.834736 -0.74442816 -5.231651 -2.2441344 3.0744174 -2.952576 7.5306134 6.86109 -4.299868 1.3897043 2.2328143 1.2630419 5.04709 0.84961855 0.84907144 -3.4671333 6.794928 4.948648 -4.806668 -2.3622737 4.871884 0.2315655 -4.4490376 0.42532885 1.8954742 0.8328788 -5.8046465 4.364233 -1.4011129 0.8694741 4.391789 1.6555885 -0.012114942 -1.7364359 -1.705759 -2.4472601 1.0167663 0.080373794 0.43351787 0.29485574 -2.6254263 -3.9260373 0.2691025 3.116846 0.07219277 -0.52172476 1.4884045 0.036982477 3.054306 3.897407 -1.3337209 4.0489125 2.8833692 0.5334886 3.7482677 0.514798 -3.552187 3.2447453 2.0965707 -1.4557947 0.097326994 -2.1029906 -5.735343 1.1407897 -7.1090145 -0.57826054 4.4635115 0.4505481 -0.24689385 -2.336484 3.6293178 7.188926 -2.5789614 -3.296469 -0.6317977 1.9144236 -0.82315326 -0.021192484 -1.5186319 0.013383996 1.4338672 -0.5247947 -1.4252218 -0.40265226 -1.4644116 -4.0739913 2.436789 0.81607443 -4.3448157 1.3015053 1.2703863 2.3096778 3.1710362 -0.19748399 -2.4721987 -1.0395997 2.2101119 -2.3960614 0.85810214 -4.299991 1.1390133 -2.393176 -2.3063614 0.98903376 -1.7769068 1.0414257 0.19123012 -0.5956073 -0.5197869 1.5420895 -0.3337021 -0.4623369 3.08714 3.092751 6.3745465 -3.772343 -0.28692418 0.87873 0.7094117 -0.92102677 -5.604234 -3.6248214 -2.5897248 2.6880326 2.354973 -1.4369979 4.3891287 0.50955564 2.6398494 0.286829 2.7140903 -0.09116213 5.112349 -3.9897072 0.96827555 -5.4725213 0.9681397 2.5337758 1.8770062 3.793822	Dimethachlor OXA is a monocarboxylic acid that is oxoacetic acid substituted by a (2,6-dimethylphenyl)(2-methoxyethyl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is a monocarboxylic acid, an aromatic amide and an ether.
91857449	-2.0635903 9.764978 5.780763 0.36359084 1.2713976 -25.142185 2.3400419 -0.97888196 15.641001 4.5448327 -1.8791748 -7.103972 -12.080434 10.155642 6.1477695 -2.7250433 6.449723 -9.716505 -30.277178 13.721107 -6.5453324 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.2050831 6.614305 2.370421 -6.76058 2.2157779 -1.1922061 4.4125423 10.64826 21.612854 -0.39330244 -5.8618097 11.708777 2.8381042 -0.13676755 -14.919445 3.7696128 -2.4118617 1.9644971 -3.5888467 1.0260633 -0.81063986 7.9482026 -1.18456 25.397509 8.108898 -3.349309 11.587836 0.17547321 18.086662 0.9401362 -4.9625025 10.897421 -4.1309495 -2.1105664 4.848308 -9.430395 0.48317695 6.732959 -6.5756145 -1.121744 4.0510726 5.620222 -2.3042545 -10.501346 1.3643975 5.9648156 -9.708822 6.0016313 1.5792539 -7.48082 -18.778946 14.542602 -2.4806957 2.27167 -9.036622 -9.181409 -5.766332 2.772937 5.3297067 -1.4109304 12.039173 3.2024045 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096884 2.4569404 -0.7867825 -6.379715 10.572631 4.461856 -0.024191022 -4.386026 10.695211 -0.51425904 -16.574554 -0.29122797 12.221344 5.652648 0.4236824 3.5835023 2.733489 3.9864657 -8.208828 7.665516 6.616148 -3.5655181 17.857899 -11.711646 -5.8087354 5.242925 13.029786 9.221865 12.117587 3.396108 -15.27811 -4.6969213 5.9924464 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.7951472 4.7187843 -12.701146 17.519432 26.729155 5.9754243 7.781163 -3.7089677 16.898214 16.110615 -10.062887 0.96265185 5.6210527 4.1253657 26.930304 -7.1906304 -10.440323 18.550913 -15.252852 3.303131 12.598663 4.562931 -11.5688 4.004005 -0.9239751 8.6198 22.014551 11.481809 22.842836 -5.561387 -20.946596 2.0220385 -9.382183 -0.9644899 7.034372 -2.9003055 34.966324 8.239306 -10.924734 -0.29491085 9.707763 13.290309 9.821802 -3.900061 -3.4079628 2.460656 14.348917 13.402823 -2.9803586 -0.24613519 -13.616086 2.661696 -12.485176 -0.47631437 1.7753136 -5.0790567 5.5634923 -11.128673 3.0854442 -2.3031793 8.164759 6.598734 2.4498444 8.263756 0.9709385 10.112075 1.5765293 1.578974 2.1994357 2.138904 1.7463208 -1.2668688 6.7114873 15.190017 6.910498 -1.4055618 -4.076689 0.34784514 -0.3483615 10.170878 3.3217762 -2.3562272 -10.271431 -4.705947 -6.9560122 9.837888 -2.529979 1.1038871 6.364279 -9.171963 -3.1189177 -3.2493122 0.2429234 11.618442 -4.1640487 -12.765196 -11.955543 2.1107733 6.83987 3.8187392 1.3634405 2.7606924 4.4620795 3.4438949 -3.9811432 0.8201008 14.689735 -0.36644745 -16.004536 -7.360558 -5.672842 -3.7692313 -2.1091952 -1.1593834 11.16553 3.4968178 1.2921618 -8.9001465 -2.4786477 -2.651866 3.6854286 4.1995697 -8.40679 7.1734686 9.670541 11.466148 -0.5014716 -18.401396 -9.218423 4.7924 -9.835398 -7.0151844 3.692604 -0.10233517 2.2739282 -5.3609967 9.6117735 4.870428 10.34072 -1.1075387 0.8502356 1.7847214 0.47953254 0.26128358 18.720427 18.864527 -0.7134428 -8.496692 8.579223 7.490247 2.326954 -4.9503937 1.59944 -0.84839857 11.90812 -10.640168 -7.5221286 -6.212194 14.596338 5.0028586 3.7617488 -6.5184393 21.487717 -1.0365298 5.612374 -16.556736 -2.1216748 -4.9427714 9.609448 4.8768272	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp is a alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp and an alpha-D-Manp-(1->6)-alpha-D-Manp.
58473850	-0.9069723 2.413317 -3.75365 -6.283209 -6.9568 -6.5573893 -1.6135701 2.4023182 -1.1568166 6.2792315 6.1364255 -8.505394 1.6016027 3.89611 2.1712587 -3.7951128 4.966123 -2.7808995 -12.912988 -1.921921 -0.05272162 -8.782455 -4.4167085 -5.5590286 -2.299174 -2.6915057 3.1388125 13.744841 -2.5599241 -6.0593433 -0.6072604 -4.1724973 -1.1040139 3.7872615 7.216249 4.6010437 -2.486368 5.0821605 -0.47218275 1.7036073 1.3629082 0.55866414 0.17509517 -8.063302 -5.4955254 0.015179081 1.0509542 0.24688786 -0.26184282 7.2896776 7.0689487 -3.0121622 4.23986 6.3783903 3.2950323 1.7608174 -3.1538694 -2.4018257 -2.056099 -5.307866 2.5216007 -5.06443 0.23806122 9.132172 -6.6214657 2.2473288 6.726185 3.1614206 1.8298757 2.0605865 3.114223 2.9021223 -10.118794 0.9528229 -1.3037996 -1.9605273 -6.6236987 4.953138 4.608997 3.3629324 -4.6949697 -1.3860235 -3.5469217 6.500033 3.6461005 -3.5244792 1.1141639 -2.125806 6.5960712 -3.6471138 -1.997528 1.6549189 2.8202746 1.380329 -3.144075 3.1958566 3.375697 1.0782824 -1.2236668 -1.9139581 3.604134 -5.346297 -8.019824 -1.847901 0.34424424 1.3184764 -1.9739604 -2.2036772 -0.748247 4.107034 -3.5516481 -0.8997286 -8.077138 -2.7326224 2.2440898 -2.6645467 0.7573971 3.4468498 2.760242 9.909842 3.0434778 1.2510662 2.9094956 1.7023776 1.2121994 -10.142814 8.809111 7.234561 -2.681378 6.0590563 7.318968 -1.125839 -10.646217 5.220114 9.193091 0.60131234 0.42979556 4.477392 15.324915 8.82453 -5.824791 -3.5537 -5.2834544 5.247219 6.1228547 -14.323754 -3.3037577 2.879073 -8.052701 -0.7339765 -2.2271967 -1.0216507 -14.675289 4.2784166 2.1708937 -1.5399519 6.3409925 7.0064926 7.400901 -6.115527 -9.447888 3.1735914 -1.5369338 -8.36492 0.6782638 -3.195498 7.364479 7.6687074 -8.356207 -1.7853127 0.29919967 9.689055 2.8500066 2.8853571 -4.8292284 -3.31676 8.49219 9.298757 -5.2936916 -3.841335 0.73420095 -0.64095515 -9.244187 -1.1901585 4.520442 -0.11792543 -7.6263976 4.841037 0.8813668 2.768457 4.1244106 8.3366375 3.6388505 -1.7647818 0.65759796 0.62828475 9.013289 0.95122045 1.7242573 3.51673 -1.7365918 -3.0853891 2.006549 7.035263 -0.16693884 -1.3286389 5.160013 -3.092239 4.035609 2.4878716 -1.5874257 1.8644964 0.3301961 -6.3724318 3.984402 0.67563224 1.0016679 -0.0044973493 2.660122 1.266589 -0.18015829 3.7828312 -5.045251 3.4055681 -9.388752 2.6453958 -1.0533606 1.3578904 -2.346262 1.497873 4.6842146 3.7277124 -3.9265883 -5.2826986 2.386359 1.464393 1.6843724 -4.721754 -4.5300207 -7.3255997 -1.4627781 3.654133 -1.4033256 -1.1746044 -1.5166326 -1.2890401 -0.73757815 1.7771764 -3.7317939 0.61319613 5.188217 2.159019 -2.6172755 3.2145326 -0.48680407 -0.96289563 3.6261077 -2.1323502 1.2724442 -0.767006 -0.8498524 -9.653389 -3.8015525 -0.035198797 -1.606503 5.955984 3.8315291 3.7559175 3.2269478 -2.483438 -0.920564 -4.447956 0.8220192 8.738773 3.153617 1.1297758 0.0017372817 4.5224643 1.2116883 -2.8283806 -12.349005 4.610883 -3.966908 1.0426068 4.5344896 -3.10147 -1.3781463 1.606017 8.844752 3.6285932 6.697725 0.6256262 7.7533216 -0.83323526 -3.054626 -9.975573 2.7579257 1.3650321 3.3366895 5.239809	(+)-cis-isohumulone is a cyclic ketone that is the naturally occurring (4S,5R) enantiomer of the cis-isomer of isohumolone, produced during the brewing process due to thermal isomerism, which converts humulones to isohumulones via an acyloin-type ring contraction. It has a role as a plant metabolite. It is an enol, an enone, a tertiary alcohol, a cyclic ketone and a tertiary alpha-hydroxy ketone.
72476	-1.942968 12.136298 -2.3009098 -5.080996 -2.8894787 -18.100512 -3.0271506 6.2637186 4.9637446 0.23612519 3.7397318 -11.279243 -3.2799726 5.5794134 -1.3935314 -3.1650321 2.3124878 -2.4407954 -22.582148 10.400022 -9.063666 -12.994441 -6.3580484 -8.797773 -5.99244 1.5147892 2.588017 5.974462 -3.5739574 -12.385087 1.3689791 -4.7465973 3.21812 10.573453 10.787731 5.82007 -1.5351349 7.7969217 -1.2648976 6.155125 -7.3009663 4.172627 -2.0165234 -4.5077324 -9.631291 0.5645275 -0.4396726 5.7176485 -3.950235 9.517377 10.820579 0.8587982 2.8575094 5.8551564 7.9208713 -1.4651448 1.0781134 0.67147225 -3.7670424 -3.7379975 0.3093665 -6.477447 6.778336 7.073688 -9.531788 4.889305 7.2438207 6.573948 -1.1764925 1.1925914 4.1927447 7.214474 -10.367799 -0.3545625 -5.8387012 -3.0687509 -10.810999 5.921906 4.4973683 11.142204 -8.937438 -10.53354 -0.68038076 8.206149 4.1120872 -6.185108 4.2743635 7.5091615 9.324325 -3.1082296 -3.5776076 -3.34016 -1.1008241 6.485267 -1.8588579 3.0967834 4.515415 -1.4115512 -5.545032 -0.2116048 5.003094 -0.46388364 -11.008394 -4.7323675 6.6032467 -5.162386 -1.5205804 1.6986885 -2.9182773 5.4385824 -4.1583366 -4.9445415 -5.0943074 -0.17901692 9.695724 -4.3763742 1.1253698 5.113204 7.9202085 9.223957 5.9321284 -0.99961376 -13.380252 -3.747515 5.9372134 -10.301465 16.311901 12.150659 -3.7100174 5.760698 9.147171 4.202189 -12.7330675 12.011526 19.103317 0.18166462 1.0447705 -0.7165722 17.86103 8.958058 -0.7417634 -4.9555573 1.5843004 6.620045 19.375921 -11.199949 -5.13894 12.453865 -8.645152 -0.23738088 7.3612213 1.0544137 -15.231198 2.31209 0.9341097 2.9575374 16.321493 7.0027947 11.097935 -7.604991 -12.348209 -1.0682069 -9.702093 -5.393849 4.408236 -9.841725 23.838453 5.3858933 -8.578599 -1.5386046 0.96129465 6.2811017 9.325886 -3.2150445 -0.25573522 -1.4710332 15.879617 11.869567 -4.8478665 -5.427245 -0.01841247 -3.5675504 -9.960869 1.5455039 6.7488303 -1.9636395 -2.6884708 -0.8110681 5.3146243 1.2104309 11.680282 6.325033 3.9692326 -2.3331208 -3.4737117 4.4112096 5.334166 1.6388324 -0.57619774 -2.4898858 -5.178535 -4.1434755 3.2918587 8.8939705 2.746135 0.7666509 5.1162987 -1.8443213 6.6175413 6.1852317 7.0413275 1.5196793 -1.5043517 3.2460415 3.5213218 6.688949 -5.2338123 1.7199618 6.2308407 -3.3983974 -1.6237835 -3.2218869 -7.0145564 5.1682415 -12.952428 -4.1462007 -6.052116 0.5280228 -4.5169063 2.123573 0.76273715 7.0799 -4.8365703 -0.18875939 -0.046716757 -0.58268446 8.446814 0.33490154 -4.860657 -4.0260196 1.830674 -3.897036 -5.027067 -0.80263317 6.561411 -4.6549063 1.5567275 -2.2238514 -4.683011 0.43386137 10.846043 5.5125666 -2.0240777 6.279745 -1.2855115 5.3096223 5.1957674 -10.897512 -0.114444494 0.9090803 -0.79758275 -7.4295497 -2.7924502 0.4543289 -0.42889756 -1.1946652 5.354847 3.9537206 6.3859415 -4.6286826 1.5566461 1.1742353 0.8379522 4.7283425 12.752812 6.2575846 0.05363691 -4.4084015 -0.7317907 0.8234392 -3.359955 -3.1388516 0.55392253 2.5297859 10.897556 -5.725024 -3.145236 -0.6863496 7.6578665 0.2766653 8.253649 -6.5062003 15.520795 -8.214214 -1.081802 -12.845554 -1.2681646 -1.4440991 6.035412 6.782298	Polyoxorim is a member of the class of polyoxins that is isolated from the soil organism Streptomyces cacaoi var. asoensis. Polyoxorim exhibits fungicidal properties and may be used on rice, industrial grounds, golf courses and parks. It has a role as an EC 2.4.1.16 (chitin synthase) inhibitor and an antifungal agrochemical. It is a polyoxin and an antibiotic fungicide.
136351787	-1.6933202 5.7515106 -5.43651 -5.774202 -4.45912 -9.575466 -5.384147 4.0185046 2.116143 0.8442859 9.272064 -12.327868 1.2136713 13.895946 6.0107327 -2.1888537 6.3923903 3.235318 -13.634787 2.3536892 -2.2250953 -10.264855 1.0907507 -5.580115 1.8002983 -2.0712175 -0.7175859 9.755177 -4.722699 -6.2621617 -2.999681 -1.168911 4.4989014 4.2093844 0.88869274 6.536849 -2.3504283 1.4018734 0.90863067 -1.2716818 -0.2664054 -1.417955 -1.1998183 -12.103539 4.0974526 -0.98993695 9.54908 -5.322218 0.7311605 4.944819 8.659179 -0.98001283 2.4451468 8.584833 -3.0288255 2.8480425 -9.20212 -7.9959784 -2.1764 -0.48184118 -5.49669 -0.36457545 -6.918094 -2.6266952 -3.0570717 0.12622216 5.228397 8.012406 -6.322026 10.050945 7.089137 -0.86080945 -0.67040646 -2.3404644 -4.119172 -8.876972 -9.235425 13.074194 15.00759 14.237069 0.8422917 -7.4182415 -0.8503858 1.2411376 0.3941738 0.012481548 0.24139728 -3.4094832 12.3273325 -7.0778804 -2.3207583 -5.8609676 -2.8421316 -1.6831758 -1.1634068 4.7887573 5.009857 0.6749041 -7.0360026 2.7121415 -0.27813512 -11.958558 -13.568178 -3.4707258 9.461229 -2.3722744 -0.13633585 -4.043954 1.2861787 -1.9956963 -5.2969527 -4.254817 -2.2894309 -1.1460245 11.423448 -1.9636289 1.1158981 -5.933472 5.4518876 10.569261 7.735445 -3.3595915 -9.198469 -2.88083 10.423372 -7.4604053 8.1828985 6.937065 -2.13325 2.2622895 5.7576036 -0.3854333 -11.356446 -3.6687722 17.276993 9.397604 1.688617 -4.6699524 6.4038167 13.59404 -5.9309015 -2.7091491 -8.438431 5.084098 11.219643 -7.4039826 -5.3476415 1.0228817 -7.2994304 0.16922668 12.334263 -3.4680634 -23.63618 2.7760975 -2.3428295 0.90048414 10.208342 1.3209617 -6.168492 -8.921845 -0.8726397 3.3773365 -3.6684308 -2.077757 10.851696 -8.053863 13.073369 3.7671728 -2.2489789 -7.6680064 -2.2738454 0.5608369 8.279939 -6.1064086 -0.80255395 -3.077707 5.888766 1.6118242 -0.57657635 7.5549903 4.1629963 -3.6243289 -11.884179 -8.054918 -0.0064035654 -5.5882473 -9.277105 10.9161215 -1.2550812 0.15714276 3.6960297 3.779954 2.3610072 1.5310166 -12.403285 -3.00589 7.3398733 -5.8692555 -3.2683842 -1.9574616 0.90164125 -14.597189 2.2997177 4.9907637 -0.3313557 2.568211 -0.3144912 -6.2531047 7.2827272 1.8017316 0.7367747 13.630049 1.9906212 2.7281091 6.139004 -1.6814399 -0.0045305938 6.4375534 0.027603425 -1.9704324 2.0857046 -11.065273 -4.1065855 -1.2645365 -8.180977 -2.6820102 11.701399 -8.869901 2.820747 -11.718685 6.408792 11.274909 6.9521656 -4.2296467 -3.220168 -1.67532 -4.2023954 -0.5132271 6.161097 -4.731873 -0.78063244 -12.248797 -10.855997 1.0282543 2.4285822 -6.7534704 6.6238623 0.97101176 -0.72524375 -1.0024301 4.987038 7.7221475 3.595577 0.7532338 -3.6780665 -1.801029 4.7427 -6.136437 4.3091636 -8.911865 2.67092 -12.111692 -7.955025 5.675136 -8.087734 2.0875878 2.873833 3.5071423 0.052395847 3.7786722 4.6851773 -1.8096892 1.3054659 18.205626 12.235408 -0.13920261 8.28877 5.4468627 1.4551929 -4.6182313 -13.804523 -10.168776 -7.7720556 8.022469 10.329731 -9.9971485 2.0775144 0.36688572 10.973814 3.7372634 -0.11896172 3.059859 9.021162 -2.8195877 4.514723 -8.395594 7.2745714 -0.6122587 4.146504 9.051416	3,3'-biflaviolin(3-) is a flavonoid oxoanion that is a trianionic form of 3,3'-biflaviolin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,3'-biflaviolin 2,2'-diolate.
91855496	-1.6080397 11.816165 4.584988 -0.68001807 -0.66148823 -30.965734 2.5456104 -0.83040416 19.004185 6.111148 -2.4758031 -8.0301485 -15.047514 12.411051 7.188225 -2.7086449 8.683355 -11.751559 -35.786743 17.603167 -8.68862 -21.248207 -16.280874 -7.7537274 -14.753334 4.017043 2.245313 9.425627 2.854942 -6.71176 3.6866243 -0.9799037 5.9574237 14.0667305 26.854168 -0.82750714 -6.9438834 14.128691 2.6328435 0.18307549 -19.173624 6.0186305 -2.8224626 2.0274346 -3.919088 0.07298696 -0.80710703 9.136643 -3.4736269 31.042147 10.359903 -5.3113627 13.67534 1.2952961 22.001917 2.1410887 -6.759099 14.184726 -5.8274794 -2.0983405 6.4987783 -12.195486 0.030839209 9.759722 -9.440459 -1.3785126 5.8715696 7.7500186 -1.3673848 -12.6027975 0.89772195 7.166356 -12.840754 6.5426607 1.5504398 -11.010284 -25.202707 18.472324 -0.63053983 4.0448813 -12.54264 -12.39213 -6.6361704 4.4644866 6.9799767 -3.7376037 12.579225 3.6065307 10.897636 -6.0593286 -1.0353603 -2.6829908 -2.3626795 3.9042513 -2.8908935 -7.952055 11.80109 3.901049 0.049269408 -6.85208 13.681397 -2.8579855 -20.477032 -0.94673026 16.236885 7.3695383 -1.7187291 1.7627752 1.8639041 5.558199 -10.478723 9.495421 7.983886 -3.4132159 22.664972 -14.993336 -6.5420566 8.044914 16.614643 11.784302 14.467173 4.5722637 -17.99769 -7.148132 8.849755 -29.514866 23.052711 12.453193 -20.679892 10.824383 -1.3894887 5.3524485 -16.965546 21.94479 33.048946 7.6720457 9.564372 -4.9539804 21.216702 20.144018 -11.621281 0.30004013 6.688861 5.3855586 31.682589 -9.7849245 -12.39086 22.656279 -18.062742 4.0607924 14.045906 5.6036305 -12.375171 4.120634 -0.076582804 10.398089 28.3623 13.652324 27.427366 -7.0954633 -27.632147 1.4598823 -11.3012905 -0.27955654 7.1832485 -4.2699943 43.84118 10.809758 -15.182728 -2.259216 12.0619 15.997945 11.96356 -3.868778 -4.5501018 2.5773149 17.156727 16.725683 -4.9323225 -0.31532127 -16.384604 2.8394392 -16.814283 -0.5419607 2.1006691 -5.6030993 7.016143 -14.080829 4.7395496 -2.4822252 10.165796 7.5238533 4.051698 10.849195 0.49788406 11.7557125 3.392214 1.8787236 2.75452 2.3836813 1.8779571 -0.5957698 8.562352 20.523872 8.687889 -0.5614906 -3.1523752 1.3362265 0.013870992 12.9276285 3.6305988 -3.6188843 -12.632214 -5.8216424 -6.81409 12.121311 -2.092226 -0.1832146 6.5477185 -10.430985 -3.5145292 -5.104671 -1.1981891 14.479054 -5.130666 -16.037806 -14.116327 4.34992 7.714676 4.573824 1.985304 4.309473 5.2629013 4.464504 -4.044254 2.172844 16.593376 -0.24492201 -19.443846 -8.804067 -6.791348 -4.671009 -3.235412 -0.34980705 12.616842 3.126711 2.6678617 -9.950463 -4.224791 -4.9237523 5.532646 4.6621714 -11.113525 9.149451 10.687587 14.139034 0.71811724 -23.295229 -9.301598 6.7491703 -12.385893 -8.534945 4.1946926 -0.22784436 1.5547423 -6.7194624 10.927417 6.215999 13.629765 -0.9923872 1.3810027 1.4032916 1.4043276 1.651958 23.58718 21.074944 -1.1310182 -10.3244705 8.55863 9.340814 1.6943586 -6.5014544 3.1451068 0.053577203 13.644953 -14.154915 -10.145165 -7.7424235 17.620865 5.5463376 5.50754 -9.585896 26.402029 -1.7715458 5.5178957 -21.972534 -2.605289 -8.033823 12.512558 5.3499694	Beta-D-GlcpA-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Xylp is a tetrasaccharide that is beta-D-glucopyranuroic acid, attached in sequence to beta-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-xylopyranose by (1->3), (1->3), and (1->4) glycosidic linkages, respectively. It is a member of glucuronic acids and a tetrasaccharide.
11388871	2.0518517 8.113597 -5.693716 -21.333244 -9.698347 -7.0688367 -7.9585004 12.159007 -9.366325 19.690958 16.881104 -12.827354 16.268362 8.150122 9.017808 -17.289057 11.44211 2.787302 -30.441042 -14.220494 1.5646884 -13.18069 -11.181303 -22.767899 -10.531423 -2.2859406 7.0633907 39.3503 -12.675863 -15.791584 -4.3867145 -0.1306893 6.9242887 5.31572 23.923105 11.841794 -0.8706271 12.901352 0.76636666 -0.122137986 13.425862 -8.727845 -0.7451247 -18.220373 -21.457972 9.091894 0.43734807 4.4835567 -3.6490653 11.5223675 18.000038 -8.831449 20.88643 22.011982 14.025653 -8.289096 -8.072552 -7.233739 -3.401992 -17.290743 12.631905 -16.40935 3.337203 28.245314 -10.309745 9.764244 6.390733 -9.180076 20.840168 -0.23653194 12.03945 10.8019495 -28.14843 6.4585633 -7.662967 2.837576 -15.911238 6.939625 10.100514 -11.898677 -15.026931 0.46718743 -7.2892084 10.485318 3.8351126 0.4101308 4.653387 -5.6888113 17.295177 -6.381679 -3.5235145 9.09664 24.050457 2.889743 -0.64118576 -1.1251811 15.30725 -0.030824758 10.246593 -3.5449193 8.816294 -0.60122275 -18.693693 -11.058721 -12.628583 11.02066 -1.6441832 -4.3504996 15.200944 12.223582 -9.577002 6.3079863 -27.373558 -4.0531864 -7.61625 -10.166642 -11.667754 8.315763 13.941946 29.675043 22.997828 4.069802 19.49116 10.666334 4.353789 -37.260017 21.87893 22.929266 -4.693495 22.061293 15.373101 -5.378388 -22.730564 15.118397 23.417702 -6.4118013 -1.350968 8.353136 45.24698 22.243013 -17.343971 1.1076161 -3.2916527 17.58777 15.214342 -57.228798 -7.274531 9.561271 -35.16328 5.9116764 -12.897948 -1.3301036 -37.952156 16.242851 9.4965 -4.1578045 15.851713 30.785957 40.518806 -16.06026 -36.034042 9.877415 -7.6225905 -22.578548 7.78528 -2.649365 5.0327096 25.082954 -17.76747 6.509381 10.940208 25.482342 -2.709902 9.43752 -15.0739355 -8.571174 29.967587 21.342701 -13.92488 -14.865668 0.46106067 0.65476936 -18.846272 -2.2284954 22.847538 8.237286 -10.997591 1.1045637 0.9797212 5.7698097 1.6157979 32.67735 11.236769 -10.563288 3.1889377 5.2215433 18.09965 2.1494107 4.6733947 11.421872 -3.9678328 1.2035942 13.497841 12.888846 -2.6236534 -6.190702 6.696624 -9.477469 7.719161 2.6281786 -15.730816 9.857747 1.2869577 -23.678183 11.275315 -6.5583916 6.7733274 -2.0981095 22.146208 -5.316236 -1.8393482 23.47016 -17.853535 12.072396 -31.835592 14.837577 -10.16989 7.2047815 -1.7265946 6.925321 3.3106358 6.201566 -12.095075 -14.777645 8.126246 3.669883 10.774403 -14.390818 -11.471717 -20.440615 -4.3684406 10.27118 0.55353 -9.720491 -4.644898 9.385992 -1.2411335 -0.7897311 -8.509997 21.925114 8.1957035 -2.5811303 1.2947505 3.3495052 4.6350794 -7.6505094 13.702822 -16.566 -8.46614 -7.007184 -4.876192 -26.847744 -11.237537 0.6596458 2.546934 17.153067 11.362118 7.6018934 11.342368 -7.6225595 -12.6138115 -5.866954 11.662294 6.7439933 1.1505468 20.250908 -2.4243264 0.84297407 11.158894 -0.48641858 -25.332605 23.813047 -16.887392 -5.470272 16.15872 -4.2969646 -2.798108 -4.973726 26.544703 19.207977 20.948824 8.104117 13.225909 6.8106985 -1.0578163 -14.70268 5.202544 12.159617 7.7673078 6.0413156	Tritrans,heptacis-undecaprenyl phosphate is an undecaprenyl phosphate having three (E)- and seven (Z)-double bonds. It is a conjugate acid of a tritrans,heptacis-undecaprenyl phosphate(2-).
52945746	0.86308575 7.4452677 -4.3776865 -1.2336357 -2.089657 -6.223106 -5.6699286 1.4182017 -1.6593939 1.9218532 7.5394945 -5.910038 0.84936786 13.425092 4.1420083 -1.5909215 8.134815 0.55620694 -11.158579 5.121662 -2.3559318 -4.7263026 -1.0247303 -3.8615081 -2.5344088 -1.2584031 0.61713433 10.896428 -1.8992964 -2.3226004 0.37726486 -1.6330917 4.4852147 4.8441143 3.7425692 5.4488573 3.1917045 1.5674332 -0.75634354 -1.9708885 -0.86988723 2.3074372 1.0065131 -6.8503523 0.74103045 -4.3493366 8.093106 -6.540926 1.8769468 2.931168 6.1607027 -1.5194234 4.356535 4.213897 -1.2607793 2.6986763 -5.125166 -4.4566636 -4.7836695 -1.0329372 -0.17390694 -0.9192928 -3.5521185 4.4364514 -1.3285692 -0.5242477 0.98830074 4.9069343 0.13974956 1.4368516 2.079064 1.0519084 -1.8998111 -0.28656566 0.07645954 -3.0510817 -7.0119615 10.16364 7.9600663 8.471788 0.08230798 -4.9966106 1.1046379 0.71182173 -1.2568578 -2.7094908 -1.8094206 -6.1923156 8.600007 -3.3422043 -2.7273417 -4.6092443 0.7484239 0.5301684 -0.25331306 3.531958 1.2769697 1.4109216 -3.6789637 -0.9172553 0.030281194 -9.885572 -7.6626453 -3.2539213 3.6194525 2.890417 -0.23343211 -5.258458 3.194978 -2.0307145 -3.4899962 -2.4210494 -4.429469 -2.9834044 6.146089 -4.4255176 1.4858435 -1.0382556 2.1471214 6.1261487 4.0668945 0.51676667 -3.6990302 -2.2600682 8.737114 -9.077925 7.193577 2.0436237 -4.013414 2.6873834 3.949675 1.1179497 -8.703532 1.6308507 9.64768 3.9027584 -0.51804405 -2.8648412 1.8768609 9.003804 -2.6441696 -1.685587 -2.869429 5.8008265 8.026421 -5.6531215 -2.223888 1.6789654 -6.5535035 0.6958769 7.700865 -3.9024172 -15.636817 2.977988 -1.6774178 -0.058758855 5.092742 0.3320834 0.62139064 -8.533191 -4.9079366 3.1773446 -2.0863383 -3.4798222 5.8901777 -2.08059 9.428123 6.6992593 -3.206119 -5.9159617 -1.7413353 1.9078726 5.794782 -2.1103919 0.42871454 -2.6708198 2.8418021 1.5378538 -3.020549 2.3944151 4.98407 -0.93049777 -7.6313543 -4.056751 2.751708 -2.9305205 -6.5207257 2.256912 0.6716161 0.3802825 3.3118954 -0.18955559 1.5722888 -1.0965277 -4.9456334 -1.0207281 3.6964679 -3.996818 -0.28056097 0.4072917 1.7542998 -7.9947824 2.7440255 4.585123 1.424045 1.8478286 -0.5893177 -2.5532737 6.5511203 2.387992 -1.1512363 6.4566574 1.0137545 -2.3268793 2.8952954 -0.20122015 1.4577776 2.536797 -0.10039145 -2.8303313 2.8484914 -7.724432 -4.9945183 -0.121643275 -5.2827196 -2.1112237 6.5876555 -3.431314 1.5971469 -3.5900295 4.557473 7.588287 3.8734598 -1.4711369 -1.5631013 -1.2001554 -3.3849022 -1.2948995 0.7817206 -3.4766123 -1.410859 -6.7699413 -5.332223 -1.132904 1.0589707 -1.149484 2.2510118 0.9600022 -2.2482424 0.6798334 0.6546691 6.6741295 4.1946177 -0.77845156 -2.8427386 -1.3131678 5.091791 -5.9179235 1.0494912 -4.369413 -2.3192835 -5.259481 -5.0288844 1.7785802 -7.7100487 0.91250837 0.19710743 0.92933095 0.80791485 5.057351 3.6018367 -2.6689806 2.67036 8.354592 7.3116646 -2.5865912 5.5049815 6.1224675 1.5030673 -1.4530618 -13.384001 -5.7099924 -8.42348 8.164031 5.435775 -5.7415433 2.319693 -0.25014102 7.544537 0.26370224 0.27900386 0.76871604 8.682969 -1.4693466 0.98084915 -5.2725635 1.6466181 -1.0143914 0.47803175 5.3114724	(2S)-6-formyl-8-methyl-7-O-methylpinocembrin is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 8 and a formyl group at position 6. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and an aldehyde. It derives from a (2S)-flavanone.
440574	4.4954724 5.806887 -4.1883116 -0.6472222 -4.3783813 -5.6046467 -6.1876745 -1.3285849 2.587405 7.616299 6.5955577 -5.7155104 -0.5893666 12.944138 2.948528 1.4450331 10.166394 -1.507725 -9.439729 6.3422327 -5.4009533 -8.612699 -7.6983685 0.3391798 -7.3169003 1.0859164 -0.96529204 12.7838 0.1449368 -5.546298 0.04421258 2.0908272 -0.3024636 4.9619865 9.130699 0.8946597 -1.5060246 3.2335675 -3.7394373 -0.1858326 -4.830347 2.4501023 9.938382 -2.2385564 0.2884764 -3.502721 2.9234679 -2.990569 -2.6597583 4.441008 5.3424683 -4.5490746 4.4787035 -0.99864817 2.152866 6.063587 -0.7552273 4.0157485 -1.8371438 0.93309844 5.150591 -4.15471 -4.9846344 7.0642643 -3.3170958 -1.455198 2.3546376 6.0235157 1.2459316 -2.8973365 -3.2833128 1.4602628 -4.0794697 -0.7615643 5.3731937 -6.004938 -2.2427285 9.161446 4.8553047 4.648156 -2.242776 -3.3592243 0.01690337 7.0379252 1.4850051 -6.00646 4.2264233 -3.9671519 12.15973 -6.18093 4.18419 -1.5599283 -3.494028 1.9232223 -3.2038875 5.5266523 -0.70330954 0.5688559 -3.7965329 -2.2494676 -0.80837065 -10.398177 -8.586825 -0.18706277 6.834819 2.9683216 -5.7565107 -8.178398 -5.658357 6.9296794 -9.232752 2.1849082 4.8144627 -0.889683 6.819352 -4.4793053 -0.796045 -1.9136825 4.806905 5.796559 2.5772617 2.2585223 -5.063778 -4.1535435 8.083401 -9.073669 8.856806 3.8164692 -3.6805658 8.678952 3.5689301 2.6465302 -8.283414 0.9774394 8.404629 3.9522667 6.230757 3.431507 6.1106863 8.397316 -4.9106345 0.6855559 0.019180922 5.0760317 0.5608691 -2.320741 -5.791373 3.967251 -3.2133875 -0.8538014 -2.1325998 -2.8459826 -7.250229 0.9516887 2.8630223 -2.6417794 6.302969 2.6674793 3.7670467 -3.6428428 -4.029555 3.151829 -7.6230373 -2.7518027 -9.071621 -2.4442995 7.094244 1.1074275 -5.1849675 -3.4664054 -0.32433453 2.787106 1.60713 1.1564043 -1.6617851 -3.185848 -0.68698806 6.5377693 -0.68528533 5.6797924 -2.6506114 5.6050854 -8.443476 -1.5469086 4.054169 -1.0166948 -3.2706409 1.6253216 1.608622 1.3323276 6.960993 5.1839094 6.147194 -5.3366866 1.2937297 1.6365823 7.126327 -1.1299938 0.45931312 2.2762482 3.085413 -2.1040525 5.12883 5.861095 4.776137 6.6762304 2.9398313 -1.931917 1.6718969 5.031803 0.26269895 0.61336434 -2.9818935 -4.08426 3.207625 2.0981808 1.05065 -3.4374554 -2.2141197 1.3554227 4.6445413 -7.5365944 -3.4102037 0.6879387 0.89110255 -7.5558805 -0.44597796 -0.2641452 1.1546816 1.5463074 0.2364473 -0.3415518 6.0295916 -2.0026622 0.90182763 3.1262481 3.103992 0.23107982 0.2744782 -8.166426 -5.9311614 -3.1472635 -5.416416 2.6807733 -5.392523 -2.5011477 1.2289529 4.861429 -0.9600267 -5.1724114 2.7768757 1.2901572 -2.7142076 1.741161 -0.7021372 6.2825108 5.2910557 -2.995987 2.537629 1.3650398 -6.797488 1.573431 -5.020851 1.4085417 -7.106453 -5.134493 1.0834135 -2.6737154 3.3658948 -0.4670818 -0.61653507 -0.3547959 -3.8926456 7.6763735 6.5955205 -1.4494301 -1.139235 -1.1685786 -1.6779615 -7.3600655 -9.204442 -4.823424 0.7773742 2.5629606 0.5333288 -7.409971 -9.863936 -0.4810388 8.0969095 3.582405 -0.7124324 -1.9319657 10.79301 1.793216 -3.0556586 -8.213608 3.4112155 -2.826637 0.2921263 4.4988384	16alpha-hydroxyandrost-4-ene-3,17-dione is a 16alpha-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid, an androstanoid and a secondary alpha-hydroxy ketone. It has a role as a mouse metabolite.
21999424	0.32144472 1.8151342 1.0075109 -1.5328743 1.0115482 -1.9640005 -0.50325435 1.4584547 -2.280567 2.2492564 1.7013277 -3.3194947 0.9967905 -0.6643219 -0.11726717 -1.8203328 0.41226387 -0.28413793 -3.4024942 1.4299132 -1.9396584 -1.8175763 -1.0961539 -5.380718 -0.4985999 2.7673361 0.64510196 3.5261655 -2.4004302 -3.5638375 -1.2368231 -1.7342789 0.06900863 3.928382 2.0501792 2.5027092 -2.5789254 5.1206646 0.33479545 3.4948268 -1.3139684 -1.6900358 1.1227937 0.4960077 -3.8765702 -0.29750115 0.42612958 0.49789098 -0.25951588 2.0943856 2.6019716 0.86201215 2.2149553 3.1774514 2.005431 -1.9056947 1.4639701 -0.62408817 0.40326557 -1.5044057 -1.1091475 -4.626747 0.976419 5.65348 0.112110294 0.7642283 -0.09919103 -0.20050794 -0.18659048 0.42729902 0.36729425 -0.06615055 -2.1188066 0.62962395 -0.83267 -0.39973086 -0.9638556 1.2912571 -0.41210228 -0.1432695 -2.1155758 -0.5466393 -0.120821744 2.9367752 1.1145089 -0.96899134 -0.61296487 1.3067585 2.7047358 -1.4934906 -0.2882299 2.6511908 1.6638043 1.307913 -0.046917774 -0.7044112 0.5060378 -1.1403997 1.6105207 1.4388149 1.0169767 1.8649063 -1.1553535 0.07471072 -2.855218 1.0398417 0.33252364 0.8584847 -0.09051844 3.476729 -1.0768726 0.46161744 -3.5834863 -0.96980584 -1.299659 -0.78747284 0.25648445 1.5101585 1.8452373 3.025576 1.9324466 1.4912751 -1.8650825 -0.7502333 1.0378233 -3.3387287 3.6639166 2.2165992 -0.20332518 1.8557028 3.6373503 -1.0177418 -1.9301704 3.0463035 2.1521778 0.20568804 0.3786984 1.6799939 5.5543222 1.4877728 -1.3446424 0.7046573 -0.39078063 2.6118612 4.59027 -4.281152 -2.0183673 3.8336146 -2.4533455 1.4491631 0.5201061 -0.042215988 -2.8182223 1.023031 -1.451112 0.50073767 1.6099792 3.2640889 4.7736616 -1.7146194 -5.169665 0.7721319 -1.7560025 -2.752553 1.5562612 -1.2356381 3.561066 3.8078504 -2.6841087 1.9477377 0.6440922 2.2297075 0.9658015 0.96704036 -0.34704185 -0.34942305 5.448102 2.433397 -2.9976687 -3.2614818 1.0189558 -0.5778873 -1.7587847 0.481221 2.7728007 2.1493227 -1.9901752 -0.64369726 1.4949347 2.171538 2.080824 3.3979683 -0.32705396 -0.99432933 -1.1684644 0.6549754 0.8361807 2.1081238 2.2814727 -0.56136566 -3.1885943 -1.3074607 0.5309955 2.7339518 -1.2902358 -1.4265195 1.0020537 -0.15733194 0.7241233 0.56434274 -1.4388375 0.36737323 2.053588 -2.5955243 2.609551 0.3220627 -3.536506 -1.04178 2.9266975 -0.3840956 -1.1926099 2.7882185 -2.367379 2.6174645 -6.620468 0.77745783 -1.040042 0.58613694 -2.4256964 1.145712 1.1373122 1.0968063 -2.268014 -2.1398637 -0.082200244 1.2272459 3.750795 0.07636672 -1.5399822 0.15137677 0.88491154 -0.009710688 0.98275065 -0.4376355 0.7122836 -1.2175434 2.2233295 -1.4570822 -2.5955896 0.4852228 3.4629583 -0.32330894 -0.98756504 0.025847739 0.24016821 -1.010211 3.4949315 -2.8961353 -2.087491 -2.1486893 1.4710677 -2.7350936 -2.2874959 -2.1175957 1.5622654 0.6193282 2.385544 -1.7745713 3.7054608 -0.8764438 -1.4380157 -1.1338668 3.1671069 3.0025146 1.8403606 1.8934305 -1.5437213 -1.6548861 0.92917246 -2.3194532 -2.027476 -0.63075674 -0.21736553 -0.27871603 2.652527 1.1197139 1.2421802 -0.12387926 2.5834343 1.1230781 4.9921584 0.5771774 2.4959219 -1.0549619 1.4578639 -3.5762568 1.0953611 -0.0017118976 2.2537208 1.938065	2-(pentylsulfanyl)acetic acid is a C7 sulfur-containing carboxylic acid. It is a sulfur-containing carboxylic acid and a carboxylic acid. It derives from an octanoic acid.
8461	2.6762276 7.0278 -0.2016695 -2.9249034 0.7271116 -6.1952014 -5.24001 3.6996455 -0.15020312 2.6686106 7.9492803 -5.6878176 0.9744204 3.7156885 1.4023825 -1.3595269 -1.3742218 -0.38310415 -4.933132 3.1901958 -4.6367707 -4.7404943 -0.5919894 -3.5000198 -2.9741018 -0.39372835 -0.64751935 3.4140246 -1.9017256 -3.313305 -2.4735956 -1.924664 1.7968571 1.7366669 -0.014486679 4.9583287 -0.13761318 4.360051 0.3824764 2.305231 -2.0192525 -1.3223623 0.75388247 -1.1905441 -0.11125702 1.786327 5.903488 -2.8296866 -2.712224 0.027331963 5.853746 -1.8878546 1.7460948 3.8906748 0.83783937 -2.0982609 0.73530775 -2.2834814 -4.8549647 1.1798474 1.3684144 0.51656103 -0.09036152 -1.8934265 0.5412241 2.5611367 2.5555406 3.3053584 -0.07159473 0.39485922 1.195643 -2.713562 1.1634912 1.111503 -1.8115991 -3.8861487 -1.4391296 2.557309 8.339655 0.17236057 0.17643625 -5.822984 -1.3282645 -0.23099731 1.2953124 -3.4576383 -0.99552464 0.99807835 2.466775 1.2850008 -0.8956661 -0.8770316 -0.38098478 1.1906333 -1.4335759 1.993248 3.7542362 -2.5336447 -2.7442575 0.7294476 -2.1983676 -0.5556406 -2.3462012 -0.98271626 -2.0564685 -0.7412921 0.53130466 -5.2824497 4.5884724 0.026956916 -6.4012604 -1.0179865 -0.77151746 -0.090023935 1.8286086 -1.779582 -3.166454 -0.87755036 0.55979204 3.5303535 3.7962246 -0.44171745 -4.3056827 -7.064015 5.412451 -2.6827192 3.8201802 3.4434187 -1.0510985 0.9772828 -1.3865833 -3.9603348 -4.374097 1.7616884 0.30404624 2.99274 1.9587075 -6.3119993 4.203019 2.4850485 2.7152538 -1.0361103 -1.9904904 3.1757696 7.280253 -2.3581839 0.11505891 6.694429 -1.4499526 -0.06641256 3.417258 -2.4505272 -4.956318 -2.8039348 1.1565528 0.8229504 2.791743 0.9547817 -1.2886188 -0.37805867 -2.564495 0.3007686 -4.7747645 0.1494677 2.4146597 -2.3839276 4.7380247 4.3069854 -5.2635117 -4.5355463 2.8243515 1.6023718 4.300176 -4.449299 4.4232426 -1.5821797 8.313218 3.3967102 -2.6497588 2.0304096 2.420999 0.29111522 -4.488245 -1.9832823 -0.26608595 1.9820143 -5.337973 3.1201532 -0.14038667 -0.35030472 4.0265694 2.8239486 -1.7645779 -2.5714464 -8.063506 -1.2369683 1.2275269 -1.5843809 -1.7263039 -0.97145987 -3.9015744 -5.0850797 2.9324503 2.6242685 0.34508714 -0.39311987 1.301844 -2.1105642 3.645947 4.646292 -3.1743207 4.6763215 -0.7398164 3.7889233 1.417683 -2.4890583 -0.48045385 0.74813426 -1.2589304 -1.6091675 1.2528327 -3.1417873 -4.272874 -2.7648156 -1.624119 -1.753743 10.285532 -5.1736264 1.8754321 -5.3885994 0.9019255 7.502428 1.8604498 -0.20625529 0.5182654 0.47186235 -4.3877215 2.37206 2.664082 1.0534724 2.84462 -4.6070733 -3.213443 1.1463771 0.9819524 -1.7252712 5.3529716 1.1766503 -4.369502 3.2967017 -1.07759 6.31574 6.0260696 -3.17061 -5.7062345 -3.11107 3.5170395 -4.027475 1.1488638 -6.745504 2.3754587 -1.9350765 -0.0320205 2.935865 -4.1000733 -1.1583883 -0.73104227 1.8397564 1.7962312 3.4793963 2.278199 1.2132175 4.5446587 6.1868405 7.9726744 -3.804746 6.08649 1.4536209 2.6134336 -0.6843731 -5.927309 -3.79734 -3.8212306 2.8806214 3.6322973 -2.1719296 1.5425434 -0.37714338 1.6263989 -0.16229782 5.296921 2.8253276 2.8124843 -4.375337 5.049308 -0.6206753 -0.47070205 -0.29118088 1.558395 1.8184906	2,4-dinitrotoluene is a dinitrotoluene in which the methyl group is ortho to one of the nitro groups and para to the other. It is the most common isomer of dinitrotoluene.
45266693	6.7016587 19.62825 6.2707477 -8.717681 6.5289645 -24.42414 -3.6840608 16.323462 5.8461685 13.958799 17.010742 -12.87677 -1.7148216 5.607869 5.8536544 -12.012619 5.1805034 -2.0594912 -31.051682 12.24104 -21.93729 -19.737074 -19.735306 -17.198254 -16.684855 7.9532757 6.181933 16.880869 -8.317939 -16.596565 -1.64406 -3.394862 2.6953325 16.383102 18.294933 9.036373 4.2240534 19.719355 0.43873435 6.7546916 -14.218469 0.25474876 -3.6536584 -8.295629 -17.977785 1.3503252 8.305397 0.13170232 -4.804291 8.527526 23.042679 -1.3587221 14.171024 11.259359 20.061378 -5.6820655 4.0898037 -1.5592316 -9.126943 -12.07882 6.621113 -11.064644 10.117407 12.015793 -4.29628 -0.3110844 9.096646 1.5091857 5.1541076 2.2695699 0.9874533 8.430671 -20.870426 7.0390105 -2.7322905 1.4352604 -19.81996 5.997915 6.4511595 6.081076 -10.077606 -12.756519 -2.92816 7.5297923 3.8645225 -3.1961844 12.223826 9.188147 15.828404 -7.983634 -4.933098 0.20464395 6.103495 5.214285 -8.051785 0.3230639 16.247923 -2.30148 5.076206 3.1874914 10.249045 8.5889435 -10.9530325 -1.8230617 -3.238703 -3.7890043 -0.17889467 -3.0389485 8.045564 22.769485 -19.444763 -5.130681 -12.7347975 -1.9492896 16.282572 -0.47622776 -2.2207003 0.5354497 13.060174 13.815898 19.236917 -3.225647 -24.790781 -1.0362201 11.745022 -23.815315 29.434084 16.258907 -1.8979958 21.837442 13.540126 0.5990592 -18.586428 19.645237 24.738241 1.7643181 7.3107753 -0.6261296 29.233883 16.068277 -0.3886246 -7.076533 4.007114 18.132948 27.657444 -24.38708 -4.321618 27.054316 -22.983501 2.752923 14.844881 1.7056698 -22.58769 2.34675 -5.168327 4.0061584 19.584736 20.681198 23.691708 -11.290818 -15.614437 2.3710792 -20.867378 -11.797698 10.179939 -13.216777 27.301767 12.55336 -20.512918 -0.5904367 7.0560007 12.713962 11.378329 -6.7671194 1.6506741 -7.9280806 25.166885 12.238535 -0.50616443 -7.784113 2.8451529 -1.0160748 -7.8124895 -1.9554305 11.811405 1.0822327 -3.6189218 -2.5075476 3.600187 0.012887716 15.444216 13.731274 2.4727983 -3.0445387 -8.359335 4.2782454 3.4324968 -2.7266989 -2.6750069 -2.0547204 -10.629085 -11.717661 11.417801 19.17371 1.5299605 3.4855623 3.7996237 -1.8149738 13.471039 14.101496 2.3154204 2.9173584 0.01747068 2.7696433 -0.09590465 11.524627 -5.685946 6.959766 13.540376 0.8391817 -1.7052819 -6.1563225 -10.356581 7.922341 -16.752028 -10.203242 -3.5999393 1.6007407 0.26697457 -1.4224098 -2.6293263 13.193218 -7.622866 -7.978538 2.573004 2.7125914 18.499464 -4.9679804 -1.8375638 -4.307456 9.149666 1.1906487 -1.2340779 -7.872257 13.014679 -2.0504112 3.9110315 -6.3436003 -3.8032043 -0.6113901 15.506219 7.863572 6.4210896 0.10417791 -3.8024404 7.966979 6.0130954 -19.503607 -4.2632995 -4.9867606 -0.43252832 -9.912583 -2.9032717 -3.780052 6.8363137 -3.7648718 5.855926 5.3790445 11.47286 -7.6509423 -0.79068196 6.9385853 16.13234 1.115935 23.174927 4.151222 -1.1252338 -13.402639 0.5403291 4.0545588 1.2358205 -6.3216567 -8.516169 0.35445994 14.980543 -9.239181 -0.34409323 -7.071778 8.874061 -5.40249 19.634209 0.001757809 15.431624 -6.1278076 4.0517597 -18.756197 -2.9344172 9.539584 7.7742105 8.295226	4-acetamidobutanoyl-CoA(4-) is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 4-acetamidobutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 4-acetamidobutanoyl-CoA.
72551528	13.107264 28.51789 8.718216 -16.40686 5.8947787 -29.43577 -12.244869 18.379063 -9.494555 22.78877 34.02478 -22.7016 4.127157 7.600799 7.2990527 -15.6624 9.333701 10.183237 -44.91606 12.762111 -22.43978 -18.449125 -16.15757 -30.829136 -23.110804 18.14664 5.9302506 32.136265 -15.431131 -21.678886 -0.08012418 -10.914437 -3.0118215 20.525076 36.64051 18.358475 0.88662636 35.107742 -1.6915874 14.205667 -11.058396 -17.596066 -6.706187 -9.791451 -29.68217 4.2550263 6.3553166 2.8209088 -8.147273 14.117712 34.656292 7.6985717 24.546898 18.983032 22.979553 -16.311111 0.95817673 -1.4417075 -7.7436566 -17.368431 5.1923637 -26.931122 6.455041 31.406189 5.25889 0.31094345 8.558561 0.82478374 11.543369 -12.7066345 5.074416 1.7770879 -23.360924 11.727116 -3.288075 7.30072 -20.276802 19.098682 11.513536 8.232557 -15.127327 -9.513326 2.7198706 22.906202 6.0695076 -2.4277084 11.954168 8.197613 31.91694 -21.427593 0.25876325 6.4731455 19.238531 -2.519899 -10.441095 -2.2164078 13.708289 -0.2436102 10.136699 13.299143 16.718313 12.486405 -17.900984 -1.6443067 -16.709463 6.8474436 1.9589984 0.33210075 16.19285 33.3755 -24.996517 1.0599922 -27.351583 -9.030313 14.47618 3.1391733 -13.359967 10.284129 24.167711 26.940176 41.022064 -0.8408626 -22.48969 0.86204976 25.106339 -51.29259 40.195225 35.141277 -6.838653 35.28552 28.605946 -14.392909 -21.929014 21.415428 35.1132 -4.991988 15.845131 0.5969263 42.02067 18.4693 -6.672234 -5.3215 9.088762 22.687937 39.912262 -44.427452 -10.956982 42.186947 -33.82765 0.9055215 15.070505 -1.3892688 -34.885242 4.868209 -11.809221 8.716705 17.933954 33.801746 43.56427 -13.491536 -27.554306 10.91931 -23.645144 -18.993925 24.61423 -7.8550262 28.200611 28.112309 -22.301517 8.912085 8.137598 22.64408 8.548997 -2.6088183 0.95087314 -4.212425 40.981125 12.991935 -12.804917 -16.465101 1.979077 4.4846044 -12.439359 -3.6484852 22.88256 4.7089334 -7.990149 -5.236497 11.418922 12.158282 16.080902 29.37696 1.0311667 -4.8293753 -4.5018373 12.284546 9.072876 4.615229 7.1251936 2.9235125 -11.777335 -8.688161 14.706303 16.66946 8.692658 -7.203882 3.9058664 -9.541656 15.786754 8.4222145 -5.0308337 5.78085 12.467991 -12.332403 3.550847 4.8259153 -4.7849984 -2.1478384 22.86171 -7.536649 -8.822942 5.921547 -18.07735 11.670874 -42.854115 -2.8161132 -15.892099 -4.40122 -7.796693 8.537044 4.1662436 15.199498 -8.884128 -14.668071 5.167767 2.5241718 34.932 -7.752179 -12.650876 -10.366738 3.583677 -4.4381776 2.587886 -11.15714 12.486728 7.9548283 2.0082223 -6.698215 -9.41687 18.713247 26.040167 8.621476 4.0066276 2.9297388 3.8229604 -0.10136564 18.15304 -25.057352 -19.87555 -13.678531 5.2360415 -15.174455 -7.574044 -10.464112 12.030096 -2.5817492 13.706707 -5.240361 23.215313 -9.836797 -9.978338 1.9744915 13.51218 2.9469252 17.176382 25.712954 -3.3162284 -12.276657 14.6145 -5.0677686 -7.7723274 -0.06657211 -15.408398 1.8249174 25.087244 4.48147 2.1119316 -13.52984 17.766005 7.6154156 23.878422 4.1251674 21.308336 -6.015149 11.766265 -18.922997 3.397365 9.80003 7.776962 11.022704	(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA.
56927763	5.49235 21.929441 4.140446 -5.8917336 5.4727316 -26.697014 -2.9020226 15.575871 3.5309896 15.425619 18.036974 -14.603817 0.47973305 9.11422 6.503117 -8.236368 10.241536 0.4092203 -35.68281 15.898871 -18.83029 -19.235853 -19.673023 -17.263412 -17.556494 7.6769075 5.5557723 20.641556 -7.6446314 -15.376588 -1.247255 -1.8132112 3.004388 16.217031 22.119038 10.664509 4.8155284 20.527395 0.8726304 5.156737 -12.061541 -0.53388417 -5.2988186 -7.5391684 -20.563566 1.7723575 8.5048 -0.45941132 -4.076771 10.612826 22.333782 0.66670746 13.660549 11.967528 18.895468 -4.9666533 1.0697979 -0.62514454 -7.9951997 -13.324461 4.5543337 -13.067053 10.9038 18.016268 -6.9353666 0.06499071 6.7533054 3.2297864 7.149994 0.88018906 2.9645581 8.600944 -21.597435 9.334066 -0.76283205 3.4465907 -20.204256 10.654022 6.631575 8.219177 -9.374618 -10.753516 -0.104067355 11.333668 2.9812517 -3.5260484 10.55911 6.1623454 16.69784 -11.975594 -4.6176558 -0.85973823 9.500751 4.7050114 -7.693252 -1.1030934 14.427785 -3.9664826 4.8875284 2.1723738 11.192924 8.280294 -13.370564 -3.343899 -2.7682276 -2.806259 0.4262994 -0.69656575 8.652451 22.953297 -18.880383 -5.441661 -15.517299 -3.4405172 13.174278 -1.9397467 -4.2869053 4.4704356 13.35622 15.395196 19.424417 -1.5673416 -23.515957 -1.570956 13.415468 -25.437117 31.55248 17.557816 -6.148424 22.519547 14.850596 -0.12840031 -19.555834 20.617563 28.569324 -0.30890465 8.295219 -0.55975014 29.952663 18.661238 -0.7330507 -5.651046 5.015169 18.575747 28.681028 -25.203339 -7.4714723 27.953493 -24.594936 3.4339836 16.550003 0.043829486 -25.750057 3.2543461 -7.57687 6.548609 20.155529 21.029905 26.78703 -13.678647 -17.263914 3.5794156 -21.551826 -10.487076 10.035334 -11.681875 30.480827 13.98473 -16.949387 -2.0073023 5.754179 13.14587 13.547152 -5.738126 1.7943516 -5.6032586 27.133904 9.901541 -2.7657645 -4.345507 2.6579542 -3.0226839 -8.825893 -1.8933362 16.95253 1.6958555 -4.050196 -4.9987907 2.9638736 -1.4587443 17.45614 13.217674 5.68237 -5.558325 -4.9602914 9.764828 5.6445036 -2.5299494 -1.630458 -1.9809108 -9.608792 -10.677903 13.302644 15.421358 3.9750423 2.9112966 3.0248244 -4.139571 12.909377 12.816717 4.499557 5.5049195 2.838088 1.14877 2.920146 10.819054 -5.081402 5.5655727 13.601053 -2.2780333 -4.5858727 -4.315221 -10.114815 9.426781 -18.62116 -7.7608657 -7.8218813 2.074306 -0.25507873 -1.5318452 1.4391892 12.552286 -7.66295 -6.442199 -0.17412846 1.7419943 19.218618 -5.7427745 -6.5552635 -7.3007655 5.561769 0.561467 -2.0337083 -5.685876 11.454191 -2.1966107 -0.3927216 -7.960047 -5.110424 1.438883 17.190088 9.351992 4.7874255 1.2597363 -1.9247483 6.4003534 7.3624773 -20.720394 -6.4999723 -3.953111 -2.1680012 -11.939612 -5.335506 -4.269487 5.64987 -3.2091422 11.675757 2.6143162 10.638837 -7.419221 -1.8228915 6.4672 13.266171 -0.91881996 21.394129 8.156399 -3.7278283 -12.61156 0.6636784 1.1531674 -1.1710473 -3.8894756 -8.781655 1.4085045 13.155127 -8.764627 0.9605731 -7.666073 10.974006 -4.1922607 15.150615 -5.1755314 15.336595 -6.0913343 3.0576177 -16.528986 -1.6274234 8.391654 7.4871454 7.7597475	3,8-dioxooct-5-enoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,8-dioxooct-5-enoic acid. It is an acyl-CoA and an aldehyde. It is a conjugate acid of a 3,8-dioxooct-5-enoyl-CoA(4-).
92436416	5.934948 5.1269703 0.08550371 -5.871747 -5.8702426 -5.1318545 -6.7698846 0.35837716 -4.146259 7.283659 13.011111 -6.718543 5.63835 7.72719 4.7577205 -4.781099 9.194499 -1.7245028 -11.041746 3.9361472 -0.5709687 -8.449388 -3.137713 -6.8547254 -7.673988 1.1572709 6.5428467 15.725538 -2.8854856 -8.904562 -1.0071491 1.4999752 -1.4031458 5.1263413 12.018862 4.5513244 2.6182306 2.1815896 1.1686414 1.8821546 0.14962795 1.658781 4.855849 -4.767971 -0.8102769 3.0691543 0.04740706 -2.2277842 -0.023240566 0.06284859 7.2837424 -1.4183408 0.49532026 2.9981394 0.72199464 2.6071973 -2.8241959 3.86502 0.8910344 -2.4796445 4.768814 -1.7503158 -1.7711449 8.593844 -3.6432934 1.7933388 2.4051957 3.3635235 3.6167612 -6.862772 4.730271 1.1208286 -10.739577 -2.288536 -2.1852899 -3.571801 -7.5340652 8.435986 6.2055182 5.528309 -3.5359204 -2.038235 -0.62046033 8.444804 1.1323948 -2.8620265 -5.1415935 -5.2846084 7.459427 -3.1434655 0.74336284 -0.99097914 3.7820048 3.3018703 -0.688792 2.2537448 1.2997999 0.114385754 -4.4995522 -0.38867372 4.6500745 -8.087453 -5.6079173 -0.8587477 0.6200199 4.7406487 -3.2881916 -3.470219 1.7018833 3.180395 -3.2620392 3.4775074 -7.4276924 -7.6777506 3.222751 -5.784234 -2.729926 5.495545 3.8790538 9.986763 5.4244604 -0.6963433 5.459543 -1.1779678 5.8899374 -11.326216 8.264701 3.7264433 -3.5264878 5.8715305 1.1226044 -1.3042419 -10.53251 3.2843575 6.9861317 0.36569598 0.4712841 -1.489254 12.460302 9.320943 -2.2016783 0.6262349 -0.2687597 4.2849 5.5481634 -14.804033 -7.2930107 5.663393 -3.8364859 -2.9270773 -5.096621 -1.3760175 -9.2232 4.726839 5.9743423 -4.437034 0.013160244 5.992996 9.158081 -6.411039 -6.6983943 5.738345 0.080521375 -4.134998 0.32012185 1.6322435 5.2679915 9.065934 -5.506187 -1.6762238 0.3880633 10.003699 -0.22641122 4.249994 -4.178833 -0.35308814 5.0819 5.86712 -1.9179925 0.087794036 1.0003513 -1.327498 -9.345179 -1.480679 0.8357704 -0.77442795 -9.137272 1.520783 -1.7035496 -0.08542542 5.8451495 6.3939753 4.628433 -3.820877 5.9103394 4.052225 9.595616 -4.313355 4.568858 3.5295682 3.3899684 2.3061774 1.432419 4.8672457 -2.3545287 -1.0593221 4.7368364 -4.7731743 5.5822673 -0.56678724 -0.48784316 4.278485 3.078211 -3.5299861 5.9795685 -1.7639636 1.1216427 -3.9628992 1.9983411 1.2458811 2.8529809 2.9374459 -7.0126543 1.8243243 -4.228218 1.6971608 -0.43791163 2.151401 1.4759233 4.3309617 0.9264331 4.80324 1.2924039 -4.810839 0.349669 -3.0235066 -1.0999739 -4.205944 -4.994359 -8.412213 -3.4948616 0.8125351 -2.3525133 -1.2990139 -2.3475523 2.5606349 -2.527965 2.8956842 -4.7285414 1.2601936 2.3196204 2.5344799 -0.9211257 1.2276086 0.3066725 -0.44024554 5.8622146 -1.3683885 -0.8475546 -4.013514 -2.498716 -3.981238 -6.642804 -1.2432535 -5.408684 4.3136425 6.634023 1.2288327 3.878898 -2.0041482 -2.1910312 -3.2145393 1.2345092 6.2340646 -2.2354705 1.9686947 -0.8376662 5.5987177 1.2951012 -2.4952002 -11.046259 6.2800493 -1.3878307 0.50752425 0.4599731 -0.53260165 -2.9832466 1.0954332 5.7159967 5.992963 3.9179306 0.75323045 4.6723037 1.6247122 -3.538248 -7.228249 0.76031494 1.7096121 3.3363676 4.285703	(S)-all-trans-4-hydroxyretinoic acid is an all-trans-4-hydroxyretinoic acid in which the 4-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (S)-all-trans-4-hydroxyretinoate.
161828	-5.4112988 21.42599 10.663002 -2.9919083 -1.4848067 -47.02186 1.0710737 -0.019768044 22.803335 8.176669 2.0440855 -15.134788 -22.504704 19.790623 10.822245 -6.225156 10.731127 -16.975441 -58.457844 26.452696 -15.987948 -31.084188 -23.17263 -12.3305645 -22.838974 6.6549363 5.1672544 15.138695 2.3832977 -13.616409 5.850608 -6.1937428 4.421433 20.013432 41.03624 1.6930954 -11.318362 22.769299 1.4980164 0.76859576 -25.621477 4.093976 -6.8498683 1.259548 -7.764162 1.812037 -1.8473078 16.558949 -3.216279 46.752262 17.41596 -4.869572 21.432446 1.5855169 31.95615 1.2891634 -6.877944 20.725758 -9.61922 -6.1928277 6.3602247 -19.544722 3.7767568 15.235953 -12.397794 -1.4197026 10.386204 9.155238 -3.0864563 -17.800102 1.9879748 13.621436 -18.266382 10.737773 -1.2462047 -12.519551 -35.07688 26.61104 -3.299961 7.9804087 -19.167957 -15.812477 -9.02418 6.793348 11.594452 -6.3094673 21.131025 7.890354 20.154482 -7.866702 -1.5843635 -5.021189 -1.8056638 4.1694965 -1.099994 -8.9398365 15.069389 8.630215 -1.7399489 -6.3607545 21.9096 -0.719307 -29.78128 -4.0624204 19.130943 7.668964 -2.9042075 8.847997 4.138322 6.7659426 -15.71844 10.049639 8.055779 -6.0805693 31.950665 -20.306501 -13.452528 11.454956 23.343145 18.762924 22.598438 9.741852 -29.015388 -6.3903103 12.242786 -43.341003 34.534824 20.591944 -28.515251 15.085198 1.6072296 8.539392 -24.17398 32.50301 47.691612 8.2651415 11.0465145 -7.929982 33.83243 26.957417 -20.723116 0.21675587 9.972766 10.907195 50.23677 -17.73963 -16.901934 34.360023 -27.099228 5.3556204 21.280134 8.611452 -24.02687 8.113207 0.32285753 15.526295 39.23966 23.222052 42.662674 -9.679403 -38.31299 3.7909868 -16.24245 -3.5700984 14.015942 -3.9152846 63.169323 13.509231 -19.25214 1.5783556 14.986084 27.059692 16.930285 -9.034368 -9.083542 3.5250132 29.672377 26.76439 -7.835481 -8.318017 -24.469082 4.339313 -23.850622 1.5364101 4.438685 -7.994992 9.036845 -18.43956 10.156592 -0.82868606 14.738945 14.646101 4.622571 12.953123 2.1993854 17.66721 4.558424 2.887635 4.094192 3.6862488 4.083325 0.04088664 13.936718 28.017405 16.22379 -2.1205564 -8.855192 1.2429295 1.2571539 17.472527 7.6794043 -6.2823386 -17.626692 -8.649728 -13.301463 17.418936 -4.3061976 2.0215902 13.065525 -16.399437 -7.3401136 -4.0740895 1.6094536 21.210316 -10.666287 -20.527418 -22.498264 6.395198 8.169382 12.620925 1.6973903 6.4595256 6.8428936 5.2420993 -2.6953187 -2.0208259 25.44864 -1.1118622 -31.924017 -14.264668 -9.099651 -6.0696397 0.055735767 -5.889434 23.087194 8.174896 -1.3292496 -15.925103 -6.374809 -1.448214 8.838122 7.869588 -12.917506 14.3484335 16.54212 15.443551 0.78824073 -31.856436 -15.310528 10.890148 -14.53281 -14.750101 7.0989428 -2.548529 4.9714136 -8.482307 18.106876 9.744441 22.04824 -5.6760945 3.1961994 0.63943934 -3.4178977 -0.37874517 36.915974 35.912014 -2.108706 -16.137005 15.686616 12.657397 2.0277472 -6.7366123 2.535593 2.004172 26.28525 -17.758448 -15.215929 -8.614112 28.590214 9.841214 8.623751 -10.893734 39.55108 -7.7273293 8.73157 -31.154459 -7.573995 -8.14696 18.891598 8.122127	Maltohexaose is a maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It has a role as an Escherichia coli metabolite.
57339215	1.7111408 4.2389007 2.9749742 -7.515354 1.6120377 -5.905122 -3.1370463 5.200595 -5.7700133 3.273469 6.3236804 -9.878818 -0.33203498 -2.6269708 -2.2978816 -3.1083994 -3.6431785 4.2736454 -9.188405 -0.28666794 -7.183136 -4.348653 -1.0809019 -12.557541 -1.7959838 8.271801 0.863113 6.797646 -4.7469125 -5.314081 1.9884042 -6.0201125 -1.820387 5.4666624 7.118145 5.6371665 -5.756384 12.855398 -2.836866 6.2879143 -3.0010004 -10.557274 -1.1260499 -1.9884522 -8.810823 0.43659347 -2.4511285 4.30953 -0.99092436 8.249564 7.225779 3.143809 5.6310687 4.7434134 4.2377915 -6.8981185 3.228959 -0.58722067 -0.06532623 -3.0565593 -2.1056917 -10.8572645 2.7523634 12.284639 5.3373957 0.422297 -0.22360322 -1.4124169 1.6152073 -1.8692389 -0.92069644 -1.235761 -3.6142027 5.206345 -2.6917036 0.81928825 -0.80622315 5.8062863 0.64427805 1.6983976 -7.1314797 -1.9443474 1.1167334 6.944623 2.7965255 -1.8096744 5.772665 3.586122 11.826698 -3.7365491 2.8415346 4.86633 4.2805037 -1.862664 1.0952768 0.85102093 0.12848979 0.9792684 3.7489338 6.8519206 5.6046376 5.2022777 -5.1874785 -1.6629567 -6.849856 3.8138535 0.82786703 4.180525 2.9135554 7.670573 -4.6030536 3.8124845 -7.120432 -1.6447594 3.2883115 -2.208599 -2.3077164 3.9742837 6.813424 8.924715 10.899089 5.0579123 -8.813257 -0.35559055 2.616274 -12.35753 6.516134 10.947036 0.52432954 4.1996455 10.599182 -5.1538086 -4.0265236 4.059462 6.6024957 -2.6687388 4.026141 2.4316766 13.776754 -1.9502593 -7.355976 0.9526198 2.0319746 5.828607 11.270487 -13.754675 -4.039616 10.386112 -7.1071267 2.146657 3.0457175 0.74986374 -7.735315 3.002868 -4.051365 3.523117 6.328138 10.104753 13.247923 -0.011363093 -8.362048 1.9087895 -5.3950596 -7.527048 6.984518 1.2785518 6.602981 7.1490936 -3.967 8.243908 3.3304024 9.543166 -1.1835986 -0.9136014 -3.0183952 -0.456011 13.87044 6.128758 -12.109722 -14.15453 0.5817705 1.2943404 -5.075418 1.9896287 7.111139 3.5383897 -0.8629228 0.42201087 6.4637084 9.164169 2.63449 12.78798 -4.083246 -0.8639295 -1.067042 2.5008163 -0.009908676 6.559522 5.1584916 1.6677413 -5.302971 0.1143903 3.7895045 3.222916 3.0410557 -7.479773 -0.15488401 -0.09771329 -0.059706025 0.88340056 -2.6068125 -1.3357203 4.1577682 -7.6012225 -1.1439826 0.07713674 -7.0767 -0.76789665 8.417822 -4.6868935 -3.1396651 5.08733 -3.2049825 4.7752576 -16.937012 1.3244884 -5.720289 0.24264073 -7.0705705 8.666732 -0.5481865 2.1628337 -5.3116503 -3.279022 2.3358395 -1.3320189 10.074262 1.2356054 -4.595912 1.4045128 -0.8427938 -3.6284428 3.402571 -2.9508882 5.1064954 3.692951 0.44211912 -2.6729722 -4.889769 7.443427 5.981195 -0.32362932 -0.6705381 3.6064353 1.9711287 -3.7119198 5.0444384 -8.441376 -6.0422325 -2.4360602 1.4716067 -5.049947 0.30329224 -4.0117793 5.7589574 0.5156789 2.0585115 -6.20446 8.897745 -2.978812 -4.264703 -3.7336648 -1.056121 1.1609981 3.1914632 10.609763 -3.626659 -4.5297675 6.280169 -4.029446 -4.5105987 -0.95131034 -3.170844 -2.1084445 10.040159 3.1175778 -0.15036137 0.50400954 7.2246704 5.5297112 7.9407306 2.381637 6.6845894 -2.3337 2.565336 -9.037425 3.886533 -0.6456518 4.718357 5.2542176	C20 sphinganine(1+) is a cationic sphingoid obtained by protonation of the amino group of C20 sphinganine; major species at pH 7.3. It is a conjugate acid of a C20 sphinganine.
57412268	1.5809869 7.818603 -4.059521 -0.13491929 -3.4867318 -9.292229 -12.68173 -1.7902775 3.5492363 4.66604 6.893236 -8.576378 -1.586052 17.484161 2.3908904 2.9423382 10.193231 2.1339495 -9.236856 8.804732 -2.6012235 -2.9234946 -8.272837 -4.262152 -6.1007466 -0.7918409 -1.2446139 14.135833 -3.173018 -3.4320107 3.9036057 -3.683916 2.6137471 6.9567847 5.48394 -0.0698525 -0.44746596 4.122403 -5.395663 -3.2289152 -4.369904 4.9100924 7.4916334 -1.6983265 1.3168465 -9.405101 6.4265003 -6.1413374 -0.055919394 1.0659714 8.208027 -8.4486475 5.166005 1.0813942 -1.5831376 2.4582865 -3.055884 0.8219712 -5.0256715 -2.7653756 1.7769251 -3.378686 -8.40534 10.504097 -0.6683543 -6.3251038 1.614222 4.466797 -0.27932593 1.591006 -1.1468958 0.90091443 0.9832802 1.1538253 3.479939 -5.478742 -7.2100334 13.343903 10.623187 9.964978 -1.0238137 -5.0992665 0.5443263 7.7396636 0.62267405 -6.4029927 1.701745 -4.7178965 16.667551 -8.531346 -1.7552191 -1.7911886 -0.86123616 0.4560196 -5.211216 5.4639606 -0.32362846 -0.8496251 -4.4679384 -1.1018015 -0.47335088 -8.790319 -10.487562 0.46138814 7.283349 4.768793 -0.5673983 -11.295105 -4.2198753 8.526369 -3.467962 -1.0299889 0.7001384 -1.372848 13.151466 -4.926215 -1.5055099 0.36848345 6.8771057 4.9979563 2.8984494 0.5872979 -6.261114 -0.3391524 10.850211 -12.911226 12.635875 6.02258 -4.131393 7.4578557 2.9000344 0.088991925 -11.527929 4.1897597 14.909223 4.9662313 6.0552955 3.7403066 4.9043136 10.834936 -3.6549547 -0.69467306 1.0688303 1.7747078 6.4734964 -2.8218448 -6.6550155 7.833357 -4.1451635 1.9505118 5.604713 -2.2668283 -10.771879 0.3270499 0.80226594 1.5079522 7.315973 3.2421732 4.639682 -4.3959494 -10.230284 -0.1943802 -11.035896 -2.2755792 -1.8190899 -6.0643883 14.332748 5.6041656 -8.464719 -5.737747 0.54966384 1.0575207 8.10913 -1.0590473 1.5981337 -2.4481966 1.2879531 9.631148 -4.082921 7.8031344 0.47888333 3.6722481 -8.293304 -5.849358 5.0673194 -4.867178 -3.68105 4.3118896 0.7146442 3.1210897 7.310692 -0.9298621 4.036889 -1.6859739 -2.6729712 4.315774 4.4396086 -3.6105971 2.7045472 3.9549675 6.4666524 -5.214088 3.2565155 5.8205 6.975066 5.01336 2.676801 -5.210243 3.6549916 6.013712 2.0659356 0.7520232 -1.812027 -1.8272126 1.0987568 3.1290617 1.613281 -0.2900026 -3.3988905 -1.9257278 8.197276 -13.056748 -3.6868753 -2.0290918 -5.5623693 -7.9975333 3.0121117 -5.02599 0.21813393 -2.4404612 4.621125 5.2223806 5.8477755 -0.94798344 0.7489319 3.6024377 -0.21797575 3.0109289 -1.1945885 -3.3815815 -3.1468744 -9.958649 -8.345938 1.6978046 -1.9216458 -3.2137256 5.0049853 3.7182727 -2.5869408 -4.3477893 5.780945 7.804657 3.7132742 -1.2437489 -2.8928664 2.790123 3.1485293 -6.7861066 -0.5382348 -3.2498565 -3.2052417 -3.602005 -6.875383 1.569927 -9.117854 -4.6391087 -1.9717453 0.15876721 2.0350873 3.2612486 2.439404 -5.034849 -1.7614789 11.402002 12.427537 -3.4471607 2.9798656 1.3989017 -4.6853185 -5.084965 -13.86613 -6.2455997 -8.106979 5.2517376 4.968977 -8.476006 -5.077256 -0.29544044 7.0817733 0.41349375 0.1659983 -0.324606 16.52836 -2.6481943 3.3726838 -9.484173 2.1241496 -4.6096005 1.4030821 8.456484	5-oxobrucine is a monoterpenoid indole alkaloid with formula C23H24N2O5, originallly isolated from the seeds of Strychnos nux-vomica. It is a delta-lactam, a gamma-lactam, an aromatic ether, a monoterpenoid indole alkaloid and an organic heteroheptacyclic compound. It derives from a brucine.
118221163	-2.122977 8.628504 -3.0819373 -6.5538735 5.231171 -9.328233 -11.161965 6.328367 -5.948914 4.0372577 6.932241 -7.280162 2.7897513 5.01043 3.403982 -3.722975 3.0294132 1.2361445 -11.2833805 5.581585 -8.217176 -3.4777844 -1.1828263 -10.597653 -0.02373302 -0.41763636 1.5162104 8.316394 -4.126983 -6.686407 -0.59261554 -2.5472312 4.123144 5.050076 -1.7039969 6.9411764 6.332953 4.4988194 0.9686306 1.6871778 -5.4381013 3.9028823 3.1541762 -4.9285645 -5.3551908 -5.3948493 9.156324 -5.182748 -2.1015573 4.704327 9.128053 2.3081625 5.4628897 4.387051 -2.0789275 -2.326637 -0.7866231 -6.6321473 -5.9636602 -1.1143057 -0.50146794 -0.8925876 0.64925784 1.5506185 -2.3256283 3.8078713 0.522302 -0.14691712 -0.7235413 4.7307377 -0.38664332 3.7109203 -4.5786 1.9545187 -5.297982 0.45845568 -5.8341517 5.3077846 8.12322 9.395486 1.5219523 -5.347219 1.1603421 0.41422418 -0.2279031 -2.9943233 1.4844791 0.08766037 10.374207 -2.563802 -5.2309656 -7.3517885 -0.9036711 2.781676 1.2378703 -0.3875742 1.8884399 -1.9268187 -9.042422 0.49526012 -1.6483041 -2.9712143 -6.0726876 -4.673077 3.2164772 0.90031254 1.4198371 -6.216743 0.735162 4.7178407 -5.639621 -6.114471 -6.5247545 -2.7606897 7.50345 -5.6110854 6.168427 4.527378 0.83857244 7.213001 3.386135 -4.9042597 -7.6693 -1.9248104 10.169781 -8.246546 9.686674 9.172349 1.7718818 3.286218 9.999789 1.9146223 -9.808613 5.9563007 8.690455 4.1245966 -4.82031 -6.7778087 5.125145 6.1891956 -0.54550517 -1.1055638 0.577725 5.0240626 11.856868 -13.241744 -2.1840572 3.9672155 -11.397824 2.9638767 12.847302 -6.039376 -10.992427 1.6641209 -3.3878467 -0.6399127 7.029305 1.7553976 3.0607288 -10.103065 -4.300018 -2.6970153 -6.118187 -4.7097273 7.2810745 -6.9242086 15.538435 3.9589431 -5.356855 -4.1837764 -1.6283274 -3.8382113 11.353422 -0.50951463 5.7898593 -6.3419747 7.056162 0.27331764 -8.168754 -2.0085034 11.761953 -1.558054 -5.3524737 -1.6802878 8.29285 2.0617125 -8.309811 3.4545503 -1.6527977 2.0135121 13.520886 -2.655457 -1.0075446 -3.5549047 -6.3357444 -3.6619666 3.3786786 0.9550808 0.18453437 -2.0806828 -1.1325802 -13.039459 1.1068164 4.554615 -1.6673 3.2572808 1.9657352 -0.29309145 10.118549 5.917267 -2.1446862 9.885174 5.119583 2.901227 6.7932224 3.82475 -6.838249 3.9153721 -1.7527522 -2.8508394 4.681566 -11.047307 -12.68831 -2.2432027 -10.186317 2.7599647 9.11827 -2.7851124 0.41238233 -4.2321787 0.20323646 13.278091 -0.3264453 -5.385652 -2.3509216 4.8317995 -0.3667665 1.2079405 3.2077732 0.9676837 3.2098284 -4.6990557 -4.833541 1.6217511 0.46730226 -5.309196 7.3706284 1.040424 -6.548561 3.3026764 5.308519 7.9251313 6.6455007 -1.9817195 -8.660928 0.9167395 6.8976083 -7.0328717 1.5585035 -8.727432 -0.7135592 -4.4022107 -6.0365787 4.3044953 -7.3728147 -2.507732 -2.7105374 3.3933926 2.0791278 4.755985 1.801744 0.26622984 4.3885994 9.977437 15.361143 -8.331553 3.3741708 5.2538934 0.0628064 2.2902808 -9.026587 -8.604694 -4.624503 9.558188 6.9392986 -3.2789953 6.3559594 -2.1226723 3.9967265 -3.6701133 6.822471 1.3026472 8.503011 -2.917516 2.998712 -7.4308734 3.499116 2.1425247 0.6325883 6.1336384	Pyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate is a member of the class of benzamides that is entinostat in which the hydrogen that is para to the nitrogen of the benzamide moiety has been replaced by a fluorine. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a carbamate ester, a primary amino compound, a member of pyridines, a substituted aniline and a member of monofluorobenzenes. It derives from an entinostat.
4881	-1.8925391 8.409599 -7.1985564 -1.3231789 0.17752536 -12.745384 -6.581184 4.790397 -0.8037873 6.9167967 11.901407 -13.29606 -0.14926589 14.447125 7.73288 -3.688823 6.1805325 -1.2170825 -20.758913 8.301811 -9.280946 -6.6464005 -1.5567755 -6.5596 -3.988194 -3.1160214 0.032154404 10.199465 -9.352965 -4.9976015 -4.541703 2.2490008 3.1381543 9.28753 2.8076735 9.707394 0.90040874 6.289417 0.037225932 -2.3595824 -2.925732 1.3919137 -1.4315962 -2.649728 -6.553052 -0.16904077 12.758141 -8.493681 -2.8032568 7.750067 7.123022 2.35925 7.629362 7.1793575 2.9001744 3.8524225 -11.140422 -1.6544003 -7.7458835 -4.4569907 4.201699 -3.8288999 1.621016 4.039112 -6.797202 2.2164104 1.9891231 5.2951317 1.3694506 3.4049199 6.07571 -1.332925 -6.2914877 1.1074494 -3.3425887 -3.8560104 -10.951516 10.960381 13.612955 13.649023 2.7059739 -9.2315035 -1.2452232 3.7049384 -3.8146198 -1.4495212 -1.3259809 2.7683775 10.791649 -3.6621346 -3.3816912 -5.0292425 -2.5165272 0.8544179 0.21096389 3.9618487 10.987003 -5.055755 -3.3951073 3.7039373 -2.6809275 -2.81788 -13.3668995 -1.3624322 4.313649 -1.9662681 -0.31125858 -3.6807866 4.9456706 2.4327621 -15.430345 0.6188633 -3.7678614 -5.997555 7.340174 -3.207289 3.4137397 1.5383542 -0.47165096 13.191553 8.509238 -1.4399536 -11.56054 -8.464223 10.253592 -5.2989397 12.637553 4.656494 -1.6337386 7.3534546 6.612286 -0.26790953 -8.588315 5.7742476 9.620019 -0.4554624 5.428872 -8.108188 8.520317 9.0109625 -7.3125877 -2.8712213 -2.4519439 3.1935298 16.043276 -7.050681 -7.4454784 8.687134 -9.925398 0.16855875 13.299287 -7.244029 -11.577715 -2.913151 -2.998012 2.6720064 9.114753 4.0682616 4.7667913 -5.3215947 -3.3494918 2.062657 -10.725006 1.0685464 8.026199 -5.719075 14.0681505 3.130418 -5.1327186 -5.8442235 5.1997705 3.5096345 10.712903 -2.5609672 -0.106058404 0.75485784 12.850791 5.2666883 -2.1984253 0.18167692 3.571224 2.815151 -6.1797113 -4.0581594 6.2490344 1.237216 -3.7043319 3.4277618 2.160271 -0.945081 11.981904 6.197626 5.372845 0.50870365 -5.4241195 -1.3485277 4.7733326 -3.1044796 -3.5242853 -4.6477876 -3.97104 -15.870375 8.004473 7.0394626 3.0659935 6.6551304 -0.026700601 -0.935527 11.995723 9.011656 -4.9644027 10.326642 2.0611565 4.251085 4.3710175 2.1937518 0.98233116 4.8122478 -0.5522598 -4.3992085 -5.214837 -11.02126 -7.9431744 2.466732 -6.6908526 -4.802526 8.207414 -2.9007466 4.7913446 -4.493981 2.38879 13.297326 0.59390044 -0.82450384 -3.3725166 1.1765913 1.3618206 -1.5715649 -1.9510174 -1.9925461 1.4342347 -8.008596 -3.3356857 0.3280428 0.4275439 -1.0564907 7.490483 -2.4728868 -0.5748647 2.5348933 -0.25522578 7.9066744 6.0694494 0.73431194 -7.7916055 -0.7879828 3.3049965 -8.973196 1.9390576 -4.533106 1.9972403 -7.5743313 -2.639462 4.1110783 -6.7058153 -2.078344 0.75931484 4.160834 -0.85855305 6.644863 1.6039418 -0.74842966 2.6436682 10.531952 13.580194 -3.0560908 4.1998763 0.809409 5.6425123 -2.0544071 -9.846744 -9.10107 -7.5160537 8.347613 12.427108 -10.841264 9.908652 -1.375842 8.442869 -0.071033746 5.104988 -5.763711 10.302717 -3.987457 0.8638976 -4.0070543 -1.2119069 5.045443 6.619306 4.075829	5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid is an arenesulfonic acid that is pyridoxal 5'-phosphate carrying an additional 2,4-disulfophenylazo substituent at position 6. It has a role as a purinergic receptor P2X antagonist. It is an arenesulfonic acid, a member of azobenzenes, a member of methylpyridines, a monohydroxypyridine, a pyridinecarbaldehyde and an organic phosphate. It derives from a pyridoxal 5'-phosphate. It is a conjugate acid of a 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate.
10998630	6.167734 1.4289641 -2.643874 -1.3972793 -4.189898 0.63663757 -5.448309 1.2008249 -0.068973765 7.084304 2.5459008 -1.005582 2.322744 11.8659 3.0966587 0.0054415464 9.506155 -1.8200265 -3.6923516 4.4628687 -4.7472844 -4.1958413 -4.5631976 -2.9970694 -4.5851045 0.507588 1.0762573 11.04777 -1.7115889 -2.7312362 0.5985774 1.2330148 0.99854326 5.9021654 5.4836955 1.0405326 3.778333 1.6765368 -4.2623653 1.3141569 -2.5573742 2.1167088 9.610905 -0.9298086 0.13242047 -3.3552036 5.5284147 -4.0146627 -0.7966609 3.3814301 4.3457236 -3.1203337 4.424788 -0.7502678 1.8350227 5.660946 0.4575566 1.3494616 -0.4749684 -0.016022831 4.9695125 -5.0505958 -1.3552121 5.865249 -0.795212 -2.0664892 -0.35870254 2.3365488 0.5256841 -0.43165538 -0.41755807 3.3238506 -2.4088893 -1.8365802 2.7543445 -1.3818684 -0.89977545 4.219005 5.332139 2.1723979 -1.574003 0.18312532 3.6162894 4.828974 1.9161538 -4.2309375 3.1100335 -3.740253 9.534366 -4.085226 -0.49911642 -1.1785719 -0.5448096 2.2317243 -0.8758205 4.5128493 -0.6272147 2.6598997 -2.2933826 0.7298918 -0.06506601 -6.5329633 -2.651552 0.26273623 3.2517953 0.73709506 -4.6011934 -2.2041066 0.3838653 3.278925 -4.369397 0.22905666 -0.80658084 -1.840758 2.1611419 -2.9488618 0.69210124 -0.652619 3.8441513 3.8593225 0.92692864 1.22406 0.20298979 -1.6833571 3.1979644 -7.043084 4.802783 1.3450683 -1.5716553 8.03785 3.486106 1.5681971 -7.7006464 0.57127666 4.942858 2.2173214 1.8050951 3.8982942 4.115949 5.5951047 -4.666307 -1.1594998 -0.5961069 3.5736325 1.4765668 -6.1546154 -2.737199 2.8661637 -5.3118453 1.8664851 -2.9126923 -4.4416976 -5.980771 3.424217 0.87355256 -2.0915549 0.9267439 3.325405 1.9810255 -2.6910288 -1.9031286 1.0468847 -5.512221 -3.313216 -5.0671782 0.016544715 1.5090628 2.8162065 -1.5166512 -2.936374 0.22534725 2.5588844 1.1533723 1.6274315 0.13456377 -2.3044624 -0.9083794 6.3989244 -0.46925583 3.2201989 3.5131474 2.1778226 -1.504265 -0.06501324 2.4437695 -2.4605503 -2.766488 1.5084307 -1.32185 2.3008747 3.5377455 1.6369913 2.486823 -2.5998979 0.9475651 2.1083615 0.48958823 -3.5482297 1.1106489 2.5426614 2.98568 -3.016084 3.9472868 3.3631 -1.3586655 2.9989228 0.7488962 -2.5154827 1.9799179 3.8456426 2.7966897 1.3926846 -2.5899005 0.42499006 0.7746986 2.6927967 -0.24736643 -0.13525075 -0.65036607 -0.7936518 4.0047665 -3.780287 -2.1558142 -0.6246295 -1.7677524 -5.8608027 0.16201875 0.15267208 1.0533812 -0.25489247 1.1673487 0.74865866 5.103225 -2.6311674 2.3938143 2.2835245 1.3879796 1.2035143 1.8624198 -4.8909206 -2.3580203 -1.3900465 -1.7567456 -0.11340315 -3.0240054 0.7241984 1.6721244 2.3281152 -2.281689 -3.4608083 -0.14002338 6.0064716 3.5109265 1.3233474 -1.611602 2.8426294 3.6649992 -3.4762466 1.403591 -0.20339416 -4.918464 4.48193 -5.429288 -2.2692728 -6.710643 -3.2704232 1.1610376 -1.5504631 1.5454844 2.6625135 -0.25338048 -0.5894411 -1.7069707 5.1435537 2.0119586 -7.745245 -0.89362776 1.8270888 -1.4615808 -3.2628736 -8.335913 -1.1475155 -4.2571454 0.9783474 1.3027241 -6.398267 -5.2822986 -0.91923463 3.322678 3.3840368 0.97617626 0.4637779 7.958928 -0.6718811 -3.0957363 -8.620469 1.5065687 1.4266453 -1.5248516 2.9860222	(2E,6E)-hedycaryol is a germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11. It has a role as a plant metabolite and a volatile oil component. It is a germacrane sesquiterpenoid and a tertiary alcohol.
135783053	0.80450946 7.6568003 -2.5962646 0.08538465 0.6616501 -6.942773 -4.1721864 3.9628046 6.0888305 3.0770817 2.5007274 -6.280641 -2.4993207 11.013722 1.3497436 -0.23692293 3.864279 -0.9479716 -14.353037 4.062792 -4.2648807 -6.428605 -6.959227 -3.2365415 -5.8179193 0.10437096 -0.6961229 5.600171 1.2832359 -3.81629 1.5119455 0.77653134 3.8047554 6.2338953 8.533296 1.2117981 -0.18781649 3.038552 0.40305412 -4.1670012 -1.8855016 1.3838491 0.12715855 -1.3609691 -3.5540526 -0.3666188 2.6515396 1.0041176 1.1839697 4.361029 4.912958 -3.4994025 3.062518 3.3387208 2.9866688 -1.7563611 -1.5201848 -1.5429672 -3.8208313 -1.9267191 0.9230874 -0.7280785 1.0827363 4.1751695 -3.8778732 -1.60549 0.13610066 5.631471 -0.93699867 -0.87619185 0.42111257 1.109778 -6.2330446 -0.9918549 -0.22558102 -0.35830685 -5.474674 7.061743 5.055144 3.0370357 -3.0911891 -6.0375237 2.5494027 3.6013923 -2.2367163 -0.70033425 4.0663877 1.0544617 4.1150427 -5.865621 -1.4218745 -1.6647768 0.43072283 -0.048117325 -3.0597417 0.8318736 1.737801 -0.95187616 -0.996801 -1.6618544 0.6113117 -2.055387 -7.966766 -0.2737731 7.449573 0.21291342 2.1194434 0.8293719 -0.71931326 4.309018 -4.5208764 -1.0245488 0.13981825 -3.1729863 10.327069 -4.8604374 0.86441 1.4116342 7.6762185 5.2430763 5.274184 -1.06703 -11.490025 -3.5080814 6.5284853 -5.5358434 11.579102 2.454781 -3.5161495 5.7996297 2.1674633 2.3071797 -10.240945 5.9213195 13.356207 1.752192 4.178068 -0.95380616 6.652772 9.504724 0.123616666 -3.387443 1.3697975 5.858273 7.986666 0.7247177 -4.944081 9.046626 -8.29459 0.51907873 6.2006726 1.75746 -12.860667 -0.52827054 -2.194899 -0.558495 10.219387 3.7706227 3.9270673 -6.0534096 -3.660892 -1.4647732 -9.833703 -2.366287 0.47299993 -6.235976 12.903811 4.4620137 -3.6329145 -2.4422693 0.6303264 -2.32156 6.792934 -4.020763 1.8346889 -0.8798132 4.1958656 2.2264977 3.3736916 5.2249107 -2.3312838 -1.3154253 -1.3125032 -1.6093692 5.350378 -4.166616 -0.08592539 -1.6195031 2.0051165 -3.6979558 7.695333 0.8519701 -0.93629783 -0.8880825 -3.5740483 3.665016 -1.020575 -3.57216 -0.09309379 -0.2531047 3.2749119 -4.2969947 3.43883 5.136443 3.2215767 2.8987877 1.3164383 -4.9729433 5.064411 2.8938408 2.3642726 4.818935 -0.08154845 5.5523124 1.697505 5.4739757 3.346582 3.0050426 -2.0402057 -3.2629309 -0.05899243 -12.924078 -3.219475 1.8575598 -5.836295 -5.6723967 -0.60266614 -6.1205254 3.3115997 -4.2004266 -0.36201736 2.5851693 1.368571 1.3694464 -2.5006227 1.127443 5.206204 0.16617021 1.7483555 -1.8987486 0.72537136 -7.6938987 -4.918924 0.31778255 2.3386528 -0.83531123 2.7192605 -0.90263265 0.0054153427 -1.3079838 5.4559627 2.34872 1.0383706 2.9343133 0.465108 4.4912853 1.2149639 -8.67372 -1.865909 -1.4252782 -3.1658819 -2.0439327 -4.040956 4.003013 -3.521137 -0.7056526 0.6915541 0.44322604 2.1948652 2.180246 1.7000452 2.6717837 1.5455687 1.1912254 8.989972 0.9919435 4.7544284 -2.9320195 -0.55014694 -0.3071629 -0.7222107 -4.800922 0.3556705 1.8854382 2.4364297 -6.107907 -3.1635242 -2.8214116 2.7427752 -2.41303 -0.8942562 -3.0859976 9.521103 -2.5804305 -0.4877626 -6.527251 1.1259638 -0.11803291 -0.8453368 0.89601105	8,5'-cyclo-2'-deoxyguanosine is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of 2'-deoxyguanosine. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aromatic amine, a bridged compound, a diol and an organic heterotetracyclic compound. It derives from a 2'-deoxyguanosine.
56927787	-6.182863 24.02487 -1.7532728 -23.523794 -5.586706 -32.28011 -2.2724502 20.198893 -5.1241817 0.2565687 13.348536 -28.227728 0.3738359 5.4683385 -3.2395592 -13.319373 2.8713498 0.93755996 -35.759968 18.677473 -27.686695 -26.476933 -11.675899 -27.453253 -11.741892 8.4207115 13.094183 15.582244 -15.995041 -28.82773 -4.0320244 -15.555585 8.452668 27.638885 13.5360565 23.51082 -1.872049 19.158659 -2.3646388 25.709955 -9.355282 0.26892492 -5.2522807 -11.199875 -31.251673 3.6889305 5.0358477 10.327645 -9.565999 20.584051 24.705725 7.169106 6.605584 19.977467 18.823172 -4.6346164 7.9754343 0.46111763 -4.7127547 -8.356079 -3.1134944 -14.414385 20.066147 19.434164 -17.9568 13.771203 16.025442 9.069025 5.521666 4.8726916 9.262049 19.23437 -22.576832 3.1815813 -16.190247 -5.815505 -19.930271 8.055767 8.756525 22.553629 -22.737436 -23.601118 -2.6221526 16.273174 10.967883 -14.075193 2.545091 19.569622 25.56395 -4.6542845 -4.1230326 -3.8512392 2.024919 16.312248 -1.1956954 10.69089 7.459323 -6.1375313 -14.952843 6.044954 6.2789807 5.3928366 -23.514156 -18.26487 0.4796539 -10.021079 -11.875584 1.1422145 -2.652816 20.719477 -20.572113 -16.236803 -20.664045 2.3084338 8.579046 -8.520102 3.019946 13.7576065 9.822273 24.696836 13.474981 1.3115765 -27.188463 -7.8062825 15.536449 -21.345007 36.499508 37.557354 -7.657867 12.111067 30.48767 5.777125 -27.036064 20.326195 32.73764 -3.423147 -5.232308 -4.167394 48.38477 6.154502 -4.8368535 -7.9431777 5.0159826 27.402287 38.95805 -36.3185 -8.05709 20.383295 -20.192215 3.043772 14.779707 -4.1980863 -36.025635 7.953995 -2.4035745 1.6099396 32.8986 16.381813 27.21291 -15.535702 -33.267246 3.947545 -20.480886 -20.536428 11.3635435 -24.750694 41.959637 13.9033375 -20.022486 2.5960405 -1.188586 16.578915 13.920846 -2.2744148 -2.2923882 -10.657808 44.3151 28.916595 -26.923897 -29.346786 17.70574 -11.375676 -24.294682 15.241993 22.902927 8.561507 -10.8470545 8.433821 11.085015 14.017104 29.806221 25.269985 8.171929 -16.653965 -10.877421 3.6988683 12.38512 9.988773 -0.9028934 -9.589999 -18.41472 -11.17679 10.937004 19.540274 -0.6493456 -4.001696 11.892865 4.7005444 18.625917 15.260468 8.746355 6.681369 3.4849248 -1.0107038 15.869077 8.467592 -25.37163 1.1050465 18.78213 -2.351545 -2.967694 2.7225914 -21.762306 10.088959 -36.81496 -0.3319566 -4.225544 9.860409 -17.904263 7.746036 1.936714 12.746418 -21.995708 -10.379924 4.538276 0.18908454 17.416973 1.5484437 -7.782438 -0.05425127 8.84323 -6.5201097 -8.120759 -6.1182775 14.964743 -14.364014 1.4448701 -5.356522 -14.797341 9.427235 30.67117 11.781501 1.2524817 13.661432 -12.337435 -2.9583743 26.34936 -14.703169 1.5107223 -7.0526443 6.858119 -24.212702 -9.174931 3.9934263 -1.2752714 3.3897998 10.8163595 3.092851 19.40871 -16.564947 -0.79263234 2.1799505 8.688171 17.698664 31.743956 7.9590554 -4.7217956 -4.209988 -5.872058 -5.2079377 -20.93077 -1.0967755 0.515692 8.815923 27.7367 -4.6597667 -0.5065206 1.3346719 20.856937 -0.5414978 30.628933 -9.639539 27.649769 -19.000082 -3.84629 -23.159678 1.0587206 -0.65800375 20.892023 12.785161	Coenzyme F420-6 is a coenzyme variant specific to Mycobacterium tuberculosis. It has a role as a coenzyme. It is an oligopeptide, a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin.
613500	-2.3196359 6.429933 -2.2693665 -2.9969957 1.4317111 -4.5473423 -8.23079 2.8932712 -4.979173 2.0422962 3.5645132 -3.2040386 1.267189 7.728951 3.9851413 -2.4419827 1.2014143 1.2274631 -7.200065 3.6471171 -3.7888038 0.9477096 0.40936345 -4.5146294 -0.30283716 -1.9187149 -2.3847198 3.3101103 -1.5417522 -3.5606847 -1.8702725 0.74097764 2.6725054 2.3312676 0.017807093 4.803979 3.03603 0.52673 0.40784794 -1.3425789 -1.6634703 2.6256258 1.8913078 -2.6415238 -2.9716656 -2.5631695 7.980388 -3.1219807 -1.0382543 1.5648549 6.245713 -0.045307353 2.6321635 2.2834172 -3.5445733 -1.4961227 -1.782086 -5.0679626 -5.9483423 0.41654244 -0.58915645 -0.0143695325 -0.44640923 1.644681 -1.0321398 2.4994864 -3.228336 0.47996366 -3.0459943 3.7302544 -0.7545756 3.8367152 -2.2437563 -0.8076022 -1.6108472 0.7969732 -2.9523962 5.8247566 4.2897625 6.495137 3.0748284 -2.1054208 3.7498085 0.6791679 -4.0969234 -0.18531916 3.580011 -3.7333448 6.601162 -2.2914677 -2.8597794 -8.580052 0.20999245 -0.11120783 1.0976132 1.9260197 -1.8386964 -0.04357449 -5.8398337 0.76062196 -4.131537 -3.5005646 -3.6414387 -3.4406667 4.8306437 0.5451754 1.1959159 -3.0753376 0.94222796 0.6937567 -1.6786762 -5.0245147 -4.4418354 -4.18294 6.663434 -4.539936 3.5201602 1.6436529 1.3372207 5.311614 0.7942703 -1.392179 -6.250101 -0.75721014 9.132888 -5.0071564 4.009583 3.6601994 1.3530267 0.031531103 5.1489577 0.72482204 -6.7561603 1.0425613 6.683429 2.7869627 -3.122452 -6.665552 -0.49095514 5.617957 -1.3741587 0.08453788 -1.125215 4.680109 8.78357 -4.334839 -1.4461352 0.28430983 -6.420644 2.2003298 10.033841 -5.2383246 -12.514736 2.4851954 -2.1608593 -1.9233311 2.0509233 -0.8292733 0.1512994 -9.86043 0.9040307 -0.7793 -4.910016 -0.9268533 4.839547 -2.5616791 8.602025 2.326205 0.047927044 -2.977103 -1.786177 -3.9832406 6.554253 -1.8343282 4.507486 -4.243664 2.5583355 -1.4944541 -4.2761483 0.54155755 7.6287875 -1.0033318 -3.1615107 -1.2994419 4.341572 0.13030368 -6.1839952 3.9064066 -2.917898 -0.987436 7.824976 -2.8588905 -1.5058572 -4.1643105 -5.5603924 -2.8174167 2.3623977 -0.73116 -1.1366656 -0.97589415 3.4237392 -9.638854 1.3172 1.8950624 0.357214 3.4259787 0.8544024 -2.385144 7.253324 3.184505 -0.05995974 9.716977 3.1317718 4.4895506 6.2610497 2.4274611 -1.5000459 4.3352566 -1.8084717 -2.9951942 2.0102592 -11.782594 -5.02655 -4.39012 -7.381543 0.61203575 8.057366 -4.8732224 2.654642 -4.0072093 -0.7946545 8.175562 3.7102334 -1.902082 -2.0886238 -0.20482403 -3.1404817 0.36956277 3.4560175 -0.77500904 -0.38258716 -6.3952003 -5.112518 0.19528753 -1.4288347 -3.0483189 4.9415936 -0.65928864 -3.8785582 2.2989473 1.3515903 4.386219 5.1135178 -2.2851293 -3.5451255 0.88719666 4.415481 -4.70121 0.7190603 -6.5296087 -2.525624 -1.4125167 -7.8757787 4.917885 -7.2969255 -1.80621 -3.1829736 1.0229361 0.17781395 5.63081 2.6561606 -0.9869286 1.4684708 8.046421 9.905168 -4.781395 3.8306396 4.490065 0.06833948 -1.6145594 -4.9757395 -7.9012356 -3.707183 7.5573773 2.5658789 -2.4602942 4.5838614 -1.0510153 3.7929423 -1.7037456 0.85380775 2.1009526 4.694503 -2.3716574 2.384296 -2.7505877 1.599255 1.8259122 -0.98334336 3.4092875	4,5-diphenyl-1,2,3-triazole is a member of the class of triazoles that is 2H-1,2,3-triazole carrying two phenyl substituents at positions 4 and 5. It is a triazole and a ring assembly. It derives from a 2H-1,2,3-triazole.
54687	2.45553 8.001128 -2.558077 -3.6558635 -1.9496987 -10.711194 -6.2237644 2.8991914 -0.9045759 7.4063625 1.355304 -8.301599 -2.3240857 6.022506 2.1136448 -0.65853244 2.3799925 -1.3408384 -13.683951 7.1538925 -8.375221 -11.977046 -3.9902232 -6.5224752 -5.598022 2.8845677 2.7149832 10.916896 -1.9914167 -7.791565 1.2015481 -5.4859834 -3.6863792 7.196282 9.893882 2.0624897 -2.1262763 8.933046 -3.7019792 2.9573896 -4.8569946 2.6083117 3.4975898 -1.8537207 -6.282473 -4.6632805 -0.573395 1.4519677 0.46984404 11.073498 7.457147 -1.3739645 6.5416703 0.79063785 5.802286 -0.7801753 0.37935653 2.34347 -2.5036008 -2.427254 3.721778 -9.719943 2.520253 11.403984 -1.8219303 -0.5606139 4.171703 4.2574797 1.8362644 -2.4122362 -1.0890356 6.559322 -9.09688 1.7116512 -0.793965 -2.5623546 -6.8643765 8.245754 2.7774246 7.1671157 -6.914398 -1.3983681 1.9875426 5.8251114 3.661523 -8.082771 4.7157826 -0.48528 12.272094 -3.8598585 0.014498934 1.8839904 0.72070265 0.7446717 -0.9695344 3.6778297 -0.337379 0.57830924 -2.924024 -3.6783178 2.8836267 -3.2282403 -8.667313 -4.0694895 4.457583 0.89461255 -4.274794 -2.28194 -3.5531228 6.688185 -4.965759 -3.0369632 -5.161094 -0.41026926 5.4658885 -3.451195 1.4690311 6.284201 5.6739902 4.8724117 5.5979404 1.1996053 -6.7736382 -1.8664997 4.7268853 -11.028819 13.151888 8.573125 -6.2180753 3.9581778 10.99558 2.1105964 -9.758188 6.6940293 10.479961 -0.16297138 0.68674845 2.2537422 10.043838 4.678502 -4.7922845 -1.3015373 -3.6211405 4.231076 10.623176 -9.455934 -2.535386 5.3420186 -6.653838 3.284864 2.2732565 -1.9807804 -12.861215 3.2884483 -0.67789894 -0.12259294 10.565445 8.366413 10.093171 -3.8599129 -12.042475 1.5752537 -3.448783 -5.623481 1.5145015 -3.2841437 13.452123 5.902399 -9.565751 1.2028525 1.0373951 9.695038 2.5951438 3.232075 -2.4115517 -1.5262173 8.1629715 10.270631 -5.1416225 -7.0773745 2.938408 1.5894877 -8.909451 -0.52141666 5.960685 -1.4948434 -7.382987 1.4138047 5.118756 6.8072486 5.91701 9.385554 -1.0550373 -0.35694677 0.83310014 1.507709 6.024454 3.5797136 2.086028 3.938379 -0.96985984 -4.346836 3.4791188 7.550861 2.869162 -0.77142817 3.0620418 -2.520134 4.3661838 5.4506054 3.0670378 0.69727975 0.20083134 -4.9094377 -1.0988642 3.0444016 -4.299024 -3.3977718 3.3690763 -7.0045877 -0.70733774 -0.8114259 -2.4661243 5.602522 -12.318764 -3.5260177 -7.1995273 5.025041 -2.1284642 4.285176 5.472996 4.555582 0.9127716 -5.5285 3.549725 1.039367 9.258466 -0.4612918 -6.5239553 -6.3067036 -3.446972 -0.43839312 -0.1833241 -0.5386176 4.9200573 -2.0370464 -3.0135374 -2.056992 -6.2969327 -4.442481 6.668028 4.652971 -3.8403785 4.11461 1.3642745 0.7346638 6.922844 -5.97739 -2.4283092 2.013566 -1.4547279 -3.9482474 -2.8549542 -3.2506347 -1.1046957 1.1452035 2.5947666 -3.9009404 5.5221615 -0.97281367 0.18936655 -2.5532756 -1.8254225 0.83264476 8.202553 1.0866083 -0.21350074 -3.1978807 2.1234329 -3.2360878 -7.2248063 -0.6773602 1.4735425 4.485945 6.936214 -4.395964 -2.8205776 -1.2462609 5.364383 1.2499936 2.6225498 -1.8786968 11.881183 -4.651996 -3.1497478 -14.377407 2.6400845 -2.2725961 1.896738 7.9232635	Pravastatin is a carboxylic ester resulting from the formal condensation of (S)-2-methylbutyric acid with the hydroxy group adjacent to the ring junction of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid. Derived from microbial transformation of mevastatin, pravastatin is a reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA). The sodium salt is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin. It has a role as a metabolite, an anticholesteremic drug, a xenobiotic and an environmental contaminant. It is a 3-hydroxy carboxylic acid, a hydroxy monocarboxylic acid, a carboxylic ester, a secondary alcohol, a carbobicyclic compound and a statin (semi-synthetic). It derives from a (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid and a (S)-2-methylbutyric acid. It is a conjugate acid of a pravastatin(1-).
70698374	-7.3561697 16.406935 8.310123 -4.4217377 -3.2191193 -43.07943 4.3552604 -1.2396038 22.803328 10.5824 2.7181754 -10.842991 -18.774616 9.340109 9.090737 -3.9855573 12.320989 -18.6964 -49.372936 25.432274 -13.44064 -36.35311 -25.641054 -12.566115 -16.200052 5.3148494 9.505208 15.388474 2.4231658 -15.710904 6.9165387 -8.934269 4.491553 20.816557 33.96843 3.6758254 -12.151351 23.173063 3.5702412 1.6640265 -22.987082 11.442278 -0.35363263 0.8115338 -8.539691 -0.23123091 -2.341692 17.352093 -6.6707253 43.963375 18.49462 -6.4157767 21.949015 7.2013826 30.704775 1.7038784 -5.7227654 25.506561 -7.660453 -6.8531327 13.05778 -17.120419 5.4780927 16.581053 -15.797537 -0.27695763 14.360655 7.5696235 -0.6320728 -14.18372 1.9449713 10.657282 -26.252506 6.736406 -1.3397143 -12.964323 -35.79474 22.707733 1.303406 7.0587463 -23.29055 -17.341764 -11.918071 8.138275 14.650128 -9.049788 18.656654 7.2775574 20.788813 -4.5568824 -2.0826333 -0.6559609 -1.0879054 11.456267 -4.847466 -3.98711 18.884123 4.616922 -3.9684918 -8.761994 22.762987 -2.8590739 -30.910557 -4.8107033 18.082958 5.929441 -7.9169145 4.3674846 2.6385956 14.674697 -16.689693 10.140367 4.54066 -3.6589215 32.296368 -20.896553 -10.000956 14.165977 22.170824 18.436144 16.825924 8.530985 -24.682785 -8.064635 17.837803 -38.91067 34.70199 21.91569 -25.491682 18.493269 0.8974974 13.749515 -33.170296 37.265423 46.228027 6.002721 7.766909 -6.833628 41.588333 28.910124 -16.942638 -2.1083574 6.8065805 12.91075 47.044323 -23.44051 -16.33359 36.03855 -25.313263 3.5102842 13.576635 11.033187 -24.357544 10.033423 4.725343 10.522223 41.10974 23.831293 43.49836 -10.311738 -40.712387 -0.9618805 -21.21197 -2.344118 10.776223 -7.069429 59.170353 16.162655 -27.03931 1.513478 16.213713 24.100914 20.220444 -5.4239793 -8.793629 0.8056569 36.063366 33.599476 -9.516851 -7.0600753 -21.25068 2.2750468 -23.199286 5.047006 3.878783 -4.6304493 3.6916928 -13.956605 10.814871 0.03319013 17.434317 12.871964 7.612474 11.119478 3.0862129 16.273378 9.097129 3.7264826 6.5007277 4.328836 0.23280719 -1.4297299 12.4726305 28.943657 11.795407 -2.8419964 -0.24076894 -0.43301362 0.678674 16.475582 7.41997 -5.37768 -14.724195 -6.665096 -7.570714 18.325914 -7.7542624 -1.801479 13.271361 -10.188396 -2.8284569 2.262367 -4.944702 23.433735 -14.436747 -18.335207 -20.044296 12.212309 4.8544235 14.944567 0.55905706 6.579465 2.7178345 1.2397735 -1.3868194 1.6393518 20.202026 -0.7113399 -32.427036 -16.797964 -3.5652215 -0.22273329 -1.143446 -6.8383217 18.498775 2.4802225 1.7155958 -13.473416 -8.483294 -2.903846 11.371497 7.872859 -12.83286 13.274046 11.398482 14.916181 2.7145023 -29.323605 -11.901234 7.745658 -13.531684 -16.208725 5.1691785 -2.8477268 4.2866383 -8.102769 15.508143 13.057264 24.703922 -8.840246 3.7114854 2.2802773 0.57796055 4.0908165 33.36888 30.013184 -5.9506025 -14.420559 14.134829 14.161895 -2.161587 -1.8584723 6.844477 2.058764 22.330936 -19.350655 -13.013051 -5.015108 26.385008 5.893402 16.60083 -17.72763 40.493168 -6.7801194 6.6563187 -37.986137 -7.1440964 -8.382303 20.38587 11.099467	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is an amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-DD-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-DD-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->3). It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
86289134	5.6269493 11.254384 -1.9640065 -0.5216525 -2.2984886 -12.050695 1.5674937 7.024596 10.138837 4.7556257 8.857526 -7.9253592 -3.4352427 14.945778 3.4633608 -2.892379 7.738352 -1.8398495 -23.457571 12.292596 -9.248542 -13.8451185 -11.161591 -2.5143354 -11.204577 -0.029928803 -2.1904724 12.272941 -2.3936589 -11.219527 0.07789563 -0.87693566 1.4118917 10.208115 15.4338255 2.2074945 0.1480929 9.528684 -4.066884 -3.4697065 -7.288665 8.008495 1.6215856 -6.819043 -6.007619 -0.07442231 4.6342854 -1.475542 0.3505302 4.361718 12.709168 -7.969149 7.3459306 4.272619 11.079356 -2.2817552 -4.743153 -1.2921891 -10.66642 -2.4932456 4.6594577 -2.8786678 1.7944279 11.052813 -5.21055 -0.630376 4.202966 5.873587 5.1287866 -4.295605 -0.10235837 3.8096159 -13.253196 3.7450728 0.57118315 -2.1262863 -14.827469 9.25617 5.546152 7.6086473 -7.256426 -8.047295 0.13835828 5.064236 -2.038454 -3.6466873 9.874594 1.49061 10.802255 -6.3602953 -2.8302422 2.4372854 1.2649591 1.4192004 -7.208142 4.1425 9.693026 -1.498138 4.112743 -3.342823 5.0449996 -2.1276972 -12.130444 -1.3087445 6.618638 0.9454667 1.7495785 -8.768584 -0.43005028 12.392573 -10.883913 0.059437603 -1.1467333 -0.8777371 13.469961 -2.7004979 -0.093710065 -2.2533505 9.4375515 5.539614 9.649841 0.66920143 -15.631909 -2.583045 9.35013 -18.187895 17.48634 7.9043226 -2.6567793 12.043573 6.0361657 0.9936173 -17.047056 13.858658 18.327017 1.9981458 12.248973 1.018009 13.23642 15.437157 -0.6757476 -3.1999142 -2.7322626 5.0826864 18.58022 -6.7557487 -4.915898 18.786514 -11.742108 0.0036371574 7.697594 4.3760443 -18.365114 -1.7824184 -0.75928104 3.2596986 13.531782 11.058055 10.240254 -7.313147 -10.544033 0.73847306 -17.326881 -0.6787276 2.9865308 -9.168489 21.237974 9.5068445 -15.36469 -3.174528 7.857071 9.0043745 7.533369 -3.3464816 -2.4415572 -4.30707 13.849912 9.537835 5.8420467 2.9750264 -4.8392787 3.4032269 -5.9321737 -1.239565 3.2160456 -3.628981 -2.889976 -0.2142117 1.7786014 -2.4892707 7.608834 7.9581833 2.425563 -0.82067025 -2.502205 3.7950883 3.0121992 -4.7089443 -3.4194891 2.321719 -3.8169107 -5.7746334 6.579162 12.73942 8.164923 5.378591 1.1185288 -3.557339 5.5993314 9.677231 2.3320656 0.024875939 -5.115814 1.5082538 -2.7232409 4.440745 1.7848918 5.2630644 3.766881 -1.8205545 -3.082219 -9.551392 -3.4537797 3.2271287 -8.358516 -9.63769 -4.082071 -4.031242 2.364956 -2.1446772 1.5498514 7.605821 1.7117988 -0.29718804 -3.0147958 -0.039797246 7.863842 -1.9080938 -5.8240523 -6.3688297 1.7453084 -5.910154 -5.3768106 -2.5585063 4.933087 -2.0570765 4.478765 -1.400331 -2.0847895 -3.3894484 4.3524 4.428632 2.5437818 1.9428124 1.5578954 8.928284 0.021644775 -12.542361 -2.970387 0.18049382 -4.436823 -1.3034427 -4.2661123 -0.52157754 0.29511264 -4.6286716 1.0507753 0.44400245 4.002001 -1.2607943 1.9798677 1.5019636 4.755765 -2.8510711 13.335691 3.2106824 3.2908485 -6.9898953 1.8385569 2.40945 -0.5950962 -8.93445 -7.264213 3.7173963 6.664798 -10.663972 -3.6573577 -4.648796 7.4814634 0.4057424 2.19876 -6.1437635 15.713928 -6.159346 1.6651847 -10.245201 -5.6466303 1.8267411 1.4966613 7.5079756	DTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose; major species at pH 7.3. It is a conjugate base of a dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose.
11092841	-4.646513 12.175685 -12.990747 1.4930397 -7.34221 -4.1896505 -4.880534 -2.624702 -1.5597253 1.7029976 -3.549947 -12.793313 -1.442287 14.101922 -3.4214485 -3.7467244 -0.49633518 0.8364113 -13.662022 3.9519608 -10.589008 -6.643815 -4.4064293 -7.484903 -10.413484 3.5331204 -1.9294919 9.162613 -4.583166 -5.5278015 0.7416326 -0.7121387 1.5148358 12.045079 13.225405 5.297973 -4.7437086 -4.5657 -9.319171 -0.67450774 5.9802465 1.9545819 -5.9955873 -5.159217 -8.703852 -9.581775 7.085715 1.8554078 3.7394812 5.895884 8.74031 -0.18655339 7.5705023 8.567245 1.4020649 0.79971695 3.1602921 -3.6006365 -3.6207898 -2.6812732 -1.921969 -7.1867023 2.9905698 11.562279 -7.4606237 -0.34786052 10.3744 12.320327 -2.0343149 -0.40553522 -1.4030421 11.932824 -14.93852 -10.904928 -0.33595422 -6.426569 -13.072899 15.151597 11.730586 13.816505 2.3615181 -4.991312 4.1983747 11.0706 0.56869656 -1.1960773 5.2563467 0.86442244 17.087656 -10.123582 -8.111367 -10.548019 -0.7125921 2.5128953 -6.58171 12.539768 1.2290837 5.496062 -2.0298734 1.362937 -1.2260816 -14.148736 -12.701108 -2.675675 13.932196 -1.788806 -1.8392689 -0.9104183 -2.8886056 8.262689 -6.1747246 -11.808241 -16.060205 -4.730774 10.425985 -3.1022217 5.2163124 0.73882616 5.399288 12.94675 6.2033935 -4.2781343 -12.262225 -0.13839915 11.355792 -13.976933 22.61913 6.136687 -0.9461897 11.109034 13.657383 -7.225766 -12.637998 3.8617787 19.116331 -0.8733548 4.6330914 3.02992 8.878331 8.6144285 -8.069336 -6.399551 -7.477597 10.460704 11.088809 -4.859818 -3.0866468 6.127808 -11.842419 -3.5536633 1.8671725 -5.3031964 -27.850534 6.8680716 1.6024101 -10.515844 10.780868 4.878356 3.6583467 -15.203155 0.36914086 3.2734363 -15.154597 -5.1968 3.2724652 -3.704095 14.747428 8.053988 0.8226712 -8.045084 -6.3083735 5.7893453 8.662439 -3.0518267 -3.5420475 -10.081858 5.408054 13.195646 -3.6161332 1.7738451 0.43930864 0.6460963 -4.0060334 -8.2116375 9.461756 -7.389897 -3.2051237 10.946758 8.535742 -0.46921194 11.853138 6.8084493 2.897865 -5.720581 -1.188279 -2.8910227 4.8855085 1.2958721 -0.26956618 -0.4768148 2.170376 -9.050012 5.585121 11.860208 0.32386836 5.120174 1.6079512 -9.658329 5.595534 -0.6146935 8.912421 3.8881595 3.69419 4.6471686 7.4180803 9.155832 4.20639 3.4699657 -5.280876 -2.5915554 3.8579736 -22.499094 -4.1338453 -4.5323973 -15.371438 -4.8014216 5.1059346 -6.6010175 -2.5639129 -1.0758985 1.4708819 7.637529 5.587569 -5.7447968 5.7072716 -4.3222737 4.6291337 1.1297185 7.9018593 -3.8187296 -0.56166863 -7.839862 -0.86136043 0.40990382 0.86770916 -3.8489802 1.2604965 -1.4415308 -0.53350437 -1.6786716 12.786171 4.310936 -1.7323202 6.2125254 -5.0439167 5.211448 7.1937656 -3.9243612 -0.3866263 -2.7940588 -2.7781155 -4.371354 -16.044863 7.302682 -7.560139 4.8078747 -0.16636032 3.310045 3.3037949 7.7067285 0.40567106 -5.8080206 -3.9880185 5.6135664 11.160809 -6.316023 9.693432 4.8581157 -2.2793999 -8.982137 -14.858117 -3.5569136 -3.659932 12.115661 10.042166 -6.647144 -6.724124 2.110093 11.467515 -1.6087016 -0.009486906 -4.4772744 15.68645 -10.41979 -2.710408 -13.293626 0.82948726 -0.33563405 -5.671906 2.0434082	Bistratamide I is a homodetic cyclic peptide that consists of L-valine and L-threonine as the amino acid residues. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide, a macrocycle, a member of 1,3-thiazoles, an organic heterotricyclic compound, a member of 1,3-oxazoles and a secondary carboxamide.
92730	4.251484 5.420053 -3.9012544 -1.2718301 -5.3369036 -6.541053 -4.8308873 -1.7424583 2.9366033 8.346362 6.453603 -5.2983074 -1.7988845 10.738844 2.518527 1.8813539 10.5386305 -2.8379092 -9.132024 6.609889 -5.281003 -9.505875 -9.133874 -0.19812131 -7.426674 1.4022859 0.19887275 13.546322 0.77470046 -5.022659 0.07639066 1.152389 -0.5120895 5.54872 9.293443 0.4640488 -1.6816878 4.0014887 -3.138432 0.36457318 -5.6103826 4.35551 10.075042 -1.3744482 -0.20186684 -3.2580807 2.6256826 -2.5472515 -3.476642 5.507876 5.948467 -5.082591 4.608179 -0.16841242 3.9698048 6.311071 -0.13006383 5.6641607 -2.151843 0.50108784 5.9001575 -4.1319475 -4.0103793 8.141606 -4.3593035 -1.3422382 3.0848808 4.866107 1.9348431 -3.6484668 -3.2987025 2.54769 -5.54216 -0.41228718 5.886952 -5.784432 -3.726042 8.536032 5.2137914 4.1490116 -3.4191496 -3.4910579 -1.3020909 7.2300067 2.6105366 -6.5542035 4.494393 -3.8026402 11.824031 -4.8379745 3.8849611 -1.4542105 -3.0115204 3.1567173 -3.8950994 5.4840126 0.43018886 -0.05103398 -4.0169525 -3.4782593 0.641745 -9.7206 -9.235653 -0.82290584 6.375845 3.1972554 -6.9915676 -8.699644 -5.280325 8.340342 -8.932255 2.362418 4.166228 -0.091134384 7.558313 -5.8801613 -1.0104736 -0.29703054 5.3543005 6.541611 1.8399429 2.7489474 -3.8332732 -3.8339715 8.023293 -10.096887 9.14885 4.9137144 -4.4720607 9.564922 3.9299572 2.7757456 -10.356392 2.5221756 9.1717 3.8744256 5.709873 3.5922568 8.823101 8.695379 -5.542076 0.19401246 -0.3387413 5.6262736 0.74283004 -5.0433745 -6.0432215 4.7333784 -4.0857754 -0.051039487 -3.6691325 -1.6434135 -6.959693 1.3326039 4.7381845 -1.963311 6.670344 3.5039847 5.6110063 -3.9795938 -6.7585754 2.526482 -7.465078 -3.2103658 -10.181335 -3.096036 8.095925 1.7722015 -7.1064525 -2.778641 -0.20497756 3.341073 2.6056266 1.9248586 -1.9697134 -3.5775428 0.7105908 8.983836 -1.5904738 3.9802084 -1.9787276 6.1215243 -8.836046 -0.68538237 4.504847 -0.43457443 -3.9394908 1.0880197 1.6118013 1.8991488 8.3925 5.5719576 6.745307 -6.059738 1.5969297 2.251304 7.702678 0.03973104 1.1755166 2.1051314 2.8968496 -0.89555967 5.390151 6.5390987 4.9925966 6.157824 3.3192303 -0.67906755 2.084005 6.3209157 -0.10630699 0.15419242 -3.5844855 -4.7954974 3.8081036 2.874119 0.013171509 -4.642713 -1.6820976 1.641179 4.846821 -4.965131 -3.8831933 1.6439284 -0.25153857 -6.215728 -0.7111726 1.3231483 0.22218859 3.138788 0.30923623 -0.22220486 4.4771376 -2.758072 1.7362143 4.3230896 3.1440794 -0.14251043 -1.0925845 -8.155161 -5.0300508 -1.0810419 -4.375203 3.0616527 -5.9560084 -3.0164435 1.1890419 5.041421 -1.8931037 -4.3752775 3.1332479 0.7911737 -2.8829784 2.15519 -0.75977653 6.6764545 4.8817053 -2.7614014 2.2870083 1.8273202 -7.2072086 0.8284812 -4.8594494 0.6101116 -6.8871064 -4.1556244 1.5051502 -1.4392914 4.6284566 -1.4197057 -1.7698495 -0.12073714 -3.1063426 7.4157414 7.0556483 -2.1943297 -2.0569005 -2.15447 -1.9703797 -6.7463803 -9.604478 -3.8117752 0.60533786 1.1618524 0.05284732 -7.6730576 -9.497526 -0.9462124 8.01307 2.9576159 1.4254209 -2.7976835 11.273413 1.3356518 -2.834324 -9.8675585 3.3106172 -2.7598004 0.8296023 4.9710083	11alpha-hydroxyprogesterone is a 11alpha-hydroxy steroid that is pregn-4-ene-3,20-dione substituted by a hydroxy group at position 11. It is an 11alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a progesterone.
6971018	0.34788525 0.90757424 1.0471281 -2.6156588 -3.065774 -3.4723575 -0.18488996 -0.066516235 -1.4394479 0.32126698 2.8427107 -3.2886815 -0.0063109174 -0.26849955 -1.5089874 -1.2343527 -2.5877686 -0.5212561 -1.9010737 0.6280093 -4.772314 -2.5112472 -2.0387156 -2.3942902 -1.638518 1.2369978 0.7782169 1.7756271 -0.06900032 -2.0801344 0.1758028 -3.5244424 -1.0237244 2.228162 3.1146617 1.1696364 -0.64166385 0.74243814 -0.35534322 3.33697 -1.0862093 -2.3646164 -0.94539714 -0.87580836 -1.7056854 0.70892566 1.1388853 0.6003686 -0.9844816 1.878685 4.062375 0.12495438 0.8036721 1.3861573 1.3776087 0.22226825 2.3139403 -0.25403404 -1.3176482 -0.43357563 -0.22850081 -1.7930781 1.1948115 2.304964 -1.5746351 1.111537 2.1664824 1.0035607 0.51801556 -1.0343747 -0.16552866 3.1519122 -2.9562597 -2.1571078 -2.0343668 -0.6019551 -2.3736408 0.07856595 -0.34952065 3.3449123 -1.1720953 -0.87791705 -0.99246913 2.107565 1.1380873 -2.5091114 0.3879156 1.9955444 1.0262159 1.4513276 -0.9819764 -0.46000838 -1.0532746 0.422742 -2.3887882 2.9205666 0.0072321743 1.220281 -1.9526758 -0.25738573 1.1767187 -0.68756163 -0.98997045 -0.89283544 -0.6419948 -1.5602182 -1.2285728 -0.61245996 -0.9818786 0.87326807 -0.73174137 -3.155789 -1.9814391 0.68053687 1.821265 -0.22168846 1.3277502 0.76401883 1.8321955 0.99721086 1.9440142 -0.41694272 -1.5864161 -0.1441456 0.10974028 -2.4672754 3.455477 3.5950766 0.21712717 -1.0261904 3.123948 -0.5056172 -2.662811 0.37496534 0.6737596 0.4222586 0.14900465 -0.07199939 3.8971615 -1.0980542 -1.3128946 -0.7248512 0.0751068 2.4640796 2.315817 -2.753919 0.5439507 0.9574188 0.12536538 -0.13707356 -1.1509824 0.2870838 -3.9156656 -0.04286045 1.6193491 -0.882217 1.3318276 0.74676794 0.7582041 -0.33996093 -1.4181677 1.1421522 0.23041753 -3.0840921 -0.34807605 -2.5272346 1.8235605 1.2159683 -1.8428184 1.1920484 -0.99395293 3.0073328 -0.18189329 0.21952505 -0.26680505 -1.718021 2.3215525 2.2517486 -1.5519778 -4.7239947 2.56425 0.5697553 -1.2375132 0.8794029 0.7964022 -0.6746744 -1.93995 1.6934898 1.40833 2.7916393 2.3263774 3.9160163 0.33133477 -1.6941772 -1.3535143 -0.48881623 0.7352111 1.1826429 0.8601327 -0.023870409 -1.6508355 1.3802321 0.912239 1.863433 -0.6503331 -0.18862355 1.8450967 0.2848208 1.2976105 0.90325326 0.23033336 -1.5790102 -1.1374732 0.75216067 0.42830637 1.0561855 -1.5809579 0.116835326 0.8733376 0.70612806 0.14447954 0.1692667 -1.0499526 0.090857044 -3.326631 -0.40208974 -0.66513056 0.0022828877 -2.642714 2.4682264 0.063290834 2.8707545 -1.8690218 -1.0332453 3.1866336 -1.151788 1.2795339 -0.62191415 0.32011205 0.62678313 0.6041459 1.318988 0.14518149 -0.692297 0.7391026 -1.05308 -1.7125559 1.3820019 -2.4113872 0.24285322 2.114391 1.0706766 -0.090075314 1.9949605 -0.54732406 -0.0008120388 1.1901741 -1.5996491 1.534802 0.80228084 0.7564212 -0.3648866 0.1563489 0.40227824 0.43035406 1.875522 1.3206064 0.37185344 2.8638735 -0.7986056 -0.40955275 -0.6957945 0.58108646 1.8867507 3.227626 -1.0715988 2.120365 0.56444126 -1.9453006 -1.6417111 -1.5142987 0.08623448 -2.3325455 0.8836479 2.9199407 0.18382092 -1.2094306 0.6942475 1.3971045 -0.1432133 4.53759 1.0552342 1.8782098 -4.039216 -1.702057 -3.0622857 -2.2833557 -0.06729898 1.8989238 0.3384362	L-valine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-valine; major species at pH 7.3. It is a tautomer of a L-valine.
5255805	0.22885495 0.7312734 2.1100302 -2.0906937 0.36905813 -4.2506847 -0.9215226 0.6515423 -1.8720229 2.2891252 3.012747 -3.4264984 0.079877906 -0.45802534 -0.59128535 -1.1110449 -2.0271134 -0.92180264 -2.2227073 1.0550816 -4.5932665 -2.8819234 -3.4931965 -4.551373 -0.6613218 3.36545 1.1755072 2.6974263 -1.0678442 -3.334926 -1.3860807 -3.348052 -0.5185658 3.312789 2.8605492 0.9156065 -2.4180126 2.5515134 1.0165882 4.06023 -0.8629423 -3.5155294 0.4696694 1.6511279 -2.4835448 0.63596356 0.9287295 0.4544344 -1.4169159 2.0305173 3.6711962 -0.75707835 2.0345564 2.155764 2.639518 -1.2169802 2.026809 -0.123472616 -1.2816 -0.21684432 -0.8359327 -2.292941 1.3129412 3.378322 -1.754199 0.9014202 0.23574495 -0.057601925 -0.45373338 -0.30154455 0.47133538 1.5547884 -2.2959716 -0.72828525 -2.1561742 -0.23367102 -2.1734445 -1.2248106 -0.9673848 1.1833962 -2.55275 -0.84030503 -0.73675936 1.9874734 1.1006168 -2.1563597 0.06252822 2.2426643 -0.50350976 1.9336641 -0.68762743 2.2030122 -0.09727013 0.9411507 -2.2220466 0.36800742 -0.4802593 -0.69199145 -0.4386683 0.3642004 0.6143037 1.8167843 -0.598702 -0.5396603 -1.3223454 -0.6777116 0.28906375 -0.18858217 -0.4060678 2.6503403 -1.255752 -1.6749054 -2.5060167 0.5105196 0.79464513 -1.511072 1.1256198 0.08976309 3.1805384 1.4722111 2.1942093 0.84553957 -1.6553274 -0.9836494 0.32576776 -2.4112208 3.9241016 3.0355113 -0.38176137 -0.13593967 3.2574291 0.08277914 -2.204353 2.38722 0.21889111 0.3701143 0.23905231 -0.16090755 4.37723 -0.027328566 -0.6398341 -0.45453793 1.6227231 4.2815547 4.104116 -1.7339549 0.62765384 2.6066005 -1.433088 1.0337424 -0.93865573 1.5060749 -3.0251176 -0.41002026 0.55090755 -0.8308238 1.081392 1.599361 2.3300784 -0.48144045 -4.0760922 1.7144808 -0.3378844 -3.4806168 0.8451625 -3.0983562 2.0305655 2.2935798 -3.1957104 2.2334814 -0.42974338 2.1182055 -0.54609895 -0.3194929 0.99671286 -1.7029059 4.2799397 2.1202188 -1.778565 -5.241379 3.365459 0.38889092 -1.1620543 0.3541715 1.6405835 0.05499786 -2.8226712 -0.6890661 1.9644885 2.7975447 3.17443 4.137274 -0.5088782 -1.8973019 -3.4110937 1.168209 -0.81982374 0.8418477 1.9919965 -0.64054215 -2.874442 -0.5861345 0.67564476 2.141038 -1.2236807 -0.69593304 1.581042 0.30379617 1.5898267 1.204141 -1.6692611 -0.33804795 -0.22005314 -0.42957866 1.8759515 1.0328509 -3.0071063 -0.34954295 1.3348277 0.07435224 0.09225495 2.0948586 -1.1156871 0.9460516 -5.393715 -0.2888745 -0.66511905 -0.6406633 -2.485584 2.4041615 -0.035179574 2.386098 -2.6652236 -1.4655713 2.0752068 -0.2673632 2.3650692 -0.52768314 0.78852296 1.2060689 2.3997834 1.0016085 0.4728287 -1.498338 0.7069294 -1.9382203 0.55173105 0.33883864 -2.9096208 1.3076725 2.4884732 0.73639965 -0.1282986 1.9685274 -0.59828264 -0.048271477 2.756423 -4.560402 0.77796555 -0.3655961 1.8119037 -1.3735257 -1.0812465 -1.9356226 1.3012332 1.8317417 2.9653814 0.24291778 5.155699 -0.3217358 -1.0260209 -0.36023653 3.0311856 3.4882662 3.5787697 -0.7251105 1.3079445 -0.4773677 -1.5080822 -2.7764215 -1.333651 -1.2276813 -2.8410027 0.08206257 3.1607385 0.67688483 -0.015520006 0.5568947 1.9544407 0.40919387 5.905463 1.8620658 1.5521504 -2.3469024 -0.31756592 -2.640741 -0.75231326 0.43858767 2.942339 0.2840585	Methionine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of methionine; major species at pH 7.3. It is a tautomer of a methionine.
11048	-4.1962194 0.8261368 -4.0848336 -3.7362373 -3.714712 -8.542155 -4.116979 8.289546 -0.010290474 0.8388441 3.9954753 -9.163521 -2.3765192 13.768037 6.526607 -2.2428472 6.41731 -0.23611827 -17.322477 2.9271634 -10.519548 -5.083936 -0.1457918 -8.6169405 0.5663452 -1.2914878 -4.90712 10.627152 -0.07829791 -3.479885 -2.888964 -2.6282294 7.872924 3.6113195 3.0054874 5.2851562 -0.7154152 2.6688137 1.9689825 -1.2562025 -1.1752335 -4.3848176 -5.394725 -11.346129 2.4454758 -0.21572973 11.002661 -4.5148845 0.059081703 5.090179 10.126259 -2.4980683 6.368772 13.645517 -1.5383008 0.3355171 -7.2313557 -7.5920057 -5.475886 -1.6966869 -2.4466267 1.6043048 -2.5969317 -4.345901 -1.0238106 4.051226 3.3256924 0.33121938 -3.215606 8.263626 4.856271 -1.4311929 -3.915617 -1.124057 -5.5923 -4.9136667 -3.9138105 8.340417 17.793806 7.9601855 0.5524909 -8.351055 -1.6138163 0.1461288 0.17112325 -3.8190186 0.44045824 -0.20521274 10.272721 -2.0942273 0.44990805 -8.897156 -3.1195567 -4.4759154 -0.82296866 4.680256 2.4016006 -2.7831743 -3.21719 1.9150226 0.8178865 -7.490484 -10.348101 -5.7726316 4.814169 1.0349944 1.7280732 -1.3022943 3.9840078 0.31619766 -6.9369817 -1.7396748 -4.163779 -0.7595911 10.561714 -2.9965153 1.0229111 -2.991988 9.7409315 9.895829 7.854836 -4.5080824 -10.598474 -4.2600574 9.715258 -8.618487 7.4690466 6.5288215 -4.56921 4.595152 5.8075523 -3.7764335 -15.008013 2.7060776 14.901482 9.233426 1.0003072 -10.832009 5.784694 10.658637 -6.2914486 -3.5953217 -3.2862215 9.1588745 13.441019 -5.482699 -2.7832844 5.6185026 -8.181933 -2.246694 8.693302 -7.123797 -22.792147 1.1335573 -0.7576798 -1.2583556 9.918852 -1.8466825 -5.1363053 -5.031447 0.62643045 -0.6468482 -6.1153674 -2.9727104 9.168239 -7.3377337 10.652097 4.6363335 -3.1113281 -4.0539436 1.670076 1.8876221 11.5872965 -8.760463 7.2624683 -4.820464 5.0525374 -0.3962391 -2.8966367 3.8616686 7.3436165 -1.3121308 -5.6942353 -5.5090976 3.2279077 -3.2171347 -10.771787 7.924594 1.071282 -0.42309904 8.11129 -1.7979268 0.41952795 2.0320895 -13.605697 -3.1504583 5.3051825 -4.848466 -3.4117057 -2.114106 1.0898111 -12.603183 7.2685447 4.9813886 -0.46812424 -0.6834604 -1.8235617 -4.9400506 5.9175334 3.1077907 -9.89517 13.593617 1.4350579 4.790865 11.395327 -1.4758242 -1.3349719 4.8891206 -1.0233068 -1.3876798 5.329298 -13.776094 -6.8460097 -0.041200772 -8.068109 -2.065005 12.818248 -10.005608 7.6015873 -10.560491 6.249543 10.555097 6.219921 2.0631082 -2.698834 -4.018022 -2.8510559 0.26005596 3.0700197 0.26868716 5.1807647 -14.916202 -8.76136 2.9656448 3.47406 -2.5370073 8.9770775 3.40357 -6.86328 3.4133663 3.633441 7.791135 11.891229 1.1286901 -7.028149 0.0054008365 5.644684 -12.564463 7.785675 -9.884392 0.31613928 -3.9594839 -3.75212 3.9463549 -12.604384 0.3885209 -2.903373 2.7351222 3.3335443 5.258944 9.520617 -5.543089 4.546029 22.843847 18.271418 -4.4609385 8.177787 7.1283174 -2.9589744 -4.3711605 -14.001555 -13.2034235 -14.264112 4.643205 7.140044 -9.016316 2.8315582 -4.0050387 7.3974533 1.1080517 4.384901 1.7645912 12.557946 -9.968135 5.5406876 -7.1815476 4.035496 3.6847777 7.0357866 3.0835752	Eosin YS dye is an organic sodium salt that is 2',4',5',7'-tetrabromofluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resulting charge is neutralised by two sodium ions. It has a role as a fluorochrome and a histological dye. It is an organobromine compound and an organic sodium salt. It contains a 2',4',5',7'-tetrabromofluorescein(2-).
6450798	4.152094 7.824161 1.6598563 -5.3924737 -2.0500948 -4.122272 -6.644278 0.54042494 -9.737563 7.3058906 12.84113 -5.6049356 5.086567 1.4709507 1.2617418 -3.6233635 5.331863 6.089408 -10.533601 2.2392168 -0.14375705 -0.15829523 1.6632581 -7.3972735 -5.2710705 3.799578 1.100879 10.257248 -4.702186 -5.806343 0.50425595 -5.658085 -4.5693026 4.051801 12.5932455 6.2204638 -0.38937536 8.786786 0.5262269 5.24153 1.739361 -7.560896 -2.0895727 -2.5032847 -7.582523 1.973211 -0.34588948 2.0111132 -2.688803 4.5111227 8.435063 5.1377673 6.41669 5.793464 2.6173754 -5.3467116 -1.4583006 -0.050125048 -0.4554147 -3.458223 -0.120509125 -9.041123 -1.446125 12.053532 3.464217 1.5113761 2.0076208 -0.50040185 5.278251 -8.162171 3.1321783 -2.4718816 -4.00907 1.8661513 -0.7652775 3.1895294 -3.2637644 8.412027 3.8525603 2.1399374 -3.632219 1.4597269 2.1245294 10.20854 2.2948825 -0.02786133 -1.1412262 -0.23928069 10.901821 -8.665376 2.398647 3.577818 7.704947 -2.105539 -1.8802651 -0.7078347 0.41304594 1.1974286 3.0831435 3.7827184 3.5849476 0.61213887 -4.745742 -0.4855951 -8.616655 5.517934 0.3295949 -0.26357323 3.483618 7.742276 -4.1437807 0.9316794 -10.858119 -4.6856027 -1.3581451 3.05623 -7.1699877 7.377003 6.12027 7.537595 12.818198 -0.21089256 3.4121628 0.52643853 9.252683 -17.826689 8.954326 12.454208 -3.0495021 10.804608 9.790445 -7.3094716 -4.6446204 3.63376 7.972544 -2.9660287 3.7783883 1.1920527 10.485407 4.8428354 -3.0899892 0.38352612 1.6532568 3.4565377 8.296814 -14.549539 -3.5642896 9.139557 -7.491813 -0.375717 -1.0801501 -1.5037289 -9.613674 2.325695 -2.6667364 1.6695404 0.35661912 8.625532 14.09091 -3.6389813 -10.89878 5.2463684 -2.2810411 -4.7720785 8.966574 1.2424741 2.8172958 10.540869 -4.5111594 5.5389967 1.4146098 7.4115825 -0.93082833 4.503542 -0.34187275 1.7335687 11.519939 3.3893876 -6.8591366 -4.8601274 0.61064845 3.1687183 -4.1123385 0.11003887 6.9792666 1.7526085 -4.0043173 -0.8314105 3.521929 6.3141284 0.8952755 10.278738 1.1552266 -1.4233621 3.2672498 4.2740154 6.2418566 4.0189843 5.310971 3.426949 -0.64233196 1.4189453 1.807842 0.4152634 2.9945843 -4.686328 0.883255 -4.0791044 2.4263573 -1.3613088 -4.5308957 2.2651813 7.8255205 -9.098522 3.7801428 -2.5159886 0.91971815 -7.122052 6.0681033 -3.2504513 -3.7608526 9.308002 -6.568484 3.6656775 -16.050266 5.4537344 -7.5870123 -1.5098181 -4.669812 4.2733974 5.8044615 1.6623306 -0.76111037 -6.6327434 2.8555996 1.8785181 10.393731 -2.99121 -7.392005 -5.7656527 -2.412015 -0.7980866 2.7597504 -1.9222568 -1.0712237 4.002489 -0.8960193 0.43436587 -3.8246317 11.595472 8.085032 1.4822195 -1.3051833 0.1462499 4.568893 -5.3749967 8.59482 -2.1819468 -8.199676 -5.7037473 4.5604343 -3.9614604 -4.9871373 -4.7324133 2.8945978 1.45673 5.3068757 -3.7766879 8.069303 -1.9393923 -4.7032757 -2.829399 0.71605384 2.4402785 -1.7331604 11.755024 -1.0433879 1.4428072 8.538276 -4.47515 -6.735044 5.7334795 -3.697979 2.869535 6.969674 8.412436 2.3856876 -6.0059824 6.141903 7.3825164 4.777845 2.383977 5.3617487 -0.9857939 4.972427 -1.3957925 2.5035758 1.0138268 -0.09474532 2.2058709	Ethyl stearidonate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of stearidonic acid with the hydroxy group of ethanol. It derives from an all-cis-octadeca-6,9,12,15-tetraenoic acid.
21774994	14.412947 19.9516 -5.9325323 3.4277346 -6.411265 -31.434458 -25.668001 1.5312536 18.56724 21.544027 1.9727936 -1.0950189 -14.771643 32.80014 11.594327 1.8673377 22.487907 -4.2154837 -43.6457 20.321417 -14.224771 -37.273712 -37.06502 -0.9692643 -28.692734 10.488358 -3.8945975 23.101486 4.9968925 -15.247364 11.159879 -7.7272134 8.883237 22.486298 44.97244 -12.0513935 -1.6225858 19.94931 -10.850668 -13.014078 -23.653591 16.53692 24.598427 2.2692628 -3.2354867 -20.875011 5.537604 -4.0386286 -5.4769673 27.364632 20.656212 -22.410162 27.798342 -6.554503 23.137308 9.761777 -8.449213 15.30362 -11.028543 1.9171222 24.845512 -18.585972 -11.899341 38.278587 -11.559897 -10.3389435 8.516836 21.676931 5.074354 -22.996592 -8.788468 12.607566 -14.469187 6.5878816 15.204218 -5.947248 -16.577532 22.387392 1.6260087 10.70018 -25.080877 -5.790075 8.73776 14.971078 3.5691547 -18.564323 20.293964 -15.537318 24.185911 -11.85335 2.2974222 1.6951685 -3.6498764 3.8212304 -15.99636 -0.10097845 3.515038 -3.317691 -4.7916656 -18.710114 12.01542 -14.36206 -27.926023 -3.238314 33.5152 16.807037 -1.4548684 -15.658806 -10.8832655 7.1195054 -8.099924 6.23999 15.877889 -1.423347 36.195587 -22.06399 -8.671607 3.9492521 35.65499 11.656025 10.866193 6.003559 -19.071766 -6.878462 27.950665 -47.38107 40.326313 9.666526 -25.916897 21.843956 0.1999159 16.39057 -30.67089 26.806494 47.961346 6.246473 13.786142 7.3543034 12.643781 28.747082 4.4242682 -5.0646467 6.3078794 11.324408 16.251293 -2.7692904 -14.858635 28.782497 -30.186487 2.1060207 8.805869 0.055878773 -19.419561 4.2713985 4.6350794 0.38870713 30.11978 18.963549 20.787527 -13.399515 -36.09073 -2.1097736 -18.193222 -6.5430703 -6.204866 -5.317886 44.04538 21.02761 -29.823702 -12.217929 4.738623 15.155392 9.549236 -0.1171419 -8.886172 -0.54777443 6.26977 21.96651 2.2022345 14.93326 -20.190563 11.671907 -24.5925 -3.2227824 10.309165 -8.976484 -2.2962718 -13.8602085 7.742725 -1.6390104 21.266989 5.1892667 -2.9566967 5.4610524 4.892475 10.384859 10.250323 -2.0380952 10.181742 12.409222 12.116584 -3.3025994 10.744416 31.840893 19.722315 2.1494226 5.040827 -13.045323 3.3689883 12.496776 8.786562 -9.947427 -18.026659 -19.536077 -11.21121 16.292118 8.303473 -6.064114 1.5048203 -20.050013 6.503739 -23.465435 -2.5923953 6.46107 -7.9515758 -22.00503 -25.810654 -6.9596076 6.5439243 9.277977 4.017135 -2.7456746 21.176891 7.293414 2.3438613 7.778794 21.230923 4.608467 -20.489498 -22.761574 -11.395136 -18.84823 -21.386288 3.9548254 6.515707 -2.5268133 7.97499 -6.747358 -14.683621 -28.457293 20.43112 10.446339 -5.5524883 12.479878 18.073029 25.068254 16.782518 -27.291748 -15.538721 2.5432475 -30.573915 4.676913 -8.930981 -1.7969934 -15.036809 -19.359053 7.0135927 -9.880675 20.306742 7.48366 -1.4991089 -1.6085904 -1.422023 2.0558968 35.448666 9.521091 9.080164 -4.2442627 -7.2371078 5.967569 -14.232199 -10.648854 1.207109 13.880947 5.845335 -25.602842 -38.809643 -12.861785 19.300941 7.1556406 1.7468382 -10.011248 45.122154 -2.3482432 -0.83095956 -38.573887 8.377976 -15.977008 -0.90138113 14.763748	51-hydroxy ciguatoxin CTX3C is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused hydroxytetrahydrofuran ring. It has a role as a metabolite.
10922465	3.375271 3.7220979 -2.4639254 -1.9816287 -3.7404907 -3.2308662 -4.936453 -0.16714774 -0.7517797 6.150555 0.80961746 -2.0547342 0.38412735 8.053968 0.56894517 0.9068885 6.2496715 -1.9866207 -5.2524314 5.537106 -4.454074 -5.797567 -5.8001904 -3.4564152 -4.6698413 1.0018121 0.93224263 8.945202 0.18767546 -2.9641461 0.41155753 0.596983 -0.65877444 3.2915602 6.5292435 -0.26038715 -0.31137115 4.078688 -2.2800975 1.3435506 -4.1092167 2.3733108 6.242222 0.5590323 0.37752208 -3.4758687 2.2176068 -2.5647142 -1.7193877 4.195449 5.2773304 -2.97514 3.1638472 -0.26789644 3.652338 3.4330199 -0.47612587 3.0836549 -0.9170195 1.3992424 1.8384547 -3.6369343 -2.1357484 6.0427766 -2.0449688 1.5157913 0.74764824 2.9100473 2.7027946 -1.8066256 0.038016558 4.317628 -3.6707728 -2.0198622 1.3019259 -4.7413907 -4.5347996 4.7880225 3.7262473 3.7507594 -4.391198 -1.5211985 1.1621234 4.31819 2.9946172 -5.533578 2.4675217 -2.762583 7.8980446 -2.8373697 0.81190443 0.22907192 -0.58236164 3.256029 -2.8692622 2.1963265 -0.53910106 -1.0438216 -2.484505 -1.4257725 3.1948955 -6.5897026 -6.962341 -1.0456424 3.846786 0.69758976 -4.8922997 -3.8801756 -3.1636095 3.7868187 -2.0784438 -0.22740228 0.82757986 0.4269864 3.3161442 -4.7395344 1.2744877 1.4997512 4.099214 3.4345157 0.4716644 1.1259439 -1.4636728 -2.7813811 3.6367755 -6.625166 6.756927 2.4957016 -3.3505936 4.291706 4.0439963 1.8392855 -8.866966 3.0365572 7.023431 2.196143 2.8382454 2.0264282 6.5439014 4.6018696 -3.344609 -0.09667169 -1.7828944 3.2844532 1.6491326 -4.5926294 -1.9786241 3.6320693 -4.4963202 2.037696 -2.5139832 -1.6755378 -4.9996753 2.3004935 3.609603 -2.1483114 4.98379 3.434216 3.087255 -2.6448548 -5.9780636 1.7444494 -2.828258 -2.7560701 -5.0750704 -2.9358883 4.9621396 2.44002 -2.6198764 -0.6575028 -1.581348 1.5533563 2.225038 1.5770627 -1.3962734 -1.892432 1.4099784 5.417681 -0.2990228 1.2797949 2.3980248 3.1304154 -3.728689 -0.86488736 3.620721 -2.6654878 -4.509427 -0.13296111 1.5233793 2.1731422 4.9997582 3.6983738 3.0752127 -2.558331 -0.3515712 0.29890162 3.4429376 0.00086532533 2.0726318 2.4617329 0.70709467 -1.6278331 3.100957 4.4579062 1.0312335 1.547394 2.2155013 -0.7489697 1.8939842 4.592801 1.3413987 1.0043612 -1.0027204 -1.8937486 2.148805 2.0781546 -0.8461145 -3.2848268 0.7755512 -1.323873 1.4686322 -0.790761 -2.6897984 2.3105483 -2.6474528 -2.3597863 -2.2312584 1.2544609 -2.0434961 1.6358234 0.10620859 -0.07423255 3.6022496 -2.3780947 2.3431299 1.993263 1.2412671 0.5843824 -0.9363151 -3.7161412 -2.781609 -1.3668009 -1.8462596 0.7228849 -2.673968 -2.452283 -0.01695183 1.8795683 -1.8155614 -4.1764326 1.9231808 2.0648112 -0.49425533 3.2426324 0.65611356 3.2015233 4.402091 -3.3610008 0.9294651 0.8453305 -4.3279386 0.3882674 -4.0961995 -3.622153 -6.3452697 -1.299857 1.1632882 -1.8157468 2.0151453 0.5658955 -3.3897614 -0.31740728 -1.4856455 2.35321 2.76379 -5.004259 -1.5093225 -0.8386688 -1.4013488 -3.3062482 -7.105922 -1.9313666 0.46114376 1.3402987 -0.9143521 -6.172773 -5.104162 -1.6298362 3.6037529 2.5056732 0.18283668 -2.6422532 6.7278457 -0.8858957 -2.2651577 -6.9241104 1.981573 -1.8043895 -0.09761115 4.566225	(+)-artemisinic acid is a monocarboxylic acid that is prop-2-enoic acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua. It has a role as a metabolite. It is a monocarboxylic acid, a carbobicyclic compound, a sesquiterpenoid and a member of octahydronaphthalenes. It derives from a (+)-artemisinic alcohol. It is a conjugate acid of a (+)-artemisinate.
48132	-4.4717603 2.223379 -0.8327247 -3.3283587 -4.1033874 -7.458889 -4.861033 1.7669427 -2.9764135 2.5991883 4.8426137 -5.0163355 1.3840451 5.8833976 2.1832712 -1.3090439 6.5240483 0.15528102 -14.541206 3.604972 -6.208042 -1.4668193 1.0356946 -8.849175 -3.8774004 -1.1132128 -3.440209 12.925482 -0.47680634 -6.014663 -1.2770767 -0.86296415 3.4150772 5.5810065 3.7125509 1.2400792 1.6698155 3.0157528 0.25950658 -1.6315559 -5.690732 0.56606483 2.2462223 -9.303998 -5.576894 -6.1103663 6.9257545 -3.072373 -1.5322194 2.3084443 12.270463 0.22877756 4.8668137 4.860575 -1.4489778 2.2981644 -2.1875424 -3.1761363 -4.479914 -2.8475459 -2.0318294 -1.3119158 -1.508033 6.46626 -0.20164973 3.5393884 2.7334242 -2.8846772 1.9869063 4.783553 -1.5343196 8.562316 -7.7013435 3.0503645 -6.8309774 -1.6947653 -4.2528176 6.175724 7.5891967 7.7332335 1.0918276 -2.2242832 -1.151023 4.3222733 -1.6792282 -6.565852 3.7859693 -1.5598752 12.046382 0.43965983 -0.6195766 -12.273705 -1.1259463 1.5442343 0.020588774 1.8114886 3.1369991 -1.8352307 -5.441616 1.0334069 4.771804 -2.2095003 -4.86217 -3.5421605 0.5783855 4.2111306 -0.5157869 -4.2924137 -1.0760248 8.233597 -4.067489 -4.625891 -4.4782243 -2.5080857 4.0400205 -2.4854522 1.6114647 1.5683883 4.908946 5.0758657 2.050881 -3.6951249 -5.5674763 -2.715449 8.817868 -11.2797165 9.355477 7.143778 -0.9338087 3.7814388 6.3520474 -4.9396677 -11.232661 3.7761514 8.876168 5.755276 -2.9418867 -5.5480337 3.5165548 3.498384 -5.2597303 1.5550965 2.3461819 5.183021 13.847696 -11.457505 -5.2619686 5.2654624 -7.805839 0.2561665 5.6525526 -8.344995 -11.874914 4.5029135 2.4070227 1.5746843 2.930925 2.1197221 0.33405876 -5.6092443 -0.6566186 -1.3601973 -2.91247 -2.3815253 -2.033916 -4.034001 14.9323635 6.6441956 -4.9152517 -4.787755 -0.34890872 2.3130376 8.372688 -3.6182823 6.1975994 -10.051048 5.7685347 -2.3592944 -8.6741085 -1.1887501 5.980325 2.0912344 -3.6384637 -2.4616013 4.7345104 2.6471758 -12.312658 4.687138 1.5083649 0.99727255 10.347383 -0.19427544 0.84213936 -5.789827 -3.5665765 -3.902255 7.2636776 0.081032924 1.7702596 1.1061653 0.8005235 -6.0235333 6.603893 4.400376 2.4639046 -1.5760721 -0.89371353 -2.5539758 5.465404 2.7199085 -5.4006743 8.841039 -0.24778785 0.7768912 8.914218 3.5300798 -5.9039187 6.8851914 4.7094812 1.2837474 7.421237 -9.343195 -7.3304567 -2.6130626 -10.651768 0.83320487 4.5945454 -2.5302353 1.7693213 1.3114169 5.6768103 14.933512 1.8209871 -2.1292477 -2.1960309 0.81726235 -0.91545665 0.9392679 -2.4494772 -2.1291502 3.2054315 -5.6474423 -3.5173676 1.8415458 -2.6358492 -2.685571 4.050065 -0.2733232 -9.85372 1.7871534 0.4190982 6.2766705 8.646494 0.2610606 -4.6600566 4.9665923 5.9682016 -9.619672 4.7822957 -3.8665805 -5.19905 -0.24336098 -4.6815677 -1.544008 -5.251471 -4.309958 -0.052355826 2.8029227 3.9155593 -1.4583831 3.486106 -6.3912554 2.4601986 16.283438 17.298735 -3.9328985 1.6186106 7.561279 -2.9165452 -4.3843102 -12.299905 -11.3283205 -14.057692 4.841174 3.5320394 -1.0850813 -0.8405371 -5.1192718 5.3091807 1.4944812 6.4914546 3.1848898 12.203192 -4.968201 2.9526105 -10.077503 2.6755824 4.9239154 4.8829637 4.902683	Tralomethrin is a carboxylic ester resulting from the formal condensation between (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid and the alcoholic hydroxy group of (2S)-hydroxy(3-phenoxyphenyl)acetonitrile. It has a role as a pyrethroid ester insecticide. It is an organobromine compound, a nitrile, a member of cyclopropanes, a carboxylic ester and an aromatic ether. It derives from a (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid.
122198235	4.1422215 11.628874 2.6294901 -12.050471 -2.141366 -14.724651 -5.5279408 6.5308585 -9.247753 8.704309 11.292883 -9.937483 1.6835036 -1.5165007 -2.6347396 -8.236912 2.2714586 3.3913522 -14.140444 7.3592 -13.519755 -12.702 -8.896849 -16.703762 -6.582784 11.889024 9.512626 14.3780575 -5.763114 -12.721922 -3.5998468 -12.494323 -1.4193335 13.589252 14.205697 8.557449 -1.4813997 13.39807 -2.6967697 14.363872 -4.4066505 -10.093218 3.114369 1.7752169 -15.807566 1.6106465 0.6924168 2.258992 -5.921144 9.308817 15.292657 3.6645074 10.141542 9.58405 8.018507 -3.687301 6.2011604 -0.59973574 -1.9537331 -4.358734 0.642871 -10.864946 2.8633568 12.734485 -1.7933663 1.4994394 5.513268 1.4635082 4.318446 -6.9009333 4.4412656 6.565392 -10.610925 -0.2294233 -5.699413 -0.0037824586 -9.13976 4.7288775 1.2709407 5.948795 -11.6481 -7.837651 -0.01682859 10.204894 5.7605634 -6.0362034 -0.9200782 6.0384965 9.4050665 -4.8026342 0.7970172 6.8930407 3.4538026 3.0735493 -6.164459 2.918733 -0.66147983 -1.5031105 -2.5831788 1.4147539 6.325368 1.4000244 -9.836482 -6.2120476 -3.85471 2.171968 -4.5754414 -1.3763297 0.59089005 12.947014 -11.311384 -4.3425083 -12.664966 -0.73488426 3.9738295 -3.0658998 -1.5073701 5.6842303 8.547714 11.241494 15.012721 0.13734809 -5.8046126 -2.6052995 8.613776 -19.471987 17.103415 17.368248 -5.20865 8.476183 17.566057 -3.5274153 -9.12329 6.9824643 12.206333 -3.0624075 3.5327985 0.52633625 21.389654 3.0933068 -1.4682342 -2.0222943 4.5680637 15.463113 15.098938 -16.738703 -2.2725897 12.653122 -9.457148 1.0475603 1.8073989 -0.10084528 -14.047129 1.3458823 -2.546764 -1.1581249 9.879604 9.652725 15.470445 -6.002257 -21.031576 7.2497163 -4.739853 -12.259643 6.283507 -10.838504 12.943196 10.412836 -11.219697 6.6770277 -3.4165912 10.844344 1.3912045 1.4785788 -0.29776162 -3.2249472 17.423801 11.567511 -10.252871 -14.873149 9.32191 1.9306948 -11.686434 4.772248 9.595578 2.8414702 -7.2194586 -0.13730675 8.128691 12.60913 10.5555105 18.031105 0.86298794 -4.89108 -6.5485396 6.5213866 6.815793 6.9531455 6.242763 -0.8280873 -7.154731 -3.793822 5.113566 8.34358 1.5228814 -5.022934 4.8173895 -0.69048756 5.921879 3.0452914 -0.8621726 1.0145302 5.420921 -9.515117 6.415403 0.66347533 -9.867892 -8.152297 4.8281937 -1.8452809 0.7968229 8.48909 -7.3989744 7.815541 -21.20965 0.43387562 -6.5564427 2.1195931 -12.203562 7.119209 1.7581117 2.8501666 -7.6319323 -7.123629 6.4856277 0.1630173 13.775996 -3.4647448 -5.369912 -2.7605453 4.1372194 -2.2893608 -1.8911515 -6.3558173 6.3311 -2.5089798 -1.4326634 0.4191751 -8.986455 7.476286 16.630165 4.699152 -2.6417801 7.175391 -0.5268508 -3.6130228 17.404243 -9.07904 -4.6572123 -5.4607534 6.215053 -10.447163 -3.4824185 -4.4058275 2.6715217 3.7750895 9.039261 -0.77842456 16.2812 -5.4391937 -6.613419 0.317196 6.9344935 9.365086 9.287989 6.4609947 0.9127244 -1.6000983 -0.39610663 -7.918497 -12.245269 2.82582 -4.6049395 0.91093814 13.478046 2.9262755 -1.754778 -1.0115921 12.025144 3.4288182 17.113094 1.2108167 11.686863 -4.7813516 0.21992615 -11.518921 4.4517956 0.19117382 10.099261 5.2658796	(S)-PGA2-S-glutathione conjugate(2-) is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGA2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin A2(1-) and a glutathionate(1-). It is a conjugate base of a (S)-PGA2-S-glutathione conjugate.
122384364	1.5379522 4.5314636 -2.3835864 -0.8497132 -4.27546 -5.414797 -5.107258 -0.87910527 3.689501 5.433534 7.090147 -6.2360654 -2.0499952 10.084867 2.6676285 -0.21787621 9.303552 -0.86700207 -9.896415 3.4264917 -1.3142444 -10.71362 -8.624959 1.9288069 -6.165599 0.88207096 -1.5136993 9.169829 0.76571524 -5.7360168 2.49961 -1.3729041 0.5537118 4.6956205 7.74563 0.85835874 -1.1943082 3.5457985 -2.653844 -0.87226 -5.4915276 3.2530215 9.258341 -3.5502188 -0.073241204 -3.2809544 1.3155984 -1.8588573 -2.8912036 3.4814334 5.9571247 -4.24662 3.3423817 0.6657189 1.3824944 7.536726 -2.8213794 4.6671233 -1.2577324 0.7956044 6.2281933 -5.3310914 -5.039225 9.530664 -2.65014 -1.3316598 3.9650555 6.4117723 0.6675351 -2.1962442 -4.0569906 -1.5489755 -4.361517 -0.04069472 5.0846734 -2.6990654 -1.4982473 11.343716 3.6252475 5.440067 -2.0549176 -1.9319047 1.5388302 6.21195 0.82418334 -4.803674 3.597516 -3.6644235 10.5845585 -3.8359103 2.3508842 -0.6126316 -4.084555 0.8353033 -4.6214995 4.5382495 0.7146565 3.4395678 -4.151372 -2.2713692 0.26930106 -9.030163 -7.7195745 -0.02246616 7.1511254 4.1016216 -2.10425 -6.9151244 -2.7672417 4.7065463 -5.895468 3.587046 2.4577584 -2.3208525 9.324594 -3.7094178 -2.1112924 -2.6319528 5.5244536 5.8911433 1.8536142 2.563981 -5.278204 -3.2706454 7.6132517 -10.018831 8.267886 3.0836327 -2.4607446 6.563721 0.16047034 3.369799 -7.3593493 2.6280158 11.476299 5.316478 4.053439 1.5426816 6.965346 7.7452364 -1.7841417 -0.072958104 0.4478059 3.0951211 1.9598482 -4.223676 -5.7929893 3.0168755 -3.1167796 -3.236529 -1.2670178 -1.1438355 -8.188236 2.4547837 2.0873399 -0.54198915 6.20338 1.3488168 3.9062464 -4.5733657 -3.131789 2.583532 -4.2864256 -2.822003 -4.6247363 -0.41893846 12.351018 3.2900562 -6.9574766 -4.997386 1.5513152 4.7557287 2.869219 0.13567087 -3.5963414 -2.132402 0.16937152 4.423749 -1.9770604 4.59779 -5.8358 2.5373056 -11.036324 -1.9852282 2.2258675 -0.1878989 -3.8202052 3.2473166 1.8019334 -0.85451293 5.4290895 2.7505877 3.334195 -2.1288292 2.133824 0.25328106 7.8903027 -2.1391118 0.818338 2.1878092 1.0883168 -1.377664 2.203685 8.458105 3.5092282 3.3777924 4.7974586 -1.7642372 3.0460134 4.460615 1.7728856 -0.8601564 -2.1919866 -6.4740033 1.9869885 1.1176155 0.60516995 -1.6488168 -0.23479937 1.961013 4.0815353 -7.412415 -3.5858033 0.10863254 -0.8635878 -8.339315 -0.24004194 0.108855635 2.663621 1.2898427 1.1439528 1.450282 4.7313876 -0.8165309 0.47292268 2.2822335 1.0756292 -0.31936556 -3.3010912 -7.931988 -4.769657 -3.216908 -9.206524 2.4769235 -2.4002695 -3.9871857 1.038784 3.141809 -4.61344 -5.7174077 4.450233 2.4043357 -3.1124759 2.361851 -0.44584906 5.318424 3.6365187 -3.2274532 1.2407912 0.08567567 -7.0001345 -1.0404227 -2.7856236 2.6772313 -4.142214 -4.194416 2.145183 -1.1391757 4.1316247 -0.0031229965 2.684796 -1.7644192 -2.1873102 8.753799 7.203296 0.47030392 -0.51747525 3.0153728 -2.5750022 -3.2452528 -10.519209 -4.2323966 -1.97334 4.673219 2.282844 -5.055223 -8.357309 0.08920106 8.09531 3.323153 2.8149347 -1.4067276 11.187412 3.217765 -2.6739554 -10.421307 3.163607 -4.0381875 1.5191011 6.419907	Botryosphaerin H is a tetracyclic diterpenoid that is decahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dionewhich is substituted by methyl groups at the 3a and 10b positions and by hydroxy groups at the 6 and 6a positions. A tetranorlabdane diterpenoid isolated from isolated from the solid fermentation products of Botryosphaeria sp. P483 that exhibits antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is an organic heterotetracyclic compound, a tetracyclic diterpenoid and a delta-lactone.
441096	2.887167 13.514385 -2.3138697 1.0408323 0.4526949 -15.837034 1.4318615 7.8142557 13.039666 2.9758925 4.056782 -6.8762455 -4.0712476 16.592054 2.8113098 -1.0147406 8.570099 -1.3485857 -25.526892 12.423555 -8.276415 -14.975242 -10.910672 -3.9070895 -10.008775 0.12329386 -0.8125361 11.164593 -1.5655018 -8.450558 0.41878828 0.50361705 4.980064 9.442243 15.890103 3.18525 1.1935463 8.139531 -4.0399017 -4.123296 -6.307709 6.76137 -0.049482316 -6.1711864 -7.5847096 -0.013774555 3.745017 1.4291239 2.0057728 7.5665665 11.099776 -5.8216915 7.3584886 4.8122025 10.871227 -3.6493487 -4.850629 -1.2868395 -8.392141 -2.8849235 2.5968134 -2.9841332 3.0468829 9.151604 -5.9939933 0.40700355 2.3047857 7.489932 4.377413 -4.0959654 1.8468332 5.2440863 -13.189448 4.8041415 1.065589 -2.9761846 -15.269968 11.017634 5.2470145 5.825038 -6.1481447 -8.121717 1.9333553 3.0268867 -2.1557205 -2.5109882 11.298169 2.0006685 9.518733 -8.567253 -3.2984219 0.29676253 3.3068202 1.8649032 -6.5883217 0.9619748 10.080974 -0.5837958 3.11454 -3.3506215 5.706579 -0.5029458 -14.190876 -1.9041464 9.189633 0.21808016 2.0165021 -3.5838566 1.0936354 10.087087 -9.889755 -1.1284969 0.25138593 -1.3630383 13.884705 -5.4562764 -0.81727326 -0.80484176 10.156682 6.317526 9.93181 0.54012936 -18.386133 -4.1134562 8.665635 -16.703768 18.753471 7.6640396 -5.249439 11.345437 5.285202 4.0352225 -16.304436 13.778554 23.351772 3.2745364 12.603927 1.3248821 13.488449 17.723803 -0.48169044 -2.908992 -1.6919551 6.436674 19.960798 -6.16511 -5.353095 18.396763 -13.514166 1.1318125 11.423971 3.4147563 -21.2129 0.113885075 -2.9708695 4.008218 17.291006 10.5421 12.055431 -8.242907 -11.150305 1.3735862 -18.533848 -0.96657836 3.2665644 -7.9066014 24.33397 7.7411714 -12.270622 -4.7052054 7.085678 8.386365 9.8476 -4.50099 -2.2958896 -4.321562 14.32882 8.598966 5.186253 6.342413 -5.7743297 0.9085405 -7.290578 -0.9038304 4.942227 -4.910621 0.665822 -3.4663498 1.5959091 -4.2518644 7.688219 6.869766 3.7267778 -0.35564682 -2.2253814 7.0945554 2.3465655 -4.857153 -4.4820256 1.834691 -3.827289 -7.16508 6.801684 11.52686 7.10139 5.3463507 0.012252107 -4.7585726 5.02949 8.92765 5.8101916 1.532711 -4.7019615 2.4490466 -2.9950342 5.7936506 0.43234253 5.141656 4.1823177 -5.019381 -5.1104026 -9.753043 -4.1109414 5.3052564 -6.3246717 -10.747823 -6.3008437 -2.362011 3.0189161 -4.445895 1.4163835 6.499403 2.5436547 2.0180902 -6.2162347 -1.7989604 9.949047 -1.5700111 -6.1144886 -5.8631487 -0.5276457 -5.7277665 -6.005162 -1.9322324 7.8341064 -1.8345014 2.428266 -3.6673384 -1.0868318 -3.588643 6.426664 5.4553013 -0.7902086 3.6676679 1.496316 8.131479 0.76702625 -14.16908 -4.4079237 2.2996333 -5.958745 -2.9592135 -4.3968916 0.7030087 -0.48561674 -4.1975694 4.5280437 -0.03856124 2.5691004 -0.8461393 3.7523308 2.230469 3.2381215 -4.477564 13.594865 7.7069826 1.1708009 -8.137102 2.0302017 3.592635 0.2508061 -7.9069314 -4.2111163 3.378914 5.8522544 -12.3422365 -4.4677877 -5.1096315 9.317695 0.9737862 -0.93333685 -8.508949 16.063087 -5.706468 0.59249294 -11.563143 -3.314495 -0.17373514 2.6489475 5.9194117	DTDP-3-dehydro-6-deoxy-alpha-D-glucose is a dTDP-sugar having 3-dehydro-6-deoxy-alpha-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-3-dehydro-6-deoxy-alpha-D-glucose(2-).
192722	4.8210735 4.6836734 -2.6689556 -1.6584299 -5.924258 -5.0014586 -6.10566 -1.655875 2.8881457 8.4917755 7.096467 -5.3502283 -0.79078966 10.675188 2.589259 1.2127718 10.552871 -2.083271 -7.372594 5.0060225 -5.3806505 -9.146724 -9.801151 0.44210115 -7.5642333 1.3615015 -0.49471042 13.804265 -1.1209933 -6.480797 0.073799975 1.7660133 -0.8042671 4.688324 8.790431 0.48718515 -1.5651827 5.0620117 -5.3916163 1.138889 -5.0733414 3.7777662 12.828501 -1.9442134 0.25260454 -2.7847311 2.9276388 -3.45735 -3.714947 3.420696 5.9354534 -5.911001 4.666423 -0.944906 2.2789128 8.396545 -0.6823386 5.8913436 -1.5956956 0.6739093 7.047561 -5.4105325 -4.343397 10.58861 -4.6460657 -2.2634602 2.4348752 3.9972713 1.7656167 -1.3879725 -3.6205118 1.3531561 -4.721517 -1.3859501 6.1229844 -5.4681907 -0.8650193 7.9433985 4.9468064 4.597106 -2.6186416 -3.2362583 0.016831653 7.979773 2.274197 -7.4016633 4.241032 -3.666941 11.928661 -5.532347 4.0423546 -1.0106996 -3.803318 3.0491273 -3.6303544 6.419905 -1.2872363 0.35081968 -4.468379 -1.6782482 -0.0011962652 -10.729153 -8.621718 0.5091961 5.127657 3.527317 -7.180675 -9.374091 -5.335128 7.6860766 -8.319181 2.7068393 4.306485 -0.52808905 7.389713 -4.4753656 -0.025284037 -2.1718385 4.1821504 7.2284465 1.3358583 3.640169 -3.945886 -2.9903677 7.867319 -10.148805 8.940888 3.9645119 -3.4391396 10.127611 2.8440976 2.1802528 -10.037834 1.429152 9.168653 3.6498654 5.968913 4.1951 9.092548 7.697302 -5.561258 -0.114326306 0.40471607 5.478086 -0.5098007 -6.266021 -5.726083 4.0706563 -3.5643547 -0.17621629 -4.238246 -2.7321825 -6.724862 1.2171078 4.5147543 -1.5180355 5.2305465 3.5839136 4.957061 -3.1111581 -5.0861945 2.4522707 -7.986662 -4.2750134 -10.991291 -2.2827978 7.095292 1.2722483 -5.710213 -2.9012184 0.19711621 3.0345435 1.5119115 1.1740326 -2.2165558 -2.4581764 -0.17074627 8.6339855 -1.2698418 4.126873 -3.5772598 6.0080357 -9.0646925 -1.0636661 5.8258605 -0.1724894 -3.9741564 2.3018246 1.2523944 1.4466347 7.551221 5.8337774 6.6372795 -5.9052625 2.2901638 1.651495 8.553005 -0.8983748 1.3236222 2.5680666 2.3847952 -1.0923907 6.059681 7.9103656 5.2906866 6.258957 4.3775454 -1.0891407 1.9583868 6.3249354 0.40957385 -1.4273819 -5.0687976 -6.530728 4.035035 1.7481629 1.225873 -4.2993274 -1.3828834 3.0452695 5.2644863 -5.197878 -4.1612687 0.075057186 0.9931623 -7.901745 -1.0356497 0.5919125 0.67320526 4.325602 -0.8411228 -1.112928 5.3024635 -2.9034958 2.2289226 4.396438 2.021525 0.3487533 -0.70450747 -9.071504 -4.3438463 -1.8908511 -5.602809 2.402168 -6.547266 -3.3539968 0.30837613 6.608695 -1.540379 -5.4575424 3.243798 1.6962522 -2.0376384 2.468104 -0.9351055 6.708099 5.1940265 -2.9092643 3.3641603 1.0797074 -6.6436715 1.1717411 -5.483261 0.44044515 -7.1432705 -5.1168633 1.0421 -2.6758776 4.051735 -2.5438316 -0.97595304 -0.55608493 -4.128816 9.7959585 6.373346 -3.2119377 -2.4772863 -0.12559682 -3.5753894 -6.981682 -11.376364 -3.8575306 -0.5926789 1.4202702 0.056233488 -8.596834 -10.761719 0.43181977 9.406257 4.370255 3.1542635 -2.0224419 12.141916 1.3260583 -4.111507 -9.720903 2.010401 -3.070764 2.6696062 4.679888	17alpha-hydroxypregn-5-ene-3,20-dione is a C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20 as well as a hydroxy group at position 17. It is a 20-oxo steroid, a 3-oxo-Delta(5)-steroid, a C21-steroid, a 17alpha-hydroxy steroid, a 17alpha-hydroxy-C21-steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
152416	0.5874084 3.9882355 -2.52955 -2.9028401 -3.7576666 -4.5874968 -0.21671456 -0.12181322 -1.5612849 -0.5472225 1.3708321 -4.4142923 0.0015412197 0.9780802 -1.8362379 -0.8739816 1.1818641 0.2529887 -3.8083186 3.3457673 -5.7116327 -3.0930903 -2.2330317 -3.1710691 -4.2460275 0.4841205 1.2467177 3.6729355 -1.2923932 -2.6596277 0.7337123 -1.1521186 1.0895071 5.4845715 4.6138406 2.6786857 -1.2642329 0.041044787 -0.6906573 3.890532 -0.8027646 0.6199328 -0.77570856 -0.87045455 -3.6095366 -1.5035162 1.538422 1.1084353 -0.94063675 3.019619 3.4243014 0.74965584 -0.2566964 2.5561118 2.46717 1.488085 2.4912586 1.2381275 -1.084353 -0.93817335 -0.2894729 -2.195305 2.6020288 3.5261385 -3.8483582 2.1697328 3.9681373 4.5018015 0.1149401 -0.5422054 -0.18954784 5.4235444 -4.279976 -3.3632808 0.015099578 -3.2344563 -4.526823 2.4103417 2.354792 5.504512 -3.2185922 -2.9427214 -1.3783299 6.0413294 2.8147113 -3.6177611 0.20216313 1.086321 6.6976886 -2.0264206 -0.4323123 -1.3314558 -2.094196 3.5985637 -2.6566598 4.271552 -0.44434142 0.22640632 -3.2819912 0.10033003 0.84965867 -2.957906 -3.992755 -1.9776716 3.0434198 -2.1350546 -4.1171045 -1.581339 -2.8121006 4.9385805 -3.0450127 -4.1263924 -2.2420418 1.2118359 1.9907148 -2.3667605 1.3611922 2.4893315 2.4381907 4.0595264 0.78308886 -0.0776489 -3.5803413 -1.4820348 4.105113 -4.9332857 8.714715 4.848847 -0.33673897 3.1441767 5.7713804 0.18096358 -5.823775 3.2623096 5.7766633 0.3237779 1.384232 1.4442877 6.994191 2.1201746 -1.704543 -2.4737363 -0.040883273 4.577297 3.5171068 -4.503966 -2.53379 3.2261195 -2.6251314 -0.9437165 -0.9054273 -0.91433936 -5.4394403 1.2633114 0.94484735 -2.8190448 4.3990393 1.0511072 3.153822 -3.2309976 -4.267345 1.0828047 -4.520818 -3.411713 -1.6095936 -4.261196 6.5871105 2.7945397 -2.5044153 -1.5354164 -3.236794 3.2476673 1.7222668 0.6660242 -1.297225 -3.385429 3.3432765 7.0751147 -4.505251 -3.3149867 2.732697 0.007562995 -3.3948953 1.7616417 3.6702602 -0.28207117 -1.3801697 2.3998237 2.0632985 3.0753975 5.6635046 4.3676186 3.720514 -4.186992 -1.1838154 -0.28721866 3.45676 1.4364295 0.5143364 -0.6308937 -0.7844987 -1.6094663 2.3808172 4.502914 -0.6305086 1.2930745 3.4751744 1.0127196 1.3836205 2.8148582 2.86675 -0.3365033 0.337586 0.25890076 3.7204108 2.9405882 -2.6345158 -1.7224984 0.2613107 1.3475416 1.8470167 -1.8466387 -3.0269842 -0.15608615 -4.21169 -1.4408708 -0.75211453 0.3157435 -3.9573584 1.7563509 -0.24748161 1.2233428 -2.1026766 -1.5020113 2.651721 1.6881917 1.8067702 0.58817846 0.640728 -0.46214387 -0.20394495 -1.1990181 -1.5932355 0.42857915 -0.83172864 -2.9185634 0.5174854 0.5548824 -1.9556824 -0.2945264 5.4252653 1.7460489 -0.917614 2.4385014 -2.1248329 1.596402 4.168463 -1.564129 1.3133674 0.19412461 -1.4181206 -2.3372948 -3.357279 1.5890824 -2.5685816 -0.24124327 1.1208167 1.0903313 3.796802 -1.6205671 -1.0005196 -0.6365425 -0.17335597 3.3560452 3.989215 -2.4694033 -0.044690613 -0.20823108 -2.7761505 -3.205603 -5.745664 -0.5789002 -0.58508915 2.5913756 3.6914663 -2.7977905 -2.534163 0.7831251 3.5111609 -0.35930562 4.214342 -2.421375 5.053196 -3.5022912 -2.3937588 -5.332247 -0.23795563 -1.9932382 1.6609116 1.8026725	Pyroglutamylvaline is a dipeptide obtained by formal condensation of the carboxy group of pyroglutamic acid with the amino group of valine. It derives from a 5-oxo-L-proline and a L-valine. It is a conjugate base of a pyroglutamylvalinate.
135497143	0.6048177 6.293725 -5.3817115 -6.6987643 -0.8126473 -8.056783 -7.7445107 6.4153876 1.6301229 0.76879025 13.615414 -16.49779 2.5849566 25.275368 11.196385 -3.0306685 11.275381 -0.6772702 -20.897697 6.9530673 -4.0347652 -11.494621 2.153848 -7.984123 2.5990124 -0.33122644 -1.3015586 13.873646 -4.69246 -6.0011067 0.20084459 0.39984146 6.768885 9.773111 1.1560109 9.153176 0.68622905 5.587327 2.7895906 -5.842942 0.04621145 1.7160289 -1.2472389 -15.775872 2.8746467 -1.1595675 15.366815 -5.7665815 6.7614446 13.771221 9.286858 -2.1525218 3.7728043 9.410197 -1.8684554 3.56916 -9.11312 -8.539936 -4.0545225 -1.1797833 -5.0250106 -5.448922 -2.0465739 0.81081474 -3.715218 -3.6127627 1.353909 8.678958 -4.5382757 6.721681 8.37338 -3.014573 -3.7956867 -3.3384647 -4.674137 -6.8183813 -11.344428 16.996159 16.36044 13.91387 1.981017 -7.1576233 1.951175 2.5333471 0.417696 -1.1320235 0.07896596 -4.806478 13.981657 -8.40176 -4.6066785 -7.73719 -1.053027 -1.7824209 2.9702463 4.7090554 2.1781495 4.8015103 -8.1826315 2.4263532 -0.8399159 -17.858406 -13.137847 -1.8111295 8.1108885 0.9871273 -0.2741241 -5.568596 3.9563627 -3.323207 -7.44433 -1.5125399 -3.5247018 -3.16738 11.833397 -7.0413384 3.8759043 -3.5837774 4.3909574 12.189966 9.506851 1.5932944 -9.270448 -7.762166 13.242932 -11.272781 10.176719 5.420583 -7.171691 4.7225475 5.1857657 2.399435 -15.256548 -2.814124 18.211388 9.789907 -1.7697147 -3.0915718 9.711601 17.159857 -7.4700046 -5.6586223 -7.9268765 8.32041 15.757986 -11.213986 -4.466341 2.2709215 -12.494468 0.80562204 13.0987625 -4.959811 -27.680279 5.4879036 -6.5638447 2.3073854 10.204735 3.6052265 -3.536826 -14.167301 -3.0895028 0.56809556 -4.9113097 -5.7504406 14.201977 -7.026606 15.449491 9.955566 -1.7741911 -7.1362286 -2.4329145 2.0531363 11.593108 -4.187458 1.6059043 -3.221246 7.581182 2.6350555 -2.706072 7.6513276 7.2262487 -2.7383099 -11.888139 -6.0048923 4.323626 -3.8418903 -11.633311 7.820326 0.45567548 3.7776687 7.968309 0.42775208 -1.1456068 0.11378329 -11.960884 -3.6135137 1.9800189 -7.4050617 -1.9620287 -3.9001486 2.6472442 -12.29231 3.0453439 5.035918 -5.402157 0.08511007 -2.0006826 -5.953587 9.562898 3.2307284 -1.8099105 14.053052 1.2597435 2.4432611 5.1014256 1.1053982 1.119498 10.719833 -1.110765 -5.5760756 1.975082 -15.403429 -10.564868 -2.563939 -10.937839 -4.16082 13.214101 -8.595054 4.30404 -11.815796 8.230137 18.224762 5.334903 -7.0584636 -6.7083497 -0.72568107 -3.2553186 2.2538939 3.7189257 -5.186554 2.4029655 -10.290259 -10.097025 -0.8139455 1.4161904 -4.3395286 6.149244 1.3131559 -4.381722 0.8589932 1.3503027 11.259138 6.934757 0.4499135 -5.6854296 -1.321825 4.938568 -6.8824754 1.9250612 -13.092742 1.4403163 -8.745027 -10.211584 9.155628 -13.885911 2.9754207 0.08454871 -1.0540651 -0.8074467 9.219111 5.95992 -2.8617435 1.3441174 16.84882 14.054303 -7.2674007 8.371067 9.605355 3.7747097 -2.870796 -15.1490755 -11.380261 -7.2466955 11.154883 10.021529 -8.395032 4.831816 1.394099 12.437199 1.3762907 -0.34375972 1.4970331 10.145081 -5.4758177 2.1480465 -8.496317 5.0716195 -1.9845903 0.15830669 5.717088	Beta-hydroxyorcein is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying an additional hydroxy substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are both on the same side of the plane of the phenoxazine ring system. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is a cyclic ketone, a phenoxazine, a polyphenol and a member of resorcinols.
5318393	1.9169601 3.1167161 0.7601256 -4.9428086 0.3827732 -2.9736185 -2.2545738 3.771756 -4.7414656 3.528362 4.3457623 -5.743766 2.0522423 -1.4210893 -0.7204123 -3.47772 0.98644453 4.1962013 -7.0109925 -0.07949017 -2.5427468 -2.3413105 0.47354364 -9.283932 -1.950306 5.0446696 0.69690245 7.075661 -4.3881454 -4.746208 0.027897537 -3.519857 -0.32816878 4.9445877 5.8998904 5.022384 -2.8540306 9.593451 -1.078996 5.582395 -1.0239677 -6.040386 -0.3817519 -1.6510674 -7.5676494 1.1783552 -1.3930773 2.149039 -0.8842523 4.114732 4.824033 3.1306252 4.818887 5.038665 2.3738525 -5.012521 0.3764045 -0.9333761 0.96638256 -2.9875064 -0.5243 -7.8525147 0.396567 9.581491 3.6170855 0.62313455 -0.04906082 -1.0364196 3.2189047 -2.9385502 1.2267139 -1.1170124 -3.624109 3.2370157 -1.2657207 0.39051324 -1.0553699 4.7035933 1.9768288 0.84837675 -4.273194 -1.15637 0.7533213 6.221745 1.2804639 -0.528722 0.75140876 1.6911886 8.258737 -5.122156 1.6880547 4.712847 5.231786 -0.9078845 0.15743423 -0.90301824 0.635183 -0.16485967 3.429138 4.334592 3.206831 2.479696 -4.1874123 -0.85305715 -6.2145 4.5256615 0.44508225 0.81488174 3.0338438 6.103683 -3.3818145 3.7252908 -7.0002937 -2.303677 -0.46799242 -0.2539069 -1.6230156 3.9099827 4.1858025 7.3994217 8.510132 2.3424764 -2.3857784 -0.3154019 3.3969443 -11.298499 5.119909 8.208334 -0.6961608 5.2679896 8.265698 -5.3981533 -3.1488328 2.3490765 5.2661953 -2.308976 3.061054 1.8877039 10.513932 0.9508989 -4.584387 1.1181202 0.63052166 3.831636 7.4436016 -11.80783 -4.2475653 7.416739 -6.541621 0.8201797 0.84351903 -1.0437202 -6.59059 2.4263074 -2.9870694 2.2421088 3.7069883 7.3407736 11.145486 -1.1711571 -8.711118 2.65272 -3.3769367 -5.0708265 5.627222 0.2106741 3.951395 7.4186115 -3.6913314 5.1646194 2.8029616 5.9833198 -0.3888215 1.6688731 -1.6586754 0.21401578 9.91052 3.494061 -8.092621 -7.858529 1.2111046 0.7949155 -3.6929507 1.1650627 6.0299034 3.576837 -2.6034074 -0.108372636 3.490451 6.3255944 1.9344069 9.345396 -1.4095746 -1.1142612 0.051441636 2.076107 2.4738872 4.7924185 4.40841 1.2457346 -4.4262033 0.17887506 2.2644083 2.3996356 0.618822 -5.394161 0.9127386 -0.59126914 1.0525904 0.23946047 -3.1896522 0.9778371 4.207325 -7.640755 2.5051608 -2.4614692 -4.3345213 -2.9644623 6.525737 -2.9037905 -2.88608 5.8930817 -4.6724033 4.3271074 -13.208621 2.357956 -4.120406 0.58979666 -4.612002 4.772011 1.0401875 1.1010003 -3.4008634 -3.498663 0.6658455 0.6492642 8.107674 -0.5522209 -3.972422 -0.956596 -1.5368425 -1.8555967 1.793566 -1.0673827 1.4459511 2.029253 1.4219553 -1.3017377 -3.7116876 6.3390684 5.5717416 -0.9091621 -1.6018205 1.7917482 1.6366371 -2.8249645 6.0926056 -4.714649 -5.4638367 -4.0521493 1.7249643 -4.64913 -1.8544698 -2.8602977 2.9453993 0.7857113 1.986423 -4.939584 5.7284822 -2.4656842 -4.1137524 -2.590754 1.5742068 2.4745653 -0.51406264 8.362392 -2.8620067 -1.7478061 4.6757355 -3.8113759 -5.161912 1.1924938 -1.5447823 -1.7075456 5.929297 3.4363906 1.152882 -1.6520307 5.390245 4.9851704 6.1787357 1.20625 4.2770824 -0.49095967 2.5008693 -4.2734175 4.0331087 0.13221419 3.023169 3.645245	(Z)-hexadec-7-enoic acid is a C16 fatty acid having a (Z)-double bond at the 7-position; marker of early life stage mortality in trout and of physiologically active autotrophic bacteria in complex microbial communities. It is a conjugate acid of a (7Z)-hexadecenoate.
177368	-6.020702 -2.0798483 -3.2274804 -2.4054961 -0.101351835 -5.4571548 -2.38933 5.9929423 -2.2254806 0.51908326 -0.45966944 -6.2539716 -0.13326862 10.526451 5.0887647 0.84490573 3.3868833 -0.700197 -13.509536 2.1713498 -8.095256 0.7395024 1.2220021 -8.059818 0.23526657 -1.0253972 -5.571656 9.084043 1.1199075 1.1685684 0.28630662 -0.95285064 6.531366 1.9926353 0.6893573 1.6948029 -0.6383829 1.5116744 0.7997798 -3.6998136 -0.6582544 -3.6959586 -5.4411964 -8.135104 0.47616342 -3.7483351 7.8782268 -2.7526393 0.8896902 4.4939733 6.0432343 -2.2393467 5.1715736 9.22505 -1.5413837 -1.2174417 -5.2894897 -4.4312396 -3.9410586 -1.7875971 -4.223206 3.2273934 -1.3771193 -3.4298365 1.0653923 1.7377489 1.2207543 -4.6757493 -1.5136948 7.117549 2.5391762 0.5383859 -0.8900256 2.619597 -3.8530946 -2.1935709 -0.85584486 3.434451 14.094213 1.937901 1.7284583 -3.988613 -1.7505385 -1.5703292 0.048371147 -4.6332846 1.6640872 -0.90848553 8.157802 -1.3614432 1.1113982 -7.5272584 -0.68568724 -4.300784 0.5733618 3.758277 0.12017906 -2.658774 -0.26030856 2.3009984 1.3958755 -2.4901302 -7.294963 -4.8288 2.3699677 2.7048945 1.6654253 -1.1997948 2.753192 2.2081099 -5.4128118 -2.2259345 -3.5644872 -0.95130116 6.8970695 -2.214289 1.9256814 -0.099001154 7.235515 4.892815 2.9506013 -2.9089859 -8.231425 -2.1368155 6.193754 -7.2935247 4.4279456 4.3030686 -3.571783 4.708905 3.4911237 -5.4875703 -10.824629 0.99188083 8.714111 6.812055 1.3840579 -7.1779475 4.090231 5.32732 -5.5152397 -1.221009 -0.279859 5.616864 8.820944 -3.6097965 -1.4668059 5.0395813 -8.061962 0.071919695 4.7731194 -5.858 -15.678471 0.39737046 -0.033293314 -0.034646414 5.9428525 -1.4577626 -3.9667318 -1.3102144 2.318857 -2.478951 -5.073607 -1.1453952 4.2618394 -3.1537342 4.436481 2.981891 -0.06374678 -3.11858 1.8876665 1.0200928 9.546546 -8.33161 8.133919 -5.3512173 2.0471275 -1.9668607 -5.162833 3.0925503 5.021088 0.5197395 -0.49999353 -4.1245065 5.673742 -1.94718 -6.3883033 2.9243727 -0.2567802 0.69463724 6.125799 -4.14412 0.11269868 0.15043293 -9.271797 -0.7794399 1.9873685 -3.9514577 -0.8624797 -0.69767773 3.0041187 -8.817836 8.512889 1.0388072 1.8250146 -1.5022941 -5.218481 -2.8261101 2.5539968 2.9832332 -9.638179 9.980071 0.97046435 4.264208 8.423313 -0.52338696 -0.8242204 3.2894795 0.14748655 -1.0876157 6.4708314 -10.98913 -4.726898 1.0707017 -5.434526 -1.1246667 7.6630564 -7.0309196 5.411893 -6.6665945 4.49264 6.4266024 3.7049544 1.7656091 -1.3416525 -1.9288208 -1.867034 1.9942578 1.6640133 2.4784172 4.138194 -9.929503 -1.7735256 2.7476003 1.6651441 -0.17773873 5.093173 1.0204548 -4.738661 4.654224 0.7847849 5.3522334 10.428782 1.618826 -5.6425743 1.2643443 2.506105 -11.68674 5.3225117 -4.554876 -2.189378 -0.23399 -1.932311 0.2222079 -10.1165085 -0.058238745 -3.514402 2.4844244 1.861411 3.4665735 5.841821 -6.488222 1.9804275 14.998923 13.987092 -5.4280753 3.8733854 5.768607 -2.6757376 -3.5026455 -9.924941 -11.014405 -13.092649 1.1147587 3.1975458 -6.262231 2.491322 -5.1869473 4.359117 -1.337536 0.76384914 1.9894047 9.748162 -8.271486 4.3529296 -3.9140089 2.9256408 3.1997154 4.679797 0.79339206	2,4-dibromophenyl 2,3,4-tribromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 3, 4, 2', and 4' positions have been replaced by bromines.
123622	0.44742185 4.6621428 -2.6442442 -1.1089835 -5.9935575 -3.3292613 -5.9511337 -0.420851 1.7090158 4.4868026 4.9002495 -4.4440365 0.6984085 5.4275084 -1.3941813 -1.8337177 8.330976 2.25794 -8.007294 0.9452502 1.3114259 -0.9821719 -5.210301 -4.935552 -3.6265945 -1.9735558 0.039225385 10.920541 -2.682561 -5.3224196 -0.47387618 -1.6039445 -0.057769462 4.8542094 5.7948556 0.26524788 -0.47606596 2.8900223 -1.1415848 -1.3224151 -0.4409145 1.7399433 4.8590097 -4.456476 -4.6886644 -1.8542296 -0.01602649 -0.10438068 -0.26239613 -0.7665733 7.6683273 -3.451286 3.8013718 3.9758327 -0.56540143 1.2877496 -0.71464014 -2.1769629 -2.3633907 -4.2052417 0.24096605 -2.334597 -2.4205585 9.158401 -2.3269417 0.98405325 3.1024532 0.7642237 2.3476655 1.8647735 0.8480877 3.5088046 -5.5103436 0.01230105 -1.6904143 -3.2722793 -3.9592345 5.946211 5.707539 4.3306007 -1.8258443 -1.818159 -0.9301891 8.422535 -0.072692364 -3.738655 2.4064915 0.30528292 9.671743 -5.321811 -0.24335551 -1.4384041 1.609324 1.4442071 -5.1991787 2.532178 2.6364388 -1.2946883 -0.38663185 0.31406915 3.9786384 -3.4523108 -5.1549873 0.6552194 -1.1063585 3.8737168 -0.29925102 -3.9239838 -3.5421972 9.193903 -2.376546 0.20626952 -3.3176897 -3.8083694 3.4877908 -2.2563858 -2.8556416 2.160632 4.05252 5.647378 1.9142392 -0.88479847 -1.5172461 0.15401609 3.563868 -9.548984 10.669584 5.2663116 0.83010626 7.621258 4.2591043 -2.8328516 -6.9062824 4.4792814 8.799903 1.9631722 3.4650805 5.221322 8.021646 6.476101 -2.0398593 0.55559593 1.8310086 3.5770445 5.870602 -8.348761 -6.17505 7.6693835 -3.9717467 -1.278886 -1.0116912 -2.4312563 -5.8669505 1.5466095 2.3378398 -0.82861376 2.383358 6.110524 5.997246 -2.3441968 -6.6701717 1.8600595 -5.5898542 -4.3436804 -4.0902715 -3.8294265 10.355107 5.6680374 -7.1708145 -0.8747432 1.4656684 4.7917676 4.213491 0.52005374 -0.19824234 -4.4067745 3.899355 4.2702947 -3.4170713 1.4409847 -0.45618787 2.507132 -5.0328107 -2.4781764 2.5060475 0.12307267 -5.550288 3.9312167 1.6844423 1.3947841 6.7428927 4.5107584 2.5490496 -2.8528843 1.241149 0.5610328 4.7280703 -0.05786468 2.4820824 3.2398076 0.91022056 -0.34722465 0.29788113 4.408644 2.077424 1.3467876 3.6185389 -3.4298263 2.8515036 1.2996033 -1.2157893 2.4152586 1.8795414 -2.7645113 3.9367404 1.8791564 0.13755193 -0.20867252 1.2385551 2.7498262 3.299155 -2.696897 -4.531844 0.06773165 -6.7821074 -0.75904536 -0.10077372 -1.6693385 -1.5472271 2.0424306 2.4767506 5.5516934 -0.18661904 -2.7640524 0.7356266 2.6404214 2.397112 -0.56936264 -5.313816 -4.4090996 0.3076757 -2.303522 -3.969999 0.0052699894 -3.3700862 -1.9817932 3.1952317 2.9741843 -4.7656384 -0.17177424 4.771695 1.7956364 1.5556952 -0.2735097 -0.64722043 0.5497293 3.7389193 -4.5407815 0.088703826 -2.5544417 -0.9124633 -3.2261083 -4.409083 -1.6930292 -1.9909368 -1.4352176 1.4661217 1.9843403 2.9238336 -3.0706172 0.23419087 -3.5973544 1.3845623 8.947459 6.813645 1.867578 -1.5636425 2.2198172 -2.6821246 -2.9180925 -9.534917 -0.5273951 -5.4633894 -0.67386115 1.367955 0.19449836 -4.0540447 -0.96578825 4.476266 4.344262 5.713331 2.1121156 10.011648 -1.4085133 2.275565 -7.2575784 2.7716255 1.4746169 3.3278036 2.8228173	Imiprothrin is mixture of 20% (1R)-cis- (CHEBI:39372) and 80% (1R)-trans- (CHEBI:39373) isomers. It has a role as a pyrethroid ester insecticide. It is a member of cyclopropanes and an imidazolidinone. It contains a (1R)-cis-imiprothrin and a (1R)-trans-imiprothrin. It derives from a chrysanthemic acid.
90489020	-4.6807218 2.9776094 0.18213157 -2.2268052 2.003176 -4.378809 -8.31378 0.47120845 -2.742144 2.397748 6.331802 -6.573804 2.9743333 9.97988 4.961567 -2.8212807 4.8143125 1.8902197 -13.364981 6.2446804 -1.7151797 -2.0508597 0.07356101 -8.62674 -0.8942025 0.8190792 -0.3472627 8.878736 -2.4037852 -3.4344552 1.8200904 -1.8515012 3.6274004 4.7999144 1.217968 3.8724232 1.8598605 4.5446944 0.28329375 -2.3811007 -2.3808982 0.81460774 -0.46987054 -6.220285 -1.7092513 -5.6565313 7.457159 -4.520122 0.5105522 4.38571 7.2799363 -0.1946325 3.5792797 4.1303015 -2.5509958 -0.7664477 -2.031392 -3.9958546 -4.759439 -3.1370099 -3.5669465 -1.5102866 -1.0930111 4.2930284 1.6878545 -1.8499999 0.2049303 -0.097303666 -1.2500405 4.9159822 1.3618703 2.2965488 -2.3304753 1.6205416 -3.3753314 -0.4887304 -5.775549 7.321474 7.569471 8.243781 0.09662725 -3.9364705 -1.2093952 1.9980778 -1.0244534 -2.0435336 -0.23818153 -3.8704762 10.989714 -1.5112529 -2.7375782 -5.1735086 1.5154672 0.36941767 3.5823958 1.4228897 1.6644813 0.06678571 -3.7219596 1.5153531 0.8795872 -3.7050388 -6.120982 -2.664916 1.3102002 3.4410694 2.614722 -5.9673476 2.7947586 2.7254987 -3.0119796 -3.6900618 -5.499463 -3.0679033 6.9222674 -3.3283563 3.7319121 1.3020301 -0.2575234 6.222773 4.5483384 -1.9248035 -3.4689329 -0.03563957 7.4580016 -8.636694 5.999973 3.854858 -1.9654765 4.3743796 5.7595024 -0.8368886 -8.075544 1.928848 9.039607 3.3712795 -2.738081 -3.1912305 4.6216626 7.2924724 -4.3536406 -0.34479675 0.2690421 3.21779 8.611476 -9.596673 -3.7095902 1.6958627 -8.761555 3.0326178 8.3142605 -3.9833162 -11.239878 4.068485 -3.0043573 3.532336 5.3212357 1.1738533 2.0902777 -6.773981 -4.5262485 -1.2117906 -2.8847923 -2.8857055 9.565258 -3.8656886 8.808144 6.3659844 -2.0493257 -3.1373794 -0.80562747 1.0330272 6.8893766 -3.6917856 4.5832496 -3.8699093 6.2126427 1.654744 -8.835976 -2.5858033 7.539549 -0.98833096 -3.8816915 -3.133842 6.064179 -0.44082588 -5.9224343 2.482518 0.5854452 2.2361288 5.099699 -1.2333826 -1.4709175 -1.7358946 -5.397857 -0.7559809 0.99760956 -1.5940305 2.050678 -1.8181746 2.9061313 -7.344206 3.6381433 2.1622512 -0.17005426 -1.1355857 -2.0543685 -0.934913 5.5144067 2.21284 -2.828865 8.072249 1.8635956 -1.4919864 4.852589 1.4828721 -3.8474503 6.3957095 2.109801 -2.5003316 4.817243 -5.847193 -5.8444376 -0.22573328 -7.3023653 0.5171247 5.693041 -2.2809973 1.3482126 -2.8319426 0.43499005 9.402196 -1.1216997 -3.2966259 -2.2549014 1.5358524 -2.1584508 0.94454575 1.0696635 -0.14839418 2.2721124 -5.0934906 -1.8125374 -1.5543827 1.5232333 -1.3822143 4.3699474 -2.0842452 -3.1859288 4.3489976 0.80151135 5.333349 7.642929 0.027102694 -4.940581 -2.0971599 3.2174056 -7.661872 1.0654563 -6.591665 -2.0782046 -5.585134 -5.9240794 2.3725126 -4.1355996 -1.6098489 0.11797312 3.014643 1.3697574 2.714211 2.5822642 -2.6785924 2.6386104 10.484502 11.28618 -3.8970385 3.607299 6.1968374 2.1240141 -1.0648298 -8.893973 -8.424849 -10.085955 5.328809 7.2028604 -2.4535797 5.5150967 -0.99448687 5.977167 -1.1278129 3.2141557 3.1723802 7.525504 -2.6880205 3.1855304 -4.4378066 0.40235096 0.8006712 3.4298625 6.879403	4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile is a secondary amino compound that is 4-(2-aminoethyl)-2,5-dimethoxybenzonitrile in which one of the hydrogens of the amino group has been replaced by a 2-hydroxybenzyl group. A 5-hydroxytryptamine 2A receptor agonist. It has a role as a hallucinogen and a 5-hydroxytryptamine 2A receptor agonist. It is a nitrile, a member of phenols, a secondary amino compound and an aromatic ether. It is a conjugate base of a 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile(1+).
9161	-0.77243966 3.9168308 -2.8622973 -0.5799094 1.0745708 -4.6752524 -6.171102 1.7769407 -3.6232429 4.030224 2.671926 -3.161496 0.47546196 5.5815763 4.838205 -1.7854521 2.050086 0.7684608 -5.606009 2.1212544 -3.644482 -1.4626775 0.50424355 -2.308359 2.3593159 -0.11040422 -1.8140318 4.62236 -0.59528387 -3.697672 -1.4503462 -0.9873975 1.9322716 0.7257502 -0.5318276 1.9803207 1.3341435 1.1073085 -0.014171623 -0.5759492 -1.167795 1.7707211 3.2189093 -3.997478 -0.291112 -1.8188033 5.402417 -2.8278406 -1.5748979 1.6951712 4.537206 -0.43632346 3.3757071 1.6574775 -2.2275653 -0.70490146 -2.8280957 -4.3353515 -3.313328 0.04051888 1.9891901 -0.17613488 -1.7486502 -0.82250667 -0.87463176 1.0800095 -1.132089 0.83649325 -1.4937046 1.411115 -0.6947994 1.6717407 -0.9934808 0.47400033 -0.38679975 -1.7887703 -1.3604301 3.70794 3.8948014 4.0297747 3.2111294 -1.8375473 1.075263 -0.671676 -1.0464906 -1.3234429 1.2957877 -2.8557732 3.710593 -1.5954568 0.48259145 -4.28588 -0.12823135 -0.4793349 1.6062231 1.2467915 -1.4520209 0.16980675 -5.473425 -0.94843864 -4.306184 -3.299439 -2.6005495 -1.1283853 3.7558832 0.510509 0.6812943 -4.2743154 1.2480501 0.06564933 -2.1522067 -2.4866133 -2.891483 -1.1948684 4.757813 -1.5754681 3.2590795 0.1377289 0.19134024 3.256515 0.94818527 -1.0359666 -2.802931 -0.4281559 5.8100286 -4.1650004 1.5120226 3.516772 -0.42581332 0.9869418 3.7767816 1.2104003 -4.0886087 -0.4575261 3.0254226 3.1913035 -2.0625622 -3.8700037 -2.1206653 3.4655492 -1.6932448 -0.20401092 0.05053554 2.6504996 5.8775086 -1.9477208 -0.41691887 -1.2208667 -3.342625 0.9526172 6.5600214 -5.8393164 -7.680797 1.3300955 -2.907547 -0.7718991 1.3864625 -0.5517063 -0.45632753 -4.5150237 0.6050433 -0.8308793 -1.8106784 -1.8140298 4.795151 -0.94014025 5.0798984 1.8807443 -2.686677 -2.3741105 -0.5363459 -0.5482427 3.477069 -0.36989057 3.369004 -2.8200026 1.7471348 -1.372325 -4.2711587 0.5513027 6.0652394 1.1353223 -4.084143 -2.491341 2.4086566 0.060573243 -6.4163127 2.8199556 -2.0395045 0.36072302 4.201992 -2.1399 -0.8647833 -0.90249956 -4.1555767 -1.8284961 3.352841 0.87803614 -0.870372 -0.055757694 1.0255551 -8.330496 0.24420708 0.95976794 0.8071365 1.9342967 0.6099305 -2.6341639 3.798258 1.5536494 -2.1826856 6.3115854 0.86564684 0.118888944 3.490526 0.40748584 -1.9847951 2.1665523 -0.971979 -3.801611 2.3194203 -6.8740244 -3.5571504 -3.1946917 -3.5914187 0.16456595 4.7154074 -1.0782447 3.0104883 -2.2835362 3.0523725 7.363756 2.6735337 -2.1900868 -2.0070517 -0.48353022 -1.6717539 0.094977856 1.199356 -2.6755838 -0.72911227 -3.7542005 -2.769631 0.74112755 -2.3380744 -1.7814459 2.5164466 0.07343977 -3.7489276 1.1366496 0.7514548 4.2730336 2.8189569 -0.9290417 -1.975852 0.25516978 3.0478637 -1.873629 0.40320614 -4.992603 -1.2736849 -1.5666635 -4.180987 2.788643 -5.303033 -1.091821 -1.8725569 -0.9716594 -0.0662171 3.9574246 1.9255716 -1.2969266 -0.5200007 5.3638034 6.3040695 -2.8667805 3.1031606 4.487621 0.8974734 -1.3166478 -4.636829 -5.499165 -2.6009133 5.864339 2.4403431 -2.5021024 2.3629973 -0.023214467 3.4667575 0.36218724 -1.0582908 1.8029222 4.1464963 -0.8782153 1.4390984 -1.4142537 2.7893639 0.25800306 0.161978 3.362099	Acenaphthylene is a ortho- and peri-fused tricyclic hydrocarbon that occurs in coal tar. It is an ortho- and peri-fused polycyclic arene, a member of acenaphthylenes and an ortho- and peri-fused tricyclic hydrocarbon.
15595751	-4.0493293 5.266037 0.68667984 -2.77308 0.5303652 -16.7705 -4.452735 2.140844 6.41124 1.7707345 8.198949 -11.970654 -4.725842 17.301588 10.341283 -0.69042975 8.406062 -4.0037055 -23.21971 10.877586 -6.2615194 -12.261336 -3.8425312 -8.191084 -2.1041942 -0.14630753 -0.6112926 10.662204 -2.1215396 -3.948242 1.1507956 -0.5590632 6.745698 7.5800056 8.622895 4.2615986 -2.1697454 6.3313384 3.092711 -2.9134202 -5.644289 3.2935643 -3.0410101 -7.5449204 3.0063145 -2.4450622 8.354434 -2.015143 3.2149732 16.829998 8.968035 -1.8069077 6.6390834 4.75023 4.4459934 2.9431922 -8.229043 -0.705222 -4.7658067 -2.7522094 -2.051412 -5.924994 -2.7108042 3.8043652 -2.7750554 -2.1064014 2.6225417 3.8742795 -2.2273662 2.0874574 4.3737793 -0.37065908 -4.0916295 3.4116495 -2.646666 -7.8293962 -13.896849 17.111208 7.8055687 8.764276 -2.090376 -8.468512 -1.9801488 0.48285195 3.7057896 -1.4136173 2.4572723 -1.9219916 14.071178 -6.3986955 -2.2543142 -7.8887906 -0.4234755 0.52469766 3.0891035 -1.2035935 5.8448744 1.9224665 -4.395105 -0.55616045 3.5247877 -8.663001 -13.319351 -2.0744553 9.480466 4.4422345 -0.07824938 -4.1716504 3.8485267 -0.11430918 -8.099087 1.1908034 -1.1378237 -1.392134 14.180509 -8.617537 -1.439476 -0.24591377 7.665286 10.761721 9.523512 1.9599447 -10.874869 -4.301142 10.551082 -15.173378 11.4887295 8.274675 -12.181793 5.2429886 2.3447971 3.3391237 -12.835609 6.4351444 20.576534 8.856224 0.414335 -5.6794877 9.801678 14.218529 -7.837077 -2.3566058 -0.8463452 7.2319827 20.443083 -9.757556 -4.8441944 6.6503243 -11.030135 1.7662163 13.444998 -1.8676846 -19.092007 4.544666 -5.3152275 6.6387024 14.1074295 5.1404204 7.9327693 -10.608059 -10.348889 1.4167469 -4.9681053 -4.5076804 13.842712 -4.4156055 23.42791 8.2527485 -5.7208586 -4.177605 4.1437316 7.397249 10.111787 -4.5079017 0.5450999 -0.25846377 9.427675 5.431455 -5.313861 3.5399816 -0.6650927 -1.3923879 -13.7765 -4.1101813 4.445661 -4.6975603 -4.3985677 0.6038582 0.4377364 0.63439274 8.117515 0.7313242 2.1504388 3.759833 -7.407576 2.4126313 4.3312497 -2.0950718 -1.7000372 -1.9439707 2.3324282 -8.785811 4.8807454 8.110459 0.74494773 -0.9893733 -3.9561906 -1.7259226 4.314944 5.3030634 -2.408701 5.335022 -3.5458288 -1.7274574 2.1638052 4.6065598 -2.2618349 6.05391 0.7262355 -7.3596816 1.2340901 -9.744401 -5.732157 1.8286514 -7.4922457 -6.5266013 5.253802 -2.2225459 5.0396585 -4.873517 4.6971464 10.664157 4.087091 -1.8753994 -6.353679 -0.88086814 2.574243 0.77856123 -6.3433404 -5.19325 -0.86986303 -7.9872465 -5.8956876 -0.8571589 6.2829614 -0.45554766 4.59166 -3.700904 -3.6681452 0.9020413 1.6148276 7.5752964 1.8753722 2.6181197 -0.8160975 3.0721898 2.52383 -13.350857 -0.6419763 -5.25032 -4.1920195 -8.450509 -4.1627274 5.3667254 -7.415541 -1.6758963 2.246462 2.074185 4.233999 5.1382256 5.545606 -3.2366397 -0.42578375 12.180808 16.725718 5.0493326 5.093887 2.2741218 6.069384 0.7668374 -9.413924 -9.15352 -5.927624 6.5064154 10.373083 -9.485027 1.3146085 -1.8936288 13.221634 4.0762672 1.6469958 -1.1703765 15.434064 -2.6523259 4.859445 -10.183442 1.639046 -4.0135584 5.8764668 6.350513	3-O-methylquercetin-7-O-beta-D-glucopyranoside is a quercetin O-glucoside that is 3-O-methylquercetin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum and Lepisorus contortus. It has a role as a metabolite and a plant metabolite. It is a quercetin O-glucoside, a beta-D-glucoside and a monosaccharide derivative.
44583936	5.4986897 7.5300508 -3.3940232 -2.0644083 -3.6552534 -2.9656067 -9.447723 0.9131414 2.7548687 8.100496 3.2711282 -3.3741605 -0.087148935 15.657246 2.612396 -0.8774066 10.695386 -2.499315 -10.4079895 6.773523 -3.9998975 -9.965887 -11.092476 -1.3585749 -7.2349114 2.2751055 1.1265712 11.990258 0.33875495 -4.616894 2.432842 -2.0555124 0.5499189 6.460265 10.36255 -1.2953545 0.91434294 4.0676985 -4.3383617 -1.7691909 -4.7019095 3.2541974 11.695026 -0.8413055 -0.540013 -6.8417077 2.4641547 -2.8523612 -1.2762243 5.8982964 7.510441 -5.520673 5.195125 0.37425202 3.2983654 5.2222285 -2.4223125 4.0601816 -1.0379333 1.0652372 6.1979017 -5.1807766 -4.718426 9.94542 -1.6263375 -1.2059276 0.9428979 6.293847 0.7263633 -2.3084102 -0.23670536 2.5912035 -2.9670496 -2.936727 4.571985 -3.0610077 -3.3250039 10.085574 6.034927 4.8508058 -3.6048238 -1.847352 4.4885254 5.758666 1.091985 -4.5092683 4.7189884 -5.285115 12.863286 -5.6086245 0.7821902 0.9191578 -2.2588768 2.5077333 -4.3084245 2.3953705 1.2347238 1.9453602 -4.1489143 -1.8803899 2.5346951 -8.846454 -9.002241 0.22929637 7.4169626 3.2581522 -2.1045315 -4.35445 -0.96252203 2.246455 -4.09628 2.3918574 2.7764437 -1.453565 8.730307 -6.3296614 -1.1561211 -2.9519904 7.5699716 6.3072605 2.9266682 1.7168574 -5.259903 -3.8995945 7.396333 -11.257718 9.329295 1.1183707 -3.2986035 8.320039 2.9425852 4.2021136 -10.914082 4.2785044 13.679484 3.6143517 4.9144955 2.9768443 7.794552 10.060008 -2.397354 -1.8847882 -0.21813098 4.831049 4.4914145 -5.1576385 -4.654264 5.836456 -8.660857 0.011253186 -0.94032043 -1.5976694 -10.35738 3.468082 2.9959874 -2.9940603 7.9669847 5.759438 3.5145986 -5.668847 -6.184805 1.5290247 -6.4485416 -4.711344 -3.996985 -0.2177568 9.577334 3.68364 -6.414419 -4.139271 -0.4883209 2.996472 3.5559108 -0.15630233 -2.7023952 -1.8901176 1.4039977 7.6962385 1.5536526 5.535479 -2.2303822 3.9640408 -6.4384117 -1.3419621 3.2170212 -3.0195618 -3.926187 0.73622453 2.8632326 0.8350737 5.7030497 4.273463 1.2932769 -0.81897587 -1.5855668 1.5320427 4.8009696 -2.321179 2.7717357 4.1897535 2.6204326 -5.116606 3.7421072 9.319887 1.6764328 0.9832262 2.9919283 -4.455246 4.095094 5.9318705 2.9705627 0.8000529 -2.9937394 -5.282718 -0.460846 3.1214516 0.19637509 -1.7298253 0.99939746 -2.7497208 2.9644294 -6.716442 -3.2436845 2.8660057 -3.8219118 -8.066555 -1.8045974 -1.2229781 1.1141003 1.0705254 1.7854044 -0.02858615 8.257465 -2.1482265 1.4998782 1.7325543 3.7382221 1.0356303 -1.3781338 -7.082772 -3.945776 -5.3712897 -7.450471 0.10845445 -1.2777375 -3.2151613 1.7304598 1.4374467 -3.1909113 -6.744249 3.0628533 5.997 -1.5828848 2.7086644 2.9938397 5.1888967 6.5801454 -6.590384 -0.86260283 -0.81268436 -7.5669346 1.039281 -4.7337584 -1.7814864 -8.063917 -4.5542192 2.2498958 -2.232575 1.9623235 2.2422757 -0.7308121 0.33142576 -2.429602 6.7524185 5.106172 -3.6111214 2.3972824 2.3597224 -0.8367579 -2.490724 -11.032707 -3.448519 -2.8266766 4.129909 3.0736465 -9.077938 -10.386511 -0.91511226 6.436915 4.0022545 -0.70788884 -1.9368396 13.176362 2.5195253 -2.3774235 -12.850539 5.670611 -4.4076467 -1.1537086 7.3056626	Sinularolide B is a cembrane diterpenoid isolated from Sinularia gibberosa and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cembrane diterpenoid, a gamma-lactone, an epoxide, a macrocycle, a secondary alcohol and a primary alcohol.
5460078	0.9720029 2.3320463 0.4643287 -3.0657637 -2.2862716 -5.9713893 -0.3833717 2.40683 -1.1155467 1.2013385 2.0826855 -3.7674384 0.061820835 -1.4759091 -2.6356316 -2.4656796 -2.586512 -0.56832206 -4.3514895 1.711963 -5.3315506 -5.168735 -2.6850004 -3.6780384 -1.8948534 1.8430443 1.9557116 0.8770968 -1.3207908 -3.599249 -0.93242896 -4.15242 0.25976247 1.6227587 2.373321 1.1201545 -0.51537603 2.1092007 -0.28944147 5.880592 -2.168265 -1.5542969 -0.112709 -0.017650612 -2.9208739 1.4960551 -0.700979 0.8155803 -2.7475657 1.8676844 4.5579834 0.8420609 0.939072 2.4339175 2.4792428 0.47566867 2.0434523 -0.28322792 -1.3837645 -0.5295236 -0.2332294 -1.8746945 2.1300626 1.9063227 -1.7699043 2.232324 2.8364153 0.82805586 0.113897696 -0.20853442 1.8517505 3.0285163 -3.4252067 -1.2016684 -3.4779406 -0.60991377 -1.7826685 -0.78220415 -0.23310941 2.7366242 -3.198939 -3.0907893 -0.89905405 0.50114393 1.9319925 -2.4490292 -0.18018985 3.854102 0.78230095 1.4006081 -0.9043463 0.15646034 -1.6497599 1.142854 -1.8426787 2.2139199 0.94286644 -0.8629178 -2.8584692 0.58507437 2.7567327 0.19793482 -2.160674 -2.9096072 -1.4209026 -1.8717667 -0.8481297 0.03879562 -0.5317253 0.54412156 -1.240171 -2.1949177 -2.1152122 0.93161535 2.4452515 -0.5002681 2.05449 0.37631267 2.7086797 2.045266 2.4988735 -1.070237 -3.5824401 -1.0549078 0.19696173 -2.11142 3.664379 5.0467973 -0.040518485 -1.0496088 4.534518 0.31981725 -2.7321815 1.8010236 3.374131 0.61568874 -0.047838196 -0.95980954 5.5163994 -1.1912796 -0.2725708 -0.32648304 0.15344101 3.7181463 4.931523 -4.1128783 -0.06221281 2.2791746 -0.26369554 0.4968787 0.33973274 0.48257315 -3.9710774 -0.4346595 0.9315437 0.7345347 4.226288 1.8338361 1.6569893 0.023551911 -3.7158766 1.5466933 -0.37218046 -3.7130294 1.0401903 -4.3173027 4.539317 1.1401895 -2.051973 1.1006454 -0.8300459 3.3958426 0.8670578 -0.17496206 0.06981594 -1.2079207 5.135543 3.3556716 -1.8921453 -6.253362 3.5653508 -0.45551404 -3.8787932 0.7097714 1.8807969 -0.10233587 -2.427373 0.45684674 2.520602 2.943595 3.8699808 4.864256 1.0053823 -1.6807523 -2.6882362 1.3394322 1.1175461 1.5964837 -0.15181974 -2.0924687 -3.4678853 -0.5120025 1.3095167 1.9041431 0.42618418 -0.8844919 1.9161111 0.70246637 2.8815346 2.052284 0.64085597 -0.8661097 -0.459836 0.69473237 1.4450778 0.9214182 -3.547809 -1.5216496 1.5503566 0.35105824 -0.36589807 1.2784868 -2.0735686 2.0312226 -5.794331 -0.7578776 -1.278204 0.35831046 -3.2728496 2.3524027 -0.07942963 3.383657 -2.0280356 -1.481347 2.4626079 -0.7093098 2.8541906 -1.259567 -0.6179607 -0.58616567 2.0702944 0.33967072 -0.50833964 -1.058428 2.614972 -1.7522093 -1.0099747 0.93389094 -1.8813591 0.74259007 3.2061539 2.3536155 -1.2763052 2.7793067 -2.0131736 0.1783626 3.0717967 -3.5047827 1.4095656 0.13174945 1.2057573 -2.6874628 0.8559489 -0.632694 0.5557582 1.4740669 1.6454802 1.0498992 3.7871637 -1.9091567 -0.7425472 0.71691424 2.0702302 3.2275538 3.8642156 0.21380267 1.5473734 -0.8348961 -1.9032576 -1.340614 -2.3962016 -0.98675346 -2.0491753 0.12466849 4.322203 -1.0599145 0.42845094 0.33359808 2.062906 -0.2736896 6.396922 0.4197267 2.9231856 -3.1301293 -1.284367 -3.4650288 -0.6549294 0.5216762 3.7005453 1.0234873	4-hydroxy-L-glutamate(2-) is a doubly-charged L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of 4-hydroxy-L-glutamic acid. It is a L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a 4-hydroxy-L-glutamate(1-).
8381	1.8176147 9.217504 -0.77661806 -2.6568112 2.7716997 -5.041437 -7.4784803 3.612188 -2.5768697 3.6835997 9.9112015 -7.2703667 3.6796002 8.403688 1.9484096 -3.4676518 3.2178059 1.2456768 -10.313998 7.017973 -4.9502354 1.3281577 -1.7879052 -5.522641 -3.7916956 -2.7085152 -1.640194 6.7855735 -4.094144 -5.770792 -1.0186293 0.09345758 -0.19394296 4.677492 2.2710967 3.4469254 4.189408 3.7540774 0.966964 -1.8692262 -2.2566123 3.676231 -0.35622436 -3.9266574 -5.4061112 -2.80594 7.7293806 -4.600476 -0.93504953 -0.20506266 9.263428 -0.0037220716 1.7585092 3.1595547 -0.4498676 -4.117086 -2.7186418 -6.4798474 -6.6256447 -1.1200973 -0.025723293 -2.2568257 1.0430897 6.3194814 0.41113067 2.1626444 -1.9639568 -1.3386109 0.8454966 4.061326 -1.8455572 0.34478697 -3.5099354 3.3355815 -1.384218 2.289057 -4.5615406 5.093112 4.650785 5.784424 1.6847911 -2.4016185 2.1083374 1.7243018 -4.8388615 -1.2596622 4.2506323 0.17627937 9.388326 -4.3406744 -2.4383595 -3.832865 2.0491571 1.2971907 -0.5855279 1.9853369 3.607854 -1.5716461 -0.64813745 1.6906273 -1.9417483 0.80239177 -4.211652 0.041987777 -0.7112077 1.3379238 4.5096517 -5.7281637 -0.8514308 7.606221 -3.4162748 -4.4946327 -6.026684 -2.8053203 4.624225 -0.708318 1.1405549 1.8798995 2.2481532 2.6314845 3.387206 -2.2468505 -7.443799 -1.7706168 8.4594965 -7.662704 8.550847 5.385207 3.3552594 5.9486566 6.670765 -0.5439096 -8.58857 5.8718557 7.269602 1.8272637 0.8029092 -1.5132228 2.6345499 6.037232 -1.2086437 0.7241887 -0.8295393 2.0932508 10.812972 -5.5302916 -1.698493 6.302103 -6.145582 3.0042157 8.301294 -3.0631158 -10.89426 1.0368676 -2.2814512 1.1064256 1.7967415 4.3979063 4.519796 -6.4819264 -3.327548 -2.193354 -10.003717 -0.90839666 5.207275 -4.5192685 12.558702 5.070822 -6.3640704 -1.6863844 2.6032872 -0.0233033 6.7270575 0.18183401 2.5476809 -4.057431 8.107871 0.74256766 -3.6647708 0.44976014 5.7536836 1.7825156 -2.3042932 -1.2322396 4.972567 0.78098345 -4.6884403 2.3455377 -1.7191842 -1.024412 6.7128763 -0.36634994 -1.0552104 -3.84346 -2.4319432 -0.9771962 1.4054431 -1.8955337 -1.2790707 0.8146921 0.17177752 -7.7994075 1.6746237 3.504041 2.3184571 3.0873897 1.1554537 -2.5960212 6.5898404 5.4238257 -2.1695056 4.1273375 3.3444052 4.2996855 1.8435426 4.568631 -3.0705898 5.312437 1.4905368 -2.051561 0.9011451 -9.660288 -5.7179995 -2.3933756 -9.266636 0.22768652 4.0567307 -4.1314116 2.5477967 -3.8066823 3.9865794 9.073427 1.1415263 -3.5470405 -2.3815033 1.8909599 0.37165296 -0.01441931 0.86322176 0.18446659 1.7015762 -5.176637 -0.40280992 -1.2905236 -0.7254762 -2.461214 4.626863 -1.3504715 -4.286084 3.0589418 1.3974998 5.3305674 7.3036838 -4.6954646 -4.150065 1.3772146 1.2433197 -5.61027 -0.53650856 -4.411055 -0.08520517 -0.2611731 -7.5457225 0.90846014 -1.5829812 -1.9042287 -2.4691556 1.3340372 1.5964748 3.559393 3.9775772 -2.5575287 4.178177 3.538677 11.285824 -3.6436794 3.4141235 0.11579043 1.905972 -1.1031426 -3.324661 -8.662458 -8.986685 5.934687 4.4044905 -0.7742213 5.914771 -4.1038866 1.574826 -1.6458921 2.2401278 1.8179591 6.3835773 -4.668049 4.620858 -3.9001083 -2.0681536 3.7781715 -0.5606123 3.911191	Pyridaphenthion is an organic thiophosphate, an organothiophosphate insecticide and a pyridazinone. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 6-hydroxy-2-phenylpyridazin-3-one.
192839	-0.12891746 2.1379986 -0.79712385 -3.158932 0.49782366 -3.5364141 -0.8147755 2.0470734 -2.7598653 1.3006907 2.2799363 -4.461842 0.010515094 -1.6478434 -0.9658185 -2.612897 0.23838621 -1.2341993 -4.6456165 1.7392179 -2.9124615 -3.0118825 -0.7870284 -3.0067997 -1.072444 1.0972962 1.713835 2.1959648 -1.8356245 -3.8004124 0.20258749 -2.061982 -0.21312189 4.001938 1.7731098 2.1368475 -1.742108 2.5455232 1.268741 3.875509 -2.209679 0.39353332 -1.2428299 -0.8536631 -4.3529534 -0.1928564 -0.18831575 1.2508996 -0.7583462 3.9798954 1.8945439 1.4686148 0.47567025 2.0637422 1.7293234 0.108099185 1.5459067 0.23948199 -0.8767009 -1.7894667 0.79202706 -1.9800483 2.9406343 1.941687 -2.4690018 1.9533061 2.8377206 1.5858731 0.015991628 1.0076234 1.228775 1.5843747 -3.8885317 0.16416457 -1.413498 -0.47366 -1.5818763 0.12375103 0.7165746 3.308168 -3.394576 -2.0697935 -2.5689154 3.6565785 2.6303558 -2.3701258 -0.8982358 1.5867223 2.6045094 0.6376462 -0.9745899 0.7837464 -0.84978396 2.462068 -0.6019387 1.1893486 0.31878692 -0.81802076 -1.257962 0.68347985 1.3247532 0.034046546 -2.4753346 -1.5417825 -0.4525265 -1.2196904 -0.86258775 0.10095109 -0.8040247 2.2904131 -2.665848 -1.5810506 -2.8920107 0.3641619 1.1539657 -1.3527117 1.9998502 2.7837634 0.7581245 2.950048 1.2284067 -0.23633954 -1.9065471 -0.6108943 0.94986206 -2.4345882 4.841304 4.314422 -0.7496449 1.1086284 4.4114575 0.25059077 -3.059351 3.8897169 2.4566672 -0.91419464 -1.2111272 0.4317399 6.6146145 0.72111744 -1.0711313 -1.9333358 -0.3425525 2.3319201 4.1731644 -4.2827406 -1.4359157 3.0483105 -3.0717013 0.65854764 0.7689137 0.0880163 -2.8271096 0.77824354 -0.11977591 0.17810373 4.1005316 2.1709998 3.558725 -1.7792175 -4.589904 -0.09856153 -1.5509851 -3.1417398 1.5800449 -2.9173434 4.8848057 2.757493 -2.4279118 -0.010575481 -1.0507735 2.692728 1.9651163 0.9991229 -0.15305358 -1.1521692 5.1695185 4.3541555 -3.8671322 -5.1617765 2.2403007 -1.4693023 -2.9565377 1.1403929 2.6535068 1.4919276 -1.724891 0.34707224 2.3501813 2.5647 4.1916795 3.3584511 1.074898 -1.293092 -1.627274 0.7460508 1.8148425 1.4486307 1.4824264 -0.74722224 -2.8390088 -1.8079635 0.39050913 2.5601256 -1.3972491 -1.0146369 1.8830173 1.5799502 2.0868325 2.421807 0.017285168 0.8081653 1.082274 -0.8090084 2.363379 0.84774846 -3.0352921 -0.8581779 1.6993214 0.22591023 0.16556937 1.3984485 -3.0126317 2.0660787 -4.794532 1.018616 -1.4008138 0.23130676 -2.9946373 2.0229397 -0.20115842 0.92024696 -3.5829387 -1.2983531 1.1148102 2.2177005 3.218204 -0.54536223 -0.37338626 -0.28764915 1.3479004 1.449237 -0.06646195 -0.29694062 0.45457935 -2.1708305 0.72737634 -0.21039695 -1.7268203 0.88039017 3.7819972 1.2452334 -1.1316415 1.978321 -1.2365159 0.77081215 3.2899818 -1.816295 0.8435463 -1.4436412 1.0835006 -2.831043 -0.64901555 -0.54842293 1.1866736 1.1726482 1.9788543 1.3321859 3.290926 -0.98212016 -1.463482 -0.08674601 1.9646504 2.0017707 2.6070633 -0.61759037 -0.80784184 -0.61492 0.0061435997 -0.9233437 -2.4322152 -0.62740606 0.8210786 0.5581282 3.0856538 -0.39305124 1.1695528 0.095246494 1.332478 -1.7070272 4.635375 -1.4149041 2.0220954 -2.2092493 -0.6647358 -3.6821792 0.5033141 0.31334513 1.6552912 2.3489013	N-ethyl-L-asparagine is an optically active form of N-ethylasparagine having L-configuration. It is a N-ethylasparagine, a L-asparagine derivative and a non-proteinogenic L-alpha-amino acid.
71728387	2.8321095 7.3507943 3.729342 -8.830865 0.09842464 -6.6755776 -5.137252 5.43123 -6.1865187 4.885178 8.533972 -8.039523 2.5868282 -3.4234102 -1.9428868 -4.8751874 1.5974457 6.7031856 -12.034631 0.10041928 -5.01197 -3.1266787 1.3433938 -13.091121 -3.2235508 5.9567933 0.7242479 10.714236 -6.842476 -7.811083 1.2311971 -6.8978443 -3.0384295 6.566729 9.820636 6.6020627 -4.6460505 14.612484 -0.9404224 7.796007 -2.5427115 -8.622183 -1.2288961 -5.01622 -11.586938 0.4266402 -2.327964 5.180204 -1.7578335 8.296675 8.943259 4.664259 6.939711 6.2072797 5.139024 -7.474304 1.8341323 -1.3772339 -0.88317657 -3.9429839 -1.9373847 -11.941155 1.4361376 14.610464 4.850284 1.7517118 1.3881629 -1.8916354 6.481999 -2.2597756 0.25618517 0.00996235 -6.871965 5.7529945 -3.3788927 0.54355985 -3.6709182 8.371213 2.7663918 2.7619896 -7.4956217 -1.5540481 0.023771375 8.59204 3.1826806 -0.17177159 3.737585 4.7295413 14.779055 -8.110905 3.3146667 5.8104525 6.528473 -0.6430285 0.16114303 -0.7335464 3.3163104 -0.05953791 6.405138 5.8844304 6.093184 3.7277858 -6.3149595 -1.7418091 -10.751378 5.0600734 1.3715193 0.081301734 3.154456 10.289302 -5.0254426 3.6132596 -10.545401 -2.8488135 0.66587096 0.9533987 -4.117904 5.5445 7.1593447 9.493099 13.255246 2.862208 -4.7477026 -1.4337505 5.697962 -18.242077 9.983494 14.102395 0.9319489 9.439069 12.874123 -6.691582 -5.929134 6.432502 10.14961 -2.1305337 3.4882371 3.8189056 16.586761 2.871058 -7.9335833 0.7714379 -0.215263 5.2562337 13.129537 -18.664978 -5.0542564 12.273929 -10.114718 2.04416 2.5117319 0.61039215 -9.941663 3.1012504 -4.635808 3.6264157 7.2245317 12.387893 18.777767 -2.9960055 -14.356369 2.77539 -6.0026526 -8.729301 8.466075 -0.07022218 8.61741 10.661503 -7.519279 9.182463 6.082214 10.520414 -1.5867857 2.5869505 -3.3239691 -0.2895484 16.485327 7.1783056 -13.151922 -13.415489 1.6085407 1.2574686 -6.3806205 2.6416247 8.073736 4.710035 -2.7237499 1.6625881 5.596109 9.094199 2.5902882 16.001816 -1.2048222 -0.72626644 0.35510752 1.0883921 4.4815826 7.9519963 5.260258 2.6042957 -7.0176425 -0.5900752 4.245711 5.061651 2.4125767 -6.7603493 1.1226921 0.13527936 0.7964677 2.6193671 -5.7009907 -0.34912083 5.9120073 -10.544954 0.76904154 -0.7271331 -6.3034906 -3.9057953 11.624771 -3.4793303 -3.989613 8.7723055 -7.338746 7.544173 -20.960947 3.6225517 -6.430426 1.9310935 -7.3637905 6.5198526 3.4910307 3.0443077 -5.598529 -7.6834908 2.5344274 1.7899231 14.472175 -0.76822895 -7.2700753 -1.3112612 -1.2530452 -1.8776342 3.940905 -2.957373 3.57397 2.9556975 1.823453 -1.7028441 -4.7199316 9.814542 8.152704 -0.6625406 -2.2001066 0.33136398 3.515209 -4.4399257 8.648723 -8.076021 -6.9850607 -4.413606 3.14906 -7.387969 -0.7460269 -5.0185513 7.132836 0.45031714 1.0071459 -5.5081778 9.094286 -4.6441846 -5.2471075 -4.1124597 2.2822697 3.4714358 2.683425 14.567755 -4.4304986 -5.141074 8.338071 -4.092046 -6.588863 1.1033868 -3.5811129 -1.6944705 10.4911785 5.814466 2.4273708 -4.958537 8.064308 6.3769364 10.30102 2.8494616 8.956433 -1.919311 5.2965336 -8.919915 5.0351443 -0.39476746 4.0793457 6.223883	1-butyryl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where butyryl and oleoyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a butyrate ester. It derives from an oleic acid and a butyric acid.
10836	-1.5407045 1.9993541 -0.58165133 -2.7416558 0.95531684 -2.7241716 -3.2132783 0.9911482 -3.8925393 1.0440097 2.836323 -2.31763 0.9048816 2.3164012 1.7809556 -1.4136193 -0.28502008 -0.57811373 -3.8907537 2.444099 -3.8645833 -0.802833 -1.4712591 -3.1480553 -0.5750337 -0.32670712 0.20430398 3.1845686 -0.87539375 -2.8890724 0.13205107 -1.8154262 -0.18413398 1.2792363 0.55669045 2.69645 1.5621952 1.0511137 -0.42764008 0.5835961 -1.3503944 0.36080664 0.4333679 -1.6353492 -2.065368 -2.681215 3.4300215 -1.1569315 -0.13867933 3.1424541 3.5156527 0.53630567 1.3384322 1.2495629 -0.3807035 -1.3294508 0.84656334 -1.218437 -2.7361732 -0.2797814 -0.7025297 -0.5059609 1.7323818 2.355848 -0.5059788 2.1453679 -0.21863447 -0.37261757 -0.899932 1.0739418 -1.477474 2.598193 -2.6302872 0.54541045 -1.2901981 0.12954044 -1.5136368 2.156002 1.2616951 3.9308646 0.013809681 0.22113813 0.5802741 1.4538534 -0.7054064 -1.7461493 2.1096277 -1.894713 4.3702345 0.071874976 -0.99340105 -2.552748 -0.46303675 0.8596985 0.57902676 1.3462713 -1.0484178 1.3038123 -3.2811751 0.3355565 -0.5152554 -0.7645265 -1.8138856 -1.5521419 1.3930252 0.1418936 0.16084784 -2.106711 0.4549561 1.0391176 -1.2730011 -4.2050505 -4.0182686 -1.0392351 1.8550941 -2.2403903 2.7242832 2.0079095 -0.102495685 2.5242672 0.45180696 0.19249548 -1.7286546 0.79099655 4.0152817 -4.110357 2.6677256 3.1786613 0.9978549 0.23168403 4.568851 0.06812405 -3.9137006 2.3333144 1.3459773 0.3640327 -2.403392 -2.7298465 1.6508807 0.9178239 -1.671952 -0.26431495 -0.19997866 1.9065852 4.6404114 -4.9215016 0.12530893 0.59239167 -3.925742 1.1361487 3.655233 -3.2048779 -6.0656896 2.2237139 -0.42572558 -1.4991138 1.0820048 0.14359319 1.2759506 -3.8248343 -1.3764234 -0.454943 -2.2699964 -2.8453157 2.6095164 -0.3905045 4.988469 2.3915796 -1.3015492 -1.8139392 -0.8722879 0.5229329 2.441052 0.2939446 0.7536447 -3.274535 3.2681139 1.2795913 -5.628917 -3.8362088 4.441066 0.39121395 -1.5328907 0.69687754 2.9823463 0.93772167 -3.1595643 2.1930017 -0.88815916 1.4052917 3.554426 -0.14479136 -1.1833878 -2.6896458 -1.4330015 -1.7247031 0.72533154 1.146118 0.6146221 -0.23968923 0.4270136 -4.2694335 1.167396 1.9768286 -0.55352825 -0.19304009 0.7356115 -0.16905773 2.6604712 1.3871398 -0.29934537 2.455939 0.5467403 0.58231634 1.1693262 1.5880806 -2.6019413 1.7342601 -0.47033393 -1.4935207 0.9134104 -4.2025247 -2.5592368 -1.3279203 -4.163661 0.9115911 3.1960456 -0.3722378 -0.93953 0.41718456 -0.034393854 4.041226 -0.0132731125 -1.4182608 0.7549883 -0.036724694 -1.3673778 -0.1708636 1.0326991 0.3860664 -0.26586083 -0.4315264 0.70105743 -0.71646786 0.22513753 -1.1842612 0.46082258 -1.1386998 -2.9885497 1.5244399 0.4534729 3.407598 2.4302278 -0.18281618 -2.6020453 -0.503267 2.172928 -1.892094 0.24404553 -1.7192764 -0.19172892 -0.39615545 -3.2150047 0.6496694 -2.2203832 0.1380899 -0.47932196 1.0312761 1.5733842 2.4471035 0.8275774 -2.104214 0.3669294 2.88717 5.400033 -3.548283 2.139695 3.3202012 0.11343092 -0.27483046 -3.9650288 -3.3467958 -2.994298 4.9360995 3.9567778 -0.47633043 2.1686723 0.2901895 2.6010742 -0.6664799 2.747795 1.1104188 3.0863364 -2.7587388 -0.32430997 -3.1870418 -0.47846472 0.773888 -0.5988762 2.085922	Methamphetamine is a member of the class of amphetamines in which the amino group of (S)-amphetamine carries a methyl substituent. It has a role as a neurotoxin, a psychotropic drug, a central nervous system stimulant, a xenobiotic and an environmental contaminant. It is a member of amphetamines and a secondary amine. It derives from a (S)-amphetamine. It is a conjugate base of a methamphetamine(1+).
92136183	9.420481 13.545594 6.3977666 -28.197401 8.489622 -18.107777 -10.273887 21.751324 -21.66125 12.217159 19.75695 -39.25158 1.324963 -10.612439 -9.209146 -12.275664 -10.878129 20.551113 -35.02111 -2.4087055 -24.201197 -14.945442 -1.8973193 -52.86408 -11.219878 35.69265 2.010471 34.84496 -21.328016 -18.665062 7.7034135 -19.771889 -6.023133 22.300304 26.728548 20.250666 -26.637459 55.24231 -13.32341 26.423693 -10.423308 -37.174065 -3.4722376 -7.756539 -36.75754 -4.544767 -12.728493 13.16559 -1.6902144 29.133337 25.87958 13.246468 20.774397 20.15967 19.729107 -28.74434 8.712451 -2.5141394 2.41755 -11.843743 -9.88484 -44.965534 5.053895 52.49587 27.084917 -1.5013281 -2.114614 -3.6182761 11.329693 -9.863693 -4.734731 -7.388313 -16.38263 24.38404 -7.064946 0.7473007 -3.2392223 25.093985 4.5561824 6.75194 -30.165003 -6.554251 3.0809412 27.731085 10.033555 -4.436694 18.19484 11.712934 52.23434 -23.31586 11.440508 25.477377 21.898254 -7.6769557 3.5114272 -0.7062789 1.7073997 0.33160067 19.699348 31.271286 22.385775 20.127312 -20.71882 -4.1183386 -30.964544 21.122171 4.4122906 9.23527 13.34669 39.000874 -17.844374 20.745657 -32.052654 -4.86751 9.45876 -6.7428436 -5.0343385 15.884614 25.559004 37.582726 44.482677 19.911392 -32.635086 -1.6830268 13.503144 -56.27966 27.843817 42.493176 3.6775377 20.90818 46.681286 -28.176058 -15.818887 17.031963 25.876625 -11.308087 19.984152 14.359747 51.89905 -7.8901706 -30.635845 4.40931 2.349155 19.952393 43.1996 -57.322746 -19.348146 41.509018 -29.34325 6.2377753 11.711176 -0.08194929 -26.565008 11.974783 -20.795063 14.925546 25.11577 41.070362 56.2827 -0.5497634 -37.76163 8.092786 -23.28503 -31.401573 28.393991 7.0794606 24.527313 36.99516 -16.961649 29.684568 13.718229 35.929844 -7.6248927 2.2191234 -12.357601 -5.528002 52.165665 23.703405 -52.991737 -56.240616 4.789533 6.385639 -18.491043 6.389102 30.34613 17.681953 -5.764538 2.9937468 25.448431 38.96055 8.060858 49.56322 -14.869085 -3.7930374 -2.3498876 6.605524 0.25952244 28.283457 21.531643 6.643077 -26.05604 -2.526784 14.95679 14.196561 10.13994 -35.100628 1.9749818 1.8648533 -0.70816875 1.8493629 -13.331018 -6.560613 20.334507 -36.26169 -2.0432827 -2.698515 -30.330444 -5.1900225 33.983036 -17.671688 -12.102315 18.330168 -18.664736 18.196953 -73.298996 6.591568 -21.294027 1.9675738 -27.902138 33.854538 0.2857197 7.8774395 -23.453667 -16.939898 4.1231685 -0.05550795 43.770943 3.515217 -16.987253 5.247218 -6.1755495 -14.888924 13.944667 -10.362449 15.977671 15.476535 8.368707 -13.227331 -15.932959 27.554436 22.461678 -3.7236621 -5.2290444 12.694944 4.1773586 -10.955449 21.281534 -32.74114 -29.0888 -12.769732 3.8343968 -22.441883 -0.92620635 -16.02335 21.628122 0.06458941 1.4834833 -28.918749 30.576647 -13.5595665 -21.18518 -18.15537 -0.3534247 5.9000673 7.144734 41.94393 -16.508282 -20.432076 28.809746 -18.641636 -22.124481 -7.9838586 -14.134521 -8.703663 36.881123 13.359485 3.8642874 -0.9193298 26.413452 22.129118 29.544212 8.332876 26.132507 -3.3809812 11.318591 -33.70732 22.190763 -4.859928 16.830433 23.59561	Glycerol monomycolate (C85) is a mycolate ester formed by esterification of (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid with the 1-OH of glycerol. It has a role as an antigen. It derives from a glycerol and a (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid.
24778871	8.597653 15.34067 5.2462435 -13.382517 4.4620957 -12.691515 -9.739936 8.373173 -15.342193 12.08856 23.88789 -15.496798 7.539404 1.6031737 0.6912531 -9.856606 3.038692 13.759463 -26.683681 2.559592 -6.953699 -7.3265834 0.6360843 -22.230417 -11.94299 14.474742 0.55479455 24.491714 -13.045664 -15.317345 0.4319037 -12.8805 -7.3209853 10.377647 24.196095 15.607075 -5.4662 29.613539 -1.9255164 13.403507 -2.3329947 -19.417171 -5.7314296 -7.651925 -23.131151 4.234919 0.5898759 4.129219 -3.7895246 8.8710785 20.849478 8.336292 16.85341 10.337841 12.078964 -16.711481 0.06749778 -1.5754066 -2.293894 -10.238357 -0.91262704 -23.594772 2.130536 28.022125 9.423427 4.094659 2.7685223 -3.909142 12.750014 -14.107875 3.3630066 -2.2830155 -12.225532 10.614849 -2.6961973 6.746127 -9.986048 16.71421 7.101924 7.7008615 -11.73312 -0.6661715 2.376225 18.680527 3.7805548 -0.949177 6.14207 5.9589777 27.592285 -15.974364 2.9742718 10.331543 17.694342 -5.791083 -5.1234746 -0.686364 6.6609535 -0.25986618 11.346397 13.572551 12.424029 8.027968 -10.245377 -1.8216615 -23.449268 10.657734 2.525352 -2.8315625 11.012821 22.692383 -13.069467 5.521829 -24.400272 -6.8073797 4.283591 8.33758 -11.625401 11.935947 14.727363 19.008003 31.389025 2.905645 -6.5606694 0.7488376 15.597811 -44.9941 23.466568 31.274075 -2.4103768 23.314268 24.414639 -17.512064 -11.231594 9.4880705 18.818249 -4.612145 10.74864 4.0232096 29.942383 6.5763755 -11.660337 2.0635934 2.8596728 9.592304 25.985144 -34.882652 -6.947361 27.172907 -20.001057 0.6056012 5.315605 -0.7704216 -22.94785 4.404626 -9.973632 8.980664 6.732269 24.37334 35.945827 -5.611705 -23.653263 11.704132 -11.184517 -15.163418 21.737677 0.3957435 10.094762 24.307196 -11.352558 16.644865 10.737253 21.86755 -1.5982516 6.383766 -3.131762 1.0327295 34.282047 9.033596 -20.583382 -21.37525 2.0783553 6.174284 -11.405747 -3.232926 16.907547 7.9370794 -8.583905 1.1537426 9.748842 16.779528 7.6286263 30.498022 -1.0833492 -3.834322 2.264221 5.740259 8.192268 13.473878 10.352507 5.7717385 -11.544611 -0.4524358 6.960337 4.1193023 9.588671 -11.004961 1.9295301 -5.1119533 4.8495474 1.3352685 -11.605484 0.20046899 12.204818 -20.351952 0.91503906 -2.8944998 -5.1235094 -6.520812 21.485155 -7.996764 -9.053988 18.190313 -14.307432 8.38536 -39.03104 5.342616 -16.144545 -2.370157 -10.317026 12.983309 9.824514 7.6418257 -7.9899983 -14.578891 6.6651964 1.8903188 27.388807 -4.1481986 -16.261526 -5.8674145 -3.1339164 -2.9073806 7.379619 -7.9398603 5.2941413 8.402152 0.037780583 -1.0700268 -6.9441934 22.483376 14.405667 3.4572284 -0.48250145 2.0732806 6.837458 -7.931746 16.609911 -13.266425 -17.122898 -12.008115 9.817391 -12.074749 -4.1609693 -12.376196 15.272552 1.2055979 7.300401 -12.323276 18.185497 -7.4411902 -12.613544 -4.976304 5.3220334 4.6240106 2.8728304 29.39802 -5.490369 -7.2418423 17.56552 -10.189124 -10.101528 2.8810298 -11.089135 0.14499068 18.474604 13.503541 6.745446 -9.968791 13.404425 12.368665 17.205807 6.81454 13.934064 -4.0687456 13.367972 -11.287545 4.2688346 4.6282473 6.1674604 9.857537	1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3- phosphocholine is a phosphatidylcholine 40:5 in which the acyl groups at C-1 and C-2 are octadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It derives from an octadecanoic acid and a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
45266564	9.638552 20.551651 7.422095 -10.136425 6.9094796 -24.741386 -6.0365586 17.229418 2.7216394 14.606026 20.355497 -15.489801 0.0859925 6.4062376 5.475628 -12.346759 5.1152215 1.3041092 -33.15052 11.409383 -22.15268 -18.526648 -17.48768 -20.529451 -17.85163 9.783872 4.8773127 20.243471 -10.457796 -16.99651 -0.96610653 -3.8864446 1.58658 17.063072 22.103338 10.148837 2.8421304 22.387545 -0.47527006 7.3568053 -13.331471 -4.1323795 -4.180553 -8.872275 -19.307468 1.9369446 7.2208667 0.08251709 -4.3339486 8.307514 24.633389 0.10950502 15.059174 11.944361 19.056303 -8.228962 3.008701 -2.3599048 -8.652743 -12.832906 5.0999575 -14.294959 8.669328 16.933527 -0.3139491 -0.02615165 7.303755 0.9539873 6.7891216 -0.5116414 1.0283431 5.900574 -21.032215 8.600089 -3.061661 2.8289883 -19.112068 9.3712635 7.0595465 6.3255773 -10.66752 -10.934059 -1.1295764 10.33111 3.1222298 -2.5587354 12.212511 8.738774 19.31375 -10.812192 -2.9374661 1.7545267 8.455908 2.177456 -8.028278 -0.39448273 15.224185 -1.9723997 7.25699 6.260535 11.473802 9.916913 -11.831759 -1.1844041 -5.737229 -0.60137975 2.0273511 -2.2824264 9.117535 23.927345 -19.733673 -2.8529837 -15.072254 -4.033197 15.77479 0.09644137 -4.5069256 2.0851548 16.41145 16.023508 23.811457 -2.4375405 -24.713074 -0.838465 13.516753 -28.8916 30.275124 19.381195 -1.9931475 22.784536 16.173782 -3.5511107 -18.616415 19.472195 26.057487 0.7828645 10.101114 0.05094772 29.918905 15.556426 -2.1344209 -5.4625916 4.250314 17.533112 29.2966 -27.400187 -6.2394695 29.605734 -24.087496 2.36843 14.560608 1.4144402 -24.089445 2.3261259 -6.7985415 5.3228865 17.838259 22.987524 26.800842 -11.03085 -16.516882 4.253181 -21.159828 -13.155794 12.752296 -11.4128895 27.240433 15.46489 -19.746685 1.4301099 8.114952 15.721664 9.656861 -6.1247797 0.3939233 -6.870532 27.13042 10.808451 -2.6880665 -9.798963 2.022123 0.04745069 -8.594214 -2.9244819 13.644838 1.7289275 -4.0241327 -2.9865549 4.714375 2.536548 14.373184 16.921305 1.4888821 -2.97621 -6.9299874 5.617286 3.9258225 -2.0244467 -0.68603855 -0.6454778 -10.675394 -10.636029 11.878212 18.020906 2.676322 1.0198731 3.3272865 -3.43112 13.439153 12.545382 -0.18419811 2.877565 2.759119 -0.076648295 -0.07004097 9.438632 -5.8625793 5.662719 15.1735 -1.3679647 -3.6045408 -5.0836806 -11.270902 8.705738 -22.168001 -8.81675 -5.685917 -1.026611 -0.8924697 0.5237602 -1.5778717 13.871967 -6.8440475 -8.353219 1.869452 1.4522594 21.620127 -5.711259 -3.5783186 -4.6764646 6.8059206 -1.3723003 0.008179609 -8.13254 13.184682 1.119054 3.9519498 -6.462713 -4.8348575 2.8418133 15.631299 7.039521 5.6195474 0.7283673 -1.906156 6.5277386 7.623875 -21.282562 -7.1313024 -6.372088 -0.020209957 -9.642408 -3.8340733 -5.110749 8.527609 -3.3860471 6.811031 1.7442453 12.635079 -7.106956 -1.8929088 4.189311 14.726266 0.48736906 20.718704 8.861757 -1.3829292 -13.362408 3.6338637 1.8964558 0.18402353 -6.383089 -10.658035 0.0057475045 15.963881 -5.989395 0.4611954 -8.471831 9.631907 -1.8005103 19.054836 1.9551197 15.770071 -6.2742257 5.516138 -18.00597 -1.4819095 9.277083 6.77537 9.050714	Trans-dodec-2-enoyl-CoA(4-) is tetraanion of trans-dodec-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a trans-dodec-2-enoyl-CoA.
443747	-2.007295 3.2592242 -2.5025659 -1.2872028 -2.0837572 -5.785815 -5.70354 -1.6058494 -3.3329506 5.457174 8.749457 -7.5099072 2.1761818 11.015776 6.0965505 -1.4498049 5.5156865 -0.09288317 -10.959765 7.185191 -3.4229383 -3.973214 -0.56924677 -4.049904 -2.7717109 0.8780002 -2.9583611 10.382993 0.25028595 -6.156391 1.7001903 -1.5003936 0.6439986 6.8872185 3.8170462 2.9180384 -1.9341168 6.685309 1.4468552 -1.2910963 -1.473446 3.0344992 2.3774276 -7.65794 1.3831954 -5.962297 4.5891337 -6.1551247 -0.5686861 4.19801 6.8925967 -4.264341 4.39236 3.6821437 0.7719859 3.0883265 -0.9495462 -2.3077347 -4.069168 -2.0398982 -1.3820014 -2.0648897 -3.369838 7.205123 -1.3318636 -2.2455888 1.5155277 -0.0051009506 1.2831774 1.5921209 -1.4465255 0.7728322 -3.189587 2.621182 0.15043981 -2.1169074 -3.8015099 8.9775 6.714501 7.6534624 -1.3610313 -4.238439 -1.5499 3.4229932 3.493482 -3.4656267 -0.027379364 -3.1833038 11.330345 -2.8183606 -0.3497889 -1.7014657 -0.20144956 0.33283848 1.6452261 4.128319 0.7304309 -0.58935237 -0.8569994 -1.5768739 -1.2245256 -8.012622 -5.5327463 -3.1333568 1.7580466 3.8077662 0.55052227 -10.205746 -0.81198704 6.6479964 -6.343226 -2.2494283 -6.246783 -1.5033827 6.198744 -0.29338324 2.3696964 1.171218 0.1461078 3.8766773 4.520579 -0.015988085 -3.4827971 -0.38651845 8.226814 -11.440296 7.861314 4.9516196 -2.381705 6.307992 6.4137516 -0.42951778 -10.410365 3.7413113 7.8385997 4.8515615 1.2685143 0.48807484 4.9121222 5.015674 -5.8445754 -0.17287049 -2.536676 1.7617075 5.7641716 -6.8072467 -2.807658 1.2328854 -3.8491235 2.3099763 3.465325 -4.0037103 -10.456216 4.059261 -1.9222336 0.8236622 4.5103936 0.6379417 4.5605564 -5.939772 -4.9462075 0.08938492 -5.377758 -2.3988452 4.574323 -3.7322016 9.238288 7.5339694 -6.1016946 -0.034370195 2.9325504 3.4221053 3.305595 1.3158401 3.6968555 -4.7413316 4.479357 3.8656528 -7.397722 -0.03001003 4.361713 1.9728043 -6.493778 -1.8408056 5.56245 -1.1083487 -9.211496 6.74761 -0.52434564 2.1650841 4.826238 0.12615433 2.817957 -2.815878 -0.8134173 -1.2467575 6.997413 -1.2878078 1.0903721 1.2838783 1.514029 -4.349706 3.3254251 3.2618256 2.472517 1.2170446 0.8646108 0.56289387 2.0608811 4.7108054 -3.3290267 5.2153034 2.2781374 -3.7675438 6.314122 0.71775776 -3.447868 4.4259253 1.3431392 0.6887749 5.0938854 -6.9802866 -4.881551 0.6806314 -5.9874463 -2.6494083 5.508655 -0.62687 0.81573826 -1.8906527 4.1821494 8.170636 0.5768024 -5.37064 0.30683607 4.145455 -1.4747452 -0.18876433 -1.3459847 -3.823146 -0.6294235 -1.2602828 -3.2306998 0.15679507 -4.920269 -3.0620103 3.02122 0.9784328 -4.989035 -0.6838297 1.0278878 2.5410342 5.147182 1.1883302 -2.4104052 1.0181048 2.2139492 -3.2050664 1.9940292 -4.4610972 -2.718799 -2.5235174 -4.393041 3.1629963 -3.749249 -1.1528323 -1.2034092 -1.104018 1.1890763 2.6725755 0.19174726 -2.9930346 0.80772966 7.725299 9.791716 -4.7173514 0.7278125 4.466807 2.0005581 -4.000423 -11.287652 -6.2227445 -7.6274505 6.700981 4.9197216 -2.4918125 3.3478868 -0.19917196 5.1541767 0.14964682 1.7991552 0.75804013 9.014209 -2.7126987 1.4766337 -5.910591 2.3739052 0.09790266 2.6457841 7.0630846	Methyl {2-[(1R)-1-(3,4-dimethoxyphenyl)-4-oxocyclohex-2-en-1-yl]ethyl}methylcarbamate is a member of the class of cyclohexenones that is cyclohex-2-en-1-one in which the hydrogens at position 4 have been replaced by a 3,4-dimethoxyphenyl and a 2-[(methoxycarbonyl)(methyl)amino]ethyl group. The compound has been used in enantioselective syntheses of Scleretium alkaloids. It is a carbamate ester, an enone, an aromatic ether and a member of cyclohexenones.
46878468	-2.4186482 6.6030846 3.3918476 -0.3383584 0.36974752 -17.200262 1.6702685 -1.4787781 9.446124 3.4043133 -1.0143983 -5.327967 -9.512689 7.151471 4.25486 -0.8613048 4.2434335 -6.727208 -19.851833 9.097182 -5.4867973 -12.197626 -8.184731 -3.5273325 -7.621387 3.784179 1.9178013 3.690036 2.508065 -4.072628 1.4858834 -1.2170093 2.916592 7.8814487 15.653622 -0.74486214 -3.9333417 7.2516103 2.020668 0.18169242 -10.317433 0.6460032 -2.3712368 1.3532114 -2.7490335 1.4060934 -0.34630033 6.0330386 -1.4096078 18.147385 6.314665 -2.3820593 8.395481 -0.34723836 12.438553 0.5558859 -4.085293 7.830633 -3.2278292 -1.2720263 4.0342703 -6.5337 0.6450627 3.9461908 -5.5358806 -0.70751184 2.2568598 4.4242897 -2.4481852 -7.411616 0.66592264 4.235372 -7.1599646 2.8109899 0.70824903 -5.4728813 -13.2340555 9.46033 -1.0104203 1.7762375 -6.3278966 -7.1557207 -4.152771 2.7608492 3.4660823 -1.6461719 8.613208 1.4918046 5.2266316 -2.1136158 0.12099333 -1.5018568 -0.8801013 1.6074647 -1.1541857 -3.517086 6.6666775 3.7160351 -0.13821253 -4.1454244 7.647004 -0.50883114 -11.587305 -0.2640514 9.80476 2.852289 -0.11872439 2.838917 1.7258024 1.8403649 -6.35337 4.8386345 4.922296 -1.4574485 13.037347 -8.819411 -2.6097038 4.1627827 9.16234 6.1812816 8.437746 1.8778279 -10.61444 -3.059361 3.5604122 -14.9464655 12.31192 6.425683 -11.671016 5.9805846 -0.41464722 4.0953774 -8.640761 10.79557 18.17725 3.7344754 5.6691785 -4.195677 11.768536 10.705659 -6.598253 0.5890697 4.3390565 2.6827016 17.530523 -3.5217218 -6.4907556 11.940076 -10.097893 2.2524443 8.654232 3.8174732 -8.374849 2.4699774 -0.0058872923 5.01351 16.047743 6.736928 14.756614 -4.0253816 -13.901078 1.9015365 -5.458176 0.22978367 4.44508 -2.575371 22.75916 5.033871 -8.217775 -0.23776394 6.3877873 9.410429 6.306407 -2.2057743 -1.4664358 1.6884457 8.128493 8.985452 -1.5858642 -0.42111912 -9.375506 1.5489802 -8.057576 -0.524765 0.35004878 -4.995624 4.108684 -7.7077403 2.8585336 -0.8148352 5.388987 5.23886 1.7116151 5.618035 -0.5436275 7.056005 1.1819321 1.1050088 1.7004595 1.7192366 1.6970022 -0.39774358 4.718544 9.728532 4.2645063 -0.26152602 -2.1661882 1.0416602 0.68885416 7.2180963 2.369755 -0.8191006 -6.5885525 -2.4984963 -4.4851365 5.9972835 -1.7583802 1.5272636 4.0144606 -6.473816 -1.768845 -2.6630704 0.97849536 7.850443 -1.9119403 -9.405829 -8.473604 1.2818444 3.8310297 2.8970025 0.78336245 1.5552847 2.3490434 3.7427213 -2.2176905 0.059732012 9.115855 -0.3246842 -9.221014 -3.893079 -3.8809044 -2.4831684 -2.1007476 -0.87880665 7.099676 2.0155802 -0.65645254 -5.1729107 -2.1743054 -2.199512 2.8465028 2.006075 -5.964272 6.8440037 7.447667 8.003524 -0.6273734 -13.171467 -4.717028 4.6100907 -6.433409 -3.7801335 2.3746543 -0.26146042 1.7241868 -2.4628532 6.90765 3.6630409 7.73825 -0.27080914 0.19060491 0.84352833 -0.31401727 0.3853414 12.263111 11.904672 -0.36392653 -5.8258104 5.522004 4.491418 2.045461 -3.4123693 1.0906457 -0.71141046 8.339107 -7.6190944 -5.6503005 -4.0505924 9.29254 3.9274948 2.103036 -5.406293 14.217558 -1.3131791 2.2517605 -12.024685 -1.241008 -4.16584 7.7463603 2.3013356	1D-myo-inositol 2-ammonio-2-deoxy-alpha-D-glucopyranoside is conjugate acid of 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside arising from protonation of the nitrogen. It is a conjugate acid of a 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside.
441090	-1.8600312 3.7966285 -1.8579769 -0.704297 0.3581129 -7.25259 -7.0932193 0.8739038 0.28214398 3.0097299 0.48810938 -3.0305634 -0.097746246 6.526211 3.8698258 0.7233921 1.6401207 -0.62095547 -8.010327 4.527054 -4.3888326 -4.861968 -1.0840616 -4.038551 -0.14623204 0.61831295 -1.3273543 4.5094833 -0.5527101 -3.0494916 -1.6353216 -1.6768919 3.5937495 3.2916675 2.2159643 3.3878722 1.0532877 2.4591694 0.006571755 0.836843 -2.9554667 1.3845198 4.2091594 -1.9965521 -0.28325388 -3.0398998 4.455004 -3.471561 -2.0826404 4.6142826 5.4180245 -0.78712875 5.6952777 0.074878365 1.8374734 1.3002875 -3.535557 -1.7564957 -3.3792536 0.48171335 1.3164393 -2.2416706 -1.9636364 2.2404103 -1.6038454 1.0948174 -0.84119123 4.2631145 -2.8408859 -0.17400655 1.2686486 4.3531976 -1.7444147 0.11419202 -0.5129061 -1.9540517 -2.4591124 4.6438227 3.6387374 5.125337 0.8605948 -2.3905609 1.9680133 -0.43171144 -0.10629423 -2.4498482 2.4514759 -0.8389205 5.697714 -1.826911 -0.41909948 -4.092805 0.8963951 1.2187479 0.28282222 0.39397225 -1.084249 1.0404806 -6.005747 -1.285047 -0.70142484 -2.4082072 -5.9230924 -1.5716578 5.8818693 0.0043718517 0.49288327 -2.246118 0.23873863 0.6045802 -2.272186 -2.8748899 -1.3776646 -2.3072634 5.9581513 -3.2341838 3.0536478 1.3223197 2.4713726 3.1463084 2.3372612 -2.5585926 -4.3645654 -2.1115339 4.619715 -4.7867446 4.5821295 3.4425642 -2.6250207 1.4621588 4.12971 2.6339025 -5.313762 2.5854855 7.26946 4.070918 -0.6195144 -2.1787574 1.9253154 4.744246 -0.3507941 0.28331634 -0.16033475 1.3076898 7.1951957 -4.70955 -2.2391229 1.8107727 -4.7365994 1.2046323 6.6121993 -4.103294 -7.7911334 1.4404906 -0.82498574 0.8987063 5.213298 0.238757 0.9060381 -3.7824895 -2.0026321 -0.10713358 -2.8714762 -1.0222837 3.3198092 -2.2113664 8.915805 2.6015034 -4.6089325 -2.244892 -0.11056948 0.9196989 4.7842107 -0.8687722 3.116454 -2.6271403 2.030138 -0.17291433 -2.146802 1.3109212 3.5751724 0.45497808 -4.7097654 -2.668879 2.9989083 -1.9197235 -6.4690537 0.9020412 -1.4853339 0.030385882 6.4571867 -0.5260622 -0.5040792 0.13131776 -2.7610576 -0.24058491 3.2444487 -1.2132472 -0.41735166 -0.1121598 1.5204192 -7.8654876 2.0572393 2.7566686 1.548323 1.6773283 0.7265101 -2.4526863 4.921607 2.521462 -0.7793376 5.37213 0.71582925 -0.0025849752 1.7288237 1.6215544 -3.164034 1.0995181 -0.018175796 -5.383254 1.514143 -7.098787 -3.395095 -0.15058544 -3.0603485 -1.9208788 1.3781673 -2.4067557 2.3606496 -2.4290261 2.550738 5.7338786 3.724364 -1.7720532 -2.065282 -0.2460199 1.7430513 0.084800646 -1.6986134 -1.0710455 -2.8773456 -3.3937924 -2.6553466 2.0721765 -0.8386949 -2.5250506 2.0299873 -0.92500997 -4.325387 -2.2904615 1.1341673 3.340402 0.3330136 0.7341192 -0.052571326 0.68350863 3.3042831 -2.9738305 -0.0575903 -1.6688607 -3.5064244 -0.30984023 -4.0700016 1.841219 -5.323039 -2.647827 0.40543002 -0.32878345 -0.39157677 3.290368 2.1601481 -0.5135976 -1.1452765 4.5924635 6.379035 -2.2765648 2.5229578 3.6902463 0.4668842 0.59883595 -4.4608874 -4.4845924 -0.7274728 4.5291038 1.6723585 -2.7826605 0.60184205 -1.1152289 2.501747 1.13721 -0.9731089 0.9043718 5.269986 -2.005404 1.192918 -3.5722558 2.9288867 -0.11797534 0.31164995 3.0184712	(1S,2R)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol is a cyclohexenediol that has cis hydroxy groups at C-1 and C-2, double bonds at C-3 and C-5, and a 4-chlorophenyl substituent at C-3, the configurations at C-1 and C-2 being S and R respectively. It is a cyclohexadienediol and an organochlorine compound. It derives from a (1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol and a 4'-chlorobiphenyl-2,3-diol.
134160255	1.5552049 10.03191 -4.155699 -4.3589425 -4.668613 -11.718999 -4.049401 -0.21163669 3.2886498 3.083284 8.892723 -9.146863 -4.209909 15.475658 5.759877 1.6942112 11.3664055 0.16518284 -21.854704 8.955006 -4.171013 -13.733112 -3.859905 -3.8167622 -2.9015255 -0.65851265 -0.8547153 14.069582 -1.1049155 -5.2150874 1.853074 -2.032364 2.0159535 9.647459 11.086609 2.5254357 -4.2128267 6.7722263 -2.3187835 -4.2049975 -5.6844916 3.1384912 1.4321326 -8.942941 0.6729109 -2.3328118 6.517897 -2.759647 0.8513327 12.656136 8.986044 -3.75136 5.7981725 4.1525235 2.1692548 6.368225 -8.457624 1.3784853 -6.262634 -3.1780977 -0.8915729 -4.304643 -2.8171818 10.61421 -5.1655626 -2.541301 4.395947 8.554813 -4.6357465 4.6156163 1.8195541 1.1312119 -7.5342393 0.04836738 -0.5518786 -7.3173203 -11.629274 16.549362 11.521721 13.563647 -6.3257613 -5.7974014 -1.9467566 5.29325 1.367321 -5.961484 2.9361463 -6.5449834 15.280741 -6.3260927 -0.61047876 -3.9416344 -5.323092 1.4276869 -2.7918167 6.8249745 2.445831 2.3810275 -4.365184 -1.2477787 6.342126 -12.4651575 -14.744468 -2.0963697 12.612758 1.7944458 -3.5226207 -4.054083 -2.430816 1.444455 -8.143568 -1.9088547 1.1256502 -1.0030695 15.168195 -7.711549 0.42638886 -1.4359206 6.468136 9.771487 5.798437 2.7827108 -12.185498 -2.0839877 11.583341 -13.112204 13.239504 6.0650764 -9.219653 5.553202 4.7118597 1.4348165 -16.969074 5.674283 19.541986 6.460083 2.478054 -2.8056774 8.840281 14.175527 -6.9286065 -3.0596912 -5.013001 4.564772 12.839769 -6.263326 -8.6809435 8.230527 -11.748365 2.1448166 9.622099 -0.5430667 -20.581797 5.006968 -3.1990116 2.8341992 13.662452 5.037805 0.48797977 -9.745883 -7.846435 1.4865088 -6.3222303 -2.2873862 4.4082623 -5.7794094 22.551699 8.225451 -6.8306837 -8.27351 -0.51618725 6.451806 7.790808 -5.041538 -2.8600075 -1.1238424 7.1398606 5.3085227 -3.363379 4.280183 -2.5430732 -1.1879091 -12.208503 -3.4119616 3.0709844 -4.9751434 -6.0946174 3.4815626 2.2860656 0.8464722 4.1614876 6.154537 1.8966205 -0.22781801 -6.472517 0.681068 6.009149 -3.5963025 0.043680493 2.0344398 3.6034222 -8.83794 5.3343186 8.996389 5.5690193 1.3311354 -0.48902518 -2.5087807 5.888907 5.026447 1.9897823 6.8439913 -4.098892 -2.0650654 1.609729 3.4923477 2.0377266 4.139317 -0.18733501 -2.5107973 1.3048708 -9.700617 -0.73980373 3.106047 -8.913195 -7.7580266 0.63885295 -4.6210637 3.5333538 -1.8730106 6.4789424 8.165236 4.763241 -0.60951746 -3.0412898 1.3784294 0.11151005 -0.9533638 -3.36464 -9.199619 -3.2475123 -8.52385 -7.3384633 0.016553879 2.968847 -3.617341 1.7367609 -1.3646277 -1.516081 -2.7129116 4.0206513 6.500842 1.0985898 4.9090486 0.7203865 2.0202403 4.2921443 -11.782055 2.925219 -1.4134331 -4.3990474 -7.2834845 -7.18855 1.034068 -4.4726434 -0.4386672 6.338475 2.7429492 5.949615 3.1233273 5.4675255 -3.0697982 -1.4712703 10.925826 14.461752 1.7477033 4.773462 1.9966662 2.7239747 -2.1879268 -13.527564 -10.811415 -5.9653726 8.722898 8.587383 -11.555036 -2.0711045 -1.2511283 12.9415045 3.0403287 0.4744646 -4.5524087 16.5326 -2.9953945 0.6036172 -13.616056 4.33829 -3.6486218 4.425425 8.609379	(13R)-13-dihydrocarminomycin is a anthracycline antibiotic that is a cardiotoxic metabolite of carminomycin obtained by formal reduction of the carbonyl group. It has a role as a cardiotoxic agent, an antineoplastic agent and a drug metabolite. It is a member of p-quinones, an aminoglycoside antibiotic, an anthracycline antibiotic and a member of tetracenequinones. It derives from a carminomycin. It is a conjugate base of a (13R)-13-dihydrocarminomycin(1+). It derives from a hydride of a tetracene.
25202391	1.2053423 2.0431585 2.3719008 -3.958849 -2.668295 -5.803413 0.13299516 2.9979298 -1.9830893 2.6085408 3.5290844 -4.0830235 0.09272624 -3.5213351 -2.4537811 -3.484302 -2.7171626 0.83806425 -2.2648172 0.7340687 -5.2643514 -5.1620398 -3.6316915 -5.213138 -1.2337079 3.244446 2.7816725 2.3004007 -1.7477393 -4.168643 -2.3634977 -5.2665286 0.32504827 2.8298206 2.410977 2.1853397 -0.68462706 3.430851 0.9447845 7.3015003 -2.7567608 -3.0223472 0.46841496 0.016018312 -3.7733994 2.3038845 -0.04630524 1.1473991 -3.4022214 1.9099008 6.148471 0.40069082 2.4018857 3.266111 3.4691424 -0.543912 2.0059187 -1.5264978 -1.0007921 0.46967253 0.70269775 -2.251778 0.6819027 1.7015536 -2.0653064 2.480411 2.1920621 -0.40678644 2.1955934 -0.51591456 1.9255981 2.953776 -3.817873 -0.90944827 -3.315738 -1.4079608 -3.1249561 -0.9931941 -0.60046875 2.552821 -3.5167186 -4.628438 -0.8401762 1.3312949 2.3314154 -2.4356885 0.5204098 4.2017956 -0.13340428 1.9330926 -0.13409033 2.3163717 -0.13776821 1.8158349 -2.9467967 1.3777245 1.6668295 -1.3440471 -2.3686306 -0.5140569 2.2485032 0.3274636 -2.9765306 -2.8954225 -2.8159032 -1.1218613 -0.9786052 -1.8346913 0.45784825 3.0337577 -1.1507329 -1.3755385 -3.1975832 1.2259798 2.8477218 -0.08742763 2.2184749 0.49010432 3.0460339 2.2106388 3.6505558 -1.2265953 -3.1975644 -1.748225 -0.3110203 -3.3146183 4.506072 5.65945 0.3085112 0.2156272 4.670356 -0.5366892 -3.838752 1.7404228 2.3058863 0.83679956 1.2959764 -0.66890335 7.351086 -1.007491 -0.44239897 -0.48521584 0.89963645 5.4572954 5.478278 -5.2893414 0.475408 3.3463998 -0.16987592 1.2209268 -0.0025532246 1.3404224 -4.618306 -1.79068 1.2956588 0.81722236 5.1968026 2.1609163 3.346121 0.39789033 -6.0215144 2.397089 -0.51557386 -4.27178 1.3525642 -5.5962973 4.132655 2.4178529 -4.5672417 2.8391273 0.20373264 3.1233566 0.64338046 -0.52316 0.90695465 -1.4990963 5.2705793 3.6716182 -1.5661062 -6.870572 4.646586 0.17205738 -3.5225575 1.1335535 1.28775 -0.5393342 -3.8247402 1.5052067 2.026834 3.2890944 4.190693 6.731058 0.48262766 -1.2856482 -4.9172783 1.4180273 1.3308815 2.265269 1.0701418 -0.7385693 -5.7487097 -0.49447954 1.3675406 3.5962996 -0.6004063 -1.9834292 2.908926 1.0872428 2.6987941 3.1801043 -0.6109473 -0.28956223 0.22237062 -1.1510797 2.8394804 -0.7196142 -4.5922413 -2.027034 3.194806 0.446676 0.7835785 3.578442 -3.2005982 1.9010811 -6.9096622 -0.036412813 -0.5756746 0.70318836 -3.820215 2.8500786 -0.33856037 3.050779 -3.7685583 -2.207241 2.8528235 -0.68345034 4.009005 -1.5951613 -0.35383475 0.7428788 2.8487282 0.22758639 -1.482703 -1.4988357 1.7067187 -3.3606215 -0.90320647 2.0903926 -3.3117845 1.7289863 4.3022027 1.8647561 -0.9097967 2.6988764 -1.2743399 0.33013764 3.5439715 -4.3935266 1.5246757 -1.7858884 1.3984278 -3.828907 1.0099608 -1.47092 0.53163993 1.8292645 1.4770005 0.11603841 4.723257 -2.2853272 -2.2264068 1.4708616 3.7061617 4.2707424 3.5544147 0.09387657 1.1668539 -1.1120503 -2.6322708 -1.8236926 -2.4471831 0.25877374 -2.1857328 -2.1341736 3.4645176 -0.1616669 0.084663 0.4631495 2.1126416 0.313981 7.7674165 1.4224365 2.2074103 -2.3515947 -0.1459873 -3.6196036 0.25796908 -0.14394863 4.850207 1.9842843	(S)-2-amino-6-oxopimelate is conjugate base of (S)-2-amino-6-oxopimelic acid. It is an amino acid zwitterion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-2-amino-6-oxopimelic acid.
9890474	5.586014 2.846087 0.1836058 -3.2646127 -7.794239 -3.3779728 -2.6026769 -0.25023142 3.5049443 12.237301 9.884518 -7.2026744 -2.8605995 13.459638 4.504814 -0.033232648 18.931267 -4.008631 -14.035709 1.9490205 -3.7923753 -14.064004 -6.811859 -2.4622564 -11.457948 2.0606334 1.0273229 20.831076 -0.5098302 -7.27003 1.9456172 3.918277 -0.13238978 7.9132133 14.503823 0.201132 0.15590657 5.5600333 -5.8480344 -0.77725035 -6.0641775 3.4172034 13.978219 -6.558358 -5.03043 -0.43716747 2.5138905 0.200609 -1.2208142 7.505986 6.7200093 -7.7050905 8.501828 0.9403553 5.128138 11.248564 -1.8439729 8.499836 -2.1565077 -4.364424 10.600345 -9.767374 -0.6695066 17.759266 -5.202263 -4.694292 4.657768 3.2829335 4.908801 -6.012205 -6.9966044 2.9923518 -12.680646 1.5301998 5.5263085 -3.7937148 -1.975354 11.45159 5.136006 1.1521769 -4.810546 -0.32326847 -1.6277881 9.15792 3.1303933 -5.9695964 6.036731 -5.659225 12.243705 -2.8153298 4.9583025 -2.7240524 -1.3810054 2.4308214 -0.6703187 5.9314694 2.268176 5.991393 -3.173872 -4.1074114 3.739832 -9.209823 -6.8427787 1.8860742 6.2268877 8.24083 -9.052557 -6.4668484 -1.941112 12.201546 -11.219258 5.705054 1.537063 -4.3238153 6.65634 -8.644738 -1.699977 0.12201083 7.756695 12.01829 4.6061025 5.343884 -1.6180964 -1.8325856 8.760506 -16.572073 12.028397 5.500654 -6.356558 12.524624 1.8710755 0.5502777 -13.4559555 5.1368823 11.415589 4.6213803 3.7908993 4.9000115 14.813358 9.898846 -11.517697 -0.59561247 2.0938222 7.0160136 4.8406816 -13.393126 -9.764155 7.621138 -10.276687 0.43646157 -6.4717097 -3.4804633 -11.347763 6.8423243 6.7493706 -1.3504769 6.0355644 8.245115 14.035206 -6.2686048 -8.478046 3.7309577 -7.75012 -6.72532 -15.126969 1.918981 12.867182 6.761209 -9.402723 -4.561673 4.694709 11.401641 0.0895721 2.473029 -4.224937 -5.957428 2.6552844 11.907926 -4.7395687 2.0070455 -3.9518197 3.8111603 -9.739503 0.57919836 7.1547265 0.47028038 -5.879039 0.26499295 2.4817421 1.5601135 8.374989 7.7868695 5.8291874 -8.078812 8.592716 4.723344 8.480752 -2.6002462 2.391877 6.205614 4.50446 4.128339 6.6353245 9.726729 3.431853 3.9738235 5.7095046 -2.673861 3.4074152 5.660102 0.5405871 0.8719053 -8.561444 -9.656542 3.3397417 3.5402086 1.3189533 -1.9548056 3.7269273 2.5047362 6.255158 -4.310158 -6.2856226 0.8834914 -2.5983431 -9.760086 -5.960039 3.8784611 2.9249256 7.8501754 0.24210785 1.6928824 3.2388215 -3.259118 1.1147418 3.921598 6.144959 -1.503139 -5.881741 -13.384166 -6.1476927 2.9444005 -4.8332324 1.7316349 -6.0028157 0.8797164 -1.7435122 6.0963397 -5.743897 -4.098275 2.1065583 3.3345904 -2.5323112 3.3640468 0.34969467 8.962795 5.436433 -6.4763784 0.6452359 1.6278999 -9.844229 1.7140194 -7.116173 -0.4710188 -3.746227 -3.8564098 4.590652 -0.23793623 7.677795 -3.5654116 -0.9074615 -3.5966158 -2.9774063 10.038365 9.945984 1.4681071 -5.274274 2.0721014 -1.6387454 -5.9789605 -14.272438 -1.3059576 -2.723796 -1.4940388 -0.090677395 -7.65791 -14.290494 -1.7240713 13.88205 7.859564 7.183311 -2.2406294 18.169071 3.2913718 -5.9371047 -16.9323 2.1175385 0.79279053 4.4098825 6.3615103	Protopanaxadiol is a tetracyclic triterpenoid sapogenin (isolated from ginseng) that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 positions and in which a double bond has been introduced at the 24-25 position. It has a role as an antineoplastic agent and a metabolite. It is a tetracyclic triterpenoid, a sapogenin, a 3beta-hydroxy steroid, a 12beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
10078587	7.248969 9.699416 0.8103655 -5.266589 -8.99508 -15.516016 -5.0005984 -1.1193869 9.420605 11.493163 11.066686 -10.905191 -7.414578 15.505624 5.3715568 -3.8382232 17.774563 -7.0234137 -25.666372 9.1666565 -7.296665 -22.22212 -14.994554 -1.6989862 -17.283516 3.5796163 2.1423082 24.031307 -0.6005844 -12.042389 5.296661 -0.84515524 -4.027662 12.020762 23.350489 -1.4894781 -4.3649044 11.039467 -4.814561 -1.5701084 -11.8183565 9.659495 14.6538725 -7.2620616 -7.2879705 -4.655758 -0.60975397 4.845525 -1.3631048 17.020277 11.754866 -9.234277 10.394567 2.2085338 11.024806 10.956784 -3.3679667 14.098616 -4.837094 -3.2851799 11.55063 -14.10878 -1.8232912 22.850063 -9.612993 -2.9370878 9.903734 5.896514 5.3406816 -8.665785 -8.618046 5.4384327 -17.277927 1.2945142 5.350472 -6.2901783 -11.577557 20.580282 4.689472 10.054077 -10.206554 -3.7777376 -3.9903836 13.54486 6.119717 -10.088394 8.690183 -4.819239 21.15753 -6.5895667 4.665524 -3.6670911 -5.4776573 3.6343162 -2.7158382 6.0889215 6.5423646 7.1586328 -6.0127735 -6.394295 8.0140085 -13.316982 -14.515931 1.0429678 10.061171 10.138512 -8.659536 -12.753893 -4.8806796 14.602483 -12.945916 7.923858 3.4539511 -3.0000293 17.37662 -10.543223 -3.4721878 1.6986202 12.647107 16.079445 7.537524 6.661195 -9.051809 -2.937864 12.710906 -27.867493 21.988356 10.490592 -9.047404 15.176419 4.2039137 2.5599618 -18.149574 12.684643 22.684341 6.08322 6.940054 4.827322 22.146673 16.095543 -11.863473 -1.4816871 0.82813984 7.423716 13.658379 -17.02922 -13.160966 14.655593 -12.169846 -2.0265608 -4.108684 0.32537204 -15.054741 6.302297 8.013906 1.4306068 13.535916 13.425314 21.039291 -8.753914 -17.593676 3.8510053 -9.184383 -8.554434 -12.182557 0.27822468 28.578735 9.014319 -16.94808 -3.9563274 7.2121677 17.83148 3.190449 2.967821 -8.34982 -4.0851626 6.248781 18.380617 -7.149177 -2.858999 -10.250314 7.389421 -16.25946 0.76079226 6.1132045 0.50550264 -6.1196346 -0.44753522 6.2861996 4.238909 12.217437 11.127057 5.8781 -4.9438267 10.347386 2.6539774 12.60135 0.8610463 3.99862 7.178988 2.7269936 4.4134345 8.4779215 19.082306 6.566112 4.468936 8.212613 0.879135 5.4942365 11.207719 2.2260914 -6.0695186 -12.82255 -13.624166 -0.56990474 7.7972183 -0.028323635 -4.1849775 5.711203 3.143546 5.28256 -6.6275835 -7.9215074 5.709976 -4.600945 -13.773066 -10.218311 7.2617226 3.2034557 14.566341 1.8394003 4.1611443 4.715729 -3.6381516 3.5995197 4.2250915 12.842776 -0.5681457 -12.777419 -16.834963 -7.786988 2.8250644 -6.486082 2.170129 -2.4673233 -1.4267311 -2.4248865 2.8808162 -8.70517 -8.366742 4.9436703 3.3356931 -6.8887086 4.177646 3.093727 14.7401495 4.482207 -11.1527605 -0.4457945 3.9429586 -11.973253 -0.877776 -4.5461645 -0.26096267 -2.7414732 -5.97726 4.3994703 1.8477582 11.536334 -5.453264 1.1610146 -5.8975234 -4.093231 12.76005 17.943563 6.8286934 -3.5840907 -1.3490875 0.6143532 -3.361108 -13.618673 -4.8490434 -0.1519712 2.9221523 6.0094876 -10.780311 -17.601984 -3.4353998 18.83839 7.595901 12.08708 -4.7773438 28.175009 0.42154825 -4.774892 -26.527216 -0.08648079 -5.947912 6.276706 10.265431	Cumingianoside E is a triterpenoid saponin that is 24,25-epoxy-13,30-cyclodammarane-3,7,23-triol esterified to the corresponding acetate at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin, an epoxide and a secondary alcohol.
25050	-0.942979 4.7064047 -0.88688433 0.18559517 1.1683466 -7.517352 -4.0084887 2.4900515 2.9042573 3.7908728 3.0169656 -6.181087 -3.170373 6.4709687 2.1527555 -2.8272493 2.3119688 -1.870857 -11.942276 4.8046055 -2.9156532 -4.1634197 -7.180305 -1.9814676 -3.7685554 1.348486 -0.798392 3.081134 -0.010238588 -4.6962523 1.9223826 -0.7391148 2.4864297 3.4190698 6.4708433 -0.8445766 0.80924237 3.1138155 1.4946657 -2.5224774 -4.0434523 2.457966 -0.037062198 0.20183879 -2.6603596 -1.3125162 2.5692146 -0.16061431 -0.83951324 5.733759 4.599155 -1.6033909 3.4448645 1.1076283 4.067153 0.00831601 -2.6358685 -0.7191952 -2.7663884 -0.9921895 1.7765385 -2.6982858 1.3290583 1.9903207 -3.0161717 -0.35732672 1.3371 3.5761347 -0.3680659 -1.6074853 0.67333907 1.6522496 -3.5291264 1.7359016 -0.36045477 -1.0361109 -4.4783926 4.9759903 0.85403645 2.2501574 -2.4817545 -3.0959995 -0.09124685 1.7379293 0.71628857 -1.1421894 4.1636467 1.5283884 3.684081 -2.7758496 -0.49377316 -2.3849008 0.43256173 0.37998366 -1.0607631 -1.4678309 1.5890771 -0.059464663 -0.9020605 -0.7850099 0.87356365 -0.6730858 -6.3863454 0.5552933 4.6667404 1.1949477 2.3251522 0.7213623 0.018165886 3.5093079 -2.3103993 0.82283807 0.08664682 -2.4957993 7.684143 -3.7008028 -0.72165173 0.46970358 4.7254186 4.9659534 4.1618304 -0.55247426 -6.121279 -1.29842 4.1304135 -7.078185 8.7196865 3.9696145 -2.39615 5.8688254 1.666373 1.6378883 -6.2431893 6.1365047 10.763488 1.3437986 2.0628142 -0.061777063 5.623788 6.442037 -1.7662075 -0.5640255 3.8245697 3.3664985 8.959592 -2.3887134 -3.9023283 7.6260023 -6.8857565 1.3258979 6.149598 -0.51255786 -6.9086213 1.018504 -1.6041148 1.563873 7.762372 4.257942 4.946145 -3.9732094 -4.599249 -2.1188574 -6.183901 -2.0405736 2.9179122 -3.3860786 13.267739 3.963304 -3.3654969 -1.4357538 1.3272328 -0.31679484 5.730815 -1.8650378 0.15061474 -0.4879361 4.3570848 2.4669263 -0.19080451 1.9718952 -1.4993547 0.06574656 -3.427356 -2.0502508 3.033395 -1.686767 -0.11503336 -2.357726 0.78374976 -2.2875893 5.6831956 -0.20076707 -0.7307842 2.0179758 -2.0004272 2.7886734 0.16737391 -1.5305618 1.0459102 0.72582096 2.1693044 -4.005184 1.3081868 6.0491543 2.8605478 0.30484492 0.2364858 -3.5386264 2.4043596 3.041119 0.5928053 1.909373 -0.7503474 0.5297009 -0.4945896 5.1135364 0.608114 2.4398212 0.22588626 -3.3130772 0.21906121 -8.729428 -2.1318407 1.0352912 -4.287829 -3.1440015 -2.8367803 -2.6913028 2.6648424 -0.47474092 0.9072165 2.6754353 1.5322808 1.3279693 -2.0034287 0.062047146 3.365561 1.6159573 -2.808437 -2.5391488 0.34625795 -6.3933797 -5.228533 0.071636155 2.0884235 -0.26632482 2.7892003 -2.0466871 -2.9988446 -1.2589025 4.687458 4.751718 1.5359869 2.41857 1.8514147 4.0809374 0.86489487 -6.997275 -3.824091 -1.438813 -3.03719 -1.901669 -1.3321649 1.8979602 -1.8586276 -2.179242 1.6982838 1.2357595 2.942892 2.0370374 0.032673836 0.8292898 1.7304422 0.95722735 8.990081 2.940798 3.2996624 -1.18154 -0.09700289 2.3945982 -0.7662862 -3.230402 -0.31993926 1.8889722 4.337258 -4.169125 -3.6211727 -2.680937 4.412021 0.8164782 0.87779486 -1.7697268 8.092814 -1.9955733 1.9161696 -5.8906393 0.024184592 -1.087207 0.94563156 2.3348272	Ancitabine hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of ancitabine and hydrogen chloride. It has a role as an antimetabolite and an antineoplastic agent. It contains an ancitabine(1+).
5486971	-0.038616896 2.058086 -1.1672847 -2.7477 -0.22911595 -4.1747108 -0.979761 1.3826681 -1.6480844 0.81984156 0.09408235 -5.0197277 -0.7562573 0.7816044 -1.4364402 -0.92160755 -0.10659604 -1.7624884 -5.104074 1.9199582 -3.231556 -2.5833595 -1.4533548 -3.3973324 -1.3511188 -0.11246914 0.9250223 4.282194 -1.5545294 -2.7068582 0.70473784 -2.4190166 -1.731346 3.1507 3.0008552 1.7657689 -1.800411 2.938261 -1.5269034 2.391721 -0.91703224 -0.66367924 -0.5607152 -0.86872363 -4.9458833 -1.1647872 -0.018935487 1.5218312 0.41528335 4.135921 1.773579 1.1281297 1.0224252 1.835098 0.12047896 -0.876753 2.3541834 -0.21018666 -0.6114049 -3.2305126 -0.79929876 -3.8034291 3.6775281 4.1969123 -1.8525339 1.2450657 3.1277263 1.8129187 0.30826002 -0.08129096 0.32138896 2.8432655 -3.606605 -0.05754915 -1.5712748 -1.2449425 -1.7967832 2.631979 1.2639655 3.8277507 -3.0462763 0.28226322 -1.5799148 3.5554657 1.9160409 -2.9820518 0.06877735 1.2563484 5.244064 -0.8647607 -1.5990714 0.29034847 -0.86471367 0.71406806 -0.816687 2.2552667 -0.9300238 0.4965074 -1.2472523 1.5351577 1.1646768 0.27207977 -1.4985098 -1.2605696 -0.9823225 -0.26233426 -1.9130747 0.74797684 -0.9575152 2.035426 -2.2654498 -1.7727236 -3.4149706 -0.06945531 0.573627 -1.0752863 0.9334708 2.543264 0.55173206 3.3899474 1.3813739 1.7327099 -2.7198524 0.5943341 -0.5672788 -3.2019784 4.176418 4.637229 -0.8545203 0.023970619 5.1748147 -1.1782632 -2.253103 2.3216283 1.6321418 -1.4033345 -1.2903601 1.5317979 6.2082567 0.21867523 -2.3333359 -0.5688931 -1.3139099 2.1702323 3.807306 -5.7574105 -1.8412032 3.2451615 -2.6976185 0.47997892 0.16438937 -0.9411185 -3.8423104 2.377802 0.04690738 -0.06305838 2.8166406 3.3252838 3.4255052 -0.94202805 -3.3784204 0.3155002 -1.3483118 -3.8039746 0.1552172 -1.8257878 4.7473226 2.01983 -1.1821815 0.2511782 -0.78722435 3.4969325 1.4194589 0.9195545 -1.2774078 -1.4980849 4.2747307 3.5857537 -5.0259457 -6.157845 1.9311023 -0.61545306 -1.9522513 0.5607024 3.41847 2.2877955 -1.2550762 1.1483715 2.2250059 4.1744237 3.7522013 4.1548204 -0.07498803 -1.8683882 -0.5921524 -0.075897366 1.633121 2.3574178 1.609404 -0.52899796 -1.7928429 -0.5142319 0.96905303 3.218335 -0.092779145 -0.8667042 1.2206085 0.07094645 2.0862334 1.2180933 0.44616872 -0.86840785 -0.70210767 -1.4225609 0.06982392 0.5163164 -1.9865812 -1.078405 1.4639983 -0.25963748 -1.1586545 0.643263 -1.7788559 2.26036 -5.6147676 -0.02959451 -1.9964014 2.0927567 -2.631393 2.8034737 1.115974 1.8759751 -2.4655488 -1.1799018 2.2983725 0.7951454 3.2377167 0.23222202 -1.8172879 -1.0111839 -1.3025668 1.867599 1.342932 -0.2590296 2.5429742 -0.74936837 -0.68113077 -0.6824252 -2.4189508 -0.60606635 2.8627741 0.8870283 -1.2782861 0.9155163 -0.69735986 -1.2505658 1.9147716 -1.7108017 -0.2504249 0.73849297 1.5486808 -2.0068123 -0.10294232 -0.22408739 1.7715108 1.5143626 1.8776771 -0.49599946 1.8734314 -0.8225389 -0.61434495 -1.1082591 -0.045970023 1.0967413 3.5651884 1.1137041 0.019385919 -0.66422987 -0.22665992 -1.2993159 -3.0972915 0.004821826 0.5332253 0.68639797 3.516864 -0.34048143 -0.22868331 0.7363628 1.8554436 -0.32908514 4.435991 0.2747066 3.0989022 -3.6867847 -1.2332379 -5.221929 -0.65855736 -0.13949159 0.8808166 2.230728	Pregabalin is a gamma-amino acid that is gamma-aminobutyric acid (GABA) carrying an isobutyl substitutent at the beta-position (the S-enantiomer). Binds with high affinity to the alpha2-delta site (an auxiliary subunit of voltage-gated calcium channels) in central nervous system tissues. It has a role as an anticonvulsant and a calcium channel blocker. It derives from a gamma-aminobutyric acid.
1549016	1.8029481 1.8455288 1.3857024 -4.453162 -1.1589875 -3.981934 -0.9590581 3.724445 -2.2421095 2.0966673 2.3448846 -3.4815302 0.1289657 -2.6961744 -2.3307822 -4.2181964 -0.6499715 1.641907 -3.5551534 0.16910149 -4.4111214 -3.391551 -1.9668121 -6.838445 -0.9311951 4.485339 1.8124635 4.036754 -2.443659 -4.2955346 -2.1769729 -4.9275208 0.7175462 4.064413 2.8067327 2.383233 -1.5862389 7.3975515 -0.67374504 6.732534 -2.5619798 -4.0667615 0.9789467 -0.5653027 -5.508507 1.1080927 -1.2556303 1.0076557 -1.8357477 2.2184803 4.7932205 1.3448241 3.788694 4.6920137 3.132815 -2.0879068 1.9075089 -2.0781507 -0.40645123 -0.73807234 0.22682905 -4.401601 -0.09807391 4.3409424 1.643107 0.27598593 0.86647063 -0.77950823 2.8134077 -1.7285893 1.4736739 1.1586735 -3.3474422 0.74112314 -3.2056725 -1.1869384 -1.2760353 0.8244891 -0.114502996 0.9699749 -2.9702854 -4.155693 -0.9615713 2.0751243 1.4493542 -0.29481724 -0.061536513 3.9984705 2.6525006 -1.4482579 -0.118064284 4.4492106 1.4095408 0.6693661 -1.100337 0.08316401 1.4066682 -0.5450703 1.1031547 2.1850138 2.8460176 0.8216438 -2.9504414 -1.8929503 -5.6537795 1.9011211 0.302841 -1.2394617 2.1530998 3.883834 -2.2958264 2.3490632 -4.4558234 -0.08636676 1.053796 -0.25780198 1.5811105 0.29736137 2.462278 4.2495055 6.4298973 0.023923106 -3.6414297 -1.3277956 0.59023654 -5.9631515 3.3308249 5.091427 1.035883 2.042345 5.557537 -3.7343059 -2.3727405 1.3774207 3.0643678 -0.09052586 2.5646853 0.28368264 8.711818 -0.47655535 -2.4743934 0.5131279 0.20873266 4.4651356 5.916612 -7.578154 -1.7707922 5.039289 -2.6208687 1.2426603 1.3820409 0.3183674 -4.7156706 -0.33165714 -1.8306433 1.3820561 4.552642 4.447406 6.636915 -0.05612804 -7.37686 2.0239756 -2.1966267 -4.506657 3.1596618 -2.8001535 2.9039576 4.43335 -3.4199834 4.0192423 1.45858 3.152649 0.05763913 0.90573514 -0.35260755 -1.0389055 6.1558986 3.0862255 -3.772211 -6.7531333 3.241054 0.28544736 -2.9293747 1.7045213 3.2679205 1.231879 -2.640082 1.6774474 1.9436104 5.379193 3.6758285 7.143637 -1.3125571 -0.040956438 -3.5499902 0.97603774 1.4390308 4.0876484 1.8836917 -0.9537146 -5.7430124 -0.65681285 2.40376 4.1338806 -0.30273452 -3.973974 1.4953089 1.4505816 1.1275557 1.6992873 -2.2277436 -0.4445052 1.5867527 -4.2888083 2.4333448 -2.1095366 -5.4234376 -2.7622118 4.012482 -0.19751924 -0.83566 2.6766646 -3.7863166 3.353333 -9.020904 0.15510276 -0.38438016 1.0782051 -4.543624 2.3940067 -0.61560035 1.0256189 -4.143606 -2.5995197 1.4511783 0.6032956 6.4988947 -0.9214066 -1.1356828 1.2160796 1.5212818 -1.106986 -0.11980591 -1.6900622 2.5063827 -0.5570913 1.399226 0.8355695 -2.314976 2.33146 4.873266 0.044959128 -1.7252375 1.4059423 -0.011904791 -0.670973 4.440303 -3.646427 -2.5868595 -3.6117673 2.1130955 -4.160669 0.95999193 -1.7413833 1.4659046 1.1426532 -0.31120837 -3.1348422 4.166619 -2.5682302 -3.576925 0.091878995 4.8860874 4.0892963 0.9575479 4.237005 -0.018231332 -2.1011734 0.040311337 -2.37951 -3.5203898 -0.24679239 -1.5311074 -3.2179515 4.5542827 0.96130043 1.1924042 -0.7226334 3.2089894 1.4176569 7.7018337 1.8430579 3.153358 -0.5174513 0.68898857 -4.215587 2.016451 -0.010327175 4.7085495 3.0004613	Sebacate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3. It has a role as a human metabolite and a plant metabolite. It is a dicarboxylic acid dianion and a sebacate. It is a conjugate base of a sebacic acid.
16744126	-0.78658366 2.2025104 -0.2671476 -2.5615492 -2.2270603 -4.3578115 -0.53922683 0.17247318 -1.456004 0.4696244 1.8377652 -4.4402604 -0.38554984 -0.019391775 -1.206109 -0.49526712 -0.6608423 -1.1565409 -5.1324854 2.6271212 -3.0534694 -2.8529322 -1.3114074 -2.4363153 -1.5395133 0.83897305 0.31979436 1.6354805 -0.6481242 -2.08437 0.80410767 -1.9609811 -0.41691798 2.7238185 2.7456763 1.7656158 -1.8975405 2.0304563 0.0941529 2.4475274 -1.1650839 -0.11723153 -1.3340571 -1.5860708 -2.6823077 -0.20812023 -0.31264085 1.5328598 -1.2892425 3.550756 2.1411808 1.0127983 -0.29450005 1.2065765 1.4192572 0.41748875 1.0478507 1.0595907 -0.4095098 -2.2997227 -0.95365524 -3.1473858 2.8142729 4.011196 -2.1128254 1.3570516 3.005103 1.9118769 -0.6248465 0.394567 0.1980035 2.7248461 -2.6065943 -1.2614605 -1.300275 -0.9085672 -1.7894448 1.7003473 0.056828856 2.7089772 -2.4927616 -0.733703 -0.82803935 2.72193 1.8176693 -1.9648294 0.42765948 1.5804462 3.9725666 -0.25560728 -0.69417137 -1.1295992 -1.0736918 1.1632501 -0.3411234 2.6029043 -0.07888204 1.1607119 -1.9742919 0.21509248 2.095004 0.091612436 -1.4201504 -1.4876373 -0.28781745 -1.4369161 -1.5170151 1.6669965 -0.8708594 0.5046438 -0.775374 -2.3738856 -2.4249265 -0.34839454 1.3049179 -1.0710182 0.5923995 2.3219798 1.4027098 2.303758 0.58458495 0.86647415 -2.9618547 0.05156587 0.24201897 -1.5698061 3.431449 3.823504 -1.1392413 -0.50121784 3.1265025 0.7165657 -2.3978438 1.6937298 3.1538737 -0.17194505 -0.87070864 0.6821413 5.999937 -0.52794087 -1.6644175 -0.3405309 0.024210572 1.8111634 4.5642066 -4.6027503 -1.6643424 2.5154433 -1.4605262 0.69819355 0.34277636 -0.50810546 -3.7564878 1.3589352 0.5966134 0.78053886 3.159042 2.3710442 2.6043315 -1.116333 -2.2583706 -0.034072004 -0.63273793 -2.456086 0.40058774 -1.8009741 4.8684287 1.4335175 -1.2522489 0.40296265 -0.70872265 2.7692907 1.2180742 0.34973627 -1.3646345 -0.88347316 5.1722035 3.735969 -3.4253392 -4.33151 1.0172538 -1.4087598 -2.850045 0.9309651 2.8765419 1.1179092 -0.46400896 0.35171315 2.1989408 2.144612 2.892999 2.5709045 0.88014495 -1.9018683 -0.21038532 0.416438 1.7521466 1.3418394 0.58985597 -1.2050247 -1.2786978 0.2694043 1.4656438 1.8804226 0.24437319 -1.0147668 1.0164335 0.14772329 1.623136 1.2076753 1.3695465 -0.27639383 -0.431134 0.631435 0.68229234 1.4095235 -2.267504 0.45945767 2.7771745 -0.41260755 -0.9052944 0.15777902 -1.4966503 2.3337073 -4.738583 0.033664018 -2.092445 1.478231 -2.2794476 2.0937061 1.1330853 2.5833073 -2.2236536 -1.273242 1.3612752 0.20254663 1.6146687 -0.02996677 -1.529784 -0.9334185 -0.70400393 0.4584458 0.92857695 -0.05893433 1.31347 -1.2786813 -1.6059918 -1.2390927 -1.695188 0.039862514 2.336237 1.1756703 -1.0932195 1.3401618 -0.006549239 -0.42537853 1.1695006 -1.7401596 0.31007487 1.3182213 -0.49997538 -1.9598517 0.15843359 0.37719285 0.9374426 0.6976452 2.347371 0.4409086 1.8448855 -1.9842702 -0.60750514 -0.35040554 -0.30145797 0.34016746 3.283187 1.0846199 -0.011049006 -1.0398928 -0.27787167 -1.0300368 -1.6495055 -0.20983455 0.14224966 0.90642226 3.3933933 -1.064649 -0.094854884 0.99071974 1.5848185 -0.17460525 3.6426952 -1.7498311 2.6077344 -3.1727958 -1.3688891 -4.020735 -1.1354464 -0.3950488 1.6413085 1.4503517	4-hydroxy-D-valine is a D-valine derivative that is D-valine which carries a hydroxy group at position 4. It is a non-proteinogenic amino acid and a D-valine derivative.
53493849	0.096842304 4.9306083 -0.33864814 -4.4183517 -2.547384 -6.6805577 -8.598169 1.5976937 -5.265641 4.9343705 12.196428 -7.2324114 4.7702026 8.567993 6.30218 -4.6178 4.2456923 -0.5382843 -10.707696 4.2539682 -2.7109978 -3.2358425 -0.40872255 -7.5052757 -3.63498 -1.4891593 1.9485642 12.133346 -3.194964 -6.450598 -1.2784394 -0.82181084 2.2652965 3.1339486 4.588639 5.159151 3.3019655 2.159127 2.2805266 -0.16822448 0.33368608 2.8166761 0.12218943 -6.5178266 0.8799997 -1.3985522 5.571221 -5.115428 0.22866565 0.8000772 9.15668 -0.4985547 1.5301403 4.1966224 -1.5969685 -0.22730815 -4.6436534 -3.2335038 -2.518971 -2.298013 -0.025937006 -0.22729558 -1.7442565 4.621413 -0.6332567 2.534103 1.1608711 -0.004375361 2.3876219 -1.3987007 3.926642 1.5844672 -5.8625517 1.2957537 -4.0448737 -3.0656283 -8.710238 9.594542 6.473808 6.7591395 -0.2772779 -3.4938757 0.6372541 2.7320132 -0.12464456 -2.3254168 -3.1218188 -4.8265343 9.260219 -2.7725194 -1.7785889 -5.5386715 3.5968919 1.6501173 0.4046083 -0.6911299 1.8481505 -0.933365 -4.6320677 -0.32828778 0.5824584 -5.0164523 -4.8066897 -2.4883375 0.5863057 4.0669227 0.502182 -6.2539454 4.1822085 1.5456858 -2.825548 -2.2773554 -8.281611 -4.4794035 3.937683 -3.3993886 -0.4668898 3.8138196 2.4776523 6.985448 4.759519 -1.8081722 1.6192775 -1.6693419 8.519513 -10.703684 5.937665 6.2388225 -2.235355 2.5725658 3.0872974 -0.7294586 -8.882012 2.123578 6.397875 2.6663575 -2.7153673 -4.9918804 4.6123343 7.6259737 -1.6820399 0.66833234 -0.94693625 4.8905506 9.990694 -12.436775 -2.5492964 2.1759088 -4.8841224 -1.2306389 4.1817365 -4.1581235 -12.127499 4.291055 1.2536974 -0.6305304 0.3211016 1.7974461 5.120367 -8.254016 -4.497351 2.281798 -0.6212374 -4.1251287 8.547777 -0.47600067 7.4541063 8.268886 -5.3584986 -3.0445395 0.51319396 5.4032683 3.9810004 1.3819624 0.6483076 -3.0266092 6.897989 1.3207601 -5.0936604 -0.05935453 5.405805 -0.9869212 -9.102837 -2.7592015 2.2227783 0.31746277 -9.741021 2.5622497 -2.2425473 -0.73486966 5.4108334 0.19068062 2.732455 -2.0226176 -0.4812251 0.46983612 7.7296114 -2.7825508 1.0969808 1.330788 2.0007374 -4.1057973 0.9760154 3.5037181 -1.03627 -1.3379395 1.3104781 -4.474758 6.546378 0.359971 -2.557787 6.5847135 4.265 -0.8962519 5.6287246 -0.23329526 -0.8091484 1.6789012 -0.06526169 -1.9839168 2.9023674 -3.641111 -7.8323355 -2.3338094 -6.4399824 3.4849343 6.1135488 -0.9539985 0.9791706 -2.051476 2.9477494 10.407974 2.77473 -4.1303205 -2.5559034 -2.496593 -5.0669594 -1.939392 -2.5219285 -4.5944576 -0.5437534 -3.1139135 -2.4555519 -1.1453388 -0.753923 1.1336638 1.4625008 0.0006598234 -6.003234 3.4908826 1.1127663 5.273327 4.718663 -0.65519255 -3.2661579 -1.7904439 4.253919 -2.5535553 -0.7229533 -7.145623 -1.0129515 -5.616425 -7.2731457 2.5980277 -7.0793443 2.165012 0.032386735 2.2865016 1.7751322 2.8809073 0.6423639 -5.151444 2.223396 7.74559 5.343788 -1.4531703 3.3004527 7.8899975 2.5866733 -0.62458616 -11.594181 -0.69159085 -6.5645 6.5927134 4.167587 -1.1841383 3.514513 -0.3760414 5.215167 3.7101946 2.4341388 2.9636614 4.7959733 -1.2142072 2.020998 -4.155098 0.6060116 1.0939585 1.1884505 4.7899423	Nigerapyrone G is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3Z,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite.
145712507	-11.316428 43.48381 25.38605 -1.3155717 5.5338154 -112.80073 11.872123 -2.1112018 69.78087 22.33107 -4.83397 -29.17918 -55.751034 42.26735 30.591915 -17.51891 29.682022 -46.48172 -136.69965 64.93676 -31.75037 -80.115654 -62.038265 -27.959398 -54.192684 14.132363 11.918024 33.506252 9.232241 -30.82283 12.098774 -8.356798 17.633667 48.663204 98.19126 -3.1793654 -28.177624 57.513325 12.2835245 -1.3664207 -65.15554 20.175117 -12.481558 7.253988 -15.723555 1.9308684 -5.9017863 39.391724 -5.353015 117.87521 39.035904 -17.632433 55.29375 5.9587736 85.11715 1.8991671 -22.809525 52.118546 -22.29899 -11.483079 22.120403 -42.268738 1.7751235 31.8265 -31.73437 -3.950268 21.503086 23.261292 -5.509431 -45.02224 3.1829278 26.448395 -50.466652 27.57306 3.0953848 -36.326374 -92.8971 66.4427 -8.6846695 13.055706 -47.25956 -39.88908 -27.99888 14.27969 29.167477 -9.3573475 52.66964 16.207918 42.488937 -21.642366 -4.9321795 -3.9625018 -2.9171975 14.228069 -7.7361712 -31.872643 47.223648 18.054949 1.1046003 -20.231781 52.857018 -3.3093755 -76.65955 -1.9127183 52.182167 26.268316 -1.7887812 9.410336 10.77296 24.289774 -38.492584 37.133278 26.69139 -13.287 83.09038 -52.800915 -27.132465 25.937996 59.551304 44.344353 55.603256 19.379593 -68.329285 -19.973228 33.96181 -112.45421 87.61161 43.14067 -70.02779 43.716476 -1.7397696 19.978666 -63.757484 89.19957 121.07726 28.387247 32.525166 -18.842937 80.32086 75.995094 -49.15319 1.1518325 23.331919 22.22471 125.138016 -38.926086 -44.691853 89.7931 -70.828995 14.973416 53.953022 24.040375 -51.815052 19.354757 -2.8779428 37.97558 102.53345 57.27045 108.94076 -23.14912 -100.80532 6.158877 -46.925568 -1.9518373 33.95411 -13.926323 160.26527 40.259983 -57.028038 -0.9790022 44.498672 61.274097 45.918125 -17.38022 -17.71776 6.3019834 69.30669 65.88565 -15.642778 -8.166149 -62.329895 14.596786 -55.016975 -0.39405555 7.2970257 -21.98813 21.390448 -48.83775 18.39776 -7.7561703 35.26961 30.094162 11.83058 39.836708 4.330993 43.66837 7.8210936 4.675679 10.907885 13.2581415 7.4091454 -7.4076743 31.450613 75.0515 32.723408 -6.592998 -17.841055 3.2407718 -4.151402 47.740795 11.913725 -15.167651 -46.36635 -24.431349 -31.215473 46.31474 -11.524936 2.3216937 27.95968 -37.827835 -14.930655 -10.057202 0.21930419 52.953144 -21.624565 -56.63225 -55.77793 14.92409 29.655563 24.992317 2.317898 14.5723 19.308418 10.270657 -14.545753 7.067598 66.0542 -4.083643 -77.993034 -34.449562 -20.441006 -11.462967 -2.9352205 -11.460346 49.00017 15.356013 7.5744123 -41.8313 -13.0725155 -11.211202 17.361118 18.179827 -37.33366 30.686298 40.34873 49.81985 -1.9215329 -85.10873 -39.38077 21.517015 -42.77287 -36.05349 17.047443 -5.7297325 12.633107 -26.250298 41.023266 28.829199 53.113163 -10.049992 5.757433 5.6865897 4.9604917 2.8158786 88.14114 82.31235 -6.7534876 -39.69232 41.139324 35.581036 7.9743514 -20.421364 9.219069 -0.26483136 56.08728 -50.128906 -34.228313 -25.466665 68.45303 19.567387 22.870335 -30.490015 97.63819 -6.2519794 27.971071 -79.096886 -13.406703 -22.65062 46.19129 21.185574	CID 91859537 is a polysaccharide consisting of alpha-D-Glcp-(1->2)-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which the beta-D-Manp- residue attached to the beta-D-Glcp residue is glycosylated at position 6 by an alpha-D-mannopyranosyl group, which in turn is substituted at positions 3 and 6 by 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl groups.
129626760	4.0891085 7.8842854 3.1036005 -5.5287123 4.850958 -7.3418865 -3.2422323 5.3307343 -3.5474498 3.8583143 9.818626 -7.4640408 2.201671 1.7210898 -0.6758708 -5.991772 -0.6115479 3.9700944 -14.118423 1.8428115 -5.941637 -6.726918 -0.8092422 -8.467542 -6.4170275 5.312475 -1.1029733 10.474484 -6.4407268 -9.842827 -0.5455835 -6.284583 -3.208946 5.886903 8.647529 6.4597573 -2.8117838 15.219337 -0.22671905 6.021695 -4.9495864 -4.6108875 -3.005185 -6.2097645 -12.209891 1.4509392 2.3255136 1.3409966 -0.2294858 3.1914742 10.4766 0.7192862 7.2243924 3.0773551 8.232443 -6.8663216 1.9621038 -2.419251 -4.120014 -5.1685963 -0.35640904 -10.517553 4.323508 11.706148 2.6278143 2.99471 2.410188 -3.2331796 7.2163687 -1.9692872 -0.5256759 2.448666 -8.258869 5.961736 -1.365097 2.0187397 -8.07318 6.056211 2.0165286 5.2895436 -5.215272 -1.9212258 -1.5243143 5.315462 1.1721563 -0.614963 6.431885 6.009695 13.201997 -4.7166414 -0.60562366 4.554902 6.1869183 -1.0441628 -3.039729 2.2138727 7.79838 -1.0725651 7.277332 5.0943804 6.3604364 4.116163 -3.62796 -1.122721 -12.105624 2.1485207 1.6895639 -5.1946163 3.4194465 12.502508 -7.141008 0.18583503 -10.973418 -1.3994242 5.0566626 6.43884 -2.4654639 3.1855907 5.7014055 6.010023 12.603935 0.5521845 -8.455033 -0.5822236 4.4773536 -20.539782 13.350381 14.495033 2.3944852 10.6381445 10.686784 -5.4408474 -7.2690434 6.6992154 9.255603 1.8136493 4.6462674 3.2646856 16.203693 3.6599798 -6.1242833 1.0533153 -1.5503198 4.2454886 14.4962845 -15.314511 -1.045531 13.225318 -9.158261 2.2677584 4.9406 1.7418644 -12.439366 1.2904674 -4.668157 5.1237116 6.334214 12.748905 17.430616 -3.0847704 -11.354729 4.7583213 -8.318842 -8.068022 8.995056 -3.150303 8.322125 10.245888 -7.9527535 8.138105 9.65447 13.128926 0.30060557 2.9313834 -2.5157902 -1.3415698 19.060669 6.530636 -8.372559 -12.252051 1.9647228 2.276839 -6.7513433 -2.7586825 7.243615 3.6762867 -4.6649237 3.450509 2.8293192 6.354521 6.056133 16.109259 0.004619807 -1.8821236 -0.49908337 -1.2312155 2.7932746 6.7270617 1.6437099 1.8362436 -8.993323 -2.4208393 3.6032119 5.006308 4.3164177 -1.498691 1.1093018 0.3935668 2.5500355 5.369345 -5.4237037 -2.4050035 2.1612859 -6.74089 -2.5805168 2.550395 -4.678662 0.86421967 12.557153 -1.4473906 -3.5196173 6.023968 -6.781477 4.372951 -16.39339 -1.2673825 -5.864087 1.023617 -3.438893 3.6725302 5.050883 5.5531745 -5.2581835 -8.4507675 4.258512 1.8337605 13.337972 -1.6401666 -6.9989567 -0.75703067 0.45077485 0.8049103 4.2400246 -4.5634613 5.276216 0.34087077 1.3801084 -0.20649128 -1.6682199 5.541571 4.1587596 3.030908 0.8031345 -0.87583834 1.8039827 -1.0477408 5.3497753 -7.0513425 -4.821233 -4.7527585 5.1761546 -5.9201374 -0.40242234 -6.772409 10.940748 -0.047995582 0.21594931 -4.837656 7.2051363 -4.309696 -4.3831916 -1.3689265 6.5099077 1.7911266 6.711821 11.420546 -2.898625 -7.5352507 5.911138 -2.780548 -1.3313192 -2.792408 -5.241149 -0.36362794 8.808504 2.7820618 4.690182 -5.1613817 4.850225 1.6485494 11.47022 4.1247416 8.418232 -4.5196624 6.97087 -9.589006 -1.8466315 4.001068 4.686851 7.084713	1-hexanoyl-2-heptanoyl-sn-glycero-3-phosphocholine is a 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine in which the acyl group at position 2 is specified as heptanoyl. It is a phosphatidylcholine 13:0 and a 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine. It derives from a heptanoic acid and a hexanoic acid.
638278	-0.45647913 3.7972598 -1.1010796 -4.486298 1.6066396 -8.893273 -5.338727 3.2632613 -4.3512964 2.4425936 8.376586 -7.070529 4.0221486 6.586022 5.6123924 -1.0533564 3.4325383 1.192495 -9.19107 4.5824265 -3.58973 -4.651034 1.402146 -8.178488 1.3392751 -1.1309617 1.9337914 8.096523 -3.3849692 -2.9665372 -1.3917993 -2.2954793 2.8109126 2.827633 1.1509032 3.8318787 3.8501232 1.8427464 0.69748616 0.3483249 -1.8779492 1.6743313 1.4653533 -5.0362206 -0.34264186 -1.3474954 6.5687118 -2.9142005 -0.70630133 4.216789 6.523357 1.7620888 0.6753119 2.6059642 -2.7306113 0.29474443 -6.010283 -3.2619047 -1.405143 -0.21287662 -2.709058 -0.27640814 -0.9498783 0.73189676 -1.1079109 1.023782 0.13913861 0.53620696 -0.9618609 1.677058 3.1376019 1.2855978 -1.7426469 1.3569959 -3.1064253 -3.8191662 -6.977792 7.2077703 7.274607 6.778833 1.8216665 -3.8426588 0.06004992 -0.25259632 -0.44880188 -2.0658803 -1.7991154 -2.658347 7.1801057 -2.6603317 -0.5632166 -6.439955 0.43026802 1.4122262 0.6961684 -0.4132377 1.630144 -0.57818943 -8.380181 0.1622346 0.34466162 -4.5615315 -5.9514294 -2.2804859 4.134153 1.8819005 -1.0655062 -4.599989 2.6262968 -1.1073147 -2.8815863 -3.345887 -3.9977973 -2.425436 6.1508284 -3.4389865 2.7679121 1.246481 1.1790888 6.2483673 2.5382411 -1.5083063 -3.2823157 -2.7930114 7.6011324 -6.065228 3.2657857 6.446288 -1.8744597 1.0085027 2.815121 -0.06402777 -7.525443 -0.9935328 6.0721827 4.0640516 -2.3311417 -5.4078145 3.2143676 5.4021206 -0.7959249 0.35039032 -0.6796822 3.607821 9.053736 -8.463672 -1.8968586 1.1941571 -5.056245 0.85612273 7.1600075 -3.9507065 -10.813541 2.593773 -1.8812087 1.5025194 2.6978836 0.22631809 0.38847703 -7.339037 -1.9842112 -0.15187445 0.057525903 -2.5619211 6.9186187 -1.8979082 9.27835 4.610411 -2.9827871 -4.9161167 -1.0656927 2.1256676 5.789274 -0.19829217 2.045918 -1.7675543 4.565188 -0.72100204 -4.802816 1.8503984 6.677769 -2.5216997 -8.477632 -2.6299603 3.2970002 -0.9633222 -7.0079913 0.67181724 -2.5817962 1.4882214 6.577703 -0.8733124 0.9752919 -0.8179927 -5.056134 0.3880201 6.3759212 -1.4461937 -0.35217535 -0.9761604 1.0238659 -8.021248 1.9551371 2.424428 -0.5042765 -1.5344026 0.55912876 -2.9630094 6.948362 1.5662634 -1.067781 6.131149 2.4329453 -0.79682064 4.637205 0.64443976 -2.149476 0.83483315 -0.37040836 -3.8491883 1.8331276 -4.998738 -7.590736 -1.6941429 -6.2101126 1.5007536 4.2665834 -0.80841374 0.21744436 -2.489063 3.5610106 9.151471 1.5701035 -2.3913922 -3.6254776 -0.43987072 -3.244001 0.19527549 -0.47695038 -2.9309082 -0.099302344 -3.1864367 -2.1093895 0.1184025 0.8383358 -1.505834 0.59983635 0.23308899 -3.3634725 3.2765117 1.8716226 6.460783 1.0792787 0.43836412 -3.9848216 -1.3887293 3.355358 -3.994743 -0.0048879236 -5.583758 -0.26167253 -4.755795 -6.0541925 1.849552 -7.0755925 -0.12144933 1.1042615 1.2789173 1.1782758 3.3045502 2.1707702 -2.2925227 0.17998655 8.717291 5.411576 -2.638086 3.3216584 6.1426463 1.4175298 -0.081785426 -7.6068115 -4.400337 -3.6193109 5.618241 3.2518559 -3.0693233 4.305689 -0.60831314 4.7762713 1.9314423 1.2294055 1.2300678 4.011448 -0.9951115 1.0783764 -3.7750907 3.2787614 -1.7233046 2.328024 3.5328388	Isoliquiritigenin is a member of the class of chalcones that is trans-chalcone hydroxylated at C-2', -4 and -4'. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor, a biological pigment, a NMDA receptor antagonist, a GABA modulator and a metabolite. It derives from a trans-chalcone. It is a conjugate acid of an isoliquiritigenin(1-).
44140628	-1.2879236 8.640384 -7.870328 -3.966582 -0.7270016 -10.897592 -12.052662 2.3400955 3.749152 -4.310457 12.488821 -12.843621 -0.9308951 15.537799 5.2704086 1.7063435 11.150834 3.1097429 -19.214384 8.135179 -7.6473565 -10.139862 -0.29201925 -6.983829 1.9342592 -1.3363435 -3.4999425 16.042425 -1.0969261 -6.993305 -1.6910961 -8.691665 11.264435 12.189397 1.0207072 10.141838 2.693861 3.5795293 1.6399579 -3.3104422 -6.1265316 -1.2205511 4.4358206 -14.781721 1.022644 -6.195724 12.02553 -10.263021 1.021016 5.8193536 9.412372 -0.9056714 10.503138 9.124848 -0.58228934 8.255905 -11.617334 -5.052278 -6.275777 -2.5937045 0.10682669 -0.18637484 -4.5159345 6.6275587 -2.0697012 -0.7151091 6.4326887 9.576645 -3.977661 9.290619 5.563718 1.2463686 2.1993198 -2.7048707 -0.61822295 -7.398569 -5.492114 15.63128 20.914013 16.060087 3.9348748 -8.852214 -0.2936468 3.6834788 0.9992572 -5.346929 -2.892792 -1.39443 20.011305 -6.8919625 -0.99968654 -6.9475594 -2.2143824 2.6930552 -1.9095982 8.281139 -0.8925776 3.2812278 -10.490624 1.4936152 2.1556435 -11.985461 -15.242903 -1.9019002 6.0705914 2.4696279 -1.2854596 -7.117571 0.016080737 3.4497437 -5.975158 -5.977944 -1.8239665 -2.992288 10.304527 -3.4891095 0.84982485 -0.9432477 3.1430988 10.106637 5.985995 -6.011408 -10.622333 -4.279538 12.23261 -9.887808 12.712768 6.256562 -3.508744 5.8796844 4.4752383 -2.619484 -17.248472 6.08223 18.89774 10.748257 1.3760648 -0.9383882 7.2745876 13.760309 -1.9637672 -3.9645998 -2.7621858 2.9504673 9.55386 -11.997911 -8.968834 6.978556 -9.398718 -2.943452 9.99392 -4.5819592 -19.422117 1.6372156 -0.5023196 0.7548605 12.653386 -1.5387366 -5.8417993 -8.728491 -1.9615592 0.5130801 -10.996527 -6.2194467 5.73189 -9.778355 21.654652 7.0187545 -9.762628 -8.066321 -4.2262273 2.6615841 14.354076 -6.1170444 3.2726607 -4.978717 3.37656 -0.706896 -4.856123 8.710086 4.6224284 1.1011333 -13.751324 -8.207776 7.3400364 -1.3977263 -13.187387 10.5871105 -0.683573 2.4957814 12.57997 1.0534644 3.0679882 -0.22558679 -10.450051 -3.1519203 8.972464 -8.00593 -3.2876246 -2.871136 4.7036676 -15.578904 5.3843575 5.6575823 0.98379856 3.9681954 -0.82392234 -6.4160028 7.0456357 1.8378912 -6.286641 11.658252 5.3457155 -1.040679 8.176396 -1.3055161 -3.1333828 -0.5274811 -5.4595866 0.1834776 10.610264 -16.20892 -9.493066 -1.6412629 -7.199889 -5.877358 10.006037 -14.857125 5.5116935 -9.089511 10.956727 13.823734 9.158008 -2.1273136 -3.1895823 2.4106174 1.6830903 2.6037421 -3.0610948 0.6021114 -1.8942146 -15.025306 -10.92955 6.615407 -3.3919902 -5.3745136 11.638912 4.6773686 -8.112638 -2.555881 7.085553 11.790613 5.7744684 -3.572161 -9.3959 -2.6463995 8.166127 -4.1984277 4.47489 -10.991553 0.9583895 -5.8079033 -6.8480577 6.893548 -14.4270525 -3.62852 -1.1389469 0.5490359 3.8534484 5.8710537 8.730132 -8.9871645 1.5143642 21.51215 17.130205 -8.788675 4.849562 9.723269 -5.9622784 -4.5335546 -21.823795 -11.493238 -9.115343 10.59575 7.47522 -4.5842056 1.0554694 -1.3971379 9.349215 -1.6331263 1.6816105 4.831314 11.39563 -7.5400624 8.481815 -6.064883 7.63312 0.23034257 0.7025244 7.7500405	6-carboxy-2',4,7,7'-tetrachlorofluorescein succinimiyl ester is a fluorescein compound having chlorine substituents in the 2'-, 4-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.
644345	-2.2277381 6.329316 -0.4127118 -11.734212 -4.246975 -13.678508 1.117455 4.0076337 -5.789435 1.6190546 5.473019 -10.13133 0.43009624 -3.886537 -1.9752792 -6.876052 1.4366229 -2.265421 -11.461837 6.8111053 -10.058411 -9.173886 -2.938069 -9.435462 -6.075381 0.61511004 8.477061 7.402008 -5.3768263 -10.479869 -0.1541924 -6.1418433 0.18119904 11.119897 5.843063 9.903737 -1.0285681 6.993616 0.6053621 14.103253 -3.0920048 1.6121731 -2.8355403 -1.2002193 -13.823413 0.17172357 1.5593659 3.8646042 -4.025859 10.214313 9.445524 4.894446 2.2505372 7.9236646 8.006123 0.09633781 5.741585 3.1294117 0.16813266 -3.811089 1.6674888 -7.145329 10.135762 6.7056694 -10.627305 7.02232 9.603766 5.098697 2.8841796 -0.879059 2.5192382 9.560283 -11.701971 -0.13214315 -5.9495215 -1.9090647 -9.326548 -0.647611 2.2570171 10.002996 -12.74409 -8.212275 -5.0877094 9.94857 8.2917 -7.6814246 -2.0512266 6.6424537 8.474126 0.42215484 -2.2590244 1.4574951 -1.1100606 9.025051 -1.5841793 3.3748326 1.9736952 -1.5570288 -6.2619104 1.0979362 4.1025023 0.79658234 -6.8490205 -8.102155 -1.64755 -4.990032 -8.950601 0.20728967 -1.4220793 9.111391 -10.14946 -6.4418497 -10.64338 1.938483 1.0104797 -3.5623314 2.739401 10.197876 2.3502357 9.045773 4.303064 -0.35137808 -5.35494 -2.99958 5.8377504 -10.573045 15.885858 15.198136 -3.5075512 3.2719069 13.256764 2.170676 -10.542121 9.268933 7.9634714 -4.2148056 -3.9373925 -1.3970745 20.953506 0.4641298 -2.838226 -5.051231 1.2559984 10.117852 12.736488 -16.98486 -2.9744189 6.733522 -7.641378 -1.4957949 1.5662951 -2.286969 -9.460817 4.8009634 0.77376616 -1.197386 10.005654 5.509351 12.390511 -4.92295 -15.933044 2.064168 -3.9152603 -8.919964 2.3541248 -9.66825 15.730515 6.041944 -8.069873 1.2874572 -2.5498137 9.920212 4.6824713 3.5219517 -2.2205355 -4.1424484 17.657377 15.163639 -13.416707 -17.176523 7.9458094 -3.8089585 -7.792882 7.447986 7.905795 4.5496545 -6.307567 2.8671372 6.2596345 8.754473 12.302786 10.807552 5.1159916 -6.8343987 -2.27363 1.1832583 8.255533 5.0490327 3.9108613 -2.614912 -8.592562 -3.3731916 2.9405382 9.361548 -2.7085207 -2.7318594 8.359823 5.5755606 7.904664 6.253373 3.3057642 0.7647777 1.7437788 -3.5537715 5.514604 3.2716477 -9.97933 -2.5613184 6.8969355 1.3888264 -0.56466913 7.8409796 -8.060515 6.158456 -11.86301 2.776922 -3.6203227 7.5132594 -10.501112 8.071439 0.8542175 2.7021432 -11.479688 -4.7538853 5.329597 3.5892286 6.18175 -0.7751905 -5.205261 -0.12703657 4.2420154 2.8304048 -0.37401623 -2.6804082 4.47993 -5.6907163 -2.1191485 -0.5858778 -8.399409 2.3021274 12.036378 4.011645 -1.8076513 5.799267 -4.389693 -1.3762665 12.088018 -2.5874858 3.170112 -0.62868696 2.8472512 -10.199604 -2.4809346 -0.44181463 -0.08178785 3.4036717 5.0811334 4.3504076 9.248344 -6.813631 -3.1510634 -0.010452606 4.806033 7.696398 9.0526 -1.0062202 -2.543313 1.0971555 -3.885003 -1.7485512 -10.576657 4.726825 1.9845374 4.494082 9.343981 -0.32707563 0.56456786 2.0413742 6.4270687 -2.219795 15.916904 -3.6120741 8.583454 -7.6583242 -4.442911 -11.130186 -0.67289966 -0.74198854 9.164621 4.221044	Ac-Asp-Glu-Val-Asp-H is a tetrapeptide consisting of two L-aspartic acid residues, an L-glutamyl residue and an L-valine residue with an acetyl group at the N-terminal and with the C-terminal carboxy group reduced to an aldehyde. It is an inhibitor of caspase-3/7. It has a role as a protease inhibitor.
444809	-1.0309232 2.6921773 1.719173 0.36252296 -0.9585231 -7.7057657 1.5805773 -0.31838784 4.3007584 1.8010013 -0.4694271 -2.7213676 -3.2375696 2.9676425 2.119471 -1.2828517 1.8578116 -3.2714598 -9.715512 5.091469 -2.856846 -5.427159 -4.6903567 -2.2396986 -4.2710614 1.5196732 0.26117063 1.93997 1.1450009 -2.837804 0.19850259 -0.4566367 1.9913946 4.200657 7.301045 -0.3087238 -1.55405 3.1998892 1.5824238 0.24921605 -5.1307516 1.0163845 -0.62118065 0.6894769 -1.7502629 0.62087196 0.41589516 2.7662723 -0.8649302 7.786276 2.6427503 -1.1075709 3.2474113 0.16581038 5.5822377 0.30692852 -1.8458108 2.8613753 -1.0759721 -0.82001024 1.4866893 -2.8174508 0.71274585 2.242588 -2.7652895 0.20832092 1.1074864 1.8566055 -1.1016264 -3.763874 0.20756648 2.833583 -3.3985603 1.1219298 0.3900653 -2.2311532 -5.7505713 4.5864844 -1.2657552 0.55175644 -2.3216634 -3.0240176 -2.1078699 1.5734334 1.6130693 -0.5204538 4.2172155 0.3156904 2.5155194 -1.1480706 -0.16620523 -0.7352996 -0.33209145 0.72834194 0.15542983 -1.4386103 3.5303295 1.2915001 -0.21251161 -1.4613497 3.6005554 0.07108378 -5.070384 0.06438703 3.7299705 1.2904646 0.90962344 2.0525615 0.59948003 1.3111212 -2.0337317 2.5939724 2.1685674 -1.3850183 4.9055357 -3.717185 -1.4625945 1.510374 4.0436144 3.3639667 3.0607498 0.8874553 -5.1744103 -0.78897095 1.1353213 -7.027233 5.230708 3.3282874 -4.4490237 3.1615615 0.5648209 1.1885533 -4.734222 5.0730658 8.425136 1.2325522 2.8152533 -1.6252527 6.214593 4.641665 -3.180361 1.2108363 2.4994013 1.5850708 8.796353 -2.3118443 -4.40052 6.307273 -5.0572524 1.3930907 3.9774446 1.0680083 -4.5339894 1.7197334 -0.48835194 2.281835 7.2650204 3.6909451 6.603298 -2.3348012 -5.976496 0.28037667 -3.0759418 -0.093604274 1.8198673 -1.964854 11.430212 2.8252773 -3.218964 0.26453114 2.565265 3.7327719 3.0377593 -0.94923145 -1.044521 1.062842 4.7386937 4.252991 -0.541782 0.32320553 -3.9494789 0.3131733 -3.440955 0.15030785 0.5329982 -1.6563517 1.6639649 -3.2802143 0.6932155 -0.46929306 3.5847194 2.8156452 0.4029438 2.1077814 0.1536653 3.6694572 1.2682756 0.7010259 1.1858698 0.7633582 1.2007692 -0.33080298 3.0500388 5.0854473 1.994454 -0.66433096 -1.2586493 -0.41054985 -0.21026418 3.439713 1.3913057 0.09113748 -2.7757967 -1.0706646 -0.7731584 2.9702659 -1.2043257 1.5225173 2.372907 -2.0829008 -0.095767565 -1.7812147 0.26634097 3.6345947 -2.1393094 -4.0233016 -4.2562904 0.18764976 1.8959206 1.2608876 0.744481 0.9617549 1.1450168 1.7292243 -0.9498164 -0.18538442 4.0647254 0.6894262 -4.4253187 -1.8945758 -1.6557188 -2.4934654 -1.6169956 0.06439875 3.018631 0.9944588 0.56532604 -2.7906685 -1.8680465 -1.1742333 1.7836607 1.4657903 -1.461257 3.1427867 3.606276 4.1471004 -0.23490942 -6.048919 -3.2980447 1.0054 -3.6504114 -1.9533175 0.68887675 0.33707485 0.49086845 -1.7541898 3.7911577 1.0827056 4.057022 -0.19992669 -0.81634057 0.90901643 0.7500639 0.11166012 6.0443554 5.419272 0.3229009 -2.0907063 2.1953425 1.4639875 0.94950867 -1.4226637 -0.16544074 -0.33960155 4.4326406 -3.8659637 -3.2323015 -1.5694294 4.4659905 1.8450006 1.7802938 -2.4998076 6.712838 -0.84109366 1.7172973 -5.4290233 -0.4182446 -1.1999005 3.3800929 1.7684858	1-thio-beta-D-glucopyranose is a thiosugar that is beta-D-glucopyranose in which the hydroxy group at position 1 is replaced by a sulfanyl group It is a thiol, a monosaccharide derivative and a thiosugar. It derives from a beta-D-glucose.
9844182	-1.0358332 4.487856 -3.9384894 -1.6794835 2.2489269 -4.371372 -8.485909 3.1545074 -3.8485382 3.8277407 4.901642 -6.3666544 1.552261 7.2657585 2.303274 -2.6108882 5.4552283 1.7595102 -11.396904 3.855997 -2.8577375 -3.0812557 -2.7621272 -7.695397 -0.2599532 1.6019094 -1.8372164 7.7433143 -0.5915392 -7.1379523 2.2668009 -0.54358333 1.0130036 5.9494433 2.8819838 1.3366774 2.372873 7.450059 -0.676098 -4.335241 -3.400051 0.123495944 4.446115 -7.295009 -2.9220629 -3.8276968 5.7757 -5.138445 -0.8832903 1.4002181 6.589779 -1.3967841 5.012821 3.625169 -4.2718287 0.80620176 -1.3012115 -3.7288218 -3.0757904 -2.024197 -2.0693803 -0.44413152 -0.8731137 7.654576 -0.32750842 1.3566091 0.3636935 -2.2949946 -1.7421644 3.1393576 -2.056363 0.98571724 -1.7898942 2.1136146 -2.968889 0.029364169 -0.59349513 6.281067 9.784922 7.121232 2.65622 -1.7403377 -0.071238086 3.4033782 -0.86162883 -3.3251238 4.4380584 -1.2071381 10.169096 -2.1504588 -2.0199249 -6.4162536 -2.843122 -2.0123587 0.8858628 1.6672276 -0.02487982 -0.38949946 -3.9875562 2.6686757 -0.23966742 -5.0754232 -3.8849394 -0.76322895 1.0309345 6.5892167 1.5155143 -4.0756903 -0.78771436 5.013263 -5.2965007 -1.0778879 -3.3362658 -5.688765 7.130489 -3.4522216 1.68307 3.8745291 0.14092323 7.6126237 3.88906 -2.1278343 -4.5968738 0.67512846 8.016576 -9.463282 7.0130525 6.3099985 0.7646601 4.718843 6.8705797 -2.2359455 -9.770274 1.9558604 9.510137 3.8081477 -1.0882081 -3.5187788 2.449014 3.1882968 -4.0079584 2.1580205 3.2607996 1.4898467 5.191963 -8.160204 -3.9582627 2.207665 -8.754516 1.7758001 5.566364 -6.628368 -8.373392 4.2031374 -1.6557472 -1.6418393 2.8087726 1.3186486 1.5388663 -5.095137 0.19772719 -1.2997725 -4.679397 -2.1718462 3.139715 -2.8328373 11.493616 5.181747 -1.760926 -1.3324902 -0.59621614 0.22409114 7.583193 -1.953084 3.7180085 -6.3799973 5.1869493 -1.3838223 -10.953831 0.0050686263 6.2307105 0.91387385 -5.711041 -2.872918 6.4494023 1.4280847 -8.525654 4.2890205 -0.7966051 1.5813854 10.77998 -1.3163034 -3.1611521 -1.4607329 -1.4560602 -4.2917757 3.2970102 0.40239102 1.5573388 1.5074726 4.9227967 -6.6082683 1.7244034 -0.18760382 2.4530218 0.17536755 -0.07869198 -1.2266035 4.2170405 2.1654942 -2.690241 9.218843 4.361443 -1.6491339 7.746603 2.8855634 -3.2455509 5.3009086 -0.597764 -0.94204736 4.417765 -9.159019 -6.9401298 -3.2907126 -6.238639 -0.337417 4.169087 -2.7786443 3.3699877 -0.6950355 2.6293917 10.209089 1.8739437 -2.8879035 -1.3969114 3.4611783 -3.6905804 2.5589466 -0.47473532 -1.8334763 1.6199782 -5.533945 -4.1651773 2.7054355 -3.2534223 -2.6349251 5.0103073 1.3200034 -7.292029 1.9575423 3.5026522 4.694525 7.4249344 1.8580822 -4.8128376 -0.33725652 4.941318 -6.162266 1.5896763 -7.4230103 -2.19142 -1.1223289 -4.246025 2.4229784 -5.089657 -1.8312503 1.0925056 -0.46480143 3.2579865 2.6432538 2.5802684 -2.8260088 0.78757286 11.490256 14.051961 -5.316034 0.14954555 9.015354 -1.1084784 -3.2558155 -12.000914 -9.149333 -8.204223 6.78403 2.3166676 -1.7129686 2.2007685 -2.9191728 5.4546413 1.6069164 3.3335204 2.577666 10.984455 -1.075017 1.8914919 -9.749709 3.4708726 3.484644 5.5693316 6.1218023	Escitalopram hydrobromide is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide resulting from the reaction of equimolar amounts of escitalopram and hydrogen bromide. It has a role as a serotonin uptake inhibitor and an antidepressant. It is an enantiomer of a (R)-citalopram hydrobromide.
138453914	-1.061192 4.5976596 -0.27679315 0.020743538 -2.1207786 -11.752282 -1.7247736 -0.36301646 7.9894676 5.149659 0.10852949 -3.8768783 -6.3375397 9.457354 2.53341 0.78610563 6.344067 -4.1856728 -17.906729 8.288595 -4.475951 -11.821338 -9.0125065 -2.9467971 -7.5832267 1.526773 -0.005652897 7.646747 1.8612461 -4.433985 3.3798664 -1.8580284 2.0393455 6.0545883 13.549523 -1.448484 -3.3559334 6.96458 -2.1079652 -1.910684 -9.18093 4.4821234 0.44119558 -0.07949418 -1.1885877 -4.1515517 1.2910155 2.4874258 -0.80932295 13.854809 5.8455 -5.055563 7.49158 -0.39027482 9.291974 1.364932 -4.1213546 6.2015343 -3.2433684 0.44426292 2.7922695 -4.3866158 -1.4314914 7.8636856 -3.8286514 -1.6323249 4.3895173 5.837075 1.5233186 -6.4278765 -2.3363087 3.4886487 -6.781449 2.588786 2.259662 -5.1792545 -11.981689 10.575437 0.9246096 2.9772205 -6.778771 -3.889629 -0.4148091 2.8978722 2.417084 -3.7465367 7.0229554 -1.9421048 8.652806 -4.877941 -0.7646403 -0.38710415 -1.0970298 1.1847339 -4.3382497 -1.3504819 4.2011395 2.3891087 0.9379012 -4.509198 6.157505 -4.019987 -10.424166 -0.95858884 9.258693 4.5196657 -1.8637408 -2.3618553 -0.9972306 4.4799247 -5.689639 2.7515006 3.6173592 -2.1764717 11.541208 -7.680507 -2.1986587 3.4922512 8.420093 4.508879 5.0789356 2.4204075 -8.002259 -3.009491 6.0432906 -15.056373 12.669054 5.5119886 -9.166685 6.7331343 1.0423791 3.0564163 -9.31368 9.129867 15.7787895 3.4776971 6.116931 -0.6395691 8.4286785 10.569251 -4.264398 0.5616407 0.7825891 2.8472507 10.980559 -2.7940676 -5.006809 10.17227 -10.083495 0.89170665 4.5677285 1.927019 -8.728536 2.3263898 0.20731509 1.7682911 13.219736 5.2482896 10.914751 -4.808024 -12.955109 1.0138924 -5.2950273 -0.7565554 1.4621794 -2.0800858 18.431744 6.5375113 -7.7297096 -2.0238957 4.994326 7.822432 5.0403175 -0.15694419 -4.140898 -0.6462163 6.2819242 8.470333 -1.3204406 1.9830494 -6.871743 2.4002423 -8.350568 -0.98917955 1.5644661 -3.8686585 2.432288 -4.8838477 3.0126941 -0.69737834 5.033334 3.9366283 1.6640929 3.6530108 1.3096076 4.483603 1.9683753 0.960664 1.4060322 3.0962152 1.8517835 -0.70939356 4.312637 10.517575 5.2611566 1.2461698 -1.3489529 -0.9339684 0.025141504 5.1851354 3.1135437 -2.0853744 -4.018922 -3.7760167 -3.031654 6.877261 1.2142775 -0.68828416 0.03146316 -4.61851 -0.6482551 -5.015566 -1.1846925 5.0645876 -2.5916605 -7.8821316 -6.7439094 1.2337611 2.5777469 0.6203881 2.074829 0.99242973 4.1530313 1.9317151 -1.5013626 1.5640732 6.0072365 0.851321 -7.8240933 -4.739169 -4.046323 -4.586297 -2.9518776 0.6724692 4.881999 0.35720584 1.640176 -2.6081767 -1.9456599 -5.565027 4.730237 2.4287627 -4.0859833 5.1998096 3.5227017 6.3672366 2.5551515 -10.400839 -4.108649 2.7500765 -6.825335 -3.1027865 -1.3686002 -0.74380565 -2.7105603 -2.7835283 3.3741436 0.7910673 6.70363 0.9635392 0.16799526 -2.037348 0.5641866 0.34619373 10.94421 5.504018 -0.36497843 -3.870721 1.5410936 2.0370302 -3.941312 -4.1822324 0.48913863 3.25953 4.355526 -8.503079 -6.5284467 -4.002846 9.122068 2.7276156 0.39639944 -5.60418 13.371387 -0.94895756 1.1417675 -11.72057 -0.46624327 -4.201193 2.9321983 4.770537	Nepetaside is a terpene glycoside that is beta-D-glucopyranose in which the hydrogen of the hydroxy group at position 1R is replaced by a (4R,4aR,6R,7R,7aS)-4,7-dimethyl-1-oxooctahydrocyclopenta[c]pyran-6-yl group. It is a plant metabolite isolated from Nepeta cataria. It has a role as a plant metabolite. It is a terpene glycoside, an iridoid monoterpenoid, a beta-D-glucoside and an organic heterobicyclic compound.
52952437	3.183297 4.346173 -3.467413 -1.2651529 -5.495908 -5.044909 -5.712087 0.41734558 3.987607 8.190675 9.077195 -7.1704774 -2.2097244 12.125301 4.8556046 -3.2822516 12.652285 -1.6640611 -12.390003 2.4218118 -1.9395223 -15.239532 -6.576824 2.5481212 -5.837839 -0.03185518 -1.4140774 13.009578 -0.11727651 -8.317991 0.35962093 -1.2775546 -1.5494425 6.543025 8.239158 1.7359285 -1.1605008 5.201895 -2.5461814 -2.5041862 -2.4110546 6.448082 11.958094 -8.541149 -3.5920463 -3.9488437 0.14490615 0.06360997 -0.17525783 4.9443417 7.629424 -6.0331903 6.6691537 2.7625167 1.6406437 7.8875327 -2.8631825 2.3173587 -2.5101998 -1.7821991 9.38075 -5.117902 -4.134348 9.524603 -5.139544 -2.441436 6.2160335 6.255271 1.5486646 -1.9489425 -5.9752254 1.0292603 -9.864571 -0.06721224 4.1970167 -3.9063065 -2.2906299 10.451644 4.336673 7.3846555 -1.9591094 -2.3477356 -0.31575698 8.631207 1.7327499 -5.8097606 2.6548705 -5.1516047 10.334576 -3.9433575 2.8409898 -0.9606374 -2.0311089 0.34706676 -2.011829 5.478936 2.9432693 4.8533263 -6.3587317 -5.829898 -1.4672291 -11.051912 -6.9451137 -0.015127614 7.014655 5.6636353 -2.91506 -12.155403 -3.0761454 8.45492 -9.347305 2.5171301 -0.3166241 -2.2049673 7.6640773 -2.7649763 0.9431974 -2.946386 5.4400196 8.190103 3.1998055 1.14064 -3.4724789 -2.515958 9.536027 -12.738183 10.696414 2.9161763 -2.297708 9.481204 3.8701031 1.3202355 -7.0489326 2.4183822 10.420478 5.748523 3.0646384 4.197255 8.011158 10.435125 -3.8051038 -1.6419481 -1.909308 4.1331944 4.8144913 -6.898485 -7.346052 3.0622282 -4.474133 -3.676706 -2.2758818 -3.9816022 -10.858509 1.799516 2.656636 -1.7350773 5.09342 3.9644973 6.6713996 -5.723967 -3.9646306 3.9754114 -3.4650874 -5.336422 -6.5714917 0.52634245 11.19106 4.906731 -12.680822 -5.3873816 3.20523 9.154799 0.9592672 2.0783226 -1.953851 -5.126822 -0.6295532 6.1512566 -2.198277 2.4580894 -1.6831084 4.377052 -10.486425 -3.081556 2.897068 -0.21496415 -12.378186 6.0487266 2.8186939 1.91847 7.8193464 3.8836548 2.4492319 -4.165325 5.1945076 -1.2968411 10.207266 -0.20604745 0.16257831 3.2658477 -0.73452336 -2.900679 2.2913303 9.469009 0.6177811 4.6389976 7.8129153 -2.0638855 5.3902826 4.899745 -0.6583067 2.8243122 -3.271621 -8.642802 3.7715285 0.580963 -1.6349666 -0.9725407 -0.020690324 2.306181 5.028505 -7.4234548 -5.308827 -0.63345003 -1.3070003 -7.4735055 0.4392365 2.4492993 3.4835174 3.7576256 1.9500942 5.8785043 3.411237 -6.2490335 0.72490823 2.7943075 4.951801 -2.1904767 -3.387279 -11.395734 -4.3848467 2.4928703 -6.839295 2.8494353 -6.4902844 -5.1604285 0.48608807 4.561946 -6.0586944 -6.9374785 2.7417948 2.858566 -4.5157213 -0.8094359 -0.710075 6.893017 4.7013135 -1.8922479 2.863741 -1.4879512 -6.300837 -0.5847062 -6.072371 2.5453162 -5.072001 -4.4586506 1.1846892 -0.67177737 3.1753588 -2.7056153 3.2803042 -3.1153393 -2.4294305 11.371234 7.0878253 -1.7548105 -0.23797302 5.175723 -0.63103884 -5.436567 -12.011952 -4.157321 -0.4565318 4.3374 1.819708 -4.1010633 -8.784092 2.3322923 8.898119 3.9244072 5.4408555 -0.0050511276 14.314214 3.5597067 -4.3057475 -11.834858 5.0984025 -3.0220098 0.5815368 7.96328	Beta-nimolactone is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a gamma-lactone, an acetate ester, a cyclic terpene ketone, an enone, a limonoid and an organic heterotetracyclic compound.
135926578	3.7621486 14.684296 0.33778143 0.26010004 2.9906108 -19.163258 -2.1224158 8.970269 12.670269 5.108635 6.6042314 -9.850499 -6.614248 15.699073 3.2865586 -4.3230457 4.987899 -2.2071846 -26.375048 10.615772 -12.363103 -14.766823 -14.620865 -4.578391 -12.156851 1.3602467 -2.4736862 10.374395 -0.5179946 -8.743056 1.3416405 -0.2685212 3.9744098 8.944638 18.47264 2.2047734 0.44503084 8.923003 -0.6058795 -4.393273 -8.912959 4.0415235 -1.9542146 -5.2321925 -7.8419805 0.29646114 4.726005 1.2041479 0.49312556 6.8118505 14.230411 -5.3538423 8.672794 5.445213 11.509173 -3.1091883 -1.8382018 -2.0116713 -9.523806 -4.704381 2.9199874 -4.225181 3.369793 6.587917 -5.226911 -0.2910011 4.1684155 6.3224707 2.7630553 -3.2173576 1.48584 4.0919924 -13.035416 2.3378437 0.27186453 -1.458096 -14.92164 12.244512 4.526302 6.016612 -6.1978054 -10.0395155 0.3182443 4.381985 -0.3034083 -1.4412374 11.219815 4.2263756 9.2427435 -8.951534 -3.2056928 -1.7064185 2.2780774 -0.38585648 -7.681882 0.54731315 8.9886 -0.5834983 3.0232813 -2.0615284 5.362918 0.6929261 -13.341816 -0.54054004 7.183702 -0.5295106 3.3256905 -2.515234 2.1694937 10.686679 -11.590879 -2.2400393 -1.675521 -2.563534 17.622236 -3.2667813 -1.2329266 -0.742869 13.989151 7.8102083 13.491086 -1.0974813 -20.83995 -2.696121 10.117169 -17.361795 21.774504 9.056107 -5.001796 13.020248 5.0430045 2.9002292 -15.616278 13.292885 24.604067 3.9723442 11.07404 0.33767635 15.062978 16.618217 0.45156485 -5.4147043 1.1987058 9.404238 19.62268 -5.4785905 -4.40539 20.393694 -15.170132 0.57770604 12.036629 3.7998407 -21.425428 -1.4611571 -2.430563 3.5361023 17.709023 11.19086 12.833777 -8.962677 -9.442267 1.6524597 -17.577158 -4.3186545 4.9503107 -10.859492 25.380945 7.6951365 -10.6780405 -2.954061 6.19177 6.810358 10.196356 -7.3673882 -0.04273565 -3.2871082 12.3741665 5.447552 7.004184 4.237768 -5.430233 1.4557574 -6.0383244 -4.305726 7.2028103 -5.671397 0.3638387 -3.4789712 2.31639 -5.1815953 11.1285095 6.8377805 2.3962045 0.39619806 -5.988154 4.978151 1.3244363 -4.8726645 -4.1149244 0.27286497 -2.2653286 -7.873571 8.018088 13.688202 7.5728617 6.353945 0.50901407 -5.1178627 7.1747036 9.385379 3.7990007 1.8968341 -3.739459 5.550801 -2.6338196 8.399919 3.1720943 4.4786577 3.2304287 -3.841828 -3.2290874 -14.041383 -4.47106 3.8934836 -7.2030606 -11.708861 -4.903964 -6.1474 3.721538 -4.935041 -1.2511339 6.60979 2.126276 -0.056926653 -2.5346062 -0.1208737 13.075994 -2.6377447 -3.3312304 -5.62346 1.2321002 -7.3940516 -5.6367364 -2.8420656 8.619795 -0.6426969 3.3895822 -3.4711673 0.4246713 -3.9961762 7.596322 5.008159 1.586524 3.2337468 2.603156 10.02915 0.6769768 -16.01902 -4.523981 -0.7951904 -5.064069 -3.9660873 -2.0136855 1.7653997 1.0564994 -4.1136613 2.9597979 2.0965538 4.6279197 -0.1465569 1.7645408 5.1575956 5.781186 -3.4975743 16.124025 6.5961003 4.2223463 -9.864283 1.3825175 3.161338 2.2223115 -8.793792 -4.267463 1.4641197 7.1870117 -11.090891 -3.8701706 -7.5001726 7.167032 -2.643209 3.080536 -3.3798058 14.956142 -5.5586047 2.7170787 -10.864265 -4.52421 0.5835104 1.0050428 6.19872	GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose. It is a conjugate base of a GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose.
134160295	-2.238202 15.620802 9.804664 1.8488581 4.6967187 -40.44422 2.6623774 -0.78715634 25.148556 7.578228 -1.8283149 -10.898042 -18.192919 16.37941 11.294258 -5.8052716 9.967239 -15.700649 -50.582058 23.32925 -11.606557 -28.724842 -23.395891 -11.769279 -21.240202 7.2789073 2.6881661 13.015535 2.623178 -13.039924 2.9190674 -1.8646525 6.3533087 18.55462 36.073593 -1.3890821 -10.732769 21.582655 4.444763 -0.78821576 -23.55374 6.992532 -3.2081575 5.257904 -6.2565956 -0.22759938 -0.6534525 10.923861 -1.1510665 40.510056 13.933946 -6.9535956 19.027199 1.9517174 31.447037 0.7067239 -7.00987 17.007109 -7.7846546 -2.7848566 6.0834436 -16.030003 -0.46727353 14.026762 -10.540525 -2.3345025 6.012395 8.46521 -2.4355552 -16.735699 1.6032547 8.84703 -16.84497 11.360913 2.5579634 -11.150431 -32.483295 22.96087 -5.2093525 4.456329 -17.21813 -12.642048 -8.688519 5.223416 8.776789 -2.8673615 17.90927 6.120839 13.56219 -8.857158 -2.6188273 -0.44807702 0.46367258 4.604801 -2.856429 -12.228179 16.70755 4.6812906 1.7807355 -6.7202134 17.228867 0.19351362 -25.692928 0.5408136 18.493477 10.234576 2.0897214 2.679664 3.6507428 9.579346 -12.455587 12.632466 8.447859 -5.2325115 28.53655 -18.357042 -10.265533 7.4528484 23.58755 14.417131 20.478855 7.161618 -24.219992 -8.216145 11.722606 -42.139946 32.043465 14.56653 -24.481684 15.8825655 -0.30142492 6.177296 -21.117918 31.566608 43.21656 10.548457 12.493015 -4.271421 26.418198 27.356077 -15.946212 0.58703214 8.195885 8.367261 45.1105 -12.078475 -15.60169 32.088352 -25.551466 5.463855 19.431858 8.265333 -18.024385 6.208286 -2.7268429 14.5542145 33.140755 20.313326 38.489414 -8.964876 -36.65716 3.0883186 -16.264668 -1.9981719 12.5349045 -5.058363 57.240562 15.94291 -18.448036 0.30225462 15.69169 20.79533 15.233261 -6.5405946 -5.7367253 3.0718653 25.735907 21.919182 -5.230574 -2.3046753 -21.289486 5.6477685 -19.705196 -1.1418577 4.872468 -6.632416 6.66017 -19.149935 5.8323154 -3.332833 13.447281 10.580012 3.3893237 12.8158655 2.0499063 15.802417 0.6188631 1.1605611 5.174803 3.6395652 0.9245985 -3.26342 10.859363 26.366411 11.256584 -3.5007067 -7.08049 -0.27300432 -2.3573844 15.966244 3.7561216 -6.1486206 -16.966164 -8.9081955 -11.192407 18.310225 -4.0760736 0.90994596 10.1324 -14.686701 -5.8039227 -4.2483993 0.26310363 18.198376 -9.475023 -19.897465 -20.574028 2.6682045 10.884345 7.5945277 2.0572538 5.3282266 7.3746386 2.984187 -5.3078537 3.030046 25.694775 -0.95090574 -26.809875 -12.3911495 -7.0566154 -5.837006 -1.0210207 -3.5196092 17.930834 4.7548957 4.6113305 -16.855658 -4.242539 -3.944208 5.7505584 6.8250613 -12.210403 10.690076 14.452876 19.495253 0.06103131 -32.278038 -16.146639 6.882179 -14.758674 -11.507725 4.09665 -2.8055034 5.0423193 -9.709706 15.989522 8.363172 18.445751 -1.468049 1.5483505 2.1686099 3.70198 0.82587886 32.01337 29.402248 -0.5221481 -14.472194 14.184937 11.10588 4.019593 -9.564569 1.3315139 0.2292751 19.467512 -16.568325 -11.703319 -10.483629 24.394854 7.1295114 8.617336 -9.501032 35.10446 -2.056544 10.972066 -26.203796 -5.0595107 -7.605315 14.874116 7.5578814	Alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is a hexasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, a mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
1285941	0.59040964 10.413341 -6.1169405 -4.8270526 -1.8839701 -7.906267 -10.33738 7.7560735 -1.4739122 4.03968 12.22024 -13.2418785 2.8938546 15.070062 4.7654595 -4.631444 4.7297974 1.3546818 -13.975348 6.070984 -6.238814 -5.304025 -1.0967122 -7.8697605 -0.75807613 -1.8129909 -1.669112 9.940909 -5.490648 -9.377803 -1.9529562 -1.4121406 5.362255 7.1499815 0.94206953 10.457214 2.692224 4.7007914 0.83183676 1.1453807 -1.8173989 2.8031576 2.4909606 -8.403073 -1.8081478 -0.32680458 12.531181 -6.140129 -0.9451143 2.6965806 10.912499 -1.9103326 3.457903 8.152979 -1.1728588 -2.3793473 -4.815486 -8.897579 -5.932297 0.23784524 -0.00270994 -0.9865799 -2.655633 -0.39670944 -3.1689045 3.739825 1.574054 5.7098308 -1.7476205 2.7328703 4.9155865 -1.2352034 -2.0912998 -1.7585864 -3.4973254 -4.838455 -8.09192 9.155743 15.659636 9.735459 2.4364178 -8.409396 3.06829 3.133448 -0.8322835 -2.4792404 -0.2044475 -0.82022196 9.910599 -5.8530345 -4.246068 -5.4190383 0.6040332 0.7663259 -1.2273932 3.7226224 3.8432732 -1.7480109 -7.383005 1.6842623 -4.63778 -8.47591 -8.955471 -1.4792584 3.7880878 0.9325384 1.5242041 -7.6172023 3.9798362 2.797597 -6.4350834 -2.084366 -5.2242165 -5.293403 7.8685236 -3.949718 1.6868337 0.35186833 2.5265818 9.886229 5.251799 -1.8334864 -7.0387573 -7.2519574 11.3729925 -8.986521 10.373942 6.595575 -0.9825822 5.1770687 5.2672615 -0.8102384 -12.677124 1.9709889 10.153748 5.145706 0.58536154 -6.5025787 6.5730305 11.788346 -1.0948542 -2.9116108 -3.1694176 5.87038 15.010459 -8.286153 -4.1281557 8.319495 -7.746532 -0.11926387 10.017923 -7.3365517 -17.578327 0.60054094 -1.3345809 -2.1544356 5.8519454 2.5119426 -0.8736315 -8.457444 -1.9281511 -0.12209451 -9.050605 -2.102091 9.52102 -6.1864214 13.445043 8.516865 -6.5919704 -5.7562914 1.2717513 0.4187375 10.292178 -3.8054018 4.3561854 -3.1812732 10.321172 3.7284062 -3.6372547 5.128758 8.604581 -1.4334168 -8.853378 -4.4151587 2.2143047 0.028795406 -12.360463 7.0501595 -1.0261956 -0.48772046 10.666494 0.3628441 -1.051979 -2.6935477 -10.26765 -3.7288096 2.79852 -4.116167 -1.4485623 -1.4247882 -1.5054462 -12.388515 1.2654867 5.230541 -0.15178388 3.067166 2.637359 -8.283408 10.264303 4.7589254 -2.652422 12.474483 4.5567384 6.023633 6.8476605 0.09930748 -0.7754277 6.029896 -1.6144915 -4.558381 2.5667958 -11.719867 -11.803036 -4.8887124 -9.8101015 -1.1198696 14.386385 -8.194911 3.9970913 -9.194614 4.787116 16.901707 4.389785 -5.0097666 -3.074635 -1.042104 -4.842053 2.5050232 2.3047564 -1.4107764 2.4845333 -12.04791 -9.570516 1.2731396 -1.8202105 -5.372282 10.2736635 2.5505042 -8.921617 3.6935694 3.7394748 11.664305 9.650307 -2.7642295 -8.165571 -1.7446946 7.003683 -5.4780297 0.85852957 -14.094041 1.577302 -5.2787046 -7.4794383 6.1115 -12.8851 -0.3794644 -0.568382 1.9598849 0.67223716 6.6153584 3.9682302 -1.517237 3.8190846 13.463448 13.666851 -8.232006 7.3826747 7.7084627 1.2754714 -2.170765 -13.989308 -8.501992 -7.234152 10.445817 6.2905226 -5.024369 2.904027 0.39049047 7.1186533 1.4482951 3.6740174 2.1386368 9.349165 -7.189553 5.1849866 -5.86683 2.0446513 1.8312727 1.4429648 5.8642597	C646 is a pyrazolone that is 5-methyl-4-methylene-2-(p-carboxyphenyl)-2,4-dihydro-3H-pyrazol-3-one in which the exocyclic carbon of the methylene group is attached to a 5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl group by a single bond. C646 is a potent, cell permeable and selective competitive inhibitor of p300 and CBP (p300/CBP) histone acetyltransferases. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor, an apoptosis inducer and a radiosensitizing agent. It is a member of furans, a biaryl, a pyrazolone, a member of benzoic acids and a C-nitro compound.
443173	-0.5350749 1.4413791 -0.9651502 -3.80457 -2.8988044 -3.4011934 0.0056435615 1.9142992 -2.1399975 3.7290053 0.61765873 -3.696197 0.7383676 0.10567716 -0.33068195 -2.2300336 2.4047546 -1.5982193 -4.0779185 0.990957 -2.2931356 -4.3555956 -2.4653788 -4.7955394 -2.0009465 -0.07239424 2.4287186 5.857822 -1.3407526 -2.9942553 -1.1836405 -2.0545373 -0.48910144 2.1670294 2.1544578 2.4947672 -1.2448921 3.9825804 0.45935905 3.7157514 -0.08340451 0.43838432 0.5327306 -1.1797175 -3.782332 -0.26259896 -0.49442512 0.8997515 -0.6009975 3.794726 3.1565394 0.35990626 2.1366124 3.3656833 3.1566818 0.17850809 0.5729302 0.14528182 0.7840375 -1.5818163 0.34564596 -3.615256 1.8790908 4.558885 -2.5466862 2.7991512 2.7029305 -0.78585386 2.9227486 0.9253341 2.342842 3.7051477 -4.4824862 0.5424811 -1.7051852 -1.2212052 -4.0727425 1.4274095 1.4795411 1.6507866 -4.8869214 -1.4472437 -1.0631279 2.8404076 3.2766612 -2.665795 0.6635462 0.9754219 3.7584944 0.40566266 -0.9181298 2.23881 1.1339897 2.9997625 -1.0416316 0.7244236 1.1609598 -1.25925 -0.6492915 -0.70534784 2.726137 -0.7960365 -3.6157308 -3.5525029 -2.7411423 0.13844585 -3.5207083 0.11683309 0.93472993 2.7259214 -1.5040486 -1.1838747 -4.9005013 0.7999703 -0.9794719 -1.5835828 0.91629833 2.4038177 1.5564239 3.787106 1.2442243 1.2733295 -0.4568697 -0.87678736 -0.17483649 -3.5511713 3.6896057 4.6457305 -1.4200623 0.99543405 4.172422 -0.073109835 -5.286741 2.7740455 3.173305 -0.76019806 -1.593047 1.2353952 9.522536 0.57580316 -3.380475 -1.0840684 -1.3190904 4.9437447 4.543972 -8.830835 -0.22503252 1.6088845 -3.8437033 1.6888021 -1.5036399 -0.9015004 -6.382149 2.8155782 2.204245 -0.3743682 3.6196043 4.803226 4.9878774 -1.4193017 -5.971309 2.0643795 0.07987659 -5.261987 -0.92946386 -2.1268537 3.5233736 3.554035 -2.9611812 1.9881114 -0.29748756 3.6792378 1.0192657 1.9118478 -1.2409728 -1.4057783 6.8429604 4.785388 -2.9158852 -4.7635746 3.237402 -1.1962819 -3.4355829 0.90677893 3.8185728 1.3159282 -5.491001 1.4319208 2.336739 2.8464372 3.9098153 5.6433 1.1415747 -2.084554 -1.2635937 -0.022728965 3.821888 2.0195055 1.7390385 0.4106029 -3.7843347 -1.0245457 1.8173314 3.173553 -1.3678119 -2.4037843 1.8803515 0.12994748 2.6954806 1.9682193 0.41113484 1.1938363 -0.020197056 -2.9190867 2.243493 -0.3341934 -2.591583 -1.7134466 4.526864 0.38783395 -0.65231204 5.769093 -3.1959367 3.471333 -6.827659 2.2917547 -1.6686893 4.0138235 -3.386222 3.1355636 0.927814 0.8739524 -2.2424538 -3.6818988 2.453646 1.3123736 2.4560127 -0.98052216 -2.4448292 -2.1348796 0.76501065 2.0292804 0.57287157 -2.1756153 0.9010789 -1.4215782 -1.0632453 -0.46367687 -2.8903863 0.2501242 3.0089793 1.5645698 -1.1919128 1.2885537 -0.44077235 -0.73781693 3.7196984 -1.9964181 0.11494009 -0.5761022 0.2473454 -4.3919735 0.17764893 -2.1246672 -0.56020427 2.896921 1.7493021 -0.13605276 2.3954477 -2.5926085 -3.4132328 -0.111655705 2.2154193 3.200283 1.7994175 0.0034075528 -2.1120832 -0.23221841 -0.14360502 -1.7018607 -6.539286 2.3360217 -0.30871817 -0.2710545 1.7434971 -1.5821685 -0.16471878 -0.6575208 3.4403634 0.34852925 5.5511794 0.22436652 2.807392 -1.5341709 -1.3622022 -5.4510612 1.4897773 0.41310707 2.9434817 3.1720822	(3S)-3-isopropenyl-6-oxoheptanoic acid is an optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3S)-configuration. It derives from a (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate acid of a (3S)-3-isopropenyl-6-oxoheptanoate. It is an enantiomer of a (3R)-3-isopropenyl-6-oxoheptanoic acid.
91849671	-4.818535 6.1187115 -1.3425186 0.6264171 -0.08911806 -22.408274 0.32998857 1.2933758 10.349119 5.449493 4.1766167 -6.39162 -7.534042 7.169687 8.804353 -4.8367796 4.0822964 -7.1783333 -23.073341 13.019315 -9.06956 -15.462784 -7.69533 -7.001038 -6.117848 -1.5239424 2.6281393 8.488548 -4.552675 -3.9515321 0.05020252 -2.2048333 2.6689506 12.103685 11.035255 5.081037 -5.017494 10.201186 -0.109911166 -1.1131718 -7.817297 5.8253746 2.0960066 2.1837943 -4.846195 -2.1487432 3.7773938 1.6484151 -3.7552054 20.009933 7.6695347 0.4985522 12.780263 6.2885885 9.978444 4.436456 -8.666662 8.724392 -4.0097237 -4.4136753 6.2845554 -8.113956 -0.6337692 5.89345 -10.559709 2.1050122 6.3276057 5.09146 1.566626 -2.5143406 3.7579284 0.842041 -7.529607 1.7145896 -1.9401017 -9.033375 -17.942019 13.509229 6.2416472 8.513442 -5.126891 -7.8816204 -3.6422348 3.7800918 4.79365 -4.518256 0.06296594 3.8983297 10.420331 -2.312483 -0.5219657 -0.35731065 -4.1311564 6.2192917 -1.634334 -3.5001256 12.663329 -1.8444492 -2.8050282 -0.8999246 3.1339176 -1.2505052 -15.248708 0.36679095 8.558957 1.9139897 -5.131697 -2.1254478 2.0147083 3.0658436 -13.032749 4.6431513 2.415971 -2.8431628 11.707923 -6.4230213 -1.7399329 6.206547 6.3183837 13.571555 9.91821 3.025199 -11.494777 -9.725909 9.737377 -14.182594 17.652899 5.51768 -9.800634 8.033141 2.7029312 3.2794669 -11.061912 15.990479 17.00891 4.349086 7.544398 -5.19053 15.069023 13.2396755 -9.327438 -1.5362244 0.5985751 3.045643 23.086908 -8.753853 -8.535009 14.109075 -9.370058 0.31986657 9.616888 -2.1020575 -5.3759685 0.418862 0.9457028 5.101444 17.655256 6.0678425 15.54189 -3.043159 -15.250753 1.0757709 -9.794668 3.0723364 4.7872057 -3.9850547 25.145947 5.431654 -14.24981 -3.0047534 10.469144 11.004802 10.598814 -1.1881684 -3.5056045 1.5788544 15.571267 15.761515 -2.8224459 -1.9440248 -7.1686096 5.897847 -11.458985 0.60115415 2.7370107 0.5308865 0.47346136 -3.520125 5.9506383 0.41771924 7.302 7.0993614 6.773664 7.997408 -0.60313094 1.3918957 7.833206 0.48748365 0.61530054 0.7039569 -4.3954096 -9.3539715 8.388879 14.893761 4.2629776 2.3483841 0.13840395 1.0632867 2.9614558 10.467003 -1.4835327 -1.732582 -6.5404787 -4.011054 -0.414299 6.3906827 -2.6790535 -3.5181892 2.6246855 -5.7490983 -4.9133835 -0.50171554 -6.806241 10.095701 -4.3935533 -10.285772 -6.2764974 8.106878 4.6318226 5.4515033 1.9854108 8.8636 2.5543544 2.0612574 -2.0738313 0.53025097 9.845623 -0.1901265 -15.33221 -6.3152 -1.948251 -2.3281665 -2.0099993 -0.35115 4.6218014 0.049125552 6.0095234 -7.3451247 -4.744044 -3.6180973 3.5420246 6.06218 -4.168209 5.3223276 -0.2742079 4.656378 2.4443226 -13.775311 -2.5218725 2.7904365 -3.755015 -7.765774 2.6398854 -1.3651122 -1.5108247 -7.1534624 5.171383 6.966216 6.652473 0.927228 2.448773 -1.9638107 0.30931497 9.215057 15.531837 8.306398 -1.0036111 -5.809262 8.586295 3.0872767 -6.3214774 -2.0420408 1.7805486 6.8472824 14.724122 -12.492715 -0.43861935 -2.8849194 14.227154 4.110314 10.016816 -10.343453 18.150997 -3.5651388 2.0166917 -15.26374 -1.573107 -5.149335 11.261213 5.111665	Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc4S is an oligosaccharide sulfate that is 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc in which the hydroxy group at position 4 of the 2-acetamido-beta-D-galactopyranose moiety has been converted into the corresponding hydrogen sulfate derivative. It is a member of acetamides, an amino disaccharide, an enol, a monocarboxylic acid and an oligosaccharide sulfate. It derives from a Delta(4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S.
24796785	-0.6394922 1.1455367 -0.51887786 -3.9016554 1.5246179 -5.4905357 -0.8278987 3.277915 -2.2506845 2.1038358 3.802521 -6.704123 -1.2024361 -0.28657112 1.0254314 -3.532477 -2.2053568 -0.12249071 -6.3271766 1.3475841 -6.720649 -2.9860544 -1.1558344 -7.1381216 -1.3217977 2.8216121 1.2267257 5.2366834 -4.652866 -2.844818 -0.08365235 -2.1711726 -1.583124 5.6973186 4.0273414 4.6640325 -3.1781151 6.838543 -2.4624434 2.7671926 -0.897769 -4.512796 0.20582984 0.2975136 -7.204646 -0.7238301 1.0770274 0.7534494 -0.62593246 6.3602777 3.0952861 3.2119522 4.135937 3.6718361 1.6183807 -1.5342581 0.18256322 0.74386245 -0.5524521 -3.3829591 0.38999385 -5.2907033 2.5682962 5.305462 -0.2403622 0.60265243 1.5090582 1.1792598 1.0196455 -0.97179216 0.51434076 -0.40191656 -3.4103267 2.029008 -1.9418422 -1.8580376 -2.780145 4.573505 3.117056 3.6627166 -2.8172984 -1.2369716 -1.6085579 4.893077 1.591227 -1.7171917 -0.40164784 1.743895 7.9373827 -2.6353416 0.2801212 1.7720108 0.46085972 0.51957273 0.41575274 0.68765664 2.5316727 -0.59284395 0.7405039 5.1395683 -0.12940916 2.7644453 -4.058875 1.1009877 -2.1602092 1.8511512 -1.9522369 0.7128322 1.8425429 4.8653197 -7.180041 1.5592912 -3.401777 -1.6543205 0.76174283 -1.0165048 0.3396278 3.202863 1.0918715 8.553542 6.518667 2.6963456 -4.273987 -1.7272909 2.343534 -6.510627 5.926765 4.394994 -0.21056591 3.5233054 7.417819 -3.9390705 -2.4938195 3.7249289 2.6770585 -2.5972676 3.0404372 0.3276273 7.679875 0.68175477 -5.0553384 -0.70675635 0.16672102 2.6930635 7.0204525 -7.446862 -4.3702426 5.931729 -4.422471 -0.43701082 2.5757813 -2.8950336 -1.8329883 1.7810409 -2.4633548 0.1749871 3.284492 3.4946399 6.8530126 -0.8483976 -3.9738715 0.53579 -4.5834846 -2.9109955 3.7500858 -0.50179535 3.8875737 3.9997375 -3.8682091 1.1432369 2.0709252 5.0660377 0.26940745 0.71401536 -1.696346 -0.9976381 7.566118 5.6213946 -7.8726573 -8.220017 1.1256577 2.775159 -2.4837132 1.7944163 4.1599255 4.126832 -0.31032664 1.2416154 3.2561326 5.429864 2.9793959 7.258 0.07123329 0.1430732 -0.39888883 -1.1711354 2.5607831 3.754974 2.103512 0.16090183 -3.6328337 -3.3300693 3.9500368 4.9923935 0.23105972 -2.3158214 0.97213703 0.9385452 1.2719477 2.2801354 -2.7864478 -0.9221971 0.4638731 -3.5713193 0.58363754 0.45366055 -2.9656837 -0.9858515 1.6230977 -1.96344 -2.9044542 1.6567919 -4.1643248 2.5331488 -7.870785 -1.050036 -2.0568938 2.5439131 -2.5499306 4.7779536 -0.6162994 3.1742208 -3.8146658 -1.3103722 1.471589 0.17293993 5.5857673 0.59774745 -2.8065243 -0.15165776 -1.2354636 -0.49635503 1.4388467 -0.9072771 1.2062291 2.5485604 3.254741 -2.829426 -3.1682594 1.920092 3.2110696 0.8204862 0.5026699 1.9521254 -1.9295471 -2.0003843 3.136296 -3.5116405 -2.6221051 -0.9748858 1.4358046 -3.0608077 0.2470318 0.1968038 2.5018044 -0.88535154 1.37083 -0.8942048 3.6912255 -0.002873443 -1.3147593 -3.4925187 0.15351284 3.4641712 3.55503 3.5064263 -0.51920223 -1.6353464 4.7044888 -2.9787412 -5.013995 -0.605428 -1.8084443 1.2903962 8.098914 -0.4581043 1.4738808 0.13693231 5.653591 2.905679 7.226076 -0.4999084 4.6902523 -1.915236 -0.4953036 -5.6279116 1.2089455 -0.02450316 3.483024 2.8280096	(9-methyldecyl)sulfamic acid is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (9-methyldecyl) group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (9-methyldecyl)sulfamate.
70698385	2.0497963 9.325897 -2.2801394 -5.0759807 3.8351872 -7.3467627 -7.5639257 4.5904145 -5.952868 5.43556 5.2494197 -5.320519 -1.0292114 5.396749 1.5398262 -0.7671491 4.2699003 0.114093214 -10.802769 5.9970503 -7.3847904 -4.217722 -4.6524134 -9.993272 -1.9365869 2.3625937 0.9832699 11.061684 -2.0728319 -5.0198054 -0.68743044 -1.1597179 2.221475 5.8405924 3.4101002 3.3383613 1.8754634 6.7788105 -2.850158 1.7188969 -7.491096 2.209472 4.4973936 -1.4600973 -5.0494866 -3.6128597 6.879943 -2.3210437 -3.059938 6.4128 7.1228333 -0.48452976 4.3451285 1.1085088 0.12248704 -1.9184186 -1.1659809 -2.6388247 -4.7727265 -2.0302117 0.55070764 -0.8216928 1.4651809 5.351985 -1.1032459 1.3240342 0.2600193 -0.17444341 -0.27313614 1.1104348 -1.254768 5.7267623 -3.2369735 2.8208938 -0.78142524 -2.069825 -6.3564825 8.007423 5.8130913 6.0692506 -1.8388312 -5.804611 0.5870144 2.0335264 -0.51408225 -5.0881715 2.9956832 -2.4997742 12.535542 -2.7466934 -1.0383842 -5.7035966 -1.5854639 2.89113 -2.0064046 0.47193298 0.437851 -3.0119872 -4.8754864 0.40996182 0.040997155 -2.5790668 -7.1418896 -3.176387 6.769828 1.9685074 -1.4692868 -6.328288 0.5876886 7.2374134 -6.5273232 -4.103289 -3.4736607 -1.541193 9.343548 -7.5127587 3.8111768 1.9422445 1.4003073 7.777515 2.710925 -0.7496098 -7.8368444 -1.3182414 8.480089 -12.076302 8.800712 7.080468 -1.3729357 5.2473555 8.260785 -0.05693271 -9.680145 6.937138 8.202864 3.7002344 -1.5477532 -3.745189 5.318907 7.0115843 -3.1895883 -0.10189063 1.1200892 5.676795 10.686663 -7.379661 -3.8830855 8.6604805 -11.310463 4.199273 9.730661 -2.19875 -8.077596 2.1770225 -2.3101568 0.5171081 8.679668 3.2091236 5.32392 -9.156518 -7.1786723 -2.6333988 -7.2734118 -4.100236 3.371438 -4.1615067 13.165795 4.7914095 -6.7922063 -3.4476395 -0.79519993 -0.4589699 6.6749725 -1.9537479 2.2047343 -5.0477753 6.92028 3.7601638 -8.617213 -2.1908252 7.3549767 0.8331232 -7.3285303 -1.2260114 5.513666 2.4975235 -3.1743054 -1.3669372 -0.7705959 1.051472 9.0650215 0.7392513 0.23062356 -3.1263533 -6.288987 -0.17990774 3.900553 2.5153322 0.46287206 1.2844287 -0.50462705 -9.185428 2.8763494 6.1679993 4.1220417 1.7890824 0.2432632 -0.4916156 4.4484305 6.452027 -1.3704401 4.663924 -0.13183144 -3.3226993 4.153841 4.513468 -3.9106987 0.33083117 -0.61272323 -2.8220193 4.951952 -6.237189 -6.9805374 -0.8029412 -8.286658 -1.8882458 2.2824974 -1.4176726 0.24251078 -1.10754 1.0849317 6.7131495 1.2898225 -1.6458733 -2.6171165 2.7853966 0.7151828 1.2444317 0.9089858 -2.0772412 0.13630667 -3.5374882 -3.2008047 1.9787161 -0.9216925 -3.7847164 3.9897964 0.63727754 -4.4525247 2.2504106 5.3000574 6.5952373 3.8158672 0.05794462 -4.7731714 2.3404408 6.23845 -8.6774645 -0.26321036 -5.3430696 -2.8489468 -3.7099183 -5.1882324 0.42247403 -4.0709887 -3.122347 -0.40777552 1.2711903 3.2981465 3.1682708 -0.8128962 -0.77991706 3.0415556 5.8007584 13.53881 -3.1086416 0.8311068 -0.08466032 -0.42638704 0.2653983 -7.975423 -10.47899 -4.215534 4.472755 5.0284767 -6.984866 1.6748409 -2.514314 7.199789 -0.98457915 2.1118376 -0.76846313 10.933567 -1.1979675 3.65784 -9.95853 3.2763433 -0.07196009 0.9894028 8.189553	N-[2-(2-aminoethoxy)ethyl]-4-(2-hydroxy-4-phenylcyclohexyl)benzamide is a member of the class of benzamides in which benzamide is substituted on nitrogen by a 2-(2-aminoethoxy)ethyl group and at the para-position by a 2-hydroxy-4-phenylcyclohexyl group. It is an ether and a member of benzamides. It derives from a benzamide.
53262313	8.540403 10.458187 4.215217 -27.871029 7.2582345 -17.318806 -8.607871 21.769953 -22.587317 11.961733 18.175182 -39.935608 2.6208296 -9.412092 -8.906052 -12.792474 -11.708849 19.52948 -33.013535 -2.9235754 -24.81529 -14.624118 -1.860532 -52.955406 -10.96146 35.649883 1.9743161 34.736137 -21.641745 -17.778023 6.698472 -18.447618 -4.2662625 23.096413 26.078903 21.105646 -26.2694 53.514633 -14.04326 27.931198 -10.007076 -37.79427 -2.6899967 -7.102204 -37.364166 -4.946946 -11.930892 12.239942 -1.827592 27.989212 25.72355 13.086678 20.154274 20.82858 19.257038 -28.563282 8.195432 -3.3090954 4.0038733 -11.761996 -9.92098 -44.81482 3.9989545 52.043 26.327372 0.09031928 -2.646417 -2.671608 10.601814 -11.016455 -4.025381 -7.0955606 -16.536839 23.652279 -6.9156766 0.67659354 -2.249025 23.96429 4.0967927 6.2529497 -29.267109 -5.82545 2.835312 28.182922 9.89268 -5.208804 16.302736 10.034474 50.89482 -22.071812 10.864349 25.095613 22.045975 -7.0604043 3.0441194 -0.47545812 1.2492208 0.5148879 18.411942 31.65483 21.687046 19.869995 -20.238493 -3.6723776 -31.280659 21.835552 3.949765 9.131338 13.179709 37.98573 -18.206497 21.407425 -31.354975 -4.554132 7.3990226 -7.164894 -3.6155887 15.755645 25.64235 38.37829 43.778603 19.61832 -31.159403 -0.68458605 12.808075 -55.606323 27.199907 41.706482 3.3009348 19.12456 47.30073 -28.401947 -15.384767 15.176008 23.932484 -11.978195 19.765533 14.391231 50.99346 -9.104712 -30.154257 5.5257764 2.3795385 19.556234 40.964245 -56.544796 -20.534302 39.425507 -28.597094 5.3248367 9.9198675 -2.31313 -25.571241 12.8021965 -19.538101 13.594979 23.4321 39.417625 53.225403 1.0248173 -35.45682 8.326715 -22.348635 -31.284286 26.097363 7.2675734 21.710197 37.150055 -15.645204 27.396141 12.056635 35.10624 -8.034273 3.3429027 -11.875735 -6.6022806 51.096508 22.683228 -53.283424 -56.04486 6.0513034 6.524065 -17.03025 6.225492 29.920635 18.704018 -6.548556 2.2343485 25.212034 39.546745 8.390919 48.19696 -14.1339035 -5.5427065 -2.5928612 6.246635 -0.13320148 28.351862 22.08464 6.3235974 -26.376385 -1.1200969 14.485184 13.20695 8.854429 -34.700947 3.4158792 1.3435769 0.2394404 1.1118815 -13.716871 -6.729886 19.063643 -35.61776 -0.5830238 -3.6694894 -30.223515 -4.5993443 32.98872 -17.128946 -13.014041 17.536024 -19.48451 16.259415 -71.88395 6.993582 -21.176369 1.1957698 -28.383072 34.767403 -0.37649173 7.7258577 -23.704096 -15.825046 4.7720137 0.14325415 42.202423 3.1605234 -14.607877 5.890916 -7.678812 -14.099643 13.708281 -8.921524 13.0679455 15.244941 9.006376 -13.516198 -17.153334 25.82426 22.236235 -4.857039 -5.3302636 13.086559 3.224063 -9.613721 20.850965 -30.486563 -28.424889 -12.449008 3.2880948 -20.723658 -1.9952745 -14.89734 20.47995 0.7265297 3.0040786 -29.00584 29.6271 -12.301048 -21.674984 -19.42623 0.36205825 7.531419 5.347176 39.243954 -15.600764 -17.98038 27.937363 -19.936703 -23.20194 -7.669419 -13.754057 -8.802331 35.47329 13.610784 2.931009 -0.302012 25.117199 22.191992 29.969202 8.888571 23.780685 -3.2185066 9.118636 -32.609306 22.571283 -4.5239315 16.152948 22.408674	(2R)-2-[(1R)-1-hydroxy-19-{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl}nonadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.
102571804	4.251699 9.37295 -0.99491066 -4.9070864 -2.2452922 -9.074203 -6.313663 3.2823856 -4.084042 6.3623137 5.6770887 -5.3082604 -1.0824281 4.8938274 0.6167973 -2.117579 4.5268874 2.533192 -12.438154 4.522971 -5.4705715 -7.713104 -5.7707877 -8.185604 -7.224808 7.3543515 3.6956372 12.237044 -1.8149061 -6.0901146 0.040811867 -6.5560045 -1.8399776 7.753032 14.360035 3.8268466 -1.0103489 8.733393 -4.324448 2.0276437 -1.2612239 -4.9859385 2.5518942 0.39441097 -9.283754 -1.4262555 -0.82213926 2.2496462 -1.4052057 5.830277 7.097256 0.45981586 8.684123 3.7526498 4.48296 -3.1072385 0.72392285 1.3891271 -0.43658465 -4.318114 2.9017134 -9.344794 0.27119341 12.02225 0.7487688 -2.889506 4.1742783 1.0857234 3.7297418 -8.553598 2.112749 3.5125642 -5.350864 1.795146 -0.45169783 1.8427975 -5.7674565 7.4654665 2.1315594 2.4665694 -6.8468966 -1.911116 3.4693408 7.3495455 1.843472 -4.546048 1.6162148 -0.08684042 9.420903 -5.8998876 1.0843241 2.5267632 5.1529055 -2.4276505 -3.8116791 2.1639905 -1.9696411 -0.6545768 -0.2977735 -0.46846765 4.804446 -0.75389665 -6.6809072 -4.5170093 -0.09742567 5.458914 -3.5879247 0.7124703 1.5224788 6.509343 -6.0484524 -1.3511088 -6.964272 -1.9978302 3.2917066 -2.0904202 -5.572942 4.7147036 7.366349 7.908766 9.672583 2.368065 -2.3069842 1.3735703 6.3970037 -15.910788 9.96551 10.769583 -8.002497 6.08846 8.185966 -3.2083364 -5.6926045 2.748509 9.4072 -3.5266564 3.2174206 2.5571969 11.072742 2.7181463 -0.3616546 -0.70331556 2.7149863 8.062321 7.838252 -9.614632 -2.543858 8.862043 -8.094621 -0.024010472 0.59355134 -1.6200358 -10.664389 2.2986984 -0.84992826 0.16803023 4.2882776 8.98967 11.152606 -3.6986003 -12.950813 3.9600997 -1.3106456 -6.8538055 3.0793338 -1.2921726 7.253417 7.9549932 -5.5190983 4.0240474 -1.6607423 7.6764064 -0.5343631 0.7931106 -1.6696892 -0.361284 9.286778 6.220342 -4.628068 -4.6482725 0.9819441 2.040912 -8.399338 0.70196104 6.29889 2.5730555 -3.3458645 -2.8346474 5.862876 7.6774926 5.5279202 9.391977 -1.4071226 -2.270084 0.7758666 6.0466294 5.637049 4.266429 5.137969 2.175663 0.2061477 1.4748714 2.7007751 3.7959635 5.219257 -4.082565 1.0531256 -5.569866 2.447461 -1.4737118 1.3223168 -0.18354434 1.3317325 -9.538269 1.1179979 -0.3056564 -0.71127874 -5.0563498 3.7563875 -4.596426 -0.24783084 2.2848368 -2.6856554 4.809543 -12.782405 -0.30202088 -8.410225 0.7017493 -4.5277176 6.049664 3.9708064 -0.19864213 0.5884816 -1.9174459 4.0084248 -1.785027 9.853304 -1.1271015 -6.8069444 -6.5181937 -1.6682149 -2.744936 -1.2422765 -3.504746 4.743994 2.1862593 -2.5079827 -1.3346759 -5.1746893 2.4346871 10.245305 2.4985878 -1.5876713 4.735104 4.0987415 -1.888788 10.004108 -4.709457 -8.791233 -2.704504 2.1480932 -3.9767118 -1.7516589 -2.5478332 1.3157368 1.8441148 5.762689 -4.68154 7.9445477 -3.0989597 -4.6895943 -0.6881379 0.86454314 0.9763996 6.1584263 9.816548 1.1275772 -1.5509384 1.5956532 -4.7617383 -6.964107 2.6737397 -1.5033249 1.7572303 6.241653 0.6348287 -6.211109 -2.7890177 8.149359 4.1472907 4.732498 0.6746251 9.760651 -3.5554688 0.8709744 -7.898812 2.7040918 -0.35122633 3.67476 3.2496846	19-hydroxyprostaglandin H2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin H2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a prostaglandin carboxylic acid anion and an oxylipin anion. It is a conjugate base of a 19-hydroxyprostaglandin H2.
70678580	8.360979 13.561806 -3.3298922 -13.188155 -12.529425 -11.079499 -9.32771 10.8319 -1.7232461 14.329159 11.330788 -19.688086 1.1064522 13.498489 1.0441233 -18.022839 14.044546 0.5497869 -18.99846 2.6502588 -12.399881 -22.79571 -15.369196 -12.598696 -8.586013 15.144608 3.6347222 21.697735 -6.388604 -21.235344 -11.810997 -10.915486 4.54203 16.800106 10.342225 5.352089 -1.9786828 18.529364 -2.4575574 15.981471 -10.97566 -6.390445 12.54725 -13.711593 -13.865324 2.0517082 2.5633175 -7.2963066 -8.673952 3.3392086 15.41286 -6.754848 15.703408 18.251827 10.182246 13.207493 5.1953316 -7.3892455 -7.117135 0.027287796 14.088289 -11.727937 -9.048136 13.547058 -4.597659 -5.45636 9.109302 11.348306 6.025195 -4.589494 4.817888 4.04374 -23.219706 -8.068344 -4.1528645 -7.284987 -4.5865445 8.702297 9.962345 14.091918 0.17544536 -17.837593 -1.5211068 9.232283 5.062279 -0.5023837 1.1882603 10.418039 5.864503 -8.641856 -7.2661324 8.875332 1.8450172 -4.038761 -8.686799 12.046403 6.4169154 0.6507412 -6.3716016 -3.512311 7.393729 -22.473536 -18.58145 -9.063687 -4.440361 4.588278 3.489953 -15.760937 0.5468974 14.840676 -9.679293 6.9944 -15.7592745 -6.8102436 11.567749 -2.5544236 9.6231985 -12.228826 8.260134 18.332947 18.159346 -7.2101717 -12.502908 -6.7033424 5.6696587 -21.476074 19.042217 9.072899 -0.80109483 14.775622 14.55634 -10.246503 -15.114315 0.39488977 24.849354 9.798873 8.179596 4.5884113 33.754864 13.613954 -10.388817 -2.2384534 -3.6362352 16.149017 11.059578 -22.459328 -7.8548846 10.464548 -11.025728 4.8737836 1.8138531 -0.6094813 -32.821987 -5.2286463 -4.986322 -2.1330473 21.399189 15.016835 15.396633 -11.50671 -18.098743 11.516001 -7.244509 -15.71284 1.3598391 -14.563348 16.050167 10.312666 -10.940197 4.819063 -0.92852247 4.7575884 7.723735 2.4650023 1.2953433 -8.536698 9.939851 13.31372 1.0003219 -2.6906328 12.503886 -1.319659 -16.134373 -6.406772 12.507524 -5.222638 -21.85366 19.289846 6.8178596 11.059148 25.990654 21.89165 0.3754561 -3.1930335 -9.909696 3.668758 12.682961 1.7436842 4.8058267 -6.622962 -14.796192 -8.294565 8.454261 20.959175 -8.999988 -2.420811 9.0196905 -1.8563757 10.154496 11.950581 -3.3376899 14.46211 7.140341 -11.713614 18.601969 -5.6655083 -11.266853 -7.8168545 5.8202424 8.355197 9.332151 -11.298139 -14.504888 11.131785 -25.297644 -9.171231 12.118049 -5.089635 -3.1210716 -7.7121277 2.7927456 8.701271 -2.7438686 -21.583612 10.555705 6.18064 21.228558 -6.571025 3.3645058 -7.1709204 9.65173 -1.2684002 -18.514936 1.2021707 -1.3079498 -15.756304 6.8068504 13.178616 -3.833209 -5.374697 21.869413 8.26475 -10.009573 7.6613145 -2.0426962 8.086104 22.316006 -9.118331 -0.22226572 -20.016512 3.647737 -18.252409 -5.2319713 7.8934693 -7.65854 8.044532 1.3948668 -4.153537 8.981233 -6.2367196 -9.1745405 11.165798 20.633894 25.765842 12.9646635 -2.6000423 6.0488877 6.9288397 -12.606677 -12.456866 -18.131207 -4.551566 -6.4683247 -5.7562957 12.9955845 -8.30447 -4.298985 -0.17178738 18.121557 -6.649978 24.977913 2.896708 21.233898 -0.19572565 -3.112101 -20.199518 9.173 2.9086154 16.250147 14.203107	Cobalt-precorrin-4(7-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-4; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-4.
10985438	15.034506 7.246792 5.1668987 -15.4194975 -18.144115 -14.173902 -14.521457 4.0421414 -16.099756 24.926455 31.358389 -9.575997 20.939968 12.807887 12.315158 -15.126954 26.920654 0.11886719 -29.61461 2.7203543 -2.3085277 -14.176457 -4.283354 -23.304428 -22.662333 -1.817123 22.567507 43.120052 -11.828881 -16.435656 -5.014539 2.5674238 -3.323926 11.528364 31.252184 14.789231 13.220768 -0.23885582 3.7762246 7.248826 12.439153 -2.9058788 2.2936325 -11.086733 -4.1359305 10.303082 2.0936644 -4.802393 -2.9614196 -1.1517985 18.142881 4.4683504 6.582881 8.056353 2.7582507 5.588633 -8.105335 3.0358546 4.8522925 -13.95085 14.807394 -9.491474 1.7847445 21.355831 -3.956992 4.1368475 11.035522 1.755749 15.599922 -15.800011 16.08099 6.64507 -28.733795 3.8672097 -7.435092 0.48930767 -24.014277 13.50743 12.434958 7.698567 -10.755883 5.8863406 1.3813863 23.950092 3.4704561 -6.2986703 -8.551994 -9.131614 17.559925 -3.6514924 1.4606214 -1.4462514 16.537872 7.0718756 -2.5929737 5.578902 3.6805933 2.9091907 -3.0092747 3.0404806 13.207747 -4.014965 -6.0593686 -4.275508 -5.977031 11.068829 -11.145434 5.260333 12.592134 12.0257845 -10.07981 -1.4136995 -31.154186 -21.548138 -4.2022214 -7.4742594 -14.304601 18.315332 10.070271 24.100695 16.436548 -4.167641 24.768456 3.0433078 8.319191 -30.569605 18.15012 18.46688 -7.3684654 19.45595 6.744454 -8.267681 -21.02189 9.168574 10.918983 -10.322189 -4.0618715 1.5882564 31.684175 14.666033 -9.885536 -1.4316453 6.756544 15.011287 16.822292 -48.119694 -13.453411 11.761006 -14.039511 -5.767874 -14.739744 -7.6105814 -23.347816 18.966276 13.03237 -11.188541 -11.610506 19.133608 26.971006 -9.705247 -15.050737 18.996185 2.850153 -16.142738 5.0334125 8.250183 6.490133 27.755882 -12.543607 -2.1776457 1.7247882 33.743473 -5.5870757 13.128324 -9.784472 -2.6044044 24.087132 17.318909 -8.812382 -5.245806 11.654567 -6.1532974 -20.680485 -2.8642168 4.012286 1.7667214 -18.920422 2.0983942 -4.53209 2.381648 9.059415 17.91272 11.904969 -10.463549 22.266603 19.364044 21.756529 -12.138854 13.489675 11.541539 9.539001 5.7975354 1.6950188 2.5213547 -8.958966 -5.7602835 5.2025137 -16.138113 15.121838 -10.157307 0.6565906 10.799935 10.532015 -7.548826 10.639838 -1.6547695 4.4606566 -8.000697 9.434588 3.7712038 4.6253586 14.189207 -12.20314 3.1916816 -18.718641 11.380695 -8.553791 7.0428467 4.240919 13.668856 3.822404 12.223175 2.7744179 -8.784506 3.9751735 -9.589744 -3.8096933 -14.897288 -13.182177 -24.92089 -7.8119764 7.443254 4.4702196 -13.311154 -1.3304465 19.55124 -9.725609 0.7414459 -13.157204 12.959618 6.241161 13.154935 5.2824655 6.636791 -1.9425647 -11.397792 10.133897 -0.27896678 -7.4485464 -4.631899 0.8224613 -6.510581 -13.397596 -7.348714 -5.957096 14.83082 21.795282 5.9199057 13.377393 -4.2808456 -7.941745 -11.475416 2.77182 8.920508 -4.849149 8.721747 -5.5393534 18.263565 6.2641025 -2.0568159 -28.67919 25.873327 -16.493595 1.1848006 6.5601783 4.373927 -6.4171925 -0.6945652 16.3756 19.83953 15.877374 10.31644 7.4900136 -1.7264993 -9.281429 -11.873376 -2.2564132 15.7915 9.387606 3.5501807	Monoanhydrobacterioruberin is a C50 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a triol.
38356049	1.9392025 3.253195 -2.0446694 -1.362263 -3.691159 -2.783844 -2.880417 -0.5201636 2.632057 3.5202773 2.123239 -2.7097409 -1.6310213 7.5148335 1.744622 -0.3242268 8.294784 -0.33754987 -6.278076 4.5837 -1.766088 -9.963969 -4.9997883 -0.49645758 -3.489326 0.67658836 -0.59578717 6.677951 -0.29154167 -4.8629246 1.7707348 -1.445203 -0.45083338 5.095949 6.862366 1.4919262 -1.1324211 3.6036057 -3.2341168 0.6436298 -3.714244 3.6885657 8.187651 -2.2378001 -1.0585077 -1.6790482 1.195187 -0.7356397 -2.4380589 2.8619595 6.285292 -4.2217236 3.40971 1.6273631 1.2895093 5.521113 -1.3063283 3.0483406 -1.1293448 -0.055544235 3.95523 -4.5570173 -3.1345801 8.769313 -3.744462 -1.338921 2.4995375 5.44079 -0.108047724 -2.0009942 -2.316529 1.1679899 -5.2391815 -2.7158237 1.8783407 -2.988138 -2.9820638 6.616917 3.4481192 5.671729 -2.7645233 -1.6900955 0.7424212 5.5006347 2.0025694 -3.2029753 0.37027502 -3.3934667 6.124661 -3.1364627 1.2453302 0.62934035 -1.8813403 1.5437471 -2.406791 3.101731 0.5763508 2.1120627 -4.414485 -2.9376972 1.256798 -6.828279 -4.3956003 -0.08016518 5.2679467 2.4506793 -2.8980944 -5.5598803 -2.798547 4.393762 -3.8410711 1.9333411 0.3946152 -1.3259151 5.2694483 -3.0437896 1.0990338 -0.1926633 4.8713207 4.7746377 2.3066154 1.1403605 -2.6115751 -1.9691135 6.5077744 -7.199936 7.110706 2.17337 -1.9419062 3.7717729 1.8971356 2.4496503 -6.548793 2.524702 8.121619 3.4629314 1.9308307 0.9398631 6.638497 7.2333307 -1.7312117 -0.55142236 -1.4518387 1.6309894 2.8107736 -4.0272846 -4.583094 3.5533628 -3.0941815 -0.7202006 -1.4604881 -0.8150134 -5.5122004 1.2317413 2.4061928 -1.704636 4.5362396 1.5030957 3.5808518 -3.8853397 -4.0617604 1.4424758 -2.2932293 -0.47577906 -3.6613193 -1.6301968 7.579445 2.424778 -6.341132 -2.8074527 1.7436725 4.306881 1.8460371 0.06514387 -1.9755017 -1.4533255 0.9232265 4.7750278 -0.7368058 1.6491678 -0.96431804 0.6063547 -5.7259574 -0.32999986 2.046848 -1.6364157 -5.7091055 2.5565925 1.9885153 0.99635714 4.5877185 2.2488794 2.2270522 -1.7695487 1.5864129 -0.7995332 4.450821 -0.7771584 1.6322347 1.5903667 0.20892385 -0.10650287 1.8358767 6.235818 1.0486224 2.4614499 5.057193 -1.0585277 3.0048437 4.01613 1.5547621 0.8112311 -2.0191197 -3.5071788 2.6749704 1.0613816 -1.0206885 -1.8095853 0.47108722 0.027626932 1.7747016 -2.5632663 -3.3484445 0.9511723 -2.2354188 -4.83106 -1.5921648 1.6010458 0.022473156 0.95724744 0.91495436 2.8084188 1.8819505 -2.8244839 1.1146252 1.1569767 1.0799298 -0.1096888 -2.6746793 -5.687679 -2.317893 -1.037627 -4.588427 1.8540677 -2.1540947 -3.6432726 0.70765144 2.89015 -2.5773847 -4.6580086 2.9222927 0.9821958 -2.2505803 0.8371228 0.9132744 3.6219442 4.780698 -3.6173398 1.9342072 -0.81525344 -5.198495 -1.447367 -4.344157 -0.29335353 -3.4636047 -3.4732485 2.1908965 0.069565654 3.1535828 -1.505047 1.2507033 -0.4207062 -0.7840611 7.445071 3.4613366 -1.3729196 -0.29151 2.8326652 -1.9375219 -2.622009 -7.7487965 -1.1375369 -0.013432473 2.799781 1.1550442 -4.3031893 -4.9996495 0.31422114 5.2043247 2.0573754 3.687442 -2.7220757 9.121922 2.240854 -2.7240193 -8.559536 2.7951028 -3.7532609 1.4727283 5.844244	1-deoxy-11-oxopentalenic acid is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a keto group is located at position 11. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound, a 5-oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxy-11-oxopentalenate.
5281903	-2.960695 2.8317254 -2.5942233 -3.9204116 -1.5832634 -7.2740326 -6.79246 3.687559 -1.952867 2.7767196 7.544767 -7.4577417 1.6496165 11.794572 7.5921435 -2.6227129 5.7498293 -0.51055616 -12.940411 2.1911824 -3.5609577 -4.69072 -0.29022908 -6.8406677 1.5506104 -2.5369952 -0.74486756 9.718783 -3.5411618 -3.1518855 -2.323942 -1.0445988 4.369384 2.1952288 1.4357008 5.3679967 2.0144026 1.7958608 1.851784 -2.447039 0.06443694 0.6224488 -0.44369507 -7.854063 -0.42321333 -1.3393886 8.69785 -4.0698757 1.938227 7.512824 7.644523 -1.0754015 4.301366 6.080962 -0.94495094 0.9904322 -6.960158 -6.0440145 -4.914273 -2.2000453 -0.56031466 -2.9969354 -1.1583369 3.3324988 -1.5541968 1.5060409 1.182247 1.4601274 0.20620179 4.7350407 4.238644 -0.22980705 -3.779468 0.97582585 -2.7616353 -3.1270168 -6.912538 10.028831 7.4099655 5.4390655 0.049982667 -3.976702 0.7274104 0.7144185 0.2287685 -1.2448092 0.98063993 -3.8491561 9.144673 -2.914945 -1.6894795 -7.060559 1.8990988 -0.5945232 1.7775317 1.271809 1.475168 0.5332715 -4.6260643 -0.8227195 -0.8415256 -6.549517 -7.762798 -3.025916 4.16468 2.37937 0.31156415 -3.4155982 3.6006792 -1.8409684 -4.143957 -2.184213 -5.16277 -1.566199 6.243203 -5.876212 0.5152114 -0.6495388 4.013546 9.117657 4.5525885 0.641084 -2.2736435 -2.0407805 7.845397 -8.487028 4.8181286 6.3880405 -3.7446847 2.3809202 4.4078274 1.4073629 -9.617454 2.0373507 11.3503895 5.183534 -3.539749 -3.6167994 5.8567705 9.543607 -4.7968936 -2.8274238 -2.3325999 7.3588166 11.451122 -9.921165 -0.62986743 -0.037863143 -8.682493 0.5289324 7.7505455 -4.4333043 -16.824478 4.1275487 -2.8106885 1.2302345 5.517626 2.9377844 2.0698438 -9.457324 -4.452637 1.7402744 -1.8832494 -5.8004575 8.86046 -2.8566 9.920837 5.8684807 -3.3461313 -3.899629 0.19451633 4.116037 6.1513333 -0.73175174 0.869583 -2.4678245 6.8196473 2.2034168 -5.403302 1.4554387 5.8673844 -2.1775217 -9.764847 -3.2844276 4.5936337 -0.947011 -7.668447 4.20424 -0.31092158 1.2776634 5.65372 0.7176572 1.0458293 -0.6686132 -6.233538 -0.8921081 4.9486284 -1.6791306 -2.0359914 -0.66644967 1.4724281 -9.063028 1.9715565 3.5763814 -2.176581 -0.17404611 0.7629048 -4.127074 5.511172 1.6503136 -3.540983 7.78588 0.9563179 -1.0255713 4.738207 1.325432 -0.17509653 4.7729855 -0.46957517 -3.7739627 1.4136043 -6.6711283 -6.164931 -1.9004225 -8.130937 0.49991596 7.26602 -3.1918929 2.3143885 -5.1828403 3.9259517 8.936242 3.2401962 -2.9148755 -3.2274108 -1.0079079 -2.4865878 -0.5609835 -0.96945083 -4.120442 0.5600299 -5.4491625 -5.8773317 -0.98430145 0.51485705 -1.0926071 4.2609677 -0.29319245 -4.2783093 3.3616686 1.7244266 6.4977307 4.3545957 0.047917083 -3.842559 -1.6380689 4.2285204 -6.758851 1.1207588 -7.306212 -0.5229675 -6.0617127 -6.992307 4.8524566 -8.648447 1.5952117 -1.0330619 2.2766883 1.7918022 5.8965764 3.6698904 -4.064388 0.9248514 12.140418 8.972717 -1.8169174 4.1981235 6.628551 2.7085996 -1.269695 -11.178315 -4.377145 -6.8233237 6.2153974 5.856432 -4.684659 3.6203084 0.009031333 9.171822 2.8995447 2.3584604 1.891654 7.328471 -1.6285586 2.2690184 -4.281446 2.115902 -1.0346824 1.7344196 3.68665	8-(3,3-dimethylallyl)chrysin is a dihydroxyflavone that is chrysin substituted by a prenyl group at position 8. It has a role as a plant metabolite. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.
118796867	3.5999079 11.162185 6.2293987 -13.759598 3.4048395 -17.2989 -5.7003064 9.919207 -5.8160496 7.94995 10.903781 -18.818106 -0.64352727 -1.9084036 -1.3123804 -7.929061 -0.7260252 7.7143 -28.007818 3.1336944 -12.01992 -12.40229 -2.9064548 -27.148596 -9.213639 16.16158 1.6721013 19.019144 -10.556778 -13.0044775 3.342583 -10.291168 -1.4145228 14.452411 21.31735 11.74027 -12.448032 30.37683 -4.3375177 13.336037 -9.20528 -17.39897 -2.7735074 -4.207989 -19.952087 0.43828303 -5.3920827 9.34174 -1.9736558 21.708765 16.433453 6.555188 15.081443 10.523085 14.643722 -13.975457 2.125367 1.7356164 0.085351706 -6.973626 -2.7363894 -24.39678 1.9283748 26.984617 10.025774 0.4069967 0.52660686 -1.0811708 5.82902 -9.066245 0.033110365 -1.5059941 -11.834524 13.817494 -3.7036934 -0.89100754 -8.05547 17.019535 2.2497668 3.3871653 -16.530731 -5.9812727 -0.30716997 14.74581 6.4030776 -2.0543394 11.268542 6.821102 27.005259 -13.977022 5.434227 10.726532 12.175356 -2.3238378 1.6686604 -3.2847357 6.0289807 1.4475493 9.831683 13.049855 14.218962 9.133373 -15.457762 -2.183148 -12.840398 12.195472 2.7059515 4.9042172 7.884816 18.946495 -11.570045 12.397056 -14.143693 -4.7528625 8.401263 -5.064253 -7.201935 9.9514675 16.804745 21.22369 27.035774 9.185009 -17.067434 -2.574419 10.234728 -36.947952 19.428358 24.946974 -4.2442183 15.594959 21.69501 -12.244079 -11.881848 13.592953 22.434893 -4.040263 10.750539 4.424413 31.120214 4.192203 -17.360912 2.8368754 2.6975574 10.085407 30.090414 -32.135227 -12.812369 26.478336 -20.334686 3.4452407 9.167146 1.087353 -17.701096 7.651193 -9.606207 10.024345 17.983145 23.869099 36.436672 -3.330152 -26.337326 5.4426236 -13.630216 -15.015706 17.321022 2.5730946 22.518005 21.02491 -11.723968 15.157166 11.006369 21.74887 -0.28514716 0.13563506 -6.645076 -0.28921086 31.40208 14.58673 -25.615252 -25.81257 -2.8775623 3.7155313 -13.433666 3.5585356 15.235468 7.35021 -1.8888447 -2.5368342 12.448807 17.036856 6.3055315 27.428528 -4.9717937 0.6181631 0.3165636 6.749273 2.7613695 14.000988 10.988102 4.0385256 -11.575947 -0.48968488 9.625352 10.898043 7.1894956 -16.181385 -0.6021969 -0.19782892 0.022852853 3.9347372 -7.181028 -2.7727313 7.0173035 -19.618078 -2.0977948 0.86792463 -13.74719 -3.4522266 19.657417 -11.416013 -8.038762 11.0563135 -9.91167 13.078765 -36.784 0.997138 -14.646148 1.2362761 -10.888689 16.426367 1.7836587 4.793215 -8.794044 -8.125528 1.7818254 0.27877527 26.89252 0.44772634 -15.29624 -1.6115164 -4.8164444 -7.744274 6.413437 -5.8760624 10.585162 9.167739 4.261931 -8.488409 -8.75871 15.572059 12.895585 -0.8833026 -5.0953436 7.0791636 6.6885266 -2.6200626 12.148996 -20.657677 -17.148115 -6.022948 0.58958197 -13.286302 0.039944887 -8.284096 11.7686205 -1.7661734 5.3429503 -11.1860075 18.890005 -7.213706 -9.287022 -7.724172 0.598202 4.4170666 8.226338 29.52998 -8.086578 -11.058184 18.23031 -6.0877023 -10.063408 -2.4544764 -5.85861 -4.3029404 21.62038 6.1057396 -0.054136947 -4.715288 17.725073 13.460273 16.44758 2.7251897 19.674467 -2.1011457 9.29374 -19.521296 9.802441 -2.7398903 10.541262 11.663992	Beta-D-glucosyl-(1<->1')-N-[(15Z)-tetracosenoyl]sphinganine is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.
45266854	-1.0242832 7.1290507 2.1514785 -4.097971 -4.6372857 -9.524512 -3.8497267 1.632896 -1.4423877 0.94592255 5.0264196 -6.590605 -2.76642 2.344691 -0.93126625 0.13701278 -2.0895228 -1.7601731 -10.216645 3.839169 -7.40754 -6.6626077 -2.3723965 -5.277565 -3.0140767 3.6112444 2.4089565 3.261372 -1.6186059 -7.084064 0.85941166 -5.4559183 -1.8224534 3.8761494 5.1553984 3.8986232 -1.9797131 4.064804 -3.5205705 4.6087723 -4.574386 -1.4332407 -1.6119826 -1.5786669 -2.7223659 2.090874 -0.12875415 3.5338728 -2.9506283 5.5539403 5.5967774 1.5764093 2.019263 2.0084143 3.9594584 0.8123446 3.266645 3.549262 -2.1041827 -1.7099695 0.073139586 -5.388443 4.6454144 4.3456507 -1.4594716 -0.050980687 4.3073263 0.24775824 -2.58213 0.32819808 2.08524 5.595376 -3.815084 0.00973849 -4.582318 -0.6493407 -3.7860684 0.7218786 0.5784728 3.488998 -3.689845 -4.54011 0.012949519 1.5727011 2.543475 -5.2812047 3.3607476 4.5988455 5.537474 1.3328474 -0.9192398 -4.15199 -1.0201576 1.3660979 1.6636033 4.9800434 0.36018717 1.4938586 -3.635283 0.79846174 4.4843993 -0.026690409 -4.3331923 -4.9887576 0.70719343 -4.2589226 -4.190433 5.533866 -0.40051153 -0.13020176 -1.5920283 -4.783442 -3.2063584 -0.75563645 4.0687428 -1.997154 -2.7268205 2.3479779 3.3208594 3.3856542 2.7474344 2.2349718 -6.4379373 -0.2885685 1.1390837 -2.3144066 4.5070667 8.144638 -2.9997435 0.6273594 3.232026 3.351602 -4.8305297 2.4479625 6.3135653 -1.6196122 -1.4261017 -1.6040542 8.970617 -0.5798462 -3.1456409 -1.0691924 0.22266777 4.49703 7.3596973 -6.918571 -0.14025418 2.6086004 -0.3650274 0.8438169 0.80948293 0.42504704 -7.8885264 1.225572 2.6826904 1.7478931 5.0556903 3.7109637 4.8680706 -1.5724226 -4.420231 0.5657947 -1.1281853 -3.9521585 1.9925412 -0.4198264 7.8168716 -1.2055016 -1.1513393 3.4781368 -0.3784113 5.830967 2.0245771 -2.51665 -3.1343248 1.1987507 8.023677 7.440048 -2.7676885 -7.641932 -1.437782 -1.2801749 -6.388613 2.6755555 1.6623002 -0.95707977 -0.16955067 0.011708252 4.183945 3.3113887 3.3559525 5.3768635 1.29192 -1.2447677 0.6222504 2.581196 2.386578 1.9216182 -0.7444961 -2.4182906 -0.85645294 2.6742449 3.138627 2.1663039 4.0115957 -0.6512369 -1.1604388 0.25726447 3.0980978 0.64436835 5.0159874 -1.7660589 -0.89040756 2.5695121 -0.80646133 3.0599177 -3.4189467 0.42147452 3.9478095 -2.1695652 -1.1865381 0.69618464 0.38889432 3.3918955 -5.781291 -1.1905022 -2.0874166 2.6978288 -4.401488 4.311196 0.4546812 3.1598434 -1.6131786 0.56376517 3.9406543 -5.1081395 1.9418259 -0.20882657 -3.8857763 -2.6714065 0.25997812 -0.5402536 1.3547395 -1.8008442 7.367136 1.094214 -2.9007654 -0.46230912 -1.6695977 2.501188 4.7650776 2.9411688 -0.34049356 5.45444 -0.046705782 -1.5339905 2.4404655 -2.5495708 -0.78361654 3.0517673 2.8012743 -3.025609 0.12585492 -1.0035307 -0.12797584 2.060378 2.825619 0.46358928 5.4485373 -4.369888 2.607353 -0.983122 -3.8302634 0.8234341 7.6583447 6.1319737 -0.23504338 -3.7514932 -0.08844623 0.5272429 -0.6924269 0.47981253 0.11071336 1.7798357 8.559245 -1.1002561 -2.669304 1.2423241 5.1638994 2.6574833 4.3158455 -0.5337292 7.141333 -8.044137 -1.930182 -6.633832 -4.087689 0.8772047 4.7178082 2.395114	(2xi)-D-gluco-heptonate is the monocarboxylic acid anion obtained by removal of a proton from the carboxy groups of (2xi)-D-gluco-heptonic acid. It is a monocarboxylic acid anion and a carbohydrate acid anion. It is a conjugate base of a (2xi)-D-gluco-heptonic acid.
91861396	-2.06359 9.764977 5.7807636 0.36359107 1.2713976 -25.142185 2.3400419 -0.9788817 15.641001 4.5448327 -1.8791751 -7.1039715 -12.080435 10.155642 6.147769 -2.7250433 6.449723 -9.716505 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.2050831 6.6143055 2.3704214 -6.76058 2.215778 -1.1922061 4.4125423 10.648258 21.612856 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676755 -14.919445 3.7696128 -2.4118617 1.9644978 -3.5888467 1.0260633 -0.81063986 7.9482026 -1.1845601 25.397507 8.108898 -3.349309 11.587835 0.17547335 18.08666 0.9401362 -4.9625025 10.897421 -4.1309495 -2.1105661 4.8483095 -9.430394 0.4831769 6.7329583 -6.5756145 -1.121744 4.051073 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708821 6.0016317 1.5792539 -7.4808197 -18.778946 14.542602 -2.480696 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109304 12.039173 3.2024045 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096896 2.4569402 -0.78678226 -6.3797154 10.57263 4.461856 -0.024191007 -4.386026 10.69521 -0.51425904 -16.574554 -0.29122806 12.221344 5.652648 0.42368233 3.583502 2.7334886 3.9864655 -8.208828 7.665515 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117586 3.396108 -15.278109 -4.696921 5.992447 -23.533451 17.787853 9.365388 -15.563067 9.612424 -0.7951472 4.718785 -12.701147 17.519432 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.96265185 5.6210523 4.1253657 26.930302 -7.1906304 -10.440323 18.550915 -15.2528515 3.3031316 12.598665 4.562931 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.481809 22.842836 -5.5613875 -20.946596 2.0220387 -9.382184 -0.96448976 7.034372 -2.9003055 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.460656 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.661696 -12.485177 -0.47631443 1.7753136 -5.0790567 5.563492 -11.128672 3.0854442 -2.3031795 8.164759 6.598734 2.4498444 8.263756 0.97093815 10.112075 1.5765295 1.5789735 2.1994355 2.138904 1.7463208 -1.2668688 6.7114873 15.190017 6.910498 -1.4055619 -4.0766892 0.34784514 -0.34836125 10.170877 3.3217762 -2.3562274 -10.27143 -4.705947 -6.9560122 9.837888 -2.529979 1.1038871 6.3642783 -9.171962 -3.1189172 -3.2493124 0.24292322 11.618441 -4.1640487 -12.765195 -11.9555435 2.1107733 6.83987 3.8187387 1.3634396 2.7606924 4.4620786 3.4438949 -3.9811432 0.82010084 14.689735 -0.36644745 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091952 -1.1593832 11.16553 3.4968185 1.2921618 -8.9001465 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835399 -7.0151844 3.6926045 -0.102335215 2.2739282 -5.3609977 9.611773 4.8704286 10.340719 -1.1075387 0.85023534 1.7847211 0.47953257 0.2612836 18.720427 18.864527 -0.7134429 -8.496693 8.579224 7.490247 2.326954 -4.950394 1.5994399 -0.8483986 11.908119 -10.640167 -7.5221286 -6.212194 14.596338 5.00286 3.7617486 -6.518439 21.487715 -1.0365297 5.612374 -16.556736 -2.1216745 -4.9427714 9.6094475 4.8768277	Beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->6)]-D-Glcp is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding beta-D-glucopyranosyl derivatives. It derives from a sophorose and a gentiobiose.
13751481	2.7471213 6.535128 0.9218978 -5.0200024 -2.2093885 -3.9133673 -5.0721292 0.8327001 -8.479505 6.8230786 10.051103 -4.940689 4.5012465 1.8852677 1.9125395 -3.4526448 5.386373 5.66403 -9.85448 2.2031064 0.09275868 -0.9324076 0.8959297 -7.7022405 -4.5545034 4.469891 1.6551331 10.400825 -4.037451 -5.752801 -0.25476083 -4.6825657 -2.7253058 4.5665226 11.739953 6.676101 -0.22509539 8.010257 -0.05990675 5.0225163 1.8584071 -7.269697 -1.6996909 -1.647303 -7.6962767 3.30285 -0.026463002 1.7354232 -2.755973 3.6539173 6.8671637 4.8627973 6.7796345 5.6615186 1.8281337 -4.8700647 -2.1195078 0.9033135 0.6318258 -4.366046 0.84598446 -8.032544 -1.0579216 10.739973 2.377569 0.97126627 2.1205282 -0.28986704 4.8017373 -8.553269 4.2627954 -1.1948811 -3.6220758 0.9761515 -0.665625 2.5931756 -2.7594056 7.275718 4.418791 1.6562595 -2.9632766 0.9686793 2.2561972 9.482649 1.7006521 -0.526029 -2.0940256 -0.5553432 9.089324 -7.900153 1.8501244 2.9318438 8.086941 -2.3464017 -2.1013336 -0.97288215 -0.79623157 1.0570909 1.6599343 2.9783056 3.2059667 0.5870365 -5.144161 -1.0393254 -6.5723357 5.2885027 -1.0662023 0.48315275 4.332627 6.0433483 -4.1323075 1.2572453 -10.340047 -4.8583093 -1.8456081 1.9743049 -6.4582963 6.9260154 5.1859083 8.205229 11.503244 0.3097163 4.022419 0.993912 8.147375 -16.44015 7.866577 11.923487 -5.1513247 9.33497 8.55648 -6.8901687 -3.9465895 1.6972661 7.151556 -3.9222841 3.0747974 0.21876378 10.813863 4.2929997 -2.775957 0.34286654 2.7607176 4.1699104 7.1969986 -13.729339 -3.7273393 8.125382 -7.869718 -1.2773781 -1.693893 -2.5779612 -9.95606 2.485938 -1.648481 1.2703936 0.30725235 7.4741874 12.802689 -3.2597458 -10.33553 5.5080137 -1.217674 -4.312289 7.961413 0.61822015 1.9389645 9.22619 -3.4497867 4.8599505 0.6967781 5.848238 0.15574564 3.653616 -0.31158167 1.9939437 10.332958 2.570157 -5.777436 -3.7924051 0.54298335 2.248185 -3.8251135 0.11458843 6.8864756 2.4044397 -4.066676 -1.4915278 3.5488157 5.9844604 1.5762542 9.548996 0.93777055 -2.0317667 2.5914104 5.152774 6.2847996 3.5802612 5.467329 2.4983227 -0.4991658 2.206468 2.0094242 0.14064772 2.3811176 -4.727776 0.89884424 -4.4191 3.0332599 -2.1906006 -3.4078383 3.5126064 6.3319817 -8.896514 4.6966553 -4.172986 0.7901467 -6.6012783 5.8456473 -3.8047333 -3.4608243 9.204321 -5.822495 4.1018515 -14.221245 4.5582414 -6.976539 -0.8766188 -4.230929 4.3575954 4.7297835 1.1380371 -0.7383775 -4.8271255 2.4437237 0.59315825 8.768762 -2.940991 -7.1444445 -5.9906387 -2.9459486 -1.094043 1.2427425 -1.553739 -0.7466344 3.6601176 -1.7948222 0.34449205 -4.192954 10.992932 8.247005 0.98392785 -1.5958132 1.966668 4.100678 -4.9975543 9.405873 -2.3041413 -7.817312 -5.4756174 3.9309943 -4.6415997 -4.5606136 -3.1330953 1.4072542 2.001184 6.175146 -3.577745 7.319965 -2.55052 -4.850353 -1.9286703 0.28653258 2.4595723 -2.2463198 11.415781 -0.94641125 1.9578077 6.3704205 -4.750765 -6.813667 6.49739 -2.082613 1.4449971 6.176995 6.836675 0.9511828 -4.564951 6.5763383 7.2680583 4.2502007 0.936016 4.26077 -1.3036115 3.6032174 -0.61630905 2.6563663 1.3258009 0.91261727 1.6832093	(5Z,9Z,12Z,15Z)-octadecatetraenoic acid is an octadecatetraenoic acid having four double bonds located at positions 5, 9, 12 and 15 (the all-cis-isomer). It has a role as an algal metabolite and a plant metabolite.
25202542	-2.7450721 2.8039253 -1.9208156 -3.041765 0.12895131 -7.752331 -5.2171235 3.47445 -0.34760472 1.127979 7.9291515 -8.756345 0.61205757 11.241635 6.9366875 -0.5809958 4.4380655 0.44114494 -11.31254 4.224611 -4.762365 -6.216856 1.066123 -5.2990723 1.9033818 -0.2879847 -1.7061205 6.8736396 -3.3669178 -3.0721996 -1.4710479 -0.6391655 4.630112 3.6267333 0.4093355 5.2220488 -0.36928967 2.05071 1.4353423 -1.4603657 -1.3460163 0.38365227 -1.2797314 -7.265199 3.0932543 -0.91351306 9.126625 -3.9940927 2.0157232 7.280824 6.2253675 0.1975787 2.641315 4.815082 -1.8478639 2.014408 -7.3372025 -4.404357 -2.7422206 -0.31944713 -3.5043068 -2.991784 -2.5404947 -0.75572866 -0.46676958 -0.23023382 2.2653623 2.8629124 -2.5448241 5.080071 5.143196 -2.1591928 -0.2261881 0.1854561 -3.4159882 -4.846866 -6.6356325 10.507894 8.9720955 7.5486484 1.4886488 -5.4276295 0.7164541 -0.3864638 1.4182148 -0.7806933 -0.14610952 -1.6336651 9.9790535 -4.424644 -1.5361162 -7.3236384 -1.2840357 -1.4773018 2.1620288 1.2059402 1.7631224 0.04292951 -5.3991904 1.4486351 -0.44798383 -7.718541 -7.575774 -2.6011055 5.684738 0.5825257 -0.6396307 -2.9114344 2.9889314 -1.9244392 -5.0990267 -1.807597 -2.1425688 -0.5173202 8.245228 -3.630097 0.54143834 -2.8852525 3.4036002 7.7991548 5.1745687 -0.32634494 -6.0982714 -3.45627 8.341699 -5.788702 3.9773464 6.3179183 -4.2697134 1.1901733 2.2537854 1.1092515 -8.082773 -1.0943412 10.993421 7.177191 -2.2173026 -5.5537252 4.387326 7.8495235 -3.5072708 -2.3291047 -2.5797043 5.219847 10.644859 -6.9648504 -1.9915386 0.7785993 -6.0677347 -0.1519141 9.641504 -3.6397173 -14.507032 2.5687702 -3.9659576 2.4892836 6.4106073 0.97459 -1.8954735 -7.410134 -1.0577545 0.6887102 -1.898022 -2.7832983 10.798649 -3.4907675 10.523464 3.6027796 -1.609012 -4.3801255 -0.16089295 1.9834261 6.6736073 -3.5025702 1.7660179 -1.4301436 5.309632 0.568587 -3.0160296 4.018797 3.9935503 -3.1586518 -9.879896 -3.8173378 2.3256 -2.0175843 -6.0793986 4.695542 -0.34750128 0.96218455 5.177669 -0.81538177 1.0006831 1.5056839 -8.196961 -1.339762 4.348629 -2.4601457 -2.6565027 -2.7155907 1.0190516 -9.109901 2.0296009 2.8407874 -1.7168889 0.0052479506 -1.1593057 -2.7494767 5.03517 1.4283171 -2.0239742 7.48037 0.8902485 0.35925245 4.4705048 0.22707158 -1.1016076 5.4417086 -0.8808749 -3.8538551 1.6338933 -8.825381 -5.7070956 -2.3130264 -5.8054585 -0.77451193 8.610146 -4.3765564 2.4166615 -7.1833696 3.5007968 9.116484 4.460487 -2.1362464 -4.8585086 -1.5716735 -2.8859735 1.1524677 1.2820419 -2.864965 1.0474006 -7.7384944 -6.5849934 0.43057802 2.630847 -2.73693 4.528556 -0.19508266 -2.6626382 1.8635472 1.892364 6.3848395 4.4333496 1.216835 -4.033106 -0.9907676 2.827756 -5.5230274 1.3545353 -7.3079333 1.0530052 -5.4823523 -5.4936714 5.3117657 -8.191447 -0.061180446 -0.5584762 0.7704992 0.82022417 5.1260653 4.1985583 -2.2652287 -0.39970872 11.831004 9.751087 -1.4112308 5.4102583 5.202697 2.8821073 -0.6411406 -8.76753 -7.5024548 -4.1630745 6.919991 6.7762785 -5.563339 2.860041 -0.41769204 7.4981933 2.9799664 0.27457854 1.2578069 6.0949464 -2.6626053 3.6058214 -3.9296818 2.8506155 -2.2363937 2.3319168 3.8068194	Cyanidin(1-) is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of cyanidin(1+). It is a conjugate base of a cyanidin cation.
5283568	4.8494315 9.334911 4.6572833 -15.583206 2.6739402 -9.584089 -6.6641984 10.065656 -12.527781 7.6274095 12.860509 -14.675313 3.1547072 -5.2965074 -2.1317494 -7.5913644 -1.2824419 11.290645 -19.070057 -0.73582184 -9.871989 -7.1346803 0.18686959 -24.665836 -5.519126 15.151741 2.7755008 16.672861 -11.03856 -10.539957 3.1991894 -10.401087 -2.5205467 11.141345 15.553824 12.331243 -9.142735 25.314865 -4.8540487 13.45739 -2.6594975 -19.112896 -1.4397173 -3.4897904 -18.587229 0.7879148 -5.020953 7.0294285 -2.5713863 12.923469 13.486335 8.405954 12.482829 10.365243 8.490868 -14.177724 2.7842076 -0.31298584 1.7600694 -7.6394567 -2.8619366 -20.629381 2.8949802 23.958017 11.484036 1.281592 -0.24417022 -2.6477718 6.009167 -6.467498 0.23003513 -3.6330993 -8.784594 10.0731945 -4.5974507 2.333887 -2.778865 11.66877 3.3562713 2.744675 -13.92197 -2.390576 2.1853595 15.30231 4.198323 -1.218987 5.4179926 4.7565746 23.889929 -11.920816 5.591198 11.394296 11.547289 -3.214083 1.5282962 -1.3920864 1.3042364 1.2558674 8.807298 14.464778 10.415561 8.753248 -10.05093 -1.7696604 -15.1018505 9.842934 1.743259 4.9489217 8.064776 16.566658 -10.53728 9.515411 -16.726362 -4.8560243 2.2385852 -2.252701 -6.521202 9.506708 12.07789 19.627977 23.30461 7.485267 -10.23377 0.2643232 9.870726 -29.814054 14.09277 22.355457 -0.05333802 13.10689 22.020025 -13.098175 -7.353964 7.85306 13.737819 -7.248006 8.025524 3.9476728 25.926727 -0.6258967 -12.225111 2.5407426 3.5244057 10.345452 20.831007 -29.926395 -9.952089 20.803923 -17.301098 1.3032302 4.741952 -1.4620492 -14.09056 6.733741 -9.902481 5.9727173 9.235901 19.728828 28.678545 -2.4222054 -19.48767 5.6561055 -9.95772 -14.415114 15.859223 3.2841086 10.487333 17.548424 -8.503548 14.178912 6.429758 17.870174 -2.9927945 1.5036948 -5.5087323 -0.6101204 26.90235 10.716932 -24.016542 -24.911625 1.5860032 3.4157338 -9.73058 3.4283817 14.532561 9.2846985 -3.8951309 -0.34215662 10.841178 17.668804 4.688856 24.51452 -5.666509 -2.4838681 0.4361043 4.429754 3.23551 12.705073 11.204897 3.1912408 -9.97812 -1.1589869 6.6731887 5.472688 4.308557 -14.945499 0.90781707 -1.0504867 1.6451979 -0.29318005 -7.6528916 -0.4366263 10.979786 -18.32221 1.0415555 -2.0433717 -11.740402 -4.7459354 16.125267 -8.007456 -6.5918674 13.291194 -9.336996 9.450221 -34.26893 5.3734646 -11.196197 0.15601477 -12.633011 15.44826 0.57701665 2.8345523 -9.684057 -8.525148 2.5551863 -0.6302612 20.357567 0.20694838 -10.227307 -0.24234965 -2.6835296 -6.861541 6.9397397 -5.667355 7.18977 8.855074 2.7200034 -5.4875073 -8.656927 17.725409 12.679474 -1.2019821 -1.6581132 5.461233 4.191095 -8.597442 13.7524805 -12.956729 -14.156294 -8.571976 4.106986 -11.263638 -2.8505714 -8.027005 10.356254 0.45897627 4.159571 -11.127593 16.082813 -6.8577337 -10.121209 -7.874798 0.5676974 4.188219 1.0862306 23.120745 -7.360072 -5.8316054 14.806517 -8.510183 -11.074023 1.2609996 -5.5451694 -2.514815 18.132198 9.503423 1.9649181 -1.8446223 13.902188 12.896268 15.389716 4.5341344 11.777211 -1.5157758 6.794722 -12.309844 9.859522 0.31130373 7.5529475 8.382016	N-(15Z)-tetracosenoylsphingosine is an N-tetracosenoylsphingosine in which the double bond in the ceramide acyl group is located at position 15 (the Z-geoisomer. It has a role as a mouse metabolite. It is a N-tetracosenoylsphingosine and a Cer(d42:2). It derives from a (15Z)-tetracosenoic acid.
441289	16.779413 10.099946 -2.750269 -4.907221 -7.6968293 -1.0005511 -10.440681 -0.99607354 -0.055387087 11.836406 11.217623 -5.4048553 -1.4370232 13.244611 -1.5337204 4.038541 17.10411 -1.776679 -6.100721 8.652727 -3.3690562 -6.085517 -16.213684 -2.0419173 -11.736764 0.312987 1.338984 23.805443 -0.9233647 -4.988189 5.2219243 2.242734 -5.013775 8.865079 17.156597 -7.353177 -1.6781415 6.9752827 -1.7767174 -5.9160585 -10.47633 8.881573 16.471556 -0.48418456 -1.284081 -6.563667 5.6508 -6.834445 -4.1937933 5.1552024 9.41831 -10.122002 4.8770237 -2.8591616 5.2794256 8.757798 -2.0147417 11.6459465 -5.182066 0.919226 11.22082 -9.052577 -6.151668 22.017752 -3.392024 2.1551714 1.2983931 1.3796834 6.0165834 -4.3892894 -8.034335 4.254153 -6.198159 -0.9692448 6.8527904 -6.574922 -10.474573 17.183817 8.174787 6.7143793 -9.795275 -2.9904096 -2.80976 12.871986 3.0234246 -11.707925 5.245546 -8.277143 25.714611 -8.87298 3.0581453 -3.0959592 -6.854362 8.550135 -10.25779 8.685725 1.7551123 -2.0069714 -2.4827895 -3.1108582 4.974797 -16.292343 -14.143345 0.9583872 4.441325 9.704462 -13.951646 -17.253956 -7.687581 13.984189 -10.481152 6.443477 8.6921 1.0976187 12.480551 -8.217979 -2.831782 1.8589168 10.20863 9.495247 0.82317626 4.1900125 -3.2692304 -6.1312346 12.221182 -19.687778 17.888453 3.9085932 -2.5782893 16.135885 2.5664234 2.4319696 -18.943264 11.784368 13.294835 4.344229 10.561105 4.748512 9.542884 11.940657 -6.14914 1.7010503 0.897924 4.5089087 1.5312933 -7.999113 -8.636392 14.808207 -6.1346493 3.182583 -7.709067 0.5533695 -6.7450438 -0.13883293 7.4551063 -3.2604132 5.1289835 6.7976284 11.770618 -5.9759355 -14.825291 1.6272359 -14.500887 -6.729388 -17.399017 -4.727096 16.950235 9.879308 -10.724807 -3.2627552 1.2200587 6.379468 4.5623875 6.3918447 -6.895084 -0.14970721 -1.5046082 15.674839 -5.841748 4.674307 -3.5841188 9.320003 -12.309626 -0.6746106 5.3083925 -1.1702113 -1.0676656 -1.7515082 -0.25849885 5.086167 12.461234 11.906947 10.595007 -6.024742 0.7246966 0.7496899 7.6242347 0.14859954 2.9343522 9.695397 7.582464 -0.0145304445 9.670706 15.138331 9.90774 8.217987 5.554045 3.6159024 1.3361394 16.31437 -0.68148935 -8.655623 -8.496906 -6.9141407 2.0210824 6.2080874 2.3471966 -12.3853 0.22471859 5.1436195 9.08939 -6.890253 -6.4984183 -2.2096856 -0.15595806 -12.769168 -4.9554963 -0.6370242 1.3032209 9.825581 1.2268481 -0.24017286 7.5033703 -0.29564 4.1170683 12.344288 3.6692686 2.4192612 -4.7553396 -9.589422 -7.6870704 -5.070938 -7.5603056 2.27692 -11.572136 -1.6832039 4.3333745 7.940839 -4.788918 -8.197677 3.1154094 5.83053 0.9911786 -1.4691819 0.03707029 13.253644 7.2779174 -11.132409 1.2598643 -1.37087 -11.716365 5.813339 -5.2307887 -3.4159007 -9.507769 -6.1586533 -4.297265 -4.542907 12.009778 4.0227118 -1.8121314 -4.4840217 1.1606461 12.411121 12.007126 -9.138963 -7.5294933 -8.46501 -7.2948256 -10.4860525 -16.5302 -9.284001 -7.0770874 0.950307 -1.7165196 -12.542164 -7.9257283 -9.425086 8.902317 3.5974646 5.911923 -3.1463351 16.45385 3.969959 -0.6566618 -20.681149 0.65361327 -5.3091846 -1.0463464 10.541824	Pancuronium is a steroid ester in which a 5alpha-androstane skeleton is C-3alpha- and C-17beta-disubstituted with acetoxy groups and 2beta- and 16beta-disubstituted with 1-methylpiperidinium-1-yl groups. It is a non-depolarizing curare-mimetic muscle relaxant. It has a role as a muscle relaxant, a cholinergic antagonist and a nicotinic antagonist. It is a steroid ester and an acetate ester.
132472306	6.883298 17.443386 5.5294905 -12.453394 0.23902705 -13.748863 -8.406024 7.703418 -11.534702 10.694678 19.69012 -12.915555 5.230336 -1.4809557 0.26233888 -6.5684037 4.5563583 12.090079 -23.42207 4.489658 -8.012294 -5.6940413 -0.14394793 -20.550522 -10.227527 10.719274 1.5878555 20.178417 -11.057812 -12.328942 1.5830262 -10.335808 -7.0427 10.384439 21.945116 12.843523 -5.0653095 23.81557 -2.4660473 9.93648 -2.811697 -14.523413 -4.744159 -7.839546 -19.092829 2.4921145 -1.3747063 6.39776 -3.9770782 11.736186 18.16431 9.029722 12.956606 10.810024 10.302369 -13.363677 0.25571224 0.2848236 -2.738116 -9.203297 -1.4336289 -20.69771 2.9411376 25.99558 7.363533 1.950356 3.8608932 -2.8926663 11.19797 -8.319981 3.0715046 -0.30868638 -11.375609 9.046054 -3.9449844 4.44255 -7.939611 16.032776 6.110132 5.906525 -10.991066 -1.2839603 2.4354634 15.485632 4.3256173 -1.180897 6.1901765 6.0709496 25.261309 -15.263852 4.1656246 7.4056597 13.835932 -3.7992191 -3.0754642 -0.5895444 4.9948053 -0.8043 9.306954 10.351274 12.585998 6.740299 -11.673945 -3.126274 -17.09146 7.338748 1.4217701 1.3180019 7.2527523 17.976532 -9.544669 3.58236 -19.76325 -5.8964295 3.0288231 2.7480128 -11.985212 10.070791 13.317546 15.892673 24.935745 4.1568375 -8.16359 -0.3762068 14.408084 -33.648083 19.784212 26.39272 -3.150052 18.94389 20.908535 -11.966012 -10.901353 10.194002 19.161465 -6.062589 8.317537 4.439184 27.029425 6.0359697 -10.306291 -0.32541957 1.339726 9.589523 23.445312 -31.262869 -7.098262 23.98552 -17.879679 1.4485109 5.1190124 -0.23859106 -19.20291 4.4597697 -7.687652 7.222654 9.641235 22.606335 31.217373 -5.9819627 -22.305298 6.6423364 -10.53214 -12.473896 16.880812 0.6105289 14.117398 18.059956 -11.467433 13.393806 7.5834947 17.598148 -0.18951568 2.8878744 -4.469033 0.12887396 28.82966 10.003772 -16.948555 -17.725388 0.5033503 3.763113 -10.465555 1.932228 14.317966 6.868408 -3.6343558 -0.03930939 10.136158 13.905202 4.624041 25.50173 -0.3499255 -2.5382698 2.2116559 6.7492294 9.142763 10.279857 7.5328083 4.238007 -9.87117 -0.209484 7.894784 6.3894134 7.624808 -10.537959 1.3388798 -4.360659 3.251471 2.0611923 -7.032378 0.48888102 10.846665 -16.67198 1.0784035 -1.6486259 -6.044103 -6.4386454 19.766008 -7.3656197 -8.149899 14.216958 -11.025621 10.643069 -34.89331 5.0692897 -13.939577 1.0378007 -10.939018 11.573842 7.3575134 6.7083507 -7.085922 -11.84038 4.5121784 0.32501453 24.109995 -3.1120663 -14.644237 -6.1549144 -2.0698435 -3.391098 6.2704053 -7.2628107 7.01706 7.020545 -1.4348183 -2.9603071 -6.4406743 19.420153 14.767247 1.4475648 -1.7615135 1.6412016 6.2797565 -7.664157 14.627962 -13.942582 -14.460589 -7.3456855 6.2398343 -11.234683 -2.7231545 -9.348176 10.932061 -0.34119678 6.746475 -9.037604 16.058418 -8.358628 -8.925359 -4.021072 1.7488179 1.4649396 4.767953 27.618977 -6.066027 -8.83428 15.368504 -6.811299 -8.8010235 3.2974007 -8.218773 -0.16796938 17.527544 9.312138 3.8013186 -7.695203 13.480693 10.5748625 13.840329 1.9982321 13.68203 -4.304133 9.541139 -10.558726 4.507135 1.1405399 5.9595203 9.103748	1-alpha-linolenoyl-2-[(3E)-hexadecenoyl]-sn-glycero-3-phosphoglycerol is a phosphatidylglycerol (18:3/16:1) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol 18:3/16:1 and a L-alpha-phosphatidylglycerol.
87880	2.971298 7.4651675 -1.695967 -3.20878 0.4973597 -5.0126166 -11.119449 1.805972 -4.609767 3.8810647 7.414 -7.766693 -0.8082628 9.786469 2.2018304 1.1774745 4.389344 1.9013753 -10.420835 6.37123 -7.1994324 -1.4655417 -4.2022214 -7.161573 -4.334544 0.8458322 -1.4558352 10.85555 -2.86499 -4.1162214 2.5144794 -1.4296995 0.27796546 5.4813023 4.8138657 1.4134946 1.4824055 4.822535 -1.8683473 -2.0075595 -4.969932 1.9225838 3.1269395 -1.6978657 -0.68694603 -3.6125402 6.151288 -3.7843359 1.1096969 3.7799087 6.5672426 -1.9756777 4.139153 1.1878728 -0.6089523 -1.0683347 -1.3468925 -1.3404851 -5.5749087 -1.535839 0.071717456 -3.6799707 -1.6127918 8.667451 0.25727102 -2.1886203 -0.34244853 -0.9803803 0.73208374 0.9774442 -2.6063848 2.0727277 -1.7150154 0.31352827 -0.016977381 -0.19480301 -3.8237193 9.689233 6.1561475 5.729904 -0.8083328 -2.4554734 2.762159 4.3663607 -0.6110516 -4.5047383 4.0394573 -3.0349503 12.278647 -5.726666 -0.8658536 -4.426996 -0.92891383 -0.5490684 -0.85523593 4.8775225 -3.1081436 0.4872509 -2.6726007 -0.8091445 -1.4716666 -4.545865 -6.925276 -2.453322 5.101109 2.5689638 -0.8421902 -4.4194846 -3.090573 6.798448 -2.5582094 -5.250897 -3.1568637 -1.1193439 9.835012 -5.5981646 0.33779442 4.328105 6.27149 4.2818446 3.03093 -0.45569775 -7.2343454 0.7593109 9.083918 -9.4395895 9.820538 7.531 -0.14547095 3.7685826 5.435393 0.8063075 -10.756057 4.652682 9.75603 3.225902 2.0372815 -0.7565119 3.2618496 5.36812 -2.5063992 -0.7465496 -0.08613467 3.7618952 7.1715918 -4.9623504 -2.243477 5.4372067 -6.1113205 3.8684993 4.8236613 -0.5841694 -10.801348 0.30910408 -0.37831867 -1.1043035 5.402304 3.3206143 5.385978 -6.347518 -5.997558 -1.3353658 -8.119255 -4.029697 1.329485 -5.3386474 11.216342 5.095296 -4.238126 -2.2215362 -1.7482864 0.52781117 5.467465 -1.6327355 1.1472341 -2.2785585 2.0407643 3.781751 -4.260725 0.83917356 3.7836747 2.0074813 -4.441171 -0.42393088 6.8130417 -2.2915728 -2.949505 1.4937575 -0.99028677 2.6961253 7.721327 -0.038397223 -0.64430493 -2.7361653 -2.4787164 0.049280614 0.8667979 -1.1615535 0.1424756 1.4999669 6.0501623 -4.0875688 2.0832982 2.509273 2.696859 4.0201435 -0.23866668 -2.1514707 3.6612988 4.858062 1.0383186 2.891521 2.6481798 2.4695168 4.236533 4.288679 -0.40720236 -0.8280666 -3.6481652 -2.7905624 4.9435596 -10.666585 -5.2416606 -4.2214184 -8.176202 -1.7583807 1.5365666 -3.47139 -0.030032404 -1.3913593 1.2063981 4.2709417 3.7455528 -2.4428363 0.60070455 2.396225 1.6831408 2.2055426 0.635529 -1.8332604 -0.19002387 -6.914887 -2.2169402 0.6498819 -0.5789127 -1.824696 2.921461 1.4158006 -5.1541295 0.22990492 5.652605 4.5375457 6.0306687 -0.33204234 -3.213447 1.3546181 3.844936 -6.6028557 -2.0755317 -4.8246346 -1.8703098 -0.35138834 -7.2413526 1.8318037 -6.832986 -0.7289903 -3.120355 -2.4069233 4.3907657 4.564603 1.1887187 -3.9425728 -1.0859946 3.741734 13.603222 -4.2976313 1.3511971 -1.1584725 -1.8174928 -3.3383408 -6.5404935 -6.964845 -4.6162977 6.1382856 4.4562364 -4.4179144 0.1679473 -3.4487476 4.4916945 -0.63694465 1.1681705 0.5575636 11.378614 -5.456147 1.6925607 -7.567417 -0.13857506 -1.0145185 -0.7280757 4.835492	Optochin is a cinchona alkaloid consisting of 10,11-dihydrocinchonan bearing hydroxy and ethoxy substituents at positions 9 and 6' respectively. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It is a cinchona alkaloid and an aromatic ether. It derives from a cinchonan.
65083	-1.2318819 2.6076703 -2.1962633 -1.2933698 0.6457931 -4.8513517 -2.6976244 2.1388857 -0.5881931 1.2535025 2.214571 -4.2272696 0.39000672 2.8481743 2.7422223 -0.067222804 2.2464483 0.060374506 -5.740923 2.5722885 -2.0155165 -3.1808426 0.07228734 -3.730232 1.2252201 -0.14103541 -0.74576527 3.2425613 -1.6369163 -2.9788418 -0.40060467 -0.9024615 2.444475 3.2412627 0.34336442 3.2262938 0.36313495 1.5147963 1.0263582 0.55629015 -2.0990262 2.1353624 0.2616594 -2.5865037 -0.82128006 -0.3087625 3.4756277 -1.3234652 -0.48577386 3.0450745 3.1130211 0.017301753 1.2902435 1.8674214 -0.56404465 -0.072372615 -2.6880116 -2.5792778 -1.3242251 -1.2519279 -0.12694703 -1.7031547 0.07957052 0.50865376 -2.1259298 0.49068165 0.7882558 1.4448149 -1.5315025 2.5410411 2.2835665 0.37824416 -1.6026644 -0.17603493 -1.7151564 -1.8935437 -3.1724002 2.7807221 3.8539028 3.9763792 1.0127234 -2.9751682 -0.16002204 0.51124406 0.041280333 -1.1889004 -0.5902043 -0.10888461 3.2138348 -0.94589025 -1.0639359 -2.7486796 -0.17980742 1.2461827 0.7777248 0.5543703 1.214396 -1.3160399 -3.8254778 -0.53967184 -0.32118392 -2.662278 -3.4342756 -0.71885574 1.948296 -0.072322264 -0.0920298 -1.8211119 0.80486715 -0.25493273 -1.5881386 -1.2727945 -1.8209697 -1.0187972 4.10564 -1.686286 2.4367268 0.6776611 0.94520223 3.5653749 1.2447213 -1.1088299 -3.1299415 -1.18583 3.2227168 -1.7603401 3.2431 2.9701672 -1.4700503 1.0845165 2.2197847 1.6910348 -4.2367435 0.8494413 3.9105234 2.1275694 -1.5955963 -1.6972597 2.9562247 3.2145803 -0.8786788 -1.0706936 -0.4934703 1.4461046 5.188172 -3.75352 -1.4910411 1.6555208 -3.502287 1.1755484 4.3816466 -2.199762 -5.7754936 0.78904384 -0.9388564 1.226012 3.8951256 0.60262686 0.54141235 -3.3492765 -1.0977299 -1.1247444 -0.9599159 -1.490306 3.4289222 -2.7483563 6.1162815 2.212146 -1.9884577 -2.2390273 -0.0010211691 -0.48215872 3.9232264 -0.45741898 1.383706 -0.3744628 2.924903 1.0594916 -1.510385 0.48715246 3.180857 -1.8964686 -3.861836 -1.8734965 2.4224179 0.079722926 -3.2191577 0.69918007 0.29690126 0.8979397 4.3436193 -0.766448 0.4557001 0.16380051 -4.049012 -0.28115505 2.1082828 -0.662447 -0.3839397 -1.8427054 -1.0895069 -4.4017444 0.63892394 2.0168304 -0.46439108 0.3576958 1.7231162 -1.7779027 3.7252975 1.8915817 -1.0662535 4.253364 0.5601689 0.47455272 2.8374176 0.52137023 -1.4938605 1.8434737 0.83484983 -2.424071 0.9284067 -3.564313 -4.3164587 0.20109446 -3.931819 -0.34078705 1.8889065 -0.63442516 0.5307059 -2.0246162 1.8529453 5.585356 -0.30086017 -1.3343705 -1.4168005 0.75641745 -0.26491857 0.038759984 0.46656802 -1.2357489 0.37035802 -2.1319234 -2.0351298 1.374087 -0.50048095 -2.7734563 2.1405168 0.102239706 -1.3368528 1.107586 2.267583 2.999566 1.0595275 0.6035584 -1.8695105 0.82905155 1.7664666 -3.1748912 0.7993338 -3.2506263 -0.3176505 -2.4259498 -2.4627063 1.5460182 -2.9632874 -0.5749023 0.6133964 1.1572385 0.40494353 1.8308247 0.8728101 0.32184783 1.0777147 4.7022815 4.3538356 -1.939465 1.7863662 1.9192412 0.0173468 0.16736773 -3.1538043 -2.7692626 -0.31548432 2.5212235 2.1341324 -3.0379348 2.0719666 -0.05891245 1.6408942 -0.91654825 1.9342455 -0.39154744 2.8668635 -1.1387451 0.35332927 -3.0444582 1.7257174 -0.69560266 1.1952055 2.249228	3-amino-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional amino substitutent at position 3. It is an aminobenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-amino-4-hydroxybenzoate.
53355009	-0.41556787 4.3905315 -3.1612287 -3.0616972 -3.6731193 -5.7003846 -5.887769 1.1746922 -0.46748012 4.7300797 3.975055 -8.247576 0.770432 6.958817 1.8505439 -3.0905278 3.833661 -1.3376365 -9.701117 2.0809681 -3.4129963 -9.223874 -4.184421 -2.8787813 -3.5651312 0.96290827 -0.10732788 9.253501 -2.0357094 -6.27597 -0.6191485 -4.3847218 -1.1004215 5.263507 4.495484 4.7312107 -1.8550708 4.0442867 -1.3929751 2.8961565 -1.214439 0.5606736 4.0770297 -5.344968 -2.5713515 -3.576155 0.37745705 -0.68886876 -0.067307696 5.4367614 5.788699 -2.361651 3.1023912 2.9487598 1.0716028 1.6540425 -0.8642449 -1.2873554 -1.3982083 -1.1611369 1.3530015 -5.2931495 -2.6588295 5.796658 -1.0166316 -0.0071220025 3.9140353 7.1832757 -0.91484344 0.37564334 -1.5398648 2.1140559 -5.9491653 -0.92189646 0.8977503 -2.2104902 -3.5486357 7.2369256 3.4389274 6.38556 -0.6083944 -0.8504389 1.244338 6.184384 1.0164921 -3.760177 2.7595692 -2.4528894 9.308272 -4.441516 -0.948794 0.4625351 0.97440135 -0.8851619 -2.6121457 4.727368 1.3168766 3.7905126 -3.7590034 -1.4506484 -1.035756 -6.539091 -6.9229436 -1.5106184 4.771582 0.550009 0.03635952 -4.221876 -1.9918044 3.6941957 -3.7576463 -1.5849379 -4.5118413 -2.8508732 4.9294176 -0.66197604 0.8586731 -0.14815222 3.207222 5.567707 2.6554122 -0.14703529 -4.099072 -0.85723484 3.8172805 -8.006274 7.613682 3.5330508 -1.0080433 3.0128155 6.457638 0.7700048 -5.1063747 1.2703838 7.546108 2.723885 1.4287128 2.3545458 6.6889424 6.656782 -2.3451848 -0.8106669 -4.871551 2.3921802 3.9016337 -6.5890965 -3.1434085 1.0561858 -3.6190455 -1.8242462 -0.11673401 -2.2280853 -11.221695 2.1710858 0.61237407 -2.120343 4.992386 3.3202355 2.682003 -5.009498 -2.5773742 3.3402307 -1.1521404 -5.1247044 0.83732855 -1.2224563 7.3810596 3.4132366 -7.250524 -2.7005055 -1.2082577 4.7193866 2.5184176 0.8549627 -1.8358557 -3.8745754 3.112621 5.2693295 -2.7192159 -1.7002414 0.96710086 1.486489 -8.137289 -3.010463 2.5319214 -1.0966675 -8.968479 5.144235 1.9507909 3.2143388 4.181071 3.4209044 -0.037852965 -1.953829 0.6447749 -2.1272511 6.42954 -0.089046955 0.5465077 0.66955626 -1.9055649 -4.1304183 0.4798844 5.636829 -1.0496982 1.3204118 4.1832433 -2.3029342 4.7582526 3.4620366 0.67605126 3.197922 1.5834788 -4.1588283 2.4449651 0.39747795 -2.4525964 0.03572768 0.046091028 -0.848909 1.0904925 -3.8830757 -2.7819917 1.5507958 -6.1989217 -1.6798999 1.8005817 0.29249796 -0.56722283 -1.0514112 2.4737518 4.372973 1.8909731 -5.6870165 3.147913 0.9276228 2.1918147 -2.2126372 -0.7511963 -5.119282 -3.327846 1.4327399 -2.9538758 2.0832796 -1.6958696 -4.608898 0.3980467 0.25677413 -4.2103043 -3.308511 4.740933 1.4089566 -3.253306 0.4386353 -0.8627176 0.7627894 3.1185427 0.61399126 1.6191293 -1.4936571 -1.761777 -3.6398597 -3.9756455 2.1074002 -1.93273 0.6932137 2.121959 0.20729284 0.9675795 -0.88937235 1.7376641 -2.8771036 -1.12147 5.3038487 4.3387113 -1.7730637 1.6703168 5.130957 1.4072884 -3.5015535 -7.939846 -1.0195737 0.19728136 5.2719097 3.7328455 -1.8520076 -3.66891 1.8152499 4.960614 1.0153965 2.6172745 2.4326828 7.448437 -0.56947297 -2.3526857 -7.6703634 4.8688407 -0.41993275 -0.97588694 6.10681	Chermesinone A is an azaphilone that is 7,8-dihydro-6H-isochromene substituted by a hydroxy group at position 7, methyl groups at positions 3 and 7 and a 3-methyl-2-oxopentyl group at position 8. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as a Penicillium metabolite. It is an azaphilone, an enone, a member of isochromenes, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
62275	0.2320355 5.981992 -3.0962126 -2.9170046 2.306104 -3.49304 -7.4751124 4.7777414 -0.020278841 3.1031954 5.048131 -8.52644 0.02802211 10.6703415 2.3777514 -3.737305 1.5772951 0.14005104 -9.699785 2.1773195 -4.0985966 -0.7705122 -3.2775226 -2.5475466 -3.4803472 -0.34286126 -1.3266089 4.9257255 -0.71060896 -4.737082 1.6462747 2.1018147 2.2188501 4.2145767 2.8011134 2.012347 1.6415992 1.7380251 2.225949 -3.333086 0.07281542 2.7776523 -1.1390558 -2.3944013 -3.9351497 -0.32143006 5.923199 -1.9902518 2.565506 1.55933 4.2680345 -1.8568957 1.7832022 3.6057136 -0.9251038 -1.7366899 -0.50720996 -4.5082507 -5.018041 -2.6926918 -0.38676563 -0.74416524 1.148124 0.86353636 -3.2006922 -0.8398684 -1.0486722 2.85749 -1.4919176 2.3108466 0.00012211502 -1.1416976 -4.7954054 -2.0310848 -1.8120654 1.3055109 -3.7347183 4.4727116 6.1418104 4.9841475 1.2031342 -2.9059381 1.6542023 3.0836456 -2.694671 1.6335155 1.3389761 0.028820038 4.5603223 -5.0680547 -3.5686913 -4.278178 1.0492496 -1.2903734 0.4200203 2.0606081 -0.39140218 0.3912374 -2.4943922 1.288549 -2.4084556 -3.675743 -4.015734 0.7334755 2.10297 -0.2291669 3.010608 -1.0677888 -0.17900917 3.4980185 -2.8855145 -1.4394968 -4.2190866 -4.684147 7.520529 -2.6526215 4.0851655 2.8084786 4.2245216 4.6814547 3.901206 -2.370124 -6.845306 -0.7597041 5.9281354 -3.0400555 9.585062 3.100381 -0.026428994 3.0878553 3.3296323 1.1466292 -7.383179 2.459139 7.644573 2.3959014 0.011745229 -2.2674026 4.2662487 6.896156 -0.87188935 -2.335933 -0.43831152 4.459394 6.120699 -3.3070083 -3.4406898 4.765869 -7.6590276 -0.13547179 6.5624585 -1.6609545 -11.292501 0.43011045 -2.7498684 -1.9361849 3.097695 2.7602973 1.8158823 -6.2082057 0.86901766 -0.9870752 -7.5965705 -2.7224114 3.3118105 -6.158131 8.234436 4.1236906 -0.27332586 -1.789171 -0.7230152 -3.4247978 7.7003374 -1.7167355 3.2617507 -2.405897 1.7916055 -0.55748564 0.78749055 1.6594969 3.4924664 -1.5214355 0.78900224 -3.2909598 5.696023 -1.8003674 -4.227388 3.207215 -0.86004174 -1.0398729 8.958207 -2.2554488 -2.2887633 -2.5542855 -2.9928203 -1.9868019 -3.8773537 -3.8073876 0.46295467 -1.4997277 4.2717505 -4.6622167 0.6059302 1.9600496 -0.45190254 3.7504838 0.8785339 -3.5687084 8.162073 1.9471561 -0.46341375 6.9300227 3.3719473 8.771979 2.5606813 4.5861416 1.4630413 5.170887 -3.0012171 -2.22133 2.0052845 -13.721971 -5.7759566 -2.010778 -6.1416364 -0.52249396 5.4709425 -6.3947825 2.3134089 -4.7264223 -0.6625725 6.385119 0.32154778 -3.3549457 -1.0739427 1.7055248 0.7003608 0.114722654 3.928735 0.15394929 1.8528645 -6.7179985 -3.886632 0.12569538 0.1437935 -0.8963307 3.4165318 1.2290354 -1.4588536 0.5216339 2.4952383 3.3488526 5.50682 -0.37073323 -3.231547 1.8905092 1.1414472 -4.002806 0.32720774 -6.461283 -0.90780234 -1.8543869 -6.6511545 5.2508655 -4.414045 1.0499389 -2.7978048 0.78940386 -0.3697265 4.2962294 2.15881 0.4286248 1.9063615 4.4677877 8.461633 -5.106057 4.9257207 1.5244861 -1.2229434 -0.88505334 -2.3672204 -4.227939 -0.88162184 4.549114 1.6786302 -2.5951402 2.411579 -1.2306831 0.03822716 -3.1708488 1.199029 0.48644412 4.545588 -4.4459305 -0.37186486 -3.7093287 0.25681356 3.3501852 -2.560994 0.17777422	MeIQx is an imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by an amino group. A mutagenic compound found in cooked beef. It has a role as a mutagen, a carcinogenic agent, a genotoxin and a Maillard reaction product. It is an imidazoquinoxaline and an aromatic amine.
131708365	-8.004991 14.487052 -0.2892009 1.4181015 0.83244777 -53.671448 3.3633077 3.6781006 25.472301 10.894545 4.3447194 -13.805531 -20.817593 14.412919 18.179945 -11.882649 6.834925 -17.31184 -53.035828 29.737986 -22.636997 -32.924618 -20.236917 -14.55347 -16.435818 1.7046621 4.427797 15.728374 -6.89285 -10.413763 -1.366101 -2.3123498 5.7513704 26.941631 30.646002 8.009538 -11.021924 25.434153 2.7646418 -0.56726104 -21.782572 13.063428 1.3270271 5.997537 -10.736462 -2.5258942 4.370866 5.332778 -8.750666 46.39008 16.951736 0.5333121 26.465975 11.737244 28.16857 9.209913 -17.214315 21.04936 -10.254678 -7.534784 15.545547 -16.481693 -0.90150803 12.443629 -23.969038 3.6922028 12.7250395 11.755305 4.0974755 -10.602103 7.914974 4.0313053 -19.654835 6.414351 -3.598282 -21.12657 -42.567616 30.329945 9.403856 18.467194 -14.762688 -19.87041 -9.922079 11.757085 11.673721 -10.409821 3.8540106 10.178831 20.156275 -5.539283 -2.2415452 -2.5886796 -8.804164 13.6473875 -4.7141185 -9.326821 27.36425 -3.562904 -2.7260914 -4.602286 8.791231 -2.5300763 -34.333946 2.655668 19.681343 7.0174985 -9.64411 -6.515509 3.521083 8.708975 -28.290619 12.621796 8.337505 -6.055818 27.36305 -16.083397 -4.2127614 16.265278 18.565313 27.40504 24.576231 6.0399227 -26.259914 -20.978552 21.444511 -37.833378 42.25163 13.418708 -25.955675 17.908394 4.8480206 5.986356 -23.913269 37.65653 43.61495 9.033587 17.412077 -10.974084 32.296562 29.836197 -19.506912 -3.9772556 4.954271 6.551589 53.19632 -17.720009 -19.850994 33.760113 -21.094526 1.7213929 22.629486 -1.5993124 -9.214784 0.53359675 1.9383395 14.183053 40.49603 14.116194 38.341694 -7.003124 -38.35563 1.9135208 -22.683361 7.299636 11.375729 -9.990321 59.893345 14.954169 -31.463606 -6.8168917 23.928185 23.790586 22.19175 -2.317007 -7.0085135 4.9642806 34.4214 33.11304 -7.525626 -4.508154 -18.74377 14.546821 -26.264084 1.0134689 6.3204527 0.48364413 2.5679028 -13.621294 11.229636 -0.29834175 19.066006 15.435642 14.309285 19.005424 0.52274567 5.8711305 14.982692 3.0953302 1.6064539 1.3669478 -7.9169793 -15.4688225 19.055006 34.9466 11.676221 4.715289 -1.2055947 3.2766066 3.5758276 23.876673 -2.225473 -5.0425706 -16.836302 -6.6487837 -1.8195682 16.921986 -5.3175793 -8.159618 5.365242 -14.222777 -12.062575 -3.088461 -12.656797 21.465147 -8.771347 -26.08246 -18.932232 16.036547 11.19108 12.740522 1.816373 17.936016 5.737219 4.3760138 -3.791842 4.1546917 25.578646 -1.1235005 -34.795544 -15.117133 -7.0020814 -5.65609 -4.735186 -0.3181961 10.377475 1.7528813 13.703832 -19.289907 -11.287549 -9.885841 7.8441463 11.488712 -10.84525 13.20126 4.1534915 16.126167 4.2275233 -32.83391 -8.483129 8.015535 -11.631129 -14.176953 8.148304 -0.87029165 -0.359759 -15.881634 13.6445675 14.101901 17.383406 1.6267337 3.244296 -1.9930277 3.4491992 14.106792 36.201584 22.596554 -3.398011 -15.505773 19.220098 8.299804 -8.171065 -7.0288844 5.676069 10.2390995 29.943161 -26.443054 -4.355356 -8.335929 31.247816 8.8434725 21.899023 -23.2898 40.43625 -6.923521 3.7277582 -32.80261 -6.5575852 -12.4418 25.38979 10.539869	HP_dp05_0001 is a heparin pentasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranosyl, and beta-D-glucopyranuronic acid joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA. It is a heparin pentasaccharide, an amino pentasaccharide and an oligosaccharide sulfate.
86290053	-4.2090893 11.3301325 -1.0614069 -16.259857 -2.3686604 -24.127474 -0.23140238 10.64569 -10.003648 9.904533 11.736547 -19.62692 -1.9176594 -2.6939344 -1.3126917 -12.408834 0.4503978 -3.4436755 -24.739933 11.595797 -18.114986 -16.220316 -12.47698 -18.47397 -9.046627 10.540465 10.090054 10.627741 -5.5045877 -21.887693 0.47771105 -7.8571625 -0.3929354 19.160294 12.830197 10.440824 -5.4401283 15.349593 0.6981615 16.69896 -6.322592 -2.2796204 -5.357961 -2.732004 -20.6262 4.863751 2.2213113 3.928034 -8.482715 15.01863 17.011894 1.6641922 6.822849 12.10886 15.545082 -3.1521735 8.176553 0.8362145 -4.046428 -8.125752 0.49516478 -8.819204 16.510107 12.376179 -15.434672 10.69187 11.872149 4.9130335 -1.2816932 -1.4132808 2.724202 11.969246 -21.300095 2.5953627 -11.397569 -3.8681653 -12.710454 -0.31589508 10.015371 11.339753 -19.402742 -13.331112 -8.74335 13.170202 13.033417 -6.209121 9.963493 15.00082 17.073587 0.03444604 -2.8095217 2.124632 -2.614046 10.655924 -6.726563 6.0636983 6.522886 -3.7938862 -3.3060756 5.0052624 8.612545 1.118974 -14.8178005 -8.765064 0.94363606 -5.3804445 -4.263001 2.3705807 -1.5909098 20.035194 -17.017323 -6.620193 -18.237036 -1.8138785 9.403972 -7.22414 3.4326785 14.759682 5.825609 18.99266 12.808529 -3.1094937 -13.211784 -1.5353272 11.379372 -24.274086 29.2868 25.994907 -1.768975 15.049421 25.948711 0.7415525 -23.597925 22.277699 24.406792 -4.472027 -0.04290798 -3.4187772 32.86739 3.6090043 -9.940081 -3.8165135 6.7328415 13.636015 26.735197 -24.752167 -5.98251 18.84688 -17.304974 0.7633436 9.080192 -3.349355 -17.884415 7.781082 -2.6488984 -4.026958 21.779776 9.644914 22.423132 -11.534055 -23.382093 0.5254481 -18.470797 -13.726445 7.3315706 -16.50966 33.04656 15.840316 -15.2031555 3.9885476 0.50446326 12.981646 11.150452 5.3121066 -0.42708296 -11.710031 31.766153 26.932165 -25.178053 -22.48594 11.469258 -3.209999 -16.447624 7.1930437 12.445902 2.394495 -8.051835 7.4429545 7.7943096 8.960498 23.420033 16.502161 5.7164664 -6.143462 -4.9103146 3.708485 10.31402 7.730036 2.403862 -0.31498137 -6.318614 -12.805286 6.5897393 13.039811 2.2346132 -6.5295825 13.0572815 4.925297 9.126073 10.875334 4.5876026 6.7687693 8.111981 -0.7220242 9.613821 10.214863 -16.842117 3.807914 9.047711 -1.5351675 1.5079538 0.6786603 -12.146912 8.233864 -26.183098 -2.1286988 -4.840916 4.816985 -12.603143 8.343448 3.4700863 8.546255 -17.945515 -5.2090025 6.0181036 7.5029697 8.520383 -2.0052567 -6.0019727 0.06480408 8.427667 -1.345337 -5.2945333 -5.725012 5.191908 -6.111892 3.1392677 -2.2986581 -14.518749 7.819256 20.899864 8.473044 1.1912768 14.271946 -7.543887 1.312775 15.529553 -12.460519 2.123747 -3.5624576 3.765322 -14.711828 -3.0790913 0.9398404 3.6678934 5.0718884 10.559028 9.12883 18.411802 -5.084218 -5.614048 0.3766102 8.818995 10.838703 22.504623 1.4383949 -4.8384604 -2.7203853 -2.5752707 -3.571614 -14.762641 -0.92360944 -4.792153 3.3605747 18.03982 -2.8490553 3.8336666 1.6094054 9.994734 1.7914191 22.98822 -6.673289 18.319025 -10.939871 -2.4670725 -24.695404 3.7736402 4.8290615 18.2877 6.164153	Desferrialbomycin epsilon(3-) is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrialbomycin epsilon. It is a conjugate base of a desferrialbomycin epsilon.
1150567	0.1706132 6.3884864 -2.0542703 -3.0491216 -1.0506375 -5.4956293 -10.768932 0.8580755 -3.9513633 3.8575954 7.3404455 -8.043247 -0.8377805 13.314816 3.160722 -1.0544727 7.3199873 2.058894 -9.0885 7.5040836 -4.5965366 0.2826082 -4.2119303 -7.956022 -1.7155784 0.2050041 -1.7159978 13.330638 -3.1385324 -2.4491181 2.189117 -0.48756135 2.4344702 5.1476173 1.9331002 2.3149314 1.3447354 3.5273867 -2.081074 -2.7228146 -4.277679 1.9085236 4.2034864 -4.3274584 0.656653 -7.0521646 8.029015 -7.588677 0.42714483 3.461142 6.560621 -2.6314387 3.3684733 2.2317095 -3.0953023 2.183497 -3.3362343 -3.160968 -5.682045 -1.1762687 -1.8708218 -2.226136 -4.6964536 7.0888486 0.79279965 -1.6566817 -0.7520252 -0.11035128 0.81057686 3.5092528 -0.89729226 2.010366 -0.8796036 0.3642102 0.4435094 -3.5589213 -4.708502 12.986668 8.424116 9.611257 -1.7809618 -5.058479 0.6389179 3.197974 1.5715966 -4.64263 1.0450101 -5.0288935 14.552607 -6.4953766 -1.0331272 -4.9530916 -1.6388018 -0.43675607 -0.60215133 3.8881712 -3.3388944 0.058377072 -4.1003647 0.64497197 -1.5979054 -8.151663 -8.737269 -2.6134405 5.375881 4.5078835 -0.9589314 -8.628016 -0.53252417 5.558582 -2.8743331 -3.9640481 -3.5842733 -1.3992264 10.561415 -5.4048185 2.4237704 1.1713883 3.2827644 5.8712263 2.6927085 0.60127896 -5.2735195 0.51942176 9.871097 -11.404848 8.481865 6.5810866 -1.6287247 3.8560915 6.2052374 -0.20059967 -11.779552 4.496982 10.466282 4.6686587 1.6454281 -0.40943992 2.5606992 7.308995 -5.77269 -1.1990933 -0.6281519 4.4275947 8.012073 -6.286983 -4.096466 4.2076793 -6.3640018 3.9879441 7.6871133 -4.158989 -11.40643 1.9562156 -2.2944453 1.5178069 5.718769 0.3882721 3.6713486 -7.5523167 -6.8893337 -0.837064 -8.167446 -3.6799047 4.0708947 -6.187988 12.395282 5.7842817 -2.9816399 -3.769924 -1.3622892 -0.6230998 6.47781 -2.8048801 2.736474 -3.383014 2.401976 4.461315 -8.312794 1.3240747 7.245596 1.5727956 -6.1574574 -1.7905625 6.303286 -1.8249711 -4.055969 3.7622752 -0.84919703 3.2124302 5.026069 -2.346169 2.6999207 -2.509319 -6.0197215 -0.07745099 2.2748575 -1.9001106 1.3466429 1.4696841 4.752159 -7.1799603 3.1201668 3.9900937 3.2857604 3.1695771 -0.1581039 -1.7342918 2.6761806 5.2370543 -0.49202913 4.5576606 1.3285646 -0.91802865 6.2011805 1.1598734 -0.81430703 0.21620083 -2.4620981 -1.0411096 7.197877 -10.039668 -6.152743 -2.815212 -7.3957224 -3.5133717 5.563074 -4.028926 -1.2578815 -2.7388418 1.1358608 6.0638866 3.6320755 -2.5438175 -1.0040748 2.6170266 -1.7679237 2.0498328 0.6385926 -1.8991251 -1.4164848 -8.420421 -5.851468 -0.19539323 -2.3395014 -3.1911948 4.023684 1.3398777 -4.6252437 0.4914013 3.721358 6.806804 7.2525144 -0.47350764 -4.96764 0.7519882 4.4207454 -7.3323827 0.5044247 -7.0424724 -3.1038518 -3.6757362 -6.9202013 3.6668904 -8.258852 -2.8326602 -3.8503728 -0.19589834 2.1035714 5.884131 0.3308403 -4.2089696 -0.33874148 9.023655 13.072037 -6.08411 0.9975452 2.6270702 -2.0706027 -3.5794306 -12.815253 -8.940695 -9.043107 6.4555135 5.8504457 -5.837844 3.1174648 -1.3129368 8.132805 -0.2703883 0.5687808 -0.36854836 11.872176 -4.00008 2.7951164 -7.588345 1.2088227 -2.4317627 0.48552907 8.951467	(R)-donepezil is a 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has R configuration. It is a conjugate base of a (R)-donepezil(1+). It is an enantiomer of a (S)-donepezil.
16211025	-2.4850307 5.2576537 1.2108134 -1.2398537 0.31340677 -13.115343 -2.760858 2.0388713 5.1285105 2.736311 4.1982255 -8.036644 -4.1102443 10.101359 6.07069 -2.2835975 5.162615 -3.1356096 -17.62773 7.748395 -5.058823 -8.649709 -3.6059813 -5.543379 -2.6463876 0.86013085 -0.6492572 6.8563666 -0.85463274 -4.1830983 0.5749979 -1.5326595 4.5497704 5.6904635 7.433728 2.2256558 -1.1820815 5.9005833 1.8198537 -0.28417957 -5.8682146 1.9862212 -1.5199902 -3.9055898 0.68998915 -0.9954492 5.256744 -0.11811511 0.47341692 12.018997 6.68029 -0.9328872 6.0353117 2.447459 5.1787386 1.2636001 -5.4689603 0.57851696 -3.45134 -0.8267945 -0.3248055 -4.451676 -1.2822529 2.342382 -2.8620803 -0.73647195 2.0765572 3.5532053 -1.4452627 -1.3201313 2.3166854 0.8815776 -3.2759476 2.9936044 -1.1377258 -5.074757 -10.0282 11.169891 4.386551 5.033037 -1.7594273 -6.300138 -1.4255445 0.6054474 2.1806116 -1.651096 3.7476773 0.48499393 8.427534 -4.064548 -1.31495 -5.1500893 -1.3450863 0.6851282 0.8646038 -1.5688044 4.3814235 2.1430068 -2.918792 -1.100319 2.3516743 -4.8227077 -9.654986 -1.0777793 6.440003 2.9068055 0.2109058 -1.4048523 3.1847966 0.29209667 -6.023885 2.0847359 1.46593 -1.2709805 11.265925 -6.1830473 -1.7370193 0.33992004 5.655413 7.3176985 7.277913 1.1859409 -8.823922 -3.7565536 6.426473 -11.990151 8.665206 7.1157446 -8.149744 4.5198455 1.1070232 2.8551881 -8.703156 5.62862 15.191144 5.6849723 2.0862374 -4.225629 7.111076 10.050565 -5.5539727 -1.402828 1.2322705 5.108597 15.800556 -5.7061467 -4.1217523 6.8825507 -8.8790245 1.0680664 9.939998 -1.0393957 -12.593583 2.8260233 -3.0703928 4.5163846 10.630068 3.8969436 7.1222634 -6.3586454 -7.5622535 0.4104955 -4.943775 -2.7832112 8.582946 -2.9420054 17.922083 5.5473013 -5.3172503 -2.7018409 3.3426871 5.091064 7.5161924 -2.8483875 0.73940206 -0.10406619 7.972854 4.8400874 -3.637759 1.8948989 -1.4689445 -0.3982121 -9.544933 -2.021063 2.652626 -2.0134952 -2.2869642 -1.4766333 1.0985905 -0.06839241 6.8395014 0.9949448 0.9438782 3.5900488 -4.416255 2.7560918 3.406561 -0.39893657 -0.8991456 -0.5798935 1.3888872 -5.8222647 3.846324 7.818346 1.4497565 -0.3127236 -2.338611 -1.2148421 3.2196627 5.5197577 -0.52217454 2.954482 -3.1153922 -1.4058822 0.4829379 4.212077 -1.680983 3.5442715 0.9350171 -5.3070135 0.47540972 -7.119449 -4.1423755 1.9281726 -5.1756763 -5.4114795 0.87062955 -0.89372826 4.0188327 -2.2108274 3.3710067 7.6127615 3.5751746 -0.05686765 -4.373033 -0.40255287 3.854095 1.7572451 -5.3509007 -3.9078069 -0.6812352 -5.9145 -4.8578978 -0.46642083 4.6392617 -0.0461805 2.7871954 -2.5982618 -4.336728 0.18340771 2.633317 5.6207213 0.24547812 2.7107565 0.3064506 3.778801 1.6207399 -9.168991 -2.183218 -2.9341743 -3.2616627 -5.032652 -0.8186958 3.9086418 -3.8555007 -2.098566 1.4665742 1.4083503 4.050126 3.2171876 3.2250004 -1.3607537 0.32858312 6.6689167 13.362795 4.8560724 2.6565526 0.63381225 3.735551 1.7024391 -5.0149293 -6.335171 -2.9196954 4.3623137 7.6375313 -6.49291 -0.768548 -2.6426764 9.71956 2.8801563 1.9683324 -2.1084929 12.307013 -2.367972 3.5920973 -8.40206 0.071331345 -2.8059406 5.0516806 3.58535	Esculin hydrate is a hydrate that is the monohydrate form of anhydrous esculin. It has a role as an antioxidant. It contains an esculin.
71384	0.84652346 8.608935 -5.57765 -0.39535463 -5.240206 -1.6438439 -6.0109453 0.79967064 -0.1787734 -0.87817013 2.2770329 -7.2081933 -0.78852427 9.813831 -4.060214 1.1100643 4.538815 4.537555 -3.149499 2.5804746 -3.5775378 2.8873496 -4.716564 -3.7723699 -3.6844091 -2.3970652 -1.363507 6.324379 -3.5374656 -1.3079044 0.13154995 -2.7534842 2.1398823 4.6084514 3.2198288 2.1655588 0.31746253 -1.5583472 -4.4964576 -0.29662016 0.7316477 -1.1504935 -0.34718257 -1.5790977 -3.3675234 -1.9505309 2.989489 -1.2505479 0.21823874 -3.062223 5.049371 -1.8978256 0.32095996 2.2995758 -3.9224613 -1.3430212 1.9318609 -3.7615619 -2.882911 -2.0255945 -1.2348017 -0.73670465 -1.71094 3.710388 -1.3497684 0.25074708 1.9072666 5.5806274 -1.9370633 1.4170192 0.04240172 2.9985983 0.33160448 -3.6085048 1.8008418 -5.158765 -2.9052172 6.436425 7.8669677 7.384468 -0.1230091 -4.9633923 1.0384791 7.522424 0.18985382 -3.2968922 3.1261394 0.5454185 10.636074 -7.1926603 -2.4286084 -1.6475198 -0.52785593 0.13359764 -6.9701886 6.2634687 -2.6203442 -0.37050655 -3.552554 1.6138215 -1.6562214 -4.4238086 -6.3071947 -1.3650713 3.8258297 -0.43137047 0.528345 -1.7099876 -2.951068 6.17357 -2.1480756 -4.8469605 -2.030192 0.26554716 6.794409 -1.234516 -1.2930512 -0.8391479 4.0325446 4.182722 0.46917206 -1.1262199 -7.7486076 -0.21002439 4.256633 -5.371659 8.991696 5.440616 2.9108193 5.943631 5.306423 -3.5037203 -6.492984 1.5469155 9.181089 0.9633418 5.511962 3.6146953 3.4271958 5.616162 -1.3186076 -1.5664012 1.3606683 5.330178 4.0220633 -0.39859384 -3.3226411 6.49076 -1.7594129 -1.4127499 1.6638571 -0.73933566 -9.439858 -1.4289019 -0.40354636 -3.232836 4.068839 1.7368742 2.0457513 -3.1252816 -1.6287425 2.2590952 -10.597752 -3.3701148 -0.91767484 -5.359424 8.341392 1.8587651 -1.7890385 -3.9931417 -4.2706485 0.96665996 5.0917034 -2.642889 0.27355802 -2.8833144 0.37056002 5.849271 -2.3473291 3.125258 1.991053 -0.15909216 -4.011237 -2.9572873 4.595776 -4.0080447 -0.94866455 6.062673 2.2324078 2.22287 8.190941 4.464798 3.6081796 -3.5348296 -4.543468 2.024997 2.2114775 -1.8476739 -1.0394986 0.56845784 2.1716638 -5.1497464 1.8625153 3.4690402 3.2197623 4.6075597 3.4933782 -4.9392896 2.9329748 2.8257473 4.853148 2.2132823 2.9233806 2.4890308 3.4923055 0.5661498 1.3813806 -0.90882945 -4.4092073 0.7718774 4.764283 -9.834029 -2.208474 -4.954149 -5.6081257 -3.4164753 3.3467553 -5.4028516 -2.3666296 -2.9545856 -0.25032127 2.3351984 2.7273421 -0.3229344 2.5378704 -0.06583482 0.8370687 1.5530005 3.321619 -0.7715099 -0.1590856 -8.753996 -5.583449 0.25754407 -0.7136993 -2.8420484 3.799871 3.5740933 -0.8008245 1.1116639 9.409326 4.2448535 1.8820989 0.31186235 -4.53795 0.73158365 4.0236316 -3.7670333 0.40286607 -3.0633752 -0.15722676 -3.3475099 -6.499974 2.635832 -5.7836733 -1.1539022 -0.5969722 0.8305532 2.3984616 0.8614805 1.4706819 -2.327795 -2.9517977 5.5225897 5.48787 -2.1151624 1.3591921 -0.19578484 -5.705798 -6.074555 -9.500951 -2.3536723 -5.5365486 2.3818436 4.238395 -3.6860263 -4.2137513 1.8160127 2.7994184 0.07718702 -0.008373313 -0.26713997 8.065112 -4.865673 2.2625327 -3.925098 1.4429051 -2.8829966 0.52934104 1.6411948	(+)-dexrazoxane is a razoxane. It has a role as a chelator, an antineoplastic agent, a cardiovascular drug and an immunosuppressive agent.
118987329	0.05525767 4.1233416 0.7588062 -4.243999 -0.34423307 -5.1055055 -0.93943983 2.6609292 -4.3048615 2.5879424 4.041829 -8.197962 0.5863637 -0.32483405 -1.2051845 -3.178849 -1.7990873 -0.4903995 -7.728852 3.2317886 -5.6886983 -4.3717737 -2.7390316 -7.3627906 -1.9892628 4.2579436 1.2695291 4.3647037 -3.6328435 -6.3069043 -0.6878027 -2.986253 -0.18607138 5.99879 4.9879575 4.0531683 -3.5583415 6.2232795 -0.37747905 4.8997383 -2.3540127 -3.7518916 0.28036493 -0.49458104 -7.195039 1.3386822 0.01914654 2.078593 -2.0193133 5.0449705 4.2702165 1.560416 1.7408886 3.5385299 3.043036 -1.460437 2.7853281 -0.057203054 -0.5156253 -3.3970358 -2.3081722 -7.1907344 4.431356 8.770369 -1.3532631 2.351074 1.7674018 0.07682899 -1.2086269 0.25865453 1.4388456 2.7091067 -4.199984 1.0131109 -3.1605463 0.47601974 -1.8766963 3.422399 -0.43739355 2.2386696 -5.372219 -1.1554801 0.32128024 4.446085 2.4039068 -2.6690252 1.8030441 2.6378617 6.4149094 -1.1285022 -0.119483136 0.83269846 1.2870609 1.0221314 0.17844412 1.7519588 0.11482002 -0.6263186 -0.94355226 2.5824616 3.5944588 3.6466408 -3.3286715 -2.2345488 -2.457173 0.17994556 -0.7503061 3.722589 -0.7936375 4.105548 -2.8665051 -1.5355132 -5.4298935 -1.6697941 -0.28598607 -1.4742961 -0.57533365 2.9837983 3.7996333 6.0131063 3.3142645 2.8064435 -5.4244585 -0.18571587 0.73929167 -4.8794074 6.285046 6.9108257 -2.1239064 1.2323472 7.236837 -0.62760735 -3.889771 3.676018 5.3898883 -1.7356808 -0.6907772 1.3332566 10.38392 -0.078947246 -3.1657674 1.2006583 1.8449953 4.87713 8.525811 -8.042117 -3.4144228 5.8725643 -3.668771 2.6661177 1.8115008 -0.6422399 -5.9172544 2.8854535 -0.8904423 1.6796523 4.386426 5.779722 6.323566 -1.7430704 -6.1153193 0.9913817 -2.5813353 -4.665517 2.2902334 -2.8716884 8.014221 3.9541984 -2.4712172 3.0504684 -0.27923542 5.2716684 0.66705245 -0.3032043 -1.8434271 -0.71510595 10.448376 4.9593325 -6.3749914 -9.021939 1.5686921 -1.3557284 -4.994227 1.5886704 5.0273805 3.8074474 -1.6142439 -0.5969488 4.3991327 3.924401 3.7425647 7.365955 -0.27133074 -2.6627042 -0.69040036 2.3305235 1.1709256 2.7689986 2.6069016 -1.3636307 -3.0317597 -0.8650272 2.6846194 3.1723127 1.9019197 -2.4838243 0.58877987 -1.0217334 2.4366543 1.2234137 0.5120269 0.86608124 1.1941848 -2.1469278 1.4901006 1.7152894 -4.8729477 0.36828864 5.246936 -1.413504 -2.0512269 2.4937143 -2.4112601 4.1025496 -10.895672 0.66913784 -4.327141 0.8473578 -4.395463 4.2832375 1.1174928 3.2468915 -3.4853423 -2.8202498 2.04438 -0.3649501 4.8331213 -0.032287985 -2.7624896 -1.3165627 0.2686014 -1.6123875 1.1624302 -1.637172 2.7663174 -0.31506398 0.13472062 -3.086844 -4.4184175 2.3167822 5.3172703 1.4966415 -0.06388694 3.4579835 0.27612743 -1.4248784 5.110505 -4.5104966 -2.6032093 -0.45082885 1.1709262 -4.337482 -1.7440649 -1.4673052 3.8278224 1.2882463 5.5502777 -0.830256 6.70628 -2.7136822 -1.7762555 -1.3809463 1.0507035 2.0285664 6.05694 4.01877 -1.0294211 -1.3999118 1.9467611 -2.5149822 -3.7889094 -0.58787894 -0.4361602 0.8814038 7.3426676 0.17504105 -0.5415582 0.6126802 5.020846 2.1809416 7.0634966 0.38187674 5.1595936 -3.856329 0.6293281 -6.782642 0.9652353 1.0581199 3.5642667 2.8637557	S-(1,4-dihydroxynonan-3-yl)-L-cysteine is an L-cysteine derivative in which the sulfur atom carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with L-cysteine, the sulfur atom of cysteine reacting with the double bond function of HNE via formation of a Michael adduct.
32743	0.3238706 1.3845147 -0.3335901 -1.223123 -1.9291143 -0.5204072 -0.8095137 1.4327084 -1.7718318 2.3294048 1.1191411 -1.012454 1.1994071 0.9012657 -0.055332787 -0.49236804 2.6470404 -0.7627765 -1.6293995 1.6167963 -1.2360017 -0.769737 -1.3449246 -2.3263898 -1.3762944 -0.561808 0.68821573 2.131443 -1.3349218 -1.4631426 -0.9291086 -0.8240656 -0.3408591 1.8826461 1.8272977 1.3205274 -0.3891043 2.8067665 -0.06365237 1.886339 -0.95792365 -0.83201414 0.6846781 0.53591156 -1.1097128 -0.20159388 0.0043884963 -0.38519484 -1.2082689 1.1782296 1.6156521 0.06048405 1.3873925 2.2954752 0.50678957 0.8863028 -0.28128085 1.1982205 0.29311293 -0.4085634 0.37218764 -1.3661399 -0.31639332 3.5032153 -0.34494054 0.6159175 0.66101927 -0.46588027 1.7518883 -0.89299464 1.6462929 0.86166495 -0.9178884 0.32911557 -0.33948255 -0.5463789 -2.0982308 1.5353914 1.0375508 1.4677489 -1.1366434 -0.9999309 0.10828117 1.9302422 0.9693132 -0.68619555 -1.5277605 0.5842445 1.4683551 -0.6945363 -0.9411112 1.9241707 0.7850833 1.527139 -0.2448702 -0.38712466 0.063642405 -1.6058387 -0.50737655 0.016196743 1.2829475 -0.4793295 -1.6869501 -0.9553869 -2.0146961 0.40801674 -0.6323693 -0.4927992 0.47121668 0.96451527 -0.26358926 -0.5939732 -2.4151266 -0.6636621 -1.7789856 -0.52217966 -0.918586 0.410714 0.85359377 1.7004709 0.5977116 0.34629622 -0.48563743 -0.90653014 0.7214752 -1.5117922 0.620367 0.6434445 -1.013333 -0.30722508 0.7645038 -1.6757877 -2.096075 0.60800785 1.1993272 -0.37368998 0.17794868 -0.039864447 3.8336754 0.6442305 -0.8979476 -0.060758427 0.27583262 1.5758729 2.318308 -2.7136443 -1.3481619 2.0139935 -1.8224256 1.0114326 -0.6142436 -0.3818332 -2.5916994 1.0849073 1.3679936 -0.021328464 0.45604125 2.7914631 3.184051 -0.56969076 -2.4619758 1.2977395 -0.25220758 -1.1137208 -0.12308023 -0.35631114 1.7323008 1.5380336 -0.7106639 0.8864957 -0.25994372 0.5676829 0.16361985 -0.74697626 0.077774994 0.055305377 3.3523529 0.83812624 -0.30750275 -0.14150503 1.3923986 -0.624995 -0.8785867 0.7241554 2.6410294 0.03773001 -3.039844 -0.60262394 0.48298287 0.71108574 3.0002112 1.7732035 0.3956679 -0.6513346 -0.5252414 1.6614078 2.6332293 0.7545128 1.8147185 0.021541767 -2.0490181 -0.24963039 1.2263691 1.324539 -1.4454968 -1.5023636 0.86903656 -1.08804 0.60801244 0.77242243 0.15158695 1.5047524 0.4940716 -1.7229892 2.3098083 -1.2073252 -1.1364753 -2.4264247 2.1449842 -0.017738972 -0.37536028 3.1053874 -1.2702105 2.4446676 -3.6351933 1.195954 -0.8760736 1.0513762 -1.6449091 0.31348437 0.3757886 -0.46565247 0.61564505 -1.7106754 0.7918127 0.11915673 1.7852793 -0.38499457 -1.6617601 -1.2240106 0.4631384 0.03900692 0.84336615 -0.84153 0.10626281 -0.787087 -0.07777096 -0.5276631 -1.4474138 0.5181321 1.7740179 0.9570787 -0.6567783 -0.27272952 1.0841095 -0.875056 2.4935842 -1.6036586 -0.8585467 -1.3743836 0.50634784 -1.2882216 -1.1818354 -2.1615038 -1.591221 0.503301 2.1372569 -0.5552165 1.3433084 -0.34572816 -1.9937942 0.31305647 1.303583 1.6590681 0.058810674 0.08581886 -0.049990267 1.530354 0.09976646 -1.7524798 -3.382401 0.22973482 -0.7016022 -0.025088556 0.58948404 -0.99556506 -0.547382 -0.84993386 1.6272346 0.6273562 2.2609131 -0.52403474 2.1232944 0.51200086 0.13451043 -0.717017 0.47947842 -0.04316689 1.140077 1.8699293	But-3-enoic acid is that isomer of butenoic acid having the double bond at position C-3. It is a conjugate acid of a but-3-enoate.
5280651	2.8710997 9.329184 -4.099446 -14.765424 -6.1219482 -8.352292 -4.0705085 10.976792 -4.784055 15.308158 14.110112 -9.939856 11.21679 7.5970483 7.0837517 -12.860811 9.313405 2.14883 -25.4027 -7.7817507 -0.68715334 -11.625014 -10.656694 -16.750216 -9.928866 -1.7678229 4.6331787 30.367403 -9.945278 -11.897029 -3.7335317 0.79152423 5.5109196 4.8571362 19.946808 9.175107 0.57687217 10.831288 0.09975158 -1.5589454 8.368181 -4.5169787 -1.8749943 -15.344246 -17.933607 6.984327 1.7332513 2.7044954 -2.4024596 7.9421263 16.046053 -7.5040565 16.203884 17.31561 12.857499 -6.9132233 -6.5546136 -5.640889 -4.84733 -14.543752 9.899119 -12.690473 4.375003 23.250078 -8.153068 7.488721 4.9843163 -7.1268945 16.93681 0.21183982 9.376344 9.406062 -24.1623 6.3975697 -4.7688894 2.461523 -14.600983 6.5435214 7.60449 -8.564587 -11.169948 -0.7334156 -5.8730316 7.166795 1.8186953 0.08177197 5.7701225 -3.7394667 14.275979 -5.548869 -3.2108672 5.9382243 18.641829 2.0128264 -2.1038628 -0.48228967 14.233429 -1.2235708 9.844894 -2.8108463 9.154066 1.1304042 -15.449805 -8.684691 -9.900786 7.297698 -0.9416953 -3.4549766 12.44054 11.54493 -9.327861 3.5657432 -20.515455 -2.774814 -3.246591 -7.315281 -9.093014 5.3781357 11.312378 21.81201 18.363485 3.573611 9.863673 8.505911 3.932584 -29.297405 18.968504 18.6635 -3.757572 18.556442 11.9159775 -2.670599 -19.216637 12.975523 20.560202 -4.8818436 2.0534272 6.7447443 35.810978 18.094841 -12.398102 0.4506557 -3.3974853 14.270867 14.099176 -43.965202 -5.3211503 10.643685 -28.096468 5.3095427 -7.1126704 -0.19476141 -31.179115 11.749899 6.7384977 -1.3989382 14.172232 25.587801 31.646349 -12.77622 -27.021046 7.563362 -9.396325 -16.288607 6.0945134 -3.324813 7.223009 18.493084 -14.928028 3.8843455 9.92492 21.171562 -0.26849544 5.925519 -12.129787 -7.334702 25.546185 16.650513 -8.306228 -10.102627 -1.0519284 0.31965867 -14.760439 -1.9238207 17.702301 6.259283 -6.704984 -0.24465132 0.8024317 2.889019 2.2484329 25.924202 9.793533 -8.46937 1.7284356 5.1218977 14.731831 0.5158378 1.3445258 8.178582 -5.0997596 -0.17483737 11.973181 11.502108 -0.16991332 -3.1697955 4.2948685 -6.7740383 7.0528183 4.4128666 -10.809628 7.025651 0.12594655 -16.744991 7.433202 -4.068273 4.746758 -0.08046745 18.919334 -3.489228 -3.112041 16.046793 -13.197231 10.040306 -23.39376 8.93699 -8.509438 5.7830105 -1.2282757 4.6847506 2.4805043 6.2499804 -9.158334 -10.636198 4.9342613 1.8061079 9.4482355 -11.844204 -9.73567 -16.005482 -2.4860935 8.070794 0.7349252 -8.107908 -1.2519786 6.144812 -1.8576548 -1.3623003 -5.3967896 15.149493 6.413302 -1.4520931 1.7244029 2.6744182 3.7323294 -4.386458 9.061744 -14.286278 -6.573961 -4.2821317 -4.2032166 -19.94517 -8.453991 -0.44261873 3.1824708 11.498442 9.008463 5.3047123 8.289088 -6.4984818 -9.110014 -3.052405 9.955 2.1854186 3.384448 16.263168 -2.6834147 -2.3807464 7.9822407 0.587941 -16.852575 15.72337 -14.456749 -4.211211 12.255272 -5.521353 -1.2510718 -4.44692 19.606628 13.042662 15.7683525 3.9570243 10.345792 3.743839 -0.55908126 -11.743717 1.7250717 9.981763 6.8876595 5.8477654	Octaprenyl diphosphate is a polyprenol diphosphate compound having eight prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
7288	1.0176345 0.3089504 0.26384124 -1.4213531 -0.40521264 -0.5202816 0.1193884 0.8672093 -2.2431507 1.446917 2.3105025 -2.244502 0.55753267 -0.90052927 -0.6950619 -0.9968574 0.59830564 -0.064962834 -1.3594277 0.7467941 -0.9335377 -2.143925 0.065401524 -1.6414773 -0.20937991 0.19562116 0.5379982 1.6874259 -0.51078457 -2.572292 0.045409672 -2.0685914 -1.4007231 1.7660681 0.9588994 1.7700377 -0.08531937 2.5166476 0.108640686 2.0005178 -0.7658574 0.31310406 0.48208573 -1.0127608 -1.3188812 0.5423049 -0.17022441 -0.02292408 -0.21918856 1.8614963 1.665674 0.43863878 0.5821589 1.4103658 0.20573574 -0.31829575 0.6999794 -0.9942818 -0.33675557 -0.60453224 0.36381432 -2.178328 0.8920185 2.94093 0.26978528 0.6988759 0.48042613 -0.28490168 0.81075937 0.1252861 -0.57643324 -0.116580546 -1.538122 0.52358013 0.12224591 -0.05915509 -0.91239023 0.9837732 0.46977967 0.30356354 -0.84973955 -0.5747098 -0.2365159 1.8331672 1.1171242 -0.7279179 0.49153924 0.11539113 2.5783901 -0.5157407 0.2493629 2.044774 0.04152921 1.0359324 -0.22465487 1.3504544 0.82851285 0.15901273 0.7518174 -0.60172987 0.3057245 -0.5391654 -0.915735 -0.61588126 -1.8536185 0.348287 -0.13591948 -1.1714563 -0.54933965 2.4606092 -1.1986201 -0.41123486 -2.9262013 -0.41732997 0.26021498 0.40331668 0.51296717 2.0713527 0.21167842 1.3143555 1.5287172 0.06812089 -0.5119634 -0.4144409 0.9183323 -2.182123 2.0171695 2.362465 0.7869942 1.8639935 2.679345 -0.3103888 -2.9748235 2.718643 1.1026114 0.3647082 0.71760756 0.76351726 3.4786015 1.2798132 -0.92430145 0.58430064 -1.637352 0.40219948 1.4522548 -3.2351704 -0.7773848 1.4106402 -0.25809324 1.128749 -0.933513 0.44584137 -2.0568871 0.17966963 -0.07396277 -0.33464164 1.1616931 1.2682731 2.6746385 -1.2841058 -2.6288385 -0.010145359 -1.2780114 -1.5990976 0.4182287 -0.51805437 2.0123286 1.5470283 -3.165676 1.1807286 1.4771068 2.6033282 1.0162961 1.6166265 -0.81026864 0.008353755 2.8206356 2.372993 -1.2282686 -2.0426967 0.7403971 0.57895374 -1.6728909 1.0697316 1.4990549 0.37285805 -1.7547799 1.1165383 -0.57570696 0.7904898 0.7584448 1.69958 0.48420507 -0.3535024 0.44496843 -0.60953397 1.8817273 1.0756078 0.020611998 0.40483332 -1.3769821 -0.5952071 0.1847351 1.1695876 -0.14115646 -0.30109388 0.6217869 0.55150026 0.26788807 1.538909 -0.8885977 -0.5531641 1.5248284 -1.3116454 1.0692794 0.033087462 -1.5365734 -1.7202196 0.44604927 -0.27381426 -0.5581184 2.3116927 -1.6258289 1.1326295 -3.039425 1.4354308 -0.6566707 1.238491 -1.1894354 0.0737828 1.6352446 0.46130365 -1.0009322 -1.7753894 0.68826497 0.93631685 1.3925407 -0.65514374 -1.6395532 -1.0615023 0.31325218 0.9883528 0.6478621 0.65596044 0.15312824 -0.9047942 0.591437 0.25104845 -1.4206682 0.47201976 1.6105895 0.5576278 -0.48264706 -0.75649 -0.004189238 -0.7141062 0.9341424 0.48617584 -0.28303367 -1.1996182 0.41169518 -0.9466991 -0.85006917 -0.8124918 0.9054699 0.67457163 0.28704515 -0.8330958 1.4151912 -0.598593 -0.03896667 -1.157872 0.9733006 0.8010045 0.48977745 0.20683992 -0.86035913 -0.49195707 0.894314 -0.27008504 -1.4078454 0.912552 0.15326981 0.63644415 1.0764749 0.6553862 1.3419741 -1.0547273 0.65669656 0.23343435 2.0688906 0.2771653 1.4787196 -0.9750892 0.30108142 -2.7911901 0.44013128 0.21463673 0.06092906 2.1309416	Pentan-3-one is a pentanone that is pentane carrying an oxo group at position 3. It has been isolated from Triatoma brasiliensis and Triatoma infestans. It has a role as an animal metabolite.
25244228	2.2178648 2.078898 2.4463568 -4.3507433 -3.8737948 -5.596684 -0.36325377 3.3902912 -2.2838988 3.3243709 4.007002 -2.6701777 1.2165442 -3.5320253 -1.6375289 -4.844805 0.3525583 0.35999465 -2.8859951 1.0655868 -4.3892426 -4.974496 -2.7554922 -6.8503995 -2.2233484 3.3039324 3.5218148 5.619799 -2.8913624 -5.0684094 -4.0059156 -5.2467093 1.2543604 3.6812842 3.269543 2.3161001 -0.69070286 5.295658 0.8152268 7.994678 -2.740619 -1.8640461 1.326105 -0.7616886 -3.9403696 2.4103937 -0.47884774 -0.08358729 -3.2117858 0.08777249 6.1751294 0.21739353 3.1776264 5.175815 3.3790486 0.008963838 1.4001427 -1.787283 -0.7952641 -0.6164022 1.3445289 -2.5492532 -0.8116072 2.6492195 -0.7857691 1.5959039 2.31864 0.09386587 3.9016314 -2.449452 3.2060492 3.5000606 -5.4390755 -1.358542 -4.416004 -2.7356052 -3.8688471 -0.16508847 0.0041554235 1.2793496 -3.2268834 -5.474972 -1.9926002 1.1007714 2.4134269 -1.1959777 -2.7189276 4.0259333 0.6472668 0.40934834 -0.4546827 3.3499763 0.8443208 2.786208 -2.5489364 0.5020453 2.5030339 -2.0094373 -1.4832072 0.22710437 3.398307 -1.3182156 -2.860579 -3.2196794 -4.7967215 0.43247098 -1.0114284 -2.6947927 1.890231 3.650968 -1.2592385 0.7546188 -4.792052 -0.09608093 1.5648834 0.22472164 1.4219841 0.53193957 2.38209 3.3875203 5.3084145 -2.1433153 -1.4783875 -2.1294856 0.5782161 -5.1253433 4.563588 4.802775 0.30149707 1.6320394 3.9301813 -2.4759045 -4.269377 2.4165728 2.978696 1.2930204 1.3983161 -0.9872699 8.808643 0.6760354 -0.6357215 0.3860227 -0.39728475 5.5053988 5.5777993 -7.94126 -0.91962713 4.057082 0.019374996 0.907633 -0.49368995 0.53414 -4.254223 -1.4208522 0.6473732 0.7121586 4.417196 2.9981914 5.512666 -0.8081216 -8.379762 2.7593555 -0.24336787 -4.1379766 2.1563168 -4.989393 3.6521995 4.718479 -4.6121917 2.8407297 0.36250338 3.1584208 0.621859 1.6247433 -0.02491371 -1.3022927 5.0656137 3.8055298 -0.7622409 -5.4452114 4.4760017 -0.82496953 -4.4192743 1.3344665 1.3534735 -0.39892823 -4.7464824 2.1917725 0.93247133 3.5971777 4.8395233 6.771405 1.0909579 0.11846961 -4.233182 1.3529891 4.010361 2.1553824 0.8063055 -1.3518987 -5.941095 -0.30951372 2.2184157 5.208166 -1.241704 -3.3249772 3.2062056 1.2650965 2.600496 2.50331 -1.9082587 0.12698635 1.3258995 -2.7247663 4.831007 -2.5675874 -5.0431 -3.83386 3.9850264 1.3055916 0.87380886 3.8467152 -5.1136417 3.2234814 -7.7358284 0.9577973 0.9053995 2.2629402 -3.601896 1.0828487 0.19354078 2.3187046 -4.193303 -2.673545 1.7704824 -0.34115958 4.4136143 -2.81668 -1.8266546 -0.030894108 2.7834733 -0.0860648 -1.6403911 -1.8367417 2.181927 -2.0235367 0.75690764 2.2793176 -2.5533874 1.2014418 5.1940885 1.0244703 -1.7768135 1.234827 -0.7608923 -0.04542742 4.900913 -3.0124624 -0.47150674 -3.995671 1.910256 -5.3764963 0.7034816 -1.7835852 -0.17618081 2.053524 0.62351894 -0.6705021 3.955571 -3.3085525 -2.7993405 1.39287 6.7436023 5.751457 1.412058 2.6659892 1.3525596 -1.3687854 -2.3065937 -1.5142438 -4.115766 1.7572968 -1.9561836 -3.3822231 2.6248035 0.1496661 1.1654664 -0.9253208 1.9013891 0.9683649 9.094646 1.6672698 2.1709435 -0.9683387 0.24216072 -3.8987484 0.9480694 0.7177592 5.9886312 2.7456403	Cis-trihomoaconitate(3-) is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of cis-trihomoaconitic acid; major species at pH 7.3. It is a conjugate base of a cis-trihomoaconitic acid.
45105199	5.0657935 7.9215016 1.4938414 -6.621264 -2.8320107 -6.283659 -6.2974772 2.181441 -11.064928 8.2881 13.870193 -6.9782186 6.540273 1.3943552 2.2151144 -5.3370776 6.4428196 6.0641303 -12.752243 3.8106208 -0.9705498 -3.390485 0.13182545 -10.240108 -6.242256 5.2371497 4.463973 12.897005 -5.6789393 -7.33926 -1.1846479 -5.445266 -3.5121658 5.357765 14.102864 8.385943 0.06100952 9.1379385 1.207646 6.828729 1.6239563 -7.5681233 -1.3812069 -1.4093322 -8.376234 4.0895176 -0.56394017 1.1016808 -3.8892968 2.9782443 8.919938 6.16032 5.9971366 6.7311735 1.8370997 -5.006704 -3.0135956 1.0030831 1.6304369 -4.622441 0.7203521 -8.513397 -1.548836 11.7581005 2.2271042 1.6046772 2.7533755 0.7584693 5.934614 -10.230607 6.0932083 -1.1863941 -5.206656 1.0393565 -1.4728563 1.875781 -5.1160617 8.245402 4.446165 3.9381049 -4.2149367 0.14310703 1.9388891 11.622707 2.8469148 -1.1991206 -4.2940903 -1.0133575 10.517934 -7.89928 2.8589509 4.2259874 8.7499485 -1.1605188 -2.7064505 -0.6943468 -0.9885046 -0.11086064 -0.24679834 3.75028 4.5345364 0.27161235 -6.129319 -1.7002658 -7.6723228 6.2248178 -1.4589072 0.2322566 4.758739 7.1087527 -4.309056 1.0860732 -12.536625 -6.139352 -1.2905406 1.6648867 -7.3949857 9.050295 5.9021645 10.149545 13.324837 -0.70799756 4.404437 0.43638262 9.568568 -18.628342 10.006426 13.093931 -4.8637805 9.907862 9.904604 -7.740986 -5.6371517 3.3191423 8.100522 -4.6287622 3.7336833 -0.07196994 13.415094 5.045025 -2.1960156 0.6613436 3.2286947 5.433004 9.075406 -16.823915 -5.206689 9.760496 -7.059233 -1.9133722 -1.7966464 -2.5085983 -10.248767 2.4538336 -0.9906959 0.37691498 -0.12888783 8.925887 14.95964 -3.4077647 -12.351922 7.21217 -0.4533693 -5.2687044 9.718482 0.43219718 3.187691 12.18453 -4.2453 4.960735 -0.5246966 8.828319 -0.22156225 4.7090373 -1.2069515 2.8346307 12.885307 3.480457 -6.7540493 -4.9594526 2.6613324 1.5277249 -6.7714686 -0.39511415 7.2803545 2.6798341 -6.39195 -1.3171651 2.6532247 6.9416084 3.3905215 11.286926 2.1657302 -2.6710935 3.439541 6.756724 8.618157 3.6111634 6.829253 2.8612587 -0.6489599 1.9932214 2.0985687 0.2511591 2.164422 -6.2531524 2.1077697 -5.5764713 4.179695 -2.8512478 -3.1410768 3.8606863 8.940649 -9.587686 6.3880835 -4.644731 -0.045676798 -8.388584 6.603915 -3.710112 -3.3778605 11.68669 -7.715072 4.295768 -16.049347 6.1972647 -7.8204303 -0.51852936 -5.06712 5.6890917 5.217795 2.3409708 -1.1633046 -5.8133492 2.330914 -0.47926372 8.583993 -4.3568544 -8.188536 -7.437288 -3.6281476 -1.7636489 1.2295272 -2.9162006 -0.8761278 4.7418165 -2.502809 0.64772516 -4.9548883 11.363217 9.370677 2.1864984 -1.7618443 1.5647433 3.4367971 -6.024193 10.898872 -2.2128859 -9.198921 -7.360785 4.6911125 -6.8625 -4.8557396 -4.4752283 0.85795176 2.8456354 8.873564 -3.9850276 8.530044 -3.188048 -6.0232124 -2.3116093 1.5372924 3.6299205 -3.0079238 12.37527 -1.4593953 2.6605694 6.7946863 -5.3536477 -9.140503 8.152634 -3.2831213 1.9410189 6.419347 7.728571 1.913616 -3.5721688 7.4075885 8.005734 5.8755918 1.654505 3.5836613 -0.5944599 3.320711 -1.1798943 2.7491972 1.6213356 2.7698452 3.182734	(7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoic acid is a docosanoid that is (7Z,10Z,13Z,15E,19Z)-docosapentaenoic acid carrying an oxo substituent at position 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an enone, a docosanoid and an oxo fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoate.
1880	-2.262039 3.8084357 -2.2097123 -2.0889902 0.50045574 -6.7613773 -6.218221 3.5991006 -2.2773874 1.7499344 6.2399955 -6.0865917 0.2078515 9.423925 5.6515274 -1.5684342 4.4351945 0.82595927 -10.032151 3.9359841 -4.3223534 -3.2432818 0.83801794 -4.391106 2.3786917 -1.33707 -1.755724 6.677208 -2.705138 -2.979971 -2.051269 -1.3743949 3.9161577 2.5545323 -0.27363473 4.348417 1.8856232 1.4921682 1.0834422 -0.91838795 -1.6359826 1.6940533 0.33643875 -5.445402 0.07327694 -1.8102958 8.238345 -3.8075635 1.0426586 5.0020304 6.112845 0.8200003 2.850162 3.6048255 -2.8270998 0.56220263 -5.5446253 -5.1348495 -4.463592 -0.6046345 -1.6972729 -1.722982 -1.4188006 0.646428 -0.2429598 1.4884493 -0.13008521 1.8358657 -1.4861891 4.139791 2.177923 -0.72357404 -0.76335144 1.1789052 -2.14778 -2.9551709 -4.7419834 8.84228 5.8778605 6.748454 1.2739885 -4.401195 1.5289834 -0.21014893 -1.2580178 -0.9681391 1.0457999 -2.7992377 7.9437766 -2.6707857 -1.0321472 -7.8982844 -0.52880317 -0.2925034 1.6688256 0.9551387 -0.19778165 0.28784296 -5.6753163 -0.16044353 -2.3196795 -5.0565324 -5.831623 -2.6128023 4.943318 1.2061609 0.40770546 -3.3528855 2.625165 -1.7869165 -3.8125942 -2.8999264 -3.231964 -0.82924473 7.063723 -3.9898696 1.5661523 -1.314443 2.371484 6.3970838 2.644378 0.010380946 -5.4283404 -2.5837834 8.068285 -5.360091 2.9706097 5.196439 -2.5351367 0.8521022 3.784899 1.5100633 -6.7291627 0.90424335 8.29132 4.691386 -3.1808662 -5.643191 0.68479794 6.3399324 -2.19403 -2.0094516 -0.8574971 5.9749537 10.477003 -4.5837836 -0.5543454 0.651309 -6.1609726 -0.21957022 9.804243 -4.7123504 -13.101763 2.6128116 -3.7724135 1.3779709 3.9845996 0.29018098 -0.58396316 -7.8666034 -1.1163881 0.58225393 -2.3719256 -3.4987638 8.132656 -2.9385848 10.533267 3.9912517 -2.430045 -4.699294 -0.5854268 0.99745274 6.1551647 -1.8301473 2.4963958 -1.9855037 4.4381013 -0.95823115 -4.8957386 1.8038049 6.0784283 -2.2007298 -7.194084 -2.109164 2.9571967 -0.4951712 -6.55618 3.65707 -0.9510101 0.51306695 6.079295 -2.076695 -0.28788847 -0.8636644 -6.892885 -1.4902079 3.8577318 -0.8017857 -2.5310163 -1.7258993 0.82108325 -9.64487 1.451798 2.9292362 -0.5158449 0.25501406 0.36099204 -2.070218 5.9309435 1.9534074 -1.7786875 7.0920587 0.9151086 1.1450304 3.8567433 1.3951659 -2.1180582 4.735105 -1.4963512 -4.0919623 1.5754228 -8.677381 -5.007146 -3.533172 -6.1375384 -0.15395427 7.7042027 -3.1423228 1.9726626 -4.7062545 3.4549408 8.367653 3.5923784 -1.0047147 -4.493248 -0.99311054 -2.5828545 0.6098014 0.18096623 -2.5853162 0.47038496 -6.7839274 -5.8380456 -0.028922247 1.0260231 -2.2939866 3.9399214 -0.6113564 -4.031995 2.5522175 1.3410124 6.0997233 4.499517 -0.4890592 -4.090535 -0.3944125 3.6978614 -5.1651 1.0107144 -6.7095695 -0.2663274 -3.398056 -5.6371984 4.667884 -7.1195245 -0.9139528 -2.2620566 0.9989326 0.9229584 5.6192856 4.64591 -2.6503518 0.16253152 9.662473 9.436129 -2.539132 4.413529 5.4961905 1.3308575 -1.0550312 -7.993972 -7.2551537 -4.806271 6.8628473 4.4654365 -3.6351237 3.9069054 -0.5920163 6.177538 1.406303 0.8536179 1.0454354 6.232183 -2.3288395 2.6960592 -3.212653 2.0028 -1.2608949 1.1768701 3.361766	7,8-dihydroxyflavone is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A naturally occurring flavonoid produced by several plants, including the weed Tridax procumbens (coalbuttons or tridax daisy) and the tree Godmania aesculifolia, In animal models, it has shown efficacy against several diseases of the nervous system, including Alzheimer's, Parkinson's, and Huntington's. It has a role as a plant metabolite, a tropomyosin-related kinase B receptor agonist, an antidepressant, an antioxidant and an antineoplastic agent.
6256	-0.27683127 5.858056 -2.1531134 1.3685199 0.9134679 -6.605535 -4.432242 2.0949917 4.692725 2.7519646 3.8281248 -4.3873944 -2.894652 11.0968895 -1.6103144 1.1240653 6.9507685 -2.2745838 -14.970342 7.4045672 -7.7287874 -5.2009554 -2.5656424 -4.1448107 -5.6712866 -1.3959173 0.83891565 5.264738 1.5095347 -3.6897082 -1.664089 1.3468544 4.3683686 6.181797 5.13734 2.0071578 5.4589806 3.306841 -2.7885923 -1.9220123 -3.6263013 0.3916037 1.0552018 -1.7518486 -5.253253 -0.6481514 2.7718563 0.33946303 1.7714303 2.0768278 5.0056953 0.60093236 5.086157 0.9787178 1.7266471 0.003912583 -0.7043491 -3.8822386 -4.3930063 -2.2776952 2.9220572 0.33780193 2.2218113 2.5921018 -2.352211 -0.096843556 2.052716 4.2015953 2.5544229 -1.4344084 -0.6667409 3.7071478 -2.5912027 1.6350057 -2.094785 -3.7015505 -3.6341166 5.222693 6.648487 0.78136855 1.3181529 -5.499796 1.3083959 2.267483 1.0946265 -3.2665153 5.9381967 2.466985 7.189937 -3.2205324 -4.3809023 -4.151634 2.163928 1.0751817 -2.1023257 1.1308324 4.1843066 -0.42621356 -2.411448 0.5064526 1.6202888 -0.60131586 -4.7823563 -1.1901325 3.474873 3.0902407 0.94428223 2.2978833 -0.28447682 5.960039 -5.6077023 -0.7543787 2.3827415 -2.2558618 3.549555 -4.9553933 -3.847605 0.8372245 4.3318114 3.807443 7.050573 -3.2429965 -10.122591 -4.069224 3.3916378 -7.853216 10.041266 5.3720407 -1.0049726 6.797829 3.9983149 -1.3881876 -11.657669 8.790241 12.29278 3.9088159 4.9972725 -1.4281957 5.195669 7.934388 -0.13733152 0.28634205 4.4431148 7.017995 12.088626 -5.4391284 -5.1697974 10.227816 -7.0575523 1.5602475 4.4247084 -1.6146543 -9.410933 2.2815814 -2.3025112 -0.42268836 9.699179 6.2624674 4.7954454 -3.4875088 -4.187482 -1.4434414 -9.615159 -0.8606947 -1.4998308 -5.2645802 14.503617 2.1383553 -5.666703 -3.5977798 0.28139234 0.6631035 8.626173 -3.0609207 4.7493234 -4.4490085 8.982778 3.6833906 0.8969208 5.536218 2.356956 1.5196534 -1.9395398 -1.0749135 6.4544125 -3.3091304 -3.5044305 -1.0727109 2.8943098 -0.35058814 9.8511095 3.1904385 0.1057803 -4.2012305 -1.8339859 4.1832576 1.0511013 -2.6840143 -2.8747575 4.1161337 2.4684858 -1.9352931 2.6196437 4.1385937 2.2542536 2.941908 -1.2090561 -5.4579062 3.4291072 3.9482214 2.1263258 3.2748842 -1.9220865 4.6532474 2.9577003 4.8224864 -0.8278455 3.4656203 -4.8935466 -4.1554413 0.82056296 -7.179749 -4.2910733 -1.9487653 -5.198442 -5.982148 -2.6544127 -2.0158906 3.238758 -2.873907 2.709647 7.0667324 2.4743118 1.2606366 -2.9778602 1.5825166 2.892523 3.1237187 -0.8006896 -2.9767702 0.56069624 -4.5742645 -4.440668 3.8266923 2.6154063 0.2323135 5.1503553 1.1254027 -4.75982 -0.40294474 4.6626906 7.103099 3.7337878 0.4844548 -3.6056225 3.4899333 1.8503362 -9.74642 -1.8872529 -1.0149213 -3.3904426 -0.78347206 -3.4049509 1.7806141 -4.0754747 -4.1388597 2.7763789 -0.24772535 2.4448056 0.2635886 3.9748409 0.9412611 2.953035 1.0221988 11.861946 1.6242845 2.762504 -2.219844 -0.44875833 -1.0051037 -4.405805 -2.4572475 -5.1998973 2.359113 4.40628 -5.3429556 -5.131277 -5.474385 3.6981628 2.8104568 1.484508 -0.9971254 11.850272 -3.062326 1.785574 -8.411857 -0.8298606 3.908502 2.560647 3.3593113	Trifluridine is a pyrimidine 2'-deoxyribonucleoside compound having 5-trifluoromethyluracil as the nucleobase. An antiviral drug used mainly in the treatment of primary keratoconjunctivitis and recurrent epithelial keratitis. It has a role as an antiviral drug, an antimetabolite, an EC 2.1.1.45 (thymidylate synthase) inhibitor and an antineoplastic agent. It is a nucleoside analogue, an organofluorine compound and a pyrimidine 2'-deoxyribonucleoside.
121225547	0.26864946 12.583696 2.276177 0.32731238 2.7868402 -25.472305 0.8780116 8.085293 13.964793 5.3656154 7.6922407 -8.891973 -8.177516 12.058226 5.2336874 -7.3282776 3.397191 -4.4835687 -27.610682 14.501938 -13.69369 -16.729364 -14.172016 -7.066526 -11.0662 -0.04661493 0.7068258 10.266926 -4.6908517 -9.440846 -1.681994 -3.4114015 3.1764905 11.164702 17.656221 3.7926986 -0.8038954 11.345893 -0.73564523 -2.3922908 -9.627927 6.5035477 -0.2898283 -2.1496518 -9.403993 0.6479459 5.296886 3.046303 -3.0545797 13.196069 15.883662 -3.4185479 11.890634 6.8156695 14.030943 -3.4259453 -5.806157 1.8776067 -9.941605 -4.7871213 5.830989 -5.748305 3.0556617 5.754395 -7.95621 2.8164196 5.8972726 4.4297223 4.9416156 -5.868737 3.5460489 4.9860415 -13.033884 4.6383305 -2.477318 -5.2690086 -20.892748 12.883054 3.9722917 6.700469 -7.04997 -12.197295 -3.6536171 2.6526918 0.9928632 -3.0641587 10.737795 7.541991 11.263283 -4.9465594 -2.2760768 -0.62626994 0.5465946 4.532484 -7.035447 -1.1618624 15.432474 -1.5666467 1.5056424 -1.5061874 5.846165 3.8659956 -17.250061 -1.0068586 6.244049 -0.15464552 0.6470331 -4.836787 3.9071074 11.414863 -14.943609 -0.5218051 -0.4824311 -1.8612354 18.000326 -3.8516378 -1.950215 0.7985282 11.874848 11.327202 14.924919 0.029193992 -20.39883 -5.9592805 11.200516 -20.65063 22.939394 11.341181 -5.0031366 14.419925 4.981914 3.6798875 -15.795056 17.92813 24.21535 3.758169 12.957387 -2.3288093 18.586496 17.050308 -3.6860342 -3.281181 2.3401318 7.1332407 28.48912 -8.694754 -4.85894 23.07379 -13.678791 0.61173135 13.306053 2.892569 -17.326912 -2.1144755 1.0256193 6.3153834 19.046078 11.987486 18.454252 -6.18084 -15.458389 2.0278883 -18.47495 -1.6710513 7.080084 -9.951807 29.346733 7.472256 -17.365294 -1.8125808 11.474563 11.995137 11.750579 -5.439531 -2.4912384 -2.9395401 19.859554 13.301265 3.7687325 0.51605153 -7.33383 5.656169 -10.517133 -1.1826141 3.8489163 -3.7180324 1.126327 -4.7909374 3.758961 -3.3261206 11.81924 9.284362 5.4102917 4.2363753 -5.1103454 5.185395 6.032866 -2.1471958 -4.5094857 0.5072446 -6.8469625 -10.293132 9.5852995 17.199442 8.818878 5.367755 0.32449543 -1.6481526 6.2211294 12.874594 1.2397571 -2.16369 -7.5950365 1.5246367 -4.090318 7.1267333 -1.6419709 1.7702693 6.2692466 -4.8248467 -5.2417855 -7.154831 -6.4553423 6.581282 -6.5458083 -12.676257 -7.271541 0.6014329 3.549101 0.5140268 -0.31980026 8.923108 1.9306307 2.2233438 -3.0688424 -1.4483738 13.876934 -2.3584628 -11.613506 -6.5292416 2.4800675 -5.1715302 -3.9570584 -5.3803015 9.325445 0.46105596 5.817198 -6.195683 -2.7706704 -2.2549565 6.731125 6.752094 0.16897848 3.4160519 1.5187247 10.194865 -0.14429872 -17.242174 -5.575489 1.2434274 -3.680311 -5.659795 1.1196884 -0.5998199 2.08369 -6.940808 3.3536882 6.008809 7.51898 -1.4317217 2.5147681 1.9608326 5.6110907 1.4716874 19.822302 12.12821 2.1739738 -11.023904 6.1130667 5.4754043 0.37837568 -8.017753 -5.6862507 2.4228935 13.337152 -12.834454 -2.0588048 -7.586674 12.092387 1.7030423 9.303053 -6.1161375 19.86961 -6.545219 4.9430933 -13.903254 -7.2134476 -0.91344905 8.610867 7.618373	UDP-N-acetyl-alpha-D-galactosamine 4-sulfate(3-) is a UDP-N-acetyl-D-galactosamine 4-sulfate(4-) in which the anomeric centre of the galactosamine fragment has alpha-configuration It is a conjugate base of an UDP-N-acetyl-alpha-D-galactosamine 4-sulfate.
70697839	0.4119706 5.525271 -3.9420915 -0.3441517 -1.3163663 -6.1185455 -7.153719 -1.0518354 -2.6686182 1.4798108 8.8815365 -8.384672 0.7552397 15.424529 5.1389356 1.5560763 7.015943 1.9282718 -8.949573 7.5472565 -4.6302834 -2.693453 -2.0914655 -4.1100335 -0.98983663 0.6894445 -3.1409583 13.68363 -0.2204634 -1.8935647 2.7261343 -2.3801959 5.628043 6.077311 4.4029717 2.6691628 0.6802028 1.620354 0.0129136145 -2.1687422 -4.045951 2.8547394 3.6940105 -6.0912867 3.0600598 -6.7472277 8.54274 -7.326091 -0.14805876 3.7622273 5.627723 -2.1289835 3.2532294 3.555385 -1.0511434 4.4752297 -5.3083477 -1.9487845 -4.6123686 -1.3712431 -1.9359323 -2.1954117 -5.6510224 3.4772124 1.2642171 -2.2522414 1.1018769 2.4609723 -0.59819895 2.3723109 1.8580528 -0.01192794 2.7481382 -0.75119936 1.8707716 -4.693208 -6.1143064 12.580958 10.201798 7.305008 -1.1728787 -6.357989 -1.0947223 3.1074264 2.7548351 -4.531122 -2.0053325 -7.1798406 16.5499 -6.253715 -0.5592441 -6.406401 -1.9683938 0.5123178 0.56790626 5.979835 -0.5862637 -0.6996726 -4.6135397 -0.7662058 0.4112013 -11.983998 -8.991132 -3.384386 5.506303 3.55232 -3.0870218 -7.49021 0.57624143 4.1618924 -4.8034678 -2.1927116 -1.6298008 -0.8041961 9.128922 -4.0725946 1.8750467 -1.6515791 4.0926666 6.988342 2.6297286 1.8658311 -4.5601764 -0.98693776 10.599307 -10.009611 8.378376 5.280857 -4.3549104 6.0280137 3.934648 2.687431 -12.58458 2.7527087 10.711602 6.2921615 1.7510693 -0.41952538 3.035302 8.090623 -3.414447 -1.5125784 -1.1112497 6.4786835 5.2992063 -4.705124 -4.705966 3.3188407 -4.656899 1.8730814 3.7708855 -3.7827833 -13.465078 2.6603482 -3.1568038 0.43127292 6.083928 -0.9935658 0.8841157 -7.1751766 -4.362708 0.583807 -6.0366554 -4.623744 4.42873 -5.3710093 9.404677 6.33658 -2.4583154 -4.7825785 -1.9771296 1.2461237 5.0397744 -2.2092335 0.7990172 -2.1875658 -0.19872081 3.1526628 -4.7706285 3.6133666 5.117212 0.29121438 -7.8372145 -2.6558764 5.5938344 -2.8836455 -5.3964863 2.7552326 -1.3849242 2.7353091 4.9789143 -1.2804681 4.911075 -2.216358 -6.36643 0.18282427 5.4290566 -4.031439 -0.3688085 0.27663437 5.596777 -6.851637 5.0202575 4.653644 4.092973 1.9815809 -1.0593549 -1.7990012 2.75714 4.4749303 -1.8577031 3.6302502 0.6851643 -1.7694871 6.2996984 1.3948699 -0.21288353 0.7658547 -2.2912672 -0.83481 7.8467336 -9.181721 -6.083741 -1.709861 -5.412173 -3.7510972 5.968575 -4.5426564 0.40556923 -3.0851762 3.068841 5.069071 4.7242274 -1.654556 -1.1718006 2.154572 -2.1771014 1.5647101 -0.59843063 -4.366713 -2.726428 -8.740266 -7.128353 0.84008694 -2.6875956 -1.689876 6.2339234 1.4192319 -3.0912526 -0.015759788 0.61496454 7.265564 7.363894 0.88706297 -4.707917 0.7219041 4.1615205 -5.671117 0.7472483 -6.712577 -5.1881967 -3.0428066 -5.464615 3.353586 -10.5464115 -3.375286 -2.5282125 0.3011211 2.6014903 5.77001 3.1897213 -3.5831065 0.22841607 11.376956 9.724147 -5.7708426 3.6283705 3.330045 -1.2522969 -4.514844 -13.976146 -8.311309 -8.721108 7.750257 5.425987 -8.197579 0.79843664 -1.6105549 7.5646667 1.706859 0.06507743 0.7477564 8.725521 -2.0789504 2.155635 -6.3061085 1.8577833 -2.7233162 0.20302011 7.1980777	Juglanin A is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.
185914	-1.8482044 1.4332747 0.02466698 -3.7792745 2.7022507 -6.8523545 -4.3689303 3.21292 -3.71978 1.833609 4.3800826 -6.686631 2.6324196 8.041666 5.5790763 -0.76044345 2.905076 1.4560677 -7.056145 2.7373328 -3.878691 -4.7315955 0.57130647 -7.515982 2.272932 0.76635444 0.013150506 5.9150352 -3.6938508 -1.5026406 -1.6087725 -1.6862551 2.2796454 2.016873 -1.3085918 3.0960145 1.4099519 1.802585 -0.19419184 -0.7792046 -2.5849168 -0.050123565 2.413365 -4.8338695 -0.4902176 -1.9743105 6.6627045 -2.517814 0.6477156 5.761893 4.275275 1.4495784 1.2837385 2.684764 -2.765347 1.026728 -4.934557 -4.034114 -1.8804998 -0.1291425 -3.9834201 -2.015664 -1.0418202 1.057208 1.2678385 -0.6720383 -0.8622686 -0.55322015 -1.2809308 2.8494475 2.3881383 1.2036505 -0.30455062 1.7018818 -2.4393566 -3.7680435 -3.9294138 6.8117223 5.253293 4.9116955 2.0010595 -2.9313333 0.35243493 -1.0951222 -0.08541501 -0.512256 1.3412745 -1.9107687 7.0487576 -2.4605584 -0.18355791 -4.5943575 -0.69100493 -0.9202921 1.3636093 -0.16769063 0.3504702 0.94457483 -6.586574 0.51475585 0.10113412 -3.900482 -5.6887255 -2.513056 4.2380805 1.6647274 0.15085255 -3.8706245 2.101741 -0.28459233 -3.3486621 -3.1259036 -3.1697137 -1.0466492 5.5046663 -4.348812 4.3000326 -1.5543251 1.1645281 5.869383 2.4998467 0.022739302 -4.998334 -2.214276 7.2730556 -5.9321146 2.2104924 6.565147 -0.32367784 0.22659755 3.512389 0.7103571 -5.60303 -1.7487438 7.036347 3.9369318 -1.8855945 -2.5725636 4.2942457 3.6978412 -3.442887 -0.18239936 -0.51445776 3.0623925 8.588627 -7.034958 -1.062133 0.041368432 -6.250499 2.7826076 8.32211 -3.8896258 -10.296404 1.0938234 -3.6195526 2.6329823 4.1202683 1.1280005 0.4341113 -6.343133 -1.8313931 -0.17124867 -0.8224356 -3.5004466 6.272684 -1.8255589 8.284628 2.2944388 -0.8667054 -3.668638 -0.38699543 1.1074127 5.608796 -0.9872888 2.0737467 -2.8665688 4.322898 -0.45032516 -5.7498507 1.1059396 6.316921 -1.1010879 -7.320681 -2.3915217 4.9179273 -0.45639014 -4.581803 1.738359 -1.3490666 2.6340535 6.513837 -0.7847684 -0.5251949 -0.86615956 -5.476635 -0.49646634 2.593224 -0.055154875 -0.3539983 -2.2241523 0.34831706 -7.8709335 1.8676183 1.2822152 -1.6266961 -1.5835171 -0.68666106 -1.3748189 4.5998898 2.2517607 -0.7335124 5.486583 1.4707198 -0.89384806 3.0470498 0.27122775 -2.8685606 2.402746 -0.10318074 -3.7473574 1.3289856 -7.368503 -5.908541 -1.6711419 -6.3870277 0.2704749 4.8855257 -2.0536833 -1.4131541 -4.288601 2.1456802 7.378914 1.810272 -2.4692655 -3.0181568 0.7622976 -1.2631298 1.4351058 2.1890554 -1.0710986 0.726193 -3.2693455 -2.3177104 0.23483223 1.3620298 -2.4283345 2.0579307 -0.5612195 -2.463077 1.9373356 1.654525 6.045315 1.0958772 0.796412 -3.6508977 -1.3155926 2.910564 -4.172838 -0.6072346 -5.718701 0.094044745 -3.665915 -5.133994 3.347364 -6.5939894 -0.7164386 -0.14118883 0.41721988 1.0682573 4.287411 0.83189225 -1.4654617 -0.5497523 7.997568 8.011081 -2.6658778 2.4626458 4.589552 0.8879727 -0.20322436 -5.337071 -6.9148417 -4.177306 4.6534653 5.576786 -3.1283894 4.3226314 -0.4337497 5.923603 0.698082 1.6474814 1.0535897 4.8003507 -1.1199901 1.0973502 -3.8072271 2.7534137 -3.166826 1.432518 3.056591	Dihydroresveratrol is a stilbenol that is 1,1'-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4'. It has a role as a xenobiotic metabolite and a plant metabolite.
53465565	4.1101284 8.311295 -1.1137638 -7.8469 -10.145324 -14.41876 -11.39787 -0.6329476 3.8635993 8.936025 14.11171 -7.3336587 2.6934655 8.05137 2.1511524 -1.0582476 11.024236 -1.8264048 -19.252485 6.077417 -3.100987 -16.5041 -11.339956 -5.2807717 -12.388181 -4.761211 1.5131181 22.903305 -1.2536771 -10.152292 1.9352213 -7.140028 -4.659287 8.610144 15.530198 1.6794486 -0.8989316 11.409328 0.77545786 -0.9091855 -5.620665 6.2235484 8.962751 -9.59684 -3.9819565 -8.97404 -1.1065639 -0.47954655 -0.8202739 9.747636 15.018881 -7.2281237 6.3133593 2.8468423 7.542128 4.5313787 -4.939892 3.4701853 -4.3642573 -2.1510575 3.77677 -9.286489 -2.1902037 21.725142 -5.477541 4.6377645 8.88259 1.8678708 8.130479 1.1049885 -4.108868 6.9103427 -14.523148 2.5591915 -0.6525875 -1.8646591 -13.178028 16.94842 4.9051065 11.686112 -10.305673 -0.5534783 1.0179894 13.166539 2.2219324 -12.780941 6.314683 -3.081748 24.105408 -5.5188103 0.7378693 0.95613486 -1.7280848 4.576171 -8.619011 4.7456284 5.6925917 2.7158108 -3.360427 -5.026334 8.333518 -10.319377 -13.607468 -4.9864874 2.2119923 5.004375 -4.4815354 -13.98917 -6.627805 14.09958 -5.724471 -2.1184344 -4.487014 -2.3244362 10.611443 -4.2800303 -2.4011378 6.110768 7.877963 9.643364 2.7980719 0.9652113 -2.9880261 -1.6380327 7.380827 -20.92903 19.8036 10.123281 -1.0951736 11.328591 9.6207485 2.4049587 -17.921576 13.23011 17.300524 5.416227 3.3896773 5.668963 18.910784 10.721822 -3.9156122 0.41214123 -6.5936904 2.9202328 7.1207128 -21.960453 -6.45403 8.515053 -8.486264 -2.2124174 -5.529247 1.4662844 -15.716473 5.75295 6.965861 -0.2815568 10.414831 10.501365 13.855464 -7.421187 -15.537431 4.266168 -4.288726 -11.776554 -7.336437 -4.186188 22.06681 12.069477 -18.89188 0.60021925 4.479366 14.942491 1.3917408 7.711756 -8.658734 -6.341477 8.554392 13.290715 -6.6645246 -6.0876064 -1.6792887 4.787398 -16.296589 -0.66425914 3.9245622 0.37508303 -12.915606 7.017971 3.0819604 4.8150067 10.139466 13.036764 3.7083545 -4.4682407 7.0030494 -2.5519245 15.989511 -0.18655993 2.182469 7.7529693 -2.4827433 -0.74397784 4.4145923 14.141234 3.1857758 1.5851527 9.595333 1.2545708 7.0338883 9.429878 0.12805086 -4.537424 -0.42777875 -12.259672 1.6886821 5.3766203 -2.767383 -4.7165565 4.732509 6.526185 3.0858119 -0.24136414 -7.9706683 5.2986326 -9.063039 -3.1324062 -4.700108 4.728025 0.86222136 7.6296825 5.764462 5.037796 2.347935 -6.9443197 5.9269133 6.908763 5.8085604 -2.808162 -10.039823 -8.215367 -5.375499 5.506305 -3.7610574 1.2569876 -3.708224 -7.091759 -1.7108097 2.4389524 -10.298468 -7.7174525 5.284966 2.1300943 -3.3884847 0.58583206 -0.89110065 3.534561 1.433268 -3.42701 3.0088003 3.2911003 -3.8805182 -2.9064066 -3.210011 -3.6515303 -1.7646415 -0.8448293 -0.37884605 0.64431936 6.3690653 -4.872178 -0.06337161 -7.797553 0.5900967 10.395779 10.6289835 -2.5331671 -3.7045193 -0.050800353 -2.1992564 -3.6819997 -16.598196 -0.8984883 -4.115919 6.20215 3.2396362 -3.2576973 -5.718614 -3.9273643 7.140536 4.3260093 10.687277 3.0292723 15.6444 -2.577667 -2.5883238 -20.014032 2.615905 -1.5938696 2.3824341 10.485303	Ajugaciliatin C is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, an organochlorine compound, a tertiary alcohol and a carbobicyclic compound. It derives from a tiglic acid.
11628491	-3.0963473 5.3824987 -0.8315482 -3.1914213 0.93010247 -8.425039 -9.006441 0.31362343 -6.613806 4.8926435 10.47947 -9.049949 3.2419708 9.909685 4.833242 -2.9356883 4.3333097 1.4217293 -11.998398 8.090564 -3.9098206 -1.7192477 1.8877039 -9.74633 -2.0472999 0.123684704 -0.31900203 10.616324 -1.5058376 -4.6941366 1.5957824 -1.646641 1.3297768 5.175125 1.9092665 5.5074997 2.3600657 6.510766 1.0946705 -0.089834765 -1.8870748 2.2152898 -0.25253344 -7.508062 -0.04365 -5.555284 6.868947 -6.5018954 0.44373208 3.5395746 8.188239 -0.51823485 4.0848546 4.239269 -0.9940704 -0.5698034 -1.4737526 -5.396929 -4.0699496 -1.9507965 -4.313382 -1.2557594 -3.214636 6.4384437 0.5956144 -0.2999368 0.60489655 -1.7590197 1.986186 1.2737551 0.47224918 0.71424 -2.633106 3.8499851 -3.5430088 -1.8876075 -6.011257 10.034064 9.103299 8.125833 0.85301536 -4.2848907 -0.6375975 0.08538436 2.3512676 -2.626927 -1.6315107 -1.6213955 11.671439 -3.807831 -3.1734304 -4.7156 3.0692902 -0.28082395 1.8470644 1.0603169 1.9769273 -1.3838767 -2.3431187 0.66320777 0.2185075 -6.5916367 -5.829825 -3.914367 -0.55361414 5.527335 1.4412565 -7.9669366 2.2704446 5.30083 -5.3169413 -2.9097707 -8.789218 -4.080574 5.734587 -2.1972754 2.4232929 5.003816 -0.38142776 4.964 6.860251 -1.8262358 -3.3576531 -0.9139453 9.076576 -12.930712 8.101263 7.710769 -2.6968982 4.5036325 8.40269 -1.822836 -10.420004 3.9935052 8.771938 4.773104 -1.448973 -3.5124419 5.064941 5.6712213 -5.4147177 1.3544079 -1.6314137 1.8761806 10.277102 -11.851543 -2.2002652 2.8775015 -6.583284 3.6079805 7.9336605 -5.3646307 -12.234339 4.023697 -3.372233 2.225366 5.1887083 1.475849 5.94744 -7.839648 -6.754722 -0.5404435 -3.2410126 -3.131337 9.489334 -3.0711262 11.126348 8.438319 -4.6950154 0.1664915 2.836185 1.5933111 7.0607924 1.3761126 5.077993 -3.9571161 8.682034 1.9869468 -9.621276 -0.89783597 8.606019 -0.039307244 -6.889266 -2.9112203 6.339547 -0.6799787 -9.623476 4.0552583 -0.0035459101 2.1282113 6.104687 -0.87550974 1.1660345 -2.3862643 -1.9541209 -0.906185 6.021549 -0.5399195 1.6149839 1.6217252 1.8708454 -5.7633653 2.3545516 2.4926176 2.4046335 -0.3457528 -0.566025 -0.39892215 5.4242997 4.1670194 -3.8647542 7.7086105 5.235122 -2.1391826 6.8647428 0.99764335 -3.2259283 3.600417 0.42917582 -2.8567412 3.7811663 -6.3583484 -9.093683 0.3017496 -9.699043 0.53961384 6.645362 -0.49852318 0.24766868 -3.245078 5.4283786 12.161062 -0.709458 -6.2250886 -0.8803458 3.2108183 -1.6855305 0.80486274 -2.0525858 -0.9392894 0.7045169 -2.26957 -1.6009059 0.37185508 -1.0819975 -2.1855361 3.1172073 0.8142256 -6.1473885 3.576563 2.2265978 4.774402 6.20406 -1.0891397 -4.3325825 -2.1323838 4.1639056 -5.052658 0.15898547 -7.053126 -0.7252682 -5.852329 -4.718742 3.160236 -4.644715 0.43362594 -0.8954539 0.07933081 1.607403 3.5903807 0.5421915 -3.3438816 3.2422233 7.366986 11.318951 -3.0198166 1.8466145 5.4661417 3.93315 -1.6641492 -11.927137 -5.3168416 -7.983647 7.554078 5.5727496 -0.6663928 8.330837 -2.5912526 5.3174047 -0.32949224 2.6654663 2.0662348 9.129011 -3.2021732 4.1151085 -5.768055 1.5832756 1.8048823 3.804758 7.746116	Abamine is an amino acid ester that is methyl glycine in which one of hydrogens attached to the nitrogen is remplaced by a 4-fluorobenzyl group while the other is replaced by a 3,4-dimethoxycinnamyl group. It is a tertiary amino compound, an alpha-amino acid ester, a glycine derivative, a member of monofluorobenzenes and a methyl ester.
3289	3.0312915 4.2722335 2.1397212 -0.4855572 2.3132203 -0.925575 -1.545513 0.81214267 -3.924198 3.956716 5.6957493 -4.5193553 3.0017912 1.7234405 0.544338 -2.6102123 0.8253077 -1.1682727 -5.243577 3.0903578 -3.7918146 -1.7467729 -1.8876398 -5.080114 -2.7423248 2.7836556 -0.32084724 5.200635 -3.4405806 -5.100622 -1.5499403 -1.6780094 -1.7412837 5.4073596 4.210575 1.7396576 -2.1738222 5.109741 0.84921134 2.4733455 -1.2606896 -1.7836329 0.88381636 -0.5400444 -4.566191 -0.6535924 2.501067 -1.4262112 0.2215515 0.6711441 4.805877 -0.25582728 2.1663191 3.515339 3.255229 -2.8862476 2.0674095 -2.2289972 -1.9316032 -2.3788202 -1.7258456 -5.6850233 1.8512201 8.889505 0.94409454 1.0780082 -0.6270362 -1.1666776 -0.1981905 1.044417 -0.8899639 -0.66121817 -3.7156758 1.168871 0.037243675 1.3800735 -2.0299814 2.5407822 -0.68045306 -0.24833149 -1.8495657 1.0455377 0.26373732 3.405355 -0.21308762 -0.9071952 0.55446863 0.5274596 4.9845095 -2.360169 -0.63044375 2.9696863 2.2377355 0.87778205 -0.84669566 0.42402864 2.7143657 -1.2611492 4.472849 2.0081258 1.0135397 3.5471203 -0.23191875 2.0292637 -3.8376198 0.6631764 2.6424644 -0.3687936 -0.9652566 6.704052 -2.5566983 -0.9455421 -5.0485654 -0.79346204 -1.7393191 1.2034595 -0.90388316 0.6524303 3.2688932 1.9788923 2.7664828 1.2844462 -2.8504002 -0.23722132 1.9012178 -4.962124 5.855876 2.4619172 1.3383881 4.2994533 5.5029826 -1.2808675 -3.5147421 5.3618684 2.6485386 0.6260225 1.5575888 2.4334059 4.801933 3.5019524 -0.49174458 1.438127 -1.5559903 2.0617113 5.81704 -4.006073 -1.5438203 5.5694013 -2.5481155 2.4896693 0.6989096 1.1783643 -4.2645583 0.9928648 -2.4209683 0.61385554 0.25736696 5.1325803 5.2895904 -3.255421 -5.3795805 0.7549741 -4.374577 -2.628214 2.8999891 -1.5796182 3.973385 4.8391113 -5.092519 2.2159925 1.7333385 4.722886 0.4442366 1.7283213 -0.48131362 -0.8918294 7.259253 2.731569 -1.7460622 -3.6679566 0.5607067 1.3277924 -1.2338502 -0.45053673 3.3244467 2.094001 -1.8944002 -0.9886365 1.0944479 1.2609882 0.9160651 4.692422 0.1361638 -1.5853847 0.23947473 0.67760324 0.16126761 0.7629117 1.117355 0.12656944 -2.273755 -2.9499917 1.0044305 3.4376593 -0.41575506 1.19158 0.07791469 -0.8570594 1.1790669 1.9136696 -2.8485847 -0.442918 2.6867223 -1.5293684 1.5716915 2.6234748 -3.1093671 0.42661178 3.1729553 0.5061439 -1.8616239 1.0727367 -1.6434331 2.147654 -7.875345 0.4699607 -1.7415141 -1.3287438 -1.1192011 -0.56022435 2.978914 2.5186994 -1.4217355 -3.4151661 0.5057584 1.6763313 4.581183 -0.5526017 -0.4452731 0.41201293 1.4675475 0.6063601 3.4792438 -0.8661033 0.5527942 -1.3310379 3.678873 -2.407862 -2.4819207 0.27101892 2.4772396 -0.38139093 1.3762325 -1.610936 1.2705951 -0.3820033 1.9936454 -2.7488887 -2.457908 -2.251572 2.706029 -0.85102075 -5.5312476 -3.6727848 4.4571915 0.5327724 3.0042684 -1.7467111 5.04225 0.2184158 -0.013660669 -2.2754397 4.4422164 0.98192644 3.2061696 0.82521784 -0.30167776 -2.4758222 3.0210862 -2.62491 0.20282346 -2.4365497 -3.1483896 1.8318855 4.104289 1.9819349 2.4289904 -1.7405427 1.5683692 1.0477107 4.7403817 2.2007298 2.9075112 -1.9837848 3.6159708 -3.3963976 -1.1002939 2.161184 -0.31341502 1.8066846	Ethoprophos is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an antinematodal drug.
86290106	-2.9566636 3.9203072 -4.015242 4.2090397 0.47033262 -1.7967472 -10.736582 -5.2626376 -4.282969 8.996779 10.060291 -0.53742546 -5.151489 10.807687 -7.850309 3.9911911 14.833791 -8.782422 -13.076309 8.587532 -19.973854 -0.0773155 7.6537743 -6.748458 -12.023921 -1.0290922 4.823106 5.848028 9.105623 0.22781184 -9.552211 8.3774805 6.8747106 12.28795 -1.8939804 1.5930887 20.170877 0.9545221 -3.5862262 -0.89489084 -6.66806 -3.675768 -1.3575056 -3.9134653 -12.002573 -3.6367986 5.9088063 -6.903942 1.1575663 -4.355585 6.734574 12.628194 7.949248 -3.8319654 -0.17493956 11.70299 5.021004 -8.325117 -3.8681107 -6.9069734 12.317442 0.1520238 3.701519 0.5390861 0.19283801 2.3118973 8.09054 2.1050994 9.972468 1.4530268 -5.383968 9.337116 -1.408667 2.048384 -5.8008413 -7.171115 2.8302858 1.5493746 13.37047 -7.661791 11.934103 -2.1919837 -2.890369 -0.19293714 8.967297 -9.535637 2.5387602 3.9396315 13.114075 3.753867 -13.134976 -17.30261 7.108341 1.1310972 -3.5616891 3.0656989 10.510865 -3.8236196 -3.9642155 8.159527 10.209556 -0.52445567 6.839605 -3.155231 -9.01531 9.785066 -2.04861 13.505739 2.3205876 8.483528 -9.430275 1.1981745 2.1361647 -5.2299905 -11.063485 -6.148929 -15.532206 2.648265 1.6690391 -0.3646748 10.060522 -9.859135 -7.5944586 -6.018905 -5.034889 -7.0215025 12.812445 11.54079 -0.4297155 10.694151 5.648888 -8.889793 -17.302511 10.028954 9.665443 8.653313 1.476757 -5.907906 3.0935833 -0.61427945 -0.43795782 7.616113 9.329869 16.594528 11.91621 -21.324955 -9.351425 9.93612 -6.5424438 4.0915465 -4.805964 -13.388915 0.60059094 13.118661 -2.7960763 -5.1781588 7.604448 11.921013 1.332315 -1.2226169 1.9306042 -0.6857419 -1.7543478 1.1207026 -11.673583 -4.5231752 14.839688 -3.0012646 -5.4873066 -4.015453 -4.930123 1.2461082 14.0824175 2.0158553 14.913278 -13.344434 16.761436 1.5723295 -1.8682598 6.535944 14.878318 4.405443 -2.036599 -4.7623954 13.440034 3.3319888 -14.112619 1.9161887 10.402672 6.3918343 19.89884 9.006273 2.9954512 -16.934504 3.1806915 -0.58669335 7.487389 -3.9715295 -5.6459813 11.939521 3.6774356 7.264163 1.6806332 3.1719072 -2.8274605 2.5179875 -7.6967206 -7.680724 7.023802 3.797161 -4.896078 5.6807394 1.6180199 7.554882 14.078511 6.4083357 -7.8009744 5.9896193 -12.048906 -0.36354744 8.72739 -5.1335297 -7.4893284 -10.503103 -7.905138 -4.8370028 -2.8944848 4.488678 5.498999 1.3904343 10.06199 21.559202 3.4388187 -3.7594442 1.402359 7.5855055 -5.5660677 7.9701796 1.2640738 -5.7616014 1.8753924 2.8664448 -2.981064 15.2351 0.081972174 0.23520063 9.113939 6.7738 -14.1916 -2.9570844 3.9577909 13.369624 14.812576 1.1903008 -13.603718 3.9231381 4.0733376 -9.908802 2.126292 -2.6088145 -5.3083296 4.2496796 -3.2173126 -1.0313029 -5.5967674 -8.0029 6.1871805 -2.9811728 3.682528 -2.1211762 3.8594098 0.8161261 11.423682 2.879451 21.222076 -4.609946 -0.82124573 0.16133262 -4.057358 -5.9916124 -14.712078 6.039688 -15.4675665 4.5609345 5.164509 -0.50682217 -9.313925 -14.097586 -4.396079 8.995012 11.377303 5.914425 9.229169 -4.030995 5.067575 -14.496366 -0.09147616 18.638264 7.5562153 5.0078874	6:2 fluorotelomer unsaturated carboxylic acid is a fluorotelomer that is oct-2-enoic acid substituted by fluoro groups at positions 3, 4, 4, 5, 5,6, 6, 7, 7, 8, 8 and 8 respectively. It has a role as a xenobiotic and a persistent organic pollutant. It is a fluorotelomer and an alpha,beta-unsaturated monocarboxylic acid.
51389804	2.7566648 3.8154383 -1.3688349 -5.419322 -1.6886699 -6.738305 -2.564341 2.2447605 -2.6583924 1.833577 3.408296 -5.445333 -0.62692046 -2.01169 -2.0580852 -2.1654387 2.3256688 -0.014481276 -3.6530437 4.746954 -5.1003923 -2.2598352 -5.135598 -5.6037908 -2.587874 1.5571027 3.5240455 4.950715 -2.8689606 -3.6606812 0.7294775 0.044165432 0.062278718 5.5696874 3.7823467 1.6727487 0.7665179 2.9434896 0.3757528 5.0765347 -4.4887323 0.6452054 1.770431 0.8408246 -5.0284 0.35706764 0.90041465 -0.75459963 -1.8826852 2.201371 4.037394 1.5888294 -0.6649162 1.4454005 1.7485583 0.9349041 2.541897 1.2967551 -1.8791908 -2.3753905 1.335536 -3.0905187 2.7837853 4.2117367 -4.298158 2.1367912 2.127071 2.3033931 0.4757905 1.5843837 0.64189565 4.1999617 -4.9846516 -0.7376296 -1.6944429 -2.4181674 -2.9061463 1.7562175 1.949754 5.297226 -5.6709023 -4.5790687 -2.6067514 5.8983593 4.3714237 -5.474224 -0.54107034 1.8847331 5.79405 -1.8411137 -1.1959869 -0.8274724 -2.2744842 5.013498 -2.026514 2.8183851 -0.5422989 -1.4217584 -2.9706364 0.7563866 2.3358607 -1.9886582 -4.2470837 -1.4331193 0.8721407 -1.3565108 -4.1107955 -2.4359148 -2.8204706 4.8245006 -2.6709769 -1.8055989 -1.9120569 1.8321704 3.8389754 -4.005916 0.99932164 3.19311 2.3331466 4.5450683 1.1001977 -0.7497419 -2.7194037 0.17383003 2.2629733 -5.041112 7.706051 5.1001625 -0.45904583 2.6458936 5.4057918 1.3551981 -6.2542834 5.619119 5.9120116 -0.6838829 0.66815734 1.3477411 7.943151 1.7758952 -0.6854914 -2.3803792 2.2656136 3.7637525 5.119006 -6.127998 -3.337218 6.355609 -3.2605066 0.8976135 1.097942 -0.38290048 -1.2984196 0.5596663 -0.22347465 -0.16612586 4.6296964 3.307264 4.180591 -2.2399087 -6.930038 -1.0855281 -4.7677097 -3.420212 -1.5490406 -6.6784043 9.332581 3.070131 -3.7191448 -1.4273753 -3.5906985 1.1876756 3.4924667 0.95996124 -0.26593056 -1.6968105 4.302359 6.5644884 -6.30109 -4.4100747 4.235849 -0.08592078 -3.8457296 1.9322169 3.9150488 1.3298202 -0.72075266 0.03491278 1.0504173 3.9655602 6.095748 2.7452214 3.5406847 -3.3718398 -3.0043213 0.7262961 2.7724097 1.1113114 1.1610802 0.0150742605 -0.9698665 -1.3736775 1.6081688 3.9288568 -0.2271975 0.90370053 4.0534334 2.6397352 1.8597212 5.1217065 2.32171 -1.149007 -0.86465454 0.33963683 3.2236555 2.2392068 -3.2568228 -2.9903963 0.40897915 1.4359221 2.655545 0.94411683 -3.6070323 -0.20101662 -4.078577 -0.7754993 -2.4948814 1.5243366 -4.850076 3.5574079 -1.2819902 0.999426 -4.4774375 -1.8329896 2.7593415 3.2685182 2.2458591 0.13000128 0.11426893 -0.8304813 0.9897975 -0.5837029 -2.8205 0.7788289 -1.8764354 -3.1009305 -0.23738083 0.99451953 -4.257521 0.28849018 7.3573885 2.7767613 0.43922362 1.1005205 -2.5045793 3.013278 4.0948 -3.5644138 1.9071727 -1.34416 -1.6300168 -3.3289986 -1.5585365 0.5731262 -0.49798575 -0.3367257 1.7357496 2.1317446 4.703035 -1.1605105 -1.7824336 0.3988413 1.9820778 3.1644208 5.7527676 -2.8900406 -2.5189517 -2.3880718 -4.278373 -1.7633198 -4.8228426 -0.2181968 -0.6694971 0.02671668 2.856812 -2.397254 -0.37526885 -0.1341255 2.6402528 -2.2151785 6.5191865 -3.1217256 5.3228908 -1.8310168 -2.2332964 -7.5110497 0.026101977 -0.49948388 2.545967 3.3659294	Ala-Gly-Pro is a tripeptide composed of L-alanine, glycine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-proline.
135926583	-2.6321566 5.2260647 0.45975775 0.3185868 1.4718027 -9.288673 -1.8310196 2.988304 5.6254416 1.2478309 1.0860909 -6.5273857 -3.1060603 10.088994 2.5568666 -2.484925 2.3916345 -1.180676 -13.20181 6.294705 -4.558144 -4.7696853 -8.095171 -2.4252264 -4.0836344 0.3221156 -1.3630728 2.8575904 0.11704389 -5.3173604 1.8273083 -1.6375283 3.4013124 3.3397567 8.515692 0.29753634 0.44046712 3.2617433 1.1240089 -1.4319565 -3.553347 1.5007303 -2.2068954 -0.9550332 -3.8847232 1.3819257 2.309052 2.143041 0.6485491 4.101822 4.9423428 -3.193126 4.2029815 2.473367 3.7842672 -3.1414168 -2.2045379 -0.8521615 -5.1102095 -2.5367494 0.44888306 -2.3167274 1.367506 2.2443583 -4.1959715 0.8862978 -0.9978616 2.8264482 -2.8275075 -1.7893119 -0.28142235 1.4806646 -5.301731 -1.5397652 -1.0756975 -1.9062011 -7.9851837 5.0884976 1.6212184 4.332571 -0.5274087 -3.8569322 -0.9551391 3.8361359 -1.1339488 1.2454531 6.878984 1.060374 3.8045228 -3.6297 -2.7506814 -1.5940057 1.1470051 -0.6072384 -1.6007229 0.64402604 2.710503 1.5294317 -2.2383084 -1.8876148 1.4505523 -0.7846709 -7.4095016 1.0132943 5.143761 0.266636 4.5869784 0.60619944 -0.55374825 4.339507 -0.91640526 0.28469303 -0.06607948 -3.8333917 8.653301 -3.8170238 1.4675523 1.5144963 6.8525376 6.0387025 5.972135 -0.9419506 -8.26456 0.77318054 4.661721 -8.970463 10.343135 4.011879 -1.4566332 5.8306947 3.2183235 2.1973836 -8.39405 6.6368713 14.377187 3.1620827 4.454059 -3.211324 8.586683 10.107581 -2.4512563 0.31326425 4.4589415 3.9442625 11.705098 -2.6480484 -4.4150662 8.23969 -7.7481623 0.9170333 7.0100384 1.3037668 -12.578278 0.22549796 -1.3577455 -0.33547255 9.050958 3.5572047 8.741418 -4.9173408 -5.109011 1.219353 -8.299743 -1.247358 4.46238 -6.4434786 15.125759 3.4793003 -3.4710746 -0.49435145 2.7332933 2.2248113 7.1316624 -2.6058695 0.83964956 -0.105294906 4.570487 3.8087573 -0.21443021 1.5412505 -1.2628098 -0.8045353 -2.8938603 -3.3206494 4.760047 -6.1087613 -1.3074001 -0.2773114 -0.2590325 -2.2912536 10.387828 2.3440495 -0.69944036 1.405138 -1.9079508 2.6468546 -0.45041484 -1.2584413 -0.2505722 0.25708175 4.500008 -4.6211743 3.1570961 5.2045093 2.6611195 3.204616 1.8087549 -3.2493405 3.725711 4.564265 2.185627 2.9224956 -0.64260536 3.3130012 0.9580006 4.910162 0.10160064 3.820619 0.31031722 -3.7373035 0.15837745 -7.9036403 -2.7390637 1.0012442 -4.152853 -4.9839807 -2.7510424 -3.7718995 3.1941237 -2.2429929 -1.2239676 2.7286797 1.1018869 0.8438571 -1.2085857 -1.4826585 3.2262473 -0.25018808 -3.3296406 -1.4390515 -0.5728781 -7.1040816 -5.571063 -0.8150577 4.59039 0.3034237 3.0349967 -1.0761905 -2.0924294 -0.6774298 4.289222 4.392009 0.80572104 2.6597676 1.3103106 4.139764 0.6302459 -9.323043 -2.769384 -2.0960767 -3.5997324 -4.286582 -3.0008023 1.5000548 -1.793988 -1.1669494 2.5658398 3.7846894 3.5292125 0.48552796 2.2334857 0.9183805 1.8383584 3.871555 8.833673 4.1087165 3.1307294 -0.67248523 -0.29967213 0.17383438 0.15002641 -2.53956 -3.271176 1.7033681 5.093974 -5.520254 -2.2151618 -2.0534234 4.148285 0.53016907 2.9930785 -1.8869579 9.24186 -2.836984 2.1892872 -6.727422 -2.2112608 0.41924325 4.3346086 2.261197	7-methylinosine is a positively charged methylinosine in which a single methyl substituent is located at position 7 on the hypoxanthine ring. It has a role as a metabolite. It is a member of inosines and an organic cation. It derives from an inosine.
71581155	12.0210905 25.411566 8.827406 -14.881655 6.422966 -28.647648 -9.493759 19.535559 -4.766819 20.424297 28.749113 -21.038832 2.945649 5.702412 6.029266 -14.88898 8.242315 7.56583 -41.487896 12.053244 -22.779589 -20.457264 -17.067392 -29.31338 -20.815996 16.05148 6.0847263 29.29605 -14.468788 -21.318272 -1.0370598 -9.531315 -1.0002809 19.896818 31.192886 16.621992 1.2141348 32.882652 -1.6367121 13.554063 -12.454398 -13.336358 -5.4024553 -9.716195 -27.57799 4.05622 6.6683526 1.9849201 -7.224777 12.806755 31.793665 5.407454 22.170347 17.46776 22.19083 -14.025182 2.1202834 -2.3785796 -7.5393257 -15.846439 5.104147 -23.776075 7.3388467 27.319878 3.0537028 0.42083856 8.167295 0.7968226 10.8142805 -7.7098455 4.199796 3.8763342 -23.691723 11.426149 -3.5891817 5.5617094 -21.03351 16.003836 10.522128 8.153504 -14.591631 -11.312149 1.1802056 19.191212 5.473056 -3.0281775 12.188615 9.474793 28.473068 -18.163023 -1.0060732 5.7355065 16.319017 0.013318285 -9.738327 -1.5885904 15.061498 -1.7246644 9.515261 10.743685 15.154553 11.878131 -16.777666 -2.641225 -14.125913 3.9620764 1.4625394 -1.4248822 14.420291 31.383644 -23.707157 -0.09706702 -24.747978 -6.6122794 14.821402 2.247535 -9.561144 7.81586 21.545387 24.50174 36.20856 -1.2061462 -23.838104 -0.69451475 20.84491 -45.02552 37.85348 30.916178 -5.229046 31.845043 25.92027 -11.002981 -21.691643 21.962221 33.268612 -3.0613246 13.339347 0.70443356 40.26126 18.108082 -5.7463923 -5.2046256 6.6449313 22.041534 37.308178 -40.626163 -9.603297 38.484222 -31.150415 2.0905514 15.203433 0.097409636 -31.930342 3.8327184 -10.393124 8.380047 19.420422 30.70344 39.69244 -13.1943865 -26.118073 8.909255 -23.144167 -18.194714 20.619452 -10.027896 28.800182 24.527807 -22.874243 7.4006653 8.801759 21.084738 9.819906 -3.642475 0.52102983 -4.9637737 38.176186 13.485776 -10.67666 -16.054392 3.059117 2.595498 -12.399955 -3.0779376 20.795286 4.7182827 -7.616892 -4.172166 9.290161 9.6355 16.404749 26.923641 1.3454595 -4.573143 -6.2293305 9.671457 7.8989305 3.6236706 4.5359206 1.1656394 -13.766375 -9.839687 14.422126 17.611433 6.6498647 -4.906213 3.8126407 -6.446997 15.027877 10.962852 -3.611028 4.3404927 9.197577 -9.326848 2.6950142 6.21011 -6.5082107 -0.41247547 21.621693 -5.646714 -7.2830706 4.3502264 -16.693388 11.7658415 -37.710037 -4.273143 -12.619637 -2.1731179 -6.2911115 5.8108215 2.7886093 14.978349 -9.434055 -13.190453 4.161429 2.201102 31.687353 -7.289599 -10.464939 -8.501967 5.228379 -2.9350412 1.2716243 -9.91532 13.3281355 4.8456106 2.8789363 -6.5963125 -8.554333 13.555575 23.789875 8.151342 4.136202 1.9973886 1.3795859 2.0100377 15.676702 -24.567883 -15.315932 -11.778127 3.719103 -15.194937 -5.7303157 -8.887355 11.677342 -2.419925 10.928458 -3.22059 19.932339 -9.936148 -7.542926 2.9277852 15.09355 3.3162284 19.091734 20.574684 -3.68915 -13.684421 10.285562 -2.8647218 -5.91404 -2.0022743 -13.704777 0.06897835 22.479836 0.8115666 2.4195862 -12.449183 15.901325 4.012094 24.118208 3.4473674 19.940987 -6.427622 10.086262 -19.883081 3.1531882 9.6761 8.0992155 11.651661	(15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA.
70680306	-3.0854838 12.222768 4.917155 -2.6806076 -3.7144156 -26.498299 2.008259 -0.842833 13.608277 5.3660617 1.3457597 -7.4583097 -11.212801 7.0723886 4.582878 -0.6937804 7.659724 -9.580229 -31.078096 15.5726 -8.037525 -23.16529 -15.095745 -7.708193 -10.391456 4.6676283 5.627263 9.404308 1.9190942 -9.813788 4.071592 -6.0563254 2.4697094 12.82567 20.953785 2.4946334 -6.87497 13.75525 0.90300566 1.066864 -15.398838 7.0799885 1.1294391 0.04793313 -5.660439 0.6173797 -1.2249423 9.763478 -5.661751 25.341019 11.700352 -3.0348728 12.3167515 3.87245 17.262026 2.6304038 -2.6559443 15.845284 -4.135113 -3.491664 8.713346 -11.274466 3.2983732 12.051626 -9.256641 -1.4349462 8.853428 5.2043896 -0.9596852 -9.382495 1.6187302 6.6779265 -14.68598 4.055365 0.64869857 -6.492473 -19.208632 14.295909 0.8078735 4.6329684 -12.949681 -11.254699 -5.9656363 4.919117 7.9869995 -5.834616 11.60822 4.3629036 12.416441 -2.6894069 -0.66708636 -2.185155 -0.6158103 6.1706867 -1.8670775 0.1984954 11.426859 2.803423 -3.466311 -5.7178984 13.391469 -2.1355762 -18.692953 -3.838546 11.429067 3.019445 -4.5482025 4.424972 1.608126 7.780549 -9.405352 4.8500915 3.1201699 -2.3746154 19.691929 -12.270177 -6.6048765 8.077434 13.881403 10.347228 9.520121 4.5704737 -15.976666 -5.2110286 9.583277 -22.269604 18.850822 14.480257 -15.604362 10.866837 -0.029975053 8.745567 -19.723083 19.559534 29.223295 2.7611213 4.9763393 -3.4294853 24.944098 16.509134 -9.175216 -1.0025778 3.9277565 7.2604403 27.329197 -13.990512 -10.351795 20.31182 -13.727017 2.2387993 7.7767544 7.009549 -15.863364 5.436616 3.548345 7.5823092 24.72094 13.961862 24.441483 -6.8871064 -23.021288 -0.6349974 -11.997398 -1.5793254 5.072243 -4.1964455 35.75857 8.288564 -14.682899 0.8723253 9.381119 14.115818 12.445947 -4.1073966 -5.2765536 2.611288 21.926603 19.645124 -5.381879 -2.6276374 -12.850458 -0.05813352 -15.329516 3.7119954 3.2659602 -2.1716766 2.7902522 -8.181659 6.295762 -0.2572125 11.280858 8.57354 4.9019604 5.4417653 2.6814716 10.552488 6.656213 2.872601 3.9079733 1.322004 0.15899134 0.81796503 7.9373536 15.79267 7.9069805 -1.717928 -0.18250781 -1.3826566 1.5004544 9.79807 6.8108506 -2.2661653 -9.1883335 -2.8757677 -3.7967615 10.295822 -5.0306 -1.2105576 9.00708 -6.5334644 -1.2017573 0.21316648 -2.7086976 14.687985 -9.772126 -11.219264 -11.954435 7.168818 2.603413 7.8500957 1.813803 4.114838 2.3269038 1.4516804 -0.48318723 -0.67467624 12.625872 0.77934057 -18.992075 -11.465894 -2.9465017 -1.5129313 -2.5025885 -2.3221185 12.234876 0.9716517 -0.2642468 -7.7520556 -5.261181 -1.8163676 7.631595 5.03367 -7.917021 9.173568 7.5069213 9.436935 1.8832194 -17.01452 -7.582928 4.9990335 -8.888736 -8.878372 3.3850272 -0.3444285 2.3192897 -4.3991194 10.196718 5.622123 13.649445 -4.9683723 2.3208508 2.5196147 -1.6197912 1.7313584 20.00703 19.198154 -3.217234 -8.915312 7.309716 7.710593 -0.48621726 -1.4430261 3.46656 0.9032171 13.243221 -11.000648 -8.748646 -3.628722 15.59856 3.7605836 8.931277 -11.806897 25.46355 -4.6625605 2.754769 -22.687418 -3.961572 -5.870472 12.021513 7.5557375	Alpha-KDN-(2->6)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (2->6) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
21580417	2.4391968 6.089131 -3.5151505 -3.009172 -9.885024 -1.987995 -4.653279 -0.72123355 4.3070064 6.5206075 8.907822 -8.542495 -0.31832594 15.940167 2.4846587 -2.651047 17.021757 -1.3716404 -13.483874 3.3098304 -0.25563288 -15.536514 -6.695974 1.3122355 -5.891745 -1.6178071 -1.4047693 14.653402 -1.8756025 -10.081203 0.33698434 -2.0984712 -1.1758289 8.659593 8.117679 3.5420308 -3.0085864 6.396978 -4.564804 -0.38182613 -2.0431151 5.7248077 13.740059 -10.146662 -2.1067853 -5.216676 0.60935736 -1.8589232 -0.018263534 2.3466592 9.112133 -6.580546 5.296369 5.5689297 -0.4719943 11.37114 -2.8917215 2.2856429 -1.3338785 -1.0086296 6.890617 -4.5300884 -7.255742 13.938805 -4.276236 -3.9678705 6.8174996 8.301715 0.84980804 1.1091044 -3.9949372 -0.48703107 -8.377488 -2.3501155 4.7864656 -4.4660115 -2.5628164 13.13042 7.8974648 10.554716 -1.2353928 -3.9538808 1.0601294 9.994768 2.2661102 -4.330513 1.0549189 -5.953235 11.681552 -5.8064566 1.16492 0.14313202 -1.9986758 1.1641566 -2.8915288 8.506034 3.0566318 5.5139823 -5.654542 -2.9850688 -0.015940065 -14.991998 -8.760882 -0.17947465 6.4388475 6.3630047 -2.8625257 -12.001903 -1.5453023 7.9343405 -8.234824 3.3926232 -2.2825918 -4.2652264 8.398964 -2.6154137 0.40243632 -6.4473777 5.7621536 8.847633 2.3470502 1.7928922 -4.6813674 -2.734186 10.489681 -13.359125 9.622331 0.94115293 -0.9144331 10.222734 2.746708 -0.9695139 -10.734098 1.9824928 13.811613 5.7634573 2.130069 4.7519584 10.606264 12.392455 -5.615661 -2.40799 -4.4552417 3.7179537 5.5568376 -9.132052 -8.9517355 3.6223316 -6.141955 -4.260924 -3.311888 -2.5908604 -15.460113 4.325352 4.0817323 -2.4106514 4.068144 5.2746215 4.574782 -7.2900896 -2.4155595 4.55245 -4.0907493 -5.342602 -6.621086 1.0600923 12.577451 6.234154 -10.202568 -6.220094 1.8277514 7.982838 2.3347592 -1.0457472 -2.94501 -5.144315 2.2441123 7.19528 -0.46886396 4.512118 -1.7969259 2.094489 -10.083258 -2.9378457 3.5496771 -1.4482446 -15.355472 9.248315 3.8408139 1.2846358 7.8685308 4.9243727 3.1865995 -6.363906 3.6535327 -1.7155817 11.41603 -2.6519737 1.6883361 1.8580447 -0.8106631 -2.1845534 3.359163 10.65888 0.75356585 3.7716627 7.728407 -4.1719546 7.1874084 5.2955704 1.4843334 4.8183746 -3.1185782 -8.053691 5.777514 -0.41326848 -0.77829105 0.507983 1.3015828 4.5271378 4.9810424 -7.6679826 -4.490489 0.3132578 -6.388954 -7.913273 5.11025 -0.18032224 1.8716751 1.2177651 3.493845 6.997421 4.800643 -8.477581 1.7344687 2.3262734 1.544337 -1.6238098 -2.6868193 -12.266282 -1.7778722 -0.42857605 -8.977751 1.606583 -6.4597673 -6.8927536 1.6771085 5.11596 -4.734114 -6.2443604 3.574193 3.2463737 -3.4672644 -1.3984605 -0.43401396 6.708177 6.0678267 -2.6938741 2.9903042 -3.6438682 -5.897622 -3.9994597 -7.3070583 2.6374152 -6.2478647 -3.1230245 2.1374383 0.26050255 2.4271405 -3.519223 2.7093961 -3.1299264 -1.6228681 15.468955 5.3847413 -3.7003262 0.7343517 9.9331455 -1.4481254 -6.9811654 -19.757824 -4.7213926 -5.6815095 5.288924 2.4320517 -5.373021 -8.449911 2.970383 12.457871 3.3025513 7.165372 -0.08279383 17.853191 3.6518364 -4.5668154 -13.39983 5.280855 -2.3910837 2.232105 10.983357	Berkeleydione is a meroterpenoid found in Penicillium rubrum. It has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor, an antineoplastic agent and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, an organic heterotetracyclic compound, a terpene lactone, a tertiary alcohol, a methyl ester, a beta-diketone and a tertiary alpha-hydroxy ketone.
2745721	-0.80110705 7.6588078 -3.6032212 -3.8746836 1.3575372 -3.8255172 -9.098381 4.009146 -2.2403104 3.07936 5.4050975 -6.8546715 0.17587824 10.411422 3.7481117 -4.127299 2.04068 -0.1782397 -10.084093 3.4446054 -4.0345507 -1.2675083 -1.8202586 -3.8809576 -1.8027891 -0.8169202 -2.875409 4.9245367 -1.3581005 -4.31454 0.47269094 2.1882236 3.177885 4.4633794 1.6423094 4.2992067 2.44269 2.1686983 1.7497315 -3.0763812 -1.0843513 2.581694 0.37929648 -3.5258055 -3.0934699 -2.8226779 7.6819754 -4.5003643 0.6743585 2.915456 5.453894 -0.67443156 3.840214 4.0748277 -1.3901144 -0.15748388 -1.6649781 -5.193314 -5.72454 -0.9145738 0.25244078 -1.4593223 -0.09755054 1.4937202 -2.4922402 0.6412434 -1.4171498 2.243843 -3.455614 4.744994 0.31661856 0.43507355 -4.388758 -1.6201799 -2.2314765 1.2104232 -3.877586 7.1784616 6.420676 7.264537 1.6722229 -3.0532377 3.4949207 1.272377 -3.2358773 0.37745512 2.0107956 -2.691032 6.419534 -3.9307346 -4.7736297 -7.6266923 0.03464935 -1.2298388 0.4635089 1.8484566 -0.6126509 0.669231 -3.746797 1.2098639 -2.9130473 -5.985056 -5.151322 -2.306601 4.12736 0.76235646 1.9593812 -1.9519128 1.2744808 0.0885813 -3.9791365 -2.3029718 -4.5135136 -4.9398484 8.049235 -4.682857 3.073778 1.5601819 2.9738758 6.414355 3.486134 -1.6677184 -6.940028 -0.6974534 8.677928 -5.066606 7.8890243 3.1890712 -0.86641973 1.7433695 5.012254 1.3073965 -7.2925167 1.4961498 8.615628 2.7335346 -1.6887769 -4.496061 2.4612067 6.546329 -1.6032833 -1.6246789 -2.2806885 5.19023 7.490414 -4.9290414 -2.747051 2.4495919 -9.214887 0.98156554 9.692897 -4.5686965 -13.213648 2.2909033 -2.8087516 -1.9779656 3.2305522 1.3493643 0.6473683 -9.205899 0.68609256 -1.291871 -5.69019 -1.9663085 5.5057635 -3.377469 9.741233 3.0943308 0.8497309 -2.3930006 -1.0307072 -4.5775127 7.4408574 -2.1184773 3.1368847 -3.4388807 2.5183015 -1.2249775 -1.4926182 1.2234204 5.0825 -1.0711073 -2.1697092 -3.0912526 4.5442343 0.36696622 -5.4597597 3.9057784 -0.8558952 -0.9117404 8.570558 -2.5702379 -2.6817868 -2.5214388 -4.615647 -3.1504679 -0.506626 -2.7150285 -0.17020512 -1.5524598 3.2684643 -8.567182 0.6174076 3.5122159 -0.3316236 3.8758621 -0.040865388 -2.7684824 8.519552 2.7431734 -0.92036366 9.727979 3.8598704 6.048642 4.2864656 4.242666 0.38718313 5.3296547 -3.1717134 -2.4796011 1.689281 -14.899219 -5.625069 -2.7301831 -6.9480896 -0.15180573 8.576436 -7.3210754 3.677492 -4.3482795 -0.9103701 8.638387 3.7053835 -3.939781 -1.1516957 1.6852999 -0.9488092 0.36645594 4.1247106 -0.59721744 0.46773914 -7.335536 -6.0250754 0.5085351 -0.50814456 -2.8880146 5.735066 0.13266394 -3.3459418 0.04800585 1.7553374 3.9181256 6.0322676 -0.8719779 -2.794109 1.5619391 4.3230486 -4.9075823 0.3177676 -8.025934 -1.1351123 -2.1681614 -6.9128737 6.752174 -5.929915 0.106648 -3.4260898 1.595713 -0.21370012 6.4511285 1.675367 0.52711326 3.2939775 6.5978847 11.132799 -5.5208416 5.2101073 3.6301289 0.23180512 -0.5703951 -4.837802 -6.9989266 -1.5229192 7.2703137 3.089606 -3.4082227 3.7488863 -0.8207408 3.0269313 -3.4310572 1.1386096 1.4297668 5.108758 -3.3919563 2.2592 -4.419841 1.583831 3.0959167 -2.4726756 2.5373788	4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine is a member of the class of isoxazoles carrying phenyl, 2-aminopyrimidin-4-yl and methyl substituents at positions 3, 4 and 5 respectively. It is a member of isoxazoles and an aminopyrimidine.
16755630	7.0966096 19.668095 3.0803843 -31.790115 21.170818 24.369377 -7.834116 6.7479024 -11.556881 7.974404 14.574184 -13.773021 -19.008211 7.171775 -7.3684945 -18.982132 -3.211747 18.306192 -38.140244 6.621769 -26.045805 -11.328254 -13.713337 -52.727757 -29.407478 21.119581 -0.7513222 67.19724 -32.452194 -6.165536 -1.0918983 1.5939384 -5.04272 29.006678 35.71425 7.794621 -4.364009 85.038 -36.601326 -9.483816 -23.38785 -24.815018 -7.856924 -15.95696 -37.327118 -6.5552855 12.653215 -10.750448 0.6920389 38.494495 30.526945 -14.773663 15.104082 -13.892301 5.7546234 -22.924717 -1.8840576 -11.167712 -2.8794374 -24.992775 -12.831688 -23.979265 11.48228 39.81955 25.194977 2.0638752 8.3204775 -44.87982 19.986296 17.12591 7.0166945 12.663381 -4.3864226 29.823324 -20.78478 25.940485 -21.110191 45.14556 0.04680098 2.8380752 -33.801666 -14.433683 0.36879677 -21.17776 -6.186488 -10.252883 1.4473314 32.72908 99.6489 -8.090963 -15.327663 9.36734 14.065761 -5.990261 -16.781029 -17.288725 10.398076 -32.14866 33.51597 37.195705 27.227734 18.796753 -9.95165 -30.225382 -31.632706 12.633085 25.49122 -27.260128 4.729495 76.78563 -56.59406 14.09255 -55.34719 20.225863 25.405855 -1.3925819 -10.352139 -2.9171588 -4.2164373 54.42393 44.78278 2.7071662 -48.60801 -4.387981 12.927664 -101.52073 76.67135 31.51154 -6.6772275 41.20162 64.95148 -56.246693 -18.415512 58.39898 32.07525 28.680082 -3.9821997 12.292718 61.23257 17.194265 -39.172977 20.80234 -3.2241738 9.7061405 46.99134 -65.02426 -16.578037 69.7023 -47.450764 14.615625 26.28375 28.217306 11.635049 -3.6097481 -35.24625 38.938072 34.938263 56.51302 62.145824 -10.997009 -47.413494 -16.474487 -44.385452 -20.15109 51.666985 -8.229881 26.39053 23.819475 -35.219387 45.989777 54.134293 34.182663 8.667313 -35.433975 -7.9256525 -25.476698 69.101814 21.35395 -41.71042 -55.24066 -4.54213 4.12265 -23.053383 -15.112088 13.149771 27.2469 4.8447356 17.563074 9.513722 14.194791 13.614607 45.157013 -10.488845 12.19187 -6.6220813 -11.0781555 -16.19755 21.184237 10.098318 15.93468 -56.37802 -0.45225984 8.227376 30.415524 24.43928 -17.352818 -24.316862 3.614366 -30.006853 22.560747 -40.44156 -38.92022 -2.751204 -52.828743 -10.756752 16.361055 -23.73797 22.975174 20.724022 15.545193 10.4566965 25.972763 -24.286528 11.02559 -71.37989 -10.512366 -7.6062593 -1.3477798 0.9016046 2.0495143 2.6219282 14.044289 -17.23457 -24.762789 -1.9832313 12.796434 54.044117 10.532958 -24.962318 8.845569 44.649204 8.661562 14.749802 -27.232883 29.207537 -3.1900623 24.351398 -9.198641 -8.78253 24.461082 7.5199685 0.93167454 43.999207 -11.245551 -9.781622 -5.867999 12.522974 -59.15108 -2.5968304 -14.990782 12.015269 -18.476856 5.9409914 -30.402405 73.36834 -9.584049 -8.783329 -3.0899394 -10.084947 -26.09901 -19.60484 -6.6021824 35.50852 -15.269289 52.639355 57.670105 -18.915382 -63.49735 13.520651 8.474576 -0.13516906 -26.324701 -29.920492 -34.051453 49.944263 1.2633811 12.481804 -16.99428 25.556967 15.329738 -12.451674 20.135338 36.773308 -3.2161386 61.810066 -31.601377 -5.748194 13.8349285 6.4704843 26.463003	Tetratriacontaethylene glycol monomethyl ether is the hydroxypolyether that is tetratriacontaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It derives from a tetratriacontaethylene glycol.
72193811	12.1164055 26.68696 8.44685 -15.713317 7.1128483 -29.254816 -9.843194 19.756243 -5.721899 20.51595 28.757153 -22.64996 1.862422 6.2614174 6.0308175 -14.758571 6.8681726 7.7897367 -42.771027 12.328758 -24.323908 -20.264622 -16.492197 -30.382248 -21.653389 16.230858 5.9752817 29.871927 -14.985291 -21.114183 0.060790546 -9.446984 -2.2686195 20.655561 32.593224 17.09748 0.38582447 33.536633 -2.8913598 13.237774 -12.732665 -14.301504 -6.1027427 -9.529386 -28.524418 3.6458912 6.137858 2.8675804 -6.6052246 14.316041 32.083385 6.295363 22.562174 17.015472 22.54303 -15.273795 3.1152043 -1.4690346 -7.786317 -16.932528 5.2831936 -25.813982 8.783354 29.14192 4.610672 0.37018657 8.423552 -0.110952795 10.000605 -7.852838 3.5271602 3.3741367 -23.949972 12.697472 -4.1725707 6.556584 -19.709017 17.124702 10.579155 8.274721 -16.167994 -10.410722 1.9205524 19.62198 5.5498085 -4.0944805 14.126462 9.682067 30.663477 -18.00549 -0.7351653 5.6267195 15.948382 -1.2756398 -9.070701 -1.0928267 13.860908 -1.2173716 10.184936 11.914166 16.143969 13.079279 -17.219854 -3.0499625 -13.827584 4.6931334 1.0315592 0.98821104 14.011602 31.98586 -24.768702 0.18158293 -24.977041 -6.8771424 15.28289 1.284523 -10.412608 8.417079 22.89493 25.01813 36.97189 0.14728934 -25.305117 -0.077715844 20.628916 -45.325176 38.001858 32.505165 -6.1690497 31.455727 27.29391 -11.23508 -21.752779 21.650187 33.29216 -4.6953287 13.30787 1.1726954 40.998264 16.34886 -7.511637 -5.6814647 6.884142 22.201155 38.764473 -41.53524 -9.466952 39.30683 -32.048542 2.245713 15.510514 -0.491714 -32.946472 4.9658628 -10.745104 8.611694 20.128086 32.25313 40.298824 -12.284206 -25.693981 8.832777 -23.643631 -18.883984 21.415949 -9.303262 30.02639 24.399162 -22.249666 8.016542 8.830306 22.516817 9.202365 -4.1612587 -0.021332711 -4.9747863 39.117104 13.881257 -12.2515 -18.280151 2.2708347 2.8701928 -12.495275 -3.0315754 21.155485 5.122389 -7.125167 -4.083011 11.486545 10.940253 16.162033 28.565527 -0.13382408 -4.2690053 -5.583814 10.362415 7.23425 3.704822 5.042101 1.6286254 -12.924652 -9.719355 14.552332 17.736341 7.7663274 -5.6673203 3.588842 -7.204479 15.611321 10.9179945 -3.1801639 4.48651 9.172956 -9.413261 1.1384532 6.0529256 -6.868065 0.56918335 22.338537 -7.0490108 -7.8519516 3.4427257 -15.424105 11.918846 -40.06654 -4.966267 -13.646892 -2.2180607 -6.6635985 7.633588 2.308704 15.525323 -9.043622 -13.282208 5.132357 1.4880434 32.731537 -6.8333535 -10.500244 -8.609609 4.7364306 -3.6355412 2.7052898 -10.92566 15.330624 6.4710956 2.2528348 -7.435106 -9.182068 14.237689 23.996979 8.253664 4.627391 3.5301013 1.1657784 1.6133462 16.171093 -25.728922 -16.142136 -10.457273 3.775298 -14.721702 -5.4555545 -9.477494 12.546393 -2.1444623 11.212835 -4.1228304 21.350113 -9.708421 -7.2146173 1.9518086 12.939448 2.261941 20.383001 21.781027 -3.74865 -14.563675 11.954556 -3.6509688 -6.2939205 -2.8383784 -14.151213 0.7090833 24.353462 1.059931 1.6872946 -11.821213 16.095446 4.5200577 23.650373 3.8505824 21.24876 -7.3994203 9.687926 -21.938477 2.6056256 9.788456 8.222116 11.808976	(3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA.
7874	1.0568343 -1.8480927 -2.0778887 2.297076 -0.34166515 -0.8936317 -7.4292693 -3.9503 3.0384805 6.7655187 5.3126383 -3.2757933 0.016612 15.151957 -1.2309228 -14.774074 6.4747696 -3.2649024 -20.85646 5.1134295 -0.95784175 -2.8598804 -13.788293 8.533207 -14.878306 -5.986229 -7.31483 0.8381032 4.944206 -12.218501 4.3369803 -2.3837647 -5.1873364 15.83833 22.085962 -1.0833362 1.6868083 18.451977 6.865654 -9.189298 4.146103 0.06913568 -0.9890703 -2.3199968 -8.717281 -3.4234366 -5.529299 0.8772172 -2.8563957 4.851955 10.329202 -7.720832 9.059654 5.2630625 6.8562517 4.755666 -0.17874789 5.77701 -5.6514044 -8.779706 14.59111 -9.015881 3.0190551 19.628073 0.35889375 0.5929071 7.07614 6.1266212 5.2518616 -6.813797 -4.521689 -2.3038757 -14.106136 4.870607 3.6210165 7.8452954 -4.0075536 7.5961328 5.6276164 4.435715 -2.9988468 -0.4786939 -3.569457 24.400173 0.76379526 -3.7291021 13.196913 -2.9516454 8.70827 0.36167857 -2.114208 0.5995206 0.35510588 -7.2099743 -8.283853 4.0115566 12.590809 -0.5266986 8.024015 1.5122519 8.479763 -0.55204403 -4.3059835 -0.97814417 -3.0224328 11.853851 9.93389 0.082088545 5.565146 10.535668 -15.569545 10.630055 -6.5117707 -12.421913 8.448228 5.4679427 -11.62882 -1.2852769 8.396985 10.876843 11.925284 -1.2848253 -2.5293508 6.4871793 6.755908 -18.607494 13.737137 7.0410876 1.7005422 12.911952 -4.5738454 -6.719548 -9.503731 7.3516192 5.3097434 -7.426825 7.2096977 2.7499382 8.684486 1.5237882 0.38741517 -0.18783255 7.755084 -0.63026226 3.2206523 -4.466334 -8.119516 10.469389 -15.004804 -7.734735 -12.145467 -5.949505 -9.516609 10.124805 5.3898396 -8.202158 -7.015188 15.126094 12.258698 3.6019921 4.0703936 2.3845403 -3.6383858 -3.5454075 1.539044 9.493336 5.6564684 8.735602 -6.8511286 0.04789135 7.635228 16.124105 -4.478838 -5.6615996 0.042823687 -2.9185424 16.408482 -0.5634095 2.6854076 -4.471244 -6.817959 6.5703206 3.2623827 -0.3672428 7.7337594 5.51055 -18.97104 -0.15575506 8.788282 -0.22609065 12.723349 4.725714 -8.575068 -10.282196 11.217088 -0.80352837 6.945208 -0.9194494 7.594532 5.405417 0.39656556 13.489318 -2.6934536 5.896912 4.482226 -0.74893916 4.7994094 -6.5659523 8.845083 5.349835 -7.5024776 6.183034 -4.0875916 -5.542367 3.8819115 6.905235 3.761472 7.744914 -0.5520102 2.6935391 -9.939597 -8.840254 3.3738549 -3.9860878 -1.8344383 -2.068642 -3.8132782 -9.292716 5.864195 10.509008 -5.5796337 6.338185 5.531781 -7.032935 14.538214 11.016697 2.1963453 -2.5750828 -10.337244 -13.678596 4.8263984 7.4870443 2.4213836 -0.75028056 -9.283725 -3.7398813 2.1987994 -8.651908 -11.769776 -6.0058937 -4.1401134 -0.87250674 10.1423855 9.776897 8.479851 8.059062 0.29314107 -1.9765307 -5.095093 -8.221659 -2.573718 2.7814555 -0.933866 0.59439075 5.149643 -4.971823 2.824265 3.0531607 4.732456 -1.1270064 -3.542803 -0.9431621 6.5857706 -1.4276552 8.818619 -5.1607437 1.326725 18.06786 6.2527494 0.40586025 -7.40926 -0.26716214 -4.065555 11.7214575 3.4329498 1.8605134 -11.946617 -6.083227 1.0510471 0.3480255 12.011046 6.763163 12.291951 -4.4748645 -2.4791253 -12.98212 -7.5292068 11.130116 -1.7925268 1.8804299	Tetradecamethylcycloheptasiloxane is a macrocyclic organosiloxane composed from seven units of dimethylsiloxane. It has a role as a marine xenobiotic metabolite. It is an organosiloxane and a macrocycle.
50986126	-0.570848 2.8726141 -5.4666486 -14.672143 -7.9081936 -5.132394 -6.3869166 6.3824115 -4.7883415 11.086204 14.314015 -12.002725 11.262052 13.092048 9.999189 -9.848824 11.644125 0.23905563 -24.840355 -8.324587 1.5385474 -11.564393 -3.904029 -16.8566 -4.699156 -3.2319467 5.5100937 30.641666 -9.160427 -9.556332 -1.9809827 -1.4144835 6.7505274 5.4645886 14.697156 10.307494 -1.2746722 7.936856 1.8904622 -1.1475557 10.3996315 -6.1063113 -1.7259765 -16.857449 -9.854 3.6412423 3.6416156 -0.55420166 1.6785238 12.142869 12.046039 -6.2807856 15.034249 17.167599 7.5291066 -1.7945051 -8.809569 -6.441913 -3.376946 -11.755991 6.1157384 -12.181014 -0.35410082 18.369791 -6.8244553 3.3398976 5.5068665 -2.9869552 11.189639 3.1542847 10.325131 3.2446992 -17.39648 3.0816317 -6.571142 -1.737525 -12.737844 9.24899 11.79219 -3.5194213 -10.262745 -2.4429846 -5.6490903 7.076075 3.896346 -0.40240428 -0.328554 -6.3654213 15.010404 -4.591414 -3.8026028 3.7530406 15.679896 1.5003242 1.7260333 1.9344163 9.395046 2.0410094 3.6626425 -2.6338773 5.9980264 -7.8766656 -16.07407 -8.450197 -5.3063307 9.127816 -1.7631508 -4.335745 10.011774 3.3064773 -7.154759 4.2933517 -19.183628 -3.3275597 -3.359655 -8.817877 -6.6685915 3.9178028 9.311062 22.157259 16.116602 3.4621956 13.03374 4.7029414 6.1979437 -26.347555 15.70159 13.384052 -6.817387 14.4682455 10.634119 -3.0784574 -18.912392 9.017088 18.781502 -1.1808329 -3.2173424 4.7590184 31.102646 18.177143 -14.613661 -1.6412312 -5.137873 13.454214 12.090283 -39.207047 -5.5859184 3.7787554 -24.337894 3.4181924 -6.1412206 -1.92154 -32.05916 12.771888 4.26341 -1.5479631 12.423784 19.222961 24.27108 -13.46756 -25.509056 7.766488 -3.0440302 -16.538198 9.246257 -3.6176817 6.974819 20.616556 -11.233964 1.6024902 5.87663 16.853754 0.5845318 5.87116 -9.313275 -5.1507654 19.417917 15.285188 -11.796994 -8.261744 2.7547786 -0.76983345 -15.914152 -3.8638403 15.786339 1.6201334 -11.476486 3.5378482 1.359057 6.1972265 2.2005808 20.400415 7.3486786 -5.907918 -0.33461556 2.7314866 11.642285 -1.9229113 4.4140043 6.385178 0.18683547 -2.1359465 9.453094 9.279712 -3.8615537 -5.970381 4.209921 -7.0443363 6.9088116 1.0498252 -12.307104 9.305309 0.9468147 -15.961871 8.575484 -4.7579446 5.120945 0.4434991 12.527095 -4.8277984 0.8726773 11.885405 -13.306353 8.485978 -23.317747 8.733013 -1.3291636 2.463568 0.13961878 1.6356381 5.413057 6.799066 -7.240083 -10.474048 4.732564 3.344678 4.063995 -9.494222 -6.626165 -14.217997 -2.5934286 4.220516 -1.3367705 -6.7122645 -2.4987335 6.340526 1.7194359 0.028559837 -5.6730046 14.875904 3.6288247 0.7108377 2.623318 2.3069422 1.198655 -7.417675 9.678001 -12.924103 -3.8485715 -6.2779016 -2.7374356 -20.493013 -9.596011 2.8462586 -2.6289177 13.222652 6.7005763 7.087134 7.5909667 -1.2527521 -5.109282 -5.818891 7.685858 12.05578 2.838807 9.27158 2.3406296 6.4258304 9.128693 -1.8714675 -23.382883 13.632161 -14.742933 -0.4750987 14.114361 -5.446636 0.06983268 -2.0001745 19.846704 12.498922 14.162503 7.1296606 12.397803 3.5132883 -0.7629024 -12.248734 5.330455 6.255715 5.383389 3.9345274	3-demethylubiquinol-7 is a 3-demethylubiquinol in which the polyprenyl chain contains 7 prenyl units. It is a member of hydroquinones and a 3-demethylubiquinol.
91855166	-4.7573586 6.0357184 -1.6648176 0.80821186 0.011340156 -22.307028 0.86348 1.7171634 10.502535 5.089149 4.010663 -6.802339 -7.2432747 6.8894334 8.443779 -4.7005486 3.538118 -7.064343 -23.546848 12.481823 -8.954326 -15.600792 -7.6984534 -6.8054996 -6.113613 -1.108284 2.4432745 8.30389 -4.2741313 -4.671708 -0.08139655 -2.0824347 2.8809628 11.969844 11.009165 5.0578403 -4.899491 10.413507 0.20447719 -1.1514382 -8.104259 6.1888647 1.6636987 1.8889309 -5.174178 -1.7367408 3.7897596 1.2867005 -3.8031912 19.801868 7.684304 0.62561405 12.249231 6.4846373 10.388989 4.259872 -8.583314 8.602925 -3.7060506 -4.1403875 6.57141 -7.815048 -0.6438741 5.605012 -10.749094 2.2000582 6.5602584 4.9388266 1.5832895 -2.769203 4.374405 0.45076704 -7.8947186 1.9958007 -1.6670744 -8.676018 -18.153168 13.641368 6.086038 8.561798 -5.174843 -8.203076 -4.047447 3.965196 4.4524813 -4.5815477 0.08970768 3.901236 10.203979 -2.5012732 -0.87753546 -0.630788 -3.6521442 6.3546715 -1.8835036 -2.8211167 13.158727 -2.3699057 -2.406582 -1.0004779 3.094174 -1.334677 -15.481918 0.5931194 8.202429 1.916874 -4.571701 -2.3052132 1.9647372 3.1784468 -12.971419 4.3694367 2.235412 -2.806115 11.692836 -5.7807684 -1.4809304 6.1781445 6.376708 13.134115 10.052418 2.3236825 -11.49908 -9.76195 9.5770445 -14.481091 18.035332 5.6916375 -9.904022 8.200082 2.738444 3.218613 -11.233588 15.558894 17.421959 4.213769 7.7372413 -4.982485 14.66879 13.242436 -8.392088 -1.4383168 0.24610677 2.6801498 22.978745 -8.389183 -8.592531 14.039757 -8.921244 0.11177513 9.753929 -2.098257 -5.574979 0.66026324 0.9409144 5.20591 17.360949 5.7335987 15.2999735 -3.0569153 -15.148993 0.97611266 -9.9697485 2.9671762 4.919589 -4.2424965 24.907701 6.0349283 -13.780751 -3.2511399 10.552964 11.021929 10.574439 -1.2498642 -3.3297338 1.9459097 15.824246 15.159016 -2.608066 -1.3649166 -7.1892266 5.704542 -11.735833 0.32996488 2.9946108 0.82886493 0.5336441 -3.8853688 5.267954 0.06903146 7.4293966 7.215767 6.980597 7.9162126 -0.4506812 1.3613878 7.468829 0.8167285 0.46924028 0.5352766 -5.1176376 -9.294589 8.069 14.449573 4.4776096 2.5355048 0.077917814 0.25071624 2.524796 9.902567 -1.312253 -1.7195305 -6.385384 -3.5237327 -0.31217122 6.5563335 -2.3626492 -3.617458 2.7720554 -5.6116047 -4.876613 -0.3694638 -7.205551 9.814662 -4.2986493 -10.211684 -6.837462 7.516629 4.630719 5.0611053 2.041949 8.747034 2.5300248 1.8769215 -2.214908 0.6403205 9.9571495 -0.26014635 -15.172103 -6.6114244 -2.2341356 -2.5955331 -2.299823 -0.18011668 4.5975413 -0.010117531 6.1076984 -7.8636675 -4.730987 -3.803092 3.5159087 6.1476398 -3.8731103 5.73011 -0.41815826 5.2456903 2.1816218 -13.5363035 -2.8139331 2.474743 -3.432818 -7.4224596 2.5700917 -1.3921397 -1.1758862 -6.7315025 5.6853266 6.5988975 6.3072333 1.2960753 2.3696055 -2.0366428 0.82882583 8.872976 15.324728 8.570494 -1.112946 -5.706571 8.725846 3.0701535 -6.1859446 -2.6430287 1.5837886 6.9142113 14.280164 -12.337618 -0.29435632 -3.264968 14.134051 4.224117 9.894308 -10.726041 17.925768 -3.5451808 1.8751357 -14.880021 -1.7661682 -5.003453 11.162006 5.427926	Delta(4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S6S is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetaido-2-deoxy-4,6-di-O-sulfo-beta-D-galactopyranose joined in sequence by a (1->3) glycosidic bond. It is an alpha,beta-unsaturated monocarboxylic acid, an oligosaccharide sulfate, an enol, a member of acetamides and an amino disaccharide.
21145105	6.783724 5.4427643 -1.1414497 -5.425606 -5.985281 -7.4165273 -5.6848307 0.24517864 0.7968449 9.655133 7.7646465 -11.340278 -2.5269656 11.457499 2.3978977 -0.5311971 9.278239 -4.2547183 -8.737571 5.8038325 -9.741953 -11.910852 -9.971085 -3.371108 -10.946665 4.4086194 1.8077364 18.929049 -2.4050083 -8.5336485 1.6380554 0.25340408 -3.7622008 8.537686 13.787454 0.93339026 -2.5940905 5.037142 -7.762614 3.6014438 -6.298296 0.7929232 14.43863 -1.2709241 -6.126922 -3.3936105 3.616951 -0.32667702 -1.9161037 5.8661213 8.562631 -4.48517 6.683721 1.4332854 3.7613726 6.525677 2.6027744 6.819737 -1.037567 -2.3154788 6.7038856 -11.909861 -1.7924389 14.698065 -4.3269334 -2.4480407 4.4741716 4.128381 3.2885447 -5.3299994 -5.725675 4.044772 -10.696272 -2.270018 2.28921 -6.0190673 -2.7776089 11.608211 4.195505 5.57205 -4.5951743 -1.3325981 -1.7825692 8.679178 4.6626143 -7.758365 4.9209867 -4.0909195 14.590583 -4.0681868 3.2652059 -1.4695704 -3.1622052 2.204414 -2.2336278 6.8203316 -0.4342059 4.2944436 -6.7000194 -1.2602463 2.0364873 -8.62938 -8.305527 1.3329118 4.3860745 5.519238 -9.269331 -7.9391427 -4.341121 9.894381 -9.66518 3.2955925 1.1651955 0.462027 6.572025 -5.715734 -0.33735162 -0.881776 8.04191 10.475511 6.1765785 4.1246424 -4.6155066 -1.0337564 7.3747 -13.652475 11.496067 7.270355 -5.009725 6.894687 6.808597 0.21358338 -11.642819 1.8249359 8.700403 2.7906263 4.1670203 3.8711014 12.995442 6.4425464 -8.386915 0.7175358 0.5834397 6.4473114 3.5822177 -10.281416 -6.6981206 6.3405013 -5.8987837 -0.0741139 -5.4782243 -3.72983 -9.183922 4.8890557 6.7838407 -3.1115067 5.232275 6.364561 8.996803 -3.3097482 -7.697139 2.7866316 -5.866908 -6.602075 -12.102792 -2.4711432 10.029931 2.834489 -6.069627 -3.254763 -0.32678443 7.3982677 0.36201355 2.4665668 -3.3131115 -5.3636146 0.17749313 10.790602 -5.123823 -3.2097168 -1.631197 6.3840995 -6.8007784 0.13249245 6.6317425 1.156016 -4.8193817 1.9854215 4.3996315 6.900019 8.888089 8.970167 4.1804075 -8.008804 2.1845355 1.5203624 7.7178383 1.4681417 3.4217727 4.1242776 2.074058 1.6162915 7.400095 11.212176 3.2520452 3.6036325 6.747176 -0.96014833 4.076705 6.6863575 0.97205955 -3.315448 -8.637421 -7.7785697 1.5605847 2.5501034 -1.4223479 -3.1583836 1.6522483 0.99006516 5.4569564 -6.067098 -6.0421276 0.54849875 -2.7868354 -9.427571 -4.8417854 3.0162995 -2.5673902 9.405445 -0.2704083 0.56890225 2.6304252 -3.504843 5.6267147 2.475517 6.267122 -0.05185833 -0.8373289 -9.358922 -7.1114206 0.35560697 -3.8205585 1.4198798 -4.084855 0.002881065 -1.9710476 6.0340495 -5.6191893 -5.6336713 4.7606773 1.9757371 -3.010611 3.5659115 -0.2705538 9.283009 6.2695403 -4.8027263 0.8887905 2.1014786 -6.186391 1.4923224 -6.1938 0.16980983 -2.8333726 -2.5695856 3.8227296 -1.3584634 7.653035 -2.6090891 -0.8246596 -3.776041 -3.90171 10.445029 9.186163 -0.85778195 0.14006937 1.0695392 -1.4087389 -7.5665317 -12.613737 -1.7225199 -0.3471849 -0.014511138 2.9260118 -6.872231 -12.944295 -1.0857947 10.65281 5.0452976 8.636535 0.36544394 15.340873 -0.28422326 -5.7715774 -16.635092 0.3078745 -3.383795 3.3853676 7.6256676	3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate is a steroid acid anion that is the conjugate base of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid, obtained via deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid.
10917	0.3341054 0.73775744 0.05847171 -1.8355571 2.012821 -3.5952265 -0.46100786 0.71190774 -2.0350156 1.412758 2.6629333 -3.6253843 -0.35936055 2.8927877 0.038725376 -1.7994208 -2.0905957 -1.0318329 -6.413536 1.7062658 -2.4508255 -5.1023016 -0.88744205 -1.9852393 -2.3049889 2.4377444 0.4185515 4.222411 -0.6419373 -4.7087774 -0.93543947 -3.8345773 -1.4229403 1.5578938 2.0362747 3.2800145 -1.0091201 5.8799143 0.21936457 4.097835 -2.3432727 -0.9394645 -1.6359318 0.31547326 -4.390185 1.561592 1.8494483 -1.0385464 0.5020581 0.6696956 3.0471609 -0.26337814 3.5952084 -0.5571279 3.4496064 -1.309858 2.3244498 0.5139892 -0.94211245 -2.3672695 1.2574577 -3.6887636 2.8058572 2.360071 -0.54736304 1.2270238 1.7070582 -0.48399454 0.8932783 -2.5046 0.32513165 2.094683 -2.957688 1.2512957 -0.5672569 1.183355 -3.5055246 0.35599998 0.6556748 3.3279474 -1.5868988 -0.7741493 -0.72059673 1.872781 1.1092241 -2.0857155 1.6119437 2.0137007 2.5939257 1.0177457 -2.7136183 0.79377186 1.2927117 -0.2514566 -1.4479584 2.5999045 1.2638986 0.8581213 0.03110364 0.6793847 1.5134225 -0.53444904 -0.38808793 -1.5316981 -3.9819002 -0.094996616 -2.0027966 -1.9474204 1.8235399 3.4344463 -3.6663046 -1.2655327 -4.808962 -0.601603 2.6608176 3.31495 0.84736574 2.230194 0.90152675 1.3353516 3.860978 -1.0183408 -1.9306769 -0.07577559 -0.43060455 -6.963775 4.444174 6.01506 -1.3890862 2.1537302 3.1115994 -1.997128 -2.50341 0.4308731 1.2743088 1.1563599 0.4332389 -0.51381505 6.4509754 -0.0221771 -2.8191538 0.7840725 0.03993298 2.0786812 5.3813543 -4.213572 1.2729564 2.4388711 -1.9077728 0.34967157 1.2188069 -0.6508603 -7.0905995 0.7747038 -1.1764041 2.063194 1.3831136 2.7678804 4.9646387 -0.42015755 -2.7617037 4.027218 -1.0617174 -3.6790183 2.5834754 -2.613364 1.4410735 3.6574738 -0.0578627 2.8576515 2.3265455 4.912953 1.5276232 2.7793021 0.5719707 0.86897385 6.898901 2.203681 -2.4423187 -4.547746 2.256748 0.5903125 -2.991211 -3.5396035 2.77072 0.3806716 -5.525144 2.4940233 0.59783053 2.9468818 5.6475215 5.7831693 -0.26320955 -1.4078299 -0.49962443 0.26943082 0.52253383 2.8100824 1.0121484 -0.3755268 -1.9066882 -0.74468195 0.7057932 0.034307033 2.0062973 -0.028124414 0.9751715 -0.63097364 2.737572 1.5735338 -0.3889432 0.15368602 -0.5088749 -0.58718985 -0.8201519 0.66238695 -1.7403911 0.549175 2.5394113 -1.13855 -0.093711965 2.5841868 -0.9757033 0.8042916 -4.57363 -2.092834 -1.4724813 1.2066331 -0.41785473 0.89059556 3.2850525 2.427195 -1.520124 -2.9279761 3.5148478 0.042192817 3.0875187 -0.8487124 -2.677577 -0.6932516 -0.0077465475 1.1768544 1.1861008 -1.3864352 2.8721488 -0.2971496 -1.6033747 1.5517076 -1.0568994 0.16860497 1.5343208 4.129282 -0.02701912 1.4518517 -0.8389727 -0.32949314 2.9777656 -0.4079049 -0.79166615 -1.6900144 2.7691088 -2.9031427 0.099112734 -2.3790472 2.7730126 2.3109975 1.2563099 -2.44456 3.07493 -0.71620464 -1.7399325 0.35119316 2.7042353 3.5041547 3.0245247 0.9312079 0.5187849 -0.8031188 -0.6577629 -3.4093616 -1.8159066 -0.37668526 -0.673957 0.6998763 2.3085048 0.41861305 2.5270047 -0.3064457 0.7856606 -1.219293 5.13769 2.2269125 2.7945898 -3.1057503 0.51300836 -5.432946 -2.501202 3.5230348 3.006243 2.2763674	(R)-carnitine is the (R)-enantiomer of carnitine. It has a role as an antilipemic drug, a water-soluble vitamin, a vitamin, a nutraceutical, a nootropic agent and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-carnitinium. It is an enantiomer of a (S)-carnitine.
45479474	-0.0429238 1.3274322 0.33258158 -1.0405574 -1.1618047 -5.801427 -0.88267845 2.5940197 -0.40851283 2.348384 3.7218435 -3.022758 -1.0778487 0.050718017 0.32118636 -3.3137884 -2.1936831 -0.7118993 -4.6523914 1.8691977 -5.485348 -3.8932867 -1.9005299 -2.9589562 -1.1247526 0.52791625 1.8217542 1.1598538 -3.193178 -1.9368579 -2.1846635 -3.334694 -0.9385716 2.7765884 1.2423289 2.0870674 -1.0545713 2.6016939 -1.5187228 2.672234 -1.5632979 -1.6081134 1.3830727 1.735416 -2.8583398 1.4994789 1.783948 -0.4975099 -3.0757592 2.5571954 3.1089938 1.7889427 2.7562099 2.857326 0.46115637 1.533828 -0.314685 0.49115843 -1.6322064 -1.2291026 1.1830305 -0.7688511 0.4372521 -0.42611927 -2.0650842 1.0546372 2.378161 0.46742606 0.7313708 -0.47928748 2.3244898 0.5739562 -1.3840139 -0.9226791 -2.618018 -2.2171762 -2.5945191 1.2570069 2.0297036 3.1393228 -0.4918353 -3.0885384 -1.5426147 0.6627114 0.61675644 -1.8771228 -1.9318842 3.519154 2.2506797 1.5292823 0.022628576 -0.08580505 -2.622845 1.3098695 -1.3671641 2.0669444 3.1294749 -1.5291507 -2.5040662 1.613656 -0.6075081 0.641109 -3.2337384 -0.70792395 -0.6007994 -1.083166 -2.1877756 -0.74349314 1.0123525 0.40413314 -4.9007277 -0.96748614 -0.19861975 -0.6195445 2.0982256 0.61311877 0.704685 0.112616345 0.05944276 4.194052 3.8122401 -0.3643191 -3.6205072 -3.0356107 1.0737622 -1.5155759 3.6739194 2.0872793 0.45224577 0.68592584 3.1076808 -0.5689068 -1.300404 1.7559232 1.594111 -0.26308286 2.7702067 -1.9168499 3.9137053 0.4786301 -2.0493822 -0.3048392 0.40002573 2.1356933 5.538991 -1.8766354 -1.202295 2.7501595 0.65747505 -0.34458247 1.337092 -1.401765 -0.9162512 -2.2193182 1.0436273 0.44948575 2.975957 0.2054695 1.7136054 0.83876795 -2.2407334 1.3223794 -1.8698323 -0.4768604 1.3439517 -2.7143936 2.841673 -0.06705639 -2.9003296 0.6021828 1.5126024 3.0074139 1.4788492 -0.6068076 -0.1628534 0.34496123 4.7116346 4.47632 -0.75942194 -4.0402203 1.3854382 2.6317325 -3.3318934 1.0251462 0.8677249 0.8973681 -0.8204965 1.0038542 2.0724485 2.0005715 3.50863 5.05754 1.6442542 0.5940367 -2.2200942 -0.30372813 2.558762 1.5774745 -0.9685352 -1.637224 -2.8385243 -2.859719 3.2135744 3.5121973 0.79318714 0.6181196 0.25276786 0.9549755 2.3629787 3.1650822 -0.8941495 -0.71857536 -1.0825117 0.65322876 1.6715864 -0.32225332 -1.9063892 -2.344078 -0.49959075 -0.63961905 -1.342858 0.66587347 -2.3628573 1.79741 -2.7324922 -2.7258205 0.0013094991 1.7466279 -1.0816426 1.6009438 -0.2963103 3.4422255 -0.88273954 0.98187846 1.534518 -1.1907928 2.3021863 -0.69987303 -1.8320012 -1.0713005 1.2721411 -0.70771915 -0.81039464 -0.71502644 1.6946064 0.3677174 1.9405435 0.005435668 -1.7224706 0.46117455 1.9301864 2.480361 0.30746192 1.8756338 -2.6841261 -1.0427697 1.4812379 -2.448238 0.56851465 -0.5878616 2.1570535 -2.1489491 1.3975877 0.33154154 -0.13819173 -0.74655414 0.9011126 1.4502751 2.5768998 0.15696317 0.8814803 -0.20854914 0.71283305 4.244494 4.4841805 1.1867667 1.6100374 -1.464872 0.8428894 -1.2926506 -2.0788715 -0.951646 -2.1982358 1.2068636 6.2364697 -2.3018377 1.5039592 0.12067853 3.6841316 1.4044023 6.3389363 -0.97300255 3.5609293 -2.5560603 -0.734641 -2.5231884 -1.740199 0.27234492 4.4622984 0.9995655	(S)-3-sulfonatolactate(2-) is an optically active form of (S)-3-sulfonatolactate having (S)-configuration. It has a role as a human metabolite. It is a conjugate base of a (S)-3-sulfolactic acid.
13817985	4.639692 7.9957027 -2.976553 -0.4050157 -3.0412374 -3.4793413 -5.97563 0.34026742 0.8003472 7.1685414 4.018703 -3.285271 -0.94348097 10.713062 -0.13320228 0.04050429 10.176013 -1.242119 -8.013425 3.9123144 -3.0738122 -6.489727 -8.544042 0.019168004 -6.3055396 -0.11909743 0.84041154 9.42407 1.5427334 -1.8008293 1.8632774 -0.987765 -1.3632318 3.8906364 8.087982 -2.755776 -0.25379133 3.344801 -3.8220086 -2.563129 -3.6486995 1.1801084 7.9974184 -1.4681557 -0.181583 -6.026919 0.68729675 -2.5744586 -0.7372804 2.854367 5.3012285 -3.2617002 3.6523526 0.54494727 1.5230135 5.766883 -1.420244 4.0849943 -0.6700056 1.3699365 3.936213 -2.3990629 -4.822013 9.014032 -0.79184943 -1.0173211 3.4748473 4.3770947 2.253926 -1.846604 -1.3640585 1.359963 -1.8164426 -0.66421264 4.633903 -2.5737617 -3.4130466 7.838421 4.4528522 4.5257716 -3.972641 -1.1114701 1.2638478 6.588998 0.93817735 -4.969661 2.9916873 -4.015116 8.616046 -4.480467 1.6068785 1.343357 -3.1036582 1.8635702 -5.1917777 1.5168302 0.038423263 0.084887765 -1.8577003 -1.4947217 3.1268766 -6.8372073 -7.40219 0.72453487 5.308714 4.0903845 -3.4579985 -4.0301228 -2.9388113 3.2992277 -3.7577696 0.45698127 3.959162 -0.5419801 5.4131093 -5.061962 -1.4972523 -2.902497 5.937754 4.191264 0.5320716 1.7137752 -3.6038568 -2.9412112 5.145517 -6.486794 5.81517 -0.10419813 -3.0410352 4.4640546 0.6925325 0.031139806 -7.899415 1.5927663 9.034397 1.7787037 4.326687 3.3353817 4.5013533 5.7701316 -1.838285 -2.4821901 0.75317216 3.900466 1.533005 -0.65661585 -3.814814 4.2851186 -6.0646424 -0.6495462 -1.5772381 -0.5112235 -6.937472 2.8350961 4.034464 -2.6462607 4.908849 3.6469147 1.4559351 -3.9252493 -4.2964435 2.5612764 -3.982343 -3.4765306 -6.59523 -0.45404515 8.147398 2.6716247 -3.7808852 -3.5371513 -2.8836472 2.3437545 1.6909167 -1.3830626 -1.5442318 -2.3214245 0.9528261 4.193428 1.1044272 5.7595844 -1.4708164 3.3636513 -4.694177 -1.5728428 3.815196 -2.7173872 -4.3607917 -0.59268916 4.0933833 0.51627105 5.0919914 3.791037 1.1017699 -2.398959 -0.99224615 1.901192 5.5985136 -0.60907936 3.1034112 4.643528 2.544621 -3.0926032 3.159019 5.4819145 3.059872 0.72233176 1.6212089 -3.1492577 2.5327783 2.9037395 2.2343068 0.6570725 -2.274778 -6.2468247 0.89345497 1.9869846 1.7779331 -4.0185494 0.4359374 0.38302287 2.7620707 -3.7452345 -1.3610312 1.5638415 -2.6632364 -4.430151 -3.0845778 -2.4978914 -0.534584 3.0467992 0.6092498 -1.5809581 6.3935137 -0.5398812 0.7119392 2.4883978 2.8193905 0.028015852 -1.0998511 -6.6094427 -3.0015857 -4.267921 -4.784088 -0.3172775 -2.0724545 -2.3570595 0.29469794 1.6329496 -1.1392026 -5.319436 3.371108 4.1567726 -2.8236458 3.2232509 2.3203318 4.4114413 5.5600805 -4.759682 -0.21417183 0.6323973 -4.949925 0.4968456 -2.8271976 -3.185461 -7.4268227 -2.994061 2.1859167 -2.251707 3.0965316 0.39463606 -2.4246874 -0.91915023 -2.6333313 5.2816153 3.4874222 -2.6116378 0.9346308 2.450783 -0.98461664 -4.781204 -10.998505 -4.2289305 -1.9756095 2.8344893 -0.47720385 -6.340033 -10.052064 -1.7569113 7.266702 2.6572158 -0.95261204 -1.9057668 10.16391 2.7188034 -1.5590603 -7.556488 4.1893644 -4.505418 -0.2522973 6.1950502	8-epiinuviscolide is a sesquiterpene lactone that is the C-8 epimer of inuviscolide. It has been isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol.
86290027	1.1997688 4.844231 0.26751965 -2.4724245 -0.5786183 -5.5813656 -4.2937937 -0.20731223 -5.508176 5.582304 9.973646 -4.5772305 1.6411896 3.2941492 3.7604177 -3.3455276 2.865386 3.0434542 -10.109026 3.4237745 -2.0721176 -1.3116919 0.5828121 -5.21666 -3.8095777 1.6141533 0.25601825 8.155775 -4.4693165 -3.157509 -0.5310029 -3.2468581 -3.3017104 4.156735 9.30166 5.496974 -1.0813866 7.0693913 -0.85942566 1.2011712 1.2987341 -5.051207 -0.5016413 0.26988775 -5.7227817 1.657937 1.8010159 -0.028774574 -2.2918777 5.367656 5.3777723 4.3144007 6.4385357 4.246571 0.70457894 -1.7957982 -3.7218826 1.9048774 -0.46912205 -4.1773496 1.2723807 -5.5800414 -1.1400666 6.9951277 -0.065962076 1.0084523 2.0644364 -0.6706983 3.5979505 -5.9574513 3.8339338 -2.6321275 -1.4801286 0.42153642 -0.83980274 1.1188054 -4.1625805 8.1654825 4.2744336 3.116569 -0.7564618 0.3460338 1.2676505 7.303644 1.0319022 -0.78232783 -3.087831 -0.22643284 8.209252 -5.4754853 1.5144589 1.1785511 3.7364597 -1.5421885 -1.6697856 -0.7057085 2.0875285 -0.62400144 0.9768321 3.4608018 0.6315151 1.1326547 -4.8801794 0.93449765 -4.154058 3.924909 -1.2589397 -0.83027804 3.3134677 4.8409734 -6.9467864 0.6987453 -5.9396048 -4.249648 0.27895942 2.3085568 -4.870854 6.159576 3.025106 7.9051666 10.143745 0.22580788 1.1537291 -1.4264772 7.9108667 -12.73767 8.547965 7.3241115 -4.165452 7.900776 6.311692 -6.030869 -2.9196153 3.586769 5.2809415 -2.1703687 4.8903513 -1.0466312 6.9167047 4.1626177 -3.388471 0.11811917 1.6606594 1.4714625 7.896462 -8.443721 -3.7379386 7.5651 -4.9469943 -1.4614694 0.656555 -2.9683855 -3.942889 0.14593984 -1.4489952 1.9161973 0.40037668 4.554631 9.590459 -1.8456792 -6.496106 3.5274658 -2.900865 -1.0227541 6.587135 0.6597214 2.4525049 6.2336054 -3.6137664 2.5630383 2.8620906 5.951916 1.1105397 2.0035946 -0.5132308 2.2217796 9.2298565 3.6896813 -3.527233 -2.8055677 -1.3610935 5.2538557 -3.2319012 -0.32993922 5.071575 2.492904 -1.873346 -1.0950887 3.2051203 3.928564 1.8409189 7.720616 2.39264 0.8443485 2.213176 2.2234185 5.849455 2.5211504 3.0716982 1.8239126 -0.7883326 -1.0313789 3.5508049 1.4974632 3.5025592 -1.5676169 -0.5141652 -3.4599636 1.704442 0.0187072 -4.323741 1.1120659 3.6020005 -5.8731337 2.9640157 -1.2491508 2.2476368 -5.472109 1.7643244 -3.1499615 -4.0514994 5.8560953 -5.4775877 2.70756 -9.19852 1.2074755 -5.768236 0.01341366 -1.307572 3.698107 3.5695786 3.2981434 0.6656843 -2.6574733 1.584151 0.24780023 7.612282 -1.7731992 -8.217414 -5.104263 -1.6120585 -1.1972055 1.5184944 -1.3266236 -1.20627 3.859078 0.6814303 -1.3637124 -3.2912774 7.183463 4.693635 2.4778883 0.34484923 1.3895135 1.9591413 -3.6502357 5.823196 -2.3269851 -5.8333354 -3.9106758 3.466827 -3.06061 -2.1742437 -2.5745192 1.7567072 -0.98181534 4.617912 -1.0122974 4.6123214 0.04246238 -3.012624 -2.8116016 -0.7165654 3.0523667 1.1168443 8.243503 -0.05872926 0.3625306 7.2292347 -3.6563706 -5.4282174 3.6146882 -2.6769984 3.9277434 7.3246217 3.0214403 2.3994985 -3.8168712 6.6709185 5.887306 4.0647125 -0.88167113 5.058119 -1.9083602 3.008201 -0.87096983 0.11172693 0.7596371 1.875806 1.3236741	(3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate is a sulfuric ester of (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl sulfate.
25053151	-4.650472 6.6604443 -4.8037434 -1.6574514 -1.4075354 -7.747989 -10.0977 1.1782995 0.6575875 -0.7349332 9.628204 -10.185165 0.1988195 16.69195 4.032908 -0.9099403 8.528126 1.740668 -17.026484 7.9571447 -5.3026776 -5.0368133 -0.80133724 -4.940835 -1.2198759 -3.2041078 -2.5163817 10.944327 -3.2375095 -6.796427 -2.766449 -4.782205 8.015871 8.021178 1.5968767 6.9863644 2.1199384 4.006429 -0.7145122 -1.8432959 -1.2008245 2.8595634 3.1778584 -9.253737 -0.73382735 -3.3125038 9.979903 -7.6138277 1.6450765 0.5036888 6.3626657 -2.9245 5.5440288 5.2747498 -3.976469 3.5322351 -7.780942 -5.5200567 -8.363259 -2.9392588 -0.80462575 2.367168 -3.9930713 7.463089 -3.5231302 -1.0058124 0.3287778 5.828459 -3.199684 4.804103 0.5328227 2.6616137 -0.40411264 -1.0673316 -0.7601794 -2.46116 -2.986777 11.72859 12.4437685 14.081728 3.4420118 -6.2113447 0.07532591 3.7190564 -2.9669096 -2.2707915 0.37585613 -1.5412713 13.114554 -5.9949617 -3.2379696 -6.5039654 0.9130637 1.0601467 -0.39658868 7.8938823 -1.8894492 2.0424535 -9.128802 2.2025719 -1.6832738 -7.848014 -10.835612 -1.3152425 6.395699 2.0758579 4.0538187 -7.2196817 -2.0092902 5.6492767 -2.9688175 -5.26158 -4.582567 -6.128359 11.9143 -4.4994755 4.0361567 0.18650216 1.3133833 8.112111 2.0976803 -4.429459 -9.366979 0.05939772 9.836552 -7.913148 8.780771 5.4886274 -0.9677532 4.8521566 5.6744437 -2.2401443 -13.911172 4.0700307 15.38562 5.5028286 0.35422587 -3.342321 4.348415 10.737517 -2.645112 -1.4508169 -1.3762033 2.8200157 11.005844 -7.439586 -7.210607 4.983691 -6.407662 -0.45010495 9.822101 -3.2829268 -18.498299 1.7642226 -1.8622446 0.5811616 7.8859787 0.39342105 -0.71844804 -9.507751 -1.4968787 0.22077323 -9.947025 -4.0970464 5.2801394 -8.944203 17.979683 6.890088 -6.7696757 -4.859235 -2.5087976 -0.41418916 11.024196 -5.2276697 4.8939323 -5.1108375 4.027298 -0.74833554 -4.81344 3.6804113 6.9261193 -1.0763928 -7.4945736 -4.835042 8.097526 -4.2451425 -12.568963 8.701315 -2.6509252 -0.8533663 14.0070095 -0.98108554 -0.14385596 -3.9112203 -4.029521 -0.35588944 6.3518095 -6.427053 -2.2989995 -1.6908631 6.6760235 -11.445695 3.7583177 1.8031619 3.18973 5.099452 1.255411 -5.237106 9.24172 2.7483697 -2.3721728 10.38238 2.851471 2.155064 9.533215 0.8532039 -1.5628568 4.6119184 -5.40206 -0.0025159456 5.9715357 -16.112196 -6.279792 -5.459188 -9.044216 -1.8192015 8.683558 -10.338506 4.1512384 -6.2862306 4.942824 10.500792 4.466948 -2.0126965 -3.502748 -0.26019236 -1.347202 1.5355977 -0.7057987 -0.14665972 1.2962135 -11.368306 -7.0486145 2.4723442 -2.2772996 -3.964324 6.758522 2.875081 -6.3361344 0.3309921 4.5950227 6.245439 6.4692354 -1.7213516 -7.977584 -1.4172096 4.0718637 -3.827518 3.3437195 -8.201908 -1.1804903 -4.762378 -9.671411 6.8452573 -10.850034 -1.5528841 -2.102706 0.9630324 1.0583868 3.668079 7.290664 -6.4729166 -0.79440314 15.281912 14.146856 -5.7347918 5.8582106 9.866452 -2.9525428 -5.1155357 -14.826736 -9.84559 -9.983474 9.827593 3.7682588 -3.7624636 2.0349581 1.2671556 7.020611 -0.39089864 2.0261219 1.8354428 13.263183 -6.8612347 4.0695004 -3.8772118 1.5703962 3.75782 3.0766075 5.410254	Cladoniamide B is 8a,13-dihydrobenzo[2,3]pyrrolo[3',4':5,6]indolizino[8,7-b]indole-6,8(5aH,7H)-dione which is substituted by chlorines at positions 2 and 10, hydroxy groups at positions 5a and 8a, a methoxy group at position 14, and a methyl group at position 7 (the 5aR,8aS diastereoisomer). It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, an organochlorine compound, a dicarboximide, a tertiary alcohol and a diol.
11962616	-2.870792 9.128424 -1.9085371 -4.2531085 3.0004208 -6.659608 -8.681722 5.3773117 -6.1776695 4.0981736 9.389393 -7.909937 1.59065 8.801781 2.4125838 -2.1301868 4.0945277 2.2598286 -16.527868 5.851634 -11.810139 -3.9684796 0.45092934 -13.016024 -3.1738987 2.168523 1.267423 11.450976 -3.7328231 -4.775409 -3.162947 -2.3181615 4.701554 7.469589 1.8862691 7.9616303 5.5130134 7.369991 -3.2846987 1.8535856 -4.888591 -2.438426 0.55048203 -6.480256 -7.969308 -3.3201811 9.203907 -3.1695359 -1.2625656 6.055496 10.371509 4.3215475 5.150118 3.0300136 -1.5965672 -2.8585522 -0.90805846 -6.6051245 -4.860657 -3.0271413 -0.8477189 -1.5902177 2.1257946 5.0258207 1.7509447 1.6950312 0.34078026 0.6680432 1.2612572 2.7050872 -0.17651048 5.6187005 -2.951685 4.5596104 -3.3221865 -1.8516487 -3.8121526 8.678904 9.262525 7.321278 0.8180086 -5.375941 1.6180444 1.1926849 -1.0157819 -4.1055903 4.3304286 0.31235823 15.545682 -3.2995965 -2.9460418 -8.670813 3.323601 2.0002623 1.3175324 2.6765654 1.7064469 -1.4476217 -5.519362 5.4236975 1.1772697 -0.67659456 -6.546505 -4.376586 0.9873143 3.213136 1.0506402 -1.0849845 3.4778688 7.227901 -7.865523 -5.552151 -7.637357 -2.3571415 7.120136 -4.7808056 0.9269687 0.80044806 1.2956008 9.809509 6.4079847 -1.9040757 -12.453048 -3.45354 8.048429 -12.835852 9.440516 10.735666 0.921261 7.0939107 11.585607 -4.730336 -11.723107 5.192462 11.15145 3.678022 -2.9103866 -4.7776694 7.1798077 5.755994 -5.2195525 -0.12676159 2.75077 10.572987 16.10038 -15.026636 -4.2821145 8.332864 -11.579343 3.540752 10.476654 -5.084384 -15.051367 5.596322 -5.4246464 1.3156562 8.70789 6.2709103 5.009103 -9.138876 -2.1400719 -0.46886432 -8.179445 -6.5556574 8.077103 -3.5558753 14.346514 5.8915267 -5.4003487 -2.6395288 -1.7178164 1.789726 8.06132 -4.058207 5.322465 -6.693635 12.699339 1.0758958 -11.349884 -3.7648757 11.120437 -1.7892472 -7.604117 -1.4545712 9.598108 1.776112 -8.376371 3.1988816 1.6800017 3.3356624 11.770657 4.879841 -1.5429442 -5.762717 -6.0420218 0.13834606 4.904154 0.110776775 -1.1625527 0.31823406 -0.8057428 -9.824258 4.715733 4.484132 1.7978042 -0.462299 -1.5278354 -3.9388535 7.3866243 3.795105 -2.41125 8.261444 3.2493365 -0.025269628 6.991745 3.1325068 -7.691618 5.854476 0.21876031 -3.776065 4.6166573 -8.50781 -8.124226 -3.4907877 -15.824365 -0.8572804 4.2773542 -1.2662795 1.0079641 -1.6322318 2.394918 13.66983 0.9272201 -4.159201 -2.3730507 0.055742353 1.9152222 2.8715937 1.2585706 -1.4140133 2.4891636 -5.3300653 -1.7901411 0.39969632 2.9774256 -1.1806254 5.521307 -0.5224011 -7.240892 7.0786133 6.611723 8.566212 7.8042903 0.33501935 -8.61344 -1.1038901 5.9265966 -11.03372 -0.4299837 -6.20131 -0.9534159 -3.8797798 -7.638295 1.2728989 -4.7638216 -2.0359168 0.7671865 -1.3404833 4.8759575 1.7041719 3.055288 -2.6338499 1.6932853 8.18913 15.79665 -0.4532925 2.3391747 2.130274 2.219248 -2.91646 -10.687477 -9.558974 -10.632287 5.697166 10.031301 -2.3288062 1.6294454 -2.1017272 7.814932 2.4119728 4.689667 3.3819792 11.143614 -4.5728283 4.596473 -8.952092 2.9917817 3.3604121 3.6714761 5.7124295	Abediterol is a quinolone that is 8-hydroxyquinolin-2(1H)-one which carries a 2-{[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl group at position 5. It is a long acting beta2-adrenoceptor agonist currently in development for the treatment of chronic obstructive pulmonary disease (COPD) and asthma. It has a role as a beta-adrenergic agonist. It is a quinolone, a secondary alcohol, a monohydroxyquinoline, a secondary amino compound, an ether and an organofluorine compound.
637220	-2.9440017 11.845904 -13.077673 0.6201461 -6.1925306 -3.5362134 -3.833794 -2.3780153 -1.8815178 2.4360983 -3.8415642 -10.741456 -1.1420461 15.428707 -2.0976033 -4.2136245 -0.12799895 0.646417 -11.961166 4.629881 -9.074215 -5.9041114 -3.898971 -6.385002 -10.866367 3.5129204 -3.0199292 7.9223537 -3.2448857 -4.9645295 1.2596233 1.1839056 1.7029674 11.843246 13.125783 3.8846755 -3.9914281 -3.9728842 -7.9814487 -1.8520712 4.4804735 2.7094486 -4.7928 -3.5492816 -8.31948 -9.355033 8.073737 -0.99810606 4.259738 4.0341163 7.3719473 -0.30192634 8.498377 7.25962 2.063002 1.8734037 2.456985 -3.5468028 -3.60676 -2.6488724 -1.7494824 -7.077407 2.71109 11.8104315 -8.198472 -0.34556282 7.6803985 12.071025 -2.4320903 -1.2387671 -1.3020729 11.928024 -16.698536 -10.532349 -0.83085775 -6.52584 -14.089426 13.751552 11.611005 12.913352 1.3008686 -4.0098147 4.1619987 10.47208 0.84911406 -0.21355397 4.8569975 0.0011897497 16.071165 -9.504353 -10.07218 -9.474894 -1.4255947 2.4956899 -6.5637956 10.3509865 1.6150281 4.436151 -0.14834729 1.2690998 1.7325503 -15.9592285 -11.753899 -2.181602 12.59046 -0.8167044 -1.5980842 -1.0508512 -3.701656 8.415272 -5.8079767 -8.982053 -15.481514 -5.840898 9.04228 -3.6175275 6.0075974 0.770701 4.1169543 12.211087 7.118963 -5.3957853 -10.719899 0.7613305 11.41524 -14.869818 23.498404 4.828938 -1.8079629 10.880205 12.324052 -7.0507956 -14.111406 4.4265456 18.98825 -1.5986465 4.120357 2.4129207 7.870366 8.845701 -8.863665 -4.3484173 -6.669901 8.902804 10.16051 -4.636231 -4.653819 7.9999533 -14.092452 -1.5845054 3.0859303 -5.2328234 -24.383377 7.429215 0.10728018 -10.700647 9.956113 5.067147 3.6763566 -16.342121 0.64647675 2.4958012 -15.052729 -3.3875914 2.0192697 -4.1319056 15.2732525 8.166414 2.007499 -7.142741 -5.339246 4.043438 9.256913 -1.2782285 -2.4183075 -9.80591 4.0342517 10.730991 -2.399887 1.8347554 0.78118473 0.81108296 -2.5607421 -8.764925 8.79294 -6.9851813 -4.487216 9.761827 6.876794 -1.4800897 13.855245 5.6951714 2.8590305 -4.7528505 -0.71874344 -4.2154107 3.8119593 -0.31791413 0.70950186 0.03705032 4.137299 -9.567881 6.1752133 11.826955 0.15073432 4.7499137 0.020678177 -9.11295 5.8027205 -0.6002594 7.795212 4.998613 4.7177534 4.602224 6.9322906 10.344693 4.390275 3.7385988 -5.217864 -2.2524703 4.4324174 -22.052164 -3.3781722 -4.2298336 -14.564203 -4.3237906 4.0276036 -7.4280515 -1.7130997 -1.3020184 1.5600264 6.544835 6.1281967 -6.420423 5.1507277 -2.867886 4.0589256 0.8446151 6.9477906 -2.98328 -0.10544503 -9.51818 -2.0067635 0.18414049 0.25189483 -2.6162276 3.0131688 -1.1031222 -0.87537956 -2.8525825 11.791135 4.9396024 -1.0032396 6.500492 -3.2572548 5.8307376 7.991781 -3.3815718 -0.26693773 -4.139016 -4.2040186 -3.2532532 -16.274435 6.166756 -6.4521275 3.7033365 0.48031202 3.6273189 3.8027158 8.072201 -1.0801969 -4.087346 -0.95261425 5.4778557 10.096599 -7.2033076 9.097883 5.5105705 -3.135823 -7.1284537 -13.121099 -3.5041268 -2.3238018 11.152408 7.471214 -6.0908036 -6.072845 1.4967479 9.261128 -2.5308754 0.5320002 -5.0096245 13.424305 -9.622245 -2.1149487 -13.714241 0.55982363 1.4001397 -5.192309 1.0103524	Bistratamide E is a homodetic cyclic peptide that consists of L-threonine and L-valine as the amino acid residues cyclised via amide bonds. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
5459894	0.87938476 1.7339438 0.6790427 -2.1206477 -3.8582735 -4.35955 0.22319245 1.1248163 -0.80205977 2.8051643 2.6002498 -1.1574491 0.7263665 -2.2203698 -0.23585525 -2.5988376 -0.56364685 -0.86060137 -2.050439 0.6583389 -1.5735412 -4.034717 -2.3540142 -3.0109265 -1.9458559 0.35169318 2.4724865 3.6805274 -1.4488243 -3.434028 -2.495407 -2.9349566 0.60332114 1.3863711 1.9099075 2.0827067 -0.4159975 1.791659 1.2386203 4.7814827 -1.0548831 1.6155204 0.6703671 -0.7818229 -1.2132635 1.4958025 0.13353366 -0.08309539 -1.7143388 0.41971043 4.717985 -0.97272205 1.7184966 3.2321963 3.2974882 0.5881086 0.8503498 -1.464447 -1.0034385 -0.7223898 1.9379925 -0.93334436 0.2328332 1.2365377 -3.0470178 2.5170393 2.3938682 -0.02133675 1.1824002 -0.52690196 2.8425584 2.899045 -5.0895324 -1.5607553 -2.5039966 -1.9032056 -3.8030052 -1.0781586 0.084073536 0.26849443 -2.6245422 -3.3547394 -1.5520186 0.7059281 2.441432 -1.7282547 -0.70972824 1.1947558 -0.3694511 1.2051516 -0.6282263 1.0166807 0.08584137 3.0240955 -1.7738757 1.0998398 2.6974638 -1.5766791 -1.5913621 -1.6428597 2.7432022 -1.931709 -1.9468448 -2.3493981 -2.3483486 -0.9826833 -1.7796956 -1.6857815 0.47944278 2.588499 -0.15314141 -0.53196037 -2.8847961 -0.27656335 1.7037911 -0.26605123 1.9091398 1.0630127 1.1208187 1.9952133 1.4994664 -1.7206097 0.48750442 -0.94886625 -0.17719354 -2.1400177 3.6266038 3.4136248 0.013533935 1.412504 2.097135 0.7618277 -4.4463744 2.572075 1.8914071 1.292203 0.06260682 0.19235681 6.377229 1.4466234 -0.10481398 -0.8526174 -1.8472359 3.3836505 3.888358 -5.8873525 -0.15667328 1.9002969 0.7378069 0.72399837 -1.223068 0.42945957 -3.4379063 -0.6259386 2.284419 0.029201746 3.5257788 1.2621386 2.4268243 -0.6390033 -5.2352467 1.5141937 -0.1923704 -2.9893715 -0.18323463 -3.75606 3.2301126 3.0041714 -4.1960583 1.0825022 0.3869075 2.897657 0.834249 1.350381 0.1132256 -1.3177125 3.4114773 5.0237145 0.7382221 -3.2306795 2.6281354 -0.76245284 -3.4940655 0.91774935 -0.6860077 -1.0734172 -4.077005 1.6772466 0.7634845 0.6644907 3.1441832 3.7821069 1.7272816 -0.39174232 -2.268048 0.732003 2.8110127 0.43981254 0.14759046 -0.4266527 -3.553953 -0.40752387 0.44322014 3.6043906 -1.2139568 -0.9780542 2.9681404 0.14539391 2.5271814 2.2246351 -0.34063423 -0.019005135 0.29820803 -0.69158703 3.1630769 -0.32363364 -2.4421642 -1.7861383 1.8923208 1.7659754 0.99882406 2.822502 -3.2724364 1.6871592 -3.473365 1.2011819 0.7747383 1.7553661 -2.0467799 0.8137476 0.367136 2.13249 -2.5038095 -1.6265756 1.5341853 -0.11993155 0.8908861 -2.0862658 -1.9837369 -0.96965384 2.6961849 1.4192998 -1.0236006 -1.0053532 0.8646011 -1.9992938 0.37445197 1.8259616 -1.58886 -0.24777445 2.5502844 1.48173 -0.7607782 1.1161046 -0.9493469 0.10148041 1.2057765 -0.75833344 1.1794122 -1.5976979 0.36413583 -3.4580889 -0.13339463 -1.3969935 -1.593282 1.8477713 0.18038699 1.7967477 1.992288 -2.0122063 -1.3024447 1.0401521 3.4745734 4.4660974 0.5702487 -0.8900946 0.78035295 -0.3092646 -1.3354696 0.38886726 -2.9684331 2.1038914 -0.6013386 -1.925958 0.82961386 -1.3964512 0.7594055 0.18623969 0.677168 0.40942144 6.229417 0.25204772 1.4604442 -1.7096845 -0.7730275 -3.614759 -0.31983855 0.20179184 3.8994634 1.1793823	Dimethylmaleate(2-) is a dicarboxylic acid dianion that is obtained from dimethylmaleic acid by removal of a proton from each of the carboxylic acid groups. It derives from a maleate(2-). It is a conjugate base of a dimethylmaleic acid.
5464386	-5.9680095 7.094887 -2.4007053 -4.3622704 -0.05371688 -21.497732 -8.58808 4.835796 7.317604 2.6066592 14.044768 -19.252956 -4.057231 27.416428 16.75018 -0.62505776 15.961555 -2.4973693 -34.401886 13.166903 -9.158043 -18.29626 -1.2543902 -11.755809 1.3314043 -0.16680247 -0.44343835 19.035837 -5.076402 -5.803772 -0.06396261 -2.160939 11.4556465 11.637892 9.247132 7.250086 -1.3026316 6.6758814 4.8011045 -4.996626 -5.623714 1.7693057 -5.4694014 -15.500035 5.7094765 -3.547335 16.356966 -6.3084297 6.1050057 23.706144 13.669532 -1.6527582 9.694058 9.17749 2.3157206 6.1993213 -16.584349 -5.4742856 -7.888746 -5.4731402 -4.496492 -9.50744 -3.6768363 4.3981357 -2.6631825 -3.7795358 5.3557014 9.294565 -3.2649882 7.7049003 8.724618 -4.712169 -3.8349242 2.8337796 -5.477302 -12.271255 -19.110897 27.25851 16.888865 15.828372 -1.6055673 -13.256169 -2.0888376 0.57950175 3.632689 -1.8670213 1.281064 -5.0781226 22.259811 -9.679383 -2.4732637 -13.094166 -2.099769 -0.8381274 5.1215878 1.5039048 7.098824 3.410133 -8.300784 -0.7383231 3.2818925 -16.382141 -21.238838 -3.0486114 15.717524 4.8029 -0.24535215 -5.1220393 6.0159016 -5.051725 -13.087201 0.96013343 -1.3200512 -0.59697676 20.63149 -12.255863 -2.4075682 -4.529677 11.223928 18.243685 13.916545 2.4556932 -15.9183855 -7.854291 16.992167 -18.019613 15.449217 12.669609 -17.551302 7.5073366 4.048182 5.428038 -19.426632 6.2913747 30.388515 13.794408 -1.910027 -9.239996 12.872382 22.731266 -10.0716 -6.681371 -2.6043513 13.378511 27.514359 -12.877161 -5.786222 6.371271 -18.004242 0.2608964 20.781929 -4.0793586 -33.985535 7.524781 -9.207929 8.313783 20.236202 6.874408 4.149689 -17.02604 -12.46564 3.6611233 -4.71909 -8.291263 21.781654 -9.421085 33.15302 11.959403 -7.7478337 -10.580282 1.5984296 10.239718 15.330781 -7.3197427 1.0403043 0.07600759 11.908501 5.3400707 -7.0239663 9.012597 3.1980073 -5.0676017 -21.84008 -7.833387 6.9989758 -7.9653273 -8.991661 4.838042 2.1388803 3.2171826 10.757286 0.9271786 1.7707653 5.077654 -15.353016 1.6980829 7.0275855 -5.476133 -3.874349 -3.6276808 4.7649255 -16.4 6.2070975 10.829583 -1.231088 -2.1527314 -3.5363958 -4.5917788 9.356076 5.989567 -4.278638 12.50636 -3.6953003 -2.176762 4.312243 4.9197187 -1.8004694 12.14971 -1.1517836 -10.659413 2.4416513 -17.651983 -8.856801 0.4781798 -11.50463 -8.68687 11.735211 -7.10404 7.180581 -11.143042 11.155581 17.4585 6.7086186 -1.2346389 -10.700164 -1.1413621 0.175239 1.8619741 -4.7417927 -9.259869 -0.2627909 -15.970037 -13.391228 -0.57566535 9.744161 -1.707462 7.4312387 -3.3198297 -4.4513745 2.2964303 3.8480337 12.954768 5.9823885 4.1281323 -4.167663 0.73460525 5.545756 -19.373714 1.1070142 -10.912809 -2.1856945 -13.865895 -8.367485 9.9759445 -14.322788 0.18871468 2.2878878 3.1080606 5.6693287 10.852406 10.721381 -6.2379546 -1.37101 22.65249 24.279099 3.3504713 10.64745 7.5918164 8.251832 -1.1068503 -19.268549 -14.260188 -11.051997 11.962463 16.482605 -15.5031595 2.520308 -2.4148552 20.219048 6.3881917 0.89170283 -1.1228118 21.601908 -4.0015874 6.055269 -13.984592 5.441943 -6.411052 8.840282 8.801028	Swertifrancheside is a ring assembly that is a dimer obtained by coupling between 1,5,8-trihydroxy-3-methoxy-9H-xanthen-9-one and C-glycosylated 5,7,3',4'-tetrahydroxyflavone. Isolated from Swertia franchetiana, it exhibits anti-HIV activity. It has a role as a metabolite, a HIV-1 reverse transcriptase inhibitor and an EC 6.5.1.1 [DNA ligase (ATP)] inhibitor. It is a member of xanthones, a tetrahydroxyflavone, a C-glycosyl compound and a biaryl.
216249	-0.933372 3.5894432 -4.112373 -2.1509423 0.90476704 -1.6024356 -5.8859406 1.9011102 -1.565922 -0.53674203 5.3433022 -4.245963 -0.2555231 5.5455184 2.0724263 -1.4379361 2.8611317 0.8719034 -8.819544 4.31069 -6.093748 -2.398473 -0.3151598 -5.4375806 -1.3015789 0.12995893 -0.5062844 5.873656 -3.5655367 -1.9818317 -0.32448238 -0.24368984 4.5566397 6.6869097 0.5848376 6.0743623 0.6556222 2.0802274 0.009196684 -2.2024705 -1.0142112 0.20621377 0.68165976 -3.429385 -1.1714346 -1.9869268 6.9813867 -5.3150434 -0.7659717 3.709848 3.7073133 0.45143342 6.295052 4.233143 0.20559162 2.6661537 -1.9619031 -1.2087649 -5.4624043 -1.8482604 2.0196266 0.22568649 0.39091885 3.0986998 -3.162479 1.0860003 1.0826013 3.784601 -0.020520836 1.9682302 1.9037656 2.3503788 -2.943433 -2.975036 -2.0821905 -2.0150762 -3.3564641 6.2581577 10.232633 7.620013 1.1123922 -3.62384 0.54676 2.7879539 0.070944354 -1.964199 -1.0493451 0.8137826 9.323316 -2.1857011 -2.9271388 -3.4083953 -1.1318144 2.061155 -1.1390016 4.87489 1.7602273 -1.3020262 -2.9397886 2.9178572 -0.52163863 -5.2186804 -7.003636 -1.637858 3.553508 0.10809808 -0.48520643 -3.4719663 0.34519845 3.6550384 -5.781453 -1.7359765 -2.5910468 -2.8006985 4.1391287 -3.6756475 1.9391775 2.0540428 -0.69967335 6.7333436 3.533774 -2.5871785 -5.793293 -3.9959483 7.4681206 -5.693311 9.618777 1.148741 -0.140605 4.643366 5.043959 -1.3257803 -7.15815 6.320828 7.1208134 1.8003381 1.7013805 -2.7494893 3.8197184 6.434337 -2.2192755 -2.77441 -1.1326733 2.9391153 5.4094715 -6.1292496 -3.8680685 5.545856 -5.4837036 -0.14502454 4.046119 -2.2129912 -5.8157945 -0.57734585 -0.22347885 -2.6044786 5.857671 0.007038966 0.7432682 -5.516079 -2.066307 -0.85523546 -8.741178 -0.8910949 3.4469647 -4.769826 6.9914293 4.2395225 -3.3989494 -2.4387023 -0.1659785 -0.7903694 6.388773 -3.0280726 2.1307833 -2.3694224 2.551158 2.2844224 -2.41597 0.6931577 3.6211097 2.7150865 -2.5923264 -1.1229775 4.7346005 0.9485944 -3.2743108 3.9295547 0.5174009 0.5560724 7.2880864 2.292153 1.61742 -1.6289682 -3.578425 -3.5081189 0.93706226 -2.6678727 -0.59642875 -1.7702883 0.8416594 -8.040279 3.8201632 4.353237 -0.85899127 4.2367353 -1.1271144 -0.9739634 3.4985175 3.6424704 -4.0786295 6.7153096 3.1783872 2.2410052 6.145127 1.2969059 -0.07621641 -0.1539687 -4.2811894 0.11829564 3.1123908 -7.3505926 -7.324841 -1.636656 -4.6166143 -2.8769407 6.6962466 -4.786078 2.5713816 -2.0444922 -0.9873457 7.9623275 1.8372098 -2.4411674 -0.20221303 2.0092525 1.5943658 2.2437558 -0.06748125 1.3479413 2.317875 -5.678147 -3.1848066 0.7537143 -2.4499319 -1.3915524 7.708149 1.0413276 -3.4762511 1.4558924 0.86679804 3.63761 5.99169 -1.2792605 -7.1837273 -1.2606385 5.1084886 -5.3724103 2.474648 -5.3571157 -1.0257576 -1.8536193 -2.8413806 4.5613685 -6.0790415 -1.822915 -1.8701357 2.0117164 1.8072503 4.8263054 2.1940763 -1.9173334 1.9356956 6.2330494 9.184318 -6.646504 0.99557275 2.4169774 0.25588712 -1.2009058 -8.540841 -5.546549 -4.6214952 5.785306 5.3895965 -3.5460029 2.894852 -0.318555 5.2825584 -1.9237295 4.0446515 -0.71554935 6.1350327 -3.7056165 2.2594926 -3.3629098 0.7055348 2.7720034 0.30446368 1.8825002	Dabuzalgron is a sulfonamide that is N-phenylmethanesulfonamide which carries a chloro group at position 2, 4,5-dihydro-1H-imidazol-2-ylmethoxy group at position 5, and a methyl group at position 6. Its is a selective alpha-adrenoceptor agonist that is used in the treatment of urinary incontinence. It has a role as an alpha-adrenergic agonist. It is a member of monochlorobenzenes, an aromatic ether, a sulfonamide and a member of imidazoles.
71581244	7.276147 22.368069 5.078371 -9.587279 7.737917 -25.724533 -4.4088244 17.643375 2.209204 15.517702 17.89408 -17.434135 0.6145436 7.6836567 5.3126473 -10.220938 8.013262 3.1575875 -37.601658 13.483998 -20.793253 -18.49017 -18.31718 -22.713608 -17.52083 11.179265 4.459064 22.756712 -10.233681 -16.606524 0.43477696 -2.5005803 3.1826434 18.720816 23.7021 10.930343 1.5641863 25.848402 -0.7781057 6.613494 -12.49149 -4.622908 -5.5001464 -9.043342 -24.467903 0.63813245 6.000566 2.0297165 -2.7754555 12.923947 23.44431 1.9631853 15.749803 14.3349085 19.898428 -9.607787 2.7388146 -1.3598384 -7.3559594 -15.271353 3.7774868 -18.000948 11.2073345 23.888727 -1.3912103 -0.7048595 5.0541153 0.7565579 7.727356 1.4279794 1.0831649 6.089613 -23.093765 12.098952 -1.3890475 3.7990735 -18.034588 13.200585 6.963576 6.625657 -11.629315 -9.46695 0.092387974 13.749014 2.6177564 -2.5203846 13.44865 7.333766 22.714573 -14.675695 -2.7903748 1.9665235 11.980879 2.4138393 -5.8773727 -1.725756 14.838387 -2.4157374 9.316755 7.1968145 12.744731 11.38909 -14.695524 -1.9317484 -5.94914 1.439839 2.640936 0.8294743 10.242711 26.465195 -20.160631 -0.6934763 -17.140282 -4.2656813 13.311906 -2.907578 -4.7615867 4.7093487 16.573233 19.102057 24.134281 0.84537816 -26.649643 -0.28246742 14.049049 -30.743267 31.867369 21.074091 -4.277459 25.050383 19.541971 -3.8732038 -19.559896 20.997147 30.651625 -1.9245704 10.429297 1.8539947 33.909782 16.888678 -5.186397 -4.3822913 5.409795 19.037777 32.551113 -31.408386 -10.112464 31.851297 -29.313793 4.439497 16.952753 -0.3224827 -28.010168 6.1679773 -10.607736 7.790459 21.96408 26.342686 32.458195 -12.859929 -20.154604 3.163606 -25.038439 -13.488257 13.395809 -9.872649 32.01588 17.628736 -17.869658 2.0561943 8.962426 16.32514 11.406218 -5.3593807 0.15820166 -6.1416817 31.664007 11.311207 -9.044853 -10.14008 2.0463626 -1.502606 -8.842392 -1.1919698 20.026194 4.607118 -3.1621604 -4.749111 5.6687717 3.3235736 16.077457 18.839136 1.9180002 -5.744878 -4.451535 9.382863 3.8502743 0.4262277 0.88943434 -0.60256946 -10.895567 -10.345646 14.227036 16.828478 3.9630265 -1.3727618 2.632411 -4.3032494 12.126058 12.5756855 1.5017997 5.186524 4.0479665 -2.8304484 2.277119 10.368742 -8.812466 6.605578 17.591097 -4.0156956 -5.960356 -4.203646 -11.258961 11.089101 -26.895697 -8.057019 -9.42602 1.4221481 -1.8898361 2.2135832 0.36831117 13.040659 -9.528578 -7.84168 -0.45879972 2.3405533 24.164448 -4.2230673 -6.374989 -5.7208805 4.4718237 -1.617103 0.41451198 -6.32895 12.871653 0.53206384 2.4293964 -10.265064 -6.2811594 4.780235 18.015623 6.97796 4.421859 2.2875466 -0.93618506 5.8260636 8.7695265 -24.426846 -10.191104 -5.8788958 -2.043981 -12.55597 -6.0264297 -4.931223 9.294644 -3.6017656 9.961037 -1.3591251 13.486638 -8.2292595 -3.620131 3.3884606 13.131717 -1.0936996 20.853445 13.330275 -5.76163 -14.542183 4.807698 -1.0192366 -2.1367679 -5.527797 -9.926823 -0.55317223 17.121603 -6.520983 0.8397486 -7.8979044 13.247427 -0.7405309 18.130548 -2.9331462 17.871866 -5.6008115 5.098828 -19.944706 1.4083499 8.539183 8.361707 9.736396	(9Z)-heptadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-heptadecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z)-heptadecenoyl-CoA(4-).
49791998	-0.32577854 2.9592736 0.07914998 -3.7835221 0.12006826 -7.8560324 -2.7106931 3.3239157 -1.987193 2.237664 4.4920435 -5.9508247 0.13427001 0.35941797 0.4895224 -1.771888 -0.45847008 0.86074305 -6.654284 1.876636 -5.149976 -4.8827043 -1.9013689 -5.5904746 1.250789 0.6268034 1.024428 4.0421696 -1.3023213 -4.1044054 -1.1535757 -4.6373262 1.2088076 3.0294974 1.7574885 3.0598412 0.19533032 2.752143 1.1754311 3.5436645 -3.1952164 -1.3784561 0.21202026 -1.7681905 -3.3987942 1.0826033 3.3265092 -0.27824455 -1.9596583 4.2410474 6.06742 0.62200177 2.438766 2.5671282 -0.44978827 -0.92734176 -0.65899915 -3.302852 -2.808892 -0.78941065 -0.11732511 -1.155315 0.96587956 0.6721784 -3.085419 2.0885084 1.7143959 1.2285179 -0.49724525 2.7360988 1.8800557 2.0972097 -3.2301173 -0.31313384 -3.089373 -1.2858007 -4.0480194 2.1587996 3.1967914 6.153817 -1.3282919 -4.384385 -1.1098765 1.5532923 0.7654993 -3.120709 0.6782583 1.6778445 2.546791 1.2790107 -0.9288706 -1.7890395 -1.0063956 1.6261456 -2.1119955 2.0605762 1.116268 -1.1160405 -4.8988743 -1.1814766 0.66067356 -1.4687152 -4.548004 -2.6853185 1.0374576 -1.160595 -0.05644866 -2.6417294 0.8933583 -0.018686604 -2.668063 -3.2101622 -3.4520876 0.753748 6.0194716 -1.6305599 3.2486641 0.3592264 2.6025662 3.7495904 3.1949751 -1.8902231 -5.1655245 -1.7286643 2.6354637 -3.4991512 5.202224 5.9642973 -0.68382037 0.10109544 5.0003843 0.52356774 -5.306911 1.9773914 4.0997086 1.6773847 -1.150994 -2.7237248 4.979812 1.8546693 -0.9904345 -1.7145112 0.30508643 4.5078764 7.4326735 -4.418938 0.31014398 2.966206 -3.079049 1.3017869 4.3681326 -0.6412391 -8.526023 -0.67655975 -0.50605583 1.2743126 5.563358 0.91794825 0.85033965 -2.989277 -3.0889752 0.49299964 -1.2319292 -3.911559 3.2593973 -5.711884 7.610245 2.7878942 -3.6032696 -0.47641578 -0.8454695 1.2876207 4.384109 -1.1256795 2.6029823 -1.2851069 4.6262264 1.2070794 -2.4619806 -3.8033075 6.005384 -1.2537642 -4.50792 -1.9310405 2.8954554 -0.7634294 -4.8908067 1.6837052 1.4935924 2.816926 5.8401184 3.3855872 0.15380445 -1.1544904 -7.0895643 0.66326994 1.462154 0.34809276 0.085782826 -1.3551244 -3.5135894 -4.770232 1.5840856 2.6561446 -0.024113521 -0.23944895 2.3737004 -0.86170495 4.9286146 3.1340375 -1.499261 3.2707417 0.19083947 1.3697903 2.7249727 0.15998843 -2.981742 0.845675 0.7393542 -1.7656343 1.5394195 -1.4780402 -3.903763 0.51431036 -7.320817 -0.36997822 1.5432405 -1.7537282 -1.8556299 0.006097927 1.3362821 6.566233 -2.1266768 -1.0861806 0.9065245 0.3709491 1.6271307 -1.0078182 1.1346338 -0.13861519 2.1203985 -1.4948319 -2.2560503 -0.12256278 0.83505744 -3.3889782 -0.094538264 1.7750955 -3.157448 2.9118304 3.698866 4.0183864 0.70052433 1.7975514 -2.861282 0.613524 2.6559212 -6.414345 3.0026796 -2.7791665 0.9423613 -3.7140694 -0.76839596 0.6946009 -1.2019516 0.9051018 1.2496853 1.9927254 3.782311 1.9019691 0.8058029 0.5086566 2.4285102 6.123794 6.4337106 -2.4857433 2.7864947 1.0564073 -1.8311217 -1.383589 -3.8069127 -3.4022868 -3.298178 1.4529374 3.7189133 -2.3476346 2.5576754 0.27397668 2.772732 -1.7011628 5.6554117 0.90004635 3.2495873 -3.21085 0.27555087 -4.4221935 0.9495236 -0.24251075 2.489116 2.2206936	3-hydroxy-L-kynurenine zwitterion is zwitterionic form of 3-hydroxy-L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is an enantiomer of a 3-hydroxy-D-kynurenine zwitterion. It is a tautomer of a 3-hydroxy-L-kynurenine.
932	-0.493317 4.657757 -2.9296994 -2.1501827 1.208664 -8.554049 -4.335917 1.9402483 -2.082303 1.7543064 5.828063 -6.1323204 1.4097369 9.416683 5.1261697 0.033194657 4.8570905 1.3427604 -9.361445 4.5260324 -2.7777512 -6.161508 -0.50972384 -5.399254 1.4778054 0.40019116 0.26242074 7.9312825 -2.0297306 -1.4867406 -0.2539016 -1.6939905 4.1173296 4.161583 0.49708676 2.3659346 1.6817236 1.3776902 -1.2103821 -3.0377665 -2.2550735 2.5855808 2.1284733 -5.1085668 0.9888232 -3.9941454 7.4583387 -3.86414 0.8314864 5.638661 5.449623 0.32249537 3.0960758 2.818132 -2.1531124 2.7971342 -6.5034723 -3.6016557 -2.7513206 -0.5717608 -2.2143304 -1.149311 -2.8504477 1.4916387 -0.67595696 -1.8530793 1.2237079 2.728324 -2.090674 3.328302 2.9300108 0.8046526 0.7175303 0.8607491 -0.45527807 -4.5526185 -6.6316037 9.059184 7.351219 5.5307355 2.0138488 -4.142309 0.22991365 -0.67652005 0.004020773 -2.168596 -0.26311076 -4.541152 8.632081 -3.8023129 -0.40729922 -6.1262193 -1.6691946 0.63839847 0.35314503 1.8924867 0.8992761 1.000321 -5.7405314 -0.34911853 -0.028530061 -7.9790845 -7.7804384 -2.1399467 6.4695907 2.3709075 -1.8445283 -4.1065216 1.8547575 -0.9906812 -4.0583158 -2.9901638 -1.7318789 -1.3811383 7.8326526 -4.98297 2.2139108 -2.463344 2.178824 6.633044 3.1608071 0.21641946 -4.992914 -2.4560263 8.751986 -6.8232493 4.625205 5.3701477 -3.097703 2.700868 2.4253 1.1970166 -7.4191265 -0.7469869 9.957092 5.369666 -0.72508085 -2.5777974 2.3843338 7.2609787 -2.1807096 -1.1719236 -0.6369088 5.107769 8.575477 -5.4325986 -2.0426824 0.57449955 -6.9065213 1.5928807 8.0678005 -3.477567 -12.881746 2.6068006 -2.852646 0.9017588 5.6438317 0.02404277 -1.8224862 -8.102796 -2.3682623 0.5443687 -1.4074006 -3.274714 5.4758964 -2.3054607 10.597582 3.8089442 -2.8026133 -6.7253995 -2.0530431 1.5079492 6.3434 -2.1172316 1.1026291 -2.15128 2.7963488 0.60529166 -3.29 5.09956 4.1886654 -1.3673677 -9.300596 -3.2810957 3.300131 -1.5409923 -4.6332436 1.1687742 -0.49419773 1.6100181 3.9742508 -1.3210273 0.96604246 0.4012995 -7.043806 -0.6744753 5.515299 -2.1295776 -1.421919 -0.8239906 2.521749 -9.515459 2.6256955 3.7357266 0.95677114 0.036459386 -1.4207258 -2.470741 5.1095877 1.8321693 -0.06258084 5.5551248 0.47255814 -2.4053588 3.4877093 1.5664363 -0.3459157 2.24793 -1.3754154 -3.5271964 3.1248627 -8.693422 -5.120982 -1.4873861 -5.284271 -2.19265 4.590497 -2.5033505 0.5296392 -3.3743162 4.4730554 7.3258476 4.23884 -1.3443303 -3.9361782 -0.45669585 -3.0950675 1.2724837 0.5468367 -4.542248 -0.2070168 -6.078825 -6.025657 0.21652752 1.1883047 -2.4587162 1.9709297 -0.1909973 -1.9277679 0.30297384 2.4428184 7.7580857 1.2356265 1.5163374 -3.534968 -0.3032747 3.8548605 -5.4287434 -0.5481353 -4.6396003 -1.5164639 -4.7685943 -5.233958 2.8784792 -8.128487 -0.46514082 0.18091242 0.53976583 0.95264316 4.469154 3.0176282 -2.4029925 -0.031662226 9.361017 8.0190115 -2.3052156 4.0596256 4.760707 1.2267702 -0.24046832 -9.976799 -6.6459913 -4.6388445 6.877159 5.2149606 -5.7532864 1.6962634 -0.8016736 8.603218 1.6714307 -0.14272197 0.1505313 7.3837485 -0.7316436 1.2178429 -5.7713466 4.1225624 -3.9679723 1.9161098 4.7528663	Naringenin is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
65182	-0.8252499 5.3426633 -2.562823 -2.677475 1.3007964 -5.3305216 -9.003813 4.5249476 -6.1185617 4.9946294 8.971335 -9.131707 1.0674243 10.531816 5.388521 -5.362199 3.5512285 0.97514004 -11.646041 4.7063384 -6.075634 -3.037989 0.28424084 -6.7568703 0.81050575 0.69115937 -3.2153106 6.0369883 -2.323506 -7.031867 -0.92432797 -1.0641037 1.288949 4.8637934 1.5468421 4.725 0.859046 5.5459433 2.7020302 -0.7624346 -1.2929004 1.3082196 -1.4372294 -6.4274592 0.531016 -0.59629816 8.792442 -4.7957344 0.52282965 4.842945 7.7626667 -0.84757495 3.8541076 5.830324 -1.9204516 -1.3595371 -3.1598127 -6.850528 -5.879349 0.4463476 -2.0028462 -1.9217676 -1.5348265 3.1171722 -0.6858639 2.0953712 -0.11685453 0.7290436 -1.8577981 3.8045816 0.3661987 -2.4587145 -3.2692816 1.0572102 -2.8835833 -1.0411279 -3.788918 9.278452 8.039968 6.8426275 1.7238789 -3.9759939 2.3096037 1.5287595 -0.8466538 0.3493414 2.5296817 -0.52881604 8.781434 -3.362543 -0.8753374 -6.152589 -1.2835625 -1.2154913 1.4871927 1.577721 -0.17569512 -0.04460361 -2.5060482 1.70313 -4.7190185 -6.634423 -5.629212 -1.2588674 2.5909965 2.0477312 3.074443 -3.861488 0.9659484 2.2719204 -5.7601433 -2.0351274 -6.99694 -3.3338132 8.547158 -2.9915214 2.135627 3.1725597 2.6816332 8.278702 5.765693 -1.6324766 -6.479002 -3.1654625 10.61274 -8.388027 7.1731634 6.975078 -0.6270075 3.45021 8.22048 -0.3056245 -10.006112 3.7018397 10.33871 5.352396 -1.8238329 -5.997295 1.6274217 6.9706717 -4.8428564 -1.2522649 -2.3427088 5.1355453 9.5987425 -5.0268273 -0.2662611 1.2449718 -6.675837 0.46868938 9.443506 -5.0517254 -14.597799 3.10327 -4.191921 -2.178659 4.41669 0.18231094 1.7677754 -9.356897 -0.78994906 -0.54973096 -6.493993 -3.2508366 10.196061 -2.9327667 10.317923 6.3531404 -3.4880252 -1.7048285 1.4963694 0.46550798 7.2703843 0.26835805 3.0023801 -3.1707506 6.687856 0.47691086 -6.5880494 0.894048 6.8231387 -0.29524517 -6.9223676 -1.8881949 3.9609501 -0.71581143 -8.1399555 6.7959003 -1.3769722 -0.48777246 7.563819 -1.7220097 -2.2238994 0.13935485 -4.5291862 -3.5865695 3.00459 -0.24852723 -2.238911 -0.7800241 2.4708142 -10.5485735 -0.20651865 2.952939 -0.4719205 2.0056589 0.983016 -2.250452 5.7181125 3.0102305 -3.6762931 9.8143215 5.9087844 3.4261332 6.6835494 3.7581544 -1.7151074 4.946636 -2.940656 -3.778146 0.3661635 -12.080702 -7.302127 -4.0963907 -8.708751 0.77957124 9.453313 -4.93523 4.0535197 -5.6605244 2.758521 10.245873 3.769743 -4.58454 -2.3019402 1.1995409 -1.2816119 0.63145095 2.2526245 -0.97584665 1.3242596 -6.8491693 -4.5992246 0.08872153 -1.3633924 -3.0718644 6.9010277 0.51373196 -6.2752657 2.696124 3.3351932 4.4112167 7.1821647 -0.46102864 -4.5968876 -0.6941409 4.60938 -3.64538 1.0060401 -10.176963 1.1264982 -2.559818 -7.6299105 5.89856 -6.0756493 1.348728 -3.2242358 -0.5913012 2.6108856 7.808794 4.0123606 -3.38815 2.2522168 9.166115 12.511362 -4.4696984 3.7169805 5.433953 2.9272556 -2.7529845 -7.966338 -8.334072 -3.3298535 8.944054 4.3623734 -0.35409933 6.6438437 -2.3889072 4.954473 0.38998082 0.81147426 2.4338248 6.941943 -3.837355 4.0826197 -4.4641676 2.3730693 2.0216455 0.26667523 3.8020313	Nile red is an organic heterotetracyclic compound that is 5H-benzo[a]phenoxazin-5-one substituted at position 9 by a diethylamino group. It has a role as a fluorochrome and a histological dye. It is an organic heterotetracyclic compound, a cyclic ketone, an aromatic amine and a tertiary amino compound.
70697929	8.038063 5.46274 0.4166574 -4.951728 -6.163132 -9.655241 -8.885041 -0.44806165 6.9960356 7.4290743 8.334374 -1.8546668 -2.138585 8.079958 1.6115069 -0.6502898 12.90871 -1.7465577 -14.669427 5.1091275 -1.4506266 -13.598568 -12.205606 -1.1981488 -10.884425 -3.1839192 0.07990252 17.410961 0.5569295 -7.3866377 5.3576617 -0.7051471 -2.329237 6.281823 14.838195 -4.1366024 -1.1011 9.353708 -0.40536308 -4.7069955 -7.394264 9.294725 11.424747 -4.642137 -1.8284796 -7.022485 0.5626669 0.7374733 -0.84755725 8.60545 10.157053 -8.243822 6.7778225 0.37021154 7.110849 5.836161 -4.5943503 6.4571676 -4.272275 -0.24470796 7.411879 -7.3921404 -2.6608741 17.985945 -6.1386976 0.14894658 6.6725473 1.3479085 7.80194 -3.7701597 -6.272856 3.566833 -10.520513 2.6291862 2.2184129 -2.4801826 -11.87373 14.563102 3.1586428 6.981853 -10.574875 -1.6590391 -0.38538352 10.348433 1.7893255 -9.61999 5.994477 -4.338402 16.876663 -6.359021 2.2360117 -0.21834311 -4.123952 3.3626788 -7.368961 1.4940404 4.250063 1.442488 -1.0038275 -5.8830338 4.881592 -9.390107 -10.161316 -1.3988442 7.2875495 6.5418544 -5.2656274 -14.045131 -5.176555 12.160883 -6.1611605 2.7326868 3.0399687 -0.69456786 13.786945 -7.7114544 -2.2369163 3.4918635 10.108849 8.358635 1.7261864 3.081662 -2.697633 -2.2379065 8.714723 -20.223942 16.520386 7.7974334 -3.278031 11.354407 2.3858125 4.1350007 -14.409785 12.217077 16.058392 4.58557 5.057854 4.524748 13.214568 12.250234 -2.5524404 -1.0635183 -1.6566188 3.3442457 5.696618 -11.21497 -6.6676526 10.571621 -8.917433 -2.3428695 -3.0375009 3.1830716 -7.3650126 2.710862 5.2691326 0.40817866 8.525209 8.175336 14.100311 -6.3328514 -16.067232 0.6143092 -5.755585 -7.5947013 -9.127514 -2.9737508 19.26185 10.130371 -14.961256 -0.763042 5.576473 11.080163 1.4281446 5.131772 -7.2449737 -3.5614684 3.6450343 12.09153 -4.208271 -0.5070409 -4.352487 4.5974765 -12.063648 1.1928085 1.6896621 0.5086661 -4.407189 0.18148786 2.2072358 2.0155537 8.699871 6.6189804 3.2435896 -1.6933643 7.0499926 -0.50048304 8.723924 0.8491162 2.880278 7.440965 -0.22578019 2.2802286 2.5906868 12.847154 4.67151 3.172501 7.4483237 2.7213693 2.6525595 8.582251 0.8913212 -6.711844 -6.017928 -9.975834 -0.4099226 7.453971 1.3801118 -5.441244 1.5792763 4.4497557 3.7250981 -3.3795686 -6.230784 3.0514286 -1.7018511 -6.4096847 -7.055899 3.8373656 2.2533495 7.5891485 2.490515 0.95492876 3.0933444 -0.45573646 1.4900522 6.4928904 5.5065637 1.7770226 -8.564959 -8.16848 -3.4627256 1.0663326 -6.935825 2.4070792 -2.6685567 -3.9252572 0.5431989 2.7444882 -6.9797897 -8.666019 3.6585479 0.7889327 -2.639812 0.95737076 0.82311475 8.410821 1.9714266 -7.9591146 0.064570546 2.4096828 -6.8109803 -0.36743551 -2.132368 -2.0041275 -4.2011986 -4.443065 -3.3332772 -0.15464717 7.114168 -1.3516554 -1.4745644 -5.2653317 0.67801493 7.455303 11.702155 0.3319348 -2.9737306 -3.9895096 -4.3895025 -0.73851466 -10.307921 -4.6229367 -0.98228717 3.9966447 0.28205922 -8.667484 -8.455085 -6.6572065 9.418851 4.197902 7.806487 -2.7325664 18.617733 0.8073836 -1.9714649 -19.274046 0.513378 -4.5088544 1.8788246 9.022992	3-epi-14,15-dihydrocaryoptin is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
2733484	0.66187215 6.405838 -2.2277744 -4.81858 1.0700661 -5.501836 -7.7822514 3.5902295 -4.534006 2.5893278 8.502206 -7.5541563 2.492799 7.9969716 4.366311 0.36960563 5.3484006 1.7905792 -8.231696 6.4290404 -7.3451676 -1.410108 -3.8744757 -9.412297 0.6531108 1.8867933 0.8237258 10.456565 -3.5337548 -3.264359 -0.879976 -1.6371864 3.233507 6.0171385 1.0889 3.306472 3.0697148 3.8034475 0.38527256 -1.0980175 -5.501557 -1.5378602 3.212356 -4.8242793 -1.2774687 -2.8829315 8.125249 -6.7035284 -2.0282457 4.4163218 6.004934 0.613038 2.7314441 2.3238046 -1.2791462 1.8807828 -4.386479 -2.1205375 -3.8690126 -1.0332919 -1.0788217 -1.0007772 -1.382369 4.0748396 0.5195114 0.4348303 -0.95463496 1.1749389 -1.6668742 3.1716688 1.6345109 2.563529 -0.62048566 0.03937643 -1.0726471 -3.773932 -3.7135034 7.589868 9.290501 7.6575217 -0.23238058 -4.923992 -1.1599824 2.5561543 1.5941023 -3.9338498 0.54499817 -2.1598241 12.413899 -5.0584693 -0.075193495 -5.2125316 -1.8821311 1.7690809 -0.2939082 3.1954145 -2.230504 -1.2325925 -7.057603 1.8837131 1.162186 -5.642168 -7.6531568 -1.6527514 4.201026 1.7546604 -1.2401353 -4.463311 -0.13339037 4.834569 -4.576061 -3.6369634 -2.5294855 -1.123261 7.646301 -5.2175655 2.3866084 0.75700647 1.0179455 7.71791 2.6859813 -1.4018679 -5.6444826 -0.9226097 8.25887 -7.7186794 6.169513 6.257714 -0.48624098 5.1732616 5.7616844 -0.5461217 -10.766795 3.051403 9.325477 3.6291423 -0.77376807 -2.388787 5.2461314 5.1675425 -3.0183842 -0.5243987 2.7063909 4.6403146 6.7925696 -7.31598 -4.7368946 4.3619885 -6.7273326 3.2739887 6.593642 -4.184638 -8.499118 1.4908974 -3.6149893 0.3478274 5.825994 1.1302269 0.6657888 -6.485337 -3.3428295 -1.9915468 -6.7519126 -3.9068773 4.623216 -6.1093583 11.724202 5.083685 -3.2314208 -3.132647 -3.7813592 -1.0619932 5.9512153 -1.867464 2.5726411 -2.4157128 2.6350734 1.0475073 -8.015703 1.1964774 8.150406 -0.71483743 -6.6723557 -0.8453322 6.33086 -0.32450524 -4.746736 2.3658652 -2.6550472 2.7829518 9.318002 0.31141934 1.0668018 -1.9071985 -7.1929955 0.24768603 4.037513 -1.7264882 0.15724756 -1.064049 4.7874265 -9.122962 4.4736633 2.6320899 0.88019973 0.5448973 0.6913494 -1.6183249 4.013606 4.458985 -2.3054633 6.5670505 3.0790951 0.24268986 6.5221786 1.2370491 -3.092756 1.1465187 -2.2620728 -1.2364358 6.608598 -8.826394 -6.333151 -2.9841492 -7.171397 -1.1078355 4.770932 -4.041095 0.63683003 -3.8379016 2.5313396 6.616096 1.8178768 -2.465551 -1.6983882 2.5495257 -1.3654362 2.2338943 0.6906025 -0.059566133 1.5497726 -8.08922 -4.8576255 0.8213166 -2.9118338 -2.558752 4.9200163 0.05364643 -4.918605 2.2219079 4.8962145 7.2570086 7.268688 0.29272866 -5.727599 -0.620975 4.877347 -6.116792 0.7572016 -7.114603 -1.6036514 -2.9772468 -6.1028905 3.3600793 -9.200653 -2.1657608 -0.19547473 1.6675946 4.342947 4.6813273 0.97663116 -2.063182 0.8705189 9.92636 10.603904 -7.5494246 1.810086 3.804385 -2.4381359 -2.8334327 -9.839979 -7.8191814 -7.0942183 4.5630603 5.6227775 -4.5262117 2.9139 -1.3216965 5.204584 -0.15113439 2.0807183 0.22934653 6.113757 -1.9889835 2.935115 -5.3722816 3.2068155 -0.84417635 2.236028 3.7140143	Capsazepine is a benzazepine that is 2,3,4,5-tetrahydro-1H-2-benzazepine which is substituted by hydroxy groups at positions 7 and 8 and on the nitrogen atom by a 2-(p-chlorophenyl)ethylaminothiocarbonyl group. A synthetic analogue of capsaicin, it was the first reported capsaicin receptor antagonist. It has a role as a capsaicin receptor antagonist. It is a member of catechols, a member of thioureas, a benzazepine and a member of monochlorobenzenes.
71581101	10.432598 21.77893 8.371974 -13.787425 7.9472804 -26.957796 -6.2595763 21.01334 0.2513921 16.93398 21.68134 -19.815096 0.38719994 3.7971823 4.215102 -14.476878 4.6794715 5.2605104 -37.414192 10.446475 -24.404814 -21.308235 -17.835463 -27.956448 -18.387411 15.138082 5.170946 25.068378 -13.324408 -19.81303 -0.9242797 -7.514289 1.6032299 19.715656 24.797853 13.733503 -0.35751376 31.418798 -2.26992 12.423462 -14.938932 -9.482908 -3.998328 -9.5433035 -25.690155 2.2449238 5.9300046 1.9581766 -5.4647546 12.204393 28.494785 2.548086 19.296032 15.557285 21.989815 -12.512273 3.667418 -3.5736759 -7.6776137 -14.23912 4.345681 -20.944761 8.411155 23.42682 2.8655725 -0.22661032 6.8091908 0.5447299 9.022186 -1.4870404 1.4327259 5.2250185 -22.893612 12.163917 -3.6978183 2.9977098 -19.658892 12.230055 8.136743 6.892542 -14.264127 -12.689932 -0.73986 14.12183 4.6075716 -2.6763952 14.224573 10.863053 25.561817 -14.40477 -1.6885028 5.949628 12.845197 1.8292003 -7.9419756 -1.1308646 16.20984 -2.3664203 10.060374 10.149706 14.112975 12.363967 -15.105607 -2.2548964 -11.643128 1.7836192 2.2219481 -1.8696654 12.451707 29.521095 -22.252441 0.79316646 -20.417439 -3.8844829 15.835417 0.26620483 -4.539641 3.8918765 19.027735 21.855724 30.608238 -0.29535332 -28.50722 -1.4997995 15.707023 -37.615604 34.296165 25.707626 -1.5477836 26.846218 23.340431 -7.9789977 -20.35534 21.696615 30.28335 -0.9705499 12.338395 1.8711121 37.906464 15.254701 -6.2139583 -4.766042 4.4514904 21.062675 35.301968 -36.083984 -8.835119 35.331264 -29.101768 3.341887 16.589008 1.2877138 -28.197182 3.4950466 -10.213639 8.291283 21.824684 28.67407 35.50077 -11.421136 -23.044489 5.915299 -24.324156 -17.553825 16.616182 -10.935973 29.657614 20.910694 -22.580925 6.0641766 10.249714 19.533875 9.941116 -5.6199045 -0.45630908 -7.0432553 35.180435 13.748474 -9.975523 -17.097433 3.5208702 1.0661817 -11.380762 -2.398841 18.301119 4.9224596 -6.0856843 -2.6670346 7.988916 8.104204 16.167587 24.508211 -0.25549737 -3.7872787 -8.383591 6.303011 4.3833866 3.1127636 2.2549202 -0.24242261 -16.106186 -11.399363 14.184984 19.39017 4.332884 -3.9938562 3.6625686 -2.8826194 13.515334 13.186876 -2.248369 2.4546852 5.7992024 -6.2149067 0.5406575 8.210333 -10.142959 3.7200584 20.785862 -3.766833 -5.584741 -0.16526219 -14.4718 11.427321 -33.10924 -7.230329 -8.693412 -0.29025 -5.340548 4.553291 -0.73744714 14.511773 -10.660348 -11.143656 2.5803075 2.1787772 28.649828 -5.4681644 -6.3956337 -4.4245653 6.4694033 -2.95502 1.0127859 -9.214912 14.698829 2.48938 5.2379107 -7.766992 -7.3521357 7.5043535 20.149672 6.592819 4.4195633 1.59602 -1.2041638 4.7907825 11.614821 -25.263514 -11.420938 -9.521914 1.0330671 -14.30232 -3.5889401 -7.4183135 11.801436 -3.5791535 6.600716 -2.4224856 16.785475 -9.537494 -5.7404637 2.877134 16.12474 2.7067618 21.013437 15.558948 -4.49877 -16.320583 6.9922657 -1.119802 -3.2596543 -6.3654027 -11.938914 -2.387824 20.593822 -3.5834284 1.7902641 -9.409662 13.873363 0.9539565 24.255886 3.1570222 18.627417 -6.0510197 8.079828 -21.684004 3.30473 9.054754 9.297228 12.502552	(15Z)-3-oxotetracosenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z)-3-oxotetracosenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (15Z)-3-oxotetracosenoyl-CoA.
18408222	0.32794788 3.1510608 0.7806844 -4.553176 0.74428046 -4.335787 -0.55467606 3.5181034 -2.9348233 2.363185 1.8197569 -6.3704314 -1.2067437 -1.482573 -0.90267223 -2.3837826 -0.8031745 1.817944 -6.1692877 1.5174829 -4.229633 -3.8730004 -0.5652977 -8.297388 -1.737959 3.851766 1.2347939 5.105788 -3.4002647 -3.874075 0.39820486 -2.9703007 -0.79949117 4.282686 4.2323713 4.266743 -3.101479 8.521613 -1.9560449 4.7251983 -2.782141 -3.679253 -0.34337503 -0.5069481 -6.5394216 0.5887887 -1.3489022 2.6277914 -0.24046496 5.6387024 3.3778992 2.6280859 3.083267 2.9512987 2.5083852 -3.5736618 1.6848938 0.33864832 0.6521583 -2.7329636 -0.6433868 -6.913951 2.6726727 6.9122925 2.147135 0.0875051 0.72241706 -0.74864584 1.1083212 -0.90105295 0.72638583 0.3763907 -2.866075 3.7362359 -1.9253232 -0.38191715 -0.81405497 4.039489 0.95608705 1.2877384 -4.734728 -2.2427182 0.077423304 3.483915 2.1457884 -1.7549263 2.0914922 2.6539695 7.3141174 -2.371407 0.5093221 2.9910438 2.526768 -0.18195808 0.6584781 -0.11177501 -0.18922949 -0.6404606 1.40885 3.4346638 3.3356824 2.5201805 -4.1797137 -2.2263064 -3.9180903 2.3856144 -0.8851472 2.8729558 1.5534338 4.9774137 -3.4456797 2.2012086 -4.9540205 -1.3450465 1.3935863 -1.9242889 -0.60960263 3.3357935 2.599433 5.970781 5.7323565 2.9887881 -5.484099 -0.68307817 1.0344414 -6.48459 4.756797 6.7445173 -1.6703403 2.4149735 6.552861 -3.1112874 -3.3574173 2.5426679 4.5267205 -1.8628007 1.6396158 1.5981605 10.139453 -0.65552485 -5.2177014 0.391608 0.17150809 3.92126 7.455681 -9.063475 -3.316298 6.212384 -4.55983 1.9644876 2.6631668 -0.87645745 -4.970827 2.1146777 -2.5734687 2.7979941 5.527316 6.4969864 8.835719 -0.16455686 -6.674514 0.92557645 -3.0878465 -4.5730896 3.7624788 -0.34334022 6.190131 4.4566317 -2.7262454 4.171426 1.9733574 5.2693477 0.87764406 0.11525244 -1.7937108 -0.22483166 8.73679 4.4330635 -7.1737165 -8.302732 0.822865 -0.7517001 -4.4772387 1.2435255 4.3310947 2.834369 -1.7352817 0.66617984 3.8102958 5.1422596 3.288641 7.7999206 -1.6795957 0.33589134 -0.8408677 2.1186233 1.7363381 3.770012 2.9037552 0.2740043 -4.4841275 -0.6610605 2.4545805 3.673877 1.4168352 -4.678285 0.62875146 -0.11280834 1.1555339 1.5363117 -0.49751204 0.2790055 2.0906968 -5.0582333 0.35422003 -1.1614131 -5.199162 -1.1532251 5.5516434 -3.0830724 -2.1851523 3.8282034 -2.6081254 4.2205176 -10.809955 0.49069363 -3.346578 2.66651 -3.6865082 4.243213 0.217451 1.4897231 -3.3798695 -2.4552236 0.8271806 -0.31437305 6.5334373 0.66332316 -3.570076 -0.0025041401 -0.28785598 -1.8715008 1.277137 -1.650618 4.187615 1.3294468 0.35953176 -1.6333028 -3.3527892 3.0948575 5.1927195 0.29777575 -1.1435554 2.30597 0.13957804 -2.2607198 4.7180085 -4.8878613 -3.8818908 -1.6447572 0.5966497 -4.8461347 0.26817265 -2.1603441 2.814857 0.6447556 2.1140883 -3.7369149 4.7567067 -2.5563748 -2.6121948 -1.3403643 0.695843 1.8154527 2.9790027 6.5334325 -2.7155652 -3.5903194 2.6426246 -2.6121461 -4.099548 -0.28725713 -0.2542738 -1.723601 5.7029076 0.3247028 0.46082982 0.16938941 4.3393397 2.2999995 4.7811494 0.37584758 4.421207 -1.6400069 0.8871917 -6.837067 2.5521536 -0.35729071 4.0445123 4.1315265	3,12-dihydroxylauric acid is a dihydroxy monocarboxylic acid that consists of lauric (dodecanoic) acid bearing two hydroxy substituents at positions 3 and 12. It is an omega-hydroxy fatty acid, a 3-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 3,12-dihydroxylaurate.
2735208	2.2651772 0.13422208 3.150657 -1.9572662 -5.0305347 -5.7661014 1.4415362 2.8859987 -0.15997735 5.5080934 2.3615682 -1.389234 0.01917217 -3.5022168 -1.6136557 -3.6703112 2.6346936 -1.5826862 -2.4143665 1.8546785 -6.245048 -4.0265365 -2.1437097 -5.445122 -1.9706094 2.2940361 2.6387618 4.1167293 -1.7630303 -4.400788 -4.3954854 -4.6344743 1.7092109 3.955462 1.4240485 2.3799102 1.746009 4.898234 -0.068223454 9.986271 -4.2810407 -2.678417 1.0475962 0.04963882 -1.9731703 3.246886 3.031057 -2.3184788 -4.198465 -0.5702187 5.5924664 0.8111522 4.752946 4.467363 4.4613056 3.8199415 2.6579823 -0.8795013 -1.7682993 -0.7603336 4.1374936 -4.214153 0.16629566 0.7982978 -0.52221125 0.48325184 2.8528216 1.406927 1.5066365 -1.5325874 3.0354455 1.3068069 -6.0315666 -1.2870656 -3.3622956 -2.1218853 -1.2270962 -1.6096598 2.01403 1.0739486 -1.17945 -4.8579173 -2.0442948 0.29773152 2.1715643 -2.368762 -1.2673557 7.736252 -0.87832034 2.6293554 -2.09 1.8037913 -1.1726929 1.9277766 -4.0494657 2.3006444 2.1253686 -0.7350712 -1.0922304 -0.01666893 3.882072 -1.1139671 -2.0894108 -1.9615439 -4.138291 -1.3703423 -1.3301921 1.1886934 2.3588526 2.8622994 -2.0659666 0.5021242 -2.9975317 -0.7175877 2.1234524 1.1072679 0.89496493 -1.7210805 1.3138547 0.9762143 5.2204027 -2.6739419 -2.7501962 -3.4038007 -1.7202134 -2.4635077 3.1862557 3.4980109 -0.421756 2.9379063 2.6369743 -1.6148555 -4.2657638 1.6270268 3.1455808 2.6299763 3.1785107 -0.30748063 8.5899515 -0.3069898 -2.387343 -0.84328043 0.35291392 4.8463335 5.394095 -5.8335915 -0.86531967 4.2824903 0.92755944 1.1055856 0.8097797 -2.3900762 -5.027141 -1.0670608 -0.8113185 2.138998 4.492963 1.3474342 3.5467722 1.6661906 -5.9113035 1.938971 -2.2939944 -3.5423772 0.0057652444 -5.684017 6.3060403 4.3147483 -4.2549 2.0887303 1.1634609 2.0131524 2.6312208 2.5719874 2.3747802 -1.7576855 5.3836837 5.1636786 -0.08562961 -2.677986 5.329339 -1.4480991 -3.385548 0.4656111 0.410827 -1.3446065 -4.862343 3.9946144 1.717893 2.5949037 6.643565 4.9726033 1.5451244 1.8921173 -3.7805982 4.10512 4.652357 0.30684242 0.09218039 -1.2597991 -6.4218946 -2.6496255 3.4167988 6.7830024 -2.9910276 -2.4152246 3.4344108 1.5218167 2.6471188 3.662518 -0.32923084 0.9706912 0.76194024 -0.30341768 4.1810703 -1.652433 -6.07318 -2.5860415 2.871009 1.6617997 1.6452994 -0.91271037 -3.7503345 3.987523 -6.457345 -3.659801 1.2499139 2.289329 -0.5277084 -1.8610426 3.1277099 3.6379685 -2.547622 0.61580807 1.3808877 0.9823249 4.4125133 -1.8213837 -1.37124 0.5701934 4.5421095 -0.26026157 -3.875186 -0.5013568 3.1632552 -2.5793488 1.6221826 3.200887 -3.9926836 -1.0295572 6.0056543 3.9616003 -0.089398555 3.1904104 -2.595321 0.18387035 3.3677065 -3.1140385 0.659783 -1.2906018 3.269133 -2.0523977 2.087148 -1.2505466 -0.5390593 0.3736264 0.8531909 -1.0554489 4.6563454 -0.99454373 -0.006200552 2.5917475 7.413439 7.2774987 4.981264 -0.7542431 1.3061489 -0.9811238 -5.9159503 -1.4639046 -3.920338 -0.82194364 -4.92067 -3.739293 4.3211036 -3.7791183 0.8792798 -1.8277268 1.8548568 0.6657494 10.883384 -0.73473114 4.682647 -4.184293 -1.0010426 -5.853382 -1.5724092 3.506483 9.211647 1.0672367	Potassium citrate monohydrate is a hydrate that is the monohydrate form of potassium citrate. It has a role as a diuretic. It contains a potassium citrate (anhydrous).
26879	2.104063 5.4224296 -2.8022602 -1.5087594 0.041953098 -1.91615 -5.21011 0.8224178 -4.509384 1.9608064 2.1694894 -1.6083905 -0.15957001 3.9545076 0.7525692 -0.68984777 2.268377 1.8347111 -2.3317714 3.5238342 -2.526 1.4404423 -2.1507146 -3.5342705 -1.5864972 0.038877815 -1.4576697 2.7105265 -0.44071317 -1.7717512 -0.24009459 0.6860967 1.4265826 3.4765127 1.5379546 0.43600377 1.9056036 0.31751814 -1.0695384 -1.7150768 -2.6822748 1.2129556 2.9260745 0.27719933 -1.6701181 -0.98142546 4.1602116 -3.3919368 -1.1325364 -1.0514283 2.9156852 -0.4194519 1.7004036 -0.4269117 -2.6081858 0.9172808 -1.0497645 -1.6833543 -3.7839067 -0.772727 1.6598599 -0.11392508 -0.68692034 3.6830122 -1.1456984 0.7581171 -1.9770974 0.9123598 -1.6616488 0.2725964 -1.6246753 3.867586 -1.844203 -2.116306 0.097399175 -1.6980098 -2.1070733 5.196608 4.4476104 3.792716 0.83680296 -3.107295 1.8861967 3.3506346 -0.66718817 -2.0130267 2.2510934 -1.9831398 6.6875157 -2.9756773 -1.6981885 -5.273274 -1.7704661 0.6596991 -2.6314967 3.408932 -2.4995894 -1.2072386 -3.266068 0.26821333 0.27343607 -5.460477 -3.146817 -1.9237809 4.778932 0.7974391 -0.3684703 -2.7414796 -0.819494 2.9232898 -0.4705522 -2.203783 -2.619055 -2.2097461 5.6197 -3.772684 1.8225906 0.7396087 0.9660568 3.186775 0.52812827 -1.8842258 -3.3184972 0.8347474 5.8317137 -5.6277957 4.8540053 3.116165 1.0407646 1.8812336 2.0833282 -0.88002634 -6.3376036 2.6967444 5.4286003 1.1509955 0.5260017 -2.6202712 -0.46817708 2.2932203 -1.2817818 0.65191627 1.5749416 2.9868803 5.058783 -0.9043835 -2.8322701 4.0344005 -3.9952738 2.0264237 4.644341 -2.4404368 -4.3523817 0.52158725 -1.9837556 -1.5620488 2.108149 0.12159622 1.139059 -6.1394534 -0.8062993 -1.5790863 -5.9655027 -0.20692384 -0.0023551583 -2.763177 7.5006223 2.5487106 -0.77533436 -2.833599 -2.56768 -2.066772 4.870344 -0.8937651 2.8287203 -2.2724426 0.5866618 1.0663521 -3.608639 1.586434 3.8701682 0.2677527 -2.9334085 -1.2207044 3.108562 -0.5009438 -2.2831645 1.4309266 -1.567142 0.034953363 6.782634 -1.5876925 0.84488523 -2.356208 -3.035849 -1.0255877 1.9762183 -0.47414756 -0.1957284 0.5632822 4.1683855 -4.351708 1.2998424 1.5138731 1.6481866 1.8605891 0.8847153 -2.2902842 1.9774616 2.8495412 1.6165202 3.9011114 2.1307263 1.9427977 4.7583933 2.1017914 -0.10826113 -0.64532703 -2.6203768 -0.80647415 5.0147986 -7.7626266 -1.9646643 -4.3320374 -4.99839 -1.6463834 2.561492 -3.1901467 -0.30865777 -0.928404 0.0048788767 3.3468795 3.1491404 -0.58558315 -0.067583136 0.85475713 -2.4688988 1.2857281 1.1540704 -1.1579176 0.68785644 -5.750724 -4.1409464 0.7662373 -3.1317532 -1.7853168 1.6830614 0.9516871 -3.234809 1.1483477 3.3909576 4.64958 3.2994318 -0.15378675 -2.3563457 1.9511775 3.9445028 -3.4578092 0.035233982 -5.2484636 -3.2807457 -0.7313911 -5.19236 2.2865062 -4.95006 -2.6517208 -2.6053004 0.66548944 1.7104175 4.350641 -0.51853985 0.032859936 0.6751101 4.176146 6.2687726 -4.5132985 0.8556461 1.7113086 -3.6355257 -2.033006 -4.472792 -4.2704606 -3.2422001 3.7760582 1.3667487 -2.7483609 1.2977604 -0.12356634 1.8792889 -1.1238846 0.81653535 -1.769392 4.9517026 -1.4276594 1.3470042 -4.54598 1.2118925 0.3179145 -0.53799295 1.7852479	Levamisole is a 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has S configuration. It is used (generally as the monohydrochloride salt) to treat parasitic worm infections in pigs, sheep and cattle and was formerly used in humans as an adjuvant to chemotherapy for the treatment of various cancers. It is also widely used as an adulterant to coccaine. It has a role as an antinematodal drug, an antirheumatic drug, an immunomodulator, an immunological adjuvant and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is an enantiomer of a dexamisole.
198107	-2.300332 7.024457 -4.850135 -1.6520461 0.5378295 -7.5008273 -8.018687 1.6827707 -5.642953 5.550848 6.612476 -7.011598 1.0940496 9.8621855 5.104109 -1.2979393 3.7311606 0.8255266 -11.963364 5.68816 -2.6907794 -3.380685 -2.1767988 -7.6716723 -0.7159607 -0.09420173 -1.1922996 9.86428 -1.4075382 -8.556041 0.96449745 -1.3744352 0.30922383 6.7282863 3.1359904 2.920949 -0.49268675 5.6933007 -1.9630542 -1.7233198 -3.0225685 4.7445908 4.6633554 -4.8001657 -1.9464687 -3.8041723 7.172035 -5.2093363 1.2029403 2.0593402 7.4718394 -3.5969377 5.978608 1.4417661 -1.4558897 -1.2267919 -3.1801665 -5.629504 -5.8359966 -2.65173 -2.8502128 0.97500026 -1.685194 7.2427354 -3.243479 1.735032 0.305729 -2.6869168 -1.1379311 1.9189763 -0.21510911 2.9161756 -3.3895886 2.4586842 -1.922061 -3.5942366 -7.080238 8.11319 8.818377 7.93589 0.93439096 -3.6976886 0.7548357 2.304018 -0.47481084 -1.1866543 3.8752353 -1.5891746 11.184242 -3.4649875 -3.050003 -3.9638243 -0.51775295 2.1950996 -1.6396607 2.815586 1.0286827 0.02218853 -1.4351295 -0.8136592 -1.6327131 -7.2363515 -6.204117 -0.6544901 2.5710902 4.426095 0.32518464 -8.771511 -0.24002443 5.6876655 -4.8476624 -4.260504 -9.317908 -6.188851 7.809175 -3.559575 3.2892888 5.1148086 -1.0288007 6.5689836 2.1368601 -1.1206007 -3.507901 0.3645046 8.822196 -13.289755 9.8654375 7.2946906 0.92817736 6.0143437 8.208339 -1.3767577 -11.712613 5.8401814 8.846083 3.952751 -0.22627021 -2.7578962 2.9486663 5.578978 -5.318028 1.2509973 -0.7040047 2.0464141 12.34721 -7.5594506 -0.9212397 4.7139764 -7.809284 2.3528879 9.273281 -6.261043 -12.6080475 3.113412 -1.6473769 -2.4429495 4.405025 0.40174997 5.3604884 -9.012237 -4.8755903 0.39758977 -9.461773 -3.1331897 4.288094 -3.6303823 14.499943 9.995163 -6.1091 -1.4531082 2.6701784 2.562 7.766782 2.8812087 3.2210007 -6.6752152 6.4816785 5.001321 -10.370165 0.57915473 6.7094016 1.360784 -8.656221 -3.6292484 3.2802546 -2.0646677 -7.847772 5.7929883 -3.4909067 -0.80882007 9.3547 -0.90888196 1.772835 -0.18509007 -2.3519049 -2.880246 3.8444107 -0.4451714 -0.88681906 3.1142511 3.4585245 -10.820968 1.3648849 2.2876296 3.7910385 0.98220295 0.89967144 -1.9836276 4.526003 3.4384546 -0.53917015 5.6895294 4.442239 0.20932083 5.195429 4.1776075 -2.7074993 4.18485 -1.1882607 -2.582065 4.096434 -9.550944 -7.0327783 -2.621115 -9.243235 -1.8643414 5.536144 -2.0604346 0.99143666 -2.1195598 5.901143 10.20846 1.765549 -2.436021 -2.202327 2.5362809 -4.3174934 -0.44051835 -1.8506448 -2.2836459 0.1124675 -4.851157 -3.4511986 -0.19071096 -2.8257346 -1.9041876 5.0892696 0.8894457 -5.56499 2.6950147 3.9916224 7.306889 3.9681892 0.19235048 -4.651787 0.19619942 3.3950732 -5.6809254 -0.45664066 -6.121385 -0.047076613 -3.333116 -6.075321 1.1104176 -6.215598 0.4327258 -2.1123211 1.8102367 2.7587256 6.095394 0.6534643 -5.4097447 1.3512524 10.238824 12.260313 -5.5223603 0.57276696 4.499665 0.39306098 -3.2023234 -12.70149 -7.8804173 -7.4626775 7.1643467 3.8337326 -3.4814675 6.839219 -1.6705625 6.077726 1.976873 2.6410363 0.7445029 10.947951 -3.208383 3.2920716 -9.732282 2.5207407 2.8826053 3.5183973 4.7900057	Ent-diltiazem is a 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have R configuration. It is a cGMP-activated K+ channel blocker. It has a role as a potassium channel blocker. It is a conjugate base of an ent-diltiazem(1+). It is an enantiomer of a diltiazem.
23666333	0.25087482 -0.4419936 0.16629764 -0.7456462 -2.1345308 -0.80444425 0.3420453 -0.4447634 -1.5381551 1.8275305 0.97908217 -0.8831091 0.6340807 1.1684794 -0.9127022 -3.233269 0.8674207 0.48062208 -3.4734643 1.8173944 -2.054496 -1.7137843 -1.285875 -1.263226 -2.36734 1.2146373 -0.96718234 1.2700903 -0.34113312 -3.7742908 -1.5300198 -1.6561996 0.48708355 4.1954136 2.301166 -0.055077977 0.55704343 3.9805663 0.15407608 2.724734 -1.1733503 -0.7544436 0.114806965 -0.63423944 -3.1708088 0.8612306 0.87709856 -0.95112264 -1.4134645 -0.95963573 3.591899 -0.4691637 2.1532807 2.1403735 1.8635331 1.4172131 1.1162436 -1.0590352 -1.1397507 -1.5929623 1.8023174 -2.3405657 1.1177481 3.3265169 -0.13599175 0.32305512 1.1938448 -0.008814372 1.5390111 -1.6888256 0.0062307715 1.5095011 -4.6973343 -0.5927246 -1.9969107 -0.6699157 -0.5819104 -0.39955512 0.59561455 -0.09653273 -0.011988968 -1.8085576 -1.2113186 2.2121913 0.3379341 -0.5147115 1.0433545 2.3847325 1.5174139 0.45409226 -2.003742 0.2690217 -0.45985305 -0.27382973 -2.0049925 1.4740214 2.3520813 0.08740293 1.4682397 0.34921068 2.3905902 -0.8336031 -0.049473792 -1.0184342 -3.233016 1.209502 1.260097 -0.7158874 0.78460926 4.565873 -2.510072 1.7101113 -3.4850292 -1.4951813 -0.017557293 1.3788668 0.48914462 -0.5415851 -0.22805172 1.3152822 3.4653673 -2.111455 -0.71296155 0.23663224 0.079316944 -4.267686 3.4542885 2.8516293 0.982227 2.9691885 2.2678134 -2.8195455 -1.975477 0.36551172 1.4225606 -0.074227296 1.2527549 -0.24627736 3.468779 -1.322078 -1.0769473 1.994057 1.2559736 1.1286141 3.1106734 -3.3711843 -1.4877445 2.773159 -1.3922434 0.010565408 -0.9451398 -1.4795161 -2.7156827 0.8426798 -1.5541981 -0.4349614 0.84593177 2.2640576 2.921149 -0.05554288 -1.9484752 0.7262124 -1.350755 -0.95362926 0.94676304 -2.0299566 2.583229 3.0197144 -1.714237 1.3691907 2.203127 2.3531623 0.77179116 1.4213407 1.3428957 -1.8138655 4.3157363 1.4687607 -1.2840849 -2.4897146 1.9079634 0.26336873 -0.09549286 0.40420717 1.3613248 0.50363165 -4.0401936 2.6210458 1.4687366 1.723665 4.6416473 2.9823174 -0.98076856 -1.8759779 -0.13975056 -0.28452337 1.1694571 1.2096697 0.8877108 -0.17941779 -2.0846367 1.0675105 1.1024166 2.2881773 -1.0900813 -1.7612033 0.7212896 0.5770852 2.045247 1.5277264 -1.3812637 1.3924855 1.342314 0.13464952 3.2451823 0.57151395 -2.689578 1.265569 0.41340578 1.2893574 0.24910021 -1.2257539 -1.4809291 0.0038357973 -4.5178065 -1.2678683 0.9409015 0.09558928 -0.5832996 -0.026531711 1.6353076 2.7379885 -1.9972036 -1.8577838 2.102762 2.0240846 1.2824798 -0.2573334 -1.2134748 -0.28881365 3.35616 0.096063554 -1.1963009 0.030361725 -0.24307078 -1.735909 1.3407837 0.4488043 -3.1771963 -0.017565385 1.5456688 1.3268079 1.7231193 1.9609892 -0.490202 0.697938 2.2320266 -0.7783005 -0.097561 -2.8960478 1.0951792 -0.9202486 -0.8553703 0.0427889 0.96984434 0.016928017 0.19628142 -0.011744335 2.0052109 -0.99612266 -1.2557209 0.5311463 4.9104195 2.4827216 1.903537 -0.80669117 0.8656509 1.5461091 -1.9720588 -1.456826 -1.2827076 0.14315599 -2.472398 -0.27057132 2.2727518 1.2910129 0.8078301 -0.9142537 -0.34889615 0.5567964 5.784009 0.25019354 2.7699318 -2.1160371 -0.05760424 -3.238304 -1.5207528 3.2933161 3.63692 -0.38494766	Sodium 3-(trimethylsilyl)propionate is an organic sodium salt composed of sodium and 3-(trimethylsilyl)propionate ions in a 1:1 ratio. It is used as internal reference in the NMR spectrum nuclear magnetic resonance for aqueous solvents (e.g. D2O). It contains a 3-(trimethylsilyl)propionate.
23644246	6.073757 11.245955 5.3052926 -13.35852 5.919107 -11.465139 -5.1154003 13.200701 -7.9008875 6.979448 12.875725 -15.195072 2.5647278 -6.928392 -3.9309912 -8.579807 -2.7804332 12.254126 -18.925137 -0.49692136 -12.258951 -6.8626695 -1.2762096 -24.68901 -6.25791 14.300004 -0.22123596 16.836624 -12.782779 -10.672629 1.8416821 -10.084628 -2.8710017 11.263506 14.624742 10.229065 -9.364458 28.89123 -3.6202765 11.939471 -6.7007947 -17.052984 -3.0667815 -7.8138504 -21.276892 -0.9098018 -3.4425902 7.1274467 -1.7489655 13.023011 17.22022 6.117629 11.903979 11.176008 11.540867 -15.900959 3.3127067 -4.090942 -1.902853 -6.60943 -3.7083833 -21.12954 3.8408718 25.50564 11.017269 1.825141 -1.0808269 -4.3995724 10.262938 -1.8004016 -1.2139599 -1.6044455 -11.343201 13.2159 -4.586832 1.751709 -5.29626 12.820656 2.260928 4.8491187 -13.604011 -4.7347894 0.26013547 12.159718 3.3467524 -0.6025506 10.447831 9.067244 24.799177 -11.643848 4.878648 12.901042 11.618976 -2.5040495 -1.277183 -2.6334846 7.311937 -2.7001688 13.326778 13.956961 12.555997 11.251734 -10.389903 -2.106556 -19.040012 8.50361 6.002325 -0.32877833 7.3329387 20.363674 -9.843929 9.200981 -16.189384 -1.1106788 5.4911456 0.20107935 -3.8693166 5.1371155 12.84979 16.46435 24.090029 6.954521 -18.27966 -2.1177409 8.422848 -30.692005 17.541492 21.904922 4.6607356 14.651895 23.012817 -12.647709 -9.019733 11.145339 16.18634 -3.7857754 10.883428 7.3510904 27.913757 1.1604377 -13.308586 1.7177807 -0.4362434 10.143297 24.007076 -29.903965 -8.314297 25.21304 -17.958136 4.5352774 9.361134 2.5609763 -14.84767 3.7726243 -11.230897 9.544761 15.077253 23.674866 31.085392 -2.3239195 -21.340796 3.4464798 -15.021402 -14.5758 15.831897 0.04286082 15.060379 18.531548 -12.84536 15.661824 11.820719 18.840569 -2.41488 0.5567801 -5.460138 -3.6003854 29.776276 10.431325 -22.617914 -26.025988 2.6471193 3.1148505 -9.31222 2.4527967 14.457223 9.122475 -2.5689864 1.7374804 11.010924 16.766464 5.635752 27.95833 -5.0620165 -1.1722022 -3.3742712 2.4183831 2.2143004 13.852415 8.402188 3.800871 -18.275206 -3.009763 8.655757 9.814399 4.623865 -13.499134 1.6999182 1.7475073 0.07554874 5.4024534 -9.642037 -3.3953316 9.49488 -18.064404 -1.6443713 -0.34580895 -14.35566 -1.8042418 21.197598 -5.888346 -7.756835 10.8393755 -11.373558 10.37689 -36.002243 2.5564814 -10.949917 1.1012677 -13.04788 13.851021 0.7734426 6.473187 -12.415068 -10.316713 1.9489646 1.8719835 25.938679 0.43839455 -9.106186 3.260825 0.42352837 -4.4486213 7.2968397 -6.744016 8.270437 4.6537814 4.137425 -5.0245223 -7.035595 14.91557 11.606985 -2.284278 -1.509537 1.8565674 3.375022 -4.3865066 10.209916 -19.363926 -12.219921 -7.555726 4.118728 -11.094995 0.3964979 -10.172538 14.89537 -2.1577575 0.23141742 -12.470833 14.898122 -7.1619177 -10.782447 -5.6055665 5.6665897 1.9052477 5.5991416 23.460258 -8.979804 -13.9713955 13.603851 -6.6503797 -6.8842254 -5.079706 -9.387792 -5.841189 18.168327 6.009711 4.451306 -4.275624 12.654286 8.82121 17.582403 3.8262358 12.773312 -1.9812356 9.273882 -15.600332 8.282203 -0.9882242 9.218451 11.888938	1,2-distearoylphosphatidylethanolaminium is an ammonium ion that is the conjugate acid of 1,2-distearoylphosphatidylethanolamine, arising from protonation of the amino group. It is a conjugate acid of a 1,2-distearoylphosphatidylethanolamine.
7010568	0.31524724 2.7925057 -0.33657032 -5.0791287 -3.3556697 -6.3912835 -2.130912 -0.24348667 -4.766936 0.6039978 4.791646 -8.353204 1.4209884 -0.5119909 -1.9995749 -2.5117955 -1.6682286 -1.9862237 -6.4078946 3.3703656 -6.41716 -4.063909 -0.3828271 -4.5931425 -3.6459632 1.1952071 1.8076752 4.1327314 -2.3240278 -3.8350801 1.8023789 -4.3961377 -2.4654663 5.704793 4.3668528 2.815973 -2.6563125 2.7269237 0.27189666 5.7467804 -1.4557294 -0.8271761 -2.8412118 -2.5902042 -5.525876 -1.8929098 -0.087597586 1.434162 -1.119127 6.260283 4.5705476 2.2758026 -0.71922654 3.798522 2.5734673 0.26962495 3.2736363 1.4785935 -1.3915722 -3.2292557 -1.7092518 -6.0775423 4.620297 7.2373857 -2.2925339 2.279113 5.5273337 3.263391 -0.5923309 0.39239895 -1.1146492 4.011191 -6.101921 -2.394889 -1.5861427 -0.36511362 -3.2041574 1.6825188 0.52332604 4.858226 -4.4772644 -0.12183078 -2.2853787 6.239727 3.698219 -3.584202 0.1663748 1.5418785 7.1658783 -0.69815326 -0.48675925 -0.3819331 -1.807312 1.9094886 -0.60322917 5.052848 0.12777632 2.7624156 -2.9503329 1.0550056 2.5284033 -0.0035743415 -2.1692908 -2.0279381 -0.43253165 -2.4869556 -2.453711 1.3341703 -2.6550238 3.7458756 -2.7993035 -5.3762074 -6.3143687 0.18953061 1.2321651 -0.43808538 1.7347021 5.6584687 2.8355484 4.2259727 2.2322755 0.2895524 -3.3596165 0.5746344 3.0873392 -4.5819325 7.473244 7.2215757 -0.3262035 0.28424487 8.40851 0.23615976 -5.3308277 4.432933 4.294208 -1.5916815 -1.2917141 1.0085361 8.930573 -1.1086268 -2.5236568 -2.2180257 -1.6970956 2.7678452 5.6931696 -8.24897 -1.4493948 2.3176653 -2.348646 0.04810056 -1.6496665 -0.8428985 -6.366238 2.81576 0.86995184 -1.3110682 3.7085094 3.3379242 4.8109426 -2.8597813 -4.987942 0.38381115 -1.8774748 -5.462961 1.562184 -3.2285075 7.3352466 3.7545981 -3.5962346 0.16306622 -2.2076058 6.781657 0.48874673 2.563605 -2.9730914 -2.3902807 8.171932 7.921511 -7.243509 -10.245581 3.3754687 -0.50628626 -3.7271433 2.7214963 5.541665 1.4391067 -2.6348565 1.852803 3.7160306 5.3951535 3.6924925 4.8931003 1.3569149 -3.812272 1.0862186 -0.8396659 3.5692174 2.356839 1.0294093 -1.4164386 -1.2129555 -0.60537964 2.227176 3.5009634 -1.2320772 -1.4100397 3.4881203 1.6408573 3.27427 2.5193415 1.9616239 -1.3191644 1.4612796 0.81269956 1.9453456 3.6192193 -4.335953 -0.6763694 2.467234 0.22705384 -0.92001027 0.23425834 -3.3779728 2.642611 -8.899294 1.4551673 -2.709463 1.8320134 -5.066401 4.0664797 1.546078 3.2982726 -4.430918 -3.7286825 4.6022897 1.9427587 3.4240332 -0.885209 -1.4527576 -0.40251976 -0.6726674 2.4803553 2.9235013 -0.5458045 1.3002557 -2.1668096 -1.4221189 -2.2534232 -4.350722 0.21517694 4.0180645 1.767712 -1.5570644 2.257629 -1.4537749 -0.27624726 2.5653088 0.22708595 0.9681882 1.0851631 1.1560118 -2.4729016 -1.9692074 0.16792691 2.1161878 2.4256685 2.663561 1.6859217 4.7720394 -2.4309785 0.052263826 -3.0081089 -0.1852149 0.27838376 4.474052 -1.6237876 0.19537273 0.5801381 0.54768205 -1.8685284 -3.4543614 1.3412073 0.019535422 4.4302554 6.1017184 1.1918622 0.5150939 1.1759888 1.8484001 -1.108908 7.4452906 -0.8777606 3.7609985 -5.962664 -2.917826 -6.591495 -1.6478425 -0.01072599 0.67657757 2.432485	Ile-Ile is a dipeptide formed from two L-isoleucine residues. It has a role as a Mycoplasma genitalium metabolite and a human metabolite. It derives from a L-isoleucine.
3042	8.163632 3.978616 0.20702928 -2.5844116 -2.129837 1.6028599 -4.511736 1.4511974 -5.418081 6.653587 6.203424 -4.778752 0.030061811 3.2602897 -1.8005373 -0.2541027 8.244823 0.07785322 -2.708165 3.9185123 -3.7381127 -1.2171159 -7.806842 -3.1917524 -4.9623938 3.3048232 0.9699059 9.358931 -0.5097954 -5.124483 3.114846 1.1077582 -4.025042 5.546176 9.252635 -2.6694589 -1.4490155 6.790512 0.13215072 0.7851108 -5.974538 0.15105727 7.123011 -1.9920433 -0.20958692 1.1282254 0.84142554 -2.0565803 -5.2421484 3.2888322 6.606115 -2.4239764 -0.6895753 1.2024379 0.35839415 4.008603 2.2858565 3.9194412 -2.810168 -0.2093963 4.0296106 -6.125203 -1.4074225 10.0512705 1.2212083 1.9071953 -0.5096824 0.19273156 2.8162374 -0.9857282 -2.9015427 -0.98880756 -2.7871532 -0.07465104 1.5064154 -2.3098414 0.9437468 10.5977545 4.099884 3.8320956 -5.853297 -2.536105 -1.6330692 8.047223 4.782485 -5.4310455 2.6120071 -1.2540368 13.636535 -3.5964358 3.2647934 0.7115686 -4.089532 3.741827 -3.472004 6.4970713 -2.7562544 -2.5242755 -0.16551268 3.0417066 0.9869659 -7.083195 -5.6172957 0.7584865 -0.3543458 3.9498255 -3.1974645 -5.4720397 -4.664246 8.432278 -4.8765326 2.919866 -0.3586119 0.11927777 6.810788 -3.041659 -0.583594 2.1114833 4.0210423 7.2816987 1.8982779 2.9477952 -5.1020193 -2.7209759 6.548822 -10.073348 8.826935 2.8566055 2.0701892 8.330633 5.9895473 0.377387 -12.166205 9.035084 8.723266 3.1543927 4.3962636 1.4913267 7.6560416 4.339027 -3.634995 1.4547417 0.98800707 3.926179 0.5774849 -5.0872865 -5.0455246 8.219164 -0.17132707 3.484905 -4.137626 1.194397 -3.7443047 2.6148174 0.2304275 -1.9794525 3.5922794 3.363615 7.544258 -2.5301669 -5.956106 -1.0811577 -9.925453 -3.8637512 -3.9043283 -2.8832657 8.326377 6.3288803 -3.2709892 0.6122288 -0.15407068 2.9931736 2.6745787 0.5881118 -2.5066562 -1.1753261 1.8640417 6.0777483 -8.076777 -1.4863052 0.842796 2.9376426 -7.0332446 2.6486247 4.9746704 -0.03329365 0.10260364 1.6031528 -2.3453078 2.4584248 5.6063285 6.248223 4.575344 -2.2880132 -0.764161 0.9998336 3.2259579 0.053271312 1.8379531 4.155661 2.9235907 0.5114115 1.895454 5.886105 4.0426493 2.2095318 2.8111744 2.022899 -2.7444856 7.9943647 -1.3191707 -2.3262856 0.38698354 -3.030188 5.7629423 1.4281301 -1.4808317 -7.2650557 0.5821922 3.4034336 3.2738068 -2.05747 -3.780425 -1.7697444 -3.3190813 -4.2688684 -2.6052346 -0.23984963 -0.016470179 3.538607 -3.5613706 -2.042535 1.8312421 -1.5806671 2.216618 6.417693 1.217494 0.25246495 -0.4890361 -4.5718 -2.7332091 -1.5221295 -2.8046803 1.2101561 -6.2245755 -1.7554058 3.7964418 2.42142 -4.628189 -0.078426644 4.3494797 0.54247415 4.748854 1.1709801 -0.78124 3.502902 2.90019 -5.4711657 0.0142001435 -4.5641975 -4.2547956 2.5736053 -3.903944 -1.2356961 -0.78860426 -1.9363308 0.25123072 -3.7723877 7.477428 3.544704 -0.6764175 -0.95825934 1.0940453 5.0015736 7.6996803 -2.4627998 -6.457509 -4.0164876 -1.6978997 -6.3200784 -7.382369 -5.7243648 -4.2185817 -0.06554037 1.7979103 -3.7347171 -1.4082808 -5.638217 4.420781 3.052734 3.250716 1.4193478 6.3537674 1.8419495 1.0217699 -8.843078 1.8441972 -0.58881795 -0.31891295 6.511319	Dicyclomine is the ester resulting from the formal condensation of 1-cyclohexylcyclohexanecarboxylic acid with 2-(diethylamino)ethanol. An anticholinergic, it is used as the hydrochloride to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as a muscarinic antagonist, an antispasmodic drug and a parasympatholytic. It is a tertiary amine and a carboxylic ester. It derives from a 2-diethylaminoethanol and a 1,1'-bi(cyclohexyl)-1-carboxylic acid.
24848181	0.7023649 6.0216556 -2.2007916 -4.383362 3.0495958 -3.269754 -7.0263267 4.24603 -4.3779907 4.2520695 6.5852647 -6.6739335 0.9171296 8.468994 3.4554005 -5.68361 4.1581116 0.8878592 -10.091148 4.677568 -5.358838 -4.323704 -3.358089 -7.4947486 0.63015234 1.1984221 -0.039805412 7.3435783 -3.2744384 -5.8307853 0.009755969 -3.231319 1.2362921 4.515864 3.5335631 5.444572 0.47317582 6.9810576 -1.9059597 0.49011794 -3.3456087 -2.0448446 1.618523 -4.193737 -2.996361 -0.115874305 8.000163 -3.3071775 -0.4638885 4.1826606 6.4991364 -0.8897472 5.7068195 4.584398 -2.0305343 -3.1116796 -1.050682 -4.8817167 -5.8544307 -1.995825 0.29426858 -1.0908277 0.54539526 4.357994 -0.36590356 2.9419198 -1.0546288 0.90381664 -3.1409729 3.3301368 -0.68947625 -0.8375639 -3.5188568 0.0816803 -1.7036272 -1.5707413 -2.9269717 6.8637276 8.284911 7.3574944 0.76219946 -3.2533069 0.73334754 2.8768194 -1.740396 -0.4074102 2.3057694 -0.8863578 9.705304 -3.343341 -2.701847 -2.3815587 0.27237007 -0.078783944 0.00743673 2.2453203 0.4901631 0.8187953 -2.8177104 2.8573842 -0.9062777 -4.5109415 -7.1107306 -0.4581093 0.94382757 1.9200351 2.9150558 -3.9343898 1.3713031 3.5976992 -5.1719866 -2.817472 -7.0697927 -3.9459004 6.4862437 -3.1128287 3.6617863 2.859398 0.07098293 9.257779 5.716257 -1.9164988 -5.7503486 0.6673964 8.157232 -9.472707 8.455324 3.7890286 0.056074597 5.7555156 9.093785 -1.8928277 -8.625335 5.334053 8.812872 2.6145208 0.18215862 -3.7303905 4.114211 7.137721 -4.899638 -0.7072536 -0.99905604 3.7472022 8.148878 -5.895548 -1.9845623 5.298076 -8.461695 1.9359388 8.440698 -4.322965 -12.050659 1.9225826 -4.503931 -2.2784731 5.558027 1.8651433 3.9962087 -7.804033 -3.5579534 -0.5214099 -8.905076 -4.6784515 8.967686 -2.716743 9.18367 6.771771 -4.405898 -1.6973295 0.83303434 2.212843 7.0098233 -0.3842647 1.2879512 -2.9158905 6.3240123 2.493279 -8.042243 -2.244299 6.301849 0.40465462 -4.099242 -2.9452295 3.4457161 -1.4688694 -5.013409 4.9638147 -0.59239924 0.3942573 6.97712 0.9134538 -2.6409836 1.9142437 -4.0219245 -2.0082762 1.2139663 -0.044720214 -1.0125113 0.08391845 1.277021 -11.4810705 2.629868 4.30103 -0.050849125 1.0629869 0.39438426 -1.8936594 5.325049 2.7527025 -3.5979812 7.3038225 4.9689784 0.45259282 4.0413184 2.2968726 -3.4255106 2.682642 -2.145913 -3.6015522 2.0327084 -6.177946 -6.580499 -1.336912 -9.127247 -0.9137113 6.650528 -3.6443777 3.2297673 -4.3844647 2.2749157 6.550583 1.655759 -3.5478354 -1.4501976 0.4661001 0.450063 -0.85733944 1.511787 1.3098954 2.138957 -6.294368 -1.3028002 -0.9095679 0.23954223 -0.84384906 5.732325 0.9955983 -4.3661256 4.343012 4.5250316 5.8880644 5.424572 -1.2397591 -4.5740585 -3.1414568 6.3393517 -5.204195 1.183969 -9.199606 1.4080441 -4.5060253 -7.477537 1.9595183 -3.1010525 0.18411839 -0.28874242 1.3802321 4.949402 5.250087 4.049006 -3.39906 3.5338216 8.571583 10.509225 -4.1408362 3.1933248 4.3406525 1.1213615 -3.0003679 -7.736929 -7.44749 -6.1064515 6.308601 6.024062 -2.3172112 5.289894 0.25872767 5.570538 0.039004788 3.2680454 2.195721 7.828561 -3.520919 3.8192573 -7.111425 2.459865 4.143104 1.3562201 3.8727167	Hycanthone(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of lycanthone. It is a conjugate acid of a hycanthone.
70679007	-0.07699786 13.373687 -3.8874588 -9.653223 3.0412617 -11.069594 -14.459637 9.883339 -10.975646 9.678769 12.925508 -15.5742855 3.5430398 5.350108 3.2210748 -8.201096 4.421855 3.58505 -18.670471 6.40327 -9.406144 -2.2416325 -1.2810701 -15.034999 -2.6484146 1.9792205 -0.8266479 13.462539 -7.304952 -14.826096 -0.5348378 -4.297558 1.8207202 10.857621 3.409647 8.065232 1.3548529 12.056248 1.9974045 4.590015 -6.0676565 3.5894024 -1.2565576 -7.1956625 -10.003119 -3.2335756 10.024594 -4.7385125 -3.4066317 7.961503 13.911679 0.4924628 7.518491 7.847725 1.7145294 -6.1401005 -1.7172906 -10.160575 -9.765588 -2.3723147 0.02204293 -6.266205 2.0807698 8.720313 -2.216721 4.4581804 0.37792608 -0.32305145 -0.0250583 5.5628834 0.4666977 1.9190147 -10.957315 4.7589645 -6.999247 0.17940712 -8.333836 8.603019 9.993993 12.370784 -1.998711 -7.2970695 -0.80421245 6.120174 -1.5189472 -1.8197358 3.7518597 2.8583176 16.380613 -5.79053 -3.690094 -4.1020684 0.80653465 3.7791407 1.1347972 2.4126282 3.1601179 -4.6028237 -3.1320581 3.5707734 -2.4429197 -3.241991 -9.83934 -3.3370516 -1.8008088 1.4562601 4.5335655 -7.700872 -0.96360564 11.933263 -7.0723257 -3.3012722 -14.332903 -5.503746 10.85144 -4.9608274 7.1950727 8.689626 2.532104 12.922631 8.21958 -4.702247 -9.663364 -2.6393092 13.399365 -14.824926 17.218166 14.610743 3.4092557 9.4387245 16.746332 -2.4435313 -15.2812395 10.7353 13.082372 3.738666 -3.5779076 -4.845019 11.400776 8.707038 -6.4201727 -1.5031276 -1.9268482 6.5960765 17.576183 -16.619001 -5.661643 10.726384 -14.714233 4.834943 15.289817 -5.5820317 -18.608885 3.2549088 -5.0971646 -1.6537069 9.849205 6.308414 12.117055 -12.769058 -10.790517 -2.9618871 -12.91961 -7.805612 11.921511 -8.601675 20.974142 12.798235 -10.026867 -0.2945832 2.9278586 0.10477077 11.263861 2.109707 4.9215055 -6.5239162 13.468256 5.104231 -14.686876 -7.6990066 13.241534 -1.5017298 -8.70686 -0.982743 10.549253 2.6753716 -10.829531 8.001973 -1.8960443 3.6285932 16.677254 2.903012 -3.054321 -2.879522 -7.4635057 -4.3194833 4.015749 3.0897725 1.6959021 -0.23757963 -2.4378262 -16.075962 1.321052 7.898526 0.6913237 0.92876697 3.963375 -0.30429602 11.323573 7.9394627 -6.081627 12.145005 10.661269 1.2441646 8.936358 6.5610943 -7.1384535 4.5797925 2.4970825 -3.330954 3.1044426 -12.797065 -15.753659 -1.7161973 -21.323301 5.66691 8.71283 -6.3539515 -0.52462083 -2.6720426 2.107743 13.691041 -3.5290735 -9.463499 -1.853558 7.501858 4.6145873 -0.23156314 1.3946092 0.13170975 3.2897067 -7.8148293 -3.8778741 -0.93576247 -1.5192242 -4.917823 10.625416 1.1988344 -8.03081 7.5067496 8.89638 7.133864 8.969163 -0.9614246 -8.0578 0.008013621 8.443806 -9.0372 -1.0330122 -13.353092 2.0773506 -7.6068015 -9.325281 2.4083514 -4.049792 1.5144087 -4.8034577 2.0268579 5.1341615 5.7127833 -0.75694656 -3.5503652 8.69986 12.557299 18.352766 -4.344694 2.0963593 2.5178304 3.2353835 -0.79352266 -11.732679 -10.6122675 -5.7487774 7.1536984 8.673115 0.03796269 10.483762 -5.0989876 5.367481 -2.3436637 9.186853 3.337796 12.347333 -6.490372 7.2025933 -11.198191 4.747703 5.0406294 3.6265733 8.803607	Dabigatran etexilate(1+) is an organic cation that is the conjugate acid of dabigatran etexilate. It is a conjugate acid of a dabigatran etexilate.
440186	-2.1435673 6.006192 1.0340142 -1.5586007 0.45445973 -12.770389 -1.6845777 1.9172493 3.9740925 2.1768107 1.3246094 -5.2769494 -4.020794 5.79486 3.9326434 -1.4282165 3.3091447 -3.183366 -14.094809 7.1662416 -4.4078436 -7.6828704 -4.426915 -6.374891 -3.2840164 0.4892087 0.11226398 4.961582 -0.6692427 -4.483919 0.47413325 -0.82885474 3.5081723 5.412426 7.045578 2.7151601 -0.940439 5.0752816 1.3876241 0.79305226 -6.50955 3.6070564 -0.24630885 -1.7572377 -1.5799781 -0.7496984 2.7685473 1.7708623 -1.3192735 10.158291 6.1407104 -0.79923916 4.8473606 1.5710495 5.796518 -0.4504765 -3.4979286 0.85187024 -2.5983481 -0.6970237 1.1541448 -3.6959462 -0.66716605 2.2676656 -3.5848403 1.186504 1.2104372 1.3996677 -1.4728658 -2.0775442 1.255248 3.1695795 -3.9155467 2.634224 -0.9636111 -4.040284 -9.185974 6.7837305 1.5360887 3.422911 -1.8603344 -5.6932516 -1.5163828 0.5155569 1.5234642 -1.7179925 3.5597448 0.809904 5.283084 -2.4919245 -0.9186771 -3.3973677 -0.31379303 2.2098346 0.86479664 -2.3757167 4.1456456 0.62867695 -3.4992523 -1.7903308 2.2706006 -1.8883336 -8.074807 -1.1887914 5.749359 2.4576197 -0.6432329 -1.0864853 1.1509902 2.4158914 -3.1965775 0.6811983 0.32367727 -2.5977209 8.884212 -5.7460556 0.31416923 3.1257398 4.9060383 5.425137 4.440302 0.7091825 -7.133422 -2.6067312 5.1470714 -9.794714 8.216047 5.89027 -5.8336782 3.5624607 1.5606128 3.1835363 -7.98704 6.625351 11.58813 4.200921 1.2545669 -3.4329517 7.6365643 7.743374 -4.5153594 0.06378159 1.6807854 2.8783364 14.047118 -6.2697597 -4.397375 7.1806192 -7.4311786 2.760055 8.18168 -1.2247779 -8.619679 2.0376425 -0.51286256 3.201641 9.81223 3.7684 8.819048 -5.063737 -8.00113 -0.11710411 -4.0387254 -1.5981668 5.1018205 -2.8124654 16.688251 4.542271 -6.0051103 -1.4273897 3.601875 3.6938925 6.3496804 -1.8011203 0.026147082 -0.38329992 7.42826 5.2320147 -3.4281466 -0.07985252 -1.2856023 0.11266878 -7.7675586 -0.42838818 2.1097386 -1.4955506 -1.4399831 -3.1255941 0.024365379 -0.6031059 6.603444 0.8036536 1.2174808 2.4960644 -3.0598972 2.2952986 3.0089872 0.67228127 0.39657775 -0.22615966 -0.36144307 -4.335586 2.5993323 7.1440253 2.2886078 0.10557436 -0.6084186 -0.6081315 3.0177894 5.256437 0.037980095 2.0553074 -2.766557 -1.4633164 0.9328486 3.8709083 -2.8206017 1.0815907 3.4500024 -5.0327597 0.07044542 -3.6360283 -4.3615127 3.131933 -4.5764523 -3.7435625 -1.656554 1.3404496 2.8128133 0.23917794 1.3081089 5.434275 1.3120999 -0.5629538 -2.7961586 -0.09649712 3.825418 -0.028347874 -5.741558 -2.8518355 -1.748534 -3.0320616 -2.0917528 0.13103689 2.7573023 -1.2684889 2.4717448 -2.4787576 -3.2260492 0.30732808 2.9287286 4.1743426 -1.5235225 1.74526 1.1179681 4.0892105 1.8508887 -8.073617 -2.425241 -1.2851628 -4.5956397 -3.9069154 -0.96503806 1.18017 -2.7765229 -2.6528018 2.7768326 1.9050469 3.7190814 0.46249783 1.1646155 0.21674383 0.81322914 4.684396 10.900399 4.8166547 0.72531235 -0.8928028 2.4737055 2.4690278 -2.566698 -4.607944 -0.63669634 2.2877586 5.2063427 -5.3282704 -0.6287661 -2.5246058 7.092269 1.5964897 2.8180265 -1.7499696 10.670758 -1.6754392 2.4500551 -7.9197164 0.52452034 -2.1007655 4.9206247 4.6235113	4-(beta-D-glucosyloxy)benzoic acid is a beta-D-glucoside of 4-hydroxybenzoic acid. It is a member of benzoic acids and a beta-D-glucoside. It derives from a benzoic acid. It is a conjugate acid of a 4-(beta-D-glucosyloxy)benzoate.
440194	-0.49327713 7.0547767 0.96785504 0.17762989 0.27675083 -12.064395 2.4054508 0.6081551 6.353056 2.383934 0.086343125 -3.7508519 -5.555142 6.1034184 1.9188955 0.47533214 3.7059438 -3.6793742 -13.71497 7.25936 -4.349951 -8.839569 -6.091303 -1.9334211 -6.3363047 2.0828044 1.3119738 2.981845 1.3760353 -2.3336542 0.10026949 0.65091157 2.4266264 5.040326 10.207889 0.49996588 -0.6242646 4.574905 0.79090613 -0.1850863 -6.889703 1.6048052 -2.4675643 -0.89289236 -4.065685 1.3192763 0.6829441 2.656396 -1.3090051 9.349681 5.2921324 -0.9492571 5.0508423 0.23471132 8.820868 0.07739459 -2.2083488 4.5408797 -3.0416956 -2.4146082 3.4569361 -4.8478765 2.591485 4.8179564 -3.5608187 0.8555338 1.0234436 2.640348 -0.76280385 -3.6789277 0.59923404 3.3948605 -6.371758 2.724909 1.2994123 -2.0944836 -8.438909 6.086436 -0.17277609 1.1377751 -2.9195218 -5.139094 -2.6530833 1.1101286 0.5693133 -0.66710436 6.4492073 0.92788315 4.2994156 -1.9180857 -0.72417516 -2.0174751 0.24281402 0.78554773 -0.7948984 -1.0487543 6.726478 1.1523235 1.2452079 -2.119744 5.728456 1.1212698 -7.989928 -1.1367093 4.7348523 0.20036009 -0.03299524 2.3102536 2.305863 2.160021 -5.3743005 1.5565888 2.326559 -0.5414634 7.231847 -4.994844 -1.4053795 2.3934724 5.279476 3.746213 5.137223 0.9624722 -9.150616 -1.2254524 1.5616155 -7.8587384 7.8238106 5.16996 -7.106782 5.302563 0.45463875 3.4186547 -6.0473943 6.5988045 12.712343 1.4940177 5.182174 -2.8401706 8.464053 6.9968953 -2.7264383 0.9191911 1.7056835 1.6222746 11.444474 -3.7199256 -4.564454 8.24111 -7.0442934 2.0165267 7.069938 1.7573192 -7.3381834 1.3370087 -0.32987493 3.635211 11.229384 5.145018 9.816202 -3.6853297 -7.940411 1.9215572 -5.663237 0.12669061 2.0532749 -2.4323237 15.243965 2.5312023 -5.6390915 -1.292627 5.1840334 6.995443 4.9218006 -1.1622801 -0.6619818 0.8839934 6.25257 5.136771 0.06632083 1.4111707 -5.558266 -0.0034793373 -5.32943 -0.3094963 1.7039862 -2.3800306 3.7737598 -4.672613 0.59916186 -1.706271 4.1560655 4.147542 2.9992282 1.2213694 -0.11483623 4.8828425 2.145467 0.8276048 -1.5937636 -0.2950538 -0.21309656 -1.1123341 4.6237006 5.6835866 3.2824445 1.5367031 -1.0382878 1.2673368 2.5593512 6.213726 2.4295475 0.39154506 -4.1078353 -0.27726167 -2.0257518 3.1966836 -1.9568993 2.266306 4.4438076 -3.3775432 -2.4865978 -2.9854543 0.18447536 5.3254576 -0.843294 -6.823336 -4.512632 1.2879068 2.3179927 -0.043076634 1.2257701 1.8283575 0.19821686 2.8797512 -2.6794484 -0.46070397 6.0763683 -1.1709156 -5.036341 -2.8205023 -2.613374 -0.7595199 -1.5727288 -0.16231397 5.8534203 0.50555545 -1.7467891 -3.3739862 0.2526638 -2.362519 1.8176904 1.0668786 -3.2989602 4.015732 3.9675062 5.1944814 -0.94958925 -8.040011 -2.8682418 3.5253868 -4.355367 -2.1025476 1.178335 0.5329572 1.8111221 -1.3903648 4.7963004 0.48222357 3.2722611 -1.3757149 0.011141693 1.9425995 0.8623867 -2.1829226 7.844935 8.111498 -1.5093163 -5.868942 2.776094 2.4819472 2.8014553 -3.3431904 -0.8598414 -0.9639691 4.4270954 -5.5624433 -1.5705917 -3.395379 4.050469 1.0567648 0.7580007 -4.8886223 8.239683 -1.1803606 0.56589115 -6.848395 -1.7318425 -1.0911134 5.520874 2.1690261	1D-myo-inositol 3-phosphate is a myo-inositol monophosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 3-phosphate(2-).
131801261	2.1510844 3.4967415 2.749569 -4.2312574 -0.6353254 -5.8169026 0.139564 4.594252 -1.007057 2.889989 5.0806446 -3.9372158 -0.8836695 -2.8176572 -2.219916 -4.033572 -2.6182232 0.3851098 -3.2854617 2.1255808 -6.9417763 -5.881801 -5.3959618 -3.997375 -2.007527 3.1448202 2.112482 1.0262905 -2.2961109 -4.6033015 -2.0942822 -4.7590423 0.54086256 3.3071342 3.4128282 2.2359087 0.2329596 3.566715 0.4234575 5.522636 -3.5779388 -2.9347131 -0.8889006 -0.7728945 -4.216387 3.0895052 1.1940385 0.3698396 -4.0875545 0.9115425 7.123298 -0.8489568 3.3973188 2.6028738 4.238106 -1.251406 1.9818068 -1.4340727 -2.9281046 -0.5731655 1.5084646 -1.7998058 2.1908438 1.5608459 -1.1280528 2.862991 2.4814007 0.13498421 1.9064173 -0.84701204 1.0947566 2.9381738 -5.0306325 -0.42744738 -3.238768 -0.764856 -3.9840958 -1.2575948 -0.1677776 2.8169441 -3.1702962 -4.94403 -2.0395913 0.4385597 1.4297626 -2.3116422 2.5926385 4.787864 1.0520089 2.4951684 -0.7033149 1.8825679 -0.6176263 1.215696 -4.101509 1.8235408 3.5811799 -1.0574557 -0.7795872 0.08160688 3.0815055 2.3028853 -3.399338 -2.4463773 -2.6649668 -2.2211003 -0.6295236 -2.190722 1.2958487 3.7467415 -4.0972357 -2.4723291 -2.3451443 1.9042919 4.1055207 0.7543479 1.1099555 -1.6022855 2.8440983 1.8763155 5.2492957 -1.6360259 -6.1676135 -0.8945861 0.5271904 -3.7565446 5.7592363 6.255264 0.62537277 1.7242612 4.6413684 0.24548346 -3.4964845 2.923945 2.918334 0.15405248 2.919304 -1.3002613 7.687051 -0.58609724 0.5508402 -0.38300037 1.4253626 5.2853594 5.4845495 -5.075343 1.2911441 5.133458 -1.8532083 0.9693737 1.6091 1.9201286 -5.5320144 -2.366332 1.3008648 0.91493607 4.975162 3.2467017 3.6016684 0.0045674294 -4.638527 2.4833462 -2.742498 -3.6206708 2.0585544 -6.1708794 4.164929 1.8102155 -5.9490356 1.9237143 0.9867845 3.7124617 1.0379009 -1.1862073 0.23409706 -2.5978212 6.5726395 3.4050682 0.5076258 -6.054047 2.8056376 0.9986234 -3.1940184 0.4494048 1.2154902 -0.40239525 -1.9453094 0.81371164 2.2444873 2.9696333 4.3842125 7.444433 0.27117833 -1.5207205 -5.765091 0.72375596 1.6129165 1.4948374 -0.6075118 -1.0594337 -6.398096 -1.2667947 2.9020066 4.8002934 0.23298693 -0.34586924 2.056216 2.118791 3.8238127 4.409989 -1.0010865 -0.52271956 -0.8347103 -0.36930537 0.512691 -0.30566838 -3.6185598 -0.23879035 3.9203732 1.2712507 -0.47032344 1.976074 -2.7776783 2.0522323 -5.1161504 -1.8648632 -0.33445752 -0.19061187 -4.005531 1.8967328 -1.7426277 3.2776406 -3.731019 -1.3358048 2.9599736 -0.35439217 4.268492 -2.3374047 0.530482 0.6208286 3.5933614 0.5199226 -1.1355704 -2.8282394 3.1418254 -2.2759054 -0.9235127 2.1375334 -1.7921422 1.64347 3.9812758 1.1801498 0.51892465 2.1353593 -1.001583 0.7540783 2.9332342 -4.522623 1.6808156 -0.84146374 1.7023913 -2.4552364 1.5392967 -0.72695965 2.763347 0.63501763 1.2068357 0.8762308 5.103515 -2.2216077 -1.3825893 2.3811522 4.7035155 1.4733603 4.884757 0.5529568 1.8691269 -2.2519686 -2.0406709 -0.23031455 -0.37090448 -1.735843 -3.3079586 -1.5880754 4.63713 -1.4541304 0.4447452 -0.4837491 1.75935 -0.41636127 7.984447 0.97309923 2.0010514 -3.1971226 -0.21284918 -3.7283804 -1.4961333 1.9119229 4.5353026 2.1493754	N(5)-phospho-L-glutamine(1-) is an organic phosphoramidate anion obtained by deprotonation of the phosphoramidate and carboxy groups as well as protonation of the amino group of N(5)-phospho-L-glutamine; major species at pH 7.3. It is an organic phosphoramidate anion and an alpha-amino-acid anion.
70678529	6.7758527 22.619127 -12.0876665 -18.531933 -1.654093 -20.461458 -18.563025 17.933512 1.4701023 19.776737 19.508432 -41.01427 -3.1057584 18.635363 3.9332635 -23.97959 20.341991 -7.6720185 -46.70239 6.7632356 -8.948127 -28.421896 -19.541084 -11.985627 -15.279013 19.717117 2.396139 30.75325 -10.317797 -33.56907 -0.6084368 -3.9029377 1.0845926 27.092318 22.181664 4.9006076 -14.205649 23.234785 2.2744944 8.998172 -16.474415 2.4490368 5.051902 -26.08037 -28.094454 -2.8107052 -0.64626396 2.7489471 -4.9804277 18.727686 15.262919 -12.610798 15.257217 16.837122 15.50017 9.962879 5.95595 -5.0140963 -13.345621 -10.532073 19.168798 -14.797421 -0.89810413 16.478249 -16.823551 -6.4261985 14.830048 25.154171 -0.3627475 -2.5537145 2.793008 10.204791 -38.78291 -5.5336027 -0.79851294 -6.616818 -11.258286 13.219521 16.739918 30.108381 -4.301183 -17.098095 -10.947474 23.551754 9.750995 1.6112931 12.101558 8.063137 17.016445 -16.318758 -14.05811 6.3065042 4.1987963 -1.2720965 -6.785163 10.814044 10.7903385 2.625283 -10.152891 -0.45200634 9.417816 -24.926973 -25.661543 -2.9505358 8.929783 0.40220875 8.815494 -19.121151 -1.224024 27.713697 -13.709931 8.525885 -19.697662 -9.108476 24.567827 -6.577235 13.617246 -6.539781 10.078782 27.906704 19.848969 -5.3796043 -20.98355 -1.5313677 11.790246 -36.844944 37.73331 13.271297 -1.1746261 24.859339 22.339558 -9.211234 -22.640995 15.503832 36.50692 7.5259733 7.8593264 13.615463 47.647964 29.546284 -13.833641 -13.8214855 -4.6491284 15.225265 25.851915 -31.72036 -16.95139 28.159065 -31.090275 3.5246983 8.822708 2.58501 -44.967407 -1.9979028 -5.289218 -0.9117465 32.46017 30.495262 31.665716 -26.36927 -22.888514 3.7796884 -18.818275 -20.1105 6.6799793 -14.145442 36.38962 20.666746 -19.100933 -1.0257672 -3.1251256 10.388988 14.177408 -0.77555484 2.1213272 -17.395737 18.298922 24.537163 -5.8103933 -6.7228923 5.398472 -0.7135864 -18.838186 -12.177112 20.194103 -4.914538 -25.763077 16.054604 11.24622 10.5080385 38.929096 22.762114 -0.7239968 -9.699595 -8.860195 4.814214 12.909366 0.026852816 9.7288685 -0.7691386 -12.375073 -12.526302 7.620638 26.861296 -9.882082 -3.6378198 11.504136 -2.8699572 14.592958 19.2379 1.9212207 21.404678 3.9533014 -9.682613 16.567183 6.2338877 -7.4257975 4.8605895 12.158841 4.6341596 12.603207 -20.259985 -22.758532 10.048871 -34.012062 -8.867209 3.9892628 -12.637795 -4.250292 -1.7478495 2.477139 16.744799 -13.43872 -28.612415 6.8097587 15.163913 34.673172 -7.690543 3.2797775 -16.08771 9.065956 7.589139 -18.370476 3.1307554 -6.767558 -18.282606 7.9620433 9.905944 -2.402596 -1.661593 24.3257 8.854924 -13.638927 8.179481 2.6052473 25.20437 20.175417 -17.594706 -1.345426 -24.459686 -3.5334105 -24.291058 -10.255941 11.882429 1.192905 6.434347 6.6194563 5.9401965 9.648698 -10.092589 -13.164748 12.414477 16.82761 15.795761 20.732096 0.46607462 3.019832 4.298489 -4.213332 -10.736243 -11.162239 -11.433807 -3.2204473 -5.4252143 14.880367 -13.529797 -10.32507 0.6880888 22.567326 -14.633511 21.97445 -5.543518 30.759314 -1.2294003 -2.7369466 -35.323013 12.320721 10.83498 9.806016 24.941301	Aquacob(III)alamin is an alkylcob(III)alamin and a member of cob(III)alamins. It has a role as a human metabolite. It is a conjugate acid of a hydroxocobalamin.
11039	-0.5483384 0.7182449 -0.3123921 -1.9029449 -2.2313988 -2.3078632 -0.51922053 -1.3175585 -0.3779385 0.08595176 1.9787557 -2.3660054 0.52707213 1.7064481 -0.12201975 -0.36862788 0.40466833 -1.1975986 -2.80483 1.8550537 -1.1936011 -0.90735924 0.014377892 -1.2110382 -1.8831593 -1.8715394 -0.07878381 2.9710543 -0.305705 -1.4776798 1.0015323 -1.2496414 -1.3457952 2.4801557 2.2921236 1.211433 -1.1350482 0.8519857 0.23269191 1.0342884 0.32434076 1.165555 -0.4572816 -1.5605755 -0.9128703 -2.0220792 0.61502093 -0.22370595 0.9574779 2.0680544 2.3358579 -0.45554346 0.13144925 0.92968434 0.8123084 0.4320449 1.1124414 -0.62409335 -0.6774741 -1.0762873 -1.2087067 -2.0115032 0.2678134 3.3529284 -1.4731321 0.5042193 1.6261239 1.3681978 0.8027287 0.3468231 -0.82709825 2.0148783 -2.4726865 -0.42050958 -1.0188341 -0.97981656 -2.8222258 2.1588304 0.19570476 3.0187454 -1.6148663 0.10861206 -1.0695302 1.8251437 1.3130903 -1.7789376 -0.9447551 -0.4751227 3.0329273 -0.48278666 -1.5093472 0.17006505 -0.119717285 1.4849035 -0.25137633 1.9198227 0.6890314 1.1181134 -0.21748029 -0.4982449 0.42493916 -1.7180108 -0.57382166 -0.6628717 -0.39339554 0.08035937 -1.0756996 -2.1977563 -1.0858145 1.5157248 -0.5708624 -1.938929 -2.3458657 0.048885927 0.26219782 0.03310778 0.53280646 0.9566553 0.15295665 0.121184975 0.5765441 0.56842405 -0.18335342 0.12816434 0.32424617 -2.525592 3.1687884 1.1820439 0.23373517 0.36301523 2.2013874 -0.18828602 -3.0517054 1.8895656 0.36040616 0.38067928 -0.497747 1.4069941 2.834259 1.2040657 -1.715773 -0.09123342 -2.3741693 -0.21375483 2.054701 -3.3219965 -1.1527058 0.92243534 -0.79509515 0.20335771 -0.82822883 -0.3975677 -2.821273 2.2059255 0.83632624 -0.61542445 0.15232885 1.1304945 1.7317957 -1.6049705 -1.9603195 0.2523326 0.16564092 -1.7768443 -0.6187093 -0.98477125 3.121601 2.383024 -2.3744245 0.18468049 0.4215177 2.758895 -0.29374504 1.8898386 -0.4951415 -1.72631 1.735894 2.7487957 -1.8982551 -2.7778723 1.2992518 0.2879039 -0.86980766 1.0406007 0.6617216 -0.08700076 -2.448528 1.8816096 0.4878958 1.7663347 0.85150254 1.671158 1.1061702 -2.0119479 0.6266108 -1.6005609 2.2101274 0.21705389 0.66514915 0.749738 -0.76348966 0.8446645 0.74793047 2.5576293 -0.8227336 0.096403204 1.45582 0.9004217 1.295475 1.3919555 -0.036815777 -1.5768288 -1.0311165 -0.8332097 -0.16626081 1.1532928 -0.92504656 0.5667637 1.1981571 1.0485872 0.12491823 -0.013223713 -0.94062483 0.7285212 -2.572351 0.37369478 -0.09005955 1.6072893 -1.4062601 1.1152695 2.0084114 2.3010714 -1.7086378 -1.6076752 1.5080466 0.6371907 0.13886464 -0.4618288 -0.94107217 -0.82479316 -0.74828494 1.9160997 0.8156624 -0.30947965 -0.21197388 -0.6389731 -0.5167226 -0.17534846 -1.5879515 -0.97388244 0.615176 -0.020919144 -0.14493278 -0.5743988 0.16670772 0.41181442 -0.42543548 0.0508829 0.4872749 1.0809845 -0.2922846 -0.43523183 -0.92777646 0.45660877 0.66480637 0.93303704 -0.119824484 0.32579136 0.5046028 -0.5286283 0.110654905 -2.059222 0.5008765 1.4578577 1.6490699 -0.942977 1.0877429 0.5186389 0.534811 -0.73429596 -3.3244653 0.46708298 -1.6358793 1.9799304 1.8109651 0.22912939 0.44088778 -0.4445653 0.8817473 -0.35933012 2.6630104 0.5581912 2.408936 -2.6381109 -1.1897048 -3.1502836 -1.2972705 -0.3395238 0.13803776 1.8614599	Methyl isobutyrate is the fatty acid methyl ester of isobutyric acid. It has a role as a metabolite. It derives from an isobutyric acid.
441406	5.9827456 8.183436 -0.9332308 -1.7573191 -6.620009 -9.635179 -3.6301417 0.078115806 4.1548166 10.3261 11.343443 -6.787012 -2.7675712 10.919479 3.110459 0.08405337 10.975337 -2.0321941 -13.244869 7.7190433 -8.529883 -13.493029 -11.42187 0.5900243 -10.173215 2.3971815 -1.3421565 14.245315 -1.1098733 -7.659765 -1.9862983 -0.44358587 -0.120882556 6.337099 11.526224 2.4566379 -1.3606961 7.045086 -5.374751 2.484402 -9.345804 3.7812514 9.90571 -4.0776315 -1.0864788 0.37777275 4.4937067 -3.6703446 -6.297695 2.732345 10.005402 -6.245665 6.0323434 0.7717781 6.17072 7.290433 -1.434953 5.7572403 -5.027216 -0.69776964 8.105885 -6.053093 -3.658365 9.9428 -2.9178922 -1.3459431 4.159749 4.812495 2.6118073 -4.110893 -3.3693144 3.0269077 -8.7036915 0.23586735 5.9626822 -4.691863 -4.441707 9.438289 5.3744054 5.1639457 -2.7572339 -6.1990604 -2.6789827 6.0368004 0.6884254 -7.6563115 6.5921254 -0.097243965 14.163998 -3.9212067 4.041636 -1.8165967 -3.4679668 1.6398791 -5.8601174 8.990502 3.8960485 0.052421868 -3.0020185 -2.7380695 3.0946784 -8.913201 -10.867228 -1.8554453 3.83703 1.1849056 -6.86608 -9.646394 -3.3525598 11.050668 -11.97882 1.5751443 4.7030854 -0.35857132 11.462264 -2.9641824 -2.1379366 -4.2974606 5.1250954 6.700635 5.375805 1.8676684 -10.308525 -3.1725643 8.932395 -12.446456 11.410471 7.6889 -3.5331383 11.705508 3.9522302 3.0519795 -12.112051 3.0383925 12.2733345 4.8110604 9.601641 2.4655051 11.6701 8.239371 -5.504548 0.06481307 -0.8772424 5.980725 3.5427334 -7.5588303 -6.8672314 8.008237 -3.108263 -0.10558069 -1.6332372 -1.0738239 -10.572359 -1.1218342 4.302869 0.86773336 9.261511 5.5194263 6.532513 -3.0522492 -6.063377 3.8779774 -10.4431505 -3.852357 -9.5545 -5.080816 12.132664 1.8099847 -10.582121 -2.258302 2.6198664 5.518543 3.301711 -0.3326515 -2.0576231 -4.0048437 4.375793 9.356286 1.2801353 3.1933613 -3.9941347 6.1791396 -11.606932 -1.6747425 4.2331924 -0.5182216 -3.9032705 2.6106415 2.1395364 1.2692721 8.69894 9.189756 7.608049 -5.8899055 0.03224364 2.5662413 11.234012 -1.1123133 -2.0830448 1.2050457 -1.0908872 -1.9696299 7.916469 9.901436 7.190954 7.1785555 4.420503 0.650139 4.82684 9.491693 -0.60877985 -0.5754351 -4.9924474 -5.750737 4.124056 0.61964005 -0.19330055 -2.3515325 2.6818993 4.1094933 3.4860866 -6.6883707 -4.4270983 2.7066476 -1.9307535 -9.798668 -0.23765221 0.7143785 1.1164119 2.1391826 0.77071726 1.9510707 3.962649 -1.5619756 1.1236815 2.692663 4.904101 -2.1065333 -1.9914293 -9.614973 -3.181722 -1.1994939 -6.254951 2.2947593 -2.7274773 -3.7311716 0.10048801 6.651368 -0.7604722 -4.397958 4.0539913 0.9985891 -2.235389 2.2308085 -1.230286 6.519784 3.301014 -3.8230603 3.5412467 2.3816874 -5.9948325 0.91124386 -2.409232 0.8854014 -4.016224 -6.3975163 1.564555 -2.6482973 5.0098386 -3.8461416 0.7468224 1.9480639 -0.8099355 7.6818233 11.17304 1.0864141 -1.1056628 -4.4969325 -2.988425 -5.5273986 -7.279623 -7.43008 -3.7550972 0.7665379 2.4381912 -9.253982 -9.1821785 -1.4707773 8.48417 3.8259122 5.2775316 -2.9494114 13.467233 -0.19829926 -2.555221 -9.752143 0.539517 -0.0107623935 5.400311 6.0406985	Cortisol sodium phosphate is an organic sodium salt that is the disodium salt of cortisol phosphate. It contains a cortisol phosphate(2-).
46906046	-1.4083884 4.8677583 -1.1664625 -6.25786 -0.77547455 -11.967668 -0.3670451 3.2824795 -4.7964473 3.0338528 3.7911484 -6.030603 0.65291554 -1.1992472 0.5413738 -4.7425327 3.1034725 0.05920964 -8.068606 6.752344 -7.583391 -8.116593 -2.9084983 -7.143719 -2.3387227 2.939546 3.1570587 2.9182506 -3.89374 -8.516936 -2.2853398 -2.6050017 2.935615 8.5979185 2.7421758 6.448211 -0.75577724 4.628299 -1.8929712 9.027505 -5.29986 2.298392 2.8687706 -1.6542333 -9.010934 -0.62794083 3.1415522 1.8539121 -4.303294 4.9528766 6.1411448 2.7286317 2.777172 5.0524144 2.6560717 2.8850584 1.0361329 0.8424214 -2.367698 -1.7111262 2.45246 -3.0739322 5.113042 6.004962 -8.291148 4.1134276 2.8196764 4.5445976 -1.2029119 0.64526355 -1.5170132 8.649789 -10.094565 -3.0181415 -3.1246352 -5.119062 -6.1029553 0.29046234 1.9671478 9.283457 -3.2215755 -6.2922263 -2.7094061 7.3758807 3.717745 -3.2767012 0.863973 3.3536665 5.8039002 1.5626328 -1.8933401 -2.3572896 -3.6410282 8.033021 -1.1807641 3.765935 0.55472195 0.4290874 -8.481447 -0.2666806 2.7664893 -3.521945 -5.076857 -4.3926983 4.2988157 -2.6504462 -3.5101492 -3.7791746 -1.2447151 7.179997 -3.9465034 -4.7012715 -7.5066094 -1.4598634 3.6151257 -5.477374 6.870886 4.1545563 0.4461261 7.7847495 2.741152 -1.7756293 -6.1329603 -1.6216785 9.284317 -10.198585 11.36081 7.6547885 1.3914977 4.3252044 8.826543 1.2521499 -9.32488 8.787012 10.007751 -0.22277118 -3.274571 -3.724244 12.009232 2.8822174 -4.3428836 -0.89829326 2.8680089 6.94788 14.423972 -11.601671 -4.8637805 6.756438 -7.846351 1.9323395 5.1983852 -3.882274 -8.198475 2.6526062 -0.923437 -1.2897681 9.652729 2.8490398 8.074115 -8.71652 -8.124184 -0.9660176 -6.9647307 -3.9652605 0.66917396 -5.685895 17.214369 6.148383 -6.114701 -4.009603 -2.038848 4.1879964 6.7467456 1.4903597 -0.33161822 -6.3343086 12.513698 9.972834 -11.022353 -8.570164 8.287311 -2.5294762 -6.81707 2.2016644 7.506759 1.6637684 -7.013286 2.8894243 1.9759634 2.326684 14.811038 4.1712174 2.7620418 -6.3260427 -3.711473 -0.48119318 7.048166 3.6093981 0.72984785 -2.37861 -4.4125137 -6.8341722 4.82615 8.127975 -2.7015114 -2.1088917 6.214311 2.466438 5.491871 5.7267995 3.5648856 3.5514252 1.3387997 -0.24276239 8.692977 4.721019 -9.648873 -0.5953362 3.0962286 -1.2630227 3.380249 -1.9536408 -6.8864045 -0.12383287 -11.876115 -1.5785631 -0.6634874 3.8516085 -5.4599338 3.6483083 1.1541764 6.280933 -6.0858326 -2.8682709 0.7890495 1.9996963 1.528486 -0.4732416 -2.2857456 -1.3727266 4.0505395 -1.6092943 -3.4713821 0.47001973 -0.38253662 -6.181699 0.91395366 -1.0120261 -6.7985015 2.2681408 8.1196785 7.411963 -2.7583137 2.1571794 -4.710541 3.2715096 8.7348795 -5.664031 3.018815 -4.0877285 -2.8115084 -6.918779 -5.9687405 0.69452345 -2.9487143 -3.4540818 4.002274 4.9002204 7.7185106 -2.163014 -0.8528543 0.72796327 4.074262 9.62021 9.510442 -3.4279463 -0.6426538 3.4119122 -5.997464 -2.1763434 -7.3127394 -2.744235 -2.2744083 4.7812276 7.1038637 -3.4956183 1.6041001 3.6838746 7.285072 -1.3020067 14.18016 -6.3565755 8.870432 -3.0428097 -4.344008 -11.036475 0.33133715 0.34573424 8.163641 5.2007127	Benzylpenicilloyl-cysteine is a compound obtained from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin by the amino group of L-cysteine. It is a thiazolidinedicarboxylic acid and a dicarboxylic acid. It derives from a benzylpenicillin and a L-cysteine.
46187193	0.28080785 2.6061797 -2.6175525 -0.77823675 -3.8508127 -0.26326504 -2.62298 -0.78848517 2.4234319 3.4649405 2.6541972 -2.741876 -1.7195287 10.142159 1.8943887 -1.0363939 8.942152 -1.9263098 -8.496046 1.8576657 -1.04774 -8.858883 -2.5755363 1.6986797 -3.3160925 0.275626 -1.3176349 6.556521 -0.0037196577 -4.2802315 1.5221566 -0.06274362 -1.8203421 4.186227 6.291511 0.83948505 -1.5147064 2.720615 -3.952812 -1.8247006 -1.2131459 3.1600506 5.5629387 -5.9519496 -1.1487243 -4.457617 -0.019045472 -0.3304939 3.1025057 3.9709065 4.0224295 -3.9030576 4.142174 0.6726656 2.2758048 4.9864774 -1.574815 1.8014395 -1.5286788 0.95362645 3.6281953 -2.4832828 -2.1739688 7.2383394 -1.5622016 -1.4543533 2.8954725 6.368663 0.9056277 -2.442454 -2.1185312 0.24471986 -7.4126253 -2.2945938 1.9020274 -2.7151263 -2.1631248 5.704425 3.8677552 5.474603 -1.8004235 0.8148868 1.5881857 5.3515263 1.02039 -1.9280972 2.1711223 -4.230753 5.320196 -2.9107049 -1.8407702 1.7829508 -0.5325757 0.27804685 -1.5231543 3.7308245 1.4315174 5.11534 -0.06423502 -1.7548801 2.7047915 -8.724534 -3.0951555 1.4736663 3.5530615 3.7969604 -1.0140725 -5.325146 -0.9434365 2.5818753 -4.210255 2.66446 -1.2947041 -3.6900787 3.6200473 -4.2460628 1.0716347 -2.3615766 2.4608567 3.7793474 1.0815977 2.0667753 -0.39695296 -1.1617417 4.2931566 -7.4138575 6.350734 -1.6714705 -1.4770157 4.9802747 1.4044226 -0.5606995 -5.509456 1.7411731 6.4459524 2.2438512 1.2697809 2.808671 6.5054083 7.4191422 -2.8407526 -2.2742643 -3.4174552 0.9074756 3.0967782 -4.2630053 -4.1378036 3.6508129 -6.308255 -1.5092698 -2.2658577 -1.3302569 -8.771547 3.1106489 1.8431195 -3.2226777 2.7447948 3.0445087 2.9719486 -5.8447757 -1.7796769 3.4581475 -0.8259647 -2.4424806 -2.6350598 1.9873977 6.308802 4.5648074 -4.7406545 -2.040461 1.3061595 6.08741 -0.50183916 1.2373033 -2.2753263 -4.266657 0.04453037 4.125279 0.53406775 1.3365675 -1.462414 2.1835268 -4.172467 -1.9724076 0.7725357 -2.9738054 -8.2618 4.1873965 2.9420671 0.6848282 4.2274103 2.886991 0.15030716 -1.9943581 3.0155478 -2.91725 3.1869605 -1.9815284 1.6390638 2.4360223 1.0370034 -1.1228079 1.6567932 5.992884 -1.9644483 1.0860629 2.018283 -1.2561351 3.3521292 1.6989505 0.9806063 2.262753 -0.7707236 -5.1748037 1.0408096 0.14989144 1.2180064 0.7877388 -0.4925628 0.51959383 1.1239672 -4.0240326 -1.618251 0.10410696 -3.318867 -3.3206756 0.29286504 -0.88764244 1.033231 0.715305 1.3353882 3.3740819 2.5980623 -4.429231 0.04361672 0.2493671 2.0487123 -1.1575847 -1.8096992 -5.3997693 -0.94515485 1.0563657 -3.4303548 0.9500599 -2.2396383 -2.6025887 1.3547935 1.9496626 -1.4574282 -4.7190638 1.3482925 1.6216984 -3.0340605 1.2427467 1.6998458 3.3897898 4.0111413 -1.434008 0.47489336 -0.780231 -4.338788 0.515219 -4.777874 -0.89943945 -4.5333447 0.27810913 1.2229863 -1.2532011 1.2171228 -0.44075188 -0.253376 -2.5733917 -0.4330157 4.271975 0.66275585 -3.7525938 0.2093856 5.165828 0.2811323 -2.1248248 -9.057515 -1.9466652 -1.1378319 3.4931483 -0.14990748 -2.8609567 -5.5819983 0.620475 6.2044997 2.0287619 1.0840516 -1.0698984 7.802135 1.4606385 -3.077275 -7.531441 2.2377083 -1.1085323 -1.6254021 4.256049	Sodorifen is a carbobicyclic compound that is bicyclo[3.2.1]oct-6-ene which is substituted by a methylene group at position 3 and by methyl groups at the 1,2,4,5,6,7, and 8-anti positions. It is the major volatile component released by the rhizobacterium Serratia odorifera. It has a role as a bacterial metabolite. It is a sesquiterpene, a carbobicyclic compound, an olefinic compound and a volatile organic compound.
46906067	-3.786857 17.793089 3.5803394 -40.77301 -4.9821134 -38.235195 -1.847235 17.424093 -19.04972 4.968686 17.62414 -30.622934 3.6976604 -17.268127 -6.327371 -23.64931 -0.8522507 -3.9293938 -30.118837 16.832977 -34.229137 -24.940014 -10.740522 -35.32872 -15.196 11.481273 25.043327 20.100431 -18.537275 -32.11754 -0.47220647 -20.075096 1.0142142 32.515617 12.843901 25.183132 -3.509443 24.571768 0.6236197 43.64468 -12.602703 -3.2100382 -7.524619 -6.9107914 -44.78734 -3.8477643 2.7263541 12.215787 -13.015423 30.610317 28.735422 14.386838 6.1620283 25.857208 24.13483 -5.1712713 21.053947 6.93114 -1.7188954 -10.796204 0.7495218 -20.385935 28.888063 19.554972 -21.773256 17.794964 23.599857 9.870184 4.804689 3.8190017 2.5691726 25.766754 -34.147247 3.0415645 -17.38735 -3.2517462 -22.019646 -3.120655 7.269732 27.463036 -35.334328 -23.414307 -14.980302 27.22872 23.307098 -17.560963 0.25008166 21.052616 29.068602 -0.59972656 -3.5542765 3.294053 -2.509421 22.823912 -1.8406012 7.7335224 5.820485 -3.4472964 -18.488342 10.716826 10.868068 8.408322 -21.185064 -20.689734 -3.022207 -11.97489 -17.940292 -1.3989034 -2.6676853 32.483444 -28.835281 -18.999159 -31.34545 6.6381493 6.9578705 -10.391078 8.727427 26.639868 8.521532 29.150045 17.044525 -2.6867826 -19.99022 -4.850993 22.424393 -35.736237 44.12373 45.818806 -4.3025136 15.05102 46.42638 1.6365124 -31.135525 30.194221 27.828829 -10.584924 -11.968094 -5.647551 58.184166 -0.9592227 -9.103115 -14.849506 6.982364 30.279652 39.888504 -51.99032 -7.836065 21.327843 -29.442768 -1.1188753 10.601394 -7.438447 -26.270231 15.247178 -4.2550488 -4.210737 30.787788 18.693596 37.49365 -18.191301 -46.186207 1.276551 -17.294058 -29.721128 13.318903 -27.73133 47.659084 19.468067 -26.092133 5.02499 -8.994519 26.205536 11.013437 8.056417 -3.590231 -18.107153 52.806953 44.39569 -49.13329 -55.119186 29.58157 -8.227834 -22.2226 23.160534 27.74143 16.154 -16.579823 10.5222845 15.787873 29.093843 33.902493 30.6198 8.264308 -21.18104 -10.998923 1.1282163 20.438192 17.882736 9.39054 -6.8522286 -23.26259 -16.645695 11.140649 27.067474 -8.4375725 -14.623166 24.128586 16.891075 20.61505 20.14488 6.4283752 4.3512917 7.474475 -10.431151 16.694101 14.5472975 -37.36392 -3.6582818 20.371851 2.522168 3.3663216 16.864946 -25.455633 15.199751 -43.62685 7.510899 -6.7069597 16.90778 -30.025373 21.166746 1.7825681 9.383667 -36.6046 -17.935059 14.13084 12.333752 22.582724 -0.77319163 -8.884862 5.7467103 16.155966 5.112361 -3.0403895 -6.739122 12.357204 -17.658253 -0.29147345 -5.979649 -24.51062 12.963157 36.88948 13.491718 -2.5694587 15.715671 -16.094687 -0.847019 37.149387 -11.3107195 7.82513 -9.623384 8.467767 -29.858171 -9.660733 1.4265109 4.043281 6.3132915 11.518929 15.079819 30.539337 -20.1081 -8.748537 -1.3230803 15.963834 23.625929 32.367023 -5.740784 -8.445176 4.3320727 -10.615584 -6.116793 -28.185482 7.0374894 -0.8390069 13.049832 31.165552 2.0430386 3.3800569 5.2886763 19.855911 -8.505266 48.60833 -7.1032357 26.566156 -17.719294 -8.34364 -34.46995 6.7003202 0.9302809 24.220036 16.032438	Ac-Asp-N(6)-(6-bromohexanoyl)-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 6-bromohexanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
114920	4.281311 5.356255 -2.9721591 -0.65957195 -4.108911 -6.1952415 -4.525789 -2.068833 3.4308934 7.4657574 6.2267222 -5.3247046 -2.5305054 11.809118 2.9297624 2.3884428 10.694332 -2.6563091 -9.270424 6.818159 -5.3710275 -9.210066 -7.881494 0.51830864 -7.3153267 2.059328 -0.64862037 12.460883 1.3164772 -4.6326632 0.4827425 1.3777864 -0.032777622 5.3993006 9.577511 0.090898804 -1.6700435 3.7607024 -3.3364255 -0.12113231 -6.414255 3.1890066 9.754593 -1.4581817 0.056954756 -2.9206927 2.9118218 -2.340517 -3.1630902 5.4598546 5.108407 -4.512082 4.7131805 -0.9623287 3.1907015 6.7411222 -0.23349896 6.310884 -2.1972656 0.5305962 5.8000603 -4.8428783 -3.9194248 7.640542 -3.3733482 -2.543986 2.2604902 5.3937936 0.9329609 -4.482962 -4.0355673 2.0181532 -4.400868 -0.30456495 6.082799 -5.584347 -2.7216017 9.209916 4.5750427 3.9380364 -2.5340257 -3.1731205 -1.2530086 6.6119895 2.163787 -6.0595193 4.699208 -3.7434218 11.227799 -4.7183046 4.4357085 -2.3339453 -3.144343 1.786938 -2.9779658 5.333154 -0.28819057 0.8796559 -4.0417256 -2.7726867 0.4597866 -9.312255 -8.698871 -0.27073514 7.401671 3.5061035 -6.1937103 -7.391826 -5.062521 7.5058856 -8.986113 2.60525 5.817137 -0.5052183 7.9605293 -5.5973845 -1.1890341 -0.9716671 5.4246254 6.057606 2.483388 2.6560466 -4.798907 -3.6397088 8.093096 -9.785074 8.019447 4.4482217 -5.2658343 8.932652 2.656775 2.8323345 -9.315697 1.8421437 9.316194 4.067255 5.6947217 2.6793118 6.998243 8.058148 -5.697618 0.84354997 0.5074685 4.6270814 0.934896 -2.752452 -6.3705153 4.781915 -3.8797631 0.08110742 -2.4065058 -1.7119675 -6.486165 1.6620233 3.6612253 -1.269307 6.6390705 3.1261756 5.338838 -3.9523098 -5.478715 2.0547602 -7.3098884 -2.2599926 -9.632315 -2.4042747 8.840443 1.088879 -5.5671873 -3.0562043 0.042974837 3.2651033 2.4251256 1.0435704 -1.8526454 -2.9694574 -0.09657619 7.1570935 -1.5268166 4.67217 -2.598059 5.415576 -8.46188 -0.9230958 4.5843506 -0.63839895 -2.765916 0.25204647 1.8109044 1.7400013 7.954788 5.0181 5.8871827 -5.651753 1.8212426 2.5721266 6.7689567 -0.43591216 0.97745055 2.0609455 3.990204 -0.44602796 5.295061 5.827977 5.6774793 6.0675936 2.7344656 -1.1859205 1.6169369 5.8292317 0.078471914 0.52644014 -4.166598 -4.5175185 2.897725 2.7204282 0.22253391 -3.6751134 -1.6299536 0.7488753 4.849525 -6.7393484 -2.8479292 1.514123 0.83361125 -7.2395267 -1.3747662 0.6288092 1.3280193 2.5625165 0.38705695 -0.39776716 5.294585 -1.3650961 0.6655956 3.1734145 3.5887704 0.4956414 -1.2206899 -7.872243 -5.9272294 -2.1066136 -4.891603 3.325107 -4.8902965 -2.109197 0.91690683 4.455474 -1.5733414 -4.597079 2.4339268 0.9290933 -3.083307 2.6013336 -0.11449689 6.9420505 4.6751456 -2.9695246 1.6396036 1.9874822 -7.601201 1.570847 -4.184234 1.0153836 -5.932024 -5.0907764 1.9823219 -1.9364518 4.5353045 -0.74156797 -0.91493165 0.06101826 -3.8498473 6.5064435 7.6371956 -0.6061824 -1.6517727 -2.1261604 -1.8699852 -6.6173244 -8.137938 -4.7132435 0.7526737 1.6547538 0.04479313 -7.262388 -9.989419 -1.4169183 7.890289 3.1890364 0.20673421 -3.0751526 11.517045 1.5219538 -2.3917518 -9.178777 3.1051319 -2.8538053 1.0404071 4.8005342	11beta-hydroxytestosterone is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 11beta-position. It has a role as a bacterial xenobiotic metabolite, a human xenobiotic metabolite and a marine metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, an androstanoid, a C19-steroid and an 11beta-hydroxy steroid. It derives from a testosterone.
5461066	4.5944567 7.103482 -2.7850618 -1.7248491 -5.4903893 -9.178998 -5.3417077 -1.7265302 3.7132752 8.178597 5.3727393 -5.100019 -2.4246674 10.619693 2.2411797 1.3166089 10.947244 -2.1064043 -11.007015 7.63809 -5.413838 -10.154003 -10.785097 -0.4597513 -8.666035 1.8327978 -0.1782397 13.023453 0.56645 -4.814223 0.5456277 0.030770503 0.43590918 6.4221663 11.112273 0.3203576 -2.186676 5.640771 -3.192647 0.52901196 -6.8603606 3.694789 10.024574 -0.9305576 -0.47282547 -4.002231 2.354369 -1.8819112 -4.596446 6.4703274 6.6015463 -4.7203183 4.9947224 -0.21287386 4.829041 6.2350187 -0.78789073 6.0174155 -2.419406 0.13680482 6.3169227 -5.9702625 -4.5519667 8.920448 -3.8042605 -1.2381091 3.3670096 5.0145802 2.165009 -3.755638 -3.0377731 3.462449 -4.277532 0.11285841 5.6319356 -5.4795103 -3.807418 9.6285095 3.6840389 4.903488 -4.6375537 -4.367767 -0.6879001 7.2548285 2.7958546 -6.910785 5.779915 -2.8669903 12.512219 -5.0295715 4.0423565 -1.0368116 -3.3500774 2.5349183 -4.253582 4.667239 0.34226996 -0.48014334 -4.5754704 -3.0253396 1.6463104 -8.615723 -11.050056 -1.7216127 7.4417105 3.3812895 -5.8043084 -7.604374 -5.3198075 8.067125 -7.684642 2.3663256 5.4595423 0.17020948 9.641926 -5.8761735 -2.1369019 -0.63774496 6.734038 6.6197433 2.1030483 2.9070535 -6.3512383 -3.6565862 8.737299 -11.291993 9.983575 5.775065 -4.978807 9.94268 3.4998312 3.2576792 -10.768681 4.0559106 12.055217 4.0414696 6.600179 3.4001703 9.410695 8.276961 -5.1038194 -0.091064766 0.91768104 5.8019953 2.2315881 -4.9830256 -6.560382 6.3551593 -5.1328535 0.4949122 -2.0487704 -1.2170305 -6.918225 1.1597127 4.008326 -0.5336247 8.423549 4.712861 6.0322027 -3.4023907 -8.039287 1.9620122 -7.7339706 -3.4311037 -8.991233 -3.672841 11.171808 1.6517023 -7.2039356 -2.8642807 -0.77779144 3.2572496 3.5101705 0.023085564 -2.5675771 -2.852152 1.7003571 8.848714 -1.7931807 4.171217 -3.2881927 5.7884398 -9.418046 -0.42974043 4.705165 -0.6823339 -2.1668012 0.43416297 2.3528461 1.8144844 8.375783 5.178995 6.0709934 -4.3974752 0.8545325 2.9389846 8.57491 -0.01589106 1.537224 2.1270878 2.273436 -1.4117047 5.626217 7.884863 6.4856215 5.1790123 3.2722511 -0.94712704 1.83804 6.8119946 0.7833389 -0.659794 -4.172987 -6.449287 3.1274984 2.888952 -0.27370313 -4.22944 0.00279665 1.2166862 4.2684164 -5.5381436 -3.409892 2.4645407 -1.0423052 -6.8035693 -2.0216804 0.822543 0.3859492 3.4122896 -0.10235794 -1.200105 5.315235 -1.634014 1.4565372 4.0312953 4.181991 0.5350917 -2.382862 -8.165034 -5.1618195 -2.986339 -5.631994 2.8935165 -4.1484547 -3.3737042 1.1435504 3.616023 -2.1483555 -4.506449 4.881995 1.333205 -3.02773 2.8208294 0.5133363 6.955611 4.980982 -4.1139655 0.7941681 1.6193583 -8.050036 -0.31622666 -3.2390337 0.6690984 -6.070384 -5.9896812 1.8830929 -1.897886 4.9342427 -2.058569 -2.2685783 0.92110896 -3.6334007 6.7355504 9.450708 0.37686932 -2.0579522 -2.6691618 -2.3605723 -5.538908 -9.16273 -4.237561 -0.23647495 1.6725056 1.2299067 -8.357826 -10.9832115 -1.4793149 8.838865 2.9338596 1.4851884 -2.913051 13.169077 1.2111176 -1.5195181 -10.589083 3.7935097 -3.5173302 2.1373966 6.143048	Aldosterone hemiacetal is a 3-oxo-Delta(4) steroid, a 21-hydroxy steroid, a 20-oxo steroid and a primary alpha-hydroxy ketone. It derives from an aldosterone.
68178	-2.7233167 9.264439 -2.1079533 -2.9022508 1.9767492 -9.517883 -11.399711 3.118935 -10.702513 4.358465 5.597587 -3.0887904 2.3239548 6.9991117 6.1000605 -3.8498826 2.1578789 1.8334912 -8.740983 5.164988 -6.176221 1.5122728 0.943419 -6.727781 1.1461493 -2.3928092 -3.5268068 6.4959846 -0.7862261 -7.102863 -4.8544354 -1.8689997 2.9082232 0.5127839 -2.4255874 5.203732 6.686861 0.92997557 -0.49331963 0.1809515 -5.541038 3.6160834 7.0880723 -3.6043923 -5.5980997 -4.2105365 11.26507 -5.2098517 -3.0309427 0.7414815 10.713092 0.76793826 3.4068031 1.415747 -6.8734274 -2.0636716 -4.4645147 -8.533769 -8.976267 1.7165142 0.14986828 1.5770396 -0.2265218 2.563027 -0.8266439 5.650153 -5.3514905 -1.3821517 -3.5902667 3.8084621 -2.2253706 6.8937125 -2.525785 1.7426491 -1.3996271 -1.0174046 -3.2670162 7.318839 4.007899 8.501082 6.076251 -2.8104482 4.2569 0.07455187 -7.111694 -3.0970137 5.027731 -7.1482306 8.522792 0.062420428 0.020171003 -12.789172 -0.26671767 1.9110653 1.9142572 2.3528953 -3.3074026 0.13555694 -11.993539 -1.3398136 -6.45113 -3.8453002 -4.3774905 -3.824191 5.136008 1.7201557 1.3607471 -6.7087016 3.2657804 0.36999944 -0.84057033 -8.716242 -6.891113 -4.911376 7.517792 -5.3567085 7.256807 1.7940419 -0.4375953 5.779187 -1.140459 -1.4565213 -6.3358107 -0.97772366 12.228574 -8.589246 1.792231 6.1297493 3.8134828 -1.2842444 7.6302686 0.6355914 -8.845447 0.7613828 5.8805795 5.0372243 -5.964565 -10.679916 -4.4464464 3.902613 -2.5941722 2.4081237 1.3126707 5.5211835 15.445339 -6.7066765 -0.6116496 -0.58476466 -7.0870843 3.1126373 15.806866 -11.716501 -16.665169 3.6583955 -2.934948 -0.3067088 1.1796702 -2.8307009 -0.02155028 -12.437294 1.344312 -1.6269706 -5.4817004 -2.570193 5.681244 -1.3645009 14.716023 4.3968997 -2.765225 -5.8679705 -2.2217042 -5.2150774 8.677534 -0.20903862 7.705682 -7.486161 5.538708 -2.972259 -11.280282 -1.5137752 13.409173 0.59829086 -7.225975 -2.069958 4.881524 2.2289112 -12.230832 4.2421694 -4.854758 -1.1380658 10.2297535 -5.0707054 -2.0575707 -5.7802734 -7.996133 -3.9888394 5.9971623 0.25387037 -1.8100693 -0.76174706 2.929608 -15.377854 2.4072464 3.0539792 2.031132 0.7873172 2.4822285 -4.367273 9.769176 4.4314246 -0.38911945 12.238027 2.1339738 3.133491 7.652234 1.4077306 -5.4717193 4.868291 -0.42759234 -5.743552 5.4852953 -13.60856 -6.560655 -6.615258 -10.752904 1.7587091 9.721871 -2.6342258 2.2863371 -4.0091195 3.736946 13.354779 5.5437613 -0.8121689 -3.767564 -1.9331813 -7.5015154 0.18159997 2.7164845 -2.1457415 -0.7131153 -7.67251 -5.2545824 0.90619105 -3.427535 -4.699591 3.6829016 -1.8531828 -8.450145 4.934698 0.8450957 10.744087 6.696461 -3.746339 -5.336402 0.3832205 5.081871 -4.5059423 0.08822021 -8.822156 -3.7446063 -1.4806967 -10.130483 4.077274 -8.968655 -4.396864 -5.120554 1.6058466 0.58921784 8.201266 3.2601721 -2.8466222 2.3965106 11.854082 13.280866 -7.0607038 5.511696 9.774188 -0.9277497 -2.480014 -9.145692 -12.152801 -8.239101 10.77141 3.5490146 -2.198113 8.331713 -1.47276 5.3718677 -0.82194334 2.3295794 4.1540713 7.30362 -2.8229077 3.6389318 -3.3034241 2.2560287 1.6027615 0.37775457 5.070354	Tetraphenylarsonium is an arsonium ion consisting of four phenyl groups attached to a central arsonium. It derives from a hydride of an arsonium.
18506589	0.7988877 1.8675511 0.86251915 -2.3292887 -2.8659508 -3.9322338 -1.6633418 -0.10008663 -2.0705462 0.841281 3.2012405 -4.125923 0.49903655 0.54253936 -1.266192 -1.1501462 -1.5821742 -0.9750705 -3.3155475 1.296887 -4.011538 -2.9713953 -1.0011969 -2.8594482 -2.1335137 1.0139554 0.96901065 2.67002 -1.0251485 -2.3452344 -0.09038533 -3.6670537 -1.7971514 2.1742716 2.8214889 1.5098008 -1.1594925 1.6676025 -0.47163063 3.635667 -1.4673829 -1.1883247 -0.90115875 -1.0766573 -1.8408296 -0.12654443 0.1503342 0.4656424 -0.97478974 2.8238122 3.4209666 0.6983151 0.44333363 2.1310663 1.6832349 0.22250545 1.6132674 0.36837608 -1.33808 -0.77579004 -0.76014084 -2.804949 1.1980078 3.273622 -0.14131068 0.66357684 2.6145318 0.8750095 -0.09824611 -0.38632214 0.14033476 2.4596744 -2.8649273 -1.374502 -1.6100736 -0.66278285 -1.9519838 0.5239832 -0.10406622 1.7806553 -1.7097596 -0.95295507 -1.0027974 1.8444307 1.3270509 -2.1727738 0.36485767 1.5335023 2.8883917 0.16759856 -0.26220113 -0.31346905 -0.9350791 0.40311337 -0.6913619 3.1286805 0.32960528 1.2733355 -1.6467665 0.16127585 1.6348863 -0.7886449 -1.7559661 -1.626157 -0.77109796 -1.1316435 -1.3672177 0.71690065 -0.90092146 1.5326431 -0.9971287 -2.846773 -2.617628 -0.07038386 1.3849344 0.042869 0.57947195 1.7566053 1.9148283 1.555939 2.0446856 0.032055683 -1.8062667 -0.18425207 0.89553213 -2.251906 3.1194956 4.0899916 -0.00973998 -0.027528629 3.786861 -0.25161502 -3.1020732 1.6021094 2.0223978 -0.03725603 0.21045284 0.114348665 4.4593973 -0.7111956 -1.5587577 -0.57447857 -1.3081241 2.1999009 2.9664123 -4.0179114 0.001973495 0.78298044 0.36116973 0.32017353 -1.4082109 0.20783785 -4.1260023 0.15558773 1.151616 -0.59560025 2.0797918 1.50066 2.0415297 -0.729889 -2.8310401 1.1083834 -0.25928038 -3.2488441 0.8597546 -1.563642 3.114443 1.4352005 -2.0355504 0.93750906 -0.65806246 3.712522 -0.064581364 0.8278155 -1.480624 -0.7505366 3.3733077 3.857135 -1.9818856 -5.1330233 1.6663699 0.24731578 -2.5190191 1.3257906 1.5433228 -0.7266667 -1.9198823 1.2921726 1.595998 2.7605286 1.7495955 3.5619967 0.459296 -1.0475742 0.030234218 0.016667962 1.7979192 1.1320338 -0.19327857 -0.87393856 -0.63872725 0.55906755 1.5434895 2.1638317 0.01879219 -0.8251562 1.1961366 0.6406245 1.7887368 1.3146731 0.7683936 -1.4134948 0.26181453 0.6854453 1.0212975 1.3318925 -2.3185241 -0.9457925 0.83439565 -0.03963128 -0.44423324 -0.046322517 -1.2879066 1.4467198 -4.7508817 0.05749558 -0.4750328 0.8549919 -2.4317446 1.6861508 0.9151846 2.0125055 -1.4051355 -1.4794964 2.9355934 -0.7798345 1.8027964 -1.1248103 -0.81994045 -0.5138715 -0.15271291 0.99778503 1.2605096 -0.5881762 1.9917458 -0.65594655 -0.73085815 0.0043246076 -1.830216 0.1693671 2.1398299 1.2859402 -1.0122668 1.6805719 -0.6255904 -0.61170155 1.2008982 -0.37669706 0.26830047 0.58050287 1.3562628 -1.1555607 -0.54669523 -0.3871472 0.24977651 1.8669388 1.0184503 0.18033388 2.8750596 -1.5449898 0.8230323 -1.4105074 0.09219895 1.1218147 2.9564385 0.538741 1.3483018 -0.5284818 -0.09054145 -1.0524292 -1.5289942 0.5443047 -1.1082592 1.5385914 3.5668437 0.5907181 -0.19364038 0.14124565 1.3755825 0.32710266 4.2629128 0.7638198 2.5783038 -3.901269 -1.3600336 -3.429864 -1.8921306 0.12924239 1.4706123 1.1703178	2-hydroxy-3-methylpentanoate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-3-methylpentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain fatty acid anion, a 2-hydroxy fatty acid anion and a short-chain fatty acid. It is a conjugate base of a 2-hydroxy-3-methylpentanoic acid.
65040	-0.1714257 3.5316439 -2.5936527 -0.9095526 0.11089791 -1.308338 -3.0237765 2.5534694 1.2761108 0.3907036 1.8756193 -3.9191864 0.7942388 6.2840576 0.7136116 -1.4999979 1.243596 -0.1688017 -6.480337 1.4715269 -1.7830833 -1.1970122 -1.3755863 -0.8180445 -1.5995574 -0.4486663 -0.8975017 2.3495347 -0.7735913 -2.8192916 0.607018 0.43544495 2.1264188 3.2932756 2.2886977 2.9039211 0.14873323 1.2753345 0.403275 -1.1894258 0.5515297 1.2734056 -0.24253826 -2.3656902 -2.2420192 0.08804309 2.4134088 -0.17926478 1.1942551 0.70397705 1.8231158 -1.4291577 0.33313867 2.1424222 -0.88237894 -1.4957145 0.6253954 -3.3442605 -2.248876 -1.4202207 -1.1329676 0.65098166 0.7627904 0.38901767 -2.581402 0.61249 -0.53830653 3.1574323 -0.7941061 0.74730617 0.7651601 1.1495849 -2.2979133 -2.4582906 -0.93157566 0.2526739 -2.1482904 2.149632 3.4969463 3.774301 0.34791926 -1.9059554 1.9707423 2.3026402 -1.4371324 0.64673245 1.5775956 0.059173908 1.9481044 -2.8964942 -2.732343 -0.97366226 0.34230456 0.009442747 -0.7547714 1.6605101 0.45688084 0.34945333 -1.3742248 0.031120539 -1.3294096 -2.188354 -2.644825 -0.3062 2.4516845 -0.9024906 2.172262 -1.1186869 0.07504311 0.6949321 -1.883187 -1.3814856 -1.6738446 -2.1965878 3.8900938 -0.81827295 2.5081553 0.4238215 1.8911548 2.605035 1.822144 -0.8881518 -5.065553 -1.3898824 2.7947311 -2.2728229 4.9485903 0.49027365 0.7235536 2.05492 2.9505167 0.53852326 -3.648541 1.3511076 5.172126 0.6903739 1.2437979 -0.070925765 3.3455086 5.032814 0.5162039 -2.1149766 -0.61025906 2.724832 3.774899 -1.4335905 -1.1533269 2.929675 -3.5818396 -0.27379608 2.7901804 0.36463335 -7.562549 -0.3926918 -0.98296416 -1.0263169 3.0754497 0.9411914 0.5334661 -4.054941 0.07688521 0.21842591 -4.31327 -1.3764849 1.9819894 -3.6068406 3.8068714 2.2884054 0.034863234 -0.89326894 -1.2748097 -1.5719322 3.545499 -1.9597803 1.2761695 -1.3269962 1.582263 0.5700824 1.6381607 1.2800217 1.0579214 -1.154891 -0.02599074 -1.5481254 2.974563 -1.813483 -1.8122187 1.597253 0.44586703 -0.992754 4.8563066 0.74656385 -0.47137934 -1.4968433 -2.2224393 -0.0320123 -1.0196198 -2.4701293 -0.54832286 -1.4334296 0.9031755 -2.9971466 1.2475125 1.5296254 0.10835883 2.5906968 0.5452806 -2.3784719 3.7849479 1.3152128 0.8669759 3.9910076 1.8150345 4.00769 1.982806 1.2989471 0.9350159 3.6592193 -1.2010934 -0.99677813 0.0785615 -6.197989 -3.0258684 -0.5557345 -3.4896755 -1.5394715 2.519576 -3.5315073 0.047401763 -3.618535 -0.6583537 3.509917 -0.08767218 -1.0232469 -0.6103873 0.6114193 0.95918506 -0.03146579 2.4292471 0.021898478 1.2398634 -3.771633 -2.125001 -0.13938485 0.26275492 -1.2138675 2.466064 0.43747646 -0.029136445 0.57323194 2.147973 1.0809947 1.512103 0.53722256 -1.0443809 1.3827415 1.1291821 -2.9003022 0.012217447 -2.2745407 -0.2693842 -1.2428868 -3.1666572 2.7231877 -2.6490545 0.37975842 -0.25241584 0.36850464 -0.48980254 1.5567662 0.8841318 0.9918743 0.5581331 1.3893025 2.8809826 -2.2953181 2.6321204 0.7779604 0.11535704 -1.0186813 -1.5315368 -2.4592757 -0.9054561 2.0269988 1.802387 -2.6353643 -0.07761478 0.6714519 1.3132772 -1.4567991 0.5922911 -0.16283052 2.7157545 -2.5802565 -0.4066308 -2.4062345 -0.14913121 1.1250825 -1.3834168 0.4140282	5-methylcytosine is a pyrimidine that is a derivative of cytosine, having a methyl group at the 5-position. It has a role as a human metabolite. It is a member of pyrimidines and a methylcytosine. It derives from a cytosine.
126456495	5.4111958 7.934651 -1.5677173 -1.6272166 -4.5905576 -13.925338 -4.6218743 -1.6639214 6.791568 8.870993 6.6529126 -7.0385303 -5.0404787 13.135263 3.8880084 -0.41293707 11.178818 -4.6055875 -15.179574 10.500878 -9.248007 -12.655998 -12.547427 -2.129498 -11.270656 3.213174 -0.05575116 15.560118 0.9278183 -6.4329066 0.35047397 1.8161335 0.7247794 8.340718 15.846531 0.043236688 -2.1777043 6.4724226 -1.9233963 1.5302706 -10.03707 3.9256895 9.838283 -0.9998667 -0.088163435 -2.7698119 3.0386775 -1.7530887 -4.356777 11.2817745 8.371711 -5.41857 7.695531 -0.6539912 8.270368 7.4274397 -1.2822473 7.9161153 -3.8314285 1.1799676 6.893942 -7.58042 -4.665629 8.476637 -5.6170783 -0.9080187 3.6152766 6.3299904 1.9847035 -6.3316526 -3.4299312 3.7600245 -7.242905 -0.3413485 4.804347 -9.020274 -9.014835 13.189808 4.121418 5.702233 -5.8619328 -6.968566 -2.98975 8.192883 4.106465 -7.70036 6.513997 -1.8210741 13.708863 -6.4431243 3.9979827 -2.715577 -5.1072164 3.7239428 -4.5303063 3.614034 1.5117741 1.2683383 -3.4895852 -3.5472155 3.1359122 -11.917961 -13.15211 0.22624746 9.238074 4.8465257 -6.8471355 -9.710199 -5.6443806 8.548126 -11.5119295 4.8454633 7.153875 -0.7386501 12.58273 -8.231151 -1.827959 -0.2982415 9.142861 8.854939 6.620382 3.0561223 -7.8850803 -6.073327 9.676573 -16.935934 14.78883 7.156332 -8.6486225 11.063218 3.213357 3.0459445 -12.356697 6.249817 15.6046295 6.2483077 8.919329 2.6174183 12.289139 12.023841 -7.757223 0.4014895 2.194213 6.8475294 7.324847 -5.6648617 -7.8565855 9.723052 -6.5975146 0.46765378 -0.17429997 -0.80203545 -7.860612 1.157236 4.208565 0.50370467 11.791979 5.386801 10.513024 -5.2267213 -12.05045 3.6538403 -9.703442 -3.4827375 -8.312706 -4.9359393 17.755219 3.3518598 -8.336583 -2.7019746 2.1286623 5.9859653 4.0624876 0.93729746 -2.5841832 -2.5976357 1.9819438 10.524074 -1.7826138 4.174864 -5.364569 7.4570694 -12.307039 -1.9317276 4.7276707 -2.594032 -1.6665386 -2.2680933 2.3608372 2.025742 10.613983 7.635248 7.080503 -2.6628292 0.49449778 3.6497526 7.865986 -0.15652972 1.2258956 2.3854158 3.1657639 -1.0964415 7.512228 11.579077 6.6150813 7.1027184 2.7131755 0.46695545 1.3120887 9.149977 -0.6895782 -1.6815542 -6.985456 -5.832228 2.1944911 4.6658626 -0.3307944 -5.3170033 -0.7957609 0.31497717 5.123836 -7.913289 -4.245365 3.5527742 0.69144535 -10.973115 -3.8804536 0.6845838 1.9509479 4.4989276 -1.0167546 0.80669254 6.6613464 -1.2491875 1.2682382 4.189542 7.3707085 0.063483775 -3.780055 -9.229692 -6.8368807 -3.9288564 -6.1898007 2.3495004 -2.9936178 -1.7039125 2.0918422 3.524648 -2.7240183 -6.042954 3.8394322 2.2153556 -4.73068 4.6490054 1.741543 11.033951 5.6062107 -9.093768 1.0418473 2.9123755 -9.241754 0.63822854 -3.1194372 0.71146643 -6.6246033 -6.318209 3.112983 -0.63993156 8.23086 -0.5317118 -1.6698024 0.25933817 -2.2169728 8.921046 12.525044 2.9273927 -1.3409672 -4.671452 -0.81200045 -5.386393 -8.251706 -6.6808634 1.0816151 1.0779682 3.3823118 -10.206915 -12.652023 -3.3364353 12.139563 4.688038 3.09267 -3.326218 16.105429 0.37909293 -1.5736803 -13.778286 1.0766926 -5.4469786 3.9821231 5.500793	Testosterone 17-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of testosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a testosterone 17-glucosiduronic acid.
16042541	5.890515 12.891724 0.68342763 -6.5816655 -4.284532 -7.9003954 -8.551895 2.0519779 -12.4171 8.9177065 14.181947 -7.1679263 5.874589 5.8224053 4.1161413 -4.805398 7.8814826 5.7604837 -17.129587 6.1738176 -2.651279 -4.830862 -0.72069263 -9.067119 -8.823301 5.2655897 6.8525825 13.943584 -6.2328725 -7.723274 -0.72720504 -4.9297857 -5.489808 5.6244664 16.851467 9.307905 1.3754938 5.6708226 -0.25768852 4.787904 2.6843889 -6.412078 -1.1962864 0.44607022 -8.622207 4.7779155 -0.27486444 1.5366151 -3.7737892 2.4207258 8.768134 7.366195 6.1519957 6.078821 0.57223725 -4.2377987 -3.746849 2.79822 2.0762243 -6.5898237 1.4887645 -9.307559 -0.97847176 10.560362 1.8679103 0.4518689 4.6615148 0.25536817 5.2956786 -11.652972 8.172133 -0.30668205 -6.490395 0.0623667 -1.4382483 3.8847098 -6.79561 9.132766 4.774297 4.5418057 -4.029292 1.9312711 3.512453 12.288573 2.0233645 -2.96305 -4.4370346 -2.6443007 11.55732 -7.195212 4.054587 1.5290793 8.750715 -2.6161141 -2.3006103 2.9657955 -2.3825533 0.910082 -2.1466496 2.532621 5.5458393 -1.1419373 -7.2497416 -3.375581 -5.082311 6.3122673 -4.4889364 3.4692228 4.2125025 5.7486396 -6.0605154 -2.1036813 -13.248688 -7.2159357 -1.746687 1.3288411 -10.479273 9.790526 6.059166 10.905258 13.164479 -0.6189604 5.417318 3.2690606 10.55248 -18.840834 10.8108835 14.059931 -7.6572104 9.354833 10.280303 -5.178489 -5.083476 1.5926938 9.33018 -7.954105 2.1256444 -0.38590652 13.306171 4.2734804 -1.2766709 0.566277 4.419322 6.5825343 9.176949 -16.296347 -4.1227636 8.10389 -7.4746323 -2.854941 -3.068762 -4.166973 -12.506388 4.5307097 0.8907942 -1.722785 -2.2785895 10.243778 14.404758 -3.0895054 -11.155669 9.516959 1.8853317 -5.180854 9.996544 1.2065818 3.5414395 10.371351 -1.9535184 4.7553706 -2.900434 11.130256 -1.0581597 3.4702995 -2.9625888 4.704689 13.59937 4.0329247 -4.900521 -4.6118345 2.2236032 2.3625028 -9.843348 -1.297032 7.1846194 3.4858248 -6.591976 -3.3263078 4.16886 7.0807004 3.7466888 11.790138 2.9021766 -4.9969473 6.360749 8.219633 9.422772 2.19204 7.181275 2.356598 4.1600814 3.4195397 0.9051094 -2.2874932 4.2172413 -4.182728 1.3469391 -8.685531 6.6927176 -4.3222823 -0.07785429 4.6051016 9.013107 -8.3234215 5.783495 -4.143582 2.5874782 -8.418898 6.086808 -4.533426 -2.840374 10.00089 -4.823059 4.5067472 -15.1726265 5.218705 -9.987044 0.24872021 -3.784563 7.1088395 5.809759 2.3625681 2.390595 -4.9301696 5.0649624 -3.8004625 6.22668 -5.4749346 -9.106547 -12.030366 -5.3310494 -2.1109378 1.9369688 -5.915841 1.0441155 6.888359 -6.0950823 -0.2856833 -5.4120417 11.3207655 9.642714 3.567862 0.06635851 3.5801666 3.618986 -7.8390036 11.857218 0.23584294 -10.528171 -5.6737056 6.6457834 -6.114614 -5.572489 -4.9399714 1.0815327 5.1102095 12.550295 -2.667974 9.042159 -2.832758 -4.3902416 -2.1409533 -1.354259 1.4720546 -0.19196448 13.44426 -0.16564347 4.5128703 7.630534 -5.317704 -9.369428 9.508728 -3.6849205 5.390825 8.34393 7.390299 -0.21142337 -2.6426558 9.2455015 8.626658 5.2148194 1.6869961 4.9161563 -2.8948243 1.4842988 0.112674996 -0.021484587 3.2486746 2.76977 1.0144185	Protectin D1 is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17S-stereoisomer). Protectin D1 is one of the specialised proresolving mediators. When produced in neural tissues, it is called neuroprotectin D1 It has a role as an anti-inflammatory agent, a neuroprotective agent, a PPARgamma agonist, an apoptosis inhibitor, a hepatoprotective agent, a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol.
162117	-2.3992221 -0.19457653 -0.533193 -0.5892571 0.07948145 -6.4372354 -0.26544186 2.0302494 -3.0732255 4.940259 7.4145007 -4.5437574 -0.35977593 2.1624649 5.511074 -5.6939597 -3.0014315 -1.634088 -9.396145 4.6551394 -7.031976 -2.849976 -2.6706138 -3.470289 -0.46367702 1.5607811 0.26240695 3.2846675 -4.338664 -5.379414 -3.2053227 -1.912164 -2.6713088 8.10068 3.6168463 3.6848304 -5.065131 5.3512716 -0.23175156 0.75614613 -0.5132623 -2.8577685 2.9866898 4.525219 -4.018199 2.0565162 5.8818474 -3.8350458 -4.5774665 3.3009734 5.016035 0.06470764 6.507466 4.293446 0.8218396 2.899652 -1.2694042 0.78184605 -2.8458815 -2.8921793 -0.37000117 -1.9725202 0.5633244 2.7358859 -6.9610186 1.9719706 1.5838562 0.37229028 -2.1152043 -0.47219503 2.156083 -1.1684932 -3.0855157 -0.7686819 -4.212642 -2.860643 -3.74813 1.2823328 4.2297077 4.8937693 -0.4555983 -0.3191137 -2.657355 2.6151066 0.9273217 -1.4188462 -2.9874437 4.4461412 2.2794244 2.2079372 -0.41089046 0.8874749 -4.606769 2.0715952 -1.4969845 1.3545767 5.028987 -2.5646422 -0.19150907 1.9651625 -2.8748555 1.0553555 -2.3126936 2.9852414 -1.4165083 -0.23347104 -2.836876 -0.9268448 0.13744606 2.0028625 -10.41981 -0.4457863 -1.4156885 -4.0213943 -0.66659164 2.410997 0.3303563 1.375395 -2.617396 7.254456 5.762217 -0.78713536 -3.369544 -3.8883862 2.9479475 -4.061646 8.128698 0.47551098 -0.23584265 2.0704699 5.1454554 -1.8254101 -1.719929 3.8439202 0.2907314 -1.6113887 4.7111006 -3.0623796 2.5680645 1.4547286 -4.8905697 0.8598212 1.569865 1.0166781 8.656205 -0.029488593 -2.305265 4.8664174 -0.33765525 -1.2869761 3.1796668 -4.4482265 -1.0970366 -1.5963584 0.36694393 -2.2243304 0.36177468 -2.2759366 1.3237455 -0.66591644 -2.085256 1.7659965 -5.3002987 2.2703364 1.1956955 -4.667175 5.6822305 4.332663 -3.4138696 0.8468276 2.9918382 1.5404645 2.494409 1.0897162 1.133645 -0.4650249 8.017207 5.2710824 -2.4834146 -3.273517 0.98531234 5.039124 -3.0014734 0.6613193 0.66209435 3.2936316 -2.8836668 2.1878827 2.6561997 0.8686159 5.4008617 6.1502304 2.6701484 0.885499 -2.0917027 -2.8985004 3.5472937 0.5337349 0.71388793 -0.83416915 -1.5667217 -7.7797327 5.6567554 5.3386626 0.75510585 1.210372 0.25687727 0.85278654 3.438448 3.107468 -4.625214 3.1066053 0.56272167 1.6903569 4.6903257 1.1519324 -1.046085 0.9394853 -2.5099847 0.3000775 -2.56466 -1.7423038 -3.6760006 2.8851178 -3.5953186 -4.301682 1.652566 0.5917377 0.7228929 2.088118 2.2466097 6.822093 -1.4738908 1.8316109 1.2363669 1.152177 1.092035 -1.0583531 -2.894154 -2.0780442 2.2141366 -2.2090714 -0.7836392 -1.9138117 -2.0610766 2.0882945 5.8375707 -1.8997492 -4.874729 0.6198282 1.7193487 2.8154066 3.3858151 2.4609687 -3.6184287 -1.8567096 2.951834 -3.998661 1.5155724 -0.7883203 4.1252327 -2.0931969 0.87202096 0.73996484 0.7279973 -1.6275306 4.519167 3.747787 5.575139 5.13667 1.4502301 -2.653263 3.1614037 10.054059 8.849976 -1.3108552 3.2758665 0.82192934 3.1488776 -4.825862 -4.7055535 -3.338092 -3.8612182 4.860312 8.741719 -2.2607794 4.376596 0.070748225 6.5670094 3.9638088 11.600519 -1.806839 4.993723 -3.376155 -0.1102782 -4.2869167 -1.3322968 4.223546 9.043694 -1.486651	Thiosultap disodium is an organic sodium salt that is the disodium salt of thiosultap. An insecticide used to control various pests on rice, vegetable, and fruit trees. It has a role as an insecticide. It contains a thiosultap(2-).
91853665	-5.1333623 7.5340257 3.8364208 -1.0784258 0.6664355 -24.48188 3.4105036 -1.29059 14.636561 5.858813 -0.2693663 -5.6384478 -11.311356 6.3960824 5.95674 -2.2181466 6.8716507 -11.836786 -29.142382 13.354591 -7.4131002 -21.268976 -14.007051 -6.198354 -10.559843 2.832855 3.9914443 7.7615204 2.2984493 -9.268559 3.2882917 -2.698746 3.7989326 11.388819 20.382738 1.5627041 -6.206633 12.728291 3.4751458 0.9322665 -12.816805 6.3261633 -1.8321171 1.0998801 -4.4659076 -0.93616205 -0.87212974 8.141764 -1.2617813 26.405792 9.536413 -3.7607033 12.989429 2.1028798 20.379892 0.39574504 -4.6479897 13.24732 -4.005087 -2.4560182 6.646802 -8.699334 2.6651554 6.643341 -8.949762 1.3872167 6.8403115 5.173244 -0.6062206 -9.256445 1.5836357 5.5590634 -15.918648 5.0309978 -0.4641074 -8.136417 -22.51512 12.9518585 -0.13802806 3.5494509 -14.570392 -9.502839 -7.3670883 4.534539 7.576849 -4.285001 10.684146 2.5611854 10.554414 -3.893044 -2.968852 0.44283998 0.13168032 6.6250987 -3.326817 -4.2689195 11.849803 3.114368 0.57134557 -5.100363 12.517617 -1.7895625 -17.22983 -1.0462453 11.489662 4.3165174 -3.0736237 0.62558097 1.7572235 7.7756777 -10.490589 6.9279675 3.0092123 -1.9362211 17.762896 -12.256904 -4.0079455 7.937044 12.569398 9.76214 10.611277 3.7994857 -12.642931 -5.252686 9.095725 -24.01379 21.812351 10.655694 -15.801583 11.282048 0.3485615 6.8441453 -17.683504 21.691616 26.1752 4.653021 5.3678374 -4.3910313 21.62216 17.648317 -8.711044 -0.8452543 3.3423474 5.957155 26.917831 -10.653864 -9.483578 20.702353 -16.081308 1.6380756 9.819437 4.8900266 -12.812775 6.424426 0.6512736 5.3769293 22.72818 11.764594 25.155617 -6.6268773 -23.945463 1.5523947 -11.513089 -1.3353035 7.2693305 -3.5855553 33.58266 11.181849 -15.066868 0.08026586 10.721077 14.841996 10.194667 -1.2078011 -3.8980582 -0.071256384 17.666183 17.514732 -4.7032676 -3.1556833 -12.701946 2.211509 -12.868365 0.8636313 1.2956055 -4.334737 1.8803234 -9.038652 4.105013 -0.87140596 9.46164 6.6308913 4.259363 7.3287344 2.013505 8.090927 2.734287 1.8105037 3.2753494 2.7564523 -0.5032168 -2.668211 6.5540447 16.956703 5.2953887 -1.0582863 -1.4932036 0.7996198 -0.3778516 8.835123 2.8107564 -3.4888737 -8.438731 -4.2764916 -6.0511026 11.355976 -3.1464233 0.00023742765 5.8595867 -6.451584 -1.9094201 0.7162114 -2.4867432 11.827966 -5.5581107 -11.029669 -12.030315 4.579763 4.4703097 6.6166463 -0.4091519 2.8203092 1.958529 1.1205621 -2.847726 2.1918821 12.063016 -1.1803274 -17.23334 -8.223214 -3.4916666 -0.7571888 -1.3175912 -3.8183095 10.302756 2.4838922 2.7574933 -8.792821 -3.6438098 -3.3998547 5.001663 4.666822 -7.2747416 8.3223915 6.8225083 10.501412 0.96533924 -17.43734 -7.24196 4.8721957 -8.380014 -7.2362556 1.8241699 -2.0619273 2.2219212 -3.9420707 8.587731 7.482526 13.269934 -3.0736754 1.0320522 -0.17266887 2.689696 1.9641334 17.748177 16.417902 -2.917447 -7.9299774 9.493308 8.814862 -1.4288244 -2.632467 4.213813 1.3272507 11.73848 -11.168976 -6.8717737 -4.6222773 14.990465 4.2665334 7.8000145 -9.090472 22.028755 -3.0892503 4.4806175 -20.073599 -3.7122016 -4.4908504 10.216393 5.3005223	Alpha-L-Fucp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide.
53433084	1.83296 1.9581279 0.701449 -6.874699 0.09327033 -4.5753417 -1.3143463 5.0501447 -4.208939 2.4386683 3.4507174 -8.235591 0.1863412 -2.5272486 -2.6142607 -4.2173724 -2.5243924 2.9274862 -6.313622 -0.73044544 -6.209953 -3.4077153 -1.4138874 -11.249078 -1.9582295 6.50871 1.0937685 7.731423 -4.634882 -4.592354 0.2540708 -5.2429266 -0.93546176 5.5233436 5.8794003 4.6592817 -4.5915093 11.151221 -3.0546741 7.4190445 -2.0174778 -7.8919 -0.19984204 -1.725519 -9.258897 -0.5048419 -1.9906045 2.334936 -0.49921125 5.4354467 6.253193 2.5444896 4.996719 5.5134363 3.8947244 -5.638859 2.4446516 -2.1560006 0.2082527 -2.6891928 -1.8554249 -9.322888 1.203673 10.219739 4.333359 0.6117784 0.42900902 -0.14949623 2.463149 -2.6053762 -0.12282905 0.15978311 -5.0095816 3.4920228 -3.0559077 -0.7189924 -1.1769005 4.0608487 0.98783076 2.085875 -5.5341434 -1.8408633 -0.64621425 5.3791037 2.194683 -1.0078878 2.3204856 3.175526 9.199752 -4.346231 0.6345842 5.929121 3.7374773 -1.0367919 -0.22898823 0.21069008 0.5767125 0.56081736 2.9228806 6.466821 4.348668 3.1652367 -3.9504695 -0.81670666 -7.5071487 4.1230154 0.4791786 0.93095875 2.8950999 7.274212 -3.9974911 4.056216 -7.315184 -0.83687043 0.84703356 -1.1675068 0.6324129 2.587476 4.3904395 8.476577 9.550016 3.3805707 -5.83852 0.0990351 1.438049 -11.486973 5.748005 9.017286 1.3363506 3.444377 10.843338 -6.9318266 -3.756861 2.6956673 4.218389 -2.2518804 3.9133267 2.6584005 12.234268 -1.4563317 -6.2297072 0.8782785 -0.1710158 5.159931 8.698387 -12.961806 -4.2335987 8.279346 -6.1494513 0.8750863 1.8870312 -0.98264164 -6.6214547 2.6258757 -3.844498 1.6630193 4.468032 8.006534 10.959504 -0.12929446 -8.057902 2.3670897 -4.3041396 -7.281177 5.195458 -0.17069393 4.2606325 7.717488 -3.7899945 5.4445643 2.0750868 7.100203 -1.4989121 1.2752756 -2.125599 -2.4239762 9.946645 4.883011 -10.668916 -12.508285 2.9113212 1.2182078 -3.4127495 1.7727283 5.9906774 3.7201457 -2.7029366 2.13583 4.107808 9.460784 3.2810488 10.992103 -3.1161056 -1.2259852 -1.9687726 0.57050806 0.7828434 6.580342 4.443533 0.81129134 -6.5233865 -0.45270225 3.106642 4.5529847 0.5534902 -7.0793543 1.8700974 0.68721783 0.7855583 0.7938775 -3.2360163 -1.7788733 2.719791 -7.5132327 0.52869004 -1.7186434 -6.764193 -1.5381877 6.5104737 -2.2364285 -2.7417355 3.6859329 -4.7674685 3.563813 -15.441169 1.3757663 -2.88907 0.8470839 -6.939893 6.633326 -0.25851563 2.0710373 -6.1071873 -3.9509897 2.034583 0.043072373 9.240337 -0.1121847 -2.3360705 1.5507562 -1.2195568 -1.7437257 2.5649657 -2.2094104 3.3404994 2.4911056 1.9620321 -1.2590157 -3.9153194 4.760096 5.658943 -0.8990108 -1.6184039 2.495702 0.26818323 -2.1964011 5.0413814 -5.6115465 -5.3330226 -3.1650379 1.7631928 -4.7091694 -0.21387199 -2.4729009 4.1587577 1.2201152 0.29228878 -5.5493097 6.100975 -2.7492976 -4.712673 -3.6703596 2.2170095 3.4868748 1.1905278 7.7077026 -1.3791747 -2.4645271 4.098503 -4.514047 -5.96427 -0.6944062 -3.0580158 -2.6430614 7.5451913 2.8692994 0.63405335 -0.013623092 5.26801 4.234696 8.773218 3.0583856 4.8194876 -1.3393204 1.1655636 -7.289603 3.9777799 -0.42151785 4.0671372 4.5592012	17-methyloctadecanoate is a branched-chain saturated fatty acid anion that is the conjugate base of 17-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain saturated fatty acid anion, a long-chain fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a 17-methyloctadecanoic acid.
70678830	4.3659916 7.2797933 4.5465264 -16.207632 5.0927577 -9.745762 -4.9868164 12.2954855 -11.951268 6.1021786 10.810703 -18.167982 1.2374976 -8.085194 -4.5891886 -8.271795 -5.3109803 10.579953 -17.59021 -2.0029132 -12.607511 -8.277732 0.15089196 -27.504852 -3.7755508 17.261465 1.7864784 14.544592 -11.672944 -10.82126 3.399372 -10.749562 -1.7535329 11.849374 12.6113405 12.2198515 -12.183793 29.242104 -5.6185675 15.636686 -5.3770556 -20.332203 -1.0777227 -3.7366645 -19.99634 -1.090553 -6.466457 8.060295 -1.5021362 15.109098 13.853722 8.018934 11.832713 11.268745 10.172044 -15.157238 5.143458 -1.8808837 1.6554856 -6.210641 -4.312429 -22.537443 4.482986 25.453766 13.185223 1.1407833 -1.840566 -2.7285733 4.5849257 -3.46967 -2.0579512 -4.6916666 -8.475749 12.567993 -5.001933 0.6676927 -0.78666234 10.961536 1.7328036 2.1690965 -15.5357895 -4.4925838 1.2190908 14.597903 5.4506955 -1.4304109 8.576039 6.824661 25.200659 -10.926458 5.87657 13.591535 10.466546 -2.4048684 3.2906327 -1.2723457 2.0163732 0.50611323 10.273831 17.137592 11.168168 10.96364 -10.253335 -1.5101057 -16.985165 10.009926 2.9312236 6.055259 7.392799 18.681616 -10.277999 12.156263 -15.524012 -3.55659 3.9910862 -3.9034722 -3.2254863 8.565786 12.448292 20.121586 23.065556 9.520849 -16.566792 -1.129349 7.397909 -27.84318 13.619791 21.908459 3.2503853 11.590264 23.57015 -13.457096 -7.667665 9.560926 13.536482 -6.1614056 9.2694845 5.743549 27.937399 -3.5677025 -14.679715 2.499524 2.501366 10.778112 23.089361 -30.33426 -10.81623 22.445593 -16.712729 3.3068833 7.3254676 -0.29670566 -12.834042 6.8768544 -11.90062 7.352031 12.601229 21.110205 29.735165 -0.79536706 -19.382885 3.443308 -12.838669 -15.703576 15.7836685 3.6313946 12.65967 18.06165 -8.807265 15.700155 7.9487176 18.50104 -3.1981559 0.7450198 -5.931517 -1.8558111 28.681425 12.3839035 -27.844143 -29.30848 2.3545144 2.623523 -9.598761 4.5651703 15.45888 9.760064 -2.9660351 1.0661213 12.001323 19.792253 5.2911477 25.406075 -7.9205346 -1.4304373 -1.5350165 3.0825481 0.49603686 15.109906 11.188585 2.8211064 -13.67722 -2.4002562 7.5254073 7.5054927 3.826995 -17.565338 1.1469271 1.41577 -0.418678 1.2831793 -7.856085 -2.4238157 11.145129 -18.432253 -0.20891714 -0.5789211 -16.435526 -2.990489 17.400736 -8.384509 -7.0348682 11.796098 -9.864348 9.730186 -36.83089 4.2746844 -10.389934 0.70773333 -14.851363 16.926281 -1.4335504 2.9686422 -13.104057 -8.626614 1.735291 0.48861784 22.300621 2.5884264 -8.886119 3.971786 -1.5425556 -7.9874215 7.527096 -5.36594 8.733866 8.040846 5.5067005 -6.703911 -8.670198 15.772246 12.451338 -2.0093536 -2.2904298 5.3764353 2.6841028 -7.5005355 12.060857 -15.7270155 -14.541023 -8.648388 3.051209 -12.10724 -0.91548 -8.550956 11.761794 -0.7530761 1.2613062 -13.824433 16.879635 -7.030541 -10.898677 -8.53984 1.5255841 4.459805 2.1581097 22.469778 -9.651676 -9.320284 15.039117 -8.660137 -10.957068 -2.4820023 -5.5348144 -5.0631905 19.14181 8.138612 2.8191795 0.19039083 13.937583 11.594635 17.799683 4.737437 12.989226 -0.6688113 6.7546134 -16.668024 11.6319 -1.070398 9.715813 11.190648	N-(tetracosanoyl)eicosasphinganine is a ceramide that is the N-tetracosanoyl derivative of eicosasphinganine. It is a C20 dihydroceramide, a Cer(d44:0) and a N-(very-long-chain fatty acyl)-sphingoid base.
33032	-0.5685035 1.8931581 -1.6388478 -2.260773 -0.8506908 -3.689179 0.37841538 2.3290865 -1.2306273 0.46866247 0.6083164 -4.3258085 -0.12024742 -0.82222414 -1.397145 -1.8927754 -0.028304037 -0.4725229 -4.4256043 2.3873658 -2.410093 -3.1822312 -1.3805377 -3.3269734 -0.86688215 1.3242027 0.6234557 1.0331582 -1.9248602 -3.465902 -0.7417234 -1.0355053 1.7744446 3.4922643 1.4312973 2.5634696 -0.98613244 2.8992968 0.7247498 3.8875325 -1.8482598 0.6813444 -0.44976813 -0.7409948 -4.3398976 1.0560243 -0.6637883 1.2518765 -1.6457312 2.2228458 1.6830056 0.91332257 0.15562707 2.4094307 1.6078515 0.35790992 0.41534933 -0.13264203 0.26552773 -1.5685074 -0.33698165 -3.0666971 2.7506773 3.721232 -2.699777 1.8904376 1.8210511 1.1304214 0.38984632 0.8149985 1.7496159 2.5065274 -2.67008 -0.032878816 -1.6372216 -1.1456063 -1.5671064 0.8884705 0.26597607 2.4346807 -2.6664088 -2.3688774 -0.4432005 2.225706 1.6708848 -1.9502622 -0.76370126 2.383717 2.0284867 -0.22369653 -0.73400337 0.60960287 0.08126773 2.0784488 -0.26378146 0.8635232 0.4332295 -1.2279439 -1.4753106 0.11087614 1.4586743 0.55173606 -2.0616124 -2.132694 -1.3710395 -0.30679268 -1.3732641 0.3994366 -0.5403641 1.0410056 -0.98744595 -0.8004379 -2.7009044 -0.35486376 -0.31060398 -0.8842307 1.6442001 1.9926648 1.0798486 2.873344 0.5711256 0.5949205 -2.8916948 -0.84471166 0.060731962 -1.5108722 3.1230335 3.504811 -1.3547896 -0.35914284 3.351518 0.4509323 -2.0378428 1.2867665 3.1217527 -0.14791074 -0.6436672 0.6728569 6.5856 -0.27964526 -0.8104104 0.32570404 0.5183828 2.7356405 4.5118356 -4.9132447 -2.4579678 2.6042826 -1.889076 1.3551894 1.1239674 -0.9513857 -3.6133113 1.0200667 0.15255857 1.3756274 4.178986 2.7028284 3.1156611 -0.64603984 -4.123837 0.48565114 -0.8257661 -2.118661 0.29717654 -3.124658 5.231639 2.034805 -1.7207416 0.45875117 0.067387976 1.7272714 1.5824319 0.32128942 -0.43717492 -0.5453209 6.015871 2.8015695 -3.1477818 -3.98529 2.3488965 -2.0126226 -3.751737 0.76974463 3.3995273 2.3928678 -1.9144561 -0.45909756 1.7329316 1.8754227 3.5665812 3.2275038 1.3536664 -2.1794555 -1.4257712 1.0649359 1.6661128 1.7369947 1.0446715 -1.527421 -3.6711116 -0.2646098 0.7583773 1.9383498 -0.33022168 -1.1469171 1.8142307 0.3636931 2.1805863 1.7192237 0.7970592 1.1936463 -0.09985215 -1.152047 2.6715975 -0.1539048 -3.0275285 -0.98050237 3.4589396 -0.17176819 -1.3130257 2.114182 -2.764174 2.8487992 -5.1873517 0.28788346 -2.279536 2.0393448 -2.8554897 1.9726232 0.38786584 1.986546 -2.784302 -1.7913435 0.52258706 0.85576093 2.504703 -0.16376746 -1.2749006 -1.0575584 0.19912042 0.077838495 -0.6361763 0.4944108 0.5404279 -2.6717336 -0.43726587 -0.8100096 -2.1234455 0.116637975 3.4503136 0.90313536 -1.7259319 1.4319729 -0.9109228 0.23079142 3.4019692 -2.51001 0.040518075 -0.39508912 0.073241696 -3.2730937 -0.14938582 -0.25595134 0.6827436 0.5636431 2.669153 -0.32488295 2.056876 -2.0767448 -1.8455268 0.5856439 2.4840515 2.2768447 2.3472004 0.93132526 -1.2592269 -0.70747334 -1.2198621 -1.3489935 -3.195524 -0.16135523 1.2930485 -0.2961393 2.6781158 -1.4531397 0.45932212 0.25583398 2.4612036 -0.14600296 4.76486 -1.7439846 2.5647366 -1.5792749 -0.99044836 -3.5201766 0.7940337 0.0026969537 3.0443602 2.1621575	L-glutamic acid is an optically active form of glutamic acid having L-configuration. It has a role as a nutraceutical, a micronutrient, an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is a glutamine family amino acid, a proteinogenic amino acid, a glutamic acid and a L-alpha-amino acid. It is a conjugate acid of a L-glutamate(1-). It is an enantiomer of a D-glutamic acid.
56844239	-0.27290237 5.06877 -6.0219364 -1.3785518 2.0506856 -2.2328122 -6.731483 4.427617 -4.5158014 6.075045 5.5670447 -8.603006 -0.8467467 9.441094 3.7788658 -1.9481843 4.563054 0.056018382 -12.977201 4.9027 -3.523281 -3.3425832 -5.563554 -7.006155 -1.7344075 2.8854961 -2.5151517 7.3940387 0.33283806 -8.60017 4.989536 0.9458327 -0.8804109 9.044429 6.988426 1.8804542 -2.8312304 7.6207485 -1.3607174 -4.300254 -3.1067972 0.91859245 2.337098 -3.4550197 -2.4085877 -0.31724033 5.3482866 -4.6429505 2.0938284 4.058126 4.0802155 -5.3133135 5.4221964 2.8119402 -0.6993269 -0.32953086 -0.25718737 -3.9118717 -4.4574437 -3.1982362 -4.2569203 -0.93808806 0.98903006 9.348167 -3.005358 -0.9008439 0.21505971 -1.1822245 -2.0430646 0.38578814 -1.051453 -0.7985963 -4.0958347 0.97892344 -0.71726835 -0.8490748 -2.3179984 7.943887 9.3354225 5.0424566 -1.8994597 -1.8901557 0.28159082 3.8904455 1.472754 0.038971 4.779235 -0.1361421 8.638514 -5.1648145 -1.5271292 -0.45482805 -2.0438619 -2.433187 -2.77711 2.7409735 -2.9408362 -0.9922865 3.3172166 1.2149682 -0.59016967 -6.8450336 -4.494732 0.2205742 2.3550992 5.2239146 1.5257459 -2.786609 -1.6630559 3.533071 -6.4994564 -0.44249135 -6.726732 -5.858817 9.402826 -4.199897 0.29376602 5.5909543 1.6804152 7.321714 4.904865 1.6679832 -5.472972 1.7918535 7.120204 -11.081093 10.083989 7.8063397 -0.5470274 6.048386 8.588019 -1.5129659 -11.649986 5.2032003 9.347196 2.8228474 2.8265104 -0.6741666 5.0090046 4.0180497 -4.798333 -0.28451535 -0.2151457 3.3638554 3.9079995 -3.1771936 -1.2279192 5.191905 -8.93189 1.7613683 4.9716816 -3.4226077 -9.670999 3.3344452 -2.9807825 -4.275588 4.4257007 0.6170056 4.560665 -6.7096887 -3.9904659 -1.108236 -9.4683075 -2.7198944 2.9560363 -4.420729 10.772601 8.849505 -0.3753379 1.5668104 1.8463849 1.5195761 5.9139156 1.3144897 1.7303925 -3.6723115 3.9421253 3.459827 -8.089862 0.82848716 3.3047879 -0.84227383 -5.137883 -1.2538079 5.181221 -1.7267959 -1.8961937 3.8336265 -1.5018632 1.1003187 7.858713 0.51299316 -0.758109 1.2016749 -1.4697831 -1.4384829 -0.75436825 -0.7858403 0.66337323 2.5741334 5.663344 -5.171997 1.038217 0.21901599 3.1654358 0.58508974 0.48243675 -1.0215275 1.3464721 1.2123585 -1.3833089 5.4083967 6.5894527 0.28714246 6.045396 5.031391 1.28246 4.2875743 -3.5018632 -1.1216521 1.1571705 -9.728653 -5.3575306 -1.0824411 -7.2566357 -2.882408 2.744754 -4.2047634 -0.30268514 -1.7749242 2.0567741 4.136337 -0.029149044 -1.1107308 -0.3902651 4.814829 -1.3681519 0.75000656 0.3024683 -1.01241 0.44786528 -6.0512967 -2.7850058 0.18515266 -2.3189418 -0.40955222 4.7943573 2.4538274 -3.0864348 2.3693917 5.8157687 1.1310357 4.984194 4.3524513 -2.6847541 -0.50478995 5.0720377 -8.4469 -0.84304297 -6.4064927 1.3734878 -0.9287588 -5.101774 1.9802601 -4.470436 1.776989 0.41175693 -0.7206765 4.7825103 7.8252845 -1.5343096 -2.7402139 1.5145309 6.6663036 11.088571 -5.2713175 -0.40857482 1.424414 -0.44100016 -5.217802 -9.997127 -6.3600607 -3.7509384 4.797907 1.6444906 -3.1005752 3.9858165 -2.2944515 5.320331 1.5965664 1.6588323 -0.8673136 8.383369 -2.7825851 1.6717743 -9.671476 3.5745547 3.2073388 2.6694822 2.4174902	(R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine is an imidazochromene that is 1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine bearing additional 3-(dimethylamino)propyl and (dimethylamino)methyl substituents at positions 1 and 8 respectively (the R-enantiomer). It is a tertiary amino compound and an imidazochromene.
25271613	2.7134717 2.9910002 1.5425012 -8.406144 2.6490366 -5.8044515 -1.8593898 7.923224 -6.5181465 3.8035457 5.4327183 -10.841945 1.5303416 -5.452734 -2.7417614 -5.17913 -1.9453837 6.679082 -10.045583 -0.99442005 -6.1016083 -5.529109 0.41223168 -17.064768 -1.8237904 10.139978 0.999716 9.750241 -7.2428813 -6.617758 0.4577307 -6.2646303 0.15192595 7.1496105 6.321983 7.825772 -6.735199 18.377575 -2.4739382 10.65047 -3.8318844 -10.509163 -0.19515356 -1.9933047 -12.455589 -0.14407557 -3.5959325 3.548892 -1.0814674 7.9547467 8.211546 4.814708 6.7020526 7.7905264 5.4427533 -8.597975 1.8801844 -2.3516874 2.0497077 -3.2099757 -2.4537487 -13.293705 1.0031395 14.731083 6.9874845 0.55395526 -1.529421 -0.8809447 4.137442 -2.2608473 0.3916774 -2.4683905 -5.118236 7.538538 -2.198083 -0.5057462 -1.3933858 6.189313 1.588388 1.706592 -8.290078 -3.8368266 0.3184184 8.795095 3.2942932 -0.8811834 2.817876 3.9678197 13.404808 -7.118166 3.0008993 9.240521 7.2744665 -0.37505135 1.0019908 -1.8138322 1.8725855 -1.5679164 5.8028975 9.166602 6.2932625 5.295197 -6.4426684 -1.336933 -11.347778 6.5470266 1.6376295 1.5356302 4.7529078 11.377067 -5.1197877 8.015054 -10.189149 -1.8352439 1.4090948 -1.3851384 -0.21612579 5.2565155 6.370297 12.117911 13.582542 4.699545 -9.034891 -1.8687084 4.007633 -16.81499 8.277937 12.183496 1.7356668 6.8006577 13.916979 -9.158311 -5.0313125 5.3484874 8.217687 -2.8185854 6.085714 3.881843 17.228937 -0.81091493 -8.299981 1.9466469 -0.0038791578 6.6396 13.185686 -18.544605 -7.21982 12.975063 -9.040404 2.24568 4.240076 -0.38259178 -7.641871 3.1513062 -7.114667 5.1834764 7.988782 12.277823 17.830297 -0.686548 -12.706855 2.8109741 -6.869505 -9.16607 8.840498 0.8847717 7.339968 12.0133095 -5.8917546 8.896037 4.737832 10.074007 -0.66513693 1.5163343 -2.9280336 -0.6579771 16.978016 6.392333 -15.477214 -16.025698 2.7571936 0.8872592 -6.698258 1.8053242 9.623688 6.2802916 -4.222578 0.7628694 6.0356054 11.474107 4.1889133 14.972932 -3.4188616 -0.8385185 -2.0712173 1.8222058 1.771477 9.179032 6.966345 1.1767553 -10.639406 -1.4540123 4.1257663 4.656971 1.2609226 -10.7687 1.6943576 0.92842114 0.04708662 1.2664037 -5.066806 -0.9718313 7.240183 -12.066984 2.1641636 -2.093664 -10.271813 -3.5789962 10.653447 -4.4687896 -4.374839 8.895213 -7.5044546 6.407346 -22.17122 3.414132 -5.869428 1.3818552 -8.911838 9.067095 -0.054023318 2.2243683 -8.172627 -5.7008533 0.20907931 1.0930398 13.6734 0.76255167 -5.8348494 1.9249256 -0.95768356 -4.069186 3.053961 -2.0963352 3.5753496 2.9759135 3.8766084 -3.1040096 -5.655046 8.233126 8.2567835 -1.406563 -2.914636 2.262799 0.8442223 -3.5907545 7.8438983 -8.999091 -8.450986 -6.5387173 1.6265537 -8.574532 -0.46303168 -5.3160644 6.0652266 -0.12375459 0.96172476 -9.361142 8.744787 -4.3770113 -7.323976 -4.412948 3.462221 4.649733 -0.28983253 12.6776705 -6.423502 -5.5296574 7.311696 -5.730019 -7.5056276 -1.0778607 -2.5466673 -4.3503156 9.267197 4.447098 2.9402745 -0.5526484 7.927415 6.0190296 11.272265 2.2952824 6.407416 0.21545693 3.9946673 -9.368546 8.428884 -1.1874557 6.3738484 7.5777726	3-oxohexacosanoic acid is a very long-chain fatty acid that is hexacosanoic acid carrying a beta-oxo substituent. It is a very long-chain fatty acid and a 3-oxo fatty acid. It derives from a hexacosanoic acid.
123627	-1.8123717 4.522374 -3.3120205 -3.3093767 0.7364818 -4.7671404 -7.868225 3.7216501 -1.8959894 0.4048188 4.57481 -6.5260115 1.7623605 6.8975315 1.5178924 -2.0800164 2.0956132 1.7782729 -9.397533 4.274254 -4.5309706 -1.6834376 -0.34027424 -6.028833 0.19712335 -1.2200438 -0.8120265 5.3198166 -3.162816 -4.704416 -0.33625054 -2.1547346 3.489219 4.933338 0.05617188 5.4037075 4.2485514 1.6081154 1.5937672 0.3297648 -2.907761 0.58053344 1.0194117 -3.9638608 -3.1148436 -1.1728604 6.653161 -4.418646 -0.4643051 2.0478158 5.899639 0.8490469 3.6125638 4.030693 -1.1066818 -0.26275206 -3.4486182 -5.277169 -4.467587 -1.2684035 -0.39843863 -1.9370763 0.13578871 3.3230193 -1.6338339 1.97823 0.13725276 1.208972 -1.1424417 3.799456 1.8446233 0.85666686 -1.2516987 -0.98897815 -2.6435835 -0.45453274 -2.8673959 4.070642 7.0261145 7.087477 1.6470298 -3.5900247 2.03453 1.4358215 -1.1357577 -1.0372034 1.0725135 1.1985142 6.9575877 -2.6783965 -2.7507153 -3.9327857 0.6475482 0.8618622 0.6893886 2.6834285 -0.07553598 0.54208887 -5.0764956 0.5415812 -1.1983553 -2.9847784 -5.6192718 -1.4714831 1.434447 0.4449553 1.1727444 -1.4955462 -1.0421016 3.0354912 -1.0995454 -3.7053065 -3.589927 -3.558808 4.3436265 -2.1258113 3.7076163 3.0724702 1.7236202 4.8599014 2.2618208 -3.2493715 -4.9869003 -1.6513443 4.9455733 -3.4724743 6.125306 4.379431 1.6069623 1.877496 5.7765927 0.58344316 -8.754791 3.8303444 7.89568 3.558849 -0.12536582 -2.2793558 4.8131447 5.4397173 -0.88476026 -0.8987073 -0.4942971 2.2280564 7.668561 -7.63187 -2.7942705 3.938382 -5.5667157 0.7925998 6.3371396 -3.1832438 -9.703515 0.6794326 -1.158754 -1.1732277 4.877277 1.1914933 0.6688797 -4.8177066 -1.4890053 -0.61438286 -5.9744816 -2.2944038 4.534957 -6.3742332 10.773983 3.7332044 -4.103675 -1.6808811 -0.050648432 -0.71705604 7.3113117 -1.4602447 2.2348902 -2.189714 4.5210285 0.058438405 -3.1071966 0.5020327 6.0497284 -1.1081195 -3.753233 -1.4049394 4.5225897 -1.1655734 -6.6387024 4.077679 -1.3759813 0.41866124 8.630509 0.035512745 -0.81308055 -1.190146 -3.7687562 -1.9991556 0.85764945 -2.7539797 -0.2803029 -1.2332991 1.592958 -7.679969 0.22499686 2.4285452 -1.3219182 2.758062 1.8577659 -2.4204276 6.2883472 3.3126025 -0.99489325 6.1301823 4.071459 3.679382 5.005908 2.0015583 -2.8490539 2.4961314 -0.9960143 -1.5235131 2.0696456 -7.899406 -7.2600327 -1.0424519 -6.5589414 0.37544274 4.430767 -4.697098 1.8818676 -3.598376 1.8715142 7.1659956 1.6956074 -2.7682238 -0.8235272 0.8746857 0.07746826 1.2399023 0.25854066 1.3215058 0.4113009 -5.686048 -3.903781 1.3852444 -0.30036718 -2.9293184 5.72017 1.832007 -4.958472 1.1043049 3.6062973 4.93662 4.4591784 -1.6586082 -5.097801 -1.0609876 3.706734 -3.2824185 1.150581 -6.1057253 0.03162711 -1.5288415 -4.914079 2.819978 -5.4956007 -0.7632841 -1.3818516 0.6992663 1.3150041 3.4063525 3.386736 -2.140034 1.5060953 7.4727087 8.098984 -5.200618 2.2509668 4.095 -1.6929916 -1.1037079 -6.0626426 -4.277058 -3.1112494 5.3816833 3.011436 -1.286786 2.9872482 -1.3935649 2.1515472 -1.0382465 2.7565095 1.153666 5.0915456 -4.7338057 2.233093 -3.3103883 1.6458743 2.300416 1.4329895 3.1323986	Clofencet is a pyridazinone that is 1-(p-chlorophenyl)pyridazin-4-one which is substituted at positione 5 and 6 by carboxy and ethyl groups, respectively. It is used (particularly as the potassium salt, known as clofencet-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It is a member of monochlorobenzenes, a monocarboxylic acid, a pyridazinone and a biaryl. It is a conjugate acid of a clofencet(1-).
91854016	-2.473086 9.060895 3.8149328 0.7069978 0.9869939 -23.517277 1.5918518 -1.5581402 13.994326 4.8553 -1.8404897 -6.617128 -12.596147 10.228739 5.8668933 -2.0902188 6.535412 -9.579762 -29.627861 13.274895 -6.9788747 -17.413855 -12.299106 -5.0053973 -11.116629 4.0666933 0.74234414 6.6640787 2.0911772 -6.2237673 2.781263 -1.2149478 3.7310088 10.568165 21.284744 -1.5454274 -7.3204303 11.366508 1.3778282 -0.259602 -14.072774 3.8554518 -2.4797394 1.4644194 -3.2876773 -0.19473931 -1.7519473 7.5597324 -0.97273296 24.258024 7.0344086 -3.7953382 11.28777 -0.18585485 17.113512 1.5685214 -5.55658 11.002742 -4.8859863 -2.3024077 4.0903363 -8.406271 0.6709246 7.08564 -6.5765257 -1.2101767 4.2092996 6.669726 -2.1652143 -9.450872 0.81181085 6.1342554 -11.330371 5.10785 1.1147488 -8.250259 -18.61086 13.8688135 -1.067645 3.2630372 -10.334093 -7.995366 -5.7539887 3.5245492 5.7230387 -2.19698 10.587945 2.2487738 8.604624 -4.671019 -1.408101 -1.2460623 -1.3708739 2.5370522 -2.0923624 -5.953629 8.888749 3.8347085 0.91852915 -4.1941648 11.706762 -1.3611127 -15.334583 0.42093456 12.826932 5.2974343 0.12071468 2.5630298 1.5422755 4.3662477 -8.292191 7.649878 5.7863216 -2.903495 17.805544 -11.689727 -4.291434 5.236477 12.103167 8.960187 10.887733 3.4761152 -14.536292 -4.0099754 6.1617184 -22.603909 18.678143 8.196318 -15.647877 8.482748 -0.029915199 3.683322 -12.966013 18.30114 25.591312 5.2208843 6.9581103 -3.8168442 15.558931 15.477237 -9.631657 0.10737615 4.8463845 3.908956 24.788576 -5.6152415 -10.129211 18.661016 -15.108994 3.0264745 11.298719 4.839766 -9.861282 4.040581 -1.4061089 7.575856 21.881754 10.5913 21.300768 -5.733671 -19.566204 1.6336334 -9.132032 0.058292836 6.408513 -2.7186198 33.10289 8.377093 -10.970743 -1.0509584 9.313997 13.077894 8.681296 -3.1682835 -3.5427978 1.5628618 12.626968 12.5755825 -2.791184 -1.6714243 -13.829513 2.601103 -11.559106 -1.4532721 1.4765987 -5.1120043 4.7226324 -10.649267 4.6356783 -1.8965982 7.0353284 6.294273 2.5526352 8.37698 0.8776435 8.903967 1.2865801 0.91781694 2.3850808 2.2426984 1.8737879 -1.7128055 6.9108253 15.00337 7.1164346 -0.8840438 -4.0894313 1.0431271 -0.4092935 9.2084 2.476845 -2.324623 -9.482252 -4.5672565 -6.576528 9.719685 -0.9182108 1.2447572 4.7062917 -8.211952 -3.1413772 -3.7923524 0.9938002 11.367274 -4.7188087 -12.615518 -12.252956 1.2888331 6.2907147 4.516444 0.5782281 3.2498071 4.3481855 3.3641632 -3.9011886 1.1840212 13.414605 -0.8013664 -15.215281 -7.004737 -5.358381 -3.0793128 -1.8223312 -0.8745746 9.686994 3.329104 1.8517839 -8.347532 -2.108128 -3.5362334 3.7633185 3.5211272 -8.536939 8.346976 8.883628 10.801137 -0.1716196 -17.846174 -7.4030914 5.521812 -9.954629 -6.0751324 2.648861 -1.1024252 2.7689176 -5.030993 9.094913 5.82149 10.814197 -0.852202 1.0682517 0.4093732 0.43037328 -0.43485457 17.497955 16.265364 -0.85585326 -7.972148 7.7258167 7.56018 1.811006 -5.332975 2.430099 0.4259917 10.704378 -10.709496 -7.589761 -5.2742386 13.965557 4.393189 3.6192281 -7.444957 19.848242 -1.6456566 4.604843 -16.34386 -1.9311459 -4.5845556 8.1173 3.9864538	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpN is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-amino-2-deoxypyranose joined in sequence by (1->2) and (1->3) glycosidic bonds. It is an amino trisaccharide and a primary amino compound. It derives from a beta-D-Galp-(1->3)-beta-D-GlcpN and an alpha-L-Fucp-(1->2)-beta-D-Galp.
70678873	-1.5543013 11.165603 1.2772032 -0.53717273 2.0503504 -21.725607 2.4101944 6.4205337 12.700333 4.7828565 5.7613974 -7.0146437 -7.0472565 9.386375 3.1123939 -4.2655916 4.799721 -5.4234905 -24.633614 12.235613 -11.509477 -17.959343 -13.987085 -5.5798974 -9.762958 0.77407014 1.3347218 9.399274 -1.7862024 -11.325913 0.42119366 -3.198457 3.4896204 9.681025 16.996092 4.023149 0.04235801 10.246089 0.3744157 -0.5602809 -8.622992 7.506805 -1.2286202 -4.460397 -8.625084 -0.34910816 3.279896 4.1611056 -1.2249647 12.059337 15.380458 -4.07589 10.227511 5.4521284 16.058548 -4.540397 -3.7980602 2.905753 -8.183961 -3.619759 5.610212 -5.0119896 5.2267957 5.890133 -7.37001 3.814827 6.524411 4.153287 4.5719833 -5.6320076 2.975554 5.7749443 -17.10107 4.3649926 -2.2845516 -4.257472 -20.453667 9.923434 3.3269517 5.2337832 -10.952652 -11.1752 -3.8959687 3.441936 2.3687453 -4.306283 11.773836 5.271104 10.725575 -5.0564485 -3.9175112 0.0682061 2.9055204 5.8165607 -7.974077 0.32063422 12.600338 -0.712631 2.812896 -3.0820749 8.836973 1.9657211 -15.680946 -2.0862644 6.0266414 -0.6210919 -0.45718938 -4.146965 2.348946 13.165208 -12.47439 -1.3342786 -2.9530287 -0.4654169 16.786705 -5.1638055 -0.9171715 2.1114197 11.860892 8.453052 11.724052 0.23585911 -16.90532 -3.747635 11.007858 -19.965271 23.195066 12.481977 -6.0459557 14.592043 4.6731215 5.86882 -18.944662 18.480902 24.112429 2.8103325 8.700096 -1.555993 20.48773 16.998575 -1.078165 -4.119087 1.3205448 8.322209 24.907675 -10.33213 -3.7538962 22.295488 -14.513809 0.2091092 10.311783 4.325446 -19.62051 1.6903023 1.1860307 3.3585057 18.776031 12.048144 18.79422 -7.9397826 -16.130507 1.8235703 -17.585716 -3.732558 6.677565 -8.953782 27.236664 9.70185 -17.117619 -1.5014191 9.68063 11.935808 10.326335 -3.4335709 -2.3516595 -4.659951 18.8123 12.649555 2.4953501 -0.09636098 -6.807085 1.7044324 -9.928237 -0.8122292 3.1664925 -4.8077703 -1.1425223 -4.2884564 3.0374324 -3.2257035 11.2785 7.388816 5.2313933 2.1949136 -3.3950024 5.4021745 4.7975597 -2.1594558 -3.1641605 1.0699178 -6.321382 -7.631936 7.009859 15.777272 6.691449 4.5637703 1.824135 -2.0542479 5.388694 9.4272 2.9537244 -2.2081718 -5.1344843 1.7331142 -3.9716244 7.9953685 -1.6974394 2.8668158 6.8651404 -3.005569 -3.120966 -4.9824467 -6.1820736 5.8607883 -7.2114077 -9.993901 -7.8554215 0.21850972 1.4853958 0.88984627 -1.1901833 6.2994013 0.1666896 0.22140834 -3.0404973 -0.7903842 10.627878 -2.6261213 -10.3250265 -6.478568 2.559684 -2.8050444 -4.065364 -6.2996817 9.333026 -0.6148933 4.2390018 -5.0018725 -2.6280437 -2.8241878 8.0792675 5.8820214 -0.21948677 4.810429 1.8993406 9.906707 0.7819814 -15.081646 -4.896503 1.8962651 -3.9227715 -4.3766575 -1.3555743 -1.914754 1.9764482 -3.9219286 3.7016997 5.2724223 9.020894 -3.7283263 2.0939229 1.4035566 6.5331635 -0.69762975 16.253601 10.936498 -0.06412935 -9.405654 4.632991 7.098238 -0.42344242 -6.1663237 -2.7045965 2.0616174 9.557381 -10.73698 -3.826014 -6.4219794 10.131024 0.9194697 7.9019156 -6.4808154 17.943417 -7.1287265 3.5991738 -14.808187 -6.973153 -0.67162704 6.6458287 7.108772	UDP-N,N'-diacetylbacillosamine(2-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-N,N'-diacetylbacillosamine, having an anionic diphosphate function; major microspecies present at pH 7.3. It is a conjugate base of an UDP-N,N'-diacetylbacillosamine.
439948	1.4312574 7.0194592 -0.28266376 -4.0464287 0.5259025 -9.091418 -4.1739435 4.34158 -0.2776003 2.349006 9.057713 -8.478217 0.6634688 3.1152403 1.6611562 -0.9975538 -1.3070397 -0.22755873 -8.442902 4.705373 -7.1483536 -7.8809886 -1.5438377 -5.391729 -3.2796361 0.98149335 -0.12743074 3.939619 -3.248258 -4.168181 -2.8101587 -3.4227083 3.182419 2.940623 0.68153036 5.633476 -0.98960936 5.4222784 1.6964518 4.678473 -3.5857315 -2.9107177 -1.1585217 -2.1379697 -1.2912049 2.2609954 5.404628 -2.5524192 -3.5864673 2.3362226 6.486686 -0.389571 1.4548926 5.38913 2.3799317 -0.731394 0.018244535 -0.8035889 -4.5420847 -0.6482466 0.050495923 -2.0033915 1.6335982 0.9020219 -0.25952324 3.212972 4.489945 3.8206015 -0.40184236 2.1979659 2.4722886 -2.5750182 -0.5166072 1.3580384 -3.3975055 -4.5251164 -1.4788157 3.8921585 8.2319765 2.2574196 -2.2187657 -7.0956836 -2.2763386 0.7971473 3.2925584 -4.02108 -1.5386935 2.5425906 4.0569253 1.7179053 -0.7861757 -1.0366292 -1.5836482 1.4487507 -1.8041828 2.2855399 4.2867455 -3.1608706 -4.341983 0.92066425 1.0112681 0.42602 -4.0066686 -2.4813268 -2.4831207 -1.6769613 0.54355264 -3.5148609 4.047203 -0.8754142 -6.952957 -1.7782217 -1.8748914 0.9383228 1.7681106 -2.125346 -3.0831633 -0.7960566 2.5399654 5.7100544 4.497244 -0.46029365 -6.7764187 -6.9241695 6.1794286 -2.882414 5.613186 6.4535675 -2.59889 -0.054951787 0.5610293 -3.556108 -5.8911223 2.8290272 3.748706 3.3583195 0.77382296 -6.916522 8.208136 1.5561244 1.7492845 -1.1235358 -0.97515464 5.2808247 9.624786 -4.8849683 -1.2733759 7.342962 -2.8780782 0.5424033 4.9494243 -2.5564175 -7.250148 -2.414879 0.2972996 2.9531467 6.4478016 2.512272 -0.41967875 -0.09070303 -4.801957 1.0768278 -4.0624495 -1.8304724 3.2873714 -5.1749134 9.046654 4.494308 -5.344594 -5.46538 1.9756957 3.3642213 5.2541685 -4.992906 3.695915 -1.3025141 11.991268 4.258851 -5.2759266 -0.7129729 3.13237 -1.7440114 -7.5887303 -2.3445652 2.6023235 2.756203 -5.6699 3.3735986 1.8592404 0.8474526 6.087455 5.0517783 -0.10767725 -3.6312616 -9.085511 0.32620588 1.7855741 -0.5084528 -1.2076483 -2.9716487 -5.6844335 -5.7035174 3.741567 2.741537 -0.3487842 -1.6716499 2.55211 -1.5064769 4.4465637 5.1698947 -2.5822651 5.1691933 -0.97882354 3.1924686 2.6419265 -2.1656272 -2.674048 0.68100816 0.28810412 -1.2347246 0.34047058 -2.4348648 -4.8560658 -0.63530356 -4.4601073 -2.0414004 8.5978155 -5.3226986 0.058098655 -4.1457663 1.1235247 8.764016 0.37803018 -0.7594859 1.0025709 1.640773 -2.7101736 1.7104367 2.6605272 0.6549029 2.9665763 -4.879466 -3.441312 1.4726062 2.6294825 -2.652339 4.6150618 0.22100478 -4.703245 3.189118 1.0882355 7.393933 4.738125 -1.105003 -7.259093 -3.2482104 5.723855 -6.8310328 2.3070836 -6.0113626 2.6569 -5.071058 0.38921666 2.652589 -3.4816942 -0.5359421 2.1825206 2.7540731 4.536736 2.5261629 1.7135049 1.271858 5.1406617 9.208165 10.630868 -3.3132675 5.660202 1.0501502 1.494506 -1.8156319 -7.9804287 -4.480731 -4.380242 3.1936135 7.4626737 -3.7927513 2.2852502 0.12017365 3.1608615 -0.7061235 8.790863 1.1729964 3.9264114 -4.797408 4.3819447 -2.3584075 0.42058504 -0.88182276 3.811407 2.209758	3,5-dinitro-L-tyrosine is a non-proteinogenic L-alpha-amino acid that is L-tyrosine substituted by nitro groups at positions 3 and 5. It is a non-proteinogenic L-alpha-amino acid, a C-nitro compound and a L-tyrosine derivative.
118797936	0.818322 13.395255 -0.1966013 -4.035883 5.382591 -19.081856 -7.2673545 9.420297 4.649246 6.330398 8.728995 -13.807934 -1.9578812 12.456089 5.7227893 -2.8479593 2.9046254 -1.2637445 -23.91233 9.56445 -10.972902 -9.326956 -12.994219 -7.0566983 -7.4523444 0.7224611 -2.699668 9.39147 -1.6636958 -8.994991 2.326127 1.1484957 4.3544846 4.478816 11.170808 1.0896121 1.6014787 8.717217 4.0021377 -3.137072 -7.8427896 3.5429153 -1.9243708 -4.478261 -9.0188675 -2.6152937 5.181759 0.2172157 -0.23228487 8.529177 10.948819 -1.5768983 5.0793023 6.083879 7.127785 -2.8519711 -3.1939168 -4.2855473 -7.023657 -5.7620645 -1.7672895 -5.506392 4.7544413 6.705278 -6.450658 2.3079882 1.313136 1.5938524 0.763504 4.725521 -0.18589199 2.9233873 -9.491719 3.5690715 -2.6121347 0.89666414 -11.126578 10.841915 4.0050254 8.142845 -2.862723 -5.6158957 1.6838369 4.6260915 -0.7496247 -0.92943615 9.375653 1.8280811 9.886066 -7.946681 -3.1449482 -6.1558833 1.2982211 -0.79991376 -2.9404976 -1.072713 6.4653015 -1.0267725 -3.8691173 -1.6240498 3.498289 0.53052473 -11.434949 -1.7229664 5.622919 -1.5059326 4.6919775 -3.1458726 2.9408073 7.749842 -7.569322 -2.673602 -4.908589 -3.4398417 13.224443 -4.7686863 3.0331283 1.9152951 11.43465 8.384278 8.771434 -1.2080368 -18.719202 -0.7286205 10.840236 -11.7012825 18.223768 10.0307865 -2.3468752 7.150087 6.977811 3.7705936 -12.364092 11.4139595 19.91178 3.6371953 2.7891886 -4.139062 13.221164 10.537344 0.7602061 -2.0057902 3.649681 8.8147135 19.204695 -11.005017 -4.486591 14.552689 -15.805424 2.803783 14.664098 -1.8735577 -19.50936 1.2775997 -4.7747188 4.695608 14.349568 10.27379 11.303979 -8.488523 -6.4245405 -1.0321959 -12.468437 -5.8475294 5.1407914 -10.039659 26.272478 6.5512686 -5.5616403 -3.7823508 2.8005502 1.7076918 12.083896 -5.350845 2.7182803 -3.724673 10.567478 0.7008903 -0.5638209 0.018634066 2.1898959 -1.2607358 -5.57082 -5.3036094 11.750278 -0.99303097 -3.6128197 -2.9133546 0.027465925 -3.1536143 14.836526 1.8028365 0.8486703 -3.303602 -5.7803397 2.8411043 -0.3677842 -4.1202245 -2.0090723 -2.6689003 -0.909522 -9.957149 7.257963 8.666897 4.557029 2.5513709 2.2452426 -5.128628 10.02872 9.020454 2.6586173 5.2679553 -0.31620264 6.2972283 0.37930536 9.763254 -0.48623025 7.2045994 4.0201015 -4.510329 -1.4651936 -15.878293 -7.2495513 2.5405045 -10.660146 -6.3073378 -1.1276374 -4.0082293 1.9242557 -3.6509664 0.57821757 10.973249 -0.67455834 -1.9938488 -2.814337 2.464481 7.576514 -0.89733654 -1.6220409 -3.9769158 1.2975937 -6.14695 -4.2774253 -0.7983872 5.770527 -3.023789 0.13314076 -5.8168 -3.315199 -2.1646056 5.453204 7.948204 3.0081575 0.56452334 -1.9283004 7.2875686 0.16853818 -15.689786 -3.3574467 -3.3982177 -5.093016 -5.3277235 -2.130613 3.863939 -0.8591397 -3.4236321 1.9662513 3.289524 1.575453 1.5724518 0.9880428 3.5207703 5.1902165 1.391223 17.922798 -0.22870867 3.6618943 -3.8361344 -0.31710312 2.0880253 -1.1534839 -9.423193 -4.0510254 4.3236403 6.479151 -10.454871 2.3721526 -5.3812637 5.615347 -4.6539 6.817084 -1.8868914 10.501 -5.134132 1.2909623 -9.583135 -1.062254 1.6538556 1.2012608 4.5826488	3'-L-tyrosyl-AMP is an L-tyrosyl ester obtained by formal condensation of the carboxy group of L-tyrosine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-tyrosyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
44583773	0.050496727 12.461346 -3.427425 -8.429528 -11.994635 -19.93442 -11.001186 1.703588 9.738714 10.685903 12.089769 -3.9462838 -1.8020756 11.999325 5.5120325 -6.045205 17.1962 -3.0956252 -30.059612 7.309361 -0.32231614 -22.37086 -13.953611 -1.8099024 -12.334819 -8.600203 1.0578948 21.445944 1.1660587 -15.523358 5.165956 -7.377805 -3.0568774 10.063163 18.30425 0.6822853 0.5003153 15.048631 1.5830235 -4.3303704 -6.4817324 18.980293 8.845608 -15.659525 -4.4806933 -15.420638 2.0293152 2.1945186 0.27136776 16.26384 19.939528 -8.828198 11.83186 6.0799866 10.515978 4.5449157 -11.145242 2.1072786 -9.323445 0.29519844 8.674263 -7.220766 -2.9515572 22.561554 -13.07787 6.691828 14.196853 3.3542254 8.366002 1.5072143 -7.6035542 6.11287 -17.700123 3.9481778 0.26729953 -1.686063 -23.81213 21.577131 7.217409 17.809326 -11.244997 -3.8718052 2.1607432 13.467153 0.99499357 -10.355952 7.3269534 -6.0487876 23.948698 -7.194661 -4.62828 -2.802265 -4.839347 5.7615833 -8.837492 2.04626 10.762729 6.1336284 -2.1914997 -9.918347 3.991309 -15.995164 -16.559095 -5.511871 9.143886 6.9946136 -1.6881994 -21.192423 -2.3664436 9.628573 -7.0182714 0.108808935 -5.7384553 -6.5376925 22.379353 -10.593445 0.29347524 8.2239895 11.231142 14.310859 2.0877428 1.0854762 -4.5061107 -3.9127831 14.988653 -28.116615 25.314793 12.391703 -2.4653695 17.53344 8.092866 6.2198877 -23.273142 20.189232 29.323927 9.691562 1.0631884 -2.4854958 20.821041 23.272362 -4.812052 -4.5157833 -8.497098 5.7409825 17.922329 -23.050625 -7.1442137 11.490131 -18.57095 -4.924101 4.529143 1.3400428 -25.918413 7.7732253 6.2545047 -2.4188428 16.631424 8.360714 19.219503 -17.410084 -20.672579 3.8431919 -7.350264 -9.765487 -1.3698127 -3.726939 34.69404 18.015417 -27.16327 -3.7203343 9.669043 18.21374 9.315308 9.507944 -8.823412 -9.194874 11.152525 20.098991 -8.467152 -1.9399421 -1.8516654 -0.6055146 -22.920174 -1.1560138 0.37944788 -2.8235126 -14.400887 9.6961355 2.0912945 0.012664974 15.290629 6.3742514 4.3739805 0.69589114 7.5478086 -6.3499584 19.686996 0.28769386 0.2981566 8.068008 -3.9197483 -8.19689 3.8292935 22.95831 3.1376789 4.5576067 10.777256 2.811511 12.247828 12.465298 1.4865212 -2.7359936 -1.1313992 -13.50047 3.5114286 10.751022 -1.1402159 1.0111434 5.353288 5.654988 3.05142 -9.158736 -12.600124 4.7366886 -10.126623 -5.247681 0.2998091 5.906991 7.3265243 5.125282 8.161089 11.163238 3.6071799 -3.6535814 -2.3762193 6.4470925 3.4608748 -0.83811677 -12.434552 -11.207451 -2.7274725 1.1730267 -12.597549 2.1836271 0.33168155 -9.671402 2.9042912 2.5473456 -11.0001 -9.579432 9.683266 6.180549 -4.5684443 0.28264526 -2.9970746 7.8600116 1.4186329 -10.6742525 2.3104935 0.7208609 -8.307294 -5.6436305 -3.8223867 -1.1454322 -10.77573 -2.156824 -6.893248 4.5657763 7.853355 -0.46411425 2.3091152 -10.509837 4.330926 18.83657 17.941345 -3.4577205 -2.4292638 1.12641 -2.0321348 0.51440805 -23.852617 -6.8224955 -6.068362 14.264943 5.2727847 -10.774313 -2.502237 -7.0239973 15.699848 4.141861 12.748062 -2.949277 26.407139 -1.1173153 -1.0033774 -27.68007 1.8454212 -5.722299 4.113339 16.390036	Hyponine F is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid, a sesquiterpene alkaloid and a 2-furoate ester.
86289959	-0.14435674 19.658373 3.2156854 -5.9354534 0.44224918 -25.93214 -4.581683 8.228437 9.118702 6.323553 8.582921 -15.954289 -8.622955 13.988382 4.7308674 -2.9571648 3.2026243 -5.824053 -33.760784 15.546541 -17.34901 -17.121298 -18.143011 -9.304208 -15.501483 4.322689 1.6376972 11.571902 -0.4102555 -12.7167 4.9790163 -1.4869335 2.6512222 11.197996 21.63125 3.9928708 -0.2271636 12.254204 0.81056446 -0.4813236 -12.826394 3.8530674 -6.6511807 -3.479535 -11.812884 -0.00015568733 4.212724 4.8462586 -2.3040495 16.905361 15.163016 -2.2755427 8.697154 6.1384764 15.829001 -1.8079839 1.3215339 5.1385627 -7.98567 -7.6400995 2.3695688 -11.309476 10.184779 11.067722 -8.724324 0.72934824 7.125183 5.276815 -0.088418014 -1.466757 -0.005454436 9.022126 -16.55566 3.7005355 -3.1838074 -0.06345983 -18.08704 11.9899435 2.8022935 8.87842 -9.258388 -9.256181 -1.236882 7.046306 3.2357168 -5.0164757 13.795634 5.7177324 14.733507 -7.2374334 -4.1922398 -7.4828267 1.7338583 1.7272856 -3.0610697 2.1717465 10.336757 1.2096069 -1.4041959 -0.87278426 9.708042 2.2003262 -15.817575 -3.1634808 8.649247 -3.791628 -1.111256 4.528159 2.1516073 11.694374 -11.80389 -3.599668 -3.9959106 -3.1654835 16.905579 -7.5218325 -4.284128 5.763738 15.068258 10.766435 13.454651 1.0746094 -24.64354 -1.7862363 10.203412 -18.597132 26.095982 15.22442 -9.527621 11.851679 6.825968 5.5039043 -18.236872 17.550318 28.146576 0.8621913 5.463368 -4.4188733 23.682346 14.770627 -4.235676 -3.6068025 4.544679 11.496833 25.024334 -16.455536 -7.220896 21.087315 -18.477213 1.6629887 13.219411 1.5307924 -22.73083 3.8471432 -0.99224055 4.965439 21.004238 15.518455 19.525316 -10.077975 -13.053207 -0.11497555 -16.871809 -6.235928 6.0498915 -9.204467 34.070896 6.025933 -8.954199 -1.299257 4.5454855 8.847102 13.730356 -7.5335712 -1.6676912 -1.8757923 17.924204 10.804163 -1.3524653 -3.322466 -6.037024 -0.65526694 -8.450382 -0.6378258 11.078411 -2.803443 2.1513042 -4.8157845 3.1169682 -1.9668028 15.351138 7.6542325 2.9922106 -2.0174537 -1.3493907 6.352204 2.0475557 -1.9336383 -1.489407 -2.1405444 -0.1251668 -3.3584678 10.607001 15.65962 6.775822 3.0410728 0.7030585 -3.7474208 8.804874 11.166033 8.102459 1.2454379 -5.153224 7.1063066 -3.7889066 13.540685 -2.0234125 7.341604 8.140579 -5.127098 -3.3256276 -12.513867 -4.0156965 7.97882 -10.841877 -10.387224 -6.591564 0.2296184 1.2104459 1.0435456 -1.3111552 8.903751 -1.9922044 -0.30505115 1.7233894 -1.0046693 12.449864 -0.8832826 -8.8909 -7.2767234 -0.9633908 -4.7227917 -3.2531934 -3.5971334 14.491317 1.0133687 -1.6186069 -7.4711785 -3.5873644 -3.0205407 9.938916 7.4296246 2.061906 5.7586412 2.37426 9.106368 0.81868666 -18.057154 -5.5251083 3.0571747 -6.1790576 -6.57492 0.104675196 3.7791252 3.3031597 -2.7032382 7.6138754 4.0570965 7.61116 -4.053382 3.160451 3.8885095 2.5647416 -3.6416 23.993122 11.322037 2.138 -9.615451 2.551497 5.803598 2.4811223 -5.645802 -1.5755675 2.4493003 13.207697 -11.296546 -5.671693 -5.7931566 10.125847 -2.385597 8.670817 -5.7440996 18.311445 -11.46214 0.6099491 -16.233171 -7.2728615 1.5976925 6.70317 6.2204027	Agrocin 84 is a nucleotide conjugate that is produced by Agrobacterium radiobacter strain K-84. A 'Trojan horse' antibiotic used to control crown gall. It has a role as a bacterial metabolite, an EC 6.1.1.4 (leucine--tRNA ligase) inhibitor and an antimicrobial agent. It is a monosaccharide derivative, a phosphoramidate ester and a nucleotide conjugate. It derives from a D-galactose and an adenosine 5'-monophosphate.
25200900	-1.2201267 3.487195 -0.26203296 -0.29773894 1.3028961 -2.9978063 -1.4832745 2.9360476 -3.0184567 1.8124386 3.0862918 -2.274902 2.8301272 2.157674 3.336027 -2.1505399 1.4174459 1.1616342 -4.699672 4.4942455 -4.10069 -1.0246766 -1.2497655 -4.2929306 -0.26569888 0.042498186 0.18329957 3.2140286 -1.9901206 -3.782647 -2.923734 -1.4282701 1.908761 1.413749 0.6295465 2.1014533 1.770103 2.9251025 -0.096224174 1.6234436 -1.4453573 0.10798757 1.204421 -1.3955246 -2.0044796 -1.1403105 4.458416 -1.1590649 -2.2015846 1.2351748 4.435009 -0.072011545 3.194979 2.1325526 -0.42573822 -2.3399801 -1.5005813 -4.0746236 -3.0956445 0.17376597 -1.2587115 0.5768851 0.3405969 0.98673 -1.5454195 2.7004685 -2.7671723 0.0032897396 -0.6879308 0.18807444 -1.4171292 2.4511154 -2.558396 -0.31796533 -1.4693263 0.2184404 -3.3061423 1.5943613 2.6548805 5.422641 1.7568058 -0.9179589 0.6135227 1.9165285 -2.0706692 -0.5071251 2.6248834 -1.2420673 2.592272 -0.53069067 -0.2094476 -0.68559766 -1.0233656 1.039063 0.09579177 0.23278174 0.06360428 -0.9830535 -4.485318 -0.6121402 -1.72684 -0.8092659 -3.3617094 -1.7304343 2.6446424 -0.71250296 3.0758219 -4.0342374 0.16122277 2.9399605 -0.84062886 -3.5752666 -3.769606 -0.86696726 2.8039646 -2.2066886 4.2983284 0.5239209 0.40905052 4.8031077 1.6662931 -1.395116 -4.171318 0.012031734 4.9831367 -4.604713 3.257814 3.0233064 2.0638747 3.5169678 6.46147 -1.808982 -5.235766 2.9072547 3.9287815 0.5976505 -1.2499815 -5.472792 1.7536776 4.5768356 -2.407927 1.3160639 0.9062615 3.6142833 6.7235117 -2.9323156 -0.62665427 1.381842 -4.3282094 2.595451 5.0949364 -1.4017287 -7.867445 0.3445946 -1.3981899 -0.7424078 2.806312 -0.5770354 1.6506559 -5.4749866 -1.2718077 0.0016335561 -3.2128012 -1.9626333 3.6267633 -4.2384696 5.5311084 2.9140186 -1.9219763 -0.8262446 -2.050207 -1.0490034 3.657652 -0.5158488 2.948824 -2.2932587 2.4017463 0.45268977 -2.2202668 -1.6793565 6.806104 -0.5678707 -0.85006714 -0.4407577 3.54479 -0.61035746 -5.184982 2.4172394 -1.325128 -0.097074 6.6971507 0.067189306 -1.1292468 -1.4348279 -3.8769186 0.058054127 3.1022456 -0.25834006 -0.567599 -1.393746 0.7081774 -7.4402494 3.4478555 0.9931494 -0.19326767 -0.029064134 1.0377913 -0.81371874 3.942468 3.1855965 -1.6778072 5.981424 2.4445505 -0.095737845 5.2078223 0.6491293 -3.6443312 2.620009 -0.6690987 -1.5862768 1.7646666 -4.1863847 -2.7692246 -1.6636627 -6.552032 0.96460533 3.0591605 -2.3909235 1.7358984 -1.7516531 0.98492914 4.595866 1.0222262 -0.6606714 -1.4124284 -0.4578001 -0.8128763 -0.03933482 1.110653 0.25676233 3.3787358 -4.530281 -2.196725 -1.1071861 -0.8578287 -2.01185 2.1374753 -0.059865102 -2.6458776 3.2443337 1.7231815 3.5259397 3.1234028 -0.1244368 -3.947008 0.6257012 2.9410665 -5.0710917 0.84609747 -3.8941936 -0.23914431 -1.7809103 -4.5245943 1.1821713 -4.0543513 -0.98025143 0.07078775 1.1971401 1.8652492 1.7470908 0.6228444 -0.33430114 1.9124194 6.450793 6.270938 -4.0744324 3.9407847 3.057055 -0.31749827 -2.4383397 -2.4783273 -5.6767282 -5.2303123 3.5523365 3.3294902 -3.3666077 3.097848 0.067037694 3.1430213 -1.0665377 3.234896 0.6068788 3.414554 -2.5536535 1.9571084 -0.98513323 1.0625335 1.4515595 2.0428946 1.341851	(E)-2-(indol-3-yl)-1-thioacetohydroximate is an organic sulfur anion obtained by deprotonation of the sulfanyl group of (E)-2-(indol-3-yl)-1-thioacetohydroximic acid; major species at pH 7.3. It is a conjugate base of an (E)-2-(indol-3-yl)-1-thioacetohydroximic acid.
86289264	8.781466 19.901556 6.929906 -9.44857 7.5209665 -23.905636 -4.9150953 17.578297 3.5031836 13.879418 17.99931 -15.622741 -1.554914 5.905622 4.6461015 -12.290352 4.130424 0.8315791 -32.151352 10.618456 -22.707912 -18.728777 -17.762749 -19.681688 -16.724644 10.074964 4.0357156 18.38813 -9.953955 -16.49915 -0.9679072 -4.2110305 2.124727 16.89381 19.804508 9.409948 2.0271478 22.974922 -0.87396294 7.74109 -14.566239 -3.7400384 -3.4913359 -8.692379 -19.926863 1.1399046 7.298163 0.5418592 -3.9680405 8.95309 24.032597 -0.11383389 15.170176 12.176606 19.544924 -7.8563175 3.9635472 -3.2255094 -9.017568 -12.349353 5.1384416 -15.086163 9.095995 16.439762 -0.19701295 -0.66703594 7.0458975 0.6719829 6.0914464 1.2190759 0.12060657 6.224283 -20.286072 8.796359 -2.6292067 2.1229417 -17.839773 8.417437 6.0418983 5.644086 -10.217 -11.65267 -1.4493678 9.266943 3.1168816 -2.2469735 13.720951 9.594093 18.767368 -9.995337 -3.1212153 2.2009618 7.725086 2.4388657 -7.374377 0.28862146 15.600526 -1.7052332 7.7576523 6.177325 11.10045 10.145565 -11.611336 -1.1801305 -6.210499 -1.1131347 1.9749163 -1.8567474 8.959897 24.139544 -19.438854 -2.4343047 -13.8756895 -2.7877898 15.5380945 0.22224496 -2.690503 0.7824995 15.698736 15.220122 22.77499 -1.784693 -26.90722 -0.9938354 12.386346 -27.040192 29.478018 18.321167 -0.4951915 21.993181 16.37803 -2.7707272 -17.936844 19.194786 25.641027 1.3612025 9.909514 0.7570822 29.763428 14.404999 -2.8122723 -5.636684 3.8987684 17.709436 29.580555 -26.312107 -5.935514 29.158518 -23.889399 3.4859467 15.643857 1.7085373 -23.960762 2.1730556 -7.4058595 5.7658467 19.356369 23.224236 26.354134 -10.267469 -16.24971 3.3632755 -22.070488 -13.182895 11.841705 -11.495064 27.59424 14.564038 -19.67143 1.6696877 8.617461 14.975333 9.9453945 -6.7436066 0.5960812 -7.1900396 27.132763 11.224854 -3.17936 -10.566151 2.2613122 0.114264846 -8.181087 -2.5670812 13.810268 1.8575537 -3.5951686 -2.5477064 5.160499 2.8672972 14.632205 16.8804 0.71696824 -2.841011 -8.165209 4.4523144 2.3728604 -0.8040234 -1.2569301 -1.2254424 -11.671385 -11.382506 11.951051 18.567911 2.8844514 1.1884158 3.0736666 -2.3936038 12.836791 13.475484 0.4105068 2.2959116 1.9746323 0.24095425 -0.65426445 10.126737 -7.031747 6.426741 15.619929 -1.2774539 -3.6096087 -6.336173 -10.719296 8.506562 -22.16935 -9.819748 -5.1028657 -0.48433483 -1.5361542 0.27150714 -1.9830769 13.309547 -7.6669993 -8.301638 2.0151417 2.2713938 22.030209 -4.54957 -2.6143537 -3.4466891 7.3834085 -1.3109709 0.030267596 -7.789972 13.705438 -0.041747935 4.8356414 -6.7692027 -4.571825 1.4223303 15.459449 6.8776364 5.3510723 0.37347174 -1.997635 7.1591635 6.6576967 -21.144596 -7.28151 -6.2530813 -0.09155545 -9.764309 -2.8726902 -5.1098185 9.113697 -4.017904 5.1271176 0.9456015 12.501827 -7.0886955 -2.024393 4.7884054 15.187526 0.43623233 21.651667 8.169659 -1.972346 -14.524494 3.154468 1.9797634 0.7878345 -7.796701 -10.111832 -0.6545935 16.414944 -6.9110394 0.33941853 -8.042352 9.675487 -2.8385189 19.85713 1.9334993 16.400928 -6.080516 5.54676 -19.152987 -1.1720368 8.897831 7.3929567 9.5593815	Undecanoyl-CoA(4-) is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of undecanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate acid of an undecanoyl-CoA.
129626785	-2.287998 10.396869 -2.352259 -7.389326 4.033136 -8.652436 -11.589935 7.378931 -7.8062387 4.759845 6.984002 -8.363845 2.598564 9.524386 5.3071833 -6.0332236 1.5890608 1.804135 -10.934082 4.8067293 -8.665148 -1.6986842 -1.8001202 -10.373199 0.120013915 -0.4522711 -0.89781207 7.937827 -4.2264524 -6.6776786 -2.903898 -0.95714694 4.6854424 2.3675938 -1.1249505 6.73841 4.7911224 3.180303 1.1665151 1.1934834 -4.4483986 2.4472628 2.9049785 -4.461021 -6.2244916 -4.291384 10.968371 -4.7958508 -2.5506287 4.41978 9.472744 1.1986111 5.365535 5.8947043 -2.856127 -3.1158721 -3.160336 -8.695521 -7.9808855 0.6109202 -1.5244172 0.028014302 -0.7889032 1.0171331 -1.2593718 4.66373 -3.1058447 -0.14203607 -2.7550085 5.0638766 -1.0142993 3.6819367 -4.894767 0.9763995 -3.7473156 -0.19378138 -5.484206 7.2140026 6.602963 9.522714 3.1494217 -5.8758326 3.5005627 0.06821547 -3.7141392 -0.28027275 3.0983872 -2.8594403 9.003686 -3.7781124 -3.2905014 -10.140123 -0.2783776 0.48944938 2.1204753 1.0932287 -0.44706616 -0.48334423 -10.252462 0.65215164 -4.2276106 -4.740264 -7.2830663 -5.2410555 5.4681907 0.3146456 1.9668157 -6.2996383 2.8110805 3.0600493 -5.119568 -6.3464293 -8.668024 -4.8872786 8.69342 -6.268488 7.927419 2.2299857 2.198817 9.050181 3.7518575 -3.08842 -9.641969 -1.4429023 13.904441 -9.29561 8.410041 8.868133 2.5219886 0.5074683 9.966247 0.6866365 -9.676773 3.6368475 9.126027 4.8366723 -4.984928 -9.791632 3.2295609 6.2153635 -2.457904 -0.42239064 -0.46803 8.448577 13.918428 -10.22976 -1.9909545 2.2131448 -11.604197 3.0541573 15.974637 -8.407028 -17.60113 1.6225322 -4.422193 -1.4400562 4.672393 0.7030923 3.086092 -12.082074 -2.2353647 -0.9714642 -7.313755 -4.691179 9.025959 -5.3022504 15.250769 3.9122128 -2.4001124 -4.092944 -1.8345748 -4.1898265 10.798996 -2.3542843 5.965902 -6.8039064 6.408212 -1.633492 -8.783955 -2.0955706 12.992868 -1.408602 -6.232195 -2.3757048 7.4303603 1.043522 -10.173973 5.0321717 -3.7767334 -0.109471425 13.74012 -3.3574352 -2.3748107 -4.863652 -8.387834 -3.9735096 1.802984 0.3958183 -0.7940634 -3.0036144 1.0535408 -15.196612 1.8405104 4.2334075 -0.4378733 2.7779832 1.2108929 -2.2052798 11.437743 5.459179 -1.6968822 12.325456 5.5482984 4.717164 7.98888 3.7224555 -5.9385786 4.6877174 -1.285923 -4.63418 4.119578 -15.286517 -10.325702 -4.205704 -12.153377 2.974089 12.854675 -6.328277 0.7461391 -5.872852 -0.99848837 12.2891865 3.231031 -5.2555327 -2.936166 0.94842196 -2.6672628 -0.24325454 4.527473 0.43621728 1.7991292 -8.742687 -5.7158093 -0.47816035 0.08738462 -4.5305576 6.2976885 -0.08265737 -6.1846533 4.2252717 3.415852 8.669815 6.623767 -2.8134515 -7.47997 0.33394828 7.900054 -7.2042704 0.5778911 -11.783609 -1.6722099 -5.544606 -9.933996 6.638807 -9.67135 -1.4385386 -5.141757 2.8537886 1.4733063 7.0951905 2.5729015 -0.30029124 4.3525414 13.038912 16.35037 -7.919947 6.071605 7.456239 -0.26901412 -0.5000109 -9.44476 -11.675029 -6.1554847 10.060166 6.528579 -3.883368 8.046223 -1.3051045 7.0655594 -3.0709417 4.8702555 2.555478 7.7107763 -3.9194014 3.6973727 -5.373367 3.850409 3.1574934 -0.08357471 5.5216007	Oxidized Renilla luciferin(1-) is an organic anion obtained by deprotonation of the amide group of oxidized Renilla luciferin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an oxidized Renilla luciferin.
44224054	-0.9971737 0.7376329 0.15114182 -1.5270294 -0.54607296 -3.0414824 0.1187046 1.0755028 -1.4872596 0.94376194 2.63098 -3.9305983 0.15359196 -0.37923366 -0.726049 -0.8553155 -1.8534054 0.2219695 -3.1104836 1.4902852 -3.4521446 -2.1022613 -2.547365 -2.7134464 -0.77552515 1.7380118 0.18635246 0.68333125 -0.6759196 -2.0966272 0.13398632 -2.0436172 0.49541843 2.5643384 1.9706253 1.261984 -0.7635059 1.6615468 1.4866066 2.5888429 -1.3543936 -2.143458 -1.4867764 0.3561228 -2.7547605 1.303569 0.6046006 0.7283788 -1.6561716 2.2738073 2.5980287 0.21986951 0.60250854 1.3220552 1.5923975 -0.14724071 0.97308797 0.3921255 -0.72169167 -0.86093247 -0.36016494 -1.9352807 2.2070065 2.7636707 -2.5076363 1.6234282 0.8621473 0.27821028 -0.10498673 0.55606717 0.5473249 2.0636673 -2.0341005 -0.7382531 -1.3612775 0.13839026 -1.5420741 -0.6410355 -0.3507387 2.488255 -1.7662425 -0.87778467 -0.401039 2.4807453 1.0058739 -2.21906 1.0070947 1.783116 0.5605518 1.7358654 -0.47296903 0.3137828 -0.3469228 0.8753061 -1.6252214 1.0665942 0.36059672 -0.3939765 -1.4825788 -0.34444812 1.4666445 0.90637684 -1.5645953 -1.1308464 -0.54860777 -1.231836 -0.21449518 0.7104835 -0.5415544 1.2967986 -0.62670445 -1.7639003 -1.740577 0.095085405 0.4364236 -0.5374535 1.0105929 0.886892 1.9507769 1.5526273 1.2093202 0.10668343 -2.3461106 -0.45139027 -0.03605049 -1.4528698 3.4591296 3.0398777 -0.294617 -0.5248845 2.713165 0.5022711 -2.0393934 0.9169696 1.3207197 -0.40429056 0.15266788 -0.193437 4.6332498 -0.7609437 -1.0983303 0.031144906 2.0778534 2.8782256 3.4111593 -3.0303957 -0.42991567 2.1147127 -2.011876 1.0145072 -0.33114552 0.45905277 -3.5533757 0.0669498 1.0291234 0.32932636 2.640006 1.778168 1.7158773 0.123079315 -1.6556739 1.0488923 -0.5703162 -2.0807931 0.39354932 -3.062522 3.2372553 1.2294053 -1.4179087 1.0957688 -0.5713689 1.6146171 0.68910366 -1.1065253 0.28742617 -0.9690167 4.7516794 1.5022291 -1.9747834 -4.2146945 2.2803864 -0.31289473 -1.6268854 -0.05524598 2.7584767 0.53131294 -2.2863095 -0.43138734 2.0012724 1.5414383 3.5781 3.875501 0.25337952 -2.3828287 -2.0593085 0.83781904 -0.16746762 0.7414729 1.6219038 -0.35423762 -2.2780836 0.49676254 0.962685 0.8517811 -0.65394235 -0.48143673 1.2494844 -0.035223313 1.511357 1.7016764 0.3436482 0.6726246 -0.087349735 0.2482673 1.6873713 0.977773 -2.2376938 0.2431592 2.2311819 -0.22725676 -0.19752371 1.8955594 -1.1551739 0.944905 -3.9193087 -0.06077144 -2.2574708 -0.18910652 -2.509444 2.8557975 -0.972695 2.4137537 -2.2832868 -1.3682483 2.3625338 0.22653309 1.278559 -0.06429905 -0.30514744 0.28179884 0.94122696 0.47845188 0.07027972 -0.54196143 0.07738628 -2.0053692 -1.403385 0.006388519 -2.9708285 1.4209696 2.1542385 1.4829259 0.11580688 2.5490797 -0.70596963 0.2906678 1.7012905 -3.7066033 1.3765258 0.2842554 0.048951216 -1.6509453 0.13831523 -0.9990041 1.1169949 0.76609695 3.4439828 0.40080398 3.4137542 -0.87320316 -1.2004361 0.6857114 1.019062 1.4614854 2.8574314 -0.8876466 -0.06486204 0.3256635 -1.4523695 -1.6109493 -1.4322293 -0.49152303 -1.6108458 0.072114095 3.045435 -0.42660555 -0.43751448 0.7880224 1.6690747 -0.103925444 4.5470104 -0.5954716 1.01515 -2.543493 -1.1756126 -2.2460186 -1.0356966 0.40085372 2.756771 0.6630414	Se-methyl-D-selenocysteinium is a D-alpha-amino acid cation having methylselanylmethyl as the side-chain. It is a conjugate acid of a Se-methyl-D-selenocysteine. It is an enantiomer of a Se-methyl-L-selenocysteinium.
15431613	-1.5045334 5.3868575 -0.9858544 -9.543974 2.2342715 -11.784904 -2.3366313 6.7776604 -5.9838557 1.7168144 4.972683 -10.732478 0.69575727 -0.6702304 -1.4728041 -4.6037946 -0.47300375 0.33766696 -11.221024 5.098673 -8.856653 -7.326917 -3.5309205 -11.086814 -1.2313323 3.596413 3.305851 5.5710616 -5.9374757 -8.176273 -0.6711874 -4.390235 3.16194 7.2032113 2.07689 6.395239 -1.3634841 6.7425594 0.5239633 9.972559 -3.8235486 -0.7086526 -0.6169226 -2.3685508 -11.739862 -0.7622004 1.4298017 3.07368 -3.7190192 8.488554 6.5683312 3.8459659 1.2474252 6.4296913 4.0757895 -1.5890874 2.5837698 -1.2223864 -0.90589774 -3.1614628 -2.9690223 -5.08884 7.4651413 5.9677505 -5.4193974 5.144004 3.9451141 1.996455 -0.25457567 2.9330702 2.1639447 6.0933843 -6.8929396 2.381111 -5.2940407 -1.5535687 -5.4323087 2.6175668 3.3564577 8.243549 -8.178243 -6.5912337 -1.7408421 5.5794263 4.886895 -4.07827 1.3665564 5.2802644 9.06209 -1.1282601 -0.8156387 -0.80294794 -1.31628 4.3803167 -0.69838506 0.6378107 0.87020135 -1.826247 -6.4876294 3.570754 2.8500042 2.3682487 -6.9840627 -6.179868 0.74439055 -1.7000611 -2.1710987 -0.87805456 0.8519168 6.3325515 -7.482076 -4.747135 -8.163533 0.39241877 3.4433167 -4.4081993 4.77102 4.7947736 3.46968 8.644156 4.0020905 0.4069438 -8.958102 -1.66448 6.30933 -9.279418 9.868659 13.543036 -1.2923889 2.4374053 12.614211 0.713994 -7.596384 6.465813 9.161501 -0.7875382 -3.367021 -2.0922008 14.979931 -0.038521625 -2.3496153 -1.7534688 2.9769406 8.727968 14.054007 -14.28536 -3.9322543 7.303887 -10.166055 2.1353967 7.5189404 -2.7335105 -9.150575 3.5132632 -3.43337 2.5487547 10.667684 5.816332 8.272635 -5.077635 -10.701448 0.23940994 -4.9137626 -8.133973 5.323672 -7.7753954 15.940396 5.4176445 -5.1692224 -0.30443195 -1.235159 5.5020733 4.7806015 0.0554002 0.3427472 -4.7567444 16.171818 8.009905 -14.095571 -13.160064 9.412763 -3.4439676 -8.881419 2.2750053 9.571698 5.341818 -4.8464785 0.69075584 4.0021205 6.6885743 11.270386 7.3708677 1.8323066 -5.925954 -6.0570383 2.083833 3.7105274 4.635239 2.1810877 -3.325582 -7.189107 -8.15692 3.063986 5.5150466 0.12736224 -3.8477633 4.594525 2.5568051 7.169017 5.2126675 0.48434263 4.0624084 2.0133858 -3.0648403 4.765026 3.0790493 -9.886778 -0.15454192 5.636611 -1.8140478 -0.07078959 0.7855443 -7.892581 4.0000196 -14.658589 0.88815075 -1.7391115 2.1930013 -7.512864 4.315688 0.81796205 6.2548337 -7.7289376 -4.534546 0.6685766 3.332557 5.7462363 0.35599163 -1.1129888 0.4638403 3.1534183 -1.1733823 -1.4158458 -0.30773875 3.428014 -5.9204507 0.45199794 -1.8686442 -6.169386 4.2436295 8.62956 5.5793147 -1.339436 4.560667 -4.899946 -0.40188795 9.991608 -7.5214367 1.1497713 -3.7475095 1.4935678 -8.376748 -3.1253648 0.6219246 0.35158265 -0.06082204 4.5766535 2.4780102 7.1448393 -2.6221435 -3.154089 0.73346686 4.058472 7.828267 10.803414 -1.0089331 -1.016568 1.6652788 -2.2508864 -1.4257011 -8.610605 -4.1696215 -1.5708688 3.8796334 9.650336 -2.4977343 3.1684065 1.3405282 6.8038664 -0.9390756 12.013191 -1.5668116 8.2839155 -3.9667144 -1.0117267 -9.000399 3.8313432 -0.40803984 5.9607573 5.501218	Lys-Tyr-Glu is a tripeptide composed of L-lysine, L-tyrosine and L-glutamic acid joined in sequence by peptide linkages. It derives from a L-lysine, a L-tyrosine and a L-glutamic acid.
86289262	9.975105 20.827875 7.628761 -11.157635 7.3489428 -25.253246 -6.262095 18.150171 1.9731413 14.980906 20.929441 -16.664778 0.20504251 5.7856946 5.15901 -12.873527 4.628253 2.2885516 -34.182438 11.101317 -22.85726 -18.876099 -17.414488 -22.536312 -18.09046 11.148529 4.881287 21.336758 -11.284292 -17.467316 -0.7396557 -4.508269 1.5625976 17.738632 22.91526 10.926422 1.8995811 24.549694 -0.91113865 8.396896 -13.659542 -5.6806035 -4.2675147 -9.036383 -20.67315 1.7921208 6.6830187 0.5529735 -4.4305644 9.193939 25.565453 0.677893 15.860643 12.698438 19.723248 -9.47914 3.1918201 -2.5801365 -8.3933 -13.1917095 4.733811 -15.853833 8.649182 18.683214 0.8343961 -0.029257812 6.948161 0.80472094 7.15565 -0.88014424 0.8784593 5.36752 -21.434351 9.646452 -3.3030028 2.9015381 -18.99884 10.136321 7.173245 6.417276 -11.707415 -11.174674 -0.99787694 11.26799 3.4163992 -2.5290246 12.762148 9.13377 20.973936 -11.676192 -2.4900289 2.8605223 9.370814 1.8766857 -7.8538527 -0.74344236 15.345512 -2.043356 8.08523 7.6518507 12.281534 10.749736 -12.47779 -1.1652712 -7.0887017 0.2843756 2.4252524 -1.9161096 9.817344 25.239182 -20.325283 -1.6437049 -16.096771 -4.2026253 16.009441 -0.13166696 -4.6503406 2.5372045 17.285192 17.482607 25.515041 -1.7515315 -25.88833 -0.88412035 14.016459 -30.956451 31.053928 20.77468 -1.6767422 23.530394 17.825073 -4.805142 -18.944317 19.932224 26.869526 0.31537518 10.969512 0.52308816 31.613466 15.180336 -3.2172387 -5.1927643 4.4032 18.179237 30.809326 -29.456364 -7.081855 31.223408 -25.245409 2.5040414 15.151719 1.3485706 -24.764595 2.7316284 -7.780154 5.9994397 18.611483 24.472475 28.80577 -10.918302 -17.682753 4.5543785 -22.026987 -14.20203 13.887896 -11.002699 27.853888 16.89846 -20.201683 2.5260937 8.657472 16.825127 9.335729 -6.0943184 0.046339292 -7.026143 28.971043 11.32969 -4.6715274 -11.741571 2.1717062 0.2923483 -9.142494 -2.8100998 14.654524 2.475037 -4.2712803 -2.9513497 5.5788717 3.9661052 14.650188 18.6644 0.8475699 -3.0265036 -7.1119037 5.8620715 3.8152745 -0.9443583 0.20376143 -0.38283598 -11.800005 -10.793603 12.367581 18.398424 2.9814274 -0.41771448 3.4501147 -3.388033 13.343286 12.474937 -0.8654622 2.7124524 3.6362348 -1.5247049 -0.09487769 9.158206 -7.0118737 5.520621 16.42398 -1.9817951 -4.12341 -4.3017406 -11.974379 9.244157 -24.827648 -8.490957 -6.3930135 -1.1267755 -1.8967726 1.8335996 -1.7660489 14.116616 -7.7450895 -8.881075 1.8330328 1.5028291 23.244215 -5.5334473 -4.071588 -4.289747 6.6030498 -2.0620782 0.5110509 -8.517317 13.598429 1.8266097 4.4369507 -6.947287 -5.3927827 4.0040183 16.38399 6.7381496 5.4312377 1.0777751 -1.7697786 6.120586 8.350968 -22.52119 -8.251109 -7.0331063 0.05664831 -10.4409485 -3.8082793 -5.748241 9.335605 -3.551673 6.8221707 0.5531226 13.689515 -7.5065937 -2.8484762 3.5669608 14.8398285 0.82552546 20.573765 10.5336685 -2.101005 -14.0848675 4.7759914 1.1264753 -0.56668556 -6.7250705 -11.186189 -0.5465764 17.117746 -5.3545904 0.69852906 -8.38978 10.492461 -0.8982315 20.129103 2.3383353 16.407158 -6.052823 6.06509 -18.928566 -0.40584743 9.116014 7.426999 9.8053465	Trans-2-pentadecenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-pentadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-2-pentadecenoyl-CoA.
111299	-1.6929506 4.957377 -1.0801212 -5.967339 -0.107656226 -7.8250732 -2.2745147 4.344707 -4.580052 1.2905474 3.478235 -6.347546 0.71004146 -0.16767928 -0.22110616 -3.6012213 -0.08382155 0.13688079 -7.813808 4.4763927 -6.234809 -4.665183 -2.3491035 -6.620002 -0.93900007 1.584387 1.5945295 2.8669748 -3.3713367 -6.4885287 -1.5324206 -3.218266 2.528863 4.082347 0.942054 4.7482142 0.5405347 3.8440967 0.9558264 6.415635 -3.5855677 0.71414834 0.7445334 -1.9201998 -7.7307215 -0.5301132 1.6772947 1.0088122 -3.5554318 4.573705 5.515361 2.2523568 0.6768965 3.694182 2.2596588 -0.5709226 0.47395924 -1.1584715 -1.7840916 -1.2922015 -0.95506483 -2.8898041 4.14088 4.720911 -4.017949 4.879961 1.9034321 1.1151952 0.1389358 2.2612443 0.9224584 5.1694703 -4.9851227 0.8432134 -3.329781 -1.1840765 -3.0392218 1.9111029 0.7165073 5.9392133 -4.02704 -4.0541596 -0.098149635 3.0769877 1.7384804 -3.170012 0.6252523 2.0906997 5.186342 0.107650965 -0.19304603 -2.051443 -0.61789256 3.8071635 -0.21110189 1.2406706 0.21405424 -1.114944 -6.2711687 0.3759529 0.84123784 1.19172 -4.2805443 -4.433196 0.35577363 -1.1572433 -1.3805707 -1.439955 0.023480818 2.521802 -3.0015519 -4.4833517 -5.617655 -0.24555312 1.4316858 -2.7209873 3.7504373 3.7812026 1.7116709 5.3021045 0.86375374 -0.04040983 -5.3844953 -1.1787302 4.7649193 -5.0972157 6.1590147 8.428355 -0.3202685 -0.21120554 8.040273 1.5446646 -5.5692325 4.175292 5.887638 0.26603746 -3.2006936 -2.7338252 8.485995 -0.10285335 -1.1529168 0.16021216 1.5622307 5.870874 10.535637 -9.163373 -2.0680661 3.2595887 -5.1469393 2.1860585 5.8361516 -4.0008783 -8.009635 2.1099222 -1.1645988 1.2655551 6.4045887 2.596817 4.813931 -4.2633514 -6.55004 0.22098352 -3.0198967 -4.8609943 2.5491996 -5.369103 11.146818 3.6124282 -3.6779525 -0.9520701 -1.1481498 2.0578675 3.9149327 0.46637738 0.80368114 -3.6414208 10.726389 4.3741975 -9.221109 -8.252681 7.58717 -2.3549325 -6.891751 2.0819259 6.1571164 4.2334538 -4.994262 1.2429092 1.3099017 2.9964416 7.7242084 3.707533 1.7539136 -5.2898192 -3.9387136 0.13425432 2.5214233 3.11226 0.89002866 -2.439841 -4.7150154 -5.2392526 1.4847537 3.4042892 -0.3101445 -1.6889937 3.7154737 0.58927375 5.319995 3.9854615 0.8398281 3.5620556 0.93495816 -0.14746428 4.546779 1.5587834 -7.18235 0.089175686 4.052354 -1.3560104 -0.14685684 -0.3388 -5.8101287 1.8371006 -9.81796 1.3058473 -0.039391324 1.7581764 -4.485773 1.9863169 0.8069622 5.7392926 -3.8948753 -3.040306 0.25576532 1.2819035 1.642492 -0.14186785 -0.751685 -0.21302982 1.1044087 -1.4532465 -1.6334977 -0.09557852 0.7049384 -4.780219 0.13519388 -1.9007756 -5.1210127 2.3923712 5.2416577 4.822292 -0.11609207 1.5106001 -3.8061256 0.04296209 6.9198413 -4.32776 0.98392224 -2.7366416 -0.32132465 -5.3253226 -2.6337113 0.9051734 -1.0130152 -0.59380144 2.2340345 1.5084828 4.0474353 -1.2610106 -1.474664 -0.030704841 3.3523083 6.410736 8.125 -1.7300332 -0.3802649 1.9045262 -2.1561573 -1.6842403 -6.611169 -3.036085 -1.1445193 3.8035352 6.151564 -1.7017378 3.16442 0.3724463 4.7806735 -0.8069079 8.259777 -1.6065698 5.2527714 -3.0370839 -0.7798436 -5.302283 1.8453888 0.16218455 3.6525955 3.7069468	Gamma-Glu-Phe is a dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-phenylalanine. It has a role as a human urinary metabolite. It is a conjugate acid of a gamma-Glu-Phe(1-).
188984	0.4216749 4.6238947 -2.6028955 -1.122785 0.6478393 -4.727951 -0.82832336 2.648483 -2.0587833 3.7829347 2.8161201 -5.13281 -0.15674259 -0.91520035 -0.57641155 -1.8467225 1.5798036 -1.2179854 -7.1274066 3.8439798 -2.5312076 -2.6824803 -3.2385378 -2.2625551 -2.3588574 1.0613996 0.055407867 2.2951555 -2.925458 -3.7064047 -1.497354 0.6564466 1.5397648 3.7028723 2.3051999 1.711321 -1.6753607 2.997363 1.229505 2.5156574 -3.8025215 1.8204768 -2.7537994 -0.06544021 -5.146048 0.61636865 1.1391463 -1.3003051 -2.3361604 0.6668403 2.7120194 0.31380373 1.1734074 2.467166 3.3721857 0.06595988 -0.6409843 -0.045768984 -2.4181035 -2.9066017 2.2991748 -2.7574089 3.7375877 3.280072 -2.1310496 2.4006467 1.7082793 1.6679578 0.018961983 1.3019836 2.5838492 2.8309681 -6.224664 1.0519975 -0.7915104 -1.1905283 -2.9339716 -0.017806754 0.93878 3.4058526 -2.0590749 -3.6682467 -3.6526797 2.9488292 -0.037118673 -1.9920899 1.1885972 2.326408 3.2015476 -0.14870074 -1.4481319 0.22219194 -0.48661333 2.0497808 -1.5479345 0.19850808 2.5456684 -3.1351488 0.90598273 0.718673 3.351276 1.8029308 -4.1032805 -1.7114491 0.11806233 -2.0279374 0.026374415 0.3007928 0.649901 3.6485155 -3.6250956 -0.33646137 -2.1493065 0.46894267 2.4324422 -1.3077912 1.1610994 0.22349991 0.1134963 2.3877523 1.7501429 -0.9616682 -4.888076 -0.23306067 0.39213315 -1.7337742 4.743597 4.512459 -0.26118028 2.636615 3.2191699 0.5993569 -2.324082 3.3471835 3.2316518 -2.0823855 1.3927606 -0.029372469 6.6143913 0.955459 -0.3068331 -1.1156194 0.7516222 2.2501101 5.6155157 -4.8259993 -2.455173 5.6045885 -4.6043334 1.2052121 3.3679514 -0.1782963 -3.255523 -0.3120538 -0.06716632 2.0184145 5.2590384 4.0852957 4.1216855 -1.2113518 -3.9850879 0.0033942126 -3.713574 -0.98348093 1.9522988 -3.5891666 7.419549 1.7984607 -2.466462 -1.4969207 -0.16879037 2.3010964 3.2678616 -0.32221308 0.0990614 -1.411919 6.6648297 3.013571 -1.2774823 -2.9094875 0.65034777 -1.5474935 -2.8691952 -0.68489254 3.5430167 1.7057949 -0.6610331 -1.6126732 1.9275013 0.55007285 5.930956 3.9913673 2.0824966 -1.6143852 -3.393645 2.6234162 3.330002 0.544345 0.09046054 -1.7649623 -4.571195 -3.1722784 2.2324543 3.4847074 0.57773596 -0.2590352 1.2750969 1.8660494 3.5439866 3.7826796 0.3508898 2.4136462 0.37875503 -0.8735948 2.2913034 0.9860388 -2.6416411 0.91913164 4.1986637 0.35305744 -1.7894027 -0.8733802 -1.534284 2.64829 -3.8986237 -0.21263948 -1.2900906 -0.5292719 -3.192646 0.6448988 -0.744578 1.3138001 -3.486677 0.41562152 -0.89394295 2.015777 2.4786572 -1.4541122 -1.1562741 -1.3437887 1.8074756 0.04875603 -0.7960087 0.096619904 1.3866577 -2.7098184 0.29907686 -0.9064517 0.57845193 0.8945763 3.2461472 0.34679157 -0.8357887 2.5076826 0.017661907 2.268937 1.5626962 -3.7177775 -0.047400415 -0.37532568 0.8695822 -3.15518 -0.57600975 -1.1319522 1.6612666 -0.42021742 1.978814 1.419625 1.3229437 -1.7586191 -2.5731783 2.2143476 3.498975 -0.7932744 2.2038548 1.0496243 -0.9511234 -1.8225592 -0.3997479 0.7636027 -0.223565 -3.0212362 -0.62688315 -1.7491277 2.541295 -2.9219785 2.0287373 -0.518728 0.39936426 -1.5182738 3.4600708 -4.033595 1.6817071 -1.7987499 0.22295283 -2.9390416 -0.9333612 2.2153053 3.9583452 2.6568465	Phosphoguanidinoacetic acid is a guanidinoacetate having a phospho group attached to the primary amino part of the guanidine moiety. It is a phosphoramide and a member of guanidinoacetic acids. It is a conjugate acid of a phosphonatoguanidiniumylacetate(2-).
72551445	-3.609942 6.8510323 -0.05652839 -3.8921432 0.3004402 -16.302963 -5.3290176 3.5341175 3.100954 1.363576 7.1326494 -10.465493 -4.3780727 14.055725 8.2941065 -0.76975036 6.784648 -2.5930996 -21.343405 9.5157 -7.0994987 -11.657245 -4.0713315 -8.795485 -0.33647224 0.6255244 -0.21940467 9.335203 -2.2144518 -4.2318296 0.91853106 -2.490799 4.9134045 5.9448233 7.3021803 4.478356 -1.0416365 5.8255563 1.2916468 -2.1556206 -5.1846733 2.5087907 -1.5322497 -7.109893 0.9657233 -2.1666646 7.463165 -0.5889653 1.0130416 15.380516 8.401298 -0.23830524 5.1411858 4.501064 2.1226144 2.5541272 -6.3447604 -0.78890467 -4.210832 -1.9524046 -2.3722353 -5.4470787 -0.5032991 3.577303 -2.6386964 -0.8864894 3.318083 3.2126658 -2.6905324 2.7307127 3.3624692 1.1983938 -3.070639 2.5880177 -2.9855404 -6.5187783 -11.573403 15.529217 7.943952 8.439236 -2.5227883 -7.5080905 -0.6396718 0.57444334 3.4128149 -2.2483187 3.8611948 -0.801344 13.796324 -5.722783 -1.3899455 -9.422274 -1.6953418 0.15666355 1.9486225 -0.12822708 3.532201 1.3730925 -6.1584783 0.02132684 2.8784082 -7.8626347 -12.120583 -3.2985556 9.76927 3.2017887 -1.1801848 -1.5214097 3.381876 -0.77015084 -7.482994 -0.62149125 -1.5426875 -1.5000271 13.563369 -8.234878 -1.6475129 -0.03560093 7.175709 10.368076 6.8208838 2.5036592 -11.028799 -4.6302323 10.172594 -12.661808 9.269304 10.075403 -9.812043 3.8414218 3.1036494 3.2767112 -11.9894705 5.383049 18.73995 6.590549 -0.5846405 -5.6563835 9.492048 11.735165 -6.0465965 -2.8114302 -0.11109412 8.549046 19.086903 -9.942748 -2.9882202 6.157327 -10.093568 0.56243575 12.198301 -2.1817431 -17.912834 3.9843557 -4.9460354 5.0773096 12.676898 5.026425 6.093489 -10.6619835 -7.7004843 0.2656244 -4.6119733 -4.677815 12.18453 -3.1990476 21.208553 5.6059833 -4.094378 -3.7830656 2.522972 5.882893 9.805099 -4.48239 0.110957555 -0.044014066 10.203172 5.1347585 -6.29556 2.7341497 0.5578212 -2.4833992 -13.434387 -2.562713 4.869814 -2.834776 -4.0293875 1.2156748 1.1497707 1.8803301 8.992288 1.0997859 1.0262556 3.318172 -6.983985 1.6312784 5.7044697 -0.65340436 -1.882971 -2.4497402 2.2106128 -9.278088 4.8052287 7.4325004 1.8842905 -1.4082711 -2.6552846 -3.1222255 4.387744 4.188602 -0.2921887 5.523285 -2.5474463 -0.50264454 2.5104697 4.7145247 -2.1898446 4.7473617 0.4456746 -6.8269715 0.737057 -9.203055 -5.689982 1.4725548 -8.758272 -5.038937 5.150688 -1.2194616 2.834468 -3.4798007 3.934432 10.368971 4.1002936 -1.8389444 -4.4501305 -1.9446317 1.7628927 2.0235765 -5.5453076 -5.7509203 -0.5520726 -7.495215 -5.583603 -0.7353723 7.2410836 -1.3129755 3.5886874 -3.1975799 -4.370647 1.6563829 3.2729135 8.066771 1.1313553 2.9083254 -1.3046527 1.3243786 4.1428328 -11.617705 -0.7969887 -5.276733 -3.191854 -7.228919 -3.5165968 5.494338 -7.0790925 -2.0666928 2.048276 1.3266885 4.2488217 4.1752753 5.3495135 -2.1703324 -2.325716 10.9728775 16.190798 5.510943 4.165763 2.1402192 4.378465 0.6377387 -8.216582 -7.94359 -4.0109396 7.1937027 9.457381 -7.979313 0.21625984 -0.61783785 12.645973 3.5902953 1.9570175 -1.8652717 14.544179 -3.9390788 3.2741785 -10.603223 1.5052357 -4.644604 5.3655186 5.472729	Kaempferol 3-O-beta-D-glucofuranoside is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a kaempferol O-glucoside, a monosaccharide derivative and a trihydroxyflavone.
102571786	4.4643645 8.704555 2.644286 -7.1306496 -2.8063211 -6.407565 -5.807174 3.3361502 -8.670686 7.587214 10.36033 -6.196502 3.4886644 1.9752262 1.3935174 -4.9461308 4.421027 5.434421 -12.26731 3.252264 -3.567609 -4.20117 -1.8618764 -10.502173 -5.9666586 6.4286847 4.7633557 12.029059 -5.381098 -6.747239 -1.0296124 -5.7995257 -3.36789 5.021759 13.45305 7.1297755 -0.6443503 8.867429 -1.4112009 6.0022206 0.97092927 -8.419142 -0.4619383 -0.06969307 -8.392559 4.2383537 -0.7655517 2.0779707 -3.2102187 3.4127564 7.819679 5.3879857 6.8101854 5.6558 1.9938186 -5.3574123 -1.3033705 0.9703743 1.2806119 -4.9141235 0.48625657 -8.426416 -0.9770649 9.794984 3.031601 0.3440173 2.6486645 -0.8000299 4.687007 -9.191331 5.4145627 -0.43799883 -5.489688 1.3820201 -2.8865242 2.4646635 -4.275059 7.8584223 3.372503 2.7477055 -4.737445 -0.5404374 2.0056355 8.710247 1.8588121 -1.269119 -1.8145818 0.68202746 10.006719 -6.233102 2.3264537 3.3069873 7.4398103 -2.4540584 -2.1620588 0.5177352 -0.87378573 0.66138166 0.1798991 3.8952742 5.1432877 1.0844686 -6.5004163 -2.8013866 -6.804035 5.4411497 -1.5366712 2.1854267 5.2728653 6.0732646 -5.636207 0.90659845 -10.9959 -4.7805915 -0.019801795 0.37165427 -6.784384 6.2549357 5.6614914 10.419774 13.443986 0.52182245 1.4296434 1.6906097 7.1720757 -16.84263 8.691243 12.3995285 -4.9899554 8.108203 10.0734415 -6.668348 -4.3004317 1.942416 8.053657 -5.1064487 3.0479088 -0.35406634 13.274097 2.849531 -3.4985118 1.1488166 3.4719238 6.2260466 9.325081 -15.013671 -4.0710945 9.192067 -7.492248 -0.91655374 -0.44136393 -2.2842386 -9.963369 2.6776452 -1.212152 0.9877844 1.1188099 9.078086 13.968318 -1.9457904 -11.385967 6.7815638 -0.58992517 -6.074652 8.80823 0.21680212 3.3903394 9.495104 -3.0732281 6.2159595 -0.25032273 8.459982 -0.7935048 2.207433 -2.04919 2.211302 12.034135 3.9600677 -6.4333234 -7.145049 1.9235938 1.8076583 -7.066176 -0.06264718 6.138735 2.962581 -4.0131865 -1.4061146 4.146831 7.1985245 3.584974 12.205315 0.35926408 -2.1621156 2.2029688 6.5490427 6.165506 3.9274817 5.789908 1.7531587 -0.7702757 1.6412377 2.8060472 0.9328469 3.5275786 -5.4897175 0.92748266 -4.7278695 4.134018 -2.0980253 -2.1628993 2.5889723 6.23628 -8.859782 3.7393339 -4.5038075 -1.030529 -6.0103292 6.737595 -4.032892 -2.7931788 8.314365 -5.087908 4.7939353 -15.513927 3.4404016 -7.048112 0.091333896 -4.2380023 5.89501 3.3842657 1.9447677 -0.73610073 -3.959888 3.2456994 -2.3366287 8.543156 -3.7138119 -6.6640067 -6.4388385 -2.6195471 -2.5644355 1.3440782 -4.795468 2.4181626 5.6053085 -3.016063 0.098495156 -4.5498657 10.365625 8.951577 1.6547008 -0.16136086 3.2989528 3.1497493 -5.931437 9.941172 -3.6898649 -8.688936 -5.328501 4.62859 -6.2892594 -2.7830992 -3.8574677 2.5463064 3.3949406 8.072615 -3.4078238 8.503292 -3.1335764 -5.175458 -1.4169543 0.8010914 2.7079546 0.74638414 12.829607 0.0326278 0.81222165 5.9847507 -5.0055156 -7.7210336 5.48643 -4.319803 0.60789955 8.627775 5.400315 0.48030272 -2.6734977 7.9839444 7.698294 6.3331175 2.4597678 4.816415 -1.502181 2.6024199 -2.050639 2.0173216 2.0919833 3.7006836 2.328533	8,20-DiHETE(1-) is an icosanoid anion that is the conjugate base of 8,20-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a dihydroxyicosatetraenoate. It derives from an 8-HETE(1-). It is a conjugate base of an 8,20-DiHETE.
56655567	4.1329865 7.960205 -2.3513596 -2.8433788 -8.211626 -10.75174 -5.9495845 -2.5261455 5.678774 7.404417 4.8422966 -3.111076 -1.8353881 10.302565 1.4623446 -0.6141176 11.086397 -4.602929 -15.682496 5.909898 -2.4902873 -12.770665 -10.8248205 -1.1682167 -11.052678 -2.4082944 0.96304846 15.522095 1.7438343 -6.9060173 4.379782 -3.3338466 -3.236062 7.9996867 15.571277 -3.3990242 -1.9228154 7.906168 -1.8906783 -2.726253 -4.9660425 8.541046 7.9691796 -5.704989 -3.3697248 -9.280323 -0.029290304 1.2882708 -0.46519893 10.311198 10.776191 -7.1402893 6.3903313 2.0503974 7.9747243 5.0175695 -2.6949124 6.574201 -3.3915858 -0.99601716 6.374687 -7.797075 -2.0686488 17.521778 -6.680238 1.1335608 8.050703 3.271423 4.7715607 -4.378937 -4.1526194 6.066065 -10.805597 0.080132976 2.7971976 -2.6498067 -12.319911 12.341296 3.7183645 8.663038 -8.557005 -1.5225003 -1.0629345 10.377085 2.2897947 -8.174909 5.816907 -4.3812504 14.900716 -4.783674 -0.49871677 0.4219969 -4.4329925 4.23558 -6.369849 2.5795004 5.4653473 2.808828 -1.935135 -5.609397 6.0834837 -9.41582 -10.671365 -0.3429018 6.3816457 5.096772 -4.3048515 -10.04763 -3.8918376 7.9571023 -4.67979 0.84961915 0.15504704 -1.6464912 11.66439 -6.725277 -0.9324021 3.587896 9.258805 8.083579 0.7262897 3.1591551 -2.7089322 -2.5540314 7.5740023 -16.974585 14.814349 6.610951 -4.2876596 10.467345 3.8940303 2.1938524 -15.7272215 9.981646 16.289736 3.557436 3.4046054 3.3232915 13.9194145 11.555032 -4.686445 -2.3335068 -2.78032 3.4770916 7.424616 -11.070338 -5.6214414 8.353105 -9.624666 -1.6560436 -3.2202852 1.1816518 -12.366944 5.9842434 7.2793374 -1.9504664 8.5818815 7.7668595 11.923782 -7.07487 -12.995872 2.7636251 -4.708591 -6.6735716 -8.053635 -1.6002657 17.92363 8.901429 -13.135716 -1.9865413 3.014402 12.320097 2.057105 4.8612037 -5.839796 -5.293211 5.4785366 14.009321 -4.119365 -0.6153423 -3.9765613 3.794439 -11.196774 0.22201663 2.875991 -2.1652644 -6.874525 1.8181281 3.8331602 2.1475365 9.286175 7.168675 3.8475382 -2.035627 5.4745226 -0.024436459 11.243463 0.81958985 3.603411 6.2782774 0.34928185 -0.7643459 4.415654 12.765001 4.077782 1.414687 6.7524095 0.06950444 3.964513 6.9440365 2.574698 -5.2158995 -6.0248933 -10.111457 -0.55492467 7.1368136 0.48022258 -2.7780483 4.775198 3.1489646 2.0333734 -3.435773 -4.341819 4.490353 -4.463341 -5.9750443 -6.747029 3.442796 1.2192553 8.302754 4.0694647 2.409685 3.7548292 -1.513698 3.0462925 4.9176545 5.421578 0.06428425 -8.209588 -9.202004 -3.8717 2.4224057 -3.7948937 0.7275512 -0.98601264 -3.3453221 -0.61504596 1.0224881 -4.3288584 -7.7845554 4.51725 2.5832136 -4.9816194 3.7859588 2.1929848 7.831296 1.5508946 -5.6341963 -0.21907629 4.340862 -6.602298 0.3504765 -2.6118891 -3.3894928 -5.638082 -1.9430523 -0.108346954 0.6883252 6.1961417 -2.1015904 -1.8328888 -5.2890306 -1.9081798 9.108154 8.34985 -1.3180674 -1.2162056 0.82894254 -0.72425914 -2.384596 -13.623211 -3.251779 -2.4039931 4.7308493 1.3830492 -8.279805 -9.120029 -4.5189114 9.111332 3.5295312 6.5216665 -2.9466531 17.840595 -0.64709204 -3.2921128 -18.350212 0.05138302 -5.1609106 2.8036826 8.441376	Klymollin C is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, a eunicellin diterpenoid, a macrocycle, an oxacycle and an epoxide.
13257	-1.0609819 4.2653227 -2.695676 -1.8754349 0.96638614 -4.7673945 -6.2175846 3.5131547 -3.6695313 2.2647932 4.6444573 -4.3015895 0.6082092 7.3606462 3.5780714 -2.3209429 3.1136587 0.50178415 -6.919492 2.7224355 -3.5188699 -0.32875812 0.9995992 -3.8792937 2.4818928 -1.0307782 -1.5219071 5.2748437 -1.7876114 -3.302412 -2.01923 -0.9584914 3.1683207 1.4906611 -1.3868558 3.5526204 2.1695366 1.9090854 -0.1210444 0.36970034 -1.1274774 3.2273946 2.8244483 -4.0676193 -1.1908466 -1.2177185 7.0426564 -2.782017 -0.3174027 1.4158691 4.012732 -0.2709034 2.0541964 2.7857301 -3.3815799 -1.9614401 -3.2021728 -5.675053 -4.323959 0.4592721 -0.9381693 2.0092597 -1.2794019 -0.3310044 -2.5556867 2.4040582 -2.3832293 0.97670084 -1.8726554 1.7804087 -0.45211822 2.1779525 -0.55653614 0.21517399 -0.9686462 -1.1602681 -2.3272874 4.473324 5.067819 6.106727 2.6909316 -2.5018868 1.4704218 -0.6778831 -2.9364495 -0.27069137 1.5629053 -2.673314 4.131619 -1.4443119 -1.0431759 -5.859319 -0.566736 1.0205576 1.0632188 1.3986162 -0.98790276 0.7106391 -6.3824344 0.22038358 -4.492662 -3.391616 -3.5868738 -1.4536849 3.3326068 0.26456678 1.290726 -5.2453356 2.450876 -0.59925747 -1.9289433 -3.4076176 -3.959326 -2.3345864 6.337516 -3.6555805 4.3409495 0.90982014 0.33444396 4.7334785 0.51512647 -0.42927563 -4.617501 -0.8143858 7.2032175 -5.205262 1.6905429 4.128253 0.86548704 0.80798787 4.6012053 1.4350553 -5.6759143 -0.1275872 4.5382395 2.8389096 -2.932135 -5.4261384 -1.4017209 4.8467555 -2.041024 -0.5795351 -1.0491045 3.7075827 7.8771834 -3.7667646 -0.4889319 0.54198503 -5.0496736 1.3965783 8.200296 -4.9238124 -10.481041 1.8188484 -1.6001925 -0.20469904 1.5433574 -0.4995733 -0.6387367 -7.181102 0.4185683 -1.1019758 -3.673657 -2.6767433 4.378303 -1.7128739 6.516151 3.2265065 -2.5942342 -3.2805772 -1.2818513 -1.8136752 5.1425557 -0.7108751 3.153534 -3.5317764 3.0908506 -0.8281787 -4.813752 -0.2978122 7.964363 -0.32769346 -3.722004 -0.93221515 2.6252642 0.37570328 -6.5781946 2.0477748 -3.1638052 -0.15518956 6.7127275 -3.1330562 -1.3797989 -2.6366475 -4.8814898 -2.2718272 2.6131053 -0.4708705 -2.2552178 -1.2518405 1.4913393 -8.726333 1.1606402 1.5424395 0.7225822 2.2139723 0.6626861 -2.143592 6.634542 2.255257 -1.4096746 6.620821 0.72213995 2.2679188 4.051204 1.3063352 -2.4689407 2.8406312 -1.4128389 -3.1933568 1.7699652 -7.6204805 -5.133742 -4.6711698 -5.6896925 0.47797704 6.3644075 -1.4100993 1.2481753 -3.2349017 2.5782878 8.273769 2.1878843 -1.6279712 -3.3273556 -0.6511483 -2.5102394 0.5580844 1.8224059 -0.89641833 0.86186063 -4.7006283 -2.5524828 0.1039044 -1.7016317 -2.2028973 3.0294352 0.57494414 -4.9832478 2.48393 1.1219642 4.7065415 3.9993749 -1.9881471 -3.652307 0.31961587 2.7497048 -2.5142555 0.99586916 -6.5261497 -0.7838505 -1.260234 -5.5521407 4.3094497 -5.9728966 -0.7096903 -3.1179066 0.12462263 -0.26746854 4.529589 2.7924848 -1.8094432 0.98203146 6.582133 8.1205435 -4.3979845 3.2211175 5.5609245 0.32297093 -1.006655 -5.776224 -7.556251 -4.039264 6.220019 1.7109581 -2.7804356 4.575638 -0.33005852 3.9060845 -0.23611602 0.91450673 1.9123602 5.1115026 -2.7880561 1.4957092 -2.5720148 0.97247684 0.7989701 -0.26730764 3.0296078	1-methylphenanthrene is a member of the class of phenanthrenes that is phenanthrene substituted by a methyl group at position 1. It has a role as a mutagen.
136877	0.3251287 1.7673861 -0.5303576 -2.5942008 1.5996715 -3.092256 -1.197708 3.4906044 -2.0914707 1.518226 0.8517941 -4.076878 -0.4241221 -1.8196098 -1.8751371 -1.6641248 -0.2355088 1.688088 -4.84467 0.2704296 -2.3499138 -2.2454693 -1.0732826 -6.0541444 -0.4402309 3.5098703 -0.07434709 3.2440624 -2.533296 -2.9107928 0.03482601 -1.9866633 0.889333 3.4668074 2.1767995 2.6438234 -2.9013197 6.398855 -0.47179976 4.038923 -1.6020285 -2.9767742 -0.40878084 -0.4339789 -5.609635 0.16731873 -1.6048698 2.238787 -0.57672536 3.2754433 1.7990035 1.5286711 2.334086 3.2396405 1.4937729 -2.6551237 1.4518012 -0.9279482 0.5741906 -2.5791502 -1.0194904 -4.028185 2.199549 5.121739 1.0534045 0.36385757 0.22421253 0.36140275 1.0901836 -0.13837041 0.714163 0.6678827 -2.6009138 2.129624 -1.293437 -0.9204637 -0.8756573 2.406667 1.0828943 1.6276047 -3.3980792 -1.9544365 -0.44713107 3.76609 1.3909178 -0.67634284 0.799587 2.2648246 5.234831 -2.2435756 0.13327186 3.295183 1.4646574 0.5225361 -0.39652213 -0.7519108 0.28704405 -0.8868826 1.7507491 3.3894389 2.1282394 2.044054 -2.3739882 -0.8420553 -3.2063243 1.7270697 0.6182171 0.5373892 1.7455747 3.8763382 -2.2052984 2.2537303 -3.7749405 -0.86100996 0.69789445 -1.4148403 0.51039946 1.7452536 1.8667262 4.457787 4.12928 1.8788192 -4.315014 -0.32728925 0.733032 -5.460358 3.333005 4.4988647 0.3228749 2.4537053 5.260098 -2.8944077 -1.435896 2.226658 3.336828 -0.9372762 1.5168926 1.5370047 7.6667037 0.25090808 -2.8084521 0.6094856 0.62538064 3.1595037 5.326374 -7.135811 -3.8244305 6.0058904 -4.826567 1.3337992 2.3105664 0.00938639 -2.9871721 1.2913193 -2.636056 2.362111 4.8129487 4.911841 6.77822 -0.46421766 -5.329154 0.6822192 -3.1228764 -3.3772802 2.8188987 -0.7576852 4.325612 4.0824428 -2.0235972 2.812984 1.7779683 2.9848409 0.50432885 -0.050351948 -0.673992 -0.85746473 6.8669515 2.699568 -6.1139846 -6.0665355 1.5022475 -0.49058378 -2.753879 0.18152648 4.581748 2.88394 -1.1615783 -0.1818322 2.272821 3.989137 3.4185128 5.4457955 -0.970399 -0.8882122 -1.717088 1.3678434 0.62073195 3.8304987 2.7401593 -0.18754113 -4.3556175 -1.0603788 1.8888779 2.481337 0.23442098 -3.4728696 0.52753216 0.73423004 0.25791687 0.6955967 -1.4410961 0.6176225 1.9760735 -4.324952 1.5577803 -0.706038 -4.182475 -1.8120815 3.7488413 -1.208513 -1.3240434 2.6773176 -2.6221757 3.2803707 -8.284099 0.14188457 -2.6103044 1.0216565 -3.3063493 3.0094557 -0.3741487 0.9944874 -3.6470416 -1.6356368 -0.030948672 1.4816238 5.517448 0.4991572 -1.6109766 0.5345938 -0.502092 -0.9975231 0.7801528 0.27390996 1.9071518 -0.31133783 1.4244561 -0.9351519 -1.8533931 2.5375056 3.8522024 -0.5716761 -1.5600728 1.2219259 0.32081598 -1.3372936 3.250443 -4.720151 -2.5122764 -2.2818058 0.96018565 -3.567199 -0.19668266 -1.6577839 2.4468582 -0.35888866 1.5483373 -2.9369056 3.298836 -1.733281 -3.3001058 -0.053510375 2.2405674 1.4927692 0.92985666 4.684861 -2.317944 -2.5325108 1.266942 -1.6745529 -2.6888008 -1.3842962 -0.25086048 -2.2529423 4.098806 -0.07432485 0.8586727 0.38210815 3.0017245 1.565771 5.0076094 -0.18084963 3.1984632 -0.22635704 1.1450824 -4.338397 2.5578785 -0.20046589 2.67276 3.242934	9-aminononanoic acid is a omega-amino fatty acid that is nonanoic acid substituted by an amino group at position 9. It has a role as a metabolite. It derives from a nonanoic acid.
6992341	-0.15076306 2.9181974 -1.1358209 -5.075067 -0.50088423 -6.0271764 -0.3843459 2.7294738 -3.0392334 0.23384146 2.5369186 -7.236738 -0.41736233 -1.8472155 -2.991295 -2.179722 -1.9063386 -0.7372392 -6.8986115 2.7096467 -6.2177887 -4.339081 -2.2448974 -5.7249513 -2.7483685 2.312512 1.274933 2.7874458 -2.6068125 -4.4291115 1.4899373 -2.2778833 0.5518317 5.4388003 3.8057392 3.6993988 -2.8576002 3.7834291 -0.6253299 6.239663 -1.2382783 -1.383149 -2.411411 -1.1819971 -6.9924045 0.05456645 -0.45618808 2.646732 -1.5322391 4.8004365 3.3314517 2.0282376 -0.10701181 3.0098422 2.9176438 -0.72446483 3.9685555 0.50250643 0.033841692 -3.5466223 -1.85204 -4.4835835 6.05826 5.8706965 -3.3230033 3.082395 3.7721112 3.148368 -0.53853446 0.770872 0.08109667 4.546879 -6.1666727 -0.54784226 -2.9119964 -0.554822 -3.158061 1.6428863 1.1144328 5.9748526 -5.919269 -1.6984391 -1.8966675 5.68816 3.4211965 -3.1884012 0.55172056 3.4896514 6.5165153 -0.6269144 -1.4129316 0.4352654 -1.2837293 2.7738562 -1.6955353 2.327773 0.24059358 0.21306768 -1.9169636 3.2228653 2.80513 1.9378016 -2.0131555 -1.9298515 -0.90475243 -2.165086 -1.8835832 0.7156167 -0.8603969 3.983843 -3.6379042 -3.0200799 -5.393117 0.48977536 1.2962432 -2.0644484 1.9411819 3.864893 2.616011 5.0153685 2.5084188 0.81732774 -5.0525045 0.02060508 1.6596327 -5.5094028 7.335236 7.244805 -0.5784453 0.94016623 8.135663 -0.62601095 -3.7958834 3.9648426 4.6115894 -1.4676158 -1.59072 1.110179 9.671105 -0.7682127 -2.4914021 -1.0566126 0.7185006 3.921056 6.543993 -8.363645 -3.5310304 5.1088967 -4.9418054 0.19193515 1.5165832 -0.7356818 -4.0741425 2.9171672 -0.8733839 0.84024674 5.284323 3.7563891 5.1588616 -2.0206668 -4.6670876 0.114228785 -2.6509874 -5.0519323 1.1565077 -3.804381 7.52534 3.5039227 -2.1421318 0.90289205 -1.2175282 4.8640633 1.0652379 0.6190416 -1.2268709 -3.0844002 8.989919 5.9948974 -8.47792 -10.069389 3.762051 -1.2068936 -3.6261733 1.2561607 5.625153 3.629099 -1.3767306 0.52459943 3.6466172 4.6109996 5.3151293 5.743798 1.4226912 -4.3867927 -1.1065848 0.41850418 1.330686 3.378028 2.1179552 -1.4342937 -4.051804 -1.3010049 1.9166456 2.8114145 -0.24423411 -1.8229259 3.1112068 1.6382344 2.60542 1.8310795 1.0180523 -0.29134607 0.15969598 -0.93044287 1.1386067 2.753043 -4.4625125 -0.20443061 3.3662622 0.24915397 -1.0808628 1.6399311 -3.026875 2.5165842 -8.781125 0.0427562 -3.9250956 1.1668735 -5.2606874 4.5438676 0.17947541 3.7404938 -5.6921563 -2.656305 2.5451837 2.0414805 4.151057 -0.09612587 -0.6243988 0.001628153 0.3103814 1.1185381 1.200376 0.21044496 1.7141222 -1.8786004 -0.9251773 -1.2545627 -3.0441742 1.4770931 5.0150614 1.2515453 -1.1783016 2.9312165 -1.8177317 0.005700931 4.191311 -3.8193073 1.1072228 0.7307593 0.48884395 -3.8124216 -1.161249 0.4246452 3.0193114 0.9637001 3.5378785 1.290628 4.50737 -2.7654588 -2.467701 -0.5370445 1.4143039 1.8390361 4.8736224 0.23496301 -0.8168438 -0.4662105 -0.83638847 -1.575113 -4.0291777 -1.0867659 -0.45629323 1.4947215 5.979765 -0.9711976 0.42741734 1.6458156 2.7459488 -0.8132538 7.6042066 -1.2635189 4.4159546 -3.8614552 -1.795723 -6.7702084 0.0856657 0.42351627 2.1559143 2.6149163	Lys-Val is a dipeptide formed from L-lysine and L-valine residues. It has a role as a metabolite. It derives from a L-lysine and a L-valine.
9576037	-0.3000804 5.431404 -3.8416448 -1.557766 -0.6911502 -1.7011409 -7.33244 2.4997604 -2.7837121 3.3775048 4.8251805 -5.86789 2.4382784 7.1791773 1.4942163 -1.3429455 2.5987406 1.5085962 -6.1149583 2.5374517 -2.6850784 1.7288116 -1.0148921 -3.089406 -2.5023184 -1.9472343 -1.2304616 4.988304 -3.2804356 -3.715053 -0.2362774 0.11508414 2.848132 2.9199507 1.313697 2.34409 2.3687603 0.79326516 0.22768365 -0.79086494 -0.9870478 1.2753248 0.570569 -0.7076363 -2.4407887 -1.2058539 5.0721397 -3.3435676 -0.6494696 -1.7303053 4.306092 -1.678449 1.7602193 2.2843976 -2.2305274 -0.7090262 -2.3150601 -3.2325606 -3.802474 -0.9879664 0.7823611 -0.89070916 -0.36611503 2.1947174 -1.2172147 0.40171036 -0.89434266 1.8228903 -1.2433711 0.36486104 0.35334373 1.7429776 -1.8581079 -1.6897367 -1.0443903 -0.95465547 -3.4822345 3.855948 6.0348625 5.2355804 1.7848021 -2.8970957 2.1093006 3.5846598 -2.1273577 -1.5083677 1.7898883 -1.6638434 6.276971 -4.079775 -3.10286 -2.8772373 0.3964706 -0.4721521 -2.442234 1.8187329 -0.60531896 -0.4009844 -3.3359692 0.0394464 -1.834965 -2.7713203 -3.681227 -1.8440201 3.4243436 0.44102556 2.0437372 -2.857732 -0.15121517 2.6960673 -2.0035748 -1.4431865 -2.8500757 -3.730279 4.695163 -2.3526263 1.054486 1.0891898 2.6106253 3.6016588 1.1609128 -2.0157275 -4.315942 -1.2908657 5.559569 -4.6182323 5.7536125 3.5069258 2.6014159 2.7547302 2.4811902 -0.7077599 -5.0387907 -0.05521535 4.9613094 0.75387913 1.4778911 -3.3835773 2.2070172 5.4368844 0.18531808 0.3167322 0.7922758 3.2126694 5.799773 -3.4799688 -2.3657954 3.8144093 -4.598285 -0.12713107 4.39453 -2.3894892 -8.448603 -0.68809944 -0.26053923 -1.8377136 1.5958834 1.0837173 1.6525913 -4.6593366 -0.69810116 0.64909184 -5.476063 -0.61676544 2.8650377 -3.8864524 6.9304314 2.1386638 -0.98203546 -2.8547392 -2.0039597 -1.7961353 5.5241055 -1.7849879 2.025361 -2.4887888 1.4368919 0.18945372 -1.1252915 1.6558543 3.0114377 -0.4915712 -2.8042707 -3.212843 3.9414568 -1.5309396 -4.5189395 2.1925528 -0.8988064 -0.6161393 8.741002 0.5077761 0.59462404 -2.0899286 -3.2021542 0.18676798 1.3819354 -2.8931596 0.3996241 -0.40360785 2.7658963 -5.7674155 0.926131 2.3563752 0.8211488 3.837535 1.5655226 -3.2671406 6.2303333 3.1710927 1.0300362 5.898783 4.3411427 3.495243 3.6877208 1.0130213 0.98023206 2.009601 -2.5934384 -1.2619416 2.3177714 -9.408988 -3.9739895 -3.3360593 -4.774839 0.040219992 5.048134 -5.763308 0.44508547 -4.1352553 -1.0988216 5.001774 2.9538064 -1.1836684 -0.1692221 1.2152079 -2.7603316 0.5720111 2.060101 -0.9206872 0.74146813 -7.096082 -4.2954087 0.35104468 -0.48727027 -1.4745917 4.544031 1.6266044 -2.8256967 1.421512 3.0015419 3.4860935 3.8219528 -0.5988879 -2.9571884 1.4858663 3.140918 -4.268851 -1.1821942 -4.483115 -0.51852447 -2.7060785 -5.5528555 2.0020456 -6.1686854 -0.86299497 -2.5265555 1.3720542 0.49651465 3.3660216 0.41957772 -1.1559885 1.1577204 5.58825 5.350011 -4.6043396 3.3288267 3.5677836 -1.0375918 -1.4625741 -5.7759986 -3.9898279 -3.8941483 3.923011 3.5691597 -3.625347 0.95249724 -0.26352808 1.0665042 0.32701856 1.0104982 1.1528633 4.359674 -1.9129504 2.6228645 -2.1861274 1.0844752 1.4538327 0.033078566 1.4368157	Pymetrozine is a member of the class of 1,2,4-triazines that is 4,5-dihydro-1,2,4-triazin-3(2H)-one substituted by a methyl group at position 6 and a (pyridin-3-ylmethylidene)amino group at position 4. It has a role as an antifeedant, an environmental contaminant, a xenobiotic and a TRPV channel modulator. It is a member of 1,2,4-triazines and a member of pyridines.
159931	8.930872 2.4635034 0.44752908 -2.035011 -8.011293 -1.3906069 -3.113748 -1.7983844 3.2175744 11.901383 12.169602 -7.641554 -4.208152 14.084112 3.8334079 1.0576386 21.275833 -3.382051 -11.252608 4.105952 -5.0518966 -14.157386 -8.220368 0.5401125 -11.64939 3.119946 0.2508094 20.554188 -0.8333911 -7.5055327 3.8072345 4.6252265 -1.9498054 9.129402 14.656128 -0.44284654 0.41885233 4.5262794 -7.0306525 0.31032658 -8.583717 4.775353 18.09556 -5.358911 -2.4470522 -0.14606768 3.7102432 -1.9380367 -2.5242198 5.7412333 6.5992785 -7.350378 6.8236527 -1.0465525 2.6953053 15.207902 -0.38364688 11.2298565 -1.7907113 -1.3449636 11.88545 -10.93688 -2.2862673 18.247839 -4.5557685 -6.8238063 4.522856 5.1198993 3.6914778 -6.1746235 -9.834784 1.0246264 -10.769451 -0.3611508 8.161245 -4.6982307 0.7127335 12.729681 5.7304273 4.1225753 -4.0772305 -0.5650044 -1.2194922 10.864544 3.6469958 -7.3384156 5.84632 -6.831197 13.81658 -3.739376 6.6868105 -3.4786448 -4.976869 3.6450753 -1.2326504 9.109158 0.051046714 6.9053454 -5.1339865 -3.421544 2.3382618 -12.399869 -6.1593094 3.2788382 7.631225 8.172148 -11.310208 -8.835449 -4.1705933 12.629258 -12.005087 6.467077 4.3984323 -3.397188 8.878813 -7.9721246 -1.0830137 -2.43577 7.381114 11.165753 2.4835994 6.017084 -3.3730168 -3.6118722 10.090548 -14.584449 11.074686 3.367164 -4.9126854 12.390665 0.21003355 1.0338793 -13.615114 3.2537806 9.815438 5.2425866 5.950618 5.17583 12.211556 9.253647 -10.311586 -1.1934228 2.4366512 6.354469 2.050389 -9.728309 -10.433626 8.371654 -5.749727 -0.40763986 -7.81402 -3.0648417 -8.913277 5.4994984 7.012096 -2.1146772 3.9627922 5.7590947 10.810336 -6.0510902 -5.025602 3.5405607 -9.111114 -4.4230604 -17.838057 1.9148831 12.9886 5.281318 -7.789278 -6.4867163 2.9706683 9.053247 0.032554366 1.3434672 -4.1016307 -4.935303 -1.8714387 11.183248 -3.4216201 4.348016 -4.8728247 4.591428 -9.029725 1.1290389 6.2750077 -0.59893936 -4.8431816 1.3611931 1.9357629 2.0263858 8.692118 6.1888413 6.4211135 -9.292578 8.588975 4.107702 7.774819 -3.8859482 2.5346148 5.5602756 5.3528414 4.771318 6.784012 10.427212 3.284136 6.5822163 6.486682 -0.72395456 2.9137602 7.347813 2.3517005 -1.5360808 -9.684013 -8.190984 3.7753634 2.906206 1.2902801 -3.7989001 1.6032215 4.8337803 8.331307 -7.5861883 -5.945019 -1.3452994 0.3782214 -12.724848 -4.4729166 3.0576894 2.395434 9.014564 -1.7310956 0.78716314 4.8238544 -2.1989026 1.7005669 4.576374 4.9791946 -0.08697286 -3.073658 -14.444706 -6.7129607 2.1922255 -6.231629 2.7494562 -8.195832 -0.42454615 -1.5212692 8.709348 -5.7348123 -6.5814705 2.2185948 3.640737 -2.2470915 2.9161456 -0.34678936 12.028867 5.593352 -5.9232993 2.445009 1.158792 -11.472889 5.6660485 -7.279788 -0.7958878 -5.143069 -6.925342 3.9124453 -2.3493838 8.748614 -2.109856 0.77758133 -3.1183472 -4.5398173 11.003593 9.853437 -1.8707585 -5.775703 1.6461377 -4.2784095 -7.857666 -14.062014 -4.6329045 -2.3393445 -0.14927971 -1.2824062 -8.500988 -16.313347 -1.9211352 14.003598 6.88999 7.362744 -3.16191 18.529474 3.8595138 -7.2397304 -17.933052 1.2411296 -1.5233169 2.5696115 7.229314	Zeorin is a hopanoid that is hopane substituted by hydroxy groups at positions 6 and 22 (the (6alpha)-stereoisomer). It has been isolated from the fungi Aschersonia and Hypocrella. It has a role as a fungal metabolite. It is a hopanoid, a diol and a pentacyclic triterpenoid.
6971064	0.16147353 0.56676656 1.2289922 -2.2424283 -1.4921746 -2.9602115 -0.33570004 1.2656211 -0.51441616 1.2989547 2.1222482 -2.2197206 -0.04980222 -1.1830322 -1.0735514 -1.4202893 -2.0045555 -0.38423523 -1.1989549 0.29206106 -3.703751 -2.318506 -2.5678701 -2.1665592 -0.82343715 1.1774082 0.82232493 1.3735936 -0.7078913 -1.640055 -0.20115282 -3.5162845 -0.84082615 1.4596783 2.2534456 0.63476205 -0.67344326 1.5093375 -0.111533016 2.4833548 -1.1534941 -2.3466978 -0.19735016 -0.34254137 -1.6185361 0.4501316 0.7206855 0.9021542 -1.0633907 2.3444552 3.4310486 -0.41365576 1.4610568 1.4162456 1.33218 -0.6680733 1.199059 -0.24081285 -0.9205005 0.05265154 -0.054465644 -1.3156892 0.6215248 1.3280027 -0.8437504 1.1918361 1.3471355 0.11786437 0.6629934 -0.10537968 0.27572185 2.0059052 -2.009042 -1.35921 -1.9854448 -0.5877561 -1.7751641 0.19356218 -0.5553558 1.9609014 -1.3919011 -1.0405569 -0.69494987 1.0704881 0.7721109 -2.0189514 0.5585365 1.9448743 0.971082 1.2993958 -0.3861683 0.67394716 -0.87705225 0.2140343 -2.0095994 1.2241008 0.14620902 0.5395807 -1.2902001 -0.53484446 0.93873036 -0.24059841 -1.3220041 -0.916652 -0.8788958 -0.83665067 -0.26481718 -1.045775 -0.2656682 0.6671997 -0.79419947 -1.9339685 -1.1373752 0.88426876 2.1077209 -0.2874996 1.1764501 -0.18423747 1.6125741 0.9650729 2.2324808 -0.42211193 -1.7687811 -0.5868648 -0.11686058 -2.0124667 2.9177995 2.3660457 0.21287093 -0.6404468 2.7845678 0.054784995 -1.7642602 0.8528774 0.9466678 0.62613636 0.75081915 0.1323045 3.6662662 -0.434597 -0.74451417 -0.21519446 0.1528224 2.0909326 2.1005328 -2.07167 0.5996181 1.5239236 -0.48540342 0.40353242 -0.47160912 0.6928301 -3.168564 -0.6229937 1.0885301 -0.45619646 2.3683822 0.91125846 1.2397742 0.15818779 -2.111898 0.84636116 -0.021522716 -2.5916471 0.22855288 -2.5954332 1.7081245 1.2298775 -2.4427154 1.4469603 -0.117672 2.2486804 -0.13790217 0.12516269 -0.09817512 -1.4672638 2.0899336 2.1685562 -0.9941281 -3.9019086 2.116711 0.52827084 -1.1114137 0.56240505 0.5383428 -0.70594555 -1.3429744 0.7787082 1.4086192 2.4552102 2.0012481 3.8336666 -0.51789904 -0.33631456 -2.2685375 0.11678155 0.6418422 1.21615 0.71860373 0.22704223 -2.499399 0.17516005 1.1732024 2.2382753 -0.95302796 -0.71366155 1.6014158 0.48742634 1.0091412 1.7208701 -0.6469583 -1.1736898 -0.6576271 -0.4613154 0.026279107 0.29966065 -1.5722759 -0.4458697 1.1340786 0.21023156 0.1020662 0.8120883 -1.2556521 1.0083517 -2.9255383 -0.58589447 -0.86791956 0.20461224 -2.3380919 1.5459614 -0.0978747 1.6840197 -1.3102574 -0.52465266 2.103196 -0.73746765 1.9914608 -0.62309146 0.23606774 0.92836046 0.93326473 1.0302979 0.015575916 -0.6972718 0.9182724 -1.3332305 -1.4286275 1.0347241 -2.0598056 0.18314913 1.8918699 0.9657841 -0.24993785 1.3335819 -0.18145096 -0.18219203 0.76880443 -2.5202389 1.1392488 0.44630674 1.2635899 -0.37594816 0.52697986 -0.5566569 0.46270567 1.3260236 0.6675248 0.57963395 2.2757366 -0.23257874 -0.34816945 -0.19302058 1.2032628 1.7542276 2.4882417 -0.886214 1.9152155 -0.35201722 -1.3984201 -1.0598991 -1.12201 -0.3126735 -1.9233091 -0.026766587 2.81968 -0.38831145 -0.5809322 -0.061879642 1.3896495 0.27767032 3.833216 0.76738846 1.3646394 -2.529173 -1.0503925 -2.9589128 -1.188623 -0.65141696 1.7065605 0.5480467	(R)-3-aminoisobutyric acid zwitterion is zwitterionic form of (R)-3-aminoisobutyric acid having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is an amino acid zwitterion and a 3-aminoisobutanoic acid zwitterion. It is a tautomer of a (R)-3-aminoisobutyric acid.
44140586	-1.343079 1.4861035 -0.9263294 0.32686412 0.54779774 -0.745263 -1.9024348 -0.21353859 -0.5699013 -0.83265966 0.94750434 -0.7255752 1.3444862 1.4670924 1.2783724 0.36183053 0.021115601 0.8506063 -3.2125487 2.0822835 -1.9786758 -0.45530945 -0.11794151 -0.97837 -0.7330946 0.14725593 -1.7024065 1.1441001 -0.1730015 -1.1117184 -1.1326933 -1.0660571 2.3171165 1.3144891 0.82587916 1.3801837 1.0120312 0.39025652 1.016321 -0.044195943 -0.40599072 -1.4202667 -0.21339661 -1.3569014 -0.19582689 -0.69683486 2.2134876 -1.8175968 -0.88205695 0.5428525 1.1811881 -0.5332122 2.2093267 0.71640795 0.6710468 0.16357875 -1.3530594 -1.1724843 -2.2833064 0.11880828 -0.650952 0.40737063 0.5341371 1.2586881 -0.7914567 1.1633142 -0.8111049 1.1644577 -0.56289893 0.16206814 0.045240358 2.4474773 -0.4112804 -1.4190608 -0.8079079 0.40148878 -0.4239439 0.47528535 1.7756315 2.7731059 1.1490147 0.06563708 0.62655 0.79728955 -1.2150254 -0.5025703 0.91895235 -0.06364194 1.3749939 0.23545232 -0.889169 -1.3066041 -0.0997694 0.35411716 -0.18256739 1.5650395 -1.1507885 0.15262383 -1.9883003 -0.500477 0.37308568 -0.89768726 -1.7188333 -1.046405 1.5593435 -0.8521117 1.5661266 -0.54288334 -0.33191317 1.248568 0.39736244 -2.0712512 -0.8297489 -0.8807124 1.279025 -0.7580034 1.7522168 0.057855222 0.12933269 1.1731293 0.81640273 -1.746635 -1.8933848 -0.18066524 1.1787722 -1.0620782 1.9449469 -0.01663696 0.9145501 0.50398207 1.6355246 -1.4199532 -2.3487842 1.4301434 2.248972 0.9759796 0.41499585 -1.874501 1.254373 1.7187108 -0.37051857 0.25261855 0.86431587 0.7675225 1.7849575 -1.46896 -0.7155806 1.0968734 -1.8333867 0.54217464 0.98516726 0.30402994 -3.5059469 -0.4320457 0.29725388 -0.76108766 2.3751142 -0.67587817 -0.78908306 -1.5821508 0.92472756 0.68628603 -1.7685653 -0.23653509 1.3820528 -2.4978566 2.4072924 1.2004323 -0.31596768 -0.11756913 -1.6302745 -0.72851884 1.3217605 -1.3481042 1.6809902 -1.3681612 0.05864635 -0.9790987 -0.30783972 -0.34847364 1.8267636 -0.34627393 -0.25791544 -1.6412958 2.0849912 -1.1972115 -2.873853 1.7796731 -0.3216712 -0.7557907 4.072566 1.1466407 -0.7498746 -0.44970304 -1.4429545 -0.011935266 1.4615899 -1.7739786 -0.3866693 -1.2448168 1.5201378 -3.1001544 2.2348747 0.24081057 -0.46675718 0.8036017 -0.32609326 -0.4524382 1.1485763 1.2661498 -1.465076 3.3719718 1.7536008 0.21130711 3.018642 0.0077879243 -0.971746 1.1016238 -0.9737506 0.0094317775 2.153459 -3.372551 -0.7300516 -1.0964841 -1.8599588 -0.105311505 1.0537932 -3.406672 1.9639187 -1.2458862 0.28435135 2.2896473 1.6210549 -0.29379433 0.47105935 -0.38693294 0.09337951 0.73261535 0.17190512 1.4769516 0.95801926 -2.8573437 -0.99163467 0.6968701 -1.0357023 -1.082224 1.479466 0.43987796 -1.6967595 0.26510513 0.35928175 1.5226765 1.575167 0.27705747 -1.7065601 -0.20005526 1.2734936 -1.9783196 1.1472976 -1.2111222 -0.61524034 0.35376894 -1.5690265 0.7226598 -2.401654 -0.52543473 0.029729668 0.35486898 1.0550685 1.3608291 0.746038 -0.73581934 0.2111593 2.8428345 2.794161 -2.770617 2.1746154 2.2731996 -1.0131029 -1.2064023 -1.4724392 -2.337473 -2.3270688 1.9158789 1.2718934 -1.0608505 0.20277126 0.22232443 0.681814 -1.4688067 0.91174895 0.779896 0.38793606 -2.1710243 1.1983459 0.6428156 -0.15734646 1.0623618 0.47890177 -0.4612749	2-chloroimidazolium ion is an imidazolium ion having a chloro substituent at the 2-position. It is a conjugate acid of a 2-chloroimidazole.
131708306	-7.4100738 11.663643 -0.96841156 2.3336513 2.4922926 -47.796566 1.6323662 3.9491148 20.800224 10.110452 6.6874228 -13.10058 -18.639853 14.187985 19.007032 -12.479629 4.485034 -14.774001 -45.811142 26.74585 -23.046793 -27.421839 -15.981119 -12.600027 -13.235141 0.31902835 3.4047782 13.54268 -9.128917 -7.5236416 -2.8018272 -1.4692925 3.5631542 25.088629 24.393385 8.4361105 -10.263531 22.22511 0.66832924 -2.50868 -17.197948 9.265029 3.4441526 7.8418465 -10.30076 -2.5570242 6.6058106 2.3201995 -8.143256 40.322884 13.592625 3.680694 24.888834 11.077975 20.560822 10.747269 -17.356876 18.263477 -9.834839 -7.9344277 14.762713 -14.044778 -1.0711648 9.415351 -21.4847 2.4707587 10.4566 10.950268 4.1601434 -8.156141 7.609385 1.0350175 -13.541999 4.955626 -3.7745843 -19.521896 -35.478497 27.577574 10.879689 17.789026 -9.002756 -16.750412 -7.7362423 10.594815 8.741527 -8.879454 0.06802542 9.227783 18.64414 -4.158484 -0.3973393 -3.2742093 -9.936557 10.903442 -2.952494 -7.744985 25.966726 -4.9722977 -3.4248772 -0.94132656 2.7015214 -0.35666734 -30.466873 3.9352183 17.947115 5.440572 -9.743104 -5.4511323 4.652184 6.127094 -29.469725 11.593765 9.2322445 -6.732267 22.483438 -12.569264 -3.2926002 13.291187 13.972543 27.141489 23.131514 5.843387 -24.114408 -21.185469 20.251501 -29.57931 35.906445 8.400339 -20.64411 15.564072 4.939657 3.93653 -17.330132 32.051785 34.64359 6.477998 17.48741 -11.890897 25.140928 24.998045 -18.799948 -3.8757775 4.9959517 4.75126 46.658497 -12.552305 -18.473871 28.537382 -16.875324 0.22414494 21.193195 -4.6094785 -3.8853118 -2.2289104 0.85953486 12.429415 33.767624 9.938021 30.996706 -4.708731 -29.238874 1.6302743 -20.655123 9.066443 10.037849 -8.555677 48.82202 9.985387 -27.562181 -7.289922 21.746744 19.433004 19.691229 -2.3448298 -6.1760406 5.719394 29.691055 29.480007 -5.89089 -4.525418 -15.886898 16.540098 -21.331503 1.5190718 5.645884 2.7641933 3.1946857 -10.304116 11.881815 0.510321 16.421192 14.5093355 13.766884 17.871994 -0.18524906 2.602219 15.535794 2.2591944 0.47605708 0.11286945 -7.1014156 -17.627832 19.783197 31.046614 10.520571 5.6650176 -1.9556949 4.1527295 4.747753 22.765972 -4.432937 -3.5330257 -14.759241 -5.1899905 -0.59463835 13.31132 -3.6551216 -7.811087 1.7560744 -13.873815 -12.662759 -3.983108 -11.868499 18.788181 -6.342507 -24.807936 -14.520991 15.656036 10.811622 11.352797 1.371113 17.814564 5.3642178 5.8760905 -3.4909205 2.5683703 22.462158 -0.05834891 -30.854479 -12.872768 -5.6194143 -6.1331263 -4.731423 0.5106791 7.0572643 2.798982 14.654665 -17.875565 -10.410888 -8.622449 5.3904905 11.182737 -7.6469674 10.841172 0.96148497 11.636506 4.240828 -28.003109 -6.8626323 6.8585825 -8.984576 -12.412152 9.028035 0.9459228 -1.1139357 -16.994284 10.444309 12.991906 13.35288 3.8920424 3.7371979 -2.5881581 0.9976245 14.707603 32.27804 17.430841 -1.4104037 -13.791678 18.854774 4.9892573 -8.740833 -6.0825725 3.6223433 11.648797 30.138107 -24.820362 -1.0461134 -7.0561533 28.987417 8.443134 20.96792 -21.159416 35.558277 -6.0496535 2.1818354 -26.938868 -5.5488358 -10.246809 23.39665 8.932641	HP_dp04_0002 is a heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS. It is a heparin tetrasaccharide, an amino tetrasaccharide and an oligosaccharide sulfate.
71464620	-0.68115515 3.2709246 -1.226403 -7.113521 -0.8646272 -8.118554 -0.016265586 3.4106343 -3.2936978 0.7146114 2.1528327 -7.3271832 0.16050613 -2.6722407 -2.050717 -4.0134296 -0.609528 -2.0778992 -7.87025 4.4490194 -6.6745167 -5.940859 -2.148843 -6.7673683 -2.8899422 1.2193038 4.4948983 4.0337234 -3.7872396 -6.9181643 0.31317705 -3.4683352 -0.28805518 6.3112817 3.0435753 5.0995436 -0.71846426 5.31645 -0.3778909 8.534061 -3.1470032 0.62514883 -1.8769859 -0.87955964 -9.474305 -0.29902443 0.34668112 1.9115986 -1.599996 5.735411 5.194806 2.8301337 0.91247463 4.606558 3.4354653 -0.58807015 4.412443 1.0657072 -0.52646965 -3.9351664 -0.014475882 -5.125842 7.1377115 5.336177 -5.506598 3.3341656 5.3977547 3.3094997 0.026728267 0.7295073 1.5321927 5.7461514 -7.2040124 0.25284266 -3.4242768 -1.1502715 -4.2842155 -0.3521399 1.7105724 6.0293097 -6.6797924 -4.0337486 -3.1716995 5.715259 5.0475974 -4.724632 -1.2602422 4.0027566 5.0625916 -0.5231535 -2.2586706 0.7051109 -0.82695544 4.432305 -0.48838228 2.433919 0.7343651 -1.0489492 -3.5634685 1.6497955 2.7752388 0.95868474 -3.5464754 -3.776145 -0.6085365 -2.825287 -3.9224222 0.5344584 -1.8165042 4.3596187 -4.863233 -3.8236628 -6.1259737 0.5901339 0.57907057 -1.7498215 2.5484884 5.2367325 0.7686653 5.4149303 2.279456 -0.21403822 -4.2568674 -0.52455807 1.9020684 -5.853661 8.072345 8.251848 -1.6762629 1.4805979 9.172923 0.24620304 -5.3721223 5.0238814 5.1628585 -2.3806849 -2.3537562 0.13781 12.182841 0.15161565 -1.8722438 -2.850631 0.09105711 5.1342616 7.659578 -10.190407 -2.5146556 4.6435437 -5.176681 -0.106849276 1.9080873 -1.948759 -5.437652 3.5170975 -0.33611107 -0.16433841 6.1325145 4.7570143 6.125984 -2.9953268 -8.413594 0.48820895 -2.7212324 -5.7034254 1.4160727 -6.3583922 10.140621 3.22256 -4.033649 0.043819122 -2.5118866 4.976803 3.3039894 1.854176 -0.9640519 -2.3239207 10.328211 8.265228 -8.620967 -10.329783 5.485012 -2.4424868 -4.8067026 3.0318882 5.7542257 3.4806678 -3.601193 1.230455 3.6084445 6.0239744 6.990117 6.2470713 2.4146178 -4.224986 -1.9085461 0.93585974 4.484083 3.368166 2.2517478 -1.948255 -5.2260604 -2.338334 1.3446014 5.2333655 -1.7062297 -1.8939706 5.0318866 2.305187 4.912448 3.7012093 2.3853478 0.3650306 0.115129665 -1.8252637 2.816154 1.9071478 -6.2264843 -1.1981583 3.789538 0.589648 -0.82615066 4.3711243 -4.305926 4.187159 -8.2931595 1.1671026 -2.6143754 4.35 -6.5875883 4.484527 0.6920264 2.8642063 -6.957986 -3.6745284 3.224564 1.8864653 4.3574424 -0.33788443 -2.1814642 -0.5500481 2.2681124 2.2172275 -0.17555621 -0.50771165 2.9483938 -3.8086364 -1.2075127 -0.8276955 -4.830844 0.6563544 7.685189 2.808325 -2.1986504 2.9205039 -3.4346902 -0.22296813 7.0301847 -2.4397821 1.7106457 -0.17911221 1.9334626 -6.2765193 -1.3250638 -0.22918156 1.1050715 2.0456557 3.8547707 2.59177 5.041125 -3.3877845 -1.9467566 -0.2014353 3.1119864 4.4658594 5.9509206 -1.6489196 -1.6296765 0.54577607 -2.8602536 -1.9164093 -6.4781537 1.5222764 0.9039638 2.1533113 6.0399384 -0.65793 0.4548777 1.7276478 3.896586 -2.32805 10.0458145 -2.0608444 5.4563026 -4.447882 -2.6923175 -7.8070807 0.6141761 0.66959924 4.81519 3.790088	Leu-Asp-Gly is a tripeptide composed of L-leucine, L-aspartic acid and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a glycine.
70788994	1.8809464 10.992116 3.4332685 -9.412948 4.086259 -22.241302 -5.1834965 7.972348 -2.2778816 7.4232917 12.732107 -14.663581 -3.5783062 1.3976548 4.616857 -9.595407 -0.7716801 3.3462546 -29.526964 7.7934027 -15.051128 -13.756466 -4.2989674 -21.05511 -9.137537 9.6043825 1.8889215 15.662485 -11.836972 -10.013165 0.7154298 -7.6406827 -1.4053023 15.955577 17.424055 11.212124 -9.781135 24.979616 -4.0712104 7.4977894 -7.8406477 -10.234253 0.5245774 0.6176157 -17.25417 -0.67443013 -0.6741135 4.7805676 -3.401737 21.95276 13.297625 7.442569 16.25372 10.546367 12.0808115 -5.6742706 -2.8936353 4.9974837 -2.1137648 -8.201494 1.5511805 -18.832342 2.3267486 19.746965 1.2740939 1.4762704 2.831641 -0.76448 6.2004647 -5.9188557 2.2390695 -2.347211 -9.201017 9.324818 -4.237907 -3.4263086 -13.366621 17.36375 4.28728 8.444873 -11.377828 -7.075237 -0.76916754 13.664702 4.538565 -3.2581584 3.583723 6.8918643 22.391186 -9.776569 3.5075226 6.9593678 4.0814686 0.87132406 1.15159 -2.3821766 10.775946 -1.5822141 5.909239 10.849743 6.86289 7.3918076 -15.48304 0.4711907 -5.984146 8.4147215 -0.9427176 0.43267322 6.45034 14.237829 -17.400316 8.652883 -8.554121 -5.494797 8.58768 -3.8452027 -5.53148 10.63946 11.72312 21.386951 23.426554 6.954684 -16.169794 -6.703804 12.602035 -29.942245 21.179008 17.326048 -4.7223206 13.847356 16.767849 -9.04718 -9.501894 15.3935795 18.764202 -2.7597651 12.252311 -0.2714429 24.4204 6.002801 -14.3160715 1.1040509 2.827578 7.3031435 29.897633 -23.597895 -12.694358 23.500254 -16.283245 1.2894181 11.091757 -2.5591285 -8.880277 3.0525007 -7.4934382 9.023624 15.621237 17.361782 29.8601 -2.6902108 -21.900356 4.5567765 -14.050875 -7.5754337 13.788982 0.082340404 22.906677 14.309841 -13.614624 8.376258 12.901852 20.406012 3.0792973 -0.7442282 -6.08169 1.6695321 29.1283 16.811275 -18.415396 -20.29252 -3.975092 9.5026045 -13.358526 3.6604614 13.093145 8.623211 -0.9011054 -3.0401192 10.296039 12.406767 8.748698 22.709557 0.48228097 3.3768377 0.9346334 2.284816 6.2330236 10.326915 7.099387 1.5161717 -10.481357 -7.1846743 11.292733 13.033326 6.908042 -7.656637 -1.2540264 0.9252165 1.5396369 7.373717 -7.079585 -3.2965379 2.1997824 -14.115924 -0.40607977 4.394214 -9.129133 -5.7899036 11.250348 -9.097558 -8.891217 8.131715 -10.097226 11.481233 -25.399832 -3.7654693 -12.513112 5.0766025 -4.979511 14.468021 0.6960883 7.9079924 -5.096305 -4.6772175 0.9954077 -0.20849103 23.029615 0.78877276 -17.810274 -3.6288571 -2.4263473 -6.5198684 5.016591 -4.0845566 8.097444 7.1515684 6.9367313 -10.74629 -8.472586 9.52025 8.933521 3.2355556 -2.1069558 6.3443055 2.4831152 -1.9793134 9.720018 -17.063665 -12.519328 -4.7262936 1.6626527 -11.172589 1.2745203 -6.1028347 8.544496 -5.900432 5.45997 -3.948425 14.118088 -3.234289 -6.3852468 -7.242346 0.6547216 7.5158463 12.524147 21.560951 -5.481537 -9.2164345 17.051655 -4.667634 -9.374748 -2.5371559 -4.0249343 3.2226257 23.143658 -0.79629886 2.3571012 -3.99619 18.975878 10.977125 18.312456 -2.6745465 20.729038 -3.938643 6.2391515 -16.114893 3.5423663 -2.1775496 12.856108 8.808347	1-(3,6-di-O-sulfo-beta-D-galactosyl)-N-lauroylsphingosine is a D-galactosyl-N-acylsphingosine having sulfo groups at the 3- and 6-positions on the galactose ring and lauroyl (dodecanoyl) as the N-acyl group. It has a role as an epitope. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate.
42626441	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Niobium-93 atom is the stable isotope of niobium with relative atomic mass 92.906378, 100 atom percent natural abundance and nuclear spin 9/2.
20056717	2.6149004 9.893071 1.3767 0.5218543 1.9742786 -14.028564 0.15726931 7.5193043 8.305657 2.4063873 5.427381 -6.1681066 -3.9829574 9.263554 0.98538524 -4.701105 1.8574967 -0.2816064 -15.689331 7.495116 -8.707202 -8.930795 -9.277075 -3.5331297 -7.636059 0.7177764 -1.2884765 5.5114274 -2.804229 -6.776844 -2.0162036 -1.5773748 3.0073178 4.940878 10.758459 2.6046734 2.291815 5.8241873 -1.1762084 -1.1961561 -6.129651 3.4773235 -0.9745126 -3.961796 -6.267192 1.8607322 4.050372 0.8866623 -1.402795 2.2104917 11.572596 -2.8344667 5.478589 4.006098 8.022383 -3.9722972 -2.6143625 -3.4588492 -7.123387 -2.3614013 2.6603053 -2.6870859 2.3839936 3.6536868 -2.0868242 1.9823623 2.446353 2.8284488 3.657778 -3.5480347 2.2408166 4.0499334 -7.49146 2.8496912 -1.0312841 -1.5806134 -10.618943 6.390411 2.0339077 2.9021957 -2.368071 -8.455848 -0.5108668 0.27426702 -1.7007203 -1.1193787 9.210501 5.113532 5.9474926 -3.8731956 -1.898699 -1.6267567 2.3914256 0.4441572 -5.2861066 0.587188 8.188171 -0.920248 2.0360615 -1.0198799 3.6113105 2.9979885 -9.565428 -1.3647407 2.061317 -1.388353 2.808936 -2.758407 3.1016355 7.9503956 -7.4863048 -3.0559785 -1.1197554 -0.8219738 11.513896 -0.47243175 -0.5569389 -3.003401 8.171748 4.7099767 9.770619 -1.5706803 -15.146219 -1.9852574 5.9841223 -11.589018 13.164327 8.155164 -0.2593836 9.277602 3.7927423 2.0457666 -9.625246 8.389331 15.6277895 2.6673815 9.0218525 -0.03393855 10.002054 9.5483885 1.2667841 -2.2321105 1.6315099 5.516366 15.451278 -4.647639 -1.0470425 13.732803 -7.6645737 0.87540543 8.722102 2.554881 -14.319561 -2.6190271 0.20165822 4.0339437 10.81554 7.643167 8.760658 -4.4048734 -6.267083 2.0107949 -11.825777 -3.178392 3.9084833 -7.6091766 16.48796 3.7717257 -9.801501 -1.8261552 5.4958334 5.7261086 6.9561925 -4.931933 -0.69098234 -3.0404027 10.329241 4.2433114 6.0039663 2.4241793 -3.5234933 1.4766878 -5.6452146 -2.4811232 2.4522548 -4.218373 0.5249256 -2.830097 1.6420128 -3.5325253 6.9565096 5.4760528 2.624346 0.9664332 -5.0363708 3.82059 3.4676418 -2.8401868 -5.2125416 -0.48290652 -5.345413 -5.894428 5.3309937 9.172655 5.660881 4.42262 0.7854991 -2.1967516 5.8694973 7.2864904 1.9875994 -0.39876053 -3.335684 2.3173418 -2.4277382 2.941996 0.25313798 3.4696102 5.417034 -2.3683543 -3.3501415 -7.9498997 -3.8572786 2.2138908 -4.6079683 -7.9944625 -3.2567518 -2.8119168 1.0082407 -3.504161 -0.2422447 5.6506143 1.5414124 1.7972649 -2.9928484 -2.6831548 8.413495 -2.318608 -3.1529226 -3.241959 2.550164 -4.526655 -3.9666662 -3.2474785 6.9162583 -0.59524614 2.4130726 -1.7104169 -0.24476635 -1.2798074 5.5394883 3.6141295 1.2408159 1.3331789 1.162568 6.5231414 -0.41149017 -10.005867 -3.7646062 -0.010274604 -1.8341143 -1.6680781 -0.7731626 0.112326115 0.8127625 -3.5734785 0.8313252 0.8740324 2.640257 -1.3031945 1.9384521 2.9065895 4.8394365 -2.075989 11.085368 6.7970123 3.0390396 -7.3905306 0.84631795 3.3080244 2.3960955 -7.2992134 -6.049182 0.2024796 5.6915245 -7.104581 -1.7795911 -5.69171 4.815533 0.5487774 3.416954 -1.1569638 10.039778 -4.418171 2.8027027 -5.449719 -4.6281586 0.7372178 3.2516408 5.1075983	UDP(3-) is a nucleoside 5'-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of uridine 5'-diphosphate (UDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP.
14703253	-5.6873307 0.7176573 -2.3691378 -0.7718266 1.0822021 -7.608228 -7.570573 -0.29663122 -0.67152405 2.2396288 8.970365 -11.599254 -0.45651376 14.82723 6.4350533 1.3139716 5.2149453 2.0142102 -13.2193775 6.8320627 -2.7221782 -7.0928183 -4.2503667 -6.952077 -1.908707 1.0664485 -3.6670175 13.538651 -0.57105887 -1.9610472 5.719033 -5.9250817 5.48256 4.20781 2.168169 3.953246 -0.9259247 3.3547482 -1.3274488 -3.7822692 -4.8119397 2.753451 0.4826616 -5.6099615 2.9854226 -9.681022 9.234013 -6.3090324 2.6555223 8.050617 6.682615 -4.507423 6.2177334 5.687567 -0.00645376 1.9878561 -6.6196814 -1.3160005 -4.479587 -1.5918257 -3.4400868 -4.3431954 -5.732437 8.1716585 2.1977062 -5.3661227 4.222329 1.150119 2.6344378 1.4146565 0.23397246 -1.9260635 -0.35960466 1.2963076 0.056232885 -3.3668804 -9.316895 15.555879 8.414727 5.492639 0.061786756 -4.7643065 2.321724 1.0869766 1.2554953 -1.7659414 1.1939237 -6.4780197 15.292794 -5.882751 -2.2481267 -3.7848012 0.39791346 -2.9740157 -1.9337746 2.4924765 1.2294109 1.9991435 -2.3734746 -2.4018083 1.1926125 -8.876025 -10.375073 -5.65 8.053974 5.547616 0.9382599 -8.001922 3.5420454 5.136572 -4.384274 -2.9422498 -6.3916297 -1.1104612 10.926908 -4.6090574 0.3884266 -0.04281383 5.204787 5.492876 4.901333 1.5881932 -5.5914364 -0.65615225 10.899808 -14.091351 8.894773 8.891548 -4.763959 3.8409622 3.1128273 1.2103593 -9.876784 2.630238 12.204118 7.577562 2.7858849 -1.9864557 6.0072503 7.76915 -3.7134836 -1.2531326 -1.2659638 5.139291 8.390681 -7.477673 -0.48052278 0.77005607 -9.17826 0.5070882 6.136671 -2.2527845 -15.16182 1.6085045 -2.49499 3.0650828 9.595454 -0.84869146 3.8927846 -8.252955 -8.159446 0.68845826 -3.6442506 -4.4630046 9.292109 -4.080138 12.458485 6.81437 -3.7319334 -5.629379 2.1284664 4.1870613 7.598062 -2.228853 0.10693394 -3.3930316 4.310862 5.209099 -7.011969 3.674715 2.1771054 0.5239564 -9.759787 -4.2775025 6.652437 -2.6008573 -3.3321745 3.6602385 1.7497191 2.2098162 4.7528133 -3.5866795 1.8133907 0.7146871 -4.756743 0.5285912 4.1325374 -1.120544 1.1777058 -0.49756777 1.1613429 -5.675934 3.2133563 5.242661 1.7240427 -0.8676311 -1.609042 -2.052423 1.26622 3.0656316 -0.3370788 2.6793067 2.922251 -4.9839196 4.829947 3.2485883 -0.9086673 2.335057 -3.5862923 -2.5248654 7.2120447 -10.356439 -8.936617 -0.6861466 -7.3073916 -3.9301744 7.08703 -2.550627 -0.9388335 -6.0445065 3.964827 6.8807755 3.0470126 -1.8307709 -1.4807862 1.9282327 -1.8069211 2.5668786 -2.8440876 -1.4084624 -0.3185765 -8.193808 -6.67203 1.2280757 3.279071 -3.6288245 4.5951543 0.541963 -5.5114803 -0.065557145 4.1210604 7.7749796 4.6414394 2.2049415 -6.016621 -0.36396477 3.9967465 -8.060952 -1.5703737 -6.954047 -2.5826313 -8.047227 -5.3058233 3.9753919 -9.432673 -0.7161956 -3.750144 1.4722939 2.0539465 6.101443 1.1974849 -6.583557 0.49079925 8.77496 13.320116 -4.9172 3.6662335 5.433086 -0.16524228 -1.2244033 -14.581932 -6.9996443 -9.573164 9.794496 8.965007 -6.556172 2.6244407 -1.6371369 9.56513 -0.3400174 1.0077327 -0.91933584 11.315714 -2.8349993 3.5952122 -7.891154 1.153229 -4.611011 0.78272057 8.6274805	(-)-5'-desmethylyatein is a butan-4-olide that is (-)-bursehernin bearing an additional hydroxy substituent at position 5 (adjacent to the two methoxy groups). It has a role as a plant metabolite. It is a member of benzodioxoles, a butan-4-olide, a lignan, a dimethoxybenzene and a member of phenols. It derives from a (-)-bursehernin.
87151576	-0.1244303 2.277074 -1.5114173 -2.1165247 1.0692518 -4.2979155 -1.585818 2.2067277 -2.1015725 0.3978896 1.0512934 -4.5752788 -0.7697412 -1.1663052 -2.7982075 -0.59685004 -1.0002482 -0.4509 -5.774756 2.1625009 -3.9084754 -3.0589712 -2.0911617 -3.3633127 -1.0814312 1.7932187 -0.19218391 1.6592988 -1.0474279 -2.7853699 -0.0725767 -1.9321648 1.4923891 3.3198347 1.9336498 1.8750448 -1.3962004 2.4930208 0.27138925 3.266177 -1.4871265 -1.9810522 -0.98670113 -0.86997986 -4.5435286 0.3802347 -1.2542373 1.1359018 -1.6162349 2.5158875 0.992357 0.93256885 0.49995577 1.5318768 1.3910508 0.46395087 1.2954342 -0.2928363 -0.7555896 -2.9067461 -1.4062712 -2.235902 4.773579 4.26168 -2.0768065 2.369585 2.5457308 1.9091111 -0.3292414 1.4864912 0.92086434 3.3305867 -2.7454228 -0.11023998 -2.1357057 -0.4813425 -0.2880649 1.4615545 1.3527614 3.8621356 -3.7329278 -0.7724362 -0.5370255 3.1543949 1.9545228 -2.9241083 0.7798997 2.754055 4.41316 0.46520123 -0.6533951 0.3068814 -1.1542823 1.3369464 -1.89451 1.7957628 -1.0302242 -0.5901276 -1.3903313 2.0492551 2.8358257 2.2626145 -1.6774396 -1.9309098 -0.7230779 -0.8962834 -0.30183294 1.4425024 -0.9517844 1.902563 -1.5522432 -2.1005952 -2.6100547 -0.167629 0.52944756 -1.4375317 1.2725179 1.9243147 1.5579721 2.6945894 1.0441597 0.3555661 -4.3548217 0.044186622 -0.6048315 -2.208418 3.9525545 4.202808 -0.78282297 -0.322332 4.8703246 -0.6601263 -1.927727 3.4904125 3.4522667 -0.5272786 -0.90340203 0.8580167 6.0909023 -1.2777715 -0.36671922 0.03292509 1.1197207 2.6856232 4.1736226 -5.3859587 -2.7575572 4.582122 -3.0927646 0.7769825 1.2498193 -0.10729353 -2.0675507 1.522283 -0.2275394 1.6801729 5.239463 2.7653005 1.6484058 -0.062759094 -2.8525157 0.028240614 -2.0422235 -3.1090634 0.40242767 -3.2706432 6.093568 1.9052244 -1.532947 -0.028409235 -1.2760372 2.2493107 1.612799 -0.8791378 -0.11517901 -2.2265182 6.254991 2.1964958 -4.9783664 -6.319634 2.7129288 -0.99679804 -3.024492 -0.7626837 4.472906 3.039639 -1.2024982 -0.4229983 2.9744215 2.5999174 4.342653 4.0495076 0.2742663 -2.5906653 -1.9408467 1.3282816 0.72707117 1.2531219 0.88899165 -1.3673089 -2.6339476 -1.4583999 1.3984488 1.5270188 0.9985194 -1.0591453 0.8906466 0.24876067 1.9756393 0.9990445 -0.26948482 0.8641852 0.37514368 -1.0530499 1.1817908 0.75634176 -2.9556372 -1.2336612 1.8648938 0.16625263 -0.43761006 0.5379386 -1.6045004 2.3779252 -6.1919312 -0.6764903 -3.463737 -0.38263315 -2.4504828 2.7703836 0.2642783 2.6141272 -2.4675019 -0.9504017 1.7851119 1.6674325 3.420053 -0.013245832 -1.1105759 -0.10561562 -0.30960694 0.28738177 0.39937624 0.9562069 1.1062851 -2.1093764 -0.35774618 -0.8721974 -2.7718632 0.11529855 3.004793 1.4508896 -0.83918524 1.800282 -1.3026025 -0.7214467 2.901701 -3.582389 1.0464517 0.5632343 0.7148336 -2.166191 0.5115491 -0.71774167 2.4184964 -0.35082918 3.325012 0.38592726 2.9635754 -1.3024503 -1.7128146 -0.014231525 1.4118284 0.8662714 4.3360653 0.3182203 -0.65940154 -0.78354096 -1.4419804 -0.9865102 -2.8839371 -2.0824032 -0.116802216 0.30980667 3.888722 -1.21411 0.03792171 0.9802268 1.3227776 -0.5785777 4.875141 -0.4053574 2.3024573 -2.9351404 -0.26128596 -3.8452349 0.92776185 1.5443517 1.4885302 1.8584411	4-chloro-L-lysine is an L-lysine derivative that is L-lysine substituted by a chloro group at position 4. It is a non-proteinogenic alpha-amino acid, an organochlorine compound and a L-lysine derivative. It is a tautomer of a 4-chloro-L-lysine zwitterion.
56927704	3.7104726 15.669448 -3.4543915 -6.4490256 -3.5555077 -15.483137 -23.84026 4.1811476 -6.804669 10.213463 17.50857 -14.504128 -2.6111403 25.506796 7.747291 1.7253969 11.386742 1.7996688 -23.010324 16.015203 -17.036882 -2.719383 -8.830896 -14.984985 -10.752013 -2.3375783 -1.605296 22.697783 -7.8112335 -4.6716595 2.0838203 -2.018783 3.0001526 13.064586 11.309394 3.6537223 2.7091641 9.252991 -4.6975365 -4.4365034 -8.096977 2.67424 7.966319 -0.36931163 0.38348055 -8.246898 14.732553 -11.030762 -2.195889 6.941754 15.249066 -5.4931126 11.7318125 4.1675253 -2.3068962 3.7664886 -5.940886 1.1372185 -11.91853 -4.0012393 2.0787773 -4.481891 -6.126479 15.41033 -3.5742888 -4.2346 -0.37366468 0.8611952 3.1947632 -0.46393943 -0.7861758 6.2449703 -3.6034517 0.11132084 -3.519792 -2.9022083 -13.466846 22.308968 16.930965 17.054554 -3.2171903 -8.941823 3.150455 8.608984 0.2407877 -10.806513 1.6366398 -5.1205473 24.281275 -8.585126 -4.721332 -9.976349 -4.5367713 2.7532895 -2.90556 8.5514145 -2.812227 -2.6119485 -8.962832 -0.07091101 -1.4118129 -11.418852 -16.453232 -5.6445475 10.075102 4.5681324 -4.555229 -11.757595 -2.4865003 10.085167 -9.395033 -9.226042 -3.573907 -4.072193 20.059103 -12.542154 -0.7325797 5.6367707 11.752451 11.01626 7.33005 -1.8274038 -14.805533 -1.4921662 17.82963 -16.93022 19.143818 10.1594 -4.526147 4.5701747 5.8964086 -0.31839028 -21.820398 6.7857428 18.912497 4.062002 5.470173 -5.4566455 6.4872236 11.273487 -6.3738256 -2.261691 1.526246 8.479993 17.175743 -8.342285 -7.4770007 12.961424 -12.133438 6.0760984 10.594769 -3.644824 -20.568268 1.1037662 2.424259 -0.8156651 9.062049 6.3598113 8.447618 -11.583447 -9.5291395 -0.5147754 -14.314552 -5.3822627 1.7651335 -11.932232 22.54868 9.166717 -6.572365 -5.6617894 -3.7482002 -0.6947762 11.513663 -7.1300673 4.803473 -3.5338936 6.282627 7.538541 -4.9173474 4.153074 8.365321 4.697303 -8.6193075 -2.3754058 13.942989 -5.858612 -10.24406 1.7939254 0.038363397 4.268664 21.58693 1.2703758 1.3606334 -5.491646 -8.5414 1.4364194 7.1183863 -5.2582936 1.255411 2.332128 11.553488 -9.881186 9.4102545 7.210687 5.627801 8.007534 -0.30600932 -4.8639193 11.9602585 11.7089 0.6131003 8.937117 0.86898226 6.6741905 9.821712 5.321926 2.0765638 -2.4903457 -7.9500284 -4.617628 10.417678 -21.125355 -9.733389 -7.2117043 -14.396979 -5.673191 5.7647376 -7.394476 1.2924066 -1.6307975 0.29870486 11.862189 9.850264 -3.1482697 2.6117086 2.6321554 1.0026251 3.9122095 -0.213446 -5.5288396 1.0282513 -16.702072 -6.313693 -1.6836612 -1.9754682 -0.5737746 6.059255 2.7562766 -11.163355 -0.5785994 8.123382 10.91844 14.467076 0.12734333 -6.812298 3.1806881 8.5083065 -15.810132 -0.9659438 -9.503395 -4.961633 -1.8153441 -11.879831 4.591552 -17.82068 -2.826313 -4.3858643 -0.84896344 7.0236573 12.086258 1.2193664 -6.44 -1.2237359 14.494284 27.778027 -9.450352 8.01015 1.9796267 -3.5927577 -8.132319 -18.731659 -14.212242 -14.242112 13.053942 9.613529 -13.416978 -0.6325768 -6.014693 10.253024 -1.2054245 6.0902624 -0.41574568 24.464493 -9.779159 1.983523 -12.9972 -2.234505 -0.9099364 2.8522701 9.981883	Quinine sulfate is a organic sulfate salt obtained from guanethidine and sulfuric acid in a 2:1 ratio. It has a role as an antimalarial. It contains a quinine and a quinine(1+).
11553430	-0.07725465 2.7448554 1.5584832 -3.2352653 -3.0886812 -3.9799957 -6.616323 1.0019786 -1.1059549 7.238767 8.459465 -8.232612 0.7946619 13.856822 5.064363 -1.162102 10.559126 0.671114 -13.870851 5.6397862 -4.5475354 -7.818919 0.009087235 -9.403649 -6.34851 2.1267946 0.049472902 15.179526 -2.9949965 -4.6431456 3.483752 -1.1031946 1.9321793 8.014686 6.5483246 4.0464244 0.6401905 6.7784123 -3.8535352 -0.18715008 -3.3284655 -0.16757101 3.5637982 -7.499655 -0.18453836 -5.480615 5.3876424 -4.2070103 2.9524434 7.8301005 8.292323 -4.3866158 7.9153953 1.5778186 2.8497915 3.8032625 -1.6887015 -1.5534198 -3.4327571 -3.4626598 -0.114510745 -7.8480973 -2.5323238 12.884336 2.6573393 -4.3213873 2.0997682 1.9459648 2.135834 0.10902282 -2.1308188 0.78778934 -6.153505 4.058611 -0.17473942 -2.7000222 -5.6349936 11.401939 6.716843 4.905755 -3.1034143 -1.0862107 1.2135673 4.2027707 2.815141 -3.2925951 2.501299 -3.5810776 14.938365 -4.8227534 0.34745854 -0.73417807 2.8263655 -0.21984029 2.5208957 3.3949866 3.8284004 4.1665263 0.8479394 0.82094103 3.4606402 -5.875439 -5.3589125 0.005401209 0.40502125 5.723466 -1.5177057 -4.6545787 1.4459093 7.933895 -7.569996 0.9929602 -4.829213 -4.2744694 4.775018 -3.8287146 0.26642057 0.8820375 4.688072 7.2463455 7.5583487 1.8215694 -3.9082758 -1.5624257 6.3090634 -14.340314 9.92339 6.0153227 -3.6718214 8.175507 7.008467 -1.4754776 -9.879058 3.4739516 10.156284 5.6263146 2.1516414 2.8551333 9.354205 7.7049766 -10.170135 0.23328727 -1.3926913 3.4190097 10.835486 -13.496505 -5.5735083 5.6510277 -9.033935 4.0725446 3.944439 -4.548936 -13.405726 5.1075 -2.1489737 2.467699 6.631043 5.468543 8.509785 -5.9947643 -7.1632648 2.6289115 -5.370062 -5.4965158 2.0494556 -0.3994271 10.830724 8.458195 -7.1338625 -1.1829859 5.554144 7.7886157 2.5228453 0.22687288 0.9093491 -4.461875 6.6206913 7.755265 -6.8467917 -1.1351299 2.9633763 1.2270051 -6.4967237 -2.3207085 5.7517457 -2.524179 -6.326673 3.7210963 3.065856 3.9939876 2.4035816 4.2443056 0.70029414 -1.4916959 1.6303636 1.0285875 1.5308976 -3.0760427 2.747446 3.609959 2.279077 -3.5058174 4.3200645 5.4718266 -0.4286921 -0.14047532 -0.650096 -1.402706 3.7883167 4.6035194 -1.6173598 4.390157 -0.6359056 -5.3266954 1.5991371 2.3716447 -2.5842733 4.253909 3.5865655 -1.6619645 3.7341487 -5.9191175 -6.083741 2.2754054 -9.441428 -5.049251 0.7786009 -0.40655673 0.650497 0.17636535 3.0917635 8.203455 1.3958178 -5.3467646 -0.24965045 1.8161303 3.6041927 0.5852286 -1.9974222 -4.082492 -2.17566 -2.2215202 -0.68055433 -0.8250015 0.96204466 0.93883353 2.6115482 0.8888772 -3.8848872 -0.29400042 0.568483 5.7866473 3.6716657 1.5839012 -1.637422 -0.09567778 3.6179106 -7.7710333 -0.23509715 -2.1143503 -4.0643883 -1.6415727 -5.712508 -1.1865499 -2.8654501 -1.7026749 0.10381536 -1.5896643 3.2546363 1.2511947 0.60941863 -5.471738 -0.18570703 7.5061874 9.149249 -1.3508534 -0.86391985 3.9506242 4.2002826 -2.96108 -12.025211 -4.156399 -7.35879 3.0419881 6.604128 -3.3267732 -1.6061391 -1.5164059 8.247198 4.5762696 3.3955934 2.1829832 13.710187 -1.560123 1.2654991 -10.185279 2.9199915 0.5549478 2.41751 7.184745	HU-308 is a carbobicyclic compound that is bicyclo[3.1.1]hept-2-ene which is substituted by a hydroxymethyl group at position 2, a 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl group at position 4, and two methyl groups at position 6 (the 1S,4S,5S stereoisomer). A highly selective and effective cannabinoid type-2 agonist and the enantiomer of HU-433. It has a role as a CB2 receptor agonist, an anti-inflammatory agent, a bone density conservation agent, an apoptosis inhibitor and an antihypertensive agent. It is a bridged compound, a carbobicyclic compound, an aromatic ether, a synthetic cannabinoid and a primary allylic alcohol.
3386	-3.4830449 6.426242 -1.1548568 -2.6221678 3.8930242 -5.399413 -10.198561 0.872726 -7.1715775 3.9328034 7.53454 -4.368552 0.7056673 6.721648 0.666476 0.15614963 2.7630048 -1.7430801 -9.774532 6.1010695 -10.007285 -0.5668392 1.6416283 -8.706594 -3.1586585 -0.3158768 0.9072097 7.1865683 -0.19530492 -4.0697637 -2.5221012 -0.25009596 2.8459005 5.108221 -1.7356704 4.959054 7.8573804 2.703467 -2.7431526 0.13786493 -4.8010583 0.69032013 1.6933231 -3.4523463 -5.660406 -5.6204743 7.5578685 -4.2393456 -0.14242256 2.4826312 7.4977107 4.455377 4.5739775 -1.2533822 -2.4484782 -0.355177 0.41061395 -5.1388826 -5.2379103 -1.4638219 0.80891025 0.57110834 1.9566115 2.3329284 1.4221953 2.7256942 0.5456373 -1.6475899 1.2341675 2.6027882 -2.6745005 6.5038877 -0.7993523 3.5704746 -3.8766212 -0.8863336 -1.9580029 5.166486 6.7459946 3.8357267 4.8125005 -2.446736 0.93985975 -0.72935724 -0.021317616 -5.136857 3.3286545 -1.210135 11.444146 0.97630775 -5.0112214 -10.698779 1.9570404 2.4037 1.8109263 2.0082178 1.5375668 -0.8082412 -6.329893 3.1682348 0.29205665 -0.5931736 -1.8141143 -3.235302 -0.55591726 4.134498 -0.29965854 -0.9913969 1.6541674 4.7261667 -4.821629 -6.417849 -4.605281 -2.933344 2.383293 -4.969999 -0.2648605 2.760928 -0.95303786 3.3416398 3.150523 -3.3616986 -6.24777 -2.1669366 5.246794 -7.871442 6.8901296 8.02923 1.1590878 3.1165652 7.2135873 -2.3984973 -9.653523 5.365 4.6119184 4.090098 -4.17145 -6.127584 0.96092653 1.093546 -2.122313 2.0956051 3.3752422 6.757661 11.518759 -11.891395 -2.0438716 3.8791902 -7.3520255 3.9219012 6.7412667 -7.9689116 -8.048535 5.784598 -1.6552887 -1.6948342 3.898605 2.909081 1.8953863 -6.6685824 0.18406425 -1.8527942 -4.2437563 -3.2909276 2.0371592 -1.7081357 11.346257 2.5200605 -3.9399703 -4.0681243 -2.074761 -1.2489618 7.82423 -0.36137867 6.763579 -7.68089 8.144251 -0.39322084 -8.62537 -1.8395875 10.75944 1.1643589 -3.537106 -1.4059033 7.620961 2.269135 -8.106766 2.234783 0.71716297 2.7983644 10.517093 0.61419576 -1.7318711 -6.662095 -3.4361773 -2.5751755 3.5725882 -0.11586234 -2.0505702 2.4072118 1.936169 -6.4365025 2.690067 3.0659053 0.67086583 1.0881685 -2.2909377 -2.3546572 6.6817627 3.664741 -2.8704805 6.0828238 1.3009955 2.8766186 5.537525 3.8669674 -5.9936934 5.526396 -3.0478842 -3.611083 5.530062 -8.688185 -7.3490167 -5.826694 -8.863399 0.03785588 4.8308215 0.11249055 1.8863841 -0.16211286 2.8266177 13.070149 2.0104687 -3.5282955 -0.8327499 1.6431996 -2.9969068 2.8895447 1.7726978 -0.42073345 0.71414256 -1.4319911 -0.54147303 2.9601765 0.21174163 -1.6420233 4.4019227 0.5791727 -7.7083597 3.398884 1.5090256 9.193849 8.834632 -1.5981387 -8.920134 0.20877351 3.9346333 -6.575272 0.38892013 -4.113557 -2.195086 0.7329639 -5.149853 0.8505895 -5.0148096 -3.0033333 -0.7262358 0.61604315 2.5186055 3.206805 3.36676 -3.045651 2.8259504 5.7722178 15.292687 -5.457961 3.086719 3.836737 0.11872571 -1.435898 -9.549263 -6.761733 -9.384822 7.747451 5.81366 -0.81266856 1.6742815 -4.5409 2.7864587 0.9380781 4.734582 4.6444454 7.795786 -4.160087 2.9823058 -7.6783633 0.26917166 5.946232 1.6759043 5.179009	N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is an aromatic ether consisting of 4-trifluoromethylphenol in which the hydrogen of the phenolic hydroxy group is replaced by a 3-(methylamino)-1-phenylpropyl group. It is a member of (trifluoromethyl)benzenes, an aromatic ether and a secondary amino compound.
126456513	3.6435432 6.3137445 2.513396 -12.08447 2.3336587 -7.7296853 -4.589433 9.242528 -9.730272 5.94821 8.981708 -14.168924 3.107748 -4.9524083 -2.8813338 -7.5858917 -0.74999636 9.522124 -14.109692 -0.9263103 -7.733817 -4.9636803 1.4004676 -21.17379 -3.7039263 11.920624 1.087743 14.767369 -10.079024 -9.602663 0.9524727 -8.046109 -1.5227909 10.128074 11.848195 10.028697 -7.7807713 21.833467 -2.9567041 12.73621 -3.733896 -14.58428 -1.0080975 -4.47445 -17.65834 0.44562012 -4.3844986 5.6677237 -1.8132447 10.51859 11.174581 6.4910817 9.429488 9.8025675 7.1725526 -11.88491 2.2935627 -2.7473006 1.1500361 -5.2198076 -2.9963615 -17.94165 1.6569611 20.948112 9.164303 1.9030867 -0.7507241 -2.3367476 7.022286 -4.379141 0.7237413 -2.0768719 -8.18724 9.631344 -3.8288047 0.8073968 -2.0205119 10.153826 3.1947494 2.5440972 -11.076345 -2.7432153 0.8981568 12.094183 3.7548952 -0.9284426 4.6722636 5.0361805 19.211807 -10.438815 4.5252404 10.62217 10.307221 -1.9097526 0.84280324 -2.1795983 2.2890103 -0.98719555 8.50419 11.027517 8.280735 7.3313947 -8.87668 -1.990024 -14.91186 9.4432335 1.97676 1.766518 5.653505 15.436252 -7.705313 8.739185 -14.393252 -3.3194237 0.36922514 -0.6822624 -2.9456286 7.3601832 9.989517 15.629039 18.908403 5.907061 -8.490451 -1.1400809 6.429899 -24.326286 12.1798315 18.69631 0.68022513 10.518489 19.33049 -11.6196375 -7.0133224 6.696128 11.4771 -5.0314193 6.810904 5.3231993 22.673595 -0.012829378 -11.222264 1.9402393 0.9595132 8.353413 16.964693 -25.323755 -8.434918 16.623283 -13.5931015 2.4771628 3.608844 -0.9539362 -12.565309 5.0778704 -7.7463818 5.3124046 9.479653 16.82587 24.386461 -1.5263488 -17.88343 4.4492397 -8.498342 -12.327894 11.763425 0.94542867 9.540979 15.738437 -8.415614 11.949096 6.7207193 14.0177965 -2.820913 3.1769257 -4.1259913 -1.2730225 22.324059 8.341023 -20.256458 -20.969145 3.3057969 1.8752824 -8.034153 3.0125327 12.435005 8.250696 -5.0528235 1.1219985 9.012545 14.936046 4.0608883 21.868513 -4.1646366 -1.8430046 -1.0047737 2.6673594 3.6972828 11.404257 8.894504 2.8668008 -11.362495 -0.604632 5.631258 5.9394593 2.8618264 -12.54553 2.2050476 0.07284081 1.4712924 1.8894253 -7.7077193 -0.067700155 8.686305 -16.184189 2.153105 -3.0805597 -11.097549 -4.7187414 15.185147 -6.0257974 -6.2271748 11.476623 -9.9575 8.714406 -30.351383 4.8703303 -9.021052 1.4516963 -11.271044 11.815627 1.781863 3.1993513 -9.326769 -9.0233965 2.5386925 1.7303474 19.572851 -0.24565329 -7.92641 0.621789 -2.5080771 -4.365129 4.748725 -3.4334543 4.3200607 4.6412435 3.8806372 -3.9385622 -7.937601 12.826495 11.246777 -2.1620338 -3.1773481 3.3583777 2.937875 -4.952516 12.08709 -11.266808 -11.299482 -7.4373274 3.369243 -10.030413 -1.5799289 -6.573044 9.220153 0.98826396 1.9953513 -10.54531 12.759094 -5.684915 -9.058142 -6.737947 3.3893259 5.198948 0.99153316 18.444424 -6.8574243 -6.1233044 11.170472 -7.9349875 -10.323278 0.16318512 -4.2682314 -3.9755497 13.519609 7.838255 2.5414307 -3.9857845 10.773399 9.143298 13.859083 4.20079 9.722477 -1.0579631 5.5669107 -12.433673 9.787235 -0.43879658 6.561335 8.916264	13-[(9Z)-octadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 13-hydroxyoctadecanoic acid. It is a conjugate acid of a 13-[(9Z)-octadecenoyloxy]octadecanoate.
16401574	1.785894 6.587019 -4.621875 -3.241075 -7.352474 -6.6135335 -7.3798757 0.16597319 4.9522057 4.5145826 6.6934633 -6.4821415 -3.2198975 13.102569 0.48226994 -1.0675082 10.16455 -0.29642957 -11.113084 5.2080193 -2.438808 -10.148023 -10.845959 -0.290251 -6.2362866 -3.6860416 -0.42798623 12.707337 -0.39144292 -6.7287765 3.9790037 -4.1483927 -0.8421452 7.1523356 9.435004 1.2835243 0.57733595 4.6135397 -5.170436 -2.6396675 -4.081126 6.161739 8.585217 -4.3415365 -2.0160277 -5.121396 2.9927328 -3.390784 -0.7491047 3.0115998 9.400865 -4.978882 4.9351053 1.4455569 -0.07818866 5.7042294 -2.8287375 2.3002334 -3.5507457 -1.7437778 6.2940598 -5.4817185 -4.164376 13.071005 -4.275204 -0.6353519 6.2547526 5.0953307 0.48299947 2.45711 -3.780702 -0.11345287 -5.566198 -0.5832655 2.7300546 -3.4857473 -4.578145 11.994556 7.1768703 8.511146 -4.290825 -2.759451 2.1106806 8.921601 1.6235917 -7.648057 4.9210386 -4.81216 15.122636 -7.592636 -1.4974425 -1.3972086 -3.18107 0.5116558 -7.310054 6.7853513 1.6325675 3.3349965 -3.4152365 -1.4149659 2.0759997 -10.175751 -10.012297 -1.0789598 6.5749903 4.383028 -3.187899 -6.4197106 -5.0336337 6.22707 -5.0237827 -0.05452632 -0.5091597 -2.832781 11.072707 -4.0083566 -1.8936235 0.51275736 6.988977 7.2069125 0.7863259 1.1155496 -3.8648508 1.0590103 6.7005854 -11.667323 11.343006 6.436075 -2.251764 8.656299 4.0902185 2.1388295 -12.750892 5.1936584 15.077004 3.6867716 5.4119663 3.588831 8.469801 9.638645 -2.0805938 -1.2223449 -2.5172207 3.414551 4.7178426 -7.3201895 -6.173649 6.136838 -6.060384 -3.0421157 -0.46195778 -2.1200216 -12.308134 3.6238644 2.0383458 -3.0681996 5.952569 3.8448052 4.5610957 -5.793833 -6.2210827 2.3801706 -6.6873555 -4.4123654 -3.6857686 -4.0365143 15.158651 5.2315283 -9.936293 -5.6925707 1.0780892 7.064908 5.7108483 0.6814586 -5.0882273 -3.2121537 2.3551326 8.710549 -2.9821937 3.18837 -2.5512948 2.5226815 -10.804673 -2.2201495 2.623173 -1.7373015 -5.8821044 7.2580743 1.9567256 1.6530936 6.90193 3.920492 3.382976 -2.0761619 2.7127478 -0.7591497 7.656963 -1.1583052 1.0646563 5.1388845 2.265 -2.8693013 1.1389128 9.453939 4.145277 5.0891647 5.428179 -2.948719 4.8614125 5.6529956 3.9388332 -1.7093754 -1.394746 -4.0489435 1.8448557 3.6560795 1.0578935 -1.7356437 -3.3564906 2.4077213 4.124357 -7.6414757 -3.4872556 -1.0354382 -3.89113 -6.269467 -0.057999715 -0.70150024 0.4709293 1.8953881 2.3613527 2.3139193 5.328358 -2.8981597 3.199365 2.3224537 -0.5591514 0.060817745 -3.4605544 -7.699689 -4.527718 -4.701302 -8.416081 1.8989782 -1.6765068 -4.573049 1.4497362 4.3163085 -5.8787894 -7.3516164 7.236403 4.306778 0.25585645 3.0195978 -2.5867097 3.9770484 4.7271376 -2.9507875 2.0934243 -1.2315493 -4.619082 -2.7918682 -6.0467124 0.55935097 -5.8378587 -2.0106807 -0.07378644 0.44432953 4.0621557 -0.09414128 3.860159 -5.418431 -2.584224 9.510231 8.440455 -3.0432875 -0.9621086 2.901079 -4.8382764 -4.062292 -15.285438 -1.4646938 -4.212979 7.5243626 3.451467 -5.9854407 -7.4936137 0.19515194 7.561511 3.2426758 3.9020586 -1.7920524 15.164273 -1.9584165 -1.8588867 -14.993787 2.0569556 -2.85763 0.14284134 8.515421	Floridanine is a pyrrolizine alkaloid that is onetine in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is an enone, a macrocyclic lactone, an organic heterobicyclic compound, a pyrrolizine alkaloid, a tertiary amino compound, an acetate ester and a diol. It derives from a onetine.
46887680	4.200705 8.872595 4.041793 -3.3328977 -7.0639906 -19.381958 -1.0743507 -0.6561992 13.526365 15.2202 8.755588 -11.157626 -11.105999 19.86547 8.923283 -2.6933448 22.928558 -10.445925 -33.420853 11.162127 -8.366348 -24.792952 -16.016436 -6.3801203 -19.205582 3.9655507 2.341019 25.474628 0.84164375 -11.006323 3.8086123 2.9124641 1.988882 14.465872 28.791706 -0.77362967 -3.901146 13.314568 -3.9979372 -1.314744 -15.523964 6.046748 12.271348 -5.3584576 -6.9194365 0.08873141 1.4469043 6.0629325 -1.8006847 24.303194 11.998729 -10.404664 16.100279 1.3039807 16.881704 11.296212 -5.5237665 15.549352 -5.4653945 -5.754506 13.022545 -15.461126 -0.73273975 22.088535 -9.324056 -5.2590466 7.402117 6.0625563 4.244773 -12.457188 -6.7271876 6.7826185 -18.952932 5.303273 6.029984 -8.655497 -15.085014 21.528849 3.69004 3.1684008 -10.906895 -5.7633634 -5.36498 11.017747 6.888322 -6.780686 13.281089 -3.4192026 18.117815 -6.267802 4.4024544 -3.355392 -2.0362556 3.7022238 -1.5515151 1.0584065 8.463289 8.86134 -2.7634194 -6.9962096 10.833911 -9.766236 -17.385805 1.9463505 13.563865 12.169157 -8.611184 -5.3270845 -0.4164607 15.119845 -16.37384 11.008237 5.3380103 -6.570362 18.43062 -16.110826 -5.6417785 3.5907319 16.10451 18.223356 12.557778 8.209038 -11.464084 -4.43419 13.105023 -32.914574 24.298609 11.309731 -16.036444 18.2516 1.727394 2.7482626 -21.73784 17.47316 28.426592 8.806383 8.670813 2.4011998 25.857765 20.787884 -18.592285 -0.2509829 5.635339 9.9007015 22.544325 -18.543287 -16.301113 20.206293 -20.320045 2.6833353 1.3346162 0.30500764 -18.224566 8.934832 6.149166 4.5059943 20.161543 16.409876 29.19268 -9.583657 -22.572796 4.912156 -13.840489 -7.0003023 -10.173547 0.07973219 35.735268 12.334611 -17.186384 -4.4768662 11.120332 19.928959 6.194497 -0.16167738 -6.70801 -4.637458 11.642561 20.408817 -6.679904 0.9712382 -12.940077 6.0925236 -17.288616 0.06573417 7.722758 -3.050678 -2.2884774 -6.9938207 4.6141653 0.18002471 12.844579 12.055951 6.9202366 -1.7700142 9.013131 10.857754 9.245928 -1.8148541 3.8694825 8.069401 5.842124 3.3282702 11.108921 20.157558 7.9057374 3.3873203 2.817616 -1.7913227 2.8243084 12.49171 2.0665183 -1.5739878 -15.3631935 -13.136803 -1.3278253 9.699365 0.13173011 -1.7568762 7.512367 -2.7005012 3.980029 -5.7893133 -5.8972206 8.528187 -5.621184 -17.824263 -13.792146 5.847467 7.510937 11.272972 0.70332175 3.6648853 6.26183 -1.6325454 -1.0128304 4.693496 15.732098 -2.0311599 -16.723654 -17.930477 -9.213329 0.997103 -5.027887 0.37597758 1.1377466 3.4825084 -0.81221884 0.07696235 -7.6513042 -5.511172 4.3464026 5.6235566 -7.800255 6.9667892 6.6012897 15.763639 4.7692823 -19.022316 -4.860382 4.700565 -15.846477 -3.1182587 -4.404674 -1.1842188 -2.052269 -7.5454073 10.525469 3.7078614 15.172892 -4.438466 -0.1798328 -2.9930866 -2.4650135 10.477383 22.266958 13.351837 -5.8131027 -3.685397 4.19898 -1.1133363 -12.445623 -4.8664308 -1.9203386 -1.8738343 8.043152 -14.567615 -18.955193 -5.7188015 23.526083 10.785332 9.989679 -5.700758 31.430084 2.4926598 -1.7961237 -27.41234 0.3497582 -2.5107198 10.500027 9.076109	(20R)-ginsenoside Rg3 is a ginsenoside found in Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-R positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranosyl-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as an antioxidant and a plant metabolite. It is a ginsenoside, a glycoside and a tetracyclic triterpenoid.
66577129	-1.7676553 9.023927 -0.6983259 -2.39393 0.73005503 -11.848238 -5.0069613 5.0589147 6.5720096 4.304345 4.5019474 -10.359854 -4.289948 10.384423 5.1528087 -2.3739643 2.080846 -3.1342247 -18.996384 6.9465775 -8.973074 -8.295566 -11.470632 -4.547215 -8.155986 1.591605 -1.2479627 7.127832 1.3672209 -8.133644 4.036641 -0.009709045 3.752514 5.866473 12.074555 1.3077575 0.354693 5.4224443 3.4152625 -2.9567049 -6.565009 1.1862972 -2.2083988 -1.6180755 -4.8580256 -2.366316 3.5312142 1.7617747 0.4152823 9.651132 7.6717796 -2.1722052 6.7764854 4.8838315 7.336094 -0.514981 -1.2960489 0.29115474 -3.5781488 -4.4346347 0.85895693 -4.7778068 3.0928311 3.450586 -5.180973 -0.5240578 3.6163669 3.60799 -1.5389369 0.3711378 -0.96863306 1.9254577 -7.4407477 -0.1146165 -2.0304725 -0.1643233 -9.06832 9.858389 3.9887943 5.60004 -2.641087 -4.7203813 2.7095628 6.4697065 1.0768809 -0.9480051 6.905768 -0.37523806 8.769281 -7.777378 -2.8039875 -5.1168904 0.9217732 -1.3829559 -1.670483 0.38695288 3.870175 1.886656 -2.3696454 -1.3291388 2.2674031 -2.3350763 -9.505215 -0.08331897 8.136285 -0.624957 1.8460538 1.6639926 0.1367843 7.1840744 -6.2265563 0.120106965 -2.6051264 -4.7950716 10.122009 -4.887056 -0.63833934 3.369858 10.34142 8.779662 7.790386 -1.3440758 -13.813197 -0.96472245 8.825238 -10.4578285 16.976948 6.0540514 -4.990897 6.937978 3.996623 1.6235607 -10.758769 9.619069 16.9789 2.5502164 3.041702 -3.7748048 11.856283 10.833276 -1.0432085 -2.2338336 3.4964242 7.8112426 13.088014 -6.627539 -6.4029827 12.154252 -12.7919855 -0.56172353 8.776242 -1.017417 -15.692249 2.8470533 -2.3117528 -0.85117567 11.968419 6.6456113 8.962465 -7.209615 -4.9713697 -0.29989693 -10.564494 -3.6927836 3.7673502 -6.8155384 20.63687 5.2152214 -3.863668 -2.5875273 0.9938481 0.24105707 9.815605 -5.844481 1.4686337 -2.134216 4.549662 2.1961966 0.87513477 2.655831 -2.7507682 -0.2058302 -2.9317565 -3.4083867 6.574806 -2.9714 -1.9567963 -0.70770687 0.054178894 -3.27504 11.136054 0.58353245 -0.82610834 -0.5893397 -1.6921257 2.1342723 -1.111308 -3.2361593 1.6744674 -0.56562984 3.8052537 -4.6522365 4.7131767 9.492342 1.5522207 2.3109312 0.38997725 -6.3961635 5.122948 4.966827 3.817156 4.3277636 1.1192225 5.658623 0.5345645 9.283928 1.6562189 4.9865346 -0.37540212 -2.6010773 1.6885604 -14.561427 -4.3403544 2.1868722 -6.9824543 -6.024719 -0.043440565 -4.876841 3.9392457 -2.6213777 -1.0704321 5.4945188 2.888645 -1.1020631 -0.027088016 0.5686816 6.0609965 1.5182886 -2.5497565 -3.6424193 -0.8358431 -7.8707185 -6.010528 -0.07355904 5.5333247 0.6830855 2.474841 -3.7366142 -4.2460504 -4.2381196 6.8340178 6.0617995 4.2668324 2.0990808 -0.022883236 5.470793 1.4888076 -11.076449 -4.2875395 -3.0313168 -5.016598 -4.0360494 -2.0205233 4.6780944 -3.153046 -1.6527148 2.098923 2.9163516 3.4331517 1.6685469 1.5862839 1.2324057 2.4223406 2.4594586 14.633668 0.8663554 4.1152625 -1.0965072 0.8447828 1.5495938 -2.1992154 -4.136611 0.2917657 3.533062 7.597801 -8.018602 -4.901563 -3.4956968 6.202405 -2.0859337 3.7020452 -1.283449 10.990842 -5.2103066 2.0243387 -9.326027 0.41668832 0.87404764 0.05423753 2.6153972	Cyclic N(6)-threonylcarbamoyladenosine is an oxazolidinone that is the N(6)-(4S)-4-[(1R)-1-hydroxyethyl]-5-oxo-1,3-oxazolidin-2-ylidene derivative of adenosine. Obtained by cyclocondensation of N(6)-threonylcarbamoyladenosine. It is a member of adenosines, an oxazolidinone, a gamma-lactone and a L-threonine derivative.
93228	-2.4637797 4.734094 -5.0789647 -0.8993758 0.2819952 -4.6180077 -8.081754 0.9208714 -1.3426578 -0.45177996 4.839419 -5.448311 -0.25080603 6.774957 -0.64245903 -0.7637397 2.7395656 1.358626 -9.155867 3.040228 -4.4093847 -2.0009637 0.51579535 -3.4491863 0.039037317 -2.6493332 -0.6454562 4.7303123 0.24469852 -3.1352088 -2.1104915 -2.048772 3.8999524 4.69002 -0.027085632 4.765186 3.758421 -0.3355391 0.02729413 -1.1217873 -1.7564598 -0.21549718 3.183407 -4.6148267 -3.4995813 -2.971927 5.1783495 -4.9417987 -0.8170489 -0.36447734 5.6468267 2.4858255 3.706189 3.0046682 -2.8375208 1.8550081 -3.4583669 -5.099572 -4.0413766 -1.2620698 0.839963 2.0472445 -1.2814262 0.8172575 -1.5981122 2.5735123 2.4550877 3.4250052 -1.4909801 3.6995778 1.2433021 2.276064 1.0672425 -1.0073477 -1.3074001 -2.6363983 0.38024858 5.2774754 8.013189 6.40205 2.579778 -4.1096907 0.8515062 0.7883823 -1.2515868 -2.0389295 0.34515858 0.7744713 8.184758 -3.5489445 -1.8617679 -5.6929736 0.8900653 0.67942363 -1.8792464 3.4943213 -0.6726313 0.4074083 -6.172901 1.8112566 -0.86109316 -2.9535923 -5.7749796 -1.0682065 2.9352546 1.8756835 0.5900302 -0.44663262 -1.3250096 3.1381001 -2.5028415 -4.0074325 -1.8515717 -4.6079597 3.3668182 -1.8878012 1.2953352 1.8228247 0.21234085 3.5114148 1.1904473 -5.2352114 -5.067507 -1.7800355 3.650456 -2.151007 5.0703373 3.1959257 1.0776638 1.8680212 4.6819696 -1.3032495 -6.9014063 2.377475 7.7156897 2.712117 1.0140954 -1.3890058 0.18658392 3.9390614 1.0719599 -0.13779444 0.42699638 2.0522857 6.2774196 -4.518443 -4.1280107 3.7920697 -3.2847548 -2.3329015 5.386619 -4.5907516 -7.090123 1.4669191 -0.3586572 -2.4439178 4.702985 -0.6117651 -3.0417156 -3.9101179 1.3759483 -0.47705668 -5.320563 -1.190485 2.5214095 -5.095976 10.819971 1.9517379 -3.7757003 -3.1642482 -2.239382 -1.3049412 7.6139097 -2.5089426 3.6643188 -4.53541 2.6393068 -2.9582317 -2.9555209 2.8819153 5.3983374 1.226454 -4.149128 -3.1641376 3.2537408 0.030031383 -7.015811 3.967047 -0.3429105 -0.88556975 7.720312 -0.6158036 0.63364375 -2.1833687 -3.1694958 -1.974462 3.7689626 -3.3461967 -1.8212336 0.2932218 2.5969598 -7.7996883 0.16319773 1.4365597 1.3040549 3.1384203 0.2788923 -4.7307224 5.726103 0.02409561 -1.6860492 6.9046474 4.5237107 3.4495819 5.57833 0.84982675 -2.0931315 0.43291602 -4.7296004 -0.9711077 3.4994416 -9.22585 -5.210627 -2.4553802 -3.9849558 -0.64174163 4.4081464 -6.312204 2.7437537 -3.439096 3.068572 7.1802645 3.8906372 -1.140158 -1.7488372 0.2215357 -1.1738193 1.2229737 -0.2233893 0.0844522 -1.4439085 -6.713731 -4.4987826 3.7338974 -2.2580156 -2.3442967 5.789861 1.743111 -5.808974 -0.46603203 3.7229657 4.9195886 3.435002 -1.7774878 -5.5346503 -1.5265353 3.3284473 -0.83984333 1.6508594 -5.0895433 -0.6157736 -1.6635542 -4.074073 4.279713 -6.409188 -2.2447052 -0.8471108 1.2355348 0.028929353 2.4248185 4.403907 -3.078636 0.11016479 6.463631 8.078547 -3.4274783 1.901392 5.216743 -1.5895333 -1.792569 -8.482933 -4.246032 -3.3440504 5.760024 0.9991565 0.60102504 0.90202063 -1.0157363 1.8688843 -0.032757044 0.33152798 2.7857127 5.0805144 -3.5468783 3.8798923 -2.393996 2.8036876 3.7196097 -0.09480785 3.0504239	Fluoroimide is a maleimide that is substituted at positions 3 and 4 by chlorines and on the nitrogen by a p-fluorophenyl group. Previously used as a fungicide (now obsolete). It has a role as an antifungal agrochemical. It is an organofluorine pesticide, a member of maleimides, an organochlorine pesticide, a dicarboximide fungicide and a member of monofluorobenzenes.
6000	0.43279073 8.248914 -5.9711375 -2.6727364 -0.7757382 -12.974274 -14.007211 -1.029114 -3.0981908 2.9539015 12.795175 -14.2547 0.41444135 24.589355 10.300303 3.2312176 11.759213 3.4589198 -14.433494 11.831996 -7.1493754 -4.1906967 -2.9078302 -10.928661 0.40329957 2.1293976 -5.5652833 24.23513 -3.8711133 -2.5053797 4.4937687 -4.5160875 9.156542 9.679124 3.7009118 2.7929482 1.3386048 3.78004 -1.0307527 -6.822913 -5.15359 4.091339 3.43679 -9.9997635 6.676506 -12.473933 15.495048 -14.018972 4.7050796 6.6650205 8.013698 -6.5587597 8.473167 4.510906 -1.448422 5.699793 -11.815339 -2.6805093 -7.6236405 -3.1469288 -3.5524912 -3.915355 -9.131747 9.456653 2.7940757 -5.0770454 -0.063961186 2.2239676 -3.2984884 6.5567455 2.720924 -0.08827513 1.9615519 -0.99713147 1.5206436 -8.473455 -14.557896 20.107286 19.274046 11.940654 2.1774726 -6.9048285 -1.7228503 3.6863582 1.858093 -6.8303356 -1.6797583 -11.675383 26.20113 -10.495413 -2.297591 -11.062122 -3.1925821 -0.32137477 -0.2097296 7.7278194 -0.7184203 2.0419815 -6.3723454 -0.4913449 1.5684139 -19.28494 -15.6645355 -2.1671987 8.657289 7.2127366 -3.8431964 -12.968305 2.3748372 5.754787 -6.8030124 -2.2898197 -2.959414 -3.1923087 16.817728 -8.628326 1.5431973 -0.13095301 7.8312445 11.21064 5.779414 1.4232244 -4.978448 -0.21059494 19.082092 -18.825052 15.337288 9.880976 -8.429701 8.980707 4.0773067 0.9559272 -18.851627 3.428024 17.972788 11.560389 1.7363766 -2.0657115 3.2055805 13.737758 -8.145825 -1.9722259 -0.7337644 6.478636 11.963338 -9.900151 -5.876339 4.7431965 -12.378805 4.277452 9.683 -8.325127 -23.01393 3.3573217 -4.404599 1.2394906 8.190165 -0.49308318 1.1620317 -12.253155 -8.732279 1.4091578 -9.004578 -7.214616 7.8423266 -6.7606854 18.460657 10.716529 -5.2524886 -9.006282 -1.3500109 4.020139 10.718345 -2.2296085 2.1291149 -2.2378297 1.4408252 7.8497605 -9.249526 7.8290744 7.215047 2.1052804 -13.928907 -9.403674 8.868117 -5.4748898 -10.636401 4.959363 -1.0596442 6.9844136 8.894146 -3.086359 3.9039135 -0.16767454 -11.415675 -1.9412019 6.8178883 -5.810383 0.4711941 2.1899242 11.587229 -15.048656 8.357297 6.4210052 5.6948104 2.6030424 -2.5766242 -3.6057749 5.754731 6.9257407 -4.4707556 7.7658434 0.83915234 -3.217631 6.6789417 5.1782436 1.2778671 2.2970746 -4.40191 -4.073729 13.380626 -17.143984 -9.916616 -4.5571575 -9.491356 -7.8482084 9.887756 -10.1344795 2.506039 -4.7851663 10.685825 13.382467 9.685852 -4.412641 -1.3837249 3.9023747 -5.145245 4.3445535 -2.8545084 -4.7761574 -2.124032 -16.951376 -11.539506 1.6334528 -3.3495924 -2.6943102 8.774261 2.5983894 -5.1402516 -0.5271075 1.0555263 16.750332 10.990946 0.5692341 -7.138813 0.760339 8.797398 -11.177187 0.98463416 -11.837029 -4.982244 -6.0212145 -9.396661 3.4608164 -18.24936 -2.6981778 -4.7945485 1.7179196 4.4167123 10.40582 4.897509 -10.571855 1.3887935 21.684952 17.298204 -11.979483 5.829614 8.72698 -3.221485 -5.9930277 -25.63078 -11.85916 -15.473897 13.074458 8.944591 -12.062671 3.9173179 -2.3702486 13.05448 1.3913972 0.78168905 0.85232985 17.289125 -5.162094 5.0997033 -12.573974 3.1516979 -4.7459545 4.0588636 10.721739	Tubocurarine is a benzylisoquinoline alkaloid muscle relaxant which constitutes the active component of curare. It has a role as a nicotinic antagonist, a muscle relaxant and a drug allergen. It derives from a hydride of a tubocuraran.
122391305	5.052013 6.5946736 2.0842128 -6.903167 -1.1799078 -7.5188527 -4.330315 3.7053757 -7.981479 6.4121656 10.198745 -7.6719856 3.749699 1.6454382 0.76265275 -5.3740873 2.8357267 5.0365143 -11.078157 2.8275092 -4.7588787 -4.0413733 -1.6230717 -10.9549675 -4.6552806 6.852028 3.9374893 12.257709 -5.922768 -6.5076613 -2.058529 -5.7410026 -2.7200756 5.8531394 11.168847 6.9239535 -1.6248364 9.475859 -0.8206752 7.0501127 0.015890598 -8.551168 -0.14090101 -1.0096382 -8.666441 2.540245 -1.4978472 1.2933855 -2.5805633 2.963446 7.5385103 4.7106004 5.8618064 6.0471926 2.8083904 -5.0747046 -0.41595262 -0.26011604 1.223969 -4.0728645 0.19945535 -8.99808 -1.0751423 10.528303 3.9888625 -0.08171766 1.450615 -0.44565243 5.3677497 -8.13525 4.6691046 -0.9064763 -6.1753035 2.6668715 -2.5254784 1.6073883 -4.7761917 7.0295143 1.9514042 3.373075 -5.0884237 -1.6519185 1.0081065 9.139152 1.9760478 -1.3623277 -1.4272889 1.5106437 9.268951 -5.395299 2.7637796 4.717793 6.482513 -1.8826954 -1.7714244 0.2536286 -0.10384323 -0.06947769 2.0225122 4.031023 4.691149 1.9836684 -5.6741276 -2.254992 -7.594031 6.231257 -1.2075624 0.3434506 4.512053 8.252224 -6.233733 1.7052635 -10.601736 -3.5931811 -0.25702852 1.0946944 -4.788479 4.8176794 6.132972 9.453739 13.881522 0.77205867 -0.008509234 0.5550597 6.387266 -17.14315 8.2697315 11.425442 -3.0751624 7.4492154 10.0793705 -6.8992033 -4.0773125 2.6809857 7.024818 -4.73001 3.006807 1.3990903 12.841366 2.1129117 -4.49933 1.0000758 3.4692705 5.9394636 9.564728 -14.157364 -4.216684 8.625404 -6.1557117 -0.36545795 -0.20978726 -0.9918449 -8.699261 2.1635337 -1.967895 1.5352392 1.4959978 9.29685 13.689598 -1.0847918 -11.070955 6.094217 -1.7302585 -6.5188136 7.8768044 -0.29524136 3.746196 9.839303 -4.2169013 6.0095825 1.0094151 9.251332 -2.1235301 3.1012652 -2.1730936 1.6448312 13.312585 4.33874 -7.7198787 -8.495027 3.0998778 2.1906908 -6.6288195 -0.097026095 6.547069 3.7517009 -5.1465034 -0.7425439 4.6092005 7.9389668 3.8972428 12.562393 0.21642256 -2.651114 0.74483085 5.4456434 5.718302 4.662381 6.1896486 1.1560974 -2.5715134 1.1952136 2.9843764 1.5940502 3.5711021 -5.641846 1.1491998 -3.533739 3.1304176 -1.378521 -3.6287155 1.4214739 5.3301926 -9.2933 3.192372 -3.6108742 -2.3800373 -5.837521 6.6541944 -3.3185854 -2.7771285 7.7782927 -4.970872 4.541522 -15.907382 2.8915217 -6.578572 0.22670844 -5.235281 6.133429 3.5640018 2.254129 -1.9729911 -5.079853 3.2706785 -1.2245654 9.597792 -3.6194978 -6.449991 -5.2613807 -1.7668636 -1.9710119 1.5057399 -3.8590276 1.367854 4.751058 -1.0755619 -0.76433253 -4.2658615 8.462385 8.034828 1.5785533 -1.2517936 2.3276277 2.8130367 -4.2235518 8.846718 -2.9986532 -8.015564 -4.806375 4.5241013 -6.265049 -1.8819089 -3.5974612 3.9012609 2.8660784 6.17674 -4.042731 8.318787 -3.1594388 -5.6773505 -2.3179133 2.3391354 3.485716 -0.0200551 11.098665 -0.31987235 0.8157915 5.6996 -5.086203 -7.246019 3.981793 -4.613817 -0.20242089 8.473298 5.7461557 1.1630459 -2.7126143 7.428992 5.741743 7.5708756 3.2360709 5.112073 -1.190681 2.1592617 -3.483358 2.2990363 1.6354822 4.486591 3.193209	(8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoate is a hydroperoxyicosatrienoate that is the conjugate base of (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxyicosatrienoate and a long-chain fatty acid anion. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of an (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoic acid.
44448222	3.6777408 4.708115 -1.1970432 -4.84228 -1.3448193 -5.788992 -5.7574415 3.0055122 -4.2828674 7.7123594 8.684337 -9.859761 0.5046997 3.0029385 2.3399787 -3.9289126 2.151312 3.5411506 -11.824692 1.9598548 -7.735608 -7.6652923 -2.4670322 -8.291838 -4.1847897 6.11065 -1.5030937 11.273303 -3.4078374 -7.7210054 1.1660897 -5.0982065 -1.203605 7.5922127 8.703324 4.4412627 -4.9461994 13.544173 -2.440036 3.1227157 -2.4902277 -4.808125 4.8317366 -6.3287745 -6.730983 -3.4850767 -1.580414 0.60346025 -2.3533664 7.64767 9.521174 0.26546586 7.1673794 5.4384346 2.9446702 -2.0556686 0.8709202 -0.64374393 -0.9119562 -3.6898851 3.7048283 -11.565105 -1.0663342 13.82494 4.684931 -1.52648 0.7579083 -0.23386408 2.6811917 -1.1059244 -3.717054 -1.1152859 -5.9093957 5.346104 0.79141366 -0.16937959 0.17828842 10.040963 2.6292953 5.0995846 -5.889432 -2.7924163 1.4549075 9.3276205 3.1414127 -4.81955 5.1520176 -0.90684277 15.745247 -5.849769 4.226041 4.5859528 2.9019876 -2.1712458 1.2084901 2.8609653 -0.34482983 -0.007589886 0.7490258 4.1035647 2.6885495 -0.034204647 -6.764458 -1.9097294 -1.9647034 5.781947 1.1760437 -3.3208795 0.07509318 10.987507 -7.052053 3.4401395 -6.857913 -0.59716094 5.0696993 -0.43893766 -0.092148766 2.0321136 6.6010313 8.647402 9.52395 3.7788112 -8.867775 -0.44815192 7.3086 -15.41928 8.319168 9.839423 -1.0087767 7.525783 11.584899 -4.6663017 -8.262848 4.374277 9.108343 -0.3051517 5.424302 3.5066216 11.422353 1.4624331 -7.3087077 -0.05266197 -0.3324355 6.110589 10.523781 -13.721117 -6.5928884 7.805773 -6.298617 0.8183123 2.4288394 -2.7142606 -9.467012 4.636276 -4.748838 2.7565937 6.477654 9.708174 11.591601 -2.0243163 -7.238364 1.5362265 -7.059948 -7.0284963 6.451893 -0.1851031 9.838578 8.632384 -9.073271 4.7347317 3.3158753 10.391631 -0.34753624 -0.053706035 -0.7460958 -2.7966108 11.220293 5.299102 -11.410762 -9.356979 0.51397234 4.2915926 -8.21296 -0.7349493 8.7978115 4.2096906 -7.9381614 5.0456276 4.88314 8.440378 3.8738842 10.670245 -2.19585 -1.9340764 0.62746465 1.1429013 7.0753455 5.3311105 4.845682 3.0556774 -4.900814 -3.1164684 3.31479 5.3493824 3.629737 -4.420214 2.193904 -2.226874 0.69489855 2.524173 -4.448913 1.4067817 3.5510097 -10.656839 2.770395 -1.4698067 -7.7677207 0.03516841 6.6112437 -2.8212712 0.9786815 -0.9695951 -3.9276264 2.48342 -16.33256 -1.2015742 -3.0563023 -0.18378907 -2.9106286 7.6211433 1.340286 5.9462514 -0.21766934 -6.6193585 1.4461759 1.3075495 8.580161 0.3692136 -4.9277296 -5.0971284 -2.297661 -4.101285 -0.6859512 -0.6563742 -0.7802523 0.73866373 2.0974865 -1.3121758 -7.628285 2.310708 5.359061 1.0319382 0.67408574 3.4855316 1.0859836 0.20939004 5.790555 -6.268784 -3.8680844 -4.7762957 -2.2633064 -3.2556136 -3.8379054 -1.7180948 1.7634913 -3.1705756 0.34290582 -8.519005 6.91499 -2.094967 -2.6477695 -4.598044 -3.1185338 4.994628 6.1800656 5.5433927 -2.4323468 -0.10584971 5.753203 -6.2206316 -8.827226 -4.187968 -5.695327 3.4974537 9.687384 0.6947067 -3.2671285 2.1096153 7.499353 5.7725673 5.589879 2.3810818 10.521566 -0.7870972 1.7838731 -9.832078 7.419324 -1.299041 2.284564 8.801082	Amomol A is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-dien-8-one substituted by a (2R)-2-hydroxyheptadecyl moiety and a methoxy group at position 2. It is isolated from the leaves of Amomum aculeatum and exhibits anticancerous efficacy against human lung carcinoma, hormone-dependent human prostate carcinoma and human breast carcinoma. It has a role as an antineoplastic agent and a plant metabolite. It is an oxaspiro compound, a cyclic ketal, an enone and a secondary alcohol.
122164850	4.5198236 11.419149 0.31784302 -7.4668894 -3.0449264 -9.045159 -6.563307 4.6514535 -8.60022 6.3100867 9.449917 -8.393568 3.484048 4.2117696 2.3560326 -4.697261 4.6411924 3.8612168 -16.021133 5.6049533 -4.8971057 -6.805182 -2.5241075 -10.760986 -7.553766 5.867941 6.9458485 12.389037 -6.5976343 -7.351265 -0.75663936 -3.76519 -3.5957136 6.7674417 13.592372 9.058316 -0.43093538 6.547995 -1.8678856 4.760439 0.5212078 -5.470343 -0.8091478 0.28131917 -9.267371 3.8887215 -1.4583648 2.5089736 -3.3604531 3.5913272 7.326094 5.9623046 5.0366693 5.475437 1.8038586 -3.9995308 -1.5437651 2.7347872 2.5817137 -5.9749765 0.9349804 -9.65589 1.2920294 9.835234 1.7322487 0.8005846 4.029463 -0.64612514 3.5633445 -7.261321 6.827565 1.3881795 -6.6633573 2.0836673 -3.0427551 2.4835048 -6.179435 7.427647 3.614105 5.136189 -6.08332 -0.35006523 2.6262705 9.290692 2.0208657 -4.4095874 -1.7145195 -0.13942094 11.360663 -4.750084 2.8876758 1.0096534 6.5719614 -1.5725689 -0.32499874 3.0322852 -2.1193564 -0.20015788 -2.303638 3.385514 5.6766286 0.78786993 -7.385197 -5.218086 -3.5233338 5.0709352 -5.1893344 4.8224244 3.5123641 5.3607183 -6.044899 -1.5639944 -11.018411 -4.775209 -0.54614 -1.1352935 -8.184501 7.9268165 5.614769 10.897788 11.037356 1.5497173 0.45651215 2.623 6.570852 -14.705514 8.932785 12.649552 -6.762463 6.094182 9.907957 -3.4509048 -4.5644913 1.5580828 8.656645 -7.9168677 0.6306291 0.1404407 14.164198 1.2308958 -2.664464 0.9901607 3.589648 7.4374166 9.683267 -15.88549 -4.2556562 7.2424073 -6.767052 -1.1382277 -1.0519595 -3.3386772 -11.102757 4.8697147 0.6242598 -0.85723686 1.0877934 10.166067 13.210783 -1.7741909 -10.497167 7.6124725 0.9410956 -5.9334126 8.105209 0.62176985 6.2601504 8.242931 -2.021299 4.582758 -2.2404244 11.327644 -0.84854233 1.0703065 -4.1293893 3.0921721 13.915485 5.5742726 -6.8886967 -8.1332245 2.3634918 0.40256196 -10.789567 -0.073898494 6.49415 4.832298 -5.1732526 -2.4597747 4.9388385 7.5570083 4.645331 12.1159935 1.0598468 -5.063191 4.2734237 6.998273 7.4013433 2.9315422 5.965316 0.97686315 1.464602 2.9178526 1.9461001 -0.41392645 4.0185456 -4.836959 0.98036844 -5.5869193 6.4721174 -2.341136 1.7264771 3.0541575 6.042891 -6.957021 3.7263753 -2.8433166 -0.9638493 -5.3688183 7.179399 -4.3572335 -2.2416475 7.5294065 -3.3978043 4.885959 -14.957466 2.9790452 -8.138063 2.5141218 -4.0353966 8.099616 3.3391526 2.6451452 0.23351534 -3.5911176 4.5424113 -5.1082892 5.692105 -3.8626566 -7.5517473 -9.370688 -4.513907 -2.35868 1.6826737 -5.7732196 4.074601 5.910301 -5.6155467 -1.7489657 -5.448595 8.329628 8.816129 2.7007222 0.33103174 4.9833727 1.3799092 -6.2927704 10.450163 -1.9965008 -8.176899 -3.3942733 5.1476173 -6.5626936 -3.2808008 -3.5658474 1.944778 4.827857 10.524457 -2.6941733 8.337008 -3.774021 -2.9818869 -2.0929704 -1.4356377 0.9620081 3.118815 12.226395 -1.428465 1.4583333 5.658229 -4.3708158 -8.307901 6.339846 -2.6498206 3.333958 8.971764 4.312807 -1.0937876 -0.26979327 8.983144 6.8238325 6.1732006 1.4054971 5.8177223 -3.7565615 -0.03866273 -3.7433429 0.7214939 2.4076004 4.754148 2.5463197	20,20-dihydroxyleukotriene B4 is a leukotriene that is leukotriene B4 in which two of the methyl hydrogens at position 20 have been replaced by hydroxy groups. It is an aldehyde hydrate, a leukotriene, a long-chain fatty acid, a secondary alcohol and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 20,20-dihydroxyleukotriene B4(1-).
91849365	-2.0635898 9.764977 5.7807636 0.36359107 1.2713976 -25.142185 2.3400419 -0.9788822 15.641001 4.5448327 -1.8791751 -7.1039715 -12.080434 10.155642 6.14777 -2.725043 6.449723 -9.716505 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.205083 6.6143055 2.3704212 -6.76058 2.215778 -1.1922061 4.4125423 10.64826 21.612852 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676752 -14.919444 3.7696133 -2.411862 1.9644978 -3.5888467 1.0260634 -0.81063986 7.948202 -1.1845598 25.397507 8.108898 -3.349309 11.587836 0.1754732 18.08666 0.9401362 -4.962502 10.897422 -4.13095 -2.1105661 4.84831 -9.430394 0.4831769 6.7329593 -6.5756145 -1.121744 4.0510726 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708821 6.0016313 1.5792539 -7.4808197 -18.778946 14.5426035 -2.4806962 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109304 12.039172 3.2024047 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096908 2.4569402 -0.78678215 -6.3797154 10.57263 4.461856 -0.024191007 -4.386026 10.69521 -0.514259 -16.574554 -0.29122794 12.221344 5.652648 0.42368227 3.5835016 2.7334886 3.986465 -8.208828 7.665515 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117585 3.396108 -15.2781105 -4.6969204 5.992447 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.79514754 4.718785 -12.701146 17.519434 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.9626517 5.6210523 4.1253657 26.930302 -7.1906304 -10.440323 18.550915 -15.252852 3.3031316 12.598663 4.5629306 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.481809 22.842836 -5.5613875 -20.946596 2.0220387 -9.382184 -0.9644899 7.0343723 -2.9003053 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.4606557 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.661696 -12.485177 -0.47631443 1.7753136 -5.0790563 5.5634923 -11.128671 3.085444 -2.3031793 8.164759 6.598734 2.4498444 8.263756 0.97093815 10.112075 1.5765296 1.5789735 2.1994355 2.1389039 1.7463206 -1.2668686 6.7114873 15.190016 6.9104986 -1.4055619 -4.076689 0.34784514 -0.34836137 10.170877 3.3217762 -2.3562279 -10.271431 -4.705947 -6.9560122 9.837888 -2.529979 1.103887 6.3642783 -9.171962 -3.1189177 -3.2493124 0.24292322 11.618442 -4.1640487 -12.765195 -11.9555435 2.1107733 6.83987 3.8187387 1.3634399 2.7606924 4.4620786 3.4438949 -3.9811432 0.82010084 14.689736 -0.3664475 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091952 -1.1593832 11.165529 3.4968185 1.292162 -8.900146 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835398 -7.0151844 3.6926045 -0.102335155 2.2739282 -5.360997 9.611773 4.8704286 10.340719 -1.1075387 0.8502352 1.7847211 0.4795326 0.26128358 18.720427 18.864527 -0.71344286 -8.496692 8.579224 7.490247 2.326954 -4.950395 1.5994399 -0.8483986 11.90812 -10.640166 -7.5221286 -6.212194 14.596338 5.0028596 3.7617486 -6.5184393 21.487717 -1.0365297 5.612374 -16.556736 -2.1216748 -4.942772 9.6094475 4.876828	Alpha-D-Galp-(1->6)-[alpha-D-Glcp-(1->4)]-D-Glcp is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding alpha-D-glucopyranosyl and alpha-D-galactopyransoyl derivatives, respectively.
126961201	3.2219431 15.502145 -1.3312069 -7.119947 -3.6932325 -9.2354 -10.723991 7.8802586 0.3097479 4.7479053 13.221841 -13.837788 -2.3677416 14.7473 1.4533478 -5.752537 1.1276459 0.8969907 -18.251944 6.0810165 -10.296602 -8.764176 -5.508525 -8.090179 -7.436715 2.5485668 -0.008047968 7.4866366 -4.845478 -11.220939 -0.2389775 -3.26303 1.0699867 9.8216715 7.403773 8.301695 1.0678303 5.5753827 -3.085172 1.2173517 -4.8045325 1.3440064 -1.6637634 -6.813822 -4.975675 4.114334 8.959308 -1.7177231 -2.15408 3.253234 13.107488 -0.7829345 5.4562044 8.617121 4.296175 -1.8957366 0.36712933 -4.931727 -7.74963 -2.6149101 -0.012339324 -6.3608785 2.0828826 4.5678325 -2.6220214 -1.7381314 4.3675537 3.15212 -1.8976799 2.5241196 3.657442 3.5036304 -8.411891 -3.0421364 -6.8057346 1.1787862 -8.087656 6.403947 8.654994 8.20101 -1.8814722 -9.865612 3.190812 1.5098062 -2.0118072 -1.8163046 4.7132535 6.6521416 10.444315 -4.888763 -5.458065 -6.4232306 0.69454086 -1.745647 -0.89501363 8.640556 4.966265 0.4424838 -3.0778997 3.629096 2.4816682 -5.473193 -10.021941 -4.893275 1.5363504 -5.5059185 -1.1318842 1.092886 0.6658895 4.9888997 -5.4457455 -6.2524767 -7.150571 -3.9855962 13.782894 -2.3929353 0.2589336 0.2503546 7.003271 8.4547825 9.858294 -2.3898947 -16.201971 -1.4743948 8.141927 -7.0677915 14.605745 11.513118 -1.2142562 4.9162865 7.6672444 2.9661028 -13.966027 3.3167791 15.983867 2.236398 3.7801194 -2.5824437 12.868394 7.7034554 -3.2353406 -4.856964 -5.3504047 8.127424 12.779501 -9.627319 -2.815932 9.613827 -6.6883903 0.788706 8.365673 0.9969024 -19.837404 -0.8097411 0.010432556 -0.037597135 9.297162 6.943647 4.237949 -7.9654026 -3.4422064 0.35843647 -10.378212 -5.126973 7.225203 -9.536217 13.575072 2.534581 -3.908067 2.7809892 1.4618258 1.1616218 9.378474 -5.768345 -0.28398177 -2.0633924 10.329036 6.9078264 3.2508903 -2.3309762 2.0657933 -1.6899371 -6.3760924 -0.76579815 3.7810647 -3.6718693 -2.3018568 6.072737 2.987212 1.835111 9.079352 5.3944025 -1.785212 -2.4728673 -5.2702665 -0.3738063 -0.60240716 -2.9878922 -3.7698624 -4.2462034 -0.8554011 -4.626227 2.297554 6.2782173 2.326668 4.191123 -0.18369943 -2.9508984 11.24653 4.223549 1.9851199 5.7595034 3.9111798 9.001678 3.2581146 4.005866 -0.9819401 6.6874385 3.1133275 -1.9873639 -0.17969425 -13.724726 -6.7189364 0.6014338 -12.986949 -3.1901152 6.430543 -7.106738 -1.4856739 -3.7649162 -0.66084254 10.510508 -0.013094302 -3.3923671 1.7415184 -3.4296362 4.49097 -0.52339506 3.2226577 -1.5155241 3.9711158 -9.185817 -4.7988443 -3.7492385 8.26935 -0.68208385 3.4387755 4.7840104 -0.64909977 2.9770703 7.802933 4.1984406 7.0349936 3.1601844 -4.500501 -0.67810905 3.6293347 -6.6044054 0.30913875 -6.6147804 4.559479 -4.0840464 -5.6768403 4.932412 -4.5664353 2.395101 -2.076517 -0.15270266 4.16137 0.53312665 4.5677805 2.066875 1.6413447 5.3951817 16.812325 1.9432924 7.181694 -4.686463 -0.4167801 0.1510407 -0.7420711 -6.8906407 -3.382412 5.057607 9.89471 -3.8465931 0.6981856 -1.0305576 4.970651 -0.8256263 5.145542 1.0523769 10.706862 -11.178827 1.5887504 -7.6324253 -3.6532893 5.440066 2.1140628 4.6801343	8-carboxy-8-demethylriboflavin 5'-phosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate, carboxy and 3-imido groups of 8-formyl-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an organophosphate oxoanion and an aromatic carboxylate. It is a conjugate base of an 8-carboxy-8-demethylriboflavin 5'-phosphate.
56927819	2.5404196 3.8045166 -1.6448715 -1.9668474 -2.290138 -1.9960914 -2.488721 1.6133615 -3.1102123 3.0532997 5.9939218 -3.765459 2.7426846 4.7974353 3.1874359 -1.9613423 3.6611872 0.24655193 -6.391383 4.9112015 -5.0544577 -2.5481677 -2.7592773 -5.209277 -1.5430427 2.1240888 -1.4900563 7.712961 -1.0720906 -4.140318 0.08614671 -2.1055665 1.4250277 3.9511604 4.5747876 1.0031984 1.4681454 3.259885 0.34183928 -0.8187357 -3.5929506 -2.2174542 3.1338644 -3.6324053 -0.84545314 -0.82670236 5.4510384 -3.2128506 -1.6902374 3.072017 4.509088 -0.4566154 2.864268 2.3998845 0.013652161 1.8598981 -2.3775885 -1.6729006 -1.4361118 -0.52472544 -1.1520166 -1.9027795 -1.4258937 4.628448 0.75062686 1.691633 -0.062016383 -0.9039815 -0.13215026 -0.16788068 0.28096235 1.7126281 -1.337975 -0.9922623 -0.53512967 -1.4709489 -2.913179 7.0164275 5.2628016 4.6223536 -0.82593 -0.9376613 0.32067972 4.170235 0.90724665 -3.285934 0.8174329 -3.6634326 9.173777 -4.186701 1.1286693 -2.920224 -1.096039 -1.4079992 -0.46159542 2.3117325 -0.70461 -0.6355717 -2.5243878 1.0152223 2.3520992 -4.7107244 -4.9972773 -0.84321755 2.1526432 2.0919325 -0.44345993 -2.258452 -1.3840659 3.461007 -2.847738 -0.316615 -1.313545 -1.2844832 3.417998 -1.3200953 0.87226236 0.9505534 3.0769088 5.5047355 2.6620598 0.65403587 -2.0603135 -0.044615395 5.5442157 -7.9185076 4.450382 5.304847 -1.2219859 3.822957 5.981385 -2.3751457 -7.6326737 1.3150358 6.4829817 2.2566638 2.527733 -0.82082057 4.9533925 3.3625858 -3.0085738 1.6543195 0.57100147 2.96837 4.2048073 -5.1450706 -4.080499 4.267545 -3.704636 2.246036 2.7708194 -3.2137375 -7.76916 1.8916956 -2.7015944 0.16448882 3.9316258 1.7963518 1.3021016 -4.2798843 -2.8983543 0.26600358 -3.630121 -1.7235887 2.3109882 -4.201723 6.2897654 4.552737 -2.0254374 0.39488152 -1.0756369 1.874359 1.9614482 0.4935907 0.24193485 -0.49562854 2.1255567 1.1144836 -3.8571568 0.47360688 2.736253 0.89481115 -3.9731972 -0.9307006 2.9152806 -0.40095776 -3.6936717 2.1852582 -0.7712352 2.8793523 3.5665638 3.8179445 0.532064 0.17642269 -1.2214972 0.8736189 4.1091495 -0.0054727974 1.9303862 1.3861109 3.8331375 -4.7915235 4.600988 2.2785146 1.6265807 -0.34033197 -1.0404814 -2.059239 0.20487517 2.3263652 -1.6865009 3.5789533 3.3135476 -1.9132876 4.7922635 0.5610475 -0.99817884 0.7565044 0.21867403 0.7108327 4.254787 -3.8959346 -3.190617 0.066356644 -6.711499 -0.9736334 0.018983029 -2.982201 -0.42419627 -0.4208669 3.304699 3.943734 3.3374562 -1.2782147 -0.18112329 0.42692998 0.1856019 2.0440657 -0.7024098 -0.96869427 -0.70838076 -6.2840157 -2.574098 0.6152239 -1.9811332 -0.47460133 2.6071572 0.8640294 -4.0818076 0.49911094 1.7149515 3.9977899 5.1912794 2.5753531 -0.61618835 -0.47833008 4.366563 -4.0126123 -1.2278744 -4.15736 -0.94838244 0.0061086565 -4.440654 -0.61714816 -4.749316 -1.9193434 0.9915429 -2.123678 5.093092 2.1613314 -0.9422885 -1.908409 -0.11879197 6.2356405 5.087692 -3.2641165 1.2743623 2.5922933 -0.06989226 -4.3281574 -6.064576 -4.290881 -5.1768293 3.5303428 5.3851256 -3.4128516 -1.0372224 -0.30666542 4.980232 3.2160482 1.2048848 -0.43621415 5.6516523 -2.7110884 2.4653075 -4.817204 2.1946719 -0.88309735 1.2143983 2.9624376	2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol(1+) is an organic cation that is the conjugate acid of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol, arising from protonation of the tertiary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol.
40473162	3.5676026 10.168273 -0.35086474 -4.0971756 -3.4262192 -7.345277 -5.9808025 1.0356419 -6.2562194 7.424771 8.366129 -4.6702213 0.9361862 5.9147005 1.3890924 -1.990107 6.76684 3.4480083 -13.010378 5.4783626 -4.4567757 -6.6537304 -2.7637684 -7.602759 -6.764284 6.572417 3.8864007 12.687825 -1.9368598 -5.7050343 -0.7546408 -6.294715 -2.1664915 6.8359795 13.788701 5.088608 -0.19849855 6.9464927 -3.2939806 3.7106159 -1.0367553 -5.1209 1.8118769 0.119188905 -7.6050525 1.0302018 0.589126 1.2045424 -2.1974418 5.284815 8.277912 2.4151711 7.5746274 4.4683723 2.9413452 -1.8626968 -0.44256958 1.2492602 -0.73082304 -4.0458045 1.215527 -7.4179854 -1.502355 9.549954 1.3044915 -2.3186975 3.501031 2.045342 3.5938697 -9.449661 3.5184207 2.0281713 -5.2176223 -0.37352368 0.4685945 0.8391747 -5.873604 8.593873 3.3158317 1.6494479 -4.173913 -2.132958 2.5733886 7.2954493 2.3011477 -2.3163595 -1.0465721 -1.1356571 8.724815 -7.758617 2.1555743 2.4048705 5.5924582 -1.791635 -3.7364676 2.3031955 -1.4131669 1.2619855 -0.24767137 -0.44180316 4.19293 -2.3552315 -6.708989 -2.7146666 -1.2278649 4.5875335 -3.1100347 0.5484096 2.1349666 6.827766 -6.9054823 -1.8281589 -8.216057 -3.9565306 2.4092112 -0.7592 -5.4034843 5.337354 6.090555 7.265492 10.557834 0.48779032 -0.40837133 -0.1723515 8.403047 -15.678876 9.757924 10.987729 -6.850628 8.138887 8.46143 -3.8087325 -5.901718 1.8267626 9.6816025 -2.1014116 4.771429 1.0936192 10.634021 5.3870134 -0.91440934 -0.1602883 1.7312473 7.177598 8.03785 -9.995214 -3.0034008 8.210554 -6.894435 -0.7429545 -0.03453034 -1.6363279 -11.56849 1.600527 -1.7939347 -0.097663276 3.5278645 7.032141 11.465594 -5.2154913 -11.734048 6.1056747 -1.8087628 -5.431066 4.604942 -1.7097734 5.99376 7.8113585 -4.844517 3.383411 -1.2809825 8.139564 0.76222986 1.6634188 -0.86801887 0.70006084 9.051809 5.139913 -3.3567939 -2.2332292 1.1522307 2.4498801 -8.421886 0.6974203 6.030894 0.28562224 -3.5772326 -2.3434246 4.5481863 6.175215 3.7361007 9.889979 1.9403657 -2.0708232 1.0419 6.660571 6.4799204 3.0208733 4.067712 1.9397726 1.3136815 -0.07073254 3.1329646 2.0523179 4.280091 -2.2993715 0.716601 -5.3639827 3.0752952 -1.5489087 0.55408216 2.2327406 5.2163777 -7.5225296 3.5650768 -0.99890995 -0.025647685 -6.794881 2.1491234 -3.6272144 -0.6070338 4.0765233 -3.8302987 5.2755075 -11.887625 0.50077826 -7.0330105 0.26747853 -4.846278 2.7056432 4.4896445 0.4253888 0.79353815 -3.2166572 2.5883367 -1.2258807 8.643397 -3.25944 -6.490576 -7.2103314 -2.5043468 -2.7565067 -0.39257878 -3.5809317 3.1916332 2.6584299 -2.7528949 0.15123007 -3.6833491 5.658967 9.293958 2.543971 -2.6804712 4.093213 3.7598765 -3.5297937 10.40427 -3.3184183 -7.8989196 -3.491039 2.9279902 -4.7878766 -4.174951 -3.2141948 0.28645658 2.1085904 7.3626747 -3.04784 8.120212 -2.4031503 -4.0232763 -0.5174818 0.2899735 2.35907 2.2123408 9.562552 0.6240246 -0.59340465 4.2847357 -5.3623147 -7.8336196 3.9839938 -2.170646 2.2264876 6.714862 2.4176304 -2.2037554 -3.2271233 8.254655 5.8088446 3.6143765 -0.47721964 8.075402 -2.163329 1.181716 -4.4250946 2.7795346 0.02337347 2.9893327 2.4172254	Prostaglandin E3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin E3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin E3.
139600848	-2.711861 13.044917 4.5412717 -2.691751 0.6715834 -31.836172 0.44677895 -0.54798853 18.731136 7.1577735 0.9415962 -7.3482375 -15.379228 14.24959 8.429439 -4.471487 9.697062 -11.554887 -42.7937 17.767014 -9.340826 -24.68329 -16.777748 -9.511938 -17.456474 2.8275 1.2489496 15.492029 1.3961728 -10.566947 5.1285586 -4.26819 2.1682398 15.268111 30.588345 -0.99184203 -9.730314 21.574947 1.8010588 -0.290033 -16.189714 7.713166 -4.3537526 -1.9065922 -6.0066786 -4.8246737 -3.2419093 10.220761 1.6907227 35.100933 12.838949 -6.5239134 16.654636 1.8634667 25.103754 -0.25306875 -6.6127415 12.530782 -7.8883653 -4.2904334 3.8624775 -12.703505 0.95774996 15.135204 -9.332172 0.2763748 7.756317 5.3119035 2.05465 -10.42326 -0.7007218 7.445413 -18.750778 10.585186 -0.47833747 -10.069631 -30.622728 21.283487 -0.5521729 8.70721 -19.924139 -9.824475 -6.853342 7.8288665 9.487203 -5.270679 12.537332 2.984342 18.152357 -7.940354 -4.3327284 1.696975 -0.34088808 4.6601214 -4.759874 -9.254965 13.864674 3.5824416 5.0534883 -5.4774733 16.987284 -2.7157845 -20.883717 -1.0354906 11.958839 9.685687 -0.118200526 -4.77501 1.8553665 11.46673 -12.362695 10.581694 2.0041325 -3.0939417 24.737915 -14.57879 -5.445622 9.821871 17.919252 13.390082 16.007986 7.340405 -17.209116 -5.7536016 9.785217 -38.57329 29.891788 13.724095 -19.12275 15.378156 4.139638 1.7684836 -21.247358 29.45019 35.132248 9.095865 8.467782 -2.7602446 26.448635 23.869968 -15.631373 -0.66744965 1.7271063 6.191929 36.0747 -17.313 -13.330174 28.813713 -23.651505 3.6693685 14.269821 8.067524 -15.782276 6.957527 -2.799837 11.6313305 30.532545 18.58049 35.039692 -8.465172 -32.80539 3.3660028 -13.544356 -3.007372 10.513848 -3.9512935 46.57489 17.298018 -21.770256 2.0717084 16.891058 23.278662 10.284968 -0.6243996 -6.3291893 -1.434448 21.526299 22.307728 -9.127742 -8.869569 -15.97561 4.3127327 -18.216606 -1.1995552 3.2063735 -5.5528936 0.94301814 -9.71247 6.912754 0.5646631 11.14593 12.788906 4.602175 10.231567 4.00317 8.6380625 4.2877064 2.030026 5.193786 5.5065217 -1.5944533 -2.8095849 10.272345 25.04023 9.369722 -2.576129 -4.1192985 3.6458619 -0.5332695 14.374608 0.6020746 -7.8560696 -12.069538 -12.4068985 -9.044244 14.334193 -3.2936628 0.2669586 8.372314 -8.112101 -4.284016 -0.7012253 -1.5786016 15.475326 -11.640253 -14.5741 -17.137302 5.6694107 7.6412888 9.371589 2.1534991 7.2313547 3.0689547 -0.42668855 -3.3337302 4.8685923 21.01136 -1.7193835 -24.09066 -10.094381 -5.1317716 0.10711095 0.6396294 -3.2701395 13.9036875 3.0145488 3.9958894 -11.254407 -4.184713 -4.822971 6.0926332 4.2860284 -10.124381 9.58746 9.751165 12.664027 -0.54681855 -25.739626 -9.523838 7.0296626 -12.279746 -9.923348 2.4579084 -5.152969 5.278298 -6.159363 8.15285 7.348222 15.822165 -3.9205003 -0.3885587 -2.5352917 3.0040364 2.5455055 24.149437 19.78575 -4.3298874 -12.829013 11.898897 9.146359 -3.1403327 -7.092954 0.1886051 1.992669 16.579718 -13.912304 -6.9480076 -8.051284 19.437977 5.227 9.186391 -7.895543 29.407011 -4.0716925 7.511627 -26.478382 -4.389235 -7.470272 11.080154 7.97181	6-deoxy-alpha-L-Talp2Ac3Me-(1->3)-beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp2Ac-(1->3)-beta-D-GlcpO[CH2]5NH2 is a tetrasaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-talosyl-(1->3)-beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl trisaccharide unit. It is a glycoside and a tetrasaccharide derivative.
129626803	5.994795 12.976938 3.6635303 -8.594748 2.7100477 -10.859194 -6.646602 4.6111145 -9.24472 8.068889 16.827614 -10.154965 4.262242 6.1534777 2.4030304 -6.6626644 3.419781 6.216977 -21.12706 5.564199 -5.330062 -7.96711 -2.1956463 -11.435007 -10.314286 7.5918684 2.4313846 16.62781 -7.7464247 -11.38178 -0.3913885 -7.598584 -6.0538073 6.544572 18.275517 10.968092 -1.401187 15.859394 -0.78527987 5.967958 -1.4869425 -9.499364 -4.105637 -4.393504 -14.278233 4.8382673 2.529515 1.4756995 -2.7688425 3.645073 13.4354105 4.103246 10.167675 4.2541275 7.3013816 -9.049775 -0.8908191 0.6954868 -2.4141524 -8.46556 1.0578351 -13.41463 3.452965 15.203676 3.0678203 3.2271771 4.276759 -2.3235238 7.777784 -10.233802 3.8839989 1.6280403 -9.100589 5.0484276 -1.857568 5.190326 -10.130719 10.524 4.659027 7.072467 -6.809207 0.19254182 1.139232 10.848901 1.7414185 -2.0587454 3.8400986 3.0983596 17.305252 -7.3408914 0.76399684 3.3195646 10.425507 -3.8777127 -4.462029 2.767645 4.2017307 0.3580603 4.0255384 6.1089816 8.521686 3.902861 -6.7362423 -2.8686326 -12.362471 5.203312 -1.3019817 -1.4004828 6.9557033 13.337236 -10.240704 -0.9616411 -15.813867 -5.2318544 4.7967763 6.0620522 -9.487126 7.9523363 8.501734 11.299066 19.132313 0.5412791 -3.6932585 2.173857 9.752904 -28.770235 17.178955 20.605492 -4.1887536 14.247584 13.445412 -7.845128 -8.353573 6.0073857 12.779271 -3.3381062 5.447382 1.2084386 20.061775 5.3103175 -5.9219303 1.4325726 3.1584673 6.6905384 17.08793 -20.612585 -2.5847363 16.544767 -11.948185 -0.21435955 2.77799 -0.8329954 -17.154205 3.1149344 -3.5011685 3.8500297 2.5454683 15.330267 21.741518 -3.9141243 -13.356971 9.435224 -5.550535 -8.655748 13.585216 -1.3735635 7.5534573 13.696136 -6.4329734 9.466236 5.9608836 16.082554 0.10833566 3.7018225 -3.1033304 1.5340114 22.941347 6.569508 -9.165319 -11.685533 1.4243062 3.5099025 -9.901989 -4.3922634 9.431217 4.383302 -6.4202633 0.31717724 5.107421 8.417391 7.433545 19.372309 0.98217607 -4.129402 2.9171112 4.864543 6.9786654 5.904241 5.2221622 3.0764592 -3.815476 0.26911178 3.9535017 1.7379403 7.922388 -3.5051987 0.7723341 -5.537172 5.9196186 1.5173733 -4.7953596 0.84420145 5.2534604 -9.832867 -0.80260557 -0.6797727 -0.39074948 -2.5795574 13.374186 -4.951264 -4.883235 10.3182745 -7.1437345 4.9435678 -20.781443 1.1316371 -11.133554 -0.4598876 -3.4223862 7.043818 7.8211412 6.1635656 -2.380567 -8.481098 6.33431 -1.6100898 13.877792 -4.1770177 -11.565417 -7.335552 -2.7961636 -0.86057425 4.26006 -7.28178 5.292526 5.661283 -3.7510076 -0.08647154 -3.7319136 12.243232 8.167998 5.241871 1.8129342 1.6641455 4.2238493 -5.4881716 10.355951 -6.2337313 -9.988139 -6.3421597 7.2070584 -7.522868 -2.5161169 -7.249626 10.264485 2.4989667 8.159229 -4.7900763 10.971263 -4.754455 -5.951306 -1.3973106 3.1070287 1.0160763 5.6238813 17.982897 -1.2909676 -3.648991 9.219624 -5.5072274 -5.1534176 2.9123485 -7.4406214 2.7096004 11.429062 6.218036 3.570047 -5.819642 8.4120865 5.957704 10.130106 4.203558 8.66196 -5.303788 7.1441956 -7.430044 -2.5949895 5.6589828 4.4719057 5.692095	2-[(15R)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15R)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite.
443293	-0.7212498 5.085905 -4.6069007 -3.6705272 2.2625372 -4.9378343 -6.178542 4.555688 -0.4684232 1.3939565 6.027466 -7.9575067 1.628615 13.8996525 5.7716694 -4.917974 2.569945 -1.2309828 -12.181558 4.820093 -6.2685084 -3.8855057 -1.8844634 -6.293467 -3.0493886 -1.3144037 -0.4831783 7.966325 -5.5863123 -3.5764523 -0.09365285 1.5552797 3.748241 7.021126 1.8757317 7.576894 0.873948 3.98278 0.7093982 -3.218845 -0.4520709 1.2560778 1.3877101 -3.4000227 -3.6682045 -1.8461044 9.929414 -5.4898267 1.7972343 5.718825 4.810813 -0.49424702 6.572376 7.281729 -0.8700001 1.2795739 -2.953297 -3.149845 -5.1158547 -2.3653533 0.3239584 -2.5239756 0.68190736 4.2010374 -4.876417 1.1399051 -1.1492909 2.847485 -0.58055156 1.6442065 1.6480526 0.17200111 -5.3421855 -2.6615827 -3.90644 -1.5362778 -8.019545 8.926932 9.593344 9.162518 1.8260403 -4.064904 2.478448 3.2856905 -1.8998163 -0.025271364 -0.15140192 -0.3060812 9.066336 -3.0927813 -6.3480744 -4.4065204 -0.76993155 0.8597722 0.5555446 2.6546981 3.4266453 0.5923761 -3.1703067 2.2657154 -2.215203 -7.0242777 -7.7459373 -2.2809758 2.413519 1.2560081 0.55255467 -4.447428 2.0583165 1.6972568 -7.1940002 -1.8344752 -5.9995813 -6.0581393 4.3429494 -4.38357 4.959773 3.0303843 0.9874838 9.407036 6.429085 -1.2880245 -7.6799345 -4.6849055 9.4258585 -8.835563 12.350325 0.63605785 -0.4047285 4.06914 5.8260636 -0.12316873 -8.782671 4.636972 9.466597 1.4050906 0.55620044 -5.027103 5.997901 8.531171 -5.3677564 -1.0826242 -2.7049198 3.987419 10.1054735 -7.8758245 -3.5618834 4.9292774 -8.647353 0.72960377 8.56817 -4.0515285 -10.593916 0.3295773 -2.415022 -2.1298873 5.3727965 1.6156397 3.0295115 -8.478576 -1.7437315 1.1985168 -9.001551 -2.0622478 5.348926 -4.697394 9.954954 5.988951 -1.2698288 -3.1563082 0.94355714 -0.6993692 9.590999 -1.0535233 1.3141978 -3.0965438 6.1235466 2.722007 -3.5140789 -0.24715576 4.190247 1.7057068 -3.0089447 -3.2289157 5.833154 -0.53262275 -5.094905 4.1508403 0.017797887 -0.12694281 11.734992 1.4306378 0.33597422 -0.7974129 -2.2914503 -5.117008 -0.83175147 -3.307225 -0.50650257 -3.4024303 0.62017745 -9.618379 4.3296247 4.666953 -2.4811478 4.3870425 -0.6195567 -1.1139947 8.001646 4.9832697 -3.0252774 7.519929 3.5784419 5.566755 4.3122163 3.0649643 -0.2615452 3.7291486 -2.790452 -1.8943626 0.19504848 -11.46918 -8.71428 -0.8595995 -7.222376 -3.2635021 9.7047 -4.129065 3.8030953 -4.773698 -0.2123603 10.306814 2.075473 -3.7693393 -0.06157052 1.9260591 -0.21994832 0.076638654 1.5384747 1.2046132 2.0201743 -5.8842244 -2.730917 -1.0755516 -0.06711301 0.15961774 7.7716475 0.049171045 -3.850588 0.7306059 0.28296736 5.4109664 5.988447 -2.199357 -6.442583 -0.4277206 4.587079 -6.238071 1.209061 -7.544196 0.6398771 -3.3791134 -4.8366995 5.416594 -6.092542 -0.27550083 -1.9246686 2.2053103 0.7656914 7.877835 2.4395123 -1.3204677 4.2551465 9.553573 11.423998 -6.9979005 5.0352106 4.379226 1.9328835 -1.6899916 -7.879769 -7.5611944 -5.730755 8.780722 7.6863303 -5.185776 6.3297296 0.24615003 5.3688498 -2.627158 6.4721346 0.1914782 6.9652553 -3.9273849 0.30725056 -5.4152713 -0.15713945 3.177558 0.054926813 1.2941468	5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate is an aryl sulfate obtained by sulfation of the phenolic hydroxy group of the anti-inflammatory drug, E3040. It is one of the major metabolites of E3040. It has a role as a xenobiotic metabolite. It is a member of benzothiazoles, a member of pyridines, an aryl sulfate and a secondary amino compound. It derives from an E3040. It is a conjugate acid of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1-).
9543135	-1.4834281 2.257532 -0.7176441 -1.8638909 1.3944339 -5.7553587 -3.6985276 2.5152485 -1.8489325 2.7095966 4.2565565 -4.0804195 -0.70710975 3.973898 2.8032897 -2.9029045 -0.39081633 0.23566285 -5.818885 2.2859461 -4.649899 -1.7420614 -0.5957155 -3.8674426 0.5664572 -0.7919464 0.1602305 3.5660026 -3.7277231 -1.5803695 -1.7993343 -1.5221095 0.54541415 2.474365 -0.26845142 3.3559186 0.07758428 2.2142127 -0.48013464 -0.24133122 -1.3842461 -0.1404961 2.449623 -0.46930844 -2.6395898 -0.8322511 5.265819 -1.9450327 -2.4438672 3.622626 3.2080228 1.3592552 3.0698025 2.5479808 -1.6720184 0.88121134 -3.0574682 -1.5953391 -3.036413 -1.090276 0.38152248 -0.10091201 -0.6762772 -0.60911435 -2.0844831 1.5722773 0.25409532 0.69572556 -0.25258058 1.1031835 1.1278287 -0.57062274 0.34739357 0.45611164 -1.8261787 -2.1032758 -2.8010275 4.3289623 4.2723894 3.8934293 1.9930557 -2.743895 -0.024337858 -0.33518052 -0.6370481 -0.35807157 -0.46292984 0.9620476 3.977046 -0.6593924 0.049543463 -2.7913349 -2.1495578 0.2733488 0.2255299 0.9461519 3.3059509 -0.7836218 -3.881977 1.6567969 -2.9157488 -0.4055633 -4.2085586 -0.014716364 1.8690382 0.35747445 -0.63933814 -2.340063 2.1256075 1.036122 -5.5150056 -1.0153182 -0.6586635 -3.3869507 3.6248312 -0.7001995 2.6811872 0.62423307 -0.749556 5.2268095 2.2888584 -0.3225333 -4.3397937 -2.9384809 3.6507869 -2.1170652 2.8483214 1.7398273 1.0872499 1.7302071 2.7177577 -0.03634748 -2.3683112 1.4677211 2.4169347 1.4863493 1.930009 -3.441269 2.2444499 2.4636343 -2.788624 0.04654216 0.67688406 1.042123 6.894719 -2.1749897 -2.2614133 2.8874516 -2.6322646 0.461667 5.708999 -4.2587447 -3.1479914 -1.3443878 -1.1893525 0.2437833 2.612408 0.063537285 0.8519988 -1.6609313 -0.3146212 -0.07292637 -3.2637734 0.09135574 3.2099743 -1.9506428 5.3209777 0.6764985 -2.9477081 -1.5848747 2.5732818 0.58719563 3.875868 -1.0348431 0.772164 -0.76063806 4.4610105 1.8500962 -2.7561958 -0.4484018 2.885012 2.243918 -3.297064 -0.44316906 1.5086213 1.1227074 -1.8094788 1.9465086 -0.005078256 -0.1395042 4.7155786 1.312293 0.8558107 0.5670687 -3.0518544 -1.9726918 2.397962 0.592004 -0.93545943 -1.053565 -1.1416003 -7.4969444 2.5984585 3.7259076 1.3285388 1.684122 0.23138538 -0.3154355 4.3337936 4.062277 -2.3949068 3.5990303 0.20371288 1.1426506 2.2656717 0.24118516 -1.099995 0.66266423 -1.2165203 -2.1761444 -0.48432073 -4.5942206 -4.5653296 0.13745141 -2.382053 -1.794863 3.9468834 0.39876688 1.7173408 -1.4316276 0.83281076 5.9677963 0.38468882 -0.081145726 -1.1609724 -0.18019967 0.019946665 0.16219172 -0.5927156 -0.4632132 0.2629133 -3.046339 -1.5724053 0.28888786 -0.505412 -0.7566027 3.6282096 -0.72030306 -2.2938163 0.90035665 0.26203197 3.710846 2.2548497 -0.4457431 -3.5689797 -1.2896427 1.4788108 -2.3206742 0.22424787 -3.2763789 0.10444413 -2.5951455 -0.64356065 2.514074 -2.6609738 -1.8495443 -0.62876374 1.9804385 0.23696938 3.3194525 1.2401445 -0.660883 0.1396798 5.5997806 6.8536396 -1.5696466 2.2085526 1.7094584 1.9299587 -0.61489666 -4.347911 -4.041621 -2.9230292 4.3178887 4.983635 -3.4655538 3.6942189 -0.50491786 4.4829154 0.75410134 3.7217524 -0.59918904 4.8405113 -0.88751096 0.6646711 -2.49967 0.3469088 0.8277799 2.7953424 2.765449	4-(hydroxymethyl)benzenesulfonate is an arenesulfonate that is the conjugate base of 4-(hydroxymethyl)benzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is a conjugate base of a 4-(hydroxymethyl)benzenesulfonic acid.
46224572	-1.8354481 6.9492497 -3.040634 -1.9673781 -0.47648346 -6.979684 -7.5996075 1.5282718 -3.0181975 0.7524842 3.6913412 -4.1434236 0.89086455 4.5419717 1.7708937 -1.3515868 0.9763099 3.0126884 -7.208527 3.8397088 -5.0242167 -1.7321761 0.9965745 -6.190233 -0.18170276 -0.22857016 -2.2237988 4.442989 -2.1005404 -4.341613 -3.4413357 -2.0934327 4.4770074 4.7185035 0.46202964 5.4114795 1.5642883 0.72370166 0.5020991 1.2134408 -2.3712204 1.4678653 2.2218075 -4.4660544 -1.9800239 -2.9552064 6.119863 -3.1120894 -1.3943667 1.363795 6.599615 -0.24362834 4.2878017 3.7563045 -1.7269441 0.31502712 -2.518523 -5.093961 -5.2809224 0.7265318 -0.9297829 1.526865 -1.687696 1.5705976 -1.864817 2.057097 -0.14599518 3.2023509 -2.4732583 2.5333924 1.1516697 5.4604034 -2.0685358 -2.4226048 -1.4662651 -3.494312 -4.2607207 6.296485 7.340694 8.48215 3.5992484 -5.138323 1.994161 1.3861175 -1.6552109 -1.103974 1.0803176 -0.5208112 6.6583986 -2.1202636 -2.0961175 -6.807399 -1.1107662 1.8711712 -1.0845191 3.0761125 -1.2065145 -0.10772928 -6.795963 -0.91995203 -1.7081769 -5.5203085 -5.727331 -3.2094493 5.005829 0.17778568 0.04682577 -4.911493 0.3770716 3.1011388 -1.9085332 -5.6950736 -4.6110435 -3.4096136 7.287236 -3.1939979 4.1386924 0.25237715 1.1686313 4.925743 2.9664495 -4.2954173 -7.0236244 -2.7176147 8.702322 -6.149962 7.0379663 4.3147383 1.314765 1.060516 5.1322823 -2.0251434 -7.9816456 2.3483927 8.814552 4.9909425 -0.58275723 -4.5801554 2.003926 5.50993 -1.2410086 -1.2114513 -0.6651341 4.200062 9.631547 -5.67901 -2.8516345 3.2853436 -4.620344 1.307581 8.655624 -4.192921 -12.484886 0.29651204 -0.64247656 -1.4568402 6.036556 -0.96294266 -0.36772388 -7.9132876 -0.6770499 0.06955622 -6.2291026 -1.383161 4.7052236 -4.5694213 11.8297205 3.9620888 -3.8074832 -3.2535977 -1.9799026 -1.5415568 7.1846895 -2.4494224 4.633489 -4.854725 3.3606145 0.22430691 -2.9627638 1.9910406 6.3060412 -0.7100336 -6.1650443 -3.7232764 3.8894334 -1.9701278 -8.484624 5.401873 -1.0396421 -0.8267904 9.977871 0.4780493 0.03150006 -2.2068691 -6.9100432 -1.7816542 5.104686 -1.7581736 -1.714815 -1.9036379 1.0874091 -10.095193 2.2883668 4.323973 0.46624473 2.6395981 1.0133522 -3.2620828 5.995602 2.8037462 -1.3592656 9.117994 3.89228 2.0306768 7.775366 0.7063714 -2.8752866 0.85830814 -1.8080301 -2.2788215 4.7991614 -11.559076 -5.643272 -3.0727985 -8.285387 -1.2758366 7.2143116 -5.8349333 1.8818411 -4.5801015 1.8775626 9.8427925 4.4686375 -2.575098 -1.4482422 -0.036937512 0.03473951 0.39897722 1.277029 0.13822375 1.1815804 -7.2625694 -5.627988 2.202144 -1.933523 -5.244789 5.4711823 1.6928428 -4.5278635 1.0144141 4.5833845 5.9896965 1.9463238 -1.9136746 -3.8893735 0.54370064 5.648052 -4.485368 1.369001 -7.3633947 -1.2033398 -2.639113 -6.8394675 4.227323 -8.154586 -2.1914637 -2.1936245 1.1108277 1.5918355 4.4079194 2.4380102 -1.1679963 2.3010237 10.24687 9.723118 -4.676496 4.811057 4.916721 -2.486668 -2.1480188 -7.7592406 -7.921703 -3.809409 6.294471 3.236552 -2.72667 2.8229864 -0.5314134 4.9309754 -1.7092092 2.4547243 1.6887743 6.297021 -3.8150444 3.8749943 -3.6295013 3.0139866 0.5211624 0.8285905 3.7423062	Clorazepic acid anion is the anion resulting from the removal of a proton from the carboxylic acid group of clorazepic acid. It is a conjugate base of a clorazepic acid.
6950577	-0.59604657 1.6607668 1.4149567 -3.5692928 -0.0064004213 -6.198086 -2.4854083 2.0007815 -2.938726 1.7983264 5.0783024 -4.456211 0.7596165 1.920843 1.0677246 -1.5308409 -1.4148827 0.72700346 -4.0958037 1.6848085 -5.3068476 -3.534931 -2.1840096 -4.8602896 0.97641027 1.3896377 0.6833772 2.685994 -1.3198847 -2.6066117 -1.3213025 -3.963111 0.8568081 1.2863489 0.35197318 1.7399541 1.0126569 1.3395188 0.9170521 2.705244 -2.6670873 -2.2513647 0.9827906 -1.8240227 -1.6400464 -0.13312934 3.3252428 -0.6503921 -1.6289427 3.5227265 5.3233213 0.5788623 1.6148438 2.3427768 0.05487314 -0.2996273 -0.55489963 -2.3427489 -2.5765533 0.62573856 -1.3675405 -0.77530366 0.13074449 0.8332465 -1.1389666 1.4768331 0.42172343 -1.0501312 0.06439868 1.1319023 0.8607343 2.3103883 -1.4116989 -0.168976 -2.7666981 -1.0581462 -2.6426778 2.0681963 1.2373652 4.0553436 -0.1796782 -2.8425794 0.04842308 0.09109325 0.4994542 -1.654097 1.818105 1.1471306 1.9867692 0.9923926 -0.16008261 -1.961146 -1.3853964 -0.10204938 -1.6025916 0.92394626 0.10411738 0.43732744 -4.8937516 -0.55361176 0.5134538 -1.1943843 -3.659943 -2.5350165 1.3629892 -0.3898751 0.37518257 -2.6539574 0.7125226 0.4201184 -1.7025375 -3.5385654 -2.2980847 0.059740454 4.0919514 -1.9436746 2.9884584 -0.4766503 2.3435957 2.492348 2.3343787 -0.8361092 -3.7666163 -1.2344557 3.4334247 -3.7953873 2.7040575 5.683358 0.62104964 -0.9986519 3.9833596 0.58921814 -4.393339 0.29784876 3.2828748 2.1436605 -0.43112543 -2.8156586 3.682145 0.45107812 -1.2213035 -0.41706246 1.1806927 4.4078574 6.6064982 -4.3320727 0.9226393 1.1278129 -2.6795733 1.5456535 3.8664088 -0.9331665 -7.2029734 -0.49649 -0.37831837 0.78635293 3.514507 0.75880814 0.6134473 -2.5319836 -2.5249562 0.79310584 -0.6532782 -3.720681 3.048327 -4.068831 6.022632 1.2796713 -2.5239346 -0.16693735 -0.5760471 1.5036739 2.6158009 -1.4714346 1.8225627 -2.4859517 4.4510207 0.55616945 -3.2962887 -3.3533585 5.5943484 0.37772474 -4.287078 -0.29426053 2.5446444 -0.59494066 -4.1187935 1.5338745 0.14375992 2.3822293 4.9893723 2.5194194 -0.26569253 -1.8564824 -5.3217006 0.35408014 0.92356575 0.7807306 0.24816498 -1.1031444 -1.8451059 -3.7928193 0.988071 1.6843293 -0.35267472 -0.5438463 1.3099471 -0.50491494 3.1656451 2.6239326 -0.74185264 2.2274997 0.0032364763 0.3899838 2.3412156 0.5847091 -3.4483879 0.7279959 0.53955567 -1.2701324 1.2281164 -2.2501502 -3.1595669 -0.5884518 -5.3408914 -0.23231545 2.2507992 -1.5946175 -2.3819635 0.17533734 0.19582593 5.604542 -0.35027045 -1.6259646 0.6039636 -0.5253542 0.14784542 -0.0046881065 1.22682 0.5990201 1.9033757 -1.2403618 -1.8275816 -0.6521171 1.0098898 -2.8169641 -0.2434372 1.1120298 -3.648599 2.1967614 2.0348165 4.160191 0.68609846 1.6680498 -2.583215 -0.1015418 2.7053108 -4.4483414 1.5425191 -2.6762776 0.48300365 -2.2776413 -1.2969797 1.1397183 -2.6479 0.43857884 0.7552907 0.7315936 3.28113 1.6721781 -0.19348393 -0.14863549 1.1807145 5.6192164 6.463834 -2.4768953 2.678967 2.6280282 -1.8141301 -1.2297206 -3.3173575 -3.670683 -4.298919 2.4432895 4.477389 -1.36422 1.8027939 0.33574533 3.6203907 -0.041611217 4.6940002 1.5954055 3.0750196 -2.567471 0.09825738 -2.974487 0.32715753 -0.8076359 2.3821607 1.8876036	L-m-tyrosine zwitterion is an L-alpha-amino acid zwitterion that is L-m-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is a tautomer of a L-m-tyrosine.
132282058	1.5823097 6.353177 -4.7262564 -2.5271165 -6.2982135 -5.1701927 -6.7193375 0.41167223 4.244069 3.96214 6.5204916 -6.1499023 -3.7982552 12.2117195 0.350621 -0.5952143 10.231835 0.036979415 -10.022497 5.28781 -3.9166348 -9.058473 -10.4501505 0.41376865 -5.8364406 -2.3706155 -1.0117059 11.203371 0.46259773 -5.8100758 2.9394627 -3.9451683 0.8339647 7.0775857 8.544544 1.0602927 1.5037204 3.7004888 -5.2938304 -2.4020636 -4.8631654 3.6030214 8.868752 -3.932588 -1.632133 -4.294279 3.5964017 -4.534938 -1.3632221 1.6947854 7.6531777 -4.2867937 4.916284 0.45257875 -0.64891934 7.326523 -3.9705966 1.9193175 -3.5642676 -1.2389054 6.343423 -4.4250007 -4.3100066 12.077878 -3.4987366 -1.3110373 5.429508 6.402825 -0.10031055 1.9449221 -4.438695 -0.3452764 -3.8907182 -0.9583766 3.6438696 -3.0771344 -1.723628 11.644196 7.1870656 7.9441648 -2.5825312 -2.1015549 2.382022 8.247826 1.0733628 -7.35944 4.4658165 -4.4935856 14.293886 -7.5572762 -0.39364752 -1.6194812 -3.0039825 -0.57532454 -7.616002 7.1587477 -0.42481014 3.449478 -4.1668267 -0.34669182 2.0682046 -9.290175 -9.614351 -0.28101188 7.63889 4.0877542 -2.0197694 -4.684841 -5.4372478 6.012771 -4.7189226 0.44116056 1.2115109 -2.9726787 10.089551 -3.8598382 -1.6644915 -0.743518 6.0259767 6.6267014 0.74041045 0.43473098 -4.6333814 1.5798861 6.128818 -10.249676 9.742519 5.1667643 -2.1364918 7.31736 3.4449136 1.0629804 -11.661174 4.608359 14.32427 4.200943 5.8734145 2.95335 6.6851807 7.993616 -0.8480503 -0.7910923 -1.2566296 2.8298843 3.021659 -5.448753 -6.9275665 6.227455 -5.678611 -3.349382 0.16500323 -2.3974733 -10.633904 3.1485796 0.75642467 -2.4313784 6.0384974 2.8257546 1.8020993 -5.1226482 -3.9719014 1.4725116 -6.935447 -3.1503358 -3.7187185 -4.6332498 14.998026 3.9940085 -8.838779 -6.221686 -0.5642458 4.6403594 5.825673 -1.1154375 -3.903316 -3.1054144 0.7332859 5.34808 -2.293465 4.4368925 -2.2847452 2.451097 -9.52481 -2.721441 3.1941917 -1.3840001 -5.3442397 6.6921353 1.510253 1.1046093 6.854838 3.0524917 2.3910317 -2.214727 2.010984 -0.44498459 6.7423654 -2.4570186 1.0735213 4.901297 3.5736907 -2.9659572 1.4113954 8.307925 4.3483005 5.1200128 4.358074 -3.7935827 4.1695194 4.870253 3.0899842 -0.72775716 -0.779471 -3.7644835 2.4647415 2.213218 1.3737489 -1.3734493 -4.7532587 2.595468 5.054243 -8.949742 -2.6299422 -1.9948809 -3.0626416 -6.432157 -0.11069848 -3.1936796 1.2615477 0.6830167 2.3390381 1.4481813 6.2596903 -1.5945576 2.455536 2.0119116 -0.8775593 0.84358186 -2.46088 -6.2719703 -4.4798675 -6.6219854 -9.203146 2.9829347 -2.7069411 -4.5362396 1.850988 4.120333 -6.4824667 -7.776783 6.81509 4.1237707 1.6188167 3.098135 -2.7148604 3.5099425 4.988294 -2.622601 2.170013 -1.4723214 -5.2989326 -1.8699119 -5.715508 1.5000942 -5.6508555 -3.3826528 0.7516861 -0.10028532 3.6955686 0.49810457 3.7666354 -5.028079 -2.4693608 8.5352335 8.653474 -3.6180096 -0.23658055 3.918057 -5.815686 -4.5911727 -14.38643 -2.1608238 -4.7722235 7.494102 3.109063 -5.6287622 -8.792256 0.4605369 6.9541883 3.2015662 2.534567 -1.8877573 13.588126 -1.9004651 -0.939096 -12.372621 2.9340312 -1.7936631 -0.09453677 7.2022386	Desacetyldoronine is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a diol, an enone, an organic heterobicyclic compound, a tertiary amino compound, an organochlorine compound, a pyrrolizine alkaloid and a macrocyclic lactone.
25202714	0.30360034 1.9963902 1.2061275 -2.0989463 -2.586124 -4.455974 -0.31434336 0.6300086 -0.811818 1.6540135 1.94244 -1.9877267 0.7975358 -1.4345725 -0.8120071 -1.7344849 1.1404569 0.30757558 -3.0648654 2.1703641 -1.1293741 -3.415819 -0.5039411 -3.028445 -1.5965893 0.07655758 1.4087963 2.6862154 -1.3110563 -3.0839205 -1.5804743 -2.7170024 0.098496124 2.2356825 1.3866159 2.4874284 -1.1066096 3.2590199 1.3987576 4.8089337 -1.72764 1.2227584 0.18799014 -0.53145933 -1.7068657 0.17113031 0.021580363 0.00913085 -1.3904074 1.4244481 4.1212173 0.27209464 1.2634783 2.5132456 2.443685 0.69255793 0.8968542 -1.5065916 -0.639374 -0.54656935 0.089330554 -1.512095 -0.5613529 1.326759 -1.9941177 1.2278633 1.7094417 0.77569413 2.2155497 0.46331996 1.8644891 2.3646998 -3.3006563 -0.0780102 -1.4968871 -1.9592013 -4.0326037 0.50710076 0.21612838 2.22346 -2.5647745 -3.789573 -1.6115654 1.4318357 2.7112243 -1.2799606 -1.7488027 1.5156872 0.87855077 -0.072542734 -0.40961874 1.2933251 1.075937 3.0789304 -0.8624172 0.9306004 2.290892 -1.6852028 -0.70080996 -1.4380687 1.7435929 -1.6076473 -2.2421227 -2.433344 -2.2653432 -0.7134346 -1.2127692 -3.024747 0.3304224 3.3179646 -0.45739847 -1.2143669 -3.311171 0.61844635 1.5330851 0.91210485 1.560268 1.1473645 0.68223 0.65924335 2.058424 -1.5001382 -0.9298439 -1.6785945 0.65986526 -3.2885904 3.8369067 2.7490835 0.24287722 1.7856634 2.643493 -0.3306228 -3.5240123 3.1932428 2.4791412 1.2990916 0.2525178 0.7970332 5.3667636 1.5707678 -0.54602295 -0.63612926 -2.1928518 1.9707701 4.258597 -4.5499616 -0.7081474 2.1611006 0.1585951 1.0304955 0.41284865 0.48026198 -2.5695245 -0.4867612 0.4174581 1.4797035 3.684599 1.4059988 3.6412642 -1.1891898 -5.5539927 1.0628574 -0.42542198 -2.4703553 0.81957644 -3.4725509 4.386419 3.2496536 -3.9674513 1.3095837 0.87743723 2.523221 1.3252277 1.1841062 0.7230973 -0.39596727 3.691232 3.9307706 -0.6260402 -3.2947254 2.9061277 -0.84743285 -2.705754 0.8255008 0.6748193 -0.62966007 -4.006422 1.5877118 0.987893 1.2739725 2.4389822 3.0724955 2.3587227 -0.792809 -2.0955455 0.24268545 3.5540042 1.2885755 0.50748616 -0.6602653 -4.3481045 -0.3957575 0.9190058 3.0439253 -0.7375095 -1.0008022 2.4266212 1.6122465 1.8945228 2.94381 -0.20855309 -0.24310668 0.6630226 -1.3747144 2.654843 -0.04004653 -3.2304296 -1.6984766 2.5387654 0.8933678 0.802128 2.7661593 -2.8623393 2.4034336 -4.2466836 0.73109466 0.31484056 2.0801673 -2.223409 0.036533616 1.8347878 2.3906212 -2.8338332 -2.0986614 0.9589998 0.66830766 2.324322 -1.6054907 -2.234833 -0.6207841 1.6795388 0.9364267 -1.0790497 -0.63291246 0.31266582 -2.8118675 0.31457177 0.90526855 -1.7557437 -0.19485548 2.7994506 1.0014694 -1.2973635 -0.40305948 -0.19092362 0.34975675 1.8524373 -1.4777988 0.6838325 -1.7979549 0.46695444 -3.9356904 -0.01664666 -1.1515138 -0.1434763 0.62656486 -0.13103306 0.5919913 1.3828577 -1.9333569 -1.2530173 0.5934328 3.229503 3.7675223 1.6580489 -0.13221143 -0.23059165 -1.5784199 -0.9492982 -0.37042108 -3.147823 0.8534493 -1.0688988 -0.8649321 1.3328496 -0.24046022 2.267775 -0.5243696 0.94531524 -0.91288173 5.3667965 -0.09520143 2.2249243 -1.6667955 0.20714867 -2.4727154 0.6099522 -0.66455775 2.8119843 2.8317065	Oxaloacetate 4-methyl ester is conjugate base of oxaloacetic acid 4-methyl ester; major species at pH 7.3. It is a conjugate base of an oxaloacetic acid 4-methyl ester.
91828294	9.18596 22.177813 7.2371387 -9.977461 6.6212378 -25.578157 -5.9301934 17.299707 1.6854031 15.639263 20.144075 -16.649797 -1.2172096 6.8605785 5.6516604 -11.902702 5.0025992 1.6622882 -35.07905 12.054537 -23.42124 -19.740871 -17.265215 -20.884716 -18.518208 10.172786 5.101784 21.091827 -10.603655 -17.403194 -0.6736833 -5.281262 0.06645483 17.346844 22.711714 11.134544 2.5464926 23.574064 -1.5771474 8.178597 -14.066126 -4.2781453 -4.3646383 -8.43502 -21.010807 1.8539181 7.641325 0.85726523 -4.343068 10.185706 25.360865 1.5585539 16.402346 12.159405 19.798819 -8.67479 3.877855 -1.7064614 -9.001095 -13.881529 5.7969055 -16.920328 9.6788225 18.10957 -0.093738034 -0.69462025 8.559549 0.5067996 6.6043196 -0.47306982 1.29393 6.629408 -21.3806 9.162369 -2.9056478 3.7889884 -18.786818 10.352323 7.4764123 6.5698776 -11.415745 -10.911966 -0.34114996 11.008746 3.7750819 -3.761189 13.904565 9.240763 21.08047 -10.86484 -2.8612905 1.5290661 8.658109 1.7488331 -8.041582 1.2015698 14.68649 -1.4984326 7.2271194 5.9105625 12.196188 9.839538 -12.931854 -2.5699701 -6.13757 -1.1796579 0.50175256 -0.63378066 9.223411 24.828518 -20.729815 -3.83031 -16.497984 -3.8196712 15.59282 0.5726479 -5.0024853 2.8075964 16.816711 16.3609 24.409258 -1.8073545 -25.663029 -0.6457318 13.923955 -29.57909 31.396988 21.632853 -3.2839928 23.680916 18.189247 -3.238374 -19.171919 19.509577 27.11658 -0.6932746 9.261787 0.44311517 31.60916 14.915236 -3.4744167 -6.3749585 3.9794223 18.672155 31.114372 -28.679295 -5.3791046 30.012604 -25.051413 2.93213 14.878637 0.9235078 -26.429611 2.8509803 -6.8544674 6.0766344 19.161873 24.626848 28.089943 -10.952534 -17.629726 4.750371 -21.199633 -14.12366 13.116673 -11.45612 28.428228 15.14461 -19.657402 2.3821585 7.7916517 16.797617 10.503345 -6.447453 0.39123717 -6.016369 28.991718 12.031546 -3.4155903 -11.386002 2.0506935 0.48652914 -9.634914 -2.9701815 14.653207 2.044974 -4.757411 -2.8632257 6.7580485 3.7743945 15.043645 18.955679 1.1496317 -3.3170877 -6.7785187 6.210972 4.0857935 -1.0622089 -0.7065829 -0.88401383 -10.491232 -10.850128 12.300844 17.650011 4.5827775 1.045748 2.9770148 -4.252305 14.349259 12.984347 1.2304956 2.9864066 3.019072 -0.27629304 -0.7562814 9.574066 -5.9793806 5.1782055 16.369963 -2.650635 -4.027573 -4.3503075 -10.281706 9.309632 -24.752554 -9.124987 -7.076566 -0.12723047 -1.9153558 1.4329487 -0.3536956 14.160203 -6.6024675 -9.139287 3.7125213 1.1705542 23.218714 -5.6114187 -4.6611986 -6.0526094 6.9303026 -1.2226441 0.6763076 -9.058102 15.169243 1.3920261 2.6237407 -6.7599177 -5.6542535 3.4758396 17.35959 8.244327 5.584611 1.6418246 -1.9822202 5.890833 8.963768 -21.30226 -8.253585 -5.76306 1.0058194 -10.635045 -3.2494235 -6.0693626 9.199318 -2.8160565 7.2389245 0.9439873 14.125112 -7.6840568 -1.933258 4.615091 13.346668 0.33421695 22.764452 10.203435 -1.9568807 -14.536389 4.372378 1.0353208 -0.60422194 -5.923182 -10.60232 0.7435643 17.939875 -5.722966 0.22613603 -8.68499 10.707121 -2.1738927 19.669674 1.8867381 17.452742 -7.8801694 5.632083 -19.772253 -1.8289523 9.819127 7.0558987 9.552708	(3S,5Z)-3-hydroxytetradec-5-enoyl-CoA(4-) is an (S)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3S,5Z)-3-hydroxytetradec-5-enoyl-CoA; major species at pH 7.3. It is a (S)-3-hydroxyacyl-CoA(4-), a long-chain fatty acyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S,5Z)-3-hydroxytetradec-5-enoyl-CoA.
440732	-1.2041277 2.6460843 -0.79144263 -3.9890559 1.7200624 -5.572564 -1.8848671 3.733671 -3.2290604 1.7609367 2.3115213 -4.177715 1.9318902 0.9000006 1.8283064 -2.4426916 1.5958548 0.6661675 -5.5729995 3.1270561 -3.9573987 -4.463624 -0.74832547 -6.8980613 1.2053195 1.2358587 2.00293 3.6979704 -2.8695998 -4.112229 -1.4899964 -2.3228817 2.1957254 3.064962 -0.3687928 4.109578 1.1623167 3.8945856 0.30243307 3.885264 -3.2327583 0.75112784 1.6839148 -1.94614 -3.8461633 -0.9207004 3.331187 -0.74208385 -1.4151752 3.9687934 4.0583053 1.9833107 2.3870602 3.5018961 0.23732981 -0.40842995 -0.64761746 -2.3412368 -1.1900452 -0.97847486 -0.9492594 -1.3980265 1.1441988 1.283459 -1.4927984 1.1553974 0.5208468 0.050235912 -0.332942 2.0210764 1.3335967 2.1991928 -1.877892 1.6721702 -1.6547619 -2.1309786 -3.1331558 1.9999132 2.4536278 3.3598223 -0.60481596 -4.3906446 -0.7395346 1.0984528 1.1586797 -1.7025658 -0.38550496 0.84831893 3.7930386 -1.6373125 -0.38383403 -1.89149 0.040096924 2.510324 0.9104106 0.28781253 0.73581266 -1.0548677 -4.230612 -0.3937052 0.18262936 -1.3707414 -4.540645 -2.6875634 1.9836184 0.037777983 -1.4500984 -2.4899902 0.6829282 2.106964 -3.3087368 -2.0651624 -3.592619 -1.0909449 2.8713255 -2.6598709 3.3117008 1.2488319 -0.3157611 4.1023912 1.4069202 -0.4789114 -3.5146022 -1.5324005 3.9315736 -4.156373 3.165746 5.3025866 -0.12739143 1.8324784 4.290909 0.9666916 -3.793437 1.699146 4.220548 1.051067 -1.4988636 -1.6774242 6.2139673 1.745424 -0.9959465 -0.6564023 0.35632533 4.012508 6.8593307 -6.3656783 -1.1417549 2.1899164 -4.473252 1.5700359 5.408342 -3.0059211 -5.903147 1.0798408 -1.9969862 0.7690761 4.7964635 2.0514598 2.971716 -3.9592133 -4.706576 -0.40023863 -2.2233052 -2.89748 3.2432542 -3.3036776 7.772169 2.5368109 -3.2448268 -1.2910328 -0.50905454 0.8502419 4.590045 0.43123323 1.3539104 -1.7183572 5.169576 1.9877017 -5.055129 -1.8943819 5.864764 -1.4489282 -4.7844505 0.8446064 4.018235 1.5004348 -3.7826986 0.6208999 -0.7901538 2.0337453 5.8803096 0.80817974 0.5242081 -1.6212125 -3.6887076 0.09667904 3.0907757 1.7831268 0.43232125 -1.8767704 -2.6973987 -5.0218325 1.2473297 2.8048217 -1.2047124 -1.0699707 1.4352944 0.5320643 3.685223 2.9857867 0.12146279 3.1941137 1.3993335 -1.0748862 3.713633 0.8900832 -4.964889 -0.5023822 1.3977569 -1.8265686 0.7156392 -1.127458 -4.699376 1.0483226 -5.2474585 1.0735183 2.458758 1.4978492 -2.6558127 -1.0476393 0.8490969 3.9458194 -2.136403 -2.406313 -0.9670942 0.92179096 0.4753971 0.48123294 -0.39041996 -0.33627784 1.5322264 -1.2607008 -1.7722679 0.4868548 0.8948451 -3.398373 1.1289415 -0.6335205 -3.1409876 1.5315695 4.0999713 3.4123478 -0.4382924 0.14138344 -3.0530093 -0.89774215 4.287082 -2.7400253 -0.30795544 -4.133182 0.26124924 -4.7110634 -2.6524897 1.2992857 -3.4120555 -0.6245562 0.4456285 1.020617 2.0566165 0.42306033 -0.49122182 0.6036657 2.0264623 5.733482 5.6815815 -2.1767204 -0.33288196 1.8209422 -1.1080928 -0.21746653 -4.8171115 -2.6314027 -0.92376924 2.4338744 3.5834844 -1.9351741 2.6615736 0.4156935 4.5976806 -1.1054046 5.2859726 -1.4243968 4.5243845 -0.9610524 -0.12434513 -4.490672 2.3587463 -0.41182998 3.2248151 3.2243252	4-hydroxyphenylacetylglycine is phenylacetylglycine hydroxylated at the phenyl C-4 position. It has a role as a mouse metabolite. It is a monocarboxylic acid amide, a monocarboxylic acid and a N-acylglycine. It derives from a phenylacetylglycine.
440851	-0.34082055 3.6671891 -1.8029714 -1.8333623 -1.4114865 -4.601118 -1.0500609 1.8908578 -2.5292144 1.0214746 2.2942295 -4.4970946 0.032912616 1.041894 -1.0565224 -1.3201953 0.19479847 -0.21038733 -6.5866866 2.5904593 -3.3371024 -3.3231342 -1.3031509 -2.5482352 -2.5985103 0.90236926 1.3881387 2.068998 -1.9493932 -2.7641602 0.053764254 -1.6372192 0.1949197 2.5964549 3.3131194 3.1373267 -0.16862726 1.718111 -0.4810639 3.072559 -0.8703705 -0.7307135 -1.037693 0.003962472 -3.9011483 1.1719363 0.109426156 0.66218406 -1.9772843 2.4418175 2.8887472 1.383776 0.59520096 1.1848167 1.3604729 0.78793657 -0.09409289 0.7812024 -0.52685034 -1.700497 0.009227887 -3.1525717 2.954815 3.7247448 -2.7408192 2.1425958 2.6019325 1.8220584 0.05353827 -0.46225652 1.8394074 2.5036776 -2.4372768 0.010113811 -1.630037 0.14113465 -1.8313401 1.3055347 0.86665297 3.6673002 -3.6252062 -1.5720191 0.36762774 2.2781074 1.3930027 -3.0525413 -0.49020526 1.2481992 2.8375242 -0.16812158 -0.6031147 -0.46014184 -0.058431596 1.2753055 -0.56020314 2.014481 0.057015598 -0.83319485 -2.262971 0.5022077 2.1280951 0.39420632 -2.2383585 -2.5941148 -0.3848227 -0.9790654 -1.9018906 1.8664119 -0.25630283 -0.10146129 -2.151632 -2.0694184 -2.7577465 -0.112144575 0.28884408 -0.57758987 0.097782284 2.5403879 1.7504781 2.871841 0.8355584 0.8514673 -3.001534 -0.45590353 0.64103156 -2.4456515 3.8093882 4.150961 -2.0699248 -0.90449566 3.8754942 0.842712 -1.8146677 1.1836184 3.1666172 -1.6365712 -0.6390626 -0.38575137 4.9536657 -0.33962685 -0.16397168 0.0073988736 0.24510184 2.9758534 4.4673867 -4.224584 -1.5520467 2.5271475 -1.5597745 -0.07850465 1.0447667 -0.96543026 -3.9318495 1.3680471 0.74111164 1.0757016 2.8789878 2.3476326 2.2999103 -0.753726 -2.8430903 1.7343024 -0.0075322688 -2.2698123 1.3103348 -2.020271 4.609491 1.3708266 -0.46228725 -0.35986418 -1.3882651 3.2419071 1.2503747 -0.6760768 -1.0207139 0.04109393 5.734536 2.4467602 -3.073135 -4.903219 1.5121382 -1.2719959 -4.2507668 0.017448142 2.9449413 1.7712885 -1.4704973 -1.278696 3.1821387 1.8457512 2.9176056 3.4214509 1.9195198 -2.3600614 -0.34354386 1.7808322 1.4439926 0.945854 0.93451333 -1.0182079 -1.9856565 -0.48050886 0.60721385 0.7125398 1.3826509 0.041829806 1.1719855 -0.30288047 3.3640103 0.9552202 1.5703989 0.73211646 0.6003561 -0.4849885 0.722831 -0.0081409365 -0.93580335 -1.022969 2.1407466 -1.0719755 -1.521811 1.4774588 -1.4394575 2.3192403 -4.3599944 0.53484803 -3.2028606 1.0127909 -2.7713683 3.2404146 -0.051357925 2.1648452 -1.1707587 -0.83819944 1.9806758 -0.5495018 1.4392095 -0.8588376 -1.8601782 -2.3123412 -0.70947564 -0.12011047 0.7000222 -1.0325563 1.7578883 -0.63519275 -2.2413168 -0.84693146 -2.0907676 1.4665904 2.7714424 1.4996521 -0.42651838 2.4068723 -0.9783177 -0.9580287 2.8873487 -2.1515203 0.30161494 1.266649 0.588971 -2.6403005 -0.36635324 -1.1960019 0.64210033 0.96537185 3.7213726 0.50849175 2.853007 -1.0714264 -0.74573165 -0.31818086 -0.53062415 0.69349957 2.7311141 1.410589 -0.15285875 -0.043964684 0.42728984 -1.1478914 -3.5261273 -0.047741853 -0.19288066 1.7936573 3.7892003 -1.0715603 -0.12524131 0.77904713 2.5496056 0.7734126 3.4228222 -1.3851411 2.792629 -2.400076 -1.4511123 -1.9642851 -0.3142714 0.39130244 2.239637 0.8000586	L-4-hydroxyglutamic semialdehyde is a glutamic semialdehyde that is L-glutamic 5-semialdehyde substituted by a hydroxy group at position 4. It has a role as a Saccharomyces cerevisiae metabolite, a mouse metabolite and a human metabolite. It derives from a L-glutamic 5-semialdehyde. It is a tautomer of a L-4-hydroxyglutamate semialdehyde zwitterion.
10385446	-2.6332662 4.683397 -1.6505063 -2.3513644 -1.3377624 -11.536438 -6.5119925 0.13050227 -2.1639485 3.2466335 10.675152 -10.032854 2.3736873 10.50625 7.3208313 0.14237839 5.5618706 0.33125272 -13.221096 8.422179 -3.390236 -5.272889 0.8901366 -9.173716 -2.2689524 1.0380929 1.478531 12.931269 -3.1102853 -3.187397 2.0774355 -2.6324503 5.302614 7.231447 3.584089 4.9395185 2.0069866 3.747651 1.8513218 -0.0062466785 -3.0654027 4.6816587 -0.6733356 -7.1984105 3.0690043 -6.5774655 6.5699816 -6.261921 1.5456688 5.2724113 7.477537 -1.5815414 3.1401043 4.332142 1.2899727 2.671073 -6.77477 -0.6885176 -2.2883687 -2.7627206 -3.0180194 -1.9389933 -3.9350584 6.143769 -1.2548559 -2.521728 3.0094204 2.666708 2.6570563 1.274653 4.0215235 1.2105033 -3.2766268 1.0542123 -2.5218227 -5.302066 -11.530307 12.067039 9.235856 9.124784 -0.07071123 -5.630925 -0.6780136 1.2354482 2.6213872 -4.186031 -6.5610495 -4.106974 11.128548 -3.278587 -2.0817685 -5.6449428 1.2916111 2.0682707 1.2363901 0.6960333 2.9522583 -0.21986152 -4.505051 -1.2425035 2.1611726 -8.978593 -8.350466 -2.3824625 3.7055807 3.6993968 -1.7681412 -8.057363 3.4899974 1.4130843 -3.5217981 -2.1014688 -5.8132505 -3.725121 8.405714 -4.6979036 0.9931679 2.852963 2.6928594 6.7897015 5.986658 -0.61386824 -2.6546252 -2.448838 9.424466 -11.087908 9.331754 6.8625774 -7.1721196 3.1289678 2.0670319 0.78716254 -10.955613 2.3051867 11.557422 6.176907 -1.0144525 -3.3368773 7.141222 9.010327 -3.5566099 -0.6895832 -1.2596312 4.0224047 11.177122 -12.015599 -3.865443 2.1854732 -6.339625 2.5178266 6.55033 -3.1660082 -13.945007 3.7463598 -0.59154963 4.042217 7.709876 0.8072628 4.1367755 -8.8117075 -8.624065 0.9742032 -0.64713746 -3.191377 8.696394 -3.2126868 12.752452 9.012396 -5.8881297 -4.955519 0.42219698 4.310254 6.750319 -0.6259352 1.4294679 -1.9703164 6.2229934 4.612031 -5.486126 1.5424182 4.607716 -2.416216 -11.30776 -4.5513964 4.6741805 -2.2250261 -7.645167 0.6089329 0.27359495 1.5535938 4.766111 -0.97275364 3.7450767 0.38575107 -4.195548 1.2777368 7.62479 -3.6735005 1.6220596 -0.057787128 2.4168582 -5.017549 3.3175209 5.7835994 -0.2369574 -1.1549768 -0.58937865 -2.6715102 6.1883903 3.0167062 -2.263887 5.4207864 1.8836744 -4.6170692 6.251151 1.5617683 -1.5288488 1.2875531 1.6104894 -3.0518777 4.451428 -6.5307565 -8.905627 1.5884914 -6.994851 -2.090162 3.9445927 0.49143088 0.3016767 -2.0972805 5.7527437 11.166395 0.96312505 -2.8465493 -3.142783 -0.13465852 -2.5687568 0.15394604 -3.7404602 -3.5672822 -0.85653454 -5.5524364 -4.4906664 0.3420382 1.1204485 -1.8577999 1.6645062 -0.47972912 -4.4590173 0.32352057 3.040299 7.533703 2.7165923 1.7523863 -3.1639996 -0.6700882 4.3682036 -6.928906 0.041420653 -4.9703074 -2.0544448 -7.3386126 -5.311314 2.043481 -8.5377445 0.9770594 1.2487339 0.83147633 1.0345064 3.2682035 1.5932701 -4.876606 2.4109397 9.733111 8.026345 -1.718528 3.6709938 6.131015 2.1419125 -0.08898398 -13.080359 -3.6081798 -4.9909153 7.162202 6.510572 -5.3498583 3.6798658 -0.9908062 7.5576305 1.4386692 1.9694256 -0.7889855 8.289895 -2.6700432 1.7906797 -6.136981 1.1470258 -3.8608637 4.053041 7.4839215	(+)-DCA-CC is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is a member of 1-benzofurans, a dicarboxylic acid, a lignan, an olefinic compound and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (+)-DCA-CC(2-). It is an enantiomer of a (-)-DCA-CC.
53239740	0.5652241 23.271158 4.4614134 -40.38027 2.4221027 -45.325344 -6.731468 21.012785 -12.081636 7.5275025 15.832894 -31.575602 -2.8078313 -13.077455 -7.2110896 -21.312681 5.6592073 -5.223399 -39.28078 24.41626 -35.200653 -31.101463 -23.120617 -37.667004 -17.181423 16.29866 26.639366 23.952427 -18.101957 -33.926994 3.0970383 -16.35016 4.16721 35.356472 20.97053 20.094227 -4.121771 28.92592 1.4413681 39.84638 -20.983734 -3.197394 -2.6393898 -1.8946373 -43.294655 -2.9460392 1.6059027 13.139341 -12.779202 37.388683 27.41403 10.740079 9.032301 19.292395 27.550072 -4.48869 20.592642 10.844854 -5.074616 -12.783586 1.3659053 -18.231403 29.47124 18.968191 -23.665731 16.075068 21.006506 12.14148 3.2115564 2.841171 4.184617 26.889698 -34.140755 6.315064 -16.580212 -6.4921675 -26.73011 5.8202686 8.044952 29.987432 -40.894234 -28.763826 -16.532776 28.954079 26.580221 -20.41316 5.4526978 20.64551 34.804398 -5.1973166 -3.95922 1.9251876 -6.5872755 25.299246 -4.3529587 3.8389964 6.427762 -5.853183 -17.592766 10.891415 14.681005 7.1907363 -29.145489 -17.53414 5.9937444 -10.07621 -16.813448 -5.4504824 -3.7102284 34.68853 -32.355507 -13.047632 -21.010168 8.034964 19.240032 -19.955154 5.0594683 23.094252 12.574828 31.54387 19.555756 -1.349826 -26.489466 -5.32323 22.433712 -43.58034 51.32121 46.071198 -10.049876 21.880064 43.934822 5.939895 -32.93542 38.849884 39.313816 -8.3931265 -6.7981606 -3.9811234 61.140026 8.628537 -8.5694 -15.138472 13.502358 31.872305 45.61842 -48.275845 -13.713016 34.967247 -37.455074 2.0534225 18.619448 -1.1554861 -21.29499 12.850461 -7.045927 1.0472274 42.147728 23.400011 41.681927 -19.721912 -54.29046 -0.7594175 -26.282682 -29.069317 12.101905 -32.872875 60.404053 20.491873 -28.062132 1.4979813 -10.139036 22.702003 16.842802 2.8177936 -2.1086004 -17.012474 50.345833 47.681152 -48.484287 -48.987576 25.202585 -4.733422 -25.541424 19.531683 28.215368 14.445643 -7.3900814 1.571983 15.181142 27.314402 38.57082 29.96032 9.498149 -18.208769 -16.355576 7.514838 15.47262 17.438498 9.878938 -5.3468714 -19.626713 -18.718483 13.496625 30.43911 -2.7980328 -10.162714 19.651957 18.463257 17.093237 26.917463 8.143855 1.9617586 0.40345597 -11.714714 11.674974 19.38003 -35.204784 -7.2677794 15.706415 0.6692385 7.354921 13.080932 -23.8768 15.30178 -39.412018 -2.1358838 -12.702571 12.949623 -28.314405 21.063675 -2.4596174 7.0746512 -34.263973 -14.800492 11.635973 16.024885 28.159723 1.8993475 -9.759674 3.0164447 14.715338 -0.13544396 -9.244028 -4.5184484 13.57996 -17.504341 0.25554657 -5.9989414 -23.333082 11.551746 40.65939 16.640646 -2.541686 16.907581 -13.232859 6.212849 36.404194 -23.623568 6.064054 -10.032796 3.3377013 -31.37398 -6.9658136 1.6606674 5.17071 -0.22142644 14.847685 18.161396 34.26166 -16.356646 -11.730019 3.7038207 14.981057 21.325699 42.02828 -2.4063683 -10.965504 -4.0284214 -10.971433 -2.2435029 -26.277002 -1.7219543 -0.37017518 8.516711 33.79926 -7.824365 -1.781706 2.291085 25.027626 -9.758166 46.12855 -12.533971 37.090183 -13.174114 -5.671205 -43.023743 7.9212494 -1.5941864 23.556757 20.444946	Gly-Cpa-Ala-Gly-Phe(3-Me)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
123173	1.4607857 1.4417219 -0.3221879 0.20690784 -0.0423057 -0.6366906 -2.1229913 0.18274944 -0.69338214 1.9493215 0.42955264 0.075535774 0.34422344 0.84008557 1.138642 0.43271396 0.6191703 0.46562758 0.37746215 0.9321321 -1.132466 -1.0317016 -1.1288784 -0.7008714 -0.27242208 0.76103854 0.24707738 0.6960473 -0.18127018 -0.5933076 0.19889647 -0.19359979 0.16679138 0.94020903 0.65694225 -0.49077457 0.6090137 0.60951567 -0.6164285 -0.21209332 -0.5376009 0.6259222 2.4102097 -0.14301375 0.49707907 -0.67924577 0.49949205 -0.7748941 -1.0897233 -0.09541667 1.7788566 -0.87278634 0.9389067 -0.88582623 -0.15622568 0.62397087 0.04270774 -0.06382815 -0.5194619 0.110341534 1.3012042 -0.69892687 -0.6898438 1.048022 -0.015123181 -0.22110198 -0.7861411 0.8564482 -0.5917108 -0.03600885 -0.76279074 0.89197135 -0.5825248 -0.50969267 0.51468337 -0.36934134 0.5813881 0.60998386 0.5557342 0.25670797 0.23474908 -0.25827375 0.8386366 0.70267797 0.31256938 -1.3746934 0.523936 -1.1480374 1.3929694 -0.66095334 0.76153505 -0.42868072 -0.21390365 0.60933506 -0.6389212 0.53887844 -0.8036641 -0.18151148 -1.5597011 -0.36471045 -0.23048192 -0.7513774 -0.6360627 0.29040313 1.595386 -0.27894482 0.066761196 -1.208775 -0.7286391 0.41804266 -0.15289792 -0.4398516 -0.31384683 0.047247052 1.485776 -0.5025063 0.6197451 0.15367307 0.8634225 0.32580248 0.16278398 -0.3859473 -0.48192996 0.038277842 1.3227103 -0.98709774 1.5002954 0.110540584 0.13003337 1.0620978 0.7659759 1.0582795 -1.1349211 0.10323085 1.3211918 0.4975238 0.164269 0.2864592 -0.18631898 0.7649782 0.77223986 0.18241878 0.54108053 0.4080092 0.19951572 -0.43673825 0.014820002 0.22476614 -0.30678162 0.56546175 0.2893472 -0.8614689 -0.76951766 0.10251887 -0.41539335 -0.19417483 0.44474435 0.41554537 0.19347017 -0.79518825 0.025064074 -0.36883414 -0.6174617 -0.23808637 0.30455416 -0.21824566 0.63033426 0.39243078 -1.1907256 -0.7611748 -0.60467726 0.22958747 0.64869595 0.039357156 0.4926495 -0.24631706 -0.7026023 0.10891923 -0.21252875 0.7250734 0.12601952 0.5424176 -0.83784616 -0.7853365 0.9578412 -0.8819846 -1.1747732 0.45645183 -0.4859415 0.068475455 1.2393823 0.17379038 -0.3812281 -0.1635504 -0.6970872 -0.2300112 0.6399999 -0.14826512 0.005738523 0.5245539 0.98436654 -1.3259767 0.42464495 0.7769587 0.2522749 0.54595053 0.5922034 -0.5021896 0.82261765 0.97688264 0.15498541 0.5923209 0.75225866 0.2783022 0.20110598 0.23669596 -0.6601673 -0.34019023 -0.15584181 -1.7415252 1.3638266 -1.424534 -0.032004908 -1.1525271 -0.29666874 -0.84647894 -0.2927968 -0.17675829 0.10904501 -0.00093331933 0.14520071 0.91514087 0.6600338 -0.9762007 0.47009903 0.52896005 -0.47797948 0.027500436 0.2597023 -0.84212804 -0.24708262 -1.0690265 -0.6658192 -0.00768701 -1.2143363 -0.593136 -0.22183187 -0.07979211 -0.98246455 -0.9926083 0.40557262 0.79020023 0.7845791 0.7109739 0.6372805 0.77405024 1.1622388 -0.9081725 -0.012078181 -0.5392109 -1.5441463 0.29641652 -1.8609778 -0.26988295 -1.267308 -1.0045105 0.06472981 -0.64927924 0.35475117 0.71493256 0.4396157 0.4191935 -0.8523892 0.4698367 0.47257167 -1.387157 0.4415919 0.5035102 -0.47366905 -0.09056528 -0.38043547 -0.35551864 -0.4194378 0.7740173 0.54841614 -0.6210847 -0.40701464 0.15170687 -0.5473664 0.2538078 -0.36879528 0.2324758 1.020809 0.10587477 -0.39336336 -1.3966221 0.8887869 -0.8265787 -0.81543165 0.71908325	Cyclopropene is a cycloalkene that consists of cyclopropane having a double bond in the ring. The parent of the class of cyclopropenes. It is a cycloalkene and a member of cyclopropenes.
65097	-0.22989428 2.4886823 -0.6420104 -1.6211932 -1.673043 -3.9519644 -1.4931471 0.85304 -1.7718441 0.41546297 2.0329366 -4.573185 0.18778113 0.077161506 -1.1306801 -0.76256824 -0.9466288 -1.0392203 -4.9406047 2.1510694 -2.9983695 -3.1189818 -0.3493793 -2.7176619 -1.2810488 1.0170646 0.25656176 1.3686625 -1.34111 -3.1996748 0.50914526 -2.0250778 -0.33766776 2.953539 2.3485749 1.7784023 -1.6303737 2.2770798 -0.24440347 2.699312 -1.942741 0.002028618 -0.8685137 -1.1744788 -2.8491971 0.46145898 -0.5280284 1.3549882 -1.1620514 2.9166648 2.3734255 1.0377872 -0.0242327 1.8369355 1.2255273 0.440521 1.2495357 0.8211304 -0.8331352 -1.9404365 -0.6548754 -3.4564066 2.6859663 4.2504773 -1.6510583 1.1970174 2.521691 1.2279115 -1.0578729 0.9739574 0.6512955 2.118781 -2.7533174 -0.6292064 -1.393018 -0.29864162 -1.2921286 1.2495645 0.28538173 2.0882335 -2.2759082 -1.1125557 -0.2825423 2.673103 1.6928144 -2.7853162 0.2815775 1.2451382 3.1935863 0.08444421 -0.25236487 -1.0569053 -0.7177644 1.3105726 0.2691603 2.740843 0.19623445 0.5048612 -1.7366343 -0.007251151 1.9439912 0.06064836 -1.7369853 -1.717186 -0.08915527 -1.498704 -1.3394884 1.7443666 -1.3588114 0.5555775 -0.65642035 -2.430802 -2.6555583 -0.5032508 1.1058787 -0.58055985 0.4475541 2.3918831 1.8542808 2.3868566 0.7570212 0.6075162 -2.9774122 -0.015079349 0.5785144 -1.0771016 3.1281629 3.7638102 -1.0513213 -0.2421654 3.2750313 1.1159748 -2.595124 1.9853754 3.2820518 -0.8144884 -0.7930384 0.34071052 5.2672057 -0.36485326 -0.9931245 -0.40650338 -0.61588156 1.4880096 4.111607 -4.169766 -1.2321436 1.8851676 -0.87104213 0.9067713 -0.050113782 -0.4116984 -4.019947 1.2907172 0.7679784 0.7021233 3.0881908 2.1596868 2.496893 -1.2114298 -2.4291704 -0.044839166 -0.95922047 -2.2426844 0.5529768 -1.5833131 4.7038317 1.4743521 -1.2283276 0.45522532 -0.5911265 3.2732737 1.1817585 0.22543293 -1.4672397 0.018859241 5.278967 3.5656629 -2.6616256 -4.480048 0.55228513 -1.2566378 -3.5513086 0.8387888 2.9946046 0.9357077 -1.0029262 -0.30195063 2.4595475 1.8090094 2.0929039 2.7590368 0.9497864 -1.6821011 0.5110284 0.6907226 1.7647066 1.2048956 0.08788555 -1.1714563 -1.2153034 0.36710772 1.3638556 1.1370361 0.6226582 -0.47082838 0.83938116 0.019599617 1.6882738 1.1052862 1.5875142 -0.29140684 0.35910296 0.73829156 1.2507378 1.5507872 -1.9441226 -0.5178562 2.193734 -0.6653458 -1.0969665 0.32619452 -1.4594539 2.1182287 -4.7729115 0.34595412 -2.53199 1.1524951 -2.473404 2.156218 0.5187327 2.118053 -1.7265557 -0.9419701 1.7594438 -0.0854032 1.7807783 -0.24920568 -1.4299607 -1.2221792 -0.59972334 0.38816237 1.081185 0.051567167 1.5289837 -0.9850124 -1.1327173 -1.1358826 -1.9355514 0.26604435 2.5388598 1.0419518 -0.9955033 1.8671362 -0.5375118 -0.13264148 1.3767744 -1.175192 -0.085385434 0.7734512 0.6867892 -1.633759 -0.44569683 -0.51941717 1.1633561 0.7952208 2.1846268 0.08209036 2.685736 -1.4130297 0.45029074 -0.87966436 -0.48819253 0.21696912 2.7050948 0.9796618 -0.5061333 -1.0348395 0.4121677 -0.68910956 -1.5429599 -0.10550769 0.87691045 1.4014201 3.4760754 -0.46047878 0.21052182 0.4287125 1.8262398 0.07544699 3.7378292 -1.3550742 2.669917 -3.2384143 -1.267406 -3.5770934 -0.8641423 0.24573861 0.9720522 1.7437261	3-hydroxynorvaline is a non-proteinogenic amino-acid derivative that is norvaline (2-aminopentanoic acid) in which a hydrogen at position 3 is replaced by a hydroxy group. It is a non-proteinogenic amino acid derivative and a non-proteinogenic alpha-amino acid. It derives from a 2-aminopentanoic acid.
31374	-1.2668461 0.15728758 -2.0153031 -0.46151745 -0.852572 -0.9055811 0.57260793 0.69107103 -1.7635669 2.143013 1.3843833 -1.1574033 0.21109264 -0.059632808 1.7298144 -0.93720675 0.46292782 -1.4570624 -3.3137443 1.1684932 -0.5431579 -2.0754154 -0.80162245 -1.2221485 -0.3491284 0.2973567 0.25578356 1.238652 1.1408948 -4.042776 1.0253156 0.2857193 -1.686022 2.8000908 2.4610722 0.8819683 -1.3762523 2.6764302 0.64770555 0.0601855 0.079963595 1.1878881 0.11933565 -1.3632395 -0.3502394 0.6985543 0.07036409 -0.8879424 0.547065 1.738347 1.4167413 -1.950158 1.7929416 0.756418 1.7156186 0.533378 0.878562 -0.45756698 -0.7076982 -0.8695715 -1.0958266 0.5257048 1.6660794 3.1964278 -3.0854192 1.3407332 0.8535035 -1.2340041 -0.2600447 -0.31073248 -0.1500877 0.5863003 -3.1097918 0.63566124 -0.81436384 -0.48684958 -0.871215 -0.604462 1.8431714 0.7418043 -1.3212578 0.14925985 -0.79069906 1.2958463 2.2903953 -0.13901356 1.4033078 0.21650116 0.32430848 0.2868368 -0.5668143 1.2617782 -0.7868099 1.0582948 -0.60737664 0.3231778 0.32554847 -0.31535184 2.0219326 -1.2864935 0.38165146 -1.8491783 0.09493666 -0.06352878 -0.65910167 0.8798417 -0.8270371 -1.0694722 -0.8871266 0.6710497 -2.1481264 -0.24222934 -3.0887663 -1.5914537 0.16210593 -0.40970597 0.6299514 2.9964695 -1.2999548 1.3932254 0.91183525 0.31949636 0.8356844 0.49786466 0.57240105 -2.8899977 2.7848763 1.6729076 0.036021397 1.8058685 2.9197867 -0.1849086 -4.123083 2.9785228 0.94499385 0.22339796 0.44167805 -0.31205487 2.8254783 0.56474483 -1.9940703 -0.21290934 -1.2884715 0.21450277 1.1054543 -2.1956048 0.6603663 0.5666542 -1.806405 0.4242401 -0.3835425 -1.1828005 -2.516386 1.8177404 0.6243036 -2.488895 0.7800733 -0.45935297 2.0772028 -1.7204858 -1.9280658 0.25824922 -2.2928972 -0.31605792 -0.20706855 -0.8066971 2.3715034 3.5993397 -1.6688131 1.19202 1.3085996 1.7056931 0.9191714 2.5865462 0.37286723 -1.965946 2.188089 2.8560338 -2.5476542 -1.0311676 0.7461363 -0.040356927 -1.4876335 1.217528 0.45460144 -0.68229824 -2.1492548 2.11687 -1.0644155 -0.2959925 1.6499668 0.9109349 1.2153674 0.20663781 1.2200372 -0.9778804 1.3667854 0.44904575 0.2494598 1.6265858 0.57466507 -0.7124822 0.3872702 0.24722318 -0.39722794 -0.62558424 0.9700467 1.1162179 -0.5106018 0.908665 0.02781792 1.0552973 1.8262141 -0.5008774 2.1896975 1.1825036 -0.49029645 1.2469999 -0.10921677 0.5162324 -0.81687516 0.56480235 -1.2652171 0.89887226 -1.0574173 0.18811384 0.3412957 1.0463841 -1.0862337 0.59621036 0.94362503 1.0752455 -1.7626328 -0.7433351 0.7652304 2.074378 -1.3920586 -1.2888206 -1.0770196 -0.7445288 0.26937154 2.0624945 0.7422376 -0.42551637 -1.9858527 -0.33257452 0.21756782 0.6179345 -1.5829847 0.2042577 1.4389594 -0.6248438 0.2051543 1.810699 -0.15270671 -0.08329189 0.9671945 -0.7078314 0.6249441 -0.27741718 0.4339481 -0.22254097 -0.579533 -0.6426913 -0.3984425 1.66728 1.2316147 0.30686405 1.5853 1.2515666 -1.2505174 -0.9427722 0.9580768 1.667331 1.1939578 -2.3893785 -1.4062089 0.8201226 0.71266294 -1.3196497 -3.2930593 0.23541534 -0.058065448 0.88207364 -0.012686029 -0.65672314 2.012909 -0.17806268 1.0828489 1.0042562 1.8346006 -1.1455429 1.2725714 -0.8866426 -1.1102021 -3.4337785 0.9547144 1.77325 2.2800536 0.15872315	N,N-dimethylacetamide is a member of the class of acetamides that is acetamide in which the hydrogens attached to the N atom have been replaced by two methyl groups respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a member of acetamides and a monocarboxylic acid amide. It derives from an acetamide.
5281620	-4.1062074 4.4429326 -1.4758228 -2.9107795 0.5249121 -15.514588 -2.9188187 2.2038007 6.3134913 1.4765689 7.4984436 -10.37589 -4.3830876 16.826468 10.620695 1.2823956 10.038822 -3.475522 -23.641996 9.289341 -6.4790525 -14.1600065 -2.7341557 -6.818019 -0.67832303 -0.25777024 -0.06231395 11.315361 -1.7925248 -3.6112278 0.37009272 -0.8517404 6.2280397 7.145031 8.763524 4.082344 -1.5269804 5.349566 2.1028442 -2.9539871 -5.0176864 2.069746 -2.809731 -8.093816 2.6261272 -1.8758216 8.464848 -2.5244336 4.1052833 17.1624 8.002339 -0.33059463 6.468296 4.3270607 3.802845 4.260513 -9.961891 -0.20133483 -4.110699 -2.429762 -1.9487063 -6.0001173 -1.6030045 3.0835044 -2.937771 -1.6188804 3.1872494 5.158686 -2.4608889 2.9196043 4.7574863 -2.205468 -4.6895576 2.9407332 -2.8265069 -8.675698 -12.939006 16.450459 9.287284 9.105079 -3.409553 -8.084738 -1.8840363 0.49230945 3.1621137 -1.9168698 1.7545645 -2.6910224 13.363899 -6.1856527 -2.4933763 -8.013059 -0.9201028 0.43586546 2.1718044 0.58085024 5.156752 1.8622901 -4.426118 -1.0378861 4.6981606 -9.918888 -13.424891 -2.1543589 11.051278 3.6824243 -1.2986296 -2.7841513 3.3491364 -2.5458105 -8.920469 1.430304 -0.87976134 -0.31730604 13.727298 -8.997756 -1.2370831 -1.4592037 7.55995 11.003121 8.57692 2.290758 -10.732701 -5.021429 10.282985 -13.66031 10.881891 7.7558403 -12.723368 5.201493 1.546598 2.9691641 -13.547129 5.564454 20.308552 8.779349 -0.48581004 -6.684102 9.895796 14.379447 -6.8119845 -3.2550266 -1.5901158 7.684782 18.480457 -8.651344 -4.6450634 6.0894585 -11.51955 0.32864177 12.46683 -1.7620244 -19.610891 4.9709005 -6.0003414 5.949664 14.055067 4.6676593 5.169277 -10.650199 -9.210674 2.7151575 -3.6384356 -4.708356 12.234809 -4.28111 22.972301 7.9997277 -5.130992 -5.80796 3.1095488 7.9944882 9.488698 -3.5296535 -0.046641756 0.3693176 7.7512565 4.300063 -5.0257163 4.339918 -0.6357431 -3.2273107 -14.383744 -4.1957684 3.8185244 -5.2773905 -4.794299 1.6108731 0.5468907 1.4790415 7.8328233 1.7430239 2.541961 3.8140411 -7.6160994 2.0503545 4.8177185 -2.665117 -1.971385 -2.5577493 2.143549 -9.667924 5.350898 8.229373 -0.28986913 -1.3399925 -3.0142264 -1.7263801 4.9489174 3.9461744 -2.065325 5.5687494 -3.673159 -1.9942421 1.7048199 3.4524305 -1.5430076 5.946579 -0.4277212 -7.130214 0.8020109 -9.218225 -4.543801 2.0097802 -7.4357796 -6.5463963 5.050519 -2.2787955 4.9579563 -5.493101 5.5897007 9.172519 4.170654 -0.46640593 -7.0907164 -0.96105516 1.3457143 0.60267615 -5.6206408 -6.3812413 -0.7732189 -8.122326 -7.123939 -0.3559 7.4485292 -0.12365179 4.148098 -3.369015 -2.2895513 0.81830895 2.4953957 7.977415 0.8874265 4.222905 -1.5190507 2.2081594 2.8919632 -13.806285 0.28857893 -3.5266244 -3.5480304 -7.3132806 -4.8963404 4.8189454 -7.5886297 -0.42384773 2.9086316 2.1629453 4.7786913 5.6374226 6.488266 -3.676618 -1.0765008 12.93362 14.560934 3.920079 5.27524 2.8864546 5.712112 0.58009636 -10.460214 -8.715005 -4.987699 6.5504665 9.861762 -10.28018 0.6542045 -2.1148086 13.074624 4.6862674 1.0786874 -1.8528011 14.210772 -2.6243896 3.056952 -10.119543 2.9032617 -4.883781 5.834543 4.193699	Gossypetin 8-rhamnoside is a monosaccharide derivative that consists of gossypetin substituted by a 6-deoxy-alpha-L-mannopyranosyl moiety at position 8 via a glycosidic linkage. It is a monosaccharide derivative, a 7-hydroxyflavonol, a pentahydroxyflavone, an alpha-L-rhamnoside and a glycosyloxyflavone. It derives from a gossypetin.
138756153	3.8871355 11.900424 5.3525276 -17.207388 4.68454 -19.908724 -6.5178857 12.604056 -9.302267 7.5728364 10.999063 -23.228655 -2.8462038 -3.7412667 -3.8226745 -9.52091 -3.9493067 8.261204 -30.381666 3.2376833 -18.09205 -14.910094 -3.532879 -32.32723 -9.2796335 20.969574 3.0995586 18.797907 -11.331753 -14.480999 4.327796 -12.521614 -0.25225133 17.691507 20.806175 12.7815895 -13.5227 34.18268 -6.297373 17.170752 -11.686718 -21.184574 -2.2113478 -3.5442562 -24.182516 -1.6133066 -7.0460844 10.972138 -2.3438427 24.086956 18.33839 8.492114 16.237577 12.0353565 16.48055 -15.371911 4.6654487 1.4751331 0.28689247 -7.6955686 -2.7161567 -28.36331 5.6640115 29.812685 12.282645 0.66920507 0.68734264 -0.5078922 4.186498 -7.2139764 -1.7884128 -1.5429665 -12.600552 15.212374 -5.585178 -1.6684391 -5.950287 16.11274 1.8678983 3.7896333 -19.337505 -7.8012815 -0.3929242 16.893358 8.065817 -3.8642566 14.204305 8.191604 31.203821 -12.868899 5.087437 11.869607 11.804281 -2.5051415 3.666996 -1.6866759 5.7067685 1.8399954 9.891265 18.383806 16.932182 11.366536 -16.24986 -2.6292083 -14.256068 12.347757 2.9587486 10.269795 7.858986 21.515858 -13.367929 15.056945 -14.78105 -4.915425 9.52696 -8.367984 -6.075359 11.593675 18.126226 25.094526 28.380175 10.900188 -23.888294 -1.7244735 9.232252 -37.396763 20.963278 28.645071 -2.161276 15.0393 26.801243 -13.090723 -13.854198 15.738205 24.164145 -6.217892 12.299768 4.5346446 35.463326 -0.021887645 -18.489798 3.2801657 4.402435 14.015338 33.286247 -36.72198 -15.212571 29.896069 -22.823675 3.5946932 11.014608 0.13321638 -18.554281 10.534694 -12.404936 10.00594 21.42798 27.532213 37.93729 -3.0339255 -26.971783 4.508133 -16.65124 -17.746016 18.588312 2.5481966 25.522291 21.38705 -11.85522 16.550455 9.6377125 24.369448 0.4685745 -0.22275569 -7.470405 -1.7480366 36.59482 18.030298 -31.517126 -32.59416 -0.67470264 3.9954093 -14.510863 4.6164904 17.849539 9.330564 -2.475056 -1.9432092 15.796992 22.75661 9.526821 30.307056 -7.9917245 -0.6751788 -0.5781094 6.4139743 1.7724975 16.838055 12.727851 3.867334 -13.1543045 -1.4970126 10.227382 12.319891 6.939966 -19.315468 -0.2467646 0.66723955 1.0152851 3.7084196 -5.9829917 -2.7128625 9.625328 -19.819937 -1.5020857 3.1566415 -19.165834 -1.7852099 19.907614 -11.547086 -7.7747693 10.129667 -10.644587 13.322361 -42.528187 0.66393507 -15.334913 1.0170923 -14.531216 21.427773 -1.0296645 5.5324554 -12.213738 -7.9447837 2.7786484 0.027496062 28.09343 3.6765933 -14.250942 1.2275181 -4.3171787 -9.935496 6.5533786 -5.509228 13.492864 10.014058 6.6088877 -9.850454 -12.00652 15.544958 15.393394 0.065039694 -3.7002456 9.872039 4.8833356 -3.3767877 13.288503 -22.051096 -18.550554 -7.648606 0.61527663 -14.709064 -0.19695547 -9.089392 12.89977 -2.3508687 5.0762267 -14.042487 22.2071 -8.183197 -11.100445 -9.617417 0.64374304 4.4735 9.909182 30.131056 -10.425879 -12.134407 18.539328 -7.565581 -11.619755 -3.2859719 -5.3777504 -4.1967216 25.518444 6.370632 -1.7422535 -1.3816648 19.338749 14.969611 20.767515 3.5951924 21.208063 -3.2324116 8.171644 -24.318695 12.239752 -0.8143923 13.752542 14.174876	Alpha-C(F)-GalCer is a neoglycosphingolipid that is fluorinated alpha-C-GalCer, a synthesized C-clycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is a C-glycosyl compound, a neoglycosphingolipid and an organofluorine compound. It derives from an alpha-C-GalCer.
71306340	7.8293056 14.950049 6.171162 -12.826601 2.3401556 -11.654917 -8.991354 9.339014 -12.006849 11.004087 20.509596 -12.896599 5.8928223 -2.9976914 -0.6108511 -8.756877 2.831598 13.139095 -20.803501 1.4624732 -8.543374 -5.0762095 -0.5025745 -21.313848 -9.131812 12.1409445 1.1161907 20.181547 -12.41254 -12.094097 0.66665286 -11.652003 -6.417216 9.9400215 21.141777 12.085785 -4.797305 24.859018 -2.137517 11.07154 -2.558055 -18.265753 -4.0893874 -7.867788 -19.656574 2.7596483 -0.7030499 5.7639017 -4.5119934 10.202969 19.379087 8.012446 14.388218 11.214191 9.899006 -15.018455 0.5323403 -2.2073622 -2.562636 -7.728519 -1.0620947 -20.246897 1.4468157 24.892197 8.909173 2.8323755 2.3806992 -4.0860815 12.135403 -9.414526 2.8710368 -1.5529191 -11.154611 8.83808 -4.3298235 4.8592644 -7.7012343 15.093336 5.6729703 5.9597163 -11.31929 -2.3060236 2.1749058 15.54015 3.3830445 -0.9645108 6.350251 6.846936 24.276546 -13.8479 4.6356597 10.031706 13.887645 -4.38097 -4.7700214 -2.1636064 5.673423 -1.2014966 10.553687 10.861307 11.372278 8.372424 -10.726442 -2.6575 -18.904112 8.595356 3.6420262 -1.8537753 8.5273695 18.929401 -10.481731 4.5843635 -19.701473 -4.1012397 3.4619448 4.3111205 -10.086361 8.211612 13.96224 16.302711 27.485928 3.360134 -7.8726645 -0.71204174 13.7864685 -36.065414 19.835407 25.729898 -0.81982696 19.408834 22.15182 -13.667427 -9.56141 9.662574 17.152145 -5.1905327 9.486579 4.3270135 26.56794 5.7422943 -9.7251425 0.37397084 1.7856361 9.679273 22.12651 -30.765247 -6.127538 24.639853 -17.914112 1.7032853 4.815866 1.4185164 -18.06157 2.5829902 -7.5944295 7.3481193 9.162636 22.090385 31.05805 -4.7232423 -22.689432 7.3626556 -10.378174 -13.154014 18.112576 -0.4003334 10.8322 19.416222 -13.200693 15.040655 8.937158 18.085676 -2.1367996 2.8597379 -3.5555332 -0.7966822 28.362398 8.80523 -17.302673 -20.060896 1.8154513 5.146627 -9.181288 0.895295 13.737085 6.9436374 -4.2706094 0.21377802 10.422375 15.201756 4.45928 27.48629 -1.7836623 -1.9146243 -0.58912396 5.2402077 7.307971 11.534862 8.881972 5.1732554 -12.632559 -0.43763524 7.430964 6.7137365 6.5535207 -10.551427 1.5586944 -2.6596766 3.0023398 2.7594466 -10.393746 -0.7208967 10.970914 -18.669825 0.71214104 -3.2568307 -6.189674 -7.0568056 19.618362 -6.3924484 -8.02629 15.390549 -12.48289 9.366524 -34.98955 5.3851676 -13.469694 -1.5137118 -11.583653 11.898649 5.5736985 6.455261 -7.694753 -11.870291 4.9728227 1.4223318 25.591208 -3.2245173 -12.394799 -3.4540048 -0.61815435 -2.5379775 6.215797 -7.330217 5.507946 6.414397 0.13872561 -1.4401182 -7.142785 20.255869 14.178848 0.09603451 -0.98074585 1.5236297 6.3933296 -6.930767 14.253215 -15.037467 -13.749262 -8.988499 7.9844213 -10.033554 -2.1895413 -10.276394 12.880108 0.036343135 4.902814 -9.499802 16.368301 -6.9228354 -10.57312 -3.9609246 4.3101826 2.3058424 3.5933564 25.661167 -5.0243573 -8.56139 14.916379 -6.769213 -8.184417 1.7382252 -10.671936 -1.6614909 18.11261 10.561096 4.246118 -9.1079235 12.948785 11.120301 15.226822 4.763925 12.436585 -3.423736 10.995938 -10.072376 5.157696 1.0151523 5.4830832 8.889967	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an arachidonic acid. It is a tautomer of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
193411	-0.25289184 1.9053028 -1.2739749 -2.1294494 -1.8343335 -3.3974736 -0.4511001 0.051662564 -2.0657756 0.17615576 0.9391601 -4.625757 -0.11378018 0.8420626 -1.0242176 -1.1692351 -0.4170807 -1.1992333 -4.620656 2.1433125 -3.0996735 -2.5220773 -0.51300013 -2.522844 -1.9487695 0.30382252 0.17662187 2.894528 -0.9180892 -2.634138 0.52849764 -1.3174709 -0.45814735 3.0114899 3.0468462 1.8026649 -1.4926378 1.6988579 -0.69880134 2.6383755 -1.1430848 0.17578797 -0.99293435 -1.0203577 -3.6923218 -0.035466865 0.3402412 0.83939624 -0.09842411 2.3746753 2.0848806 1.1274788 -0.0102632195 1.2929075 0.57991815 0.5041209 1.7263715 -0.06177459 -0.3476901 -2.4472318 -0.5731828 -3.439231 3.0999746 4.0389943 -2.2636328 1.1210041 2.6303205 2.2877557 -0.32133412 -0.43184245 0.3406818 3.3690484 -3.4864137 -0.9201661 -1.1443194 -0.82954466 -1.8857532 1.6465764 0.44466543 3.3456855 -2.168718 -0.48682025 -1.0809195 3.0797727 1.6898372 -2.563724 0.003316678 0.89278555 3.262717 -0.6343195 -1.3730069 -0.6869763 -0.4906869 1.1427014 -0.8011977 2.6040363 -0.2992717 0.70938015 -1.5470939 0.3062564 1.5135956 -0.40450114 -0.8977201 -1.3523077 -0.43735695 -1.1685718 -1.8509285 0.8661427 -1.321104 1.0753621 -1.2056878 -2.2652943 -3.237335 -0.24713944 0.29949215 -0.71550477 1.4386146 2.2981124 0.75810945 2.3795671 0.5601907 0.38218316 -2.1093926 0.36636302 -0.18557349 -2.277799 3.501398 3.77942 -0.8476069 -0.6552303 3.6669245 -0.5107173 -2.212479 0.6824775 1.6221511 -0.81175023 -1.2386162 1.0766741 5.20184 -0.6170455 -1.649941 -0.5611862 -0.8121116 1.7133472 3.2085416 -4.400472 -1.3741602 1.6709354 -1.3624256 0.15559828 0.17224813 -1.3837998 -3.8710606 1.6818581 0.19941363 0.2750583 1.8930452 2.3031728 2.1606033 -1.2945436 -2.0041776 0.39576304 -0.38740546 -2.7261796 -0.3960094 -1.728971 3.9310145 1.681107 -0.32727322 0.17152572 -1.1388645 2.9194095 0.96557415 1.0469751 -0.9693941 -1.0265342 3.8472817 2.479388 -3.1533687 -4.384259 1.6534971 -1.1803584 -2.1319385 0.37510255 2.823092 1.4039011 -1.7568026 0.8645897 1.9567114 2.6504965 3.0371687 3.1134768 0.9095734 -2.1531947 0.165242 -0.20761195 1.7413901 1.3613379 1.222308 -0.84841025 -1.5741522 0.48992196 0.9124707 1.6848087 -0.018161815 -0.37415946 1.449522 -0.0340027 1.8437556 0.44985923 1.4397924 -0.43441758 -0.6617664 0.17189835 0.60730225 0.8591498 -1.351693 0.21154973 1.916868 0.25872135 -1.0547364 0.47391072 -1.5381199 1.4731758 -4.3426085 0.5717949 -1.9245967 1.3745408 -2.4991636 2.2119286 0.9134887 2.3366933 -2.1217306 -1.5982287 1.9737259 0.2765658 1.9047245 -0.05008453 -1.0063593 -1.0162181 -0.6882578 1.1280818 0.83134043 -0.009910196 1.1358874 -0.8091506 -1.3753054 -0.5278717 -1.9916065 -0.7450608 2.5164049 0.7288497 -1.0391306 1.2783287 -0.46712184 -0.014848754 1.9691209 -0.8157572 0.08348203 0.857108 0.123297945 -1.832708 -0.37186846 0.53377414 1.1305752 1.4845225 1.8788722 0.0024688542 1.3362234 -1.3223145 -1.1241459 -0.7081905 0.4562889 0.7885773 2.5838864 0.15842903 0.114913285 -0.109924756 -0.65859807 -1.4229667 -2.4413574 0.18373536 0.28990477 1.1803337 2.32711 -0.46518505 -0.39199385 0.67460227 1.4455588 -0.7414715 3.6755114 -0.5039286 2.3725374 -3.5194721 -1.4883436 -4.1083164 -1.085402 0.32118 1.127239 1.1629832	Beta-leucine is a beta-amino acid that is pentanoic acid substituted at positions 3 and 4 by amino and methyl groups respectively. It has a role as a human metabolite.
2099	-0.8110685 6.561676 -3.9513724 -2.2978642 -0.08683669 -3.7393334 -8.065706 4.1227694 -1.9599886 0.94829255 5.2461715 -7.8802004 0.64446956 12.765602 2.1863034 -2.5279243 5.3905563 3.0328584 -8.847293 4.945245 -5.024392 1.1469578 -3.3742273 -4.691977 -1.2436516 -1.6845955 -1.1703056 7.3390837 -3.025097 -4.1025963 -0.31096905 -0.09721027 3.1827466 3.9499185 2.2560952 2.6817503 3.5910203 1.2294139 -0.27816004 -1.6342201 -1.025449 0.58564126 0.9700499 -3.5415332 -3.6641226 -0.9895301 7.425598 -3.6441855 1.7792346 0.093222804 5.0642467 -1.3151469 2.2181377 3.185287 -3.5713406 -2.0864248 -1.8012031 -5.82936 -6.72198 -2.2579134 -0.83008456 0.10399862 -0.8528302 2.4103286 -2.454809 1.4343619 -2.682173 2.821532 -2.0505226 2.8913846 -0.17988771 0.57180583 -2.0117788 -2.7698283 -0.71773005 -1.2896621 -2.4601493 6.8667397 7.5430284 8.8003645 1.2977257 -3.2007847 1.4777626 4.81026 -2.6283422 -0.5496311 3.6692927 -2.3252292 8.292929 -5.8925076 -2.7629392 -4.2399597 -0.047769703 -1.0013256 -1.6893246 5.041946 -2.4268725 0.6275066 -5.2124166 1.2924706 -3.2331324 -5.27147 -6.3386903 -0.53188056 3.6913052 -0.07513487 3.5495143 -3.6230688 -1.8509803 3.701716 -0.89398533 -3.3814301 -3.5991287 -3.9932666 8.220619 -5.2478986 2.9395742 1.4591913 4.4057393 6.625383 2.0793297 -1.1586773 -6.6188183 0.8402367 7.611286 -5.7285566 8.257377 4.3238645 2.1471598 4.7141957 6.721902 -0.13730969 -9.624057 2.639786 10.088596 3.2945905 0.9498516 -3.3890922 3.0339954 8.990339 -2.383008 -1.2679107 0.7679032 5.869552 7.7498646 -3.1867647 -3.6199524 4.3332763 -6.5426254 0.9918791 7.2887154 -3.1333578 -13.814647 0.60361135 -2.6910415 -3.4814227 3.9863155 1.3249823 2.0197206 -7.2754564 -1.4839569 0.9356183 -9.228002 -3.5609977 3.1088326 -7.625632 9.422665 3.7049744 -1.5042464 -2.954271 -2.8723812 -1.8714948 7.536772 -2.1207752 2.976642 -3.0658755 0.22703722 1.2688674 -3.3010437 1.8556321 7.7955885 -0.87719667 -2.2012243 -2.3159976 5.647136 -3.6088357 -4.955541 5.8993273 -2.1901686 0.5961589 10.125523 -0.656066 0.008120388 -3.1230915 -5.1464834 -1.1307197 -0.31103852 -3.4852417 -1.2159326 -0.15062968 6.022457 -8.459494 1.6277568 1.1460745 0.16052082 5.3043213 2.644874 -3.9637063 6.5258813 3.705727 0.6722324 7.434881 3.5080738 5.2525773 5.634806 2.1780825 0.6468396 2.7743418 -4.4573283 -1.3484089 3.5621421 -11.89171 -5.3112345 -4.659356 -7.3278613 -1.5023034 5.7410226 -7.1539407 1.6239177 -4.864369 -0.38632753 5.580519 2.8209293 -2.5235417 -0.6357187 -0.040919527 -0.94176877 0.6864135 3.064004 -0.27688813 0.5054306 -9.49225 -7.499625 -0.303827 -0.85127294 -2.3119195 4.6900806 2.394484 -3.812266 1.6302927 4.849269 5.750339 5.870923 -1.3206208 -5.9557037 0.87488055 4.5754347 -6.486389 1.1273037 -7.42271 -1.3227055 -3.1926723 -8.043194 4.32943 -7.730073 0.10474266 -2.410565 1.3365979 1.1399322 4.8088093 3.05054 -1.9699781 1.1832014 9.099944 9.946655 -5.551328 3.2900984 2.9685042 -3.253601 -4.4997845 -7.865657 -5.346582 -6.58841 5.455056 3.4299304 -3.826181 2.2612557 -0.35402003 3.5580175 -1.7092735 1.3435423 0.89177114 7.7826514 -4.042172 2.1310265 -4.268218 1.2257818 2.156779 -0.20537758 2.8885474	Alosetron is a pyrido[4,3-b]indole compound having a 5-methyl-1H-imidazol-4-ylmethyl group at the 2-position. It has a role as a serotonergic antagonist, an antiemetic and a gastrointestinal drug. It is a pyridoindole and a member of imidazoles.
118797933	0.9473356 14.104091 0.09238337 -3.7039404 4.72066 -18.329535 -7.977752 9.092813 4.2739053 6.5592794 8.138664 -12.355828 -2.7378414 11.262273 5.1660705 -3.4060254 2.6102324 -1.5107956 -22.853075 9.418076 -10.891031 -7.660047 -13.19129 -5.959899 -8.179981 0.48213145 -3.0236483 8.619898 -0.8660034 -9.588944 1.782571 1.3202772 3.7293115 3.8272986 11.071298 1.1019435 2.1831992 8.634244 3.8957071 -2.8891394 -8.260654 3.693662 -1.708555 -3.8346255 -9.822283 -2.664226 4.6614366 0.102663875 -0.5508194 7.1988606 11.118539 -2.0133424 5.0578356 5.6217017 6.887376 -3.5089002 -2.1476195 -4.1829433 -7.790271 -5.5885377 -0.5681079 -5.0704956 5.0855064 7.29574 -6.274682 3.2053826 0.55384576 1.4752846 1.0933304 4.3069887 -1.2012805 3.6917582 -10.421418 3.2010708 -2.2179263 1.7539016 -10.14227 10.214492 2.6608763 8.183109 -2.6617346 -4.902018 2.278453 5.1496205 -1.684107 -0.9666943 9.868979 1.1841345 9.265164 -7.115485 -3.1221242 -5.9792323 1.5920607 -0.63413644 -3.126029 -0.9948376 5.6600413 -1.046484 -3.4751196 -1.8594934 2.7987163 1.3589699 -10.168485 -1.5575231 4.5713263 -1.6406238 5.3388677 -3.2091286 2.9307065 7.721684 -6.3917346 -3.0395746 -5.362314 -3.633253 12.447018 -4.5014076 2.7094674 2.6789675 11.08617 7.7558093 8.467591 -1.3625735 -18.273188 -0.1589171 10.710894 -11.784085 17.941809 9.016297 -1.5799932 6.504707 7.420474 3.4190054 -12.028019 12.146073 19.087954 3.2545958 2.4662242 -4.843095 11.723836 10.292084 0.72436684 -1.6114335 3.7010994 8.599122 18.972416 -10.490672 -4.238064 14.199123 -15.207838 2.8641984 14.78178 -2.5381877 -19.185558 1.277078 -4.182189 4.212048 13.433613 9.654604 11.756428 -8.590276 -6.298965 -0.9997 -12.982307 -5.5286593 4.321232 -9.6345825 25.709368 6.250703 -5.4267178 -3.2203984 2.6093338 0.7262133 11.767118 -5.0557256 3.176783 -4.216629 10.390584 0.72815657 -0.9216224 -1.0805181 2.4672732 -0.613478 -4.638383 -4.906522 11.530219 -0.3606729 -3.9036791 -2.338543 -0.24757916 -3.793365 14.376564 1.5091006 0.6313683 -4.0674534 -5.2871695 2.3429105 -0.61088866 -3.64014 -1.9474896 -2.1506302 -0.9858837 -9.452699 7.0040755 8.739336 4.5633354 2.815448 2.8118546 -5.3323293 9.590768 9.052323 2.7907481 5.4672675 -0.37554768 6.67092 0.53553426 9.308165 -0.685947 7.076069 4.021291 -4.1783104 -1.2964382 -15.436161 -6.483448 2.2643316 -10.5507765 -6.113031 -1.0809959 -3.945662 2.156917 -3.4630623 0.18788756 10.632165 -0.29813847 -1.4892719 -2.3944578 2.0894167 7.3177776 -1.4492558 -1.5842314 -3.6274338 0.9274992 -6.273023 -4.4421277 -0.7322368 5.1282635 -2.9400833 0.14684257 -5.982542 -3.7822523 -2.23073 5.306784 7.8080664 3.7071996 -0.43314648 -1.6327411 7.6671534 0.35119703 -15.301217 -3.0476875 -3.263509 -5.421556 -4.647356 -2.215722 3.47384 -0.25479192 -3.6954722 1.2860484 3.2146318 1.3653286 1.6566215 0.9145745 3.2687635 6.0585065 0.8881415 17.698582 -0.30512434 3.3986077 -3.91357 -0.869798 1.6384664 -0.86279345 -9.129252 -4.293989 4.2040606 6.08234 -9.708818 2.711946 -5.5274696 4.8549337 -5.131103 6.807895 -1.6309052 9.918705 -5.17052 1.6671116 -9.095486 -1.7342058 2.5581908 0.50137115 4.822667	3'-L-phenylalanyl-AMP is an L-phenylalanine derivative that is the ester obtained by formal condensation of the carboxy group of L-phenylalanine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-phenylalanine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
16129675	-5.8517833 19.635056 0.03427612 -26.495132 2.942074 -37.891922 -10.467507 12.314269 -16.497921 5.1993966 16.27274 -23.925755 2.9812481 -1.3212937 2.1268132 -16.850143 2.5842872 -1.4466333 -30.668716 20.058235 -30.118198 -18.12676 -9.682531 -27.825333 -9.749888 5.6052394 15.063442 20.731462 -17.4222 -24.471928 -4.7626815 -13.326042 4.5562406 22.83276 7.771265 18.226013 -1.6386172 16.170546 0.7100437 28.854012 -10.14545 2.726401 -0.20238873 -2.6072757 -32.27325 -8.895174 11.112086 4.479203 -11.208876 23.735437 23.911255 10.806748 7.4720984 18.626932 13.267094 -3.8177664 9.653528 0.15998709 -9.040541 -6.6801977 -1.9932975 -8.20709 17.758276 9.412804 -22.218382 16.806662 12.374604 9.113484 -0.46726435 6.0849924 2.4823763 21.590506 -22.333248 0.9829063 -12.505254 -4.371594 -21.463512 2.666039 10.86614 29.697287 -20.465672 -20.073277 -8.942142 19.817022 13.550626 -13.079637 2.3808837 11.166317 23.105742 -0.74081475 -3.659829 -4.6806207 -7.939159 18.848984 -2.3907075 4.2102485 3.3281665 -5.8809147 -23.877846 5.8572936 0.735081 2.8561563 -21.888868 -16.767693 10.452637 -11.237534 -8.509273 -9.312081 -1.6916292 24.492512 -24.220991 -21.448559 -21.827713 4.4814806 13.63045 -13.399032 14.230267 17.494331 7.5619698 25.159815 10.694173 -4.2800484 -21.416155 -7.051464 27.6787 -29.688873 37.71227 34.496983 -0.86696386 13.447073 39.069523 2.9927309 -27.298986 26.97167 26.102337 -3.6048717 -9.228248 -13.084108 35.341427 8.510825 -6.870238 -12.824143 7.1116023 26.089819 39.833736 -33.193115 -4.3861256 15.935002 -26.844446 1.200227 19.650427 -8.377479 -25.474892 6.6183295 -5.5797534 -3.6076941 25.61197 8.458028 24.02839 -22.275126 -32.568626 2.1971254 -18.086147 -22.776796 13.352578 -26.185785 44.29795 14.076032 -19.457958 -4.520545 -11.573591 14.243743 16.324768 2.0900638 3.2718852 -16.472649 37.90631 31.127405 -35.912647 -35.791077 29.04794 -3.963647 -20.042034 11.585485 23.62066 8.537808 -17.776766 8.720428 10.534532 17.478964 36.90757 18.200523 9.261301 -16.943748 -17.406523 1.6702744 18.087732 9.908662 3.2384744 -8.57276 -14.467307 -31.079657 11.095822 20.406599 -3.0979323 -3.1008327 17.50915 11.3036175 22.46691 20.55602 3.3867533 12.154371 6.1871057 -3.1485932 19.00277 14.321235 -28.508478 0.27122027 6.602384 -2.15359 6.157865 -1.7063706 -22.5794 4.6909547 -33.969486 2.2065883 3.724319 4.6365547 -17.872116 10.055075 1.164223 15.383421 -19.777079 -11.037699 5.2360272 9.267229 13.965964 -0.12930864 -2.261183 4.056382 15.747433 -4.4023643 -7.8504357 -5.3473015 5.400143 -18.392544 6.540986 -3.4907138 -19.16892 11.230044 26.287764 18.277681 0.7579269 11.33577 -19.523912 4.0491323 31.530056 -17.316734 9.170497 -12.675577 4.3628845 -22.979448 -14.194487 3.579555 -7.1255445 -0.8869792 7.1028357 16.408247 22.193647 -5.211418 -3.6304286 -1.0422468 10.483264 29.325346 36.388203 -13.951298 0.89386326 6.9799705 -9.778215 -8.461589 -25.921429 -9.841234 -9.372616 20.283838 25.925045 -7.308984 8.241563 3.8767579 20.118156 -9.195562 35.09113 -5.249949 25.66504 -14.372762 -3.5017076 -22.91885 6.429282 -0.32124412 17.464201 14.236519	Ceruletide is a decapeptide comprising 5-oxoprolyl, glutamyl, aspartyl, O-sulfotyrosyl, threonyl, glycyl, tryptopyl, methionyl, aspartyl and phenylalaninamide residues in sequence. Found in the skins of certain Australian amphibians, it is an analogue of the gastrointestinal peptide hormone cholecystokinin and stimulates gastric, biliary, and pancreatic secretion. It is used in cases of paralysis of the intestine (paralytic ileus) and as a diagnostic aid in pancreatic malfunction. It has a role as a diagnostic agent and a gastrointestinal drug.
17756751	-0.5045191 5.0323043 -3.222027 -0.07305164 0.23503259 -5.903032 -3.5920167 0.37297016 -3.0208278 1.437216 0.6129794 -1.6084212 1.4762564 3.2184553 2.2572362 -0.9284043 2.0051546 3.1269784 -3.9353635 4.7761326 -2.4530203 -1.3449936 -0.07686145 -3.5339537 -1.2142988 -0.11389971 -1.5948768 1.9412723 -1.8169335 -2.6029797 -2.0608125 1.1860268 2.547696 3.3631592 2.2428281 2.5167153 -0.280214 1.0658398 -0.23278289 1.0810137 -1.1432558 2.1692824 1.6315768 -0.67465687 -1.0022564 -0.961567 4.5481253 -1.3743957 -0.8182162 0.3276417 2.672008 0.27020574 2.618431 2.3034167 -1.6183158 -0.04079282 -1.3142318 -2.486589 -3.2118547 -0.6845005 -0.9106001 -0.11357889 -0.47077447 2.504694 -3.9912114 1.5439705 -1.9953327 2.0010135 -2.0538998 0.57598096 -0.42862293 5.208303 -3.6096935 -3.4201186 -0.772973 -3.160275 -5.3069124 3.480813 4.7111726 6.7373447 2.0566761 -2.1912458 1.195634 3.763166 -0.8377384 0.037559614 2.3500247 -1.1607708 4.2875504 -2.0425577 -2.2576787 -3.396936 -2.8098936 2.1434572 -1.2942653 1.9716841 -1.3198639 -0.9629993 -4.8830695 -1.2075615 -0.29319367 -5.904194 -4.284263 -2.8176358 5.8899426 -0.5411319 -0.22274756 -3.857464 -1.2572069 3.1034992 0.17165369 -4.175951 -4.079857 -2.2204454 5.74261 -4.7798853 4.1971965 1.5380907 1.1206691 5.4581428 2.0000591 -2.1638055 -4.750286 -0.049317442 7.5885196 -5.954537 6.402019 3.520443 0.19436193 2.6386616 4.10533 -0.43843403 -7.00493 2.2733688 8.500303 1.7879398 -0.5921325 -4.9745293 2.0790143 6.0177383 -3.5725513 -0.14864184 0.47306934 4.0323105 7.737866 -3.507023 -2.497853 2.782003 -5.549832 3.3955317 5.3100533 -1.7135282 -7.9758167 0.73971856 -0.92358804 -2.259634 5.089328 -0.4828773 1.887854 -8.052023 -1.040951 0.63520414 -4.563062 -1.2278678 2.0490363 -4.2528024 8.64916 3.1824784 -0.6070548 -2.8432004 -2.843791 -0.9951317 5.1815186 -0.9885092 2.6322591 -2.8156667 2.5904198 2.3301663 -3.3207312 0.26364246 5.847058 -1.6726259 -4.1828494 -1.9557025 4.288935 -1.7449443 -4.9362774 2.7409785 -1.2156038 -1.4068772 9.6263 -0.27061653 1.1608362 -1.8990359 -4.2454867 -0.34377816 4.854697 -0.1696172 -1.1214026 -1.9247484 2.3549256 -7.457294 2.7339537 2.004141 -0.89300525 1.9967774 1.7851839 -1.3188964 3.5062737 2.9643242 1.0721381 6.9458227 2.5355883 1.2013761 7.66071 2.7456942 -2.3775504 0.071307406 -2.011522 -2.0981712 2.8350992 -6.625938 -2.5975924 -3.0055647 -6.569207 -1.4057157 2.7719553 -2.2189221 1.1270797 -2.3366997 0.42408437 4.587344 2.6404808 -1.4551816 -0.5271826 0.90264463 -0.9765513 0.6576433 0.69969916 -0.8440442 1.8915439 -5.665792 -4.2790227 0.5582705 -1.6062746 -3.9661832 2.4862018 0.98215723 -2.7472806 1.8059635 3.9883592 4.5665493 -0.13558398 -0.0591013 -2.984848 1.7707994 4.8984613 -5.485694 2.036592 -5.2190127 -2.156226 -2.4359436 -6.370542 2.1884003 -5.586461 -1.8673675 0.8784676 1.6709131 2.7476146 2.7566085 0.060645666 1.118255 1.3016951 7.404675 6.9442124 -3.5821967 2.956944 2.3012254 -2.8564467 -2.679358 -3.4079995 -5.616342 -2.0888667 4.467158 1.5954171 -4.9413886 2.1002073 0.8959818 4.0071707 -1.422604 3.7825034 -1.8987412 5.066669 -1.5586731 0.49873963 -4.3672733 1.017665 0.19883725 2.900548 2.0361085	(R)-dihydrocamalexic acid is the (R)-enantiomer of dihydrocamalexic acid. It is a conjugate acid of a (R)-dihydrocamalexate. It is an enantiomer of a (S)-dihydrocamalexic acid.
45480638	-3.3681333 15.315704 -2.4292367 -6.414933 -3.3441417 -16.696413 -4.5973806 9.138372 0.34287328 -0.58378625 9.380023 -15.779646 -0.8907455 14.222354 0.23110369 -3.6981912 1.9841696 0.9438902 -23.378973 10.644933 -14.905737 -11.101887 -5.1957393 -12.1842785 -7.0242095 1.6826751 2.336042 10.757046 -6.8734555 -12.776132 -1.4653857 -5.976832 4.2005754 12.805841 8.54495 12.454292 0.5201293 7.3988876 -4.399279 5.890581 -3.7599876 1.851179 -3.9028673 -9.265433 -11.227486 1.7184641 7.524034 2.701865 -1.2178072 7.4066787 14.093309 1.6141028 3.314608 9.702938 5.2549987 -4.4810514 3.0463853 -3.473322 -6.4969397 -4.801267 -3.7285295 -5.9290724 7.892452 9.766892 -7.2467318 4.2682137 6.0363903 4.876055 0.6712316 2.677216 5.0255404 8.451194 -9.355726 0.6140544 -6.846484 -2.045059 -10.298291 9.106314 8.459813 12.860128 -6.0185866 -11.559662 2.2919724 6.0553756 0.90811104 -6.0996633 5.752588 8.364555 14.949375 -5.583765 -4.8354506 -7.189122 1.752888 3.688675 -0.6671049 8.40482 3.6769392 -1.784849 -6.106826 3.3750732 2.431077 -0.32503852 -12.746421 -7.8841734 3.5209105 -5.91558 -2.7200835 1.8247372 -1.0512221 8.263401 -8.555906 -10.906689 -9.653574 -1.7242464 10.092821 -4.0455837 0.63773304 3.3495312 6.339852 11.878634 7.4638567 1.0363269 -18.968216 -3.2595525 8.85496 -10.496186 17.118305 16.56311 -3.0341952 6.5510926 13.282027 2.917839 -16.334349 7.4460616 20.38304 0.12934335 0.40712172 -2.1861732 19.45571 8.489326 -3.2493434 -5.6477313 0.27534446 12.237579 20.85587 -14.453083 -3.3461242 11.290864 -10.013035 0.5003331 10.501633 -0.8713418 -25.426004 3.1007454 -0.81735593 0.9623336 15.334086 8.297648 9.852738 -10.533338 -9.787768 1.7497276 -13.251935 -9.253929 8.097361 -10.836932 22.066898 4.8356023 -6.9492106 0.41430536 -0.046603166 7.0432315 9.988026 -5.849055 -0.300071 -4.3684144 19.594662 10.367921 -6.8918023 -6.58841 4.771613 -4.7194886 -10.907354 3.5040772 10.758164 -1.1547731 -4.026109 5.3165474 5.1292477 2.2364478 14.485614 9.39251 3.343773 -7.522948 -5.1087427 2.8625627 6.0327377 0.82103634 -4.4179173 -4.8928747 -4.4280334 -6.8728476 6.0208154 7.758345 3.761613 3.663728 2.2440495 -2.473265 10.429435 5.5699925 6.6385574 5.3940506 1.4928752 4.6278644 6.53786 4.614838 -6.575062 5.91206 6.4601107 -3.2300158 -2.201482 -8.349875 -8.962234 1.5899088 -16.343231 -2.8420868 1.0991944 -1.0136557 -5.06996 -0.6093047 1.1469781 10.470806 -4.363012 -2.4599404 0.35485652 -4.5777545 6.7658453 0.86165166 -2.0484526 -2.154242 3.3993511 -7.464709 -4.9794903 -3.583421 9.702065 -4.4093695 2.1967983 -1.261647 -5.0234327 4.394169 13.417278 6.1454587 3.7436373 6.6351085 -6.115715 -0.3691136 7.9270196 -8.848772 -0.2563225 -2.7834425 3.7206633 -9.107233 -7.352189 4.094703 -4.5751495 2.2228549 4.0075817 -0.6899556 6.6883664 -4.898208 4.6098905 -0.06825598 -0.98372847 5.8887305 18.749207 6.2783756 1.2131001 -2.938364 -0.6754003 -2.0012078 -7.899119 -5.492584 -4.0437307 6.9696355 13.971984 -4.212624 -1.6174399 0.7465129 11.128473 0.26740944 7.853404 -3.3637416 16.651958 -13.706107 0.19221415 -10.103256 -4.061791 0.8508683 7.38597 6.9428287	Coenzyme F420-1 is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-glutamic acid. It has a role as a coenzyme. It is a ribitol phosphate and a member of pyrimidoquinolines. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of a coenzyme F420-1(3-).
45266901	-3.9570458 5.280657 -4.410242 -3.7436078 4.5306926 -8.654065 -7.1078987 5.928223 -7.6046453 4.7555947 8.310877 -7.4572344 0.7914769 7.0288277 7.668547 -4.367785 1.8429142 -0.40188697 -12.137269 5.4363103 -8.510493 -2.7830143 0.15542759 -8.026754 2.2705896 -0.35533527 0.51798326 6.718426 -3.3931634 -8.045689 -1.4959977 -1.0565672 1.201769 5.908711 0.3209746 7.2672577 1.1349391 6.292481 0.74756885 0.26224393 -2.9886322 2.5609941 2.6869166 -3.6044023 -3.6389818 -1.6205264 10.510939 -5.576865 -2.0987957 5.954455 6.9320555 0.7328172 6.245324 3.7707376 -2.2577567 -1.420534 -3.0678115 -4.1660957 -7.0308294 -1.5970875 0.13747504 2.3904588 0.8191065 0.9414473 -5.4938836 4.3357916 -0.4217752 0.261364 -2.859787 2.0355756 0.052621927 0.7739979 -3.0274088 3.2319844 -3.519796 -1.6664643 -4.5100775 5.8333297 9.058973 9.715027 2.0013454 -4.4991 -0.8378572 1.4517341 -0.70851225 -1.4106021 0.660379 -0.28956568 7.2732587 -1.025972 -1.4258184 -6.903574 -2.67987 2.169799 2.083707 1.4071035 1.7647169 -2.6030753 -6.6167393 1.6326044 -5.9603796 -3.218502 -6.076771 -0.55808216 4.035101 0.72795826 -0.06703756 -6.6023035 2.305292 2.2187688 -10.661621 -3.7933292 -6.3274703 -5.1553097 7.0867295 -3.7608376 5.6830964 4.7831492 -2.4859867 10.020992 3.9126165 -2.1317413 -5.9677825 -2.5096166 10.814054 -8.06667 7.512572 7.0572605 0.014551833 3.8051908 9.367507 0.11302458 -8.751721 5.047548 5.4393544 2.1059291 -2.8031256 -9.534066 1.7614636 5.2229414 -4.7251587 -1.4139876 0.63970464 3.5355191 11.996535 -5.815681 -1.6684513 3.176988 -8.241934 0.8958505 12.844536 -8.462693 -10.598416 2.2971668 -3.1562114 -2.717637 3.5457926 -1.935532 2.2443798 -8.6666975 -1.2317992 -1.7340776 -8.499211 -1.382613 7.9265738 -3.933582 11.479972 6.2015114 -4.789401 -3.6190479 1.2649525 -1.3776042 8.742678 0.7168538 5.0662894 -4.2119794 7.3859634 1.3884895 -10.25724 -1.5465523 10.213251 0.48843646 -5.6256814 -0.42879125 4.7646747 1.7010053 -7.373589 4.1730127 -3.2432435 -0.085042804 11.244845 -1.8737067 0.8116417 -1.1072962 -4.3888254 -4.04391 4.1964703 0.4283899 -1.5423348 -1.2446667 1.5506783 -14.631607 3.0410898 2.8387878 1.3564845 3.488084 1.4671165 -0.6872589 8.031684 4.840541 -4.617358 10.506103 3.199314 3.2435992 7.0938225 2.99461 -3.7660074 4.526563 -3.3343928 -3.9584467 0.75986826 -10.455761 -9.1754465 -3.3808627 -6.3492155 -0.15245095 9.090151 -1.3058884 2.438251 -2.6396527 1.1810473 12.240675 0.19776106 -1.9707603 -2.9945893 2.0413387 -3.1595902 -0.017512023 1.1143531 -0.64789414 1.6066546 -4.677086 -2.3491433 -0.13332124 -3.1171095 -1.4624255 6.504659 -0.9750854 -6.199265 4.4544888 2.8838284 6.725157 7.2212796 0.4677185 -7.9224563 -0.98042536 5.469398 -5.214171 1.891389 -7.8100595 1.1784713 -3.2575223 -5.108504 5.2938395 -6.948657 -0.8994229 -1.2801627 3.3132894 2.3668523 8.162389 2.56197 -2.3926814 1.9912995 10.984679 13.875849 -7.335531 2.9113936 6.47989 3.6132865 -2.0581675 -10.229742 -9.875264 -4.6211176 10.372802 6.2943673 -4.0175047 8.872839 -1.4299799 7.0504994 -0.5057995 5.1124935 -0.8262511 8.216224 -3.2883568 1.6991808 -5.85802 1.5313867 3.8046 3.5674858 3.476918	5-(dimethylamino)-N-[4-(hydroxyamino)benzyl]naphthalene-1-sulfonamide is a sulfonamide formed by dansylation of 4-hydroxyaminobenzylamine; used as a fluorescence-labelled model hapten. It is a sulfonamide, a member of hydroxylamines and a tertiary amino compound.
5280793	9.86919 12.030744 -3.8143008 -3.543082 -7.9114017 -5.7732687 -8.323696 -1.6418535 -5.464473 8.945367 9.113189 -9.240617 0.87070185 16.226704 2.1812763 0.28205675 11.153034 -1.0694348 -9.323822 7.4441 -9.741204 -5.0051017 -8.224117 -5.118637 -11.087323 2.4207149 2.5002863 19.434954 -0.663 -4.233944 2.2119281 0.32723975 -3.5817285 8.03547 17.474493 0.49146503 0.061408002 0.32724962 -5.9566364 0.85295856 -3.569095 -1.9755787 10.569163 -0.5882462 -4.4209423 -3.637741 4.087268 -2.6734428 -2.411305 2.7661862 8.96212 -1.2333347 3.508934 1.4755934 0.24902372 5.6050034 1.3628626 5.479213 0.35978937 -2.3354163 2.93043 -8.353099 -4.021056 12.001297 -1.3943605 0.13878706 3.5512385 5.700518 2.4201326 -8.421693 -0.72893417 5.643506 -6.2966657 -4.9104633 3.8175848 -4.465584 -6.1204605 14.8174925 6.4250584 6.6316876 -3.6666799 -0.27766302 -0.44833878 12.10531 3.5457578 -7.3084936 0.19170666 -7.3553743 17.671738 -8.834313 3.4093177 -3.9893966 -2.6570716 1.4393792 -4.7467027 6.8420954 -3.1563041 2.1968167 -6.2566967 -0.16187958 4.0989237 -10.43606 -8.032616 0.98270476 4.913727 4.505355 -9.626613 -2.6735723 -3.8688586 7.406315 -8.398432 -0.15914917 -1.8042127 -2.8477588 3.7915862 -5.8987026 -4.866208 0.48806855 8.195314 11.160852 4.727889 2.7912858 -0.9322404 -0.01825124 8.042929 -13.447306 12.15334 6.8563833 -4.896948 6.2539535 6.493443 -1.6029495 -11.631526 -0.38553095 8.997505 -0.36878026 4.180869 4.1885343 8.724494 6.1426735 -5.224894 0.38798073 2.6444378 7.8973374 1.5437336 -6.376996 -7.2533016 6.553898 -4.3965883 -2.1892304 -6.3357024 -5.2677026 -10.586504 6.4437933 5.180235 -7.5182056 -0.22433779 5.8717384 6.322064 -5.8706884 -4.0633802 5.517067 -3.5471568 -6.341592 -9.328942 -0.6322266 7.1304383 2.8117335 -0.045470208 -1.7970673 -6.0156956 7.727669 -0.9024368 2.0271757 -3.9594245 -2.7680686 -0.80692285 6.4384766 -2.9805868 1.3268156 0.8366641 5.3523207 -6.9143534 -1.1145433 6.302148 -0.23523653 -4.69574 -0.5882288 2.6948543 5.3488507 8.39527 8.991839 6.741844 -8.654164 2.2592292 2.5282907 8.3231325 -0.9471134 4.6635785 5.276322 7.5616407 1.854886 5.443028 5.302699 4.0382705 3.9167469 2.9456754 -6.003228 3.9050252 1.2361305 2.2954254 -1.4258083 -2.4942064 -4.497913 2.3440917 2.6080785 3.4248636 -7.0173154 -0.41245112 1.0884367 4.649929 -3.9732504 -2.753602 -0.10944626 -4.0499 -4.2244267 -5.588895 -1.3569686 -3.146461 7.363259 1.5938772 0.05629527 7.9395494 -2.3590453 6.1548185 -0.13309148 2.9834616 -0.9363878 -1.5892092 -11.2872925 -8.878579 -4.6520247 -3.196024 -0.18822941 -5.4209795 4.044145 -1.6604192 3.2128065 -3.8589792 -2.568623 4.597843 3.9127324 0.18690956 4.0864525 1.9463227 4.3818393 8.158095 -2.1043577 -2.335603 0.13481042 -5.183794 2.1141126 -7.587051 -0.5872232 -8.207499 -0.3074757 5.667959 -0.9215057 5.747309 1.4595729 -2.9590383 -3.9859962 -4.7984457 8.053006 3.8354185 -0.678475 1.2561872 3.5556798 -1.180998 -9.402115 -14.244116 0.8307924 -2.5631967 3.8858957 1.9281456 -4.26914 -12.190083 -2.88974 9.818738 6.0169587 1.759607 0.9422836 10.660101 -0.8766484 -3.0898004 -10.683175 0.46004415 -2.8756242 -2.2271721 3.9434521	Vitamin D2 is a vitamin D supplement and has been isolated from alfalfa. It has a role as a nutraceutical, a bone density conservation agent, a rodenticide and a plant metabolite. It is a seco-ergostane, a hydroxy seco-steroid and a vitamin D.
443765	-1.3860575 1.5393215 -0.51091737 -2.2279532 -0.7554652 -6.545939 -1.6286418 2.0653577 -1.7903256 1.4898123 2.9646049 -4.610339 1.3087044 2.599681 3.2011015 -0.24221423 2.8298898 0.12101039 -6.014893 2.7944143 -1.7780383 -4.6840754 0.779908 -5.21968 0.99085677 0.2037541 0.6287941 3.9009407 -2.2833357 -2.7953432 -1.7210307 -1.9830132 2.2493107 3.4660923 -0.747327 3.008533 0.58786845 1.9466089 1.0321597 1.5748267 -2.3747282 1.6908468 0.057826463 -2.9925983 -0.24290808 -0.31897438 3.4187121 -1.0897102 -0.28478462 4.426803 3.9072897 0.40911105 1.0552837 2.3435035 0.33136737 1.7866265 -3.5894644 -1.9454496 -0.53556585 -0.3868278 -1.5898631 -2.1859312 0.11042494 0.70511395 -1.8644062 -0.10096313 1.4841533 0.45674863 -0.52192354 2.5914514 3.3274565 2.38445 -1.8853381 0.5363307 -2.5103025 -3.4216595 -4.6470604 3.1914499 3.6021082 3.8398623 0.22505724 -3.2663505 -0.8811481 0.6611313 1.3281411 -1.9595017 -0.8377016 -0.44268712 4.1746693 -0.6220534 -0.66862553 -2.9079428 -0.6771238 1.9964287 0.3025103 0.2730608 1.6113055 -0.99642324 -4.7897716 -0.94329894 0.71940863 -3.5225632 -4.5131154 -2.1538293 2.119421 -0.18039568 -1.9988604 -2.1974077 0.46143952 0.4307332 -0.94069576 -2.072001 -1.8715166 -0.24162468 3.121116 -2.2537725 2.2219563 0.60171014 0.6866685 4.049266 1.0271429 -0.92359525 -2.167353 -2.3860035 3.3959303 -2.7215195 3.573099 4.638492 -1.6967137 0.78896856 1.9059314 0.8213829 -5.5835466 0.047336146 5.45636 2.8201694 -1.4819353 -1.6304884 4.4673796 3.375517 -2.1225364 -0.69479775 -1.5751612 2.7452703 6.11076 -5.512808 -1.5664444 0.35584927 -2.7109363 1.7005763 4.011437 -1.7570086 -6.838413 1.0746496 -0.21452248 1.9138163 4.8984265 0.27207735 0.9206184 -4.0784135 -3.2379222 -0.24918832 0.04816871 -2.002483 2.799922 -3.0901926 7.0053196 2.5467062 -2.4834392 -2.9511592 -0.731091 0.75590014 4.275721 -0.37145352 1.3343676 -1.194842 3.3771117 2.3487227 -2.4693315 0.23036823 3.4960299 -1.5647582 -6.1525884 -0.76802504 2.4968 -0.30884698 -4.437832 1.3785616 -0.51135707 1.755831 4.449867 -0.028116137 1.460238 -0.059743635 -4.2288766 -0.24698496 4.1569104 -0.20547597 -0.573674 -1.9373362 -1.1854683 -4.0366225 1.2290723 2.4266696 -1.8729615 -1.3031663 1.0649735 -0.61165565 3.149813 2.4408424 0.43803728 3.4888067 0.72518134 -1.1980281 4.1178975 0.13089725 -2.164224 0.5619821 1.2872198 -1.4506204 0.9051931 -1.6243004 -4.3969564 -0.046957955 -4.412021 0.46604055 2.0045702 0.2862357 -1.1582199 -1.6712503 2.0375838 5.0568237 -0.2629569 -1.567929 -1.5466969 1.0903112 -1.1576493 0.4059174 -0.45571736 -1.9642231 0.56591684 -0.7583139 -2.179291 0.6213316 0.13517684 -3.0066772 1.0030323 0.23714535 -2.2425354 0.53200763 2.7094097 3.8152983 -0.05607108 1.2524819 -2.6573186 -0.5545473 1.7675277 -1.6227069 0.7522739 -3.170481 -0.08092648 -4.091645 -2.6758974 1.0305094 -4.599764 -0.13217536 0.7363899 0.6274516 0.6127365 0.95774233 0.30615038 -0.7626659 0.74500066 6.46952 4.34545 -1.9057277 0.44877547 2.230569 -0.33962393 0.12320539 -4.2839437 -2.2664876 -0.49162647 1.6322186 2.4694467 -2.6411684 2.3201551 0.32138395 3.0191178 0.42355394 2.7011037 -0.33935595 2.727406 -1.4744241 0.2612924 -3.096432 2.1277184 -2.2239392 2.7593536 2.4140859	3,5-dihydroxyphenylglyoxylic acid is a 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a 3,5-dihydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of resorcinols. It derives from a glyoxylic acid.
135398597	2.3490403 10.351097 -1.5397503 0.30983588 2.5826328 -11.539138 -2.9890559 7.411753 6.9061594 3.967979 5.05812 -8.847302 -2.2375934 11.313598 2.159852 -1.2107384 3.452237 -0.34669745 -18.052351 7.172847 -6.7903733 -7.6951733 -10.644581 -3.654618 -7.6473417 0.31785604 -1.9881966 6.603594 0.15566123 -5.961137 1.1408887 1.5820485 3.6168127 5.264689 10.555096 1.6466811 0.81386083 5.6903906 0.9170644 -4.8309574 -3.9717698 2.670978 -1.3604046 -2.640807 -6.271479 0.39328974 3.1303651 1.0261465 1.3576555 3.1711729 7.180655 -3.6544032 3.923942 5.2668614 5.484167 -3.2574224 -1.246889 -2.718835 -5.81216 -4.4390903 1.0477096 -1.8344989 3.9193547 6.1101165 -4.3662415 -0.6399443 0.34396383 3.8190207 1.553629 0.7943433 0.39919963 1.9530836 -8.462467 1.2409351 -0.33180058 0.57384586 -7.571677 8.090716 3.8597896 3.8339994 -2.3671503 -6.0989485 2.0715637 4.5092344 -2.4770906 -0.54347485 7.703748 2.0947208 5.989197 -6.588611 -2.5462904 -1.9179167 2.2735028 -0.64194393 -3.7533069 0.85364825 4.890225 -1.731647 0.37844813 -1.4371359 1.5878131 0.6204092 -9.129864 -0.6309801 5.2382703 -1.2873055 3.60947 -0.7093617 1.3673649 7.6160884 -6.130934 -1.8127236 -1.1768993 -2.3234081 10.591345 -3.4938686 0.41255575 0.24844712 8.473231 5.64662 7.7546806 -1.0511947 -15.496598 -1.3935143 7.005213 -7.3247457 13.554816 4.60508 -2.0631218 7.705614 3.804254 2.042354 -10.887393 8.80772 15.919463 1.5934495 6.6160517 -0.360674 9.517258 10.422965 1.6480826 -2.8315077 2.0265164 6.809091 11.857019 -3.1151943 -4.4239216 12.743414 -10.318897 1.5747166 8.618693 1.7843363 -15.5099325 -0.9769272 -2.9669294 2.627204 12.08712 7.467603 7.5274844 -6.227758 -4.518494 -1.6294035 -13.392163 -2.8354957 1.4691185 -7.7678347 16.646109 4.818164 -4.635885 -2.89812 2.3374739 -0.2596395 8.650644 -5.496113 1.8705478 -1.8469788 7.2344036 1.7183554 4.8705826 4.579329 -1.9786366 -0.4863279 -0.8626939 -2.6428173 8.170715 -3.2753644 0.15154722 -2.8057578 0.72051954 -4.4967895 9.375728 2.1274145 0.29201204 -2.221365 -3.8040264 5.0297956 -0.68253833 -4.1476336 -2.768476 -0.6152015 0.37861606 -5.1418324 5.9947705 6.065538 4.223168 3.5050683 1.356443 -5.48315 5.344778 5.470837 3.9664412 4.353789 -1.1542743 6.168909 1.0985507 6.6691847 2.5292616 4.7117033 0.6812985 -3.0864444 -2.408425 -12.667439 -3.5458672 1.9620808 -6.004295 -7.364498 -2.6233497 -4.538848 2.9152443 -4.568098 -0.93286246 4.4222164 -0.20508881 1.3792909 -2.8136365 0.78234303 7.5205626 -0.8581277 0.288011 -3.1309426 1.1529264 -6.0750766 -4.2515025 -0.28721616 4.019473 -1.1768118 1.4276078 -3.2753525 0.23121381 -1.6631998 5.536 3.5321913 2.1720145 1.1065667 0.26231793 5.9028926 -0.55228966 -11.558674 -3.2034185 -1.8324374 -3.620705 -2.9172683 -3.170653 3.4731164 -0.792119 -2.4095457 2.4267836 0.30043584 0.7860402 0.07602965 1.459401 4.602451 3.7691925 -3.353737 10.335028 2.697429 3.3334692 -6.438144 -0.5160251 0.38067725 2.4130259 -5.9293823 -1.7086501 0.6790455 2.7018058 -8.392703 -1.4348686 -3.5972395 3.1302845 -3.6418042 0.806733 -3.9705076 8.756069 -3.390891 0.11796746 -5.7312536 -2.3577561 1.6448065 0.05700346 3.1453104	2'-deoxyguanosine 5'-monophosphate is a purine 2'-deoxyribonucleoside 5'-monophosphate having guanine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a 2'-deoxyguanosine 5'-monophosphate(2-). It is an enantiomer of a 9-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)guanine. It is a tautomer of a 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol.
5282743	2.3294384 2.5994377 1.0345693 -5.124403 0.71303463 -3.7902775 -2.5975037 3.7872367 -4.9371076 3.1861377 5.5633626 -6.267868 2.2878184 -2.064641 -0.6554768 -2.8116 0.14866993 3.998334 -7.1422305 0.050221443 -3.1317608 -2.8107805 0.8972939 -10.431721 -2.2878177 5.2597327 1.0887375 7.6998644 -4.603636 -4.4047055 0.2917712 -3.2896302 -0.51622975 4.7081785 6.059111 5.0689435 -2.862582 9.662834 -1.0207789 5.5233135 -1.2147127 -6.08023 -0.5605886 -1.6034105 -6.729303 0.7237405 -1.8195069 1.6046438 -0.6599155 3.988851 5.078395 3.048353 3.5706024 4.304771 2.5508213 -4.9852805 0.32537982 -0.095826656 1.0993847 -2.6683826 -0.8918829 -7.259791 0.4194426 9.401689 3.77513 0.7564026 -0.4505416 -0.42688367 3.0886636 -2.9266915 1.0820223 -1.5698692 -3.927229 3.4641035 -1.6491092 0.1876455 -1.785099 4.9371 2.0348458 1.5684361 -4.9391847 -1.3358097 0.44871178 6.2568297 1.4192908 -0.8808516 -0.105130255 1.2059834 8.253925 -4.456184 1.9935904 4.3863506 4.8834405 -0.523372 0.17761546 -1.1387533 0.5670872 -0.88601387 2.905501 5.1823173 3.8791041 2.5919535 -3.9358346 -0.52549547 -5.9136357 4.58532 0.9153723 1.0715338 2.8837156 6.148603 -2.9534738 3.9083874 -6.822783 -2.7696993 1.0909799 -0.995624 -1.9161658 4.596412 4.7245393 7.607529 8.734478 2.1605926 -2.666655 -0.9104849 3.3016531 -10.790909 5.2833295 8.001927 -0.50599164 4.6362433 7.4611435 -5.780937 -3.990457 3.099191 5.0988955 -1.8318717 3.5861404 1.4452357 10.11488 0.7290954 -4.135934 1.3008475 0.2853757 3.322528 7.58269 -11.95244 -4.760171 7.8134146 -5.4983025 0.63112223 0.95726997 -0.7222279 -4.9947495 2.408171 -2.8380466 2.3509965 3.38107 7.016023 10.711772 -1.1542542 -7.5913835 2.3218389 -2.9974298 -5.119791 5.654607 0.7650563 4.1950893 8.0269785 -3.450631 4.6256995 2.6006675 7.1355658 -0.957065 1.5797777 -2.0418108 0.09436977 9.79266 3.3383296 -8.520472 -8.405431 1.2780371 0.15750879 -4.3302393 0.6885215 5.5315437 3.3035033 -2.70471 -0.06755301 3.1767185 5.970969 2.0798926 8.969978 -1.2771664 -0.49234074 0.30693278 2.2106962 2.574568 4.010442 4.443627 1.4840484 -4.4223266 -0.016900718 2.2465067 2.3673596 0.5359112 -5.8264184 1.3880022 -1.027227 0.8111591 -0.39740855 -3.5264559 0.3289395 4.795046 -7.124831 2.033094 -1.7280494 -4.456775 -2.7331083 5.9160786 -2.866738 -2.5448325 5.576892 -4.9817877 3.880361 -12.562574 2.807574 -4.4024343 0.4916744 -4.118565 5.4645457 0.45273566 1.8748296 -3.6376853 -3.048586 -0.0073105693 -0.30219755 7.3623652 -0.6361087 -4.381457 -0.20609243 -1.6581492 -2.301313 2.0217369 -1.2623641 1.6819342 2.7790613 1.4422661 -1.5488183 -3.613222 5.721267 4.859219 -0.57489896 -1.3979703 1.9056011 1.0546156 -2.8251257 5.349027 -5.098361 -4.9754143 -3.9194462 1.1261519 -4.257727 -1.6565037 -3.5094721 2.8298469 0.6848481 2.5605948 -4.9607663 5.3400383 -2.3385458 -3.854015 -3.285717 1.1928434 2.6342123 -1.0208123 8.050725 -3.1283956 -2.099417 4.857676 -3.441354 -5.207918 0.92713 -1.86346 -1.5453715 4.9968524 3.5448403 1.5673479 -1.1298163 4.3592663 5.0373316 5.6922684 1.1940552 3.414855 -0.34354225 2.1123726 -4.596904 3.9745364 -0.23210236 3.248835 4.026358	(E)-hexadec-2-enoic acid is a hexadecenoic acid having a trans-double bond at the 2-position. It has a role as a metabolite. It is a hexadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of an (E)-hexadec-2-enoate.
91886017	-2.995581 8.294847 2.844603 -1.6829153 0.51991093 -20.4995 -1.079 0.2544828 8.303126 2.8634355 1.6182477 -7.03266 -7.5035415 9.9783325 6.007741 -2.3907216 4.5806894 -6.0511236 -23.036394 11.823897 -6.4590197 -11.77709 -7.477537 -7.9386797 -7.4724436 1.5829899 0.36990523 7.6277323 -0.048119225 -4.6143684 1.6186864 -0.106815934 4.891293 8.929986 13.387439 2.1294355 -3.2872255 8.515806 2.4825354 0.044524394 -10.238963 5.326456 -1.7478645 -1.9002768 -1.5547643 -2.4025054 2.2079983 2.6667223 -0.9910821 17.306717 8.446301 -2.2394338 8.331308 1.8151221 11.11378 1.3646083 -5.013274 4.5197716 -5.016807 -1.4941002 1.78669 -5.7892075 -1.7507246 5.226075 -5.32588 -0.09931019 2.706833 2.8915992 -1.0829823 -4.3384023 1.0596025 4.829964 -7.2401266 4.856422 -0.716714 -7.1279044 -16.235935 12.533138 1.3790642 5.527882 -5.6444426 -8.813733 -3.6437218 1.8126307 4.232737 -2.9383717 5.4418273 1.1874092 8.8517885 -4.056265 -1.765162 -4.247235 -0.9736696 3.3480613 0.56995225 -4.393936 6.765683 2.4667566 -1.7750493 -3.5482864 5.8131943 -3.3321705 -12.798886 -1.2891127 9.230002 5.4894094 -1.1617517 -3.1894214 1.54016 4.115691 -6.4721766 2.432196 1.4255044 -2.889859 13.895702 -9.159393 -1.4610593 4.998484 8.90218 7.156048 8.275646 2.2832448 -10.615506 -4.2478037 7.9703526 -18.54887 14.470316 8.430181 -11.686728 6.0107207 0.9978882 3.2081418 -11.502831 12.167868 20.227531 6.6187367 3.5956244 -3.6644099 12.217276 12.193798 -7.7617106 -0.22044054 2.7109122 4.031144 22.173443 -9.280596 -6.943308 11.9215 -10.958237 3.7511 11.849634 0.45598328 -11.395379 2.992694 -1.0807997 6.691677 16.331518 6.4544477 15.558202 -7.228362 -15.885182 0.8552779 -6.9065976 -1.0220721 7.704954 -3.7210963 27.947968 8.592803 -9.934085 -2.227697 7.068274 8.2564125 8.751371 -2.4997241 -0.4554612 -0.7103896 11.347265 9.123845 -5.5380945 -0.28202996 -5.530576 1.8094262 -12.072302 -1.2408019 3.042947 -3.457133 -0.6666133 -6.2012024 1.0755411 -1.0822928 8.265314 2.4336963 3.0440624 4.687301 -2.2176106 4.622352 3.7174327 0.27034605 1.1826104 0.7352498 1.0540365 -4.035143 5.451924 11.966546 4.5165114 -0.1797233 -2.934014 1.2001133 2.6178055 8.188952 0.1844841 0.35009465 -6.07069 -2.678972 -0.5643084 7.2234893 -3.299908 1.4843808 4.356485 -6.7273064 -0.34241214 -6.318706 -3.9336512 6.1218123 -5.7903247 -8.192947 -4.049872 2.0470862 4.457476 1.5157907 1.7213988 7.124788 2.6391692 -0.17409252 -3.5311127 1.1358912 7.5876303 -0.551715 -10.394688 -5.0362062 -3.3456259 -3.5957613 -2.1546252 -0.645092 5.5487204 0.09199266 3.0612106 -5.814492 -3.753494 -1.2945375 2.5701318 4.633997 -3.642889 4.0451665 3.90352 7.631759 1.2051466 -14.002005 -4.4759107 1.2224689 -7.764612 -5.879563 -0.15714505 1.7472584 -1.9432919 -3.9944754 4.359421 3.888329 6.898313 0.6351223 1.5078568 -0.5194155 1.4832574 4.6363854 16.570385 9.546838 0.6467608 -3.3131998 5.6761823 4.3900476 -2.7755392 -7.0362496 -1.2850097 2.755499 8.999969 -8.104918 -2.2554657 -4.2823987 11.865406 2.7347536 4.2110324 -4.135307 17.295029 -2.5511308 3.8484104 -12.855975 -1.429045 -4.521632 7.6549864 5.449838	Beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe is a beta-D-galactoside that is the 4-methoxyphenyl glycoside of a disaccharide consisting of a beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It derives from a beta-D-GlcpA-(1->3)-beta-D-Galp. It is a conjugate acid of a beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe(1-).
56671987	4.7187395 6.2623835 -1.2048329 -5.4052043 -6.6435714 -7.692451 -8.649581 0.6166638 2.8133898 8.752682 10.909864 -5.043068 1.3280389 8.358944 2.479017 -1.4082493 12.078611 -0.6485619 -13.600288 4.513602 -1.4355806 -13.157462 -11.564163 -2.6746812 -9.642731 -2.067361 1.1306183 17.758709 -0.8268434 -7.154936 0.5959315 -2.8806274 -2.0840187 6.4522076 11.890246 0.38202426 0.12890911 9.3854 -0.44434988 -2.1623306 -4.750276 3.826623 10.069056 -6.7223287 -1.8260369 -5.182901 -0.36023962 -1.9022251 -2.2919078 5.5474987 10.463936 -6.3806677 5.368813 1.9025296 4.721728 6.448464 -5.272872 3.7490542 -3.328738 -1.3249569 6.208264 -6.666546 -3.210586 16.141325 -3.2991645 2.655278 4.79846 1.6814241 6.8070393 -0.28155822 -3.1722875 3.1381843 -10.390639 1.6852465 1.3729097 -2.204411 -7.6411824 14.604562 5.2091484 8.627131 -7.442084 -1.5319713 1.2818117 10.463506 1.1479051 -9.103439 5.4714293 -3.3200665 18.721285 -5.050161 1.5978297 1.9936554 -1.4042004 2.9314854 -7.4941053 3.8787367 2.917644 1.8886759 -3.022024 -2.7296846 6.310094 -9.750163 -11.633535 -3.4241195 3.3489282 5.794307 -3.080087 -12.237282 -4.5800934 11.343677 -5.243964 1.78566 -1.6265583 -2.251592 9.110345 -5.0180225 -1.6278273 1.945799 5.8103657 9.273795 2.0194783 1.3778942 -2.7516727 -1.4689068 6.5726194 -16.468319 13.496317 5.7268357 -0.6116877 10.520101 5.3502493 1.5236769 -13.168639 8.94503 14.347115 5.049142 4.2380195 4.323747 15.020871 9.653225 -3.0908504 1.2237257 -2.6532924 2.9596553 3.2655172 -15.81407 -6.709853 7.4174137 -7.5953813 -1.2825818 -4.6657505 1.0406846 -10.928121 3.5598025 4.543812 -0.04575555 8.008238 7.9807086 10.244908 -5.506663 -10.673143 4.2213397 -4.44746 -8.409701 -6.5257063 -2.5481677 15.908988 7.9126782 -13.241892 -0.32720882 3.0783722 10.048205 1.8016789 3.6599128 -6.2406096 -4.785184 4.2614727 8.186177 -4.5459113 -1.3169094 -2.052956 4.3396215 -13.177512 -1.4594474 3.7305193 0.2964812 -9.6567745 5.373977 1.2227824 2.6794634 9.166238 9.135203 2.9641945 -3.586018 4.6126165 -0.63478136 11.856157 -1.1344857 2.5979893 6.309976 -1.1036698 -0.7012006 3.0765104 10.538041 2.6236556 1.5919946 6.835902 1.1391813 4.7441945 7.608483 -0.18393523 -1.4831542 -0.04270439 -11.290196 3.0470705 1.8965681 -1.7569729 -5.0858274 2.359052 5.8021526 4.1649785 -1.2267742 -5.9070873 2.7993462 -4.378509 -4.2794094 -2.7173421 1.9057508 2.2698512 5.045013 1.6031877 1.2289996 3.7447834 -5.113402 2.9405737 5.4934525 3.5019536 -1.8769358 -6.8731284 -7.6773276 -4.1651416 2.5310028 -6.046906 1.5746105 -4.9150987 -5.6842346 -0.44955838 3.86407 -7.242415 -5.828758 4.126274 1.8184344 -2.0014567 1.0904722 -0.8176129 3.4235384 2.561179 -3.7877421 2.3531332 0.012330741 -5.244107 -1.9768578 -3.6483064 -1.7115601 -3.3788443 -2.1943 -0.25006926 -0.8923799 4.7156425 -3.2945302 -1.0800287 -4.164422 -0.09814121 9.357389 8.06718 -2.1775384 -4.7046275 1.2939348 -3.204846 -3.4492645 -13.969478 -2.115457 -3.7065697 2.8934035 1.3800163 -4.518759 -6.1520257 -2.173419 7.4350233 4.7424097 6.6288548 1.8952721 12.7670765 1.4686564 -1.5501763 -13.798065 3.9777892 -1.2815468 2.5729973 8.932173	Ajugacumbin A chlorohydrin is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, an acetate ester, an enoate ester, an organochlorine compound and a tertiary alcohol.
52931133	5.994245 9.776325 3.9626563 -11.940654 7.2799873 -10.079777 -4.6940017 9.658244 -9.63921 6.475584 13.953847 -13.708175 2.7298663 0.054846823 -0.7591953 -8.532361 -3.3291118 8.2294035 -20.809874 1.1092592 -10.5668 -10.61843 -1.9901638 -19.37329 -8.632993 14.052536 0.94695526 16.068682 -10.36131 -12.414763 1.3469248 -9.58055 -2.683067 10.236334 14.11008 11.929739 -6.9942894 25.201004 -3.9950562 11.336381 -4.957016 -14.585527 -3.1870182 -4.6286335 -18.75495 1.8604884 -0.18819332 3.0334024 -1.010834 7.5227933 14.708992 4.2715173 12.500353 6.9839554 11.361974 -13.153013 2.8511374 -1.2815917 -1.5632484 -8.745469 -1.1589136 -18.686153 5.78907 20.470469 8.87879 2.525625 0.896386 -3.9395604 6.6213603 -6.0541763 -0.50186473 -1.0167141 -10.037452 9.933149 -2.5032058 3.7848825 -7.21887 9.098747 2.568509 5.241665 -11.294989 -2.6775491 0.593374 11.71344 2.0897427 -1.672082 7.9290786 5.905063 21.759472 -8.238552 1.5217624 9.770079 10.900765 -3.5149603 -1.7307166 1.671651 5.7458644 0.26649177 9.403413 13.210956 10.413571 8.864017 -7.148583 -1.1569498 -16.005608 6.6361303 1.9286695 -0.4491036 8.096499 18.342588 -12.455648 5.684889 -16.812876 -3.3501582 6.5511565 3.3087797 -4.8209567 6.9971166 10.328707 15.658541 22.085438 4.9465747 -13.549344 1.1310683 8.483546 -31.423466 17.200054 22.283607 1.3037297 14.057344 19.282259 -11.429429 -8.584572 7.966429 12.573133 -3.1479943 8.894085 3.2360725 24.978811 0.2883896 -10.0548725 2.7326777 2.1383855 9.119335 21.69352 -25.890537 -5.6625705 21.216084 -15.958669 1.4816244 6.9737825 -0.3086201 -16.36321 4.787792 -9.607626 7.2444987 8.087839 19.59486 26.66308 -2.5484867 -16.097408 7.5386376 -11.984851 -13.405091 16.009672 0.06729987 9.987565 16.65495 -8.7853565 12.769229 9.821176 20.110868 -0.9983593 1.8379741 -4.584694 -1.6102704 28.86415 9.8955145 -18.57602 -23.10065 1.8923243 4.353471 -9.918543 -2.0100524 13.365879 8.002249 -5.753925 1.4340286 7.786226 14.452611 8.062367 24.04093 -4.243297 -3.6229622 -0.35744712 2.0285497 1.584052 11.120107 7.2917495 2.3356423 -11.578932 -2.9372268 5.867564 5.291504 6.110696 -9.204647 0.853484 -0.8065606 3.430722 2.4802778 -7.148517 -2.437471 6.936688 -14.035466 -2.299725 1.3276322 -9.732479 0.07144666 16.640821 -5.770907 -5.948916 10.28221 -8.545231 6.099526 -28.81481 0.3749317 -10.394161 -0.71807414 -8.373338 12.164328 2.1995945 5.261869 -9.043366 -9.116471 4.29141 -0.6032803 18.681995 -0.72425944 -9.791767 0.1829751 -0.9120847 -3.9490728 7.0712357 -7.145185 8.754103 6.0043917 2.1149933 -3.8296294 -5.4192414 13.065033 8.434638 2.5919242 1.4079001 4.137561 2.4344094 -5.069538 10.211175 -11.519176 -11.619195 -8.690791 6.1084595 -9.529626 -2.515565 -9.568365 13.894835 0.015871137 3.3646607 -10.060029 13.842184 -6.390032 -8.938769 -4.923813 4.757478 2.395191 5.1629367 19.416233 -5.588842 -7.98496 11.998877 -6.942027 -5.5662403 -2.5208018 -7.029155 -0.9998646 16.064907 6.2594175 4.1486177 -2.074816 10.401257 7.8671174 16.20083 5.681676 11.026647 -4.189929 8.286075 -12.6714 2.6190617 4.76083 7.9432454 8.991306	N-(hexadecanoyl)hexadecasphingosine-1-phosphocholine is an N-acylhexadecasphingosine-1-phosphocholine in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It is a N-acylhexadecasphingosine-1-phosphocholine and a sphingomyelin 32:1. It derives from a hexadecanoic acid.
10618	-1.3083656 3.3583076 -3.3702037 -2.6930368 0.00022469088 -2.3192308 -4.461294 3.564743 -1.821065 1.012053 3.8383336 -4.4037323 0.82197696 6.8423033 1.6493675 -3.3379414 3.328206 0.5919127 -5.649953 3.6139653 -2.8447762 -0.67770445 -2.243433 -2.6505227 -0.12175604 -2.6082187 0.7405939 3.9168441 -1.9776073 -5.4190583 -0.12344746 -1.2350616 1.3049529 3.521748 0.2695399 4.4737744 3.5290606 0.4778773 -0.95615214 -0.16387527 -0.73887175 2.6873724 2.0103498 -2.5493555 -2.7279143 -0.5087602 5.80597 -2.6746151 1.0371627 1.113012 5.1181464 -0.4598171 2.001175 2.3188305 -2.8657174 -1.688182 -0.51532555 -3.5129917 -4.547979 -1.3947836 1.9849391 0.3491314 1.0226085 1.8096807 -1.9779203 2.1763046 -1.3192314 1.7898843 -1.9998834 2.3593094 0.3949994 0.8381702 -2.9024837 -0.30916113 -1.8153715 -0.98269916 -2.0400743 3.4488955 5.0896263 6.3786564 0.77874064 -2.28444 1.0091678 3.632951 -2.2477322 -1.465394 2.1882806 -1.8414768 5.810513 -2.7366297 -2.9540973 -2.8441384 0.9002561 1.693074 -0.20305645 3.881105 0.087378874 0.819398 -3.491681 1.2492408 -2.5731413 -3.4630735 -3.8120453 0.3455128 1.795512 0.13899383 1.7682664 -3.3827512 -0.7306876 1.9020014 -1.3090037 -2.9337769 -3.8504577 -3.1735208 4.3967066 -3.2126985 2.7957978 2.1146128 0.27051178 4.155233 0.6549508 -1.8073848 -2.6745367 0.21459906 5.008794 -4.213274 5.135364 2.385591 1.3757775 2.8428085 4.656437 0.6799233 -6.4808807 3.0290475 4.8472958 0.539604 -0.7923386 -2.2894018 1.5740653 5.678777 -1.1331629 -0.9988538 -0.59170526 1.7302816 7.2425895 -3.4773996 -2.645662 3.800845 -4.2419424 0.25693214 6.0824046 -4.120408 -9.358029 1.865609 -1.2448807 -3.0594714 1.6276091 0.6036802 1.1461986 -5.2432356 -1.2674646 -1.0883381 -7.467201 -2.1046438 2.985683 -3.4434116 7.980619 4.016765 -3.190949 -3.392389 0.18682894 -1.4472854 6.328727 -0.06681523 2.0496976 -2.9834394 2.6728094 1.9592123 -4.131359 0.41819987 5.9629736 -0.05512273 -1.4825891 -0.27110076 2.5317914 -1.1644084 -4.6641917 4.274161 -2.3226426 0.014865495 5.919656 -1.8049875 -0.7859694 -2.1584766 -2.252292 -1.707719 -0.16729733 -1.442 0.06468266 0.73034406 2.2454712 -6.704692 0.27602986 1.6006312 -1.0608293 2.4716754 2.4230788 -2.9238937 4.7700562 2.287412 0.5810107 5.4328218 1.4478887 4.5152564 2.3362658 1.395277 -0.87118095 2.7325866 -3.0973475 -2.039603 1.910521 -7.5411615 -4.5157905 -3.00593 -5.0078096 0.29963666 5.057395 -3.1251025 0.573914 -2.730929 0.3597223 5.7970934 1.0176988 -1.3654938 -0.8857226 -0.838207 -2.0516574 0.3050064 1.5746409 -0.32903573 0.28833902 -4.517148 -3.4679973 -0.4397797 -0.36743426 -1.2592555 3.0932608 0.14413333 -4.167096 1.9389042 2.2531805 5.452803 5.0250416 -1.718269 -4.6152596 -0.18225726 2.4928203 -2.601567 0.80573136 -4.4336033 0.015980676 -1.4921854 -5.3269243 1.8498578 -4.762232 0.29429525 -1.2644222 2.1229413 0.7812327 4.1400504 3.3769128 -2.6449947 1.3530821 5.4510007 6.2648373 -4.7064514 2.6334248 3.951711 -0.7801316 -0.9057607 -6.0920467 -3.3784995 -4.1743846 5.246488 3.3468297 -1.5911751 2.1370182 0.2811805 2.2858407 -0.589467 2.0390725 -0.06349989 6.568425 -3.4789417 0.3907367 -5.0643444 -0.14337277 2.7768805 -0.25531876 2.5029078	4-(methylamino)antipyrine is a member of the class of pyrazoles that is antipyrine substituted at C-4 by a methylamino group. It is a metabolite of aminopyrine and of metamizole. It has a role as a non-narcotic analgesic, an opioid analgesic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a peripheral nervous system drug, an antipyretic and a drug metabolite. It is a member of pyrazoles and a secondary amino compound. It derives from an antipyrine.
70678677	-1.9394546 9.18562 6.8987546 -0.88124907 3.014552 -27.402855 0.38351247 0.72955924 13.696274 8.087411 3.857485 -7.5896053 -15.231692 8.26741 7.870504 -3.517924 3.5183518 -8.858575 -30.14797 15.163827 -13.773125 -18.614336 -18.711222 -6.3193803 -11.127109 8.528866 2.3471584 8.080029 3.29246 -5.8466334 4.0348473 -5.326832 2.0833647 13.292115 27.495224 -3.9345207 -7.780638 14.974488 2.3889563 -3.4025064 -16.920527 -3.212258 -4.1726837 2.7475162 -3.43826 1.1227765 0.63286865 9.101814 -2.6390233 31.15143 14.353734 -8.174323 17.433681 1.522681 21.391815 -1.8887118 -7.439164 11.333144 -9.108559 -0.47105747 6.5436606 -9.555277 -1.171685 9.743064 -9.057588 -1.961736 3.143018 5.6690483 0.30092543 -10.940101 -1.0841905 6.0857177 -12.651973 4.7000194 0.00179961 -8.29072 -25.79015 15.849982 -1.1414407 6.963329 -14.166992 -10.467264 -4.8126907 6.5241747 5.885557 -6.367003 16.133694 3.532065 9.323825 -1.4432889 1.983056 2.1794932 -2.1808033 1.8470773 -8.470974 -7.783035 8.46716 3.813663 1.3688196 -9.935735 13.201157 -0.39927143 -19.386452 -0.80722654 17.704979 4.621618 1.1080273 -2.1141195 2.1843104 4.764285 -10.964803 6.747857 7.0774145 2.0243134 26.168238 -14.356525 -4.0865765 3.5759957 19.447922 9.126494 17.81373 4.7060447 -19.73074 -5.4363256 9.663949 -29.769295 24.374039 9.738145 -17.320326 7.4860387 1.697769 6.338575 -15.247467 21.049612 28.369396 7.053254 11.860044 -6.557749 18.828318 18.0736 -10.241154 -1.733575 8.238002 8.462717 28.315327 -4.292719 -5.5839977 23.283678 -17.996706 3.6481633 13.5358715 11.0437355 -14.866368 -0.3901164 0.55735743 9.198803 27.862278 12.848797 24.031475 -4.2669377 -24.824516 2.027048 -10.558401 0.71976864 8.605211 -6.859572 35.382824 9.959104 -19.075127 2.3974223 10.478786 15.750747 8.978435 -6.2700562 -2.496244 0.31052473 15.395943 14.877042 -0.6370709 -4.954643 -14.136744 6.7674384 -11.095494 -1.8875105 1.041657 -9.053104 3.908851 -13.538804 9.583827 1.3972504 7.392274 11.760763 -0.50366044 11.325083 -5.2706513 11.389759 -0.44890457 0.4371854 5.887837 7.676867 -0.81641614 -0.8935785 8.94022 17.510082 8.831107 -1.1852624 -2.8344536 1.9547482 -1.8512799 13.214082 1.5540843 -4.840253 -11.444448 -7.2750344 -10.059709 10.428353 -0.87239057 0.6520168 5.7080646 -11.061085 -3.3369076 -2.1860168 3.1624482 13.130878 -5.013851 -16.414713 -17.919235 0.62600636 2.546489 10.007964 -1.5702374 3.2133148 4.6325145 6.1704555 0.19460164 0.082349256 16.916521 -0.94737834 -15.164621 -3.7393067 -2.4271984 -3.041847 -1.8201439 -3.7881925 9.793396 0.62515897 -3.8975534 -8.149863 -7.585307 -2.5504463 5.045047 2.6060457 -7.934355 11.654082 12.862301 13.23543 -1.4786335 -29.383694 -4.069474 8.897118 -8.615781 -4.8217516 4.5837545 -5.336336 4.435329 -5.595213 9.7857895 7.8336225 16.427359 1.9595467 -0.71782506 1.1831613 0.43088868 -1.9756689 22.673477 13.956251 1.3821628 -11.473505 7.119501 7.1105323 4.1669755 -6.86877 -0.76167834 0.94485515 15.464692 -15.573903 -11.646494 -5.995414 17.693771 5.864385 4.786629 -10.059056 23.094263 -3.8071475 4.139798 -22.874144 -3.6334984 -8.950105 11.275033 3.592489	Neomycin C(6+) is an organic cation obtained by protonation of the six free amino groups of neomycin C; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neomycin C.
444212	-0.5337283 1.5067196 -0.33899203 -1.6248293 -2.5629945 -5.2588115 -0.064703256 1.6009219 -1.4121203 2.0609574 1.3834324 -3.133226 1.3138113 -1.7255619 0.3287956 -1.3082546 2.3991756 -0.5067469 -4.623034 2.603003 -1.0298612 -4.0929737 -0.448123 -6.16935 -1.5840764 0.7578082 2.053775 4.637055 -2.2082133 -4.172953 -2.2649214 -1.1431209 1.6752237 3.7191298 2.049275 4.044912 -0.5109246 4.0600667 1.7983336 4.909016 -2.5268242 1.8025591 -0.0426311 -0.6535255 -3.2271442 1.6244634 -0.029873148 0.039476603 -1.5973414 1.3958551 3.1533155 0.91140133 0.5977676 3.4193866 1.7451369 1.1071717 -0.21908966 0.6338997 1.025148 -1.8789625 0.8185547 -2.6371174 0.67633975 3.153349 -3.5598874 1.9215147 1.8666288 1.3666577 2.289401 -0.5457743 3.6145744 3.4488337 -4.1872916 -0.3735206 -1.873607 -2.497311 -4.350257 1.1863875 1.3836884 2.5171611 -2.3116143 -3.5104198 -1.4028167 2.9005888 2.5060565 -2.71305 -4.017691 1.6544573 1.2497209 -0.10232814 -0.4595083 0.20663077 1.7765951 3.5596356 -0.9577161 -0.100155 1.126442 -3.3936787 -2.3475232 -0.801933 2.1991932 -1.5060601 -3.1055455 -3.0304868 -1.658086 -0.12143272 -2.8069892 0.029043596 0.22989777 2.658329 0.070974275 -0.34115082 -3.9854987 -1.7808553 0.093972564 -1.0550302 0.57474804 4.0869517 0.67050093 3.5479805 1.2986093 -0.40055126 -0.3600413 -2.214361 0.5237988 -2.744609 4.501364 3.8091183 -2.4500136 1.1738626 1.6705645 -0.064881235 -4.5256486 2.706374 3.8748388 1.0137565 -0.6376013 -0.23637341 8.091895 1.7534258 -0.859574 0.2416174 -0.9617967 3.4783907 4.623805 -7.0214024 -2.9784474 2.4596133 -0.47851253 1.1736462 -0.26115987 -1.3315798 -3.0724962 0.87406313 1.5132599 1.1853602 4.3864613 2.297502 4.963732 -1.7091905 -6.4091687 1.1998978 0.56813663 -2.0857284 0.05348009 -2.8849833 6.1474185 4.1602774 -3.3383877 0.549022 0.020670652 2.5041192 2.5989735 1.352807 -0.53102493 0.17257366 5.7688346 3.4656258 -2.103788 -2.504039 2.8294127 -3.1551218 -5.543322 0.800869 2.2845645 1.5016954 -4.4966936 -0.11674205 0.38871688 0.62109053 4.5832615 3.1386096 3.1428773 -0.90422887 -0.99039114 1.5011796 5.424419 0.9324132 1.4714935 -1.0198137 -4.373263 0.62341 0.45580572 3.4546847 -1.8456726 -2.0110598 3.3007445 -0.28097573 2.2581937 1.755883 0.45568597 1.4619025 1.4381 -2.2354553 5.6716714 -0.8906863 -3.3648295 -3.068233 4.244707 0.17689185 -0.51321244 4.36528 -4.573595 3.5456586 -4.6090236 1.786897 -1.4875116 4.592613 -1.5032723 1.1543856 1.3990626 2.3223555 -3.3027623 -1.3368073 -0.24934775 -0.095900595 1.5301464 -1.1747656 -4.769319 -1.6122737 0.30017692 0.98602647 -1.8018041 0.5411589 0.5264186 -3.1700964 -0.28546828 -0.091720186 -3.3190703 -0.7006102 4.71881 0.7037463 -2.0212905 0.8958497 -0.7043819 -0.84353155 3.8537893 -1.6076571 -0.027084142 -2.179045 -0.1508372 -5.2550855 -0.4013578 -1.4474221 -1.4070792 1.0593091 3.4854167 -0.55919844 1.3977125 -2.7783515 -1.8426661 1.3095579 3.7426577 4.029896 1.2614684 1.7138324 -2.6635852 -1.0730286 -2.2802715 -0.80494314 -3.9573102 2.315517 1.8210771 -1.6569567 -0.015000269 -1.1258404 1.2498567 -0.0753668 1.5732205 0.28159064 5.7434535 -2.308779 1.4663272 -1.3886116 -0.64496726 -3.153234 1.3315893 -0.19443241 5.1433053 3.074954	Trans-aconitic acid is the trans-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a trans-aconitate(3-).
90658959	0.45322526 0.91542494 2.2478075 -2.771502 0.6620333 -4.5919237 -1.0718799 1.2653763 -2.3710213 2.539045 3.3953786 -4.209816 0.15924473 -0.87171996 -0.80236363 -1.4622232 -2.35176 -0.26550764 -2.9106505 0.8497041 -5.0629826 -3.1148908 -3.444404 -5.889279 -0.8205442 4.275221 1.178157 3.4262836 -1.6188428 -3.6487978 -1.2351134 -3.7626023 -0.5345539 3.7631626 3.4018323 1.4339966 -3.0463774 3.9929445 0.726009 4.753624 -1.0816555 -4.547679 0.41169456 1.5417228 -3.3939989 0.5394143 0.5701637 0.76807207 -1.4813262 2.6214674 4.2925706 -0.37815312 2.5688694 2.6584806 3.0841453 -2.0504317 2.1488888 -0.2702942 -1.1086378 -0.4560465 -1.0800302 -3.3321898 1.2995106 4.5447793 -0.9886354 0.8993494 -0.0013174117 -0.15711291 -0.20938028 -0.54721326 0.3714129 1.1994183 -2.5640633 -0.0307094 -2.3170686 -0.18530436 -2.0979578 -0.71477145 -0.8915863 1.2445292 -3.2460132 -1.0007155 -0.6489597 2.6120594 1.2967294 -2.1365528 0.42895323 2.5059948 0.60328186 1.3576632 -0.38933548 2.9403424 0.51266676 0.7406371 -2.1057642 0.13536751 -0.39937449 -0.7392956 0.11349182 1.2917444 1.152792 2.3720002 -1.0293877 -0.5269049 -2.2233276 -0.08720803 0.55433124 0.055628717 0.060471788 3.5248997 -1.6501567 -0.86871994 -3.1890292 0.39756736 0.95108277 -1.6631442 1.0300101 0.39112952 3.7630336 2.444943 3.3299334 1.3028786 -2.4388316 -1.0140862 0.65890384 -3.78779 4.4433074 3.964502 -0.17082456 0.36129937 4.358287 -0.7532415 -2.4229565 2.693907 0.7602491 0.05845467 0.8179849 0.15385284 5.5069385 -0.27805573 -1.3617122 -0.27465284 1.7246485 4.712302 5.112599 -3.1047373 0.066063404 3.6850522 -2.2050285 1.1241505 -0.5445829 1.4621618 -3.4752162 -0.13968518 -0.10350107 -0.37978742 1.5968733 2.5893288 3.666697 -0.40640882 -4.8533387 1.9152787 -0.9159918 -4.1781073 1.6022286 -2.8248959 2.4395335 3.2492948 -3.4990432 2.9641373 -0.06806351 2.8538482 -0.76018703 -0.29918543 0.7649902 -1.8066466 5.507021 2.4677107 -3.1008728 -6.5364504 3.4651809 0.552156 -1.5275744 0.43042642 2.3137088 0.5524041 -2.987437 -0.66559625 2.54082 3.7505827 3.3590994 5.2993355 -0.93641984 -1.9308305 -3.5323715 1.3313993 -0.8935225 1.561907 2.585197 -0.46544743 -3.6241841 -0.6911841 1.0018908 2.3927162 -1.0202775 -1.6543247 1.662927 0.33252054 1.5259143 1.1571776 -2.1234372 -0.448123 0.36469096 -1.3949497 1.8593938 0.8458991 -3.7733026 -0.44427583 2.1684783 -0.33486804 -0.25365853 2.616151 -1.5846719 1.3049986 -7.166813 -0.071678415 -1.1365172 -0.7074401 -3.1551197 3.2773879 -0.16063054 2.5491965 -3.2659192 -1.8174741 2.0509274 -0.23365031 3.4477952 -0.4091426 0.45967653 1.4638804 2.2645364 0.5417571 0.80807626 -1.7548561 0.9827606 -1.4665165 0.87506396 0.0157893 -3.2815716 2.0824761 2.9902685 0.5354852 -0.25383884 2.201466 -0.50736433 -0.31970572 3.241152 -5.3861556 0.031428397 -0.80627483 1.8631427 -1.9058862 -1.0640506 -2.3606176 1.8398969 1.7213246 2.9728076 -0.55116415 5.858655 -0.5881607 -1.6630658 -0.7751361 3.106894 3.7137039 3.482143 0.38949788 0.82922715 -0.9590078 -0.74666405 -3.289742 -1.8341238 -1.4556688 -3.1931055 -0.28615332 3.929986 1.1000881 0.14270234 0.6115952 2.528143 1.0107125 6.6216397 2.117543 1.9768736 -2.1993003 0.048402593 -3.255806 -0.034938745 0.33120725 3.3767586 0.78714675	L-dihomomethionine zwitterion is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihomomethionine; major species at pH 7.3. It is a dihomomethionine zwitterion and a L-polyhomomethionine zwitterion. It is a tautomer of a L-dihomomethionine.
15541	-2.0693717 3.542469 -0.5245935 -0.020240009 -0.46825278 -8.111442 -1.4213011 -1.4827462 6.4863577 2.7623105 0.6465048 0.015294448 -5.1760845 4.772186 2.6388326 -1.0833095 6.147026 -4.9514494 -15.154492 6.9004836 -3.6375391 -12.887539 -10.457074 -0.12411399 -6.4262 2.1251225 1.0716484 4.2337775 0.8703056 -6.308553 3.5903986 -2.7393765 2.1405299 8.119237 11.528212 0.17685959 -2.6720116 7.0461135 -1.2530162 -2.2471464 -6.6661873 4.537021 1.952201 -0.2139737 -0.65704983 -3.621428 1.6515025 1.0281764 -0.91842586 12.246091 5.7638206 -3.6043859 6.7584844 0.045576096 7.903452 3.7258713 -2.701834 7.865947 -3.128664 -0.06923927 5.650759 -3.388603 0.95448434 8.263242 -4.0514107 -0.23244259 3.208751 5.6658034 -0.6111273 -4.2365913 -1.5764629 2.7203588 -7.684909 1.5626044 3.0346608 -2.754393 -8.144912 6.980712 1.559022 4.721307 -7.7592115 -2.192671 -1.8265516 5.3212414 1.35806 -4.935657 5.008338 -2.5786977 7.1808376 -2.22731 -0.7946118 0.9755687 -2.1681325 4.0095744 -3.269207 0.947392 3.3236504 2.0846548 1.0655118 -2.283167 5.0148063 -3.8598793 -9.457847 0.5552751 8.696217 3.136438 -0.9073233 -2.6381326 -1.5873955 3.108907 -4.6944585 1.7819778 3.0403538 -1.4459171 10.58575 -7.36113 -1.2187276 2.4479806 6.2818465 5.0837035 2.5992932 2.7052684 -5.967305 -2.9983644 7.8050256 -12.368016 12.133429 2.7140143 -7.101942 8.173789 0.20917505 4.1942344 -10.007506 10.884703 15.027199 0.6446626 2.9946427 -1.2911581 8.871189 10.392288 -1.9729692 -2.575932 0.34297603 2.6100764 7.424919 -3.1389894 -6.0611715 9.368323 -8.738379 -0.4788347 2.796916 2.176093 -7.3024626 4.4559073 1.1293021 -0.8763466 10.788562 3.1221018 7.674548 -5.779917 -10.131353 0.1761469 -7.6649837 -1.6755694 1.9707211 -1.6287246 15.792391 7.07796 -9.174129 -3.6389787 3.5312765 5.7318053 4.825081 -0.66416013 -4.0408626 0.17289683 5.55334 8.718056 -2.2602873 0.59393156 -7.502221 1.1438425 -7.2011395 1.3911406 1.0208573 -2.1504817 0.45657215 -2.719739 2.7007551 -0.70530975 4.132246 2.5105586 0.5652481 3.459308 1.873032 2.1014776 3.7018719 -0.34713244 2.8109174 1.7624682 1.8668327 -2.9233363 3.963098 10.51427 2.6407437 0.15991393 1.3403423 0.45573398 1.2726614 4.412981 1.2153949 -1.8508457 -3.5962117 -4.2680764 -1.9261242 5.2984257 0.52424324 0.45014954 0.57616866 -2.0780714 -0.11756129 -4.943352 -0.57730716 4.952521 -3.0298676 -6.927426 -4.4529777 0.3529513 2.136652 2.958445 -0.9169533 -0.34254962 2.512708 2.990153 -1.4332612 0.5458487 3.1240923 0.5465523 -6.3674297 -4.6414 -1.6346047 -2.5778122 -3.8366492 -1.3089185 3.9765995 -0.95538425 1.6572902 -3.3848166 -2.8458157 -4.3294244 4.1016808 2.4075084 -2.6083953 5.2027783 2.541336 4.7325444 2.6913633 -8.096654 -2.1255043 3.3543677 -5.812964 0.29294562 -1.470748 -0.81508684 -1.8397938 -2.9059262 3.5089092 1.3570484 8.063387 1.1696762 2.000496 -2.7326343 0.3926684 2.2985854 9.249511 2.914318 1.165904 -0.98833257 1.4446399 3.0116951 -5.2217793 -4.0022 0.7791408 5.19112 5.5189447 -6.7539506 -7.5138063 -1.5851978 8.495984 2.9044418 4.072804 -5.933465 13.792127 -1.5855026 -1.533998 -12.309246 0.5559733 -3.711121 2.5902019 3.9425626	Spectinomycin is a pyranobenzodioxin and antibiotic that is active against gram-negative bacteria and used (as its dihydrochloride pentahydrate) to treat gonorrhea. It is produced by the bacterium Streptomyces spectabilis. It has a role as an antimicrobial agent, a bacterial metabolite and an antibacterial drug. It is a cyclic hemiketal, a cyclic acetal, a cyclic ketone, a secondary amino compound, a pyranobenzodioxin and a secondary alcohol. It is a conjugate base of a spectinomycin(2+) and a spectinomycin(1+).
4552	-4.090796 6.7476826 -4.247032 1.0583128 3.4423013 -5.2070055 -11.905251 -0.740637 -3.6265826 4.3435545 8.760301 -5.7313433 -1.2162082 15.1908 -0.91365266 2.9806635 10.237825 -1.7867458 -13.809957 8.212591 -13.566308 -0.34460962 5.2024736 -7.6049757 -4.577596 -2.3078506 1.5254565 8.132997 1.739944 -2.0664697 -5.4691358 2.9809449 6.51148 8.3131485 -2.3112698 3.614703 12.292816 1.4525368 -3.9825497 -1.8089557 -3.3952105 -0.117330015 1.1193808 -5.1200414 -5.9463735 -4.4844346 9.6819725 -5.686228 3.1635847 -0.53678244 6.6540294 6.213834 6.299671 -1.5026968 -4.4827623 3.2132475 -1.9121332 -9.432329 -6.5597553 -3.2510061 3.1847842 2.319531 0.66991955 -0.2670694 -0.23742957 1.2552878 2.0573626 2.2584665 3.3831437 2.92116 -1.8711201 4.7971826 1.6282489 1.306783 -4.7717495 -5.331934 -0.57040405 5.600395 13.513964 2.0661416 10.580212 -4.437871 0.8729746 -1.0687025 1.5666715 -4.6578884 2.9940693 1.2555121 11.801106 -1.510987 -8.543996 -13.0782175 2.504581 0.836823 0.8947192 3.8286815 4.4066725 -1.1805903 -7.4744506 4.949953 0.85982895 -3.336505 -0.84276366 -1.4974849 -0.23516048 5.3863688 1.0808096 2.5944395 0.9912908 5.7460456 -6.8977914 -3.6132655 -0.46530533 -4.0893755 1.4066265 -6.580605 -3.875142 0.6393302 0.61712515 4.3149104 6.86076 -7.357425 -10.150008 -4.988897 3.8213172 -7.127191 10.296927 9.226516 1.6668354 7.2844095 6.3895307 -5.4837637 -14.7359085 6.1693435 10.228736 8.381441 -0.77379036 -6.966423 1.0083641 5.417407 -2.1332526 2.4967644 6.4219646 10.144021 14.188781 -12.37213 -5.5160413 6.8506966 -8.45645 4.0539966 5.9518166 -8.449017 -10.312159 6.121135 -4.051219 -3.1106837 6.477622 5.2591 0.045168154 -6.051843 2.3502212 -0.9486317 -5.966918 -2.2412584 -1.1501119 -5.4210377 14.426538 -0.23729396 -4.0314217 -6.057241 -4.0039134 -1.6693584 12.808244 -1.9036047 11.696213 -9.353013 9.132614 -0.22493918 -3.5732489 6.482057 13.378135 0.9968708 -3.0181732 -4.2444725 10.788077 -2.234576 -10.795194 4.487616 3.3298297 2.9820533 16.994522 1.5896277 0.16718389 -9.281872 -4.1783295 -0.63577557 4.0538144 -4.244753 -5.2112765 4.688733 5.448227 -5.2766314 2.2459939 1.1915038 -0.9380463 4.697117 -4.392608 -5.957728 8.903568 3.9790568 -3.1115634 9.081681 1.3060553 6.954431 9.73457 4.387935 -4.6708875 7.178286 -9.635542 -4.3286843 6.9947248 -12.4641695 -9.343214 -9.808037 -8.445719 -2.7140985 4.3936796 -3.0214038 5.197 -4.2161493 6.372732 16.934338 4.3190684 -2.7339582 -3.5585651 3.4229014 -3.424433 5.67951 3.3648453 -1.9434056 2.5128295 -5.4391522 -4.817973 7.601162 0.31000832 -1.2030098 8.613216 5.0798836 -8.314423 2.791525 4.1173964 13.210713 11.240957 -0.6963787 -12.322739 1.590092 3.4926827 -9.8942 1.3986785 -5.5101237 -2.069411 1.0687284 -7.339789 2.7090554 -10.536529 -3.9336405 0.59974855 -0.98733336 1.2543092 3.0546649 6.317716 -2.1439357 3.9847593 8.550676 18.58199 -5.7211213 4.5282574 3.8583212 -1.4922066 -4.006951 -12.951723 -4.633214 -12.499665 7.328038 5.5244637 -2.9902575 -2.1696644 -8.475178 1.7611127 3.8013308 3.881855 4.8639026 11.7216625 -5.6020436 4.6689615 -8.5639 0.37468624 9.222125 4.3550572 4.273941	NS 1619 is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by 2-hydroxy-5-(trifluoromethyl)phenyl and trifluoromethyl groups, respectively. It is an opener/activator of the large-conductance calcium-activated potassium channel (Bkca). It has a role as a potassium channel opener. It is a member of benzimidazoles, a member of phenols and a member of (trifluoromethyl)benzenes.
440593	-0.6655368 0.39547276 -1.2827418 -1.7597235 -1.2115786 -6.695703 -3.4421754 4.2196 -0.702602 4.71533 5.5887237 -6.658926 1.9737352 11.678123 6.1279554 0.12649588 9.1414585 1.1037354 -10.773029 3.2442915 -4.1885657 -5.899044 -1.8631781 -9.354214 -1.6957848 0.43995848 1.5436486 12.888996 -2.5272548 -1.2198412 1.8724892 -1.6991893 5.8594065 6.2571588 2.6621284 2.4383762 3.8216686 2.9088256 -2.5913577 -1.7419653 -3.9660802 0.80214703 3.068591 -5.857447 1.1038878 -4.89326 8.491657 -4.636806 0.6213285 7.1178555 5.2465405 -1.1358604 5.7284937 2.8194642 0.1881755 5.219468 -6.545874 -2.4546957 -2.5179226 -1.1482223 -0.57591605 -4.144223 -2.3648252 6.0720754 0.7914259 -3.4782019 2.7590127 2.7905295 1.044437 1.8381078 0.90264595 0.7986406 -1.952859 3.625247 0.6167469 -3.9426913 -8.107465 9.969006 8.659136 3.9180772 1.0007318 -1.6882882 1.9778442 0.9097382 0.48264417 -3.6426558 2.2241666 -3.1612635 10.72262 -3.1379604 -0.180095 -5.0186377 0.105459474 -0.012949544 -1.0015537 1.9661229 1.7503575 2.8296065 -3.596766 0.4968629 1.7023206 -5.831814 -7.1768594 -1.8654116 5.727896 3.3165424 -2.2768378 -1.9957957 3.8310523 2.3669994 -4.92971 -2.3593776 -4.3940754 -4.458373 6.6749206 -6.1920395 0.9957679 -0.92650586 3.839999 8.547268 3.3213682 1.6670285 -4.0502734 -2.2472112 7.0173054 -10.345716 6.16132 7.0791235 -3.6543326 5.5039654 2.7119057 0.021119326 -9.027671 0.49138743 10.264715 5.9222426 -0.6583878 -0.53860086 5.5660872 6.3636265 -6.158623 -1.0955412 1.8576186 5.669099 9.1605015 -10.01564 -2.396583 1.0927734 -9.736141 2.5205576 5.6204987 -5.034245 -13.681336 4.519187 -2.7092206 1.7873087 5.539832 1.9435498 2.5412643 -7.304832 -4.320139 1.6757374 -2.611742 -5.447743 2.9944205 0.42036712 11.802655 7.039077 -3.4836917 -6.198918 0.27715907 4.2899337 5.8530025 -1.2309597 0.2448186 -4.1724544 4.8784633 4.068688 -6.152208 4.0402517 5.8992515 -2.6066165 -9.411288 -3.2122512 4.38075 -1.9471475 -3.272262 0.6240741 -0.094505236 2.1528387 5.012375 -0.595385 0.19178404 0.48648497 -3.064642 2.293899 3.1279037 -3.8686965 0.59676045 1.2264962 2.0645444 -7.7559137 2.9297876 3.7851455 -1.2361566 -1.1074765 -2.1868787 -3.3595328 4.8746643 1.2441735 0.5186882 5.0498414 0.81517553 -3.3408654 2.9022229 3.7333386 -0.87695396 1.837715 0.3549493 -2.7655115 4.2906194 -9.175479 -6.7496047 -0.7061978 -7.9949756 -4.0723915 3.1479692 -0.90424377 2.1264868 -3.1926067 5.335583 7.06921 3.875615 -0.81334066 -2.5072072 0.8123393 -0.9105776 1.6534582 -1.0936182 -4.2627916 -0.36417195 -5.834539 -4.822541 -0.4536052 2.1822915 -0.29695028 3.338775 -0.5838962 -4.360414 -0.012389682 3.1860187 10.644215 2.8778138 4.157327 -4.8073926 -0.87148553 3.819906 -8.486964 -1.7041991 -3.4757962 -1.5956328 -3.1777358 -4.66125 1.0113978 -8.295054 -1.0214033 0.6309544 0.72195387 2.7806718 5.395027 1.9928217 -4.388796 0.777471 9.030573 10.285162 -3.7397938 1.2261281 6.435274 -0.018292464 -0.36936435 -12.260098 -5.984863 -7.6202707 5.649628 6.16261 -6.0834494 -0.5361001 -2.8841705 9.9574175 3.368488 1.9561723 1.7190398 10.229061 -1.8806295 1.192612 -7.4110575 3.2632618 -1.5048231 2.790381 4.484251	Phaseollidin hydrate is a member of the class of pterocarpans that is phaseollidin in which the prenyl group is replaced by a 3-hydroxy-3-methylbutyl group. It has a role as a phytoalexin. It derives from a phaseollidin.
70698090	4.6147842 4.280338 -3.1620345 -4.541787 -6.9709044 -3.1640663 -5.226956 -0.20983389 1.5897522 10.268264 10.297031 -9.932445 -1.2604803 14.023519 4.365967 -1.6506443 12.201417 -3.5163965 -10.648916 2.2455723 -5.2063417 -12.863477 -8.507904 -1.0672637 -8.981083 2.0359454 0.022505336 19.979109 -1.712543 -9.337037 1.4957397 2.1807244 -2.8108406 6.414353 12.228881 1.928328 -2.1896431 4.7746086 -7.6516395 0.038050033 -3.1361609 2.7290704 14.497305 -5.769616 -5.5574293 -2.365045 2.4226172 -0.76181644 -0.84081286 4.616588 7.1468124 -6.398153 6.57307 2.3742242 2.3492055 8.24252 0.87718177 5.955879 -1.3305995 -3.1862545 8.862458 -8.47368 -2.844708 14.291389 -5.514808 -2.5002234 5.0040965 4.11214 3.0160866 -3.7782524 -5.798129 1.335814 -11.050018 -2.039186 5.0935698 -4.067202 -0.6017806 11.21469 5.7367187 4.0592966 -3.4090514 -0.3714077 -1.6743755 9.2865095 3.5131443 -5.914059 3.4991932 -7.001284 13.207495 -4.7593975 3.4536614 -1.730764 -1.476082 1.2696196 -1.5691766 7.3999844 0.044313252 5.306654 -5.9867525 -3.4254851 0.07038087 -11.536111 -7.417118 1.2423133 4.192141 6.6872745 -8.116599 -9.701445 -3.570488 9.622141 -10.421998 4.4694347 -1.0363175 -2.3241866 5.4063263 -5.8083286 -1.0252897 -1.9096422 7.216814 12.5023155 5.537235 4.5303044 -0.5753678 -0.56496215 9.651762 -14.930104 11.379258 4.9988937 -4.235 10.294096 5.5173435 0.5568388 -11.224108 1.4253263 10.02193 3.8413656 3.192751 5.3297515 13.588438 10.347414 -9.291004 -0.71109855 -0.5551971 6.650752 1.9042591 -11.843619 -7.749301 3.7483747 -7.258621 -1.4905874 -7.408643 -5.452879 -12.087238 5.3904114 6.607052 -4.2609534 4.219556 5.907944 10.134649 -5.5373015 -5.297751 4.074783 -6.425231 -7.471486 -12.370677 -0.22184886 6.8048425 3.7352984 -7.3889647 -3.791822 1.7241914 8.469542 -1.0765079 2.662366 -4.289079 -5.772299 -0.032828093 10.533209 -4.261519 -0.6520505 -2.7707336 6.1799135 -8.485259 -1.567601 7.5606604 1.8125958 -8.301564 4.67752 3.388974 3.4708152 7.6232405 8.443304 5.965728 -8.292497 5.187628 0.9321522 9.53931 -0.5097755 2.3146982 4.2183867 3.1421857 0.84189403 6.8329887 10.481359 2.8321187 5.553298 7.9820485 -3.29208 3.8660731 5.521523 -0.8396215 0.07574506 -7.0381856 -9.068144 3.915012 1.0188459 2.1114202 -2.3121815 1.0236522 2.3036025 6.0466204 -4.1982827 -6.7475996 -0.1920737 -2.319598 -8.187029 -2.9614463 2.6916342 0.36385784 7.088601 -0.5370294 1.5361477 3.1415172 -6.760121 4.4625716 2.8824813 4.5304623 -1.9876459 -1.8766552 -12.54883 -6.248879 2.1629431 -5.141273 1.7193882 -8.14797 -0.27813223 -0.6225774 7.018437 -4.904002 -4.5189238 2.7835011 2.0409153 -2.6726706 1.3074857 -1.4568566 8.201837 6.888276 -3.1361268 2.3049834 0.68564606 -7.95984 0.00456056 -8.279716 2.1272647 -4.7348733 -2.448523 3.5057135 0.12172881 6.013176 -3.516058 0.39175993 -4.1758375 -3.5965493 12.925271 6.8262563 -1.9964443 -1.4618073 4.206867 -0.85304165 -8.4291 -15.674255 -0.24725187 -1.6125561 0.9583695 2.1681557 -6.636755 -12.0670395 1.2562069 12.510912 5.956156 7.606364 0.5595744 15.4977455 3.2833357 -6.5262246 -14.954433 1.8468541 -2.0154486 1.5251876 7.141997	Lanosta-9(11),24-dien-3-one is a tetracyclic triterpenoid that is lanosta-9(11),24-diene substituted by an oxo group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a lanostane.
15938972	6.6693473 20.966959 3.4177985 -2.8416145 8.108251 -27.89192 -5.7411237 14.463345 11.685565 10.04061 11.437168 -14.351844 -7.646977 14.464842 7.5282803 -9.382272 3.640621 -3.4733396 -31.064497 12.89405 -15.25367 -15.279509 -21.170088 -6.617186 -13.923448 3.8955538 -4.216174 10.995015 -1.6171337 -15.300339 -0.03155417 -0.17190038 4.856845 7.769777 19.98032 0.98444736 2.2676446 14.041779 3.1093168 -3.5150795 -16.35232 6.0654483 -4.0174737 -6.4024267 -11.302454 2.50429 7.2871265 -0.9655775 -3.662962 5.522476 19.831192 -6.9547024 12.008989 7.611514 16.536276 -5.628335 -5.748189 -4.980739 -14.143865 -7.3589063 7.064917 -8.015005 3.8254054 5.9619823 -6.4683967 3.6058788 3.361119 1.7055186 1.631181 -0.8427819 1.5586822 4.745523 -17.439907 3.5369308 -2.5498269 0.028937804 -20.722702 10.281883 3.1569014 7.932521 -3.1414275 -12.023737 -2.788691 2.7797728 -2.777605 0.24802205 15.634936 6.271365 10.170597 -6.49286 -5.1165643 -4.3057804 3.4920232 -1.3453741 -8.1466675 -1.3602533 14.083084 -2.3838527 0.9705671 -2.9374106 8.798522 3.1374774 -15.551287 0.046895944 3.5528324 -2.2525053 7.2773867 -5.4610577 6.4862704 14.063545 -10.935264 -0.3245654 -4.4688573 -3.340367 23.450277 -1.9373612 1.6879818 -1.3391094 16.7729 10.646275 19.092007 -4.709839 -26.411995 0.8638103 12.211729 -23.446638 27.3692 13.417326 -2.3888373 14.802832 7.187048 4.7478566 -17.548258 18.276533 28.80528 7.1131234 11.062769 -5.4470863 19.491592 17.48611 0.9015169 -2.585943 5.3773003 9.563029 27.319397 -12.1214695 -3.8869722 25.200026 -19.58382 2.8167543 19.211836 2.4383223 -25.214733 -3.231091 -2.387788 6.5671897 20.405626 14.946648 19.179836 -9.2967615 -10.564816 1.3252758 -18.826109 -4.8302655 9.111534 -14.112621 34.305267 8.004318 -14.565126 -2.404747 9.714924 6.4931564 15.838808 -7.735323 1.326526 -4.0011053 15.738753 4.9349666 7.7154365 0.7757462 -4.459584 2.1078558 -8.125937 -9.809333 8.270599 -5.1463614 -2.070855 -5.3440475 0.6858596 -6.2265615 18.336565 6.778083 0.9181844 2.4190545 -10.027818 3.0800166 1.9323765 -5.407293 -4.8292556 -1.3404274 -5.2883577 -12.40849 9.377056 17.96455 9.286283 5.937588 2.327036 -4.5841994 12.30352 14.844467 0.9445751 3.1760597 -4.1611547 6.367126 -3.8032477 10.291185 1.4618285 8.584542 10.732276 -5.039175 -2.2345855 -17.811153 -8.301513 4.7902346 -9.006478 -13.656191 -5.064681 -7.0424914 6.332472 -4.9579597 -0.6445107 11.774359 0.92490476 -0.25681338 -2.481849 -0.17930757 14.380553 -5.564099 -5.717591 -5.943491 3.1182027 -7.7783914 -7.5584993 -3.4645958 11.176052 -2.137828 4.144846 -4.5389915 -0.68876123 -4.177267 7.52099 8.650189 5.4740515 1.7082145 3.6189833 14.430704 -2.1090636 -20.69774 -6.310459 -5.2057595 -5.7717905 -5.917463 0.08800514 0.44396317 4.5558677 -5.9787073 0.5982553 7.095703 3.7824793 -0.87846535 1.2847232 8.007015 13.066048 -2.0866804 22.832016 7.823881 5.813496 -10.860846 0.39532343 7.83486 7.844 -12.836163 -7.4218903 0.11572233 8.866282 -14.79345 0.9797449 -11.031442 4.716142 -5.299786 9.952514 -0.8897582 14.252488 -6.3213544 7.2422585 -12.782302 -7.1388535 5.0962768 5.863037 8.995281	NADP(3-) is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of NADP(+); major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen acceptor and a cofactor. It is a conjugate base of a NADP(+).
11958248	3.6406217 3.7308512 -1.1806117 -2.3726962 -3.1412244 -2.433546 -2.7287195 1.8013519 -1.2108924 6.2336464 3.7513158 -3.3812556 1.6445915 4.5855904 1.2394282 -0.84999204 7.797117 -0.9377347 -6.422384 1.8782946 -2.107213 -5.8946323 -4.684914 -3.2460349 -4.945611 0.091306984 1.7606311 10.559797 -1.1789473 -3.2900195 -0.7608525 0.043362714 -0.71269244 3.9277654 6.7012815 0.40166488 -0.31177136 3.8139675 -1.3919071 0.36570227 -1.7514442 -0.24304244 5.5209703 -2.101326 -2.9274282 -1.6633763 0.44901037 -0.6279149 -1.1868101 3.0731406 4.5836725 -2.6860552 3.5935903 2.251679 2.3077366 3.6227965 -0.9701867 2.6985714 0.15803972 -1.4886185 3.559151 -3.8196204 -1.4114778 8.14991 -2.4263756 0.6713541 2.3970082 0.8692007 3.674815 -1.2000967 -0.047513008 2.5618548 -5.586641 -0.15482767 1.1447202 -2.013117 -3.234948 5.1567893 3.3235343 2.352012 -4.121211 -0.73606133 -0.5650825 5.4026966 1.9342018 -3.8105712 1.1516869 -2.6935127 6.861455 -2.3527331 1.7583324 1.5849656 -0.18489483 2.2489755 -2.2802186 1.2272164 1.2390699 -0.73925054 -2.0132637 -1.736716 3.1173873 -4.67294 -5.266748 -1.3524058 1.2579497 3.386825 -4.156627 -3.5520637 -1.0132738 5.135658 -3.4950285 1.4196199 -0.6600322 -0.5204408 1.4539677 -3.2770245 -1.0469756 -0.15975353 4.3002024 6.032961 1.7012684 1.4322237 -0.4063087 -1.1360208 3.0373573 -6.7309885 5.5195346 2.263441 -2.4660106 4.9382396 2.5770829 -0.5779691 -7.0340886 2.5127957 6.0425224 0.49167424 1.543259 2.4964328 8.143401 4.712315 -3.4969482 -0.20189732 -0.28291804 4.1063895 2.3413696 -7.1354303 -3.8365965 3.7982926 -5.5668893 0.5388056 -3.3481147 -0.99751085 -6.663472 2.7774746 3.6557298 -1.6053516 4.2734094 5.1571264 5.710203 -3.077135 -5.8174267 2.1621048 -2.0953882 -4.6612005 -5.12966 -1.014923 5.380946 4.0445576 -3.7000835 -0.9223368 -0.6238705 3.6541367 0.0222926 0.6092998 -1.9326562 -2.5457437 2.9569464 4.794783 -1.3321543 0.031116992 0.5584997 1.7467533 -4.209708 -0.18148047 4.8022904 0.39675704 -5.663535 0.04312533 2.2527113 1.5788448 5.150811 5.7592306 2.342193 -3.620342 0.3198386 1.6740351 5.649302 0.33249027 2.428642 2.80295 0.2572087 -0.26226884 3.820759 4.813872 -0.30500564 -0.8049352 3.035352 -1.7903616 2.181643 3.0373187 0.046767145 1.6713245 -1.4420296 -5.862699 3.5540936 -0.015119515 0.0536374 -3.62549 2.4611902 0.9960488 2.1800423 1.2650596 -3.3045294 2.5298345 -4.147367 -0.9996564 -2.9508088 1.5139775 -0.47021902 3.5603733 0.50387913 -0.41403323 1.1727903 -2.4752874 1.8751658 2.3627396 3.3238888 -1.2011526 -2.1602213 -5.770827 -1.9805843 0.87329113 -1.4722608 -0.69480056 -2.6408384 -1.3534708 -0.99816006 1.253194 -2.4577658 -1.1491768 2.2020917 1.4369998 -1.776074 1.1705146 0.7755849 2.5756712 4.157651 -3.260194 0.10264817 -0.4863412 -3.1664245 -2.156327 -2.755404 -2.028342 -3.480377 -0.53436244 2.666432 -0.9318211 3.2270432 -1.7776265 -2.9638522 -0.12204966 -0.42295903 4.663386 1.9786701 -0.4560308 -1.6185178 1.2836291 -0.673962 -3.536914 -8.071538 0.5428068 -0.56871897 -0.80229175 -0.2441167 -4.0653534 -5.3601604 -0.6021076 5.580239 2.7086189 3.7729137 -1.029316 6.72523 2.3689463 -2.1519458 -6.5673013 2.9219074 -0.906257 2.1756613 4.119611	(E)-endo-beta-bergamoten-12-oic acid is a sesquiterpenoid that is (+)-endo-beta-bergamotene in which one of the methyl groups attached to the C=C double bond in the side-chain has been oxidised to form the corresponding carboxylic acid. It has a role as an insecticide and a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a bridged compound and a sesquiterpenoid. It derives from a hydride of a (+)-endo-beta-bergamotene.
3082134	1.3143651 5.015801 -2.3780432 -1.9133422 -1.4863528 -5.4076138 -8.078113 -1.8331939 -0.81597793 2.13671 9.031939 -7.3503075 1.1291608 15.433772 6.3099174 2.8415592 7.613441 1.5943671 -8.507679 7.875849 -2.770477 -1.9098425 -0.89365566 -6.5584064 -0.25124624 0.4524331 -2.6077795 14.201943 -2.2223132 0.003183484 3.078169 -1.6258353 4.1270156 5.8906627 2.1734335 1.4135046 0.26227176 3.1079383 -0.29189268 -4.448294 -2.666676 2.8887591 1.6734316 -6.225769 4.672999 -8.08845 8.002891 -8.518919 2.5545235 4.1059556 4.7825584 -4.2149997 3.965773 2.543851 -0.48793906 4.031133 -5.5651755 -0.7350882 -3.6348348 -1.6701367 -3.3837574 -2.4431396 -5.7856183 7.1092577 1.938693 -3.579598 -0.43578115 0.55919707 -0.79435605 3.8800604 1.5993315 0.642866 0.6770607 0.016067296 0.6350114 -4.6180077 -9.106103 11.768817 10.360756 7.2848496 0.3063197 -3.8404484 -1.8797109 1.8725922 1.0703323 -3.867847 -2.2623029 -6.40277 15.481679 -5.215991 -1.3015944 -5.4625707 -2.0202441 0.47667295 0.4540708 4.081988 0.57858187 0.59410185 -2.4266071 -0.4249187 1.6461728 -10.922157 -9.011167 -2.0767503 3.8087752 4.326069 -3.329736 -8.938061 1.061769 2.5960445 -4.8141594 -0.92947 -0.9760273 -0.9906819 8.432059 -4.50602 0.17431702 -0.21781683 3.2965257 5.1672163 4.4722595 1.3097208 -2.8965616 -1.140451 10.572774 -10.61853 8.270746 4.4695787 -5.03956 5.5571084 1.8012499 0.68148136 -10.185208 1.0223567 10.017057 6.3409996 1.293552 -0.20284283 2.898782 7.588887 -6.2011237 -1.0835124 -1.3571796 2.850834 4.980744 -6.7351108 -3.3920743 1.3314676 -5.822201 3.9476593 4.5073667 -3.6128411 -12.276218 1.8724558 -1.9471443 2.632408 5.132805 0.09421648 1.1341448 -6.7440424 -6.0538464 0.94528264 -4.640543 -3.4906754 3.60047 -4.1528974 8.9105425 5.959642 -2.672262 -3.9589684 0.11040442 1.6348671 5.021778 -0.7411471 0.9064633 -0.20760506 0.71953714 4.976956 -5.100498 4.2211995 3.4667668 1.3742925 -7.5807467 -4.415897 5.1491046 -3.45439 -4.948544 2.5132985 -1.0696665 4.3952327 3.8999705 -0.044842936 3.4765365 -0.7286983 -6.3746047 -0.5236912 3.8005314 -3.7624516 0.6567963 0.5996802 6.5816665 -6.4062195 5.9955325 4.4526772 3.097115 1.3943781 -2.0405319 -0.27402073 3.438571 5.042661 -3.7156043 3.6940556 -0.524368 -1.9617667 3.4525552 1.8812875 0.39735574 1.5738585 -0.705986 -1.3844256 6.7789197 -8.146753 -4.717892 -1.0633049 -5.3782167 -5.8242583 6.463198 -3.765815 0.68624175 -3.6875253 5.935463 7.789802 3.4221082 -3.0216866 -0.90007305 4.084274 -2.4774482 2.2102368 -1.7399873 -2.30887 -1.1794413 -8.152273 -4.7512636 -0.2232746 -1.9872863 -1.0432613 4.841994 1.8372854 -0.9713333 -0.36700308 -1.2405692 7.693352 6.170759 -0.5957051 -2.8935611 -0.28738385 3.866953 -7.3506274 1.3049399 -4.333751 -3.4537144 -2.9722536 -4.601965 2.4385786 -9.302184 -1.9705905 -3.0529156 0.54438025 1.7159344 5.502704 2.1833837 -4.6984615 1.7890601 12.1483 9.070644 -6.754759 3.3284464 3.8690464 -0.79519904 -3.7858565 -13.411165 -7.394936 -9.881902 5.1751204 5.5410724 -6.645843 3.805612 -1.865982 6.3113637 0.1555906 0.75789547 1.39632 9.523522 -1.770583 2.7987013 -6.881425 0.8757671 -3.8483992 2.36297 6.7303762	Cyclanoline is a charged berberine alkaloid obtained by N-methylation of (S)-scoulerine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a quaternary ammonium ion and a berberine alkaloid. It derives from a (S)-scoulerine.
86289769	1.6736994 3.4979875 1.1331615 -3.3018084 -0.57374656 -7.5791855 -1.9885148 1.6804817 1.1536605 3.710787 3.208571 -3.4511318 -1.6629534 2.7685902 1.6407046 -0.09162417 3.7754428 0.1407713 -12.797861 4.434137 -3.7137606 -7.9199333 -3.1220572 -7.446338 -5.534894 3.3682132 1.3080175 8.835706 -2.0160093 -4.2492337 0.5524273 -1.9891233 0.34776476 5.462906 10.566862 3.4330688 -2.3057435 8.570848 -1.5748503 1.9466548 -4.6486883 -1.4676201 0.3516441 -0.40597525 -3.8702922 0.17314032 -0.41509485 1.3988752 -0.3689082 7.941831 4.891389 -0.6250517 4.878747 0.9898231 5.4541626 -1.4998759 -1.6300062 4.068016 -0.21313092 -1.6752508 0.6351672 -5.001737 0.13132678 8.158476 -0.40369594 -0.74939966 1.4378076 1.7278343 2.5480082 -5.4454894 1.3747095 1.849264 -6.456423 3.5427792 -0.53706956 -1.930162 -7.604948 7.468424 1.8892272 3.2991023 -7.2975492 -3.2364938 -0.18909802 4.470556 2.7035685 -2.7368224 0.9626221 0.36646545 7.6883454 -4.093979 0.15703782 1.7135022 3.4024253 0.37461123 -1.6108208 -1.7585725 2.1329734 -1.3144633 1.365106 0.38387293 5.1669383 0.104691714 -5.7285595 -1.7697835 1.2046299 4.558217 -1.6205297 -1.0091293 1.2802856 5.9054103 -4.7313843 2.2248452 -2.5323975 -2.0005958 6.0323443 -4.009022 -2.767432 4.7348447 5.804145 6.1513534 7.3287277 1.6294003 -4.02591 -2.1131015 4.202119 -13.67733 8.622545 6.6774874 -6.355465 5.201672 3.4441135 -2.5884385 -8.0427265 6.853352 9.599022 0.86742723 3.7601597 0.21439087 9.908288 6.2341566 -4.262142 0.776448 0.17441253 3.1312232 9.81058 -8.837242 -5.9593344 10.409428 -7.470382 0.97045636 2.8774943 1.3779767 -5.4813967 1.6320158 -1.6944215 3.1917105 7.5885243 6.9270887 11.765712 -3.553932 -11.107286 1.6251131 -3.9632714 -2.646424 3.4806294 -0.48131484 10.651168 8.244881 -5.9279428 1.92989 4.1934876 7.8038116 1.3326259 0.25357115 -2.0628974 -0.15768117 9.915831 5.839939 -5.21099 -4.0422826 -1.5785764 0.054272413 -6.903898 0.585217 3.6001706 0.81660503 -1.7217743 -2.8850565 1.9016955 2.6880586 4.287777 7.50301 1.0847899 0.18698537 1.1869884 4.1176863 3.0637915 2.2040873 3.6190035 2.3249362 -2.128238 0.63559794 3.8006635 5.9152904 2.3653092 -3.313011 -0.15728588 -1.5004656 0.045019336 1.8127842 -0.51281655 -0.5496935 -0.79519314 -5.9491014 0.3431257 2.1541193 -1.4905896 -2.2932189 3.309108 -3.1577573 -1.5836148 3.11207 -3.478807 4.814493 -8.170264 -1.0784136 -6.2100487 1.6468453 -0.0672054 3.2245822 1.5190436 1.8289825 -0.45485908 -1.1457818 -1.4671868 -0.1806877 7.875946 -0.7170063 -7.1676435 -3.865355 -2.2330873 -1.5907916 -0.13324906 -0.4965092 3.7258496 2.0136867 0.63199854 -1.9429212 -2.3880363 1.3471712 4.8311586 1.1105256 -2.1958365 3.0453875 2.4338975 0.730196 4.6652417 -7.636919 -4.236646 -0.9208367 -2.7339568 -3.8120322 -1.4003755 -2.271437 1.7062706 -1.0143931 4.499625 -1.8230947 5.434664 -1.9124813 -2.4532745 -1.0992177 1.4072536 0.66161394 4.4267774 8.342028 -1.942449 -3.906692 2.964359 -0.25872412 -3.2310238 -0.3966505 0.29932418 -0.4997315 3.9840286 -2.1270652 -1.8615562 -2.7376027 6.5583925 3.7361953 2.7638333 -2.6329794 7.8569283 -1.1874927 1.7842621 -7.2118506 1.416553 -1.239448 3.6500797 4.0232816	Oscr#3 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-9-hydroxynon-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-9-hydroxynon-2-enoic acid. It is a conjugate acid of an oscr#3(1-).
6950159	0.8982141 2.6913824 -1.446247 -3.0831225 -1.2900456 -2.1515136 -2.5716906 2.963493 0.102874905 1.1008861 3.2036796 -3.733609 0.8852474 4.528938 1.2174805 -1.9015179 1.6041373 -0.7951918 -4.1842256 1.8138722 -1.9291732 -2.655173 -0.13715485 -3.200809 0.9009576 -0.29471707 0.4355836 3.5023386 -1.6415097 -3.8203123 -0.37896037 -1.5303094 1.3708704 3.1108763 0.25240043 3.4845538 1.058641 1.9345797 -0.3294428 1.5476661 -1.2185742 2.035471 2.294543 -3.4740808 -0.8166654 -0.12811491 3.5809233 -1.720883 -0.2057063 2.150415 4.0610447 -1.3452796 1.3438922 2.9106195 0.24744165 -0.83856416 -0.92519116 -3.5442166 -1.8951795 0.7282368 -0.1895442 -0.21981528 -1.2058988 -0.257489 -1.8568817 1.212144 0.048926637 1.7442701 -0.50432044 0.7622031 1.4282882 1.216981 -1.739253 -1.9416345 -2.1071615 -0.6220219 -3.137767 1.1597033 4.134288 3.49468 0.8204017 -2.2312608 1.1439179 0.045658138 -0.61754155 -0.5176147 -0.5752722 0.11987284 2.0940607 -1.3278142 -2.1823673 -1.0441557 -0.3747354 1.1516211 -0.05023849 1.5589775 2.0981748 0.87920034 -3.3616297 0.008196488 -1.24384 -4.2745295 -2.7909634 -0.4970553 1.4220146 -0.2973374 -0.46448278 -4.035642 1.1456132 0.5252261 -1.1885314 -0.80137175 -1.8228076 -1.598536 3.076903 -1.0463082 3.1476529 0.03775738 0.36839622 2.4502907 1.6178939 -1.1396681 -1.7542582 -1.9848537 2.603017 -3.2607908 3.4083858 1.5765862 0.52430433 0.7516489 3.0585575 1.111184 -4.6380105 0.87859267 2.613925 1.9078349 0.3200449 -1.0620168 2.8667748 4.1035447 -0.8740743 -1.2710786 -2.9275455 0.9295178 4.8313727 -4.221476 -0.5326115 1.5243403 -2.1117892 0.7576277 2.0628657 -1.7414441 -6.4020567 0.090906754 0.22390789 -0.76550573 1.9072194 0.25150186 -0.14150128 -3.5068688 -1.4150068 -0.34598628 -2.323862 -1.0528116 2.5546777 -2.8564017 3.649117 2.8440433 -2.5384376 -0.28997287 0.15752472 -0.32782817 3.1804214 0.09982403 0.9876482 -1.7229685 2.398007 2.715038 -0.07414806 -0.17767382 4.150725 0.6728747 -2.5059087 -0.42840946 0.30368915 -0.8955616 -4.3403454 2.0546556 -0.7705421 1.2888705 3.2559628 0.35864896 -0.7739575 -0.6818228 -3.291294 -1.8434098 -0.17302872 -0.9253669 -0.6579187 -1.029028 -1.3217616 -3.2742424 -0.041310117 2.358715 -1.0197034 0.6429254 1.0743477 -1.6569855 3.7154262 2.716514 -1.2858056 2.9396858 0.59804356 1.4927825 2.3548672 -0.0312768 -1.9015384 1.501822 0.4801067 -1.6685024 0.88512367 -2.7381728 -4.7745547 -0.4549177 -4.1819916 -0.46861768 3.8910017 -1.150827 -0.18245569 -2.7434566 1.8275088 6.0855064 -0.30505702 -2.2892776 -0.64662987 0.046260417 -0.703281 -0.32383305 1.0431626 0.12726343 1.1354996 -1.9020486 -1.723657 0.33257225 -0.7552513 -2.6543577 2.5470226 1.9004884 -2.5119126 0.72416496 0.8325448 3.151811 1.7556385 -0.8906458 -2.1157205 0.20618984 1.5129951 -1.0412813 1.1390922 -4.0440216 0.37105542 -0.7399579 -2.4154725 1.5617077 -3.996531 0.44737184 -0.9580981 0.17487499 -0.27635095 1.8600177 1.3917044 -0.23654951 1.6658757 4.451296 3.4316137 -3.9695792 2.939641 2.8043828 -0.061125785 -0.34760123 -3.4726276 -2.8604238 -2.1642165 2.7085476 1.6966412 -2.0410285 1.7169496 0.11524437 2.0432053 -0.06343521 2.2571235 0.79970694 3.070984 -2.5875247 -0.12693022 -3.5132 0.28547734 0.97896546 -0.14275728 2.5036902	2,4-dimethylbenzoate is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 4. It derives from a benzoate. It is a conjugate base of a 2,4-dimethylbenzoic acid.
20849244	5.934948 5.1269703 0.08550371 -5.871747 -5.8702426 -5.1318545 -6.7698846 0.35837716 -4.146259 7.283659 13.011111 -6.718543 5.63835 7.72719 4.7577205 -4.781099 9.194499 -1.7245028 -11.041746 3.9361472 -0.5709687 -8.449388 -3.137713 -6.8547254 -7.673988 1.1572709 6.5428467 15.725538 -2.8854856 -8.904562 -1.0071491 1.4999752 -1.4031458 5.1263413 12.018862 4.5513244 2.6182306 2.1815896 1.1686414 1.8821546 0.14962795 1.658781 4.855849 -4.767971 -0.8102769 3.0691543 0.04740706 -2.2277842 -0.023240566 0.06284859 7.2837424 -1.4183408 0.49532026 2.9981394 0.72199464 2.6071973 -2.8241959 3.86502 0.8910344 -2.4796445 4.768814 -1.7503158 -1.7711449 8.593844 -3.6432934 1.7933388 2.4051957 3.3635235 3.6167612 -6.862772 4.730271 1.1208286 -10.739577 -2.288536 -2.1852899 -3.571801 -7.5340652 8.435986 6.2055182 5.528309 -3.5359204 -2.038235 -0.62046033 8.444804 1.1323948 -2.8620265 -5.1415935 -5.2846084 7.459427 -3.1434655 0.74336284 -0.99097914 3.7820048 3.3018703 -0.688792 2.2537448 1.2997999 0.114385754 -4.4995522 -0.38867372 4.6500745 -8.087453 -5.6079173 -0.8587477 0.6200199 4.7406487 -3.2881916 -3.470219 1.7018833 3.180395 -3.2620392 3.4775074 -7.4276924 -7.6777506 3.222751 -5.784234 -2.729926 5.495545 3.8790538 9.986763 5.4244604 -0.6963433 5.459543 -1.1779678 5.8899374 -11.326216 8.264701 3.7264433 -3.5264878 5.8715305 1.1226044 -1.3042419 -10.53251 3.2843575 6.9861317 0.36569598 0.4712841 -1.489254 12.460302 9.320943 -2.2016783 0.6262349 -0.2687597 4.2849 5.5481634 -14.804033 -7.2930107 5.663393 -3.8364859 -2.9270773 -5.096621 -1.3760175 -9.2232 4.726839 5.9743423 -4.437034 0.013160244 5.992996 9.158081 -6.411039 -6.6983943 5.738345 0.080521375 -4.134998 0.32012185 1.6322435 5.2679915 9.065934 -5.506187 -1.6762238 0.3880633 10.003699 -0.22641122 4.249994 -4.178833 -0.35308814 5.0819 5.86712 -1.9179925 0.087794036 1.0003513 -1.327498 -9.345179 -1.480679 0.8357704 -0.77442795 -9.137272 1.520783 -1.7035496 -0.08542542 5.8451495 6.3939753 4.628433 -3.820877 5.9103394 4.052225 9.595616 -4.313355 4.568858 3.5295682 3.3899684 2.3061774 1.432419 4.8672457 -2.3545287 -1.0593221 4.7368364 -4.7731743 5.5822673 -0.56678724 -0.48784316 4.278485 3.078211 -3.5299861 5.9795685 -1.7639636 1.1216427 -3.9628992 1.9983411 1.2458811 2.8529809 2.9374459 -7.0126543 1.8243243 -4.228218 1.6971608 -0.43791163 2.151401 1.4759233 4.3309617 0.9264331 4.80324 1.2924039 -4.810839 0.349669 -3.0235066 -1.0999739 -4.205944 -4.994359 -8.412213 -3.4948616 0.8125351 -2.3525133 -1.2990139 -2.3475523 2.5606349 -2.527965 2.8956842 -4.7285414 1.2601936 2.3196204 2.5344799 -0.9211257 1.2276086 0.3066725 -0.44024554 5.8622146 -1.3683885 -0.8475546 -4.013514 -2.498716 -3.981238 -6.642804 -1.2432535 -5.408684 4.3136425 6.634023 1.2288327 3.878898 -2.0041482 -2.1910312 -3.2145393 1.2345092 6.2340646 -2.2354705 1.9686947 -0.8376662 5.5987177 1.2951012 -2.4952002 -11.046259 6.2800493 -1.3878307 0.50752425 0.4599731 -0.53260165 -2.9832466 1.0954332 5.7159967 5.992963 3.9179306 0.75323045 4.6723037 1.6247122 -3.538248 -7.228249 0.76031494 1.7096121 3.3363676 4.285703	9-cis-4-hydroxyretinoic acid is a retinoid that consists of 9-cis-retinoic acid bearing a hydroxy substituent at position 4 on the cyclohexenyl ring. It is a retinoid and a secondary allylic alcohol. It derives from a 9-cis-retinoic acid. It is a conjugate acid of a 9-cis-4-hydroxyretinoate.
91848311	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Alpha-D-Galp-(1->3)-alpha-D-Manp is a glycosylmannose consisting of alpha-D-galactopyranose and alpha-D-mannopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-D-galactose and an alpha-D-mannose.
22873457	4.7857227 16.350918 1.751976 -0.15440819 6.215653 -18.925842 -2.3747053 10.213153 10.352147 6.85416 8.428333 -11.118543 -3.8735106 12.464034 5.458148 -2.810938 4.9015837 -1.4820771 -23.637121 10.865465 -10.967877 -9.3190155 -15.1361475 -4.041001 -11.85948 0.97353035 -3.891869 9.561359 -1.5439329 -8.959646 1.6305226 3.6778471 3.0014713 6.443614 16.07627 0.72391915 2.7507143 10.01677 2.7932925 -6.1916327 -8.966905 4.7371287 -4.9054894 -6.1766915 -10.702109 0.31253308 4.837789 0.2459292 1.6462946 5.1788125 12.922327 -4.3117337 6.776955 6.986266 11.799206 -4.775443 -2.454293 -2.9734027 -9.184177 -8.523204 1.8504643 -6.306899 6.7247877 9.190033 -4.9766707 0.077374585 1.8853238 0.7196638 4.433719 2.362357 1.0515761 2.931089 -14.2828665 5.332165 0.36811408 2.3718903 -13.190635 10.649807 2.7312424 3.7712972 -2.654666 -5.6265182 0.39954334 4.504327 -2.5893934 0.48336247 12.039468 2.7936077 9.46365 -9.073631 -3.151944 -3.55417 4.883684 -1.6748217 -5.293341 -0.29614547 10.62857 -2.3548892 5.3768735 -1.3254828 7.0132604 4.1706324 -11.113744 0.021359935 2.069431 -1.3379148 5.5327716 -1.0941257 4.2847023 12.72149 -10.273596 -1.055738 -4.041977 -3.0057106 14.196311 -2.2214584 -1.8903855 0.41126603 12.837977 6.118159 12.531002 -0.3785675 -21.719063 1.1456727 9.028881 -13.803628 21.150373 9.096997 -3.001698 12.853753 4.6490097 4.0759864 -13.621275 13.582719 22.283915 1.8187245 9.593409 -0.14485724 15.875402 13.34974 1.0025779 -2.5874555 1.6198596 8.442016 18.207573 -10.123112 -4.154283 19.885992 -16.843313 3.4263892 12.989322 1.689498 -20.050295 0.6362893 -3.7752225 5.5279317 15.334276 14.630814 14.501723 -7.138111 -6.8102956 -0.29730454 -18.581804 -2.9771814 4.3400106 -9.636018 25.225832 5.9143143 -7.5562434 -2.8266108 6.92671 5.1753616 11.49336 -6.3361087 -0.19278935 -3.6306655 12.939316 2.5072482 6.2592835 3.0754092 -4.7897005 0.049645394 -2.553471 -4.61944 10.211598 -1.4949841 1.8366133 -4.9643536 -0.17571846 -6.0536304 11.605773 5.331975 2.2363415 -2.0906618 -3.8911378 5.0068636 -0.047267377 -6.487895 -4.4779477 -1.3871816 -3.242231 -5.986615 8.948528 11.741674 6.0083356 4.611479 -0.22323588 -5.1620145 8.099143 10.803588 2.8096476 2.8082654 -1.8319565 6.939309 -2.6564465 9.167618 1.519646 7.581558 7.8300447 -2.8155842 -4.3537455 -14.405767 -4.6344366 4.548878 -7.3680634 -9.473023 -4.6949487 -3.1461968 4.430295 -4.4812965 -0.19085188 8.25552 -0.45869845 -0.79653114 -3.068594 0.61158276 11.704877 -3.0724576 -3.9866116 -5.0686197 1.7160479 -4.3088584 -2.7045517 -2.234664 8.458528 -1.7107407 0.14939407 -6.3901267 -0.0727401 -3.7341242 5.739307 5.056791 5.0822787 -0.010406777 2.2246273 9.047448 -2.8513017 -15.881047 -5.4374876 -1.3994856 -4.9718013 -3.015269 -1.7259382 0.87455547 3.8522363 -4.3335543 2.92357 1.7298572 1.3451183 -0.514274 1.1477681 5.587752 7.594786 -6.964496 17.019547 5.5794005 1.2199348 -10.664135 0.39283666 4.1252627 5.5230036 -7.771495 -4.91751 -0.022484481 5.1831393 -11.454176 0.5438303 -7.9276533 3.6620152 -5.0464215 5.070712 -3.997629 8.880786 -6.0567846 2.7253373 -8.266687 -5.693932 4.071067 1.5024548 4.997517	Ethyl-ATP is an organic triphosphate formed by condensation between the gamma-phospho group of adenosine 5'-triphosphate and ethanol. It derives from an ethanol and an ATP.
83525	2.8578608 3.6707337 -1.829416 -3.509788 -2.2981038 -5.906807 -2.7069578 0.75027883 -1.8276701 1.2017289 2.430345 -4.9496355 -0.9981344 -0.07161207 -1.6500126 -0.82678723 2.11338 0.15121782 -2.537287 3.803075 -3.4139423 -0.785848 -4.384741 -3.3926182 -2.0254722 0.37906393 1.372087 4.4879985 -2.0572321 -2.0987377 0.9501163 0.6040125 -0.000426054 3.9716086 3.7482884 0.18804067 0.19698068 0.6932417 0.5921442 2.6698492 -3.1676598 0.60922444 2.0369608 0.99515796 -3.2564123 0.3444929 0.47824857 -0.8769111 -1.0999819 1.2112621 2.5611026 0.6858574 -1.1458669 0.52142864 0.50777525 1.4900894 0.95065236 0.77482903 -1.7533817 -1.6187449 1.007701 -3.0182953 1.5917817 4.0953155 -3.768359 1.8658059 1.1595943 2.4060223 0.2817032 1.1363196 0.29493505 3.1420894 -3.7967124 -1.595319 -0.90627444 -2.2597208 -2.2498 2.6909401 1.5619236 4.82079 -4.152816 -2.7797012 -1.6128888 5.050616 3.1167514 -4.789742 -0.22378772 0.630847 4.970334 -1.6340293 -0.6392857 -1.0255094 -2.5188806 3.6008656 -1.9722291 3.1055946 -1.2344998 -0.53349626 -2.6433754 0.09796898 1.3975502 -2.6293867 -3.536068 -0.83162427 1.037803 -0.85342157 -3.426275 -2.0007448 -2.7704601 3.30893 -1.2217755 -1.5029033 -0.92176336 1.7341031 3.1982365 -3.307829 0.88624245 2.5024793 2.7656167 3.5173624 -0.038304552 0.09144154 -2.171525 0.47560078 1.6267706 -3.5675614 6.299266 3.859445 -0.08165963 1.0540224 3.7367978 1.3544059 -5.4127336 4.3368006 4.3836493 -0.31784356 0.77639234 1.5745211 5.316427 1.3275527 -0.643841 -1.2875706 1.521389 2.380328 3.827207 -4.090054 -3.0568736 4.9546194 -1.7606941 1.0656396 0.12994614 -0.35373813 -1.482223 0.23763181 0.105604 0.008810639 2.812343 2.3172014 2.7873979 -1.3697788 -4.6022396 -0.81348646 -3.9478545 -2.499158 -2.4735727 -5.1413875 7.954827 2.5613716 -2.0350814 -1.5382099 -2.8754833 1.0725827 2.4850209 0.72709686 -0.77795255 -1.0861294 2.5577645 4.948049 -4.6316867 -3.1536317 2.7286608 0.10326332 -3.3125787 0.9432815 3.1118631 0.6852442 -0.7444875 0.10050507 0.7194727 3.1190472 5.1454473 2.2056544 3.064388 -2.882383 -2.3919613 0.36945945 1.7831544 0.3367809 1.0367213 0.27834642 0.3679708 -0.8241908 1.1321824 2.8445213 0.48325527 1.4551436 3.4222298 1.5561379 1.0265627 4.1695642 2.1061685 -1.5917363 -1.3517851 0.793242 2.427021 1.8381042 -1.6830982 -2.8384495 0.1673333 1.1631585 2.2798824 -0.90144485 -2.403306 -0.6827939 -3.2675772 -1.1098082 -2.702096 0.6683128 -3.2866864 3.213675 -0.5712061 0.5794858 -2.436452 -0.523098 2.6355083 2.5803971 1.4987428 0.39203972 -0.25841555 -1.1286753 -0.27598464 -1.0641186 -2.4046857 0.8307087 -2.2766542 -2.4128003 -0.32356054 0.83603054 -3.5431368 -0.3332107 5.1835933 2.1366136 0.49025533 0.71013516 -1.0388259 2.8683314 2.3279405 -2.8468645 1.4901198 -0.7449101 -2.0459592 -1.3200089 -1.2990139 0.6123375 -0.21874377 -0.49515605 1.2078835 0.9616973 3.5802853 0.055237085 -1.2375116 -0.17556632 0.62891984 2.3796122 4.1238513 -2.2193396 -1.2990581 -1.8621984 -3.790185 -2.0498164 -3.8046143 -0.6444524 -0.54379994 0.1113663 1.6582758 -2.6080675 -0.57324576 -0.49204922 1.6865989 -1.2780781 4.547667 -2.367093 3.9721873 -2.1128035 -2.3183596 -5.5267005 -0.4968027 -1.228389 1.4231852 2.1116734	Ala-Pro is a dipeptide composed of L-alanine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-proline. It is a tautomer of an Ala-Pro zwitterion.
24916929	7.75395 17.000463 4.334003 -1.7396214 6.1380444 -20.451912 -2.2677054 13.513454 11.457485 7.571864 11.304577 -10.38885 -6.3610325 11.013176 5.2483234 -6.6111026 1.3675135 -1.0903823 -21.978104 8.765252 -15.212205 -11.891695 -16.954515 -3.9415748 -13.490182 2.9663012 -3.847119 9.271281 -2.9313145 -9.895338 -0.58731246 0.949264 2.3917582 5.802688 16.551147 1.6654477 3.419232 10.668693 1.0193174 -3.7416139 -12.013633 3.0535178 -3.743463 -6.914533 -9.851451 2.871748 6.821998 -0.9411678 -1.396119 0.6627737 17.628885 -5.629264 10.045915 6.295033 14.182568 -5.503989 -2.3768797 -4.4028196 -11.693873 -7.954556 4.5293126 -6.026944 4.655582 5.195325 -2.1276915 0.8719736 4.2868447 0.42381626 5.233198 -0.75459707 1.5419352 4.0467796 -14.65772 3.5590086 -0.9706631 1.1816175 -15.561479 7.7970734 3.4820468 2.9971726 -2.2434871 -8.904881 -1.0987674 1.2399743 -2.449579 0.58365035 14.246413 5.934069 9.087632 -6.5824685 -2.95733 -2.7528725 3.5301726 -3.359952 -9.015322 0.91706735 13.229943 -1.8702697 5.7367144 -0.8958371 8.483451 5.101253 -11.017225 -0.21936868 -0.6792979 -3.4938247 4.1510653 -3.5443537 6.928136 13.171753 -12.806162 -2.2803166 -3.2882752 -2.0481696 17.903362 1.6153276 -1.6028947 -3.4214518 14.466077 5.7177005 16.494175 -2.4000306 -24.472727 1.6984869 9.217639 -16.737785 21.881895 11.747199 -0.87575054 13.501942 4.440745 3.4189816 -13.543355 12.248922 20.963612 3.4466374 12.634635 -1.8158088 16.447517 11.855679 2.6231728 -3.6844587 1.0387049 9.686306 18.869434 -10.838499 -0.7106917 21.804256 -15.582703 1.6218281 13.087584 3.758928 -20.446041 -3.7237332 -0.687059 5.151911 14.575197 15.074805 13.111841 -5.178178 -5.3617845 2.7419806 -17.631536 -4.601578 5.317157 -12.02616 21.843857 4.886368 -11.661424 -2.0698824 8.079814 6.96224 10.776977 -8.565617 -0.7629336 -4.7797294 12.9882145 3.1474237 11.876338 1.1040292 -5.6894827 2.4604387 -3.5973856 -6.7553935 5.38169 -2.9796314 1.5979375 -3.5683455 0.9333559 -4.9315515 10.831982 8.494224 1.7957653 0.12991162 -8.772881 1.7865939 1.0125387 -6.5196657 -6.507363 -1.5969586 -6.648598 -7.3651724 9.407373 14.510011 7.145233 6.049656 -0.11373373 -3.2582495 11.33319 12.550469 0.76801646 0.5415883 -3.2187638 7.1904936 -5.7935452 6.4683433 3.097001 6.925245 10.05382 -1.1745845 -3.9878612 -14.094291 -5.402659 3.9447205 -6.407092 -11.994521 -2.073294 -5.477572 2.5480568 -4.6917744 -2.5951796 9.8176775 0.978264 -1.5048337 -0.5161754 -1.1771641 13.053722 -5.796128 -2.3411298 -4.7621646 4.0631685 -4.7472596 -3.2589636 -5.508129 11.370385 -0.30140877 1.0230527 -2.7741544 1.5370862 -4.2470665 5.593729 4.66667 5.8945804 0.11772076 2.2975657 9.930091 -2.389194 -15.387788 -4.800008 -2.367333 -2.4224572 -2.3851175 1.9291489 -0.23632687 5.2136073 -5.127512 -0.6826309 2.4053369 2.1332123 -1.6078849 0.5683584 7.602818 10.390705 -6.2501683 18.437654 5.5687847 4.4326878 -12.844022 0.09618927 6.304896 8.2022915 -9.864623 -7.677506 -1.458227 7.0199165 -11.472526 0.18577725 -9.46232 1.8867143 -4.859446 8.571265 0.8886236 8.276808 -7.1954074 4.3589573 -7.78592 -7.6167774 5.8926053 2.5874832 6.2484794	Adenosine 5'-tetraphosphate(5-) is an organophosphate oxoanion that is the pentaanionic form of adenosine 5'-tetraphosphate. It is a conjugate base of an adenosine 5'-(pentahydrogen tetraphosphate).
161220	-2.0317657 1.8374681 -1.0318656 -1.0604216 1.9219544 -6.9001446 -2.4589653 1.7287954 -1.2112153 1.0271467 3.840957 -3.7410243 0.02488739 4.6968317 4.0879755 -1.9785762 0.058773354 -0.3620242 -7.015257 3.7468057 -4.0499697 -2.638716 0.010505572 -4.2701654 0.5756979 -1.5214472 -0.6849 3.6729388 -3.5592515 -0.7368786 -1.5328511 -0.30844587 1.1220295 2.86055 -0.2874477 2.8290656 -0.02421882 2.3580508 -0.6610314 -1.3193631 -1.2368885 1.5815102 1.9208603 -0.5807495 -1.6752565 -1.7749082 4.6797585 -2.1841471 -0.86879367 4.5283747 3.206147 2.0014782 2.9985738 2.1854296 -1.7490437 1.7312272 -4.391725 -1.3602109 -2.3090796 -0.8833241 -0.44843748 -0.42468232 -1.0544467 -0.049684066 -2.3850772 0.8640545 0.07956472 -0.5916261 -0.104072064 1.9020087 1.7537704 0.21300113 0.67808944 1.26036 -1.7995158 -2.8765755 -4.6421723 5.4834213 3.948489 4.386936 2.0827448 -2.80192 -0.20032416 -0.17690606 -0.74596465 -1.3946183 -1.2265829 -0.050430775 4.761503 -0.9522588 -0.37176633 -3.8957622 -1.7700272 1.4889107 1.1769646 0.06641227 2.9401617 -1.3116933 -3.5757747 1.1045312 -2.7645762 -1.2083049 -4.6264424 -0.29547024 2.568419 1.1625192 -1.5045118 -3.5060635 1.4670807 0.36804616 -5.046916 -1.8539598 -0.49958712 -1.6817845 3.3512335 -1.5246234 2.3873217 0.89783365 -0.45129922 4.7250023 1.9361396 0.18340996 -3.8406098 -3.550166 4.918837 -3.1889112 3.4550087 2.0360749 -0.5521942 0.87575245 2.0617836 -0.2822599 -2.5338688 1.244536 2.990383 2.112431 1.0061495 -2.8864028 1.2025809 2.3092048 -2.5477052 0.09730284 -0.40421277 1.0155561 7.7094975 -2.7114854 -1.6975676 1.4845097 -2.179423 0.633395 5.7957935 -3.5506198 -3.0153272 -0.46138257 -0.99252707 1.7295134 2.7016366 -0.49177772 1.2369976 -2.8425336 -0.78891814 -0.16547994 -2.5568063 0.5025347 2.9396353 -1.4800193 6.309661 1.4434562 -2.569148 -2.7839966 2.162812 1.0276634 3.8910751 -0.88586265 0.95869005 -0.7885945 3.8891394 1.3859309 -2.79394 0.24878636 2.2349732 2.4380507 -4.2242656 -0.28765124 2.3849688 1.0785546 -2.3431513 0.45092756 -0.36977357 0.8466854 4.4014573 0.4357388 1.5729985 0.73630905 -2.8489652 -2.0529304 3.56081 -0.01602256 -1.1538966 -1.210342 -0.88243526 -6.7657557 3.1362631 2.5583112 1.1306804 1.0737698 -0.91381156 0.04900892 3.3285728 3.2852125 -2.000221 2.259447 -0.60998285 0.59035397 2.6717343 1.1653899 -1.2392921 0.16870429 -1.0952852 -2.5176387 -0.6077727 -4.0016866 -4.58206 -0.46780187 -2.8338592 -1.6968694 2.587458 1.3164854 1.2593031 -0.4486895 1.199732 6.1982665 1.3282613 -0.29075718 -1.9806569 -0.33363622 0.22359088 0.76174015 -2.1709182 -1.5808713 0.20763868 -1.8507115 -0.81964016 0.10570286 -0.5794735 -0.8112242 3.1372452 -2.0179977 -2.301235 0.7367668 -0.37706295 3.8378952 1.5525658 0.06757273 -3.3479106 -0.51011455 1.207082 -3.4214587 -0.087875456 -2.2204113 -0.5060296 -1.997549 -1.1911218 1.8080373 -3.3383431 -2.6859968 -0.773291 1.6875627 -0.13882461 3.313193 1.2316365 -1.8424206 -0.50792116 5.9818964 6.554598 -1.2922007 1.8000448 1.1084203 2.4047089 -1.1408472 -4.446013 -4.4636846 -2.9127214 4.670748 4.3751373 -3.4635227 3.6672356 -0.91976243 5.008157 1.1140188 3.03747 -1.0285016 5.144746 -1.3666552 0.33731914 -2.3915298 0.34262472 -1.2177367 2.9211478 1.9758606	Quinol sulfate is an aryl sulfate that is quinol (hydroquinone) with one of the two hydroxy groups substituted by a sulfo group. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is an aryl sulfate and a member of phenols. It derives from a hydroquinone. It is a conjugate acid of a quinol sulfate(1-).
86289871	1.2254292 3.8876674 1.3317945 -7.276409 1.9161811 -5.700741 -1.1561049 5.973441 -4.930818 3.3628652 3.3502843 -9.503703 -0.8892764 -3.137352 -1.7469852 -3.7884953 -2.1017601 4.443124 -8.921062 0.69597346 -6.108495 -4.80487 -0.37012923 -13.649009 -2.3748486 7.4908533 1.2453929 8.021215 -5.6042595 -5.1295624 1.0020735 -4.6284995 -0.8634436 6.0841813 6.397502 6.340302 -5.614942 14.287336 -3.1183615 7.498773 -3.6569927 -7.8078513 -0.57527435 -0.9445689 -10.181238 0.20259163 -2.7831655 3.8823419 -0.498107 8.002502 5.8633995 4.1437874 5.2205215 4.962166 4.2868958 -6.907468 2.1732116 -0.24863836 1.3440063 -3.689772 -1.6197774 -11.070947 2.6189504 11.578123 5.209389 0.07922208 -0.2258324 -1.1466897 2.0857334 -1.8837276 0.32669595 -1.0450896 -3.938442 6.5265384 -2.5688999 -0.18845052 -0.5121083 6.0796447 1.2592814 1.5322707 -7.50778 -2.8843591 0.42862168 5.9822583 2.9302387 -1.6756998 3.5571923 3.7072914 11.741288 -4.6754117 1.7024897 5.9403653 4.9665146 -0.9840126 1.1236079 -1.0423342 0.13430986 -0.8296775 3.617491 7.144838 5.4896364 4.7410436 -5.9024544 -2.1752849 -7.5220194 4.7476296 0.1759231 3.8497992 3.4195912 8.475648 -5.023298 5.4259496 -7.68607 -1.7968543 2.0193372 -2.5325773 -0.9920411 4.5412602 4.9294147 9.861706 10.275255 4.818145 -8.618117 -0.8048259 2.3669856 -11.990863 6.8336177 10.460477 -0.82659346 4.403929 10.956292 -6.455371 -4.2318296 3.7694168 6.6921535 -3.1094387 3.955346 2.8572016 14.658283 -1.6584336 -8.105214 1.1111486 0.579208 5.644251 11.489615 -14.546606 -5.5626593 10.526192 -7.647591 2.326119 4.239459 -1.0521097 -6.771223 3.1960173 -5.191102 4.60214 7.589244 10.456859 14.182193 0.13556969 -9.783497 1.7287686 -5.400278 -7.3630533 6.7907434 0.7505021 7.826003 8.279493 -3.9395764 7.0940504 3.4200776 8.211921 0.021291733 0.19648254 -2.7206013 -0.6397942 13.645114 5.82303 -12.462944 -13.483022 1.2217534 -0.09863967 -5.939317 1.5485451 7.0235934 4.8239937 -2.3943427 0.76005924 6.115621 8.954412 4.027319 12.448171 -3.3897626 0.20177695 -1.325979 2.7713845 1.4415427 6.6502485 5.2765584 0.97438276 -7.4830937 -1.0812589 3.759565 4.680591 2.230448 -8.51185 0.9562909 0.0020890925 0.89988506 1.3484579 -2.3142161 -0.16129449 4.4296722 -8.919722 0.28798926 -1.9092197 -8.2639475 -1.5321565 8.886247 -4.719952 -3.5688071 5.913373 -4.484064 5.656306 -17.902346 1.3594778 -5.2321687 2.3994029 -6.3646483 7.7361183 -0.2843528 2.1421173 -5.7826495 -3.8628335 0.7300634 -0.17952141 10.864343 1.1374853 -4.8854613 1.0287426 -0.828843 -3.7109077 2.6181276 -2.6766899 5.29094 3.216261 1.6528633 -2.9255004 -4.8405924 6.1940703 7.199902 -0.5058823 -1.6457167 3.2377236 0.50325125 -3.346457 6.656924 -8.190874 -6.868039 -3.4074714 0.8016058 -6.9755745 0.3369564 -3.8603241 4.969511 0.20308724 2.1437943 -6.9132414 7.568532 -3.622074 -5.160373 -2.9999633 0.99867725 2.7172034 2.5924969 10.991866 -4.6304345 -5.51688 5.688296 -4.665428 -6.101439 -1.1992064 -1.6626852 -3.1964638 8.779899 2.0175157 1.0937196 0.38819137 6.6341515 4.7060738 7.6458573 1.3977563 6.1200976 -1.0495985 2.3510659 -9.297327 5.4216514 -0.7868126 5.7821913 6.1438785	(3R)-3,20-dihydroxyicosanoic acid is a dihydroxy monocarboxylic acid that is 20-hydroxyicosanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 20-hydroxyicosanoic acid.
6331411	-3.649465 7.459329 -2.057783 -7.7919645 4.758109 -13.740658 -8.050916 6.3277507 -9.832914 3.7814908 8.608185 -9.283257 4.1905975 2.91577 4.5385823 -5.575612 0.023003988 0.8770922 -14.256125 8.093539 -10.628956 -3.5480707 -1.4645276 -11.389888 2.8176985 2.2486906 -0.2628628 9.061054 -6.8840685 -10.178784 -3.2809405 -4.0473104 4.2398276 7.118662 -1.1513404 7.778092 0.5969497 5.6812696 2.352392 6.2083344 -4.083934 2.5515716 3.1974318 -2.4879842 -7.7166023 -3.35791 11.109268 -4.453629 -6.0998774 6.3775163 11.463825 2.3003871 3.9608123 5.0832925 -1.1192117 -3.161756 -1.5961674 -4.3381715 -6.4519935 -1.2090769 -2.9039352 -2.3893998 3.2470498 4.553019 -6.808828 5.8364186 0.19366492 1.983999 -5.46537 4.3926306 2.2231703 7.299754 -5.447198 1.5451424 -6.554356 1.1421986 -6.5227337 4.3882065 5.197993 12.029408 -2.7274954 -3.5378876 0.31299 2.0810988 0.25356546 -3.0516856 0.7738023 -0.6971376 8.7969885 -1.7691371 -3.3030124 -7.529616 -3.6131039 6.5233974 0.80579615 1.0523334 0.30141294 -2.0080779 -12.027973 3.4363403 -3.9280849 -0.07782691 -4.7638745 -2.9548168 2.533511 -2.096054 0.5308542 -7.1848354 1.3716065 4.058669 -7.257922 -8.573638 -8.970087 -1.2271339 5.880473 -4.5754604 6.021681 2.4561355 2.2859325 10.444303 1.1434696 -3.4073827 -8.158327 -2.6959875 14.101282 -10.392576 10.036955 11.635656 -0.41851115 0.7354418 12.443071 1.6513401 -9.1443 4.7014694 9.589317 1.9611582 -8.245251 -7.754154 3.4676218 6.9064817 -1.6978598 -1.1938834 2.791123 8.287482 18.22888 -9.883653 -3.5058377 5.4223003 -11.478907 2.466516 15.2189045 -7.79317 -14.68155 4.433984 -3.5523407 -0.27554238 3.014595 0.6728106 1.7401503 -12.893842 -3.8115785 -2.394527 -7.2277007 -6.280905 8.691517 -8.193861 16.586775 7.0409327 -4.3791623 -6.2731147 -4.6511946 -3.0808308 7.061919 -1.8293996 6.4769588 -7.327121 13.260892 0.77581835 -13.560803 -6.270865 14.939042 -1.2314167 -8.474323 0.030515999 8.735699 6.4904976 -12.019604 0.8827761 -1.2430296 2.8947093 14.230164 -1.9216427 -0.025059633 -7.5954404 -10.371108 -2.582215 3.9628873 1.9479263 0.58343977 -5.45088 -1.4338942 -17.976383 3.9461322 4.067368 -0.17258917 1.9665965 3.5818644 -2.76917 11.304112 4.603959 -1.200171 11.5493555 1.6260393 3.4587164 8.238929 5.533713 -7.9819803 4.761084 0.10332333 -2.1500533 3.8947697 -7.2111053 -11.651508 -3.417235 -14.746747 3.6165166 5.7539597 -3.3568656 -2.126824 -0.0016963705 1.683366 16.476418 -0.81219846 -7.6455045 -3.015237 2.3962078 -0.4254379 0.7120502 4.0221276 -3.2976458 4.008198 -5.4520288 -3.1584325 -3.053212 -2.2029269 -3.941366 5.8379383 -3.4974778 -10.1377125 6.4398537 6.17631 10.961166 6.5053706 -1.0119982 -9.67306 2.0208797 10.673718 -7.19087 2.2894373 -8.240972 -1.3279517 -6.629243 -7.456623 5.04552 -4.877949 -0.9998805 2.4478796 5.5556846 7.234975 4.7005515 1.2846502 -2.5372977 5.610731 13.865541 17.089561 -7.0527596 4.086243 9.026685 1.3983898 -1.790595 -12.262225 -11.881275 -5.768411 12.369081 8.751797 -2.5077653 6.9947724 -0.7217417 9.49297 -2.8404472 10.28265 0.9115029 9.359502 -4.7127233 2.7474446 -7.531887 2.9278011 1.7696354 3.661948 4.5804534	L-cystine di-2-naphthylamide is an L-cysteine derivative that is the amide obtained by formal condensation of the carboxy groups of L-cystine with the amino groups from two molecules of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, a L-cysteine derivative, an amino acid amide, an organic disulfide and a dicarboxylic acid diamide. It derives from a L-cystine.
91820593	0.6858553 3.3928177 -1.8714613 0.06284243 -0.45415196 -2.1821039 -3.9456618 1.310133 -0.6930039 0.9308056 1.8126192 -1.8864727 2.1280239 5.6687584 2.6104734 0.45603082 2.1929946 1.4051887 -2.6824667 4.0451927 -2.9409833 -0.92008203 -3.0144968 -3.2772183 -0.7305206 -1.056911 -1.5315589 4.5792036 -2.171646 -2.766644 -0.8334623 -0.6719418 1.540464 2.0683942 2.3011844 0.63275814 1.6259732 1.260695 -0.46722466 -1.0379105 -0.517011 1.0554029 3.7763774 -0.8588838 -0.26189446 -2.2586572 4.1376643 -1.9852716 -0.4221885 1.3378376 4.3903947 -1.3354564 2.1981928 0.6880533 -0.9919048 -0.5004628 -1.5376041 -2.3721895 -1.9217227 0.54270774 -0.8276156 -0.23451732 -1.5296221 2.96002 -1.1115086 1.6238139 -2.1266603 -0.15655369 -0.49686342 1.0955302 -0.34306115 1.9682581 -0.6501221 -0.98378474 0.13359752 -0.71880376 -2.8762965 4.0818357 3.2487478 4.3787293 1.0908978 -0.6989569 1.9175752 3.0101202 -1.444351 -2.3872402 2.1808915 -3.0846705 5.8919806 -2.5830083 -0.24072807 -2.8789878 -0.7250942 0.77761483 -0.69315207 1.7144923 -0.6259222 -0.76878226 -4.1431828 -0.45140666 -1.8644086 -2.8688033 -4.094368 -1.4162524 3.3584592 0.46801972 0.39772636 -3.8383126 -0.8073165 2.5890334 -1.5745864 -2.5753458 -1.2559155 -0.18475446 4.208811 -2.2485533 2.0367494 -0.29763016 3.1501815 3.873299 0.6712624 -0.4487618 -2.7577026 -0.16449279 4.703363 -4.5341935 4.114583 2.7218325 1.2574173 3.3490343 3.931703 0.14070131 -5.1430864 0.85862005 4.943488 2.0183127 0.8186534 -1.7763451 1.6964521 5.1028304 -1.1981627 0.8603735 0.9552591 2.6392512 4.5924654 -2.4807265 -1.1850173 1.7087678 -3.5294726 1.7653128 2.2571163 -1.3862717 -6.934435 -0.00928865 -0.6320183 -0.7873004 2.0356233 0.090266146 0.9203946 -3.8532362 0.33745414 1.221662 -3.4433165 -1.6565393 1.6894864 -3.4859133 3.8789296 1.7430005 -1.6667095 -1.3656867 -1.1664504 0.12501472 2.5700753 -0.8236802 1.3839505 -1.0190513 -0.17100412 1.2308004 -1.391242 0.8230096 2.7118812 0.64899576 -2.4875998 -1.8666714 3.0066466 -1.6225958 -4.209736 2.5869958 -1.0876933 0.5240562 5.812983 1.1464475 0.71143055 -0.7405968 -2.8023472 -0.107778154 2.7442744 -0.896787 -0.13816145 -0.35139185 2.4276586 -5.94453 3.1576343 1.4278201 0.54389924 2.5366852 0.75275254 -1.2016958 2.3286905 3.9457278 -0.6922321 3.3819675 1.0848736 0.21934798 4.007259 1.0238063 -1.4679601 0.8202088 -1.4737251 -1.546902 3.4128299 -5.2854977 -2.1831057 -2.562512 -3.709372 -1.9243608 1.6141751 -2.7185879 1.8114533 -1.4342349 0.40729892 3.4011803 3.3461685 -1.3254465 0.21604067 0.1933546 -0.87697935 1.3647219 0.7037984 -0.8817002 0.64345485 -4.8519473 -3.1330485 0.31756443 -2.6307523 -2.4787602 2.4379947 1.3365489 -2.953638 0.16570276 1.5356104 3.5355835 3.16814 0.3485427 -1.8015945 1.583754 2.943738 -4.9698114 1.2691975 -2.947808 -2.7147725 0.6932055 -5.545379 0.39362046 -5.29087 -1.9059074 -0.21883054 -0.72741044 1.8387859 2.1244953 1.3140533 -0.9784095 -1.3932481 6.462498 4.7872877 -4.647507 2.409524 2.5112991 -1.39997 -2.710529 -4.316129 -4.3205523 -4.402328 3.5115113 2.4408796 -4.3153243 0.1142053 0.20571303 2.4047966 0.4400214 0.99059755 0.7882364 5.3864713 -1.3402566 0.75856286 -2.5299 1.1167486 -1.9749615 -0.5188835 1.7379152	6-hydroxy-N-methylmyosmine(1+) is an organic cation obtained by protonation of the tertiary amino function of 6-hydroxy-N-methylmyosmine; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 6-hydroxy-N-methylmyosmine.
439238	-0.9197679 3.4065418 -0.9931243 -2.1473906 -2.4651048 -6.534495 0.30931583 1.6690371 -1.4480615 0.6534852 1.5623139 -5.0416017 -0.1490292 -0.72484875 -0.80588347 -0.3686729 0.37371513 -0.4208526 -6.657325 3.7212915 -3.656389 -4.8214025 -0.71373034 -4.5996943 -2.004622 0.7759248 1.5186186 2.4616451 -2.000193 -3.9295862 -1.0028349 -2.2706494 0.6519512 4.3477335 1.6630962 4.2363524 -1.3828355 3.8487344 0.19334115 5.619254 -3.4732652 1.5795504 -0.6117662 -0.41151616 -4.140337 1.1507081 0.3378973 1.3353795 -2.1675193 3.4417353 3.212261 2.326917 0.06606834 2.7001529 2.8553245 0.8650594 0.53699845 1.8014258 0.60011387 -1.7484815 0.14345092 -4.043229 2.5732656 4.202932 -3.2971346 1.8536334 3.512732 1.3318107 0.7677656 0.6587243 2.5693815 3.584552 -2.8904068 -0.09198394 -1.7696317 -2.2096152 -3.0347443 0.61278754 0.33738524 3.2443888 -3.4459689 -3.284616 -0.92599285 3.375461 1.9465237 -4.18581 -1.6115406 3.2186666 3.3554316 0.4556144 -0.31346276 -0.7897522 -0.19331391 3.4074135 -0.49140698 2.5266724 0.25604844 -1.4614291 -2.889674 -0.6001515 2.1217363 -0.27045697 -3.3151443 -3.6146357 -0.91825956 -1.4449224 -4.25266 1.791231 -1.2827301 1.7412736 -1.0793978 -2.534483 -2.7043133 -0.27768847 0.3159587 -1.1291828 0.5816014 3.5385735 1.468638 2.7841702 0.52185047 1.0001677 -3.4165955 -2.1413767 0.30864492 -1.5798392 4.6160297 5.64247 -2.3121288 -0.26393813 3.1348293 1.6654899 -4.0119133 1.9438131 4.411689 -0.20168932 -0.79818267 0.30671975 8.701019 -0.43469244 -1.8059504 -0.18120822 -0.29338378 3.4386008 6.3395085 -6.471443 -2.2451978 2.34485 -0.26564077 1.1785771 0.4348591 -1.3186411 -4.6979914 0.8368669 1.5063543 1.8114007 5.750018 2.8108294 3.792358 -0.38801482 -5.2273946 0.9275902 -0.43491447 -2.7331738 -0.43700796 -3.602198 7.3845105 1.9907738 -2.520964 0.64034116 -0.6153654 3.022986 2.8663032 0.8840477 -1.2361487 0.20686829 7.594495 5.0064397 -3.6905963 -4.824388 2.1668267 -2.8202515 -5.583918 1.8419411 3.071172 1.8841156 -2.854461 -0.079204 2.8121407 2.3743372 4.9899526 4.2873034 2.7250192 -2.0915976 -0.8065576 1.1906607 3.4567623 1.7549084 0.70176214 -2.1220148 -3.9742062 0.8208323 0.990384 2.824538 -0.47530904 -1.2361866 2.3735468 0.5987157 3.3045418 2.4152143 2.3538516 0.21629636 0.23981567 -0.1104075 3.6495707 0.13216954 -4.643408 -1.9271656 4.4573417 -0.73961806 -1.5658255 2.9554918 -2.7948544 3.7721934 -5.894921 0.052702934 -2.797628 4.1950173 -3.1917462 2.6342824 1.5325466 2.8275342 -3.1391017 -0.7421411 0.9765961 -0.21593195 1.9388441 -0.27991328 -3.0569458 -1.5630292 -0.46642533 0.5501974 -0.40798175 0.604933 2.1194816 -3.242739 -0.9913969 -0.8756883 -3.2721395 -0.555544 4.9292107 1.8012862 -2.7025223 2.4178102 -1.3792275 -0.4777216 3.3744872 -2.043867 0.13242894 0.94993603 0.8488416 -4.2024693 0.018855112 -1.303188 -1.0080893 1.0011034 3.2610972 -1.2717752 2.7061596 -3.5413768 -0.2855494 0.4098293 1.1568031 3.3527906 4.210227 2.0322485 -2.0935807 -2.7984955 -2.0376458 -1.6607893 -3.1668973 0.30132836 1.85057 0.46599114 3.7040749 -1.2879368 0.53724736 0.19461758 2.538157 0.22205223 5.7449656 -2.9138427 3.6963234 -4.036445 -1.9301938 -4.7528706 -0.9872105 -0.96543473 4.9363995 2.4436178	L-erythro-isocitric acid is the (1R,2R)-stereoisomer of isocitric acid. It is a conjugate acid of a L-erythro-isocitrate(3-). It is an enantiomer of a D-erythro-isocitric acid.
91848707	-4.272178 5.888202 -0.5469224 -0.053720288 -0.5272824 -19.004831 0.8635782 0.864555 9.651112 4.6336246 2.1530616 -5.584168 -6.6219406 5.9259124 6.536327 -3.1601954 4.560919 -6.849094 -20.50932 10.92126 -6.663264 -14.659993 -7.5962243 -6.075417 -5.6897135 -0.31753173 3.028489 7.0428057 -2.1827168 -4.5425215 1.1386433 -2.2556636 3.2364035 10.108464 10.993372 3.9036698 -4.152618 8.601737 0.88389677 0.052212104 -7.8572607 5.1332536 0.7994562 0.7394104 -3.6089067 -1.4397414 2.2984653 2.849288 -2.8929389 17.939497 7.2810783 -0.6328209 10.529729 4.683794 10.505159 2.7789366 -6.5186796 7.821293 -2.9090476 -3.2319481 5.1931667 -7.6307735 -0.04174129 5.288681 -8.415153 1.6762251 5.769187 5.002781 0.16071647 -3.1750824 3.1261873 1.8132457 -8.209627 1.7002554 -1.2682031 -7.646558 -15.738805 11.166217 4.370429 6.041257 -5.9859996 -7.1587515 -3.7112896 2.9516962 4.858787 -3.8606896 2.3372045 2.9155865 9.017641 -2.4582827 -0.6379701 -0.2444901 -2.3453274 5.2773733 -1.7887167 -3.1136787 9.943259 -0.19770116 -2.4333045 -1.8606026 5.289214 -1.9096174 -13.696659 -0.45829043 8.16202 1.8793303 -3.8188834 -0.26669538 1.4047883 2.7733905 -9.479296 4.2591724 1.8606911 -2.2672224 11.416173 -6.88426 -2.049366 5.156925 6.901424 10.792719 8.402625 2.4273436 -10.1325445 -7.1971407 7.8704967 -13.586761 15.483984 6.3424 -9.783302 7.368613 1.9796491 4.367682 -11.330721 14.023644 17.122032 4.2614937 5.373629 -4.162878 14.831697 12.536968 -7.549491 -1.177972 0.9317975 3.6397789 20.228434 -8.645589 -7.373808 12.798157 -9.515256 0.77345735 8.251375 -0.4194404 -7.689475 2.228952 0.8765694 4.0646677 16.835825 6.3363957 14.510226 -3.6400867 -14.797882 0.90859586 -8.035342 1.1830853 4.900606 -3.6134577 23.642263 5.9061327 -12.179906 -2.336257 8.06043 9.851239 9.475012 -1.2523164 -2.9973264 0.8990122 13.489749 13.495123 -2.6784034 -1.1954463 -6.71583 2.7308447 -10.750928 0.13681327 1.9380069 -1.0622814 0.4544545 -3.9974337 4.742927 0.041780375 6.3024282 5.6277485 5.10507 6.593339 -0.7961603 3.012579 5.7558355 0.41065302 1.2497774 1.0213468 -2.9975913 -6.5240326 5.9972863 13.037787 3.2591996 0.96552837 0.3371442 0.22689298 2.379703 8.284683 0.060039774 -1.1458198 -5.4429717 -3.8271356 -1.1108379 5.996627 -2.8491404 -2.0602114 3.8144505 -5.251048 -3.204348 -0.46445882 -5.2284117 9.367401 -4.41863 -8.62642 -6.2348776 5.8627405 3.539719 4.188247 1.8407773 6.305534 2.0939224 1.4445752 -2.1247401 0.5256135 8.075548 -0.35761777 -12.706498 -5.728447 -2.278136 -2.1111543 -2.3136942 -0.71010673 5.4761963 -0.18819822 3.833512 -5.7885528 -3.8167896 -2.986508 4.006729 4.9458346 -4.746015 5.4647503 1.4109446 4.909068 2.2688093 -12.580665 -2.7857864 2.7093117 -4.1450377 -7.1193466 1.570603 -1.4868252 -1.2463 -4.933669 5.6539645 5.7167015 6.980196 -0.18726498 2.2530007 -0.8809112 0.7349167 6.9253063 13.200134 8.765952 -1.082655 -4.600221 6.857068 4.12999 -4.7816634 -1.6926682 2.2712722 4.611676 11.845124 -10.432434 -2.1419208 -2.5778904 12.008355 3.699929 7.490672 -8.506457 16.035667 -2.689344 2.166512 -14.557673 -0.6608298 -4.654292 9.326547 4.727039	Delta(4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S is a Delta(4)-beta-D-GlcpA-(1->3)-D-GalpNAc4S in which the the carbon bearing the anomeric hydroxy group has beta- configuration. It derives from a 4,5-dehydro-D-glucuronic acid and a N-acetyl-beta-D-galactosamine 6-sulfate.
86289665	0.8480152 3.0645201 0.5539216 -3.3354044 -1.8694001 -8.077891 -1.4826618 1.2889668 1.3792844 2.9933105 3.154018 -4.237221 -1.880575 4.118975 1.3759711 0.3909281 3.4876754 -1.6841688 -12.911061 5.11154 -4.505024 -7.6898613 -3.1761684 -5.878485 -5.4126062 2.1836405 1.4208212 9.249466 -1.0609407 -4.2689166 1.2294645 -2.0272338 -0.1605974 5.632725 11.069872 2.8159826 -2.0037835 5.970305 -1.6565351 1.4615312 -4.0164394 -0.32740983 -0.41911632 -1.3766733 -3.5312078 -0.24038282 0.19431286 1.2163916 0.18230128 7.5331492 4.6360674 -1.3536183 4.307015 0.6882585 5.1893873 -0.81322587 -0.80506194 4.5361013 -0.87006 -1.7438726 0.53603435 -4.41722 1.0849856 7.7202954 -2.4423509 -0.15065058 2.6936703 2.8546624 2.4800842 -5.648751 1.0797379 3.31066 -7.419122 2.4566128 -0.97175086 -2.0724518 -8.088021 7.1680913 2.328968 4.3126163 -7.0845838 -2.2073014 -1.1351008 4.5339737 2.7818236 -3.7971885 0.6098431 0.1808218 7.1293106 -3.3768702 -0.94403964 -0.006146878 2.2898533 0.96633214 -1.9625769 -0.41209123 1.2429652 -0.2778867 0.43859556 -0.86427164 4.5954313 -1.0615158 -5.3087587 -1.9341606 2.0550184 3.416833 -2.9187949 -0.9555284 -0.12799785 4.342785 -4.516127 0.0039226115 -2.3755856 -1.8119302 5.2881913 -4.0832787 -2.4270992 4.9554515 5.142617 5.231937 5.923894 1.145808 -2.4728074 -1.370898 3.0440042 -11.988993 8.944547 6.766874 -7.600379 3.5538437 2.7927074 -1.2358247 -8.588269 6.439032 8.974162 0.43711087 2.345305 0.30953312 9.408233 6.282119 -3.5630603 0.13322856 -0.24522369 2.9196527 8.551026 -7.718106 -5.0757275 8.56032 -6.6963077 0.42670953 1.8222911 0.93237734 -6.798894 2.4753847 0.08210553 1.7516305 6.757464 5.713103 9.806793 -4.1668983 -10.08276 1.4381965 -3.1835697 -2.6814673 1.3128225 -1.2562696 10.351386 7.5582957 -5.2617164 0.6000823 2.7213662 7.4297414 1.2277606 1.14082 -1.9671868 -0.8962593 8.283434 5.68532 -4.2609715 -3.2931333 -1.029025 -0.28755987 -6.0521894 0.9583695 3.2868137 0.56460595 -1.6864834 -2.7005389 1.412252 2.389304 4.260045 6.414698 1.6196358 -0.75556403 1.5017405 3.394769 3.33978 1.4075178 3.0978096 2.3054616 -0.5588776 1.7443938 3.4315412 5.625133 2.1881247 -1.4253713 0.38854417 -1.9445242 0.90686506 1.4596509 0.5432986 -0.84612966 -2.6141553 -3.9127262 -0.33279887 2.2196362 -0.1200954 -2.0824442 2.5614302 -2.4108324 -1.4677055 2.1236079 -3.0425124 4.5986524 -6.161568 -0.90455925 -6.187973 2.1715481 -0.16843781 3.1146865 2.3231666 1.9083773 -0.40165013 -0.70893997 -0.40294135 -0.6345573 6.471854 -0.95323515 -6.3349075 -4.1405663 -3.177169 -0.15857367 -0.48938525 -0.051695302 3.4406939 1.9252173 -0.7009599 -1.555409 -3.0232658 -0.45018736 4.714133 1.3299285 -2.4527507 2.852699 2.3527775 1.0809636 4.204627 -5.729696 -2.5873835 1.147929 -2.6313415 -2.5325572 -1.4767611 -0.8253718 1.2046673 0.6114893 4.9697495 -0.8428851 4.735151 -1.4382586 -1.1661438 -1.7038965 0.8119738 0.4034004 5.2724123 6.6147914 -0.5948586 -2.566145 1.5686709 -0.11198147 -3.3472443 0.25739086 0.9223939 1.1619987 3.071306 -2.0711324 -2.9472659 -3.0863929 5.7779894 2.8100688 2.3786905 -2.9564312 7.7292 -3.3007033 -0.2557514 -8.305325 -0.29856923 -0.9549979 2.539316 3.0865896	Ascr#13 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,7R)-7-hydroxyoct-2-enoic acid. It is a conjugate acid of an ascr#13(1-).
16061089	3.2101579 6.7834597 1.2190161 -3.288304 -1.8958414 -6.3725014 -4.897133 1.0218004 -7.30059 7.1619864 10.713639 -5.859121 3.2951398 2.3799067 2.3837173 -4.0758324 5.438489 4.5786147 -12.154824 3.7442834 -0.45385057 -2.5333657 -1.5124077 -7.8615494 -5.3551083 5.0740623 1.6007137 10.577053 -3.433751 -6.045435 0.19482887 -5.2302322 -2.9887953 4.9944053 13.541523 5.8333282 -0.5041702 9.157841 0.054027513 4.096731 0.28173688 -6.38782 -1.3901192 -1.0388148 -7.5444283 2.2473044 -0.23237883 2.1618726 -2.1693604 5.9004884 7.730586 4.1056237 7.544009 6.1403923 3.7341747 -4.8506823 -2.3123574 0.9476391 -0.15826556 -3.7332463 1.1408792 -8.920731 -1.4034786 11.732801 1.4364406 0.16721553 2.80339 0.6810133 4.578692 -10.232686 3.721245 -1.8091189 -3.996577 1.4712582 0.358841 2.2302341 -4.563353 9.061801 3.1543756 2.151882 -3.5390682 0.03404978 2.408765 10.047679 2.2826152 -1.0348703 -0.7474851 -0.41820988 8.83366 -8.49362 1.8133725 3.7054076 7.5205593 -2.2701697 -2.591975 -1.2863551 -0.14522278 1.063458 1.6301451 1.6284795 3.480788 0.109050155 -6.5596995 -0.6852543 -5.5030575 6.00269 -0.25562298 0.23757422 3.8695838 6.5880833 -4.124339 1.5959113 -9.417907 -5.167737 0.28174964 1.062745 -7.0518656 7.119474 7.0125656 9.03837 12.720675 1.1080623 2.164617 0.5591754 9.752122 -18.961697 10.188931 11.924011 -5.902355 10.36903 8.923999 -6.264146 -5.419744 4.1944737 10.054191 -2.919551 4.5918574 0.6770463 11.317454 6.04616 -2.5566003 -0.44692284 3.1635914 4.874025 9.81571 -12.869638 -4.1960735 10.579676 -8.239148 -0.784506 -0.026485369 -1.6564268 -11.030488 1.6330363 -2.2333527 2.1337476 1.9711261 8.244005 14.489626 -4.010054 -12.335384 4.8491654 -2.2662263 -4.607309 8.501004 0.3126282 5.6691084 10.393692 -4.6203804 4.643747 0.7956258 6.5930357 1.0054438 3.079932 -0.8074577 2.5470133 11.431557 4.111018 -5.1755447 -2.690702 -0.7689781 3.1699326 -5.2461896 0.0529109 7.2315836 1.309571 -3.3805087 -2.8585587 4.0486794 5.6294866 2.4400957 8.680974 0.65760106 -0.47778258 2.6124494 6.325086 5.8327417 3.5298924 5.595626 3.0950134 -0.006549716 1.4077812 2.1928403 1.8414648 4.196305 -4.7172627 0.7224779 -5.329926 1.4248846 -1.6901015 -2.4459918 1.9451735 5.6268544 -9.5613575 3.809683 -2.4366925 1.5436746 -7.2577615 5.1591077 -4.9064183 -3.8901563 8.19566 -5.805562 4.5669966 -14.3848295 3.322882 -9.23698 -1.4349377 -3.734899 4.9960546 5.3664236 0.75023484 -0.15083987 -4.3209953 2.2121766 0.7961147 11.014318 -2.571568 -9.397984 -6.7772384 -2.623524 -1.8563164 0.45561352 -1.5546092 0.22198209 3.4904563 -1.2412335 -0.8591211 -4.555885 9.801155 9.392802 2.2570517 -2.4105113 1.8306859 5.224688 -3.388714 8.891926 -4.093775 -9.722723 -5.6604414 3.1307812 -4.9915466 -3.5609918 -3.4544063 1.211455 0.89753497 7.227238 -3.7041073 8.672974 -2.105783 -5.090402 -1.3782679 1.0915364 1.7148352 -0.024820752 12.546454 -0.6065769 0.68186444 6.8946958 -4.339717 -6.4170327 5.82022 -2.0638785 2.0534792 6.5965915 5.400107 -0.10810829 -5.1948576 8.149525 6.7020025 4.387527 -0.025694534 7.04028 -0.8696768 4.5737023 -2.5158334 2.308234 0.13009435 1.1008886 2.6368032	17(18)-EpETE is an EpETE obtained by formal epoxidation of the 17,18-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It has a role as a metabolite. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 17,18-EETeTr(1-).
439493	-2.8023043 4.3049455 -2.5454135 -2.2285607 0.918581 -8.437775 -3.5697951 2.3627205 -0.5614768 1.7380205 4.9081078 -6.8370547 1.0085195 9.249009 5.8088675 0.6429906 4.222509 0.45203698 -10.986179 4.168835 -3.312209 -6.4842677 -0.14910343 -5.366289 1.1604427 0.83006257 0.5468719 7.501293 -1.4299679 -2.1829548 0.36531892 -2.09375 4.551092 4.4851727 1.1814036 2.6831186 1.0587219 1.7330604 -0.8511027 -2.2533162 -3.1948707 2.4001772 1.3423421 -5.527734 0.8777813 -3.8790264 6.9333496 -3.1808736 0.80733556 7.623028 5.63237 -0.32121155 3.8381996 2.5421531 -0.30871138 2.2109056 -7.934113 -3.0598125 -2.7121556 -0.5902524 -2.4278278 -1.5503943 -2.5511312 1.4718297 -1.1009192 -1.5405345 2.205807 3.1305795 -2.0823057 2.947423 2.7616076 0.60447437 -0.047375098 1.4750664 -0.80465627 -4.950553 -7.2859387 9.1323395 7.933211 5.58671 1.9817656 -4.148045 0.56386346 -1.238691 0.36983687 -1.8331388 0.81581795 -3.1275275 9.188873 -4.1440387 -0.3383101 -5.8262634 -1.1571096 0.4568593 0.4809975 1.1748503 2.1734579 1.2573225 -5.5236807 -0.84627247 0.5715028 -6.736427 -8.588809 -1.4380189 7.571877 1.7025585 -1.4414755 -3.3442686 2.1180296 -0.97101665 -4.7310305 -2.1780212 -1.4907036 -1.4486604 8.529242 -4.854088 2.1845748 -1.9306414 2.474818 6.631918 3.5515373 -0.057524778 -6.2122207 -2.8010972 7.9620924 -7.2720065 5.112141 6.0599394 -3.8794444 2.7277317 2.4752457 1.6430387 -7.7986374 -0.13486123 10.6504965 6.3474607 -0.58723646 -3.689616 3.8480577 7.3759303 -2.623622 -1.351541 -0.6849464 4.4852314 10.196764 -6.543034 -2.026588 1.1300122 -7.5891314 1.0290389 8.965867 -3.184028 -13.839567 2.824551 -3.027774 1.5956795 7.7626348 0.29281282 -0.89837986 -7.7694564 -2.966055 0.58600783 -2.01774 -2.859573 6.666774 -2.3495674 12.399416 3.9444249 -4.230454 -6.4376383 -1.1017826 2.0454676 7.254789 -2.3610306 1.6149962 -2.3886373 3.6132488 1.4675714 -3.386767 4.93458 3.055329 -1.872108 -10.008386 -3.590078 2.961829 -2.281317 -4.118193 1.0191964 -0.46328518 0.86226 3.9965386 -1.0739005 1.1601897 1.3386639 -6.462106 -0.27181494 4.949919 -2.678005 -1.5816891 -0.65777916 2.2381232 -9.650527 2.2961602 4.2601547 0.8868704 -0.3768831 -1.2963713 -2.8558197 5.522209 2.4861083 -0.18943648 5.538843 0.44046107 -2.401485 2.7110505 1.8541528 -1.047523 3.5130744 -0.34862006 -4.3240323 2.776028 -9.2192 -5.3576546 -0.4631839 -5.810558 -3.001552 4.314581 -2.2985098 1.1020244 -4.1464005 5.0460863 7.823551 4.0357256 -1.0423349 -4.368373 -0.5370155 -2.1955836 1.2613268 -0.31530514 -4.0266156 -0.77035075 -6.2732253 -5.795659 0.61825943 2.3575726 -2.5337644 1.7644676 -0.70910364 -2.3730726 0.2190093 3.0332532 7.7759356 0.76073754 2.8550081 -3.119152 0.12962216 2.960238 -6.4330654 -0.6071479 -3.5740883 -1.3151027 -4.9694858 -4.722687 2.6922991 -7.802975 -0.58926046 0.3617742 1.3320397 0.68653893 4.4060755 3.2465775 -2.9591548 -0.6687881 9.189647 8.950766 -1.4912536 4.2118373 4.965684 2.6607816 0.6602588 -9.190855 -6.832901 -3.9534664 7.025259 6.205265 -6.309285 1.1233449 -1.1870297 8.233253 2.4423892 -0.8123968 -0.39973938 8.039809 -1.2205172 1.8470356 -6.3420067 4.4066267 -3.976539 2.4898722 4.2862835	Fustin is a dihydroflavonol that is the 2,3-dihydro derivative of fisetin. It has a role as an antiviral agent and a plant metabolite. It is a tetrahydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a fisetin.
91636	0.84198236 13.164914 -4.0202465 -0.814032 4.3213816 -13.651096 -13.724682 4.7069254 4.422524 5.779361 8.532481 -10.643314 -3.6205714 15.443981 5.4206305 -2.7193675 3.0302565 -0.24291879 -20.228195 6.861332 -7.9939547 -5.7544703 -14.740777 -5.938819 -6.901633 2.5587168 -4.199363 8.134301 2.962092 -7.7733955 3.5539637 -1.1072215 6.85732 9.800509 11.928545 1.0984981 2.0930712 5.4538617 3.5487986 -7.593024 -7.831255 0.63140386 2.3183367 0.090035856 -7.562745 -3.2322738 8.966811 -3.5859227 -2.7750094 6.0361013 10.989436 -4.064959 8.035615 6.51696 4.9986057 -1.2488527 -3.6834433 -2.6335382 -7.687333 -2.3100517 0.9812811 -4.851667 0.8277268 8.215436 -5.721141 -1.6624558 1.7588274 5.332444 -3.374173 0.7225665 1.6136577 0.27571505 -3.5586715 -0.30925828 -0.8456728 2.5496526 -7.3502464 6.721373 7.097581 4.587073 -2.1354775 -6.898214 4.0942316 4.652576 -5.0423064 -1.3028286 6.2689805 -0.007212609 6.604629 -6.722196 -1.9081745 -6.7515264 2.037738 -1.6813636 -5.191727 -1.204659 2.126875 -3.3709633 -3.618435 -1.9150851 3.052595 -0.70576435 -12.047637 -0.730405 9.157954 2.6707335 4.5045867 1.9727621 1.0315983 5.4020185 -5.418467 -2.1723688 -1.3508704 -6.4388013 14.69743 -6.8471775 0.2467744 2.3936117 13.190346 9.046367 7.4292464 -1.931387 -14.496453 -2.8770528 11.286081 -9.997374 16.60642 5.5635724 -4.854154 6.388235 0.5089686 4.206139 -12.550034 8.67309 18.714825 3.6043022 4.4838457 -2.9136872 9.242533 11.3801155 4.8190794 -3.9846132 7.413453 8.490579 11.143849 -1.9305723 -5.248973 14.224522 -15.811231 -1.2389569 10.695901 -1.1423521 -14.462717 -0.1262888 -0.65555 -0.82575214 10.698278 4.9679165 4.112488 -7.9404283 -4.713492 -2.4510229 -11.808365 -2.8642943 5.2191405 -9.352114 22.213041 6.781688 -5.51673 -3.9361336 -0.068132356 -4.310223 11.359487 -7.1534724 3.578717 -2.514099 6.2150397 -2.2389033 0.59045553 6.0005326 -1.2834607 -0.7412431 -3.5422056 -4.5711493 7.7366376 -0.8076176 -2.5262148 -3.663831 2.0407865 -5.260809 14.795748 -3.170341 -4.309993 -0.22071777 -7.428417 2.06646 -2.319581 -6.173968 2.6188908 -2.9842408 5.2800975 -6.9831614 3.872283 9.508612 5.698923 1.764762 2.2161827 -7.4346905 9.052302 3.4730287 -0.17642471 6.746927 1.8907406 5.717453 2.1681106 8.670472 2.136957 6.376172 -0.98695475 -5.7606783 3.4580264 -20.560549 -6.75411 1.0219781 -6.869605 -5.015882 1.6447668 -11.44883 3.6150236 -5.091772 0.48840222 6.5353584 3.2336342 2.7796054 -1.4594399 1.673279 4.3857455 1.9942685 -1.6045642 -1.0356212 2.589603 -13.055866 -8.582833 1.4480388 1.936359 -2.7484202 7.95591 -2.8724754 -5.8312826 -3.623748 9.400382 5.87069 6.6247754 3.4116373 0.320471 5.569922 4.2050614 -12.347163 -5.450756 -6.949277 -4.7988715 -2.350536 -4.883775 5.0712366 -5.9007816 -4.1845675 0.27321637 2.5152764 5.254598 5.414716 2.3138514 1.0855824 5.431956 6.1131573 19.290525 -1.7898831 8.390567 2.2190921 -4.0020514 2.3429656 -2.8411317 -9.080888 -1.5536486 5.409417 3.366697 -6.3832126 -4.3690004 -7.2155337 3.8008156 -3.6246836 4.0399666 1.2260991 10.758594 -5.958733 5.028698 -7.9083214 1.6008747 0.5227411 1.2696289 0.2678811	8-(4-chlorophenylthio)-cAMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 4-chlorophenylthio group. It has a role as a protein kinase agonist. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, an organochlorine compound and an aryl sulfide. It derives from a 3',5'-cyclic AMP.
52952426	5.5120397 21.790827 2.2277086 -8.726637 -2.3643315 -35.724762 -8.434875 4.6988535 9.526491 13.558584 11.633166 -18.794151 -16.625034 22.212069 7.809916 -7.762921 18.177225 -8.19483 -56.443172 21.95541 -20.29474 -31.68777 -25.295086 -17.033169 -26.062534 10.025231 2.304348 31.534832 -0.99139893 -19.561346 9.58644 -8.05365 0.96852446 23.60715 48.136623 -1.8020505 -8.310441 28.356955 -1.8684932 3.3680477 -26.516964 5.5297527 4.2958875 -4.261276 -13.771163 -9.24225 1.4885286 5.815287 -1.2455204 42.067078 25.928059 -3.3448572 18.943304 2.6134846 29.012016 1.6824307 -8.293138 15.084848 -10.373977 1.1137352 7.6853895 -24.32445 -3.5444067 29.967136 -5.85841 5.2590494 7.7839603 13.398849 8.311487 -18.793999 -3.8982656 6.459546 -27.203741 12.208708 2.1406174 -14.753349 -36.77649 38.255802 3.9105744 17.708452 -31.65855 -12.085703 -5.496495 18.806852 12.320478 -12.571719 13.829926 -4.4626293 35.38379 -18.4961 -2.3477733 0.97848046 0.47670636 7.4397025 -9.388843 -3.4291553 11.768698 2.3474495 4.0680346 -4.106814 19.678715 -11.935483 -31.589952 -0.26352596 14.660372 18.880457 -4.2332883 -10.281244 -1.6024638 18.35913 -16.677923 12.873175 -0.61739695 -4.9803424 32.756657 -20.739744 -5.000372 13.557311 29.991592 24.593542 22.18262 10.98897 -24.025188 -12.331836 21.585966 -58.217476 47.115265 21.282633 -20.530333 23.139606 13.472892 1.4180804 -39.744232 40.09349 51.778473 10.239516 13.739204 -3.9217515 32.882374 33.153522 -16.254343 -0.21259783 1.8577625 14.560347 43.841072 -25.160482 -21.406609 40.70481 -30.007532 4.3976707 14.658439 5.5024147 -29.2941 12.1128 -6.111796 5.569645 36.313496 22.613213 45.479477 -19.391764 -43.66326 7.2385926 -22.412922 -11.675877 10.697598 -6.7233763 62.603626 32.23064 -27.74537 -1.3574702 13.409347 31.815474 11.583612 4.588841 -13.003126 -1.8478931 23.231411 27.418507 -20.071856 -12.912803 -13.284159 5.704311 -31.298313 1.7133733 8.863293 -5.638732 -2.0773296 -10.256937 7.67314 6.825658 16.677528 24.347006 8.331642 8.141604 1.7542466 7.352331 10.0330715 3.3873188 9.830916 10.868024 0.5247556 -7.1647015 14.772096 38.41108 12.771583 -3.5517302 -0.0051738173 0.8451381 2.359968 19.89781 0.767546 -11.817211 -8.5306 -18.972147 -5.613103 15.629422 -2.7777095 -8.7089615 8.767495 -10.598928 -1.7824391 -5.405633 -10.4596405 13.835515 -26.03837 -15.746645 -23.49925 2.4286993 2.8517394 14.364154 2.0751784 8.151205 6.709796 -1.1253312 -4.654031 5.5553493 26.70391 -2.3689437 -27.88163 -17.531157 -12.950929 -11.212745 -8.452998 -2.8666627 13.612667 5.756794 10.589871 -12.905741 -14.332656 -6.819978 18.680874 10.845014 -9.900993 13.998735 9.510586 18.24764 10.794764 -34.786457 -16.676435 0.9069929 -20.972435 -8.513927 -5.8713036 -5.162417 0.21288216 -6.3583603 7.7106104 -0.9148377 30.57507 4.173853 -0.36514163 -12.213346 5.5875783 9.624061 33.226295 19.67709 -5.844016 -13.0554285 11.658785 1.4713745 -19.312542 -13.593427 -4.80269 10.869412 21.793861 -15.289755 -11.938292 -19.511484 30.910599 12.781968 14.218501 -5.269123 39.3155 -4.0807467 6.639918 -39.992237 2.6454277 -13.36722 7.517932 17.412838	Pescaprein XXV is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative and a dodecanoate ester. It derives from an isobutyric acid, a dodecanoic acid, a trans-cinnamic acid and a jalapinolic acid.
3152	0.1706132 6.3884864 -2.0542703 -3.0491216 -1.0506375 -5.4956293 -10.768932 0.8580755 -3.9513633 3.8575954 7.3404455 -8.043247 -0.8377805 13.314816 3.160722 -1.0544727 7.3199873 2.058894 -9.0885 7.5040836 -4.5965366 0.2826082 -4.2119303 -7.956022 -1.7155784 0.2050041 -1.7159978 13.330638 -3.1385324 -2.4491181 2.189117 -0.48756135 2.4344702 5.1476173 1.9331002 2.3149314 1.3447354 3.5273867 -2.081074 -2.7228146 -4.277679 1.9085236 4.2034864 -4.3274584 0.656653 -7.0521646 8.029015 -7.588677 0.42714483 3.461142 6.560621 -2.6314387 3.3684733 2.2317095 -3.0953023 2.183497 -3.3362343 -3.160968 -5.682045 -1.1762687 -1.8708218 -2.226136 -4.6964536 7.0888486 0.79279965 -1.6566817 -0.7520252 -0.11035128 0.81057686 3.5092528 -0.89729226 2.010366 -0.8796036 0.3642102 0.4435094 -3.5589213 -4.708502 12.986668 8.424116 9.611257 -1.7809618 -5.058479 0.6389179 3.197974 1.5715966 -4.64263 1.0450101 -5.0288935 14.552607 -6.4953766 -1.0331272 -4.9530916 -1.6388018 -0.43675607 -0.60215133 3.8881712 -3.3388944 0.058377072 -4.1003647 0.64497197 -1.5979054 -8.151663 -8.737269 -2.6134405 5.375881 4.5078835 -0.9589314 -8.628016 -0.53252417 5.558582 -2.8743331 -3.9640481 -3.5842733 -1.3992264 10.561415 -5.4048185 2.4237704 1.1713883 3.2827644 5.8712263 2.6927085 0.60127896 -5.2735195 0.51942176 9.871097 -11.404848 8.481865 6.5810866 -1.6287247 3.8560915 6.2052374 -0.20059967 -11.779552 4.496982 10.466282 4.6686587 1.6454281 -0.40943992 2.5606992 7.308995 -5.77269 -1.1990933 -0.6281519 4.4275947 8.012073 -6.286983 -4.096466 4.2076793 -6.3640018 3.9879441 7.6871133 -4.158989 -11.40643 1.9562156 -2.2944453 1.5178069 5.718769 0.3882721 3.6713486 -7.5523167 -6.8893337 -0.837064 -8.167446 -3.6799047 4.0708947 -6.187988 12.395282 5.7842817 -2.9816399 -3.769924 -1.3622892 -0.6230998 6.47781 -2.8048801 2.736474 -3.383014 2.401976 4.461315 -8.312794 1.3240747 7.245596 1.5727956 -6.1574574 -1.7905625 6.303286 -1.8249711 -4.055969 3.7622752 -0.84919703 3.2124302 5.026069 -2.346169 2.6999207 -2.509319 -6.0197215 -0.07745099 2.2748575 -1.9001106 1.3466429 1.4696841 4.752159 -7.1799603 3.1201668 3.9900937 3.2857604 3.1695771 -0.1581039 -1.7342918 2.6761806 5.2370543 -0.49202913 4.5576606 1.3285646 -0.91802865 6.2011805 1.1598734 -0.81430703 0.21620083 -2.4620981 -1.0411096 7.197877 -10.039668 -6.152743 -2.815212 -7.3957224 -3.5133717 5.563074 -4.028926 -1.2578815 -2.7388418 1.1358608 6.0638866 3.6320755 -2.5438175 -1.0040748 2.6170266 -1.7679237 2.0498328 0.6385926 -1.8991251 -1.4164848 -8.420421 -5.851468 -0.19539323 -2.3395014 -3.1911948 4.023684 1.3398777 -4.6252437 0.4914013 3.721358 6.806804 7.2525144 -0.47350764 -4.96764 0.7519882 4.4207454 -7.3323827 0.5044247 -7.0424724 -3.1038518 -3.6757362 -6.9202013 3.6668904 -8.258852 -2.8326602 -3.8503728 -0.19589834 2.1035714 5.884131 0.3308403 -4.2089696 -0.33874148 9.023655 13.072037 -6.08411 0.9975452 2.6270702 -2.0706027 -3.5794306 -12.815253 -8.940695 -9.043107 6.4555135 5.8504457 -5.837844 3.1174648 -1.3129368 8.132805 -0.2703883 0.5687808 -0.36854836 11.872176 -4.00008 2.7951164 -7.588345 1.2088227 -2.4317627 0.48552907 8.951467	Donepezil is a racemate comprising equimolar amounts of (R)- and (S)-donepezil. A centrally acting reversible acetylcholinesterase inhibitor, its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a nootropic agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It contains a (R)-donepezil and a (S)-donepezil. It is a conjugate base of a donepezil (1+).
441080	1.4003831 5.9595838 -1.2495239 0.037001453 -1.945912 -8.993515 -7.1381497 -0.7277071 1.7725065 4.7355776 3.2012384 -4.9996724 -2.6050847 9.140233 1.6722435 2.6880527 7.0175705 -0.2533595 -9.123733 6.328051 -3.2588735 -3.8708358 -5.382538 -3.205587 -3.7106183 1.8182621 0.54948664 8.636503 -1.0318182 -5.435301 0.7963502 -2.8503966 0.36161122 5.003003 6.441256 -2.2399724 -0.09347884 4.788678 -4.9869375 -1.9214172 -6.1722217 3.8915806 5.744225 -1.1070287 -2.4875746 -4.4015946 2.6934636 -0.43339542 0.8094361 4.0267844 5.233615 -5.9311786 5.3072586 -1.5280565 1.0340418 -0.08717006 -3.5525682 1.9225353 -5.462111 -1.004374 3.893493 -2.613197 -3.2386181 9.858159 -1.7422435 -3.1150956 -0.6799091 2.8509445 -0.43967715 -2.5942872 -3.7899632 2.7027318 -3.1369374 1.1465168 3.3228076 -3.708785 -6.0795264 8.8624525 4.4886847 6.4163356 0.8379322 -2.2417262 -0.24386823 5.483924 -1.5691311 -4.955344 5.603463 -2.8812602 9.451824 -4.7028923 1.0763175 -1.2881321 -0.22016324 0.8474137 -2.8381138 4.8637977 -0.7751764 1.4029056 -3.2796373 -2.9353895 0.17504226 -4.5715113 -8.293702 1.9970417 6.42309 3.8400807 -0.07623434 -6.4282537 -4.5085917 6.3001 -1.718563 -0.89923084 1.954607 -3.1456203 11.317971 -6.5561094 0.99953514 4.437611 5.400444 3.8830454 1.3397154 0.88788277 -5.6905212 0.106324315 8.410691 -11.063834 8.972847 5.287138 -2.6768086 6.8801413 3.4673548 0.33559576 -9.847892 6.038784 11.829544 3.2015414 3.8036675 -0.3046361 4.0777006 8.195563 -3.78811 1.6482065 1.7716093 0.062100276 9.170604 -2.43769 -5.350488 7.1099777 -5.3121424 3.3678615 5.94797 -1.0111257 -9.961235 0.0304121 0.055323303 0.12962796 6.980838 4.043347 6.837954 -4.9400363 -8.966615 -0.7044408 -8.116521 -1.9067082 -3.5068278 -3.48185 14.95413 5.7022038 -8.477769 -3.0083344 1.0749749 3.3174725 6.9547925 1.89452 0.05893533 -1.7791213 3.4956884 8.121321 -4.052762 3.571696 -0.06789112 3.0324779 -7.1465716 -2.6966496 4.6558743 -3.8462696 -2.129064 0.838506 -0.35984266 2.1940384 7.4690595 1.7232921 0.728792 -0.53514826 0.11131391 2.741962 3.78367 0.27832168 1.6224337 4.848429 6.6955276 -4.366313 2.5962293 3.7427275 6.470249 3.5895433 3.138675 -3.0542724 2.5262299 4.8610353 2.0413036 0.7527355 -2.2310245 -1.4477929 0.03791754 4.223488 1.0267651 -0.92720515 -1.8535156 -3.7020369 3.381511 -10.811107 -2.356223 -0.6768789 -6.041308 -5.652381 -3.0489922 -2.4191086 1.728746 1.1434865 5.4274244 3.1904263 3.8127265 1.5688066 -0.9276602 0.99335825 2.5790532 2.304361 -4.085581 -3.2450519 -2.6560266 -6.472355 -5.5287704 2.5305696 -0.806245 -1.7650256 1.4026761 1.7346303 -2.672624 -2.7947516 5.229366 5.3892555 -1.1749938 0.46663725 0.6741183 4.402536 2.2891154 -6.3889937 -3.1574104 -0.36024076 -2.7219431 -0.29170844 -4.9560905 -0.8836814 -5.214039 -2.6102881 -0.4689152 -1.7385072 3.7762072 2.332759 1.4651532 -4.9325595 -1.8462712 6.6992183 10.323607 0.19664718 0.6692378 -0.54251164 -2.7464128 -3.1734211 -6.601382 -5.185877 -4.0512815 3.4314418 2.1084323 -5.7059245 -2.8974943 -2.5268154 5.5250964 1.3021938 0.55379885 -3.1125531 14.957636 -2.5819035 0.93387896 -9.362944 1.4225577 -2.342976 3.721428 5.5353074	Ajmaline is a monoterpenoid indole alkaloid that consists of ajmalan substituted at positions 17 and 21 by hydroxy groups. It is a monoterpenoid indole alkaloid and a hemiaminal. It is a conjugate base of an ajmalinium. It derives from a hydride of an ajmalan.
45266516	-0.8038647 5.8781595 -8.091172 -3.348397 -0.72753465 -7.445541 -7.3808064 0.040597796 -2.951716 6.725531 2.5608592 -7.752345 2.408859 6.277948 -0.07401268 -4.172592 2.0485466 -0.025349408 -8.434723 7.886916 -2.6197393 -4.4709153 -8.026303 -7.4291005 -4.9881434 1.2191541 0.22505367 5.210091 -4.890843 -8.609222 -0.56154716 0.93383706 2.9893823 11.283472 4.5549493 5.204612 -3.4191244 0.10094688 0.85344875 2.4177976 -3.8584325 4.8979177 1.250026 6.6526694 -5.3888297 -2.2292874 11.124191 -8.986671 -4.257367 -3.2865279 9.97133 0.17402661 7.2942247 5.9362636 4.077735 1.089174 0.28805375 -3.1320293 -3.8019686 -4.468358 2.1004002 -9.111038 0.45822224 9.288912 -7.9921 3.0816803 1.3632406 3.5835996 -5.4887433 5.0537715 2.6848915 6.8309317 -13.471502 -7.573987 -7.141406 -3.242359 -15.035127 2.245997 8.562431 9.517266 -2.540817 -7.2874246 0.7681448 7.547585 -0.43973976 2.9979713 3.895301 6.0138364 13.069945 -4.708899 -12.956958 -3.0511239 -1.8773084 8.983573 -7.2370386 3.4747708 5.3607526 -3.6535594 -1.8985283 1.6892784 6.448002 -9.326508 -9.545564 -3.8381395 5.36879 -4.2631955 -0.0495894 -3.7091067 -3.6327934 10.576886 -2.243888 -2.6913698 -13.911849 -4.543991 5.600129 -3.1456952 6.549788 2.2724526 3.2358792 7.471454 5.507958 -9.590283 -6.0250244 -0.26839742 10.554254 -8.518576 19.653936 5.1798143 1.2938683 8.319571 7.6514893 3.1818056 -13.0652895 11.189984 13.858599 -2.7855682 1.256063 -1.9432092 8.715939 7.4679375 -3.6181657 -1.5016824 -0.9532331 4.1848483 12.908089 -6.5617948 -4.524737 12.250142 -11.092776 0.80740166 6.8274217 -1.8519597 -8.696775 0.768557 -0.21353576 -5.0395 7.3242087 4.1437736 5.154634 -12.021634 -7.342434 -0.9787707 -16.285301 -0.11782178 2.3418 -12.225822 19.126633 7.8230796 -1.6010897 -3.7219129 -1.877472 -4.502299 15.017548 1.6521052 2.003322 -4.2348714 8.434853 8.489676 -1.1423199 1.837091 4.6287775 -0.3004039 -0.40733898 -7.4300866 4.6929293 -4.457043 -5.204625 4.9688697 0.5421534 -1.9710416 18.950668 -1.3829156 4.27787 -3.1569512 -6.5780416 -1.6717229 -0.51733977 -1.227572 1.4352432 -4.192244 -0.31752813 -12.799927 2.904266 7.54898 -0.29584455 2.3454592 4.035231 -4.4051476 8.796576 2.805677 4.9299445 4.5357122 8.281233 10.996767 6.6114445 11.090399 -4.794975 4.447087 -1.3332806 -1.0529772 6.201579 -10.814236 -5.700512 -2.7976549 -14.917942 -2.3177547 8.3185425 -7.188428 -5.3774724 -3.431762 2.263992 6.3457427 -1.8580147 -5.358722 0.6620842 5.6051908 -1.2026057 -2.3670924 3.571563 0.86243707 5.3155813 -9.761428 -2.8407686 -2.9373674 -0.3508511 -3.5690038 8.85445 0.35352105 -1.3669546 1.4366239 7.5599136 7.3919954 1.7203383 -0.61095876 -5.530697 6.0753675 6.3292613 -5.6568522 2.8426118 -8.925019 -1.3960284 -6.982363 -10.624649 0.46672803 -3.6788566 -2.1976771 -0.604759 9.813831 5.995673 6.165392 -2.3376937 2.2494154 8.360124 10.64519 9.343854 -9.21636 3.6153424 0.14147958 -6.4811134 -2.7883537 -5.5476274 -3.8916063 -3.8059785 4.0858116 4.47004 -3.693761 6.0058184 2.4233682 -0.8430431 -3.74024 9.31988 -3.2603843 5.4676547 -1.9760264 2.5869396 -12.247365 0.03995776 7.9017673 2.3099704 2.5054696	Cefuzonam(1-) is the monocarboxylic acid anion formed by deprotonating cefuzonam at the carboxyl oxygen. It is a conjugate base of a cefuzonam.
124079387	4.293372 12.398281 6.2621574 -14.286211 3.4346411 -17.096567 -6.158659 8.941496 -6.6856112 8.603747 11.774685 -15.514148 -0.4755558 -1.6062415 0.33947152 -8.1135235 1.0904319 7.6530204 -27.963305 3.6334078 -11.4190645 -12.698812 -3.895968 -25.33247 -9.856844 15.451979 3.3019555 18.056139 -9.975202 -12.53009 3.472421 -9.90582 -1.0511533 14.321479 21.952457 11.843825 -10.091687 27.52435 -3.6334505 12.620895 -7.345528 -17.005665 -2.229403 -2.6956034 -18.758718 1.1349611 -4.7508917 8.885217 -2.552708 20.237139 15.684117 7.1521134 15.675853 9.591679 14.301358 -12.8901415 0.9378692 3.2238274 0.64731556 -7.961581 -1.3875235 -22.790401 2.818124 24.702047 8.852326 0.7696525 1.0964624 -1.3534915 5.4165893 -9.721478 1.0080144 -1.3477947 -11.892055 11.512651 -3.9190612 0.081040904 -9.168781 15.876699 2.2642372 3.9070742 -16.009586 -5.168187 0.44328862 15.618064 5.5819154 -1.834039 8.88134 5.5387893 25.330217 -13.534098 4.95876 10.202639 11.305057 -2.5713272 0.8801178 -3.5313456 4.8701267 2.40663 8.565396 12.541188 13.464849 8.218872 -14.595646 -1.6465354 -10.400341 11.289855 1.7775439 5.0010085 8.149635 17.311285 -12.568754 11.053784 -14.06337 -5.642573 7.8942475 -5.4686546 -8.443702 10.730848 15.87873 21.359396 26.468422 7.9703135 -14.246366 -1.215911 11.799414 -36.83196 19.495441 24.455385 -5.429995 16.124813 20.619976 -11.087043 -11.064916 12.946123 21.72358 -5.0352564 9.880512 2.4734921 29.861246 4.834792 -14.606556 2.5082188 4.8732347 10.960221 28.564562 -31.08942 -12.664857 25.838366 -21.66 2.0041435 8.6727915 0.0747021 -16.813772 7.8786983 -9.748241 8.554543 15.560746 22.696892 34.950233 -4.3705616 -25.799183 6.372361 -12.194662 -14.350952 17.881535 2.18768 21.213062 19.593296 -11.587581 13.396457 9.386442 21.442173 0.08221396 -0.08640145 -6.1173406 0.011279717 30.41747 14.17051 -23.667284 -24.060574 -2.768359 4.485567 -13.316205 3.0910408 14.546852 7.4335995 -2.1352274 -4.0250325 11.154339 16.098185 7.047428 25.588825 -4.3604827 -0.10360311 0.83283186 7.302553 3.4859087 12.669349 11.51246 3.589783 -9.260701 -1.2226213 8.402255 10.117661 5.953481 -14.586499 -0.54440796 -0.8172736 1.3831867 2.7161357 -6.484828 -1.5496609 7.120718 -19.353045 -1.2036963 1.5038013 -11.629008 -4.2233677 17.544638 -10.440326 -7.223241 11.873857 -8.995668 12.251452 -34.0692 1.1688533 -14.793113 0.59577984 -9.760419 16.036469 0.98703504 3.641015 -7.6565824 -7.5417466 1.4424448 -0.45275205 24.506477 -0.089076355 -15.07597 -2.9931235 -4.1216135 -7.4880743 5.9848876 -6.2617016 10.434775 9.533142 2.8345072 -8.08532 -8.630402 16.355328 13.024267 0.16980623 -3.90056 7.587106 7.1767173 -4.018134 13.2947035 -18.340065 -16.504017 -6.836866 1.3896937 -12.791888 -1.7750151 -8.051826 10.811882 -1.6779649 7.1919017 -8.928245 18.740015 -7.2331653 -9.657986 -6.811578 0.83277667 4.284217 7.2259502 28.490055 -7.0472994 -7.9551377 17.290583 -5.337157 -9.409546 -0.35554042 -4.7557664 -2.4256687 21.519419 6.12623 -0.6895948 -4.0029545 17.899982 13.978314 16.079031 2.5350466 18.576769 -1.9181621 8.755347 -16.418457 8.649314 -1.0514171 10.209066 9.366279	Beta-D-glucosyl-(1<->1')-N-docosanoyl-(4E,14Z)-sphingadienine is a beta-D-glucosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a docosanoic acid and a sphinga-4E,14Z-dienine.
25015075	0.10448916 4.1278677 -3.9457655 -1.5427543 -2.6534073 -3.5575027 -8.574441 -1.4043605 2.9935877 1.8143328 3.738873 -3.450929 -1.2843409 9.516029 -2.6501179 -3.7026842 13.211153 -1.9617411 -13.336414 4.8075686 -3.4437084 -5.022364 -0.5742675 -7.367838 -7.131251 -1.5577788 3.4849572 9.856575 2.8784306 -1.4496226 -0.37403086 2.5645807 3.7411466 8.560891 4.1630297 -0.101044446 7.2550073 2.7555387 -1.3678452 -5.764693 -2.647534 2.6776273 2.6454728 -11.642126 -5.116548 -5.42303 0.5390942 -4.728748 2.5021882 1.211542 7.1710196 1.1551787 4.983735 5.847999 -1.4070315 6.1914616 1.2319187 -6.9027624 -3.6273146 -5.012891 2.7052855 -1.646454 -2.403563 7.825047 -0.3074844 0.97601855 5.6957707 2.7861333 5.695533 4.4151764 -1.4616257 4.957094 -8.426837 -0.97357917 -6.1276917 -3.9985838 -1.4337504 8.356206 11.049041 5.329802 1.601249 -3.632205 -3.2951102 2.4278388 2.8570461 -5.178271 0.6201805 2.5353158 14.10976 -2.6881506 -7.1799197 -7.314037 3.776229 -0.80958366 -2.4861352 1.9860516 7.308175 -2.19742 -2.3679547 2.9873786 10.523151 -8.343691 -4.517141 -3.7736175 -2.3254797 8.60058 2.975147 -0.5420936 -3.4076757 7.1365476 -4.285633 3.7319672 -3.053464 -4.7020516 -0.13733366 -7.7748322 -2.5462196 2.3399808 1.8399845 6.387363 8.432257 -6.167024 -3.924694 -2.0072925 3.8290157 -10.228134 13.447865 2.8991985 -1.3889062 7.9058537 9.202761 -3.8936036 -12.058772 8.319757 15.0423565 6.3561487 -0.20792635 0.86202055 8.579791 7.2609572 -3.6185267 2.4539788 -0.81516933 4.515728 6.8938913 -18.668568 -7.570903 5.8974404 -8.598534 1.4689822 -0.39618567 -4.505444 -6.812974 5.4198694 -1.975042 -0.63789195 9.669728 9.668009 3.8739924 -7.042103 -7.0947323 0.26390365 -0.09070057 -4.599452 -2.9622607 -4.865845 14.87791 2.9237833 -6.3846865 0.38112897 0.2316065 2.8042197 11.410855 -0.006674327 3.7790382 -8.811379 7.017843 -0.10442312 -2.9438574 1.7717555 6.0288186 2.2653165 -4.194172 -5.460405 7.51423 0.23907968 -10.188998 5.160633 6.3821716 3.0843694 9.801846 4.5869913 0.16744864 -6.1329255 2.5172381 -4.9826965 4.3803315 -2.6120644 0.66812557 5.2058406 0.7821611 0.51615065 0.35902005 5.127114 -3.3629978 0.17358658 -1.4082621 -0.61848974 6.0712395 2.1407597 -6.3981843 7.809585 4.1091433 -2.000515 8.715322 2.4948056 -4.281098 3.154018 -1.5740365 3.518718 5.5904207 -4.1968093 -9.012359 1.3123996 -8.39251 -0.3960141 3.81282 -1.3081226 4.141422 -0.020537801 5.0650153 12.855022 -0.2757722 -7.3144403 -1.0957048 6.140513 1.6135361 1.4869355 -2.1478896 -1.7880142 2.7028937 -0.25755566 -5.3516498 6.1823583 -1.0741558 -2.9022486 6.952518 4.903886 -5.6845484 -2.1542988 0.54594225 2.9791703 4.9904923 -1.339091 -4.968718 1.8460202 6.559607 -9.058196 6.2868595 -5.294915 -5.5307503 -3.090576 -2.4424858 2.234717 -4.047898 -2.9898558 1.9203935 1.8138096 0.3608707 -3.9258564 4.62743 -0.116432905 7.5731225 9.906699 12.202277 -1.1841502 -1.2684455 4.4355283 -0.36645663 -0.6104804 -11.443783 0.39426243 -9.095906 2.4410937 1.4931629 0.7302382 -2.0527284 -4.0958343 1.8794667 1.0726185 6.338498 3.4822576 11.364511 0.26655954 3.6357255 -11.190016 4.533609 6.4248815 3.3268428 7.4248395	Epsilon-momfluorothrin is a carboxylic ester obtained by formal condensation between the carboxy group of (1R,3R)-3-[(1Z)-2-cyanoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylic acid with the benzylic hydroxy group of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol. It has a role as a pyrethroid ester insecticide and an agrochemical. It is a carboxylic ester, a member of cyclopropanes, an ether, an organofluorine insecticide, a tetrafluorobenzene and a nitrile. It derives from a chrysanthemic acid.
91856850	-4.3302526 4.919391 3.1493537 -1.3467541 0.22270162 -17.707182 2.575403 -0.5343431 10.144278 5.0509367 0.5163367 -4.4139023 -7.518209 2.7642646 3.945391 -2.4074433 4.691696 -9.178968 -19.858341 9.669315 -5.156581 -15.044542 -10.742023 -5.063955 -6.437245 1.3485506 3.979527 5.7277846 1.1496335 -6.617394 2.6721933 -2.6349945 2.9247398 8.306723 13.634419 1.7212844 -5.105409 9.232049 3.3739693 1.0595087 -8.652175 4.7787943 -1.0342319 1.0097338 -3.5269434 -0.19083077 -0.5786742 7.147101 -1.5663899 19.089834 7.144746 -2.8119454 9.748104 2.904954 14.1861515 -0.58089685 -3.0627904 9.929359 -2.8913121 -2.9763758 5.2954144 -6.298877 2.771659 4.3748927 -6.9329796 1.3672314 5.560987 3.2720277 -0.5855756 -5.9282837 1.4714191 4.3376656 -11.733439 2.7231886 -1.0762532 -6.2655973 -16.314526 8.685466 0.36996195 1.9157407 -10.247926 -7.2239265 -6.171129 3.3291783 5.9559727 -3.3183284 7.9819837 2.490106 8.3550825 -2.1246195 -1.7119046 0.8552694 0.014808163 5.773448 -2.5148997 -3.1762013 8.708554 2.2748842 -0.66923517 -3.3821044 9.271922 -0.72381735 -13.05582 -1.1145432 7.3962564 2.4180725 -3.0849144 1.1906075 1.6963961 6.1512356 -7.7977324 4.853249 1.8097115 -1.4049754 12.756934 -9.133755 -3.1310892 6.244519 8.615721 8.096646 7.485966 2.9512336 -9.36169 -3.5891867 7.4497166 -16.368689 15.821712 8.296895 -10.661815 8.37929 0.7482387 6.055701 -13.495877 16.566538 18.387375 2.882508 3.4334555 -3.3089619 17.534191 12.611595 -6.574215 -0.79475033 2.965917 5.4893227 20.093954 -9.147262 -6.7232933 15.540552 -11.714752 1.1873177 6.5641 3.5770507 -9.853014 4.902051 1.4287064 3.3106432 16.967743 9.268444 19.098225 -4.281631 -17.97163 0.28585184 -9.350451 -1.4896231 5.4961424 -3.0425162 24.112387 8.019985 -11.809714 0.41817862 7.1599283 10.518368 8.362547 -1.00543 -3.1164181 -0.67112315 14.408906 14.0589285 -3.7201083 -3.0881982 -8.675836 1.6241035 -9.0053005 1.1631894 0.928008 -2.6921182 1.343601 -6.5368366 3.673002 -0.07338942 7.282278 4.6504593 3.0269878 5.326449 0.6215298 6.4226522 2.5456982 1.5643167 2.452916 2.2712862 -0.47082323 -2.3169854 4.6534038 12.312786 3.638443 -0.9649142 -0.12975755 0.62351745 0.07905778 6.5445294 1.8329922 -2.1968684 -5.5097322 -2.8051684 -3.9425373 8.197611 -3.2005975 -0.40028483 4.919003 -4.3098416 -1.2983154 1.6106297 -2.7656498 9.348534 -4.434404 -7.6007304 -8.285657 4.257291 2.2894816 5.8572793 -0.8330159 2.0622287 0.5626134 0.75717306 -1.6583955 1.8140556 7.964775 -1.0847296 -12.808554 -5.693943 -1.8668483 0.24321531 -0.25755033 -3.572997 6.99037 1.6737343 1.9168664 -5.8396072 -3.3745105 -1.4571342 3.973185 3.446554 -5.3188143 5.261601 4.5597677 6.56622 0.9454953 -12.495792 -5.0453606 2.876726 -5.0958066 -6.7363033 1.6503634 -1.7482455 1.4770646 -3.0788798 6.132711 6.4423423 10.553467 -3.1078832 1.0527058 0.23906723 2.2504826 2.1759374 13.155512 12.069633 -2.3361025 -5.8275046 7.0811357 6.658224 -1.592915 -0.84872264 3.4923236 0.7381607 9.177007 -8.595874 -4.598105 -2.2251246 11.052767 3.1051269 7.3516445 -6.7420783 16.012218 -2.2234583 3.4464445 -15.686455 -2.6514435 -2.587184 8.348755 4.1470056	Alpha-D-GalpNAc-(1->4)-beta-D-GalNAc is an amino disaccharide consisting of a 2-acetamido-2-deoxy-alpha-D-galactopyranosyl residue and a 2-acetamido-2-deoxy-beta-D-galactopyranosyl residue joined by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides.
94672	-1.3870845 2.5791175 -3.2397447 -1.1069217 0.13416429 -9.949502 -8.443607 0.9797314 1.9210287 3.200889 7.2033987 -8.126353 -1.5851487 12.887191 6.7538967 3.2360404 5.916143 0.8834073 -13.490839 7.5903893 -2.8907518 -8.240782 -8.076253 -5.297541 -3.2644799 0.5438231 -4.223978 13.1279125 1.9159045 -0.9842671 8.197194 -4.58166 7.3585625 5.4419026 4.6473136 0.6782185 -0.41346437 4.993769 -4.3585477 -7.888506 -8.394649 4.349113 2.2458546 -2.2885802 5.2079244 -9.557186 10.165734 -6.6888947 -0.6605183 9.707142 7.347537 -6.3717384 8.109028 3.2876592 2.08746 3.6473012 -9.517158 0.93259287 -4.455208 0.11554941 0.53467375 -5.957506 -6.160175 7.9658594 0.5414467 -5.0174227 5.937578 3.2625747 1.9389539 -0.9419716 -0.13694608 -1.9716101 2.2142622 1.5576304 1.5873135 -4.571409 -11.582196 15.418906 9.878279 2.0287213 -0.46582404 -3.736195 2.5180569 0.119482785 0.34667185 -5.4745903 2.2895246 -7.3085012 15.618861 -6.118656 -0.99873316 -6.0488567 -2.4335337 -2.175303 -6.3475156 1.8621515 0.70991826 0.037017494 -3.150013 -2.2425642 2.7257538 -11.301107 -11.200867 -5.0348115 11.557515 5.30624 -2.1496918 -6.642487 3.438116 2.6978762 -4.6836147 0.088484555 0.018882528 0.19504859 14.703278 -7.4941754 -3.3793766 -0.031788588 7.566734 6.847066 4.606303 2.6258564 -4.5679407 -1.3200419 11.654845 -14.88826 8.625353 10.612739 -6.858763 3.936253 -1.3475034 2.1498673 -10.098958 1.648487 13.063631 9.173234 3.6503427 -3.5841994 4.3578544 9.384985 -0.38046885 -0.040806845 1.6889915 5.8982754 6.1872373 -7.11853 -0.27387545 1.621357 -11.667768 -0.8645979 4.215834 -2.321425 -11.45427 1.6935235 -0.92049885 2.8022532 9.801757 -1.3849044 1.0154191 -8.279627 -7.683086 -1.0837004 -1.3667241 -5.432727 5.448355 -2.4395592 12.950084 5.61673 -3.6020555 -7.940339 -0.4343984 3.9249804 8.243715 -3.6082973 -1.5758309 -1.2243097 3.8765311 5.04691 -4.6126347 6.894382 -2.261107 1.4866802 -13.874407 -4.296374 4.9722214 0.5830341 0.21534233 -2.00389 2.3016372 1.94277 5.7364087 -3.7915268 0.8723384 3.9517426 -5.6779504 -0.5650923 6.746909 -1.894392 0.44289932 0.19138028 3.8509135 -4.83305 3.333652 7.731679 4.816586 -0.3760572 -1.5942005 -2.7049742 1.9154788 3.123307 0.094092645 0.10528417 0.2682253 -7.332618 3.247849 6.345601 4.1143203 0.43439126 -6.046017 -3.364798 7.615065 -11.431473 -8.873982 -2.6297526 -3.746606 -5.9822764 3.1913311 -2.7696676 1.2997497 -4.2045817 5.0902104 4.65043 7.3050323 1.7118278 -0.85504067 1.7969348 -4.2992067 6.097985 -5.2130446 -4.387472 -0.14070046 -11.49695 -9.981759 2.6090887 3.396946 -2.9201176 4.732672 1.2704992 -6.646743 -2.7438917 4.796192 9.150115 4.7515583 4.785988 -5.491541 1.8011721 5.520173 -9.693286 -3.3748474 -5.664514 -3.7588067 -5.8754005 -3.0722344 3.1614442 -10.957721 -2.563226 -4.709751 0.9415684 1.6856503 7.051496 1.2654122 -6.486234 0.7402725 8.09099 14.899378 -4.2548666 4.403604 4.4579773 -2.1926255 1.4105393 -13.918959 -6.1310463 -5.4260726 11.1464 6.048456 -9.016254 -2.8866496 -4.859977 10.589632 1.6230193 -0.3277816 -0.47989458 11.543298 -3.0838163 5.015014 -9.621182 1.1508071 -7.197036 1.2449346 6.8715644	Sesaminol is a furofuran that is cis-tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 6-hydroxy-1,3-benzodioxol-5-yl group at position 1S and a 1,3-benzodioxol-5-yl group at position 4S. It is metabolite found in sesame seeds. It has a role as a plant metabolite and an antioxidant. It is a member of benzodioxoles, a furofuran and an organic hydroxy compound.
50909795	-6.6381974 7.8942223 -12.825138 7.4675255 -5.4015765 0.5331275 1.2109851 2.931212 -9.047675 9.356344 -1.6188521 -13.458878 2.3602836 0.20224053 -3.5788736 -2.9985056 1.8353326 6.28624 -12.096038 0.05469214 -11.207697 -7.6178627 -8.52038 -13.551784 -8.037189 15.8913765 0.020275144 12.618904 -4.373659 -11.314207 -5.2352695 -2.2523997 2.7666662 11.763589 10.735305 2.6316109 -11.695388 3.612138 -2.609851 4.094534 4.559997 -6.7249537 -8.259502 -5.3694673 -10.257065 1.2966704 0.23348233 3.5720696 -0.9614597 4.2119355 3.9880252 -4.4376135 6.7243752 11.357174 4.674172 -0.62078327 3.181205 -3.9521532 -4.786195 -3.7468977 -1.6379446 1.2658157 5.411792 11.810576 -5.1175904 -0.39234748 9.074051 10.502098 1.1699214 -4.060722 3.6347904 9.95097 -16.173904 -6.837737 2.7948349 -9.810397 -6.7734575 9.068706 16.066643 6.1283317 -2.030354 -8.578281 -0.37861246 14.608717 4.385818 -0.19619665 10.471511 3.3652074 17.981537 -9.314423 2.022479 3.8465185 2.5838223 1.8367803 -13.050678 11.189248 0.62389684 -6.404702 4.067451 2.632205 1.3810873 -8.836635 -17.52372 -4.169237 11.613331 -0.47130767 3.1422155 0.49635905 -1.9898707 23.364176 -10.116978 -3.9184566 -17.55278 -4.2079315 6.280528 -3.157554 3.5110953 0.7011977 4.482967 17.957924 7.20234 -0.54484105 -14.84533 -6.048916 11.216256 -19.338427 24.32902 8.72938 3.1725855 21.616472 22.12531 -14.122292 -16.774832 12.407884 22.761013 0.52153015 10.962258 2.5320833 19.301273 11.1276045 -10.0829115 -6.2378764 0.59962034 17.417093 10.319443 -9.5883875 -4.3771586 11.158721 -9.748333 -1.0284605 -1.7444108 -0.99776566 -25.84399 1.5080189 -2.00271 -10.242302 23.836884 5.483695 12.169451 -11.980541 -11.168073 6.924003 -24.455408 -6.855725 7.170242 -7.8894134 13.941088 15.780999 -8.058467 -1.7580426 -5.037937 7.2223806 5.2870483 -1.6343725 -0.5957545 -11.175256 9.612219 19.925823 -10.301729 -1.0527228 3.3311365 -1.5048571 -11.981101 -6.016133 12.6919985 -7.968261 -5.1235933 14.316712 11.280849 0.7058118 12.519843 20.108944 5.890532 -1.3421326 -5.751056 7.8551884 9.049683 3.7928238 0.33496767 2.0289373 -2.889612 -15.534038 10.614468 13.311697 0.7080908 -2.0203004 5.3426623 -5.137116 -4.2476974 2.867694 5.208479 12.017496 15.598581 -7.0043907 20.161263 0.6730628 -4.276308 -1.1875068 -1.8421109 1.1261657 8.355327 -11.9223 -7.8158193 3.2037303 -23.115076 -7.468847 2.0414338 -5.290474 -3.6585686 -2.2313695 -2.2311435 3.6167247 -2.4632719 -4.6513352 3.1874962 2.1358683 7.5944824 -1.2463602 5.7806597 -2.6242864 4.0548825 -8.02518 -8.029152 -0.24795589 -3.2614133 -8.1869135 8.915265 0.9805569 -2.7331405 5.501088 20.134586 2.960132 -3.0763917 15.100684 -8.059963 2.613901 13.124756 -16.61715 -1.7431744 -5.3619213 -1.4370527 -12.072647 -11.635274 1.1100496 -7.3775787 4.518566 7.310634 -0.982901 14.667716 1.1523689 -5.3792896 -1.5380938 1.5054072 7.3530307 8.117848 -3.2623672 -1.957312 -2.69902 -0.7367479 -14.068128 -20.474482 -6.367542 -10.402008 -1.4212782 15.7598 -10.218091 -4.989642 2.9060307 15.987279 4.9793143 3.6957364 -8.374348 13.851467 -3.3529682 1.6735073 -10.290386 11.626472 0.035656616 10.585548 3.8576083	Ferrichrome is a member of the class of ferrichromes that is an iron(III) chelate of a homodetic cyclic peptide made up of a tripeptide of glycine and a tripeptide of N(4)-acetyl-N(4)-hydroxy-L-ornithine. It has a role as an Escherichia coli metabolite.
19591814	1.2536633 2.9976597 0.4067062 -7.3269715 1.005174 -4.9767857 -1.4965204 6.0553875 -4.9213557 2.5760949 3.5333028 -9.450207 0.34906596 -2.9376245 -2.165673 -3.8485181 -2.2453117 4.4547787 -8.893862 -0.4192323 -5.717131 -4.3227186 -0.4884386 -13.447382 -2.3503003 7.9082055 0.7834571 8.224468 -5.792611 -5.02744 0.9385691 -4.605966 -0.31690124 6.389109 6.155612 6.468374 -5.8690715 13.886052 -3.048688 7.8869743 -2.9561236 -8.507785 -0.73903036 -1.9456383 -10.373566 -0.535035 -2.7888947 3.3934376 -0.69571584 7.146224 6.575595 3.7007391 5.399636 5.946677 4.516789 -6.61031 2.1761477 -1.0421565 1.6112351 -3.4053729 -2.0749698 -11.56854 1.7815171 12.530063 5.2883024 0.26237413 -0.103471614 -0.55011714 2.425764 -1.9764555 0.19125637 -0.6215719 -4.419869 5.906953 -2.4422722 -0.5678646 -0.79125714 5.4192724 1.3688005 2.0886202 -7.177057 -2.3758597 0.3500201 6.7159715 2.6153622 -1.6989387 3.1577609 3.4244883 11.834777 -5.4407043 1.5204594 6.11662 5.44307 -0.93063855 1.0576293 -0.5355495 0.6241276 -0.4411974 3.8028357 7.7693777 5.3686895 4.05709 -5.419318 -1.6362574 -8.017539 5.0813637 0.28208053 2.8001604 3.3438923 8.353381 -4.4444175 5.370384 -7.8108177 -1.4157119 0.91836095 -1.8207707 -0.78529596 4.1361976 5.0536695 9.980207 10.053077 4.7292223 -7.8203363 -0.2650709 2.4611504 -12.847648 6.461975 10.296282 0.14378369 4.310271 11.537366 -6.994463 -3.8918614 2.9556088 6.160116 -3.1026046 4.1534123 3.370762 14.138825 -1.8606718 -7.3219943 1.4151504 0.16887946 5.638731 10.747365 -15.324362 -5.785808 10.083672 -7.763363 1.5962213 3.2318666 -1.386746 -7.4327593 3.7537444 -4.983267 3.6629992 6.4704995 10.438145 13.624853 -0.24863231 -9.472557 2.3166785 -5.128397 -7.7077603 6.563807 1.0716207 6.392154 9.04277 -3.617669 6.7266393 2.9995008 8.244868 -1.0972266 0.49729696 -2.8668993 -1.3446139 13.405275 5.352072 -12.965028 -13.445084 1.8026309 0.34050936 -5.366857 1.7353399 7.6544538 5.315876 -2.8862212 0.95689666 5.6257596 9.937961 3.5154512 12.363202 -3.2790515 -1.4357677 -1.1094327 1.5528686 1.1975031 7.368306 5.648434 1.0701466 -7.550358 -0.2560955 3.4785833 4.1742554 1.3921717 -8.7764225 1.387693 0.25004995 0.7086845 0.51567626 -2.8273394 -0.53816867 4.403858 -9.131522 1.0796266 -1.6178709 -8.074414 -1.2819697 8.939519 -3.7753556 -3.555151 5.524533 -5.135751 5.062648 -18.022518 1.9401574 -4.6972337 1.5908034 -7.126426 8.3283415 -0.20418835 2.145474 -6.409367 -4.340407 1.033925 -0.05162642 10.655369 0.98257613 -4.0374694 1.0979875 -1.7650254 -2.9672246 2.8801749 -2.0312843 3.983195 2.764675 2.0171838 -2.9707117 -4.663929 6.1632195 6.5853033 -1.2828912 -1.9489787 3.1118424 0.5504616 -2.9735706 6.4231257 -7.3915224 -6.632905 -3.6937199 1.1841662 -6.200062 -0.3354045 -3.5265696 4.672414 0.43168604 1.7975409 -7.4298563 7.202147 -3.7352092 -5.4567804 -3.7408333 1.3107128 2.9487383 1.5077071 10.586969 -4.3141184 -4.2160883 5.653512 -5.1460485 -6.440568 -0.9886555 -2.0064614 -2.7128603 8.41547 3.0504582 0.43799087 0.5509571 6.8416348 5.3162556 8.630822 1.8699642 6.04325 -0.8787229 2.0568852 -8.441342 5.7424307 -0.79292804 5.3245893 5.659748	20-hydroxyhenicosanoic acid is an (omega-1)-hydroxy fatty acid that is henicosanoic acid in which one of the hydrogens at position 20 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, a secondary alcohol and a straight-chain saturated fatty acid. It derives from a henicosanoic acid. It is a conjugate acid of a 20-hydroxyhenicosanoate.
134692074	-3.497438 19.698837 8.834907 -11.267999 -2.5630786 -40.50367 -0.7688124 2.5633154 12.280663 11.284744 9.786392 -14.60464 -13.907701 5.784495 6.8837233 -5.9000583 9.360113 -10.315785 -49.666935 20.99119 -16.015366 -33.453156 -20.876093 -20.793337 -16.932264 10.268008 9.699081 20.2181 -2.8286097 -18.274498 7.554208 -12.271418 1.5214367 22.260149 34.817764 9.614537 -12.796827 29.033794 0.060486406 6.8487625 -19.546719 1.7795241 -0.71174014 -1.5141984 -14.932851 -0.1348576 -3.8579385 17.130054 -6.738816 41.38783 21.912428 -1.161508 22.689386 10.270552 29.155079 -3.5141814 -2.1803286 21.606915 -5.59975 -9.313448 9.284311 -23.56127 6.978234 24.890741 -8.98616 0.43560502 13.004272 3.9466286 2.4693317 -13.74088 1.9138697 7.9415803 -26.160913 9.40013 -3.76747 -8.177689 -31.300257 23.541529 2.4755754 8.597102 -25.821339 -15.087099 -7.775604 14.026094 14.301246 -9.485181 17.238113 8.273628 28.038387 -8.669319 0.52971125 3.022459 3.7618933 7.657114 -3.2366674 -1.9919876 15.734691 4.039997 -0.2062732 -1.0335784 23.865538 0.8172494 -28.948666 -5.9857078 8.0576935 7.9638004 -7.1976967 5.753023 4.6724463 19.6244 -18.139772 9.92992 -4.897506 -5.4096594 28.086071 -17.912455 -12.271668 16.49539 23.881847 23.338045 23.448307 10.769803 -24.470675 -5.9622827 19.493582 -45.211243 35.097755 29.12891 -21.223745 20.794865 10.076812 6.7679424 -31.561113 33.538765 44.099274 1.1466713 8.62375 -3.7809856 46.2983 23.093782 -18.72606 -1.5810369 6.611157 15.533047 47.755497 -34.2197 -17.146147 38.265343 -27.84883 2.917621 12.293441 8.763864 -26.538788 11.723158 0.3326218 11.028989 36.736877 28.649662 47.798046 -9.954163 -41.571983 1.5499823 -20.694908 -9.130707 15.578121 -4.120071 53.305664 19.857288 -25.632421 8.005325 15.859459 28.664978 15.025219 -4.8850484 -9.979566 0.26028198 43.37441 33.766514 -18.677195 -18.356968 -16.446613 3.096363 -24.381882 6.804379 10.040972 1.237663 0.7306613 -10.837521 14.193887 7.8357224 16.958195 21.69492 4.569576 6.269407 3.8661058 14.8361435 9.913427 8.326645 10.590838 4.2707906 -4.112082 -0.740354 12.833073 25.984182 11.860216 -8.282028 0.34027368 -1.3600734 1.6527128 12.896032 3.590518 -5.3833294 -7.558647 -13.447723 -5.573317 15.564318 -10.782844 -3.615537 18.407188 -10.943419 -4.7133155 8.170063 -7.93985 22.93602 -27.181147 -11.76246 -21.750074 10.972173 -2.3577843 20.212185 0.9309839 7.0775824 -2.1698513 -3.7579288 1.9512008 -0.1475906 24.810627 -0.04052561 -32.257393 -15.107631 -2.5977595 -2.6011872 2.654092 -9.066638 19.470173 5.348031 0.9183188 -13.303897 -10.61568 5.8440766 14.96572 6.6252785 -9.623807 13.989839 10.947587 7.596766 8.682913 -28.63077 -15.120667 3.0428727 -8.047689 -17.911425 2.7615666 -6.2959414 8.176084 -6.3143225 15.03288 6.3675947 27.173538 -11.663191 -1.2479655 -1.2935532 -0.464039 5.42656 28.798012 34.84444 -7.7948556 -13.424742 17.94579 8.518015 -6.325368 -0.05888369 3.423954 2.1889348 27.357882 -11.16394 -10.297071 -4.3515644 27.6632 9.902295 21.125507 -12.483091 39.70845 -8.285481 7.822982 -36.60191 -3.4471617 -6.663597 20.370655 12.526961	Ganglioside GM2 (2:0) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is acetyl. A synthetic modification of the natural ganglioside GM2.
71581106	8.032716 23.02265 5.2277503 -12.4554 9.329001 -29.009298 -4.268796 20.574123 0.86915815 15.20851 18.415249 -22.34161 -0.18610077 5.1192236 3.4604352 -10.920122 4.627422 4.366032 -40.444424 13.478994 -24.938555 -20.861155 -18.235357 -28.636467 -18.18521 14.817748 4.7988424 24.025187 -12.415474 -17.502457 1.5236617 -3.843928 2.925513 20.541014 24.418352 12.962046 -1.9945769 31.202375 -2.6705241 10.279051 -14.4314995 -8.453182 -5.705393 -8.929642 -27.476133 -0.43048406 3.7830234 3.7246585 -2.6251657 16.275726 25.718464 3.308393 16.357147 15.942222 22.335093 -12.168936 4.689877 -1.8735281 -6.5641923 -15.31904 1.5953672 -22.317081 12.865423 28.137272 1.7608254 -0.47536114 4.1448493 0.5668148 6.979996 2.1792278 -0.43948495 4.519044 -23.980215 15.660093 -2.3163586 3.3489072 -17.311178 13.932058 6.460163 7.2164793 -15.176469 -10.668339 0.101955086 15.305427 3.8467789 -3.5803304 16.43391 9.3193865 27.4168 -15.432063 -1.1468395 4.290294 11.992185 2.2165778 -4.523065 -1.2835659 14.914114 -2.9790761 10.586215 11.482375 15.226748 14.448761 -16.167896 -2.6548176 -8.404745 2.5494778 2.5033472 3.4756832 10.425812 30.10263 -22.024015 1.972185 -18.162323 -3.504425 15.285986 -5.0160475 -4.1076384 5.6856685 19.153915 22.499578 27.430342 3.9863865 -33.265583 -1.1561933 14.012759 -33.494938 33.631763 24.469986 -2.3141751 24.61862 23.80649 -5.6077495 -20.917408 22.780367 32.50365 -2.5447397 12.419986 3.1423256 38.65285 13.857938 -8.799639 -3.9585874 5.136115 21.066872 37.28559 -35.99453 -11.976822 35.456165 -30.315842 5.5859456 19.406664 -0.035110846 -28.75371 7.1551523 -12.973133 9.729612 25.64302 30.13054 36.185444 -11.32199 -21.644949 2.9593565 -27.96019 -16.463882 15.096749 -8.622834 35.524494 19.870073 -18.893602 4.434174 9.733295 20.085258 10.40729 -6.060605 -1.321425 -7.4261956 37.09611 14.482826 -15.279512 -17.715816 2.450917 -1.3872375 -11.116266 0.013731867 22.44033 6.619594 -3.297431 -4.144474 8.874383 7.5822845 17.380682 23.11218 -0.3072595 -5.976014 -5.419745 9.402406 2.488918 3.2175746 2.3978097 -0.98167926 -14.3497095 -10.889652 15.642437 18.292706 4.6172786 -5.3316593 3.0367694 -2.662818 11.872082 13.6632805 1.3677902 3.0194376 5.3918447 -4.6887527 0.9410466 11.390558 -13.951379 7.2560043 20.475075 -5.6727486 -7.487 -3.8200164 -11.963928 12.532661 -33.95547 -8.550491 -10.964322 2.1652355 -5.039441 6.6697702 -0.948721 14.309631 -12.695962 -8.427653 -0.12126899 2.1011772 27.420645 -2.7146297 -7.184015 -3.357356 4.5830445 -3.4160562 2.3972526 -7.276729 15.505142 1.852046 3.8549578 -12.303134 -7.802901 6.0276084 19.134012 6.4137893 3.6831229 3.8002427 -2.0296333 5.255957 8.968892 -28.266651 -11.779113 -5.5090895 -2.42033 -14.057239 -4.884899 -6.6711555 11.683879 -4.344288 9.409198 -4.5344424 16.377773 -9.541605 -4.798196 1.5100867 12.395322 -0.6678659 22.457409 16.048786 -8.010971 -17.70429 7.312485 -2.496457 -2.913065 -8.661395 -10.944473 -1.5880134 20.740334 -6.4903207 1.1237043 -5.9444485 14.95419 0.33067313 21.487795 -2.2147021 20.330769 -6.1004834 4.8733754 -24.609118 3.6201332 7.0688667 11.364548 11.67732	2-hydroxytetracosanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxytetracosanoic acid. It is a hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a cerebronic acid. It is a conjugate acid of a 2-hydroxytetracosanoyl-CoA(4-).
11952901	-5.943238 -2.8486087 -3.2202525 -2.6420507 -0.34892175 -5.5153337 -1.5651473 5.88669 -1.1106108 0.021246813 0.34042293 -6.8909564 -0.51953775 11.637854 6.041608 1.7649981 4.395882 -1.1832412 -14.391977 2.531635 -8.189557 -0.78185636 1.1087602 -7.77339 0.3372406 -1.0188062 -5.228232 9.337893 0.9556125 1.4345045 0.2978587 -1.08484 6.7976794 2.6832385 1.1263001 1.7299583 -1.0617872 1.5615367 1.1917869 -4.36719 -0.7063332 -3.9894638 -6.3035936 -8.884415 1.3649756 -3.1788015 8.132763 -3.000047 2.107456 6.040373 5.7486734 -2.5569203 5.2490735 9.728417 -1.3484199 -0.16512856 -6.391044 -3.6502514 -3.801485 -2.447035 -4.419545 2.4281833 -1.2239906 -3.095129 1.1243813 0.5771252 1.878125 -4.1968737 -1.6676506 7.9394665 3.557441 -0.02926083 -1.2466955 2.2345657 -4.2585998 -3.18899 -1.4173886 4.535747 14.712202 2.3349628 1.5262893 -4.090301 -2.3140364 -1.493757 0.68690753 -4.4605055 1.2923837 -0.9153445 9.231751 -1.4816355 0.9154362 -7.3912373 -0.684738 -4.4062867 0.681632 4.121043 0.61836123 -2.3454652 -0.12903287 2.4503396 2.6485028 -3.5895312 -7.955792 -4.6782837 2.3805118 2.6947837 1.2756919 -0.9169907 2.8537288 1.4549844 -5.7448545 -1.9186279 -3.3792756 -0.33751345 6.905332 -2.5885336 1.0915089 -1.0142229 7.6425014 5.5339265 3.7998161 -2.6679792 -8.601357 -2.4218423 6.5547028 -7.4300885 4.8741384 4.110887 -4.8738775 4.87051 3.1122384 -5.5749946 -11.558116 0.648981 10.118881 7.4029937 1.5095123 -7.0441995 5.148936 5.9500384 -6.267798 -1.5325017 -0.9221277 5.981688 9.175367 -4.2711263 -1.7734338 4.812681 -8.338516 -0.19094737 4.740809 -5.334673 -16.743954 0.6658017 -0.6176354 0.5470522 6.994929 -0.928188 -4.164382 -1.5802413 1.7577951 -2.0296497 -4.7408442 -1.5330151 4.9230037 -3.5380697 5.2150135 3.4313252 0.0691472 -3.349627 1.9225059 1.6496307 9.829486 -8.61002 7.6508193 -5.115448 2.1427789 -1.5832459 -4.7021346 3.8500712 4.3611727 0.28607634 -1.5143043 -4.6420145 5.891847 -2.7835503 -6.437811 3.450632 -0.21888524 1.2124716 6.085651 -3.3497512 0.41058075 0.6714435 -9.742532 -0.66295373 2.142409 -4.480207 -1.2567043 -1.21995 3.140402 -8.698755 8.890508 0.98392695 0.73808 -2.2999914 -5.4759307 -3.0003855 2.0006301 2.6991086 -9.844126 10.054208 0.5042979 3.8259776 8.376346 -0.8174491 -0.70620924 3.606313 0.10099219 -1.0691572 6.342635 -10.90688 -4.3514476 1.4023236 -5.815325 -1.7993779 7.9046946 -7.157583 5.6090426 -7.320439 5.246474 6.467002 3.9016397 1.7753776 -1.5131623 -1.968014 -1.7438111 1.8914937 1.5305982 1.9414037 4.296777 -10.165603 -2.2308218 2.5774467 2.6505032 0.14714733 5.07314 0.94248056 -4.059956 4.3679466 0.667276 5.7389646 10.259776 1.9589705 -5.5167685 0.9805273 2.3988967 -12.515914 5.7374725 -4.403814 -1.7749937 -0.92254126 -2.0668564 0.26329625 -10.526243 0.27615577 -2.8113494 2.433026 2.2361352 3.5743558 6.3582425 -6.7508397 1.8756752 16.263456 13.951156 -4.8150797 4.4599953 5.726366 -2.2016277 -3.8566854 -10.506641 -10.862831 -13.41091 1.0208926 4.230161 -7.1832414 2.271527 -4.8457723 4.726739 -0.7637009 0.88732433 1.6313422 9.848296 -8.003192 4.1831045 -4.432452 3.2499564 2.7092872 4.9957485 0.57220924	3,4,5-tribromo-2-(2,4-dibromophenoxy)phenol is an organobromine compound that is 3,4,5-tribromophenol substituted at position 2 by a 2,4-dibromophenoxy group. Isolated from the marine sponge Dysidea, it exhibits calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a member of phenols, an organobromine compound and an aromatic ether.
4592697	-0.022375852 3.4422302 0.56867707 -2.4033923 -0.8977436 -4.86573 -2.2107778 2.5644207 -3.4119549 2.534408 2.1749477 -2.3819063 0.7994937 0.0901289 0.6965453 -2.6628504 0.3606065 0.61793524 -3.0029747 1.7745471 -3.442769 -2.3471358 -0.97536606 -4.3090167 -0.029755518 0.3922316 0.8921306 3.2036808 -1.5630649 -3.6049602 -2.9224968 -2.7243657 1.238895 0.7331939 -0.4443372 2.9065855 1.4418095 1.9197273 0.18107793 4.382346 -3.0293295 1.148463 2.4937706 -1.0231918 -3.0082462 -0.38361877 2.875403 -1.163791 -2.3271768 0.74378395 5.0630274 0.78987443 1.9840299 2.4968233 0.24299012 -0.3512466 -0.25215667 -3.3198237 -2.1236095 0.6668462 0.40269223 -0.6414538 -0.519314 0.6434469 -1.4185555 2.529279 -0.2352958 -0.26790965 0.3278059 1.0630628 0.6436213 2.9512396 -2.8597665 -0.048391413 -1.3799524 -1.5739088 -2.261947 0.75217533 0.7118274 2.862675 0.059156924 -3.4894383 0.5234325 0.1529898 -0.08524126 -1.2909694 0.6742978 0.24169846 1.5267947 0.0919814 -0.14074108 -1.6629661 0.01135847 1.9251535 -0.61347413 0.8470615 0.5063703 -0.9366595 -4.489431 -1.2720236 -0.23195499 -1.5698684 -2.5895505 -2.6945066 0.16880599 -0.53801507 -0.23971358 -2.8895025 1.3331712 1.7306651 -0.41222495 -2.641409 -3.8050456 -0.7135172 2.8227265 -1.088006 3.7482514 0.9134073 0.63525414 2.1595986 0.73206115 -1.3587716 -2.7790577 -1.1653347 2.8590755 -3.345455 2.410155 4.018174 1.4623309 0.12504755 4.0225463 0.27424622 -4.1342545 1.8164505 2.4316783 1.7938818 -1.0391216 -2.594155 2.6674993 1.0583794 -0.52010196 0.21030016 -0.74396664 3.4677758 6.431067 -4.770196 0.033486605 1.1815783 -1.4643965 1.6070658 4.3007493 -2.7771728 -5.626717 -0.5791512 -0.34699824 0.73697674 3.1876616 0.15761167 1.9271858 -3.0630417 -3.385686 0.5423941 -1.557893 -2.5971735 1.9229329 -3.066606 6.1160893 2.0108984 -2.504924 -0.5580516 -0.43234053 0.07234293 3.632481 0.30954605 2.1565084 -2.1275213 3.4318686 1.4631858 -2.8542545 -2.8768 5.8467097 -0.31081554 -3.5082626 0.008622974 1.875989 0.30842847 -4.8172116 1.9290129 -0.9376068 0.45530254 4.7140756 0.8002564 0.9074633 -1.8024127 -3.9144688 -0.13474163 2.395599 1.3739569 -0.325051 -1.1357828 -3.0480642 -4.7307005 0.7992161 2.5995057 -0.31415147 -0.63851696 2.256486 -0.31915492 3.8367257 3.0018196 0.011963174 2.8314247 1.4206988 0.33177307 3.7560992 -0.36040577 -4.097957 -0.563426 1.4156853 -1.3191483 1.4688191 -1.6772897 -3.7844934 0.007757023 -5.440909 1.0861303 3.1078873 0.069641374 -1.5775839 -1.0124412 1.195793 4.6058617 -0.48297572 -1.2184716 -0.29132393 -0.36938417 0.05106107 -1.3819847 0.06975707 -0.35872507 1.2210314 -1.4835678 -1.8817596 -0.09334212 0.124577306 -3.451238 0.9220133 0.5825682 -2.916814 1.0034127 2.3812928 3.6516292 0.19352019 -0.48592937 -2.318003 0.43344882 3.033371 -2.2997913 0.5807817 -3.7388105 -0.17027146 -3.2248964 -2.323064 0.10174644 -3.16191 -0.44984597 -1.0065894 0.64887977 1.1001109 0.80583 -0.22438303 0.60485077 2.5486176 5.391908 4.710633 -2.4404922 1.3412995 1.459342 -1.9734905 -0.60545605 -3.4732099 -2.6142654 -2.449128 1.5938383 1.9546019 -1.1191356 3.235618 0.0805024 2.10296 -0.62454957 4.5446944 0.64781344 2.4830766 -1.5123402 0.81227386 -2.2621307 1.0576794 0.28015727 2.0082462 2.611448	Keto-phenylpyruvate is a 2-oxo monocarboxylic acid anion resulting from deprotonation of the carboxy group of keto-phenylpyruvic acid. It has a role as a human metabolite, a chromogenic compound and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion and a phenylpyruvate. It derives from a pyruvate. It is a conjugate base of a keto-phenylpyruvic acid.
52924051	5.4296093 8.839503 3.0806546 -7.8488045 5.390957 -7.893375 -3.5371454 7.495069 -5.549646 6.128274 11.060238 -9.662616 2.549582 1.4244797 -0.32968652 -6.631306 -1.3685337 6.948667 -17.089033 1.3927402 -6.7227383 -7.7084804 -1.7357392 -13.813591 -8.129305 9.514496 -0.2779693 14.12653 -8.108852 -10.231125 0.07063924 -7.2803426 -3.3661046 7.382772 12.272127 9.280773 -4.4575415 20.235239 -2.7283971 7.4420614 -3.9555302 -9.120507 -3.7277966 -5.120717 -14.555665 2.6358469 1.0990882 2.1705296 -0.8504809 4.8563757 12.263628 2.6542494 10.277003 4.6653266 9.0799 -10.569785 1.4286532 -1.2092054 -2.21086 -7.119367 -0.19944832 -14.533577 3.7810163 16.167725 6.2173643 2.106575 1.6674659 -3.8824744 7.2480774 -4.823449 0.26573315 0.32153413 -8.245695 8.10902 -1.593524 3.5875063 -7.310304 8.558277 3.4674678 5.2478933 -7.8654957 -1.4906949 0.5311787 8.112175 1.1765534 -1.1872306 7.3058214 6.069586 17.800552 -7.131284 -0.020111736 6.7214394 9.730024 -3.2701676 -2.8002853 1.1253324 6.096073 -0.6580071 8.352004 9.08064 8.237815 6.1487637 -5.650469 -1.4612485 -13.914771 4.7571616 1.4633902 -2.5683358 6.819458 14.45356 -8.936473 3.3045056 -14.446886 -2.4659815 5.574815 5.1071563 -4.4337597 4.976061 7.956025 10.98613 17.606194 2.7284274 -9.86896 0.4671299 6.356433 -26.511723 14.138087 18.32707 0.16838603 12.800163 14.589518 -9.570035 -7.1488085 6.077772 10.987276 -1.0470171 6.6589494 3.3768058 19.878508 2.1997018 -8.745479 1.8902992 0.05559475 6.276999 17.766005 -20.89942 -3.0878944 17.093843 -13.086605 1.4238473 5.5338106 0.34589416 -14.774485 2.8709173 -6.675824 7.0163693 6.787533 16.18758 21.968369 -2.5555487 -13.580071 6.758427 -9.389894 -10.057739 12.962929 -1.0330701 8.183095 13.7453165 -7.703112 10.664927 9.646619 15.296545 0.32539806 2.0320284 -3.051985 -0.8744703 22.945755 6.8694754 -12.493218 -15.695647 1.3260992 3.4181976 -7.9451714 -3.503914 9.970965 5.6555295 -4.9562817 2.3678324 5.2568045 9.976984 6.019319 19.741604 -2.4439487 -2.3434641 0.10687265 1.5365126 2.4384596 8.605119 4.421396 2.7309184 -9.97634 -1.9118819 4.672975 4.1769648 5.7322683 -6.1841288 0.50255054 -1.2039626 2.9689405 3.1390498 -5.954126 -1.3962449 4.5094395 -10.948211 -2.405801 0.024333911 -6.007262 0.33046293 15.042005 -4.580646 -4.6903944 8.570478 -7.136552 5.167415 -23.196054 -0.70453113 -8.203408 0.18329705 -4.9309087 7.768968 4.2007747 5.812909 -5.701651 -8.351933 3.8728225 0.14843434 16.181694 -1.8478327 -8.580685 -1.903024 -0.9191788 -1.7080448 5.3223925 -6.039965 6.8341827 4.2525916 0.6901559 -1.3879763 -2.9208674 10.572564 6.3961606 2.7222235 1.333065 1.8581185 1.8111023 -3.294103 7.9349713 -10.454098 -8.537949 -6.2263193 5.1148276 -7.7024775 -1.2920307 -8.048186 11.506617 -0.08880028 2.1558433 -8.0932045 10.039066 -5.26113 -6.6714067 -2.488492 4.353083 1.5870894 5.502377 16.72548 -4.037563 -8.133387 9.216664 -5.363194 -3.7280147 -2.274197 -6.758823 -1.6561298 11.990751 4.248367 4.3498645 -3.4551766 7.7753186 5.776429 12.073626 4.509567 9.25424 -3.7129862 8.075408 -9.5841255 0.869521 4.354543 5.873773 7.941796	1-(11Z)-icosenoyl-sn-glycero-3-phosphocholine is a 1-icosenoyl-sn-glycero-3-phosphocholine in which the the double bond of the icosenoyl group is at the 11-12 position and has Z configuration.
6537446	4.410001 7.189719 -8.229395 -3.6912568 -3.1710334 -6.582881 -9.371048 -1.326577 -2.1775215 8.782153 6.483912 -9.364054 1.7391943 5.15691 -2.20415 -3.0681355 6.3705416 -0.97116613 -7.346444 8.884525 -2.9293036 -4.4029737 -11.548034 -6.6043825 -6.7783413 0.6938285 -0.30960542 9.923232 -5.4262204 -8.921358 0.89255106 -0.40768528 1.1791995 12.092054 7.6967506 1.9135895 -3.8936915 2.225043 1.1894184 1.9660252 -7.003988 6.546596 5.7586017 4.6498623 -5.7377343 -3.8511903 8.2435465 -9.084616 -6.682075 -2.9190881 10.126009 -2.622631 5.3815637 4.352422 3.8973072 4.2719226 -0.9386952 1.5580741 -3.797853 -3.847781 6.3156238 -8.707133 -1.866905 12.39995 -6.383598 4.0427446 1.7053204 1.8746266 -2.666335 5.4021883 0.9378059 5.674801 -12.522582 -7.662458 -3.5259216 -4.926218 -11.94027 6.273724 9.785284 10.749187 -4.2590322 -9.092121 -1.8201864 9.85273 0.47240216 -1.0959835 3.3836646 3.7396133 17.923676 -5.4009256 -8.617473 -2.2726173 -4.810657 10.287959 -9.756446 5.9768634 4.293228 -5.1823125 -3.2704024 1.5981045 8.261558 -10.876658 -11.766313 -2.4754255 4.544277 -1.3362869 -2.5478945 -8.428153 -5.337751 12.589444 -3.565638 1.4236739 -9.277441 -2.381365 8.972058 -2.9547791 4.889081 1.1409427 3.7342854 7.199787 3.7134025 -6.915366 -6.5663333 -2.0915635 11.058304 -10.792482 20.373846 5.518282 1.7449048 10.948323 5.9824185 2.0523415 -15.123217 11.871324 13.233112 -1.7289426 4.8696585 1.2570548 11.30516 5.7071276 -4.171999 -1.6127607 0.819957 3.9004266 9.187988 -5.8562627 -6.448798 14.720734 -8.108101 0.9361803 2.3067193 -1.4255241 -6.271351 -0.64598644 2.7639878 -3.7262762 8.184618 5.4565163 7.367368 -8.804884 -9.787011 -1.2517048 -16.961092 -0.5097051 -2.736417 -10.719129 20.502851 7.62548 -4.922311 -3.6205816 -0.67670166 -1.5603825 13.142685 2.7877278 -0.0040517002 -2.6393294 6.0195827 11.510092 -2.434187 2.4629445 0.06925902 3.1546614 -4.4711676 -6.803002 5.0068226 -3.5828853 -3.7811854 4.6823325 1.2298069 0.32804152 18.692614 2.5376053 6.905226 -3.7965589 -6.0941434 -0.052425325 4.187231 -0.3091951 2.5656981 -0.8460763 -1.336172 -9.577943 4.8574414 10.76144 3.5897212 2.6961582 5.8727913 -2.4221272 6.2174106 6.9227767 3.3274164 -0.47185764 4.5652595 6.0380497 5.655837 9.107212 -3.9592938 -1.2657963 0.8233482 2.5751233 9.304659 -10.200858 -6.553277 -2.1469145 -13.018938 -7.014011 5.23802 -6.868484 -5.4268265 1.3947487 2.2319417 4.736653 -0.20102622 -4.402865 2.3647532 8.967077 0.47285524 -1.9954962 0.119953014 -1.8359063 2.654508 -9.499981 -5.237287 -1.7501069 -5.158109 -4.9579096 7.416552 4.284387 -1.8523115 -0.9029211 7.7189465 7.828052 1.6970549 0.06524428 -3.7322888 9.554613 6.9709163 -7.7019715 3.944316 -8.874566 -4.077236 -4.6761913 -9.100551 -1.6538792 -4.75535 -4.5619717 -2.609603 8.227668 7.628106 4.210059 -3.4649854 1.6800151 6.9137297 11.891093 9.154243 -9.296117 -0.2425145 -1.925778 -8.605091 -4.6725364 -9.44675 -5.802497 -6.50661 1.5537772 3.4046543 -6.5018926 2.2275085 1.7422884 0.34348702 -3.6507359 9.362005 -5.217469 8.567075 -0.28643632 3.1598172 -15.622223 0.33750945 4.409358 2.1229835 6.4505515	Cefclidin is a fourth-generation cephalosporin antibiotic having (4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles.
5312491	1.4641349 3.1303484 -0.40344697 -4.177526 -2.8309627 -2.4431603 -1.965224 3.0123675 -4.2841506 4.074216 4.748479 -4.650982 4.117748 -0.9419285 0.10966615 -4.5437813 2.1196725 3.996622 -8.375165 1.258035 -1.8222911 -1.6765549 -0.564365 -9.412966 -3.9014184 4.324314 1.2568394 8.386873 -4.136596 -5.635085 -1.117797 -3.10651 0.36978006 5.786775 8.09248 4.1566978 -2.216307 7.980759 0.63721937 3.714684 -0.12457889 -5.532983 -0.40447387 -1.9566615 -7.6192746 0.9711061 -0.71214616 0.97078884 -1.9391003 2.7556176 5.8935423 2.6791692 4.8352585 5.1805162 2.0390196 -4.300586 -1.5372599 -1.4298038 1.5213252 -3.3298256 -0.5279603 -6.4784007 -0.8298423 9.806017 2.2291167 1.8664973 1.237813 -0.5218974 4.1954374 -3.5930264 2.1238708 1.1020343 -3.895132 2.5276158 -2.2745702 0.47814608 -3.1929414 5.7452607 2.5246472 2.1627972 -4.6184316 -0.6978836 1.0107617 7.676025 1.0306866 -1.5219399 -0.2308431 0.3515505 9.637401 -5.43141 1.1739297 2.8877506 6.223448 -0.8509451 -0.53993803 -1.0260139 1.1879467 -1.3480908 2.0149248 4.1523943 4.3789487 1.238744 -4.6336107 -1.6364231 -5.0392947 4.296435 0.744928 0.1421082 2.6033823 5.6491303 -2.8538883 3.9321876 -7.5520844 -2.8787422 -1.7439617 0.12401173 -2.7288938 3.5775383 3.9206345 8.159292 6.9263763 1.3278311 -0.57891995 0.21867904 3.0975459 -12.2985525 5.451174 8.29121 -1.3343428 5.0542626 8.50368 -6.8378205 -3.4830434 1.9579906 5.1582527 -3.4038775 2.861805 0.9847835 10.5653515 1.163995 -3.4595456 2.4566553 1.7221845 4.304601 7.840081 -12.554409 -5.465476 8.044275 -6.655625 -0.4004975 -0.055043563 -2.0318737 -6.8141155 3.342327 -1.9903526 2.060289 2.533534 8.063116 10.0701685 -1.6761647 -8.697753 3.704684 -2.285372 -3.779893 5.278522 -1.2650473 4.5665135 8.302342 -3.732228 5.031221 1.3769705 5.6674066 -0.04811713 1.7391729 -1.5111793 0.074379615 9.732116 2.7826385 -6.8073435 -6.8082213 1.5966694 0.81498295 -3.9079933 0.04241582 5.0311427 4.0244927 -4.404306 0.16928393 3.1978388 6.452212 2.9454508 10.374148 -0.87812626 -2.2826643 1.3544734 3.0275314 4.2542133 3.959376 5.7676253 1.79975 -3.0943215 0.6234238 2.9311616 2.1675792 0.58640945 -5.899048 0.535195 -2.188386 1.4322726 -0.14548874 -2.4948425 2.4336894 4.65613 -8.013744 4.555867 -2.8412066 -3.846495 -1.7396654 7.2905946 -1.0101304 -1.2541463 5.421301 -3.684025 3.95954 -13.292784 3.2043831 -3.9824784 -0.23504949 -4.080805 5.839677 1.4339945 2.3134797 -1.8710731 -2.7886946 0.8447145 -0.5525702 6.085019 -0.6120237 -3.664732 -2.124183 -1.9771571 -3.598595 0.9068588 -1.4657174 -0.37430277 2.0667338 1.1261462 -1.8611213 -5.2602673 6.105345 4.9095883 -0.87176555 0.36312142 2.6122892 1.8903087 -2.1970809 6.4662657 -5.2664495 -5.126992 -4.521893 0.8337507 -4.103674 -3.16055 -2.9904613 1.7462664 0.51229715 3.3854709 -4.22317 5.6899652 -2.81767 -5.168644 -2.5238588 1.5735178 3.076292 -0.52080214 7.2655425 -1.8297307 0.37591994 4.1282625 -5.3530335 -6.145108 2.2456226 -2.8322654 -0.9920712 6.040039 3.4197338 -0.9218058 -0.55206996 5.3414145 6.3299065 5.7449784 1.499972 3.2652376 -0.35657302 3.241183 -2.0423324 4.4494724 0.80543154 2.50184 3.163643	Lamenallenic acid is an allenic octadecatrienic acid having the allenic group at position 5 and a trans double bond at the 16-position. It is an allenic fatty acid and an octadecatrienoic acid.
137333868	1.2790009 6.935355 -0.5190766 -6.864462 -4.1476564 -11.213169 -4.274255 1.9809059 -2.4515574 5.895314 6.595867 -10.247488 -0.35458544 3.08696 1.4322414 -2.902728 3.0106323 -0.27295932 -16.51275 3.9513528 -5.4935145 -8.827583 -5.840156 -11.62538 -8.295505 5.4572077 2.641329 14.457565 -3.0839205 -6.845008 2.6893866 -5.041962 -0.08178757 7.9612613 14.138778 4.816729 -4.085424 10.086593 -2.1002371 5.417152 -5.1786222 -2.3968363 -1.2284217 -2.7567415 -8.182111 -1.0424848 -0.15481147 3.1842399 -2.4777193 11.602445 9.747728 -0.48113105 5.983461 5.741707 7.3510785 -2.1994917 0.23670712 3.2526143 -0.41906866 -4.624428 0.0349001 -11.196628 0.8822367 13.151446 -1.6543604 0.27041596 5.4123945 2.7059054 4.0455623 -6.3517857 1.4622128 4.3074994 -8.89458 2.02437 -1.0692003 -2.44212 -10.476933 9.837356 2.416077 3.3979623 -7.7373667 -3.9023569 -1.3520722 7.55267 3.6239505 -3.7556484 1.4959996 0.45346648 12.835988 -6.620426 0.12947975 1.1369989 4.4303813 1.0745378 -2.6328907 0.8361997 2.896485 0.38521683 0.35537627 0.1475206 7.1121593 -1.4533727 -8.66826 -3.3532634 -0.40860936 3.952324 -3.0614755 -0.10196648 2.061519 8.288632 -5.302356 0.7511562 -9.151608 -2.4567916 6.089045 -3.9335887 -3.9305866 7.085945 7.3407335 10.982611 9.9650755 3.1965065 -5.205675 -0.7085552 5.3568525 -19.057146 13.686207 12.677821 -6.3119183 6.579457 8.065242 -3.2929065 -9.021046 6.6262927 12.2072315 -0.18971127 4.445403 1.7750537 17.77843 5.6676993 -4.741752 0.40515435 0.57800615 7.296184 12.563107 -16.78211 -5.157729 10.968213 -9.249529 0.16011362 1.2236454 -0.4490735 -12.157047 4.3839865 -0.47435158 1.6099645 9.594253 10.24973 16.843727 -6.2430034 -15.224131 3.6054075 -3.194926 -8.2086935 5.158624 -1.2893702 14.01452 10.919248 -7.6848035 2.836298 2.8434567 12.48799 1.7456739 1.6874375 -4.389068 -1.5094503 12.857534 9.776296 -9.62708 -8.069301 -1.8886389 0.41742784 -11.138665 0.9869404 7.1964417 2.047078 -1.589344 -1.4004126 3.6533835 5.680192 5.6658707 10.472094 2.2906284 -1.2066436 0.9843678 3.5671008 6.7887974 4.734044 4.820601 1.8124746 -3.3404524 2.0890763 4.083134 9.043121 2.3731205 -5.2650805 2.539161 -1.4314314 1.6789513 2.037688 0.31838346 -2.107306 1.5338831 -8.356932 1.7617887 2.891655 -2.5097485 -2.8382092 6.7499795 -3.13905 -0.61449796 3.469129 -7.049902 6.622555 -13.682634 0.05728355 -6.750567 3.9393053 -4.9104805 5.5551987 3.6215663 2.9420934 -4.24132 -2.7748592 2.7032368 -0.11204106 8.772646 -1.1479993 -9.540125 -4.861459 -3.166231 -0.80170816 -0.36532056 -1.6990675 4.954722 1.5462964 -1.0506659 -2.4525127 -5.7153673 2.7221367 8.887919 1.345363 -3.1486979 4.7878385 2.7770393 -0.21901631 6.771252 -8.064639 -6.4547143 -1.7266308 -1.0850276 -8.007803 -2.006043 -1.8460099 1.7956283 2.2576115 5.388633 -1.5982584 7.5533648 -3.8086379 -3.9220965 -3.2684445 2.0204604 2.6471448 7.440161 11.324447 -1.275048 -2.8153784 3.2632637 -1.1621547 -7.415635 2.5734832 -1.5478287 1.1264757 8.470503 -1.3654982 -3.568688 -2.5266278 10.059052 5.225995 8.358177 -1.3053149 11.428544 -3.3492644 1.076478 -12.083448 1.6873884 -2.20214 5.6035876 4.9464	Marinolic acid C is an enoate ester resulting from the formal condensation of the carboxy group of (2E)-4-{(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoic acid with the alcoholic hydroxy group of 8-hydroxyoctanoic acid. It is a monocarboxylic acid, an enoate ester, an enol, a member of oxanes, a secondary allylic alcohol and a homoallylic alcohol. It is a conjugate acid of a marinolate C.
5280353	0.906597 14.370918 -9.957185 -4.8171945 -11.097226 0.016195416 -8.5612335 5.7684164 -1.9296256 1.0563922 5.995084 -12.2653885 13.051792 31.165865 2.4055076 -7.9065714 14.933743 2.8108964 -20.040398 5.299851 -3.6352615 -5.8372746 -1.8688294 -14.015051 -8.063118 -2.547635 2.4660077 14.233567 -9.206095 -7.2273645 -6.0207562 -0.72419316 5.7484627 11.889355 10.103492 13.92173 2.0911422 8.3767185 -1.6774007 1.7627456 4.4061127 -6.535205 0.67102563 -15.592136 -7.4081154 -1.9110819 3.4486158 -1.512911 1.940816 0.6891438 11.375164 -3.3634999 7.2577367 16.426775 0.14049876 -1.1007289 -1.8233187 -9.184775 -2.9940948 0.27781302 -1.1160473 -1.374841 -6.5497885 12.915163 -1.9078443 3.226985 -0.29664654 10.639393 4.7063274 -7.6342816 12.297528 6.298461 -13.941162 -9.807584 -2.921415 -3.7642627 -13.492323 16.239555 20.767586 17.839645 3.7543967 -10.375873 9.201059 13.237442 -0.66765386 1.0457242 0.21364188 -0.5542202 10.0668545 -11.6585865 -10.803836 4.9355483 9.49071 -1.0594242 -6.6325674 8.392493 2.9072216 0.7514255 -5.0656385 2.5230505 4.915677 -17.361147 -17.044426 -7.616015 0.27555048 3.0101225 7.502549 -5.224845 3.7636719 1.3886335 -3.329875 -2.7964914 -17.581703 -10.868961 0.123286724 -3.5201874 1.8223569 -4.797106 5.07969 15.153691 11.0659485 -3.397182 -11.605566 -7.5963254 11.138503 -18.21692 14.734335 -1.1081514 0.49640894 9.246206 12.093776 -12.322351 -17.313694 -3.6885996 22.25623 0.9626735 3.6203709 0.1864514 20.748749 17.546782 -6.1251373 -5.975345 -3.062117 12.5022135 12.860914 -11.002105 -5.307668 8.2573395 -12.788698 1.635958 1.7518388 -2.5281084 -40.63763 4.724679 0.039195254 -8.814444 8.456559 12.587498 8.815624 -15.188484 -4.9779596 11.893475 -7.650361 -7.6616087 9.430564 -2.706612 6.66486 12.586829 2.100472 0.18418197 -6.29171 3.8746383 6.0786886 -5.7976317 2.4170635 -2.7349985 13.403341 2.6556745 5.73973 10.268004 7.601318 -5.894493 -6.7956333 -9.197041 11.032524 -13.585845 -21.851841 9.140181 7.1415615 0.051826134 20.237228 14.20336 -0.3052497 -7.5524907 -5.5280356 4.5649557 8.679834 -7.9112005 4.4976964 -1.4947132 -3.5532446 -8.899436 5.9303465 4.5877147 -6.764862 0.5871768 1.8740549 -15.312533 12.715406 0.17944789 3.7835262 20.33037 12.245451 -1.029557 15.355968 -5.2235622 4.773258 1.9112734 5.5926695 -0.046765793 0.096993506 -8.167107 -11.241898 4.2699447 -23.188206 -2.3974488 10.341082 -11.998093 1.6559079 -11.109946 2.5251825 9.658397 8.881844 -14.901711 4.264902 -4.0295124 8.293404 -2.466478 4.522667 -3.4355798 5.713669 -9.756888 -5.910328 -7.2763114 -2.020513 -3.8418818 5.7233105 3.2797751 -1.1313967 4.8771477 11.211299 7.0981765 -0.4362094 3.0696797 -0.45192432 -1.1602447 16.301525 -8.925144 -3.8321316 -15.100068 2.7832623 -11.168052 -14.091274 0.86056125 -18.17342 9.83507 8.060861 -1.4095328 1.6707232 3.5898976 -4.504092 2.3443525 9.14776 13.400041 -2.5149996 -4.406169 7.0817704 16.514223 2.703676 -12.80491 -21.61382 -4.256038 -11.695443 5.361316 7.0305996 -5.289419 -3.1206865 0.54009837 13.65422 -3.1938643 1.8234692 3.3012824 13.891425 -3.4922292 2.648792 -3.375335 5.9991026 3.5311766 0.4755404 5.9061785	Biliverdin is a linear tetrapyrrole produced in the reticuloendothelial system by the first step of heme degradation, catalysed by heme oxygenase. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a biliverdin(2-).
141655	1.3261225 0.9307163 -0.37252954 0.050486438 -0.18933225 0.8990871 -5.368145 0.07112934 -1.9259468 3.6488667 1.0649877 -2.1083655 3.2058883 -0.41353935 -1.7638649 -3.8771353 1.8937851 3.9351811 -6.888523 0.46959904 2.108466 2.0760155 -1.6790943 -5.577141 -1.7475882 3.1798897 -1.7616589 4.814629 -3.9364662 -5.7588015 0.23898086 -0.84027797 -2.116602 4.514494 4.7412 -0.11590421 -3.2395663 7.161966 0.38729018 -0.3254467 -0.3877898 -4.285525 0.5484829 -1.0897442 -5.590298 -1.3863544 -0.599476 0.6827172 -1.5304798 -0.06846133 4.3408422 1.4141395 2.8484898 4.0259433 -1.200032 -2.6260467 1.9355879 -0.7285223 0.6701691 -2.9569054 -2.0099022 -5.3958964 -0.5174439 7.968615 3.1314766 0.072576076 0.20297955 -1.9158387 0.118129194 0.5695931 1.8115075 0.23610568 -2.8631706 1.9907823 -3.2797885 1.0875751 -0.3353881 1.8071027 1.8807421 3.4939606 -0.6462608 0.736561 -0.5375703 9.138072 -2.1792598 -0.9174767 2.2839386 0.9121346 5.9196515 -2.7035227 0.23676413 -0.15733185 0.715094 -1.1838157 -0.24173996 -0.071819305 0.52507937 -1.8626456 2.1697721 5.2286463 3.0549655 3.0250971 -0.860901 1.4948314 -5.6140594 3.9539573 2.5298476 0.28193563 -0.5475296 5.5726113 -2.3255343 2.72289 -4.1379304 -4.5055475 0.6350236 1.9154195 -2.0174067 2.4093812 1.8561502 4.60937 5.147251 -0.98916095 -0.4420392 0.20681892 2.8388162 -5.563273 4.4806867 3.516205 1.5339874 4.052543 4.033674 -6.1999035 -0.18972203 -0.51808923 1.9770755 -2.3710613 1.259047 1.6039 4.1400037 0.10362507 -2.3302906 1.1966015 4.8023744 0.28272033 3.6492493 -4.408909 -5.547463 5.4295564 -4.34742 -0.4756363 0.2924116 -3.0466876 -0.69535166 1.9031756 -0.17653078 1.4660912 -2.0420241 6.0440187 4.28603 2.668126 -2.072871 1.3600432 -1.3135163 -1.3528168 2.5237446 0.029462095 1.8051617 4.547504 0.21439391 1.787904 0.04907468 3.9694958 0.102303356 -2.5251029 0.914993 -1.3153212 6.8031507 -0.49343887 -6.6975703 -4.94165 -0.07269357 1.8381045 0.50243723 -0.8773512 2.6880786 3.4773145 -3.4018056 0.86038625 2.9383135 3.605973 4.6712003 4.720698 -3.6451726 -1.2766099 0.19964391 0.44953415 -0.38900766 3.6814575 6.086067 -0.42869782 -0.7815049 -0.03056052 1.5224632 -0.31492704 1.5797567 -3.5256145 -0.9797751 -1.4487175 0.9414133 -2.2045527 -2.3839433 3.1499026 3.0245125 -3.5090783 2.5819662 1.2114731 -2.3575993 1.9147314 4.6994667 -0.36093873 -0.4360815 1.533931 -1.0441751 0.105010174 -6.8127456 2.0894094 -2.31534 -2.1523845 -2.1344388 4.519315 -0.3377676 3.109339 -2.1935248 -2.0782614 0.36672562 1.4354961 4.1973667 0.4180361 -3.1099303 -1.3824317 1.7399809 -3.3435566 2.1479845 -1.7063887 -1.1891773 1.0677834 3.0930245 -2.612028 -2.8554337 3.0469272 1.2274752 -0.4639123 2.4350884 1.8446902 1.7102456 -1.205008 4.194515 -4.0510817 -2.5534697 -4.1043134 0.86925167 -1.0574993 -2.0078263 -4.019216 3.12442 -1.590624 3.0063996 -1.3911209 3.6170974 -2.7515404 -1.9409758 -1.8951328 1.2612993 6.410801 2.8836534 2.8142445 -1.5447117 3.6354792 2.4260783 -3.3700988 -3.628037 -3.261474 -3.7821689 -1.6200731 3.29326 3.6972718 -0.4486648 -1.7478468 2.5892572 2.6440022 4.075102 3.9886222 4.820364 -0.21481946 2.6741269 -3.8055499 1.5692407 2.3919683 2.9053235 2.8490322	Dodeca-2,10-diyne is an alkadiyne that isdodecane which has been which has been formally dehydrogenated to introduce triple bonds at the 2-3 and 10-11 positions.
11165955	5.04268 6.9674325 -1.7442086 -3.4292133 -5.974557 -6.9264493 -7.259651 0.4251107 3.1948926 8.724848 8.104926 -3.8386223 -1.071883 9.637079 3.2303703 -2.1911433 13.095154 -2.7140641 -12.685051 3.9831495 -1.8993397 -11.889419 -8.680103 -0.7629085 -7.6506705 -2.362845 0.8309753 14.512179 -0.59364724 -6.6499677 1.4987184 -0.024614152 -2.7584476 5.118116 10.318536 -0.79923123 -1.0661865 6.6049595 -2.020393 -2.753041 -3.699823 7.0839996 10.767975 -6.372114 -0.45808527 -5.941846 1.8783284 -1.5011054 0.029668637 6.4214745 8.598928 -6.3467727 5.830525 1.549676 3.3488183 7.033622 -4.777881 3.3105087 -3.7747133 0.3762375 5.4192977 -4.6216707 -3.8562646 12.646 -5.1543274 0.65100944 5.397298 2.2618253 3.2843137 -0.83318424 -3.6528986 3.1326287 -7.5213594 0.53512514 2.8753633 -2.9689937 -8.578586 11.73758 5.684492 7.9486537 -5.0869093 -1.8558195 -0.25843537 8.750784 1.2198293 -6.388206 2.8519065 -4.6787586 13.074108 -5.2145433 1.3016384 -1.6090679 -3.3112333 2.9828641 -3.5939116 2.4837937 2.9613657 2.4455278 -3.2310207 -4.02063 2.1115413 -11.094932 -8.492026 -0.3260885 6.11073 5.7259607 -4.847807 -11.754935 -2.6113338 6.636398 -6.142688 1.838119 1.2261894 -2.4141805 9.56505 -6.470851 -0.41993636 -0.052965343 5.734152 8.511645 1.20752 2.3912036 -1.639849 -2.6071157 7.89296 -13.266696 10.520469 3.7637677 -2.399744 8.756712 2.4604928 1.4022679 -11.005406 6.0571566 11.927005 4.5200925 2.5767007 2.4195037 9.867653 10.986028 -4.8135543 -2.4561305 -2.4578717 4.0163507 5.8718266 -9.477993 -5.9428387 5.7338305 -7.7302704 -1.6538082 -1.3545928 -1.0469344 -10.249521 3.1323817 5.489616 -1.1671566 5.093789 6.071734 7.3674335 -7.2310944 -8.679092 3.0139437 -4.1404047 -5.606731 -7.593016 -0.26013345 14.470081 7.1477757 -11.3749695 -2.485119 2.3341002 8.011059 1.7700123 3.207157 -3.2799482 -4.1663065 2.8562787 9.574846 -2.3694792 2.161739 -0.91631997 3.0033314 -10.873928 -1.3991109 2.0845609 -1.3214687 -9.29308 2.4394515 1.9990238 1.4192842 7.8689346 4.375152 2.7206674 -3.068517 3.5985422 -1.5644724 10.499792 -0.33017224 1.8854595 5.5800533 0.7059146 -2.430048 3.7718408 9.615855 2.5239832 2.8659449 5.4662657 0.52662617 5.679376 6.1064186 0.38033658 -0.53828776 -4.4132295 -8.684767 2.541922 3.5743625 0.70722234 -2.5346315 1.8783776 3.331177 3.3221338 -4.119416 -5.4604964 0.80908835 -3.170475 -4.1069174 -0.59633434 1.7249384 2.5450914 5.3529778 3.2069564 3.8699596 4.3869867 -2.6458764 -0.4320437 3.9343371 2.4125762 0.09810071 -4.2306204 -9.173263 -2.5871603 0.25953496 -5.683705 1.4424027 -4.1532536 -3.9536638 0.25111473 3.7327878 -4.284661 -5.139359 1.9536052 3.0505087 -2.8137493 -0.45224702 0.28326112 5.326424 2.576288 -4.857509 2.06923 0.014563695 -5.0582604 -0.13898289 -3.8970203 -1.2492635 -7.893775 -3.288762 -1.6064247 0.21880099 4.061932 -0.6658261 -0.492099 -4.0602403 -1.7539899 11.308166 7.3233604 -3.6125312 -1.1812254 2.0994499 -0.8267734 -3.7827973 -13.973752 -5.0796533 -2.4570727 4.494791 0.082173385 -7.3525085 -6.896024 -2.433363 10.496341 5.0332003 5.015917 -0.9459586 14.607697 1.9263805 -2.698331 -13.321492 2.6840856 -3.2145913 1.4129496 7.7011466	Caesalpinin C is a tetracyclic diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol and a tetracyclic diterpenoid.
14880747	3.6014566 8.133586 -1.3078661 -2.3698509 -3.0208697 -7.8905883 -10.435607 -0.30503565 -1.2046807 4.9978557 6.2110243 -5.823076 -0.875069 9.944645 1.5094473 1.307859 8.168283 1.3125184 -5.876034 5.7626753 -2.3191621 0.24336882 -6.850688 -6.125452 -3.980042 -1.2232597 1.4431745 11.543125 -2.8688917 -3.631575 0.35927087 -2.481549 0.06367317 4.1940727 5.522609 -0.680185 1.4243884 4.1252437 -2.769677 -1.9817092 -4.109565 2.5253303 7.309727 -0.6384207 -1.7713044 -4.470122 2.814889 -1.9003695 0.19386849 0.61837554 6.115221 -5.364214 3.156773 -0.16529669 -2.0529425 0.212883 -3.3755069 0.5764717 -4.3540397 -1.8783231 2.9916143 -1.4013005 -4.352985 9.03397 -1.5143456 -1.8440757 -1.4172279 1.3231962 0.51346064 -0.9956429 -1.6924846 3.5570579 -2.0012975 -0.17303202 2.4634824 -3.9572337 -5.359803 10.010828 6.5550995 6.077833 0.79114884 -3.4811203 0.24658851 7.0728593 0.2637996 -5.702929 3.4324434 -3.5999858 11.363582 -5.556102 0.15551639 -1.8095967 -0.13500854 1.1516157 -4.4979043 3.7908554 -2.7419562 0.36733598 -6.1137304 -1.471712 1.0404892 -6.022537 -7.648624 0.028605126 4.1581564 4.385817 -0.70481056 -6.530375 -2.4786499 6.6077623 -0.80423343 -0.77359194 -0.5569136 -3.7488363 10.230596 -6.885126 -1.3449183 3.3147972 4.4123397 5.442402 0.7458482 0.7868327 -4.0576987 1.5240964 7.991267 -11.003369 9.311648 5.488587 -0.17792198 5.642288 2.6309114 -0.9338575 -11.169333 5.5407376 9.7097645 2.8742695 3.0440714 0.82445127 5.5205936 7.1510944 -3.562444 0.77534765 3.6284845 2.7160177 7.9981956 -4.618906 -5.4064665 7.717611 -4.7773023 2.8483424 3.0979588 -1.7279506 -9.095154 0.3555259 1.2412403 -0.7579195 3.414896 4.820066 7.3599854 -4.7783465 -8.270195 -0.12946 -7.4322114 -3.5136359 -3.4763825 -3.0727992 13.387279 4.8288746 -6.397043 -1.9694381 -1.4486061 2.0277443 6.1259394 0.336296 0.055978686 -1.5852969 2.7534206 7.4529147 -3.980511 3.7642505 1.7348144 2.3907201 -7.129728 -2.7339773 4.1722493 -3.3043482 -4.354889 1.8292894 -1.0381908 2.552244 9.436109 1.3076775 2.1224682 -2.8351564 -1.86635 3.6404274 5.3799124 -1.7424688 2.638675 5.157099 6.3316345 -3.1753628 1.8995353 3.717199 5.594452 2.7197897 3.4885433 -4.4394803 3.2287545 5.052314 1.9118061 1.5543513 -0.45848453 -1.9460495 2.5752368 1.9687285 1.3003101 -2.7891278 -2.1127117 -1.5776099 6.1014705 -7.6522923 -3.1740704 -2.8810441 -5.9854302 -4.049033 0.1489195 -3.4625254 0.7884014 1.3456872 4.019858 3.399127 4.4779124 -0.6031786 0.92919207 1.8970788 -0.6413902 1.3704816 -3.8728862 -3.532536 -1.6906514 -6.930467 -6.13252 0.7960536 -3.9986062 -1.9705166 1.4727473 3.7869906 -3.9434402 -0.45793676 5.7062907 6.871823 1.7029191 -1.6272982 -0.39211947 2.3456826 3.6120875 -5.94221 -2.4860878 -4.5188894 -2.8586648 -2.9825552 -5.77749 -0.066672295 -7.8489456 -2.396706 -0.99352974 0.031927913 3.1813645 1.7803965 -0.20438771 -3.3038166 -0.8764709 8.388785 8.499599 -1.9608085 0.072609216 1.579292 -4.956323 -3.9321458 -10.720077 -2.2089238 -5.9922147 2.355671 1.3697358 -5.217107 -2.6759732 -0.26768127 5.4639807 0.6483569 1.3161883 0.060175866 11.909371 -1.3428049 2.7751567 -7.480933 1.8771996 -1.9392486 1.9578187 5.9227104	Isoretuline is a monoterpenoid indole alkaloid with formula C21H26N2O2. It is a monoterpenoid indole alkaloid, a primary alcohol, a tertiary amino compound, an organic heteropentacyclic compound and an acetamide.
3288956	1.949105 5.0276084 1.4347707 -1.3089087 -0.9905344 -5.5245676 0.47241825 3.0480936 0.886275 2.0902097 3.7458422 -2.1284513 -0.312121 0.43336368 -0.7715331 -1.8321759 -0.46602878 -0.0044443905 -5.1687627 2.682955 -4.9698234 -4.967243 -3.732627 -2.4313948 -3.5663466 1.4247096 0.7126047 1.8183134 -1.6439761 -2.9374514 -1.4920261 -2.1990592 -0.0060232356 2.0012536 3.5288987 1.8578649 0.36746684 2.8208282 -0.9217219 2.4827776 -2.7601342 -0.24230784 -0.9806578 -1.8288172 -2.843645 2.0939767 1.5812539 -0.0899813 -2.0793247 0.11844 5.557755 0.03676392 2.2184932 2.4676752 4.0028033 -0.6375769 0.5796043 -0.33390945 -2.7873816 -1.3738465 0.9785191 -2.174809 2.1734705 2.5056944 -0.51329166 1.2445233 2.3276172 -0.5268448 1.8780079 -0.3485812 1.3865615 2.596126 -4.173443 0.21539839 -1.7467613 -0.03472835 -3.3965743 0.3761815 0.38043612 1.5496148 -1.3772452 -3.2403717 -0.96215385 -0.77024424 -0.21922678 -1.463278 2.4877532 3.782718 2.479102 0.29020166 -0.84388393 -0.39851665 0.29430863 -0.079507306 -2.4431477 1.9996383 3.6826055 -1.196243 0.3884458 0.5046599 3.5565135 1.402643 -3.1353278 -2.300049 -1.9987881 -1.9952133 -0.53883606 -0.35233068 1.495851 2.513845 -2.7597418 -2.2575111 -1.5671055 0.8609638 3.5513716 0.4969925 -0.6989111 -1.4374813 2.5346966 1.2975184 4.1885095 -0.38651627 -5.920915 -0.6870667 1.2942625 -3.3064165 4.3763146 4.90517 0.048364893 2.2250795 2.788784 0.88682985 -3.514008 2.2853873 4.714713 0.6796717 2.5332737 -0.7517785 5.8476615 0.7423663 0.06132193 -0.4225572 -0.5083589 3.1604757 5.6551466 -4.445681 0.5529635 4.5990977 -1.5746305 0.90183496 2.1459863 1.1212193 -5.1606946 -1.3238038 0.6284291 1.7917122 4.4147964 3.7325757 3.4120584 -0.5514204 -3.2399657 1.5405155 -2.9344785 -1.9993728 1.8644296 -3.1625373 4.9192376 0.7610655 -3.8746548 1.0505482 1.7462977 4.1262093 1.6737323 -1.2321136 -0.79513377 -1.5017037 5.809753 3.0483449 1.4398836 -2.9524376 0.48623398 0.109745465 -3.2814946 0.25882518 1.27364 -0.41145837 -0.011471704 0.14718455 1.8376179 1.0214325 2.7677205 5.1514263 1.1800305 -0.9808707 -2.243391 1.3749845 1.9411651 0.52936393 -2.337171 -1.4099851 -4.2191453 -0.8847988 2.9184098 3.3526254 1.5459763 0.60524523 0.60053504 0.95800793 2.768453 3.3024127 0.45636564 -1.027154 -0.9677559 0.37869668 -0.2514105 0.49318603 -2.30441 0.7803188 4.344408 0.029129948 -1.5924438 -0.23627672 -1.4690661 2.3582933 -3.6464996 -2.547855 -0.90594906 0.5252237 -1.5834938 0.44701234 0.23370168 3.087379 -1.479057 -0.15064795 0.8458247 -1.8029137 3.1783783 -1.8008274 -1.234141 -0.7823446 1.8376867 0.28935665 -0.24982363 -1.9963672 4.1516514 -0.90039885 -1.0933917 0.6200178 0.22539684 0.71340394 2.147858 1.1633381 0.22012047 1.4438204 -0.37669817 0.4994272 0.93804556 -3.975393 0.083025016 0.4110165 1.2045262 -1.3673711 0.8156078 -1.0646588 1.5698432 -0.251604 1.1787841 -0.14565057 2.5326862 -2.693613 0.46096784 2.0490973 2.3983185 -0.73032874 4.4759417 3.3717296 0.94162977 -4.0031776 -0.36197305 0.6439961 1.2242297 -2.1734662 -3.285626 -0.37441403 3.7938979 -2.1505675 0.68739 -1.074109 1.4321529 -0.03804777 4.3744583 -0.711323 2.7310236 -3.0776777 0.31652048 -2.172603 -2.85362 1.1489232 3.591197 1.6352859	3-phosphoglycerate(2-) is a phosphoglycerate obtained by deprotonation of the carboxy group and one of the phosphate OH groups of 3-phosphoglyceric acid. It is a phosphoglycerate and a 3-phosphoglycerate. It is a conjugate base of a 3-phosphoglyceric acid. It is a conjugate acid of a 3-phosphoglycerate(3-).
70679027	-7.7157516 16.268536 8.37331 -1.692909 1.1971347 -46.88523 5.9610653 -2.1647112 28.63807 10.393173 -1.418015 -11.108863 -24.160425 17.123802 13.027768 -5.8029666 13.7319565 -21.395052 -57.576275 26.79858 -14.469335 -36.933594 -26.25693 -10.765823 -21.481037 5.5812154 5.3081217 14.991661 4.418685 -14.601089 6.3490787 -4.4810734 6.411354 20.976984 41.31408 -0.47928286 -12.539693 24.468832 4.7122464 0.07785521 -26.071669 9.922785 -5.2115746 1.7829143 -6.8120584 -1.197604 -2.8177261 16.477753 -1.640803 50.679398 16.977701 -7.8286624 24.619862 2.571384 37.581272 1.2016258 -10.131912 24.233978 -9.410108 -4.3336935 10.424017 -17.065914 2.3432126 13.427265 -15.070117 0.05281034 10.957727 10.654678 -1.4694934 -18.538185 1.1221169 10.477868 -26.502594 10.832007 -0.02146507 -16.575085 -41.98932 26.692186 -1.1149006 6.75422 -24.51721 -16.411802 -12.86237 7.6635137 13.777881 -6.1368523 20.880487 5.0711126 18.819304 -8.211524 -4.0717773 -0.22823764 -1.3988793 8.392876 -5.2380347 -11.325662 19.894188 7.267904 1.9591832 -9.56221 23.789478 -3.5465696 -32.293922 -0.92441374 22.993011 10.497167 -3.7172675 2.114171 3.0292666 12.274454 -18.512053 15.400293 9.140964 -4.47754 34.73541 -23.281591 -9.250578 13.153188 24.535107 18.733332 21.859018 8.642435 -25.939842 -8.974447 16.144236 -47.368423 40.052567 18.584263 -30.774878 19.145088 -0.39847845 9.646445 -30.890528 40.710407 50.462425 10.926078 11.669645 -8.894338 36.739285 33.50863 -19.935707 -1.0557901 7.980995 9.944143 51.253902 -17.160187 -18.474464 38.636627 -30.941477 4.687418 20.219492 10.382385 -22.683327 10.18553 -0.27103814 12.408948 43.971024 23.104189 46.78082 -11.372078 -43.940372 3.2237706 -20.546661 -0.61024433 13.719933 -5.860024 66.16523 19.273785 -27.233557 -0.9170219 19.806465 27.952814 18.451643 -4.126838 -8.099748 0.8404238 29.627047 30.29404 -7.5971856 -5.222708 -26.308167 5.391808 -23.558851 0.43814147 1.6698022 -9.756582 5.901568 -18.428911 8.655388 -2.096964 15.320367 12.872412 6.507913 16.283436 3.1797438 16.0104 4.253396 1.951225 5.4733605 5.853187 2.5828319 -3.4588811 13.261548 33.09768 12.4181385 -1.721457 -5.8206 2.2073298 -1.1251612 18.759542 4.713552 -6.969477 -18.202005 -9.826837 -12.769462 20.197756 -4.01529 0.86190695 10.181764 -14.001688 -5.4360642 -2.281651 -1.1013743 22.369732 -9.956413 -23.026628 -23.19952 7.728971 11.143447 11.815655 0.017139107 6.2683268 6.6183596 3.3230224 -6.0726056 3.3662584 25.13353 -2.4510245 -33.532578 -15.256439 -7.8864202 -2.494244 -1.7606192 -6.026267 20.034552 6.2210107 4.7815647 -16.99028 -6.185481 -6.7772107 8.665472 7.8543315 -15.748149 15.02631 15.276656 20.119692 0.5248742 -34.547886 -14.6293125 10.452639 -18.011866 -14.152695 5.1233883 -3.5236826 4.738557 -8.901941 16.36179 13.544786 24.737436 -4.84792 2.8150394 -0.48714587 3.0865257 2.3010726 35.860523 31.911692 -4.5385957 -15.79802 17.280634 15.870015 -0.2219876 -7.0625515 6.1861553 2.2502935 22.913097 -21.223192 -14.598886 -10.109035 29.475033 8.186376 11.3018055 -14.883673 41.09505 -4.787693 9.482937 -35.935673 -6.3912807 -9.6853075 19.147343 8.590623	Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc is a branched amino hexasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine residues, linked sequentially (1->4), (1->3), and (1->4), to each N-acetyl-D-glucosamine residue of which is linked an alpha-L-fucosyl residue, the linkages being (1->4) to the reducing-end N-acetyl-D-glucosamine residue and (1->3) to the more distal N-acetyl-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
43226	-2.7825167 6.5618258 -2.2720478 -2.969844 2.423718 -6.572726 -11.274934 3.5655172 -4.2003436 3.0146549 5.728416 -4.2340355 2.652499 7.1019015 4.051331 0.12097144 2.4307144 1.5982971 -12.277449 3.927509 -8.070254 -0.7288297 1.9328275 -7.8859696 -1.3586508 -0.54222333 -2.5424378 9.191191 -1.7625589 -4.984615 -2.0411484 -1.2940319 7.3881173 4.159819 -1.5697474 4.741298 7.8148417 1.5713984 1.3072652 -0.9783242 -5.3170934 -0.102564655 4.8601484 -4.839824 -4.89961 -3.9001632 10.133961 -6.734097 -1.7574314 1.3719865 6.003605 1.2851689 7.8022437 1.0589676 -1.7890967 2.209004 -4.5659485 -5.126358 -6.9831653 -0.740432 -0.3907733 -0.12547734 1.3994098 3.9725366 -0.88528717 2.1708422 -0.9482814 0.80865693 -1.0389278 2.5027251 -1.4728485 6.231191 -0.6111688 0.658043 -2.236408 1.5983254 -2.237935 4.6472135 7.842554 6.224516 4.782664 -1.9595463 3.723194 -1.5510283 -2.9919584 -1.5829139 3.8807485 -0.9922216 8.804611 -0.59714776 -2.3776736 -9.666822 0.14102176 1.4651723 2.0060515 1.994575 -2.258352 2.6442716 -8.811725 -0.088522375 -1.8616267 -0.8723861 -4.215357 -3.4604843 3.0447586 1.0380676 -0.06628795 -1.3263547 2.124505 3.2629194 -3.2349482 -6.932762 -3.954977 -6.086496 5.274983 -3.200005 5.429851 3.5916104 0.68955433 4.688104 1.2818043 -5.1285563 -7.4119124 -2.265213 6.8664503 -5.084239 4.8981543 5.554064 3.2606287 1.3830832 4.4298 -0.6175593 -9.567981 3.3972988 7.2550464 5.142123 -2.5919697 -6.237866 1.6283004 3.5051303 -0.3888039 1.4199493 3.0492358 3.6136472 9.677718 -11.445471 -2.6502619 3.4137678 -9.780643 1.6774311 10.49813 -6.604826 -10.616331 1.8175601 -1.6420691 -0.20413196 3.7154942 -0.64460206 -0.52878416 -6.929004 3.1370618 -0.31858808 -7.052943 -2.6490352 2.3483744 -5.602794 13.997223 4.19894 -3.147307 -3.896182 -2.5535734 -3.1778543 9.274198 -2.5822382 6.702302 -7.142713 3.750473 -4.5485516 -6.051791 0.38466144 8.317979 -0.8210552 -4.043134 -3.3346202 7.898871 0.78325564 -9.067817 3.7551248 -4.049062 -0.90908486 13.616182 -1.093463 -1.5731283 -3.7518485 -4.127726 -2.6023083 1.8128483 -4.3894386 -1.7039026 -2.4763668 5.0071554 -12.00144 3.9761593 1.4453048 0.23748375 4.163365 -0.561431 -2.1381826 9.037702 3.629358 -1.4130676 9.951601 4.3314595 5.328143 5.4336934 2.7411098 -3.99243 4.5345364 -1.2539799 -1.6312809 6.772943 -14.49833 -8.318437 -4.384362 -6.966759 -0.06353954 6.4101214 -6.225719 4.0196085 -4.631393 1.7206284 11.442136 4.4572496 -1.0986526 -2.2642477 2.745457 -1.3920375 2.1461632 0.9851373 1.9542644 0.51735175 -7.1440687 -3.4937282 2.393532 -1.6718855 -0.83772564 6.6373878 1.0626751 -7.3149614 0.8988048 2.0087345 7.8011 7.083473 -2.1459641 -7.533672 -0.037022695 4.2195616 -4.64975 -0.10182956 -5.831832 -2.9929507 1.8662746 -5.4360714 4.707399 -7.3547773 -4.3649426 -3.9915538 -0.41996828 1.5103571 5.9726057 2.7415805 -2.659516 1.6341757 9.188218 13.640034 -8.430001 2.9264796 7.3085585 -3.014803 0.018313974 -7.757923 -9.191347 -6.20803 7.33342 2.5270429 -2.55262 4.330811 -4.088116 2.1784015 -1.7004627 3.506732 5.0322466 5.1952252 -5.20111 3.5746112 -1.8212591 2.1745095 4.651977 0.9356328 1.7869145	(2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol is a member of the class of pyrimidines that is pyrimidin-5-ylmethanol in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 2-chlorophenyl group while the other is replaced by a 4-chlorophenyl group. It is a tertiary alcohol, a member of monochlorobenzenes and a member of pyrimidines.
135398605	4.3041344 16.021551 -0.11228447 0.2240046 0.1636349 -11.579199 -3.3223248 8.22762 4.0074053 2.7129052 10.123895 -7.7307324 -1.8478626 9.683944 -0.04425957 -4.0017824 -1.4723935 2.5827868 -16.488884 6.4996634 -12.565997 -9.240186 -9.121536 -3.813641 -10.74662 3.2448823 -1.7254798 5.6807036 -4.051688 -6.524244 -1.2526532 -2.754766 1.7136858 8.688843 10.906608 6.58053 1.3226429 5.086888 -3.3388562 -2.0698893 -4.6135445 0.62416506 -5.312947 -8.18539 -7.3399844 2.7843697 5.6811666 0.2500292 -2.24506 -2.2603366 13.735269 -3.4647546 5.7810726 5.6957316 7.6545987 -4.904996 2.0936267 -3.7822332 -10.359339 -5.1191635 2.6594498 -2.8794904 4.1317925 6.4293704 -0.606347 -0.3145642 5.0904145 4.076023 2.443294 -1.1072004 2.7293181 5.7708197 -12.194235 -1.9460261 -0.9773021 0.39621815 -9.687228 6.0254574 7.001892 5.6898355 -1.3223262 -9.806406 0.96027297 1.848192 -2.221019 -1.5142276 10.469968 6.3265815 9.288897 -4.3081813 -3.435947 -2.7763553 2.3775594 -2.0872781 -7.51951 8.309377 8.258428 -3.1727965 3.1654377 1.2834513 6.8806157 1.1155403 -9.53225 -4.238899 1.0609179 -5.7026463 2.3878403 0.08295506 2.830733 8.678946 -8.690428 -7.1118693 -5.818978 -1.4992137 14.447118 2.1542556 -1.4852755 -4.6507196 8.035786 4.808888 10.51748 -1.3703828 -20.895813 -0.49584877 7.3443065 -9.367342 15.263146 9.634691 0.8130573 10.727314 6.6788764 1.4896947 -12.052961 4.7065053 16.403292 -0.3319014 9.494894 -0.15937284 13.58041 8.036578 1.576165 -5.9264126 -1.7011149 10.122353 12.521484 -6.597692 0.42635626 14.611776 -8.102578 0.9720742 7.06923 5.4340343 -21.253077 -3.9862943 0.37417936 0.97933406 13.58351 9.873898 6.1859317 -6.58803 -2.4293375 3.212536 -14.012398 -3.8938956 6.5014234 -9.184177 11.4219265 3.007824 -7.233472 -0.35054427 2.3373225 5.071137 6.4560337 -8.759956 -1.1582751 -3.1490014 12.697171 6.197628 9.198877 0.060990375 -3.7845552 -0.60407305 -4.495408 -3.4334257 5.1963577 -4.6426353 1.387413 2.3966393 6.277979 -2.1428378 7.8374233 11.6448345 1.2644924 -3.2868614 -7.8857613 2.54703 4.5772123 -3.4045556 -6.179643 -2.8020742 -4.8918185 -6.454914 8.429832 9.583221 6.7043524 6.530124 -0.226325 -2.4641588 9.193851 7.084471 3.0466194 3.3289807 1.6258878 5.8856964 1.1180555 2.6849377 2.3843951 5.2384667 6.2788134 0.33497402 -1.567703 -12.6762 -3.648698 2.1707492 -10.324829 -8.837823 1.3544192 -6.3252 -1.3521459 -2.9556315 -3.1612232 8.02978 -0.21628453 -2.3268094 3.135606 -3.9143138 9.000254 -3.7388113 2.4686825 -2.906943 5.852946 -5.8406634 -2.1958551 -5.7997184 8.93761 -2.1822922 0.7619338 1.0215738 3.6675377 1.7355225 7.945929 2.1412864 4.053895 4.699363 -0.6286524 3.9304523 2.0920997 -10.395465 -0.6487526 -1.3977103 1.1929644 -3.81254 -2.8833387 0.5149403 0.24245556 -1.2638807 0.33605456 -0.0834329 5.1346984 -2.4394228 1.7498012 6.3186426 3.1192648 -4.482066 12.211341 4.660431 5.0649123 -9.145969 0.7511225 0.95945704 3.881977 -7.622067 -6.7684956 2.0004983 9.674757 -7.3968277 -1.5495825 -1.8597736 3.0299265 -4.1617203 5.145718 -1.565089 8.810089 -8.534716 1.6390435 -6.0486503 -6.2623825 3.689823 2.803209 5.3666034	7,8-dihydromonapterin 3-triphosphate(4-) is the organophosphate oxoanion that is the tetraanion of 7,8-dihydromonapterin 3-triphosphate; the major species at pH 7.3. It is a conjugate base of a 7,8-dihydromonapterin 3-triphosphate.
53355690	3.5132434 8.8028555 -1.0683732 -4.6518545 -6.347785 -15.586159 -4.340694 -0.93891907 6.042079 11.965616 4.1752954 -10.81025 -6.7683635 16.08556 4.9872055 1.2900293 12.428656 -7.6683483 -21.313051 11.268056 -12.305852 -19.421213 -14.742876 -5.3435807 -15.100066 4.824909 2.1837075 20.193966 -0.13313729 -10.120933 2.51962 -0.6211356 -2.0942373 11.480998 21.576963 0.18608448 -4.526174 9.610912 -6.9585333 3.4775102 -11.167117 3.6350245 11.662772 -0.31945482 -5.4415374 -4.8363237 2.6629086 1.545962 -2.6281796 16.690416 11.242856 -6.348631 11.256929 -0.39806473 12.104652 6.888242 -0.5793432 12.884042 -1.8143585 -0.7874384 6.9707637 -13.051339 -1.93568 17.40601 -7.7123785 -1.2893107 6.2306843 6.6529717 4.0596414 -8.070974 -4.42543 7.563038 -14.106493 0.6693611 3.1308439 -9.548587 -13.225935 15.624769 3.698935 7.55397 -11.247643 -3.9545321 -2.9424925 9.686916 6.7826934 -8.913953 7.629309 -3.7522779 16.499523 -5.025446 1.1962836 -1.2260199 -2.3210838 4.8043294 -3.660815 3.990164 3.8263147 3.2962105 -3.9318645 -4.7850056 6.9582276 -9.414445 -14.478187 -0.26245874 9.45793 6.4276643 -10.594339 -6.3955274 -3.8759937 9.725077 -12.093056 4.074201 3.0712385 0.16172342 11.141621 -10.542811 -1.5178883 2.9258528 12.246664 11.669278 7.9487886 5.088386 -7.9230914 -4.0051327 8.501179 -21.036037 18.116993 9.74223 -12.94373 8.719126 5.275736 2.2242608 -17.521852 9.583325 19.390158 4.4227123 5.0279784 1.1972477 18.284983 12.793874 -11.405752 1.484611 1.0382524 7.3957644 12.861897 -12.316758 -9.433674 12.298921 -13.251126 2.292601 -0.8125958 -0.62720543 -13.362028 7.206138 6.928099 -1.1738929 15.162493 10.754284 16.412664 -6.9879355 -16.104889 4.713263 -7.132993 -5.424634 -9.344737 -3.4679358 21.847998 7.457599 -10.780124 -3.0196075 3.5354831 11.998084 3.3539565 2.3174326 -4.8072066 -4.2342534 7.235282 14.817564 -5.4594703 -2.497655 -5.7274456 5.2799644 -12.29555 -1.0120351 7.7805543 -1.7355802 -4.4694066 -2.94219 5.359455 4.322768 10.98698 12.258547 6.499198 -4.5065284 3.2561915 3.2579274 8.16754 1.8223567 4.4121513 4.901972 2.5755146 0.7397137 9.981627 16.080229 4.4466076 3.7036738 3.4864023 -0.7647799 3.944558 9.877857 2.5555058 -2.7530847 -11.07196 -8.759626 -0.64350414 6.6261578 -0.7203047 -3.4706612 3.7236521 -2.6011858 2.818685 -4.4793615 -4.4482 6.480702 -5.623475 -11.137008 -10.47276 5.4162965 0.23099333 9.689206 0.41582978 1.8348796 5.3306856 -3.0991924 3.6951127 3.3275867 9.886403 0.077287205 -7.2592626 -12.705802 -8.618605 0.11983721 -3.5189497 0.71288484 0.69345254 0.6963715 -1.4973608 0.88051766 -5.017248 -8.262558 6.6925793 3.3070033 -6.9824176 7.444455 3.9271111 11.674716 6.978155 -11.761858 -1.5126011 5.8394704 -10.617663 -1.3325098 -4.82547 -2.1968415 -3.403385 -2.5026991 7.9541016 -0.25013804 10.901624 -2.436371 -2.3010745 -3.1591475 -3.0446725 7.708825 14.172581 3.8394578 -2.310286 -2.8159347 1.3187041 -4.066634 -12.448736 -3.1482806 1.7807331 2.4254155 5.4968624 -11.474481 -14.781192 -4.9451003 15.837588 5.8950977 7.641924 -4.444029 21.191158 -1.2666614 -4.3283854 -20.737408 -0.36368796 -5.8580217 5.729396 8.350719	Fruticoside C is a steroid saponin that is ergosta-7,24(28)-diene substituted by a hydroxy group at position 2, a methyl group at position 4, a carboxy group at position 21 and a alpha-L-quinovopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a steroid saponin, a deoxyglucose derivative, a monosaccharide derivative and a monocarboxylic acid.
86289606	-0.70304275 3.1349323 -1.0582275 -2.7963197 -0.9905793 -4.433315 -4.4937744 2.5215874 -0.5877128 1.1453104 5.369886 -5.10168 -0.019697398 7.7235513 3.2037628 -1.9847511 2.8793275 -0.52720934 -6.8861732 3.688124 -3.1310496 -2.7438214 0.30176273 -4.614441 0.85165423 -0.50957316 -0.5068012 5.2165723 -1.908871 -3.703727 -0.88177955 -1.9379686 2.8602037 3.5243952 -0.0800985 3.9678302 0.812184 2.9983194 0.3396985 1.084744 -1.5695804 3.133292 1.2415969 -4.7973547 0.668324 -1.3828979 5.215148 -3.1316042 0.36800146 2.2762258 5.29221 -1.6783162 2.3186407 4.0440927 -0.50802016 -0.68528265 -2.2467492 -4.617317 -3.518951 -0.18163204 -1.1973817 0.40054023 -2.6099563 0.61835635 -1.7186909 0.6578734 0.0022370145 1.2182237 -0.51352245 1.9120315 1.2027943 1.4851803 -1.8758672 -0.8777438 -2.688194 -1.4718382 -4.534162 4.148628 5.0157404 5.8592033 0.770346 -3.8779302 0.39058626 -0.042495348 -0.4723748 -0.5838099 -1.3206084 -1.0844009 4.5020256 -1.2055682 -2.2831266 -3.0643644 -0.2802027 1.3343364 0.898299 1.4097795 1.7818072 0.49357045 -4.1837997 -0.14078768 -1.7337431 -4.71968 -4.180031 -1.4608431 1.9950852 0.33582833 0.4488274 -6.4309254 1.6673979 1.0199237 -1.7482646 -2.452596 -3.7900724 -1.2813054 5.4858007 -2.0006278 3.3591404 0.17333564 1.4081903 3.5302386 2.9640152 -1.5712135 -3.4380484 -1.3191093 5.568772 -5.500812 4.3600326 3.308828 -0.54550916 0.8253211 3.98805 1.1290677 -6.448767 1.1240717 5.2992587 3.4558804 -0.9773186 -2.9397137 2.0674083 5.353984 -2.3014097 -1.3991601 -3.0077167 2.290849 7.1104655 -5.215452 -0.659642 0.879026 -2.866952 1.5693156 5.1620297 -2.401987 -9.436914 0.8239122 -0.34354678 0.7891338 3.4302444 -0.298252 0.45153612 -5.644359 -2.4063191 -0.3198988 -2.8045902 -1.8746457 4.912628 -4.1477833 5.9734726 3.8479629 -3.8206193 -1.4984215 0.051547095 -0.33106858 4.615796 -0.7879748 2.487839 -2.664249 2.9750786 2.2728596 -1.848423 -0.38559628 5.783603 0.34666556 -3.8980043 -1.2997166 1.8130224 -1.8177748 -6.2630405 2.8837755 -1.3003566 1.1618925 4.764021 -1.3415011 -0.19129339 -1.1685078 -4.6845126 -1.9641359 1.6764035 -1.254343 -1.4919956 -1.6394368 -0.25148416 -5.012437 0.8443162 2.538613 -0.61858374 1.0816503 0.380278 -1.3140278 4.961519 2.8263125 -2.3630605 4.312046 0.4878322 1.2848554 4.29983 0.42811522 -2.8695164 2.3645415 -0.044249415 -1.9227401 2.0965497 -5.120011 -5.3272595 -2.1002958 -5.6284766 -0.73944587 5.7203207 -1.4306908 -0.13487941 -3.7087047 2.2001703 7.9670672 0.30109707 -2.6743555 -1.8349836 0.03700415 -1.0898508 -0.6477175 1.1315284 -0.16428424 1.7127496 -3.4555595 -2.0771344 0.016680248 -0.6795152 -2.6523573 3.528189 1.6078528 -3.4436913 0.9187627 1.3238969 3.6604333 3.7057738 -1.0537499 -3.2557619 0.2111583 1.9776144 -2.625883 2.0702257 -5.695549 -0.14089914 -2.1549478 -4.337535 3.008674 -5.491278 0.03886059 -2.4668767 0.5748267 0.061577864 2.8031135 2.4497812 -1.7777395 2.2271821 7.275037 6.8850145 -4.2653713 3.8021367 3.8222415 0.2712978 -1.102356 -5.6547046 -5.5614314 -4.5708957 4.290994 3.2160196 -2.7972949 3.8115695 -0.267663 3.1191237 -0.47711313 2.5555456 1.5840048 5.1899858 -3.2795346 1.2851943 -3.4669268 -0.050612383 0.2534114 0.28716505 4.1232357	3-methoxy-5-methyl-1-naphthoate is a naphthoate that is the conjugate base of 3-methoxy-5-methyl-1-naphthoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-methoxy-5-methyl-1-naphthoic acid.
53859791	-2.1518977 2.901492 -0.7964433 -4.046687 0.061891098 -5.180717 -1.9066075 2.9080536 -0.025829129 0.66776085 3.0640948 -4.9595222 -0.036789108 2.95747 0.565392 -2.3285048 0.8838112 -0.76267684 -6.0954785 3.8515992 -4.2152357 -2.530044 -4.711229 -3.0422795 -1.7640662 0.012839481 1.2099684 2.715181 -1.1293663 -5.2800546 1.3471818 -1.0890815 1.6004319 2.2739863 1.9793566 2.187529 1.7369201 2.5087981 1.3478082 1.963467 -0.95619714 1.0098851 -0.8304478 -0.71548575 -4.7924914 0.030909933 1.5016606 0.67893034 0.19441572 2.7776163 3.4492831 -0.08458103 1.4544883 3.6232643 3.2471673 -1.1705285 0.7770103 -0.74554104 -1.9939749 -1.9796371 0.15811196 -2.0382705 3.540266 2.0267665 -4.3578863 2.6014347 1.6971687 0.33812943 0.6371355 1.9604948 0.19544643 1.2592759 -4.5819373 -0.5951074 -2.5890496 0.16419943 -4.1889887 0.54526055 2.205397 3.7186291 -3.020123 -2.008782 0.1585464 4.0109105 1.3424802 -1.5186276 2.2157333 1.6620444 3.4624417 -1.6600666 -1.7997371 -0.73343706 1.0191827 1.9280956 -1.1289959 1.3094488 0.91065216 -0.117757834 -2.825643 -0.119887844 0.5324391 -0.113575034 -3.6967175 -1.7265848 0.7635452 -1.8172486 -0.3165902 -0.9095355 -0.84950405 4.7609773 -2.0340767 -2.3620188 -3.549732 -0.5945441 1.9973587 -2.37545 2.5736685 3.7619767 2.918672 3.9351008 1.8987381 -0.41910392 -2.7220643 0.47499985 3.7316272 -3.854831 7.3949604 5.210088 0.044070497 2.4012148 4.3612823 2.0374312 -6.317347 5.48229 5.5558777 0.5157367 -0.5479251 -1.4071498 8.64333 3.18395 -0.0024486035 -0.9243224 1.1817822 3.8322928 6.6872783 -7.1356535 -1.484165 4.31701 -5.1433587 0.22310078 2.8826804 -1.1940931 -6.7085633 1.6923659 -0.72831166 -0.8895926 4.3347154 3.0650258 5.203839 -2.6354413 -4.9466414 -0.24271859 -5.186757 -3.2272334 1.0927334 -5.0939193 7.9892025 3.102715 -3.0565472 0.14623225 0.03471984 1.0808638 4.65095 0.12520398 0.5704525 -2.8428848 6.0275936 4.6877337 -3.588385 -3.770072 3.8322794 -1.2824279 -1.5800025 0.91778076 4.5204782 0.20765832 -3.343567 2.1970193 0.28527117 1.2065759 6.486249 1.1759307 0.4957096 -2.9822536 -0.9162789 0.022757053 -0.70830226 0.018603165 1.2014414 -0.30709055 -0.3642729 -2.7938812 0.36207122 2.1491868 -1.0861549 0.7060324 3.6680195 -0.80021477 3.5195358 2.5072727 1.5501091 1.3559365 1.1762896 2.4857907 1.7094203 3.6785028 -3.0038078 1.190196 0.8002328 -0.43173677 0.6464452 -2.1825116 -4.3955755 0.79080915 -5.1167736 0.5797454 -0.04414861 0.5899273 -1.876558 0.5803211 -0.51552904 2.6992912 -3.1178985 -1.879615 1.0425225 1.1845752 1.132878 0.40940124 -1.4443299 0.82405937 1.9558786 -1.2337093 -2.353054 -1.0661787 1.5067031 -2.4054613 0.7040293 -0.7380435 -3.984557 0.026442036 4.0414505 4.036246 2.0050607 1.0437659 -2.7616353 0.3121035 3.096695 -3.499386 0.6490824 -2.2334077 -0.011193231 -2.9473224 -2.2097843 0.6400755 -1.7733326 0.13465638 0.7953433 2.1122758 2.1729538 -0.85733 -0.110937804 -0.09680668 2.237213 4.2006245 6.057579 -2.7564008 0.38474894 0.41572255 -2.6460156 -0.32963136 -3.243737 0.13601062 -0.43316174 2.831343 3.5034568 -2.4108543 0.70877343 -0.08426428 1.8710229 -0.920074 5.4462237 -1.7664039 4.292481 -4.11549 -1.4072993 -4.525219 -0.5460373 0.9934583 2.070644 1.0343145	N-acetyl-1-methyl-L-histidine is an N-acetyl-L-amino acid that is N-acetyl-L-histidine in which the hydrogen attached to position 1 on the imidazole ring has been replaced by a methyl group. It has a role as a human blood serum metabolite. It is a L-histidine derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-1-methyl-L-histidinate.
13609260	-0.33906853 1.0301625 0.08085147 -1.8575419 -1.4679816 -1.6245178 -1.143925 -0.29103714 -0.8353493 0.5906601 2.968848 -2.310819 1.1104475 0.8457167 -0.5503422 -1.0209113 -0.44402313 -0.96417606 -3.3373823 1.1748464 -1.7086265 -1.2357293 -0.75534564 -2.228002 -1.8690307 -0.79467064 0.32045597 3.509097 -0.93388796 -2.1122055 0.50619125 -1.4532735 -1.0256425 2.011515 2.3120356 1.470556 0.07111508 1.2575982 0.047729313 0.60890937 0.057539657 0.8708519 -1.0667168 -2.0214415 -2.0286071 -0.72282076 0.69491756 -0.13441451 0.1760572 2.2984107 2.496266 -0.38867655 0.46680394 1.3063648 1.5164756 -0.8826954 0.90315497 -0.86723286 -0.7062785 -1.0458102 -1.1561093 -2.0815148 1.5804402 4.0935206 -1.10812 1.6582376 1.5942857 -0.54673254 1.2216957 0.5551766 -0.49467972 1.4755213 -2.8165014 0.30121756 -1.3299267 0.4203263 -2.6031795 1.3422899 0.55413795 1.584584 -1.483002 0.31131777 -0.7296021 1.3102499 0.14498374 -1.1983699 0.6557727 0.5397445 3.69729 -0.27494943 -1.2552358 -0.13273028 0.29399025 1.6842561 -0.35727876 1.6958448 1.6934079 0.4664079 0.657508 -0.3411174 1.1203943 -0.22429512 -0.85213 -0.9057958 -1.7468134 -0.040656492 -0.37794036 -0.80969954 -1.195496 2.0945315 -1.1900882 -2.0436206 -3.170712 -0.24631402 -0.09318055 -0.1988292 0.24520476 2.0046353 0.61337394 1.75578 1.346372 0.27884766 -0.49402636 -0.12163146 0.73764783 -3.1329856 3.7968261 2.6836975 0.57781327 1.3105575 3.0060947 -0.08476646 -3.6710613 3.0962303 1.7460262 0.25134736 -0.5054252 0.98906875 4.50778 1.3684638 -1.6105917 0.24502198 -1.6552132 0.53632915 2.5968933 -5.030928 -0.6778442 1.61741 -1.5111991 0.70604426 -0.7476056 0.11670434 -3.1296878 1.4861202 1.4714121 -0.59277445 1.2194278 1.9476128 2.9565237 -1.6308757 -2.8683503 0.27200526 -1.367918 -2.5322888 -0.187002 -0.8953147 3.1354952 2.2559736 -2.9700575 0.80854815 1.2594908 3.1244373 0.30146417 1.3024068 -1.3253385 -1.8264546 3.8657963 2.9566753 -2.1184587 -3.2403622 0.6532878 0.3493364 -1.8491657 0.9582183 1.5040207 0.7951014 -1.4739263 1.4554324 0.048086952 0.58711314 1.3108273 2.692058 0.77208024 -1.5528686 1.187557 -0.960293 1.1096648 0.555264 0.29109317 0.3879738 -1.0881938 0.33585155 0.49471766 2.1272626 -0.09963299 0.3830204 0.8651752 0.36423206 0.80742353 1.2658632 -0.61901957 -1.6176715 -0.33074322 -0.60706794 -0.06047234 1.4293315 -1.1473216 0.60117424 1.7542956 0.8051057 -0.4494553 0.8438289 -1.8679804 0.90693223 -3.32022 1.4305584 -0.65821755 1.0684413 -1.1192633 1.2679579 1.4159603 1.8556573 -1.4566845 -1.7592399 1.42591 0.5423995 1.1560938 -0.5079849 -1.4416729 -0.2671023 0.015112188 1.9294407 1.7381604 -0.6131067 0.46846277 -0.41638747 0.35457343 -0.33067468 -1.534289 -0.051515378 0.67443097 0.054037847 0.64003646 -0.52217084 -0.39555413 -0.5279713 0.020275809 -0.26665846 0.5515863 0.7112231 0.35476908 0.04672876 -1.2162986 -0.51127553 1.2054795 1.1955879 0.5205576 0.5679067 1.3492348 -0.71369684 0.38616785 -2.1514127 1.0541369 1.0680366 2.7349696 0.19193411 0.1252947 -0.0719094 0.93123996 -0.06638391 -1.8748287 0.25436103 -1.0979396 1.3881946 1.9293154 0.5659863 0.2739693 -0.74668396 0.77075624 0.43285128 2.7073572 0.8885105 1.8821856 -2.6582134 0.093458354 -2.935851 -1.199718 0.49436384 0.16456984 0.93359774	3-ethoxy-2-butanone is a methyl ketone that is butan-2-one substituted by an ethoxy group at position 3. It has a role as a metabolite. It is a methyl ketone and an ether.
23650514	-0.8475722 3.6509724 0.20253527 -7.8501196 -2.2139668 -8.093899 0.057840705 2.2156997 -2.7611365 -0.27302885 3.7427285 -7.2895675 -0.4157905 -1.4980607 -2.3992348 -2.8576715 -1.8484 -2.512817 -7.796399 3.9840171 -7.1932254 -4.8764334 -2.532355 -5.2898912 -3.3624513 0.24265002 3.6365786 3.3161223 -2.9237394 -5.7984185 2.0274458 -3.9987962 -1.1064692 5.698158 4.4303374 4.4561048 -1.1393473 3.3599336 -0.8741581 6.6996937 -1.4116471 -0.43739957 -2.5411642 -1.7428713 -8.308909 -0.8733839 0.51061624 2.7863047 -1.5884241 6.4898615 5.2019567 2.098913 0.10713105 3.2119217 3.9408772 -0.28300947 4.3166003 1.9235935 -1.0502791 -3.33964 -1.0358254 -4.981284 7.4111266 5.9289613 -5.9451303 4.025427 5.9707184 3.9024992 -0.5413354 0.6122477 -0.18975341 6.102889 -7.1026535 -1.1476336 -4.2154865 -0.74214834 -4.5837975 0.23386429 1.2775704 6.772809 -7.084934 -2.2125564 -2.822168 5.3158607 4.892007 -4.2532825 -0.024283737 4.125903 6.407608 0.08459093 -1.9939706 -0.44463235 -1.9607514 3.8555224 -0.60644066 3.4700732 0.6758516 1.1347225 -4.2800045 2.4110172 2.8208256 1.1370174 -2.9783907 -3.116806 -0.11381308 -3.642923 -3.675748 1.452968 -1.8927608 3.5367236 -4.634965 -5.396265 -5.4767613 0.8319089 0.96743953 -1.6459669 1.5446506 5.3205366 1.7757773 5.1747804 2.08305 0.45593598 -4.3714647 0.026137143 2.4614446 -6.077482 8.831751 8.745145 -1.1613846 0.9961192 9.139768 0.7762443 -6.303069 6.0662403 5.351817 -1.7867179 -2.649696 -0.078439474 11.100469 -0.22543116 -2.3582892 -2.3473096 0.4555927 4.349998 8.0888605 -9.838329 -2.4529824 4.7339635 -5.238169 -0.42696795 1.2374878 -1.4802012 -5.530815 4.077336 -0.0073257773 -0.86157817 4.6560802 3.667652 5.579738 -3.3453858 -6.5320406 -0.06720554 -2.6612682 -5.834581 1.1400888 -5.2310877 10.119093 2.8368979 -3.50843 0.0009640381 -2.3206558 5.935572 2.0378828 1.178354 -2.023536 -3.4154282 10.3558855 9.0104265 -9.5111685 -11.312481 4.3427525 -1.9066863 -4.2662454 3.5036473 5.105668 2.7849658 -1.8633751 1.7732337 3.5528843 5.724544 5.9677415 6.1123295 2.3695326 -4.704712 -0.86544764 0.030722156 3.219275 2.8245952 1.626895 -1.0919706 -3.2585125 -2.3206544 1.7753392 5.139077 -0.7869135 -1.5911244 4.672744 1.890992 4.0967746 3.223505 2.144028 -1.231548 -0.8824702 -0.6788189 0.57505304 3.6423821 -5.0935335 0.4403546 3.846896 0.4433059 -0.67553544 2.3201716 -3.617822 3.5255926 -8.208772 0.5881907 -3.2861524 3.408586 -6.0698004 5.0835986 1.4207919 3.4510531 -6.638966 -2.9198427 3.624034 1.223725 3.603415 -0.06879474 -2.3844473 -0.21493453 1.530546 2.1341581 0.99597317 -1.3125222 3.304212 -2.3044934 -2.1261308 -1.1431301 -4.135887 1.4033673 6.164451 3.2325084 -1.0228251 3.1008072 -2.505522 -0.819604 5.5264177 -2.2556386 2.3126245 1.6782775 1.0127834 -4.546416 -1.3116323 0.52740264 2.1025276 1.6185913 3.8582957 3.4453545 5.1929936 -3.2860153 -0.73788106 -1.3943088 0.8088807 3.1569898 6.731514 -0.8794665 0.07181923 1.2808151 -2.0381448 -1.4024909 -5.728825 1.3342526 -0.39112622 3.6941595 6.96733 -0.5888358 -0.11427861 1.758066 3.6622102 -0.9706751 9.030555 -1.6181511 5.706521 -5.5943336 -2.9582167 -7.2578545 -0.9923672 0.25472254 3.530709 2.6200507	Leu-Ala-Ser is a tripeptide composed of L-leucine, L-alanine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-serine.
9816788	3.5574107 4.015551 -0.42692944 -1.5059222 -4.3066115 -2.0245018 -4.25018 -1.4607964 2.9118273 5.117661 5.351529 -2.969498 -1.2750556 8.306861 2.122356 -1.2459816 8.901379 -1.1983747 -8.511584 3.6888785 -1.1080492 -9.956669 -7.112133 2.0797079 -5.396414 1.9623399 -1.2436054 8.335995 0.3457791 -5.593848 2.2649784 -1.0013517 -0.7611377 4.263288 7.740255 -0.7638998 -0.73889947 4.874002 -3.039514 -1.280131 -4.4469995 3.4039776 9.325465 -3.644759 -0.1903201 -2.6795235 -0.16697612 -0.9951137 -2.179216 2.6337278 4.204856 -5.1216745 3.3157322 -0.017693788 1.7837528 8.164713 -3.1814845 6.0712028 -1.2010336 0.2476195 5.8530393 -5.4722643 -2.535671 11.247394 -2.3804967 -2.4302914 2.68815 4.7696934 0.51587176 -3.3673162 -4.381983 -0.47419012 -5.2915707 -1.5721681 4.502402 -0.752776 -0.40228012 8.713621 3.2382998 4.9536753 -2.072419 -0.27126527 1.4800478 6.590868 0.43021172 -4.5280857 3.4004695 -3.650962 8.815576 -3.3419073 3.1938047 -0.42605144 -3.6190164 0.06347302 -2.4006817 4.5917573 0.11926692 3.9283423 -4.125385 -1.6294398 2.2252274 -7.786455 -4.8288417 0.8757573 6.8502026 3.6189606 -1.5491227 -5.7290063 -2.612869 4.693959 -3.6136417 3.8998902 2.3576386 -2.4858587 8.557404 -3.4604807 -0.99865043 -1.5867798 4.3061275 5.8966203 0.89564586 2.7219396 -3.711755 -0.76103914 6.4211946 -9.388623 6.3467526 2.3628478 -2.0631905 6.312803 -0.7291211 2.7023888 -7.5419936 3.180747 9.421891 3.2688632 2.4894733 1.3618144 7.2900586 5.9493995 -1.8254117 -0.5873116 -0.13091275 1.4562423 1.1545396 -5.290586 -5.6525197 3.4721785 -3.910225 -2.454759 -3.373541 -0.57360315 -5.4077578 2.8394558 2.819306 -0.3001182 3.3482819 3.2518668 4.3271017 -3.428766 -2.4441187 0.8694165 -3.6938388 -2.7088125 -5.2361684 1.0162632 9.460786 2.6176445 -5.6681943 -2.5760982 1.7733798 4.805611 0.75547093 -0.72400945 -3.4813933 -1.5730171 0.33972844 4.34938 -1.2001281 1.6981148 -4.3120646 2.0025885 -6.918288 0.07589659 3.03541 0.5573385 -5.3046327 2.982165 1.2963129 0.30342555 5.062157 1.6351862 0.54060876 -2.7190154 4.552951 -0.40280026 5.521873 -1.650759 2.3391848 2.0669808 2.2750447 1.9424583 1.8236698 6.388727 2.8446805 1.5548947 5.294611 -1.1971018 2.679697 4.0049095 1.8143237 -0.65270007 -3.596139 -5.8986287 1.5251462 0.93443394 0.5371083 -0.2871828 0.9420621 1.9330732 2.839535 -5.1980224 -2.2667727 0.6795753 -1.6173499 -5.8831363 -1.4764206 0.77241296 2.1542642 3.1363535 0.9362128 1.2958715 3.925214 -1.2579573 1.1159995 0.8189738 1.0160366 1.2153273 -4.654799 -7.408496 -2.203075 -0.8316816 -6.367468 2.1655934 -2.9108894 -3.419733 -1.1379174 1.7273856 -3.8811107 -5.098821 1.1407849 1.2406716 -1.3917009 2.6028237 0.7410009 4.7568107 2.119928 -2.056492 1.2877903 0.5837219 -6.6384835 0.882727 -2.825175 1.0012406 -2.7973943 -4.742068 1.0697223 -1.2513973 2.6316295 -1.4183265 1.2495495 -1.6419885 -3.2919247 6.245493 5.85759 -1.0401738 -0.25400195 4.7929 -2.7953022 -1.6284925 -7.8274236 -2.7808053 -1.1860951 4.0057096 0.9094754 -4.845873 -8.6202135 0.6372473 6.2855887 4.1415157 3.320278 -3.1117105 11.82488 2.062003 -3.977849 -10.039821 2.1847246 -2.389007 1.8780171 4.864195	Curvularol is an organic heterotricyclic compound that is isolated from the fermentation broth of Curvularia sp. RK97-F166. It has a role as a fungal metabolite. It is a cyclic hemiketal, a bridged compound, an organic heterotricyclic compound and a spiro-epoxide.
16722150	0.4138843 13.527241 -5.9608035 -9.7423725 5.956185 -7.678553 -16.800413 10.578509 -8.395897 5.784232 10.005069 -11.877456 0.3031175 14.079953 3.7617369 -4.1877317 6.359811 2.9499807 -12.75021 7.2146626 -10.06531 -0.038089193 -7.195148 -13.787997 0.787534 -0.10580766 -0.6153113 14.2953415 -7.4639597 -8.157432 0.7213896 0.8562345 4.54728 7.678869 -0.48095608 7.0060544 6.360234 6.0254436 -0.14931846 -1.5486847 -5.6295214 1.5591834 5.245321 -3.7329695 -6.268799 -3.6858187 13.523211 -8.923208 -1.555257 5.1188664 9.508664 1.2002251 6.803916 4.2664313 -4.5674706 -2.1215754 -3.050174 -6.6039104 -9.310401 -1.6129092 2.330228 -1.9632549 0.5256914 4.1901712 -3.8992999 3.9295545 -2.6913059 -0.5267132 -1.8797909 5.7297144 0.47980568 2.4003892 -6.5797586 -0.08488663 -5.4842553 2.3994324 -5.046797 11.132376 12.544077 13.690218 -1.0280734 -7.4445763 4.3126483 3.7617064 -1.4839016 -4.4120703 3.138827 -1.4786987 15.484116 -6.8743553 -6.963714 -9.706864 -3.9959238 1.6127828 -1.6377392 3.4926534 -4.11969 -0.15152656 -10.5067 4.5776825 -5.0864596 -7.394053 -10.413092 -5.41345 5.2427573 1.2694154 0.45993468 -8.272285 0.83352333 7.4366045 -7.6043367 -6.3427486 -8.571337 -5.0982122 14.210434 -9.775809 6.00256 5.3628306 3.96272 11.981041 3.2016275 -3.9572744 -10.9702015 0.31030777 14.888429 -11.511917 15.386304 11.751526 2.4004047 5.2190647 10.573297 0.9430105 -16.256592 8.207227 12.426824 4.12314 -4.5723166 -8.1725445 6.886302 9.980734 -3.087768 -2.11114 2.2053998 8.26797 13.421308 -12.496076 -6.975771 8.884384 -16.133514 3.7855704 16.103214 -6.8051248 -14.972845 1.5978639 -4.5921383 -2.3292978 5.3667216 2.8016694 4.912632 -11.938987 -2.5424368 -3.6475122 -15.251764 -5.725956 6.973067 -9.782034 18.649603 6.0805893 -2.9795835 -5.199925 -2.9811232 -7.1064777 13.132124 -4.390688 5.6859875 -6.657662 5.35143 1.0724012 -11.058526 -1.0604593 13.69606 -1.0125641 -5.1679473 -0.9969873 10.149598 2.0660338 -7.5535855 6.148572 -4.33502 2.2197914 19.33785 -5.416732 -1.0859308 -4.314318 -10.131592 -3.7609537 -1.3685358 -1.3262719 1.7348336 -2.435766 4.361708 -16.650047 1.8203112 4.23993 0.37897694 8.250063 1.7460426 -2.1277394 11.536549 7.522635 -0.7797382 11.834633 6.2071376 6.7593694 9.038175 3.5214844 -3.4938133 1.4295936 -5.0264845 -2.1208477 7.9790382 -18.154875 -14.821139 -7.1885257 -12.694189 1.1186043 10.8145685 -8.719828 2.6939983 -4.3096867 -4.514677 11.33356 2.9934049 -6.8441434 -1.9211705 5.446573 -1.4486556 2.1136029 5.195594 0.28747806 2.7605915 -11.60905 -9.914202 -0.6871405 -1.8681656 -5.118308 9.038807 2.5874424 -9.324745 4.8533115 9.0850525 10.092903 12.855266 -1.9172616 -10.585277 2.0790334 8.973599 -9.385706 0.51690745 -14.029012 -1.7250937 -3.474193 -9.942862 9.033769 -10.190063 -1.4935089 -5.3925853 1.4754132 3.417996 8.654166 0.40214577 0.5788541 3.405732 12.2421875 20.730326 -12.05807 2.5450222 5.1133223 -3.9232752 1.4777738 -13.161 -12.691757 -6.2599735 9.966281 8.202096 -6.0228324 6.868259 -2.5830204 5.4340024 -5.5740347 4.5324464 -0.05799225 12.630035 -6.924565 3.0161324 -10.135002 2.8554482 3.146614 -1.8432751 6.219923	Linkable imatinib analogue is an analogue of imatinib where the piperidine N-methyl group is replaced by 2-aminoethyl. It is a N-alkylpiperazine, a member of pyrimidines and a member of pyridines. It derives from an imatinib.
70678951	0.532237 8.379049 -5.044781 -5.6345143 2.1034858 -4.2484245 -12.445053 3.3758159 -3.2837029 4.1120763 10.938915 -8.505741 5.019718 10.302498 4.2049837 -4.7942247 6.215265 1.8012731 -15.782086 6.0592365 -2.596087 -1.5699146 -1.5572903 -7.8323283 -2.3339324 -0.10420942 0.8096695 9.901757 -3.4063265 -9.278718 2.1143029 0.7193458 3.8926873 7.8266344 4.559656 5.9132338 4.860823 4.40278 3.4610617 -3.7378764 -0.8951728 2.4558415 0.9534218 -7.5681515 -2.7895565 -3.471768 10.942825 -6.0378604 -1.0687915 3.218977 10.14361 1.5198611 4.4972477 6.6698985 -3.1324475 -2.0061927 -2.3017533 -3.580253 -4.5473065 -2.504181 -0.092537746 0.54315495 -0.12183508 2.4900734 -2.9886458 2.6197639 0.25589162 1.4171706 -2.558586 3.0278494 3.2947454 2.7953002 -6.437838 -1.6661776 -8.413448 3.200776 -7.1179776 5.2455425 11.521685 11.821666 2.6073618 -3.3566737 1.5832638 6.923324 -5.2294755 -1.8547817 -0.42685804 -3.2823644 9.830194 -3.6609645 -5.8776236 -10.34021 -1.7750136 1.6414744 3.2099156 2.0631557 3.6005907 -0.51436275 -7.9106984 4.69171 0.020559415 -6.2328777 -6.1783953 -0.38755745 1.5948381 1.7962675 2.0259366 -5.50866 1.4538164 5.3399105 -6.475797 -2.3561778 -4.6852326 -7.7072268 7.4526367 -4.752968 4.776214 5.915707 0.9972695 9.580613 5.890927 -7.043764 -3.7647216 -2.7147632 12.590107 -7.8963656 12.071011 4.6740117 -1.4521922 4.6087666 6.008957 -1.2168663 -10.38198 1.7367676 9.156954 1.7517319 -2.9284568 -7.9349713 4.623865 9.925602 -1.0209595 -1.3675869 2.3811772 3.435272 9.762335 -10.86678 -8.487442 5.885502 -11.81005 -0.13795334 8.98909 -5.6119776 -12.506717 3.9792886 -0.14348496 -2.1677964 0.9707967 2.3534458 -0.7587882 -7.4057517 0.93959445 -1.9220757 -6.9227405 -0.7667107 8.448812 -5.5810127 10.167785 7.345051 -1.132377 -5.0092635 -3.2008505 -2.7107742 10.213116 -5.7618175 5.1433477 -5.636622 6.184272 -1.9015831 -6.5763597 0.47588554 8.209923 0.016951367 -0.87420833 -2.750994 4.6941886 1.6177216 -9.482089 3.1297033 -2.1160629 -0.2864292 13.591538 -2.7841678 -4.1918917 -3.6274133 -3.8174684 -3.1458414 -0.3874125 -2.4585168 4.583286 -2.9409475 5.95756 -9.78998 2.5401127 1.4165142 -1.153374 2.4589102 -2.0132222 -4.6512585 10.275767 1.5878443 -3.7063417 14.708167 5.3663898 5.4193816 8.05238 4.739876 -2.3453789 8.333341 -0.6683589 -1.5575334 5.45523 -12.161837 -11.26018 -4.5538516 -6.712331 3.8413625 8.928251 -7.67892 4.27257 -1.947069 -1.4439025 15.512996 1.4371539 -5.1476827 -4.4008555 1.3290348 -3.6515174 1.9720112 2.4934258 -0.695887 4.312248 -10.199948 -3.2843287 -1.0814033 -1.5870061 -0.57880485 6.2738614 -0.45505053 -7.1549215 5.0887322 0.38563156 8.001099 12.567238 -0.15206459 -6.546118 -0.25301766 6.2590637 -5.9072905 2.3592706 -10.104627 -2.4442594 -1.8676045 -8.132488 3.7496648 -8.543955 0.17518374 1.846809 3.4209344 1.5332193 3.2764895 3.3414018 -1.610733 3.0496764 12.9842005 13.600842 -8.724372 6.5231977 12.1094265 2.467311 -0.0026022121 -10.753291 -10.093322 -7.9005003 9.2093935 5.6269665 -2.2467937 2.5708344 -2.297112 4.5974426 -1.3638982 3.1473346 2.7361162 8.608003 -4.414515 1.3946046 -7.638264 -0.0031775832 6.2888894 1.0951843 4.050382	Rilpivirine(1+) is an organic cation resulting from the addition of a proton to rilpivirine. It is a conjugate acid of a rilpivirine.
136273287	4.296826 14.988538 -4.57397 0.50381595 1.709714 -17.638184 -4.634711 12.689578 11.273753 7.9785547 7.1198955 -14.531575 -2.7333205 20.278336 3.9394588 -2.339484 7.6316833 -1.0447848 -31.924297 12.051374 -10.780391 -10.949456 -15.38475 -7.5249233 -12.655313 -0.21384636 -5.267574 14.001672 0.96582466 -9.5431 1.2138438 2.5682185 6.6273246 11.7848 17.920847 1.1746489 -0.3596456 8.827734 1.7724669 -9.561954 -5.2942076 4.4024014 -3.4348793 -5.520982 -9.699965 -0.033054337 5.7790165 0.94947577 1.6696378 6.652618 11.959962 -8.056513 7.5361743 10.705309 8.170135 -4.691146 -4.2439017 -4.857685 -10.213429 -6.8928123 2.6206527 -1.9775525 4.4938593 9.4421625 -7.0608826 -1.6646595 1.7726943 5.1472945 1.2300712 2.5406938 2.1435692 2.1990438 -14.566548 3.5345533 -1.5357912 0.5447702 -12.433274 13.50535 10.809799 6.1246142 -5.5767217 -11.907089 2.567874 7.1365356 -4.255695 -3.3651645 11.672875 4.482328 12.156513 -11.217607 -3.0639546 -4.2553697 2.5063062 -1.7124933 -6.8144474 2.6731918 8.0883045 -5.9321547 2.2674809 -1.9417927 4.160217 -1.1829469 -16.843042 -2.6199057 9.337338 0.6834054 6.7827206 -1.3023722 1.1567763 13.074075 -11.668974 -1.1962299 -2.7120464 -3.910261 19.118002 -5.606793 -0.5542416 -0.19689848 16.920488 9.899636 12.795302 -3.3079813 -25.483131 -3.4430091 12.500397 -15.139791 23.452663 8.316237 -6.1985226 14.81932 6.419813 0.52130544 -20.908466 14.395034 27.499067 3.8933973 12.12868 -0.69776195 14.898682 17.29019 0.2345191 -4.781248 2.1184204 11.215124 21.849201 -2.6689248 -8.6082945 23.619488 -17.830368 2.0153515 13.618741 1.4594026 -27.619965 -2.203321 -4.856695 4.8260646 20.21089 12.303925 10.025421 -8.591629 -7.6423187 -4.9914913 -23.586308 -3.1842492 3.0304987 -13.034554 28.546072 9.468263 -7.9541163 -3.853167 6.2870293 -0.5431624 15.4715805 -10.178513 5.1694107 -3.2438583 13.279693 3.7519312 6.7007256 9.697465 -3.2982972 -0.24540558 -1.0924158 -5.369372 12.895676 -4.825468 -1.2338138 -3.5396304 3.09746 -6.363391 15.53509 2.0812879 -0.6264528 -0.89040875 -7.925494 9.333211 -1.5007204 -8.251653 -2.766726 0.6129376 1.9505633 -9.901988 10.560996 10.41652 9.015157 3.9843264 0.5682554 -10.710571 7.554101 8.536992 1.4465272 9.825448 -1.7084382 11.5433235 3.0919302 9.69538 4.1156607 7.766085 0.41388142 -5.3596044 -0.28283012 -23.9571 -5.2672653 5.267664 -12.46643 -11.92229 -3.3830218 -11.751066 7.636739 -8.171303 2.0331333 7.662442 2.79491 2.6920772 -4.0130763 1.869848 12.373202 -0.16446121 -0.09091404 -4.384662 4.0575404 -14.556495 -7.264508 1.234878 5.040861 -2.4832497 5.099535 -4.7014647 -1.6201661 -0.6872276 8.20143 6.958023 7.376676 4.0520773 0.75624377 11.628943 0.14947769 -22.603497 -2.9805572 -3.9060197 -5.814192 -3.2004166 -6.4506845 4.387355 -3.3071475 -4.3330507 2.140353 2.306485 3.4067326 2.634587 3.8721797 5.7609386 7.1416483 0.26214212 21.688051 2.5987523 7.8726315 -8.553141 -1.8425978 -0.58168066 1.9338564 -12.802857 -6.7045383 1.0098478 5.1887693 -15.133869 -3.4903636 -7.39161 4.6508365 -5.282692 0.5240282 -7.6684566 19.732616 -8.005798 3.0660167 -12.814714 -2.0098364 4.069034 1.5290685 3.158328	Brominated poly[d(GC)] is a single-stranded DNA polynucleotide consisting of a repeating unit of brominated deoxyguanosine and deoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages. The sites of bromination are at C-8 of guanine and C-5 of cytosine, although not all these sites are brominated, with bromination at the guanine C-8 predominating.
91858169	-2.7676702 8.924293 4.727679 -0.06839885 0.64536613 -23.819376 2.5308506 -1.4898473 14.825555 4.5777783 -1.8035537 -6.357728 -12.653318 10.897878 6.424601 -2.2629583 6.9520397 -9.80268 -29.570133 13.230947 -6.8743896 -17.561594 -12.414343 -5.145935 -11.34792 3.3906262 1.5410641 6.778403 2.550514 -6.3316274 2.7327182 -1.3801711 3.5005887 10.194463 21.3857 -0.9815632 -6.129726 11.336694 1.9226024 -0.31551495 -14.118531 3.627897 -2.7851322 1.1824307 -3.0199032 0.20628217 -1.2615416 7.8014956 -0.6056697 24.869051 7.6343055 -3.5730538 11.660811 -0.28267968 17.729773 1.2511684 -5.379547 11.200256 -4.457633 -1.651506 4.5003457 -8.810677 0.4209411 6.6667852 -6.5020485 -1.0264596 4.14416 6.0510435 -1.9318471 -10.13004 0.65907276 5.353305 -10.621625 5.729119 1.164296 -8.070497 -18.998226 13.876263 -1.4168141 2.7526484 -9.8471775 -8.098571 -5.662954 3.1431713 5.5753736 -1.7790229 11.0537 2.2501838 8.143002 -4.467466 -1.2498723 -1.3259256 -1.0202208 2.2167056 -1.3435915 -6.0092235 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690908 -15.675678 -0.009830199 12.539876 5.804917 -0.35735857 2.8706613 1.8010126 3.9824848 -8.510967 7.849776 6.359207 -3.129956 17.194714 -11.685908 -4.9726963 5.4839735 12.363858 8.860176 11.313977 3.8626952 -13.792889 -4.4667654 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.9346115 4.1060452 -13.205128 17.996773 25.475784 5.8183584 6.9131503 -4.1504536 16.19768 16.069403 -10.216078 0.3692842 4.982234 3.7721028 25.00434 -6.244418 -9.959959 17.836977 -15.197035 2.841467 11.312936 4.7747188 -10.966611 4.1883807 -0.89238656 7.1595297 21.604185 10.640278 21.880085 -5.749275 -20.186941 2.3481574 -8.8916025 -0.26268715 6.3845406 -2.47151 33.420555 8.366242 -11.492623 -0.85150766 9.60824 13.641921 8.654391 -2.7280657 -3.7479196 1.8112841 12.680931 13.07849 -2.9099698 -0.79655457 -13.672088 2.506515 -11.8530035 -0.54112345 0.7833087 -5.5562134 4.5423055 -9.978343 3.5980017 -1.7908063 7.237757 6.4749513 2.59416 8.333598 1.3906658 8.710759 1.6800828 1.0755742 2.2909007 2.3216934 2.4755661 -0.87251014 6.6466875 15.423355 6.629505 -0.7406133 -3.973679 0.9307989 -0.12691474 9.631726 2.8661907 -2.5883925 -9.815219 -4.7480407 -6.842365 9.293839 -1.417268 1.2834573 5.0245347 -8.380707 -3.0995781 -3.2961931 0.7515592 11.088757 -4.1770487 -12.4193945 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.951567 4.4055433 3.213666 -4.0082607 0.6980285 13.389868 -0.7427129 -15.791159 -7.26673 -5.493869 -2.839962 -2.110653 -1.2566277 10.519646 3.674815 1.850307 -8.261328 -2.4552393 -3.6316423 3.915678 3.8083992 -8.623289 7.648544 9.128889 10.597987 -0.2289367 -17.344364 -8.135872 5.610282 -10.033368 -6.2744293 3.0227146 -0.4648986 2.0203261 -4.477711 8.769501 5.059352 10.8130455 -1.006665 1.2385703 0.2820777 0.30472773 0.34350494 17.867342 16.917974 -1.165194 -7.872504 7.916541 7.2979765 1.2602175 -4.6192713 2.0765831 0.21800804 11.184883 -10.191344 -7.7313104 -6.05657 14.5208025 4.803972 3.2838004 -6.4846163 20.266369 -1.693293 4.509104 -16.371937 -2.1492662 -5.132756 8.917708 4.057968	Alpha-L-Fucp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a trisaccharide that is lactose in which the hydroxy group at position 4 of the galactose ring has been converted into its alpha-L-fucopyranosyl derivative. It derives from a lactose.
72551448	-3.3882127 5.8002644 0.3130442 -2.5137024 1.3930416 -17.326319 -4.6359687 3.1957967 4.7834167 2.485409 6.528133 -10.983172 -4.28122 14.607014 9.236629 -1.7719579 7.7082906 -3.4854612 -21.943642 9.497821 -6.091827 -12.017609 -3.839175 -8.479907 -1.0324676 0.21895064 -0.42352846 9.500931 -2.0584767 -4.2127705 0.032035694 -1.059772 6.095246 6.210983 7.8426137 3.8783348 -1.3047302 5.766675 2.4703677 -1.7607939 -5.771106 2.5267437 -1.5503287 -6.425311 1.4224329 -1.5231978 7.7307873 -0.86640674 1.5708377 15.492256 8.657132 -0.40498123 6.046475 4.258502 3.6906896 2.2762969 -7.6135063 -1.5103327 -4.3466516 -1.7212565 -2.1607552 -5.286641 -1.6511371 2.1481457 -2.88894 -0.2994243 1.8018303 3.6680753 -3.0993443 1.225243 3.7377968 0.54347605 -3.3989928 3.4747958 -2.3962784 -7.23428 -12.648356 15.5851555 7.3095927 7.6470895 -1.6141354 -8.27022 -1.7854595 0.6051838 2.4590805 -1.2443874 3.7866623 -1.4743111 12.148869 -6.157915 -1.2525333 -8.509763 -1.5264363 0.33588302 2.0037482 -1.993184 4.6504197 1.896896 -6.0240135 -0.6450667 2.386855 -7.53684 -13.0731735 -2.365155 10.250094 3.7857301 -0.15585475 -2.760551 3.750463 -0.6894321 -7.9569583 1.1195192 -0.080272704 -1.8316296 13.976012 -8.707566 -0.5658403 -0.106697746 7.2602334 11.323732 8.181887 1.7057385 -10.72942 -4.846987 10.2440605 -13.898479 10.115875 9.168262 -10.05104 4.723983 2.6181977 3.4055314 -11.700241 6.1778917 19.0742 7.6481123 0.6643238 -6.284997 8.92102 13.168272 -6.3894014 -2.3341923 0.20429546 7.7640095 19.97536 -8.415206 -4.3824396 6.811854 -11.247127 1.3295279 13.711575 -2.4246125 -18.12238 3.8325603 -4.9541698 5.6936607 12.904941 4.5600605 7.4096084 -10.328016 -9.001985 0.8050174 -5.043441 -4.2702174 12.168025 -3.8810964 22.869873 6.7664137 -4.968888 -4.9783416 3.0409586 6.5247636 10.349537 -4.3894067 0.7174875 -0.12760407 9.216907 4.4888725 -5.6040463 3.204283 -0.008185551 -1.443665 -13.041365 -3.2316754 4.442514 -3.504821 -3.8897095 -0.5196324 0.19826154 0.7258397 9.055715 0.36263126 1.2069383 3.6466804 -7.462418 2.3920693 4.5411463 -1.1316444 -1.6888314 -1.9425521 2.3144314 -9.731612 4.641255 8.080858 1.7826974 -1.0893338 -2.8981085 -1.8684733 4.9156933 5.50657 -1.1769842 5.4546647 -3.2450278 -1.2559876 2.1312983 4.7551384 -2.0970128 4.7017546 0.23267025 -7.5900874 0.16257645 -9.531681 -5.9441285 1.1177467 -6.7334538 -5.462566 4.2877665 -2.3868353 4.1205635 -3.9129078 3.7796123 9.905143 4.185474 -0.71033406 -6.455362 -0.7533452 2.3096058 1.1913124 -5.4615884 -5.2187552 -1.129602 -7.540556 -5.674762 -0.22588362 5.816577 -0.89337236 4.09103 -3.5197294 -4.1509748 1.4554628 2.3152218 7.5672536 0.46538496 2.7079494 -0.83074534 2.7793543 3.2881725 -11.956038 -1.54878 -5.536574 -4.06702 -7.6645103 -3.79092 5.354967 -7.340712 -2.3283143 2.235422 2.1868343 4.1016493 5.0346527 4.9580603 -1.9716396 -0.7693645 11.418279 16.398577 4.8624396 4.2614956 2.297909 4.6863847 1.0329727 -7.8097305 -8.994665 -4.5266595 6.123305 9.12213 -8.63473 1.1776057 -2.1931765 12.85908 3.8714266 1.8299078 -1.1421951 14.614409 -2.4400413 4.302617 -10.2320795 2.2280838 -4.120008 5.6429014 5.133207	Kaempferol 5-O-beta-D-glucopyranoside is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 5 via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.
70678676	9.724824 20.547195 7.8699064 -12.498652 8.501038 -26.420588 -5.201798 20.60426 1.612695 15.231891 19.905512 -19.288862 -0.9440162 3.3526967 3.6837766 -13.795349 3.3448443 3.4671159 -35.44014 10.331722 -24.748657 -21.321194 -17.890762 -26.037104 -17.29374 14.016962 4.751425 22.154472 -12.3778 -18.699526 -0.9198855 -6.716858 2.1240108 18.844273 21.835623 12.325432 -0.32030904 29.787136 -1.9061882 11.749571 -15.883154 -7.55568 -3.579064 -9.152204 -24.11441 1.1518853 5.9608636 1.5578969 -4.734492 11.760062 27.18073 1.5855108 17.506794 14.614484 21.746038 -10.935209 4.4147735 -3.9252203 -8.022131 -13.106469 4.082462 -19.436995 9.073648 21.050016 2.062523 -0.47882456 6.483691 0.8104818 7.710642 0.51195556 0.48405105 5.4931746 -22.001795 11.758928 -3.4285755 2.0517378 -19.012701 10.429059 6.8003526 6.621005 -13.382427 -13.311016 -1.4218147 12.200331 4.6239996 -2.6626742 14.547964 11.0377245 23.354137 -12.478055 -2.1213021 5.417468 10.544062 2.6510918 -7.3812485 -0.5857291 16.42278 -2.6782248 9.405695 9.420091 13.476817 11.968499 -13.947745 -1.9753962 -10.367226 0.6077944 2.363122 -1.8080964 10.982157 28.373812 -21.221624 0.31658 -17.887226 -2.9607306 16.42975 -0.13130051 -2.7921135 2.6337457 17.727367 19.681253 27.808157 -0.4331617 -30.052397 -1.9854244 13.935611 -33.365433 32.8171 22.840738 -0.06924504 24.564484 21.308802 -6.2099156 -19.814083 21.56205 28.76124 0.3300959 11.912618 1.9177163 35.780315 14.262354 -5.468564 -5.0119557 3.7305222 20.251604 34.0517 -32.85296 -8.1694565 33.675983 -26.780052 4.013657 17.322128 1.8835788 -26.041988 2.8586328 -10.055537 7.9354515 22.087067 27.180214 32.59909 -10.695781 -20.67341 4.4674172 -24.220968 -16.544115 14.889251 -11.220296 29.809008 18.840069 -21.847221 4.8193226 9.948922 18.380392 10.072708 -6.283409 -0.27513993 -7.422968 33.156498 13.501434 -8.616855 -16.296537 3.539483 0.4323135 -10.826676 -2.2581484 17.011179 4.1199765 -5.4440556 -2.201086 7.1268706 6.868709 16.296312 22.055494 -0.23948146 -3.1343637 -9.184133 5.046724 3.1190426 2.4476016 1.0364606 -0.98729044 -16.058207 -12.076065 13.590889 19.793114 3.675465 -2.8920026 3.6565716 -1.9141718 12.753203 13.903357 -1.2897877 1.5380577 4.672417 -3.9933763 -0.20660475 9.586128 -10.598251 4.8845468 19.224691 -2.7931192 -4.909158 -2.4012644 -13.425343 10.558377 -29.904217 -8.268447 -7.1834006 0.092208296 -4.75135 3.4684064 -1.7505535 14.268474 -10.79869 -10.3838625 2.0996907 2.4048314 26.76947 -4.4996567 -5.0251493 -2.8171308 7.385043 -2.6649756 0.7326646 -8.69627 14.922042 1.1075171 5.859938 -7.7654214 -6.468722 4.4418674 18.519836 6.737671 4.3858366 0.92909825 -2.1107557 5.931369 9.405993 -24.314085 -9.911628 -8.579932 0.35750172 -13.330564 -2.5565917 -6.9607043 11.3441515 -4.1152415 5.3422837 -1.9566208 15.273108 -8.935729 -4.691235 3.440297 16.505505 2.377284 21.56545 12.628682 -4.41791 -16.711412 5.439576 0.11231029 -1.7821772 -7.931242 -11.086186 -2.3823245 19.211771 -5.270883 1.7607591 -8.24469 12.325881 -1.1772496 23.708055 2.7704308 18.048439 -5.897062 7.102729 -22.197226 2.367516 8.450678 9.477407 12.36837	3-oxoicosanoyl-CoA(4-) is a 3-oxoacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxoicosanoyl-CoA: major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoicosanoyl-CoA.
99288	-0.026751585 1.550026 -0.94627833 -1.9630578 -2.0212736 -3.5359058 -1.1950111 -0.01871626 -2.3789861 0.37345546 2.1495242 -4.931325 0.66667324 0.19541647 -1.2926834 -0.9729403 -0.9565654 -1.1616199 -4.2685986 2.0385664 -3.0739675 -2.5218854 -0.33803606 -2.4731264 -1.6878757 0.73076576 0.052101195 2.1336577 -1.0949521 -2.1660619 0.72688913 -2.138052 -0.8239365 3.0120869 2.5901654 1.393014 -1.7555025 1.6579996 0.3105682 2.7428427 -1.1194811 -0.18246655 -1.3434644 -1.587757 -2.8728652 -0.5756642 -0.3824409 0.80337507 -0.7031757 3.0394967 2.1994188 1.0366101 -0.5621365 1.8013874 0.98936 0.45282775 1.0282322 0.46135175 -0.7019407 -2.1227431 -1.178618 -3.5518441 2.3772624 4.6777024 -1.3593588 1.328783 2.7714617 1.8368056 -0.57802665 0.43647048 -0.045683295 2.1777854 -3.1076577 -1.3991487 -0.8620087 -0.5680665 -1.4766037 1.5035839 0.16647393 2.5768301 -2.0291154 0.024006736 -0.8459083 3.2440224 1.6603577 -2.277749 -0.110687345 0.5960984 3.6995797 -0.39736107 -0.43648708 -0.48573387 -0.9191764 0.9020263 -0.46832183 2.8790736 -0.015118912 1.2232215 -1.6130753 0.19470829 1.649301 -0.14092924 -1.1288645 -1.0074272 -0.46020842 -1.0477993 -1.0352852 0.99142164 -1.5499843 0.9895327 -0.66354734 -2.666268 -3.1277192 -0.23604444 0.5543475 -0.25498307 1.2944832 2.7270315 1.6410342 2.2700424 0.7235259 0.45711625 -2.1831052 0.32719374 0.72585094 -1.7429422 3.4635787 3.5893538 -0.51772153 -0.5502811 4.0587583 0.14424644 -2.6569 1.80748 2.4452264 -0.4990483 -0.58952427 0.8590542 4.984796 -0.6566491 -1.2708857 -0.50235385 -1.1630645 1.3175523 3.4693692 -4.3705006 -1.3170226 1.5278624 -0.88342154 0.5577616 -0.7314656 -0.70724237 -3.901743 1.4048259 0.6795802 0.06136729 2.4188507 2.0494907 2.0970669 -1.2370305 -2.206631 0.23530406 -0.6902809 -2.7419498 0.44331712 -1.6735848 4.0505247 2.1904387 -1.5554035 -0.2243917 -1.0102172 3.3516858 0.547075 1.2067751 -1.5281526 -0.9455042 4.6077366 3.4471302 -3.336369 -4.9408336 1.5322808 -0.78463817 -2.625612 0.69717723 3.214352 1.0595658 -1.5594176 0.4641656 2.1134477 2.4990952 2.095841 2.6369116 0.87490547 -2.0297663 0.41331404 -0.20653875 1.8168496 1.2332999 0.49697372 -0.99028003 -1.0837587 0.15018055 1.1975031 1.5790255 -0.35582125 -0.71867585 1.5448052 0.21387222 1.8205097 1.1187441 1.008773 -0.56588984 0.34521896 0.63119024 1.3053454 1.423204 -1.987394 -0.33563763 1.7852598 -0.076188445 -1.0723093 -0.08443637 -1.9366429 1.7411684 -5.204611 0.6596478 -2.0821707 0.97665703 -2.4827747 2.1428936 0.9469913 2.4499536 -1.973894 -1.8169742 2.1017735 0.7371005 1.7861978 -0.54441386 -0.8184543 -0.8324138 -1.0833441 1.2047256 1.5670041 0.20326841 0.45822668 -1.3649142 -0.949679 -1.347205 -2.2014737 -0.3247518 1.9846872 0.88707495 -1.1988997 1.2524332 -0.53352654 0.0497343 1.0338764 -0.53035015 0.26886606 0.8285055 0.2437345 -1.2315456 -0.75517327 -0.118603334 1.2765055 1.1294379 2.0379581 0.25282764 2.144505 -1.2046548 -0.18353203 -1.5454402 0.04972413 0.20664276 2.2760007 -0.29979953 0.19194196 -0.14431812 0.35940424 -1.3389714 -1.8756907 -0.024669886 0.24396272 1.8918619 3.139791 -0.02814741 0.32111713 0.5244225 1.0002066 -0.28115007 3.943268 -0.905511 1.9952254 -3.3143215 -1.6172199 -3.590081 -0.89013064 -0.016750764 0.46270016 1.4661597	L-alloisoleucine is an optically active form of alloisoleucine having L-(2S,3R)-configuration. It has a role as a human metabolite. It is a non-proteinogenic L-alpha-amino acid and an alloisoleucine. It is an enantiomer of a D-alloisoleucine. It is a tautomer of a L-alloisoleucine zwitterion.
46878372	5.7264204 17.977247 1.5690243 -1.5668068 3.2964265 -23.72403 -3.8289533 10.220178 12.332367 8.705302 8.088139 -14.003957 -5.74355 12.824751 6.8881526 -6.3914866 5.150065 -4.9361396 -30.149418 13.577136 -14.078685 -14.359922 -19.56015 -6.478317 -14.877038 3.5350087 -3.2897656 12.105702 -0.46506864 -13.5510025 1.1998432 1.3444325 4.9270616 9.962233 21.512802 -0.7483884 0.65642 11.914031 5.1828747 -3.1892953 -15.943697 4.829419 -0.8959428 -4.4839077 -10.247174 0.21383095 6.1035733 0.3782036 -2.8213904 10.352987 16.326565 -5.9407268 9.851207 6.016965 15.686548 -2.7130015 -4.085674 -1.8324604 -9.957196 -6.381008 4.3591895 -7.7611103 3.1865096 7.1140614 -7.7447095 2.5089555 4.424188 3.708016 1.8214768 -1.6335272 1.2720661 5.4330506 -14.243472 3.0154514 -0.11835625 -1.0422729 -16.629555 13.526896 2.8352866 7.3859854 -6.2136307 -10.048023 -2.2447953 6.756564 0.7357383 -2.0593195 13.832439 2.611358 11.76451 -9.338923 -2.8834033 -4.398986 1.9834325 -0.5433484 -6.3644013 -1.2305806 11.587289 -2.3297129 0.65569454 -2.8605278 8.886058 0.6690986 -16.073725 0.5152867 7.065521 -1.2903621 5.5900364 -2.935107 2.3875842 12.548197 -10.252257 2.1750886 -0.9085374 -2.6059773 20.110518 -4.3791895 -0.78576344 0.36365682 17.359743 10.265352 13.338306 -1.7072434 -23.16893 -0.3045948 9.731763 -20.883577 25.16576 12.397738 -5.2541127 14.097409 6.7731757 3.6366467 -17.533752 16.311152 27.521948 4.6673336 10.813582 -1.7454996 19.42762 16.520426 0.07460165 -2.1269107 3.9791026 9.455655 23.47413 -9.996802 -7.2307696 24.429134 -18.447433 2.4941292 14.778131 2.1454837 -21.16077 -0.21059951 -2.7007885 5.7622147 20.20288 15.345211 16.30919 -8.613522 -12.05421 0.2002908 -17.751041 -3.887655 5.082995 -14.027118 32.594593 8.634411 -10.860565 -2.003061 5.3729515 5.6697125 13.736759 -6.7195425 0.56355476 -2.5539029 11.664978 5.5334015 6.1324944 2.5422845 -5.9629354 2.0786881 -6.5155425 -6.5687757 7.87778 -3.804032 0.00038957782 -5.754962 0.3520803 -4.4485474 15.857254 7.475077 2.02757 0.8989591 -6.070447 5.5362234 1.1912326 -5.2737427 -1.5328625 -0.15797035 -1.3988986 -8.341345 9.482669 16.051443 7.5839477 4.4401836 0.7461407 -5.364467 7.6516128 14.063935 2.6908727 2.7720902 -3.8578634 5.2809515 -1.9216174 11.064862 0.854743 6.868494 7.797816 -2.7368023 0.31661323 -16.798115 -5.476549 5.34448 -8.815002 -11.914641 -6.4183984 -7.1258044 4.971802 -2.7583756 -0.06225626 8.6295 2.5223856 -0.07958442 -1.2675992 2.1072416 14.249803 -1.4310087 -4.3459573 -6.1008162 0.534316 -9.280436 -7.0788064 -0.9566848 7.0548153 -1.913429 3.7447238 -5.3289204 -2.4918633 -5.6884913 7.5757284 6.323022 4.7569413 3.7366078 4.3740053 15.436089 -0.8244645 -20.285831 -6.379052 -3.5222754 -7.730684 -4.220772 -1.0492685 1.2344098 1.4750042 -6.286233 3.1729507 3.9537742 5.9838166 0.5185858 -1.345434 6.232308 7.909861 -1.3874655 20.963476 5.7444596 4.145778 -9.8270035 0.9356613 3.5775962 4.381858 -10.737453 -4.3980403 -0.2422167 8.796917 -14.992292 -4.4204006 -8.7492 6.7908344 -3.6055617 7.2813134 -3.342479 15.044628 -5.7670803 6.086132 -13.06699 -3.508098 1.4904636 2.4678166 7.35101	(S)-NADHX(1-) is the anion of (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide arising from deprotonation of both OH groups of the diphosphate moiety. It is a conjugate base of a (S)-NADHX. It is a conjugate acid of a (S)-NADHX(2-).
20848918	5.989526 10.173361 4.391481 -0.48431578 1.3211424 -13.824198 1.6505919 6.6706824 7.1793375 4.312319 6.153295 -3.861117 -5.433924 4.747736 1.8101155 -5.375582 0.8825287 -1.3268833 -12.923429 6.9213405 -9.196831 -10.133446 -9.900451 -2.6291912 -9.733659 2.3904054 -0.4689229 4.5266333 -2.668359 -4.7230124 -2.4794211 -1.3231388 1.195984 5.080863 11.415244 1.865167 1.2655444 6.984135 -1.4349508 -0.47290432 -9.336464 2.5595226 -2.2051334 -3.8191977 -5.041903 3.9084148 4.322689 -0.6335236 -2.866431 2.2245996 11.903822 -3.8453808 7.3820724 2.7477016 11.189015 -2.8357456 -1.5295548 -0.23823918 -7.973759 -3.3747587 4.8151736 -4.823508 1.4408166 4.7699256 0.7888539 1.6053084 3.3053784 0.4909131 3.8181202 -4.7788568 1.1340368 4.5333977 -9.102644 2.9218242 0.28824165 -1.0183661 -11.992293 4.6445885 0.13840269 0.83288074 -2.7494028 -7.2618937 -3.4349809 -2.6602874 -0.6981956 -0.52602243 9.804774 4.8194656 5.5342226 -1.0332005 -1.7188281 0.3012225 1.6082804 -1.4786471 -5.938845 0.7263822 11.733372 -0.6804452 4.87228 -0.8451365 8.115136 3.7218983 -7.558895 -1.7475746 -2.0847387 -1.4482028 0.7848849 -2.8660471 5.721929 6.3537245 -8.478169 -1.0076827 0.40665177 0.7441689 11.710039 0.75961435 -2.472796 -3.8272579 7.7007027 2.3844483 10.694142 -0.45280445 -15.3126 0.25079483 3.686682 -12.295211 11.129677 8.262993 -2.1808546 7.686108 2.4570003 1.9815297 -7.9647856 7.8550267 12.633459 2.6951778 10.808859 -1.3107656 9.788548 6.6715007 -0.32663754 -0.76063615 -1.1511948 4.539553 13.359372 -6.8586397 -0.17338082 13.713255 -7.0525217 1.9549488 7.603981 3.8884587 -10.303548 -3.7562973 0.92175376 5.37137 9.521227 9.430228 9.432715 -1.9144357 -6.9953218 4.097783 -8.99037 -1.8132737 3.9418316 -6.006365 13.318045 2.8545768 -10.727353 -0.06681987 7.436676 9.570505 5.2238007 -3.8968496 -2.7489774 -2.227545 10.862934 5.918925 7.844761 -1.0376589 -5.6137238 3.1302786 -5.666039 -2.7483635 -0.3169411 -2.2658284 3.3866708 -3.5142145 2.2932432 -0.8875737 2.943252 8.802697 2.518113 2.3575482 -5.0182858 2.196861 3.467356 -1.3490891 -5.61387 -0.12250243 -7.6155877 -3.7088766 6.533166 10.194755 5.520324 3.3599458 -1.1134741 2.2613933 5.472542 9.292671 0.10953808 -2.6214056 -5.115359 -0.47588515 -5.218996 1.2303243 0.22455242 2.7476335 9.000383 -0.17336968 -4.4929605 -3.654244 -1.8308623 4.8198447 -2.6073756 -8.77284 -2.958054 -1.0166636 0.44996858 -0.45036227 -1.4213221 5.5854464 1.156989 0.6585956 -0.1272772 -1.7483809 9.657107 -4.871966 -3.8542283 -3.26277 1.8060391 -0.5158465 -0.4447084 -4.3878894 9.263809 0.6434266 -0.27462715 -0.7312261 2.3446548 -1.5413575 2.4428036 0.8595807 0.124017216 0.9428822 2.6819048 6.0691414 -1.230651 -9.098998 -2.7425895 0.6340733 -1.1616166 -0.9181698 3.0168293 -2.1479256 4.8902044 -3.5988796 0.9283892 0.3689551 3.827271 -2.2937446 0.47875166 4.4867415 6.4196434 -5.4638715 10.684994 7.864303 1.5150898 -10.614776 2.0346935 4.927294 6.296854 -6.4990582 -6.0387483 -1.3845052 5.335791 -7.019036 0.07353557 -5.535608 2.9638972 -0.24647541 5.5673566 -0.57763326 6.232442 -3.3943436 3.645996 -4.904767 -5.9788885 3.0380836 4.872691 5.437633	5-O-phosphonato-alpha-D-ribofuranosyl diphosphate(5-) is pentaanion of 5-O-phosphono-alpha-D-ribofuranosyl diphosphate arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-O-phosphono-alpha-D-ribofuranosyl diphosphate.
9986192	-4.285031 8.286858 1.8738513 -2.9955187 0.8561028 -23.516447 -3.7441936 2.8954456 10.141442 4.2343416 6.7459955 -13.523551 -7.549877 18.76527 12.124867 -2.0641205 10.651566 -5.8125606 -31.436428 13.624539 -8.339519 -16.978756 -6.8517528 -9.573515 -4.10258 1.682151 0.58260274 12.311492 -1.7784593 -5.688928 1.0342306 -2.217135 8.118729 11.073443 14.672805 3.110774 -2.9880283 9.076213 3.697876 -2.790114 -10.739134 2.7068057 -3.6217666 -6.547943 0.6862351 -1.0072256 8.465138 1.2390697 2.0976102 25.278751 11.3249235 -2.3693926 10.344329 4.3838453 9.451738 3.173119 -11.480867 2.3547454 -6.136804 -3.0992432 -0.64584976 -9.573613 -1.6766176 4.91361 -4.3873158 -2.2570305 4.3938947 7.312836 -3.2224257 -1.1647117 5.1960607 1.172142 -6.456034 4.451875 -2.340333 -10.237969 -19.282503 20.751797 7.219653 8.438751 -4.190661 -10.677973 -3.4471297 1.3420869 4.693057 -1.9882572 7.1112685 -0.6007118 15.546364 -7.5781364 -1.0486326 -8.384209 -1.5933361 0.65168744 1.916047 -2.8962488 7.701054 4.2693043 -5.3681574 -2.456396 7.033964 -8.680561 -18.795446 -1.6855105 14.077971 4.90271 -0.61104566 -0.78700554 4.4192743 -0.92425156 -10.882047 4.0953918 2.973906 -2.3850245 19.710041 -12.345391 -3.4767733 0.27723384 11.4784155 14.319051 12.598787 3.1433754 -15.706267 -6.3273687 11.995832 -20.60029 15.8478775 11.579715 -16.086279 7.8021736 1.6548434 4.9868894 -15.890888 10.768 28.11531 10.382767 2.5763853 -6.998518 14.747713 18.614954 -10.004171 -3.0023093 2.3583426 9.082646 27.793247 -10.449422 -7.588627 12.374594 -17.176584 1.9576246 17.217072 -0.392298 -23.00418 5.5898833 -5.8843155 7.966262 20.681803 8.902229 12.493224 -11.708476 -15.743298 2.2525828 -6.848478 -4.5354714 14.926316 -5.6960773 34.249958 9.780209 -9.144023 -5.7620845 4.7582936 11.345333 13.174646 -5.662224 -0.8743315 0.8109065 13.29083 9.049069 -5.526525 4.7257257 -4.4648733 -1.6556847 -17.940083 -4.0418205 4.337954 -6.303466 -1.8717905 -3.445016 2.1805725 0.84813297 10.314504 3.6253872 1.5239896 6.639049 -8.470113 6.0172954 4.793569 -1.6842456 -1.2757378 -0.8096537 3.576627 -9.998001 6.212553 13.201786 2.6285868 -2.0874343 -3.7808564 -2.2672634 4.9380317 8.568204 -0.41734278 5.3728747 -6.4360504 -3.4242697 -0.9659031 7.4914026 -2.288552 6.6525683 2.3544345 -10.348654 -0.2237756 -11.367736 -4.865159 4.9684215 -8.579031 -10.226569 0.19247359 -2.5421934 6.3065996 -3.5746925 6.076453 10.86823 5.9110055 0.7531729 -7.7051945 -0.30031386 6.8618135 1.3377297 -10.58122 -8.114725 -2.5784297 -10.20391 -8.050494 -1.1923236 10.008445 0.512644 4.071294 -6.0477266 -4.154282 0.19550397 4.2122316 9.565338 -1.5582807 6.0603776 2.545892 6.2416635 2.8620074 -18.771265 -4.415401 -3.7563539 -5.7366138 -10.264802 -2.6042137 4.9306154 -7.216138 -3.0036895 5.3522162 4.249502 8.221219 5.562768 5.6496267 -2.3281379 -0.5786047 11.979567 21.440395 10.218566 4.948991 0.5297704 8.099891 3.3818676 -8.369442 -9.6463785 -3.8435972 5.87495 14.007388 -12.466758 -2.4496198 -4.1832957 17.619764 5.836685 2.1206872 -3.5126343 20.364546 -2.2732394 6.361635 -14.815698 2.3219976 -6.5413413 8.9505 6.481334	Isoorientin 2''-O-glucoside is a tetrahydroxyflavone that consists of isoorientin having a beta-glucosyl residue attached at position 2''. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone and a polyphenol. It derives from an isoorientin.
46224538	11.777888 25.2605 2.325448 -8.960586 1.3894265 -32.890358 -6.847634 14.9031725 9.650505 22.45961 19.60909 -19.896576 -2.7279098 19.210419 8.490888 -5.3576756 19.017147 -5.396544 -44.551758 20.12537 -24.967916 -27.132595 -27.67917 -17.537132 -26.531 8.584727 8.160912 33.640034 -7.275419 -20.150265 0.749304 3.5703528 2.438227 22.92868 32.565987 6.3610024 1.7520719 21.754725 -4.9494834 1.3084581 -17.997036 3.278857 4.3113303 -8.116899 -21.143711 -2.2039351 9.810183 0.7440229 -3.287819 17.40614 24.933249 -7.032611 18.877216 8.320593 23.029541 0.8076191 1.0544736 6.6536684 -9.826505 -14.945182 12.245642 -18.291368 9.132713 28.119074 -12.038533 -3.5690992 8.94268 7.4212384 7.7308464 -2.141425 -3.8810773 12.901337 -30.254091 10.325318 2.9496913 -2.7905421 -24.758156 17.04691 9.11585 9.3982525 -12.548937 -10.449718 -3.0805175 17.468334 4.074505 -11.049883 18.67094 1.2507626 27.077173 -14.358182 0.01632151 -3.675995 4.988424 6.473059 -9.625187 3.7853966 15.82804 -1.5086517 1.6253787 -2.2902827 12.807619 1.3501577 -21.798498 -1.7241786 8.298929 2.4681668 -7.9487457 -6.03397 0.9025701 29.811577 -26.861753 -1.9957848 -4.296345 -3.5910501 21.061974 -11.822541 -4.476731 3.8241384 20.442938 21.456057 20.556923 1.47802 -28.201767 -1.7807906 17.19955 -33.24729 39.505337 19.269743 -12.169193 28.504168 15.404286 4.9867125 -28.75513 24.00405 36.62953 1.1805952 13.368739 3.952878 35.997646 25.979841 -8.869001 -4.0728445 6.133103 20.255463 29.719467 -26.748178 -14.790949 31.982288 -31.032978 4.8698707 13.35261 -1.0605243 -31.713192 6.5973516 -1.3647834 2.5673985 28.23627 26.086235 32.010006 -16.325176 -24.640623 1.9304104 -28.91667 -13.725963 -4.9683743 -13.382232 41.640953 15.743154 -23.919485 -6.8735256 5.7604704 16.835499 14.100274 -3.2385972 -2.639934 -9.732562 26.227158 21.584602 -3.5677388 -0.6595965 -2.529084 3.116275 -13.955417 -0.70546114 19.552277 1.6679103 -1.9912504 -8.352136 6.0604496 1.048861 22.771967 18.480427 9.144489 -11.893736 -1.0115782 12.798262 9.898681 -3.113033 0.46021765 3.8110163 -2.0008159 -7.392792 18.781973 23.488672 7.5713744 7.8716393 6.137492 -5.323005 14.736323 19.638948 6.3894963 3.3222632 -8.314707 -2.1577804 1.5014187 16.846905 -2.6453264 5.698821 11.731144 -2.9187677 -0.1289067 -15.587898 -11.365607 10.610437 -15.673531 -17.894249 -13.015448 3.8027456 2.681984 4.4836254 1.9181902 11.235991 -3.7780266 -3.126364 0.487368 5.700669 22.325876 -4.1560073 -5.869792 -15.171712 -1.3641579 0.3472884 -5.5172515 -2.9287238 7.015643 -1.7040895 -1.4184496 -5.2635713 -6.1839485 -7.5065536 17.520891 9.125143 1.1971608 4.677671 -0.8971711 16.910837 8.482402 -25.929852 -6.010702 3.0102682 -10.787761 -8.655907 -8.688801 -0.9239918 1.8126495 -6.3128786 12.204758 2.075446 14.261322 -7.560017 -2.1331325 3.5517004 9.373905 1.4062316 31.634151 6.4972715 -3.925808 -15.912819 -1.4975401 -2.736825 -5.474003 -8.35114 -5.8483844 0.6009841 12.681319 -20.533298 -12.759851 -9.285605 19.471777 -1.0781516 15.929571 -8.264451 29.54457 -5.4197636 -3.1683652 -30.269556 -0.6054452 6.3444886 10.065589 11.2646	3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oic acid. It has a role as a bile acid metabolite, a human metabolite and a mouse metabolite.
5460901	0.4117155 1.1486285 -0.64713216 -2.740876 -1.6733253 -3.6971385 -0.56435233 1.1243213 -1.3207082 0.41591904 1.5406783 -4.320807 -0.25895098 0.14114022 -1.9795034 -1.6651279 -2.1572075 -1.51447 -3.516426 1.0629257 -4.136819 -2.791903 -1.9076035 -2.4083917 -1.4267513 0.39836264 0.6728751 1.9425156 -1.1511941 -2.7534432 0.4301117 -2.668523 -0.86453557 1.7056143 2.754988 0.9101065 -0.89180654 1.103193 -0.9638996 3.2887213 -0.7227148 -1.2192626 -0.6948985 -0.79286945 -3.3563895 0.08132445 -0.0033923527 0.5173023 -0.6580118 1.8909297 2.981475 0.26454505 0.44618917 1.5778214 0.8830397 -0.037458077 1.8791511 -0.71459436 -1.3868259 -1.6674802 -0.8113304 -2.569007 2.5312922 3.1864672 -1.7042083 1.7381343 2.557201 1.8036774 -0.38290894 -0.3574406 0.3781059 2.856741 -3.7336504 -1.4128869 -2.3583198 -0.61332643 -1.5357122 0.5004817 0.42032593 3.130637 -2.0971122 -0.2942806 -1.2120166 1.6680144 1.5680608 -1.9377286 0.03477074 1.6374598 2.07616 -0.015962124 -1.6353605 0.22415465 -1.153407 0.36223054 -1.4590443 2.4387243 0.16726975 0.69007504 -1.8732351 1.0533042 1.6463535 -0.08803146 -0.880275 -0.86037415 -0.8619074 -1.1478317 -0.58257335 -0.008887067 -1.0728503 0.56060934 -1.0001748 -2.2628617 -2.6910229 0.16580951 0.7910156 -0.1825993 1.9110605 0.99871624 1.4792898 2.1343753 1.282493 0.013005145 -2.036036 0.59469664 -0.35914573 -2.4347596 3.2717748 3.8200984 0.2088021 -0.99715996 4.762376 -0.8047184 -2.4315488 1.4589827 1.51138 -0.34814057 -0.3101762 0.4874794 4.289562 -0.4661837 -1.0537965 -0.45243564 -0.8352888 2.0695193 3.109506 -3.8559866 -0.8517892 1.850497 -1.204994 -0.13983823 -0.31392488 -0.6412649 -3.6744137 1.2445459 0.53969 -0.67905074 1.3966489 1.6592144 1.2574413 -0.75238293 -1.8636701 0.8633025 -0.54735154 -3.3490367 0.28650725 -2.784593 3.1403925 1.4184847 -1.0772127 -0.043819636 -1.1196343 2.9018621 0.246512 0.620896 -0.63056976 -1.821766 3.323921 2.6893084 -2.910861 -5.503311 2.652929 0.041852735 -1.8182514 0.27261668 1.9862026 0.659029 -1.7686708 1.1479805 1.4864513 3.1871324 2.5142107 3.5759108 0.61845446 -2.0467331 -1.0970348 -0.030590594 0.849379 1.5340472 0.63683474 -0.72043324 -1.774317 -0.34832057 0.61030585 1.9377103 -0.11938872 -0.43008384 2.0323775 -0.06765753 2.0183978 0.9662798 0.33002234 -1.286098 -1.1565707 0.21955058 0.1484005 0.94217086 -1.5390534 -0.2853835 0.7847172 0.5182683 -0.7769511 0.10518996 -1.6274915 1.0209123 -4.8464293 -0.073532075 -1.1636778 0.20568942 -3.0612378 2.2330818 0.41739473 2.8428068 -2.0856733 -1.6970292 2.5674155 -0.22004603 1.9314443 -0.86438036 -0.09546286 -0.7135733 0.0287523 1.3289499 0.7024945 -0.5884973 1.4507811 -0.7264604 -0.87023497 0.46143585 -1.6605015 -0.037121415 2.1008887 1.3757762 -0.9171001 1.5557314 -1.2950467 -0.00847584 1.8471743 -1.5369776 0.75979316 0.8500908 0.8976884 -1.3313712 -0.22065601 0.28905487 1.2930828 1.6707166 1.3592829 0.82879674 2.251619 -0.6075716 -0.5929682 -1.19931 0.81559265 1.9618406 2.7446134 -0.58618754 1.9594983 0.8479143 -0.9695655 -1.5893149 -2.9477744 -0.32045388 -1.5586431 0.91482484 3.377799 -0.5207998 -0.14178512 0.5981563 1.5569645 -0.09192881 4.8578095 0.9240835 2.2288644 -3.2034779 -1.6176406 -3.4440856 -0.86492145 0.8178877 1.0695955 1.0944108	L-leucinate is the L-enantiomer of leucinate. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a leucinate and a L-alpha-amino acid anion. It is a conjugate base of a L-leucine. It is an enantiomer of a D-leucinate.
161109	4.8821383 6.02943 -3.9639184 -0.9521633 -4.8415756 -5.7049613 -6.15783 -2.0557463 1.2611192 7.782406 7.1069927 -6.761318 -0.8008607 12.1327305 2.3558354 1.5138346 8.489081 -2.0471592 -8.591004 6.655357 -7.760614 -7.5998683 -8.581599 -0.32416484 -8.548907 2.0964792 -0.7746828 14.971746 -0.38249916 -5.3927484 1.0476296 2.0495815 -1.4972832 5.327832 9.708813 0.91872704 -1.5913154 2.6650808 -5.128616 0.72305673 -4.8733363 1.9519345 9.84283 -1.4715675 -0.31439874 -3.9746687 4.0005875 -3.158348 -2.5377328 4.3873897 5.4407196 -3.5896173 4.299124 -1.2309701 1.8472936 6.3355675 1.6564277 5.4656277 -1.623988 0.13156575 5.1626925 -6.7399163 -3.4983718 7.891329 -2.9022112 -1.6179479 3.19963 5.046453 1.6117668 -2.9394732 -4.2499423 2.0842266 -4.2021904 -1.6605612 5.328046 -5.9414043 -1.5769795 9.488159 4.7872868 4.802818 -2.372897 -2.2478623 -0.5286287 7.3819866 2.5484676 -7.7803254 4.9100695 -4.1549077 13.750015 -6.0775466 3.9429955 -3.0336068 -3.5766482 1.8604126 -3.2408009 7.1086354 -2.002503 0.8836518 -4.022802 -1.2078521 -0.14327139 -10.406338 -8.66027 0.1441363 6.100266 2.8517942 -7.289813 -7.4776597 -6.6051283 7.455736 -8.757368 1.1322381 4.2082777 -0.23492514 6.5201216 -4.363037 -1.6008894 -1.5432837 5.0802665 6.4837213 2.217456 3.1980474 -4.258439 -2.8593261 7.443902 -9.202344 9.07143 4.7696433 -4.3919573 8.675747 4.554415 2.1183116 -8.868049 -0.033313394 7.4516315 2.785583 5.9090586 4.489045 7.1798444 6.835178 -5.8714533 1.0455409 -0.05040124 5.4476843 -0.82316947 -3.7753668 -5.2826285 3.9590461 -2.9882135 -0.51397556 -4.08597 -3.4994762 -7.013624 2.3047469 4.2295966 -2.8596125 5.174508 3.222989 4.0784945 -3.3587852 -3.9898376 2.7125845 -7.351914 -4.125212 -10.235421 -2.7731903 6.673116 0.15861546 -3.1101778 -2.7792192 -1.8715231 2.9865496 1.3611269 1.155588 -2.5707023 -3.5660374 -1.0698565 7.785068 -2.1137276 3.374346 -2.460313 6.7902675 -7.729805 -1.4563756 5.529661 0.0044222525 -2.1151156 1.7324564 2.6442535 3.182104 7.0882316 6.028157 6.4612136 -6.825194 1.6504012 1.4935517 7.027901 -0.1608082 1.4449294 2.356668 4.044927 -0.46328098 6.03727 5.9791613 5.312756 7.2087903 2.9057784 -1.6881673 1.3032463 4.8066406 0.3727491 -1.2776828 -3.8817086 -4.278992 2.5364656 2.5367374 1.3229927 -4.159664 -2.4489763 1.4028404 5.695636 -7.2064734 -3.2345781 0.29873562 1.0270143 -6.863656 -1.5664095 0.30003563 -0.5266317 4.100651 -0.6413453 -0.86494315 5.886342 -2.1577213 3.252816 2.499803 3.0073388 0.7090637 0.47268397 -8.340633 -6.401359 -2.402491 -4.055309 2.7135675 -5.4415483 -1.4209858 0.20416537 4.9523005 -1.7037964 -4.7242103 3.3636394 1.277584 -1.512425 3.1920137 -1.5055817 6.7589145 5.5464697 -2.1822526 2.2239287 2.3059297 -6.470461 2.321674 -5.422991 1.2234651 -6.602589 -4.228263 1.5147766 -2.7126517 4.6258793 -0.47850084 -1.2029446 -1.4710474 -5.372451 6.8642626 7.662326 -2.2061744 -1.1363318 -1.7463968 -2.1034472 -8.136718 -9.455748 -3.7861745 0.7300373 2.740969 1.216943 -7.3010626 -11.432783 -0.5803129 8.520493 3.4491186 0.5348979 -1.2956583 11.064988 -0.6020911 -3.345457 -9.286555 1.4593779 -2.9890528 -0.016680673 4.324127	20-hydroxypregn-4-en-3-one is a C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and a hydroxy group at position 20. It is a C21-steroid, a 3-oxo-Delta(4) steroid and a 20-hydroxy steroid. It derives from a hydride of a pregnane.
13201	1.2586429 1.2728496 -1.0058833 -0.8636693 -1.6393542 -0.92678 -2.987442 -0.9970499 0.17026354 0.9546665 1.3567189 -1.7835289 -1.8672624 3.3244827 -0.12671229 0.52255857 1.2940394 -0.57404006 -2.1697304 1.9852395 -2.8358803 -1.4529349 -3.2339852 -1.1144519 -3.0652556 -0.7799546 -1.2505784 4.3861017 -0.29156086 -0.62927306 3.4875822 -0.9511678 -0.075586975 2.3216858 4.8548408 -0.5659988 -0.45966336 1.3785847 -2.999908 -1.2807565 -1.6375546 0.47527003 1.3886118 -0.16162497 -0.67246443 -2.767534 1.9773378 -1.0029826 0.031431824 2.7836263 2.364623 -1.6152698 1.3656052 0.4493969 -0.14628834 0.9311961 0.42161608 1.741612 -1.1122335 -0.7825735 0.84946483 -3.575606 0.079925366 4.354855 0.038710125 -0.7546446 2.0373204 1.6554631 1.0507208 -1.982849 -1.6601012 1.0857812 -1.810889 -0.80943227 0.36571252 -1.2602303 -1.8006643 5.0419736 1.6192212 1.0805945 -2.1301682 -0.24336347 -0.4539544 1.6854705 0.78399754 -2.7097893 0.4026596 -1.4675512 5.2671256 -2.1547074 -0.88614464 -1.1641545 -0.9237359 -0.3631084 -2.870853 1.5552164 -0.83470047 0.68327856 -0.45630077 -0.024528816 1.1956276 -2.5419137 -1.502425 -0.8193625 2.5660443 0.97892594 -0.79439604 -0.9024604 -0.47723335 1.3995886 -1.1867409 -0.6171106 -1.0424604 -0.040380746 3.7685218 -1.9306476 -1.1744646 0.8197739 1.8313894 1.9981296 0.34546006 1.2801558 -1.239183 0.3894133 1.7770041 -4.0966716 3.890774 2.2664928 -1.2513691 0.6742721 0.46162802 -0.41094983 -3.625696 2.2161427 1.7895472 0.13983656 1.6098933 0.7572372 2.0283384 1.3541301 -0.12084086 0.1877771 -0.3923949 0.9952505 0.8233514 -1.6740409 -1.2725613 3.295597 -2.0754147 -1.1901705 -1.029972 -1.1931199 -0.9550166 1.7412302 0.15175503 -1.000405 0.70395875 1.4421731 2.4798088 -1.4312931 -1.6006025 -1.0372005 -1.3383204 -2.0529058 -0.72763836 0.045440055 3.1950557 2.2019925 -0.8141136 -0.9114265 0.0625394 2.5277982 0.5101079 -0.66353446 -1.9201093 -1.4966574 0.7111479 2.4599798 -2.2178116 -1.1313028 -1.1411425 0.8531167 -1.7452662 0.5058506 1.2069434 0.7352742 1.208749 0.065659925 0.69218266 0.9412302 1.5584786 0.6098292 0.70497036 0.07695326 0.7049502 -0.32428396 1.0230298 0.2589451 1.2798102 1.0769742 -0.2952577 1.5184848 0.44437498 3.410184 0.8999373 0.33270997 1.5248334 -0.9035497 -0.8060836 0.7917092 0.5990181 -3.0200827 -1.6898268 -0.9781277 -0.9382076 1.4461794 1.7934387 -1.3300855 -1.591096 -0.22281404 0.74796623 -2.2673895 -1.3026298 -0.51063687 -0.8210788 -0.50139946 -0.9720789 0.2631334 -1.0132285 0.5773506 0.19031787 -0.084989995 0.90356416 0.7515919 2.1032572 0.14814627 -0.076931074 1.719813 -1.4510739 -0.87660235 -0.6266699 -0.9192432 -0.9445727 0.7561547 0.99702716 -0.08868395 0.4205628 -0.23209569 -2.3430252 -1.7967292 1.6633705 0.30154234 1.207202 0.70166516 -0.19281195 0.94142836 1.2872319 -1.9460566 -1.1661749 -0.034098327 -1.4505719 0.5862207 -1.2098045 0.840952 -0.5441618 -0.7200198 -0.7347183 0.1585063 0.7940279 1.7748506 -0.22476928 -1.9127805 -0.35604507 -0.25885415 3.9625344 0.052776746 1.6685381 -0.07770665 -2.2021246 0.1942998 -2.9427333 0.11706474 -0.9216028 3.248866 1.5950155 -2.102266 -2.9556687 -1.5744098 1.6530244 0.30867136 1.2526212 -0.73289096 4.0900517 -2.3534985 -0.2567842 -4.861211 -1.3974094 -1.3064325 -1.7719322 1.426008	2-isopropyl-1,3-dioxolane is a dioxolane that is 1,3-dioxolane substituted by an isopropyl group at position 2. It has a role as a metabolite. It derives from a hydride of a 1,3-dioxolane.
16741	-0.16847889 3.0229497 -1.3801429 -0.9076254 1.6978049 -1.9602703 -5.3316054 1.7227705 -4.4894905 4.041996 3.2195132 -3.7391694 2.2845473 2.0303574 1.4744396 -2.0322583 1.9774197 1.1179632 -5.244684 2.3047082 -1.7010849 1.9077041 -1.6799242 -4.0540133 -0.13559332 -0.12265846 -0.75696254 2.8779967 -3.0732584 -3.582296 -2.0326266 0.44612065 -0.39645737 1.3789953 -0.20195493 0.702368 0.6390056 2.4549584 0.45460707 -0.13560914 -2.125203 0.07197426 0.594673 -0.07661118 -3.6181087 -2.1519973 3.3900976 -2.5565453 -3.0472467 0.16727892 3.916092 0.5184478 0.89807796 1.6241444 -1.382545 -1.5495756 -1.9261498 -2.5711162 -2.5867152 -0.029761441 0.25029492 -0.92139536 0.21116774 2.825322 0.9469156 1.9221368 -1.9288571 -0.9343778 -0.26036018 1.5313176 0.046883035 1.4621437 -2.855546 1.6887627 -1.1807898 -0.709642 -1.6409576 1.0239574 2.241335 4.423421 1.2575458 -1.4863077 -0.16376144 3.035364 -3.2231507 -0.9248659 2.4658642 -0.6515078 3.8405914 -0.7017781 0.24524018 -1.551448 -1.0391496 0.31517446 -0.26047862 -0.55492437 -0.12506895 -1.963068 -2.000353 1.2259272 -1.2060173 1.3032932 -1.895151 -0.61797917 1.1543574 1.4999342 2.7761507 -3.1004424 0.32590392 2.7283685 -2.3776133 -0.9826422 -3.7076404 -1.68318 1.5845605 -1.5139117 2.0606098 0.30799574 -0.6846389 2.7800155 1.2104682 -1.3382118 -2.4816756 -1.129353 4.688341 -3.5771136 2.4314723 3.2993455 2.629489 2.024893 4.1856236 -1.8727455 -1.6951907 1.3168031 1.3200821 -1.4540046 -1.1788263 -2.768093 0.5263872 1.3769022 -2.1947386 0.87263584 2.9203749 1.4262121 5.458602 -2.1656897 -1.56437 1.6654192 -4.544693 1.5333425 4.84031 -3.3856106 -3.4359188 0.1278543 -0.8071944 0.22675002 -0.12615345 1.4276274 2.2834475 -2.4108133 -1.3402723 -0.49315304 -2.591156 -0.36425745 3.7915833 -0.83766115 4.9411435 1.7298869 -0.6625761 -1.5987915 -0.3841893 -0.61678094 2.5781994 -0.51984227 2.0918517 -2.3381286 4.4909244 -0.92948025 -5.5972457 -2.335921 4.6513605 0.97805935 -1.5448033 -1.2509323 3.3218794 2.033566 -3.448547 0.45724496 -0.29376233 0.34997746 6.03994 -0.052851953 -1.1556424 -1.9989141 -3.4878168 -0.03450279 1.0701909 1.449621 1.7553815 -0.95758516 -0.55386084 -5.6191835 1.2220793 1.1033356 1.0659736 -0.77215976 0.2682963 -1.0935433 3.635274 1.3823488 -2.1520875 5.096615 2.9562154 0.043217253 2.7799535 1.3901399 -2.5860791 2.2221093 0.74860644 -2.0489688 0.6918785 -4.6934013 -2.0370255 -1.4259081 -5.414187 1.752742 3.0901203 -2.3976247 -0.47096533 -1.1557996 0.19991447 4.0707664 0.040264606 -0.83872795 -1.6095774 1.4474374 -1.2602267 -0.35772222 0.94516623 -0.3462579 1.65347 -4.0507803 -0.22475424 -0.7237274 -1.3834536 -1.5686766 3.084194 -1.3989654 -1.844897 3.7609572 0.7018765 2.8485618 2.8478913 -0.2009724 -1.6087042 0.7238862 2.5091558 -4.0751057 -0.67221314 -3.1529977 0.4358976 -1.490626 -4.0318055 -0.23047374 -2.2321968 -1.3744389 -0.6950791 1.4813612 1.2664266 1.9974481 -0.55519855 -0.96618223 1.7371956 4.692855 4.8760095 -2.3573644 1.5820782 3.8120298 0.85044754 -0.7448013 -2.9042935 -6.2906594 -4.5662136 1.5190697 3.6393304 -0.22825314 3.6730442 -0.8578168 1.8671625 0.29685214 1.2660257 0.8238511 3.2086577 -0.6555059 2.2564027 -1.4526504 0.6828194 1.5396669 1.3755463 1.9212105	Phenethyl isothiocyanate is an isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties. It has a role as an antineoplastic agent, a metabolite and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor.
49852447	-2.7676697 8.924293 4.7276793 -0.06839892 0.6453662 -23.819376 2.5308506 -1.4898473 14.825555 4.5777783 -1.8035537 -6.357729 -12.653319 10.897878 6.4246006 -2.2629578 6.9520392 -9.80268 -29.570133 13.2309475 -6.8743896 -17.561594 -12.414344 -5.145935 -11.34792 3.3906262 1.5410644 6.778403 2.5505145 -6.3316274 2.7327185 -1.3801708 3.5005896 10.194464 21.385702 -0.98156345 -6.129726 11.336694 1.9226024 -0.31551486 -14.11853 3.6278973 -2.7851322 1.1824306 -3.0199034 0.20628211 -1.2615417 7.801495 -0.60566956 24.869051 7.6343055 -3.5730538 11.66081 -0.28267968 17.729773 1.2511685 -5.379547 11.200255 -4.457633 -1.651506 4.500346 -8.810677 0.42094105 6.666786 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621626 5.7291193 1.164296 -8.070497 -18.998228 13.876264 -1.4168137 2.7526484 -9.8471775 -8.098569 -5.662954 3.143171 5.575374 -1.7790232 11.053701 2.2501845 8.143002 -4.4674654 -1.2498723 -1.3259257 -1.0202206 2.2167058 -1.3435912 -6.0092235 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690907 -15.67568 -0.009830318 12.539875 5.804917 -0.35735857 2.8706617 1.8010124 3.9824848 -8.510967 7.849775 6.359207 -3.129956 17.194715 -11.685909 -4.972696 5.4839735 12.363859 8.860177 11.313978 3.8626952 -13.79289 -4.4667645 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.93461114 4.1060457 -13.205128 17.996773 25.475784 5.8183584 6.91315 -4.150454 16.19768 16.069405 -10.216078 0.3692842 4.982234 3.7721028 25.004341 -6.244418 -9.959959 17.836979 -15.197036 2.8414674 11.312937 4.7747183 -10.966611 4.1883802 -0.89238644 7.1595297 21.604187 10.640278 21.880085 -5.749275 -20.186941 2.348158 -8.891603 -0.26268715 6.38454 -2.47151 33.420555 8.366241 -11.492624 -0.8515074 9.60824 13.641921 8.65439 -2.7280657 -3.7479196 1.8112838 12.680931 13.078491 -2.9099698 -0.79655445 -13.672089 2.506515 -11.8530035 -0.54112333 0.7833086 -5.5562134 4.542305 -9.978342 3.5980015 -1.7908063 7.2377577 6.4749513 2.5941606 8.333599 1.3906658 8.710759 1.6800828 1.0755739 2.2909007 2.3216932 2.475566 -0.87251 6.6466875 15.423354 6.629505 -0.74061334 -3.9736788 0.9307989 -0.12691478 9.631725 2.8661907 -2.5883932 -9.815219 -4.7480407 -6.842365 9.293839 -1.4172683 1.2834578 5.0245347 -8.380707 -3.0995784 -3.2961931 0.7515594 11.088756 -4.177048 -12.419394 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.9515665 4.4055433 3.213666 -4.0082607 0.6980284 13.389868 -0.7427129 -15.791159 -7.2667303 -5.493869 -2.839962 -2.110653 -1.2566276 10.519647 3.6748147 1.8503069 -8.261327 -2.4552398 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128888 10.597988 -0.22893682 -17.344364 -8.135872 5.610282 -10.033369 -6.27443 3.022715 -0.46489853 2.0203261 -4.477712 8.769502 5.0593524 10.813045 -1.006665 1.2385703 0.28207782 0.30472773 0.34350485 17.867342 16.917974 -1.1651942 -7.872504 7.916541 7.297976 1.2602175 -4.6192713 2.0765831 0.21800825 11.184883 -10.191344 -7.731311 -6.0565696 14.520802 4.8039727 3.2838 -6.484616 20.266367 -1.693293 4.509104 -16.371937 -2.149266 -5.132756 8.917708 4.057968	Alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal is a branched trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosyl residue at the 3-position. It has a role as an epitope.
5283201	3.280738 6.2461305 1.1892478 -3.5246804 -0.566067 -5.5303965 -4.154834 2.3995678 -6.1938562 6.249443 8.70852 -6.9300814 2.2130246 1.134744 1.3631678 -4.313977 3.9129488 4.181007 -11.714189 2.3101912 -1.3202075 -3.3718846 -1.4508755 -8.702402 -4.6925716 5.9452953 1.4222169 10.220972 -3.8749819 -6.394083 0.13286906 -4.6169233 -2.0150182 5.311061 11.57638 5.3488503 -2.00667 9.787362 -0.22738035 4.5762057 -0.5259731 -6.0221214 -0.63756263 -1.2317445 -8.190919 2.1379967 -0.49508488 2.3307405 -1.7081678 5.9848723 6.7482066 3.8475063 6.8986087 5.922408 3.831111 -4.676768 -1.1291828 0.40105027 0.13546759 -3.515588 0.9778479 -9.236041 -0.4757668 11.239434 2.0996435 0.022195071 2.0066917 0.43765742 4.4753017 -8.488723 2.9103067 -1.2476305 -4.610251 2.1702921 0.0010943413 1.4347324 -3.8741043 8.200209 2.4605114 1.7841222 -4.1170273 -0.84655803 1.7413471 9.018989 2.1539485 -0.7263115 0.49022144 0.46421728 8.818495 -8.022441 1.8886064 4.353386 6.900446 -2.077012 -1.7762003 -1.4181535 0.6274397 0.58150524 2.3289192 2.4846349 3.6719973 0.92686766 -6.4352183 -0.6550809 -5.5475407 5.954158 0.08966304 0.34094176 3.8001182 7.2722225 -4.150511 2.6028666 -8.687556 -4.561271 0.6048839 0.50107366 -5.14923 6.0294456 6.622417 9.1380625 11.886504 1.6831853 0.03816051 -0.28822935 7.646367 -17.401302 9.367301 11.16944 -4.6350665 9.270284 9.094558 -6.184605 -5.223917 4.414316 9.470357 -2.544242 4.4876046 1.416935 11.780713 5.068943 -3.5428228 -0.11470247 2.3472235 5.2853093 9.948918 -12.885988 -4.590703 10.403901 -8.019142 0.1277286 0.60676885 -1.0819834 -9.999841 1.800259 -2.7278843 2.6784725 3.228162 8.705704 14.306461 -3.5418622 -12.184137 4.039596 -2.9447646 -5.2734203 7.9960446 -0.02667281 6.251819 9.817346 -4.54541 5.055504 1.5417403 6.8732758 0.8076745 2.4456196 -1.580959 1.8734103 11.495141 4.4685173 -6.205392 -4.9491844 -0.39279008 2.536896 -5.196445 0.29810178 7.1499906 2.3361156 -2.6831758 -2.418539 4.2780175 5.8665104 2.302604 9.498978 0.04472208 -0.23072165 1.5943731 5.462185 4.446883 4.2906556 5.508117 2.5448105 -1.9447074 0.6648504 2.3951924 2.7110868 3.2293546 -5.23734 0.4432114 -3.7618918 1.0486495 -0.8604157 -2.7519925 1.4603438 5.01534 -9.599643 3.1476867 -2.0914137 -0.5083455 -6.0438957 5.9253683 -4.651757 -3.6299846 7.3438582 -5.73792 5.1518445 -14.499008 2.8118262 -8.26514 -0.9852784 -4.0183244 5.152328 3.8765922 1.00899 -1.2699459 -4.371331 1.3658452 0.82327306 11.064932 -2.040288 -8.150519 -5.4628553 -2.280792 -2.0036786 0.6127901 -1.332105 1.0591515 3.1787605 -0.10136074 -1.1532772 -4.158432 8.760532 8.412805 1.5493448 -2.7737312 2.401911 4.351812 -2.4123378 8.544899 -5.04914 -9.188646 -5.6335926 2.6060247 -5.6677084 -2.735149 -3.132851 2.2089882 0.96079504 5.8216295 -4.413062 8.227095 -2.4510283 -5.073731 -1.406632 1.5101674 1.8177938 0.6250399 11.847965 -1.2703879 -0.6480757 6.4646845 -3.83704 -5.8961926 3.8561966 -1.8273234 0.60229605 6.906629 4.230583 -0.04699567 -4.5049357 8.407387 6.297868 5.3758554 0.29763895 7.1014194 -0.6483849 4.331056 -4.02553 3.0548434 0.26375157 1.935837 3.6498	(14R,15S)-EET is a 14,15-EET in which the epoxy moiety has 14R,15S-configuration. It is a conjugate acid of a (14R,15S)-EET(1-). It is an enantiomer of a (14S,15R)-EET.
10405602	0.21066569 4.144489 -4.725052 -2.8850799 -3.3457918 -5.326501 -6.418841 2.0619779 -0.3334591 6.4462233 6.0370193 -6.0183296 2.8663363 13.055186 6.4628663 -3.1514409 6.540055 -0.026793733 -12.531382 1.7792472 -1.5414171 -10.213203 -3.434582 -3.0413165 -0.31467056 -1.1660776 -0.41653916 11.391589 -1.1342871 -5.2577195 -0.40040997 -3.735125 2.4119682 4.6367493 4.0455036 3.7823687 0.33241436 4.437415 -1.1798139 -3.2877414 0.57315063 2.2959511 6.7453556 -9.015898 -0.7553866 -4.4984784 4.0758767 -2.4610999 -0.2911032 5.6708646 8.914397 -3.7593842 6.5429516 5.855042 -0.07637316 3.5699084 -4.8884697 -3.133014 -2.1008806 -2.5143201 4.575547 -3.0456128 -4.2468777 4.937023 -3.1342127 -0.6330241 3.1198573 4.469317 -0.020611076 1.1932983 1.267338 1.7487502 -5.1318073 -0.5669591 0.52550244 -3.9948394 -4.922761 9.071796 7.6812983 5.1035666 0.34035018 -2.8934631 1.2513531 4.146097 1.4183717 -3.8339555 2.436451 -5.615241 9.402638 -3.7074113 0.08673826 -1.8392218 0.69879365 -0.49342442 -0.9869541 3.1003714 2.6062038 2.9934049 -6.5172734 -2.808247 -1.0745796 -8.645663 -8.650936 -2.2512383 6.4152904 2.606443 -0.09794955 -7.1502285 0.92683333 2.1147316 -5.377661 -1.4888449 -3.3383496 -1.9765704 6.1810417 -3.0663617 2.145057 -1.7164872 3.8065822 7.8547215 3.9696987 -0.6799383 -2.096947 -1.4063706 8.612168 -10.898393 6.8921847 4.826992 -1.8146746 5.6907287 4.727043 1.6842022 -9.693795 0.67069364 11.320878 5.8522444 0.8194775 1.3657355 7.0926394 10.546806 -3.5363414 -1.8219889 -3.1969898 4.5813346 7.867118 -9.221297 -3.7163713 -0.25215384 -7.990287 -0.58836156 2.2703452 -4.1655602 -14.956105 4.031384 0.11952026 -1.1208397 5.772094 2.9972758 2.4427958 -7.1929793 -3.424868 1.9780818 -2.831841 -5.2267327 3.311515 -1.19337 7.281277 4.577035 -8.101286 -5.141497 0.3721838 6.8777385 4.5988173 -0.9504831 -0.263438 -4.8064404 4.6640663 4.417246 -3.2529373 3.214839 2.6239126 2.3328016 -9.874284 -3.562954 4.724745 -1.132244 -11.075992 5.64394 0.48480147 2.2329195 5.8089046 2.1261911 1.1793352 -1.3688244 -2.0406415 -1.1832464 8.816025 -0.9309987 0.5302246 2.5326586 0.68534136 -8.354549 1.5572631 5.3759055 -0.5054374 1.1306652 3.3801975 -5.9011765 5.0685973 2.8012664 -1.8487736 7.3489985 0.83296937 -5.7058864 4.5512295 0.10919985 -1.7143716 1.7869647 0.1459891 -2.8274908 3.0340466 -6.6297884 -5.677471 -0.02463574 -5.941561 -2.8873217 3.211688 -0.924606 2.07098 -2.2469602 4.310342 8.520065 4.681847 -5.540136 -0.43225423 0.68341994 0.1495253 -1.2711852 -2.4218903 -8.6483555 -2.0241687 -2.083162 -6.146916 0.69640505 -3.283094 -3.4162214 2.4186807 1.0972626 -5.6430883 -2.143611 2.4769619 6.0275364 -0.51623094 1.612811 -1.0111086 0.37998495 5.1905885 -3.3529007 0.9185344 -4.712716 -3.8810055 -4.940384 -7.2316885 2.8628933 -8.139431 -0.876508 1.0605295 0.16848195 -0.04996462 1.8343759 2.1148639 -2.9898005 -2.2184582 10.331262 6.1681037 -3.4012058 3.3627224 8.544292 2.0195687 -2.5598989 -12.186172 -2.8432574 -4.5489774 6.5653954 5.5037813 -5.1694794 -2.9694514 2.481653 8.339446 4.1821547 1.0736394 1.3058099 11.027695 1.2687309 -1.0655491 -7.8500614 6.2309318 -2.8747938 0.21291405 6.8989706	Ehretianone is an organic heterotetracyclic compound that is 9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione substituted by a hydroxy group at position 7, a methyl group at position 12 and a prenyl group at position 9a. Isolated from the root barks of Ehretia buxifolia, it exhibits antisnake venom activity. It has a role as a metabolite and an antidote. It is an organic heterotetracyclic compound, a cyclic ketone, a cyclic ether and a member of phenols.
24771799	-1.6616551 9.231197 -0.9844428 -4.9348555 3.1258113 -8.57115 -14.040411 2.0953553 -8.654367 5.8705626 10.612923 -9.052448 0.58610636 10.373708 1.5838925 -0.80372435 5.248225 -0.53171664 -12.820364 7.2323923 -11.313827 -0.5661745 3.111352 -11.317983 -2.9164853 -1.1266211 -0.8467399 10.432995 -3.4392118 -5.6001163 -3.2851732 -0.528837 2.7941914 6.30762 -1.3923675 5.815245 6.7434893 4.3315434 -1.6504012 0.9850841 -5.8703656 2.9545703 2.8270464 -6.2523985 -6.012833 -6.544336 10.003937 -5.2645726 0.6681346 4.281429 10.469633 4.094024 5.4160333 0.92526984 -2.5119941 -0.70303 -1.3308567 -8.991625 -7.0550737 -1.2149882 -1.6801864 -2.7540598 -0.7821216 5.8464994 2.4946408 4.7172995 0.2749244 -2.2270164 2.8096812 5.3123827 -2.1108522 5.129919 -2.6057904 3.7281008 -5.269914 -1.9856821 -4.401634 10.315897 8.543091 6.0946593 5.14005 -2.8403254 2.602484 0.05387134 0.4378313 -4.22874 4.0055413 -0.42739367 16.629593 -2.3715022 -5.1899858 -12.288252 0.7863226 0.9487664 2.5162163 2.2213366 3.300521 -1.2331767 -6.752267 3.567568 -0.7127304 -2.8926425 -3.5229146 -3.782164 -0.3593511 4.7563033 0.48862976 -3.9829924 0.6195896 7.5717764 -5.939261 -6.125425 -7.0936894 -3.9435704 4.460199 -5.504919 0.2185835 3.1376793 1.9363222 5.744735 5.7758627 -3.7745552 -8.614407 -3.3122175 8.843079 -11.385295 9.906875 12.622432 2.0527976 3.0682871 10.690074 -1.8912668 -12.855182 6.8471394 9.196188 7.454319 -4.14358 -5.899488 2.8750038 3.3701096 -4.4789906 2.5708725 1.1469494 7.3971863 16.84247 -16.32946 -2.9242766 4.364066 -9.040453 6.367944 10.451317 -9.263526 -13.901172 5.334131 -3.9322574 0.24901883 6.128642 5.753999 4.7098126 -9.789824 -3.372795 -1.1183358 -5.6709723 -4.8198395 4.8768272 -4.298068 16.820307 4.0222654 -6.1065736 -2.9018278 -0.42259553 1.1559753 10.013435 0.6845199 7.285102 -8.83141 11.310552 1.5668356 -10.184588 -2.3872762 12.865041 2.0710053 -7.4709783 -2.9115977 9.552363 2.0437584 -11.123698 5.3651843 0.75394034 3.7756462 12.668866 1.5738034 -0.7091141 -7.1163406 -4.969437 -4.428742 4.789783 1.1092364 -2.9408267 2.5534801 0.9284173 -9.602436 1.5621109 4.0658426 0.0073113777 2.0346575 -2.6398878 -2.9531143 9.197179 6.184285 -4.7767434 8.220457 3.6443477 2.184838 7.9044275 5.079516 -7.3063273 5.478156 -1.7188838 -4.7542734 5.2606373 -10.410481 -11.532576 -6.1798697 -15.450509 1.3386678 6.913656 -1.2305127 0.6080875 -2.9376354 5.860764 17.309925 3.2311704 -6.875062 -3.13063 3.441572 -0.5386854 2.0506315 1.1816977 -1.1444 0.95210385 -4.7154546 -1.8689728 3.893615 -0.45418406 -4.2886953 7.6635737 0.84563506 -9.705143 3.4885292 2.3526082 11.177534 9.480356 -2.7503371 -8.816666 0.35576862 5.7901273 -7.9487453 0.8916477 -8.142423 -1.7281795 -1.1518061 -8.924108 1.6478983 -7.5036125 -2.9709053 -2.7638454 -0.604851 2.34226 5.01203 4.0614476 -4.4637523 3.7945964 9.9347925 20.102388 -5.6033163 3.1438859 4.4042435 1.7996542 -2.1222396 -12.524725 -9.417486 -10.620782 10.569677 7.9905467 -0.8919261 5.168044 -6.996882 5.376647 2.5243816 5.631346 6.0031323 11.914545 -5.388692 5.9816365 -10.400504 0.98021185 5.1388083 0.36337972 8.16153	Ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate is a biphenylyl carboxylate ester, a member of (trifluoromethyl)benzenes, a benzyl ether, an aromatic ether and an ethyl ester. It contains a benzyloxy group.
71464503	0.71591777 2.7519646 0.9453619 -5.687619 1.7629468 -6.069319 -2.2539115 3.3936374 -4.8669577 2.6988375 4.987089 -8.230885 0.7985217 1.4268422 -1.1258359 -4.0782323 -1.9973416 0.9555556 -9.951469 1.6317585 -5.2282486 -6.243931 -0.5210377 -7.420755 -3.2668252 4.511132 0.739298 8.090415 -3.4752922 -7.8592653 -0.67768323 -5.999927 -2.0482533 4.878393 5.1891904 5.593817 -2.8586226 10.814849 -0.38577482 7.3224883 -3.645763 -4.3241615 -1.9509903 -1.8099121 -9.570317 1.317795 0.43823996 0.8339993 0.28419256 4.5131783 6.056593 1.052235 5.583221 2.331218 5.666951 -4.0606585 3.60236 -1.1864445 -1.5489585 -3.33605 -0.5779946 -8.309697 3.9731812 8.1006975 1.2866747 2.4211555 1.8565557 -1.6180553 2.9332852 -2.5832775 0.23606247 2.3347437 -5.9747086 4.075215 -2.2463572 1.0437722 -4.152457 2.4696877 1.1940913 3.9558985 -4.842953 -1.5385406 -1.0271174 4.74251 2.4469516 -2.6173248 3.554038 3.4079769 7.7173977 -1.4678054 -1.2257069 3.3345473 3.3577297 -0.2790094 -0.735672 2.5752108 2.0975537 0.2071611 2.2590837 2.539931 3.7228482 1.7561475 -3.1408348 -2.8139372 -8.02927 2.1386313 -1.4730915 -1.7276319 1.9547312 7.903492 -5.558607 -0.2187244 -8.480591 -0.91538227 2.445627 2.6590254 0.53996587 4.0863576 3.863646 5.105211 8.436676 0.6744855 -3.9367468 -0.42250368 0.8507134 -12.301694 8.323824 11.056693 -0.78106153 4.5544543 8.724109 -4.240773 -5.1661444 2.9116347 4.461196 0.25447166 1.3678133 1.1656839 12.745484 -0.11865567 -5.635136 0.6695856 -0.34496593 4.310172 9.288813 -11.109534 -0.39916644 5.9334526 -5.052627 1.7687516 1.8885868 -0.6513219 -10.850463 1.8991255 -2.520733 2.3851843 4.7568936 6.8950043 11.104927 -0.901733 -8.135315 4.799449 -3.2178361 -7.6998334 4.8781333 -3.0638137 5.059364 7.470216 -3.2000082 5.677371 3.6941516 8.961813 0.18529707 3.76458 -0.6991271 -0.2341987 12.038805 5.282339 -7.910014 -11.320009 3.7779624 0.54408145 -5.1537833 -1.4196343 6.383258 2.2000525 -6.8951697 3.5049057 3.1643078 7.075525 6.6512194 12.020201 -1.3750739 -2.0205789 -1.0304241 -0.10143991 1.6505032 5.463518 2.564265 0.08264285 -4.7680335 -1.0447937 2.8068085 2.5584636 2.5375228 -2.7462745 1.6582015 0.24822436 3.6103268 3.2419136 -2.519944 -0.24427536 1.5311257 -4.480441 -0.4176224 0.42775846 -4.9463506 -0.3891885 6.471878 -2.3254938 -1.6590706 4.8938384 -4.1290183 3.2893069 -12.78919 -0.27112776 -3.3284724 1.8771743 -4.094326 3.5670729 3.6304147 3.146348 -4.516391 -6.0968156 5.24546 0.9356475 8.646617 -1.156537 -4.4661245 -0.062314466 -0.24483703 0.5930963 2.465145 -2.5017016 3.9621365 -0.023375593 -0.41437948 0.39224148 -3.5796394 2.659193 4.625785 3.4585307 -0.7717087 2.4618256 -0.12840573 -1.2132328 6.276582 -3.3562765 -3.1122081 -3.0108378 3.786213 -5.3659987 -0.2162342 -4.154702 5.216769 3.3330002 1.3309008 -4.0085106 6.332744 -2.3360908 -3.3630567 -2.1407042 3.994999 4.829962 4.6682034 4.3469415 -0.9748994 -2.52235 2.0835762 -4.797337 -5.0085998 -0.44467196 -1.8912053 0.38502735 6.0948176 2.5200334 2.921953 -2.369256 3.339606 0.3682134 9.17409 3.8926697 6.0273566 -4.501891 1.4343114 -10.122853 -0.007272482 2.7634068 4.41755 4.549505	3-hydroxydecanoylcarnitine is an O-acylcarnitine having 3-hydroxydecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
45480606	-5.148931 10.646105 5.061497 -0.87594557 0.5864926 -30.783728 3.912496 -2.053293 18.946787 6.5703273 -1.4822375 -7.298705 -16.429329 12.607981 8.599683 -2.8583963 9.423067 -13.91684 -38.432224 17.33001 -9.636463 -24.736498 -16.755686 -6.560436 -14.330371 4.038957 2.766392 9.667983 3.3317907 -9.581535 4.1881967 -2.5949605 4.0654383 13.732305 27.69056 -0.55370176 -8.160709 15.65564 2.5756917 -0.026411407 -17.422077 6.19217 -3.5395956 0.943419 -4.279713 -1.0265238 -1.8520502 10.23094 -0.6628836 33.270576 10.806301 -5.032931 16.079544 0.5976311 24.725172 1.4246036 -6.989571 15.951356 -6.0243993 -2.1635613 6.681746 -11.136908 1.4048187 8.885069 -9.723407 -0.100584865 6.8879642 7.6732173 -1.3038095 -12.660065 0.6813657 6.6854796 -17.41883 7.271008 0.40631235 -10.975667 -27.285013 17.582567 -0.61669576 4.6011586 -16.181387 -10.556252 -8.136139 5.107555 8.654422 -3.9206865 13.600816 2.5748272 11.790132 -5.496816 -2.9222653 -0.5040567 -1.0723182 4.9556437 -3.2943933 -6.9911895 12.748107 5.0983095 1.9068568 -6.551519 15.44813 -2.9124303 -20.812843 -0.33980668 16.07323 7.156625 -2.2640994 1.6225924 1.6460981 7.4078946 -12.33043 10.117762 6.3885493 -3.0834491 22.64183 -15.495495 -5.6021757 8.558202 16.113512 11.789487 14.154087 5.487184 -16.619835 -6.0909615 9.9273815 -30.922144 26.089588 11.850927 -20.855415 12.366542 -0.6494355 6.0664124 -20.04497 26.118832 33.21756 7.168049 7.7655325 -5.8878336 23.360926 22.062513 -12.880525 -0.59992874 5.0966516 5.801703 32.788094 -9.979271 -12.419377 24.686714 -20.417944 2.883965 13.337167 6.6396003 -14.796182 6.7194614 -0.5296984 7.812666 28.711826 14.240609 29.957132 -8.054632 -28.178564 2.8478162 -12.756108 -0.22824886 8.557967 -3.5185125 43.241924 12.65096 -17.419655 -0.99771875 13.27653 18.776375 11.363095 -2.1622858 -5.2387986 0.92321444 18.144104 19.193216 -4.7406926 -2.7849565 -17.623096 3.2233472 -15.682982 -0.0524124 0.72890294 -6.9501705 3.8402123 -11.906351 5.353383 -1.5808125 9.895721 8.5465145 4.3691516 10.605336 2.551502 10.097123 2.685885 1.2880659 3.5839674 3.5259428 2.114211 -1.8586559 8.720003 21.502926 8.016872 -0.75611156 -4.104646 1.5526397 -0.44271436 12.017604 3.3308225 -4.347868 -12.0719385 -6.28873 -8.596638 13.052921 -1.9291626 1.0471805 6.0878763 -9.443478 -3.529268 -2.2865014 -0.19720514 14.448824 -6.2545805 -15.408106 -15.122708 4.470917 7.714919 6.8545756 0.44025785 4.032899 4.6677046 2.6934617 -4.545105 1.7719702 16.368687 -1.4912268 -21.586569 -10.088683 -5.9081717 -2.018306 -2.0906177 -3.1994092 13.349305 4.3051705 3.2991471 -10.995335 -3.7405634 -5.3356566 5.7468677 5.143969 -10.664598 10.664182 10.384094 13.503988 0.3993132 -22.375362 -9.54363 7.5441546 -12.53469 -8.239066 2.9567552 -1.8885537 2.809697 -5.224011 10.814751 8.141014 15.823645 -2.4247417 1.7700632 -0.8781693 1.6188201 1.2262136 23.057459 20.655176 -2.81782 -10.081779 10.92346 10.263232 -0.274939 -5.013767 4.05723 1.6838653 14.534084 -13.612581 -9.906327 -7.2325897 19.323427 5.706121 6.2904754 -9.80603 26.807606 -3.3607109 5.4523473 -23.192669 -3.8794894 -6.681328 11.920828 5.3807206	Alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc is a branched tetrasaccharide consisting of an alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc trisaccharide chain, to the central rhamnose residue is also linked alpha(1->4) a D-glucose residue. Derived from the Shigella liposaccharide O-antigen, it has antigenic properties. It has a role as an antigen.
445806	-13.161572 20.687305 -13.007497 -3.4207575 -0.9181103 -40.090477 -8.106203 1.2667122 6.9728146 5.753405 11.638525 -30.709578 -11.865281 26.197422 12.682176 1.6709371 16.304358 -5.4957275 -57.94975 22.577847 -21.942705 -37.66555 -13.557703 -19.19934 -10.961577 13.249729 -1.584631 30.236315 -3.2900913 -20.614935 3.0215504 -14.192257 17.557314 33.33632 25.584545 11.068945 -12.654686 12.7433195 -5.627242 -3.4702694 -18.647985 11.78475 -2.5246365 -18.50041 -8.26343 -14.43882 14.430443 3.1583273 3.4217012 38.41032 19.173553 -10.762563 24.451838 12.469299 18.143023 11.120569 -19.979961 5.811542 -17.960676 -7.9648137 2.0771658 -5.9156466 -1.3559949 22.643602 -15.277599 -5.68899 20.687347 26.558815 -5.908514 -3.353785 3.0265038 15.522886 -24.385424 -3.7571077 0.5163998 -22.356127 -39.38709 38.06877 29.943615 30.540451 -4.2473803 -21.333347 -5.032101 16.030043 8.90532 -9.482153 9.83294 -6.2348313 38.335102 -13.665097 -6.9935193 -15.000491 -5.5268507 9.097318 -9.861821 13.944317 10.754186 7.6327357 -15.1572895 -8.593666 14.249381 -26.509928 -40.847862 -4.242679 38.180176 6.3430514 -3.979186 -15.079751 1.3698734 23.120142 -23.3211 -7.806145 -10.098074 -8.076962 40.721725 -22.38533 10.069742 1.0482082 18.437002 30.733622 20.40711 -0.16840355 -32.599823 -10.267285 36.314518 -48.009075 46.87554 22.622454 -19.44219 23.036945 15.723297 -4.9215293 -42.284252 30.699453 55.670105 20.59136 7.931525 -11.2397 33.32307 36.585323 -12.810008 -12.553484 -1.3025429 19.193521 48.944977 -25.632498 -18.523905 28.820034 -37.69519 0.37801462 24.537369 -1.9334573 -56.29164 8.343006 -4.250182 2.274469 49.36334 9.975125 17.878696 -33.752747 -27.21568 3.383325 -28.776716 -10.643096 18.924126 -14.273536 67.37637 28.75822 -31.804255 -25.222834 -3.047856 24.299116 30.250315 -12.100349 -1.2264503 -15.577801 23.132141 26.69688 -14.578661 6.6404963 -7.0220346 -1.121842 -35.37234 -15.903316 17.02143 -14.147107 -16.095879 6.646871 14.491476 0.70728713 29.116749 11.522424 7.7039948 4.719905 -14.836673 3.6449056 19.667418 -5.323553 -1.973999 -0.024606109 5.466524 -29.91995 18.035809 34.257153 8.357604 1.5274163 -1.079032 -8.549012 12.311499 13.306046 3.6775358 13.748348 -1.4317995 -14.3633175 13.3727045 15.552061 -1.4116354 7.5839458 -4.0228825 -9.860239 15.702119 -37.343475 -18.59359 3.8904521 -30.91957 -22.502354 1.8327633 -13.077265 4.4235096 -2.04634 11.593704 28.502687 11.14122 -3.7793615 -8.810885 0.9198689 12.253857 -0.53144336 -14.207357 -14.937341 -0.90726745 -17.373043 -17.881124 5.1284604 4.9074187 -12.313095 12.055779 -4.766764 -10.714877 -5.133192 22.860497 24.669203 -8.56017 16.173412 -8.312693 15.732595 18.737072 -30.159456 -3.3366756 -10.976454 -13.508028 -21.804092 -20.16888 5.4861856 -21.80877 -4.853108 7.927458 11.457393 19.10446 9.200623 10.089828 -15.63164 -0.4492429 29.817293 41.71897 -4.899876 11.746615 11.591597 3.5779715 -2.6628213 -39.460545 -25.74786 -12.763358 26.033785 29.217493 -27.149897 -8.154417 -1.5190505 40.28352 3.6370227 8.074271 -15.537374 44.00078 -11.228633 7.9076834 -33.153698 12.609657 -8.735309 9.141419 19.17357	Chloroeremomycin is a complex glycopeptide antibiotic that is isolated from Amycolatopsis orientalis. It has a role as an antimicrobial agent and a bacterial metabolite. It is a glycopeptide and a disaccharide derivative. It derives from a vancomycin aglycone. It is a conjugate base of a chloroeremomycin(2+).
560189	1.4515597 -0.48754516 1.3044004 -0.8140088 -1.8393153 0.7981113 -0.5751227 0.45086706 -1.6127248 2.8920417 3.4367886 -1.9671359 1.8422066 2.693962 0.10311991 -1.2101297 3.7239144 -0.21616296 -3.8493795 0.5422553 -1.9785526 -1.3561242 1.3050523 -2.9137824 -2.7810519 -0.45004034 0.116028935 4.4771757 -1.8018504 -2.1037865 0.54967743 -0.34892872 -0.26377636 3.8593578 2.4769258 1.6146687 1.0681711 2.1332867 -0.5376954 1.0575757 -0.19905508 -0.47730112 -0.43082374 -2.5933971 -1.1582346 -0.62103885 1.5359731 -0.9204987 1.162723 1.7406136 1.9301711 0.00965631 1.7568547 1.0990059 1.096674 1.4438748 1.1238817 -1.2714187 -1.1901723 -2.2243443 0.85323614 -3.6052032 1.4907051 5.1242146 1.9946537 -1.1005788 0.9072475 -1.1539135 1.7544403 0.5372974 -1.1658075 -0.49713787 -3.3791072 2.1627913 0.22169034 0.71728694 -0.9893785 1.896193 0.88037384 -0.13509199 -1.1435803 1.0569739 0.49752957 2.6386108 0.60561556 -0.76421255 1.215319 0.16888043 4.1847687 -0.77486795 -0.036851183 0.7779527 1.7509652 0.40848616 0.74494547 2.1697717 1.7261103 1.4860076 3.2351131 1.2413037 1.2890491 0.8293973 0.25471482 0.64839506 -2.6755779 1.7644858 0.1365918 0.6915893 0.42370456 4.1811132 -2.2565627 -0.9774836 -3.8022418 -2.3680642 -1.2473878 1.0231568 -0.5104259 1.3518139 1.5060565 0.9296867 2.0912406 0.42827472 0.4893338 -0.16015215 0.26137382 -3.5730655 2.417204 1.9074956 0.31900558 4.2494197 2.6914196 -1.8208102 -2.949299 2.0958457 0.91407037 0.71328276 0.41894555 2.719854 3.3912914 0.9467661 -3.3560996 -0.12882313 -0.9449719 0.9517215 2.8965492 -5.4830737 -1.5778118 2.0445874 -2.4535303 1.6906412 -1.0371914 -1.399389 -3.390225 2.7787473 -0.69701695 0.57432836 -0.14697416 2.8474004 3.7234313 -0.6277252 -2.4529676 0.78904945 -2.3094025 -2.407579 0.5019958 0.6938336 2.9255583 4.198586 -2.7887876 0.3490159 2.9111795 5.040783 -0.68197477 1.2122792 -0.19200103 -1.3123076 4.186187 3.1320512 -2.3196306 -1.7866297 1.5232997 -0.11731387 -0.5699433 0.62486327 1.8600616 -0.088312894 -1.5395513 1.2792791 0.40248138 0.97052187 -0.5706593 2.301476 0.27300584 -0.86321557 2.8392785 0.8559926 0.22695878 -1.1148646 0.8793369 1.3867563 -0.31756997 0.06733373 0.859874 1.3072398 -1.2593044 -0.047872968 -0.79124695 -0.62180597 0.5294667 0.4649724 -0.5204412 0.19923872 0.80612373 -0.93888825 0.49445328 1.6528455 -1.5128789 0.9962168 2.0529218 0.5060657 0.24258408 0.13034771 -1.4112413 0.97794014 -4.4099474 -0.43124962 -0.9617117 0.5110536 0.3860065 0.11116611 1.6798975 1.974513 -0.0039112866 -2.4061692 0.73905075 0.9670425 1.7454259 -0.4324306 -1.0894423 -1.4446579 0.24527058 1.2823925 2.1144204 -0.83744216 0.60508287 1.2817112 1.1684666 -0.71017265 -1.6756738 0.36705935 0.39189178 2.1652799 2.1835914 0.507627 -0.5685458 -0.9654867 0.6162612 -0.89396197 -0.89050114 -0.6341727 0.31951392 0.7555086 -2.5427077 -2.306715 1.716769 0.2595343 0.9663674 -0.94424254 2.077673 -0.04309705 0.22929464 -2.5261388 1.0462303 0.6150173 1.9646343 -0.8981024 -1.7828804 1.0207351 1.7276454 -0.51922905 -3.3709626 0.13629581 -4.183775 0.99865985 2.568736 0.859764 0.2212777 -1.5674748 1.6031779 1.9251732 3.0467784 1.490326 3.7477775 -2.4350324 0.12859824 -3.6496124 -0.58749855 3.0937357 0.62074876 1.5877341	3-methoxy-3-methylhexane is an ether consists of a hexane chain substituted by a methoxy and a methyl group at position 3. It has a role as a human metabolite. It derives from a hydride of a hexane.
5281953	-4.3867517 1.3474119 -1.6471475 -2.0163448 -0.31526813 -9.117905 -5.7051225 0.98354995 1.4207934 0.9379216 10.2208395 -10.873919 -0.023176193 15.79563 9.739671 0.35004774 7.5950356 -0.35662028 -15.035663 7.1523685 -2.9041483 -7.2794847 2.2601416 -5.952372 1.7220639 -1.0540164 -1.4517826 10.554306 -2.9915247 -1.7743925 0.9368272 -1.2171147 5.5721426 5.131412 1.4120518 4.853106 -0.5047168 2.6277452 2.278103 -2.9221187 -0.21331373 2.08399 -3.17146 -9.658419 5.288377 -4.3050494 9.025686 -6.1725655 4.36191 9.170983 6.674809 -1.3793705 3.4813685 5.4228754 -1.275206 3.9509356 -7.357295 -4.2548 -3.8882418 -2.9016185 -4.8234873 -4.2102804 -3.1108053 3.0622046 0.03925547 -3.5246177 2.1309967 2.7348075 -1.1406751 6.231927 4.753818 -3.2812684 -0.8024268 1.8978472 -3.5762198 -5.4712205 -8.879226 14.000719 9.83089 9.098522 -0.21409199 -6.274232 -1.1049898 0.13278955 2.364315 -0.99411607 -2.7424593 -4.296905 12.995481 -4.6703434 -2.4667819 -7.348748 -0.022561729 -0.6657061 3.903462 1.8399873 2.8190117 0.6579579 -3.888381 0.32493988 0.36144724 -10.226531 -9.298826 -2.9602435 5.6872 2.8400934 -0.15334056 -6.355292 3.2961338 -2.0174782 -6.256765 -0.9503229 -3.5247536 0.09955357 8.671584 -4.224299 0.2779343 -2.5611455 3.1484873 8.38716 6.5204797 0.7888663 -5.3931103 -2.9690244 9.189722 -8.354383 6.6414247 5.5582848 -8.089547 2.6929898 2.6563005 1.7678736 -9.697328 0.939878 12.727157 6.8543844 -1.739896 -3.8088515 4.9884987 10.182547 -5.23014 -3.5072467 -3.9398646 5.93915 11.369184 -7.900152 -1.8619691 0.122396365 -6.6623206 0.90738183 9.427774 -2.7628157 -17.373943 4.0183334 -4.821673 5.484024 7.8903265 1.2540262 0.59951544 -9.158486 -5.0981364 0.91650754 -1.8155302 -3.7548196 12.489687 -4.8181443 12.575519 6.4002175 -2.264228 -5.406163 1.2183044 3.7430317 7.0993795 -3.4752874 2.0944707 -0.46483773 4.933846 2.478615 -4.913037 3.5412655 3.8150787 -2.5595477 -9.853125 -4.4984097 5.0209813 -3.9107893 -6.568218 4.7603197 0.49462777 2.689381 4.066226 -1.584126 1.9407048 0.9908651 -7.563993 -0.14964664 3.9795551 -4.018296 -1.6135246 -2.6968684 2.8592799 -7.6928763 3.6565278 3.8726473 -1.1695088 -1.2027192 -2.3172655 -1.5444763 4.5789504 2.793964 -3.2643085 6.4491463 -0.5868872 -1.2459968 4.4908876 0.7958011 -0.9007786 6.571241 -1.3783729 -4.0406885 2.729374 -8.581481 -5.6448936 -0.90371007 -6.0188828 -2.7933078 9.219815 -3.5897646 1.6853505 -6.5953355 4.834646 10.325718 1.8786168 -2.602695 -4.8711977 0.30976453 -2.909816 1.0457873 -0.7679517 -3.6933343 0.7400384 -6.4524655 -5.282178 -0.4370709 3.2222643 -1.3634901 4.0920057 -1.1569078 -2.3430934 1.7084607 -0.15468973 6.0411677 5.476284 1.05267 -4.206568 -1.6631494 2.0264165 -7.3419228 2.405003 -6.4833183 -0.95044017 -7.491806 -5.6701202 5.873342 -7.832173 0.52438486 -1.1017232 1.3925602 0.4225243 6.08229 5.2667933 -4.3644867 -0.16293724 12.380814 10.840521 -2.0051744 5.7435756 5.9027886 3.8500273 -1.8022615 -11.258337 -6.992832 -7.7815037 7.0236464 8.155739 -6.5613656 4.7047443 0.014514193 8.583847 1.7804223 0.54646206 0.9246738 8.874792 -2.8348951 3.0126388 -5.3160343 1.7324476 -3.2490964 3.285905 5.063807	Syringetin is a dimethoxyflavone that is myricetin in which the hydroxy groups at positions 3' and 5' have been replaced by methoxy groups. It has a role as a platelet aggregation inhibitor and a metabolite. It is a tetrahydroxyflavone, a dimethoxyflavone, a 7-hydroxyflavonol, a member of 3'-methoxyflavones and a 3',5'-dimethoxyflavone. It derives from a myricetin. It is a conjugate acid of a syringetin(1-).
439443	1.0035973 14.10537 -0.8296545 1.4931712 2.532402 -20.835836 -0.3201549 6.390715 11.788885 5.3757243 4.190422 -8.5606575 -7.219925 13.9034605 2.8478591 -2.7442093 6.3993287 -2.6555533 -25.824472 11.76772 -8.72879 -13.740969 -11.980039 -3.1768537 -10.644964 1.876184 -1.985367 8.796718 -0.7330962 -8.278492 0.69882715 0.9923777 4.0334177 9.000485 17.118837 1.2059326 0.56691074 7.073107 -0.28999323 -4.6709065 -8.591219 7.263974 -2.839783 -4.2918186 -9.286378 -0.97688234 3.521527 2.283884 -0.15435839 10.692493 12.336127 -3.2752898 7.8921275 3.7119513 12.48484 -1.678855 -5.0514245 0.022925243 -7.92666 -4.273879 4.5458455 -5.8609715 4.2150693 7.873973 -6.49657 0.40572572 3.6821601 6.042259 2.8971472 -3.2630153 2.040648 5.3147283 -14.117284 5.9308352 0.6103097 -1.9534094 -15.473695 12.313538 2.3874204 4.908575 -5.8087564 -8.933735 -0.7246673 2.2242188 -0.36092025 -1.6533175 11.4509325 3.4686196 9.394153 -7.755882 -2.8530455 -3.78029 3.0875397 1.5516312 -5.7946124 -1.118326 10.715199 -0.2700477 3.3021696 -2.803752 6.9809785 1.4168643 -13.998909 -1.17327 7.487269 0.36610413 3.4711268 -1.2153035 2.5882213 9.536945 -10.61652 -1.2030022 -1.7041456 -2.4786413 16.234793 -5.1745114 -1.5776644 0.021242507 11.891828 6.885485 10.807402 -0.78974235 -18.753237 -2.3932703 8.31737 -15.7765045 20.145779 10.242183 -7.4447503 12.910998 3.88789 5.123355 -14.09287 13.427008 24.872736 2.779921 10.432835 0.6562141 14.032477 15.245923 -1.1230354 -2.6729445 0.9244283 6.143643 21.800112 -6.0957885 -5.7579865 19.153717 -14.924151 2.035279 13.770256 1.4176658 -19.381496 0.9148686 -2.9996562 6.4422545 18.193142 11.267788 14.686784 -9.348793 -10.709019 0.43680662 -16.16345 -2.5327604 4.931459 -7.4495244 28.749094 7.100089 -10.493342 -3.544393 8.395153 8.071016 10.542151 -4.4714994 -1.4255022 -3.1473875 14.174934 6.1436996 3.925541 4.967524 -7.2801256 0.22010191 -8.515084 -3.4003553 5.7880154 -4.0763264 2.3183258 -5.7954893 2.736267 -5.597213 9.818837 4.763752 4.5823617 1.5569485 -2.4825392 7.4957795 2.941602 -3.7902334 -4.1291723 0.20972794 -3.9877467 -7.564428 6.9446745 12.807029 7.4376044 4.425157 -0.26242238 -4.091423 6.301549 8.676461 3.915422 1.568327 -3.994617 3.1419544 -3.6380544 7.91698 0.24578045 6.0938096 5.7029276 -5.3269577 -4.0495644 -13.339407 -3.2553618 6.061524 -6.204161 -10.519117 -7.912908 -2.4889603 3.8668878 -3.1949272 2.2875051 6.7320757 2.276032 2.6579738 -5.6731224 -1.0651418 11.882743 -2.1439605 -6.6512794 -6.532043 -0.36198688 -5.2413874 -5.359014 -1.6911772 8.202721 -1.3730627 1.4670119 -5.97419 -0.32950187 -3.981347 7.0717344 5.3594494 -0.58442366 5.018617 3.8735147 11.119229 -0.51453453 -15.256178 -5.526159 2.1778998 -6.4904156 -2.8135993 -2.4706805 1.0824473 2.202634 -4.6891766 4.9370546 2.1416547 3.9782848 0.16217235 1.7473408 3.3606558 4.681269 -4.4062424 16.08259 10.504698 1.7305384 -9.589356 2.4274683 5.1739826 2.8412807 -8.641156 -3.401539 2.0196514 6.8834596 -11.380237 -3.2033527 -7.523301 7.8580666 0.2427799 0.8233823 -7.6578608 15.72291 -4.8287325 2.462606 -12.025682 -3.562301 -0.5682261 3.0984778 5.7752504	CDP-4-dehydro-6-deoxy-alpha-D-glucose is a CDP-4-dehydro-6-deoxy-D-glucose in which the anomeric centre of the deoxyglucose fragment has alpha-configuration. It is a CDP-4-dehydro-6-deoxy-D-glucose and a secondary alpha-hydroxy ketone. It is a conjugate acid of a CDP-4-dehydro-6-deoxy-alpha-D-glucose(2-).
114835	-0.9392541 1.1379993 -1.3871725 -1.2582206 -0.37304366 -2.577006 0.175404 1.3653005 -1.4444064 0.4305541 1.3844497 -4.231193 0.30164233 0.052690614 -1.0273912 -1.1092682 -1.0892098 -0.36830166 -4.3792224 2.2796962 -2.7448046 -2.175029 -1.8814617 -2.2146559 -1.2102399 1.4866841 -0.43215546 0.44520953 -1.2940774 -2.5518756 0.26675743 -0.783008 1.3251898 2.4600298 1.8596635 1.2321339 -1.2265171 1.8754386 1.069979 2.7152162 -1.0999101 -0.18784504 -1.5230366 0.15390883 -3.2894497 0.9663557 -0.1756655 0.61415315 -1.6066768 1.6588056 1.4885452 0.50104785 -0.4308618 1.2356253 1.5199059 0.31662592 0.61908835 0.3345049 -0.35416698 -1.7231392 -1.0002035 -2.2554455 3.0440469 3.3518963 -2.5588849 1.8999183 1.0794914 1.426068 -1.0698817 1.057869 0.96087235 2.2908115 -2.7681746 -0.6619673 -1.3720063 0.008527622 -0.9124356 -0.36673838 -0.19156022 2.2913532 -2.23805 -0.74603134 -0.5954067 2.400598 1.1542757 -1.6776496 0.287782 1.5249981 1.4275951 0.5026468 -0.93189585 -0.10262339 -0.53702354 1.4317054 -0.7126794 0.9668403 0.6764781 -0.77695554 -1.3657491 0.32945058 2.068676 0.9317726 -1.0621461 -0.9449217 -0.78357875 -1.3941563 0.05290687 1.1778483 -0.59419996 0.8242994 -0.54270774 -1.3079225 -2.2034423 -0.26843077 -0.25421408 -0.47481054 1.6625953 1.1003261 1.4948523 2.0614133 0.25775468 -0.031410597 -2.5435798 -0.061643794 0.13571022 -1.0143764 3.2818248 2.6654322 -0.39819613 -0.5452673 3.132027 0.43118376 -1.4757215 1.223584 2.2133138 -0.67560756 -0.5579115 0.4052852 4.57058 -0.6206425 -0.7551893 0.39678118 1.2815397 1.9532474 3.6633022 -3.4583583 -1.7173402 2.3035603 -2.2662218 0.87370396 0.43051457 -0.5232442 -2.906437 0.7340794 0.16193794 0.9830413 2.7784307 2.0008993 1.6449752 -0.44741344 -1.4008728 0.4649661 -0.86592776 -1.8515862 0.3908326 -2.7749817 3.848154 1.6594249 -0.1495325 -0.07969323 -0.89915293 1.2043008 0.9736717 -0.30416274 -0.1502685 -0.8091618 5.1774592 1.691048 -2.4087265 -3.9866571 1.8294761 -1.2349181 -2.0089483 -0.53976065 3.4588275 1.5845032 -1.806855 -0.94205296 2.1087847 1.025419 3.534188 2.8277066 1.0686901 -2.5830648 -1.0508741 0.8740248 0.21727908 0.7594159 1.0742031 -1.5120282 -2.2602007 -0.4008561 1.1674094 0.41348067 -0.16934624 -0.5965261 1.2544758 -0.016507348 1.9340653 1.208812 0.79629993 1.0988669 0.08590347 0.62621826 1.7715293 1.3002423 -1.9790748 0.58771324 2.27182 -0.09095041 -0.99704695 1.008897 -1.6545466 1.4306564 -4.4327316 0.2071828 -2.5878873 -0.21553898 -2.6399605 2.200677 -0.4880736 2.5805671 -2.252071 -1.7855144 1.4294095 1.0279236 1.3514061 -0.3634159 -0.25594905 -0.8382429 0.53261214 0.06801361 0.5466337 -0.048295915 -0.12739474 -1.6926776 -0.75529957 -0.9827837 -1.7330647 0.64223135 1.9966347 1.5441248 -0.4970583 2.123042 -1.0374575 0.74063987 2.146427 -3.0314586 0.72491854 0.42161822 -0.37598222 -2.1325727 -0.39183635 -0.64686865 1.3816401 0.29943365 3.294134 0.85032797 2.2795525 -1.2398751 -1.4701985 0.55185807 1.4223462 1.3366437 2.3250928 -0.71477216 -0.24347988 0.09804988 -0.7772523 -1.3085004 -1.9926839 -1.124872 -0.64551264 0.53462434 2.9243627 -1.1290699 0.45080394 0.68156725 1.3938552 -0.49031216 4.3727584 -1.473948 1.2901832 -2.077882 -1.3257138 -2.427965 -0.4931323 0.98521245 2.0845835 0.7566436	Se-methylselenocysteine is an alpha-amino acid compound having methylselanylmethyl as the side-chain. It has a role as an antineoplastic agent and a human metabolite. It is a member of selenocysteines and a non-proteinogenic alpha-amino acid. It is a conjugate base of a Se-methylselenocysteinium. It is a conjugate acid of a Se-methylselenocysteinate.
164521	-1.7039045 11.119659 -4.0191813 -5.958489 2.5117352 -12.792344 -14.333602 5.1469574 -8.051113 4.391316 9.15423 -9.312584 -2.1797073 9.951539 3.8633368 -2.7458115 3.3753753 1.278366 -14.979384 9.322963 -11.777559 -0.5147435 -3.4337773 -11.142862 -1.0033263 -1.353348 -2.044436 13.163286 -5.5137763 -7.5078773 -3.135872 -1.420198 2.735949 7.789509 1.9581811 6.9075055 4.0130696 7.1814175 -1.9800856 -0.38308567 -8.237397 0.7826532 7.7020864 -1.3590759 -8.87574 -4.10064 11.712823 -7.4090734 -3.6270378 5.9531817 10.156198 3.1283903 7.319831 2.2706847 -4.2499027 1.2291733 -5.1720457 -3.5473046 -9.0942335 -1.5864124 1.9581391 -2.5024772 0.7242015 6.8170824 -4.711079 4.478939 -1.9972832 -0.8259105 0.15247023 3.791587 0.4563779 5.8704653 -2.0007393 1.2422929 -3.430849 -2.9966445 -4.4930124 13.213554 9.571029 12.691308 1.1662781 -7.1329637 2.5990386 3.3913062 -2.2025301 -6.499484 2.4492412 -0.34429854 15.577406 -3.7610545 -1.4306996 -11.122695 -2.3635485 3.8285596 -1.1625704 4.5058184 -3.3189952 -2.2344105 -10.576552 2.4121482 -4.672919 -4.2139635 -11.007749 -4.306506 3.6712253 3.0945766 -3.557113 -6.3333488 0.33357358 5.674417 -7.549751 -6.816438 -4.8007164 -5.324126 10.038206 -6.597065 5.1064315 5.691437 0.81535316 10.713769 2.4661436 -1.5823777 -10.577133 -3.4176948 11.744243 -10.692664 10.858025 8.598123 1.146605 3.0472758 9.437406 -1.2184365 -13.313479 7.310297 10.177071 3.6118562 -0.19842872 -6.939756 4.8256645 5.3013654 -5.461301 0.86010927 2.8515983 5.749469 16.865662 -10.170172 -6.3830686 8.49038 -9.867104 2.7200139 14.158272 -9.738862 -12.002088 1.0809096 -1.2589054 0.69371045 6.7362394 1.5912349 5.6771603 -8.714169 -4.325982 -2.5906546 -12.484651 -3.1554618 2.4973125 -7.061539 20.154848 5.46906 -4.6117992 -3.501852 -0.2106688 -3.3603806 10.696796 -2.2675383 4.661068 -4.8996334 8.522364 1.561615 -11.991544 -2.8417087 10.742325 3.6207905 -7.794717 0.23775338 8.941174 4.3543634 -7.8831863 3.9130993 -2.100601 1.9539175 16.246964 1.1187053 2.044985 -4.2531576 -7.9167852 -3.6208258 5.835214 0.7625152 -0.19644399 -0.8665111 2.2118394 -14.131046 6.05826 6.8739 5.1839266 4.87447 1.7394786 -2.486739 8.505969 8.460785 -1.8662443 8.145739 1.4566302 2.8707845 8.884459 2.0763836 -4.5653124 -1.4703926 -2.8539245 -3.7679195 4.670449 -13.050899 -10.884752 -3.731532 -10.783938 -1.6805335 5.65158 -2.180022 1.8740194 0.25506726 1.500583 11.283529 4.102832 -1.7236845 -1.7720523 1.7501276 0.6068938 2.6407604 -1.9119188 -1.381583 -0.90606654 -9.71658 -6.415949 1.5328956 -3.7948682 -4.0483165 6.8075233 -0.73776746 -10.595513 1.7939523 5.829693 9.430682 7.723784 -2.3592553 -7.8024845 0.9327839 7.885513 -7.795361 -0.97657144 -8.374069 -2.6466928 -2.9156892 -5.860941 5.5182652 -8.031773 -4.9785233 -4.5400248 -0.051863924 2.8804643 6.9508963 0.18846214 -3.4763598 1.1943599 12.338077 19.427822 -5.6254334 0.6879567 1.8162558 -2.8380847 -4.20307 -13.519402 -11.103757 -6.155993 8.894447 7.2574825 -5.4687047 6.313876 -4.0429916 8.608519 -1.4504746 6.140884 -0.24597967 12.969633 -7.118154 3.2896218 -8.856653 1.1044511 1.6796178 3.7354991 6.494009	Bepotastine besylate is an organosulfonate salt obtained by combining equimolar amounts of bepotastine and benzenesulfonic acid. A topical, selective and non-sedating histamine (H1) receptor antagonist used for treatment of itching associated with allergic conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains a bepotastine(1+).
11123673	1.6678399 4.29781 0.5596979 -5.3157325 0.8533486 -7.531116 -5.0775275 4.725963 -5.322363 6.181461 7.6512747 -9.532041 2.7711167 -1.2405814 -0.17547646 -6.505026 -0.45027217 6.509938 -15.021482 1.8227963 -4.954852 -2.7755 -0.25734064 -14.738877 -3.7698684 6.6256957 -0.64696664 11.328814 -9.291152 -7.3612933 -0.31868917 -4.7780576 -2.1551034 9.359989 9.430451 7.254366 -6.8449855 16.310461 -2.2652833 5.911275 -1.8335493 -9.345177 0.6087281 -0.55464804 -12.792848 -0.2635014 -0.555013 2.2233167 -3.2237165 7.5886903 8.74848 5.8936563 8.445935 8.356896 2.4808664 -5.867465 -0.4548015 0.5089372 1.1119713 -5.8715973 -1.5689114 -12.476895 -0.44889665 15.147054 3.6493435 1.8714257 0.84606826 -1.9862578 4.4493303 -2.4419138 2.9284213 -2.0177567 -4.531161 5.070995 -4.0287585 -0.24989119 -3.5938916 8.989887 4.230091 5.672021 -5.3532953 -1.5918182 0.31769305 12.604279 0.3566059 -2.3736522 0.14412722 3.8211894 14.624837 -6.5852795 2.489847 3.9985886 4.2622976 -0.6101582 0.09082836 -0.7847671 3.7251365 -2.6711893 3.9704292 9.533191 3.7469194 5.8992586 -7.0692363 0.7019844 -9.471597 6.665539 0.105100304 0.60031325 3.549373 9.982333 -8.830725 5.4072704 -8.4746895 -5.0639834 0.9693278 1.2188833 -2.924131 6.7194066 5.643729 13.557529 14.232016 2.975896 -5.94539 -3.1240473 6.7860436 -16.438099 11.120598 11.423816 -0.65514755 8.056809 12.494828 -9.972708 -3.4671502 4.4514985 7.8257556 -4.1516147 6.6783223 1.8608204 14.227847 0.62223434 -8.556245 1.9727062 2.9904053 3.7274973 14.506473 -15.234621 -9.201249 12.874773 -8.653241 0.056014877 3.21715 -4.536798 -5.032416 2.6247678 -3.2684443 5.0965295 4.7068257 10.686203 15.525965 0.99116224 -10.487631 3.7887588 -6.312101 -5.2291427 7.592863 -0.23529127 7.6733503 10.55768 -5.153685 6.0685635 4.912716 10.447876 0.47117716 0.10043541 -2.051594 0.17493355 17.509869 6.0131783 -13.8825 -13.492214 0.3508569 4.839059 -5.3648705 1.0287014 8.722172 7.681628 -3.4086075 0.097614735 7.512295 9.484678 5.4589 15.071586 -1.2738174 -0.66952574 0.113324635 1.3482435 4.0344977 7.914108 7.144252 0.49918836 -7.335549 -2.3821785 5.7719674 4.1831055 3.1599834 -6.855526 0.4394441 -1.094642 2.3763587 1.158184 -6.264862 1.1832675 5.1392784 -9.878664 3.8863976 -1.1512117 -6.347092 -2.8991601 9.308827 -4.4236155 -5.2889147 6.8108697 -7.1916456 5.6189303 -19.202967 1.5829897 -7.0038743 1.291873 -5.5818896 9.923425 1.0032178 6.143961 -4.9239826 -3.239299 0.6477958 0.65260756 13.032004 -0.052736826 -8.793732 -2.0868254 -1.4205412 -4.667227 3.5299604 -2.3195653 0.73201984 4.0268855 4.8839774 -5.054611 -6.621741 8.3100815 6.356198 0.23643896 -0.16246858 3.7509074 0.8113332 -3.7741354 8.361545 -9.130499 -7.16437 -5.164572 2.54202 -6.2864585 -1.2483544 -5.213548 5.188613 -2.610469 4.126495 -5.4911103 8.484822 -2.932954 -5.0051365 -5.702813 0.55012226 8.634066 4.3691797 11.815725 -3.648409 -2.2400727 8.994579 -7.433818 -8.9219055 -2.2761104 -4.8317957 -0.2824281 12.276929 3.7737525 2.6814878 -2.5339239 9.801708 8.339762 11.797633 1.2270311 9.52205 -2.0308905 3.8053253 -7.4351354 4.4643373 0.34090057 7.2384434 5.9497414	Callysponginol sulfonic acid A is a carboxyalkyl sulfate that is tetracos-17-en-3-ynoic acid substituted by a sulfooxy group at position 2 (the 2R,17Z stereoisomer). It is a conjugate acid of a callysponginol sulfate A(1-).
90657214	-1.8485258 3.4848614 0.6199195 -3.5839586 1.6591365 -9.005358 -3.2536278 2.870589 -5.7147384 4.7607617 4.7916293 -5.5531583 3.0098846 0.39084676 2.5418944 -3.5248044 0.010338604 1.1676043 -8.189831 5.6691623 -8.000347 -4.636473 -3.8159556 -9.998854 0.20507981 3.1741612 3.036553 6.3704214 -4.6147814 -6.624753 -5.340525 -4.7255087 2.1588192 4.567317 1.7901139 4.890785 -0.16131799 6.711454 0.34162602 7.826236 -3.1919875 -2.883724 1.0507652 1.5833492 -5.805524 -0.95653784 5.529406 -1.1896336 -3.2008164 4.67604 7.820259 1.380439 5.8017883 4.823344 2.9539614 -3.4665306 0.5684737 -3.4512258 -3.7924795 -1.008689 -0.8782293 -2.9872148 1.5719588 2.8735754 -3.9857416 3.3785381 -1.4796188 -0.5987013 -1.2734028 1.8776063 1.5367508 5.358761 -4.3767734 -0.8522931 -3.6398253 -0.58717173 -6.2291408 0.07467691 1.8316548 7.632891 -1.3616805 -4.2825556 -0.63715595 3.9150906 -0.0678193 -2.404082 2.1319227 2.1278186 2.0936263 1.0835184 -1.5510848 0.9614575 -1.0955217 3.6245494 -1.3723707 0.40280214 -0.56876194 -1.5704376 -5.951792 -0.31218022 -0.80584645 0.8199485 -5.9051037 -4.2749476 2.3969808 -2.1586435 1.4273094 -4.105825 0.52126294 4.5365386 -3.1055844 -5.253971 -7.066375 0.21956697 4.577712 -4.396269 5.1240644 0.96071374 2.502616 6.770214 4.5892987 -2.2814846 -5.5354896 -1.744069 6.0652847 -7.0000067 6.972382 7.030569 0.9274679 3.9242818 9.669254 -1.1204286 -6.3278093 4.9131775 5.0507793 0.23857749 -2.4310715 -6.19537 6.9311495 4.6965246 -3.674921 -1.0338463 2.7450895 8.725604 12.735803 -6.9147644 0.40443504 3.4897661 -7.524548 3.5407093 6.022395 -1.1165781 -10.346162 0.15752934 -0.6532589 -0.6876033 5.597953 2.2006903 4.62994 -6.005187 -7.0355954 2.345621 -3.222948 -6.6000614 4.932003 -7.5226493 8.423436 3.9258096 -4.2977552 -0.0609888 -4.006082 1.9433452 4.9556923 -1.5445669 3.7403002 -3.041547 8.08526 3.7675931 -5.3107767 -7.4889092 11.382242 -0.5977396 -3.4638515 -0.60916233 6.0570197 0.23913246 -7.830765 1.263185 1.2453791 3.2550066 10.116292 4.1700134 -0.105620585 -3.0425923 -9.5590515 2.3212028 2.7920613 1.400991 0.8156328 -3.0355742 -3.969351 -9.86223 3.772448 2.975809 -1.2671403 -0.20521167 2.9767928 -0.46686882 6.655317 4.054387 -1.9930574 5.8728127 1.772337 -1.2236547 6.2268114 2.445959 -7.0520067 0.442981 0.8299467 -2.4857724 1.2546893 0.17465994 -3.6404774 0.0071926117 -11.273591 1.1709968 2.2884939 -1.6193637 -2.3381903 0.7253065 0.06663852 5.756185 -1.9172657 -3.1347551 0.6657045 -0.37816963 2.5989995 -1.211445 0.66147876 0.71257854 6.2029066 -3.593805 -2.6326776 -2.3985198 0.98836935 -4.5888 1.5871398 -0.22159886 -5.1771483 5.717084 6.445221 6.252139 0.55674446 1.0738747 -5.445806 1.0758214 7.286879 -9.365596 2.1667032 -4.630589 1.6777152 -6.0382905 -4.8077497 -1.1280639 -4.138429 0.70921856 3.1413 3.3340085 6.4913354 0.7715077 -1.6057768 -0.123154595 4.791506 11.84412 10.0624695 -4.7727 3.0462873 2.5175562 -3.1332803 -4.292175 -6.191693 -4.714332 -6.3768787 3.0191844 6.847885 -2.9045787 3.7474554 1.1234635 6.7235827 -1.736206 9.649339 1.4804807 6.2970033 -3.5276232 1.4329699 -4.629699 1.8569152 2.3489356 6.3964896 3.0871572	S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine zwitterion is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is a tautomer of a S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine.
5280776	-2.1876016 3.3912742 -4.4224615 -12.496447 -6.9571857 -6.4798565 -7.3534656 5.9246545 -5.4352617 10.774862 11.648707 -10.959206 9.287468 9.438869 8.89809 -9.018496 8.681301 0.88797045 -20.964079 -5.754901 0.5186292 -9.279884 -3.604759 -16.024927 -4.0132823 -2.2632601 3.710226 25.450531 -7.935808 -9.635414 -1.4740671 -1.9465684 6.0679116 5.160971 11.645555 9.168731 -0.27003482 7.4496584 1.6527861 0.10884241 7.2143893 -3.120021 -0.73896533 -13.538881 -8.979912 2.1183848 3.2690506 0.09480548 -0.8939738 10.197713 12.07176 -5.8046384 12.756829 14.262978 7.216654 -2.983685 -7.3984737 -6.1111684 -2.7483163 -9.927357 5.161508 -10.271043 -0.28404012 15.546477 -6.523815 4.0515156 4.7621975 -4.251689 10.126659 2.5790384 8.814601 4.8132787 -15.003433 2.9012847 -6.0931606 -0.55459726 -12.012798 7.180698 9.779049 -2.6422935 -8.178787 -2.1788867 -4.4285235 5.9232855 3.773139 -0.7459347 -0.7192518 -5.0613985 12.856008 -3.4425666 -2.912438 2.9282718 13.054925 2.2475932 2.1206064 0.22968802 8.431621 0.16643389 1.8718642 -2.9302197 3.5633502 -5.29731 -13.423161 -7.254847 -4.53774 7.1955175 -1.4609823 -5.153698 8.310739 5.285596 -4.9681606 2.5768807 -16.771154 -3.1787078 -1.9969071 -7.0866 -3.9791043 5.625691 8.043824 19.0933 13.286615 1.6340663 11.679064 4.6213307 5.4462757 -22.217003 13.887963 13.700572 -4.8084073 12.1160145 9.853725 -1.6953927 -16.982347 8.346413 15.886229 -0.42470983 -3.3312469 3.3576992 26.8493 16.005363 -12.553215 -0.8360338 -3.6662588 10.639932 11.339851 -34.92732 -5.0642157 3.106525 -21.15891 4.354279 -4.6851726 -2.6972034 -26.399673 10.729492 5.157321 -0.9363687 11.377478 15.429432 21.741385 -11.650089 -21.954838 4.7979355 -2.9000769 -13.748854 8.275933 -3.9288397 5.7740564 16.507166 -11.038914 1.7351036 5.7904816 13.702055 1.2715145 4.916468 -6.5980363 -4.5661893 17.506117 14.302369 -10.42634 -8.01661 3.7026355 -0.6808625 -13.791496 -2.787118 14.0450325 2.7405686 -10.694573 2.8421493 0.8131784 4.9134836 2.4956787 15.479889 6.622469 -4.638093 -1.0657634 1.7337968 11.182789 -0.2705927 3.714347 5.2273226 -0.4929853 -2.014572 7.2828016 8.4424 -3.0596433 -4.019085 4.488495 -6.6550756 6.27257 2.10644 -10.263036 8.621933 1.2900863 -13.897869 9.293748 -3.483306 2.727646 0.03975129 11.680623 -4.4616313 1.6641424 11.060432 -13.524829 6.827513 -20.207586 8.510335 -2.236539 3.4243922 -0.35811433 1.8142755 3.68319 7.453134 -6.561968 -10.127077 3.9313307 3.054416 3.3447711 -7.270058 -6.1486597 -11.543529 -2.1127367 3.3061528 -1.4420677 -4.7628636 -3.48072 3.5807266 2.3602777 0.23314315 -6.7091584 12.649916 5.0198603 1.5359478 2.992415 1.9201127 0.16577424 -5.5892954 8.674896 -10.2949915 -2.9728193 -6.94101 -3.3772311 -17.701586 -8.99945 2.2865856 -3.440075 9.906814 5.3870387 5.9262285 6.145098 -1.8007568 -5.5940166 -5.309045 6.490643 11.526519 4.2328167 7.2980647 0.84384817 5.25413 6.657744 -0.98038584 -19.831192 11.8239565 -11.123864 0.034897834 11.8566265 -4.4546947 0.6336478 -2.120524 16.86724 10.382107 12.858038 5.8390164 10.796598 2.2347624 -0.10006887 -10.344113 4.4005523 4.828714 5.60686 6.0435123	3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid is a methoxybenzoic acid and a monohydroxybenzoic acid. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hexaprenyl-4-hydroxy-5-methoxybenzoate.
70678783	-2.3492515 2.650127 -0.48862308 -3.244756 -1.4770815 -5.0781994 -4.7039323 2.255202 -3.0246687 3.0683615 4.505355 -4.374649 3.796329 5.930902 3.9670932 -2.6129797 1.093385 0.83297396 -8.797372 1.7356604 -4.332631 -4.132111 -3.6211138 -6.659183 -1.7250531 -0.6179472 0.7357539 8.040049 -3.063733 -3.4976342 -1.5273384 -3.721417 2.357953 -0.04008031 3.4338377 2.775537 2.0595958 3.1792 -0.748411 2.2867498 0.045939952 -1.8997912 0.511939 -3.8761876 -2.631228 -1.8321961 4.8246193 -0.50128555 -1.3297837 4.8111277 6.6276197 -1.4338893 4.794249 4.4312043 2.653727 -2.471771 -1.367009 -4.011542 -4.7685285 -1.9209628 -1.4633664 -0.94136626 0.9508496 3.2159967 -2.8639143 3.719993 -0.3890457 -1.7241275 1.6432235 1.9351193 0.9212457 4.332786 -4.7664013 -1.0916498 -2.63823 0.5105777 -4.8011637 1.6556631 3.7356613 4.7200785 -1.0014479 -0.14537835 -0.24160251 1.6454668 -0.85810584 -1.679569 2.936242 -1.6870534 3.860552 1.3988013 -1.5019447 -0.91280735 0.89361537 0.030762076 -0.22336605 2.3308604 0.7996068 0.87027204 -5.0353627 -2.0292232 0.60513353 -2.6158264 -6.751705 -4.043667 1.6727561 -0.14019342 1.9594738 -3.7709336 1.5672188 1.5056373 -0.028905388 -5.1754293 -5.3771067 -0.95254827 4.7129593 -4.1960087 4.7519803 1.3830851 3.6013775 6.6133595 3.675795 -0.54822916 -0.8488755 1.5687935 4.1410666 -7.4255023 5.50915 5.9986115 0.94220954 3.4831243 7.9902554 -0.25319493 -8.565828 3.9088671 6.938879 2.179976 -1.4752808 -3.3000522 8.062395 6.148692 -4.859063 -0.7991967 -0.33970097 6.2693377 7.4280605 -10.282286 0.98528564 0.0027757362 -7.8411293 3.3046477 1.6878908 -1.1375363 -14.064651 1.4890223 1.1709988 -1.2818115 6.2860885 2.5072963 4.111413 -5.166073 -4.947245 2.8522782 -1.2689216 -8.190749 3.9673076 -4.9319963 4.256217 4.7485466 -3.0807679 -0.66301215 -1.6191535 4.296528 2.6858232 -0.2801172 0.3553357 -3.6973975 4.934552 4.6720243 -4.192562 -6.53096 7.8815994 -0.9098292 -4.0753074 -1.7836355 6.008404 -2.450661 -6.753464 3.480021 0.6197102 1.8734065 6.569991 4.7085853 -0.045292884 -1.4547876 -4.2133074 0.5946674 3.066869 -0.74315464 -0.37075937 -0.86709553 0.60960203 -7.056968 4.2027464 2.7240162 -1.7104666 -0.21733795 1.976013 -1.5442498 5.4686913 3.4131432 -3.303496 5.2150345 0.7315691 -2.2096667 4.634726 1.2278253 -2.4771173 2.344032 0.9760914 -2.4858582 1.7185918 -2.195182 -4.967643 0.47811708 -8.888044 1.0621979 2.2232215 -1.7938359 0.863307 -0.1695498 -0.0029209703 4.874723 -0.420701 -2.8912976 2.1041002 -1.120754 0.8154666 -1.7738266 0.39875987 0.08075845 2.4360702 -1.8579084 -1.4645452 -2.694348 1.1855845 -1.910372 0.8849249 1.9581517 -3.3606074 4.2114954 1.7497231 5.019169 1.83043 1.7794365 -4.3687854 -1.9181799 3.8523352 -7.5752783 1.8140987 -3.351452 -0.28886086 -4.084017 -4.627733 -0.00729974 -5.166587 2.5318754 1.2227123 2.4458954 3.1847582 1.2531848 0.87174815 -2.0051186 1.2896394 9.636955 7.9415417 -3.733087 4.8863897 3.5435789 -1.1614268 -2.3093271 -6.732491 -3.152307 -8.394993 3.707795 5.827191 -4.816908 1.9791615 0.70790017 6.5711546 0.39257306 6.9016366 3.180972 6.2440276 -4.205182 -0.79066837 -3.36503 -0.68866134 1.6320015 3.573808 2.5439346	4-(3-methylbut-2-enyl)-L-abrine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-(3-methylbut-2-enyl)-L-abrine. It is a tautomer of a 4-(3-methylbut-2-enyl)-L-abrine.
85	-0.5158987 0.842052 -0.9518825 -1.3606699 2.4350088 -3.4105427 -0.11744714 0.5869101 -1.969439 1.0898918 2.0016956 -4.170173 -0.3022531 3.3620386 0.66486883 -1.1719186 -1.4227357 -0.9915957 -7.1308713 2.1220627 -1.4503051 -4.8105283 -0.18422578 -1.9477112 -2.2958915 1.9147598 -0.020777896 4.1284184 -1.0145618 -4.5029173 -0.34882802 -2.570323 -1.1146172 1.837725 1.7458944 3.9718177 -1.2736305 5.843336 0.47119302 3.3610232 -2.3044236 0.06384842 -2.0405087 0.08720358 -4.815392 1.2069162 1.8983141 -0.61848485 0.8767538 1.2942667 2.2240443 0.030416608 3.0842927 -0.6582477 3.0276048 -1.3383244 1.6466143 1.1574632 -0.3190433 -2.9142425 1.1238183 -4.259367 3.4895346 3.1328516 -1.1422737 1.2670171 1.5762974 -0.06134467 0.5968141 -2.0066304 0.30767316 2.0884233 -2.6034245 1.9436278 0.39726824 0.9532947 -3.5688484 0.9616496 1.1020043 3.494935 -1.6347548 -0.25933596 -0.45441628 2.6005363 1.1662352 -2.425277 1.5442863 1.3874414 3.5524585 0.48389876 -2.5157611 0.30922478 1.89158 0.019686908 -0.6619496 2.3411927 0.9635917 0.54784214 -0.042845458 0.6842721 1.138952 -0.41615176 -0.6371499 -1.4821376 -3.2517228 0.1243442 -2.550261 -1.1217161 1.4852419 3.5051913 -3.4467518 -1.1864165 -4.6734357 -1.1084039 1.997755 2.9914663 0.45025355 3.3454943 0.43729958 1.7344966 2.7266333 -0.14000632 -2.0164843 0.07223399 -0.14034483 -6.7676697 4.5685015 5.9402776 -2.0230474 2.1994202 2.889328 -1.4226371 -2.5449347 0.48501825 1.6341608 0.80621475 0.03361185 0.112975374 6.6940446 0.27717453 -3.1389792 0.859801 0.08372721 1.7074441 5.486931 -4.697721 0.29869062 2.4815695 -2.5836864 0.4873712 1.4344032 -1.2881107 -7.175625 1.6202022 -1.2109537 2.357829 1.5265554 3.2812333 5.5765743 -0.71017444 -2.6631055 3.620034 -1.2353992 -3.1862082 2.3315446 -1.9043636 2.5812037 3.7815444 0.1279246 2.4534662 2.5655375 4.9744163 1.9677057 2.7192533 0.20555519 1.2264992 7.712228 2.3651714 -3.4097223 -4.019105 1.6465329 -0.13611034 -3.4732807 -3.5401025 3.425533 1.2178828 -5.5398364 1.8555455 0.6575745 2.5636184 5.6791706 5.2164116 0.18215439 -1.90962 0.5074467 0.30848977 0.9403452 2.7591562 1.524388 -0.10497044 -1.6468403 -0.49252006 0.3468236 -0.27591074 1.8643751 -0.045171767 0.9529518 -0.99104196 2.732785 1.3844298 0.2749611 0.8793471 -0.25872058 -0.9281043 -0.42110205 0.9056703 -1.6484659 0.8660697 3.246727 -1.6725068 -0.55321395 3.1658292 -1.1158525 1.1369658 -4.454284 -1.6659377 -2.2821224 2.0306528 -0.092713706 1.3437485 3.686492 2.3291526 -1.4402761 -2.8715477 2.7658408 0.25419003 2.6935167 -0.13402319 -3.5243583 -1.2173028 -0.9132544 1.1513635 1.2208011 -0.6602342 2.4010384 -0.5959153 -1.5952994 0.6306205 -1.3587623 0.07865903 1.4778644 3.8602972 -0.29732993 1.310099 -0.7476296 -0.64200556 3.0206802 -0.38472039 -1.0813411 -1.4031059 2.1506343 -3.1368876 -0.49684235 -2.2652435 2.5577376 1.8792745 2.0670369 -2.7884848 2.6541932 -0.82849336 -1.6313335 0.16670957 1.8308053 2.9318297 2.9038892 1.3456085 -0.9653108 -0.884192 -0.30258018 -3.4196734 -2.0677116 -0.055673804 0.4407722 1.1762034 1.8897128 0.15278852 2.2289872 0.023543911 1.2611368 -0.9755693 4.3025618 1.0253061 2.9959383 -3.0796704 0.5134175 -5.545203 -2.0977414 3.1572456 2.9396977 2.566839	Carnitinium is a quaternary ammonium ion that is the the conjugate acid of carnitine. It has a role as a human metabolite and a mouse metabolite. It derives from a gamma-amino-beta-hydroxybutyric acid. It is a conjugate acid of a carnitine.
70680259	7.335652 9.883439 -0.33708853 -5.9982395 -5.829136 -11.597308 -8.698683 -0.35758188 1.5474601 13.559372 14.936297 -11.579994 -0.91603297 19.088549 7.291684 1.0775174 20.24539 -4.0649915 -18.139238 10.991432 -7.5802326 -20.144089 -12.416494 -4.053668 -11.068184 2.8091404 1.4040848 22.695812 -1.8371301 -10.179674 2.287883 -0.49264657 -2.1359038 9.036482 17.163279 0.18035272 -0.07340624 9.846 -6.431197 0.7393418 -10.217447 7.5534506 20.18203 -7.1302004 -3.4560463 -5.5949955 3.0220363 -0.94583553 -4.492591 8.620392 12.700297 -7.360974 5.977503 1.660489 2.9643455 12.065918 -4.5493617 12.279295 -1.4958138 -0.429394 8.481324 -8.246253 -4.844364 19.969034 -6.5167494 -2.3638225 4.0356054 3.7338428 4.1592035 -6.206848 -5.007728 2.8619153 -12.634069 -1.8099002 4.95088 -7.1921563 -6.9218254 19.782066 8.15304 11.714027 -5.575604 -5.0706162 -0.8004085 11.029831 4.114317 -7.8539457 2.8468559 -7.919135 18.769228 -5.156354 4.10705 -3.849035 -5.221351 5.191245 -2.4217448 5.688045 1.7170275 3.778936 -12.311354 -4.4205155 4.3930225 -14.764715 -11.651635 0.4136171 8.134996 9.772604 -8.284899 -15.367558 -2.221965 11.376118 -11.771486 4.2662625 0.7270521 -3.7955747 14.941594 -10.412801 0.79839873 -0.41129985 9.799936 13.733148 5.1664495 4.849609 -7.4979753 -5.261827 16.78825 -19.42262 13.724602 7.353631 -6.087862 11.764294 2.267595 1.7016735 -19.899454 4.686246 18.417217 8.55155 3.3582397 -0.658193 18.246279 14.085167 -8.128552 1.2942387 2.5912318 8.333392 9.92187 -16.025198 -11.1944275 8.985988 -10.383084 0.76842487 -3.268684 -3.128581 -16.425219 6.200702 7.0831847 -0.6870955 10.079362 9.063168 13.649696 -11.085042 -8.7036085 3.756207 -7.0983167 -6.2046566 -10.702365 0.43918157 19.151863 7.351203 -11.184314 -6.895406 2.984303 11.616688 3.439673 1.686527 -3.3406825 -5.544169 4.1818376 9.308545 -6.0482697 3.784622 -2.5510685 3.2094014 -15.289237 -1.6337855 10.049276 -2.0812268 -12.79598 1.643174 1.411598 1.0598786 16.849072 7.552588 7.013342 -7.7075624 3.2486005 2.3423164 16.346684 -1.9362899 3.294102 4.4795065 3.7457004 -2.235664 9.930742 14.643948 4.1552305 2.8224256 8.676215 -3.4788213 8.852471 8.997719 1.9006847 2.1756728 -6.9634557 -11.13044 7.1917105 3.1189005 -0.7862825 -4.611015 3.4066672 1.7412208 7.1546774 -6.653835 -11.59453 1.196945 -5.9036536 -11.02908 -3.9251938 5.3631206 3.022654 7.827492 1.553339 6.0584607 6.4392796 -7.745821 -0.42516154 3.3600378 4.825786 -1.1380517 -6.618875 -16.377728 -6.4046674 -0.32653376 -7.5744324 2.3058972 -5.409244 -4.36364 -2.09732 6.1588793 -6.5137677 -6.4531703 4.216354 6.7458906 -5.6244016 2.1776865 0.92078984 10.679518 9.091837 -9.750594 2.0036836 -2.3343766 -13.269173 -1.6822809 -10.657124 -1.4565873 -9.899236 -6.11072 6.2936974 -0.7811794 7.6443086 -3.6589189 -0.096824706 -1.6015761 -4.1644955 17.731987 10.505176 -1.5559483 -1.8901317 5.976064 -1.8748865 -7.1055336 -19.50041 -6.506287 -3.5584795 4.5853906 0.7535138 -10.652988 -11.288949 -1.5997703 14.524827 6.2306433 7.137863 -3.9266043 21.498304 6.6835904 -6.170795 -20.764454 3.4167767 -6.8743668 5.019867 12.71294	3-O-trans-p-coumaroyl actinidic acid is a pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of the carboxy group of trans-4-coumaric acid with the hydroxy group at position 3 of actinidic acid (the 2alpha,3beta stereoisomer). It is isolated from the roots of Actinidia arguta and exhibits inhibitory activity towards pancreatic lipase. It has a role as a metabolite and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid, a secondary alcohol and a primary alcohol. It derives from a trans-4-coumaric acid and an actinidic acid.
439804	0.86600924 3.0443285 1.6565799 -0.09431665 -0.40444362 -6.8341637 -0.45975718 0.29008088 4.012153 2.2972846 -0.0662737 -2.1574204 -3.1183095 3.736448 1.2359161 0.13349777 2.6398454 -2.371556 -9.274862 4.359439 -2.2092872 -5.69086 -4.15114 -1.6362159 -3.8204663 0.97810704 0.7056855 2.98389 0.7387175 -1.8443546 0.8218661 -0.35780066 1.3576745 3.3899 6.9012737 0.053344946 -1.7664268 3.1770124 0.10156227 -0.6282394 -4.900852 1.2832417 0.67467916 1.0876548 -1.2253361 0.6009652 0.27349746 2.4533806 -0.22336619 6.5920687 2.0931032 -1.9625471 3.4292054 -0.34577978 4.3213186 0.095025554 -1.3751937 3.0703917 -1.32287 -0.8602003 1.8757932 -2.4982545 0.41272137 3.100702 -1.914167 -1.2583249 1.037072 2.1929388 -0.47965246 -3.888761 -0.018957023 2.3456924 -2.935222 1.6267494 1.1174965 -2.273511 -4.927326 4.6814976 -0.47700536 0.41929865 -2.5776963 -3.002715 -1.1859688 1.135424 1.3369198 -1.2296999 4.1831326 0.10060392 3.1099377 -1.6618181 0.47134948 -0.31579274 -0.02283406 0.43091342 -0.35641906 -1.0081472 2.727702 0.97558993 -0.23774911 -2.2733498 2.5915086 -0.09646929 -4.8815207 -0.6387945 4.1897683 1.9027724 -0.8266799 0.9335482 0.31792966 1.7934076 -2.8210793 1.1940478 2.9924936 -1.0839535 5.526122 -4.0714355 -1.8887633 1.4575309 4.153406 2.6022782 3.1571388 0.8911922 -5.141473 -1.2302083 1.9635236 -6.564326 4.8192744 2.8570206 -4.5610023 3.0125034 -0.24079466 2.0512605 -4.7995315 4.7821293 7.692442 1.3720877 3.0345175 -0.43727428 4.7759056 5.104135 -2.500977 0.5400476 1.4937141 1.5012703 7.2938337 -1.6543716 -3.715109 6.1216707 -4.6570306 1.4019574 3.478451 1.6370102 -4.264879 0.55724394 -0.11569432 1.9898206 7.1127133 3.832025 6.4859424 -2.0904822 -6.666985 -0.069838814 -3.4124146 -0.7238161 0.43408084 -1.0202374 9.908373 2.8615563 -3.65771 -0.51200634 2.267533 3.9024098 2.721793 -1.2589321 -1.1437839 0.72817063 4.5990973 4.376131 -0.25818843 1.0688863 -3.3323822 0.58925945 -3.7839794 0.6132612 0.736192 -1.4692532 2.0372736 -4.0335317 0.77036285 -0.53503984 2.800839 2.5431552 0.51560605 1.2219841 0.041320942 3.9725485 0.79614115 0.5278721 0.47990936 1.4665337 1.2078699 0.19569902 2.2076752 4.2469954 2.5819316 0.07330195 -0.6719284 -0.70714825 0.15341035 3.0476975 1.8392253 -0.2567659 -3.3670957 -1.355278 -1.7103525 2.9665236 -0.2205171 -0.13306087 1.3009497 -2.870052 -0.83389086 -1.4486934 0.031740487 3.3945432 -1.2009734 -3.9147832 -4.0226164 0.6242951 1.6348956 0.405279 1.094532 -0.14409976 1.5752105 1.8000528 -1.3127806 0.2558885 4.4508004 0.21935906 -4.1522646 -2.8058178 -2.2335365 -1.4651092 -1.14665 0.54646057 3.0455263 0.90273076 -0.10417238 -1.512051 -0.83125997 -1.2818949 1.9933019 1.2535824 -2.5376947 1.629007 3.3277664 3.0364037 0.57135624 -5.419123 -3.0866241 1.0464797 -3.2323024 -1.9615521 0.428419 0.41488516 0.078377604 -1.9957956 2.9188604 0.26672456 3.2690365 0.06489442 -0.021543905 1.1194001 0.24029014 -0.8623052 5.780043 5.3199043 0.4540909 -3.0239055 1.6427418 1.5692173 0.7341549 -1.7141476 0.8256054 -0.31550673 2.5868993 -4.2447796 -2.9804714 -2.04806 4.3560867 1.6139504 0.55556595 -2.515846 7.2602725 -0.21600251 0.9924417 -5.877113 -0.09623265 -1.1642488 2.6947718 2.2263567	2-deoxy-D-galactopyranose is a deoxygalactose that is D-galactopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen. It has a role as a metabolite.
5460949	-1.1879241 2.8151772 0.32300046 -2.8143718 0.1678269 -5.1728134 -2.7962 1.8428068 -3.529494 1.6356845 3.9310634 -3.5573359 0.30907488 1.1512003 0.77436876 -1.4230325 -1.0254537 0.72841793 -4.0688796 2.0804725 -4.3859625 -1.5174122 -1.7189741 -4.065003 0.4392523 0.48810765 0.061409175 2.1400588 -0.9288609 -2.8229642 -1.1518638 -2.563124 0.84867275 1.2200463 0.054794487 2.5667596 1.4819814 1.2782485 0.965526 2.3253891 -2.720992 -0.9250133 1.0506766 -1.3310976 -3.191191 -0.58699286 2.9551985 -0.40211746 -1.935288 2.5532315 4.5023637 0.8601777 1.052072 1.7257087 -0.38148445 -1.0040762 -0.15785098 -1.8877388 -2.5084538 0.2809672 -0.43803278 -0.8725766 0.8691028 2.1992328 -1.824689 2.7028737 -0.3117206 -0.87125534 0.13374406 1.320348 -0.33839074 2.7856898 -1.6068263 0.25342175 -1.4502995 -0.30012563 -1.742465 1.8469142 0.49798647 4.197417 -0.21146175 -1.7776217 1.0790435 1.113576 -0.42187604 -2.1163146 1.9860641 0.107804745 2.1963806 1.1549739 0.12339756 -2.302614 -0.482198 0.72605073 -1.0179256 0.8832101 -0.85830367 0.13857058 -4.618793 -0.83192235 -0.5303742 0.022748832 -2.6294446 -2.5429816 1.1989956 -0.17382322 0.18312673 -1.7708154 0.39644507 0.50308275 -0.6823108 -3.8733058 -2.9526978 -0.6885725 2.4250784 -1.8887278 2.621992 1.4861535 1.4711102 2.2296772 0.6130956 0.042634327 -3.5429757 -0.6591316 3.256861 -3.3659408 2.4600778 4.6039495 0.70804566 -1.3028176 4.180285 1.0438933 -3.9925637 1.2926497 2.5241275 1.2478526 -1.3622283 -2.9363036 2.7628598 0.22380993 -1.1785557 0.25366533 1.4104158 3.762912 6.663065 -4.362328 0.1615526 1.2522527 -2.8567576 1.818174 4.218878 -2.3532321 -6.5366464 0.47214204 0.019830437 0.48231903 2.7532563 0.7572537 1.4128008 -2.692387 -2.1089475 0.36534607 -1.2784929 -2.833705 1.898682 -2.8738904 6.5573726 1.3688643 -2.3316727 -0.21295503 -0.5919687 0.56104815 2.8438 -1.0509137 1.6398392 -2.5433989 5.3565135 0.47564247 -4.780749 -3.929043 5.4512544 -0.10167235 -3.8322253 0.21885791 3.0278103 1.2370071 -4.109527 1.1301188 0.011235416 1.1563293 4.703998 1.5798311 -0.027028032 -3.263382 -3.793412 -0.06921305 0.86620075 1.260771 0.7347242 -0.34262353 -1.9355564 -3.480846 0.29679382 1.4862072 0.08745131 -0.0408196 1.780719 -0.8642039 3.2579896 2.5402303 -0.034382954 2.87835 0.3632955 0.6022987 2.5963767 0.46576363 -3.6816506 0.70602435 1.547313 -1.6680114 0.8059086 -1.6666313 -2.7507443 -0.3484642 -5.2101874 0.5358669 1.3559734 -0.39020425 -1.7883965 0.9703702 0.16439338 5.117358 -0.39955327 -1.0390446 0.3522061 -0.47285497 -0.5605816 0.01989049 0.34591362 0.4870139 0.4242475 -1.231727 -1.4815972 -0.08227342 -0.1428168 -3.1019804 -0.36250585 -0.09262804 -4.403994 2.1644971 1.9484911 3.6338859 0.9950035 0.53137326 -2.230293 0.11084278 2.7902372 -3.8320248 1.2821202 -2.0201643 -0.5238837 -1.822605 -1.7390118 0.5732943 -1.9376365 -0.36052698 1.022129 0.30239737 2.6375697 1.4390073 -0.12439652 -0.34649396 1.0146433 4.1735926 6.0583916 -2.2390435 0.9853322 2.3864648 -1.7919428 -1.3453426 -3.444386 -3.281898 -3.021737 2.9717655 3.5196903 -0.90984577 2.053918 0.36127 3.1101983 -0.2587395 3.878924 0.5270668 2.7781785 -2.4438992 0.17795849 -2.5090518 0.27872244 -0.12040023 1.6235691 2.444878	Phenylalaninium is an alpha-amino-acid cation that is the conjugate acid of phenylalanine, arising from protonation of the amino group. It is a conjugate acid of a phenylalanine.
99650674	3.5335312 12.02864 0.5320143 -12.978641 3.270719 -9.131004 -10.522516 11.780641 -8.531797 5.5922422 14.273568 -17.582802 2.3659332 5.2380404 0.03382325 -9.542396 1.1231608 9.350137 -22.353737 1.4910496 -11.974656 -6.8256793 1.4251232 -23.27556 -4.78533 9.655034 -2.0784135 19.551489 -11.872237 -11.22268 1.3435743 -7.3726816 1.2146534 12.30638 10.043838 11.841097 -5.9753017 23.446304 -2.5601058 8.09439 -4.853995 -9.744294 -1.774849 -10.784761 -14.529187 -3.4728239 4.1149306 1.4914875 0.43536714 14.077454 16.39465 4.9735603 10.976419 11.611309 6.973637 -10.428754 -0.35628176 -7.9526644 -3.6247983 -3.63753 -5.4342165 -17.22013 0.22311535 19.758698 7.6667395 1.556042 0.21956216 -2.3139741 6.9920387 1.4968584 1.2578783 -2.3046463 -8.748254 9.343443 -6.834009 0.53946567 -8.4446535 17.501904 8.626829 8.689234 -9.502049 -7.421477 3.195031 8.822387 1.9509245 -0.649328 5.2759933 6.4015903 26.414833 -12.751824 0.07329928 2.7910318 7.889126 -2.161004 1.8107399 -0.36705014 5.3637223 -1.9201195 7.449226 11.593881 6.024945 0.12775749 -11.806616 -4.841322 -11.630251 8.183281 4.72638 -3.4918609 6.1005793 15.779093 -10.972353 5.4206233 -17.454298 -3.1782167 7.929809 -2.7679875 -0.3323236 4.8964987 10.645834 18.65932 20.75215 3.6050956 -15.736843 -5.1215386 12.863716 -29.416462 18.894924 20.119356 1.5172817 12.43328 21.417564 -10.092994 -13.003469 10.08096 19.172815 2.028728 3.50486 2.6039505 22.319466 6.798023 -13.474395 -0.6752319 -3.3958185 11.418972 24.557524 -26.771637 -7.9654803 18.724695 -18.701624 2.9037597 12.16499 -0.4694716 -19.954483 4.6710157 -10.828068 6.1894007 13.354826 17.953928 23.599401 -9.066546 -17.279716 2.1768165 -13.40116 -14.607033 18.510057 -1.722418 17.067968 17.875786 -10.148752 10.237691 9.542712 13.260892 2.755394 -0.47330177 -2.2446942 -3.8967075 25.45026 7.737196 -20.883547 -17.877768 6.757663 0.64497465 -11.667218 0.17415544 12.592997 6.9939375 -8.097971 6.3406515 7.7961507 12.174651 9.51078 17.92689 -4.8918624 -1.1989015 -4.739298 -2.5232687 1.9303973 9.638772 5.4363995 0.9692912 -11.924244 -8.142555 5.4224496 9.32037 2.5601642 -8.471866 -0.39477137 -0.46427497 4.47056 4.9126496 -10.095632 3.1012986 10.474277 -11.117497 3.3134243 2.6428719 -10.744719 2.4073074 12.6386385 -6.0351176 -2.69162 -0.00014424324 -15.212923 4.5919337 -33.630478 3.6444385 1.0985847 -3.5274324 -7.0675197 5.132951 3.7296162 11.8181505 -5.7078996 -12.902071 -0.76982594 2.3323255 18.665552 2.0654786 -5.7950573 1.3280385 2.327546 -9.161353 1.6825675 -4.9612536 5.873251 2.0086358 9.607175 -2.59569 -8.833533 12.400706 9.431604 2.4552014 4.309956 -0.3547946 -2.09379 -4.467947 12.027113 -15.466958 -8.30252 -13.361536 4.138154 -11.344065 -4.4911313 -2.5057802 5.03672 0.30154434 -4.3285275 -8.8947525 10.33763 -1.0159109 -5.3326645 -7.2591166 5.760643 10.199513 13.113778 14.174555 -2.5333097 -5.5543847 12.000201 -5.599488 -13.1443205 -9.400322 -8.88822 1.9338596 17.269897 4.3276052 6.6058054 -4.854355 14.205002 6.8841267 12.801991 5.949265 16.62514 -4.612438 10.320372 -14.358064 7.883419 0.13020392 5.346437 10.9579735	(S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester is a diester obtained by formal condensation of the carboxy groups of glutaric acid with the hydroxy groups of (S)-1,2-di-O-dodecanylglycerol and 7-hydroxy-6-methylphenoxazin-3-one. It is a diester, an ether lipid and a phenoxazine. It derives from a glutaric acid. It is an enantiomer of a (R)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester.
1322	-0.8956677 -0.15697917 -0.4486304 -0.75738966 1.0571928 0.5481994 -0.2944107 0.45714512 -0.8564248 0.14975503 0.72418505 0.18202147 0.6894157 -0.8658883 0.57742006 -0.365146 0.087432005 -0.98275244 -1.1550004 1.2818624 -0.9263989 -1.7439876 -1.1825719 -0.8256873 -0.48668265 -0.15089966 1.1809646 0.087307215 -0.2869745 -2.2498446 1.1539998 -0.6880219 -0.19199252 2.0954704 0.8655268 1.6936007 -0.11799758 1.3443246 0.30419242 -0.2131633 -0.2803952 0.79421985 -0.5895685 0.18371423 0.19461912 -0.58249277 0.7413845 0.049506858 0.4398886 2.0235434 0.94532084 -0.3482676 1.1231047 0.2837559 0.8237861 -0.15870959 1.4789311 1.4014432 -0.51866966 -0.6389602 0.79339814 0.4182992 2.1028605 1.0182978 -0.5445982 0.6904857 0.50180644 0.10248555 -0.84224933 0.23965585 -0.36115214 0.47496545 -2.009985 0.3292513 -0.8479827 0.3196248 -1.1240096 -0.24704519 0.6031418 1.313111 -1.2333598 0.0058640987 -0.78688955 1.937789 0.5779346 -1.5834314 -0.054883245 -0.70029575 1.3874648 0.7217418 -1.0287095 0.6031909 -0.10987542 1.8701702 0.6546835 0.5579437 0.3572789 0.07759705 0.34204748 0.17634481 0.64323795 -0.30130163 -0.6354521 -0.02953098 0.34307572 -0.2794711 -0.56620175 -1.0228232 -0.12857053 1.1617831 -1.4081557 -1.1602249 -1.4760665 -0.21205236 0.42845774 -1.1794534 0.5957123 1.1581252 -0.55029136 0.874129 0.31381893 0.060724765 0.28578013 0.08888899 1.0924518 -1.2806246 1.9998016 0.06589742 -0.15330955 1.9519662 0.83769315 0.19473667 -1.4522133 2.2223766 -0.106548905 -0.84779465 -0.96092033 -0.7226114 2.1556866 1.003695 -0.21251799 -0.90391845 -0.058930412 0.0021894258 0.5812574 -1.8792143 -0.43789917 1.4068098 -1.87466 0.22163546 -0.3024596 -0.092117645 -1.0448265 1.4390035 0.50765973 -1.3710439 0.8264353 -0.17609549 0.7885057 -1.0541091 -1.2978076 -0.6595064 -1.8022641 -0.47867092 1.2180511 0.057755068 1.2383277 1.841758 -1.2831552 -1.0257915 0.14395545 0.4600819 1.0802304 0.2528317 0.021659672 -0.44071287 0.92313874 1.7473216 -1.4275012 -1.2599175 0.18403116 -0.16979562 0.7331061 0.9925576 0.6669153 -0.17065187 -0.36128274 0.16367602 -0.051435143 0.46167308 0.88693404 0.040090695 -0.62181914 -0.033481404 0.57150626 -0.57337034 0.17032856 0.032994527 0.92096734 0.09152277 0.16127552 -0.73719084 1.0206132 1.4320259 -1.496932 -0.30965704 0.2917297 1.1011332 0.21602793 0.58555484 -0.28505397 0.47499 0.06089592 -0.31701496 0.27324817 0.9285097 -0.7799312 0.46141213 -0.6832132 0.1894606 0.35076737 -0.5145862 -0.59657663 -0.106554225 -0.39625543 -0.18199106 0.9133668 0.43408263 -0.30242375 0.98898864 -1.4345222 0.4279729 -1.1549875 -0.38620466 0.7240275 0.53727394 -0.6707852 -0.15557027 0.36294445 -0.047256067 0.749683 1.1090686 1.4109886 -0.78532135 0.14535931 -0.13244258 0.06463899 -0.52481425 -0.4344855 0.61712 0.23165396 0.6647682 1.4013114 0.49034894 -1.0057501 -0.39735246 0.82767504 -1.1063112 0.21980317 -0.120744325 0.42457956 0.20661959 -1.179502 -0.92948556 -0.29269975 0.4176584 0.53002256 1.0434068 1.5396942 0.6750483 0.37204885 -0.7102111 0.67177397 0.12519197 0.7509136 -2.183778 0.56152457 0.86017156 0.75844467 0.6479913 -1.522319 -0.6774273 -0.117672235 1.4263153 1.8616315 -0.373833 0.3855098 0.51187724 0.699972 -0.53497773 2.0891385 -0.60143083 1.3113325 -0.6648592 -0.6213379 -1.8595284 -0.7471795 0.70679355 0.069160186 0.6515032	1,2-dimethylhydrazine is a member of the class of hydrazines that is hydrazine in which one of the hydrogens attached to each nitrogen is replaced by a methyl group. A powerful DNA alkylating agent and carcinogen, it is used to induce colon cancer in laboratory rats and mice. It has a role as a carcinogenic agent and an alkylating agent. It is a conjugate base of a 1,2-dimethylhydrazine(2+).
54710054	-1.9682262 1.3967285 -2.036836 -1.5379233 -0.9051088 -4.543851 -2.1395624 3.175078 -0.69213074 1.2679957 1.3777882 -3.9229925 -0.2835932 3.3980126 2.278777 -0.2421732 1.8881191 -0.3949379 -5.338845 1.8231348 -3.338558 -2.3359945 0.16497715 -4.177608 0.2719549 -0.31594813 -1.4419086 3.5067995 -0.9601086 -2.2796886 -1.0332662 -1.2599472 2.9686778 2.1137633 0.27500147 3.0424473 0.005124405 1.3118379 0.6908833 0.8783874 -1.2640208 0.365779 -1.3232265 -3.536501 0.347351 -0.08475034 3.7664907 -1.1620547 -1.1843882 2.1681216 3.4675157 -0.93665814 1.7671983 3.8516533 0.26526517 -0.66638774 -3.1991992 -3.0043979 -1.346174 -0.1854929 -0.4778551 -0.59876585 -0.84052104 -1.3734756 -1.0813107 1.6090466 1.2662544 0.18349783 -1.0355804 2.3618374 2.100213 0.34235594 -0.8991293 -0.099630326 -2.0668862 -2.1764357 -2.3794878 1.5092349 5.246178 2.5561795 0.99960226 -3.3769069 -0.4558426 -0.34813482 0.24801609 -1.7312597 -0.37710503 0.6301119 2.9409928 -0.6925035 -0.10075401 -2.4051983 -0.41351095 -0.5271196 0.18298128 1.1009398 0.9564575 -1.8092175 -2.7491848 0.3208213 -0.34982347 -2.4079547 -3.732761 -2.0756466 1.6702348 -0.28757453 -0.068329684 -1.1299499 0.81531274 0.82034683 -1.2822376 -1.0315624 -1.5803022 -1.1715239 3.7427747 -1.1693966 1.8140646 0.33444005 2.3457506 3.381207 1.5989237 -1.3705577 -3.0696 -1.6910938 3.1536813 -2.2282946 2.5276432 3.1214495 -0.94614923 1.3917844 1.9728665 0.12738675 -5.363878 0.86562204 4.0801616 3.4393032 -0.19309741 -3.4767861 3.4997962 3.3154671 -1.8027408 -0.73561704 -1.3445045 2.0596375 4.9252996 -3.6362555 -1.4499158 2.2637959 -3.0097377 0.83029383 3.3054304 -2.6563106 -6.887944 0.23024987 0.27557498 0.040285304 3.870476 -0.20224859 -0.38681912 -1.7386156 -0.6295727 -1.0048915 -1.1803427 -0.7875347 3.3363104 -2.8952303 4.2274218 1.4551431 -2.4198217 -1.4652683 0.7901922 -0.0012539625 4.1512694 -2.3833942 1.8091499 -1.4271833 2.8352792 1.2104623 -1.3687636 0.5984428 3.18772 -1.15354 -3.4334476 -1.4606628 1.3702232 -0.59534156 -3.6747437 1.6108034 -0.22228537 0.2810766 3.5594459 -0.99633837 0.49434316 0.9257195 -4.6841364 -0.8075943 2.6605086 -1.3253152 -0.7292676 -1.1518664 -0.95730627 -4.3608813 1.5221802 2.3111641 -0.08091767 0.08155867 0.89677036 -1.6039691 2.7344217 2.288702 -2.6506443 4.309251 0.6444673 0.16291872 4.220794 -0.65704525 -1.3569006 0.8955369 1.4830694 -1.2175789 1.5697794 -3.2517447 -3.9733057 0.44310063 -3.1174774 0.30830234 3.001161 -1.4839861 1.5610642 -3.0188982 1.6849004 4.3162766 0.9664841 -0.23526114 -1.0332243 -0.93468434 -1.5380154 0.11336145 0.7172289 -0.031004993 1.142208 -3.6077702 -2.2415853 1.4407424 0.048101425 -2.465601 2.897882 1.2881081 -2.1176367 1.2163244 2.0478888 2.7174845 2.7432668 0.53022414 -2.5928206 0.17994377 2.040561 -3.3838923 1.8494684 -3.319245 -0.30568767 -1.8357723 -1.6047692 0.8353073 -4.655548 -0.25353333 -0.5423927 0.7403492 0.47515926 0.7735687 1.7637138 -0.8732497 1.6866126 7.0869985 5.7784076 -1.8547153 1.824328 2.4632301 -1.2019255 -0.55433095 -4.335477 -3.5359206 -2.732344 1.8095796 2.0753446 -3.5113034 1.3459194 -1.0927958 1.9113725 0.17592463 1.7679547 0.488472 3.6521723 -2.974251 1.6263146 -2.6686382 1.815823 0.5299772 2.932972 2.515383	3-bromo-4-hydroxybenzoate is a monohydroxybenzoate that is the conjugate base of 3-bromo-4-hydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a benzoate. It is a conjugate base of a 3-bromo-4-hydroxybenzoic acid.
44140612	1.975597 14.0609455 -3.623556 -9.167016 6.3141546 -12.869764 -21.818443 13.463273 -11.300241 11.966628 24.717396 -21.586786 -1.4239821 23.29436 14.743377 -16.61904 6.1407833 -0.5753378 -25.500372 8.434041 -18.217943 -9.634941 -1.7916007 -13.151767 -0.94109416 -0.3535816 -5.3226333 12.610174 -9.134127 -14.442319 -3.3060226 -3.860704 3.338373 11.116436 2.8609772 12.785284 0.5920975 13.623885 4.96241 -1.9926391 -4.3074327 -1.4075917 -2.0327976 -10.116442 -1.8704283 -0.35268247 22.242498 -9.658681 -0.49742913 14.785726 18.411024 1.6304582 14.51696 16.276407 -1.5493542 -1.2672218 -6.3240767 -11.799113 -13.851671 -1.237931 3.7271671 -7.6180253 -2.016203 2.3754945 -1.4929254 4.8023834 3.7734537 3.4033442 -4.8048167 7.628732 3.001328 -10.54059 -9.247647 2.3060515 -6.6832676 -3.7572875 -9.816294 19.60077 20.72429 14.375242 4.3617234 -9.293684 0.59204245 7.76147 0.31892416 -1.015572 -0.3443497 -1.5189548 20.825209 -6.0879364 -1.7305816 -12.0197315 -3.2263126 -2.5394087 4.1530256 2.7984657 5.1020637 0.32307336 -7.9025435 7.548687 -10.576227 -9.690591 -14.735207 -0.304335 2.6891334 3.4918828 4.8077564 -8.823542 7.4401703 4.9252567 -20.790703 -4.0555387 -13.550843 -5.8546457 15.516973 -4.4643126 2.6733952 4.125649 5.929142 23.608374 18.17117 -5.111965 -14.341922 -7.430189 25.430157 -18.184605 19.742905 13.687621 -2.3326545 10.0982485 14.759947 -4.0421734 -17.4931 8.671718 17.138618 10.256924 -2.0502386 -15.136646 7.4863973 16.791985 -10.5658 -6.5080633 -3.4233415 11.93671 24.217186 -11.631165 -5.490468 9.191142 -19.074165 0.04747221 21.336206 -13.732934 -29.925545 3.5906587 -8.321008 -3.6562362 8.20722 3.1569026 6.041726 -16.1321 -3.0299864 -1.1297057 -16.913658 -7.456941 24.037855 -5.959561 21.047108 13.421102 -10.529523 -7.348631 5.6887503 3.4356666 15.277443 -3.2634068 7.2758436 -4.072159 18.204473 5.6562066 -11.620875 -0.90690947 12.854489 3.3652744 -11.251239 -4.8394866 9.605607 3.059832 -18.22589 12.370445 -0.2813784 1.0416263 17.580133 -0.5599751 -5.447978 -0.9283464 -12.801964 -9.771856 5.6342306 0.5209464 -2.1137598 -2.761707 1.172391 -26.415333 5.4654155 12.655094 -4.5149693 3.8623672 -0.8500673 -5.26504 15.868737 8.415851 -12.008562 20.217184 7.855246 6.8231554 12.994212 6.2312083 -3.1363745 5.435096 -9.277212 -8.705268 2.2335083 -23.322424 -19.166483 -9.771086 -17.438211 0.030970678 21.989145 -12.731991 10.540139 -10.751844 3.3570004 21.65832 8.962605 -9.672624 -3.9619203 3.1821547 3.0340395 2.5313506 5.4026117 -3.142323 6.5320907 -16.459707 -8.084058 0.20061445 -1.9703774 -3.4498277 19.092825 -1.6916637 -14.017735 6.7861886 5.278346 14.985821 19.249891 -2.6975877 -12.040099 -2.526159 11.739297 -7.3877506 0.5243776 -26.911922 5.689067 -7.5426855 -16.602663 12.875089 -12.597337 0.10045318 -6.6116548 3.6264272 8.724663 17.405657 9.072908 -7.4362783 8.394589 23.349459 28.052132 -11.977347 11.769754 12.607943 9.782996 -3.330637 -18.102695 -16.907124 -5.943276 20.184578 18.80426 -4.550887 12.8404 -6.3749075 14.166797 0.31846255 10.849572 6.6808486 17.047535 -10.719769 10.706327 -10.414132 2.5366745 3.8560264 -1.5893325 7.2393227	Ethyl nile blue A is the sulfate salt of ethyl nile blue. It has a role as a fluorochrome. It contains an ethyl nile blue(1+).
3083938	2.4289243 2.8722837 -0.672317 -0.8291772 -3.3909523 -1.502822 1.2478285 0.16404092 -0.4336643 2.254055 2.8551307 -2.9686987 -0.88460463 -0.61276907 -2.6956387 -5.572837 -0.4571867 -1.2002286 -2.39986 2.0205827 -4.036583 0.2722499 -2.498382 -0.72351307 -1.0391898 2.1916628 1.3347989 0.60721666 -0.20690203 -3.7415438 -3.0272162 -4.567845 1.3020985 3.105054 2.1914601 -0.08113016 0.70711625 4.6553264 0.6854377 8.925351 -3.1859174 -3.0839696 -2.1846619 0.06724061 -1.5134902 2.7063155 2.2715058 -3.746201 -3.7542315 -1.7598721 4.8805137 1.1066108 4.223339 4.790973 4.4190288 2.536135 1.6649799 -0.7109936 -3.1704187 -0.3831549 4.713204 -2.3158743 0.04136677 0.80987126 -1.2171925 0.96823645 2.21964 3.369513 0.004368894 -0.808565 2.4704015 0.29464564 -5.551971 -2.2601852 -1.3492229 -2.4779925 -0.2449073 -1.8790028 3.3435173 2.1921868 -0.9460489 -5.7925987 -4.5833883 1.6498553 -0.8229266 -3.614685 -0.08804782 6.199726 0.52951974 2.3416452 -1.6210583 0.120425135 -2.5653846 0.9467806 -4.272062 3.278216 3.9956794 -0.80798745 0.47525984 -0.6368839 4.509655 -2.9557624 -4.5678005 -1.5599314 -3.8539724 -1.675345 0.19038923 1.3711296 1.9181278 -0.23499623 -2.6342926 2.1709113 1.3508918 0.24681613 2.4475377 1.1669958 0.7413457 -3.8829932 -0.7777987 0.3227528 5.387513 -3.3127484 -3.2782423 -1.0999311 -2.2965913 -1.0843849 2.7019236 2.522768 -0.8122506 1.111893 1.6776218 0.03017664 -1.4845423 -1.2537396 2.0608413 -0.24343449 4.4926476 -0.7757399 5.2622995 -0.9951937 -1.4169481 -0.43428624 0.09215803 2.5880337 4.072326 -1.8258661 -1.0542134 2.814832 1.0582435 0.85371727 1.3206674 -1.0309283 -5.9091253 -1.2902476 -0.8458718 1.3876386 5.94303 1.2235813 0.69338804 2.40696 -4.1912236 1.1447234 -2.630835 -1.1526041 2.4584177 -5.9527307 4.1788416 2.3404832 -3.3344362 1.8743999 0.56872845 -0.61110914 1.6448523 1.3399507 1.3791434 -0.41691062 3.775354 3.3610437 1.2954342 -3.8172371 3.0034099 0.03776721 -1.7466397 -1.0985721 0.46636623 -0.27077368 -3.9858074 2.820641 4.890071 1.8613918 4.2216253 5.8578906 0.13189761 2.0183036 -5.049474 1.8224318 4.3921723 1.303418 1.052107 -0.1644476 -3.7851026 -2.145908 2.61983 6.130727 -0.82454616 -1.1505895 2.657421 2.6084952 3.3131928 5.3375554 -2.5186994 2.2178998 0.28289163 -0.8754861 3.8116946 -1.9348897 -4.2490287 -0.8763803 1.9408872 1.2417121 0.20408839 -4.605955 -1.3760123 5.1876884 -4.7299314 -3.8782444 0.8954688 -0.886878 0.2052616 -0.91627413 3.3259459 3.3657908 -1.398757 2.3008718 2.392243 1.3732718 3.0886006 -0.3333434 0.085605025 1.1131289 4.078765 -3.0283866 -5.055402 0.5736601 1.9667811 -3.4093993 1.4694048 2.672705 -4.0379267 -1.475077 3.8779407 1.9303949 0.2482082 5.107949 -0.3171382 0.76967406 2.8422968 -3.4544296 2.6137874 -0.07302955 3.4184139 -1.8457398 3.441747 0.04322759 0.52911276 0.56870794 0.03740561 -1.1009611 3.901897 -0.74233496 1.1042197 2.752258 7.1476803 5.231186 4.736699 -0.69874394 4.296621 -0.14742775 -3.8897176 -0.55892813 -2.2893794 -3.1990256 -4.618392 -0.7555267 5.8745794 -4.0750785 -0.36075196 -1.1488159 -0.31088412 -0.21120024 8.890505 -3.5807734 6.3168845 -4.080485 -1.1526186 -6.171517 -3.2068353 2.193267 8.387852 -1.3834355	Sodium succinate hexahydrate is a hydrate that is the hexahydrate form of sodium succinate. It is used as an ingredient of topical preparations for the treatment of cataract. It has a role as a nutraceutical. It contains a sodium succinate (anhydrous).
1030	-0.67093533 1.5305101 0.6605952 -1.6065292 -1.2251033 -1.6827163 -0.6250107 -0.019417517 -0.40078264 0.42863178 1.1498975 -1.9219247 -0.9028789 0.6965689 -0.27974486 0.2983768 -0.11110936 -0.9680722 -3.3295891 1.0002531 -1.5752851 -1.7361412 -0.8116004 -1.3854582 -0.8072555 -0.08080677 0.267223 1.4103754 -0.2817989 -1.2544386 0.92498004 -1.327319 -1.2440827 1.076526 2.1262267 1.4974644 -1.0845497 1.5472796 -0.79778254 0.41608295 -0.5625843 -0.68503654 -0.54637134 -0.9646807 -1.0046358 -0.08085885 0.287631 1.0948999 0.15925986 2.625112 1.2112565 0.3690033 0.8904712 0.29778215 0.40775993 -0.023702659 1.2552462 0.84982157 -0.2665722 -1.418792 -0.32501796 -2.133665 1.6785082 2.2370524 -0.3662851 -0.09453058 1.6445076 0.2924617 -0.514554 0.091932386 -0.19382438 1.5292164 -1.2002604 -0.10471229 -0.89759403 -0.45488942 -0.87666917 1.5514181 0.3851042 0.9901771 -1.2575507 -0.060475826 -0.2458584 1.0204992 0.9514666 -1.1273801 1.2254598 0.749196 3.095881 -0.49403763 -0.5461736 -0.80196404 -0.24449947 -0.07739193 0.30583388 1.5192994 -0.13547768 1.1079167 -0.49386895 0.37242717 1.2111502 -0.4698065 -1.2628487 -0.95468307 0.074464686 -0.30169564 -1.1264707 1.7881317 -0.1772634 0.18388635 -0.9816897 -1.3747604 -0.9916127 -0.7477418 0.8219664 -0.6992579 -1.1739914 1.1858263 0.4487303 1.1572254 0.64404917 1.0715249 -1.6055198 0.27333525 -0.0907959 -1.2673519 1.5095143 1.9821724 -1.0684441 0.33927804 1.3950384 0.22332421 -1.6588411 0.78987867 1.7145966 -0.16398902 -0.36275855 0.46684822 3.2948806 0.417269 -1.7237421 0.038933046 -0.4532218 1.072842 2.4153976 -2.7051766 -0.7260198 1.5893247 -1.2244368 0.6330445 0.2985691 -0.34051543 -2.6666641 1.3147569 0.15280075 0.07397172 1.3667632 1.7689494 1.9423913 -0.8899706 -1.1904892 0.007311507 -0.41204682 -1.4092027 0.6154475 -0.0012560934 2.4428766 0.32681003 -0.2973312 0.99631435 0.1249145 2.0200531 0.49873075 -0.4669642 -1.2068207 -0.11896564 2.3546107 2.2055125 -1.5451436 -1.9178239 -0.59980464 -0.46968985 -1.5618207 0.64856595 1.0208591 0.1898191 0.13798754 0.62243843 0.8398342 1.1515622 0.9808287 1.9488593 -0.118676476 -0.28547972 0.5058351 0.28792638 1.0074687 0.80113053 0.41616425 0.15691148 0.3290817 0.357042 0.9144731 1.4441613 0.5613854 -0.49472576 -0.26708817 -0.466313 0.23963822 0.4846073 0.7996249 -0.264518 -0.5866038 -0.22346255 -0.6327727 0.7504851 -0.6343267 0.58038515 1.2620032 -0.7882787 -0.43742895 0.25552619 0.13485077 1.7211438 -2.0567646 -0.29221106 -0.71987176 1.1315675 -0.72267467 0.76696354 0.8025085 0.846522 -0.42588156 -0.5514406 0.91101027 -0.931281 0.77644503 0.3565591 -1.3965644 -0.9037499 -0.6684587 0.26935273 0.9421457 -0.37866184 2.187557 0.45436877 -1.0940523 -0.29662696 -0.6435341 0.3282357 1.2310936 0.6050977 -0.20127413 0.63167727 0.56829756 -1.3469977 0.8802662 -0.9125403 -0.3523277 0.86364186 0.0011350773 -0.8945087 0.1093839 0.096614644 0.549579 0.6297854 1.4251094 -0.27632472 1.2547861 -0.90693694 0.52043 -0.43938732 -1.1593719 -0.1835595 2.4395576 1.8799949 0.15001881 -0.6573249 0.38328028 -0.36169368 -1.0561318 0.36739117 -0.07245528 0.6795125 2.189866 -0.5446871 -0.82468563 0.47095764 1.6655662 0.6425665 1.2738826 -0.14880562 2.3756342 -1.9524891 -0.3393243 -2.856652 -0.99775684 -0.02256377 0.7760159 0.8816527	Propane-1,2-diol is the simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59℃) and high-boiling (188℃) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze. It has a role as a protic solvent, an allergen, a human xenobiotic metabolite and a mouse metabolite. It is a member of propane-1,2-diols and a glycol.
25245825	5.4992337 3.8698869 -3.5548012 -2.287896 -3.458696 -1.1785545 -6.3308563 1.4224824 -1.0217322 6.6920276 1.2684294 -2.3708422 2.53434 10.077859 1.8394592 -0.1366594 6.619956 -2.4451392 -2.8505723 5.8778343 -4.6502085 -5.1873 -7.0615897 -3.4091477 -4.0738173 0.95274717 1.2095665 9.610846 -0.88952357 -3.7770011 -0.2797135 0.3778979 -0.064794384 4.500005 5.496376 0.62450236 1.265787 3.4468973 -2.8687031 2.0944235 -3.4250345 2.6487925 9.518308 1.0400956 -0.2238074 -3.171789 3.4091535 -3.856659 -1.8172215 2.6744304 5.305641 -3.3275883 2.9857156 0.39782497 2.3253663 3.634593 0.4380205 2.1964447 -0.13160092 0.81111115 3.170943 -3.7142582 -2.6103778 5.290274 -2.3377244 0.9183215 -0.8155757 1.9744251 1.2720656 -0.0348448 1.8764017 4.518095 -2.6031544 -3.9386346 1.3941178 -3.5629766 -2.7762341 4.0138526 5.0182443 3.8441813 -3.3772795 -2.0337665 2.1450465 4.8437715 2.7418244 -4.670272 1.3731916 -3.4489422 9.0071125 -3.415922 -0.48706114 0.47807017 -0.77140456 3.6772003 -2.2845032 2.7031236 -0.7510882 -1.5743424 -4.2618337 -0.38777578 1.392425 -7.82172 -5.949082 -1.3891028 2.9217625 0.2711473 -4.661897 -4.108906 -1.3775225 2.6224525 -2.0339959 0.33137646 -0.35559312 0.7148627 2.49982 -3.6891854 1.7004888 -0.060956188 4.1212754 4.155624 1.1426902 0.82213116 -0.44218522 -2.2481623 3.9298837 -6.5075355 5.5006876 1.4983246 -2.2782178 5.378602 4.441281 2.5149322 -9.181328 1.8718679 6.7995806 2.360394 1.5560973 2.4125788 6.1183486 5.5379605 -2.969359 -0.5789291 -1.8194599 4.398789 1.3456146 -6.075616 -1.9504678 2.300849 -4.805318 2.1597328 -3.3588278 -2.9792955 -5.0891604 2.226071 3.133542 -2.6063316 3.949006 4.0758104 2.1012263 -2.762815 -4.6898603 1.054285 -3.9654903 -3.448022 -4.33253 -2.7401965 1.8339912 2.250982 -1.879244 -1.4183851 -1.9581969 0.47855568 1.8966832 1.5226516 -0.34678498 -1.3850507 -0.23883809 5.243533 0.4334538 1.4838693 3.85756 2.972375 -2.4855103 -0.92892206 3.9867973 -1.9996479 -5.539773 0.9844276 -0.242269 2.2848454 5.121694 3.2476535 3.0164616 -2.6415317 -2.1977017 0.22453138 3.0057116 -0.9242414 1.5927697 1.8396477 0.96334654 -3.2591097 3.869004 4.703701 -0.6590112 1.5644736 2.8601189 -1.9882444 2.4229712 5.178413 1.527457 1.6663373 -1.8180413 -0.90724325 2.738794 1.2827698 -1.2114573 -2.5566986 0.4968335 -1.5906341 2.8698769 -0.11881304 -3.4641216 1.0831387 -2.929552 -3.3839953 -0.22639579 1.1577487 -1.1569327 0.7136177 0.1116474 0.121917814 4.254077 -4.58599 3.3317354 2.9391594 1.3005494 0.37933028 0.8005444 -4.209698 -2.3544974 -1.7057935 -2.4704113 -0.13794461 -3.6843998 -2.4457817 1.1355792 2.5779665 -2.1585076 -3.9285042 0.6289828 3.8833117 1.3214618 0.9837461 -0.19321917 2.934202 5.4530506 -3.6574953 2.1702743 -1.4681351 -4.6523275 0.55962336 -5.0331054 -3.2004526 -7.6517262 -2.4256904 1.6857575 -1.3549488 1.072318 1.1214632 -2.3635616 1.4254359 -1.0508585 5.2614536 0.977541 -7.6624327 -0.2855417 0.58976585 -1.7861967 -3.7246835 -8.2889185 -0.97524095 -1.4456453 0.73292476 -0.11153799 -6.8463597 -4.2053576 0.10437171 2.0656345 2.210714 1.1901026 -0.8182873 5.8870807 0.66591334 -2.767192 -7.460274 2.2403345 -1.019124 -0.8297753 4.689693	Germacra-1(10),4,11(13)-trien-12-oic acid is a germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10, 4-5, and 11-13 positions, and by oxidation of the methyl group at position 12 to the corresponding carboxylic acid. It is a monocarboxylic acid and a germacrane sesquiterpenoid. It is a conjugate acid of a germacra-1(10),4,11(13)-trien-12-oate.
70679071	1.5020083 10.270853 4.5840726 -12.713975 2.4506602 -17.934025 -3.9004202 8.046467 -3.180964 5.357506 7.6345525 -17.407755 -4.0833917 -0.56605685 -1.1369374 -6.5785027 -2.120283 1.9526935 -24.762323 4.502673 -13.883742 -13.660817 -5.5800385 -22.051996 -8.410578 13.0799675 2.9913895 14.19085 -8.032278 -12.316505 3.6366937 -8.887111 -1.2821838 13.839387 18.137732 9.865695 -10.412791 23.541534 -4.920103 11.4640875 -9.069874 -12.908104 -2.4439347 -3.0667143 -16.941658 -0.6450303 -3.975158 9.00893 -1.2489994 20.865349 13.687282 4.704166 12.464179 7.9354305 14.30488 -9.221413 3.4343622 3.3438554 -0.94062054 -6.313626 -2.0585856 -20.961002 6.242426 21.375885 5.26242 0.7225734 2.6390128 0.37447238 1.6444387 -5.8531723 -0.5641715 2.321528 -11.963367 9.938048 -4.798949 -2.3375075 -9.18009 12.938104 1.0525274 5.2067184 -14.691014 -6.0998044 -1.5319395 11.99734 6.562411 -4.0076246 10.974444 6.660961 22.85453 -9.435805 2.24049 6.890621 6.706528 -0.73992145 2.0478168 -0.48537186 4.324465 3.0963087 5.187879 10.933308 12.01611 7.2961226 -13.081818 -2.4068239 -6.6025586 6.9629183 -0.49026757 6.163352 4.6145487 14.5703335 -10.744569 7.3102665 -10.694389 -3.505168 8.913441 -7.041896 -4.8580804 8.873782 13.106985 18.281666 20.118593 8.949138 -17.32427 -1.1468214 7.055853 -28.391571 17.685362 21.392868 -4.505386 11.233327 18.137285 -6.7996745 -11.503703 12.9963665 18.940775 -3.5804126 6.987489 2.7611196 27.995035 2.68689 -14.487045 0.8589252 2.930133 10.259379 26.251068 -26.356558 -10.622154 21.573267 -17.55538 2.8167717 8.7837515 0.32682037 -15.490738 7.950607 -7.052654 6.7247977 15.966447 19.424343 29.28135 -3.6470888 -21.533989 3.3105576 -11.873996 -13.282884 13.147969 1.3528806 22.488705 14.565135 -10.026556 10.604288 7.6768923 19.446136 1.049117 -1.2997074 -6.3268976 -1.9976099 26.391516 15.913539 -22.275978 -24.211882 -2.2626143 2.574184 -11.922669 4.4090533 12.219214 5.6577516 -0.6110491 -1.798702 9.961771 15.116559 7.692645 21.30279 -4.2205224 -0.2726249 -0.00800249 4.7876673 1.5623068 11.952343 8.43803 2.017062 -8.810932 -0.7331974 8.108748 11.624915 5.099565 -12.269248 -0.39349964 1.3281786 0.86724424 4.0684433 -2.2929606 -4.076187 2.3675973 -13.582811 -3.5352309 4.6122174 -12.364872 -0.8799182 14.975123 -8.78538 -6.1845613 6.848802 -6.799609 10.423356 -28.40731 -1.2874433 -11.688069 2.76904 -9.941914 14.815001 0.023139492 4.034241 -8.827693 -5.775501 2.613095 -1.2142421 20.512064 1.5657362 -12.265929 -1.0212007 -3.552617 -5.130539 5.3826404 -5.108865 12.122237 6.9182405 2.517148 -7.859285 -7.260844 10.0561 11.015524 0.9699855 -3.660823 7.8917336 4.590491 -1.6625532 9.17945 -16.433558 -12.830902 -2.4769416 0.6012131 -10.888659 -0.14870763 -5.3693495 9.3883 -1.148098 5.0596104 -6.6033144 16.154589 -6.8845425 -6.353823 -6.4624834 -0.43751684 3.3743544 11.191327 22.588642 -5.818717 -8.476629 12.95801 -3.1186826 -7.727901 -2.2075195 -2.9505734 -1.9206318 20.42172 2.1562862 -2.538152 -1.3586202 16.039045 10.111403 15.253082 1.7304332 18.805668 -4.681685 5.040266 -19.400105 5.309299 -1.6016035 10.213564 9.809823	N-heptadecanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
53356740	4.9955077 14.76375 5.3380527 -15.289404 5.787585 -22.461466 -2.4814124 12.748857 -5.045788 7.989851 10.932008 -21.900328 -3.2361495 -1.9962792 -2.3911557 -7.5536294 -2.2003121 6.803071 -30.817795 5.0593557 -17.624853 -16.702543 -5.0017724 -29.577465 -11.433646 18.950466 3.601529 18.25306 -11.022135 -13.198212 3.4204772 -9.477491 -0.3341741 17.119257 22.597412 12.564328 -12.102883 32.536373 -5.719367 15.719335 -11.79995 -18.102434 -4.2035995 -5.1729636 -23.896688 0.11857286 -5.495879 10.245271 -2.3792012 23.528183 19.739435 7.3651137 15.993881 11.693934 19.632654 -15.250445 3.4181328 2.8633075 -1.5152009 -8.216441 -1.4654189 -27.452791 7.4396024 29.602833 9.061298 1.8635921 0.4578811 -0.93771225 3.9408584 -6.9696074 -0.56922555 -1.169193 -15.243877 15.598421 -4.0557528 -0.11776741 -9.821457 16.385647 2.508314 4.3711042 -19.193695 -9.143578 -0.6934012 15.4385195 6.014995 -3.2140753 15.132866 8.628749 29.369287 -12.588426 4.974026 10.533681 10.864134 -1.9561561 1.8374424 -1.6707975 8.354989 0.5680785 11.325568 15.732214 17.273708 12.579748 -17.492664 -3.3157377 -11.693242 9.665269 2.244315 8.169501 8.67381 21.426775 -15.664371 12.360884 -14.121015 -3.0441551 11.446738 -8.084635 -5.18685 10.939421 18.77746 23.349445 28.43369 10.331276 -25.342392 -2.5223656 9.726386 -36.62313 22.301662 27.749508 -4.1967564 16.800861 24.745758 -9.921968 -14.266559 15.906544 26.203495 -5.087424 12.954483 2.9753785 35.261265 2.7671573 -16.973324 1.891985 3.6175964 12.282493 34.240513 -33.66096 -13.660318 29.913826 -23.314348 4.305393 13.616135 1.7548783 -19.59282 8.499256 -11.390278 10.744795 23.152784 26.549852 38.012005 -3.8821921 -26.903214 5.4644837 -18.093784 -15.608514 18.081713 1.3113887 27.878027 20.060787 -14.24993 13.977851 12.18685 26.462881 1.1899939 -0.6342011 -6.527178 -1.7249782 35.375282 17.891071 -27.779898 -29.164692 -2.6534104 2.9737363 -14.799899 4.0249033 16.915009 7.504188 0.5846783 -3.716363 13.857444 18.376574 8.911853 29.586357 -4.9447126 -1.0038145 -1.0983262 7.803197 2.040269 14.9784565 8.911692 2.3415868 -14.057496 -3.1520092 11.218574 12.649912 7.7970624 -15.373124 0.43308288 2.325812 2.964301 7.156491 -4.564223 -2.9135756 6.763742 -17.682804 -3.4139833 3.4733267 -17.756567 -0.46553254 22.044209 -11.802176 -9.17134 8.475426 -9.408664 13.823874 -38.10248 -2.5206373 -15.596573 1.5434275 -11.823177 18.144737 0.2462166 5.7932687 -12.375161 -6.3523407 0.38289353 -0.51980424 28.506632 1.0159963 -13.699916 0.82935536 -3.4197805 -7.8768387 6.436043 -6.2285624 14.9517355 8.300184 3.5510452 -10.184655 -8.72251 13.7307 13.801598 -0.35626292 -4.550111 10.356351 5.509484 -1.0458121 10.771022 -23.822733 -16.426336 -4.051349 -0.069022655 -13.347898 -0.22504273 -9.140612 13.829333 -1.5978355 6.0843973 -11.891498 20.560707 -8.501288 -9.744453 -6.8370457 1.3509898 1.7550807 11.274929 29.678347 -10.759878 -14.934343 18.02066 -5.4211946 -7.5253587 -6.1669726 -7.1647806 -4.6256943 24.129225 3.16622 0.6940247 -3.4601936 17.385698 12.023615 18.100935 0.5902666 21.355732 -3.1578295 7.3148355 -22.91828 8.9424095 -2.248478 14.413282 12.679676	Ins-1-P-Cer(d20:0/2-OH-24:0) is an inositol phosphoceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid.
11966243	0.6698542 1.1934336 -1.234205 0.7620349 -2.0284712 0.29328334 -0.3023685 0.324877 -0.6074923 1.7919812 0.8176528 0.020145603 1.2598622 0.5302658 2.0277705 -0.49761412 0.22417754 -0.5778476 -0.85411036 1.9722395 -2.3277133 -0.9387062 -1.3274863 -0.7813249 -1.2913314 0.8525561 -1.0635626 1.1028703 0.38165024 -2.301099 -1.0510151 -0.36849856 0.93710554 1.2049582 1.1272674 -0.697924 0.9894818 0.39328426 1.206655 -0.20367281 -0.98447204 0.4736407 2.5711029 -0.70755285 -0.024391979 -0.7009896 1.7408026 -1.7442994 -1.7354139 -0.08983734 2.4450924 -1.1306599 0.9874264 -0.34024662 0.88755524 1.2559687 -0.72626054 -1.1334345 -0.70535314 0.4275504 0.9726064 -0.4004969 -0.72708213 1.5889716 -1.0289159 0.96405053 -0.5319178 0.82490367 -0.2968868 -0.39381006 -0.88068634 1.7722595 -0.99753606 -0.53241676 -0.28673398 0.18627678 -0.35987234 1.40957 0.09233006 1.2452271 -0.3724442 -0.23897435 1.4488431 1.3689513 0.24831544 -1.4598507 0.46558762 -1.9903327 2.0156953 -1.1163915 0.36579037 -1.5480379 0.28852147 0.08561263 -0.3449459 0.41770834 -0.026507452 -1.1431952 -1.9669592 -0.3966605 -0.15076795 -0.9432208 -0.5633189 -0.10449346 2.0644906 -0.75121003 0.99755067 -1.2549194 -1.1658821 0.8589752 0.072212845 0.21166994 -0.59426546 0.31899592 0.56177735 0.64749026 0.8341257 -0.42992067 1.3561466 0.50361043 -0.8108052 -0.45176125 -1.0973363 0.21458465 0.5091399 -1.4930238 0.81418884 0.8851743 0.17948127 0.5985352 1.8673562 -0.15796867 -1.932811 0.096619785 1.4018382 0.568222 0.52254355 -0.6478738 0.20927379 0.53449214 0.93436444 1.557886 0.47498724 0.9526259 1.6467651 -0.63595945 -1.1000044 0.91817254 0.02400224 0.5308505 1.4276497 -1.4727228 -1.5101134 0.67542344 -1.3238621 0.8296939 0.7038633 0.88194215 -0.6729293 -1.4146476 0.29964605 -0.47811127 -0.8776694 1.1288044 0.5080574 -1.8679581 2.0537195 1.1787233 -1.6474081 0.16495577 -0.763917 -0.6818007 0.49765512 0.6464137 1.4402047 -0.51166373 -0.3191042 -0.5390895 0.06494209 0.6345795 0.6264578 0.41985792 -0.78729826 -0.8950493 0.36239535 -0.15603514 -2.8524396 1.3175182 -0.74266016 0.21965815 1.783169 0.67533326 -0.18268359 -0.36911544 0.35915667 0.050873846 1.4594425 -0.08787485 0.8547329 0.5260908 0.96876687 -1.8299311 1.347002 1.0965215 0.49852914 -0.016649097 0.13827507 -1.5004472 0.1166102 1.2610271 0.3443702 1.471883 1.231934 0.1380965 1.6926272 0.4760456 -1.3619472 1.3778043 0.44665402 0.0043887496 2.4048629 -2.5582054 0.32974428 -1.1617614 -1.7266235 -0.36806858 -0.57566243 -0.6630196 0.43672913 0.14252092 1.2651225 2.4583402 1.3606464 -0.7182154 0.22788349 0.08210937 -0.90300447 1.0391048 0.489353 -0.49709046 -0.109255634 -2.7059598 -1.4451028 0.6568861 -2.13014 -1.1063237 0.52144533 -0.87240815 -2.6492517 -1.9294239 0.40006712 0.5705601 2.8728712 1.3104602 0.8991287 1.3497888 0.75592375 -0.914416 -0.30388895 -1.2039354 -1.8921529 0.94611996 -2.7977784 0.0731398 -1.334838 -1.6540482 0.032027356 -1.5027661 0.88292575 0.6219555 -0.8432863 0.78468543 -0.4405983 0.56095004 1.0189682 -2.4356983 0.902066 1.5304567 0.03239946 -1.1471853 -0.06971088 -1.1087078 -0.95459515 1.6784194 1.6177826 -1.5617518 -1.2382725 0.8570719 -0.6607003 0.6903139 -0.5141 -0.27748471 0.9873165 -0.5085741 0.88892174 -0.41830754 1.1952682 -0.5123719 -1.0691738 0.3474136	2H-arsole is that one of the three tautomers of arsole that has the double bonds at positions 1 and 3. It is a tautomer of a 3H-arsole and a 1H-arsole.
136041710	2.2308006 9.399007 -1.6654443 -14.897555 1.69261 -12.952892 -8.072924 11.051951 -12.512371 8.74954 11.755364 -17.664293 1.395265 -2.090216 -1.5857819 -6.554005 2.9898076 7.5657306 -18.676298 5.837483 -14.059408 -10.144397 -6.82544 -23.650103 -4.902499 10.955877 2.8644342 19.766907 -8.55403 -13.34566 3.7510202 -7.978147 -0.30063707 15.520149 13.987078 9.000324 -7.09605 20.370098 -2.2413814 11.383513 -8.835866 -10.455403 2.4791005 -3.4881516 -17.118809 -2.9978766 2.4724984 0.94553155 -4.4011726 14.571565 16.40004 3.5171716 10.043863 9.919573 7.3503647 -6.824263 2.1441264 -0.5563235 -3.4573588 -4.7114983 -1.5364932 -16.236536 4.3301234 20.520868 2.0241268 4.453334 2.510042 2.1368012 3.3755455 0.64309835 -1.6099712 2.662216 -12.948081 6.689116 -5.079439 -4.617837 -6.8381486 14.717342 9.740529 10.414107 -15.989253 -8.31027 -1.1173284 15.071188 7.3087626 -6.6962647 7.9515953 3.723581 28.448133 -10.938354 1.863976 5.408167 2.1234922 4.4148707 -5.4167156 3.6942923 0.37533486 -2.8098745 1.5651785 9.473955 8.049005 -1.6047208 -16.126677 -5.4202175 -2.2592673 5.4140553 -2.7586436 -2.4439828 0.5650266 19.049292 -11.860654 3.004316 -14.848058 -0.71087384 10.149194 -7.6634407 -0.109611824 8.671765 10.5024805 19.342361 14.5600195 4.0888247 -14.963859 -2.9669821 13.775384 -27.497347 23.015533 21.547491 0.7992875 12.618763 22.446096 -6.5800295 -19.228277 14.977566 20.13766 -1.4241066 6.5006404 0.939626 24.659723 4.4181004 -10.448288 -0.8015932 0.76645154 13.11916 20.529507 -24.74523 -9.037487 20.69156 -16.978497 1.8104595 8.777769 -3.3768687 -17.414558 6.949964 -8.564473 -0.23029777 16.861689 13.222308 22.26788 -9.125986 -20.829195 1.0369929 -18.148796 -13.49409 10.0932 -7.041118 24.871763 19.340681 -10.651889 4.4312854 1.2662151 10.939544 6.0990596 2.3277035 -2.6038623 -7.3404484 21.296066 14.632095 -26.411383 -17.688072 8.542937 0.49987245 -14.880101 3.5632484 14.0453825 5.2174716 -6.9329247 6.2539296 5.608662 14.641304 14.795717 18.518814 0.1706941 -3.3801432 -7.740567 0.9999109 6.2970138 8.871563 7.1696906 3.1886797 -7.961418 -10.554837 7.010657 12.821932 2.2396996 -8.905791 6.9794607 1.3543692 2.5490882 7.931799 -2.0335357 2.0722575 10.179193 -9.952451 7.4423265 3.0874605 -14.143948 -4.8678937 8.38731 -4.1440263 1.6487421 0.508962 -12.838381 4.1148033 -30.709135 -0.06960485 -3.124654 -0.2623917 -11.940893 9.17636 -0.30237806 5.113911 -8.501807 -7.3604455 3.6680367 6.787356 12.6644335 2.2231004 -4.7209697 -0.1443362 -0.6090898 -8.662877 -3.4584162 -3.5283134 2.5602634 -1.6133177 6.9819674 -2.51257 -12.998159 8.872906 17.40195 4.7410374 1.423867 6.1783214 -4.2652483 -0.9348134 14.993512 -17.00589 -6.099088 -10.261509 0.15785968 -11.77275 -6.0078864 -2.4422302 2.2780895 -1.1710536 0.70144546 -4.983204 16.880764 1.1297933 -6.8894353 -6.392027 4.8233137 11.548342 14.187466 6.125315 -7.027349 -5.6586165 3.3348238 -9.31441 -18.108528 -7.1718593 -6.6730504 2.9185877 15.542848 -0.44953176 2.6322384 -3.0904486 13.186896 5.5810447 15.9718895 -0.43383047 16.2262 -3.9650295 4.1154966 -22.660395 10.629371 -1.3825016 8.577287 11.819284	Desferrimycobactin T is a cyclic hydroxamic acid secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as a siderophore. It has a role as a siderophore. It is a member of 1,3-oxazoles, a lactam, a carboxylic ester and a cyclic hydroxamic acid.
53630484	4.59659 15.895128 5.371017 -15.453017 5.0031705 -23.742287 -3.2542448 12.665285 -5.0969434 7.8537126 11.491867 -22.613295 -3.853947 -1.0776949 -2.2568333 -7.1783357 -2.3089921 6.1707306 -32.262226 5.7757854 -18.554033 -17.50709 -5.154997 -29.645311 -11.83262 19.229841 3.922794 18.506807 -11.011345 -14.303574 3.708435 -9.963185 -0.6323782 17.576971 23.133434 12.848743 -12.056471 32.28421 -6.333261 15.809955 -12.436641 -17.751242 -4.5730057 -5.423918 -23.806715 0.43776453 -5.3843637 10.684161 -2.6572943 24.013275 20.115427 7.475894 15.9835205 11.588113 19.947062 -14.621224 3.8279114 3.677674 -1.9107962 -8.41001 -1.3151788 -27.960966 8.346878 29.741524 8.58752 1.6609408 1.146054 -0.9190994 3.1662753 -6.773794 -0.18451862 -0.10895836 -15.711684 15.408503 -4.6429625 -0.11377819 -10.427773 16.215677 2.6948402 5.0287995 -19.270279 -9.627666 -0.5924638 15.399986 6.2591577 -4.1952534 15.638079 8.974402 29.77659 -12.119862 4.630388 9.29052 10.515174 -1.7581613 2.2760615 -0.7992233 8.275545 0.9255281 10.548241 15.541362 17.707502 12.411419 -17.836594 -4.046325 -10.931134 8.607598 1.4325885 9.176879 8.317244 20.741497 -15.6305685 11.136283 -14.367403 -3.0895777 11.829089 -8.308069 -5.724806 11.2325945 18.96325 23.422808 28.135225 10.650326 -25.970177 -2.3359542 9.851392 -36.23534 22.627098 28.500359 -4.9138627 16.651478 24.58238 -8.81757 -14.840354 16.01377 26.848051 -5.4629335 12.281065 2.4769495 35.767635 2.7961364 -17.102755 1.5512469 3.4987452 12.611472 34.621677 -33.93195 -13.339451 29.534843 -22.982203 4.2715898 13.573132 1.6843455 -20.63096 8.774083 -10.554527 10.847132 23.417166 26.647718 37.983513 -4.2493157 -26.952892 5.366395 -18.0239 -15.755917 18.058464 1.5683037 28.750614 19.193699 -14.013604 14.023742 11.859032 27.021477 1.5581961 -1.1463826 -7.0373588 -1.3654784 35.899967 18.775839 -27.575935 -29.710161 -3.23965 2.7483137 -15.523627 4.3115635 16.803957 7.200519 0.6998712 -3.8620627 14.288063 18.431864 9.090232 29.591578 -4.480108 -1.2113025 -0.6650206 8.069699 2.3122857 14.85491 8.536755 1.8712287 -13.646373 -2.5064757 11.442332 12.571761 8.50007 -14.819875 0.017880261 2.2704704 3.5425768 6.93138 -3.2344408 -3.1640525 6.341451 -16.60788 -3.7890716 4.1048427 -17.661331 -0.1667028 22.198393 -11.999019 -9.29327 8.244667 -8.920966 13.969593 -37.85865 -2.7320087 -15.74497 1.9652916 -12.215891 18.595093 0.23616242 6.1603494 -12.143353 -5.968214 1.0909963 -1.5270687 28.070595 0.9921689 -14.116494 0.14486067 -3.5022476 -7.6386447 6.6745777 -6.3665586 15.963617 8.492341 2.94586 -10.285152 -8.740398 13.802101 14.123875 0.14811355 -4.3664427 11.263694 5.482655 -0.99836147 10.782339 -23.515932 -16.29936 -3.152141 0.4872468 -13.328227 -0.4171529 -9.165236 13.584822 -1.2228107 6.5310464 -11.405821 20.986517 -8.980377 -8.901108 -7.107404 0.30201402 1.4949512 12.411785 30.09749 -10.747946 -15.172493 17.835487 -4.9575753 -7.1825714 -5.985808 -6.759483 -3.8692122 25.212105 2.880572 -0.03478588 -3.2440472 17.8914 12.345268 17.929161 0.4613061 22.235313 -4.6850643 6.7424207 -23.539513 7.9249783 -1.9068639 14.715818 12.7491455	Ins-1-P-Cer(t18:0/2-OH-26:0) is a ceramide phosphoinositol compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It is an inositol phosphoceramide and a phytosphingosine 1-phosphate. It derives from a phytosphingosine and a myo-inositol. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2-OH-26:0)(1-).
6857453	1.1975511 1.3834193 0.25606307 -2.5191295 -0.2132733 -2.6561024 -0.7880678 1.9500792 -2.2201147 1.1327075 2.4775784 -4.1481776 0.2879152 -1.1475112 -2.0561094 -2.254141 -1.8619448 -0.097005725 -3.1219766 0.6657356 -3.5467525 -2.92467 -1.1677027 -3.2888424 -0.72830766 1.8315365 0.3259765 0.994542 -1.6369092 -3.2927284 -0.2809028 -2.3341436 0.18401301 2.0348005 2.185633 1.3745247 -1.2349166 2.7023566 0.10596466 4.0085154 -1.3223413 -1.8443943 -0.14672123 -0.62331843 -3.0019124 1.0467274 -0.6954808 0.72542506 -1.055215 1.6074512 2.7243838 0.6049815 0.7021246 1.9617854 1.3720553 -0.73037624 1.6330619 -1.2515415 -0.8003355 -0.8349053 -0.7923662 -2.5966113 1.9819372 3.40524 -0.11840968 1.8750058 0.9218101 -0.012262583 0.16769679 0.103628516 0.6448982 0.7571545 -2.9409263 -0.20533642 -2.057226 0.06356267 -0.607752 0.79778963 -0.32093856 1.4475359 -2.5271356 -1.535889 -0.35124552 1.8592993 1.2554913 -1.1480209 0.6466885 2.0263362 1.8636016 -0.09970331 -0.124178365 1.3819871 -0.45245898 0.34601063 -0.8589667 1.1769135 0.7134581 -0.43686342 0.05776362 1.0742472 1.8933423 1.0787395 -1.3722277 -0.9081177 -2.1916118 0.17799279 0.60049164 -0.15894093 -0.4319661 1.6344745 -1.3961741 -0.5250916 -2.5505912 -0.22998938 1.1318438 -0.3323781 1.5345861 0.8695208 2.6143079 2.0744503 2.6057549 -0.15034893 -2.5579023 -0.6227417 0.27890405 -2.5986118 2.799131 3.7063744 0.33548778 0.17581233 4.2619734 -0.7126697 -2.0505881 1.7536179 2.3992312 0.14116484 0.536608 0.4379692 4.6860394 -0.5987102 -0.832211 0.17867357 0.18670294 2.2923198 3.7595742 -3.5743592 -0.9939297 2.6199903 -1.1307225 1.0183791 0.39608768 0.3195673 -2.9410632 0.32425293 -0.37750646 0.63319236 2.8005252 2.108603 2.381609 -0.23666383 -3.018903 0.8069269 -1.1128647 -2.9361 1.5185568 -2.724083 3.0300348 2.0032718 -1.7940147 1.3900224 0.4575885 3.0096164 -0.0853973 0.5003763 -0.23147725 -0.6890325 4.5160747 2.2309422 -2.4644947 -5.1827755 2.1809144 0.13193916 -2.2778764 0.2751701 2.397459 0.85838246 -1.3357322 0.0656794 1.8799872 2.274493 1.8777906 4.1266317 0.095172174 -1.0061468 -1.5805159 0.81360734 0.46248928 1.5924251 0.6946105 -0.86436206 -2.6634257 -0.79325575 0.89405316 1.4318693 0.24579 -0.9645196 1.3400025 0.28546685 1.3336587 1.4738117 -1.0307231 -0.27490532 0.39371872 -0.8437499 0.9541595 0.5064556 -2.2400591 -0.7852823 1.6254548 -0.10593207 -1.0157758 1.2962965 -2.031972 1.6533192 -5.601652 0.09932464 -1.6946744 -0.6581022 -2.9001088 1.6173904 -0.05911146 2.0639281 -1.9335302 -2.0151536 1.3931383 0.30015984 3.000273 -0.85374403 -0.13522658 -0.1726657 1.049404 -0.2099691 0.45740354 -0.2935992 1.0059417 -0.8743455 0.21079671 0.20945153 -1.5817801 1.027397 2.2929442 0.9731935 -0.8203124 1.5404288 -0.55113006 0.13379918 2.6079333 -2.5974472 -0.012042999 -0.73104566 0.8071728 -1.7364817 -0.27346912 -0.7706617 1.9081808 1.0830187 1.1820385 -0.15497282 3.1220465 -0.78776234 -1.3083045 -0.7030121 2.0498905 1.948319 1.9303368 0.37946668 0.66774225 -0.20279768 0.29910174 -1.2995436 -2.2307649 -1.1383806 -1.3485897 -0.026216555 3.2800715 -0.090055615 0.94093674 -0.373684 1.6424046 0.25316274 4.832323 0.8292723 2.4481633 -1.6967477 -0.17667425 -3.4905558 0.24008814 0.65059406 1.6827787 1.5554962	L-2-aminohexanoate is an L-alpha-amino acid anion that is the conjugate base of L-norleucine. It derives from a hexanoate. It is a conjugate base of a L-norleucine.
441114	-1.7902172 5.40233 -3.6939242 -3.018415 1.965794 -6.679384 -8.539225 0.9620846 -2.9800482 -0.39724815 7.6397004 -5.0086117 0.95657456 3.8889437 3.2259512 1.849292 4.1054707 0.9942634 -11.900449 4.35561 -4.656794 -4.111207 2.4942372 -6.7833433 1.5105969 -0.90905577 -1.5053836 9.19451 0.105325446 -3.5464592 -3.6272926 -3.6329079 7.028047 5.424883 -0.555738 6.2940416 3.9265265 1.6524497 2.0752058 0.16906399 -4.020655 -1.2023104 1.8040619 -7.6528063 -1.1281544 -3.0813131 7.072004 -7.644687 -2.4184847 2.9435902 6.30025 1.9392327 6.115037 3.5748625 0.3784982 4.1681023 -7.135424 -5.267716 -5.6056004 -0.6307283 -0.22994293 -0.32745522 -0.15461522 3.235305 -1.5976822 2.4111605 1.5226274 3.093761 -1.7474526 4.72984 2.4472013 5.034608 -0.6127744 -0.26122487 -3.5062091 -2.108068 -2.3265295 4.842586 8.937476 7.3885446 2.6036203 -4.8223896 -0.04558529 -1.5642717 -1.4512123 -3.2144713 -0.76781166 0.38545763 8.111908 0.24385163 -0.48057806 -6.7854543 0.3751928 3.4908633 -0.0073399693 2.9746082 -1.4125028 0.5651022 -8.595596 -0.19644177 2.9093177 -3.8856592 -7.779812 -4.357626 3.9948366 1.449802 -1.0397297 -1.6850356 0.90599144 1.9578542 -1.9898272 -5.6026964 -3.4041264 -3.1871822 3.8844361 -2.8062363 3.54307 1.7686318 -1.4936483 4.388033 2.2349904 -5.911894 -4.653579 -2.8618875 5.432153 -3.1366024 4.3519816 3.6168504 -0.63097686 1.0597932 3.684311 -1.3599273 -9.44877 5.8802495 6.282821 5.179286 -2.7265337 -4.386951 2.9322531 3.0053232 0.6907369 -0.945243 0.10896288 1.9175411 7.020076 -10.013905 -2.934656 3.2487092 -6.0165067 0.28424284 6.3318577 -3.7178006 -8.853034 1.6443851 0.9073104 1.0790613 6.678846 -0.8041087 -3.8667028 -5.4846735 -0.66819936 -1.2000545 -2.7926347 -2.2733085 3.4197087 -5.4138412 14.360177 4.970767 -5.388026 -4.075453 -3.4235716 -0.9875633 7.4344716 -2.8473494 4.0659356 -4.6876025 3.9874458 -4.3482285 -4.8290057 0.79444116 7.1783648 -0.63114095 -6.59962 -3.5273807 5.137982 0.5619069 -9.688424 3.1376333 -1.5826128 0.03461595 9.112142 -0.3333034 -0.54430085 -2.0006177 -6.9776363 -1.9407592 5.596709 -4.476448 -1.8482685 -1.9257375 1.437033 -9.7058525 2.9588087 2.4993246 1.6294847 -0.59662664 -0.20686999 -1.6850215 6.4374747 0.7144645 -5.5995116 8.450204 3.8553817 -0.47136095 6.4832964 -0.016973 -4.306099 1.0512508 -1.1285704 -1.345616 5.363099 -8.07732 -6.745267 -1.6831299 -4.817455 1.5905126 5.5014505 -6.762402 3.5735137 -3.2348957 5.6503143 8.506413 1.821522 -0.4608671 -2.815276 2.0159888 -1.2643682 0.09259105 -2.3391235 1.538929 0.015798867 -4.9360075 -2.2111068 4.0558376 -3.0513554 -3.4257097 5.2571387 1.6298107 -5.53164 1.4825162 1.2508377 5.632852 3.4813092 -2.2081199 -5.6021886 -2.4523427 3.4576256 -1.645707 2.583517 -5.314041 -0.9522944 -1.6702963 -2.6946273 3.0395117 -6.484685 -2.6140294 -0.9156169 2.1478362 1.0709889 3.104008 3.4993439 -2.9263458 1.999731 9.371525 9.58458 -6.2663565 2.906483 7.0929093 -2.5615845 0.48236513 -9.872922 -6.3040304 -4.9971056 5.0309057 0.754808 -0.4814152 3.8493707 -2.4948776 2.2797232 -1.8382666 2.3506472 4.512924 2.6188745 -4.3183107 4.640936 -1.247327 4.008283 4.186241 2.3170316 2.6734948	1,1-dichloro-2-(4-chloro-2,3-dihydroxyphenyl)-2-(4-chlorophenyl)ethylene is a member of monochlorobenzenes, a member of catechols and a chlorophenylethylene. It has a role as a mouse metabolite.
440579	-0.40171522 1.776568 -1.9688846 -2.821754 -0.41028664 -3.387376 -0.16507757 1.9503319 -1.9414824 0.29982066 1.0896683 -6.0022593 -0.19449589 -0.24374424 -2.0051656 -1.7696202 -1.860989 -1.0533966 -4.908135 2.5337884 -3.350531 -3.0143735 -1.9606551 -3.1207821 -1.2632525 1.6539884 -0.06058017 1.3609192 -1.7938325 -3.2565587 0.43428123 -0.7686244 0.8814439 2.995884 2.820677 1.9112918 -1.8287244 1.916446 -0.17632417 3.1034703 -1.0360961 -0.30528253 -1.3047099 -1.0221778 -4.42377 0.6431307 -0.9259377 1.1383836 -1.2482322 2.3590467 1.6664916 0.58739674 -0.6452119 1.231245 1.3386848 -0.20389415 1.1909146 -0.48370403 -0.14673102 -2.1670585 -1.7071633 -3.5141268 3.9101825 4.758951 -2.462585 2.603164 2.049557 1.8335143 -1.1522825 1.097847 0.78550553 2.5055516 -3.460646 -0.30063093 -2.1305568 -0.1655848 -1.1796911 1.5641173 0.22955716 3.5619538 -3.4513636 -0.7757373 -0.30234385 2.4580288 1.7636853 -2.3653183 0.7105181 1.6916482 3.2712808 -0.107407615 -1.3325078 -0.3113652 -0.5885463 1.2653272 -0.44655207 1.7659659 -0.13109118 -0.30200922 -1.4768617 1.0868105 2.1272779 1.4047902 -1.0935661 -1.5758189 -0.98572135 -0.9271018 -0.6809468 0.9323855 -1.129389 0.75733185 -1.2639306 -1.8729103 -3.3689907 0.19064349 0.45665458 -1.1395031 1.9702897 1.8424125 1.764869 3.2246165 0.67525136 0.67768866 -3.3883436 0.47146535 -0.5233228 -1.863654 3.6432984 4.185175 -1.2347368 -1.1570568 4.930253 0.022161976 -1.841968 1.5453258 2.4712691 -0.8557998 -1.4085841 1.029784 5.7976074 -1.5022106 -0.8865549 0.20560959 0.45343503 2.1679056 4.3020105 -4.7970476 -1.9126172 2.6586063 -2.2711174 0.98857975 1.0726452 -1.0486354 -3.4458604 1.7378606 0.057764627 1.1997358 3.1896677 2.6429734 1.7647469 -0.6393449 -2.1143281 0.23028684 -0.8651524 -2.724715 0.29802823 -2.721059 4.693078 1.9325596 -0.5440303 -0.15385136 -1.0380416 2.480691 0.7606465 0.27087665 -0.6871867 -1.6169754 5.9249587 2.6642745 -4.2175336 -5.853955 2.3792455 -1.4272301 -2.9932168 -0.34124807 3.7789612 2.6284935 -1.072909 -0.39148548 2.6914124 2.4288023 2.9976435 3.5920737 0.5893643 -2.9721694 -1.0516144 0.71186423 0.43886352 1.5346798 0.98832375 -1.3875624 -2.81998 -0.5089015 1.0824145 0.921502 0.79215 -0.9929328 1.5258824 0.021637022 2.2645578 1.0757487 0.7583719 0.25847077 -0.86458224 -0.10844244 0.5558194 1.0956409 -1.9418585 0.8050551 2.8846211 -0.13707085 -1.4506494 0.6736746 -2.0720615 1.7130297 -6.1956086 0.48584256 -3.0724301 0.47425848 -3.1104045 2.8964143 0.38623652 3.137169 -2.8258436 -2.1744947 1.586266 0.55194485 2.445654 -0.44194654 -0.061721534 -1.0765548 -0.14312908 0.35233915 0.69146466 0.19302642 0.6675809 -1.4977595 -1.3648168 -1.3113266 -1.8038943 0.2859223 2.6200886 1.12167 -0.6190827 1.9385153 -1.0959055 0.7745095 2.61893 -2.9298747 0.72964615 1.06023 -0.36215162 -2.152078 -0.2979673 0.11586645 2.5105112 0.96397525 3.0182772 0.9010412 2.2352085 -1.2892187 -1.8668668 -0.626707 1.1389246 1.0520451 3.3856568 -0.20983672 0.31007898 -0.039774045 -0.24740608 -1.7207408 -3.0346928 -1.3710488 -0.11860666 0.9327791 3.4550357 -1.3989644 0.19242622 0.76189417 1.8180358 -0.44443768 4.3041096 -0.9640671 2.2346725 -2.5201201 -1.4044998 -4.3463173 0.38410556 0.9029766 1.2689874 1.6435308	2,5-diaminohexanoic acid is a non-proteinogenic alpha-amino acid. It derives from a hexanoic acid. It is a conjugate base of a 2,5-diammoniohexanoate.
10062693	-2.730578 3.2935224 -2.2096803 -1.2631311 1.3833028 -5.6353855 -4.105346 1.7436627 -2.1985266 -0.6721682 3.227207 -5.0274663 1.459457 4.132602 1.4640923 -0.08590534 1.0267655 1.390818 -9.099441 4.867247 -4.735008 -3.4158132 -0.14334436 -4.581788 -0.16522348 0.4012561 -1.1542634 3.9630651 -2.4951777 -3.2971864 -1.9405159 -1.9617602 4.3596005 2.674889 0.73512036 3.7546387 0.9018264 2.8062155 0.24697874 2.2297394 -1.6301832 -0.18200943 0.24528672 -3.1650121 -2.6944036 -1.4654765 3.7410965 -1.3583912 -1.2675835 3.1600063 3.054723 1.2577326 2.5022569 2.4540875 0.55063194 -0.7071103 -2.321018 -2.8980026 -3.109566 -1.2564276 -3.0318646 -0.2404507 1.6402872 2.7867937 -3.073054 2.7449765 -0.2408836 1.6237025 -1.0189307 1.8693182 1.161064 4.196409 -1.1379098 -1.1821122 -2.04266 -0.06562516 -2.0877726 2.741082 3.8487039 7.1329036 0.3887885 -1.5443211 0.46563643 1.141541 -0.6199358 -0.72388315 1.472033 0.9623021 4.2198334 -0.47558635 -1.2021248 -2.01219 -1.0814921 1.711524 0.12862638 1.7694626 -1.2971706 0.38807005 -6.5965667 -0.13839376 -0.00093015865 -0.88406485 -4.7495427 -3.1117153 2.3691657 -1.1665179 1.7418145 -2.3176227 -0.20854607 1.4467862 -0.19788374 -5.4000564 -3.459068 -1.2014358 3.4603648 -3.1205664 4.7999077 1.9092436 1.4048862 5.0672746 1.1915331 -2.0678859 -5.25181 -0.35846007 4.1887417 -3.373074 3.9413826 4.388576 0.48327166 1.2038682 6.546212 -0.72545075 -6.1160746 2.806687 6.8925214 2.0978642 -1.8109545 -3.659441 4.4303427 3.9851563 -1.9915642 0.0829985 0.8104218 3.3030002 7.7674265 -6.536463 -2.117197 2.0705407 -5.390064 2.1384726 4.927404 -1.2378517 -8.569934 0.5705023 -0.10735875 0.6715283 5.94462 0.45239037 0.6808752 -4.3757896 -1.2413464 0.6868299 -2.436181 -4.4063644 2.9748683 -5.6245875 7.7147293 2.772477 -1.2777344 -1.3753928 -2.937746 0.45813388 4.3679576 -2.3736548 2.2203267 -2.8637235 4.910119 0.2435909 -3.799263 -3.5322096 6.7775755 -1.5785909 -3.7912312 -1.5856023 6.0026183 0.47369656 -5.5198836 1.9809105 0.088605285 0.33587566 8.309079 1.3686466 0.5344071 -2.705175 -4.2007713 0.82611674 2.2999957 -1.0065473 -1.2588574 -3.4509587 0.028951108 -7.2061543 2.7109404 -0.17165759 0.030554116 0.9882829 1.0275521 -0.88417774 4.8870497 2.341525 -1.3113173 5.9603267 1.248381 0.14395118 5.232958 0.87194735 -3.6994138 1.527436 -0.11652227 -1.7484155 0.72694916 -3.8122938 -4.1947837 -0.5786135 -6.765814 0.4821473 0.834253 -3.7006059 0.6699733 -0.9336786 1.0539396 5.8308363 0.8637121 -1.9674096 -1.0965871 0.28807315 1.3439153 0.37587905 0.3946979 0.674642 1.7341905 -3.8792713 -1.7658677 0.76164955 -0.59714764 -3.1833925 1.7986073 0.48487204 -3.0725963 2.1331878 2.5379424 3.9820168 0.5593208 0.22104916 -5.1965036 -0.08443378 4.039309 -4.8827653 1.9189402 -3.0409706 -0.5026484 -2.3537054 -3.2392702 2.199112 -4.0771933 -0.5609206 1.865622 0.82042783 1.4503444 0.63057333 0.49675986 -1.1362054 0.8190788 6.9410453 7.948373 -3.3923304 2.6267788 3.1573896 -1.9012028 -2.2820199 -5.065354 -5.564509 -3.3918388 4.3251815 3.1424022 -3.2238576 2.7887375 0.15364091 3.8607514 -1.8787198 3.8295324 1.011325 4.1246233 -3.8407927 1.2965372 -1.2196163 0.9448474 1.5351884 1.8632404 2.3918316	6-chloro-L-tryptophan is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogen at position 6 on the indole ring has been replaced by a chlorine. It is a non-proteinogenic L-alpha-amino acid, a L-tryptophan derivative and an organochlorine compound. It is a tautomer of a 6-chloro-L-tryptophan zwitterion.
6857404	-0.79119563 5.339549 1.3115646 -3.6758344 -3.6219187 -7.9904437 -2.8501887 1.530602 -1.4199532 0.90294284 3.7365854 -5.8589826 -2.0506697 0.86159694 -1.577802 -0.58944094 -2.1549416 -1.6192898 -8.374521 3.337727 -6.200945 -5.6047277 -2.321812 -4.1840634 -2.087258 3.0718353 1.5297184 2.1196542 -1.1586175 -5.877462 0.81350887 -4.416444 -0.999887 3.3496568 4.4307013 2.4609993 -2.1693525 3.4730284 -2.1980853 4.0967155 -3.579966 -1.251296 -1.2495542 -1.4830093 -2.8734107 1.6266893 -0.6004183 3.0052822 -2.7427723 4.4663606 4.677624 1.2599462 1.3078644 1.7308235 2.8741179 0.6157777 2.917621 2.2026904 -1.9204911 -2.1069143 -0.20388973 -4.3551373 4.358868 3.9768646 -1.983123 0.7864975 3.856351 0.88471603 -2.1963594 0.45071185 1.5705137 4.49889 -3.7674837 -0.7036887 -3.9471922 -0.4410441 -2.7385216 0.91395926 0.21328986 3.3674424 -3.4678447 -3.5946836 -0.3397206 1.8748053 2.4837096 -4.061715 2.518727 3.8384988 4.2949862 1.1028072 -1.1176689 -3.009281 -1.5123942 1.2322241 0.60635984 4.0958753 0.33307004 1.18841 -3.1103911 0.5759285 4.0260897 0.29037118 -3.0917888 -3.635136 0.1805776 -3.6426563 -2.451361 3.7781281 -0.67240226 -0.32563585 -1.2066933 -3.8444028 -3.0344357 -0.4710447 3.8995838 -1.7730763 -0.9210912 1.7781962 3.0441287 3.0503473 2.2105236 1.1716381 -5.735288 0.027684614 0.60779154 -1.8035858 4.14045 6.695127 -2.1147687 -0.06358103 3.4566865 2.5232081 -3.6725307 2.2841625 5.4093065 -1.1993042 -1.2422297 -0.9928522 7.9002547 -0.7097462 -2.0251915 -1.0109798 0.5416671 3.5444763 6.663664 -5.6309404 -0.45349878 3.1113994 -0.9361988 0.80450785 1.0379494 0.34317324 -6.404197 1.0736166 1.7740608 1.6451367 4.622064 3.1948934 3.8350325 -1.4934136 -3.4808278 0.11685061 -1.1864114 -3.5752168 1.5762417 -1.694613 6.7601895 -0.2812054 -1.0715712 2.4927232 -0.57815343 4.6396174 1.7952378 -1.666153 -2.0739045 0.34241235 7.1296024 5.736831 -2.6159136 -6.739976 -0.36270952 -1.2705908 -5.052265 1.6634742 2.2798934 -0.26971534 -0.05324401 -0.10290552 3.8525238 2.9163024 3.5110235 4.46313 0.95615953 -1.4293547 -0.36946994 2.0744936 1.9949783 1.8604 -0.31114736 -2.3146844 -1.5500126 1.4365172 2.7200649 1.8640338 2.9620032 -0.6313712 -0.3266682 0.16089433 2.5321856 0.7932766 3.4299388 -1.1909218 -0.88462085 2.197214 -0.39121827 2.6427763 -2.8453536 0.5995676 3.3735535 -1.2788012 -0.9395988 0.25381622 -0.45600635 2.905663 -5.6717644 -0.87648034 -2.3545609 1.4541732 -3.9749613 3.5755346 0.2097624 3.2794294 -2.0076811 -0.12943952 3.0372188 -2.9875636 2.3404095 -0.20289479 -2.5553477 -1.9034218 0.5935652 -0.45172945 0.95242876 -1.3483334 5.1822453 0.1884649 -2.4949434 -0.4003175 -1.5717311 1.7214129 3.9487371 2.3792853 -0.43548727 4.225024 -0.12728545 -0.62861675 2.1104434 -2.9323034 -0.17427081 2.1368248 1.6931546 -2.5354352 0.5756049 -0.3361593 0.91594344 1.4968104 2.4936173 0.87134236 4.4663706 -3.190369 0.9994629 -0.38584894 -2.0736654 0.6394248 6.102513 3.9561057 0.31835663 -2.7491853 -0.3067307 0.00566113 -0.75671726 -0.47877187 -0.19359666 1.0832946 6.8207226 -1.3896722 -1.47113 1.2042415 3.7811975 1.1778833 4.636108 -0.880656 5.4200487 -6.175717 -1.6351433 -5.7966566 -2.8947277 0.7674443 3.4178905 2.085166	2-amino-2-deoxy-D-gluconate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 2-amino-2-deoxy-D-gluconic acid. It has a role as a bacterial metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a 2-amino-2-deoxy-D-gluconic acid and a 2-amino-2-deoxy-D-gluconic acid zwitterion.
165067	2.3728275 2.3710663 -1.2952895 -1.0425397 -1.2843647 -1.62371 -1.9632818 0.5794375 -1.044907 2.4781046 0.4432316 -0.99131846 -0.24024272 1.1718209 0.21111478 0.04327385 2.0525036 0.27290815 -0.77602947 2.7290258 -2.319006 -1.4340233 -3.197844 -1.7510571 -1.7828183 1.09608 -0.10768852 2.2821136 -0.68427724 -1.0722083 0.45488024 1.3510479 0.7158266 3.0474102 3.1621227 0.021726787 -0.06336501 0.7906541 0.35233417 1.3164934 -2.7594585 1.7444639 3.227861 1.0226784 -0.54003763 -0.13781178 1.1676509 -1.0121607 -2.3008745 0.7946556 2.3917296 -0.8868632 0.58523476 0.60269725 1.0036883 2.1681814 0.51855266 1.4563723 -1.1222444 -0.17021245 2.1306865 -2.1255913 -0.2606737 2.8873239 -1.9371997 0.40780383 -0.39675915 1.5742359 0.04265666 0.13142365 -0.54351145 2.3653345 -1.8720835 -1.9044795 0.45591074 -2.077703 -0.81294584 1.949505 1.4253107 1.4370639 -1.6179483 -1.8231574 0.5907886 2.7954211 1.9800792 -2.3064983 0.26066798 -0.7492653 3.0888917 -1.6986297 -0.23998463 -0.9400155 -1.4683182 2.1300385 -1.5041227 1.2417878 -0.9848559 -0.8963758 -1.5754112 -0.70644945 0.83324295 -3.1341994 -2.4763434 -0.4396888 2.4759462 -0.03232185 -2.4823594 -1.7219813 -1.7779531 2.381809 -0.7671722 -0.039091434 0.2591697 -0.066554785 2.39054 -2.7269886 1.1420391 0.91655225 2.2479572 2.2130792 0.07468094 -0.06906295 -1.7922531 -0.770675 2.5059855 -2.457472 4.381635 1.0561563 -0.8387417 1.915181 1.4479121 1.6665895 -3.9954383 2.1550136 4.5036135 0.83970785 1.8603966 0.8130481 3.3690038 2.2673054 -0.13969465 -0.3935778 0.3749624 2.0761402 0.93088704 -2.0164914 -2.1839175 3.1536822 -1.6000341 1.7391376 -0.32433936 -0.1978397 -1.4605939 0.2175887 0.24778235 -0.9122861 2.8795025 0.9815328 2.0556438 -2.2220407 -2.764408 -0.43148547 -2.9566908 -0.49285206 -1.7106357 -2.6860435 4.3658724 1.6576825 -1.0942456 -1.1941164 -0.98387235 -0.5499346 1.9307362 0.3321181 -0.3152987 -0.48409277 0.020168543 2.5694578 -1.0391948 0.8329868 0.9528456 0.07794972 -2.4085023 0.23947716 2.1360173 -0.7897845 -0.49908194 -0.29703614 -0.48929667 0.46058738 4.024168 1.4050027 1.889074 -1.2192767 -1.3663694 0.77117443 1.5428653 -0.13378191 0.6121092 0.3673086 0.95702124 -0.9014828 1.3585731 3.2935028 -0.47322562 1.5315553 1.8266516 0.48153913 0.70648485 3.464621 1.0993799 0.778915 0.5760764 0.4703143 3.1183543 1.554512 -1.3233204 -2.5380056 -0.15634947 -0.16402856 1.875449 -2.3847818 -1.5239863 -0.3049719 -1.1381295 -2.2195725 -0.7275423 0.24119727 -0.85217184 0.44462508 -1.6154827 0.046489865 0.7488975 -0.6849371 1.1884454 2.3557968 0.6494268 0.5159677 0.59134966 -1.3244932 -0.9132732 -1.7303106 -2.444264 1.0116099 -2.3746886 -1.8609103 1.3539989 1.026237 -1.6593407 -1.810257 2.8423438 0.94045216 0.19868115 1.0880828 0.11963695 2.5758955 2.9280024 -2.9255319 0.35073933 -1.4601165 -3.0084505 0.22469051 -2.6214628 0.45993808 -2.8045254 -1.6046247 0.7026273 -0.7176845 2.385441 1.3098989 -0.86857355 1.3304535 0.7525895 2.0972984 2.057635 -2.4060252 -0.78618205 -1.5133052 -2.4463973 -1.6056474 -1.7504551 -1.3879695 0.7036519 0.050578315 0.28150234 -3.3274899 -1.4524837 -0.6862186 1.2051272 0.12920377 2.2483377 -1.8329355 2.4165983 0.17070471 -1.3173059 -3.96044 0.8912164 -1.4686983 0.45810708 1.9586139	1-piperideine-6-carboxylic acid is a tetrahydropyridine that is 2,3,4,5-tetrahydropyridine having a carboxy group at the 2-position. It has a role as a mammalian metabolite. It is a monocarboxylic acid and a tetrahydropyridine. It is a conjugate acid of a 1-piperideine-6-carboxylate. It derives from a hydride of a 1-piperideine.
46173135	1.3515384 1.4627019 0.35932332 -1.3554295 -1.8609288 -2.2296143 -0.9596905 0.84398466 -1.4400687 1.534949 3.001334 -1.2094636 1.5136961 -0.8413862 0.04204409 -1.7764316 0.78029776 -0.29963768 -2.3833587 1.4203708 -1.2263966 -1.823865 -0.9372211 -2.3556583 -1.805575 0.77945316 1.3091652 2.786907 -0.9274082 -2.505396 -1.5863461 -1.3301623 0.23304892 1.768373 3.0594954 0.60299355 0.12514354 0.86208034 1.2364098 1.8154125 -0.537528 -0.22607659 0.24996063 -0.4735456 -1.0609832 1.1345963 0.024601564 -0.7303783 -1.4270989 -0.4857572 2.1556928 0.15375857 0.3105476 1.2583514 0.4590992 0.28316653 -0.525418 -0.373309 -0.4212008 -0.6608807 0.40674457 0.12731202 -0.11088574 0.9885651 -1.0176944 1.1833444 1.1454856 0.85990566 1.2152617 -1.5097479 1.727467 1.4012957 -2.4622958 -1.0270344 -1.833503 -0.75739014 -2.363496 0.8259929 0.6319412 1.6296285 -1.3854605 -1.5822158 -0.87524056 1.3877882 0.75201625 -0.67227274 -2.1307828 0.44760728 0.5694997 0.068963155 -0.4330423 0.2174702 -0.0039183646 0.9595659 -1.1248341 0.013547774 0.5375908 -1.3750604 -1.1684926 0.097146176 1.6486254 -0.8897686 -0.8731065 -0.70888484 -0.6538932 0.018963058 0.29874083 -1.1642638 0.44394255 0.7386888 -0.39700583 -0.030141711 -2.050979 -0.7526425 1.4205133 -0.08260484 -0.23020865 0.7067023 1.1612939 1.5406837 1.6407157 -1.4650825 0.60165906 -0.5812744 0.43442044 -2.0446815 1.7047435 1.9935459 -0.5596144 0.36184114 1.1020306 -1.5417578 -1.8946214 1.1007483 0.8482563 0.25070724 0.4637831 -1.011422 2.5695333 0.5695857 1.0347745 0.26997358 0.1413112 1.3469274 1.6713291 -2.5995457 -1.236215 2.0154755 0.18199758 -0.44455725 -0.39332837 0.12062088 -0.91753983 -0.4910632 0.39618644 0.15146104 0.37946877 0.848044 1.1963019 -0.74800855 -2.0234256 0.9822959 0.66867405 -0.726336 1.0727968 -2.1823525 1.6432384 2.1728854 -1.3337089 0.3353547 -0.6183139 1.6700387 0.2440678 0.9367256 0.1746633 -0.14745665 1.1583107 0.757482 0.44044682 -1.1626055 1.4742869 -0.9672902 -1.9650061 -0.48076597 0.14986186 -0.21156578 -2.0536845 0.38576424 -0.085852504 0.94920087 2.1429276 2.0978003 0.95081526 0.009026855 -0.60419524 1.5700463 2.4807277 -0.3306892 0.8747827 -0.14901276 -1.0125763 -0.28259858 0.8635548 1.1493568 -0.31729805 -1.0833975 1.0651447 -0.6144021 1.1227757 0.14128712 -0.76108587 0.84385383 0.9564452 -0.6916009 2.2447982 -0.81263554 -0.78138196 -1.0596184 0.8161689 0.9375243 0.9563359 0.8428271 -1.6533089 1.0815403 -2.2872043 0.86124945 -0.3570313 -0.3739061 -0.738014 0.6031321 0.19501714 1.6976815 -0.50042677 -0.35792518 0.17736308 -0.6872932 0.9485479 -1.403861 -0.67494714 -0.7561123 0.5033704 -0.6451585 -0.94674295 -0.45665243 0.023624428 -0.24951495 -0.18746229 0.90600604 -0.97872204 0.55155903 1.3659924 0.5334817 -0.18482485 1.0310296 -0.05835682 0.21399662 1.602184 -1.2848971 0.20584992 -1.6512971 0.42913547 -1.0388681 -0.6429158 -0.76431555 -0.47568196 0.8748766 1.6694825 0.72000563 1.2859995 -0.5979939 -1.1836116 0.27268627 1.8364143 1.8606966 -0.17725764 0.20180202 1.0958704 0.41084537 -0.7797485 -0.77729887 -1.739065 0.91818595 -1.076914 -0.32388133 0.307831 0.09530623 0.29297704 -0.030316494 0.103767805 0.6980232 2.1124105 0.08563966 -0.100333154 -0.38864815 -0.03023706 -0.61497444 -0.12817815 0.59135866 1.126056 0.7546385	(Z)-3-aminoacrylate is the conjugate base of (Z)-3-aminoacrylic acid - major species at pH 7.3. It is a conjugate base of a (Z)-3-aminoacrylic acid.
71464621	-1.2685837 4.399315 0.0032247007 -8.366852 -1.8316637 -9.551174 0.29859686 3.0047963 -3.1757476 0.1911259 3.1080742 -8.112812 -0.90736496 -2.0783594 -2.461412 -3.2963536 -1.0356057 -2.4217677 -9.0041895 4.7576785 -7.3967733 -6.2200055 -2.5394282 -6.2814307 -3.3471267 0.5167842 4.1865544 3.640934 -3.5692716 -6.9990497 1.1698039 -4.4144607 -0.6695948 6.1985745 4.0818534 5.161685 -1.7556065 4.8308496 -0.22720839 8.447786 -2.5558004 0.36405194 -2.3285382 -1.1898216 -9.723818 -0.34020454 0.09842641 3.4450722 -2.2226768 7.3834023 5.7027316 2.9502087 0.55958545 4.1701417 4.421932 -0.17883866 4.3344493 2.1682835 -0.6069784 -3.7601056 -0.29357785 -5.64332 8.0272 6.0415416 -6.877464 4.4388647 6.505042 3.9786193 -0.16328718 0.81113625 0.8869958 6.4101644 -7.3892365 -0.39811108 -4.3267016 -1.1464669 -4.835683 0.18981557 1.3288238 6.7010784 -8.09355 -3.7708397 -3.1091342 6.054165 5.8933873 -4.8337493 -0.39579943 4.9385285 6.410876 0.20341031 -1.7866912 -0.07659809 -1.7412283 4.5261173 -0.70889485 3.1561632 0.72369814 -0.056991503 -4.8223886 1.9960569 3.0878756 1.2446284 -4.052251 -4.6471906 -0.39240596 -3.7038758 -4.277819 1.991448 -1.7237391 4.3463755 -5.4696145 -4.936376 -6.0195065 0.8064119 0.89277565 -2.1482253 1.8624444 6.02327 2.0747566 5.7737207 2.2810774 0.36430725 -5.493064 -0.8670799 2.7048733 -6.183625 9.6043415 10.249364 -1.975817 1.1627395 9.720101 1.1096572 -6.547495 6.557342 6.336174 -2.038891 -2.9233482 -0.43109733 13.450727 -0.30366218 -2.58472 -2.5039926 0.65284693 5.6109953 9.791995 -11.02692 -2.8439932 5.4669495 -5.6690736 0.19331293 2.025366 -1.6165552 -6.309763 3.8405569 -0.22626169 0.1342476 6.8236294 4.6918516 7.171514 -3.2183406 -8.71913 0.33426014 -3.0462816 -6.3107862 1.3579985 -6.644712 12.125541 3.1851375 -4.038911 0.5142397 -2.075786 6.2258034 3.3006213 1.372247 -1.7525123 -2.7149718 12.420254 9.936737 -9.987104 -12.071568 5.0476165 -3.070223 -5.7529607 3.7698178 5.9324594 3.426634 -2.8658495 1.5780367 4.50858 6.2563434 7.882374 7.313406 3.0622685 -4.723459 -1.7158682 1.1673747 4.261135 3.393568 2.1327221 -1.8838176 -4.943631 -2.8005662 1.8430103 5.831741 -0.8907058 -2.1852703 5.268625 2.1673613 5.136619 4.3214383 2.5633655 -0.12250984 -0.12889999 -1.3223295 2.2112834 2.9343934 -6.731037 -0.5135707 4.948578 0.22056724 -0.9344654 3.8036664 -4.4400864 4.8386035 -9.639628 0.76667035 -3.5239022 4.3929424 -6.750861 5.336165 1.4196628 3.3075585 -7.271187 -3.0918543 3.217084 1.6816741 4.5896773 0.061241813 -3.2825065 -0.4617753 2.2358916 1.7877339 0.23049995 -1.2944176 3.9587693 -3.6295385 -1.9424559 -1.096407 -5.0197506 1.2913185 7.6924477 3.7132459 -2.0742292 3.5776057 -2.908054 -0.8634802 7.3591647 -3.2256968 2.1079826 0.8076614 1.3965199 -6.3542266 -0.8386016 -0.021612044 1.795117 1.67994 4.57606 2.9887738 5.8600755 -4.056732 -1.5504833 -0.22076929 2.0362265 4.4879694 7.4519324 -0.42924997 -1.2492759 0.24347274 -2.7458692 -1.9308856 -6.713786 1.4335713 0.5607477 2.9627404 7.3645215 -1.0088959 0.51358396 1.7626275 4.2173915 -1.415087 10.597314 -2.3137562 6.175407 -5.7059793 -2.756591 -7.970835 -0.10762274 -0.100449875 5.2377996 3.403306	Leu-Asp-Ser is a tripeptide composed of L-leucine, L-aspartic acid and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a L-serine.
86289854	1.8164916 4.8887215 1.0538721 -6.394 1.6126755 -9.688668 -1.3742989 5.1164036 -0.63395894 4.0449657 2.512021 -8.461364 -3.6227078 0.56004536 -0.12741098 -1.8019795 0.7942153 2.0609837 -15.952427 3.9730773 -7.5233545 -10.096161 -3.1051147 -13.141389 -5.669425 7.0631814 1.1055744 10.368673 -4.3452573 -5.7873955 1.5897863 -4.2579665 -0.2284363 7.987523 11.418148 5.887804 -6.064121 15.777427 -3.8467884 5.7174315 -7.216058 -5.3134775 0.10375333 -0.4449531 -9.177325 -0.9601804 -2.184167 3.7553267 -0.07429074 12.530588 7.3821964 1.4608221 7.6005545 3.2692142 8.031355 -5.1110086 0.7365996 2.9419336 0.23075697 -2.9441266 -0.3815062 -11.514683 2.179681 13.560223 3.2172816 -0.9993953 0.970784 0.5152653 2.4165816 -4.5541353 0.16161239 0.9815986 -7.503537 7.842172 -1.4280905 -1.7012297 -6.0019665 9.076442 1.3860977 3.466777 -11.184912 -4.595469 0.28925535 6.5027146 4.3611555 -3.8331645 5.273837 2.9405773 13.369449 -5.734427 0.9878193 5.35289 4.5079093 -0.46525517 -0.2932381 -1.588927 2.116556 -1.4181176 4.1039376 4.147321 7.7627783 3.1762588 -8.031548 -3.0090914 -2.5797122 6.3652253 -1.7271523 1.501742 2.0409796 10.424252 -7.367634 5.4008827 -5.1033154 -1.1615748 6.577298 -5.133443 -1.7754419 5.5441175 7.9256964 9.719022 11.23654 4.83578 -10.6859 -2.408871 4.192398 -17.93621 10.986728 11.054562 -5.370216 6.230911 9.622298 -4.943882 -8.8168125 8.33058 11.92932 -1.2858034 5.3598595 2.6471202 16.064789 3.311017 -9.108619 0.67558116 -0.028520135 5.961794 15.357153 -14.282308 -7.4402523 14.776006 -10.752706 2.604562 5.876264 1.1943593 -8.469501 3.1027908 -5.34141 5.5792837 12.130674 12.253631 17.485693 -2.288601 -14.632802 1.7365729 -7.4676514 -6.335738 6.327418 -0.047156602 14.4088 10.668995 -7.2894936 5.720124 5.8166804 11.070865 1.3281443 -0.35911947 -3.1439002 -0.7654285 16.20148 8.768185 -11.75911 -11.945704 -1.0372854 0.8138198 -8.8189535 1.6339992 7.042828 3.4513924 -2.5007687 -2.0006833 6.092472 8.066389 5.877083 13.404751 -1.8948773 0.1952377 -0.36373034 4.1753664 1.7065684 6.37374 5.7581015 2.2179873 -6.3789835 -0.52360696 5.320757 7.9522924 3.9016795 -7.578815 -0.1975547 -0.34538576 -0.039740704 3.5021818 -0.94103754 -1.5393342 0.74820995 -9.529611 -1.0575303 1.9117461 -6.516189 -2.0153484 7.5128365 -5.5482764 -3.4636333 4.740948 -4.028716 6.9560614 -17.475769 -1.4907734 -7.997202 2.5922472 -4.2286644 7.3400564 0.7205562 2.4808497 -3.6983278 -3.3619528 -0.24345024 0.45092145 13.60707 0.96008736 -8.163071 -2.2286963 -1.8217001 -3.3693888 1.8297689 -1.9560426 7.208005 3.128468 1.9552408 -3.8523319 -4.499667 3.3789382 7.6831336 0.68255335 -3.0330026 4.5858903 1.873321 -0.024974674 6.927414 -11.460058 -7.418615 -1.5582377 -2.2542198 -6.857061 0.042065263 -4.0306797 5.0027027 -1.3819059 3.1739914 -5.934588 9.202755 -3.323584 -4.639362 -2.5800762 1.4089682 1.2846911 6.593965 12.503404 -4.5789804 -7.493726 5.9452477 -2.5636537 -5.1579013 -2.895767 -0.30216262 -2.1122482 8.974138 -1.6112504 -1.4582545 -1.6145161 9.460109 4.323578 6.801736 -1.5117553 11.520192 -1.8216947 2.71927 -13.116296 4.2472806 -1.9213725 6.246366 6.9773803	Bhos#32 is an omega-hydroxy fatty acid ascaroside that is oscr#32 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#32 and a (3R)-3,18-dihydroxyoctadecanoic acid. It is a conjugate acid of a bhos#32(1-).
9416	6.6697564 6.449026 -2.6623483 -2.8034348 -3.3938825 -6.0489173 -7.2253504 0.19819409 0.30245394 8.698897 9.162009 -7.554771 0.15258187 9.890603 1.940433 -0.5797577 10.588309 -0.25011915 -9.958725 6.007424 -7.4086256 -8.336041 -7.7269897 -2.8236694 -8.410032 2.7831876 -0.8359016 16.32982 -1.9579377 -6.936183 0.7629591 0.6692065 -1.5310892 6.497122 10.7024355 1.2264531 -2.2149086 7.3938937 -3.1862671 2.751081 -5.9084773 1.0120732 10.791931 -2.6843784 -2.5736446 -3.9704711 2.6790314 -2.278448 -2.6953743 6.0468554 7.1212196 -3.3244913 5.5660677 0.5448631 3.1435013 4.9374313 0.5981831 3.951242 -2.4240134 0.40284818 4.5345063 -8.400387 -3.9045367 11.098524 -1.7679648 -0.62873816 2.0349483 3.3169236 4.217145 -2.8926651 -4.5310636 1.0703874 -5.3770404 0.6970826 4.901039 -5.5533233 -3.0425303 11.31433 4.735387 5.152715 -4.4157286 -3.0336053 -0.85872024 9.554933 2.5756762 -6.8819075 4.5985975 -2.9176068 15.865462 -7.656009 5.3734074 -0.03114985 -2.2416992 2.4537606 -2.9556544 5.1999373 -0.35745987 -0.066564046 -1.5995536 -0.3382619 0.5617158 -9.522174 -9.65767 0.17707303 2.5891004 5.076027 -5.3956637 -10.20828 -5.4904585 10.546699 -9.757546 3.7227209 2.6118221 -0.61677146 6.3374763 -3.9390643 -1.0385596 -0.27454007 6.485547 8.235233 5.270263 3.4969044 -4.922344 -4.220419 8.831969 -13.667375 11.181002 6.5993533 -2.472885 10.916595 7.0572515 0.40390354 -9.6809 2.8153868 9.396699 3.6212564 6.8730497 4.9979835 10.324323 7.954131 -6.950436 1.309105 -0.30110103 6.114474 2.29094 -7.498241 -6.4485655 6.855508 -5.187984 0.53407955 -2.9424238 -2.0718186 -7.545413 1.9221221 2.5262883 -1.0005647 6.790022 6.3670654 9.347031 -3.8749459 -8.719951 3.3322577 -9.075078 -5.508901 -8.249232 -2.703303 8.871718 3.8489604 -6.4768505 -0.17002535 1.0974888 5.5812736 0.35133764 2.8412023 -2.946233 -3.19434 2.0905263 8.451045 -4.905478 0.5302471 -1.0964227 6.55826 -9.411139 -0.79881644 7.1331215 0.7151114 -3.8960516 1.5018649 2.811731 4.7673283 7.991144 9.135043 5.4912663 -5.83232 1.6559932 0.66695017 7.6579404 1.50658 2.222286 3.3124204 1.1002681 -1.4646565 6.3038344 7.093751 5.2485814 5.5139403 3.666728 0.057198048 1.253837 6.700939 -2.431669 -1.3510576 -1.8911954 -7.723268 3.4030132 1.9754684 -1.260254 -5.9623775 0.56859535 1.5063646 4.7670803 -3.9088194 -5.9569798 1.9859207 -3.1588507 -5.4674797 -2.5392454 0.737078 -1.2335442 5.162448 -0.07101904 -0.6031174 3.9485195 -4.340017 2.1407816 4.778532 6.767827 0.5118185 -1.3868661 -7.1813555 -6.151754 -2.748816 -3.2399468 2.2095842 -5.494893 -1.9968574 1.9419465 4.559029 -3.179047 -2.7669544 3.7648473 0.656748 -2.6618705 1.4735835 -0.38485008 5.9986615 6.5869026 -4.41719 1.0506439 -0.23718318 -5.5498376 0.5706617 -4.937482 -1.4340984 -4.6009793 -5.0210867 0.16784476 -4.2301784 6.514081 -1.202901 -2.8310533 -2.1605444 -2.796164 8.510568 6.892746 0.18892694 -3.3925123 -3.3095102 0.014663845 -8.763018 -10.9743185 -4.9302583 -0.3669628 1.7360599 2.0103836 -5.437802 -8.9719925 -2.7817476 9.309417 4.7034726 3.5807223 -0.30607873 12.276384 1.1979986 -1.4381618 -10.731619 3.8062487 -3.391219 0.89946645 6.265764	Testosterone enanthate is an enanthate ester and a sterol ester. It has a role as an androgen. It derives from a testosterone.
44140626	-4.155349 25.21414 -18.687084 -0.36186427 -3.3812149 -19.296001 -15.443354 6.894056 -11.491476 15.368769 4.409779 -22.093662 0.70839757 22.883043 1.1618642 -6.9655657 13.069072 10.070233 -34.808193 16.071705 -25.60856 -18.571043 -9.567476 -26.265911 -13.130274 12.887742 2.5789688 26.364939 -13.363774 -19.039902 -8.278017 -7.371049 13.149312 27.04109 14.683866 15.674926 -0.40737373 7.1090217 -15.214447 6.3053236 -3.1249542 3.3268943 4.4638586 -9.339415 -20.384348 -9.097687 18.030167 -0.22937807 -1.2604781 8.901958 19.082186 -0.3750945 18.429274 10.963135 -1.1800326 -0.16909084 -0.024709925 -10.628334 -10.713211 -7.63535 2.9432528 -5.960757 2.09206 18.686821 -7.528816 -0.26940426 9.048123 16.6795 -2.5369194 -0.18205509 -1.5651965 21.39005 -20.254751 -6.683814 2.0099354 -15.684764 -21.596287 27.039497 25.98481 23.98118 4.1646156 -20.09935 7.413181 21.085415 1.2910042 -6.271787 15.591474 0.37403944 39.18109 -18.350576 -7.140256 -17.079796 2.783234 7.91605 -10.264971 19.863897 2.628012 -0.6943077 -13.6755 2.131719 -2.0840049 -16.710007 -26.121151 -8.355923 25.921791 3.0366757 -1.3784859 -8.295936 -1.6714939 32.20366 -19.219456 -17.392633 -26.0546 -10.550625 26.598015 -10.900848 10.358296 3.2627313 8.973755 28.296646 14.829955 -9.166166 -30.968754 -6.0050817 28.966263 -36.620815 39.477413 20.71451 0.84018147 29.702467 31.379192 -12.733097 -30.830206 15.403863 42.001633 5.949143 8.322528 -3.8758028 18.66827 21.122524 -11.728803 -4.532217 4.4899764 26.868118 38.286324 -20.082697 -12.314593 21.325993 -25.05823 2.9946735 20.239056 -14.79093 -47.031136 7.968507 -9.995464 -9.945064 31.83066 11.851621 16.980045 -30.201284 -12.360702 5.7676578 -36.170765 -12.226062 12.459108 -15.791425 41.71625 22.199024 -17.302605 -15.478263 -8.977253 12.658274 24.493738 -6.6022687 6.4246297 -19.402063 22.579323 23.118382 -20.784662 3.0121489 16.422028 -0.17021061 -21.059765 -14.382493 23.409176 -9.560321 -16.560732 18.11753 10.379233 1.9381781 34.453983 15.585222 6.411281 -10.629421 -13.04692 4.609193 16.03003 4.896974 -2.8198915 0.5812649 1.111879 -32.58287 14.3522215 18.157125 5.055418 8.279297 3.2971125 -14.859096 13.631294 7.851494 11.03815 21.499683 14.329603 0.61482275 24.823061 12.97746 -7.8981814 5.509334 -7.9544554 -9.634787 16.893196 -32.949768 -17.405743 -10.690122 -39.299335 -12.080357 9.0393915 -8.137532 -1.684062 -6.3193626 6.060985 23.946321 7.846356 -10.700201 -0.71906614 -1.3856257 8.477255 1.9548607 5.282052 -9.560966 4.8864126 -22.149492 -12.317608 2.620926 -2.9770157 -11.947612 12.4090185 -1.43479 -11.12902 6.4746084 29.222631 21.95799 3.5848694 9.735147 -17.885109 6.8161464 24.425453 -19.706352 -2.8073387 -17.890947 -8.10137 -16.911297 -32.047535 6.1797304 -20.6005 -5.0015926 3.0226188 2.3387039 15.3647375 9.550793 2.4158654 -6.573184 -1.8941057 23.455267 32.535152 -13.24555 5.7975206 8.464594 -6.2356725 -18.177908 -35.521767 -16.654387 -18.656836 20.035313 23.531681 -15.928487 -4.8332787 4.390248 28.456408 4.196567 8.530768 -7.596819 36.928013 -9.380343 4.1540937 -26.07398 15.173176 4.6339884 5.940054 13.762797	BODIPY TR-X phallacidin is a BODIPY dye conjugated to the bicyclic peptide phallacidin via an amide linkage. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene and a phallacidin.
2366	-1.5752496 2.7687838 -0.17328727 -2.119413 2.2049727 -1.6176826 -3.989706 2.0498407 -2.367138 2.0646462 1.9874439 -1.9592017 1.3141884 1.9573767 1.9678164 -1.4789469 -0.080674544 0.16930108 -4.1979394 2.1291347 -3.085464 -1.2892449 -2.2373433 -3.621327 -1.132833 0.71239674 0.2762623 2.3229575 -1.1489074 -3.4159431 0.008408099 -0.399265 0.39738733 1.766922 0.59307355 2.841103 1.7782087 2.6353226 -0.13255623 0.23997441 -1.889246 -0.028827302 0.60389227 -0.67801595 -2.5709631 -1.5849384 3.2670906 -1.4658697 -0.42391375 2.0291781 2.9640138 0.5080348 1.8944607 1.2936444 -0.36543506 -1.4481909 0.85064566 -1.2253271 -2.250925 -0.8023844 0.019789718 -0.38679594 2.061134 1.7273549 -0.22246753 0.7668344 -0.97122526 -0.41649085 -0.8809258 1.3016647 -0.84573805 1.9219377 -2.3356218 0.19990574 -1.0364401 0.74107575 -1.8382921 1.7684652 1.6476964 3.3333113 0.1618889 -0.7534482 1.2530179 1.2809134 -1.4767385 -0.53535044 1.6614747 -1.5416358 3.2627463 -0.3697399 -1.7129415 -1.782533 0.79164964 0.8479963 0.5898532 0.46261123 -0.7980424 0.43813214 -1.729817 0.3826279 -1.058466 -0.38864338 -1.7909753 -1.3697218 0.9188257 0.368057 0.71192414 -1.9050994 0.7214894 1.9477601 -1.1513454 -2.9161596 -3.5508335 -1.7802682 2.551108 -2.2480364 2.4307277 1.846373 0.017282337 2.8893523 1.5492857 -0.5826381 -2.6796525 0.032378364 3.790333 -3.6046906 3.3768988 1.4433538 1.4082695 1.7930467 3.6690717 -0.029544964 -3.1672294 2.1327524 2.9048233 0.4895069 -1.812826 -2.4758801 2.7715812 2.583781 -0.9693289 0.028470147 0.35681883 2.0098658 3.5503342 -4.888253 -0.8575778 1.4904665 -4.86142 1.5854136 4.0072002 -2.0731401 -4.7784786 1.6386329 -0.95417124 -1.3457626 1.9454751 0.580184 2.3207383 -3.9665542 -1.0256659 -0.51020086 -3.1760502 -1.9515109 3.0306458 -1.0879066 4.087924 2.1609585 -0.8382836 -0.7726599 -0.4587461 -1.2925644 2.8949203 -0.4316861 1.2566739 -2.3543139 2.256361 0.3234638 -3.951043 -2.4324641 3.9043126 -0.516137 -0.84845495 -0.3165939 3.38583 0.5778338 -2.1369555 1.3084208 -1.1194818 0.150038 4.499752 0.1645694 -1.9010701 -1.438164 -1.5734801 -1.1940831 -0.19245395 0.36859328 0.7517122 -0.7365402 0.77333874 -4.0316195 1.4353756 2.3886392 -1.1167296 0.50906825 0.54907644 -0.19778332 2.9385269 1.6985673 -0.15297624 3.3529673 2.189466 1.0053642 1.7591147 1.6826346 -2.0331209 1.7232068 -0.42478043 -1.3629456 1.2111973 -4.420105 -2.8468053 -0.7156821 -3.7685466 0.44414276 2.7405617 -0.593512 0.85745716 -1.2689655 -1.5921102 3.218587 -0.10162746 -1.874279 0.24864826 0.6868363 -0.31999433 0.17031449 1.6724453 0.7470449 0.55957514 -1.3955547 -0.78772056 -0.47949663 0.97403973 -1.1127226 1.8948312 -0.76873946 -2.0018983 1.1278522 1.9257638 2.228271 2.775002 -0.9202719 -2.4401627 -0.5142422 2.2688825 -3.282452 -0.7670996 -2.6630037 -0.24499655 -1.000683 -3.04014 1.0832156 -1.756905 -0.1079812 -0.43926013 0.7202313 1.657724 2.0311484 0.1608751 -0.29302543 2.0069425 2.4831874 5.0609336 -2.905267 1.3892181 1.2043259 -0.39737123 -0.22229072 -2.255368 -3.2209222 -2.0201712 2.5672598 3.230689 -0.9047488 2.3308938 -0.33496034 1.7762637 -1.6549792 2.7189841 1.1913915 1.9650209 -1.2803231 0.5888286 -2.3559456 0.15250616 1.2038311 0.24925315 1.9877572	Betahistine is an aminoalkylpyridine that is pyridine substituted by a 2-(methylamino)ethyl group at position 2. It acts as a histamine agonist and a vasodilator, and is thought to improve the microcirculation of the labyrinth, resulting in reduced endolymphatic pressure. It is used (generally as the hydrochloride or mesylate salt) to reduce the symptoms of vertigo, tinnitus, and hearing loss associated with Meniere's disease. It has a role as a vasodilator agent and a H1-receptor agonist. It is an aminoalkylpyridine and a secondary amino compound.
10226	0.10327095 7.034067 -1.326236 -2.33478 1.7426679 -11.611723 -6.5192065 4.623596 0.2292441 3.4498577 10.927766 -8.434699 -0.9451856 6.371141 5.419041 -2.0576422 -0.09301151 -0.10718179 -9.920887 4.967732 -8.482469 -6.8972964 0.27394825 -5.3850384 -1.6016166 -0.91375184 -0.6441566 5.5795116 -4.8641324 -3.1493523 -5.068464 -2.7139773 3.0716045 4.5471582 -0.6147858 6.8619585 -0.80413747 6.4101353 0.934915 1.6288503 -2.7723677 -2.3076553 0.6126627 -1.3450222 -0.47146142 2.218748 9.53484 -4.8304276 -3.492547 3.586671 6.4944386 0.31304547 4.7004533 6.4405603 -0.23451357 0.63598233 -3.7629514 -1.3497577 -6.6204147 -0.9993729 2.248388 0.4647144 -0.630014 -2.144506 -1.7582494 2.6174057 3.5578642 4.1896415 -0.6484522 2.59202 3.3293533 -4.8073072 1.6895094 1.7357026 -3.2924418 -6.3716826 -3.4425454 7.194008 12.68432 4.5671177 1.6304593 -8.467366 -2.7884905 0.4578556 1.2031512 -3.2990615 -3.259626 1.6861889 5.297294 1.553298 -0.45041 -3.9114769 -2.8385272 1.6579973 -0.76050365 2.6300178 6.486879 -4.270687 -5.370445 2.170635 -4.0222344 -0.5955237 -6.496303 -0.5518475 -0.5628787 -1.1662277 -0.49121916 -5.795257 6.0112686 -0.94198656 -11.395112 -1.0986509 -0.36740565 -0.92190945 4.5020633 -2.5086164 -2.8105822 -0.6813131 0.7700615 9.29928 6.4630675 -0.9150307 -7.8386097 -9.555281 9.240088 -2.830256 6.185701 4.2961073 -2.5845397 2.2716105 -0.16946036 -4.669189 -6.1148744 2.777017 3.8112712 4.1956387 2.3634675 -10.481273 4.649712 4.4150176 -0.33100608 -2.1965592 -1.3282229 4.4127026 11.055022 -2.172696 -2.3418067 7.2417693 -3.0851617 -0.6503799 8.246727 -5.1947765 -6.876687 -3.4552689 -0.25910836 2.1208115 5.6622005 0.08571125 -1.3015903 -1.2417729 -2.476095 0.6401072 -6.7138515 0.68279517 4.7199535 -4.2380257 8.5549135 4.176273 -7.5064273 -7.567041 3.8992703 2.3399239 7.082758 -5.501246 4.828376 -0.27607408 10.460076 4.409653 -4.294145 2.5538137 3.2446065 1.2815084 -7.0007343 -2.4255092 1.3216554 2.0189636 -6.363907 4.8741918 0.45619404 -0.1725209 7.58532 3.8365688 -0.024395645 -0.88911986 -9.988009 -2.221847 4.714297 -1.4595454 -3.5110083 -2.9824107 -3.7390838 -10.701751 6.070416 4.5233436 0.40590215 1.0182855 1.2580398 -1.6027874 6.1650734 6.773152 -5.09362 7.4311295 -1.5192648 4.378909 4.0728493 -1.912845 -0.88971967 0.35585147 -3.6492343 -2.7137148 0.16568379 -5.9668355 -6.1683025 -3.2074025 -2.3661873 -4.1946507 12.332086 -4.692963 4.280399 -5.9066434 1.9094847 11.094527 2.7126133 0.746935 -0.6491816 1.1130943 -3.0972044 2.3136742 1.6127639 0.11528312 3.1802363 -6.9121656 -4.8223495 1.7518626 0.87387973 -1.2831652 8.515184 -0.2704566 -5.546005 2.9446573 0.0043339767 8.48549 7.763897 -2.2206087 -8.914428 -4.160574 4.8497224 -6.194548 2.2982972 -8.649741 3.5679832 -4.825353 -0.26046965 5.3477187 -6.04179 -2.162847 -0.6448339 3.6143155 2.9176812 6.1262007 4.3839207 -0.33742076 4.3563037 12.468449 13.24626 -4.0743275 7.088397 1.844724 4.169285 -2.6739194 -9.694558 -6.491569 -5.437149 5.741743 8.519433 -5.7901273 4.790232 -1.0670494 5.2688074 0.11141866 8.330875 1.1095755 6.1205583 -4.924103 5.2575116 -1.5502574 0.23099732 -0.6555079 5.114674 2.4134583	Flavianic acid is a naphthalenesulfonic acid that is naphthalene-2-sulfonic acid substituted by nitro groups at positions 5 and 7 as well as a hydroxy group at position 8. The disodium salt is the biological stain 'naphthol yellow S'. It has a role as a histological dye. It is a member of naphthols, a naphthalenesulfonic acid and a C-nitro compound. It is a conjugate acid of a flavianate.
72193788	9.497353 26.466648 5.8882113 -10.688552 5.30914 -27.908895 -8.614114 15.202851 -3.091554 19.484703 26.935406 -17.741611 4.7345324 10.503197 8.167417 -10.338266 12.885549 5.2791443 -41.986588 16.08707 -18.143074 -17.204107 -17.322836 -23.580399 -20.917181 10.891794 6.211792 28.110867 -11.330902 -18.295246 0.17283067 -3.7784705 0.05697146 18.620869 31.854681 14.039333 4.579184 25.28345 0.54437375 6.666414 -8.553473 -7.836549 -7.535516 -9.286726 -24.825895 3.3430178 7.020182 1.2834806 -4.8369756 12.2897835 26.722605 4.666967 17.978806 15.510426 19.166193 -10.659889 0.114753954 0.8476848 -7.0258074 -17.123024 4.741565 -19.00181 9.721791 27.109087 -2.0855796 0.58554417 6.90714 1.3901663 9.972772 -6.279875 4.8578935 4.77259 -24.369932 10.46734 -1.5519712 7.0207543 -20.756987 17.418152 10.290811 8.506978 -11.714074 -7.210149 2.2444448 19.257973 3.29248 -3.2037349 9.537828 4.8268538 25.065413 -18.674805 -2.2224884 0.56863475 15.575584 0.53706145 -8.44391 -2.6339457 13.232818 -1.9938439 7.7188225 6.9464593 13.621172 10.119384 -16.157324 -2.3351057 -7.057675 3.5395477 1.668694 0.60436743 11.902391 27.24099 -21.515764 -2.8085742 -21.984375 -8.125932 12.378147 -0.8999802 -11.503902 9.634621 19.221107 21.578726 29.63534 -1.1756026 -19.002876 0.70862484 19.984213 -38.62803 35.702587 26.413683 -9.667611 30.343325 20.8167 -6.841549 -21.35717 21.233473 33.51199 -4.2820244 11.04292 -0.33357882 35.29034 21.14422 -3.3191023 -4.8266673 7.852857 19.409565 33.264893 -35.667854 -10.623006 34.373016 -30.788595 1.9802359 14.089855 -1.76297 -31.421911 6.388388 -9.525496 6.985223 17.526232 27.145376 35.75995 -15.471588 -22.718117 6.8466697 -22.369684 -13.404553 17.552599 -9.155858 30.395674 21.190987 -17.934896 2.4224494 6.6502786 17.886686 11.210563 -2.7834318 1.1651056 -3.6389518 33.430332 10.284614 -7.9323945 -7.0347714 1.2456964 -0.20336854 -9.909194 -2.304722 21.681803 3.7769077 -4.957566 -6.7165604 5.947562 3.571083 15.870918 20.133411 4.718414 -6.632415 -0.94077706 13.753088 8.992479 -1.0033476 3.1481252 1.2103631 -6.8100233 -7.9344444 14.065093 14.251051 5.8684745 -1.4952701 2.9542193 -8.933867 14.304873 9.468521 -0.0013891086 7.764059 7.646082 -5.2946205 5.0322566 7.867368 -3.242354 1.8037626 17.146843 -5.5768685 -7.3077064 1.043037 -13.5631695 11.267849 -29.72204 -4.3140335 -13.463896 -0.93621886 -1.5271813 2.85014 4.4250245 13.906555 -6.8786383 -9.588159 1.0009114 1.5100329 25.709166 -7.3247313 -11.079412 -11.285874 2.788558 -1.1985996 0.31601474 -7.1154017 10.704372 3.5773933 -1.1365997 -8.464844 -7.374438 11.476136 21.325884 8.899288 4.5325127 2.810873 1.6481245 2.6853263 13.312857 -23.04343 -13.189354 -7.8134327 0.66216004 -12.794326 -9.146386 -5.9762 8.0458 -1.7002633 15.965262 -0.5645035 16.063797 -8.379747 -4.654066 3.254919 11.563556 -0.6585326 18.095406 17.923502 -3.8838754 -10.262297 7.8189735 -2.3341432 -4.894492 0.4769314 -11.886787 2.932188 17.78731 -1.6275474 1.432625 -11.421607 14.658107 2.754097 16.474407 -2.87666 18.129854 -6.318726 6.708669 -16.381702 0.22956192 9.6471615 6.1116796 7.873747	(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,7Z,10Z,13Z,16Z)-docosapentaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-).
70679229	0.20348352 0.5644639 0.4107464 -1.2334529 0.29229146 -1.3234411 -2.2874568 0.96659744 -0.9533249 1.4122719 0.9203836 -1.0402879 0.89435184 -1.5163219 -1.82098 -2.7105737 1.2450596 0.6624514 -3.5239098 1.5416986 -0.67522824 -1.0924519 -2.5027895 -3.4719691 -0.7329595 1.9330127 1.650442 1.8742512 -1.2272215 -3.3296647 -0.5887927 -2.025513 0.15630245 2.3940625 1.8204172 0.21389402 0.30999213 3.3149176 0.45462447 1.824398 -1.5658665 -1.5772914 -0.25080124 0.051088512 -3.0176702 0.15422913 0.6699641 -0.35775855 -1.2137444 0.23212364 2.907343 1.1694064 1.3080059 2.7200274 -0.32026765 -0.80087334 2.1195755 -0.39031038 -0.8801259 -1.6579144 -0.1586077 -0.8777247 1.000593 1.483686 0.24043685 0.5630559 1.344994 -0.345001 0.10841552 0.85735667 1.6521358 1.8429497 -2.5486603 -0.41773558 -3.4288754 0.30835876 -1.2563825 -0.86765116 0.76526743 2.1446352 -1.1095743 -2.1833055 -1.9702978 3.2614872 -0.55206776 -1.512049 -0.21769506 1.4879581 1.4541917 0.73931736 -1.2318836 -0.6247686 -0.74203056 1.0373031 -0.17416565 0.303488 0.91780734 -1.3002251 -0.46801043 1.5105336 2.4691474 0.73036134 -1.4423414 -0.7809584 -2.198948 0.5003004 0.42277187 -0.44463238 -0.008530945 2.0590339 -1.2300428 -0.3455012 -1.6196119 -1.0188252 1.5988805 -0.5716113 0.8355451 0.47663683 0.020440377 2.2484093 2.6011763 -2.0660787 -0.7053083 -0.33775052 0.5338477 -1.9489629 2.6591828 1.5668509 0.2613041 1.7730056 2.1710038 -1.7381804 -0.99816084 0.92946136 2.1456647 -0.6654874 -0.15893266 -0.92872137 3.985172 0.8833628 -0.4495563 -0.35088342 2.5533018 1.95611 2.329003 -3.021065 -1.8524354 2.6836348 -2.4165611 0.1816345 0.73520625 -0.19708604 -0.71603644 0.13627827 0.34225863 0.4846753 1.6947697 1.8529544 0.85267144 0.6482577 -2.7315607 0.4103032 -0.6521531 -1.1225597 1.467207 -3.011836 2.149926 1.5274289 -0.6911896 -0.19669175 -1.7592201 0.44971374 2.1425176 -1.3817044 1.061962 -1.3368971 3.0856996 1.2718574 -2.795295 -3.2885673 2.4442012 -0.14095879 0.07725941 0.16741443 1.6173342 0.7638341 -1.2874107 0.28597552 1.4541472 2.0007997 3.7622643 1.9595346 -1.5053831 -0.45549163 -2.337444 0.5405226 0.6834309 1.812165 2.1618881 -1.5075076 -1.265833 -0.8439212 1.2993248 1.4037454 -0.45165133 -1.4193122 0.14284113 1.1178986 1.1480342 0.42509976 -0.7361393 1.608632 0.16685598 -1.172093 2.3962216 0.46956682 -2.9197834 0.09688592 1.3117656 0.93614787 0.9981283 0.77231526 -1.3570443 0.5700677 -2.266902 0.72696084 -0.035762817 -0.025872797 -1.6721629 1.4770988 -1.7054578 1.380096 -2.7047157 -0.40037903 0.59063506 0.77180487 1.293992 -0.18186104 -0.22049549 0.30983362 2.7406003 -1.2818034 -0.4431169 -0.7198979 1.2977899 -1.0215673 0.9818101 0.05887205 -1.5694089 1.4969323 2.523588 1.2068387 1.4911686 1.3155736 -1.0528193 -0.32173723 2.6122463 -3.2045505 0.71342236 -1.9809425 1.0238373 -1.9325414 -0.24148285 -1.6840373 0.6366164 0.07197266 1.730057 1.3553425 2.4314146 -1.9070908 -0.3512042 0.6212234 2.840759 4.458528 3.15937 -0.30339232 0.70875055 1.4372568 -1.2525642 -0.4775927 -2.338549 -1.9732752 -2.7501159 -1.4514183 2.6294556 0.22027566 0.26353985 -0.68715596 1.2480557 -0.7394891 4.625482 0.87922335 2.728817 -0.6352522 -0.04198373 -3.142375 -0.6081281 1.2473923 3.4245074 1.9330927	N-(cyanomethyl)glycinate is an alpha-amino-acid anion that is the conjugate base of N-(cyanomethyl)glycine, obtained by deprotonation of the carboxy group. It is a conjugate base of a N-(cyanomethyl)glycine.
9548783	2.1900468 2.9111636 1.2928512 -0.23002982 -2.279982 -2.256034 -0.38386804 0.73191035 0.37403226 3.2459512 4.1433144 -1.7853888 0.07958614 1.2542225 1.4043282 -2.8283095 -0.5951059 -0.8501349 -2.1187143 1.4193078 -2.7531128 -1.6070548 -3.7653878 0.22124124 -2.8048902 1.224401 -1.0634509 0.044337306 -0.6670406 -1.996557 -1.970608 -0.8968512 1.0351927 1.8724095 2.3502364 0.57808656 -0.7026364 0.44424662 0.57319903 1.7339624 -2.5570827 -2.2954438 1.164072 0.5828982 0.3607884 2.6474576 2.076285 -1.8808491 -3.8734465 -2.4429438 3.7972088 -1.7854662 2.233336 2.2524319 2.1934392 1.986402 -0.055710357 0.3751395 -1.4617671 0.0067563355 2.726666 -2.0045373 -0.7742672 -0.30661052 0.7458004 0.1747824 1.1206608 0.32917404 -1.5041476 -1.347613 1.3114626 -1.0827596 -2.2522624 -1.4743277 -1.0208248 -1.4956613 0.31174597 -0.5246178 0.7956755 0.34689373 -0.20348282 -2.5296075 -1.6016868 0.53786516 -0.8510876 -1.0257791 0.86014426 2.441276 0.66055804 1.1025081 0.00578007 -0.042700857 -0.8609184 -1.0438517 -1.2826025 1.2980666 2.9518988 -0.52342314 -0.37171605 0.72298443 2.4684262 -0.537792 -1.7500061 0.28796992 -0.70200235 -0.12425416 0.16558334 1.026023 1.4116242 1.2329628 -2.024771 1.0860653 1.4498191 -0.6560929 2.473675 1.8613409 -1.1772109 -3.677434 1.6573638 0.62439704 2.6616693 -1.4282306 -2.8826427 -0.06501503 -0.36563239 -0.71232134 0.7756417 0.7557931 0.7735878 0.9187398 -0.9135737 -0.23631719 -0.6775202 -1.1409811 1.3384724 0.7345207 3.6236098 -0.14103158 2.6417892 -0.98228735 -0.0061610676 1.1734744 1.834538 1.0595179 2.1113956 -0.66173154 -1.3304594 3.0524328 1.5256636 -0.47349244 -0.14425912 -0.6519111 -1.7178189 -1.353739 0.7581539 1.1354315 1.0478194 0.7274902 -0.13242595 2.1515772 0.35306647 1.2598166 -1.6088231 1.1608307 0.97901237 -2.4620175 3.0639448 0.5384858 -1.2034107 0.79249394 1.1275405 0.29223675 0.1504048 -0.58345836 0.85713935 -0.55178535 1.8772509 1.7627447 2.5551672 0.14610288 -1.268656 1.2665336 -1.1763281 -1.9333203 -1.4052405 -0.68404436 -1.7156837 0.9662766 2.1951787 0.284804 2.0008478 3.1170716 -0.16726261 0.85966074 -2.0850692 1.2590142 1.8732537 -1.4568951 0.73714584 -0.61913323 -1.0650426 -0.12606189 2.2952828 2.9442084 0.33894885 -0.7566595 0.87578034 -0.012881855 2.2111235 1.3741636 -0.7948247 1.7315112 -0.043306183 0.5568958 1.6563078 -1.5315264 -0.7929874 0.69632757 1.3655207 1.3033372 1.3850867 -2.7722774 -0.1926378 1.5511616 -1.4370198 -3.0383954 1.4270884 -2.0846062 0.5287462 -0.5278761 -0.19254561 1.75211 1.0849783 0.88665414 1.7855616 -0.79891527 0.15750141 -0.971718 1.0744425 -1.1683083 1.2690712 -1.6330299 -1.5058452 0.8229011 0.042233214 -0.14529338 1.2728298 1.1865506 -0.661927 0.36964312 0.78084075 0.86393166 1.0831985 2.3609686 0.55037963 0.14525262 -0.11598341 -0.91748136 0.3921016 -0.8565639 1.118659 0.23349765 -0.848011 0.37811363 -0.046298753 -1.0380057 0.73792833 0.8630793 2.7382302 0.3624272 0.36540294 1.9664412 1.3649985 2.2056847 2.291093 0.22803503 3.1860256 0.4157153 -0.74194586 -0.27933845 1.1334912 -1.5087205 -2.4386382 -0.22359222 3.4935238 -1.8881124 -1.5048323 0.5434512 0.25032488 1.8427982 4.3604565 0.14579593 1.4404426 -1.6911943 0.6831685 -1.5486434 -1.2787635 2.0837257 3.503364 -1.2275987	Orthotellurate(4-) is an orthotellurate ion. It is a conjugate base of an orthotellurate(3-). It is a conjugate acid of an orthotellurate(5-).
56927937	-3.7494335 5.6623774 -3.5998938 -0.760363 -6.6421123 -14.572481 1.2568357 -3.0006478 11.919485 9.507571 5.41256 -5.4591 -12.267652 20.405993 6.8455505 0.37952536 16.126982 -7.805351 -34.36544 13.039661 -7.5035233 -25.502405 -14.1144 2.1127424 -11.618416 4.4429374 -3.0791 15.297592 3.5247436 -14.36419 8.275184 -5.4375296 -4.0945883 15.148801 27.717636 -3.4515326 -8.127599 16.680204 -8.8376665 -6.625495 -14.420962 11.907706 3.8066792 -9.910698 -3.431604 -9.319907 -1.0253794 3.9420044 3.2136228 24.180387 11.175981 -12.758876 15.817304 -2.0554872 15.695222 8.2520685 -10.561541 12.961557 -10.448628 0.224292 6.8185544 -5.0784783 -1.6812338 23.752243 -7.625571 -4.3957596 9.173737 11.483942 3.2685263 -9.6823845 -9.618931 2.2566137 -20.815638 3.9878502 5.231472 -7.167467 -19.142082 17.709389 4.3051977 11.703876 -14.034812 -1.2335033 -0.42203707 11.078536 5.081453 -7.9965177 11.254031 -8.944651 16.932266 -8.33386 -2.8618696 5.3318415 -3.1576273 0.8013409 -8.323728 5.0582347 5.489451 9.154756 8.259964 -9.179693 12.620063 -13.700337 -15.142702 3.202579 14.714657 11.048912 -2.2525892 -12.391537 -7.26673 11.353628 -13.743386 5.233475 1.0161297 -7.57699 21.410715 -12.135214 1.7619387 4.8235583 12.958641 8.849343 7.3077354 7.7436852 -9.85886 -0.9274866 14.079555 -30.662094 25.425974 5.0453677 -14.331501 16.089466 4.901701 1.6313527 -23.090708 20.416914 28.885132 7.2862816 11.09326 1.7380496 18.226286 22.53904 -9.3103 -2.2380762 -5.449333 1.1298884 14.582451 -4.4435096 -10.168421 18.612722 -19.566603 -0.7306787 2.3653798 4.5142756 -21.766226 6.36641 -0.9696228 -2.1649323 21.80692 8.005223 19.0888 -14.295474 -19.47813 3.6498542 -11.125075 0.36208284 2.348092 -1.0592806 31.731724 16.973877 -21.635597 -4.7176867 12.702566 22.440468 4.914502 3.9774282 -10.408777 -6.0705686 7.5811653 16.161125 -2.6010373 0.8776493 -15.843939 3.5901198 -14.301757 -1.5592825 0.84273326 -11.987154 -5.5458064 1.3717446 5.9983115 -0.9478339 6.440856 8.66003 2.7032044 7.1708946 9.806114 0.28949118 6.1507716 -1.8513873 2.387011 9.480548 4.728199 -0.8036036 7.546428 20.80699 7.107573 2.623513 -0.24559021 1.2101864 0.38279092 8.180031 2.7789133 -4.7958183 -4.483302 -12.275327 -3.4041603 10.3572235 5.114089 3.7583773 -1.5669397 -3.026565 -0.9285071 -10.238067 -0.012057073 8.497889 -7.268247 -14.489882 -13.425274 2.0542142 5.367417 4.411582 4.976214 2.469228 5.893834 -0.7669894 -4.0415697 1.1955466 9.312402 -3.7543147 -16.064274 -13.101858 -6.123254 -1.1530231 -5.1160245 0.535162 3.050106 -1.0228786 2.9546678 -1.9236351 -2.2173166 -14.216343 9.261016 2.4657223 -7.9041085 13.432978 7.353066 11.398252 6.078858 -15.98038 -3.0593586 6.188884 -14.34544 -0.13615769 -9.531334 -6.8108397 -4.0817833 -1.9967301 5.763086 0.7008257 14.301368 0.35825083 3.8154724 -12.118394 0.6836339 3.479657 13.884222 3.389518 -1.7945601 -2.2083113 3.089387 0.0540116 -13.506158 -8.774141 -2.103738 11.462022 5.6356783 -13.595455 -11.577464 -5.9926643 19.297722 6.902589 0.18624088 -13.58958 26.778652 -2.6419308 -3.5950458 -24.143208 -0.84828633 -6.633037 3.6401756 11.404465	Erythromycin B(1+) is an erythromycin cation that is the conjugate acid of erythromycin B, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3.
72205181	4.8715625 9.596749 0.779921 -6.5722303 -2.0446994 -6.4387746 -6.940277 2.3971572 -11.02979 7.5585575 12.827221 -7.706819 5.063462 2.732634 2.169251 -4.455219 6.136266 5.5934834 -13.560826 3.725458 -1.6653192 -3.1646562 0.22146417 -10.033984 -6.042881 5.1787496 4.094436 12.137211 -6.0034237 -7.0963764 -0.47173762 -5.05207 -4.1151 5.449361 14.403545 8.709068 0.15051429 8.445147 -0.31593463 5.8686876 2.0861022 -8.604594 -1.515707 -0.82087994 -9.153051 4.0907955 -0.55158114 1.825622 -3.164855 3.6655262 8.350892 6.6513915 6.7762985 6.6827335 1.5116531 -5.3415747 -1.8776114 1.2292556 1.6298981 -5.2971387 0.86481446 -10.346558 -0.21934646 12.402507 2.720334 1.4235032 2.6899428 -0.55984133 4.916777 -10.30896 6.0509496 -1.7089863 -5.5721545 1.4555336 -1.7204154 3.4438386 -4.3923316 8.817706 4.494002 3.6730235 -4.6659703 0.787927 3.051488 12.06228 2.094282 -2.2610354 -2.7575903 -0.76767874 11.262962 -7.829343 2.874854 3.0147026 8.317761 -2.6555767 -1.7461925 0.48036328 -1.5942329 0.30123127 0.47643185 3.8205051 4.679896 0.9673402 -6.4284806 -2.5087256 -7.078969 6.8472276 -2.5166981 2.4474525 4.32279 7.1658235 -5.548209 0.42984974 -11.950747 -5.7985277 -1.6171333 1.2551743 -8.385321 9.017771 6.683852 10.437666 14.054536 0.63937306 3.767954 1.4794302 9.109677 -18.407133 9.675466 13.5451 -6.079527 9.512958 10.490855 -6.724341 -4.8293157 2.420907 8.748743 -5.999294 2.8234391 0.0978629 13.135474 3.9838767 -2.7291355 0.5580143 3.7071204 5.5246854 9.237781 -16.178701 -4.6779876 9.388138 -7.5041666 -1.1153415 -1.637893 -2.868463 -11.001563 3.5444665 -1.3052814 0.18572164 -0.2398615 9.508361 14.715142 -2.838284 -11.460067 7.209463 -0.26348162 -5.3337007 9.826875 0.8894036 3.6252906 10.601128 -3.2458582 5.5977693 -0.6996337 9.243578 -0.8595818 3.7292306 -1.6370777 3.4420085 13.180409 3.6491532 -7.332604 -6.1701336 1.5557063 2.112467 -7.0793695 -0.1406348 8.076676 3.526532 -5.097224 -2.4159837 4.5686703 7.482292 3.0415425 11.698624 1.3430269 -3.1353521 3.8778913 6.6335034 7.6241245 3.9375248 6.929201 2.411639 0.75727546 2.520605 1.585614 -0.4590093 3.4557657 -5.2062917 1.2383738 -5.9732056 4.430832 -2.5999067 -2.730995 3.5956628 7.9039383 -9.624152 5.0363674 -4.3981967 1.0338798 -7.9730396 6.5548744 -4.83304 -4.0970635 10.330569 -6.113716 4.4275637 -16.637447 5.408939 -9.031262 -0.62689775 -4.648912 6.3394475 5.13913 1.9743598 -0.2377978 -5.3669767 3.577329 -1.3324417 8.877807 -3.630961 -8.647992 -8.085085 -3.793176 -1.6395513 1.8936317 -3.3060348 0.5929595 5.3581448 -3.2828927 0.0037060976 -5.190025 11.7059 9.437098 2.0302646 -0.97603524 2.706107 3.930151 -6.6520166 10.9474325 -1.9132818 -9.749836 -5.8860364 5.6286726 -5.674845 -4.5190315 -4.4254394 2.378978 3.6546915 9.191713 -4.2900662 9.0136595 -2.6649683 -4.8000627 -2.373305 -0.12699533 2.380026 -1.2845432 13.080093 -0.9763608 2.8770444 7.7112894 -5.119316 -8.580076 7.209151 -3.474108 3.036508 8.049568 7.634049 1.0944264 -4.10676 7.9483414 7.8926353 5.689737 1.7400765 5.569531 -1.7510223 2.964319 -2.0336916 1.971963 1.5624759 2.1846516 2.0881374	(4Z,7Z,10Z,13Z,15E,17S)-17-hydroxydocosapentaenoic acid is a hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,13Z,15E)-docosapentaenoic acid in which the hydroxy group is located at the 17S-position. The 17S-oxygenated product of omega-6-DPA which possesses anti-inflammatory activity. It has a role as a human xenobiotic metabolite. It is a hydroxydocosapentaenoic acid and a secondary allylic alcohol.
10467350	0.34215966 6.669606 -3.1750722 -1.107934 -1.0513214 -4.0478683 -8.139593 1.7760777 -3.5176075 2.2183468 3.6721134 -4.7083144 -0.7114181 7.314248 1.6715636 1.6737717 3.839139 2.7073746 -4.7484417 4.3035398 -5.9722414 1.9495035 -3.3614948 -5.740135 -0.7193792 0.75191814 -1.8534709 7.0155373 -2.0231903 -1.4540231 0.29369947 0.65636814 3.5572379 3.1990173 1.010563 1.4195149 2.6958158 1.0221616 -1.0724623 -1.5120547 -2.8586116 1.1338303 3.0731325 -1.5208168 -0.86455387 -3.3090746 5.1979914 -4.2876506 -0.07065263 0.30358458 3.6829028 -1.3907292 2.558785 0.817337 -2.9762206 0.47540987 -1.7980592 -1.9990821 -5.317551 -0.33136785 0.3132631 0.7935282 -1.5778784 3.514249 -0.8075689 0.05833661 -2.8659317 1.6881992 -1.6391972 1.3922687 -1.1129773 4.3369274 -1.3790308 -2.3108528 1.0172557 -1.8375835 -3.252417 6.586301 6.823974 5.6176853 1.3475715 -3.4965107 2.019349 3.4093292 -0.9764824 -3.2600005 3.0121949 -3.7849152 8.754826 -4.7582536 -0.69954264 -5.798148 -2.1046033 0.5534476 -2.3384404 4.057925 -4.1774344 -0.5949572 -4.974085 -0.21915959 -2.2367828 -5.9169183 -5.771193 -2.0456638 5.935116 0.9431632 -0.9849552 -4.1823287 -0.7715334 3.9104595 -1.5768085 -3.6801915 -1.6032921 -2.9565628 9.108941 -6.589209 2.1421435 2.1703713 3.9016159 4.619167 0.0858911 -0.4462471 -6.4443808 -0.44324887 8.967081 -6.480936 7.1271133 4.0952435 0.80677944 3.3572593 3.4645035 0.4561776 -8.591943 2.5959995 8.443087 3.0336833 1.0386738 -3.1760945 0.5063764 5.470241 -2.0021386 -1.1054051 2.7729537 5.789411 5.5632005 -2.741301 -2.9624748 2.9128025 -5.374261 2.6413336 5.622439 -3.522003 -9.0885 -0.54379493 -1.7824847 -1.97052 3.9853184 -0.62034065 1.5178028 -6.583372 -1.4410547 -0.9538375 -8.294556 -1.9689493 0.49398085 -4.507609 8.687446 2.588336 -0.66561216 -3.7414265 -3.7505324 -3.7966926 6.1224036 -2.815177 3.205778 -2.4349046 -1.0394982 2.0268154 -4.048002 2.7776859 5.249057 0.5239796 -3.326942 -1.3665591 5.9378986 -2.1440332 -2.616198 1.6993275 -2.3325152 0.5982569 8.153028 -1.9408528 0.85398376 -2.8020997 -5.9448338 -0.67353225 1.6253949 -1.5328407 -0.30977514 -0.014079288 5.954166 -6.9570675 2.8919277 1.8845302 2.3508182 4.2064705 1.1184353 -2.5165176 3.3049784 3.9685826 0.88992524 5.7364883 2.2229614 3.272322 6.1519446 2.4050307 0.87621826 -0.9997064 -4.7473993 -1.6447614 5.852404 -11.1016445 -4.4204216 -5.035825 -5.555281 -2.9014392 4.7306576 -4.7382927 0.60230696 -2.4836998 -0.864002 5.0582423 3.7782757 -1.384573 -0.42481753 1.8396939 -1.888854 1.9705153 1.573895 -1.1334631 0.06719272 -9.501074 -6.498531 1.2233758 -2.8927276 -2.767559 4.0854225 1.7663012 -3.86182 0.8208501 4.598071 6.2884526 4.886427 -0.78130245 -4.195603 1.5239245 5.371312 -7.756716 0.13924113 -5.0290647 -4.5990944 -1.0523704 -5.7739825 3.912485 -9.644701 -2.464917 -3.275692 0.10932334 2.202066 5.234557 0.72176445 -1.0271827 0.13108703 7.390339 9.931608 -6.224744 2.049082 1.6794225 -4.569626 -2.964734 -8.212008 -6.7719827 -5.86878 4.119383 2.4236557 -5.3845406 1.6630166 -1.3756444 4.1359625 -1.9397724 0.8994754 -0.457632 7.9265614 -2.1378222 1.3459721 -4.655615 1.272106 -1.261439 0.80280536 3.4264922	N-demethylmirtazapine is a benzazepine metabolite resulting from demethylation of the antidpressant, mirtazapine. It has a role as a human xenobiotic metabolite, an alpha-adrenergic antagonist, an anxiolytic drug, a H1-receptor antagonist, a histamine antagonist and a serotonergic antagonist. It is a tetracyclic antidepressant and a benzazepine.
10959555	-2.3608708 2.9729984 -1.5666283 -5.219526 -1.7679689 -9.315079 -7.109699 0.6481246 -3.8146238 3.6666098 12.290013 -9.786058 5.397416 12.146246 7.9612484 -2.1932724 5.588926 -0.07002965 -14.237371 4.792002 -1.4124937 -5.644452 1.7010796 -10.243386 -1.3661401 -2.8290622 2.3672242 14.227092 -3.7434363 -2.8298185 0.5175721 -2.3094923 4.017153 3.493053 3.4041557 6.061233 3.2112713 2.7383897 2.121533 -1.2886813 1.1703265 2.162592 -1.2148756 -9.287353 1.3439095 -4.1460114 7.1995287 -5.9055924 1.7517945 5.60864 8.305884 -1.4244286 3.6720042 5.922358 -0.04393044 1.2552711 -6.8318005 -4.1764703 -3.3221912 -3.159116 -2.4197276 -2.0372386 -2.455934 5.8518744 -1.8382885 -0.3358863 1.9224148 -0.2940122 1.764931 2.825787 4.701118 0.2257095 -4.942067 1.9065841 -3.6778395 -3.2624493 -10.646043 10.231675 9.363195 7.255472 -1.2626327 -5.0267463 -1.7503846 0.86585116 1.7819142 -2.4165218 -4.004408 -5.192422 10.274146 -2.4552355 -2.9627054 -5.0232105 3.9810839 1.0035787 2.367729 1.4072022 3.6901991 -0.1281257 -4.9503584 -1.2046417 2.2028797 -7.9020615 -8.477867 -4.1159444 1.4841559 4.253523 -0.2505528 -6.9297376 3.7937117 0.08110201 -3.481106 -2.6558673 -8.198224 -3.4559824 5.7827444 -4.645754 1.7790153 3.0291784 2.129119 8.191126 5.575688 -0.73121256 0.7370602 -1.1348246 8.142952 -11.248636 7.1743975 6.9850607 -4.9494996 3.654511 4.3324094 0.16454501 -12.226951 2.441855 9.864943 4.365592 -2.3321195 -2.67828 8.65321 9.327177 -4.843016 -0.82730746 -3.5663323 4.8367825 10.096794 -14.690676 -2.596066 0.69643116 -7.734419 2.334006 5.2817173 -3.0927327 -16.351828 5.1023107 -0.6857756 2.5076156 5.108479 2.8153691 5.103975 -9.374952 -7.9387116 1.5513946 -0.25584278 -4.922507 9.479627 -3.095185 9.281308 9.1811905 -4.9661536 -3.8898969 1.4976573 6.1036706 5.5498667 0.85235244 0.66177016 -2.0707097 7.681605 4.0886903 -6.453926 -0.10584828 6.4079547 -2.2813737 -9.797791 -4.178698 5.5944295 -2.5350316 -9.121654 2.1494858 -1.0854273 2.1225655 4.70715 1.2657954 3.3254623 -1.3468626 -3.0147963 1.2966154 7.295884 -3.937701 1.5816662 0.6563403 2.755794 -6.27456 3.4912703 3.8498473 -0.81789505 -1.5280155 0.43415692 -3.6093056 6.849364 2.0246148 -3.697253 6.5062084 2.4921906 -3.4664013 5.687023 0.94540673 0.1942367 2.584398 1.3772436 -2.3527153 3.4250562 -3.1701846 -8.971174 1.4013672 -8.4909315 1.8383833 5.3027 -0.8891436 0.70045483 -2.4047618 4.501048 10.417582 -0.07776415 -4.971092 -1.7251883 0.20884992 -3.5054045 -1.7170758 -2.5774558 -4.283942 -0.06580835 -1.8864589 -1.5998825 -2.1559925 0.6418514 0.4809589 1.535873 0.32688767 -3.6260877 3.9229949 0.18964517 6.1685734 3.7696743 0.42784578 -3.9792233 -3.4295633 3.2158153 -5.657068 0.6608641 -5.824838 -1.6902701 -8.603256 -7.0633683 2.727728 -7.165903 3.3212218 0.6612625 3.741872 1.2820625 3.495132 1.4190483 -4.7318406 2.2725902 10.390259 6.2001734 -2.6135771 3.6980042 8.013803 3.9205878 -0.5134969 -12.949201 -1.3600199 -8.415274 6.3366413 5.782764 -3.963012 5.9204483 0.19686446 7.3037653 1.7899786 3.053931 2.4858618 7.0387845 -1.8480057 1.2842788 -5.2607627 1.2805116 -0.5958695 3.2760422 5.5218673	4'-O-methylxanthohumol is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4, methoxy group at positions 4' and 6' and a prenyl group at position 3'. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor. It is an aromatic ether, a member of chalcones and a polyphenol. It derives from a trans-chalcone. It is a conjugate acid of a 4'-O-methylxanthohumol(1-).
4296	0.16317753 5.121605 -2.6749425 -0.33622447 0.51436985 -1.3214791 -8.893496 -0.26722708 -4.596489 2.9462917 5.191171 -2.9445639 -2.0988371 7.6087418 -2.497004 2.6254478 6.872804 -0.22532138 -5.2263913 4.852789 -8.567039 2.956262 0.30503458 -6.0116253 -2.4556694 -1.086153 0.3101848 5.1432576 -0.118332766 0.73348767 -1.9861318 2.7525887 3.4446177 4.804698 -1.3199795 1.0786221 7.002337 -0.06584167 -1.8344893 -2.1522326 -3.9948595 -1.032184 1.4838017 -1.547456 -3.0711715 -1.9269257 5.133402 -5.114067 0.6907671 -1.0427028 3.4799833 3.145666 3.1397133 -2.2333715 -3.5934296 2.7238374 -0.5071209 -3.5926552 -5.24677 -1.5295464 4.246494 0.7781172 -0.11267698 1.5546881 0.7071835 1.3526832 -0.010274157 1.3381392 2.099234 0.7415863 -2.0963519 4.171771 0.29249635 -0.9172611 -0.78901553 -2.7818 1.6270477 5.1145015 8.407934 1.3364091 3.715601 -3.8540413 0.49155724 1.2161876 3.1871138 -4.8934836 2.2846594 -0.13342771 9.944975 -2.294899 -4.031679 -8.000809 -0.31030858 0.6114661 -2.3024018 3.9758935 -0.8458772 -1.4911826 -4.976736 3.319148 0.8217252 -3.9713645 -1.3620112 -1.9684737 0.9896754 3.178003 -0.6168259 0.58135915 -0.19329165 4.793295 -3.1528876 -2.229661 -0.08592318 -1.6690396 3.3198822 -5.260199 -3.646598 0.87365425 1.4395993 2.2340572 1.7292897 -4.003893 -6.0452094 -2.0066814 3.7771988 -5.6224895 7.3718405 5.825075 2.175433 4.665203 3.3171804 -2.6456313 -10.691014 5.921719 6.287435 4.085586 0.8856006 -3.009141 -0.38284245 2.360091 -1.2807851 0.7638928 4.750669 7.032275 6.3270874 -5.6728163 -4.197594 5.715187 -4.0670195 2.8498363 2.1618955 -5.3076205 -3.2452214 2.0314636 -2.9034452 -2.4494865 3.0617414 2.802442 1.4067861 -3.4299328 0.64589804 -2.1798515 -7.1843925 -0.9616779 -2.0595877 -3.9987469 9.046545 0.3703326 -1.7246786 -3.689268 -3.7128546 -2.109904 7.1042094 -1.916737 6.6616564 -4.2710204 2.9849024 1.2719605 -3.379116 3.557637 7.6517124 1.9026934 -1.8493799 -1.1115474 7.173257 -0.75595546 -4.415211 2.0922854 1.011499 2.6579254 10.339824 0.36156675 1.7796407 -5.9007072 -3.8128757 -0.9596032 1.4021609 -1.943257 -2.3211393 3.1019933 4.540124 -2.2377536 1.23139 0.72805965 0.38332385 4.3349714 -0.9738158 -3.4170537 2.6694922 4.2483473 -0.35491937 3.7181194 0.97906554 4.2931166 7.355772 1.7513849 -0.9935492 -0.10998243 -6.7652297 -0.83596 6.815207 -7.2489715 -5.7562623 -7.698757 -4.79242 -2.5130768 2.2358534 -2.2266974 1.6139799 -1.0694444 0.51373845 7.6389065 3.627882 -1.8674388 -0.3010269 3.0361283 -2.5949757 3.784483 2.432849 -1.3290968 1.2652066 -4.8359466 -4.391799 4.5443115 -3.164601 -1.1651474 5.0306077 3.5635912 -6.386444 1.969562 4.068537 7.867692 8.339156 -1.1706827 -8.159 2.2709558 3.809009 -6.8022914 1.34942 -4.924607 -4.488306 1.7394985 -4.6378403 2.8500178 -7.588669 -3.9291766 -1.705582 -1.0741285 2.305474 3.8083127 2.0641763 -0.6122338 1.4374471 3.70263 11.274386 -6.032389 -0.3280366 0.59574676 -4.057661 -2.542127 -8.935868 -2.894262 -8.2322855 4.199688 2.6281455 -2.537415 -1.0803336 -4.7609043 0.5323599 0.7306132 1.8494523 0.38288507 7.481551 -3.118164 2.4936662 -6.4521565 0.35209554 3.709151 0.275045 2.646216	1-(3-(trifluoromethyl)phenyl)piperazine is a N-arylpiperazine that is piperazine substituted by a 3-(trifluoromethyl)phenyl group at position 1. A serotonergic agonist used as a recreational drug. It has a role as a xenobiotic, an environmental contaminant, a psychotropic drug and a serotonergic agonist. It is a member of (trifluoromethyl)benzenes and a N-arylpiperazine.
122391353	3.4501355 8.377785 0.86398524 -6.062753 -2.759561 -6.03358 -6.5471573 1.031669 -10.698319 7.8011065 13.104131 -7.4393196 4.6200414 2.044796 1.9582381 -3.537611 5.7551994 5.7038226 -11.998769 3.2932224 -0.6847974 -1.6607872 0.96797884 -9.769696 -5.744668 4.9086695 2.5761473 12.326916 -5.3567705 -6.50261 -0.15703447 -6.2651587 -4.7751756 5.169548 14.516841 8.546809 0.21943526 9.496601 -0.36613896 6.0847964 2.2078397 -9.397624 -2.6941586 -1.6792139 -9.402777 3.642255 -0.30885857 2.2627199 -3.3487685 5.5343122 8.512856 6.595623 7.8827534 6.82672 2.3301945 -5.6155996 -1.43406 1.9325855 0.42775732 -5.2770166 0.9130202 -11.274883 0.057709754 13.779573 2.6430821 1.232096 3.1968913 -0.4816684 4.818472 -10.477179 5.08762 -1.0692447 -4.7301984 1.4416312 -1.4576571 4.065633 -3.4368029 9.425067 5.5260844 3.2253075 -4.4931006 1.1089904 3.4540584 11.911822 2.7866428 -2.215752 -1.6865938 -0.14980775 11.6706 -8.725332 1.9064287 2.7837663 8.49472 -3.2438335 -2.2264879 -0.3807441 -1.7120457 1.0358049 0.78621054 3.4659758 4.2184234 0.8696744 -6.6499443 -2.6609101 -7.3877606 6.005171 -2.2217531 2.1626751 4.521049 7.4840527 -5.1575274 -0.00320163 -12.659809 -5.700159 -1.5852572 2.3707294 -8.599146 9.551191 6.8349314 10.006639 14.351583 0.8679567 4.2379136 1.1719561 9.865794 -18.913694 9.692265 14.871407 -7.213619 10.699579 11.007659 -7.814442 -5.3520207 2.5934114 8.928763 -5.615134 2.89078 -0.14197229 12.923954 4.404054 -3.5922825 -0.3387839 3.040661 5.229339 9.141274 -16.739723 -3.881403 9.686404 -8.252195 -0.71214896 -1.8654132 -2.8705583 -12.201959 2.8374817 -1.7237737 1.3913261 0.4694498 9.1430645 15.028814 -3.8135874 -12.009896 6.3557897 -0.7699926 -5.5171747 9.9207325 0.914734 3.4974475 10.497375 -3.986981 5.7545104 -0.34526342 7.6961293 -0.06388122 3.862763 -0.5940999 2.9036877 12.779143 3.76687 -7.450602 -6.0561805 0.6744418 2.4175436 -5.6614404 0.35097453 8.720408 2.6105475 -5.0287533 -1.7510706 5.14726 7.5962777 2.259205 11.551628 0.94690937 -2.1594658 3.48904 6.5269074 7.9263916 4.321003 6.1085315 2.756781 0.30072066 2.4615982 2.6276383 0.0657437 4.120394 -5.608388 0.9644585 -5.6918674 3.8923745 -2.2037265 -3.136585 3.7988262 7.4770184 -10.066725 4.8869085 -4.49219 1.533908 -8.575047 6.5154305 -5.4760513 -4.542526 10.915546 -6.4313354 4.640925 -18.04301 5.7690606 -9.076768 -0.52314395 -5.1027837 5.985204 5.9772096 1.8881276 -0.6828971 -6.3406806 4.2389064 0.006575281 11.114238 -3.3177905 -9.451933 -7.5103364 -3.1626556 -0.79140264 2.0268953 -2.3297274 0.6902683 4.69908 -3.3861113 0.27111083 -5.370236 13.214267 10.315248 2.2256024 -1.670624 2.6914728 4.1422434 -6.461583 11.388987 -2.461417 -9.432915 -5.515287 5.4474382 -5.3509955 -4.22256 -4.05865 2.3107584 2.947737 8.325268 -4.4004116 9.62889 -3.0878522 -4.683303 -2.1251965 -0.92342347 2.3354797 -1.3352932 13.705196 -0.9380048 2.1771927 8.024792 -5.41757 -8.461575 7.9268107 -2.8052266 2.932395 8.216996 8.32956 1.1623242 -5.4532933 7.69035 7.683837 4.9268837 1.2654577 6.034595 -2.385857 3.7931857 -2.3337026 2.444602 1.339827 0.67275167 2.3034322	(4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid is a hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid in which the hydroxy group is located at position 20. It has a role as a human xenobiotic metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoate.
3468	-0.98571324 8.957328 -9.532514 -1.7826174 2.879653 -7.976409 -10.528838 4.033205 -11.26332 12.380929 10.105827 -9.776483 0.7616659 11.9360695 12.973919 -4.910862 2.530916 -1.0581772 -14.673171 4.9618607 -6.9818745 -6.326303 -0.494162 -3.9406908 3.247635 0.7407913 -4.2318044 7.733507 2.9799867 -15.381044 1.2650851 -0.33333826 -1.4599416 6.968709 4.2323112 4.8264365 -1.3095157 8.879374 1.0575179 -3.6295438 -2.5179076 3.7435188 4.6803656 -9.838022 0.25777417 -0.55248004 10.103842 -8.506277 -2.9857798 5.0939236 11.908081 -5.063415 10.903254 3.4435444 1.0584595 -0.39989626 -2.58609 -8.416455 -7.32658 -0.08072491 4.277008 -1.5259029 -0.8659996 1.9537038 -5.1504803 4.5886006 1.9302549 -1.7277167 -4.5690656 0.75446683 -1.6211581 -1.0825304 -6.0583677 3.4335313 -1.8361112 -3.4073064 -2.2699082 3.381146 11.370626 5.347662 4.21102 -3.7703567 -1.1224204 0.9996886 3.4781168 -2.641511 5.3001633 -2.1453497 5.4952636 -0.81562126 0.67908067 -5.0549746 -0.6749134 -2.2849503 2.426618 2.4181888 -0.7267688 -1.2041397 -4.5339212 -3.3984394 -7.746023 -8.544236 -3.5205765 -1.259021 4.687153 3.2351017 -0.037603486 -8.156276 0.6611109 2.2591124 -11.304343 -3.3037481 -9.922319 -4.8123555 6.7794194 0.18226 5.174152 5.4802117 -3.7415688 7.344063 5.786014 -4.142169 -1.9951458 -0.20719595 11.24321 -11.484098 7.558599 9.61423 -0.39178744 6.005344 10.323451 -0.19252719 -12.727949 2.9703681 3.139559 5.9119997 -1.2779683 -7.6130047 -0.3623348 3.2345183 -5.1463313 -0.38082173 0.15908122 1.1839831 9.686105 -3.9095838 1.9769707 -1.1516348 -7.9798384 1.2696743 10.034462 -13.441424 -15.151523 4.862687 -4.435585 -7.1655116 1.7020471 -2.5586324 2.1786823 -7.7314377 1.6033595 -1.0044299 -7.85997 -0.47837162 9.8892355 -2.6014843 10.78102 9.942228 -6.575919 -1.0674462 4.2184033 2.140812 7.3284197 4.584912 8.037185 -6.5034857 7.6993628 1.1387148 -11.058152 2.0622525 9.930289 3.0298576 -8.557978 -5.488876 4.207851 -0.75151944 -15.614649 9.724363 -4.091602 0.20197754 9.567078 -2.1857736 -0.7531775 0.355417 -4.434516 -6.1153083 7.300115 2.400867 -0.2443029 4.430637 2.9600132 -15.480239 -0.64455414 -0.073368154 2.7528315 2.7948573 3.2454062 -3.5208874 5.5631547 3.5859423 -6.0196295 15.1046295 7.537871 0.7131996 9.198246 2.0675368 -1.9084331 7.838622 -2.1863813 -6.3708105 2.1812956 -13.768113 -9.109413 -5.1333346 -5.029086 0.1741851 10.41726 -3.9702091 5.7419143 -4.174565 6.3864374 14.29601 2.3928916 -5.170849 -0.9669497 4.618761 -7.102116 -1.4916801 1.6593168 -6.1676083 -0.7459548 -3.2184615 -3.3443534 2.0475008 -10.478358 -3.2485504 6.888745 1.8493001 -9.040943 3.0392947 2.5627587 7.2763834 7.713767 3.9705691 -2.7591233 0.5073451 5.6622543 -1.0995057 0.3180605 -10.710526 0.7861841 -0.55321103 -7.677956 4.581275 -8.770838 0.9583712 -1.4766483 -0.79958457 1.8048933 10.921728 0.40181702 -2.5209723 0.54433066 8.853819 12.580154 -11.374381 3.1749754 10.832573 4.9408875 -3.5983222 -11.338768 -7.950409 -1.3043308 13.434214 3.6597254 -2.1606355 7.284401 -2.063813 4.404258 2.6407325 -0.46518135 3.702806 7.6849294 -3.520267 2.7033606 -6.5637355 6.4548697 4.554798 1.9485261 4.636024	Crystal violet cation is an iminium ion that is malachite green cation in which the hydrogen at the para- psition of the monosubstituted phenyl group is replaced by a dimethylamino group. It has a role as an antibacterial agent and an antifungal agent.
6133	1.9500849 13.2095 -0.3783012 2.3767362 3.2751725 -17.057604 2.9630728 8.614729 10.256962 2.7434804 4.996869 -6.90958 -3.8353782 11.553795 1.5894653 -2.8211367 4.581401 -0.03247968 -20.027102 11.516301 -8.866323 -10.0893135 -11.548889 -3.5225453 -8.953158 0.35278013 -1.6487776 7.555329 -2.6226225 -6.227312 -1.5356169 1.138884 4.481373 6.2430058 12.92117 2.665073 3.284233 6.835643 -1.149994 -3.7950513 -6.2584233 6.101556 -2.9899108 -5.394356 -9.717161 1.0581657 4.2902393 1.138139 0.15920843 3.7210567 11.99776 -2.9000165 5.131196 5.3706837 9.873445 -4.290936 -3.6185591 -2.4585729 -8.009148 -4.9183474 2.2478936 -3.6888852 5.77031 8.452214 -4.3945427 1.967691 1.2332288 2.8317223 5.2165985 -1.541502 2.8407278 5.5090246 -11.522896 5.8511977 0.8012038 -0.8531401 -12.526189 9.182425 1.9201862 3.5611503 -2.3718953 -7.898214 -0.29830164 1.4756827 -2.9595191 -1.400543 10.75375 3.8765883 7.8339767 -6.312399 -2.498444 -2.98642 4.236847 1.0969477 -5.231274 -0.18813166 9.895854 -2.4682763 4.207101 -1.4753196 5.947311 4.6366434 -12.081104 -2.1180527 3.3103883 -1.2712785 3.410141 -1.1426516 3.6408446 10.348569 -8.805888 -3.3615465 -1.7876114 -0.8850807 11.786469 -2.589849 -1.2720151 -1.8501196 8.452141 5.5248055 9.299923 0.3817131 -18.690784 -1.1316466 6.241486 -12.199741 15.789219 9.04541 -2.2267492 11.557709 4.5135407 3.8881896 -12.139358 10.730927 20.397905 1.1258801 10.961503 1.0940552 12.849621 12.148362 0.75111926 -1.8837159 1.5139974 6.687124 18.27175 -6.8785305 -3.1579545 16.559694 -11.451373 2.5492387 11.596918 2.2295399 -18.108614 -0.39614996 -1.7311568 6.0455704 14.451208 10.617829 11.84316 -6.560548 -7.4149866 1.038135 -16.462973 -2.055622 3.7971585 -7.89353 22.042662 4.06039 -9.27259 -3.616467 6.657627 7.308704 9.380378 -5.11962 -1.702467 -3.2859511 14.210721 4.6247807 4.8951807 4.665102 -4.789513 -0.28666162 -6.1455073 -1.5947716 6.3364058 -2.7479234 2.3495011 -4.733844 1.0197433 -5.6475515 8.687908 6.081903 4.992918 -1.2989938 -3.378716 7.267249 4.8146486 -3.67748 -6.353838 -0.7764376 -5.967492 -6.4108443 7.899628 9.594619 7.191507 4.9645767 -0.16356358 -2.7192764 6.0187745 9.040119 4.229777 0.933054 -3.6252608 2.740515 -1.5576775 4.5734572 -1.1846194 5.393737 7.3906813 -3.2327273 -5.6320577 -8.880785 -3.3131354 4.0552764 -4.841851 -8.915273 -5.8930507 -0.76618236 1.6674773 -3.6042964 0.9384678 6.320548 0.29010826 2.7970881 -5.755277 -3.1247382 9.199031 -2.56704 -5.6686726 -4.7714725 1.6113288 -3.8506854 -3.8889284 -2.447177 7.7683396 -2.08931 0.26284188 -4.7477174 -0.05168408 -2.0876427 6.3109474 4.2636223 1.2683022 2.411701 1.59138 7.626342 -1.3133943 -12.679711 -4.741339 1.85844 -4.0822935 -3.0647016 -2.515574 0.12045476 1.5113115 -4.388616 3.9594715 -0.12857002 1.8669255 -2.4031768 1.8414606 3.4901938 4.6878533 -5.712784 12.822194 8.939836 -0.043330133 -9.597403 0.29452616 3.0268397 3.0377991 -7.783086 -6.6520996 0.3332804 5.319545 -9.908516 -1.0930746 -5.6351404 6.0621815 -0.58079314 1.628729 -6.4222407 10.889188 -5.056074 1.8245806 -6.765574 -5.349248 1.0382537 4.65978 5.865823	UTP is a pyrimidine ribonucleoside 5'-triphosphate having uracil as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-triphosphate and a uridine 5'-phosphate. It is a conjugate acid of an UTP(4-) and an UTP(3-).
19910	0.0883638 5.7795906 -0.7283399 -2.576447 1.9318742 -6.5224047 -5.7321734 3.7719195 -1.0590001 2.774148 6.1118355 -5.2627625 0.4284325 5.133816 3.4740596 -0.96459466 0.12181851 0.5082216 -6.7307706 2.8062484 -5.1159515 -3.149775 -1.1981831 -3.6172643 -1.5977709 -0.6847753 -1.1493276 4.1964755 -1.1990166 -2.8878899 -1.6234511 -0.92105085 2.4340556 1.245545 0.3973136 3.3027053 1.2923329 3.3269067 1.2715416 0.33939064 -2.0980635 -0.3185281 0.4378481 -1.6901889 -1.1076778 -0.10530648 6.233843 -2.5820718 -1.2157649 1.5352242 5.589388 -0.5738125 2.4041333 3.668981 -0.7149898 -1.398759 -1.3523214 -2.7937524 -4.3441176 -0.16948205 0.044792816 0.009643257 0.061978072 -0.7668183 -0.8001968 1.535689 0.7308479 1.6334459 -1.2112515 2.159239 0.49647328 -1.6225607 -0.32330698 0.99681354 -1.698131 -2.2774274 -2.3141851 4.168257 6.292787 2.6407814 1.0168601 -4.2472878 0.03629969 0.0042475015 -0.5682176 -1.5993153 0.29699296 -0.82540685 3.8785152 -0.37363875 -0.84053576 -3.8784394 -0.1845788 0.44099146 -0.24622078 1.1287943 0.8711898 -1.2012961 -4.1470604 -0.044976197 -2.0454817 -1.1441325 -3.5650783 -1.5338678 0.7593253 -0.15748553 0.754394 -3.3384383 3.0464344 0.098607436 -4.4985423 -2.2801528 -2.240431 -1.1174399 4.2949414 -2.5812724 -0.09642014 0.13056523 2.1857867 4.0260577 3.2061749 -0.82310957 -6.0176325 -3.8327858 6.5036654 -3.0742414 4.393325 3.6534355 -0.7448985 1.0181075 0.6176122 -1.3917824 -5.191193 1.2464669 3.9184644 3.6353757 -0.5769883 -6.5171404 2.8627915 3.7159286 0.853996 -0.62726736 -0.20844279 4.3401256 6.992859 -3.5133898 -0.7359426 3.9261684 -4.294788 0.21761738 6.2482824 -3.0930083 -7.845903 -0.3963468 -0.6998772 0.39181802 3.3024085 0.6224066 -0.43910122 -3.1675882 -0.7886648 0.19075161 -4.229558 -1.3044494 3.1981132 -3.0929294 7.485307 3.2971663 -3.274298 -4.515741 0.545987 -0.5759258 5.4603024 -3.2676528 3.9965625 -2.1618822 4.4798894 -0.10553988 -2.9691162 1.5972452 3.7171123 -1.0056715 -3.7569485 -2.1934505 2.2533567 0.49209777 -5.139032 2.4928977 -1.4687277 -0.66684544 6.192802 0.07160039 -1.2924802 -2.29144 -6.7738976 -1.1685932 1.573518 -1.7102724 -1.3528357 -1.6660342 -0.6213602 -6.449166 2.8763425 3.0974998 -0.1258505 0.6255525 1.0434527 -2.0220573 5.4930396 3.4199586 -1.7365236 5.5430226 0.5379443 3.8688614 2.4219484 0.12042726 -1.2408457 1.5267756 -1.5592674 -2.1514134 1.8603523 -7.04754 -4.118875 -2.6699805 -3.316417 -1.277596 7.8665648 -3.7650523 2.3286777 -4.7985706 0.7180141 6.6691456 2.0974412 -0.6297058 -0.97108936 0.7871337 -2.7888489 1.0084791 2.2343168 -0.28698596 1.6553553 -5.0580726 -3.6533995 0.75243384 1.4227178 -1.5262663 3.867975 0.201366 -3.6769369 1.8243376 1.1126895 5.1201863 4.8017583 -2.0829134 -4.4967484 -1.2141024 2.532711 -4.9783254 0.44486985 -5.635633 0.349592 -2.267759 -2.823777 3.780922 -4.39597 -0.97167516 -1.6122215 1.348649 1.5584753 3.9351578 2.7483573 0.18869403 3.0550592 6.9001756 8.621235 -3.5186992 4.907883 2.2806463 0.84206045 -0.6678235 -5.244046 -5.142193 -3.0984926 3.4701488 3.357376 -3.0437365 2.820201 -1.295729 1.9575907 -0.9548328 3.8925679 2.655201 3.0355697 -3.060825 3.0945966 -1.0415794 0.9167964 -0.4165169 1.3031043 1.5343246	Nitroxoline is a monohydroxyquinoline in which the hydroxy group is positioned at C-8 with a nitro group trans to it at C-5. It has a role as an antimicrobial agent, an antifungal agent, a renal agent and an antiinfective agent. It is a C-nitro compound and a monohydroxyquinoline.
15538076	3.2512736 7.2706923 -0.78957194 -1.51222 -1.1398633 -5.817025 -9.939996 -0.47682092 -2.4294856 5.212207 5.1769705 -5.7564845 -0.7600651 8.554676 1.9665445 1.357024 5.9704843 2.107995 -6.226067 5.652046 -3.6841555 -1.4392915 -5.733589 -5.142239 -3.4715333 1.4610041 -0.9286408 8.855018 -1.6995795 -3.7290463 1.19099 -2.2378712 -0.39801478 4.377731 5.2270265 -0.32466635 0.0011488944 4.6352887 -2.411939 -2.1005716 -5.028131 0.30126613 5.5574217 -1.0349263 -0.4667471 -3.472712 2.8779829 -2.1085072 -0.3267688 2.8629324 4.758894 -4.878522 4.023217 -0.015670836 -1.0139723 0.41184735 -1.8948327 0.43283185 -5.0778546 -0.21726884 2.2239256 -2.9075046 -3.8856838 8.833591 0.26926214 -3.765553 -1.2601527 1.972182 -0.35731614 -1.6069969 -3.2932644 1.1659309 -2.3484962 -0.845124 3.4423263 -3.2581728 -2.442174 9.267431 5.1229434 4.9080663 1.3847392 -2.903779 1.6470954 5.2728148 -0.13423914 -4.26322 4.3613906 -2.8107357 9.377071 -5.679118 1.6905824 -0.9599609 -0.506408 -1.0224037 -2.5527282 4.914672 -3.7823608 1.059861 -3.5110855 -2.1869128 -0.66032714 -5.6189065 -7.17727 -0.47826523 5.437255 3.579286 0.10766022 -5.5261483 -3.039609 6.4817944 -1.7995135 -2.0519958 -0.9287523 -2.8145225 9.978045 -5.032049 0.5569518 1.6435106 3.9314244 4.4014454 1.9961166 1.0949504 -6.5233502 0.26861537 8.158251 -9.646856 8.384654 4.263719 0.14935696 5.447385 3.235389 -0.6406068 -9.056209 4.168271 8.738225 3.5647633 4.0406294 0.6067649 4.3723545 6.221307 -3.7027302 0.22101149 1.8344035 2.0354476 5.8726153 -2.30414 -3.9384403 6.6369123 -4.5561967 3.7033737 3.4754639 -0.5185484 -9.396064 -1.1332031 -0.59853077 -0.9020953 5.450358 3.2032638 5.84031 -4.5408 -6.050919 -0.39204818 -7.53293 -2.3257968 -1.3580806 -2.7385147 11.383596 4.1349883 -5.1468234 -1.6427723 -1.0387232 0.7587996 4.8285627 -0.9008317 0.81602085 -1.3303705 1.7163063 5.8497534 -3.5421832 3.7007036 1.0736865 2.229405 -5.7028184 -1.6145027 5.531044 -3.668251 -2.7599845 2.2074203 -0.06894816 2.0709994 7.177824 1.2512141 0.0895856 -1.9611704 -2.015334 2.1048305 3.6332307 -1.3121305 1.9005883 2.5390859 5.1222987 -4.0662475 2.4625554 4.2227635 4.275774 3.2433121 2.3380654 -2.9063075 1.5830505 5.1276703 1.6337936 2.8240936 1.5128263 -1.6231962 3.531381 1.4434656 0.025486149 -2.9144874 -2.5295637 -1.893688 5.427924 -9.848261 -2.8814282 -1.2821103 -6.1435866 -4.5504355 0.7483434 -3.2525258 1.2747263 -0.95034707 2.3106422 2.1927614 4.2253466 -1.3827667 1.3972931 2.196619 1.8047085 1.8552277 -1.8627684 -2.7491877 -1.0603423 -5.7452116 -4.822339 1.7293073 -2.8942738 -3.4020507 1.6023036 2.479843 -2.8593254 -0.59083915 6.4023385 4.6185856 1.0494882 -0.38586324 0.45722193 2.309239 3.4802496 -5.9768553 -2.2943003 -4.124075 -2.9478443 -1.7695429 -5.91901 0.8734757 -6.4159555 -2.5699604 -1.3402398 -1.7108786 3.951445 2.716967 -0.2909997 -1.7264961 -1.6564769 5.0676575 9.16634 -2.650713 0.6056661 0.45160478 -3.297569 -3.759949 -6.785413 -5.0573997 -3.5975096 3.3622577 3.1473975 -4.9439673 -1.9774234 -1.2069231 5.502232 -0.46869358 0.35684794 -1.4447186 11.306884 -2.0678298 1.6268713 -6.8043203 2.4393072 -2.5873628 1.5592775 4.8993077	1,2-dehydrogeissoschizoline is an indole alkaloid that is the 1,2-dehydro derivative of geissoschizoline. Isolated from Geissospermum sericeum, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an indole alkaloid, an organic heteropentacyclic compound and a primary alcohol.
138756166	0.2772653 9.3012085 5.4110427 -7.0276856 0.09084207 -20.84234 -0.470997 3.977666 5.7622457 6.2771 3.5421164 -11.118588 -7.078277 5.4473934 2.5592828 -6.212699 3.782752 -2.6861773 -27.524641 9.487888 -9.359318 -14.344268 -9.672183 -14.464044 -10.666423 8.517468 2.848666 13.697031 -2.5689394 -9.131234 1.8715763 -6.2197595 1.8542877 12.350888 22.451216 4.2431316 -7.3811264 18.306597 -0.7835512 6.355481 -10.591272 -5.5136366 -2.619425 -0.993059 -10.6054535 1.1565284 -2.246495 7.7539515 -1.8375547 21.56595 12.016159 0.06999478 13.456921 5.0100207 15.536859 -5.327368 -1.6680706 6.2920322 -2.3825681 -4.4967585 1.6265776 -14.407048 0.53526515 14.04294 -0.9566127 0.17276737 3.570972 2.8337967 2.486615 -10.778031 1.5624589 4.440547 -11.322591 7.07554 -2.6103978 -4.508046 -14.457521 14.601259 0.043363526 3.785548 -11.92343 -7.1860614 -4.071566 7.4997706 5.6409965 -2.2294738 8.842158 5.344863 14.856091 -8.120553 0.058169663 3.5645149 4.4316316 0.46351475 -1.6589692 -5.2041893 6.5942016 3.5649493 2.972826 2.443005 11.724116 2.122063 -15.071517 -1.7860439 0.07925588 7.8836327 0.12814695 2.271154 4.99831 9.205642 -9.680426 8.402573 -3.6661696 -3.4716303 12.505754 -8.261678 -5.1821337 6.629939 12.965522 14.521314 18.44676 4.693734 -13.102505 -2.3512282 6.6257114 -28.901506 18.5662 16.017803 -11.866916 10.633394 9.162646 -3.8549616 -12.070968 14.308635 22.858686 1.4154063 8.066076 -0.7829298 23.229929 10.63179 -12.409968 1.5655098 4.363556 7.853942 26.247953 -18.12645 -10.30617 20.7781 -17.208376 2.4988072 9.416768 2.3693583 -15.122602 5.2622695 -3.4416242 8.040868 18.624447 15.642022 26.573534 -4.673628 -23.269741 4.1232085 -9.657815 -7.26619 10.211988 -2.5073643 26.693176 13.735678 -10.804202 5.8392205 8.188483 15.020352 5.4476886 -1.2541506 -3.8176308 -0.43754324 19.518965 12.700911 -10.96407 -10.970416 -6.698651 3.1273637 -11.278058 1.1272882 7.036587 0.30521953 0.9348919 -6.4382524 6.3650727 6.8964934 8.152374 15.279582 -0.685287 4.053416 -0.91589284 8.292946 3.0055306 6.322351 6.191522 2.819754 -4.0053964 0.25728023 7.8442564 13.7126255 5.9787745 -7.114499 -1.7847047 -0.045639515 0.9877172 6.797802 -1.6622456 -2.5482557 -4.271796 -11.163972 -3.4653745 3.7015858 -6.2811737 -1.7571474 10.944436 -7.986097 -4.7477336 3.2238958 -4.5789824 11.663115 -17.35399 -6.231986 -12.086583 2.142543 -1.4284838 9.262874 1.4902236 3.6952014 -1.7839341 -1.6070306 -0.3067217 0.46541634 19.097223 -1.201632 -14.224421 -5.0014286 -4.531827 -3.8066099 0.8041705 -3.8864093 9.8561 5.5868855 1.0382261 -6.6790624 -5.9337406 4.6077957 8.769088 1.8896865 -6.55481 6.7853894 7.7173705 4.7916737 6.1584716 -17.655296 -10.721173 0.08714628 -4.3087425 -9.486558 2.0764246 -2.645477 5.7123113 -1.9574611 7.880719 -1.164025 13.116421 -4.2035623 -4.2953525 -1.8634212 2.4166503 3.3322127 13.68449 21.576601 -1.7234917 -7.844154 9.52261 0.44847554 -4.053094 -2.3083813 -1.7682551 -2.5097814 14.983106 -3.0650072 -4.7689934 -5.54235 15.262526 7.937547 9.9477415 -1.7173687 18.54149 -2.770157 5.702347 -16.789335 1.8083959 -2.835446 9.910107 6.3636565	(9Z)-17-hydroxyoctadec-9-enoate 17-O-sophoroside is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside. The major species at pH 7.3 It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside.
73568	-2.9688172 7.9459896 -5.607185 -4.4825115 -1.1374527 -17.646563 -5.599272 3.671624 7.8556724 2.1619627 11.289036 -12.937598 -1.0730498 19.682472 11.887419 1.2169951 14.965229 0.67109144 -28.30517 9.788393 -4.1097503 -18.789434 -3.290859 -7.889309 -1.2180192 -1.7058383 1.535503 17.758871 -1.8306714 -4.9910345 1.7988597 -4.7968974 8.329237 11.493728 9.173175 5.6578045 0.04936905 5.74837 2.60568 -4.9268456 -6.4718027 2.5174487 -1.7275455 -12.403713 2.9467163 -5.733589 12.323758 -5.365287 3.678556 19.5486 11.993807 -0.8967048 8.433992 7.6133037 2.2075794 6.918118 -14.639418 -1.8861916 -4.3063974 -2.443539 -2.2785156 -9.39944 -3.6486788 5.520148 -4.302145 -2.8844693 7.261543 8.195889 -3.3617325 7.8209033 7.248989 -3.650267 -2.066947 2.674379 -2.2193968 -10.597942 -17.293514 20.78125 14.787043 15.0711775 -3.8043365 -10.5573845 -1.3763092 2.1411319 1.5740252 -4.6140847 0.82567704 -5.7885947 18.286083 -6.892577 -2.4811962 -7.9566445 -3.6422436 1.2016917 0.30503666 2.2341006 6.5592136 1.7666601 -8.350032 -3.1201067 5.3590784 -14.908342 -20.100334 -4.772956 13.428728 3.4812136 -4.013557 -4.7713723 2.1519923 -5.6807346 -8.082284 -1.5367502 1.0105644 0.4027733 16.965736 -8.412935 -2.5640702 -3.4458804 9.069474 13.762475 9.559488 1.5208766 -13.321697 -7.8625436 14.8058405 -15.10605 14.536102 9.290251 -12.87835 7.0673046 1.4457742 4.263323 -18.180656 2.8757463 25.451855 11.812041 -0.3029804 -6.264483 12.097702 17.766706 -7.1740317 -5.257572 -3.0578861 9.013892 17.26645 -11.507562 -7.1518927 4.9907556 -15.713314 0.55513996 16.219616 -2.9118242 -28.201769 6.7983117 -4.1527305 6.484604 18.711357 5.2199655 1.009458 -12.228049 -11.711795 3.0619996 -3.9414127 -5.6945724 11.919615 -8.330217 30.001225 10.310357 -8.301577 -12.021678 -0.5200269 6.4908185 13.347769 -4.3410873 -1.8287423 0.30317962 8.701774 6.673179 -5.2542057 9.188559 0.49837944 -4.5419245 -20.857233 -6.46391 5.6629057 -6.638758 -6.559621 3.6183636 2.3292186 3.5082738 8.548924 3.0155323 3.0545247 4.2719464 -12.673098 1.6111531 9.580046 -5.1915326 -0.23779716 -2.016957 2.2136328 -14.023009 6.6611714 12.035052 0.4523232 -2.0025969 -0.49111083 -3.76378 8.847619 4.8770623 0.19416198 8.4236 -3.4565957 -6.1270485 2.1219501 2.5537002 -0.5090309 4.935683 1.9874092 -7.153145 3.5281878 -12.424835 -7.553147 4.4726458 -9.592978 -6.9856195 5.355694 -3.9765491 4.7627892 -7.51579 9.593501 10.638652 5.9596376 0.47861335 -6.6540513 2.3912916 0.17101346 0.7299613 -3.4228644 -9.418019 -2.367082 -12.949613 -12.415437 0.35668305 8.781397 -3.930071 4.8679695 -2.1945877 -2.841689 -0.025680795 7.1296473 12.661123 0.8955093 4.7539797 -2.721434 0.62922734 4.247973 -15.162711 0.16986841 -4.6298447 -2.3605373 -12.242405 -5.839906 4.398537 -10.834837 -1.0023104 4.0917726 3.5416226 6.495749 7.331755 6.578215 -3.2510617 0.47609875 19.310152 18.427322 0.6946246 8.049298 5.3708367 3.833748 -0.3456315 -18.196686 -10.875642 -7.4208894 10.707485 14.518476 -14.140819 -1.2299922 -4.09248 15.226631 3.06844 1.983674 -0.5291477 17.695393 -2.0794668 3.6789687 -15.433871 8.377026 -8.591881 6.919467 8.158662	Corilagin is an ellagitannin with a hexahydroxydiphenoyl group bridging over the 3-O and 6-O of the glucose core. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a non-steroidal anti-inflammatory drug and an antioxidant. It is an ellagitannin and a gallate ester.
91826579	3.3967512 9.374873 -4.198977 3.3182876 1.7260789 -14.9763775 -6.386851 -0.6301388 6.787782 6.2933474 -0.9413734 -5.9227104 -9.704402 7.512085 0.7865916 2.23996 5.615062 -5.904423 -24.546831 12.682379 -6.0584517 -13.527 -11.188492 -3.2014885 -10.697056 6.252966 -3.1280298 8.9217 0.77580976 -3.4056635 4.8395696 0.0075267926 4.463161 12.027204 18.775972 -5.0931163 -10.444076 9.1897545 -3.1107438 -2.3640125 -12.355949 5.621026 0.9553309 3.0432045 -3.7348347 -3.834938 -2.2242575 3.150281 -3.0958612 16.967203 3.602924 -7.5814724 7.4131866 0.21311936 10.058009 2.5496879 -4.5076866 8.037467 -7.322257 -5.522471 2.1591468 -6.0154552 1.9439335 12.74528 -6.3509684 -3.5627291 4.134191 8.422157 -1.6386774 -4.4351225 -0.45405132 7.6636076 -12.526138 1.7413383 2.0647347 -6.8500743 -14.289037 13.93721 3.704356 6.8806586 -13.251643 -7.0889087 -2.9382167 6.720539 4.5343604 -6.920084 5.646204 -0.69071436 13.423852 -6.422209 -1.4219302 -0.6214763 -3.8214588 3.1600845 -7.0712247 -2.9210882 4.1187615 -2.991302 1.7493126 -3.3410923 12.88607 -1.8291157 -11.202714 0.6382834 13.945963 3.2409294 0.687183 -3.9585552 -1.6138647 7.5558333 -6.9510107 3.6245608 2.3591971 0.7376508 19.973194 -10.458046 0.30007076 4.6557927 10.62002 6.674544 6.1449795 1.2428577 -16.204533 -1.4866953 6.0394344 -18.928534 19.093672 5.392178 -13.868939 5.9095626 4.4858313 1.2628548 -11.238541 16.428001 21.123251 1.8799675 6.9946856 -0.500174 8.499584 11.26522 -2.759929 -1.3199639 1.7670267 2.897197 16.507198 -1.9719973 -9.633419 20.889397 -12.718734 3.640257 8.850151 5.9401445 -2.1766434 0.94272196 -3.441145 8.637132 20.976696 9.421275 13.36998 -4.9567614 -16.215443 -3.7335086 -10.0613365 1.170336 2.8341465 -4.4639034 25.871626 8.523 -8.952902 -3.935447 6.5132113 7.3857484 7.3669147 -4.175808 -0.6930614 0.0911307 9.05459 9.078237 -3.1728084 -3.6619043 -10.785942 2.866054 -8.692667 -5.041364 6.279178 -1.1335044 6.4695916 -13.316283 8.372284 -1.1901635 4.868119 3.9237425 2.0753298 4.9015102 -2.0775545 9.008641 -0.81216735 0.26938683 3.194951 2.5571237 -0.22883083 -4.709047 7.2873993 10.544852 9.750022 0.103285305 -2.1526587 1.2146938 -1.2583635 6.6975975 1.0053875 -1.538906 -7.2470913 -3.7085447 -4.024337 10.318394 3.004942 -1.3233929 -0.17118075 -5.559019 -0.3025392 -7.881093 0.72892374 10.173168 -6.4756126 -12.268889 -14.19555 -3.563902 2.8005047 4.9546223 0.14311068 3.1430163 3.330791 4.565385 -1.648522 6.1554947 11.860896 0.3516133 -7.7451587 -4.9450035 -4.0009494 -4.326998 -0.32079273 3.1263106 3.931305 -0.8240049 0.9487115 -5.6123657 -0.52216995 -4.472375 2.6879332 1.00105 -5.162727 8.886828 5.2725854 10.324566 0.6112498 -19.568953 -1.0176771 4.33328 -7.8879347 -2.5047188 -1.1245264 -3.857354 5.179606 -7.1874967 7.1147556 6.4827046 8.736169 1.7739424 -0.8624177 0.96836644 0.99338454 -4.7289906 14.313068 6.606327 1.2608368 -8.518606 3.6946042 6.574924 3.2841318 -10.734943 3.3027527 2.3246658 5.4739275 -14.110657 -6.3199434 -1.742235 6.4264507 -0.31342286 2.7515385 -11.895772 17.33008 -1.2408557 3.1611278 -16.39874 -0.0033936277 -3.2941022 1.4665412 3.872625	Seldomycin 5 is an aminoglycoside antibiotic that is part of an antimicrobial complex consisting of factors 1,2,3,5 from a soil isolate named Streptomyces hofunensis. It has a role as an antimicrobial drug and a bacterial metabolite. It is an amino cyclitol glycoside and an aminoglycoside antibiotic.
10473454	-1.2889062 1.8292499 -3.3117545 -5.893121 -4.994366 -5.171618 -4.0700836 2.2943757 0.37511012 4.3144417 7.837456 -6.846638 2.9831374 8.513543 5.5029016 -4.2247486 7.768498 0.58146155 -13.617415 -2.3672094 1.3128244 -9.812767 -2.0436447 -4.754121 -0.94730604 -2.7717652 0.8734664 12.632404 -3.193801 -6.14981 -1.2536765 -1.953663 2.480998 3.294629 5.839966 4.0573115 -1.1450739 3.9813125 0.4268837 -2.488296 2.4860249 -0.06689754 2.239009 -10.064389 -2.5438366 -0.2952479 2.430988 -0.413892 0.8791948 5.829702 7.2245574 -3.508408 5.4966702 7.435815 -0.012463525 3.2388952 -7.5338354 -3.036165 -1.93837 -4.189877 2.1649058 -3.550496 -1.9337529 7.1988945 -4.7748456 0.33039987 5.0429335 1.904607 1.4482889 3.8433816 3.6104393 1.01875 -6.7022 0.3814277 -1.25947 -2.5420797 -6.6011024 8.755621 7.557706 4.4534245 -1.8366923 -1.9717062 -1.7113447 4.9874406 1.3546109 -1.3398108 0.75451994 -4.8767266 9.020956 -3.8300734 -0.5425899 -1.2110736 2.0664763 -0.5061325 -0.45922613 2.1014328 3.7483265 2.3735583 -3.5340052 -1.4838138 1.6805183 -7.509444 -9.016598 -2.6863482 3.110761 3.3634698 -0.7598029 -4.4967475 1.903441 1.5674386 -4.1537514 0.48036978 -5.5954943 -2.8412678 4.31996 -3.9832308 -1.0509309 -0.5462488 4.450649 11.613123 5.4054823 0.1987069 1.2100414 1.2524436 6.4411697 -11.26007 7.864748 6.5752964 -2.601345 5.2178226 3.678384 -0.322446 -10.159452 2.2275944 12.773937 3.5607264 -0.72927994 0.6155031 11.9169855 10.924946 -5.334644 -2.4207776 -3.5346258 5.540302 7.390215 -14.170563 -4.606229 1.1290623 -10.050534 -1.2649661 0.8547161 -2.0891511 -17.332386 5.9609127 1.7370839 -1.1942624 6.0392075 6.331036 5.733195 -7.6985536 -6.4923606 3.15091 -1.7091781 -6.086267 4.0081487 -1.9080627 8.0868635 6.7625446 -6.7067175 -3.640265 1.4721735 7.8912845 2.7708244 -0.44835186 -3.6968582 -3.438912 6.974244 5.2464375 -3.263153 1.0140343 0.52317154 -1.236919 -10.524982 -3.417479 5.193065 -0.11545249 -9.41736 5.4516025 -0.0039801747 1.591437 3.7347934 5.8564305 2.1249928 -1.527804 -1.4526191 -0.62247235 9.140992 -2.1866565 0.33979192 2.2670138 0.76162875 -4.6061125 2.2153885 5.871438 -1.2874118 -0.6396357 3.6136594 -5.609799 4.884294 0.7581337 -2.4906862 6.3254004 -0.13594341 -6.552273 5.2840757 -1.1866504 1.9165682 2.2534916 2.7960725 -0.48508698 1.6736709 -0.33186385 -5.706918 1.2632209 -8.219998 1.01265 2.0316892 -1.1981401 1.4829034 -1.1643893 3.35718 5.5984893 1.393991 -5.146288 -0.3665909 0.30855584 -0.42963213 -2.6430106 -3.0830562 -8.502988 -1.147853 -0.96084046 -5.441902 -0.99976933 -1.6438859 -1.498886 1.28706 1.0725675 -4.0937815 1.6474578 2.8861258 3.5063186 0.09879492 1.0328577 -0.827557 -1.4590474 3.7882247 -3.9844203 1.0025191 -5.3060308 -1.8351887 -9.27864 -6.1324687 2.866543 -4.3595915 2.6874716 2.7719269 3.7410078 2.0640519 -0.46561477 0.9306281 -4.117458 0.88199127 11.611368 4.761976 1.9894301 1.9476485 7.4804883 1.8109399 -1.9609627 -13.207258 1.3161421 -5.2369733 4.028933 5.2791853 -4.1720443 -2.1313665 1.2874889 10.776112 5.729664 5.153306 2.4901414 8.704801 1.9880122 -0.671868 -7.7541237 4.7514534 0.21380988 3.135561 5.2616987	Phosphatoquinone A is an organic heterotricyclic compound resulting from the formal epoxidation of the 2-3 double bond of the 1,4-naphthoquinone moiety of phosphatoquinone B. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of phenols, an epoxide, a cyclic ketone and an organic heterotricyclic compound.
135398111	1.8280566 2.005665 0.7227672 -3.7178137 1.851795 -4.6275167 -2.3864255 3.748203 -2.978585 3.215056 5.881499 -6.963232 -0.23052743 0.10669798 0.59298855 -4.6452017 -2.100877 0.81051064 -7.0641446 1.1770608 -6.164479 -2.8302648 -0.34887397 -6.754193 -1.2944863 1.7281792 0.112118065 4.989776 -5.7639008 -3.533789 -1.0074472 -3.3713737 -2.5674832 5.1468883 3.770092 3.8747199 -3.6517391 7.5103235 -2.0079231 1.8908806 -1.1293304 -4.0881643 0.7277316 -0.5542506 -5.990317 0.15811592 0.9840268 0.65928864 -1.0290155 5.687867 3.8744328 2.336699 4.3959184 4.601537 1.1640035 -2.383649 -0.045206875 -0.8250623 -1.3882067 -2.7944238 -0.37303624 -6.072789 1.3181251 6.156716 1.1290045 1.570412 1.2458383 -2.0138674 2.748115 -0.24807376 0.46207464 -2.735996 -2.714609 2.0763278 -2.411081 -1.0173788 -2.8237956 6.0106926 2.2840126 3.023731 -2.648711 -1.0785888 -0.66607344 4.8428135 0.6849441 -1.1676377 1.0208852 2.8709705 8.40934 -2.0549238 1.7378191 3.003048 -0.014509037 -0.69437754 0.14898601 1.408683 3.6641438 -1.2568783 2.7119012 4.448247 0.19462714 3.74158 -4.1181164 0.7800513 -4.375054 3.0669959 -0.25656146 -1.0920802 0.73027813 5.02283 -6.827955 1.4363647 -3.5413308 -1.8559495 1.7205796 0.9255479 -0.47488347 3.035862 3.1224856 7.0637608 8.09685 1.9642184 -4.9869957 -2.7397451 2.8642986 -7.307969 5.9236145 5.171827 0.81908035 3.4935532 7.0407724 -3.8293362 -2.5347564 4.1981115 3.1731496 -0.9473165 4.351995 0.95674855 7.4720488 0.5231482 -5.109524 0.35165718 -0.6666428 1.6648166 8.177099 -6.643456 -2.7437477 6.297835 -2.7845755 0.88828087 1.9756415 -1.1758125 -2.2845643 0.114898026 -1.205766 1.2867838 3.3925495 4.633909 7.3150883 0.70481074 -5.70524 0.9597625 -4.8036613 -2.472183 4.2565937 -1.3361496 4.262788 3.8424687 -5.069429 3.0200353 4.876115 7.135911 -0.00045353454 0.7206138 -2.3454642 0.008880451 9.337814 5.873591 -5.661328 -8.398658 0.48670048 4.5178556 -3.0089848 1.4930657 4.404192 3.804288 0.026598208 1.3517029 3.5330951 5.1068573 1.840921 8.876446 -0.83869547 1.0753226 -0.9627925 -1.5863879 2.035336 3.7698002 1.3220528 0.25781226 -4.176492 -3.5005069 3.7669492 4.8295655 1.7717143 -1.4744651 -0.3215496 0.20902978 0.87599844 3.3599925 -4.6762867 -1.2697824 0.7737849 -3.8801632 0.08915287 0.114277214 -2.394562 -2.2483714 2.7084153 -2.3504794 -3.7129078 2.307444 -4.597041 3.0254374 -9.013012 -0.6907319 -2.582069 1.3932076 -2.3287687 3.7374885 0.47085333 3.251861 -1.9101022 -2.3113723 1.6098529 0.14146611 7.1508656 -0.1785054 -4.0273576 -0.7099976 -0.12932914 -1.828266 2.5468576 -1.5101027 1.7538135 2.291008 3.837264 -2.6681259 -2.9323368 2.4718585 1.9868873 0.92508096 0.85222477 0.84737563 -0.7344804 -2.0408707 2.8550239 -3.9761987 -2.8029425 -2.182959 2.6823123 -2.8209543 0.2111195 -1.888711 3.9954612 -0.8181565 0.16191421 -1.29177 4.248221 0.38114065 -0.95525616 -4.0933995 0.7543657 3.5173607 4.6667466 4.317687 -0.37237978 -2.3047962 6.2177286 -2.4537036 -3.9358866 -1.520632 -2.576346 1.744972 8.501011 0.06340572 2.7176359 -1.8624419 5.3775415 3.3303976 7.7524424 0.86751455 6.061536 -2.4379487 1.6693544 -6.0932026 0.5043889 0.06981051 3.2608361 3.7630181	2-butyloctyl sulfate is an organosulfate oxoanion that is the conjugate base of 2-butyloctyl hydrogen sulfate, obtained by deprotonation of the sulfate group. Major microspecies at pH 7.3. It is a conjugate base of a 2-butyloctyl hydrogen sulfate.
122391238	-1.7127396 6.6717243 -2.3201213 -2.9940114 -1.3322465 -17.443598 -6.113886 2.2946339 6.8631363 4.6006184 5.7389817 -10.7185955 -5.5167375 17.425978 8.849881 2.2835827 11.0448265 -3.741366 -25.533426 10.344433 -7.1032825 -14.631487 -5.0820556 -8.18782 -3.7574031 1.2134522 -0.022526864 13.834174 -0.2874328 -3.1357803 3.1885426 -2.4553115 8.759689 9.814258 12.048051 2.308025 -0.66584116 5.0823717 -0.053698182 -3.5165265 -9.944412 2.41763 -0.9430376 -5.554338 1.1631906 -3.1729984 10.091506 -2.123093 -0.21386382 19.474016 10.238367 -2.894062 8.386484 3.9589424 5.464409 4.176945 -9.838365 1.6241533 -5.623425 -2.160104 -0.16489685 -8.5437565 -1.7127718 5.4746194 -2.4225292 -3.1979446 4.640438 7.2061453 -1.8988748 -1.90194 2.9628048 -0.13373452 -4.2949805 3.124498 -0.22448456 -8.310483 -15.294631 19.183485 10.0229225 6.762364 -4.3603 -10.626029 -1.4335909 0.4344904 1.5834895 -3.3183246 4.3984313 -3.2847912 14.660024 -7.1980476 -0.18561183 -9.519918 -1.9307487 -0.53790414 -1.2062527 0.3852238 5.276978 1.8968672 -5.3285604 -3.8538246 4.8188343 -9.20845 -15.566032 -3.3536475 15.922872 4.159243 -1.7886688 -1.7216989 3.480639 -1.1572928 -9.898195 1.4905287 2.2331436 -1.1248518 19.076672 -11.452703 -2.5363128 0.6233619 11.039192 11.265055 8.824434 1.8012608 -11.993219 -7.283976 11.496616 -16.3209 11.368356 11.60497 -14.379735 6.025642 0.4016368 5.2199807 -14.945864 6.523505 22.560467 8.144504 3.0065491 -6.4984856 10.24796 15.935544 -4.3512516 -2.669094 0.96828794 8.212293 19.719973 -7.523589 -5.158837 9.419429 -14.581007 -0.011419889 13.593806 -1.4411632 -19.760586 4.2351184 -4.746384 5.074604 17.37611 5.419952 7.534129 -12.195289 -12.975498 1.0591998 -4.5880485 -4.826044 10.062843 -5.263308 27.15652 9.111506 -7.6462507 -8.313051 3.1137133 9.13534 11.481432 -4.77566 0.065731 0.013758153 9.471214 5.6860385 -6.1272006 6.3305464 -2.0925372 -2.4643312 -16.60498 -3.1738772 4.3198667 -3.9828255 0.047119096 -3.3575997 1.6152507 0.53313935 9.058777 2.0583956 1.5040736 3.9859934 -8.382402 4.5673943 4.761262 -0.970428 -0.87870365 -1.3824494 3.383938 -8.674114 5.0113463 10.639626 3.1357093 -1.2574937 -0.921093 -2.7897277 5.8023467 6.252136 0.20248789 5.285884 -4.577781 -1.6541946 0.13880448 7.444176 0.85466784 5.187391 -0.77628607 -8.925871 2.1296382 -13.101122 -6.5524316 3.1320643 -6.6534195 -7.9359207 2.702191 -3.0118482 3.8400269 -6.1199126 7.7802916 8.414843 4.9265842 3.5180159 -6.543613 -0.24533652 2.4366727 2.67429 -5.7579346 -6.983116 -2.6592238 -10.887694 -9.435151 1.4507393 8.892848 -0.050623216 3.9000535 -2.4968574 -4.040466 -0.92946374 3.6683316 8.598573 -0.08381587 6.132274 -0.5246223 4.1434946 5.2501283 -16.109575 -2.6270392 -3.33274 -5.495543 -6.6942306 -3.35183 5.583804 -8.578845 -2.1200843 2.3018665 2.5371072 5.831975 7.73527 5.499719 -2.9910297 -1.2608019 10.843972 19.157732 6.034213 6.459849 1.7954792 4.1085134 2.6257021 -9.461438 -9.567339 -4.3432436 7.8193965 9.63225 -12.088951 -2.8400433 -5.166171 13.458068 4.5799174 0.33557668 -4.5048094 19.595293 -2.8454826 3.6007211 -14.827097 3.4240408 -6.9485373 6.117045 5.7996187	6-C-(alpha-L-arabinosyl)-8-C-(beta-L-arabinosyl)apigenin is a flavone C-glycoside that consists of apigenin carrying alpha-L-arabinosyl and beta-L-arabinosyl groups at positions 6 and 8 respectively It has a role as a plant metabolite. It is a trihydroxyflavone, a polyphenol and a flavone C-glycoside. It derives from an apigenin.
72551483	10.250071 30.292568 5.8907285 -14.032488 6.138124 -31.28028 -10.189278 16.677948 -8.53031 22.294687 31.188232 -23.389126 3.8978179 10.043149 8.056584 -11.652203 12.157026 8.653083 -47.80464 17.042017 -20.931135 -18.876 -16.686031 -29.331697 -23.025644 15.427912 6.520469 32.46672 -13.572107 -20.315006 1.3405715 -7.718933 -2.5822704 20.812113 36.9477 17.973846 1.9978418 33.005024 -1.339529 10.895915 -9.882697 -13.591364 -8.64894 -9.20379 -30.953045 2.9859877 5.9100275 3.4549026 -5.8882446 17.528374 31.531488 8.558329 22.05839 18.413736 22.30788 -14.562134 1.0113488 1.3834146 -6.975335 -19.206966 4.5219817 -26.932516 10.751766 34.162216 1.3364255 0.17399439 7.713307 1.15217 10.840611 -9.506334 5.5285277 3.34254 -25.240072 13.626797 -1.954724 8.591804 -20.239996 21.388023 11.345813 9.582232 -15.200254 -7.502539 3.6890728 24.146528 5.6998415 -4.317945 12.0219345 5.7878785 32.132698 -22.186419 -0.8095606 3.2842884 19.067001 -1.2959155 -8.594733 -2.319436 12.174116 -1.3768395 9.217633 11.045685 17.053558 12.194421 -19.375753 -3.4160912 -12.273237 6.247802 0.7339093 3.710051 14.120644 32.83117 -24.573761 -0.6926213 -27.203974 -9.175112 13.024197 -0.564171 -13.919528 13.145065 22.75128 26.329662 36.85986 0.92632246 -22.513195 0.941279 23.832369 -47.046127 40.698944 34.168457 -11.238462 34.513683 27.786219 -11.127431 -23.309654 22.838282 37.68526 -7.304779 13.568774 1.0086378 42.321953 19.93922 -7.3084226 -5.5142694 9.1853485 22.67638 39.99637 -43.461754 -12.353939 40.476147 -34.929543 2.535654 16.142296 -2.9091523 -36.501064 8.017924 -12.946594 9.403979 20.37631 33.50726 43.59334 -15.439537 -27.258385 8.793435 -24.824057 -17.108889 22.607443 -7.5684853 33.147373 26.08591 -19.042269 6.3393283 6.8291793 22.160217 11.256846 -2.0989935 1.0184982 -3.0096655 41.249973 12.897122 -14.40677 -13.481243 1.5247093 1.6021212 -12.546095 -2.3492987 26.321224 5.5919976 -7.036933 -6.712204 10.905424 9.537442 17.69127 26.984486 3.0190432 -6.818076 -1.0525339 16.020245 9.92019 3.1126535 6.403666 2.1894464 -8.875586 -8.113362 15.71139 14.795479 9.495764 -6.316793 3.2035835 -10.976334 15.29308 8.974133 -0.8440727 7.96856 11.702125 -10.262734 4.750248 7.148055 -5.2008986 -0.65454996 21.34091 -9.149987 -9.772198 4.935772 -15.489936 12.897188 -41.168583 -2.862293 -18.277555 -1.0798545 -6.127349 7.864711 6.1980243 14.969966 -9.120088 -12.983034 3.4507802 1.9869207 32.848877 -6.8400664 -15.020781 -12.44517 2.1117733 -3.0598834 2.3137157 -9.170227 13.026513 6.38375 -1.8027999 -9.604643 -9.977792 16.899288 26.470537 10.335876 3.5111914 4.518192 2.9690058 0.11739755 17.663265 -25.527561 -19.13312 -10.063271 2.7290103 -16.094683 -9.23354 -9.081479 10.813286 -1.6954416 17.726042 -4.9280663 21.604637 -9.99671 -8.085543 1.9253751 10.433198 0.28349805 18.859922 25.249105 -5.939333 -12.139051 12.958509 -5.638453 -8.415794 1.3757484 -13.15068 3.6058316 23.312967 1.8985624 2.0851393 -12.205045 18.332212 5.240041 19.61577 -1.8040042 21.970152 -7.2768474 8.754119 -20.7146 2.6522202 9.30787 7.875097 10.25868	(3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA(4-).
8333	-2.2283392 5.4549203 -1.4359728 -2.4693334 0.34793982 -6.421163 -5.708402 1.9949344 -6.249463 2.1576014 3.8580587 -3.4532857 0.5148945 2.8153577 2.450244 -1.391567 0.07478321 0.5760082 -5.5312834 3.5623116 -4.148466 -0.3481331 0.6495143 -4.8090577 0.22007146 -1.2105502 -1.3680001 3.8003707 -0.96663177 -4.693738 -2.4019864 -2.303726 1.6075456 1.3457782 -1.1155672 3.9912646 2.697719 1.7550405 -0.8882711 2.1443946 -4.2722 3.10335 3.2592359 -1.4830266 -3.7606838 -2.0575695 5.5091686 -2.051113 -2.070843 1.6291032 5.876745 1.3721664 0.67580587 0.2698527 -2.9439402 -1.0849097 -1.6439606 -3.0666354 -3.7155273 0.49090302 -1.1700102 0.05646924 0.7242047 2.527852 -0.9769664 3.5415375 -1.7087744 -0.86998326 -1.1216774 1.8305188 -0.47264796 5.2472844 -1.9323778 1.0205319 -1.6616263 -0.94713557 -2.4971085 4.4151206 1.8374758 5.6242323 1.7398021 -2.497597 1.688469 0.6645956 -2.7739525 -3.1076763 1.8688458 -2.2622185 5.6909013 0.83221745 -0.47302017 -6.902071 -0.66126376 2.886585 0.3281979 1.7331228 -1.7223135 -0.72348404 -7.2934275 -1.0060542 -2.1203334 -1.6105475 -3.4308474 -3.2911537 2.3019006 0.80308115 -1.190294 -3.119367 0.6036853 0.1484169 -0.66627336 -5.8727503 -4.3341527 -2.0372303 3.8948383 -3.191205 3.973198 2.1327732 -0.60837984 3.2142482 -0.9431386 -0.3325707 -4.426647 -1.4308773 6.168247 -4.4822264 2.3844066 5.1776156 0.86431277 -1.65922 4.377883 1.1480156 -5.919283 1.4711884 3.3446262 2.1869636 -3.8090413 -5.401963 -0.12162464 0.91320527 -2.212919 0.8360684 0.7568377 3.1419954 9.994402 -4.8893485 -0.42966598 0.46577045 -3.6620426 2.1579127 7.6302032 -6.441973 -9.194373 2.0157437 -0.01582509 0.394207 2.3621755 -0.9385853 0.5777519 -6.4872394 -0.4601946 -0.90766424 -2.4375474 -2.337679 1.8823401 -1.8405147 9.409336 2.472191 -1.9737827 -3.1713157 -1.4170302 -2.2514646 5.0439897 0.5788463 3.3698478 -3.7339036 4.701523 -0.64832723 -6.8130884 -2.2315502 7.22197 -0.5430624 -4.9877577 -0.10394372 3.5285726 2.4019718 -6.5210524 2.0685623 -1.6689527 -0.07407942 6.1009183 -1.7413669 0.046342928 -3.876749 -4.7947145 -2.15459 4.3036103 1.2846702 -1.0358406 -0.739098 -0.44813034 -6.9657693 1.5787326 2.982096 1.5255244 -0.19530885 1.9503448 -1.9432099 5.529397 2.9898334 0.4564492 5.290638 0.3909159 1.8136277 4.2908406 0.5248506 -4.278155 2.272932 0.64298725 -3.1712685 2.1317666 -5.2661867 -4.5086193 -2.7685974 -7.5206733 1.0563238 4.2622414 -0.13964993 -1.0138509 -0.7727007 2.2236443 7.9600596 1.4252338 -0.9155832 -1.8231136 -0.21425623 -3.1498005 0.05343008 0.07280191 -1.4475555 -0.60040396 -3.23502 -2.6460536 0.57999325 -1.2651368 -3.2261631 1.3375888 -0.6771004 -5.141767 2.1732419 1.7574939 6.251073 2.2962413 -1.2034055 -3.6894622 0.50681025 3.4493022 -2.6089242 0.4477555 -3.6828997 -2.110329 -1.8072104 -4.238887 1.7261842 -4.5429564 -1.9010341 -1.873137 0.6934966 1.1056037 2.6688218 1.4897895 -1.8647764 0.9099488 6.5166593 8.455361 -3.3514569 1.6980604 3.5709817 -1.0370439 -1.1020796 -6.1151447 -6.4987464 -3.580389 5.6808147 2.9841156 -1.3664879 4.4924564 -0.5477268 3.3902438 -0.7887107 2.7167559 0.70915306 4.6185784 -2.8392658 0.8598558 -3.4929295 0.3810354 0.28415585 1.1208234 3.3460612	Diphenylacetic acid is a monocarboxylic acid that is acetic acid where the methyl hydrogens have been replaced by two phenyl groups respectively. It has a role as a xenobiotic metabolite. It derives from an acetic acid.
25202556	-1.890643 2.108129 -0.9256563 -1.682787 -1.1573349 -4.3990865 -2.7718806 1.3651824 0.650419 0.4566834 3.6141655 -4.3654785 -0.22169451 6.1560025 0.969355 -1.9800785 1.7781466 0.6670283 -4.8653765 3.7151783 -2.067671 -1.4386829 -1.3439261 -2.5760858 -0.6078777 -1.6844106 -0.17615405 3.8046746 -1.1214209 -3.2577975 0.6143037 -2.7206419 1.4986792 2.5825706 1.3270853 2.6541328 1.8652595 0.77858895 0.14198637 0.79786533 -0.49722168 2.4941328 0.036320716 -2.3039682 -0.7814828 -1.1713972 3.3009684 -2.3446603 0.7575431 0.5475943 4.8828607 -1.2989452 1.7115781 2.808517 -0.3691157 -0.74276716 -0.97468865 -3.3024561 -3.2898312 -1.2913756 -0.5745387 -0.8863268 -1.1536006 1.368273 -1.4736211 0.27625772 0.3979557 0.82060325 0.109534234 1.8485906 0.9390385 -0.27680638 -1.9315027 -0.5417612 -2.6155307 -1.301919 -4.4198895 3.0730793 3.1685977 4.0939465 -0.7865179 -3.4404483 -0.50495267 1.1690372 0.046884447 -0.842789 -0.5017657 0.21451983 3.8288293 -2.0049832 -2.6513734 -1.1881702 1.1318107 1.0480701 -0.5209404 2.6059673 1.3403523 0.12041129 -1.5171162 -0.48321968 -0.18443081 -3.4830554 -3.705448 -0.78101623 -0.16584 0.31678337 1.1304111 -3.891359 -0.8501565 2.703466 -0.6762237 -2.0035834 -2.8510838 -1.5944446 4.36294 -0.7222003 2.5443807 0.79588825 1.9204932 1.8835549 2.3986974 -1.8045034 -1.9283648 0.065970585 2.6396189 -3.198672 5.0311146 2.9459813 -0.33442155 1.9078401 2.7365942 1.485409 -5.853448 2.5015316 5.229899 2.1329372 1.3764706 -0.33367127 3.4326756 4.1003666 -0.476022 -0.7078196 -1.4203684 1.3054388 5.7136726 -2.9274335 -1.0323654 2.7819262 -1.4260188 0.6098721 3.3699098 -1.2345332 -7.243877 0.34152913 -0.88249975 0.10474606 3.1681018 0.38819873 2.0238588 -3.044678 -3.2812772 0.25016457 -4.005004 -1.729743 2.948492 -5.4328966 6.7186923 3.2520213 -3.3731935 -0.6885869 1.4257528 0.34705997 4.3851905 0.010949172 1.3568453 -1.4490278 2.437443 2.6625535 -1.026644 0.03544794 3.7097056 -0.36034167 -2.3765478 -1.2474588 2.0899749 -3.2298615 -4.084527 2.825568 -0.22857499 1.0172222 4.4341135 -0.18519574 0.794387 -0.39689618 -2.3009906 -0.20700336 0.5350263 -1.7931938 -0.38718086 -0.33282524 0.7003907 -3.0026731 0.41841033 2.26639 0.28096172 1.5493013 2.2217362 -1.539469 3.5643165 2.7852364 -0.4250975 1.500261 0.8175354 2.4409192 2.1440768 1.0254983 -1.2161961 1.7753714 -0.75141585 -0.5912402 2.055278 -4.554539 -3.656604 -0.14337459 -4.113465 -0.815522 2.320737 -1.2826648 -0.87476605 -2.6938918 1.2113605 4.4521947 -0.83842516 -1.0797273 -0.17464569 -0.64862883 -0.6473308 -0.6151799 -0.45429438 -0.04164814 1.0267359 -3.0223055 -2.862127 -1.0147427 1.2260269 -1.42276 2.3805077 1.0935794 -2.28239 -0.056127124 2.336194 3.3064036 2.8193324 -0.24470669 -2.592044 0.1650743 0.9325704 -2.388177 1.0483826 -2.855784 -0.1991979 -2.366326 -2.8485153 0.83285415 -2.5323906 0.3420564 -1.6868975 1.8380569 0.6607273 1.648527 2.2486515 -1.7241693 2.2731552 5.1164436 4.799268 -1.6808567 2.8386378 1.3872993 -1.319308 -1.2058095 -4.251814 -1.3146708 -3.758228 3.1686852 2.5990653 -1.7437688 2.006071 -0.51306933 1.1419727 -0.3659423 2.9622085 0.08876181 4.9802866 -3.2211573 0.4579509 -3.382619 -1.0939951 0.30958146 1.6034644 2.8390217	4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid.
71464590	-0.57254225 4.6270046 -0.89113075 -8.82427 -2.672975 -9.796216 -0.17318538 3.9481077 -4.815099 0.95220953 3.9933395 -10.314364 0.65737164 -3.0154014 -2.8514524 -5.6480126 -0.37008402 -1.6318929 -8.705583 5.2281923 -8.096591 -6.923955 -2.5307336 -8.344563 -3.963496 2.8581595 4.651265 4.4189324 -5.0026245 -8.210504 -0.35883045 -4.750459 0.7924993 9.256396 3.9787023 6.2240725 -2.0800972 6.2939982 0.9165408 11.039132 -3.403731 0.21677604 -2.3370037 -2.0784729 -11.321023 -0.040698938 -0.59890366 3.2680764 -3.360174 7.85425 6.090025 3.2990067 0.5513966 6.9443893 5.511844 -0.0063285865 4.2206907 1.4391712 -0.14362773 -3.3852 -0.6019312 -7.5601826 7.580325 7.965445 -5.999536 4.368879 6.525924 3.2595992 1.2717141 0.942814 1.6296084 6.6812124 -8.290166 -0.53762347 -3.991902 -1.4633057 -5.2635026 0.5614121 1.1101315 6.6653314 -8.2488785 -5.136069 -2.933061 7.3261523 5.809861 -4.68573 -0.8715056 5.8317122 7.2976356 -0.48208654 -1.0898756 1.483567 -0.71559715 5.162548 -0.41199505 3.2785592 1.0988694 -0.6052467 -4.2822285 1.6567438 3.0923371 1.4928503 -5.219286 -5.4641533 -2.0220351 -2.4841385 -4.6168447 0.73842853 -1.7642002 6.5714664 -5.604797 -4.6345787 -8.351811 0.6332561 0.2696099 -1.8936787 2.8571491 7.094199 2.8696713 7.276524 3.546335 0.3235072 -5.8112907 -1.346992 3.850197 -6.934257 10.648299 11.043558 -2.1111832 1.6243876 11.306152 0.8101971 -7.028121 6.187732 7.384153 -2.0848212 -2.3196428 0.435762 16.123356 -0.9945856 -2.6300595 -2.4415674 0.97598755 7.089359 10.085352 -13.302003 -3.5359182 5.1688685 -5.7700777 1.1516756 1.0881056 -1.5791503 -8.270564 3.5165784 0.041548416 0.046861324 8.654219 5.8859944 9.394104 -3.3505325 -11.802645 1.0426966 -3.3612275 -7.168109 2.2600346 -7.5205274 12.845685 5.0797286 -6.1078124 1.5027933 -1.4848542 7.1197205 2.515614 2.385496 -2.1724224 -3.1039999 14.530642 11.143382 -10.809624 -13.736262 6.7463107 -3.040817 -7.1076736 4.9858065 8.199916 4.376874 -4.4150896 1.5320245 4.746652 7.310983 8.306374 8.457372 2.737093 -5.6364517 -1.9910535 1.0026934 5.3905287 4.496457 2.3923357 -2.807106 -6.5331855 -2.150704 2.6776893 6.520294 -1.9378686 -3.3405735 5.8659863 3.3737185 5.621518 5.05463 2.3466814 1.1685705 1.4880767 -2.6463938 5.27707 2.5949838 -8.853279 -2.0988634 6.5881486 0.33246177 -1.15729 4.644031 -6.6314096 5.7332015 -12.657342 1.5476282 -3.7268224 5.116486 -8.078488 5.699198 1.2197002 2.9856286 -8.601503 -5.2394423 3.8619864 3.131874 6.685515 -0.5177763 -3.0890605 -0.21670282 2.1674452 1.6745263 -0.15023401 -0.70867836 2.6397212 -5.654851 -0.98585117 -2.0667238 -6.354478 1.4720685 9.032998 2.795608 -2.8854864 3.9997857 -2.9729512 -0.23038375 8.798327 -2.7676444 1.2006513 -1.1611638 1.9748018 -7.474821 -1.8602912 -0.03172186 1.8618038 2.4813943 4.684082 1.8879576 7.0617614 -5.504774 -2.7377179 -0.30046073 4.4150057 4.600023 7.013348 -0.26908395 -2.3939614 0.10689402 -2.5138035 -2.4008641 -7.3490963 2.2280607 1.8405638 2.5830748 7.9918203 -0.26242942 0.7260178 1.1274225 5.205893 -1.490429 12.570444 -2.5133333 6.621149 -5.433292 -3.0333936 -9.175785 0.9794347 -0.19213918 6.1471214 4.6475525	Glu-Glu-Ile is a tripeptide composed of two L-glutamic acid units and L-isoleucine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-isoleucine.
9883304	-1.7336652 3.2682137 -4.2540464 -3.74717 -1.8650445 -6.238682 -2.4924276 3.0064025 1.372606 -0.9782807 5.7769856 -8.56432 1.7296312 11.273682 5.66413 -0.6738569 6.445016 1.9233153 -11.044401 4.103661 -1.8826256 -7.989243 2.117207 -6.2351522 2.454742 -1.426909 0.012890279 7.923969 -3.5379252 -4.0390353 -1.0634959 -0.5536169 3.7924645 5.82722 1.090421 6.4874525 -0.36060467 2.193056 1.4817926 -1.50769 -0.85686564 0.8668567 -0.37038565 -9.260175 1.5458013 -1.2344601 7.739014 -3.2238388 2.333421 6.982962 6.342793 -0.28604665 2.1600246 6.2756815 -1.8035654 2.6239073 -6.480826 -4.6573863 -1.1529258 -1.4899399 -3.2533805 -2.1414108 -2.4584074 1.3524901 -3.753437 -0.678691 2.216412 5.396548 -3.6948876 6.6357336 5.9477615 -0.32305542 -1.701305 -2.0718472 -3.0266953 -6.273359 -7.593424 9.902049 10.662009 10.519516 0.46512717 -5.0659876 -0.012165487 2.077832 0.96453345 -1.2783602 -1.3447005 -3.4256763 8.827177 -4.2029862 -2.263943 -4.315421 -1.3578954 1.0241264 0.7895165 3.0948825 2.9388819 0.82986265 -5.668538 1.0543988 -0.019885182 -9.133589 -8.966554 -2.0433083 5.5225124 -0.5375601 -1.6100537 -3.1079602 0.8633274 -2.0673044 -3.870733 -2.7316053 -2.3024712 -1.1300665 6.1889706 -3.5169237 2.004443 -1.8155926 2.6472464 7.8646846 5.1820097 -0.44614494 -6.047583 -3.2380304 7.9392934 -5.408203 7.0907707 4.0482306 -3.8324726 2.2107198 3.8654306 1.2298609 -9.713011 -1.655049 11.735872 6.106695 -1.17531 -2.4024432 6.549929 10.238376 -4.876066 -2.5442271 -5.5947304 3.9937315 8.96995 -7.2582393 -4.232105 0.5142897 -6.469994 1.4480828 8.364941 -3.4625154 -16.248762 3.5677218 -1.7197113 1.3270655 8.0279875 1.6020654 -2.4712741 -7.872067 -2.6350908 1.2292414 -2.5279546 -2.2370002 7.0554366 -4.9524403 10.37806 4.6277294 -2.360094 -5.321196 -1.2100581 1.2654786 6.482024 -2.7343245 0.018639907 -1.496557 5.0147715 1.9876161 -1.9350927 4.890143 4.581444 -2.9598174 -8.833942 -3.9386506 2.0765193 -2.8942366 -7.45645 5.6498194 -0.12638906 1.4051565 4.1901526 1.9236454 2.0192957 0.1800527 -8.221521 -2.4388647 4.203397 -4.0808334 -1.191304 -1.9786153 0.18639913 -8.453866 1.9669151 3.5848124 -2.5403955 1.0583922 -0.07451028 -4.452904 5.7143903 1.6630298 0.24132828 9.348357 1.0106578 0.95384717 4.877677 -0.799826 -0.642326 4.112168 1.1620104 -2.7856684 0.8029896 -5.9906735 -5.419899 0.151625 -6.8876295 -2.241742 6.34173 -3.3098505 1.9958882 -7.0048304 5.1808753 10.209788 2.972821 -4.088397 -2.698615 -0.36102366 -1.9889184 0.32560632 1.8887417 -3.5743055 -0.47518793 -6.5612316 -6.8511133 0.35507888 1.3313324 -4.669278 4.237624 -0.18264157 -2.2003367 -0.52779305 3.7044077 6.242598 2.6757722 -0.0041488856 -2.750798 -1.4467065 4.192331 -5.188879 2.5624585 -6.5057044 0.6238961 -8.014947 -6.3535094 3.4546852 -6.7335424 1.176998 3.358969 1.2881585 0.3291065 3.1605895 2.892577 -1.0795331 1.4465866 12.167791 8.037211 -2.099331 3.9123473 4.334624 1.6967647 -2.588758 -10.3520155 -6.0624657 -4.098364 6.314166 6.96219 -6.3548775 2.3345509 0.6588317 7.539818 1.1577291 0.56377625 0.061148547 6.569595 -2.385091 1.3363359 -6.5547495 4.955608 -1.9516413 2.607067 6.0112514	Laccaic acid D is a trihydroxyanthraquinone that is that is 3,6,8-trihydroxy-9,10-anthraquinone substituted by methyl and carboxy groups at positions 1 and 2 respectively. A minor component of LAC dye together with laccaic acids A, B and C. It has a role as a dye and an animal metabolite. It is a monocarboxylic acid, a polyphenol and a trihydroxyanthraquinone. It is a conjugate acid of a laccaic acid D(1-).
5243930	-1.4299226 2.432547 -1.8209404 0.39318022 -1.330235 -2.6143467 0.084595576 2.5866756 2.3081048 -1.2054074 0.739528 -2.7467713 0.93407106 4.901264 0.021172851 -1.2514017 0.38897824 0.8561083 -4.802846 1.8881447 -2.8244917 -2.1472447 -0.46480012 -1.8559747 -1.6224859 -1.2342609 -0.24198872 1.6578484 -0.64854336 -2.1725647 -1.3606479 -1.3295959 3.0071263 2.818947 2.211933 2.9881253 0.2622318 0.19132152 0.059074275 -0.32013497 1.5098262 0.27985173 -0.7091317 -2.8534238 -0.62984526 0.26423478 2.1450202 0.21385273 0.30621415 -0.065800026 2.808523 -1.1474983 -0.06730369 2.5571108 -0.76344806 -1.9945018 -0.57159376 -3.738876 -1.6888642 0.53161794 -1.7687708 1.8717618 -0.32418773 0.016068757 -1.4955934 1.5602906 0.26111236 3.256849 -0.03277734 -0.1307892 1.4178941 0.66049594 -0.8561239 -1.5886682 -1.2750944 -1.5779138 -1.9154005 2.796719 2.8741548 3.4335873 0.18870413 -3.6698031 1.5687356 1.2015713 -1.2799287 -0.4659904 0.8780732 1.0487694 1.7389793 -2.339745 -1.3546159 -0.99847203 0.30326295 0.32429865 -0.6527976 1.7189442 0.7024584 -1.1915978 -1.8626356 0.29531905 -1.3054111 -1.3412509 -3.367721 -1.1123958 2.494977 -1.118751 1.7242337 -0.77378446 -0.59735274 1.225835 -1.6711522 -2.1023395 -0.84616625 -0.88610053 3.355298 -0.27911112 1.7422006 -1.656372 1.681881 2.8772225 1.78862 -0.95817065 -4.9820795 -2.5649433 2.6746225 -1.6209471 3.8787127 1.7190527 1.0471852 1.9342842 2.8545609 -0.48358914 -4.175924 0.9292708 5.498832 1.4517584 1.7190177 -0.8697772 2.834894 4.3188324 0.71253574 -2.0729058 0.13124919 3.5280824 4.3509727 -0.019093186 -0.6374656 2.4628105 -1.3259104 -0.74595594 2.2372296 0.87494814 -8.431183 -0.8669725 -0.19435498 -0.8794397 3.7833521 -0.41346362 -0.38188675 -3.3306937 -0.23343045 1.0682555 -3.457961 -0.9998399 2.4082575 -4.0654445 3.929218 1.3026136 -1.816469 -0.97495323 -1.0184835 -0.81382346 2.5423152 -2.6648672 1.5695245 -1.2692069 2.0682282 0.5450687 1.6384172 2.3613167 0.955126 -1.1774334 -1.8297421 -0.6097591 1.7839427 -3.1267402 -2.2660327 2.0659196 1.0745907 -1.6549894 4.0594015 1.7773951 0.3576644 -0.72270817 -2.6859908 0.76269877 2.3630028 -2.0983844 -1.795713 -1.319584 -0.1096167 -3.347526 2.1493273 1.8613596 0.6054948 2.2047443 0.70574355 -2.283203 2.4397166 0.8213232 0.96705115 2.9994478 1.0834339 1.7543792 3.818075 -0.08419056 0.15162201 1.8914189 -1.0567802 0.10576936 0.4644006 -4.7157035 -2.4085374 -1.0274767 -3.2539542 -1.3168237 2.0226603 -3.3208163 0.18243678 -3.7283561 -0.07931231 2.5397606 1.0210851 0.27146256 -1.141317 -1.3703808 0.61492115 0.16310132 2.2665617 -0.19713415 1.9612527 -4.5676875 -2.7617924 -0.11441387 0.77258426 -1.4531608 2.648048 0.50827956 -0.2028051 0.8323051 3.233223 0.7576703 1.1600847 1.4820848 -1.5563351 0.8002169 1.3647993 -2.692683 0.5196424 -1.5682198 0.14005414 -2.0953264 -3.4439533 2.1263394 -3.7543185 0.52033114 -0.6018281 -0.12967908 0.8240655 0.04127358 1.5511553 0.29117006 -0.17336063 3.192855 2.4977984 -0.11763787 2.795486 1.0270904 0.19999953 -2.1964903 -2.708669 -2.53948 -2.3079689 1.9528164 2.5641193 -2.159397 -1.410732 0.5296638 2.6268547 0.24890998 0.032621168 -0.3551829 3.6880445 -2.3149772 0.81393576 -1.2287369 0.09462154 -0.107100956 0.9217905 0.7749671	Barbiturate(1-) is an organic anion obtained by removal of one of the methylene protons from barbituric acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a barbituric acid.
46906094	-4.285736 22.027506 2.1991234 -39.870052 -3.6414325 -41.08796 -9.110516 14.840292 -22.54151 7.611957 25.27749 -31.990948 4.7270885 -10.607904 -5.9937887 -21.799618 3.024753 -6.4745555 -34.578796 21.712402 -38.91026 -23.782482 -7.871892 -37.11216 -17.72665 8.106554 27.332602 23.328684 -16.943975 -32.080875 -2.5606732 -17.481441 2.882934 34.15158 11.741946 26.2934 5.289751 21.86362 0.42387387 41.60227 -13.906442 -0.31436497 -6.9704905 -8.628356 -44.750687 -6.2041426 7.6277933 7.91591 -12.72773 28.409943 31.435133 17.858728 6.2872477 22.267056 21.035055 -2.5665367 19.872253 4.143701 -3.9155831 -10.87164 2.6868424 -16.55871 28.426685 17.5544 -22.938597 20.030344 24.581642 10.858579 6.1470466 2.7866201 1.9623216 28.534412 -33.28525 2.9037387 -19.337431 -5.1458673 -24.617083 -0.684068 12.550247 29.062584 -29.179586 -23.972378 -14.384558 25.09362 23.933046 -20.215496 -1.4360734 19.134016 32.108948 0.077471524 -8.087042 -5.534951 -1.764832 23.721601 -1.8413078 7.5889235 7.979223 -4.4405894 -24.709808 11.385613 11.285645 5.6168594 -19.393646 -21.123163 -2.1133134 -9.499947 -18.160995 -1.5677409 -1.9240057 31.950588 -30.62856 -22.38291 -31.116526 3.0359461 7.1346397 -12.9200945 6.5729914 28.452751 6.8906913 28.681837 17.910686 -7.1876397 -20.416204 -7.194277 23.800688 -37.085728 46.787575 48.82676 -4.8932257 15.863015 46.266575 0.9491885 -36.871872 31.673819 28.807285 -6.740857 -14.086475 -11.010461 54.49689 1.2945746 -7.0068145 -12.412276 9.864619 32.828876 43.345417 -56.608604 -9.754041 21.816463 -30.396976 0.050561707 12.153252 -11.951444 -27.549181 18.274864 -4.3472486 -6.5533667 29.818956 18.696455 34.954258 -21.448568 -42.79074 1.0077586 -16.008345 -28.690619 12.886408 -28.214489 52.5494 18.407835 -27.128027 0.35394835 -11.93562 25.451317 16.033836 9.031143 1.2789044 -21.062208 55.10078 42.115837 -48.813927 -50.294502 35.59315 -8.521891 -24.339828 20.209267 29.578737 14.95418 -21.86958 10.123743 15.459333 28.076815 40.583633 28.976675 9.776148 -25.378693 -10.268606 1.1167619 24.360552 14.777489 7.154589 -4.028811 -19.160955 -18.230762 10.294123 26.891106 -8.45568 -11.140092 22.19784 13.074492 26.36178 20.703941 5.5641556 7.998453 8.551323 -6.672432 20.278023 17.187729 -37.11381 -1.350415 14.1616335 1.0614913 6.868736 11.832176 -30.05624 9.758184 -42.851963 7.6044316 -4.211722 17.002443 -26.65126 19.899073 4.7369695 19.067247 -32.826714 -19.220707 12.001124 12.733949 17.20318 0.2970145 -8.115442 3.5362334 15.519955 5.4189067 -3.5590487 -3.2521198 11.443936 -17.731613 0.85018533 -3.1007648 -28.13012 12.675004 35.870018 20.28672 1.7782483 14.760825 -21.57576 -0.3386348 37.75965 -12.445787 9.168613 -11.233431 7.097908 -27.972712 -13.415689 2.2606747 -1.7799883 5.3028617 13.364638 16.193878 29.174248 -17.362057 -5.4596324 -1.9677097 17.110626 25.04869 38.055656 -10.559671 -5.0821524 8.7682495 -10.749894 -5.521705 -33.226448 6.330255 -4.7093983 19.042524 30.906792 1.6027123 3.6093092 1.5408981 18.254532 -6.539271 47.300564 -4.3698816 28.085482 -19.116604 -7.0027857 -36.30322 5.032287 4.9089203 23.884274 17.693007	Ac-Asp-N(6)-{(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.
644071	11.523416 25.223087 2.7356498 -7.875275 2.8387012 -31.688225 -6.04833 14.92596 10.028842 20.91802 18.147337 -19.397625 -4.400207 18.931564 7.6054897 -4.8322973 18.09523 -5.2785583 -43.004093 20.4812 -25.600636 -26.873604 -26.976027 -16.066122 -25.487543 9.753996 7.2957296 30.734184 -6.4383965 -19.40553 1.0057292 3.248375 2.496453 22.42197 30.505135 5.646928 1.8170022 21.841925 -5.383159 1.8492012 -19.555374 3.0089521 4.328053 -7.8199005 -21.21498 -2.5481644 10.1793375 0.5928091 -3.4040005 16.945908 23.855404 -5.9672394 18.16349 7.5656276 22.556427 1.0200894 2.017843 6.8329053 -9.990216 -13.796325 11.798513 -18.411102 9.440536 26.552193 -10.892002 -4.9424925 8.707074 8.1483135 6.675097 -2.0826545 -4.794428 12.565132 -28.164589 10.06411 3.5556614 -3.1268885 -23.129519 16.807507 8.579839 9.82794 -11.390363 -11.300129 -2.6944628 16.227196 3.7530777 -10.509688 18.983784 2.314713 26.446617 -14.299762 -0.020398274 -4.0579095 4.13764 5.7291694 -9.373297 4.132406 14.863473 -1.1537048 1.5491241 -1.5566406 12.082436 1.6299672 -20.870098 -1.4101031 8.35166 1.9614418 -7.4399977 -5.728709 0.9848031 29.290506 -26.705729 -2.3454258 -3.1629205 -2.9465113 21.559555 -10.612358 -3.6934903 2.7256534 19.452324 19.673197 20.1154 1.335973 -30.517405 -2.266514 17.180277 -31.478857 38.139137 18.321495 -11.666042 27.557411 15.071748 4.9135346 -27.141712 22.615587 35.709454 1.7586789 13.674249 3.236991 33.797523 24.58271 -7.713088 -3.9599156 6.5591125 19.755995 29.256575 -23.851696 -14.402168 31.859846 -29.652178 5.0009007 15.123769 -0.80856204 -30.3116 5.5132923 -3.1080203 3.263529 28.149933 25.130594 30.47691 -15.607835 -22.960453 1.3097674 -28.98807 -12.588563 -4.3510647 -13.311992 41.21278 14.268764 -22.620764 -6.656787 5.701169 15.580953 14.308052 -4.252115 -1.5087208 -9.292286 25.343115 19.863953 -3.7484744 -0.40384918 -2.0636292 2.6964126 -13.13339 -0.7350474 19.190685 1.5744337 -1.0816622 -8.173475 5.9427943 1.3219981 22.944574 17.433205 8.156616 -11.316521 -1.9139464 12.166261 8.207347 -2.296295 -0.18377516 2.8474252 -2.3172383 -8.008485 18.566362 22.801056 8.468454 8.1693325 5.1551924 -4.522783 14.07219 19.407347 7.109398 3.0727305 -8.1327305 -1.2551041 0.8325445 16.881138 -3.533269 5.830373 11.2262945 -3.079865 -0.07418355 -17.030983 -10.522047 9.960561 -14.530829 -19.067461 -12.481607 3.5514996 2.507182 3.516889 1.9173219 10.802634 -3.523819 -2.8648717 -0.079359904 5.3368483 22.936481 -2.7851996 -4.6776557 -13.581217 -0.91161203 -0.6579035 -5.912181 -2.0207329 8.260273 -2.5723505 -1.0678416 -5.3302684 -5.446728 -8.614561 17.608612 9.104334 0.98944896 4.442185 -1.043128 17.283377 8.644722 -25.307938 -6.4025 2.396749 -9.871172 -7.6964374 -7.663659 -0.6823555 2.5332816 -7.4148703 11.148441 0.46805105 13.885389 -7.5509744 -1.7095561 4.4387484 9.56731 0.8382244 32.08795 6.646454 -4.0787034 -16.704916 -2.339175 -2.8520908 -3.7796223 -10.082762 -4.974302 0.95375717 12.602377 -20.03456 -12.414352 -9.732242 18.574171 -2.405963 14.6006565 -8.384154 29.121328 -5.596995 -2.2864182 -29.79378 -0.8051056 5.727244 9.755872 11.495476	Choloyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cholic acid. It derives from a cholic acid. It is a conjugate acid of a choloyl-CoA(4-).
52922645	6.33281 9.725803 4.4813795 -12.336791 7.7807097 -10.754266 -4.745805 11.469071 -8.537436 6.3575163 13.6449375 -15.297215 2.9953392 -2.4158564 -2.7866535 -9.503556 -3.858012 10.533047 -20.997864 -0.21096155 -10.638791 -9.056587 -0.321321 -21.846601 -8.009254 14.410188 -1.0764762 17.76306 -11.950713 -12.981548 0.96408916 -10.430086 -3.3688266 10.390637 14.06036 11.643658 -9.095437 29.633652 -3.1325116 12.95563 -7.1367154 -14.932372 -3.5849326 -7.303815 -21.314434 0.4854465 -1.2601434 4.4773736 -0.8735902 9.100973 16.690357 4.5085382 12.567526 8.104523 12.6787195 -15.200838 3.1828978 -3.887467 -2.390393 -7.560618 -2.7973838 -20.910044 4.1892023 23.370716 10.283447 2.9740007 0.039565057 -4.2282896 9.659895 -4.425976 -1.5249013 -1.1050363 -10.939784 12.937487 -2.9740386 2.5024047 -7.318318 11.156598 2.7745142 5.9008794 -12.147911 -3.525329 -0.6463182 11.56132 3.1332824 -0.41689706 10.096134 8.642992 24.26992 -10.476653 2.377296 11.92821 12.286281 -3.049297 -1.8769041 -0.11252597 8.607228 -1.5456069 12.798932 14.369821 11.7453165 9.668325 -7.934811 -0.99516684 -21.115437 8.053557 4.342241 -2.7525103 8.084844 21.248095 -11.08506 8.247694 -17.803543 -2.5289447 6.621041 4.9181232 -3.4215603 6.1992564 11.5263605 15.737346 23.961174 5.1255755 -16.290077 -0.886593 7.8087115 -34.30545 18.54243 23.78493 4.503853 15.610529 21.695377 -13.801047 -9.455078 9.766089 14.66918 -1.3029474 10.435588 6.4122877 27.500774 1.1527102 -13.343063 2.8521662 -0.5310688 8.552967 24.581133 -29.022348 -6.661434 24.009823 -16.877666 3.1718378 8.881322 1.3027344 -16.940355 3.993819 -11.212235 9.634072 11.4890375 22.648571 30.796806 -2.3344553 -19.127188 6.766301 -14.099912 -15.042925 16.565722 -0.4156966 12.411803 19.803045 -10.986077 15.444666 13.271269 20.485355 -1.8402753 3.134458 -4.8330173 -2.378974 31.331482 10.005552 -21.595636 -25.202766 2.961944 3.90949 -10.406537 -1.9961338 13.974857 8.650347 -6.3125763 3.685207 8.592629 15.884908 7.902826 27.729895 -4.2707973 -2.2174091 -1.7118613 0.4006877 2.0562851 13.92766 7.5757155 3.58719 -16.490732 -3.4713361 6.865664 7.5230937 6.3504505 -11.082604 1.9281503 0.6808096 1.9109123 4.899708 -9.965459 -3.5057533 8.008725 -16.3946 -2.746094 0.6808783 -12.3406315 -0.083109364 20.893675 -5.5395894 -6.978752 11.236895 -11.471321 7.96242 -34.124367 0.90457654 -10.578068 0.3558489 -10.134244 12.404797 3.7963734 7.184167 -11.265136 -11.969795 4.015718 2.170889 24.165232 -0.4547614 -10.287417 1.8210857 -0.9016935 -3.7936063 7.5925 -7.128644 8.03453 5.057905 4.6134367 -3.4369857 -5.3877273 13.289609 9.176719 1.0217632 -0.45226648 1.4535469 2.7131662 -3.7620826 10.197067 -15.308871 -12.286608 -9.159546 5.6885448 -11.243739 -0.23046273 -11.022358 16.327385 -1.1521668 0.29021415 -12.778471 14.234706 -6.9739447 -10.7536335 -5.517925 7.266992 4.045503 5.7455497 22.56663 -7.6857953 -12.351655 13.525318 -7.913754 -6.33605 -5.0722904 -8.762174 -4.0457854 16.50098 7.014096 6.2724037 -4.614377 10.587249 7.663736 18.63198 6.679513 12.665465 -3.0436416 10.630554 -15.7396555 5.327114 2.927265 9.031046 12.115598	1-octadecanoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as octadecanoyl and penttadecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It derives from an octadecanoic acid and a pentadecanoic acid.
86289304	-1.7668077 9.724217 2.5880904 -5.048998 -0.6788611 -19.898252 -7.104436 3.1975944 6.6537266 4.451191 8.676966 -11.633395 -6.2838755 16.612724 9.325526 -3.2334664 9.049364 -4.5106335 -26.388165 11.354675 -7.765055 -15.006943 -7.880859 -8.395018 -5.58348 1.0887555 -2.1857452 11.335396 -2.700247 -6.373076 1.2598593 -2.1643167 6.5753813 7.876925 11.365093 2.9682438 -3.6447237 9.854418 0.8891361 -1.8338633 -9.532483 3.3536265 -0.7416736 -6.892985 1.9363215 -0.94916195 7.5494184 0.16249685 -0.97490716 17.303308 10.960264 -4.145246 7.503836 4.4871182 6.57097 3.7908978 -9.763851 1.8052908 -6.943215 -1.0217797 -0.036506504 -7.587142 -4.0045543 6.0516624 -2.7138448 -0.82318664 3.2996843 5.4077187 -2.1683812 -1.5481579 1.5827188 1.4116645 -5.635899 4.083944 -1.5482866 -7.128775 -16.117598 19.00675 7.213536 8.60692 -3.3756502 -8.890233 -1.3339298 1.8714195 3.052493 -3.1740487 5.654242 -0.02757591 15.3747835 -8.028285 -0.3639183 -7.5596194 -3.2251685 -1.0731198 -0.64302087 -2.3430476 5.40426 2.9166255 -5.825957 -0.23448437 4.3216257 -8.257469 -14.980882 -1.9406127 12.654117 4.5614853 0.33917677 -5.278558 2.938246 4.166115 -8.784075 2.9753 2.122371 -2.7438958 20.189741 -9.502091 -2.290548 -0.29932314 10.098928 12.321169 9.687329 2.6363301 -13.559927 -5.49735 12.278129 -19.714352 12.724513 11.569789 -10.623212 5.2860165 1.1472727 2.9176383 -14.274564 9.426939 24.051096 11.150164 3.156924 -7.354536 12.528495 15.598172 -7.350344 -1.518344 0.64199156 7.074854 23.105333 -10.729409 -6.893045 10.847709 -12.575217 0.81470406 14.6652355 -0.57315624 -18.633368 3.3870773 -5.4213834 6.9389315 15.766941 7.1479588 11.317736 -10.583655 -11.537236 0.54111487 -6.7213283 -4.018476 12.8955965 -4.123058 28.949081 8.114358 -9.770389 -4.243481 5.5671263 9.580112 10.717316 -6.201569 -1.0729619 -1.413775 12.34158 6.2798896 -6.222166 2.3369207 -4.0655336 -0.79567957 -17.372095 -2.801333 4.0114036 -3.1320786 -4.3061914 -0.39941984 1.0190372 -0.5314679 10.059669 2.016955 0.6409569 5.207537 -5.931619 2.0241628 6.311615 -1.4958359 -1.3347093 -0.16413423 2.1254425 -9.198048 4.397086 12.028148 4.2014227 -0.76694924 -1.4613289 -1.0029054 5.208006 8.639164 -1.2841717 3.8188267 -4.8481092 -4.321811 1.4308735 6.305895 -1.3432214 5.55229 1.9114548 -6.255471 0.42699516 -11.913587 -6.3367715 1.9142462 -7.3825707 -7.222138 2.4901724 -2.0008087 6.332805 -3.4528952 3.336764 10.7068 6.2704086 -0.5379819 -6.6655746 -1.5651871 3.620573 1.4544324 -8.816458 -6.0534196 -1.0138446 -8.878024 -8.024547 -0.35798275 6.6196384 -2.3510866 4.4341044 -3.4232838 -5.3516083 -0.48219672 2.7901058 6.961605 0.0176422 4.048699 -0.33569092 4.4970074 3.549465 -13.629704 -2.039995 -5.1882873 -5.957327 -8.577327 -2.9389324 5.045888 -6.6678424 -4.374706 1.5845479 2.7383645 5.483184 2.881444 6.132297 -2.7108521 -0.8213435 12.914329 20.661186 7.504102 4.5820985 2.2636151 4.180325 2.8095458 -8.253195 -11.6377945 -4.8892097 8.481197 10.368193 -10.633718 -2.0397623 -3.3535488 15.666203 5.6180363 3.0199096 -2.8941188 19.950308 -2.379201 5.720149 -13.629853 1.2569246 -4.9299703 7.905181 7.3838916	Apiin(1-) is an organic anion that is the major structure of apiin at pH 7.3. It is a conjugate base of an apiin.
52925128	6.627429 13.07253 4.136095 -11.381311 5.37896 -11.006264 -7.0727673 10.714676 -8.99416 7.967431 13.547979 -13.519112 3.8106985 -3.0960298 -2.4647586 -6.5475397 0.45409912 12.262623 -20.44718 1.0449455 -9.315309 -5.7054567 -0.79355425 -22.768938 -7.4874964 12.594651 -0.5536942 18.878641 -11.341429 -11.05815 1.6193352 -7.868207 -3.2978446 10.683703 17.18341 10.44796 -7.751364 25.166286 -3.7360163 9.508214 -3.6183782 -15.767539 -3.7325892 -7.1693625 -20.221285 0.96038795 -3.2018676 6.0850744 -1.7641165 10.323719 14.866942 6.7658715 11.7130375 10.105936 9.204537 -15.245455 2.066331 -2.8580036 -1.124321 -9.108427 -3.266108 -19.164747 3.8398738 25.142914 10.004229 1.9030374 0.4793085 -3.8856354 9.807223 -4.4429445 1.3652003 -1.1711211 -11.568867 11.484255 -4.1652184 3.586034 -5.83427 14.51915 4.74796 4.4147296 -12.044204 -2.2006567 1.2026658 13.585452 2.442945 -0.5866737 7.843675 6.6526146 25.147526 -13.38279 3.9277394 10.194796 12.391118 -3.6228619 -2.6604967 -2.2645347 5.551867 -2.5451458 12.716326 13.384571 11.908442 10.064539 -9.955091 -2.1089334 -16.779732 8.34481 5.019289 0.32350558 7.9349227 19.191689 -10.646042 7.4815946 -18.026941 -3.256464 3.2718115 0.6117688 -7.4078617 6.331567 12.781319 16.577671 23.84944 5.9456086 -12.842334 -0.31775904 10.049036 -31.889719 17.650358 23.131548 0.87898 16.371365 21.90695 -13.545845 -8.748477 10.518954 16.570663 -5.340166 8.57638 5.6608496 25.954958 3.5128639 -11.212474 1.7453552 0.8558012 9.143032 22.097536 -29.460356 -8.927155 24.33486 -18.920713 2.467545 6.783474 1.0732414 -15.102498 4.7925553 -9.756059 8.493209 11.765073 22.378027 29.61161 -3.6363719 -20.070951 4.743637 -13.348176 -13.269934 15.551237 0.61720765 13.108438 17.517685 -10.362166 13.578806 10.099745 17.280735 -1.6381713 0.89947635 -4.74596 -2.2353985 28.282516 8.3525 -19.92699 -21.44896 1.2643251 3.2952688 -8.845416 0.41599464 14.98192 9.60513 -2.524778 -0.1654261 10.0861025 14.218928 5.1151137 26.125574 -3.046955 -2.9979131 -0.88623655 4.7566566 3.982958 11.493466 7.8794866 3.532906 -13.771658 -1.9827111 8.158999 6.8463283 6.1822395 -11.328305 0.47187585 -1.47956 1.0060669 2.684609 -9.127882 -1.1911731 9.009276 -17.164701 -0.24253099 -1.5796423 -9.733625 -3.4224482 18.942661 -6.0768595 -7.6326733 11.08055 -9.80364 9.848538 -34.43336 2.8592424 -12.245555 -0.5331458 -10.408054 12.027741 2.967577 6.3382106 -9.194704 -9.534846 2.4791605 1.4688748 24.052097 -1.2962316 -10.045818 -1.4504856 -1.55627 -4.0722456 6.7601876 -5.727138 7.549228 6.059296 2.898386 -4.940412 -5.9022713 16.466208 11.446629 -1.744813 -0.9298202 2.3258138 4.4093537 -4.9273944 11.560013 -17.320698 -12.9416685 -7.124604 4.8177958 -10.307038 -1.4259175 -8.966839 14.116409 -1.2059772 3.7486994 -10.412836 13.977425 -6.981996 -10.090849 -4.919652 4.2800274 0.7767291 4.1249437 24.990213 -7.2293324 -11.350407 13.8755455 -6.7037377 -7.049955 -2.642722 -8.70075 -4.5282984 17.24376 7.06685 4.107799 -5.990308 11.686694 9.426762 14.311051 3.643077 11.702172 -2.346839 9.701549 -11.734134 6.7302713 1.3335674 5.814591 10.162599	1-(1Z-hexadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine is 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.
4478250	0.8529395 -0.53975517 2.8406858 -1.3536334 -3.0808082 -1.9629745 0.9128608 1.9806652 -0.26726508 4.6297145 0.9292762 -0.73066425 -0.016717121 0.13630912 -0.38971984 -1.502375 4.068609 -0.7040839 -2.9690177 0.8155204 -3.5080354 -2.829564 -0.9727475 -4.92453 -2.301183 1.1043894 1.9715145 4.906762 -1.8938653 -2.2781541 -1.7372351 -1.3749622 0.81592333 3.158153 2.4120827 1.5536548 1.1787106 3.494909 -1.1437168 4.0301757 -1.6270952 -1.6053855 1.3158169 -0.59867346 -2.3050604 1.2521945 1.6812904 0.119312435 -0.90616137 2.0248466 1.7757884 0.40729767 3.0888681 0.89458776 1.748377 2.1842484 1.1617613 -0.3949805 -0.45264393 -1.7989265 1.4746306 -3.334495 1.4349427 2.7693684 0.5260135 -0.9149513 1.4233037 -0.25946292 1.4424609 -0.8629186 0.40841895 1.5958463 -3.1967256 1.4925913 -1.2124431 -0.3321961 -1.0152708 1.3994519 0.45279816 -0.60820746 -0.98898953 -0.90620744 0.25293842 0.6529319 1.428947 -0.4502866 1.1890769 3.0604327 1.9559412 0.16422786 -0.7468946 0.854165 0.6988931 0.70166314 -0.8647164 0.8302103 0.9784963 1.030745 0.65242743 1.1593875 1.6423651 1.2807639 -0.5911237 -0.47357988 -2.288713 0.40171522 -0.9378653 2.3498092 1.9694808 3.2273417 -2.4204185 -0.37184966 -3.435664 -2.6315002 0.049490035 -0.23830533 -0.26173615 0.38882497 0.8135893 2.3786051 2.3538558 0.34565255 -1.7242031 -1.2766937 -1.264335 -2.7380462 2.414352 2.6689346 -0.8536842 3.5705073 2.3942318 -2.0078664 -2.825231 1.3935943 2.0589507 1.132626 0.8837474 1.163371 5.702324 0.41996604 -4.059643 0.26317418 1.1203578 3.4544976 4.0831604 -5.26605 -1.7518845 3.1034524 -2.1602402 2.0431716 0.9142231 -2.119339 -3.391763 1.5888957 -1.0333542 1.4876463 1.7951217 2.6202319 4.6508384 0.081726916 -3.50444 1.4394693 -2.0704412 -3.0524504 -0.8358598 -0.779418 4.1163054 3.3728056 -2.326899 1.0968615 1.9086462 3.2729695 0.79856837 1.0903385 0.38111433 -1.8415477 4.269042 3.988844 -1.9679266 -1.6256297 2.6875386 -1.6481583 -2.2341492 1.0074519 0.94911563 -0.39838734 -0.85818654 1.4589356 0.14291331 1.2061834 2.8755796 3.234733 0.51650506 0.69655 0.4521182 3.5245774 1.4480313 -0.06427148 0.30206335 0.3988629 -2.7131526 -1.2833611 2.343782 3.1773007 -1.2631038 -1.0888454 0.10314924 -0.28996265 0.99580747 0.99120617 0.99930716 0.60916114 -0.1640735 -1.1607425 0.99053174 0.4731496 -3.143135 -0.23193939 2.7856522 0.42090255 0.31831655 0.22532418 -1.7622774 2.3574607 -4.7580132 -2.2065563 -0.9021163 2.4413483 0.26452214 -0.36828822 1.2053488 1.3349708 -0.83918834 -0.42048365 -0.0475145 0.40780234 3.1871848 -0.74142736 -1.4544045 -0.9356196 1.081966 0.31073058 -0.28820807 -1.5361229 2.4593031 0.7937899 0.25872013 0.27100518 -2.1763601 -0.0019721985 3.2047126 2.9573908 0.76911044 1.908915 -1.0080276 -0.984704 1.817419 -2.7827072 -1.3461741 -0.17798984 0.44153595 -0.72884333 -0.070090264 -1.5834341 0.90160275 0.1596488 2.1976068 -0.81867445 2.7968621 -0.7805539 -1.0374808 0.4208545 2.757778 2.5253642 3.7098098 1.1174738 -1.4306743 -0.73287094 -1.4917381 -1.0253772 -3.4962914 -0.07984269 -3.3952525 -2.516755 2.7404935 -1.978489 -0.4171752 -1.647284 3.0308917 2.123073 4.672245 0.846471 3.7461174 -1.8469405 -0.51421607 -4.4325128 0.08115579 3.2474072 4.1133265 1.5743845	Mevalonate is a hydroxy monocarboxylic acid anion that is the conjugate base of mevalonic acid, arising from deprotonation of the carboxy group. It derives from a valerate. It is a conjugate base of a mevalonic acid.
25201296	0.023244273 2.6708345 3.3388486 -6.3257265 -2.1209586 -7.7025557 0.8556048 3.5179064 -2.6880906 4.3161182 5.5212984 -2.6148176 1.4184288 -3.0315442 -0.9233985 -5.110191 2.101368 -0.2557989 -8.082693 3.7041473 -8.584996 -7.2027364 -4.2767816 -8.799264 -4.9668207 3.3355713 6.890786 4.7678714 -3.8827388 -5.4989467 -1.1620378 -3.9178581 0.8675133 8.429499 3.659514 5.301556 1.8286783 5.98011 -1.2618726 9.48569 -3.7329268 -2.5652661 -1.2892215 -1.5140085 -6.674183 1.0485971 1.628055 2.041529 -3.8959196 5.3168616 6.443928 3.1073844 2.7986846 3.5267367 6.126233 2.0418086 4.507593 2.2932398 -0.30690873 -3.0221577 2.6593661 -2.9191666 6.0014153 4.063432 -2.430853 0.328392 4.743815 0.7942503 1.3935292 0.42077816 0.3782669 6.0722647 -7.954006 1.9009706 -2.6199985 -0.08145842 -4.6216044 -2.4685338 1.0922486 2.5829942 -5.4262743 -4.4831834 -2.5368133 3.806703 4.728221 -3.1985157 1.4236143 5.7312527 4.002847 1.3665833 -1.2486564 0.59015393 -0.44880706 5.2923446 -1.098516 1.8637345 3.1881325 0.71014726 -1.1380565 2.986938 4.017447 3.2726471 -1.7437068 -2.6804674 -1.5262469 -2.3224764 -3.3389723 2.102233 1.5540671 8.114379 -5.985487 -4.203079 -5.958743 -0.5888826 1.5384206 -1.4988385 0.35986274 1.6850625 0.9324307 5.171715 4.4689546 -1.9339025 -4.0477023 -1.5963198 1.397852 -7.0767736 7.562191 6.9626393 0.10954311 6.7256083 7.1675305 -0.8395461 -6.3624988 5.436062 6.0112753 -1.0565605 -1.6928167 -0.32996035 12.435108 1.3169597 -4.5531015 -3.0475097 4.447956 7.3160915 9.386533 -11.117771 -2.4625924 5.705543 -6.446734 1.6027588 1.4236995 -0.4096083 -5.247599 3.5517116 -1.6863371 0.17680246 6.427014 4.60075 7.8261414 -3.0448155 -6.4292707 0.54708946 -4.2380095 -5.9969916 2.4233992 -3.8928854 7.8106713 4.0437593 -6.0857463 0.4802277 0.3600474 5.7277474 1.033951 -0.4670136 0.2244496 -3.3505435 11.777995 9.036414 -7.054163 -7.8413105 5.9684362 -3.1390321 -3.4274464 4.8509398 4.155506 0.5261266 -2.2145503 1.3715994 3.0897188 3.3562222 6.024429 6.4774866 1.2933141 -2.763389 -1.3902758 3.6324809 3.674141 1.6030269 1.5313851 -0.8145187 -4.2491775 -2.6446102 4.3270574 5.7880316 -3.3032715 -2.1349401 2.620497 2.337747 3.5049093 3.8583739 2.5248742 1.286787 0.18340603 -0.6610019 3.7393894 3.9646773 -7.464608 1.1568676 4.2574534 1.7717463 2.0706038 3.8417487 -3.3366003 3.9506116 -8.913977 -2.5182576 -2.1458983 4.854205 -3.0171995 2.4775305 -0.46042967 2.9001315 -6.849463 -3.1102993 2.907128 1.030532 4.6740623 -0.84049416 -0.7629349 0.122540206 5.6013427 2.6396606 0.10265015 -3.1592293 3.9737005 -1.0872481 -0.16899711 -0.99184555 -4.2064757 3.4283767 7.9291716 5.524134 1.1862563 3.9679043 -4.1574497 -0.33538377 5.5456862 -5.3797894 2.1609282 0.13798216 0.24554701 -4.917883 -1.3423764 -2.1830773 1.5165209 0.118705034 5.532095 3.7787488 8.169494 -5.2870507 -0.8231401 1.3152791 4.6614046 4.252823 6.7414303 -0.39545628 -2.0689473 -0.2956938 -2.4834015 -0.5232655 -3.9737527 0.912385 -4.611717 0.0034997864 8.249692 -0.9180157 -1.2073808 0.7449324 5.3768854 -0.1743775 11.237586 -1.5643308 7.746999 -2.4013615 -2.646182 -8.930903 -0.24875487 3.6702259 7.5657663 2.3645134	N-[(R)-pantothenoyl]-L-cysteinate is conjugate base of N-[(R)-pantothenoyl]-L-cysteine. It has a role as a human metabolite. It is a conjugate base of a N-[(R)-pantothenoyl]-L-cysteine.
36688091	1.2514907 2.2304587 0.9875568 -5.1853666 1.4811498 -6.193364 -2.4151626 3.0718863 -4.0794516 3.6777508 5.5309463 -6.4736056 0.36969456 -3.4250336 -0.90659505 -4.1370378 -3.4040453 -0.6105333 -4.3163495 1.1193144 -5.269381 -3.357411 -4.2874455 -4.4768724 -0.6961018 3.5631845 1.8925968 1.5300397 -1.7232572 -4.3792925 -0.5950225 -3.383884 -0.7461491 3.1896527 3.3598971 0.89274454 -2.1679583 3.2632635 1.8947848 5.154746 -3.575727 -4.4073033 -1.9033397 0.5651012 -4.1653776 1.741977 -0.29877645 0.62129104 -3.6706927 3.690808 4.7753167 0.0903298 2.167711 2.2065127 3.0490355 -1.0583978 1.9362463 -0.2812486 -3.1532607 -0.87663186 1.6504225 -2.2094064 2.981391 1.4764327 -2.1126482 3.4112582 1.7340583 0.47086197 -0.41744158 -0.13204373 1.6674483 1.9578089 -4.8556147 -0.023648936 -3.9559689 -0.10186122 -2.249429 -1.0035753 -0.3510707 4.640251 -3.9437144 -3.0424614 -3.2044654 3.6750267 1.700648 -3.0632274 1.3145347 3.5229208 1.2458018 2.9547338 -0.6256169 1.8039154 -1.5457764 0.9213426 -2.4509635 0.68240666 0.18452865 -1.3118534 -1.424973 1.004868 2.712555 1.5727365 -3.37754 -1.7612059 -0.62036276 -1.6849879 0.90606254 -1.1488197 -0.054226086 2.5847125 -3.2909815 -0.7570167 -2.346026 1.6980832 3.7412117 -1.7959216 2.5520434 0.39525118 2.643934 3.4033437 4.9237585 -1.5034907 -3.0900588 -0.4622339 -0.3605161 -3.9644644 5.1279106 5.462853 0.40585473 0.045207992 5.5368853 -0.53503686 -1.7175081 3.1656938 1.490743 -0.90610486 0.5965067 -1.1675024 7.221199 -1.1984998 -0.82814014 -1.6753533 3.1657178 3.8403692 5.05093 -4.186684 0.2587909 4.3560996 -3.187066 0.6815422 1.0264146 2.0531614 -3.3371394 -1.0846986 0.48475066 0.05661865 4.796347 2.594904 3.288767 0.14438887 -4.5390997 0.8632323 -0.9668126 -3.9623795 3.4126616 -4.409288 4.781973 2.2656796 -3.4503722 1.3860617 -0.9125667 3.1534224 0.42073557 -0.5689722 1.1644523 -2.1000984 5.45667 2.8312633 -3.7940493 -8.3658905 3.9023209 0.22139543 -2.3424182 -0.1376389 2.535007 -0.058140106 -2.39691 -0.32729614 3.1311536 3.93356 5.7352443 6.654137 -1.2683748 -0.7907533 -5.2686443 1.6607656 0.4892578 1.2191513 2.264947 -0.48065746 -4.0193224 -1.6560323 1.2566503 3.3582234 -1.0332328 -2.13289 2.3770337 2.5613208 2.7632143 3.708865 -1.7849956 1.1062486 -0.08442476 -0.875597 1.2203788 0.61392534 -3.5412908 -0.048781276 2.2926247 -0.12583731 0.53817934 1.0908334 -2.175333 1.4303142 -5.6063094 0.20732124 -1.5759348 -1.7756894 -3.9664428 3.7028334 -2.7008379 1.9896095 -4.6231103 -1.2402447 3.164916 0.6170678 3.768251 -1.0001541 1.0558163 1.2218211 3.0322416 1.3958911 -0.7316464 -1.2095339 1.0863818 -1.9392357 -0.8124596 0.80895025 -2.434626 3.3691857 3.4965565 1.2277019 0.14429215 4.642679 -0.5690033 1.4831728 2.4302065 -5.745165 1.7517792 -0.7168124 1.7910386 -2.818099 1.1367017 -1.1412301 2.881195 1.8768799 2.0240333 2.904925 5.1989474 -0.16317979 -2.651551 1.0010123 3.2802384 1.9752452 3.280241 -0.38070986 1.9679929 0.36623293 -0.59761566 -0.7841562 -0.41778758 -2.0887725 -2.4341092 -1.5021214 5.2776284 -0.48936126 0.3659291 0.007847894 1.5571978 -1.0267123 6.9540725 0.26546827 1.706319 -2.5928128 -0.5841837 -4.4958553 -0.68163854 1.0248183 4.565048 1.7445335	N(5)-[(hydroxyamino)(imino)methyl]-L-ornithinium(1+) is conjugate acid of N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine having an anionic carboxy group and protonated amiino and guanidino groups. It is the principal microspecies present at pH 7.3. It is a conjugate acid of a N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine.
164838	5.458472 6.0806203 -0.6365736 -2.464987 -6.0274887 -6.6633897 -2.7449062 -1.3677896 4.0398192 8.506836 7.135544 -4.9795856 -3.5649107 8.235895 0.83853567 1.7596935 12.62724 -2.205887 -10.219431 6.0814924 -5.1235976 -11.072877 -9.415186 0.046499982 -7.8730736 1.8488021 1.1150045 13.989642 -0.21077058 -5.71657 0.8464705 0.33961365 -0.48748007 6.352748 10.784691 0.10154861 -2.3620803 6.361362 -5.1367583 1.0296259 -7.43446 3.9252818 11.735465 -1.8833314 -0.8692401 -0.6065294 2.2883215 -0.9907433 -4.2532506 5.1258836 5.7484713 -5.490699 4.2941413 -0.7911367 2.7859228 8.734869 -1.0507818 7.9766273 -2.285051 -0.16979274 6.635065 -5.441904 -3.1767225 11.577688 -4.4687457 -3.4316123 3.2586076 4.7074 2.1654956 -3.4211192 -5.0387216 2.7202113 -5.040812 0.0034432188 6.363996 -4.9295235 -2.0279605 9.618731 4.413094 4.3168607 -3.7042596 -3.7477176 -1.5667822 7.480266 2.4380085 -7.3050714 4.620699 -2.9596598 11.745176 -4.9192057 5.6717415 -1.3739159 -4.2832747 2.8372152 -3.935064 6.084939 -0.60805064 1.0755194 -4.701593 -2.6955023 1.8160782 -8.914883 -9.854275 -0.24736276 7.2004933 4.2094026 -7.9643016 -7.496531 -5.710733 9.472519 -8.364113 2.7505662 6.5159535 -0.8176949 10.15244 -6.3563175 -1.1382196 -0.7832735 4.9790545 7.9001155 1.6347518 3.9953017 -6.1409097 -3.269278 8.0646515 -10.451949 9.185477 4.8885217 -4.6367164 9.573707 2.2622652 2.3763056 -11.724244 3.788651 11.3656025 3.9002106 6.9509215 3.590682 10.456345 8.271711 -6.034697 -0.16060933 0.47285995 5.0989904 1.0368754 -5.6793814 -8.014322 6.763192 -3.9253595 0.470594 -3.1706889 -0.044835985 -7.2764544 1.4955674 4.544944 -0.26811826 7.749896 4.233872 6.6645 -3.8648713 -7.9130526 1.408444 -8.264741 -3.4872901 -11.640972 -3.2449853 12.079241 2.301744 -7.8306966 -2.9390504 -0.020900175 4.283711 2.8726232 -0.17210142 -3.5568516 -2.2427554 2.1388597 9.635227 -2.0909402 3.6861918 -4.015378 4.45098 -9.691625 1.1927323 5.204338 -0.27257836 -2.1364667 0.63129306 1.7952875 1.5688429 7.6118503 6.9970536 5.9181647 -6.0737605 2.6054592 3.9622164 9.137695 0.19185004 1.403824 3.2630963 2.8324997 1.1889378 6.0826116 8.3560095 6.878453 5.5541105 4.2233906 0.1136314 2.4412057 7.5589943 1.2961227 -1.5156709 -5.5574408 -6.9040627 3.6910539 2.057944 0.29787946 -4.5214725 0.23779732 2.556511 4.124182 -4.098607 -3.6763668 2.0954034 -0.8044108 -7.58478 -2.7952878 1.9024866 0.23397547 4.7246757 0.28011888 -1.2031957 3.636445 -0.35068113 0.25748408 3.9999309 3.1908016 0.47468686 -2.8341224 -9.065588 -4.6514997 -1.4901026 -5.6075354 2.8927357 -4.7475276 -3.1697893 -1.1822636 6.015267 -2.0481057 -4.706318 4.049685 0.57542884 -3.0194077 2.9160204 0.06369703 6.5611963 4.6370516 -3.9605637 1.5871944 2.3416405 -7.152594 -0.32744122 -3.6554306 0.3000973 -4.97065 -5.2566304 2.4693875 -2.6198208 5.6437984 -3.2772255 -0.5944387 -0.17583276 -3.8812742 7.5355825 8.836125 0.48402235 -2.9454403 -2.9488254 -3.7551687 -6.403868 -9.933382 -4.5596733 -0.6557411 0.521168 0.41050044 -8.712437 -11.203376 -1.145534 11.111964 4.7228875 3.31766 -4.3428807 13.983795 1.223289 -3.7138202 -11.696989 2.5991752 -3.0388393 4.0938354 6.2490005	5beta-dihydrocortisol is a 17alpha-hydroxy-C21-steroid that is cortisol in which the 4-5 double bond has undergone formal hydrogenation to give the corresponding 5beta- steroid. It is a 21-hydroxy steroid, a 17alpha-hydroxy-C21-steroid, an 11beta-hydroxy steroid, a 3-oxo-5beta-steroid, a primary alpha-hydroxy ketone, a triol, a secondary alcohol, a diketone, a 20-oxo steroid and a tertiary alpha-hydroxy ketone.
9576102	-0.9179899 -0.14374125 -0.69015056 0.35745847 0.7831183 -0.41654238 -1.3306012 -0.83261085 -2.5756302 2.984696 1.5408152 -2.2126617 1.4050982 1.3292139 1.7178028 0.17189367 1.3804566 -1.1701273 -3.8688624 1.4384513 -0.9813347 -0.18709187 -1.1662443 -2.7805827 -1.0740019 1.3732702 -0.3381733 2.602703 -2.0724883 -2.4771173 -1.7758346 0.36653858 -0.025824051 2.3562086 2.1881077 0.68429136 -2.8753166 1.5994247 1.2920225 1.2481809 0.58024865 -0.8556837 -0.93133026 3.1278563 -1.5983317 -0.47063538 1.4434378 -1.0537627 -0.746554 0.5858726 0.88106596 -0.5209233 1.3721476 1.3120188 2.1953743 -0.52077866 -1.1186417 0.72749215 -0.15385279 -0.72897434 -0.5180899 -2.2712846 0.79295796 2.7931597 -0.92529714 0.15269181 -0.8513481 0.15894832 -1.3187191 -0.09631917 1.2021289 0.95939755 -2.3629792 0.21682267 -0.68103397 -0.48337927 -2.1812632 -1.2695441 0.40867433 0.15777801 -1.2987686 0.53091955 -0.61226517 2.6622314 -0.41552138 -0.40416977 -0.5483978 0.017020151 0.8614543 -0.15095444 -0.5878661 1.6846523 0.5319086 1.0513164 -0.34884733 -1.0137186 -0.512177 -1.608832 1.0536866 0.8435359 0.7020633 1.3647258 -0.28711295 0.14466003 0.6481927 0.43460464 0.6147872 0.87914085 0.15126002 2.4136865 -1.6104829 0.45821851 -2.823184 -0.9905709 -1.2101859 -1.3252279 -0.4097672 0.36886936 1.3933294 1.3179986 0.9162676 0.38853374 0.582732 -0.8917872 1.6957023 -1.8312688 2.7967434 1.3049823 -0.68426496 1.6322577 1.2867907 -0.8991948 -0.78375185 2.1257997 -0.7872987 -1.5352165 -0.42200232 -0.68718576 1.8253801 0.8856876 -1.4741912 -0.071136795 1.2373301 2.2528787 3.1076696 -0.8071534 -0.6646559 1.6900306 -3.1724644 0.543852 -0.82096136 -0.5437652 -1.3755965 0.7732035 0.041473612 -1.1543118 -1.1913 1.4906361 2.506242 -1.100759 -2.799038 1.2277771 -0.64077884 -0.73205775 1.9020737 -0.122487724 1.3020393 2.4172223 0.07554429 -0.19866231 -0.70663714 1.2156312 -0.26112655 0.41539186 0.1259022 -0.23108153 3.308495 1.0793933 -1.2742416 -2.182596 1.1062512 -0.23882242 0.02486366 -0.9341426 2.025764 0.731752 -2.2505944 -1.8486788 0.96249104 0.9231423 2.6955087 1.5657188 0.48622045 -1.3196828 -1.4392842 1.6464816 -0.08711539 -0.35058337 2.1647553 -0.988028 -0.57346773 -1.7336462 1.0930965 0.8776698 -0.6910834 -1.1595404 -0.29003218 -1.0056108 1.5126044 -0.78725976 -1.8433657 1.6594191 1.5199338 -0.39559174 1.9333162 1.8049792 -0.778063 0.6832029 0.5832447 -1.0638152 -0.752542 0.43987927 0.08259185 0.32865733 -4.1190276 1.1580839 0.427701 -1.454344 -0.8391611 0.60448974 0.46295628 0.5709031 -0.54858017 -1.0323727 -0.27045372 0.54940706 0.085359514 -0.9768257 -0.22840255 -0.7400279 1.0733055 -1.2437968 1.9015747 -1.4196963 -0.45104924 0.020658672 2.1206367 -1.3801231 -0.35899797 2.3060842 0.5224904 0.86280215 0.35520864 1.2258414 0.012565974 0.22260985 2.6361337 -3.2345889 -1.303982 -0.6268657 1.1035962 -1.3073924 -3.3112803 -2.6549656 -0.64732075 0.6827855 2.3646 1.0299197 2.8781433 0.9086832 -1.1712523 -1.2662239 2.022373 3.19478 1.1283978 -0.64011484 0.90252125 0.8505742 0.57708937 -1.9730728 -2.2219586 -1.1895003 -2.1842358 0.52765834 2.086897 0.3233891 1.0059026 0.22903176 1.5248951 1.7331846 2.4985194 0.3956672 0.5330255 -0.5580238 0.7363055 -0.115150705 0.23661916 2.0605912 1.9129835 -0.81702864	(methylsulfanyl)acetaldehyde oxime is an aliphatic aldoxime resulting from the formal condensation of 2-(methylsulfanyl)acetaldehyde with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide. It derives from a (methylsulfanyl)acetaldehyde.
5280911	0.23937912 4.0605607 -0.43083218 -2.7845187 -1.086699 -6.220565 -3.874221 1.9677109 -3.6952674 2.8944635 5.1865582 -3.5722303 2.7463472 2.3281624 2.5705683 -1.9748032 2.6266494 0.61743784 -6.631467 3.5554729 -2.184793 -3.264437 0.08274057 -5.6895943 -1.0196652 -0.62219405 2.305297 5.58955 -2.2368436 -3.849062 -2.2425306 -1.3879107 1.5017598 2.4454057 2.1389177 3.769495 2.7684805 2.0909443 1.3246013 2.5420399 -2.031567 1.4356546 1.1061007 -2.1208045 -1.9454275 0.4430549 3.2881448 -1.8066494 -1.610636 1.0724413 5.1756325 1.2252357 0.5131044 1.9363354 -0.86635363 0.50212955 -2.8528626 -1.2186725 -1.0255876 -0.68240523 -0.17717333 -0.47824007 -0.058911808 1.7747127 -2.2712069 2.4564614 0.2796308 0.56182206 0.28747818 0.38564476 2.9245296 2.6511064 -3.3049994 -0.06948033 -1.9531014 -2.6620545 -4.9174714 3.4221563 3.5697386 4.8483143 0.0150785 -3.069923 0.20204608 1.2440429 0.08991409 -2.3278058 -2.4329596 -1.374581 3.3680859 -0.76403654 -0.22360355 -3.1243825 1.2152317 2.2044225 -0.210833 0.11888903 0.4628123 -1.6693852 -5.545862 -0.70305425 1.0218878 -2.6070886 -3.6724062 -2.1063058 0.9220618 0.77209735 -1.2093197 -2.0714035 1.4329379 -0.10516366 -0.41342768 -2.5667603 -4.073849 -2.796231 2.8164253 -1.7927449 1.2667625 3.0450087 0.5391175 4.165368 1.3369501 -1.303164 -1.2932415 -1.8999029 3.8848047 -4.255355 3.5280228 4.1702394 -1.7506171 0.8985291 2.4402516 -0.23332681 -5.8436546 0.88651985 4.36864 2.2399182 -1.3784738 -3.8487196 3.7411935 3.534007 -0.3804099 0.6885168 -0.18638523 3.224422 6.3681884 -6.4495735 -2.3130214 1.5285715 -2.234153 0.6040075 3.673081 -3.2370088 -6.655489 1.4067461 0.22175077 0.36491618 2.243855 0.5199017 2.099084 -4.184907 -3.2810552 1.2949224 0.17830774 -1.9022248 3.2281888 -1.9097261 6.960416 3.9383335 -2.6832974 -2.0342438 -0.7706438 2.1447022 3.4421 0.34119222 1.2111677 -0.53314143 4.33481 0.8231073 -3.2544248 -0.56184685 4.9428835 -2.491389 -6.33798 -1.0292172 1.8221171 -0.10908163 -5.8958187 0.71139985 -1.7132018 -0.057868063 4.7316456 1.0064237 2.1171477 -1.4198172 -2.2492568 1.1528056 5.3910494 -0.37071759 0.70038754 -0.29757753 -0.7477654 -4.0710697 0.95598704 2.359864 -0.7038492 -0.87060606 1.9975529 -2.378589 4.8422127 1.1551982 0.09452379 4.4511185 2.2134032 -0.6241981 4.6660585 -0.56944335 -2.0883331 -0.9638956 1.3187289 -1.7255358 0.9493236 -0.29344356 -4.7784824 0.61146224 -4.33464 1.5481589 1.8222407 0.9261834 0.05741656 -0.59415543 2.0843396 5.2376533 0.36021632 -1.3753893 -1.6163137 -1.1632715 -1.7349421 -1.2082845 -2.1913714 -2.282306 -0.6407671 -1.8409767 -1.903762 -0.21028389 0.46881112 -1.7260739 -0.36907893 0.23792864 -2.9123204 1.7956433 2.3472052 3.961134 0.2391285 0.23512018 -1.9208696 -1.384954 3.3278692 -2.2542377 0.10778691 -3.5665054 -0.05470051 -4.229035 -3.7774396 -0.3841693 -4.0787625 0.4153576 2.054934 0.8471252 1.1440648 0.69204366 0.3862905 -0.68627745 1.5054252 5.5196505 2.2551272 -0.988277 0.7205205 3.171541 -0.20417947 -0.6486441 -5.637408 -0.7861084 -1.198432 2.303062 1.2125239 -1.2610998 2.9371607 0.004715264 2.5051982 1.578352 2.159736 0.10605459 1.942255 -0.9142627 0.662947 -1.7673576 1.7255363 0.0068596303 2.8439085 2.7258482	(3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid is a pyruvic acid derivative having a 2-hydroxybenzylidene group attached at the 3-position and E-stereochemistry. It derives from a pyruvic acid. It is a conjugate acid of a (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate.
73427386	-15.600673 18.214165 0.65376955 -6.6624217 -0.058530044 -64.25944 8.160897 1.2947838 29.82915 18.73984 4.6915646 -13.271509 -28.225725 6.4061155 12.731684 -11.22397 19.1443 -34.11965 -72.816986 34.107018 -23.154907 -54.187813 -35.982822 -15.008784 -24.275993 6.254393 12.85974 22.480017 4.131723 -25.118145 8.3567 -8.26691 8.024513 33.769085 53.33644 5.278974 -16.223543 33.17583 10.479506 6.9129734 -30.118118 19.451336 -8.127701 -0.12945735 -14.422589 -6.37157 -5.044271 18.36905 -6.8330345 67.39469 26.32822 -11.134372 34.39859 7.8276095 54.659092 3.897143 -14.042294 33.690323 -15.976587 -5.382845 18.825245 -17.073164 9.589461 16.85134 -31.696049 12.968295 23.807426 18.434793 2.785446 -21.28516 5.67911 15.538692 -54.906578 9.875066 -8.319498 -23.869299 -66.70611 29.124237 7.411733 22.244421 -50.35296 -26.967834 -23.211163 20.483744 25.55091 -18.629463 17.479847 6.162831 27.133894 -7.257429 -13.64769 6.244196 -4.7692614 25.932434 -17.89495 -12.640912 26.958128 0.2585172 3.6372797 -14.813753 37.05157 -9.312952 -43.758648 -3.0173962 29.652924 8.042902 -12.089971 -10.071035 -0.6807063 22.774036 -31.56374 17.107368 0.33753985 0.6544191 45.966114 -32.939255 -2.628141 27.145092 32.661045 27.714016 24.587997 10.204654 -25.329477 -16.743849 27.341208 -64.5365 66.85778 27.728281 -41.198437 26.950176 7.25905 14.743969 -51.255013 66.63359 64.02426 9.367818 8.205101 -13.832432 59.988243 48.87594 -16.34152 -11.649971 5.2172794 19.673561 65.83503 -30.763798 -22.00352 57.44676 -43.17397 -0.88249636 20.751364 14.717631 -27.084988 13.989715 4.4783926 8.224864 59.987846 25.658964 63.45011 -20.649889 -69.053505 2.9665368 -29.861534 -1.2178167 20.056183 -12.725684 84.54916 35.04449 -48.55767 -6.737158 23.176075 39.240685 26.184135 2.136182 -8.135727 -6.835396 44.264458 48.324875 -15.9103985 -17.434978 -28.687881 4.148754 -33.91258 2.1928964 2.3489206 -11.574263 -4.2452936 -22.11728 15.053544 0.71230996 28.844538 16.952702 15.902712 20.308056 1.5554965 16.198023 12.784464 4.075472 10.687306 8.338526 -6.766171 -11.817653 17.356428 50.119915 11.227441 0.08339246 2.6498003 10.305823 1.1487374 23.305191 3.747468 -10.52544 -18.058973 -12.319784 -9.335585 28.959982 -4.6461816 -4.9876285 9.901318 -10.02573 -4.6976237 5.605709 -12.820427 28.666464 -16.906525 -22.529398 -31.016706 11.090562 3.0502179 23.367765 -7.6348457 9.669697 -2.9489064 -0.5550895 -3.8210642 12.598133 28.696157 -9.08036 -42.291737 -20.900612 -4.184975 6.1661525 -2.132345 -12.250339 19.900421 1.5072343 10.9206295 -19.627337 -11.288792 -10.130538 17.441116 8.554695 -18.470877 26.704266 12.538048 28.550434 7.9873257 -46.256138 -8.515871 14.79589 -19.180897 -19.70476 0.8072307 -11.750399 5.511638 -7.210433 19.567114 28.889574 41.571335 -8.610862 -0.39004713 -5.15291 13.063943 7.7097917 39.805576 30.985483 -9.176925 -17.112581 23.722631 23.78417 -11.536933 -6.941159 14.950122 6.494816 28.257322 -29.829374 -16.298944 -9.205429 36.159424 6.3511186 26.258852 -29.969696 50.797035 -10.4556 7.173613 -54.336082 -10.284104 -12.598481 25.77934 12.279499	Beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-DQuipNAc-(1->2)-beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-DQuipNAc is an amino octasaccharide comprising two units, linked (1->2), of an amino tetrasaccharide, each unit consisting of 4-deoxy-4-formamido-beta-D-quinovose residue, two 2-acetamido-2-deoxy-alpha-D-galacturonamide residues and an N-acetyl-beta-D-quinovosamine residue linked in a (1->4), (1->4), (1->3) sequence.
91972217	6.565341 20.029066 6.218294 -8.601654 7.338775 -26.004648 -6.2021766 16.886314 4.1867046 13.571011 17.43091 -14.585129 -1.1577783 10.729948 7.9169 -11.302868 6.312366 -0.62597156 -31.93261 12.770233 -22.483046 -19.058905 -18.362528 -17.736036 -15.296111 7.13276 4.098312 18.112856 -9.074741 -15.471414 -2.6225767 -3.0079432 3.5225346 15.316847 16.79231 8.73346 5.4236455 18.04775 -0.13547115 4.598157 -14.990648 0.51891154 -1.9421808 -9.853852 -16.96678 0.26434666 11.582999 -1.8667241 -4.309165 8.5604 23.69643 -1.0064137 13.625559 10.955568 16.586395 -4.605888 1.0782883 -4.328215 -10.679533 -11.089841 4.707701 -11.1538315 8.250654 11.697992 -2.9572127 -0.5966053 7.143005 1.2098947 4.550755 3.2432716 1.2593951 8.875038 -19.010761 7.126837 -3.0619214 0.37236977 -19.72022 8.966681 7.7660465 8.070243 -6.621528 -12.508946 -1.3139714 5.659244 1.8767644 -2.5493855 13.096895 7.690018 16.976994 -8.373115 -4.595294 -3.2246711 5.3181715 3.0175788 -7.3906054 0.61814696 14.907872 -1.4019389 1.747835 2.8688984 8.683637 6.582881 -12.176972 -2.7714128 -0.6935326 -3.0581827 1.0707704 -4.715564 8.687083 20.270283 -18.841845 -6.997356 -12.680085 -2.5682023 17.599049 -1.4623582 -0.10669792 -1.2506726 13.380793 14.10485 18.925928 -3.5759983 -26.456663 -1.5097345 14.526277 -24.301414 28.028143 17.397772 -1.3322033 19.503296 13.624166 0.71528584 -18.924835 16.985176 26.180492 3.9817262 6.469627 -2.3072352 26.270123 16.353117 -1.3373908 -6.244672 3.9461105 17.565245 29.608423 -23.828434 -4.040381 24.922947 -23.787935 4.0574346 18.769932 -0.5622519 -26.334719 1.3281263 -6.4470816 5.36274 18.84552 19.451607 21.09645 -13.33827 -13.491592 2.4761624 -20.13765 -11.804588 11.251479 -13.086863 29.626425 11.682809 -18.429758 -2.938772 6.523153 11.17798 13.514099 -7.6750913 2.9490552 -8.721407 24.02943 8.952164 -1.0692321 -5.0378633 5.36549 -1.1351157 -9.78815 -4.0658703 12.972536 0.14980632 -5.195301 -1.7714906 2.1814733 0.033649288 17.40797 11.267337 1.9336209 -3.718258 -10.537994 3.5688002 3.554593 -3.4090016 -3.6873357 -2.9209511 -9.132283 -14.753274 11.542726 17.977537 1.8979362 3.8885539 2.7579489 -3.1566348 15.489668 14.359194 2.2708974 5.627911 0.16450068 3.9365637 0.74513733 10.678808 -5.6691375 8.357322 12.510498 -1.380558 -1.1870759 -12.174249 -11.379015 5.7554717 -17.95164 -10.528458 -0.54960436 -0.9397477 0.6747593 -4.5381923 -0.9086963 16.214764 -4.585707 -7.46914 0.5089911 2.0900173 16.85009 -4.3700805 -0.070147574 -4.5974336 8.175587 -1.5499789 -2.980814 -7.0038 12.896393 -2.9792154 4.2360077 -5.956478 -4.307559 -0.5141616 14.136016 10.476311 6.787889 -0.48193946 -4.4592037 7.993209 6.0953407 -20.299492 -4.4161243 -6.99454 -0.9173933 -9.314264 -4.7343793 -1.5676999 3.6837378 -4.528404 4.6590757 4.5080156 9.720509 -4.2141924 0.40955153 6.3878913 14.762528 3.105879 25.977865 2.7613735 0.9199776 -10.792297 -0.13592379 3.6988175 0.41616955 -10.422 -10.882207 2.6352718 15.344365 -10.077659 1.6597397 -7.9343104 9.938315 -5.2254395 17.355158 1.2315031 16.284744 -6.7079515 4.6718483 -17.607922 -2.455023 8.028396 6.493751 9.000473	3-(m-hydroxyphenyl)propanoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(m-hydroxyphenyl)propanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(m-hydroxyphenyl)propanoyl-CoA.
10491490	-0.57761544 4.813582 -0.946653 -1.7316204 -1.7931712 -6.4314823 1.299598 1.9935596 -1.4600244 1.189815 3.7759032 -5.235141 0.48363242 0.97132367 -0.8490573 -1.652478 -1.1880672 -1.1086725 -8.481726 5.0477266 -5.1983747 -4.655888 -4.515292 -3.477434 -3.7045505 2.161068 0.5199452 3.0041702 -2.070415 -3.5512438 -0.70007634 -1.1960812 1.3519903 4.960751 4.435251 3.3940148 -1.4348779 2.8780267 0.84400463 2.8603127 -2.1968393 -0.100406066 -1.5937617 -0.58109146 -6.0734425 1.1059475 2.09146 0.03656394 -2.4574606 1.7655566 5.164194 0.5504261 0.56311285 3.0101333 3.4824042 0.41390842 1.825404 0.6510768 -1.5758306 -3.7649078 -1.0042443 -5.0643377 4.5266714 7.3371253 -3.8087616 2.5485728 2.319087 2.0767486 -0.96449476 1.025202 1.5387899 5.129448 -5.2907987 -0.6177652 -1.3072624 0.35319084 -3.8441548 1.4184977 -0.37751257 3.7276726 -3.3245945 -0.9655606 -0.5131198 2.8303978 0.9613795 -2.9951522 1.4889431 1.7931417 3.9366155 -0.47776267 -1.8216194 -1.3917152 0.26978773 1.7807273 -1.8050295 2.042141 2.2519214 -1.0600917 -1.57446 0.8898593 3.87995 2.290716 -2.8705175 -2.0619488 -0.25891206 -2.5581594 -1.4353622 2.5781107 -0.4637083 2.6217337 -2.060773 -4.078576 -3.2233691 -0.20897228 0.25619537 -0.47178403 -0.545964 1.302937 2.5245478 3.3277524 0.57300544 1.3069123 -6.3923182 0.33476704 0.98004085 -3.1613958 6.317663 5.1075974 -1.9834977 0.77501863 4.8235803 1.5940161 -4.068041 2.6843092 5.9206977 -1.8311858 0.4218679 0.42778343 7.5367174 1.1917502 -0.19700636 0.60459334 0.6084766 4.2735686 7.5279703 -6.421379 -2.4786835 5.354279 -3.0485249 1.3968431 2.6186228 -0.5889672 -6.7007303 2.0491383 0.16060407 1.6900699 3.9604244 4.5247917 3.1352258 -3.2566772 -2.9257052 1.2362406 -2.7991204 -2.3948448 0.6609814 -4.465028 8.512994 2.485176 -1.769127 -0.40155184 -1.5391574 3.6015084 2.3148973 -1.0766375 -1.4084468 -1.2906865 8.761572 3.2356627 -1.8963282 -4.2172475 0.8323486 -1.7653537 -4.3182936 0.57838166 4.263195 2.9564755 -1.4038132 -1.1086161 2.9797833 1.2877003 4.3836093 5.037399 2.3851817 -4.630273 -1.0589758 2.078948 2.5590932 0.77382433 0.28558016 -2.102683 -2.8042326 -1.1800162 3.0404403 2.6601796 1.6435848 0.30197674 1.5892807 -0.660303 3.9307923 2.1468678 2.6811097 1.1651479 -0.43511343 1.3091367 1.9136873 2.5418758 -3.262804 2.1306403 4.5187454 0.7121859 -2.1486475 -0.07354243 -1.0744014 3.2170842 -6.4106402 -1.0783329 -3.1688454 0.7527409 -3.5601563 2.659519 1.0709071 4.699483 -2.9496884 -0.7066035 1.2634857 -0.6916261 2.102583 -1.1112055 -2.0022826 -2.225646 0.3757536 -0.09893884 -0.13646992 -1.2412655 2.3811393 -2.0683317 -1.557511 -2.7820592 -2.8439538 -0.05647818 3.8731198 1.5020694 -0.10009858 2.814179 -0.33082825 0.8893742 2.7723792 -3.8958435 -0.1276983 1.5075781 0.018627886 -2.8969705 -1.394766 0.042686243 2.3265579 0.060353942 5.9552298 0.11164355 4.3943815 -2.87275 -0.67309445 0.7395474 1.6431332 -0.3330683 5.7430673 2.0789783 -0.16776909 -1.710502 -0.8144765 -1.6817887 -1.0109276 -1.4781467 -1.3988472 2.0095313 4.4776397 -1.9270825 -0.4311124 1.2963494 2.7503126 -0.13307014 5.9390326 -2.5072265 3.2284482 -4.3604317 -0.81628066 -4.2114725 -1.7801571 1.5883856 3.7038112 1.3987893	(1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate is an L-cysteine thioether in which the thiol hydrogen is replaced by a (1R,2S)-2-hydroxy-1-phosphonopropyl group It is a L-cysteine thioether, a member of phosphonic acids and a secondary alcohol. It is a conjugate acid of a (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate(2-).
54714350	2.7058985 3.066314 2.716237 -3.5977163 -4.6842794 -7.849688 -1.3943845 2.534983 -2.8874733 4.6225367 4.4193926 -2.7207723 2.6600018 -2.638177 -0.2936521 -4.3951616 1.7831888 -0.12814173 -4.276316 2.570306 -3.3912237 -5.8808303 -2.6204731 -7.113353 -3.2048826 2.1005993 4.4229426 6.4487906 -2.5629306 -6.1903324 -5.168737 -3.7249718 0.86079806 3.1946971 4.2632155 3.5136914 0.49808043 3.707636 1.7295929 8.439938 -2.7871027 -0.62376547 1.6590326 -0.068624064 -2.4516692 3.466315 0.14257157 -0.97104865 -3.260972 -1.4260836 6.9815826 0.86250055 2.4492688 4.6658173 3.668668 1.2917992 0.67361474 -1.1881208 -0.19568822 -0.8042672 2.9036372 -2.1986718 -1.3919227 1.8297933 -2.6987116 2.9921298 2.7352247 0.5389402 3.5528708 -2.554587 5.6954803 3.7874188 -7.2253585 -2.5211346 -4.934174 -2.986081 -5.6582985 -0.3153583 0.39941788 2.2227533 -2.7259164 -5.3036633 -1.7948604 2.1338916 2.4062614 -1.8972373 -4.137438 3.542648 -0.82873905 1.1654584 -0.50872236 1.6487103 1.0395406 3.7004359 -2.626614 0.9092498 2.1577396 -3.2170596 -3.4945774 -0.8421148 4.062544 -2.6222792 -3.4108078 -3.670614 -3.6608288 -0.84012425 -2.4539132 -1.7442316 1.3647112 3.514488 -0.025647968 0.31147426 -5.20412 -1.3427167 1.5835732 -0.36565533 1.4451661 1.5814031 2.3537297 3.624182 4.7984047 -3.5237854 0.67733437 -2.3855407 0.44869083 -4.14075 4.862969 4.9788437 -0.8403915 1.7879164 2.5800097 -1.2558142 -5.6621614 2.8646934 4.0473123 1.9160914 -0.14147212 -2.0115142 9.645555 1.6001413 -0.25089774 -0.09088346 -0.6010398 5.400342 6.2001286 -8.764867 -1.5549042 3.2050383 1.0096164 0.789817 -1.0579271 -0.09258557 -4.3750606 -0.9885409 2.6023784 0.50163156 4.3494635 2.3827312 4.694832 -0.7804886 -7.7962093 3.3393822 0.80688363 -3.62022 0.81393313 -5.3274326 4.9148693 4.5802197 -4.306041 1.5153683 -0.49103016 3.2814412 1.7750673 1.725551 0.38438594 -0.40155116 5.1138997 4.467274 1.1892501 -4.0540743 5.217302 -1.7839749 -5.5208855 0.33306956 0.34701014 -0.8729293 -6.536138 1.6710435 0.7224881 1.6646926 5.8080144 5.823097 2.8510242 -0.3922067 -3.481294 2.9636846 5.854139 0.34543824 1.4444628 -1.5075842 -5.2549295 -0.1653946 1.2817345 4.9721613 -2.3505569 -2.5198724 4.2994432 -0.3624587 3.9532106 2.3269956 -0.6008986 1.0645885 1.2652352 -1.5994837 6.249832 -2.1153908 -4.0572615 -4.730892 4.1040516 1.8611361 1.0295922 4.0441737 -5.1620817 3.4891663 -6.680522 0.9949911 0.12511018 2.8498354 -2.0548239 1.0138245 0.4745155 3.3291802 -3.0416315 -2.1141284 1.5951807 -1.4170458 2.7926946 -3.6962 -3.303773 -1.794263 2.802471 0.6541581 -2.6643786 -1.8672807 1.8527999 -2.440143 -0.7163918 2.442764 -3.076619 0.46422032 5.392294 2.3466222 -1.9541191 1.5244327 -1.0621666 -0.26885945 4.3740926 -1.8969095 0.63552636 -3.3431547 1.5263788 -5.681278 -0.01665236 -2.3974917 -1.9781054 2.5049307 2.4756348 0.93634313 3.127943 -3.3027282 -2.7631493 2.4198925 6.289131 6.4313974 0.67261374 1.0890387 0.7433258 -0.22753462 -3.3208213 -0.86745495 -4.017067 3.2790627 -0.7167424 -3.7793865 1.0700958 -0.57799 1.4232689 -0.37278503 1.2402357 0.7819374 9.221929 0.69431967 1.4397122 -1.4049159 -0.8222441 -3.0860012 -0.24236518 1.3004961 7.055549 2.5674484	5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) is a tricarboxylic acid trianion that is the conjugate base of 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid. It is a conjugate base of a 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid.
145712512	-5.541858 11.112266 4.2446027 -2.5129557 1.0001917 -31.473127 -2.9259553 1.5581928 16.05944 4.0643454 6.4227877 -15.125572 -12.079051 22.457064 14.193565 -1.5967318 12.222147 -9.427714 -41.988205 18.258966 -10.817413 -24.17369 -10.897339 -11.459628 -9.925482 3.8016562 -0.28040814 14.08623 -0.6317678 -9.095869 1.9623694 -0.74822116 8.865389 14.099396 21.612804 4.1662707 -5.5103183 13.621652 4.479585 -2.9540586 -15.218119 4.5404615 -5.2216444 -6.970786 1.2082872 -2.0041509 7.6744623 1.857096 3.317925 32.142826 13.880056 -3.5028348 13.626393 3.7542214 16.990688 4.423786 -11.843739 7.042015 -6.4694824 -2.2047322 0.11983941 -11.944983 -2.7237523 6.765068 -6.3847566 -2.0747075 5.564066 7.4923286 -3.8778884 -4.8057127 5.8560777 3.1435037 -11.311449 6.9997544 -1.9886601 -11.622658 -26.16907 25.663504 6.490732 10.750942 -9.175874 -13.66326 -4.8246536 3.1314664 7.3041077 -2.5876293 9.680814 -0.11817843 18.383137 -10.090226 -3.5800543 -9.157219 -1.7297194 1.2855154 2.018252 -5.2526617 11.716583 4.8006115 -3.2325165 -3.5593138 10.417399 -9.462179 -22.592056 -1.9613876 17.653587 7.185794 -0.6874495 -1.9326683 4.5217624 2.7956424 -12.889209 5.866224 3.620022 -2.8088222 24.951073 -15.087773 -5.5818725 2.7178915 16.37906 15.446146 17.182978 3.4493954 -18.984018 -8.133494 14.297511 -29.845905 22.870388 14.182193 -21.814472 10.35191 0.603418 5.121715 -20.81702 15.935283 37.43693 13.181954 4.94963 -8.605289 19.869507 24.338385 -13.892957 -2.499287 2.1444106 9.019213 35.669956 -13.735713 -11.546122 17.29466 -20.382547 3.2264557 21.501827 0.75886935 -25.837545 6.641042 -5.88734 11.442184 27.0617 11.148431 20.493664 -14.225914 -22.110676 3.4895422 -10.673643 -3.8371482 17.480598 -5.913456 43.47355 12.843032 -11.50609 -4.6786313 9.519005 15.223489 15.241382 -6.5375023 -0.95975196 1.2554485 17.62003 13.666517 -6.722585 4.0142665 -10.220885 -0.4568442 -21.895851 -4.2781715 5.212271 -7.756987 -1.8179048 -5.2194657 1.9312571 -0.59662664 12.9156275 4.975925 4.1457677 9.232527 -6.436047 7.24443 5.093259 -1.0615125 0.029172152 -0.8400631 3.2501013 -9.342351 9.208793 17.491787 3.8176506 -1.5545264 -6.922283 -1.4979228 3.0776298 10.330096 0.5403687 3.8878653 -9.573172 -4.3194375 -1.973704 10.561741 -2.6096961 6.8619165 4.5035014 -11.97722 -0.6416711 -11.629188 -5.3925247 7.8727307 -9.389214 -13.566269 -2.8654406 -2.0395126 9.278154 -3.0838275 4.612975 11.652906 7.930176 -0.50351274 -9.083552 -0.39370817 12.0035305 0.8884114 -15.13055 -9.8115635 -4.345295 -11.274223 -8.683374 -1.1360654 13.25527 1.1132333 5.9555435 -9.331643 -4.862163 -1.6869993 4.8915176 10.890103 -2.7647781 8.1631365 4.8122883 10.788114 2.7491918 -23.485027 -6.1334987 -1.893136 -9.673468 -10.853207 -2.3018095 4.962098 -6.4528 -4.4719896 8.026259 4.9658637 10.409805 4.4243307 5.158198 -2.4941814 -0.0040175095 12.786303 27.293837 15.576079 3.7514079 -2.9124384 10.702149 5.434901 -7.536253 -12.465061 -3.400953 6.1189785 17.73103 -14.719046 -4.235611 -6.983909 22.22098 6.9839735 2.919337 -5.622049 27.459946 -4.0074887 8.362815 -19.752224 0.18053699 -8.086816 10.583228 8.303636	Delphinidin 3-O-rutinoside-7-O-beta-D-glucoside betaine is a conjugate base of delphinidin 3-O-rutinoside-7-O-beta-D-glucoside arising from selective deprotonation of the 5-hydroxy group; major species at pH 7.3. It is a conjugate base of a delphinidin 3-O-rutinoside-7-O-beta-D-glucoside.
31292	2.0031896 2.488342 0.47909468 -5.898193 2.5936735 -3.9933438 -2.7413878 5.395537 -5.2649765 3.2474706 4.151167 -8.247985 0.8746152 -4.2643147 -2.551356 -4.721868 -1.6567683 3.8217907 -7.593309 -1.4485366 -4.385553 -2.7405076 0.24074684 -10.932782 -1.1794341 7.073634 0.34268394 6.4403553 -5.0413666 -4.7951617 0.8074535 -4.3097286 -0.318667 5.558124 4.8718476 4.009364 -5.7663007 11.72847 -1.0562222 7.032507 -2.7094994 -7.5646534 -0.5006943 -1.9015901 -9.396942 -0.61507905 -3.1573668 3.1478968 -0.6116877 5.6247344 4.9425297 3.1727734 4.4503775 5.1934633 3.2299852 -5.985854 1.8306288 -2.347677 0.43171412 -2.9940753 -1.4218019 -8.723866 0.9627268 9.58587 4.8551893 0.7977326 -0.63262 -0.48222384 1.9377327 -1.2112002 -0.07704134 -1.8055872 -4.418377 4.490394 -1.6440375 -0.18067883 0.14851074 4.043407 1.0468955 1.9498031 -5.627093 -2.233026 -1.0527352 6.611996 2.489515 0.055768788 2.8285983 2.5808072 9.0588045 -4.449878 1.6189476 6.6963677 3.9611473 -0.7111449 0.35666472 -1.2957702 1.1104128 -0.6155592 4.234149 6.7560244 4.646132 3.9924707 -4.18036 -0.009762355 -7.1671767 4.5199404 2.6817982 1.30777 2.9753032 7.635463 -3.500835 5.6666245 -6.507059 -1.1466392 1.6890032 -1.056947 0.6421671 3.0904398 4.8648853 8.149234 9.237522 3.0823576 -6.212522 -0.33271247 2.4026005 -11.462364 5.594476 8.280215 2.4638135 4.5986605 10.47903 -6.4450955 -3.2116563 4.09982 5.0849614 -2.3562095 4.1127024 3.172941 11.381114 -0.60401773 -5.7211933 0.46736717 0.31214774 4.1145325 9.158539 -11.897827 -5.0667796 9.523409 -7.3713717 1.279604 2.8532398 0.19646174 -5.0812225 2.1318264 -4.8482394 2.8001983 5.5004005 8.729927 12.165172 -0.6810357 -8.409927 1.3354747 -4.7507153 -6.697302 6.642957 0.69942653 5.125483 8.362137 -4.0496545 5.7273493 2.4877017 7.2486506 -1.0622712 0.9850154 -1.6197459 -1.4284778 10.955463 4.436925 -10.804733 -11.893151 1.5115386 1.0335231 -3.8715394 0.93105614 6.51771 3.9098055 -2.3416286 0.39808443 4.9909143 8.199375 3.208194 10.619654 -2.8805199 -0.5951017 -2.0189312 1.4410954 0.8693963 6.5105896 5.036259 1.5041988 -6.6243286 -1.6514366 2.420093 3.2615516 0.6566824 -7.275583 1.2489458 1.1257843 0.06515701 1.0693816 -3.7252383 -0.37272102 4.7764397 -8.099248 1.3280437 -1.0109746 -6.7123375 -1.6620958 6.989697 -2.7538083 -2.5356846 4.475735 -5.113724 3.8541572 -15.656095 2.4153974 -4.2362185 -1.1474043 -6.77759 6.8009443 -0.8254509 1.2987572 -6.1156855 -3.8220975 0.45824385 2.0987017 10.325278 0.04006949 -2.3764186 1.3465928 -0.57277966 -2.1289084 2.563054 -1.4496491 1.7937165 2.0990853 3.4541297 -1.7483281 -3.1306784 6.2321124 5.446044 -1.8035879 -2.39343 2.454533 1.2790649 -0.8657279 4.9903684 -6.5901165 -5.742502 -5.0144467 1.2754539 -5.4549217 -0.5125939 -3.5285993 5.2544727 -0.027629867 0.4416704 -5.2641807 6.9315367 -2.3875866 -5.721379 -3.2266526 2.0592704 2.4735496 -0.5629722 8.449237 -3.6984704 -3.4155192 5.917287 -4.1506352 -4.571663 -1.842007 -2.446385 -3.2075737 6.8525047 2.997315 1.6915362 -0.22322388 4.861934 3.616523 7.7375684 1.779803 4.2249355 0.55095494 2.912836 -6.688307 5.9751177 -0.11420494 3.5749247 5.4925623	Octadecanamide is a fatty amide of stearic acid. It has a role as a metabolite. It derives from an octadecanoic acid.
17754076	0.47869575 3.749783 -2.9395945 -3.089296 -1.5166649 -2.1338751 -2.9086757 2.268164 -1.1702302 1.2840518 3.247196 -6.583859 0.22878179 5.6892543 -0.25198546 -2.41904 1.9945296 -0.41404614 -6.877686 3.3469024 -2.1693873 -2.3203895 -2.119882 -3.6102777 -1.6192229 -0.08503035 0.47391027 3.7743387 -2.099719 -3.4928586 0.5320762 0.5593583 0.8764535 4.38851 2.3386903 3.2904844 0.20644338 1.9868456 -0.39403978 1.0275553 -1.1657645 0.71831596 -0.1604474 -1.7271234 -3.5096912 1.23303 2.981547 -1.521988 0.8282691 1.5372708 2.9457872 0.38357577 0.7983251 3.2366514 -0.07432696 0.29730856 0.52546954 -2.2435172 -1.7037834 -2.4346855 -0.17846778 -3.89196 2.228092 4.1149263 -2.8268726 0.06374422 0.8793989 2.2174265 -1.6448402 1.5405569 1.943338 0.7113111 -4.1679926 -1.7724628 -2.0343213 -1.1611363 -1.9830073 3.187595 3.9128757 4.5303426 -1.3346052 -2.7618604 0.43032315 3.0180569 -0.009265885 -1.2436973 0.34597692 1.8774647 4.47132 -2.9292214 -3.223417 -1.2902377 0.49177033 0.6097443 -0.6210355 3.4381208 0.11378798 0.13937478 -1.7808769 1.5777905 1.1145023 -3.202255 -3.5628757 -1.07282 0.2619567 -0.8279031 -0.33712804 0.9701161 -1.0994701 1.1031504 -1.3592979 -1.0974895 -3.669695 -2.1366184 2.918204 -2.6022112 1.7202313 2.150473 0.9273797 4.5312753 1.7856773 -0.25248703 -4.0666285 0.067051366 1.5041791 -2.5452678 5.226244 3.2573462 -0.71838325 1.5282234 4.2289357 0.22134295 -5.474867 0.8556554 5.3525267 0.47313058 0.16625635 0.37982726 6.611018 2.6753578 -2.1104095 -1.2457235 -1.3587297 2.5470135 5.062181 -5.051951 -3.253882 4.032812 -3.4729242 0.7898704 2.93589 -1.6039809 -6.7769184 1.2347674 -0.94078344 -0.04982879 3.4478424 3.2178946 1.9172131 -3.010819 -2.5309339 -0.32840896 -4.064803 -2.5665817 0.9632308 -4.1785975 7.0175157 2.6793902 0.020819206 0.13318324 -0.34602797 -0.18518153 4.3448095 -0.31555805 0.25326854 -0.59648615 4.364381 2.8765595 -2.210795 -1.1707634 2.899551 -1.686964 -2.3129578 -0.61625886 3.3435066 0.1380629 -1.8889301 2.3310986 0.80091006 1.3327136 5.2820406 1.6664536 0.22776133 -2.2316914 -1.5507196 0.24643381 -0.5219516 -0.75755847 1.2529147 -1.1130296 -0.070641786 -2.1907172 0.12465438 1.6258596 -0.7895744 1.0150973 1.515955 -1.2679539 3.9087203 1.2968493 1.1997823 2.8699858 1.1925505 2.7239594 2.4100516 1.1287884 -0.56967723 1.8132079 0.28729874 -0.47426534 -0.46091932 -3.7647653 -3.3864324 0.9559077 -5.988527 -0.22440729 1.605488 -1.9292951 -0.82617456 -0.91880417 0.8533934 3.4546387 -1.3947384 -2.2826142 0.42517176 0.70608616 1.1866722 0.84289813 0.792238 -0.4340592 0.9462576 -2.613226 -2.181266 0.2391166 1.0712429 -1.629318 1.1364928 0.99611956 -1.6670954 0.44996342 3.1723502 1.956589 1.5523969 0.8875586 -1.8535545 -0.504089 2.2858844 -2.7857494 0.47747096 -2.4921968 0.74957556 -2.7851677 -2.7500672 2.084097 -1.5433967 1.5833614 1.1101096 0.4518822 0.9142587 1.0703999 -0.56606805 0.58231425 1.6198936 3.0517476 4.8297486 -1.9726392 1.3050967 0.112484895 -1.2504499 -1.6822972 -3.1600618 -1.3507054 -0.5977731 1.3698391 2.8129148 -1.9528981 0.9698742 0.79830873 1.6715984 -1.0055462 3.0387306 -1.3726323 4.370954 -3.2944903 -0.2072809 -4.7046075 0.002535876 1.9392402 1.2622429 1.1729468	2-[(1S)-1-aminoethyl]-1-carboxymethyl-5-hydroxy-4-methylimidazole is a hydroxyimidazole that has an imidazole core with carboxymethyl, 1-aminoethyl, methyl and hydroxy groups at the 1-, 2-, 4- and 5-positions respectively (the S enantiomer). It is a primary amino compound, a hydroxyimidazole, a member of imidazoles and a monocarboxylic acid.
25203050	1.1945597 2.7170627 -0.71821445 -3.0921187 -1.5841395 -5.5746317 -1.2030394 1.9862838 -2.480577 3.0053728 2.5629795 -4.0730305 0.51868385 -3.4408472 -1.428569 -4.60351 -1.545172 -2.0005937 -4.8262463 1.7563422 -4.169132 -3.546898 -2.6548486 -2.8266726 -1.2003798 1.6179757 0.762757 2.1949656 -0.682783 -5.0387106 -2.2242837 -3.4404473 -0.18445997 3.4859102 3.0621397 -0.53844345 -2.206656 2.5450323 1.8930649 4.934478 -3.9968004 -0.54543936 0.15772036 -0.49950713 -4.079576 0.825101 -0.4470218 -0.02418077 -3.228451 1.8629797 4.245767 0.10021888 1.7551585 2.5306034 2.5644412 0.9206838 1.4312928 -2.0927536 -2.8873231 -1.4051048 1.8605156 -1.044725 1.4249127 0.57202154 -2.749443 3.397065 3.2811646 0.98663014 0.19405867 -0.23270652 2.5345807 3.1038299 -5.241586 -2.123877 -3.9952915 -1.0737834 -1.598772 -0.7731576 -0.69719875 4.028189 -3.1152706 -3.8612132 -3.8066003 2.819318 2.0606835 -2.3205404 -0.8798812 2.575658 0.074216396 1.9224234 -1.7637814 0.9813015 -2.4393473 1.3449574 -2.564013 0.99246883 0.66170657 -1.8777431 -1.7276424 -0.4974609 3.5105686 -0.7779782 -2.3460567 -2.0445254 -1.0950913 -1.9637227 0.9263533 -1.6429138 -0.8874442 1.2961329 -1.7375097 -0.26605776 -2.1722512 1.3916658 3.5052772 -0.7456471 3.86001 -0.4306552 1.8426827 2.2101305 2.592349 -2.1759617 -2.055639 -0.48168987 -1.7245574 -2.579049 3.7547479 4.8894095 0.79852736 -0.28461477 4.739278 -1.1010777 -2.215938 2.526796 1.8856987 -0.09851105 0.23454982 -0.40524137 6.8391294 -0.46938154 0.5071885 -1.2364494 0.35868448 2.768849 4.5892305 -3.017664 -0.41350764 3.6786225 -1.1875162 0.46199146 0.8133939 0.9077824 -2.6270685 -1.4140004 0.45634052 0.5761335 4.947055 1.6477622 1.6145349 -0.83398294 -4.4536457 0.39538398 0.4766913 -3.031811 1.2810154 -5.765784 4.933482 2.1711206 -3.0624244 0.8572574 -1.7422463 2.2246902 1.4764469 1.4293423 1.5134517 -1.8169106 2.6066601 2.6633546 -0.50799066 -5.9530215 2.9555826 -0.5993346 -2.5930505 -0.05125235 0.79485583 -0.30981204 -3.1291482 1.0004917 3.0760708 3.1997564 6.040565 5.4953785 0.04200284 0.47729605 -4.432611 1.1565678 2.8631587 1.5998902 1.1640543 -1.5538999 -3.884014 -1.8638906 1.3545464 3.9993584 -1.0791186 -1.5558441 2.4246268 2.3530965 2.5022738 3.6614275 -0.83795357 0.6974261 -0.0035195425 -0.86253864 3.0852463 -0.084087655 -3.0444689 -0.6834124 1.6771519 2.0886824 1.1875123 -1.2955114 -2.2029634 2.205368 -4.863079 0.08203852 -0.8871875 -1.9373565 -3.908807 1.6136919 -1.0294493 2.0126624 -3.4326966 -0.34610432 2.247006 1.3426284 3.737177 -1.5866463 1.1768546 0.0302473 3.015656 1.2054002 -1.8872529 -0.18589205 0.28762174 -3.03673 0.5628242 1.7239274 -1.580456 -0.5030699 3.8449326 0.18408582 -1.2024754 4.1056237 0.28455523 3.252507 2.4567025 -3.2033877 0.96375096 -1.9241112 1.6004715 -2.5634894 0.6828875 -0.8143847 1.2005341 1.5907333 0.021966629 2.0171885 3.318998 -0.9111591 -3.4819024 1.6916013 4.174778 3.2370703 2.0551982 -1.0621103 2.6878748 -0.40419835 -1.6191626 -1.1176789 -0.56000996 -2.2209 -0.96151537 -1.713716 3.6261654 -1.6734583 0.75153875 -0.37939844 -0.05902189 -2.1347854 6.6842246 -0.4360336 1.4244056 -2.370841 -0.25916025 -3.8806102 -0.090644136 0.5971471 3.406161 2.2037961	N-amidino-L-aspartate(1-) is conjugate base of N-amidino-L-aspartate arising from deprotonation of the carboxy groups and protonation of the guanidino group; major species at pH 7.3. It is a conjugate base of a N-amidino-L-aspartic acid.
136661908	3.4454648 14.53747 -3.7050123 -3.5088992 -4.503623 -7.978156 -7.4601736 6.9557886 1.4768368 3.636487 12.25736 -13.996357 -1.0090705 19.90223 3.7998393 -3.4584537 6.5204906 -0.0451224 -19.668505 7.546063 -8.583665 -11.346599 -6.9384184 -5.8563566 -7.6167436 3.1766546 -0.3149437 11.584839 -4.424387 -12.209027 0.41264397 -2.1395757 2.3717656 10.4293 9.560238 8.448351 0.83522654 6.4915156 -5.1592627 -1.6362782 -2.964033 1.1939565 2.6047313 -10.292434 -4.7893543 3.425347 7.24622 -1.5573407 0.7193809 2.4855635 10.601393 -4.886577 5.158598 6.9007354 2.6157806 0.24649064 -0.20055278 -2.311706 -7.3106155 -3.7280648 1.8735106 -5.251581 2.5440798 9.331888 -4.6575193 -1.0154117 1.6394598 6.1775618 -2.9566562 0.7189909 2.5358639 2.897598 -9.107618 -2.9089446 -3.092145 -1.0091304 -5.529253 9.846597 10.066729 10.0455475 -0.68676186 -7.7005234 2.968442 6.4587603 -1.5827411 -3.7250543 5.662607 1.6334739 12.238692 -6.202037 -4.1283684 -5.0811915 2.0218644 -1.5830414 0.39643523 10.5360365 3.751969 1.5290558 -4.2099657 2.877777 2.4603908 -8.117904 -10.422883 -2.5485325 3.158388 -2.7553248 0.53282106 -0.57921106 0.22088116 5.92787 -6.2208295 -2.124627 -5.9592724 -5.8272705 11.009447 -4.1064315 0.18047708 -0.8552776 5.2932057 11.749613 7.2904367 1.1715395 -13.567224 -0.8548382 7.413264 -9.941324 14.010283 7.1567163 -1.917314 8.524575 7.0912147 1.4926848 -14.244174 3.990709 17.76207 2.0460346 4.1532345 0.0982457 14.566847 11.462701 -4.3374515 -2.4057925 -2.4009898 6.842253 12.756689 -10.151831 -6.3812656 10.539706 -6.9923983 0.35014758 6.2651663 -0.864089 -21.602438 0.7505497 -0.7872042 -0.461819 9.46587 8.064768 6.368109 -9.091653 -3.0875816 1.5039643 -12.153308 -4.9264164 4.2016115 -4.998775 14.571627 4.7595367 -4.4780574 0.13080062 2.022419 4.772488 7.7733 -4.856643 -1.0879884 -2.1188152 9.246837 7.662323 0.290472 0.40211982 -0.0057888366 -1.2402219 -7.167247 -2.040557 5.898421 -4.0488667 -5.7463083 6.417545 2.1275074 0.79305637 10.830193 6.9908237 -0.2460421 -4.4104195 -0.80512565 1.0221711 1.908371 -4.9047785 -2.7585504 -2.483245 2.097251 -3.9875414 5.537468 5.5494947 3.0008433 5.213659 1.3077316 -5.0911813 8.899192 4.843854 3.6111796 7.641598 1.4242048 5.3482347 4.29866 1.96269 -0.14332503 7.3452954 2.9738595 -1.7952378 0.70774037 -12.733099 -5.9032664 -0.57200396 -10.237112 -5.6817546 4.322415 -5.3882656 1.5436056 -2.605237 1.1907393 10.749254 0.8478889 -3.1599905 1.5186758 -5.0376425 2.7319467 0.29820696 0.14804663 -5.01024 2.1987767 -7.947136 -6.729968 -1.5965109 3.9671044 -0.6668614 2.8303504 2.7052362 -2.325257 1.4934735 6.1498747 5.954797 6.602957 3.5769687 -2.5464647 0.40726066 3.8498588 -6.5373335 -0.825873 -5.27154 0.7548007 -4.7156053 -7.8254642 4.6133103 -5.5477695 1.8215587 2.2960398 -1.3399976 3.0291905 -1.6403 4.6360903 0.4420283 -1.2546139 5.230752 12.5775 2.5114534 3.6138806 0.06395614 -0.0036667883 -2.6490698 -4.928991 -5.179256 -4.786381 5.109827 9.428337 -5.788575 -3.4151235 2.3422577 8.210226 1.5001651 3.6567428 -1.2948852 14.200198 -9.434694 -0.93549585 -9.798453 -3.257003 4.0688896 3.732279 4.7609534	Prenyl-FMN is a flavin mononucleotide resulting from the formal dehydrogenation of prenyl-FMNH2. It is an essential cofactor for the decarboxylase enzymes UbiD (Fdc1). It has a role as a cofactor. It is an organic heterotetracyclic compound, a flavin mononucleotide and a zwitterion. It derives from a D-ribitol 5-phosphate and a FMN. It is a conjugate acid of a prenyl-FMN(2-).
53356767	6.813278 14.331994 -6.9497647 -11.945583 -9.147151 -2.2530718 -15.280426 6.1469398 -4.406381 9.884642 13.627698 -16.975428 5.6744614 30.385735 6.2141867 -11.852033 17.097353 -1.9901087 -18.072361 4.962001 -7.1979976 -9.481531 -3.2602463 -12.633505 -10.150855 4.83779 -0.9373297 16.335197 -7.6746035 -6.732935 -6.698441 1.7661077 4.808298 13.192435 6.8465014 6.290648 1.3614143 13.208527 -0.64560574 1.8187535 -0.5973059 -6.2155137 0.93256056 -15.4236145 -2.7601326 -4.1761465 7.141194 -10.996152 -1.0874301 5.724977 10.366619 -4.6086917 10.294845 15.418859 6.4262795 12.562496 -2.0203996 -3.9065332 -5.5653872 1.8666452 7.00314 -7.5406365 -10.002208 12.894225 -2.7593346 -4.714242 1.2940305 8.319037 2.2391028 -1.4163918 8.424615 2.9154248 -16.970999 -4.998828 -4.719436 -0.8061283 -7.841953 13.17576 18.05858 13.3011875 3.421989 -9.898567 3.2858202 6.5120044 2.0718424 0.26564142 -2.8597667 3.0357516 8.963267 -10.233111 -12.322399 -0.5311506 4.177678 -4.1293597 -2.477108 6.597278 4.4238796 2.9685767 -5.8441744 6.4816847 5.8162966 -23.548265 -15.045036 -7.2822204 -3.5157855 4.650699 6.4514766 -8.819469 5.3380146 3.0256882 -6.6026893 3.6093714 -14.252974 -8.115317 5.494613 -5.7633486 2.6297607 -7.489881 5.409483 15.404621 15.200319 -6.8089023 -8.589441 -5.337451 8.699301 -14.588657 13.345069 1.3938001 -6.143565 7.5968714 6.7657275 -12.996478 -15.194418 -6.114227 20.871407 8.325845 2.8342056 -0.118971504 19.122152 10.979612 -12.100358 -4.575847 -7.1632724 10.622519 8.100414 -16.868174 -5.837442 3.5686471 -15.991961 5.7941117 2.4912434 -5.0691533 -32.58448 3.340239 -4.6727386 -1.2089825 6.7547097 13.392851 8.234041 -14.219624 -3.393436 7.950312 -3.6155088 -10.352271 7.2121143 -2.2586386 6.978998 8.457654 3.9972281 2.00883 -3.3981202 0.81920385 5.607665 -4.8524723 4.720926 -5.994831 11.522186 3.246739 2.030401 6.3487043 9.852446 -2.3873427 -9.353731 -8.353252 14.575531 -8.211535 -23.454739 11.316812 6.048745 4.8092175 23.18848 9.313646 -3.1250532 -6.357667 -4.970439 0.50826436 5.788408 -8.928771 4.571713 -4.3373423 -3.5208242 -7.2201986 7.3017645 6.770899 -9.968278 -2.781736 -2.0768778 -7.356057 13.068741 5.2735357 -3.2075036 20.19105 8.494947 -0.35923523 15.34653 -1.8616157 1.3261685 2.457582 2.5604517 2.8159456 4.609685 -13.14957 -12.632803 2.7724857 -19.041319 -1.9596055 14.354459 -12.965551 5.176173 -10.10327 2.7114527 11.29937 6.6655784 -21.517862 6.3600006 2.897447 10.451323 -0.94445556 6.885794 -3.1609564 8.259752 -4.7521086 -6.911001 -3.709463 -2.999166 -5.4853234 4.392325 5.2425146 -1.6238228 0.6754814 7.180746 9.348938 3.031464 4.4295716 -3.0908718 3.0444248 15.935112 -6.3090363 1.4851285 -17.637833 0.7952806 -9.585125 -10.641168 6.2530007 -12.485688 10.388075 2.4294531 -1.6640881 -1.0463548 1.9852167 -5.938021 6.2643595 14.366242 16.334152 7.767503 -7.954348 8.142715 14.223614 -0.3638042 -10.200708 -18.940943 -5.91583 -10.631104 3.7248647 6.38957 -4.52161 0.13096645 -4.372213 11.496388 -6.423737 6.573123 2.9104419 15.827352 -3.5111542 1.1856166 -9.359353 5.599508 8.526745 3.7366695 6.7493463	Heme d trans-diol(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of heme d trans-diol. It is a conjugate base of a heme d trans-diol.
2178	0.94761187 6.13602 -1.6379427 -2.9691105 3.335422 -1.6648005 -7.071701 4.45016 -2.87545 4.0859046 4.314109 -5.8696594 2.0755608 8.931489 3.0222306 -4.558045 1.1598191 0.43636662 -8.345666 1.8843479 -3.3259199 -1.6977016 -3.305521 -4.0847945 -2.0312102 1.4150225 -2.2986686 4.9138618 -1.5108035 -5.9085712 -0.053479634 0.007391244 1.9707984 2.9072316 3.1048415 2.907489 1.7637143 3.3123798 1.328302 -2.070699 -2.2009983 0.07904419 1.4647914 -2.5416174 -5.285901 -0.2979616 5.18986 -2.4226677 0.9138021 -0.21123007 4.46341 -1.3381417 2.7584834 3.2363446 -1.0400357 -1.9218042 -0.69765306 -5.415429 -3.9142768 -2.398931 -0.26721865 -1.8696134 1.0546286 2.7555828 -1.0504186 2.147728 -3.5778449 -0.9442402 -2.1252294 2.469088 -0.254425 0.664845 -4.70683 -2.566374 -1.6121262 1.6397412 -4.1016393 4.6079907 3.518247 4.7930884 1.730125 -1.775334 2.8487108 2.6066453 -3.3462174 1.8479445 2.8905172 -1.4499049 5.3984447 -3.0033433 -3.2472293 -3.001817 2.0793252 -1.7155783 0.19998385 1.2755684 0.5005995 0.5646867 -2.670263 0.4842376 -0.87699896 -2.5473592 -3.4293497 -0.2538609 0.14164627 1.1442612 3.83363 -2.5722923 1.6665292 3.0578861 -1.7932477 -1.4304315 -5.7660327 -4.992574 5.1351347 -1.1705108 4.8781323 1.6087321 3.1423378 6.0786557 4.915431 -2.138455 -5.4187174 0.6068226 5.7496943 -7.3561068 7.7300024 2.7100952 2.0564008 3.780369 5.9729667 0.21430929 -6.5688815 2.5117128 8.443994 3.0740564 -0.2108191 -2.438361 5.637925 5.988178 -1.8442146 1.0785521 0.70428956 3.59661 6.8292274 -6.0992575 -2.5393085 3.8691485 -7.696899 2.023994 6.962285 -2.6680286 -11.338899 0.39938092 -3.020156 -0.42426848 3.3855338 2.4974449 4.455795 -7.090356 -0.43264598 0.33716923 -5.4831395 -3.4490352 4.2839985 -3.9988735 7.982546 3.5897849 -0.25330576 1.0310751 1.1153319 -1.038998 5.4671717 -0.25265986 2.361649 -1.8513107 3.792095 -0.108292446 -2.0004623 -1.6510906 4.3441463 -0.39768472 -1.6788361 -4.426612 6.0986557 -0.74086076 -5.519141 2.4757555 -0.86927736 -0.47210184 9.612687 1.8293829 -2.308659 -1.3974806 -2.7989106 -2.3405056 -1.8593037 -1.5870346 0.9199883 -1.5631688 2.7561738 -6.767155 2.131623 2.7869356 -0.05476078 2.2962475 0.79969853 -3.9714537 6.7168183 2.4338424 -1.2223803 6.636174 4.2319846 3.9266214 2.7901318 2.8543236 -0.8451004 4.5415173 0.40374056 -2.7029376 1.7090079 -8.43078 -5.4375362 -0.45191813 -7.397093 -1.0075574 2.8969731 -4.869965 1.7439672 -4.1767554 0.21353778 5.5386686 1.2286217 -3.4952252 -0.25823843 0.4476073 1.0442015 -0.82182604 1.8779361 0.3379619 1.1468637 -6.2636952 -3.5840733 -0.080616 0.66301465 -0.9521101 4.6765227 -0.21176745 -1.8202642 1.204857 1.660792 4.505943 4.672471 -0.55439216 -0.44463015 0.9644003 3.0433705 -4.735118 -1.8668185 -7.426592 -0.94251233 -2.3784 -6.424983 2.6975946 -1.5467546 0.31125432 -1.7842264 1.6715534 0.20243257 2.9521828 -0.29450762 1.344216 3.982448 4.7294636 6.0630054 -3.7630148 3.3897076 2.2951999 -0.2754057 -1.3013374 -1.3244854 -4.24384 -2.987878 3.472222 3.4276888 -2.4081306 3.5462122 -1.309786 1.0724746 -1.6810542 2.9415119 2.2068172 3.8956437 -2.5549948 2.3882184 -4.9169617 0.53438616 3.2483597 -0.788315 1.769403	Amprolium(1+) is a pyridinium ion that is the cationic portion of amprolium, a veterinary drug which is used for prevention of coccidiosis in poultry and cattle. It has a role as a coccidiostat.
10869261	-0.9898673 6.400682 1.96028 -2.6035814 -4.522481 -10.018893 -0.81817514 -0.59829193 2.6509082 2.0987737 2.0609953 -3.3097079 -4.3503737 2.4378612 0.6295637 1.5828813 3.3180027 -2.3867896 -12.083664 5.957527 -3.6175404 -10.269189 -5.510295 -2.8749278 -3.1515796 2.483426 2.5650418 3.8583086 0.07369194 -4.7476697 1.8711798 -4.410452 -0.21310595 5.48321 7.5789027 2.8596883 -2.8784807 5.058961 -1.8840535 1.4513983 -6.411517 2.7243733 2.2779899 -0.7863621 -2.5262003 1.0636631 -0.43274912 4.2611876 -3.9858575 8.171298 4.682629 -0.8808271 3.3245432 1.2130427 3.9675634 3.264394 0.26304802 7.573308 -1.1653354 -1.6870201 3.8925495 -5.252254 2.371665 7.5640655 -3.958999 -1.7358181 4.748362 2.3798687 -1.1571498 -2.5341938 0.3348612 3.5138896 -5.1589646 0.4571676 0.75530785 -1.2833784 -4.085319 5.2822804 1.1721932 2.684284 -4.701251 -4.3780293 -0.9323552 3.1476238 3.6236699 -4.0914803 4.1713376 1.5219674 6.0010657 -0.30993477 1.1314902 -2.5496414 -1.0346577 2.0179334 -0.18415678 4.2460856 2.4397905 1.1386251 -3.4986277 -2.0251753 5.10587 -1.7590606 -6.96347 -3.3933914 5.116335 -0.07017723 -3.7479055 3.9566221 -0.6178639 2.9162343 -2.9475935 -0.42941928 0.87915796 -1.5006206 8.26525 -4.5492544 -3.3127913 3.3301475 4.506645 3.867665 1.2776024 2.4805768 -6.349472 -0.9885182 2.9833245 -5.74214 4.9287605 7.3923273 -5.739609 3.7947931 -0.1139453 4.572642 -8.832216 5.516644 11.6128 -0.5361873 1.1677239 -0.34690088 11.520497 4.831368 -3.0067513 -0.90834904 0.49911273 3.2293637 8.280223 -7.276265 -4.7231717 6.3972344 -3.458416 0.72193635 0.77488834 3.0024674 -7.265572 2.3655357 2.5676901 2.5993173 9.31792 5.2282405 7.3115873 -3.3828452 -7.275778 -1.1549333 -3.6886063 -1.2611029 0.2614307 -1.4828627 13.175703 1.8274996 -4.94299 0.45073742 2.1513662 5.092569 4.5166073 -2.4776525 -3.0986612 1.9327354 9.539116 8.660013 -2.9775095 -1.6851546 -4.369908 -2.3544307 -7.7839046 3.529268 1.9918398 0.23041888 0.74310005 -0.953416 2.954299 0.58455396 4.9212923 4.4063187 2.2611594 -0.22854169 1.9169486 4.378556 5.4918203 1.901594 1.6943204 -0.1574014 0.7418674 2.419714 3.524579 5.540672 3.4258652 -0.69578695 1.3273787 -1.0443064 2.011788 3.656088 4.909166 -0.4214286 -2.9464545 -0.94708073 0.980458 2.8731387 -2.4904735 -0.7013547 4.0583067 -1.5004221 0.08972499 -0.10603267 -0.9326888 6.0810485 -5.930247 -3.141028 -3.6477633 4.5561967 -0.9761953 3.5476968 1.4781754 1.4732525 -0.042154387 1.0565609 1.3001473 -2.1154668 3.1700053 1.3887345 -7.034684 -6.1036134 -0.8036986 -0.48665202 -2.2475183 0.02330032 5.241834 -1.0259411 -2.3297453 -1.2900356 -2.7430096 -0.5390415 5.226931 1.3708566 -2.8443213 4.8151255 2.3536727 1.3990664 1.9055624 -3.9613347 -1.8783156 2.377439 -3.249442 -3.6289399 1.09724 0.8250151 0.33878565 -1.233938 4.7448907 0.09699191 5.186881 -3.1414704 1.8726026 1.0981839 -3.7914262 1.0537994 7.208879 7.4841146 -1.7418703 -2.827134 0.4241653 1.8762306 -1.3065144 0.58948946 1.7156466 0.8343573 5.2188535 -3.896645 -4.68243 0.27540633 6.313582 2.0706215 4.294666 -6.3690395 10.784337 -3.7445018 -1.7981974 -9.960467 -1.2801894 -2.5849447 5.441824 3.9107432	3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid is a deaminoneuraminic acid in which the anomeric centre has beta-configuration. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonate.
3527278	0.38553965 1.5856181 0.21731724 -2.0685213 -2.4760303 -3.5666196 0.31869063 0.9439734 -1.3505614 1.4103314 1.1892369 -3.2753558 -0.029107213 -1.0019162 -1.0529268 -1.5130326 -0.6638652 -0.97129864 -2.590426 1.1593403 -3.0258052 -3.2892914 -1.1256573 -2.6701589 -1.5487049 -0.023527741 1.6398442 3.4728076 -1.4150767 -2.7038476 -0.77435493 -2.8416858 -1.2039896 1.9435089 2.1533062 1.9144543 -0.8540568 1.653497 -0.6158905 4.156299 -1.1401277 0.24585353 0.09980263 -0.4657605 -3.0756104 0.18261798 0.75917494 0.28721124 -0.688012 1.4601717 3.479249 0.6473676 1.2008315 1.8073753 1.6002584 0.030574419 1.4285206 -0.87992084 -0.5652007 -1.1310067 0.30847135 -2.3836162 1.2827657 1.8432268 -1.9472847 1.55071 2.7444012 1.3036464 0.7098361 -0.49507284 0.94413304 2.8785424 -4.139358 -1.0351139 -1.619181 -1.6715807 -2.5776093 -0.022281602 0.5075025 2.02748 -2.1524754 -1.5969336 -1.4888289 1.6356502 1.905929 -2.198115 -0.40728515 1.1311979 1.7294658 -0.12859023 -0.9744505 0.75248635 -0.3046369 1.6932073 -1.4291356 2.0360916 0.88315916 -0.0021686703 -1.9230914 -0.4239181 1.3786725 -0.99154496 -1.2456679 -1.3817729 -1.2072313 -1.1891928 -2.0216222 -0.65338683 -0.38786256 2.1538522 -0.91013455 -1.7565418 -3.113186 0.41548005 0.6984559 0.21509212 1.690343 1.5278779 0.70883095 1.6986555 0.98236316 -0.3440921 -0.8607713 -0.31090876 -0.7087119 -2.1679664 3.5438168 3.7181635 0.021492273 0.4187551 3.7361841 -0.7138457 -3.4728322 1.6228365 0.9780721 -0.15455031 -0.09065252 0.57923985 5.0556793 0.4268885 -1.0056293 -0.7616936 -1.9441912 2.4246728 3.2103162 -4.4578176 -0.2988923 1.6374699 0.047144175 0.06563369 -0.66541606 -0.68898803 -3.3289816 0.13657217 0.91373956 -0.39759466 2.1950667 1.2635504 2.1491272 -0.73248386 -3.2860234 1.2386949 -0.31037304 -2.8533552 -0.027923586 -2.8530478 3.0539398 1.8399829 -2.2218957 0.2606699 -0.67441785 2.7365968 0.9731405 1.1693861 -0.31114492 -1.1953113 2.280083 3.5501232 -1.6406909 -4.413873 2.3407242 -0.3833189 -1.7958366 0.7081825 0.7708941 -0.09801988 -2.94798 2.1584892 0.90977895 2.456207 2.7393599 3.654654 1.1672602 -1.0093086 -1.3833348 -0.12785238 2.013346 1.429593 0.6332334 -0.45660698 -2.6601298 -0.55659896 0.6854052 2.9913518 -0.9028174 -0.7044268 2.3934412 0.42384943 2.2932954 1.7938509 0.69800985 -1.0255135 -0.23134245 -0.09288141 1.2724878 -0.3962043 -2.1631107 -1.0375612 1.4364396 0.43591538 0.0024372637 1.5709589 -2.0400267 1.2435846 -4.1694193 0.6325014 0.048103258 1.5130856 -2.4815938 1.2689068 1.3129592 2.2197394 -2.4185905 -1.5601948 2.1416943 -0.34797966 1.6337934 -1.3280475 -0.74812657 -0.7284624 0.1399082 1.4479575 0.40792444 -0.5855307 1.4825275 -1.4897373 -0.506433 1.0459297 -1.8045723 -0.5858737 2.6169982 1.2943522 -1.1043968 1.077545 -1.0464369 -0.09927198 1.7254938 -0.54800224 0.5539 -0.075711414 0.97968197 -2.402615 -0.50756264 -0.65625614 -0.076813675 1.8116908 0.4601738 0.35539058 1.4691896 -1.3144906 -0.3777974 -0.3560179 1.1922784 2.557595 2.03344 -0.644836 1.1683698 -0.29621828 -1.2465113 -1.0781009 -2.5217426 1.1840978 -0.53369296 -0.04511811 1.7617887 0.010082539 0.24896684 0.4011446 0.55767363 -0.08689487 4.513058 0.68769497 1.6005754 -2.8513665 -0.88725764 -3.260314 -0.7616159 -0.025866285 1.5569677 1.267929	4-methyl-2-oxopentanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a valerate. It is a conjugate base of a 4-methyl-2-oxopentanoic acid.
10903	0.30645606 0.51153195 0.0728004 -0.54987425 -0.21664695 0.13789776 -1.1017556 -0.8304633 -0.6369552 0.5621182 2.1747618 -1.4447331 0.5314498 1.7534842 -0.1195596 -0.56918997 0.6329963 -0.5011899 -1.7188845 1.2454873 -0.22403038 -0.07458347 0.113052815 -0.5540523 -1.1994814 -0.655932 -0.7448336 1.2828413 -0.4699491 -0.9484986 0.7045554 -0.24681318 -0.76457036 1.5811324 1.0174401 0.5886358 -0.5569146 1.324424 0.15914854 -0.3114801 -0.20637381 0.69007725 -0.47817278 -1.2958133 -0.011687368 -1.017605 0.2787348 -0.7899922 0.72520196 0.8983903 0.8911818 -0.5083967 0.30320722 0.8652448 0.1623725 0.048035987 0.45237905 -0.81474954 -1.0255114 -0.79423285 -0.35647404 -1.2680819 -0.00514701 2.4817731 0.7754303 -0.2614723 0.15201543 -0.6074399 0.52589774 0.5388764 -0.8591405 -0.51018995 -0.71332455 0.40381253 0.041690674 0.13023566 -0.6550242 1.6057253 0.04908991 0.77550375 -0.58758557 0.0005283654 -0.36986694 0.7633136 0.15486321 -0.2483646 -0.2016828 -0.12536623 2.5192714 -0.6727488 -0.7928178 0.98157823 0.6478865 0.20063923 0.31466454 0.9607501 0.6107996 0.5058977 1.5647969 0.13380018 0.20525834 -0.60757387 -0.27933198 -0.025394604 -1.0071592 0.93981314 0.9264803 -1.517179 -0.7248449 1.6633402 -0.4377933 -0.65138245 -1.6598685 -0.33481264 0.20838602 0.30675727 0.05976502 0.7523127 0.40505722 -0.29302922 0.9943235 0.22700022 -0.35147923 0.11261476 0.829526 -1.9982493 1.337278 0.11368379 0.4632711 1.2669625 1.3491504 -0.30649188 -1.4196955 1.95952 0.8410965 0.81515306 0.55688286 1.2665652 1.6149547 1.0934948 -1.0748686 0.5775589 -1.6097437 -0.7824181 1.1809744 -2.0168693 -0.7352564 1.11874 -0.5474259 1.0296597 -0.28864247 0.3642385 -1.1631793 0.79596806 -0.3167909 0.4478886 0.5237342 1.1234822 2.1334662 -0.889951 -1.907849 -0.21486725 -1.2240182 -0.5738099 1.0344507 -0.34389424 1.9276099 1.7495686 -1.8057255 0.8052848 1.8170404 1.6957574 0.17696135 0.76163113 -0.36236966 -0.60327244 1.6553938 1.3404502 -0.793048 -1.1148878 0.08743193 0.7193597 -0.3491552 0.049440794 0.9272244 -0.23153727 -0.7341097 0.7789883 -0.06247177 0.37500682 -0.37480238 0.72170556 0.2272301 -0.4086195 0.83347374 -0.4115318 0.25162858 -0.25567597 0.47656268 0.4847119 -0.32635576 0.41369736 0.026967116 0.9489401 -0.24217871 0.10716986 -0.13620931 0.6863775 -0.10840037 1.0316889 -0.9730617 -0.51318085 0.44399393 -0.7187295 0.2571057 0.5051862 -0.61107177 0.13621792 0.60060453 0.1963795 0.072193235 -0.026086336 -0.62479514 0.6983082 -1.8263464 0.100103945 0.010055363 0.2338102 -0.11242536 -0.45922208 0.92649245 0.8293305 -0.32118887 -1.4109144 0.25925833 0.8036411 0.70596284 -0.20280829 -0.5525808 -0.1486769 -0.029618196 0.78740585 1.0278559 0.21345113 -0.15419857 -0.35915902 0.96586096 -0.24709082 -0.27198428 0.019102052 -0.23052171 -0.16751182 0.5832334 -0.96608865 0.14778298 -0.4109488 -0.22030118 -0.45350894 -0.08279106 -0.3771307 -0.042659983 0.22502753 -1.4650607 -0.26195252 0.93968034 -0.12446989 -0.2822026 -0.24272956 0.62838125 0.28972936 0.31193972 -1.2753644 0.82663125 0.016703904 1.2098954 -0.25937283 0.07052629 -0.27243105 1.1274698 -0.26886225 -0.94438076 -0.40004885 -1.4804829 1.2109036 1.2824781 0.42356756 1.290728 -0.556229 0.15746178 0.07542154 1.0484147 0.4600127 1.7771218 -0.9474822 0.663063 -1.2974799 -0.74328667 0.41552395 -0.3730657 1.6320956	Methoxyethane is an ether that is the methyl ether derivative of ethanol. It has a role as a Lewis base. It derives from an ethanol.
644110	-1.2228141 4.9306684 0.87703454 -2.6418214 -2.8941972 -6.307939 -1.8369012 1.1465235 -0.87129647 0.5546117 3.011012 -4.8137426 -1.5801923 1.3454479 -0.39757007 0.44155872 -0.58548707 -1.1750249 -7.6466146 3.241066 -4.1844664 -4.507909 -1.3733356 -3.7743518 -2.0595055 1.6646813 1.4034932 2.0122035 -1.3542705 -4.3245845 0.63226676 -2.8874812 -0.7532154 3.191763 3.228784 3.5886278 -1.5827721 3.2413127 -1.7833035 2.9160538 -2.9827635 -0.11468096 -1.2215352 -1.2684501 -2.5075948 1.2931879 0.013435762 2.6130638 -1.955974 4.515504 3.2343397 1.3304386 0.9548024 1.5197154 2.7407644 0.6017487 1.6181777 2.7659411 -0.7243961 -1.7204711 -0.15288334 -4.0852547 3.409523 3.9527566 -1.8808738 0.38780782 3.206308 0.66602457 -1.4904637 0.80954003 1.4097083 3.7623281 -2.299854 0.22190899 -2.4664102 -0.84743875 -2.6525161 1.2542471 0.5409198 2.3419368 -2.9615545 -2.8156912 0.087996975 1.8489063 1.9098914 -3.6918871 1.6619442 2.989832 4.709061 0.45623833 -0.3116204 -2.8434796 -0.38004294 1.70567 1.453602 3.3488417 0.15958844 0.74779975 -2.6227427 0.23566628 2.8480039 -0.023871444 -3.2696748 -3.5510178 0.60985184 -2.5040872 -3.5602908 4.1756783 -0.40779564 0.26612282 -1.153582 -3.0774593 -2.1246886 -0.90019274 2.0256076 -1.6206727 -2.0602577 2.5566134 1.8926876 2.7558794 1.1549911 2.0802083 -4.45881 -0.6069602 0.6259744 -1.4147861 3.4626498 5.447471 -2.5578156 0.49783826 2.1181145 2.5166879 -3.4940665 2.0354257 4.8949566 -0.90769297 -1.2580945 -0.44740427 7.35271 -0.10624513 -2.507106 -0.30289304 0.25239426 2.9341738 5.902478 -5.6896467 -1.2662187 2.369949 -0.8769753 1.0865122 0.7956615 -0.13068773 -5.359021 1.3967819 1.5936408 1.5240513 4.262009 2.9973109 4.0371943 -1.1697415 -3.420313 0.13472882 -0.84345144 -2.3337624 0.9265468 -0.43591556 6.5784187 -0.20686552 -1.004941 2.0679927 -0.08988987 3.8822284 2.082097 -1.4821028 -2.364141 0.9372287 6.7375093 5.5577197 -2.902371 -4.7726808 -1.0378147 -1.8903437 -5.1120896 2.084658 2.0392013 0.3066866 -0.023824178 -0.29978943 2.8764622 1.8496128 2.7349906 3.6067631 1.2907861 -1.369616 0.87904906 1.820402 2.0916033 1.3746536 -0.2525809 -1.4898074 -0.7166828 1.7240596 2.0505583 1.7407023 2.2724445 -0.786785 -0.5227614 0.0498207 2.056812 1.0453092 3.5343363 -0.5770482 -0.42303684 1.110834 0.21244146 1.9542484 -2.797826 0.099146076 3.7599044 -1.8925288 -1.176891 1.0107784 -0.17456034 3.1970003 -4.41641 -0.5940515 -2.2751198 2.8977244 -2.6966038 2.842691 0.94974554 2.1318207 -1.5818125 0.29496652 1.9223812 -2.740534 1.2106656 0.2593096 -3.4717185 -2.091168 -0.55397046 -0.44664168 0.8450685 -0.6631465 4.569118 0.0069696754 -2.1948524 -1.0897619 -1.5271323 1.4104337 3.7067497 1.8924307 -0.79482937 3.18428 0.07004517 -1.5131282 1.84242 -2.0022686 -0.6535223 2.1781096 1.051199 -2.852239 0.018160053 -0.6909924 -0.21962631 0.9269962 2.8260415 -0.13758159 3.3682835 -3.3721642 1.6342078 -0.28190282 -2.5959728 0.5345032 5.2681127 4.539951 -1.2625244 -2.932722 -0.0068237484 0.14140683 -1.2524846 0.667912 1.0795074 1.1125214 5.468199 -1.2075645 -1.4036238 0.93309265 3.7935526 1.6615916 3.1169941 -1.8524671 5.0037107 -4.965308 -1.3141136 -4.844923 -2.3024194 -0.022798967 3.4505777 2.0378654	L-lyxonic acid is a lyxonic acid that has L-configuration. It has a role as a human urinary metabolite and a rat metabolite. It is a conjugate acid of a L-lyxonate. It is an enantiomer of a D-lyxonic acid.
41867	0.74701226 10.261415 -2.937684 -4.360544 -5.467844 -13.572895 -4.0036645 -0.70770353 3.8782728 4.2861285 9.875889 -9.438277 -4.430725 14.88846 5.670665 0.9570364 12.905085 0.6257304 -22.775793 10.1002 -2.9060307 -13.984253 -3.632012 -4.5465765 -3.6408646 -0.6597132 -0.62634444 15.44162 -1.1768137 -5.6674128 1.6452783 -2.6124165 3.2688832 9.971112 10.622109 3.6313787 -4.3678994 8.341453 -1.3176094 -2.9316995 -5.7086945 4.488001 1.6002772 -9.644389 1.432536 -2.9081216 6.1174474 -3.3304887 0.34433204 12.120657 9.5446 -4.4975753 6.3434377 4.7121964 3.2500257 6.3253636 -8.827743 0.7659972 -7.008033 -3.3667412 -0.9916245 -3.8043272 -4.3514366 10.652163 -5.449117 -2.849619 4.308816 8.330229 -2.8716197 4.712944 2.1980295 1.3027253 -7.5809317 1.2688305 -0.47317767 -6.921775 -12.985784 17.110502 11.217341 13.358505 -7.4263387 -7.638121 -2.6227324 5.153455 2.210046 -5.5510564 2.3215718 -6.2748423 15.639526 -6.066045 -0.6312107 -2.6809063 -4.2962856 2.3395345 -2.6487746 6.149206 3.8922033 1.5942918 -3.4751344 -2.140532 6.3800454 -12.501356 -15.851651 -3.3594778 11.106708 2.4132805 -3.0559363 -6.156789 -1.4302342 3.6743174 -8.014802 -1.022271 0.62144417 -1.1985557 16.375946 -7.573234 0.6754101 -0.88086516 6.426563 9.531348 6.585552 2.4824767 -12.043951 -2.4169543 11.745377 -14.357216 14.116823 6.478595 -9.347575 6.7621403 4.648928 2.196995 -18.321434 7.865435 21.14333 7.5810647 3.7572498 -2.2657826 10.6520405 15.761514 -7.466182 -3.1841614 -5.276614 4.8079877 14.171943 -7.922018 -9.3657 9.088953 -11.621658 3.0418353 10.161683 0.31164333 -20.724707 4.321369 -2.841982 4.670945 15.451617 5.219426 2.5758843 -9.691754 -10.64332 1.3608067 -7.303016 -2.1312933 5.013026 -7.2773314 23.447582 9.375838 -9.29991 -7.490625 1.1284373 6.1497717 8.6791115 -4.9899817 -1.9684838 -1.2700574 8.768913 6.9807634 -3.397434 4.145392 -2.2824385 -1.0388448 -12.284906 -3.040502 3.1861727 -5.152759 -6.748474 3.7662916 2.2499373 0.31356743 3.8012257 5.5345554 3.008814 0.054713994 -6.897782 1.4870751 7.199609 -4.1178646 0.14343596 2.2275796 2.4059012 -8.834976 5.6077933 9.878048 6.3654428 1.3648286 -0.27701378 -1.3350494 6.1133275 6.9666224 1.1710792 7.2252064 -3.9472926 -3.4172773 2.8708115 2.7312582 1.2144104 4.4790835 1.3820943 -1.7928746 1.7863185 -7.9136395 -2.1815302 4.212951 -9.058519 -7.552019 1.1838684 -3.8507717 3.2874608 -2.267471 6.35593 8.523195 3.3334491 -1.1421776 -3.765854 2.6460383 0.30127224 -1.6516911 -4.4405904 -9.037252 -2.7307396 -8.368208 -8.151809 -0.24262707 2.1270735 -4.7019305 2.5171087 -0.87707007 -1.9171205 -2.4875293 3.8420324 6.0713015 1.667809 3.7104883 0.6955112 1.8859975 3.7309728 -11.937689 3.077806 -2.1793246 -5.709368 -9.263925 -6.0115623 1.2573187 -3.64706 -1.1553019 5.369704 3.2008615 4.978479 1.5718092 4.447672 -2.1831288 0.19526915 11.179919 15.238837 2.5791023 3.7689137 1.0667905 2.9030726 -1.5280232 -14.236861 -10.345556 -7.130235 7.6808696 8.193623 -11.827761 -0.70782113 -1.6257908 13.237283 2.3763785 1.2540569 -4.6937304 17.284554 -2.302616 1.5559989 -13.35668 4.2553144 -3.357139 5.8779473 10.660226	4'-epidoxorubicin is an anthracycline that is the 4'-epi-isomer of doxorubicin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antineoplastic agent and an antimicrobial agent. It is an anthracycline, a deoxy hexoside, an anthracycline antibiotic, an aminoglycoside, a monosaccharide derivative, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin. It is a conjugate acid of a 4'-epidoxorubicinium.
164735	1.7369212 12.723038 1.0412807 -1.8200449 -1.5569682 -12.797034 -1.4311475 4.937326 0.60759425 3.4732704 7.746335 -7.71573 -1.9868146 4.3097057 -0.09554899 -0.087778226 1.017785 -0.39086908 -15.1618 7.9403515 -8.83064 -9.460487 -6.7904024 -4.965373 -7.650988 3.653759 1.2571002 6.2713356 -3.707295 -6.88554 -0.78261423 -1.6017616 -0.18709712 5.357067 7.881818 5.9295645 -0.23870829 6.6987543 -4.348301 1.8442426 -6.2958913 1.6074373 -3.5078077 -4.427256 -7.1280575 2.6505828 2.9170597 0.9693301 -2.8548617 3.245119 8.36151 1.0243056 3.1588376 3.7045517 7.7564015 -1.1143874 1.092504 2.2325418 -4.821645 -5.186848 0.7671109 -7.5436883 7.420122 9.888266 -1.8111551 0.95372987 3.073348 -0.0919593 1.4008443 2.406579 1.6457014 7.2444835 -7.9660606 3.3556132 -1.5191668 0.7967298 -7.1451564 3.5469275 1.066652 4.728158 -2.61141 -5.0128503 -0.7183565 1.2548738 -0.58806545 -4.738611 7.821835 4.488789 9.325541 -1.274183 -2.287327 -3.8220189 2.53037 0.7777177 -0.43991163 5.238434 6.336434 -1.3166206 0.8971859 1.1531494 7.6507215 3.5727668 -7.32907 -5.737254 -1.3315665 -5.7346663 -2.9263825 3.5325785 2.1249807 4.805796 -4.2765408 -6.024795 -4.4587665 0.42551187 5.682042 -1.608655 -3.6556888 0.87844104 3.6503415 4.1177464 5.08474 2.9998355 -13.681953 0.9662325 2.4854555 -5.0053205 8.984522 10.322134 -2.8651094 5.1316147 5.447496 4.3934336 -7.623836 6.3573394 11.563934 -2.542456 3.813844 -0.2745595 12.416497 2.4439797 -1.814143 -0.7331901 -1.5480646 5.2936587 10.960641 -11.191549 -1.4819417 8.456382 -4.695016 2.8234448 5.449729 1.161416 -11.24431 0.38861448 0.93776757 4.880079 8.987884 8.921816 9.250629 -3.4862087 -6.446613 1.3719306 -7.26632 -3.5256422 2.3709812 -2.1970568 12.845048 -0.23624347 -4.6057754 1.6049086 2.610592 8.541995 5.417207 -3.4813168 -4.3352575 -0.5581029 13.186224 7.393288 -0.09129606 -5.5975447 -2.73386 -0.99286515 -6.8288784 1.2356101 5.3236365 1.0701702 2.945606 -1.6068815 3.4104404 1.3214021 4.0104117 8.145184 3.8621535 -3.9337873 0.68018943 4.5464892 4.628805 1.098489 -5.0661597 -2.9101734 -5.551757 0.024316013 7.104307 3.6850402 6.2639976 1.8879104 -1.522744 1.9447985 4.83864 5.016771 5.614458 -1.5310618 -1.3239856 1.1646663 -1.067259 3.4588149 -3.9660501 3.884433 9.593811 -1.815141 -5.0535984 -0.5485267 -0.2559837 5.0079136 -6.6254354 -3.626601 -4.0200396 3.3775074 -4.4162045 2.84734 1.2895725 5.0450673 -3.4864957 1.4587504 1.0612292 -4.9084578 4.7027745 -2.5309498 -4.884728 -4.0959125 0.00038328813 0.9396257 1.3608756 -2.2674046 9.316094 -0.22602586 -4.794096 -2.2867358 1.2696629 1.3660461 4.8003902 1.9200263 0.05273912 3.5753503 -0.176379 0.37714303 0.49410528 -6.3495145 -1.724053 3.7780943 1.6645786 -4.013257 -0.16786319 -1.7142966 3.4496236 -0.62377214 4.6459293 -1.98522 3.5531776 -7.048536 1.9991912 1.571508 -0.83316827 -5.854218 10.7535925 10.129642 -2.9961526 -10.085208 0.6001914 1.6657785 3.0325098 -2.5843484 -3.2008336 1.2572815 7.702599 -4.9967427 -0.16608152 0.053443667 5.3439274 0.73764485 4.3179235 -4.3248577 6.9127254 -7.8958244 -0.72651464 -5.931911 -5.6860356 3.786148 6.172966 5.504349	Sedoheptulose 1,7-bisphosphate is a sedoheptulose derivative and a ketoheptose phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a sedoheptulose. It is a conjugate acid of a sedoheptulose 1,7-bisphosphate(4-).
91862688	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442669 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.91398644 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9038001 -4.4111433 1.8847693 -0.84871715 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.433279 2.3817835 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.99568 -2.291647 7.808334 -0.59156543 11.877016 1.086219 -3.6905894 7.6389885 -2.764855 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365626 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354687 0.0433582 8.8116045 3.7954543 -0.40315825 2.1368504 1.066171 2.481565 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.016809 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816296 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145292 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997383 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.460676 1.2909334 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089668 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520623 -1.2114961 4.9758477 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.29790717 -2.496877 0.65587986 0.1960043 6.1438656 2.0800617 -1.5055802 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560913 3.137231 -5.600255 -1.9175832 -2.312533 0.459315 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423375 0.26587903 8.599747 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511873 -1.9634633 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155045 -5.870985 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.3125715 4.022767 -6.888741 -3.7220259 1.6996778 -0.09850147 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545534 11.1045265 -0.7753946 -5.0417576 5.099874 4.8821707 0.50235957 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.225335 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Beta-L-Fucp-(1->3)-alpha-D-Glcp is a glucosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose.
5283316	1.84625 2.5274644 0.48405638 -1.5587153 -0.7497697 -1.4482738 -2.401085 1.2600332 -3.72791 2.8984044 4.599363 -2.5413828 2.1819255 1.167064 0.42479596 -2.0561872 2.5189033 1.9039928 -4.4611645 0.45990527 -0.74554133 -1.3708156 0.10774431 -2.8088026 -2.1344364 0.70562094 1.2758425 4.2338023 -1.773506 -2.704693 -0.22914502 -1.3500755 -1.1961433 1.9894632 4.7905264 3.1015036 0.103474736 2.039853 0.4697599 1.6384482 0.6647383 -2.5456629 -0.17003639 -0.7705017 -2.0066864 2.0046012 0.36717367 -0.029455155 -0.43610805 0.41332924 2.4461145 1.6963007 1.7888159 1.5852845 -0.31329185 -1.252729 -1.2666509 -0.4572559 0.53091323 -1.2858951 0.33632013 -1.9861852 -0.5377232 3.6425128 1.0108134 1.1463417 0.74025035 -0.08918542 2.2025933 -3.1887846 1.719897 -0.8608707 -1.9864993 0.4969067 -0.57025075 0.5789343 -1.4996028 2.9219713 1.2923235 1.4980559 -1.4489486 0.024197519 0.50890386 3.714806 0.18636231 -0.43774387 -1.1620171 -0.85947 3.4276721 -2.1698534 1.0692924 1.7549884 2.4078448 -0.44492105 -0.6289011 0.19245392 -0.021607906 -0.0030697566 0.89614636 0.90452343 1.3048506 0.13648629 -1.7483342 -0.30398422 -2.3500626 2.278764 -0.08791832 0.07792202 1.5465524 1.7703755 -2.1192195 0.3682692 -3.8286583 -1.9689178 -0.7304059 0.22551921 -1.8844888 2.8243785 2.1081626 3.0498033 4.0509033 0.032418534 1.757916 -0.13294269 2.2999706 -5.836841 3.1302087 3.2051458 -0.8439316 2.4914744 3.0669856 -1.9208846 -1.8951684 1.4525541 1.8866806 -1.285999 0.9376551 -0.23245592 3.8515074 1.9501808 -0.8816394 0.3628496 0.45995092 1.4040076 2.5614543 -4.5893793 -1.8136067 2.8588908 -2.2108827 -0.99734545 -0.802858 -0.4301441 -3.0552907 0.8104585 0.39098153 -0.5162038 -0.17377394 2.1019585 4.548289 -0.6719633 -3.6397076 2.864215 -0.050730497 -1.7635362 3.2639363 0.39838576 0.74824065 3.655481 -1.5914713 1.1816695 0.66825384 4.170387 -0.5109933 1.1950264 -1.1978116 1.1306863 3.5829613 0.8195021 -2.0931208 -2.232782 0.65269846 0.5099329 -2.0467372 -0.24220037 1.7122817 0.640006 -1.725152 -0.33701053 0.6001207 1.3302511 0.6659121 3.9177415 0.85837847 -0.59324414 1.440595 1.6336327 2.1808743 0.7490283 2.0041864 1.3348689 -0.033694983 0.4517746 0.519579 0.17623729 0.33360976 -0.81325436 0.3322476 -0.90911496 1.3597374 -0.33751446 -1.5432714 1.0866525 2.7610033 -2.8001328 1.3658307 -2.113343 0.44111425 -2.2654173 1.7266383 -1.2939804 -1.0994191 3.3699875 -2.065309 1.1616572 -3.9296026 1.8469628 -1.9874828 -0.8463533 -1.1787691 1.4109108 0.91072714 0.7250616 0.35106438 -1.3178103 0.80657995 -0.5495448 1.6433402 -1.9767654 -2.005898 -2.396831 -1.7943001 -0.6735433 0.94601655 -0.8311248 -0.1783049 2.076325 -0.4318084 0.58080405 -1.6129833 3.4640443 1.8582072 0.27872995 0.4464048 0.5764059 1.1067939 -1.9262936 2.9325976 -0.8682199 -2.1666284 -1.7886937 1.2182999 -1.8722947 -1.7517515 -1.9039031 0.2571412 1.3653917 2.6171048 -0.9217444 2.9136543 -0.07628168 -1.144734 -1.9314134 0.101829186 0.87719804 -0.91988945 3.1863003 0.058106355 1.3097341 2.599422 -1.3936392 -3.524048 1.9121294 -2.202629 0.7439468 2.5304034 2.1468954 0.7694178 -1.1532105 2.2525685 3.1035423 1.8073591 1.0335311 1.3996946 -0.1489399 0.7663928 -0.23127846 0.13872889 0.8229852 0.6918248 1.0108055	(E)-hept-2-enal is a monounsaturated fatty aldehyde that is (2E)-hept-2-ene which is carrying an oxo group at position 1. Found in the peel of Malaysian pink and white pomelo peel and in the scent gland secretion of the rice stink bug Oebalus pugnax. It has a role as a plant metabolite and a uremic toxin. It is an enal, a monounsaturated fatty aldehyde and a medium-chain fatty aldehyde.
10089048	2.154026 6.692139 -4.309934 -6.1101995 0.02502662 -3.7209213 -8.264932 5.406591 -1.9990674 3.4647272 8.17435 -8.724564 1.1264508 11.920704 4.1048117 -3.2894933 5.881228 -0.53347653 -10.015596 5.8042626 -4.9530416 -4.0195336 -2.2297544 -5.985621 -0.7918434 0.15996103 -0.49515715 9.050433 -3.151057 -6.821149 1.1402702 2.5781336 3.6991944 7.318533 1.9760363 6.6586637 1.3238893 3.3789778 0.7513384 -0.98504776 -1.4306147 4.5553117 3.5463293 -4.9274716 -0.48302996 -2.2395518 10.109786 -4.860737 0.32293653 5.550951 7.066729 -2.0380993 3.2875376 5.0893207 0.2122463 0.13776305 -2.443352 -4.4868574 -4.056752 0.30879068 -0.13425732 -2.9347897 -0.5349215 1.7645596 -3.9393427 1.5418694 -0.6225321 2.6100464 -1.723037 3.4383826 1.4937912 0.7600919 -4.268118 -2.1641078 -2.8703516 -1.5847596 -7.3643503 7.4499493 10.566754 8.305969 -0.24848634 -4.297928 3.4222443 3.1842134 -0.12771682 -1.3649751 1.8783907 -2.3507044 9.6671095 -6.01228 -4.1066756 -5.203439 -1.4850047 1.1768615 0.52979815 1.8928678 1.8277404 -0.59586596 -4.693702 1.6201469 -2.535871 -8.493522 -7.356852 -1.7317994 6.6916666 0.95107925 -1.5910226 -5.92071 0.34859854 4.34899 -5.2208757 -0.73626864 -3.1012619 -3.5641582 7.798293 -6.137577 4.060543 2.356127 2.4862845 8.188376 3.2419772 -0.7792034 -4.7092834 -3.127176 9.989113 -7.625672 9.494447 4.705185 -2.0376732 4.3384233 5.626284 2.9845018 -11.807785 3.950813 9.357749 3.1955993 -0.88638544 -3.9436924 5.673742 10.369432 -2.9098465 -2.7271597 -3.5324762 4.57111 8.764093 -8.467291 -3.763961 5.4456058 -9.15837 1.1656655 7.4958434 -3.9060247 -12.523885 2.8577163 -1.2328438 -3.19091 4.3450017 2.9715831 0.7660141 -10.258776 -2.7236912 -1.8319091 -7.7461514 -2.3845549 5.461818 -4.9231663 10.133285 5.573128 -2.5372257 -2.5478375 -0.81149364 -2.0467892 8.316703 -1.1249233 1.5497975 -3.1772354 5.533299 3.8682504 -2.4366262 3.1391149 6.592966 -0.08526954 -4.8095818 -1.2300521 3.2401862 0.8160932 -6.7220893 4.2788033 -1.290861 0.7918341 8.806866 -1.8729727 -0.47539058 -3.0946276 -5.4656563 -4.186772 0.07272452 -2.4115405 0.34348002 -0.7165305 1.7562313 -8.640847 0.49520755 4.108166 -0.7205353 4.311135 0.3369124 -3.1333547 7.4793477 3.7001915 -1.7529913 9.116516 3.6596284 4.759512 5.065065 3.815883 -0.8536438 5.059804 -2.5100873 -2.6440136 2.6140075 -9.897812 -9.353357 -3.0344079 -6.7754984 -0.28344345 10.171234 -5.577141 2.2013216 -4.6030045 0.9869404 10.34136 3.0975988 -5.4421268 -2.4503438 2.2040865 -2.4075043 2.212172 2.8325632 -1.2410179 1.2780454 -7.7155857 -6.6658473 0.48060322 -2.6457376 -4.2547445 7.4772344 2.0413578 -5.7693706 0.7295445 1.7034918 6.426677 7.298183 -1.2304695 -5.1798134 1.781246 5.5790024 -3.7321131 1.1962858 -10.183095 -0.5401381 -2.4366016 -7.204509 5.668307 -9.270595 -0.3985554 -1.982629 0.8775966 0.3882555 5.555204 0.91232634 -1.0517927 1.7826328 8.641127 11.6705065 -8.38127 3.0620465 3.8252976 0.64472455 -0.5802837 -8.77614 -7.8259854 -2.3002813 9.179748 3.2354562 -5.280079 1.7528585 -0.5136498 6.5611296 -0.38725325 1.691447 0.26344725 8.047959 -4.9393764 1.8142087 -8.562007 1.9453149 2.7036033 -1.3281614 5.746541	N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide is a member of the class of biphenyls that is biphenyl in which one of the phenyl groups is substituted at positions 2and 4 by a methyl and a 5-methyl-1,3,4-oxadiazol-2-yl groups, respectively, while the other phenyl group is substituted at positions 2 and 5 by a methyl and an N-(cyclopropyl)aminocarbohyl group, respectively. An inhibitor of p38-alpha MAP kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of biphenyls, a member of 1,3,4-oxadiazoles, a monocarboxylic acid amide, a member of cyclopropanes and a ring assembly.
93483	-2.8058355 5.9911833 -3.4182827 -4.0822954 4.5260787 -7.515228 -13.784813 2.791278 -4.9896746 2.7700632 7.21958 -8.533899 2.0331888 6.736284 3.9854527 0.72302485 1.1794761 1.6322427 -14.339595 5.7902308 -8.231621 -1.3171753 -1.985606 -9.2933 0.05283554 1.8153299 -3.154764 9.583006 -2.7155106 -7.7153025 -2.9403198 -2.141911 6.3194666 6.0963154 -0.5575329 5.8411727 3.8301198 3.478158 2.447794 -1.0368923 -5.9127703 -2.249325 4.060911 -2.8407338 -5.2317104 -3.812864 9.766215 -8.84104 -2.7771518 2.6262712 6.9995556 1.4530586 8.55277 3.9727466 1.9286946 1.2353749 -5.536507 -5.1121755 -6.9289527 -0.84152496 -0.67656904 -2.882744 1.0353912 6.325516 -2.1085987 1.5610936 -0.8917974 0.9168979 -3.1363342 5.219422 1.4320351 4.097803 -0.8393031 -0.31738985 -3.6053066 0.44444558 -1.9331198 4.6505394 9.119438 8.682042 3.5420403 -3.2726417 2.6559892 0.9218034 -2.612063 -1.3082047 2.834976 2.1550164 9.83538 -2.8289626 -2.6013172 -7.053319 0.91621614 1.9269112 0.5450286 2.3436825 -3.5668223 0.62825733 -8.340375 1.0538007 -0.9482063 -0.2848604 -6.891745 -3.096996 2.8473644 0.32609642 1.7468576 -2.2633908 0.67388594 6.5405407 -3.3983717 -6.524499 -6.643237 -5.5520864 5.2914357 -4.217312 5.6728983 3.733582 0.7765984 6.270965 3.230511 -6.6158757 -6.569174 -1.6411684 7.7690444 -4.158197 7.570756 6.930832 2.7694795 2.699886 5.723399 -1.1381758 -9.7145815 7.1235747 7.847928 3.7750146 -2.5555015 -4.9033875 4.962928 3.7742825 0.7972872 0.3168386 3.3417997 2.2638721 10.841354 -11.598593 -3.911205 6.5554533 -10.463499 1.5699071 10.034854 -5.530854 -9.319095 0.08639043 -0.5340931 -0.35637203 5.667506 1.4737025 0.7205416 -6.379184 -1.1522753 -2.0302854 -8.619462 -3.5202196 3.856585 -7.0159025 16.429298 5.6197724 -3.715814 -2.1792765 -2.468988 -3.2218118 10.056886 -3.1535301 6.7449756 -5.756438 5.914275 -4.880092 -6.851222 -0.5277605 9.056208 0.54104286 -3.6698008 -4.25155 9.35239 2.3333871 -9.891468 3.0782127 -3.33155 -0.9293955 15.639912 -0.98261327 -2.3610265 -4.090982 -6.3755317 -2.349225 -0.04349327 -4.18817 -0.5463861 -4.194003 3.5469027 -13.260039 3.5671308 1.2238331 0.84324574 2.2002833 0.26667395 -3.8292892 9.149907 1.6163117 -4.0878134 9.96053 7.025275 4.718401 6.546952 4.411685 -4.3958545 2.9703848 -2.4087949 -2.223864 5.6831374 -14.473102 -8.466279 -3.5854883 -8.743639 1.812213 6.5507674 -9.167643 3.268435 -4.9375186 4.067704 10.183133 2.7686882 -2.2266676 -2.2418237 3.2495341 1.2423142 1.870614 -0.2728233 2.9175615 2.2895837 -8.110184 -2.8880265 3.3982956 -2.8277059 -2.8692741 8.0346155 -0.5579455 -7.416961 1.0122252 3.8017309 7.585614 6.8116584 -3.7035687 -7.108361 -0.88301367 5.0894585 -4.6182714 -0.5347364 -8.669984 -0.09944171 -0.8745674 -5.7156363 4.283654 -8.014968 -3.2949104 -2.3735642 1.8506656 2.0322292 5.681924 0.8118133 -2.9400215 2.9930422 11.18432 15.023163 -9.372608 3.1410944 6.472491 -4.029752 -0.6925365 -7.940486 -9.056915 -4.609859 6.994827 3.110891 -0.42363128 6.130075 -3.7026572 2.5794482 -2.4420307 4.7052584 4.6458364 4.6844664 -5.9437623 5.5620966 -2.1132028 2.9473283 6.294335 1.767264 1.6388152	Imibenconazole is a member of the class of imidothioates that is the S-4-chlorobenzyl thioester of N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanimidothioic acid. Used to control a range of fungal diseases affecting fruit, vegetables, turf and ornamentals. It has a low mammalian toxicity and shows a moderate level of toxicity to fish, daphnia and earthworms but is relatively non-toxic to honey bees, birds and algae. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a member of triazoles, a member of monochlorobenzenes, an imidothioate, a conazole fungicide and a triazole fungicide.
25058097	-2.3151488 9.997523 -1.9407314 -8.031732 0.8444991 -24.335802 -6.3215528 7.2987733 4.8680377 3.9890978 14.804806 -13.669701 2.0740457 17.565928 16.141636 1.2685993 13.875832 0.24964857 -30.967756 12.381747 -7.8861523 -17.944494 0.2974255 -14.175854 0.6490493 -2.8287015 1.2914594 19.904158 -6.052617 -7.196558 -0.9068845 -4.908434 8.215285 11.635851 6.0409584 5.7754345 0.5802973 9.528903 3.4230492 -2.0381377 -8.774017 6.8002377 -2.3799295 -14.77755 2.5791414 -5.38348 12.982813 -3.2490628 3.0192943 23.032421 15.3551655 -0.5258705 8.575929 8.177171 4.4826436 4.1765223 -17.489979 -3.9534624 -6.657922 -1.4347243 -3.402069 -9.194004 -3.277493 5.4091296 -4.342547 -2.4601593 5.5252457 2.6533062 -1.2312642 9.077019 7.3120184 -0.0139485 -5.413078 7.032704 -6.425149 -12.029132 -22.46616 20.270346 14.109023 15.993826 -1.3956026 -12.538597 -3.4813795 -0.26822832 2.2119715 -5.772273 -0.34738204 -2.1551535 21.623108 -6.7792253 -2.863739 -11.372822 -1.925983 5.52889 3.9641364 0.060509056 8.710201 -0.052151605 -12.054253 -3.2694638 4.5066986 -13.807739 -20.273352 -5.2708297 11.939412 2.5030875 -3.6848397 -12.044605 3.511808 -1.9047782 -8.303582 -3.0521383 -3.3446128 1.2526054 18.783348 -9.358175 1.7697505 -1.2846124 7.085116 14.351192 9.238371 -0.44680288 -14.628928 -8.596029 17.298033 -18.638723 15.744526 12.642373 -10.31896 6.95551 4.024517 3.3955212 -20.42223 4.9778714 24.604164 15.187759 -4.499904 -9.239042 13.4588375 18.39835 -9.371634 -3.9117117 -3.751028 7.91668 26.234394 -18.21943 -5.9574246 6.875365 -16.273678 4.4483933 20.208336 -3.171381 -29.127272 6.3815894 -6.2455716 10.987087 19.705774 6.8000445 7.0183125 -14.327226 -13.580186 0.62445843 -4.323459 -6.04168 15.286783 -9.145748 34.256454 12.298317 -12.4606285 -10.347505 2.801688 7.7956066 14.644492 -2.424879 2.0260637 -1.8002268 12.087393 8.146 -9.795037 5.178755 5.755515 -4.6972957 -23.698418 -5.669575 8.096274 -6.170813 -11.355323 3.0618336 -1.6344117 5.598107 13.3748665 1.6484672 4.022185 3.743843 -14.074754 0.93676656 12.104643 -3.725253 -2.5593536 -2.9259531 -0.7397015 -18.248718 8.164572 12.342071 -0.7491086 -2.4903722 0.4306642 -0.50236666 10.217162 9.640688 -2.5065713 8.590438 -3.0092187 -5.5379405 4.6988006 3.7747576 -5.5836973 5.236255 5.408277 -8.762046 5.0148964 -11.234907 -11.907238 2.7950962 -14.131932 -5.705314 5.883844 -0.50884354 4.9702744 -7.1683526 10.905767 17.118006 3.1066203 -3.7321937 -9.263983 3.906949 0.9077571 1.0107249 -5.207446 -8.486425 0.63914865 -7.254428 -6.9849997 0.7482733 5.6384525 -4.944992 4.472581 -3.1461062 -3.7656908 4.687971 5.431348 14.393976 1.2192322 2.399919 -6.3469095 2.5265212 1.0712591 -17.22887 1.192162 -5.799696 -2.6596544 -12.113728 -8.508157 2.5756528 -12.520436 -2.4455488 0.4061565 5.390461 5.6861873 6.420052 7.457974 -4.904876 1.5271932 21.929592 20.463108 -2.07573 6.1145525 5.1310124 5.8343177 1.8800297 -15.900898 -14.247702 -8.719537 10.001446 14.503682 -14.238753 6.611568 -5.3947496 14.533813 2.3467867 4.859606 0.49475133 18.805695 -2.027897 4.9277577 -14.430015 6.3947673 -9.496409 9.272762 8.560978	Hyemaloside A is a beta-D-glucoside compound having galloyl groups at positions 2, 3 and 6 and a 4-hydroxyphenyl substituent at the 1-position. Isolated from Eugenia hyemalis, it exhibits inhibitory activity against HIV-1. It has a role as a metabolite and an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It is a gallate ester and a beta-D-glucoside. It derives from a hydroquinone O-beta-D-glucopyranoside.
161937	2.6635766 2.8573523 -1.2652304 -2.3485947 -3.5962439 -4.106133 -3.853137 -0.17614366 2.4585564 7.110702 1.5245264 -1.8185034 -1.3449433 8.406707 2.7795703 2.2526405 7.472172 -3.252155 -6.7788415 4.427861 -3.1045518 -9.450633 -7.25807 -1.7311257 -5.0522194 0.9913731 1.4749237 8.281756 0.7368931 -3.4068625 0.6734899 0.55201715 -1.2886957 3.0392878 7.7115993 -0.33762795 -1.5565188 4.333104 -3.723353 -0.4071473 -4.0030494 3.0438244 8.202109 0.30284435 0.37425417 -2.1471875 0.601269 -0.766063 -1.1875588 5.3692718 4.6361933 -5.0311093 5.2623653 -0.8662733 4.0651646 3.7058492 -0.8062307 5.5495987 -0.8225124 0.3056936 4.2475076 -2.330233 -2.4014683 8.334846 -3.0599906 -1.1675745 0.8125666 2.0713077 1.0854297 -3.2560863 -1.0468605 3.3009777 -6.070261 -0.099367365 2.435952 -3.4399047 -4.951063 5.3895435 2.9802222 2.5791214 -4.503504 -1.2843032 0.5664307 4.270186 2.4873528 -3.520557 3.4671388 -3.683235 6.804848 -1.9007459 0.46831977 1.0318633 -0.7159644 2.777514 -1.7026049 2.0074964 1.1878568 0.57911915 -2.3609698 -3.337933 2.7999015 -5.621046 -5.71668 -0.86067045 4.250463 2.658237 -5.3459663 -4.289697 -1.2173612 4.5528893 -5.268262 1.2815478 1.4920342 0.19055319 4.647882 -5.9092126 0.023871146 0.80454844 5.059062 4.370463 2.5459154 1.6816047 -1.8865284 -1.7411631 4.79547 -8.587896 5.670628 2.1575806 -4.5147624 4.7943726 1.9281948 1.9068233 -8.958984 4.01031 8.574122 2.5428288 1.842106 0.65179205 7.2852445 6.8473277 -4.3437705 -0.14371467 -0.27296084 3.3897767 3.818974 -5.752719 -3.5762053 3.8421302 -6.077944 1.6959484 -1.6269368 -0.19044387 -5.8260045 2.176584 3.4333854 -1.7958318 5.4773726 4.6992636 5.413239 -3.4943914 -5.665943 1.5684414 -3.366876 -2.1609797 -5.4516573 -0.3285954 5.656881 3.1774962 -5.848805 -1.6577882 1.411207 3.8334973 1.2532856 1.2092811 -1.0620438 -1.726231 2.009941 5.924496 -0.0315329 2.1001735 -1.3274283 2.5122824 -4.3596983 -0.7158696 3.1670852 -2.2508278 -4.6927195 -0.5321338 0.92644936 0.2837748 5.0135074 4.037049 2.516673 -2.070023 1.5953461 1.4438164 3.9193733 -0.16161641 1.6173673 2.9311156 2.142898 -0.9568957 4.0575585 5.328617 0.9522971 1.6979256 1.9478593 -0.9696691 1.9647926 4.509134 1.6945325 1.041865 -4.453546 -2.9667509 0.83316857 2.4615166 0.36031798 -1.7552776 0.17913854 -1.1794847 1.8130065 -0.8705876 -1.7930754 2.245568 -2.5006022 -4.5064797 -2.7497115 2.60195 1.3361732 2.2603352 0.5081322 0.6201962 3.8594773 -3.165378 1.2796067 2.097017 2.5459697 -0.27362445 -2.0019736 -6.3597517 -2.4707127 0.5900117 -1.9845841 0.53763866 -1.62315 -0.39056566 -0.36510494 2.049084 -1.1978506 -4.146293 1.4760122 1.8845639 -2.6067247 1.5382375 2.0037708 3.9121535 3.7701418 -4.9865284 0.9140449 1.6448828 -6.22109 -0.06474851 -3.7109106 -1.8181636 -4.7760835 -1.4158709 2.8258257 -0.47272974 3.4461877 -0.7110431 -1.2382908 0.044843696 -1.5451931 3.9831092 3.6295142 -2.030949 -0.8195249 -0.18970634 -0.25645322 -2.1836286 -6.7432375 -1.5069168 -0.567188 0.9891824 -0.07879943 -6.740849 -5.633611 -1.1344715 5.609775 2.3587697 1.7269728 -2.8165238 9.22031 2.56464 -3.2622585 -8.917802 2.0007389 -1.8097458 1.0513307 4.1289783	Capsidiol is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene bearing additional 1beta- and 3alpha-hydroxy substituents. It has a role as a metabolite. It derives from a (+)-5-epi-aristolochene.
45266778	-0.21103 5.9060545 0.93465513 -10.169494 2.1416497 -9.546391 -2.6020596 8.251725 -2.7688613 3.6258142 6.9425464 -7.42135 2.5185866 -2.2260747 2.7392511 -5.7497354 2.167509 0.27821112 -10.768074 7.1878 -9.446219 -12.718183 -4.205521 -12.079321 -0.78500825 5.1616216 6.2758565 5.4921722 -5.069723 -8.694701 -2.7142835 -6.0081778 3.221459 6.684632 0.6532844 8.652622 0.61105126 10.5315895 1.3686512 9.932801 -6.732433 -3.961881 -0.93509376 -2.818678 -4.9509406 2.083958 5.1440396 -1.9436351 -4.557487 7.0597043 8.808967 2.6868002 5.2418337 8.596123 4.351345 -0.86553806 2.8303392 -0.17361653 -2.692125 -2.9588604 1.1527121 -2.762399 3.8669088 1.2673507 -1.3577749 2.652734 4.980131 2.1899843 0.08668875 3.9687557 3.363612 0.18843822 -5.5996556 2.236149 -5.1365967 -5.2986994 -4.228379 1.426295 7.2301645 4.3436027 -5.7888365 -9.766252 -4.6986036 2.8605661 6.013638 -3.981234 -2.4107056 4.1419687 6.85209 -0.3345475 -1.2825948 1.3424883 -0.35629028 6.3845997 0.39723933 1.8321954 4.9088087 -3.1217034 -4.491354 1.7331064 3.1949084 0.11682996 -7.404185 -3.588678 -1.5489933 -2.1227221 -2.2658496 -4.0705953 2.4540412 4.59363 -9.116082 -1.3127503 -5.47679 1.6423794 3.2242503 -3.4449646 -0.3400001 2.0216353 -0.6798599 8.641715 6.798219 -2.308174 -6.487179 -4.8889146 6.2963414 -6.964889 8.251955 7.948569 -2.4864166 5.1920533 6.873892 -1.6920704 -7.554787 6.593298 7.7909355 1.8247536 -1.2101789 -5.502478 15.594 3.5533147 -0.19066161 -2.8097148 -0.18763076 8.3462925 11.211352 -12.324875 -1.3359014 7.99174 -6.850571 1.3069073 6.789711 -3.1726005 -7.8340654 0.5413135 -2.74555 1.124764 11.917188 4.969479 4.8514204 -3.968371 -11.245801 0.4588207 -6.3691874 -4.8231483 6.761521 -8.4331 11.71965 6.0167813 -8.618575 -2.3605034 -0.04724147 3.3416996 7.087342 -2.1758187 2.7175398 -2.145227 12.71234 7.460675 -9.901225 -4.7288446 7.968189 -2.1729052 -7.8502216 2.361447 5.926901 3.2060714 -5.787314 4.767832 0.45116445 3.921852 8.352264 6.171269 -0.048403263 -2.3710444 -9.040233 -0.7895537 3.9236605 2.869989 0.6186862 -3.5350685 -7.466117 -7.9802456 4.832588 6.467928 -4.9303684 -4.1090374 2.9226398 2.6956048 3.7722132 6.5550823 -1.3189609 5.448 1.8421808 0.29643494 5.727085 -0.52991295 -9.476083 -1.028773 1.742595 -0.12641688 2.3028204 4.2331543 -7.824258 3.513712 -7.594956 -0.065686494 7.102507 1.5076013 -2.9369512 -3.3886268 0.054822702 6.1031275 -6.0609884 -5.030487 1.666568 2.5580237 1.1337876 1.2550827 0.44710374 1.7319102 5.4337616 -2.622587 -3.9707384 0.052242577 4.9155145 -4.093532 4.4107976 -1.2003046 -5.8613815 4.180705 7.882 6.7775393 3.5683315 -0.58898795 -8.623596 -4.332525 9.660099 -6.8066034 3.1868057 -8.03718 2.475387 -10.81442 -0.28710684 1.2228198 -2.8085794 0.03413722 3.179974 4.6261115 7.606625 -1.4008315 0.40108225 2.240922 7.428897 10.838079 11.212671 -4.037567 -0.04019989 0.24481514 -0.5986843 -0.9183717 -9.536168 -1.1231766 -3.2155962 1.8418707 10.0304365 -2.8079083 3.103455 1.7458024 6.980808 -2.89916 13.751007 -2.8955443 6.862845 -2.1303632 2.3012755 -8.195354 3.7473302 0.93666464 8.289017 4.9572887	N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-betaAlaGlyGly is a tripeptide consisting of betaAlaGlyGly with a 4-hydroxy-3-iodo-5-nitrophenylacetyl substituent on the beta-alanine nitrogen. It is a tripeptide and a member of 2-nitrophenols.
11332415	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Selenium-77 atom is the stable isotope of selenium with relative atomic mass 76.919915, 7.60 atom percent natural abundance and nuclear spin 1/2.
638014	4.0466223 2.8357782 -1.2224166 -3.2482255 -3.9702575 -0.73264205 -4.0737023 0.60389984 -2.501361 3.750301 8.023712 -4.362988 2.319675 6.6361966 1.9328291 -2.595898 5.6693707 -0.8457408 -4.9233227 2.030872 -0.60568583 -4.6798444 -2.7702646 -2.0551994 -3.7743886 0.5931711 2.7013888 8.843831 -1.1853057 -4.9806905 0.3067767 0.6906744 -0.8545192 3.4030275 6.1749544 2.1067533 1.963981 0.7348829 -0.22383617 0.3763904 -1.0172986 1.5680592 5.012766 -3.5160227 -0.6114117 1.1714151 1.1691756 -2.0398612 -0.1849924 0.42449838 4.260948 -2.0566046 -0.40546042 1.2825154 -0.039317578 3.0227876 -0.8176919 1.9041693 -0.31750655 -0.06790453 2.6037889 -0.86969095 -1.7696148 4.482721 -2.2209218 1.1502185 1.0740333 2.6755965 0.9298351 -3.0940218 1.9282485 -0.071673766 -5.0249863 -2.3498826 0.23359865 -2.0002375 -2.4608338 5.329735 4.3854346 3.573512 -2.3952339 -1.7314317 -0.39287475 4.966157 1.3889692 -1.9922557 -2.2904222 -3.864406 6.2939157 -2.9390855 0.0478929 -0.79697746 0.58015454 1.9941934 -0.67081153 3.323772 0.58196795 0.61742866 -3.3515031 0.008288801 1.9911057 -7.2401075 -3.0458608 -0.10367113 0.096162096 2.4856756 -2.4411435 -3.8241527 -0.24756177 2.0584807 -2.395807 2.4359746 -3.179815 -3.8825362 2.5712004 -3.0833035 -0.4675607 1.0456157 1.867105 5.942331 1.485939 0.7529641 2.1033974 -1.1241617 3.390524 -6.177496 5.328357 1.2145667 -0.9087271 4.319453 1.1859784 0.19119954 -7.1937127 1.4448606 4.2680345 1.596598 1.1546575 0.58983403 6.836399 6.363852 -1.2729019 -0.0030443892 -1.0123036 2.7082124 1.3343779 -7.279492 -4.8542147 3.4809237 -1.268519 -1.7081327 -3.7349474 -1.2899002 -5.590954 1.7926056 2.6280046 -3.0314384 -0.040112093 2.665662 3.6017196 -4.11593 -2.539504 2.823549 -1.9255939 -2.5713298 -1.6281441 0.39637756 2.2799745 4.385709 -2.5558026 -1.1597309 0.27412206 4.2996674 -0.13754033 2.2132032 -2.2109191 -0.6266388 0.25676376 3.7565403 -1.0127227 0.7690904 0.56722534 0.12968026 -4.8026533 -0.045492776 0.3578471 -1.1318307 -5.142134 2.364369 -1.9025425 0.51942503 3.593296 3.3678467 3.1829164 -2.89817 2.2532718 0.70695305 4.1146994 -2.7861912 1.8877115 1.8350676 2.164628 0.77457774 1.3848823 3.741383 -1.0594203 0.83577067 2.8578825 -2.245356 2.7666788 0.8329542 0.12983347 1.4153904 0.9145073 -1.3317964 3.4741623 -1.2025257 0.9192487 -2.499711 -0.19638328 2.077745 2.8287494 0.73255384 -4.5382776 -0.12223652 -1.6684248 -0.39632306 1.2124333 0.29052734 0.018276453 1.8042115 -0.10471511 2.0116615 0.870542 -3.4732797 1.1074522 -0.22738552 -0.35783353 -2.0586379 -1.41155 -5.094178 -1.9692327 0.04329464 -2.7372046 -0.17253298 -2.839915 0.32777962 0.4774159 2.9918666 -2.315113 -0.20590211 0.69210863 2.0144343 0.62042814 -0.044087246 -0.5380627 0.8494184 3.037901 -0.38320813 0.85958254 -3.1422443 -2.5871499 -0.8575471 -4.78431 0.04621253 -4.310982 1.2593347 2.0652444 0.41857857 2.0954046 -0.40440083 -0.22545707 -1.5096487 0.24278115 5.2813883 -1.3514334 -1.4503394 -0.51266426 3.1758327 -0.06855127 -2.3194222 -6.9791017 1.8152652 -0.752587 0.4679187 0.23330754 -1.0830765 -2.3443713 0.8460833 3.2427447 3.6305928 1.6523886 0.7439403 3.1352997 1.3154876 -2.2773414 -5.1498833 0.7470638 0.41625872 -0.11677249 2.567524	Beta-ionone is an ionone that is but-3-en-2-one substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 4. It has a role as an antioxidant and a fragrance.
71360	0.52079046 7.610559 -3.1962466 -5.411706 0.91341877 -6.2773604 -12.438798 4.3177614 -4.243022 4.315558 9.134508 -10.861763 -2.8478363 13.862663 3.2028563 -3.7814338 7.391786 0.5452453 -12.438777 7.061913 -6.4784365 -1.9305228 -4.549408 -10.157271 -1.5245421 -0.03773342 0.03997027 12.750849 -3.4990351 -3.8367677 1.7646947 0.48035258 3.362018 6.831158 1.6933123 3.5261333 4.0639524 7.0469356 -1.4430702 -3.5027184 -4.683009 2.1747017 3.2213624 -5.7539954 -1.050513 -4.5260077 8.6018915 -7.510721 0.4977668 4.7613235 8.249784 -1.1492897 5.3820477 3.483943 -2.299936 0.7838663 -3.1045113 -5.395721 -5.8675194 -1.9462655 1.222841 -3.0961428 -3.0237467 6.2033787 -1.2922635 0.4149655 0.8041022 -1.978001 1.3520095 4.6188474 0.4162317 -0.3722372 -1.9767073 1.3590623 -2.8157237 -2.3951647 -4.0913153 13.163112 10.96194 8.719635 -1.4255172 -6.915988 0.5664822 1.8079883 2.543336 -5.215734 1.1966833 -1.7837808 15.262818 -4.919136 -4.4569583 -7.245635 -0.5474248 -0.75557464 -0.042159446 2.9951754 -0.20118523 -1.9195626 -4.8888927 2.7297685 -1.0735338 -8.33348 -9.280019 -3.7425013 2.7524884 5.4584365 -0.026599184 -6.2003865 0.321773 5.141722 -4.95622 -0.5442766 -4.214211 -1.7021012 11.144706 -7.549367 0.8986141 2.7964766 3.2241652 9.687241 4.2256875 -0.9629635 -7.1866064 0.26334375 8.333251 -11.40928 10.96938 8.289905 -2.1400611 5.1775923 7.7906313 -0.04896301 -13.851195 5.7687716 12.847685 4.7669406 -0.09492128 -2.3861768 5.2387877 8.240169 -5.5569296 -1.155907 0.014249682 6.4988256 9.551022 -9.529558 -4.3111315 6.2397647 -8.968362 3.2082367 7.8794436 -3.783091 -11.281574 3.2058034 -2.3527384 0.032030124 7.0311866 3.6184344 5.1542172 -8.328964 -6.1467338 -2.5634856 -7.749558 -4.555088 6.110029 -6.835883 12.812006 5.353785 -3.868939 -1.9427853 -0.05167578 -1.5752271 9.372855 -3.1702068 3.5238118 -3.157412 4.6958265 3.6337662 -7.3851056 0.6106825 7.7181444 1.4714156 -6.4908295 -2.418154 6.682343 0.32445455 -5.963693 4.085339 0.43731076 3.2775595 9.863064 -2.0374935 0.3319078 -2.241788 -5.7762737 -2.453013 2.0116982 -1.1458708 0.45386064 1.8556687 3.4707227 -6.839784 0.8077006 4.8355565 1.4774382 3.6610208 -0.8352305 -2.0344985 5.2189794 6.209148 -2.7853174 6.0429645 2.4764123 -0.35519493 8.243917 2.839844 -0.91592515 1.2233988 -4.155642 -0.8626911 6.5215235 -9.926351 -10.126806 -4.884973 -8.537597 -1.6923096 6.6956906 -3.8272498 1.7482046 -1.221439 -0.0043887943 8.339201 2.8723824 -5.0347238 -0.75438344 3.6325297 -0.82544726 3.9104583 1.0928203 -2.2714684 1.9977142 -7.7542615 -6.4733973 0.75445235 -2.0123374 -3.1038086 6.6499767 3.0129356 -7.143543 1.6441374 5.269534 5.845149 10.1926775 0.11717791 -7.307726 1.2573342 4.607699 -7.1499987 0.8187928 -10.667232 -2.4356987 -4.579482 -6.0334597 6.2889833 -8.11228 -0.85132325 -5.0523553 -0.305356 1.9822136 5.539712 0.86816734 -3.2791455 1.4908261 8.61021 15.764041 -5.5361853 -0.26285702 2.8425598 -0.8901063 -1.8938526 -12.401948 -7.003322 -5.901869 5.7608986 4.86451 -5.2245865 2.8444598 -2.08578 6.981778 -1.0138752 2.345509 1.2427647 12.810805 -3.9589481 4.35291 -9.528756 1.4342171 -0.09277968 1.3081433 8.51559	Iloperidone is a member of the class of piperidines that is the 4-acetyl-2-methoxyphenyl ether of 3-(piperidin-1-yl)propan-1-ol which is substituted at position 4 of the piperidine ring by a 6-fluoro-1,2-benzoxazol-3-yl group. A member of the group of second generation antipsychotics (also known as an atypical antipsychotics), it is used for the treatment of schizophrenia. It has a role as a serotonergic antagonist, a dopaminergic antagonist and a second generation antipsychotic. It is a monoamine, an organofluorine compound, a tertiary amino compound, a methyl ketone, a member of 1,2-benzoxazoles, a member of piperidines, an aromatic ether and an aromatic ketone.
72193739	9.301997 20.275425 7.215429 -9.115212 6.470016 -24.229528 -5.8110237 16.30866 3.4701385 14.231146 19.781553 -14.314825 -0.033057705 7.0267787 5.792246 -11.819991 5.6021914 0.31966683 -32.118607 11.71745 -21.448107 -18.1772 -17.560871 -18.522589 -17.612797 8.419213 4.8733377 19.150187 -9.631297 -16.5257 -1.1925573 -3.2646196 1.6105626 16.387516 21.291416 9.371253 3.784678 20.225397 -0.03940139 6.316714 -13.003401 -2.5841565 -4.0935903 -8.708168 -17.941792 2.081769 7.758715 -0.38793942 -4.237334 7.4210887 23.701324 -0.45888358 14.257702 11.190284 18.38936 -6.978785 2.8255823 -2.139673 -8.912186 -12.474102 5.4661045 -12.736085 8.689471 15.183841 -1.4622946 -0.023045547 7.6593485 1.1032541 6.422593 -0.14313817 1.178227 6.4336295 -20.630081 7.5537257 -2.8203201 2.7564385 -19.225296 8.606204 6.945849 6.2338786 -9.627623 -10.693444 -1.261275 9.394231 2.828061 -2.5884457 11.662873 8.343779 17.653563 -9.948192 -3.3849034 0.6485311 7.5410028 2.478227 -8.202703 -0.04552272 15.102857 -1.9014437 6.428751 4.8692193 10.666069 9.084088 -11.185727 -1.203537 -4.3857555 -1.4871348 1.6294496 -2.6487427 8.4177265 22.615509 -19.142067 -4.0622616 -14.047735 -3.8637688 15.540134 0.3245498 -4.3635106 1.6331055 15.537708 14.564409 22.107872 -3.1235487 -23.537819 -0.7928096 13.017047 -26.826748 29.49632 17.98771 -2.3095527 22.03868 14.522495 -2.2970793 -18.288513 19.012163 25.24545 1.2503536 9.232717 -0.42119265 28.224344 15.932516 -1.0516031 -5.732419 4.0974274 16.886992 27.783875 -25.34401 -5.397084 27.98806 -22.929583 2.2328186 13.969499 1.4803095 -23.414295 1.9206231 -5.81693 4.646333 17.065039 21.502573 24.795912 -11.143397 -15.35101 3.951984 -20.29267 -12.109558 11.616695 -11.82308 26.626978 14.031317 -19.291689 0.33412552 7.5724344 14.618198 9.977994 -6.155241 0.74150753 -6.714921 25.289799 10.287214 -0.7046037 -7.856354 1.8725405 -0.19744709 -8.045937 -3.0388632 12.635151 0.98281837 -3.7769847 -3.0217597 3.8498788 1.1069915 14.09618 15.17821 2.1301947 -2.925917 -6.7480707 5.3724995 4.0363708 -3.1045363 -1.5758387 -0.9081197 -9.550784 -10.478456 11.388843 17.643389 2.371217 2.45746 3.2044585 -3.4742062 13.535022 12.615826 0.4970657 3.0426774 1.8820025 1.371409 -0.04520467 9.719058 -4.713285 5.8048205 13.923022 -0.75413406 -3.0856707 -5.865623 -10.567425 8.167317 -19.508354 -9.142544 -4.978821 -0.9264453 0.11183336 -0.78607875 -1.3896952 13.627318 -5.943004 -7.8253655 1.9058708 1.4016902 19.996037 -5.889071 -3.085049 -5.0631824 7.0087914 -0.6825221 -0.49469143 -7.747763 12.770934 0.41149813 3.4669502 -5.9781384 -4.276931 1.679608 14.878606 7.340892 5.8078575 0.3789596 -2.0425336 6.9348903 6.8967814 -20.043934 -6.011497 -5.7110696 -0.09706895 -8.843867 -3.8598666 -4.4732566 7.7196116 -3.2204213 6.799891 2.935369 11.580644 -6.707319 -0.9373414 4.811661 14.612703 0.14921272 20.863644 7.189845 -0.6648532 -12.639946 2.4917364 2.6664367 0.93473244 -6.04111 -10.129884 0.5580715 14.81001 -6.6242003 0.22386172 -8.553882 8.771354 -2.702788 17.980572 1.5719042 15.132983 -6.4956293 4.9671865 -17.083376 -2.55797 9.438153 6.1237407 8.296081	Trans-2-nonenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-nonenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-2-nonenoyl-CoA.
86289809	6.473836 21.357824 6.4071727 -8.416134 7.1925945 -26.716703 -6.9639506 15.927657 2.5906248 14.020574 18.383982 -14.1256895 -2.296783 8.214784 6.6520786 -10.997267 3.699987 -0.87602997 -31.436357 13.223599 -23.713507 -18.000704 -18.41454 -16.724215 -15.6481285 6.797422 3.750403 17.533833 -7.489555 -16.441788 -2.2663977 -4.296762 2.2574992 14.815945 17.482029 8.871681 5.389684 17.917246 -0.24310169 5.3002152 -15.692617 0.2734233 -2.4049897 -8.168304 -17.646973 0.4612471 11.52423 -1.757902 -5.224583 7.7808304 25.24216 -1.1243856 13.880191 9.213014 16.188606 -6.0174184 2.8778481 -3.8462133 -11.745992 -10.850687 5.878179 -10.2901 9.460911 12.029387 -3.9369197 0.9718949 6.9511533 1.0786711 4.181363 2.8075762 -0.3049304 10.109898 -19.395826 6.9215574 -3.0887983 2.1496365 -19.420454 8.278004 6.4533486 9.210854 -7.127144 -12.222287 -0.9356522 6.8333006 1.3402698 -4.4673705 14.537317 7.5477743 16.266356 -6.0215955 -4.59126 -4.2671003 4.81025 4.1105866 -8.587198 1.829746 13.456017 -1.6939873 1.3840373 2.003143 8.096817 7.8072543 -11.210884 -3.2666397 -0.99909943 -4.086421 0.5101979 -4.2243257 7.726771 20.322386 -18.51511 -8.658814 -13.150072 -2.1464741 18.192106 -1.2178241 -0.38167214 0.04086749 13.426575 12.575785 18.26841 -3.8630095 -26.911272 -1.434834 13.9051075 -23.907606 28.450602 17.581514 -1.1577559 18.149166 14.167892 0.896749 -18.9965 18.101603 23.896954 2.8265457 5.6803126 -3.8346944 24.434591 14.48696 -1.0085868 -6.5440016 4.895573 18.197432 30.355755 -22.40997 -2.3671663 25.306234 -22.503576 3.5766761 18.42778 -0.5191813 -26.36966 1.3187895 -4.681973 4.7745485 18.278036 18.775328 20.285486 -13.001137 -12.290834 2.3155572 -20.577003 -11.630114 9.691395 -13.587228 29.841318 11.370032 -18.958143 -2.3178666 5.5705905 10.542434 13.519939 -7.7184043 3.7854486 -8.776859 24.377712 8.592579 -1.1260291 -7.0973067 5.7251325 -0.27349824 -8.378901 -3.9232464 12.128704 0.5820575 -6.3321037 -1.6118858 3.1961389 -0.17948611 17.455967 12.108496 1.3215921 -4.660772 -11.337941 3.521895 3.7977476 -3.2769544 -3.3321755 -1.8512814 -9.277903 -14.263071 11.585615 18.186365 3.7720833 4.6408772 3.779461 -3.5413191 15.952966 14.813342 2.8350992 5.1781034 -0.5479891 5.5930424 0.099750444 11.012377 -5.933109 8.842935 12.291624 -1.3321052 -0.56736946 -10.845024 -9.672888 4.8284364 -18.556753 -10.481178 -1.2127463 -1.0836887 0.3457027 -2.0089648 -1.00446 17.253511 -4.541259 -6.756074 2.1383123 1.1097925 15.955857 -4.69825 -0.4907709 -4.390871 8.388893 -1.3014628 -2.7861586 -7.4638896 12.280258 -2.9934936 2.5184603 -5.4654565 -6.352697 -0.0033960193 14.114954 11.002329 7.7557497 -0.6668736 -4.374915 8.808734 6.165249 -20.930449 -2.8572955 -5.419063 -1.5512943 -8.312236 -3.7023702 -2.685577 5.191555 -4.3901334 4.4295645 5.0400453 10.952069 -4.0543976 0.45254424 6.1430855 14.526459 2.1955342 27.072285 1.4948192 1.2377111 -11.167209 -1.1525941 2.6524405 0.50971687 -10.278132 -11.629099 3.5142503 14.881767 -9.1292305 1.1921554 -7.2334294 8.81561 -6.3582335 17.871181 1.778744 15.762557 -8.3552885 4.4472694 -18.485895 -3.752244 9.559767 6.4487348 8.9036875	(3R)-3-ammonio-3-phenylpropanoyl-CoA(3-) is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of (3R)-3-ammonio-3-phenylpropanoyl-CoA(3-). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (3R)-3-amino-3-phenylpropanoyl-CoA.
72551539	-2.1486323 10.893863 -1.1255609 -4.511057 -2.958099 -6.835299 -7.103613 4.813806 0.9072925 1.6528466 5.905981 -10.325168 -1.4302442 12.355717 -0.23407735 -2.350009 0.110338554 0.62480253 -16.025284 5.7178783 -7.173822 -5.960932 -4.5278654 -6.714913 -4.4918284 1.4357682 0.5077714 5.54198 -2.5494778 -7.934934 2.1205356 -3.0688958 0.6146472 6.594629 6.574034 6.5759864 0.4484557 4.516516 -3.305689 -0.05041042 -1.2587341 -1.2805188 -1.7377723 -3.7593837 -5.6174545 1.5849317 3.5040603 2.8579922 -0.15075299 5.411851 6.639787 0.51063585 3.052925 4.93783 1.2030759 -2.8863893 2.5847647 -1.945277 -4.4853563 -2.69295 -2.4467869 -4.728141 4.9624496 4.6489987 -3.287874 -1.0835555 2.3223736 3.3281002 -3.507255 2.0498922 1.9954466 3.0623593 -4.4974813 -1.6582603 -4.818779 0.84135675 -3.8593514 6.6458516 5.1815596 5.692591 -3.1468341 -6.319843 4.2781205 3.5581095 -0.4145842 -1.9088069 6.155517 4.8411965 9.325998 -4.618734 -3.648529 -4.9955983 1.0432599 -0.33712786 1.1821516 6.0936418 -0.54187465 1.804108 -3.4242833 2.3215754 0.49405855 -2.0511158 -8.425595 -4.23339 3.8907065 -3.9806979 -0.13292387 6.2610607 -1.5572536 3.1998873 -3.1657891 -5.5881567 -5.101165 -4.4880314 8.101902 -3.6167321 -0.48120782 2.8077307 4.12697 7.935774 5.1470966 1.0895059 -12.074042 -0.92151564 4.6160665 -3.5103018 10.120881 7.431183 -1.2187625 4.2278166 6.841916 2.4995136 -9.89574 3.6078687 13.585751 -0.046768963 1.5319498 -0.21298799 12.131662 6.372228 -3.6379056 -2.8074238 -0.43842793 6.712659 10.136221 -6.382219 -3.442636 7.1590533 -6.2038045 0.70635796 6.1222095 0.6303104 -16.040611 1.6064658 -1.034231 -0.8595142 9.17653 5.3752346 5.5040603 -6.44291 -2.9931931 -0.6640206 -9.3659315 -4.5555687 4.425988 -5.2359304 12.516662 1.1719949 -0.20975316 2.81059 0.27025902 0.27779412 6.640386 -4.9536037 -1.0174456 -0.4870565 8.438393 5.674204 -1.3859421 -1.5369934 -0.41818058 -3.4473317 -3.7383373 1.6002342 5.6057844 -3.6491642 0.123910785 4.353739 2.6828039 0.118071504 7.728489 4.19683 -2.2287405 -2.5078409 -1.1871479 2.4270334 -0.71023554 -1.1477439 -1.3918864 -1.9503065 2.7276795 -3.2145448 2.5031006 3.8334754 3.2561135 3.114686 0.011278741 -3.7951257 6.1540475 1.5405653 6.163623 4.5910425 3.494161 7.362816 1.8196955 4.3750625 -1.2634275 5.3154383 0.58693904 -3.570593 -0.9536072 -9.873134 -3.1029165 1.8902116 -9.895165 -2.522099 1.6686141 -3.3766549 -0.956043 -1.8142132 -1.3486967 4.419965 -0.33617073 -1.166402 1.4219539 -3.4781792 3.578343 2.137341 0.21317804 -1.2302537 0.8180873 -7.7447844 -4.1104994 -2.6849174 7.3620114 0.70778143 1.7330179 0.61765754 -1.6262492 2.5552049 7.7150326 3.5261533 3.599191 4.3087287 -2.1786323 -2.624528 3.007964 -5.967357 -1.8121058 -1.6489193 1.4897082 -4.7620945 -4.5727644 4.235901 -2.9893336 1.8197054 1.4449583 -0.040409088 3.686816 -0.6951121 3.5186996 1.2559203 -3.6395423 1.969768 11.500827 4.3054395 2.9636235 -3.5553873 0.20379055 -0.89481175 -1.6861886 -2.0543382 0.093300395 3.6530879 8.797815 -2.5889723 -2.526779 1.192394 5.910407 0.61522627 0.81914395 -1.4447758 10.379525 -8.197017 -0.5319216 -7.159132 -2.1122913 1.6159364 1.8823267 2.9719765	6-(hydroxymethyl)-8-(1-D-ribityl)lumazine is the pteridine that is lumazine substituted with a hydroxymethyl group at C-6 and a 1-D-ribityl group at N-8. It derives from a ribitol and a lumazine.
5460796	-0.42910787 3.2370968 -0.85352063 -1.5318569 -1.243421 -4.0219097 -1.887413 0.7404713 -1.6473165 0.053208657 2.3729546 -3.6757245 -0.4583985 -0.6227887 -1.119936 -0.007186085 -1.0336077 -0.5978714 -5.7537875 2.7001317 -3.390249 -3.734091 -1.0808467 -2.4458587 -1.5780575 1.7175437 -0.18465722 1.4107674 -0.3695098 -3.182635 -0.1924934 -2.056184 0.92368215 3.1963944 1.8156439 2.2429605 -1.1759044 2.3390012 -0.26389295 2.6754882 -2.4987292 -0.682641 -0.64368546 -1.2401406 -2.423276 0.7910948 -0.20046186 0.351501 -2.0172539 2.106683 2.2739606 1.1079438 0.5432658 1.3908777 2.190404 1.3985467 0.70141923 0.9602304 -1.0161078 -1.6991048 -0.5267639 -2.7221367 3.154083 3.800747 -1.8923877 1.5129229 2.6650844 1.3355511 -0.92336637 1.1618319 1.275128 3.1811817 -2.2020288 -0.61571914 -1.7057478 -0.24126422 -0.5543626 0.98787016 0.94605947 2.8146353 -2.1675978 -1.5507255 0.17426838 1.9099557 1.33689 -3.4034436 0.44841185 2.5192256 3.4333768 0.6667868 -0.25853604 -1.341867 -0.6804273 1.68732 -0.6866064 3.0139449 -0.530383 0.16553102 -2.0570385 0.2394985 2.88547 0.22909954 -2.1061485 -2.4217005 0.0056541413 -1.8880999 -1.6301895 1.7110931 -1.1850396 0.93694025 -0.51054263 -3.0977104 -2.1226783 -0.23464394 1.0080084 -0.6803818 0.2814934 2.064009 0.8866952 1.8784614 0.48647797 -0.2497035 -3.5153537 -0.40959644 0.10091807 -0.92914826 3.1982064 3.6501343 -1.1672755 -0.32614654 2.9923906 0.7109293 -2.59029 2.5988414 3.3289893 -0.33800048 -0.71350646 0.049358442 5.290038 -1.2185546 -0.124270245 -0.25414085 0.12110843 1.2145056 3.7979982 -4.699496 -1.314534 2.5814626 -1.0947623 0.35955408 0.31856978 -0.25862074 -2.9546268 0.7330076 1.05488 1.3267959 3.9099948 1.6023834 1.2639207 -0.5424528 -1.9785321 -0.045885287 -1.1431297 -2.3115952 0.0014960617 -2.1256115 5.3878155 1.1557574 -1.2577289 0.6634781 -1.116548 2.252513 1.7525742 -0.7500194 -0.5893041 -0.7955461 5.393003 2.269547 -2.7704406 -4.0858984 0.9065361 -0.94282794 -3.8399956 0.48615056 2.8456824 1.7296679 -1.2688454 0.08104357 2.3505163 1.4998208 2.9886892 2.904702 0.9732274 -2.0083566 -0.39478427 0.82114017 1.8840865 0.7074498 -0.16678724 -1.6414568 -1.7489381 -0.034018546 1.4285024 0.67574024 1.3348899 -0.733107 0.52231795 0.40039822 1.5365813 0.7998431 1.10475 0.43123055 0.7010662 0.41159278 1.6045488 0.9602457 -2.5400515 -0.5534957 2.2582884 -0.090353996 -0.35332057 0.02730633 -1.2784859 1.8598872 -4.0616436 -0.08035973 -2.1673324 -0.10559809 -1.9600499 1.9290942 0.89720654 2.2845273 -1.5400395 -0.2699051 1.5839691 -0.026959255 1.8170923 0.012295421 -1.8505068 -0.3618739 -0.23570275 0.12587254 0.36286604 0.7226136 1.1834434 -1.7740204 -1.0457164 -0.556134 -2.1706228 0.16755256 2.5489562 1.2036767 -0.55577457 1.998071 -1.0812341 -0.66986257 1.6837223 -1.0929714 0.42961925 0.9391183 1.0081913 -1.3619194 0.58787704 -0.19265324 0.9014817 0.04496961 2.1278877 -0.28656894 2.3845212 -1.8335211 -0.17294127 -0.2714071 -0.28624424 0.52449733 4.045932 0.63894665 -0.7083455 -1.2041041 -0.9175025 -0.5528645 -1.7055601 -1.1189582 0.6282644 0.9332781 3.179578 -0.35317123 0.038503602 0.57977206 1.3449917 -0.20871478 3.4073486 -1.0807848 2.1553812 -3.785134 -0.45414978 -2.462659 -0.3599986 1.2520803 1.765502 1.2764989	4-chloro-L-threonine is a chloroamino acid that is L-threonine in which one of the hydrogens of the terminal methyl group has been replaced by a chlorine. It is a chloroamino acid, a L-threonine derivative and a non-proteinogenic L-alpha-amino acid.
9964159	-1.0558212 2.115471 -1.3886883 0.36733422 -1.6152011 -5.6836166 -2.9987628 0.6692987 2.7353373 3.1350145 -1.9747988 -1.8217865 -0.7032617 3.5766208 3.2663536 0.45403856 2.1004553 -1.3891476 -5.0209894 4.007263 -2.5938697 -5.99245 -1.9004991 -2.7991962 -1.1783512 0.9576624 0.1331039 2.2654161 -0.49589628 -2.8392565 -0.5594021 -1.4205112 1.9917784 3.4506366 3.2246804 2.2892823 -0.16887057 2.9344387 0.057158746 2.5085156 -2.6343753 2.1325617 2.7583303 -0.50154674 0.18331648 -1.02536 1.2511203 -0.94094944 -1.9793763 4.240012 4.137078 -1.7158687 3.7481914 0.1798123 3.3327582 0.9971153 -1.7743281 0.24979721 -0.6034037 -0.24085036 2.364341 -4.1855345 -1.5145072 2.4822876 -2.6411738 0.12940143 0.14557648 4.4816685 -1.632782 -1.440305 1.6507103 2.9316912 -3.5414274 -0.52632564 -0.44600055 -2.3765662 -2.8793294 2.4108074 1.309194 3.264511 -0.96122414 -2.0758893 0.9738657 1.1108657 1.4124758 -2.3945322 1.0532166 0.1297452 2.6948035 -1.0927684 -0.20029786 0.038052488 0.9765792 1.6783665 -0.5157541 -0.6099097 0.6826894 -0.23863122 -3.3863015 -2.057668 0.43911368 -1.7281611 -4.625144 -0.69684243 4.2813783 -0.8750529 0.27962002 -0.96446466 -0.6850481 -0.0697103 -0.950426 0.009885289 -0.6758026 -0.45688248 3.8708901 -2.0210187 1.3899437 1.0630963 3.261605 2.1756084 2.7211905 -0.96849686 -3.0808287 -2.3155758 2.2292323 -3.5489776 5.0043263 2.1569736 -3.5315642 1.7089028 2.6152482 3.5950303 -3.7045624 2.214871 5.896076 2.8710575 0.6016659 -0.57604486 3.9685657 4.6166067 -0.84027135 -0.34162313 -1.0001565 0.91439515 5.224172 -3.2719157 -1.7605116 1.6875192 -2.5708299 1.3132354 3.130666 -2.069436 -5.12564 0.8840895 -0.04976432 1.232255 5.5457463 1.157221 2.6800263 -1.5672843 -3.956762 0.35380375 -1.1255547 -0.037760153 1.7080038 -2.2280793 5.899611 1.6736656 -4.906722 -1.3520828 1.1004827 1.6849835 3.1001587 0.36719263 1.3014404 -0.16700515 1.8819501 2.9223547 0.12721589 1.2206757 0.8703804 -0.7680174 -3.8099926 -1.3409437 1.5163875 -2.5480552 -3.8366952 -0.05277521 0.072092146 0.55086136 3.2964628 0.5845383 0.65774244 1.432935 -1.176501 0.7206009 2.6437569 -0.5694413 0.6399283 0.40971202 -1.3783932 -3.2302527 1.1134144 3.9906247 -0.3056837 0.42718604 2.5895982 -1.9509298 2.7334142 2.9372497 0.7079088 2.0023532 -0.89291483 -1.1286348 0.5234629 0.56613445 -2.9400556 -0.008566471 2.0646174 -4.378633 -0.3544847 -1.6571759 -2.135285 2.1995847 -2.1289668 -3.000401 -1.6902153 1.3421237 0.79042524 -1.2793894 2.0548797 3.305468 1.0503943 -1.4603938 -0.66006315 0.025274932 2.7056007 -0.3553232 -2.2761343 -1.9151734 -2.4704933 -0.99227375 -2.3956027 1.2851661 0.59740895 -2.6175873 0.12605482 -0.6104452 -2.5872881 -3.4272277 2.2536411 1.5301478 -1.79804 1.7998997 1.7883502 1.711971 2.639918 -3.6574085 0.3472497 0.61847645 -3.1424844 -1.3426931 -2.0655947 -0.54261386 -2.6517324 -1.7623665 2.2895179 -0.42712104 -0.1513462 0.67781895 1.0300382 1.2840669 -0.10112023 2.974102 2.6065898 0.0651827 0.8556345 0.5550168 0.33880234 0.58053374 -1.8440341 -0.41907373 1.299123 1.2659956 2.2184646 -3.4573162 -1.0440134 -0.3994549 0.88864446 1.1510069 0.10695098 -1.8223512 4.3985476 -0.4753264 -0.7181161 -4.847321 2.459499 -1.9971163 1.4632919 2.6521645	(2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid is the (2S,3S)-diastereomer of 2,3-dihydroxy-2,3-dihydrobenzoic acid. It is a conjugate acid of a (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate. It is an enantiomer of a (2R,3R)-2,3-dihydroxy-2,3-dihydrobenzoic acid.
12310623	9.0033865 4.675765 -1.7520794 -2.5748935 -5.8360553 -0.019906133 -5.605917 -2.457004 0.8864095 10.400517 13.335566 -9.418475 -3.1432395 14.269337 4.035812 -0.45900807 16.831806 -3.144786 -7.9263477 3.6029232 -3.4724317 -12.090686 -9.591355 2.2737613 -10.523496 3.174411 -1.3036821 19.67361 -0.1415109 -8.240713 3.5651498 4.4399395 -2.9176774 6.410235 13.761945 -1.1641128 -1.1796949 4.11749 -4.9351387 -0.6670852 -6.703023 5.0684767 18.14769 -5.0021887 -2.6673384 -0.8576082 2.2004583 -1.9934263 -2.2234485 3.9063492 6.302193 -8.216866 4.2819014 1.0023508 1.5034492 12.2953415 -0.37148064 9.569652 -1.7435457 -1.4585279 9.928889 -9.31915 -3.2900558 16.565178 -5.3557963 -3.9663255 3.2601266 3.8359296 3.6827502 -5.0762763 -8.576426 0.071107425 -9.49834 -3.2941558 7.2864985 -5.3414726 1.7847092 14.023715 5.418451 4.104522 -4.1475663 -1.3193282 -2.3206682 10.540218 4.158677 -6.6444836 4.0805283 -9.123584 14.442124 -4.3658843 6.5673547 -2.5517626 -5.947343 3.5106823 -1.2121286 7.9465914 -1.5010027 5.1270237 -6.1418157 -3.953341 1.6973113 -14.694271 -6.68853 2.9044974 6.1360736 8.3366585 -9.588458 -12.134846 -5.429938 11.335952 -9.74888 7.7836304 3.3566396 -1.7800319 8.162026 -7.6457014 -0.33834463 -3.2084322 6.612231 11.996741 2.459279 6.644113 -2.285478 -2.2496066 11.547055 -13.46444 11.665291 2.687976 -3.1596828 9.937714 1.0188036 1.939426 -12.905252 2.5963843 8.20032 5.5085306 4.63098 4.6491838 12.211249 9.298834 -8.285614 -0.4640643 1.1594687 7.1475434 -0.9668492 -8.741713 -8.687092 6.4560876 -4.162653 -1.0119191 -9.761192 -2.4248261 -8.380601 4.964773 8.397291 -4.244237 3.7386148 5.3669286 9.785807 -5.7913713 -4.954815 3.6905446 -7.66971 -5.4382567 -16.724817 1.0272174 8.963361 3.253614 -6.2362523 -4.872696 1.1290153 7.778305 -1.3785764 1.7464707 -5.220096 -4.8245807 -4.643008 9.418643 -2.7183697 2.4795656 -5.331914 5.9534707 -9.030438 0.26380494 7.0314355 0.27887744 -7.0593762 2.5144439 1.5306941 2.1328628 8.847126 6.3948393 6.465557 -9.857174 5.855159 0.99264693 8.815753 -3.1556494 2.1679125 5.224568 5.259333 4.719982 5.9049916 10.72512 4.255915 6.400221 7.8707485 -0.83671874 2.219595 6.998774 -0.10318925 -2.0363169 -8.064074 -9.558054 5.1620703 1.5414437 1.655158 -5.128967 0.66039914 5.5951123 8.772164 -5.464059 -6.815972 -2.769284 2.3767946 -10.493726 -3.1184087 1.9499984 0.7205868 9.629662 -3.6896236 -1.1658974 4.93792 -4.8905134 3.453542 4.757218 3.2053812 -0.54716 -2.7954557 -13.468503 -7.0004125 1.1387968 -6.891164 2.6537185 -10.492822 -1.94735 -0.87097585 9.669756 -5.4021645 -5.9022355 1.178346 1.5995277 -1.7484343 1.0577272 -0.084499 11.863024 6.020678 -4.332272 3.4682908 -1.7952253 -11.028794 3.431895 -8.453618 -0.18550135 -6.6139703 -5.7169433 2.4656024 -1.2938256 7.9063582 -2.6220887 -0.13605723 -3.2300758 -4.166229 13.566423 7.4061236 -2.660201 -4.3726816 2.6482127 -3.8785973 -8.831303 -15.543459 -3.421627 -0.16395774 0.1642675 -1.9822931 -7.9933586 -15.407793 0.38157654 12.850302 6.096457 6.9075813 -1.5186156 14.8356905 5.535456 -6.8198338 -16.430037 1.2117729 -3.7317417 1.3438904 8.194338	Hop-21(22)-ene is a triterpene consisting of hopane having a C=C double bond at the 21-position. It has a role as a bacterial metabolite. It derives from a hydride of a hopane.
9543442	-5.6150484 15.966044 -15.434419 4.8822417 -9.850543 -12.148731 -6.7559714 0.6340559 -3.6495774 3.4445896 0.2810455 -19.284454 -1.2871351 13.52362 -5.8019176 0.80356634 6.791043 5.574451 -22.507347 8.5753975 -17.287973 -11.7927685 -7.963229 -12.865614 -10.607207 6.7354236 0.7364567 14.969337 -7.5944295 -9.832531 -3.9779592 -7.8971243 7.9795527 17.784023 15.733834 5.818108 -8.819605 -3.7264898 -8.209223 1.4280401 1.2726905 1.218049 -4.334009 -6.187209 -11.166702 -7.38665 6.683516 7.637769 1.4545829 10.07545 9.08592 -3.7003863 7.1376243 8.726244 -0.7362403 0.33557367 0.2858559 -4.22917 -8.506323 -3.4546938 -1.9782424 0.43091395 0.7046244 13.124359 -9.432787 -0.57469594 13.021267 19.419508 -1.9053949 -2.0761676 0.14767069 15.04789 -11.851015 -11.912609 5.4629483 -12.79896 -15.97542 21.242273 17.569626 18.652218 0.40672913 -14.329989 2.3220637 20.290684 2.6198676 -4.8624926 10.436225 -1.649447 26.335983 -14.964336 -0.85848755 -9.089529 -2.613858 4.7591524 -12.370561 19.017597 -0.39706972 -0.39670676 -9.618584 -2.4719872 -1.5230699 -13.992608 -23.807571 -5.7030745 25.427073 -2.7648864 -0.81221527 -4.05867 -7.4101677 20.041101 -11.407536 -14.188571 -12.466758 -2.7493248 21.765614 -8.663921 5.9875402 -0.7942232 13.916079 18.23569 5.8523836 -3.2585008 -25.863997 -7.213559 19.200027 -19.84897 30.014029 13.254945 -0.04778275 18.368568 20.092531 -8.613114 -20.663235 11.869411 31.863348 3.077855 11.859591 1.5899299 16.088133 19.050978 -5.007692 -10.423023 0.535409 21.055975 22.162224 -3.35479 -7.925272 14.907835 -12.084202 -2.2806838 5.7895827 0.15038048 -39.06337 -0.31330973 0.059588782 -9.7076845 27.404976 5.353442 8.430316 -19.439093 -10.740186 6.407491 -26.566555 -8.39524 4.3727446 -14.7047415 26.862038 13.153878 -11.731951 -13.156697 -12.001848 10.698886 14.418075 -8.179035 -0.35513347 -9.852317 8.305332 22.265333 -4.8777003 5.9393435 1.6835771 -1.085992 -14.375462 -8.649743 15.75743 -13.143048 -2.9353893 11.103593 13.3946905 1.2922418 19.825014 15.701193 8.717962 -6.8197823 -10.556434 9.1647005 12.768529 1.7933209 -2.6026382 -0.5798187 3.2455118 -18.533278 13.146223 16.313055 5.5206904 8.6331835 3.666164 -11.22961 4.173402 6.208373 12.188799 8.745225 6.437164 0.36497676 17.396717 7.9037786 2.486091 -1.3958755 -8.810204 -2.5039716 11.808573 -26.64154 -8.623339 -4.018512 -24.76835 -11.875651 1.8371028 -12.24928 -7.2089915 -3.7042124 0.66215956 8.332257 6.740429 -0.9560384 2.1938393 -2.0992289 10.104836 1.9729775 6.943385 -6.68835 1.9629239 -18.372072 -10.351352 1.9202733 -0.76604754 -10.392646 5.5075 1.6563078 -2.084063 0.7868266 24.141531 9.646021 -5.0963993 10.024479 -9.448623 9.094637 14.222093 -17.155216 -0.6975178 -5.1176014 -6.3249454 -11.298057 -21.262093 5.767154 -17.058603 0.15406984 2.5459142 2.0204473 13.561744 5.3095174 3.203648 -7.0214634 -7.6799755 13.357619 17.020836 -6.983692 7.275901 1.3875762 -4.552424 -15.771216 -23.99985 -11.325016 -10.150233 10.57285 18.174078 -16.493858 -10.924972 4.3301353 21.93014 0.69573253 1.2843722 -10.392091 26.314785 -9.963929 0.49912345 -15.7248335 8.42174 -6.627912 -0.37515372 7.768631	Alpha-amanitin is a heterodetic cyclic peptide consisting of eight amino acid residues and containing a thioether bridge between a cysteine and a tryptophan residue. It is found in a number of poisonous mushrooms, including Amanita phalloides (the death cap), Galerina marginata, and and Conocybe filaris. It has a role as a mycotoxin and an EC 2.7.7.6 (RNA polymerase) inhibitor.
913	-1.9140654 3.5464585 -0.31005064 -2.3234365 0.9825848 -2.247845 -4.2331963 1.3416687 -4.331891 1.0850687 3.7911842 -2.1975749 0.7240478 1.4091811 2.016023 -0.60965335 -0.434108 -0.3331341 -4.9989758 2.2559707 -2.9212956 -1.8593819 -0.6794404 -3.1468534 -0.89431775 0.34619746 0.5457388 2.8823223 -1.0416635 -3.6616716 -0.1242125 -1.9352938 -0.091823 1.8947053 0.3263773 3.902807 1.3631366 1.9584714 -1.2376952 0.501554 -2.74477 0.5292582 0.63203543 -1.3965799 -1.6279593 -1.5054159 3.611341 -1.1659081 -0.69431746 3.5400865 3.997493 1.2080802 1.1664643 -0.024206605 -0.8574313 -0.76906663 0.94567055 -0.28767133 -1.8295196 -0.5804359 -0.5267631 -0.26163733 2.0075855 1.9590912 0.46199766 1.257438 -0.4088253 -1.2073406 -1.001019 1.2728274 -0.053634096 3.7107906 -2.0906959 1.5265706 -1.5375159 0.43335253 -1.4666407 2.5635602 1.8837569 4.3528266 -0.14683655 -0.8740812 0.9862792 0.8938132 -0.8461498 -2.5478287 2.0958273 -1.610859 5.0444574 0.5057167 -1.1133084 -3.7024493 0.15238766 2.0334723 1.0378922 2.0067291 -0.92050123 0.28027865 -3.2757444 0.7119101 0.22241475 -1.4127381 -2.6577475 -2.4382646 1.5269556 0.19257267 -1.0998447 -1.5989017 0.73818946 0.79770553 -1.3678201 -4.5821075 -3.6375456 -0.79573715 3.0554304 -2.0365934 1.7714605 1.6337434 -1.2270594 2.188463 -0.052208737 -0.008017104 -2.609436 -0.31169516 3.5622518 -3.61634 1.9654127 2.8339226 -0.23300223 0.7201746 3.3705828 -0.034021474 -3.8171508 1.8316407 1.7624748 -0.09216076 -3.2513797 -3.0007586 1.6223292 0.9857722 -2.1490166 -0.5484394 -0.14436853 2.0504754 5.2204256 -4.917994 -0.23720185 1.0710624 -3.654069 1.5747031 3.9023418 -2.6053085 -6.2161193 2.49687 -0.103364214 -0.18695152 1.8940921 0.36536384 0.81016064 -4.3609257 -0.5752257 -0.70480025 -2.1307454 -2.5425284 3.0441718 0.2491436 4.782403 2.312726 -0.5443236 -1.8675587 -1.209531 -0.3806551 2.9162154 -0.89004153 1.0241594 -1.7839898 3.1965094 0.5217514 -4.8306136 -2.8611457 3.2697103 -0.3648177 -2.587868 0.7323517 2.259481 1.2207379 -2.8363297 1.2706052 -0.7234305 0.5792133 2.5748184 0.068702295 -0.9657594 -2.0740023 -1.8207685 -0.6722187 2.0213952 0.96438104 0.37361538 -0.33980775 0.44237745 -3.7914648 1.9551743 1.8744905 0.49516732 -1.136472 -0.14724022 -0.5663994 2.4915826 1.3375356 0.6634038 3.0282698 0.5236075 0.4201029 1.4096376 1.1764553 -2.5211818 2.3579829 0.016291164 -1.7175248 1.9172547 -3.245341 -1.9255496 -1.1329416 -4.9625235 0.3821349 3.1213517 0.19033706 -0.6500087 0.50677717 0.032544933 4.4805517 0.26075944 -1.2285397 0.2517118 -0.8275596 -1.1618587 0.10092911 0.43608016 -0.83636975 0.09395582 -0.49325523 0.27791816 -1.3040546 1.162063 -0.8093177 -0.5891287 -0.6802689 -2.607551 2.6844416 1.0512736 3.815431 2.5105243 0.07404171 -2.9428031 -0.6659367 2.3672578 -2.210834 0.1977292 -1.5898823 -0.24129555 -0.8410044 -2.5158033 0.07795245 -1.9600366 0.26503468 0.34315133 0.5854175 2.2006812 1.6112463 1.2664235 -1.6950734 -0.8765986 2.3878665 5.6843767 -1.907976 1.3043864 1.7405173 0.7132331 0.017331466 -3.7851756 -4.014097 -2.5475295 3.6840308 4.0084295 -0.7497904 1.7274009 1.0197788 3.2495134 -0.64875495 1.8772508 0.60282934 3.4946544 -2.6069534 0.0073705763 -3.8060384 -0.22258595 1.1271861 0.3647846 2.3616092	N-methylphenylethanolamine is an alkaloid that is ethanolamine having the phenyl group at the 1-position and a methyl group attached to the nitrogen. It has been isolated from Halostachys caspica. It has a role as a human metabolite and a plant metabolite. It is an alkaloid and a member of phenylethanolamines. It is a conjugate base of a N-methylphenylethanolaminium.
49852319	4.4000406 18.564198 4.7469244 -8.55695 6.156109 -28.07175 -1.4884366 15.121202 5.4677854 7.977137 10.762614 -19.579666 -6.3082647 5.9306135 0.48296005 -9.806366 1.7947803 2.2374358 -35.88835 12.868038 -19.502062 -21.66826 -11.648004 -21.907934 -13.615618 9.360426 2.2094555 18.666084 -10.075425 -16.465267 1.3773829 -9.449928 0.29595813 16.76351 24.991396 9.846009 -6.1077375 27.096216 -4.0332685 8.613754 -13.855742 -3.9391131 -2.4077532 -5.7237077 -20.977709 -0.096812114 -0.34366792 8.597308 -1.5400302 20.701307 22.845325 2.0092084 15.81723 10.335298 19.500237 -13.070207 -0.15303329 0.24214983 -7.955885 -7.905581 2.5578666 -20.211035 7.541039 21.634846 2.3468766 3.021397 4.965112 1.3671544 7.498163 -6.974768 1.8115078 4.126108 -19.067732 13.698954 -4.4292264 -2.2398245 -18.868116 18.31692 3.4596703 7.4691634 -17.299353 -12.926565 -1.5962491 10.754208 4.3928094 -5.4521537 17.64822 10.4597025 25.57224 -11.704636 0.8992651 6.603595 7.6442094 2.305049 -5.0743403 -1.2736984 12.5431385 -1.2646818 8.00864 5.89087 14.16339 9.246074 -21.92671 -4.1940804 -3.527923 6.073159 2.2603657 0.24041742 5.180045 22.818136 -17.469849 4.4642987 -11.122705 -2.5321846 18.237045 -5.4009113 -4.331517 6.430798 19.656929 18.359978 25.831593 4.7186365 -27.856974 -5.0823917 13.045298 -34.824463 29.703684 25.210958 -4.963942 19.988888 19.64189 -3.4871254 -20.788326 22.140945 32.155975 -1.0906779 13.641611 2.7174501 33.28891 13.426198 -10.9164915 -2.4272997 1.712583 13.626436 38.6104 -25.924795 -8.266525 32.64312 -22.172663 4.1381593 15.906771 3.7860727 -27.030848 3.6606617 -6.3786864 10.196881 26.832943 25.465601 34.52362 -7.252995 -26.386131 4.1519346 -23.244251 -12.856113 15.549709 -8.092563 36.919247 17.750252 -20.68607 7.001892 12.773703 22.834358 8.6936035 -3.6736853 -5.753503 -3.3990874 33.095097 17.28597 -11.901727 -16.721935 -4.58471 3.4523275 -16.416077 0.43238574 12.890929 0.6595724 -2.8246233 -3.9280589 10.954424 7.993213 13.68109 23.809912 -0.48858392 3.1105733 -4.794104 8.112644 5.8350277 5.778384 1.5832089 2.6883962 -13.140653 -9.09369 11.514611 19.195179 11.010506 -5.1142817 1.5721438 -1.9369028 6.7051864 13.318147 -0.36400518 -3.389507 0.47911566 -8.558348 -5.6490893 5.987257 -11.140712 0.03504926 17.305641 -10.386601 -8.322924 0.75341886 -9.502876 11.966894 -29.934399 -8.358255 -14.685556 0.9687918 -5.31248 8.7275505 0.8675065 9.459017 -4.6869445 -5.692796 -0.5862528 -1.0201671 26.787685 -1.7185061 -15.451632 -4.969846 0.5412781 -7.749113 1.3515005 -8.46375 16.699322 3.9509828 4.9107614 -8.91095 -8.2232275 6.0235844 15.413172 5.6085234 -2.9836369 6.3978987 3.3272738 6.307867 8.246533 -24.040178 -13.744868 -2.085498 -1.616076 -12.316955 0.11619127 -7.276424 10.311514 -4.277923 4.532426 -4.2752028 17.472952 -6.6712317 -2.222929 -2.6902864 5.4939466 0.7159041 20.144539 23.744678 -4.6310196 -16.497175 12.853604 0.51296777 -5.336153 -8.853214 -7.6262693 -0.6413051 20.741268 -5.339263 -1.3544294 -8.565602 16.276306 5.4899726 15.647485 -1.578857 25.735638 -7.5718412 7.817102 -24.978195 0.29550344 -1.2449658 10.784456 14.141376	UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine.
70788960	-1.8897495 10.404813 5.0220017 -0.19511238 0.16870335 -27.94658 2.3399363 -1.2419637 17.955647 6.209625 -1.651036 -6.468501 -15.535579 14.332278 8.02428 -1.4067878 9.442311 -11.676297 -36.975006 16.571642 -9.264969 -22.538797 -15.41291 -5.9008617 -14.355209 3.9204123 1.494422 10.155612 3.1850648 -7.4270062 3.6908581 -1.8177865 3.6350877 12.379383 26.9476 -1.5242753 -7.6645837 14.249825 0.7217443 -1.3970463 -17.855879 5.182136 -2.2954106 1.4091377 -2.8544652 -0.49185833 -1.2324635 8.611592 -0.14550687 29.826996 9.207092 -5.876376 14.64664 -0.6380715 21.555986 1.9291784 -6.5551972 14.351741 -6.2219424 -1.424606 5.4406576 -10.030085 0.023817133 10.150184 -7.85238 -2.4866202 5.2966757 7.909236 -1.1136949 -13.174299 0.0014258772 6.5925636 -14.5571995 7.727665 1.9890687 -10.19281 -24.294832 17.758585 -0.6170658 4.5141954 -13.851654 -9.585111 -5.9814925 4.376622 7.4711637 -3.5451798 13.032257 1.8223565 10.739224 -5.8884544 -1.7020515 -1.1240951 -1.0170432 2.3999758 -2.7749171 -6.837368 10.937305 4.203605 2.050582 -6.970529 13.546524 -2.675262 -18.710855 -0.5776693 16.436234 8.030559 -1.9091891 1.2502997 0.96551263 6.3785954 -11.112804 8.745215 8.180814 -3.0467813 21.620539 -14.56962 -6.0579023 6.83132 15.800007 10.049128 13.413972 4.822586 -16.568785 -5.8261557 8.650344 -29.576748 22.711876 10.082492 -19.828537 10.589763 -1.1784859 4.630062 -18.401003 23.217308 31.132559 7.4415555 8.741462 -4.3764014 18.72562 20.989567 -12.488162 -0.16680591 4.7027416 4.7654023 29.613197 -7.029602 -12.364763 23.004198 -18.856045 3.6134396 13.149988 6.954309 -13.386058 4.3102975 -1.3911071 8.383462 26.932552 13.593357 26.676857 -7.6324778 -25.940899 2.3020377 -11.863143 0.40624064 6.228876 -2.9186747 40.491978 11.545008 -15.625823 -1.7880534 12.036097 17.02195 9.775099 -2.8097632 -4.8810277 1.6366864 15.971252 16.530354 -3.3993561 -0.5874424 -15.994044 3.495398 -14.883817 -0.09218028 1.1535065 -6.6701345 4.57472 -12.552672 4.472703 -1.9535369 8.615455 8.606088 3.5864258 9.160084 2.4370217 10.668749 2.071046 1.0233552 3.0200977 4.1166334 3.480852 -0.75705165 8.756941 19.541832 9.016529 -0.27955186 -4.7976537 0.52140033 -0.9269473 11.860448 4.046011 -3.67903 -12.884721 -6.17083 -8.274232 12.157645 -0.37789518 0.3909807 4.486736 -9.915539 -3.79485 -4.02279 0.9771268 13.314087 -5.5390387 -15.111018 -14.568832 3.2653766 8.331196 4.4060955 1.956193 3.4758775 6.085569 3.4675295 -4.9355583 1.3703833 16.897692 -1.1287024 -19.298477 -10.094632 -6.837784 -2.7975283 -2.285222 -0.642865 12.636985 4.2933702 2.6766827 -9.475603 -2.911171 -5.7062454 5.4277196 4.5645776 -10.587075 9.061004 10.70676 12.833731 0.46619338 -21.298714 -9.580118 7.22309 -13.1717415 -7.2446885 2.5995736 -0.96719104 2.383656 -5.823699 10.254992 5.69075 14.0858555 -0.8384122 1.7439864 0.038663536 0.71447617 -0.87563014 22.243143 19.053381 -1.4592627 -10.231504 8.8659 8.642824 1.2772299 -6.4232197 3.20747 1.3146298 12.402453 -13.926113 -10.246873 -7.9409046 18.167 5.134016 3.270389 -9.117169 25.763693 -2.3537834 4.8393264 -21.22543 -2.7819057 -6.3954277 9.975009 5.364063	Alpha-Tyvp-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp is a linear tetrasaccharide comprised of tyvelose, mannose, rhamnose and galactose residues linked alpha(1->3, alpha(1->4) and alpha(1->3), respectively, with alpha configuration at the anomeric centre of the galactose residue.
134505	1.8038336 2.5347157 -2.6977062 0.56755716 -1.1491942 -0.26304305 -1.3037972 -0.5541686 -1.0057588 0.9703428 0.11871579 -1.1094794 -0.26776746 1.4091939 -1.0863725 -0.017209008 1.265015 0.6892775 -1.6996369 1.9327286 -0.88782066 -1.1392062 -1.4043708 -0.29048905 -1.7744031 0.87770885 -1.2249439 0.9531927 -0.053769767 -1.3002188 0.17445472 1.0401628 1.109964 3.2009497 2.8329358 -0.541851 -1.933047 -0.25352943 -0.76541626 -0.20127936 -1.4716108 1.0324907 2.3005803 1.2773457 -1.3409804 0.043174133 1.1937052 -0.6660602 -1.3719822 -0.6899985 0.7383011 -0.26760542 0.61237955 0.37037432 -0.8895283 1.8498367 0.09794492 0.14498538 -0.9319951 -1.2054192 0.6664219 -0.2288453 0.20324191 2.525652 -1.9922618 0.23355876 0.59619874 1.8668693 -0.8499799 -0.43510598 -0.4757164 2.8161535 -1.6944106 -2.227414 0.52511716 -2.237207 -1.4523177 2.3416946 2.1245053 1.7532142 -0.7675914 -2.1754801 0.05490008 2.869929 0.87026983 -0.7272387 1.009017 -0.58632016 3.8054266 -2.231132 -0.628357 -1.5130084 -1.6936576 1.113072 -2.1435444 1.5692247 0.10868101 -1.0695776 -0.86630446 0.13539033 1.617188 -2.8153672 -2.1590703 -0.1292553 2.9994893 -0.17087415 -0.6591645 -1.2449442 -1.4227628 2.5024977 -1.29702 -0.22402939 -0.38879442 -0.5647499 2.293226 -1.2946441 0.9323901 -0.088001184 0.8054975 1.9318132 0.18641803 -1.6651489 -2.3240201 0.19915918 1.9500495 -2.8154225 3.8332717 1.2759806 -0.45170894 1.8900334 1.6040407 -0.37241814 -2.5890012 1.2650015 3.9092648 -0.75537646 2.1359766 0.49750614 0.41395324 1.2506201 -0.31484586 0.26343676 0.63990426 1.1767306 1.7411422 0.64367616 -2.4085822 3.8351593 -1.8058723 0.3428145 0.7902088 0.13956663 -0.37392604 0.07679568 -0.70206606 -0.6298197 2.4674668 0.49206513 0.80519986 -2.5069702 -0.5730199 -0.52623445 -3.6279926 0.7134434 -0.97541547 -2.2102172 3.719396 0.9096756 0.22051023 -1.3537327 -1.1675502 -0.0033866912 2.0314372 -0.8055745 0.14408022 -0.6961998 0.44234198 1.5406431 -0.7370039 0.74408317 -0.4148855 0.58872133 -1.5333523 -1.1938115 1.4936388 -0.17973606 0.9114604 -0.58802927 0.9368054 -0.41335803 3.166952 1.084461 2.016307 -0.8174106 -0.6201621 0.8890408 0.9663523 0.18213642 -0.007822707 0.03243772 0.94433135 -1.6498076 1.6047189 1.0505728 1.554785 1.2273415 0.123567775 -0.9127002 -0.3806925 1.0300777 1.3081295 1.1860998 0.8911083 0.93401754 2.1464832 1.9024357 -0.032610998 -0.79404354 -1.2695392 0.22968881 2.3707192 -2.6868365 0.021548115 -0.40817797 -1.4435792 -2.266039 -0.9746211 -2.195681 -1.3083196 -0.056597874 -0.3741948 0.46587145 1.4327631 0.32672933 0.2330893 1.4765651 -0.07436853 0.7514738 0.81613773 -0.75995106 -0.363646 -3.259297 -1.4987308 1.1314218 -1.9103198 -0.66991675 0.9596554 0.822521 -0.5483943 -0.05114998 1.8764523 0.8646901 0.064694345 1.8063304 -0.21858162 2.262723 2.0740643 -2.1331615 0.50791484 -1.6740546 -1.7737948 -0.5024063 -2.631165 0.55544853 -0.75073224 -2.0015306 0.78019494 1.0600723 2.0097928 1.2401164 -0.9868318 0.8574992 -0.1037508 0.5797677 1.7165594 -1.2234951 0.25090724 -0.22662534 -1.3117542 -1.300004 -1.0311168 -2.342063 -0.40394485 0.7983711 0.47244725 -2.5586786 -1.1004947 0.9244711 0.8351845 0.26361975 0.94295764 -2.5372555 2.834532 0.0046094656 0.5169959 -3.2143462 0.49477234 0.03612381 -0.34375668 0.7542225	L-homocysteine thiolactone is a thiolactone arising from formal condensation of the mercapto (sulfanyl) and carboxylic acid groups of L-homocysteine. It has a role as a human metabolite. It is a thiolactone and a member of tetrahydrothiophenes. It derives from a L-homocysteine.
122198211	7.449959 13.348536 6.0839453 -12.391379 4.036127 -10.480103 -7.9694767 9.83436 -10.292382 9.351403 17.674597 -12.748729 5.0584326 -2.6972558 -0.98184323 -8.119523 0.07902235 12.977471 -19.320326 0.5682604 -9.579059 -5.150906 -0.8421823 -21.914736 -8.336207 12.720327 0.28146407 19.362732 -11.727125 -11.20027 0.8470149 -10.130829 -5.2369967 9.779709 18.990303 11.140761 -6.001186 24.571259 -3.03373 9.537054 -3.1847825 -18.320993 -3.7748876 -7.5524855 -18.937595 2.2388651 -1.3215326 5.2811055 -3.4241197 9.406803 17.873661 6.8950305 13.649672 10.054773 9.564576 -15.659671 1.032591 -2.577674 -1.9134078 -7.620543 -1.3670838 -19.516937 1.6415927 24.125114 10.4790945 2.2746542 1.2074425 -4.813079 11.046782 -7.63454 1.9191725 -1.6167278 -10.353704 9.796338 -4.278104 4.603004 -6.6454926 14.213169 4.87392 4.619465 -11.135959 -2.2667587 2.0566845 13.566379 2.307135 -0.8333308 7.872713 6.862809 24.070295 -12.392397 4.704501 10.141053 13.155426 -4.8255754 -4.247202 -1.9879117 5.3976097 -1.3717322 11.505662 11.608047 11.337579 9.3907795 -10.074817 -2.5651605 -17.542469 8.427596 4.4712086 -1.1377146 8.55891 18.466427 -10.806812 5.7807918 -18.470755 -3.1291163 3.6963785 3.2064426 -9.079882 6.029657 13.690084 15.862259 26.226059 4.3085337 -10.231573 -0.67849 11.922095 -34.274586 18.18055 24.210045 0.44943747 17.05926 21.24781 -13.613994 -8.710036 9.063857 15.5149555 -5.030616 9.214807 4.4158335 25.389275 3.703377 -10.249546 1.2107238 1.8340777 9.2581215 21.511642 -28.998535 -6.0458264 23.607883 -17.440865 1.5344269 5.065541 1.5733271 -16.60925 2.9768581 -7.4893527 7.3448024 9.260488 21.748724 29.35114 -3.2844443 -20.184422 6.4742346 -11.127414 -13.171217 16.865868 0.13886468 10.253721 17.749905 -12.090085 14.943221 9.825595 17.857794 -2.6216562 1.1506473 -4.1134624 -1.5792263 27.572573 7.7022557 -17.168232 -20.710394 1.3587692 4.993533 -8.546721 0.33786428 12.946455 7.8154573 -3.7326274 0.30407482 10.45826 14.645278 4.05715 27.292873 -3.2998114 -2.190134 -1.4772782 4.5724373 4.869138 10.930195 8.475351 4.752157 -13.213569 -0.6789622 7.3607674 6.494233 6.243783 -10.7392435 0.87833714 -2.4120135 2.0963066 2.6592317 -10.200549 -1.4320163 9.383518 -17.657526 -0.81199867 -3.2094934 -7.5881195 -4.5849094 19.492958 -6.3652453 -7.426239 13.110266 -10.363089 8.930387 -33.593105 3.786378 -12.112654 -1.8122126 -10.794653 12.091302 3.5058548 6.390231 -7.3416915 -10.366016 4.462594 0.2213361 24.116446 -2.3124075 -10.543829 -1.7969998 -0.54567945 -3.4973361 6.4508686 -7.481074 6.692628 6.7261305 1.2312157 -2.9780717 -6.870409 18.459145 11.666712 -1.0339894 -0.25748968 2.0685833 5.519027 -5.716901 12.354644 -16.065554 -12.972406 -7.714447 6.5586796 -9.142777 -1.0875678 -9.500958 13.427548 -0.40247613 3.5620751 -9.683516 15.2333765 -6.455885 -10.078918 -4.51895 3.943789 1.4126223 3.828224 24.411066 -5.1100383 -9.642752 14.264579 -6.7515335 -6.78064 -0.57338095 -10.468023 -3.2660444 17.865103 9.252991 3.4084063 -7.61091 11.966097 10.528652 14.268385 5.4154196 11.134605 -3.1502035 10.528294 -10.22562 5.2371564 1.2085855 5.5640225 8.938181	1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and linoleoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
52929747	6.3378143 12.50435 4.1188645 -12.086587 3.6473234 -10.913277 -6.262494 10.55354 -9.704976 8.024833 14.305866 -13.890484 4.2478433 -3.0054908 -2.0022223 -6.9944844 -0.056602776 12.673756 -19.831123 0.91880083 -9.351241 -5.702257 -0.43826252 -22.694801 -7.525654 13.037663 0.0354633 18.267483 -11.093361 -10.340672 1.4017859 -7.898318 -3.0282574 10.233306 16.815992 11.281942 -7.461869 25.030014 -3.596345 10.123317 -4.025235 -16.205914 -3.4033408 -6.9153185 -19.855593 1.0536348 -3.1358774 5.48354 -2.362656 10.103421 15.592885 7.5982413 12.045372 10.508057 9.906864 -14.925713 1.3064396 -2.353325 -0.716533 -7.887741 -2.5303836 -20.550446 2.3334951 26.020594 11.040537 2.1182072 -0.5780139 -3.69564 10.001143 -5.458501 0.7587812 -2.0584047 -10.878307 11.757299 -3.448123 3.209592 -5.0106235 13.909283 4.154109 3.4691303 -11.103803 -2.235776 1.4235414 13.404839 2.3296652 -0.3750898 8.11467 5.794992 24.253677 -13.566572 4.7242503 10.106582 13.22915 -4.161405 -1.230399 -2.0537186 5.7862377 -1.575664 12.265588 12.839533 11.847123 9.418037 -10.836308 -2.2462628 -17.420073 8.84395 4.1200757 1.4779137 8.346887 18.293962 -9.950205 8.087683 -17.070822 -3.6068692 2.2502465 0.6510554 -7.3513284 6.6928344 12.924132 16.866035 24.138548 6.031613 -12.319465 -0.53008056 10.233442 -30.95762 16.082087 23.287813 0.8467121 15.39329 21.383732 -13.097954 -8.85988 9.303195 16.417978 -5.792324 9.792036 5.009558 25.342354 2.3942103 -11.472706 2.1908414 1.028505 8.8363905 21.892023 -29.8733 -8.908421 22.440376 -17.502422 2.245085 6.3111467 0.053771585 -16.047188 4.904694 -9.190272 7.8877745 10.737438 21.728817 29.789804 -3.2938395 -19.565765 5.660433 -12.208212 -13.448645 15.036569 1.3852283 12.327821 17.464993 -10.142504 13.486156 9.605682 17.4098 -2.0264611 1.6014873 -5.0278263 -1.1317264 27.568289 7.8272285 -19.631128 -20.700798 1.0874695 3.279336 -9.052764 1.5305903 14.507533 9.106418 -3.1110222 0.024872646 10.020301 14.644126 3.9185915 26.057213 -2.8446174 -3.037711 -0.17132875 4.70348 4.8536596 11.59864 7.8130918 3.5688055 -13.158241 -1.2838362 8.270813 5.945473 5.808234 -12.018343 1.1766098 -1.2841157 1.7681386 2.5516813 -8.678068 -0.7053592 9.657306 -17.476433 0.503663 -2.799722 -10.13938 -3.1046655 19.717556 -6.8233266 -8.421844 11.676525 -9.862706 10.030206 -33.908295 3.7277431 -11.462276 0.05711963 -11.577892 12.423889 3.0171535 5.696288 -8.894947 -9.16311 2.0644906 0.19180793 23.10931 -1.6359086 -10.278539 -1.5013876 -2.4451463 -4.8414707 6.271598 -5.833346 6.9317064 7.1184525 2.301469 -5.138513 -6.1735477 16.37055 11.252832 -2.0909023 -2.0676198 2.6165447 4.4932933 -5.2253675 11.838811 -15.762345 -13.646703 -6.883096 3.8991885 -10.341734 -1.2034249 -8.242104 12.249026 -0.88175184 3.4627671 -11.996392 14.044398 -7.2899556 -9.853873 -6.0126915 3.3574145 1.6857553 2.573499 25.131922 -7.5389977 -10.320353 14.5785675 -7.902701 -7.8677955 -1.3978318 -8.5229845 -3.9265356 16.433401 8.3090315 4.0099864 -5.906975 11.8773575 10.56432 14.090302 3.6343758 11.19881 -1.7089283 8.657975 -11.124694 7.8937564 0.9435883 7.0235553 9.923418	1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphate in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and oleoyl respectively. It derives from an oleic acid. It is a conjugate acid of a 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate(2-).
16131448	-4.2024016 24.603415 3.3967226 -51.047634 7.524846 -49.27004 -13.498458 25.139538 -29.282139 11.263496 26.006437 -38.296978 3.019759 -25.322128 -7.424699 -29.258837 -6.244383 -5.7886233 -42.46822 20.67139 -43.844955 -27.805336 -17.770567 -43.823265 -13.854175 17.790346 31.250208 21.887592 -22.483526 -41.823147 2.160093 -23.535543 -1.5848101 35.9103 14.996071 26.63617 -4.4506793 28.67868 -0.41239566 49.99658 -18.317547 -7.1983657 -10.823782 -6.0526123 -56.4469 -6.8040624 2.8334987 13.143823 -17.598238 37.246853 33.018303 17.218681 6.812454 23.176476 25.768948 -10.348779 28.071133 5.1081667 -7.204425 -16.755281 0.45452875 -15.698953 40.125656 16.682066 -26.65589 23.004683 26.675207 15.162119 -2.5539124 8.164861 2.3305182 32.59161 -44.241283 5.749061 -23.929678 -1.2521889 -24.639664 -6.1829724 9.554065 40.3677 -44.581913 -28.447556 -22.65285 33.40257 28.699278 -20.270664 3.3151507 24.46751 35.00711 1.4990139 -5.981981 1.3398451 -7.9848847 28.196898 -2.8737652 5.016606 3.418128 -7.462227 -23.921114 18.62336 13.260966 15.725837 -23.320467 -20.293255 4.7340713 -19.200764 -12.816459 -3.2436774 -2.5073946 38.059998 -38.108 -25.620378 -36.65471 10.159124 17.091572 -16.128283 14.839587 28.646341 5.6952667 35.78416 21.64667 -7.7063656 -25.771257 -1.3383013 25.619976 -45.994534 53.072655 55.61508 -0.495965 20.939459 62.810215 0.7344454 -33.749195 43.219276 32.677532 -15.5125 -19.555918 -9.690807 63.422813 0.929278 -7.7980447 -21.783857 14.105126 35.615307 49.988747 -57.915813 -9.131205 30.981136 -43.431458 -1.6057278 23.390263 -6.633027 -20.7319 17.774845 -11.074683 -4.0400453 38.966076 20.555174 39.696457 -26.527994 -50.27524 -4.393394 -23.036482 -36.66851 23.079094 -34.46262 58.987545 21.276863 -29.363894 0.75451463 -17.719942 26.12337 14.369623 6.57935 1.2778133 -24.82209 61.12189 50.00885 -65.227936 -71.01023 40.269684 -9.161261 -24.40325 21.346476 34.280735 20.392805 -15.298471 8.359005 19.243053 33.8064 44.14798 34.694313 6.4381027 -23.929272 -21.052912 3.7640216 20.67072 21.559326 11.430512 -7.2890973 -25.181356 -31.952988 12.074426 30.548399 -7.3335724 -16.075516 28.557697 21.33171 25.181849 24.340887 5.497939 7.6623993 8.18692 -10.547339 14.911125 22.51156 -43.534134 1.0965033 16.997948 2.1586046 7.831592 13.05706 -27.360193 13.865579 -51.832146 8.04959 -9.630557 12.220381 -36.498135 25.447866 -2.6139257 14.997207 -47.575577 -19.095936 15.438267 16.667273 26.971449 -1.6135508 -2.688291 7.6267066 24.054752 6.726174 -4.164554 -7.0180755 14.455876 -19.292048 0.87648475 -7.682074 -25.01154 21.352152 46.807575 19.303116 0.63778514 21.530422 -21.557198 3.0473294 43.538097 -21.377825 13.711206 -12.042673 10.920176 -36.101948 -12.904333 1.430978 9.944498 4.2123065 15.875476 29.381065 38.084656 -17.504917 -13.75503 -0.11923958 17.81738 25.463808 42.760292 -12.605438 -5.8995657 6.9365425 -12.371073 -4.3672276 -28.258335 -2.2627525 -5.7658315 16.881844 41.510815 0.11849736 6.6369977 8.93371 21.01399 -15.187525 56.198257 -9.469161 29.912376 -17.525944 -8.24615 -42.16888 10.621536 6.0593777 25.150505 21.292507	Nociceptin is a seventenn-membered polypeptide consisting of Phe, Gly, Gly, Phe, Thr, Gly, Ala, Arg, Lys, Ser, Ala, Arg, Lys, Leu, Ala, Asn and Gln residue joined in sequence. It has a role as a human metabolite and a rat metabolite. It is an organic molecular entity and a polypeptide.
23251192	-2.0664814 3.1432848 -1.5764434 -5.512896 -1.8598377 -8.813776 -6.772649 0.9502355 -3.3828735 3.4417145 12.351468 -9.629754 5.2862177 12.121689 7.82403 -1.9120419 5.5317054 -0.243719 -14.109906 4.6324625 -1.8743129 -5.6712875 1.4174377 -10.110275 -1.4789056 -3.0483892 2.5647688 14.324175 -3.996128 -2.9500306 0.41400623 -1.8320324 4.0743504 3.683546 3.537871 6.074494 3.0076675 2.899515 2.2062106 -1.318549 1.0912232 2.2099395 -1.3674388 -9.400475 1.3329414 -3.9323158 7.3027916 -5.8887506 1.8462322 5.7487473 8.388303 -1.3741416 3.8204222 5.853769 0.014908679 1.1954086 -6.983681 -4.0684557 -3.4000225 -3.2737253 -1.9100182 -2.0567586 -2.6125689 5.8271475 -1.9486916 -0.14872774 2.0406485 -0.24190596 1.9505246 3.066769 4.7027626 -0.11719883 -5.1790457 1.8812821 -3.7451131 -3.4145107 -10.630761 9.968715 9.107994 7.2834115 -1.1000688 -5.027121 -1.6349735 0.66361225 1.7723737 -2.4234586 -4.028341 -4.985817 10.255925 -2.4723296 -2.9982 -4.914786 4.058529 1.2333483 2.5278947 1.3706998 3.9091084 -0.270007 -4.771532 -1.0642118 2.2550006 -7.659414 -8.451284 -3.7597969 1.4163618 4.2025456 -0.27219594 -6.9453354 3.4727235 0.22822593 -3.4168756 -2.7897415 -8.291917 -3.403422 5.4902563 -4.548643 1.5227307 3.011355 2.2430072 8.010794 5.511839 -0.76788014 0.56569785 -1.1215105 8.089909 -11.068739 7.346646 6.549578 -5.077482 3.641335 4.3130364 0.14973761 -12.081842 2.4660974 9.763013 4.6144233 -2.7034786 -2.7359054 8.565449 9.296519 -4.8996964 -0.6710659 -3.4848993 4.7051525 10.093863 -14.698317 -2.6569967 0.73962104 -7.6381063 2.3126976 5.3420115 -3.0869815 -16.238785 5.088594 -0.6422128 2.2541258 5.1523967 3.1651118 5.0643625 -9.183967 -7.788206 1.8092686 -0.18074301 -4.976085 9.532448 -3.2443016 9.532912 9.296838 -5.2637334 -3.7027118 1.514047 6.099626 5.3456044 0.80436766 0.30894512 -2.2135782 7.597403 3.779116 -6.2396674 0.08408977 6.216171 -2.271472 -10.026217 -4.2634263 5.35346 -2.6675625 -9.177344 2.3268986 -1.3271592 1.6758374 4.852222 1.4615291 3.4362292 -1.3590453 -3.061277 1.031 7.243004 -3.7605639 1.4451596 0.8009824 2.3841796 -6.385087 3.3139744 3.765858 -1.1008346 -1.3264267 0.32094637 -3.5417712 6.842919 1.7583089 -4.1188865 6.493122 2.5216205 -3.2972462 5.580468 0.9567467 -0.08991467 2.7493002 1.5305989 -2.5397208 3.5346684 -3.2153249 -8.93417 1.4310353 -8.48317 1.9058166 5.431369 -0.8134529 1.2198635 -2.6228268 4.7147975 10.278184 0.035781622 -5.1752644 -1.9815419 -0.0048759 -3.3953986 -2.099381 -2.7108836 -4.2757707 0.04356972 -2.1599293 -1.6777183 -2.2242765 0.49434128 0.52814245 1.7008376 0.3308311 -3.4549148 3.8581495 0.10059551 6.0325747 3.9994233 0.30509028 -3.9897559 -3.134063 3.1972983 -6.0103045 0.9209522 -5.606957 -1.648824 -8.617453 -7.130116 2.4787245 -7.175405 3.544261 0.87061363 3.742126 1.449645 3.3350034 1.7063848 -4.8112383 2.2572021 10.429945 6.153634 -2.5622983 3.8281121 7.9223533 4.095405 -0.47622964 -13.149951 -1.5679387 -8.503143 6.28284 5.7659717 -4.2005286 5.6173544 0.07099655 7.2741747 2.0090137 2.9453344 2.4765058 7.197425 -1.5771424 1.3629843 -5.2967005 1.4022725 -0.2466309 3.2492363 5.56861	4-O-methylxanthohumol is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', methoxy group at positions 4 and 6' and a prenyl group at position 3'. It is a member of chalcones, an aromatic ether and a member of resorcinols. It derives from a trans-chalcone. It is a conjugate acid of a 4-O-methylxanthohumol(1-).
71581027	7.1352363 22.286047 4.67664 -9.732169 8.1571 -27.644339 -3.6673677 18.118788 2.8651536 14.208831 16.884727 -19.208338 -0.50356835 6.7740016 4.3047476 -9.515407 5.9260097 1.7408526 -37.69266 14.300505 -23.05969 -19.929289 -18.430532 -23.284842 -17.548323 11.178664 4.788244 21.109755 -10.211479 -16.24697 0.919791 -2.1857274 2.9894679 18.73952 22.253222 10.888483 0.5188838 25.436646 -1.5082073 7.5054746 -13.556644 -4.324584 -5.4734936 -8.492021 -23.834318 -0.044286907 5.2172856 2.4701073 -2.367524 13.911926 23.23296 1.7926915 14.219895 13.931349 20.55658 -8.835128 4.20156 -1.2862412 -7.256036 -14.36223 2.571757 -18.160086 12.919149 23.471441 -1.3014288 -0.4670781 5.093099 0.964859 6.0025845 3.1619036 -0.039794207 5.940525 -22.907858 12.869793 -1.6727822 3.1554408 -17.61313 11.891896 6.1569676 6.9719496 -12.403413 -10.026699 -0.24924313 12.807082 3.0623288 -3.6595578 14.968214 8.266067 22.989628 -13.128064 -2.3400056 1.3409727 9.552442 3.018632 -4.988195 -0.3530069 14.590574 -2.78986 8.377572 7.7721987 13.072796 12.227895 -14.4451475 -2.7058392 -4.800817 0.1874637 1.4422748 2.4988396 8.559656 26.604397 -20.446398 -1.252557 -15.430275 -3.052617 14.66024 -4.4077578 -3.725197 4.4802017 16.823935 18.608658 22.887455 2.1570315 -30.131557 -1.0344458 12.680209 -27.988665 31.554935 20.75403 -3.1579235 22.629667 19.403057 -2.263666 -20.043001 21.553621 30.338215 -1.2981017 10.104259 1.8832842 34.134007 14.860845 -5.9121294 -4.6781306 4.728415 19.343878 33.251648 -30.51141 -9.730456 31.14236 -27.228073 5.224313 17.830366 0.14054121 -26.95331 6.073812 -10.355503 7.925465 23.5811 26.170671 30.838976 -11.622115 -18.535963 2.1561642 -25.647766 -13.673921 12.068483 -9.71668 33.888622 16.047213 -17.680279 1.5115494 8.286573 17.142687 11.263644 -6.141835 -0.3945353 -7.011233 32.187798 13.09286 -9.990285 -12.535531 2.0520277 -2.0402966 -9.654188 -0.2912872 19.74783 4.6299706 -2.6383696 -4.2383537 6.56906 3.770132 16.642008 18.463928 1.4029074 -5.841898 -4.9346337 8.749641 2.7837133 0.33733702 0.025007058 -1.6820581 -11.350749 -10.469456 14.337452 17.285986 3.8036647 -1.498093 2.7092295 -2.7777145 12.1277275 13.851131 3.184494 3.4597373 3.0528693 -0.82726794 1.0072775 12.138361 -10.886591 7.6349363 17.140461 -4.0358706 -6.1033483 -5.9051905 -10.087991 11.096872 -26.863077 -9.419273 -9.078727 2.4323428 -2.3613007 3.1768658 -0.44691688 13.657233 -10.293176 -7.0200424 -0.024152935 1.9663258 23.089739 -3.1887927 -5.8686314 -4.388604 5.1240344 -1.5766525 1.0562627 -6.250657 14.401817 -0.03476826 2.5616276 -11.010936 -6.315098 2.9283943 17.126835 7.2174463 4.185282 2.868489 -2.3933065 6.3416986 7.0299773 -24.963642 -8.79296 -3.7463748 -2.6252866 -11.927796 -4.953684 -4.9711776 9.529223 -3.9026175 9.379488 -1.3581142 13.565945 -8.4759035 -2.2500165 3.169686 12.092488 -1.5696146 22.843914 11.590348 -6.096103 -15.777731 4.266816 -0.44317544 -0.91117454 -7.7494526 -9.536063 -0.1151495 17.663353 -8.183135 0.4908147 -6.163252 12.65938 -2.0754008 18.623089 -3.2366126 18.63187 -6.6908917 3.4095075 -22.148863 0.7506361 7.49839 9.626871 9.664967	2-hydroxyhexadecanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxypalmitic acid. It is a long-chain fatty acyl-CoA, a hydroxy fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 2-hydroxyhexadecanoic acid. It is a conjugate acid of a 2-hydroxypalmitoyl-CoA(4-).
15816	0.21512471 2.146194 -0.5661173 -3.8437922 -0.16812383 -3.7831855 -0.3471154 3.7813673 -2.3604555 1.5758948 1.2137241 -4.9627666 0.28286406 -1.9645203 -1.1840355 -3.1387818 0.5234252 2.0505288 -5.333795 0.89800656 -2.6449375 -2.9244874 -0.5359833 -7.4323416 -0.99261135 3.8942556 0.9351296 4.2131968 -3.464407 -4.04075 -0.92826587 -2.606286 1.3261985 4.849263 2.4966128 4.026035 -2.429442 8.045111 -0.31537768 5.6056075 -2.5936375 -2.57621 0.14080554 -1.0765445 -6.8141484 0.35046643 -1.3371818 2.0045981 -1.1185617 3.763098 3.4576752 2.1218762 3.0340185 4.7411327 2.5111256 -2.5615659 0.6128772 -0.864613 0.9261685 -1.9516187 -0.16249865 -6.0624313 1.2625655 6.469731 0.8360677 0.3549369 0.48641756 0.016035825 2.342656 -0.85548484 1.3887955 0.9684688 -2.77296 2.474575 -1.3570696 -1.6228753 -1.3649392 2.2908082 0.81605536 1.3345175 -3.4126287 -3.206272 -0.3853105 3.8429282 1.6614323 -0.96403724 -0.013639085 2.8776178 5.1229615 -2.8039522 0.42679572 3.8487816 2.912246 1.1113962 0.5298215 -0.5505793 0.84649706 -1.1892815 1.2313365 2.6585603 2.3663201 1.3358462 -3.6639078 -1.7874515 -4.6439157 2.6350546 -0.65945405 0.53405243 1.7097737 4.4626036 -2.0539236 2.9103885 -4.526278 -1.1564449 -0.19410944 -0.98080516 0.7390813 2.6786458 1.8250709 5.5341616 4.729069 2.009262 -4.204796 -1.0469947 1.337324 -6.259225 3.8390832 5.4063573 -0.12657133 2.3823447 5.663422 -3.003335 -2.565091 1.6390548 4.0547514 -0.94664603 2.0548975 1.6946437 9.762813 -0.0032157302 -3.4749846 0.75452775 0.34728378 3.9380362 6.632009 -9.231843 -4.000118 5.663911 -4.358667 1.5632638 2.0102704 -0.9780895 -5.11077 1.4945072 -2.226947 2.196844 5.0972667 5.969096 8.529096 -0.5986461 -7.568286 1.3100071 -2.833044 -3.869783 3.0343332 -1.2454226 5.3887014 5.1593485 -3.2000751 3.5761995 2.117404 3.6433964 0.83076036 0.7957911 -1.2012998 -0.37572473 8.396093 3.5829527 -6.368173 -6.343386 2.070485 -1.0857658 -4.0762734 1.7416503 4.9141097 3.155005 -2.7518497 0.41222674 2.351264 5.089185 3.8314612 6.5911527 -0.6356 -1.0613015 -1.5964869 1.1357508 2.2378044 4.3458257 3.2047708 -0.32505435 -5.5981874 -0.20501387 1.8489442 3.6392846 -0.48487785 -4.4872646 1.491812 0.7448068 1.0860257 1.2975976 -1.1270235 0.95177937 2.3794332 -5.453323 3.2231658 -1.7164454 -5.622685 -2.1757896 5.8439384 -1.4700439 -1.9276204 4.100595 -4.3011074 4.198155 -9.668759 1.1174936 -2.2393618 2.692855 -4.228109 3.736926 0.12455326 0.9110838 -4.2842584 -2.662614 -0.058974896 1.0441465 6.252254 0.56724185 -2.9936693 0.29688323 -0.35735783 -1.3878936 0.1172187 -0.3659189 1.7020773 -0.9187707 1.5770435 -1.1681303 -3.104677 2.53897 5.011251 -0.59346783 -2.3286293 1.2389063 0.21624097 -1.4317153 4.7684965 -4.0129347 -3.539478 -3.2582896 0.9017649 -4.8943367 -0.22332032 -1.7262739 1.304686 0.22399867 1.3139595 -4.2197323 3.676623 -2.92602 -3.6782494 -0.48453793 3.1770833 3.0573652 0.6679637 5.6231103 -3.2257814 -2.5041397 1.1313865 -2.656794 -4.274236 0.28123614 0.5222995 -2.449405 4.101323 0.6412531 0.67548 -0.03530398 4.4467936 2.2058637 6.389665 -0.43241656 3.7684166 -0.3914896 0.87279105 -4.747633 3.1820598 -0.7955957 4.7926693 3.8329482	Undecanedioic acid is an alpha,omega-dicarboxylic acid that is nonane with two carboxylic acid groups at positions C-1 and C-9. It has a role as a metabolite. It is a conjugate acid of an undecanedioic acid anion.
6327897	-0.7915687 3.1419797 -0.4158694 -0.9187029 -1.0684642 -2.8927627 -1.8634121 1.4104779 -2.8020694 1.5549414 2.707665 -1.6182809 1.3708299 1.3574413 2.074892 -1.6792021 0.04218865 -0.3611809 -4.0950723 2.7963324 -2.9404824 -0.20194528 -0.44601437 -2.478064 -1.3151728 -0.27877998 -1.2551996 2.6107564 -0.64001125 -3.0875807 -1.981064 -0.48173457 1.1654949 1.5052898 0.12486021 1.7665888 1.0672328 0.9160337 1.0271628 0.70150673 -2.2519512 1.2913836 1.3362917 -1.4317296 -1.684928 -0.8767385 3.7325923 -2.0533385 -1.7492344 -0.17599937 4.408745 0.25017887 1.1504619 0.96727216 -0.36868745 0.3563206 -1.5207187 -2.3868973 -3.0256877 0.15742318 0.2448976 -0.069459684 -0.3078553 1.2698629 -0.7970784 2.1302903 -0.7079798 -0.5354779 -0.86367154 1.3237313 -0.01724109 2.4213629 -1.5353351 0.9788882 -1.1471132 -0.6725446 -1.7814792 2.3193452 0.9002328 2.7042332 0.9497664 -1.6703391 0.72109836 0.36101267 -1.5083393 -1.70085 0.88703525 -1.2005004 3.4065654 -0.06397635 -0.2251594 -3.8925672 0.3678511 0.87280643 0.33660835 0.60979724 0.4936031 -1.3658746 -2.9185596 -0.20158327 -0.5501575 -0.65026516 -1.8104494 -0.9835561 0.95343965 0.046781316 0.6053268 -1.820282 0.49331033 1.3024659 -0.39041734 -2.2406666 -2.0097833 -0.73800576 1.3650675 -0.46232694 1.1290015 0.010110356 0.47527027 1.1730666 -0.40862948 -0.62621146 -2.6102312 -0.8701236 2.7229362 -2.9579995 1.5018375 2.493286 0.7522301 -0.17763668 2.4753907 -0.28243467 -3.0567484 0.5221056 2.1239748 1.6069212 -0.5666486 -2.8702621 0.12609509 0.9247777 -0.49264514 1.2460569 0.13208027 2.0438738 5.8248034 -2.77059 -0.8927365 1.1481007 -0.9852556 0.7613099 4.653186 -2.925173 -4.792254 0.51770365 -0.69186634 1.0714523 1.5037374 -0.10054207 0.30569476 -3.2267404 -0.28592107 -0.35723346 -2.1518514 0.08808183 1.8455076 -1.9258046 5.762856 2.4150655 -2.1249688 -1.2243026 -0.1278976 -0.9949617 2.7111676 -0.067710966 2.419151 -1.9655867 2.74218 -0.43441576 -2.776701 -0.40172625 2.9006317 0.20076305 -2.8132546 -0.52778214 0.954949 1.1761664 -3.9805605 1.556771 -0.99084616 -0.19561763 3.4344356 -0.019502286 0.4589691 -1.5214294 -1.9698579 -0.5559142 2.7325902 0.06373136 -0.11522 -0.21909004 -0.34788468 -4.171906 1.7954775 1.8982291 0.5602292 -0.23297553 0.24637303 -0.9098242 2.4688156 2.00998 -0.5814353 3.3894267 1.1618526 1.2476357 3.3036337 0.35455447 -2.6300118 2.0700638 1.0409613 -0.53047496 2.0278876 -4.4634733 -1.9117445 -1.0761184 -4.1193175 -0.032379583 2.5588927 -0.8984539 0.18888257 -1.0020368 1.6958394 4.8384156 1.3975276 -0.26555997 -1.0296404 -0.6647795 -2.0965147 0.29173765 0.18727127 -0.5980979 0.09241132 -2.6240652 -1.5861841 0.5853471 -1.2343127 -1.7983711 1.4003756 -0.82727253 -3.2492561 0.9893403 0.30098438 2.6473436 3.0085273 0.11112262 -1.3678551 0.3987923 1.0453757 -2.207301 0.075222194 -2.0370436 -1.0150764 -0.5464517 -3.033244 0.86249775 -2.0374134 -1.8800216 -1.2570415 0.43699744 1.1146537 1.8015428 0.56615984 -0.3762942 0.99211025 3.291062 4.877363 -2.0936558 1.7972999 2.099753 0.06496395 -1.2364964 -2.0637326 -4.0736322 -3.700893 2.9966226 2.5868526 -1.2577028 1.7919129 -0.2888033 1.6796135 0.61904776 1.8886557 0.2604413 2.8298535 -1.6762359 1.8210185 -1.1332369 0.07188612 0.72663796 1.1386769 1.412245	Phenyl hydrogen phosphonate is an aryl phosphate resulting from the formal condensation of phosphonic acid with 1 mol eq. of phenol It has a role as a chromogenic compound. It derives from a phenol.
72880	0.47015306 2.4069102 -1.4592875 -0.47926462 1.0349681 -0.99155325 -3.4720707 0.045700446 -2.327026 1.5788428 -0.3765234 -0.24775428 1.4705582 1.6568412 -0.24973617 -1.4900322 1.5363657 1.8926709 -2.9913094 1.7325394 0.79670787 0.6564212 -0.6976847 -2.677919 -0.7867463 0.32667524 -0.9009834 1.9772078 -0.9622202 -2.2697196 -0.32945305 0.67695016 0.4544536 1.375487 1.079704 0.27676916 0.9225941 0.96171784 -0.5406217 -1.0026617 -0.6626621 -0.11184879 1.1738158 0.015919045 -2.305813 -0.82358265 3.0958989 -2.1217694 -0.6591784 -2.0956187 2.4675963 1.2285006 1.8717464 1.0513434 -2.7251883 -0.654913 0.23811746 -2.032769 -1.0669817 -1.7054043 -1.1447688 -1.5587952 0.93555415 2.969701 -0.36781198 1.6003313 -1.0465875 -0.753714 -1.3503727 1.7013997 0.3738701 3.0002837 -2.1399093 -0.91225433 -3.0322938 -0.28758636 -2.224068 0.82865053 2.5355082 3.0912228 1.3468249 -0.5198197 0.34253725 2.7979977 -2.1451187 -0.16482842 1.9498025 -0.13825901 3.8340666 0.41705966 -2.4906805 -3.5134876 -1.3210902 1.0489321 0.12341249 0.38099602 0.085280195 -0.6145559 -1.4474045 1.3066047 1.1619606 -1.8153028 -1.0114686 -0.7819998 -0.24708474 0.97029924 0.6265512 -0.8492373 -0.1046682 1.5418607 -0.2227455 -1.71856 -2.8475716 -2.3385289 0.9547937 -0.7995387 1.6737802 1.1892719 -1.2900412 2.5965476 1.758231 -3.0362525 -0.7186947 0.83006597 3.0700443 -2.830415 3.1094027 0.95592606 1.2033176 1.6578622 2.2285106 -1.5271558 -2.4694862 0.99060655 2.7684708 -0.66539574 -1.2722732 -2.2376404 -0.4224481 1.1422095 -1.5887367 1.481338 2.435464 0.5697 3.2425022 -2.8782854 -1.9578583 2.032772 -4.402564 0.90198714 2.9034548 -2.5856922 -1.6300159 1.3418517 -0.20174472 -0.46542177 -0.14973187 1.1265157 0.058616873 -2.3670166 0.8364997 -0.10974245 -2.1395757 -0.3596253 0.5504477 -1.6193137 3.9925022 1.6960166 1.2816405 -1.8500111 -1.7289175 -0.76675546 3.6971378 -1.1420591 1.940893 -2.409363 2.4708686 -0.7854785 -3.8245342 -1.1546524 3.1249776 0.28179008 -0.040917024 -2.3487568 2.1988394 0.6642892 -2.9432888 1.0002397 -0.43908134 -0.37562123 5.703294 -0.55680126 -0.92529136 -1.2862431 -1.7844768 -1.7688533 0.78413385 0.7462283 0.79027474 -0.78034914 1.7485553 -3.836878 1.6244203 0.021045923 0.66335905 -0.46903706 -0.24887848 -1.0256151 2.442094 -0.08827936 0.27390194 3.9588408 1.4281417 0.68410975 2.687559 1.8790509 -1.5793612 2.1957307 0.46647254 -0.95552915 2.0613368 -2.1003416 -1.1533966 -2.3845634 -2.8651505 1.0554695 1.2885782 -1.163885 0.13843086 0.012687683 0.44831765 3.160036 0.2760417 -0.4904183 -0.8328233 0.66782963 -1.7791708 0.34369206 0.47665644 -0.28087094 1.6634405 -3.408775 -0.53237796 -0.15003422 -0.3126559 -0.16768911 1.5331293 -0.52008885 -1.8605509 2.3558214 0.42412484 2.6608934 2.4186704 -0.44686115 -1.3687775 -0.05933427 2.3199525 -2.175854 0.97583705 -3.085239 -0.94794554 -0.64067316 -2.7190933 -0.49119744 -0.0597108 -1.4936336 0.9664041 1.7169101 0.9588467 0.9533478 0.18104258 0.15022966 1.5432259 4.5564785 3.913672 -1.9905041 0.9628267 3.5349393 -1.516532 -0.79955566 -2.678628 -3.0948973 -3.4462197 1.2930236 0.59703374 0.021868166 1.7694912 -0.63537705 0.37336004 -0.18634433 1.9195075 1.4975022 2.288107 -0.20934212 0.65631646 -3.0155249 -0.2386938 2.6698642 1.7747339 1.1297617	2-thienylacetonitrile is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-thienyl group. It is a nitrile and a member of thiophenes. It derives from an acetonitrile.
8881	0.44474524 1.5956608 -0.61863595 -0.4732132 1.5217621 0.059219778 -2.2517333 -0.22112592 -2.1530035 0.63564914 2.8937418 -0.7382393 -0.84621257 -1.0582108 -0.4023906 0.33076105 -0.2488006 0.4476952 -2.8273094 0.7655971 -1.6432172 -1.6747016 -1.2944585 -1.2011766 -0.767244 1.8109052 -1.439581 1.7918993 1.174469 -1.1398886 -0.9516502 -1.7228653 1.0072521 1.7597173 0.5991028 1.2328604 -0.37641868 2.5205445 0.3489932 0.28317064 -1.7674606 -2.7359703 0.3138184 -1.039469 -0.49777412 0.07324363 0.34297103 -1.8422884 -0.8953006 0.4597934 0.36483 0.0880454 2.352585 0.88405055 2.0221152 1.4516395 -0.9465322 -0.16130042 -1.6082145 -0.38738146 -0.29763085 -0.30316857 1.5988568 2.4754875 1.06958 0.8608359 0.49207905 -0.38281664 0.44606423 0.30726492 -0.025041692 1.5567638 -0.07503579 0.23123759 -0.16818899 0.04631406 1.7397983 0.75155574 1.711952 0.472231 -0.16117647 -0.08070659 0.33883202 0.2393318 0.02833549 -1.3008915 1.0376529 1.7616965 3.016512 0.37747872 0.9168983 1.184273 0.32332832 -0.1488781 -1.9335177 1.0814923 -1.4668002 0.57980686 0.7618934 0.85774386 2.1339054 0.38307327 -1.7538556 -1.0602611 -0.9250822 0.8276965 0.045761183 -0.015644327 -0.03807257 2.903368 -0.86688524 -1.6001976 -0.8359803 -0.44154194 -0.30214095 0.022993714 0.010795411 1.1573807 -1.0846643 0.77322876 1.4615095 -1.143553 -1.823447 -0.45627487 0.36067176 -2.4023962 1.5514518 0.91298544 0.6577089 1.5377909 2.310503 -2.383364 -1.8112171 3.3739123 1.2338645 1.3044518 1.8397418 0.21383387 2.1512272 -1.1446139 -0.18472698 0.59093755 0.45806113 -0.2817834 -0.16462237 -2.9932106 -0.9024873 2.2928872 -1.6846573 -0.034324214 -0.16950047 0.20318733 0.27904004 -0.6835934 -0.29169667 0.34207904 2.533012 -0.2093532 0.26117402 0.52853966 -0.9918177 0.023289375 -2.2268922 -1.8407799 0.20782071 -0.6469797 2.543955 1.558697 -2.0886154 1.2388115 0.14655896 0.36592853 0.73250335 -0.68125105 0.55098665 -1.9776968 1.7162061 -0.7689619 -2.3176544 -1.8231472 0.7023209 1.7571253 -1.4018106 -0.3042524 1.5435019 1.2866434 -1.3206434 1.2295434 0.053608164 0.5904308 1.5676651 2.0384521 -0.4084329 0.14303029 -0.8851927 0.054845143 1.193812 0.084101975 -0.08134593 -0.22660953 -0.65639746 -1.6757128 1.0444115 0.63040555 1.0289428 -1.2535872 -0.56529856 1.2011834 -0.86918414 0.42068595 -2.40348 1.3200158 2.350024 -2.7000332 1.7631655 -0.9668355 -1.7185338 -1.7743653 -0.25465846 0.6391246 0.66865283 -0.45561373 -0.9278835 0.70895934 -1.5055822 -0.35011154 0.027956516 -2.4077199 0.3624614 -0.30079284 0.8375923 -0.25291756 0.11923513 0.23447132 0.48728552 1.4721916 1.9769664 0.116128 -1.6010127 1.8895811 0.06219445 0.0582119 0.014939293 1.6086978 -1.0252677 -1.1378284 1.6672044 0.85435057 -1.5709828 0.36856326 0.9896835 0.13851865 0.28915465 0.15707342 -0.78661454 -2.0666885 1.2692426 0.21410178 -0.4432483 -0.74287874 1.2933176 0.385373 0.6570853 -0.06467218 0.6862123 -1.0557342 -0.25956017 -1.5205232 1.5411456 -0.30414003 -1.0642545 -0.92181766 1.2034432 0.21176937 2.6578662 -0.669027 -0.7868953 -0.1616502 -0.6499092 -0.42624635 -1.7300385 -1.957034 -0.5762306 -0.030696033 1.0636255 1.0092285 0.7901064 -0.8042546 0.12014732 0.28094023 0.9756978 1.4946498 0.40310115 -1.6227713 2.3039215 0.44083047 1.6154671 2.2913423 0.73926365 0.3536998	1,3-dichloropropane is a chloroalkane that is propane in which a hydrogen from each of the terminal methyl groups has been replaced by a chlorine. It has a role as an environmental contaminant and a nematicide. It is a chloroalkane and a chlorohydrocarbon.
72551484	-1.9852837 6.8541393 -2.4517574 -5.388196 4.022211 -15.574529 -9.281659 4.1309156 -7.3904705 4.432556 13.162967 -13.321367 4.5231123 15.70579 11.927717 -0.027570551 6.3063755 1.0643518 -16.883167 8.076181 -6.1069126 -9.185129 1.1278194 -12.5974045 2.4728823 1.5088444 1.3745328 13.348381 -4.124362 -3.525022 -0.28108525 -4.054543 6.193884 5.646957 0.56827825 4.2805147 4.8581285 2.8272507 -0.31624177 -3.6178098 -5.26758 2.9422836 2.046763 -9.403739 2.8528888 -5.3436418 12.851549 -6.4881926 1.6189253 9.522212 10.303118 0.95424604 3.658157 3.4454632 -3.0470166 2.6838355 -12.588984 -5.5864453 -3.4792953 -1.3555901 -6.0860085 -1.4628195 -3.3566062 2.042548 0.98604226 -1.935951 0.7789915 0.9122764 -2.9999933 2.8445477 5.2927585 1.7824283 -0.41775885 2.45675 -3.4689462 -7.6122513 -12.219021 16.324726 13.269364 9.52483 5.703107 -5.7298017 0.42265242 -2.122404 -0.55048347 -2.9518228 -1.0045775 -6.401056 15.236508 -6.1013575 -0.34586513 -12.454977 -0.98108554 -0.39340353 0.98872197 0.061628893 2.233678 1.5213062 -12.313446 -0.08236526 1.2414086 -11.28997 -11.868897 -2.246706 9.581158 3.9104702 -1.4234492 -7.73241 5.432948 -2.1705577 -6.43472 -4.7663603 -4.165394 -4.1211386 12.5986805 -7.9482965 4.645385 -1.3388734 2.8898704 11.491956 5.6770372 -1.0453992 -6.9066963 -4.2843595 15.419199 -13.146524 6.5863733 11.516126 -4.6706944 2.6108785 3.9132168 1.1482868 -12.481182 -2.8699932 14.188624 9.347043 -2.9309084 -8.268503 4.543349 10.437848 -3.5394378 -0.06391674 -0.2392295 6.8208 17.371351 -12.319613 -2.3125217 0.99599695 -12.192191 2.490605 14.874996 -6.720478 -21.986095 4.356761 -4.886378 3.2828836 7.8811226 -0.33428442 -0.6125317 -14.413939 -3.46751 -0.27256358 -0.5027449 -5.400357 12.819526 -2.2342994 17.268011 7.018666 -4.0636616 -10.357301 -2.5641263 3.094164 11.728225 -2.811539 3.6262946 -3.4275908 6.2369695 -0.7228407 -7.321524 6.918837 8.238846 -1.9851419 -15.923734 -6.7839212 6.3514714 -2.4092772 -9.57899 0.029150426 -2.68523 2.4227648 9.438086 -3.0180972 0.84679323 0.9542396 -10.352822 -1.032442 9.375995 -3.5008297 -1.5076824 -1.934298 6.1419854 -15.317185 3.8515851 4.1750937 0.8542603 -2.6020374 -2.1707623 -5.7812047 10.226768 3.7019606 -0.9128789 10.819184 2.7529335 -3.4475427 6.5671916 2.6320007 -0.65208435 4.2292333 -1.7375263 -7.7362394 4.4970684 -14.655416 -11.738499 -4.02839 -9.701275 -1.6785204 8.046665 -4.549 0.3435108 -5.799489 8.108588 16.200779 6.4657907 -3.2558274 -7.349887 -1.5766705 -6.753095 2.4254158 0.18782935 -6.3110304 -0.30296364 -8.464656 -6.2833614 0.9113645 2.188331 -2.3772383 1.566182 -0.9729456 -4.8041873 3.211153 2.8338385 14.3937435 2.3788126 2.821962 -6.225474 -1.5209887 6.3682704 -8.038301 -2.2183483 -9.610265 -1.6424966 -8.541449 -9.77398 4.328199 -15.238558 -0.33256495 0.18764226 1.5018361 1.0481988 8.344259 3.1702185 -5.5481305 -0.9275942 15.482279 13.629537 -4.6269975 7.04045 11.075818 3.4901521 0.07625173 -14.695164 -10.5513315 -7.5789595 12.226047 9.068363 -7.807866 5.8607135 -1.5249089 11.602491 3.4185128 -0.56642944 1.1372974 10.47448 -1.3651575 3.3987803 -8.605012 6.4452634 -5.6247396 3.1949368 6.5460744	(2S,3R)-trans-epsilon-viniferin is a stilbenoid that is the (2S,3R)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2R,3S)-trans-epsilon-viniferin.
18541934	1.8679335 3.1414654 1.8933043 -6.567047 0.755172 -4.785591 -2.2965713 4.6859384 -4.8896923 3.9034064 5.386045 -7.2350836 1.3482612 -2.376739 -0.71764445 -3.3072636 -0.25679544 4.8199434 -8.1743 0.43821174 -3.942906 -3.444023 -0.21629831 -12.636626 -2.7975974 6.9800854 1.4571096 9.039248 -5.203506 -4.6899533 0.49309996 -3.8105803 -0.3432008 5.135872 7.4407067 5.699932 -4.055844 12.125767 -1.8634508 6.154875 -1.8551186 -7.5745144 -0.5302957 -1.288509 -8.060796 0.99798995 -2.2690735 2.6236234 -1.0181613 5.48207 5.5474043 3.3841512 4.3688107 4.442285 3.2659013 -6.213415 0.23388341 0.36356893 1.5054853 -3.2581034 -1.4574451 -8.195372 0.52358913 10.258979 4.267884 0.32196853 -0.5885267 -0.2824088 3.0723958 -3.6349223 1.1900644 -1.4212192 -3.829647 4.6686597 -2.2410088 -0.24809971 -1.8508885 6.256763 2.027706 1.5785627 -6.04684 -2.0868208 0.25756696 6.1361494 1.9590453 -0.51003265 0.5284639 2.054836 9.933958 -5.050968 1.9157305 4.881634 5.9958096 -0.8459436 0.21301585 -2.026219 0.4338249 -0.8915881 2.8112202 6.627793 4.7785063 3.6127331 -5.1068645 -0.89133304 -6.8911147 5.0073853 1.2109824 2.1936674 4.291786 7.0177646 -3.7674627 5.0715604 -7.5056973 -3.031208 2.0219162 -1.9404124 -2.3186655 4.78677 4.846598 9.698597 10.342479 3.212451 -4.700394 -0.6155855 3.5426815 -12.549971 6.286655 9.334869 -1.0735618 5.1150284 8.631108 -7.0259995 -4.2228556 3.3655956 6.2566032 -2.0470176 4.3819103 1.5261331 12.455758 0.3871583 -5.785309 1.8416137 1.1388781 4.3212967 9.472738 -13.899281 -6.047307 9.934199 -7.0670595 1.0084419 2.6199427 -1.0221877 -5.3584642 2.6714156 -3.834543 3.7931924 4.8512797 8.595203 13.140376 -0.8671504 -8.978345 2.3201022 -3.919275 -6.114956 6.593685 1.273456 5.4997573 9.200382 -3.639688 5.861113 3.0627651 7.5196195 -0.72353524 0.8802494 -2.4506285 -0.3951391 11.654249 4.111005 -10.542897 -10.112351 1.0294906 -0.28675932 -5.3035793 0.7666544 5.936872 3.9301293 -2.1920266 -0.042168617 3.9420037 6.9117155 3.084354 10.6136465 -1.906491 0.07617426 -0.19973275 3.284871 2.54082 5.0008035 5.2136626 1.6941626 -5.856445 -0.2897277 3.3813307 3.5244637 1.4059905 -7.6004167 1.2831572 -1.0524555 0.76095194 -0.50531274 -3.4756107 0.4430835 4.9328737 -8.718014 1.6306932 -2.3211772 -5.9200354 -2.1415913 7.6002946 -3.7617028 -2.8994873 6.109018 -5.5756006 4.771051 -14.802684 2.5320237 -5.0949078 1.2202824 -4.546564 6.676935 0.07505594 2.0610952 -4.641617 -2.878322 -0.5786511 -0.69313574 8.922763 -0.12471649 -5.0409946 0.29442415 -1.7135959 -3.541792 1.8284754 -2.11497 2.7741938 3.7524416 1.461286 -2.1467628 -4.0307884 6.8741183 6.1042123 -0.78111076 -1.2479414 2.5125067 1.3820426 -3.5413065 6.091304 -7.2578664 -6.2989507 -4.3124466 0.5012043 -5.793806 -1.0452987 -3.588564 3.5584004 0.18414113 3.495419 -5.5810347 6.26079 -3.143458 -5.2039433 -2.9712536 1.2619426 2.8831575 0.08711401 10.73162 -3.6694145 -3.6155882 5.3723702 -4.1571198 -5.926215 0.5019551 -2.2935586 -2.8727028 6.4821563 2.9829109 1.244197 -0.54344416 5.740393 6.2240057 6.114574 1.170701 3.9433746 0.10121076 2.6969476 -5.5456085 5.1017356 -0.48071936 4.7063737 4.9505877	(2E)-18-hydroxyoctadec-2-enoic acid is an omega-hydroxy fatty acid that is trans-octadec-2-enoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-octadec-2-enoic acid.
439925	-0.54895926 1.5830944 -1.0496442 -2.9783378 0.122765064 -2.9400225 0.2852329 2.7816787 -1.3836739 0.61409736 1.3116375 -3.4493725 0.7870606 -2.5286272 -1.251433 -2.204171 -0.37007806 -0.761853 -4.5168085 2.7574203 -2.9374757 -4.5817466 -2.2504725 -3.518328 -1.0735705 1.4896542 1.6395252 0.7003916 -2.1978889 -4.6728997 0.07312231 -1.9722534 1.4298663 4.2201433 1.7435117 3.0490718 -0.8859224 3.5688376 0.8770141 3.7972531 -1.4233749 0.46302906 -0.78746265 -0.5492288 -3.6248198 0.73539877 -0.40934765 1.1533039 -2.0282679 3.138874 2.5840786 0.40317285 0.8323162 2.0895271 2.3038898 0.09676036 1.2801956 0.5844576 -0.019669779 -1.6003848 -0.04068634 -2.0718079 3.7801368 3.5477903 -2.486003 2.4652238 1.9403108 1.0883347 0.05288151 1.3514442 1.0447874 2.4194384 -3.7913072 0.37782502 -2.4312909 -0.8280056 -1.9346099 0.064459406 0.56580615 3.2886448 -3.5640562 -2.2075038 -1.0866479 3.0505672 2.0500152 -2.5242438 -0.4262112 1.8194001 2.5581238 0.64391094 -1.128689 1.1811622 -0.25748664 3.6345475 -0.11930804 1.1923689 1.2032397 -0.9656811 -1.2943687 0.55905074 1.7859058 1.0256689 -1.8837838 -1.6816952 -1.2274915 -0.8076342 -1.2248585 -0.85744894 -0.60637146 1.8469806 -1.9582585 -1.2378153 -3.3324919 0.35944104 0.09502178 -1.0868375 1.6016014 2.265489 0.66645175 2.873953 0.86943436 0.11432057 -2.286305 -1.0480614 0.9237907 -1.9774477 4.3178625 3.331229 -0.683363 1.0504452 3.800173 0.25552458 -2.4036455 3.225675 2.3471518 -0.88692313 -1.3131238 0.08055544 7.006168 0.04772228 -0.31769723 -0.06740379 0.60745287 2.5122561 4.248251 -5.3958406 -1.9924135 3.2487135 -2.5618079 1.0867286 0.7946123 -0.6253557 -3.1546705 1.5332239 0.2748749 0.40742102 3.9993405 2.2421274 3.2302837 -1.215125 -4.4488454 0.05397613 -1.9783177 -2.2405968 1.2708476 -2.7958276 4.6837945 3.1376288 -2.778695 -0.3877859 -0.13434394 1.9454219 1.6805766 0.39520317 -0.36121148 -1.1984915 5.965664 3.4595675 -4.051654 -4.8250203 2.2804573 -1.4246655 -2.8063443 1.4304171 3.1280203 2.0131865 -1.9488077 0.04347474 1.1509765 2.009541 3.5547545 3.0990748 0.6622414 -2.0681205 -1.1074115 0.4241304 1.0830421 1.7347093 1.1626356 -1.4057965 -3.406939 -0.86297345 1.5237305 2.3042169 -1.1910148 -1.5903503 1.7988459 1.3223271 1.911997 2.0141666 0.45684785 0.91276723 0.22622994 -0.63719815 1.9684916 0.8677782 -3.5647645 -0.3908881 2.4792674 0.12745544 -0.56654644 1.9749892 -2.7740185 1.8810537 -5.1276593 0.4749745 -1.2001163 1.7263422 -2.9220548 2.2347686 -0.567997 2.3226833 -3.7730994 -2.1322634 1.2318509 1.3224157 1.6524835 -0.46726418 -0.5169016 -0.76739573 0.9714649 0.9884061 0.60701144 -0.5589297 0.4582484 -2.167462 -0.2859704 -1.0097541 -1.99359 1.0395745 2.9976435 1.3511426 -0.27428243 1.1611634 -1.706645 0.050496317 3.42455 -2.7451494 0.40100464 -0.52974814 0.20619288 -3.0533376 -0.7600898 -0.73370063 1.2141925 0.50520635 2.2879055 0.87276125 3.2417138 -1.7602277 -1.2789927 -0.004194692 2.4869926 2.2142427 2.618067 -0.57005465 -0.6699411 0.057893023 -0.31620717 -0.6411875 -3.658914 -0.40618986 0.5782084 0.46594352 3.7991753 -1.2304475 0.7745417 0.96503085 2.452948 -0.5092551 5.7977953 -1.5172474 2.7398238 -1.5594398 -1.121013 -4.206435 0.6930451 0.78706574 2.4481845 2.1448636	N(5)-methyl-L-glutamine is an N(5)-alkylglutamine where the alkyl group is specified as methyl. It is a N(5)-alkyl-L-glutamine and a N-methyl-amino acid. It is a tautomer of a N(5)-methyl-L-glutamine zwitterion.
70698307	-18.594772 20.693459 -23.646196 8.818585 1.4446179 -20.800758 -16.220314 4.8729773 -11.0655 8.235009 -3.4901881 -32.477825 0.44144726 16.874187 -4.0577445 -4.128306 6.0568285 13.021487 -34.445812 8.27025 -21.170074 -11.796716 -10.353522 -25.896637 -9.5819025 11.607192 -0.64830136 28.665255 -16.887798 -18.593737 -9.658339 -13.154084 11.145915 15.9607725 13.74615 9.886763 -9.43079 -0.9228303 -12.211275 7.7536187 3.8940299 2.5760655 -4.8826 -10.046398 -26.241491 -18.314459 13.030724 14.157092 6.472116 16.445438 10.703816 -2.5825138 11.403252 15.219246 -7.803749 -10.197237 -1.4068092 -13.784844 -13.314527 -6.569323 -8.921013 6.2429924 3.4617493 15.576474 -11.760497 1.5235536 11.306908 21.47275 1.5690873 -1.2092073 -3.8007722 22.821075 -19.638231 -15.099834 5.7134166 -13.493887 -23.010597 31.42295 24.4435 35.33701 10.684024 -18.003653 6.2554927 27.021301 -4.9613476 1.1019349 19.738014 -6.2402744 32.98195 -18.628168 -4.249883 -13.271643 -0.3009064 5.7486496 -13.83234 18.987097 -2.9226947 1.8681927 -21.98136 -3.5400524 -14.258431 -12.787765 -33.724174 -8.192893 36.307945 -0.8108278 12.388749 -19.333784 -1.1002736 33.391846 -10.21726 -27.15455 -31.252813 -6.9539113 32.73117 -15.567093 24.157814 2.9059124 14.387225 32.86893 8.919026 -4.8238416 -37.099743 -7.4596796 34.32254 -36.975178 41.408806 18.754543 9.053961 29.33664 41.03299 -23.163973 -28.899345 21.374002 41.206657 8.889579 7.060845 -11.091697 20.828644 32.57315 -12.358026 -12.197621 0.23539533 31.803015 42.581734 -13.534217 -8.462127 17.901684 -29.698284 1.8845692 20.006195 -5.042821 -62.98186 1.9673885 -1.8561953 -10.363651 38.430107 4.763032 19.633574 -36.288925 -14.264817 10.495904 -38.341537 -19.115116 15.260189 -20.544558 38.39412 23.411942 -15.398573 -22.668001 -17.119167 12.719647 26.482203 -13.668341 5.4079375 -24.919268 11.146247 27.317965 -21.898062 -3.1491017 19.272194 -3.7371032 -15.484996 -18.362326 29.56771 -16.833427 -12.658564 23.632084 14.9336605 -0.3390892 37.13491 13.685244 7.2028675 -10.926883 -22.533863 11.725735 13.188152 9.102452 -1.8482728 -3.0972152 -1.3990794 -40.48226 18.376171 21.6097 1.8757701 7.9313197 8.736359 -14.974656 9.543056 10.336546 10.720016 21.372944 13.4233 -6.2033033 30.08236 9.337094 -5.0529537 1.9811742 -12.830711 -9.508919 18.674305 -40.776768 -20.495438 -8.599583 -45.45289 -11.181683 10.388209 -18.39083 -6.331834 -8.845265 -0.88204944 19.575352 6.0407944 -4.9533453 -3.372753 -2.9239311 15.646761 -0.91188616 11.772101 -3.2671127 7.410994 -21.694695 -15.490953 3.5235012 -2.584783 -20.644796 8.958562 0.98854256 -4.496072 12.444029 34.961338 18.70051 -8.980396 7.761434 -23.48188 15.305329 24.699772 -33.175056 -1.279042 -19.357246 -7.848296 -22.22699 -36.684048 7.9887924 -25.041122 0.35559547 0.6186692 6.5540686 14.114364 11.152923 1.4642105 -13.324024 -5.7622447 31.952314 31.711487 -18.565912 15.45168 10.960472 -8.730172 -26.090631 -40.66218 -26.638758 -26.060938 17.744408 27.083736 -24.738651 -0.9250722 4.9231343 35.836094 -5.173524 5.434935 -10.254606 38.302578 -9.328091 4.6655436 -17.059834 18.212152 -4.316655 -2.5335162 18.122963	Tyrocidine D is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Trp, L-Asn, L-Gln, L-Trp, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic.
19867397	2.301236 1.6567421 -1.2715267 -1.2983836 -3.3095205 -0.6237695 -0.93412006 -1.3400475 -0.1314674 2.2641463 3.0916066 -3.384776 -0.3993347 4.9947557 0.66484046 0.062016916 2.991943 -1.4513454 -3.3811486 3.0658004 -3.7328196 -2.080782 -3.5131772 -0.8111738 -4.4050703 1.2257386 -0.19962335 7.8267508 -1.0449709 -2.867555 0.94053936 0.50283056 -1.9343386 3.0594046 5.988012 0.45757473 -0.6236659 1.1978322 -1.9352508 0.49753386 -2.0079339 1.1630148 4.303535 -1.3835878 -2.0059588 -1.6108832 1.6651714 -0.70207787 -0.627985 2.2872198 2.9429872 -1.6998658 0.5056174 0.051857904 0.5904929 2.9093208 1.0270545 2.7952347 -0.85490227 -0.91024745 1.9725615 -4.1614146 0.23361555 6.259251 -1.7392331 -1.0200455 1.0283581 1.7393633 0.7787086 -1.6523919 -2.2891676 2.4286065 -3.3547297 -1.5757549 1.4256477 -1.5369474 -0.65822566 5.445364 1.433339 3.1532903 -1.5695236 -0.596056 -0.01566688 3.9922245 1.531904 -3.4309962 1.4936606 -2.2971265 6.607032 -2.707857 0.9779583 -1.8629882 -1.7712082 0.78963196 -0.6741494 3.4392538 -1.3942155 1.0085541 -2.150842 -0.3228749 0.7791923 -4.1676517 -2.5592687 0.46207654 2.3180244 1.2617102 -3.0534172 -2.7764094 -2.605821 4.0795345 -2.5571094 -0.19884428 -0.22110745 -0.58424914 2.3375912 -1.4120189 0.2871054 -0.39668652 1.610165 3.2997856 0.07781691 1.9503788 -1.502078 0.29610768 2.6002975 -4.9981985 4.475994 1.9359859 -1.0236053 3.0460215 2.4835696 -0.38827175 -5.322988 0.6750847 2.615932 0.30745995 1.6469928 2.6361094 4.2913766 2.0744925 -3.1259322 0.06778832 -0.387604 1.9166187 0.32116026 -3.0445502 -3.1072085 2.7647212 -1.0357248 0.040080994 -2.3873591 -1.1548901 -3.5049355 2.1441863 1.8202806 -1.0523354 0.91214335 2.8365865 2.643529 -2.239129 -1.774696 0.20508952 -2.8270469 -1.8635076 -4.32628 -0.7005916 4.366144 1.3060956 -0.9519689 -1.089654 -0.8339739 2.548953 -0.45570686 0.5918139 -1.9614708 -1.5184219 0.069857515 3.8233044 -1.9444993 -0.23860562 -0.98906887 1.9883252 -2.4574003 0.36056906 2.304342 0.34050283 -1.4288204 1.3371907 0.8079416 1.7765357 3.1623087 3.3463082 2.2970273 -3.8020952 1.8627312 0.5355566 2.9370668 0.0010958165 1.7992762 1.549133 1.2678233 1.6898037 2.3194015 3.371695 2.0446367 2.1155844 1.9656038 -1.3830752 0.22200726 1.7279615 1.1366276 -1.7888186 -2.4562855 -1.9871699 0.9192045 1.2944465 0.37686127 -0.9706047 0.28094858 1.6825978 2.4465346 -2.8486674 -1.1618152 -0.32195908 -1.0825083 -2.703651 -1.527786 0.79275906 -0.85715747 3.339946 0.4500262 0.37775007 1.9173343 -1.8243108 2.310033 0.4866124 1.3463827 0.34367633 -0.521194 -3.993526 -2.4123414 -0.21821716 -0.91495156 0.9523029 -2.695362 -0.46738344 -0.9806556 1.6098437 -1.9214417 -2.2847602 1.7594304 0.8130806 0.7120041 1.5066756 0.052791722 2.9071107 2.0466998 -1.0652481 0.36852592 0.47539198 -2.8355436 1.4711294 -3.4195287 0.4258551 -1.8341624 -1.1450366 1.3492203 -0.87829673 2.2076852 -0.15219003 -1.1499836 -1.2363008 -2.2551203 2.6822917 3.621863 -1.4189129 -0.10177487 0.1841546 -1.5592158 -3.720791 -4.461677 -1.2952594 -1.6760184 1.7694086 1.262351 -2.7303674 -5.3964443 0.09824663 3.9211175 1.2997302 1.3325287 -0.8980236 5.5078897 -1.598949 -1.9644904 -5.521815 -0.9960457 -1.1521902 0.0654033 2.4687786	4-isopropyl-1-methylcyclohexane 1-hydroperoxide is a peroxol (hydroperoxide) that is the 1-hydroperoxy derivative of p-menthane. It has a role as a hapten and an allergen. It derives from a hydride of a p-menthane.
5283509	6.0793824 14.252888 5.4219623 -13.254015 3.0609488 -12.922683 -5.8999557 11.411099 -7.753471 7.6259847 13.754499 -14.133933 2.7037263 -5.0200386 -2.664016 -7.2926755 0.39614764 11.348085 -21.335796 1.669536 -10.910645 -7.1658545 -0.596422 -23.117956 -7.635873 12.007241 0.7164775 17.61482 -11.9001045 -11.961596 1.986123 -9.499611 -4.3721347 11.579431 16.608562 11.42097 -7.862996 26.538652 -3.816095 10.8620825 -5.5358043 -14.044605 -3.5025077 -8.421798 -20.276968 0.52007025 -3.2166958 7.5348315 -2.109742 12.886902 16.300154 7.4857163 11.785108 10.640441 11.091421 -14.305775 2.7697096 -1.7431713 -2.2237465 -8.196805 -2.7710433 -21.326021 4.6344185 25.812597 9.227359 1.4299324 1.6744639 -4.0674124 10.431685 -2.6565158 0.07410517 -0.12239191 -11.899918 11.941337 -4.8457117 2.2295778 -6.2164826 13.878309 4.1431856 5.15558 -12.932158 -3.487318 0.85501844 12.694686 3.7349315 -0.96683604 9.509443 8.772287 25.503794 -13.113138 4.1880555 9.888696 11.797656 -2.6247709 -0.5239771 -0.871773 6.7236357 -1.7804875 11.987537 12.311104 12.688895 9.205382 -11.27685 -3.0193172 -17.429276 7.4804554 3.101467 1.5802506 6.6591287 18.558586 -9.319709 6.7482796 -17.226381 -3.349567 4.3016067 0.42254043 -7.1524515 7.221043 12.680426 16.154232 23.108034 6.631106 -14.813312 -1.5098654 9.703479 -30.013018 17.450563 23.60757 1.2595387 15.711698 21.654892 -11.188284 -10.245862 10.949517 18.111376 -5.024177 8.45689 6.512646 28.100376 2.894817 -13.065711 0.61670935 -0.59479403 9.72441 24.398758 -31.014576 -8.104398 24.038282 -18.212852 3.7451525 7.738682 1.2127769 -16.90305 5.001458 -9.509271 8.4011965 13.768594 23.537289 31.240639 -4.1011896 -21.974346 4.0214877 -13.270091 -14.002087 15.418134 0.2061922 16.320707 17.106886 -12.18672 14.587679 10.529703 18.25474 -1.0477569 1.0631442 -6.184872 -1.8560197 29.561914 11.268972 -20.64153 -23.029049 1.3032961 2.420736 -10.527355 3.2079678 14.417687 8.77679 -2.1682768 1.5323032 10.498308 15.172355 4.8794017 26.787537 -3.2750025 -1.8099674 -0.47350633 3.4682603 5.2593865 12.285806 6.950859 3.2530186 -14.431203 -2.0888805 8.583065 9.07092 5.8732576 -11.955757 1.1268493 -0.20470977 1.3722475 4.5903525 -7.553263 -1.7112372 8.744654 -16.598082 -1.1659803 -0.50188047 -11.684039 -2.7885172 21.482855 -6.902037 -7.857489 11.484348 -10.422238 11.543259 -35.579628 3.022199 -11.453998 2.7817266 -11.601817 12.656892 3.5061386 6.685451 -10.339235 -10.94943 2.7881515 0.7136091 24.698933 -0.6699074 -11.551588 -1.1992064 -0.9839528 -4.30331 7.0237384 -6.9104986 9.408547 5.758526 2.1116462 -4.840228 -6.114554 15.881219 12.583891 -0.9004053 -1.7934873 1.8046298 4.020421 -5.7022924 12.021022 -17.21642 -12.656028 -6.2627544 4.193382 -11.781205 -0.062056303 -8.963259 13.176202 -1.3489149 2.245197 -11.049354 14.995286 -8.690696 -8.686445 -5.2213206 3.2398179 1.5585294 6.5141854 26.041468 -8.33212 -12.86326 14.228875 -6.170511 -7.726717 -1.9341698 -7.7617016 -3.9288552 18.227732 6.220253 3.9441655 -5.3297873 13.235157 9.126983 16.382784 2.6647325 14.351744 -3.4765089 8.722978 -14.724471 6.7007146 0.0393672 8.326397 11.470495	1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol is a phosphatidylglycerol in which the 1- and 2-acyl groups are specified as palmitoyl and oleoyl respectively. It derives from a hexadecanoic acid and an oleic acid. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol(1-).
50899948	0.5931495 5.602708 -4.5767503 -3.7614005 -0.91076887 -12.268755 -9.452382 1.8991734 -0.14339998 1.679979 10.843397 -13.04774 -1.1248133 18.320295 7.611479 0.013954716 10.679969 1.1827163 -19.003033 8.703726 -3.6309183 -13.30051 -6.4998775 -6.461538 -2.54325 -1.0131905 -2.6887162 19.945475 -1.2067423 -4.947558 6.0946794 -7.4584556 6.485857 8.564407 5.97087 5.7840977 0.32091796 6.730924 -3.119321 -6.2836037 -5.250655 5.0160146 3.7039583 -9.516837 2.9737635 -10.499153 11.91544 -8.393332 2.8151379 9.67275 9.780308 -4.9863906 10.22417 6.847823 -0.5005632 5.267763 -11.287279 -2.9380062 -5.9274087 -3.1393933 2.1186514 -7.981727 -5.634913 12.479824 -1.3966287 -4.0684223 6.3615785 5.4096904 0.7305764 2.8816297 0.61001587 -1.5860941 -2.1065328 0.24602386 0.29558504 -4.5912347 -13.066256 20.148691 14.091503 9.4098425 -0.3412488 -4.744319 1.7206724 4.7792406 1.5378227 -7.36768 1.0786793 -10.268212 20.746824 -6.6077037 -3.2684455 -6.7116303 -2.8506694 -2.0465312 -3.8286054 7.2040677 1.2751069 3.151059 -5.7511554 -1.873013 1.8125895 -16.30349 -13.606645 -6.931435 9.7884035 7.1812315 -2.2372427 -8.682057 3.6469212 3.458308 -6.50752 -1.8334221 -4.4446664 -0.9381558 14.3552065 -7.7708187 -0.23796654 -0.14916694 6.790729 11.855488 5.5423126 2.1839564 -5.56674 0.5971984 14.04677 -18.37483 14.069541 11.411394 -7.224819 6.600014 4.9668097 2.865654 -16.42096 5.951876 17.852236 7.5996084 0.2464902 -2.588659 7.2308865 12.851836 -3.6515274 -2.691623 -3.1224759 8.055733 10.123572 -11.118938 -3.35911 2.1923866 -13.556609 -1.086277 5.6372576 -3.3095126 -21.107115 4.633157 -2.1705616 -0.09901744 10.176724 0.5996621 2.1128693 -12.194591 -9.058283 0.4021142 -2.6064105 -9.509024 7.6658525 -4.2509475 17.255577 10.331713 -6.915211 -9.708494 -1.2841339 7.059624 9.615573 -2.005383 -2.9330306 -1.8712919 6.156034 7.5073776 -7.051354 4.389722 3.0297024 -0.15002017 -14.951461 -4.767435 6.3939757 0.3387229 -8.885328 4.149685 3.071797 5.912308 8.883922 -1.2820257 0.30527312 0.22933605 -5.909752 -3.462367 9.712556 -2.8927891 0.6623893 0.8087568 3.5415347 -8.1132145 3.5367625 8.855362 3.162499 -0.040780142 0.41870016 -3.9674566 6.664996 5.209202 -1.0516214 3.9646964 0.51773196 -7.708621 6.137219 4.65927 1.5773797 2.946703 -4.8852143 -2.108517 8.231925 -12.574323 -10.885156 -3.2483892 -9.830572 -5.57927 7.350757 -3.9380717 3.5528498 -2.83276 9.687632 10.284075 6.8965855 -1.7380841 0.11986393 1.4614937 -3.8895967 4.3347764 -4.702993 -7.192924 -0.6511799 -10.501497 -11.799336 1.3219804 2.0273855 -4.682516 5.491578 2.0508952 -9.265288 -3.030072 4.5537577 11.755306 7.259124 2.1103852 -7.208001 -0.093242094 7.3542194 -8.004622 -1.1037362 -9.656749 -3.254542 -8.889134 -4.692795 5.9856076 -11.742598 0.20653614 -3.9871385 0.99304616 2.6659188 7.276267 4.2619114 -8.680074 2.2122116 13.959383 17.808414 -6.804449 5.787695 8.958419 -2.836428 -2.4638805 -21.705362 -7.1371427 -10.490021 15.393551 8.449045 -9.7031975 -0.552315 -1.7637583 13.141579 0.030977778 4.2295847 1.1376439 15.859446 -5.6931043 1.8522196 -14.508986 2.2040546 -4.97929 2.0156388 10.859023	Hyperaspidinol A is an organic heterotricyclic compound found in Hypericum chinense. It has a role as a plant metabolite. It is a member of benzodioxoles, an organic heterotricyclic compound, a member of phenols, a monomethoxybenzene and an aromatic ketone.
150855	3.8666184 11.517601 -1.7866585 1.0895896 2.866237 -13.575327 -1.4698744 7.1805525 5.8503723 5.4456224 5.838617 -7.0024414 -3.0117598 9.249883 1.0800879 -1.4480025 4.1392097 0.4842516 -16.54194 8.606233 -5.9218273 -7.505924 -9.442339 -2.4703155 -7.4076414 1.1567639 -2.1710682 7.250122 -1.5973788 -5.7088118 -0.6512135 1.8014222 2.5585105 5.4564886 9.912555 1.174595 1.9638406 4.9809237 -0.6720244 -4.8990235 -5.277236 5.5471444 -0.8159958 -2.7015915 -8.130806 0.24758103 3.8922563 0.047711313 -0.17171931 2.8493893 8.416501 -2.8156736 4.2808166 3.9431262 6.666019 -2.3997345 -3.042128 -2.1977484 -6.420615 -4.794906 3.4262414 -3.5344605 4.4253902 7.8343725 -3.661811 -0.7128079 0.73622215 2.4052348 3.514378 -0.3043667 1.3760139 3.9584904 -10.0979395 4.526406 0.5785345 0.3812563 -9.365273 8.050869 2.4339254 2.7826757 -2.0621295 -6.477083 0.3073367 1.7061759 -2.7277005 -1.2157067 8.398991 2.524969 7.308748 -5.675383 -1.9861636 -3.2700424 2.96585 0.28031272 -4.564534 0.5679474 7.2812886 -2.71818 2.3317232 -1.8378503 3.722919 2.3312726 -9.302457 -1.9709916 3.1819777 -0.7648022 2.6845992 -1.837224 2.5215306 8.982178 -7.204808 -2.8700175 -1.7851864 -1.1406199 10.95507 -2.7180421 -0.68371445 -0.79866827 7.3418713 4.060723 7.507514 -1.0501004 -14.945433 -0.3121609 6.058795 -8.372364 12.666279 7.57641 -2.5673862 9.075079 3.3621495 3.5456362 -10.529433 8.546743 15.512742 0.51273286 8.292829 1.2614675 8.676274 8.872189 1.2459849 -1.1092669 0.5069457 4.8577495 13.985785 -4.7079725 -3.8038878 14.053713 -9.757988 3.152805 10.00669 0.8051188 -13.690046 -1.2009971 -2.5454936 5.670779 11.564341 9.592971 9.057064 -6.204018 -5.858305 -2.0409057 -13.707921 -2.1659439 1.2433069 -6.3350735 18.151175 4.1524644 -6.5853534 -2.857912 5.0813246 2.7429907 8.286324 -3.6591613 -0.23190695 -2.4043212 10.997577 2.9945962 4.2980065 4.3265786 -2.7983725 -0.10178764 -3.7038693 -2.0531213 6.2780676 -0.9164506 1.9220064 -4.512386 1.3040426 -3.949873 7.8999405 3.049675 2.7315097 -1.6367471 -3.1646833 6.593986 2.0666003 -3.0327475 -4.1767406 -0.22061816 -3.431064 -5.472292 5.980815 6.630876 6.076143 3.2091038 0.3568277 -3.8000262 5.555246 6.3910666 3.0589702 2.4666562 -2.2424417 4.1458387 -1.253558 5.3550553 0.5178441 4.804447 4.187867 -3.3687088 -3.4227598 -10.593069 -2.8254287 3.3697376 -5.442145 -6.7521763 -4.9273434 -1.8442003 1.5711582 -3.3172708 2.2802634 5.4753137 0.29994768 2.5248332 -4.2286377 -0.2904082 7.813069 -1.8694317 -2.5570645 -4.768293 1.5161841 -3.7331672 -3.4301202 -0.6116931 4.553745 -1.8934109 0.10333854 -3.8244672 0.4190936 -1.6313303 4.97172 3.962918 1.8216367 1.3112264 1.539463 7.047174 -0.93850785 -10.6277075 -4.0460563 -0.30056182 -3.2053723 -1.657846 -2.6752765 1.5553573 1.933728 -4.1747894 2.6780217 -0.092995524 0.94837236 -0.2630286 0.54833764 4.384826 4.809725 -5.428628 11.618587 5.8419857 1.9371159 -8.808167 -0.53513616 2.2028487 4.212396 -7.0773826 -3.6437721 0.589107 3.0658557 -9.013252 -0.030798987 -4.933206 2.9461746 -1.8311672 0.73552096 -6.0829697 9.378338 -3.7304354 0.9672164 -6.8312902 -3.4188669 2.0157852 2.0825682 4.6201606	DCDP is a 2'-deoxycytidine phosphate that is the 2'- deoxy derivative of cytidine 5'-diphosphate (CDP). It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate. It derives from a CDP. It is a conjugate acid of a dCDP(3-).
44260136	6.8916893 9.505407 4.767298 -15.8962755 10.023975 -11.802374 -4.5254693 14.138652 -11.920997 7.402208 14.827767 -20.077034 2.3819728 -3.5304446 -3.318542 -10.947861 -6.996961 11.280997 -23.367908 -0.65921056 -14.367622 -12.447418 -1.8244739 -28.145372 -8.460757 20.012695 0.3854014 19.040882 -13.5953 -14.751186 1.9956119 -11.970106 -2.4848006 13.166861 15.7536745 14.781592 -11.957646 35.08421 -5.995042 16.26975 -7.3864903 -20.828512 -3.418212 -5.5948186 -24.471178 0.78541076 -2.7402544 5.4054613 -0.86507666 11.925603 18.254564 5.9838505 15.242414 10.338416 14.6208105 -18.209948 4.829274 -2.9384093 -0.80442876 -9.166912 -3.0784745 -25.219727 6.6742854 27.842394 13.679708 2.630816 -1.0856984 -4.584648 7.241717 -5.79235 -2.1409442 -3.4095461 -11.424713 14.925662 -3.6596127 3.2097592 -5.6464047 11.7226305 2.5088267 5.1210256 -15.8702965 -4.639703 0.57245934 14.804291 3.9140255 -1.8378077 11.863008 8.5884695 28.598263 -10.8989105 3.1348085 14.711472 13.950966 -4.129176 -0.18025263 0.54833806 6.487719 -0.3133719 13.181109 19.396017 13.417798 13.135529 -9.800907 -1.1386298 -21.867764 9.750453 3.7712648 1.3282942 10.293685 24.2285 -14.410396 11.220886 -20.189774 -3.3133335 8.178636 1.5992951 -3.5595958 8.218427 13.746961 21.244808 28.053629 8.491977 -20.687708 0.1317107 8.781554 -37.83247 19.763756 27.490461 3.761724 16.314167 26.166592 -16.065489 -10.095349 10.728928 15.51798 -4.2970185 12.300618 5.929625 32.504753 -2.4132497 -15.420505 3.4770288 2.1420908 11.655306 28.227592 -33.641777 -8.877136 27.748379 -20.00784 3.0847318 10.006401 0.1291168 -18.61219 6.378324 -13.727093 10.332754 12.737238 25.439987 34.63125 -1.4219005 -20.69543 7.3761163 -16.703308 -17.795734 19.932251 1.5192902 13.235414 22.105953 -10.732771 17.72729 12.725965 24.102139 -1.9775757 1.8037262 -5.883812 -2.7874675 36.348408 12.852002 -27.729208 -32.183613 2.941389 4.6849256 -11.437371 -0.7851906 17.601507 10.772316 -5.9607525 2.4467678 11.537406 20.670664 9.089934 30.871393 -7.795963 -3.3230333 -1.8918612 2.4272015 -0.11217287 16.350279 10.2734995 3.2356586 -17.575243 -3.8169427 8.292615 7.6764 6.896762 -15.801512 1.3442454 0.77742124 1.9372399 3.1992645 -9.672818 -3.838258 9.983053 -19.263145 -2.852608 0.85543114 -16.270899 0.37820196 21.978418 -8.349335 -8.105235 12.586997 -11.525994 8.325273 -39.9011 0.9658573 -12.512105 -0.7491432 -13.189501 17.346909 0.8257814 6.12856 -14.127114 -11.033438 3.8792927 0.39068162 25.753584 1.0443306 -10.807603 3.5631123 -1.0924919 -6.7445507 8.944456 -8.131969 10.902478 7.98714 5.2496624 -6.01675 -7.43178 16.498775 11.3417225 1.0369581 0.4326892 5.4185 2.1067634 -5.9275203 12.182561 -17.716146 -15.752847 -11.0312195 5.881967 -12.94206 -1.5612352 -11.824911 17.373648 -0.99134374 1.7471068 -15.604981 18.260235 -7.963881 -12.676599 -7.3967195 5.561727 3.6725693 5.3929176 25.039352 -9.397457 -12.527729 16.068422 -9.864052 -8.428185 -5.3819294 -8.927834 -4.658387 20.764301 7.851672 5.507051 -1.0406713 13.705239 10.501251 21.307165 7.038004 14.091813 -3.0541165 10.320971 -18.361555 7.480771 3.6610575 11.22919 13.443381	N-hexacosanoylsphinganine-1-phosphocholine is a sphingomyelin 44:0 in which the N-acyl group and sphingoid base are specified as hexacosanoyl and sphinganine respectively. It has a role as a mouse metabolite. It is a sphingomyelin 44:0 and a N-acylsphinganine-1-phosphocholine.
11541511	6.7517166 8.707183 -2.0609899 -3.3337846 -6.6736245 -11.501408 -7.0007954 -1.0697 8.2523575 11.009893 9.384113 -7.2643776 -4.7564125 18.144255 4.6846504 2.014539 16.041502 -4.34581 -19.983677 12.05786 -6.5154624 -17.463387 -15.402552 0.5768803 -14.582417 -0.49237087 -0.9988384 20.770798 1.5465646 -8.860837 4.429476 0.66340405 -1.7445557 9.4400015 18.343912 -0.7483119 -3.2364378 11.031352 -5.868285 -2.4982767 -11.0075035 8.9986 13.832404 -2.2123764 0.4181058 -5.7937045 3.1647148 -2.8032994 -2.528691 11.196806 10.088294 -11.086103 8.449615 -1.7874894 7.3946548 8.430356 -4.1145816 9.607379 -6.3973193 -0.158059 9.520736 -8.619539 -5.1934876 19.036776 -6.762783 -3.648475 5.426899 6.295528 4.3766694 -5.8648934 -7.8926067 1.9016749 -10.309513 3.158153 5.668716 -6.4895973 -10.716217 18.107365 5.6790805 8.61803 -9.968086 -4.653174 0.9491587 10.806354 3.0382466 -11.890321 8.30347 -7.1515207 19.363525 -7.701055 2.431763 -0.45238715 -4.2177763 2.8099325 -7.1232414 5.995879 2.2216945 1.2632167 -2.720727 -7.1923447 4.3518806 -13.681281 -14.8996 -1.2599922 11.811307 8.586338 -7.9442835 -14.960603 -7.4268365 13.120795 -13.065998 4.7018433 7.4695177 -0.7926647 15.991776 -8.997642 -2.0673199 0.82359296 10.535294 8.489754 5.0035796 4.823715 -8.982124 -3.7967465 12.203828 -22.276585 17.568909 6.7169137 -9.663165 11.952681 3.917121 4.335681 -17.757746 10.042506 18.001026 6.274319 9.466845 2.9601402 12.669895 14.593152 -6.6658044 0.63468814 -1.2394826 4.301662 6.848859 -7.1940174 -9.353547 11.633434 -9.378441 -0.19451486 -1.2740719 1.3318642 -11.887751 2.9962807 4.9481583 1.2674193 13.188523 7.6102376 12.161119 -6.0139227 -15.401648 1.4184542 -10.780179 -3.381111 -11.050505 -4.062889 21.90028 7.5090847 -14.226378 -4.7723126 4.7505784 8.296691 4.1122913 1.7341503 -4.8610315 -3.2624197 4.0362372 13.862322 -2.649291 4.508698 -7.066755 7.1441817 -13.297779 -0.9454002 4.534968 -2.353124 -4.28979 -0.88422453 4.4044056 1.2585 9.756297 7.2385454 5.7689075 -3.9078753 5.597279 3.6855621 9.213744 -1.4506041 2.6254296 7.464311 3.9375057 0.9037456 7.170681 14.028298 9.969155 7.6421328 4.788059 -0.35376215 2.8639016 11.247994 2.3383403 -3.829789 -9.201827 -10.217276 0.24690711 5.750959 2.2960932 -4.3246527 -2.7163785 0.9932936 5.295252 -8.614225 -4.175277 2.744665 -0.12998128 -12.636435 -6.1798344 2.2980142 4.3929124 5.7668066 1.4908447 0.48216677 8.352692 -1.5583111 1.3944114 6.5538373 5.124833 0.6188532 -6.594432 -12.229896 -7.8350534 -2.8426476 -6.898595 3.6922565 -3.5701318 -3.8516748 0.5898448 3.7791567 -5.6575966 -10.422673 4.6491947 2.0391355 -3.0147212 3.8367143 1.124256 10.842533 4.2761397 -9.157278 1.1746131 3.20503 -10.874536 -0.31153715 -5.6503806 -0.12288985 -6.4868293 -6.915653 1.1122959 -1.3175167 8.169853 -0.5715802 0.36140442 -3.2009168 -3.1064541 7.9677944 15.232464 -1.5521061 -2.3256917 -3.248164 -1.2670434 -5.6542397 -13.840194 -7.947036 -1.2130983 5.7960563 1.5871115 -13.764358 -13.677886 -3.829675 12.931955 3.6388535 2.8976958 -5.1552806 21.6446 1.1581825 -2.790065 -18.778818 0.77348244 -5.4876475 2.7269638 10.054262	Oleandrin is a steroid saponin that consists of oleandrigenin having a 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl residue attached to the oxygen function at position 3. It is a cardenolide glycoside, a 14beta-hydroxy steroid, a steroid ester and a steroid saponin. It derives from an oleandrigenin.
159051	1.9195839 1.2032533 -0.6536007 -1.7125765 -3.9449475 -1.3211286 -1.1134622 -1.4577284 1.3411614 2.3869088 3.9028478 -2.8454454 -1.1391364 3.9938788 1.5007398 -0.3499502 4.759811 -1.7619503 -4.5988674 2.046112 -1.739109 -4.4102755 -3.4645462 1.0434159 -4.2535515 0.31514814 -0.40967742 5.3443866 0.3617708 -4.067716 1.7911247 -0.4742366 -1.7038076 3.3963873 6.250682 0.0027142912 -0.30234256 1.9726918 -1.6221409 -0.3921075 -2.1867416 1.7435775 4.7400866 -2.6054888 -1.3290608 -0.9413571 0.5271661 0.04175193 -0.82548857 2.392316 3.2168114 -2.5044963 1.576197 0.5430049 0.7392339 4.0611243 -0.037925735 3.4103303 -1.1665585 -0.85587853 3.5135767 -3.8916664 -0.51239944 7.443678 -2.6928086 -1.6279383 2.033634 2.2678792 -0.047842093 -1.9667376 -3.1099792 1.2124096 -4.1047797 -1.2019881 1.7839264 -0.4170702 -0.9154506 4.8557787 1.9767246 3.237044 -1.1244746 0.6417961 -0.2506178 4.946473 0.9199907 -2.9226491 1.8025372 -2.9220343 5.863188 -1.6367913 1.15272 -1.0005255 -2.619139 0.33732384 -0.73639446 3.923503 -0.40413886 2.4293852 -3.0190866 -0.95877874 0.8839836 -4.792514 -2.2368467 0.36192706 3.0940208 1.9640167 -2.299909 -3.0618997 -2.4110978 3.3663893 -2.467686 1.4201959 1.1459537 -1.0918798 3.4930704 -2.189772 -0.31944615 0.08147663 1.9544041 4.0599346 0.41572815 2.025419 -1.1090019 0.8695867 3.4269977 -5.0574203 3.999315 2.2728567 -1.3291755 2.9194202 0.8886325 0.56005716 -5.983036 1.9975388 4.410604 1.1641172 1.1468287 0.76692736 4.903237 3.0864182 -2.3151004 -0.54249 -0.3352008 1.253031 0.69888 -3.6688728 -4.0964956 2.1852016 -1.7199075 -0.8892108 -2.5952349 -0.57470083 -4.109022 2.7493212 2.2878475 -1.6672097 1.0853022 2.5724504 2.7231932 -2.726457 -1.5387123 -0.22358663 -2.2097175 -1.023556 -4.1863847 0.3236007 5.716448 1.8923347 -3.4661374 -1.6188557 0.0979619 3.3930497 -0.046386987 0.41589642 -2.0863206 -1.5943248 -0.12922281 3.9596212 -1.5709331 -0.12498665 -2.517681 1.1984073 -3.459529 1.3075106 1.9773897 0.7110596 -2.7561707 2.305348 0.37004414 1.560317 3.2239747 2.0639791 0.6999639 -3.1545334 3.4562895 -0.36303514 3.8048549 -0.52352643 1.5740092 1.9659646 2.2367759 2.648334 1.1496198 3.9792402 1.203502 1.2187169 3.093221 -1.3041611 1.0882406 1.9166092 1.250066 -1.516011 -3.1241693 -2.7180355 1.1066885 1.1305718 0.5862119 0.26349834 0.19110069 2.1531985 2.1630793 -3.4938054 -1.3394073 -0.36360773 -1.5114677 -2.8882072 -1.3319118 1.1147598 0.8296763 3.4367144 0.90767217 1.3197359 1.413511 -0.7059535 1.6274357 0.6957117 0.6665745 0.7036195 -1.9599551 -4.645002 -1.9842205 0.47162274 -2.7565763 1.2460351 -2.0983183 -0.948038 -0.6687991 1.8424623 -3.0588884 -2.7789319 1.4482378 0.24149607 -0.016631044 1.2471305 0.594421 2.9903147 0.87279975 -0.68053746 0.65535736 0.17327534 -3.7304897 1.4486518 -2.3680394 1.0779759 -1.5694333 -1.6838363 1.2083645 -0.37842572 2.4663692 -0.8426424 0.73714864 -1.5659428 -2.0509715 3.6693103 4.137596 -0.4340873 0.1817289 1.9942272 -1.9086205 -2.315748 -4.485898 -0.6021403 -1.2560484 2.7102776 0.9055405 -2.3920994 -6.0796094 0.32238874 4.044545 2.094974 2.6072805 -1.2912953 6.522882 -0.09045753 -2.4152203 -6.219007 -0.36483896 -1.1685755 0.82256365 2.3987305	2-exo-hydroxy-1,4-cineole is a cineole in which the 1,4-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration). It has a role as a human xenobiotic metabolite and a rat metabolite.
441788	1.1271523 6.7594576 -2.1767154 -1.3296572 -5.393731 -8.282216 -5.085272 -0.7369911 7.0366225 6.5145164 5.437905 -6.798359 -3.4065733 12.936136 3.4782805 -0.29647404 12.631123 -2.860091 -18.632473 5.4415903 -1.111255 -17.200575 -8.413728 1.2078664 -8.319653 2.2308655 0.04687857 11.481012 1.6167831 -8.29975 2.8186815 -2.6829617 0.8815955 8.767485 12.0157995 0.86499125 -2.2421658 6.340313 -3.6300056 -2.0386934 -7.33868 4.2504225 8.761772 -4.762057 -2.3622158 -4.509295 0.14282063 0.9866077 -1.4462304 8.189282 7.9609737 -6.130555 7.0359263 0.47421023 5.2600327 7.928642 -4.5072665 5.9956613 -1.3451457 -0.7914113 8.070436 -7.0728498 -4.556454 12.798963 -4.400941 -4.0592446 6.295782 9.749119 0.60150325 -5.3657618 -4.8416343 0.52222675 -9.409858 1.1794041 4.6587343 -2.6390884 -6.2233353 13.498094 3.7812796 6.979107 -2.8520293 -2.958914 1.6629307 7.7446895 0.3620792 -5.387955 6.2536583 -4.195449 11.063458 -5.1670346 2.48821 0.019086882 -2.5845068 -0.061383765 -4.617264 3.506918 5.2538333 5.868671 -3.795303 -4.9140835 2.5295322 -8.344058 -10.795005 0.09987487 12.5707035 4.9878974 -0.88853246 -5.93544 -2.5033364 5.6092296 -8.303298 4.137017 3.3700802 -3.6837618 12.574136 -5.556051 -2.1366322 -1.1060306 7.849825 7.3689704 4.004753 1.5070236 -7.8213725 -3.2167664 8.01034 -14.122903 10.816234 3.9017498 -6.220874 8.765229 0.4001389 4.155647 -8.624746 4.812571 16.534517 5.2801414 5.387727 0.96156967 9.57564 11.794679 -2.2794447 -0.7486646 -1.7857871 1.1621237 7.485289 -4.5493693 -7.573013 5.713595 -7.5982585 -3.8824232 1.7347165 -0.16229923 -12.258775 3.5143669 2.095467 0.06932163 10.890551 3.953543 7.441404 -7.197 -7.463705 2.7619736 -4.049351 -3.061816 -3.7290068 -0.057334118 18.045916 6.1432776 -11.312464 -6.005735 3.3715472 8.867998 3.846091 -0.39519393 -4.51337 -2.775446 2.9046898 7.017979 -0.6760161 5.0744853 -7.730953 1.7044427 -11.938627 -1.6571324 1.5819299 -1.2031114 -5.057729 2.4816031 4.1056437 -0.37322938 5.7783594 3.7662137 1.4592595 -0.8590147 4.446928 1.4897435 7.6627073 -0.8980005 1.8237456 3.9163725 0.8360487 -1.2414666 2.0209222 10.777731 3.2530732 2.2963026 5.500697 -2.4940581 4.6887403 5.579429 3.6012442 1.2047836 -3.6302054 -7.9521255 -0.18543515 3.3183603 -0.3140213 2.1469126 0.80154485 -0.45981413 2.1282592 -10.160265 -2.8663893 3.6700706 -1.6855361 -10.333522 -2.4829578 0.5900995 3.7876916 0.88869745 3.6686947 2.9171066 4.3748803 0.2401371 -1.2144244 1.1987865 4.281241 0.08463514 -5.640464 -9.019692 -5.719793 -1.9834162 -9.297657 2.6977842 -0.39214504 -4.2818265 -0.7913572 0.7013469 -4.3144593 -8.235347 4.1727257 1.6927541 -6.2012753 4.944168 2.1877816 8.184419 3.481726 -5.1597548 -0.9022629 2.437637 -7.6258225 -2.358631 -2.2175775 2.3695462 -2.6812308 -4.143321 4.134693 -0.84688145 3.3589284 -0.8040817 2.5163953 -2.721661 -2.664852 6.927156 8.9284525 2.9714808 0.4181662 3.9466681 0.27207288 -1.18808 -9.7045965 -4.6716967 -0.10689785 5.257215 3.7317443 -7.1030245 -10.376637 -0.4354295 9.921261 4.310785 1.9517181 -4.709825 17.915741 3.5506718 -3.8470662 -14.930422 5.3271613 -4.568069 3.427657 8.497289	Bruceine D is a quassinoid that is 13,20-epoxypicras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 14 and 15 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a delta-lactone, a pentol, a quassinoid, an organic heteropentacyclic compound and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane.
20201	2.1505249 3.7649584 2.2960272 -6.185687 1.5912766 -3.258998 -2.4518974 4.8862767 -4.3210692 3.4438465 4.150831 -6.8774524 0.39615905 -2.9588532 -1.8930047 -3.9921691 -0.6130573 4.545395 -7.408443 -0.6358904 -4.402172 -2.9765635 0.11952601 -10.907696 -2.0659418 5.81061 0.3750809 7.144325 -5.2853284 -4.710937 0.97916913 -4.442345 -0.9840201 4.6962376 5.96106 4.18122 -4.544957 12.564695 -2.084305 6.0230417 -2.6810205 -6.878129 -0.012991056 -2.1660428 -8.257896 -0.24251318 -2.1242435 3.4987879 -0.16506949 6.428697 5.669626 2.6248713 4.5206194 4.243782 3.3853247 -5.988164 1.7153304 -1.721822 0.45687434 -2.4851246 -2.3597941 -8.717939 0.96156764 10.09486 5.1063952 0.5392557 -0.72136515 -1.8582641 2.9835517 -1.0605632 -0.3799004 -1.6132586 -3.9743485 5.2834644 -2.1638503 -0.14044036 -1.2740343 6.0518785 0.605328 0.65084326 -5.7875123 -1.9691956 -0.12266591 4.945842 2.088146 0.21984273 2.8704872 3.3253045 10.940485 -5.134419 2.1014256 5.683635 4.6177197 -0.69719505 0.74521875 -1.5579995 2.0137637 -0.6969871 5.0314603 6.293039 4.4459867 3.9742265 -4.340759 -0.594099 -8.171452 4.5796885 2.2251828 1.0457501 2.9078698 8.251142 -4.1728125 4.8425446 -6.7487063 -1.4569707 1.5181047 -0.7733475 -0.9113166 3.3866873 4.3186183 8.1874485 9.570955 3.2844841 -6.5504856 -0.791039 2.6198764 -12.282018 6.5305185 8.231689 1.515467 5.7366815 9.890261 -6.313246 -3.719134 4.5605145 6.342893 -0.5115274 3.9717424 3.0805662 12.015802 0.54941016 -6.7904654 1.7848178 -0.38145077 3.9896488 9.5979595 -12.876886 -4.9558887 9.621013 -7.0893197 2.4431045 3.6424546 0.32380003 -5.140938 2.2614615 -5.1312475 4.0057898 6.2687793 9.22274 13.343305 -0.8025206 -9.680991 1.2120203 -5.743114 -6.412037 6.68325 0.8433929 6.164957 8.301487 -4.8024845 6.8367147 4.8592634 7.887521 -0.9952478 0.8626863 -2.4379852 -0.947809 11.8086815 5.314868 -10.8609 -11.240804 0.8127261 0.6934769 -4.6356907 1.293309 5.7843423 3.7043662 -1.2339816 1.1981149 3.7994592 7.0574145 2.201072 11.092198 -2.286786 0.8591938 -0.654332 0.927477 1.2666408 6.3783383 4.2626295 1.9696572 -6.6817846 -1.4168899 3.2266016 4.690567 1.371102 -6.5784388 0.3761088 0.83120537 -0.53941536 1.8394843 -4.096053 -1.2016056 4.4963436 -8.639472 0.32453242 -0.5181735 -6.6228046 -1.4788177 7.580612 -2.5935745 -2.909697 5.1396847 -5.3427024 4.7491817 -15.403785 1.6071657 -4.087823 1.0408733 -5.1052523 5.183529 0.31863907 1.6212624 -4.8380437 -4.315597 0.076615706 1.3659921 10.297446 0.5913363 -4.0782776 1.1531103 -0.24273124 -2.6025004 2.9908924 -2.244624 3.19911 2.5672014 2.9896648 -1.8946353 -3.3690224 5.8608403 5.4060125 -1.0301095 -0.831599 1.0181805 1.6228697 -2.9677813 4.9826016 -7.0214105 -5.9286294 -4.093615 1.2553759 -5.565151 -0.6922035 -4.3027835 5.874785 -0.30424693 0.47403046 -5.4604487 5.9488497 -2.7544198 -4.6999993 -3.2797928 2.4617076 2.3130646 1.8375695 9.836915 -3.848344 -4.8798313 5.96628 -3.1652904 -4.7000656 -1.3180622 -2.8219278 -2.912302 7.7722516 2.6990778 1.9185063 -1.5551745 5.9040346 5.16387 6.9681497 2.5496364 5.7404532 0.04619077 4.054864 -6.935199 4.72372 -0.6533797 4.083007 5.20376	2-hydroxyethyl hexadecanoate is a hexadecanoate ester obtained by the formal condensation of carboxy group of hexadecaoic acid with one of the hydroxy groups of ethylene glycol It has a role as a Brassica napus metabolite. It is a hexadecanoate ester and a primary alcohol. It derives from an ethylene glycol.
3674425	3.208306 4.210431 1.5683681 -2.011689 -1.8028703 -4.293377 -0.23412128 3.1646705 -0.096271455 3.6195383 3.101748 -1.6376678 -0.1391348 0.21101904 -0.93068445 -2.3941352 0.4749227 -0.5194243 -2.3940735 2.0154066 -3.9770575 -4.3534327 -4.3350286 -2.4157226 -3.89613 0.41861296 0.8926395 2.6405532 -1.5429046 -2.0098538 -2.5014768 -2.0097625 -0.03769242 0.972765 3.031263 1.2080032 -0.09970564 2.9179497 -0.13418543 2.6823244 -2.9740443 0.5589524 0.41472962 -0.6546069 -1.5216589 1.3576384 1.5067326 -1.4162463 -2.5762174 -1.575397 6.1196957 -1.6927522 2.8548572 2.1692934 4.3750157 -0.299858 0.2139885 -1.044708 -2.3728356 -0.36104703 1.672021 -1.5601858 -0.5179149 1.9318708 0.36447614 2.9417257 1.3917258 -0.4754327 2.8081915 -0.8431051 1.635446 3.019289 -4.163588 -0.74946755 -1.3978984 -1.3927243 -5.118099 -0.27307922 0.43827808 0.648043 -2.062816 -3.6642363 -1.3559542 -1.0095843 0.5213956 -1.0070058 1.8027973 2.8674338 1.5787265 1.2407779 -0.7335493 1.5150914 0.3704065 1.3659352 -3.2130625 0.9064962 4.3698106 -2.1987834 0.3350861 -0.38985246 3.8237376 -0.03534445 -2.9879563 -2.0392504 -2.9961653 -1.9702542 -1.1919926 -2.516692 2.1535223 3.240387 -1.7699041 -1.7874917 -1.2566996 1.8946102 2.6938078 1.3233142 0.6713482 -2.5594158 2.3828442 0.24153331 3.5938942 -1.8343343 -4.5006533 -1.0863563 0.4255268 -3.0625818 3.5419545 3.2059336 0.71845365 1.6773527 1.7879055 -0.010062195 -3.9030938 2.557809 3.1476593 1.573391 3.0657651 -0.45885134 5.0477457 0.46463412 0.33260256 -0.5037076 -1.4256535 3.0890212 4.1460223 -4.417099 1.3964903 3.6871703 -0.9749542 1.3780787 0.7796098 1.3581176 -4.0236225 -2.0386155 2.3770828 1.3752463 3.2738047 3.4808552 2.482537 -0.16554612 -2.9939957 2.5998273 -1.7378981 -2.471836 -0.13504454 -3.9747646 3.1780624 1.4824924 -4.287215 1.0105006 1.0787337 2.4305415 1.4329897 -0.57595825 0.12523173 -1.5182121 3.8208842 2.3075767 4.2319427 -1.5655472 1.2443022 0.80201566 -2.0194635 -1.5973955 0.4544023 -1.7422744 -2.7461116 0.21297981 1.8662766 0.6430617 2.5881321 4.842178 1.5078905 -0.05927219 -4.0550084 -0.21321708 3.2089632 0.07448463 -1.6989731 -0.4939692 -5.3209066 -1.9703166 2.7478209 4.0984535 0.25602108 -0.03553 1.8294476 1.024584 3.909355 4.098751 -0.661973 -0.25089303 -0.97599 -0.66183424 0.3567712 -1.0281622 -1.3981097 -0.7156644 4.991821 1.4095045 -0.585301 1.0256219 -2.2270315 2.6250913 -3.8002114 -1.5436625 0.28470397 0.62768507 -2.2524984 -0.36130857 -0.32633376 2.6484137 -0.30138317 -1.1519825 1.1897846 -0.5288174 3.027665 -2.889675 -0.34086415 -0.7655743 2.6194987 0.4208299 -0.2952132 -2.66399 2.5266173 -1.4620324 -0.7509192 1.5245786 0.7223275 -0.55516374 1.4697404 0.9544946 -0.49962422 0.07785452 0.41295636 1.466809 0.9187452 -2.899705 0.9586607 -0.51024747 0.58644134 -1.3896521 0.77509826 -2.7229416 0.10605806 0.021156996 -0.6211892 0.11983691 0.96507084 -1.6808242 -1.4846269 2.6863089 3.9268577 0.22882704 2.2828894 -0.3862337 1.3626637 -3.057335 -0.9772532 0.5016549 -0.13186991 -1.9756896 -3.2876606 -1.1300293 0.568527 -2.3653677 0.84908897 -1.9861201 -0.43500066 -0.21274108 4.482812 0.58453757 1.4506149 -1.0950772 0.55589676 -1.9331521 -1.3887389 1.5150166 2.366006 2.4684045	Phosphonatoenolpyruvate is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate groups of phosphoenolpyruvic acid. It has a role as a fundamental metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a phosphoenolpyruvic acid.
16722154	-4.024647 8.451672 -5.60323 -4.575824 4.774957 -7.5591564 -11.998778 5.247623 -2.5997558 0.361086 8.151087 -9.8982525 -0.22058254 11.656465 4.5574684 -2.5054111 3.606506 1.8204328 -14.8762045 5.5891447 -8.865511 -2.8950067 -0.4464353 -7.2149944 -0.23755708 -0.6245928 -2.2972975 9.209969 -1.3196474 -6.592888 -1.0082767 -1.8370395 7.1667647 6.848456 0.13720338 7.1324444 4.141932 2.5210972 2.0266101 -2.4224455 -3.028427 0.75477684 0.9217199 -7.3832335 -4.4709086 -3.6019783 11.512875 -6.851989 0.34566703 4.5376477 7.2026987 0.32284683 6.9183664 5.538165 -1.6811192 0.4036262 -4.723657 -6.349196 -9.151273 -3.152957 -0.5690918 1.5982534 1.526835 2.8958957 -3.6965141 1.451185 0.14276089 4.834645 -3.5004845 5.848363 1.3643813 3.6357641 -3.7847548 -1.4237685 -3.998707 0.1285118 -4.1276145 9.018785 11.798914 11.408604 2.40166 -5.031236 1.5007766 1.695054 -3.0275922 -0.49626815 1.5489653 -1.3304199 11.178704 -5.0090594 -3.6940296 -7.813043 -1.1353643 1.3750165 0.20408815 4.0764904 -1.3110049 1.6984041 -8.258343 2.6388197 -1.8486401 -4.783193 -8.232421 -1.5692843 4.928277 -0.11913617 2.546976 -3.8978388 0.66362655 4.1057615 -5.8951497 -5.7198033 -5.5726147 -5.6860766 9.604982 -6.088582 5.660754 3.1827683 2.3800297 8.435836 5.2127123 -5.22692 -10.456709 -1.6983213 11.003812 -5.8589973 10.241944 6.5272827 -0.15513076 2.7395072 7.0272417 -0.05083164 -11.4768915 4.942546 11.91252 4.8776264 -2.4989996 -6.9190516 4.731266 9.005038 -1.3313679 -2.5023613 0.19558883 5.243639 11.129922 -9.240548 -5.4509325 5.9897013 -12.52575 0.5576854 13.98026 -5.604344 -16.428616 2.3910449 -3.1414816 -2.0138195 7.773881 0.40365618 -0.96683335 -10.061654 0.81327236 -1.8557845 -10.893093 -3.7496707 6.9735045 -8.646607 15.4061365 4.900753 -3.653727 -5.030165 -2.265196 -4.086826 12.110054 -4.4617724 6.1637115 -6.804241 4.4962926 -3.5483384 -5.981799 1.3046052 9.365946 -0.48872042 -4.3227077 -4.515948 9.267948 0.1701544 -8.981172 6.3576436 -2.1602185 -0.92818964 14.2144985 -2.3034337 -2.0442686 -3.2423964 -7.814072 -3.5922885 0.24250582 -4.524924 -1.148166 -2.8062081 5.588016 -14.318714 3.6346881 2.4223146 0.14320949 5.0801663 -0.6749157 -4.0013127 9.838511 2.4492908 -3.5824363 13.050799 5.5022445 6.9470263 6.211054 4.060174 -1.5280359 4.634351 -5.5244813 -2.0516315 5.4551086 -18.019566 -9.570339 -3.9985359 -8.182348 -0.4537214 9.076855 -11.114861 3.6915333 -6.68763 0.7781635 12.448826 3.1676826 -3.9190645 -2.4053192 2.3854318 0.16957404 1.2954277 3.5512354 2.532782 0.34517324 -11.065165 -5.4980693 1.1683302 -0.4803273 -2.3686721 7.6126156 1.1040158 -6.3773837 1.1462982 3.980821 8.046096 8.5348215 -2.343049 -8.676225 -1.125154 6.0419083 -5.5257506 2.4559383 -9.733212 -0.12796015 -3.7348933 -7.414623 7.21221 -8.46244 -1.1331445 -2.9683056 2.7048311 1.6066227 6.6634054 4.2451644 -2.5930724 3.1081295 11.546041 16.442287 -7.885951 5.4136567 6.590956 -0.85657203 -0.5146286 -11.113516 -10.227148 -5.2511306 9.839176 5.8813977 -2.8751464 5.4369793 -1.9216776 4.441058 -4.868108 2.8969743 2.13934 7.6620464 -6.433416 4.4048533 -4.473149 2.4342723 5.481123 -1.0019617 3.8638508	Linkable PD173955 analogue is an analogue of PD173955 where the methylmercapto group is replaced by aminomethyl. It is a pyridopyrimidine and a dichlorobenzene. It derives from a PD173955.
441697	-2.4951053 2.3995032 -2.1359463 -3.7994995 1.2539837 -8.556356 -4.6133747 2.085233 -0.5673474 0.7006438 8.960748 -8.932526 1.753804 13.003362 9.992923 2.3818128 7.0306864 0.56542623 -13.782718 4.950232 -3.6020513 -8.149304 3.3520756 -6.6866884 3.997889 -0.69564146 0.25153607 9.838577 -3.1342952 -1.006441 -0.7554921 -0.8104757 5.317129 3.9464397 0.014847688 4.0269046 0.12677142 1.6662419 1.5357882 -2.6243463 -2.0722065 0.20773542 -1.1522759 -8.386022 3.642158 -1.0511868 9.441252 -4.8837104 3.2852945 10.373318 5.997214 1.4043043 3.344535 4.637289 -2.460289 4.0643206 -9.605875 -2.8263056 -2.7745023 -1.9768583 -4.1143565 -4.7235575 -2.0485377 1.5999404 -0.55808085 -2.5135741 1.7160943 2.7965338 -3.0463347 6.1048045 6.012561 -2.7945902 -0.4321312 1.119867 -3.8171153 -5.770577 -7.6893992 11.664074 10.174862 7.520585 1.6281785 -5.496025 -0.97744364 -0.8749187 1.16338 -1.6382188 -0.9455019 -3.6719985 11.508629 -4.1257854 -0.47611168 -8.769047 -0.7664865 -0.39976978 3.346652 2.6986086 2.1089122 1.0233138 -7.0380034 1.0048287 2.7538517 -9.206813 -10.3317995 -3.2275538 7.220425 0.6453347 -2.0922036 -2.3503132 3.4294748 -5.224814 -6.4164543 -1.7624997 -2.4188528 -0.21903412 9.367029 -5.723074 1.0535747 -2.4149907 2.779024 8.9320965 5.196587 0.43633175 -7.241947 -3.108773 9.155518 -6.224099 3.9156618 6.7080708 -7.0298715 1.5011002 1.2678536 1.8511277 -9.507919 -1.8999047 12.170816 7.3796587 -3.1318686 -6.793833 5.8580475 8.182578 -4.3410344 -2.7589717 -2.2245078 5.6982446 11.641999 -8.250484 -1.9140626 0.0063015427 -7.7119265 0.9482007 10.322048 -3.1187348 -16.800453 3.8210995 -4.8548937 5.0709887 7.777453 1.9696932 -2.614687 -8.382999 -2.5593944 1.5240332 -0.2129664 -3.7853072 10.090773 -4.1261363 13.288212 4.3836737 -0.8463714 -6.4744506 -1.0447357 3.231341 7.946126 -3.2448049 1.6646984 0.39354473 5.061783 0.23873249 -4.8573065 4.467667 4.077943 -4.30953 -11.434685 -4.319014 4.8227806 -3.2815666 -5.7269387 3.1640902 -1.0236034 2.771758 5.5084796 -0.07269466 1.4503247 0.96651244 -9.224351 0.025368273 4.9293485 -3.4817426 -2.1071327 -3.287335 3.0805714 -10.41456 3.8280768 2.0769916 -1.5164225 -1.9530776 -1.7477266 -1.3022995 6.218417 1.9012618 -2.3274198 7.8111854 -0.6784112 -0.6544545 3.6774087 0.006617695 -1.6807942 5.5758324 -0.37195134 -5.2436457 2.3189745 -8.356183 -4.812098 -0.76574594 -5.957467 -1.9008174 7.536496 -3.3777304 1.9089475 -6.128648 5.766677 8.842962 2.810254 -0.9097813 -5.733348 -0.5522161 -3.7046525 1.5517153 -0.4809036 -4.13943 1.1014498 -7.3043365 -5.628561 0.15656513 4.0593343 -1.174291 1.8783934 -1.2250367 -1.0091808 3.0368886 0.09147687 7.062605 3.189862 3.0026405 -3.967422 -1.2181153 2.323532 -8.148028 1.9532263 -5.1587524 0.10225669 -6.5864315 -5.1545925 4.147595 -8.183678 0.8937099 0.6367652 1.7335078 1.0451974 5.9741387 5.1374445 -2.9358222 -1.6312674 13.509918 8.749795 -2.003178 5.568536 6.655787 3.9581885 -0.09638056 -9.398064 -7.305145 -4.9499745 6.048179 7.5197444 -7.334878 4.4416227 -0.9777842 7.628388 2.3903935 0.32012153 0.6306713 6.814148 -1.2278504 2.2702494 -4.8218946 4.5950413 -4.0646205 4.0957594 2.404257	6-hydroxycyanidin is an anthocyanidin cation that is cyanidin substituted by a hydroxy group at position 6. It derives from a cyanidin cation.
34328	1.1244357 9.428312 -0.9209872 -3.9866028 -1.1379253 -7.319811 -12.109821 3.86174 -8.70248 6.995388 6.9540696 -5.0593295 1.2247373 7.8356457 2.5783002 -2.9460287 9.137417 2.5868454 -10.973577 6.66762 -6.1321316 1.5054297 -4.1489053 -10.144711 -2.0232036 -1.934524 -1.7007616 12.078441 -4.072859 -8.219676 -2.7844234 -0.46460518 2.0718694 4.376879 1.4712577 2.4335144 7.8101354 4.7463684 -1.4472404 -0.8429164 -7.704201 2.162677 9.674899 -4.3287163 -7.3816314 -3.6686957 9.738042 -5.6398826 -4.440474 -0.1976967 11.100493 0.9572683 3.220247 0.6931188 -7.521491 0.962728 -3.2301395 -4.1287336 -7.045651 -0.6123699 3.2146854 -2.2346015 -0.50683606 8.80381 -0.5044594 4.979973 -3.4151013 -3.185626 0.091066524 4.333915 -2.3266025 5.0187054 -4.821212 2.1341376 -2.1606154 -0.8990365 -0.2061047 10.510366 6.1901526 9.470545 1.7635453 -4.2625694 2.6515932 4.874055 -3.71031 -6.6204724 5.763302 -4.0565166 13.505631 -0.37748975 0.37152308 -11.805307 -2.9841185 2.7260427 0.47798353 3.944648 -3.8341243 -1.2192054 -10.8851185 2.316556 -3.0275345 -3.1108692 -4.853073 -2.6211367 0.7557 5.1080317 0.36809105 -5.98157 1.0422064 5.808922 -2.3964694 -5.2729144 -5.617467 -4.7529373 9.509399 -5.7710075 3.555844 2.585571 1.1006644 7.888131 -0.90943366 -1.3893481 -6.870978 -0.71320236 11.007873 -9.923966 5.9501033 8.653747 3.821285 3.8725474 6.7833056 -1.9309196 -13.476903 4.328354 8.23716 4.634509 -4.136871 -6.276633 1.0039107 3.527403 -4.885113 2.9634707 5.6413403 6.4016795 13.605688 -10.1471615 -6.1841187 4.569826 -8.111256 3.8680925 10.550166 -10.200207 -11.28955 4.394016 -1.076008 1.4846927 1.1035026 1.8428831 3.8393803 -7.2797565 -0.8705648 -2.3085628 -8.674579 -3.1983953 0.42694825 -3.6290789 17.61835 6.001223 -3.4602456 -5.751969 -1.7681215 -1.9710245 8.773647 -2.2498057 6.692045 -7.3562536 6.8055634 -0.46595973 -14.302637 -1.7759672 11.400488 0.37346908 -6.6984463 -0.12180929 7.057394 3.861426 -9.614988 5.071933 -3.8115249 0.9748779 13.541894 -2.74827 -0.02823656 -6.6990824 -5.914858 -2.1650267 6.014494 0.11599714 1.0765977 1.0125623 2.8640325 -10.755876 3.409128 3.754194 2.956771 1.6400657 3.4891694 -4.564432 7.659414 5.5663567 -0.12508185 9.437797 0.7271508 0.8544667 9.72944 1.2040416 -5.6982045 2.2377222 1.7049814 -0.5216654 8.098775 -11.594356 -8.931361 -7.4849353 -11.700269 -0.5713791 5.1755743 -1.0754555 2.7977004 0.8470143 1.5396246 11.894888 4.788268 -1.3895319 -2.926738 1.6735184 -4.1010904 1.7057244 -0.14919773 -4.7983947 0.9513627 -8.758623 -6.975465 0.37954226 -4.8682566 -4.296298 3.9919226 0.11890798 -10.429735 4.0932503 4.363949 10.508858 10.13912 -1.7933686 -6.5842724 2.6086876 6.0308166 -8.658384 1.0391054 -9.243898 -5.5358267 -0.2410691 -9.446824 1.9105953 -7.0126863 -5.755239 -2.756505 -0.13903293 3.0065186 4.686228 2.01155 -2.521447 1.0877354 14.558801 16.446264 -6.3891172 -0.63703775 8.118799 -4.863152 -3.4045463 -13.255049 -11.884083 -11.811794 5.9361405 3.5439727 -2.7681084 4.3192444 -3.4638283 5.7900724 0.9145453 4.2372494 2.3988004 12.375023 -2.7875366 2.5213864 -8.783802 1.122075 1.764953 2.9690907 6.9234266	Difenoxin is a piperidinemonocarboxylic acid that is 4-phenylpiperidine-4-carboxylic acid in which the hydrogen attached to the nitrogen atom is substituted by a 3-cyano-3,3-diphenylpropyl group. It has a role as an antidiarrhoeal drug. It is a piperidinemonocarboxylic acid, a tertiary amine and a nitrile.
445937	-2.000051 7.3932886 2.3301432 0.45437944 0.44801474 -17.21756 1.2440927 -1.7148613 9.700608 3.1626925 -2.1371224 -5.4767823 -9.374147 7.345399 3.5444853 -0.51475745 4.704677 -7.050417 -21.018946 9.387101 -4.6877046 -12.580375 -7.7306457 -3.4579365 -8.146345 3.852958 1.361267 3.8760989 2.2091231 -4.1744995 1.303377 -0.5699094 3.557317 8.156725 15.463905 -0.950206 -4.790252 7.273508 1.6720026 0.72945905 -10.526041 1.8704095 -1.8825703 1.3608398 -3.2416563 0.98585105 -1.2080365 5.9938455 -1.7400215 17.642921 5.159333 -2.0293307 7.578758 -0.48627543 12.194795 1.3176161 -3.8683312 8.193445 -2.9532833 -2.1033187 3.6828277 -6.410005 1.2769088 4.410108 -5.5596213 -0.5828401 2.5255024 5.080735 -3.0328186 -7.0170164 1.0080119 5.0958805 -7.646687 2.7070181 0.98843676 -5.715896 -12.365937 9.935061 -0.69436795 1.8428439 -6.466928 -7.1361794 -4.5116816 2.8480504 3.6575236 -1.4620328 7.8301806 1.4762396 5.8732276 -3.0756993 -0.46034235 -2.1501722 -1.2191359 2.1028295 -0.71538806 -3.510511 6.8378105 3.2737675 -0.28440493 -3.0741596 8.317503 -0.37858504 -11.351801 0.17294699 9.549727 2.8204887 0.10401222 3.2705748 1.4954367 2.2426271 -6.029555 5.0355463 4.680308 -2.0205412 12.697303 -8.737062 -2.4014137 4.59412 8.3898 6.534515 7.5133147 1.4161592 -11.034024 -2.8263717 3.092755 -14.578723 12.482077 6.247822 -11.909992 6.3480577 -0.03812842 3.4040418 -8.468931 11.089916 18.865921 3.2098355 5.089103 -3.7756584 11.253197 10.398872 -6.326806 0.77591705 3.9814317 2.0843062 17.738863 -3.5851257 -7.8024993 12.5634 -10.128704 2.5547562 8.800358 3.1968668 -7.125075 3.124518 -0.5824297 5.453128 16.383978 6.829997 14.696336 -4.3891134 -13.626081 1.2535119 -5.9262457 0.20198889 4.0769353 -2.327355 23.544233 5.129069 -7.0326843 -1.0641356 6.3691745 8.902586 6.6357307 -2.230937 -1.3202713 1.9600819 8.118532 8.612242 -2.2783065 -0.41966426 -9.817493 1.048394 -8.261523 -1.0216585 1.2075224 -4.0543137 4.755545 -8.313719 2.787426 -1.5736964 5.550917 4.6355634 2.1745036 5.271536 0.006582409 7.2558203 1.1308346 1.4121318 1.2382631 0.8878573 1.8008466 -1.1723684 5.024261 9.452185 4.6219726 -0.32080027 -2.598678 1.080694 0.7234979 6.8622465 2.3004682 -0.29618508 -6.5783415 -2.0822737 -3.9404984 6.57494 -1.6521783 1.3085688 3.875503 -6.132201 -1.7037694 -3.4201138 0.75214046 8.169086 -2.4311957 -9.595216 -8.677058 0.6551939 4.589461 2.554036 1.0242275 1.8227459 2.4676468 3.472609 -2.8782992 0.9467202 9.497181 -0.2590181 -9.207237 -4.3751836 -4.518248 -2.7659502 -1.780227 0.004602447 6.8205276 2.1971822 0.0711972 -5.6293044 -1.2122993 -2.3961434 2.4726515 2.1254387 -6.29197 6.8490343 6.9376626 8.268047 -0.44945467 -12.596519 -4.875734 4.1691985 -6.771173 -3.9887848 2.1307888 -0.028535064 2.1085129 -2.9588373 7.366919 3.9228637 7.2874594 -0.6690292 0.2526639 1.0788045 -0.13734862 0.2226094 12.035156 12.306297 -0.63588583 -5.8284373 5.739727 4.781027 2.268215 -4.214022 1.7222897 -0.9187183 7.7538915 -7.5275764 -5.1336856 -3.7592566 8.591871 3.3269248 2.3412745 -5.8434935 14.369723 -0.7685192 2.6972234 -11.650803 -0.7118658 -3.4186475 7.0013485 2.443937	6-(alpha-D-glucosaminyl)-1D-myo-inositol is a D-glucosaminide consisting of 2-aminoglucosamine attached to 1D-myo-inositol at the 6-position via an alpha-linkage. It has a role as a mouse metabolite. It is a D-glucosaminide and a monosaccharide derivative. It derives from a myo-inositol. It is a conjugate base of a 6-(alpha-D-glucosazaniumyl)-1D-myo-inositol.
280	0.26879522 0.6298399 -1.2189296 0.32208973 -0.91511214 0.28478843 -0.95304656 0.2509599 -0.5744944 0.9285144 0.7272728 -0.7819279 1.0388967 -0.30938968 -0.37775522 -1.0324259 0.80949277 0.24365047 -2.044621 0.49260706 0.33280218 0.220354 -0.73587143 -0.25911278 -0.70053685 -0.34692302 -0.46298555 0.31533134 -1.1325039 -1.8904676 -0.7431768 0.1863852 -0.25301644 1.44554 0.56985074 -0.23779303 -0.3414962 0.5609972 1.0696934 -0.122475654 -0.26695848 0.0015540048 0.17751107 -0.099918984 -1.2570947 -0.17324112 0.64571655 -0.61041224 -1.4462049 -0.75954777 1.1961664 0.40608 0.11542447 1.0047503 -0.21329497 0.5108805 -0.25558966 -0.49436513 -0.20247476 -0.3928463 0.3647966 0.019864716 -0.12602285 0.8183547 -0.92563474 0.85785234 0.6902737 -0.09710247 0.037619986 0.8252588 0.63972765 0.39066046 -0.6251666 0.26652455 -0.64280653 -0.25061 -0.62822807 -0.27263454 0.9946266 1.576211 -0.07054612 -0.70712245 -0.3406113 2.4102669 -0.96353555 -0.6004079 0.37507933 0.086290926 1.1007873 -0.118669055 -0.1734553 -0.52321494 -0.6682582 0.50961524 -0.5914505 0.22654982 1.2191932 -1.0696368 -0.542623 0.5612046 0.10475515 0.38199148 -0.71625894 0.31242007 -0.31141108 0.32443535 0.33482835 -0.8454786 -0.56275356 1.0268829 -1.1042339 0.47775012 -0.0046074633 -0.21814455 -0.31318575 0.76437825 -0.25722516 0.017712504 0.18707749 0.5751431 -0.0077486336 -0.9362997 -0.44794628 -0.80019385 0.37030017 -0.15870462 1.0710218 0.5870912 0.54857504 0.88397926 0.8133123 -1.0433185 -0.26782754 0.079172425 0.0915447 -0.8822316 0.8090453 -0.5387053 0.36158276 0.38175145 0.4579242 0.054179937 1.1958284 0.111237176 1.0245572 -0.1254826 -1.520098 1.0845762 -0.56818044 -0.8690935 0.2973219 -0.61998326 0.42305797 -0.21371548 0.5955366 0.1609695 -0.3392358 0.52289635 -0.06331468 0.5450972 -0.01271344 0.20530382 -0.7328801 0.7527052 0.20354916 -1.0970297 0.7868668 0.5412008 -0.7932406 -0.5744605 -0.14142448 0.22937205 0.78369397 -0.6096362 0.7845787 -0.18452051 1.2732766 0.089811124 -0.7547569 -0.4991271 -0.023272153 0.82712024 0.05567506 -0.04969272 0.111744806 1.11896 -0.83429027 0.3222761 0.5425603 0.33532363 1.8847893 0.57024 0.3012223 -0.51758265 -0.13179654 0.2854926 0.42081857 0.6003153 0.90727234 -0.4866046 -0.4789806 -0.8530603 0.5547557 0.55419874 0.25085628 0.012104586 -0.13869582 -0.21364465 0.69488275 0.49104655 -0.5596449 1.2604038 0.5282943 0.026962014 1.2028456 0.27996105 -0.63007945 0.56757987 0.43283698 0.5844057 0.17812756 -0.7851927 -0.11320004 -0.13827826 -0.79151464 0.081123635 0.19812152 -1.030006 -0.3712811 0.5527742 -0.15243465 1.1865152 -0.1684085 0.2989523 0.11290727 1.0330545 -0.3243458 0.31185058 0.10492717 -0.5144138 0.48365322 -1.2294682 -0.4675175 0.1328297 -1.1182933 -0.72040755 1.3837034 -0.074702814 -0.7602769 0.39178228 0.09836977 -0.08097425 0.8237527 0.5771229 0.115534574 0.7821406 0.38158435 -0.7106083 0.15479009 -0.86150074 0.25425196 0.12565067 -0.8859398 -0.14416535 0.26313227 -1.0074111 0.1834877 0.4143696 0.65071666 -0.5097074 -0.1262537 0.24419478 0.25918052 1.6796417 0.75450957 -0.6602429 0.35181522 1.3843039 0.42212203 -0.45506424 -0.7181538 -1.2191414 -1.1665134 -0.08570722 1.3523406 -0.16562963 -0.19744432 -0.056380466 0.39356026 0.57669693 1.1427453 -0.119467214 1.4023243 0.09309404 0.645576 -0.22676553 0.18082193 0.68491054 0.21172935 0.25618345	Carbon dioxide is a one-carbon compound with formula CO2 in which the carbon is attached to each oxygen atom by a double bond. A colourless, odourless gas under normal conditions, it is produced during respiration by all animals, fungi and microorganisms that depend directly or indirectly on living or decaying plants for food. It has a role as a solvent, a vasodilator agent, an anaesthetic, an antagonist, a member of greenhouse gas, a human metabolite, a member of food packaging gas, a food propellant, a refrigerant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a one-carbon compound, a gas molecular entity and a carbon oxide.
43834422	-1.0543413 3.3793 -0.49321252 -1.5497702 1.3797992 -1.7695041 -7.376431 -0.625461 -5.188772 3.8829935 6.6671963 -4.350096 -0.31105947 6.946638 -0.17866033 0.54377776 3.61131 -1.5192498 -7.107612 4.1165943 -8.680667 0.012724206 1.1093646 -4.8080864 -2.568078 0.56230146 -0.11729511 5.037481 0.21021535 -1.7788538 -1.4854388 -0.6719263 1.2986897 3.3996804 -0.26769927 1.6250646 6.5239935 1.4997519 -1.706964 0.27430692 -3.4948516 -2.2501338 -0.3941345 -3.1558077 -3.7469761 -3.2422223 5.401336 -3.405332 0.9670282 1.699033 4.2768803 3.4114785 3.7813132 -0.27711678 -0.6548974 1.2378914 0.6806907 -4.007765 -3.9344416 -1.5378026 0.9290092 -1.4071997 1.5101422 2.4135916 1.8677615 1.7559973 1.386965 -0.8324852 1.7271253 2.1744916 -2.7789512 3.127035 -1.3302617 0.99541533 -2.3043294 -1.8893034 0.37441394 2.706977 5.891759 1.3929037 4.3603783 -0.056458775 0.034208283 0.28681642 1.2743301 -3.615864 2.8560908 -0.14048246 8.360244 0.96276355 -3.6816068 -7.189483 0.8964076 -0.8416923 0.76223415 2.7764876 2.1801798 1.0855714 -3.5155234 2.1762667 2.2970572 -1.3278297 -0.36576056 -1.4493235 -1.7705498 2.8001826 0.48903763 1.8472743 1.5875341 3.0823205 -3.9526489 -2.99657 -2.2428424 -1.6968946 0.36513808 -2.4615567 -1.3804479 1.0490723 0.36600766 2.1389143 4.2636285 -2.9579718 -4.198557 -0.59298164 2.0841475 -5.527426 5.338257 6.584698 1.6560987 2.7294302 5.6504083 -2.7531028 -7.641882 3.6703806 3.35411 3.62417 -0.6215853 -3.2775826 1.8716915 -0.033063684 -2.7646277 2.0048249 2.495677 4.98099 6.8020573 -9.672138 -1.55705 2.8792956 -5.2970247 3.278031 2.0372267 -5.8853807 -6.571834 3.4977527 -2.1133826 -1.4974121 3.2339935 3.780861 0.9704579 -2.4434285 0.60289073 -0.0066644996 -2.1977344 -3.0920482 0.6449308 -1.2947388 7.3272743 0.5714288 -1.9613038 -2.036943 -1.5941949 1.7034835 5.1697025 0.34357882 4.3928757 -5.238798 6.5617046 1.2569499 -5.412718 -2.3768275 7.466576 1.5276475 -1.834653 -2.3912003 6.4462404 0.36936677 -6.310215 3.1216483 2.6005888 3.5222523 7.9754877 3.4405093 -1.1931894 -5.2120886 -1.2970793 -1.8733495 1.4763131 -0.23077187 -1.3287476 2.618249 1.8837612 -3.0267591 1.8917469 1.9450591 -1.4196864 0.92441386 -2.4790556 -1.6055754 4.54937 3.114533 -2.9592438 3.7504 1.3586203 2.1439013 3.7759902 2.6868727 -4.1066446 3.878358 -3.185321 -2.1781428 3.6280706 -6.1664586 -4.8986144 -3.8502736 -6.3162737 -0.5429163 2.597016 -0.63876355 1.1976871 -0.083259664 3.434314 9.632878 1.9597235 -2.5092268 1.0459126 1.7258747 -1.0239714 2.649881 1.9896804 0.11558214 0.77804565 -0.942515 0.24584976 3.8747773 0.67502093 -0.8823543 3.4495196 2.0727637 -6.080164 1.3436012 1.0611176 7.9764757 6.6057506 0.34084028 -5.826627 -0.19688176 2.6490128 -4.95499 1.0867485 -2.8838592 -0.50719327 1.8200693 -3.5295286 -0.2192955 -3.7080874 -1.5683786 0.3482394 -0.86835104 2.4612122 2.73088 3.0071678 -2.8677654 1.9417657 4.4362273 11.184232 -5.0587754 2.703476 3.0814407 -0.8069228 -1.9443997 -6.8328133 -3.1404636 -7.979249 5.558222 6.0265274 -0.65141976 -0.027789608 -4.203487 1.2845284 2.2777631 4.624123 3.48153 5.6695147 -5.04447 1.8068286 -6.241445 -1.0070348 4.8219757 1.3938512 2.5389314	Fenfluramine hydrochloride is the hydrochloride salt of fenfluramine. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine hydrochloride was used for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension. It has a role as a serotonin uptake inhibitor, a serotonergic agonist and an appetite depressant. It is a hydrochloride and an organoammonium salt. It contains a fenfluramine.
25180964	-4.264949 9.138751 -10.937244 1.2788337 -1.9026482 -10.056303 -7.56039 2.987875 -1.4023333 5.818478 -0.01068452 -8.445026 -0.32648927 20.07128 3.8464582 -0.02541623 9.425255 3.874695 -19.559586 7.179405 -11.300361 -11.716979 -4.736778 -8.758835 -4.5347753 3.564772 -2.3444257 14.744698 -3.830126 -6.879697 -1.8983153 -3.9144273 6.7218037 8.833057 9.716989 4.373294 -0.36964813 1.1280386 -7.963304 -2.6155171 -0.42369872 4.5759153 2.7671213 -8.357697 -3.8644776 -9.882555 9.4505005 0.3122801 4.0641 9.936616 7.9021673 -5.2726655 9.197678 4.782534 0.0888899 1.0591396 -6.214486 -5.012867 -7.2819095 1.9356195 -2.0512018 3.065606 -2.20847 8.426992 -4.2663436 -0.73083276 3.0075958 11.666808 0.54149395 -1.1378019 -0.8270013 6.9907885 -8.752445 -4.802273 3.2081323 -8.906628 -11.948486 16.622961 14.772761 13.651248 1.2041489 -6.5467925 7.187699 8.071657 -1.2791388 -3.5900226 7.4816437 -7.2625365 16.821905 -10.165481 -1.8663098 -6.8663073 -0.38002494 1.7179885 -6.253951 9.572478 -1.8111693 3.2778153 -5.458672 -3.6899319 -2.454441 -13.600212 -15.663767 -3.3814385 18.400707 3.6303403 0.65912473 -10.054633 -1.584422 9.350487 -9.369989 -8.287173 -8.874207 -5.3771644 16.677607 -10.14134 8.98182 -1.1333846 8.77553 12.79874 5.542464 -0.4510358 -14.448278 -6.6059475 18.852852 -19.32035 19.813921 5.7091594 -2.6329205 13.69841 12.984106 -4.0874352 -17.509878 8.203082 23.085464 7.539851 4.0859985 -3.2003977 7.754146 17.761795 -4.706051 -5.530504 -2.3967216 11.97345 16.14035 -3.9107773 -3.257983 9.005623 -16.000174 1.0906544 8.767406 -4.7964463 -31.02986 2.8864377 -2.5162084 -7.0454082 17.391535 1.0190737 3.659475 -17.35133 -6.3838043 4.522342 -14.640138 -5.741455 5.1521697 -5.4936566 18.65367 11.74887 -9.021716 -10.547662 -2.489962 7.9320784 10.497595 -3.7205403 1.4909369 -9.904247 3.6117969 9.366468 -4.603657 7.179017 6.239054 -0.5661713 -10.300147 -7.490365 9.11018 -11.130046 -8.999636 8.108559 4.7992263 -1.2285254 13.26662 4.3437667 2.4480503 -2.5556362 -7.521804 1.5013335 5.902229 -2.7492263 -2.1434228 1.4602051 3.1910872 -17.820248 8.973764 11.788887 2.6940804 5.38352 -0.059099734 -7.733559 6.142029 4.1653504 3.6762245 10.195309 4.774986 -2.0602214 9.225696 5.9521985 2.226164 2.078126 -7.213032 -6.2948794 6.842331 -20.463995 -7.881347 -3.461063 -15.097759 -8.631153 4.216845 -7.773371 1.0733141 -7.649489 4.262683 9.226927 9.621534 -2.1356318 -3.6863775 -2.4581127 3.2270896 0.97065985 2.3606963 -4.7253838 1.5808207 -12.440538 -9.211934 1.8660233 -0.96828634 -6.6614833 5.867551 0.82932603 -1.7099216 -1.9983174 11.809127 10.805879 -0.7947233 5.951676 -6.2298913 4.8669024 12.31371 -14.151099 0.17413911 -6.1923184 -7.2804127 -4.1071105 -17.69007 1.5444219 -18.290318 -0.47060937 -0.91034293 -0.0153965205 6.3006973 8.148258 3.7633352 -7.4094224 -1.5698456 13.522777 12.590956 -11.26156 5.931027 6.7153053 -2.3342342 -7.816208 -22.045946 -12.413355 -9.438173 12.394628 8.305703 -13.911978 -3.7385347 -0.7759115 18.312662 2.0164733 -3.433395 -5.885329 19.55895 -5.169272 -0.5020718 -11.4312525 7.7846937 -4.845892 -1.7758504 6.873781	Jaspamide M is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as an actin polymerisation inhibitor, an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.
86289811	2.2044888 3.4176927 2.0999706 -7.588259 1.1946348 -5.297448 -2.5221071 5.60669 -5.63819 4.278286 5.959993 -8.410059 1.4673114 -2.9972813 -1.0342617 -3.8340306 -0.7437651 5.804386 -9.206216 0.13014579 -4.647479 -3.793474 -0.14311013 -14.643485 -3.0364308 8.344744 1.4610842 10.132534 -6.030004 -5.1607623 0.7195506 -4.432405 -0.36718297 5.811433 8.252631 6.477517 -4.998392 14.287912 -2.2993195 7.1949654 -2.183188 -9.122738 -0.617258 -1.4526167 -9.426478 0.85316604 -2.8069224 3.09408 -1.114777 6.368495 6.479467 3.9525392 5.1702805 5.196361 3.932843 -7.463592 0.41700253 0.1433365 1.7649282 -3.6169064 -1.8235916 -9.754246 0.5034432 12.008666 5.4162297 0.3188623 -0.94412017 -0.4316754 3.4389255 -4.003425 1.0401807 -1.9542735 -4.231785 5.715023 -2.4823499 -0.1755497 -1.7376583 7.021821 2.141404 1.6702621 -7.086735 -2.3274362 0.3892664 7.073027 2.2532146 -0.4803227 1.0781016 2.4498317 11.594147 -5.91497 2.363168 5.98763 6.9107146 -1.146714 0.38743967 -2.3751786 0.55515206 -0.9625443 3.6394596 8.019109 5.586239 4.445556 -5.752892 -0.87219995 -8.242587 5.893141 1.608884 2.5599833 4.9915953 8.329602 -4.3590693 6.280839 -8.530215 -3.200636 2.2565727 -2.1685207 -2.4620802 5.2388206 5.7203417 11.157695 12.046066 3.8984582 -5.875651 -0.6612408 4.0423856 -14.614822 7.0654626 10.728354 -0.7571566 5.860887 10.282396 -8.280031 -4.55076 3.8256266 7.06864 -2.514507 5.2503095 1.9982731 14.150319 0.01106751 -6.868126 2.1114411 1.2917657 4.9674177 10.985464 -15.955455 -6.8896923 11.551879 -8.224969 1.1440537 3.2110522 -1.0880573 -6.0336127 3.0769176 -4.816156 4.469746 5.6245027 10.080154 15.145304 -0.7546029 -10.144214 2.6212993 -4.786437 -7.161192 7.7292843 1.6836469 6.1132092 10.633955 -4.0946875 6.9570966 3.6052852 8.623085 -1.0446675 0.9107107 -2.7982125 -0.55075014 13.494871 4.632242 -12.526359 -12.05496 1.1790737 -0.041861653 -5.851859 0.88103664 6.9465585 4.6762385 -2.4391747 -0.006963879 4.8065004 8.341271 3.3613582 12.356742 -2.5478036 0.02588129 -0.3816494 3.5296566 2.4302716 6.0808926 6.1034636 1.9568046 -6.981057 -0.4473021 3.8707001 3.9019816 1.7110955 -9.038004 1.4059845 -1.009369 0.6650836 -0.5757579 -4.156875 0.277971 5.80999 -10.166072 1.6058567 -2.6016047 -7.0693297 -2.2836907 8.85077 -4.3755326 -3.418358 6.890957 -6.2790775 5.3094716 -17.46233 2.8578174 -5.802004 1.1201172 -5.550866 7.9867744 -0.11312048 2.305743 -5.542659 -3.4061756 -0.6150701 -0.64256644 10.546854 0.053094294 -5.5342646 0.68114185 -1.916466 -4.2315693 2.3313468 -2.499747 3.1879406 4.459997 1.9462848 -2.6313372 -4.588714 8.036324 6.856906 -1.0824827 -1.4362519 2.8619144 1.51842 -3.948458 6.818397 -8.496496 -7.4187565 -4.9734645 0.57806283 -6.592346 -1.0195048 -4.226056 4.3663955 0.01851502 3.5065587 -6.772157 7.315224 -3.5430949 -6.1595097 -3.5936034 1.3755056 3.2213142 -0.057825778 12.403533 -4.38749 -4.33805 6.5144963 -4.9271 -6.6769247 0.1599742 -2.8217134 -3.4250262 7.6360283 3.6177154 1.4815308 -0.46139342 6.600948 7.1262836 7.1888394 1.5539168 4.5804586 0.32261392 3.2459006 -6.4682055 6.1777964 -0.6417899 5.358003 5.7052197	(2E)-21-hydroxyhenicos-2-enoic acid is an omega-hydroxy fatty acid that is 21-hydroxyhenicosanoic acid that has been dehydrogenated to introduce a trans double bond at the 2-3 position. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.
97370	-1.9449477 6.0571675 -0.98607594 -4.9556375 0.53495306 -8.131948 -5.0860186 3.7082522 -6.1678495 2.0489004 4.6903934 -3.9289508 0.7199759 2.3399532 2.7559018 -2.8216093 1.309746 0.80884975 -6.502592 4.1942415 -5.426839 -1.3496609 -0.82187235 -6.187749 0.28299734 -1.0522728 0.23415744 4.5015945 -1.9097736 -5.583831 -2.2273586 -2.8761618 1.9915439 1.9835691 -1.2380592 4.899902 3.514534 1.9172485 0.3357514 3.6957638 -3.9997227 2.470365 2.192217 -2.348202 -5.3582745 -2.7174983 5.4390907 -1.6749852 -2.8046806 3.4655528 7.0716057 1.8092471 1.4609118 3.0962772 -0.4374538 -1.8285264 -1.0637752 -3.7067828 -4.314595 0.64930534 0.11226309 -0.71660507 1.7536697 2.2882152 -2.6771946 4.728744 -0.4880215 -0.4513798 -0.71416986 2.440508 -0.39283487 4.581865 -3.7920675 1.5628152 -2.4867759 -0.79880667 -3.2326295 2.6019113 1.8660722 6.377611 -0.1912925 -3.4827485 1.1245122 1.4016907 -1.3838512 -2.9150164 1.8515499 -1.548805 5.21643 0.650112 -0.14140816 -5.3143806 -0.786833 2.8711796 0.28436476 0.46961942 -0.73488593 -1.0450301 -8.171611 -0.6730996 -2.0493271 -0.7197347 -4.3155503 -4.3082 2.656319 -0.27505082 -0.38285106 -3.6391885 1.116155 1.637761 -1.6563424 -6.1408243 -5.2032275 -1.1989785 3.571097 -3.7232556 4.7202077 3.3822978 0.33815753 4.5720687 -0.032843508 -1.1047873 -4.0976725 -0.9230693 7.6552224 -5.6230016 4.359353 7.2235947 1.2163115 -0.27367225 7.251089 1.7222736 -7.2195077 3.8303728 4.505511 1.9778872 -4.174687 -6.0984917 2.3871257 2.0428452 -1.4102944 -0.37871802 0.7105484 4.790866 10.515936 -7.410834 -0.4804259 1.2247046 -5.6642003 2.1132941 8.887368 -6.1289496 -9.49273 2.2764647 -1.1151997 -0.14067012 3.5283523 -0.61723673 2.521674 -6.7874484 -3.685767 -0.95879215 -3.0771265 -3.807183 3.6666658 -3.7057376 11.338099 3.1151435 -3.7189264 -3.1522207 -1.4405502 -1.1319222 5.4675574 0.55505043 2.9005415 -4.6551857 7.1476855 2.026259 -8.841035 -5.0294085 9.370533 -0.9988093 -5.8677855 1.4512478 4.4141474 2.9865057 -6.8477507 2.7860124 -1.2362199 1.4893043 7.7851224 -1.0157053 0.455138 -4.5447793 -5.460797 -1.7077302 3.9792738 1.918099 -0.08106988 -1.3539319 -2.1868725 -8.966271 0.80328107 3.7197042 0.07520947 -0.12902285 3.6955419 -0.56189585 6.2757597 4.0408716 0.040894657 5.861102 1.6421962 0.48973352 5.1946545 1.459804 -6.1223087 1.4232101 1.3954388 -2.6184585 1.9439377 -4.8214707 -6.3318615 -1.4771297 -7.8308773 1.8856823 4.5719748 -0.09420896 -1.7415929 -0.65238065 1.235111 7.3808837 -0.5013623 -1.4819586 -1.2902762 0.6936778 -2.2452483 -0.051436566 0.37760067 0.061420903 0.76576126 -2.6898572 -3.1454387 0.22645763 -0.87057513 -4.612173 2.1777775 -0.76487064 -5.943994 3.2022948 3.5935051 6.754383 2.5622096 -0.35152817 -4.9281225 0.33965692 5.488995 -3.1364236 1.1454163 -4.9058905 -1.0070107 -3.2798376 -4.767653 1.760564 -4.7005715 -1.7852983 -1.1439488 1.8716692 2.0234725 2.3863506 0.79307944 -1.175828 2.676692 7.983877 9.436841 -4.659444 1.5055985 4.825615 -2.0199106 -0.30701745 -6.913697 -5.676104 -3.6060638 6.6867323 4.3897777 -1.577042 5.123447 -0.6087963 3.9424713 -1.4696299 5.1592975 0.41686603 5.1746492 -3.194844 0.66668344 -3.9525054 1.6491505 -0.057491444 1.8862134 4.3711233	N-benzoyl-L-phenylalanine is an N-acyl-L-phenylalanine that is L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It is a N-acyl-L-phenylalanine and a 2-(benzoylamino)-3-phenylpropanoic acid. It is a conjugate acid of a N-benzoyl-L-phenylalaninate. It is an enantiomer of a N-benzoyl-D-phenylalanine.
14820027	0.5416227 9.592545 -3.694629 -0.30184525 2.5185065 -11.236587 -9.70455 5.4170833 5.590161 4.63439 6.7626433 -10.119596 -5.4625072 13.507386 4.153706 -4.1356745 3.0774994 -0.5325467 -17.009258 5.807038 -6.354061 -4.8175187 -16.526678 -2.2349837 -6.360812 3.0137787 -2.5548964 4.383732 3.1075826 -7.1003447 5.4609275 -1.3314625 4.59328 5.7198877 12.376135 -2.392742 2.335577 4.783643 2.158247 -6.977604 -7.3405766 0.10013348 0.77242917 1.482473 -6.369899 -0.502145 4.8509626 -0.9647447 -2.5572097 4.3492346 9.226045 -4.8536243 6.4534593 5.6041446 6.0126967 -0.6754396 -3.4709754 -0.8587365 -5.7304893 -2.394788 4.3609414 -5.425257 1.8483126 5.438919 -5.3631473 -1.7245736 3.0054166 3.9477324 -0.5280509 -1.114161 1.4795347 -1.5776694 -3.3464658 0.3104699 -0.14298874 1.4437621 -5.45282 4.241896 4.1288376 2.5549455 -3.653627 -5.6028547 2.7721388 6.2900653 -2.7091115 -1.793321 7.4681153 0.6258253 4.3656316 -5.939104 -0.41122675 -3.0992215 2.580755 -2.951457 -5.8422775 -1.5115305 2.627123 -2.9231195 -1.0990859 -1.6907787 2.341642 1.0287583 -10.623058 0.77601147 8.988702 1.5370727 4.698516 2.564842 0.10091652 5.0587997 -3.5368648 1.0057527 1.3669454 -2.8898401 12.1610155 -5.1263404 -2.0447426 0.7901913 12.298651 7.740769 7.0520487 -0.5651287 -11.047655 -0.731071 6.9786882 -9.5477495 13.79766 4.7943892 -3.3766232 7.1651692 -1.3905188 3.6409962 -9.0417595 7.434535 17.017828 1.733439 6.7031546 -0.6430498 9.865758 10.680102 4.7630057 -3.4814897 8.762515 6.928455 8.206066 -0.19156462 -4.000634 12.857207 -11.952923 -2.3111322 7.131838 0.730589 -10.27731 -0.16877125 -0.021708872 -0.059750915 9.992536 5.99708 5.455867 -4.454939 -5.523957 -2.468291 -10.30707 -1.6303443 4.065471 -7.548724 17.475107 4.550127 -5.396968 -3.6509511 0.8225094 -2.1736414 8.588558 -6.1076713 1.4246466 -0.49881583 3.4154186 0.12686956 2.2161322 5.9173756 -3.6581447 0.5042112 -2.4336655 -3.0817204 5.3676095 -2.460893 0.89422035 -4.257575 1.5599083 -4.9326487 9.6563 -2.862304 -2.8649845 1.6951256 -4.5415506 3.5088115 -1.9007167 -4.602153 2.9752011 0.26312664 4.2113376 -2.3137195 1.6248891 8.38754 4.0492034 1.0151738 3.696246 -7.294334 4.810604 3.1931384 3.2013268 1.8524771 -0.89713484 3.2860088 -0.6773744 7.2610254 3.4974103 3.9897454 -0.8021494 -4.466447 1.1511145 -14.76711 -4.0153146 0.41437387 -2.8411062 -5.540565 -3.228101 -6.737275 2.3398974 -2.7986832 -1.7027714 1.2542057 1.4956055 5.1853714 -0.10778599 -0.14047919 4.198334 2.7694285 -3.148124 -3.034483 1.6844667 -10.8473215 -10.175668 0.22017434 3.3491883 -0.98317665 5.2270055 -3.1593156 -5.809527 -4.502506 10.448129 5.4820085 5.573268 5.017107 2.7882338 6.200221 1.6521838 -11.519792 -6.35828 -4.031742 -4.170133 -2.2257655 -2.0372846 3.3700707 -3.4800582 -3.750444 1.4385115 2.197849 3.9638374 2.4619253 0.9791835 1.1167957 3.4141347 1.4286077 13.425006 1.8020923 5.7850633 -0.3029561 -3.6987147 3.4182801 0.77737916 -5.043751 -0.8037624 1.8174547 4.507479 -7.065564 -8.474847 -6.5163307 3.34091 -0.5619922 2.3538368 -1.6415799 10.260475 -4.9439926 2.5710483 -7.6526885 -0.3487348 -2.0497086 2.2879045 0.6324945	1-NO-cAMP is a 3',5'-cyclic purine nucleotide obtained by oxygenation of the nitrogen at position 1 on the purine fragment of 3',5'-cyclic AMP. It is a N-oxide, a 3',5'-cyclic purine nucleotide and an adenyl ribonucleotide. It derives from a 3',5'-cyclic AMP.
5460018	-0.7608752 2.1217093 0.23399511 -1.673333 -0.048594955 -3.481104 -1.430687 2.412026 -0.04407324 0.84227675 1.1718367 -2.7298028 1.4873291 2.5631385 1.0494863 -1.0867025 0.40975535 0.8280494 -4.598669 1.8245332 -3.3471315 -2.237222 -2.301356 -3.206051 -0.44625634 0.68163383 0.25765324 2.3273294 -1.0137807 -2.3787718 -1.2254224 -1.7444398 1.880494 1.5897217 1.7460557 1.4955735 0.7796539 2.2799263 0.687853 2.0723648 -1.3029052 -1.3835161 -0.4798053 -1.2123523 -2.1216526 0.1331386 1.4804215 -0.18331355 -0.12953267 1.3724295 2.5887518 -0.11643699 2.642143 3.0673892 0.8863499 -0.92171085 0.33071077 -2.681886 -2.0604804 -0.9135198 -1.1891015 -0.9674511 0.2471036 0.8290042 -1.478912 0.16564265 -0.25885162 0.53518695 0.20594496 0.4994372 0.95029473 1.3471924 -2.3027759 -2.1430595 -2.0199656 -0.30255586 -2.551544 0.7208587 1.3546405 3.1071446 0.7982543 -2.2312806 0.62314487 1.5460624 -0.36804464 0.64071614 1.2957095 1.2176223 0.3423668 -1.0817529 -1.8956021 0.24811228 -0.20798281 -0.08808147 -1.022988 1.4531225 0.118804336 0.018638782 -2.118537 -1.2527841 0.2943271 -1.7418954 -3.3123958 -1.903671 0.8963229 -1.2048748 1.5774401 -1.4053751 0.39803138 1.1710001 -0.68978405 -1.471381 -2.2415576 -0.9907819 2.435495 -1.5758187 2.7960622 -0.3607398 2.523747 2.727529 3.0441427 -1.0043709 -3.9993086 -0.7498552 2.3302402 -2.368442 3.7117517 1.7425131 1.0228821 1.8764948 3.2085352 -0.7791655 -3.5785697 1.1252482 4.7214694 1.7402807 0.6693869 -2.5804565 5.477718 3.6599689 -0.6918877 -0.7799837 0.3408642 4.2393928 3.8945885 -3.3148832 -0.35302258 1.7024733 -3.3679903 1.1463605 2.100329 1.0175192 -7.270267 -1.0008467 -0.53153443 -0.8160636 4.364501 1.1460968 2.0389624 -2.5241818 -2.129105 1.9403545 -2.1842673 -2.4324882 1.6987649 -4.665065 3.6075516 1.302578 -0.36595717 0.21038046 -1.3392954 0.06351003 3.0545893 -1.4174184 1.3684834 -0.61345065 0.9593461 0.8765498 0.8734503 -0.5136474 3.3057103 -1.4051837 -1.0649824 -0.9048722 3.5695224 -2.4498384 -2.4874372 2.139039 -0.38570866 0.5831936 6.162224 2.5616684 -0.33036572 -0.6438643 -3.742088 0.86838377 0.6584335 -0.6862285 -0.45266938 -2.21282 -0.0836477 -3.2896335 2.5017633 2.136795 -1.1599782 0.7718358 1.3536211 -0.5259822 2.8396907 2.7252142 0.15566294 2.7482777 1.5348017 0.7873098 3.3280928 0.36144972 -1.51039 0.53053594 0.06883342 -0.36056823 0.62137103 -3.14025 -2.0849025 0.92144275 -4.2313614 -1.1989446 1.991901 -2.0530427 -0.42461145 -2.4553747 -1.0691332 1.839447 -0.4041192 -1.373092 0.78918153 -0.12305352 1.7247082 -0.65119904 0.8594806 0.18149427 2.089172 -2.3918931 -2.7699323 -0.713048 2.0498662 -1.7071127 0.66150916 1.1436201 -0.41674614 0.36528677 3.262717 1.7901527 -0.5892134 0.9124482 -1.6151878 0.7089606 2.5081158 -4.597016 0.14950609 -2.3665173 -0.13499269 -2.8158588 -1.1958461 1.048889 -2.780651 0.99356437 0.33930075 0.60881555 1.3175092 0.32953283 -0.4536587 1.3956021 2.3954968 4.7342367 3.2213452 -1.8640347 2.6919336 0.6963188 -1.9045135 -1.8955152 -1.9526578 -1.3326434 -2.2232306 -0.03690985 2.5510478 -2.9436982 0.9547893 -0.2522199 2.068844 -2.0875492 4.0224543 0.553823 1.9258103 -1.5518925 -0.39524326 -1.8120482 0.3258075 0.23277837 2.5087066 1.0449543	5-hydroxyimidazole-4-acetate is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 5-hydroxyimidazole-4-acetic acid. It is a conjugate base of a 5-hydroxyimidazole-4-acetic acid.
6518	7.683561 12.391664 5.983412 -3.8183124 -0.50360215 -8.060922 -4.843507 4.7011957 3.2753193 6.2092547 15.527792 -3.793935 0.79644614 -0.34034762 0.41802138 -3.2651813 -1.3719952 -0.6865955 -9.699945 5.416849 -9.619424 -7.997183 -2.2726142 -5.092877 -11.16472 -1.8367512 -0.66526806 4.3786697 -4.9298224 -2.0482645 -4.05821 -4.2389474 1.7924798 4.449409 3.059668 6.9705215 -0.1962961 8.745443 0.17138185 4.633622 -6.6493626 -5.1352 -3.5432653 -0.71994805 -0.7899125 5.125313 8.200491 -3.9689438 -8.19389 -2.3139186 12.077668 -1.861841 4.2109933 5.553244 7.1802998 -0.4976375 3.0815752 1.8708746 -7.7661486 -1.5845565 6.578611 -3.096686 0.9335286 -0.09960699 5.340573 2.6124616 8.836879 2.9002216 5.0103397 -0.6674675 0.86125946 -3.8728805 -0.6699103 6.182994 -2.6561728 -5.431262 -3.0738153 3.640337 11.131944 -3.0601633 -4.598712 -9.706175 -4.5739007 0.23917001 4.6678 -6.387127 -1.0201745 8.40456 5.5336485 4.2264175 0.49032933 -0.29895222 1.2629061 2.2992506 -5.8762546 2.0155582 11.779318 -6.1041956 2.5509038 4.188594 3.9062626 7.3312964 0.042820364 -1.5308123 -7.3871746 -0.9509711 -1.1370821 -3.5123641 8.750169 4.7591395 -13.016907 -0.6833844 -0.199454 3.9286819 1.3203984 4.1799707 -14.290106 -4.7686925 2.554497 1.2489992 9.566741 -2.0722885 -9.27693 -12.80255 5.369974 -6.805791 5.9270506 7.5953007 -1.3965114 3.567243 -6.3186383 -10.943719 -3.9856906 6.652793 -1.7894267 4.487922 7.1799755 -7.050002 10.221901 0.07550736 3.5383713 -2.9218204 0.15086436 7.416795 13.7564125 -6.2672706 0.20757446 16.15088 -0.60630995 -1.6713531 3.2282107 -1.2852877 -0.6225377 -5.407748 0.65599346 6.769544 4.4123263 6.709271 3.0758576 5.3544636 -5.9390206 1.7754987 -10.107828 1.2516941 3.9453487 -3.035466 8.327489 7.6743073 -12.462303 -5.830377 9.466121 8.960117 3.0733404 -8.311505 6.257333 -0.75330096 20.523317 6.873399 -3.6896148 1.4329782 -1.2816525 -0.14382872 -6.697439 -2.072483 -1.6023755 5.7318363 -5.049431 4.5641603 3.4494495 0.25564677 2.7906003 10.695314 -0.27871716 -2.0726228 -9.649283 2.006239 4.382212 -1.091569 -2.1689565 0.66470045 -11.323984 -2.5343263 5.924556 8.204699 1.3724347 -2.432287 1.7367067 -1.7674558 2.14882 8.60311 -5.024949 2.0577106 -3.485259 4.001911 -0.05817886 -2.9803731 -1.9859993 0.26192722 3.2201705 2.368266 0.8733631 -1.35527 -3.8701572 -1.7228019 -3.8853536 -7.1590376 11.70537 -4.5809584 3.0082567 -5.1405573 -0.44237372 11.404319 2.713055 0.7829114 3.8981001 1.3809581 -0.80429024 3.5121987 -0.14759582 0.9428096 5.674616 -3.3371077 -2.1284487 -0.58766353 5.753158 0.24442303 8.198559 0.7649168 -6.7050767 5.132504 -1.0149249 9.657151 9.737564 -5.264889 -8.862324 -4.363485 4.5100694 -9.234531 1.0273873 -6.046223 6.0218163 -2.216122 3.4856262 -0.959732 2.6040933 -5.80175 -1.1304454 2.7265937 6.6865115 0.9561882 4.090219 3.050356 8.347641 5.812416 14.69394 0.7990643 6.0670805 -4.313327 4.340808 1.3303401 -4.668326 -3.162807 -9.319451 0.9903109 11.01279 -1.6891096 -1.4944545 -2.3464286 2.2908971 2.1566563 13.5040655 3.4209635 6.326908 -7.6350884 10.914705 -2.695767 -3.5465364 1.8801856 4.3298397 1.3285061	Pentaerythritol tetranitrate is a pentaerythritol nitrate in which all four hydroxy groups of pentaerythritol have been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to those of glyceryl trinitrate, but with a more prolonged duration of action, and is used for treatment of angina pectoris. It is also one of the most powerful high explosives known and is a component of the plastic explosive known as Semtex. It has a role as an explosive and a vasodilator agent.
51538465	-1.7646743 4.0466266 -5.6124797 -1.4401019 -3.5928874 -5.5588374 -5.136292 1.2516307 3.794661 2.3391173 8.830895 -9.8966255 -1.7556846 16.181337 7.2935395 -1.8887935 10.214605 -1.218141 -15.758788 3.4481623 -1.3778573 -11.145501 -0.7486248 -1.1717867 -1.156514 -0.66138774 -0.6861839 12.1450815 -1.9288515 -5.567152 0.87325656 -2.1573114 3.4905825 5.7681985 4.8935714 4.3337855 -0.9021248 2.7006845 0.37054834 -2.1846497 0.10375862 1.9387859 -0.15964794 -11.272271 3.0260324 -3.441514 6.035639 -5.6951346 3.8358896 6.348142 5.570685 -3.7929997 4.9468966 5.7078896 0.0984303 5.6045837 -6.2847238 -3.6033154 -4.7248673 -2.8456914 0.88019866 -2.9482934 -4.127449 3.3171084 -2.2429116 -2.75652 4.4308596 8.766937 -2.1405015 3.9653363 2.2043664 -3.380455 -4.558219 -0.8695565 -0.74549115 -5.213809 -5.9116125 11.621376 10.399467 10.725924 -1.4657644 -4.2317634 -1.4813497 2.6057153 1.0181385 -2.1019795 -1.7774433 -5.7266955 10.409551 -3.9160473 -2.3399186 -2.0229917 -0.058568463 -1.2896851 0.98383975 6.2175155 3.1111994 4.0242534 -3.3256226 -0.9844452 0.8632964 -13.460956 -9.67782 -0.91141486 5.3670025 2.6325464 0.21613501 -6.167557 0.86152405 -1.6580143 -5.913349 1.621135 -2.8683643 -3.1422455 8.185696 -3.3905213 0.15723774 -4.5722146 4.287137 8.540182 5.8004336 0.9044563 -3.8373723 -2.3434877 7.629749 -8.4622 8.543047 1.8089858 -6.3837647 5.4297276 3.707313 1.616765 -9.094379 1.2749647 12.174095 6.1627064 0.08736655 -0.6977697 6.295094 12.236998 -5.232856 -3.7757375 -5.638111 4.185265 6.978767 -5.9849453 -4.4795513 1.1485838 -7.1456184 -1.4136462 4.742529 -3.3672438 -18.711346 3.7442727 -2.5709245 0.450916 7.9664803 2.5305388 -0.14493008 -7.294644 -4.014639 4.2774587 -1.1583816 -3.861956 6.8570933 -3.796001 11.35609 6.8740306 -5.866276 -6.2168217 0.43413478 4.8407946 4.4583373 -2.441507 -1.3236556 -2.4108171 1.2845352 3.4482613 -1.5588108 2.8277934 1.9373665 -0.6309848 -9.468883 -6.2100663 1.8295779 -5.8412604 -9.783256 7.3378396 2.100923 2.6580596 2.7513704 2.2012827 0.7750815 0.93294704 -3.894832 -2.1222472 3.74339 -5.8118224 -0.21635418 -0.4932317 2.2108648 -7.1426706 1.9770237 6.054352 -1.005823 1.0382552 1.2756171 -3.180027 5.570045 2.47142 -2.5918598 7.6129537 -1.305472 -3.606916 2.7386022 -0.67403835 1.2994568 4.741881 -0.72850335 -1.4422188 2.8109813 -8.984069 -3.1880794 0.6668074 -4.7746572 -4.8185935 7.1623363 -4.338546 3.9771304 -4.902254 5.3304625 8.041976 2.364777 -3.7331321 -0.81059146 -0.18348 -0.8750226 -2.4820073 0.70565087 -6.397422 -2.2212796 -4.6452675 -6.782661 0.2852977 1.1586533 -2.6239674 4.4256277 2.1370018 -1.0062466 -2.2989018 1.084718 4.661369 2.0706244 1.020723 -2.105435 -1.2193584 3.67783 -4.982946 3.2108548 -4.7454557 -1.7328657 -6.3945317 -5.445197 3.6717203 -5.840832 2.086728 1.3627813 1.0751717 1.4307013 3.2972894 6.021548 -3.222314 0.63862956 12.172724 7.5687876 -1.3973148 6.3189254 7.0606637 3.257828 -3.3869848 -14.170698 -5.637223 -6.5683103 6.742087 6.933528 -7.2367477 -0.66617024 1.9258027 8.594009 2.0649881 1.0284203 1.5320784 10.750174 -0.54706 -0.17742595 -6.8850765 3.8017204 -0.81351376 2.055455 6.51515	Deoxyherqueinone(1-) is a phenolate anion obtained by deprotonation of the 4-hydroxy group of deoxyherqueinone. It is the major microspecies at pH 7.3. It has a role as an antibacterial agent and a fungal metabolite. It is a conjugate base of a deoxyherqueinone.
5312787	2.5426426 3.90022 2.2190106 -10.543143 3.3224676 -6.1616306 -2.0987203 9.172055 -7.3247356 4.542901 5.4536653 -12.451287 0.41640422 -5.4872327 -3.0025315 -6.10128 -3.3508222 8.474776 -11.572562 -1.4492723 -7.4554563 -4.8512545 -0.304999 -20.272745 -2.6401927 12.922072 0.6669515 11.332004 -8.449399 -6.4289274 1.4413574 -6.55978 0.23773538 8.103891 8.649518 8.392423 -9.037008 21.956175 -3.8825703 11.087216 -4.3582993 -13.864626 -0.39599365 -1.820308 -14.607025 -0.4128274 -4.6803102 5.27684 -1.027519 9.89122 8.949988 5.535251 8.102363 8.255113 6.402177 -11.331205 2.0088997 -2.000099 2.4116628 -4.3581924 -3.3058639 -15.594325 1.0557636 17.39364 9.431298 -0.08008057 -2.409043 -1.4222798 3.845919 -3.613136 -0.4132987 -3.5431654 -4.7794347 9.617187 -2.875532 -0.60427135 0.12892517 8.302568 1.2396877 1.0760297 -10.045259 -3.8117483 0.58261824 9.176251 3.405548 0.014271572 4.6397943 4.821356 16.585426 -8.398235 3.5637298 10.574618 8.922512 -2.012673 1.6838185 -3.1064663 1.3619372 -0.860672 7.0974536 12.4708 7.7779818 7.546731 -7.646063 -0.83735096 -13.123931 8.495932 3.004007 3.9522703 6.704686 12.82203 -6.3202295 10.861367 -10.617096 -2.545049 2.3087802 -2.812777 -1.0428677 5.253141 7.6674547 15.097877 16.403852 6.9152393 -12.232729 -0.7496227 4.53165 -19.819935 8.797809 14.106304 1.9023029 7.4429493 16.210901 -11.562298 -4.5887895 4.934411 9.232656 -3.7167518 8.062508 4.5332875 19.766329 -2.389204 -11.2633915 2.8520536 1.5784563 7.465318 16.151255 -21.489906 -9.361763 16.509863 -11.964188 2.5925326 6.3918905 -1.0991166 -8.399906 4.215816 -9.060728 6.9367604 9.563435 15.345842 21.365358 0.4415468 -13.944975 2.809485 -8.820453 -10.63621 10.895899 2.6224356 8.679199 14.167115 -5.5733466 11.000424 5.857708 11.099037 -1.7364069 0.46830073 -3.7401056 -1.4851307 19.56482 6.79963 -19.33484 -19.125128 1.7789481 1.0228999 -7.0363626 1.9939269 10.53029 7.3802285 -2.767216 0.5707186 8.00434 13.655155 4.54495 17.832853 -5.4432163 -0.16105947 -2.2259867 3.1995187 0.5862033 10.878098 8.70559 2.1117384 -11.810271 -1.6110514 5.4151053 5.973112 2.4587078 -13.733435 1.4569757 0.5817445 -0.27104536 0.47232905 -5.813633 -0.7052461 7.8963165 -14.735372 1.2230359 -3.1744132 -12.382651 -1.9663168 13.317996 -6.0987997 -5.3324604 8.359544 -7.9716377 7.220429 -26.4285 2.781856 -7.074051 1.1666477 -9.807086 11.885326 -1.3542069 2.3487537 -9.348694 -5.3838296 -0.58034617 0.75408447 16.449532 1.8760035 -5.892245 3.2138474 -1.7586237 -6.4848433 4.002164 -3.4534898 4.9680758 5.3943987 4.649664 -4.482507 -6.221442 10.627865 9.2012615 -2.5778384 -2.489841 3.5952384 1.78482 -4.572035 8.503887 -12.530743 -11.250365 -7.0285983 0.8343635 -9.472335 -0.073348194 -5.8817387 7.525976 -1.1344208 1.7222282 -11.446637 10.760524 -4.8002295 -9.510806 -5.032326 2.629738 4.1975336 0.37286574 17.029892 -7.1519003 -7.507933 9.729085 -7.401596 -8.406515 -2.622423 -3.9389768 -5.9751034 12.186526 4.5726314 2.066005 0.53691655 9.813509 8.852787 11.78262 2.8401213 7.6244073 1.2885685 5.036093 -10.655861 9.962091 -1.5795152 8.136244 8.459999	Omega-hydroxytriacontanoic acid is an omega-hydroxy fatty acid that is the 30-hydroxy derivative of triacontanoic acid. It is a straight-chain fatty acid and an omega-hydroxy-ultra-long-chain fatty acid. It derives from a triacontanoic acid. It is a conjugate acid of an omega-hydroxytriacontanoate.
91826580	12.894917 27.454681 14.008637 -33.81133 12.140973 -41.43649 -10.534125 31.222284 -15.552426 18.8377 28.095875 -43.046974 -1.8029451 -14.406373 -6.6365275 -23.876598 -3.5568297 18.673323 -57.65376 8.479664 -36.168163 -32.49656 -6.198299 -61.2988 -19.331362 32.36631 5.1362734 42.958885 -29.169395 -31.559372 5.3671103 -27.018003 -6.3714476 33.511734 43.41128 25.796734 -25.708946 72.58924 -8.338279 35.534527 -25.53442 -33.22362 -4.610368 -12.980689 -52.22544 -2.895149 -10.444626 18.957762 -5.539853 44.634003 44.44896 13.790786 34.443016 26.137745 36.976784 -34.243954 7.730576 -2.0967064 -7.194854 -16.14451 -2.8143995 -55.75092 9.206962 61.399746 23.703518 7.9033093 3.5282624 -4.7479515 20.589989 -12.316923 -2.8949142 -1.792618 -36.60876 33.831394 -12.05712 -1.7635427 -23.854939 34.51162 5.2736073 11.515252 -42.557766 -17.346119 -5.2491374 30.625063 15.77181 -6.9691696 27.195131 20.122044 62.779083 -27.400558 10.847712 30.676392 23.222017 0.23874497 -3.0844758 -5.721225 22.246033 -3.84116 27.37621 27.784218 34.813957 23.40417 -34.910694 -7.117018 -37.950706 22.879726 5.967832 0.36197835 15.303042 52.53605 -32.246986 25.315586 -34.642612 -4.122156 19.794907 -5.301817 -9.213051 19.861828 38.1735 43.066254 60.718082 16.482958 -45.859905 -8.208815 23.577185 -79.55542 51.90449 58.536526 0.32982737 36.496525 56.13486 -25.276545 -32.19401 39.336304 49.00709 -8.584498 26.412355 11.428409 73.46947 9.009153 -34.621937 2.8135016 -2.1047757 26.536386 68.81956 -74.21694 -22.36886 63.829937 -43.37652 10.312615 23.2649 5.440089 -40.398415 11.408441 -23.07676 21.989883 45.51641 58.26492 82.54012 -6.4580164 -61.290268 11.402767 -37.668217 -35.679993 36.741444 -3.7736776 52.483902 47.825542 -38.758312 32.8048 28.38956 53.354477 -0.35925606 5.4422684 -15.286895 -5.8408957 74.626 36.251236 -53.423927 -65.19577 0.86030835 8.901307 -30.913168 6.7109547 32.213154 17.25557 -11.308613 -0.04545497 30.947994 40.987442 17.758905 68.01343 -8.390205 3.9273067 -6.581671 6.8312836 10.311445 31.187063 19.016792 9.247472 -38.842842 -11.100509 23.520824 32.243965 15.328008 -30.604958 6.182662 5.986517 5.7615047 20.071276 -19.058243 -10.605841 17.655378 -41.00792 -6.740003 2.811655 -35.21922 -9.808927 47.07744 -17.565365 -20.099787 27.105047 -27.309233 30.78371 -86.19913 1.5259626 -30.42862 6.340557 -29.3884 35.655834 2.2246046 15.793301 -25.583868 -25.867523 7.5111675 6.817167 65.64387 -2.6724687 -30.337187 1.0710292 -2.8294647 -10.891941 17.30266 -16.831467 26.669903 13.477429 12.512964 -16.55694 -21.013092 27.621382 31.625137 -2.235032 -11.691615 8.9944315 8.466398 -3.4751644 28.012974 -44.667156 -31.856747 -14.73428 5.43734 -31.020048 3.35897 -24.380291 34.375053 -4.005014 2.621542 -23.531328 43.938572 -17.632832 -20.18214 -16.517334 14.327479 9.696569 21.447248 55.71689 -21.729189 -33.792854 37.651165 -12.630179 -21.556772 -10.355755 -14.936294 -7.911065 45.216496 11.331041 8.277033 -15.197922 31.785645 18.90393 47.083416 7.770196 41.232 -6.726783 20.08029 -52.54708 19.218353 -2.368158 24.37404 31.293217	Palmitoyllipid A(4-) is a lipid A oxoanion arising from deprotonation of the phosphate OH groups of palmitoyllipid A; major species at pH 7.3. It is a conjugate base of a palmitoyllipid A.
87314054	0.8741292 14.655073 -10.20799 -4.625036 -11.0769 0.42934966 -8.693563 5.6894 -2.1579566 0.94725794 5.888317 -12.438946 12.806665 31.376036 2.4422903 -7.805474 15.283909 2.8622324 -20.344173 5.473136 -3.5584517 -5.780743 -1.9229351 -13.8397 -8.19892 -2.2547762 2.2942 14.308642 -9.228416 -7.488038 -5.840402 -0.67896444 6.019433 12.130387 10.081855 13.608652 2.1425385 8.672929 -1.8566058 1.620372 4.2074094 -6.445844 0.41575164 -15.61978 -7.454032 -1.8888019 3.5923233 -1.8436204 2.0250928 0.6969662 11.13889 -3.454346 7.167167 16.16076 0.25298432 -0.80057764 -1.7792184 -9.073721 -3.3115273 0.07037467 -1.1553172 -1.4611971 -6.1207023 13.162229 -1.9132922 3.072807 -0.22175263 11.067519 4.61968 -7.640651 12.347429 6.471821 -14.231865 -9.758925 -2.8739657 -3.8522334 -13.351833 16.3064 21.04395 18.172308 3.5403724 -10.249092 8.86072 13.484378 -0.6840468 0.8260434 0.20182323 -0.5740764 10.394977 -11.501503 -10.833372 4.795843 9.304074 -0.9988203 -6.7527976 8.629588 2.660638 0.6843915 -4.9362392 2.6912901 4.953184 -17.502354 -17.180964 -7.6217036 0.39894736 2.9881873 7.697937 -5.148735 3.7207332 1.392375 -3.3478575 -2.7026765 -17.546894 -10.806122 0.51375246 -3.7903714 1.8989804 -4.755681 4.918185 15.250627 10.903504 -3.3628535 -11.596935 -7.470561 11.084572 -18.041893 14.87973 -1.0365384 0.47667265 9.567643 12.046777 -12.433773 -17.335886 -3.5845277 22.35074 0.928937 3.42309 0.13404809 20.69543 17.604355 -6.35254 -6.0050983 -2.9016967 12.427614 12.729403 -11.038351 -5.5157437 8.293395 -13.14064 1.7152748 1.8716737 -2.6332948 -40.603745 4.7896996 -0.31230092 -8.709712 8.838132 12.636301 8.640897 -15.147963 -4.8998384 11.859097 -7.9536324 -7.7662387 9.526454 -2.7931564 6.702829 12.806219 2.3119967 -0.24497443 -6.6023626 3.8431873 6.301362 -5.7331963 2.503788 -2.8227904 13.381527 2.8354957 5.3399053 10.111528 7.745562 -6.261545 -6.875183 -9.414941 11.3309555 -13.4940195 -21.884659 9.418318 7.2318735 0.118570104 20.504467 14.2118225 -0.3353715 -7.495177 -5.6474795 4.4223275 8.649909 -8.005488 4.4585996 -1.6328156 -3.375949 -9.269326 6.0057735 4.642489 -6.5996103 0.49136475 1.949465 -15.202074 12.846207 0.31519955 3.7889507 20.725777 12.40317 -1.100977 15.45192 -5.161139 4.8421693 2.1939287 5.510055 -0.06535421 0.26340374 -8.663234 -11.233219 3.948885 -23.406654 -2.4578307 10.44044 -12.187611 1.8607109 -11.159378 2.497348 9.757006 8.642839 -14.950871 4.2121987 -3.7284367 8.214923 -2.232453 4.596006 -3.4285345 5.774674 -10.062158 -6.2386856 -7.1954155 -2.016106 -4.0933013 5.768428 3.3622005 -1.1371047 4.792164 11.272045 7.3333807 -0.20740095 3.3709779 -0.66729784 -1.2092384 16.43555 -9.027195 -3.7593591 -15.192196 2.760751 -11.250308 -14.130892 0.8560313 -18.080214 9.781509 8.1066475 -1.5014527 1.5334662 3.6916094 -4.595801 2.3419254 9.142029 13.40761 -2.1789012 -4.629728 7.0250688 16.52389 2.5897553 -12.683751 -21.93746 -4.5124583 -11.675509 5.450895 7.2313423 -5.404209 -2.9585075 0.63550895 13.453386 -3.336297 1.6453645 3.051413 14.162551 -3.656081 2.5660305 -3.468928 5.895025 3.4688318 0.5182822 5.9328074	Biliverdin hydrochloride is a hydrochloride obtained by combining biliverdin with one molar equivalent of hydrogen chloride. It has a role as a human metabolite and a mouse metabolite. It contains a biliverdin.
135446206	-2.356956 4.0107584 -2.6134613 1.5131159 1.5427208 -3.6116478 -4.447175 1.6426916 2.5346634 -0.3541981 0.92997605 -3.2395477 1.5535241 6.126177 0.14980808 -0.9179003 2.7811666 1.9434903 -10.850215 3.2518954 -0.50413907 -1.4000854 -1.9369376 -3.282405 -2.0643454 -1.3698918 -1.4041438 2.895669 -0.8746633 -3.2681544 0.29004848 -0.22395281 2.7042055 3.949867 4.7932744 2.117334 0.8427506 1.8787074 1.9237257 -3.2382905 2.041404 -0.42163137 -2.9973483 -3.3311608 -2.5420785 -1.3348572 2.6921234 0.28503507 1.0321248 0.5099714 4.0580516 -0.24671593 1.3281822 3.3753307 -2.2332428 -3.230211 0.33066523 -4.213296 -3.2205768 -2.719421 -2.7545588 1.2533909 1.1519562 1.7365769 -2.343356 1.2340221 -0.90146875 3.1151419 -1.6328473 2.7890487 0.9759857 1.9761899 -3.7275865 -2.4803438 -3.8078446 1.1877431 -3.3829525 2.728868 4.8752475 6.274022 0.58655316 -2.267057 0.9561212 5.531707 -3.3534298 -0.048075944 3.1730924 0.03660083 2.5274894 -2.0497084 -3.2140982 -3.0858603 -0.9586369 0.3740823 -0.40426192 1.2665573 0.6751741 -1.3506993 -2.6236737 1.1189076 0.003493309 -1.224691 -3.9359677 -0.41824183 3.0144515 -0.3330537 4.3606544 -0.34246036 -1.180486 2.3034453 -1.3924247 -2.8466709 -1.8049275 -3.391453 6.2943664 -2.2591064 2.8555164 1.3570586 2.6835136 5.0443645 3.3197834 -3.0305789 -5.4286485 -1.0964968 4.6371565 -1.6076318 6.9830728 0.8808691 0.22979558 4.541202 4.0988483 -1.3376658 -5.884284 2.4494534 8.319616 0.77015734 0.5635783 -2.8465517 3.5899203 7.3769393 -0.025473341 -2.829921 2.2869444 4.3645926 5.1921973 -0.3566538 -2.9394135 3.6699948 -6.3727927 0.25677013 3.6324825 0.7812889 -9.5104265 0.06661528 -0.8342371 -0.7417241 4.7632213 0.49593458 -0.21226257 -4.54686 0.76478255 0.6475193 -4.0513515 -1.5082155 3.4178562 -6.1397834 5.8432684 2.88498 0.5924829 -2.3034322 -3.1501334 -1.9479932 5.1148877 -5.3846927 3.399021 -1.9179596 2.1015081 -0.9076986 -0.05554971 0.84372604 2.3967273 -1.7431551 1.2946453 -2.521698 5.152868 -3.461665 -3.3540976 2.1616082 1.4910129 -1.7235017 8.583963 0.41137335 -2.3671653 -1.4369842 -4.0519104 0.5840603 0.19340917 -1.93243 -0.138263 -2.5626318 3.7459292 -5.6207952 3.0233042 0.2222738 0.6097558 2.2690349 0.54833823 -2.6925619 4.2672634 1.0889611 -0.43229967 7.688301 2.182615 3.5120416 6.0521026 3.169385 0.45447442 5.2533927 -2.2583272 -0.8692746 1.0500392 -8.193176 -2.1648777 -2.2624493 -4.6314793 -1.1190386 1.8583694 -5.989389 2.930765 -2.733304 -2.3787305 4.9353323 -0.7512255 0.005573392 -1.663114 0.44575197 0.7588552 0.09120727 2.7585227 0.16215432 3.5209584 -6.4755054 -2.7384577 -0.7863554 0.33526802 -1.6596298 3.373225 -0.3342769 -0.0099199265 2.756722 2.493234 1.6116936 3.3880036 2.012114 -2.7396526 1.6446286 2.426392 -7.7519064 2.4390202 -3.089736 -1.8891859 -2.2009234 -4.6836486 1.3349743 -3.1143737 -0.05765769 1.9400066 2.0826945 1.3705149 0.3067565 2.2775722 1.1121427 0.51255715 6.590182 6.1978188 -1.938957 4.5013366 2.6891227 -0.48148125 -2.9778483 -2.794128 -5.149721 -4.70568 2.1872056 2.0170832 -3.2235787 -0.06421429 -0.22271912 2.1559784 -2.5966392 1.2068795 0.5183752 5.37067 -1.576477 0.08105375 -2.9563692 -0.2842792 1.9120103 1.2037933 1.595691	7-cyano-7-deazaguanine is a pyrrolopyrimidine that is 7-deazaguanine substituted at position 7 by a cyano group. It has a role as an Escherichia coli metabolite. It is a pyrrolopyrimidine and a nitrile. It derives from a 7-carboxy-7-deazaguanine.
72715773	-3.7855318 16.17397 8.300034 -0.8107063 3.538154 -39.722343 2.8050966 -0.46106222 23.91336 7.8339405 -2.4907558 -10.968273 -21.651752 16.84342 10.089042 -5.2024117 10.907513 -15.523716 -50.7985 22.720194 -12.16655 -28.718452 -21.814642 -10.73885 -19.756044 6.244442 2.1788113 12.649243 3.0173168 -11.005198 4.6801915 -2.882083 5.7529273 17.637648 36.562027 -1.4150684 -10.979301 22.041409 2.5968378 -0.3198 -23.43871 4.854988 -5.184422 2.2050192 -6.6514683 0.10466255 -2.8687944 14.115108 -0.77642715 42.77458 12.923864 -6.1478143 19.64535 0.39468724 29.445683 0.66448873 -7.418487 17.500221 -7.6160517 -4.7315507 5.6317124 -15.2028675 1.6311245 12.506362 -10.059606 -1.7527037 6.8217716 8.613157 -2.3815596 -15.654984 0.622895 9.630846 -18.209583 10.695139 0.7394154 -12.852285 -32.535423 25.077486 -2.8212752 5.982072 -18.00176 -13.525513 -9.253996 6.129591 10.281182 -3.2101278 18.608301 5.5940304 16.847374 -8.624133 -2.259634 -0.87714624 -1.6892846 3.3575923 -3.2812748 -11.852853 15.127079 6.305583 2.3807487 -5.4299917 19.299767 -0.7022096 -26.07921 -0.3691098 18.704098 10.257036 0.70107913 3.0827034 3.7031243 9.295192 -14.754945 13.574655 8.804343 -4.9117265 30.158794 -19.339466 -9.0086565 8.938984 21.161879 16.154675 20.842396 7.8051014 -25.695726 -6.5690923 10.659587 -41.947083 31.905598 15.464663 -25.382015 15.89164 0.8766513 4.358744 -21.735142 31.949108 43.447624 10.529048 11.730889 -6.0827575 28.977365 27.147617 -18.77879 0.9911662 8.141183 7.6250987 44.348743 -14.039396 -17.547394 33.72845 -27.530203 6.090905 20.473574 9.143474 -17.266928 6.907106 -3.3995018 14.709758 37.718987 20.846674 39.179337 -8.930392 -35.601814 2.740659 -16.68012 -1.3012341 12.878877 -4.497138 57.57906 14.90213 -19.436003 0.28899762 16.835867 22.93592 15.054231 -6.7370157 -6.1915727 1.5919344 24.42823 22.634562 -7.583741 -5.2106075 -22.239557 4.8834395 -19.958755 -1.5298212 3.8431332 -7.346613 7.900429 -16.966272 6.9292483 -1.8798474 13.285146 12.625486 3.4860327 13.927936 0.98961866 15.11558 1.9601264 2.6953695 4.788284 4.389223 2.036775 -2.5721338 12.230529 27.374163 11.916657 -2.9319558 -8.054681 1.9194244 -2.0746224 16.906496 3.0873427 -5.6956863 -16.409178 -10.71142 -11.4110565 16.328995 -3.8117192 1.209297 9.093586 -13.612011 -5.5652866 -4.401539 1.0392668 18.831264 -10.010942 -20.905851 -20.801796 4.186668 10.559107 8.310526 0.85330003 5.731138 6.345056 3.6526592 -5.7241955 2.8345032 25.453016 -0.92428434 -27.37276 -11.851119 -7.580471 -4.54215 -0.9971426 -3.0941675 18.7006 5.7036514 3.153026 -14.65863 -3.8664346 -4.0819936 7.022457 5.969298 -13.172651 11.946365 14.990272 16.992802 0.06349765 -32.250267 -14.006194 7.8026204 -15.50583 -12.299685 5.589411 -2.5807812 6.544367 -9.441205 15.146788 8.739948 18.7473 -3.1585028 0.48476177 1.6584138 1.8127711 0.14431255 31.68956 30.011162 -2.66394 -15.092775 13.965678 12.094083 2.8199208 -9.426833 2.4088092 -0.9438659 21.08022 -17.7205 -12.12509 -9.37744 24.721842 7.24204 7.288651 -10.02107 34.902004 -2.6791286 10.261563 -28.310343 -3.9750361 -8.174946 15.449351 7.942646	Alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]3NH2 is a pentasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 an alpha-D-mannosyl-(1->2)-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl linear tetrasaccharide unit. It contains an alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-yl group.
460605	4.273092 7.2394624 2.3030298 -5.1984158 5.3587627 -6.6736917 -2.1786516 5.858323 -3.190345 3.926343 8.519143 -7.569747 1.0596327 1.8073848 -0.43885624 -5.2474227 -2.053871 3.8426826 -13.739091 1.688741 -6.12715 -7.2555094 -1.8886116 -9.21844 -6.7171855 6.5738316 -0.7027895 9.754915 -6.0602493 -8.489874 -0.22690135 -5.65381 -2.8133483 5.610645 8.227329 6.8359265 -3.1636043 15.7207155 -1.7835071 5.381384 -4.4623275 -5.128978 -3.1925828 -4.5108075 -11.159009 1.7359071 1.8470788 1.1429745 0.008603483 3.2301452 9.706824 0.9338236 7.4191365 2.7170916 7.946868 -7.325818 1.9318497 -1.2671074 -2.9013007 -5.5083127 0.025524095 -10.947313 4.470373 11.458002 3.8831885 1.8585023 1.816092 -3.4176996 5.447828 -2.3331153 -0.48309642 1.300431 -6.8176866 6.308881 -1.002493 2.544801 -6.815085 5.7372046 1.9794812 4.8540883 -5.597272 -1.7909576 -0.32637545 4.9415054 0.80075717 -1.2131221 6.8963623 5.7175994 13.37929 -4.0525684 -1.0494949 4.7146177 6.2090173 -2.0472503 -2.4721267 2.135748 6.1472416 -0.87520266 6.5930057 6.495936 6.524678 4.6428623 -3.6312387 -1.2072586 -10.8369055 2.40033 1.0740279 -2.9951873 4.41683 11.557154 -7.1168523 1.2155493 -10.550651 -1.3163245 5.8562727 5.0137954 -2.495015 3.1151965 5.490663 6.8661957 12.534667 1.675941 -9.847126 0.04237899 3.9187512 -19.508415 11.62061 13.602202 1.2250512 9.52395 10.356168 -6.128911 -6.1703343 5.329829 8.382449 0.87694764 5.0753055 2.7938905 15.492948 1.7088084 -6.5563297 1.2846134 -0.8692241 4.604433 14.498769 -14.926821 -1.2990515 13.281657 -9.221015 1.9148016 5.478781 1.0295879 -11.719093 1.6938323 -5.2089033 5.758469 6.018949 12.713794 16.393444 -1.9802643 -9.654504 4.9089484 -8.130489 -7.653054 9.721863 -1.8643132 7.516553 9.763265 -6.3627453 7.9587603 8.622467 12.671775 0.8851632 1.3279094 -2.4073703 -1.046701 18.467651 5.927456 -8.48994 -12.304605 1.1452681 2.4577994 -6.660047 -3.5157318 7.33478 3.858234 -3.985122 2.7868407 3.2420964 6.835413 5.778708 14.964761 -1.5728495 -1.6234921 -0.45111185 -0.04615377 1.3215117 6.4998374 2.016535 1.6358619 -8.428883 -2.3784847 3.4263906 4.076553 4.668042 -3.1654909 0.33278388 -0.29296407 2.334633 3.9494581 -4.0871925 -2.0927224 2.213166 -6.7959385 -3.1199481 1.7740339 -4.930165 1.6844193 11.813529 -2.7884912 -3.322984 5.2918863 -5.1521263 3.5805783 -16.444843 -2.17704 -5.7506046 0.69930816 -3.0026407 4.9376316 3.4385693 5.24341 -4.638601 -6.888335 3.4407647 0.307064 12.135881 -1.1164057 -6.55251 -0.8112141 0.26695484 -0.4982983 4.3717766 -5.0082865 6.505735 1.9273218 0.6655168 -0.74030745 -1.2935514 5.9604692 3.7627316 3.2689044 1.550419 0.7253201 0.7226751 -1.610649 4.756686 -7.8531594 -5.535564 -4.4029818 4.336783 -5.6660023 -0.29407358 -6.7405887 9.972005 -0.40405262 0.8825601 -6.0391765 7.1207876 -4.126515 -4.3480916 -1.0955303 4.5824304 0.80673635 6.2476482 11.565996 -2.999267 -7.560934 6.141138 -3.1044416 -1.2495918 -3.3840659 -5.2018876 -0.9141982 9.070201 1.7145036 4.0039163 -2.3996062 5.0804296 2.4421864 10.093447 3.612022 7.825817 -3.8542316 6.3663754 -8.867218 -1.5024397 3.9652362 5.185114 6.801439	1-lauroyl-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as lauroyl (dodecanoyl) It is a 1-O-acyl-sn-glycero-3-phosphocholine and a dodecanoate ester.
5312788	-0.3169291 1.7085983 -0.5577359 -2.5613136 -1.045652 -2.5881147 -0.44401973 1.7585484 -1.428366 0.82665443 0.85488 -3.9669821 -0.20650193 -0.04176101 -0.68812484 -1.3902711 0.02721341 -0.13928577 -4.078256 1.0184091 -2.4291203 -2.6919467 -0.8299835 -4.082044 -1.235744 1.5398049 0.7649091 3.1224694 -1.9356207 -2.830337 -0.118201494 -1.7041175 -0.20498447 3.236493 2.3666313 2.8396442 -1.4705133 3.7960339 -1.0146341 3.033217 -1.425132 -1.2827426 -0.33320647 -1.1798021 -4.000385 0.14080985 -0.27893442 1.1979731 -0.2448422 3.0095751 2.2259705 1.048262 1.6594412 2.4276586 1.4043941 -0.7761507 1.321592 -0.014404878 0.40050116 -1.7309582 -0.36628675 -4.293797 1.8755312 4.3648586 -0.070642255 0.27686962 1.5559648 0.1464598 0.7152924 -0.25677475 0.8907138 1.8660183 -2.5432272 1.0239229 -1.3160131 -0.906431 -1.3196641 1.8489981 0.8382102 1.6606892 -2.324215 -1.2529864 -0.264577 2.3438718 1.2425747 -1.8375851 0.5927857 1.581175 4.087231 -1.408697 -0.56758434 0.95530725 1.1735122 0.47295654 0.24365081 1.0929294 0.057934105 -0.110067666 -0.06228572 1.276572 1.5992709 0.17057827 -2.4045203 -1.7255452 -1.7106638 0.94783854 -1.5747924 1.0906844 0.07811584 2.2314696 -1.6835853 -0.2729138 -3.0297291 -0.62504715 -0.17670316 -0.75626534 -0.11602771 2.0266306 0.9762014 3.1710863 2.1030056 1.527849 -2.3358061 -0.05201237 0.12919793 -3.21167 2.827538 3.7933486 -1.332774 0.82959914 3.8313603 -1.1423166 -2.361639 0.80879706 2.3706088 -0.9209876 0.10088523 1.1674402 6.230868 -0.10558138 -2.268847 0.15595439 -0.5445955 2.6234984 3.6879785 -5.728884 -1.854676 2.534509 -2.3597791 0.9633653 0.47335607 -1.0793548 -4.2820663 1.8613986 -0.40240735 0.5057442 2.862127 3.5083663 4.268527 -0.7738538 -4.031835 0.9110922 -1.0816433 -2.825325 1.2643458 -0.8426033 3.5293803 2.352763 -1.4943398 1.6120468 0.4677414 3.0953677 0.40139 0.35514417 -1.2448422 -0.6184295 4.815706 2.91963 -3.7088754 -4.3795795 1.1045762 -0.8023464 -2.8082175 1.2015555 2.9425812 1.8340318 -1.7328644 0.79260796 1.5914408 3.2666934 2.222765 4.228767 -0.28625995 -1.2010677 -0.2604873 0.41053608 1.7133952 2.3278916 1.4960303 -0.15551618 -2.3021655 0.4792517 1.19486 2.412505 -0.03165094 -2.0676813 0.8144987 0.048979364 1.1560704 0.8444208 0.35189217 0.23235624 0.31065 -2.3739204 1.1955304 -0.3092092 -2.7110407 -0.61883926 3.103965 -0.91081417 -1.1337554 1.8754864 -1.852859 2.550018 -5.6108317 0.41978556 -1.3974489 2.0582407 -2.43968 2.2157576 0.6739683 1.003784 -2.2044997 -1.8770893 1.2038805 -0.28761673 3.0762835 0.15279242 -1.7355438 -0.7066941 -0.8182975 0.25173673 0.53344226 -0.23565826 2.0523756 -0.5372506 -0.24614632 -0.70936626 -2.0602732 0.73959494 3.072734 0.12351085 -1.0701971 1.4812738 -0.08596669 -1.0735309 3.030023 -1.6112517 -1.407145 -0.608969 0.8254932 -2.4735425 -0.45577607 -0.55160517 0.90176976 1.2046062 1.7455555 -1.8712837 2.2814538 -1.8702357 -0.9974681 -0.8365354 0.7807531 1.3706744 2.184093 2.7847133 -0.9630984 -0.84460795 0.32358575 -1.5528052 -2.9372585 0.60725635 0.45825857 -0.1353497 3.0307357 0.088035636 -0.66956586 0.16805361 2.8257167 1.105625 3.6175823 0.081624106 3.0701895 -1.9119378 -0.504895 -4.13589 0.7208089 -0.04126451 2.2836504 2.1381307	6-hydroxyheptanoic acid is an (omega-1)-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 6 is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a heptanoic acid.
114709	0.13520385 6.647657 -2.8067205 -2.0866427 0.7735746 -7.825971 -7.8460503 2.376551 -3.4903884 3.5207305 3.4559379 -4.8122945 -0.26126572 5.1142774 2.5583658 -1.6416554 3.5027063 0.65146863 -7.194281 4.344152 -3.5199773 -0.8779947 -1.5483589 -5.1777964 0.212006 0.32634756 -0.26509693 7.0434637 -1.7866453 -4.57034 -1.2308381 -1.6800865 2.432868 2.93387 0.36408648 1.7147567 1.8383707 2.2371306 -1.1155487 0.7702053 -3.8154504 2.9538155 4.294574 -2.0904903 -2.2262344 -2.8987317 4.851782 -2.799019 -1.0498977 1.021423 4.4663963 -1.0112041 2.7613785 0.42376512 -2.5233188 -0.042383056 -2.6624486 -3.2132077 -4.2165556 -1.0082134 0.3339955 1.0083742 -1.5037706 1.2843157 -1.7842569 1.7890836 -1.686366 1.9616029 -2.8431928 2.0692463 0.74386644 3.5220206 -1.6835518 0.0347057 -0.5472652 -3.066154 -3.6103153 4.885534 5.425653 6.741429 2.199357 -3.1016765 -0.20017454 2.5283728 -1.3938421 -2.6897776 1.6183469 -2.9963076 6.2965684 -2.0874631 -0.79283696 -5.082808 -1.7307782 1.740895 -0.23170066 1.4419756 -1.5632265 -0.2360763 -6.28791 -0.28386348 -1.8172127 -3.610068 -4.7735553 -0.4994755 4.2230635 0.8171985 0.041542232 -3.7913492 0.2875099 1.9496281 -1.2883602 -3.1690319 -2.0458183 -2.4518561 7.135195 -4.8249454 3.6584368 2.4682338 1.0121422 5.120703 0.9149294 -0.874646 -3.9074724 -0.16953707 6.465567 -6.3091574 4.7764745 4.862516 0.3613677 1.8171088 4.4754786 0.24672285 -6.53555 2.6534588 6.379534 3.5379384 -1.3068503 -3.166316 0.8538022 4.9504867 -2.2055442 0.091836765 1.51857 2.5510912 8.76476 -3.8973787 -2.9883127 2.6785357 -5.239405 2.575693 8.33758 -5.193747 -8.249733 0.6284195 -1.4029391 -0.42456108 3.601046 -0.1545223 1.4006137 -6.077528 -2.8713195 -0.9545674 -4.541417 -2.8226492 1.6293166 -2.6710026 10.063757 3.328457 -3.5989556 -4.065936 -2.044686 -1.2177941 6.166056 0.074362755 3.501323 -3.4776127 2.338283 2.2649908 -5.4323664 0.56816316 6.2818327 -0.0317177 -5.0758696 -2.0307026 3.0473354 -0.36108822 -5.6825957 2.0584655 -2.2360106 0.96589273 7.211023 -1.7985982 0.08966267 -1.6856626 -5.3196054 -0.3301171 3.628592 0.00720717 0.2588985 1.2177708 2.827649 -8.702168 1.1569319 2.4247303 1.5233946 1.1416008 1.3146248 -1.6349047 5.2932177 3.7243063 0.30343258 6.337877 0.49165705 1.2868447 3.7227566 2.0432472 -2.2403712 1.0217806 -1.5989444 -3.1636617 3.7448041 -8.132764 -4.752504 -2.9874403 -5.945868 -0.80289316 3.5528672 -2.973849 0.42149 -1.6464385 3.165246 7.0256824 2.2482414 -0.41295564 -2.2628748 1.0701046 -1.1968188 0.5667804 0.12829879 -1.9736547 -0.3935891 -5.6280265 -5.239459 1.4685789 -2.2492073 -2.839038 3.3693712 0.8839104 -3.282524 0.89212406 2.816404 6.8740854 2.560996 -0.20250466 -2.3292735 1.4426919 4.0081363 -4.242661 -0.32567814 -5.1393075 -1.2141669 -2.6436489 -4.851202 1.7741156 -5.959259 -1.746506 -1.6086147 1.6423576 0.77957606 3.3625312 0.9454507 -1.9844398 1.1181452 8.034232 8.095066 -3.737141 2.2803843 3.6764722 -1.8304114 -1.6053596 -6.933911 -6.326825 -3.5216684 4.094424 2.7681475 -3.935987 2.7401633 -1.0694588 4.0510826 -0.3026891 1.288517 0.29961798 7.148017 -1.9613609 1.6742666 -4.6673656 2.376923 -0.19487715 1.9696387 4.636539	Licarbazepine is a dibenzoazepine that is 5H-dibenzo[b,f]azepine, reduced across the C-10,11 positions and carrying a carbamoyl substituent at the azepine nitrogen and a hydroxy function at C-10. A voltage-gated sodium channel blocker with anticonvulsant and mood-stabilizing effects, it is related to oxcarbazepine and is an active metabolite of oxcarbazepine. It has a role as a sodium channel blocker, an anticonvulsant and a drug allergen. It is a carboxamide, a dibenzoazepine and a member of ureas. It derives from a carbamazepine.
129849887	-2.451338 4.7123604 -3.2969167 -4.1163383 3.9138076 -9.231782 -6.643394 5.344503 -4.970117 3.4480886 5.1874633 -7.436182 1.4200174 4.5730076 3.6224914 -4.6910677 1.0740585 0.99476403 -9.7562895 3.8586056 -6.9103045 -2.8132088 -0.6970623 -8.095063 1.3813416 0.10141396 0.44087395 6.477344 -5.589917 -5.3174133 -2.6600502 -1.6304297 2.6554768 5.9085813 -0.6780666 6.7866473 1.0676703 5.1005435 0.6952177 1.3978474 -2.6725261 1.8834733 3.4314387 -1.7336671 -6.5595384 -2.222146 7.7458014 -3.189079 -3.4555345 5.2810373 5.8533645 3.2859735 4.5327964 4.28213 -2.206794 -0.8322498 -3.4860582 -4.0465946 -4.276266 -2.1614394 1.4086604 -0.9768499 0.48804706 0.95452654 -3.6098616 3.4068117 0.40842575 1.239863 -0.028581116 2.584927 2.3100402 1.4354101 -2.5074694 1.7684958 -3.078849 -1.8603424 -5.2991714 5.68312 7.268275 8.280076 1.534458 -5.3292394 0.48844326 1.8042612 -1.3781122 -1.6199552 -0.93961465 1.4221385 7.2959986 -2.11792 -1.3846979 -4.576201 -1.2304679 2.4898262 1.1061891 0.83887815 3.5941157 -3.1256115 -7.0308437 1.8555974 -3.841907 -1.0955224 -6.766714 -1.5320024 2.4895678 0.9844988 -0.25294495 -4.9523993 2.9092622 3.5012121 -8.086625 -2.6089952 -4.5933976 -3.7223237 5.230623 -2.2413101 6.4660416 2.8416414 -0.6244187 9.014775 3.0649512 -2.0161307 -6.5594354 -3.7405605 7.8943367 -5.2333584 6.650318 5.8810854 0.43333137 2.8196278 7.5418515 0.43221742 -5.2430263 3.3916748 5.419427 0.9363653 -1.3788713 -4.4579725 5.092443 3.9971771 -2.5096908 -0.79802936 1.3444595 3.1526012 11.530659 -7.201552 -4.0128226 4.8676076 -7.4295144 1.4851958 10.437298 -6.621532 -8.063746 0.1308292 -3.110974 0.2251854 4.6163735 1.2917175 3.5285127 -5.819459 -2.5638192 -1.4155542 -5.7068233 -2.263103 6.5905623 -3.988374 10.356047 4.449764 -4.6724706 -2.7754414 1.7703459 -0.9697653 6.8620496 -0.23125938 2.7931879 -2.4659278 8.5521 1.1552291 -6.4675 -2.2420702 8.108 0.33190748 -5.318746 -0.96678686 5.7209682 4.013398 -5.8937593 1.9416835 0.40097982 1.48531 10.311814 0.5214849 0.44158784 -1.7456963 -5.077553 -2.2404256 3.6365988 1.9674003 0.681044 -2.7911837 -3.168855 -11.730036 2.5896177 4.3705406 0.73348373 2.097726 1.5016526 -1.2493182 8.163767 4.581645 -3.410882 8.269012 2.2477252 1.6875945 5.551861 1.6845145 -4.358977 1.993077 -0.10929713 -3.8284168 0.30441025 -7.9091997 -10.121851 0.19613737 -7.992762 0.30666345 5.5124083 -0.35989082 0.99078035 -1.069958 0.67304194 10.298122 -0.6815433 -2.8254037 -2.4524443 2.0138922 1.7158906 0.74827814 0.5419308 -0.36794764 1.122456 -4.187026 -2.3491368 0.35342026 -1.937805 -3.4593785 5.9714317 -2.012116 -4.6859565 2.8871377 2.88905 5.8595 3.8211546 0.27509722 -6.131969 -0.50579464 4.9863634 -4.180072 -0.28823343 -7.150922 0.61798793 -4.1104436 -3.1912704 4.4421225 -4.480502 -2.0600367 -0.5499196 1.9048992 1.3310671 4.401851 0.42612156 -0.17350486 2.3994186 7.625686 10.145531 -3.6265347 1.8891877 3.3039277 2.257376 -0.530376 -7.684777 -7.3493905 -2.0861335 6.9722767 6.1360846 -3.9101372 5.89651 -0.92737913 6.358587 -1.1352779 6.450896 -1.3754497 7.017077 -2.7125852 0.8077596 -4.888092 1.7561262 1.1217371 2.8046203 4.2349377	4-(4-{[(4-aminophenyl)sulfonyl]amino}phenyl)butanoic acid is a sulfonamide consisting of 4-phenylbutanoic acid with a 4-aminobenzenesulfonamido group at the phenyl 4-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid.
447276	5.8210707 4.985649 -0.50348717 -5.391183 -5.4597163 -4.9865236 -7.6443567 1.0055224 -5.0092015 8.066453 13.332877 -6.3382545 6.113721 7.499872 5.9032097 -5.428842 7.921151 -0.8403217 -9.807338 3.2567542 -0.8303343 -8.533075 -2.9883995 -6.359308 -5.9715924 1.1300238 5.882518 14.621185 -2.7967706 -9.33952 -1.3299856 0.53395027 -1.0749307 4.8970203 10.328903 4.6110983 3.1614482 1.9390702 1.2791134 1.0030448 1.3081841 2.114352 5.074412 -5.810238 -0.4613281 3.1381693 0.38431442 -2.9271836 -0.59350085 -0.975816 8.130325 -1.6777515 1.2492056 3.1653576 -0.038318772 2.4101334 -2.6743317 2.4596078 0.57299584 -2.7086112 5.9861608 -1.4485997 -2.1454144 7.3150053 -3.5210223 1.8585589 2.138761 3.5707178 2.9858608 -6.352396 4.6751523 1.1558275 -10.993569 -2.4465055 -2.470064 -2.9602504 -6.746227 6.8255935 5.9829025 5.6264324 -2.5057073 -1.6063644 -0.46229765 8.036739 1.0218987 -3.0753965 -5.9096994 -5.352266 6.4776106 -2.6761096 0.6099356 -0.8426999 4.551681 2.7985096 -0.6965678 2.2237794 0.91835505 -0.1615649 -5.6551423 -0.6281986 3.294985 -7.522402 -4.291052 -1.1090742 0.016810903 4.0705085 -2.2525187 -4.2100716 1.9677708 2.7051935 -3.0061736 2.3345537 -8.860605 -7.075106 2.7592022 -4.206241 -2.1008492 5.5366592 3.644978 9.280797 5.6306143 -1.6208647 6.1221933 -0.46128207 6.2992783 -10.858761 7.9652615 3.9451203 -2.8798604 5.680171 1.6799227 -0.9198483 -9.535252 2.4248896 5.860757 0.57813096 -0.6142557 -1.5579028 10.803899 8.793957 -0.83731395 0.8407536 -0.069851354 3.9533296 5.167743 -14.906366 -6.605156 3.804347 -3.190154 -3.1448386 -4.714151 -2.9795933 -8.542851 4.0660887 4.714534 -4.422616 -1.3104953 5.299687 8.066333 -5.946571 -5.2100086 5.2076616 0.70013314 -4.2699876 2.4154024 1.7466099 3.7052498 9.017823 -6.3196297 -1.4417145 0.64218664 9.858045 -0.24467863 4.553704 -3.0426042 -0.49860704 4.9254313 4.2472363 -2.1380289 -0.34253722 2.325311 -0.8364999 -8.8965025 -2.4182746 1.1681428 -0.42232162 -11.208385 3.0969048 -2.459685 0.13162366 5.902159 5.5671597 3.736323 -3.2744844 5.2173843 2.8284922 9.500887 -3.6137867 4.3689156 3.0012174 2.9684591 0.90135187 0.661231 4.008444 -2.883176 -0.9705008 5.004607 -5.1893744 6.0619435 -1.244529 -1.6159903 5.538232 4.2514377 -2.9210212 6.283307 -2.6624436 0.49957162 -3.3174076 1.8124869 -0.21144629 3.0796807 2.5863848 -7.2362995 0.3217975 -4.444376 2.9199264 0.3769108 2.1413834 2.1270406 3.7645445 1.4110992 6.8785048 0.69037956 -6.2850866 0.8086138 -3.094121 -1.8184118 -4.771983 -4.9005904 -8.721871 -2.812878 1.1216482 -2.3063984 -1.3197634 -3.3112774 2.1283252 -2.0005784 2.359015 -5.3604436 1.2725388 2.068624 3.074014 0.2620891 0.79309696 0.41367137 -1.2763668 6.2060733 -0.2216126 -0.6829737 -5.081079 -2.1904316 -4.1752367 -7.5214863 -0.5368912 -5.311756 3.9363244 6.330138 0.5614153 3.2058742 -1.9260142 -1.4507872 -2.7846396 1.0968928 6.0376306 -2.4387505 1.0024116 0.3752209 7.157759 1.370904 -1.7483044 -10.094231 6.8451347 -1.496924 1.8361206 1.333008 0.80906475 -1.7912148 2.009472 3.879818 5.8149967 3.878932 1.9805044 3.3499033 1.2993855 -3.4036832 -5.487326 1.5318762 1.9001318 2.4775314 4.048668	All-trans-3,4-didehydroretinoic acid is a retinoid obtained by 3,4-desaturation of beta-ionone ring of all-trans-retinoic acid It has a role as a human xenobiotic metabolite. It is a vitamin A and a retinoid. It derives from an all-trans-retinoic acid.
16219440	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Alpha-D-galactosyl-(1->3)-D-galactose is a glycosylgalactose comprising two D-galactose units joined via an alpha-(1->3) linkage. It has a role as an antigen, an epitope and a carbohydrate allergen.
47320	-8.16275 13.784481 -2.873604 -7.7684584 0.8300551 -25.813778 -27.595934 0.0150408 -9.145573 11.279842 29.726149 -27.807682 2.2454948 36.635952 18.094479 -6.134776 10.341766 6.175156 -33.965622 21.972404 -13.42432 -2.4282658 1.4893866 -26.958162 -4.325865 1.0045053 -8.397978 38.88411 -13.953635 -8.064299 3.5540442 -10.283705 6.998291 17.81784 3.1230285 12.187732 -1.3312881 17.478691 -0.35763985 -5.266397 -8.704148 7.3244295 3.6509826 -17.095823 -2.1120386 -26.651306 24.658707 -21.308798 1.2463645 15.433592 22.894337 -7.2600517 17.058136 13.247712 -0.8376348 3.565844 -12.656309 -8.070814 -16.168404 -6.6352615 -9.228095 -7.9962487 -14.85186 21.450146 4.1810546 -4.848466 0.45208514 -2.9933033 7.019575 10.695193 3.124848 2.8274758 -4.7234745 7.6738114 -5.986794 -10.320686 -28.946571 37.392426 26.332674 26.679325 0.96418726 -14.893192 -3.6114447 4.935558 1.706088 -7.106878 -6.279257 -8.269421 47.196068 -11.682115 -6.1306314 -13.163838 -0.029188966 3.3602 3.6620631 6.924531 12.69431 -2.6325846 -4.1774426 4.0414205 -3.8084445 -18.496246 -24.271067 -7.067271 0.18512608 13.441704 -1.5772777 -34.31953 10.226458 18.113142 -20.61053 -4.999417 -18.062782 -7.782529 22.006432 -4.5649147 7.375431 4.997627 3.1480267 19.149641 19.24517 0.54710585 -14.379898 -7.5733194 30.263466 -39.723625 28.671232 16.744663 -5.292397 16.776781 17.631693 -5.9271235 -25.977226 12.278624 25.571531 16.3149 5.3639975 -4.6469274 14.135455 20.103954 -23.255234 0.3335834 -6.3811135 7.027534 33.704105 -28.69476 -9.39457 10.359987 -18.910645 11.127606 24.374855 -16.039621 -34.091614 3.2550204 -7.5291576 12.854477 17.437529 2.9595075 18.35822 -20.858826 -23.297934 1.0574858 -20.615255 -7.6693034 22.782812 -11.765678 31.039967 21.752626 -16.811234 -4.3956475 14.917286 8.051662 17.647331 0.30012953 8.740142 -8.549741 20.454342 19.260458 -27.030924 -5.050599 17.103115 11.28529 -20.699898 -10.828526 18.495665 -0.6134844 -19.481298 14.566889 0.30038175 11.984825 15.625347 3.7083454 9.78128 -3.2706015 -16.539434 -8.413013 12.552795 -1.1332409 3.2970872 1.1073948 2.3910592 -25.475445 18.119518 18.93538 8.15927 1.3556852 -4.962869 1.5714513 12.495532 21.255112 -16.410622 12.167797 2.7967513 -7.186471 13.858297 4.907927 -7.6268725 6.02448 3.2206967 -4.885763 14.499003 -22.342098 -24.952013 0.80350184 -27.842123 -11.990127 22.418495 -3.3418343 0.10467784 -7.7805243 13.673262 34.911537 1.4102187 -13.910844 -2.0232527 10.4105835 2.6906683 3.046788 -7.4822483 -2.6760426 0.105152726 -16.644577 -7.944099 -1.9719579 -5.338737 -4.5318446 20.111462 -2.1013641 -11.244136 5.623087 -0.520492 21.609114 19.661865 -6.7827363 -14.960878 -1.5933621 11.043033 -21.685112 1.5056833 -18.90726 -5.847323 -15.900693 -11.952199 8.135158 -15.3254385 -7.3969584 -15.217469 4.371198 2.1816888 15.806677 1.6890148 -17.241219 11.341991 34.791695 36.19093 -12.173151 7.875897 8.217103 7.229576 -10.156116 -37.58493 -23.52955 -32.580486 19.34541 27.180458 -11.93722 24.356195 -8.329009 23.15009 -1.5300044 14.121715 4.6489086 31.967085 -8.4134445 13.78364 -18.523708 -0.24466258 -3.8776267 9.946523 25.86068	Atracurium besylate is the bisbenzenesulfonate salt of atracurium. It has a role as a nicotinic antagonist and a muscle relaxant. It is a quaternary ammonium salt and an organosulfonate salt. It contains an atracurium.
44254338	1.2732587 6.5556803 -6.008169 -1.916135 -3.964083 -4.3444395 -4.092477 2.5796573 2.5799425 -2.2053344 9.348833 -9.305686 0.17312714 17.418755 4.91213 -2.671884 12.327994 1.6489732 -15.752126 2.878857 -1.4505095 -11.0722 -1.151705 -1.6368016 -1.9065512 -0.5777631 -1.2202098 14.91013 -1.2782027 -5.258161 1.5320222 -4.1768165 7.292942 8.477351 5.744422 8.219921 1.6745678 3.386816 0.1522716 -4.265959 -1.0110059 -0.8937398 2.4666383 -13.181304 1.3685515 -2.593416 8.7343855 -6.813353 4.297118 3.3809328 6.067355 -2.805961 7.006152 8.026304 0.4796946 7.297361 -8.511272 -3.8549256 -2.9447346 -1.8254447 1.8801497 -2.110958 -4.1699786 5.833419 -2.6730223 -1.4956367 5.133115 8.962179 -2.2525544 2.4224715 3.6662078 -2.9885492 -2.3500202 -3.2268155 0.07435743 -4.8436503 -5.3583274 12.547565 13.627293 11.269161 0.1355587 -5.57756 1.0439911 3.5563338 -0.109781116 -3.8709638 -2.1188803 -6.701735 10.92771 -4.95062 -2.7829473 -3.130928 -0.054231837 -1.4774864 -1.7607442 6.579111 2.4888687 5.027918 -5.2697787 -0.43234417 2.537173 -14.659646 -10.614351 -2.066419 3.4938014 3.6419928 -0.2840449 -4.042125 3.7173831 -1.3926544 -5.265633 0.5567011 -2.1798334 -4.0638876 6.3886776 -3.5086892 0.37595785 -3.6272223 4.527028 10.150523 5.263413 0.29831448 -4.303557 -2.8616185 9.547825 -10.929564 10.503191 0.6120608 -5.0342097 4.8315105 2.5233293 -0.38809538 -11.820831 0.8866539 13.499556 7.2121205 0.7366027 -0.98656714 5.773315 12.760788 -2.245538 -3.4874399 -4.6893826 5.5620418 6.5151935 -7.47036 -5.818554 3.8287265 -8.475727 -4.4321575 4.7655025 -3.3770907 -20.138968 2.9916492 -0.9181279 -0.9620621 6.8362737 -0.068378374 -2.143697 -7.7814007 -2.999353 5.0659294 -2.146337 -6.1705165 5.3903885 -1.9635285 11.194718 8.46974 -4.366655 -7.959498 -3.0510468 6.094262 6.858604 -5.133067 -2.0843291 -2.8163528 2.5235379 1.2381011 -1.1386682 5.0264707 1.1653457 -0.92288107 -10.120371 -6.608051 1.7142746 -3.019829 -11.634814 6.0645514 3.5850985 1.1539729 6.03051 2.363557 0.95414275 -0.12633774 -3.6692827 -3.0350626 4.869169 -7.6225615 -0.13651916 0.014643054 1.480241 -8.305328 3.0956314 5.93137 -0.35902524 1.8153285 0.1360223 -5.0993805 7.174891 0.78120035 -2.0193317 8.739147 2.2553844 -5.13274 3.8811698 -1.8381187 3.3371787 2.7596867 -0.94099045 0.11166944 4.0070987 -8.497568 -7.0142856 -0.13739166 -3.8231902 -4.808988 7.217681 -9.44845 4.983105 -4.1720076 6.916126 8.549373 6.8311906 -3.226676 -0.0026499927 -0.83728766 -1.3846911 -0.77607197 -1.4687918 -5.044014 -1.4582031 -8.318579 -9.061781 0.939354 -0.23169136 -2.3443427 4.6952667 3.4961758 -4.9290786 -2.3506148 2.1978445 8.155337 4.602149 -0.1003044 -3.6079578 -1.6469377 7.9188075 -3.784009 2.0207708 -8.627611 -0.44329798 -7.7830186 -4.728979 2.4846892 -9.238089 1.6659199 2.5549288 1.0861294 1.6305096 3.2550948 5.736754 -4.958643 3.1840587 13.20449 7.680717 -3.9783993 5.412631 10.408231 -0.27138224 -3.6701128 -18.937984 -5.749531 -8.149891 9.723859 5.9393573 -5.787658 -1.9133111 1.3150069 10.487319 1.0860289 1.5244474 2.1722474 10.362186 -2.5365849 2.1576483 -6.9772573 4.1175394 0.2869922 1.3604124 5.373629	Mollicellin M is a member of the class of depsidones that is 3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine substituted by a chloro group at position 9, a hydroxy group at position 10, methyl groups at positions 2, 2, 5 and 8, a formyl group at position 11 and oxo groups at positions 4 and 7. Isolated from Chaetomium brasiliense it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, a member of phenols, an organic heterotetracyclic compound and an organochlorine compound.
54758558	-3.907426 5.1921873 -0.38247514 0.25213987 -0.5439867 -18.669031 -0.26501387 0.9421472 9.56686 5.4812856 1.0353966 -4.894996 -6.600114 5.8721237 6.7024174 -3.493528 3.9518125 -7.1992297 -19.144903 11.574453 -7.365145 -14.28494 -8.313079 -5.769156 -5.752582 0.11178549 2.8025224 6.3724384 -1.7448326 -5.093173 0.945739 -2.5617387 2.1518726 9.168224 11.119793 3.3416836 -3.5658736 9.239906 0.82130504 0.8491668 -7.8077774 5.485534 1.6331534 1.5393348 -2.7591143 -1.9091194 1.4697332 2.4275672 -3.2011197 17.24905 8.007239 -1.0820076 10.829738 4.112583 10.779437 2.1204686 -5.875517 7.6128263 -3.2339778 -2.8027716 5.7621694 -7.3161483 -0.30096006 5.509411 -8.394737 1.7699103 5.117693 4.982715 0.4274702 -3.6850042 2.9638917 2.0562947 -8.065495 1.6121199 -1.4940187 -7.4842176 -15.163759 10.479274 4.020967 6.262249 -6.118388 -6.5286036 -2.907141 3.6461182 5.0457144 -4.2113113 2.8102338 2.8989406 8.890912 -2.0847416 -0.6597642 0.45768923 -2.1689198 5.353528 -1.6175102 -3.3422966 9.307359 -0.2265268 -2.5581422 -2.1474414 4.476925 -1.6327155 -12.968085 0.01714617 7.53056 1.7169563 -3.442969 -1.3365049 0.9384892 2.8761015 -8.964045 4.6173954 1.7810435 -2.0636342 10.774258 -6.8858147 -1.4877483 6.082844 7.3956285 10.054067 8.673507 2.006643 -9.5267 -6.9594474 8.007435 -13.684385 15.344611 6.142726 -9.431787 6.912412 3.01348 4.8426924 -10.90295 14.389089 16.60693 3.805855 4.896665 -4.073587 14.132802 12.141819 -7.3142233 -1.1482549 1.3114328 3.2862 19.866627 -8.452188 -6.609897 12.187452 -9.106845 0.8790049 7.628103 -0.5204239 -6.6209908 1.9979032 1.6229208 3.6422138 16.164171 6.284792 14.922587 -2.9935713 -14.951913 0.6654621 -8.096827 1.4786347 4.8052998 -3.5284991 21.771303 5.4453583 -12.853608 -1.6813629 8.462563 9.1852865 9.008091 -0.2819863 -2.5062504 0.98513603 12.928672 13.609664 -2.5167232 -1.8846235 -5.81698 3.948342 -9.711615 0.347521 2.1030622 -1.3048865 -0.5414466 -4.0142174 4.5573835 0.64461774 6.636484 4.9634156 4.1432858 6.7072105 -0.09235588 2.8694882 5.2491765 0.80379343 1.5075195 1.5583802 -2.4084504 -6.016235 5.7776456 12.628618 3.4247017 0.82528615 0.9096717 0.07645455 2.3162084 8.624502 0.06815173 -1.1618593 -5.463137 -3.1286993 -1.6084085 6.234315 -3.3159597 -2.4391224 3.2971275 -6.2247105 -3.5404973 -0.25024524 -5.207591 9.130115 -4.3952007 -8.888846 -6.8798676 6.383707 3.2614093 4.7527084 1.4448436 6.2178535 2.2628567 0.74298894 -1.2535287 0.68945366 8.493231 -0.4995368 -12.610838 -5.7485313 -2.9259 -1.9737773 -1.8286961 -0.6825011 5.0358696 -0.08802378 3.9036725 -5.554638 -4.646359 -3.7411869 3.626573 4.7862344 -4.499821 4.853964 1.9455271 4.829485 2.374731 -12.445492 -2.6083305 3.117702 -4.8666286 -5.840967 1.7099433 -1.7453766 -1.5340366 -5.3026805 4.886216 5.2362633 6.867979 -0.30788237 1.7708416 -0.5595079 0.5823674 5.8126793 12.687097 7.977066 -0.9004348 -4.564528 6.8270884 3.8754337 -4.2743807 -0.85089874 2.9489405 3.9483283 11.159315 -10.149012 -2.551807 -2.2094765 10.657027 3.569043 7.2632275 -7.885544 15.859299 -2.3622668 1.599536 -14.092285 -0.8371085 -4.648726 8.648328 5.209555	4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose in which the hydroxy group at position 2 of the 4-deoxy-hex-4-enopyranuronosyl moiety is converted to the corresponding sulfate derivative. It derives from a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is a conjugate acid of a 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc(2-).
441207	8.821129 12.058416 -1.4608444 -3.7788665 -6.5126047 -18.432 -6.7242527 -0.38491845 11.943932 14.486513 9.531463 -9.336204 -11.715926 23.913969 7.6529875 3.7628682 20.971214 -6.7919374 -32.799675 17.497211 -12.780947 -25.096415 -21.121113 0.14663202 -19.902647 2.4182258 -1.7314847 26.327213 3.0065644 -10.782554 6.193098 0.47337985 -1.321058 13.687581 29.084953 -2.5716732 -6.3104334 14.839591 -9.018585 -4.1071568 -18.850178 7.8204827 15.125131 -0.4377529 0.49289206 -4.429173 4.159005 -0.8174466 -2.6724331 20.901205 12.048346 -14.118648 14.503786 -3.4809184 13.904198 10.824061 -6.265243 16.768394 -9.051324 0.44362965 12.099572 -11.948332 -5.6476126 23.278957 -7.880617 -6.7827024 6.6027374 10.887073 4.6383796 -11.250968 -9.455959 3.2835891 -16.521048 5.567346 7.205913 -11.296578 -17.513977 24.617798 6.990829 9.676133 -15.940228 -6.0648417 -0.89996505 12.89469 5.7737308 -14.164721 13.22822 -7.650305 23.566126 -10.136354 3.689562 -0.13283649 -6.199777 2.1129026 -9.954204 5.494501 2.4872077 2.159625 -0.62186563 -9.340179 8.614659 -15.9691105 -20.639635 -0.6984175 20.504211 11.694701 -11.333305 -14.206215 -9.462868 16.1359 -18.47637 7.610027 13.33563 -0.5367453 23.219803 -14.750655 -4.525354 1.2436078 16.207891 11.362796 9.016745 7.225553 -15.06334 -6.093058 15.917512 -31.354345 25.202929 8.6297865 -17.452454 13.720221 1.8304845 4.8221507 -25.283634 17.359447 26.819887 8.704086 13.550543 1.0787597 15.420619 21.737137 -11.244939 0.1967285 0.4041688 5.9807696 12.959745 -4.8342757 -13.73262 20.536278 -16.169163 0.61108106 2.153316 4.370729 -15.08788 3.1984 3.2504244 1.4738101 23.010843 11.09106 18.304417 -8.504923 -22.206194 1.6237035 -16.81941 -1.8832558 -12.243339 -4.71854 33.54297 11.346337 -17.956263 -7.521816 7.215131 13.408703 5.7678633 -0.7235923 -6.8839374 -2.8540454 6.9881997 17.758846 -2.8506904 6.544675 -13.6619215 9.135386 -17.458185 -0.12578171 5.0066695 -4.6937385 -1.8023878 -5.8223543 5.509748 0.8734422 11.556963 11.753783 6.579737 -1.9011354 5.4617496 6.817565 8.073822 -1.7234876 3.36128 9.942118 7.1245246 1.1263354 10.981998 20.606161 14.0848875 8.382853 1.8329123 -1.7680802 0.12680206 14.412557 4.1874557 -4.700757 -14.646212 -11.742361 -2.6570835 10.117611 4.993518 -5.908667 -4.8494062 -2.0071554 4.920002 -11.251631 -1.7696624 5.293626 -0.5110539 -19.269487 -12.319389 1.4762206 7.264781 6.41359 0.8282659 -1.2945259 12.158721 1.3217583 -0.5192545 7.2443385 10.332247 0.5594573 -11.835832 -16.826403 -11.635328 -5.299374 -8.356119 3.8693361 0.38909447 -1.1426698 1.5707693 2.00102 -5.631671 -13.256838 6.8778806 3.647715 -6.1795278 8.157997 4.837045 15.032567 6.145536 -16.712997 -1.4626114 6.1348863 -16.252222 -0.75784826 -5.9375086 -0.7493426 -5.531305 -9.4686 5.232926 -0.9916452 14.841708 0.65168536 1.3343873 -3.262542 -3.939019 5.012616 23.008675 4.260564 -2.7005317 -7.3477755 0.19517827 -3.880917 -12.508072 -11.473115 2.298639 6.9215894 3.9217072 -19.931587 -20.812918 -7.0161376 20.847881 6.10723 0.9124524 -9.785968 29.967863 0.24819185 -2.6031754 -25.490778 -0.08771207 -7.8952494 5.2471476 11.180946	Digitoxin is a cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It derives from a digitoxigenin. It is a conjugate acid of a digitoxin(1-).
44608010	3.7874947 8.074272 -2.9504178 -5.772232 -1.7051818 -6.5543127 -5.6052566 4.534083 -0.12076667 7.272738 7.3555074 -7.6592026 0.790734 9.940356 4.412055 -2.1522803 13.350747 -0.732066 -14.343615 5.9819727 -5.046681 -13.541664 -4.4481277 -4.555487 -1.961937 0.39265606 2.3158402 11.629056 -2.6563663 -6.330862 -0.7931705 -2.4741414 2.047982 8.444684 6.235715 3.1208944 -0.1940035 7.866617 -1.4772047 0.29043636 -4.97079 1.4806664 7.5020313 -8.52732 -4.321804 -3.164725 3.8068717 -1.9847717 -3.398165 8.187363 9.240711 -2.33227 6.7219157 5.9527636 1.2175629 6.012506 -3.3926225 1.6324469 -2.711453 -2.6226108 6.765527 -5.128621 -2.3433053 7.9789886 -3.921606 -1.3520335 4.35203 6.2713323 0.4970579 0.81859326 -0.4517974 2.7634633 -7.9889817 0.074014425 0.38083944 -4.4960284 -4.345803 8.448809 8.07124 9.016284 -3.4330027 -6.086368 -2.087407 6.732524 2.92662 -5.1609955 1.4251386 -2.7389228 11.09843 -4.234816 1.224709 -0.47337234 -2.5350435 3.243669 -1.0307947 3.9162 3.1991673 0.65264374 -8.676228 -2.1210468 2.0090084 -8.525968 -10.689552 -2.6756625 7.7189226 3.1807373 -3.7303622 -8.356029 -1.5237297 6.036554 -8.40464 -0.49814507 0.057925247 0.6243881 6.9679756 -4.712301 1.8959273 -2.6848626 4.6441035 8.991991 3.9537368 -1.3059467 -7.408459 -3.4836998 10.34905 -9.851629 9.596188 4.2600217 -4.1385016 7.143162 4.6993866 1.063943 -11.135783 3.385993 12.667247 3.9957523 0.89047307 0.1540006 10.135318 10.609824 -3.7920458 -3.3183103 -0.6464809 5.7120166 8.677146 -8.299739 -7.0767164 5.4588876 -9.517112 0.8585509 3.6560016 -2.6896565 -13.547763 2.7453053 -0.32053065 -1.1270051 9.501283 5.5180745 4.882602 -7.413367 -6.926023 0.6327335 -5.3529944 -4.832576 -0.0074585676 -4.3627453 13.840902 5.15663 -8.916674 -5.6841493 -1.3651853 4.2629466 5.024558 -2.8226833 1.3242143 -4.1541533 5.2818007 4.91426 -4.6359105 3.4481754 4.60801 0.40492198 -8.792624 -0.042064592 7.621431 -0.8650725 -10.791355 3.3302102 1.159475 3.5810962 10.343077 3.7812023 1.5216465 -4.1466327 -4.2675586 0.66149384 8.433694 0.6958852 1.4172447 0.9707118 -0.8789974 -7.353221 4.048889 7.8513227 -0.846614 -0.35538033 4.8479004 -2.6381686 5.8772655 6.576398 -0.42518374 8.038465 -2.1735802 -5.9805226 6.833103 -0.07444909 -5.549259 -1.3743151 2.531833 -1.5716598 4.299276 -4.480049 -6.754778 1.5887228 -7.5527143 -4.1016326 1.3221653 -0.05677715 0.9379113 -0.68068236 2.6744156 6.1704946 1.1965098 -5.8088574 -1.4100313 4.2734656 4.2983713 -0.5173311 -1.5575209 -8.760096 -0.6590037 -2.2031386 -6.8317204 1.0455173 -2.33218 -5.6282854 1.7164226 1.848209 -3.6546478 -1.6224607 5.4010887 5.8589463 -2.045278 0.81023157 -1.6380986 4.1323586 8.458461 -7.1093297 2.4155228 -4.8474126 -5.06883 -5.512995 -5.883878 2.4904594 -7.0474434 -3.2225716 2.9336507 -0.38626003 3.8319337 -1.5602379 1.528538 1.2262847 -0.28694278 11.33149 9.187596 -2.3882802 1.0598261 6.0923786 -0.1701758 -3.2674716 -12.083474 -5.7222376 -2.5331626 3.7710457 3.979011 -7.5185933 -5.2768574 0.3427714 9.3346815 0.6676269 4.3313713 -3.4795597 14.780498 2.9572372 -1.8151848 -12.014162 7.4125404 -3.2698915 3.3842292 8.869052	Platencin A1 is a polycyclic cage that is the 9-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a secondary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin.
9547087	6.319453 13.743481 3.7626386 -13.64371 3.4683583 -13.570442 -5.451263 12.797518 -8.758008 7.302978 13.917875 -16.01932 3.9962442 -5.9285426 -3.7889974 -8.410045 -0.57192945 12.002701 -22.36826 1.8161016 -11.554781 -7.907568 -0.74580497 -24.454334 -7.7159114 13.382862 0.14193639 17.556595 -13.040462 -13.068671 1.6223501 -9.177477 -2.269629 12.654469 16.480299 11.879587 -8.753291 27.476656 -2.8999822 13.221668 -5.9455028 -14.192484 -3.7328835 -8.435103 -22.228872 0.78474766 -3.7635183 7.1713557 -3.0908294 12.084507 17.105238 7.73907 11.014947 11.816225 11.784876 -14.391555 2.155537 -2.9020932 -1.6306171 -8.304667 -3.703787 -21.922888 4.7578435 27.487688 7.988547 3.1692696 1.4900972 -2.7585568 10.483941 -2.355511 0.83074737 -0.2261959 -13.101107 11.843164 -5.194087 1.8685764 -6.2865 13.507774 3.737022 6.36903 -14.039982 -4.2305765 0.44533104 14.085094 4.187755 -1.4376099 7.955261 9.085766 24.998417 -13.418971 4.0428877 10.817053 12.301427 -1.4083213 -1.2954855 -1.2046936 7.431266 -2.9561584 11.671584 13.239837 13.123842 10.06824 -11.076561 -2.7672298 -18.874176 7.4095516 4.073771 0.40554577 6.4125333 18.854788 -9.191435 7.3668275 -18.323576 -2.7915928 3.3486488 0.56667805 -4.9367166 7.4617743 13.568399 17.607904 23.140873 6.244146 -15.744033 -1.7828779 10.003591 -31.043098 18.693241 24.60543 1.9858111 15.042476 23.705004 -11.804349 -10.169568 11.165387 18.722252 -4.9073796 8.700806 6.8464932 29.401878 2.1270773 -12.177914 1.3201687 -0.3530176 10.145547 25.625158 -32.355465 -9.708318 25.063152 -18.641687 3.6030645 8.2555 0.61813426 -16.94269 5.127584 -9.910613 9.493613 14.81632 23.945076 31.320652 -3.918917 -22.83748 4.4629436 -13.647595 -14.846128 15.173127 -1.3903382 17.169271 19.16182 -12.258447 13.88337 10.096081 18.296501 -1.0079037 1.7397084 -5.7646847 -2.5259254 31.933699 10.954079 -22.510185 -24.862862 3.1576571 1.7774439 -11.402784 2.5755608 16.06949 10.523229 -3.3269222 0.5343486 11.324518 15.942324 6.131096 27.6889 -2.037516 -3.7591767 -1.455564 3.62043 4.794452 13.099809 7.833512 2.331129 -17.38555 -2.4931846 8.334684 8.622564 5.179386 -12.391699 2.9567397 0.28222063 2.4449515 4.601632 -8.11838 -1.505102 9.356319 -16.95055 0.8118285 -0.75352716 -12.962328 -2.9478016 22.611023 -5.969219 -8.772764 12.261299 -12.610589 11.555739 -37.84869 3.7996225 -12.80566 1.7493639 -13.423077 14.074769 3.068863 8.005224 -12.219572 -11.488387 2.3282707 2.0021992 25.439487 -1.0717963 -10.44599 -0.91595906 -0.97759736 -4.330746 6.6300755 -6.046224 7.1801486 4.240094 2.9194806 -5.439273 -6.9762454 15.8741665 13.3562355 -1.1810316 -2.6751819 2.3582969 3.0646229 -4.1973553 12.977234 -18.554388 -12.166051 -6.9045687 3.973559 -12.733987 -0.7384185 -9.347672 13.795073 -1.5507423 3.3307025 -11.074156 15.539944 -8.832557 -10.788343 -5.4458385 5.4699163 3.184783 5.785329 24.844912 -8.887867 -12.39156 13.849504 -7.509503 -9.204932 -3.1377907 -7.8252363 -4.006359 18.639732 6.291115 5.0004015 -5.1405196 13.393938 9.203875 19.03413 2.0397584 13.873954 -3.0247455 8.441257 -14.411031 8.182738 0.19092707 9.045119 11.853952	1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-).
41097979	1.1101705 4.696273 -2.9998312 -2.7465072 -0.568395 -3.2359164 -5.3545184 2.1318913 -2.731769 0.60770667 3.9065018 -4.6443286 -0.3815324 4.9999423 -0.26482147 -2.2347724 1.8627741 1.4323647 -5.9954934 3.0123193 -3.962137 -1.799677 -1.025484 -3.9136233 -0.53718716 -0.06258923 -0.34626928 3.3667455 -1.3543859 -4.1743817 -2.3550875 -1.5444441 3.081365 4.04629 0.4444098 3.7745273 1.114744 1.1775191 -0.9303319 2.1863198 -2.5284228 -0.42043796 2.432768 -1.1517202 -2.8039193 1.5736929 5.5916524 -4.4052424 -1.4468765 -1.603119 4.666644 1.193338 3.2055163 3.5034275 -1.4498351 0.9484345 -0.6517958 -4.3356986 -4.009367 -1.3126124 0.5485457 -0.5329387 0.06201654 2.4669955 -2.3604517 1.8246802 0.48945385 1.9527158 -1.2429969 0.97287726 2.22313 2.5376186 -1.7101903 -1.9997685 -2.7257726 -2.243234 -1.9859899 3.05235 5.4375124 4.495564 0.52363247 -5.321659 0.15702462 1.2319304 -0.93181187 -0.14613006 0.26917988 2.8403525 4.9559784 -1.8745863 -2.373712 -2.9518704 -0.3543151 1.764801 -2.0860407 3.6757257 -0.40505376 -0.6927165 -3.3345208 1.5265608 0.8094657 -3.9059584 -4.859269 -2.0507715 0.57745 -0.023036476 0.19933854 -1.6736968 0.05896229 2.3336556 -1.8563393 -2.4856274 -4.095181 -2.770118 3.5312984 -1.8760233 2.423822 0.9435489 -0.15892062 3.525773 2.7764099 -3.9848228 -4.6017017 -0.82370037 2.918047 -3.492515 4.393511 3.6097806 0.9011316 1.4193119 3.42105 -1.2015685 -5.875548 2.402165 5.9399357 1.0590148 1.154966 -2.3300152 2.3478508 2.553837 -0.4886758 -0.047330357 0.6651803 2.6472123 6.6885395 -3.7480679 -2.0819688 4.751057 -2.7313635 -0.38901076 5.087854 -2.263422 -5.166122 -0.34997576 -0.90645313 -1.3138694 3.711005 0.6908766 -0.43255094 -3.8600557 -1.4003537 0.26827806 -6.110854 -2.0551898 2.0489004 -5.811377 8.145543 3.1429641 -1.616087 -0.8880648 -1.0861796 -0.7236891 6.097297 -0.9558507 2.8159652 -2.1509862 3.5495017 -0.22383001 -2.805773 0.20506503 4.967741 0.13573161 -3.285574 -1.7015598 2.6204982 -0.07169862 -3.5441637 3.3129745 -1.0208763 -0.37046778 7.8670444 0.8457451 0.74976254 -1.5514029 -4.4742393 -0.9979813 1.0862209 -1.0371329 -1.6305298 -1.8670071 0.56321716 -5.710201 0.90263724 1.855236 0.8540048 1.2816315 0.8144185 -1.8918779 4.356001 1.0449028 -0.937879 4.2397013 2.8504736 3.4205594 4.3857827 0.31002426 -2.1615257 0.04742655 -2.5147905 -0.5498217 2.6217844 -5.906597 -3.8498871 -2.2614279 -4.74811 -0.8674176 4.7107363 -4.759908 -0.6186548 -3.1806 2.0340388 4.471331 0.6275745 -0.7136836 -0.6710442 0.062320963 -0.5583036 0.43610567 0.7120013 1.304195 1.8027811 -6.574166 -3.3702145 0.73719484 -0.050544977 -1.25087 3.9100823 2.6707056 -3.425724 1.6169826 3.7093554 3.6862326 2.3240502 -0.89326286 -4.0889516 -0.9432145 3.784452 -1.3406172 0.90271425 -6.096608 1.443867 -2.547384 -3.0144691 3.2156873 -3.2903922 -0.20755148 -1.5547603 0.90327847 1.7178063 2.9839995 1.3192031 -0.36310804 2.8510535 6.07564 6.653298 -2.7249837 2.303509 2.6838212 -3.3756714 -1.227407 -5.057839 -3.630853 -3.294186 2.3010385 1.5887783 0.26502132 3.258404 -0.3384246 1.2194208 -1.1974226 3.840177 1.6099284 3.7803407 -3.1983733 2.5601048 -2.2455425 0.16908799 3.262285 1.8166416 0.8338862	Benazolin(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of benazolin. It is a conjugate base of a benazolin.
657047	1.8321577 5.7284985 -3.5090683 -4.158227 0.104168475 -2.1728098 -5.781701 4.5391755 -1.199223 2.920024 5.472644 -9.426563 0.16208473 8.316406 1.0022787 -3.6682544 4.0898743 0.3719527 -9.983288 2.953027 -2.2060885 -2.8237803 -2.0022395 -5.073981 -1.2608905 1.8724135 -0.10125984 5.808648 -3.1689749 -6.2089396 0.4200619 0.2707131 2.274287 6.7398953 1.7854618 4.715655 -0.7557112 5.120722 -0.24622639 0.8571686 -1.0054791 1.7416784 1.4937445 -3.7905161 -4.3577905 1.2442089 4.3049726 -1.2928526 1.6875743 3.241428 3.68432 -0.80677545 1.9905729 4.590165 -0.63523006 -1.5953659 -0.664647 -4.5330777 -2.2453868 -2.1901462 -0.5164615 -3.022532 0.8417944 3.1029756 -2.716932 -0.92176145 -0.32371092 2.4768844 0.060740516 1.3412269 2.7016568 0.6367987 -3.7852867 -1.4874496 -2.0300395 -0.86958236 -2.9285638 4.608341 6.4496684 5.2814975 -0.42304233 -3.7761168 1.4167297 3.5139217 -1.208833 0.098097555 0.68692243 1.6692941 5.9845996 -5.0554595 -2.7860243 -0.06714502 1.0623049 0.09181069 0.2870487 2.7843318 0.83451366 0.16792552 -1.3539016 2.8548746 -1.37134 -4.503933 -5.344946 -0.26987478 0.039000496 1.038649 1.2824204 -2.443577 1.258309 3.3441494 -2.9206762 0.61009765 -4.2175555 -3.022359 5.6193542 -2.9490407 2.9473162 2.5183856 1.6137156 6.0941176 3.9176345 0.060344525 -6.0275307 -1.4351249 3.9449303 -5.87155 7.2126718 4.4251294 -0.30260402 3.4974077 5.4992127 -0.29824126 -6.89475 1.3947747 7.4017196 1.1624292 1.3371794 0.7225887 7.5043054 5.792894 -2.988133 -1.553364 -2.0302958 3.6971145 8.063345 -6.890508 -4.228908 5.7571445 -6.035902 1.4473023 4.913233 -1.0020239 -10.217423 0.9140325 -2.1684043 0.40856642 4.7152157 4.785797 3.799827 -4.9611034 -3.7062402 -1.059032 -6.606995 -3.5315104 4.4607124 -4.611785 6.997229 5.393806 -1.2013042 1.3779947 0.6217485 -0.3832778 5.5234513 -1.1487043 1.1293494 -1.5695565 5.8481703 3.4658659 -2.4739592 -1.2450678 4.077112 -1.1081605 -2.678686 -0.8254734 4.839946 1.0369576 -3.6015418 2.979731 0.2838595 2.2850063 6.6256337 1.6932049 -1.7235684 -1.880311 -3.7673414 -0.7700259 -2.2143362 -1.0004524 1.1739236 -1.3514011 -0.12443516 -3.4991994 0.18994078 2.0627892 -0.72579074 0.19812576 0.111342534 -2.6161032 5.299354 1.8670764 -1.4444261 5.924574 2.8609493 2.4424405 3.6412492 0.45481083 -1.6414658 3.5224319 0.6766086 -2.5782576 0.43275112 -5.695291 -6.65635 0.31232506 -8.810982 -0.021552593 3.579622 -3.0512178 -0.52291566 -2.240886 1.4383451 6.157666 -1.6886759 -3.4665015 -2.1772358 1.0230632 2.6739597 1.544254 1.2624437 -0.09888157 2.001035 -6.088413 -3.1605246 -0.019949496 0.18171471 -2.257045 3.6583095 1.2947303 -2.665139 2.9405959 3.3231432 2.5854106 3.184647 0.44962257 -2.0908966 -0.02352196 3.078998 -3.9972234 -1.0123777 -6.813205 1.2635291 -3.2689748 -4.07497 3.4672296 -3.8205152 1.6749175 -0.5199321 -1.8412495 0.24423239 1.7556696 -0.6286406 0.016950894 2.0861778 4.2957535 6.2887745 -1.4981598 1.7977356 0.45833677 -0.09628034 -1.6962059 -4.388129 -3.5616555 -1.1182 1.7785014 3.2737386 -1.9349989 1.7396419 0.32807764 3.487588 -0.29307187 2.5003011 -0.24113259 6.076936 -4.096966 0.7663152 -5.7094 1.0405022 1.9700866 0.21940914 2.2861865	5-(2-amino-5,6-dimethyl-1H-benzimidazol-1-yl)pentanoic acid is a 2-aminobenzimidazole having methyl substituents at the 5- and 6-positions and a 5-carboxypentyl group at the 1-position. It has a role as an epitope. It is a dimethylbenzimidazole and a monocarboxylic acid.
67506348	6.3759413 6.816838 -2.9347312 -5.5068398 -0.37479255 -0.35837013 -5.7872877 3.9262903 -4.580276 2.6221523 6.67682 -7.2009964 0.14314261 5.815687 -0.47704232 -2.7929285 6.5933285 0.6675697 -5.564492 3.8812494 -3.4440234 -0.7879376 -4.415124 -4.4992666 -1.0869453 1.2738231 1.5929238 7.916029 -2.8179333 -5.7136307 2.1696877 0.5296031 0.7454959 6.069543 3.394918 2.4282908 1.8863341 4.3389955 -1.0522211 1.8986528 -3.4966097 0.12361765 5.0353827 -3.0252633 -2.8729892 0.64571977 4.798547 -3.63235 -0.029185794 2.8338432 4.760662 -0.0037071928 0.78177667 2.5666485 -0.7780878 0.19084148 1.1967732 -1.8185614 -4.0181365 -0.78577423 2.4776015 -3.0507908 1.1198102 4.5021205 -1.3975737 2.1410625 -1.2752981 2.689173 0.12253809 0.7114996 0.469443 0.85322857 -4.191825 -1.5963938 -0.38262376 -1.541607 -1.2200274 5.3680706 6.673445 6.305629 -3.9932754 -3.4491382 -0.43579882 6.992924 0.79089904 -4.430897 2.2841387 -1.3535323 10.047797 -4.45612 -0.71767974 -0.2446218 -2.209995 2.9364576 -1.687447 5.5810804 -0.9756267 0.41902697 -2.0406396 2.9141066 -0.3172704 -6.0945873 -6.7673683 -0.044965073 1.3078084 1.3920399 -1.2863104 -4.7969146 -0.8643693 5.239985 -3.699043 0.029192924 -1.3494432 -0.5008291 5.9808335 -4.96698 2.314729 2.6818545 2.2045612 5.892455 1.5828915 0.766545 -3.6422496 -0.9637092 5.5757585 -7.919731 7.8124475 3.53981 1.5621738 5.4709296 6.248705 1.1315176 -9.692853 5.838973 6.671235 0.88662976 2.2135422 0.873543 5.775791 6.342625 -1.6201543 -1.5546072 -0.7071515 2.8189137 6.2010894 -6.66656 -5.030602 7.941676 -5.0928698 2.0830843 2.3894024 -1.1000272 -6.407022 1.3145174 -2.1594534 -1.8051924 3.4519815 3.5097964 3.2158828 -4.1059837 -5.1051464 -1.7346967 -9.922483 -4.128915 1.403166 -5.0385222 8.517928 6.5909147 -3.125477 -1.451454 -1.9981812 0.93703985 4.6856737 -0.5857979 -0.1660786 -2.602452 3.4681838 6.042729 -7.066853 -2.4597325 5.782584 1.3518376 -3.1101346 1.9584079 3.8724396 1.0641168 -2.5470061 2.4427803 -1.8273499 3.4190414 5.83765 2.2127314 0.68239474 -2.7898128 -4.477958 -1.2601347 -0.73195 -0.87264967 1.6678725 1.5312148 2.0819428 -5.446361 0.91592 3.5125756 0.49881408 1.5811931 1.9945946 0.17210802 2.0344207 6.0961614 -0.56145567 2.7980914 1.4604427 0.82351476 3.6230817 0.6399874 -2.748882 -1.4655709 -0.7831381 -0.7469743 3.5195389 -3.8819222 -5.8476157 -2.4106672 -6.215908 -1.0704138 1.6653181 -3.0474398 -1.4439298 -0.23510435 -0.09356903 3.2893844 -0.660181 -1.8922019 -0.19830388 3.1706846 0.4937749 1.8946452 0.45108345 -1.1197801 1.2658398 -5.422013 -4.6436033 0.36981183 -2.690283 -2.666256 4.0380855 1.416107 -5.605619 2.48306 4.050741 4.925727 5.166587 0.059107915 -2.5747547 1.3838058 4.1538534 -4.0511804 0.26293036 -6.2926884 -1.421729 -0.3564751 -3.9908595 1.6992638 -3.4458368 -0.6421725 -0.9195987 -1.5886799 3.4700668 2.9812508 0.29074797 -1.3596871 1.0325286 4.477242 6.8685265 -5.680171 -1.1454079 1.1584529 -1.4381616 -1.5708647 -7.7601423 -5.1782246 -4.327704 2.8226724 3.694856 -3.6140842 0.86597335 -1.6683536 3.5563514 0.29893777 3.034671 -0.87524843 8.295232 -3.3154714 -0.5265967 -8.711038 0.5469754 0.21774521 -0.5239528 4.08055	Levobupivacaine hydrochloride hydrate is the monohydrate form of levobupivacaine hydrochloride. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action. It has a role as an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a local anaesthetic. It contains a levobupivacaine hydrochloride (anhydrous). It is an enantiomer of a dextrobupivacaine hydrochloride hydrate.
5284462	-1.4375639 5.261917 -2.5673509 -2.1123846 1.8273565 -4.084999 -6.539782 -1.4558809 0.009026542 -2.475013 9.091091 -5.7383556 0.5836971 5.384788 1.7761713 1.4095815 3.1376889 -0.90398836 -13.005891 6.7955723 -4.5871406 -3.797953 1.8086019 -4.6181326 -2.9462893 0.016870484 -2.8375635 7.7979035 0.42424887 -3.8407426 -2.4805448 -3.1560202 5.8969593 7.4609303 1.8388795 5.939932 0.4742227 3.292097 2.949341 -1.388667 -3.5873 -0.12824608 -2.135317 -7.394534 -1.2519027 -3.1700258 5.8796797 -8.234272 -1.3663585 1.5287606 6.2676606 -1.1477664 6.334317 3.8692636 4.8637037 3.978576 -5.2227426 -2.6824274 -6.74572 -2.3511634 -0.34722126 -0.32955897 1.1082836 7.7985706 -1.5425987 1.3882641 2.2793057 4.1982985 0.47654355 3.0072532 1.4038345 6.2943506 -2.92553 -0.2432519 -2.234826 0.22309062 -4.3954353 4.980634 7.613324 7.2418947 0.60552806 -3.4206147 -1.2597945 -0.65035135 -0.94025916 -2.1735551 -1.8692507 2.1715176 9.34478 -0.60332364 -1.8922166 -2.5413065 3.038345 4.345618 -2.0010166 3.1909263 0.9036588 0.8728881 -2.0534046 0.65283847 5.6407485 -1.1010488 -6.5314326 -2.547419 -0.0914273 0.567652 1.1150509 -4.259902 0.5772199 5.9259133 -2.5873172 -5.4886074 -4.886875 -2.2294405 1.3848804 0.16396466 1.028408 2.110124 -0.8905301 0.687591 4.655912 -5.94434 -4.7770433 -2.1736348 4.0401235 -5.8442774 7.271125 1.335645 -0.8264344 3.2630932 2.7540927 -3.3463602 -7.959404 8.237793 6.066712 3.732788 0.87380296 -1.0322573 4.777611 3.8100102 0.8824805 -0.16813764 -2.581881 -1.7631462 5.75129 -10.180769 -2.7062583 5.8910604 -5.182241 -0.097268775 3.8984215 -0.43875816 -6.9922376 0.73036563 1.9402314 2.6978266 6.2093487 1.2408619 -0.7329526 -5.1730313 -2.9733067 -0.59357554 -5.946237 -1.1250863 3.3287585 -5.6333394 12.3634815 6.3703628 -7.1938205 -0.6589683 -0.123436704 2.5679877 6.595673 -2.0142221 2.9619339 -4.218161 5.6729193 -3.0284433 -1.2145145 0.2757011 2.2575576 2.2435374 -3.7652388 -4.6104856 5.359508 0.7271205 -7.289116 2.9187307 -0.30207556 -1.1443014 5.971843 2.3763175 1.585228 -2.8933635 -3.1965868 -1.872612 3.21571 -5.4845524 -1.9280521 -1.8235316 0.32312036 -4.871951 4.104565 2.434642 2.0728507 0.9721256 -2.3022132 -0.2953937 4.292704 1.1179692 -6.556914 4.8043137 3.6835861 0.031051293 3.0866714 0.46865782 -3.0412667 1.3449813 0.7919898 1.4502715 3.885122 -5.7678404 -3.7993224 0.116514415 -3.551072 -0.5487244 3.3830388 -8.4715395 2.9770973 -3.7473354 6.7090096 8.768687 1.1152172 -1.9548514 -1.2645855 2.280957 1.5082585 -0.7949655 -3.7030756 4.266273 0.029922746 -3.6241138 1.0354131 2.5010335 -3.2054543 -2.0130095 4.6651664 0.6718562 -3.775502 -1.0798903 -0.52411914 2.4718475 3.9221253 -3.8125145 -3.8378148 -1.2883158 2.5324364 -0.9749435 2.4643424 -3.6139755 0.43812573 -0.77711093 -2.7629573 2.013783 -1.8743842 -2.2020478 -0.8629203 1.2383357 1.205189 1.4851812 2.3988414 -4.3473907 4.9047923 4.9377217 8.801924 -5.3126574 1.495895 2.752134 -1.6047726 -0.08281836 -7.58506 -5.416307 -7.7368107 4.8916006 1.7268522 2.523026 5.401886 -2.775473 0.25488412 -3.9005513 2.5906613 3.6025143 0.8629363 -6.191573 6.954354 1.2398705 -0.17630032 6.326965 -0.5776972 2.916634	Tetrachlorvinphos is an alkenyl phosphate, a dialkyl phosphate, an organophosphate insecticide, an organochlorine insecticide and a trichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor and an acaricide. It derives from a 1-phenylethenol.
86289540	5.8298583 6.007906 -3.4224055 -4.498327 -6.0978017 -8.395562 -5.5062437 0.14189611 -0.021291599 9.435821 8.216414 -10.37444 -0.5527314 10.947793 1.1938896 -0.41197252 6.909047 -2.4448996 -8.723761 6.5449214 -11.320581 -9.430063 -10.614715 -3.6429896 -9.718238 3.7279809 0.68491954 17.599754 -1.6442815 -7.3922133 0.1473226 0.120518684 -2.2613974 7.0100927 11.70342 1.767426 -2.730873 4.775294 -6.101975 4.050209 -5.3539114 -0.39029106 10.459902 -1.9169707 -3.0639567 -3.9996166 3.65406 -2.3224075 -3.260124 6.1765013 7.701351 -3.2432647 5.15338 0.33577517 3.658926 4.9378386 2.4694495 4.605805 -1.6616833 0.0826212 4.380686 -8.765988 -3.217381 9.834857 -2.8907847 0.41729197 4.250669 5.057909 3.0907989 -3.7873273 -3.9512787 3.1710324 -6.7349076 -1.6193494 3.2376385 -6.4154696 -2.8656354 9.913668 4.2119274 5.6088567 -4.200874 -2.5347848 -1.4598808 8.662184 3.5275624 -8.934988 5.0128675 -2.5301082 15.745364 -5.6638703 3.943822 -1.5708616 -3.519477 1.6636155 -4.4862947 7.74978 -1.9692017 0.9253242 -4.846652 -0.26739 0.7395594 -9.59072 -10.112943 -0.5836111 3.1582923 3.504352 -8.014003 -8.555946 -6.7324424 9.718903 -10.247549 1.0424678 2.1098862 0.29132614 6.877327 -5.102954 -0.40843707 -1.0297732 6.7918973 9.160559 5.362054 3.288258 -5.229469 -2.942718 7.069847 -12.011061 11.9379425 7.978086 -4.4090486 8.298053 8.743042 0.84976965 -10.525999 0.7977027 8.022385 2.8653293 6.5152802 5.207021 11.196843 5.552526 -7.459466 1.5078411 0.4279044 7.5452666 0.72274655 -7.1430817 -5.7651925 4.865215 -3.9166133 -0.2674393 -5.0482306 -4.2278967 -8.867266 2.4735835 4.6968546 -3.7704072 6.487955 4.435196 5.868555 -2.3355105 -6.283629 3.7448928 -7.33823 -7.4513855 -10.653525 -4.8827467 7.421921 1.8659116 -5.5582123 -1.6437205 -2.1909256 4.979938 0.49642953 2.7865434 -2.8448343 -5.824395 1.1614947 10.110751 -4.93342 -1.7989941 0.46311978 7.8205724 -8.429568 -0.5053116 6.5609384 1.1473479 -3.3390245 2.5446103 3.9415808 6.4871116 8.910764 9.694226 5.941087 -7.861015 -0.038916618 1.0081544 7.914847 1.6326704 2.0998442 2.132668 1.2474957 -0.5184817 7.386405 8.294299 4.582865 5.458608 4.675955 -0.9333163 2.7941566 6.360724 -1.5143241 -2.466074 -4.599336 -6.085771 2.8691006 2.254281 -0.62476313 -4.7104764 -0.69424665 1.4334656 5.06429 -5.9963717 -5.86174 0.9155503 -3.2101042 -6.6673636 -2.651267 0.9210434 -2.8254642 6.1475887 -0.21197006 0.22474802 3.6182494 -3.6493652 4.9220243 2.6898248 5.553802 -0.37946796 0.962348 -7.820682 -6.15529 -1.8292522 -4.127109 2.0975235 -5.5486693 -1.6648777 -0.030199133 5.2159824 -3.6724503 -4.7324715 5.2457905 1.7169752 -1.7783586 4.2458057 -2.3564432 6.8819613 6.9577413 -3.3514707 2.0323615 2.5528297 -5.673198 1.4104043 -4.996006 1.423324 -5.306326 -2.3635333 1.7887262 -2.6272967 6.0551877 -1.8154756 -2.4395998 -2.7288632 -3.1960003 9.081702 9.541595 -2.3940585 0.25149447 -1.6656166 -2.1534948 -9.636933 -11.641526 -3.9174347 -0.69225556 1.8397164 3.4712536 -6.9476852 -11.270804 -1.7325779 9.558786 3.9011679 4.4532847 0.87404525 11.903949 -2.0883718 -4.508695 -12.210286 1.6626253 -3.0136352 1.343627 5.245795	Delta(4)-dafachronate is a steroid acid anion that is the conjugate base of Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a Delta(4)-dafachronic acid.
15008962	-3.5662663 7.4958982 -3.1341395 -3.1043925 2.354652 -5.539172 -12.37165 -1.4186833 -4.2731977 3.022698 11.056551 -11.855393 0.32660657 17.332062 5.0892406 -1.8321725 2.8216097 -0.20511684 -15.385913 8.937808 -7.3944497 0.14471568 0.94329 -7.258562 -6.7691617 1.8665042 -3.3805184 8.38413 -1.1047926 -1.5793538 1.34566 1.7797499 4.754569 8.635491 1.6574819 2.3597875 3.0175605 3.5943382 2.5263512 -3.6238909 -0.80111146 1.1709837 -5.7072377 -5.780237 -1.2956324 -8.932613 7.530388 -8.76156 1.2162241 3.6940851 7.444576 0.088344336 5.2818646 4.6414304 2.1748986 3.4194555 -1.0153944 -3.5705762 -7.2104063 -3.4792871 -1.3934292 -2.799291 -2.4634273 4.3212614 -0.45298386 -2.9045198 0.46746144 0.35288537 0.4494047 5.5609236 0.71865237 2.063641 -5.076488 1.018637 -5.3272934 0.13445817 -5.7191834 8.467157 9.498988 7.226023 2.6620374 -4.1422434 0.6565685 0.5129335 0.38176215 -1.4045645 -0.6378293 0.23405132 11.629078 -2.7843835 -8.697492 -9.332302 1.9755187 -1.9213536 1.640451 2.5911727 4.678065 -0.708331 -1.9167645 2.9629438 2.9554584 -8.104229 -5.466012 -3.7406306 -0.015495509 4.149899 3.6407752 -3.2228384 1.6558526 5.3130374 -4.526344 -1.279148 -6.3158717 -3.706488 4.9035683 -3.7279687 0.68309504 0.7729882 3.2037842 3.6957505 8.352577 -4.8648114 -7.8476577 -2.0060074 7.1151404 -7.477273 12.516147 4.6976204 -4.280362 3.1874588 5.3347077 -2.8329446 -9.172625 2.4299374 11.605749 5.4775953 0.63855493 -3.7766535 3.726457 4.1886597 -5.197817 -0.09219794 0.09718835 6.652702 9.73555 -9.910869 -2.5298636 2.2399528 -9.323856 2.7941327 6.137571 -4.0222583 -13.952196 3.544879 -4.3215213 0.32978228 6.080705 3.2553313 3.393059 -8.239848 -0.9697801 0.7355975 -3.989844 -2.7809567 8.152069 -5.6900277 10.44443 5.070632 0.45849094 -1.3519244 0.31708908 -2.4305325 8.141903 -2.807648 7.28833 -5.7644563 6.626338 -0.5338635 -3.4673169 1.1878157 6.545649 1.710092 -3.082173 -6.010184 10.041479 -1.7568703 -10.205928 4.768616 3.9915884 2.182094 12.210373 0.13386175 -0.871739 -5.760863 -3.9960053 -2.5506432 0.204711 -4.9995866 1.085042 -1.8707844 3.5653765 -4.6395564 3.2680871 3.158117 -1.8655057 0.53469765 -5.215023 -1.7277234 8.1469145 4.958466 -5.2183156 10.963001 5.4306054 5.9544244 8.223573 6.512096 -2.0081947 8.786995 -3.0199924 -1.3525853 5.480368 -15.886121 -7.9435863 -2.626658 -9.979277 -2.5409176 9.817296 -7.682025 3.9080055 -3.287111 1.4362769 13.882164 1.4496671 -9.0823765 2.218812 4.6943793 -0.22678968 2.6357007 2.4518223 0.3461592 2.380087 -5.5130634 -3.3236017 -0.51220524 0.31467018 -1.655146 5.775691 0.46662745 -3.770216 1.384278 -0.9792225 7.011666 9.768049 1.703128 -7.0799294 1.5807426 3.8938422 -8.3628025 1.8269421 -6.49027 -2.5740056 -3.559596 -5.264707 6.301224 -4.6281633 1.0320221 -2.7740266 1.9151093 -0.41697192 4.3568754 2.053136 -0.62807304 5.4670067 7.576738 15.154129 -5.5924754 6.2592883 4.4743176 2.643108 -3.0454438 -8.778102 -6.7622256 -9.768623 7.686045 7.4849315 -1.554023 4.4680853 -3.5883708 2.5163817 -4.3468924 4.5175405 2.178495 8.218007 -6.063204 3.0237942 -5.747448 -0.7304392 6.2469316 2.0186691 4.5396147	Pantoprazole sodium is an organic sodium salt. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It contains a pantoprazole(1-).
3317081	-1.3842815 7.4133368 -2.0491774 -3.1907685 3.8350632 -7.010447 -12.240238 4.079209 -3.1554058 3.2712278 5.750913 -5.232192 0.11102472 7.2099524 3.1098876 -1.6738364 2.8383005 1.8027942 -11.446275 4.3016405 -6.3861876 -2.1523466 -3.5895827 -5.812547 -0.9338806 0.8907621 -2.1250522 7.2760754 0.39419395 -5.8967204 0.112802014 -1.5601147 4.6289997 3.6618273 0.33140266 1.9767042 6.751706 3.002524 -0.0147173405 -3.7478788 -5.4627504 1.1086894 5.4022355 -5.3883824 -3.932305 -4.4894247 6.243103 -4.8586826 -1.8049937 1.146992 6.6257153 0.4997526 6.9238853 2.3681993 -2.324567 2.2376251 -4.4467993 -4.98587 -5.6466804 -0.8903971 1.2167772 -1.2042922 0.28494364 5.3629923 -1.0024544 0.8951433 -0.35525006 -0.51710206 -0.38460028 3.8917985 -2.9342551 2.6175053 -0.78910965 0.6619124 -1.3514335 0.51459825 -1.2604291 7.198966 7.7346706 6.4163885 5.3084097 -1.9943686 3.666832 0.06310609 -3.1324449 -2.7078788 5.214921 -1.3491867 9.517196 -2.7701504 -1.6829282 -8.842502 0.5465698 -1.138894 -0.15477927 2.3011954 -1.27933 1.6477981 -7.4335647 -0.33112296 -1.3984264 -2.7302766 -5.7981987 -2.6551616 4.2838674 3.29397 2.1095073 -2.6804254 0.533396 3.89629 -2.1174877 -4.6984463 -2.8293774 -5.744395 7.910111 -5.1691284 3.4899368 2.9695127 2.1176949 6.226726 2.7047691 -3.7372344 -7.785072 0.18120497 8.582862 -6.5293894 6.430583 6.068633 2.6013002 3.2522995 3.8234744 1.1961436 -9.496386 4.6976027 10.595833 5.10629 -1.6351703 -5.557907 2.6649556 4.6194954 1.2153883 1.2953744 3.4987166 3.139693 8.434963 -10.094646 -2.8540661 4.252328 -10.150855 1.3539581 9.014059 -5.4285083 -11.136734 2.0193708 -1.0645356 -1.1911088 6.0896425 1.6044134 1.5913584 -8.046705 0.81104225 -2.151412 -5.9702625 -3.9087431 1.9121338 -4.0784636 15.301691 2.8238962 -4.5556602 -2.9676979 -1.034173 -3.7457492 9.64622 -3.235039 4.8240013 -6.038263 3.5286236 -4.293158 -5.261737 1.9698323 6.5558 0.48508027 -5.250495 -2.945815 8.729477 1.6495864 -8.252557 2.9572687 -2.5093064 -1.3599005 12.398452 -2.8740954 -3.286602 -3.4108968 -3.1506064 -4.303226 3.0701082 -2.913955 -0.8576326 0.08212656 5.045238 -8.903399 2.08131 3.0432372 1.0499873 2.351913 0.8421697 -3.037785 8.325274 3.3420093 -1.4423387 8.469936 4.2530203 2.4966471 5.687867 3.157451 -2.4314826 3.4130795 -2.5166273 -2.2229679 5.7843614 -14.807167 -8.382862 -3.608797 -6.790328 -0.31159204 5.166178 -4.5862083 4.766695 -3.4732323 2.9739678 9.497287 4.17867 -1.1358881 -2.1530175 1.6008401 -1.1819458 3.4292421 -0.80167705 -1.2539986 0.9441896 -6.2039037 -6.8077927 3.8208911 -1.2172117 -3.3070486 5.077057 0.50504696 -7.3478794 -0.7105068 3.3723981 7.040657 6.315172 -1.7666137 -4.9074244 0.974397 3.6721075 -5.6408315 -0.9976493 -7.140423 -3.7534487 -0.22780123 -3.3019156 5.6437387 -6.8943005 -4.62512 -3.9550474 0.19459443 0.4857968 4.033251 2.8828256 -1.9065163 1.5310366 7.98322 15.150557 -6.02759 2.4998844 6.51947 -3.5672505 0.8190659 -7.205949 -7.6514125 -4.7365956 7.9609537 2.474499 -2.9659371 1.6356767 -4.4554267 3.6419559 -0.9890493 3.6078968 3.0274913 8.814411 -3.2129898 3.1487913 -5.432723 3.292645 2.5642138 1.7456582 4.282836	1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole is an epoxide that is oxirane substituted by a 2-chlorophenyl, 4-fluorophenyl and a 1H-1,2,4-triazol-1-ylmethyl groups. It is an epoxide, a member of monochlorobenzenes, a member of monofluorobenzenes and a member of triazoles.
13797563	2.6788297 7.400297 -2.4159486 2.470951 -0.57364273 -5.3723574 -6.2818103 1.5953447 3.6914825 2.2578294 6.86409 -3.0974097 -3.40553 7.7362103 1.4778298 -6.2066216 -0.8985826 0.8259346 -6.4092655 2.1957645 -3.4048316 -3.7946234 -12.599814 0.17872173 -4.7864537 3.805946 -1.9135602 0.3655528 3.4848032 -3.3201156 2.3915527 -5.4779015 3.271881 5.7203026 8.574181 -2.0473022 1.5253776 2.2385545 0.076541245 -5.4223123 -5.570985 -2.694097 2.6678083 2.8274865 -4.0239086 1.6571643 4.2819004 -2.130612 -6.139041 -1.9839542 8.947136 -4.4262857 6.082726 5.9460683 4.5505567 0.21665579 -3.6751595 1.1177323 -5.786774 1.3789159 4.9815435 -4.1715636 -1.1939886 5.927166 -1.7040328 -1.4512403 4.812364 4.2424774 -0.34895992 -5.110876 3.0570724 -3.452751 -0.65514797 -1.7614253 0.12077236 1.6780347 -2.6889734 -0.8117635 3.2074003 -1.4310614 -2.5285344 -5.469011 1.669256 2.5608723 -4.877247 -3.06293 4.0408745 0.23933421 0.49958506 0.227282 1.581144 -0.16620697 1.4958959 -4.023605 -8.577949 -1.6079535 4.9788656 -3.6985233 0.2990269 -1.342459 6.349621 2.783866 -8.248396 -1.2513396 4.606286 2.929049 3.399389 4.277626 1.8208956 -1.2878551 -2.3284037 1.5054232 3.3039591 -1.3449086 8.953654 -1.5627319 -3.8553362 -3.5531683 9.600858 4.8805437 5.426423 0.40397507 -6.430446 -0.76000017 3.1504378 -6.179499 5.3254995 2.4142227 -1.625674 1.911489 -4.8667917 3.6125367 -3.8134787 1.0471618 9.489135 1.0850396 9.50912 -0.44258967 5.843682 4.4158454 8.046555 -3.2515845 6.98345 5.17267 2.2745047 5.2172318 0.059449777 8.603289 -5.457506 -6.119282 0.9898768 2.1169388 -3.3843553 -2.7131364 4.136437 -1.0003097 3.5897672 0.74757385 -0.75348264 0.6168709 -3.8697126 0.5271101 -2.7272341 2.207962 5.719597 -4.8097043 6.831869 1.5899689 -7.58398 -2.206338 1.1795214 0.4943223 2.319679 -4.5699387 -1.0858034 -0.3489182 3.6804476 0.03478338 4.2145185 3.2321198 -6.0202117 1.6416206 -3.1272082 -0.8833172 -2.0771067 0.20047717 1.1954038 -3.1760523 6.5340986 -2.4386423 2.5277367 -1.0113077 -4.559346 3.8531828 -4.423608 1.8434448 1.2986642 -2.6489477 2.9370174 0.4495036 -0.2741729 0.8526833 -0.2624673 8.266575 4.5043383 -1.757296 3.5860465 -1.5671551 3.2639978 1.010232 0.34350094 -1.4439367 -0.989457 -3.0694878 -1.1994354 -0.141604 1.1223025 2.0012083 0.71488106 -2.1045809 0.9947704 -7.7364492 -1.9395803 1.2077858 1.4801631 -4.2733936 -2.2252965 -6.4791436 -0.874558 0.45600742 -1.7459575 -0.9391754 2.2834067 7.7097783 2.711117 -2.0217361 0.6329621 1.4186562 -3.42047 -0.4063459 3.3695247 -8.4137335 -8.732048 -0.54235184 1.6522672 -2.2002707 5.596912 0.24957542 -5.40795 -4.0747623 7.4810734 0.027000375 4.011125 8.425155 3.3589516 2.6938539 3.2060802 -5.619305 -4.6535487 -3.2366583 -0.09681629 -0.8693812 -0.488176 -0.019744787 -1.2706374 -3.9266975 -0.5194134 1.8516351 6.5011926 0.5469052 1.9002402 -0.17499188 4.1632204 2.1925156 7.232305 2.246615 6.6547403 3.2391994 -3.02323 4.4415607 1.0408726 -3.7629356 -1.9777659 1.7179643 4.566124 -4.0526576 -8.226423 -4.206713 1.1854138 2.0061436 4.203913 -0.8912298 5.583139 -2.9965577 4.1204853 -3.4424734 -0.92687273 -3.5618744 4.5295906 -1.5678008	Cyclotriphosphate(3-) is a trivalent inorganic anion obtained by removal of all three protons from cyclotriphosphoric acid.; major species at pH 7.3. It is a triphosphate ion and a trivalent inorganic anion. It is a conjugate base of a cyclotriphosphoric acid.
44259636	-3.2721772 1.4512919 -1.9649268 -2.8233368 0.011502851 -8.504435 -4.3458457 2.4814014 2.0087988 0.64740235 9.532992 -10.118995 0.012213439 14.366469 9.471244 0.972119 7.711365 -0.50378954 -14.330344 6.010153 -3.9004927 -8.178129 1.5311551 -5.7076473 2.6739252 -1.2746394 -0.5335629 9.864883 -3.516512 -1.8307481 -0.20235366 -0.63157916 5.43101 4.954667 1.4648985 4.5086083 -0.47709882 2.5995488 2.2486014 -2.7832925 -0.71964514 1.2242097 -2.7679675 -9.339638 4.558878 -2.3746614 9.14167 -5.1412663 4.1442447 10.031186 6.3564796 -0.35262203 3.2862852 5.1832986 -1.7306151 4.0162935 -8.272713 -3.8755414 -3.317061 -2.7150931 -3.8567843 -4.369559 -2.386376 1.9470873 -0.48682064 -2.6556544 2.2355943 3.1958008 -1.6629813 6.6781225 5.2456913 -3.785458 -0.9884758 1.43444 -3.7270164 -6.310188 -8.153614 13.015998 9.48843 8.535489 0.57532144 -5.974507 -0.9272483 -0.20894364 2.0212607 -0.9239297 -1.919382 -3.3857722 12.196303 -4.70347 -1.7975554 -7.4694214 -0.6299535 -0.32362878 3.4783022 1.6021843 2.7203043 0.53884166 -4.857226 0.74142325 0.8012006 -9.6453905 -9.503972 -2.1626616 6.2557096 2.013088 -0.71864355 -4.749032 2.7478602 -3.0947516 -6.300864 -0.9427826 -2.6367378 0.42981845 8.129389 -4.5966344 -0.21400906 -3.233726 3.3670235 8.99954 6.043014 0.8241044 -6.2818456 -3.5155842 8.943122 -7.0519366 6.0057287 5.1969843 -7.81375 2.4430363 2.306491 1.7071328 -9.121706 0.046271175 12.586899 7.2104864 -2.4240298 -4.470415 5.1466527 9.808775 -4.8583927 -3.3520222 -3.228294 6.315652 11.253764 -7.4881196 -1.8902082 0.20565468 -6.840787 0.35010913 9.597089 -2.830163 -17.05934 3.7543046 -5.070871 4.7165575 7.937052 2.0306845 -0.51499826 -8.632654 -3.916522 1.3002918 -1.3400596 -4.0944448 11.737306 -4.699507 13.190834 5.5819817 -2.075195 -5.673039 0.2657113 3.6279263 7.1202483 -3.5981739 1.117131 -0.29522967 4.632619 1.3249274 -4.2506104 4.5682335 3.4850593 -3.1741014 -10.830014 -4.433951 4.4450045 -3.872841 -6.157576 4.656914 -0.20985514 2.239002 5.100075 -0.6512663 1.7291887 1.3834382 -8.3235235 -0.32810062 4.2988386 -3.3237038 -2.3596628 -2.860005 2.0537322 -8.7018585 3.3594985 3.6135643 -2.1274016 -1.3784059 -1.9677937 -1.8815081 4.6437235 2.0553312 -3.2601485 6.6571746 -0.6797804 -0.93500626 4.1157274 0.5341672 -1.3878146 6.0878224 -1.4373978 -4.7090497 2.0816655 -8.299106 -5.2874813 -1.074553 -5.8817587 -2.5896976 8.785642 -3.4599822 2.3781524 -6.986264 5.2513943 9.424775 2.5542817 -2.1874113 -5.718788 -0.25026062 -2.7159154 0.742115 -0.69112927 -4.1416445 1.0126988 -6.9933915 -5.860716 -0.20802115 3.466757 -1.3811728 3.7688775 -1.057578 -1.83653 1.8824286 0.50558525 6.3074617 4.45019 1.361196 -4.089134 -1.2883222 2.3420465 -7.9750075 2.5718398 -6.0798097 -0.2500356 -7.403092 -5.694595 5.248959 -8.195906 0.76705146 0.09561983 1.2845194 1.10393 5.872356 5.820281 -3.7415528 -0.6807812 12.907548 10.06608 -1.5247054 5.7504063 5.6821027 3.6490982 -1.6793232 -10.826289 -7.0825534 -6.6429324 6.3152194 7.8582006 -7.23202 3.5843256 -0.0987972 8.689465 2.7484322 0.3645819 0.61497575 8.2577 -1.7319293 2.6953864 -5.4915347 3.014059 -3.2175872 3.4339733 3.930069	7-O-methylmyricetin is a monomethoxyflavone that is myricetin in which the hydroxy group at position 7 is substituted by a methoxy group. It has a role as a plant metabolite. It is a pentahydroxyflavone and a monomethoxyflavone. It derives from a myricetin.
71668325	0.39033392 9.342913 -2.6865764 -4.6997857 -5.164727 -12.000547 -4.194036 -1.136605 3.2318213 3.3520353 10.664444 -9.534819 -4.291308 16.798588 6.5572124 1.1308056 10.691808 0.38749862 -21.267233 9.738514 -4.6488767 -12.595837 -3.7631493 -4.0988927 -3.3692107 -0.64809453 -0.9910876 14.868939 -0.49263474 -5.1848927 2.832791 -2.7730093 1.6472836 9.656816 11.264579 3.0463138 -3.6951435 7.188464 -1.9957535 -4.632047 -5.0736575 2.6213183 0.36898696 -9.61638 1.9092609 -3.7849214 7.2649746 -3.7663248 1.3761212 12.380001 10.438005 -4.9741006 6.9975896 4.480258 3.1943598 5.6400447 -7.9577227 0.91091293 -7.119629 -2.395463 -0.92520523 -4.108964 -4.376163 11.305271 -4.753215 -3.3438022 4.0386934 7.6364274 -3.272978 3.9787598 0.8414211 0.5807575 -7.009182 0.6361941 -0.6871379 -6.5982437 -13.127792 16.80939 11.176444 14.096532 -6.8473535 -6.1312876 -1.7545335 5.1619706 1.4690083 -6.26315 2.8030477 -7.0923467 15.231774 -5.4048567 -0.7873282 -2.996119 -4.2888403 1.0114298 -2.7073922 7.053493 2.5243104 2.9278142 -3.05156 -2.5165188 5.2364354 -12.825968 -14.752858 -2.8716753 12.289941 2.5473118 -3.2561815 -6.092289 -2.0472195 2.3672535 -8.269443 -2.246729 0.49614185 -0.6930424 15.536562 -7.2509427 0.42422265 -1.3090013 7.1567245 8.394951 7.3518934 3.1408665 -11.090984 -1.9491316 12.206902 -14.640793 13.749756 6.001121 -9.338824 5.435049 4.603664 2.0572786 -17.553955 6.153074 18.868465 6.8352265 3.3418596 -2.6896675 8.988371 14.79182 -7.790827 -3.0610168 -5.227943 4.5738626 12.813732 -6.567848 -7.3695736 7.421951 -11.325345 2.5266044 9.287781 0.12769099 -22.114645 4.7110643 -2.3033078 2.9068763 13.556825 4.3705597 1.6284708 -9.700094 -9.134487 1.9631966 -6.324096 -1.9817355 5.4584746 -6.4152584 21.408804 9.122802 -8.458541 -6.9313827 0.46960968 7.008485 7.141741 -4.9141245 -2.3609512 -1.8183296 7.458528 6.35838 -3.3233805 3.370202 -1.8729646 -0.09927853 -11.148284 -3.0621548 2.654091 -6.1586256 -7.252284 4.4321337 2.7979424 1.445482 3.1399188 6.2717795 1.8423445 -0.23545542 -6.348888 0.41132337 5.7092266 -4.3653173 0.9334464 3.1713104 3.9076264 -7.169498 5.5299807 9.508574 5.890134 1.7757515 -0.7015964 -1.998704 5.6895046 5.846992 1.4897022 6.108915 -4.049018 -2.498894 1.401494 3.242329 2.0850112 4.8664236 0.19088662 -2.4515998 2.0011885 -9.193227 -0.7648671 3.0083935 -8.613508 -7.9091473 1.2278645 -4.0419006 2.7508142 -1.4963642 6.211929 8.62882 4.0824785 -1.0655265 -1.8888388 0.71384287 -0.3124522 -1.0935351 -3.5944893 -8.152838 -2.8377085 -8.074353 -7.099327 -1.0579531 2.760155 -3.6422822 1.5067871 -1.1402211 -2.813922 -2.925818 3.550999 6.11036 2.50145 4.5137606 1.0017267 1.7354667 3.8551342 -12.161276 3.2330618 -0.89453655 -4.7737503 -7.240428 -6.861814 1.1500368 -4.561304 0.045950323 4.925902 2.471874 5.965739 3.4393132 5.2463408 -4.065775 -1.0048833 10.742177 15.441836 0.95491356 5.1725483 2.0656993 2.772729 -2.7276375 -14.539838 -10.174632 -8.209951 9.498388 9.535223 -11.122637 -1.6589644 -1.7130933 13.674975 2.8179507 0.34181312 -3.8433506 17.230207 -4.299983 0.5584264 -13.758386 2.5115545 -4.0465183 5.185657 9.81204	13-dihydrodaunorubicin(1+) is an organic cation that is the conjugate acid of 13-dihydrodaunorubicin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 13-dihydrodaunorubicin.
5280930	1.4394196 11.632137 -8.914277 -9.865283 -10.274609 -11.237029 -4.2663345 11.823431 -0.88000923 9.306472 3.1870046 -22.024754 4.594902 14.1883 3.1308331 -12.858345 17.628185 1.8928218 -21.977537 5.196431 -5.3016753 -19.778076 -8.927142 -16.166477 -5.906547 8.985769 3.003014 20.200603 -11.876081 -20.215902 -10.62527 -2.925767 8.067931 18.612637 6.08771 14.514322 -3.1323574 19.925922 -0.59064436 14.398682 -9.358287 0.16232756 8.886675 -15.052243 -17.781563 3.6282525 2.8577864 -1.7462411 -4.9031053 5.833918 8.889894 -4.5201845 10.528516 19.980202 5.7123804 9.101533 0.38178375 -5.05152 -2.4236119 -4.0801663 11.254531 -14.140006 -1.7861513 19.631395 -10.212832 -3.2713714 6.154996 12.47044 4.6118383 -0.76185477 8.249489 5.078362 -19.471886 -5.053778 1.4196068 -10.568042 -6.2974367 9.8915205 13.894341 15.540671 0.1444712 -17.296896 0.0027385931 14.603735 4.287427 -3.2045486 -0.6085916 9.242928 9.7229185 -10.648138 -6.099463 7.471591 7.4871993 1.0909884 -2.2692268 11.148087 2.688637 -4.106351 -8.134007 -3.916387 3.9543476 -18.834326 -20.587435 -10.304276 -2.3226142 4.0158243 -1.5353204 -9.690988 -1.640002 15.514032 -5.4014173 4.8802204 -16.941708 -10.753242 5.6911125 -5.507811 9.776614 -2.0460708 2.9069073 22.33479 9.200625 0.1735194 -13.831158 -6.73674 7.3251066 -19.480019 19.388706 8.702269 -2.4933357 15.24822 14.082385 -5.5847473 -17.591413 1.3873398 27.207537 6.126714 3.3538046 8.783241 39.97346 16.353703 -12.568693 -2.450385 -2.9510548 14.414364 13.609375 -28.152533 -14.703095 11.320184 -13.837822 7.547412 3.0360692 -3.8293962 -34.866295 -1.1834956 -3.1311433 0.585927 23.505835 18.972298 21.59335 -11.953121 -21.007238 8.644923 -10.062609 -13.714004 -1.3090954 -11.45503 23.25261 12.017135 -10.721387 3.8775883 1.0045526 5.1272187 11.784773 2.224727 -1.379315 -4.2292347 19.022915 17.404299 -6.4271026 -1.3351108 11.374642 -8.34853 -18.91421 -3.9935281 18.445704 -0.40105844 -22.18686 14.033405 6.2147274 8.233288 28.999454 19.441422 3.4159498 -7.8597503 -4.7622175 5.608083 16.561356 2.925932 7.6118174 -6.4362254 -15.147871 -6.054042 6.6153846 17.757755 -10.364642 -1.7032313 11.535214 -3.424071 11.164861 10.810437 2.2529411 18.504007 8.185075 -13.494358 23.716825 -5.863472 -11.876817 -8.6725645 12.498489 4.140744 3.6997197 -2.6126127 -17.36255 14.745697 -26.7713 -5.1069226 5.814861 3.4529815 -2.2348723 -5.054556 5.7678046 7.2543054 -5.430406 -19.279398 4.9627 6.533928 18.742966 -2.082088 -3.666146 -8.493593 6.577804 -0.9691722 -16.934847 5.760361 -3.713444 -19.218912 7.311211 7.132536 -6.3429475 -3.4717302 23.487095 5.7333174 -12.679722 4.064075 -2.4912512 2.778293 22.01178 -9.561902 -1.463256 -18.123425 2.264258 -21.976362 -10.183668 7.2124133 -11.785295 6.2918477 6.8933945 -6.5729914 6.877503 -8.751347 -8.276612 9.653874 15.496618 24.012901 10.597512 0.27270415 -5.434193 5.182053 -13.111098 -13.017026 -20.058409 -1.4091623 1.2745763 -5.578917 9.628747 -11.068782 -3.1986573 3.2785416 21.358673 -5.1659594 22.769148 -5.7880287 22.359203 -1.9720576 -4.348863 -19.129736 9.858904 0.072381996 20.132534 15.227385	Precorrin-4 is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which four methyl groups have been introduced at positions 2, 7, 17 and 20 of the tetrapyrrole framework, together with ring contraction of the framework forming a bond between C-1 and C-19, leaving C-20 as part of an acetyl group bonded to C-1. It is a conjugate acid of a precorrin-4(8-).
3541	-3.7277899 5.3659635 -3.0479665 -4.9328628 5.042688 -8.899613 -9.3678255 7.1565905 -7.008984 5.8109837 9.4012375 -8.012863 2.8498878 7.083263 6.936601 -4.594576 1.7938304 1.2914665 -13.332304 5.1631174 -9.804185 -1.8154289 -0.54559356 -10.391533 -0.051208846 0.73944205 0.9480287 10.3096485 -5.8943 -5.344768 -2.224521 -2.5119853 3.307449 4.9090886 0.8530395 6.124709 3.797109 5.359421 0.18826088 0.57896596 -2.864094 -0.74765396 1.151807 -2.905627 -5.4410586 -2.4082744 10.650343 -4.762089 -3.3808517 5.182953 7.0914416 2.7772653 6.020398 5.389721 -2.9281058 -2.3965833 -4.639651 -2.717664 -5.092394 -2.4335108 0.29045278 1.7898096 0.92267376 0.099854305 -2.7354176 2.4757383 -0.36386603 -0.8321476 -0.4539074 1.2122514 1.4148183 1.6766808 -2.5424213 2.2413785 -3.5273392 -0.2809642 -6.4361496 7.084045 10.464017 9.385097 2.2347 -3.735988 0.22879535 1.1683762 -2.737492 -1.5758437 -1.3184915 -1.6549674 10.273705 -3.2026072 -2.1449826 -7.3444076 -0.30392003 1.3615128 0.42362872 0.11863196 1.5612575 -2.1070201 -7.362178 3.3883655 -4.678884 -0.67130643 -7.071742 -2.2822773 2.2879946 1.5973685 0.130146 -5.897693 3.5959065 4.0118346 -8.814036 -4.438431 -6.2589874 -5.0257945 7.433733 -3.291477 4.2347703 4.5992537 1.2030188 11.489786 4.9691224 -3.1620793 -6.9693303 -3.01734 11.162331 -9.252451 7.924464 6.326594 0.18774611 5.448543 8.465307 -2.170196 -7.7218843 2.4277163 7.5088396 2.0105627 -1.9340018 -9.977423 3.776599 7.9831185 -3.0880506 -0.28126052 1.897597 5.8691707 11.521987 -9.414028 -3.613658 5.1499853 -10.908891 0.5788223 11.4380665 -7.0098257 -10.9191475 1.5288157 -2.8295455 -1.3766806 3.8335278 -0.31782785 3.3721542 -8.282511 -0.8155492 -1.2232059 -6.993249 -3.0957205 9.654753 -4.535096 8.570287 4.8585515 -4.534643 -3.976671 -0.15038007 -1.3597286 8.110283 -2.2226677 4.4674187 -3.910507 7.1103363 -0.44780242 -8.978255 -2.7911315 9.427806 0.733202 -4.9725432 -1.8490021 7.404794 2.7720299 -6.936416 1.5756354 -2.3380709 0.6574909 12.649136 0.1311673 0.057149537 -0.92920095 -5.665605 -2.0960245 5.2675004 -0.23807333 -0.011310261 -2.7924445 1.8116714 -14.307148 5.493787 4.6641135 0.5734625 3.2390194 -0.010278493 -1.5977474 9.4495945 5.110573 -4.7112103 10.1320915 4.290854 2.3904934 7.426158 2.34414 -2.9472756 1.3596181 -2.622579 -3.0949886 2.784162 -8.552002 -11.164612 -2.3454547 -8.165153 1.0235337 6.2459154 -2.0542543 4.195629 -2.6930358 -0.4190587 11.241706 1.4978864 -3.0634499 -1.9722124 1.2993002 -0.3114507 1.187848 1.1183661 -0.022147313 2.0291934 -6.431399 -2.6790736 -0.7390451 -0.054645717 0.2245678 7.307899 -0.823955 -6.561316 5.3180866 4.297527 6.8315334 7.921337 -1.1837887 -8.631881 -0.99730766 6.8888273 -7.2262344 0.049091727 -8.128559 0.5976662 -4.4001756 -5.746455 3.8367805 -6.725975 -1.2728395 -0.7880858 2.869552 3.9356503 4.9787464 2.249451 -2.9991574 3.5463617 11.875846 13.344301 -5.03188 3.5694423 5.61121 2.211364 -1.6672195 -9.304447 -8.824574 -6.8936086 8.067274 8.21878 -4.5492945 6.969579 -2.430163 6.4008794 -0.7637097 5.9947042 1.3157938 7.079224 -2.950567 3.013383 -4.309857 2.409609 3.1692414 3.7876246 3.5231519	N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide is a member of the class of isoquinolines that is the sulfonamide obtained by formal condensation of the sulfo group of isoquinoline-5-sulfonic acid with the primary amino group of N(1)-[3-(4-bromophenyl)prop-2-en-1-yl]ethane-1,2-diamine. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It is a member of isoquinolines, a sulfonamide, a member of bromobenzenes, an olefinic compound and a secondary amino compound. It is a conjugate base of a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+).
91972210	13.065634 27.173786 8.934768 -16.621561 6.8391304 -28.91404 -11.262442 20.006927 -7.79256 21.859745 31.685932 -22.872185 3.7034519 6.201393 6.2243047 -15.804013 8.105311 9.964651 -44.028656 11.540612 -23.250275 -19.095476 -16.366226 -32.106663 -22.091366 18.327463 5.690833 31.67651 -16.007895 -21.659798 -0.1413876 -10.392401 -1.971326 20.934164 34.81179 18.038874 0.0011001751 35.927696 -2.2821813 14.42951 -11.730944 -17.514175 -6.159605 -10.025136 -29.937666 4.0204344 5.921091 3.0164428 -7.463668 14.041747 33.7841 7.1242476 24.264868 18.934376 22.946808 -16.86803 1.9468628 -2.2348428 -7.3644114 -17.17991 4.826319 -27.124132 6.9164586 31.589287 5.8330393 0.43498412 7.6412973 0.095531285 11.380739 -10.6738405 4.109212 1.8479775 -23.984632 12.751896 -3.7994132 6.8019624 -19.828136 18.565403 11.051495 7.994266 -16.041586 -10.237206 2.3633723 22.007423 5.529163 -2.600996 13.064709 9.280057 32.050865 -20.677057 0.16038527 7.2402725 18.622576 -2.1075401 -9.574403 -2.378975 14.382215 -0.84522957 11.274561 13.727948 16.625555 13.502157 -17.798079 -1.8918266 -16.653164 6.805573 2.545438 0.26209956 16.08673 33.45485 -24.972925 2.095509 -26.619532 -8.082795 14.608581 2.2730544 -11.754829 9.231489 24.142206 27.245375 40.424366 0.1114302 -24.229336 0.36766315 23.17367 -50.11795 39.074997 34.171227 -5.5109897 34.172073 29.005028 -14.005924 -21.680758 21.676964 34.662327 -4.75293 15.432951 1.2008487 42.37241 17.572124 -7.626446 -4.806296 8.206834 22.625519 40.06091 -44.50946 -11.275753 42.027668 -33.960262 1.7333823 15.624802 -0.75983655 -34.01915 5.0168805 -12.056923 9.171762 19.238924 33.8587 43.532734 -12.869438 -27.771006 10.108288 -24.358046 -19.580812 23.827263 -8.22248 28.957909 27.669628 -22.767881 9.445792 9.33856 22.97831 8.260614 -3.3115296 0.21183386 -4.712 41.127056 13.380325 -14.067872 -18.394289 2.2752225 3.8484445 -12.469971 -3.1175787 22.801071 5.6209407 -7.3493814 -4.867941 11.503688 12.33927 16.020035 30.107101 0.056540765 -4.7596827 -5.2806234 11.260602 7.8455534 5.222731 6.858666 2.5349565 -13.472928 -9.309056 14.9819355 17.429232 7.953302 -7.3594594 3.812012 -7.9278474 15.200221 9.4883795 -5.3170967 5.0114613 11.433421 -12.404745 2.857849 4.868799 -6.710395 -0.8635576 23.714287 -7.417607 -8.79806 5.3088894 -17.77627 12.16002 -43.0339 -3.4269452 -14.911926 -3.811331 -7.744747 8.709066 2.9160085 15.235093 -9.798119 -14.077861 4.446105 2.294239 34.99832 -7.176142 -11.548079 -8.814885 3.9339619 -4.5634117 2.8346152 -10.909856 13.447536 7.5478296 3.1699834 -7.30969 -9.47585 17.589336 25.204554 7.5048704 4.1909747 3.089652 2.9449236 0.5465912 17.4331 -26.533909 -18.836641 -13.067757 4.4984446 -15.3865595 -6.648434 -10.288612 12.906838 -2.6538916 12.204144 -5.745937 22.779232 -9.953763 -9.617697 1.5959288 13.923944 3.043677 17.909311 25.032528 -4.085375 -13.749441 14.047434 -4.9154906 -7.4818997 -1.8952727 -15.607711 0.22224063 25.311775 3.3872333 2.2364645 -12.904465 17.655973 7.280074 24.876547 4.36782 21.492039 -5.7771964 11.577889 -20.236444 4.2260556 9.63239 8.439156 11.829114	(18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA.
5280917	2.6173787 12.114809 -8.872599 -10.68594 -9.744921 -8.19104 -5.7032404 11.523192 -1.7735054 11.217005 5.933327 -22.474445 3.7815108 12.788688 3.7358387 -14.102969 18.205175 2.017928 -22.40514 5.083552 -3.2571213 -20.631227 -9.059296 -13.182198 -6.575571 10.171244 1.3106985 19.74473 -11.256903 -22.527407 -8.59088 -2.2652435 5.363456 18.982796 6.8867145 12.581973 -3.9248857 19.892168 -0.6663174 12.672551 -11.077457 0.9686624 10.193383 -15.591866 -18.570236 2.9776137 2.5400412 -2.1362276 -5.9505663 5.3973036 9.490813 -4.897735 10.406083 18.688576 4.5610104 11.829843 1.5864109 -3.0626926 -1.7507281 -4.8891335 12.946356 -15.708466 -2.744699 20.160849 -10.447137 -5.1028786 7.5495005 13.167662 2.814157 -0.53881353 5.1313176 4.963029 -20.144548 -5.0742745 1.9325652 -9.029196 -4.010886 10.516299 12.29775 16.347702 0.5254041 -14.705631 -0.8791985 15.616232 4.300435 -2.0313995 -1.0812154 7.284289 10.404946 -11.182117 -5.467198 6.1364455 5.9341583 -0.49801227 -0.99744296 10.966485 3.1358254 -2.2235503 -8.541672 -3.5830398 3.8798351 -20.403517 -17.966417 -9.170616 -1.3913454 4.4728594 -1.6017115 -10.555126 -2.50641 16.462997 -5.593971 6.842224 -16.042126 -11.204708 5.271087 -3.3960857 8.839635 -3.401703 2.444279 21.766119 9.165615 -0.49036646 -11.972212 -4.4811335 7.6339726 -19.007181 18.340368 7.846856 -1.5796806 14.173592 12.689568 -6.3411684 -14.447861 -0.755254 25.22276 7.19227 3.2307944 9.188173 38.37913 15.891182 -12.365029 -0.9078809 -4.0052776 11.976333 11.7144575 -28.154655 -17.253912 11.164224 -13.696742 6.518995 3.0351837 -5.0448375 -32.536842 -0.25039083 -3.2979276 0.46335644 21.500963 19.376982 21.166096 -12.748623 -18.424067 7.709884 -8.963562 -11.409829 -2.1731155 -10.001206 23.549688 11.366835 -10.379719 3.2944546 2.0403898 5.211552 9.945003 2.2483373 -2.4924119 -4.826386 16.25676 15.339711 -6.3798757 -1.1252388 9.397995 -8.198216 -18.64425 -4.1380515 17.574787 1.4571873 -23.565378 15.956966 4.9718757 8.739786 28.297731 18.87467 2.049094 -8.483464 -2.363473 3.3656137 16.516106 3.4940248 9.039886 -5.43913 -13.23193 -4.364529 5.720834 19.151186 -10.833705 -1.850715 11.950068 -3.3030086 10.808792 10.799048 2.5801022 19.267542 8.16629 -14.031302 23.536678 -5.883814 -12.420893 -6.8592434 13.156887 5.3172026 5.3952575 -5.0615897 -16.33174 13.834426 -25.501846 -5.0625978 6.0296526 4.0382085 -1.7270832 -3.7937632 5.229496 8.170913 -5.5822635 -20.906332 5.090203 6.866734 18.836744 -1.6847712 -3.6309597 -10.612455 4.6414366 0.26825958 -17.753435 6.7426395 -4.583062 -19.755623 6.3293467 7.7685323 -7.032945 -5.4574523 21.983423 4.7862678 -12.4832 2.616399 -1.0390174 4.376885 22.122826 -8.073006 -1.439913 -18.777002 0.5078631 -20.953709 -10.518305 7.539705 -8.900602 4.393466 7.26355 -6.9031086 6.1615376 -9.520135 -8.206243 10.176568 14.922322 23.763918 10.700439 0.7413021 -5.1909556 5.866212 -13.680238 -13.56803 -18.63401 -1.4106498 3.0024488 -5.0341897 9.518961 -9.326553 -5.21453 3.8059385 20.99836 -4.1140165 22.872095 -5.873104 22.211987 0.37355646 -4.5546393 -20.974684 10.934761 0.77475446 18.729864 17.093016	Precorrin-6X is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a conjugate acid of a precorrin-6X(8-) and a precorrin-6A(7-).
65541	4.8912582 5.3601413 -3.1162784 -0.6106325 -3.4500535 -6.668217 -5.521084 -1.3975122 3.0706031 7.897882 6.020223 -5.8005347 -2.074828 11.444599 3.0024598 1.9679725 10.432633 -2.3020673 -9.23057 6.2774906 -5.744566 -8.815775 -7.8458104 0.24209356 -7.8011513 2.3450198 -0.37246484 13.180918 0.16456479 -5.316376 0.5707801 2.288686 -0.10113295 5.399705 9.3913555 0.2886886 -1.4228541 3.656279 -4.218794 0.03175862 -6.0848565 2.3574085 10.293484 -1.282395 0.046882287 -2.9405866 3.2418869 -2.5878367 -2.53466 4.996411 4.8040414 -4.3171988 5.033818 -1.6578681 2.426516 6.599818 0.16053326 5.7903814 -1.7483417 0.3794668 5.887263 -5.562435 -3.8607907 7.2180896 -3.4477568 -2.6311738 1.6768425 5.485342 0.9391609 -4.185455 -3.75241 2.1430936 -4.745384 -0.110267594 5.7379985 -6.040402 -2.8771899 9.2027445 4.291604 3.9474297 -2.2144287 -3.206811 -1.4454217 7.18383 1.8666705 -6.383273 5.162195 -3.656192 11.2144575 -4.8972416 4.31158 -2.3734314 -3.2120256 1.9974818 -2.7572274 5.1224647 -0.65929854 0.96217287 -3.7147257 -2.4240313 -0.022505865 -9.228849 -8.77775 0.25491703 6.963603 3.6298094 -6.255575 -7.276008 -5.196369 7.000836 -9.012857 2.6575177 6.0271664 -0.45667946 7.50739 -5.5940266 -1.1390259 -0.9955295 5.2229295 6.170791 3.2419767 2.5332386 -4.457765 -3.6992438 7.7123265 -9.579216 8.443626 4.2887535 -5.19912 8.379727 2.50743 2.8709984 -8.520278 1.3376889 9.069246 3.7066517 5.8981094 3.157018 6.6001363 8.059102 -5.883818 1.1334407 1.0919282 4.4922714 0.9428003 -2.658554 -6.170057 4.559028 -3.6671603 0.2685446 -1.6731541 -2.2602406 -6.136903 1.6587493 3.8527777 -1.5472784 6.811082 3.3692906 5.621453 -3.7243888 -5.7523932 2.5147552 -7.6564155 -2.6138933 -10.414832 -2.2696304 8.780079 1.1375333 -5.0529304 -3.2470694 -0.032061815 3.5762038 1.9767127 1.3968275 -1.7602057 -2.9612372 -0.22657734 7.472506 -1.7368066 4.880552 -3.0177202 5.5199313 -8.652269 -1.4113648 4.5769672 -0.46245754 -2.1173728 -0.08894977 1.9097868 2.2750077 7.597307 5.492219 5.787335 -5.6103573 1.4216077 2.5553687 6.862393 -0.5471267 1.3282806 2.8730416 3.8212366 -0.9450399 5.5708227 5.920641 5.4862466 6.330762 2.575498 -1.282431 1.4248514 5.474104 0.22971638 0.16929404 -4.4267764 -4.7999816 2.0910287 2.6886344 0.7308237 -3.5515008 -1.3910356 0.33538207 5.027607 -6.875826 -2.9962132 0.8445369 1.7312732 -7.883613 -2.201742 0.33281454 0.9490392 3.1271794 0.4980779 -0.5370432 5.5762033 -0.8972658 0.68008333 3.2053733 3.6934247 0.68361884 -0.7934357 -8.256141 -6.177547 -2.476523 -5.322571 2.9423277 -4.6918836 -1.3770543 0.42219576 4.969794 -1.2129831 -5.042384 2.510447 1.5937575 -3.3932614 2.766094 0.16896236 6.8870196 4.9279914 -3.25542 1.4451861 2.1493862 -6.940753 1.7206607 -3.9285858 1.0170774 -5.6245604 -5.016757 1.8773891 -2.3181937 4.278691 -0.47015887 -1.065573 -0.2790546 -4.016995 6.733267 7.587397 -0.51117694 -1.9301678 -2.00731 -1.7580951 -6.62455 -8.213669 -4.3274403 1.1555558 1.4905602 0.2929864 -7.4396973 -10.456941 -1.393898 8.642522 3.6806722 0.28764656 -2.2223456 11.746113 1.3641336 -3.0976877 -9.474176 2.5648758 -3.1813276 1.6563678 4.653561	7alpha -hydroxytestosterone is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 7. A natural product found in Daphnia magna exposed to the biocide tributyltin It has a role as a Daphnia magna metabolite, a mouse metabolite and an androgen. It is a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a 17beta-hydroxy steroid and an androstanoid. It derives from a testosterone.
46878438	-2.7845128 12.06768 4.7076435 -5.1368713 -2.916718 -34.630974 -2.968194 4.0195775 14.32898 4.8422127 6.5680695 -13.508751 -11.599226 16.735785 10.61632 -5.6024714 8.435013 -8.438423 -35.029594 17.694122 -14.091865 -21.492434 -11.641958 -14.210287 -8.360416 4.4953833 1.4013889 12.657683 -1.4590448 -7.352109 -1.4079211 -2.8099604 9.61932 14.936896 20.40561 4.438044 -2.922994 12.259344 5.894873 2.484222 -15.51908 5.5907793 -3.976603 -6.002446 1.1678333 -0.5847439 7.642735 0.6642017 -2.0704632 27.992506 17.241087 -3.9904053 13.399578 6.2317896 17.624964 4.251536 -10.066598 3.505739 -8.624615 -0.19139695 1.8332611 -9.641032 -4.515146 4.686502 -8.084707 1.0975535 6.172218 7.7336187 -1.7403936 -5.158789 6.43686 5.70075 -12.431928 3.336907 -5.5881443 -14.08074 -28.731672 21.810644 6.876605 11.320448 -8.795548 -18.060644 -5.095787 2.9062443 7.670368 -4.458811 6.005052 4.5729885 14.1243925 -7.419503 -3.5002608 -8.893167 -5.104952 4.5210543 -1.5254228 -5.299389 11.555485 3.164131 -4.649834 -5.144424 9.737233 -12.167964 -21.691195 -2.103335 15.033741 6.026831 -2.7138662 -7.2606535 3.3895254 2.626903 -13.100795 5.197864 3.2797978 -2.0066156 25.68632 -14.696611 -2.3663292 2.9400835 17.10125 15.103052 17.77159 0.535153 -17.306313 -11.323762 13.96246 -28.769575 23.544046 15.758522 -20.096685 8.611513 2.149717 4.33982 -20.076212 15.933806 35.868813 14.254569 6.364911 -8.377904 20.738209 22.204191 -10.62806 -4.876451 3.0492933 11.711822 35.579723 -14.98214 -8.034133 16.492828 -16.00404 2.4974577 19.324625 0.69249487 -22.616074 1.5383937 -3.9932387 9.919109 26.33691 7.8695126 17.903086 -13.972877 -24.62058 3.7674646 -9.224018 -4.823763 16.3727 -10.240758 42.748173 12.839338 -15.440047 -4.2198253 8.180592 13.093431 14.973766 -4.3553767 0.57840914 0.25768587 16.269077 13.949316 -5.0163774 2.7940426 -5.0422025 1.0182768 -23.524178 -4.1690035 3.3615413 -8.72154 -4.3080482 -5.0523276 2.1093342 1.036721 15.963146 5.761555 4.682862 10.489124 -10.485455 5.8770995 7.747982 0.07781802 -1.9901171 -2.5239556 0.17405611 -9.621448 8.52707 20.862743 2.722619 0.080221966 -2.5067337 1.1758089 5.415088 13.172237 -2.1667905 2.87237 -9.22651 -2.5519404 2.4806569 9.70795 -5.048389 2.874078 3.0830762 -9.056659 0.20047973 -13.402257 -8.802225 6.7031927 -10.399287 -14.091815 0.26970866 -1.2578769 6.4146223 -2.9767416 3.4138684 15.864795 5.8021007 -1.3735048 -5.9802976 0.5632559 11.796919 -0.47888118 -12.136265 -7.209989 -1.5421871 -10.758975 -10.469161 -1.2177767 11.056018 -1.9679949 7.7063346 -5.0858455 -6.6628795 -2.626585 7.2311807 10.367472 -4.460191 8.325075 3.2341778 12.351975 5.436991 -24.022224 -3.0839596 -2.7000942 -7.558985 -10.384963 -0.9120855 5.7703953 -9.102834 -3.3383455 4.497115 5.2113037 12.381749 4.4772854 4.633349 -0.7846935 5.1009235 16.722778 27.140467 12.634095 6.1095915 -3.0113652 6.061237 4.7808805 -7.6324778 -12.7216015 -3.7518249 4.21154 16.36394 -14.138912 -3.6322904 -6.4967246 21.043701 5.7321854 8.734151 -5.117544 25.868706 -4.905758 6.191402 -20.65195 -1.6036581 -9.589946 13.559808 7.3873935	Luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate is a tricarboxylic acid trianion that is the tricarboxylate anion of luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid; major species at pH 7.3. It is a tricarboxylic acid trianion and a carbohydrate acid derivative anion. It is a conjugate base of a luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate(4-).
119058180	2.8607721 5.718175 1.6027515 -6.756477 -2.3053675 -5.2896743 -4.377375 2.842013 -7.4482155 5.803289 8.9603815 -6.7225456 2.9716566 0.16939041 -0.10119562 -3.8519797 2.257596 4.791489 -9.770648 1.2751012 -3.1766071 -2.9858649 -0.8438831 -10.288294 -4.355631 6.067269 2.2395704 10.770947 -4.6500177 -5.937867 -0.4069754 -6.1468616 -2.8097324 5.0747523 11.235807 6.7775435 -1.7663547 10.043757 -1.9345027 6.9311357 0.5898164 -9.362628 -1.428916 -1.7314068 -8.685623 2.5546813 -0.76284134 1.9801152 -2.6841762 4.708285 8.115838 4.5706015 7.211591 6.0020266 3.3157594 -5.4169807 0.52584743 0.123343036 0.6465473 -3.986188 -0.07402316 -9.71662 -0.21909088 11.480401 3.3666453 0.9155469 2.3249702 -0.62265867 4.1289115 -7.5164485 3.451754 -0.18342717 -4.991616 1.9886726 -2.8795915 2.0998507 -2.6302266 6.835298 3.508024 2.7587128 -5.1095505 -0.62921894 1.65074 8.478666 2.236408 -1.6967494 -0.1041914 1.7655792 10.044191 -6.747065 0.86804044 3.672591 6.716503 -2.3319502 -2.009945 -0.08024512 -0.41804752 0.8215929 1.6833384 4.7161446 4.650509 1.511901 -5.5047383 -2.2802706 -7.624392 4.8328857 -1.0116057 1.1104605 4.364699 6.7361064 -4.8897643 1.5465308 -10.290026 -3.14291 -0.39289033 0.9054297 -5.053135 5.5388675 5.8754754 9.14225 12.6102915 1.3234758 0.4491546 0.74636745 5.86845 -16.039312 7.8518405 12.52987 -4.104184 7.641298 10.557304 -7.59193 -4.298764 1.8330059 6.876438 -4.0444875 3.0409226 0.50316 12.508078 1.8628476 -4.187401 0.48346543 1.849684 5.535242 8.691357 -14.93084 -3.46217 8.945189 -7.301191 -0.45430812 -0.41388708 -1.9412904 -9.966252 2.5532677 -2.281639 1.7537043 2.1421678 8.316698 12.694264 -2.2037673 -10.493683 5.2641244 -1.6697581 -6.4988256 7.804718 0.02175454 2.688659 9.100009 -3.3677168 5.978719 0.4684348 7.0604005 -0.7863062 2.4477522 -0.9873426 0.53072613 11.091195 3.6987715 -7.8733363 -8.251431 1.6376466 1.9856511 -4.4734936 0.79926884 6.9233 2.9067008 -3.7925186 0.020391524 4.702067 8.288912 2.682163 11.763684 -0.7491896 -1.9599247 0.6659608 4.281369 4.719378 5.1847324 5.205919 1.6952399 -2.924472 1.6809552 3.1216338 1.7631459 2.8208535 -6.156706 1.1474752 -2.863841 2.771569 -1.2830486 -3.3144722 1.4053386 4.914724 -8.742592 2.9385865 -3.729149 -1.8399947 -5.0920787 6.599171 -3.6268768 -3.346838 7.8434057 -5.4126835 4.209336 -16.435133 3.545452 -5.8937936 -0.57042325 -5.6615663 5.868907 3.322713 2.0639262 -2.8302186 -4.9375973 3.4268866 -0.6265034 10.082474 -2.4483428 -5.794232 -3.8638165 -1.9938964 -1.1491241 1.7895406 -2.588732 2.076052 3.8934581 -1.6405644 0.18298027 -4.373167 9.863182 8.44032 0.78437364 -1.2689158 3.1398737 2.679076 -4.4340205 9.115679 -4.184497 -7.0897856 -4.443695 4.0383224 -5.1375313 -2.2767637 -3.1648645 2.8382626 2.6691914 5.0969863 -4.5104995 8.069854 -3.2915459 -4.94955 -2.2186956 0.77523077 3.2423825 0.23001224 11.4309225 -0.21690892 0.18063588 5.6201706 -5.2211866 -7.183705 4.1908717 -3.5666993 0.100152165 8.012044 6.029321 0.47306034 -3.2165022 6.6839547 6.535662 6.6992025 2.502079 5.385341 -1.9740424 2.7243361 -3.8474562 2.9469688 1.0743747 2.4573874 2.6723006	19-HETrE(1-) is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 19-HETrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 19-HETrE.
46173799	-1.8634237 7.4372277 -5.623147 -3.583464 -5.635619 -11.747339 -5.650708 2.6329896 3.1359787 3.8420722 8.177034 -12.907165 -1.840409 16.517157 5.1318755 -0.9809157 8.152153 -0.4571582 -21.41802 7.8888946 -6.4397497 -10.738182 -4.0568433 -6.869162 -3.7229645 -0.21350661 -0.14611645 15.596949 -2.21946 -7.6571937 2.2508528 -3.1305327 2.5947027 9.43863 9.17775 4.3596845 -2.0112226 4.262667 -1.5724972 -2.5779104 -5.013333 3.0516229 0.9905808 -9.216581 -0.21660261 -6.089038 8.649998 -3.6350713 3.0227613 11.39901 10.470911 -3.2377558 6.964391 5.5263968 2.1847677 1.9330136 -6.468266 -2.512895 -5.1983433 -1.798348 -2.1093686 -3.3982325 -4.500028 8.187 -4.4385133 -1.0242499 5.105729 8.820408 -2.3864648 2.4924166 1.3367288 2.0539663 -7.2269835 0.115224734 -0.38963905 -7.3646054 -14.052797 17.148394 12.285301 13.487229 -3.0228548 -5.004578 1.2097632 5.8521132 1.4950788 -4.034761 4.0939364 -5.7890825 16.625713 -9.113103 -2.8392346 -4.396377 -1.6997504 0.5184156 -2.8168728 5.4558997 4.928361 3.697724 -3.1372561 -1.4381512 1.4644703 -11.372995 -14.2333555 -0.6115005 11.023521 2.3080456 -1.8864043 -5.9709916 -1.5824058 4.086059 -6.996665 -3.621108 -3.3082874 -3.968002 13.190217 -6.0945616 1.0116951 1.2375236 8.038047 10.008597 7.024857 0.11232889 -10.729554 -2.7876987 11.525452 -16.255585 15.090147 7.176839 -6.6991305 6.2835355 7.8037305 0.8860456 -16.801603 5.265378 19.791811 6.581772 3.9000783 -1.6181495 8.209183 16.307064 -7.9012623 -2.3957415 -5.2283816 4.8327117 15.819175 -7.898619 -7.4947867 7.308796 -11.728995 1.0541933 10.947619 -3.7093291 -23.896141 4.62079 -2.3274884 -0.54445994 13.576797 4.5008817 3.194309 -11.860441 -8.953198 1.5024332 -10.187232 -3.577502 6.5306177 -5.5511465 21.3765 10.349703 -8.8438015 -7.060745 0.47775877 5.0466447 9.304619 -1.6430346 -2.0974324 -4.015317 7.959224 8.300667 -4.290925 4.5126457 1.0919611 1.2677222 -10.920911 -4.326042 3.1424537 -5.037176 -6.718191 5.2896013 0.8762266 1.124287 5.0291595 4.0803885 2.2809186 0.47830644 -5.5496097 -0.6120886 5.030273 -2.2886586 0.44642067 2.6743445 3.896786 -11.091833 4.3556085 9.949569 2.4773195 3.2768922 -0.9924391 -6.5112576 5.6894336 4.429428 2.7279005 7.4449706 -0.60058695 0.41723225 2.363692 5.0157743 1.2006656 3.6756825 -1.3758281 -4.645177 2.3033829 -13.5297985 -5.6456957 1.4945774 -11.504851 -6.104276 3.3474925 -4.438267 2.7279437 -5.1499815 7.7810373 11.002523 5.9007244 -3.5072217 -2.3335414 0.079630956 2.2310874 -0.22224459 -1.2895097 -6.4487906 -4.755899 -10.631449 -7.8138022 1.1429911 2.4045908 -3.5550609 5.687948 -2.0816612 -5.6804614 -3.6197653 7.2859387 9.365982 1.6337639 2.396958 -1.1736513 2.8296454 4.7510896 -9.40681 -0.7004936 -3.94796 -3.1008554 -7.505412 -8.708476 3.591415 -7.171892 1.017791 3.1235375 1.438285 5.045678 5.7952185 4.0401244 -5.995905 0.21565711 9.905864 15.707363 -0.91533273 6.08234 3.5860674 3.206215 -2.962429 -14.185686 -9.455332 -5.8012767 10.7577305 10.851624 -9.875853 -2.0234222 -2.3045137 13.661121 2.7122474 -0.12806244 -1.4957075 17.277918 -4.9781857 2.076567 -14.004648 3.918758 -2.5149224 1.0485018 9.93282	Jadomycin B is a jadomycin that is jadomycin A in which the phenolic hydroxy group at position 12 has been converted to the corresponding 2,6-dideoxy-alpha-L-ribo-hexopyranoside, isolated from Streptomyces venezuelae. It exists as a diastereoisomeric mixture consisting of both 3aS and 3aR isomers. It has a role as a bacterial metabolite, an apoptosis inducer, an Aurora kinase inhibitor, an antibacterial agent and an antineoplastic agent. It is a jadomycin, an organic heteropentacyclic compound and a glycoside. It derives from a jadomycin A.
179	-0.59441245 0.81033826 -0.18033458 -1.3324335 -2.2072027 -2.0280163 -0.30547005 0.05526501 -0.35912624 0.40954763 1.331562 -1.7404509 0.30637634 0.08801298 -0.22320119 -0.57622945 -0.33139145 -1.0531838 -2.8582122 0.8895798 -1.4155647 -1.9892308 -0.9045978 -1.5904884 -1.3966091 -0.45265192 0.827747 2.216093 -0.78483045 -1.6234541 0.40867743 -1.280425 -0.57060754 1.5902356 1.6665087 1.7400813 -0.37315765 0.8094549 -0.26359254 1.3749012 0.0027340949 0.92818546 -0.6003595 -0.8872109 -1.318654 -0.047157228 0.47958916 0.6259581 -0.053795956 1.8750043 1.988457 -0.068721786 0.35940439 1.1185404 1.3460526 0.17386316 1.0627661 0.23135152 -0.08605502 -1.0415401 -0.195429 -1.5856271 1.4574248 2.3948922 -1.67785 0.79775393 1.7506715 0.35118297 -0.16737007 0.43887916 0.37461734 2.0251079 -2.5127962 -0.2596364 -0.8309628 -0.4972737 -1.9314349 0.25514656 0.6844007 1.4867887 -1.5214528 -0.3116768 -0.4817586 1.2663194 1.1680713 -1.8065798 0.5424676 0.055430695 2.0666122 -0.04400765 -1.0593896 -0.4759074 -0.12631752 1.4300768 -0.2836604 1.5292982 0.87394 0.42868796 -0.8404795 -0.49856287 1.1329504 -0.56037444 -0.9302988 -1.0797608 -0.26890326 -0.68209934 -1.6190845 0.36001927 -0.43415695 0.79903185 -0.38927665 -1.6835345 -1.9789479 -0.068314806 0.32906267 -0.5446696 -0.15758562 1.6251934 0.58238655 1.2272896 -0.008592546 0.8207454 -0.37857655 0.20998663 0.085015684 -1.4961447 2.4506874 2.2396564 -0.42758697 0.63763213 1.9539478 0.5030404 -2.7818923 1.1041386 1.2726337 -0.5069685 -0.6571911 0.6846382 3.6151361 0.8631691 -1.1293538 -0.36670157 -1.3790483 1.3142593 1.9156834 -3.8987238 -0.5824528 0.71691567 -0.65488803 0.20694043 -0.74251145 -0.34856886 -2.873106 1.1992874 1.2628487 -0.5295408 1.0999293 1.1875912 1.640201 -1.1208619 -2.055818 0.4226885 -0.09211032 -1.9499048 -0.16104922 -0.42046517 2.1583605 1.3644086 -1.5964191 0.1457924 -0.2427647 2.6133523 0.40312016 0.6378115 -1.0944748 -0.8469492 2.4880774 3.1889668 -1.4133973 -2.593595 0.16127512 -0.2863542 -1.9484658 1.1189606 0.55823416 0.27519628 -1.4107096 1.029593 0.5347334 0.9693539 1.1811002 2.010795 0.91219336 -1.285758 0.73063713 -0.03415458 1.5160294 0.7473482 0.2931491 0.1512399 -0.6240777 0.45801088 0.72278214 1.6525409 -0.30744419 -0.17947263 0.7234888 0.27279478 1.1782715 0.6135432 1.1465154 -0.88670594 -0.26698527 -0.026058316 0.26860186 1.1823685 -0.9228518 0.17093441 0.99002135 0.17536485 -0.27843356 1.073839 -0.84748787 0.7749163 -2.3113134 0.5656297 -0.45924887 1.47979 -1.5250305 1.621757 0.77495205 1.4923332 -1.3959651 -1.0260867 1.6300125 -0.18051636 0.18974198 -0.53118384 -1.248996 -1.0021077 -0.18541023 1.3791299 0.9899339 -0.57049453 1.0262985 -0.2961438 -0.73794943 0.06649093 -1.3068005 -0.03656608 1.3226533 0.38044286 -0.115463965 0.9093918 -0.439736 -0.4891172 0.6023611 -0.11062887 0.31150398 0.7588081 0.24479912 -1.0820901 -0.87980235 -0.16744258 -0.23800148 1.2385381 1.0607753 0.40556076 1.4947054 -1.2151512 0.42036426 -1.017044 -0.34090167 0.8637103 1.5604075 0.052917227 -0.0066311955 -0.02136784 0.200667 -0.06104227 -1.8845558 0.9690184 -0.20465156 0.83940685 1.6796134 -0.4685497 -0.5206855 0.8843231 1.2767978 0.47873008 2.4054337 -0.07643587 1.7317609 -2.3976064 -1.0904547 -2.7600675 -0.9210448 -0.04629218 0.90432376 0.6847334	Acetoin is a methyl ketone that is butan-2-one substituted by a hydroxy group at position 3. It has a role as a metabolite. It is a methyl ketone and a secondary alpha-hydroxy ketone.
45266719	8.279997 17.907042 7.567808 -7.099987 2.8721066 -24.729767 -2.4954977 16.365158 6.537834 15.809534 16.246538 -11.536495 -1.6471275 6.7966385 5.406052 -11.136452 8.1237545 -1.9284031 -30.511482 12.036141 -22.967274 -19.420269 -18.339003 -17.219099 -18.142187 6.721796 5.5641875 18.473906 -9.079864 -15.279306 -3.019842 -2.7244132 3.6308715 16.822472 18.206503 8.7275915 5.8226266 18.183567 -0.5737509 8.193452 -14.638353 0.15138921 -2.5043788 -8.162355 -16.67476 2.125074 10.528968 -1.450039 -5.648625 6.669294 23.35679 -1.4301155 15.096233 10.376504 19.901583 -1.926708 3.8196485 -2.2205563 -9.627502 -11.878523 8.08677 -12.587214 9.298422 12.2206745 -3.6611183 -1.056453 9.258988 2.3006353 5.5775714 1.731732 1.0440614 9.255762 -21.279367 6.884204 -2.4973884 1.6993184 -19.003809 5.44218 6.598013 5.4772806 -8.193771 -11.711529 -1.4162837 6.4259844 3.5819604 -3.3688393 12.641907 11.240971 14.151464 -6.5614686 -5.1981015 -1.1622748 5.432252 4.5412483 -9.101883 1.9675082 16.090025 -1.1195121 4.709137 3.2081676 10.321476 8.275019 -9.4626255 -1.8214716 -3.220338 -4.6817822 -0.9524633 -1.0591309 8.865235 22.41891 -18.727156 -6.1245346 -12.481035 -3.2132227 15.239241 1.0850828 -2.4105966 -1.0658785 13.664708 11.742908 18.568548 -4.2835903 -24.72635 -2.259758 9.905538 -22.395931 28.522413 16.019697 -1.8438408 22.024855 12.483811 -0.37700376 -18.613808 18.224916 24.233377 3.1900127 8.465594 0.38531342 27.448326 14.618313 -2.0007522 -7.0623755 4.2638235 17.962492 27.682816 -23.625067 -4.465059 26.467678 -20.973457 3.2716913 14.443779 -0.2761253 -23.132261 1.5261345 -5.074467 5.2696395 17.552973 19.611973 22.068651 -9.688241 -13.592992 3.4978805 -20.811771 -11.605416 6.6901035 -13.303813 28.622562 12.986466 -19.47356 -1.6527185 7.556272 12.827397 11.724105 -6.2019157 2.9314618 -8.575733 24.111698 12.335461 1.8627393 -4.9284678 4.2701015 -1.9592457 -7.6684 -2.6330156 10.2350235 -0.95895815 -4.2616253 -1.3909459 3.365118 -0.3871094 16.28504 12.980721 3.5431898 -2.8000677 -7.4377093 6.643978 3.7384648 -4.7394123 -3.6914036 -2.045057 -11.234286 -11.852843 12.133278 18.959612 0.6171579 4.2578545 3.7874117 -2.5856934 14.4566 14.108711 4.161222 3.297219 -0.7605556 4.920746 0.37324864 11.318943 -6.099873 7.278155 13.950303 1.4973539 -1.0492465 -9.409246 -9.695241 7.6051345 -17.539238 -12.84921 -2.9891841 1.3198224 1.5575919 -3.1921816 -0.29743737 14.703402 -5.846628 -5.8599796 1.9773966 2.245121 18.772892 -5.548394 -1.5444522 -5.0602617 9.3999815 0.9012763 -2.300051 -7.7796063 13.398874 -1.4576032 3.4093056 -4.849779 -4.3412232 -2.135285 15.291798 10.115766 6.4309616 1.0812024 -4.511648 8.571123 4.9208937 -19.556911 -3.7984664 -3.3894637 -0.49336424 -7.0675764 -2.3696516 -4.04512 6.179853 -4.469608 5.8855505 4.1127086 10.983422 -6.292328 0.25753373 7.4491205 16.232738 1.718252 24.145727 2.7676582 -1.0988348 -13.052539 -2.2868917 3.3292594 0.6813124 -7.3019314 -11.655304 -0.9036741 13.84551 -10.666006 -0.9991162 -8.622846 8.537411 -4.190177 20.30817 0.27881396 16.571976 -8.147041 2.905523 -18.78181 -3.9217067 11.816996 8.9502 7.439869	(3S)-citramalyl-CoA(5-) is pentaanion of (3S)-citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a (3S)-citramalyl-CoA.
5702220	0.21209587 1.105446 -3.648293 -1.2786946 -1.3002292 -0.32618558 -2.65681 3.9191692 -4.213877 3.6000357 1.5690827 -5.8959208 -0.6898362 6.5723886 2.8184347 0.9012313 5.63826 -0.5507899 -8.580833 2.9935272 -5.9671097 -0.5058671 -3.2981768 -4.006076 -1.6950439 2.2302408 -2.705752 8.056531 1.3994073 -3.2959998 1.8644333 1.6463301 2.198301 4.7682996 5.3725443 -0.9600274 -1.4484906 2.5915053 0.52802235 -2.7241406 -4.131781 -1.4723651 1.2609683 -3.551642 -0.7765011 0.45099458 5.53643 -3.2569554 -1.1002293 3.859331 3.9081683 -2.8565094 2.711532 2.8109796 -0.18246152 1.8680193 -1.1288917 -0.76153654 -3.8466904 -2.0472798 -0.83602375 -0.43707693 0.7785054 2.1792579 -0.8705261 1.5389249 0.28748724 -0.7131695 -0.706535 2.1844926 0.011876702 1.5869373 -2.4543524 -0.31072772 -0.81976444 -1.9107264 0.39379108 6.0685983 9.210624 3.9664493 -1.8824105 -2.7103057 -2.1283412 2.9997673 2.6976395 -3.7051666 2.9858322 -1.4761347 9.268465 -2.9629762 1.5321174 -4.0167704 -2.6692164 -1.0993701 -1.3387569 4.612464 -2.3117073 -2.7281625 -0.7788714 0.7616093 0.7350297 -5.4236274 -6.272772 -1.4521289 3.0063472 1.7084521 -0.5866132 -2.0787108 -0.9068967 3.1844149 -5.698817 -0.29782563 -0.91795033 -0.36981434 6.8501496 -3.1526384 1.8416729 0.72741103 4.3360777 6.436294 1.7473791 -1.1254151 -5.5538864 -0.7073108 4.9264865 -6.462209 6.277577 3.9254537 -1.5325499 5.9151974 5.821873 -1.7318513 -10.717382 4.2134123 7.8428254 3.0404994 2.423556 -3.091284 3.8745167 4.1459904 -3.8827937 -0.37142667 0.61319643 3.7820425 3.761597 -2.301442 -2.8316858 6.078526 -5.873408 1.74677 2.2967741 -3.0076094 -9.422987 0.70410484 -1.4079473 -1.748214 5.4140925 -0.23537412 0.12156752 -3.14024 -0.62730074 -2.223438 -7.619012 -2.4450376 -0.32853913 -5.144596 6.7598877 4.6378775 1.4040811 -1.4452612 -1.8719656 -0.27731606 6.7578998 -3.1225297 3.857326 -2.9441466 -0.4159888 1.1903673 -4.6436043 1.4269664 3.9773433 0.0063715875 -1.8321584 -2.043314 5.5873914 -1.2398938 -1.6765448 2.114286 -0.8717463 1.2266765 6.2539816 1.0620934 2.4742727 -0.34703398 -5.480963 0.21547756 0.29352257 -2.2524078 -0.4591217 0.90948105 4.652441 -5.530203 5.4844112 1.0326461 2.6420465 1.2781152 -1.0741293 -1.0337636 0.026510974 4.4653025 -3.759336 6.2507963 1.4197571 2.274331 6.4324503 0.71363 0.3058319 0.95649844 -1.4624313 0.34294674 4.8463745 -8.2685375 -3.2223625 -0.7213781 -3.0829523 -2.191888 2.1963542 -5.8358636 1.4296737 -2.4402256 0.23646468 2.2294278 2.4821277 1.4620475 -0.048301578 2.8565133 -0.60748833 1.1646621 3.0051374 -0.51182604 0.7519245 -7.1804757 -3.5002985 2.7367449 -3.3559783 -0.26310346 3.7598135 1.8164549 -3.2189775 2.035074 3.2220922 2.840587 7.3318944 3.5320966 -3.0100918 3.3987062 3.5307376 -8.483337 2.4184253 -5.128706 -2.4042559 1.1607642 -2.7945492 1.3333161 -6.3962517 -0.8188852 -0.3639954 -0.20227952 4.020343 5.594442 0.64172876 -2.0885024 0.42496353 8.408255 10.335215 -6.2165475 -0.48582536 0.21639666 -2.4555411 -5.1376247 -7.3846846 -8.355717 -6.499902 1.3918225 2.0907671 -6.6307817 1.0430657 -4.2760215 3.4661222 0.2047234 0.64754766 -0.85401386 6.3498054 -3.5982335 1.8559035 -5.8240113 2.7894855 2.0448036 1.1235248 1.7174236	Bromhexine hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of bromhexine and hydrogen chloride. It is used as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has a role as a mucolytic. It contains a bromhexine(1+).
16655286	4.932957 23.540525 6.835933 -5.186137 -8.742044 -52.43712 -3.663899 -5.8460064 35.055973 20.753624 10.117384 -20.266756 -29.592184 40.124683 18.326916 -1.8951029 35.84493 -23.259058 -71.22213 35.576744 -18.721369 -51.58815 -37.627865 -8.138671 -37.91038 9.058599 1.6931638 37.06096 5.3751097 -21.314896 10.896457 -0.70616585 3.7234423 30.698723 61.57865 -3.837305 -13.626759 32.041855 -4.714299 -1.1564171 -39.054047 16.091412 16.508547 -1.9826012 -7.3606453 -4.617124 -0.8390649 12.723703 -7.7357 57.18398 27.076674 -20.07638 29.278744 0.6584262 39.30242 18.21737 -12.413382 36.086674 -12.641845 -2.72107 19.959372 -29.078917 -6.9260497 36.841377 -21.474941 -8.358321 12.376012 16.465939 3.3946977 -27.04127 -8.856799 11.549042 -33.997177 10.03072 9.939341 -22.788702 -44.5123 47.83307 4.617774 17.200611 -29.362215 -21.330872 -12.019792 19.979715 16.264462 -14.385315 21.668571 -4.4051704 33.483444 -14.4202795 3.0585015 -4.643181 -8.902512 9.83034 -7.9506435 -4.1737046 18.168917 10.59764 -5.816843 -16.791594 24.934624 -20.541933 -39.59587 0.57479125 33.515965 22.0139 -11.67966 -16.579975 -3.0983527 23.073042 -29.424429 23.345482 15.378445 -5.2319584 48.887573 -30.480627 -10.667027 10.151503 35.705128 28.086348 27.977287 14.757438 -31.684223 -14.699276 29.238699 -68.37636 51.944485 21.858809 -38.020954 28.104359 -1.9378947 8.452625 -43.793602 41.356567 64.725136 20.508238 19.004164 -5.9967914 46.260685 45.89105 -28.058048 0.09197803 10.462267 13.628217 52.111176 -24.790407 -29.817707 44.273697 -34.88656 4.5371504 13.37589 8.986602 -28.650492 11.580461 7.384393 14.697599 49.99312 29.497877 56.823765 -18.650867 -51.894936 7.051599 -24.898344 -3.5901213 -4.905126 -4.2657576 81.94029 22.982695 -36.077286 -8.850092 25.22104 37.844906 16.348118 -3.74158 -10.963948 -0.06720856 23.5276 35.577137 -10.634304 0.61482364 -34.818573 11.559475 -36.967625 -1.2013153 10.289798 -10.814792 -0.6323329 -18.587751 9.919402 -2.0910065 25.840548 19.764761 14.121956 7.376611 9.440273 17.448992 16.681131 -0.9463343 8.35028 10.039595 6.8456726 4.2850776 21.7127 47.11972 20.414515 6.601341 2.8041587 2.8583891 3.8500006 29.348059 5.8595486 -10.434174 -31.878517 -21.504723 -8.244866 22.152649 0.5636848 -3.884345 10.303306 -10.053406 3.242503 -12.842812 -7.695418 20.77067 -7.572764 -38.054405 -27.15117 10.970335 16.107018 18.3454 1.6024175 8.063788 14.454406 -1.2312998 -2.8716834 9.082708 31.495054 -1.9510871 -37.505737 -30.85031 -17.405285 -4.3405924 -11.52321 0.77936333 11.530956 2.582691 2.8011303 -6.5889034 -11.892756 -16.846272 8.789907 8.718079 -20.546574 15.588553 18.688574 35.304405 6.256538 -43.743267 -9.69216 12.057672 -33.177414 -9.783995 -2.2874565 -3.1023793 -1.2332064 -17.920488 20.019638 10.266117 30.530766 -6.429294 3.6232786 -2.951718 -2.8893878 18.237343 46.706955 30.815952 -6.0823965 -13.215963 11.414087 6.809649 -15.348638 -15.289737 1.425561 3.8936539 20.941027 -29.689253 -31.6554 -13.889158 42.019897 13.850784 15.950525 -16.693771 62.687294 2.1545708 2.2420175 -52.23296 -4.6370783 -18.922256 21.831036 18.210941	Gypsosaponin B is a triterpenoid saponin with gypsogenin as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a pentacyclic triterpenoid, an aldehyde, a triterpenoid saponin and a methyl ester. It derives from a gypsogenin. It derives from a hydride of an oleanane.
53468691	-0.37980705 2.5393806 -2.359523 -3.226397 -1.6383376 -4.281337 -3.2042677 4.2357183 -0.49890107 1.059013 3.2166839 -7.7869325 -0.15958133 7.7617903 2.7283638 -2.7806158 3.4883058 -1.0864954 -6.8728013 3.09401 -4.337203 -3.9942718 -1.0244092 -5.9638033 0.03272666 -0.016084898 -0.28268334 6.8211646 -3.6247325 -4.1457386 -0.2470985 -1.5645064 1.7650237 4.604727 2.5070467 5.1945453 0.27626163 3.1345506 -0.54098576 1.4135815 -0.47235104 0.57708 -0.36068606 -5.843342 -1.59272 -0.86242044 5.0762553 -1.354541 0.96609217 4.9623766 4.3439465 -0.55487543 2.075109 4.646481 0.16921279 -0.90918183 -1.3959187 -4.364511 -1.4696325 -1.1936276 -1.0839928 -4.4691114 0.32415253 3.6665008 -1.7334118 1.8903081 1.1681709 2.8771691 -0.07200658 0.33768496 1.8533579 0.77211595 -3.9215703 -0.9297997 -2.64435 -2.716594 -4.826985 5.9838257 5.3211923 6.276618 -0.2177043 -2.1749055 0.60585904 2.1292093 0.8131218 -1.3876113 -0.07762663 -0.45399848 5.9766517 -2.2798615 -2.31208 -2.1411808 0.4529035 -0.2064061 0.51045656 1.521888 0.62136096 0.8163288 -3.4516184 1.3511264 -0.9966703 -4.22122 -3.912362 -1.2781088 0.9717916 1.0523319 -0.10431244 -2.2388291 1.082556 0.50319624 -2.3054526 -0.9769622 -4.675032 -1.5635595 3.1003616 -2.898462 2.5359054 1.5456299 1.6948851 6.9964 3.4973686 1.2402554 -2.8761492 -1.2545071 3.7293534 -5.8292127 5.396679 4.2858114 -1.9784491 1.5999892 6.0367794 0.66744053 -6.557586 1.9232591 5.6406364 1.6065369 -2.2531426 -1.0423113 5.7355704 5.5720563 -3.928517 -1.6976976 -2.5214217 3.700315 6.1963997 -7.023847 -1.6760366 2.2134552 -5.2887287 0.63475597 3.3975112 -3.4551435 -9.613466 2.976518 -0.8544685 -1.4166888 2.9833777 2.4078398 2.6232088 -5.220256 -2.3825636 0.44127905 -1.1927587 -4.7620544 4.932209 -2.0827608 5.5921474 4.3761144 -2.9969523 -1.2545525 0.11275979 3.0644338 3.1125998 0.28594816 -0.933998 -2.0772207 4.866426 3.084466 -4.540345 -2.6534805 5.0565405 -1.400441 -4.76682 -0.69982535 2.5399234 0.760344 -5.084536 3.348463 0.852913 2.706132 5.661776 1.464153 -0.996989 -1.0438519 -2.9668071 -2.5312462 1.9727954 0.4836091 0.19920334 -1.2369407 -1.8168731 -3.539028 0.30815434 4.22377 -2.3174133 0.15918037 1.7964332 -1.9500713 4.4621563 2.0102117 -1.6457775 3.3005085 0.53330004 -0.90784925 2.4120815 0.6398273 -1.2760996 2.3528593 1.0314344 -2.2779527 -0.5584413 -3.5318904 -6.1400995 -1.152844 -6.5688157 0.32452872 3.8298771 -0.3817381 0.28415644 -1.8284719 2.860993 7.2519164 -0.033996433 -3.680984 0.088172525 -0.8662127 0.8695805 0.70463777 -0.32469982 -0.7057928 -0.08139928 -2.0733793 -2.3287172 -0.013388887 0.49957508 -1.8427393 3.3919117 0.87697995 -4.3644633 0.089548945 2.8366942 2.8757954 2.725103 -0.1048757 -2.8269584 -0.73962796 3.8299077 -1.9246573 0.3937884 -5.282226 0.6523881 -2.6366558 -3.4737825 3.4607708 -3.696654 1.9645886 0.009000823 -0.49389148 1.0207889 2.4293447 1.639551 -2.4429379 1.3273599 6.056836 6.8569374 -2.3568408 2.2258377 4.5006175 0.020148933 -1.3047516 -6.8333364 -2.4812288 -2.4125748 4.3458867 3.8127184 -1.8982236 1.1993505 0.2549535 4.4672475 0.35269758 3.2066324 1.5980477 5.00439 -4.054332 0.099869125 -5.1705832 0.7116581 -0.3122623 0.45790994 3.859261	Aspergillusene B is a sesquiterpenoid that is 1-benzofuran substituted by a methyl group at position 3, a 3-methylbutyl group at position 2 and a carboxy group at position 6. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of 1-benzofurans, a sesquiterpenoid and a monocarboxylic acid.
21597501	4.0204716 6.485021 1.9740095 -2.8139176 -0.06868203 -5.965391 0.35178888 4.9756546 1.3903488 4.4458046 6.8900776 -2.5634613 -0.29825217 2.2763486 1.3411058 -4.0149856 1.0758331 0.6080001 -7.106093 1.2990776 -4.274481 -5.5388117 -5.138118 -2.9174342 -5.4474764 0.17640337 -0.0073414147 6.0082617 -3.3913736 -3.2002213 -2.2316747 -0.7846448 0.49542 1.524571 6.7169037 3.046045 1.1607624 4.217926 -1.338391 -0.26895824 -2.6041923 0.28406823 -0.8155966 -4.877454 -3.8836637 2.9845777 3.3008485 -0.57720345 -1.7993757 -1.0829206 8.048635 -2.8774903 4.699618 3.4249861 5.5926113 -2.565722 -1.4453659 -1.9372184 -4.9748077 -3.6714106 3.0927448 -2.9784606 1.5275033 4.266965 -0.070065945 2.0245166 2.3262625 -1.8131565 4.4663186 -1.1020209 1.587101 3.534808 -6.5631766 1.4590503 -0.9040059 0.5004711 -6.2884903 1.8570734 0.9209693 -1.6562004 -2.0170896 -3.4166374 -2.2638178 -1.7047875 -0.50547016 -0.06791672 5.2512746 2.0781994 4.560559 -0.15743071 -0.983022 0.680825 2.900418 -0.6655463 -3.5247145 1.7655495 6.854249 -0.98154604 3.743358 -0.028299868 5.074683 2.2285435 -4.438959 -2.555511 -4.1110244 -1.1651626 -0.32440314 -2.0097551 4.182963 5.3243194 -4.8306856 -1.6101952 -2.5685585 0.05834113 5.21117 0.81335413 -2.5101445 -2.259475 3.6634576 2.8762963 6.7546067 -0.11019799 -6.2358027 1.9002352 1.8283534 -7.6890774 6.511438 6.1745076 0.79985297 5.7833753 2.2376938 0.78872514 -6.1819654 4.2149277 6.478608 1.0357827 5.5844455 0.71593577 8.883265 3.8222816 -0.9551972 -0.5888606 -2.0045526 3.8917818 6.4387274 -9.1648855 0.6617067 7.40079 -5.3458557 1.8909518 1.8872349 2.2592552 -8.128173 -1.2333975 2.169312 1.8617957 5.2555056 7.913987 6.184989 -1.743379 -4.2965956 2.582139 -5.319026 -3.0513568 1.834842 -3.4903476 4.686054 2.2699184 -6.88216 0.50039816 4.1416554 6.6632543 1.7950933 -2.016317 -3.1952443 -3.0406616 7.911277 4.4023943 4.0278916 -1.8862503 -2.238355 1.0146568 -3.9155383 -1.6112146 1.0560371 -0.46013916 1.2712555 -0.4604779 0.9452815 -0.37791124 0.9455785 7.62678 2.5831327 -0.5159331 -3.2085135 0.78880954 4.502613 -1.3733608 -3.5890574 0.93081254 -5.1228676 -2.004134 4.300986 6.1603284 2.5621524 2.0254436 0.3974595 0.23206103 4.0107102 5.081567 -1.7308831 -0.6616044 -1.7626985 -1.8984475 -1.3933347 -1.0724517 1.2412128 1.8927811 7.6197896 1.0699594 -2.2192109 0.87324786 -2.8936644 2.678985 -3.6754203 -2.3532681 -1.185219 0.1998921 -0.7686273 -0.3645303 -0.9043301 3.7254477 -1.0567734 -1.4303116 0.7653799 -1.495192 4.1837482 -4.1189976 -1.8749975 -3.1150262 1.9543742 1.1735826 0.0007985532 -4.195098 4.437992 0.76182055 -0.78511614 1.2982409 1.0815578 1.314902 1.6452062 0.0580738 1.733694 -0.49108797 1.0765154 0.6042671 -0.04607667 -4.981471 -1.0916724 -0.50443834 -0.31460968 -2.917748 0.8214927 -1.953175 3.234381 -0.37616718 0.60197663 0.8600086 1.8461555 -2.7369058 -0.9421895 2.6782906 4.5542197 -2.8878722 5.340916 4.8887725 0.54839534 -5.9797063 1.2913988 2.7859814 1.2298152 -1.3259947 -6.458048 -1.2534266 3.5174685 -3.7724571 0.6081954 -2.379815 2.4529483 0.97097135 4.9116406 1.1249142 2.783276 -1.2095406 1.6154196 -2.8124628 -3.8078997 3.574258 3.286014 3.8055801	(2E)-4-hydroxy-3-methylbut-2-enyl diphosphate(3-) is an organophosphate oxoanion that is the trianion of (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has a role as an epitope and a phosphoantigen. It is a conjugate base of a (2E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate.
71728425	3.6087706 13.43656 3.6648278 -3.2816608 -9.329599 -35.735474 -1.707293 -0.2157794 23.96444 18.423605 11.605798 -15.169716 -18.260876 29.370407 15.098311 -7.013399 28.316523 -14.425204 -52.459858 23.869146 -16.31333 -38.36264 -24.26831 -7.836859 -27.239082 3.8337843 1.217353 31.618666 -1.1369221 -16.031662 5.053624 -1.4662302 2.6608257 24.62392 39.796646 0.216866 -7.6930246 22.852262 -6.6465325 -1.3231115 -24.089108 11.454207 14.536111 -5.1272893 -7.2685375 -4.6475387 3.2857494 5.545303 -5.6413703 37.48293 19.554783 -13.1083765 24.390318 3.3001132 24.493826 17.596443 -11.249727 21.00847 -10.189971 -5.0559325 17.672081 -22.562656 -5.342869 28.293804 -14.581937 -7.0496154 13.006632 13.385268 4.8978744 -14.746002 -8.661164 6.030206 -24.343237 8.99686 6.750124 -16.094553 -29.278488 34.476143 7.2195187 13.879009 -16.658653 -11.743944 -6.016602 15.139185 10.073736 -11.778267 15.372685 -1.1050102 28.214966 -10.233782 3.5176122 -2.6657274 -6.785044 6.0247955 -5.372808 0.7871511 16.515516 9.099626 -3.946175 -7.8589463 13.793711 -13.602767 -27.621296 2.276797 22.574553 15.003258 -8.986447 -12.671385 -1.9372562 19.234926 -25.433035 15.652095 7.730082 -7.400808 31.208405 -17.178576 -7.1274886 3.9752207 22.201311 24.356117 19.761547 9.617733 -22.976713 -10.75902 19.975601 -47.656467 37.78666 15.265457 -23.177555 23.77375 2.8928804 2.7338462 -29.24603 28.254671 43.482388 14.878875 16.414795 -0.31649846 33.243362 31.00658 -23.376677 -0.8155612 4.9818454 9.3342 38.399292 -21.775835 -22.366175 31.103088 -24.536278 1.5500444 9.694716 0.14245503 -22.084564 8.753469 3.9930875 10.552898 32.18902 20.545822 38.07894 -11.747889 -32.6989 6.5123844 -20.231468 -3.1052985 -5.495358 -3.375297 58.29208 16.77458 -29.177607 -7.6467705 20.179478 28.572649 12.18153 -1.8320664 -8.314783 -4.064399 19.27434 28.540358 -8.428561 1.1808398 -20.115509 10.801973 -27.319885 -1.6477395 7.8340793 -4.939799 -3.8363187 -5.5394974 8.5145445 1.1554515 17.694117 15.497689 9.408052 5.0100923 10.046304 10.198547 14.272467 -3.074943 4.2706943 8.519376 2.4883802 -3.2539186 16.700455 34.19779 12.676088 6.0356545 2.5330443 0.16190748 4.8643823 21.102398 2.6471586 -5.1998773 -20.958027 -16.661598 -4.0304084 13.728898 -2.0184166 -1.617923 7.322099 -4.5080805 2.8267987 -12.038832 -7.444811 14.231584 -8.253461 -28.542978 -16.518045 9.402529 12.694631 12.860068 3.3632078 10.570323 10.864462 -1.0503998 -1.7082498 5.7138214 22.86496 -1.549618 -26.281954 -23.099768 -11.221971 -2.7373104 -8.564258 0.48837328 5.881548 1.7506987 4.581663 -5.262817 -11.216805 -13.14553 6.8563867 9.987174 -10.805175 10.875582 6.6661158 22.115213 4.618316 -28.515045 -5.215221 7.930327 -20.821495 -6.2565827 -2.3000615 -1.8382776 -0.9375867 -15.288094 12.399605 6.743145 19.85064 -4.0484886 4.4113245 -5.3935556 -2.1864648 16.974398 36.105644 17.390665 -5.311176 -5.7962174 7.9952283 1.1904167 -16.417328 -11.014273 -3.7457218 5.60801 18.158201 -22.293682 -22.664818 -8.345841 32.871826 12.793132 15.707062 -10.66685 47.586628 -0.55763274 0.6685658 -39.031628 -1.1333714 -7.933603 17.49341 14.450611	Holothurin A3(1-) is an organosulfate oxoanion obtained by the deprotonation of the sulfo group of holothurin A3 acid. It is a conjugate base of a holothurin A3 acid.
18097107	1.2593734 7.6305447 -4.8968463 -4.899557 1.2009184 -6.8641996 -8.915855 3.7602243 -6.763601 4.6895747 7.7651877 -7.1928487 0.24587427 7.8682737 2.8245788 -3.6000822 3.110915 1.4191574 -8.028267 5.438984 -6.7049274 -0.62179005 -3.5254872 -6.6490583 -1.074456 -1.7239987 0.35830015 8.287369 -4.2954645 -4.707099 -0.56755084 1.2563094 1.9491912 6.5543385 1.7856992 4.116542 1.7661641 1.7435042 0.31793836 -0.9073231 -2.9191933 4.1614165 5.851399 0.45280635 -4.224544 -1.3895853 10.372383 -5.8673058 -3.7592509 3.0583186 7.349175 1.610152 3.9362512 3.3605647 -3.4773343 1.3995703 -2.853469 -1.7166158 -6.7366767 -1.7206376 3.7434776 -0.821216 -0.53434026 3.0651069 -5.578946 3.6051388 -0.75390756 1.8478734 -0.71676815 1.6998265 0.71337885 2.790207 -3.6226401 -1.5697141 -2.474877 -2.8672152 -6.613308 9.070813 9.181169 8.603955 -0.77827096 -6.697761 0.16463609 4.833658 -0.24382168 -3.0997689 0.3511365 -1.4873276 11.82775 -4.2353816 -2.8778992 -8.2415285 -3.8393116 5.255775 -1.4523252 5.3388467 1.3509593 -3.3625977 -7.5302677 2.4256482 -3.6146739 -7.4176044 -8.793003 -1.2223499 5.2686214 0.62077564 -3.783454 -6.718789 -0.20634182 5.7962713 -7.6789737 -2.9093218 -3.861606 -3.8057387 8.988658 -5.8577147 4.8539705 3.6134217 1.2528536 10.267447 1.831778 -2.7076092 -6.2853646 -3.224627 11.413747 -7.52603 11.479729 5.6425037 0.56734484 4.757622 5.96141 1.568239 -12.147937 6.4447865 8.804192 1.1039292 0.7766692 -5.6110787 2.9818888 7.1770716 -2.8663478 -1.6412965 1.452476 5.689498 11.227382 -4.525048 -5.5267553 7.9974065 -6.932558 1.0759923 8.259474 -5.2395625 -8.123865 1.1475099 -1.3195145 -3.804762 3.5281856 0.31857044 3.1894126 -8.925221 -2.2089741 -1.9995475 -11.74974 -1.727744 2.2610748 -7.068835 12.637912 5.3067408 -3.5099676 -4.6088257 -1.0795114 -2.402995 9.081809 -0.9751115 3.2293355 -2.9343307 4.6343327 3.891594 -6.9952326 1.1015108 7.7257805 2.1595378 -5.266466 0.08666937 5.561096 1.0922747 -4.5095057 3.1359737 -2.7291572 0.07793349 12.862314 -0.9385711 3.3582063 -3.6467624 -5.77649 -3.2099838 3.4009216 -0.5476756 -0.77776116 -0.5758172 4.0143104 -11.916602 3.1466765 5.3303556 2.5527408 5.651097 2.2290385 -1.8307602 6.7562604 7.0017705 -1.2077073 6.7786765 1.935252 5.7404885 7.909901 4.389004 -1.4335128 -0.71706265 -4.7050242 -1.7289782 5.4082265 -10.765711 -8.854768 -5.652418 -6.2700024 -1.4511245 6.451031 -3.9172838 0.7715926 -0.32052845 -1.8206921 8.185213 2.2629633 -2.420943 -1.1842486 2.907699 -2.853152 1.6834382 1.2560326 -2.5829036 0.86580473 -8.37308 -5.8482347 -0.4572096 -4.8378778 -1.3197184 6.842358 0.9872189 -6.007422 2.8347368 4.027718 7.85988 7.270225 -0.23178081 -7.487712 2.4102511 5.5556593 -4.9483094 1.307237 -9.332773 -3.4090555 -2.7907124 -6.755791 5.757176 -8.169602 -2.5875134 -3.6684399 3.0132277 3.9628363 7.679378 1.6670951 -1.1572841 1.2162683 10.635107 12.771709 -7.5705004 2.043477 2.8743932 -0.53086424 -2.372094 -10.48669 -7.838717 -4.440747 8.125795 4.3101735 -5.8059373 4.747926 -1.9283595 6.242252 -1.2886263 5.3624687 -2.4148939 9.231465 -2.4847167 0.61825067 -7.8792887 0.15803885 1.5543787 0.88679636 4.2111354	N-(4-{[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(1,3-benzothiazol-2-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent.
11218768	2.5688503 4.3025374 -2.175265 -4.353823 -2.0248842 -6.9841385 -2.1649933 2.4084358 -2.1333783 1.5417548 2.0347846 -6.397231 -1.2047224 -0.84974 -2.3241231 -1.9346755 2.65953 0.61387587 -3.800498 4.5386653 -4.0047126 -2.0208426 -4.9824424 -5.261045 -1.8854038 1.6201043 1.8505038 4.657401 -3.242714 -3.574899 -0.0024804473 0.2326355 1.4765171 5.319502 3.575456 1.4205948 -0.06146377 2.624579 1.2264358 4.408058 -3.992533 0.7181511 2.0789812 0.95892847 -5.3310723 1.3068569 -0.20417695 -0.055693388 -2.070593 2.045899 2.7419376 0.8945676 -0.573331 2.085457 1.2164991 1.3574145 0.68667334 0.52813166 -1.3402585 -1.7307687 1.0581479 -4.1961365 2.5822165 5.311214 -4.2359076 2.2881556 1.2291292 2.033819 1.2336451 1.4029652 1.3167267 3.771589 -4.187891 -0.9241492 -1.3618958 -2.7155097 -2.6715384 3.0909896 1.7115918 4.8692145 -5.1794357 -4.5527296 -1.4248147 5.445251 3.764632 -4.9754734 -0.25984287 2.0838873 5.297093 -1.9471524 -0.27059308 0.15975729 -1.7213845 4.140257 -1.8342887 2.5104303 -1.1057405 -1.7522056 -2.5839133 0.029857546 1.7440602 -1.8220663 -4.892238 -2.1949883 -0.09761372 -0.15468374 -3.8164108 -1.9054009 -2.3008544 4.3045 -1.7616793 -0.8905853 -2.0320957 1.3526957 2.7459412 -3.6640754 1.3575176 3.1988888 3.2739162 4.770127 0.4783775 0.71797156 -3.7193532 -0.45911852 1.9182906 -4.280155 7.003719 5.1961555 -0.855139 1.2775687 4.6578526 1.3261609 -5.775573 4.5311003 5.976642 -0.32598436 0.94753855 1.7720983 8.329795 1.25364 -0.9759719 -0.73099333 2.3897147 4.205877 5.538243 -6.0654144 -4.0528173 6.0955234 -2.6243503 2.1855407 0.94796073 -0.39655566 -2.96774 0.2106955 -0.19766603 1.023915 5.1827445 3.749773 4.920077 -1.3038121 -7.449206 -0.3993277 -4.4038224 -3.1730886 -1.8749546 -6.472482 10.047937 3.3423653 -2.9762037 -0.5933908 -2.0804791 1.4046704 3.2527313 0.36447132 -0.79388785 -0.7571471 5.435341 5.811145 -5.6486306 -4.4018703 3.6838894 -0.89205605 -5.1107965 1.4783123 4.720732 1.9135975 -1.4630734 -0.5243895 1.3369563 3.7563438 6.468255 3.8207698 3.24502 -3.316334 -3.5280035 1.4882848 2.3135877 1.3475957 1.6079673 -0.5098466 -1.7361457 -0.9742367 1.36638 3.6259768 0.5612572 0.55957144 3.8964744 1.842845 1.7412161 5.039097 2.2127583 -0.18933156 -0.8650173 -0.81327695 4.097478 1.0153313 -3.2740388 -4.0227356 2.0654624 0.80021596 1.582871 0.8734057 -3.6320484 1.079947 -5.442197 -1.0751336 -3.4756975 1.7708106 -4.5207934 3.7515068 -0.7645437 0.49785146 -3.3509212 -1.4005635 2.3989997 3.0168283 2.9881372 0.5042763 -1.2154664 -1.4786144 0.2969056 -1.7852502 -3.289941 0.8870114 -1.960169 -3.8538246 -0.12006873 0.5113428 -4.4281316 0.15979913 6.8918414 2.2644877 -0.44121012 1.2833415 -1.3048389 2.6013093 4.7366962 -4.4817934 0.8412657 -1.9059198 -1.7050567 -3.4103198 -1.1842598 0.27573916 -0.1553373 -0.35094467 2.1337233 0.22014484 4.656398 -1.0637231 -2.5121248 0.7001942 2.5432308 3.5310383 4.8165183 -1.0164329 -2.737836 -2.4067545 -4.468029 -2.5134137 -5.3075304 -0.4539066 0.49633893 -0.87363887 2.450334 -3.1760147 -0.23738155 -0.72056764 3.3681073 -1.150149 6.396893 -2.8622618 5.0315905 -1.8769783 -1.9710965 -6.530232 0.8277281 -1.4846022 3.4754863 3.4055514	Glu-Pro is a dipeptide composed of L-glutamic acid and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-proline.
10108584	-0.48755896 6.1395035 -0.53608143 -4.7631383 -2.0171397 -10.992819 -4.044415 2.6779497 -4.1422086 1.8959863 8.652374 -7.6988363 3.5412016 2.944113 2.3077598 -1.1046766 1.2767053 0.6544384 -10.795615 5.630571 -4.4579167 -5.7147064 0.5451429 -8.279714 -2.2918913 -0.5690484 2.8483129 7.353844 -3.6218305 -5.1662593 -1.1400509 -3.1881206 1.3041365 4.153321 3.2660363 5.389836 1.6297023 3.6319253 0.91860545 4.530377 -3.5180686 2.3325872 -0.1401264 -3.8964036 -3.3000498 -0.11748937 3.30547 -0.7019041 -2.6160512 4.1051626 7.2180142 2.8040617 -0.85722864 2.6956167 1.4992225 0.22845307 -2.5526571 0.25274003 -0.054590635 -1.0081704 -2.395474 -2.2092729 0.700606 4.0627766 -3.3335483 3.3908305 2.8377361 0.6362394 1.1670467 0.18919076 3.8641496 4.1192164 -3.889678 1.1884712 -3.8645854 -3.3821135 -7.411425 4.946173 3.867462 7.142002 -2.1652122 -4.420163 -0.71483386 1.9942471 1.091347 -4.4552836 -3.329809 1.0038135 6.672951 -1.3966916 -0.2646352 -5.194068 0.7939661 3.8715677 -0.186775 0.8777703 1.8409506 -2.1784024 -7.4590397 -0.060874697 2.6217227 -2.2983878 -5.5203223 -4.086494 0.7683945 0.0152051 -3.2542453 -2.0528219 0.46313453 0.8580475 -1.6897223 -4.7553854 -4.878448 -1.9939834 4.13018 -1.8548497 0.85165286 4.4208927 1.7423823 5.0839133 1.9310119 -0.68895906 -3.1246262 -3.3570845 4.6375017 -5.6383247 6.2488184 8.689603 -2.7991433 0.61965835 3.5218527 1.0362777 -7.7178135 1.684961 6.671649 2.1152549 -1.9747483 -3.475114 7.8086133 2.8479395 -0.91428137 0.83963186 -0.49080628 3.6540713 10.448655 -10.455672 -2.7470098 3.0685728 -2.0664022 0.8076477 3.916149 -2.891794 -8.747446 2.2203546 1.1097519 2.1638317 4.701507 1.9942461 4.0287843 -4.8833246 -5.006443 1.094905 0.59343994 -3.7585366 3.7375903 -3.0221033 10.864742 5.112002 -3.6314197 -1.8915324 -0.6877258 4.719606 4.340088 1.1116474 -0.255185 -0.8254049 8.7598715 2.9765494 -5.9673395 -3.3113563 4.9386463 -3.7175376 -9.801792 0.14860027 3.1840553 1.1395625 -6.175796 -0.02857764 0.32215637 1.434985 6.91562 3.5273564 3.8110974 -2.4149709 -1.8318977 1.1726661 7.2285585 0.35507777 0.3449176 -1.3641078 -2.2691746 -2.8519895 2.1574605 3.2339485 0.6312417 -1.8533896 2.3863435 -1.765823 6.7131042 2.055534 0.930583 2.449637 2.0822272 -0.41578203 4.723785 1.3521979 -4.153393 -1.1892846 3.7706275 -2.176349 0.036513522 0.07063246 -7.171386 1.8384618 -7.6921554 1.7154496 -0.4254341 3.1170123 -2.2841496 1.4043909 3.9480827 8.429199 -1.6358284 -1.9888968 -1.1124995 -1.670051 -0.3587342 -0.822777 -4.0116878 -2.8796835 -0.7202813 -0.9683049 -0.9503304 -0.1287758 1.8520904 -2.5965066 -1.6916008 -0.8408977 -4.4467354 1.9764085 4.377681 5.0988483 -1.3040705 2.104902 -2.961702 -0.90704876 4.3195205 -3.290357 0.1767905 -1.9121872 0.4401442 -5.6842585 -3.4223204 -0.652096 -4.169016 1.0662276 3.7913334 0.5018567 2.6252217 -1.6917815 0.88553053 -1.8200471 0.32021624 6.9187007 6.098337 1.4473742 0.31039742 1.2203083 -0.20383033 -0.79647344 -6.556167 -1.5062788 -1.0888885 4.4719415 4.1768684 -1.2116596 3.104704 -0.9025517 3.7717586 1.9537756 4.4362054 -1.411318 4.9587054 -3.9151554 -0.4651962 -5.801671 0.51366824 -1.5010562 4.7906165 3.646609	P-coutaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of a 4-coumaric acid with one of the hydroxy groups of tartaric acid. It is a cinnamate ester, a dicarboxylic acid, a member of phenols and a tetraric acid derivative. It derives from a 4-coumaric acid.
90657899	2.5113475 3.1359031 1.3255575 -6.515035 1.0686921 -4.490923 -1.8343122 5.4961157 -4.833949 3.0125356 4.080525 -8.112043 0.061501883 -3.0908294 -2.4297802 -4.5048594 -2.0846064 3.2951634 -6.5673366 -0.27597848 -6.2105403 -4.2827206 -0.754554 -11.346486 -1.8845625 6.6703286 1.4905132 6.490321 -4.797825 -5.301898 -0.29235005 -5.187583 -0.8108139 5.7731767 5.237806 4.9354606 -3.7464983 11.370458 -2.5128255 7.6517596 -2.8080769 -7.469485 0.005181808 -1.4449898 -8.688555 0.6197964 -2.5502625 2.6107144 -0.80092067 5.647185 5.874929 2.986233 4.872872 5.3329597 4.17512 -5.3214417 2.8949838 -1.635836 0.2769095 -2.325088 -1.1573789 -9.537922 1.8699418 9.968408 5.235377 0.48813406 0.0013471246 -2.0313435 2.6503727 -1.6450962 0.48460066 -0.6407823 -4.4659038 4.3469276 -3.115671 0.3031628 -0.5435653 4.112921 0.882292 1.2727464 -6.0225782 -2.7061763 0.57726264 5.011167 2.0681808 -1.3020614 3.1460288 3.8333716 9.028733 -3.5701718 1.5118158 5.9416227 3.4647279 -1.0587541 0.42928383 0.058282644 0.6253662 -0.48388126 3.6500978 5.6655354 4.683113 3.7354245 -4.673582 -1.9275315 -7.241036 4.461603 0.32562274 1.6144433 2.487128 7.588231 -4.3062716 3.9729912 -7.1362214 -1.0715818 1.4093862 -1.1928599 -0.20907962 2.957476 5.1564107 7.5888343 9.791193 3.0419703 -6.249131 -0.9512733 1.6442438 -10.2931595 5.471835 8.972948 0.25220168 3.8448122 10.03493 -5.6789756 -3.910901 3.1445599 5.203159 -2.2915428 3.4507287 2.226277 12.250534 -1.6259763 -5.896885 0.6806404 0.21333274 5.472664 9.056185 -12.310784 -3.398174 7.971699 -5.640617 2.0706236 2.1030715 -0.14766017 -6.6791735 2.2421453 -3.8408186 2.3649635 5.9326925 8.348767 11.147645 0.105815314 -8.858632 2.2539806 -4.275417 -6.8623424 6.0942984 -0.53939825 5.088375 6.848972 -4.306028 6.1798196 2.7980118 7.564018 -1.1532766 0.8379972 -1.9637884 -1.0410773 10.917742 5.0706224 -9.452768 -12.33148 2.4669743 1.0875753 -4.5308275 1.9010195 6.2061105 3.5598097 -2.6457257 1.4102023 4.757381 8.369953 2.6801882 11.284644 -3.392434 -0.21173134 -1.9761076 1.4963392 1.0224057 5.88241 3.6808279 0.51288 -6.136607 -0.8083194 3.0987146 4.0869546 1.3758324 -6.8638825 0.9125009 0.5281161 0.91397464 1.6803873 -3.1243877 -0.6822201 3.560409 -7.401883 0.57498676 -1.5092212 -6.9159937 -2.4351826 6.754301 -3.1992981 -2.6470206 4.538492 -4.0931473 4.3872623 -15.79203 1.0838848 -3.523837 1.119877 -6.218751 5.86672 -0.4295656 1.68419 -5.020855 -4.470233 2.147152 -0.0014244597 9.84668 -0.23858672 -3.1251984 1.023314 0.008354694 -2.363767 2.3865469 -2.4184716 4.451001 2.0785234 1.6783333 -1.4498994 -3.9599779 5.2366257 6.0156965 -0.20425531 -1.3774693 2.9202673 0.2676646 -2.298001 6.091524 -5.7749844 -5.362335 -3.5680661 2.1397266 -5.110438 0.044950977 -3.4349542 4.508083 1.2455561 0.5445317 -5.7755103 7.013898 -3.0559177 -3.941625 -3.0200543 2.223939 2.9920604 1.8280836 8.000252 -2.2814507 -3.3280795 4.543382 -3.6798737 -5.2591915 -0.83341 -2.202299 -2.6035447 7.817934 2.5982437 1.0952308 -0.7445795 5.2515783 3.6521316 8.114467 2.8424854 5.589038 -1.2240684 1.6061143 -8.114925 4.127821 -0.014936373 4.4825935 4.9382644	9-hydroxyoctadecanoate is a hydroxy saturated fatty acid anion that is the conjugate base of 9-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-hydroxyoctadecanoic acid.
441688	-4.6751485 9.20059 3.8015075 -3.498588 1.6917818 -25.91884 -5.0501695 0.93994105 8.972452 3.4053955 6.8959465 -13.64515 -7.3874445 19.296186 13.20403 -0.8128599 9.798485 -6.604252 -32.91577 14.721553 -7.786651 -17.712612 -5.91761 -11.96344 -5.205338 2.6238728 0.3117798 12.445339 -0.77781415 -5.3333216 1.795541 -1.0399393 8.089132 9.949106 13.677938 3.513619 -3.8954916 9.7003975 3.3823357 -2.9379478 -12.065169 3.196949 -2.7452903 -6.3407574 2.0802658 -1.269964 7.7653937 0.946885 2.2478528 24.899 11.3803005 -1.8200294 10.370338 3.9297674 10.2451725 3.294889 -10.463947 3.9833815 -5.187179 -2.4995475 -1.7635702 -9.146628 -2.7384605 5.3172297 -4.2746806 -2.7150488 3.2700765 4.6502213 -4.2935176 -2.8219814 5.522263 3.4330633 -6.6396103 5.0802107 -2.6177807 -9.223353 -19.820683 20.98971 7.7401657 8.295057 -3.673473 -11.023894 -4.0740185 1.2127353 5.1777205 -2.4549954 6.926616 -1.1825597 16.210337 -7.9643316 -1.3761779 -9.767841 -1.304775 0.5781817 3.111164 -3.079106 8.525633 4.3835945 -6.250123 -1.480535 8.490159 -8.524546 -19.128618 -2.979947 14.028092 4.983454 -1.023687 -1.2850296 5.671197 -0.08765742 -10.571661 3.278048 1.7866727 -3.2674115 21.6506 -13.475553 -2.5841973 2.7441592 11.579233 13.746967 13.540492 2.342496 -16.184755 -5.4073315 12.722221 -22.932985 15.614255 13.44075 -16.477432 6.921579 0.50912845 4.6940527 -17.2439 9.893657 29.418245 11.292765 2.9066367 -9.219302 16.225828 18.377121 -11.377929 -1.6745467 1.9208257 7.67071 29.769361 -13.2431 -8.311102 11.984374 -16.332514 4.116972 18.421293 -0.5926456 -22.74463 5.3531632 -4.9505115 10.556325 21.094177 8.125279 14.11201 -12.519851 -16.122387 1.7760034 -7.279144 -4.2768245 14.778632 -4.5972733 33.648502 9.091257 -7.355646 -4.6572843 5.730244 10.952012 14.352024 -6.0360537 0.87467384 1.2551868 14.399203 9.789339 -6.881416 3.0635788 -5.299947 -1.0173341 -18.04599 -4.0397735 5.819014 -5.6428843 -2.001951 -4.501228 0.8979175 0.9601866 10.815744 2.6029353 2.7132535 6.6720715 -7.951552 5.9997554 5.2020264 -1.7987655 -0.43043727 -1.8450257 4.899792 -9.643448 7.8653984 11.404762 3.3589263 -1.8944521 -6.094067 -0.77901745 4.9960957 8.911936 -0.10807183 5.4673405 -7.0976987 -3.0948253 0.16905387 7.1313863 -2.8348525 5.8701077 3.9325418 -10.327221 0.6705775 -10.679671 -5.7053514 5.594735 -8.211428 -10.157651 0.08019846 -1.7456019 6.161498 -2.8199573 4.5810094 11.385742 5.9289117 -0.045419708 -7.6505823 -0.9729011 6.587731 2.0417237 -10.948509 -6.868108 -2.4306092 -9.384908 -5.9927316 -0.56271917 10.011235 1.0053424 3.1360683 -6.6829977 -4.1720495 1.0390443 2.6626463 9.772468 -1.7516532 6.46321 2.3644395 6.905082 2.4039168 -18.452757 -4.23643 -3.4567542 -7.2764325 -9.97888 -2.0066116 4.934836 -7.303052 -3.3970485 5.116079 3.7800734 6.867977 4.7026715 4.3909216 -2.4163165 -1.1305536 13.125444 22.307833 10.6213 4.00328 0.3861648 8.687977 4.4045134 -6.6951118 -10.873512 -3.6499014 5.6242304 14.363984 -12.2976675 -0.11426243 -5.0803394 17.416168 4.934884 2.6299508 -2.8481002 21.266651 -3.1712048 6.839434 -14.94235 1.9036592 -6.8678923 9.442934 6.669919	Cyanin is an anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 5. It has a role as a plant metabolite. It is an anthocyanin cation and a beta-D-glucoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanin betaine.
145864751	6.60714 7.4588237 0.24123672 -4.0631804 -6.352007 -9.875715 -5.389411 -2.084613 6.6467385 9.648919 7.3879986 -5.4670672 -5.253584 11.347023 2.402104 3.8778284 15.622435 -2.8625717 -14.857928 8.359675 -3.9952235 -14.4197445 -12.252824 0.6202932 -9.875444 1.4813973 0.8696318 14.444228 1.0387422 -6.1815877 3.5329833 -0.4669364 -0.3111483 7.710453 14.40538 -1.1949844 -2.679455 8.695777 -6.839197 -1.7313231 -10.817709 4.739596 13.339879 -1.2863874 -0.04601997 -1.6449587 2.0347815 -0.230963 -4.9802046 7.8634796 7.0065475 -7.439542 5.702716 -2.2456675 3.7502315 10.263424 -3.446318 11.577707 -3.140538 -0.7220304 9.73772 -8.008332 -4.250835 15.9989195 -4.29973 -6.024777 3.6751056 6.148981 0.9864008 -5.6492143 -6.263739 2.603211 -6.879133 1.1087158 7.2595553 -4.48909 -4.4321184 13.147299 4.7227674 4.616928 -4.8318458 -3.8002484 -0.6955236 9.178091 1.755746 -8.480672 7.2524214 -4.4613404 13.766479 -5.9461923 6.200568 -1.575429 -5.441646 0.94156337 -5.5813074 6.0265594 -0.5493332 2.149834 -5.5347824 -3.8493161 3.9951577 -9.5344095 -12.294698 -0.7187059 12.843274 6.015325 -7.5619955 -6.8781085 -5.7846823 9.947528 -9.206261 4.04517 9.971061 -1.2681458 16.145786 -8.784427 -2.5050964 0.23344287 7.614589 7.9731297 2.967238 4.253788 -8.316242 -2.2643359 10.259662 -14.127218 9.720394 7.0508327 -7.258056 9.906435 -0.531094 4.4752827 -14.267942 5.641038 16.60262 4.4833612 8.646243 2.0130448 11.595474 10.410055 -5.681076 -0.03115192 1.2832663 3.5962858 2.8584318 -5.792191 -9.790715 8.323321 -6.5045877 0.52791435 -1.6020613 1.6898295 -8.746666 2.1763914 3.8156877 1.1800084 11.023219 5.5300035 8.400467 -5.2187004 -9.969649 -0.42776316 -9.00415 -3.0413876 -11.522601 -2.7494328 18.18901 3.8138137 -9.815745 -5.0242476 0.95953697 6.751041 4.228272 -1.3541951 -5.0686693 -1.0525794 3.980024 11.087993 -2.6808567 5.507023 -7.783923 3.1991704 -12.936702 1.6253672 5.0105453 -0.5632892 -0.4356098 -1.204035 2.4634867 1.1551983 8.974889 6.96399 4.7027426 -4.5729437 3.5762775 5.7598476 10.5442 -0.24024105 2.7350318 4.9262376 5.068608 2.3415678 5.854632 10.386341 9.000581 4.4939303 4.51085 -1.244934 2.9142017 8.753917 3.5014896 -2.1981764 -7.404009 -8.572413 2.3506393 4.1648874 1.9289503 -3.8833506 -0.91650295 1.3139174 4.1685753 -7.760135 -2.859346 2.4206357 -0.8780239 -10.728724 -5.2603483 2.3370543 1.9670764 4.5313897 1.1851281 -1.6239169 5.6680193 2.0211086 -1.2263674 4.0370116 3.1259265 2.3728786 -6.149304 -10.779151 -5.235624 -3.4656196 -8.036917 3.7184193 -2.2213042 -2.959117 -2.2525427 5.1188803 -2.7536569 -6.6382704 5.067905 1.5009111 -4.4755096 5.2340884 1.5289062 7.6607165 4.523273 -6.378773 -0.106102064 3.4827783 -9.537733 -0.666088 -2.8985558 1.197866 -5.1862097 -7.228033 2.5304618 -2.6023402 6.323985 -1.9531914 0.4967583 -0.87426484 -5.4867 7.3258605 11.47466 1.9411772 -2.6824365 -2.079751 -4.5445004 -4.7599916 -10.004046 -5.5552287 -0.8961793 2.5179436 0.9215821 -11.356544 -13.166428 -2.735424 12.830949 5.4074183 2.3099358 -6.7656837 18.801483 1.8176692 -4.3002763 -15.913701 2.7243857 -5.0144615 5.7656975 8.2405815	Dihydroouabagenin is a hexahydroxy steroidal lactone that is the 20,22-dihydro derivative of ouabagenin. It is a 1-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid, a 19-hydroxy steroid, a 3beta-hydroxy steroid and a 5beta-hydroxy steroid. It derives from an ouabagenin.
443773	-3.1695626 4.610994 -4.066206 -1.4893425 -1.0857714 -7.36691 -7.8143835 -0.5388629 -0.26995432 2.012837 6.848145 -7.8202796 -0.14567712 16.484058 6.9443173 -0.37755996 7.9175076 1.135121 -14.20216 6.9411316 -3.4657278 -4.318158 2.1507366 -6.092647 0.21611951 0.22670925 -2.6789408 11.705222 -2.2113917 -3.317275 1.7339668 -0.4157978 5.3417287 6.005003 2.920334 4.006648 -0.15267092 2.966867 -1.3009131 -3.0442455 -0.16120708 4.0093384 -0.16168416 -9.352209 3.0013144 -6.8639884 8.971736 -5.9963098 3.85427 6.112698 5.9013925 -3.7703476 4.9581776 3.8789492 -1.1627133 2.387974 -5.452064 -5.0697675 -5.869707 -1.654402 -3.5525138 -0.65600806 -3.5315897 4.708845 -1.6941872 -2.7349558 -0.17541215 4.7633724 -1.5551124 3.4290981 1.0889798 1.879982 -2.9930263 -0.95908105 -1.101638 -4.829788 -9.220447 11.558131 10.86807 11.384387 -0.4907797 -4.126737 0.252028 2.139621 0.41497815 -2.4194703 -0.81713164 -6.5130615 11.898012 -4.99302 -3.6244469 -5.122894 -0.70669734 0.73905 2.153843 4.6816263 0.15461195 2.5400584 -3.2579045 -0.7844012 -0.6202396 -11.021395 -8.302649 -1.8339201 7.596714 3.0125265 -0.3701151 -8.721799 1.5791277 1.4699116 -4.5414667 -3.0153062 -4.489997 -2.976073 10.615731 -5.968387 4.5389786 0.40478408 2.7420328 6.2924776 4.618778 1.5179543 -4.8155527 -1.183296 10.98697 -11.04982 9.325729 4.0917196 -5.257572 4.826354 4.8599267 1.4233332 -11.605318 2.9325025 12.202542 5.812963 -0.9434909 -2.4974117 3.5664206 11.259343 -6.0165973 -2.918481 -3.9757257 4.123267 10.161188 -6.707204 -3.2834504 2.5316534 -8.639967 3.4475203 8.290496 -4.38534 -18.136791 4.384687 -3.490407 1.0081668 7.485214 0.5746542 0.9684294 -10.895333 -5.375193 0.79994154 -4.8931675 -2.5752454 8.068256 -4.6191754 12.038966 8.646382 -4.0635233 -4.5283947 -0.09501423 3.080046 5.98122 -1.5727922 2.1081703 -3.7612133 3.4376142 4.7262597 -5.125949 2.2440171 6.3948307 -0.7045483 -6.9588213 -4.35182 5.028338 -5.284625 -8.205667 4.897666 0.065869406 2.1869502 4.5279922 -1.002849 1.0121973 -1.5564297 -6.0714154 -1.7800305 2.5868006 -4.453926 -0.20403998 0.14606065 5.121364 -8.671214 3.9718323 4.437229 1.4213067 1.8587722 -2.2945013 -2.1475196 5.447995 2.7860794 -1.8145205 7.688772 0.305929 -0.22584164 4.78521 2.7685127 0.46422428 5.7395954 -2.1661873 -3.837588 4.5512915 -10.788811 -4.952774 -2.7278576 -7.812827 -3.7822423 6.716891 -3.949117 1.7028555 -5.1375895 5.325101 10.966773 2.1669867 -3.1896443 -3.3511813 0.6829466 -2.416581 0.99887526 0.081732176 -2.8989742 0.19117817 -7.576732 -4.583807 -0.009319015 -0.2222894 -2.600105 4.946457 -0.04978393 -2.0092816 0.121576175 0.8654222 6.7642503 5.4449606 0.9610296 -3.2987173 -0.48360932 3.8173656 -7.1352963 1.7428954 -6.444301 -3.0778766 -4.179406 -8.567234 4.094702 -9.259946 0.030408084 -2.0771253 0.5962227 1.3791549 6.2046094 3.275909 -5.0824637 0.34559977 10.377372 10.51683 -6.2575645 4.959266 5.40066 1.4733105 -2.9281943 -13.5982485 -8.894169 -8.82469 9.145028 5.9836583 -7.6618066 3.8209467 -0.25836796 9.554831 0.4554506 -0.42760128 -0.24377264 10.919622 -4.522893 1.0600263 -6.7201076 1.004703 -1.6226753 1.6877788 7.2063375	Dioncophylline A is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 4,5-dimethoxy-2-methylnaphthalen-1-yl group. It is a naphthylisoquinoline alkaloid isolated from the roots and stem barks of Triphyophyllum peltatum and exhibits antifungal, antimalarial, antineoplastic and molluscicidal activites. It has a role as an antimalarial, an antifungal agent, a molluscicide and a metabolite. It is an isoquinoline alkaloid, a member of methylnaphthalenes, a methoxynaphthalene, a member of isoquinolines and a biaryl.
72551544	9.496731 20.923515 4.9411817 -6.864319 4.468597 -24.219053 -5.400054 14.776883 6.4652023 13.740972 16.925241 -12.841638 -2.854964 10.666088 4.9533362 -9.159355 8.497321 -1.6209826 -31.517874 14.216583 -22.26366 -19.33248 -20.479744 -14.781903 -17.8788 6.2905526 4.447939 18.876831 -6.8913565 -14.39593 -1.117459 -1.5924975 3.1411748 16.720848 21.22947 7.3216662 4.2119675 16.93231 -0.6306499 4.672211 -16.411247 1.2046729 -0.63518673 -6.862678 -15.467727 1.0994614 10.009405 -1.7001731 -5.317553 7.4732933 23.44815 -2.4562874 13.2116375 9.298214 17.863104 -2.5429635 3.0786724 -0.9553408 -10.470391 -11.035961 6.78803 -10.74295 7.4220185 12.446434 -4.305403 -0.7809201 8.56865 4.060241 5.153255 0.24106222 0.22936407 9.15789 -18.582827 5.4927416 -0.064262204 -0.15742576 -19.643852 9.900686 7.1961317 7.2128925 -9.670346 -13.459481 -2.1734383 8.214164 3.9016507 -4.5382876 12.626987 7.1979833 17.86634 -9.913519 -3.655073 -2.3171096 4.0269403 4.4986506 -9.765414 2.3644848 14.508575 -2.365241 3.4626892 1.466582 9.379216 5.217646 -12.802978 -2.1377885 1.453177 -3.623551 -1.8370306 -3.9686463 5.432223 22.105755 -19.861021 -6.112514 -8.33484 -1.4860803 18.26912 -1.96662 -3.1668384 -0.7847472 15.244175 12.849932 17.831038 -3.5432627 -26.142914 -2.370082 12.8303385 -24.136477 29.896397 15.553008 -2.9814203 21.432232 12.243748 2.3694167 -20.243868 19.153595 27.102596 3.5143437 10.390881 0.29337478 25.698524 18.063128 -0.0018119067 -7.0469594 3.712454 17.931156 26.205612 -19.646555 -5.5302157 27.599907 -21.063305 2.559545 14.499166 2.1364093 -22.82841 0.52737963 -4.569814 3.5388634 19.821491 18.972727 21.45862 -12.145425 -14.70043 2.7732575 -22.666718 -10.591089 5.9789653 -14.872607 29.36889 11.277634 -19.093271 -3.1857061 5.04035 11.311207 12.366659 -7.7206316 1.0801806 -7.37649 20.850737 11.172779 2.2547255 -2.6747622 2.0768785 0.16549487 -9.007439 -2.2996118 11.511214 -1.118694 -1.7630873 -3.7835221 2.7300012 -0.8289006 16.043194 12.881615 5.365716 -3.8413827 -8.909655 5.638127 4.179724 -4.3712173 -3.9737039 -1.086556 -7.2359705 -11.373012 11.958777 19.413074 3.7850106 7.011706 3.7837322 -2.6694846 12.904033 15.930348 4.1079254 2.5451252 -1.7709898 4.8354774 0.5046835 11.580871 -3.7112155 5.031699 10.280466 0.57556456 -0.53559417 -10.39038 -9.273196 6.9686537 -14.072619 -13.060481 -3.5655873 -0.760602 0.5834406 -3.8358684 -2.4021797 11.894568 -3.6379201 -5.2603583 1.402297 2.8624341 17.892149 -4.7503395 -0.820388 -6.346135 5.905346 -1.8277848 -4.1415443 -5.8637853 11.370453 -2.0657535 4.279739 -4.2507806 -3.704629 -2.9098604 14.9853735 8.188367 5.8118167 0.111627996 -3.10692 10.454715 5.96846 -20.363865 -3.580341 -3.7518685 -3.867925 -7.6833887 -3.6171002 -2.1384296 4.0545 -6.0028234 5.5790367 4.2972913 11.107412 -4.585855 0.6150553 7.314579 13.60881 0.3744623 24.694525 3.0175998 -0.29717433 -14.628343 -1.4320582 2.2270808 0.7884966 -9.379469 -9.32012 1.1707946 12.98817 -12.416992 -2.7305818 -8.554632 8.974324 -4.5755177 16.013058 -1.3460791 17.702564 -5.615713 3.4046965 -19.205212 -2.9268894 7.5830007 5.2646313 9.023959	2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA.
121966	3.3336363 13.533493 -0.93665576 0.8895931 1.220954 -18.015722 2.0909162 6.8613424 13.49517 3.2136528 3.7875288 -7.968457 -5.7388186 16.160093 3.2646275 -1.1997572 8.213546 -2.791486 -26.646143 13.473599 -8.370768 -15.0420065 -12.059404 -4.251794 -10.739265 0.69504595 -0.65336657 10.493569 -0.9434631 -8.617972 0.4494165 0.9147615 4.376179 9.610746 17.397966 2.3373177 0.9224736 9.309811 -2.7731955 -3.8255136 -7.9139013 6.2133613 -0.946512 -5.304452 -7.864988 0.99001646 3.0639527 2.3096728 2.157027 9.782895 11.043474 -5.6785836 7.3723264 4.2437196 12.283987 -3.761209 -4.011899 0.4928929 -8.130755 -3.3222423 2.8434434 -3.9282467 4.2260284 9.369782 -6.464483 0.2514652 1.7902795 6.1628656 3.631105 -4.96056 2.2502775 5.1450086 -13.362086 5.172662 1.0268387 -3.0720332 -16.078396 11.737136 4.091298 5.259107 -6.833352 -8.898163 0.31694585 4.07197 -1.5230826 -2.5068386 11.822706 2.3048177 8.979848 -8.011403 -3.3784642 -0.3772679 2.88203 1.7487168 -5.4884872 0.54079944 10.299722 -0.4251616 3.7422993 -3.214526 6.3482084 0.044658363 -14.383823 -1.72951 8.920001 1.2986265 1.8823614 -2.7287834 1.771841 9.725459 -9.979593 0.24701172 1.1801925 -1.2619803 14.378198 -6.4083605 -1.4101913 0.8100474 10.458847 6.5056343 10.576971 1.4274485 -18.31931 -3.3486981 7.652281 -17.83427 18.497206 7.885333 -6.833512 11.739447 4.1895723 3.6340976 -16.231777 14.402672 23.862839 2.467748 12.038204 0.45743528 14.348116 17.225166 -1.6640548 -2.41341 -0.007908881 5.920076 21.460526 -6.165009 -6.105554 19.290764 -14.054101 2.0144534 11.594924 3.9484193 -19.688448 0.44693428 -2.6056268 5.1253 17.775736 11.6945915 13.905874 -8.038231 -12.754868 0.9875171 -18.179869 -1.0630257 3.7947145 -7.660118 26.05323 8.088978 -11.353616 -3.6682706 8.054391 9.154718 9.831557 -4.1795726 -1.9428604 -2.5083838 14.872743 9.301093 3.9022644 5.176102 -6.8080807 1.3101201 -6.9639406 -0.67121536 5.3611565 -4.585175 1.7085258 -5.0697427 1.0971491 -3.9098632 8.58002 7.089126 3.1399324 -0.030740485 -2.4222422 7.7879853 1.7323632 -3.5030637 -3.8975196 1.51488 -2.6347082 -5.230037 7.4252043 11.766245 7.527302 4.350319 -0.78930426 -3.7809668 4.4891276 9.706715 5.5416875 1.1539254 -6.331378 2.8509488 -3.4342117 6.383971 0.41218013 5.111845 4.373318 -5.6890917 -5.187424 -8.769161 -3.287233 5.389749 -6.3096075 -11.307943 -7.117061 -1.8664861 3.979158 -3.1180763 1.62376 6.1775284 1.5297846 2.426253 -5.6838365 -1.1623797 11.002641 -1.1600657 -7.5681267 -6.077169 -0.41398087 -5.6514664 -5.3856735 -1.7678076 8.312751 -1.0201954 2.1261814 -4.758213 -1.3939801 -3.0113938 5.6749167 5.3829584 -0.72840047 3.6915035 3.1748962 9.288142 -0.31202906 -15.282629 -5.2788305 2.1017234 -6.209036 -3.0452251 -2.9385781 1.0286875 0.47225955 -3.7898865 5.327221 0.23579018 3.828549 -0.99168146 2.448834 2.6612792 3.4889264 -5.1429315 14.723193 9.189686 0.6421869 -9.296966 2.2772737 3.6356494 1.8080884 -7.562132 -4.009447 1.5137441 6.3299594 -11.793232 -4.2884407 -5.5512776 9.348246 0.52028966 0.15766685 -8.188139 16.698177 -5.675893 1.0259165 -11.686431 -4.740214 -0.27013245 3.9325674 5.7377586	DTDP-beta-L-rhamnose is the beta-anomer of dTDP-L-rhamnose. It has a role as an Escherichia coli metabolite. It derives from a dTDP-L-mannose. It is a conjugate acid of a dTDP-6-deoxy-beta-L-mannose(2-).
13037	-0.17487285 4.051333 -1.2091532 -1.7598779 -2.0299838 -2.7501926 -3.2476916 2.2433605 -2.6855826 2.4152472 2.8612204 -1.0212501 1.5805488 1.7106249 1.7492191 -1.4349604 2.6516232 -0.2758582 -3.9103947 2.5749557 -2.7429132 0.06148188 -0.51440746 -2.834449 -1.440187 -1.9076142 -0.80674934 3.5716376 -0.6981998 -3.5764043 -1.6175936 -1.2671995 0.6823666 1.8653586 1.0893911 1.7328519 2.0282826 1.2593646 0.4599328 0.5708157 -1.8546629 1.3791411 1.6739691 -1.9099244 -1.7798249 -1.7840997 2.7828116 -1.4867591 -1.8320527 1.025383 4.4660435 -0.3269928 1.5589615 1.6278007 -0.19387224 -0.12030092 -1.9576219 -2.1045294 -1.9795468 0.78908545 0.5986248 0.17973894 -0.4509787 2.4701574 -0.59084994 2.6790938 -0.5000516 -1.1197786 1.1905032 0.7036201 -0.09189904 2.5931103 -1.6673284 1.1242276 -1.0378226 -0.3028646 -3.8013542 2.9620028 2.042073 4.244366 0.08112082 -1.7780466 1.2367777 1.0887834 -1.3041844 -1.4971901 0.07960093 -1.775942 3.5835867 -0.34125155 -0.9440867 -2.1423538 0.5598244 2.086912 0.28470027 -0.10146194 0.3906843 -1.7946552 -3.2395911 -0.7819412 -0.75915015 -1.1231627 -1.9003011 -1.7242866 0.5227479 0.58200276 0.251742 -3.4459164 0.66061825 0.56011873 0.25745893 -2.744275 -2.9243238 -0.53974193 1.0040175 -0.9074007 1.2994686 0.7572911 0.59022206 1.7617749 -0.73415434 -0.7211477 -1.7767801 -0.9496114 3.2794716 -3.2110682 1.0954053 1.6895077 0.7216309 -0.101910174 2.445297 -1.1135521 -4.783111 1.5465653 1.9966571 1.0537608 -1.457354 -3.141892 0.91071814 2.2628562 -0.88063717 0.49650472 -0.23459244 1.727481 5.2118073 -3.3030427 -1.1608489 1.6097254 -3.1962023 1.4048226 3.8778372 -2.8333845 -5.2389894 1.9741762 0.40645033 0.0077950507 0.5323664 0.8211662 1.7261604 -3.9588203 -0.7014658 0.09785028 -1.325864 -1.0861566 1.4165934 -1.3945837 5.2776403 2.594717 -2.5975215 -0.6766765 -0.43855017 -0.80713457 1.8030205 0.2117801 2.099474 -1.9253509 3.0604308 -0.09871306 -2.3554404 -0.63730705 4.040699 0.009930894 -2.4447362 -0.08063941 2.2920165 0.74025834 -5.6346645 1.584749 -1.1101267 0.3291038 4.2437935 -0.10020515 0.20187323 -1.4689528 -2.1329005 -0.7284801 4.092696 0.739756 0.5560854 0.30168518 -0.981238 -4.473405 1.6259409 2.3480546 -0.31530744 -0.27706525 1.5686878 -1.3204653 2.7199993 2.4146993 -0.44634786 3.7816346 1.268868 -0.45344126 3.218266 -0.21015209 -2.0498278 0.38292596 1.601976 -0.305031 2.1801267 -2.032783 -2.6383824 -0.5817591 -5.0036516 1.5019944 1.7511839 -0.49302292 0.29870912 -0.60607815 1.4867609 4.0215454 1.8775132 -1.3556285 -0.5612527 0.103771806 -1.1630454 -0.078409865 0.0586553 -0.84985405 -0.009834439 -2.0750403 -0.8109001 -0.022709593 -2.153464 -1.7939192 1.6335171 -0.24051335 -3.0837805 1.6393318 1.2837723 3.0469837 2.2638526 -1.2397925 -0.8187586 0.9362377 2.0370853 -1.9365406 -0.0029010028 -3.0469809 -0.9233756 0.06815268 -3.773038 -0.5174935 -3.218785 -1.1814353 -0.98593533 -0.026221748 1.1325524 1.6487876 -0.63288987 -1.148327 1.2109112 3.839829 3.6847458 -3.2087584 1.3912264 3.4809706 -0.07721922 -1.2788728 -4.2469716 -3.5092945 -3.210922 3.5162919 1.2374985 -1.7830787 1.3318838 -1.1223788 1.440351 -0.17200382 1.3453668 0.9663423 3.2079298 -0.62142617 1.4673051 -0.7669316 1.3391395 -0.1943034 -0.07835723 3.0844822	Vinyl benzoate is an enoate ester obtained by the formal condensation of the carboxy group of benzoic acid with ethenol. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
9898144	-5.3980293 16.978786 -9.245425 -2.1384668 -6.380965 -20.356598 -11.207755 1.3082167 -5.8779354 8.99501 7.508557 -20.521679 -2.784252 12.48236 -2.6221492 1.8035154 7.831066 6.780067 -34.075417 11.187895 -16.469267 -18.881592 -8.628926 -21.385683 -11.369953 10.8623 3.9033027 22.607601 -9.802442 -14.106223 1.4759856 -12.870717 3.557554 20.501835 25.001762 11.408946 -8.803572 8.925818 -11.59438 5.808572 -4.992123 -3.6226885 -1.6914296 -2.1902657 -17.779072 -5.629473 4.9279203 9.568813 -0.885779 18.552553 17.685162 0.35478738 14.888371 7.847863 4.6765733 -5.867045 -1.2708862 4.4991994 -4.7782536 -7.404833 0.57533854 -11.6862335 2.675406 24.011423 -3.8850205 -2.1750667 12.064152 11.719755 -0.21897955 -7.182216 0.16691136 11.718072 -15.464322 -1.6897924 2.0163705 -8.073176 -17.668135 26.145325 16.021523 15.773006 -9.174625 -13.07708 4.2656827 22.372158 4.1343594 -8.747327 13.617282 -1.1199269 33.81326 -18.196918 0.31793255 -6.1666975 4.2970033 5.000056 -10.880075 13.826487 2.4957902 2.9035213 -4.77072 0.5648466 6.433724 -6.4373374 -25.954908 -5.921653 19.304705 4.1803374 -5.3210273 -0.22389685 -2.8128955 22.912165 -15.32011 -9.628539 -16.772055 -6.642702 21.98014 -11.194148 -0.95553046 10.462938 18.441196 20.496765 12.544097 0.20401567 -21.001587 -3.8924212 21.865564 -31.855923 31.957169 23.246777 -8.724926 21.374697 21.246256 -7.088359 -23.524687 15.070152 34.896065 -3.145797 11.83964 1.4320141 24.583063 16.231407 -8.321435 -5.7567134 1.0419644 17.550724 31.27675 -15.498746 -11.259522 23.960934 -19.173616 -2.5619588 9.079228 -2.4417348 -38.778454 6.324234 -2.1404464 -3.7333522 27.495771 14.287328 22.761002 -18.723598 -23.191113 6.0657454 -25.941317 -9.435482 10.639944 -8.640945 33.685196 21.32103 -15.15651 -7.6172705 -3.0413938 18.175585 14.1834135 -3.2236533 -4.827163 -6.6654162 21.795362 23.858717 -15.518691 -1.3598528 -2.591013 1.2600535 -17.646511 -4.770328 16.366428 -7.3176737 -2.4428236 4.580933 13.250646 7.4090323 16.44393 19.128574 5.200505 -5.5001874 -3.7778528 12.284209 11.245727 8.009441 4.096247 4.6840844 2.2398682 -11.326343 11.392487 14.404413 9.854952 0.5427462 4.3750806 -12.524761 5.772891 3.4921741 12.183021 4.125571 7.2247534 -3.5005436 8.838422 8.713327 -1.9616663 -3.680531 -1.0529429 -10.421298 5.315111 -14.957837 -9.554982 2.5022614 -34.907467 -8.870997 -6.596204 -5.289032 -10.398787 5.5390444 4.423078 8.952883 3.2729986 -2.4744673 2.6592479 -3.2957647 15.610457 0.5631378 -5.4001637 -10.844854 -5.0046506 -14.72829 -3.9168463 -1.4622673 5.7609367 -2.2000325 0.8753451 -2.9364371 -8.493747 6.3519077 26.019447 10.32834 -6.4880333 11.934391 -4.200785 4.668846 17.70813 -18.897945 -10.109567 -4.500648 -4.848021 -13.341522 -18.357725 -0.5690898 -9.187117 0.13494708 6.821593 -1.4885513 19.23225 3.994795 0.41378164 -11.572825 -9.1284895 9.970644 18.460196 8.656134 1.457966 -3.132045 2.4244785 -12.838297 -23.833551 -5.6907997 -7.8590426 10.98979 21.263296 -8.378991 -8.640087 1.174663 24.2905 8.427928 5.7273474 -10.721473 32.173676 -10.060809 1.6371734 -24.418285 8.9742985 -4.9672904 2.1843214 10.313308	Echinocandin B is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus nidulans var. echinulatus with specific anti-yeast activity. It has a role as an antiinfective agent.
122391352	4.30014 8.273492 1.8743393 -6.53764 -3.181749 -6.218263 -6.8907185 1.1566666 -10.763897 8.123973 13.765369 -6.8945303 4.562934 1.5755451 1.3320948 -4.1651125 5.087339 5.6635847 -11.281434 2.8774252 -1.6853178 -1.952561 0.26476246 -9.807224 -5.7537656 5.4316545 3.0154767 12.420911 -4.984146 -6.7084703 -0.743646 -7.5294137 -5.0834985 4.889717 14.807221 7.8550057 0.4839455 9.53318 -0.6179675 6.821609 2.1689906 -10.400936 -2.2895815 -1.4509442 -8.977571 3.996931 -0.35772437 1.8426573 -3.723464 4.909742 9.335971 6.301828 8.393669 6.9278393 2.752196 -5.587133 -0.7562242 1.2891109 -0.19531195 -4.730045 1.0466597 -10.704279 -0.62596744 13.006794 3.2379928 1.1921024 3.3276522 -0.9043184 5.1149354 -10.975149 5.1050777 -1.0629848 -5.0844617 0.7492986 -2.4221816 4.295693 -3.373479 8.819418 5.079755 3.0583198 -4.4452443 0.5941769 3.1878781 11.184068 2.7296317 -1.87619 -1.6189361 0.4764511 10.712067 -8.191485 1.7085714 3.2683134 7.8958516 -3.514977 -3.012497 -0.12203227 -1.4117389 1.3460844 0.86015964 3.4610887 4.5928936 0.75137705 -6.4008827 -2.7104707 -8.117938 5.78583 -1.6742889 1.3369706 4.8593473 7.4133077 -5.37708 -0.082317956 -12.795335 -5.193358 -0.92219466 2.694213 -8.202033 8.435892 7.299158 9.607494 15.485929 -0.010377906 4.3237214 1.0239464 9.575535 -19.1098 9.567937 14.946189 -6.5796585 10.653889 11.22993 -8.388934 -5.310497 2.539266 8.568911 -5.2649894 3.290407 -0.7687627 12.680883 4.1047034 -3.2724557 -0.41451252 2.9968667 5.6005764 9.035695 -16.255573 -2.907137 9.643705 -7.5762825 -0.84984887 -2.08101 -2.2333076 -12.116934 1.9919827 -1.6892239 1.0966915 0.32600772 8.629712 14.416877 -3.5235703 -12.108495 6.762974 -0.5963108 -6.009985 10.172665 0.2057339 2.3573172 10.373304 -4.172768 6.1586957 -0.5842555 7.634666 -0.50396353 3.9228113 -0.2276845 2.5461628 11.9658165 3.6053796 -6.4831967 -6.584821 1.2846564 3.1439664 -5.179371 0.3514737 8.065596 1.7733363 -5.0140605 -1.1125926 5.0875154 7.9795413 2.2275562 12.118386 0.50154555 -1.6576761 2.4819684 6.4878488 7.5085797 4.37193 5.596292 2.486225 0.040872425 2.2094362 2.9866076 0.3759617 4.2623167 -5.591341 0.9866783 -5.331799 3.8971615 -2.014623 -3.8004892 3.0731652 7.226865 -9.725809 4.487858 -4.7354727 1.4419833 -8.891941 5.8081145 -4.9420943 -4.083024 10.333905 -6.2911863 4.308251 -18.16236 5.3421645 -8.267128 -1.3471636 -5.4279246 5.53205 5.57577 1.9861693 -0.76274484 -6.39711 4.987913 -0.20542186 11.50824 -4.03248 -8.605151 -6.986285 -2.2571485 -0.7659116 1.992195 -3.055928 1.1613779 4.9978466 -3.394187 1.1921982 -5.068373 13.3042145 10.371705 2.4945874 -1.400313 2.8332255 4.0509 -6.1490707 11.346071 -2.4846015 -9.143241 -5.8021955 6.0659122 -5.1172514 -3.626604 -4.1724524 2.5260336 3.37946 7.51454 -4.0564876 10.049627 -2.9755635 -4.791902 -1.9407134 -0.049993157 2.9078043 -1.2146577 13.290794 0.5460908 2.2582657 7.6696105 -5.407258 -8.209769 7.6057997 -3.919956 2.4560676 8.635787 8.595385 1.4603419 -5.7832823 7.2148733 7.4401135 5.762012 2.4670641 5.833246 -2.4119372 3.7927766 -2.2214453 2.0411406 1.7056159 0.73929685 2.0129614	(4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid.
10860876	2.3559148 4.6280265 2.2759502 -7.5437145 2.5855904 -3.8940387 -2.6774542 5.3405366 -5.344696 3.0652337 5.845668 -8.335105 -0.5312129 -3.1487143 -2.1654544 -3.3116176 -2.6318724 5.0388036 -9.82481 -0.47797686 -6.312202 -3.6559052 0.0056257844 -13.404048 -2.6070442 7.5040674 0.30409548 8.085365 -5.766856 -4.612555 1.865698 -4.7393804 -2.061799 5.732897 6.805954 5.957498 -5.5455675 15.199496 -3.3785083 5.7200484 -3.2081027 -9.260116 -1.3116636 -2.454194 -9.228939 -0.327313 -2.4775465 3.583507 -0.24142033 8.231147 6.7479153 3.7942739 5.6161075 4.3280783 4.3072476 -7.4305077 2.429118 -0.5827158 0.36092836 -3.9639554 -2.047849 -11.442556 2.5598469 13.005758 6.9956226 -0.14279662 -0.1770722 -2.7931695 2.7190962 -1.0285778 -0.8724997 -1.7513595 -3.5392106 6.388344 -2.5847595 1.1805241 -0.5486558 6.8337216 1.3236411 1.3668303 -7.378265 -1.7523924 1.1153246 5.975719 2.2063527 -0.9579912 4.8645225 4.2307496 14.495276 -5.3705187 2.206509 5.768356 4.7001047 -2.1079197 1.0949332 -0.52138734 0.96721935 -0.2709869 5.7951574 8.297971 6.18679 4.858601 -5.0890737 -1.5674202 -8.079964 4.989106 1.8132663 3.074941 3.2054715 9.409953 -5.3294854 5.316712 -8.250699 -1.736098 2.8090076 -1.5422746 -2.7876053 3.8338935 5.8564224 9.583616 11.562172 4.526836 -9.034351 -0.9395212 3.6178293 -14.646494 7.4621367 10.591819 0.8841517 6.0776863 11.619956 -7.3081307 -4.1830897 5.439654 7.4689264 -2.0213082 3.9737208 3.232574 13.978998 -0.81390977 -8.527775 1.2863189 0.48268116 4.6416664 12.303515 -15.306175 -5.1615767 12.155274 -8.5842495 2.2134514 4.105264 0.75453293 -6.1207604 3.0970106 -6.0114617 4.506287 6.7366676 11.595909 15.008493 -0.60322183 -9.239227 1.0836992 -6.480283 -7.418911 8.76037 1.7279269 7.050673 8.1468115 -4.6179132 8.498721 5.1712646 9.138987 -0.9637036 -1.0729973 -3.214035 -0.726073 14.554618 5.633785 -12.716004 -13.820034 0.11661743 1.3615415 -5.3087907 1.3019139 7.110734 4.729069 -0.8522023 1.123469 5.8788753 8.686985 2.1228569 12.638859 -4.0085588 0.34707358 -0.48227775 1.486815 0.051744796 6.9319725 4.976544 1.8668518 -6.7464356 -0.9967379 3.4216712 4.0763483 2.9433234 -8.088368 -0.45321167 -0.30816692 -1.1542524 1.1859758 -4.25087 -1.7351412 4.7680445 -9.235448 -1.2862211 -0.35815793 -7.26137 -0.69949424 8.943818 -4.4683356 -3.0886664 5.7155147 -4.0449123 5.3958836 -18.859104 1.2364486 -5.0893254 0.7980645 -6.1264334 7.3142447 0.039838582 2.424466 -5.178266 -4.770026 0.9389373 -0.145997 11.539105 1.3391112 -5.2862997 1.1164382 -0.014928758 -3.4757667 4.28635 -3.2875185 5.6809316 4.150501 2.3165035 -2.965837 -3.6904566 7.987731 5.5535827 -0.56161976 -0.27276802 1.7577932 1.2570099 -3.9717345 5.459151 -9.146916 -6.7580676 -3.2630174 1.3751875 -5.6512513 0.49278665 -4.725672 6.9394655 -0.75863034 0.7439896 -7.0179644 7.608942 -3.754411 -4.4829664 -3.848107 0.20131356 1.0934672 2.8721826 12.686822 -4.5292487 -6.326533 7.8318563 -3.49356 -4.6184382 -2.2007978 -3.420701 -3.002327 10.293318 3.1422343 1.5572692 -0.28672358 6.774403 5.613397 7.0249662 2.3085716 7.6747355 -0.9033865 4.6235404 -9.063653 4.4187613 -0.47393167 4.3507686 5.9640684	1-O-octadecyl-sn-glycerol is a 1-O-alkyl-sn-glycerol that has octadecyl as the alkyl group. The S enantiomer of batilol. It is a batilol and a 1-O-alkyl-sn-glycerol.
93001	7.214983 8.798855 -1.5497781 -2.8853505 -4.7028646 -11.275073 -7.381608 -0.06412195 7.1968727 10.976585 8.079884 -7.9712825 -6.2774673 16.938948 4.8663425 2.5044906 16.501005 -3.9167697 -19.330835 11.0689745 -7.3722973 -16.973206 -14.582104 0.47304082 -13.690353 1.3296196 -0.60101783 18.902756 1.4041586 -8.018922 3.252962 1.053701 -0.7794456 9.048132 18.05558 -0.5572621 -2.986358 9.311794 -6.2722454 -2.2379258 -12.172714 4.7170515 14.030797 -0.52214944 -0.0015095193 -3.4253652 3.946752 -1.9309042 -3.112722 11.205342 9.086546 -9.371844 9.371919 -2.7610102 6.894231 9.079921 -3.682014 10.345441 -4.852134 -0.15513016 9.8398695 -9.355872 -4.9303603 16.221085 -5.5712805 -4.4090962 4.083756 7.7408485 2.3461847 -6.522769 -7.243688 2.5882723 -9.44551 2.8507013 5.805443 -7.203453 -8.414966 17.253613 5.3150287 6.6832166 -8.003246 -3.9698758 0.25756815 10.367489 2.800699 -10.943049 9.262713 -6.0655727 17.605455 -7.292608 4.506336 -1.3980913 -4.7472396 1.4794633 -6.7169123 5.3334475 0.6051574 2.2327397 -3.8576257 -5.573767 3.7349267 -11.990067 -14.375579 -0.8283697 14.2043085 7.809583 -8.641005 -10.508052 -6.939623 11.2257395 -13.422991 5.0474916 10.490154 -0.50359666 15.269135 -9.536348 -3.1809332 -0.37497252 10.196267 8.682122 5.4914265 4.250305 -9.836326 -3.6301558 11.126868 -19.178629 15.528883 6.2719746 -10.085288 10.436449 1.8424467 4.688887 -14.901578 7.8718176 16.998743 5.8789845 9.463791 1.9755694 10.435388 13.298045 -7.000566 0.8129116 0.99075663 4.310563 5.728811 -3.466316 -9.723953 11.124738 -9.524165 -0.2851983 0.17310038 0.552343 -10.403352 2.1412172 4.001729 0.25275618 13.255901 6.3031435 10.267412 -5.4847093 -12.951397 1.4477654 -10.481804 -2.966117 -11.689293 -3.1792948 20.951937 5.5102587 -11.190994 -5.815367 2.7971644 7.2987175 4.0528083 -0.071261376 -4.3869166 -2.276661 2.548284 11.5530405 -2.1197968 6.1235733 -7.874325 6.700616 -12.950586 -0.6692678 4.3758082 -1.7414362 -2.4776065 -2.5478203 3.736798 1.5739216 9.914474 7.381165 4.8937144 -4.263678 3.7818325 4.432872 7.9605856 -0.8314688 2.235609 6.8800464 5.235845 0.8256821 7.1330843 12.500815 9.334806 6.8663692 3.1914375 -1.2515976 2.1400955 10.351419 3.0059137 -1.8551991 -9.3230095 -8.91544 0.1452173 5.6361856 2.0517414 -4.314154 -3.5454 -0.35085583 5.3299193 -10.056454 -2.7017975 1.4468452 1.653604 -13.490144 -6.310785 0.712753 4.4650335 4.6539245 0.7618089 -1.2625241 8.66236 1.0502669 0.13390253 5.381594 5.5990224 1.4810436 -5.4265537 -11.67527 -8.95571 -4.5533967 -7.9564695 3.8057232 -2.8462782 -2.5450184 -0.07843472 4.081879 -4.710447 -9.474354 4.6821127 2.3161778 -3.753731 4.5807014 2.0230908 10.705993 5.2725286 -8.988958 0.17776541 3.2168126 -10.67913 0.10522233 -4.446766 1.021612 -5.796198 -7.601883 2.670352 -2.1144357 8.472543 0.050973136 0.3295375 -1.8719422 -4.2713814 6.7086363 15.338605 1.2382659 -2.4529924 -3.456945 -2.0583422 -5.601168 -11.331014 -7.5343747 1.2225528 4.009565 1.6214967 -13.388566 -15.78006 -3.6244383 14.074542 4.818118 1.2362468 -5.214127 20.731531 1.8115623 -2.7497401 -17.347528 2.3132071 -5.225127 3.503671 8.949208	Digoxigenin monodigitoxoside is a steroid saponin that consists of digoxigenin having a digitoxosyl residue attached at position 3. It has a role as a metabolite. It is a cardenolide glycoside, a digitoxoside, a monosaccharide derivative and a steroid saponin. It derives from a digoxigenin.
46878539	5.0499597 8.745612 -0.74690837 -3.6312761 2.0158274 -2.772421 -13.122978 2.747312 -7.887265 4.201898 7.9516263 -5.2436438 -1.0602635 8.219381 1.6775639 -2.4783964 7.217203 3.9117603 -4.811724 5.419642 -5.179145 1.1805279 -6.4282575 -6.9996886 -0.2710962 -1.30893 -2.9082112 10.431174 -3.1234477 -6.4522924 0.15123947 -2.962759 0.37335715 3.7044184 3.216879 -0.32275745 3.7558897 6.88016 -3.0424967 -3.7805867 -5.449075 -0.4207738 9.319949 -2.650406 -3.5165055 -3.4434159 6.9976707 -5.3152585 -1.3099165 -0.07989389 8.449275 -2.1027691 4.428444 1.6432492 -6.7834826 0.38032398 -2.7658322 -2.596032 -6.7401996 0.4612297 3.134302 -2.4098608 -1.9087893 9.470064 2.2428148 1.7629187 -3.3781698 -2.1966174 -0.3267603 2.6930063 -4.106971 0.26482803 -1.4764533 -0.040621176 1.7355783 -2.332921 -0.048279308 12.901224 6.8196177 6.626946 1.9395542 -2.6639574 1.3593249 6.2485027 -3.8163986 -6.393905 4.4918594 -5.0617948 15.082974 -4.1851354 1.5301389 -6.188352 -1.5587596 -0.54222697 -3.5933967 4.632574 -5.172712 -0.34391022 -6.4106116 1.7247919 -2.5840545 -5.1289005 -7.183027 -2.1775246 3.3529892 5.4952703 1.4094775 -6.158493 0.20784095 6.5737505 -2.7169673 -3.3868678 -3.745848 -2.254212 10.708331 -5.9183655 0.62069154 1.3303163 3.0292778 7.875975 1.0386637 0.24944212 -6.361781 1.2260953 10.599884 -11.579429 8.09828 5.681585 4.444448 4.5454493 4.71984 -1.0490378 -10.167787 4.4119453 8.370478 3.8558526 2.0396316 -2.3464012 0.057822734 4.9743514 -2.5833797 2.820602 2.81391 3.3472118 7.772166 -4.045377 -3.5830903 6.1129136 -5.8759856 1.8895415 5.773809 -5.3326645 -9.221111 1.0547124 -2.1629488 -1.6154189 1.2893252 1.0436177 5.2745156 -6.572289 -1.970613 -1.8424586 -9.309261 -4.2870364 2.2056546 -2.7420402 12.963422 5.1511784 -3.6248176 -2.1947632 -1.0786315 -0.47182906 6.549042 -1.0682266 1.5788937 -4.404786 2.364151 1.5780962 -9.796315 -0.49515876 5.68559 3.5989568 -6.243481 -2.0768926 6.569853 2.3207836 -6.7538533 4.7871346 -2.0736816 2.3079896 10.27437 -0.060603324 -1.5592997 -2.904942 -5.159428 -2.6399133 5.102302 0.36090752 0.7650728 2.6189177 3.1066337 -8.2453375 1.9711089 4.6750984 2.7275498 2.4892368 2.9870222 -2.3472328 3.2239084 6.625558 -2.0971692 5.448948 3.1073246 -0.76093936 6.9386325 -0.49782375 -2.9399805 -3.38702 -4.065847 -2.292852 7.3656445 -10.807293 -6.040518 -6.519607 -8.904733 -1.9422047 4.633007 -4.539325 2.1683457 -1.4419886 1.6134144 6.0843782 6.042757 -0.48664528 -0.035822146 1.8934634 -2.941962 3.7652318 -1.4968092 -2.8280094 1.9219017 -9.170405 -7.4488397 2.1557155 -5.5223556 -4.446463 5.1164265 1.8082528 -9.640815 1.8910716 5.0564027 8.0120735 8.222486 -1.7870572 -3.5041788 1.0092762 5.7287817 -7.093657 -0.9843683 -10.011399 -3.2366025 -1.0493959 -8.673054 2.4149249 -6.968927 -4.6484275 -5.5505095 -1.3702499 4.706059 6.7348876 1.9585428 -5.315054 0.27858475 9.460311 14.114323 -6.2495522 0.15173015 4.6036806 -6.4195113 -4.258194 -11.402144 -9.09872 -9.056509 7.68293 4.3448176 -3.7442126 3.0162165 -3.056105 5.6294065 1.1530015 3.843026 1.748512 12.339876 -2.7263072 3.4096265 -8.748534 1.6113833 -1.6824398 -0.4999947 6.319555	Doxapram hydrochloride (anhydrous) is the hydrochloride salt of doxapram. A central and respiratory stimulant with a brief duration of action, both doxapram hydrochloride and its hydrate are used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It contains a doxapram.
5281654	-3.472324 1.8139775 -1.9586457 -2.521881 0.42848644 -8.847424 -5.1645746 2.3675861 0.56019723 0.9934354 8.730745 -9.678461 0.28309858 13.665325 8.690313 0.04173678 6.6348953 -0.0461648 -13.389494 5.9953775 -3.5700433 -6.821875 1.4066806 -6.0239544 2.5824184 -1.1984246 -1.1138154 9.035994 -3.0692613 -1.8476439 -0.08081791 -0.94425464 5.1084824 4.167625 1.0970154 4.407788 0.13822734 2.282627 1.8419574 -2.4687877 -0.70833564 1.6895282 -1.7250676 -8.252521 3.659112 -2.8708186 8.87929 -4.78092 3.1235588 8.788621 6.406179 -0.25409946 2.896657 4.8361998 -1.9622961 3.056794 -7.1560926 -4.5310917 -3.347632 -1.981393 -3.989714 -3.4415302 -2.2909532 1.753643 -0.565877 -1.9267434 1.4682187 2.5635433 -1.7293224 5.727701 4.37326 -2.6204395 -0.5639644 1.6350833 -3.18305 -5.447949 -7.656339 12.368262 9.041994 8.123391 0.6715085 -5.592332 -0.38800538 -0.209914 1.5934201 -1.0448093 -1.3246889 -3.4329772 11.368742 -4.528036 -1.647268 -7.605704 -0.46548855 -0.36234504 3.0511642 1.3169396 2.1398869 0.38162684 -5.1025186 0.5533401 -0.12741855 -8.812572 -8.648532 -2.543553 6.117116 2.2204895 -0.35822552 -5.008302 3.031318 -2.3790076 -5.9389534 -1.2723091 -2.9450898 -0.12776564 8.36283 -4.6129937 0.93847 -2.4284513 2.9934006 8.393568 5.263802 0.74088395 -5.8415437 -3.1374352 8.700387 -7.1412873 5.293496 5.740916 -6.5635386 2.2986152 2.7599754 1.7930924 -8.688922 0.25983086 11.582067 6.4948707 -2.185168 -4.354114 4.3152494 9.046094 -4.122669 -2.9582403 -2.810418 6.05316 11.181173 -7.0583086 -1.4566925 0.42752987 -6.6056304 0.51588666 9.397743 -3.3054116 -15.838484 3.5572479 -4.8392644 4.188115 6.954846 1.2745334 -0.26676 -8.706551 -3.470315 0.6180527 -1.649333 -3.8931682 11.1565695 -3.8771212 12.225928 5.2297807 -1.9814264 -5.292907 0.5295227 3.2000246 7.041141 -3.0758085 1.7857667 -0.65736175 4.6978035 1.082213 -4.6814756 3.783799 4.3583913 -2.794993 -9.782625 -3.9321356 4.267486 -2.932813 -6.143601 4.044148 -0.20031515 2.0709364 5.2077503 -1.377349 1.2858298 0.88469553 -7.822823 -0.3855896 4.1987376 -2.9359193 -2.1730485 -2.6657128 2.0358756 -8.789686 2.9733331 3.459727 -1.1713319 -0.89419806 -1.718167 -1.9796944 4.986492 2.3612134 -2.7342658 6.5359044 -0.18757655 -0.5942751 4.2232475 1.0058466 -1.300391 5.6003623 -1.6121525 -4.5093107 2.008748 -8.491362 -5.630678 -1.665802 -5.959732 -2.162519 8.566676 -3.2664213 1.9140209 -6.2024465 4.503473 9.6853075 2.5093021 -2.2676506 -5.109203 -0.29125863 -2.782033 1.2383714 -0.6054364 -3.578984 0.80561125 -6.411195 -5.4081783 -0.13991193 2.8083205 -1.7530452 3.7385097 -0.98389393 -2.6684399 1.9746373 0.6509047 6.257603 4.2022657 1.0439863 -4.1001077 -1.1735921 2.528609 -7.0492606 1.9344257 -6.5936093 -0.65616333 -6.533199 -5.6695604 5.398 -7.96068 0.09824376 -0.63433635 1.0351045 0.7470058 5.919909 5.0527644 -3.491193 -0.62053144 11.85855 10.093398 -1.8190615 5.2134633 5.6187735 3.1786263 -1.4008408 -10.064154 -7.118571 -6.189342 6.6699195 6.740823 -6.1637177 4.0279713 0.024492636 8.316736 2.2330432 0.4512951 0.8131492 7.8814063 -2.1836114 2.6783776 -4.882273 2.6410344 -3.0834851 3.0101206 4.223395	Isorhamnetin is a monomethoxyflavone that is quercetin in which the hydroxy group at position 3' is replaced by a methoxy group. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor, an anticoagulant and a metabolite. It is a 7-hydroxyflavonol, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin. It is a conjugate acid of an isorhamnetin(1-).
5312759	0.6927373 2.5372806 0.062262565 -5.624952 0.272736 -4.1236897 -1.1206275 4.520802 -3.6738594 1.951295 2.576723 -7.491912 0.15064877 -1.9033874 -1.6379774 -2.9705727 -1.4336963 2.8140416 -7.174002 0.09421107 -4.5428414 -3.7403 -0.6104189 -10.102617 -1.9522444 5.6337757 0.77683276 6.402326 -4.4151144 -4.2427607 0.5611511 -3.5695918 -0.27693096 5.263175 4.8024054 5.1723995 -4.2981577 10.2824745 -2.3222399 6.15349 -2.4093416 -5.927414 -0.5940933 -1.6721255 -8.097429 -0.29366186 -1.8924803 2.6093433 -0.5346895 5.668849 5.022157 2.7534258 4.0638514 4.689885 3.4052184 -4.526682 1.8709489 -0.6751023 1.1788303 -2.8073676 -1.4647254 -8.970416 1.8150936 9.613917 3.3743932 0.26755115 0.48918417 -0.3013395 1.8148816 -1.3622837 0.4410627 0.26685327 -3.7496395 4.163014 -2.0400367 -0.6887812 -0.9799739 4.144175 1.179304 1.9357878 -5.443899 -1.9748342 0.13052124 5.154508 2.1250803 -1.7484553 2.2416983 2.7661622 9.067795 -4.000702 0.77472967 4.2732935 3.9182281 -0.42935446 0.76692295 0.04604976 0.42191577 -0.3229367 2.422435 5.4505186 4.0224686 2.6690505 -4.342605 -1.6681459 -5.7650843 3.605105 -0.38108832 2.1896336 2.1775439 6.1669855 -3.458407 3.3549206 -6.103287 -1.1333317 0.527267 -1.4405901 -0.54627174 3.3827803 3.597431 7.548378 7.213764 3.5858743 -5.861575 -0.18897858 1.6283102 -9.406228 5.1639624 7.9738064 -0.38355833 3.0671735 8.785221 -4.9044094 -3.3453538 2.1888905 4.806721 -2.3234558 2.7060812 2.5838614 11.314557 -1.2338536 -5.517299 0.9654376 -0.085932985 4.5618615 8.226156 -11.897405 -4.3818326 7.3875403 -5.8335123 1.3702015 2.246684 -1.2769635 -6.307512 3.077907 -3.347246 2.535408 5.1817946 7.963224 10.283307 -0.4362114 -7.5294414 1.8146833 -3.683128 -5.964033 4.6711426 0.38796923 5.3697343 6.653481 -2.8593369 4.899999 2.0953007 6.4057603 -0.56200635 0.4465281 -2.2875931 -1.0852623 10.337572 4.4833426 -9.659259 -10.207403 1.5533257 -0.06765346 -4.453057 1.5447026 5.9716425 4.0723605 -2.4743075 0.8982222 4.1849318 7.555364 3.0537777 9.458045 -2.2101974 -1.3519464 -0.80623794 1.1448927 1.3817502 5.5681577 4.165433 0.63241005 -5.676004 0.0065285265 2.6629677 3.545059 0.8836637 -6.380444 1.1829808 0.17823905 0.8684651 0.6330851 -1.6918995 -0.26298127 2.9419982 -6.7180924 1.1210208 -1.1504916 -6.1589236 -1.0451372 6.8553925 -2.7523055 -2.6903663 4.221302 -3.9632905 4.165281 -13.589771 1.3971674 -3.5187395 1.7577453 -5.4525895 6.1452756 0.109439105 1.7377273 -4.9076304 -3.4606514 1.0946234 -0.1359087 7.9485526 0.6862248 -3.215353 0.4534582 -1.4269084 -1.8175951 2.0420563 -1.3899895 3.293617 1.5854163 1.2088517 -2.163088 -3.734051 4.2262115 5.330814 -0.7806044 -1.635128 2.529497 0.32316577 -2.2949848 5.2113037 -5.3271394 -4.766562 -2.5920234 1.0560688 -4.869162 -0.37839434 -2.4640822 3.3257558 0.70772874 1.7789747 -5.444652 5.444757 -3.0691476 -3.8641703 -2.703584 1.1214416 2.385144 1.7492735 7.8004484 -3.1173267 -3.0119874 3.7499685 -3.8627474 -5.189386 -0.41868722 -1.1262046 -1.7923213 6.4923506 1.9924506 0.04243479 0.41420585 5.407378 3.8124588 6.8403788 1.2312715 4.9814434 -1.2477282 1.1419634 -6.9036803 3.9489949 -0.5244768 4.2385387 4.4020286	15-hydroxypalmitic acid is a hydroxy fatty acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 15. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 15-hydroxypalmitate.
44237379	14.806876 20.840145 7.426856 -2.7251143 1.4452851 -24.750658 2.2844224 15.762354 10.798419 8.931266 15.952892 -5.5901246 -9.822243 9.099744 1.474939 -10.218243 0.7437938 -1.1942625 -19.627916 12.860198 -21.6137 -17.469114 -18.840399 -4.1207523 -18.35424 3.487233 -0.20397465 8.507219 -6.670903 -6.4178777 -6.1087546 -2.908795 0.13288781 7.318873 19.69715 3.5861764 5.027099 12.874165 -5.1003647 -0.2736001 -16.923977 2.8476126 -6.301194 -10.345499 -9.828833 8.208685 8.921059 -3.5993793 -7.7970157 -1.9295826 26.40717 -7.891512 15.761679 5.8614078 20.69145 -6.306758 -1.5406348 -2.7634811 -19.65071 -7.9244375 11.551553 -8.725497 2.5737271 10.43912 4.027077 5.580509 6.7831163 0.84874463 8.472588 -7.4015083 1.0929723 7.350582 -18.613209 4.1178913 -1.1814196 -0.085981295 -23.416142 5.327315 3.2685335 2.2154446 -4.3177595 -15.009131 -5.358764 -7.574943 -2.728506 -0.81078935 18.475817 11.243842 11.843979 0.5642861 -3.3264863 0.40872017 2.0754983 -4.2807064 -14.076807 3.3256755 24.146479 -4.507105 10.579631 -0.68288165 16.288698 8.233273 -12.2057085 -5.300269 -7.7576447 -7.059608 0.30959302 -8.023906 12.782605 12.297688 -18.621672 -4.4718103 -1.1703203 4.895224 20.806063 5.139049 -3.1567264 -9.7642 14.333228 2.95282 20.686518 -1.8205136 -31.405783 1.9856619 7.012388 -19.467402 19.483795 15.483002 -0.67657644 13.461067 6.5481067 3.2748199 -13.302375 13.575328 19.247353 5.676807 22.303225 -5.093809 16.440165 10.144376 2.5548115 -1.4670748 -4.2961245 8.997765 21.637129 -13.134674 3.7792478 24.813679 -10.169708 2.513739 14.637012 8.009337 -19.09933 -12.028077 3.142953 8.901063 18.133131 17.203814 15.438784 -1.9376868 -9.368756 10.157114 -18.165262 -2.3153365 6.257079 -13.215451 19.535343 3.1850245 -24.596354 -0.24330603 15.61561 18.634958 8.447385 -7.0917673 -3.015572 -6.6987467 17.865568 9.498652 19.463724 -2.720972 -8.594261 7.6848917 -8.89828 -6.8237944 -2.2926128 -5.2246346 5.550646 -3.757317 5.9066195 -0.9882203 3.8240662 17.969425 6.610235 2.9074914 -12.313553 0.23127586 7.606552 -2.842972 -14.6122465 -1.101038 -16.225868 -8.48753 13.405517 18.7196 11.698097 9.902412 0.21018335 7.172595 14.733435 20.24976 -1.8111678 -5.3811517 -8.440248 1.2716739 -9.509464 -1.2869763 1.6236182 5.006411 17.76554 2.319291 -9.995451 -9.642552 -4.033199 8.388412 -4.3538737 -18.02094 -0.74172497 -2.3695867 -1.1907268 -2.701211 -3.9907248 13.120849 0.7417647 0.79875904 1.1814133 -4.2509294 17.85477 -12.634907 -2.993501 -3.7818477 6.7866216 2.6242409 1.1911863 -9.660503 18.680788 -0.8575089 -2.971054 2.3052616 6.984756 -4.3728404 3.5736673 -1.7157706 2.416949 0.5402119 3.073901 8.631698 -3.5366614 -15.588319 -1.3911871 2.628065 -0.22281148 0.011217594 6.305699 -5.47327 10.949375 -6.1618595 -3.3856757 0.014278382 5.458743 -5.3439636 1.0360221 11.423254 14.336612 -13.786787 19.62226 9.33885 3.249528 -23.13987 1.878353 9.371284 15.327468 -14.482301 -14.729956 -2.232199 8.691539 -13.61175 3.7958841 -11.543055 -1.1253749 -3.5779443 10.515844 0.21044013 8.158292 -6.690745 5.302385 -7.589359 -13.482249 8.3424425 8.781705 8.46702	1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate(13-) is an inositol phosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate OH groups of 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate. It is a conjugate base of a 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate.
24963	3.7158122 5.9989977 2.087602 -2.180265 -0.17543781 -5.092469 -3.8497667 2.4124908 0.8240412 3.2449799 6.9363174 -2.477259 -0.45978454 -0.5930134 0.32194877 -1.4401261 -3.454575 -0.34059408 -2.0399768 2.0142362 -4.3738823 -4.000231 -2.3017206 -1.8469836 -4.2192597 -0.5939178 -0.6097027 0.2593395 -1.6129324 -2.066873 -2.810995 -2.8278954 0.3566972 0.19039114 1.1969452 2.9143915 -1.1749194 3.9474916 -0.084066175 2.9485643 -3.2196186 -4.069967 -0.50667334 2.00894 0.734864 3.4791462 3.688633 -2.1250918 -4.7102914 -1.8349946 5.5104356 -2.0939116 2.1407247 3.1544845 2.313335 -1.6107849 2.1456187 0.23821679 -3.786498 1.3864527 3.1084921 -0.34002712 -0.019851739 -2.2846136 2.0347133 1.9461089 3.6111405 2.3454003 0.0034921616 -1.0267358 0.8208095 -3.8419917 0.936713 0.88377947 -1.4563996 -4.028389 0.23350346 0.24376997 5.991816 -2.1642716 -1.6837999 -5.6149216 -3.2638154 -0.48946336 1.6541533 -3.8977094 -1.1733271 3.0086298 0.53316355 3.5375896 0.061482027 1.2657133 -0.69630134 0.5692118 -3.080002 1.5058637 4.080747 -3.4903326 -0.58356786 0.66407937 0.26242486 1.9251405 -0.97687864 -1.2114 -3.5878634 -1.0054331 0.37484685 -2.3350296 4.3403106 -1.0494802 -5.6157684 -0.41719496 1.0995696 1.5064174 1.761672 0.26059085 -5.9905214 -2.2798793 0.6550981 1.3499316 4.7859983 -1.0498751 -3.944176 -5.6668863 2.8384192 -0.70247716 2.7053382 2.6495118 -0.6379797 -0.041932672 -3.520046 -4.553605 -2.0015686 2.1055117 -1.9212415 2.002118 4.089255 -5.8135667 3.6373608 -0.40681773 3.7301867 -0.57075614 -0.89293337 2.4314678 4.420517 0.1573285 0.7962161 7.441658 1.571405 -0.5628124 0.707207 -1.063178 -0.32641864 -4.26348 2.2093089 1.3626999 2.1243873 0.21275967 -1.0195557 3.3070588 -2.7543592 1.0569962 -3.4265308 1.0076514 0.99829304 -2.9257038 3.1245465 2.9571784 -4.929942 -2.7045987 3.7328718 2.3606725 1.6543028 -3.9073808 3.660384 -0.020675741 7.44671 4.086723 -0.33911705 0.58477587 -0.5725701 0.28667536 -3.5242476 -1.8730776 -2.1406794 1.6332477 -3.1034327 2.5751922 1.8468107 0.06295203 2.234963 5.1128955 -1.6864008 -0.52822554 -7.815276 0.004236132 1.9947366 -0.94896173 -1.224311 -0.19154578 -5.359071 -2.2921197 3.5560899 3.9506006 0.4323461 -1.5557942 2.0767353 -0.65157133 1.895351 3.9814625 -3.1275225 1.6792529 -1.1510961 2.7456849 0.56895787 -3.7454772 0.18089935 -1.1979958 -1.3868947 0.1251421 0.83940184 -0.74403715 -1.5979327 -0.7748932 -0.2976359 -3.2904184 7.786718 -4.668501 1.4367446 -3.7303467 -0.364099 3.7059994 1.5880554 2.8230803 2.5892966 0.21723956 -2.9127119 1.9442816 1.8421943 1.3585937 3.7294207 -3.5244334 -3.119669 0.99873793 2.4820547 -0.24655357 4.702285 1.8873605 -2.9670339 2.5836163 -0.5980797 4.190611 4.5279355 -2.2334096 -4.578561 -3.2654366 2.6478302 -4.6290298 1.6731371 -4.4132767 3.7521195 -0.68475 2.4110074 0.6640065 -0.9409446 -1.7255096 -0.40470108 2.2666082 3.7474914 2.6190267 2.3228993 1.8460394 5.126803 4.9736896 6.1356096 -1.5624912 5.8139434 -2.0358884 0.81508213 -0.23814797 -2.9203436 -1.5889201 -3.3901515 0.28167212 4.1628976 -2.0316885 0.19451179 -0.7814698 0.062493693 0.9472134 7.3068614 2.0501368 1.0079926 -4.0176387 4.9548116 -0.069247454 -1.1781522 0.050203852 3.0106387 -0.15940633	Calcium nitrate is inorganic nitrate salt of calcium. It has a role as a fertilizer. It is an inorganic nitrate salt and a calcium salt. It contains a calcium(2+).
46878404	4.371886 12.400857 0.4068208 -0.105981246 1.4123056 -17.03414 0.90654254 7.5815406 11.96658 3.8964672 6.280155 -7.815334 -6.1496615 14.322048 3.2558146 -3.0522316 5.5183263 -2.109901 -24.07739 11.649598 -10.478468 -14.9961405 -12.009785 -4.256846 -10.278518 2.012892 -0.8608042 9.888462 -1.691389 -9.152429 0.074428305 -1.218464 2.9621487 9.460827 17.219095 2.2830164 0.37045032 9.476593 -3.4485319 -2.7282856 -8.418703 4.0308647 -0.10796362 -5.1040297 -6.576877 1.5739762 3.9137294 1.6623416 0.930784 7.8523617 12.904534 -6.3185954 8.800489 3.8765671 12.184425 -4.595155 -4.1568513 -0.8617753 -9.389217 -2.2921185 3.593101 -3.5965843 2.3913536 7.222681 -5.058138 0.13750824 2.7720056 5.7842965 3.9635568 -5.9173207 1.8002056 4.848489 -12.50797 3.5410256 -0.07660808 -3.3299487 -16.572607 9.751149 4.262931 5.4704275 -7.126032 -9.558814 0.0883185 3.3911111 -1.231265 -2.903784 12.327763 3.6375325 8.579666 -6.0510583 -2.6888704 1.3494842 1.9571891 1.0902692 -7.7847466 1.2089024 9.958609 -0.054803997 3.611316 -3.3936868 6.138909 0.09666687 -13.598318 -1.3784176 8.241442 0.2029045 1.8709439 -4.8423805 1.9214793 9.56433 -10.333245 -0.49386427 0.71650296 -0.27997267 16.051748 -4.5528374 -0.789345 -1.0703528 11.384499 6.01549 12.42341 0.43312544 -18.092722 -3.1996875 8.319531 -19.066198 18.69267 8.414557 -5.0666747 10.939581 4.781402 3.0892181 -15.678714 13.713704 21.620125 3.2516463 12.805398 -0.10295689 13.868256 15.904779 -0.84732056 -3.3655987 -0.1519399 6.454909 20.847168 -5.356416 -3.33776 19.513145 -12.8258915 0.9834535 10.522134 5.4823694 -18.984991 -1.979498 -1.1387612 4.329906 16.375927 11.23681 12.511658 -6.710047 -11.98954 1.8776723 -16.600428 -1.5443966 4.8584557 -8.691825 22.601439 7.955676 -13.706742 -2.1398156 7.9227667 9.536498 8.450011 -5.067503 -1.9842598 -3.3768265 14.232423 9.425441 6.240489 2.7949333 -6.2289 3.2751281 -6.7128744 -1.7993466 2.9197185 -5.6625037 0.53676456 -4.005238 2.465559 -2.3894038 7.4925594 8.452005 1.7469306 1.4165707 -5.0375595 5.807467 1.2805338 -3.7545812 -3.4484887 2.457118 -4.1361156 -5.6747117 6.5340214 12.301427 7.6013107 4.606095 -0.2483016 -3.1691473 4.8372145 9.764599 3.8189392 -0.4619647 -6.2594385 2.4178963 -4.968803 5.292633 1.29495 4.4334307 4.578089 -5.255161 -4.5445232 -7.6959777 -3.1910574 4.5034256 -6.426078 -11.475952 -6.690781 -3.68658 2.1378608 -2.0819845 0.114782944 6.38369 2.058224 1.833854 -3.234713 -1.7180898 10.942601 -1.84492 -5.992134 -4.8149424 1.2363456 -5.845136 -5.305398 -3.568655 8.180398 -0.7854325 2.5979347 -2.7879262 -1.7715385 -2.5181222 5.518017 4.900459 -0.012907743 3.9118328 3.4047616 9.266572 -0.04015825 -15.45636 -4.1027956 1.5781947 -4.2719545 -2.1092603 -1.7212352 -0.4461295 1.5262557 -3.953781 3.4380763 1.2672999 4.9319587 -0.6242397 1.9680562 2.7186046 4.3060884 -4.580882 14.551359 7.791359 2.8897007 -9.444356 2.4161 4.191429 2.7947395 -7.9761524 -5.139708 1.7036678 7.4795566 -11.233 -4.8093123 -5.7688956 8.668797 0.9447626 1.8851364 -5.6350036 15.916562 -6.5207667 1.8129275 -11.755261 -5.697852 0.012988925 3.5070257 5.9900026	DTDP-4-amino-4,6-dideoxy-D-glucose(1-) is conjugate base of dTDP-4-amino-4,6-dideoxy-D-glucose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-D-glucose.
42607484	4.3215523 11.363487 3.3615444 -7.890506 2.5111468 -9.840474 -2.9516315 8.153526 -3.2905722 4.6173615 8.574712 -9.405158 -0.20604454 -3.1029067 -1.7973981 -3.9353218 -0.5952497 5.8176594 -15.198717 2.5302875 -8.8565645 -6.4260883 -1.9994342 -14.591025 -5.9666324 7.1437335 0.6825669 9.972636 -7.5425267 -7.7688417 1.4788792 -5.791381 -3.367824 7.9547434 10.249076 7.537925 -4.7216005 17.480497 -3.4109666 5.734215 -4.7898474 -6.9586477 -2.9517798 -5.730014 -12.64284 0.24302156 -1.692159 5.211521 -0.7871311 9.231016 10.798759 4.653588 7.2518883 6.5724263 8.116616 -8.604223 2.8153741 -0.13505295 -2.3008425 -6.0882583 -1.309798 -14.532143 5.517648 16.772137 5.4690857 0.052898668 2.058712 -3.438869 6.0076594 0.32982892 -0.2824163 0.952067 -8.092403 8.04683 -3.3289478 1.5436503 -4.7273703 8.95309 2.3528566 4.112351 -8.619509 -3.0958776 0.8881046 6.9640102 2.3013406 -1.6602099 8.281976 7.206551 17.386053 -7.3543434 1.6707785 5.460934 6.163971 -1.7031431 -0.035205375 0.87475663 4.840568 -1.6347558 7.611653 7.8815513 9.255294 6.2829237 -7.753495 -2.8945088 -9.929258 3.3086705 1.1681321 2.4980907 3.6209912 11.655876 -6.0955153 2.8673892 -10.516833 -1.7214785 4.8351436 -0.5636127 -4.9086223 4.2350016 7.965586 9.485905 13.9922085 5.1016884 -13.441301 -1.2034849 5.5412197 -17.160355 11.386099 14.738413 0.4084905 9.5809555 13.237917 -5.5091543 -7.4035645 7.758782 12.738647 -2.946103 5.276026 4.357275 19.050087 1.3302964 -8.782036 -0.38727596 -1.1952549 6.9031715 17.604311 -19.856537 -4.6035104 16.507872 -11.708221 3.5667222 6.842579 1.3378897 -11.552037 3.2815673 -6.292672 6.1994257 10.880556 16.563501 19.950377 -2.6840115 -13.628193 1.6198426 -9.7989645 -8.741218 10.25414 -0.2961738 13.417202 9.297204 -8.194682 9.144873 7.207667 12.598067 0.8458746 -1.3155255 -4.620809 -1.3702911 20.196007 8.507549 -12.127546 -15.157812 -0.04601711 1.0698714 -7.871617 2.1722097 9.516731 5.4205213 0.059363075 1.2054992 6.8792224 9.176039 3.7150228 16.798973 -2.484976 -0.71401364 -0.5590476 2.4994884 2.9286232 7.43309 2.842622 1.3447487 -9.69521 -2.1454556 6.017795 7.159878 4.4487453 -7.2495475 -0.10603258 -0.08077592 0.7462315 4.1452465 -2.7602036 -1.710171 4.453657 -9.122061 -2.3616066 1.1257899 -8.176753 -0.2827957 14.59297 -5.0187154 -5.0827527 5.649152 -5.167016 7.9077373 -22.674023 -0.12015447 -7.2378173 3.2071486 -6.8939204 8.034364 1.5706987 5.2353387 -6.554168 -6.6917424 1.6233246 -0.77245283 15.661493 0.17038871 -7.926007 -1.0639199 0.4917243 -2.7872915 5.0315084 -5.4258313 9.344209 3.3687432 0.24075164 -3.595703 -2.810741 8.976206 7.798148 0.58747363 -0.3894593 1.4577054 1.5324714 -3.6317263 6.5530944 -12.527166 -7.7550907 -2.5472627 2.39663 -7.6273313 0.984063 -6.1363606 8.78752 -1.6337631 1.6125325 -7.41756 9.53231 -6.4404116 -4.0983734 -2.1028125 1.2767096 -0.99524593 7.133477 17.126307 -5.7189603 -10.6307535 8.718388 -2.4390311 -3.4149103 -2.8377404 -4.9331436 -2.4487383 12.876517 1.1376188 2.3581717 -1.7038918 8.762519 4.481056 10.5192175 0.3602972 10.844371 -3.4689307 5.12856 -11.133046 2.162135 -0.009942353 6.6155324 8.286054	1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1-acyl-sn-glycero 3-phospho-(1'-sn-glycerol) in which the acyl group is specified as octadecanoyl (stearoyl). It is a conjugate acid of a 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
13529	-2.0040107 2.217525 -2.132306 2.1847997 0.5312313 -0.5320519 -6.0493345 -3.069296 -2.2699924 3.6682327 4.6133823 -0.19741622 -2.8998892 5.093184 -4.208193 2.6920195 5.827693 -4.181783 -6.330432 4.1810308 -9.5640545 0.44181868 3.8342745 -2.4648216 -5.1123195 -0.41605678 1.8203487 1.7702107 4.7790685 0.50275075 -4.154519 3.7316508 2.323445 5.527208 -1.3647183 0.82281494 8.871958 -0.024869502 -2.1564682 -1.0467247 -3.0313737 -2.04662 -1.0460293 -1.4287558 -5.4886017 -2.169701 2.5934486 -2.9022524 0.8083146 -1.2295072 2.5314934 6.009285 3.569428 -2.491055 -0.53118503 4.9184103 2.8657787 -4.3783226 -2.2056918 -2.9244175 4.9728637 -0.004528269 2.2873945 0.057475254 0.5583308 0.9059559 3.7950234 0.51754165 3.7021503 1.2758547 -3.3108773 4.840355 0.6312224 0.8649223 -2.8305886 -3.080769 2.1307824 0.48229975 5.915819 -3.1390388 6.036089 -0.75016683 -1.0467919 -0.68271637 4.018605 -4.6634903 2.0322995 1.881911 6.4689875 1.5035533 -6.781984 -8.5116205 2.7776213 -0.1613931 -0.76601297 2.1413655 4.0593953 -1.354218 -1.9232144 3.636668 4.4085765 -0.27899328 3.635354 -1.7485349 -3.5428843 4.116047 -0.7519748 6.567962 0.22838043 3.346931 -4.127237 -0.5075632 1.3290547 -2.1258671 -5.2048516 -3.0693278 -7.708398 1.1197892 0.19464478 -0.8111469 4.3380256 -4.323687 -4.24459 -2.4380853 -2.73183 -2.6523423 5.830176 5.6423798 0.025087431 4.291269 3.359439 -4.007711 -7.6006503 4.6121035 3.9653764 3.4341955 0.20600021 -3.046689 0.42136633 -0.78907144 -0.17504261 3.6564374 4.0923953 7.3878083 5.417542 -9.297038 -3.9833677 4.6784983 -2.67494 2.6900842 -1.8801425 -5.8471494 0.1854635 6.0202217 -1.6294944 -2.7147255 3.5606327 5.4395204 -0.13229357 -0.8053127 1.3653331 -0.628982 -0.52575064 0.634225 -5.356162 -1.9409416 7.213806 -2.7534647 -1.8198246 -1.461766 -3.056784 0.21036766 6.6378984 0.24726494 6.852887 -6.04947 7.3865557 0.87691575 -0.90668374 2.4441588 6.852764 2.3125978 -0.9336195 -2.003987 6.2641487 1.2656521 -5.717021 0.7699689 5.2646356 3.610965 8.970361 4.3363523 0.62309355 -8.1930895 1.3887496 -0.43484583 2.694125 -1.4405242 -3.0920136 5.444601 2.4698231 3.570085 0.8331992 0.9385543 -0.51494145 1.8103157 -4.5365696 -3.1857862 2.9621458 1.5640302 -1.9288081 2.119551 0.685539 4.003602 5.7556596 3.534653 -3.667194 3.1996021 -6.6073966 -0.68792534 4.271942 -2.9398105 -2.1257267 -5.0453553 -3.814944 -2.2342997 -1.2336485 1.5653048 2.0556123 0.65000856 4.7724066 9.957557 1.8839405 -1.5634732 0.9804217 3.039905 -2.8582058 4.2350936 1.0040623 -2.5013342 0.65746796 1.3903213 -0.67441046 7.565402 0.7516622 0.23356849 3.79562 3.280175 -6.2921114 -0.6432346 1.8030277 6.3471284 7.0368075 0.5969275 -6.343564 1.431189 1.5124764 -4.835139 1.2089486 -0.5297034 -1.9649407 2.7694182 -1.5325254 -0.19522525 -2.8148878 -3.6256106 2.8032634 -1.4978534 2.1498313 -0.47108272 2.6022913 -0.029204452 4.1733623 0.48384702 11.000935 -2.1073265 0.4150294 -0.39818197 -1.4626698 -2.9504664 -6.2192655 2.0709252 -7.061831 3.052031 3.3063116 -0.06575779 -4.50977 -6.3086524 -1.8599844 4.2269745 4.64626 3.142454 4.563187 -2.804012 2.695607 -6.984709 -0.32257742 8.665388 2.8578515 2.5205407	1,1,1,3,3,3-hexafluoropropan-2-ol is an organofluorine compound formed by substitution of all the methyl protons in propan-2-ol by fluorine. It is a metabolite of inhalation anesthetic sevoflurane. It has a role as a drug metabolite. It is an organofluorine compound and a secondary alcohol. It derives from a propan-2-ol.
49859612	1.2683045 4.677516 0.05016005 -0.60566866 -1.2566755 -5.226022 1.7513022 2.8321524 0.52314526 3.0718641 4.9795465 -1.8617105 0.3983817 2.3526447 0.3324711 -1.7151115 4.051672 0.31308585 -8.976762 3.981038 -4.9785743 -5.3989725 -2.744022 -3.6411142 -5.831354 -0.27087864 2.0711424 4.0817237 -2.8684678 -1.4636735 -0.33746678 0.96804863 1.9535128 6.095756 3.8805156 4.626557 2.8925238 2.7486274 -1.3279868 1.8770063 -3.0615928 1.5126022 -2.0057676 -3.8469539 -4.369646 0.98648584 3.751724 -0.7723637 -1.4259913 1.4238241 5.3416715 1.2838418 2.2754393 2.158483 4.9689436 1.9926602 0.78208303 0.9711573 -1.5669574 -4.2112226 2.921033 -4.150877 4.0558 6.496047 -0.7013136 -0.1513254 2.855868 0.25515825 2.6993697 1.4041454 -0.043231666 4.3389487 -6.1357727 3.2677636 0.75482637 0.8439008 -4.8321743 1.1490159 1.9077655 1.375151 -1.4271754 -1.5452371 -0.2557004 1.5283501 0.4070543 -2.207297 3.4083393 2.5299478 4.8019505 -0.6745875 -1.3991448 -1.9468744 2.0005238 1.8786718 -1.409899 2.2083972 5.2152247 0.6950404 2.3370225 1.3213565 4.151922 2.4981446 -1.6444257 -1.9157414 -1.2728918 -1.1768142 -3.1709092 1.9151679 2.4206479 5.45584 -4.802786 -3.574795 -2.937589 -1.0570157 0.9537957 0.0016934397 -1.5146163 -0.30567905 1.482473 2.531491 2.566756 -0.084327124 -5.6856904 -0.9159933 0.6177842 -4.0095654 5.1246104 4.617431 -1.3103323 5.1701 2.6123807 0.6135969 -4.989541 3.2294235 6.15488 -0.060977124 2.0271413 1.5323056 7.918211 2.8267102 -2.9674556 -1.6903598 1.0485283 3.959997 7.689711 -8.310779 -2.6315796 5.247755 -4.9686112 1.7600217 2.952196 -0.7677326 -6.778198 2.379353 -1.0928411 2.4528854 4.1282716 5.3370404 5.681679 -2.3404217 -2.034428 1.2709956 -4.8542905 -2.2524078 0.37824148 -1.1150609 7.0154057 2.525037 -4.6778617 -1.592448 2.9177651 6.020986 2.540488 -1.3877301 -0.53062046 -2.0543852 9.423096 4.5311284 -1.0480475 -0.47036183 1.1369346 -2.657991 -3.5123336 1.1842687 3.0822554 0.56997216 -0.12742168 -0.55590135 1.8779193 -0.09293207 2.392919 3.635556 3.1862984 -3.0374842 1.5333214 3.7050033 2.8932173 -1.1057223 -1.5120716 -0.32500026 -3.1758835 -0.8592547 3.1132686 2.6472247 -0.6023021 1.8436683 0.35069877 0.014451981 3.4842708 3.4757493 3.0810754 1.4513029 -1.1697866 0.35191113 1.4241232 2.397502 -2.9697034 3.3273828 5.816296 1.0902046 -1.657646 -0.7366712 -1.0973123 3.0535614 -4.071357 -3.8595123 -2.089436 3.1372519 -0.394751 0.07900013 0.83074415 4.566867 -2.1902828 -0.13118131 -0.29255825 -0.44232905 2.7812014 -1.276766 -1.0253787 -2.1832197 0.92009854 2.7255301 0.68360806 -1.8591595 3.5819125 -0.021594241 -1.068996 -1.1758907 -0.77754086 0.099603124 3.2680962 2.9596715 0.40053812 0.9517313 -1.9699421 0.9440332 0.9218341 -4.153183 0.27540118 2.2478728 -0.9046918 -1.35005 -1.4345773 -1.7674356 1.4889585 -1.2475493 4.061853 -0.7941386 2.7655356 -3.8607452 1.2459766 0.96737945 2.2908192 -1.2383084 4.781092 2.6818006 -3.0215633 -3.407949 -0.29476735 0.3463831 -0.5390556 -1.261255 -3.8374014 0.46263766 4.024444 -2.7501967 -0.5738723 -0.7494855 3.4410105 0.3342347 4.194004 -2.749019 5.478627 -2.3632193 -1.2499472 -5.353871 -2.1474376 3.847579 3.6270583 2.112336	(R)-4-phosphopantoic acid is a carboxyalkyl phosphate that is the 4-phosphate derivative of (R)-pantoic acid. It derives from a (R)-pantoic acid. It is a conjugate acid of a (R)-4-phosphonatopantoate(3-).
71581192	8.922659 21.085987 6.9382424 -10.607086 8.019018 -25.662796 -4.9498024 18.369606 2.653612 14.323862 18.383034 -17.766722 -2.3447106 5.5664835 4.5296397 -12.260223 3.2692852 1.0658433 -33.97149 11.428747 -24.4141 -20.196684 -17.510729 -21.754343 -17.494247 10.557259 4.6313796 19.814915 -10.690308 -17.239952 -0.42590433 -4.9743285 0.9196258 17.801527 21.07083 10.727362 1.3648409 24.675388 -1.9985191 8.659706 -15.286567 -4.3922276 -4.0474524 -8.527773 -21.419025 1.1277536 6.864631 1.1860056 -3.857297 10.905548 24.98495 0.9577175 15.76137 12.15132 20.319723 -8.850017 4.9213767 -2.4283895 -8.960971 -13.235746 5.237896 -17.317905 10.571881 18.206224 0.55723923 -0.52119386 7.6882033 0.30075184 5.919556 1.3516371 0.21110496 6.4124556 -21.187675 10.239949 -3.3683872 2.8531463 -17.990147 9.509766 6.554184 6.497691 -12.185734 -11.767949 -1.032666 10.132757 3.9163043 -3.8082027 15.020113 10.191675 21.117376 -10.01652 -3.04356 2.359361 7.733678 2.1641884 -7.178755 0.840595 14.89865 -1.9817163 7.866725 6.8803954 12.312279 10.948782 -12.667181 -2.4351547 -6.464969 -1.0231621 0.8710721 -0.37184703 8.707313 25.477795 -20.705553 -2.6295123 -15.384241 -2.7737842 16.265491 -0.4860236 -3.2611396 2.0295012 16.746922 16.306711 24.028603 -0.909082 -28.385391 -1.2468786 12.387067 -28.158812 30.888659 20.713774 -1.8529981 22.186214 18.279005 -3.097932 -19.000807 20.023264 26.61935 -0.057270765 9.565413 1.1269373 31.998482 13.506043 -4.3463006 -6.2083344 3.5620334 18.68823 31.474064 -28.278902 -5.786749 30.184792 -24.590414 3.8071856 16.0529 1.4701097 -25.25772 2.9104335 -7.7898874 6.362958 20.732807 24.770039 27.859 -10.085737 -17.140333 3.5877466 -22.408009 -14.443424 12.65748 -11.589504 29.399336 14.888565 -20.00932 2.5125759 8.530749 16.8699 10.31152 -6.883423 0.10938757 -7.019017 29.18909 12.506949 -4.902466 -13.342014 2.3523118 0.053948075 -9.459918 -2.516806 14.67888 2.5344584 -4.293269 -2.2058115 7.017932 4.3613076 15.314926 19.049126 -0.008598253 -2.6961107 -8.053506 5.084919 2.749158 -0.3514826 -0.83016086 -1.2246832 -12.217523 -11.535536 12.41611 18.911304 3.978313 0.18045774 3.1052315 -2.786551 13.592294 14.0463505 0.957781 2.124375 2.3088217 -0.21830286 -1.6969358 10.176745 -7.893322 6.245138 16.606926 -2.558536 -4.0943904 -5.3939404 -10.280124 9.275595 -25.168335 -9.830354 -6.325067 0.31437224 -2.445697 1.7982689 -1.7286555 14.163051 -8.005474 -9.068008 3.167737 1.5569217 23.482748 -4.5175753 -3.7450705 -3.9560182 7.4340844 -1.5260696 0.82534045 -8.680539 15.821205 0.84618753 3.9405022 -7.3120165 -5.608652 2.024764 16.71976 7.643647 5.3791842 1.5300565 -2.6882358 6.6204157 7.9614706 -22.172117 -7.751681 -5.4963646 0.2087406 -10.727889 -2.3506129 -5.8508677 10.058546 -3.398108 5.596956 0.31746888 13.879057 -7.642301 -1.8147478 4.1239185 14.048572 0.42124653 23.243223 9.37659 -2.56254 -15.664106 4.0628986 1.3793454 -0.16016427 -7.8553996 -10.12421 -0.2693561 18.008419 -6.715334 0.39557832 -7.8355227 10.225195 -3.0753598 20.375511 2.1517365 17.657316 -7.459268 5.2405252 -21.792368 -1.049544 8.992561 7.862631 10.513333	(R)-3-hydroxytetradecanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxytetradecanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxytetradecanoyl-CoA.
121596208	0.0006253449 3.5379963 -3.8209016 -6.9087567 -6.7847953 -4.385571 -5.694646 2.7135894 0.27918634 8.172603 6.3322024 -4.121747 4.682741 6.7576385 4.7211967 -5.50583 6.197048 -1.1048383 -14.273486 -3.5714438 2.12891 -9.646393 -5.586617 -5.6681743 -4.748055 -2.5560715 2.5658343 16.192764 -3.0353985 -7.0624847 -0.6956063 -2.761921 1.4117266 3.8134913 9.186967 4.121283 -0.62020767 5.1996517 0.77122754 -1.852064 4.683512 1.5703455 2.6555324 -8.75535 -5.5208273 -1.7580084 -0.28833827 1.4069859 -0.23209092 7.2049375 8.260239 -5.670413 7.9789724 7.3564043 5.4071946 -1.0063107 -4.3700604 -2.375067 -1.4221046 -5.2640157 6.126423 -5.674844 -0.90738976 10.6084 -5.7165756 3.279724 4.590405 -0.22897251 6.168571 -0.24622643 2.9754987 3.6687694 -11.233438 1.487325 -1.111116 -0.16975197 -8.015018 6.078981 5.1788864 -0.021743596 -5.577931 -0.3237096 -0.70559263 5.823807 1.5297122 -1.8372259 2.994974 -4.423356 8.617957 -2.8395908 -1.7589065 3.0869207 6.444264 1.606481 -2.172487 0.9135296 7.2367396 1.8414459 1.0478746 -4.1664624 2.7912128 -4.889194 -8.960672 -3.585404 -0.09298189 4.524162 0.6421279 -5.030861 3.1137767 3.7647512 -3.4345708 2.0376394 -8.541254 -2.809727 1.7130207 -3.912172 -2.994866 3.0223696 5.691479 10.815769 5.9199514 0.6513555 6.3561964 1.5208023 3.4508672 -15.341678 9.938509 7.2860465 -2.208319 9.65719 5.9977627 0.7287259 -10.902723 6.624842 11.786573 0.14895009 0.095637284 3.6382613 16.09617 12.111837 -5.590634 -1.3922467 -4.6054506 5.545625 6.815867 -19.58181 -3.2614481 3.1217978 -12.737185 -0.091700986 -4.523736 -0.76796395 -16.52704 6.7019463 5.0499053 -2.540544 7.0667815 10.09398 12.705263 -7.438011 -12.444335 4.0143313 -2.016792 -9.2585 1.7058005 -0.874863 5.6156917 9.8064995 -11.1454115 0.10236731 4.486925 10.877179 0.3377006 4.027987 -6.0290933 -4.4054737 9.887357 10.477693 -4.0725536 -3.4880075 -0.72207236 0.9689484 -10.349991 -1.701784 5.1375933 1.5832136 -8.67846 3.7867196 1.4684552 1.5846926 3.0819569 10.123731 3.399246 -1.9666921 2.3326027 -0.048937142 9.54094 -0.092966475 2.3406653 5.2581663 -1.9450676 -2.3902447 3.0552132 8.127176 -1.5617371 -1.0520322 5.3494897 -4.763655 4.41136 2.5865672 -4.1120825 3.4803772 0.17440435 -10.070963 3.3317637 -0.36411184 1.2499202 0.4436813 6.1246014 -0.7380161 0.8593445 4.4101067 -6.670309 5.1234107 -10.0803585 2.8790097 -1.7579217 2.91684 1.271921 2.2555804 3.2870877 4.1328425 -0.6559532 -6.114051 3.078677 1.4476246 3.0355535 -4.1529565 -5.68305 -8.928613 -1.822334 4.1133013 -2.7377303 -2.1978457 -2.6452959 -0.10955587 0.7444321 0.13534012 -5.461904 2.576491 2.8968318 0.80729157 -1.7430397 1.663035 1.2597876 -0.63166237 3.8086848 -3.9946213 -0.8425871 -1.7982737 -3.4984624 -8.101328 -4.1506143 0.27105576 -2.1880596 4.94384 2.670866 3.401871 2.804825 -1.7380873 -2.4896102 -4.114968 1.7663454 7.398383 2.1681132 2.8793726 -0.31213337 4.1790767 3.945819 -0.3886709 -13.210386 6.6922812 -5.288365 1.6013181 5.509747 -3.8305626 -3.605138 -0.13017482 9.518926 7.0056725 7.2168655 2.292621 9.662922 2.1136112 -1.8030424 -10.6923 4.5061636 1.6793551 1.7108904 4.7516823	Yanuthone K is a class I yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by methyl, acetoxy, and trans,trans-farnesyl groups, respectively (the R,R,R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 17.5 +-3.9 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is an acetate ester and a class I yanuthone. It derives from a (2-trans,6-trans)-farnesol and a 7-deacetoxyyanuthone A.
71581258	12.760504 26.147058 8.920735 -16.937628 7.640211 -28.691996 -10.334739 21.113354 -6.618822 20.946226 29.712639 -23.247593 2.930002 5.1526203 5.4085064 -16.017824 6.593051 9.852507 -43.358692 10.799644 -24.261736 -19.612095 -16.573452 -32.992264 -21.441057 18.932768 5.3888893 30.996145 -16.177433 -21.471926 0.047172897 -10.134608 -1.1194768 21.32415 33.22139 17.594435 -1.1511478 36.881172 -2.78383 14.7460375 -12.777836 -17.26184 -5.7495375 -10.076911 -30.218842 3.3201196 5.31641 3.3211668 -6.9414034 14.43191 33.305847 6.5500503 23.841076 18.800266 23.32443 -17.19718 2.5846539 -2.780029 -7.2375445 -16.88334 4.3294024 -27.219612 7.260463 31.458061 6.535893 0.21709722 6.9515333 -0.08801028 11.027729 -8.845242 3.0869327 1.942168 -23.986687 13.6953945 -3.996521 5.9956627 -19.294432 17.817516 10.332166 7.635078 -16.625683 -10.856877 1.8111503 20.942213 5.43678 -2.4639294 14.109786 10.006139 32.18724 -20.000307 0.23120016 8.048977 18.07457 -1.7027595 -8.859336 -2.4590392 14.8458805 -1.1064527 12.008427 14.457499 16.81685 14.219319 -17.671412 -1.7502948 -16.726551 6.669923 3.0638437 0.35804975 15.897075 33.70856 -24.882418 3.1984391 -25.85903 -7.2864814 15.103024 1.4605386 -10.176605 8.224862 23.88548 27.336096 39.693317 0.87236667 -26.569212 0.068797946 21.794176 -49.02455 38.408436 33.364025 -4.072966 33.00303 29.24594 -13.833953 -21.45393 21.895119 34.20859 -4.367665 15.678232 1.9045016 42.71719 16.370272 -8.50418 -4.4802165 7.5776134 22.72998 40.400665 -44.366184 -11.5812845 42.055138 -34.049316 2.2409024 16.480734 -0.4069835 -33.224865 5.1746573 -12.651503 9.593215 20.555824 34.172215 43.472134 -12.203323 -27.523724 9.311099 -25.329481 -20.064674 23.249907 -8.251712 29.652689 27.41964 -22.973438 9.730951 10.182893 23.196999 8.086929 -3.9503646 -0.34566844 -5.508901 41.355553 13.815383 -15.1564665 -20.037037 2.5288627 3.501936 -12.49576 -2.8149583 22.642809 6.1864066 -7.003744 -4.3427606 11.64627 12.781877 16.125658 30.46402 -0.90465355 -4.5312557 -6.119989 10.300977 6.600008 5.7724886 6.691534 2.2406971 -15.002605 -9.933997 15.229135 18.273827 7.3843784 -8.013734 3.8438735 -6.710997 14.632129 10.182758 -5.3170524 4.2727833 10.885375 -12.332801 2.1231728 5.3485894 -8.688171 0.4192195 24.26933 -7.200199 -8.577862 4.3250184 -17.50473 12.406128 -43.2734 -4.1954775 -14.074583 -3.2504857 -8.097429 9.163117 1.6152072 15.242667 -10.807581 -13.747497 3.8947847 2.3205101 35.06854 -6.450456 -10.520491 -7.197939 4.2123895 -5.02992 3.0835834 -10.932905 14.180265 7.2341228 4.2796416 -8.022966 -9.447067 16.34707 24.492949 6.7844486 4.1598887 3.188801 2.1745918 1.2020698 16.563868 -27.591537 -18.284847 -12.756365 3.6543386 -15.62138 -5.9174466 -10.2239275 13.486866 -3.1507185 10.76899 -6.273984 22.433233 -10.087303 -9.653921 1.1641444 14.343384 3.0659592 18.453253 24.475224 -4.833965 -15.1098 13.711086 -4.8471727 -7.0975776 -3.577635 -15.371193 -0.96490896 25.452347 2.3454368 2.1849127 -11.83659 17.553694 6.862214 25.638617 4.526516 21.478909 -5.5040603 11.275045 -21.451815 4.993943 9.317889 9.272914 12.615833	(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA.
409	2.8082745 4.335286 -1.165344 -2.1958206 0.45972306 -1.0887172 -5.998711 0.77306366 -2.573371 2.822173 3.4524088 -2.3065324 0.5007023 4.6084704 0.7143304 0.56444556 1.9874879 0.8063778 -1.3940438 2.4520888 -2.7816827 0.8966577 -3.3715963 -2.670658 -1.737437 0.55446714 -1.378159 6.28178 -1.5986513 -1.2419384 0.63462555 -0.06795871 0.4310643 1.7684141 1.4466057 -0.8937408 1.8026094 1.1194841 -0.23302476 -1.6129466 -3.6321616 1.2972558 3.9513135 0.5623666 -0.6902555 -2.9171143 4.568839 -4.4557242 -1.2235274 -0.8571068 3.5063486 -1.8266842 2.8194551 -0.09337527 -0.44402435 1.234052 -1.3748782 0.61078537 -3.0490417 -0.042105123 1.7464435 -2.2951508 -1.6177866 4.3726296 1.144676 0.9161582 -1.1530017 -0.9410456 0.59377193 0.13414343 -2.0060208 1.6337258 -0.42212683 -0.9240634 0.3289982 -0.78643316 -3.7876465 4.532527 3.691369 2.1690912 0.8307674 -0.61318946 0.72569 1.2083606 -1.3385592 -2.1735156 2.2255013 -2.3915625 8.031893 -1.8808903 -1.6591656 -3.3096135 -1.7617755 1.1168993 -2.978424 1.8311951 -0.41635412 0.4879113 -1.5636392 -0.18879476 -0.07802139 -3.777093 -3.974357 -0.9153675 1.0517043 2.2769592 -2.417361 -4.602986 -0.42247504 2.5763648 -2.357605 -0.41573268 0.62500954 -1.2095673 4.0273714 -2.3652952 -0.0056300014 0.5096272 2.947516 2.2243664 0.9977936 -0.46776706 -2.4932413 -1.0310314 5.2545776 -5.7163186 4.991744 1.9768149 1.552005 2.680119 0.73479 0.3327018 -4.7320814 1.729193 3.991294 2.7119348 2.1197946 -1.7263887 0.9204554 2.9849188 -0.6434605 1.3411344 0.9376597 1.7055242 2.3315296 -3.7668703 -0.59874344 3.0949106 -3.7815702 1.2832519 1.9992425 -1.7156065 -4.1060357 -0.72534436 0.92429405 -1.2403302 0.30390498 0.10336326 1.36165 -3.3033876 -1.5596722 0.9776807 -4.536304 -1.9028797 -1.7721994 -3.0137713 5.6665993 1.4912285 -1.658755 -1.9682624 -0.8260047 -1.4087952 4.1518435 0.483445 0.18901376 -1.6514697 -0.77813804 1.5381352 -1.7215916 1.7276987 0.9699288 2.7236543 -3.512761 -2.640168 2.8683877 -0.26241556 -1.9914273 0.7749483 -1.5957661 1.3936278 6.1075897 1.2322731 1.5437355 -1.2679528 -3.1685264 -2.424099 1.1893407 -0.91256803 0.18816656 1.0374317 3.3433106 -4.27912 2.4161139 4.178445 1.9229246 3.2417634 0.4893317 0.808385 3.1090758 5.3160663 -0.9701702 0.62912405 0.07454346 0.8489965 1.0336336 1.3517253 -0.081403896 -1.4161856 -1.1165458 0.1479996 3.874837 -6.178912 -3.2909586 -2.596079 -1.6566283 -3.0671468 2.9796095 -3.3490207 0.814214 -0.60031754 -0.12900835 3.1337245 3.709201 -0.84431964 0.9037649 3.3475316 -1.7400956 1.2312796 0.6377514 -0.5940572 -1.122446 -4.680283 -4.216514 0.5459134 -1.9208833 -0.46789694 4.0562067 2.6213758 -2.2020237 -1.0815886 0.7779826 3.8455493 2.9133544 -1.8913643 -2.049454 2.9154336 3.6495109 -4.2315125 -0.5036331 -2.675336 -2.74521 1.3578233 -2.097822 0.9056017 -4.026623 -1.9836483 -3.5328155 -0.79541016 2.346781 3.8157167 0.30440956 -1.7160058 2.592435 5.726969 6.15519 -4.8697577 0.64181465 -0.059341572 -2.7963781 -1.730956 -5.099092 -4.723248 -4.5527563 2.551175 1.4722385 -3.5567653 1.0134867 -3.2408044 1.1496236 -0.57938063 2.5150762 1.5374748 3.8153608 0.1084326 1.9766824 -4.520926 0.41378057 -0.6092539 -0.43084925 2.920507	Nicotine N(1')-oxide is a tertiary amine oxide resulting from the oxidation of the pyrrolidine nitrogen of nicotine. It is a member of pyrrolidine N-oxides and a member of pyridines. It derives from a hydride of a nicotine.
122391336	7.299802 19.131393 6.6027527 -7.8530874 6.032917 -24.41437 -3.922213 15.083973 5.394843 12.909038 16.859945 -13.655784 -2.5576534 7.205926 5.305313 -10.365417 3.5500844 -1.5482528 -29.99734 12.095727 -22.632586 -18.534395 -19.054491 -15.177986 -16.45278 7.11296 4.4724884 16.531164 -7.3842893 -14.944967 -0.80184466 -3.6130662 1.2600343 15.239222 18.981016 7.667728 3.8275626 17.404594 -0.05311729 5.004485 -13.874828 -0.9336339 -4.276134 -7.864011 -16.640541 1.3271627 9.199053 -0.5015769 -4.074112 7.891415 23.083391 -1.5712433 13.491463 9.572081 18.123446 -5.240279 4.053375 -2.152681 -9.855859 -11.606118 6.242488 -11.316222 9.665418 12.189308 -4.282921 -0.40140676 8.647599 2.0150855 4.7825737 1.9243072 0.056191288 8.453417 -19.507385 6.017674 -2.678698 2.0652804 -19.009491 6.526228 5.747164 7.3547506 -8.4723 -10.9425535 -2.060358 7.3507185 3.059951 -3.8754067 13.19445 8.841448 14.6313505 -6.5884333 -4.8382 -1.1412579 4.9787893 3.3028235 -8.938739 1.8560083 14.441117 -1.1000687 4.3667746 2.448614 9.403397 8.176347 -9.954242 -1.8862529 -2.3283916 -4.7196684 0.23671272 -2.554174 6.8926835 20.512434 -18.354172 -6.616144 -11.747121 -1.254106 16.014183 0.101515844 -2.1055984 -0.2633357 13.808886 11.720328 18.684395 -3.345233 -24.977266 -0.6870048 10.841377 -22.233387 28.586452 16.045263 -1.8650379 18.906492 12.987539 0.37026224 -17.29192 17.715137 22.713097 1.8820269 7.2914186 -0.7941476 26.141338 14.14128 -0.5419969 -6.9114647 4.000382 16.90293 26.36032 -21.489134 -2.8426762 25.473957 -21.038721 2.6833923 14.336438 2.0199919 -23.028131 0.94708276 -4.181558 4.3005505 17.640411 19.70112 20.604963 -10.143791 -12.663056 2.9042225 -19.369593 -11.291097 8.23187 -13.130758 26.447254 10.773386 -18.44918 -0.80911046 6.139586 12.542577 11.172579 -7.619086 1.7275426 -7.4226418 22.989885 10.02281 1.2084423 -7.140737 2.6017346 -0.28463668 -6.6827636 -3.3501074 10.953024 -0.23098983 -3.6705163 -2.1573813 4.2391086 0.4874478 15.252928 13.818816 1.8788421 -3.524052 -8.714006 4.1413174 2.131034 -3.4879959 -2.5384858 -1.5175455 -9.5584135 -10.480003 10.991662 17.530655 2.4783378 4.6692295 3.3400161 -2.6429756 13.685966 13.625509 2.924719 2.102311 -1.0601015 4.6581054 -1.6620454 11.036639 -4.286522 7.67433 12.585823 0.34176287 -1.9492887 -8.008268 -8.131094 6.6195555 -15.934605 -10.851786 -3.8347366 -0.2822218 0.18023948 -0.9995798 -1.5902594 14.076824 -5.9177327 -6.6685266 3.5711136 1.2522513 17.732967 -4.751462 -0.9157518 -4.030581 8.266221 0.8753047 -1.2305988 -7.5683775 13.054732 -1.7465776 1.7101223 -5.266046 -4.3840322 -1.3975081 14.035453 8.17244 6.385445 0.25403342 -2.8169992 8.413507 4.8197303 -19.740799 -3.0026708 -3.1533575 -0.52774084 -7.684455 -1.9773513 -3.4862566 7.286227 -3.018535 6.033324 4.5938387 10.727179 -5.8795867 -0.21466705 6.5704775 14.072592 -0.3345499 23.706211 3.0221531 0.46617717 -12.922851 -0.813141 2.7984264 2.4282422 -6.864256 -9.847996 1.2200352 14.274105 -8.670573 -1.2362959 -6.97051 7.680449 -5.7402744 17.677235 1.0656626 14.436559 -8.112645 3.3741422 -17.860815 -4.5055747 9.150464 6.3435445 7.526421	3-aminobutyryl-CoA(3-) is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 3-aminobutyryl-CoA; major species at pH 7.3. It is a conjugate base of a 3-aminobutyryl-CoA.
3154410	-1.1455362 6.0204315 -4.173215 0.9874927 2.3615184 -6.7816167 -10.4463625 1.605749 -2.2875652 4.649482 1.7274413 -4.3711085 -0.58541065 9.247329 2.9447367 0.7622734 2.9836626 0.6295782 -7.76726 5.7952743 -7.7489815 -3.4408393 -1.9571114 -5.38179 -2.1006591 2.593442 0.17626593 4.3599772 0.6511267 -2.0051818 -0.2684658 -0.25506884 4.4519606 5.846609 0.47927678 0.9189446 5.692666 1.8014506 -2.7354558 -3.049775 -3.5378225 2.5389245 4.04437 -3.4764073 -0.9197573 -5.4102135 5.493169 -4.2726555 0.35374406 2.8552516 5.4624877 -1.3834224 6.00344 0.92316145 -1.8664547 1.5272238 -1.4827328 -3.6385615 -4.457414 -1.0180491 1.7965492 -0.3704988 -1.8774767 3.2419996 -0.81723696 -1.1107235 0.260351 3.372002 0.043478195 0.40530747 -1.2073882 5.3968964 -1.8038744 -2.2825673 -0.7990926 -3.0877585 -2.9915268 6.623009 8.281525 4.6617184 4.629892 -2.9772553 2.0376103 0.8585582 0.21361029 -4.0545945 3.291735 -2.6408315 9.476162 -2.3569386 -3.627112 -7.4338484 0.2105943 -0.012320921 -1.2860996 2.497706 0.09794484 -0.16925563 -5.988408 -0.6907352 -0.725867 -6.232855 -6.1864643 -2.430555 6.4120097 2.574114 0.7976117 -2.8322475 -1.0902356 2.5012085 -3.0855184 -3.3138676 -0.73491997 -2.8038487 6.4904003 -6.612127 2.337872 1.7149949 3.1510732 4.885409 4.8897862 -3.5377655 -6.9049625 -1.9365118 8.205741 -7.1492677 8.996999 3.6977146 -0.5803332 4.1177673 5.8353333 0.73472327 -8.897945 1.9147749 11.879397 5.525193 0.4452242 -4.2479753 1.195588 7.0549273 -0.8810836 0.82280767 1.8289075 5.042388 7.449096 -7.5226526 -1.9365681 1.4052556 -8.153189 3.6004405 6.194567 -4.926566 -10.971905 1.4679768 -1.766109 -1.7616096 8.917516 1.730619 0.22962153 -8.125564 -1.3531728 -0.41884848 -4.932733 -1.9335979 1.8096985 -4.647377 8.870618 1.0119977 -3.674033 -4.184808 -3.6692407 -2.964142 9.4321575 -2.2080548 5.305043 -5.107452 1.8321029 0.91341937 -1.93824 4.3814917 5.5090775 1.9766306 -4.792731 -5.3509045 9.056223 -3.584707 -6.994442 1.7242931 1.094331 0.91266686 10.297052 -0.3266853 -1.2077563 -2.1815472 -4.482624 -3.1992958 3.440851 -1.7006758 -1.4923242 1.6688211 6.051519 -7.8055544 3.029401 3.7389379 -0.17176452 4.0713105 -1.1640784 -2.830798 5.986709 4.243833 -0.48304197 8.069681 2.9143817 1.5799592 6.931989 2.378322 -1.6782479 1.5045857 -5.241318 -4.814414 5.5591803 -11.955261 -6.5908446 -4.0016003 -5.450078 -3.2361484 3.0946724 -3.1210053 2.9591753 -3.4986792 1.4118901 9.334066 4.7681465 -3.3422396 -0.5801332 2.8121436 -1.1254714 3.0287082 2.8583229 -1.9753891 0.25070977 -6.463532 -6.1750813 4.672961 -0.8714962 -3.3109295 5.2744865 1.9146099 -5.023535 -1.974501 4.220492 6.778883 3.9353833 0.9838691 -3.7780678 2.8428855 5.8595886 -7.350528 0.8958814 -4.322997 -5.018349 -1.0468293 -6.240672 3.103354 -10.271226 -3.2881308 -1.0762532 -1.6658659 0.8555362 4.431099 3.116928 -0.70819676 0.36346444 7.0806913 10.791523 -6.3804574 3.6988778 3.9358304 -0.85571337 -1.4610885 -7.4733877 -4.8599005 -4.016947 6.892757 4.86194 -5.1253467 -0.8936488 -2.5660546 2.8175435 0.039823204 0.35774648 0.4708264 8.86617 -1.742421 1.5312734 -6.63701 3.5459886 -0.6246692 0.21122706 4.4555507	6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is an organic heterotricyclic compound that is 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline which is substituted by a pyridin-3-yl at position 4 and by fluorines at positions 6 and 8. It is an organic heterotricyclic compound, a member of pyridines, an organofluorine compound and a secondary amino compound.
25022281	2.0024753 2.2792125 0.7908982 -3.3107152 0.36941934 -1.7190083 -2.2890282 2.1629899 -3.8914518 2.8624086 4.1018057 -4.0139203 2.048326 -0.38186255 -0.15234067 -2.172905 0.18946478 2.9287999 -5.0170617 -0.3160503 -1.7391045 -1.4219311 0.6202379 -6.249994 -1.8040323 3.3001542 0.41587156 5.3080764 -2.9517303 -2.8050723 0.28329206 -2.1590474 -0.786331 2.8739426 4.833274 3.3222086 -2.146188 6.1069794 -0.6751939 3.3423939 -0.13976936 -4.9056544 -0.31385806 -1.0717281 -4.387555 0.5551696 -0.91564614 0.89794403 -0.3102897 2.3247433 3.4013786 1.9957303 3.1280515 2.8811464 1.4358377 -3.4644978 0.12659423 -0.5384969 0.74307173 -1.9496506 -0.6810638 -5.457169 -0.060229465 6.9030614 3.1174521 0.54435694 -0.26791123 -0.8119631 1.8353745 -2.330209 0.5795611 -1.2441726 -2.6959662 2.3546777 -0.83395153 0.7495271 -0.74237156 3.8619785 1.1491352 0.5567112 -2.9868147 -0.015583485 0.71092147 4.5143204 0.71915084 -0.43108267 0.8137344 0.46672267 6.235538 -3.5704217 1.4614998 2.9092333 3.5163863 -1.2530698 0.06286679 -0.5976098 0.27833807 0.0775946 2.6225708 3.4645352 2.6404784 1.6485199 -2.6721401 -0.24268153 -3.8472006 3.276131 0.78405327 0.97814375 2.0976517 4.144321 -2.4332957 2.5777829 -4.6475163 -1.9164406 -0.14626925 -0.080800146 -1.8147911 2.6073327 3.2648666 4.9555397 6.190519 1.4141722 -1.16335 0.06355445 2.3848126 -7.930186 3.3574698 5.439405 -0.3231545 3.5100513 5.480582 -4.0403905 -2.1889527 1.5707132 3.3515708 -1.6747961 2.189195 1.0045588 6.096265 0.40658444 -3.085998 1.0235875 0.31074762 2.1085143 4.823181 -7.847045 -2.773769 4.947607 -4.09689 0.2378967 0.25747252 -0.49706173 -4.0902658 2.088014 -1.9969287 1.1574434 1.6360697 4.982572 7.0937967 -0.76780635 -4.8569913 2.1085498 -1.9659135 -3.4018168 4.1743073 0.9430245 2.1634822 5.277956 -1.997933 3.2763906 1.6865332 4.9308543 -0.9962624 1.0401087 -1.4606568 0.25107965 6.383756 1.8846513 -5.2855716 -5.3594494 0.38626218 0.76794 -2.5979125 0.032668114 3.7523685 2.0850093 -1.7831435 -0.28287455 2.3542638 3.9987137 0.6769185 6.612585 -1.0630769 -0.709152 0.6937009 1.6486081 1.6445006 2.5724323 3.1173162 1.4968531 -2.0321894 0.046265632 1.546892 1.1002752 0.70490056 -3.5362513 0.4595709 -0.9871143 0.69469917 -0.32993373 -2.4434836 0.4285465 3.301041 -5.0350857 1.1757921 -1.3281811 -2.1222477 -1.6216584 3.9025254 -1.9808409 -1.9548863 3.4867387 -2.470473 2.4761772 -8.861655 1.6773489 -2.8512614 -0.62407345 -2.8153572 3.2985556 0.6812595 0.85606796 -1.4804541 -2.298562 0.6318681 -0.20031705 4.8258886 -0.5778179 -2.4530015 -0.9125707 -1.5009657 -1.4371679 1.8940307 -1.0246433 0.923413 2.530026 0.5335535 -1.0037665 -2.3677912 4.50203 2.8294873 -0.61076075 -0.78420407 1.5667361 1.3918339 -2.087586 3.5467157 -3.037097 -3.6452055 -2.305718 0.99933535 -2.608171 -1.5235397 -2.4020073 2.3884149 0.59633666 1.7231312 -3.1693046 4.041855 -0.9165529 -2.6019483 -2.4345002 0.29761422 1.1609471 -0.90886486 5.534931 -1.3987325 -0.48289204 4.0696836 -2.6954944 -3.4448571 0.77758175 -1.8772663 -0.37275517 3.9414253 2.914378 0.64919466 -0.98287725 3.2261577 3.9659503 3.5466976 1.4436817 2.5688746 0.028424313 1.7840871 -2.715004 2.5714087 0.48798195 1.4908684 2.2249677	Undec-1-en-1-ol is a fatty alcohol 11:1 that is undecanol containing a double bond located at position 1; a minor tautomer of undecanal. It is an enol and a fatty alcohol. It is a tautomer of an undecanal.
129011059	7.5686936 6.996611 1.0400769 -2.6594489 -3.647685 -13.60606 -3.25931 -0.8044354 7.348042 8.912923 5.9656963 -6.1759553 -6.41893 10.378677 2.6360638 0.042276084 11.991308 -5.3309107 -15.301064 10.24997 -8.833342 -12.48831 -12.10625 -2.767992 -12.441449 3.7411566 2.1804361 15.633049 0.8467783 -6.394446 1.5864697 2.9450257 0.03673116 8.948519 17.757584 -1.825264 -2.4870822 7.3585005 -2.2193952 1.0557106 -11.302334 3.7325473 10.157451 0.9760771 -0.75798035 -1.2388915 2.7551963 -0.104921915 -3.8156269 12.477748 8.044338 -5.9018884 8.361807 -1.7883843 8.745336 7.7266684 -1.5339689 10.181279 -3.7756479 0.7328335 8.188194 -8.628443 -3.1980069 11.520799 -6.6386585 -2.494035 3.0951955 5.7212906 2.6339343 -7.4667697 -5.269539 4.4662223 -7.858877 0.6973208 4.0068936 -9.115008 -9.65509 12.714838 3.028047 4.620623 -7.03956 -6.2861376 -3.4393327 8.449998 4.365984 -8.425873 7.3134265 -2.5503001 12.046687 -5.733726 5.09416 -2.563139 -5.5241942 4.3264604 -4.048251 2.2853906 1.3246899 1.30892 -3.2547956 -4.0716944 4.841324 -10.3554325 -13.091427 1.3268087 10.755416 6.2427874 -8.560105 -8.487371 -6.182724 9.056121 -10.913029 5.8425393 9.93402 -0.62246853 13.596847 -10.432925 -1.3418804 1.155325 10.045573 9.395523 6.8151894 3.450561 -8.008648 -5.358055 8.887265 -17.243052 15.053186 6.2047505 -10.065762 9.716419 1.7984444 3.0091712 -13.218838 8.323862 15.611417 4.703158 9.638329 2.038949 12.363033 11.791676 -7.910037 0.49431586 3.1704228 5.744777 8.129608 -4.990015 -8.691977 12.187922 -7.94112 1.4811621 0.17325492 1.6154549 -6.567491 1.5343245 5.2089295 0.6850042 12.439613 6.2860813 12.414449 -5.471905 -15.130482 1.988883 -9.304386 -3.0553374 -9.828963 -4.808645 20.33169 4.689368 -8.616165 -3.114126 1.733211 6.6014934 4.1927648 0.5473118 -3.713045 -1.4055201 2.7424161 12.004043 -1.8415656 3.5111177 -6.7375493 7.0146017 -11.095857 -0.040216804 4.64389 -2.834678 0.9628893 -6.0839176 3.1401262 2.2301116 10.520886 8.530732 5.691155 -2.9696865 1.8033688 5.7356 6.552791 0.4471354 2.5483794 4.1732454 4.6294975 1.9701318 7.5696096 12.006581 6.996815 6.066816 2.2681935 1.528751 1.0421593 10.004675 0.3052014 -3.1362984 -9.137259 -6.3584347 0.90827507 6.0707626 0.5408686 -5.9430113 -0.69383556 -0.90214753 4.7983937 -7.6203804 -3.6431613 3.6952713 1.6686188 -11.513618 -7.3778353 0.85279727 1.5419456 7.4263487 -1.7354629 -0.5399238 5.818033 1.8030274 0.5374335 4.531716 8.012515 0.9414249 -4.7479286 -9.078639 -7.017023 -3.552703 -5.124808 1.9377658 -2.1027448 -0.21711771 0.022795722 3.4952657 -3.3029132 -6.735196 3.83504 1.6316937 -4.9739947 5.7290444 3.1183157 12.718953 5.3534675 -11.380717 -1.0076791 3.7239761 -9.031315 0.7918173 -2.6492739 -0.603455 -5.3352413 -5.829043 3.4138474 -1.1567819 9.941227 -0.19750726 -2.4633088 -0.64195085 -2.165101 6.3562427 13.473437 4.402223 -1.7758396 -6.632089 -1.042015 -4.439826 -6.423441 -6.7595696 2.116175 -0.46030614 2.3801017 -11.37649 -14.004927 -4.863231 13.693815 5.0866613 3.8885841 -4.8622985 17.495993 -0.023477957 -2.0131495 -15.666709 0.003338486 -5.6221256 5.5411854 6.0592856	5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide).
56927911	9.281953 27.119507 5.616721 -10.705846 5.5590096 -27.807049 -8.645891 15.36606 -4.2322464 20.0465 27.126461 -18.67412 3.986126 10.43081 7.837073 -10.594816 12.926039 5.903201 -42.6893 15.729043 -18.391424 -17.239063 -17.317484 -23.853897 -20.679333 11.942238 5.676112 28.02918 -11.484022 -18.456566 0.20892021 -4.982673 -0.2807117 18.737179 31.95817 14.52247 3.9739013 27.079494 0.21146053 7.7742605 -9.06942 -9.244765 -7.3433285 -9.219162 -26.529793 3.1014688 7.1643114 1.9085561 -5.0899463 13.4316225 27.532127 5.5862136 19.31507 16.630854 19.944134 -11.208273 0.61492825 0.30703527 -7.258054 -17.294846 4.9108214 -21.25641 9.784306 28.496239 -1.5231519 0.15944052 6.983453 1.142437 9.994637 -6.7462587 4.8225527 4.4690514 -24.02387 10.766476 -1.1637518 7.1935573 -19.905155 17.977276 10.106191 8.276372 -11.719356 -7.549704 2.608575 20.195889 3.6736832 -2.999331 10.550828 5.351084 26.042847 -19.398699 -2.0296144 1.3123604 16.30767 0.0929206 -8.330655 -2.219737 13.26682 -1.5364095 8.313862 7.525012 13.864257 10.463699 -16.709597 -2.4532309 -8.8090315 4.0491967 1.4957569 1.3004134 12.63422 28.511316 -21.903053 -2.2835472 -22.572828 -7.8462677 11.881667 -0.18976912 -11.409119 9.790642 19.638859 22.143711 31.033506 -0.59768265 -20.032404 0.80646443 20.733006 -39.93488 36.350857 27.554333 -9.291274 31.466864 22.431324 -7.48717 -21.232334 21.197943 34.361298 -4.5564413 11.474438 0.14104293 36.48465 20.818558 -4.2020364 -5.0570116 8.283419 20.127548 34.72182 -36.77923 -10.855905 35.516006 -31.659351 2.7258456 14.908285 -1.8875973 -32.762665 6.4830437 -10.519844 7.6832876 18.500658 28.553528 37.378777 -15.261775 -23.864098 7.0551486 -23.176067 -13.994028 18.354965 -8.79861 30.668156 21.973694 -18.109081 3.4728513 6.8509755 18.02513 11.351648 -2.7329614 1.5771823 -3.3171692 35.044796 10.787195 -9.318554 -8.101815 1.380828 0.45485014 -10.018557 -2.1355596 23.015186 4.086178 -5.121386 -6.767687 7.115601 4.888784 16.301329 21.47868 4.266381 -6.775935 -1.5185492 13.792526 8.574515 0.7474067 3.6341674 1.1873 -7.4009485 -8.213554 14.380102 14.330981 6.950632 -2.1100419 2.7915652 -9.070116 14.174737 9.6338005 -0.08799144 7.75597 8.286758 -6.497017 5.157873 7.795259 -3.5830376 1.142904 18.288708 -6.317595 -8.051841 1.5563564 -13.986586 11.360988 -32.14353 -4.222703 -14.425282 -1.0549542 -2.8224885 3.4536762 5.132446 13.58121 -7.593173 -10.394793 1.6615024 2.353465 27.673119 -6.710917 -11.636305 -11.286328 2.8847475 -1.3605357 0.5920059 -7.1345606 10.906146 3.437853 -0.8775667 -8.542631 -7.698113 12.461128 22.618332 9.156455 4.1068134 2.706236 2.4633553 2.2541194 13.943004 -23.086464 -15.011162 -8.666837 1.5117792 -13.479945 -8.890197 -6.677448 8.859856 -2.000919 15.727644 -2.026224 17.33098 -8.627584 -5.7048936 3.6634462 11.718939 -0.39379457 18.339487 19.46062 -4.4427752 -10.786483 8.8180485 -3.0891361 -5.425714 0.4037026 -12.105258 2.9066732 19.251667 -0.8725921 1.5997335 -11.977951 15.664523 3.0362267 17.588896 -2.6737595 19.41093 -6.176749 7.5910864 -17.235943 0.8476074 9.421334 6.5471373 8.350328	(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-).
24978530	-2.4846818 6.1295233 -3.0332994 -0.4238782 0.015554756 -4.9446383 0.35198322 5.8331094 1.2850405 -0.18791929 2.6594481 -6.793476 0.6575966 10.410021 2.0859308 -0.78194535 2.5512319 0.5088062 -12.952967 5.2732325 -7.953076 -5.285 -3.1615512 -5.5807805 -3.4887686 0.13946706 0.0075057223 6.8603983 -1.9000609 -2.7809174 -0.7654092 -1.5158172 5.27636 5.8206325 5.0380363 5.0095887 1.2293867 3.3462183 -1.8953549 -1.3173264 0.31832165 -0.4225605 -3.6564188 -6.4217224 -3.9914923 -0.5959958 5.537247 -0.33908212 1.3770143 2.6089873 6.0638814 -1.9323317 2.411495 5.2787247 1.8909262 -3.8447 -0.06921741 -3.9844985 -5.271153 -2.399581 -3.327749 1.4837283 4.0599403 2.5588143 -2.121189 2.0555594 -0.25616884 3.7256436 0.23522484 1.8798487 1.4335586 3.6706395 -6.11886 -0.8475119 -1.8220112 -0.71356523 -4.400604 5.240472 7.5341353 6.4534655 -0.5765732 -4.3720145 0.5526502 1.8582841 -2.2656093 -2.156887 3.3702462 1.3858576 6.6851664 -3.178498 -2.6669319 -2.0317583 0.6695217 0.37094575 -1.3927182 3.2219822 1.921441 -1.3561088 -1.6619091 1.2744888 0.22864088 -0.9616373 -8.084373 -2.5901146 4.0861626 -2.1181362 2.495678 -1.02396 0.87672985 4.520061 -4.9176574 -5.384862 -3.2400167 -0.87468266 6.374721 -3.0053694 3.1236596 -0.68790346 2.916053 7.242605 3.8739 -0.76979333 -10.684502 -2.0944664 5.0461574 -4.60455 9.010517 4.030153 -0.6051986 6.3701997 7.2450953 -1.0553547 -10.034479 3.7647557 11.071883 1.3681815 2.4288838 -2.6748934 7.463642 8.859873 -1.9247056 -3.2540948 -0.3909195 6.6599464 8.384985 -4.753539 -1.6475539 5.7351356 -8.386599 1.1127973 5.515381 0.19765133 -17.28137 0.52455735 -1.620067 -0.85332495 9.329213 1.4381106 1.3960135 -6.829954 -1.0658906 0.6074557 -8.634778 -4.1931553 4.952185 -6.6595135 8.0773 3.7419498 -1.8454086 -2.9422917 -1.6011095 1.4319746 6.779919 -5.483241 3.156372 -3.8315651 5.8934274 1.8970568 -0.563467 1.3652878 3.1783402 -2.3037806 -1.6097255 -1.3333734 7.383004 -3.3100786 -3.1041265 2.9565706 1.2742882 -1.698379 8.000799 3.4904351 0.3445533 -2.852877 -5.8218393 1.2492585 2.5698838 -2.589231 -3.8561404 -2.6806242 -0.03817913 -7.94977 6.374997 3.3348231 1.3520334 3.0469038 0.17909515 -2.4742558 5.4344444 3.7504585 -0.0999105 7.4777603 1.6749834 2.9028206 5.881155 1.4091232 -1.1715194 5.435346 0.39365703 -1.4038181 -0.38808703 -8.317454 -4.6958733 -0.17143615 -7.103273 -3.0144546 3.1876693 -5.1848874 1.5841538 -5.285019 -0.33342195 5.347869 -0.64780575 0.04879859 -2.2430418 -1.4989626 1.819032 0.024916425 2.8262 0.37276986 3.8269866 -6.200172 -3.3869865 -1.378864 3.0058382 -1.9018058 2.628395 0.07698825 -0.30307907 2.7645657 4.9793406 3.4640572 4.301195 3.1399665 -4.479716 0.4499168 3.0899506 -8.167175 1.7539065 -2.361773 -0.26104 -3.6351306 -5.4083753 2.6477523 -5.4366198 1.1712457 2.0074508 -0.34042397 1.4725055 -0.3552662 2.8896563 0.20587242 0.7957914 4.1979656 8.981851 -1.0731084 3.4696603 0.17868128 -0.017190225 -2.752502 -4.9271894 -6.580695 -6.8233337 3.3778088 5.184406 -5.1434717 0.48184597 -0.48143458 5.029427 -1.5482695 0.58231425 -1.8885568 7.740793 -6.0137243 0.53878003 -3.810961 -1.1414561 1.9099945 2.8851595 2.6765668	CGP 78608 hydrochloride is a hydrochloride that is the monohydrochloride salt of CGP 78608. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has a role as a prodrug, a NMDA receptor antagonist and an anticonvulsant. It is a conjugate base of a CGP 78608(1+).
5316113	-0.87184423 6.777795 2.0124433 -2.3133461 -0.03708575 -13.769132 -3.8389168 1.0443693 2.2112134 3.5485313 4.7632756 -5.7611456 -2.4370058 6.3858986 4.671145 -2.4284794 4.310475 -2.9729319 -16.177069 8.115028 -4.136969 -7.5075793 -4.172735 -7.359517 -5.1742864 0.8244432 1.9247444 7.4923115 -0.72794586 -5.1378474 -0.13249262 -1.0394294 2.8289177 5.052557 9.29005 2.973881 0.5996003 5.6434464 1.8384464 0.90359277 -6.492253 2.4037254 -0.41792923 -1.5314076 -1.9764254 0.023935141 2.4292808 0.8017238 -0.9822053 8.64824 6.4420958 -0.4427125 3.9944174 1.2165385 4.846442 -0.11403493 -3.6505117 2.9141932 -2.4797933 -1.349331 0.9718121 -2.6241057 -0.32934237 3.6102307 -3.2281141 1.3430626 0.77017176 1.8408972 -0.42806318 -4.2875686 1.9504334 3.8652608 -5.5942726 2.1552775 -0.97885704 -3.9165406 -10.507524 8.992251 2.429069 5.023793 -2.4707575 -5.3490605 -1.6566774 1.984956 1.080269 -2.0861685 1.2209704 -0.5802125 6.014074 -2.91915 -0.60409427 -3.7750092 0.9517527 1.8187218 0.25553364 -2.4743717 3.0534446 0.6941482 -4.2007008 -1.396283 3.6808999 -2.3632226 -7.9401035 -1.4694246 4.6050396 3.3713443 -0.18542364 -1.0445851 2.6706781 1.4677852 -3.137802 0.5191286 -1.2581854 -4.3592696 9.263349 -5.8947735 -1.4806647 5.016493 5.0361156 6.710567 6.196806 0.2685141 -5.7626295 -2.622393 6.0210667 -12.210106 8.651069 6.503786 -6.970188 3.4791446 1.2038602 1.0696713 -9.010489 6.626327 12.367986 4.1862493 1.8018153 -5.213916 8.044145 8.666782 -3.9892712 1.0338062 2.1828656 3.5880914 14.466197 -8.008339 -5.55908 7.519754 -7.1304274 1.8267765 7.7419553 -1.5854409 -9.659365 2.5901027 -0.3806231 3.335889 8.2011595 3.8298283 10.208086 -5.942299 -9.22319 1.3266629 -3.4548213 -1.9909883 5.8341603 -1.6909502 16.764784 6.2001495 -5.0210032 -1.2793106 2.9333422 6.0788198 5.8547993 -1.3153836 -0.022828013 0.40711638 8.338416 4.687434 -4.2901 -0.63539547 -0.69905686 -1.0403831 -8.845178 -1.1842109 2.5588508 -1.6086845 -2.669151 -3.298518 -0.7779421 -0.86754185 6.6818495 2.2582119 2.0041392 1.8583641 -1.3426992 4.2252727 4.4800367 -0.20262912 1.5222344 0.5547795 1.3169875 -3.3752832 3.3192995 6.7017584 2.2456522 -0.7400591 -0.61512727 -2.1421773 3.514058 3.7915277 0.40508687 2.8895924 -1.6399516 -1.8842913 1.6396155 2.9554949 -1.830165 -0.15423357 2.8416436 -4.629065 0.1449387 -2.114154 -4.4629107 3.8349285 -4.4143033 -2.9240007 -2.1516647 1.3182799 3.0900786 0.9440845 1.5995128 5.6077113 2.1023288 -0.12800913 -3.2360172 -1.718914 3.3956296 -0.80505526 -7.3012533 -3.4808211 -2.7374995 -3.563768 -1.8942318 -0.5628308 3.994406 0.75353646 0.38038695 -2.8474588 -3.4356697 1.0883135 2.671125 5.004281 -1.7951318 1.7822462 1.4809206 2.458511 2.984618 -8.122933 -3.131972 -1.9037697 -3.8167992 -5.0585194 -1.8655673 0.23987187 -2.9159677 -1.5202829 4.4763126 1.7610062 4.021833 0.594717 0.8747362 -0.8249526 1.4282398 4.837605 8.947365 6.044741 0.6472634 -0.16036472 2.5824382 1.3674924 -4.144563 -2.791559 -1.3705648 2.4654977 5.0604153 -3.970961 0.42901987 -2.6365604 7.407353 2.849837 2.3446488 -1.6657711 9.333208 -1.6298401 2.7160177 -6.9269404 -0.06673585 -1.255087 5.260976 4.413928	2-(beta-D-glucosyloxy)-cis-cinnamic acid is a beta-D-glucoside consisting of cis-2-coumaric acid having a beta-D-glucosyl residue attached to the phenolic hydroxy group. It derives from a cis-2-coumaric acid. It is a conjugate acid of a 2-(beta-D-glucosyloxy)-cis-cinnamate.
11398079	-0.7653139 5.007864 -4.9535146 -6.8474517 -4.5747585 -9.704119 -5.379221 3.692565 -1.3840938 6.583239 10.427429 -10.096662 4.9259415 14.606039 7.9324226 -2.113732 10.086007 -0.37751007 -18.423649 1.4723783 -3.5493293 -11.844457 -3.9290776 -11.834322 -1.5552659 -1.8388056 4.5347657 19.83288 -4.4334064 -2.9428887 -0.9063261 -2.2244568 5.566561 4.2971168 6.365903 5.3936095 1.0736552 4.126326 -0.32810402 -2.7186694 2.1312041 -1.3114412 0.63707274 -10.789748 -1.3133337 -2.8122628 7.2149005 -4.686494 1.9670732 10.665117 9.002442 -1.8084686 8.586758 9.97182 2.8962767 3.6084683 -8.734475 -3.6527352 -3.435382 -4.4935555 -0.47060952 -5.8650074 -2.1656733 9.655743 -3.781105 0.38530788 4.9560866 2.2123082 2.3670223 5.3014565 7.1084833 1.2631079 -7.109278 1.2327732 -2.341991 -5.0111327 -12.042615 11.382437 11.756463 4.811267 -4.3615923 -4.89335 -1.6632094 1.9536761 2.9658203 -3.2431474 0.58948195 -5.328331 13.156011 -3.7003696 -1.3483032 -3.0408895 3.3515172 1.3357219 0.44529247 3.2687306 4.214088 1.1506395 -4.3468165 -1.5739932 5.504589 -10.444848 -14.929177 -6.334063 3.9924564 3.9957418 -3.979659 -1.9638805 4.516395 -0.73698056 -5.8685536 -2.591025 -8.423323 -1.5699273 5.000636 -8.970379 -1.1198786 -0.6268729 6.8447046 14.978193 8.417249 2.4868562 -1.06025 -1.1205125 9.314003 -14.485421 9.949186 9.151245 -6.5962086 6.8725715 6.943837 1.0303576 -16.234852 3.938961 17.815586 4.760861 -2.7193289 -0.34940863 15.892643 12.7409315 -9.194297 -3.22811 -2.6645932 11.635984 11.772785 -20.593674 -2.706667 0.47499606 -15.391009 3.1590757 3.66795 -2.957776 -24.733433 7.6165032 0.35495153 -0.15503061 10.661929 9.065733 6.2556577 -10.717965 -11.623219 5.584228 -1.3262296 -11.226729 6.3122687 -3.49132 12.948963 10.040413 -5.9778557 -4.458204 -1.7733424 9.319024 5.6589637 -0.41765976 -4.1485376 -3.3495207 11.751576 8.060562 -6.758725 0.33605635 5.5995846 -2.9107056 -14.921832 -4.7594514 9.731191 -2.515358 -9.783027 2.9641914 2.3856726 4.023526 5.058316 8.774388 3.680442 -1.8529173 -5.8889675 1.8947647 8.673183 -2.8703184 0.84295607 1.698954 2.1395035 -9.741597 6.0331774 6.3621545 -1.4189194 -2.2917054 0.62124777 -4.965691 7.348334 1.3304462 -3.2245958 8.183546 0.4070523 -7.3833294 5.029354 0.94109434 0.6254262 0.97835785 3.9293604 -3.903122 2.2647948 -1.226421 -7.7495575 4.707028 -13.910457 0.7487939 2.8725517 -0.58447 0.29035175 -1.2956034 6.1264257 7.5849385 2.350205 -5.8000054 -0.13551396 0.5044326 -0.729782 -2.944873 -3.1736996 -9.083584 -0.04469938 -4.1682363 -5.1601534 -3.686075 2.2410083 0.5530952 1.5796846 -0.14052789 -3.0274897 4.370599 3.6121745 8.48713 1.1769558 4.1509223 -2.9927459 -3.6311834 7.3258495 -11.491321 -0.08866805 -4.0585155 -1.2730767 -12.336612 -7.3155437 1.6431562 -9.308179 6.1656647 4.262846 3.9269137 5.193954 2.8897667 1.108627 -3.9003477 1.761298 13.900435 8.582159 -0.56160647 3.688684 7.5212855 3.7884989 -1.7403264 -19.613306 -0.5770201 -10.382493 6.2583714 10.301259 -8.892799 0.3311543 -1.0096959 15.588365 5.563551 5.5333886 2.749079 11.957151 0.0907534 -0.41738003 -10.073525 5.5641685 -1.5737767 4.724329 5.361621	Tanariflavanone C is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5,7, 3' and 4', a geranyl group at position 2' and a 2-hydroxy-3-methylbut-3-en-1yl group at position 6. Isolated from Macaranga tanarius, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone, a secondary alcohol and a member of 4'-hydroxyflavanones.
13090820	-1.5087162 4.1916175 -2.4694576 -3.2658978 1.4690214 -5.3126597 -7.8481345 1.2931895 -0.7308774 -0.59377545 5.3688293 -4.991595 0.47953796 5.734418 2.4761555 0.033040285 2.0837448 0.26855814 -10.205133 3.657854 -4.22138 -2.409084 0.968951 -3.9544852 -0.75026757 -1.3484294 -2.00802 5.583019 -0.29391727 -3.7360737 -0.47484878 -1.9677141 4.2461824 4.4548793 0.058499075 4.5472794 1.7382013 2.3267205 2.6831522 -0.8065635 -2.7891998 0.2954241 0.15431708 -5.0359206 -1.1932937 -2.9424021 5.3801003 -4.394286 0.039060757 3.1431355 4.5381145 -0.19414178 4.419882 3.5327 1.0001104 1.4946313 -3.3844326 -3.551504 -4.4155507 -1.0525575 -1.3792754 0.19302541 0.16218165 2.726931 -2.150119 0.7964916 1.0347269 2.4716086 -0.27107123 3.1673727 0.8074707 3.2306652 -1.0903482 -0.9420943 -2.0856214 -0.20287548 -3.6459718 4.736547 6.587467 6.910792 1.2066032 -3.3841524 0.24833581 0.41445872 -0.22552057 -0.6333045 -1.0835704 0.12957755 6.6312475 -1.5180173 -1.901985 -3.5589368 0.35866582 2.2477777 0.8598328 2.1030846 -1.2760309 1.6828164 -4.521953 -0.2506589 -0.13308452 -3.0947058 -4.703156 -2.3978646 1.599772 0.19202659 0.62358934 -3.6582637 0.629143 2.6851852 -1.8979251 -4.1854033 -3.2629452 -2.248388 4.0060782 -1.4378376 3.1968112 2.4365065 0.5083938 2.5832043 2.9427655 -4.105738 -4.7622457 -2.1186953 4.789578 -3.757551 5.5833416 2.1448786 0.71352386 1.1200994 3.025394 -0.61610335 -7.409495 4.8601923 6.018509 3.9750772 -1.2475257 -2.5070853 3.8234708 5.4013886 -0.42425767 -0.9601439 -1.3268139 0.8430988 5.6066866 -7.282417 -3.0119004 3.386717 -6.216197 0.16073148 5.503834 -1.4780741 -7.5061126 1.2831166 -0.16396376 0.08655715 4.7812257 0.06528129 -0.2767892 -4.8853984 -0.79867977 -1.0229945 -4.570757 -1.9559927 3.2043862 -5.2565246 9.854133 4.2102966 -3.9230578 -1.6479772 -0.90116537 -0.39704633 6.0670915 -1.9933888 3.254412 -3.3504715 2.9710069 -1.7154272 -2.235908 -0.16992228 4.2668395 0.0047578067 -2.5977626 -2.1515913 4.673633 -0.1510127 -7.1586213 3.2206316 -1.8022735 -0.13242741 7.660362 -0.26950777 -0.17473692 -2.2069185 -4.121984 -2.969471 1.9534626 -3.3042583 -0.7305617 -2.205749 2.0101614 -5.749849 2.7745364 2.5572355 -0.36144456 2.169005 -0.05720139 -0.6333004 5.099197 2.4780738 -2.5248632 5.259843 2.6617124 2.237118 3.835787 1.8384365 -2.1737309 1.7259979 -1.0523615 -0.09717998 3.9314475 -7.5884366 -5.36161 -0.89920264 -3.8119676 -0.18778515 4.4617934 -4.9041166 2.4582422 -4.137885 3.2517562 7.1241536 1.2824959 -1.9057631 -1.2688098 1.6907997 0.3017381 0.88117063 -0.06254213 1.9437677 0.55832624 -4.1635876 -2.00815 2.0751112 -1.792173 -1.6989673 4.4731364 1.2148274 -4.001709 -0.34434593 1.8406799 3.306188 3.6153893 -3.3029149 -3.920771 -0.4570052 2.07967 -1.5334524 1.5254062 -4.9900064 -1.0660537 -1.2492423 -3.330045 3.8953786 -4.5822806 -1.2923542 -2.366762 0.48416036 0.5008775 2.6746838 2.3192081 -2.9329724 2.2066073 6.796293 7.852468 -5.354292 2.2046776 3.9428797 -1.7608433 -0.030680407 -6.9410744 -4.705969 -2.8622315 5.0699406 1.9786589 -0.799458 4.0547304 -2.214829 1.6024512 -3.17515 2.4160964 2.827921 2.859625 -4.618182 2.543011 -1.2604795 1.3962035 2.0446374 -0.34504953 2.9434633	Quinclorac-methyl is the methyl ester of quinclorac. Used as an agricultural herbicide. It has a role as a herbicide and an agrochemical. It derives from a quinclorac.
1055	0.13575879 5.958045 -0.27628732 -2.1554852 0.5386419 -4.023722 -2.011008 3.971618 2.14755 2.5638344 4.0201674 -4.4054112 0.53018826 8.334024 2.428602 -1.423551 4.0338583 0.0142662525 -9.665768 4.3259163 -3.7676234 -4.84251 -3.807457 -3.9362504 -3.684857 0.54250956 0.5352774 6.490299 -2.731329 -1.5968026 0.06684217 0.87117857 3.064641 2.8888638 3.9252486 3.463198 1.8742809 3.5674317 -0.7239771 -1.6100886 -2.3592374 0.62722075 -0.74085605 -4.3495116 -3.7530324 -0.086507216 4.880044 -1.8299617 0.9463338 2.5703475 4.014938 -1.6111816 3.2798939 3.3147683 2.672226 -0.6778331 -1.7601709 -2.3806312 -4.203428 -3.4077983 -1.2037336 -3.5670667 2.3155813 4.578649 -0.8982351 0.48533595 -0.7744476 1.2327247 0.8908906 2.1102312 0.3253047 1.4292935 -4.3989205 -0.09451744 -0.82705206 0.15255566 -4.510026 5.062774 3.4265192 3.260543 0.112181716 -2.3458061 0.81813574 -0.7634465 -1.4918619 0.7680774 3.983629 0.61467975 6.2179265 -2.77113 -3.0575626 -1.1962302 2.267563 -1.4225664 -0.69102085 1.4720845 3.7929773 1.0324539 -0.5654107 0.30843335 2.9944992 -1.3855305 -5.8183117 -2.0650818 0.65437627 -1.0048305 1.8370417 -0.2580367 2.2891135 1.8137933 -3.11256 -1.0037704 -2.2159245 -2.6420944 4.2112246 -3.066868 0.79269254 -0.623279 2.261328 4.7257366 4.2823563 0.95468056 -8.178269 -0.29402652 3.3174982 -4.681281 6.448157 2.6498623 -0.58114123 4.4708185 4.202449 2.1768034 -6.4984055 3.5031815 9.191032 2.0535681 3.1429138 -1.015829 8.38665 6.258202 -2.4097407 0.03276357 -1.7142649 3.719618 6.569148 -8.209091 -1.8732787 5.176349 -7.556541 2.4414139 5.8253045 -0.46236587 -10.427995 0.14246611 -2.3922007 1.9744866 6.668442 5.461014 4.614496 -4.8600235 -3.6305635 1.5914837 -5.4588914 -2.869734 2.8281221 -4.110106 8.928091 2.0066853 -1.9369006 -0.36479628 1.3868771 1.8521999 5.8746037 -2.0965908 -1.0968271 -2.116375 5.288325 2.0858486 0.68304485 0.512082 1.152552 -1.5182984 -2.9848156 -2.20368 4.4367194 -1.7271327 0.11084227 1.1950798 0.16696347 -0.30239773 5.019161 3.6949596 0.85816836 -1.1802909 -1.9084681 1.0449419 -0.18058605 -2.9074688 -2.1489422 -1.4122428 -1.2297767 -4.5889606 3.8730652 3.8510604 -0.054225527 2.0659552 0.22653687 -0.32717508 5.3684826 4.649366 0.6329087 3.6171792 0.9699583 0.9678571 0.26877436 0.86115575 -1.1915646 5.0790844 3.633265 -1.2426398 -1.8656859 -4.634945 -3.4138298 3.0626724 -4.499302 -2.9790258 2.5653765 -1.4199262 0.58762 -3.9252167 0.30576038 4.313361 -0.69351375 -1.0834914 -1.6361089 -0.10821452 1.6693194 -1.34391 0.31259376 -0.17108154 0.4954933 -2.412268 -2.094301 -1.3770533 4.3808193 -0.62452364 0.96934056 0.12916413 1.1827514 0.09045486 1.0084612 1.8408839 1.61307 -0.27265608 -1.5955623 -0.52020985 1.1522051 -6.5531316 -0.5496887 -1.7986125 -1.0847727 -3.4680412 -2.1545837 1.9428058 -0.74757195 -0.5989013 1.1956401 0.07860787 -0.45660666 0.273857 1.1768504 2.2513416 2.5703843 0.6073732 6.645024 0.63222003 0.820109 -2.0411856 0.76214147 0.31401694 -1.003732 -3.4209173 -4.408649 1.4748516 3.665129 -5.468252 2.409506 -0.30158955 2.7078478 -0.7922781 1.6928653 -0.77379537 3.6694648 -1.7583005 1.160888 -3.0472412 -0.5116455 2.346563 1.7467475 2.9078517	Pyridoxine 5'-phosphate is a vitamin B6 phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a pyridoxine. It is a conjugate acid of a pyridoxine 5'-phosphate(2-).
81721	-0.37189913 2.1535423 -1.2915825 -4.6766686 -1.8396039 -5.4063973 0.0048882663 1.5360392 -2.093199 -0.37793097 2.322177 -5.9846306 0.17791542 -0.33692598 -1.8491211 -1.978759 -1.7553138 -2.0055592 -5.7164407 2.698524 -5.2340403 -3.3995736 -1.4941257 -3.750999 -2.4931912 -0.11602533 1.8593786 2.9126592 -2.177874 -3.984862 1.5258932 -2.504176 -0.7109676 4.336325 3.358741 3.0422502 -0.7037912 1.8414799 -1.0308928 4.475773 -0.8362587 -0.18309774 -1.8805374 -1.5135571 -6.0660896 -0.77568835 0.53257537 1.1903279 -0.6296247 3.872757 3.5594053 1.2527544 -0.21107186 2.3012552 2.1729994 -0.020969607 2.70093 0.65161747 -0.836644 -2.7024238 -1.098681 -4.1343794 5.034968 5.205779 -4.048468 2.8707867 4.1702385 3.1534152 -0.45201415 0.33732212 0.04574895 4.4537816 -5.551705 -1.2075694 -2.8424644 -0.7214046 -3.1334362 0.5273988 1.1675744 5.432932 -4.324016 -0.62330186 -1.8782958 3.9099042 2.8858857 -3.5542798 -0.63851666 2.1923351 4.4893146 -0.29646948 -2.008074 -0.19485478 -1.2439469 2.529747 -0.7716001 3.035082 0.2656337 0.8805388 -2.9309213 1.7020481 1.9158971 0.4184266 -1.5721289 -1.5894746 -0.31928694 -2.245703 -2.5641818 0.5150661 -1.9851239 1.9356302 -2.4608598 -3.976404 -4.3676076 0.50501084 -0.09006378 -0.72455573 1.9254942 3.6898751 1.1254445 3.76866 0.9398229 0.55877036 -2.575159 0.48094755 0.9203254 -4.060837 6.114971 5.7208056 -0.688739 -0.1598029 6.8703494 -0.020727739 -4.47091 3.5029588 3.0530512 -1.3877795 -1.7911993 0.6939689 7.3147674 -0.23459229 -1.6146388 -1.358574 -0.7293422 2.5664809 5.003241 -6.980964 -2.074469 2.825913 -3.1857939 -0.49320248 0.13586272 -1.6830189 -4.503361 3.2680647 0.39325663 -0.9245114 2.4503925 2.522369 3.0046883 -2.2225583 -3.698643 0.2272389 -1.40449 -4.2247767 0.18792893 -3.5049474 6.467305 2.4263718 -2.0558655 -0.7705434 -1.9846554 4.3127685 1.1631199 1.2727784 -1.5395262 -2.6972487 6.6393228 5.509623 -6.5978875 -8.03294 3.3931856 -1.0960617 -2.8927166 1.7886354 3.881189 2.3273063 -2.144268 1.3174492 2.3170223 4.347135 3.881868 4.256497 1.7280746 -3.9122815 -0.27230537 -0.5807431 2.0268512 1.9953734 1.2983316 -0.72596604 -2.407143 -0.9628612 0.83984154 3.1957374 -0.8519619 -0.703396 3.5640068 0.79451865 3.0899467 1.6954731 1.5537004 -1.3527976 -1.041828 -0.18804918 0.45444345 2.2167664 -2.926862 0.11349226 2.4079702 0.52900314 -1.0293852 1.2076838 -2.7106392 2.012557 -6.2144303 0.6187659 -2.672337 2.1802514 -4.477897 3.856179 1.1849549 3.2944527 -4.4567094 -2.3571978 3.1023 0.76322174 2.2775526 -0.3778883 -1.2147236 -0.6866521 -0.041693807 2.2553356 1.1225771 -0.45898476 1.6359359 -1.586594 -1.5254114 -0.88232493 -3.0988913 0.22442058 3.9549913 1.9400004 -0.9648186 2.1548483 -2.108925 -0.13950942 3.3265178 -1.1135277 1.5435333 1.6690776 0.7966196 -2.6327155 -1.3971174 0.36647862 1.5766771 1.6823087 2.7819896 1.8647304 3.1393538 -1.7811838 -0.4907481 -1.9531218 0.5074035 2.2343495 4.104578 -1.2129349 0.5755844 1.485261 -1.3770382 -1.5579686 -4.534578 0.7785666 -0.28025252 2.9066937 4.687177 -0.35001725 -0.19010007 1.180439 2.3521643 -0.59246665 6.354517 -0.8460995 3.6857126 -4.4957094 -2.7474165 -5.267832 -0.9342885 0.5442633 1.7150409 1.8543712	Leu-Ala is a dipeptide composed of L-leucine and L-alanine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-alanine.
38853	-1.1909523 0.96536016 -0.6811393 -1.7746348 -1.2673764 -4.191498 -1.5376236 1.9960293 -1.4975169 2.4280195 3.1939833 -4.026227 1.9084945 3.9629269 2.766367 0.0023368 5.105816 0.5276976 -7.361604 2.2856455 -2.9307544 -3.7036743 1.069077 -5.7750645 -0.42138478 -0.4600218 0.49852276 5.857993 -3.1348863 -1.6827972 -0.8283311 -0.17422491 3.651794 4.579683 0.31098223 3.2158346 1.7065375 1.3281996 0.46228972 1.2149442 -2.2899823 0.71977067 0.6012254 -3.846353 -1.514811 -0.6748185 5.2766056 -1.7258822 -0.19472718 4.3490696 3.208936 1.2443503 1.8217448 1.9985782 0.12455486 3.4423606 -2.6988034 -1.8024075 -0.91626817 -1.9477409 -0.6418359 -3.3959503 0.93941027 2.8091588 -0.8119215 -0.82134247 1.5861847 0.96186763 -0.3569974 3.4814134 1.8599129 1.5040805 -2.9175723 1.6298953 -1.5482911 -2.4234083 -2.6760643 3.4556227 4.311905 3.340968 0.2554374 -1.9742022 0.110219166 0.59027994 1.410009 -1.9775062 0.7612115 0.609671 5.088349 -0.9845806 -1.0467795 -3.7433097 0.027829207 1.5396374 1.0151848 1.4399495 1.738251 0.48456186 -3.1701946 0.7891357 2.068825 -1.915276 -3.241579 -1.4667621 2.0142891 0.07202801 -1.427844 0.5126356 2.0446224 1.4146872 -2.55816 -2.4589257 -3.4419441 -1.4561374 2.610899 -2.113764 1.7246836 -0.4604491 0.9021167 3.6423912 0.77203774 -0.102670945 -3.3797543 -1.7433314 2.286849 -3.04908 2.9110312 4.72678 -1.7759281 2.6492748 1.964059 -0.10044004 -5.1022925 -0.0016915351 4.902953 3.11973 -1.8388984 -0.5248046 5.03883 1.7265267 -3.4382832 -1.1080693 0.14888519 3.2579882 6.8756795 -7.378933 -2.465538 1.900457 -4.7538586 2.1618578 4.363464 -3.5729039 -7.1349373 2.4222252 -2.457214 3.143911 3.9757278 2.0453534 0.7520076 -2.7585802 -1.9134216 0.15435837 -1.4881774 -2.6016827 2.2512517 -1.8494489 8.787302 3.9693782 -1.4553984 -3.3064816 0.14410864 2.1909914 4.275744 -0.7350434 1.9263237 -2.2673733 5.079739 2.206851 -4.4552245 0.96907026 4.3770094 -3.5126407 -5.211044 -1.3051536 3.07928 -0.2633992 -3.3669736 1.781658 0.10011119 1.2188954 4.2230916 0.32129535 1.4894291 -1.1522341 -2.3467274 1.9003315 2.435281 -1.5463243 -0.01890827 -1.142746 -1.5642598 -4.9273224 2.0958877 1.6368114 -2.3008368 -1.1729989 -0.09187247 -1.1292057 3.3956187 1.4068964 0.7622714 4.217594 0.5037792 -0.16354197 3.2425604 1.2553387 -3.2392573 2.8299623 2.259934 -0.9337168 2.0597868 -4.275205 -3.7303433 0.43098244 -6.3225574 -1.5976443 2.2923927 0.21587491 0.0099772625 -2.1631799 2.8594484 6.109171 -0.13638742 -1.0030563 -1.8414414 1.4912727 -0.10479705 0.65686965 -0.21425356 -1.8968184 1.3749834 -1.144489 -1.5170593 0.19600844 1.0801799 -1.7410805 0.6338805 -0.5837806 -2.3794465 1.3028558 2.4531245 5.4758825 1.5941544 2.0230246 -3.4178507 -0.17293581 1.5266899 -4.3733554 1.0017471 -2.2425256 -0.1618615 -2.5703712 -3.2944894 0.107523605 -3.0969996 -0.7840968 1.9632926 0.92694867 1.5999563 1.75629 0.8018708 -0.5832877 0.31851926 5.706786 5.754368 -2.7545862 -0.14712985 2.8511817 -0.288868 0.0012715012 -5.9115925 -3.68134 -3.9799113 2.0313432 3.9420068 -3.5395665 1.6806229 -0.2480312 4.269543 1.4973441 3.5600076 -0.8450726 4.876095 -1.8121312 -0.099016234 -4.4826565 1.9891964 1.0763037 3.010068 1.6832969	Alpha-methyl-L-dopa is a derivative of L-tyrosine having a methyl group at the alpha-position and an additional hydroxy group at the 3-position on the phenyl ring. It has a role as a hapten, an antihypertensive agent, an alpha-adrenergic agonist, a peripheral nervous system drug and a sympatholytic agent. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.
285666	-1.5026939 6.001123 -3.794026 -3.238162 3.1405735 -6.720397 -7.705475 4.4414153 -5.982155 5.4572372 7.9032283 -8.929867 -0.10572241 9.5634985 5.439713 -6.6466026 4.138909 -0.6300878 -14.346083 6.365458 -8.170904 -5.911966 -2.4780605 -9.202504 -0.076164044 1.3273658 -0.4222771 7.519844 -4.5759134 -7.12626 -1.3037232 -1.0513055 0.9326463 7.946332 3.2229586 7.220875 -1.7754594 8.605905 -0.9120786 0.18595232 -2.8881419 -0.8292281 1.08138 -3.3791895 -3.67932 1.1812767 9.580567 -4.855091 -1.7549568 6.569449 6.8783555 0.4562779 6.057228 6.515188 -2.7640004 -0.5803247 -1.5117453 -4.615623 -6.295075 -3.9760578 -0.00548476 -1.2404386 1.982929 4.5074573 -3.7427979 3.679511 0.04340881 1.5552562 -2.892706 3.2788506 0.54664314 -1.0975384 -4.130645 0.62447053 -3.3027694 -3.4294012 -4.0796037 8.968697 10.954764 8.625879 1.1609163 -4.524506 -0.6815882 3.7545605 -0.35557225 -0.55977 1.4570323 0.93309253 11.640371 -2.8263936 -2.2084103 -3.0839357 -2.5228474 1.3148276 0.26318192 2.6223686 3.5401456 -1.2939037 -2.3815787 4.8166704 -3.8620193 -4.7488737 -8.358229 0.3954072 1.8682961 2.1869876 2.2944536 -4.038186 1.6628797 4.1596756 -9.928693 -1.7296187 -7.254324 -6.0910597 6.744154 -3.8622756 3.380934 5.946444 -0.90977204 12.63489 6.721002 -1.3389081 -7.8469615 -2.8974848 9.631513 -9.8848505 10.555052 4.3181634 -0.26231962 7.2139564 10.842086 -2.220753 -9.86304 7.631569 10.561114 2.6500607 0.8870088 -6.2755914 5.3265457 7.9859643 -7.432271 0.007925866 -1.4291997 3.6388245 11.475845 -7.2424726 -3.7576082 5.8352594 -7.912373 1.3693771 10.037953 -6.719199 -10.129154 2.68746 -4.5942216 -2.4499896 7.2107754 0.95966536 4.851738 -8.462506 -3.805458 -0.62031716 -10.986137 -2.9841502 9.527168 -3.6451888 11.7631235 7.41477 -5.0873275 -2.1436658 2.9867063 2.7906127 9.165359 0.19980943 1.266511 -2.9787345 10.186362 4.982638 -10.49412 -2.8061 6.798197 2.1924922 -7.0586796 -1.6007406 5.3568563 1.1120374 -4.9391146 6.191861 -0.64920723 -0.046007857 9.427879 2.089768 -0.0629111 2.0243196 -3.5946932 -4.139228 3.1252425 0.5402052 -2.0222259 -0.9416232 0.89154273 -13.630524 3.617824 5.3167095 0.86325514 2.1446166 0.83474094 -0.74030936 5.88769 5.199663 -4.994628 9.648377 5.1090856 2.2609997 6.8075676 2.8014336 -3.8252196 3.455371 -3.2725174 -4.485708 -1.0997777 -7.272685 -8.293913 -0.73275506 -8.719394 -2.288153 8.264096 -1.5250193 4.5206394 -4.647071 1.8236382 9.990505 0.4164106 -3.305709 -1.3186988 2.0833688 -1.2950217 -0.12482169 0.7313353 0.4895232 1.0980136 -6.251072 -1.7653282 0.38710538 -1.0041798 -1.2655973 8.755661 -0.8935561 -5.64774 4.3393164 3.566334 4.887834 6.946183 -0.20303698 -6.924819 -3.5156167 5.9873934 -5.9379377 1.6354009 -9.331756 1.7161579 -5.583807 -5.9775763 4.3302536 -2.8148282 -0.2872134 1.5667201 2.1515965 4.1268425 7.343004 3.9097826 -3.2333777 3.7024207 10.105055 13.936276 -3.886916 2.2815232 3.6243348 4.1137853 -3.6637335 -10.191252 -8.230245 -5.7490215 8.344821 8.46571 -3.3604608 8.471602 -0.30481386 6.8934536 1.1596774 6.0359297 0.61035705 9.401999 -3.3189423 3.1631181 -8.352392 2.4497252 4.9480915 3.9632137 4.2987733	Hycanthone mesylate is a methanesulfonate salt resulting from the reaction of equimolar amounts of hycanthone and methanesulfonic acid. It was formerly used as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has a role as an alkylating agent, a mutagen and a schistosomicide drug. It contains a hycanthone(1+).
132282473	10.329029 22.555105 8.34735 -12.398677 7.380551 -30.577734 -6.3297143 18.805668 5.8184175 16.630196 20.296494 -17.372974 -3.3885765 8.757301 6.5053387 -11.73385 6.7941136 1.3843163 -42.93381 14.561036 -25.552982 -25.033615 -21.214273 -25.571503 -22.054043 13.350979 5.11249 25.752464 -11.176161 -18.724274 0.20035283 -5.073236 2.354646 20.520037 29.85878 11.623304 -0.3712225 29.944147 -2.772816 7.94051 -18.077715 -5.712663 -3.6161697 -8.33127 -21.91118 0.8070496 6.473885 1.7585752 -4.4294047 15.806195 28.174639 -1.2903479 19.573193 11.645716 24.627415 -9.7442665 1.7857919 0.923007 -8.927489 -13.274989 5.162424 -18.2724 8.300629 22.689062 0.1006059 -1.5443786 7.7697296 2.5116394 7.7145834 -4.5044518 0.7214952 7.1874895 -25.169956 12.864219 -2.9149866 1.0013818 -24.479008 14.96283 7.3687205 8.423042 -17.185467 -13.797201 -1.2405894 12.292353 5.5831804 -4.295865 15.478807 9.479236 25.388922 -13.905991 -2.9842675 3.5056605 10.634515 1.872358 -9.119017 -2.4101412 17.275377 -2.684674 9.02956 7.0273523 15.992562 10.760946 -16.2086 -2.352159 -4.0248566 2.914538 1.0830537 -2.8978212 10.313341 28.9315 -23.878014 0.30058658 -14.879945 -3.9418063 21.654766 -3.8293889 -5.9318523 4.0317864 20.986038 20.403727 29.220041 -0.2246972 -30.77336 -2.2237034 16.416042 -40.03744 36.7296 23.63069 -6.5769973 26.3334 18.761902 -5.374737 -23.980297 25.066483 33.80578 1.6122034 13.748729 0.7086642 36.490574 19.557144 -6.5918965 -4.9076805 4.7509007 19.926296 37.575394 -32.509686 -10.808176 38.672462 -30.691221 3.2502148 18.845285 3.2511654 -27.276686 3.1719828 -9.581366 8.869821 25.1386 28.838388 35.8745 -12.980341 -24.69625 4.7612433 -25.594307 -14.867368 15.120713 -11.018497 36.150307 21.417086 -24.043995 3.1182373 11.877851 20.803762 10.662023 -7.3291373 -1.0174997 -7.745026 34.616074 15.395017 -7.312432 -13.206247 -0.23615925 0.92380434 -13.361001 -2.570256 15.752214 2.2264671 -4.0297875 -5.663241 6.897339 4.971866 17.689087 22.426714 1.285588 -2.498055 -6.7775984 8.503421 3.9728522 0.4895535 2.048541 1.2459792 -12.879751 -10.613826 15.389847 23.078917 5.7261395 -2.217071 2.2733064 -3.7320123 12.289543 14.473794 0.10438585 1.3384812 0.6773412 -4.6931453 -1.8593565 12.199096 -7.4935718 5.5342116 17.568449 -4.114304 -4.718799 -4.420749 -12.581827 11.793557 -28.41428 -11.399562 -10.321926 -0.27210075 -0.8583236 3.523153 -1.2642702 14.804715 -7.265396 -8.561831 0.26389986 1.7760466 28.630062 -5.0809155 -8.337587 -6.7888565 5.4195 -3.4208877 -0.13532177 -8.905794 16.883575 3.1839 5.0816813 -8.795115 -5.8413754 3.116539 18.614008 7.5194573 4.0684414 3.2657843 0.018634446 8.454452 9.848465 -28.77563 -10.871763 -6.01755 -3.5728874 -12.390874 -3.4747694 -6.4226813 10.636013 -5.7477903 8.794626 0.11742365 16.947447 -8.279441 -4.314437 3.886412 15.394925 -0.13260707 25.586536 15.840714 -3.0692875 -18.05952 6.3090553 1.9991602 -0.8419194 -9.074791 -10.607872 -1.1579074 19.566532 -9.122085 -2.0183754 -9.751417 15.273244 0.5074657 20.423462 -0.33905214 22.760485 -6.2325635 7.3838315 -24.31129 0.26435542 7.6254473 9.783131 12.066168	Oscr#29-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#29-CoA; major species at pH 7.3. It is a conjugate base of an oscr#29-CoA.
135398744	1.352168 8.484837 -4.3111677 -4.794214 1.1422713 -5.2723026 -11.871551 6.5437236 -2.5120227 2.530532 9.566891 -13.448536 -1.3471439 16.858185 2.1541212 -5.4708123 5.1971397 2.761653 -12.069428 6.315782 -8.529178 1.4047748 -5.982064 -9.349081 -3.3054852 -2.2981837 -0.97224945 10.984305 -7.233804 -5.6493645 1.1845819 0.57987225 1.1482359 9.251761 3.6274061 3.8779514 3.0501552 4.1516395 -0.6459702 -4.693265 -1.2128056 -0.18678325 1.1594651 -3.2897077 -5.149529 -1.0474083 9.639143 -6.8595915 2.6073105 2.2268589 7.2538214 -0.6074152 2.9454303 4.5810437 -4.660728 -1.0382442 -3.2976682 -5.549286 -8.69561 -3.5203283 0.7105341 -2.6448076 -1.7863308 7.142427 -2.7501538 1.3868937 -1.7690098 2.0772667 -0.16618489 5.6657686 0.6881056 -3.4349184 -4.5192094 -2.3242104 -2.591762 -1.869417 -4.7380257 13.647409 12.559475 11.006645 -0.75254273 -6.328625 1.7027149 7.8199644 -0.79684323 -2.4693918 1.313776 0.4155337 14.743745 -9.02385 -4.0564995 -4.713847 -1.113701 -1.0227023 -2.6680222 6.7776475 0.1561665 -1.7930932 -3.1387856 5.251125 -3.571017 -6.3006105 -10.35016 0.92951745 2.5530102 2.7987087 3.125391 -4.3557897 -3.0842214 7.9688964 -5.3879848 -2.018883 -5.3004875 -5.474131 11.35175 -4.141755 2.0393577 3.525877 5.9839478 10.516144 5.7831526 -2.3387296 -9.263462 -1.1606628 10.428617 -8.480517 15.063645 6.4252625 2.3180726 7.1685777 8.127673 -1.881221 -14.407368 8.364893 13.627251 3.8297052 4.596119 -1.6364793 6.382518 10.391774 -4.548521 -2.1261868 0.7094406 5.1084995 11.278104 -4.375184 -7.8589416 9.807057 -8.156785 1.849876 8.737935 -4.0494733 -13.33745 -0.6274983 -4.945457 -2.6854405 5.280092 4.3735375 5.270381 -7.2750025 -3.8049285 -0.85350454 -15.82149 -2.5061808 4.6627865 -10.604614 14.419525 6.8798223 -5.208535 -3.2480285 1.3109115 -0.7471179 9.957215 -2.6175528 2.7918718 -1.1781844 5.374584 4.793272 -4.9157534 2.1636178 6.227434 2.2176993 -3.1211154 -2.3962932 8.559207 -2.8457193 -4.356938 7.5898986 -0.50441384 2.0726967 11.360133 0.8022432 1.3758949 -2.3591852 -4.910007 -2.984203 -1.4022356 -3.1910446 0.51161605 1.3875104 6.1165633 -9.801485 2.3217652 4.2565627 1.3232412 7.9123573 2.5287871 -4.618779 6.601765 6.8471813 -1.1655878 6.185508 4.3995776 7.7558746 7.764831 3.9953146 2.676058 0.32756746 -6.729359 -0.43638384 3.8062239 -15.036664 -9.922915 -5.5475225 -10.954274 -3.730258 5.4559226 -8.189805 2.1997828 -4.2528095 -0.7138111 7.6606774 2.300503 -4.8927336 0.6935471 3.1109872 1.9756522 1.9776038 2.704376 -0.02226837 1.6741892 -11.708497 -7.368525 -0.18807098 -3.0973973 -2.7426467 8.615863 1.5475614 -5.794974 1.3261821 7.2899027 7.1678157 10.287519 -1.267575 -7.9381914 0.61876523 4.6567416 -7.1599703 0.88465756 -11.267607 0.14593603 -4.252738 -10.166833 5.640832 -6.3393846 -0.712111 -3.9864333 1.0322489 3.3878393 7.624885 3.3531432 -3.864501 1.2031296 10.614725 14.425269 -7.09819 1.1295277 0.93900466 -2.2428875 -5.1796165 -11.522647 -5.630466 -7.6154547 8.189551 7.9599776 -4.0008483 4.8679004 -2.6145506 5.6008096 -1.5032458 3.9107773 -1.4285886 13.269088 -6.397074 2.2297475 -8.225995 -0.40025213 2.0424666 -0.4823879 4.744558	Sildenafil is a pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl group at the 5-position. It has a role as a vasodilator agent and an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor. It is a pyrazolopyrimidine, a member of piperazines and a sulfonamide.
1738	-2.2261884 1.5578531 -0.6733601 -1.832122 0.23966165 -4.4982204 -2.199962 0.84075534 -1.4482305 1.1044029 3.34547 -4.839102 1.1212711 5.253474 3.1216204 -0.60949284 2.3349917 0.35061064 -5.8808727 3.4060755 -1.9897892 -2.4155571 0.8915918 -4.6645346 0.5657423 -0.11283703 -0.30803105 4.865528 -1.7707719 -1.9889121 -0.121387154 -1.3250501 2.611124 2.7797134 -0.1858241 3.2066135 0.19628328 2.3738263 0.5875401 1.0188338 -1.8445369 1.7412379 0.40732664 -3.2064006 -0.55935776 -2.4603875 3.7975345 -2.239688 0.5502719 3.5285153 3.2280173 0.0092690885 2.218534 3.110372 -0.26149085 0.8063262 -2.0939965 -2.27931 -1.5057745 -1.0414116 -1.7293468 -2.0674562 -1.185546 2.58113 -0.8368158 -1.0166111 0.47309193 0.089645065 0.21353608 2.069329 1.5124171 0.5730524 -0.7802886 1.1106174 -1.2002598 -2.0308044 -3.4914925 4.1379304 3.22467 3.778614 0.2564091 -3.2295723 -0.20191951 0.29913095 1.1426055 -1.1538438 -1.383174 -0.6950965 4.615326 -1.6971372 -1.2591578 -1.916451 0.66214603 0.7037791 1.701043 1.1441848 0.92006785 -0.20981534 -2.4556317 -0.75803065 0.2850017 -3.4880817 -4.097811 -2.457306 1.417865 1.2004873 -0.5377777 -3.2415922 1.2408975 1.093784 -2.1198308 -1.4549379 -3.3861885 -1.1673847 2.8804471 -1.7818978 2.6234148 0.4995724 0.38273248 2.7021885 1.928871 0.2131247 -2.9266236 -0.8343921 3.5798335 -4.293098 2.9147227 3.6090677 -1.8003821 0.9238809 2.4231715 0.6933393 -4.4375486 0.7069195 4.3438625 2.4931464 -0.9274449 -0.9935465 4.3312006 2.7365258 -2.531631 -0.33072427 -1.2124261 2.2051148 5.8271756 -5.577585 -1.5627456 0.8186825 -3.2274477 2.1778183 4.2952156 -2.205946 -7.171719 1.37712 -1.5661415 2.31764 3.9993367 1.2263654 2.0865293 -3.4587605 -3.9133835 0.038150035 -1.292406 -1.9109395 3.9123936 -2.596379 6.697277 2.913889 -1.912585 -1.0946004 0.9079329 1.2107182 3.8838043 -0.23030671 1.5053399 -0.96601486 3.7698703 1.7369283 -3.4244392 -0.2684414 3.9584446 -1.3553215 -4.2454786 -0.9816665 3.460611 -0.38138446 -3.7511957 1.3468977 -0.2303924 1.5243165 3.4698403 -0.27419573 1.3336277 -1.060293 -2.869503 0.6131457 2.2179043 -0.39505187 0.56637424 -1.3231505 -0.85633606 -3.2604163 1.3192743 2.169778 -0.64444155 -0.43247572 -0.08186644 -0.27400988 2.8731816 2.3820434 -0.8240217 3.0097215 0.6837059 -1.3416057 3.2724435 -0.074840635 -2.8225963 1.2320952 1.5088098 -1.6984406 1.4635563 -2.823174 -3.6865404 1.3810785 -4.5960913 -0.2855095 3.0940254 0.30543995 -1.1524366 -1.9459513 1.8998208 4.665093 -0.57816863 -1.899637 -1.3177941 0.75370306 -0.21796125 0.37905952 -0.9219728 -0.74524313 0.48612642 -1.6827242 -1.5424033 0.21397786 0.8761547 -2.301225 1.2900589 -0.35771817 -2.1262102 0.5668162 1.4461977 2.8525612 0.80839705 0.14262569 -2.1063313 -0.6045796 1.7899567 -3.012941 0.03677222 -3.1112728 -0.34621644 -3.7533076 -2.512636 1.6235247 -3.4497733 0.0023300946 -0.26257712 0.04783909 0.43459496 1.6590788 0.3686722 -0.94150656 1.2995986 5.1900287 4.8536487 -1.737381 1.1226066 2.3320043 0.25423667 -0.5335004 -5.210197 -2.9899914 -2.6566138 2.6572773 3.5960479 -2.509749 3.0143332 0.062254287 3.986076 -0.4607948 2.733983 -0.29677638 4.0922947 -1.8380295 0.6737937 -2.6776183 0.8301858 -1.0271261 2.4145045 3.474142	Homovanillic acid is a monocarboxylic acid that is the 3-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It is a catecholamine metabolite. It has a role as a human metabolite and a mouse metabolite. It is a member of guaiacols and a monocarboxylic acid. It derives from a (3,4-dihydroxyphenyl)acetic acid. It is a conjugate acid of a homovanillate.
86289940	-2.816963 4.1731076 -2.2848387 -2.3398519 0.0535957 -5.784561 -1.0749052 3.6724305 -2.3631217 0.8202658 3.251722 -8.276705 2.0234091 2.6846998 -0.4583854 -1.8613107 -1.3086102 0.03858713 -11.136206 5.39328 -6.949253 -3.6489298 -3.912424 -5.647758 -2.6849916 2.7825258 -1.403498 1.3954422 -3.3234367 -4.8337016 -0.70630836 -1.1273848 3.8390982 4.6225495 3.286966 2.578872 -1.1993434 4.0057764 3.300509 4.3342075 -1.9074146 -1.4785197 -3.7160053 -1.1841116 -6.758383 0.03810002 0.5838551 1.109083 -2.9533362 3.0556505 3.6015446 1.2303951 0.64623606 3.8722982 3.2061388 -0.5591508 0.8154632 -1.3655157 -2.34012 -3.5214818 -3.2158215 -2.9995546 4.6841154 5.1750636 -5.346465 4.1454263 1.0804182 2.539585 -0.86827743 2.284307 1.6702535 4.706568 -5.3192825 -2.373047 -3.5519857 0.25467032 -3.3650775 1.1216812 1.7155397 6.709358 -2.7114773 -2.0912702 1.0812002 5.1959105 1.4159002 -1.4803922 1.6898279 3.0327306 2.7600017 -0.09852852 -3.0209942 -0.67464054 -1.2880647 1.8851987 -2.2709773 1.7222953 1.6350384 -1.5946656 -4.0659666 0.26552165 2.8280528 0.8768177 -3.4711356 -2.5509725 0.5098479 -3.0992303 2.6329284 0.4943635 -0.6330659 1.7583032 -1.1746806 -2.7806764 -4.39667 -1.0120175 0.29993472 -1.539704 4.0635743 1.6124108 4.841057 4.843255 1.6686796 -0.5621974 -7.977697 -1.5186688 2.86289 -3.066406 7.888661 4.651244 0.13562518 0.23367178 7.623828 -0.3896638 -4.3540225 3.1670008 7.5540757 0.2841817 -0.4902494 -2.3214896 9.660181 2.075275 -1.2016137 0.1952638 2.9953375 6.72775 9.120715 -6.3459444 -3.046154 4.608784 -6.132516 1.674594 3.1125677 -0.45463705 -9.22163 0.49416792 -0.7466177 1.0246989 6.987772 3.4605145 3.6435862 -3.2133484 -2.6145167 2.2148938 -3.03008 -3.8512166 2.444896 -7.435695 8.321869 3.098634 0.1310111 -0.2603031 -2.8328686 1.0275778 3.90604 -2.3195817 1.6683861 -1.918545 8.845965 2.057518 -3.0714452 -5.8084574 4.636045 -2.510433 -3.6897616 -2.1085253 7.906683 1.4276209 -4.704311 0.21377513 3.8544912 1.2643548 10.4624815 5.729159 1.8416873 -5.216726 -3.9913275 1.9773794 -0.1345312 0.533097 1.312298 -4.430696 -3.0771165 -3.9024758 3.128937 1.3940872 -0.719614 0.3428501 2.0411048 -1.3426398 5.277452 3.9666786 1.1023614 5.390057 2.0973105 2.5590281 5.449991 2.8059824 -3.651263 2.8015757 3.5193584 -0.4059465 -1.1649222 -2.2119527 -4.1688604 2.3447335 -10.065106 -0.93266535 -1.7272851 -2.8213742 -3.200913 1.6403731 -2.0956526 6.8854136 -2.659454 -4.167547 2.0397232 1.5504 3.0517325 -0.30595246 1.1124918 -0.45438904 2.0738184 -2.8545747 -1.6433556 -0.8755822 0.38288283 -3.7639391 0.4102111 -1.5077127 -2.911061 1.5549418 4.429723 3.7656686 -0.46922505 3.740375 -3.7657518 2.4540458 5.6487775 -8.791207 1.212271 -0.9824869 -1.568263 -4.725091 -1.7321547 0.81945896 -0.29343757 0.5044408 5.214012 1.7365184 3.9764948 -1.0301516 -2.8717704 1.8197595 3.3517816 5.241902 6.493775 -2.6772707 1.3856716 0.88847685 -1.3407799 -4.174433 -4.687941 -3.6546571 -2.8571439 1.8357742 6.714629 -4.1121693 1.3946761 1.2038107 3.7120817 -2.6818604 8.258999 -2.1013184 3.1689177 -3.9881418 -1.0225157 -3.2460415 0.6044088 1.7727106 3.1345649 1.7431521	S-(5-histidyl)cysteine sulfoxide is a L-cysteine derivative that is L-cysteine sulfoxide in which the hydrogen attached to sulfur is replaced by a 5-L-histidyl group. It has a role as a marine metabolite. It is a sulfoxide, a L-cysteine derivative, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a S-(5-histidyl)cysteine sulfoxide dizwitterion.
71581252	12.367851 27.782398 8.624887 -14.350889 4.677534 -29.391422 -11.4038925 16.801264 -7.642552 22.266844 33.061256 -20.492838 4.1428046 8.15059 7.919813 -14.533555 10.9829645 7.8965616 -43.045265 14.015709 -20.957632 -19.29429 -16.651505 -27.150251 -22.485743 15.26535 6.6260877 30.436172 -13.722488 -21.52523 -1.1643567 -10.311142 -2.892626 19.097746 34.612 17.386032 3.2519102 31.109222 -0.5444709 13.013692 -10.734959 -13.670583 -6.3591046 -9.4307375 -27.041319 4.991127 7.707259 1.4846629 -8.430647 12.4925585 33.144108 6.5559764 22.876171 17.650526 21.845953 -13.139115 0.49380562 -1.0402572 -8.045435 -16.33153 5.967112 -23.487585 6.5334253 27.268007 1.7767017 0.51468515 9.774317 1.7096171 11.329923 -11.571239 6.187279 3.7112513 -23.065962 9.457873 -2.8807366 6.866767 -22.015867 17.285004 11.703499 8.750983 -13.093277 -9.968597 2.0889263 21.155195 6.105783 -2.991958 10.032998 7.6662664 28.202768 -19.59031 -0.97850984 4.1596737 17.482977 -0.80382067 -11.320088 -1.3459588 13.923905 -0.8618216 7.6435375 9.585327 15.056017 10.145219 -17.00724 -2.5352373 -14.108827 4.139596 0.3576944 -1.4508308 14.716066 31.050587 -23.821249 -2.235513 -26.240528 -8.356112 14.194561 3.9261692 -12.744506 9.875127 21.827618 24.105816 37.537315 -2.9193769 -19.758583 0.098737136 24.157072 -47.29357 39.640278 32.693428 -7.9947324 34.127533 25.280275 -11.561936 -22.166733 21.482534 34.173218 -3.6856472 13.506246 -0.6031415 39.56474 20.20711 -3.9144485 -6.045909 8.156083 21.99949 36.819786 -40.687428 -8.978998 38.616035 -30.92874 0.755172 13.793203 -0.8848772 -33.590717 3.5262702 -9.550842 7.503534 16.798553 30.332972 39.784576 -14.482598 -26.148655 10.517466 -21.45983 -17.123962 21.983774 -9.63121 27.348104 25.220478 -22.20232 6.5817986 6.7564616 20.531815 10.281974 -2.3009279 1.817572 -3.6672978 37.801758 12.662327 -8.325119 -12.482443 2.5093317 3.578165 -12.3435545 -3.9114645 21.035042 3.240808 -8.603297 -5.0659018 9.062813 9.0119095 16.359995 25.83658 3.281279 -4.871262 -4.611179 11.6550255 10.3718 2.4664109 4.969581 1.848455 -10.541104 -8.593851 13.899294 16.00707 7.9581428 -4.0963645 3.8746328 -9.277657 16.1825 9.202308 -3.3248086 5.848559 10.780196 -9.326448 4.122689 5.6874375 -2.6050336 -2.9795349 20.214071 -5.9831634 -7.528149 5.946754 -17.266014 11.030588 -37.290737 -2.8937786 -14.437157 -3.3238523 -5.9903774 5.1847486 5.3396473 14.93518 -7.5106063 -14.111027 5.4344115 2.4047632 31.550814 -8.591322 -12.595324 -11.67077 4.5996666 -2.343293 0.77592695 -10.139555 11.634598 5.5663147 0.6075183 -5.2715616 -8.524136 15.92176 25.337093 9.988379 3.9829404 1.738326 3.0279543 0.70660186 17.265871 -22.033697 -16.906631 -12.700292 5.3008065 -14.748011 -7.386914 -9.127542 10.2205715 -1.8509558 13.866177 -2.1869676 20.714415 -9.685639 -7.8673434 3.7381296 14.262346 3.1971943 17.814863 21.812416 -2.1714115 -10.851278 11.188977 -3.0853195 -6.588791 1.5087898 -13.741983 2.8588057 22.11473 2.9475994 2.3466046 -14.142433 16.113638 4.7652965 22.358015 3.0460188 19.770414 -6.938711 10.57748 -17.354261 1.5566071 10.158235 6.6032553 10.058531	(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA.
86289907	2.4836323 11.279087 -5.620024 -3.1934044 -10.231613 -19.404844 -13.149221 -1.7082608 12.339916 16.574898 4.9341173 -5.6227784 -7.136871 28.559746 11.51366 1.6678729 16.349304 -8.430067 -36.15611 20.8234 -12.976092 -30.172977 -20.840605 -1.5353354 -17.594797 3.436341 -0.97432125 26.604616 0.9926184 -14.617987 8.178134 -7.057376 -0.031915583 17.43535 28.394054 -0.43499106 -6.0016484 15.966637 -10.352436 -5.2945642 -11.657955 16.941822 12.830289 -5.7163835 1.0975895 -17.585411 3.8567572 -3.0233 -0.13860133 25.096983 17.312532 -17.369343 19.255594 -2.0244398 17.493343 7.6260858 -8.773951 11.24405 -10.147929 -1.2368764 14.11727 -13.506696 -5.94205 27.01823 -9.498988 -6.7244635 8.452544 17.70392 4.781806 -10.595344 -6.949462 6.8609157 -22.77206 2.3050323 4.829743 -9.725277 -21.852861 23.846434 7.530026 16.316216 -17.929325 -3.2957175 5.119794 11.668101 6.8891454 -15.136687 12.295445 -11.337179 27.107374 -11.067637 -2.823215 4.5150294 0.077118546 5.711343 -9.442348 7.2988095 5.948134 4.53631 -0.44099885 -11.270377 9.218933 -17.612665 -20.918196 -1.1061813 21.826109 7.945564 -2.5538185 -17.271017 -7.6195507 12.477859 -13.444993 3.1995256 -0.7584418 -1.6495475 24.617645 -12.27045 0.71637076 3.2073324 17.422829 9.081725 9.471824 4.6924376 -13.033974 -4.365762 19.116873 -36.5138 31.158363 8.551186 -17.767513 17.536247 10.29263 9.124941 -28.989239 23.648582 31.306328 7.4398293 8.854089 3.6431954 18.37399 26.811651 -6.2728496 -3.481205 -8.042085 5.2843957 21.206423 -13.998945 -9.905184 20.102407 -20.433084 -0.121022806 3.80034 0.20481008 -25.020203 8.568194 1.2913283 0.27755222 24.663677 14.646954 17.65176 -12.640597 -24.964104 -0.13814086 -14.882262 -4.73873 1.6947013 -3.897112 32.61631 17.317238 -26.682802 -7.5082364 10.488601 17.329573 7.641545 2.734251 -6.4501767 -5.612183 11.654023 21.922132 -1.0700022 3.3771024 -9.247841 7.4076414 -15.446094 -3.1041138 5.2154627 -8.745965 -11.556169 2.2419126 7.617758 2.764774 9.663177 7.5898466 2.2360215 4.219708 5.9503775 1.717845 8.569913 -3.3828251 6.0297594 11.553414 3.3127954 -7.802224 8.487533 26.258741 9.106909 4.434562 5.645719 -7.4388795 4.7363243 11.997024 4.3792424 -3.5743108 -9.786554 -11.440214 -6.6547046 10.787122 1.9168997 2.7665157 -1.3911785 -9.520727 2.8148656 -14.52004 -3.4564772 9.635264 -10.55345 -16.756302 -11.278441 3.350365 5.1053896 4.986832 7.185727 6.818851 11.998308 -6.098181 1.9209043 2.0349734 10.241628 -0.22780307 -14.915939 -17.21173 -8.82675 -3.889796 -7.9117765 0.50209355 3.6878471 -4.585637 2.2228074 -5.30632 -9.644479 -19.551722 6.4343886 7.093375 -4.140608 9.065489 7.4576797 13.172644 7.390983 -16.75097 -1.6930312 6.1888113 -17.766588 -0.5726104 -11.277829 -4.4738607 -7.2484593 -6.6058836 4.3602514 -0.6768513 7.7264385 2.8989708 3.4125977 -7.256934 -3.1763291 2.5899887 19.042416 -1.7485594 4.457896 0.021641739 5.0410843 2.937074 -16.713194 -5.4676986 -0.9816711 16.639135 9.67235 -19.372398 -18.268753 -1.9982986 15.06197 5.891912 -0.48874795 -12.046646 33.62828 -5.180838 -4.7928143 -30.954556 2.2206886 -8.299486 -0.9944765 14.595876	Eprinomectin component B1b is an avermectin analogue that is eprinomectin B1a in which the butan-2-yl substituent of the spiroketal moiety is replaced by an isopropyl group. It is an avermectin analogue, a member of acetamides, a semisynthetic derivative, an organic heteropentacyclic compound, a spiroketal and a disaccharide derivative.
5702697	7.7282243 11.8469305 -2.883343 -4.3960977 3.0295656 -6.088956 -13.604006 3.0963073 -12.509601 7.1219153 12.894712 -7.988156 4.6608906 13.771782 6.6980414 -6.8695884 6.122517 5.1485257 -10.994007 5.4564056 -2.995872 -1.6183349 -0.84577394 -6.476757 -2.3288894 0.101200454 0.48080218 9.415481 -3.234644 -10.110798 -2.37037 -1.2393335 -0.09250882 3.683896 5.9911904 5.2453337 3.869268 1.8532054 -0.6986635 -0.76212204 -2.038158 -1.2021177 6.3948693 -1.7031851 -2.9187853 4.014826 8.446809 -6.26533 -0.7640187 -7.0399337 7.5354576 1.9098455 4.459163 2.6790802 -7.695231 -1.4697083 -5.6441636 -5.4996285 -3.1205275 -3.4815564 2.2451909 -1.5328497 -2.8505373 5.1309185 0.2700845 3.476365 -2.9461045 -1.506855 -2.6933448 -2.9881465 4.0423527 -1.3116767 -3.6611238 -2.732144 -2.449381 -2.6793823 -6.593242 10.080203 9.079319 9.127929 6.1459026 -1.5079427 1.7714517 7.8012238 -3.9223785 1.1766398 -1.6133876 -3.8944385 12.223862 -3.8017957 -0.5311122 -5.8057027 2.313649 -0.5612563 -1.5638385 5.069954 -2.2375088 0.2981709 -7.1356106 3.5933375 -0.98487073 -7.7018433 -5.1189604 0.6941451 -1.2284558 5.7961564 1.4314361 -3.4447076 3.160961 4.466446 -3.821303 -2.2486904 -11.241612 -9.797316 4.393571 -1.3144549 -0.496669 5.31383 0.11770125 11.795774 8.526983 -6.249823 -0.098768085 2.9970193 11.940379 -15.521861 9.923308 6.9805007 2.5343657 6.521568 6.3710175 -4.351663 -9.827918 3.4006639 9.247035 0.99360704 -0.7315311 -6.7722483 1.4678028 6.7913938 -3.500706 4.78463 5.6598544 2.396377 13.048135 -7.5834503 -5.4073925 6.4648967 -6.017104 -0.8655629 7.682462 -8.521749 -11.318077 2.7331955 -1.9590869 -5.8851047 -2.780086 2.3808053 6.1603003 -8.3967 -0.045606643 3.5163085 -7.284225 -3.33326 7.6519623 -0.64488775 10.927951 9.215162 -0.44081053 -1.263413 0.2128045 4.533367 6.0554943 3.2960696 3.20726 0.15935774 8.244786 -0.6214033 -8.105102 1.9666286 9.381231 1.489177 -8.573779 -8.357887 3.978519 0.6495315 -11.79807 4.5863767 -5.2818365 -1.4479042 13.402775 2.2626925 0.9536286 -3.079945 -0.6157619 -1.4402543 5.0925846 -1.8105143 1.343544 1.9133478 8.603174 -9.615665 0.030445434 -1.114134 2.3306754 0.8180599 1.4702986 -9.7755165 8.388548 -1.2027456 -1.6468953 9.990862 8.181784 3.1375988 7.85456 0.05285494 0.81044674 -0.7390456 -3.0898361 -4.1946745 5.1031256 -5.8026705 -7.7464223 -7.5012083 -9.549487 0.8373139 3.689441 -6.8785686 4.9346747 -2.512662 7.3700323 9.905283 7.181594 -2.618064 -1.1605741 -3.0896313 -5.700266 -1.1397374 -1.875806 -6.1824193 -1.1275803 -11.158564 -5.3243775 -0.34133488 -3.3570979 4.6265936 5.456532 1.9760315 -5.8945084 6.9764543 3.287564 11.942991 7.392672 -3.2903056 -3.172978 -3.678613 6.961592 0.9987906 -5.0923276 -14.86885 3.2695858 -5.0851517 -9.89142 1.8424175 -5.183151 0.5075735 1.7318792 2.2110026 4.1328444 6.8541512 0.80472445 -4.6379323 3.2208679 11.227048 5.945423 -1.0451295 3.0873597 10.8631 0.26014858 -4.3281937 -9.465746 -1.7328438 -6.8189926 8.753484 4.1152143 2.3172402 6.8760133 -1.1063876 3.9995632 3.938408 3.7283692 5.605286 5.096975 -2.1319668 5.9030943 -3.2532835 -0.07764075 6.8167496 3.203082 1.50125	Dithiazanine iodide is an organic iodide salt and a member of benzothiazoles. It has a role as a fluorochrome and an anthelminthic drug. It contains a dithiazanine.
6943	-1.2156006 2.2074344 -1.2006613 -2.4375744 -0.810982 -3.1738224 -2.6391592 0.39076355 -2.4879224 0.39341968 2.6854112 -3.3377972 0.80537915 3.886062 2.2377634 -0.21355973 0.2665457 -0.22604409 -4.7441573 2.0833902 -2.9597287 -1.274756 0.18577999 -2.817514 -0.3134717 -1.0849482 -0.6742053 4.0978985 -0.7513422 -1.7768749 0.13115801 -1.2959945 0.11993155 1.7584357 1.3600409 2.534073 1.0903738 0.052635822 -1.0945069 -0.0032771006 -1.1229912 0.6560719 0.7169913 -2.6811054 -1.3050213 -1.6262152 4.1905107 -1.2908015 0.38534722 2.7865753 3.790601 0.22672856 0.93627864 0.9538051 -1.6140808 -0.21830262 -0.6707211 -1.7260413 -1.8843805 -0.47072998 -1.3070694 -1.3147112 0.64743626 2.1927114 -0.9799837 0.57259464 0.23021705 1.1814222 -1.5849788 1.2011001 -0.30917683 2.670895 -1.7794256 -0.23036747 -1.1367967 -1.3716232 -2.198279 3.1761775 2.6507845 3.9784274 1.0045793 -0.051863644 -0.05218018 0.4878457 -0.7024981 -2.1147213 0.9693663 -2.1392517 4.782397 -0.83044 -1.1792268 -3.706261 -0.30827734 0.73171663 0.931186 2.6481912 -0.57453763 1.768634 -3.4060445 0.099175 -0.82316655 -2.708139 -2.185684 -0.8383041 1.3078873 0.26001716 -1.2561793 -1.7400982 0.16721055 -0.43303877 -1.3530848 -3.7618456 -2.3774824 -0.91277826 2.5743613 -1.9005564 1.8047647 1.107237 -0.0445652 2.6283643 0.305189 0.0677461 -2.0536675 0.35554576 3.010361 -3.4496572 2.2097886 2.8501914 -0.2451563 -0.14544934 2.9753869 -0.15837526 -4.403034 -0.50872546 2.2760797 1.6783283 -1.9949478 -1.3783231 1.2105834 1.8595343 -2.1951394 0.05756441 -1.5184715 1.0706937 3.9629023 -4.168033 -0.8849719 -0.040457733 -2.7506595 0.8870583 2.9721534 -2.9433272 -6.818214 2.2491891 -0.15261011 -0.61770654 0.91465694 0.15080959 -0.6027833 -3.7359824 0.33169532 -0.26361725 -0.96894133 -2.17123 1.2182417 -0.54476887 4.488081 1.7997948 -0.5942731 -2.1401818 -1.1446012 0.58115125 2.1021013 0.05547829 0.72666013 -2.4147458 1.6184042 0.6974748 -4.1768384 -1.2218316 3.613183 -0.16349907 -2.6575828 -0.25204986 2.088749 0.09506967 -3.1129334 2.0917847 -1.3767931 1.6319802 2.6940496 0.23610464 -0.20041862 -2.1769865 -2.0608928 -1.7977724 1.7898532 -0.34854484 -0.1299289 -0.10508839 1.5571297 -3.4452615 1.420647 1.6577246 -0.24788718 0.18845554 0.6297288 -1.255257 3.0279188 1.1791234 -0.17329383 2.514452 -0.7077351 0.9925804 0.95020413 0.5309335 -0.94356006 2.1107495 -0.15285444 -1.4990301 1.1929144 -4.034461 -1.9615266 -1.3035153 -3.6137958 0.36142242 2.353979 -0.37881392 0.04379724 -0.87992543 2.2335691 4.672791 0.7449464 -1.2614925 0.36547577 -0.5652936 -1.619219 0.346736 0.9053552 -1.2179819 -1.0947641 -0.902118 -0.26493537 0.5125134 0.19474119 -0.5069563 0.3293517 -0.19931151 -1.8605016 1.0268542 0.89014477 2.7496574 1.7113545 -0.55338866 -1.6220001 -0.52159494 0.9104081 -1.4412684 0.59502727 -0.7828213 -0.8420652 -0.46923944 -3.1723235 1.846405 -2.5065799 0.5709115 -0.004159808 0.6230786 0.6894547 2.1589003 1.708851 -2.3278234 -0.48842457 3.917724 4.5965962 -2.2207801 2.9925506 3.140461 0.37639433 -1.10883 -3.902935 -2.7449706 -2.5728142 3.6848233 2.4415016 -1.0635486 1.0886949 -0.21277997 2.308717 0.05391361 1.1546252 1.6795788 3.2216573 -2.56255 -0.2980598 -2.8430483 -0.22152233 -0.4030633 0.21897715 1.319704	2-isopropylphenol is a member of the class of phenols carrying an isopropyl group at position 2. It derives from a hydride of a cumene.
54738025	-1.4931949 5.137585 -5.66191 -19.102558 -10.28762 -7.8107395 -10.184039 9.156479 -8.5133915 15.882071 15.406138 -14.324521 13.5221195 10.557216 10.578849 -14.445779 10.931695 1.4783367 -27.717081 -10.887887 0.92516094 -12.191049 -6.3686953 -22.16199 -7.050033 -2.2941384 5.635324 35.337845 -11.204156 -14.353062 -2.8544931 -2.261852 7.9649262 6.194377 17.531118 12.418787 -1.3140229 10.743187 1.6441376 1.0834618 11.011326 -6.7015395 -0.6313403 -17.938747 -14.001533 5.310751 2.748966 1.691261 -2.5807962 12.270486 16.451822 -8.365348 18.364466 20.337263 10.796593 -5.678893 -9.089674 -8.4237175 -3.1989322 -13.67529 8.815198 -14.247197 -0.61746264 21.526743 -8.826023 7.183341 6.914799 -6.418148 15.438049 1.776525 12.164778 7.5161605 -22.070032 3.7327416 -8.687956 0.14383753 -15.262877 8.206089 12.967509 -5.9797444 -12.131776 -2.013396 -6.17543 8.793088 5.363539 -0.5602097 -0.12740695 -5.8719177 16.797567 -5.0184593 -3.687599 6.221228 19.41118 2.2426023 1.7749783 0.028620422 12.052039 0.10612796 4.417571 -3.3182952 5.323383 -5.8506994 -17.77335 -10.316729 -8.378512 10.167445 -1.5487573 -6.0384073 12.471608 8.602461 -6.8001256 5.0235105 -24.012142 -4.301184 -4.2656393 -9.4421835 -7.140109 7.964129 12.276676 27.086042 19.901815 2.0179796 18.1953 7.5348353 6.296215 -32.3147 19.013168 19.763298 -5.356117 17.238285 14.207111 -3.938004 -22.596552 12.146984 21.630583 -1.6864463 -3.9550362 4.862141 38.567207 21.430252 -17.054115 -0.30729762 -4.870687 14.970514 14.617851 -50.146763 -7.025942 5.3304763 -29.601166 5.273747 -9.079291 -3.0859451 -35.873688 14.680775 7.9199185 -3.2488472 15.052351 22.85071 31.981087 -15.234145 -31.358917 7.3545966 -4.0922465 -19.759401 10.816006 -4.559821 5.2381516 23.187422 -15.710997 4.206393 8.41239 19.85881 0.07291605 7.3479705 -10.444643 -6.958926 25.053091 19.881268 -13.923608 -12.547853 3.9843967 -0.36939585 -18.417229 -3.537322 18.831787 5.1686964 -14.200693 4.0602593 1.392316 6.5766964 2.1915145 24.245049 9.08438 -6.8332996 -0.4775754 2.1551898 15.7429695 0.29132754 5.389407 8.450474 -1.5165533 -1.3646901 9.98126 11.540976 -4.195888 -5.816446 6.6072454 -9.37736 8.193616 2.2850237 -15.111647 11.663197 2.1766586 -20.15327 12.853454 -6.11652 5.0496626 -0.8155477 17.320457 -5.4507904 1.7219977 17.671875 -18.783415 9.66464 -29.046434 13.363735 -3.8531785 4.3806777 -0.36965576 3.356683 4.266624 8.741321 -9.131908 -14.380783 6.8413997 3.5389824 5.8692255 -11.088192 -8.105092 -16.227047 -3.2459931 5.548534 -1.8266333 -7.0608277 -5.3782287 5.9646215 2.8309608 0.90363675 -9.41833 18.700298 7.1851225 0.29247552 3.713242 2.7648108 1.1875864 -7.9837747 13.054131 -13.650465 -5.0762553 -9.897319 -3.9894352 -25.033895 -11.381245 2.9467669 -2.8813765 15.091276 7.6590037 7.9830303 9.035157 -3.9102187 -9.1090555 -7.046732 10.046801 14.317752 4.2937393 12.793749 0.8240333 5.9466996 9.526501 -1.3922021 -26.968447 18.730286 -15.200253 -1.3522437 16.05595 -4.7862453 -0.5509874 -3.4363022 23.789492 16.09333 18.77961 9.1609125 13.880003 3.8013756 0.3355096 -13.899585 6.510474 8.894104 7.425587 7.5745897	3-nonaprenyl-4-hydroxy-5-methoxybenzoate is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-nonaprenyl-4-hydroxy-5-methoxybenzoic acid.
40575468	3.7798676 5.270885 2.2865813 -6.3904014 -1.394251 -3.9175558 -4.583617 3.1993983 -7.342084 6.4668384 8.756126 -5.349806 4.0998006 -0.39708358 0.00057028234 -4.572938 3.1654754 6.0615034 -8.937675 0.3604333 -2.187968 -2.1034982 0.03284709 -10.355205 -3.7033837 6.0834694 1.8576965 10.763921 -4.792588 -6.2534447 -0.75166845 -5.839334 -2.0091217 5.14615 10.742897 6.183088 -1.4744766 10.308214 -1.1929073 6.676569 0.92829716 -9.223266 -0.80650663 -1.7621231 -8.437017 3.3263836 -0.8681201 1.8245337 -2.511475 3.5443301 7.4394593 4.3736033 7.5428333 6.2166967 2.6620126 -6.2319674 -0.33090627 -0.6801177 0.5609648 -3.8697555 0.3694822 -8.694198 -1.2936112 11.316747 4.312191 1.0532427 1.0969617 -1.5412799 5.179923 -7.264115 3.2151265 -1.4731005 -4.868141 2.0061746 -2.302382 2.3728452 -2.1719298 6.6468277 3.5862188 1.312114 -4.522941 -0.4304272 1.7213179 8.480696 1.2994075 -0.33994916 -0.54940253 1.4166906 9.371509 -7.1917715 1.8521812 4.9208493 7.4820576 -2.4056995 -1.904366 -1.1093779 0.25888583 0.71844673 3.4239047 4.3297687 4.0261655 2.0397067 -5.222878 -1.3236504 -8.147194 5.617795 0.33296937 -0.16834182 5.0313435 6.926514 -4.7226744 3.0198312 -10.426532 -3.5169418 -0.8937062 1.2795978 -4.551655 5.0594416 6.207124 9.084022 13.175607 0.8410134 1.585078 0.32107878 6.25759 -16.83818 7.141217 11.957202 -2.9787621 8.673076 10.278691 -7.9136996 -3.8754091 2.2113457 6.8821826 -3.644742 3.6411772 0.51065546 12.052228 2.8457475 -4.132222 0.9622271 1.9369177 4.909479 8.248547 -14.697989 -3.6334324 9.001856 -8.098359 -0.4968097 -0.96112245 -1.3551923 -9.455044 2.0594456 -2.5160427 1.881854 1.9842639 8.00776 13.495839 -2.2726 -11.428075 5.304973 -2.335005 -6.0894804 8.183441 -0.18477246 1.9650968 9.615152 -4.4052663 6.5284986 2.0204287 6.8566484 -0.78680736 3.0312614 -0.91592795 1.0331035 10.892639 3.1445487 -7.395292 -7.5453115 1.549066 2.501713 -3.7391765 0.722249 6.823294 2.9766428 -3.5759819 -0.46102315 4.1501694 7.5017476 1.6684122 12.007955 -0.90976053 -1.4938127 0.684276 4.252959 4.565968 4.95875 5.2817626 2.014305 -3.2043512 1.2283586 2.9702735 1.4623163 1.9870875 -5.824697 0.909094 -2.4164991 2.3876011 -0.9822947 -4.8121815 1.90748 5.632004 -9.593313 3.5880497 -4.560337 -1.9933724 -5.7286253 6.824554 -3.5609546 -3.3223562 8.531315 -5.850252 4.617269 -16.293484 3.737709 -5.6581173 -1.1775266 -5.1736593 4.9496913 2.9526582 1.4347711 -2.3329105 -4.6452456 2.4467888 0.18494065 10.311815 -2.961103 -5.523712 -3.6569247 -1.8254027 -1.6536378 1.7900187 -2.2891755 0.9611171 4.0235887 -0.3178039 0.33105534 -4.322022 10.733771 7.9696417 -0.06460655 -1.2666957 2.5012734 3.2222157 -4.30852 9.1277485 -4.629636 -7.2352657 -5.5924306 3.8631117 -5.1523204 -3.0218513 -3.4963946 3.0379333 2.2503474 3.8692806 -4.5334773 8.007582 -2.8216217 -5.235355 -2.5376492 1.6474344 3.3540857 -1.4893829 11.435563 -0.7101803 0.084457874 6.2095885 -5.1014957 -6.7719073 4.11969 -3.7487588 -1.0022225 7.589567 6.431466 1.531956 -4.2148657 6.564537 7.2905126 6.799628 2.6357524 4.667846 -0.9441357 3.7804003 -2.432567 3.7989712 1.4165691 2.0757766 2.702236	(5Z,11Z,14Z)-icosatrienoate is an icosatrienoate that is the conjugate base of (5Z,11Z,14Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,11Z,14Z)-icosatrienoic acid.
439536	2.3628693 13.744218 1.6966554 -0.19899604 0.9262266 -18.492676 0.4528395 5.6843095 11.817179 3.3602934 5.2440805 -7.1973896 -5.2548532 13.527439 2.4730456 -1.9138285 7.2900286 -1.1495835 -23.361816 12.174121 -7.8688254 -13.2296505 -12.889295 -3.7624257 -10.619339 0.06760554 -1.8393484 9.570309 -1.7223399 -7.119444 0.9666666 -0.50186074 4.3782954 7.5307875 15.813807 0.84102994 0.60779357 9.077175 -2.401628 -4.136158 -8.428478 6.0160446 -0.46924686 -5.031953 -7.413526 0.7074683 2.8373938 2.6404698 -1.0280892 8.142723 11.707666 -5.060307 5.3483906 4.22185 9.647437 -0.94079304 -5.0926642 1.8136626 -7.953228 -3.7840612 3.0029423 -5.4054213 3.4666681 11.191913 -4.89878 0.12149991 2.3283367 4.6590257 3.743159 -4.272156 0.7726113 4.6850033 -10.851866 5.646831 1.4698911 -1.5829947 -13.50664 13.112369 2.2059472 4.6371017 -4.858201 -8.068925 -0.31265956 3.0637236 -1.6194012 -3.0435143 10.832268 3.4329615 10.392053 -7.652135 -0.6387117 -2.4537823 1.8890389 1.0617433 -6.154348 0.21439555 8.781542 -0.16548903 1.8844086 -1.3864483 6.6492915 1.8677993 -13.543811 -1.5986339 7.7341995 0.9544751 3.110433 -2.8154826 1.8974103 11.099376 -9.144598 -0.9222677 0.47599566 -1.6992908 16.49098 -4.833671 -2.4025369 -1.3307067 10.067326 7.42291 9.292135 1.3295902 -18.886246 -2.3040004 7.941856 -16.58661 16.4542 9.576248 -4.417519 11.756567 2.1755304 3.1754222 -13.761401 12.121247 23.685719 4.1170583 10.999522 0.20526057 15.209721 14.452014 -0.8134072 -1.1937003 2.6195927 5.263838 19.694292 -7.464216 -5.946929 17.782536 -12.12339 1.4254814 10.932937 3.277817 -17.435799 0.37368616 -2.2589884 7.3088555 16.014511 10.899531 13.951337 -7.3637567 -9.937761 0.61236084 -15.423447 -3.1206148 3.2200613 -6.6902595 27.465525 5.842048 -11.058302 -3.107876 7.9150753 9.398827 9.044667 -5.9711156 -2.4938805 -2.7433002 14.206169 5.6944776 1.6834753 4.431343 -7.7524476 -0.1336968 -10.061671 -0.88422847 6.5511947 -3.3114743 1.9154445 -4.4235053 1.1634965 -5.563407 9.632962 6.0987935 3.70757 0.37071842 -1.5541213 7.080889 5.5398426 -3.4782786 -4.175197 0.65460056 -3.421395 -5.2421575 7.1592956 12.218204 8.719495 3.646098 1.5482659 -2.3015997 5.348497 10.106607 4.464068 -0.46727476 -5.809352 -0.44641826 -2.3009071 5.5409374 -0.36168298 4.8013763 6.226213 -3.0248811 -3.8523307 -10.233771 -3.2418678 4.8785486 -4.9625225 -10.38422 -7.416512 -0.43864417 3.9641974 -2.7054985 1.4412345 5.1357965 1.585576 3.662047 -5.5777574 -2.3340392 9.228087 -0.51704425 -9.088163 -5.9220457 0.79682046 -5.2041383 -6.4144826 -1.5943258 8.144746 -2.118627 0.13092685 -4.6333356 -1.6633892 -2.880659 6.318696 4.195257 -0.51497656 3.8904364 2.588169 8.517935 -0.97355974 -14.26458 -4.609959 2.7792697 -6.776473 -3.920417 -1.7091571 0.5359018 1.5767308 -5.3732023 4.437864 1.052737 3.387466 -2.7452865 3.2480564 2.0678499 2.26726 -2.0125148 14.946486 10.826083 0.80537236 -7.094819 0.3571868 4.3364897 0.6404752 -8.651278 -5.881956 1.894029 6.218139 -11.111111 -4.4372644 -6.3323116 9.202978 1.8014976 2.0440145 -7.405073 17.124292 -3.686707 1.8098849 -11.032062 -4.005004 -2.0245316 6.2720127 6.4112253	UDP-alpha-D-apiose is a UDP-D-apiose in which the anomeric centre of the apiose fragment has alpha-configuration. It is a conjugate acid of an UDP-alpha-D-apiose(2-).
160466	3.7211375 8.354586 -2.424618 -0.12778503 -1.3282208 -7.624279 -10.4594965 -0.6298358 1.0283692 5.355241 2.703912 -4.4704323 -1.2449558 10.074678 2.3765025 2.8922467 7.2861295 1.082397 -5.145969 5.7862616 -4.0362864 -1.7688863 -7.9448695 -4.6382127 -4.8884883 0.6143844 -0.4975319 9.829722 -2.1722233 -3.1277742 0.9474053 -1.4359624 1.2996973 4.47846 5.1239834 -1.4764533 0.36726817 3.7926695 -4.8811145 -2.2056437 -5.9406476 2.3875375 8.05846 0.5188998 -0.41574883 -5.325002 4.0072265 -2.1105313 -2.2181306 2.4410965 5.642204 -5.8605146 4.1968694 -0.72076696 -0.9735129 1.1580434 -3.0164273 2.3677843 -4.1169114 -0.11232495 4.0782037 -2.912021 -4.951175 8.265782 -0.90344524 -2.9691548 -1.0720685 2.7840788 -0.627872 -1.7238779 -2.716669 3.0908418 -1.3683493 -0.39413708 3.5710266 -4.509234 -4.5266285 10.221408 6.793165 6.0425544 1.231441 -3.8717957 1.271729 6.0029917 -0.77190256 -6.0224957 4.839139 -3.5581686 10.918161 -4.6736274 1.0154686 -3.3178246 -1.9994427 1.0350436 -4.694284 4.0871696 -2.420526 -0.33442295 -6.59938 -2.2488132 -0.38768592 -6.0031896 -8.236219 -0.23339626 8.59559 3.4109564 -0.78655255 -6.708005 -2.55818 6.003742 -2.5520613 -1.0005517 1.572227 -1.2145354 11.662268 -6.111066 -0.16361625 0.7659546 5.2844563 5.049458 1.9439752 0.67337114 -6.807156 -1.0277863 10.080066 -10.789398 8.822413 4.3177414 -1.1646613 5.869052 2.1532035 -0.26314816 -9.295296 4.5764627 10.395335 4.028182 3.1568441 -1.079731 3.2167473 6.77006 -3.017018 0.35407346 4.1940517 2.682091 6.3679385 -1.0658143 -4.492153 6.1478596 -4.7547 2.4262938 3.967231 -2.3320096 -7.6508217 -0.27220905 1.0915706 -0.30107042 5.943563 3.1731167 5.132015 -3.8578868 -6.15695 -0.63328093 -8.1592455 -1.8727883 -3.898121 -2.3426898 12.566964 3.5513582 -6.498028 -4.735865 -1.3484483 0.72066027 5.7706285 -1.2466844 0.83404386 -1.7032006 0.97411174 6.3920293 -3.8986714 5.3064995 -0.15602791 2.7712026 -7.199274 -3.8161433 4.5806746 -3.3124 -2.4879384 1.1534363 0.5693254 1.166683 8.63111 0.34293452 1.6962414 -1.4777088 -2.4629312 2.8873718 5.0037327 -1.0677881 1.6998992 3.4143293 5.134725 -4.8173113 3.4900336 5.1296253 6.5149746 3.7313569 3.5499544 -3.60863 2.5377607 5.8288894 2.556349 1.3869659 -2.1520746 -2.0970306 1.9229056 2.697031 1.4671406 -1.8830464 -2.6784337 -2.8501215 6.823656 -11.391541 -2.7257512 -3.3545692 -4.2337503 -7.305078 0.40087965 -3.0107553 2.504885 -0.10353975 2.8349533 3.143166 6.5597525 0.68250203 0.82536876 2.165328 0.020016566 2.584024 -1.4048716 -3.3949387 -2.1409576 -7.262159 -6.5314455 2.378842 -3.3858466 -2.978853 2.1008878 2.657257 -3.0089698 -2.3341947 5.0327783 6.0474973 0.9177835 -0.098089166 -1.2690983 4.720653 3.384255 -6.8864946 -1.434339 -2.5325012 -4.117594 -1.0293889 -5.6440663 0.28553754 -7.8856783 -4.677546 -1.5656874 0.0033430457 3.067217 3.3671927 1.3169487 -2.271328 -2.7583523 8.16526 10.047248 -3.4747126 1.269609 1.2298088 -4.4849534 -3.0924506 -9.38886 -5.6416035 -4.963617 4.015401 2.9773471 -7.8352857 -4.783131 -0.9055201 5.942976 0.21838874 -0.31268662 -1.3917136 12.806606 -0.24459653 1.9383044 -7.713164 2.9597712 -4.014697 0.71501863 5.0166216	Caracurine VII is a monoterpenoid indole alkaloid with formula C19H22N2O2, isolated from several species of Strychnos. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a primary alcohol and an organic heterohexacyclic compound.
71627254	7.721904 13.1868305 5.57765 -12.936861 0.9140281 -11.101278 -8.006228 10.137631 -10.233458 9.866383 16.652367 -12.351908 4.9724956 -3.4413884 -1.467285 -8.897093 2.4367716 12.535963 -19.22562 0.42479858 -8.410436 -5.406307 -0.1269333 -21.034262 -8.448164 11.671425 0.94389206 18.712172 -11.872274 -11.794322 0.3026167 -9.986559 -4.4203963 10.046948 18.589006 11.737271 -5.5467253 23.619364 -2.9647138 11.473834 -3.4351132 -15.619993 -3.0433607 -7.420883 -18.708551 3.1903107 -1.6475108 5.401246 -4.262963 8.849621 17.288076 7.2967405 13.305865 10.858252 9.590767 -13.959831 0.6808021 -2.6027992 -2.0018313 -7.413776 -1.1549407 -19.449076 0.5260662 23.730217 9.985554 2.8100054 1.8371577 -3.228437 11.254043 -7.884115 2.083723 -1.3743452 -11.197182 8.969112 -4.3800926 3.0997996 -6.7677555 13.344147 5.694819 4.1218934 -10.890986 -2.7731264 1.1326 13.400197 3.051641 -0.36800128 6.342172 6.5709558 23.066082 -13.568205 4.39791 9.631465 13.453192 -4.0463166 -2.7804794 -1.5391771 6.4458246 -0.855112 10.937137 10.970055 10.962209 7.5795507 -10.411342 -2.3872907 -18.645657 8.113764 2.5971503 -1.0656691 8.670889 17.373083 -9.8370495 5.9382205 -17.838049 -4.1188455 2.512223 3.2305088 -8.160205 7.0564055 13.087012 16.155687 25.288536 3.6444309 -8.451047 -0.46695068 11.692188 -32.506863 16.893637 24.33437 -0.04905644 17.16048 21.16261 -12.929561 -8.992464 8.6724615 16.221916 -5.11591 9.34084 4.278735 25.068771 4.268758 -10.002703 1.0612692 0.44370988 8.994726 20.5489 -30.236963 -6.9521585 21.93902 -16.849236 1.3572551 4.266585 0.33063298 -16.913904 3.0299368 -7.09949 6.86962 9.134182 20.589046 29.337358 -4.023675 -21.52584 7.4888496 -9.86442 -13.4042225 15.419921 -0.24731211 10.407766 18.095394 -12.431261 13.609107 8.950829 16.904278 -1.9319912 3.0467896 -4.3880553 -0.87915254 26.245409 8.823949 -16.588385 -19.626934 1.4814516 4.274164 -9.182164 1.2945116 12.434853 7.240883 -3.9848754 0.5528731 9.930529 14.884457 3.0774016 26.289854 -1.7790563 -1.926113 -0.44048974 3.64118 7.3550425 11.199656 7.2640777 4.022464 -12.683424 -0.7618024 7.697525 6.7609377 5.433959 -10.550479 1.9540403 -0.93814814 3.8037965 2.78168 -9.568636 -0.21337831 9.958223 -17.660091 1.1451743 -4.0474358 -6.984927 -5.7537374 19.497818 -5.630661 -7.8600597 13.45754 -11.953819 9.996105 -33.58776 4.5983844 -10.854973 -0.25430247 -11.517843 11.023817 4.4422474 6.022802 -7.622221 -10.599746 3.8256876 0.98509294 23.818756 -3.7623982 -10.438459 -3.5158749 -1.7658905 -3.4657786 5.6785245 -6.391317 5.894297 6.9774404 1.6362362 -1.7751122 -5.9680715 17.94123 13.13166 -1.5936356 -1.875659 1.5977036 5.202039 -6.228762 13.812042 -13.660015 -12.772264 -8.346593 6.1613245 -10.082478 -1.8670907 -8.592309 11.24818 0.04370772 2.7917376 -9.908762 14.815865 -7.2353225 -9.364529 -4.9483395 4.41793 3.1615918 2.8004212 24.639507 -5.2831273 -8.786352 14.276062 -6.8738313 -8.5752735 1.0521344 -8.824512 -2.659751 16.295555 9.543891 4.184188 -8.211285 11.958251 11.464808 15.570408 5.1941814 11.536548 -2.4442992 9.356238 -9.4155035 7.0880933 1.7350905 5.9485745 9.280733	1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate.
5280914	5.886536 10.718169 0.7648813 -7.7834187 -2.3707914 -8.973026 -7.1146173 5.1884847 -9.286402 5.8162613 10.338013 -9.007969 3.7685823 3.8992622 2.098941 -5.911607 4.6418138 3.2055619 -16.216518 5.081593 -5.306091 -7.527202 -2.335473 -9.890451 -6.7762866 4.150337 7.1558504 10.539556 -6.426983 -8.654044 -0.36105415 -3.4524543 -3.5586975 6.686024 13.027255 8.26249 -0.23567356 5.3395724 -0.8912349 4.4490023 -0.26957765 -4.613577 -0.17159782 -0.10676724 -7.76918 4.8862944 -1.6472595 2.2709813 -2.7667832 2.4476547 6.91716 5.696674 3.3985407 5.408924 0.52799046 -3.2603247 -1.0874901 1.8448354 2.470278 -5.7504945 0.7012997 -8.560824 1.4047494 9.262244 1.9204307 1.0404038 3.8964148 -0.59619945 3.4962234 -6.7188416 7.092306 0.652272 -7.2917476 1.6108359 -3.4797761 1.6757996 -6.384098 6.787091 2.4831662 5.543132 -5.506924 -0.08275248 1.6002619 10.026468 1.8146296 -4.031725 -2.5637224 -0.3414273 10.917937 -3.1483629 3.6412036 1.5157484 5.461534 -0.8584875 0.13743852 3.7844505 -1.9640611 -0.23407084 -2.1893437 3.0392203 5.5037217 0.73347235 -6.57344 -4.226638 -3.4078193 5.1671095 -4.5723314 4.565958 2.409572 4.741056 -5.2130036 -1.5442554 -10.193468 -5.0977907 -0.2847517 -1.6762567 -7.306239 7.9603934 5.575267 10.452588 10.830916 0.8715948 0.96519613 2.4832253 5.9463987 -13.426607 8.991551 10.620031 -4.6627407 4.8764796 8.929538 -2.026585 -5.08198 3.0686445 8.273445 -7.0140247 0.45238346 0.4326113 13.949559 1.924057 -2.6660488 0.7758661 3.4803689 6.0564566 9.15579 -14.664608 -4.727446 6.568352 -5.4144335 -1.4512099 -1.6405826 -2.4484496 -9.803458 4.93372 1.6643667 -2.6467874 0.61092323 9.495835 12.861109 -0.9941442 -9.977226 7.20584 0.57696533 -5.606442 8.001683 0.49612328 6.3344426 8.475431 -2.280766 4.620042 -1.4269447 12.7477665 -1.4644041 1.9358844 -5.092806 3.6638744 13.788758 5.686736 -6.4643292 -8.299132 2.7916763 0.34014237 -10.83966 -0.08956313 5.947599 4.4695697 -5.374472 -1.7317803 3.3073883 6.530048 4.6371613 11.82165 1.336912 -4.7599845 4.982832 5.733158 7.213567 2.5284348 5.84124 1.0652399 2.200746 2.9917243 1.068147 -0.07216242 2.85046 -4.2487187 0.96011156 -5.3163686 5.690561 -1.9196177 1.1737148 2.6766324 6.1304393 -5.7359295 3.7218692 -2.360214 -0.6815754 -5.2267475 6.7693596 -3.8908315 -2.4435139 7.6028266 -3.6953397 4.0459175 -13.196679 3.4302783 -7.5774784 1.7066269 -3.682255 7.2111607 2.6481056 2.833405 0.513887 -3.2851264 4.219151 -5.168406 3.850504 -3.8555727 -6.795113 -9.21442 -4.617663 -2.3641007 1.6800747 -5.376557 3.4085467 6.3388057 -4.3725257 -1.197112 -4.845256 6.800236 7.356603 2.5580206 0.89247334 3.941848 1.37762 -6.0774865 8.952014 -0.46861735 -8.201053 -3.8475428 5.2066336 -6.6923027 -3.13034 -3.738148 2.0759788 4.9769135 9.95329 -2.301635 7.9557714 -2.8459182 -2.0794485 -3.3906503 -0.7624469 1.2348816 2.4479718 10.950274 -1.182644 2.6022024 5.3945293 -3.1305912 -8.108902 6.2723503 -2.717146 3.6518877 8.839934 4.1576104 -0.55434406 -0.053587086 8.629221 6.6366076 6.693053 2.3217008 5.2219462 -3.3092299 -0.81998056 -4.20753 -0.75186896 2.7593987 4.9773693 3.2697465	Lipoxin A4 is a C20 hydroxy fatty acid having (5S)-, (6R)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has a role as a metabolite and a human metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a lipoxin A4(1-).
71581068	-0.76601017 2.5164416 -2.0305 -1.8497272 -0.015946029 -5.6201105 -3.9195232 3.2989666 -0.13376518 1.4724303 4.5567307 -6.3274055 -0.54219633 6.3077006 3.393549 -1.9384845 3.580937 -0.3129742 -8.419314 1.560914 -2.7220688 -4.701269 -0.46291476 -2.8717163 1.0865014 -0.36456457 -1.1216823 4.2383137 -1.7856883 -2.8280773 -1.1091363 -1.2559681 3.4661212 2.4347692 1.1386439 3.115875 -0.6960895 1.6826394 1.1936523 -0.6300677 -0.83114254 0.19582975 -0.7133565 -4.592412 0.95714206 0.62439585 4.8721585 -1.8538158 0.7669171 3.3593965 3.2732353 -0.2431849 2.0397553 3.4532008 -1.7199222 0.7702613 -3.7547476 -4.209453 -2.451774 -1.1621466 -1.4863646 -0.746874 -0.90289515 -1.1451098 -1.4499341 0.8897075 1.6512274 2.715435 -1.7915212 2.8131537 2.7569058 -1.1327736 -1.2619389 -0.2117387 -2.141212 -3.0038917 -3.669894 6.251172 5.9395785 5.316335 0.4561115 -4.184323 -0.5596187 0.39442116 0.109900124 -0.3692841 -0.111635834 -0.056650937 5.142482 -2.1719115 -0.8573557 -3.9845922 -1.0729185 -0.9058454 -0.008455813 0.98232186 0.93870896 -0.2634411 -3.6506698 0.30800337 -0.5321276 -4.801115 -5.0795903 -1.473491 2.823004 0.48904926 1.2261684 -1.799046 2.413064 -1.7428173 -4.067149 -0.61253625 -1.2582788 -0.21123643 6.5002375 -2.421912 1.1918452 -1.4692296 2.6108587 5.7607837 3.4259639 -1.0234305 -4.610875 -2.1116118 4.730272 -3.7356575 3.3338027 4.129143 -2.366803 1.4104728 2.788365 0.99350274 -4.732633 1.2234244 7.285996 3.2650087 -0.72656333 -3.2425508 2.2562542 5.016189 -0.9526404 -2.2896914 -1.3289257 4.29174 6.914816 -2.834093 -0.95726335 2.1753142 -4.454355 -1.3083074 6.078323 -1.6900278 -9.489486 0.83785546 -2.6596925 0.6927778 4.3653502 0.3360892 -0.67865235 -4.8304462 -0.5262265 -0.053206056 -1.5839536 -3.032264 6.518363 -3.191712 7.1379523 3.1668463 -1.66017 -3.3113875 -0.23843427 1.352361 5.119485 -2.2858198 1.3183343 -0.66942877 3.142606 -0.4233074 -1.0994639 1.6735898 2.7627716 -2.2427669 -5.046121 -3.1389344 1.5504147 -0.5382266 -3.5868933 2.2842622 0.80044574 0.34195524 4.636418 -0.4318695 -0.04940246 1.2215242 -5.3267846 -0.79988694 2.320586 -1.8101475 -1.9984139 -2.1635864 0.008325577 -6.2089806 1.1219835 2.3468251 -0.49457532 0.09038314 0.44036457 -2.0677161 4.335739 1.2579906 -2.0690827 5.220323 0.63947415 1.2644882 2.609674 0.6061697 0.45382494 3.711954 -1.704587 -1.9315331 0.72362614 -6.6601787 -4.1838975 -1.5189036 -3.8846068 -0.7177273 5.5902233 -3.9802544 1.4036101 -4.212301 2.4653466 6.1776776 2.195145 -0.163589 -2.8169732 -0.71226096 -0.7447613 0.35939476 1.5423394 -1.7141125 1.3517609 -4.7545424 -4.106587 0.45656338 1.1415883 -1.5731745 2.8040888 0.84196043 -1.5948335 1.199585 1.400654 3.060537 2.3913512 0.8142141 -2.6407046 -0.347189 2.3687031 -3.4800286 1.2477554 -5.690215 1.0019206 -3.4913342 -2.4101915 4.468113 -4.019812 0.24638127 -1.0745592 1.3819003 0.5052959 3.7695146 3.1583216 -0.93921447 0.82865274 6.7225976 7.0028133 -0.9132808 3.85652 3.1000762 0.5943339 -0.6506273 -5.079379 -4.704783 -2.6109474 4.184874 2.9579837 -3.4865758 2.1890297 0.35605633 3.9917872 0.6726515 1.6604297 0.3957134 4.2838845 -2.0765169 1.9331942 -3.06741 1.7412058 -0.12889192 0.8342031 1.2265682	3-amino-4,7-dihydroxycoumarin(1-) is an organic anion that is the conjugate base of 3-amino-4,7-dihydroxycoumarin, obtained by selective deprotonation of the 7-hydroxy group It is a conjugate base of a 3-amino-4,7-dihydroxycoumarin.
54675842	-1.0448058 2.8433075 -1.3094182 -1.6558685 -0.66914 -4.487689 -2.688948 2.2578506 -1.3967664 1.4923381 2.1562302 -3.0788074 -0.011106446 2.080191 1.8984323 -1.0187232 1.2720063 0.046555504 -3.5691664 2.140779 -2.3635116 -2.1256394 -0.02068402 -3.4502103 0.35549647 -0.39255172 -0.6261076 2.2951474 -1.4599621 -2.9685764 -1.2679024 -1.0731813 2.0251129 1.8437444 -0.25106546 3.1285207 0.9785073 1.088078 0.2874902 1.6025084 -1.9846327 1.6203916 0.50983465 -2.282648 -0.21279894 -0.019663658 3.3307505 -1.3540534 -1.5617385 1.3898573 3.6535437 -0.30145252 1.2779665 2.1816986 -0.1163702 -0.72263765 -2.3038096 -2.9254334 -1.7027385 0.29241848 0.14996633 -1.0394101 -0.67220765 -0.21416327 -1.2541506 1.638367 0.5592675 0.6086636 -0.9658306 1.3096544 1.4290749 1.0516702 -1.1279974 -0.22429577 -1.8286597 -1.7152287 -2.490831 1.6699182 2.7651374 2.9338377 0.954426 -2.8525615 0.17669193 -0.24894069 -0.3124841 -1.1959183 -0.40237546 0.07607201 2.437803 -0.28868085 -0.82283795 -2.4480453 -0.27141473 0.742461 0.5434966 0.53797466 0.8377418 -1.218937 -3.7358778 -0.20971419 -1.0670481 -2.4102068 -2.737405 -1.5026217 1.3753791 -0.40736198 -0.40751112 -1.7447009 0.6072048 0.48272854 -0.3296309 -1.5242137 -1.5715773 -1.2349782 3.1014874 -1.5049841 2.1657803 0.62012404 0.764544 2.8997066 0.9782389 -1.1947966 -2.0035346 -1.0344133 3.1257682 -1.8005017 2.1256254 2.9066598 -0.036439717 -0.02216648 2.2273636 1.3375101 -4.034635 0.66333926 3.136558 2.4262688 -1.0735588 -2.753397 1.9551167 2.5406852 -1.0425789 -0.31697327 -1.0292791 1.5516468 4.681014 -3.7343187 -1.0977097 1.0625014 -2.103811 1.174432 3.8562243 -2.5413942 -5.3005533 0.5234707 0.033459038 0.16117892 2.7996652 -0.22977974 0.4678126 -2.807901 -1.0436988 -0.7091241 -0.81472194 -0.85609496 3.1178803 -2.6900303 4.7644467 1.4355352 -2.4314337 -1.5224249 0.1230435 -0.9870969 3.1713934 -0.6565842 1.2360362 -1.2315748 2.7431388 1.2480314 -1.685586 -0.2633127 3.5126407 -0.9911314 -3.773556 -0.84703785 0.8548383 0.004844561 -3.582659 1.3815787 -0.47415343 0.3047346 3.3970566 -0.86373335 0.14792912 0.17567188 -3.6398828 -1.1501863 2.605766 -0.38712132 -0.6946115 -1.1834303 -1.1124935 -3.9278305 0.074517205 2.327485 -0.47844324 0.5204575 1.9147272 -1.2082516 3.2731233 2.1461058 -0.80837554 3.7183368 0.72519547 0.019360706 3.5101688 -0.30527318 -1.729099 0.9596776 1.1430101 -1.4846354 1.0963387 -2.405789 -4.0557976 -0.59176373 -3.3086433 0.61966574 2.701787 -0.42245254 0.4482673 -1.9631097 0.8507785 4.5766273 0.58700067 -1.0730562 -0.97769904 -0.39734834 -1.6331275 -0.07574469 0.90044075 -0.5984904 0.36871386 -2.2872121 -2.2210138 0.88888574 -0.6106718 -2.6535974 2.3981411 1.0024116 -2.2478936 0.90271825 1.9344283 2.681515 1.6515918 -0.23400475 -2.3702078 -0.1137878 2.0655422 -1.6727691 1.0040399 -3.3462162 -0.44762093 -1.9577144 -2.297143 1.3850733 -3.579069 -0.5477741 -0.48992914 0.6402937 0.38187474 1.224797 0.9853795 -0.07761349 1.5534011 5.1707287 4.608719 -1.6153576 1.7434311 2.1389623 -0.6642145 -0.09220202 -3.2698865 -2.63184 -1.1742944 2.5728123 1.8120902 -2.2360544 1.8823581 -0.18336028 1.6638393 0.14053455 2.0837803 0.60177696 2.5953383 -1.5558789 0.9572978 -2.3067524 1.0616218 0.063761584 1.922642 2.7828116	3-hydroxybenzoate is a monohydroxybenzoate that is the conjugate base of 3-hydroxybenzoic acid. It has a role as a bacterial metabolite and a plant metabolite. It derives from a benzoate. It is a conjugate base of a 3-hydroxybenzoic acid.
25244584	-0.2002429 5.235241 -2.9244251 -2.1624556 0.6539311 -8.799786 -5.053492 2.141964 -2.1023345 2.129451 6.010073 -6.479576 0.9270322 8.991926 4.391744 -0.6972647 4.256955 0.8600987 -8.98602 4.0308647 -3.1056037 -6.1924667 -0.73189884 -5.3342967 0.63306403 0.6864085 0.0734678 7.511851 -2.0273552 -2.1116488 -0.6938289 -1.7902209 4.232068 3.7434788 0.46945995 2.855894 1.2087483 1.4641572 -1.1917024 -2.1269567 -2.1272607 2.154968 1.6845679 -5.1786046 1.4985957 -3.3956232 7.3014464 -3.9563022 0.09083074 4.33087 5.5479393 -0.09800035 3.1711648 3.3382068 -1.658668 2.2270489 -6.2679343 -4.208168 -3.0086048 -0.06604712 -1.8976997 -0.911448 -3.5242317 0.3046716 -0.5022042 -1.0719113 1.7467755 3.3014982 -2.17912 2.8050523 2.8549457 0.6978706 0.6813457 0.3007828 -0.72436535 -4.3580213 -6.4843235 8.521704 7.739421 5.504179 2.1347258 -4.7817492 0.15815586 -0.7779938 0.07741982 -2.02785 -0.4540582 -3.6732852 8.043879 -3.7753253 -0.5669383 -5.630874 -1.9247031 -0.23010984 -0.13193211 1.8573855 1.21221 0.5992278 -5.636739 0.09101273 -0.33045092 -8.152588 -7.636469 -2.421798 6.1746707 1.7580893 -1.2348559 -3.8932447 2.0399024 -0.5740807 -3.7355077 -2.5711572 -1.5863196 -1.723264 8.124368 -4.4495397 2.049946 -2.570917 2.597454 6.662816 3.6572073 -0.32313672 -4.7975445 -2.61964 8.628963 -6.686211 4.5642877 5.6591916 -2.4080927 2.3273997 2.6652849 1.0288993 -7.3651304 -0.32177085 9.83875 5.6996565 -0.18307409 -3.3989346 2.4475935 7.237755 -1.79351 -1.1765683 -1.3460996 5.1009073 8.394723 -5.340403 -2.1219141 1.0010629 -6.2348137 1.2435836 8.049927 -3.3666403 -12.846676 1.9893025 -2.5111604 0.276923 5.603646 -0.23545249 -1.8175477 -7.643718 -2.2759783 0.5103554 -1.3630339 -2.8547277 6.1360407 -2.7373934 9.844648 3.537487 -3.236394 -6.2649894 -1.8773905 1.2215825 6.338539 -2.627295 0.95624006 -2.3346899 3.1191928 0.87798244 -2.371337 4.6084285 4.0251713 -1.3009329 -9.277738 -3.5679889 2.3395486 -1.5526092 -4.877064 1.6362153 -0.21642318 1.1704998 3.6884391 -1.223298 0.79234064 1.0160086 -7.1308885 -1.1054109 5.5680246 -2.3829448 -1.590797 -0.77252907 2.0914373 -9.448459 2.1362853 4.0077834 1.2639004 0.42368776 -0.949654 -2.520298 5.2526736 2.0300684 -0.4295943 5.6733704 0.78263736 -2.3384457 3.9243162 1.2363448 0.014807086 2.277401 -1.1584368 -3.0042849 2.9680414 -8.926367 -5.416842 -1.509793 -4.977974 -1.7291293 5.3639402 -3.214854 0.8506347 -3.7941358 3.90467 7.3752685 4.6207104 -1.0893111 -3.6381817 -1.124091 -3.4619567 0.89255095 1.4611695 -3.9459562 0.020896412 -6.5321484 -6.3092947 0.34949148 1.145001 -2.825663 2.629372 0.58222723 -1.8873353 0.10473532 2.3162827 7.1295905 1.6854277 1.3744227 -3.851753 -0.506074 4.1463194 -4.7453666 -0.2963714 -5.2827973 -0.99838424 -4.87239 -4.6500096 3.2013266 -8.12193 -0.29722518 -0.38372982 0.56604254 0.61731434 4.0681586 3.1026278 -1.9822598 0.7383932 9.63974 8.451245 -2.0125628 4.5738025 4.661424 0.9212491 -0.2684094 -9.815962 -6.774834 -4.642927 7.134998 5.2009377 -5.8239374 1.5797313 -0.8202032 8.213987 1.8404384 0.1923342 0.6555111 7.1562543 -1.2766035 1.9057251 -5.64184 3.8867493 -2.9263551 1.9597756 5.0983906	(S)-naringenin(1-) is a flavonoid oxoanion that is the conjugate base of (S)-naringenin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a (S)-naringenin.
107730	-1.5111475 1.9436651 -2.0666044 -2.6005776 0.59901494 -5.223863 -2.4622536 2.0289688 -1.0606005 0.5078386 3.8474548 -5.9198036 0.48531532 4.9700694 1.5251012 -0.46361673 2.2814095 -0.26064545 -9.046553 4.449603 -4.5873876 -4.9462523 -0.2805537 -4.4791546 0.3006652 0.54247683 0.6984496 2.8868132 -1.2474115 -1.6666698 -0.06801072 -0.652643 3.3474813 3.7021923 0.35053563 2.3758628 1.3206764 2.1827285 0.34869295 0.6008903 -2.5425725 0.2759826 -0.19612981 -3.7222054 -2.2312212 -0.5578424 2.9183705 -1.1576552 -0.010337651 4.7967005 3.2096093 1.628461 0.67454493 2.6395118 -0.51198614 1.6620793 -2.3258162 -1.9240849 -1.3993298 -2.1668756 -1.7439638 -2.2602649 1.6847739 2.3376603 -2.0338123 0.694749 2.0650282 1.5138603 -0.85107917 3.7193458 2.1534486 1.6158624 -1.4016933 -0.4354306 -2.5705423 -2.4223697 -1.907664 4.2829933 4.7872715 4.482632 -0.24053949 -2.716469 -0.7062517 0.34156778 1.8864336 -2.1901975 -0.14167969 0.8175549 6.206435 -1.1269543 -1.7890506 -3.4267104 -0.5534068 0.65899384 0.5270029 1.7903754 1.2991614 -0.22646266 -4.870612 1.0431874 2.5433109 -2.7530973 -4.376896 -2.3609035 1.4584577 0.24217862 -0.32659438 -0.15493345 0.2536432 -1.0895605 -2.100028 -1.8233572 -1.6691552 -0.37279856 2.4105597 -3.2357557 1.8040439 0.6997356 1.5159628 4.673895 2.3260798 -0.8500742 -5.0042205 -0.9329666 3.1051886 -2.7441747 4.174154 4.5858808 -2.0490544 0.3130645 4.514618 0.7589486 -6.1421027 0.73189145 7.772164 3.1299703 -1.5999881 -1.8780699 5.4638314 2.634214 -2.0256588 0.08281424 0.09018313 3.6800265 6.9440827 -7.4160085 -2.6770506 1.5455128 -4.529256 1.6618426 4.158785 -2.401975 -7.6942883 2.3717391 -2.0327914 2.1849325 6.57923 2.7282941 -0.023848936 -3.5576255 -2.579443 -0.38830507 -0.72894865 -3.3040936 2.9592774 -4.190313 8.398391 1.7197182 -0.88387245 -1.6679885 -1.5665802 1.3197995 5.1478853 -1.4888924 1.6114376 -1.8219893 6.286726 1.4982605 -3.7655709 -1.1455258 4.893938 -1.9771421 -5.973106 -1.9177481 5.300279 0.457532 -4.0322337 0.81788504 1.6719344 2.330572 5.2904263 1.765327 1.1176969 -2.5527785 -3.9382787 0.1417146 1.4819331 -0.7765391 -0.89305294 -1.69551 -0.40390182 -3.817915 1.5098191 0.77767277 -1.3409449 -0.5672033 -0.11986032 -1.1484057 4.2471538 1.6799036 -0.57818365 4.1387978 0.30851063 0.57086986 3.7607093 0.5971521 -3.3975728 1.9887333 0.6252606 -2.062936 0.7099798 -2.0536852 -4.1853733 1.1332937 -6.349698 -0.67747915 0.741776 -0.5327934 -0.47714525 -0.9986405 2.495493 6.5142136 -0.2983643 -2.5508943 -1.4397006 1.2893034 -0.27819967 1.2982374 0.602071 -1.4930465 1.1530861 -2.5535557 -2.3299623 1.7445755 1.4612383 -2.1460354 0.9575051 -0.19469398 -2.292898 1.3257519 2.408342 4.5252523 0.9322552 1.5754545 -3.8617508 -0.21865202 2.8309462 -5.407978 1.9701011 -2.2558846 -0.9315716 -4.032986 -2.0432456 2.1111894 -3.5341563 -0.5174028 2.376307 0.5804684 1.6163989 0.7332915 1.282696 -0.46332583 1.1902587 6.2421236 6.3900666 -1.9212221 1.3966068 1.9158076 -0.152876 -1.4438709 -5.605949 -2.9881918 -2.5151918 3.2564988 4.7481694 -3.499679 1.6928064 -0.26623246 3.795965 0.30938524 3.4369001 -0.53207713 4.3316407 -1.9701381 0.18077648 -4.342658 2.0148783 0.061427653 2.5512154 2.8097095	6-fluoro-L-dopa is a non-proteinognic L-alpha-amino acid that is L-alanine in which one of the hydrogens of the methyl group has been replaced by a 2-fluoro-4,5-dihydroxyphenyl group. It is a fluorophenol, a non-proteinogenic L-alpha-amino acid and a member of catechols. It derives from a L-dopa.
656446	-1.3855528 1.8480592 -1.1464279 -0.503502 -0.73097247 -5.9456606 0.021564513 1.844428 -0.23725884 1.5457554 2.6192493 -3.6856658 -1.2656242 0.39448798 1.1333966 -1.9257493 -0.55081964 -0.863691 -6.011077 3.2019782 -4.3940496 -3.701522 -0.83492965 -2.822069 -1.1734302 0.14472741 1.0439048 1.3884676 -3.2128038 -1.7687942 -1.3197597 -1.1651791 -0.11501251 3.9234283 1.231816 3.2498085 -1.3052592 3.035916 -1.0148853 1.8551803 -1.5423934 0.019296113 1.013029 1.3901985 -3.4650955 1.0984313 1.5431589 0.037248068 -1.9875983 3.8716676 1.4744097 2.6192305 2.0544653 2.1424007 0.67824876 2.2887676 -1.3019923 1.8876438 -0.49896565 -2.0015469 0.9386536 -2.0030384 1.6409338 1.5084987 -3.2407465 1.0967325 2.0102742 0.6840734 0.4602298 0.62199736 2.299976 0.87750447 -1.1059709 -0.04585519 -1.5104158 -2.4241116 -2.5482788 2.3769996 2.0586214 3.5215664 -0.6515184 -2.2792194 -0.6504615 1.7982988 0.92188203 -2.3760614 -2.0607631 2.5322704 3.318029 0.50093544 0.23557374 -1.0649039 -1.6444712 2.054528 0.2507005 1.4936879 2.3851373 -1.6417794 -2.2200809 1.297382 -0.8770412 0.80233645 -3.4517813 -0.80709505 0.2747028 -0.7451346 -3.3839126 0.8947708 0.43570146 0.58513206 -4.6668186 -0.9083575 -0.16367844 -0.8350167 0.5334703 -0.3325248 0.32248753 2.226413 -0.4316972 4.6478453 2.2398045 1.0752712 -3.6312106 -3.121656 1.471673 -1.0302278 3.9623628 1.8860341 -1.2809584 0.7994494 2.891159 0.3522823 -1.5398672 2.3201554 2.587459 -0.6000512 1.6087763 -1.1522697 4.515799 0.5388138 -2.7144 -0.047118425 0.31568527 1.4361686 6.0407248 -3.0732274 -2.677059 2.618488 -0.5333871 0.26220867 2.1058965 -2.329649 -0.7017308 -0.6030509 0.4144806 1.3523666 3.7125185 0.92384917 2.8194962 0.14191368 -2.333606 0.5530173 -2.2091732 0.15467332 0.68513906 -1.4816855 4.629323 0.42859355 -2.3892748 -0.2347618 1.3875957 2.90851 2.2315576 -0.2609561 -0.8982153 0.89294696 5.977639 4.57926 -2.4475079 -3.3122802 0.34892714 1.2849638 -3.828127 1.4392196 2.065092 2.2949982 -0.31845644 0.006279886 2.3232388 1.392089 3.2441702 4.07994 2.6022103 -0.0027170926 -0.22239035 -0.020115197 2.9491785 1.5585243 -0.50241005 -1.4598359 -2.600464 -2.361247 2.8428469 2.6011093 0.6341396 0.67360574 0.026752666 0.88248366 2.0355752 2.9399612 0.28071773 0.20278536 -0.6285633 0.28546515 1.9083463 0.44337505 -2.0448313 -1.730439 0.7211218 -1.5589957 -2.3109336 1.366366 -2.4498324 2.488007 -2.7559247 -2.0539417 -1.6820185 3.3774474 -0.7829595 2.262846 0.37539822 3.3119597 -1.0601854 0.74628943 0.39750826 -0.4198958 2.0756497 0.19905081 -3.4398084 -1.6040474 -0.33998343 -0.2972514 -0.34716842 0.21777312 0.79321617 -0.19124557 1.2597609 -1.6993084 -2.2079854 0.0794274 2.0946512 2.2135985 -0.19633153 1.8936018 -1.9835601 -1.0820961 1.823486 -2.220379 -0.16071567 0.43537506 1.1017154 -2.574348 0.8090721 0.16359976 -0.055395372 -1.5169406 2.4125988 0.5520573 1.9380634 -0.47046137 0.48360872 -0.46971306 -0.65971553 2.8622935 4.2712264 1.8411802 -0.8122175 -2.0759335 1.5633805 -1.4777801 -2.648376 -0.46172124 0.07191491 1.9456677 5.763012 -2.6596432 1.4991742 0.4296384 4.275571 1.6858681 4.7895985 -3.2578413 3.9194 -2.5619912 -1.2858269 -2.7197487 -0.96283334 -0.29466745 4.497048 1.3123864	3-sulfolactic acid is the C-sulfonato derivaive of lactic acid. It derives from a rac-lactic acid. It is a conjugate acid of a 3-sulfonatolactate(2-).
5460819	-1.3169376 2.106339 0.03401582 -3.1463141 0.8297587 -5.9251313 -2.085803 2.1702917 -3.154152 1.4068019 4.521392 -5.0094404 1.0890348 2.3450162 1.3310882 -0.8649663 -0.73106116 0.97546875 -5.128129 2.2268488 -4.4678326 -3.184321 -1.5219041 -5.161802 1.166889 0.72843754 0.38538924 2.911631 -1.7265534 -2.229008 -0.6083078 -2.7349052 1.4738456 1.8715612 0.1543044 2.5544286 0.9002611 1.3612226 1.0719577 2.0774562 -2.3031263 -1.0757606 0.8348609 -1.9747336 -2.387776 -0.5380604 3.4755218 -0.28756574 -1.6167535 3.8835475 4.3326435 1.2966211 1.0735389 2.1878865 -0.14107564 -0.34714702 -1.2041484 -1.9903426 -1.74184 0.10743989 -1.6372145 -1.308473 0.5380378 1.6087705 -2.0006654 1.8054795 0.4475698 -0.7526872 -0.1960823 1.7388812 0.6769978 2.0173187 -0.6771279 0.6214223 -1.8445086 -1.1573632 -2.7267747 2.4743392 1.8421354 4.1571527 -0.4124502 -2.4914987 0.4844275 0.5900478 0.5126061 -2.0790563 1.4927385 0.75175124 2.8172855 0.32377887 0.10057354 -2.4792647 -0.77603763 0.5602734 -0.8323945 0.8053346 -0.05304347 0.15828215 -5.012791 -0.596479 0.16919911 -0.80569696 -3.895907 -2.7084248 2.2505891 -0.039131746 -0.4637633 -1.7075595 0.40654644 0.531242 -1.8598986 -3.5073333 -2.4989727 -0.49516138 3.2025023 -2.1560068 2.945653 0.72248095 1.8195906 2.858146 0.91694033 0.19717085 -3.988984 -1.2288347 3.3862026 -3.2831357 2.7420356 5.618437 -0.05883707 -0.65743893 3.7376215 1.3954812 -4.328639 0.5605376 3.3479526 1.630453 -1.039264 -2.2322702 4.260188 0.46906856 -1.1427166 -0.14069146 1.3589973 3.9785028 6.895343 -4.8766737 -0.08697465 1.6058176 -3.4543438 1.7577579 4.101196 -1.6886021 -6.860448 0.47266364 -0.572699 0.9658798 3.6692114 1.3764405 0.9603528 -2.5906339 -2.2345228 0.3328504 -0.76462245 -3.1525745 2.7182412 -3.2789664 7.1204863 1.6694307 -2.4665961 -0.7749065 -0.40075254 1.5425268 3.1605768 -1.3460331 1.1813368 -2.0514429 5.5334067 0.4483765 -4.4229474 -2.829891 5.1738772 -0.7489308 -4.764662 -0.17823006 3.247871 0.60464936 -3.818668 0.555307 0.2862805 1.79608 5.163961 1.8735672 0.190273 -2.4995308 -4.2865825 0.428981 1.1093051 0.78068626 0.6731413 -0.8608931 -1.8591948 -3.9852936 0.5506808 1.4137672 0.08114505 -0.30489743 1.2141064 -0.66050243 3.6959395 2.5083601 -0.1665138 2.6790376 0.42263997 0.2286076 2.440148 0.92085284 -3.4819343 0.83455366 1.546125 -2.0000298 0.6371529 -2.1087644 -3.5168478 -0.07229094 -5.3195558 0.34156114 1.3093325 -0.45277184 -2.0210588 0.7824664 0.55472326 5.4584417 -0.77597314 -1.5436215 -0.06767343 -0.097790405 -0.30184644 0.5718097 0.3081037 0.13753104 0.794342 -1.1056535 -1.3168955 -0.14842378 0.49944624 -3.1856856 -0.37620756 0.073113486 -3.9369407 2.2306218 2.0949106 3.7740235 0.29596162 1.5290431 -2.5258522 -0.26874268 2.6075785 -4.220593 0.9723609 -2.1548727 -0.19534373 -2.5029724 -1.6539024 0.963393 -2.541984 -0.08868675 1.7023319 0.37728965 2.847693 1.3548379 -0.050928682 -0.09448693 0.14635338 4.676675 6.282607 -2.1626282 1.2486185 2.4639008 -1.2392483 -0.89578384 -3.7350764 -3.5758364 -2.7787733 3.0913448 3.9165015 -1.6558987 1.7141241 0.50747645 3.8706107 0.21846257 3.8881128 0.27108067 3.3604717 -2.4075117 -0.19819067 -2.9967012 0.9506742 -1.0247357 2.3234603 2.2048583	L-tyrosinium is an optically active form of tyrosinium having L-configuration. It has a role as a fundamental metabolite. It is a conjugate acid of a L-tyrosine and a L-tyrosine zwitterion. It is an enantiomer of a D-tyrosinium.
46173378	1.4451385 7.151478 0.27308887 -1.8567779 1.7254283 -13.10846 -1.8505867 2.1168246 2.6409118 5.310275 3.5798955 -6.573733 -5.509942 2.1014569 1.6557283 -3.6677692 0.90682036 -4.1961765 -13.607174 5.534894 -6.101275 -8.290828 -7.3021135 -1.3966837 -5.445238 3.727716 0.06788781 2.5028584 -0.06317013 -4.433918 -0.011033475 -0.77480143 0.6228645 5.98931 11.0858135 -1.6242088 -3.5158417 5.0205083 1.2643636 0.49797958 -8.807393 0.1438306 -3.3327885 -1.3983135 -4.7561803 1.7252635 0.113926634 1.7640865 -3.9704075 8.425466 7.4675455 -2.9426441 6.0020447 0.7975235 8.7454605 -0.17741174 -2.4032593 1.957197 -6.6093135 -2.9913225 5.360683 -4.4387393 2.1883109 3.1198008 -3.3246233 2.500652 3.0597134 3.9546986 -1.5262902 -3.488035 1.5666986 3.7415912 -9.194299 0.26932606 -1.1751838 -2.5578804 -8.769531 3.542181 0.26264745 4.176241 -4.7758284 -6.557475 -5.519678 2.5849814 1.245487 -2.0069354 7.164083 2.3251734 3.9022343 0.9679477 -0.90149343 0.009972673 -1.7145376 0.31268817 -4.2494593 -0.63799864 5.82924 -0.17799827 1.2781073 -2.3097062 7.760454 0.8983523 -7.8681836 -0.8561353 4.9771333 -1.9125612 1.8075938 -0.66876876 1.9794977 2.2118392 -6.576165 1.5968434 1.583537 1.7455529 11.6712675 -4.1542745 1.9868138 -0.046359926 6.404866 3.8927135 7.5219502 -1.0346833 -9.653555 -0.11617482 1.2551986 -9.077955 9.405285 6.0523667 -4.2536182 4.0319433 3.3537903 2.6480067 -4.6431212 7.2397394 10.332906 1.1922672 5.898069 -2.4352813 9.6189995 5.413506 -0.86262983 -1.7017348 2.0643187 2.1751413 10.516553 -2.9952912 -1.8248754 10.085759 -7.807001 0.98561776 6.2821765 4.0092993 -6.486186 -1.8146236 0.9021502 3.3104274 11.8799515 5.549076 8.147357 -2.6767266 -7.7219796 1.7750846 -3.6017394 -1.0693059 4.051931 -4.632815 13.51123 2.9011624 -8.103116 -1.1240073 3.3577497 7.640883 4.2310157 -1.5237067 -0.07947099 -1.5461072 6.0337057 5.4557934 1.9763556 -3.7995703 -5.1314354 1.5168605 -5.1631064 -3.114698 0.44857636 -3.5854945 2.0174992 -4.771807 4.912851 0.81396824 5.553593 7.028424 0.9204811 3.4008048 -5.039105 3.4587312 2.8472118 0.40446404 -0.3458023 0.624381 -3.04982 -3.0144913 3.8667824 7.72042 2.8438756 0.508041 0.932132 4.2055736 4.18938 7.8137574 0.29676357 0.58597183 -3.554687 -1.4883347 -2.653057 2.7898233 -0.31967258 2.5123723 5.0607963 -2.0597665 -1.914837 -4.929623 -0.3063657 5.244506 -1.9771581 -6.354289 -5.2139 -3.0184336 -1.4089622 2.0771136 -2.1892846 2.153255 -1.5319129 2.6609683 0.31712583 0.992226 7.4663177 -3.006322 -1.6122129 -2.0314672 0.55789846 1.1087747 -1.8058302 -1.0424517 4.21493 -1.3492602 -1.5773295 -0.9063343 0.9176734 -1.5168664 2.7880347 -1.1949824 -3.3425968 7.207627 5.2831545 7.9710703 -0.5633338 -9.900663 -0.60087913 2.2599425 -2.1467066 -1.9162239 1.836396 -1.7367977 4.511034 -0.92652476 2.4111085 4.195606 4.62148 -0.061220974 -2.4359505 2.8852262 2.9840615 -2.7452068 6.877776 5.093771 1.7906239 -5.207754 2.524158 3.6564174 4.7986975 -5.6405926 -1.3512541 -1.759602 5.5107303 -6.7147446 -1.6707964 -3.3028238 2.365823 -0.4039808 3.7364361 -4.187698 6.343604 -1.683027 0.53569615 -8.1102 -1.8601301 -0.00148765 5.6463556 3.6378188	1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate dizwitterion is a zwitterion that is derived from 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate by deprotonation of the phosphate OH groups and protonation of the amino and guanidino groups. It is a tautomer of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate.
91666418	1.6972542 11.673053 -6.607549 -4.700098 -9.535051 -2.314271 -7.7286835 4.3522944 -1.4626206 0.043154165 6.799473 -11.482682 10.218949 26.04285 0.7717389 -9.321982 9.663755 4.5456576 -17.904129 3.791098 -5.1434674 -7.314762 -2.6693707 -13.358749 -6.008153 0.44315392 3.1772597 13.835306 -7.4936576 -9.042815 -5.8258433 -5.183082 4.4318414 11.3101635 10.6755705 11.299907 1.975409 7.4492784 -1.0292492 2.3192914 3.9159935 -6.153563 -0.08018828 -14.938184 -7.532796 -0.68533003 3.0668879 -0.8672385 3.5845847 0.4960181 11.572794 -3.4645975 7.128204 14.6039505 0.22744435 -3.201599 -1.2369661 -11.880505 -4.386851 0.12430778 -1.5086145 -0.84775513 -5.8265605 11.105227 -0.526319 1.7968528 1.0736551 10.36963 3.328924 -6.5025854 8.999779 4.7246623 -14.2451315 -10.990288 -3.7982578 -4.269539 -12.212015 14.332624 16.93387 15.289045 3.7703216 -10.418511 7.1689086 11.562172 -0.93031436 1.157381 2.0488787 -0.31793082 9.621641 -10.500792 -8.891399 4.6480656 7.8170543 -3.0484438 -8.271896 9.751113 3.2899296 2.857735 -3.358217 1.0536438 5.1640024 -16.146807 -15.693829 -6.3518114 0.74610955 3.0243175 8.318217 -5.835986 2.1315691 3.2329597 -3.8385427 -2.2099562 -16.920769 -10.812251 3.9140377 -2.8118317 4.303627 -3.9741063 5.5614443 14.101965 12.557637 -4.362989 -10.7039385 -5.678199 11.427739 -19.48474 17.694746 1.5119036 2.3487496 10.919607 14.594854 -11.003514 -16.713297 -0.6199076 21.559168 2.2828028 4.3775325 -0.38073146 18.99181 17.40805 -4.596707 -4.5501714 -3.51913 11.606795 12.263085 -10.250756 -4.12056 8.751816 -10.136316 0.6250899 2.4735591 -0.5703175 -37.962452 1.6991556 -2.2543607 -9.215028 10.2098255 9.463171 7.6915483 -15.058907 -7.587939 11.61496 -7.4511666 -8.499877 10.61324 -5.929459 7.427257 12.968853 -2.3790474 1.0800415 -4.4381723 6.1792088 6.4223375 -2.3111193 0.3239905 -2.6436553 9.790464 4.4873915 5.8563724 6.4449873 6.8702407 -3.760424 -7.8958983 -9.430297 7.144177 -13.961706 -17.959034 11.350714 6.211784 1.8679266 16.327673 15.456402 -1.1842105 -5.099326 -5.783669 3.2161992 6.3727036 -5.983362 2.6253576 -0.75581473 -1.9502558 -8.8981905 4.5977097 6.8602986 -4.2413917 2.3536997 2.4577906 -12.132935 11.060412 0.42193186 1.8721783 15.225501 12.476858 -1.4397243 12.968702 -3.621689 3.6897302 1.5649606 1.8261987 0.8632662 0.77054125 -10.747005 -9.47972 3.3276596 -21.633764 -4.717997 10.126328 -13.611547 0.8217377 -10.472088 3.0297134 9.564171 6.2884407 -12.635406 4.959747 -3.1239996 7.929562 -3.8813818 4.4562807 -1.8866404 5.7832565 -9.608336 -8.028343 -6.0225816 -0.50525445 -3.9839387 6.6480556 5.7218304 -0.9769719 2.8431745 12.357993 6.2955756 -1.0745732 3.623606 -1.1271985 -0.6271021 15.001221 -8.30572 -3.394042 -14.92446 3.7831461 -11.108574 -12.614173 1.9988612 -14.3250065 9.85751 4.9156313 -1.0851455 4.6493726 2.9455638 -1.9821497 0.08406785 10.797881 13.621794 -0.98305583 -4.018978 7.8846292 12.802261 0.22004423 -11.02632 -18.596191 -3.0960722 -11.14951 4.7791996 8.630918 -3.016757 -1.0082885 1.3549794 12.378868 -2.8434713 4.1366243 5.4569507 11.714218 -4.639411 2.9923792 -4.8393755 5.229278 3.0453353 0.74140745 5.572804	(3E)-phycocyanobilin(2-) is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (3E)-phycocyanobilin; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a (3E)-phycocyanobilin.
5460183	6.7862363 22.595234 -11.891666 -18.708729 -1.1907969 -20.807636 -18.949173 17.964832 1.5202892 19.772425 19.369024 -41.04281 -3.3662794 18.819197 3.7112145 -23.795952 20.418488 -7.455937 -46.61287 6.554622 -8.70607 -28.453455 -19.455265 -11.950557 -14.984469 19.646221 2.5697534 30.698187 -10.461366 -33.212112 -0.3643639 -3.8884783 0.9296233 26.927664 21.99699 5.066317 -14.307153 23.394625 1.8841567 9.065268 -16.329885 2.520264 4.8846593 -25.976019 -27.987146 -2.8449392 -0.92692715 2.9538715 -4.7898397 18.842863 15.060218 -12.557174 15.26007 16.773157 15.305887 9.758837 6.0580287 -4.8148465 -13.342712 -10.569524 19.190145 -14.873612 -0.8482434 16.290314 -16.625153 -6.6766872 14.763439 25.17217 -0.41864163 -2.4750407 2.8952858 9.951804 -38.696106 -5.4270835 -0.6877079 -6.7652173 -11.124533 13.022142 16.8151 29.982056 -4.2142844 -17.12216 -11.056534 23.307589 9.733745 1.698559 12.135072 8.3433075 16.808107 -16.2198 -14.068151 6.5732913 4.114688 -1.1801163 -6.808466 10.744048 10.560581 2.8637166 -10.054541 -0.46670747 9.254129 -24.839003 -25.671066 -2.9098117 8.809994 0.51116073 8.647778 -19.153269 -1.0543805 27.569939 -13.760875 8.340885 -19.66859 -9.132107 24.806442 -6.797702 13.6557045 -6.424605 9.962114 27.831244 20.162746 -5.367114 -20.909796 -1.6244985 11.966342 -36.75226 37.79367 13.115014 -1.2372723 24.87845 22.126705 -8.939813 -22.432613 15.499196 36.472733 7.5997243 7.755253 13.773144 47.520065 29.6145 -13.921086 -14.160213 -4.6952024 15.111578 25.64594 -31.694063 -16.669573 27.971 -31.21173 3.5109324 8.703537 2.6774745 -44.937607 -2.0833101 -5.111478 -1.0444932 32.385445 30.355618 31.91924 -26.205082 -23.005548 3.8020973 -18.759653 -20.435833 6.757682 -13.745862 36.106644 20.487669 -18.966969 -1.2269723 -2.9839451 10.525979 14.238605 -0.93889904 1.968859 -17.372076 18.314373 24.620417 -5.8926973 -6.7114863 5.3958607 -0.7216453 -18.833675 -12.154868 20.33202 -5.0910964 -25.473345 15.837586 11.28682 10.460772 38.803795 22.488258 -0.78574926 -9.644364 -9.129289 4.786141 12.688218 0.026378602 9.518644 -0.80574334 -12.551454 -12.465639 7.3607635 26.782946 -9.927465 -3.5326958 11.606148 -2.6822476 14.793269 19.10851 1.8578285 21.248491 3.7614946 -9.6718025 16.164139 6.182953 -7.2507544 4.5055413 12.025747 4.161624 12.213144 -19.93257 -22.899786 10.122577 -33.717392 -8.935689 4.0788207 -12.461405 -4.2962747 -1.8746333 2.2594535 16.439713 -13.560681 -28.699827 6.7573047 15.241168 34.856304 -7.978859 3.1555905 -16.184475 8.986399 8.025344 -18.177614 2.9722629 -6.4785347 -18.198807 7.776473 10.014848 -2.0259457 -1.4495764 24.330864 8.941607 -14.15614 7.9735775 2.4931626 25.001488 20.23346 -17.577904 -1.2407302 -24.305119 -3.4101415 -24.477608 -10.032734 11.841156 1.2090988 6.599241 6.6273613 6.160374 9.397778 -10.047531 -12.856447 12.316421 16.829948 15.753672 20.637014 0.79832745 2.9394696 4.097334 -4.287447 -10.473175 -11.265787 -11.332263 -3.0572584 -5.588019 14.574263 -13.347635 -10.026778 0.48940086 22.646418 -14.749858 21.951971 -5.4400835 30.777058 -1.1224058 -3.0188591 -35.48092 12.208891 10.81572 9.896766 25.097403	Cob(II)alamin is a cobalamin in which the central cobalt atom has an oxidation state of +2. It has a role as a human metabolite and a cofactor.
138453912	-2.2073913 4.6283784 1.1013886 -0.2964687 -0.5633882 -12.999079 -1.5137043 0.37208372 3.1557567 6.4523244 2.196788 -6.752926 -3.4633093 6.777536 5.1926804 -2.959489 3.0091686 -5.3820586 -17.806692 9.034055 -7.095192 -7.9370766 -6.094887 -6.451534 -5.9127054 0.59581304 1.8822722 6.496227 -5.434804 -5.1036234 -2.7344682 -2.1815374 -0.89039385 7.9185257 10.173139 2.4434059 -5.538175 8.367868 -0.29561627 0.9075538 -4.8710976 -0.26175725 0.41794163 6.5918617 -5.171157 -1.1979531 2.939597 0.9961318 -3.315222 12.4212 6.2233024 0.74055773 8.873643 3.0555851 7.6833563 1.7018929 -4.990558 6.0392942 -1.7773976 -2.716227 3.5094879 -7.531767 0.35490268 5.3811173 -4.886313 0.4901076 2.2781498 1.4639345 -0.46412653 -3.1732817 3.5766795 2.107004 -5.3296733 1.6467277 -2.126526 -4.1721573 -12.386675 7.856888 1.9926853 5.273491 -4.6024227 -4.660774 -2.159396 4.5854073 1.5831158 -2.384199 2.1354094 3.0970945 6.339745 -0.8718282 -1.0400755 0.6213502 -1.5531851 3.7509446 0.14356321 -1.8289047 6.486098 -1.208396 -1.2284755 0.21432044 2.326038 2.152369 -9.439274 -0.14575045 4.3025074 1.4115793 -1.7892476 1.1941742 2.3436644 3.3765996 -8.889127 1.8595194 -0.7485669 -2.5662975 4.881941 -3.4301925 -2.3730576 2.5770497 5.211645 8.096999 7.261347 1.2397512 -7.1718802 -5.165952 5.2939897 -9.704785 10.09793 4.4528117 -6.2388053 5.439641 2.5978012 -0.3494096 -5.053064 8.42052 8.959172 -1.8991697 3.396406 -3.256342 9.013898 5.736304 -7.4256606 0.4025845 2.274634 3.2097383 17.189589 -3.0873482 -4.7413044 8.968187 -7.5423527 1.6025522 5.0617466 -1.5126029 -5.250438 1.6736145 2.0007105 3.785979 6.863746 6.3818 11.570266 -1.8722254 -10.453005 2.4707596 -5.012921 0.30682743 3.7590857 -2.2359333 15.092644 4.3615575 -4.559637 0.19184396 3.813201 7.862341 4.4807534 -1.9259216 -1.9376112 2.6136465 11.769409 9.149564 -1.3809786 -3.7925823 -3.3732984 4.1948357 -4.990251 -0.7338345 2.7735646 -0.0101147 -1.5396085 -4.8258486 5.54149 1.5281954 7.5407643 6.823282 2.1733522 3.1986647 -1.786094 4.2964044 3.2548206 1.5886514 2.6463408 -0.6955698 -2.138732 -5.6827846 6.5303426 7.592935 3.2864 -0.84312046 -1.464812 -2.1194615 3.9774182 4.867873 -0.47111443 0.65730464 -3.1780663 -1.3613008 -1.284559 5.008003 -1.8640649 -0.9505795 2.5984945 -5.233048 -3.4224913 0.18252805 -0.47068968 6.3352575 -7.6085625 -4.8945127 -4.66571 2.4624662 1.8911088 3.903775 2.2833269 3.7490513 3.0806074 1.0051563 -0.45202118 -0.9425279 7.3354754 -1.0033903 -9.062317 -5.1777835 0.30280292 -4.302077 2.1083179 -3.9499319 3.9843194 2.9040933 2.946616 -7.1565614 -2.9403903 0.93988824 2.2608345 5.121891 -1.5115887 3.1354997 2.037212 2.9189796 3.1555834 -9.967576 -4.1363077 0.924158 -0.5612707 -4.842255 -0.65539837 -3.2192245 -0.9632075 -2.737963 5.586271 4.7827063 6.880431 2.4625995 -1.2125154 -2.0830116 0.07108573 7.1311417 10.640406 4.831062 1.848388 -2.3166726 5.7445416 -2.1468346 -5.4130344 -2.9218068 -3.3336017 2.7259161 10.300795 -6.365924 0.02190797 -2.2655501 9.88767 4.5584645 7.5718384 -3.3832526 11.594278 -1.861819 1.9659004 -6.888444 -1.0840638 0.27642024 7.5399647 2.506429	Xi-progoitrin(1-) is a glucosinolate resulting from the removal of a proton from the oxime hydrogen sulfate moiety of xi-progoitrin. It derives from a gluconapin(1-). It is a conjugate base of a xi-progoitrin.
91820566	9.139921 21.767395 8.359597 -12.520388 7.1558356 -25.60878 -5.747121 19.192997 1.939796 16.423737 19.789135 -17.507853 -1.1235709 5.83116 5.00972 -13.643133 4.897264 3.774731 -35.501446 11.018511 -23.41008 -19.465544 -18.796656 -24.474894 -18.407707 13.371322 4.8249326 23.005852 -11.775932 -18.054838 -0.6954888 -5.7366858 1.7689816 18.418066 24.418978 11.708204 0.48249945 27.790236 -2.2256556 9.393238 -14.371781 -7.6776314 -3.909294 -8.823281 -23.289326 2.4589179 6.638455 2.117937 -5.088753 11.186114 26.12635 1.3740023 18.024776 13.508283 20.726095 -11.078243 3.1857352 -2.4879797 -8.18047 -14.191326 4.7140527 -18.049135 8.530931 20.257088 1.4815701 -0.8502909 7.1148806 0.50094974 7.5088973 -1.6109844 1.127362 5.9270935 -21.214357 10.754691 -3.570796 2.657352 -18.514013 11.793118 7.40905 5.956314 -12.552988 -11.862802 -0.9146574 11.380054 3.738264 -1.8799744 14.214365 10.39994 23.208475 -12.804834 -2.6171308 3.5970702 11.443561 1.1941464 -7.841563 -1.2603002 15.294769 -1.4226559 8.594131 8.816187 12.905252 11.839422 -14.155574 -1.8190912 -8.914372 0.7800066 2.2619872 -0.67407686 12.0707855 26.593266 -21.480864 -0.3914522 -17.43032 -4.029529 15.952913 -0.4010747 -4.888334 2.381671 17.412413 19.97203 27.750927 -0.3663552 -27.787537 -0.2285292 14.565357 -33.73771 32.220005 22.985485 -2.4358318 25.002321 20.130062 -6.202882 -18.819803 19.749102 28.591528 -0.31041843 11.420528 0.9487556 34.79531 14.930048 -5.56798 -4.760062 5.5242004 19.734653 33.22511 -32.175373 -8.1691065 33.473804 -28.165844 3.2367034 16.770458 0.7907531 -26.70472 3.2078824 -8.887664 7.7893887 20.82193 26.792253 32.352737 -10.668201 -20.396372 4.9098196 -23.384567 -15.5365095 14.886251 -10.565611 28.951998 18.285921 -20.745857 4.515283 9.56119 16.880692 9.940288 -6.769473 -0.10976696 -7.351706 31.631838 12.418316 -7.221611 -13.721506 2.0440145 0.38549715 -9.89127 -2.5915134 15.842096 3.535366 -3.8064976 -2.9765346 7.075996 5.520058 15.600276 21.55782 -0.14214285 -2.942176 -7.931972 6.8643713 3.5666077 1.2115282 1.0281632 -0.18291315 -13.52835 -11.031156 13.843095 19.447916 4.513653 -2.1666346 3.0157616 -3.3729172 13.51676 12.627619 -0.72431684 3.2716453 3.5316176 -4.0564413 -0.31768146 8.064342 -8.42281 5.806397 19.28215 -3.3507428 -4.8127985 -3.3073955 -12.59406 10.445669 -28.501024 -8.948584 -7.541045 -0.17157422 -2.8881192 3.0053923 -1.4103746 13.820663 -8.832939 -9.067117 1.9122782 1.6712562 26.012327 -4.9474154 -4.808799 -4.4247007 6.344697 -3.0714207 0.2847513 -9.289479 14.7123995 2.5493474 4.3943005 -7.5302424 -6.058781 6.02507 18.585175 6.426116 5.4720583 1.7637676 -0.71815866 5.1666775 9.851166 -24.666405 -10.487627 -7.8084006 -0.015318483 -12.538323 -3.2852361 -5.8590155 10.568868 -4.037734 7.324091 -0.53757393 15.286426 -8.628587 -4.742071 4.3322554 14.913715 1.127374 22.159266 14.338124 -2.833585 -15.8906555 5.602562 -0.22477537 -1.6581769 -6.7700267 -11.570711 -2.1715336 19.666916 -5.5739126 0.12488341 -8.593601 12.890945 0.7801218 21.18536 2.424476 17.720787 -5.7159185 7.2914147 -19.895996 1.2510625 9.199595 8.887526 10.869338	18-hydroxyoleoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 18-hydroxyoleoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a 18-hydroxyoleoyl-CoA.
12850019	5.1709213 6.1537747 -3.4006197 -0.6715526 -4.5195956 -5.2099295 -5.640005 -1.3670989 1.4028744 7.635041 7.5008345 -5.6319475 -0.5812388 11.655588 2.5917664 1.1064315 10.651559 -1.5656315 -8.530561 6.7383537 -6.241335 -6.9810705 -8.329176 0.327447 -8.765742 1.5075424 -0.7039063 13.769293 0.38455695 -5.0036335 0.052476645 1.9554365 -0.059565455 5.2885036 10.422558 0.59886813 -0.3162717 3.4025457 -2.6184244 0.46664402 -5.312024 1.6528126 9.92964 -1.0654707 0.13606332 -2.4663095 4.046246 -3.8246827 -3.8527422 3.6840086 5.6766334 -3.9403377 3.9125419 -1.5914447 1.9350528 6.815937 -0.8256197 4.757058 -2.0893943 0.75577134 5.1507516 -4.8543863 -3.8926291 7.417043 -3.60807 -0.56846523 1.7521459 5.0147324 2.5348988 -4.2941775 -3.456245 2.4181356 -2.9008741 -0.659841 5.056006 -5.355643 -2.2802076 9.446928 4.2704024 4.9024158 -3.0753825 -3.571332 -0.4512552 7.5725164 1.900196 -7.1482434 4.0980086 -4.2526503 11.886863 -5.459099 4.4115634 -2.3908563 -3.3271012 2.1504273 -3.316064 4.9810457 -1.1675749 -0.8573984 -4.010131 -1.6613457 0.43468803 -9.271235 -8.76688 -0.058965594 6.1201115 3.0314543 -5.8562884 -7.812532 -5.3955154 6.9965043 -8.875849 2.2586076 5.7309146 0.02471669 6.576702 -4.393937 -1.0094831 -1.2113473 4.8851438 6.2605476 2.2151182 2.6077337 -4.066844 -3.5748923 7.2009163 -9.508565 8.504501 4.4436145 -4.3973527 7.9809875 3.178585 2.257372 -8.7044935 0.930197 7.5432615 3.0033212 6.5254407 2.5042129 6.4901924 6.854576 -4.5662007 1.2745478 1.266433 5.236623 -0.5402496 -2.2878945 -5.7310963 4.8351088 -3.1048882 -0.3502999 -2.5499754 -2.0886607 -5.5010214 1.2614588 3.9991581 -1.5655591 5.3949146 2.7672694 4.1915483 -3.1620195 -4.8662066 2.9727557 -6.9554105 -2.7093904 -9.515495 -3.344005 6.99902 0.5346001 -3.8528023 -2.9715977 -1.5965446 2.4186234 1.6533191 0.6738531 -1.8539667 -2.5871468 -1.3117133 5.6803927 -1.2681515 4.1909366 -2.134114 5.484931 -7.674603 -1.0105369 5.0036516 -0.50391096 -2.1556354 0.31410778 1.6085821 1.8923553 7.952264 5.600295 6.475246 -5.8971734 1.2955946 2.1323614 7.0068827 -0.68864155 1.4122615 2.6497245 3.6284277 -0.59250426 5.412435 5.5018487 5.984335 6.759199 2.5885193 -0.8932217 1.5821984 5.9215765 -0.52534884 0.25116646 -3.312749 -5.130179 3.1869526 1.4087135 0.9153537 -4.037784 -1.8877318 1.5855393 5.3883123 -6.335185 -3.122529 0.055029616 2.5124037 -6.0356274 -1.5709041 -0.77325404 -0.036863595 3.4356654 -1.3877611 -1.3733763 5.9651146 -1.0404534 1.4615667 3.119439 2.2613106 0.5701199 0.03696534 -7.2000127 -6.4299636 -3.8697567 -4.8487067 2.6283162 -6.085909 -1.8704731 0.38642994 5.222007 -1.827796 -4.0328374 2.1663916 0.9486198 -0.7207223 3.5394986 -0.2030493 6.610881 4.9881124 -2.8123453 2.2006626 1.2681056 -6.96686 1.9217207 -4.545134 0.1760235 -6.739217 -5.1511993 1.4583583 -2.577422 4.1674843 -0.045686156 -2.2474797 -0.14411023 -4.6690655 6.579474 6.769572 -1.7931062 -1.2585166 -1.2949089 -1.8691603 -7.3640485 -9.277045 -4.516847 -0.2691512 2.1445155 0.1574041 -7.268175 -10.664154 -1.3023915 7.37715 4.0122037 -0.48013398 -2.0428793 10.191629 1.3027878 -2.3082435 -7.084011 2.2606094 -3.361088 0.6160841 4.264782	19-oxotestosterone is an androstanoid that is testosterone with an oxo group at position 19. It has a role as an androgen. It is a 3-oxo steroid, an androstanoid, a 17beta-hydroxy steroid and a steroid aldehyde. It derives from a testosterone.
21760452	-1.4201248 2.5952897 -3.6968672 -4.3957624 -5.5301976 -3.6388226 -6.067377 0.551148 -5.7175717 2.787736 7.499315 -8.489378 3.0396774 8.983458 4.865448 -1.6005945 3.7223482 -1.8620378 -13.078329 4.6339965 -7.004117 -1.6497834 0.33390757 -7.8555155 -4.5346923 -3.092951 -1.3263375 11.305814 -4.4681287 -6.4594216 0.31815916 -0.5153737 1.2716784 7.4373283 2.7626247 5.969673 2.356445 0.67123896 -1.7594995 0.30121967 -2.635008 2.1992328 -0.7272718 -7.0791774 -1.8392351 -4.927736 10.558733 -5.1579776 -0.22272032 5.4765863 9.616996 -0.0697491 3.8220646 2.397006 0.15277138 1.6906894 -1.4544309 -3.745323 -4.23782 -1.7601415 -0.028452642 -4.202975 1.1752368 7.242279 -1.6101805 1.1808597 2.8714256 1.8736148 -1.9074259 2.8447397 -0.58598775 7.2093143 -7.140852 1.4570434 -3.5596755 -0.8963368 -6.9207273 6.0242615 7.2789903 10.063117 1.5691371 0.430775 -0.33582896 5.634152 -1.6122669 -5.3521976 2.5093546 -3.7899961 12.4321575 -2.1086507 -3.5532284 -8.390507 -1.2168001 2.3347516 3.0620103 6.3754873 2.457386 2.943499 -3.709229 2.7469447 -1.5679443 -4.0267353 -2.755362 -0.56712806 1.6384649 0.3506743 -1.7969861 -3.7664287 -0.08758824 4.413843 -5.112507 -7.1232677 -7.6804833 -3.6884174 2.168602 -2.2855644 2.4977307 2.465 0.28376976 6.1543064 0.7125058 -2.5479581 -1.6271348 -0.26342365 5.66114 -8.547028 7.5877013 8.034076 0.7094281 2.523082 7.3998294 -3.4281702 -8.94939 -0.11755717 2.737219 0.568774 -4.2207685 -1.8143946 2.833088 4.04922 -7.828079 -0.6715661 -1.9637798 1.827947 10.627951 -10.870181 -4.4345627 1.4581767 -6.9553037 1.9428607 5.238834 -7.3136044 -13.698963 4.9801307 1.1961368 -1.5695974 0.19936429 2.0562432 0.3606179 -6.929313 1.5198162 -0.2158245 -4.218133 -3.6211467 2.0359755 -1.4710921 8.855649 6.1723495 -1.82499 -5.509872 -0.9161222 2.6230006 3.647444 -0.6235771 2.4491756 -6.4648237 5.723253 2.7963624 -9.347476 -2.8344455 7.747656 0.5983512 -2.9821978 -0.8852572 4.002066 1.0887985 -7.9686556 5.6865745 -2.0769048 3.082562 6.9794593 0.7100879 -0.09179754 -5.030096 -1.7295816 -3.9312785 1.8857993 -1.6859335 1.6142244 -0.45519352 3.0208004 -7.0882173 3.4437041 2.1514347 -1.847234 1.8467833 -1.2610662 -3.7720544 6.400934 1.5925139 -1.1243708 7.639427 -0.019827157 4.077627 4.3107367 3.8298147 -1.7939112 7.711725 0.6752852 -0.07847944 3.9500997 -10.955523 -4.4407625 -4.4927864 -9.476922 1.6225413 6.4277945 -3.3481073 0.97954947 -1.0674018 4.198408 12.383261 1.6416715 -3.9188075 0.9312622 -0.41338903 -3.3161592 1.0287126 2.9289005 -2.342222 -0.3600547 -3.1553867 1.9464992 0.48726514 -1.5884134 0.2395305 3.9201462 -1.3161697 -5.5008335 2.5452728 0.23447978 7.424248 8.509202 -0.39122355 -5.5960655 -0.36469305 1.6545633 -3.1198027 2.643435 -1.9431505 -1.6472199 0.6300847 -7.607864 1.5679748 -6.631421 1.0625196 -0.10928763 2.1305919 2.2244687 4.1128826 2.2336237 -6.890402 -0.7229291 10.402806 12.1680155 -8.187699 4.7890353 9.228132 1.662252 -2.89245 -10.564137 -7.894725 -9.5017805 7.943621 7.5932083 -1.6454029 0.8489421 -1.0361938 5.4321513 1.5532852 3.9312913 3.8199499 10.488037 -7.3208838 0.0187404 -7.7924533 -1.6957699 4.389189 -0.15758917 2.7263646	N-tert-butyl-N'-(2,6-diisopropyl-4-phenoxyphenyl)methanediimine is an aromatic ether that is 1,3-diisopropyl-5-phenoxybenzene in which the hydrogen atom at position 2 is substituted by a [(tert-butylimino)methylene]amino group. The active insecticide of the proinsecticide diafenthiuron. It has a role as an insecticide, an oxidative phosphorylation inhibitor and an acaricide. It is an aromatic ether, a carbodiimide and a member of benzenes. It derives from a diphenyl ether.
13401	-1.7076979 2.5218067 -1.7790124 -1.6301773 0.18419969 -3.730007 -2.7871134 2.0512478 -0.3346042 1.1203924 1.8549595 -3.0476964 0.22129674 2.4353404 2.3922734 -0.32622266 1.2985218 0.16503954 -4.818593 2.5019581 -2.1788633 -2.0724165 -0.5453426 -3.0157459 -0.01947765 -1.0134491 -0.39039418 2.466219 -1.0490783 -2.274206 0.040350243 -0.38669756 1.8899403 2.3664942 0.7935717 2.4484816 1.3551155 1.2049468 1.1912516 0.24453482 -1.7324013 1.9095671 0.37517774 -1.7596205 -1.6647018 -1.008425 2.949228 -1.2260929 -0.4269592 2.4853115 3.2072492 0.07132824 1.3603355 2.1962812 -0.34459788 0.07220256 -1.9701377 -1.681521 -1.6489935 -0.94987845 -0.33215022 -1.7025489 0.3426273 1.2516658 -2.1605282 0.70076495 0.29486012 0.8235328 -0.9872283 2.4167194 1.254214 0.9784938 -1.8015214 -0.51333034 -1.6191044 -0.85099834 -2.949084 2.5790956 2.2966726 3.238987 0.44235885 -1.9567795 0.5820133 0.68776387 -0.5385568 -0.7808819 -0.29087833 -0.68090713 2.944841 -1.1815238 -1.2979851 -2.7434547 0.12722605 1.0021393 0.18204153 0.48134622 -0.017231166 -0.470364 -3.0250888 -0.7040474 -0.516482 -2.1537752 -3.1521049 -1.638622 1.9547637 -0.03711438 -0.4478212 -1.1356127 -0.093969375 -0.10884215 -0.73189914 -1.5556654 -1.8308171 -1.4474534 2.8039837 -2.1060913 1.6497351 1.3410658 1.4288238 2.7682688 1.0973918 -0.58446 -3.1614532 -0.9312099 3.2316017 -1.5789198 3.6934714 2.2107508 -0.663425 0.43287393 1.7447538 1.55393 -4.029147 1.1135985 4.3454723 2.0060186 -0.8280794 -2.290095 3.3140094 3.2167008 -0.43433008 -0.5387915 -0.7781203 2.2421086 4.412651 -4.418482 -1.4049963 1.1449331 -3.4844337 0.9411251 3.8162215 -1.8544544 -5.6369147 0.9936443 -0.28977048 0.008574367 3.1285641 0.52427423 1.07483 -3.406984 -1.4847617 -0.42063308 -1.6873829 -0.90873504 2.0996742 -2.9977272 6.2448344 1.605508 -1.4565542 -1.6153405 -0.22210804 -1.1485463 3.8937917 -0.71782666 1.1416503 -1.0702709 1.7604605 0.42426345 -1.5347959 0.3757647 2.8662822 -1.7482802 -3.1353717 -0.6056251 2.4828057 -0.21815303 -2.6511595 0.86500823 -1.1166176 0.26120237 4.3427544 -0.47620326 0.42402917 -0.6073004 -3.0516324 -0.7708443 1.4959339 -1.2077867 -0.08425629 -1.3075852 -0.043430008 -3.2844875 0.776328 2.8742619 -1.0641928 0.6727054 1.417947 -1.1454 3.698492 2.2566886 -0.15181613 3.1046581 1.043648 1.2681419 2.849218 0.7047338 -1.6205057 0.7204226 0.5513234 -1.3479793 0.65337634 -3.5716758 -3.5401716 0.09924479 -3.4624462 0.10785688 2.0886664 -0.402118 0.27039206 -2.0196729 0.27923307 3.9818242 0.023268076 -1.1377985 -0.96629965 0.8099745 -0.8010333 -0.006346116 -0.017170638 -0.87372833 -0.0054054447 -2.4268653 -2.6884494 0.5105897 0.7156878 -2.0971754 1.7796676 -0.06027127 -1.7838749 0.032348398 2.3141627 1.974739 1.111064 -0.3393243 -1.5297834 0.456135 1.7314106 -3.5344934 0.18716136 -2.0489686 -0.93807304 -2.090988 -2.4061196 1.7631676 -2.8076172 -0.48627585 -0.38869154 0.8581397 0.33671317 1.4574667 0.9266307 0.18437277 1.8791426 4.504204 4.426854 -1.6353321 1.3844161 1.3541431 -0.6354828 -0.09769237 -2.701479 -1.8825277 -0.3998579 2.037485 2.0226645 -2.3035815 1.8116895 -0.980933 1.1999038 -0.8644265 2.1970599 -0.04849027 2.134113 -1.3153615 0.4330845 -2.591588 1.2521633 -0.36042312 1.2760656 1.7993706	3-hydroxypicolinic acid is a monohydroxypyridine that is picolinic acid in which the hydrogen at position 3 is replaced by a hydroxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of oligonucleotides. It has a role as a MALDI matrix material. It is a monohydroxypyridine and a monocarboxylic acid.
52931137	6.10643 9.868402 4.031545 -12.281057 7.4264746 -10.250397 -4.76918 9.96516 -9.88871 6.6005445 14.145163 -14.0998335 2.7695498 -0.15200081 -0.8647342 -8.707952 -3.4914355 8.55755 -21.153845 1.0065706 -10.801658 -10.734914 -1.9657674 -20.042244 -8.712604 14.5074215 0.94828004 16.43311 -10.636809 -12.5717 1.4224087 -9.787825 -2.6910608 10.461519 14.380721 12.188934 -7.308472 25.92172 -4.140346 11.683078 -5.0663724 -15.101602 -3.2160056 -4.683336 -19.210175 1.8122138 -0.36747622 3.1902213 -1.0430393 7.8182683 15.01968 4.46098 12.767509 7.2353144 11.584288 -13.569739 2.9121776 -1.3550023 -1.4767673 -8.86507 -1.2809621 -19.20578 5.782355 21.053698 9.261571 2.5245895 0.7778547 -3.989316 6.7435365 -6.1770105 -0.5518262 -1.1943994 -10.171498 10.281937 -2.583653 3.8090658 -7.181127 9.353766 2.6064084 5.2722316 -11.641621 -2.7577543 0.6372739 12.025733 2.187799 -1.6621786 8.112292 6.0367284 22.312866 -8.526552 1.6709083 10.138743 11.205735 -3.615217 -1.6725754 1.5553309 5.786307 0.2428397 9.679492 13.674727 10.682814 9.141625 -7.3639245 -1.1505721 -16.456097 6.9313817 2.0613036 -0.3269984 8.329769 18.779863 -12.65285 6.0879817 -17.15438 -3.4066343 6.629375 3.2327435 -4.8687615 7.1478 10.619955 16.144905 22.653301 5.1752443 -13.941096 1.1158499 8.650114 -32.111748 17.45966 22.748102 1.4091982 14.3059635 19.832687 -11.84744 -8.693872 8.119773 12.843812 -3.3038237 9.18355 3.3934526 25.543665 0.16302599 -10.415812 2.8226204 2.189348 9.334709 22.197762 -26.57593 -5.9433665 21.755308 -16.344643 1.5268282 7.17082 -0.33057648 -16.58826 4.92296 -9.934831 7.470017 8.345583 20.089844 27.33139 -2.510971 -16.48603 7.6390367 -12.273904 -13.753837 16.388205 0.20403016 10.192049 17.132809 -8.937023 13.134557 10.002015 20.47869 -1.1054034 1.8481281 -4.7005553 -1.6621405 29.47769 10.069261 -19.237173 -23.748186 1.9421855 4.4351034 -10.101303 -1.971925 13.702441 8.250951 -5.836307 1.4457636 8.074392 14.929131 8.154703 24.621962 -4.4570684 -3.6397264 -0.41808602 2.110145 1.5472027 11.480136 7.58835 2.4231894 -11.953802 -2.9897516 6.030687 5.417343 6.2123976 -9.683843 0.8944264 -0.7921986 3.3987658 2.456796 -7.375605 -2.4925084 7.2290597 -14.518151 -2.308004 1.2341564 -10.115578 0.024080038 17.057648 -5.975517 -6.121872 10.542857 -8.779724 6.2789984 -29.701359 0.4835298 -10.62986 -0.7514625 -8.708106 12.600941 2.1368692 5.343419 -9.343714 -9.292422 4.27927 -0.586424 19.223358 -0.66498923 -9.95619 0.3118809 -0.9797082 -4.1789985 7.238859 -7.2734437 8.892019 6.240243 2.2766595 -3.9911537 -5.6052165 13.4524355 8.685535 2.4914665 1.34513 4.25403 2.4798687 -5.205255 10.45354 -11.932052 -11.992462 -8.91113 6.134079 -9.795806 -2.506967 -9.780862 14.164166 -0.039337546 3.3683743 -10.457072 14.193663 -6.5232444 -9.257293 -5.131263 4.7953324 2.5079098 5.114623 19.973537 -5.8282003 -8.225779 12.379585 -7.1986876 -5.8164773 -2.6347961 -7.205207 -1.1839724 16.449532 6.4710197 4.227729 -2.0474658 10.688108 8.167877 16.55892 5.8094144 11.239009 -4.116128 8.469059 -12.978931 2.9777496 4.70714 8.160455 9.242849	N-(heptadecanoyl)hexadecasphingosine-1-phosphocholine is a sphingomyelin 33:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of hexadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a heptadecanoic acid and a hexadecasphing-4-enine.
5325915	-0.63242245 0.9374168 -1.2075382 0.008984983 -1.1873745 -2.6696465 -0.72383046 0.4782499 2.5680978 1.2686642 0.098006554 -1.346887 -1.3561637 2.8146703 0.19602816 0.91900337 2.3498855 -0.69062096 -5.4423456 2.1571283 -0.92339736 -4.1479993 -2.6888664 -0.9088243 -2.1132915 0.07155873 0.050662532 3.1080296 1.1373272 -0.73031765 1.7999222 -1.609792 1.8661711 2.4593675 3.3862958 1.0759871 -0.69346124 0.96859396 -0.9876998 -0.48819458 -3.2819488 1.0941072 0.87315804 0.29388753 -0.25662452 -1.0574836 1.6314669 0.2972912 -0.99863577 3.573632 1.9916502 -1.1020739 2.4310405 0.70310235 1.478152 0.7654012 -1.2844715 1.6355335 -0.6856272 -0.03436016 1.2667669 -1.9341786 -0.5915029 1.993041 -0.9045994 -0.75793636 2.2029612 2.448861 0.23089287 -1.9411857 -0.43392372 0.4794648 -1.3162913 0.4749916 1.250518 -1.500028 -3.1394057 4.0817986 1.473819 0.7441767 -1.2545062 -2.0109599 0.75975215 0.75041276 0.28866774 -1.2161298 2.0408483 -0.89521927 3.1692052 -1.6614608 -0.16674806 -0.61636406 -0.3205951 -0.19651605 -2.3227937 0.13229287 1.4404106 0.5798171 -0.48544252 -1.6681172 1.324297 -1.2372493 -3.701717 -1.3410051 3.9350085 0.8265719 -0.70842737 0.03551764 0.13414216 1.0146418 -1.8002522 -0.19114363 0.85437775 -0.60333574 4.1696367 -2.0443795 -1.1903998 0.83177155 2.8714807 1.4914656 1.3671167 -0.06688465 -2.648437 -1.7263385 1.97159 -3.8930457 2.8691988 2.5512757 -2.5583315 1.7318099 -0.2072476 1.7525082 -3.2418995 1.5206697 5.038409 1.7883375 2.7576704 -0.24982353 2.6185231 3.4728093 -0.16455752 -0.14153878 -0.28476393 1.2996302 2.4503503 -0.85051394 -1.4689708 2.41498 -2.800326 -0.84238774 1.6935081 0.30460295 -3.5905387 0.45424193 0.091648996 0.4090721 4.7912517 0.5080485 2.402459 -1.9117389 -3.599797 0.06017497 -2.085218 -0.49991953 0.2772709 -0.946022 5.5415215 1.8013685 -2.6682699 -2.2867522 1.0971341 2.199224 2.5518665 -0.6109581 -1.3303103 -0.55369246 2.0237591 2.3493848 -0.48155555 1.9327595 -1.8681962 0.041775554 -3.6292167 -0.009048447 0.38828886 -0.46351948 1.547608 -1.2153059 0.83506554 -0.48883078 1.6832196 0.8587676 1.024013 0.8429712 -0.30572504 1.7487619 1.5693154 0.3004685 0.29276738 0.44029117 -0.3826142 -0.78948724 1.0706669 3.2963772 1.0864581 0.8082913 0.32839087 -0.9522182 0.59746766 1.4086112 1.7400701 -0.16199702 -0.55553436 -1.0723746 -0.3158626 1.9014671 0.18863669 -0.544444 -0.40515184 -1.2126024 0.6085365 -2.1469862 -1.8084054 1.7181078 -0.5407484 -2.3031945 -0.76341337 0.5136934 0.2681159 -1.6719372 0.9341509 0.1493963 1.5904382 1.4038893 -1.006619 0.1838527 1.1621261 0.45016864 -1.4542699 -1.3697711 -1.8448396 -2.1107104 -2.1870291 1.038685 2.1154227 -0.280759 0.7157113 0.18202677 -1.4547179 -1.5015688 2.2623718 1.3142924 -1.2894707 2.0525022 -0.24435784 1.2080975 1.4191891 -2.6822662 -1.1798851 0.6123675 -2.1331136 -1.6510811 -0.38399363 0.7793781 -1.3260096 -1.1192973 0.7290832 0.38962662 1.6082385 1.2832279 0.7067903 -0.5069709 0.0028438717 0.5521292 3.6071026 1.132883 0.33513194 -0.43376255 -0.015880696 0.79615104 -2.0010939 -1.3809549 0.06975472 2.039873 1.8306727 -3.0580463 -2.1565266 -1.3795067 2.6458752 0.82079464 -0.074096106 -2.0742238 4.564953 -0.4583692 0.18020278 -4.7099714 0.76961863 -1.7484081 0.42158508 1.9653273	Erythrono-1,4-lactone is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3R,4R-diastereomer). It is a butan-4-olide and a diol.
2115	-1.1184745 6.091823 -1.0694867 -0.7766185 1.687217 -6.99082 -3.5845716 3.4464164 -2.2442377 2.4797533 4.6914787 -3.6357965 0.16598219 5.453521 3.0026305 -1.493067 1.8976412 0.86050457 -8.030546 5.0180626 -4.3970737 -1.6580012 -1.4627987 -3.5476832 -0.9426873 -0.5533669 -1.7128049 4.7635546 -1.5422627 -2.4581637 -1.725269 -0.2551751 2.877585 1.4149461 0.69032794 2.996883 2.5047486 2.468506 -0.13319695 -0.5175678 -2.820137 3.192567 0.33781204 -3.3508544 -3.0472534 -1.3983289 6.1759963 -2.8528688 -1.0878528 0.5965331 5.784821 -0.28590757 2.4381096 2.1179967 -0.18272966 -1.9051689 -2.692754 -3.5960374 -5.099514 -1.0665895 -0.50663644 -0.06627423 0.8086807 3.0077908 -1.151348 2.2262077 -2.0138013 -0.38141096 -0.16505572 1.9666417 -0.56026924 2.8867824 -2.7451293 2.4534729 -0.31011105 -0.17241529 -3.7291477 4.679074 2.8620977 4.4988413 2.0731888 -2.6506767 0.33911848 -1.2223091 -3.02912 -1.096236 2.988675 -1.8670709 5.1941757 -1.1540825 -1.138037 -5.2912574 0.5601211 0.4050795 0.25008297 0.919263 1.8392247 -0.9358693 -3.058488 -0.09368826 -1.0753711 -0.24345785 -4.0837483 -2.152256 1.0992277 -0.2610109 1.2981994 -3.774154 2.9601889 1.5145376 -2.8773062 -3.8486884 -2.9294515 -1.0104855 5.6263914 -2.5843358 2.2327468 0.014530815 0.8330858 3.308358 1.7660153 -0.03438532 -7.234398 -0.13703421 5.7742453 -4.9230824 3.455526 5.179998 -0.109855905 1.717545 3.8229032 1.7075107 -5.5499687 1.6828839 5.9597063 2.2317567 0.20634928 -4.6624303 0.82045174 3.9913058 -1.1223106 0.45075822 -0.46320555 3.723956 8.419039 -4.518656 -0.70126796 2.603245 -5.0070148 2.452345 8.687005 -3.424082 -10.012351 0.93036133 -1.6021814 2.163112 3.551292 1.0435712 2.1640446 -5.811303 -0.9308851 -0.34080493 -5.0345864 -1.57346 3.7146811 -2.490143 8.299114 2.2058969 -3.1895158 -3.1415057 0.8687621 0.1461754 5.1900806 -1.2737385 2.649505 -2.9946458 5.0005355 -0.44661063 -3.2431428 -0.05271247 4.767063 -0.5610309 -3.9148104 -1.044075 3.7998097 0.8884728 -3.5558298 0.54810625 -1.9060676 -0.7161483 5.4229603 -0.73548436 0.6763974 -2.8577604 -4.1631327 -0.11977197 3.4954185 -0.34452587 -3.076274 -1.3339872 -0.686766 -7.168717 3.5903282 2.4904716 2.096146 2.0674293 0.20300844 -0.5448513 5.8402085 4.3170943 -0.55603534 4.7446423 -0.07843515 1.2633547 3.1234667 1.2180464 -2.6492753 3.5513527 1.6906239 -2.04915 0.086151935 -6.4480915 -3.674861 -1.595044 -4.4576993 -1.3527814 3.6543775 -0.5211388 0.51870406 -2.4318035 1.5756356 7.1222525 0.8359165 -0.21552938 -3.230068 -0.91387844 -0.8907459 -0.51380306 0.36642465 -1.1700355 0.263206 -2.7921495 -1.6754725 -0.42110896 0.93248874 -1.9387977 0.63533074 -0.8784127 -2.542068 1.6075221 0.92523795 3.6318676 3.177311 -1.2646816 -2.914802 0.78662616 1.3618032 -4.49398 0.30003616 -3.1984348 -1.5904858 -1.7131337 -3.7135072 2.3836968 -2.6536639 -1.7641821 -1.432107 -0.24058482 0.028935457 2.2978277 2.0552583 -0.39120603 2.2237802 2.7559636 8.306078 -1.091648 1.6408374 0.99738353 0.25209266 -0.5080344 -2.5645137 -7.1913676 -5.0719876 4.368884 2.127747 -3.3972182 4.859883 -1.4852064 2.8953688 -1.1062206 1.2337868 -0.15999502 4.0639915 -2.3438823 1.7274153 -1.882596 -0.7300506 1.2104467 1.8782388 3.5021098	1-naphthyl dihydrogen phosphate is an aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 1-naphthol. It is a substrate for phosphatase.
132282066	1.1386907 2.706146 1.1322066 -4.041945 -1.3356553 -7.761806 -0.80140686 2.5239918 1.623157 2.581112 1.7784013 -4.6003904 -3.3060572 2.814555 -0.3741298 -1.0991118 1.5113435 -1.6791959 -11.808297 3.9378338 -6.4346614 -8.107548 -4.236442 -6.193645 -4.3885756 3.6448684 1.0554186 7.6274986 -0.90371585 -4.4874535 0.7607908 -3.7606602 0.19995059 5.843858 9.592009 1.965527 -3.2644308 7.9094157 -2.3292973 3.3170185 -5.355549 -1.9440181 0.43862388 -1.0784737 -4.6447334 -0.7655034 -0.2936786 1.7245402 0.15250604 8.067504 5.4442043 -1.5804034 5.6127605 1.8372623 6.3022118 -1.3185654 0.97635204 2.3364785 -1.5382429 -0.9813788 0.16379035 -5.529697 1.007351 7.666656 -0.8946252 -0.5813035 2.3077571 1.8394517 2.2061288 -4.773754 0.043406993 3.149508 -7.2486687 2.8761444 -1.6858809 -2.46458 -6.460062 5.8030357 0.6777277 3.3068643 -7.2221975 -3.564785 -1.5591277 3.4111016 3.0926955 -3.042258 2.773493 2.1252842 6.734887 -3.0222847 -1.1345013 2.1160626 1.2630361 0.63128346 -1.9173367 0.045892 2.0265183 0.32348186 1.7619017 -0.12764019 5.0076923 -0.2995015 -5.2301283 -1.9998937 0.04742399 3.4382682 -2.037278 -1.3657877 0.057228807 5.26623 -5.1192217 1.2805884 -1.8659446 -0.19773455 5.3777103 -3.795763 -0.22833598 2.6490066 5.2239757 4.8820415 6.873122 1.4548966 -5.610058 -1.4855423 1.9104656 -11.883938 8.475744 6.50365 -5.150706 3.1012585 4.5400457 -1.748502 -7.710361 6.2669225 8.612893 0.8316484 3.2413986 0.9587164 10.262343 4.585404 -4.7509885 0.07857059 -0.4100281 4.065797 9.577303 -7.2852693 -4.327169 9.161794 -6.671851 1.3758578 3.211243 1.7342197 -7.279766 1.687446 -1.5102857 2.1198685 8.491025 6.505568 10.068432 -2.980858 -10.873134 1.2303739 -4.731475 -3.8593342 1.7031013 -2.1203232 10.141374 7.1445236 -5.7128325 2.1249735 3.2880766 6.9016576 0.95229065 0.6772287 -1.6157732 -1.7732024 8.631728 6.3012524 -4.8128157 -5.7116566 -0.2178239 0.8505646 -5.2925453 1.7667397 3.5232358 0.44176137 -1.3407716 -1.5782582 2.2450233 4.274292 4.6733093 7.8093104 -0.010974705 -0.30660018 -0.8645568 2.3728106 1.3726956 3.3754082 2.8148956 1.4894606 -2.648979 0.748681 4.0299335 6.9997663 2.2640464 -2.2701912 0.13421579 -0.10824001 0.23117185 2.8846955 0.039339602 -2.1147077 -3.1169562 -4.279632 -1.0484388 2.1513507 -2.4605541 -1.7030336 2.9867284 -1.963264 -1.5386531 0.9253815 -2.7189848 4.7411485 -8.154687 -2.2762012 -4.7647896 1.6611665 -2.0716565 3.0671806 1.1824449 1.3970361 -1.8847537 -1.335412 0.47790712 0.415245 8.437624 -0.31917706 -4.530722 -2.115056 -1.572831 -0.54695225 -0.19425875 -0.70556784 4.5886145 1.2715707 0.7010124 -1.193294 -2.8663301 -0.867917 5.1077623 0.90721595 -2.7338684 2.7960227 2.1641612 1.8556368 3.9082878 -6.4841194 -3.143165 0.5686008 -1.9615221 -3.0493608 -0.0034327805 -0.8948803 2.4248672 0.3319462 2.3449855 -1.9971176 5.7893577 -1.5174054 -2.0778642 -1.2985367 2.6368022 1.0501939 6.210245 6.3683143 0.039693095 -3.728391 1.3824022 -0.52288043 -2.823137 -1.9340686 0.098814234 -0.39154273 4.9636073 -2.5432055 -2.6976635 -2.6368747 6.2202644 1.8867736 4.942899 -1.4905297 8.8729105 -2.951237 0.07015926 -9.920464 0.2127674 -1.0974126 3.6464233 3.5385451	Ascr#10(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of ascr#10. The conjugate base of ascr#10 and the major species at pH 7.3. It is a conjugate base of an ascr#10.
138117	2.0387936 -1.0173368 1.2698214 -1.4551516 -1.5486107 0.93754244 -0.47350115 1.8855913 -2.2285938 3.0951886 3.1700804 -2.2564929 1.7632886 1.2021157 -0.4303078 -1.7614012 3.7512054 0.6982368 -3.6089635 -0.6644831 -2.4477248 -1.6215819 1.054978 -4.497428 -2.244933 0.24237967 0.7275146 4.719417 -2.6304283 -2.2305918 0.55408305 -0.65625155 -0.21570212 4.012162 2.682471 2.0485246 0.98859096 3.1819499 -0.99632156 2.1695166 -0.3337383 -1.9964112 0.057241224 -2.4298365 -2.2893815 0.043394074 1.2086346 -0.1318624 0.8668555 2.4074345 2.2010396 0.7533792 2.3046672 1.4156506 1.1485152 0.7279664 1.2613411 -1.670206 -0.3477678 -1.9074861 1.0304381 -4.418571 1.7753898 5.8072567 2.5569282 -0.7424476 0.74680394 -1.0195379 1.5912629 0.38185707 -1.2579188 -0.70923126 -3.5937111 2.7265308 0.388794 0.6830582 -0.6048722 1.6154735 1.2345146 -0.4970689 -1.4184661 1.5663368 0.7573901 3.5919921 0.5368663 -0.8034866 2.0628738 0.474798 4.607869 -1.4656979 0.60923725 1.4423331 1.9484212 0.2258392 0.72559226 1.8884655 1.6676172 1.7789185 3.4014847 2.4428566 1.2904805 1.4886423 0.3215474 1.0116253 -3.3406603 1.8992935 -0.16694103 1.834554 1.0064998 4.705536 -2.7317383 -0.15068516 -4.167449 -2.8430061 -1.6467303 0.55214566 -0.4289834 1.4836589 1.8420691 2.809271 2.609799 0.8002693 0.024540305 -0.31453946 0.054343387 -4.270618 2.6916053 3.0320263 1.1627644 4.604857 3.8489978 -2.7467806 -2.792403 1.768736 1.0439862 -0.021988876 0.77873033 2.922308 4.231293 0.59259504 -4.163449 -0.24883202 -0.11831063 1.6002805 3.552549 -6.518222 -2.204145 3.000407 -3.2221675 1.7388611 -0.8630927 -1.5674858 -3.9463673 2.9207737 -1.2428426 0.2396413 -0.1303136 3.523831 4.6371913 -0.44236946 -2.2206116 1.1779795 -2.7569878 -3.2065442 0.4817515 1.4171226 2.5163512 4.539341 -2.4969757 0.8355174 2.8114297 5.2389283 -1.0523194 1.0812222 -0.58375025 -1.2814994 4.886799 3.4451184 -3.532328 -2.6924186 1.9887484 -0.35636815 -0.90069586 0.92030174 2.1682346 0.2782145 -1.2613733 0.9945043 0.7595345 1.8932832 -0.099585615 3.3890693 -0.5827198 -0.66928005 2.8298767 1.0585955 -0.21697867 -0.35684174 1.3642559 1.6055831 -0.94282544 -0.5473186 0.8785399 1.0109506 -1.8122604 -0.76595014 -0.69047195 -0.91840905 0.5021133 0.08423695 -0.50620115 0.43668523 1.4808978 -1.5936893 0.7464131 1.3768034 -1.9677638 0.22706127 2.358407 0.3004073 -0.28139573 0.8554827 -1.8593624 1.0792959 -6.0163035 0.0033384115 -1.5186405 0.19579536 -0.24212462 1.0483803 1.0328373 1.4339567 -0.49624723 -2.146511 0.5994581 0.8739066 2.7770095 -0.199591 -0.68285173 -1.2224599 0.15397327 0.88286066 2.5821598 -1.0156286 0.8305415 1.7860782 1.6134377 -0.7518215 -2.1808772 1.3378454 1.2354538 2.3581648 1.5953803 0.81131977 -0.5517494 -1.4625095 1.1140287 -1.6742864 -1.4182103 -1.010788 0.6454541 0.67953175 -2.3337002 -3.07311 1.6980919 0.31420904 1.3271155 -1.7857834 3.0554774 -0.17957196 -0.23640056 -2.7105496 1.0484264 1.0325943 1.2467891 0.14741683 -2.5284896 0.8477018 2.0988374 -1.1089122 -3.594321 -0.04040567 -3.6936707 0.02225864 2.8480818 1.3048041 -0.29205763 -1.6529526 2.4772954 2.9832985 3.9131923 2.0047944 4.0228543 -1.8092716 0.28069973 -4.440659 0.7262879 3.2176125 0.7598689 1.3933728	3,3-dimethyloctane is an alkane that is octane in which the two methylene hydrogens at position 3 have been replaced by methyl groups. It has a role as a bacterial metabolite and a plant metabolite. It is an alkane and a volatile organic compound.
132274117	11.442199 10.343827 -2.0902236 -1.4328562 -7.911397 -5.400016 -8.1435175 0.30074418 -1.3873518 12.417599 7.865823 -6.083045 -0.7508268 18.143497 2.4310465 -0.1371579 17.27573 -1.7944946 -11.899107 7.091258 -9.285185 -7.4741077 -9.38112 -5.5283284 -12.443114 1.5549965 3.53299 20.510807 -0.7775662 -3.548754 1.9840543 2.9188132 -0.58722675 9.438445 16.568932 -1.1630387 2.636066 1.7711987 -5.940333 -0.44172326 -6.2901077 -0.221076 13.363156 -1.0861254 -2.5621445 -4.3490777 5.556611 -3.302936 -1.8965402 5.4702606 8.91601 -2.9768167 6.8778224 -0.20759322 3.1395628 9.356544 -0.19832776 5.9756927 -0.29834747 -0.8932881 7.7925935 -9.065921 -4.457083 13.067203 -0.9552571 -2.108888 3.5316741 4.9123635 3.2356126 -6.6294293 -1.5645384 4.1223516 -6.350053 -0.7637561 5.387866 -5.0431547 -5.904586 15.569233 7.1979427 4.0922995 -4.840969 -1.7629899 1.2267516 10.617603 3.8790085 -7.959311 4.6014924 -6.340394 17.400288 -8.684219 3.985627 -3.5165567 -2.919396 2.5572498 -4.5673757 5.1889443 -0.46505705 2.5342188 -3.4348307 -0.2558179 3.965217 -9.909247 -9.936534 1.7983087 8.024392 6.155666 -9.592869 -1.2129841 -2.4435332 7.9549937 -9.620599 2.7969177 3.3514447 -3.9956083 6.10444 -8.201756 -4.973885 -1.7756127 10.470169 10.250798 3.013275 3.2042 -3.5823045 -3.6486144 6.444775 -13.346935 11.734187 4.650715 -6.0083575 11.039883 3.5449574 -0.19897835 -13.904288 2.5955262 13.327761 1.8600168 6.6726766 5.4004374 8.794537 9.817967 -7.7730308 -1.4004425 3.6547256 8.847529 5.0725703 -5.9788756 -9.191647 10.021452 -7.4950013 -0.4994238 -3.250025 -4.3050256 -11.276518 6.810691 4.4527254 -4.9232116 3.7389898 6.82202 7.4716086 -5.9507008 -6.5122147 4.3693705 -7.7336693 -6.0293865 -11.424723 -0.4895495 12.564873 4.6530747 -2.7104647 -4.3286047 -2.5345247 6.882454 1.844252 0.51519984 -2.3483827 -2.5414476 0.35355222 9.878422 -0.89584327 7.6950283 -0.38786477 4.269105 -7.6578436 -0.8522059 4.316923 -2.7814536 -2.476292 -2.436999 3.1523066 2.910576 7.74932 7.565171 6.7504807 -5.674426 2.5961194 6.88858 6.5885377 -3.789257 4.3545804 7.600001 7.021615 -0.76177573 6.3506875 7.834459 3.0289986 4.8944297 1.2864354 -5.8992057 3.3205006 4.032832 4.5613 -0.16189592 -5.0131664 -4.5571218 1.6583235 4.3842273 3.0704522 -6.1272163 -0.016440742 1.3186884 5.9504213 -7.348914 -2.5593793 1.4023236 -2.807012 -9.39759 -5.7915673 -1.8208687 0.40676323 5.769355 0.73087037 -0.81866515 10.475941 0.9070891 2.659326 1.6583776 5.0264606 1.319885 -0.88188565 -12.328788 -7.3714547 -6.0168233 -6.1808558 0.0058148205 -3.9088178 4.208891 0.6032971 3.120523 -3.781411 -4.806008 5.0703173 6.7659097 0.31519175 5.347348 1.1424992 7.847862 6.983846 -7.2292504 -2.7803528 1.4167708 -8.106531 3.9801228 -6.4861774 -1.7278286 -10.369637 -3.764316 4.587207 -2.3696604 7.2902894 3.3782983 -3.2010124 -3.263156 -3.919939 8.105399 6.5450473 -1.2241857 -2.2500558 0.802855 -1.78309 -7.792101 -15.0922 -2.2498891 -3.7686608 0.91681254 1.5326178 -9.446898 -15.220305 -5.3875074 12.68189 7.2480664 1.2063974 -1.3108749 16.585058 0.9465243 -2.48216 -14.806103 3.0725236 -1.7019948 0.20955762 6.064319	(1S,3R)-dihydroxy-(20S)-[(5'R)-(2"-hydroxy-2"-propyl)-(2'S)-tetrahydrofuryl]-22,23,24,25,26,27-hexanor-1alpha-hydroxyvitamin D3 is a hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has a role as a vitamin D receptor agonist. It is a hydroxycalciol, a member of oxolanes and a member of D3 vitamins.
656592	4.7438188 10.442354 0.32238746 -6.9983993 0.82815117 -7.482516 -11.120455 2.938322 -6.1509886 5.9534297 8.032731 -6.77949 0.49420205 7.514251 1.2975837 -0.24286178 3.9512644 1.2514386 -10.268302 7.7496905 -7.4090753 -1.9609401 -4.280443 -9.640126 -4.2727137 -0.49871033 -1.0640628 14.131779 -4.12188 -6.2447987 0.38044512 -2.3151119 -1.5336955 4.343444 5.7709684 1.7169328 0.31269065 8.506169 -2.1710804 -0.20026572 -7.4608526 3.2405415 6.6493964 -1.6910115 -4.6446366 -6.413287 7.281501 -3.0634527 -1.2865397 5.724512 9.807803 -1.8815317 5.242041 -0.83727884 0.8349652 -3.0123007 -1.5980697 -1.7474444 -6.173877 0.16252556 -0.47946224 -4.677825 -1.5015907 11.970512 0.48787588 4.035131 -1.8125414 -3.5946398 2.103775 1.879911 -4.413247 4.9826784 -3.8906584 3.5993323 -1.8424094 -2.107111 -7.512137 11.816877 4.2950206 7.128562 -2.1148183 -2.5131614 2.2389374 4.029598 -1.5710137 -6.1130805 6.2249136 -1.918597 18.045101 -4.425832 0.17083065 -5.8736725 -1.9400957 2.8654556 -1.472034 2.3914502 0.18994668 -1.7841277 -4.201429 -0.3951962 0.31470317 -3.665015 -8.663653 -3.049934 1.7394 4.3235984 -3.09037 -8.902591 -2.2869568 9.583746 -5.5590706 -3.5577114 -3.2257714 -1.4464148 7.979117 -5.0458345 1.7092146 4.1154995 4.0316167 5.469438 3.4771671 0.5882797 -8.199089 -2.6211987 10.375074 -14.550107 11.582607 9.338746 0.58873457 4.4455833 9.27694 -0.50483596 -11.034861 7.707168 7.793798 4.021719 0.6481185 -2.0517528 4.195763 3.9085429 -5.9702106 2.2753808 0.5736973 3.2409816 13.114337 -9.752856 -2.5308385 8.430085 -8.09369 5.013968 8.057973 -3.9532402 -11.240782 0.45871854 -0.529138 0.92784923 6.085819 5.5377326 8.293274 -6.8250265 -9.315974 -1.6190113 -8.909764 -5.2248497 0.25925118 -4.0978527 16.468256 7.2117095 -7.4186616 -0.55905044 2.1354315 1.7328233 5.870347 2.3060362 1.1495858 -3.6164384 7.6941304 5.8016233 -9.848469 -2.8571358 5.616508 4.1457496 -7.0154862 -0.8406705 5.699636 1.1488056 -5.34326 1.525193 -0.23252246 3.5418537 10.080518 4.6418185 0.019235894 -3.889462 -3.8055036 -2.0416195 4.508515 3.5078022 0.5539482 4.0259733 0.8209194 -8.710705 5.2625494 7.4835587 5.6412883 1.6019394 0.6107033 -0.39208585 4.9011755 8.943485 -2.2423012 1.3874356 -0.030356675 -1.4618874 2.416307 5.507403 -4.574383 -0.15457085 1.5678954 -3.5088656 4.108586 -7.9897275 -7.9421873 -1.8318465 -12.168002 -2.7709622 2.1983547 -0.96608347 -0.7853772 1.8696737 4.8435483 8.048638 3.1467988 -3.5753837 -0.55153465 4.482838 3.3220804 2.2898262 -2.6929893 -1.4224447 -0.98017704 -6.3648634 -0.8939629 -0.54071283 -1.5351332 -2.815032 3.1439497 0.6626515 -6.826584 0.78334045 2.0688868 7.629403 4.459626 -3.3035197 -2.7351396 2.4224331 5.7032437 -9.308133 -1.0993701 -4.339464 -2.8236063 -1.2435646 -5.0643444 -1.4808214 -4.185932 -3.4945867 -4.709035 -1.8400942 4.970622 3.4635794 -0.24890347 -4.1432223 1.6516099 7.0032225 15.121052 -3.728456 0.13055402 -2.6834824 0.17924768 -3.9550698 -9.416089 -11.034381 -7.3013077 5.5344563 5.250006 -4.40772 3.3928196 -5.2129765 6.6334167 0.37016505 3.99221 1.1420612 13.373364 -3.4761388 3.892486 -12.377566 0.1741851 -0.42567855 1.087976 7.933254	Butropium bromide is an organic bromide salt of butropium. It is a drug which suppresses spasm of smooth muscles of internal organs, inhibits gastric acid secretion and relieves abdominal pain. It is used in the treatment of spasmodic pains associated with gastritis, gastric ulcers and cholelithiasis. It has a role as an antispasmodic drug and a muscarinic antagonist. It is an organic bromide salt and a quaternary ammonium salt. It contains a butropium.
122391274	2.895944 3.8480415 -1.4708551 -1.9127966 -1.1666635 -8.137796 -5.895228 0.4030952 2.0764318 5.187272 8.726778 -7.261826 -1.9608903 12.057846 5.536673 -0.43320355 7.331269 -1.273588 -10.548903 7.7722883 -7.513782 -6.182748 -4.7223845 -4.3883705 -4.597879 1.5925393 0.09799301 13.218705 -2.8515992 -2.421765 0.36902905 0.6826826 1.2056547 6.4339023 6.390073 0.47273967 -1.0052862 5.211175 -2.758112 -2.3078723 -5.449526 1.6998954 7.160141 -1.0700066 1.0557005 -3.744556 6.9702826 -4.8913145 -2.1284487 7.257912 5.368355 -2.3648543 5.6505823 1.4087108 0.47413063 6.692333 -4.3379574 4.04193 -3.0957365 -0.42142496 2.0163777 -4.200203 -4.359589 5.2956314 -3.3063188 -2.4089053 1.7164261 3.4406445 1.9810766 -1.1434801 -0.92975223 1.0913165 -1.1090126 -0.52509004 1.2073333 -7.1058545 -6.9579983 11.357172 8.051146 6.842659 -0.4111773 -3.9596717 -2.0386484 4.4204016 2.0384555 -6.083684 0.76299614 -2.7306564 12.313841 -3.8709767 2.8525617 -4.3276534 -5.018102 2.168017 -0.93814003 3.317942 2.5886304 -0.56517035 -4.673323 0.36794677 -0.24186213 -8.254769 -10.112701 1.1196244 6.6300797 2.936511 -6.154296 -8.474649 -2.2218065 4.7990837 -9.479521 1.1777364 5.4523215 -0.91918397 8.606478 -5.318211 0.7799615 -0.38073778 3.5429754 9.426562 5.3928037 1.721065 -5.684811 -5.0327764 9.150353 -9.720902 9.469089 3.560297 -4.6498523 5.932812 2.329025 0.6173662 -8.701038 1.7820672 8.800678 4.9869056 6.2510643 -0.49027264 5.6136165 7.570659 -7.666197 0.05052221 0.27958283 3.192717 5.1296577 -3.4588006 -5.1109476 4.252414 -4.2944236 1.5868415 2.0132308 -3.0402727 -5.9236407 0.12590146 2.4334774 1.0560853 6.454425 1.1472316 3.507275 -4.2194467 -5.9834394 1.1691744 -6.8244953 -1.1193078 -4.207954 -4.2463956 8.958293 1.6174223 -3.8006706 -3.5313299 0.13797627 2.4075468 4.589997 -1.0418031 -1.6349567 -1.5466747 1.4855632 7.4824286 -2.408347 3.50228 0.05677996 6.108624 -8.134741 -1.2992505 5.1765656 -0.76612175 -1.5138053 0.32205647 1.5563062 3.5321581 7.121892 4.347294 4.802715 -2.0049486 -2.3650188 -0.14962581 5.8147674 -1.0435923 0.47907394 1.3421464 3.5419948 -4.610104 6.7434125 6.1466265 4.201512 4.66113 -0.31236404 0.042918667 2.1177237 6.999431 -2.7985198 1.4140613 -4.2950583 -3.1607661 3.5487697 2.29116 0.18921918 -2.764642 -2.620018 -0.8764061 4.066435 -7.453027 -5.7359796 0.17726246 0.016562268 -7.3180747 0.9860147 -0.3181124 0.9913385 1.4815154 0.5260233 4.377683 5.0831475 0.14427195 -0.68798125 2.416835 2.3832116 2.1824222 -2.0554626 -5.032561 -3.2208912 -5.8949313 -4.657114 1.3733871 -3.5138881 -0.54471004 3.829125 2.332905 -2.4114442 -3.2438579 0.75997317 4.975766 1.753223 3.0960836 -3.4543433 4.4252143 4.100854 -6.6223297 1.456162 -1.0798007 -3.97807 -1.0156336 -2.7523186 1.2732669 -7.792456 -5.053611 -0.6333101 0.19127478 3.4519343 3.8599837 0.024651736 -3.3925679 -2.5077858 10.941079 11.265521 -3.1323528 1.1723244 -0.8087904 0.24797876 -5.968414 -10.404436 -7.304609 -3.2266102 4.0000024 5.1444135 -9.3059845 -4.046442 -2.7996306 10.732116 3.7523828 2.752519 -2.2862797 11.516828 -0.77277136 -0.2392173 -8.075667 1.0477655 -3.8897977 3.722437 5.812508	2-hydroxy-17beta-estradiol 3-sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-sulfate, obtained by deprotonation of the sulfo group. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate base of a 2-hydroxy-17beta-estradiol 3-sulfate.
9913767	-2.9880545 7.790125 -3.6620178 -6.907727 2.1654682 -7.853324 -9.590242 6.182101 -7.597648 5.1882124 8.49569 -8.792273 0.99151814 7.674709 5.1514263 -7.0003695 0.02514045 0.58009267 -14.629032 6.721961 -10.609351 -2.4533336 -1.7479757 -10.553234 -2.7042086 0.514802 -1.3270981 10.64408 -6.053215 -8.478752 -2.0992572 -0.7554015 0.57709706 8.733563 2.983569 8.6746645 1.155072 8.40209 -0.96705794 0.4481033 -3.654907 1.442534 1.8080068 -3.2789166 -8.7265215 -3.0033772 11.456426 -5.7083964 -2.0819602 6.5724893 10.103791 1.100397 6.2996135 5.2182693 -2.0639486 -1.8815807 -1.8799235 -5.9171968 -7.6567264 -3.4943097 -1.0323417 -2.6753275 2.010858 5.9414105 -3.2369452 4.2969127 -0.83485806 0.38397527 -1.3035569 4.5452433 -0.9625293 3.9876714 -6.7325172 1.0115993 -5.0123544 -0.00053854473 -6.5737047 10.410774 7.8655224 12.185423 0.9100684 -3.483203 1.868438 3.6418223 -3.1822019 -1.9774445 2.3707244 -0.62959146 15.393124 -3.5860445 -4.740434 -8.255913 -0.8731767 2.1090586 0.25956273 3.461211 1.8596145 -1.382894 -5.392121 4.7713623 -4.8100643 -3.3064208 -6.497838 -2.3866155 1.720789 0.42484516 0.051680528 -6.4259706 0.42129654 7.0243106 -9.425409 -4.653131 -9.701235 -5.7463555 7.459879 -3.9340606 4.8274565 5.8955846 -0.21947247 13.029462 5.8548436 -1.5080789 -9.732462 -2.401456 12.371746 -12.657279 13.781674 8.092229 2.2344809 4.061997 14.201733 -2.9842906 -11.073785 7.303338 9.138753 2.7828016 -2.1745396 -6.7128305 6.6534386 6.8208423 -6.516015 0.95614606 -2.7879295 5.199986 14.50707 -12.788545 -4.790504 5.966052 -10.330359 1.3442397 13.585286 -8.325959 -13.033269 3.2318585 -4.011344 -1.4844916 4.512789 1.9962753 6.3546567 -11.502421 -3.4474828 -1.4207858 -10.620341 -3.5162747 6.9034142 -5.237135 14.237695 7.001735 -4.787402 -0.8788086 1.4561791 -1.1447351 9.004661 -0.32797414 3.1169605 -7.4860325 9.5901785 3.1614542 -11.273677 -6.6249123 9.856997 2.7353516 -5.873212 0.060257412 6.883947 4.240026 -8.386969 8.363216 -2.5419433 2.5798454 12.813899 2.405035 -0.9606253 -4.113517 -4.284774 -6.79349 3.0868475 2.0728729 -0.11323686 -1.0136838 -0.30799234 -12.928708 3.6788273 6.412702 0.7683064 3.486569 1.7215903 -0.36718854 8.534664 6.511579 -3.0023255 8.789016 4.598415 3.5941815 7.264438 4.6894093 -5.7004795 5.4312615 -1.2238969 -2.3100672 0.61141276 -11.322052 -10.210979 -3.1348171 -13.968959 0.5007516 8.86028 -2.7938755 1.2809639 -1.7538342 0.5199662 13.716845 -0.14732136 -5.011078 -0.45089918 2.7737136 -0.18911022 0.14264116 1.1667159 -0.043408185 0.23913893 -5.6439166 -4.014854 -0.61344135 -1.4886962 -2.1986282 9.239927 -1.9009626 -7.418127 3.2433047 3.6938019 5.31197 9.182417 -2.0210679 -7.4742956 -0.8988093 6.4156275 -6.90238 0.7919282 -8.393626 -0.16394547 -4.12468 -7.9996333 5.9176826 -3.608022 -2.072329 -3.1851256 1.3992205 2.386019 5.753477 1.6055626 -3.2945776 3.9725924 11.552122 17.44917 -4.7407327 2.8741617 2.6579814 2.9351993 -3.5969374 -9.981215 -9.601912 -5.9112988 9.67795 9.302514 -2.8550363 8.070617 -1.0917697 7.3063283 -0.27229488 7.269185 1.4503866 9.144646 -5.6092587 3.1224556 -8.668636 1.5478534 5.0117803 1.9573311 5.8903317	Selexipag is a member of the class of pyrazines that is N-(methanesulfonyl)-2-{4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetamide carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. An orphan drug used for the treatment of pulmonary arterial hypertension. It is a prodrug for ACT-333679 (the free carboxylic acid). It has a role as an orphan drug, a prostacyclin receptor agonist, a platelet aggregation inhibitor, a vasodilator agent and a prodrug. It is a monocarboxylic acid amide, an ether, a member of pyrazines, an aromatic amine, a tertiary amino compound and a N-sulfonylcarboxamide. It derives from an ACT-333679.
56927796	-0.5456685 5.0475354 2.8547354 -3.4460483 0.66183954 -11.091295 -0.74641967 0.98884356 3.5721006 2.7699523 1.530451 -5.7493787 -3.8314776 2.7065547 1.2770268 -2.8772995 2.858346 -1.1048224 -14.719357 5.5165586 -3.79732 -7.666689 -4.070445 -7.7585588 -5.872746 3.3910427 0.7923486 6.2630754 -1.8251086 -4.6301994 1.1410351 -2.7058134 1.2774861 6.994358 10.502147 2.8559484 -4.672071 10.982128 0.48447612 3.225955 -6.065096 -1.7050796 -1.000833 -0.62498593 -5.307766 -1.0100083 -1.3443047 3.9932017 -0.3959326 12.609565 6.27126 -0.32092157 6.410207 2.148069 8.122129 -2.0033646 -0.8075446 2.2612703 -1.18747 -2.4394722 -0.14867763 -7.8120513 0.20773336 7.547026 -0.22471243 -0.56791973 1.1315542 1.2155609 1.3634276 -3.7078938 0.318545 2.616358 -5.3538904 4.900121 -0.87085354 -2.9888923 -8.300631 8.407526 -0.85754883 2.448056 -6.7519803 -5.0906186 -2.4564838 3.507869 3.706687 -0.8047663 4.6358266 2.417648 8.821281 -4.3138866 0.25632918 2.7181828 2.815857 1.2776341 0.29061475 -2.8196545 4.7898984 1.0881132 2.5165968 1.225845 6.1334586 1.0079632 -7.9681277 -1.5080495 -0.07992819 4.675587 0.9745266 -0.3132945 2.5005577 6.429868 -5.166711 4.4803195 -1.8891392 -1.4053382 7.2071705 -4.044596 -2.0885627 3.2851744 6.1550674 6.65504 9.449168 2.759079 -8.548403 -1.8971087 3.8313923 -15.619686 10.013529 6.9532404 -4.746288 6.6773286 4.9739265 -1.7545005 -6.538643 8.882351 12.288408 1.8017905 4.532809 0.9407502 12.715792 6.2513995 -7.425211 1.2404245 0.9072192 3.1539571 14.916071 -10.021897 -6.3896422 11.698062 -9.3714285 2.632761 6.367195 1.8580275 -6.8996334 3.0644178 -3.035476 5.533557 10.688093 8.9430065 15.384697 -3.0085588 -13.175942 1.2422327 -5.7094603 -3.9471788 6.344254 -1.0550156 15.883911 7.966141 -6.7986507 3.8888416 6.253546 8.737946 2.7321186 -0.98244727 -1.8265876 -0.32066235 11.752176 7.8650813 -6.793805 -6.475496 -3.370983 1.0651268 -6.600909 0.7196297 3.9288735 -0.054513782 -0.25609958 -2.566844 3.259504 3.475986 4.4453163 7.747264 0.2811115 2.0123057 -0.57893056 3.4815152 2.1671748 3.7877216 3.3832066 1.5604546 -3.540301 -0.29424405 4.4836946 8.09518 2.8704364 -4.20095 -1.1308273 1.556598 -0.2397626 5.040217 -1.3133495 -1.6535836 -1.7501415 -6.8780684 -1.8229806 3.2474608 -4.871137 0.307473 6.4088435 -3.902327 -1.77795 1.721995 -2.7098095 6.377734 -9.64699 -3.3207734 -5.539296 1.809932 -0.83745223 4.036184 1.1302423 2.4331598 -1.908992 -1.817058 -0.97394884 1.4328527 10.200696 0.25578606 -8.107806 -2.028301 -1.5684408 -2.1368475 0.6090195 -2.2486842 4.814564 1.8378856 1.7227726 -4.042632 -2.5492494 2.0888767 3.7565858 0.65143985 -3.0101147 2.2141342 4.3640237 3.017316 2.4341388 -10.1156 -5.8571157 -0.8113641 -2.9257123 -5.8836446 1.2188282 -1.7517648 4.0380545 -2.5314932 3.000647 -0.9679188 6.121847 -2.5078728 -2.9244308 -1.0299436 2.159452 2.043783 7.520826 11.474265 -2.1461728 -5.5186267 5.9127765 0.8423069 -2.9775403 -2.0193756 -1.8207672 -1.7348502 8.362641 -2.1714141 -0.93233514 -2.6973221 8.329451 3.3586607 5.6293387 -0.9049041 10.954434 -0.7899226 4.06016 -9.134739 1.6898627 -2.2259884 5.7767563 5.328472	Methyl 9-(alpha-D-galactosyloxy)nonanoate is a carboxylic ester obtained by formal condensation of 9-(alpha-D-galactosyloxy)nonanoic acid and methanol. It is an alpha-D-galactoside, a monosaccharide derivative and a methyl ester.
91825740	9.775131 21.020327 7.4133296 -12.000225 6.144136 -26.696804 -5.316127 18.652508 1.8550744 14.50113 19.910265 -18.80397 -0.8738426 4.632943 3.475406 -13.007397 3.3866022 1.572709 -34.432922 11.131224 -25.347721 -20.182026 -18.099733 -23.146452 -18.231514 11.545735 4.6914115 21.162136 -11.54088 -18.3285 -0.75464326 -5.604311 1.2189376 18.799652 21.79485 11.485522 0.37129793 25.41471 -2.1053433 11.062908 -15.158809 -5.552313 -3.6035717 -8.996233 -22.071688 1.266244 6.927079 1.4046574 -4.5848494 10.289224 26.402397 0.6930966 15.461922 13.32916 20.923016 -8.781512 5.0970507 -3.4512558 -8.696046 -12.799585 3.9882405 -17.527147 9.584035 19.838753 -0.019837871 -0.050858866 8.023548 1.7552881 6.706275 1.155959 -0.2351636 7.0059195 -21.978481 9.4715185 -3.3421564 1.258475 -18.813932 8.829413 6.488045 7.467271 -12.330208 -11.841263 -1.8906639 11.889304 3.9118605 -3.7909658 14.175545 10.581932 22.154993 -10.79667 -2.6887465 3.005228 7.9793353 3.3699083 -7.8714333 1.7945104 15.951514 -1.686713 7.3787766 7.548626 12.135021 10.771015 -12.782411 -1.805539 -7.621799 -1.5808736 0.42829627 -1.4675331 8.433085 26.440403 -20.324978 -2.9476037 -16.081676 -2.4939237 15.969545 -0.39610744 -2.7955723 2.17984 17.111206 17.52854 24.469984 -0.55503726 -28.724642 -1.1479893 12.883025 -29.924623 32.39412 21.692888 0.13247602 22.336468 19.748505 -3.7866924 -19.996748 20.446438 27.0184 0.62376356 10.560057 1.8460715 33.65883 13.646353 -4.7610693 -5.7549906 3.2714038 19.119982 32.02776 -30.425125 -7.047277 30.981798 -24.302156 3.4503684 15.438791 1.2591727 -25.6857 2.7189949 -7.1604085 5.851243 20.891567 25.082453 28.781189 -10.576626 -18.38849 4.1002693 -22.958473 -15.6995945 11.649519 -11.898419 29.453892 16.57662 -21.204107 2.7116635 8.0174885 16.816168 9.431503 -5.716266 -0.62787384 -8.345233 30.245129 14.066429 -6.4847026 -14.948595 3.1095078 0.61507064 -9.699879 -1.494287 15.177322 3.001442 -4.477967 -1.3930051 6.6930757 5.4113274 15.535001 20.155176 1.0476772 -4.1601667 -8.008851 4.110088 3.6369615 0.6414609 -0.55059004 -1.2175161 -13.640334 -11.09382 13.070976 20.009663 2.7109325 -0.47003528 4.2292433 -1.3568832 13.742933 14.158582 0.39709225 0.90984774 2.5161533 -0.7711617 -0.34552673 10.397458 -9.154551 6.0131645 17.670769 -1.6311795 -4.3636384 -4.97628 -12.065302 9.631524 -27.193272 -9.28098 -6.2558784 0.55798036 -4.047446 2.8659728 -1.3103554 14.637718 -10.009247 -9.115301 3.4923458 2.552972 23.734205 -5.104802 -3.0947847 -3.5673943 6.840708 -0.959494 0.9545913 -8.09878 14.04476 -0.041843213 4.836211 -6.989578 -5.8782716 2.4410799 17.346071 6.6944294 4.6329393 0.9523623 -2.4354491 6.5700355 7.594421 -22.249743 -7.4877796 -5.5212555 0.3445454 -11.1558275 -3.0201328 -5.631472 10.10986 -3.6375358 5.5646777 -0.16427532 14.247291 -8.801239 -2.7572837 3.4727986 14.904556 1.2344826 23.119543 9.602033 -2.232124 -15.72568 3.753748 0.5920097 -0.568265 -8.114498 -10.795882 -0.6420531 18.609873 -6.551045 0.008192565 -7.381411 11.082289 -1.778973 22.96334 2.4522727 18.183254 -7.730458 4.797806 -21.559221 -0.7049032 8.630347 8.709101 10.553109	2-methyl-3-oxopalmitoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-methyl-3-oxopalmitoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a 2-methyl-3-oxopalmitoyl-CoA.
86290079	1.1550821 7.3022666 4.5798497 -6.2183604 2.3727384 -13.417597 -2.6315064 4.0764337 0.07215363 4.249805 5.2378564 -10.717651 -3.9622967 1.0632899 0.17334087 -3.630558 -1.2703056 0.63602453 -18.081667 4.082564 -8.730214 -9.912798 -5.1637383 -13.224176 -6.133708 8.572038 1.3895674 8.18092 -3.6835563 -7.3042173 2.2616332 -5.524844 -0.35099494 8.646802 13.51678 5.1497498 -6.7053385 15.064879 -1.6162676 5.451421 -7.6870317 -8.450045 -1.9157357 -1.1942639 -8.982317 0.78363985 -2.1810665 6.165322 -0.9722475 15.5632305 9.423558 1.8899672 8.824093 3.9698505 10.048281 -5.6105366 1.3826227 2.9495945 -1.1780803 -3.3786829 -0.63127714 -13.01828 2.6755056 13.028667 2.7056801 -0.08964292 1.1170303 -0.11813617 1.0226271 -5.1232185 -0.1427171 1.0495453 -6.721654 6.645805 -2.0133135 -1.433558 -7.196146 10.014211 -0.44775587 2.860798 -9.219092 -4.72196 -0.62533706 7.260374 4.1801195 -2.4247253 9.236015 4.3683395 13.266984 -5.3498282 2.2090971 3.674674 4.038272 -1.2199073 0.4470963 -1.2882386 3.694378 2.130031 3.5070298 4.928331 8.653925 4.6679025 -9.732184 -1.5398318 -2.1483455 5.2607746 0.8621519 4.232611 2.998415 8.415201 -6.634523 5.350857 -4.45744 -2.4313064 8.9439745 -5.424547 -4.2302175 5.1984296 10.614263 10.656142 14.062904 5.542959 -12.825855 -1.8358244 4.5449586 -19.375433 11.918814 13.046962 -4.852333 7.2175727 9.19913 -3.1426733 -7.73747 9.152521 14.588257 -0.45598978 5.8811336 0.95749485 17.711275 3.5104315 -9.73742 0.9200964 3.3808053 6.443375 19.004038 -14.917694 -6.752375 15.420573 -11.466016 2.8475735 6.9765553 2.286612 -10.458529 4.1478224 -3.8971248 6.104939 12.652985 13.072817 19.519598 -1.9597222 -14.67357 2.6250446 -7.6320057 -7.462885 9.006826 0.18212225 17.328693 9.193965 -7.0510383 7.4614515 6.287086 13.115165 1.8914092 -2.5036967 -3.6270065 0.16538906 17.385565 9.582327 -11.760462 -13.303484 -3.7725935 2.3641737 -8.661038 1.6522872 7.1254296 1.6872897 0.89698124 -3.260866 6.7768703 7.593545 4.9930654 13.862285 -2.7772183 1.5163364 -0.67031455 5.373614 0.2404886 6.5237985 5.466055 2.0662835 -4.58555 0.05075589 5.518571 7.8678937 4.6859775 -7.120772 -1.6071091 0.13549776 -0.32171738 3.8927183 -1.4387487 -2.4487553 0.2987039 -8.632061 -3.3892334 3.62431 -6.9653044 -0.2453295 9.837189 -7.1197624 -3.7710395 3.6699927 -2.8636544 7.576486 -16.737286 -2.8801222 -9.317196 0.68240744 -4.1979837 9.254941 -0.13816868 2.9692965 -3.2841778 -2.2956216 1.2230985 -1.1545094 14.223175 0.9395808 -9.444579 -1.3462615 -2.2808776 -4.2549763 2.4477184 -3.5452337 8.351498 4.371018 0.55662227 -5.270784 -4.8632445 6.0733438 6.3259883 1.0481584 -2.9129844 5.7323074 4.9567504 0.8673849 4.586663 -13.8247175 -8.389952 -0.70094794 -1.2456851 -6.578197 1.3788508 -4.0366 6.214585 -1.6212676 5.0908394 -4.0051103 11.554945 -3.3542411 -3.8014815 -2.670445 -0.7910421 1.2569962 9.3311825 15.979072 -3.3138862 -6.653302 8.764229 -0.8564193 -2.8461246 -2.56785 -2.3814414 -2.0192971 13.427391 -0.25961432 -2.804874 -1.654321 11.222468 6.6117597 8.630048 0.38254988 13.484141 -2.7360854 4.5259643 -13.146039 2.6763244 -2.008373 7.374476 6.2384787	Beta-D-galactosyl-(1<->1')-sphinganine(1+) is a primary ammonium ion resulting from the protonation of the amino group of beta-D-galactosyl-(1<->1')-sphinganine; major species at pH 7.3. It is a conjugate acid of a beta-D-galactosyl-(1<->1')-sphinganine.
56927963	5.726943 20.122976 2.3173447 -12.160474 4.4148455 -27.927818 -2.8457036 17.03377 3.658262 15.162144 15.658349 -21.522476 0.35748503 11.069762 5.4664373 -10.675514 6.4560547 -2.9769475 -36.79507 14.620155 -23.55948 -19.530817 -22.42373 -21.54157 -19.707483 6.7352834 6.1218534 26.343382 -10.597742 -17.105883 0.15000802 -1.0512075 1.2889873 19.620073 25.495535 10.891309 1.8747231 19.620626 -2.4771304 4.8973036 -9.718456 -1.4473958 -6.0636935 -10.407106 -24.960787 -0.6598526 6.7742014 2.46277 -1.1746132 14.599709 22.39241 -1.8193705 13.4186125 13.821295 20.19788 -7.100592 3.6967037 -1.3245512 -7.8981886 -16.254824 2.9144597 -17.721647 14.966883 24.356195 -6.8276896 2.4596968 8.442984 1.8323823 6.8442936 3.2142851 0.92916775 10.756132 -27.649239 10.0771885 -3.3900933 2.653873 -21.531101 13.240502 7.403536 9.176073 -12.679189 -6.3832207 -1.9221237 13.108092 3.6441932 -5.690681 14.913359 6.042094 23.903357 -11.522556 -5.6529202 -0.7873181 8.950062 3.5548651 -6.329646 2.195711 13.774776 -1.1697206 5.101942 5.113217 11.628254 10.66928 -14.352118 -3.3950598 -2.8861604 -0.60318404 -1.7434535 1.1571194 6.295831 25.944267 -20.4718 -5.828626 -17.687737 -3.0488415 12.11447 -5.155642 -3.087514 5.386735 15.493181 20.140903 20.43569 2.0819287 -24.729588 2.2249522 9.657585 -27.467985 33.963657 21.560492 -6.000969 20.886875 20.331589 -1.272568 -23.103733 21.96805 28.270868 -2.103747 6.2651377 3.4667714 36.30654 15.830379 -6.433562 -5.5068736 3.5684536 19.79796 29.740744 -32.763523 -8.710759 27.517353 -28.319649 4.4689927 13.091775 -2.066043 -30.47539 9.498414 -4.853734 2.5300229 21.03447 25.199932 29.011015 -12.790985 -18.245306 2.7349095 -23.440372 -15.576159 7.324094 -11.470058 33.063698 15.746765 -18.642853 -2.2160327 6.5208025 18.013014 10.022044 -3.992166 -1.9917115 -10.843368 29.393253 15.301562 -9.052518 -12.878177 3.8198369 -1.977551 -8.406978 0.08820918 19.517647 4.744111 -3.6897755 -1.8977479 4.6707816 3.7429094 16.96055 18.509163 2.3984778 -8.888399 -3.7242486 7.096609 4.521336 -1.6947024 -0.43495458 -0.08923978 -8.890199 -8.727092 14.531888 20.126936 1.7648787 0.5008085 4.778443 -4.7480145 14.57694 14.03726 3.7847657 3.0597818 -2.2759867 0.15118702 -0.058439076 12.652445 -6.2019725 9.386283 16.17481 -1.910114 -5.4045076 -7.0480194 -11.276865 9.909629 -24.812477 -8.36455 -8.837954 4.3576736 -1.2915528 3.0441291 0.9710275 13.623074 -10.384392 -8.455475 3.8605301 1.4853429 20.457388 -5.6377296 -4.9764953 -7.427333 2.629895 3.3883815 0.9431393 -7.215475 12.886758 -0.07677097 -0.44444707 -10.53961 -7.0814404 -0.19168416 16.344784 8.044118 6.135184 3.309385 -3.1984308 6.5073524 6.092087 -21.566475 -6.156877 -0.2750201 -3.430558 -11.080826 -6.8164763 -1.8384103 9.063085 0.3050503 11.533731 4.1511335 11.398258 -7.953201 -1.0534723 1.3697557 12.160274 -1.3867265 25.63527 6.898723 -1.9287643 -10.498493 1.9746234 0.29247534 -4.675487 -3.2251153 -9.788629 1.855391 16.495958 -10.016106 -3.1454217 -6.372014 12.7694235 -2.4445002 19.325182 -1.7287447 18.436707 -9.489269 -0.893976 -24.328508 -1.8301164 9.555542 7.404535 9.005585	(E)-2,3-didehydropristanoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2,3-didehydropristanic acid. It is a multi-methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (E)-2,3-didehydropristanoyl-CoA(4-).
13389335	-1.9707875 2.16585 -2.210373 -1.20359 0.36885324 -6.3821483 -3.8062453 1.3165565 -2.084757 2.4539337 4.965912 -4.7988667 0.9399588 3.175136 2.6070144 -3.1998932 0.21376143 -0.55754447 -8.080393 3.7936 -3.8021083 -1.3705388 0.46155065 -3.1010818 -0.31955376 -1.7874358 -1.37982 3.3546448 -2.9554884 -3.5694659 -1.520657 -1.1550994 1.3123412 5.202538 0.23820364 3.7239084 -0.68390507 2.5930333 1.8497726 0.17052273 -1.0590588 2.1863205 1.3465447 -0.25597948 -3.0779507 -1.4513311 5.1723547 -3.081981 -2.5017588 3.0014203 4.1719065 0.8581419 3.077561 2.6468601 -1.306644 1.7441182 -2.855432 -3.0425441 -3.6341605 -2.218317 0.71473753 -0.0063991845 -0.2653221 0.31133586 -4.3790455 1.8275782 0.99605256 1.6747239 -0.13003755 2.4257536 1.5740492 0.8829315 -2.0118327 0.4928164 -2.0763874 -1.867506 -4.7572083 4.336341 5.204053 6.8019633 1.1260669 -3.727065 -0.985136 1.9609889 -0.3511542 -1.7898837 -2.4839358 0.7931578 4.778181 -0.28591418 -1.2357348 -3.68485 -1.6135087 2.4476368 0.090227135 1.8199923 4.0424223 -2.7622874 -3.6626115 0.12712994 -2.572531 -1.5824357 -4.286015 -0.30509865 1.9773002 0.070981145 0.095145814 -4.147293 1.1745347 2.257779 -5.996854 -1.4688046 -1.9704163 -2.15462 3.7299616 0.71405935 3.5488763 0.9138066 -1.1041497 4.4206653 2.3499215 -2.2792387 -3.848104 -3.2202122 4.0448136 -3.0134506 5.452152 1.9254588 0.25144085 2.2158308 3.9785447 -0.2608451 -3.3297052 3.2277029 2.7997644 0.7167153 0.96594995 -2.2482255 2.266933 2.9804885 -1.7501881 -0.49757025 -0.1731295 0.41804248 8.190708 -2.1757069 -3.4308143 3.891856 -2.6697154 0.16626006 6.1524806 -3.8945153 -3.8555672 -0.20435637 -1.420131 0.99399936 3.0188537 -0.52371407 1.2540456 -3.3297396 -1.143719 -1.4024189 -3.602831 0.6699732 3.731236 -3.9546895 7.940993 3.690106 -4.4124284 -1.7059965 2.3771617 -0.22099805 4.04392 0.21954152 2.919293 -0.687269 4.8709874 1.4762859 -1.7892514 -1.0875584 3.4508934 1.5017798 -2.8441367 -1.223054 2.2707262 2.0120351 -4.685736 1.9819523 1.07212 -0.05111729 5.7035284 0.69152576 1.9479661 -0.6022333 -2.685665 -1.7732861 4.069569 -0.4896744 -0.029075265 -1.5385753 -1.6064931 -6.931337 2.7978868 4.139869 1.0710632 2.1573827 1.1938617 -0.2053501 5.2840414 4.495182 -2.9623632 4.626853 0.4222213 2.086498 3.7277608 1.663061 -1.7267222 2.7202454 -0.88062 -1.1504576 1.134843 -6.3598275 -5.0873203 0.51770926 -4.129218 -1.4024564 3.3967335 -0.6657203 1.8082258 -1.0531334 2.428714 8.385831 -0.51478624 -0.08048989 -0.9801197 1.595742 -0.01886902 0.5235529 -0.71066964 -0.76074225 1.1889297 -2.6874018 -2.258195 0.72953117 -3.0522196 -2.191249 4.5017204 -1.0870073 -3.41083 0.46511936 0.34549603 3.311269 3.7224412 0.2919244 -3.0932152 0.775919 0.7332867 -2.4624715 0.996472 -3.412013 0.003360793 -2.0381086 -1.4827552 3.3465052 -1.7644676 -2.641811 -0.79060507 2.6620488 0.5240309 3.7067912 1.3044406 -0.8766121 1.7545683 5.9216905 6.9217124 -3.5004628 2.8776894 2.3629408 1.9468813 -0.5404646 -4.7895646 -4.826606 -2.863667 5.0769105 4.6518745 -3.4793413 4.308966 -0.037669152 2.9744785 -0.7715016 5.41013 -1.7614189 5.142284 -3.214051 0.6694662 -2.8704464 -0.19304922 1.0003841 2.3881927 2.0046496	Asulam-sodium is an organic sodium salt obtained by formal reaction of equimolar amounts of azulam and sodium. A dihydropteroate synthase inhibitor, it is used as a herbicide (mainly for killing bracken). It has a role as a herbicide, an agrochemical and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It contains an asulam(1-).
91656	-1.8646945 6.106446 -0.57784694 -4.4907455 -0.30045763 -7.72682 -9.072047 4.603618 -4.1677647 3.5240054 7.126362 -5.643277 1.9880843 9.19706 4.5900545 -2.144324 3.3174376 0.71529704 -11.74486 4.770487 -7.7223606 -0.50029284 -1.1242211 -8.1533375 -3.2758002 -2.0463786 -1.141057 9.756916 -3.070437 -5.361072 0.60000265 0.6430887 3.6462893 5.1933045 1.2818735 4.5997787 5.8281813 1.3099107 -0.3539315 -0.8650583 -3.6916637 3.0386167 1.8639029 -5.1449866 -3.5603244 -3.3664517 9.136799 -4.4934955 -0.84693027 3.3943255 8.811336 0.70164645 5.0130606 1.5989137 -0.84916687 1.8799255 -1.671379 -5.6108 -5.978894 -2.274516 0.4780662 -3.555517 1.8611801 5.313388 -0.54027104 1.290909 0.0873778 -2.0295608 -0.439444 4.5645747 -2.361754 4.9109063 -3.546094 3.2457073 -2.503773 1.9030735 -5.7604337 6.0829105 5.8287153 6.8675117 2.4586477 -0.6335024 4.7693343 1.5843446 -2.4210403 -3.5818906 5.0810776 -1.9963285 10.363374 -3.458706 -3.4047213 -11.315549 1.6888715 0.83116436 1.8287938 3.4224508 0.29443395 2.018586 -5.422235 1.4520999 -2.088143 -1.1048782 -2.1327076 -3.0135384 3.2324939 0.15543154 -1.5859234 -2.2979844 1.5660753 5.67019 -4.0754595 -7.9279814 -6.971846 -5.6624517 5.0598946 -3.4505463 3.210836 3.1903443 2.81039 5.853591 1.0635558 -1.6963171 -5.5934525 -0.05309479 7.3320584 -6.9916368 7.3406787 8.199392 1.044777 2.7539742 5.294332 0.5573344 -8.438238 2.345324 6.188359 2.951029 -4.112289 -4.905569 3.3431842 3.6757782 -2.372544 -0.34050578 1.915649 5.0180326 12.910924 -11.759523 -1.9797384 3.678791 -8.386521 2.9610162 10.031243 -7.2021766 -14.278349 4.2221775 -2.1520984 0.5258487 1.5661104 2.0737865 3.731169 -9.0173025 0.8186989 -0.3730772 -6.164716 -4.341978 2.8112905 -2.6071012 14.044107 5.19828 -2.8812234 -3.137317 0.68234414 -0.29185918 7.0274115 -2.5602214 4.8725114 -5.9108887 5.726195 -0.13679132 -6.1952543 -0.59923565 8.298319 -1.6759101 -4.6474886 -0.88684624 6.2595825 0.21475416 -7.3462987 3.3636055 -2.6654813 -0.34486252 9.768724 -2.601141 -1.0287795 -5.0192246 -1.5142777 -1.9298643 0.8768197 -2.849901 -0.7314811 -0.81727165 3.9517615 -8.23635 2.523701 1.3341434 -0.06568374 3.7565699 -0.5600472 -2.7852085 9.265365 3.1784487 2.0045588 7.541978 2.319512 6.378009 4.4990687 5.4787846 -3.0973227 6.4516625 0.7717698 -1.8742783 4.9589086 -13.687799 -6.894294 -4.3635507 -9.539296 0.19016397 6.3318186 -2.6542468 2.9348016 -2.5204096 1.333193 11.402534 2.2681456 -2.0219526 -1.5465118 -0.57972956 -2.4525645 1.287425 0.60997355 -1.5927998 0.50892234 -3.8743699 -2.6802135 -0.98070896 0.6324286 -1.0952889 3.4233398 -2.0732105 -7.323397 1.6002169 1.48363 8.975242 8.912009 -0.4090525 -5.5365877 0.99179196 2.7280197 -5.904893 0.18276644 -4.836329 -3.0509903 1.073348 -6.3341165 2.7624846 -6.672808 -2.7337985 -2.5396268 0.8593631 1.7738013 3.999579 3.0342228 -2.6154988 0.32988104 7.3150268 14.7883215 -6.3497934 2.0292592 4.8702884 -0.96410465 -0.02947466 -6.539964 -7.7236037 -7.185044 8.63494 4.6499624 -3.0538466 1.8722327 -2.7376742 4.63085 0.5711295 4.775101 3.0779572 9.269322 -6.6622 1.4670153 -6.6509895 0.23048198 4.3977733 0.52140415 3.1382792	1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is a member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O-1 by a biphenyl-4-yl group. It is a member of biphenyls, an aromatic ether, a member of triazoles and a secondary alcohol.
7854	0.22942844 -0.10399733 -0.1421361 0.37083042 0.08933729 0.7253531 -1.9420168 -0.6808448 -0.6219268 0.6785625 0.3368791 -0.6006952 1.0219628 0.10811579 -1.2461207 -1.1447395 1.369537 0.77510524 -2.6679797 0.5022789 1.2112083 0.861894 -0.42564183 -1.2052808 -0.58256084 0.10597053 -0.39846736 1.0522081 -0.7922627 -2.007669 0.5344142 -0.4084941 -0.8381618 1.4563158 2.074862 -0.7636041 -0.010757871 1.2517642 0.8605135 -0.9408342 -0.080449976 -0.7144223 -0.52315956 -0.6031056 -1.5768752 -0.5396966 0.21440135 0.003873676 0.12555379 -0.366225 1.4969776 0.6164905 0.24281622 1.2356229 -1.4841624 -0.57992756 0.79642606 -0.6907533 -0.31909424 -1.3111553 -0.88627553 -1.2419502 0.44999337 2.3288052 0.6882088 0.36977366 0.34567544 -0.75944805 -0.30842957 1.2811501 0.059460104 0.43742505 -1.4789668 -0.15091258 -1.8188038 0.5628074 -0.35170797 -0.095725276 0.72868973 1.4039938 0.0938158 0.35684347 -0.7702035 3.2795844 -1.0821409 -0.67760617 0.89528245 -0.17895143 1.7425702 0.34635824 -0.49725437 -0.9749252 -0.5646658 0.009958334 0.573462 0.28483158 0.6562468 -0.30524215 0.3956321 0.9973346 1.3588282 0.5519901 0.0049246214 0.5715785 -1.5119864 1.2508383 1.1892734 0.47436032 -0.85736287 1.5451024 -0.29801983 -0.123949096 -0.8455559 -1.5340508 0.40364397 0.41924432 -0.025312956 1.1158324 0.413155 0.96928704 1.1166705 -1.2440742 0.2898789 0.3898574 0.72841233 -0.8234426 1.4882154 0.5324901 0.8343086 1.3084697 0.99351925 -1.3586782 -0.9122348 0.54055285 0.8387045 -0.42937237 0.06571462 0.067835405 0.9418478 0.7103324 -0.5235589 0.44874126 1.6411027 -0.17403658 0.9109036 -1.2810705 -1.7892568 1.2391754 -1.7338703 0.16217116 -0.5735402 -0.5996182 -0.3528772 0.7348056 0.551423 0.27218136 -0.63674986 1.4589686 0.17724195 0.67463547 -0.38407785 0.14836791 -0.09837052 0.11945445 0.5221762 -0.71914 1.4487146 1.1590484 0.103352636 -0.38499704 -0.78314054 1.3047282 0.96005994 -1.1375779 0.42807463 -0.8106663 1.8355232 -0.05179652 -1.8715794 -1.516712 0.24136819 0.45581323 0.73696285 -0.61920846 0.91393197 0.2723389 -1.3475758 0.22601129 0.8153826 0.5245291 1.8556057 0.785519 -1.1987946 -0.48137555 0.19373947 -0.3631455 0.122128665 0.82101595 1.8181869 -0.08618376 0.8865479 -0.243502 0.43325433 -0.15727592 -0.04759291 -0.6409232 -0.44217172 -0.2658339 0.3965066 -0.43731406 -0.64356714 1.4208981 0.6080979 -0.60872465 1.5661509 1.0551053 -0.87637883 1.302295 0.9625915 0.3310497 0.4913528 0.008987753 -0.30281222 -0.39720705 -1.2635523 1.2381171 -0.7164732 -0.6525932 0.017830908 1.2041142 -0.17081289 1.2102826 -0.77529216 -0.13817245 -0.16345933 0.6857927 0.2635023 0.119505435 -0.40153137 -0.5825249 1.1415046 -1.0262742 0.91838527 -0.074380964 -0.12186098 -0.10284427 1.0887337 -0.6343848 -1.0696142 0.9010452 0.2248929 0.43347052 1.5567256 0.30156395 0.3599974 -0.06276023 0.95985574 -1.6680892 0.4996507 -1.2355604 -0.33847657 0.17764553 -1.3848248 -1.8652071 1.0700216 -0.5824586 1.6413077 0.45959058 1.3718818 -0.7789109 0.5450028 -0.9187111 0.41469094 2.7467258 1.7246431 -0.20735544 0.18457107 2.0582964 0.25410143 -0.8707166 -1.456689 -1.4635401 -2.3402612 0.117743276 0.91678053 0.83018196 -0.13871756 -1.052092 0.34103897 0.6122078 1.5431285 1.393958 1.7846699 -0.20154282 0.33090308 -1.6838684 -0.39284837 1.2863711 1.1575162 1.2657934	Propionitrile is a nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond. It has a role as a polar aprotic solvent. It is a volatile organic compound and an aliphatic nitrile.
71581253	9.9303875 28.833023 6.1335053 -12.520016 5.155265 -30.331871 -9.689487 15.843424 -7.076231 21.953117 30.797565 -20.994678 4.901679 9.897835 8.266109 -11.431433 13.855817 7.7728815 -45.833572 16.97188 -18.917093 -18.835678 -17.310017 -26.924923 -22.029034 14.338758 6.6272645 31.161985 -12.504606 -20.205223 0.09175441 -7.388713 -1.2979404 19.602997 35.00608 16.979967 3.454519 30.909607 0.20569639 10.518807 -9.385716 -11.59407 -7.890677 -9.281194 -29.096167 3.4928653 6.7990866 2.258603 -6.4433866 15.428133 30.62039 7.291495 21.13225 18.363308 21.511053 -12.480066 -0.10565126 0.62069064 -6.9013047 -17.881676 4.587033 -23.855358 9.320686 31.17371 -0.98610693 0.22671762 7.694107 2.1594543 11.409935 -9.117671 6.3010855 4.2001076 -24.71374 11.657901 -1.2104418 7.5485606 -21.639977 19.757114 11.212988 9.399884 -12.930629 -8.243557 2.860927 23.091177 5.426976 -3.2714531 9.717662 5.3172765 28.8355 -21.767954 -1.3787605 2.6557453 18.8277 0.19355832 -9.378645 -2.5825605 13.29382 -1.8368268 7.995801 8.947658 15.525652 10.438057 -18.502882 -3.0201094 -11.670585 4.9262414 0.89962065 1.05275 14.062793 31.354399 -23.117811 -1.7774581 -26.291899 -8.7972975 12.406267 0.550913 -12.972453 12.242478 20.819246 24.840542 34.9608 -0.88445467 -20.26268 0.35491723 23.715225 -45.36991 40.031357 31.650478 -10.509399 34.40576 25.31172 -10.059308 -23.02992 22.84364 37.12035 -5.359115 13.021319 0.22561517 40.45524 21.949173 -4.8213015 -5.217315 8.844215 22.08601 37.53159 -41.18189 -11.928694 38.57509 -33.25948 2.2900848 15.441141 -2.2761161 -35.034832 6.614447 -11.9402075 8.721291 19.153172 30.9676 41.650333 -16.424738 -26.905228 8.669115 -23.746487 -15.722124 21.053879 -8.56658 31.51217 25.258839 -19.363512 4.992795 6.4389544 19.992495 12.088476 -1.6005149 1.7925838 -2.8949122 39.08198 12.154149 -11.509627 -9.9604025 2.213273 1.1641613 -12.085257 -2.4719155 25.2879 4.6904845 -7.363893 -6.824828 8.13271 7.279653 17.749313 24.18054 4.9258714 -7.088686 -1.5767703 15.166096 10.658568 2.3114407 5.3042855 1.5513654 -8.967568 -8.128646 15.254937 14.418893 8.175895 -4.5972953 3.3454967 -10.247581 14.773547 9.065952 -0.8207594 7.9326186 11.142 -9.210951 6.3233676 7.492192 -4.0748525 -1.5414727 19.790413 -7.3384705 -8.857403 5.321981 -16.290237 12.385237 -37.038967 -2.3863633 -16.778898 -0.9681348 -5.085326 5.1687155 6.80338 14.259892 -8.909829 -12.539375 2.5041325 2.6662674 30.721968 -7.414851 -14.65663 -12.59534 2.7389681 -1.8995283 0.5448026 -7.9033656 10.748195 4.2865605 -1.5000312 -8.442799 -8.9781065 15.442372 25.76164 10.434472 3.145543 2.7525408 3.0918949 0.7855232 16.684147 -23.540768 -17.560377 -10.943445 2.6215763 -16.035557 -9.525499 -8.066344 9.405572 -1.8604869 17.434235 -3.231746 19.483902 -9.958011 -7.7768087 3.3162503 12.511591 1.1123477 17.66528 22.928156 -5.401117 -10.778158 10.528101 -4.338887 -7.535444 2.43984 -12.352143 3.3339427 20.670092 1.2269958 2.6592073 -12.887717 17.564388 4.1305585 19.367428 -2.4626975 20.237652 -6.4526515 8.786484 -18.044138 2.482409 9.302894 7.3177676 9.598275	(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA(4-).
71464566	5.8294024 21.240614 5.5503564 -8.532485 7.329243 -27.008188 -6.427429 16.370543 3.2591553 13.426949 18.555449 -15.504599 -1.5399346 10.445137 7.9314404 -9.8823395 5.0128365 -1.1103332 -33.73933 13.639501 -23.156166 -20.218641 -17.79332 -17.796074 -15.730864 6.608611 4.047426 18.919706 -8.730138 -16.03239 -1.6213349 -3.8723211 2.915195 15.56062 17.506472 9.654289 4.84824 18.161194 -1.1066585 4.9022183 -15.491739 1.2102581 -2.466861 -9.013084 -16.769184 0.04892788 12.069647 -1.701407 -4.60789 9.743206 24.498129 -0.11819941 13.656195 9.632902 16.874426 -4.708824 1.6325061 -3.1283865 -10.320121 -11.36097 4.4906588 -11.312969 9.32904 11.5886 -3.5999737 -0.45710605 8.10717 1.0233871 3.435591 3.578708 1.4136357 9.7546 -18.616276 7.94299 -3.4277687 1.2944465 -20.188835 9.2141485 8.311271 8.759077 -7.5896554 -12.752943 -1.2861295 5.5935006 2.2546773 -4.396074 13.731531 7.730056 18.185654 -7.7006135 -4.948531 -5.178915 4.787224 4.1741705 -7.4833703 1.988739 14.54257 -1.7693566 0.9458214 2.7460785 9.207614 6.328588 -13.068995 -4.0508866 0.3700195 -3.7535675 -0.83020324 -3.3020806 7.9871154 20.238234 -19.720612 -8.472482 -12.7919445 -2.3110607 18.556622 -1.5280927 -0.6579848 -0.47298035 13.103463 13.543036 17.836525 -3.4190822 -27.1281 -1.7742556 14.113056 -23.52314 28.415573 18.390335 -2.6341105 19.462801 13.561893 1.3301691 -19.714329 17.334469 25.502014 2.921744 5.4367747 -2.8758442 26.08816 15.19687 -1.4677294 -6.762865 3.595449 17.863445 30.430187 -23.64599 -3.3692331 25.148857 -23.408829 3.5682359 18.342787 -0.5776497 -26.860977 2.103184 -5.55869 5.33949 19.32347 19.509356 20.110216 -13.4427395 -12.254983 2.078339 -19.873741 -12.106335 10.735894 -12.889136 30.686588 11.723919 -18.028923 -3.4875042 5.751245 11.557557 13.786533 -7.9275236 2.5011168 -7.9405055 24.294405 8.985673 -0.91598684 -5.5419087 4.511086 -1.6775384 -10.072492 -3.8685663 12.281499 0.38158363 -5.658168 -2.1117196 3.1384897 -0.06084785 17.455376 11.71261 2.0700567 -3.7801538 -10.603246 3.955782 4.717155 -3.8251266 -3.9432724 -2.919247 -8.769017 -14.976336 12.237976 18.260042 3.9150748 3.9824867 2.5666263 -3.4738975 16.432135 14.415549 3.4977427 5.0201206 -0.250575 5.1336956 -0.122370034 11.636087 -5.6074147 9.181937 12.218914 -1.8353347 -0.8472641 -11.726989 -10.569502 5.568253 -18.710297 -10.593825 -0.87348247 -0.36081737 0.74457335 -2.8833306 -0.13049953 17.148766 -4.4560337 -7.3815856 1.2382414 1.3146212 16.21405 -4.1357613 -1.1927764 -5.6473584 8.050675 -1.1838826 -2.2645187 -7.619419 13.917499 -2.439586 2.8319201 -5.9094524 -5.065426 -0.2898834 14.278928 11.236255 6.911357 0.42573285 -5.2156644 7.971027 6.0861917 -20.191475 -4.054124 -5.3700805 -1.2232662 -9.237962 -3.885809 -2.0561311 4.0515447 -3.980133 5.257861 4.955653 10.38111 -4.7174454 1.3926936 6.031296 12.858673 2.5291634 27.26167 2.5582395 0.96940917 -11.651294 0.29865083 3.7982688 -0.19970766 -10.648962 -10.69277 3.9069858 15.377244 -10.258187 1.045639 -7.2529054 9.789358 -5.7694163 16.993746 1.1319876 16.92604 -8.509289 3.9031456 -19.14043 -3.113655 8.58986 6.832078 8.704632	3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA.
16091459	-3.0825732 6.0542974 -0.42614028 -3.5549803 1.0029948 -15.076348 -5.413063 2.9673965 3.3491611 2.3539705 5.3397837 -9.142389 -4.2617855 13.484201 8.231738 -1.2731738 7.1146955 -2.793682 -20.103136 8.129944 -6.6642876 -11.611174 -4.0792193 -7.4933996 -1.427798 0.42534426 -1.0961328 8.696665 -1.8691598 -5.1842823 0.24911119 0.1610848 5.038813 5.631339 7.582425 3.2410834 -1.049356 5.4302793 0.8709842 -1.6523762 -5.37227 3.1637342 -0.5777612 -6.5998254 1.7824957 -3.2072787 7.4102535 -1.9046133 1.0572507 13.709537 8.690562 -0.7389201 6.374067 2.7648563 3.658965 2.2432537 -7.3837852 -2.067686 -4.7173305 -0.16395992 -1.2249525 -3.9640677 -2.3065705 2.0672336 -3.1855729 0.771468 1.8222842 3.5181248 -2.0883307 1.4162743 2.11759 1.157366 -4.1623077 3.3119297 -2.2303388 -6.8001723 -12.604415 13.888693 7.0319777 8.393452 -1.9106532 -6.805984 -0.69690037 0.70554054 2.120213 -1.5016338 3.2891543 -2.1580286 11.046753 -6.0966434 -2.666175 -7.896852 -1.59469 0.6995023 1.5033664 -1.2243977 4.0675097 1.9243411 -4.2937336 -0.90020645 0.8830123 -7.9546175 -11.054854 -1.6961198 10.657272 3.5851114 -0.45799977 -5.176729 2.4015667 0.1419687 -7.075239 0.085433275 -0.97330296 -1.7462571 12.873309 -8.483559 0.7618568 0.48392624 6.43181 9.437185 6.844658 0.6911048 -8.553535 -3.8046792 9.643184 -13.354378 10.367977 8.140662 -8.719555 4.030928 2.535289 2.7982056 -10.568726 5.915585 17.193615 7.1506085 -0.12980555 -6.2720904 6.690562 12.528869 -5.615635 -1.8916099 -0.58815444 6.03347 17.160631 -7.6469693 -3.722771 5.485388 -10.764361 1.229382 12.8286 -2.4542265 -16.247787 3.6557 -4.161166 3.1943917 11.437328 3.3314648 6.2976484 -10.876778 -7.6687775 1.3827494 -4.292027 -3.6235385 10.471103 -3.0533059 20.356102 6.6256523 -5.6540112 -4.648651 2.9523075 5.491113 8.539608 -2.8396716 0.6360238 -1.6660409 7.021638 3.9805357 -5.1202006 3.153407 0.68177 -1.0558866 -12.62787 -3.457133 3.312607 -3.3701365 -4.670118 0.5808956 -0.8785052 0.23313509 8.317771 -0.3881902 1.6541896 3.0594962 -6.2802567 -0.48412648 4.625927 -0.93909705 -1.7403474 -1.4712777 1.7314646 -9.519823 3.6551692 7.8239794 1.0675523 0.72466636 -3.0984886 -1.4453859 5.171459 4.4743404 -1.1347464 5.4445863 -2.285052 -0.878466 2.5652864 4.561722 -1.3230127 4.3690786 -0.74553764 -6.7077255 0.9837237 -9.8414755 -5.843407 -0.5965538 -6.4917803 -4.23326 4.9360914 -2.3833911 4.365349 -4.2502694 3.0624163 9.720514 4.5293894 -1.9079127 -6.314064 -1.0926006 1.0350218 1.2611717 -3.64848 -4.9099035 -1.273907 -7.2325563 -6.4540696 0.36539334 4.423558 -1.6646438 4.6370907 -2.7602592 -3.9532046 0.07707805 2.8577545 6.9871087 0.64052904 2.461576 -1.2878575 3.169029 3.253764 -10.364356 -0.8029939 -4.9332223 -4.613859 -5.808101 -4.654574 5.509689 -7.7524567 -1.3404009 0.70195407 1.6413486 3.2140582 5.3349333 3.7843838 -2.9048123 -0.4875722 10.00961 15.328514 2.6462405 3.5728157 2.528886 3.7334645 1.4132736 -8.19447 -9.0787945 -3.6720848 7.704306 7.3255906 -7.852397 0.49827993 -2.5917358 12.442964 3.5772989 0.73648256 -0.66465443 13.755955 -2.5848215 3.109731 -9.739136 2.0997717 -3.540685 3.6572218 5.8448863	Talosin A is a glycosyloxyisoflavone that is genistein attached to a alpha-L-6-deoxy-talopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Kitasatospora kifunensis, it exhibits antifungal activity. It has a role as a metabolite, an antifungal agent, an anti-inflammatory agent and a NF-kappaB inhibitor. It is a glycosyloxyisoflavone, a hydroxyisoflavone and a monosaccharide derivative. It derives from a genistein.
118987306	1.511325 10.301629 -2.867269 1.3437434 -2.8942919 -12.523457 -4.996573 2.242154 9.747244 4.9612436 2.477492 -8.393081 -4.66415 12.604079 0.28901187 0.3344019 8.997919 -0.49722666 -20.449883 8.680128 -3.3049414 -11.426566 -10.680212 -1.8852938 -8.472114 -0.30362442 -0.96261144 7.529679 -0.6223744 -7.766549 1.0762557 -1.531374 3.9523063 10.499374 13.29879 1.2841668 -3.3274827 4.7349873 -4.4048853 -2.7148504 -7.2252407 5.076595 4.8452725 -0.5714514 -5.3581 -0.4230368 0.83944964 4.656705 -0.5822463 6.4391375 7.3711796 -6.9063816 6.719742 2.2912552 4.112465 -0.5078363 -3.157103 0.063035175 -4.9239964 -3.2109582 4.9952626 -3.2131944 -1.3922849 10.104623 -5.509485 -4.528737 3.4772663 9.749923 -1.2924533 -4.791046 -2.3264635 4.116488 -8.009965 0.5022675 2.8378296 -6.711853 -9.274201 11.63428 5.5834346 7.4069567 -2.191434 -8.435336 2.0338192 8.056109 -0.34585273 -2.6638007 10.09634 0.8054393 9.743354 -8.792935 -1.5294573 1.0643255 0.62743783 0.5668056 -6.38095 3.9583597 5.423357 1.2243762 -2.046561 -5.559379 2.1869373 -4.488694 -12.529772 -0.42716274 12.484977 2.7988467 2.1157765 -3.8959477 -3.539956 8.997438 -5.6800523 0.14375754 2.5980077 -4.4445305 15.085787 -7.1771154 -1.501428 -0.5044352 10.340584 6.29248 6.332071 -1.0017302 -16.636084 -2.8753984 9.898906 -15.367225 15.613868 5.3268433 -3.9031343 9.82431 3.313435 2.2032845 -12.801031 10.845609 20.802582 2.8383672 9.819478 2.0406022 10.02661 14.68131 -2.14576 -1.4219003 1.702445 4.204679 16.4432 -1.0437425 -10.345284 16.999569 -9.414485 1.1144519 8.836709 3.413963 -17.592737 -1.4297063 -1.3137552 1.1682115 16.842463 9.002405 10.801516 -7.10979 -11.567582 -1.4378095 -15.352579 -0.5656023 -1.5477157 -6.2660933 24.538977 7.2573404 -11.587124 -5.8975487 2.679132 3.097564 10.209991 -3.8004823 -1.2664992 -1.9970909 9.627294 10.789378 2.3150148 8.683031 -5.998266 0.71216244 -7.6548204 -3.036027 4.3346963 -6.2995367 0.58160496 -1.8121839 4.102678 -2.1423404 10.123111 4.5440288 1.3210117 -0.52431667 -1.1832832 9.216284 3.7871132 -1.7033434 0.69665945 4.151709 2.18445 -4.5310116 3.9771626 10.768197 6.7910604 3.2369862 3.3504276 -8.096557 3.764037 6.1628566 6.724753 3.2675948 -2.8443623 0.42175665 -0.2520365 5.87421 2.355086 1.4608505 -1.6762992 -4.957448 0.76932317 -14.051807 -2.225518 4.009712 -9.586056 -11.1638565 -4.6499047 -4.6421504 1.820093 -2.9718401 3.5788684 3.8859117 4.4838595 2.0879033 -2.8019788 1.8669828 9.705471 0.2192442 -3.4353585 -7.2889485 -2.776666 -7.8164463 -7.019545 2.9419954 3.0734248 -3.327131 2.8469462 0.29657686 -1.8663663 -3.684981 9.828359 4.806977 -5.3238606 0.855675 3.4167445 8.494428 2.7549596 -12.867109 -5.4243126 -1.0630001 -4.9547753 -5.671167 -5.0867257 2.867415 -3.8088946 -5.680565 4.0474854 1.8758593 5.608028 1.6077442 2.3804796 1.7904463 0.9649234 1.5919943 13.365543 6.0954695 4.557172 -4.6831293 -0.9702645 -1.364241 -2.6347675 -6.539593 -1.0104637 2.2528377 6.6778207 -11.303536 -8.566418 -0.59716797 9.086485 0.8406744 1.0256417 -6.0602713 19.985338 -0.9856623 2.097276 -14.503444 2.8515382 -1.5727177 2.4662254 6.4325886	2'-deoxycytidine-thymidine dimer is a nucleoside analogue obtained by formal cyclodimerisation of 2'-deoxycytidine and thymidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue.
7673	-0.3323949 2.900984 -2.0389965 -0.2949093 0.968944 -1.9754692 -4.7291045 0.7059879 -3.9349592 3.5254443 3.1133823 -2.7938416 2.0360413 1.5192549 1.9830527 -1.4767643 1.6316991 0.33295494 -5.2565107 2.5541363 -0.90559053 1.6220782 -0.63914704 -2.2545269 0.11976587 -0.9018508 -1.1199548 1.87785 -1.8707812 -4.188838 -1.9162236 0.62635255 -0.14762972 1.4870895 -0.5895761 0.7987907 0.92442185 1.7692536 0.716282 -0.61841303 -1.8175374 1.2526435 0.24093361 -0.21228668 -2.3189032 -1.7858249 3.5298932 -2.645645 -3.0113034 -0.07669466 4.414438 0.12491138 1.1637273 1.1769449 -0.9198607 -1.0190908 -2.37465 -2.0846558 -2.6681008 0.31461978 1.2759428 -0.55366164 0.26551914 1.728411 -0.13292675 1.9975351 -1.3883824 -0.54811746 -1.3152416 1.8166488 0.13647316 1.1875292 -2.5419056 1.303972 -1.3078743 -0.560131 -1.7011818 0.38999185 2.7013123 4.1292276 2.053295 -1.6242423 -0.32761222 2.9138958 -3.3974822 -1.2222136 2.2653346 -1.1006447 2.9255307 0.024460163 0.26807755 -2.9344575 -1.4541495 0.93870586 0.39508024 0.14781292 0.44154912 -1.808218 -2.3481753 0.487324 -1.947942 0.45570314 -1.7418982 -0.2768021 1.5763686 0.91541576 1.9063776 -2.9448414 0.3296245 1.7654865 -2.3282573 -0.9514779 -2.583518 -1.6665154 1.6871318 -0.87857956 1.7173606 0.5117236 -1.0786961 2.1806355 0.738634 -1.9661343 -1.4335814 -1.4013417 4.7640824 -2.1569204 1.7264898 2.471129 2.033944 2.0417218 2.7023115 -1.4515842 -1.8415086 0.86773336 0.51203793 -1.1043185 -1.4666651 -3.9722853 -1.1449552 1.3078101 -1.3169876 0.6171586 2.1448786 0.6121827 5.1302876 -1.1132934 -1.3457525 0.78844684 -3.3683515 0.63493913 4.4363456 -3.7496808 -3.593707 0.4400878 0.13764751 -0.20289835 -0.39534268 0.14367509 0.614636 -2.2782362 -0.06737827 -1.1035155 -2.550848 0.7904444 3.0999386 -0.7148884 4.783927 1.8239665 -1.0658903 -2.771886 -0.39851287 -1.2659844 2.8583462 -0.6117015 2.5954347 -1.8322475 3.555825 -0.90830106 -4.3318048 -0.9383216 3.5949802 1.1520975 -0.9590763 -1.0810114 1.9214718 1.6574271 -4.15661 0.80225056 -0.73442346 -0.4460299 4.9564123 -1.1033996 -0.8948761 -1.6501447 -3.5160484 -0.7602717 1.774977 0.5169236 0.8706857 -1.0133247 0.50049305 -5.628302 1.2750437 0.99929786 1.5577065 -0.40079287 0.64663297 -1.4674261 4.0395246 1.3735306 -1.968446 5.573757 2.0778553 1.1284847 2.9792 1.4697683 -1.6864839 3.0246465 0.26375866 -2.1791885 0.7258633 -5.1932826 -1.4705656 -2.2653656 -3.8338838 1.4752892 3.778113 -2.2795887 0.8854565 -1.0789495 1.018479 4.7199016 0.5808143 -0.16187862 -1.847745 1.0006514 -2.818498 -0.34460336 0.63823044 -1.2085433 1.6248615 -3.7158837 -0.3926991 -0.1935556 -2.189379 -1.6409084 2.7046475 -1.5590725 -1.7910292 3.3321695 -0.46689802 2.9578953 3.2492414 -0.41206396 -1.5789164 1.1206334 1.6606779 -2.7039313 -0.022346608 -2.5401552 -0.07361044 -0.89192903 -3.69626 0.098446175 -2.876437 -1.4894346 -1.2288816 1.8906777 0.27160868 2.2246666 0.31376636 -1.1305243 1.3555018 5.1259975 4.363237 -3.4591625 2.3244326 4.3786745 1.0899882 -0.6829188 -2.879658 -5.671184 -3.6649415 2.2381225 2.6114526 -0.46970966 3.4235628 -0.88738 0.9309705 0.39591914 0.5508082 0.88522923 2.898475 -0.7479978 1.9181795 -1.1065596 0.6749056 1.9242617 1.3524898 1.1755373	Phenyl isothiocyanate is an isothiocyanate having a phenyl group attached to the nitrogen; used for amino acid sequencing in the Edman degradation. It has a role as an allergen and a reagent.
70698305	-4.400099 11.461739 4.5023184 -3.3759098 -3.8749275 -26.78235 2.4836588 -0.7121466 13.4215975 6.1879644 2.226162 -7.1240277 -10.759769 4.931219 4.481501 -0.940421 7.7299533 -10.743713 -30.794867 15.751745 -8.385613 -24.71791 -15.985419 -8.152366 -9.748714 4.2030454 6.848529 10.017298 1.7125592 -10.992349 4.536575 -6.87953 2.4660425 13.375704 20.47165 3.5382032 -7.2105265 14.49335 1.6044914 1.6215732 -14.677902 8.318378 1.4615848 -0.089303255 -6.249388 0.07407333 -1.1941559 10.355162 -6.001062 26.215118 12.594497 -3.2677965 13.15209 5.2284303 18.412619 2.0775273 -2.420367 17.00535 -4.1352615 -4.1039724 9.705501 -11.212609 4.4099054 12.027092 -10.4740715 -0.32842505 10.240304 4.8187757 -0.30158186 -8.82525 1.8969436 6.783438 -17.322323 3.5673501 -0.35081226 -6.859232 -21.076328 13.801081 1.6701715 4.97017 -15.194669 -11.782379 -6.959423 5.635912 9.140216 -7.0616083 11.433353 4.551091 13.702844 -2.251574 -1.3785622 -1.1841338 -0.2881668 8.269245 -2.9077816 0.8155133 12.3703375 2.2452884 -3.688426 -5.929558 14.359794 -2.301598 -19.532055 -4.3167753 10.892308 2.3410661 -6.092966 3.4489305 1.5216156 9.64527 -10.440761 4.6072454 1.6134515 -1.7841194 20.028376 -12.68932 -6.2008348 9.355691 13.88191 11.069155 9.19082 4.8081493 -15.4419155 -5.459901 11.240904 -22.745186 20.808174 15.440242 -15.638178 11.888595 0.62603366 10.04891 -22.099947 21.790138 29.441088 2.2324011 4.100568 -3.7281144 27.77735 17.354235 -8.849413 -1.7136602 3.2937899 8.50938 28.28699 -16.203074 -10.092711 21.829592 -14.306559 1.7015821 6.8685513 7.2319536 -16.768686 6.518199 4.4429383 6.5170608 25.544666 14.704693 26.206545 -7.166344 -24.946728 -1.1558797 -13.438519 -1.9768242 5.5005875 -4.735781 35.929634 9.601387 -16.764273 1.2468171 9.787778 14.7861185 13.251568 -3.3445916 -5.563013 1.4877963 24.32365 22.010181 -6.262166 -4.0543184 -12.502044 -0.113326974 -15.656942 4.443002 3.296059 -1.6816319 1.4899876 -7.6771617 6.90589 0.38525704 12.181685 8.655896 5.637898 5.1966276 2.812039 10.251908 7.280019 3.1063461 4.3930006 1.7066177 -0.9435907 0.0077591967 7.9640307 16.782337 7.3724136 -1.7978607 1.0551438 -1.2778037 1.4638451 9.564296 6.621328 -2.722148 -8.505411 -2.741707 -3.4149106 11.18344 -5.7956767 -1.8505646 9.326351 -5.5307665 -0.7445674 2.185338 -4.1973543 15.227933 -10.550423 -10.609281 -12.185983 8.499218 1.4807414 9.443362 0.9402073 4.178836 1.1333148 0.45944813 0.12115318 0.055312857 11.810449 0.4158303 -19.929676 -11.88228 -1.8755966 -0.21131948 -1.8782091 -3.741835 12.001671 0.5147431 0.24088658 -7.85615 -5.996046 -1.6595362 8.261159 5.358246 -7.4959645 9.383132 6.4022827 9.061679 2.4841146 -17.075325 -7.02201 4.7324715 -8.076656 -9.687209 2.9055898 -1.2467626 2.4013255 -4.1816077 9.999537 7.1103396 15.233118 -6.141471 2.4360604 2.118529 -0.5331758 2.6364055 20.16646 18.827772 -4.158411 -8.97007 8.033554 8.485762 -1.9489801 -0.31767428 4.5986876 1.5652215 13.690329 -11.609238 -8.429249 -2.7435791 16.043425 3.4950182 11.28945 -12.999856 26.225914 -5.39509 2.7149642 -24.7325 -4.705706 -5.5381374 12.832899 8.026332	Beta-NeupNAc-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino trisaccharide consisting of an N-acetyl-beta-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
134814702	3.624629 3.2399993 -2.019218 -2.1827126 -3.2437587 -3.701504 -4.3501034 -0.2255363 1.650104 7.457599 2.576786 -1.117544 -0.9809498 7.862545 2.7137506 2.041472 7.7708516 -2.8481753 -4.655922 4.043052 -3.287663 -7.442766 -7.685252 -1.2372994 -4.962926 0.37241447 1.1385179 8.388174 0.113113105 -3.6244519 0.12759054 1.1710018 -1.2991772 2.5199301 6.8508577 -0.83038867 -1.4409477 3.777643 -3.786937 -0.67980254 -3.0622 2.7672977 8.259946 0.45625162 0.8284895 -2.8691907 1.2238744 -1.9476876 -1.5836438 4.2621856 4.535018 -4.568438 5.3143587 -1.1631422 3.6904986 4.3971243 -0.5124445 4.781258 -0.90873694 0.24153607 4.787998 -2.2367363 -3.2159476 7.6504173 -2.971524 -1.2232395 0.36442173 1.9227242 1.0063939 -1.4927063 -1.0575578 3.2286563 -5.109454 -0.28684622 2.4183047 -3.6240528 -4.313883 4.529925 3.0545778 2.4001117 -4.2748013 -0.52691585 0.2381943 5.2286134 2.274211 -4.0689826 2.9781895 -4.050946 7.900702 -2.7756715 0.8574544 0.8842796 -1.5933881 3.2206364 -2.6586483 2.2048504 -0.2010402 -0.40185454 -2.2962978 -2.1394243 2.256232 -6.570357 -5.701547 -0.78400457 4.1037326 2.3870227 -5.8377714 -4.9590526 -2.2111058 5.053965 -5.2031846 1.0728194 1.8386221 0.60155594 3.6065962 -5.2722325 0.03724017 -0.05928535 4.4911385 4.1556973 1.9938623 2.0549717 -0.8390554 -0.9659189 5.2044916 -7.3385153 6.0546002 2.0916843 -3.9633405 5.282929 2.4533067 2.0283387 -7.9343596 3.8350027 7.2214556 1.6630342 1.7861575 1.8557706 6.125901 6.1838784 -3.9923897 -0.04033398 -0.15390308 3.8015232 1.6662894 -4.9624557 -3.5190568 3.3048656 -5.156844 1.6592156 -2.3495061 -1.1316025 -4.307382 2.0223308 3.2605228 -2.389517 4.2357335 4.401426 4.192019 -2.7859707 -5.2432804 1.299957 -3.6831925 -2.5426526 -6.2672873 -0.822695 4.4134464 2.5925927 -4.9731417 -1.3167557 0.3322906 2.6403177 0.54596025 2.019416 -1.0746776 -1.9312512 0.7800036 6.1457076 0.21799438 2.4172642 -0.97170997 3.2313728 -3.9019184 -0.95156217 3.22414 -1.676297 -4.8436136 0.21039604 0.96857405 1.1442009 5.099259 4.126906 3.1573315 -2.6730504 1.0859305 1.3420687 4.4054084 -0.13603787 1.6290767 2.905395 2.4657288 -1.4375448 4.149457 4.6949663 1.5228947 2.1294558 1.421279 -1.1008364 1.5503439 3.734777 0.9767778 0.4444373 -3.341742 -2.9011853 1.396119 2.4969213 0.73154914 -2.4469697 -0.70163816 -0.75492376 2.6279967 -1.1018609 -1.2678852 1.1312101 -2.0174756 -4.0649843 -2.3564124 1.9744087 0.40372452 2.9144754 0.09528823 -0.2574052 3.9419572 -2.9591494 1.6123171 2.808388 1.7943674 -0.1957773 -1.356967 -6.1637506 -2.0453885 0.12492019 -1.9418814 -0.032829016 -2.9979835 -0.45158485 0.18342304 2.2202823 -0.42959672 -4.3098326 1.1591072 1.8165653 -1.533247 1.1059136 1.4155927 3.5822752 4.0202513 -3.8733137 1.3460928 1.2030245 -5.2405543 0.54289645 -4.194321 -2.1122077 -5.523461 -2.0208428 2.0388396 -0.8016961 3.1342077 -1.033838 -2.0775354 0.007109523 -1.6652306 4.467302 2.8677106 -2.899265 -1.1167125 -1.067767 -1.3501683 -3.1399078 -7.3461323 -1.1030113 -0.5857847 1.1192913 -0.27237666 -6.6560073 -6.0914984 -0.7344711 5.5482206 2.6711957 1.3885981 -2.1036358 7.5781894 2.1160977 -3.4116094 -7.3659153 1.900587 -1.363348 0.61250275 3.4179442	2beta-hydroxy-5-epi-aristolochene is an eremorphilane sesquiterpenoid that is (+)-5-epi-aristolochene in which the pro-R hydrogen at position 2 has been replaced by a hydroxy group. It is a carbobicyclic compound, an eremophilane sesquiterpenoid, a member of octahydronaphthalenes, a secondary alcohol and a homoallylic alcohol. It derives from a (+)-5-epi-aristolochene.
119052	3.3719375 7.717498 -3.4789834 -0.73126864 -4.4707265 -4.409313 -8.451397 0.1574389 3.5726027 5.202415 4.9527206 -4.2926683 -3.0445044 13.332572 0.24816142 -0.5153103 11.582558 0.9611296 -9.440943 4.4223123 -2.4743936 -8.510025 -11.261725 1.5607085 -6.6044006 -2.002807 -1.906172 10.783889 0.3071499 -3.0811026 3.6233351 -3.6214976 0.26795363 4.843052 8.345782 -1.4295061 0.5904373 4.729895 -4.979555 -2.9899395 -5.3333473 3.4263802 9.676727 -2.0243807 -0.7025095 -6.708049 2.0990977 -3.9244103 -1.8074335 0.72743124 7.6525145 -4.6032653 4.940089 0.7583923 -0.674759 7.2770104 -3.55251 3.5864425 -2.3677871 -0.38562727 7.4949036 -5.3409257 -5.5761976 11.585161 -1.423413 -2.2725801 4.9258575 5.2971478 1.5306231 0.037035868 -3.3140342 -1.6961046 -2.0213609 -0.3949208 5.5126224 -2.3623362 -0.6605228 12.706337 5.9094167 6.5006485 -3.6909473 -2.6300704 3.0647247 8.213012 1.6553845 -7.201756 5.177629 -4.953535 13.051451 -6.542651 0.026694411 0.013287723 -3.603249 -0.65751046 -8.19222 4.5633907 -0.17372236 1.9061738 -3.0926805 -1.0470994 2.7636871 -8.694241 -9.283196 -0.3690059 7.1042047 5.4047484 -0.9339508 -5.3937006 -3.516535 4.9322786 -3.832111 2.363313 3.173114 -1.08531 10.4417 -4.1785526 -3.9733455 -3.4262884 8.260004 5.2348337 0.3796723 1.2620575 -4.915251 -0.12528715 7.317855 -10.68961 8.730205 3.5580947 -1.99592 7.7887793 0.6611792 1.4240353 -10.040252 3.3150182 14.465966 3.481377 5.290782 3.7615867 5.860181 7.6438007 -0.061735846 -2.1911001 1.124067 3.6099381 2.0721133 -2.6045337 -5.412782 6.300931 -6.662005 -3.5708766 -0.67671657 -0.9438881 -8.807255 3.2969189 2.4689689 -1.3621795 5.8486257 4.067643 3.3774638 -3.7572992 -5.2553687 1.4390105 -5.662111 -3.8187046 -4.438879 -2.097395 12.774158 2.9073405 -6.366708 -5.8043795 -0.65463686 3.7075434 4.004166 -2.2226672 -3.09572 -1.8942803 0.09136803 4.611855 -0.45380044 6.460835 -3.3608096 3.3230739 -8.157687 -2.619793 3.9465058 -1.7016162 -5.178917 3.8549225 3.573985 0.74412394 7.450528 2.1260672 2.0999646 -1.4515672 0.5996609 0.93207896 7.3308554 -2.0769024 2.2715476 5.102953 3.2524292 -2.619921 2.047051 8.833258 4.842786 3.212403 4.610076 -4.321576 3.6292994 5.0167203 4.153204 -1.0095242 -1.8887249 -7.034734 1.4105862 1.7274652 2.253149 -3.258643 -2.4807222 1.5587641 5.0793657 -7.2763166 -2.0371692 -1.8737708 -2.236676 -6.7106752 -1.4173896 -3.370153 1.1095818 1.4986658 0.6246071 -1.4957669 7.973067 -1.7652738 2.662065 2.6870828 0.9149209 1.3740829 -2.464878 -7.963908 -3.4989219 -6.8086033 -9.931524 1.4805517 -1.9364707 -4.4997125 2.040522 3.3698893 -4.828892 -7.1510153 6.6997414 4.5137143 0.17355084 3.176365 -0.02664861 5.461967 5.4317145 -3.5891955 -0.6756449 -2.243906 -6.3837585 -2.286328 -3.9110613 0.21966231 -6.3995237 -4.914001 -0.1754373 -1.0407674 3.3723583 0.38152823 0.96094334 -2.1185794 -2.6597385 7.659686 6.890181 -2.3637068 -0.4644307 4.274853 -4.8534994 -3.483051 -14.616409 -2.6181636 -4.689746 5.5734425 1.705663 -6.3211827 -11.036758 -0.46888018 6.9892335 2.0000544 2.0329597 -1.7988507 14.398503 1.5926248 -0.18857723 -11.590018 3.3355336 -4.864492 0.066596635 8.100142	Jacozine is a pyrrolizine alkaloid that is seneciphylline in which the exocyclic double bond has been converted to the corresponding epoxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a spiro-epoxide, a tertiary alcohol and a tertiary amino compound. It derives from a seneciphylline.
10130039	0.8365189 -0.43901816 2.1698895 -0.951588 -1.871865 0.5819055 0.58750874 1.7391956 -1.6549395 3.7070065 2.236116 -1.953258 0.9680648 1.3015684 -0.0020406097 -1.5498668 3.263943 -0.20980212 -3.0798094 0.55278885 -2.9893804 -1.4990736 -0.70042735 -4.2478523 -2.370792 0.5473503 0.63571966 4.01039 -1.737478 -2.324166 -0.37507316 -0.12833622 0.34504578 2.9509413 2.7385554 0.6756928 0.93202007 2.8419971 -0.9235027 1.5835327 -0.8121044 -1.879252 0.31324297 -1.2376444 -2.2348702 0.78808296 1.3332043 0.56481665 0.20598106 1.8137068 0.89436495 0.24051008 1.5949974 0.55102885 0.6880808 0.78160274 0.76053107 -0.8773015 -0.36012638 -2.0311854 0.42058516 -2.6066296 2.0744927 4.250838 0.996534 -0.22243783 0.3681416 -1.3107903 1.350492 -0.09723982 -0.67147565 0.2646394 -3.2820807 1.8350415 -0.40341654 0.17702405 -0.6772551 2.1863713 0.47181672 -1.0401243 -0.9513948 0.9820084 0.20947759 2.400112 0.5743422 -0.2938382 1.9163107 0.6895917 3.587554 -0.36698216 0.23966183 0.65659595 0.9946087 -0.07945256 0.3137288 0.8723749 1.1896942 0.386367 2.2602673 2.0977702 1.4849694 2.0404284 -0.30988368 0.7823074 -2.3254986 1.2501037 0.7859953 2.837496 0.55878115 3.7045965 -1.690271 0.042792276 -2.9171205 -2.7237625 -1.3368628 -0.29634768 -0.45858583 0.8620724 1.1046698 2.8037791 1.8398434 0.941499 -0.86560804 0.1747012 -1.0210818 -2.9773266 2.4098642 2.2261722 0.15898493 3.47152 3.156974 -2.394149 -2.9228752 1.7476363 1.7297806 0.30319607 0.35896832 1.4917172 4.366258 0.67066616 -4.161022 0.9943273 1.3020457 2.3215594 3.3474977 -4.8079047 -2.6790652 2.87917 -3.1145525 2.4711595 0.19769424 -1.3113222 -2.8253024 2.8101346 -1.1334883 0.51478094 1.1921693 3.1366541 4.1120915 -0.31729376 -2.0192027 0.4052069 -2.4375405 -2.2526443 0.17822775 -0.021912143 2.9321527 3.2356374 -1.6646165 0.8855745 2.1292045 3.4007387 -0.5222288 0.5757567 -0.53707504 -1.1118612 4.20331 2.8458202 -2.56806 -1.9774058 1.4152077 -1.2928749 -0.7626553 0.6594675 1.9988624 0.36520517 -0.14501092 0.75947547 0.37094492 0.5910627 1.1448591 3.4919488 -0.47045767 0.21596402 1.7542255 1.9998118 0.7188108 -0.19463448 1.0738 1.6453855 -0.45315585 -0.80515033 1.9847683 2.2138155 -0.7606128 -0.7029918 -1.0888693 -1.4448694 -0.0923221 0.40763974 -0.24057963 0.960425 0.6285448 -1.3516942 1.165733 1.2438219 -1.7675864 0.9850825 2.4429922 0.28451675 0.317814 0.5612833 -1.5085595 1.5192254 -5.2352805 -0.82631737 -2.3270705 0.8633372 0.6079879 0.53902876 0.4033426 0.9906503 -0.12227572 -1.3098872 0.20110467 0.31833434 2.196054 0.24578343 -1.044279 -0.79122967 0.49981683 -0.844022 0.7337523 -1.2552197 1.3225915 1.4505799 1.1281497 -0.76677424 -2.397728 0.5016581 1.622996 2.2248201 2.4886212 1.9906439 -0.100470886 -1.107406 1.1424323 -2.8758082 -1.5549179 -0.64066756 -0.1498073 -0.38271064 -1.8343126 -2.373024 1.8025821 0.26682544 2.7692351 -0.85911375 2.7121692 -0.4620048 -0.8952573 -1.1411995 1.6607977 0.8439662 2.8109162 0.8995184 -1.6320871 0.34100196 0.651348 -0.9470761 -2.5717514 -0.36359245 -3.6768548 -1.013597 3.1592925 -0.62352455 -1.002826 -1.2758389 2.279459 2.7704742 2.9536297 1.024229 3.4423122 -1.6983774 0.30820054 -4.0302305 -0.001885429 2.956279 1.9855624 1.4527812	3-methyl-3-sulfanylhexan-1-ol is a primary alcohol that is hexan-1-ol which is substituted by a methyl group and a thiol group at position 3. It is the odor component of human axilla sweat and the major species at pH 7.3. It has a role as a human metabolite. It is a thiol, a primary alcohol and a volatile organic compound. It derives from a hexan-1-ol.
1051	0.7886107 6.858122 -1.7622797 -1.2804011 0.010089833 -3.788581 -2.4514747 4.3577514 1.0122089 2.7141678 5.338415 -4.6560173 1.3703996 8.964196 2.3527427 -1.8759089 4.9292817 0.5512526 -9.966887 4.12433 -3.6680014 -4.418712 -3.4818163 -2.8248396 -4.699815 -0.3418679 0.62688214 6.976557 -2.9392476 -1.7424582 -0.051807754 0.75205445 3.12977 3.040481 4.860365 4.377444 3.0665233 2.9173803 -0.57798374 -1.1202418 -1.8333889 0.53675795 -0.9539097 -4.1164174 -3.7320554 0.39315736 5.7206726 -3.0773277 0.7083393 0.9554769 4.6363206 -1.5265193 3.312146 3.3444777 2.358768 -0.32641995 -2.5499837 -2.8744206 -4.1262236 -3.0278885 -0.6789472 -2.658012 1.8715982 4.4239516 -1.7939254 1.3617448 -0.23413028 1.7246363 2.0415878 0.7826615 0.99184024 1.848254 -4.603484 0.0054174215 -0.9552599 0.76373553 -5.3902 5.0789185 4.310989 4.8449674 -0.41296983 -2.8938234 0.9529271 -0.10806097 -2.1545048 0.11875436 2.4418201 -0.13561693 5.6462083 -2.9448636 -3.6942897 -1.1493415 2.4193788 -0.895915 -1.2146765 1.4975741 4.128234 0.020490505 -0.64695096 -0.0049233176 2.809896 -2.1186426 -5.6939945 -2.5801697 0.1710161 -1.352689 1.5063139 -1.2531859 2.955757 1.0323503 -3.8923085 -1.1488239 -2.792501 -2.1025136 3.469474 -2.055349 0.75212264 -0.060178578 2.3875356 4.4340363 4.2912693 0.38317892 -7.1054425 -0.57414764 3.6920753 -5.084588 6.965161 2.6780195 -0.82962364 3.058722 3.89252 1.7463961 -6.1261897 2.7735848 7.7426157 1.4321784 2.8832102 -2.023732 6.841717 6.0836043 -0.7194067 -0.43472877 -2.2070339 4.095601 5.8858595 -7.3595667 -1.5493171 5.002912 -6.8436136 1.0164583 5.770533 -0.5456978 -10.662916 -0.14487495 -1.5612653 1.8801823 5.456826 4.5010695 3.9769533 -4.497684 -3.6273913 2.6528366 -4.8672338 -2.220752 3.2061393 -3.9007347 7.380973 2.2506683 -1.5978546 -1.547896 0.6469711 2.3678744 5.5271096 -2.5331128 -0.7955683 -1.7972902 4.552817 1.2133015 1.4716967 0.33414212 1.559962 -1.7317485 -2.7794974 -2.7351594 4.1507683 -2.0029132 -1.0786642 0.6747454 0.20012546 -0.60287815 5.0986204 3.3037164 1.6753277 -1.5068244 -1.7687497 1.0216619 0.056314826 -3.4161613 -1.9874085 -1.0386109 -1.4253198 -4.3072553 3.6226177 3.1159122 0.536783 3.1740327 0.22014159 -0.40090737 6.131895 4.2889714 0.70047873 3.5729809 1.269685 0.9416575 0.35895365 -0.08517656 0.12229693 4.146211 3.1545916 -1.2568706 -1.8233836 -3.929492 -3.718926 2.258277 -3.5293753 -1.9791873 2.5850248 -2.1870105 0.056257434 -3.4504879 0.05171606 4.3543487 -0.21102166 -0.9707692 -1.0294628 -0.37838092 1.0884691 -1.8827528 0.5722134 -0.36522323 0.11585046 -2.726363 -1.5597796 -1.5760003 4.253969 -0.23439126 0.1515173 0.7034773 0.71096617 0.68095183 0.7276047 2.0473785 2.4515386 -0.43422273 -1.661659 -0.6520963 1.614238 -5.9613185 0.2886176 -1.7775235 -0.7196795 -3.570362 -2.506834 0.68295777 -1.6761041 -0.14244804 1.5350282 0.121613726 -0.40793282 0.95392084 1.0588168 1.708221 2.7453675 0.57399297 5.5423565 0.18042731 1.7663578 -1.1902384 0.72532266 -0.009761857 -2.5665429 -2.8726728 -5.114873 2.4802365 3.3786845 -5.1334076 2.3193424 -0.5474584 2.2699564 -0.8062316 1.4638703 -0.8214929 3.3013859 -1.6973729 0.74763393 -1.8039516 -1.2016633 2.7030241 1.18705 2.193232	Pyridoxal 5'-phosphate is the monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal. It has a role as a coenzyme, a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite, an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor and a cofactor. It is a vitamin B6 phosphate, a member of methylpyridines, a monohydroxypyridine and a pyridinecarbaldehyde. It derives from a pyridoxal. It is a conjugate acid of a pyridoxal 5'-phosphate(2-).
167782	-1.7243748 1.8770025 -0.9309824 -2.5797303 0.34454268 -4.4469223 0.37751105 3.6871712 -2.8375185 2.8464253 0.55900884 -4.302619 0.49228445 -2.8603692 0.118966155 -3.4835389 2.3529239 -1.0274882 -6.154468 3.767928 -2.8939996 -4.240709 -2.4768333 -7.7552996 -0.42315692 4.460852 2.2634356 3.7683663 -2.0066643 -6.6446686 -1.8785825 -0.96923596 0.12550826 5.5901003 0.8966866 4.625726 -1.3377824 9.404371 0.7479411 5.8303027 -4.764447 -0.6140517 -1.528942 -1.7734836 -4.9525084 2.4693208 0.70578456 -0.77701026 -1.8512781 3.9233503 2.727359 0.7433071 1.5378196 5.1361866 2.9252634 -0.68964833 2.8542135 0.4039222 -0.27259463 -2.7078729 0.24907315 -2.8209658 3.6466582 4.4691854 -2.1155283 0.61366636 2.5145257 0.58954906 0.85251373 0.3104602 2.8570247 1.5581777 -4.3647294 2.2450454 -1.845678 -1.9238437 -1.3168845 0.7534798 3.3038163 2.1696322 -2.976696 -4.3755875 -2.9020638 2.993703 2.5560694 -2.5921628 -1.041158 4.9169874 3.3762393 -0.8984434 -1.0165898 2.1270094 0.58636475 2.7357054 -0.6721117 0.68865967 0.055136025 -3.1915476 1.1140234 0.97563046 1.3952285 -1.323839 -4.4088044 -2.438999 -3.044563 0.41471168 -1.8782476 0.049811766 -0.15607396 4.426048 -3.5468097 0.61721635 -5.24365 -2.1724417 1.0334103 -1.6202763 0.53271675 4.320331 -1.967021 5.6380415 2.9879072 0.8846747 -3.207296 -1.8703439 1.0357536 -5.184997 4.8614674 4.0702796 -2.0025175 3.6132631 5.625746 -1.6874106 -4.292711 3.3431427 5.6726923 0.6412496 -0.5089519 0.08329925 11.228565 1.4052386 -3.7042558 -0.69556504 0.38923204 3.125063 4.707363 -7.735056 -2.4467993 4.2610364 -3.095599 1.9415678 2.669452 -2.072871 -4.3063726 1.484832 -1.5347404 0.7112442 7.212703 3.3410819 6.355175 -1.1907403 -7.8929563 -0.11817329 -3.6454036 -2.9003792 2.1598678 -3.6700852 7.4499946 4.6142755 -3.47122 2.4816365 0.9946333 0.63727903 4.2706394 1.5615125 0.3892972 -1.0107788 8.940346 5.7102304 -7.474898 -3.6980464 3.6475344 -2.849853 -6.009307 1.9812602 4.2226133 2.9937387 -3.2746644 2.077404 1.1094662 2.3170469 5.7525163 3.6598444 0.4513837 0.32897025 -1.6971349 1.3562803 4.2070503 3.0901766 2.0244527 -1.3642131 -4.8027496 -1.5986574 0.6974553 4.15995 -0.7922258 -3.0917432 2.8924563 2.421195 0.1389076 3.1733742 0.08688195 3.645788 2.4715118 -3.5692773 5.8753223 -1.0435742 -5.593565 -1.6052765 4.1725307 0.013986096 -1.4538807 3.5279317 -4.0313754 5.321224 -5.6796002 -0.63705677 -0.20756933 4.4783764 -1.6733067 0.08151093 0.939951 1.2218411 -5.246127 -2.6354392 1.030564 3.0904107 2.6453838 0.3906302 -2.8100433 0.53053844 1.8776348 1.284197 -2.218834 1.2444012 1.2308316 -4.6774774 1.5747887 -0.31105614 -3.7183611 0.5479009 7.3394265 -0.03987272 -0.66415036 1.871345 -2.3224847 -2.3536518 5.0526633 -2.9512527 -0.13611203 -3.0070975 3.029699 -5.672263 0.9467604 -0.44770417 0.26548016 2.3350222 3.981403 -1.3445426 3.2233195 -2.5171375 -2.2064252 2.241447 5.9177966 3.7111757 5.1596365 1.2964522 -4.812977 -2.1630545 -1.754561 -1.6684427 -4.7762337 -0.49461913 1.9045725 -2.6330235 2.9162836 -0.8793837 2.8495345 0.10378772 3.3426232 -1.7850711 6.183761 -3.1230361 4.2605195 -1.2749916 0.24920548 -6.109734 1.6856587 0.7886432 7.2956595 3.5321193	Ethylenediaminetriacetic acid is an ethylenediamine derivative in which three of the four amine protons of ethylenediamine are replaced by carboxymethyl groups. It has a role as a chelator and a bacterial xenobiotic metabolite. It is an ethylenediamine derivative, a polyamino carboxylic acid, a tricarboxylic acid and a glycine derivative. It is a conjugate acid of an ethylenediaminetriacetate(2-).
86289825	1.1029924 4.54733 0.54352134 -6.7679996 0.46350938 -10.357993 -0.9436246 5.0318055 -0.65783423 3.452449 2.648784 -9.639111 -3.8006463 1.7035829 -0.49768335 -1.4950162 0.3441247 0.56419086 -16.4096 4.5477905 -8.549474 -9.982573 -3.1348298 -12.242488 -5.6267476 6.333493 1.219703 11.146862 -3.665688 -5.964014 2.342308 -4.503352 -0.7447922 8.382527 12.191798 5.5299134 -6.076344 13.897602 -4.0737634 5.579005 -6.693166 -4.6893415 -0.6959944 -1.4703538 -9.293467 -1.4219781 -1.7540414 3.729662 0.44471353 12.417379 7.437562 0.92171824 7.295979 3.219008 7.9888926 -4.841085 1.6225835 3.3366084 -0.33969048 -3.1323497 -0.60268784 -11.44979 3.1266236 13.705272 1.5614072 -0.40168032 2.1081152 1.5923378 2.4708343 -4.880231 -0.1833207 2.2653086 -8.600281 7.104794 -1.9432187 -1.8193363 -6.447297 9.031128 1.8637376 4.510857 -11.318579 -3.6464818 -0.6128482 6.8784256 4.537467 -4.883628 5.10427 2.8865988 13.363809 -5.3053184 0.035888016 4.001906 3.7003062 0.026208907 -0.5868531 -0.35876614 1.2669891 -0.40519303 3.4535077 3.3629491 7.4605155 2.2876594 -7.82709 -3.1670911 -2.1798143 5.5190916 -2.8927832 1.6774484 0.8659662 9.298904 -7.349579 3.5830534 -5.2880096 -1.0293853 5.9113646 -5.283735 -1.482914 5.915407 7.555417 9.28597 10.399568 4.5808578 -9.5245495 -1.6818864 3.2008526 -16.936157 11.568332 11.608443 -6.5096617 4.8317003 9.52132 -4.0092783 -9.471658 8.069603 11.575137 -1.8719493 4.2344704 2.8996427 16.129587 3.233615 -8.770476 0.12230411 -0.3971938 5.9655967 14.60184 -13.84856 -6.837441 13.466124 -10.364601 2.1060183 5.018098 0.7268039 -10.01205 4.0813265 -3.892088 4.3647237 11.557357 11.53463 16.195084 -2.8640518 -13.9969 1.6500553 -6.9770036 -6.7195272 4.538144 -0.6853812 14.313502 10.460268 -6.7749333 4.755645 4.525399 11.064616 1.1162353 0.5382832 -3.1640503 -1.5558772 15.182623 8.787312 -11.470247 -11.84409 -0.43787277 0.55362034 -8.150005 2.04528 7.066034 3.4480963 -2.5478601 -1.8044311 5.8911943 8.244153 5.9416842 12.897467 -1.5738024 -0.7640759 -0.109617285 3.5340438 1.9457077 5.9372005 5.533508 2.2860603 -5.184494 0.5326641 5.114758 7.787974 3.8261957 -6.1703715 0.3892175 -0.7750818 0.7901491 3.1255667 -0.11201058 -1.8908072 -0.778381 -7.9759216 -1.7417336 1.8837873 -5.5287924 -1.8519403 7.1819835 -5.0059624 -3.5206802 4.013133 -3.8269138 6.9196935 -16.353619 -1.2083213 -8.210825 3.083562 -4.6646647 7.666774 1.4619532 2.6417937 -3.9454665 -3.1010628 0.8086557 0.01390853 12.744342 0.78312874 -7.494758 -2.3750012 -2.8334053 -2.1670957 1.6412568 -1.6394876 7.0607643 3.2758508 0.78394896 -3.6263437 -5.3208714 1.9689819 7.8170056 0.80149895 -3.3526871 4.5096703 1.8376603 0.19007519 6.709163 -9.9657135 -6.142622 0.2901886 -2.1259844 -5.8437657 -0.02572244 -2.797112 4.7704315 0.18876642 3.647829 -5.35142 8.854719 -2.982574 -3.6707542 -3.3922052 0.85154235 1.1391963 7.391286 11.33347 -3.4707484 -6.393998 4.9302697 -2.6735713 -5.5243587 -2.3557196 0.14485589 -0.6346258 8.44604 -1.3437141 -2.4648547 -1.9359561 8.966558 3.6982114 6.7746816 -1.7074683 11.604823 -3.8611045 0.8622407 -14.517301 2.890844 -1.6906126 5.3528123 6.292233	Bhas#32 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#32 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#32 and a (R,R)-3,17-dihydroxyoctadecanoic acid. It is a conjugate acid of a bhas#32(1-).
46209792	-3.1567976 10.642015 -6.4331903 1.524434 -3.2882123 -9.622924 -9.020654 0.63177174 2.22124 8.366101 0.62936056 -4.777513 0.1908412 18.706753 4.971306 1.1660981 12.629585 1.255337 -17.825096 7.696151 -6.187558 -13.397145 -6.709241 -4.427129 -4.4991055 0.8811052 -0.040203333 12.8523245 -1.52845 -6.7393017 -1.6820357 -4.0596123 3.2267213 7.296764 9.956281 0.42067933 -0.083959624 6.4570684 -8.200205 -0.9379236 -3.195927 4.3696465 9.15062 -7.4903145 -3.399619 -11.000252 4.967425 0.39047894 -0.5372708 9.397577 10.746788 -4.9064407 9.451155 2.3343835 1.6939777 1.9301678 -5.8225183 -1.5081939 -4.8782253 0.541195 1.4078969 -0.17971975 -5.6981134 9.645568 -3.343133 -0.44635737 1.3341565 9.89736 0.9295103 -2.4518378 -3.3299625 8.683749 -7.925368 -3.200357 3.5942984 -5.9158864 -8.694153 12.697229 9.006123 12.648998 0.38508952 -2.5090919 4.2361803 7.042338 -2.1391242 -3.4512153 8.721315 -6.911532 13.24624 -7.1143913 -0.7525531 -0.7902147 -1.5608947 2.4174588 -5.7803144 4.8757343 0.2996347 4.579553 -8.443199 -4.8155565 -0.20576435 -10.784748 -15.082252 -1.5385336 15.80092 2.4267497 2.4990127 -9.774536 -2.8510861 5.7826195 -5.4798946 -5.242302 -3.0165498 -4.284696 14.179841 -10.36621 6.64064 -1.5734308 7.2629614 10.184452 3.1507318 -0.43162394 -11.240244 -4.1449785 15.057639 -15.862248 14.579585 3.4904573 -2.433259 11.802416 11.399813 0.28411523 -14.146664 5.424616 21.190561 5.8441067 3.2622352 -2.765572 7.3947353 17.316797 -5.9107137 -2.4091911 -2.0323536 7.7166348 13.1071615 -4.0404577 -4.7275233 5.0319963 -14.697298 2.270359 6.510108 -2.6979468 -25.068949 4.34466 0.19439898 -4.939959 14.765664 2.5367675 4.971364 -13.559733 -5.9064875 5.545679 -8.002301 -5.2366104 0.22797097 -5.001595 16.015083 6.9664154 -9.877282 -7.7115803 -3.4348974 5.819664 7.8684273 -2.3080878 0.17701255 -8.449023 2.4406717 7.6373343 -2.5860598 5.691922 4.709795 0.9987615 -9.497377 -5.3152933 7.3316565 -9.604651 -10.8342085 6.343424 3.0430615 -0.59883946 12.318802 4.4514804 1.1798389 -1.8573692 -4.100443 2.0366952 10.029789 -1.0490429 -0.43118104 3.2510414 3.3386626 -15.9370165 7.0522714 9.391063 2.3398545 3.2771914 3.66965 -6.1251516 7.4696856 6.314352 2.9809737 9.844683 1.9158657 -5.987047 6.3097 3.8322117 -2.5636778 2.2495244 -2.2576027 -5.8173485 4.0290017 -13.921117 -3.6967845 -0.018274575 -11.897628 -9.061896 0.8039965 -4.5654 2.6090689 -3.679612 4.044635 7.030336 8.462347 -2.78794 -3.649834 0.3677681 3.5747716 -0.107879266 -0.29434603 -6.5222187 -1.9167739 -8.328328 -8.934615 0.20164198 -0.97382784 -6.8080316 2.492873 1.6117073 -2.5896788 -4.6648607 7.326622 7.8436337 -5.044932 4.6594872 -2.2006087 5.4390316 9.740978 -12.421516 0.9906217 -1.5669328 -7.569686 -3.0513632 -12.166431 -1.0497288 -14.802787 -2.885516 2.8925827 -0.34690186 3.2240865 3.183239 2.687775 -4.094524 -3.8732238 13.719427 10.285848 -6.092291 4.7075934 6.3494964 -0.5151326 -7.14305 -16.604536 -11.102355 -8.064923 8.565086 5.2888956 -12.526983 -5.5966516 0.83623064 13.303631 2.9938138 -2.0375652 -3.2116888 18.575815 0.663385 -1.3096712 -11.741266 7.8688703 -4.827411 0.6537794 9.520767	Cytoglobosin A is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
60151560	-1.0168066 8.398169 -2.4839966 -5.77669 2.9789815 -6.6392517 -9.641804 4.6644707 -7.477795 2.9684982 8.966645 -11.51614 2.0933425 12.769706 3.31164 -3.17192 2.427992 1.897098 -13.659779 7.224092 -7.740011 -2.341183 -2.7320638 -11.565079 -1.2832546 1.1956038 -1.5680381 11.774275 -6.5592155 -7.6966105 -1.0429096 -1.3216622 2.783312 6.58568 1.1909707 7.0076747 1.4622688 5.1921716 -1.0712863 1.1983786 -3.1955128 2.9024298 3.7148921 -4.001485 -5.5760584 -3.0608635 10.55432 -4.520272 -0.22847353 4.2640634 9.163868 0.70767087 3.1583095 4.324071 -1.0612342 -3.5758164 -1.6695845 -7.3788447 -5.406371 -1.2420679 -4.1373167 -4.054017 -0.60105675 6.8463297 -1.3999152 3.4451008 -1.3691206 -2.504923 -1.3948265 4.351885 1.7120917 2.079498 -2.2847307 2.597103 -4.0388117 -0.3791518 -5.478005 7.4884844 6.436535 7.3856225 -0.27383587 -3.6958823 3.1089132 0.8450422 -2.1458445 -2.2524853 2.3323388 0.5731652 12.038565 -3.8598382 -3.3852904 -6.47172 1.3644954 0.9211441 2.0094879 2.6883554 0.58982074 -1.6370677 -5.415421 2.5996754 -2.331544 -2.4531403 -6.363566 -3.644476 1.7118939 2.3944023 1.5077068 -4.265578 0.037186682 7.4158254 -4.48597 -6.399231 -9.265691 -3.6404521 6.409419 -4.5603 4.9351435 3.433423 2.398019 7.510448 2.1747985 0.12167585 -7.404799 -0.71807826 8.623406 -9.92027 9.160199 10.116736 0.83236784 2.4939232 9.927326 0.65965104 -10.6225395 5.3008976 8.415071 4.58855 -3.2583797 -2.4718866 6.232166 4.777018 -3.3483868 1.3640724 -0.23726767 5.2438865 15.1117325 -11.3447 -2.448894 5.716627 -8.295293 4.4373717 10.208942 -5.4185905 -13.415154 2.276034 -3.129265 0.23269644 4.378643 4.564725 4.821415 -8.561879 -5.3081627 -0.71460503 -7.493304 -6.1698627 7.688188 -5.5735555 14.601584 7.5077915 -4.5447416 -0.9433603 1.3128315 1.1590655 7.307211 -1.3220816 2.457602 -5.486775 10.813014 1.6989352 -9.865873 -4.0320196 10.046681 -0.89851415 -7.3989186 -1.3487006 6.1327906 2.552922 -7.8986077 3.5372293 -1.1792669 1.1369662 10.412592 0.045515638 -0.50384367 -5.010026 -5.384131 -2.6858602 -0.78068113 0.030837864 0.50203747 -1.7140958 -1.1004173 -10.687727 -0.17825179 2.5556915 0.97959864 1.8656992 -0.6513292 -2.6708226 8.550504 3.4625733 -3.1814013 6.9731364 3.9782264 2.4735577 6.0144305 4.1539626 -5.870816 5.182899 1.1518863 -4.1249332 2.4867482 -9.734464 -10.571602 -2.999691 -13.99567 2.7220604 7.2668805 -3.0782967 0.346121 -2.6003563 3.337634 12.011382 0.54173315 -6.0408735 -2.8534653 0.5335077 0.5285827 1.1186173 0.6515003 0.09814471 2.2473726 -6.0810113 -1.2744023 -1.146661 0.25397435 -5.02462 7.179125 -1.3134103 -6.8216734 4.5508313 2.9533477 7.2102814 7.3697867 -1.2524451 -6.617099 -1.4092624 5.6869345 -6.429654 -1.2942257 -8.473562 0.82957256 -3.5340395 -9.007716 2.0995626 -5.0982294 0.36641917 -0.24953076 -0.08592889 2.596003 4.52972 2.2067554 -3.2429178 2.3661702 9.294348 16.584269 -4.4213095 3.1106493 3.1074538 0.45788395 -1.8774773 -8.884089 -10.695543 -7.103776 8.578794 6.657698 -0.98831 6.1514697 -2.1837664 6.727352 1.0604719 4.761319 3.707342 10.370451 -6.4397564 4.2263646 -6.065539 0.7052016 2.8056953 1.584031 5.206745	Saroglitazar is a monocarboxylic acid that is (2S)-2-ethoxy-3-(p-ethoxyphenyl)propanoic acid in which one of the methyl hydrogens of the p-ethoxy substituent has been replaced by the nitrogen of 2-methyl-5-[4-(methylthio)phenyl]-1H-pyrrole. An agonist at the subtypes alpha and gamma of the peroxisome proliferator-activated receptor (PPAR) with predominant PPARalpha activity, it is used in the treatment of type 2 diabetes. It has a role as a PPARgamma agonist, a hypoglycemic agent and a PPARalpha agonist. It is a member of pyrroles, a monocarboxylic acid, a methyl sulfide and an aromatic ether.
1135	-1.0821574 3.165881 -2.4788308 0.5287984 -0.38039246 -1.9194117 -0.47586945 2.4068627 2.1862552 -1.3008983 1.0632353 -2.5196328 1.5924892 6.077525 0.30786657 -0.14793655 1.3937016 1.242669 -5.9273596 2.289024 -1.598709 -2.5078304 -0.27628088 -1.338742 -0.9325518 -1.3434899 -0.17362548 2.6048605 -0.8926583 -2.31521 -0.50779694 -1.0039845 2.3487105 2.5987842 2.27002 3.4352267 0.5310843 1.0992787 -1.1978129 0.045441937 2.2279804 0.43292075 -0.109310135 -2.9905965 -1.4569314 -0.34528828 1.8495784 0.74645317 1.2076409 0.7760516 2.168418 -0.86050636 0.6951859 2.1482694 -0.6679555 -2.9970796 0.26645496 -3.6720843 -1.9246969 0.04936164 -2.2872477 1.7472655 0.64291644 -0.080374576 -2.5888457 1.2275019 -1.0262946 3.300598 -0.08711336 -0.21426362 0.71059334 1.2830312 -1.0151764 -1.8942664 -0.72125566 -0.6607539 -2.3299506 1.3898698 3.1013904 3.8646288 0.24620646 -1.6909487 2.1350024 2.3286505 -1.9912966 -0.03927306 2.1795352 0.19524843 1.2042574 -2.6106744 -2.012928 0.7506131 0.08664573 0.9277587 -1.1582123 1.9901016 0.14071041 0.22515947 -2.161242 -0.26855454 -2.3416483 -1.990114 -3.579622 -0.89757675 3.4835794 -1.358833 1.8928572 -1.88252 -0.71045655 1.4623883 -0.8693552 -2.737536 -0.9804514 -1.3737577 2.811603 -1.374111 2.8726408 -0.06870884 0.9306907 2.8747857 1.4466147 -0.10595485 -4.1644726 -2.0234418 2.5249612 -2.2821817 3.9028392 0.2800767 1.1662743 3.2142327 3.7539454 -0.3865902 -4.2909074 1.1792988 5.140149 0.6792398 2.4016016 -0.8210559 2.9384727 6.3778677 -0.04790046 -2.1854317 -0.85161805 3.2459745 4.7169385 -0.6436393 -0.60605276 2.488659 -2.7488506 -0.089029275 1.6931311 1.3588728 -8.65703 -0.57409066 -0.26483256 -1.7687863 4.0026927 -0.51002 0.08945267 -3.9881165 -0.2789173 1.6206356 -4.4084945 -1.7271129 2.2556086 -4.1033025 2.9120152 2.2119052 -1.1857 -1.1909753 -1.3418398 -0.5547701 2.6084044 -2.5111585 1.3552814 -1.5090046 1.7165737 1.6673551 0.9909075 1.3831524 2.1304083 -0.6930212 -0.6623545 -0.25138658 2.6777596 -2.7944741 -2.3303308 2.3399038 -0.08975719 -1.3539796 4.3037677 1.7773821 -0.0634745 -1.4573715 -2.6867468 0.79964465 0.9174936 -1.8720447 -1.8267854 -1.1822195 0.4329627 -4.35514 2.0189643 1.2149454 0.07514573 2.4569974 0.95772386 -2.1503894 2.5469275 1.9222732 1.0577186 3.5886407 1.1618464 1.8224431 3.3595803 -0.029978102 -0.10614413 2.1020417 -1.901032 -1.3899395 -0.25623775 -3.4846866 -2.315659 -1.1511378 -3.6744962 -1.8044652 1.6891043 -3.1662874 0.7165806 -3.4141214 -0.6593058 2.6613557 0.2930514 -0.3764373 -1.3622189 -1.2292815 0.27740175 0.3993551 1.6866608 -0.16350843 1.4698472 -3.9911554 -2.8684142 -0.87076455 0.41078013 -1.7221271 2.0137951 0.9154251 -0.48126882 1.5417215 1.9674461 1.8448672 0.14966327 0.9408525 -2.514838 0.64032805 1.4923421 -3.5059128 0.76391625 -1.2672999 -0.29971793 -1.4931123 -3.193136 1.6943065 -3.3992631 0.5874736 0.87302494 -0.23988473 -0.36924833 0.039788395 1.5662448 0.40489173 -0.5834102 2.3109984 2.0780194 -1.1038289 2.7208695 1.0842192 0.3110809 -2.1090827 -2.0906405 -2.3339384 -2.537511 2.2580104 1.8440874 -2.5689385 -0.8006591 1.2487829 2.6925962 -0.6206442 -0.09070104 -0.36953095 3.7256742 -2.327974 -0.27396616 -1.4164762 -0.24099812 -0.08334852 0.029564947 1.0103784	Thymine is a pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine nucleobase and a pyrimidone.
11966208	8.625968 21.599653 3.0577154 -5.927539 5.0659914 -22.440374 -3.842201 14.34765 5.101685 13.720433 14.691088 -13.0173435 -1.9611378 10.896709 4.68967 -6.111934 11.205312 -1.4967102 -30.48766 16.310617 -19.787754 -15.80902 -22.356762 -14.014409 -17.559774 5.7635703 5.0289345 19.242905 -6.0464406 -12.971284 1.0475848 3.0200076 3.4798422 16.084406 21.058432 4.817277 4.9626994 16.247608 0.4908557 1.4997501 -14.68557 3.3174243 -1.1341399 -6.117017 -16.970284 0.25330207 8.839802 -1.3469051 -4.206333 9.231689 20.44433 -1.3215272 9.896575 9.077081 17.050755 -1.5332357 3.1824968 1.5227995 -9.380074 -12.211302 6.5610747 -11.514097 10.365711 16.448822 -6.306381 0.01021095 4.9713335 2.8836195 6.017096 3.3436525 -0.32531834 9.379783 -19.871693 7.451788 0.8740976 0.8872959 -17.558681 11.91382 6.3741875 7.3372746 -10.027977 -10.240938 -1.5708112 10.590917 3.761364 -5.262556 12.621529 4.198277 18.937195 -11.558392 -3.8028393 -4.0996556 4.829838 6.334971 -7.943355 2.014039 12.510241 -4.233852 3.497931 2.4282365 9.97058 5.0559874 -14.01402 -1.8655862 2.7048929 -2.5115414 -1.9644971 -1.7443322 4.0661445 22.521805 -17.79009 -4.3923316 -7.7231817 -0.9279986 15.705211 -5.5379844 -2.707141 1.1137856 13.890497 13.871692 13.811071 -0.6747987 -25.655205 -1.2606118 12.047705 -21.102438 29.7923 13.290151 -3.917621 21.591034 12.36421 3.8745599 -21.434378 21.308681 28.83075 0.96659625 9.401522 0.7232449 25.91647 18.329876 -0.8471774 -5.739036 5.262639 17.837805 24.910511 -20.291752 -8.285335 27.800402 -22.396822 5.252418 14.109755 0.79337114 -22.15613 4.092305 -6.368239 3.9134064 19.939114 19.501453 22.70148 -12.924315 -14.173311 -0.13173813 -25.199121 -9.431449 3.7953868 -13.856735 31.987873 11.141514 -14.316481 -4.498614 3.4995325 8.876571 13.761544 -7.214367 0.7780158 -6.304498 19.867155 9.981508 -1.7234744 -0.983891 2.2322273 -1.9955242 -7.047441 -0.3450271 15.655226 0.7423744 0.41068578 -5.4468083 0.8936785 -2.228463 17.171925 11.151415 7.036115 -6.689491 -6.1678295 8.509423 2.9929338 -4.969712 -3.0010955 -0.8705658 -4.808637 -9.956345 12.801179 17.613005 3.9278572 6.504871 3.0232975 -2.6778889 10.537869 16.805868 6.1430306 3.4969475 -1.6572363 5.4387 3.1841757 12.858025 -5.0226855 5.5046883 10.082161 0.35347587 -0.83286256 -10.733861 -8.023728 5.9273 -12.91037 -12.106473 -6.13317 1.3764015 1.2357938 -1.4692298 -3.4843967 10.179829 -5.0418916 -3.7892 -0.5119596 4.269369 15.519293 -2.800746 -2.0032642 -6.7294583 4.4569674 -1.3138589 -4.123926 -4.3462315 8.436292 -2.853877 2.2702267 -7.2219768 -4.462764 -2.8532 14.6848955 8.419661 7.2859755 1.205786 -3.659375 11.167086 4.749523 -21.83348 -4.169709 -2.9562252 -6.9689937 -7.0636873 -5.793366 -1.5618355 3.0769398 -5.749293 8.043522 2.6162524 10.495092 -4.115705 -0.009514451 6.7402763 11.482572 -2.1031752 24.086727 1.9312851 -5.364862 -15.223049 -2.950903 0.34525543 0.039492473 -8.802668 -8.739927 0.6597466 10.591857 -14.231876 -2.379628 -8.0650835 9.827309 -5.098755 13.244281 -5.9237127 15.998072 -4.7541223 1.3574755 -18.84679 -2.6848547 7.079069 5.0674376 8.451615	Cyclohexane-1-carbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexane-1-carboxylic acid. It derives from a cyclohexanecarboxylic acid. It is a conjugate acid of a cyclohexane-1-carbonyl-CoA(4-).
134716596	-8.2638855 23.492662 13.153037 -1.3825798 2.5943213 -64.02553 7.343427 -1.8958488 39.331448 13.361175 -2.309816 -15.999552 -31.77167 23.038568 17.280396 -8.962995 17.468307 -27.623611 -77.7106 36.57818 -18.625065 -47.88015 -35.53599 -15.601392 -30.04335 7.8499517 7.2926054 19.538258 5.5320196 -18.87102 7.5280375 -5.35602 9.672908 28.125435 55.646885 -0.86017257 -16.315205 32.916027 7.0628242 -0.1938408 -36.2431 12.556721 -6.8424296 3.5417173 -9.324399 -0.0055954754 -3.363287 22.279593 -2.8583016 67.742546 22.729557 -10.167728 32.251865 3.6473083 49.643677 1.2204914 -13.092783 31.053698 -12.468994 -6.350581 13.522097 -23.676466 2.2323081 18.060165 -19.27296 -0.99560165 13.547527 13.590925 -2.6656897 -25.344854 1.9899805 14.776251 -32.037193 15.153535 0.96522653 -21.218067 -54.606636 36.962967 -3.5392842 8.0891 -29.797493 -22.822533 -16.698196 9.1324415 17.50246 -6.75793 29.3205 8.3314295 24.91136 -11.774405 -4.063944 -1.3701649 -1.5038338 9.971785 -5.5841665 -16.647644 27.356323 9.933691 1.2574497 -12.09795 30.950167 -2.9598548 -43.83477 -1.312189 30.13101 14.363831 -2.8446262 4.294636 5.4314294 15.280283 -23.356117 20.741407 13.657036 -6.897689 47.155724 -30.674282 -14.139064 16.228865 33.62213 25.31694 30.69686 11.093432 -37.279816 -11.839225 20.493793 -63.940506 51.826458 25.08908 -40.515713 25.673988 -0.6640711 12.535858 -38.85525 52.59402 68.74288 15.369894 17.317545 -11.160729 47.984943 44.150826 -27.163492 -0.20720157 12.138128 13.19091 70.687874 -23.07478 -25.269012 51.782707 -40.94127 7.489754 29.29576 13.690976 -30.267313 12.385647 -0.9385613 19.530754 58.816853 32.066483 62.802197 -14.22239 -58.536392 3.7944894 -27.38667 -1.296544 19.103405 -8.091 90.46321 24.456863 -34.39821 -0.6542176 26.02928 36.107334 25.901985 -8.026177 -10.334278 2.5304976 40.38094 39.354115 -9.643781 -5.68336 -35.28562 7.770643 -31.739466 0.26249677 3.57261 -12.57589 10.284375 -26.606298 10.834701 -3.7679539 20.771189 17.239733 7.766419 22.13683 3.2576911 23.62555 5.09355 2.8840392 6.786262 7.613026 3.424788 -4.643258 17.841213 43.469463 17.634958 -3.2718155 -8.8772135 2.1742134 -1.9924452 26.2744 6.74139 -8.90294 -25.471203 -13.456899 -17.437786 26.99902 -6.4490623 1.1370685 15.296129 -20.353853 -7.8193893 -4.2020845 -1.0255213 30.280382 -12.866947 -31.600946 -31.643463 9.398888 15.8483095 15.036174 0.717041 8.248886 9.819135 5.175048 -8.177335 4.3526297 36.01367 -2.6710472 -44.754364 -20.101631 -11.114558 -5.20106 -2.0535421 -7.3361645 27.598898 8.415765 5.2007036 -23.519947 -7.9189425 -7.3958225 10.724258 10.63129 -21.03626 18.70378 21.815493 27.97882 -0.2229954 -47.716595 -21.35847 12.809795 -24.10314 -19.99825 8.439347 -3.8939128 6.8389916 -13.680666 22.948282 17.27142 31.595234 -6.198873 3.3564692 1.8076111 3.6424196 2.388663 49.357273 45.485165 -4.8664427 -22.083677 23.576662 20.893904 2.3604639 -10.567794 6.70581 1.0883075 31.568241 -28.674025 -19.401651 -14.026244 39.257305 11.131081 14.43291 -18.802174 55.841488 -4.825382 14.656597 -46.81838 -8.13135 -12.831634 26.25421 12.148789	Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a branched amino octasaccharide comprising a linear hexasaccharide of beta-D-galactose, N-acetyl-beta-D-glucosamine, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->4), (1->6), (1->3), (1->4) and (1->4), to the GlcNac and GalNAc residues of which are also (1->3) linked alpha-L-galactose and beta-D-galactose residues respectively. It has a role as an epitope. It is an amino octasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
53478147	5.0084934 11.874116 4.717779 -12.99291 -0.73588634 -9.662754 -8.856951 6.175181 -12.9185505 9.679416 16.535103 -11.93635 5.5120335 -2.5992227 -0.57640564 -6.9571776 4.0494947 12.108785 -19.005785 1.150752 -5.194759 -3.1155803 2.0585325 -19.536873 -6.783086 10.840645 1.6983767 18.412544 -9.797774 -10.70091 1.854342 -10.547852 -5.531494 8.890908 18.908396 11.366122 -5.7873073 21.67787 -1.6648071 11.396497 -0.97261435 -16.044382 -2.8946843 -5.668886 -17.178288 1.971839 -3.112745 6.648415 -4.016017 11.381558 14.714637 8.669984 12.106345 9.8464365 7.2610707 -12.33256 0.07069686 -0.42147434 -0.17996103 -6.7567353 -2.0316844 -18.356676 -0.09893467 22.767689 8.204151 2.0874193 2.1353776 -1.7421484 9.530951 -9.348509 2.6927319 -2.2001274 -8.47848 7.6775837 -3.7441618 3.0364223 -4.9220347 14.0035715 5.6631455 3.9366705 -10.345284 -0.3914612 2.0534446 15.60046 4.779542 -0.050238766 3.090702 4.06299 22.250399 -14.344913 5.2664886 8.453434 13.043247 -3.284627 -1.3999283 -2.1992486 2.3702052 0.8785874 7.9488916 10.093411 9.323249 5.1664214 -9.855824 -1.8515447 -16.5151 9.365936 1.4518409 1.2148387 7.252475 15.476318 -8.142364 5.9823246 -17.98323 -6.081159 0.22688203 2.2691774 -9.52684 10.368731 11.65442 16.135292 23.062693 3.573482 -3.0405333 -0.30705774 12.447213 -31.643143 15.845392 23.391478 -2.2575946 16.489481 19.770054 -13.199727 -8.038511 7.6208143 15.28312 -5.613799 6.975576 4.038526 23.664944 4.7087965 -10.456421 1.0754957 2.526483 8.178993 18.93384 -28.811184 -7.903571 19.45328 -16.074453 0.48905003 2.3387573 -1.1873274 -16.007729 4.7828913 -7.2236733 5.360914 6.917685 18.461111 28.45468 -4.6344037 -20.644257 6.835472 -7.312037 -12.155706 15.342664 1.9780877 9.058787 18.203373 -9.097729 13.261731 6.14611 14.79919 -2.3267467 4.6935377 -3.3672113 0.86793566 24.27025 8.339352 -18.770578 -17.119795 1.538752 3.6903286 -8.705902 2.0486794 12.969052 6.522076 -5.1756105 0.42025185 9.112462 14.471292 3.3401532 23.17779 -1.422727 -1.8449439 2.167409 5.1442003 7.850303 11.060197 9.87838 4.907451 -7.5890527 0.8072203 5.9482026 4.312739 5.3952913 -11.8443165 1.6001072 -3.520205 2.393663 -0.092475116 -8.644233 1.5251977 11.545132 -17.59294 2.8611898 -3.5603595 -5.776002 -8.111009 15.946585 -6.8355923 -6.6398387 15.211299 -11.30275 9.472598 -32.612156 7.1260133 -12.114944 0.06401753 -10.999934 11.344792 6.4279194 4.0599356 -6.540215 -11.123369 4.1666284 1.9360944 21.629625 -2.4457562 -12.415176 -4.7984343 -3.473633 -3.875191 5.4015656 -4.9828367 3.0363722 7.416783 0.54667234 -1.9949096 -7.4329004 19.117228 13.838738 0.025061429 -2.9473393 1.903915 6.524758 -8.241121 14.870364 -10.620035 -13.8177595 -8.481145 5.6625233 -10.5746 -3.348995 -7.8413205 8.82667 1.0032865 5.2404284 -8.91083 14.903511 -6.327569 -9.805976 -5.939777 1.4488459 4.80907 0.3714083 24.30879 -5.3872056 -4.325302 14.601259 -8.111356 -11.24346 5.0403576 -6.2315617 -0.7512218 15.354365 11.753973 3.1750054 -7.543253 12.692612 12.268944 12.669544 4.112092 11.488457 -1.8463504 8.594692 -8.9531975 7.9626455 0.1545365 4.575311 7.280376	1-alpha-linolenoyl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where alpha-linolenoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1-alpha-linolenoyl-2-oleoylglycerol and a 1,2-diacyl-sn-glycerol. It is an enantiomer of a 2-oleoyl-3-alpha-linolenoyl-sn-glycerol.
86289595	-1.3465446 2.1710093 -3.715969 -4.289186 -7.549544 -1.9293104 -3.2328806 2.426996 0.91544765 4.3837113 8.3279915 -6.5408506 4.500689 14.166463 4.933413 -2.1939752 10.485584 0.32606447 -14.024041 1.3121424 -0.70952594 -6.1443405 0.46924883 -7.0290365 -3.2082295 -4.361941 0.9873657 14.295872 -3.826688 -3.8881977 -0.6413114 0.5334938 3.057785 6.343689 5.8182163 6.0325303 0.7490928 2.9518673 1.2757745 -2.1222103 3.519029 -0.89187336 -0.86772007 -10.425036 -0.018750042 -3.1673439 5.9039364 -4.0854564 2.4429278 6.130935 7.479382 -2.3667889 5.1716037 7.368706 0.66214013 4.004432 -4.5135283 -4.0887523 -1.6792221 -4.219974 -0.49525195 -2.6749406 -3.3765132 7.2956142 -2.5115683 -0.43058538 3.692757 3.036748 1.7984915 4.4578643 5.1746025 0.78398424 -5.9203463 1.222794 -2.01763 -2.738917 -9.034689 10.235917 10.378917 7.1026115 -3.4765127 -2.3984413 0.5977399 4.8599896 2.000904 -0.9557961 -0.4564465 -4.8368287 10.135046 -4.5432534 -3.706118 -1.6628674 3.5864742 1.3941115 0.27111673 3.34045 4.9128633 1.4437394 0.13331704 1.1775703 2.4752736 -7.488874 -8.053135 -2.380571 1.815285 2.2209785 -0.59263855 -2.5459633 3.1248336 1.5218669 -5.0534773 -2.302582 -8.052672 -3.8649352 1.3987672 -2.282693 -1.8243628 -1.5763057 4.2766814 8.31956 5.430294 0.36917055 -0.2960745 -1.2353877 4.8385825 -9.941175 7.480051 3.4987323 -4.479306 6.2955627 4.5713916 -3.1538746 -11.1755085 0.69876766 10.77281 3.053036 -0.44084448 1.8180668 10.398027 10.7373 -8.115711 -2.9094458 -4.796285 6.12596 8.863575 -12.5088215 -5.1104145 2.4196813 -10.383482 1.6176785 2.5674024 -3.567978 -19.261179 7.8774137 0.7173588 0.52442396 4.6692967 6.8246155 3.496755 -7.5742826 -4.9221897 4.79512 -3.13386 -5.0048323 4.476459 -2.3841655 7.9351916 9.2907505 -3.4940312 -3.1268826 1.0054731 5.72544 2.2029772 -2.03438 -1.0460154 -3.5455673 8.449165 4.6449056 -2.3421197 3.4356358 3.7159438 -2.4155352 -6.6823597 -3.4742215 4.1431265 -3.4577134 -9.757155 5.692889 0.62665343 0.3970188 2.8093138 5.6952877 3.0482764 -2.6967165 -2.05381 1.2114544 5.7176995 -5.3473854 1.9425837 2.1963916 0.5800593 -5.6261654 3.8388457 4.0756745 -2.723157 -0.034388322 -0.9369336 -6.7829175 4.90279 0.0082437545 -0.8794265 9.2419815 1.0244572 -1.6699867 4.6192036 -0.27676222 1.195349 4.1786203 3.5311189 0.074290946 2.3749619 -2.4179862 -3.5394197 2.526653 -10.589906 -0.44752485 4.410064 -2.5013971 1.9718438 -4.2946267 4.4302664 7.9794464 3.232461 -6.21632 0.1443764 0.090232715 -0.18113667 -2.259185 -0.4650919 -6.535767 -0.48725277 -3.6409276 -3.0619378 -3.4715478 0.024186585 -0.06967433 3.3223212 -1.3158308 -3.295078 1.5282241 1.9537982 5.8571634 4.8258514 1.1527767 -0.7806436 -2.0014682 3.8314645 -6.399509 1.0740534 -3.99305 -1.1910738 -6.921886 -7.6531305 0.050866038 -5.1465826 3.74759 4.6237426 2.5900035 1.6632267 2.2957082 -0.09347473 -3.0773425 1.6830132 10.208037 5.226392 -1.6191089 3.0127912 7.265565 4.300997 -3.9207344 -15.7080145 -1.9706575 -10.466229 4.179723 7.2575245 -5.5069485 -0.9462342 -0.6845449 9.69292 4.4576325 2.462918 2.608644 9.817944 -1.5640204 0.72604096 -7.302404 3.7551715 3.044684 1.3002594 5.989001	6-linalyl-2-O,3-dimethylflaviolin is a hydroxy-1,4-naphthoquinone that is 2-O-methylflaviolin in which the hydrogens at positions 3 and 6 are replaced by methyl and linalyl groups respectively. It has a role as a bacterial metabolite. It is an olefinic compound, a member of phenols, an enol ether and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 6-linalyl-2-O,3-dimethylflaviolin-7-olate.
413605	-2.3674402 3.1546164 -1.6682045 -1.2624435 -0.567345 -6.2869034 -2.4847875 1.8364137 -2.9644957 1.4454477 3.6802075 -3.3666306 -0.6194145 1.8464605 2.483415 -2.1294544 -0.4649454 -0.5000308 -6.2383575 3.67893 -4.797263 -1.7469268 0.04499135 -3.5825744 -0.47043023 -1.1581264 -0.8756244 2.546699 -2.2523434 -3.3908687 -2.377341 -1.3692315 1.1836636 3.5251517 -0.0055127777 3.610161 0.60828584 2.4168286 -0.27542955 1.0483783 -2.8368142 1.9092249 2.5458577 0.23534721 -4.0170755 -0.6739821 4.3943467 -1.487978 -2.3099458 2.9097226 3.6353123 1.9982498 1.7371986 1.4735993 -1.32496 1.5750808 -2.4327326 -0.7852831 -2.3610044 -0.974542 0.29195526 -0.37880683 0.84167427 1.719047 -3.5041282 2.9189203 0.27546906 -0.020384885 0.28966403 1.5305979 0.9020777 2.884813 -1.3614769 0.10488975 -1.8603389 -2.06348 -3.226943 3.9913795 2.4971657 5.355455 1.1343337 -2.5711107 0.55668193 1.8163495 -1.0326161 -2.7399263 -1.0480281 -0.051655322 4.38986 0.6665064 -0.40560973 -4.343285 -1.7225071 2.577918 0.2706774 1.4808416 1.6352547 -1.8665968 -4.9157386 0.17974451 -2.321044 -0.5823574 -3.7077646 -1.3572437 1.6598966 -0.0056429356 -2.0766432 -1.8731802 0.38006946 0.50548494 -3.408127 -2.9013162 -1.7090145 -1.9912971 1.9901958 -1.3927763 2.5656295 2.3814344 -0.76604605 4.5457406 0.46662164 0.14362375 -4.1077943 -3.006754 3.9526663 -2.4978843 3.747909 2.882152 -0.20879675 -0.24601632 3.349472 0.23985311 -3.9195633 2.3802037 2.887685 0.88767046 -0.17826608 -3.9941854 1.9504018 1.0708975 -2.4166203 0.5765764 0.5800678 1.6607997 8.606493 -3.4134817 -2.481426 2.0798862 -1.9983705 0.87753946 5.5079565 -5.0306554 -4.292229 0.35010326 -0.15512814 0.85458654 3.115498 -0.6747565 1.298018 -3.5565596 -0.90366423 -0.34510416 -2.731973 -0.05437413 1.0287414 -2.599603 7.3682737 1.6028757 -2.7858512 -1.9591194 0.5649523 -0.20915666 4.190934 0.24366361 1.4673971 -1.2130033 5.2117167 1.8798501 -3.950215 -2.044384 3.436896 1.1918236 -4.2563562 0.7863122 2.6035256 2.815067 -3.4499595 1.5408092 0.18927327 0.21260358 5.2048645 1.1707313 2.1321876 -1.5261545 -2.2834663 -1.9786417 4.434681 1.2047901 -0.7938131 -1.1316507 -1.6798143 -5.726033 2.967191 3.7230458 0.9597904 0.8144597 0.99741983 -0.7660702 3.8164842 3.653428 -0.6287617 3.253115 -0.14627965 1.3359599 3.956348 0.57682914 -2.620077 0.703647 0.0659591 -1.8009396 0.057218477 -2.8256862 -4.1115074 -0.18744825 -4.888714 -0.9293474 1.7691778 1.5057677 -0.18108945 0.46729037 1.3952252 6.5646977 0.1787542 0.45910662 -1.0730783 -0.06829665 -0.61905533 0.54622406 -2.0016854 -1.2454926 -0.29032847 -2.5055623 -2.3356338 0.65612775 -1.387743 -2.002683 2.4614937 -1.4444425 -4.2114162 0.24316278 1.3161799 4.3810587 2.0103285 0.38628542 -2.9927874 0.24846289 2.4484367 -2.469221 0.26851156 -2.1244376 -0.8039889 -2.0406852 -1.4660194 1.6507777 -2.598041 -2.5853858 -0.09031218 0.7755873 1.0021918 1.8507664 0.8051553 -1.3449397 0.53451395 5.624677 6.7374973 -1.6151088 0.92141306 1.0631735 0.67185533 -1.6830785 -4.80753 -3.9403455 -1.9262655 4.5200543 4.971826 -2.8397844 3.5357687 -0.11365164 4.0093684 0.601649 4.384959 -1.9841197 4.6557255 -2.7284954 0.0022082776 -2.8824222 -0.25571376 0.09124241 2.72514 2.4236605	Alpha-sulfophenylacetic acid is an member of the class of phenylacetic acids that is phenylacetic acid in which one of the hydrogens alpha- to the carboxy group has been replaced by a sulfo group. It is an organosulfonic acid and a member of phenylacetic acids. It derives from a phenylacetic acid. It is a conjugate acid of an alpha-sulfophenylacetate.
91854297	-2.0635898 9.764977 5.780763 0.36359102 1.2713976 -25.142185 2.340042 -0.9788823 15.641001 4.5448327 -1.8791751 -7.103972 -12.080434 10.155642 6.1477695 -2.7250433 6.449723 -9.716506 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202888 -12.116835 3.6525247 2.205083 6.6143055 2.3704212 -6.76058 2.215778 -1.1922061 4.412543 10.64826 21.612852 -0.39330232 -5.8618097 11.708778 2.8381042 -0.13676752 -14.919444 3.7696133 -2.411862 1.9644978 -3.5888467 1.0260633 -0.81063986 7.948202 -1.1845601 25.397507 8.108898 -3.349309 11.587837 0.17547329 18.08666 0.9401362 -4.9625025 10.897422 -4.13095 -2.1105661 4.8483095 -9.430394 0.4831769 6.732959 -6.5756145 -1.121744 4.0510726 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708822 6.0016313 1.5792538 -7.4808197 -18.778944 14.542602 -2.480696 2.2716703 -9.036621 -9.181408 -5.766331 2.772937 5.329706 -1.4109303 12.039173 3.2024045 8.492265 -4.877796 -0.8040017 -1.7426518 -0.47096908 2.4569407 -0.786782 -6.379715 10.572631 4.461856 -0.024191007 -4.3860254 10.695211 -0.51425904 -16.574554 -0.29122782 12.221344 5.652648 0.42368227 3.583502 2.7334888 3.986465 -8.208828 7.665515 6.616148 -3.5655181 17.857899 -11.711646 -5.8087354 5.242925 13.029786 9.221865 12.117586 3.396108 -15.278109 -4.6969204 5.992447 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.7951474 4.718785 -12.701147 17.519434 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.9626519 5.6210523 4.1253657 26.9303 -7.1906304 -10.440322 18.550915 -15.252853 3.3031316 12.598663 4.5629306 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.48181 22.842836 -5.5613875 -20.946596 2.0220385 -9.382182 -0.96448976 7.034372 -2.9003053 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.460656 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.6616962 -12.485176 -0.47631437 1.7753136 -5.0790563 5.5634923 -11.128672 3.085444 -2.3031795 8.164759 6.598734 2.4498441 8.263756 0.9709384 10.112076 1.5765296 1.5789735 2.1994355 2.1389039 1.7463208 -1.2668686 6.7114873 15.190016 6.9104986 -1.4055619 -4.076689 0.34784508 -0.34836143 10.170877 3.3217762 -2.3562279 -10.27143 -4.705947 -6.9560127 9.837888 -2.529979 1.1038871 6.3642783 -9.171962 -3.1189177 -3.2493122 0.24292327 11.618442 -4.1640487 -12.765195 -11.9555435 2.1107728 6.83987 3.8187387 1.3634398 2.7606928 4.4620786 3.4438949 -3.9811432 0.82010084 14.689736 -0.3664475 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091955 -1.1593834 11.165529 3.496819 1.2921618 -8.9001465 -2.4786477 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670542 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835398 -7.0151844 3.6926045 -0.10233514 2.2739282 -5.3609967 9.611773 4.8704286 10.340719 -1.1075387 0.85023546 1.7847211 0.47953257 0.2612836 18.720427 18.864527 -0.71344286 -8.496692 8.579224 7.490247 2.3269534 -4.9503946 1.59944 -0.84839857 11.90812 -10.640167 -7.5221286 -6.212194 14.596338 5.002859 3.7617488 -6.51844 21.487717 -1.0365297 5.612374 -16.556736 -2.1216745 -4.942772 9.6094475 4.876828	D-Galp-(1->6)-beta-D-Galp-(1->4)-D-Glcp is a trisaccharide consisting of D-galactopyranose, beta-D-galactopyranose and D-glucopyranose joined in sequence by (1->6) and (1->4) glycosidic bonds. It is a trisaccharide and a partially-defined glycan. It derives from a lactose.
102614	-2.4226348 2.7692988 -1.314513 -2.7534451 2.0377645 -6.4103584 -5.569227 1.3699491 -4.793973 1.8396634 5.001915 -5.372141 3.0372837 5.64416 3.1005323 -1.3190639 1.8230231 1.656725 -8.946452 3.7740164 -3.0851061 -1.7488039 0.011338994 -7.098095 1.5312127 -0.5949166 -0.90981597 6.2216654 -2.3938131 -3.4081047 -0.94984674 -2.3898087 2.1983905 1.9328996 0.3424431 1.8639559 2.3370295 1.2992561 0.7912017 -1.1221102 -2.3417182 1.0157561 2.344333 -3.8153992 -2.5957365 -3.357937 6.7318063 -2.125773 -1.3406742 3.5765018 6.3370686 2.6610305 0.9609137 2.2864366 -3.6540923 -0.6998067 -3.2138186 -4.36933 -2.3733175 -0.3958248 -4.6499605 -0.7558745 -0.4290199 1.5673434 -0.15432405 2.1381345 -0.27823225 -1.6650095 -1.7738837 3.5180712 0.7421791 3.5334532 -0.40379283 1.7486198 -4.19436 -1.1362486 -4.000471 5.1965847 4.578689 6.0183825 1.5598613 -2.6624079 0.32109874 1.1804373 -1.8306943 -2.2191274 2.880531 -1.7612772 7.227708 -0.9332825 -0.64683163 -8.128847 -1.6533681 0.5994454 1.4860406 0.22187476 0.48241758 -0.263578 -7.6274543 0.5826559 0.8937366 -1.8421638 -4.756949 -2.9621744 3.5556462 2.0934725 0.17288984 -2.5886116 0.68463206 1.1219074 -2.9463403 -4.6589427 -3.3155358 -2.417359 5.269452 -3.167957 4.393916 0.6036004 0.8075592 4.4671836 0.4976167 -1.3284432 -4.453195 -1.412877 6.783488 -4.868835 2.708295 6.9858155 0.39556998 0.17917997 4.175436 0.16899972 -6.1768174 0.14436488 4.8772044 2.1594136 -3.0589986 -4.3951254 2.07542 1.5988967 -1.4865679 0.59621936 2.578136 3.5502 9.797767 -6.4176164 -1.6396058 1.5106983 -6.3134527 1.4484558 7.552829 -5.049625 -8.564518 2.3475146 -1.7417843 1.734367 2.195981 1.3240826 -1.436203 -5.132392 -0.34286335 -0.9622592 -0.68815994 -2.4436486 4.513236 -3.0108895 10.622572 3.2005463 -1.3151112 -4.3058763 -2.095697 0.41789865 5.9670067 -1.7133079 2.8715904 -3.9293776 5.5388956 -2.4268694 -7.105537 -0.85353184 6.724385 -0.75980306 -4.475808 -1.521772 3.8716674 1.222631 -6.1497808 1.3114815 -0.7448789 1.7069471 7.7266893 -1.1150035 -1.6324139 -2.691518 -5.215853 -1.2363164 3.3932285 0.8613677 0.7817057 -1.8474405 1.3814087 -8.314526 2.2631705 1.3847567 1.7994363 -1.4123871 -0.54252315 -1.8050114 5.8724566 1.5504123 -0.7773273 6.2464957 1.0731709 0.7255887 3.8684676 2.5573263 -4.160754 4.948272 0.9496144 -2.8084981 2.5165892 -7.497758 -5.2494707 -3.0599809 -7.0043244 2.1326916 4.577819 -1.9906349 -0.8918006 -0.27773675 2.306839 9.601356 0.76868945 -1.4659646 -3.0506022 0.60245854 -2.9365025 1.4649873 0.43682662 -1.4342492 1.394422 -4.517071 -1.4266737 -0.31278783 0.2441763 -2.4299285 2.0100453 -1.4458392 -4.927871 2.9310532 0.45581058 6.2857976 3.514749 0.8533724 -3.6723 -0.09134425 3.276046 -4.932521 0.12345934 -4.779388 -1.7798382 -2.1235225 -4.62064 1.6094761 -4.8747263 -2.098775 0.36973917 1.5074015 1.9342432 2.3689098 1.7211101 -1.7156992 -0.89476967 9.038445 10.379929 -3.7008302 3.5293915 6.440952 0.38755003 -0.3754654 -6.567442 -8.4260235 -6.422198 6.3564506 4.5161967 -1.8448019 2.9738188 -0.8369266 4.832446 0.8467695 2.8264766 2.4241621 5.802881 -2.3646781 0.9502097 -4.494474 1.9627953 -0.19497994 2.2179747 3.2608552	2,3-bis(4-hydroxyphenyl)propionitrile is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 4-hydroxyphenyl group while a second hydrogen is replaced by a 4-hydroxybenzyl group. It is a specific agonist for estrogen receptor beta (ERbeta). It has a role as an estrogen receptor agonist. It is a member of phenols and a nitrile.
121992	0.6015248 8.711463 -0.053395927 -0.11291644 2.4372938 -11.9630785 -0.23195407 4.400782 3.5615363 3.6060216 2.6480803 -4.663908 -3.3201256 6.401169 3.5964355 -3.1933684 3.104894 -1.6808075 -13.004613 7.841346 -4.2984324 -7.936113 -8.062719 -3.6922417 -4.548742 2.03607 -1.0984058 3.6950943 -0.27789018 -6.363098 -0.93830264 -0.5781606 3.8988392 4.1745377 7.469235 2.3013566 1.0906998 5.7432075 0.9270373 -0.5001531 -7.076751 4.849826 -1.1289681 -1.7087628 -4.4156294 1.6023666 3.7575161 -0.59669715 -2.7161016 3.6930635 7.3983407 -2.2955754 4.443079 3.1024983 7.1834965 -1.3848944 -4.619881 -0.41847986 -4.4796624 -1.8505049 4.150376 -4.7431083 1.6199492 4.4612503 -4.0224 3.0349877 -0.63081205 0.31108287 -0.61794716 -1.1947699 0.9442067 3.5555348 -7.261597 1.6212397 -0.49630386 -1.7115167 -9.962287 4.542234 0.09594238 3.5429108 -0.19249547 -5.532023 -1.9481004 0.26140445 -1.90617 -0.71921974 5.1560397 1.5883931 4.448057 -0.96443987 -2.2369754 -2.5876358 1.9511005 1.4502653 -1.1226315 -0.94718677 6.0705175 -1.0637008 -1.8649026 -2.2244675 3.5961585 0.3121012 -7.7720213 -1.0045443 2.466774 0.24044706 1.8675281 -1.4721922 2.5688527 4.6665254 -2.2590892 0.31738433 -1.4769614 -1.898593 8.391589 -2.9544806 1.4051083 0.783687 4.532043 5.815086 6.718719 -1.5036759 -9.201347 -0.4390094 4.5822 -10.143179 9.905669 5.6842494 -2.712377 5.394154 2.9258127 3.8333776 -8.340122 7.6192694 13.414384 3.7032847 3.955146 -3.758127 8.799231 7.8429894 -2.2889137 1.6350603 3.1064398 2.6001337 13.558541 -6.427414 -3.687755 8.5447 -7.114207 3.158092 8.967132 -0.6871408 -10.851715 0.3867502 -0.8990856 3.8664012 9.806575 4.481132 10.049112 -5.1939673 -6.487958 0.3709393 -6.299756 -0.57043487 4.498933 -4.5070763 16.920414 3.0319932 -6.4357877 -0.8629682 5.4299173 3.6007473 7.375926 -1.1970755 -0.49215978 0.18992703 9.187265 4.345086 -0.69874847 0.56337094 -1.0407692 -0.61126566 -7.0172224 -3.0761168 3.6531174 -1.7212251 -1.5081513 -3.0234714 -0.2945389 -2.4587097 8.482551 2.5328655 1.7939224 1.4761238 -2.7472541 2.5922487 3.7703521 -0.038934708 -1.4216415 -0.74351937 -2.7466636 -5.602216 3.9511416 7.342898 3.7295709 1.7389038 1.5299103 -1.4440506 4.124195 6.0681643 0.75898075 2.271678 -2.2256284 -0.62597746 0.95130527 3.1385512 -2.8089738 3.0888686 6.559241 -4.2074637 -1.1604056 -3.3146596 -3.858993 3.2986684 -3.4352794 -5.42381 -4.172864 0.9156835 3.2385716 -1.1897131 2.0410135 4.9090114 0.2023054 1.3579508 -3.0590563 -1.725353 3.2917056 -1.6597623 -5.750672 -2.918222 -0.9239258 -3.7346995 -4.2785397 0.06160505 4.1196537 -1.8276961 1.8721092 -2.5447443 -1.6014336 -0.9219199 3.1306944 5.185185 0.6175025 1.7539319 2.0399747 4.8472166 0.40637216 -8.332679 -2.8537369 -1.7315074 -4.1380754 -3.8751187 -1.7500963 -0.10637897 0.30989325 -2.9149542 3.0675182 2.3596334 1.9914241 -1.4028207 1.1204618 2.6964986 5.1467075 1.5583911 8.832249 6.001153 0.4506473 -2.9612346 0.25113243 2.851284 1.7723675 -4.3777885 -2.7288387 1.2392266 4.2509565 -6.5252347 1.2476676 -3.081238 3.813532 0.39841476 3.5595086 -3.3530612 7.7887993 -1.6186838 2.9916337 -6.8242025 -2.5216703 0.5738917 6.4597526 5.2854023	Nicotinic acid D-ribonucleotide is a D-ribonucleotide having nicotinic acid as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a nicotinate D-ribonucleotide(2-).
129626790	-0.8500682 0.72466046 0.21865061 -2.8914142 -0.26668233 -4.4456124 -1.0524213 2.0846136 -0.34283525 1.1786363 3.6903226 -4.1062903 1.4277098 4.455954 3.523675 -0.5009512 2.8949966 0.2381933 -6.1417127 2.4768414 -3.3183932 -4.9536066 0.120131835 -4.680025 1.8621206 0.53013533 1.0858301 4.687092 -1.6417366 -1.8146081 -1.5181955 -2.475285 2.7024837 2.9371269 0.37941858 1.9580669 0.31669983 2.6383374 0.03624047 1.2437897 -2.55473 -0.56441456 0.87198675 -3.261555 -0.26035964 0.09701531 3.9639525 -1.4696758 0.48224828 4.938742 3.7346995 0.30329475 2.680569 3.1869977 -0.17657784 1.8508992 -3.2166834 -2.227774 -1.4823897 -0.80012256 -1.4825337 -2.3004334 -0.6367726 0.71838385 -0.67714226 -1.4217967 1.0937642 0.6225637 -0.58785856 2.5689945 2.9675686 0.19832806 -1.2017014 -0.49557257 -2.395713 -3.094893 -3.501646 3.8458838 3.7609408 3.473362 0.89231175 -3.575916 -1.0102478 -0.6592851 1.1894298 -0.8135446 -0.8551185 0.5024269 4.0132265 -1.2174946 -0.7307078 -1.4533496 -0.47110122 0.5684094 0.574412 1.630148 1.229469 0.61138934 -3.5708585 -0.49306327 1.7217829 -4.2790394 -5.1579227 -1.9513528 1.4578698 -0.029365681 -0.7977094 -2.4981847 1.7041618 -1.2692047 -2.5225492 -1.130216 -1.9666191 0.061628357 3.5383909 -2.1689591 2.2968132 -1.9009132 1.094486 4.059798 3.4354193 -0.5217065 -3.6572819 -1.719889 3.1256876 -3.5549135 2.248999 3.3162923 -1.779431 1.3533789 2.0899436 -0.107125044 -4.814548 -0.87906486 5.5058274 3.787235 -0.80531543 -2.0943508 5.307656 3.339644 -2.5356822 -0.6160818 -1.2493838 3.3259041 5.677406 -5.4031105 -0.88789815 0.3771524 -3.3499382 1.3307124 4.112913 -1.1840893 -8.366869 0.8053138 -2.188321 2.328712 5.0144653 1.3703892 0.08780668 -3.1779897 -3.528242 0.5774064 -0.4902174 -3.1163232 3.867948 -3.3387442 6.1857934 2.3635688 -1.4140838 -1.3332783 -0.6085537 1.7635206 3.9995701 -0.7341398 1.1959708 -0.5991506 2.7290552 1.4987316 -1.4070811 0.7402595 4.074271 -1.7265363 -5.3327885 -1.3788329 2.7476463 -1.8416902 -3.3706384 1.9731117 -0.5628101 2.5439415 3.839918 1.783752 0.7845258 0.56947374 -5.4556875 0.8641559 2.2710242 -0.85201323 -1.0866268 -2.2311554 -0.8976171 -4.5127788 2.3957052 2.3957887 -1.956793 -1.4204243 0.0047811223 -0.5607428 2.9595714 1.9481441 -0.9983379 2.8646033 -0.2440436 -1.2989087 2.4866652 -1.118149 -2.8974347 0.78049684 1.0396974 -1.97174 1.2279999 -2.252052 -2.9776802 1.4633194 -4.8211393 -1.2666597 3.0993445 -0.6008446 -0.74744534 -3.2324212 2.3878481 3.8958936 0.042519897 -1.4383366 -1.5229855 0.15142944 0.22580159 -0.075786114 0.071887225 -1.2857689 1.8584133 -2.308138 -2.6787553 -0.42928663 2.4608 -1.5409179 0.69496036 0.46383336 -0.66145957 1.1728863 2.2530293 3.7652934 -0.21315067 1.2479358 -2.022082 -0.54671395 1.7737771 -4.113514 0.3581595 -3.2072206 1.003494 -4.4481106 -1.9925466 1.4731667 -3.8846529 0.5115194 0.39456546 0.4910026 1.2423937 1.7292886 1.0046158 -0.30226207 1.7860439 7.5044236 4.01009 -1.3963987 2.780198 2.1615744 -0.13117436 -0.9008458 -4.6924586 -2.9224179 -2.8297687 1.0809319 4.3852654 -3.5507154 2.4035847 -0.31877524 4.2101893 0.47762984 3.3093257 0.79601544 3.1292682 -1.0290936 0.4120575 -2.7212212 1.9807668 -1.4581004 3.361478 1.9835174	2,4,5-trihydroxyphenylacetate is a monocarboxylic acid anion that is the conjugate base of 2,4,5-trihydroxyphenylacetic acid, obtained by deprotonation of the carboxy group; major microspecies at pH 7.3. It derives from a phenylacetate. It is a conjugate base of a 2,4,5-trihydroxyphenylacetic acid.
440630	-1.1761568 4.4045186 -1.882722 -1.285101 0.6901892 -5.436455 -6.4733 1.9570423 -4.257004 2.495747 3.644087 -4.6304927 -0.20745328 7.5309052 2.6703691 -1.0479069 3.1944835 1.7274039 -3.9963095 3.5357182 -4.767277 1.669754 -2.6220512 -5.5874104 0.7629733 -0.10220221 -1.7095305 7.6015625 -1.7984222 -2.896275 -0.83266747 -2.2362933 2.1723166 1.100929 -0.062569104 1.6611987 3.776153 0.32555968 -1.7289326 0.12772286 -3.4496121 1.3577151 3.7259128 -2.8999865 -2.4361165 -4.1535583 6.0152063 -3.2257962 0.36649945 1.3030177 4.406235 -1.1806169 1.8326354 1.1180229 -3.8600717 -0.7419707 -2.6527648 -2.929335 -4.625395 0.1238514 -0.8319809 0.6167349 -2.0249412 3.0301805 0.7000077 1.0757256 -2.7438128 0.0486751 -0.7516924 1.9398925 -1.758337 3.2928674 -1.5025983 -0.16933969 0.67661065 -1.914228 -2.7595277 6.5868545 4.294837 5.3231387 2.5643852 -2.2885 0.8803631 1.9591529 -2.0100632 -2.4833624 3.2422595 -4.58449 8.037057 -3.0523865 0.1459187 -5.735765 -0.83993953 0.03448218 -0.7924726 2.5672767 -2.970539 1.1599908 -5.447126 -0.3700986 -2.3649347 -3.952942 -4.730246 -1.4758241 3.9492767 2.007837 0.9806871 -4.9011674 0.381566 2.9351945 -0.85372365 -4.524183 -3.9013522 -3.2187395 7.236809 -4.7038717 3.4744627 1.7713511 2.0667744 4.185174 -0.34719226 0.29719234 -3.9605176 1.0895803 8.372448 -7.1565223 4.134539 5.0624547 1.2987846 1.8725084 4.4691925 0.25940278 -7.2600183 2.5965312 5.222502 3.60716 -1.0617481 -3.2540045 -0.048442483 3.7626917 -2.9823976 0.6489867 1.2578161 3.6447613 7.3572307 -3.2545235 -1.798576 1.363288 -5.215796 2.645716 7.0157404 -5.9769936 -10.126349 1.1520566 -2.096738 -0.80858165 2.338725 -0.123075545 2.2201087 -6.3608065 -1.9464813 -0.3991056 -6.217338 -2.547452 1.5727822 -2.27936 8.5757885 2.9838636 -1.9809103 -3.8298159 -1.2677008 -0.7409401 5.543541 -0.38517398 2.0598345 -4.4150047 1.497985 1.6773643 -7.2780967 0.32495198 7.2742724 0.4848717 -4.111961 -1.7138537 5.0202637 -1.3950621 -4.7014017 3.2064838 -3.1480513 1.1833651 6.40638 -3.134882 0.46993354 -2.885774 -4.5373673 -0.8020024 2.1654634 0.40045828 0.10054481 1.5462149 3.564826 -7.648941 2.042725 1.3315251 2.1626618 1.6149278 1.6797261 -2.5730457 2.7457047 2.890221 -0.20939553 4.54394 1.5020415 1.3113099 4.1674814 1.5581818 -1.525509 0.34149095 -2.469464 -2.4158998 5.0025926 -9.048291 -4.5190916 -3.7527595 -6.0945835 -0.65717864 4.467531 -2.4121044 -0.43190455 -2.5460777 2.0789924 5.506579 2.8919506 -0.5451903 -1.240665 0.049008638 -1.9674165 0.44354036 0.19632182 -0.5299505 -1.0794704 -5.912642 -4.1408205 1.1874357 -2.1186876 -2.792934 2.616048 0.37211674 -4.1780653 1.561843 2.5845945 7.0658536 3.89608 -1.8274019 -4.009455 0.88163173 4.0931015 -4.581906 0.39602146 -5.269103 -2.7096326 -1.4952219 -6.1542006 1.1632102 -7.506965 -2.682443 -2.7829878 1.0722256 1.608855 5.0557942 1.621506 -3.778203 0.12308726 8.560156 8.5946455 -5.210231 1.8478831 4.4321465 -3.6816342 -2.6853042 -8.734824 -6.091124 -6.8598228 5.46379 3.1777658 -3.2990968 3.3057616 -0.8086214 4.5871058 -0.26574686 0.5875566 0.12916194 7.260993 -1.6366782 1.2533822 -4.181388 1.281211 -0.47041416 -0.11611495 4.360512	1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline is a benzyltetrahydroisoquinoline having the benzyl group at the 1-position and an N-methyl substituent. It is a conjugate base of a 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium.
6629	-0.34529492 1.8106418 -0.43032408 -0.6282378 -2.160497 -2.2363918 -1.342423 1.1732657 -2.542847 2.6092703 3.0926466 -0.73360586 1.3692753 3.3050005 2.3373454 -1.3498228 3.2822552 0.068571 -4.5165215 2.237944 -3.1474986 -0.2703783 0.53535753 -3.800183 -1.8903027 -1.3314929 -0.14191532 5.274645 -1.2327687 -2.33392 -1.7605036 -0.14817151 1.5892354 2.7170012 0.7732289 2.4283533 3.1210325 0.47500625 -0.15808655 0.36895207 -1.6618395 1.3864259 1.861996 -2.5237305 -2.161428 -1.5179139 4.64421 -2.0915596 -0.6382976 1.391874 3.5574205 0.20640635 2.2442117 -0.041916598 -0.50302905 1.5068647 -1.0266806 -2.604924 -2.2657983 -0.36121362 1.2881712 -0.7779505 0.56445307 2.7815292 -0.40072596 0.6226951 -0.41731596 -0.017049618 -0.091720484 0.5568891 -1.225765 3.2213902 -2.2475302 2.2660863 0.26932725 0.206761 -2.8432965 2.6709113 1.4577546 2.338337 0.9536791 -0.35369468 1.5314454 1.279304 -1.2189045 -1.9603264 1.8558307 -1.8916969 3.9881616 -0.5093152 -0.32828194 -4.284112 1.0237883 1.3838918 0.8819726 1.3880459 0.7953942 0.7257702 -2.0324101 0.15983123 -1.1249987 -0.54311967 -0.15113634 -0.94233364 0.89090043 0.5416562 -0.9277267 -0.9181504 1.6263769 2.416701 -2.1769154 -3.165311 -3.3004994 -2.3637757 0.37385842 -0.5650397 1.3163197 0.17956248 0.05831772 2.1525197 -0.7164437 -0.30192122 -1.3628769 -0.82106286 2.1293104 -4.3640985 1.5849537 2.7800915 0.56360674 2.1448965 2.7489038 -1.4680095 -3.554202 0.51911813 1.2764323 1.278605 -1.6632864 -1.1389108 0.28473827 1.6949873 -3.0099826 0.4625644 0.92344534 2.3665185 6.4786153 -4.401217 -1.8467566 1.3618766 -2.8080654 1.5486847 4.3248825 -4.025675 -5.485264 2.279314 -1.3891305 1.1140534 -0.5628414 0.5719777 1.4520526 -3.654787 0.34518617 0.24190874 -2.4626472 -1.1298527 0.27990258 -0.11953996 5.8438363 3.1666267 -2.110974 -1.6005996 0.7655411 0.5559927 1.7946997 0.3661102 2.7610128 -2.7242754 3.2867002 0.95159006 -3.5283895 0.14883015 4.6671042 -0.7563161 -2.243651 -0.19235687 1.1599606 0.6767025 -4.103802 1.6876324 -1.1557732 0.23398037 3.1285162 -0.28291306 0.47522238 -2.2043948 0.019505054 0.4854794 1.7945187 -1.0358931 0.42758 0.54051363 0.4993617 -4.0134683 1.6728506 0.94607127 0.0075425245 0.8585084 -0.34227037 -1.9670267 2.5524516 1.3608193 0.89874727 3.703156 -0.12824468 0.5683916 2.4570289 1.1266754 -2.2577703 2.5159736 1.2556198 0.07383472 2.6371052 -4.03212 -1.504859 -1.410403 -4.531811 -0.28822777 1.7856036 0.04477123 1.034363 -0.51316935 2.167453 5.325234 1.7987992 -0.45161062 -0.8582654 -0.5415928 -1.1764755 0.35228392 0.26155835 -1.7815087 0.3296293 -1.3502895 -0.66116756 -0.25368133 -1.3025874 -0.12735659 1.4289258 -1.0283508 -3.2573395 1.0050063 0.5882135 4.655193 3.1668634 -0.1687893 -1.9472594 0.4443771 1.1060903 -2.110183 -0.04694619 -1.2287567 -1.696017 1.0023134 -3.5673106 -0.010877483 -2.1447186 -1.731672 -0.1879608 -0.08533926 1.2437521 1.6355226 0.37528437 -1.2387089 0.79955864 3.5779426 4.6978106 -2.8560941 0.11092809 3.2223597 -0.0075694025 -1.2290158 -3.9097636 -3.3117945 -4.7577214 2.8839066 2.2081919 -1.0179276 0.6676768 -0.8364602 2.6574092 0.9768314 1.6456332 1.0032072 4.510325 -2.091214 0.9913818 -2.5213892 0.48167676 2.09963 0.5313922 1.0030379	Cumene hydroperoxide is a peroxol that is cumene in which the alpha-hydrogen is replaced by a hydroperoxy group. It has a role as an oxidising agent, an environmental contaminant and a Mycoplasma genitalium metabolite. It derives from a hydride of a cumene.
70678678	0.18131214 3.104022 -0.16483241 -4.671647 0.017698117 -5.84128 -2.1679776 2.9121861 -2.2712746 4.0845313 3.3668914 -4.316788 -0.11023314 -0.9333641 0.2072371 -1.6885988 -0.52305084 0.41918895 -5.5060825 2.7991724 -6.082923 -6.0791306 -5.080539 -6.4259095 -2.704995 4.1994104 2.176618 3.3461146 -2.0613499 -4.823771 0.28517425 -2.2342973 0.020242944 5.587759 5.0471067 2.6638844 -0.9182346 5.552988 -0.71136403 4.6322384 -3.9761102 -2.1378353 1.5825151 0.004866056 -4.465914 -1.169611 0.40991503 0.7439483 -2.3194883 5.3332105 5.6272955 -0.40169388 3.4168644 1.6510293 4.2854695 -0.5272921 1.6771485 1.5588655 -0.899431 -0.5370213 0.8391402 -3.0857015 2.0950246 5.6638603 -2.6166801 1.0317174 1.4049456 1.1761612 0.4601249 0.102095686 -0.27526778 3.5071902 -4.772372 0.48168194 -1.4247835 -1.4068741 -3.1696434 1.0027717 0.91282594 3.5793667 -5.5431933 -2.95612 0.5476621 4.816355 3.0109088 -4.056336 1.8783562 1.0175751 4.897821 -0.5819725 -0.8636432 1.9349804 -0.09604996 2.7642663 -2.008093 0.83399063 -0.09133549 -0.79606855 -1.0658408 0.16218626 2.7932177 -0.2572823 -4.0005193 -1.7863038 0.8425776 0.18950221 -2.0631254 -1.5993875 -1.1298784 5.0675797 -3.6529691 -1.1184645 -2.848698 0.18859965 3.5519748 -3.7993107 1.4079549 2.736888 3.2587013 4.615444 3.2561734 0.77224874 -4.422116 -0.7933671 2.6789672 -6.5813084 7.8899684 4.3074145 -1.7322851 3.0185866 6.1493874 0.42069057 -5.5503764 3.8878174 5.874594 -0.0961609 1.5273871 0.29622477 8.881254 1.5698204 -1.350729 -0.7918581 1.598796 5.172861 4.954165 -6.3578773 -2.3324492 5.727558 -5.7531343 1.843716 0.99769574 0.17838673 -4.1860456 1.5285027 -0.28735664 -1.0662122 6.4167113 3.7506692 5.0507693 -2.461544 -6.0457397 0.80038714 -3.1256278 -3.3976943 1.1716388 -3.9527197 6.4945745 3.7798324 -4.9347796 1.3141505 -0.34003416 2.9320676 1.1905465 0.008709326 -0.01774624 -2.6624274 5.5836473 5.1243944 -5.001637 -5.627925 2.6910787 0.25728977 -3.8076007 0.9676252 3.902133 0.16345905 -2.8277657 0.10322201 2.0153546 3.1300662 5.678823 5.6379848 0.09743613 -2.176685 -2.5446565 1.0997818 1.6938305 1.7318902 2.688162 0.8554039 -2.551519 -1.9285674 2.3552244 5.0989666 -1.0376521 -1.3444759 2.3253386 1.1642135 1.9094504 3.964445 0.704094 1.0277951 1.3203233 -2.5612717 2.7273118 2.1363318 -3.8714314 -0.6129337 2.1290562 -1.0726366 1.0649971 1.4592689 -2.6013846 1.7724358 -6.428275 -1.3783548 -2.989323 1.026223 -2.9533486 3.7484326 -1.851767 1.7260967 -2.7669911 -2.8406787 2.6452434 1.574082 3.5849319 0.35645282 -0.1324957 -0.3383091 1.3355668 -0.2600252 -1.6406448 -0.31765583 0.047533154 -2.66247 0.274596 -0.22455558 -3.7748265 0.18090671 6.414971 1.5765567 -0.073441505 3.6479487 -0.915781 1.2530994 5.012 -6.081926 0.79959744 -0.8179397 -1.7297416 -2.624715 -2.4802933 -1.7562029 -0.74732107 -0.0047144145 3.4933007 0.16875166 5.976035 -1.2995175 -2.6954496 -0.041162554 2.0257392 3.036303 4.529251 -1.8937281 -1.2298657 -1.1068962 -1.50423 -2.299809 -4.49517 -0.80813706 -0.4941122 0.505561 4.105484 -2.3122423 -2.1522841 0.5633553 4.0414886 0.41049752 5.997834 -1.2496848 4.402445 -0.8896443 -1.5858784 -6.9125323 2.0856762 -0.9129563 3.3030715 3.1249268	L-pyrrolysinium is an alpha-amino-acid cation that is the conjugate acid of L-pyrrolysine, obtained by deprotonation of the alpha-amino group. It is a conjugate acid of a L-pyrrolysine.
46224587	1.3454337 33.791164 15.993914 -12.975597 6.7980833 -68.19115 1.719215 10.023339 27.67212 15.483072 6.5186896 -30.655 -25.969215 19.061583 11.122715 -14.30274 13.101776 -12.266212 -86.7441 32.569695 -27.568586 -46.47048 -29.756815 -35.769573 -35.26253 20.68198 5.790188 32.28664 -5.9329367 -25.229635 6.4862137 -10.949816 6.140789 35.42753 64.243195 7.6639695 -20.860548 51.796577 1.5701987 11.319136 -39.338528 -5.4406214 -9.626184 -4.255096 -28.519482 0.66683346 -6.627341 25.13659 -3.932225 70.49405 34.121723 -1.8650323 36.311253 11.043167 53.517662 -11.535892 -8.028819 22.001944 -12.193252 -10.888959 7.2784796 -42.115738 4.744444 40.581455 -6.3695273 0.16754636 9.3767 9.454854 4.89556 -25.615198 0.7808211 12.109539 -35.231827 26.455061 -1.3286784 -15.73763 -49.786545 46.242817 -2.3249536 11.233613 -34.481262 -23.938114 -12.878768 18.510536 16.484438 -4.569706 36.040413 15.018796 43.402206 -22.879013 2.1710582 6.408292 8.879857 3.4961178 -2.493457 -15.803793 30.339207 7.4792624 12.409478 2.5956342 36.520653 8.525497 -47.411682 -2.9179432 10.145095 20.825388 4.143581 6.9125743 10.902117 28.636005 -27.910503 25.68356 -0.91207993 -8.401309 44.098415 -26.163086 -16.597975 18.778263 42.06341 36.52444 49.033733 15.025375 -50.052696 -11.301889 21.106895 -82.18644 57.766594 42.339546 -32.982655 34.320095 20.103973 -1.8413206 -38.69407 50.66392 76.16476 10.203194 25.884174 -2.941473 63.031456 37.629517 -35.841385 3.1059513 10.586539 17.575697 82.81119 -45.258144 -30.997425 63.79629 -50.243786 11.533785 36.131443 12.19489 -40.149826 14.232832 -11.43301 26.772394 64.02965 48.223816 80.17757 -14.697678 -67.582634 8.187888 -34.646347 -14.437444 28.631136 -6.3515263 94.31239 35.62117 -37.329952 11.356558 32.510708 48.15312 18.980677 -6.6172094 -12.873215 1.5007675 58.186466 40.588398 -28.849792 -25.382011 -28.451548 8.976652 -36.606346 2.386743 17.722834 -2.9644923 9.928475 -22.638367 16.922915 10.54237 22.250889 40.578625 2.1990962 16.386875 1.0282078 23.451296 6.22936 15.204319 11.347306 8.475834 -10.459766 -5.2730827 23.614689 44.77052 20.738646 -14.41947 -7.535514 2.8764634 0.33371222 28.982859 -0.7899628 -9.35175 -16.140348 -26.419281 -17.081835 22.215328 -18.023693 0.36448163 33.295204 -25.409384 -14.911886 1.4449717 -9.430446 34.929596 -42.51184 -26.441402 -37.81246 7.778412 4.561307 22.342028 5.0672913 12.294145 -1.167059 -3.9091072 -5.167345 4.4853935 57.43675 -1.6097162 -44.918736 -15.234197 -13.496292 -10.973269 3.6328773 -9.28254 32.87352 12.28128 5.898377 -26.371286 -11.531153 5.4593053 18.478203 6.6040187 -20.35803 18.594769 24.2115 22.804089 7.869269 -57.417515 -31.245794 6.222596 -19.035753 -25.818632 8.37996 -9.496184 19.83721 -12.767305 22.025831 1.0920519 37.267532 -10.628869 -6.9416666 -2.7286887 5.938841 2.53204 48.750916 62.786995 -10.675362 -30.984575 33.059513 10.303614 -1.5772337 -15.352847 -4.001222 -5.269891 43.232754 -17.968697 -13.644683 -19.474249 43.157345 17.772701 24.32547 -11.033927 61.14311 -5.0052896 19.71668 -52.906605 1.9515871 -12.510535 30.497864 20.757683	PIM6 is a phosphatidylinositol mannoside having the phosphatidyl moiety (with specific O-acyl groups) at the 1-position, a single mannosyl residue at the 2-position and a linear pentamannoside at position 6 of the inositol ring. It has a role as an antigen.
45266794	10.015909 11.135012 4.162354 -22.395576 10.351416 -12.443373 -9.204426 21.604935 -19.8744 12.082707 15.31622 -35.683582 0.15414745 -10.242602 -8.850677 -10.364021 -8.712528 20.291174 -29.604826 -4.4199934 -20.60523 -14.077629 -3.0194209 -47.893066 -8.901366 36.738 1.2326226 31.397669 -18.914467 -17.369463 6.427369 -16.661552 -3.181104 19.239952 23.055532 16.178877 -25.1172 50.88516 -12.352902 24.447775 -11.264136 -34.988895 0.2901429 -4.251866 -34.01478 -2.2979403 -11.428619 11.100928 -1.2601725 23.727213 21.207716 11.07099 19.479223 18.051992 17.690712 -25.760086 5.8168287 -2.3120015 2.8145425 -9.475963 -7.478211 -39.271343 2.5820367 46.570534 25.493055 -3.2825973 -4.5282407 -2.8409462 10.14845 -11.242918 -3.520238 -8.424979 -13.949658 21.19599 -3.194327 -1.2113738 -0.89845705 20.84529 4.5310125 3.2755427 -25.3324 -7.0293117 2.9734547 25.516087 7.5441585 -2.818929 15.467009 8.516064 43.633305 -23.264753 12.759213 25.943323 21.647018 -8.380292 1.4856884 -2.7291129 0.6992162 -1.0865173 18.03246 27.598192 19.063898 18.135826 -20.048126 -1.1303661 -26.575909 21.253262 4.6297865 7.3952174 13.075266 36.631042 -15.698487 21.368095 -25.97244 -4.7401624 8.973135 -6.549698 -1.4796547 13.529511 23.278776 35.67715 39.808674 17.860628 -29.956459 -1.8232683 12.307683 -51.160385 24.835728 36.932545 3.969455 20.360737 41.86389 -26.543392 -14.256893 14.495544 24.30383 -9.495512 22.976202 13.338986 45.709618 -5.5791636 -26.24896 4.3595004 3.5764806 18.4594 36.967632 -47.63032 -18.785275 38.748447 -26.965992 6.0329833 10.594464 -0.29169714 -22.839102 7.550746 -19.90269 13.307252 23.968742 35.616425 50.509106 0.12121752 -34.904556 7.6220903 -22.749891 -27.85824 24.415152 5.9875026 19.84664 34.322304 -14.682922 26.10137 11.446152 29.767952 -6.5383677 2.0945306 -10.665972 -3.8987992 44.15139 20.37011 -46.31685 -47.54875 3.7787352 6.303861 -16.364492 4.2718673 28.055616 15.471602 -4.207291 -0.35926396 22.956276 34.331005 7.064931 44.38089 -12.840466 -2.3321562 -3.6513453 7.9026613 -1.7051594 26.409044 20.575428 6.4676814 -24.577293 -3.629896 13.037087 11.919797 8.421607 -31.733183 2.5307508 1.7617396 -2.0791478 1.3120053 -12.203526 -4.9695573 19.940176 -34.650166 1.2341417 -4.6621246 -27.197128 -7.3808746 28.128292 -16.747536 -10.527169 15.768117 -18.744728 16.468666 -64.03541 4.78966 -20.924711 -0.91359836 -24.842379 29.600674 -1.3348038 4.2697845 -21.045317 -12.604703 0.3050121 1.1740196 40.145084 3.8508408 -13.256259 5.705431 -6.5672183 -15.560506 9.749918 -6.2779746 11.551139 12.87731 10.116778 -10.210376 -13.144038 24.374254 22.108185 -3.8363302 -7.3403563 13.54478 4.2560887 -7.9141955 20.80254 -31.144907 -28.792063 -14.622813 3.143755 -20.930923 -2.186342 -14.939712 17.044088 -0.7938777 1.3537517 -29.215702 28.500914 -11.370856 -21.800493 -15.47811 0.7564715 5.6116605 3.5968418 36.75597 -16.311026 -19.761448 23.954 -18.518856 -19.21513 -9.668808 -10.935475 -10.537956 31.046564 9.285338 2.8697438 -2.1705651 25.250847 21.393667 25.254805 5.12369 22.897173 0.27439567 10.6520605 -28.039991 23.650948 -5.3860717 16.002651 21.49486	Alpha-mycolic acid is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of hexacosanoic acid substituted at position 2 by a 1-hydroxy-16-{2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl}hexadecyl group. It has a role as an epitope and a bacterial metabolite.
70678681	-5.441537 8.258642 3.8947818 -0.54565233 1.1469014 -28.918087 3.3618884 0.19721365 15.934692 7.006933 1.9658477 -7.7042913 -12.231596 7.0562873 8.117575 -5.2967696 5.7882295 -12.551579 -32.609528 15.874598 -9.69004 -21.307585 -15.150041 -7.6746473 -10.757852 1.5612154 4.0545425 9.344219 -0.29506475 -8.667067 2.3001027 -2.99322 3.7440934 13.51542 20.703056 2.3908796 -7.873999 15.081354 3.4120827 -0.36936268 -13.584426 7.080518 -1.1720531 2.6476202 -6.063914 -0.30171657 0.4143874 8.412081 -2.7959468 29.219547 10.186594 -2.8349173 15.320086 5.0146813 19.922743 1.0649868 -6.8163843 14.27226 -5.3810945 -4.6637273 8.048721 -9.478588 2.0829568 6.974587 -11.331558 1.4145002 7.693502 4.8916073 0.42510396 -8.7400875 2.800906 4.8186264 -14.642245 5.0432425 -1.1892574 -9.911391 -25.147194 15.962833 1.4053202 5.3442135 -12.482196 -10.932188 -8.373504 5.2622547 7.534787 -4.53377 9.4617605 4.629804 12.412802 -3.7438793 -2.1704888 0.10637014 -1.6191107 7.520083 -3.061157 -5.359383 15.025319 1.466545 -0.50529194 -3.9214973 10.763401 -0.38293514 -20.162067 -0.116321415 11.16494 4.465081 -3.791934 -0.114100546 2.991187 8.05721 -13.862969 7.7262 4.313993 -2.9361622 18.912153 -11.713737 -4.5888824 8.924107 12.301557 13.549001 13.1528845 4.3063583 -15.655599 -7.4712977 11.435884 -25.248358 24.375874 10.532809 -15.725359 12.089152 1.3045074 6.044977 -17.633093 24.282267 27.200832 4.978158 8.187003 -5.482514 22.64384 18.617582 -11.107302 -0.9274845 4.0393806 5.976446 31.59828 -11.375041 -11.099095 22.998215 -16.092722 1.6959714 11.961907 3.6584253 -11.229436 4.525607 1.1750842 7.2826443 24.710606 12.72603 27.4173 -5.217562 -25.240929 0.8017878 -14.4595785 0.3022203 7.8819394 -4.572643 36.753914 10.803787 -17.276833 -0.6435996 12.714098 15.942125 12.603431 -2.3666506 -4.736069 0.89612687 21.28636 20.090689 -4.637872 -3.763204 -13.665969 5.7096257 -13.764422 1.236114 2.4400115 -2.4492033 3.103599 -9.938299 5.5439687 -0.625448 10.671154 8.36024 5.6039276 9.610945 1.2158462 7.878392 4.730546 2.1850996 2.3745604 2.7565305 -1.8052661 -5.482551 8.982551 19.027122 7.3247647 0.16235535 -1.865787 0.9222605 -0.09876803 11.650269 1.2468269 -3.8533912 -9.858638 -4.3378506 -5.4212065 11.885925 -3.374631 -1.7301652 5.7639117 -7.45085 -4.1525755 0.7219656 -4.4505424 13.486284 -5.77619 -13.300251 -12.810869 6.8750057 5.6560807 8.414044 -0.4066044 5.5894427 2.570839 2.000415 -2.8144872 2.3609118 14.6364975 -1.285402 -20.778364 -8.952604 -3.3474264 -1.1299398 -0.39086872 -3.7465773 9.570945 3.038189 4.6796947 -10.860147 -5.143734 -3.0729108 4.6268854 5.841254 -7.1982155 7.603236 5.729261 10.398319 0.62064093 -19.507286 -7.8968086 4.229671 -7.5282154 -9.591823 3.972888 -2.0199568 2.4708927 -6.824431 9.036183 9.282318 13.545563 -2.2495828 1.6341939 -0.5206074 2.5349364 4.2085176 21.601913 17.687626 -2.756193 -9.764604 11.766586 8.014196 -2.2393396 -3.3861542 3.3032432 2.992909 15.577997 -14.002077 -5.256517 -4.792999 18.031824 5.00222 11.0818615 -10.904 24.664885 -3.4265232 5.1902637 -21.357758 -4.6406116 -4.604505 13.391771 6.217546	Beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino trisaccharide comprised of an 6-sulfated N-acetylglucosamine residue linked beta(1->3) to a galactose residue, which is itself linked beta(1->4) to an N-acetylglucosamine residue. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.
449293	3.1784832 2.2034857 -0.7924353 -0.89713335 -1.4149021 -2.8554885 -3.4276292 0.86547536 0.7703402 2.7070308 1.2626565 -2.3838017 -1.1993585 4.785063 -0.57239276 1.2055991 4.750817 -0.6694197 -3.089755 4.1982355 -2.4876938 -0.44816437 -3.4439979 -1.6356126 -3.1446135 -0.6742748 0.5602582 5.0724826 -0.4581262 -1.2293246 0.6326222 1.2518516 0.118799426 2.6832578 4.673199 -1.3537238 0.24736229 0.521121 -1.5546097 -0.7845314 -2.7574756 1.491315 3.131845 1.9542762 -0.9208472 -0.104070954 1.6110306 -0.6265117 0.22115692 1.660012 1.554629 -2.674358 1.6959532 -1.3827572 0.10702649 0.17805022 -0.32924297 1.3673457 -2.3107462 -0.76426226 2.5352852 -2.095416 -1.1730211 4.633564 -1.6194721 -0.9121228 -0.80056685 2.088877 0.27435783 -1.6679757 -1.8947433 2.0276995 -1.7538558 -0.043624412 0.7599006 -2.2568686 -2.5746598 3.8012075 2.015904 1.4293348 -1.8440412 -1.0198759 -0.30183223 4.076524 0.56996566 -3.3619292 3.126933 -1.9700303 5.5806093 -3.7741654 0.67235494 -0.754675 -1.0578877 0.98619926 -2.1368172 2.1914709 -1.2299068 -1.1434532 -0.8323198 -1.2625753 0.8741727 -2.801064 -4.1195354 0.18099701 4.179345 1.5107807 -2.3261297 -1.6256602 -4.1202707 3.9965687 -1.6962007 0.32005733 3.5337594 -0.8212559 4.5298357 -4.3093805 -0.16509584 1.877077 3.896509 1.7952567 0.5326545 0.13402742 -2.2536047 0.35058624 2.382627 -3.7463744 4.923276 1.6804012 -2.1239126 2.2113256 1.3737719 1.7484711 -5.0404916 3.363937 4.0447783 0.08670764 3.6278837 1.232697 1.3846219 3.7366395 -1.2678621 0.21626239 0.57970583 0.77862525 2.2490444 0.83009326 -3.2986686 5.1627955 -2.1233976 1.58124 0.7673604 0.28644887 -2.5180142 -0.5685629 0.6072246 -1.7311474 3.0239427 2.3830063 2.6539385 -1.3327521 -4.934841 -1.2009617 -5.04533 -0.28976393 -4.2551923 -3.170836 5.772215 1.688871 -2.275067 -1.8154998 -0.9821407 0.08620259 2.469874 0.7206873 -0.6272699 0.018146023 -0.084773615 4.5700245 -0.032459855 2.6774197 0.06057991 1.2507288 -1.0713719 0.5638037 2.1777377 -2.1164136 1.3538182 -1.9330919 -0.111514345 1.4384313 3.843398 1.539875 1.1634858 -1.6391368 0.06203124 2.6966531 0.58687675 -0.20187205 0.68233097 3.3442416 4.158298 0.12709537 1.3893545 1.3202236 2.7313669 3.1300817 1.1442226 -1.0418917 -0.023316033 3.20797 1.6512859 -0.690958 -2.4192822 1.145485 0.3409772 2.6145384 1.397064 -2.296118 -2.786726 -1.2512685 2.0411067 -3.8885956 -0.7993719 -0.8267665 -0.3830653 -2.4224901 -2.7897336 -1.3445426 -0.49835044 1.2316172 -0.3539685 -1.2956356 2.1921625 1.4932029 0.19418436 1.7564679 1.9383594 1.296656 -0.66658276 -1.3466643 -2.5384798 -3.512847 -2.0236266 1.100645 -1.3211464 -0.039340395 0.60349125 1.4888844 -1.6110933 -2.5152545 1.8636342 1.1974335 0.57180905 0.18452664 -0.118144654 3.5635355 2.0964935 -3.901752 -0.33720025 0.108958706 -2.473807 0.9658227 -2.0662997 -0.6637075 -3.4052079 -1.8442683 -0.11682387 -0.73789555 2.415556 2.0611181 -0.26804423 -1.3309351 -0.7171689 1.313922 4.064442 -0.6951196 -0.43417996 -3.1726282 -2.4581969 -2.5255811 -2.0577912 -1.5130453 -0.24492148 0.027709186 -0.92881805 -4.268507 -3.5921662 -1.6025524 1.7729243 0.5385675 -0.508203 -2.5166543 5.5477467 -0.8847449 -0.51816183 -5.251533 0.18118042 -0.5208645 0.42460442 2.0852332	Tropine is a derivative of tropane having a hydroxy group at the 3-position. It has a role as a mouse metabolite. It is a conjugate base of a tropinium.
56927694	1.5845761 6.8049164 -4.833371 -2.6927347 0.26837295 -6.4228725 -13.158046 6.941682 -2.386386 8.908776 16.713985 -15.439045 -2.311693 16.552689 0.87796926 -8.597773 12.630895 1.0013089 -18.25492 9.313402 -14.027586 -6.7271366 -4.0426073 -9.656339 -2.4281573 1.1213491 -0.61280555 15.509709 -7.504101 -11.023991 -3.4113464 -5.989574 -0.3478142 13.338673 5.223344 7.4350524 3.760244 12.431943 -4.6793613 0.73157436 -5.027452 -4.5966225 5.204574 -8.099917 -8.328093 -2.791423 9.686629 -6.480534 1.3699013 5.3564095 11.362889 1.4981344 12.229186 7.6078625 -3.5688577 2.8705268 -3.5477521 -8.349199 -7.292131 -4.4698334 4.254995 -5.4680867 -3.4505987 7.6169405 0.7136917 1.0212768 4.9548373 4.1450806 1.9490739 5.817399 0.22492903 -4.5799727 -3.1395316 0.7061162 -2.1230717 -9.177628 -3.2286673 14.617395 18.49287 12.391702 4.242275 -5.0493994 -1.2008748 10.16865 3.0619419 -4.760427 0.72075653 2.1364427 22.873209 -8.402547 -4.1997747 -1.9946123 -0.08702509 -0.42251763 -2.9372528 6.5265102 5.6280136 -0.024731085 -2.346447 7.722299 -1.6606092 -7.710942 -8.97292 3.1529193 -5.237339 7.5420237 1.4045362 -6.0653853 -0.4739158 12.2423 -13.818864 1.0980484 -6.1908813 -5.133113 5.2743177 -0.7162336 -3.434904 1.0876354 3.4133406 15.452581 14.131032 -3.0257254 -10.317267 -4.4929557 10.4657545 -17.539818 19.680351 9.523544 2.489937 14.885718 15.133727 -8.344827 -15.241982 9.923741 15.691081 7.0177455 8.317573 1.7437156 10.724785 13.3572445 -9.672312 0.48256612 -0.1770669 8.065025 15.431547 -13.501936 -10.647594 13.787032 -9.063009 0.39811486 6.51589 -10.073852 -15.218808 1.9332969 -5.24653 -3.716102 8.822281 7.7313385 9.309253 -5.5553975 -6.520387 1.7654438 -16.423487 -5.7587504 5.854777 -5.8456073 16.294434 8.258774 -12.651027 -2.1302533 4.4632096 7.354135 10.542 1.2519234 3.231349 -5.9077115 12.281406 9.856495 -8.487063 0.42724937 8.595567 7.6618743 -8.883192 -5.0958486 8.344907 0.06896573 -13.489189 12.388619 3.9072423 7.5654745 14.524452 9.445655 0.6979705 -1.2032144 -3.4791327 -3.7192285 7.042015 0.71810436 -1.4775239 4.8827076 0.0723002 -12.36316 5.262432 9.763997 -1.5904446 4.399905 -0.076284066 -5.5736666 6.1242137 6.940723 -7.400025 6.7414455 5.985226 -0.8543108 9.0305605 1.2029417 -5.243361 -1.3041425 -8.194519 -2.2377412 4.8888073 -9.0345955 -13.403206 -3.5239046 -16.27169 -5.4300957 5.8778253 -3.280103 3.278826 -3.2820008 7.7862887 15.506784 4.960171 -7.260729 -0.1445177 4.0719585 7.8075905 2.2423396 -1.8475494 -4.616063 1.0563631 -8.95932 -7.0177774 3.8894808 -2.2446876 -2.018386 15.6067095 5.11 -12.118847 0.63615745 9.797045 13.562629 10.098194 -3.668325 -9.981 -2.186341 9.569195 -8.658612 0.6357576 -13.051963 3.4457092 -4.238857 -9.340412 1.4557035 -6.9154754 -5.0991144 -0.16375348 -1.8649999 9.188457 4.9878635 6.413568 -9.523389 5.11292 18.734697 19.28013 -3.318758 2.313414 2.771076 0.74827623 -10.565653 -20.247433 -6.643738 -12.109181 8.463033 15.009493 -3.936136 0.01381059 -4.11416 11.53179 7.966245 11.341717 3.7774854 18.58381 -7.0086565 6.269978 -15.981116 4.002456 5.551531 4.9793577 9.967345	Alexa Fluor 430 is a methanesulfonate salt, a pyrrolidinone and an organic heterotricyclic compound. It has a role as a fluorochrome. It contains a triethylammonium ion and an Alexa Fluor 430(1-).
52952438	0.8424835 6.469569 1.8388691 -9.063915 -0.85681015 -8.921631 -3.5076098 4.525447 -9.204226 6.509721 11.28382 -10.482459 3.6895344 -3.775496 0.8728802 -5.10618 3.1847463 3.339015 -15.896856 5.8825283 -6.873542 -9.151203 0.009935617 -15.508294 -4.889635 7.231215 4.109774 13.958216 -5.2280965 -12.455347 -0.18678764 -7.6275387 -3.9203253 10.629813 10.140157 9.93083 -4.4068465 16.637941 0.4183477 10.314008 -3.6313648 -6.129305 -2.622365 -5.342386 -10.208425 0.2554099 -1.1808047 -0.05814734 -2.771 9.686848 10.719338 3.4350715 8.178297 6.8318396 7.63772 -3.3302693 2.995144 -0.9662249 -1.1387773 -5.522941 -2.5098536 -10.861601 3.9403756 15.259304 0.3377447 1.6644365 4.3420157 -0.6893502 6.5247974 -1.8420473 2.6873739 4.384912 -10.9729595 6.2698393 -5.4478836 0.563349 -6.9911423 7.51632 5.6171656 7.9934587 -9.372625 -4.2724705 -1.3745434 9.829536 7.908258 -4.4286838 0.93904185 4.895064 14.885644 -5.174332 0.6594272 6.224281 5.650578 3.6386402 -1.7221373 1.944185 1.841343 -2.4148378 4.3140893 2.9320636 7.781628 -0.48574388 -7.986353 -6.0504837 -8.469943 3.362511 -1.6261135 -3.4520013 1.382535 13.322159 -8.579191 -0.9963701 -16.89835 -2.727568 0.7163501 1.2529931 -2.2679048 9.529125 2.1648865 9.643799 13.495362 -0.25822282 -2.6509638 -1.7862164 6.4394407 -19.840256 14.95361 14.902678 -3.2472541 10.8903 16.347948 -7.0769167 -11.01307 12.427618 10.084245 -3.2200713 0.2980188 2.1894886 20.099949 2.7918036 -7.293274 -0.6620531 -2.3176918 6.41482 12.602558 -20.772108 -2.9862478 10.688052 -9.1353 2.1928186 1.5193744 -0.762074 -11.27381 4.801328 -3.3258665 2.1275764 8.313545 9.960974 17.383942 -5.969699 -17.29287 3.052849 -5.1429453 -9.614974 8.824198 -3.924907 12.261808 13.796884 -9.454403 7.984518 2.780771 11.286743 2.201448 4.572522 -0.8901012 -2.048997 18.255384 8.990011 -13.645188 -14.148514 6.341848 0.18746057 -9.365992 2.5888445 8.962414 4.38795 -9.564154 4.5271626 4.037155 8.371582 6.083835 14.470092 1.790895 -2.598579 0.046955448 1.3182948 8.402123 5.706199 4.8379774 1.4712186 -7.165997 -1.1617873 4.752 4.313401 2.335962 -7.5417204 2.3306937 1.7934856 2.1246605 3.9531832 -3.6821246 1.9517838 8.021979 -9.719377 4.671975 0.14751711 -7.874931 -3.1946201 9.121297 -1.7895051 -1.4822683 10.8419 -7.563073 7.71303 -20.049618 4.978458 -3.6744952 3.6129436 -7.563042 5.008064 6.2789226 5.7253184 -8.306164 -9.708607 4.7451167 2.685913 10.780209 -3.1243923 -9.1174755 -2.5850008 1.507787 2.391668 2.3592832 -3.626736 1.8706312 0.16100755 -0.60070693 -1.4915707 -7.5801506 7.635127 10.504113 1.7042556 -0.18729264 1.7915099 -0.97846174 -3.9683154 11.428963 -5.064162 -3.753914 -5.3038964 4.137608 -10.757551 0.08575907 -3.8952744 5.9134083 3.7774162 4.779789 -2.6142209 9.26015 -4.535808 -6.0332623 -3.7736483 5.3014526 6.3378973 6.8250303 6.920313 -5.3033214 -2.478211 5.057878 -4.5786905 -12.505192 3.158751 -3.9757812 0.99046814 9.456608 5.3493233 5.958001 -3.6822784 7.9539027 1.276457 11.981289 1.4082687 7.6235094 -5.017247 2.997583 -11.306648 5.822145 4.478989 6.3531685 8.148893	Malyngamide 3 is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a gamma-amino acid.
124079390	-3.8767226 2.8404913 0.88438046 0.30726677 2.8133385 -13.522631 -0.123015895 1.0179917 2.7828505 6.4394894 2.1843987 -9.780173 -3.5207841 5.6906548 5.046626 -4.434854 1.5523624 -3.675239 -19.907124 7.6916943 -7.9247503 -7.082837 -6.0281205 -9.799331 -4.6562557 4.997391 -0.53917813 6.8523417 -6.962083 -6.272879 -3.144597 -1.7585025 1.3897347 10.518292 10.117487 2.849304 -8.805303 12.603764 1.2215092 2.814921 -5.2310214 -3.047789 -1.4866397 5.7750807 -9.184205 -1.7402493 1.5992569 2.6385925 -2.9633598 14.378105 5.8066063 1.8769629 10.395768 4.9613123 10.102884 -0.2902701 -4.8154364 4.7095337 -1.5058783 -4.3067565 2.297617 -9.714818 1.2715578 7.5590415 -3.9067354 0.6519528 0.23711303 1.7970484 -0.40638223 -2.4853706 3.1873977 1.2164812 -6.6250486 3.2740812 -2.1584454 -5.872766 -11.212733 7.690796 1.9707073 4.3698096 -3.99884 -4.9628234 -2.7671838 7.3543653 1.6486639 -0.58077765 3.5633328 4.6404085 8.031043 -2.3308659 -0.49679935 2.3048975 -0.20154297 3.1626139 -0.070727035 -4.1228676 8.514045 -1.383011 1.9709169 3.2741055 2.9685721 4.4025106 -9.63857 2.2072797 2.2039857 3.5570488 1.1281124 1.6358645 4.4462113 6.817567 -10.492513 6.817632 -2.000306 -3.5922322 3.806213 -3.3420968 -0.8693722 2.6070025 6.258931 10.658553 10.95757 2.458449 -9.646832 -6.3983727 6.434219 -13.666622 13.397326 5.5491786 -4.642961 8.809824 5.822802 -3.2198987 -3.7052736 10.416752 9.949755 -1.5063472 5.46229 -2.0203269 11.494285 5.6500134 -10.286625 1.3361999 4.8242636 4.805004 20.413212 -5.4636717 -7.6770697 11.857939 -11.064865 1.4553759 6.6480494 -2.5250747 -5.0188603 1.8054036 -1.9825711 5.077648 9.222118 7.7772126 16.206419 -1.4540067 -12.494429 2.7309418 -8.341651 -1.0865625 6.9896803 -1.0968287 16.077974 7.7912965 -5.7296133 1.0304453 6.564895 9.658627 4.351028 -0.92520225 -1.3691357 1.3222476 15.399944 9.695764 -5.954167 -7.3464265 -3.7068427 5.726035 -4.8656683 -1.8387066 5.341274 2.3588676 -1.4541306 -4.881825 7.222815 3.2970939 8.972885 9.737034 1.7176794 2.8942838 -2.7127326 3.887861 0.9957142 4.711447 4.1550107 -1.0769407 -5.459523 -6.0639777 7.5620193 8.757533 2.9118824 -3.4085793 -2.5695863 -0.97523594 2.6180093 5.181576 -3.8403292 1.394597 -1.3339959 -4.010801 -0.15703855 6.528525 -4.7497444 0.76777476 4.866018 -7.0060797 -5.1629295 -0.05490333 -3.0002067 6.5483794 -11.892796 -6.2767353 -5.1138353 1.166631 0.5458484 5.9834957 1.1788769 5.7680335 -0.59607315 -0.5113542 -1.6813145 1.4898212 10.904509 -0.45023027 -9.731582 -3.0625765 -0.33077577 -5.2212276 2.1419406 -3.0416372 2.186818 3.0161457 6.50226 -8.6435585 -3.6058896 2.9724941 2.5579712 4.586822 -2.5159776 4.811242 1.7819827 3.9778042 4.40453 -13.513843 -6.612357 -1.1029454 -1.0087194 -6.881695 -0.6416856 -3.2361662 1.7594678 -4.447008 5.901608 2.7809854 8.363837 1.7159998 -3.1526618 -3.0788293 2.4916472 8.514535 9.860994 8.100112 -0.5133033 -3.7707021 8.106902 -3.1993945 -6.136502 -4.408576 -4.11757 0.23062366 13.689125 -4.9576926 1.4784453 -1.6431401 12.144649 6.246016 10.784549 -3.7225838 11.762633 -1.4238907 3.1049006 -8.233122 1.367259 0.5432672 9.272351 3.066966	Glucoibarin is an alkylglucosinolic acid that is 1-thio-beta-D-glucose in which the anomeric sulfanyl hydrogen has been replaced by a 8-(methanesulfinyl)-N-(sulfooxy)octanimidoyl group. It has a role as a plant metabolite. It is a sulfoxide and a glucosinolic acid.
92136148	0.21277358 8.048192 -6.919581 -4.8580885 2.3801074 -5.005817 -11.278936 5.30182 -9.616834 9.322905 10.3873825 -10.32433 3.0080066 9.547614 7.5500455 -5.4505906 3.3842375 0.033427007 -11.909397 3.7229533 -7.0095305 -4.906818 -2.0568357 -6.4716315 1.9903648 1.0022544 -1.0232097 9.399648 -3.1522253 -11.050717 -0.56135875 -3.805032 1.6424932 6.7057896 0.5632966 8.118519 1.0188917 5.675791 1.3872435 0.5380615 -2.9727533 2.9902318 2.2341452 -6.46263 -1.5733622 -3.4052806 9.729211 -5.909652 -3.7330549 7.616215 10.213865 -0.42751783 7.4552655 5.1916275 0.65643525 -3.3676026 -2.2937598 -7.096125 -6.6203394 -0.1830461 6.145252 -3.7062852 -0.36086714 0.31298706 -0.5642016 3.369029 1.5168333 1.9599595 -3.854242 1.8801796 0.9089106 -0.5243062 -6.8845778 2.2579231 -2.4076362 -1.1955693 -4.032659 3.9494016 8.631199 7.945046 1.6600149 -4.666711 0.011280984 4.541796 -1.258666 -3.6028662 2.366794 -2.8112931 10.570201 -2.1039715 -1.2733916 -3.6547036 0.36932126 0.95196176 3.000166 3.5872252 1.9677594 -1.1178342 -7.000961 0.44781443 -5.940409 -4.908314 -7.879309 -1.4203715 4.677103 0.50616336 1.5993605 -6.616744 0.7296312 5.185507 -8.976181 -3.482674 -8.028404 -3.3670483 7.057465 -2.4032812 6.3951244 3.522185 -0.4360074 9.117616 4.2785606 -4.499703 -3.6546907 -1.5940719 11.119948 -7.8051076 8.087195 8.191369 0.49194348 6.486791 10.666952 1.5132182 -9.259197 2.995548 3.5625985 2.3793976 -3.5897412 -4.3454447 3.4885802 7.2626295 -3.8745358 -2.8477151 -0.41236663 3.1946743 9.182361 -7.7523203 -3.266655 2.6004045 -9.584338 1.8968391 8.729707 -8.283 -14.335075 3.1671708 -2.3192074 -4.0904245 4.5791645 1.1735594 2.2180126 -7.497928 -1.8788908 -1.7406834 -7.1387672 -4.3868694 11.415241 -3.1509073 9.261892 6.824917 -8.187395 -4.334075 0.42481837 -0.46717915 6.430155 1.2053362 4.170546 -4.24788 7.3384824 2.8383737 -8.296946 -1.78938 9.925859 2.2317011 -6.0892043 -3.2330532 4.5815835 1.6019826 -11.354609 5.6866183 -1.2778349 2.2897458 9.290636 -1.8079607 -2.4519446 -1.5346396 -6.2712736 -3.583056 4.830237 1.5934184 2.114691 -0.9512162 -0.9195233 -16.038746 -0.2013376 4.758447 -0.5515944 3.4522848 2.3159802 -3.528035 8.834257 3.501716 -5.9064007 13.420472 6.4333816 -0.24711567 6.8818793 1.9585767 -4.6246552 4.4219213 -1.0612454 -5.7312 3.651001 -11.17344 -10.837628 -3.5402772 -9.664242 3.2757962 9.84566 -5.3126097 3.8613703 -3.1796703 1.0912129 11.176515 2.0630786 -7.556465 -1.4335221 3.484949 -0.9031447 -0.62300974 3.7147307 -4.1442394 0.050613116 -4.5949345 -1.9971052 0.9343857 -5.6480536 -4.001952 9.273619 0.033342928 -6.0424643 4.604708 3.7702363 8.297558 7.5246134 1.3753078 -5.1667843 -0.89817005 5.5928454 -0.6269625 -0.110817045 -10.283617 0.011749163 -2.3665836 -9.246873 3.878838 -8.014753 0.2449954 -1.2070748 1.044895 2.5445976 6.6536236 1.3678708 -2.201797 1.4757179 7.6731606 10.62786 -9.402889 4.7257366 9.464672 6.518244 0.82783467 -9.382084 -8.908659 -1.4169503 10.314803 7.978862 -2.0189037 3.827251 -0.28805143 4.3670917 -0.4558643 1.7148693 4.2335925 8.002784 -3.8711827 2.8995163 -5.4986334 4.6479473 2.5171726 -1.5786366 6.74566	Hoffman's violet(1+) is an organic cation obtained by protonation of the free base form of Hoffman's violet. It is a conjugate acid of a Hoffman's violet free base.
6852391	3.9410806 8.444787 0.997068 -4.2395287 -0.115191504 -6.5869026 -8.491199 0.8882484 -2.3933303 4.9781156 5.6672716 -3.9501395 -0.63984877 5.5606365 0.5376959 -0.3739749 3.789273 -0.32316512 -9.490886 6.5664563 -4.155677 -3.1781063 -5.717022 -6.1600757 -4.664933 0.14810625 -1.0402964 8.991401 -1.9522464 -5.3733726 0.79185027 -3.051202 -1.66867 4.004264 7.5507984 -0.72039354 -1.2549603 7.6558714 -1.453797 -0.8706192 -6.724501 1.9902158 4.755447 0.17007422 -4.0877137 -5.338148 4.3152914 -1.5724398 -0.8263895 5.882715 7.6323514 -3.055247 4.365694 -0.84277713 3.3767927 -2.0795348 -1.2555119 0.7073189 -4.3868995 0.79570353 0.3123238 -4.565894 -1.2148135 12.210355 -0.38601637 3.6279285 -1.2244183 -0.7093939 1.4764974 -0.5396154 -3.8166625 4.5610747 -3.8748858 2.381384 -0.032646194 -1.6045173 -7.204884 9.07377 1.7110311 4.915953 -3.9755723 -0.8304154 1.3028098 4.153102 -1.9356498 -4.3536696 5.49776 -1.1042309 13.082323 -2.8455942 0.1708572 -2.5603504 -1.8056508 3.42593 -3.3370562 1.011239 1.1083628 -0.4057366 -1.6083304 -1.6013949 2.2699032 -2.5764916 -7.1235023 -1.5569795 0.67638564 3.83165 -2.4785771 -6.0302024 -1.4833704 5.814472 -3.2360027 -1.0882297 -0.598269 -1.8800888 6.599717 -4.504364 -1.2355151 3.7134874 5.12978 3.4919517 3.3864322 1.8302463 -6.599376 -3.313803 8.354555 -12.982817 10.982168 5.613311 -0.16902114 4.386516 5.2303395 0.41272786 -8.927982 7.8424253 8.237 2.4752681 1.5666057 -0.8792455 4.2839346 4.173629 -4.9502263 1.9667598 1.0162182 2.079809 10.264796 -6.210527 -2.844452 7.6618514 -7.007569 3.417058 5.1305747 -2.152102 -8.637882 0.32311285 0.45454216 0.7106556 5.5785284 5.182304 7.552569 -5.1904287 -9.255153 -0.509245 -7.023453 -4.272284 -1.8870492 -1.9056783 14.695161 6.791858 -7.0692506 0.6901483 2.4344435 2.4572253 3.9097416 3.879245 -1.4465947 -1.2873518 7.573522 7.3602858 -6.727885 -2.1733334 0.4862579 4.0683727 -6.505574 -0.2486615 3.2653675 0.42713004 -2.7744422 -0.53526473 1.4542093 1.8813531 7.2849965 5.405058 -0.22978105 -1.6190972 -1.9768332 -0.94087756 4.2780724 2.6497936 1.3683386 3.7684486 1.2574484 -5.4930444 5.206387 8.047328 5.523306 -0.4210112 1.2763743 -0.1928064 3.3222349 7.3999324 -0.59769875 -1.5524629 -1.8783342 -2.43613 -1.0435241 5.1404285 -2.129723 -1.238674 3.172606 -3.340105 0.98806125 -5.1550126 -4.0926847 1.126948 -10.204913 -4.022019 -1.6476918 -0.6805303 0.15070787 2.6478918 6.0452886 4.9549193 2.756534 -0.6548288 0.2456426 3.8132367 4.0263987 1.6222309 -4.82853 -1.6333913 -1.3916956 -5.92854 -2.0376556 -0.44911534 0.5053343 -1.6268406 2.4827638 -0.8498182 -5.254506 -1.3943614 2.9719737 5.9968543 0.33546367 -3.1225352 1.5301162 2.8563094 4.434661 -8.245167 -2.476712 -1.1016961 -3.3686614 -0.36112878 -2.0700343 -1.4623575 -1.8998524 -3.161737 -2.9802501 -2.0096323 6.047856 2.2301884 -0.65534306 -3.342555 2.8296447 5.4493957 11.687645 -0.4249267 0.80513054 -3.5672739 -0.4794094 -2.7131722 -6.9558654 -6.9381943 -4.899262 3.7710779 4.2293324 -3.4844327 0.80785006 -5.2416725 4.839407 0.15986148 4.2069235 0.19554274 11.170431 -2.138367 2.8997068 -11.567056 0.5357524 -1.491413 0.7837993 5.4484634	Butylscopolamine bromide is an organic bromide salt of butylscopolamine. It is an antispasmodic drug which can relieve painful stomach cramps (including those linked with irritable bowel syndrome), bladder and menstrual cramps. It has a role as a muscarinic antagonist and an antispasmodic drug. It is an organic bromide salt and a quaternary ammonium salt. It contains a butylscopolamine.
150968	5.23486 5.712174 -2.2470973 -1.6548553 -3.9747093 -5.362803 -5.310033 -1.8449802 2.4882512 7.246972 6.485393 -5.7293186 -1.3126291 11.343878 2.4819305 1.3054357 10.144178 -1.960373 -8.71611 7.023841 -6.2389593 -7.4556046 -8.670022 -0.3113878 -8.238731 1.9977119 -1.0900025 13.341916 0.3281849 -4.790167 0.4904433 1.7685508 0.13024989 4.904685 9.823687 -0.33538333 -1.1267971 4.012168 -2.836688 0.2517944 -5.721887 1.7473344 9.891895 -1.172408 0.17269489 -2.7264595 3.37752 -2.8781543 -3.4217649 4.4451184 4.9813743 -4.047861 3.5848804 -1.2330031 1.9410981 6.551691 -0.13436875 5.54635 -2.169253 0.17503718 5.0321417 -5.7026753 -3.4534853 7.384337 -2.6681619 -1.6037672 1.3958127 4.5661063 1.4988317 -3.2979336 -3.8586762 2.3108418 -2.9238687 -0.8092529 5.2168965 -5.679416 -1.6939892 9.619824 3.950729 3.6738162 -2.7018874 -3.187796 -0.915395 7.023921 2.144707 -6.5219984 5.118482 -3.458246 12.700719 -5.432438 4.807051 -2.8299937 -3.4519644 1.5824053 -2.7868075 5.0768814 -1.2337024 0.10349949 -3.9376445 -0.88023394 0.66948575 -8.764982 -8.903865 0.16948108 6.4876585 3.3185534 -5.4563103 -6.8815193 -5.4165106 7.6998763 -8.219274 2.823519 6.4849777 -0.15348943 7.715431 -4.7928486 -1.2546244 -1.942749 4.7479887 6.4385095 2.3926528 2.6738534 -5.3003507 -3.152569 6.8261976 -9.171871 7.7299385 4.6077585 -4.0713086 8.6475725 2.8626957 2.214167 -8.730427 1.246146 8.674848 3.6796813 6.8856215 3.213438 7.51039 6.686533 -5.6449776 1.7385418 1.5937879 4.905301 0.30086523 -3.0948527 -6.2369065 5.217223 -3.4393682 0.535629 -2.3763812 -1.9280784 -5.538513 1.848961 3.174331 -1.0578706 6.1510925 3.8348525 4.768625 -3.115654 -4.792997 1.8381451 -7.854883 -2.9519846 -9.590804 -3.182917 8.443722 0.33647597 -3.8041148 -2.0351384 -0.91952854 2.3169944 2.0333953 0.48534006 -2.0371857 -2.768945 -0.6253344 6.3632135 -1.8349137 4.325565 -2.6720433 5.4494915 -7.8376074 -0.84339255 5.3233094 -0.23649126 -1.3193862 0.56903756 1.5235709 2.2582996 7.814638 5.769926 5.581281 -5.661346 1.2110776 2.2074354 6.848898 -0.46741936 1.3626813 2.4026268 4.0433936 -0.68310905 5.5375223 6.1019216 5.8256335 5.7458267 2.352392 -1.2587986 1.0099508 6.1133175 -0.39488858 0.052396998 -3.9288034 -5.167681 2.987083 2.2051857 -0.034493417 -3.4640172 -1.3198667 1.660165 5.46022 -7.032053 -2.884339 0.8080751 1.7492553 -6.76219 -1.6574632 -0.035571508 0.65390086 3.0319865 -1.1202432 -1.3898898 5.7758303 -0.9260268 0.7850709 2.9352589 2.820967 1.5230634 -0.42572933 -6.889435 -5.946029 -3.855547 -5.305256 2.8230047 -5.165739 -1.9805441 0.7294768 4.5702996 -1.6136141 -4.32095 2.3216207 1.0683511 -1.3707669 3.2331173 -0.053302784 6.4545183 4.558704 -3.1763804 1.5372307 1.1075929 -7.450536 1.6010113 -4.1164813 0.9978061 -5.692496 -5.6753507 1.201723 -2.6839037 3.8654475 -0.77057385 -1.8196791 0.5013218 -4.6204524 6.533767 7.60117 -0.83315617 -1.7962406 -1.9322636 -2.2588081 -6.858675 -8.069421 -4.824113 0.0382767 1.5908009 0.49650863 -7.6386414 -10.838137 -1.1911094 7.774425 3.9190054 -0.14036286 -2.2318618 10.819181 1.2172961 -1.8958042 -8.6031475 2.7004187 -3.2850783 1.2399948 4.7807045	19-hydroxytestosterone is a 3-oxo Delta(4)-steroid that is testosterone which is substituted by a hydroxy group at positions 19. It has a role as a mouse metabolite. It is a 19-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a testosterone.
71300855	0.8908677 1.4781624 -0.27386975 0.9461838 -3.9240537 1.2252709 1.6560876 0.5636275 -0.5471141 1.9782473 3.4391396 -0.98609006 2.0507662 -0.18474424 0.87484837 -2.9036274 -0.9522506 -1.3675933 -2.999134 2.2970703 -3.1202288 -0.12803224 -2.4748843 0.43669116 -3.5373647 0.15286082 -2.1164327 0.8983795 -0.33881184 -3.5535762 -2.7038867 -1.4146993 1.0787704 2.7812097 2.27887 -0.23828363 -0.12707403 0.65093756 2.647591 0.9715113 -1.8573747 -1.2635252 0.22827047 -0.1644263 -1.0322635 1.6496664 3.1758406 -2.773038 -3.9752848 -2.9891336 4.052585 -1.5828252 1.5920312 1.5996552 2.2061362 1.757579 -1.0276593 -1.0808662 -1.8414726 -0.27733362 1.5743346 -0.7097455 -0.53250104 1.3325745 -1.3774561 2.519965 1.2860849 0.79522425 -0.06322348 -0.67336035 -0.43118936 1.1561399 -2.0858753 -0.903819 -1.0341647 -0.19270384 -1.6290756 0.6675998 1.3596292 1.7146629 -0.51307607 -1.4684505 -0.7721286 2.5183027 -0.95340025 -2.1387331 0.73464775 0.79398745 2.6783302 0.63694113 -0.39518866 -1.6066096 -0.73722786 -0.37131548 -2.2296686 1.7937956 3.9917426 -2.5313976 -0.35496885 0.42742378 2.624316 -0.4198941 -1.3312883 0.15395275 -0.801611 -1.0260829 1.2822251 -0.0017769039 0.024987325 2.5644867 -1.9960521 1.3703989 0.5738059 -0.28052247 0.16028188 3.463176 -1.2270555 -2.807472 1.1022476 0.71356165 0.40047458 -1.6486908 -2.8093731 -0.22616412 -0.8873505 -1.9777173 1.938535 1.8983192 1.1638294 1.0807481 1.0854397 -2.1491957 -2.1545708 0.19831994 0.8395318 -0.44962162 3.481343 -1.7684944 1.8305842 -0.6408229 0.54800117 2.3811302 1.1195536 1.2890031 3.1294947 -0.36216348 -2.4862757 3.5341287 1.2634916 -1.1357008 0.46540835 -0.9685703 -1.5356205 -0.7289027 0.037336975 1.0978884 0.8920206 0.9801765 -1.4258163 0.5811785 0.88589275 0.7896953 -2.256929 2.1011868 0.17879996 -4.201792 3.7019234 2.093913 -2.570761 0.911342 0.41914165 -0.025454871 0.56764984 0.26615044 1.6343488 -0.28420103 2.83722 0.4981207 1.8646547 -0.5991104 -0.7496261 1.1795496 -0.7895857 -1.7141621 -0.8092519 1.581805 -3.7328045 2.1522846 1.701637 0.3126713 3.352977 4.1329565 0.37301368 -0.46925795 -0.24727723 0.16741228 3.3683555 -0.38817182 1.0009836 0.10949817 -0.6245495 -1.3187343 2.9568746 3.1778612 1.2507626 0.13264439 0.5548135 -0.9770111 1.5143284 2.7494314 -1.6867735 2.1083853 0.95554435 0.48043743 3.280337 -0.57144684 -1.5302576 2.9665744 1.5605787 3.4029317 2.294482 -4.340056 0.41816765 0.24873456 -3.0992308 -1.8252081 0.8480612 -2.766857 0.92743903 0.5884899 1.642938 3.9897857 1.5791126 1.3310282 1.8818617 0.0012524799 -1.3416986 1.2200264 0.37952864 -0.12166129 1.6592772 -3.995463 -2.3348925 0.8544922 -1.9638453 -1.2274559 2.4177659 0.56918436 -3.5912933 -1.1703604 -0.2569769 0.5328899 4.4358263 2.4138787 0.109576 1.4504818 -0.35073715 -1.144496 0.78541607 -1.3475606 0.56971884 1.1667999 -0.97247577 0.06443274 0.3762303 -2.4070258 -0.30373663 -0.22345984 2.9579492 0.56775254 -0.48238266 0.9590145 1.5514112 2.7376914 3.2216792 -2.640807 3.015948 1.8503861 -0.2884517 -1.8775415 0.08485526 -2.6567338 -3.9387953 1.8624752 4.123402 -2.0712996 -2.1097121 1.0677505 -0.42677352 2.0337427 4.3829985 -0.6604524 1.3129828 -2.4165416 2.336763 -0.21546192 -1.0001693 2.2909477 1.7870502 -1.5772822	Kaolinite is an aluminosilicate mineral with approximate chemical composition H2Al2Si2O8.H2O. Rocks that are rich in kaolinite are known as kaolin or china clay.
151149	-2.1472337 6.25582 -0.4181077 -1.6231372 -2.6855314 -10.339503 -3.8992267 1.9252963 -1.2514949 1.8189402 6.449435 -6.08763 -2.795112 4.2821283 2.3099678 -1.4826587 -0.9037843 -1.3645277 -12.711275 4.380147 -7.4808517 -5.2751975 -1.7799983 -4.033096 -3.66753 1.2666867 1.2067875 4.6734486 -4.020449 -4.9465437 0.14786312 -3.200601 -2.0574446 5.445231 5.2693887 5.3688636 -1.9930077 4.4553 -3.583785 0.7720686 -2.965446 -1.0961092 -0.85638493 -0.19756232 -4.1915855 1.4696455 2.0230231 1.4042814 -2.7898638 6.8678794 4.4011297 2.882668 4.193613 2.4791605 2.545957 2.3879235 -0.78726447 4.0527368 -2.2504377 -3.3499086 1.2700789 -5.16464 3.5695295 4.0809603 -3.7127202 0.39122254 4.278929 0.14891031 -0.106455766 -0.41612187 3.2424486 3.0325353 -2.288571 0.9085521 -3.4384162 -0.97517246 -5.6441975 4.3502607 2.7781239 6.0410223 -2.2042391 -3.8524313 0.29717186 3.0322106 1.364417 -4.887978 0.60927224 3.163562 6.6587706 -0.1240381 -0.5036675 -3.5542545 -1.3085908 1.1894097 1.4082415 3.6027594 2.8278737 -0.7890879 -2.3908253 1.9459414 1.4856634 0.9989901 -5.1144485 -2.652371 0.99357814 -2.570158 -4.263849 3.155115 0.76074326 -0.2783829 -5.9330516 -3.435781 -2.4823668 -1.6815863 2.8617733 -0.5295981 -3.238744 3.8457181 1.9299229 5.997455 4.2411175 2.8366177 -6.0290146 -2.1578612 3.4641902 -3.9223912 6.530055 5.464855 -3.595655 1.654162 3.2688496 1.5164609 -3.1445735 3.109508 4.988673 -2.5820773 1.1241645 -2.3527875 6.8205233 1.0476477 -3.470227 -1.1786349 0.12138751 2.6712236 8.471162 -5.374323 -2.0398777 3.994383 -1.3611966 -0.92999244 2.931965 -1.8702159 -4.041623 0.24957077 2.0138526 2.2478628 3.94546 3.0651338 5.8907013 -1.0240531 -3.9344037 1.5028828 -2.4464078 -1.4165537 2.8727038 0.6251832 7.0756874 -0.519276 -1.9380434 1.2292136 2.1117437 7.261281 2.1700315 -2.9358106 -3.4079401 2.0026455 9.077352 6.7080255 -2.5903084 -6.6093225 -2.8662221 2.189157 -6.1974654 1.9264942 2.8393052 1.8694699 0.48169842 -0.65157074 4.4655457 2.5171235 3.550165 5.9074836 3.014594 -0.048871763 1.4130051 0.61962456 3.544237 1.9289522 -0.561854 -1.7280794 -1.9241424 -0.6004242 4.547584 2.771408 5.070764 1.8055071 -2.058329 0.09770207 3.0790536 1.365857 2.2860012 -1.3168614 -0.8128958 0.8559387 -0.9423648 2.2818153 0.023342386 -0.78007734 2.4397142 -3.0460148 -3.326919 1.0943233 -1.4538819 2.9560804 -3.673203 -1.6621757 -3.1748073 3.4045682 -2.4308665 5.3632836 0.0025430918 4.145169 -0.1963686 1.0022109 3.133891 -4.528476 3.1466959 -0.18091857 -6.770516 -3.924757 -0.9919728 -1.3214904 1.7893394 -1.9242438 4.926188 2.7831833 -0.95240116 -2.7733092 -2.1289897 2.509183 2.7197008 2.9321942 1.5962309 4.838112 -0.7966386 -1.929536 2.1480591 -2.6325169 -1.4985629 2.4557745 3.0421917 -2.9220335 0.8272028 -1.4472437 0.13095415 -0.8100568 3.4649649 1.3470913 3.9569104 -1.572154 1.8152261 -2.7096415 -4.6994934 1.4518337 7.696052 6.4015136 -0.520306 -2.9210324 4.017377 0.0778465 -2.749959 0.36038345 -0.32624012 4.86069 10.068209 -2.2722945 -1.0864218 0.48816437 7.1326 3.94452 4.436839 -2.5994673 7.9186864 -6.8047934 -1.5230159 -4.2298827 -4.087708 0.42531016 4.9549475 1.9330506	D-glucose 6-sulfate is a monosaccharide sulfate consisting of D-glucose having the sulfate group at the 6-position. It derives from a D-glucose. It is a conjugate acid of a D-glucose 6-sulfate(1-).
23589219	0.14190216 2.1060011 -0.7764157 -3.0467093 -0.15985446 -2.6432328 -0.2806143 2.382981 -1.8170395 1.3888928 1.2656598 -3.7547877 -0.20766294 -0.97287405 -0.91761297 -2.2313328 1.0148277 1.0228933 -5.0626407 1.7168889 -2.33879 -2.7551992 -0.9059088 -5.7406497 -1.4351507 2.370807 0.7494363 4.6037054 -3.3181858 -3.3811853 -1.5109029 -1.2207524 1.1691253 4.297216 1.9168973 3.6855497 -1.3713944 6.8859267 -0.84075147 4.099198 -2.991066 -0.6022607 0.0027085245 -1.090254 -5.174662 0.45775914 0.025722727 0.46843174 -0.93273467 3.1803722 2.6385198 1.2371644 2.0597963 3.3039799 1.8522269 -1.3290591 0.2825313 -0.6662345 0.09012025 -2.0553088 -0.048167408 -4.27983 1.4581834 4.944549 -0.21358132 0.5819859 0.9830845 -0.5945352 2.1871736 0.13702792 1.8326291 1.8141397 -2.1010008 1.7733374 -1.182528 -0.96539855 -2.013922 2.4934247 0.74198586 1.5280434 -2.5967658 -3.0893726 -0.6286164 2.0395439 0.9312088 -1.4056945 -0.6537616 3.159562 5.4312024 -1.7594275 -0.79230016 2.0024667 1.9925238 1.5745565 -0.01690922 0.21646439 0.90927255 -1.8575782 1.035989 1.6282213 1.9193318 0.36056453 -3.0800188 -2.7604172 -3.523082 1.2949456 -0.9455402 -0.7257021 0.6199307 4.546268 -2.3320956 1.1665367 -4.276687 -0.5943819 0.20090818 -0.88403046 0.47749394 1.9192781 0.33062384 4.520351 3.2866204 0.89157254 -3.8519182 -1.11756 0.96127754 -5.6870317 4.529374 4.2623878 -0.4506841 2.2780821 4.849917 -2.2020166 -2.5074663 2.7836642 3.720505 0.45654333 0.863684 1.5431798 8.440394 0.8602419 -2.8104331 0.68886185 -0.21303807 2.645035 5.5775156 -7.9824214 -3.3287716 5.023798 -3.3977175 1.6116967 1.7656238 -0.14156206 -3.2187407 0.51399076 -1.338521 2.1861992 4.708551 5.183086 6.7638693 -0.60864186 -6.6439314 0.62736386 -2.7889585 -2.8960285 2.0269632 -1.9066613 5.383866 3.4447286 -3.2337933 2.9871273 2.4318838 2.769647 1.7056125 -0.07327813 -0.8349787 -0.7423593 7.270382 3.1717288 -4.342973 -4.45841 1.7858543 -0.97991925 -3.7554765 1.0128546 3.6799927 2.741913 -1.9550292 0.70211375 1.1943557 3.0801027 3.7121227 4.777293 0.25368202 -1.0055308 -1.2343377 0.53019965 1.9689068 3.127206 1.7015377 -0.56824744 -5.5020356 -0.12741962 0.91853297 3.4108965 0.02104329 -2.2674108 0.7988448 0.96450156 0.5179105 2.0622354 -1.0383524 0.21663865 1.2295698 -4.358338 3.0082965 -1.0165821 -4.520033 -1.453359 4.515912 -0.22421527 -1.0753678 3.6609535 -3.6979792 3.4868207 -7.233479 0.582044 -1.2798308 2.501266 -2.8499622 1.759873 0.71147597 0.9190314 -3.2346497 -2.3328438 -0.24633066 1.1780723 4.8586154 0.36928192 -3.0551064 -0.141015 0.80045223 -0.050343487 -0.35253677 0.070581615 1.7450932 -2.004925 1.5206594 -0.4331314 -2.2398837 1.2589736 3.8870687 -0.23075514 -1.2270712 -0.063455895 -0.4396066 -1.2593989 3.2640111 -3.3885577 -1.693504 -2.2405427 1.0602037 -3.9752793 0.04595396 -1.5435212 1.6820347 0.08242267 1.0985882 -2.7037597 1.6389096 -2.953908 -2.4256132 0.34862223 3.3800204 1.9976054 2.6617 4.4928875 -2.921753 -3.1307762 0.056511402 -1.0080712 -3.1441157 -0.38516825 0.19122678 -2.1755462 3.3996263 -0.23670162 1.008009 -0.3730098 3.5735536 1.2514379 4.5529857 -0.7669705 3.9983451 -0.8436153 1.4144143 -4.0482483 1.2490544 0.055918507 3.9633615 3.6128154	6-(carboxymethoxy)hexanoic acid is a dicarboxylic acid that is hexanoic acid substituted by a carboxymethoxy group at position 6. It has a role as a human urinary metabolite. It is a dicarboxylic acid and an ether.
11764524	7.4050493 16.43372 5.276634 -18.085825 0.2799681 -14.316227 -10.4416065 13.302045 -16.415585 12.202073 18.734085 -20.529078 4.9345274 -6.2392955 -2.820649 -10.200377 0.7630917 15.2507715 -26.131336 0.78224015 -13.27216 -8.516288 1.9641986 -31.01784 -10.091113 16.758036 4.037976 24.942974 -16.380857 -15.668196 1.9407574 -14.490895 -7.8933787 14.756955 22.117472 16.484291 -8.954681 31.400639 -5.6728735 18.229025 -4.3243103 -20.503504 -3.549423 -7.836218 -26.354496 1.245219 -6.071846 10.238915 -3.7339125 17.8607 19.446627 12.207256 15.45725 13.74304 12.2266445 -17.417612 4.136026 -0.9322254 0.21252522 -9.44206 -4.1236258 -29.526567 3.7385368 32.870678 13.484455 2.0375366 3.1423442 -5.1505275 12.4920225 -7.4764237 2.7148337 -1.0761681 -14.707881 14.449077 -6.8207154 4.674962 -6.833648 19.070536 7.3214574 6.7082562 -17.804893 -2.2200446 4.1554446 19.46231 6.8669243 -3.413508 9.277704 9.054076 33.815254 -17.107792 7.349914 13.024615 15.574504 -4.0071588 0.16992438 -0.17351468 3.54818 -1.1427138 12.065542 15.328716 14.500587 9.2907715 -15.024532 -5.7320566 -21.92433 12.14381 0.37694383 3.7525616 7.518424 23.489521 -12.239612 7.4224296 -25.950556 -6.295102 1.2862573 1.467432 -10.413528 13.736215 16.598684 23.080175 30.040495 7.813088 -10.616794 -1.1254125 12.791748 -39.758118 21.328882 32.916298 -2.6335227 19.831705 31.304518 -16.559229 -12.4857235 11.126008 20.663406 -9.429366 7.3733845 7.854477 35.31729 1.5434489 -17.090004 0.6599146 0.58265364 14.033656 28.061655 -41.730972 -9.611605 25.283978 -21.838825 3.3002853 4.7077227 -1.2669625 -22.721321 8.295126 -9.956589 8.108916 13.8569355 28.328405 39.240753 -4.4204736 -29.41331 8.777779 -10.8656645 -20.085434 20.380028 1.9833918 16.285852 22.954956 -13.506211 19.228912 9.217339 24.733145 -4.437029 4.0159817 -6.7228007 -0.057712942 36.2475 14.864831 -29.203081 -32.01698 4.471388 4.1179953 -15.530661 4.26821 19.108923 11.648271 -7.8406744 2.459719 14.647793 22.70745 4.9429173 35.359673 -4.7833724 -3.1425762 2.181562 5.3392262 8.350074 16.850632 11.864549 5.4186525 -13.481472 -0.469877 8.773163 7.342149 8.231066 -17.57818 1.997257 -2.9082947 3.8847752 2.3941407 -9.147042 -0.011953443 14.674808 -23.74939 1.1338574 -2.7048755 -13.308183 -9.054062 24.424593 -10.442286 -8.6987505 19.361391 -13.490438 13.899645 -49.29935 7.823877 -16.193703 3.8480463 -16.81281 18.521524 6.537288 6.714902 -10.82415 -17.069023 7.9098015 0.37784082 31.77713 -2.7974632 -15.67645 -5.0551906 -3.3375638 -5.472341 9.06057 -8.9879265 10.482423 9.222871 0.7613686 -5.2097273 -11.3329315 23.012001 19.032179 0.5138886 -2.9771729 5.8482966 4.30534 -10.173982 21.02246 -16.69321 -17.74956 -8.964845 8.368846 -15.760368 -2.3200216 -12.640119 14.699081 2.8861606 5.6973944 -14.447491 21.408808 -10.568568 -11.840399 -9.467485 1.0521051 6.427866 6.392295 31.953476 -9.627694 -9.803551 19.694427 -10.81973 -16.366022 3.4025276 -8.336095 -2.2091682 24.250874 13.435935 3.1373482 -7.607868 18.359673 14.89886 20.113312 7.047913 18.840591 -4.8607554 9.451505 -18.928799 11.838476 1.010817 8.76558 12.890417	Triricinolein is a triglyceride formed by acylation of the three hydroxy groups of glycerol with ricinoleic acid, ((9Z,12R)-12-hydroxydec-9-enoic acid). It is the main constituent of castor oil. It is a triglyceride, a homoallylic alcohol and a secondary alcohol. It derives from a ricinoleic acid.
390986	-1.1632082 13.981168 1.1536143 -11.801984 -10.961527 -23.93066 -12.003624 7.974966 2.3272588 9.759821 13.757334 -11.667097 6.0188484 3.8526783 6.487876 -8.198477 11.328506 3.5732832 -27.364998 5.050649 -0.98309183 -11.810984 -3.6491961 -16.597734 -4.621274 -4.1144276 -0.60035455 26.12639 -5.450167 -19.59245 2.2824612 -10.694258 -1.9491111 9.413199 7.785419 9.169403 -2.3768637 20.765625 6.699848 2.6098316 -7.791023 14.243293 1.1491997 -23.871326 -3.6735919 -7.218615 7.2590866 0.24498829 -0.35268936 13.329333 23.355911 -6.608435 10.424872 14.0057745 10.837445 -3.5992837 -2.5679102 -7.692514 -8.31071 -2.8708236 -6.0076227 -6.1608176 -3.8823633 17.00778 -7.7263217 8.369215 10.76366 -4.324941 7.911682 10.11133 4.6776633 4.205718 -17.876007 9.225516 -10.188613 -4.6930175 -23.082672 19.117064 18.94061 17.271887 -7.759351 -8.793032 -4.312477 7.5916076 9.269141 -5.730361 6.228474 8.185823 27.218796 -8.893219 -4.0318446 -3.6731691 -0.08437236 6.726315 -1.8353163 0.98541087 15.753105 -4.5996656 3.681745 -2.528436 4.751417 -13.638829 -16.748705 -6.169576 -12.108689 3.1841683 -1.2615469 -18.695995 1.7020761 16.736172 -7.24658 -4.854375 -17.410015 -3.0127037 14.635092 -0.36730808 1.8538797 12.475424 3.4977186 16.889908 9.21975 -2.4859378 -4.942287 -5.3075323 13.165667 -32.96616 23.915022 23.157087 0.55146456 20.026682 19.282923 -3.000211 -27.682201 19.174763 29.05411 15.816747 -2.409582 2.8407676 27.054716 19.800486 -14.692856 -3.8867755 -12.266337 6.647685 24.047512 -37.266327 -4.2805586 11.080875 -15.9424 3.3046756 13.039592 -3.0521598 -30.26815 5.0215693 -0.8527818 5.260806 19.629606 9.945201 21.428167 -15.530833 -26.78534 1.630379 -13.733986 -17.51535 8.337153 -9.9234495 32.86123 25.227032 -23.426369 4.71595 11.913008 15.764164 14.703749 10.6296215 1.2491062 -8.354419 25.260263 20.947412 -22.0624 -3.9550037 9.220492 -2.56298 -24.508728 -2.4281464 4.673797 2.3805933 -18.44627 19.871096 -2.861347 5.0434184 14.77135 11.752526 8.030545 2.572575 -0.7203863 -8.231713 20.32552 6.422019 -0.4524485 5.4103365 -9.660315 -15.547638 3.6762 17.385754 1.7197895 -2.7278352 7.2657714 4.028248 7.5079584 14.20727 -7.0799665 8.8406515 9.33021 -10.500138 11.114047 8.170421 -8.864376 3.7906213 14.279552 7.102559 3.613197 -1.9522339 -22.778208 7.9104514 -23.322926 0.11283434 10.075472 4.1035185 1.3978974 -2.7325792 16.932425 22.753836 -2.4072118 -15.829706 0.7254596 13.590999 10.162694 -1.4183702 -12.956736 -5.588746 4.7307043 1.9254347 -8.8932905 0.0045591295 -1.913239 -10.053961 10.061168 6.762764 -10.875854 1.6096189 13.923698 9.070432 6.1619387 -4.005266 -8.2445 -3.1758223 7.900069 -9.679824 3.0172546 -12.430547 6.430431 -16.843412 -2.5803025 -2.0850124 -6.3906116 5.2378497 -6.0731897 2.4034722 5.177712 -0.4913861 -0.5136307 -7.8898754 12.770398 27.184616 26.699043 -1.608523 -6.8234205 -1.3268584 1.347241 -2.1697025 -25.11379 -9.573669 -12.331207 7.2126675 10.892593 -2.7286677 15.331535 -10.203484 16.439642 2.1116152 18.270966 5.5293756 23.217422 -8.787892 11.23464 -22.233162 5.6348934 0.89086294 13.08229 15.596453	Calcein am is an organic heteropentacyclic compound that is calcein in which all four carboxy group hydrogens have been substituted by (acetyloxy)methoxy groups and the hyrodgens of the two hydroxy groups have been substituted by acetyl groups. It is a a non-fluorescent probe cleaved to a fluorescent probe by non-specific intracellular esterases. It has a role as a fluorochrome. It is an acetate ester, an organic heteropentacyclic compound, a gamma-lactone, an oxaspiro compound, a member of 2-benzofurans and a xanthene dye. It derives from a calcein.
5284196	5.894367 7.3037686 -0.17846897 -5.309023 -5.4223285 -10.923241 -5.065497 0.7902348 1.9929339 9.443924 6.392639 -10.904745 -3.8229585 11.006524 1.2797313 2.3580046 9.489966 -4.938076 -14.951902 7.572408 -9.98974 -11.803345 -9.172056 -4.3641667 -11.164568 4.9865623 3.8085756 16.719833 -0.8147388 -8.232377 2.229909 0.5455285 -3.2997122 9.306453 15.556996 0.534024 -4.2783804 6.744608 -7.5071983 0.6333011 -7.9729385 -0.74237895 8.20247 -1.537714 -5.0267463 -2.6987677 2.4980822 2.1382313 -1.5892746 11.450477 6.649373 -4.601821 7.7877574 -1.8908709 6.1655574 4.7886477 1.2521672 8.55876 -2.52745 -2.6595504 6.3933992 -10.649135 0.3006189 14.879143 -4.935374 -3.7519176 4.936054 6.837879 0.89142716 -6.7523036 -5.8591695 6.268396 -9.667811 1.4516215 2.8401947 -5.72708 -6.735257 10.220675 3.730811 4.5968466 -5.822278 -2.0731606 -1.8481917 9.829657 3.585884 -9.523911 9.131935 -2.9363768 16.229815 -5.0976777 4.6913576 -2.7571423 -2.8446207 1.2497103 -2.5465696 7.196976 -0.16625679 3.2709918 -4.7613826 -3.127891 4.035648 -6.307318 -11.116085 -1.0608261 8.296469 4.207323 -10.426286 -3.137996 -6.1430435 9.915307 -11.141643 0.678965 5.338496 -1.3270735 9.491116 -8.974613 -2.220626 2.9791315 8.739766 9.603414 6.121622 4.6781816 -8.244774 -1.2599211 6.862931 -13.692015 13.0715685 8.315826 -8.913383 8.098854 5.91959 3.368063 -11.792519 5.108162 11.7287655 0.45684242 5.8524294 3.8302236 12.925516 7.457092 -9.3406 1.1228374 2.0701842 5.348228 6.0024123 -6.411928 -8.276834 8.489725 -7.7637725 1.491766 -1.3453593 -1.2806976 -11.021356 3.0097344 4.565305 -2.581167 10.213845 7.7552123 11.048522 -4.2208223 -11.457657 0.8109181 -7.8145323 -6.067677 -11.1663885 -1.7024869 14.482787 3.9316478 -8.300615 -1.9002197 -0.7402295 8.308753 1.8767719 2.1005213 -4.970481 -3.4503813 5.5909886 14.778411 -5.397718 -1.7817527 -3.881553 5.3854947 -8.658516 2.4822316 6.20089 0.2228488 0.8326051 -2.7961426 5.645679 6.331703 8.691533 9.743226 3.567497 -7.323952 3.9019701 5.1561317 6.454296 2.752422 3.3058262 4.9078174 5.598825 3.2658606 8.030912 8.636827 6.958374 3.0423982 2.3123398 -1.1046302 2.9789865 6.91103 3.411312 -2.4607408 -8.062709 -5.499482 -1.4969944 5.89754 0.5876231 -2.270676 1.1842172 -3.4085479 2.665958 -7.9091268 -2.9046488 3.6216464 -3.5266545 -8.85688 -8.237426 2.664643 -1.3372257 8.047339 3.27199 -0.35168156 2.2165437 1.0984983 3.064476 2.0452797 7.7970066 1.108131 -3.5252616 -9.211055 -7.784208 -1.2312844 -2.7805011 1.8722101 -0.7504607 1.0516303 -3.6937916 2.3270216 -3.2469862 -5.8915286 5.651055 1.9637201 -4.1779513 5.4044304 2.1243896 7.276901 5.5909753 -6.407565 -2.486402 6.013553 -6.1271663 0.24126212 -3.2767527 1.640737 -2.5460463 -2.1363451 3.7377143 -2.645119 7.7277813 -2.6104214 -1.2374718 -3.018555 -5.1841993 2.6617482 13.411855 3.6473606 -0.79651153 -4.819402 -0.58283067 -5.7442193 -7.0178604 -2.9800549 2.2785707 0.9421532 4.5039454 -9.540866 -13.236657 -2.7470174 12.081216 4.1268983 2.7595637 -3.6204586 17.532364 -3.0329921 -5.327797 -16.8208 0.55832076 -2.7273347 3.852952 6.006021	5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a 26-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
133538	1.2772611 4.855458 -3.5306935 -3.0721323 -0.20719874 -4.839495 -7.218241 1.523823 -1.8385795 0.71949637 6.9357204 -6.83957 -0.28048673 11.770298 4.555982 2.0022113 7.614264 0.8387079 -8.062367 5.367126 -4.343529 -2.3571153 -0.9077909 -5.996974 1.1931359 -0.13009802 -0.63196087 10.462048 -1.6561776 -1.9004698 0.3076145 -1.9707916 4.721056 6.385061 1.6225404 2.8911483 2.749448 1.2207655 -1.0574183 -2.7855635 -3.414056 0.38119066 3.1506221 -5.949319 0.9912924 -2.7346206 7.5677905 -6.005487 2.4958963 4.6289353 4.381673 -2.143109 3.6435537 2.0306408 -2.069788 2.775746 -6.4983816 -2.53324 -5.4044313 -1.3372386 -0.96186316 -1.1710746 -2.632372 4.071695 -0.4444339 -1.254189 -0.6239718 3.4791245 -2.1417387 3.681294 1.7625273 1.5417497 -0.46738175 -1.794951 -0.5308564 -3.7507324 -4.141297 9.567189 10.186797 6.6936965 1.9128247 -3.9448514 -0.16466376 2.1142495 -0.11253357 -3.533834 0.47798043 -3.8900907 11.343729 -4.594837 -0.9554719 -5.997068 -1.2222681 0.40242893 -1.1084847 5.393572 -1.7050396 2.05512 -5.709299 0.39638245 1.5353026 -9.276106 -8.416698 -1.2634313 5.549687 1.5286585 -1.4176644 -4.1505556 0.14435333 0.8300307 -2.7885501 -2.4545503 -1.5333676 -3.1193244 8.273042 -6.3784704 1.8076049 0.20983058 2.2100139 6.338076 2.0639844 -0.8490231 -4.063412 -0.46601847 8.251022 -6.8706336 6.226448 4.118325 -2.121465 2.8474572 2.449739 0.42374283 -10.785229 2.7488105 9.092885 5.2936997 0.17032075 -2.2599201 3.2115164 6.853371 -2.9944706 -1.5554338 -0.79678726 3.273996 7.0918226 -5.486346 -3.6263509 3.3770163 -6.915151 1.7527121 6.0386834 -3.5719218 -12.53962 1.5127162 -2.0962195 -0.18494254 5.254361 1.1639725 -1.0366 -7.106373 -2.991554 -0.22989336 -6.0567465 -3.1704633 2.0612156 -4.3833394 10.71877 4.898398 -3.298769 -5.279532 -3.1225138 0.36798155 7.2531576 -2.0607283 1.3710246 -2.778318 1.0987072 2.2267926 -4.0987897 3.751292 5.2524953 0.42064476 -6.77884 -3.2385638 4.610321 -2.79817 -5.3222694 3.192561 -2.287847 2.7669892 6.583173 -0.91044956 0.9359011 -1.2723091 -6.4205933 -1.1941642 2.5184064 -4.317441 -1.0030189 0.532642 6.0408545 -7.6051116 2.7530625 1.709132 0.9621119 1.7529681 0.2061276 -2.6253629 4.135157 3.502764 -1.685716 5.8706503 0.61892503 0.52097887 4.125834 0.9100883 0.33766893 0.6715578 -3.0899997 -2.01503 5.4506006 -9.706907 -4.986871 -3.156466 -5.070953 -2.5929568 5.3079557 -5.9915943 1.0866212 -3.9656086 4.4251065 6.2902193 3.9514627 -1.1295362 -1.5845344 1.2778562 -2.5556557 1.1125343 0.12052528 -1.208411 -0.71572435 -7.6980762 -5.401939 1.7287221 -2.761563 -2.0892239 3.634373 2.009194 -3.6381562 0.5396292 1.6974523 7.80988 4.693295 -0.97551256 -4.305366 -0.25504458 4.2007895 -4.784593 1.711299 -5.8514643 -1.9116328 -2.1842482 -5.4837527 2.696389 -9.349905 -1.1915597 -1.8972214 1.0356793 1.0279056 6.1075797 3.3198261 -4.3629885 0.036595546 10.621381 8.978021 -6.743455 2.7601924 5.687533 -2.488942 -2.3197033 -11.4971485 -5.578132 -5.979591 5.8499722 3.4915473 -5.0885677 2.0756068 -0.9412912 5.118164 -0.14349988 0.21063201 0.88694847 7.568201 -2.8931732 1.821665 -5.599919 3.2157686 -0.42217663 -0.47226304 3.3973312	N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has a role as a dopamine agonist. It is a benzazepine, a member of catechols, a tertiary amino compound and an organochlorine compound. It is a conjugate base of a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
13726	-0.9228071 4.184548 -7.281166 0.04750693 0.60676485 -4.833346 -8.343456 -0.4873348 -2.0204399 4.380441 6.0962954 -6.5449953 -0.34564063 7.3970337 5.4670725 0.25699788 3.781013 -0.5110512 -11.663992 3.7139127 -5.502323 -5.976757 0.9677446 -1.3006425 2.321493 0.10489166 -2.1278985 6.3247104 0.47437626 -5.444116 -2.876484 -2.2920022 4.899616 5.300974 -0.8033153 4.5440264 -0.24860403 1.8824087 1.2174443 -2.2968054 -1.7756364 0.2652365 2.3393655 -7.300685 0.50240815 -2.7787044 6.22155 -6.5896435 -1.963681 4.3997197 5.377523 0.05503331 7.6924777 3.6933854 1.3225884 3.7283535 -5.4668064 -2.93817 -4.119284 -1.4483576 4.6855884 -0.9153197 -1.1403776 0.2644675 -1.1018239 0.6596756 2.687438 4.7493067 -2.6175997 2.9695024 2.1657286 2.7107878 -2.168323 -1.0587887 -0.8470909 -3.780292 -0.9501778 4.15142 8.034142 6.4376326 3.244577 -5.070755 -1.47037 0.71433234 -0.33356717 -2.3104708 0.36015525 -0.35619757 7.245696 -1.5420967 0.6475372 -3.5861392 -0.37784618 0.43315277 1.2526168 3.7145844 -1.3003037 0.8077095 -6.5876513 -0.7243394 -1.3774085 -4.1926656 -6.7900114 -2.3886373 5.750657 -0.54353476 -0.17182425 -2.9027405 0.12182218 1.4911401 -5.572253 -3.5250266 -2.5500462 -0.7855191 3.8495355 -1.0121816 2.9219706 -0.45290965 -1.3183707 3.2643313 3.8708587 -5.2643943 -4.8583517 -2.6901689 6.196943 -2.9394522 3.6659126 3.368985 -1.4255631 2.794924 3.8334155 -0.37041968 -5.9840918 1.4607136 4.647993 3.436123 0.65046966 -2.6351976 0.29213175 3.7380073 -1.5412741 -1.6907189 -0.069589354 1.3679626 6.238106 -4.421067 -3.484449 0.11158174 -5.0779195 -1.093933 6.250189 -6.006173 -7.782323 0.59493923 -1.4966117 -0.65699905 5.6807594 -0.33050087 -3.0280578 -2.996045 1.0628577 -0.28342038 -4.8293214 -1.4933324 5.9068503 -4.240546 8.635993 2.445984 -5.285423 -3.4015164 -1.5545874 1.5801706 6.3306623 -2.4148536 4.3898344 -3.7860456 3.2483616 -2.4370565 -3.6208148 2.168945 4.0107155 3.7599795 -5.115132 -5.512758 4.41289 0.29849693 -8.554956 5.2248545 -0.56315124 0.537726 6.295488 0.27526107 0.72234726 -0.18919219 -5.7451057 -1.3623332 5.1119294 -0.7677916 -1.1239777 -1.6655143 0.65900165 -10.710782 1.7080297 0.75595456 0.6273248 2.4255614 -1.1633887 -2.905325 3.6982403 -0.17423654 -5.590062 9.615992 3.3233845 -0.44361794 4.7049623 -0.6876319 -3.048418 1.8324004 -2.4597704 -3.243683 3.6566973 -9.730571 -3.377074 -1.9450573 -2.767733 -1.0579318 5.9060926 -6.827202 3.6853971 -3.775682 5.0658007 9.289067 4.270643 -2.0678954 -2.939273 1.8438983 -0.17521729 -0.6003046 -0.47792313 -2.456612 -0.8724862 -6.2314076 -2.6337597 3.5209959 -4.6083975 -2.2129436 5.2100997 0.6901334 -3.8632934 -0.39441493 0.770005 5.118344 2.488471 0.09344787 -3.163452 -0.9559988 4.1110954 -0.62342334 1.9928403 -4.7128983 0.17785086 -1.575117 -4.8602934 4.131306 -7.7723746 -2.0605547 -1.359548 -1.0738325 -0.24311832 3.979375 2.3446357 -2.5994267 -1.43869 6.894171 8.483457 -5.7034593 3.5248022 6.612032 0.73248494 -1.2209305 -7.6909566 -6.5591106 -2.849343 6.87176 5.3407283 -1.5479964 1.9878176 0.82347417 2.738069 0.30345222 -2.1855156 2.4650347 4.1927824 -2.7727363 3.7100272 -0.18232505 5.244679 2.8764625 -0.96611124 3.0546548	2,6-dichloroindophenol is a quinone imine that is indophenol substituted by chloro groups at positions 2 and 6. It has a role as a reagent and a dye. It is an organochlorine compound, a member of phenols and a quinone imine. It derives from an indophenol.
445127	4.979242 18.535627 4.6431103 -4.7207913 4.2207675 -25.84888 -0.44107226 15.511315 7.200536 15.649918 13.0130415 -12.56673 -0.92748654 8.682448 6.3609724 -7.4183574 11.995707 -2.3728015 -34.27348 15.493193 -20.40998 -18.749006 -18.401127 -17.6567 -17.477861 5.957919 5.3538766 19.763706 -8.152388 -14.239443 -1.6594684 1.1231887 5.219277 17.978754 18.56875 9.144928 5.785044 19.08747 0.45962682 5.5443482 -13.457017 2.592585 -4.4823527 -8.148377 -19.757984 0.10012612 9.484929 -0.32305416 -3.0928051 10.853546 19.946539 -0.053133696 13.3089285 11.117533 19.257767 -1.3119657 2.7225826 -0.12548953 -7.9871063 -14.345849 6.555158 -14.337415 13.009345 17.223087 -6.5844646 -1.6382296 6.8703594 2.8853176 5.696626 4.3210917 1.0261031 9.681672 -22.609488 10.1732435 -0.04348734 2.498176 -18.739288 9.070434 6.248748 6.3281426 -8.03957 -9.568363 -0.20909852 9.21474 3.2023919 -3.7002244 12.4830475 8.735888 15.698197 -9.62252 -5.5995436 -2.3637402 7.590714 5.5871153 -6.5143785 0.078091815 14.747297 -2.1638372 5.57714 2.5596135 10.435032 9.250171 -11.027747 -2.2211082 -0.6521306 -3.3036034 -0.61169815 2.1417422 8.238435 23.135607 -18.216942 -5.275969 -13.58778 -4.6857986 12.626661 -2.6379657 -2.9795496 2.6738198 12.415094 13.275745 15.544734 -0.8816095 -25.540916 -2.1048324 9.618174 -21.007164 28.920847 15.13716 -5.1970077 22.862976 12.855898 1.1900448 -19.3513 19.803984 27.526487 1.1459055 7.6309447 1.7642272 29.752714 16.78719 -3.8031976 -6.0094156 5.2757707 18.417578 29.116505 -25.136438 -8.237583 26.827362 -24.54742 5.147496 16.628672 -2.5097375 -25.435608 5.624551 -8.118336 7.1537976 20.232164 21.350332 25.805483 -12.09581 -15.263899 1.7144935 -23.293903 -10.430294 5.7871046 -11.448086 34.2386 13.46841 -16.72207 -2.9490345 7.8102593 12.962788 14.032262 -5.189201 2.431049 -7.4909163 27.058819 12.230186 -2.9739258 -2.4659715 3.795908 -5.0814443 -8.214308 -0.9511564 15.7962265 1.5792494 -3.21781 -3.69456 2.2202044 -1.9743574 18.350315 11.223381 5.4244294 -5.399132 -3.57467 10.679921 4.63389 -4.4117336 -2.6375341 -2.2034304 -9.911041 -11.39866 13.463824 17.418337 0.7535973 3.2217855 3.1017663 -3.6614196 12.741448 13.829901 7.24397 5.8721857 -0.015128456 4.0317626 2.816289 13.295051 -8.052714 8.640608 14.533182 -0.715185 -3.2210596 -9.134032 -8.692361 9.806829 -17.567966 -12.150581 -6.349114 5.001667 2.6680722 -2.8494189 1.8519942 13.487922 -7.4966464 -4.5867076 -1.7864118 2.8345063 18.397362 -3.931447 -5.0413566 -6.481128 6.481591 1.5613669 -2.4062557 -5.0046706 12.677089 -3.036083 1.1469479 -9.314965 -5.439273 -2.6753044 16.150757 10.549093 5.1436615 1.9708344 -4.255741 8.17703 4.8737717 -21.379976 -5.506229 -1.4876812 -3.5599432 -8.862089 -4.663822 -3.1251845 5.608615 -4.665877 10.409555 2.2723808 9.630489 -6.7449646 -0.25268924 6.9924703 14.246467 -0.70558876 24.1461 4.813087 -6.164437 -13.356869 -2.7424016 1.6143835 -0.91708475 -5.844477 -9.365045 -0.5972579 12.469969 -12.75565 -0.50833553 -7.413312 11.083209 -4.7538404 17.075073 -5.9968805 17.341959 -7.532927 1.1103268 -19.98887 -2.472343 10.873184 10.087996 7.96725	(3S)-3-hydroxy-3-methylglutaryl-CoA is a 3-hydroxy-3-methylglutaryl-CoA where the 3-hydroxy-3-methylglutaryl component has (S)-configuration. It has a role as a human metabolite and a mouse metabolite. It is a 3-hydroxy-3-methylglutaryl-CoA and a 3-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxy-3-methylglutaryl-CoA(5-).
86290217	7.806511 22.587994 2.1485837 -5.3457994 4.950513 -26.09749 -4.3970838 13.697553 8.873266 15.373027 15.867121 -15.447544 -3.5420501 14.876276 6.450688 -6.2639294 13.464422 -2.2105098 -36.710594 17.430069 -21.246916 -22.02835 -23.135979 -14.405215 -19.209732 8.030867 4.4361224 23.699879 -5.9979663 -15.862394 0.3094733 1.1388167 4.089159 18.112137 23.615515 6.872787 3.163303 19.607817 -1.9446712 2.2009473 -15.779638 3.46364 1.1550747 -8.299397 -19.424421 -1.4956464 8.870173 -0.16194518 -3.4726207 12.224151 21.395739 -2.6987815 13.750557 10.091936 18.795258 -0.6865776 2.5859902 2.6811688 -9.1445875 -12.541236 8.276413 -13.549254 10.094999 18.92236 -7.794449 -3.2456408 6.9458466 5.0584273 6.08381 1.5902443 -1.245656 9.941083 -22.701572 7.6484203 3.3166292 -0.74070823 -18.937344 14.324519 7.847396 8.819874 -9.087533 -12.289289 -1.3981342 11.867348 3.3613293 -5.512438 14.115718 4.5137343 20.493319 -13.482709 -2.6060598 -3.0159519 5.7557354 4.5502825 -7.7163997 2.0662675 13.593909 -2.205821 3.0530424 0.7954932 9.656619 3.6586149 -16.158026 -2.067859 3.9727905 -1.0880395 -2.204214 -4.1186304 4.868295 25.273418 -21.16407 -3.7229435 -8.443166 -2.6172066 17.855186 -5.760353 -2.3975272 1.2571123 14.685239 15.930747 17.140781 -0.2680842 -27.269657 -2.2569382 14.890851 -25.765133 32.416134 15.991919 -6.7348037 24.96683 13.622452 2.7486088 -22.818003 20.17639 32.204865 2.4680953 10.812255 2.6823752 30.116169 21.682547 -3.8856595 -5.9677653 4.738764 19.225945 27.056034 -22.613773 -10.453431 28.513159 -25.281796 4.471718 15.490067 0.17055693 -26.984062 4.2999434 -6.2783036 5.168399 23.91806 21.906921 26.81166 -15.101835 -17.970222 1.413393 -26.40665 -10.531263 3.1641765 -12.765716 34.77557 11.903417 -17.81132 -4.0578356 6.266787 12.6221895 13.684661 -6.29759 0.15583396 -7.3904433 23.289383 13.176023 -2.2321007 -0.5692387 0.51345587 -0.57243 -10.918864 -1.9494014 17.496386 1.2313678 -1.8702862 -4.662189 3.3482623 -1.1572568 19.237482 13.949747 7.1245804 -7.607477 -4.523671 9.85041 6.194108 -3.1629834 -2.194003 -0.61728024 -6.1115584 -11.111735 15.19011 19.521425 5.5694985 6.8518124 3.8386674 -4.453469 11.856537 15.69081 5.812385 4.7694097 -2.106792 1.1268041 2.9420836 13.5072975 -5.2858686 5.676331 11.094562 -0.87773114 -0.3562243 -12.28302 -9.876393 9.284671 -15.0577135 -14.732796 -7.153155 2.4299674 2.2259712 -1.3033603 0.11379495 11.232608 -4.3970346 -5.6812906 -1.5084023 3.6215105 20.11088 -3.2394202 -3.7820258 -9.760184 3.2400396 -1.3560851 -5.391112 -3.2017741 9.646752 -3.4873683 1.5179361 -5.586748 -3.9304442 -4.2310324 16.23991 9.306069 2.9376583 2.3327575 -2.6240296 12.161822 7.7820935 -22.745642 -5.239342 -2.3935266 -6.96519 -9.518101 -6.587915 -0.97327626 2.8574638 -6.6206713 9.3944645 1.4187491 11.140995 -7.0277476 -0.8614619 6.657462 11.239044 0.56857955 25.74431 5.722062 -4.5160823 -15.068403 -2.3304076 -1.1875012 -2.2684243 -8.910476 -7.2430997 1.0950936 12.37284 -15.285796 -5.5914254 -7.155385 14.478321 -4.1376953 13.825561 -6.8593574 22.03643 -5.1588907 1.1840086 -22.916273 -1.1364622 6.128644 7.627581 10.738716	3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid. It derives from a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid. It is a conjugate acid of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA(4-).
10316935	-0.13307819 2.3920703 -2.763432 -3.1365547 -1.510756 -8.252919 -4.7301908 2.919068 2.484068 1.3912244 9.222677 -9.853126 -1.435713 15.180319 9.322613 -0.47085035 11.22395 0.27068764 -14.688011 4.659429 -3.4153855 -11.55306 -0.49687225 -4.869374 1.5289031 -0.07496126 -0.49256393 11.997424 -2.2991931 -3.2728276 0.21054606 -1.5350986 4.743741 5.639384 3.9826262 2.7800045 0.7109437 3.0028477 0.24052161 -5.189737 -1.113858 0.82248414 1.0173265 -10.499128 3.5075378 -2.1954157 8.173847 -4.129325 4.3919644 10.18515 6.29214 -1.9427515 4.497658 5.7177625 -1.6759428 6.3620787 -8.297216 -3.0373878 -2.3750122 -2.1419606 -1.2287643 -5.002859 -2.8622246 4.1332583 -1.4395022 -3.966852 3.7360575 5.370556 -1.735082 5.039898 3.0942073 -3.466145 -2.8293614 -0.5985377 -1.3851897 -7.051568 -7.46016 15.2620125 10.605049 8.839468 0.6072544 -4.514877 -1.068944 1.762502 2.2195692 -2.16025 -1.1709034 -4.9550195 12.235848 -5.201951 0.64446956 -6.652072 -1.9502314 -1.2441685 1.9831505 3.2119794 1.8006631 2.9516678 -5.8138394 -0.82407695 1.2016467 -12.977452 -9.905466 -1.4744499 7.946419 3.6904998 -1.4139425 -4.574401 2.4036283 -2.700714 -6.8933353 0.6990651 -1.1064364 0.13492084 9.395064 -6.08266 -0.27545613 -4.5140414 5.2158365 11.5257635 6.8259926 1.6029406 -5.452118 -3.685189 10.307206 -9.152889 7.3860474 5.020184 -7.6424556 4.8151526 2.2345607 1.3624116 -9.751873 0.4173602 14.873722 7.966008 -1.4493963 -2.6643622 5.4960923 11.779662 -5.226104 -3.586255 -3.3086858 6.6246223 10.209307 -7.3958473 -2.8660746 1.238255 -8.220483 -0.8593119 6.7845244 -3.406239 -17.508373 4.2270703 -4.0261183 1.8058916 7.8200493 2.066153 -0.6697536 -9.351321 -3.8078492 1.9893568 -0.53645825 -5.802139 7.089767 -2.7670674 13.670278 5.9838157 -3.1820016 -6.7317715 -0.26118448 6.005505 6.3371763 -3.001735 -0.8400743 -0.768899 2.8047369 2.218478 -2.9627051 6.0520372 2.7907038 -2.5390172 -11.931541 -4.9477134 3.9317467 -2.827538 -7.7508564 5.3916483 1.4154456 3.498018 4.9008584 1.3958833 0.5885521 1.2522852 -6.835167 -1.2510706 5.952603 -3.6948562 -2.328414 -1.5744209 2.6671052 -8.406477 3.4123235 5.6426086 -2.3063335 -0.81692505 -0.014177889 -3.5802712 4.1008773 1.8619297 -2.2961934 6.959132 -1.6627953 -3.6609359 4.0230403 1.0577743 0.3683602 4.316795 -2.1717162 -2.774032 3.0223162 -9.333273 -5.328723 -1.8017933 -4.9341946 -4.7185636 7.1071677 -3.835306 3.3872728 -4.948817 6.293133 9.075776 4.820789 -2.3437552 -4.1447554 -0.67625105 -1.4487212 1.8214252 -1.3676578 -6.924676 0.75182676 -6.55567 -8.285532 0.2715443 2.0198967 -1.783657 2.9363015 0.91393036 -2.573301 -0.54725456 1.6998134 7.660645 2.539099 1.4475592 -3.372148 0.3112588 4.329687 -7.460703 2.2469342 -7.2454505 -0.6149627 -6.193054 -5.599641 4.912777 -8.918904 -0.11739167 1.0910913 0.34520426 2.5246503 5.3242025 5.9795246 -4.75442 -1.0074173 15.145901 9.981311 -1.2647991 4.39659 7.024981 1.5264348 -3.1748922 -13.97967 -6.005311 -5.17049 6.7390723 6.50365 -7.2796044 -0.141827 0.7604594 11.67709 4.1786475 1.9708107 0.108585335 10.320545 -0.7194279 0.70070136 -7.658835 4.9139686 -4.6834188 4.2667456 5.09006	Artoindonesianin P is an extended flavonoid that is 5a,6-dihydro-5H,7H-[1]benzofuro[3,4-bc]xanthen-7-one substituted by hydroxy groups at positions 1, 3, 8 and 10 and geminal methyl groups at position 5. It is isolated from the tree barks of Artocarpus lanceifolius and exhibits cytotoxicity against human murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
44229114	1.5250928 3.028814 1.9573203 -2.2540836 -1.6850343 -4.8488936 0.50142473 2.2966971 0.84086007 1.0289004 3.9129226 -2.186579 -0.8052963 0.56181586 -1.3298545 -2.482145 -2.1135302 -0.7345301 -3.5047798 1.870844 -5.5044928 -3.7212415 -3.53865 -2.1546075 -3.527587 0.8972799 0.5259635 2.2505891 -1.1818279 -2.4028392 -1.4274054 -2.7513888 -0.18483958 1.9857846 3.487688 1.8343263 0.5418268 2.065381 -0.9333753 2.5668623 -2.9275224 -0.1450072 -1.3561857 -2.0623665 -2.4499404 1.2517693 2.0864794 -0.62005174 -1.9966248 -0.008091807 5.831307 -0.9146513 1.9137031 1.6970627 3.6851168 -0.94724303 1.4128511 -0.8785584 -2.9290764 -1.0375783 0.6700727 -1.4187676 1.0907415 1.9328781 -0.089159 2.0961323 2.3077447 0.20592776 2.1467268 -1.4725552 0.21748531 2.9141564 -4.129395 -0.80535567 -2.2307127 -0.40455222 -4.0266223 0.025145508 0.014035165 1.7340392 -1.0072318 -2.9937944 -1.8513055 -1.083753 -0.1329377 -1.5347949 1.6906754 3.5474842 1.8936638 1.206327 -1.7390702 -0.33683407 -0.4525676 0.103552625 -2.9939847 2.2241955 3.8842475 -0.19658688 0.30295765 0.18391909 3.0250432 0.7106241 -1.8034989 -1.3234887 -3.0195436 -1.894927 -0.6285239 -1.8621082 1.1220155 2.3407722 -2.8362186 -2.8320348 -1.122944 0.7540786 3.2170405 1.1387095 0.6689646 -1.6033245 1.9467683 0.5499074 4.1561728 -1.1591883 -5.1947575 -0.48571613 0.5643665 -3.4534078 4.6368594 4.2425895 0.32781106 1.2280313 2.6070743 -0.18231843 -3.567725 2.3134522 2.6962047 1.2195599 2.8930314 -0.91494185 4.932075 0.4200904 -0.061249867 -0.357599 -0.924481 2.388557 4.20131 -4.013007 0.65260434 3.8625834 -0.62805533 0.25717977 1.0655769 1.1222783 -4.2446594 -1.7073373 1.7327901 0.7710989 3.0005414 2.129059 2.1536856 -0.43634814 -2.1964092 1.9078717 -1.9766212 -2.7283192 0.46141875 -3.959286 3.531898 1.0869904 -4.4131513 0.66837394 1.734136 3.4647503 1.1912534 -0.6215828 -0.4691791 -2.3780317 4.0912256 2.412405 2.151115 -3.17685 0.6170696 0.9191257 -2.1355007 -0.16006644 -0.052289583 -0.77150834 -0.4917963 1.0764633 1.5292474 1.2353598 2.1948946 4.602028 1.3426422 -0.5852939 -2.7327023 -0.56810904 2.1235583 0.2957545 -1.9744749 -1.0251921 -4.2568965 -0.3343716 2.7102258 4.3078403 0.8155844 1.050501 1.3291663 1.4576136 3.023099 3.241644 -0.9589727 -1.9709144 -1.8225182 0.23611954 -0.47695103 -0.059915483 -1.1763523 1.3023539 3.4133976 1.7009677 -1.033701 -1.2376213 -2.1524708 1.763813 -2.7306454 -2.4909568 0.45274228 -0.05643308 -1.9800677 0.33136848 -0.25181422 3.7155645 -1.52974 -0.28639674 1.4625269 -1.4998674 2.9083498 -2.3130064 -0.20807412 0.16081488 1.7155975 1.1364813 -0.08541193 -2.0444152 3.3990178 -0.45024282 -0.7360246 1.7196691 0.19407296 -0.5925145 1.7454704 0.44624287 0.20828493 0.7143091 -0.87342715 0.91041344 0.40563357 -2.2678926 1.192137 0.7320835 1.0299661 0.057454314 1.3564236 -0.28118652 1.5464338 0.27307215 -0.082500905 -0.06196479 1.67466 -1.9319347 0.5696138 0.9019112 3.3729846 0.3094806 4.45055 1.128608 2.3598783 -2.7172692 -0.9168019 0.66470814 0.6686639 -2.2729661 -3.5848103 -0.033202443 2.6891208 -1.1397299 0.34794584 -1.2081401 0.16143447 -0.47126305 4.879987 0.8567711 1.9136424 -3.5972419 -0.13822573 -2.0859356 -3.1961768 1.564399 2.6966825 1.5530633	2-phosphonato-L-lactate(3-) is a triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate groups of 2-phospho-L-lactic acid; major species at pH 7.3. It is a conjugate base of a 2-phospho-L-lactic acid.
53477576	3.1739328 16.142567 0.021002784 -18.452831 6.4722714 -12.404603 -12.078401 13.2797785 -10.524402 8.527275 13.276002 -13.556825 0.800043 -1.438425 0.26202813 -12.806706 5.0225554 4.9636416 -19.818169 11.027624 -18.074728 -11.955656 -10.926304 -26.81272 -8.491003 7.9671288 8.4423275 22.63957 -14.573464 -14.275218 -4.488396 -6.483369 2.302744 15.14278 9.693773 10.520617 1.3432964 26.172674 -4.8979836 12.281424 -11.604531 -7.004809 2.071239 -3.8052251 -17.601767 -1.9141802 8.21484 -3.2461538 -7.6080523 13.092292 17.951675 1.7824717 8.516356 6.573547 5.2746296 -7.998016 2.9583828 -5.0258365 -6.4967856 -5.8390207 0.15871158 -6.880538 6.6894183 10.726995 -0.73856527 7.117434 3.9399052 -2.7934666 4.6163583 5.4019117 1.5873849 7.7347608 -9.92295 7.2452173 -8.497458 -2.339424 -9.829434 11.3498125 10.416411 13.1705675 -14.946382 -15.338377 -4.5000014 6.7335634 6.123086 -9.298892 2.2931285 7.3559375 27.742598 -4.667839 -3.1943274 3.4741013 0.27369747 9.00325 -5.529287 -1.4098728 2.1347427 -9.938932 -5.5235953 8.776521 4.2659793 2.8314826 -13.511871 -10.254946 -2.9555802 1.7680205 2.3665512 -13.026095 1.8595817 22.209887 -17.712898 -2.8798285 -16.603603 6.1607633 14.057009 -9.8365 1.0162889 4.9967976 2.7720435 23.393429 14.1878 -2.1211972 -17.266844 -4.696877 13.953829 -29.69556 26.376945 19.459276 0.3389789 16.738272 26.082148 -11.005314 -18.41275 21.396685 17.659687 3.7994661 -1.6321117 -6.016892 26.708439 11.039804 -6.6577888 -1.8235807 3.447611 16.89594 23.955006 -25.772205 -6.299562 23.582502 -21.188887 4.837315 13.808715 0.14049754 -9.50995 1.5571132 -8.609542 2.6964765 18.313814 13.54354 20.762163 -12.048919 -23.963795 -2.5708084 -16.941694 -14.413042 15.7095 -14.327691 22.394068 14.342038 -17.965652 2.6108363 1.8404156 7.6842284 9.496099 -6.133075 3.8014553 -9.712785 24.372305 14.821164 -23.491867 -19.682766 16.336018 -1.3881699 -13.497565 2.7458832 12.669786 8.625913 -8.892411 7.4866157 2.5195928 10.329306 19.884258 14.759948 -0.97462755 -4.10365 -14.988604 -0.35333347 6.664041 7.801145 3.1379106 0.23705584 -14.565638 -15.455223 7.8862405 14.994288 0.31518942 -5.2077713 5.1977916 4.672396 4.657606 15.467761 -6.932477 2.9768682 3.6278627 -10.829163 9.85342 4.216852 -15.149376 -0.015377261 3.1616356 0.8598829 6.8305063 4.0439415 -16.977758 -0.35915232 -26.312187 0.22629577 4.76419 -1.382394 -4.9260826 1.2261946 -2.8034046 8.293304 -9.394571 -10.202125 2.7187536 7.709903 11.862914 3.6860285 -0.22092417 2.6607485 13.759445 -5.113104 -6.385126 -5.4804645 4.065737 -8.068809 10.303541 -0.17150491 -11.646627 12.026232 17.217617 8.42417 12.3632 -0.77142984 -13.776566 0.021424402 18.115868 -20.943943 1.3020235 -16.454008 3.2642212 -14.968496 -6.2978253 -1.5220221 4.447013 -3.0200207 -0.42703685 5.3521423 11.4654455 -4.338305 -6.118879 -0.14043108 14.051336 13.484319 25.203758 0.7798227 -2.623237 -8.186268 -1.5514152 -3.3824966 -15.973293 -9.098499 -10.559977 0.3496262 17.921492 -5.311144 4.4720035 -2.490625 14.090784 -1.9083748 16.166222 1.7528248 17.762323 -3.448808 12.096977 -17.372343 6.6724286 2.3670263 9.163201 13.348966	N(2)-{3-[2-(2-{[(1-{3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain polyether-based multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and an amino acid amide.
45266604	8.076488 19.5981 6.771644 -8.411195 5.261686 -24.583992 -4.033085 16.587393 5.7048125 13.327108 16.347773 -12.864895 -2.248601 6.371663 4.615359 -12.382496 5.14579 -1.201674 -30.011019 11.808354 -22.292486 -19.008356 -19.54219 -16.442198 -16.471668 8.294227 5.1261663 16.711416 -8.226702 -16.328377 -2.8924947 -4.32277 2.989962 16.264101 18.300636 7.8338895 4.2499533 19.491243 0.0005434267 7.4415183 -14.68375 -0.62603694 -2.8385289 -8.007174 -18.04777 2.001104 8.170748 -0.40645805 -5.1462846 6.94384 23.249968 -1.4011165 14.349678 11.666202 19.236403 -4.870332 3.8253021 -3.0816214 -9.7687435 -11.301137 6.507351 -11.635116 8.649397 12.015883 -3.49398 -0.71783596 8.630287 1.2848139 6.212325 1.4193484 1.4986279 8.936292 -20.010788 6.002636 -3.5520866 1.1646694 -18.920925 5.924902 5.5816884 6.081945 -8.457116 -13.195275 -2.391723 6.520403 2.934129 -2.4059665 11.784106 10.573784 14.113761 -7.6299977 -4.893261 0.51027715 5.582973 3.8663962 -8.639432 0.9362362 15.696997 -1.9893111 4.908083 2.9071617 9.924347 7.8908486 -10.919911 -2.4754739 -4.39354 -3.523516 0.6135017 -3.6353765 8.277325 21.388609 -18.375313 -4.8672028 -12.3598795 -1.7751297 15.489613 0.59651667 -1.4397953 -1.0594226 13.646366 12.698357 20.089045 -4.0017805 -25.1365 -1.3117206 10.975032 -23.005772 28.253925 16.13839 -1.2975218 20.100489 13.277513 -0.62943023 -17.306341 17.798471 24.238445 2.5521808 8.281436 -0.89627385 28.071112 14.770698 -0.3237431 -6.2798014 4.0378933 17.921272 27.392443 -23.056042 -3.9754884 26.322153 -21.42238 3.1935413 14.87671 1.9253329 -23.425858 0.3563342 -5.1332703 4.6541905 19.05212 20.358143 22.68594 -10.317867 -15.633434 3.373634 -20.010838 -11.740637 9.335013 -14.059488 26.717598 11.862041 -19.341335 -0.096332 7.089506 11.888321 11.128527 -6.9439034 1.8180103 -7.4982405 23.76125 10.530563 1.4595926 -7.1428657 3.4629898 -0.81428856 -7.7226267 -2.3213234 11.646788 0.15747768 -3.9586341 -1.9132521 3.3827863 0.86705226 15.907211 14.240472 2.0984166 -2.8553543 -9.7164755 4.321207 3.1675594 -2.3346772 -3.23735 -2.759655 -11.276842 -11.079231 11.673037 19.085644 2.0715857 3.406484 3.4762428 -1.7377166 13.796923 14.12365 1.9860902 2.7360075 -0.4384886 2.9611979 0.4533463 9.720055 -6.041049 5.9708624 13.707854 0.73958665 -2.0024445 -7.7775326 -10.081846 8.016513 -17.521107 -10.991978 -2.7436953 0.57918906 -0.39276165 -2.3149137 -1.9734167 13.053228 -6.990165 -7.40205 2.5806441 2.143941 19.742334 -5.409656 -1.337188 -3.9211223 8.890879 0.041808546 -2.2387779 -7.6920557 13.519879 -2.488403 3.5522943 -4.9084554 -3.6164896 -1.1623445 15.330766 7.819749 5.2421503 0.04695767 -2.8300798 8.402925 6.2876763 -19.351116 -4.7104435 -5.5864134 0.2511879 -9.416625 -1.7209249 -3.484719 6.798884 -3.3357627 4.8837924 3.5287175 10.625677 -7.3724446 -1.1541045 7.5531926 17.093798 1.3572419 22.64388 5.1597195 0.26390728 -13.604823 -1.0959195 3.1958473 1.7010187 -6.893158 -9.131953 -0.95773983 14.464697 -8.810904 -0.20601729 -8.057336 8.369785 -5.234138 19.660582 1.2443379 15.208077 -6.530089 3.980451 -17.464066 -3.2827704 9.20833 7.962774 8.333073	Glutaryl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a glutaryl-CoA.
122164831	6.8816247 7.2841277 -0.05298029 -2.4705696 -4.531889 -12.484063 -3.4970458 -1.1732383 7.2803555 8.048949 5.791691 -5.8177567 -5.587529 11.475975 1.9783685 -0.16137001 11.782723 -4.629525 -14.794065 10.409474 -8.497522 -11.847819 -11.719016 -2.248942 -11.391298 2.631513 1.2059116 15.213726 0.5250346 -6.150231 1.0814261 2.4112704 0.48697343 8.704075 16.880455 -0.9341465 -2.6644323 7.047214 -2.812257 0.9408811 -10.564152 3.83699 10.07985 0.18856698 -0.7595322 -1.8004124 3.0194278 -0.43806058 -4.1386056 11.696265 8.214592 -5.709113 7.8888874 -1.1969527 7.9083467 7.533803 -1.2434642 8.7981415 -3.956045 1.1832318 7.515533 -7.113953 -3.7881296 10.505491 -6.3265557 -1.5508351 3.0766573 6.068447 2.6128902 -6.8663306 -4.6119685 4.358178 -6.974797 -0.21755202 4.2826877 -9.140511 -8.688413 12.95277 3.6290982 5.7707343 -6.7557483 -6.7960777 -2.5906227 8.117932 4.236851 -8.102903 6.273143 -2.125665 12.585818 -6.490469 4.5149474 -2.3786201 -5.664761 4.2429557 -4.5509844 3.1632602 0.771327 1.2676748 -3.5447118 -3.7187066 3.644078 -11.051118 -12.701022 0.53062445 9.699321 5.7507286 -8.423665 -9.342874 -6.2716885 9.045444 -11.145211 4.8916903 9.099118 -0.5429662 12.952244 -9.125687 -1.1347092 0.44436225 9.353234 8.786674 6.581545 2.9529831 -8.257016 -6.1174893 9.887728 -17.292318 15.113452 6.2105675 -8.803244 10.34856 2.8766096 2.5562057 -13.018241 7.9130445 15.525267 5.040232 9.434627 2.626174 11.580231 11.942001 -7.877716 0.024162859 2.501115 6.2038207 7.6905565 -4.529791 -8.566584 11.444245 -7.0116105 1.0520505 0.28048402 0.63529265 -7.321294 0.8151125 4.286784 0.34001672 12.04013 5.283715 11.166383 -5.177082 -13.938037 1.9144735 -10.229218 -3.0856018 -9.070064 -5.0933647 18.96833 4.40208 -8.18988 -3.081973 1.728139 5.781423 4.0227385 0.38202107 -3.2742848 -1.6559206 2.6273694 11.228227 -1.7601237 3.8899262 -5.8036203 7.2616444 -10.669715 0.0064751506 4.3824034 -2.698353 0.4360131 -4.1435475 3.1350968 1.8620564 10.042482 8.29323 6.5349836 -2.5638041 1.1536524 5.01093 6.785222 0.4321381 1.7376 3.4957664 3.793821 0.61880577 7.7812014 12.085407 7.119221 6.7597127 2.446365 0.92023075 0.7549414 9.689422 0.27658445 -2.7911189 -8.201521 -5.739777 1.6540262 5.411236 0.57378787 -5.9594727 -1.2594285 -0.088440076 4.6493583 -7.969058 -4.3393316 3.4923518 0.6223736 -11.551829 -5.781339 0.5291765 1.7418522 5.8039675 -1.2146109 -0.028198004 6.3879523 0.7344028 0.4146331 4.465326 7.98768 0.7811852 -4.0807242 -8.7791195 -6.4310236 -4.40272 -5.6727214 1.8641968 -2.7772083 -0.81257665 1.2637563 4.0896406 -2.929259 -6.4976106 4.142769 2.1146023 -4.606401 4.2915792 2.0901067 11.738086 6.269814 -10.745162 -0.058709987 3.086451 -8.891477 0.5544647 -3.0498304 0.41540766 -6.39025 -6.3670797 2.550144 -1.5419309 9.348203 -0.336587 -1.6421789 -0.45389712 -1.9598385 7.661256 13.332818 3.5383565 -1.4068589 -6.1616955 -1.4584302 -5.188514 -7.857194 -7.320992 0.96316063 0.49251285 3.0337386 -11.366848 -13.11659 -3.8954248 13.676465 4.7015057 3.5457244 -4.848216 17.76182 -0.30298305 -1.645892 -15.070027 0.3257009 -5.5874453 4.8063707 6.036357	Etiocholanolone 3-glucuronide(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of etiocholanolone 3-glucuronide. It has a role as a human blood serum metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an etiocholanolone 3-glucuronide.
2405	-0.6673084 6.1105056 -0.599077 -7.08627 0.59567064 -3.2142446 -4.4763694 2.1736703 -4.406446 0.4826934 6.335487 -7.2128997 0.011499889 4.0218368 0.99709076 -1.8471335 -2.1147778 0.12010428 -9.752725 3.1619947 -7.667158 -2.593525 -1.6183431 -8.982432 -4.403454 0.8602899 0.72306764 11.038958 -4.6642447 -3.966855 2.1655107 -2.2692347 -1.8516822 4.9512157 4.3335896 5.3716655 0.97497964 5.0291967 -4.055174 0.16547245 -2.610513 0.079429805 -1.961869 -5.7926626 -4.953241 -4.083753 5.6806607 -2.0463872 0.7707375 7.194885 7.490889 1.3034596 3.0811727 1.2135696 1.2175249 -2.5951612 2.4085135 -1.7424381 -2.8143525 -3.4934368 -2.6248496 -5.587067 2.8343828 7.8342905 0.8934563 1.1917746 3.2566688 -2.1657274 1.6936507 2.3147218 -0.5604519 5.1135745 -5.2573814 2.6074421 -4.528072 1.2980626 -5.5439215 7.001365 4.085283 7.237491 -2.3468306 -0.39335772 0.742242 0.28908643 0.09501785 -3.9003057 2.0581195 2.239159 14.160664 -2.7696538 -4.187272 -4.385858 0.7183101 0.62673056 0.70107776 3.6153846 0.97601926 0.1921455 -1.3557316 3.5594296 2.4258652 -1.8294008 -3.8909159 -3.6726418 -0.34215856 0.050981566 -0.97034466 -3.0006294 -1.0599325 6.5715113 -5.1081176 -6.103131 -9.54027 -0.037914053 4.0104446 -1.7693845 1.008993 3.0672219 -0.37078017 6.0409784 3.9027698 0.29658526 -5.767063 0.47598618 4.5533156 -10.819878 9.87735 8.898494 -1.253428 2.574445 9.917989 -3.2001958 -6.8701577 5.6484385 4.377714 1.2465364 -3.9663827 0.31834 8.151192 1.2666336 -5.239373 -0.5929246 -2.6711063 2.34773 8.508683 -13.371728 -1.0096848 5.55942 -7.135018 2.2691407 4.8425946 -1.7402514 -8.492493 3.4259646 -1.6173148 0.67574584 3.7476485 6.1411624 6.0092463 -6.161343 -4.2385473 -1.053194 -4.570806 -6.3890104 5.49261 -1.7743471 8.9684725 4.392087 -3.2590222 1.1588972 1.7997788 4.0548215 3.4099479 -1.8796394 -1.0061901 -4.8674083 7.6620436 3.0242596 -8.956804 -7.633164 3.787624 0.48199177 -4.5433216 0.08197418 4.6002474 2.9543672 -1.9250185 4.4351416 0.3104355 3.8818352 4.1040673 4.350149 -0.6999824 -3.0037332 -0.30090392 -2.9655855 0.1583533 2.5097523 1.4071778 0.39526853 -2.7864146 -3.2059822 1.4633114 4.3189783 0.9920697 -0.8086575 -1.353241 -0.95658034 2.2029567 1.8123331 -2.3279092 -0.78884184 0.6268155 -1.2061952 -1.0317626 3.800805 -3.02556 4.105908 2.8804798 -0.58770967 2.2954335 -3.8957696 -5.5479293 0.3732202 -11.689189 1.3805009 2.773637 0.950742 -2.3177836 1.4713444 2.193569 8.085135 -2.0780845 -5.3803144 2.1283793 -0.499447 4.5041614 0.5884037 -1.4340647 -0.11798149 1.7427933 1.4822863 3.193628 -3.1256223 4.6103816 -0.2619471 0.44113672 -1.2644159 -2.757169 3.4151435 2.094471 3.4956458 5.264621 -0.42233407 -4.4782286 -1.9501585 3.2928576 -5.0752754 0.22592928 -0.73076844 1.5449332 -1.5871603 -2.5720897 0.4794266 2.0518377 1.8102087 -0.282134 0.47369576 1.9021975 0.11436725 0.7271813 -3.5263815 -0.2971818 1.6171113 12.318206 1.3614235 2.0152256 -1.0782188 2.362598 0.2879604 -5.130638 -4.6905484 -5.081512 4.446117 8.683917 0.15349336 1.4341117 -0.6964008 5.5514297 0.11821785 3.175832 2.5254972 8.411028 -6.434866 2.590383 -7.817902 -2.228788 1.9742624 -0.13060257 3.9976163	Bisoprolol is a secondary alcohol and a secondary amine. It has a role as an antihypertensive agent, a beta-adrenergic antagonist, an anti-arrhythmia drug and a sympatholytic agent.
439456	1.8572316 13.034418 0.14443083 1.0532618 1.388633 -16.971292 4.423338 4.875498 7.873478 4.382404 3.6432242 -4.9622297 -5.9869037 8.938173 2.081759 0.10304707 5.1138864 -2.8061864 -18.64979 12.381214 -8.368207 -11.706965 -11.193722 -2.3645363 -10.047055 1.9014627 0.9364074 5.675385 0.08461237 -2.2772186 -0.51295626 2.3600912 2.9756727 6.2495766 13.599614 1.3034304 1.2828668 7.31239 -0.62576693 -2.3527937 -8.89602 4.020933 -5.0308943 -3.8596468 -8.192688 1.5563102 2.4876316 1.1531014 -1.8197074 8.075834 9.635187 -1.7964906 6.9539003 2.488107 12.546006 -1.4384433 -2.6203654 3.9632666 -7.4607854 -5.8968143 4.935257 -6.905679 5.5474586 11.038095 -3.841445 2.4117198 0.8324928 2.3640084 2.486704 -2.079778 0.24969202 5.2415957 -11.686819 5.5671673 2.3940017 -0.44385365 -12.646703 7.9787374 0.20824282 2.564273 -2.8893886 -6.2663965 -2.8503895 0.23620099 -1.341537 -0.9023335 10.210296 2.1364512 7.8177953 -3.1625042 -2.0063348 -2.317556 1.8112028 0.13035415 -3.3544014 -0.96553946 11.857688 -1.7410147 4.5119658 -2.0996287 9.521853 4.0688143 -11.225971 -3.0008698 3.1357584 -2.0359404 0.7407362 1.241969 4.8789287 5.7641726 -8.772455 -0.27574652 0.7324129 0.8850261 9.279706 -4.8849864 -2.1032403 0.8139185 6.9585276 4.591545 7.566792 2.1995118 -16.725357 0.25535476 2.977776 -9.733209 11.829944 7.912364 -7.265983 8.253296 2.8445148 4.8791223 -9.1947975 10.586277 17.663292 1.1541835 10.238117 -3.0098665 12.153382 9.609637 -1.737841 0.9371445 0.40080136 3.8654242 15.9322 -7.699542 -4.741034 13.676729 -10.643358 3.650754 11.371169 2.5286992 -12.535582 -0.14912063 -1.4881442 6.4935446 15.910803 9.79787 13.955925 -5.284759 -9.163983 2.7254367 -11.967503 0.63355786 2.7875206 -4.9386587 20.760279 2.6671846 -9.540693 -2.4423048 8.348541 10.559233 7.8306627 -2.6327512 -1.509647 -0.7243257 11.498643 5.9157586 3.0169444 2.3120306 -6.388136 0.30560133 -6.4258895 -0.94992167 4.9942985 -1.4395081 5.532465 -5.759308 0.9898634 -3.3416235 5.4853225 7.053671 5.9684486 -0.868963 -0.8860428 6.737165 4.33143 -0.22755042 -5.6650925 -0.8762371 -3.8733377 -3.4628804 8.865726 7.9115057 6.513068 4.0794363 -1.1026176 2.4151163 5.0204625 11.045753 3.4812727 0.12891917 -5.3138704 0.02216348 -2.2192574 3.5490742 -2.8892798 4.5591097 8.718542 -3.0916224 -6.499834 -5.0757737 0.11811638 7.576222 -1.6745422 -9.900341 -5.8212223 2.3216434 1.5352637 -0.76866317 1.0077592 4.6074896 -1.311112 3.6168222 -4.199446 -1.439268 8.86447 -3.7083044 -6.551211 -3.938521 -1.5818069 0.9970912 -0.87546825 -1.1391829 9.172366 -1.1963729 -4.402523 -4.926612 2.1667607 -3.7028375 2.4920857 0.7610016 -2.6448464 3.898544 3.5338652 6.4446 -2.3105574 -12.04233 -3.0342972 5.2358522 -5.655535 -3.036281 1.1717935 -0.35190567 4.5603504 -3.2554266 6.0501113 -0.9592236 2.5742774 -3.7302396 0.11722813 4.716893 3.4942367 -8.380897 11.369351 10.043573 -3.4170952 -11.810727 2.100714 3.2398164 6.4852366 -6.2030697 -4.320271 -0.7340797 4.744391 -9.670516 0.8267449 -4.8645535 3.563892 -1.5593086 0.9154682 -8.784238 8.668457 -2.603225 0.56510067 -7.885352 -5.1032143 1.3240312 7.3742256 4.2154784	1D-myo-inositol 1,4,5-trisphosphate is a myo-inositol trisphosphate. It has a role as a mouse metabolite. It is a conjugate acid of a 1D-myo-inositol 1,4,5-trisphosphate(6-).
136351783	1.8446791 4.315215 0.05556933 -2.2153518 -3.2740233 -6.5722504 -2.2905147 2.0970142 -3.8347404 4.4121127 5.0257535 -3.6520348 2.772194 -1.5700507 0.017283738 -3.9390965 2.446731 0.16698886 -6.0832195 2.605594 -1.328701 -4.2923965 -1.6716645 -4.4603868 -3.4563303 0.68473 3.5211017 5.628904 -2.8187358 -5.027065 -2.9607697 -1.9152007 0.25783405 3.3975632 5.1843987 3.7327518 0.042270865 1.7321573 2.3377478 5.3157086 -1.6260056 0.6886877 0.12718163 -0.8109744 -2.8821719 2.8114843 -0.005724907 -0.548766 -3.1008677 -0.43263304 4.8950286 1.0450686 0.8965522 2.662485 1.1761234 1.1668586 -1.5113809 -0.6752664 -0.087490186 -1.5448277 1.8354745 -1.0464133 -0.11696908 1.6591463 -3.4461966 3.665661 2.92016 1.8591226 2.1380177 -2.4141526 5.0694475 3.3122606 -5.428661 -1.5918541 -3.1336756 -2.1335783 -4.6923265 0.9849564 1.2173083 4.2400866 -3.0794294 -3.7544003 -1.8850982 3.4598956 2.4325097 -2.3835447 -3.8290813 0.54665005 0.7044885 0.46468586 -0.24493106 0.92191416 0.926287 3.18949 -1.9503453 0.20488116 0.8461768 -3.0592747 -3.2226176 -0.58032906 3.4497726 -1.83847 -3.1538436 -2.5898254 -1.523129 -0.1796706 -1.5163882 -0.84848523 0.92389023 1.8426793 -0.6649452 -0.8448383 -4.6067324 -1.851212 1.811038 -0.498237 0.7936275 3.6230328 1.4074359 3.696214 2.610114 -2.4169416 1.3915545 -1.3372097 0.8541553 -4.147589 5.1637325 4.346482 -1.543672 1.1758043 2.72021 -0.73401725 -4.270822 2.9086437 2.5817637 -0.05757711 -0.2915913 -1.1003618 6.8867116 1.9315181 1.1418278 -0.489576 -0.1759216 3.308688 4.524001 -6.354775 -2.52673 3.5595286 -0.23082866 -0.58264 -0.5802087 -0.47675213 -2.9058836 -0.5368845 2.6719513 -0.10044939 2.9087439 1.6651886 3.729955 -1.0755045 -5.8588514 3.1069083 1.6391898 -2.3157067 1.9834874 -3.2786531 4.8296003 4.608358 -3.0359674 -0.47908935 -1.5513343 4.3751917 1.4070694 1.0921462 -0.06134694 0.0634094 4.3066864 2.9920356 -0.6051101 -3.2787204 3.4695919 -2.5276163 -5.336237 -0.623865 0.5404153 -0.5219297 -4.9140296 -0.0018271357 0.60215217 0.6411979 4.69472 4.2370653 3.0828276 -0.83198553 -1.4620479 2.9911492 5.369786 -0.062061116 1.7847009 0.18954296 -3.1517968 -0.42156488 0.27903754 2.4848804 -0.94885916 -1.5451095 3.2717772 -0.3342879 3.9971626 1.370959 -0.010850638 2.2763445 2.4142256 -1.744195 4.8257046 -2.2729733 -1.3999424 -3.2268376 2.9296372 0.6811163 0.57937455 3.636053 -4.292704 2.1124375 -3.934729 2.6631126 -1.2339721 0.6148139 -2.0270607 1.9327481 0.20834404 2.5991395 -1.8820094 -1.0261115 0.6971054 -0.78453946 1.2156295 -3.5839868 -2.7763252 -3.0934396 0.20879194 0.6197624 -1.5037422 -0.78194284 -0.12541692 -1.4158719 -1.2793745 1.7668029 -1.9427565 1.4278238 3.8177867 1.4804186 -0.98172253 2.0277667 -0.34513974 -0.033230223 3.3640642 -1.5246089 0.46936563 -2.817803 0.8207161 -4.794893 -1.0082827 -2.6623235 -1.7934307 2.0290575 4.0771656 2.0899546 2.4499078 -1.5358626 -2.558363 0.61276144 2.8743458 3.7490191 -0.65554106 1.1120367 0.36662754 1.0305948 -1.0059134 -0.5498764 -4.5865707 2.6205204 -0.8171736 -1.3416666 0.5836032 -0.26255387 1.1784056 -0.03038615 1.0935934 1.289904 4.8901706 -0.4996865 0.2410835 -0.715176 -0.51088554 -1.2530105 0.18429735 0.7809128 4.279661 2.5037758	Cis,cis-2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-) is a dicarboxylic acid anion that is the major structure at pH 7.3 of cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid It has a role as a human metabolite. It is a dicarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate acid of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate.
107689	-0.7731011 1.3666122 -0.4921247 -1.0485961 -1.8427963 -2.3368137 0.30751628 0.47663778 -0.3582865 -0.10243415 0.9066504 -2.1459136 -0.011977326 0.28345478 -0.30399498 -0.06864551 -0.32238242 -0.69500554 -3.0302591 1.561986 -1.8864292 -2.048431 -0.574531 -1.9117508 -1.3357787 -0.10906112 0.39788824 1.1973075 -0.84925103 -1.6202056 0.1956612 -1.0386896 -0.012602642 2.2601247 1.4324719 2.0470924 -0.5894938 1.0988557 -0.2753044 1.8786144 -1.0264946 0.80177057 -0.5684629 -0.57738894 -1.6888955 0.13997084 0.4955647 0.84730685 -0.378283 1.8588963 1.6394033 0.6145265 0.035460636 1.0896033 1.3007329 0.5096293 0.77598965 0.9171917 0.13195744 -0.9618638 -0.1817522 -2.0109904 1.300779 2.4640915 -1.5479356 0.7422484 1.7499801 0.7010211 -0.19042237 0.34249896 0.6004037 1.9934452 -1.7817854 -0.47802153 -0.8660534 -0.8427925 -1.528535 0.6335921 0.25118697 1.654919 -1.3144847 -0.76273036 -0.25466472 1.3374479 0.9065752 -2.0988343 -0.54263926 0.86030495 1.9528427 -0.035713896 -0.7438101 -0.8122995 -0.24585053 1.3167777 -0.11919959 1.5620944 0.2986949 0.07005325 -1.3906059 -0.19015831 0.8614266 -0.54718816 -1.2485563 -1.217258 0.101329766 -0.71741456 -1.8050835 0.841103 -0.76093966 0.45962882 -0.32324496 -1.7868967 -1.2718089 -0.28324795 0.03255488 -0.5506915 -0.111245975 1.4911232 0.62437 1.1817517 -0.065544754 0.74607795 -1.2764087 -0.31170052 0.17311046 -0.7930517 2.3042998 2.2793643 -1.0664437 0.008662477 1.564445 0.66243076 -2.3132522 0.732516 1.7741203 -0.105735585 -0.582622 0.34116697 3.5308814 0.14297774 -0.9014832 0.089058004 -0.83812416 1.1086967 2.5300305 -2.9935498 -1.2254206 0.96887004 -0.40894133 0.5361677 -0.20511498 -0.7701936 -2.6074302 1.0381863 0.864398 0.09880572 1.8987993 1.0524539 1.4489913 -0.8044273 -1.7153076 0.26262316 -0.03552328 -1.3414733 -0.32244703 -1.02622 3.1700897 1.0345471 -1.0271816 -0.035251774 -0.3654909 1.8702246 0.8389376 0.20644212 -0.7971374 -0.42325476 2.7460132 2.4860969 -1.5967109 -2.129269 0.51388717 -1.0427533 -2.3307192 1.0984306 1.0598594 0.66889477 -0.96760917 0.35773602 0.9355516 0.9884272 1.585136 1.7296828 1.1555936 -1.387553 0.29108584 0.107284516 1.3227124 0.74717426 0.19589317 -0.43802932 -1.1469471 0.7398739 0.5392126 1.4408077 -0.4876809 -0.23715466 0.9689594 -0.008443087 1.2679968 0.7936275 1.250684 -0.45363298 -0.27972665 0.18406072 1.027634 0.640227 -1.4320872 -0.26705474 1.5827464 -0.19637322 -0.56397706 0.6047281 -0.9797367 1.2647312 -2.5179021 -0.027715713 -1.0809307 1.6855206 -1.3960606 1.254762 0.72017753 1.5541894 -1.2921302 -0.48519105 0.880824 -0.4645236 0.5136413 -0.14583656 -1.2091811 -0.8395356 -0.5966917 0.7298491 0.350676 0.1915595 1.0543178 -0.949581 -0.7581788 -0.4458084 -1.311652 -0.24645579 2.019535 0.6448176 -0.7638458 1.1716176 -0.60286003 -0.33916867 1.1140118 -0.6008824 0.15359904 0.81687176 0.14687696 -1.1201653 -0.65303713 -0.046862405 -0.48609853 0.5745183 1.7313323 -0.29575408 1.3367699 -1.270588 0.52854437 -0.43442115 -0.17616823 1.1030903 2.005699 0.5470288 -0.23294224 -0.65897536 -0.35961643 -0.5827592 -1.6456314 0.24373743 0.42992127 0.90423274 1.9492431 -0.54374176 -0.24761182 0.35609132 1.2576602 0.3828195 2.4168038 -1.1541892 2.0621717 -2.3505332 -1.1058929 -2.24683 -0.95972687 -0.49556258 1.3970706 0.87667966	(S)-lactic acid is an optically active form of lactic acid having (S)-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a 2-hydroxypropanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-lactate. It is an enantiomer of a (R)-lactic acid.
11653434	3.489178 7.2709312 -3.1553576 -1.5526247 -6.472581 -6.2867694 -7.102148 0.8684424 2.9328265 8.188746 4.6416197 -2.8965614 0.9185123 10.78861 1.5792712 -1.7272614 10.0267725 -2.416658 -12.894326 5.717129 -1.0019104 -10.255461 -8.143672 -1.911195 -7.733348 -0.69923115 3.8685904 12.511917 0.43543386 -4.5759134 1.2853926 -2.9034214 -1.7993779 6.0988765 10.564885 -0.8351368 1.2990692 4.8137093 -0.94456667 -2.314004 -2.1500752 5.5094323 6.920223 -2.658454 -1.4178307 -8.295602 -0.90172076 -1.5248934 0.5646181 5.996771 9.116603 -5.0111194 5.633133 1.7100002 5.069867 3.5920682 -4.3987155 2.3512323 -1.2865062 0.12477118 5.10415 -3.7547657 -4.3685756 11.751587 -3.5160189 0.7521049 4.7757196 5.204084 4.116374 -2.3786793 0.20788144 2.1399896 -7.1928196 0.12716001 2.3541453 -2.2030427 -9.475652 10.434818 5.328546 6.0905704 -5.572677 -1.5641161 3.581096 7.313312 1.5838907 -5.5013547 2.9573054 -5.270001 10.518682 -4.4806695 0.20447806 1.8989804 -0.68019223 3.3532882 -4.352155 0.53169596 5.0294333 0.90571094 -1.7460794 -4.7770433 4.733404 -8.227958 -9.077964 -0.8385341 5.377142 4.3688984 -2.161573 -5.520062 -1.408993 3.2757187 -3.2605793 2.3677602 -0.018270746 -2.5643404 6.297313 -5.3522444 -2.1173658 0.40259257 7.296465 5.8933864 1.9631265 0.55973935 -1.9269439 -3.6346583 5.2397327 -11.346194 10.118707 1.6496726 -3.798065 7.3363338 3.4604712 2.425356 -10.656349 6.526117 12.514702 1.397218 3.0966382 2.5744305 8.053049 10.043844 -1.0682917 -2.632762 -2.5283678 4.601196 7.5935097 -7.6788898 -3.9349017 6.176345 -8.211335 -1.5268961 -1.4559981 0.14327775 -11.706503 4.5196342 4.9865823 -2.4723387 6.8425326 7.1649256 5.5220037 -6.107208 -9.433239 3.2278545 -2.5576477 -3.9875941 -3.1557927 -0.20700593 12.051006 6.8288617 -10.236476 -3.7603095 0.10792267 6.2621503 2.991589 1.7848077 -3.7233095 -1.705773 4.383514 8.9622 2.6845217 3.7171671 -1.5205125 2.7207513 -7.578502 -1.5959074 1.2594045 -2.858983 -8.164594 0.14847094 5.278752 1.10198 4.6153884 4.786654 0.95318013 -0.87470686 1.6514373 1.7890213 7.4327106 -1.8246906 3.395455 6.246555 0.9984671 -2.8271692 1.932858 8.883036 1.3263495 -0.109065235 4.2474265 -4.227681 5.599592 4.7015996 3.2075102 0.6528843 -1.4386125 -6.6375356 -0.0096122995 3.71597 0.778768 -2.3128676 1.861387 -0.56221735 1.111783 -3.6098435 -3.0001907 5.03065 -5.900909 -4.2036457 -3.119849 0.9078887 0.80089706 4.200331 3.8633275 2.6178539 6.036889 -2.488031 1.8603327 1.383968 3.4390993 -1.1924418 -4.6866612 -8.439472 -3.009781 -1.866766 -5.1690874 -1.0114821 -0.9019628 -3.4748545 -0.8072183 -0.51011163 -5.2692 -6.283956 3.6389446 4.722978 -3.3640947 2.4986372 2.818247 4.9203024 3.9135253 -5.5952296 -0.7834125 1.0994899 -5.1654477 -1.3667176 -3.360945 -4.26195 -6.9048085 -1.0678936 2.2884874 -0.011989281 2.82127 0.84881943 -1.6222987 -2.624699 -0.3727473 5.1520715 3.6988213 -2.454205 1.0412686 3.004239 0.756039 -2.2449317 -12.374393 -0.35153347 -2.0891206 4.3832846 1.4955499 -6.3910813 -8.343055 -1.2416818 6.406987 3.531259 1.9468075 -2.4857645 12.463229 2.0220103 -2.657811 -12.526352 5.0088377 -3.1053305 0.15590976 7.5708065	3-epi-heliangin is a sesquiterpene lactone that is a 3alpha-hydroxy epimer of heliangin. Isolated from Eupatorium kiirunense, it exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is an enoate ester, an epoxide and a sesquiterpene lactone. It derives from a tiglic acid.
17531	2.9019055 8.601081 -0.7028894 -2.3550391 2.790093 -2.966274 -6.6701736 3.1532695 -2.55964 4.7829123 9.5653 -7.7024612 3.224649 8.637584 2.0258129 -3.9040527 3.3696723 1.2725673 -9.7767315 6.836942 -4.25699 0.78599256 -3.6465037 -5.314607 -4.4452734 -0.63818663 -1.521677 5.7447457 -4.2473655 -6.151683 -1.2442573 0.8334391 -0.880483 5.8933945 3.9498289 2.4567478 1.307518 4.880348 1.3839451 -1.2564571 -1.3743124 2.4776747 -0.0674568 -1.0162492 -5.23006 -1.046131 6.886277 -4.113492 -0.99247956 -0.9746788 8.051393 -1.2642655 1.8159441 4.252393 0.78806305 -3.75206 -0.92915833 -5.066153 -5.7161036 -1.6647179 -1.1142204 -3.8294911 1.0312647 8.284806 -0.6381174 0.633747 -2.565321 -0.7787168 -0.51506037 3.9708576 -1.7638352 -0.6115813 -4.133755 1.8745232 -1.3933247 2.2648122 -4.4169 4.627967 3.938786 4.761105 0.05969841 -1.2636957 2.2270768 3.2777972 -4.47754 0.5320681 3.5864105 1.3082594 8.437751 -5.138548 -3.259643 -1.5559732 2.2276638 0.8591758 -1.5030124 1.5699679 2.9234698 -2.2705584 1.3491871 2.2732644 -1.368563 0.7940211 -3.46054 0.8085505 -1.3333017 0.7395535 4.520782 -4.152104 -1.8043153 8.507007 -3.3250043 -3.0012434 -6.6687026 -2.8273044 3.7215166 -0.9327997 0.24462084 2.0528946 3.3117914 3.6785288 4.0215974 -1.4934275 -7.8758774 -1.0252732 7.867398 -6.872442 9.818439 4.461485 2.682098 5.8420434 6.907242 -0.5780326 -7.7494674 5.9058256 8.030638 0.9081679 1.7865273 -0.33549964 3.484362 6.112325 -1.0949693 1.1700538 -0.97146475 3.0234628 8.719024 -3.5956774 -2.101186 6.7005296 -5.8139424 2.969637 6.363699 -0.96144617 -9.661645 0.9775199 -2.7770329 -0.10772966 1.1184436 5.314568 5.291976 -6.681509 -4.504369 -1.3937037 -10.331219 -1.0656005 4.2102013 -5.2034197 10.924725 5.5187087 -4.7005734 -0.024534471 2.1142995 -0.49789214 6.055557 0.8095656 1.8134099 -2.8157508 7.9065943 1.2649593 -2.371137 0.5727088 4.2201915 1.2353084 -1.1121563 -1.4209621 5.065731 0.53322595 -3.6238463 1.8332765 -1.2383285 -0.99621874 7.3791013 0.95023614 -1.4976695 -4.412695 -1.4152975 -0.20588171 -0.42282128 -1.5283463 -0.3791216 -0.05975738 0.77838695 -6.33066 1.0272204 3.056831 1.3165411 2.7494555 1.1289809 -2.4815688 6.2644963 4.147679 -1.8723867 4.2154655 4.778679 5.104462 2.5870981 6.014711 -2.2741723 4.8026447 0.5557992 -1.3110871 -0.42092085 -8.612253 -4.3427844 -1.7884207 -10.201678 -0.32791233 3.6906667 -4.798517 1.7996525 -3.8055093 3.4861948 6.8836727 0.35484463 -4.181251 -1.537597 3.0996163 1.9778123 -0.19594847 1.7535985 0.049867734 2.4965296 -5.2622566 0.10127595 -2.0333111 -0.4397366 -1.9875587 5.4751463 -1.3684021 -3.0589662 1.9804692 2.500965 2.8427932 6.5271726 -4.267195 -2.6950574 0.687922 2.2681446 -5.793524 -1.2264403 -5.3760734 1.3792481 -1.3246233 -8.823663 1.0357455 -0.09397271 -0.70672333 -0.97902536 0.8589492 3.0582347 3.524032 2.7074215 -1.5603431 5.5844355 3.7661493 10.646923 -2.4773521 3.4209237 -1.6783893 1.5278237 -3.2666593 -1.3103169 -7.4385543 -6.502174 4.763868 3.748853 -0.02833721 5.595678 -3.4661026 1.1471306 -1.3500857 3.5033019 2.1906223 5.1286597 -3.4015107 4.789957 -3.3655167 -1.3174622 4.6245084 -0.28232563 2.3652568	Azinphos-ethyl is an organothiophosphate insecticide and an organic thiophosphate. It has a role as an acaricide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a hydride of a 1,2,3-benzotriazine.
2723854	-3.4428487 4.3367925 -4.644834 -1.1001259 0.44665766 -11.68124 -7.1407614 4.397124 -1.0095044 3.3837833 10.029842 -9.70109 -0.09237236 11.579359 7.9823723 -5.5225363 0.82702196 2.7876494 -14.157024 5.0912848 -9.065203 -4.376914 1.4420803 -5.6319184 0.84959805 -2.555171 -0.89647526 7.311109 -7.3272843 -4.4114957 -5.47467 -2.313031 3.4002745 7.8239655 -0.1305825 7.5027986 -0.65965146 3.9971 -0.22337684 -1.247896 -0.09837164 -0.74525183 2.0712795 -3.4279687 -1.9916394 -0.7082205 12.253397 -5.988593 -3.6683135 4.9619656 7.611406 1.3479955 6.9144993 7.7833915 -3.8237953 3.2684855 -8.089996 -4.909646 -6.8598022 -2.4142644 0.63100374 1.429213 -3.636426 -2.2761343 -6.082347 1.5219307 1.33101 5.697769 -1.7943736 4.037531 4.877948 -2.19438 -1.3464371 -1.9824587 -4.2823625 -6.1416726 -7.8512764 10.722224 14.528757 13.243426 5.3166094 -7.470363 -0.37513816 2.4582026 -2.9608922 -0.68248755 -3.2576535 1.9004825 8.301712 -2.3743436 -1.1981102 -6.815455 -5.384469 0.67845994 -0.20792924 5.5164623 7.554536 -3.3192916 -7.4523377 2.925767 -6.8724346 -5.488742 -11.205109 -0.31581157 6.5376434 -1.2888354 -1.0318389 -5.834879 2.5290606 2.0081723 -11.928329 -2.551423 -1.4641864 -5.563686 9.197054 0.024844527 4.8050184 -2.0880022 -0.6363701 13.144587 7.91933 -3.7350757 -11.258702 -7.714459 10.418682 -4.841607 10.004333 2.183208 0.949424 4.5861697 5.803048 -2.423205 -7.27523 0.7453491 9.477783 3.493011 4.148549 -8.595812 2.7366776 9.400984 -6.6233535 -2.7875378 -0.36110032 3.7941647 13.890275 -1.4545105 -5.8543363 4.612652 -4.327244 -0.6165326 12.168587 -6.995223 -14.106753 -2.820094 -2.4188805 -1.0548298 7.5196333 -1.8271943 -2.259188 -5.757128 1.7608922 1.5996251 -8.122345 0.5722157 7.3043184 -7.6149635 10.846585 3.0146737 -5.102843 -5.2133584 2.031578 -1.513435 8.514702 -4.194073 3.9867876 -0.6362809 7.498674 3.1799169 -1.5441356 3.5916727 6.1772637 2.9064364 -6.8259826 -3.7938554 3.7337313 -1.2344273 -8.324874 8.182749 1.3449104 -1.4552491 11.238105 4.0322027 2.511366 0.5492001 -9.168079 -4.1853886 8.005608 -2.6854994 -3.28263 -3.718301 0.0337597 -17.435219 6.8751116 7.5593276 1.4001548 5.5657425 0.27758273 -3.0026472 10.036682 6.8454485 -5.1239624 12.4452505 1.5322497 4.9974017 9.318334 -0.10365823 0.18178025 2.5197628 -5.2800694 -2.9897823 0.43186665 -13.965258 -8.239334 -1.6010904 -7.0085297 -5.514636 10.723791 -4.3892674 6.671032 -6.1039357 3.589992 13.657827 3.30083 -0.4026513 -2.0998151 0.030342668 0.5389303 0.72194016 1.0134474 -2.3514602 3.296925 -10.70252 -7.9607296 0.9085782 -1.7366565 -2.8672276 10.06944 -0.64364463 -3.9877098 1.5350976 2.98787 8.395068 6.2710657 0.19512622 -8.368775 -1.7473513 3.3961892 -5.674756 3.3107948 -7.7414174 2.8898258 -7.1262207 -3.7041636 7.633085 -8.873168 -1.979444 -1.3500378 4.2918596 0.86726743 7.6798778 5.1783795 -1.728908 1.7821139 17.188438 14.798415 -4.4747753 8.2140665 4.8078103 2.9039843 -5.1066136 -10.675404 -10.408333 -7.3514895 9.831237 11.997958 -9.054811 5.9923983 -1.1781071 10.453805 0.2256589 7.793649 -0.97136295 11.66976 -4.7529984 1.7526714 -4.7578025 1.2406129 2.5447693 7.846464 3.8700593	Indigo carmine is an organic sodium salt resulting from the formal condensation of indigo carmine (acid form) with two equivalents of sodium hydroxide. It is an indicator at pH 11.5-14, changing from blue to yellow. It has a role as a food colouring, a histological dye and a two-colour indicator. It contains an indigo carmine(2-).
49791950	3.387307 15.294839 4.4761577 -1.3612869 5.2192864 -23.030247 -3.5007823 8.874121 13.154495 7.1019278 6.6444225 -11.6974535 -8.081943 13.028551 6.744552 -4.348433 3.6853871 -4.1716027 -27.083649 10.95915 -12.357265 -13.046405 -16.922682 -5.2944813 -12.879636 2.3568301 -2.5372837 9.103222 -0.10572314 -10.001848 2.260807 1.2810111 3.3702393 7.469246 19.062962 0.17861356 0.19795087 11.114583 3.130932 -4.116533 -12.672497 3.364894 -3.4120207 -3.4827273 -8.208332 1.0326188 3.8535004 2.6166341 -0.11494669 10.68892 13.591379 -4.7695518 9.916964 4.6587124 14.393859 -3.711545 -2.7318885 0.12827663 -8.68184 -6.741619 3.2924187 -7.178359 3.9327297 5.4510927 -5.3768277 -0.36402327 3.6549888 2.625674 1.8896787 -2.4429898 0.9562237 3.825157 -12.671153 4.224694 -0.63030785 -0.4443704 -16.037914 11.424312 1.7393914 3.9601154 -4.472256 -8.205414 -1.3385047 3.8573275 0.27859944 0.365738 13.686162 4.4548626 8.872688 -8.011375 -2.398454 -3.2206924 2.5304456 -1.6520597 -5.4708314 -2.20112 10.99592 0.39771807 2.3451548 -2.2531865 7.5153456 2.7114031 -13.375412 0.3851098 5.4736547 -0.27104133 4.333662 -0.6734103 4.596851 10.348965 -10.853897 1.2940558 -0.802246 -3.8679485 18.11479 -4.2048407 -2.6135862 0.8968499 15.298098 8.206373 15.088539 -0.88913935 -21.89219 -0.37534672 9.597423 -18.411337 22.4504 10.284188 -6.3472066 12.505137 2.9220884 3.9890103 -13.832949 15.439803 24.650072 4.37074 9.434679 -2.7950532 17.191883 15.103906 -1.3192072 -2.9548364 4.2247186 8.408434 22.587542 -9.29855 -5.3058276 21.559275 -17.81723 2.1428375 14.182832 2.8419957 -19.023226 -0.4509137 -2.2325888 5.7639065 17.778502 14.04717 17.108078 -6.7395926 -10.22224 1.0197494 -16.140976 -4.205679 5.9331174 -9.791024 29.113976 6.9628086 -9.6009 -1.5980747 7.6923947 6.5074944 11.9609995 -7.9121447 0.07917219 -2.112856 12.346575 4.871258 6.174 1.8951463 -7.0900717 1.8633999 -5.1831746 -5.321837 7.303256 -3.8798494 1.9609101 -6.13887 0.6262371 -5.142862 12.591005 5.4019713 0.8928977 2.0116603 -5.465699 4.8588667 -1.1111927 -4.9316816 -2.6565442 -0.6680565 -1.2532887 -5.7485814 8.400585 14.566081 6.887306 3.713533 -0.65104276 -4.577896 7.543945 11.614008 2.4516244 1.2821723 -4.963364 5.632622 -5.259604 9.846793 1.9472004 6.267335 6.8275967 -4.9272976 -2.982868 -14.156752 -4.170797 5.7086034 -6.5738907 -11.992235 -5.3650317 -4.4246736 5.4348426 -2.980754 -1.4269465 7.643274 1.6524354 -0.032240093 -1.7130338 0.7452344 13.885677 -2.4562535 -6.662387 -5.549313 0.56931305 -6.229133 -4.4467645 -3.0839944 10.473966 0.894402 1.53883 -6.0078735 -0.85773623 -4.1044974 5.876701 5.8572025 2.1767921 1.6383802 4.4552383 11.4682665 -1.9773285 -18.087593 -6.798188 -1.2093561 -6.2110553 -4.3818593 2.2258847 1.6397606 3.329449 -5.207372 3.396701 3.9067883 4.0667343 -0.37858203 0.92404985 5.9536333 6.7515125 -3.6234403 19.791538 8.9098215 3.3314195 -10.382866 2.2316415 6.475225 5.8018913 -7.9009323 -3.1068354 -0.9062482 8.198677 -11.824713 -2.7972856 -8.94275 6.5006657 -3.1568954 6.500033 -1.8599427 13.537518 -5.5271606 4.56705 -11.320585 -5.069774 2.102211 3.2217615 5.198031	D-ribofuranosyl-ADP(2-) is a nucleotide-sugar oxoanion that is the dianion of D-ribofuranosyl-ADP arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-ribofuranosyl-ADP.
53355699	-2.2395177 4.7217984 -4.6309075 -1.1660907 -4.219336 -6.8923435 -4.402583 0.62252796 -0.59867644 3.2981095 3.1839032 -8.340734 -1.3617208 5.6850767 -0.6303084 -0.32775086 4.3731203 1.0569397 -8.330496 2.7648082 -3.7120035 -3.3119674 -5.0201187 -4.2510977 -1.9873799 -0.56791025 1.190832 8.734744 -3.774216 -6.007204 -0.19402745 -4.519051 0.21664226 4.876495 3.7912924 2.4412553 -0.7537401 0.73607504 -4.414131 0.93365395 -0.7458482 3.7863176 3.0741742 -2.7939596 -5.014042 -3.1482294 3.5744047 1.0057642 1.0579436 1.8101537 5.1933 -2.4509108 2.9617262 2.679456 -2.461107 0.11240682 -1.5273674 -1.1680158 -3.5777473 -2.6644692 1.3811282 -0.6197339 -0.811508 7.817317 -4.447145 -0.47539932 3.736438 4.0032682 -1.1906972 1.049175 -1.3421148 3.4399242 -4.8458667 -1.650708 1.4946474 -3.8375647 -5.053901 7.1825776 7.0535374 8.172562 1.2091593 -3.081964 0.3989804 7.4011316 -0.15020344 -2.7181015 3.9172163 -1.7871646 9.635497 -5.411766 -1.540136 -2.7118144 -0.56137574 2.1920805 -3.8188093 6.8857756 -0.061359346 1.3929821 -5.2693686 -0.52077025 -1.960116 -4.385789 -7.059402 0.85683876 6.0733337 0.91182923 -0.34362197 -4.5610414 -2.9361122 7.5714316 -2.2074635 -3.9538383 -4.9139833 -3.0001302 8.023233 -3.5221713 3.0024087 3.0660641 3.0460877 6.7129173 -0.35551673 -0.057324316 -5.73343 0.6538459 6.9408355 -8.716076 9.400201 5.894858 1.0510505 5.4763384 7.017562 -2.6687748 -10.098269 5.0336146 9.965075 1.5758766 2.1732447 0.7455299 5.993936 7.6295013 -2.7157135 -2.1643603 -0.6963119 4.1702886 9.381595 -5.3980007 -4.914217 5.6810517 -4.4042172 -0.79367834 3.9102724 -2.4814844 -13.187102 1.6522205 1.0631866 -2.7258785 5.4734716 2.2814307 4.0571327 -6.5069766 -4.9549203 0.52670616 -9.935707 -3.6075654 -0.30703872 -4.8467007 13.058514 5.674424 -7.262848 -5.763631 -1.9372888 3.5643392 7.6939297 -0.9465523 -0.2502498 -4.6894135 3.6790512 8.259967 -5.7955565 1.2864026 1.7806693 0.5311514 -5.7573376 -2.4760895 4.520424 -2.7012565 -4.1126914 6.4837737 0.4202147 1.0326396 8.083148 2.0946953 2.310708 -3.3504891 -1.713112 1.3858471 4.2134175 1.2858812 1.0368115 2.5447078 2.5943866 -6.6722627 1.4889461 5.663575 2.4696488 3.1320374 4.0386724 -4.822895 3.900821 3.035773 3.9631302 1.8314626 0.6972299 0.2691962 3.982348 2.2953446 0.39430565 0.47871014 -3.06294 -0.9580896 4.235649 -8.958776 -4.7946563 -2.4283636 -9.63815 -2.468003 2.0788438 -2.6539645 -2.2482264 0.6360329 2.8225763 5.907806 1.185523 -1.0497458 -0.15851077 -0.49898195 0.5124025 0.26965564 -1.1501292 -3.719201 -0.7692821 -4.9043775 -4.588425 0.81449014 -0.9492312 -3.1405025 1.8078156 1.7402556 -4.1049285 -0.26772982 8.048747 5.6624465 -0.30682188 0.7767012 -4.3471546 2.1606183 3.571279 -4.0882177 -0.46909326 -2.3395162 -2.3219225 -4.6529226 -7.431234 1.3741322 -5.9821258 0.39273462 0.33053797 1.5644058 3.3409376 1.9043787 2.8570826 -5.9186144 -2.638872 8.609505 8.34521 -3.3828075 2.0527182 3.7010965 -3.4857283 -4.6677 -11.81706 -3.082129 -5.8935933 4.56857 4.7375207 -4.3677993 -2.1410294 1.5456188 7.541047 1.2821292 2.9598727 -2.298291 11.816381 -3.5515044 -0.3261494 -8.067435 2.4709826 -1.1539503 1.1914879 5.2119927	Protubonine A is an organic heterotetracyclic compound that is 6,10b,11,11a-tetrahydro-H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-,4(3H,5aH)-dione substituted by an acetyl group at position 6, a hydroxy group at position 10b and a 2-methylpropyl group at position 3. It has been isolated from in Aspergillus species. It has a role as an Aspergillus metabolite. It is a dipeptide, an organic heterotetracyclic compound, a member of acetamides and a tertiary alcohol.
11966138	4.53756 18.997433 4.072948 -6.524143 2.6891904 -26.130276 -0.8873367 16.185497 6.7955575 17.349655 14.292878 -13.630978 0.39896286 9.292867 7.283747 -8.496132 12.092239 -2.8189502 -36.586334 13.86824 -19.80722 -19.635447 -19.704882 -19.694231 -18.374758 5.364096 5.6867466 22.813353 -8.23188 -15.635273 -2.1035597 1.1018395 5.76879 17.552223 20.65244 9.490786 5.7426844 20.080915 1.446993 4.5955048 -11.928923 1.9809816 -4.42444 -9.683556 -21.247334 0.605451 9.141945 -0.0041991957 -2.9557188 11.900934 21.470863 -1.3410404 14.558791 12.978971 20.350582 -2.394264 1.8509828 -0.8544194 -8.405769 -16.241856 7.163421 -14.592135 13.11807 19.471178 -8.09829 0.14571667 7.408154 1.3328376 7.389442 4.630465 2.455915 10.133326 -24.79721 10.568316 -1.0868449 2.843519 -19.880583 10.263848 6.861838 4.9248695 -9.927756 -9.486002 -1.1020734 10.483459 3.7189128 -3.913384 12.496647 7.485226 16.877066 -9.6498375 -5.786232 -2.3098676 9.414079 5.2969766 -6.4615746 -0.49306715 16.042576 -3.2725015 6.31814 2.1202083 11.591827 8.829236 -12.962151 -2.8108084 -1.7302033 -2.1248267 -0.12892562 1.982311 8.766953 23.588406 -18.524542 -4.037325 -15.231867 -5.243765 12.188651 -4.1174755 -3.5648065 3.9845674 13.809728 15.999164 16.821924 -0.24009532 -23.120905 -0.83140326 9.69134 -23.874279 30.46533 17.272532 -6.0026855 23.86246 14.245594 0.99173635 -21.743202 21.453762 29.745651 0.8134168 7.2113004 2.5062897 33.829327 18.566362 -5.041071 -5.504437 4.79116 20.30375 30.214172 -29.737919 -9.081669 27.27867 -27.598894 5.479487 15.24982 -2.5253665 -27.94014 7.5581408 -6.752773 6.7320323 21.767902 23.936052 28.589624 -13.271646 -18.35256 2.3889353 -23.506802 -12.388049 6.0784984 -12.318385 34.334923 15.530228 -18.461727 -1.9876585 8.525652 15.186966 13.851169 -4.135013 1.0530081 -8.196949 29.330349 13.965897 -4.253396 -4.0906157 3.4982164 -4.700497 -10.15715 -1.440366 17.490847 2.9635293 -4.6513925 -3.6700907 2.2805731 -1.9192581 18.738367 14.416214 6.205032 -6.078231 -3.0271714 10.734694 6.7096524 -3.9041326 -1.8215938 -0.78051096 -9.438496 -10.9552145 14.040044 18.605625 1.0960224 2.5061786 3.8361628 -5.434441 12.872962 13.92126 4.93394 6.7877464 0.2366634 1.520041 4.1658382 13.308729 -7.0020404 8.527475 15.803024 -0.6235182 -2.9232109 -7.115497 -10.120766 10.661729 -19.915197 -10.381065 -7.5816913 5.311137 2.4701226 -1.5298308 1.6292114 14.09606 -7.966143 -6.141392 -0.98016167 3.013249 18.544436 -4.815715 -6.720354 -8.097213 6.1298103 1.6491632 -2.8112564 -5.499565 11.782045 -2.2731445 1.2282449 -9.340543 -6.9534287 -1.4086164 16.402052 10.029441 5.9519954 2.8178523 -3.6678956 7.311708 5.8380246 -22.674139 -5.962331 -2.364383 -4.3586655 -11.232854 -6.061639 -2.9365206 5.3860474 -2.7290561 11.050057 3.2965393 10.444857 -7.1113205 -1.8863132 6.0820837 14.542997 0.814333 24.363953 6.065065 -6.2858458 -12.424057 -1.5340428 1.2442542 -3.5753071 -3.5839133 -10.45883 -1.1327701 13.611035 -13.157946 -0.955374 -7.090604 12.819095 -2.9061732 18.605927 -5.240566 18.105171 -6.9686317 1.074414 -21.10581 -1.7578683 11.30615 10.4714775 8.514645	3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA is the S-3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl derivative of CoA. It derives from a coenzyme A. It is a conjugate acid of a 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA(5-).
11954190	0.43249628 4.6443443 -1.0511866 -4.2345886 -1.6039438 -8.226931 -0.2838658 4.078789 -1.0962704 2.2672665 1.7354106 -7.0640583 -1.5574031 -0.024358198 -1.0384023 -1.1029695 2.407318 -0.33694598 -7.7333307 5.7194276 -6.206442 -6.5224676 -4.798444 -8.323938 -3.424865 2.871989 3.6749275 4.9558463 -4.0208945 -4.4210753 -0.5903172 -2.006191 1.5596907 7.120626 4.4897294 4.718242 -1.0403891 5.387607 -1.3395026 6.4426355 -5.1049232 0.024360452 1.2791984 0.045641087 -6.0748796 1.4375242 0.33834875 1.6861873 -2.4129488 6.13169 4.0621176 1.319987 1.2342532 3.3818493 3.9344194 0.5307992 1.4146943 2.9628816 -0.22944939 -2.050147 0.68406594 -5.1100507 3.960381 6.9492345 -4.0119715 1.5220143 3.1527934 1.4231054 0.65688765 -0.0037977174 2.5365398 3.729473 -4.949058 1.106308 -1.7709469 -2.862876 -3.8380713 3.979157 2.3291688 4.551979 -6.854716 -4.983082 -1.0641555 5.1542087 3.4635742 -5.802827 0.34672907 3.8421516 7.2845526 -0.99045074 -0.06251343 -0.1602338 -0.39793998 3.8995988 -1.3243368 2.5280457 -0.69831854 -2.0021563 -3.0874298 1.3575885 2.9795754 0.59372675 -6.2813516 -3.8087292 0.76061904 0.13384989 -4.600796 1.3215896 -1.8279493 5.458457 -3.7027376 -2.1893008 -3.1302223 0.10581992 3.7937005 -5.6667094 0.07768588 5.7688346 3.4328618 6.6147623 2.2895756 2.0847597 -5.754468 -1.645763 1.9110215 -5.4582286 8.441518 8.184787 -4.3695097 2.2778163 5.832651 1.4181731 -7.538384 5.590369 8.96615 -0.054827332 -0.47893995 0.7480864 12.454787 1.3340964 -2.7608557 -0.55495536 1.8502932 5.44155 8.960047 -8.811696 -4.471217 6.8272066 -3.849341 3.0081856 2.4572186 -0.41527498 -4.3740897 2.0139647 0.7574423 1.8261534 9.802702 5.0231256 7.4386253 -1.44793 -10.07008 0.080529325 -4.832325 -3.917535 0.1302975 -5.279973 12.353642 4.4426885 -5.122942 -0.172638 -0.16071309 5.0119147 3.8040624 0.0387332 -1.2656492 -1.8019047 10.119666 8.898344 -8.563026 -7.09373 3.6699295 -2.7199433 -7.8531923 3.0156872 5.343559 2.791928 -0.64436 -0.89088786 2.867819 3.6436021 7.395974 5.813821 1.7736714 -2.6388175 -1.9850435 2.9445925 2.3333597 2.3003047 1.5358115 -0.794706 -3.2054284 -0.6250496 2.136262 4.6054306 0.0327312 -1.6092187 2.907572 1.1395652 3.0142245 4.488185 2.6841056 0.19179578 0.039332286 -1.5001644 3.4860837 1.9867358 -5.7674594 -3.2286243 3.750136 -1.5169532 -0.0112787485 1.7527938 -4.5744247 3.6217046 -8.78928 -1.5963297 -4.421251 3.964269 -3.0546012 3.7486265 0.40947813 1.7968904 -3.8562667 -0.85754305 1.2566755 0.83052266 4.655657 0.8485654 -3.7533712 -1.289095 0.06330001 -1.5147264 -2.1892273 0.2672301 2.9050605 -3.0516725 0.07117219 -1.3028406 -5.089371 0.47120935 7.9416394 3.108104 -0.9852452 3.9036465 -2.3169668 -0.145507 5.426305 -5.969194 -0.09819153 -0.026439637 -0.5446822 -4.6696434 -1.2601157 -1.1361139 -0.5085352 0.4700003 5.0922036 0.08728397 5.852153 -2.819573 -0.8059732 0.3140385 1.2012626 3.5394654 8.334515 2.0534713 -3.1367402 -3.4489179 -2.357891 -1.026777 -5.2005444 -0.6588267 1.0424678 -0.2667166 5.5983796 -2.7174304 -0.87975425 0.03864263 4.7492146 0.7139099 7.225052 -4.27301 7.8337126 -3.6373973 -1.8511493 -8.417525 0.7861622 -2.0999334 6.042486 3.3456016	3-epi-3-hydroxy-2'-deoxymugineic acid is a member of mugineic acids. It derives from a mugineic acid. It is a conjugate acid of a 3-epi-3-hydroxy-2'-deoxymugineate.
91851492	-0.5412664 5.4010124 2.1760375 -0.27351108 -0.42809087 -14.263747 0.54043615 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451551 4.833053 -5.865085 -17.758335 8.219983 -4.079647 -10.964177 -8.237728 -3.465413 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396226 -0.99299157 3.036323 6.6943026 13.325782 -0.776576 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952366 2.3502762 -0.67497087 1.514681 -1.569937 0.10014412 0.3966621 4.5018044 -1.9016186 15.414293 5.0712247 -2.960472 7.086114 0.22778574 10.022839 1.1750827 -3.0089846 7.7778287 -2.6367712 -1.1115576 3.4116178 -6.3571534 0.16432613 4.996045 -3.8729384 -1.7793303 2.9170115 3.8652372 -1.1532451 -6.938502 0.27618185 3.2820728 -5.7455096 3.303668 1.6769507 -5.155011 -11.56183 9.177495 0.1484696 0.9867764 -5.850927 -5.845757 -3.231464 1.7705348 2.8349092 -1.703927 6.72294 1.0605915 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.7975677 1.1505303 -1.8160192 -3.2019174 5.7278867 1.8389702 -0.18520994 -3.3552313 6.666837 -1.0396099 -9.955624 -0.81235784 9.087671 3.4371717 -0.9154456 1.8997761 1.2058558 2.5961123 -5.328588 4.320577 4.440252 -1.588664 12.001198 -7.6564336 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976236 4.213074 -14.001407 10.092952 6.27787 -10.238258 5.289136 -1.43984 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946517 10.015042 -5.330738 0.603624 3.3390121 2.511063 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.2646976 2.156281 -0.113364704 4.6722903 13.991564 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.616837 -0.45595407 3.0260868 -1.6807263 20.49783 5.0868125 -7.162913 -1.3658766 5.88959 8.266325 5.833495 -2.1897256 -2.2215676 1.354154 8.050971 7.9763465 -2.394207 0.445884 -8.412935 1.2269812 -8.281725 -0.041509658 0.9733369 -2.6934462 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.958041 4.8742566 0.2977135 6.3661575 1.5044874 1.233397 1.5821555 1.157604 1.4895545 0.009336958 4.2301254 9.445969 4.5205545 -0.32026297 -1.6298763 0.15865268 0.031869065 6.067811 2.2066548 -1.6321404 -6.2709093 -2.5663922 -4.0241346 6.2205186 -0.2891422 0.018240191 2.7114751 -5.6156073 -1.0715356 -2.6662428 -0.511101 7.28597 -2.2033134 -7.75846 -6.5513763 1.8627273 3.6862774 1.2904811 1.3951467 1.3100618 2.691945 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.4018717 -3.6738207 -2.2958236 -1.8177825 0.24722157 6.9155107 2.0941484 1.0049824 -4.1320863 -1.8529091 -2.3237858 2.428402 2.312421 -5.580207 4.798779 5.1460443 6.4511976 0.41060442 -11.204771 -4.998458 3.531617 -6.362908 -4.0652924 2.0251517 0.02151284 0.74466044 -3.2730854 5.1521344 2.7190123 6.5477266 0.13080625 0.9979303 0.5940475 -0.19151598 0.29277378 11.654605 10.529102 0.020474074 -5.2062483 3.9324453 4.801191 1.024403 -3.184536 1.3031197 0.3425609 6.616689 -7.39277 -5.40241 -4.20241 8.56161 2.9970422 1.861571 -4.7428527 13.6336775 -0.8220173 2.6260965 -11.273514 -0.8736185 -3.797534 5.5342727 2.739456	Alpha-L-Arap-(1->3)-beta-D-Galp is a glycosylgalactose that is beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-arabinopyranosyl derivative. It derives from a beta-D-galactose and an alpha-L-arabinopyranose.
65985	-2.1185558 6.72142 2.207639 -16.23841 -4.722411 -10.5434885 0.7063668 7.18356 -6.4400663 3.7328467 7.4184136 -9.262045 -3.0325968 1.3017762 3.2072906 -5.6451144 2.2087376 -2.4660776 -19.780203 11.591335 -9.383196 -14.604316 -7.058965 -10.435354 -0.24304846 3.0305078 5.1540837 5.948575 1.1426946 -11.305359 5.897029 -6.354767 -5.355579 7.07769 7.8372564 9.632182 -1.7842002 13.125573 -0.44215032 5.5647097 -6.109171 -4.229847 -4.639145 -7.0747523 0.5025298 5.0830345 3.9684544 0.13362353 -4.230275 14.466211 11.355389 3.2892525 6.500193 7.358432 4.6430573 0.9685082 7.073944 3.4957182 -3.6206477 -5.116094 -0.5797312 -7.7921286 8.086073 7.734229 -6.5311866 7.390561 7.9724817 -2.8584065 -3.103806 5.1581964 2.0467167 2.2056782 -12.606652 -0.6617924 -10.750657 -2.4807987 -3.5787358 3.7315786 10.736264 9.305845 -12.142482 -2.2433314 -2.2817724 3.4144146 11.547913 -4.356108 8.079452 8.228215 13.76129 2.7508075 -3.0952291 0.87918407 -5.1425514 3.4237065 0.6988426 7.9000416 2.1332588 2.691124 -1.500969 3.158362 10.219102 -5.600528 -9.112078 -7.4247546 -3.940794 -3.518158 -4.7555614 6.485459 -0.848621 2.4047241 -7.562324 -3.7227168 -10.096629 -0.61646396 5.1176643 -3.3324428 -0.58419406 11.939016 -0.48299003 9.693015 7.777895 -0.49788278 -8.122083 0.2481172 4.574667 -10.075827 11.215547 11.604368 -6.1268806 3.6176836 15.64309 0.9528912 -18.933441 14.181515 15.066747 2.1915157 -2.907587 -6.006553 19.736357 2.6993928 -10.546872 -2.5986018 -4.4078407 4.449441 15.945214 -19.153263 0.038938478 9.9458475 -9.07013 2.396303 4.462924 -2.059868 -15.910312 6.4890776 -1.8657658 -4.1620936 14.656578 5.3462844 6.237088 -6.027511 -8.939197 -0.7756978 -8.261063 -6.4441185 8.462006 -7.2862616 19.203495 8.306571 -4.361687 5.6026015 3.1758041 7.5887666 9.833164 -2.736865 -2.6831806 -1.6644875 17.685139 10.302401 -14.009143 -8.74056 4.202186 -3.352047 -8.14078 6.4096932 3.5683818 -1.3061285 -4.5128894 12.546061 1.324268 2.600891 7.136948 7.7459 -0.6713374 0.70392805 -2.962873 -3.97409 4.708082 2.404201 1.1781313 1.4504036 -0.71248287 -10.752909 4.6188445 5.49485 -0.67793894 -6.421097 -0.028207645 2.5320318 0.85178614 6.122776 2.3565698 8.333206 5.693618 4.933638 4.374565 2.183508 -8.603689 6.541643 5.2583323 -1.3375113 0.2184411 4.424126 -6.298346 10.197068 -13.758847 -0.9174411 4.4409604 4.286718 -0.20428737 1.8095026 4.8448186 7.8987045 -4.8565717 -5.5170135 4.8883333 0.24770677 1.2019835 0.34077534 -8.529089 -1.6260767 3.0855322 -0.6612754 -1.3873259 -6.649267 11.534955 0.6886768 -0.6560799 -0.07727866 -8.082536 5.0622225 6.232904 7.2699375 6.007628 5.657064 -5.608413 -8.059246 8.922087 -9.060884 7.4005375 -1.2609918 -0.65369797 -9.407256 7.725951 -1.6397518 2.2906957 4.7092605 8.359058 2.5670316 10.307062 -2.0071273 3.7887921 0.27219182 -0.69307137 5.191761 15.402646 1.2234116 -3.9350421 -1.8620265 2.879586 -0.7685423 -10.809127 0.09589115 -4.2322426 3.7306924 11.4136305 -3.0318933 5.117978 3.5276296 7.675885 0.8272501 9.435347 -5.751712 11.615412 -9.835684 -0.05277774 -16.848944 1.4299799 4.9745107 12.406448 6.9494605	Iobitridol is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a 3-hydroxy-2-(hydroxymethyl)propanimido at position 5. It has a role as a xenobiotic, an environmental contaminant and a radioopaque medium. It is an organoiodine compound, a hexol and a benzenedicarboxamide.
10177048	1.1030157 6.039914 0.6276022 -4.0155315 -3.7020469 -11.592659 -3.0351048 -0.19072574 1.7482872 4.480279 8.911544 -6.1838646 0.19484745 7.5519223 5.116801 1.6328028 7.5396934 -1.4834783 -14.064507 8.881925 -2.597583 -9.997905 -2.7383227 -5.6055274 -3.9948285 -0.29020232 3.6331062 10.548847 -1.4501606 -3.771797 1.2917167 -3.304648 1.9162908 6.2181797 7.7863913 2.9443674 0.10472187 6.0253553 0.3298684 0.6134362 -5.712104 5.7365246 3.057615 -4.009857 0.8887751 -1.062628 3.2624824 -1.2247183 -2.2751167 6.7576513 7.7995534 -2.2825904 2.0810657 2.2379322 2.4957047 3.4741461 -4.658554 5.1590824 -1.8312471 -1.2988145 1.505135 -2.5707045 -2.3941493 8.441021 -4.1534486 -1.6113864 2.7869353 1.4400461 1.1489732 -2.5771227 2.2926052 1.0999826 -6.4636297 1.8784801 -0.53432953 -3.7353911 -9.859042 10.552421 6.204556 8.11349 -3.6462522 -6.0349526 -1.7021246 3.1028028 2.937099 -4.5790854 -2.5756123 -2.6002007 8.645728 -2.5950894 0.1852787 -3.3995178 0.34738076 2.794446 -0.22483565 1.3666732 4.474626 -1.36261 -6.1233187 -2.7918549 4.2369947 -5.235342 -8.464225 -2.7394612 4.513616 3.6305468 -3.1784916 -6.1294403 0.9154534 3.4032345 -4.2636857 -0.32198396 -1.1161346 -1.6303247 10.308999 -4.614076 -0.14462318 4.439221 4.0992117 5.384251 3.622159 -0.005640585 -4.3527446 -3.0915096 7.2190895 -10.219177 6.475385 6.9907064 -7.0043406 4.317814 0.39084032 1.751393 -13.070385 4.0095897 12.311899 4.551272 1.0492171 -3.7618186 9.333806 9.184874 -2.8295214 0.49141374 -1.4574805 2.4742656 10.633353 -10.630016 -6.156017 5.742281 -3.9329016 1.9219786 3.813792 1.0531507 -10.7254925 2.6070197 0.90133303 4.5574455 8.415715 3.9221587 6.8873906 -6.488625 -9.493905 0.03844878 -2.4529424 -0.5533776 3.4712758 -3.193247 14.748502 7.636115 -8.443325 -3.6948411 2.5039744 6.7712793 6.0308185 -0.19378221 0.07788901 0.42254153 8.19777 5.9870853 -4.527335 1.5787544 0.646626 -2.405537 -11.165826 -0.38946462 2.9910495 -1.7662166 -5.4105606 -0.72777414 -0.27071595 0.01539446 6.4481897 3.1946783 4.5377674 -1.3128182 -0.37479326 4.280267 8.491227 -1.1620846 2.1582406 1.2765718 1.1533027 -1.6708468 4.021729 6.048868 2.2811139 -0.5307707 1.9050686 -1.7078555 5.7928553 5.109007 1.0528607 2.398076 -1.5453019 -3.1997435 4.333101 1.7172505 -1.568691 -1.2600824 2.1459322 -1.2802917 2.096213 -1.4061002 -6.573473 3.7376573 -6.320167 -2.2813804 -0.4777215 3.678918 1.5340565 0.44203252 4.93398 7.475121 0.6448579 -1.8299503 -2.8969874 0.5349007 0.55791646 -0.5304079 -6.1383133 -6.5483346 -1.177745 -1.3049294 -2.308734 0.9502443 2.0556648 -1.555172 -1.8125238 0.08289412 -3.570517 -0.23509017 3.27251 3.7197561 -1.0671091 2.6226933 -0.6577765 1.4196093 2.042658 -5.9193497 0.23754913 -1.4015666 -4.289491 -6.2309723 -3.9752574 0.14577697 -3.9632287 -0.36224398 3.8723524 1.2444841 3.85879 -0.30402556 1.9125545 -1.4187436 -0.39431226 6.893708 6.61313 1.4609041 0.5699206 1.7709692 1.9876478 -0.05259671 -7.601042 -2.8577669 -3.23466 4.0338116 3.7895727 -5.7267585 1.46702 -2.087817 5.829424 1.9414169 3.0301507 -4.6349854 10.586368 -0.7733663 -0.103351325 -9.265374 1.0148304 -3.543829 5.6124687 6.080793	4-O-feruloyl-D-quinic acid is the 4-O-feruloyl derivative of D-quinic acid. It is a quinic acid and an enoate ester. It derives from a (-)-quinic acid and a ferulic acid. It is a conjugate acid of a 4-O-feruloyl-D-quinate.
101956572	-3.5515745 12.802856 6.8239937 -3.6751497 0.86494046 -31.004353 1.9691905 0.9567444 17.154541 9.192252 0.3653298 -9.045919 -15.243265 12.207135 8.40502 -5.032233 10.68209 -12.629681 -41.09535 18.241957 -11.300043 -24.467875 -18.505093 -11.912022 -16.802101 5.0570335 3.5998585 13.471265 0.6668506 -10.710344 4.0575995 -3.9959435 3.5537562 15.874623 31.346209 1.0945072 -9.463137 22.055483 1.495663 1.4468498 -18.104992 2.1129277 -3.0649443 1.5331962 -6.72338 -1.2274152 -2.640157 11.23325 -1.6900034 36.337807 13.6605015 -4.863652 18.60802 2.9617548 25.778385 -0.6453581 -6.72063 16.446592 -5.3328395 -3.7232149 5.6969633 -14.448865 0.49835014 14.221262 -6.924177 -0.098133564 6.338923 4.890481 1.144104 -13.568612 1.3909619 6.773652 -17.533823 9.806835 -0.5362162 -10.045472 -28.886356 21.366972 -0.5458594 5.5529523 -18.34411 -11.154705 -7.5525193 7.059264 9.641624 -3.6564062 14.318349 4.4557185 16.996159 -7.992283 -2.448806 2.766819 1.5425172 4.725293 -2.9610064 -9.677951 13.36681 3.7211747 2.8833058 -3.3016543 17.992273 -0.36427057 -23.19269 -0.9357712 11.331117 9.516712 -0.9105898 1.2500268 4.1787314 10.767132 -13.378687 11.644028 2.9929404 -3.591167 22.660711 -15.888029 -8.392335 8.596087 18.63167 15.966611 18.672705 7.322332 -19.779764 -6.025995 11.404415 -37.501633 27.637335 14.328519 -21.01104 14.097811 2.6801555 1.6839821 -21.55452 27.711035 36.015083 6.5990043 9.595063 -4.9407473 28.594759 22.28358 -16.690496 0.36864465 6.00189 8.039805 38.285236 -16.501957 -14.387244 30.113466 -24.882645 4.621701 14.403836 6.955944 -17.151869 8.2726965 -1.283566 10.441275 29.757622 20.432997 36.84785 -7.7036824 -32.144314 3.4245145 -14.966978 -3.002545 11.898206 -2.6369605 45.60744 15.69291 -18.029251 2.6957262 14.429724 20.400066 11.207653 -5.0659103 -5.7346544 0.24093316 24.830744 20.501556 -8.336446 -6.62455 -16.953539 4.3459616 -16.292707 0.394328 5.1259017 -5.328935 2.3848343 -13.086703 7.129441 0.80204964 12.141651 13.051129 2.5987287 10.634742 1.4328899 12.450092 3.7573202 3.31245 6.4954615 4.9795833 -1.1767755 -2.4485838 11.075546 23.333725 8.058617 -5.1836557 -4.8971066 0.37010533 -1.5924202 13.172939 1.1486022 -4.2873764 -11.440128 -11.182663 -8.118957 12.274142 -4.4503183 -0.6380383 10.29304 -10.712328 -4.6434083 1.6461552 -1.8123183 16.955748 -13.469897 -14.105571 -17.632627 4.593367 5.862404 9.68545 -0.159177 3.9158099 4.8484187 -0.0706304 -3.2744403 2.237217 21.69622 -1.3462515 -24.251705 -10.697514 -4.883966 -3.305301 1.3811392 -6.0858674 14.509505 5.8402796 3.2903101 -12.935699 -4.983241 -0.9311981 6.9284024 5.3711967 -9.624128 9.855089 12.218698 12.2878275 2.7904449 -27.305065 -12.5033045 4.752706 -11.638427 -10.94558 2.8255224 -5.2083015 4.5255575 -6.6476994 12.383568 6.825835 18.050562 -3.801612 -1.6044704 -0.96992683 2.2780187 2.1110995 24.283607 25.162596 -3.2127342 -10.503852 14.306403 8.023631 -2.6736388 -5.939012 1.1026235 -0.08742603 18.076935 -13.748101 -10.131733 -8.17225 22.174206 7.906229 9.052176 -8.1967 30.178938 -1.7206962 8.924049 -24.353981 -2.2274048 -6.3542657 13.5145 8.087648	Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAcO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-alpha-D-GalNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-yl group. It derives from an oct-7-en-1-ol.
13883036	-13.823123 19.49206 -12.532008 -2.6758301 0.83570784 -37.296444 -8.9412 1.9726627 4.4089828 3.7328556 9.298665 -28.863602 -8.935063 22.933609 10.945021 1.457905 12.732347 -3.3229587 -50.651154 19.513172 -20.927975 -32.037373 -9.994724 -20.66694 -8.2114525 12.373871 -0.35631752 26.94338 -4.348815 -17.514244 0.8698556 -13.178795 18.555073 30.041876 19.838722 12.622193 -10.032686 9.345634 -3.918814 -1.5182351 -15.359603 8.396935 -3.818136 -16.773083 -8.242945 -13.692316 15.382559 2.5929813 3.2538366 33.942303 17.405996 -7.240963 22.182707 12.840026 14.969139 8.511437 -18.01928 2.21988 -15.203259 -7.7443233 0.29024696 -4.897982 -0.8614174 17.419224 -13.532503 -4.0032587 18.585022 24.257208 -6.264425 -1.4458414 5.1355505 15.721633 -19.122883 -4.8354244 -0.284164 -20.871387 -35.419403 34.4588 28.660461 27.701824 -0.44561818 -21.249517 -3.708265 13.593055 7.7216244 -7.8184404 8.121299 -4.6045156 35.373936 -12.727384 -6.720803 -16.352829 -3.9031944 8.816477 -8.072829 12.684019 9.357238 6.6986938 -16.399504 -6.4402933 10.940516 -23.149342 -38.004253 -5.1908126 34.95615 3.627276 -3.6013548 -11.542718 3.028369 19.976524 -20.498003 -10.382953 -11.372161 -7.6400275 35.853622 -19.923185 9.807161 1.11405 15.785517 28.692095 19.168636 -2.2668552 -30.718721 -9.911992 33.37334 -41.64125 42.640556 21.712257 -16.293333 20.643276 15.784822 -4.4301777 -37.200603 25.808226 50.430244 19.201616 6.316453 -11.253068 30.009485 32.386223 -11.076612 -11.9034395 -0.17653811 19.260958 45.768883 -24.33493 -15.670069 24.431557 -34.331043 0.71724993 24.822329 -3.886783 -53.540615 7.503124 -4.31265 1.4266896 45.373795 7.769509 14.876437 -31.50566 -23.528618 3.9172113 -26.548563 -11.312116 19.361225 -14.163713 60.001915 24.94702 -27.05447 -23.463823 -5.4560905 20.054792 29.379492 -12.066404 0.8331043 -14.65398 21.548483 23.84731 -14.104551 6.9469156 -2.860132 -2.046186 -32.45451 -15.602201 16.951332 -13.313592 -14.368774 6.6702976 12.853746 1.1422011 28.096064 9.764913 7.7019577 3.5002089 -16.772219 3.5974166 18.553698 -4.4577813 -2.7853947 -1.5931346 4.6448946 -30.371738 16.46238 29.7056 5.9683356 1.710622 -1.5796981 -8.784347 12.474971 11.318876 3.705547 14.868497 1.2391049 -11.696119 14.521777 13.694266 -2.9891667 6.4762774 -3.6468625 -10.203887 15.575084 -35.07748 -18.909592 2.0856576 -28.82938 -19.628996 4.364231 -13.235107 2.7823548 -4.219606 10.932775 26.785324 10.191951 -3.5759592 -8.148512 -0.050139453 10.780675 0.09323123 -10.05214 -11.17103 -0.28717613 -17.701376 -16.742224 4.9580708 4.6483355 -12.170286 11.324529 -4.1318336 -9.922686 -2.775162 22.417622 24.325436 -7.0240097 14.006958 -9.781821 12.5926285 18.548107 -26.664295 -3.415715 -12.381209 -10.023072 -21.547018 -19.231724 6.719108 -22.038467 -3.7488043 6.4915266 10.039053 15.959907 9.544967 8.984425 -13.710135 -0.17587231 29.165394 38.198277 -5.3727174 11.449828 11.642237 2.8890316 -3.2462895 -37.144596 -23.129654 -12.171263 23.934124 28.337702 -24.265717 -5.3506055 -0.9014535 36.43812 2.4889858 6.9243736 -12.408271 38.797394 -11.2803545 8.599534 -28.294664 13.034351 -7.769272 8.295836 17.126114	Epivancomycin is a glyopeptide that is vancomycin in which the terminal vancosamine of the disaccharide moiety is replaced by 4-epi-vancosamine. It is a glycopeptide and a disaccharide derivative.
12148763	7.838397 13.86312 -6.2783055 -8.735642 1.3031989 -8.755422 -14.24922 7.2316957 -7.551465 10.194167 6.895007 -17.612028 -0.53818977 0.33822948 -5.35279 -4.430278 7.129342 6.840564 -19.616861 4.05414 -8.8274555 -3.056295 -7.299259 -19.030735 -8.116471 9.258368 -1.1271677 19.3145 -10.304575 -11.10155 1.6683903 -2.2819881 0.20973045 14.132167 15.264505 0.83887047 -10.043212 17.602154 -2.2066371 5.925624 -8.670377 -4.7147365 2.1539488 -3.2719975 -15.031618 -4.8736205 -1.9453735 0.927135 -2.8792684 9.567963 10.975033 -0.3614849 7.631237 5.672445 5.3579783 -5.372487 -0.40830714 -3.3809366 -4.9027443 -5.4012737 1.9730678 -13.867813 0.24978454 20.584455 3.557622 1.2511188 0.6106836 5.050891 3.524189 0.056204006 -0.9166395 4.809717 -13.78356 2.2726398 -1.3715065 -5.51921 -7.228819 16.604128 9.57833 12.959265 -12.078414 -8.886666 -2.4997706 18.252258 4.5055256 -6.490269 7.186852 4.1574693 27.950413 -15.519385 -0.08435597 5.8124104 1.7988963 1.6668088 -6.7533855 3.0347033 -0.84534997 -6.7326245 5.4696727 8.410454 9.452883 -2.6594803 -14.105623 -1.2732645 0.1497066 5.3512135 3.525707 -5.6418185 -3.2258062 20.766151 -7.6552796 6.8667264 -9.879222 -0.73113614 14.46834 -8.337852 2.8913708 4.151192 10.8543005 15.828139 11.676778 1.045814 -16.839775 -2.3609223 9.090015 -25.1493 24.093437 15.732501 2.8190217 14.926749 20.470345 -10.034396 -14.165585 15.087044 18.950668 -1.6683462 8.899791 7.2305565 20.832184 8.314593 -9.279109 -1.3816803 0.48497584 9.276475 17.672554 -16.60117 -14.120497 25.84597 -15.565991 5.260001 7.415763 2.9697204 -11.955128 1.0508813 -8.237283 2.6231573 16.836283 17.155396 21.122772 -8.1424265 -20.26743 -1.1294264 -17.30566 -9.617894 5.483928 -7.984398 23.189278 16.263618 -9.869474 5.2003946 0.29437375 7.9173136 6.613046 1.1822686 -1.2002567 -4.381987 13.365638 12.970111 -14.648021 -11.91595 3.2609637 0.82642627 -9.839456 -4.199717 13.843022 1.4156488 -2.804658 1.3247633 8.5639515 12.663479 15.230845 18.617893 0.46726155 -2.0974178 -7.406095 4.4502883 4.325409 7.393199 8.98092 5.028778 -6.261662 -8.6577425 5.5550995 11.602817 4.3966913 -4.0341425 3.6073022 0.16280577 1.689829 8.065834 -3.9520605 2.3445442 8.90716 -10.565301 7.379595 4.7600355 -6.177159 -5.6930614 6.137723 -1.0296884 3.7858217 -8.049397 -9.491182 4.4142413 -29.531513 -2.1566398 -6.922516 -8.856448 -9.176644 7.8329415 -1.1320668 3.8467274 -4.6449785 -5.653433 -0.35255557 8.819883 18.695654 2.433963 -1.4652369 -1.7989568 0.8629511 -10.809512 -3.8624635 1.2228407 -2.1143386 -2.6277826 8.84491 1.1815388 -3.698989 6.2907534 15.55663 0.5210126 -1.0595456 5.572495 0.8292344 7.019459 11.444325 -21.16976 -6.1510205 -9.985276 -1.6516893 -7.98292 -7.9695554 -5.514848 0.46857432 -3.1491325 -2.4541187 -4.774741 12.510479 1.1781678 -10.918435 -3.812218 4.725666 7.6268787 9.107656 5.946124 -5.060302 -10.778347 0.8418548 -8.745276 -11.4660015 -11.7891245 -5.856907 -3.3894682 11.278179 -5.793203 -1.093648 -3.7818558 10.290496 3.1325955 9.1761265 -3.5271347 16.928486 -1.273495 7.1858954 -18.666422 10.845493 -1.3992896 3.6260703 12.584006	Batzelladine A is a carboxylic ester obtained by the formal condensation of (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl (3R)-3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of guanidines, an alkaloid, an organic heterotricyclic compound, a carboxylic ester, a pyrrolopyrimidine and a triazaacenaphthylene.
57339265	0.03714662 2.8586454 1.130238 -0.4958133 -0.41490138 -7.1465607 0.11318363 -0.48231053 3.5988507 2.1727507 0.024934575 -2.1776972 -4.2157564 3.397834 1.3893863 1.5083798 2.2430081 -2.5431092 -8.326479 4.1159062 -3.2358074 -6.062909 -3.7146108 -1.4778514 -3.2308319 2.1700125 1.1803035 2.4386256 1.6107756 -1.3633279 0.6947921 -0.74119234 1.1468174 3.8069468 7.5273647 -0.34771666 -1.7274138 2.8102126 0.39530104 -0.33288643 -5.1446786 -0.53832704 -0.024770334 0.94569004 -1.0325334 0.8932787 0.5718572 2.2802567 -0.8242238 7.7807064 3.1958241 -2.030517 4.1321054 -0.61153525 5.14881 0.1918042 -1.9110382 3.8058107 -1.6964504 -0.24004023 2.3380663 -2.5135846 0.41662335 2.9445221 -2.913665 -0.99410796 0.64085567 2.3798137 -1.2060567 -3.564908 0.020315968 2.2105987 -3.4211411 0.78153956 0.73934525 -2.4894145 -5.702434 4.3115196 0.38983014 1.0695801 -3.2725081 -3.7512143 -1.2455537 1.8914832 1.2950684 -1.9411443 4.1945806 -0.28613305 2.68893 -0.69093555 0.78655684 -0.56832033 -0.60099596 0.64492244 -1.2236654 -0.4400492 2.4644263 1.2750317 -0.18976568 -3.1043377 3.0932157 -0.47248384 -5.2054033 -0.6449815 5.7446175 0.9779937 -1.1386079 0.7681749 0.21029678 0.9962353 -3.501672 0.8506487 3.0302997 0.12407744 6.3763995 -4.682409 -0.65967464 2.063615 4.648138 2.102021 3.6119542 0.2996608 -5.143389 -1.5719302 1.6755326 -6.109098 5.244748 2.7615323 -5.679132 2.3580642 -0.07683718 2.67429 -4.8083944 4.097432 7.7677355 1.3353153 3.2702782 -1.8942013 4.7965574 5.0122623 -2.231712 0.21649584 1.7514291 1.2371423 6.733283 -0.44127604 -2.907052 5.476931 -4.4532356 1.2903601 3.7231684 2.4273844 -4.4539323 0.13052292 0.44210577 1.6440922 7.929515 2.6129954 5.548032 -2.1511993 -6.5879107 0.5662122 -2.7549853 0.2109795 0.38346723 -1.7496004 9.207849 2.5519695 -4.5584416 -0.4786079 2.4780943 4.0456276 2.4067779 -0.7919087 -0.09343344 0.7947743 3.4407148 4.322762 -0.29246408 0.695782 -3.3461523 0.6900188 -3.5436027 0.1780435 0.22147974 -2.7226248 1.8503618 -4.0587907 1.2270741 0.0130347535 2.6036806 3.1743126 0.7564623 1.3577693 -0.99172 3.8141074 0.6963086 0.8140408 0.8719641 1.6209267 1.1412151 0.16530977 2.7034607 3.5991564 2.1221137 0.4895644 -0.34083274 0.20625454 0.5838913 3.4596174 1.814097 0.21922953 -3.2418873 -0.55090624 -1.6811105 2.7048988 -0.39377117 0.1292978 0.95028085 -3.1238253 -0.2588814 -1.4226747 0.52545464 3.4597485 -0.5843764 -4.729305 -4.1921625 0.28351134 1.0668223 0.7608663 1.111758 -0.0042422637 0.996959 2.7199512 -0.89311033 0.04993783 3.936027 0.1206279 -2.6512 -1.5913371 -2.1206093 -1.4525424 -1.5247029 0.5443046 2.644926 0.37099716 -1.3317326 -1.1595289 -1.3964564 -1.6490752 1.7061857 0.7824352 -2.5505795 3.2685354 3.7002444 3.5846167 0.13428397 -6.5779247 -1.1481936 2.6214414 -2.9468107 -0.8590334 0.4947344 -0.15385634 0.24448198 -0.7619139 3.1985314 0.76792514 3.8528018 0.65797824 -0.25553483 0.6273663 -0.3815533 -0.4283142 5.29132 4.0521626 0.2610155 -3.2201598 1.4961885 1.1812631 0.9289687 -2.0707343 0.5415937 -0.42060465 3.0578163 -4.625635 -3.025494 -2.0500047 3.8492134 1.7955458 0.08598395 -3.5489695 6.9252887 -0.7463833 -0.27321732 -6.4965806 -0.09178534 -2.1854596 3.3714485 1.3227849	2-deoxy-scyllo-inosamine(1+) is an organic cation obtained by deprotonation of the amino group of 2-deoxy-scyllo-inosamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-deoxy-scyllo-inosamine.
2905	0.98411083 5.9325986 -1.7165533 -2.981896 -0.97606057 -3.2207396 -5.2351832 1.5243523 -5.5374813 5.079577 5.83096 -4.177817 0.17720243 3.9976866 2.3065312 -0.3178294 3.6617985 0.104904205 -6.945224 3.6053483 -3.5809512 -1.6196676 -3.0085292 -4.0502396 -2.5757172 0.98945916 -0.58573806 7.480173 -0.20183462 -6.8065834 1.404977 -0.6033331 -2.4397914 4.46749 5.3682485 0.60256195 -0.5328381 6.1713057 -1.5048945 0.15682408 -4.9285245 1.993004 5.641837 -3.4521406 -2.460626 -0.80709505 2.8950984 -2.7595136 -2.2846553 2.8873072 5.712342 -2.7910235 0.93436074 -0.80318016 -0.74263763 1.5717316 -0.037382767 0.39797425 -3.2590928 -0.3388511 -1.3761541 -1.5658759 0.27411735 8.75614 -1.66909 2.4712787 -0.9398153 -1.7235953 0.27256122 0.3993042 -2.6435866 2.7718394 -3.3673453 1.6138817 -0.389953 -0.5780118 -0.8795596 7.58888 3.7124488 5.859325 -2.7361832 -1.5666189 0.06928164 3.42461 1.134099 -3.669377 3.3679504 -1.041053 10.029887 -1.6165488 0.63844806 -2.7152824 -3.329177 2.569231 -1.5146017 3.458883 -2.5675373 -1.1168369 -2.219693 0.43108484 -0.31077263 -4.8792167 -3.2111177 -1.1477795 1.1871017 2.6381183 -2.1738727 -5.490557 -2.5029104 3.7845516 -3.9174862 -2.0696096 -4.1019063 -2.2475958 6.1362147 -2.6578066 1.5108372 2.54558 -0.91907185 4.9827385 0.6299622 2.2210944 -4.7500935 -0.59141576 5.8318367 -9.040062 6.440822 4.9532256 1.4525678 3.2725196 5.6234007 0.012574514 -10.251241 4.854714 5.617255 3.0607402 -0.1578258 -2.419063 3.7419744 1.4811306 -4.343034 0.9776631 -0.11307389 2.566109 4.926902 -5.8703055 -1.4824145 3.4776566 -3.3661506 2.581513 2.7470198 -3.2259257 -7.5614896 3.5609448 -0.507395 -1.0156806 2.803682 0.8677652 4.2503366 -5.9075856 -2.8308122 -0.4911381 -6.728141 -2.7005444 -1.1471629 -2.402913 10.56044 5.8038616 -2.840354 0.08957051 0.43067604 1.493927 3.3368785 1.7498572 1.1016306 -3.8655996 3.7664592 3.0204756 -9.195599 -2.3906033 3.1916144 0.35038358 -7.2360907 1.189945 4.275254 0.40924656 -4.247811 3.7074883 -2.9441314 0.6814907 6.29869 2.7320385 2.017861 -2.802111 -1.1997424 -2.2377062 4.708816 0.30869782 -0.17742881 3.1472764 1.8717866 -3.5076294 2.350878 3.6265929 3.7120109 0.23369978 2.4667842 0.6439944 1.6980402 4.81305 -0.0038230345 0.996982 1.0026408 -2.0958765 4.697205 1.8496099 -2.3141181 0.6330011 1.0435213 1.507448 2.3227856 -3.9010653 -3.8813581 -2.0831351 -6.370747 -2.5589173 1.1025414 0.46401754 -0.861398 1.5718265 1.2230283 3.928589 0.67348063 -1.276492 -0.031110093 3.9760854 -2.0542371 -0.6563232 -1.4200491 -3.5595832 -1.1920303 -1.5035048 -2.3303363 -0.06377535 -3.8752148 -2.0911846 0.8127074 1.4859401 -4.9924607 1.0379635 3.3108206 2.7934828 3.4198923 1.519688 -2.1906424 1.3976977 2.9477777 -4.929755 1.7603594 -2.950272 -2.2654908 0.5687462 -3.8355577 -0.35950702 -2.0475388 -1.0211077 -0.45883656 -0.97620857 3.5738873 3.3355043 -0.004273832 -2.2954228 0.2819491 6.8918977 9.073961 -3.5264294 -2.3850548 0.6041383 -1.1357396 -4.432984 -8.564093 -6.683877 -5.1386995 4.0333204 2.1145453 -2.511812 2.4380684 -2.5730488 4.7935305 2.3178797 2.6370883 0.1651434 6.6153903 -0.79548705 0.31308374 -8.231933 1.4486601 1.1039797 2.4018583 4.05346	Cyclopentolate is a carboxylic ester resulting from the formal condensation of (1-hydroxycyclopentyl)(phenyl)acetic acid with N,N-dimethylethanolamine. A tertiary amine antimuscarinic with actions similar to atropine, it is used as its hydrochloride salt to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action. It has a role as a mydriatic agent, a parasympatholytic, a muscarinic antagonist and a diagnostic agent. It is a carboxylic ester, a tertiary amino compound and a tertiary alcohol. It derives from a (1-hydroxycyclopentyl)phenylacetic acid and a N,N-dimethylethanolamine.
139036280	1.0371203 3.3305852 -0.90496755 -3.7698443 -3.230964 -3.221432 -2.7396393 1.1720372 -3.5753622 3.9919431 4.457183 -3.252708 3.4088745 3.0272696 1.675457 -2.7252893 2.3915431 0.48301926 -6.3841915 0.71983624 -1.189648 -2.7324884 -1.9456027 -4.1194854 -4.3342714 0.09582997 2.6824615 8.47025 -2.1430645 -3.0349262 -0.8170688 -0.9035939 -1.1419394 2.4545982 7.2853284 3.9948447 0.35830128 1.0909748 -0.19316782 1.6408839 2.158433 -2.059295 0.07338229 -1.5895691 -2.9468439 1.3590467 0.20634918 -0.5897254 -1.0045595 1.0892876 4.1194043 0.17156275 2.4023824 2.1848004 1.1524218 -0.94007385 -1.8955177 -0.021563157 0.6850693 -2.575421 0.71609634 -2.8083174 -0.12352982 5.0662036 -1.5051017 2.6304548 2.470741 0.47588536 3.1748214 -3.408607 2.8837836 2.521217 -4.751218 0.44145617 -1.9738795 0.43178487 -4.26819 3.5617433 1.8944129 1.9829441 -3.280272 0.52066684 0.2814558 4.1077003 0.52311206 -1.9777967 -1.341541 -1.6808817 4.802288 -1.8583397 -0.29445082 0.41501164 3.192031 0.39808744 -0.95361304 0.67730415 0.26123232 0.09307524 -0.58298606 -0.03341146 2.6071908 -1.1409307 -2.8246608 -2.1025805 -1.5546275 1.7252651 -2.227676 0.063286275 1.6196704 1.8828652 -3.2452211 -0.5656119 -5.9937763 -1.9696348 -1.2556422 -1.1475292 -2.6182673 3.4396155 2.0750906 5.3790445 4.0594487 0.2526917 3.4723635 1.3094348 1.7017475 -7.151422 4.915676 4.7946053 -2.5085907 1.2846086 3.7858076 -1.6691214 -3.4164636 1.0948062 2.0487034 -2.0929492 -0.7144778 -0.14817604 6.5416408 1.6048117 -1.1492561 0.37990108 0.07774697 3.131138 2.6358848 -8.691908 -1.6248697 1.9672266 -3.6107056 -1.5798905 -2.531529 -1.5136275 -5.656713 3.2155693 2.6577873 -2.0835588 -0.16482389 3.8115892 5.0312915 -1.7248825 -4.234188 4.292148 1.3000569 -3.4529843 1.3783915 0.34046274 1.027087 4.0868464 -2.478708 0.15234107 -0.44049817 6.0074587 -1.1012372 1.535784 -2.7599165 -1.0432142 4.6249604 2.4344282 -2.3492658 -3.8350775 1.1171768 0.068347044 -4.3166385 -0.5836165 2.2764993 1.2965658 -3.8767161 -0.15030658 0.9084184 1.6931304 1.9057108 5.5468516 1.7345479 -2.7165349 2.1371763 1.6248534 4.232347 -0.4137193 2.4209852 1.9683726 0.2495364 1.0444794 0.98807275 1.3580769 0.20191255 -0.74477714 1.5617908 -2.0186744 3.5306368 -0.63170946 -1.0868584 1.3246101 1.4342792 -3.6251187 1.462024 -1.6875125 1.2590935 -1.4618552 2.62276 -0.6195588 -0.6488541 3.34121 -2.1223054 1.6930991 -4.790252 2.8339155 -2.1444163 0.9180752 -1.1681014 3.132728 0.8274429 1.4455448 0.22763328 -2.4343772 2.7286882 -1.8006616 0.3700244 -3.1489327 -2.4819489 -4.124571 -2.981577 1.1349001 1.3008125 -2.0299118 -0.19483109 2.3236992 -2.7921073 -0.113452226 -3.0081775 2.9078598 1.5390531 0.20477964 0.5692078 2.024367 0.98711807 -2.425415 3.1736906 -0.5268088 -0.7510191 0.13104668 0.156647 -2.6033337 -2.4444096 -1.6499571 -0.27703452 3.393879 4.22659 1.4606143 2.3654456 -0.81864 -1.8351676 -2.248933 -0.09161712 1.3088042 -0.20134962 2.5615737 1.1920375 3.000776 2.1881232 -1.6430061 -5.9772882 4.476694 -2.1187546 1.7198734 2.6328464 1.3815354 -1.7730087 -0.1708985 3.244086 3.8774614 2.569677 1.7543584 1.5114341 -0.46508622 -1.4104599 -1.7855878 0.18467808 1.606679 0.6357273 0.467883	8-oxocitronellyl enol is an alpha,beta-unsaturated aldehyde that is octa-2,7-dienal which is substituted by a hydroxy group at position 8, methyl groups at positions 2 and 6, and in which both double bonds have E configuration. It is an enol, an alpha,beta-unsaturated aldehyde and a terpenoid.
25203449	-2.951389 4.3959455 -2.2738104 -1.7379326 0.7646564 -9.2069645 -4.422539 0.7732289 -0.6768708 1.9119043 6.2748275 -8.043329 0.4970711 10.874439 5.8928223 0.41706243 4.095228 -0.27899873 -11.982863 5.439315 -2.5170438 -6.321669 -0.36376098 -5.593286 0.27585804 0.2880993 -0.24527043 8.232799 -1.2850354 -2.3644483 1.051781 -1.9171999 4.009975 4.922132 1.1525044 2.6281805 0.20700082 2.641464 -0.18746611 -2.4176009 -3.2350206 3.5185256 0.2405015 -5.8322124 1.7146595 -5.271143 6.764693 -4.037395 0.87280655 7.1826177 6.560788 -0.7240877 4.099162 2.6626253 0.27851334 2.2761497 -6.591953 -2.96588 -3.4698424 -1.2494069 -2.4735417 -1.6748469 -3.4008825 2.8128576 -0.65018815 -2.138535 2.2212272 2.6243162 -1.6220641 3.0871298 2.6822248 0.36831805 -0.45945656 2.1695719 -0.88682216 -4.791273 -8.24486 9.693574 7.387161 6.1878767 1.1773407 -4.4519014 0.04923722 -0.72423404 0.6828306 -1.9935825 0.39235458 -3.7663844 9.659788 -3.8275425 -1.2127023 -5.2766004 -0.57538366 0.6721114 0.9262918 1.0148901 2.6731844 1.1514258 -4.259185 -0.84210634 0.82970977 -7.159369 -8.561562 -1.5230153 6.715317 2.7446935 -0.83415157 -4.6718493 1.6755434 0.48675394 -4.3301225 -2.4692693 -2.5351763 -1.98346 8.22914 -4.473269 2.394505 -0.9647986 2.531803 5.6563125 3.7002156 0.053958412 -5.2344 -2.7161372 8.040274 -8.322664 5.7327576 5.5520225 -4.59568 3.0746074 2.9285307 1.5242245 -7.915036 1.1431028 10.484828 5.862932 -0.4164446 -2.5081716 3.5688038 7.543005 -3.3039515 -1.2524819 -1.0237454 3.8648489 10.985758 -6.0909142 -1.939347 1.3926523 -7.563344 1.7033854 8.837089 -2.8932536 -13.733666 3.0056725 -2.78194 2.1554494 7.7859077 0.32837963 0.4996214 -8.00677 -4.306512 0.74786645 -1.9213649 -2.6379805 7.6881576 -3.0343008 12.741403 5.2272425 -4.754387 -6.0468025 -0.079947904 2.2723541 7.0423017 -1.9806296 1.4202616 -2.4751055 4.2599764 1.7598125 -3.8597622 4.00695 2.8132236 -0.35437268 -9.103053 -3.9651728 3.3031104 -2.415652 -4.9509773 1.2235671 0.22764617 0.76785856 3.351467 -1.6161519 1.3730392 1.0639725 -5.769769 -0.4728644 4.768839 -2.337637 -0.7779668 -0.36274913 2.4042907 -8.8240595 2.1827574 4.240695 1.5999095 -0.5757787 -1.8961142 -1.9416785 5.1671224 2.9978125 -0.5944537 5.6388135 0.4216696 -2.1223147 2.704149 2.6941047 -1.0125693 4.052194 -0.37194377 -4.165599 3.1754525 -9.364706 -5.437813 -0.004733503 -6.18913 -3.1051621 4.7829957 -2.6817808 1.2546183 -3.5922837 5.066251 8.936792 3.304786 -2.0914583 -4.139193 -0.040266536 -2.3059473 0.43973675 -0.99215335 -4.0804057 -1.1367058 -5.3604245 -4.9701223 0.22213458 1.364923 -2.5706544 2.7590158 -0.97239023 -2.4019058 -0.20549189 1.7329177 7.477498 1.288408 2.4310832 -3.0219257 0.6539699 2.8275027 -6.260161 -0.62214786 -3.629772 -2.2506688 -5.827817 -4.742085 2.4317038 -7.4104443 -0.17850477 -0.096719906 1.3150632 0.74550945 4.200187 3.0814977 -3.5369105 -0.2206717 8.562051 9.833465 -1.5492358 4.0496573 4.6824217 2.8848364 0.4176097 -9.930642 -7.172565 -5.2634053 7.1779604 6.4487915 -5.756031 2.3723998 -0.8964191 8.303273 1.4998242 -0.31584397 -0.18744537 9.065259 -1.3092777 2.37604 -6.2822185 3.391984 -3.2450867 2.2925634 6.038446	2,5,7-trihydroxy-4'-methoxyisoflavanone is a hydroxyisoflavanone bearing three hydroxy substituents at positions 2, 5 and 7 in addition to a methoxy substituent at position 4'. It has a role as a plant metabolite. It is a hydroxyisoflavanone, a methoxyisoflavanone and a lactol.
11787114	-4.3212194 11.795916 0.6129302 -5.4756403 -2.8318512 -18.126678 -11.802555 -2.2198558 0.8111448 4.221683 10.797891 -10.25639 -2.4118829 18.524805 8.689066 -0.5728563 9.468503 -2.0006428 -25.151003 13.605316 -6.4580526 -10.663421 -4.9077277 -9.854625 -6.874717 -0.6763769 -2.9610553 17.181622 -1.6822377 -6.9788895 4.8258543 -4.6155953 5.280157 11.108106 7.8157306 4.506538 -1.1289223 10.347958 -2.9000387 -3.84351 -8.51784 9.278259 3.3036673 -10.477405 1.7575843 -12.744977 8.232537 -5.4702077 0.047960863 13.291994 13.267125 -6.4563355 8.37928 3.9294462 2.6245356 5.5749645 -7.0602827 -0.21056402 -8.436338 -3.4242866 -0.29889125 -5.935304 -6.209231 14.155204 -0.6153109 -5.2418413 4.208197 2.2056384 2.1379504 1.6737809 -2.8992097 5.6324944 -5.893848 5.363037 -0.65085334 -5.502727 -15.432336 19.923267 8.303715 13.051259 -2.624247 -7.9098897 -0.16093417 2.036971 2.3575113 -8.451974 1.8825772 -5.5910306 20.615137 -5.7739315 -2.802721 -8.562979 -0.4660164 1.9340128 0.39887667 3.6766543 3.646609 2.4393115 -5.069995 -3.0454059 2.899576 -11.327157 -13.8483715 -4.8143687 11.025698 8.647544 -0.48757404 -13.95611 0.9763537 8.112404 -7.1650195 -3.925965 -4.7265525 -3.4095314 19.202621 -8.2492895 0.30232507 1.4640216 6.638808 6.5624022 6.3629885 2.810835 -11.584959 -2.941194 16.296637 -22.983084 14.86822 9.90247 -8.732675 6.5753636 4.0817904 1.5728875 -17.429844 9.782656 20.832996 10.154862 -0.014811352 -3.2950394 9.917902 13.981898 -8.145856 -0.36361405 -2.5931756 4.895247 20.699175 -15.844615 -6.157361 7.381221 -11.827299 3.8680532 12.354026 -3.5422375 -20.492083 6.537468 -3.3341165 6.852483 12.835142 4.653104 9.922966 -14.052337 -12.256851 -1.525306 -5.9151125 -5.8705277 9.681372 -3.8449807 27.540464 10.842036 -12.897512 -5.0988564 4.5102115 7.0190196 11.156833 -3.934825 1.6692501 -6.012544 11.611986 8.198086 -10.392801 0.5803006 1.1670284 1.1503274 -16.537764 -3.20842 8.186674 -2.0201206 -10.418744 3.1304646 1.95554 2.1265256 8.544284 -2.072042 2.7076776 -0.482532 -3.775928 -1.1170418 10.914788 -3.11267 1.7764997 1.513553 3.0338209 -7.7683015 5.603632 12.92602 6.175653 0.47217175 -0.9989794 -1.1929748 6.972634 8.9455185 -2.5074034 4.294037 -3.4933467 -7.167121 4.3649144 5.8116364 -3.1116805 6.57091 2.2765412 -4.09392 7.2740293 -15.3012 -8.029491 2.1858115 -12.250391 -6.5579486 5.7547107 0.67726284 3.289405 -1.8266727 6.7380323 15.719833 4.4043527 -4.492945 -2.6994777 0.63932854 -1.2221521 2.4965558 -8.821685 -7.0144906 -0.63165796 -6.3299494 -7.105582 0.29907334 2.356184 -4.662426 4.0639844 -2.4199817 -7.3876967 -1.0754572 2.9123747 8.899672 3.7633617 0.9240766 -2.944048 4.2079387 4.5873933 -12.442933 -0.3567195 -3.7334158 -8.618497 -7.119651 -6.0524044 4.8569684 -8.051594 -5.0057797 -2.383319 1.585706 3.01919 2.9141648 5.5555873 -8.14701 0.05673726 13.607484 22.315409 0.29468802 5.295141 6.057963 2.489806 1.285188 -17.19643 -11.898505 -11.416834 13.824178 10.821081 -9.444095 0.36248708 -2.5374432 15.005972 0.35765696 4.046423 -1.8689213 24.217237 -5.793689 3.4823213 -15.456167 0.6747856 -5.3832893 5.463887 13.406428	Silvestrol is an organic heterotricyclic compound that consists of a 2,3,3a,8b-tetrahydro-H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a, a methoxy group at C-8 and a 1,4-dioxan-2-yloxy group at position C-6 which in turn is substituted by a methoxy group at position 3 and a 1,2-dihydroxyethyl group at position 6. Isolated from Aglaia silvestris, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotricyclic compound, a member of dioxanes, an ether and a methyl ester.
5318759	-3.2045934 5.53125 -0.9192232 -2.9810467 0.52295023 -18.044588 -3.8920536 3.507659 4.5987616 1.7163302 5.9772043 -10.62793 -4.3505063 13.641428 8.6841755 -1.2360637 7.3420053 -3.1982312 -20.422998 9.621801 -6.6766586 -11.969969 -3.6469402 -8.878851 -0.50018287 0.28085265 -0.41567764 8.746223 -2.490873 -3.5411522 -0.6588487 -0.39814514 6.62659 7.0044255 7.3934355 4.7762184 -0.78850704 5.2204556 3.0445688 -1.037956 -5.8064284 3.6388175 -1.5368297 -6.6027994 1.2409225 -1.4377247 7.704001 -1.5690508 0.97170943 15.185553 8.505934 -0.17956078 5.2361317 4.9777412 3.7964888 3.1958728 -7.9603405 -1.485058 -4.10846 -1.4485418 -1.636819 -5.0483184 -1.5531453 2.434465 -4.2612042 0.38960588 2.2461736 4.070013 -2.5557141 2.1355643 4.398765 1.0006937 -4.380025 2.5246525 -2.8408256 -8.4239855 -13.334734 15.377935 8.055997 8.934912 -2.0748544 -8.946199 -1.5824962 1.3672153 3.2003295 -2.2056026 2.1736424 -0.8376533 11.660114 -5.684208 -1.6682816 -8.690061 -2.0793965 1.7454 1.3207433 -1.8003429 4.513557 1.2596273 -6.0418124 -1.1853026 2.4694638 -8.572179 -12.620695 -2.3324478 9.98238 3.7453883 -1.4717878 -4.067875 2.9897056 -0.70514387 -7.828432 0.38932952 -0.93667006 -1.3549697 12.951728 -9.13703 0.38278842 0.8424551 7.3777714 11.246338 7.5795336 1.5154666 -9.819269 -5.783356 10.509647 -13.244141 10.621556 9.389607 -10.792748 4.3863564 2.7880561 3.2878451 -11.956425 5.8330355 19.603722 7.76204 0.26928878 -5.7052836 9.767885 12.688213 -5.7008 -2.8646808 -0.29787958 7.839552 19.754663 -9.708942 -4.2344775 6.183173 -10.317622 1.1201178 13.081109 -3.0301366 -16.882048 3.338089 -4.7141423 5.376671 13.221941 3.5382414 6.601976 -10.847914 -9.740268 0.9043335 -4.421812 -4.1909194 11.582066 -4.337914 23.343521 7.5405884 -5.783918 -5.4331565 3.3309796 6.3629556 10.395187 -3.2796075 0.7467477 -0.46174914 9.537627 4.511712 -6.081954 3.568103 0.98087823 -1.8019847 -14.5080805 -3.4003878 4.465282 -3.0234985 -5.033923 -0.17323464 -0.109758124 0.70132434 10.183162 0.47220534 2.2418394 3.4120154 -7.694341 1.3442205 5.7457366 -0.79757226 -2.1520452 -2.8146925 0.9273804 -9.618084 4.3451486 8.334397 0.50843775 -0.7132493 -1.7246974 -1.4452586 5.2194643 5.2533174 -1.4346331 5.571561 -2.7820435 -0.80524385 3.9492743 4.8145003 -2.6911583 3.6544533 0.08018255 -6.7736597 -0.043378815 -9.787942 -7.062949 0.5866621 -7.3559604 -5.4842153 4.8473005 -1.5342079 3.7558246 -4.1038895 4.1094575 10.955452 3.7522542 -1.251234 -5.893132 -0.29609936 1.8040762 1.1165153 -5.109492 -5.0621595 -1.1465856 -7.373152 -6.6519523 0.4499271 4.942547 -2.156743 4.7866225 -3.0517533 -4.6488543 0.34656784 3.0777621 7.5758686 -0.05394718 3.0261943 -1.2889853 3.211476 4.224455 -11.966943 -0.31602967 -5.4293895 -3.814403 -7.1038437 -4.3615985 5.717575 -8.299058 -2.012766 2.4480958 1.6393511 4.2847652 5.032203 4.611556 -1.9423726 0.09150475 12.638618 15.659827 4.2418957 3.836306 2.3783534 3.82841 0.8057866 -8.570899 -8.886914 -3.4035807 6.243079 8.304529 -8.607904 1.3491373 -1.5259056 12.435908 3.9110792 3.004046 -2.5616343 13.8593645 -2.8932197 2.960312 -10.467926 2.2857904 -5.1588726 6.015277 5.0088606	Kaempferol 3-O-glucuronide is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 3-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone.
135563727	4.1739883 7.3849363 -1.7478806 -2.0187538 -2.5934823 -5.5878587 -8.718021 -2.445581 -3.471036 1.2698017 5.788198 -3.5243995 2.1921225 11.055837 1.7954258 0.539252 8.308701 2.0199006 -4.598608 6.818078 -2.8707106 0.9737805 -3.4993188 -6.6718535 -2.9829743 -3.1020405 0.13943431 10.380551 -1.754912 -0.9855958 -1.0164253 -0.5918736 1.7325231 4.690511 5.622858 0.13776907 1.6542829 3.832557 0.090838194 -2.2064958 -1.4307578 1.5503073 4.873515 -2.30882 1.1426913 -5.170615 3.929186 -3.8437245 0.8161062 1.4888418 6.9903307 -3.2958155 2.0309403 2.5903044 -2.437116 0.59017986 -2.5660942 -2.5133321 -4.4220915 0.49917102 -1.4083239 0.34553477 -5.273681 7.443422 -0.5375556 1.1997837 -2.567001 1.1913536 2.0079854 0.099812254 -0.3091197 4.430246 -2.0607626 -2.536568 1.4751723 -3.8958807 -6.933039 11.246989 6.9081187 7.723942 -0.13216552 -3.692378 -0.3427358 6.2410083 -0.8842401 -5.875942 -0.33661336 -5.468737 11.350647 -4.145726 0.7273585 -3.2134554 -0.37755293 2.6909466 -3.0023408 4.002103 -2.8582754 -1.0693713 -4.538396 -0.97661674 0.8237608 -8.419146 -8.775035 -3.3581822 4.7320127 4.0163774 -1.110571 -7.3899174 -2.1749177 4.6167827 -2.2124066 -3.060816 -2.073312 -0.49197662 8.476226 -6.652592 0.042712353 0.46881825 4.6421514 5.7288895 1.9919771 0.03489713 -4.896388 -1.4765315 9.501542 -10.636385 9.153075 2.735048 0.7254338 4.9728546 4.9413476 -1.1378498 -10.550414 3.5129964 8.931343 3.1643353 1.8514159 -0.7729692 2.789692 7.6470733 -3.540557 -0.087910384 0.9202924 4.881722 5.7257504 -3.443944 -2.438733 3.9659173 -4.1346416 3.0062914 0.7398964 -0.5174254 -11.991054 2.0369806 0.9005348 -2.442001 2.7278633 1.6248745 3.606088 -7.4400005 -4.9050436 2.378885 -4.2550554 -4.158695 -0.8798176 -4.524121 8.550086 4.70768 -2.7275622 -1.236625 -4.2651668 1.0953854 4.220004 -0.15453544 0.6995055 -1.5191634 0.31922588 3.1227534 -2.012403 2.8426516 4.3793755 2.057437 -5.4092712 -2.9176083 4.9773664 -4.178374 -6.862493 1.8653122 0.39105335 2.3488665 7.716894 2.3434217 2.8590364 -4.294577 -4.758842 0.82599837 7.735561 -3.1984153 1.0381618 2.2521157 4.524331 -4.451833 3.420274 3.261802 2.9836786 3.6098857 1.6287615 -0.9275277 3.3470187 4.908595 -1.9403863 4.0094476 1.206953 -2.1843777 6.9116945 1.3662261 0.28843054 -3.0835195 -2.4579349 0.5597429 5.805678 -6.8419375 -2.996755 -2.4117095 -6.1068788 -2.6117582 3.0975914 -4.5821614 1.2845217 -0.6439097 2.4654095 3.1425529 5.3562307 -1.0743248 0.95285237 1.9682946 -1.406413 1.2491838 -0.6848783 -2.0150297 0.3593894 -6.84931 -4.7059665 -0.14576125 -5.8165536 -3.4841056 2.850677 3.5275998 -3.7009654 0.900416 3.463702 4.109503 3.1617484 -1.1790155 -0.71791196 2.1169505 4.4918294 -7.024435 1.5851876 -4.511147 -3.57615 -0.84442186 -7.692145 -0.1261613 -9.941183 -1.5437828 -1.8219657 -0.71679974 4.1526556 3.8299096 0.8102079 -3.8801517 0.86005324 10.245418 7.0908394 -4.8965983 1.7885326 2.7412224 -3.564501 -6.0879407 -12.522478 -5.348885 -7.909613 4.3499475 1.1543415 -4.6203117 0.5302502 -1.6435189 5.810769 -0.3147386 1.8788061 2.161988 9.758507 -1.8392372 2.2092738 -4.4321804 1.9787619 -2.8276987 0.018449623 5.1336346	(16S)-deshydroxymethyl-stemmadenine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (16S)-deshydroxymethyl-stemmadenine. It is a conjugate acid of a (16S)-deshydroxymethyl-stemmadenine.
86289295	-4.3303466 18.996439 7.3359323 -3.0651827 1.4703269 -37.44496 2.7621784 1.0511568 19.569284 7.1166186 0.749474 -10.151316 -18.281979 12.450046 6.1693664 -3.3452046 8.825355 -13.325848 -46.499878 22.272133 -13.623991 -27.312193 -21.74519 -11.04733 -17.19539 6.4211993 4.0610046 13.6621475 2.0660236 -11.534961 5.3950024 -5.339002 4.0887694 16.897226 32.412212 1.4016362 -9.007503 20.841152 1.5164936 -0.279803 -20.373075 5.601424 -5.4848056 -1.3187157 -9.79969 -0.6952193 -1.606004 13.539289 -3.781309 37.22087 14.51391 -5.306098 17.4779 2.795397 26.0322 -0.81092185 -3.9063983 17.374828 -8.346206 -7.4407783 6.4517922 -14.892476 6.883586 14.98889 -10.821226 -0.32731262 10.619303 6.9649944 -0.04333658 -11.125846 0.9007733 11.19638 -19.144337 8.11969 -0.93265605 -9.355858 -29.858948 22.18432 -0.31988716 6.569626 -18.77332 -13.498524 -8.470001 5.672937 10.007995 -5.3000164 18.632967 7.625905 19.885204 -6.1289845 -2.9283097 -2.9772348 -1.2767639 4.923267 -4.5775 -5.817874 15.212906 3.5443835 2.2097783 -3.9938648 19.855158 1.0452166 -24.351032 -3.4203284 15.045436 5.257092 -1.7662896 5.559276 3.9819422 10.898181 -14.905931 7.555587 3.9020102 -3.1898053 27.833416 -16.168636 -10.14976 8.895313 18.991772 13.967518 17.125498 7.6994123 -26.851484 -5.820924 10.420664 -35.831184 30.572216 18.672163 -22.12715 15.523974 2.6898377 6.919071 -22.977673 30.370369 40.60601 6.167973 9.367681 -4.7049437 32.312836 23.641497 -14.743169 -0.7229888 7.1432977 10.463902 40.97326 -17.94631 -13.494717 32.798756 -24.376963 4.3026824 17.301971 9.318649 -19.052856 6.94201 -0.9364464 12.724091 36.514996 21.849535 35.65095 -9.375548 -32.131855 0.78005815 -18.933668 -2.2771707 11.588751 -6.0385013 51.634117 11.857699 -19.127365 1.4805015 14.99758 20.767641 15.519041 -6.2169023 -6.6407886 0.45467237 28.82087 24.502026 -7.7690215 -5.7352443 -18.978298 1.6083418 -18.75366 0.41429895 5.509616 -4.389919 8.405323 -12.906497 8.85528 -0.17960136 13.89082 13.475573 4.6612434 10.251165 0.69075966 14.291031 5.8082514 3.5252407 2.9685538 2.6334333 -0.6875736 -2.6387503 12.918697 25.316261 12.580764 -1.5528738 -4.7730536 0.10308025 -0.26638263 15.202864 5.109104 -4.37755 -13.880847 -6.4796987 -9.608829 15.251931 -5.4824357 2.6234016 12.544508 -9.937429 -4.187619 -3.2589598 -1.0583096 20.255257 -12.613198 -19.051212 -17.83906 6.947537 5.9402947 8.903693 1.021419 7.09015 2.5705242 2.7171912 -2.2879732 0.9080021 22.156929 -0.36039713 -25.129816 -11.784292 -4.9050255 -2.539753 -0.98974234 -4.9384174 20.378775 3.0587747 0.7454392 -12.794104 -4.535035 -3.006193 8.865331 6.43376 -9.640957 11.037404 12.013538 13.225384 0.6875424 -29.457275 -10.826424 8.477126 -11.548257 -11.793525 6.2999063 -2.1873825 8.34791 -7.8784304 13.905914 8.019567 17.624712 -6.0781517 1.1547838 2.9470394 1.0918751 -2.7565687 30.812706 29.576525 -3.4560869 -16.563238 11.600791 11.726825 2.973446 -6.9084845 2.052582 -0.070761286 20.87216 -16.856285 -11.260968 -6.2563066 21.480701 4.5979166 9.422443 -12.693861 32.615158 -6.9749036 7.4018106 -29.05837 -7.157286 -6.3028765 15.764697 9.097784	Alpha-D-GlcpNAc-(1->2)-6-PEA-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp is a branched amino tetrasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-6), with linkages as shown. It is an amino tetrasaccharide and an oligosaccharide phosphate.
52940221	2.0617747 6.348002 -3.3399384 -4.851544 -10.975488 -9.503526 -5.1555505 -0.29557994 3.924055 11.763074 9.181801 -6.3065605 -1.1472868 10.924572 4.794483 -3.082867 13.35446 -3.0691 -17.525637 2.673149 -2.0804296 -18.555603 -8.535879 -1.821342 -7.9845757 -1.4843644 1.9877714 18.999365 -0.530289 -11.057399 -0.044093944 -4.0473404 -2.125965 8.380854 13.740836 1.9040048 -3.2325776 8.836586 -2.4965787 -0.18239222 -2.6508284 8.985762 11.650257 -9.370308 -5.704566 -4.320956 0.54260314 1.8339791 -1.5503756 9.390187 13.3660555 -7.884642 9.925496 5.877875 6.934616 5.922322 -3.6714227 2.2521226 -4.023184 -3.6862988 9.370255 -6.121399 -3.1969323 14.375746 -8.718933 0.8355259 9.167644 3.271136 5.9590254 -2.785261 -3.1772466 6.0070286 -15.960667 -0.21072309 1.5984025 -5.2423053 -9.445517 10.65933 5.5905004 6.1146965 -7.3267207 -3.744958 -1.97227 9.352462 4.9271235 -6.8492928 3.9062207 -5.3165064 11.772797 -4.1139584 1.278166 1.5971301 0.6521282 3.3665867 -4.3865647 4.770688 7.238497 3.5717952 -4.2161627 -8.257995 3.7259107 -11.2079 -11.074369 -2.0816023 4.6985545 5.6345673 -5.0242405 -12.788031 -2.4360108 10.660532 -9.039409 1.6502862 -4.0440936 -2.3693454 8.868585 -5.5402393 1.429448 2.474512 8.044384 10.8624 4.068246 1.0870032 -0.22995672 -2.3190677 9.759828 -18.06329 15.583191 8.485165 -4.2482467 12.747525 8.312888 1.4741118 -15.882591 8.372132 15.714519 5.521854 3.5262487 4.0562243 17.016855 14.34195 -6.5452957 -2.558571 -5.688575 6.9215784 9.5091715 -15.786022 -6.405824 6.576557 -9.603895 -1.4072279 -4.3819165 -1.9206234 -17.427847 4.6678805 6.0000057 -2.8124166 10.076513 7.4072976 13.393488 -8.50249 -14.334124 5.2321544 -4.68264 -7.963033 -6.3145156 -3.6616764 14.500001 10.444633 -17.446644 -2.1002192 5.126178 14.5611315 2.2190058 5.202974 -4.5843353 -7.009568 6.1589947 14.184488 -3.0298162 -1.2826841 -0.6067389 3.6607518 -13.297461 -1.2371289 3.3150725 -2.3636103 -13.51894 6.709096 3.6534896 2.5830255 8.63702 10.583272 6.187382 -3.9106102 4.8472424 0.19753683 13.832391 1.2058172 1.3169854 5.965856 -2.5965748 -3.0875146 4.6029944 13.014854 1.4920722 3.0388262 8.762635 -1.8001802 6.1502566 7.177239 -1.1651597 1.8488938 -2.6899734 -11.169319 6.0586934 2.793589 -1.8609015 -1.5277733 3.9149175 2.9804237 3.5801492 -1.2490726 -8.169995 4.001717 -7.072679 -4.444029 -1.8737531 4.371362 1.0980166 5.826543 3.8513055 6.3558354 1.2714207 -7.3183317 1.5410752 3.9862783 5.4978194 -3.892066 -6.993777 -12.575398 -3.4652638 4.461069 -5.116899 0.6851504 -5.2097526 -4.3188243 0.49127698 5.360241 -5.936656 -5.0023165 5.4824 2.6412153 -5.7725334 2.8420746 -0.13785619 6.317783 5.96106 -4.9899716 1.809972 -0.42698133 -5.945271 -4.868891 -6.867738 -1.644787 -6.810777 -0.20325853 1.659286 1.3683311 6.541436 -4.2155976 -0.2112329 -5.0436153 -0.31140393 13.801308 6.9267187 -1.2426406 -2.0144138 2.2388794 1.0228813 -5.283051 -17.672033 0.1140987 -2.9009962 2.9258995 2.7930417 -6.6547685 -7.031475 -0.40443316 12.495386 6.67542 9.99505 -1.372802 17.129875 1.232039 -3.6734343 -16.627798 4.9529605 -2.3703775 3.6361833 9.904934	Helvolate is the steroid acid anion formed by loss of a proton from the carboxy group of helvolic acid; major microspecies at pH 7.3. It is a conjugate base of a helvolic acid.
56927736	2.6459105 9.36742 -1.5130541 -5.6326737 -1.195196 -10.399217 -5.3209376 6.251533 -2.0242476 5.6524563 4.131553 -5.987292 0.5058179 2.656017 -0.43505412 -3.4483373 6.6160283 1.4665273 -12.335595 8.906745 -8.408002 -5.2016864 -5.795075 -11.125871 -5.4674883 1.9628855 2.1062763 11.75815 -4.747583 -7.8387327 -2.2226806 -1.7152246 1.9148295 8.3545475 7.0387793 3.1602817 1.3757222 9.789594 -1.8629513 4.4910545 -7.755405 3.0761173 3.6599557 -2.0465255 -9.953182 -2.0428724 3.8389497 -1.0586437 -2.4342897 4.9850693 10.619731 -1.5936813 5.183385 3.5265455 3.4773605 -3.1643515 -0.08742334 -2.194543 -5.52399 -2.748716 1.9776363 -5.104537 1.7188073 11.732308 -2.4173744 2.1764061 0.076335855 1.2905715 3.6786501 0.8174292 -0.9625881 6.958053 -8.439624 3.8605871 -1.2064457 -3.443543 -8.810269 8.196409 3.9344344 6.905745 -5.3718204 -6.781534 -0.6997118 5.8751497 0.2744716 -5.874546 4.111666 0.9708537 14.147254 -6.600466 -0.4270021 -0.9903179 1.8611698 5.337451 -2.6035707 1.5353996 2.769077 -5.0080233 -1.1405785 0.21676153 2.9401057 -0.83334744 -9.128719 -2.9328763 0.4487608 2.07159 -2.0062814 -6.5053525 -1.9933437 11.190153 -5.82891 -1.2453855 -4.3545055 -0.46389145 7.4337015 -5.6022067 1.4609022 4.1214247 4.36532 7.4598026 4.343966 0.2966483 -10.288113 -1.702343 7.0169353 -14.015067 12.745083 8.8531685 -1.0360354 7.585005 10.869957 -0.7633511 -11.041041 8.16799 12.0530405 1.319443 3.730389 -0.06407745 10.888992 6.861355 -2.9182594 0.80290496 -0.2296655 7.2460723 14.475192 -11.800565 -5.6201086 12.424132 -8.868367 4.412292 9.037536 -2.4878862 -11.215937 1.6281452 -2.903824 2.0753708 10.701578 8.825893 11.617328 -7.4963994 -14.300378 -0.96040845 -11.385645 -3.9933953 1.2604575 -8.010057 17.595129 8.00699 -10.201897 -0.07296664 1.6570662 3.1021144 6.975361 1.5970988 1.0544142 -3.738169 10.958598 8.204079 -7.9355183 -3.7310135 6.3751726 1.0792189 -7.5657744 1.347467 8.036871 2.1319866 -3.7048447 0.3247469 0.46459112 4.639794 9.8784685 7.2281666 1.7850823 -3.8092444 -4.2988467 1.6558304 5.4774246 3.7997494 0.83514774 2.6568904 -3.2812414 -6.525397 5.0781555 8.530769 3.3078794 0.8324992 3.509257 0.53206104 4.1017222 8.7814045 0.24457958 2.3571901 0.017438449 -2.752853 4.7549133 3.6070855 -6.5400434 -1.9522337 3.9519646 -1.3375874 1.6482466 -2.7506785 -7.0402584 2.7104216 -12.431486 -2.0824149 -2.0504835 1.8409448 -3.21633 1.9268047 1.9014364 5.4842525 -2.3326144 -3.2013898 -0.79610825 3.3863323 6.621315 0.76209915 -2.7408974 -1.2855897 0.09314141 -5.1524954 -3.1342816 0.2607215 0.5202209 -4.8370447 2.725676 -0.8901473 -6.1783566 0.41164407 8.077669 3.3865473 1.9096968 -0.9603431 -2.3006935 3.407641 7.5426526 -10.536096 -1.2434199 -4.323053 -2.201762 -5.1951785 -5.449936 -2.372871 -1.892071 -3.4155488 -0.25405404 -1.6797497 5.8715444 -0.5781935 -2.371699 -0.85074526 6.391685 5.3503284 11.636624 1.1874751 -2.681727 -5.695414 -2.4770014 -3.9529963 -7.0155864 -5.759606 -4.367302 0.8555869 4.3979506 -5.2034974 0.93926615 -2.9851604 6.310275 -0.31314394 7.4613366 -3.383491 11.873793 -1.7765627 2.876429 -11.27915 2.8065362 0.5518121 5.501742 7.750453	Hapten GNL is an azabicycloalkane that consists of ecgonine having phenylphosphonyl and alkyl groups attached to the hydroxy and carboxy groups respectively. Used as a transition state analogue of cocaine. It has a role as a hapten. It is an azabicycloalkane, a beta-alanine derivative and an organic phosphonate. It derives from an ecgonine.
16061034	2.3759012 5.579618 0.6264952 -4.7524424 -1.2161694 -3.8880186 -4.239886 1.3443745 -7.866699 5.4958687 8.849217 -5.5894303 3.2890813 0.8202406 1.0645955 -3.2978845 3.564773 4.8550777 -8.912343 1.7802867 -0.95565665 -1.2948216 0.9138306 -7.789758 -3.6996639 4.713427 1.2395867 8.58021 -3.9173427 -5.1101036 -0.023916118 -4.50696 -2.2285078 4.370704 9.589646 6.045618 -1.1304393 8.54074 -0.13204399 5.388717 0.5861159 -6.890687 -1.3673891 -1.4203106 -7.486209 2.064988 -0.5334521 1.8056 -2.1223261 4.0960107 6.485171 4.46861 5.7918663 5.472792 2.2512975 -4.5431795 -1.1890329 0.33153576 0.5467521 -3.5921996 0.21661559 -8.083652 -0.41557282 10.112853 2.7228649 0.7159455 1.4394362 -0.17338078 3.8567238 -6.9227767 3.1642375 -1.4597795 -3.1323876 1.6175267 -0.63772404 1.7197535 -1.9999847 6.2397814 3.196099 1.4764212 -3.1214733 0.10697973 1.7059417 8.49803 2.0112498 -0.48259738 -1.2209973 0.01432448 8.541831 -6.8374405 1.8647631 3.5056796 6.7007103 -1.8252807 -1.3661853 -0.7767061 -0.46196586 0.67433053 1.8334942 3.6400068 3.3775403 1.0243905 -4.6323295 -0.7406914 -6.647907 4.998433 -0.52712756 0.9110385 3.5628889 6.207899 -3.6931055 1.9899383 -8.834353 -4.103985 -1.0166177 1.3486911 -4.854185 6.1199336 4.7592793 7.4898543 10.406752 0.8579167 1.3019876 0.46263143 6.8756704 -14.254832 7.166318 10.450085 -3.3563812 7.7990913 8.176136 -6.375118 -3.7332275 2.0227284 6.441483 -3.089128 3.5174181 0.7375088 10.382282 2.9245598 -3.1133802 0.36677954 2.1926365 4.004962 7.459457 -12.554481 -3.904063 8.087777 -6.705916 -0.46999618 -0.36966717 -2.0479634 -8.476018 2.255026 -2.4719903 1.5911181 1.3428555 7.4652863 11.90593 -2.4218516 -9.130324 4.3613286 -1.9816465 -4.34882 7.3700795 0.7440893 2.7038095 8.58914 -3.1710835 4.7110806 0.93850625 5.79822 -0.03379707 3.0205731 -0.4779962 1.4586208 10.149639 2.844358 -6.402229 -4.9341154 0.71117944 1.8592149 -3.819309 0.36966348 6.606226 2.348066 -3.6721942 -0.9903748 3.5512674 6.1785216 1.9819843 8.839371 0.31247413 -1.4291443 1.6089534 4.1412725 4.9099064 3.9951897 5.1386704 2.0160973 -1.5758004 1.3721908 1.904699 0.92111 2.028803 -5.0635085 1.0156747 -3.4075658 2.1752596 -1.544565 -3.130521 2.430866 6.0823126 -8.12304 3.9245563 -3.0776172 -0.81444263 -5.578887 5.534951 -3.4448497 -3.3041127 7.750257 -5.4795165 3.7713287 -13.675875 3.8459184 -6.173627 -0.59432644 -4.6460347 4.582552 3.5285003 1.1393845 -1.7777598 -4.595189 1.9266884 0.869783 8.512494 -1.7946723 -6.26723 -3.9964871 -2.2331789 -1.4937763 1.4654927 -1.4198738 -0.109672874 2.9858096 -0.6877964 -0.13851191 -3.8674655 9.092651 7.3698606 0.8274077 -1.8178504 1.6491544 3.3304646 -4.2641196 7.9241395 -2.5933383 -7.4278083 -5.194655 3.332287 -4.4683843 -3.50247 -3.3129797 1.7579634 1.2994716 4.9278555 -4.3030024 6.862035 -2.3483915 -4.756692 -1.9878572 0.7808589 2.4682505 -1.839245 10.157428 -1.5836263 0.84451723 5.959858 -4.2886333 -6.0868983 4.5895643 -1.7580382 0.8981731 5.948812 5.7840242 1.1590112 -3.3179283 5.889408 6.0391307 4.776636 0.9326401 4.318877 -0.9282498 3.1750715 -2.052127 2.7952166 0.56066096 1.7444257 2.3036604	(8Z,11Z,14Z)-heptadecatrienoic acid is a trienoic fatty acid that is heptadecenoic acid having three double bonds located at postions 8, 11 and 14 (the 8Z,11Z,14Z-geoisomer). It is a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid. It is a conjugate acid of an (8Z,11Z,14Z)-heptadecatrienoate.
11813424	-4.0822854 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.0062501 -1.3591614 14.638874 5.3996816 -0.9231515 -6.0234466 -12.200286 8.756712 6.3232236 -2.5095985 7.0222683 -10.966164 -29.286901 13.41009 -7.222479 -19.114212 -13.304019 -5.5901084 -10.705181 2.9260437 2.762328 7.3913894 2.3439796 -7.5101843 3.1977031 -2.203375 3.496923 10.744497 20.903564 0.062006533 -6.465282 12.074795 2.6240878 0.23919427 -13.3975935 4.866287 -2.452986 1.0451944 -3.6088533 -0.33702412 -1.2307552 8.393178 -0.94498104 25.743155 8.528451 -3.805977 12.496151 1.0733018 18.880363 0.6982917 -5.14397 12.360323 -4.4577813 -2.2638142 5.4925036 -8.74882 1.5324728 6.642248 -7.719478 0.08006227 5.531037 5.6654286 -1.273744 -9.572797 0.93728596 5.458817 -13.257963 5.241105 0.16478497 -8.437256 -20.86592 13.381434 -0.55451584 3.089849 -12.092164 -8.626249 -6.656742 3.8599687 6.7285895 -3.0060112 10.878834 2.4383729 9.429406 -4.029634 -1.9613472 -0.3249045 -0.6925771 4.315266 -2.3842952 -5.3922048 10.256591 3.9656644 0.72986823 -4.860983 11.875863 -1.7351129 -16.51478 -0.48805994 12.0031185 5.12654 -1.9021238 1.8946209 1.7145023 5.8472056 -9.546376 7.6069293 4.8524895 -2.53946 17.531158 -12.105053 -4.568654 6.762232 12.364366 9.582102 10.984679 4.100371 -13.258139 -4.7156377 7.8597374 -23.407621 19.976976 9.593919 -15.741707 9.862035 -0.2786036 5.4093857 -15.581991 20.227379 25.693577 5.2896395 6.0373793 -4.4490833 19.030933 16.914507 -9.890274 -0.34179822 4.348267 5.021043 25.96213 -8.456984 -9.700876 19.354746 -15.776575 2.3042502 10.404734 4.997123 -11.871935 5.2699647 0.0022070557 6.0942802 22.427917 11.383111 23.645147 -6.0285125 -22.11238 1.8272749 -10.332725 -0.6601865 6.812884 -3.0108464 33.591618 9.679065 -13.573998 -0.47701573 10.014899 14.312222 9.46001 -1.9652603 -4.0343785 0.6877921 15.077981 15.443545 -3.790257 -2.223236 -13.323674 2.4513218 -12.180429 0.18988459 0.81340647 -5.066168 3.2420392 -9.473843 4.2081285 -1.1483358 8.138586 6.557308 3.3301 8.088463 1.5212328 8.410178 2.3038886 1.3093188 2.7759278 2.7063072 1.3729846 -1.6827173 6.6733646 16.413021 6.094939 -0.8205463 -2.7360284 1.0356522 -0.16352391 9.397953 2.6766682 -3.0443761 -9.132294 -4.61398 -6.4605145 10.181457 -2.1823425 0.64345163 5.343805 -7.3780084 -2.6423876 -1.3240211 -0.7370986 11.628705 -4.955344 -11.80941 -11.588409 3.698904 5.5635366 5.5592947 0.24041916 3.015565 3.2119539 2.2214336 -3.4039211 1.4280181 12.574446 -1.1062231 -16.72876 -7.683119 -4.422964 -1.538351 -1.4862742 -2.676345 10.286442 3.217907 2.3554404 -8.365422 -3.1901045 -3.4748106 4.5452437 4.1329746 -8.202234 7.8581076 8.024249 10.222732 0.37195718 -17.405172 -7.5749545 5.34372 -9.22129 -7.083267 2.5432773 -1.3672324 2.1023624 -4.260202 8.572321 6.5475693 12.396719 -2.1797633 1.3537796 -0.11900788 1.3913435 1.2485521 18.026773 16.547596 -2.1063724 -7.9272633 8.640378 8.073144 -0.20254546 -3.493919 3.208713 0.88001144 11.631991 -10.799934 -7.411914 -5.171429 14.965666 4.538405 5.6419735 -7.677575 21.02873 -2.425822 4.4692984 -18.41702 -2.8933992 -4.8004227 9.729096 4.5285645	Alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc is an amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 3-position via an alpha-linkage and a galactosyl residue attached at the 4-position via a beta-linkage. It has a role as an epitope and an antigen. It is an amino trisaccharide and a glucosamine oligosaccharide.
86289862	0.21576269 3.058985 0.71179575 -4.2127724 0.5977929 -4.165168 -0.4794974 3.2111864 -2.685324 2.238225 1.6284411 -5.9787726 -1.2464272 -1.2757257 -0.79713315 -2.2081935 -0.64085114 1.4897966 -5.8253155 1.6201715 -3.9947748 -3.7565167 -0.5896938 -7.6284347 -1.6583477 3.3968806 1.2334691 4.7413597 -3.1247654 -3.7171388 0.3227213 -2.7630258 -0.7914971 4.057499 3.96173 4.007548 -2.7872963 7.800897 -1.8107554 4.378501 -2.6727843 -3.1631787 -0.31438762 -0.4522455 -6.0841947 0.6370633 -1.1696193 2.4709725 -0.20825973 5.343227 3.067212 2.4386232 2.8161104 2.69994 2.2860713 -3.1569362 1.6238542 0.41205913 0.5656773 -2.6133626 -0.5213381 -6.3943267 2.679388 6.329064 1.7643534 0.088540435 0.84094816 -0.6988903 0.9861445 -0.7782186 0.77634716 0.5540757 -2.7320292 3.387448 -1.8448762 -0.4061005 -0.8517984 3.7844694 0.91818774 1.257172 -4.3880963 -2.1625128 0.03352353 3.1716225 2.0477324 -1.7648298 1.9082794 2.5223043 6.7607217 -2.0834067 0.3601761 2.6223786 2.2217999 -0.08170131 0.60033673 0.0045449287 -0.2296719 -0.61680853 1.1327698 2.970892 3.0664382 2.2425725 -3.964371 -2.2326841 -3.4675992 2.0903625 -1.017781 2.7508504 1.3201641 4.540135 -3.2484775 1.7981161 -4.612514 -1.2885704 1.3153675 -1.8482527 -0.5617978 3.18511 2.308185 5.4844146 5.164495 2.7601187 -5.092346 -0.6678597 0.8678734 -5.796305 4.497194 6.280022 -1.7758086 2.1663542 6.0024323 -2.6932766 -3.2481158 2.3893242 4.2560415 -1.7069708 1.3501496 1.4407804 9.574598 -0.5301613 -4.8567624 0.30166543 0.12054561 3.7058866 6.951439 -8.378083 -3.035503 5.6731586 -4.17386 1.9192836 2.4661305 -0.8545009 -4.7457776 1.9795098 -2.2462642 2.572476 5.2695756 6.0020027 8.16741 -0.20207268 -6.285891 0.8251773 -2.7987926 -4.2243443 3.383946 -0.48007053 5.985647 3.9787745 -2.574579 3.8060977 1.7925171 4.9015265 0.98468804 0.10509867 -1.6778497 -0.17296125 8.123249 4.259318 -6.5125628 -7.6551967 0.7730039 -0.83333266 -4.294479 1.2053981 3.994532 2.5856657 -1.6528993 0.654445 3.5221303 4.66574 3.1963065 7.2188897 -1.4658251 0.35265562 -0.7802288 2.037028 1.7731875 3.4099822 2.6071548 0.18645692 -4.1092567 -0.60853577 2.2914574 3.5480378 1.3151335 -4.199089 0.58780897 -0.12717052 1.1874901 1.5597935 -0.27042407 0.33404303 1.798325 -4.575547 0.36249888 -1.0679371 -4.816064 -1.1058586 5.134818 -2.878462 -2.0121953 3.567557 -2.3736331 4.0410438 -9.923406 0.38209563 -3.110879 2.6998987 -3.3517404 3.8066 0.28017646 1.4081737 -3.0795217 -2.2792723 0.8393203 -0.33122954 5.992074 0.60405284 -3.4056528 -0.13140993 -0.22023247 -1.6415752 1.1095133 -1.522359 4.0496993 1.093595 0.19786532 -1.4717782 -3.1668139 2.7074556 4.9418216 0.398233 -1.0807854 2.189501 0.0941189 -2.1250029 4.475644 -4.4749846 -3.5086222 -1.4244176 0.5710302 -4.579955 0.25957468 -1.947847 2.5455253 0.69996417 2.1103752 -3.3398738 4.405229 -2.4231625 -2.293672 -1.1329145 0.6579888 1.702734 3.027316 5.9761286 -2.4762068 -3.3494995 2.2619154 -2.3554862 -3.8493114 -0.17326331 -0.07822235 -1.539493 5.3182836 0.11310118 0.3817187 0.14203916 4.052489 1.9992399 4.4230614 0.24810897 4.208845 -1.7138081 0.70420736 -6.529535 2.1934662 -0.30360046 3.8273027 3.879982	(3R)-3,11-dihydroxyundecanoic acid is a dihydroxy monocarboxylic acid that is 11-hydroxyundecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from an 11-hydroxyundecanoic acid.
91825728	2.9593325 8.172609 3.270963 -2.7384865 -3.6953144 -10.672434 -0.8272097 2.1543117 4.142402 3.4635224 4.5455356 -2.0241184 -4.3666496 2.2032695 0.36847228 -1.2859293 2.759385 -1.0319765 -11.005964 5.650932 -6.0827703 -10.510838 -7.7061057 -2.4056807 -5.7369666 2.8219895 1.8182312 4.7427173 -1.4806104 -4.605729 -0.2928035 -4.6480427 0.005009141 5.0529118 8.640816 2.0584614 -0.9331196 6.0021167 -2.1018374 1.5204608 -7.5536876 2.834378 1.9668751 -2.090076 -2.832447 2.0160978 1.3449236 1.9453502 -4.3353295 4.2609615 7.591875 -2.2791278 4.5893817 1.9675424 5.555502 1.9564377 -0.6445872 4.6514077 -3.556063 -1.80526 4.770166 -4.585088 1.2319274 6.904032 -1.6459868 -1.3830918 4.7115345 1.2861029 1.8965001 -3.4788873 0.26567668 3.384094 -6.8647227 0.13923158 0.4365263 -0.9171715 -6.0370264 4.645734 1.0659409 2.7649207 -3.79839 -5.9434357 -1.7474517 0.79325783 2.0614138 -3.3622057 5.5888915 3.137556 5.2490444 -0.27931324 0.31289762 -0.8373601 -0.76735425 0.09785877 -3.440655 3.7172956 5.982687 -0.23446852 -0.81468785 -1.3260033 6.294867 -0.45095485 -6.3595395 -2.39079 1.6668565 -0.37752396 -1.6765025 -0.6109152 1.3884321 4.3066297 -4.6589026 -0.67714703 1.4426281 0.32093388 10.799373 -1.7655745 -2.8700984 -0.71267414 5.777943 2.461613 4.637832 0.4592926 -9.788253 -1.0583751 3.830102 -8.038975 6.458577 8.110414 -3.7085314 4.959556 0.8331382 2.8071501 -9.173139 5.827592 11.291016 0.8463688 4.8473873 -0.97303355 10.476964 5.062557 -0.6672512 -1.5201339 -0.53895366 4.0797973 8.651915 -7.3455887 -2.379831 8.876003 -3.3645446 0.3345027 2.1689992 3.9503524 -7.2734604 -0.94625723 2.0000234 3.9596672 9.272361 6.713745 6.6674314 -2.5292282 -7.2628446 0.5421959 -5.126325 -2.0941038 1.140093 -4.221755 11.773791 1.8454213 -7.9799843 -0.00071932375 3.5703833 5.7060533 4.261442 -3.1034696 -2.382891 0.16407736 9.019635 7.286696 2.1842177 -1.472079 -3.701537 -0.27373293 -6.7393904 1.4750123 0.6835653 -0.8041615 0.9345759 -0.7678178 3.3515131 1.2961767 4.469805 6.730897 2.1017148 0.86005473 -1.6606314 3.3734238 5.672728 1.010842 -0.87605834 -0.4201374 -3.5001287 0.47016048 4.6751647 7.861843 3.56168 0.7930325 2.349084 -0.011122361 3.6435828 5.7600317 2.4954224 -1.7288421 -4.087329 -1.6254326 -0.21408756 1.2176425 -1.2099416 0.3386221 5.488472 0.63064027 -0.6810212 -1.5208781 -2.184233 5.6377416 -5.6755257 -5.676847 -2.3433964 2.5017493 -1.2479924 1.8562614 0.16799444 3.3279903 0.123903416 0.6135077 1.417808 -2.2103093 5.8266506 -1.0862666 -4.616241 -5.2782855 1.5144697 -0.08996007 -2.6147118 -1.7138267 6.6589546 -1.318609 -1.5263101 0.7024398 -0.6873777 -1.0763961 4.6578393 0.9633644 -1.9397427 3.2495892 1.9037449 3.4561963 1.4479885 -6.1114244 -0.9741447 1.1038955 -2.0994117 -2.1263425 2.155385 -0.31253663 2.1644657 -2.6396646 2.4816468 -0.25042427 4.821284 -3.4172065 1.3857169 2.707549 0.65082234 0.18773262 8.193669 7.0868173 1.1697686 -5.0927606 0.105682045 2.6257353 1.0534058 -2.425669 -2.0603623 0.195052 4.894777 -5.2185655 -3.7548976 -1.5946676 4.5979705 1.2157823 6.391937 -4.257292 9.802899 -3.3602664 -0.61592114 -7.948903 -2.6759744 -1.0310168 6.112663 4.71803	3-deoxy-alpha-D-manno-2-octulosonate-8-phosphate(3-) is a carbohydrate acid anion obtained by deprotonation of the carboxy and phospho groups of 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate.
14105790	8.426747 4.222938 -1.7117476 -2.0272748 -6.6235137 -0.562575 -5.133215 -2.7715232 3.677105 10.112677 14.108951 -10.005248 -4.108154 16.269346 3.8440976 -0.6602443 18.620256 -2.742145 -9.826687 4.5132976 -3.369522 -14.946686 -10.382005 4.6345243 -11.028463 4.250861 -2.5496917 18.668402 -0.44348395 -10.14013 4.703024 3.3136125 -3.2361548 7.177642 14.748004 -1.3562379 -1.5111398 5.6807613 -6.7037945 -0.9861821 -8.171922 6.59976 19.532522 -6.220399 -2.7873523 -1.9746127 1.0526841 -2.0360231 -2.6537948 4.01266 6.5153146 -8.715114 4.8048553 0.3472656 1.1237087 14.175143 -1.7657555 11.321261 -1.6876607 0.21714507 10.546905 -9.521606 -4.512569 18.76178 -5.417768 -5.7486134 4.0425544 5.7701364 3.3932815 -5.185731 -9.678084 -2.6365721 -9.603894 -3.2945051 8.614722 -5.2852855 2.6542668 15.239587 5.5784073 6.7070613 -4.054549 -1.688246 -0.58822954 11.315493 3.2646332 -6.341654 3.6628356 -9.1254 15.290232 -4.7830205 6.712304 -1.6736056 -7.592068 3.2454262 -1.2735275 8.851697 -2.029479 6.429169 -6.6443167 -4.199791 1.2688597 -16.25323 -6.5672417 3.6414142 6.6892943 9.3680935 -8.757202 -14.308371 -5.874862 11.554298 -10.4859705 8.902516 3.4858887 -2.6100948 10.430036 -7.132452 0.122270346 -4.5860085 7.1537766 11.864415 3.3157518 7.4727893 -4.190827 -3.2449138 13.934839 -14.944122 12.528487 2.1070952 -3.3765092 11.024874 0.1618242 1.4096489 -13.366138 2.7137542 10.590422 6.346575 5.2000327 4.757377 12.631148 9.838226 -8.0163 -0.800007 1.9840953 6.750555 -0.87751824 -8.148234 -9.995482 6.5726504 -4.196536 -2.660695 -9.616081 -2.3325326 -9.226826 4.6033335 8.143596 -3.5192528 4.8383465 5.5962977 9.832418 -6.398468 -4.4831767 3.8790896 -8.132469 -4.04214 -15.915462 2.4430773 11.727185 3.8443973 -7.7702103 -6.541169 2.8373928 8.7382555 -1.1151205 1.5641135 -5.9294925 -4.253428 -4.5649323 8.904484 -2.007117 3.6866255 -8.418613 5.9780393 -10.20837 -0.33749822 7.087005 -0.11766588 -7.775426 3.879142 2.5847692 1.3811324 9.161492 5.751836 5.6535454 -9.435442 7.3298736 0.5863828 9.968007 -3.6329033 2.426712 4.5928183 3.9909148 5.5495567 6.018248 12.454693 5.0583467 6.1400747 8.636738 -1.2370689 3.407908 6.2340364 1.1646423 -3.1782818 -8.43513 -10.628648 4.284426 1.358665 2.4526548 -4.100649 0.94159627 5.47852 8.364683 -7.7093234 -7.471544 -2.4522552 0.54543734 -13.096288 -3.2334857 2.0313919 1.6236995 9.885724 -2.2797801 -0.27305782 6.2270856 -5.5374827 2.7296941 4.2068396 4.3831105 -1.0020359 -3.8448973 -15.754801 -7.098177 -0.33020088 -9.334808 3.042497 -9.929701 -3.573388 -0.9529519 10.296155 -5.756762 -8.354634 2.2770114 2.2810001 -2.9069612 1.7825354 0.6100492 12.734799 7.2664227 -5.330056 3.7046485 -2.1232936 -12.132303 3.7947812 -9.465333 -0.26832697 -6.528718 -7.0980396 2.9865856 -1.8477037 7.9360437 -3.3128104 1.2304362 -3.305165 -4.2454243 14.08628 8.233017 -1.6071491 -3.1932533 3.515114 -5.0318737 -8.679018 -16.657099 -4.8573327 -0.820961 2.4114459 -1.2767626 -7.5360923 -17.288828 1.1422215 14.365991 6.3296623 6.5912366 -2.881979 16.888157 6.0912137 -7.501532 -17.34605 0.92016304 -5.1986194 1.1586086 9.379452	Friedelin-3,4-lactone is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It is a terpene lactone, a pentacyclic triterpenoid and an epsilon-lactone. It derives from a friedelin.
9898635	-0.7549317 21.893044 10.506019 -16.767717 0.38606313 -42.215675 -2.8456225 7.9578476 7.1480694 13.255021 13.08109 -21.082722 -12.610145 2.383947 4.8521075 -9.25675 7.4553304 -4.821284 -55.22063 19.460789 -20.39509 -35.573048 -19.739933 -31.359459 -17.883224 17.832573 9.629371 25.41593 -7.961597 -21.688667 8.186134 -16.23085 1.0327748 26.509981 38.842106 13.43387 -17.43597 40.571793 -2.3719609 13.10623 -21.903706 -7.176566 -0.79739344 -2.639939 -22.784668 -0.5417831 -6.452263 19.2816 -7.2661023 45.540348 26.614086 2.352781 26.92286 14.301297 31.726826 -9.581178 -0.7391721 19.609573 -4.466499 -11.317997 7.103783 -32.04233 7.298587 34.506866 -2.0327168 -0.020228736 10.957507 2.8242393 4.71665 -15.4206705 0.811105 5.345479 -28.155613 14.63286 -4.9127927 -7.930419 -29.870504 27.603153 2.723588 9.115753 -30.415506 -16.434814 -6.979385 19.22246 15.445728 -8.778754 19.704538 10.689112 36.842674 -13.601807 3.443756 9.16027 8.228851 6.0319433 -1.932432 -3.1801014 16.202108 3.8787293 4.3893466 6.220026 27.288076 5.522125 -32.13163 -5.5414248 1.0254999 12.947022 -4.4580526 7.263417 7.535782 26.552166 -21.465322 15.621478 -10.308926 -6.3822713 28.364439 -18.048054 -13.161997 18.672455 28.133984 30.246315 32.679 13.649946 -30.57787 -6.425868 22.073679 -55.59938 38.854073 36.16729 -18.81513 24.978802 19.393612 -0.32080483 -32.574898 35.741028 48.259926 -1.1431172 12.912415 -1.3032037 54.622593 20.986107 -23.903778 0.23761404 7.358964 18.819519 55.222466 -44.364178 -21.350395 46.198875 -33.51632 4.461669 15.510251 8.349113 -30.06845 13.455231 -5.398911 14.345048 40.788837 36.50876 58.21371 -9.954567 -48.0944 3.1558626 -25.394085 -14.593244 21.86304 -2.6628873 56.593433 26.978172 -28.164852 13.621391 18.546082 34.54152 12.877294 -4.405649 -11.899833 -0.015142962 52.44505 35.829033 -28.985641 -28.658237 -14.976183 4.447451 -27.283546 7.8465557 16.237787 5.182831 -0.4457714 -10.474356 18.044289 15.611745 18.229029 31.439978 0.97695833 6.097209 2.6275427 15.596411 9.3968115 14.400102 14.82684 5.287083 -9.611674 -1.8222728 15.654076 28.141144 12.918457 -15.441654 0.57623553 -0.8005045 1.184062 13.12991 -0.1287888 -6.103083 -2.537597 -20.857376 -5.1972857 13.895527 -17.40304 -5.1000776 24.6551 -14.342466 -7.6206055 12.261769 -11.616922 26.007683 -41.644802 -9.993772 -25.273273 10.263639 -7.728947 25.632145 0.49240476 7.978961 -6.833289 -7.291587 1.8377476 0.3285891 34.047943 0.8893112 -34.26158 -12.9061165 -3.8334491 -6.3623676 5.443251 -10.428094 21.933163 8.500856 3.7603953 -15.821659 -13.5906315 12.002956 19.42231 5.0655413 -11.027298 15.142186 12.0041895 5.097145 13.455773 -34.279247 -21.289658 -1.2925144 -6.9096727 -22.101389 2.2967155 -9.596031 13.246211 -7.020437 15.111726 -0.3592332 32.96172 -13.536851 -5.834769 -4.6082892 0.6276339 6.774659 28.150759 43.132954 -11.52212 -16.993773 23.515419 4.173799 -9.963503 -1.805778 0.58124524 -0.43756238 33.738388 -6.9246073 -8.81465 -4.7428236 32.12957 14.369815 27.138597 -10.03007 43.24106 -7.0533953 10.948324 -41.276463 2.4753163 -7.1182857 23.237717 16.65515	Ganglioside GM2 (18:0) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octadecanoyl. A constituent of natural ganglioside GM2. It has a role as an antigen. It is a N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine and a sialotriaosylceramide. It is a conjugate acid of a ganglioside GM2 (18:0) (1-).
10009623	6.904634 17.399479 -6.2886105 -2.7946033 -5.185253 -16.18524 -23.20157 0.25299713 1.5211596 11.089485 8.769555 -10.986562 -2.660579 23.78304 3.3738272 4.644652 16.284082 4.3403864 -11.52499 12.947832 -6.332631 -2.4751854 -17.449219 -9.493608 -8.945577 -0.370924 0.7970472 23.04568 -5.1091075 -8.079684 1.6831603 -5.520751 0.9024204 8.489295 10.622517 -1.6217668 2.4115214 7.0793724 -9.662631 -3.9822092 -9.772912 6.5854926 19.312637 1.3522227 -2.102332 -11.04962 8.942405 -6.892665 -3.7899485 -0.13989924 13.855138 -11.759365 7.6823907 -1.5215995 -4.639621 0.5957763 -6.645309 1.9406983 -9.100008 -2.443721 6.0761857 -4.1191216 -12.334539 17.164587 -2.1362767 -4.647072 -2.8310328 5.851606 -2.0173407 -0.56929696 -4.882125 5.4928646 0.17832011 -0.22919461 6.0112443 -9.118296 -9.5648 20.641207 15.428944 15.107202 1.6005702 -5.977431 3.933856 13.790566 -2.5454636 -10.726497 9.269717 -7.4405117 25.091766 -13.313011 1.0987339 -4.9552903 -2.0969636 1.4939843 -10.593911 8.682779 -5.5661607 -0.52353776 -13.923213 -2.732048 -1.5515611 -11.949826 -17.09769 1.8844842 13.812648 7.1088595 -1.4789757 -14.964932 -8.191442 13.606021 -2.7927353 -2.580483 2.1118367 -5.975671 22.530746 -12.017012 -1.175705 3.9700732 11.448058 11.090412 2.0600193 0.5206854 -11.54744 0.15698686 19.270376 -20.882305 18.567244 11.180167 -1.700057 11.246646 7.1116605 -0.099431075 -20.321123 8.69321 22.78618 7.325553 8.310346 0.8904267 6.431854 15.159999 -5.519721 1.868511 7.4049006 4.467848 13.920177 -3.6112788 -10.985658 14.834246 -8.35609 4.1734376 9.898555 -5.836277 -16.894003 -0.5756148 2.7271955 -2.3911686 8.727713 6.7711926 8.559657 -7.7902546 -14.059502 -0.5497594 -18.287512 -4.0372324 -8.991923 -8.033109 27.211481 7.075033 -14.312835 -8.635746 -2.7597437 -0.8699268 14.674578 -0.61254823 1.4713126 -4.0226855 2.0480597 12.945832 -7.8021216 13.107865 3.4190931 6.3967667 -14.112681 -8.263768 7.487355 -7.347136 -6.9396753 5.4238663 -2.4593666 3.4427068 17.802483 -0.70031375 3.6091223 -4.6279407 -4.2820516 6.3658953 9.107102 -3.4560616 4.005562 8.948578 13.040183 -11.776073 3.8461864 7.5864964 14.31753 8.2848015 8.06488 -11.372779 7.774941 10.2043295 5.7111588 3.9618788 -1.8158381 -1.0404698 2.6832023 5.461851 1.7863348 -3.6386788 -5.9551935 -5.9351845 12.664385 -22.510857 -5.5511827 -6.4574757 -11.128814 -11.649065 2.0994127 -8.1011 2.423062 -0.5807473 8.283495 7.5615067 13.525712 -0.029059354 0.55493975 3.4020953 -1.9038908 4.1895337 -3.8027172 -7.4439893 -7.111598 -18.61386 -15.305513 3.721327 -6.609697 -5.0535536 5.4939647 6.8651457 -6.76666 -4.8885345 11.977673 14.987593 3.5716987 -3.0237494 -2.9006658 5.390699 7.9084225 -12.051177 -3.1609123 -6.7576027 -6.93497 -3.8482406 -12.637623 -0.014800705 -17.311796 -8.669383 -1.8785336 0.08968487 5.065634 5.4157662 2.5167625 -6.0154805 -5.071667 18.893028 21.043543 -4.9705086 2.904007 2.4237735 -10.612746 -9.6577015 -21.315279 -9.589237 -11.321883 8.093326 3.7993689 -13.473034 -9.489458 -0.9326461 11.388484 2.7085752 -0.57962936 -0.7821363 26.425524 -1.2614604 5.582234 -15.917709 7.224977 -5.3048277 2.441448 12.877025	Strychnogucine B is a bisindole alkaloid with a strychnine substructure isolated from the roots of Strychnos icaja and has been shown to exhibit antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a bisindole alkaloid, a primary alcohol and a ring assembly.
736234	-1.1198695 3.2967203 -0.6275687 -3.044868 0.258846 -5.163144 -3.752135 0.6449765 -3.267085 1.1399066 3.6721008 -3.6847687 0.87572086 2.5625618 0.54308647 -1.6790792 0.3169189 0.043848827 -5.6125255 3.5340357 -2.9392357 -0.9025028 -0.5066041 -3.2520208 -0.5051024 -0.9351595 -0.7648022 2.9080918 -1.2438017 -3.085129 -0.36977866 -1.4949967 0.7585918 1.3255558 0.265026 1.9799415 0.37275472 1.7480358 1.0877885 1.6385024 -1.5886846 1.4430397 0.75340945 -1.9754913 -2.9269538 -2.5443416 1.8977205 -1.151299 -1.0019636 2.232268 3.826671 0.34998465 0.250384 1.480331 -0.61384666 -0.7155182 -0.07301473 -2.9895198 -2.8665323 -0.7039052 -2.004052 -1.1021034 1.0459255 3.4361625 -1.4991653 2.4403853 -0.36528745 0.4179503 -0.15921324 2.2070227 -0.95025074 2.9494004 -2.5287952 0.8394013 -1.5710479 -0.33969703 -2.192711 3.2536242 0.63396704 5.0537586 -1.2247564 -1.5633178 0.562487 1.1764042 0.15045376 -1.4433125 1.3171965 -1.0366583 3.8741183 -0.28025705 -0.85358816 -2.02198 -0.42952734 1.5421633 0.0932662 0.9494505 -0.13213244 0.20603694 -3.3582683 -0.48942736 0.015635196 -0.5398929 -1.9338403 -2.5520327 1.0496385 0.18039766 1.1786052 -3.4348972 0.20651925 1.0196023 -0.77771413 -3.7073634 -4.2873697 -0.5400065 2.3805795 -1.4175948 3.1944227 1.2557566 0.9003801 1.4896202 0.44997364 -0.14541839 -3.5171175 -0.1284754 3.9919472 -4.2754407 2.9134464 3.352552 1.4598995 -0.67012864 4.959432 0.5758503 -3.8888588 2.762236 2.844665 1.0408232 -2.0318406 -1.7458327 2.11547 1.1476518 -1.3049631 0.4094763 -0.38184863 1.943737 6.9200587 -4.9311676 -0.847048 1.6049045 -3.388437 1.775858 4.974636 -2.5727017 -6.1936417 1.986722 -1.1890666 1.2254616 2.044499 1.25908 2.0310342 -4.020049 -2.5810559 -0.30806452 -1.5652179 -2.7971165 2.4091136 -2.625907 7.661876 2.7553685 -2.191154 -0.8580559 -0.188733 0.8996148 2.4718266 0.63237 1.5563608 -2.8416393 5.5163946 1.1097671 -5.098937 -4.1432214 5.194711 -0.13440263 -3.3347301 -0.3136425 3.5224836 1.3714539 -4.6867414 1.574891 0.25718057 1.0678047 3.9874797 0.47917348 0.6294451 -3.890539 -2.5887294 -0.69205695 2.0837522 0.82386076 0.3314403 -0.7767432 -1.443797 -4.259669 0.9850011 1.6709812 0.941606 0.07051242 1.7519062 0.18210106 3.827597 2.6221156 -0.05802063 2.614476 0.37276828 0.3051859 1.6492275 1.485778 -3.2958224 1.7931391 1.3931543 -0.9906286 0.8087622 -2.884676 -2.6815236 -0.06980881 -6.1822524 0.9216297 1.8445618 -0.3981902 -1.9939607 0.07381474 1.5477481 5.742225 -0.6943473 -2.2451293 -0.14725837 1.0350337 -0.65817434 -0.46959308 0.24149424 -0.52136797 0.3855588 -1.1505952 -0.617571 -0.36584777 -0.8298399 -2.6398683 0.25599837 -1.1202339 -3.3283086 1.268671 0.8056695 3.2192674 0.9786431 -0.9475006 -1.8553829 1.133244 2.1614122 -3.1005776 0.738427 -1.768616 -1.1254678 -2.1475682 -2.5552027 1.155138 -0.6741061 -0.74861884 -0.5187144 1.224574 1.3450105 1.4522527 -0.43814194 -1.4211092 1.7873173 3.8561423 5.5837226 -2.7765973 1.5294063 2.3397496 -0.17921445 -0.9194829 -5.0328326 -3.8530273 -3.7989674 4.285979 3.6920943 -1.0548222 3.810954 -0.1657171 2.6822102 -1.4541925 3.748881 0.70891845 3.7058163 -2.3921685 0.27543035 -3.4200318 0.60271156 0.52757263 0.14139001 3.5233808	Methyl L-phenylalaninate is an alpha-amino acid ester that is the methyl ester of L-phenylalanine. It is an alpha-amino acid ester and a L-phenylalanine derivative.
91591	-1.2455136 2.0750363 -1.7831632 -1.1235286 1.7952722 -3.5656493 -4.3839035 0.6759644 -1.0434632 0.12928523 2.8913214 -3.4260921 0.59023035 3.053406 1.998654 0.6748361 1.424212 0.11082409 -6.647924 2.032326 -2.1961117 -2.3542423 0.6832952 -2.6683462 1.0549009 0.110397324 -1.3700886 3.165698 -0.61885697 -2.0653508 -0.7576049 -0.984506 2.821364 2.77167 0.04495047 2.7120132 0.4591291 0.8660563 1.0573015 -0.99985325 -1.981396 -0.02015695 0.74466985 -2.6552114 -0.9214579 -1.0176218 3.657587 -2.8359938 0.09303622 2.4326615 2.1729786 0.45708907 2.3211865 1.0473797 -1.0116165 1.2007595 -2.8544078 -2.0966978 -2.413509 -0.8864242 -0.68165237 -0.13033752 0.20872396 0.8123182 -1.0376322 -0.07746704 0.62139153 1.8083103 -2.0965462 2.575252 1.8734537 1.1505041 -0.18772179 -0.32309097 -1.1796381 -1.1218038 -1.1325498 3.035409 4.2753706 3.9525526 1.5816419 -2.203285 -0.26739782 -0.30155337 -0.46037894 -0.7256006 -0.045142114 0.06444578 4.048286 -0.8949074 -0.859963 -3.4569747 -0.06587306 0.8473626 0.72971714 1.3440099 -0.588131 0.26864904 -3.7421193 0.028189082 0.3346365 -2.1530564 -3.218497 -0.6923492 1.7463822 0.41661024 0.39178503 -1.3284723 1.179038 -0.3105814 -2.0188568 -2.3318744 -1.3877434 -1.286361 3.6479347 -1.4762539 1.948912 0.19807696 0.010351777 2.489136 1.2531867 -2.1604526 -3.0774107 -0.9993686 2.7675161 -1.7294636 2.1711245 2.013328 -0.8163168 0.68431807 1.8151915 -0.17807172 -3.62004 1.111533 3.8439083 2.296855 -1.1388996 -1.3711817 1.5439204 2.039071 -0.033004608 -0.7270622 0.1149478 0.67258954 4.1970015 -3.515897 -1.5545382 1.6450548 -3.3464942 0.11524786 4.304279 -1.7530798 -4.830786 0.41464412 -0.9012433 1.1705126 3.3037643 -0.09234685 -1.149537 -2.8675835 0.13030267 -1.0580621 -1.9542893 -1.1832999 2.977104 -2.166349 6.289016 2.2806191 -0.9112873 -1.9057744 -0.97141784 -0.5635387 3.7707038 -1.3034736 2.3239326 -1.4615548 1.8681611 -1.185523 -1.7746239 0.65628976 2.7152805 -0.70040226 -2.8430793 -2.4578855 2.9342494 0.16157977 -3.2973876 0.9599058 -0.30457008 0.4984606 4.6512704 -0.30759138 -0.20343809 -0.40015766 -3.4453545 -0.22403216 1.2350152 -1.8743021 -0.7861699 -1.8880373 1.1189545 -4.904667 1.6871867 0.58046687 0.30774277 0.17085469 -0.21324724 -1.4815786 3.0853956 0.6225916 -1.8266681 4.324444 0.9514272 1.0168662 2.2840056 0.5358159 -1.1147244 1.773293 -0.9956162 -1.748082 1.9180679 -5.5431514 -2.8831816 -0.504539 -2.8119245 -0.44639605 2.4002657 -3.3866527 1.1754754 -2.3311636 2.2176983 4.802438 1.2063661 -0.49169892 -1.4975301 0.7383918 0.20419173 0.34983552 0.5900474 -0.108784154 0.33153263 -2.702723 -1.1352088 1.899513 -0.8489756 -1.4693208 2.195806 -0.12281184 -1.1966423 0.98524386 0.8111538 2.6128607 1.3761921 -0.09414432 -1.9302217 -0.030391827 1.2689328 -2.1808429 0.50708526 -2.935627 0.014951564 -0.92791784 -2.192255 2.3582087 -2.7515604 -0.955611 -0.3033896 1.1804556 0.19677712 2.740304 1.2741057 -0.8208459 0.45540348 3.757492 4.3521256 -2.5865564 2.3713617 2.788481 -0.12780917 -0.09008576 -3.2398152 -3.7138476 -1.2185402 2.7421134 1.3080047 -1.3174641 2.231763 -0.61533284 1.3292835 -1.2052379 0.74194765 1.0602168 1.7330799 -1.5736567 1.6025176 -1.1959933 1.3811603 0.7615467 -0.12755148 0.6205427	2-amino-5-chlorophenol is phenol carrying amino and chloro substituents at positions 2 and 5 respectively. It is part of the degradation pathway of 4-chloronitrobenzene, CHEBI:34399. It is a member of phenols, a primary amino compound and a member of monochlorobenzenes.
9913968	-1.5752172 9.058973 0.120000884 -4.2009654 0.6047027 -18.359173 -5.9984655 5.534452 2.7213092 3.2953823 5.422375 -10.274376 -3.1640441 10.627918 6.4229174 -3.6644018 6.9220543 -1.5308456 -21.549301 9.304668 -6.897787 -11.529895 -4.8055415 -10.349083 -2.613719 0.42310622 -0.20641872 10.091864 -3.2168443 -7.5011854 -0.9930591 -0.994707 5.6562185 6.7431974 7.794722 4.803652 -1.0059805 8.709501 1.8770016 1.3410468 -7.2689886 5.511729 0.1524517 -6.211175 -1.3978631 -2.5215418 6.926817 -0.62054086 -1.0346731 13.51296 10.726191 0.43370262 7.03029 5.6051593 4.8189144 0.6202123 -5.8647027 -3.1570737 -5.2137585 -0.47028923 -0.4821362 -4.7855277 -2.638217 3.7172055 -4.7742634 2.7739131 2.2817707 2.9006991 -0.30428815 1.2505176 2.8547828 2.9300642 -4.920261 4.4062667 -2.2011948 -6.425025 -14.231642 14.339986 6.298558 9.183545 -2.1927865 -9.144074 -1.3765252 1.646752 2.6555598 -1.5851597 3.2075856 1.0259061 11.57625 -6.6624975 -2.303072 -7.8360558 -0.59066564 2.8779826 1.2945939 -2.2346494 5.679164 -0.37167293 -5.0350566 -1.3063036 0.5255884 -6.5598965 -12.517454 -3.5652435 7.485107 2.8866627 -0.22422956 -6.007932 2.8321953 2.9552438 -6.233743 -0.65470177 -3.6858737 -2.4196823 12.833371 -7.6947317 1.2981558 2.4289596 6.6581683 10.6232195 7.6344934 -0.4444934 -10.282799 -4.7863016 10.357132 -15.837839 12.01898 10.921338 -6.7869887 5.434589 5.3031125 2.7070894 -11.126452 8.022701 19.156702 7.4143333 0.054140463 -5.4312205 9.4262085 12.527781 -5.578778 -1.4127696 -0.5768488 7.580743 20.804043 -11.340671 -4.6270027 7.5996666 -11.09138 2.295258 14.4527645 -2.8587122 -17.055656 2.9288177 -3.6736495 4.501792 13.454781 5.3977165 10.546564 -10.990983 -11.344713 0.85584736 -6.218796 -5.0912175 10.107178 -4.857403 24.072931 8.265721 -8.139634 -3.1798146 3.9260278 5.6745706 10.671846 -2.3610237 1.0014544 -1.4928806 11.339711 5.5748057 -6.762456 1.3251234 2.9916403 -1.4495442 -13.898817 -2.1696038 4.918752 -1.0499388 -5.8317914 -0.24607474 -1.0669909 -0.16617516 11.152547 0.98973423 2.4674056 2.4108922 -6.363424 0.024550013 7.1009326 1.5875984 -1.4705416 -1.4022238 -2.272162 -10.51359 3.3439734 9.211427 1.7649355 0.46230507 -1.2568349 -0.86939204 6.1706977 6.608109 -0.7695718 5.611735 -1.1522577 -1.7415421 4.6977167 5.5866504 -4.351408 1.4249882 2.596795 -6.2619824 0.4190185 -7.593802 -9.089048 1.3730912 -9.527819 -3.0280995 3.7247133 0.042700388 2.9611816 -2.9896924 3.7987237 10.500954 3.2300177 -3.423603 -5.89432 0.16558439 4.660506 0.74184626 -5.972599 -4.974617 -0.51819736 -6.899919 -6.3538413 0.6481468 4.10718 -3.87488 4.9282947 -2.9116616 -6.4422884 0.7310139 5.0099783 7.1657133 -0.38089576 0.5461988 -1.5721244 3.4678543 4.9104276 -11.243517 -1.8126926 -6.9414735 -3.884732 -8.330219 -3.8385937 4.647902 -7.0151114 -2.1042833 0.43172777 1.6309228 3.1860304 3.5790944 2.6462278 -0.9412585 2.3789616 10.905912 17.485632 4.4573946 1.6339629 0.59489864 3.0025332 1.5426795 -8.4177685 -9.180254 -3.1867247 6.769284 7.361159 -7.314636 2.5470982 -3.8432086 12.821773 2.6037223 4.791531 -1.1852149 16.002281 -2.9913986 4.543455 -11.278383 2.4126992 -3.4166195 5.532355 8.253151	Malonyldaidzin is a glycosyloxyisoflavone that is daidzein substituted by a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a glycosyloxyisoflavone, a malonate ester and a monosaccharide derivative. It derives from a daidzein 7-O-beta-D-glucoside.
71728379	7.4780865 13.760034 6.3696113 -13.385888 2.802607 -11.065556 -7.8930087 10.733286 -10.022677 10.379298 17.573576 -12.607013 5.518404 -3.8233588 -1.2889667 -9.1636715 1.791 13.395606 -20.061737 0.50604826 -9.283012 -5.6305594 -0.95933664 -22.328568 -8.606424 12.653134 0.92652434 20.277008 -12.596226 -12.204116 0.73744583 -11.104749 -5.2023206 10.690617 19.840652 11.5681925 -5.882278 25.514776 -2.9233875 10.991695 -3.270189 -17.624014 -3.572567 -8.143627 -19.973764 2.645156 -1.2261409 6.146353 -4.068908 10.245724 18.493887 7.0687757 14.261241 10.883343 10.008765 -15.586912 0.8164076 -2.6525478 -2.310313 -7.7896237 -1.3045177 -19.867117 1.4991947 24.67363 9.586802 2.6529572 1.8007965 -4.519896 12.252221 -7.2649837 1.974998 -0.9219522 -11.514364 9.734913 -4.6714897 4.0959034 -7.4310136 14.378478 5.419103 5.3906155 -11.982653 -2.6034632 1.5768169 14.082062 2.7896245 -0.74371153 7.3841686 7.5977716 24.54339 -13.269115 4.613506 10.706617 13.872897 -3.992273 -4.133175 -2.403591 6.226047 -1.3175309 11.5717745 11.194939 11.314052 9.091785 -10.769597 -2.679448 -18.524824 8.318873 4.0071254 -2.2118654 8.684531 18.834991 -10.542736 5.6544385 -19.344656 -3.2064617 3.5436199 3.3877394 -8.486216 6.8537545 13.584177 16.713173 26.552464 4.1051383 -9.440226 -0.76327306 12.132618 -35.375633 18.942928 25.12442 0.15581049 18.35802 22.463558 -13.420513 -9.211799 9.620075 16.684082 -5.0973287 9.245053 5.058194 27.124218 4.8323913 -10.782248 0.9122734 1.0443116 9.837773 22.0393 -30.968163 -6.28108 24.193165 -18.870066 1.8657378 5.0064616 1.6161854 -17.72799 2.9942896 -7.6328764 7.644775 10.503097 22.231325 31.165293 -4.2664266 -23.011444 6.8145666 -11.268024 -13.736459 17.170662 -0.7213966 11.252419 19.07544 -13.73884 15.394517 10.203254 18.205252 -2.1875849 2.204956 -4.3882613 -1.8032908 28.389174 9.227399 -18.193916 -21.55716 2.1046746 4.76095 -9.05591 1.2073333 13.364243 7.8822384 -3.8914342 0.7512499 10.416923 15.416387 4.172456 28.32872 -2.8669822 -2.0436294 -1.2247577 4.2508636 6.2286196 11.859421 8.579763 4.979416 -14.24041 -0.8007196 7.866963 7.49662 5.6662855 -11.045044 1.4646432 -1.2518716 2.75611 3.5256488 -10.443888 -1.0614723 9.832119 -18.816729 0.02316618 -3.299146 -8.157544 -5.466275 20.622313 -6.112907 -7.5696545 14.616234 -12.048286 10.009788 -35.127373 4.4518294 -12.362225 -0.6409236 -11.53914 12.1451845 4.2361016 6.3875084 -8.373943 -11.265552 4.3993573 1.1813927 25.446545 -2.978736 -11.052415 -2.3431697 -0.7064443 -2.8413422 6.3233604 -7.3819237 6.198528 6.2254386 1.0893468 -2.222141 -7.224736 19.284208 13.381886 -1.0878333 -0.7581125 1.9229717 5.5774207 -6.217522 13.754122 -16.450647 -12.661909 -8.426339 6.8692966 -10.4102335 -1.7943065 -9.754642 13.420121 -0.20038864 3.276083 -9.433597 15.782757 -7.2588296 -10.420705 -4.557856 4.616882 2.2290096 4.3224783 25.247612 -5.6449647 -9.9279995 14.273542 -6.838046 -7.8923035 0.3953164 -10.347423 -3.304859 18.237318 9.318556 3.8560753 -8.24655 13.14429 11.2127495 15.86643 4.956954 12.139847 -3.3266244 10.635416 -10.7597685 6.195936 1.2049897 6.101583 9.591408	1-oleoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 36:3 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-linoleoyl-sn-glycerol-3-phosphoethanolamine. It is a tautomer of a 1-oleoyl-2-linoleyl-sn-glycero-3-phosphoethanolamine.
51	-0.398327 2.22733 -0.53811073 -1.440335 -2.1614783 -3.6711183 0.139952 1.9641937 -1.0893645 1.5718788 -0.06396267 -2.6494944 0.44069582 -1.65112 -0.73541725 -2.245033 1.7058717 0.068776086 -3.564882 1.7933905 -1.2204095 -3.4269383 -0.9925272 -3.851246 -0.9812556 1.0957427 1.7700455 2.2586477 -1.8949825 -3.7539625 -2.0369978 -1.6670746 1.4341149 3.6081555 0.7805015 2.7844574 -0.21822605 3.3197773 1.1163317 4.8479424 -2.1881618 1.4019982 0.57012326 -0.573785 -4.08433 1.1757414 -0.15046279 1.0930233 -1.8157763 1.6827734 2.5430818 1.0278455 1.015842 3.0154297 1.9403692 0.77420396 0.24221723 -0.5005213 0.61662 -0.9120184 0.667173 -2.7193918 1.1123005 2.2215438 -2.8618708 1.2094318 1.9001166 0.5698713 1.7177764 0.5720465 2.4092503 3.2215552 -2.9871318 -0.06484617 -1.1197472 -2.292445 -2.5723383 -0.14605907 0.67513686 1.740047 -1.9044204 -3.5365274 -0.74068993 1.9022366 1.7446054 -1.7672267 -1.3517917 2.2322137 1.0369898 -0.42253992 -0.38792986 1.2159246 1.0051423 2.8683093 -0.42868924 0.35055733 1.4551783 -1.9007323 -1.7459557 -1.0976737 1.1428173 -0.70040596 -2.758848 -2.4360871 -1.560025 -0.1693317 -2.1316607 -0.41608924 0.18091668 2.1936126 -0.10252628 -0.39336616 -2.9769602 -0.5021914 -0.17322326 -0.31650534 1.6132371 2.4309916 0.24825925 2.5113776 0.4050387 0.06256446 -1.5451231 -1.3706667 -0.20321408 -1.4976336 3.2519653 3.1795018 -0.9846443 1.1773949 2.443242 0.27724525 -3.1296005 1.2825828 2.9976728 0.3782217 -0.09830335 0.41929635 6.856775 1.0164703 -0.7882056 0.05737861 -0.6174993 3.2812588 4.0821085 -5.509586 -2.071601 2.1485004 -1.1593996 1.5161632 0.49782395 -0.8400718 -3.792065 0.1793925 0.67442906 0.97371304 4.7639046 2.4778695 4.241365 -1.0045252 -5.953259 1.1341333 -0.55893314 -2.03285 0.3660466 -2.9939482 5.030754 2.5851116 -3.1048672 0.90184844 0.4838153 1.5425401 2.0506968 0.659641 -0.16991517 -0.16341037 4.8492637 3.4801128 -2.1148505 -2.9890552 2.5249217 -2.0399504 -3.8971143 1.4425616 2.3439648 1.2711987 -3.207237 0.6126315 0.42703417 1.3337178 3.503064 3.1662476 1.9213824 -1.2223033 -1.6134483 0.8129606 3.1407092 1.9694489 0.98303354 -1.0584146 -4.090229 -0.3437716 0.7669137 3.2137961 -1.34819 -1.5510513 2.0601964 0.84464896 2.2679439 2.2412398 0.97822875 1.412385 0.9478814 -1.8121954 4.1488514 -0.99019897 -3.6561828 -2.1297061 3.8283384 -0.09796047 -0.48406804 3.158928 -3.3427079 3.014057 -4.586423 0.85039186 -0.6559069 3.4089131 -2.0666752 1.1174393 0.87997407 1.3325975 -3.0415707 -1.8343091 0.39576527 0.9751393 2.5293264 -0.6281284 -2.2862744 -1.0334835 0.28790063 0.69680077 -1.0753317 0.27341947 0.5727798 -3.731744 -0.047797427 0.06261946 -2.2191236 -0.08650705 3.926289 0.5666913 -1.9462276 0.9953012 -0.53649795 -0.28168088 3.2371726 -1.3552914 -0.36652887 -1.9234924 0.48765096 -4.347369 -0.39015293 -0.9798553 -0.7847026 0.71168625 1.732496 -0.99225724 1.4169383 -2.658329 -1.816752 1.5485747 2.9692829 2.8684652 1.5395982 1.1228107 -1.974933 -1.2775977 -1.8835406 -0.7353544 -2.6911824 1.3719791 1.9322336 -1.6414168 1.1207156 -0.93706506 0.5515742 0.19059588 2.0196702 0.25481635 4.774454 -1.3077594 1.9951112 -0.9905159 -0.2773546 -2.5211616 1.2432972 -0.43869084 3.8996508 2.335423	2-oxoglutaric acid is an oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2. It is an intermediate metabolite in Krebs cycle. It has a role as a fundamental metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-oxoglutarate(1-).
112230	-1.8381609 5.0299206 -3.3492587 -4.1631227 2.4186094 -5.2342668 -5.9283357 2.5995934 -3.0267932 -1.0086362 5.137079 -4.6015115 0.69815433 4.6188183 3.5285347 -0.80681074 4.128922 0.7950572 -10.260959 4.756485 -5.4653807 -4.909178 1.1219915 -6.7622366 1.9123281 -0.38793507 -0.16727178 6.381417 -0.7643433 -4.155984 -2.1475275 -2.7471724 6.3857136 4.979802 -0.46022138 6.974827 2.5894146 3.0483527 0.6140545 1.2021983 -4.7904754 -0.2905986 2.5470204 -5.6575603 -2.6682296 -1.8379053 7.044883 -4.7633185 -1.5769116 4.5987954 5.498341 1.9947683 6.0829487 4.71959 -0.17524551 2.0646017 -3.7523444 -3.1972942 -5.3571105 -1.2391787 0.9706568 0.3625037 1.0978456 2.7501123 -2.3298423 2.5398974 0.4491749 2.6872063 -2.4417682 3.8845248 2.314137 3.9250498 -1.7493696 -0.49997342 -2.0424664 -1.2358749 -1.7258593 4.7072134 7.8867154 7.5249867 1.7885911 -4.5322876 -0.038192898 0.3127476 -1.0374417 -2.2979863 -0.60870945 -0.11637801 7.327586 -1.042866 -0.8232479 -4.407928 0.06342882 3.1309109 0.8190898 3.04775 -1.1485622 1.0969677 -7.2901587 0.5322056 1.1226315 -3.628529 -7.542992 -3.237952 2.753765 0.26232296 -0.39103097 -2.8870857 1.6324223 1.1464423 -3.3784115 -4.3183403 -3.8446434 -2.9800398 3.4228494 -4.586927 4.47126 2.6233196 -0.9190459 5.6545153 2.3412817 -3.7028213 -5.230587 -1.8717519 6.619409 -4.3995495 4.444125 3.4215434 -1.1040455 1.5219821 5.147802 -0.46689647 -7.8924823 4.4042425 7.058273 3.497006 -2.558545 -4.5409045 4.5927634 4.737719 -0.7924801 -1.3348742 -0.47451055 2.7415946 7.996693 -9.148006 -3.4332294 3.2366881 -7.2325854 0.398355 7.950617 -4.2939363 -10.2059145 1.8508273 -0.948853 -0.14738706 6.6046286 -0.18042508 -0.73858124 -6.080266 -2.445569 -1.260892 -5.276163 -3.2234516 4.4785333 -4.3082914 11.682315 4.244323 -3.9481933 -2.87601 -1.6456088 -0.23781428 8.109093 -2.6820517 3.56279 -3.7328987 4.3785763 -1.9735162 -5.4087744 -0.165892 7.5909843 -0.5507688 -4.9002037 -1.4084872 5.293833 1.5975612 -7.2905116 2.9506922 -1.985142 0.16894875 8.295402 -0.2167644 -0.045829035 -2.0023782 -6.1695027 -1.5720241 2.9586205 -2.3801913 -0.8471354 -2.570138 0.60925674 -9.970763 2.9995472 2.3775942 -0.6617647 0.54270756 -0.25048158 -1.4992685 5.8358545 1.8363662 -3.6542966 8.842084 2.8036523 0.6822889 5.4847775 -0.22730923 -4.7750115 0.19991502 -0.51504254 -2.3843355 3.371522 -5.846194 -6.444601 0.09375939 -5.486295 0.45251793 5.797155 -5.1941714 2.1354613 -3.4818854 2.965906 7.513795 1.7464914 -1.7306299 -2.3966877 0.6247972 0.26455343 0.5974682 -1.1762718 1.8254253 0.70609415 -5.702463 -3.123241 2.0392983 -0.75104463 -2.799999 4.456846 0.18724845 -4.8622046 1.9330162 1.8732258 5.347526 2.982162 -2.03254 -5.371616 -2.1832404 5.8707557 -3.4517272 1.823669 -6.22173 -0.7531996 -3.447139 -3.512226 3.8015585 -6.471092 -1.5211556 -0.377247 1.6694698 1.3525312 2.9896793 3.0770032 -1.7727681 2.9814646 9.224372 8.964943 -5.2269 1.8031114 5.7801604 -1.4610159 0.039439917 -8.924257 -6.208125 -3.6174505 5.2761707 3.0512657 -1.5523401 4.48852 -0.95219064 4.370394 -2.9331212 3.4779265 1.4154801 4.7351213 -3.7970953 3.0737755 -2.7638934 3.026339 2.9945095 1.1871281 3.2651453	3'-hydroxydiclofenac is an organochlorine compound that is the 3'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols and a secondary amino compound. It derives from a diclofenac.
23641105	-0.9922 7.569606 -5.0009017 -5.957211 -6.9098067 -9.437735 -9.871562 -0.15306254 -2.1797874 1.9727585 8.148804 -11.60011 2.3219936 9.851923 1.5101454 -4.947998 3.4782186 -0.8884662 -17.883062 3.4863849 -5.4524684 -11.526366 -3.6831083 -4.187462 -6.597413 -1.9428077 1.1110442 13.81567 -2.1054265 -7.7956114 0.75433326 -7.383532 -1.5061332 7.6908097 8.888295 8.681405 0.12886302 2.2472365 0.03636372 3.0490706 0.043932125 -1.4357969 1.3748165 -8.995638 -3.4379952 -5.498857 2.1189065 -3.2875023 -0.32647872 4.9415946 10.541289 1.0499736 3.855258 5.7362285 -0.34263557 2.8701367 -1.9292604 -1.9678451 -1.4633474 -4.115476 -0.5250468 -7.045412 -2.5564008 8.404471 -1.5603719 3.1822393 9.787063 9.099689 -1.3160199 2.0673332 1.0802851 3.691059 -7.280958 -2.9813828 -1.6087475 -2.6272717 -6.695085 11.752897 7.3548846 12.849795 -1.8933725 -0.003545612 1.7228463 9.162309 1.7598047 -5.913841 0.533406 -3.5051482 14.896865 -5.2410183 -1.6986088 -3.8816912 0.35268027 -1.72071 -3.919465 7.3611803 0.82135206 5.310556 -6.3803787 -0.027038194 2.5618222 -8.5764885 -9.067793 -2.892885 4.269258 1.5473378 -1.8541012 -0.9960831 -2.7105157 1.9840409 -4.8616943 -6.1572714 -8.291308 -5.2806764 4.954547 1.144094 -1.4919207 2.8158617 4.0685835 9.301502 4.300317 -2.648777 -3.8052444 0.48795512 5.345893 -10.468875 11.896736 6.59301 -2.9579961 1.536147 10.125602 -1.1545697 -8.631438 2.2619417 11.173501 1.6387144 -0.015364617 1.0814584 8.014245 6.47731 -1.061469 -1.7033534 -5.505845 4.165638 5.9665656 -11.111885 -4.2125683 1.4507263 -4.449135 -6.937006 -0.03962609 -4.831607 -16.473124 6.2493587 2.6356037 -6.2087913 4.168144 3.6706564 -0.028420635 -6.1646447 -1.3299638 6.1403184 1.3066437 -7.3774843 3.8462114 -1.6356002 11.20701 6.3642707 -7.0386295 -4.862189 -4.5107136 9.910248 3.1598885 -0.11579515 -4.7479467 -4.4504046 5.7319827 3.1700032 -4.1766267 -3.635085 1.6434281 0.5744829 -11.171798 -4.683452 2.6440823 0.019013852 -13.029727 8.149912 3.5656147 3.7354016 5.3133826 6.144849 0.5150977 -3.6538498 2.3932657 -4.3271074 10.77093 -1.7419636 1.175843 0.627562 0.8015337 -5.5717616 -0.62681586 6.7468705 -0.056136917 1.7688541 4.618098 -6.3057523 8.581994 -0.3418467 0.72825503 4.7601767 4.1621537 -3.3047276 3.5915084 1.7136142 -1.3025515 0.5838387 -1.1857598 1.0137062 0.8156281 -6.6715393 -3.6539066 1.5021919 -7.7414527 0.11285185 3.2551613 -2.5534666 0.56783473 1.3375862 5.0134254 8.145135 4.878088 -6.516136 6.1463404 -1.793821 0.41217703 -3.2333798 -2.9556413 -6.11211 -6.7601147 -0.98982245 -2.5658042 0.9600638 0.72142625 -3.4227743 0.4028957 -0.6021632 -7.4484835 -4.437038 5.6962366 2.9581587 -1.2033248 1.5786097 -2.1923945 -2.5753293 5.6245556 3.5997875 2.203168 -2.6656332 1.4055617 -5.98404 -4.7585464 2.349781 -2.7796166 3.0117316 4.47097 2.5767422 2.6357074 -0.51266134 4.6024313 -7.1749334 -2.4897337 8.431006 6.606344 -1.0530207 4.4627132 11.007166 1.2955835 -4.7737346 -14.045236 0.38217637 -0.8449033 12.046022 6.01597 1.1398016 -5.194932 2.891004 6.754048 1.7234706 4.1599846 6.1484594 7.158266 -5.01882 -1.5588686 -8.803054 3.7407851 1.6375873 -1.3511723 6.1570883	4'-epichaetoviridin A is an azaphilone that is the 4'-epimer of chaetoviridin A. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol.
11650425	5.8548284 9.608338 -1.6138526 -6.121997 -9.596108 -14.034706 -10.855854 -1.8726707 4.1638036 10.704565 11.676726 -6.499319 0.8259021 11.272603 4.234127 -2.2242265 17.402416 -3.8098118 -20.156416 6.6675243 0.34407535 -17.444424 -9.25542 -4.831949 -12.348463 -2.175576 3.3981578 21.997543 -1.6786933 -10.313755 2.3877878 -2.3434029 -2.710405 10.377969 16.41817 0.03962195 -1.7503581 10.587473 0.19253483 -1.3369031 -5.348023 11.051647 10.87815 -9.809846 -2.8125386 -11.599073 0.9515213 -0.44991612 0.72190416 12.967462 13.923432 -9.496183 9.512332 2.9069908 9.052091 6.7757726 -7.9339166 2.325866 -6.3221827 -1.2211558 6.893562 -8.822362 -5.741321 21.193277 -7.502356 0.13369 8.450412 5.8493595 8.4379 -3.2713575 -5.389844 7.1052523 -14.676354 1.9698421 1.6568016 -4.057977 -18.711157 17.562899 6.144645 11.15355 -6.5371327 -4.186552 -0.4324894 11.613375 1.793196 -7.5275035 3.0741444 -6.8999753 18.183031 -6.3524423 -0.5712117 -1.3356668 -0.6754044 5.956298 -5.3992 3.3763053 8.708572 4.80926 -2.2844303 -9.366365 5.451589 -16.890362 -13.589775 -3.1895394 8.861992 7.5016246 -4.282884 -18.784712 -1.3484178 10.777999 -7.328445 3.039437 -4.740192 -6.030906 13.853417 -9.1556015 0.4141473 2.8450205 8.277818 11.18421 5.079581 1.6036596 -2.0493498 -5.0527043 12.168523 -24.268862 20.11892 5.6411357 -3.426067 13.368914 4.9512563 2.1869814 -15.410911 14.450328 17.207615 5.9420915 3.046329 2.6384125 17.047987 17.90031 -5.939664 -2.651197 -5.21214 4.322009 13.849318 -17.44328 -7.171532 10.433704 -13.213336 -1.5779344 -0.79558927 1.3798425 -18.27944 4.2371864 6.532627 -1.0894549 10.362055 10.6276865 16.245031 -13.156913 -18.385157 5.056169 -3.303135 -8.845208 -6.6514797 0.3180442 23.121101 15.189584 -21.366882 -3.4311905 5.5128098 15.008897 3.4295952 8.0230465 -6.5171986 -5.871647 6.8649073 17.626194 -3.1251996 0.71156216 -2.2386355 2.4430249 -17.181038 -2.425625 0.87744135 -3.851315 -12.32585 2.3351955 3.766451 1.9673039 9.267934 6.310607 4.755967 -3.0497801 6.431484 -0.9447262 16.781694 -0.74394774 2.4805558 7.760337 -1.9518079 -1.5016357 4.916015 16.580952 2.594218 1.8398839 9.203255 2.4643018 8.39972 10.975832 0.99871886 -2.6990657 -4.883481 -14.075427 1.773907 6.867067 -0.0443504 -1.5048074 5.5497375 2.797314 4.5561256 -6.1299205 -8.820662 5.2747536 -7.6952233 -6.279258 -0.8181869 3.8658693 2.3643208 6.483186 8.636906 8.10529 1.8027091 -4.101113 -0.00828743 5.6497135 4.167179 -1.8191988 -9.404337 -10.831811 -3.6855128 3.803147 -8.282126 1.2797847 -4.0728664 -6.106457 -1.486409 3.2751946 -7.526332 -7.2990813 3.69332 4.516782 -7.7869296 -3.076703 1.7912502 9.406643 2.6050436 -8.9575205 0.66430944 0.6783937 -7.7391057 -3.7881799 -3.3148057 -1.7443341 -7.3312225 -1.4254414 -2.4384906 2.0501204 5.3815885 -1.2747821 -0.97670877 -7.1434345 3.1382716 13.148255 9.677321 -1.2962892 -1.0235353 1.671562 0.17406538 -1.1790718 -19.346886 -3.1262283 -4.403646 5.8721967 2.1030517 -8.96237 -5.0633936 -4.4552054 13.760936 2.9116988 9.285797 -1.4971937 20.705042 2.7572556 -3.8509212 -21.620457 4.1621633 -3.6177826 1.9603109 12.991405	15-O-deacetylnimbolidin B is a tricyclic triterpenoid that is isolated from Melia azedarach and exhibits anticancer activity. It has a role as a metabolite and an antineoplastic agent. It is a tricyclic triterpenoid, an acetate ester, a member of furans, an enoate ester, a cyclic ether, a secondary alcohol and a methyl ester. It derives from a tiglic acid.
53478604	6.141571 12.731695 4.2667527 -12.400288 2.120829 -11.15749 -6.0356684 10.838634 -8.936273 8.802808 13.822212 -12.965449 4.6284466 -3.7179003 -2.098268 -7.687452 1.9800203 12.435596 -19.88459 1.061966 -8.585483 -5.9489427 -0.60420877 -21.770725 -7.636649 12.060699 0.67787397 18.4529 -11.411461 -11.030643 1.1412495 -8.457689 -2.9775927 10.693838 17.125057 11.190985 -6.714595 24.532097 -3.1954226 10.8845625 -3.8919287 -14.476788 -3.1430457 -7.3970532 -19.981308 1.5564743 -2.68192 6.035149 -2.9430337 10.351392 15.591737 7.39306 12.122627 10.833909 9.906423 -14.019501 0.96817744 -2.2813778 -1.2864006 -7.817618 -2.2237196 -19.861372 2.204528 25.402655 9.382681 2.498582 0.25240147 -3.302946 10.962231 -4.843276 0.91452885 -1.0082608 -11.770877 10.998301 -3.680615 2.6541255 -5.8716283 13.564555 4.6234927 4.179146 -11.257233 -2.4120696 0.8558741 13.295937 2.6160424 -0.3052772 7.2596993 6.266623 23.61998 -13.867287 4.334962 9.9348135 13.336685 -3.1275887 -1.2326547 -2.2367587 6.53379 -1.4741584 11.77954 11.498881 11.285109 8.563829 -11.100402 -2.3733048 -17.501444 8.144722 3.3907251 0.1595523 8.005965 17.787968 -9.291726 7.155141 -17.26171 -3.5712624 1.9410493 0.9844248 -6.662052 7.2155643 12.235727 16.744217 23.329227 5.3708773 -10.744613 -0.58442694 10.11083 -30.682104 16.32526 23.273205 0.34214813 16.194813 21.498617 -12.068453 -9.143039 9.552726 17.045744 -5.54738 9.243352 5.33716 25.947592 3.7739522 -11.28353 1.7125068 0.13681436 8.985294 21.411196 -30.472141 -8.582085 21.947208 -18.159681 2.4859874 5.857995 0.14054267 -16.715828 4.6517916 -8.679391 7.736712 11.464564 21.221449 30.267336 -4.3508525 -21.615543 5.7999682 -11.770719 -13.316397 14.584294 0.2515063 12.917552 17.834812 -11.487923 13.206796 9.621657 17.021616 -1.3783017 2.6354887 -5.070904 -1.2520524 27.15781 9.004878 -19.334503 -20.252499 1.7336522 2.8834887 -9.196433 2.3238049 14.252194 8.675796 -3.1050646 0.4485783 9.402633 14.462196 3.849227 25.930996 -1.9842465 -2.8576775 0.20246944 4.2187166 6.2868385 11.807807 7.324304 3.620969 -13.435342 -1.3005441 8.450765 6.6961823 5.0273333 -11.36575 1.6810308 -0.15269867 2.4918551 3.4650621 -8.467233 -0.22474074 9.521164 -17.670269 1.3553843 -2.7024226 -9.942608 -3.8912985 20.01326 -6.161768 -8.219346 12.6612015 -11.0789175 10.75066 -33.66946 4.1759977 -11.240453 1.2951832 -11.6528425 11.604545 3.872851 5.530465 -9.326506 -9.710742 2.0255332 1.1181518 23.356682 -2.4207776 -10.458279 -2.3053694 -2.4706657 -3.7256267 5.808842 -5.4776783 6.161775 6.146056 1.8362687 -4.0595326 -6.1559234 16.42081 12.466209 -1.9438316 -2.4427018 2.2379951 4.4607697 -5.454555 12.753556 -15.321687 -12.589667 -7.15431 4.1585665 -11.076831 -1.9273593 -8.070791 11.702937 -0.56924653 3.1693475 -10.952391 13.890822 -7.8264756 -9.558615 -5.636697 3.9547982 2.2767055 3.164384 24.853857 -7.595207 -10.123964 13.826111 -7.475894 -8.478985 -0.20114574 -8.05028 -3.5971317 16.036373 7.951393 4.299432 -6.597312 12.481849 10.646897 14.972174 2.9204316 11.779327 -2.0329509 8.39913 -11.043776 8.135162 1.0473733 7.1266966 10.073556	1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (11Z)-octadecenoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a phosphatidic acid 36:2. It derives from a cis-vaccenic acid and an oleic acid. It is a conjugate acid of a 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate(2-).
16745128	4.1729503 7.3102717 -3.2180474 -5.7497416 -1.6420338 -5.3479633 -6.0237794 4.0713515 -1.013603 7.072656 7.73004 -7.4876347 1.2433043 9.44597 4.1498733 -2.2528815 12.728814 -0.30322823 -12.711817 5.6283407 -5.2455573 -12.366731 -4.860269 -4.2770057 -1.728584 0.38349178 1.998693 11.99691 -2.8437285 -6.23921 -0.44502532 -2.1985648 1.3676322 7.8006716 5.73578 3.1157093 0.11187085 7.435067 -1.4888381 0.71945673 -4.517704 1.4615822 8.421601 -8.160064 -3.85401 -3.1051967 3.853995 -2.3717973 -3.8426216 7.281119 9.065946 -1.8092847 5.584483 5.909261 -0.06194752 6.0482173 -2.6709652 1.6500741 -2.4096572 -2.2300365 6.6267524 -5.1141863 -2.3792129 7.4854136 -3.4411654 -0.94543326 4.1390924 5.376913 1.0800195 1.5110254 -0.55019677 1.9038346 -6.8824677 -0.7674748 0.6809448 -4.404116 -2.7756803 8.769088 8.225799 9.180796 -3.1551342 -6.1106925 -1.7427894 6.872427 3.1872036 -5.0941663 0.8964746 -3.122332 11.261421 -4.250354 1.4040892 -0.58311236 -2.9375093 3.3594568 -0.7629769 4.3974595 1.9870003 0.24017599 -8.846606 -1.5225157 1.2305665 -8.886052 -10.218242 -2.3368316 6.7674737 2.9684765 -3.6447232 -8.895926 -1.7905438 5.976123 -7.8195724 -0.5212576 -0.8937649 0.92800033 6.4350443 -4.216086 2.1049893 -3.2299156 3.8250484 9.175307 3.3249853 -1.0332359 -6.5074115 -3.4801693 10.367849 -9.084547 8.951018 3.8172598 -2.9917176 7.009061 5.029214 0.4256693 -11.130345 2.5945446 11.467034 3.8521616 0.9222638 0.54893214 10.062396 9.78682 -3.4851487 -3.5204682 -0.6044506 6.2119308 7.054466 -8.497521 -6.481516 5.014296 -8.4685755 0.7115835 2.4223619 -2.7341816 -12.898347 3.001332 0.13333662 -1.5260829 8.424114 5.284015 4.342587 -7.304354 -5.87896 0.7818895 -5.287965 -4.923981 -0.26173347 -4.507987 12.200379 4.5066614 -7.7864647 -5.549488 -2.0332742 3.5694842 4.4735227 -2.94812 1.187246 -4.165007 4.2527103 4.2615523 -4.8593025 3.1965604 4.8389006 0.8343079 -8.442384 -0.22485535 7.933514 -0.6198508 -10.582088 4.1084557 0.90166444 3.5114803 10.093539 3.7354736 1.8350933 -4.6027727 -4.5798645 0.105859265 8.733169 0.3639234 1.5090895 0.76064634 -1.199363 -7.420866 4.057475 7.720283 -1.2118444 0.16877511 5.071418 -2.5036767 5.43736 6.1302147 -0.9102312 7.3939395 -1.5253003 -6.061456 7.4294624 -0.68103814 -5.2947493 -2.1823902 2.0665672 -0.43367165 5.14152 -3.9268188 -7.170514 0.9138055 -7.117204 -3.6021125 2.0058274 -0.118386775 0.5596838 -0.105632976 1.4816661 5.469972 1.6715343 -6.4313235 -0.8339712 4.3100038 3.495037 -0.5078048 -0.58762795 -8.876945 -0.41232756 -2.2864435 -6.6864386 0.9708011 -3.2989454 -5.6444664 1.8368592 2.6587381 -3.9552045 -1.062009 5.5064607 5.757643 -0.98247254 0.72583073 -2.3769825 3.9209087 8.568261 -6.43866 2.9335513 -5.689422 -4.902395 -4.9376597 -6.3593373 2.2032657 -7.623301 -3.1715682 2.5155642 -0.44408226 3.8156812 -1.1518837 1.302768 1.058818 -0.71889937 11.927595 8.245294 -3.722601 0.6979889 6.33843 -0.60332155 -4.120981 -12.724763 -5.811062 -3.0469298 3.7885566 3.7373867 -7.1471868 -5.270744 0.6012433 9.2434435 0.5972915 4.529675 -2.6258867 13.623196 2.7507281 -1.8217018 -11.452948 6.89622 -3.3760478 2.5743134 8.924045	Platencin is a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the polycyclic cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against fatty acid synthase. It has a role as an antibacterial agent, an antimicrobial agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor and a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a dihydroxybenzoic acid, a monocarboxylic acid amide and an aromatic amide.
614942	-1.5597407 2.7148023 -0.67634404 -2.1625874 0.3410174 -5.3197684 -4.9068856 2.0667732 -4.4940896 3.02505 5.9040427 -4.662359 2.694695 8.4984 4.0037 -0.5969754 4.5756097 1.2425764 -8.446312 3.5864983 -4.3809805 -1.8404213 2.0613227 -7.6980295 -0.6007695 -2.3064842 -0.607759 8.497188 -3.303833 -2.0042179 0.14913413 -0.13174985 3.6880007 4.060489 -0.46351078 3.9042435 3.9330795 0.92623466 -0.90804255 -0.24623968 -1.4287994 3.0348945 2.176764 -4.967358 -0.93616724 -4.205664 8.22582 -3.9477386 0.3397401 3.3149755 5.8209033 0.80248237 3.6623082 0.82779616 -2.1075337 1.5667536 -3.0554674 -4.947341 -3.5492177 -0.6289827 -1.0299469 -0.92667335 -0.74427605 2.6765487 0.32271618 -0.3788764 -0.05349759 -0.85292435 -0.6441763 2.8558097 -0.3700664 2.4725688 -0.86682796 3.9771883 -0.8006648 -1.3115389 -4.8381114 5.1523438 5.6771245 4.0510774 2.0829937 -2.1872241 1.4169419 -0.72586256 -0.7531383 -2.3722367 1.5187367 -2.4415298 7.6810684 -1.7562549 -1.277859 -7.1697803 0.74917823 1.7899486 2.770458 1.7207878 1.4692261 1.2697144 -4.224591 0.61037695 -2.1809025 -2.5425138 -2.716482 -1.8178116 2.8189912 2.3322937 -1.4465618 -3.6216538 2.7274487 3.2307239 -4.3857255 -5.125526 -4.985864 -3.3354847 4.022343 -2.5674393 3.7324066 0.31487554 0.19018868 3.531402 0.1397907 -0.86496496 -2.6747715 -1.7374 5.5201645 -5.952137 3.304559 5.4360285 -0.04250902 3.1022723 3.6273875 -0.3390517 -6.2674327 0.2275278 3.4290216 3.731266 -2.9390044 -1.6640217 0.79436 2.851112 -3.6898475 -0.4514756 0.56710327 3.170038 9.600508 -7.5861354 -1.6634394 1.4045053 -5.9372177 2.7602167 7.4019895 -5.753112 -9.801435 3.4740677 -2.4772556 1.361755 0.8793783 0.33028835 1.506895 -6.002761 0.13384643 -0.3071254 -2.9932745 -2.7632124 4.225899 -0.7725235 9.065618 5.2090473 -3.0850205 -4.402521 1.4899776 1.3290883 4.3413157 -0.6654357 4.1400743 -4.483395 4.1862307 0.32914445 -6.121897 1.2527027 7.695231 -1.4566973 -4.3595037 -1.3980129 3.4492452 -0.8523159 -5.994689 1.7660822 -1.9588037 0.7828036 5.426104 -2.7489603 0.30773616 -2.4042323 -2.673979 -0.5376613 2.227435 -2.5774832 -0.51720375 0.009516969 1.5223435 -8.081792 2.0320377 1.1851544 -0.12733637 1.3857112 -1.3635095 -1.5182798 6.2326245 2.3545501 -0.58878326 5.8563633 0.64744925 1.4578753 3.393128 2.6545107 -2.8748095 4.349512 0.79577017 -2.5317318 3.999744 -8.369835 -5.9392505 -2.9220912 -6.6482596 -0.11313142 5.4676003 -0.85192376 1.5482138 -2.3083465 2.68957 9.508177 1.7199391 -2.4110618 -2.6727152 0.49796245 -2.360991 0.8929428 1.1485373 -1.9628154 0.76031554 -2.1498377 -0.45016962 -0.8078915 -0.79499424 -0.90355146 3.0066085 -0.49358207 -4.057401 2.6336858 -0.1413033 7.2464433 4.83067 -0.23722824 -5.016304 -0.38185123 1.7109429 -4.305277 0.059571594 -3.5637634 -2.344743 -0.33210555 -5.609828 1.480273 -5.70471 -1.6013947 -1.5022514 0.7976396 0.54938745 3.9530475 2.4591029 -2.837336 0.11896602 6.58719 8.694556 -5.108267 1.8469208 5.574623 1.0388478 0.007932421 -8.027749 -7.1462574 -7.4711723 5.739819 2.9678085 -2.2264109 3.3723822 -1.9538975 4.7863493 1.0794488 1.8708167 2.4819643 7.867725 -3.1312 1.0813886 -4.5185614 0.9322818 1.5596025 1.0973529 3.0334997	4-[2-(4-methoxyphenyl)propan-2-yl]phenol is a phenol that is bisphenol A in which one of the phenolic hydrogens has been replaced by a methyl group. It is a member of phenols and a monomethoxybenzene. It derives from a bisphenol A.
57339280	1.093595 2.975167 -0.931644 -0.45357168 -1.7250597 -5.334448 -3.3481708 1.5944031 -0.5302293 5.337552 -0.15517391 -2.6801775 0.83788586 2.4872491 2.4498925 -1.0150148 2.2772799 -0.4209419 -4.677429 3.3828614 -3.4609606 -6.179098 -3.3052037 -3.3073206 -1.1417289 1.907671 1.0887398 4.205397 -1.0727094 -4.7239056 -2.0743842 -1.6464871 1.2669861 3.4479795 2.4594696 2.1368198 0.01546526 3.570874 -0.4846123 3.906319 -2.822046 1.9283736 4.9483147 -0.083800256 -1.5445826 -0.59930754 1.299367 -0.8914136 -2.19546 2.8975518 4.607522 -0.67841184 3.9050388 0.9686348 2.2402885 1.6240907 -0.068574116 -0.45658442 0.05663332 -0.5546852 2.9813988 -3.312072 -1.0281243 2.3840466 -3.0223448 0.6578394 0.45520747 1.7173893 0.11322143 0.17334051 1.4946815 3.8763092 -3.334519 -0.5964137 0.12904218 -2.7224467 -1.9778131 1.1974818 0.9598439 2.8755121 -1.2987082 -3.3452933 0.73168254 2.3374965 2.203743 -3.1318521 0.9469807 0.10627493 2.504761 -0.96142274 0.15519854 0.098164335 0.75131524 2.2295206 -0.17539588 1.075639 0.5389393 -1.5512527 -3.8819153 -2.5054238 0.011013523 -2.652253 -4.3726597 -2.1141224 2.166061 -0.94143105 -1.5314361 -1.9767247 -0.27320787 2.0947864 -1.4193141 -1.1038831 -2.0128522 0.118599206 2.4630377 -1.3686931 2.5374196 1.4272105 2.2874014 2.6114938 1.7139082 -0.8860362 -2.3779325 -1.327163 2.1360044 -3.93331 4.7098875 3.186636 -1.9586467 2.7658489 3.8541176 2.1671875 -4.5067797 1.9659395 4.945235 1.8310777 0.371549 0.30216226 4.2820134 2.7123547 -0.97218996 0.25408995 -0.5959522 3.03259 4.9203944 -4.5975475 -1.8538357 1.3718791 -2.3830543 2.0188174 1.7539659 -2.5279007 -4.693958 0.14493954 0.12827735 0.56963634 5.5962954 2.5080302 3.2998557 -1.5380368 -4.6811886 1.0429236 -1.8119764 -2.4881809 0.14039417 -2.8692377 5.3675632 2.0106404 -4.1055017 -0.53018224 0.077228665 2.2440712 2.96574 0.4470367 1.177524 -0.4107126 2.4521387 3.2663436 -1.00795 -0.760571 2.705945 0.33608505 -4.002446 -1.0869945 2.8691227 -0.84574616 -4.7084904 0.8041027 -0.18999308 0.7894517 4.303636 2.4929192 1.8166413 -0.56722325 -1.8705171 1.2368202 3.6704504 1.3705523 0.67529494 0.31960806 -2.0459971 -3.7643528 1.497022 3.403263 -0.5024134 0.45239493 2.4332721 -1.0862305 2.5608697 3.3349397 0.8982188 2.4882417 0.28649879 -1.6107575 2.9430153 0.121994436 -3.5309653 -1.2173214 1.9241309 -3.0881054 1.1363367 -0.27672726 -2.3503067 1.7446153 -3.2974687 -1.5327744 -0.7011677 1.4545552 -0.2806633 0.7488626 1.4964875 2.788073 0.73364973 -2.599748 0.42142925 0.8803708 2.7976298 -0.9115149 -1.8660289 -3.3892303 -1.2063729 -0.4633336 -2.1017897 0.7844418 -0.7705194 -3.3648608 -0.3747642 0.35598713 -3.0752385 -2.409491 2.8296015 2.6672947 -1.6644475 1.5364223 0.5274417 1.2903881 3.775493 -2.8162632 0.39487004 -1.4498703 -2.2401779 -2.6480002 -2.3235903 -0.9887911 -3.59424 -1.1919113 2.1775012 -1.4896717 0.83741295 -0.030707695 -0.81136996 1.8588481 -0.31260186 3.5262551 3.0645175 -2.0432549 -0.22731708 -0.15426397 -1.2258942 -1.1963518 -3.2712238 -0.19194469 0.5830052 0.35148847 1.7353694 -2.835218 -0.729991 1.1981041 1.6767288 1.0983884 2.50305 -0.6211585 3.9534435 -0.48160088 -0.91053224 -3.684422 2.8649049 -1.1351838 2.1227078 3.16785	3,4-dihydro-4-hydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohexa-1,5-dien-1-yl group It is a 2-oxo monocarboxylic acid and a secondary alcohol. It derives from a pyruvic acid. It is a conjugate acid of a 3,4-dihydro-4-hydroxyphenylpyruvate.
5485201	5.9227686 7.3674836 -2.568914 -2.0626204 -2.9707408 -4.846505 -8.040327 0.1957408 0.10173643 5.0212264 6.658737 -5.8056355 -0.9092251 11.591246 1.9310691 1.2008463 12.043019 1.6232622 -7.5207105 6.3459663 -4.3920126 -4.485819 -7.975551 -3.113694 -3.7694194 0.733197 0.11282839 13.763931 -2.7417433 -2.6090798 2.5760853 -0.89251715 1.8496147 6.0537033 6.200023 -0.6516782 1.8614272 5.061393 -4.2602477 -1.7065158 -6.1343875 1.3371217 9.33667 -2.836002 1.207711 -3.7030566 5.231323 -5.4086633 -1.7841164 2.8616567 4.8528776 -3.207159 2.6909344 -0.022804894 -2.4255075 7.13835 -4.1757092 2.5193436 -3.1059284 -1.0396645 3.3058767 -4.8778963 -4.388733 9.727689 -0.06260753 -3.7764728 0.6635962 3.5069685 0.83084816 0.5709609 -2.2247415 -0.105171025 -0.1522872 -0.7704166 4.8558016 -4.2186785 -1.1728125 13.163978 7.9516478 7.462395 -1.4474648 -3.6807265 -0.09336743 6.0044875 1.7377564 -7.2969046 2.0409176 -4.5176177 14.261713 -7.136074 3.1810582 -2.612846 -4.379075 0.59697527 -3.521857 6.2074485 -4.497279 1.1298414 -4.87099 0.4900974 0.32675943 -9.481561 -9.565038 0.23158395 7.085368 4.2426324 -2.877303 -6.517129 -3.9093933 5.313712 -4.1521726 0.7056515 2.7379143 -1.3398246 12.062497 -6.132934 -0.70352644 -1.1943485 4.3124743 7.3504567 0.9746067 2.6395817 -5.7735577 -0.7651331 9.029999 -9.453026 8.225504 4.47395 -2.0620317 7.670311 2.3870544 1.2042354 -10.9402 2.8650904 11.270016 4.1260786 3.9244642 2.6259954 4.890977 7.33796 -3.6923356 -1.3611361 1.7084116 4.130255 1.7924685 -3.4181762 -6.2240043 5.8375225 -4.503004 1.022078 1.3273823 -1.6240999 -7.9735703 1.8134904 -1.0832419 -0.031244647 5.681811 2.6700778 2.7426705 -4.453657 -5.4930363 -0.07037639 -7.5793476 -4.3890886 -3.6729357 -3.978074 11.92442 3.79777 -3.9444697 -5.0524263 -3.0699563 1.9953974 4.7854924 -2.409057 -1.9230006 -0.4705228 -1.0842527 4.78657 -4.4810705 5.4898567 0.8233594 1.0714115 -8.476883 -1.1044463 5.6234527 -2.2326887 -1.6259543 2.1903043 -0.39425242 2.942205 6.2181325 1.2721261 2.9075696 -2.1215014 -2.455848 1.9710332 5.9684467 -2.4761083 1.1638805 3.1859958 5.4175606 -4.0538177 3.6164293 5.2326593 5.554383 4.2939043 2.8811984 -1.9446433 2.1158035 5.2601757 1.0393958 0.41711634 -1.0357776 -4.3350534 3.5505188 1.2018844 1.4961112 -3.3932123 -3.084309 0.7846774 6.6484766 -8.724536 -3.8942268 -2.1020021 -3.2652214 -6.822024 0.511428 -2.9735801 1.1237774 0.16100192 2.25292 0.22571118 5.395573 -0.27475142 -0.13818207 3.1837792 -0.15127447 2.8989239 -1.6948527 -5.7830467 -2.873644 -8.162 -8.623941 1.5579569 -3.2723258 -2.9335394 1.1327643 4.0692406 -3.3732355 -2.7874212 4.8167 5.2641177 3.0324688 1.7502499 -2.596301 2.7725377 4.815535 -6.5205736 0.61212784 -3.1429155 -4.7940593 -1.7096467 -4.5098834 1.0461863 -8.349796 -4.578188 -0.09662599 -1.915839 4.2207522 3.163047 1.3492385 -2.671947 -3.291173 9.500707 9.176266 -3.2237191 -0.59403944 1.1208501 -5.066538 -4.640554 -13.497799 -5.9195004 -5.978294 3.9463503 2.9620473 -8.227107 -5.520478 -0.6111108 8.899361 2.3753836 0.42868465 -2.5230231 13.381217 0.29925284 -0.75296235 -10.007671 3.1602395 -4.5803523 1.9120626 7.1195292	Naltrexone hydrochloride is a hydrochloride obtained by reaction of oxycodone with one molar equivalent of hydrochloric acid. it is a mu-opioid receptor antagonist that is used to treat alcohol dependence. It has a role as a mu-opioid receptor antagonist, an antidote to opioid poisoning and a central nervous system depressant. It contains a naltrexone(1+).
7793	-0.28568166 0.72082686 -0.0071098655 -4.2741637 -1.5719604 -1.6444677 -0.84785837 1.4783368 -1.601326 3.0742931 1.7795998 -4.150622 0.6815445 1.9533408 0.780098 -2.415035 0.117385864 -1.1198919 -4.2599626 -0.83538586 -1.5395851 -2.4036508 -2.3704057 -4.471655 -2.0678587 -0.21091159 1.2524494 6.338012 -1.8622651 -2.8245955 0.09495556 -0.8831599 -0.80820596 1.7041986 4.7342234 2.5381422 -1.1193429 2.242024 -0.8671387 0.3929671 1.6812655 -1.6905413 -0.33428845 -2.529373 -3.580597 0.93523437 0.04663284 1.5676847 0.9022643 4.0438895 2.0097306 -1.1707788 2.1406035 2.5089052 1.6569108 -1.5563589 0.28056806 -0.6396022 -0.19650102 -2.9768584 0.15292054 -3.1536355 2.2325404 5.0485682 -1.3507476 1.65915 1.668323 -1.3338058 1.2479136 -0.34432483 1.2255819 1.3604155 -4.228422 1.1594088 -1.5381858 0.060314395 -2.232437 3.3123205 1.3991647 -0.7413644 -3.0457916 0.67932975 -1.0220423 2.0915358 1.4608719 -0.97033435 1.7400463 -0.7055746 4.599072 -0.76657695 -0.8231574 0.40079048 2.68699 -0.3843639 0.10535039 0.7677006 0.6438859 0.81032395 0.7545622 0.4132586 1.451427 0.81132555 -2.6726193 -1.2178388 -1.9397808 1.8475782 -1.0528908 1.1857896 1.1700302 2.3790054 -2.4413497 -0.33640233 -4.431364 -1.5068643 -0.16860703 -2.216993 -0.9188791 2.6401904 1.921887 5.1721807 3.3350236 2.0771222 1.2286072 1.7325859 -0.19592033 -5.2186365 4.0917344 4.6220183 -1.9919231 1.9523664 3.8371356 -0.98261553 -4.4740477 2.4777784 2.9632497 -0.54172885 -0.7707564 1.9436045 8.241831 2.0257757 -3.982497 0.04135468 -0.637876 2.8397834 2.9780302 -8.151793 -1.6357802 1.9505347 -4.6963115 1.2684463 -1.4253812 -0.97657675 -5.6551404 3.5396206 1.7549233 -0.7231988 2.409863 4.2512794 5.840799 -1.4142271 -4.8848376 1.0093218 -1.3263901 -4.420385 0.5028649 -0.0342613 2.1174054 3.5840309 -2.968187 1.4044814 1.8303022 5.2868857 -0.58641255 1.4163077 -2.548981 -2.1339993 5.1659403 4.940951 -4.1006575 -4.997817 0.27628443 0.024653113 -3.0300431 0.6203657 2.8590364 1.568324 -1.2609388 0.8640141 0.9667422 1.794444 1.1512109 5.6141467 -0.0034367144 -1.01625 0.9238551 0.8559672 2.076308 0.9403835 1.3940066 1.9838762 -0.34521577 0.5308716 1.9868913 3.312948 -0.017350499 -1.5006075 0.8525361 -1.6852202 1.2810531 0.6411125 -1.5664947 0.3556829 -0.87792766 -3.5484986 0.012480158 0.040809423 0.29778686 0.25278667 2.8350935 -1.1271313 -0.8524375 2.4549139 -2.4009898 2.2104244 -5.369681 1.3590918 -2.291614 1.817894 -0.841496 1.9222382 0.75932753 0.76573974 -1.6370802 -2.2567174 2.111653 -0.3099 2.0067968 -1.3117898 -2.2667232 -2.3101842 -1.0382943 1.5568284 1.0968256 -1.4180238 0.88879114 1.9319655 -0.5305681 -0.7132866 -2.386294 1.8971004 1.8276733 0.16368644 0.84274364 1.5103036 0.7564178 -2.0751147 1.8479179 -2.0146692 -1.3063148 0.040293366 -0.7839069 -2.9394286 -1.967234 0.11785123 1.3016083 3.0401223 2.39239 1.434504 2.5277007 -0.7759174 -1.2680035 -2.3174393 0.28321522 1.5713923 2.510151 2.1420238 0.2928294 1.0019488 1.9623203 -0.7034941 -4.8390703 2.9110255 -1.6362659 -0.30474013 3.5005276 -0.93485415 -1.270808 -0.3451365 3.9391584 3.0276308 3.2485566 1.7126925 3.0128777 -1.1888102 -1.0498729 -4.995664 0.5088209 1.1371344 1.0311078 1.7099379	(S)-(-)-citronellol is a citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3S-enantiomer). It is an enantiomer of a (R)-(+)-citronellol.
25271633	1.6519984 4.6560264 -2.7156549 -1.1815907 -0.912137 -6.4889994 -8.13825 -1.5197225 0.30103397 0.6607958 7.578006 -6.426888 0.119310774 13.66404 6.180213 1.9445261 8.008364 2.1818233 -8.594288 6.8031187 -1.4299631 -4.33736 -3.1484976 -5.3060117 -0.20154631 -0.54808664 -2.797997 13.0809965 -0.81676006 -0.3709049 4.2209215 -2.1846938 4.5599246 4.2266665 2.9257195 0.7938311 0.8986673 4.0677986 -0.5922097 -6.1250925 -2.8902698 0.6293816 1.8039598 -6.068539 6.027718 -7.2194705 8.1390915 -8.155098 1.9851942 4.337534 5.6458306 -3.750802 5.818197 3.1313753 -0.30555427 4.5384836 -6.350286 -1.024406 -3.9907355 -0.9972355 -1.5217263 -3.5167136 -5.832023 6.590123 1.6823955 -2.8406076 0.81597954 1.5215831 -1.1712117 3.37671 1.2621021 -1.8369046 0.69950056 -1.1414987 1.1638416 -3.8677166 -8.109559 13.411956 10.654769 7.316572 -0.20714255 -2.7673945 -0.6042697 2.4600263 0.3604524 -4.8582735 -0.8503864 -8.175328 14.107881 -4.446601 -0.4812444 -4.538514 -2.8757324 -1.3135897 -1.0625541 4.2832165 -1.3890411 1.9632064 -3.0928667 -0.79145443 1.8586192 -11.948261 -9.55594 -3.4804997 6.144815 4.5144434 -2.1305046 -6.037544 1.5482529 1.3159261 -3.3586967 -1.2229251 -0.6676674 0.26764888 10.434932 -5.2994547 -1.1390318 -0.6064955 5.3923225 6.250597 4.4685307 2.111742 -2.3464212 0.17184977 10.345868 -10.757744 7.940809 4.871584 -4.4150243 4.8579626 1.5505252 2.322645 -9.9093 0.91730213 10.800075 6.9074726 1.741745 -0.82381004 2.431309 8.631701 -4.8177996 -0.8626405 -0.58084273 3.455742 3.955358 -4.7979097 -2.3041852 0.011927009 -7.6153917 2.2967095 3.330532 -3.2740707 -13.305079 2.4702315 -1.8048971 1.0400188 5.759956 -1.3651867 0.020029217 -5.9784555 -4.710005 1.4744654 -2.4659953 -3.8740175 4.7688446 -4.2771096 8.846687 5.7957025 -1.4795016 -5.0036607 -1.6037873 2.900402 4.5938716 -1.5891291 -0.83678937 -0.25618827 0.1063827 3.9511902 -4.5916576 4.3423514 2.0344102 1.231854 -7.832638 -4.814734 4.1832266 -2.8694332 -5.2234197 3.1129875 0.78777313 3.7617464 3.3251688 -0.6685464 1.3437393 1.0873847 -6.1459403 -1.4968421 5.3224597 -3.3718224 1.0895747 0.95956206 6.3514957 -6.543008 4.4908404 3.6859133 2.747233 1.10319 -1.3320708 -0.4541508 2.3054674 3.9249299 -2.028946 4.3670692 0.5309163 -3.515443 4.089311 2.451429 1.7504709 0.9466498 -3.3143938 -1.4124391 7.5679255 -8.932305 -4.8261466 -2.3673594 -4.115707 -5.674643 5.0558004 -4.72636 3.303882 -3.1355262 5.905895 5.8235264 5.568865 -1.2931341 -0.15489411 2.3985336 -3.4394653 2.9209692 -2.064317 -3.2240016 -0.5495999 -9.378997 -7.0660567 0.4723184 -1.3129184 -2.7287385 4.197786 2.13237 -3.7035265 -1.4341874 0.33354414 7.830754 7.104639 1.3976213 -3.0862093 -0.9528809 4.249698 -7.2396083 0.9473036 -5.6645613 -3.1481009 -3.950755 -4.7134514 2.0122693 -9.696434 -1.0006216 -2.889292 0.6162369 3.1192138 6.2214804 2.7425847 -5.2542543 0.10819661 11.551497 10.557219 -6.6913233 3.0850468 4.5749154 -2.3872359 -3.5620174 -14.979025 -6.809464 -9.444278 7.541809 5.995002 -7.573105 2.4831457 -1.810144 7.7657666 0.5672472 0.25534007 1.2891558 10.001673 -2.078659 2.33573 -7.300671 1.2906277 -4.5824566 2.2288504 6.5514297	Bulbocapnine(1+) is an organic cation that is the conjugate acid of bulbocapnine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a bulbocapnine.
92180	-1.5489975 4.8751965 -1.4196538 -3.4213927 0.8095882 -3.2416923 -5.147296 4.5848293 0.23408923 3.9740205 4.095267 -4.9064217 2.018374 5.8812594 4.6527815 -1.5651248 0.62933385 -0.2078485 -9.312497 0.54982865 -3.7465217 -2.0666316 -5.276735 -4.247589 -3.983098 -0.9987007 0.5260827 5.9350996 -0.7404712 -3.0905743 1.571581 1.047022 2.3829792 1.6408281 4.8568025 2.9928565 2.0857399 2.5472898 3.3363018 -2.9577942 1.3261845 -0.25794142 -3.0746155 -3.046854 -3.5631473 -1.2061052 2.972784 -0.113599665 1.1974833 4.1595135 3.7516842 -1.9345938 3.9402924 4.544822 2.3405423 -3.177828 0.32990897 -3.0769925 -3.3123288 -4.135221 -0.6122646 -0.70977116 2.4777625 2.1112583 -3.856391 0.84956366 -0.20322245 -0.10659696 0.23264077 2.1440704 0.14968175 1.0569293 -5.906114 -0.99353665 -2.0424547 2.994426 -4.5158944 2.2891552 3.360545 1.9717442 -1.2800158 -0.4454128 1.6987617 3.9972231 -0.4634193 1.080781 2.855355 -2.6637697 2.5107923 -2.9419825 -3.181931 -2.3658764 2.3687592 -0.8861523 0.16291666 0.31451342 1.4540155 -0.7648058 -1.4577528 -1.5118057 -0.50984645 -1.0417857 -3.844547 -1.4713278 2.1715207 -0.79712605 2.2562819 -0.7581234 1.0649378 3.295709 -2.7130814 -1.5342429 -4.4746027 -3.1259093 3.5195153 -4.183321 1.9940556 3.9235294 5.0866303 6.4886284 4.0090556 -0.86311 -3.2108161 1.1449525 5.461079 -4.0567517 9.079397 3.0182772 -0.503782 4.295384 4.2914305 0.6663123 -7.432506 4.8126054 7.795627 0.64199746 -1.7683856 -3.1824765 8.688591 8.3159 -1.0689745 -2.8934746 0.29704043 7.4477816 3.3746865 -7.83646 -1.8228953 3.0070927 -10.04894 0.97779495 2.0408201 0.6869266 -10.662922 2.087456 0.7167604 -3.3767908 4.626238 3.2700691 5.4732156 -6.0265822 -2.504539 1.0182515 -4.7298822 -4.1645336 2.6859055 -4.860466 3.9126937 3.3183575 -0.7399835 -0.75592256 -0.9712403 -0.7809477 4.521445 -2.6386743 1.5781227 -1.8191772 1.2405355 0.78633845 -0.30391562 -0.65260345 2.5498075 -1.971237 0.16999474 -1.3021688 6.7433057 -1.057964 -2.8570008 1.4047457 -1.5127326 -1.7621732 8.183771 1.4579209 -1.1049376 -2.9476721 -1.6920917 -0.45463344 -0.9450389 -2.6639311 0.62261 -1.3453591 4.381097 -3.5376282 3.429683 2.9555945 -1.6672468 2.5875537 1.6613436 -3.3474276 5.4123907 2.556163 -1.3925544 5.981423 3.8285449 2.9910383 4.114374 4.2317705 2.2501574 4.04027 -0.9591282 -0.5617316 1.623493 -6.318662 -4.688359 -0.34374714 -5.2416544 1.251959 3.4125352 -3.5101604 2.0472593 -2.7248793 -3.9329805 3.337287 -0.8079978 -3.7438323 1.4439676 1.807616 0.9487344 -1.4509209 1.6491034 -1.576905 1.7228642 -2.5526037 -2.061827 -2.0561502 1.1024616 1.0474262 1.6853516 -0.26542425 -1.057656 1.4473919 2.9873261 1.5019817 4.333048 0.21195254 -3.1693935 0.020647481 2.434525 -6.983291 -0.00885874 -3.3369474 -3.3245451 -3.8910098 -4.00904 3.6876755 -4.099925 2.736813 0.20537284 3.5707753 1.58113 1.5412829 -0.6701833 0.945989 2.2816231 4.4462366 6.71359 -3.8994267 3.2999914 1.6518879 0.8692832 -0.6599599 -3.4538374 0.60447586 -1.809768 1.3493129 2.4994054 -4.0301104 -0.00016333163 -0.66252786 2.8636315 -2.964783 4.4599495 1.7523184 2.1915379 -1.5855722 -0.35965726 -3.2268095 0.7394903 2.7044733 -0.24926211 0.24244365	N(6)-dimethylallyladenine is a 6-isopentenylaminopurine in which has the isopentenyl double bond is located between the 2 and 3 positions of the isopentenyl group. It has a role as a cytokinin.
46931117	0.2469838 11.1192045 -2.2426796 -5.784028 -4.696933 -4.3113036 -8.748166 4.2835135 -0.830164 3.0263324 8.662859 -11.613359 -1.4132438 13.791066 -0.039030973 -3.6989253 1.1837122 -0.23984665 -15.041983 4.542387 -5.9104347 -5.1876535 -3.3287973 -5.203899 -5.335934 1.6165655 0.30523014 5.7222695 -2.9280975 -8.06471 2.2699687 -1.2739135 -0.09546487 7.7782903 6.2711773 6.830642 -0.099487916 3.0973473 -2.793858 -0.32384363 -1.395049 -0.38427073 -1.9065456 -4.3426747 -4.1873183 2.4524944 5.345242 0.44399136 0.21068402 4.6931596 6.8350053 0.118891 3.018605 5.783151 1.7987789 -0.58018 2.0589666 -2.305561 -4.4117417 -2.079218 -0.71344703 -5.950729 3.0712483 4.3516946 -3.1743662 -2.4351811 2.7715364 3.5071084 -4.35938 2.2940743 2.7083685 1.856405 -6.1827393 -2.9379094 -4.9344783 0.82391447 -3.5567794 5.7806225 6.5424514 6.153025 -2.720875 -5.9519277 3.647699 3.3605423 -0.6467428 -1.5067466 4.1711564 4.2444644 9.037893 -4.9625015 -4.514643 -5.594384 1.211899 -1.5257434 1.3164715 7.8920603 0.44871247 2.493629 -2.5158408 3.4647346 1.4043167 -5.568693 -7.5941777 -3.959282 2.4289012 -3.7777147 -1.0431283 6.1796284 -1.0779879 1.9134626 -3.3570106 -4.0658264 -6.224351 -5.7578053 8.832638 -3.8431711 -0.68080646 2.857973 4.152384 7.6587086 5.2541475 0.38098204 -10.214714 -0.29950184 4.6292086 -3.9949884 10.325027 7.2215905 -1.9453752 3.8702981 5.9828267 2.786668 -10.336334 1.5198094 12.503822 -0.012731615 1.1325147 -0.2741248 11.189735 5.74604 -4.7693467 -3.366708 -3.861501 6.0263515 8.640814 -7.1437697 -4.0679884 6.630286 -5.647648 0.37008253 4.9679 -0.21108738 -15.557448 1.7322571 -0.4256567 -1.603065 6.8606195 5.4200654 3.701176 -6.582735 -1.9430244 -0.50125086 -7.7146826 -4.156904 4.557954 -4.638358 10.595979 1.7246883 1.1910868 3.3470302 0.21667689 0.127878 6.221107 -4.155624 -1.744648 -0.1039577 7.601307 6.1771574 -0.59277296 -2.1913655 0.1138659 -2.7983968 -3.9774504 0.8502788 3.1696866 -2.8160262 -0.4958949 5.3127275 2.7393186 0.7611968 6.658503 3.6887867 -2.0250044 -2.4293709 -0.25324336 0.6098108 -2.2382329 -3.0356855 -0.45521668 -2.3126025 3.209073 -2.1719077 0.8802612 3.166101 1.732783 3.1953764 -0.8938183 -3.2982528 7.4591675 1.0993311 4.304196 5.388545 4.3375754 8.458795 1.8756211 4.106925 0.32691604 5.830204 0.21731623 -2.1799524 -0.4512317 -11.09713 -3.0621898 1.5290272 -9.743702 -1.4056606 4.512986 -5.517102 -0.49485767 -1.9444053 -0.49115607 5.514106 0.63127834 -2.7334843 2.729517 -2.9627013 2.0714784 1.4339118 1.9070723 -1.4084836 1.0743159 -7.2505507 -3.4302523 -2.341179 6.1601787 0.7722641 2.166163 2.3403957 -1.1080381 2.0910473 5.661726 3.1110067 5.1689825 3.7478342 -2.2880304 -2.603553 2.9650948 -3.80565 -0.6254878 -3.3386245 2.9929514 -3.8719895 -5.028605 4.703794 -3.357342 3.597994 -0.022685103 0.3206339 2.8453236 0.8285476 3.031222 0.90066683 -2.0803726 2.7867947 11.635129 1.7830005 4.2684903 -2.3238719 0.49093804 -0.68763286 -1.6636139 -2.3295958 0.061591916 4.2847157 8.07845 -1.9714717 -1.2529944 1.3256912 4.5795875 0.34920734 1.4148488 -0.14282313 9.177617 -9.079401 0.10007495 -7.453629 -2.049875 4.33856 0.6729654 1.8677971	6,7-dimethyl-8-(1-D-ribityl)lumazine(1-) is the anion formed from 6,7-dimethyl-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups). It is the major species at physiological pH. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a 6,7-dimethyl-8-(1-D-ribityl)lumazine.
70678788	3.6928804 6.7273383 4.133194 -14.165213 4.2138324 -8.722048 -4.535745 10.453983 -10.45427 5.3524175 9.662809 -15.818028 0.99939704 -6.8441095 -3.9559538 -7.218261 -4.337038 8.611067 -15.526377 -1.3867812 -11.198365 -7.5788307 0.004515618 -23.491135 -3.297883 14.532152 1.778529 12.358021 -10.019948 -9.879644 2.9464693 -9.505913 -1.705569 10.498256 10.987493 10.6646805 -10.298698 24.917805 -4.7468305 13.556505 -4.7209167 -17.235762 -0.90379834 -3.4084487 -17.26498 -0.8009051 -5.390761 7.1193814 -1.308905 13.336248 11.9895935 6.8821583 10.2297735 9.760591 8.83816 -12.656881 4.7772202 -1.4404187 1.1365998 -5.493034 -3.580136 -19.419693 4.5232778 21.95439 10.888537 1.1469953 -1.1293797 -2.4300404 3.8518677 -2.7326634 -1.7581835 -3.6255562 -7.6714745 10.475269 -4.5192494 0.52259266 -1.0131226 9.4314165 1.505408 1.9856972 -13.455997 -4.0113525 0.955692 12.724145 4.862358 -1.4898307 7.4767632 6.0346723 21.880281 -9.198457 4.981694 11.37954 8.636738 -1.803329 2.9417853 -0.5744263 1.773719 0.6480258 8.617352 14.354962 9.552703 9.297992 -8.961276 -1.5483719 -14.282222 8.238416 2.1354206 5.3226256 5.993179 16.05794 -9.094784 9.737703 -13.474976 -3.2177339 3.5217724 -3.447254 -2.9386573 7.66169 10.700807 17.203398 19.658386 8.148828 -14.216282 -1.0380383 6.3985023 -23.713476 12.062176 19.12149 2.6175752 10.098548 20.267578 -10.949038 -7.0118556 8.640863 11.912411 -5.226426 7.5326886 4.7992687 24.548277 -2.8155208 -12.514081 1.9598681 2.1955912 9.485868 20.06391 -26.221907 -9.1314535 19.210243 -14.396902 3.035659 6.14325 -0.16496663 -11.483743 6.065849 -9.937399 5.9989247 11.054783 18.140305 25.725304 -1.020462 -17.051147 2.840914 -11.104351 -13.611104 13.512468 2.8110135 11.432766 15.1945 -7.8972673 13.508188 6.8636775 16.29411 -2.5558925 0.6840972 -5.23635 -1.5445894 25.000181 11.341427 -23.87722 -25.423267 2.055348 2.1337278 -8.502201 4.3364058 13.4395075 8.267846 -2.47174 0.995712 10.272332 16.93314 4.7371416 21.919884 -6.63791 -1.3298516 -1.1711831 2.592977 0.7171334 12.949725 9.408984 2.2958226 -11.427999 -2.0851073 6.5466714 6.7504573 3.216784 -14.690164 0.9012729 1.3295975 -0.22694136 1.4240696 -6.493557 -2.0935907 9.390894 -15.536144 -0.15924406 -0.018066227 -14.136938 -2.7062907 14.899779 -7.1568484 -5.9971294 10.232218 -8.457395 8.653343 -31.511599 3.6230965 -8.975735 0.9080635 -12.842753 14.306601 -1.0571976 2.4793477 -11.301968 -7.570904 1.8081291 0.38747925 19.052443 2.2328043 -7.899579 3.1983523 -1.1368155 -6.6078677 6.5213523 -4.596385 7.906372 6.6257334 4.5367017 -5.734762 -7.554347 13.447831 10.945953 -1.4066094 -1.9138091 4.677619 2.411348 -6.686231 10.606673 -13.249762 -12.301409 -7.326354 2.8974917 -10.510159 -0.96706784 -7.275973 10.145802 -0.4218238 1.2390265 -11.44219 14.770763 -6.2312655 -8.987542 -7.2951407 1.2984589 3.7834933 2.44799 19.125952 -8.215524 -7.875362 12.754859 -7.120177 -9.455649 -1.7980404 -4.478505 -3.9585433 16.834076 6.8690014 2.3445125 0.02628982 12.216477 9.790078 15.651153 3.9710054 11.715053 -1.1116177 5.65671 -14.822829 9.479775 -0.7482567 8.412554 9.681383	N-(octadecanoyl)eicosasphinganine is a ceramide that is the N-stearoyl (octadecanoyl) derivative of eicosasphinganine. It is a C20 dihydroceramide and a N-stearoyl-sphingoid base.
5288409	-4.2054353 19.208368 11.432321 -0.19947736 2.0860348 -48.773975 4.7709413 -1.2799225 30.273575 9.409018 -2.8768277 -13.371351 -24.792519 20.360588 13.207068 -7.310041 13.0285635 -19.481459 -59.279392 27.889894 -13.429978 -33.228283 -26.185823 -11.698044 -23.309532 6.2913923 4.177922 13.923204 4.14956 -11.942244 5.1340213 -3.114402 7.6312423 20.59594 42.81003 -2.304157 -12.521162 23.906017 4.841136 -0.95079577 -28.835072 7.286463 -5.7067704 3.2376735 -6.2358375 1.6402338 -2.6331732 17.273994 -2.1649833 50.41103 15.910955 -7.4717207 23.487356 1.4285339 35.29599 1.1846541 -10.289781 21.85431 -9.662134 -4.867407 8.81135 -18.40432 0.2023192 13.5574255 -12.756679 -2.7520669 8.153005 10.7774 -3.5493598 -19.913502 1.240067 11.500391 -19.355614 11.797248 2.0662353 -15.997406 -38.252354 28.884022 -4.0756392 4.8730564 -17.939655 -16.824308 -11.648431 5.5739017 11.590029 -2.842682 23.240803 6.729929 17.2678 -9.305365 -1.165027 -2.597178 -1.9488904 4.253682 -2.2393746 -14.313217 19.226805 8.846613 0.32387817 -8.556858 22.081318 -1.3280071 -32.66157 -0.37083825 23.382853 11.812677 0.18781528 6.077934 4.808779 8.4254675 -16.019356 16.3897 13.341404 -6.5551395 35.598293 -23.029362 -12.044074 10.32147 25.456902 19.096636 24.213034 8.311029 -30.140692 -8.360661 13.252936 -47.358902 35.918278 17.923626 -30.365482 17.849354 -1.373886 8.002405 -25.679543 36.827248 52.00592 12.513447 14.744755 -8.127478 32.957905 32.123432 -21.987778 1.137858 11.270474 8.778447 53.194416 -14.658855 -19.869787 37.36928 -30.443644 6.943095 23.961554 10.173002 -22.00602 7.507859 -1.6323478 16.764194 44.19122 24.024292 45.685368 -9.79957 -41.793503 3.1212928 -19.167074 -0.6636172 14.106706 -5.568199 69.27468 16.014345 -23.112043 -0.91839015 18.593155 26.190048 19.317156 -7.985748 -7.6924763 3.6572633 27.786617 26.800327 -5.9119425 -2.2569761 -27.439623 6.181795 -23.44733 -0.7797332 2.689413 -10.265133 10.667374 -21.599947 7.836505 -3.6755674 14.528259 12.97281 4.3607574 17.663197 1.3557451 19.451527 3.185491 1.9556551 4.291586 5.387318 4.8767433 -2.2766147 13.629786 31.543638 14.5792265 -2.5758748 -8.512272 1.5134878 -1.1393994 20.963501 5.3565464 -5.616151 -20.501558 -10.417621 -13.815583 18.936815 -4.3125496 1.7891955 11.829687 -17.437048 -6.9406724 -6.2683444 1.3806417 23.030584 -8.7248745 -25.277716 -23.513077 5.4517937 13.63723 9.406366 1.8151292 6.277089 9.2382765 5.985229 -7.130764 2.0826752 28.75613 -1.5502846 -32.95018 -14.363906 -10.106966 -5.915106 -2.0950694 -3.5478458 21.293695 7.333049 2.861168 -17.41312 -5.3248873 -4.9675717 7.292136 7.568977 -17.17014 13.147596 18.76344 21.298658 -1.2069603 -36.597603 -17.460407 9.759923 -19.298475 -15.328225 7.9013834 -1.4091653 5.006645 -11.304776 18.015512 11.29703 22.046354 -3.261844 2.6818228 2.6254647 0.83942914 0.7054665 38.12389 36.064194 -2.0129447 -17.040968 16.900139 14.771123 4.3640394 -9.447699 3.2216747 -0.7770001 24.14659 -21.382751 -15.260807 -11.518584 29.576515 9.127894 7.9416203 -12.12552 41.537712 -2.1473076 11.666835 -32.992107 -4.6984944 -9.924482 19.556223 8.684423	Alpha-maltohexaose is a maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.
70697803	3.0448966 10.647323 -0.04038731 -10.033258 -0.46473682 -9.4106655 -8.16382 8.787008 -5.155604 6.995065 6.9307513 -15.789782 -1.3061675 5.5913963 -1.2380476 -6.053077 0.99358803 5.0884438 -20.018566 4.1259995 -11.279914 -10.943159 -6.932073 -17.022285 -7.768221 12.223988 2.4131093 17.065348 -7.49375 -10.936444 4.2493405 -8.183926 -2.4007628 10.471092 15.283177 8.203137 -5.170424 16.766302 -7.645829 7.012562 -5.248444 -9.458093 1.6124201 -3.7008092 -13.105846 -1.9341294 -2.3532434 4.1971455 -1.6708057 13.96042 10.805283 4.0933886 9.807206 6.721909 7.008715 -6.33611 3.2563875 1.5182816 -0.07697947 -4.599425 -0.66733557 -17.571844 3.1972246 19.182344 6.5300813 0.40238878 3.9275274 0.7346172 3.5976806 -3.9918253 0.6695386 0.6215831 -7.9166307 7.055372 -2.6377254 -0.0005429387 -3.6159418 14.305973 5.718272 6.607839 -12.860452 -2.510627 5.2357697 10.733125 5.56504 -7.140186 9.8233595 2.493343 22.814262 -9.814901 2.5062103 4.097326 6.113535 -3.7144585 0.2583209 2.6734688 -0.61195475 1.5958095 2.930039 7.7223086 8.174692 2.6878822 -12.914083 -4.143496 -3.8085763 7.063901 -2.5217607 4.18172 2.3308427 11.673824 -8.847185 3.1163218 -10.661141 -3.0906296 6.542264 -4.2333126 -5.0908337 5.4517055 12.054307 15.834034 15.056686 7.4249034 -11.424333 -0.51391697 6.9092956 -22.313658 14.759208 18.445751 -5.7666006 10.003746 18.082943 -5.6613793 -10.773615 7.136768 16.973509 -4.7736497 5.015401 5.139921 21.114056 2.1720078 -10.327004 -0.5102645 1.5750641 10.634856 15.432722 -21.688332 -6.0033965 14.544536 -13.435603 1.5631607 2.9487138 -1.8707038 -17.413326 6.7558465 -4.3681192 2.5312157 12.255046 15.296601 18.932556 -3.778496 -15.428657 4.6783957 -8.002224 -12.894617 9.5570545 0.98789114 14.591979 9.918941 -6.470681 7.7196665 2.306837 14.441926 1.0225393 -1.2090931 -6.851152 -1.0687158 18.212679 11.663526 -15.258278 -16.733646 -0.19759922 2.371635 -11.887809 1.5772744 11.33926 4.4003887 -2.5534537 1.0476421 11.736373 13.048375 4.3126173 18.855196 -4.1394243 -1.5750098 1.2168617 4.2723775 2.223075 7.076995 6.621045 3.1050215 -4.77527 -1.636753 5.546162 7.657216 6.0860596 -7.895195 -1.1321409 -3.508475 3.2819977 1.6043341 0.08797869 -0.19744334 5.080699 -12.472872 -1.9867537 1.0934279 -7.035716 -3.35435 9.623782 -8.048036 -3.0277977 2.7836208 -5.7549725 8.201319 -24.921177 -0.8021545 -9.514931 0.9326549 -8.357196 11.469185 0.42824158 2.877593 -0.81858736 -6.675672 5.1361527 -3.0974777 16.014492 0.76203144 -7.9460864 -5.40355 -5.193017 -7.601802 0.24997738 -3.5962775 9.605583 4.9924316 0.89304703 -3.805009 -7.6870723 7.3168745 12.683923 3.7898738 -1.1007478 10.565989 1.1722755 -2.7662928 13.132109 -12.294998 -10.16597 -3.0649297 0.8142157 -7.347237 -2.8067195 -3.9859252 3.5814104 1.4765661 4.403607 -8.000784 13.330137 -3.6083205 -3.552877 -6.165891 -4.3691416 1.8546565 9.446548 14.521653 -3.409223 -4.733518 8.718722 -5.2003937 -12.033288 -0.8405014 -2.2436411 2.79187 16.375801 0.67678106 -6.972925 -1.846506 15.400886 8.879911 7.4744763 1.6506033 16.586775 -6.2259774 2.3010287 -17.117132 7.132154 -2.613494 2.76704 10.69361	Gigantetronenin is a member of the class of oxolanes that is tetrahydrofuran substituted by a 6-hydroxy-7-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)heptyl group at position 2 and a (8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl group at position 5. Isolated from Goniothalamus giganteus, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a member of oxolanes, a butenolide, a tetrol, a secondary alcohol and a polyketide.
91852601	-2.3271272 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111874 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.50187683 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.723725 1.2086356 -8.1484165 -18.997438 14.477347 -2.0348854 2.1492689 -8.80338 -8.832501 -6.049773 2.815163 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550178 -0.08778374 -4.3583045 11.021787 -0.6258318 -16.698608 -0.21127227 12.198044 5.784292 0.05041632 3.8765006 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214168 -0.7663039 4.587366 -12.976499 18.285799 26.465326 6.083322 7.5749354 -4.065649 17.140242 16.221905 -10.916314 0.7550254 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.4320884 12.275757 4.8924313 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642931 -0.6868724 7.006269 -2.864933 35.146343 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892765 -3.8947146 -3.8307428 2.0962121 14.1577635 13.696691 -2.9476357 -0.74036986 -13.8894005 2.8463151 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.7425303 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.1850421 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.170643 10.499932 2.9981654 -2.3677127 -10.28207 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391006 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862262 14.385743 -0.6558532 -16.437561 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576841 -2.7598069 -2.56999 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322753 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.26779562 0.45074916 19.15846 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264681 -0.6336344 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->3)-D-Glcp is a glucotriose consisting of two molecules of alpha-D-glucopyranose and a D-glucopyranose moiety joined together in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a nigerose and an alpha-maltose.
5462236	-0.50800216 4.095252 -2.0224986 -3.557982 -0.8555683 -9.393519 -3.0956032 2.477438 -1.8350159 1.8586588 5.2000732 -7.2482767 -0.33950964 4.4948373 2.119523 -0.91188157 2.8559732 0.82976997 -8.610385 6.7718554 -4.861668 -5.369583 -7.2905917 -6.0734477 -3.450591 1.4455651 0.4438774 7.712788 -0.6630043 -4.0191903 2.5701597 -3.0534518 3.5573094 6.4036803 4.167501 2.5546472 0.571286 3.853649 -0.98602533 0.61816514 -4.875394 1.9397172 1.6044207 -0.18164423 -2.3055859 -3.8266525 4.9292607 -1.961734 -0.9351517 5.0232654 5.5224905 -1.4742522 3.4650867 3.3075824 3.477363 1.1098047 -4.1429596 0.80023277 -3.1174953 -1.2027097 0.9978616 -3.4193773 0.5301582 6.7386274 -3.7275052 0.9938499 3.2621582 2.3947635 0.5755877 0.796818 0.52552533 3.2793515 -3.3212583 -0.52239895 -1.5297879 -2.7473545 -8.1627245 6.498698 4.6873865 4.549839 -3.305163 -4.0783844 0.1607326 5.2219462 1.7429858 -5.455754 1.4084597 -1.6174769 10.197377 -2.3243067 -1.572741 -1.9765979 -2.4248047 2.5582414 -3.2154112 2.409384 0.3508296 -0.6429118 -3.331264 -0.6583832 2.5319924 -4.581275 -7.590344 -3.281026 5.4403343 0.5231163 -2.7262013 -2.9598653 -0.054311983 5.801453 -2.3080914 -2.260083 -2.2701418 0.64805377 6.4068217 -6.1531267 0.81745714 3.2944422 4.307976 6.1263313 1.7601535 0.73711956 -4.0732565 0.6079816 6.510948 -9.45336 9.99638 7.6753736 -1.9277394 3.0050788 4.2719316 2.0969565 -9.664014 5.7882113 9.687083 3.1870294 1.377825 -1.6934401 7.8457527 4.5974317 -1.243 -0.7550927 2.9453163 5.2011747 7.933494 -6.763482 -3.4889178 4.922181 -8.21696 0.47041348 2.9141634 -0.9389705 -7.9527516 1.4429094 -0.5851589 -0.65551835 7.7342806 0.81822443 3.3326368 -5.1095295 -7.65003 -1.089761 -4.716384 -4.0393386 1.5204309 -5.543156 12.677784 5.3630333 -5.172086 -4.030955 -1.6364443 2.4249084 5.827198 -0.1804098 -1.1992598 -2.534392 6.47924 8.041274 -6.142416 -0.6031494 2.6764812 -0.40537876 -6.91885 0.38184243 4.5901732 0.74594116 -2.6777227 0.05532086 1.2708616 3.138393 7.9613314 0.38598144 1.1028022 -1.6379967 -4.000873 -0.017579094 5.258943 0.6233674 1.7675773 1.4258647 1.0528903 -4.3683696 2.9535377 5.8531466 1.1902841 -0.87388337 2.1052752 0.4121764 2.2250876 4.5307336 2.2645726 0.62748694 0.5500401 -2.6412745 4.977955 5.095202 -2.2405324 -0.30717617 -1.2438477 -0.83329344 4.829551 -4.934134 -6.3198004 -1.2335993 -6.778111 -3.1870513 -1.062643 -0.610467 -1.9159166 1.5205761 2.3895798 2.6134796 -0.12494151 0.064806715 0.84616554 1.851356 -0.5270973 3.1968455 -3.2503195 -1.484276 1.2754319 -6.394836 -6.690386 1.2895646 0.25922734 -4.175492 1.700851 -0.030307531 -7.0097785 -0.59793216 7.03608 7.250074 3.54841 4.029441 -3.698748 1.4725108 4.6345553 -6.7685513 -0.68282413 -3.389608 -2.5148864 -4.8886223 -3.248051 1.11003 -5.751873 -1.0729228 -0.1289452 2.1726472 4.3422213 1.5098814 -0.9413067 -3.0823665 2.5935118 5.997458 10.214674 -4.240353 0.8659163 1.7774239 -4.3293753 -1.1284746 -9.291522 -2.6883051 -3.642304 5.6285024 5.582565 -5.7773395 -1.3048197 -1.568295 6.4588394 -0.21196592 4.886245 -3.0852327 8.854238 -3.7432053 -0.2557553 -8.732036 -0.26545954 -3.0071507 4.203235 5.387812	[3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]alanine is a dipeptide consisting of a modified L-proline residue attached to L-alanine via a peptide linkage. It is a dipeptide and a member of benzodioxoles. It contains a L-alanino group.
92136138	0.58113676 5.3826146 -0.64632046 -7.497094 2.5442705 -7.0042067 -5.9254785 5.187877 -7.775077 2.56613 8.30052 -8.946258 0.8750785 -1.917256 -0.5314355 -4.5836945 1.4854735 0.8508463 -11.257103 3.4710512 -9.355227 -6.194222 -0.14453514 -12.470712 -0.5986228 5.6041665 1.3456721 8.261718 -2.6037219 -9.500347 -1.9118345 -7.061777 2.1885712 10.201839 3.0362017 7.510264 -0.87837124 10.125856 0.7543556 7.1305523 -4.5112815 -6.3256927 -0.10682139 -5.350748 -7.7709684 -0.0044177743 3.0735385 -2.9834342 -2.272495 6.641885 8.147147 2.073773 7.6152797 8.059221 5.5890107 -1.589569 1.1258563 -4.483942 -4.0571566 -1.8038487 -1.2837206 -4.606867 4.032548 9.4517975 -0.073871106 4.031146 2.3999748 0.23787613 0.9987713 1.3631432 1.1009876 2.8670094 -6.4545364 1.7508551 -5.304033 -0.694641 -1.2720432 3.1541011 7.2548475 5.529069 -3.764291 -4.7881894 -1.7070049 3.9953067 2.4639194 -2.1619809 1.5840267 5.080882 9.807268 -0.7110084 0.96521926 3.3180785 0.11371444 3.1433434 -1.0911827 2.593841 0.30648586 -0.09637135 -0.7249759 3.7794967 3.5493379 0.63523114 -7.354282 -3.300819 -4.0419426 2.4457045 0.31353104 -1.3266373 0.46818954 8.35347 -6.2874484 -2.361072 -9.367135 -2.8664665 2.1367176 -2.396054 2.8706164 6.5378013 1.3824687 8.355138 8.873383 -2.6774766 -5.89596 -2.6124098 5.6300673 -10.380651 9.649239 9.477259 1.6971635 5.2015295 12.396661 -4.512678 -10.7529 9.386763 7.9257026 1.7084405 0.5927657 -2.113856 12.307196 1.1656555 -4.2562523 -0.8125531 0.046942726 3.9490464 8.989678 -14.270622 -2.7617385 7.391171 -8.291894 2.0032744 4.683752 -2.5402112 -9.367167 2.5062473 -1.8060381 -1.806054 8.891573 2.8741562 6.905535 -4.6300654 -9.081843 0.51774734 -7.2243533 -7.1417994 6.0238023 -5.5970078 11.961726 8.834096 -8.259666 3.1597683 0.60620916 5.462337 4.2355156 1.7158167 1.1294827 -5.0516753 11.391311 4.7007666 -12.093534 -10.411855 7.275665 1.5360379 -7.063632 2.3682213 7.857786 3.1331844 -7.328029 5.494745 1.621395 5.9722347 8.844241 8.309921 -2.1032968 -0.9679526 -4.804608 -1.8322093 4.3325543 2.9436984 1.0268872 -0.9358168 -3.2407227 -8.402671 3.448307 5.137791 -0.034894608 -3.5535736 2.1772792 2.5240607 3.2032964 3.222007 -6.1010275 5.025798 7.3757877 -4.9899135 6.2593737 0.5712557 -9.05213 -2.2276218 2.6286786 -0.8594862 0.9876752 -1.189606 -8.519982 3.091628 -13.25112 0.8918437 1.5937783 -3.3676107 -3.412517 0.7536765 3.3180382 5.291337 -4.7975254 -4.0010304 1.8556707 4.5695066 6.255412 -0.71600723 -2.6116104 4.7292843 1.7499532 -2.7944543 0.4718616 0.49862018 -0.20537454 -2.637224 6.23887 1.1822515 -8.110794 3.9047558 7.634859 2.9629672 1.916651 1.7278085 -4.381213 -3.5838015 8.78732 -3.610947 -0.46132004 -7.162545 4.429355 -4.0573044 -2.0797696 -0.3369435 0.3335725 1.9275444 0.27543145 -1.6821706 7.850861 0.34222138 -1.4233173 -4.349518 6.1963463 8.118736 9.446748 -1.6944264 -1.7002327 2.49116 0.66740274 -2.2429674 -10.893585 -3.8943071 -3.5295756 2.4689863 7.01691 3.4266343 5.731917 -2.9264603 4.397385 -0.3322126 9.69556 4.375301 6.243079 -5.337586 4.1188273 -7.990679 5.1588464 3.7281172 4.8550396 4.8600817	(R)-lorglumide(1-) is a monocarboxylic acid anion that is the conjugate base of (R)-lorglumide, obtained by deprotonation of the carboxy group. It is a conjugate base of a (R)-lorglumide. It is an enantiomer of a (S)-lorglumide(1-).
46878420	1.404362 2.739139 2.3356202 -4.7313447 -2.4051893 -5.8260803 -1.0450035 3.2475505 -1.2774526 2.3683321 3.431157 -3.4859705 -0.17887858 -3.0277598 -2.8246033 -4.013182 -1.4101856 1.0694512 -3.069046 0.81539154 -5.4757485 -4.273152 -3.6304395 -5.298862 -1.2741747 2.7139719 2.4286363 3.0727067 -1.9357827 -4.65242 -2.1758504 -5.8256936 -0.036568407 3.6067224 3.3466868 1.4719243 -0.26749533 4.831661 0.54416925 6.4961324 -2.9389927 -3.000124 0.4199066 -1.0469655 -4.6210146 1.6668348 -0.22646594 1.6623156 -3.061386 3.0483537 6.243018 0.058683738 2.947913 3.4502814 3.1688194 -0.7425633 2.326199 -1.8930751 -1.753416 0.3402009 0.22465068 -2.5788145 0.66658586 2.6072114 -1.6285843 2.1293263 2.3483603 -1.2414364 3.3921041 -0.14077987 1.7043406 3.2578664 -3.9821157 -0.4419795 -4.3076763 -0.8605825 -3.884653 0.5238836 -0.6031835 3.056685 -3.338098 -4.4808226 -1.3392998 1.0633255 2.030657 -1.8839194 0.41887492 5.544819 1.3912315 1.1061485 -0.5959985 2.6267946 -0.32333386 1.6246161 -2.9425297 0.8373337 1.9935389 -1.3835884 -0.7200743 -0.25478396 2.2329886 0.30751067 -3.0345037 -3.226098 -4.3528314 -0.500806 -0.2675488 -3.089642 0.18543762 3.4742289 -2.1133788 -1.306154 -3.9313474 1.2717489 2.3054695 0.09252982 1.8755126 0.13885188 2.7248678 2.6563723 4.9826026 -1.2534428 -3.4081078 -1.9373454 -0.0062211603 -5.129631 5.134942 5.842726 0.55578834 1.2143356 5.4103274 -1.4037118 -3.3669553 2.3215554 3.2092175 1.5979458 1.026754 -0.20151228 8.542816 -0.029099375 -1.4296107 -0.12619981 0.6701772 5.3937864 5.793778 -6.325588 0.34448037 3.9321249 -1.778633 1.7379445 0.6892465 1.9502527 -5.195542 -1.5708216 0.42248204 0.9832904 5.603657 3.4135096 5.0820637 -0.32564032 -7.782777 2.017296 -1.3096851 -4.63119 1.8851725 -5.65553 4.608333 2.8519948 -5.388867 3.9640763 1.6718442 3.6592183 0.3943913 -0.10424644 0.5733853 -1.9190733 6.3565154 3.8476589 -2.4361098 -6.987211 4.7551303 0.26345587 -3.8120449 1.5413954 2.0296292 0.032668598 -3.1655247 2.13928 1.5642152 4.198518 4.5601883 7.6939797 0.08651261 -0.7520076 -4.689365 0.4036836 1.8073026 3.3232656 1.0623556 -0.3702942 -6.25052 -0.20840672 1.8270215 4.5846815 -0.44982496 -1.7344317 2.101583 1.8413324 1.7272013 3.83054 -1.8550124 -1.0226291 -0.1539256 -2.5760522 2.3705206 -0.16021669 -4.626065 -2.4687314 3.5680768 1.44325 0.464461 3.438833 -3.865712 2.7152038 -7.697955 -0.43733862 -0.5974978 1.3255253 -4.159792 2.2029681 -0.08099003 2.6792226 -3.8296175 -3.2487874 3.0495887 0.5060362 5.8810353 -1.3037502 -0.93790877 0.7652743 3.3251343 0.7848104 -1.1753947 -1.9911002 2.1853395 -3.074163 -0.45257762 2.387262 -3.193673 1.852266 4.864815 1.4630766 -0.66937923 1.6228272 -0.7732005 -0.06555591 4.245863 -4.887899 1.1087724 -2.0420046 2.3862386 -3.8067336 1.5689498 -1.7047708 2.1500752 1.8769875 0.5043094 -0.11906053 4.4099755 -2.5185921 -2.6601381 1.1347672 5.4018993 4.389074 4.535025 1.8980455 0.9150053 -1.8501409 -2.3859727 -1.6170027 -2.8954446 -0.03640899 -2.6997237 -2.3426962 4.6678014 0.174943 0.57312137 -1.3481946 3.330357 0.2228576 8.274159 2.1585374 3.626232 -2.3589773 0.61757493 -4.3181987 -0.03298843 -0.14836448 5.0222726 2.5836573	O-succinyl-L-homoserinate(1-) is an alpha-amino-acid anion that is the conjugate base of O-succinyl-L-homoserine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate base of an O-succinyl-L-homoserine.
439538	0.79201275 4.425486 0.2913147 -0.63684046 -1.4568236 -11.454583 -0.513136 -0.90703565 8.3140955 3.6331055 -0.7566214 -3.1321385 -5.9726863 6.875533 2.5681067 1.7530231 4.9681005 -4.9362526 -15.027726 7.2846737 -3.4639113 -9.86817 -7.657944 -2.7801375 -7.2473626 1.3328978 0.36490092 5.7570224 2.3860862 -2.1758876 3.7085295 -0.55023336 3.1817303 6.160353 12.127531 -1.2193674 -2.6673052 5.2456546 -0.9638663 -0.9258525 -9.741983 2.6817544 0.21965694 1.6833463 -1.0369959 -0.89327836 1.3484725 2.852007 -2.9582245 13.330773 4.7861753 -3.7571077 5.625703 0.080761634 8.348593 1.5747896 -2.6462004 7.438972 -2.3946993 -0.21337666 3.5056725 -6.2682056 -0.1863665 5.595289 -3.4442034 -2.292487 2.8823478 3.701715 -0.37339416 -6.861006 -0.41711494 2.4321566 -4.866179 2.8385491 2.248623 -4.4960847 -10.711405 8.768067 1.4030143 0.6995416 -6.0274606 -5.785362 -2.063451 1.6116097 1.6550089 -2.5818384 5.3279734 -0.2388282 5.9115806 -3.381565 -0.08070412 -2.1554523 -1.0697404 0.8158099 -2.8461764 -1.9440686 4.778318 0.27261764 -0.102770224 -3.8075657 5.933451 -2.0262978 -8.644338 -1.4015634 9.470113 3.199614 -1.4654164 0.36749953 0.55442476 2.8561337 -4.968602 3.5257764 3.9814324 -0.7992207 11.798504 -6.8513827 -3.1394413 3.7653372 7.9385657 4.2574253 5.7041345 1.6148223 -7.523966 -3.976898 4.1687136 -12.828417 8.633544 6.2757125 -9.876472 4.362591 -1.9751316 2.8200274 -8.244215 7.6399317 13.467882 3.0748496 5.048734 -2.6026757 8.043096 8.94608 -3.1073337 0.7900474 2.6349282 1.9068353 10.942927 -2.874919 -5.0950336 9.439873 -7.501434 1.1164731 5.0109587 2.562162 -4.5875773 1.7056731 0.25726792 4.084473 12.394897 5.5246973 10.930506 -3.66375 -11.830378 -0.31649217 -4.62352 -0.37560883 1.5554646 -1.4389466 17.408146 4.6309304 -6.222015 -2.2094114 5.5066266 6.9397697 4.7167478 -1.7139412 -1.8502309 1.3798186 6.2628884 6.445953 -2.668793 1.1756727 -7.3588347 0.62194574 -7.9257603 0.024099365 1.072244 -1.83807 5.241908 -6.9340587 1.7641693 -1.3731312 4.109013 2.8091543 1.9821965 4.228238 0.15293619 5.725426 1.4523826 1.2879782 1.5685483 0.78539836 1.195833 0.7073592 3.7878208 8.485051 4.4255037 0.32072186 -0.5180292 -0.09691315 0.018486694 5.0163517 2.2089107 -1.9776156 -5.6220717 -2.021664 -3.4412959 5.791829 1.1255586 -0.45786053 1.2887173 -4.955687 0.105074406 -3.3687656 -1.3173655 6.416528 -1.3611397 -6.9055047 -5.408084 1.9784667 2.932096 -0.0713633 1.9056143 0.6250976 2.5592792 3.47253 -1.7935263 0.7947992 5.866796 1.1268005 -7.2316065 -3.7161813 -3.329503 -2.9240525 -2.3579092 1.1919805 6.210555 1.5241272 1.2079316 -3.0286033 -1.9470183 -3.028375 2.1341724 1.9836565 -4.696051 4.535138 3.6299298 5.976833 0.9849036 -10.259866 -3.6813686 3.443869 -5.9424934 -2.7703192 1.3589524 0.04855694 -0.08608276 -3.0101333 3.778033 1.8004639 5.463521 1.1478405 1.009623 0.043065786 -0.16628909 0.44395792 10.445112 8.15722 0.72776496 -4.428701 2.2607064 4.391398 0.6112895 -3.6125383 1.1477407 1.1648195 4.7629976 -7.284002 -5.549498 -4.5165067 6.701185 2.399135 1.0081043 -4.83772 12.660608 -0.6000504 1.7817225 -10.661123 -0.53272676 -4.211412 4.3986535 2.3875399	Xylobiose is a glycosylxylose that is D-xylopyranose having a beta-D-xylopyranosyl residue attached at position 4 via a glycosidic bond. It has a role as a bacterial metabolite.
5320834	-3.8861017 8.352869 2.190269 -2.6735873 1.7685447 -25.162746 -3.05212 2.8513055 11.259097 3.0677075 6.753485 -13.549844 -8.124227 19.030586 12.346918 -1.4417001 10.535322 -6.6680036 -32.621685 14.464522 -8.419154 -19.030687 -8.123383 -10.257263 -5.3209105 1.4465344 0.5799202 11.8911085 -1.3334243 -6.264479 0.6923009 -1.1320678 7.9706383 10.463876 15.422461 3.8631334 -3.1624324 9.933815 3.7609608 -2.8017173 -10.817809 3.8066876 -3.0457306 -6.319604 1.0589484 -0.8117844 8.093497 0.96694314 2.511639 25.465855 11.237317 -1.8839422 9.657588 4.6303134 10.0746 3.543555 -10.269253 2.7462115 -5.278897 -2.6952734 -0.56692266 -9.053035 -1.7385235 5.047696 -5.1578155 -1.8876865 3.7545128 5.8080254 -3.5233333 -1.406884 5.3117685 1.6491429 -7.0517817 5.3012643 -2.0064297 -10.312978 -19.401598 21.519896 6.847451 9.175694 -4.9047556 -11.180889 -3.616007 1.4229518 5.061984 -1.876141 7.035676 -0.33539087 16.01843 -8.2751465 -2.029146 -8.822191 -1.0162504 1.2878486 1.9903247 -3.3378687 9.059381 3.1578152 -5.52079 -1.8477769 7.2202425 -8.689642 -18.77461 -2.1223102 13.936141 5.5950003 -0.1812001 -2.0933824 4.8063025 0.07884103 -10.753556 3.7926638 1.7305768 -2.1465402 19.997128 -12.600269 -3.2884092 0.6720737 12.071108 14.303834 13.146761 2.9887445 -16.267797 -6.4798098 12.268548 -22.34665 16.389376 11.772808 -16.618921 8.296034 1.8023651 4.5777636 -16.509203 10.907161 29.4175 10.750137 3.069089 -7.2230654 15.165881 19.0953 -10.189042 -2.1786277 1.0895629 9.005672 29.08546 -11.79874 -7.94944 12.693107 -16.098408 2.29294 17.711891 -0.5158431 -22.529924 5.5731916 -6.215044 9.5568695 20.760603 8.916634 14.172201 -12.302431 -16.29414 1.9792039 -7.556795 -5.0100164 15.379603 -4.935198 34.736065 10.048191 -8.214433 -4.7829576 6.519509 11.402771 13.6116705 -5.9038363 -0.5910541 1.081675 14.028962 8.970921 -6.1007776 4.175772 -4.854973 -1.0995393 -18.431255 -4.053754 5.259126 -5.8013973 -2.2571833 -3.4372075 0.8494146 0.13262038 11.545357 3.3857079 2.6121235 6.623802 -7.4636064 5.853666 5.0347385 -1.2726074 -1.456586 -1.759545 2.2820888 -10.144038 7.0497475 12.875913 2.5558593 -2.168749 -4.851927 -2.2639885 3.8919706 8.255847 -0.45153552 4.4978943 -7.0934324 -3.3874345 -0.24802105 7.7377553 -3.0400991 5.4648476 2.444316 -10.5107565 -0.5390619 -10.287344 -5.4174953 4.948274 -8.656881 -10.402358 0.4293057 -1.729862 6.998684 -3.6803234 5.1356587 10.86847 6.047952 -0.349514 -7.802629 -0.5474175 7.6422544 1.2307593 -11.0708475 -8.157295 -2.480144 -9.390453 -6.921439 -0.9173612 10.531223 0.34166998 4.324165 -6.87819 -4.077794 0.32463288 3.4245758 9.515757 -1.8560851 5.5031524 2.223893 7.0054297 2.6313145 -19.304699 -4.0465417 -3.900024 -6.6899433 -10.229957 -2.9703398 5.0815926 -6.7993326 -3.7264097 6.109808 3.3701556 7.5348353 4.9026976 5.5523686 -1.7114282 -0.51057035 12.523612 21.928137 11.481376 4.5808053 -0.5423666 8.46458 3.197604 -7.5860314 -10.6783695 -4.2419453 5.643039 13.734455 -12.9421215 -1.484853 -3.971991 17.819729 5.972806 2.8087575 -3.6236424 21.499912 -2.3692157 6.4711037 -15.2475195 1.7186371 -6.371449 8.961614 6.794304	Quercetin 3-beta-gentiobioside is a quercetin O-glycoside in which the hydroxy hydrogen at position 3 of quercetin has been replaced by a gentiobiosyl group. It has a role as a Brassica napus metabolite. It is a quercetin O-glycoside, a disaccharide derivative and a tetrahydroxyflavone. It derives from a gentiobiose.
6196	-1.762937 4.3281713 -5.6098695 -4.130663 -1.9317874 -7.9285297 -4.613616 2.7245753 -1.5386354 3.3882756 4.7399096 -7.099984 -1.0118686 6.315363 1.8947365 -4.5149364 5.7459826 -0.8907112 -9.477252 5.5981855 -3.4757092 -7.22438 -3.159958 -4.043233 -0.82736635 -0.75889516 0.5230994 4.908652 -2.899642 -8.013139 0.23593839 -0.3566177 2.835256 8.281817 3.8164449 6.8219967 0.08296634 1.0420265 -1.8346936 1.7164499 -4.1517634 5.018326 4.7781315 -2.5024655 -4.908592 -1.2321125 7.235181 -2.643382 -1.1833717 2.8500657 7.5082345 -0.48395056 5.2752943 4.711912 -0.3876018 2.2298698 -1.688413 -2.0120602 -4.206165 -1.7018732 4.324445 -3.9323783 0.3631892 5.1327724 -6.358034 2.9453747 2.5087824 4.4022665 -3.3727152 2.934491 -0.7836814 2.461339 -9.078602 -3.5319793 -2.96505 -4.3130417 -6.8641443 6.1677113 7.0943446 9.521497 -0.6215789 -5.6207476 0.60231006 5.815628 0.15833119 -0.9947745 2.7579613 -0.0070536435 9.702173 -3.5612373 -5.6484036 -5.1504426 -1.4314656 4.5406446 -2.6258934 4.946332 2.6099362 1.4469463 -5.6579356 -0.08625261 0.8021117 -9.440653 -7.466389 -2.184204 6.0046043 -0.20821343 -1.9883091 -4.8731093 -1.9174379 4.4879103 -4.156469 -1.1291327 -6.0949707 -5.019354 6.522777 -5.865802 4.791961 3.0938072 1.5891298 8.506167 2.1481702 -2.4877183 -4.7776494 -0.9066506 9.991909 -8.693353 11.483037 4.1254716 -0.8029113 4.188415 5.9727454 2.5623999 -10.860986 7.2645206 11.633218 1.2869035 -0.15678307 -2.9797645 6.9658613 8.019618 -2.489755 -1.6844594 -2.7930217 3.9055586 12.586757 -7.6747427 -5.3239837 7.679626 -7.154623 -1.0486916 7.8829484 -5.2510667 -11.586466 2.923764 -0.6278311 -3.92389 7.1285605 2.317107 4.255329 -10.752527 -5.905069 -1.3840665 -10.079466 -0.9314949 2.0985143 -4.422029 17.613697 7.1964955 -5.565728 -5.647463 0.0904446 0.6507037 10.53264 0.76996833 0.023852155 -5.380494 7.0081306 7.187871 -5.205904 1.0458589 4.1732435 -0.4920962 -6.1897745 -2.268576 2.1668503 -0.9100933 -6.3511095 5.3783917 -0.2336734 -0.46875715 11.596318 -1.224045 1.9437394 -2.6422637 -2.6721468 -2.611937 3.7737002 -0.07345528 -0.05136951 -0.061092578 -0.4838626 -8.954637 0.68404806 7.603017 -1.8543215 2.4961412 4.8889484 -2.8561358 6.5256543 3.6364408 3.5728781 5.0789504 2.7726672 3.9199233 5.8889027 4.315233 -3.2609637 2.2668526 -1.4522798 -1.6478219 2.91342 -9.223261 -7.656906 -2.3538828 -9.301665 -2.1597216 6.2548122 -2.5019045 -1.2137963 -0.6643452 1.6844435 8.275826 0.736461 -2.7495022 -1.2874234 1.2835753 -1.7557206 -0.4519805 -0.044747718 -3.062496 0.35759652 -5.009812 -6.564181 0.44721693 -1.1893402 -4.0716286 5.573082 0.81410027 -5.888086 -0.6897472 5.3489323 6.2471814 0.51425743 -1.3163792 -4.333038 3.8037767 6.4056435 -3.6850848 1.7690203 -7.472934 -2.2478032 -4.788325 -7.5295568 3.3597765 -5.6292815 -2.3188968 -0.040382802 4.4960856 3.4820087 4.2073116 2.5047982 -1.5677314 3.6178598 9.200448 9.3398905 -4.2381063 1.1990695 4.064119 -2.7565644 -1.6534522 -7.855789 -4.223916 -1.2122941 7.500031 3.8450968 -3.679154 1.115361 3.0294552 5.6942143 -0.2719871 6.919317 -3.982133 8.99143 -2.3640168 -0.12689453 -11.5288 1.5526918 2.8475342 2.1024504 5.2116165	Oxacillin is a penicillin antibiotic carrying a 5-methyl-3-phenylisoxazole-4-carboxamide group at position 6beta. It has a role as an antibacterial agent and an antibacterial drug. It is a conjugate acid of an oxacillin(1-).
25271601	7.831415 23.241516 5.273527 -12.861062 10.254601 -28.650684 -4.137539 21.094772 0.2259405 15.509655 18.415121 -22.96847 -1.1096355 4.831559 3.609469 -11.265176 4.194258 4.879932 -40.887444 13.152647 -25.191868 -21.13587 -17.87648 -29.556454 -17.992867 15.0892935 4.6484556 24.91388 -12.7784195 -17.803179 1.7360116 -4.5391984 2.4183767 21.009018 24.712608 13.431638 -2.2027411 33.12437 -2.991827 10.325191 -15.249607 -8.508611 -5.926874 -9.034663 -28.93659 -0.9498031 3.805065 3.8417723 -2.2565022 17.386824 26.18949 3.9667878 17.223322 15.880411 22.652594 -13.19168 5.0543957 -1.6483722 -6.7790747 -16.221107 2.39323 -23.92117 13.27856 29.110678 2.3878121 -0.8215866 4.18561 0.15352446 7.4656854 2.3311896 -0.27462387 4.7690916 -24.443989 16.625437 -2.6634564 3.8251379 -17.161327 15.04212 6.518465 7.5133867 -16.18267 -11.005367 0.26613176 15.816258 4.4141703 -3.9688554 16.903322 9.422672 28.390863 -15.650164 -1.6540605 5.279414 12.738014 1.9584844 -4.53961 -1.7918457 14.753874 -3.240545 11.531953 11.807991 16.012844 14.572918 -16.746943 -2.8434947 -9.432617 3.3065035 3.0046048 3.5969968 10.853272 31.028952 -22.368542 2.665658 -19.533684 -3.892682 15.415825 -4.7737155 -4.062748 6.2050505 19.233522 22.877825 28.266428 3.8698735 -33.590515 -1.17332 13.944046 -34.494556 34.394978 25.244759 -3.1020408 25.447872 24.9156 -6.6114326 -21.175604 23.22448 32.814636 -3.6006966 12.554077 3.8442562 39.667248 13.743738 -9.584421 -4.3004274 4.861715 21.359238 38.236782 -36.998047 -12.105996 36.614544 -31.552801 5.8845468 20.065283 -0.18460777 -29.402433 7.620615 -14.105698 10.286925 26.180302 31.344471 37.744465 -11.577697 -22.560385 2.9441848 -28.163301 -17.226536 16.269985 -8.884108 36.017216 20.661217 -18.990501 5.307508 10.383323 20.744434 10.833492 -6.0611672 -1.3059347 -6.869076 37.83179 14.083722 -16.020824 -18.590406 2.654587 -1.3804657 -11.394741 -0.6197279 22.97049 6.9685698 -4.042457 -3.8239198 9.545812 8.3472805 17.812252 24.365463 -0.92925924 -5.114706 -5.7467637 9.575134 2.5937326 3.813905 3.0637481 -0.47120398 -15.142428 -11.700624 15.729231 18.833214 5.4164863 -6.070823 3.067406 -3.5841298 11.7998705 13.628219 0.7367727 3.5479853 6.1790895 -5.895033 0.40439647 10.859794 -13.960323 7.1148005 21.185183 -6.3691587 -7.4991217 -2.8909535 -12.118251 12.783927 -35.555157 -8.019766 -11.495209 2.269429 -5.5578575 7.0215936 -1.0176284 14.466359 -13.008871 -9.607775 0.091781974 2.020701 29.15026 -2.6298604 -7.779451 -3.3337178 4.7619023 -3.8414133 2.6057005 -7.983465 16.589788 2.3966544 3.7729478 -12.421557 -8.294326 6.1941996 20.155071 6.884252 3.7885456 3.941903 -2.0787852 5.070728 10.288117 -28.6337 -12.884655 -6.383592 -2.1630547 -15.209599 -4.386021 -7.3396373 12.475529 -4.070145 9.209581 -5.491801 16.866287 -9.513225 -5.5464807 1.2126397 12.752067 -0.31097722 22.513884 17.179985 -8.664549 -18.480825 7.970526 -2.9541445 -4.1096516 -8.292269 -10.846986 -2.003515 21.179255 -5.896718 1.6575164 -6.2525997 15.118163 -0.10098741 21.681984 -1.8241146 20.672901 -6.0875964 5.645334 -26.17263 4.1805034 7.4929357 11.183657 13.071607	(S)-3-hydroxyhexacosanoyl-CoA is a very long-chain hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexacosanoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acyl-CoA and a hydroxy fatty acyl-CoA. It derives from a (S)-3-hydroxyhexacosanoic acid.
70678805	-30.885136 140.05191 49.833942 -47.077408 -19.674408 -242.0749 -17.346716 -3.4007337 104.9501 34.63186 15.558539 -56.597412 -106.07731 94.5676 40.955524 -21.178932 55.855526 -67.6594 -328.30167 126.51159 -91.07699 -178.74059 -131.00833 -92.64221 -124.23692 46.342766 30.990576 120.634315 10.346243 -87.99274 41.90307 -50.967766 15.959786 108.80231 233.92526 23.9099 -48.82339 136.74124 -5.760016 -5.6220016 -118.90062 13.58284 -32.354443 -27.80877 -68.00427 -16.352177 -14.146226 81.47947 -29.573793 250.44547 111.26943 -30.056557 119.99881 11.513484 166.56425 3.6957138 -17.998692 116.23934 -40.569588 -42.947243 35.216587 -122.2592 35.266796 125.93624 -65.912315 -5.273159 89.27407 29.22563 24.814772 -83.88685 10.607722 85.812164 -118.72225 52.704662 -16.178429 -44.00705 -188.65248 152.10817 -5.545455 42.152855 -144.61028 -76.17342 -39.83277 44.384083 78.399796 -42.50264 119.97865 46.960434 145.16946 -54.420525 -15.817412 -36.465202 14.891195 18.350964 -19.86735 -22.662394 85.627235 30.370031 16.030998 -23.632175 131.07129 -6.2771645 -153.23155 -41.330948 91.73992 50.366596 -23.942638 50.492077 20.903444 57.565125 -80.03806 32.537437 -0.9350796 -27.05897 170.93474 -100.22195 -101.27784 68.36061 142.15793 94.40894 120.75651 55.64104 -139.21268 -30.872004 62.097492 -269.5405 195.4167 151.13448 -159.1498 100.93033 15.816195 33.45247 -157.90059 180.81502 280.60263 24.79703 42.133476 -17.23239 230.26938 154.4913 -110.31761 -12.149987 45.332844 80.323166 269.28973 -169.06021 -76.80494 194.93362 -167.21432 11.951173 87.277405 55.740246 -143.82863 65.7725 10.023333 77.90177 223.13857 161.66121 244.147 -80.42943 -225.7867 18.318045 -95.86469 -47.70492 81.068596 -25.439562 317.1594 88.7329 -105.44958 31.308395 91.92849 140.87271 75.751945 -38.862354 -56.734856 10.789114 211.23457 172.84642 -74.08849 -52.276165 -117.99737 0.23343885 -143.41687 18.275135 56.640156 -16.167753 41.33479 -65.79647 64.4042 20.23815 82.16534 111.850555 33.36293 53.839138 20.262697 81.929665 63.801945 37.416348 40.033554 21.100538 3.798582 13.12996 89.61308 167.16997 81.64437 -26.75419 -27.465702 -27.009363 -6.8542085 71.73033 35.252483 -31.221216 -96.105896 -61.614246 -55.13238 90.036964 -20.343449 15.212601 102.694405 -70.614426 -18.075321 3.1509233 -17.38768 136.38715 -122.598915 -92.99112 -120.27287 54.66545 22.771288 74.60084 15.120592 44.827755 18.443209 -6.23996 18.643013 -14.5144005 152.23698 8.848718 -181.8572 -105.696655 -38.676468 -28.404907 -21.059275 -50.662052 144.3424 36.36265 -6.4566402 -85.444 -43.803802 3.485769 67.8568 44.234238 -51.056374 77.79119 90.44217 75.52205 30.030706 -189.14507 -79.86774 58.225548 -74.83659 -81.81407 46.91426 -6.3253927 52.07462 -37.642166 94.30542 40.014606 115.352745 -50.90551 -9.910484 3.401825 -18.712309 -9.269596 195.6335 231.96207 -16.11964 -89.88649 83.85405 71.88523 -4.0743036 -3.9487696 9.1154175 10.262248 155.97185 -77.09069 -106.83128 -43.21641 163.31805 56.11187 67.04868 -66.71721 237.2474 -60.496254 40.003963 -193.8415 -43.38952 -48.398365 101.141304 58.435566	[beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of a [beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol.
50909894	3.181283 12.293429 -0.15697268 -0.78394055 0.98843247 -17.637587 1.8947637 7.544436 12.865612 4.1992273 6.0747705 -7.370467 -5.6152606 13.043947 3.001769 -3.1250632 6.4664283 -3.819513 -24.903543 12.074713 -9.922978 -17.079245 -12.560609 -4.7721605 -10.392027 0.9410225 0.6026448 10.801837 -1.7375284 -10.54072 0.30836138 -1.559791 3.3687878 9.912436 16.648195 3.6851065 0.36868837 10.2067795 -2.550938 -1.681722 -7.9521313 6.2661066 0.40745628 -5.5156255 -7.390676 1.0114492 3.573185 2.456595 0.6281222 8.833029 13.243244 -5.976506 9.192148 4.9966865 13.707519 -4.7036543 -3.5272794 0.8586235 -8.686467 -3.0848174 4.6438227 -3.8154373 3.884748 7.2432075 -6.224831 1.5524187 4.3623853 5.4364448 4.2703943 -5.6446443 2.2677698 5.033559 -14.922285 3.5703082 -0.7463841 -3.7599592 -17.959549 9.738496 5.092112 5.363846 -9.023135 -10.170157 -1.1733447 3.813731 -0.03427297 -3.528677 11.835626 3.811565 10.0510435 -6.371757 -3.8234525 1.6223264 2.2964516 3.3638473 -7.637882 1.7769015 11.497585 -0.36611533 3.2764623 -2.98924 6.9785075 -0.14708677 -14.543012 -1.8504133 7.1625957 0.00020955317 0.07084209 -5.0791326 1.8633403 11.447551 -11.263616 -0.3399026 -0.4593174 -0.47903028 15.437318 -4.885814 -0.85827255 0.88673854 10.873158 6.990638 11.595927 0.59571236 -17.234154 -3.6723604 9.549893 -19.502163 20.161661 9.634295 -5.3994827 12.686345 4.9092326 4.123946 -18.122864 15.934288 22.411062 2.79576 11.304591 -0.31517723 16.824923 17.035261 -0.83449244 -3.6279259 -1.0076833 6.9686007 22.229055 -8.261562 -4.22117 20.830204 -13.524285 0.563541 9.774275 5.019119 -19.745869 -0.09557401 -0.30698785 3.287948 17.25833 12.12169 14.7957535 -7.3686194 -14.260716 1.4232893 -18.26919 -2.2906706 4.894681 -8.736034 23.875242 9.352847 -15.124904 -2.392246 8.605056 10.262983 9.558047 -3.8896427 -2.3296764 -3.9802597 16.673473 11.920196 4.548974 2.244576 -6.165048 2.6247606 -7.538146 -0.65308285 3.1139991 -4.6753564 -0.29696664 -3.435793 1.9669013 -2.4000041 8.757744 8.111743 2.987283 0.78155494 -3.84376 5.513493 2.2467449 -3.055955 -3.5198379 2.0893483 -4.533075 -6.419246 6.6022778 13.434728 6.9372826 4.6103177 0.6726123 -3.1375887 5.1176267 9.598303 3.9494753 -0.6588036 -5.89927 2.7873957 -4.3081517 6.332062 0.13701981 3.6134298 5.076645 -4.079602 -3.9804578 -5.9846916 -5.1483097 5.083499 -7.1818695 -10.859232 -6.2296877 -1.9031622 2.1691146 -1.3821006 0.017838523 6.4169083 1.0405959 0.42101228 -3.3980527 -0.5871048 10.483767 -2.084111 -7.491836 -5.9754286 1.5344194 -4.5869555 -4.6488204 -4.487017 8.500696 -0.71502703 3.8292413 -3.2622108 -1.8915073 -2.6533306 5.92609 5.63167 -0.005901456 3.4279938 2.03538 8.95269 0.68133754 -14.440412 -4.433364 0.9592105 -3.876377 -3.3260453 -2.0706847 -0.47801185 1.2440273 -3.6789732 3.374753 2.253202 6.063689 -2.3500216 2.3156428 2.4254985 5.4437246 -3.0602062 14.852225 8.475218 1.3672234 -9.402097 3.5483835 4.994002 1.0039421 -6.9387503 -3.7294493 1.9503796 7.8219547 -11.231921 -4.114851 -5.374751 8.968237 0.4894097 4.14612 -6.3048215 17.24922 -6.7562723 2.122846 -13.454541 -6.130964 0.54431486 4.37381 6.6747146	DTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose(2-) is a dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose.
5289373	4.7174215 7.203856 -4.4858427 -2.7976987 -6.6359205 -8.300069 -5.1831355 0.33078557 2.4742665 9.013064 6.859487 -6.4505396 -0.50472367 9.72629 1.8017161 -0.51779836 12.074973 -2.179025 -10.917928 7.7517853 -5.7594056 -10.577601 -9.54553 -2.1102383 -8.309436 1.5429484 1.0296929 15.436357 -0.97307944 -7.551653 -0.9893928 0.059652492 -0.25008294 7.7361245 9.888048 1.3840357 -1.5591891 6.984434 -2.294301 3.0336776 -6.329881 5.792303 10.286779 -2.5017006 -3.5301023 -3.9743862 2.1318874 -1.724225 -4.2633557 6.4585266 7.5989113 -4.872329 5.1507125 2.020819 5.2240415 6.0507894 -0.37493786 4.4329395 -2.6655905 0.30107418 6.132283 -5.9310384 -3.667453 10.547636 -6.052719 -0.16573597 4.268099 4.6349077 4.5862093 -2.954437 -2.5936508 4.241638 -7.2950344 0.24090454 4.6985626 -6.5246773 -6.2228866 9.318762 5.5192547 5.8546987 -4.9743195 -5.22935 -1.4358091 8.480192 3.082534 -7.408578 3.4324558 -2.1569526 13.617169 -6.1637464 3.3438601 -0.18863055 -2.3104882 5.077537 -3.9680076 5.2081356 1.8259804 -1.4286422 -4.0417137 -4.2062736 0.97597224 -10.670458 -10.963339 -2.2841942 3.7762256 3.7511559 -7.501491 -11.283987 -5.3062677 10.3426695 -9.253584 2.6534975 1.8512342 -0.21536063 6.481961 -4.930626 -0.10349709 0.7937999 5.465073 8.05993 2.8536098 2.6407924 -4.639573 -4.6402307 8.680208 -12.477782 11.959565 6.7757425 -4.085365 10.804442 6.588235 2.277993 -11.536809 3.7444115 11.068597 3.98857 5.3336954 4.2301083 12.67825 9.471458 -5.7772 0.29610223 -0.98633194 7.2782803 3.3912418 -9.075958 -6.631386 6.007433 -5.3783426 0.9242066 -3.3118546 -1.9478776 -9.586063 1.4067429 4.752039 -1.0957154 8.93002 6.173498 9.292375 -4.5511236 -11.493411 3.0230374 -8.145594 -4.6393704 -9.763714 -4.7254143 10.998964 3.8212447 -9.464715 -1.3631897 0.8516784 4.2215996 2.7378292 3.3494837 -2.4717882 -3.8062477 3.6291153 11.072134 -3.2107995 1.8405517 0.14195466 4.9812646 -10.753252 0.30775833 6.289527 0.49403054 -6.075333 1.9147369 2.4898636 3.558302 10.28016 7.714488 7.308072 -6.271832 1.1348642 1.6301813 9.771035 1.4934344 1.6227467 2.1726136 -0.12128577 -1.3280684 6.2290363 8.779401 4.732538 5.5645714 4.876656 0.39311108 3.2359014 7.945251 -0.23617567 0.19631487 -2.8751101 -6.9423404 5.7207336 2.1141872 -2.1206896 -6.1281743 1.1549765 2.1547494 4.419396 -2.877904 -6.6394253 3.8425672 -3.5126855 -5.505045 -1.4094656 3.8598409 -1.0780314 4.2124863 1.4619102 0.39877805 2.7337081 -5.032907 2.3462286 5.839434 5.8256354 -0.3632601 -2.573303 -8.274227 -4.598152 -0.8679833 -4.6276727 2.819504 -5.906673 -5.3422055 1.5684922 4.521822 -3.4783409 -4.29788 5.488286 0.914671 -4.0412927 1.2271032 -1.1121045 6.5733647 6.8662367 -3.876654 2.1536584 0.4358938 -6.054474 -1.6484296 -4.830701 -0.5007554 -6.8224173 -3.9023752 1.0810041 -2.1946504 5.449551 -3.2455423 -2.948775 0.10463786 -0.28181368 9.5582 7.8332896 -1.5070815 -3.4298906 -3.116778 -2.527685 -7.6744404 -12.221018 -3.2440908 0.8412471 0.7909836 0.80363 -7.5995445 -8.640087 -2.0354502 9.173705 2.757494 4.838374 -2.9968133 12.962302 1.4026576 -2.6336257 -11.534958 4.061603 -3.1939504 2.8199825 6.6084857	11alpha-hydroxyprogesterone hemisuccinate is a steroid ester that is the O-succinoyl derivative of 11alpha-hydroxyprogesterone. It is a 20-oxo steroid, a dicarboxylic acid monoester, a steroid ester, a 3-oxo-Delta(4) steroid and a hemisuccinate. It derives from a succinic acid and an 11alpha-hydroxyprogesterone.
5280369	-1.806599 13.507404 -4.4794645 0.43925327 -4.784945 -23.987432 -3.1916819 -0.9201949 11.647512 15.59468 6.4687138 -8.789839 -13.376854 27.174137 12.642446 -1.1668077 17.368984 -8.734074 -45.123108 18.975826 -12.663038 -31.38815 -17.698076 -2.1624682 -15.883726 7.3807354 -2.2347488 21.278915 5.4014525 -18.124437 7.365224 -5.739367 -2.1506906 18.519196 34.774887 -0.17128462 -9.698713 20.951794 -7.666194 -4.991444 -16.089876 10.205127 6.0275736 -8.086625 -2.14041 -7.3284535 0.8569761 1.6895418 2.750702 30.621668 14.963851 -13.287215 20.92107 -0.6983748 21.18286 6.8037643 -9.034159 11.392227 -10.715055 -0.00021666288 6.705627 -9.472174 -3.9955752 22.4205 -9.473865 -5.2311587 8.561803 13.113897 3.0559156 -16.26943 -5.513989 4.2545757 -21.914257 6.575548 5.9013305 -11.075342 -24.137386 23.142118 5.1928005 12.48746 -16.949024 -6.0025086 -0.37127593 10.660645 8.940214 -7.7344213 13.281274 -6.280052 18.548857 -13.001218 -1.7308106 5.935804 0.44995618 0.6673421 -7.87977 1.5856214 6.007412 6.774584 6.433086 -11.890104 11.419921 -14.267945 -19.822485 1.4549143 18.67567 11.515933 -2.5448134 -12.087165 -4.9522104 12.063581 -18.230898 5.1572366 -1.1649927 -6.4051795 25.195454 -13.187552 -0.2444639 8.121157 16.043764 11.749974 15.464052 7.431706 -14.490513 -5.1410313 17.576275 -41.429173 31.820276 11.151545 -20.12264 17.681803 8.8883915 3.1775663 -27.86738 24.535574 35.121918 10.760587 13.606342 0.26377192 20.90215 27.006702 -11.857809 -2.5576446 -3.7104316 4.8943043 25.746637 -8.129856 -11.094751 23.074564 -22.653997 0.8892791 9.746961 2.3225873 -25.626398 6.9047585 -3.626881 0.88768345 27.413311 10.911122 26.560678 -14.702598 -27.96302 5.725256 -15.565087 -1.6642673 6.4292517 -3.267717 40.412655 20.557848 -24.080814 -2.4363465 14.824812 24.321041 8.390487 2.9773421 -6.190023 -5.199127 14.480108 19.53282 -5.297452 1.3946364 -13.772141 6.814107 -19.6 -1.7535845 4.4677963 -11.845526 -6.5294714 -1.6935958 5.063621 -0.4470616 9.0278225 11.519092 4.8808217 8.034771 7.367451 4.9934325 7.281591 0.050619036 4.6135154 10.253684 3.9673781 -6.09457 9.308742 22.49089 11.007712 2.9801998 -1.463589 -1.3124542 -0.5789527 10.715999 3.3829293 -1.7766694 -5.6571484 -13.888844 -4.714133 11.201229 3.0982642 1.8392761 0.08457816 -10.309418 -2.984251 -9.428637 -2.2512279 12.058647 -9.717088 -16.434267 -15.311181 1.7100893 5.171465 3.190575 6.6522303 5.8001995 8.468058 -2.4529257 -3.9933336 2.7045062 14.94736 -4.393836 -20.371927 -17.539804 -9.346842 -3.0573425 -5.8573785 -0.4736663 5.748698 0.80765617 3.2923412 -5.4423885 -4.8723097 -12.336178 10.056057 5.315292 -9.1142845 15.37838 11.325883 11.775674 7.992927 -20.455065 -8.032851 5.9154496 -15.198542 -3.8438346 -8.180641 -5.2850256 -4.216127 -3.726747 10.110262 -0.45424554 15.100053 2.321992 0.60966945 -7.307123 -1.3557472 1.5688545 20.507994 8.87338 -0.24980439 -4.175913 10.232386 1.472704 -13.470056 -8.761221 0.20368367 12.749022 11.874674 -16.158302 -12.102095 -7.4104156 23.443998 9.889359 -0.641595 -13.18645 32.675774 -3.980979 -0.6427814 -26.506027 1.7191689 -7.9904695 6.4489827 11.689	Macrocin is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It has a role as a bacterial metabolite. It is an aldehyde, a disaccharide derivative, an enone, a macrolide antibiotic, a monosaccharide derivative and a leucomycin. It derives from a tylactone. It is a conjugate base of a macrocin(1+).
168870	-0.119540066 7.310324 -6.830694 -2.8397484 -5.4084516 -13.125844 -10.225627 0.35440326 0.05468738 4.781889 7.362937 -10.595764 -2.8583052 14.130838 2.0043669 -1.5261247 11.3276005 0.7417693 -14.525868 11.507957 -9.990763 -4.86422 -12.175574 -6.591729 -6.1609025 -3.4756558 1.3440584 17.73556 -7.4634657 -7.7311897 1.3888505 -3.346555 -0.1326948 11.768366 12.11543 2.0459163 0.5315326 5.2609353 -7.9997325 -1.0657057 -3.2914689 3.4129102 8.975896 -0.81748956 -5.116807 -6.3634243 8.763407 -3.8132787 0.16789547 6.2371955 9.854699 -3.9983342 6.1415324 1.9367608 -4.0571933 4.294788 -4.565628 1.3238311 -8.130733 -4.7640476 3.8593967 -3.5806646 -2.4709942 13.950644 -8.881543 -0.41123 1.3837963 8.083804 -0.039692923 1.8204038 -4.49769 7.5902553 -7.0930195 -4.116821 1.0803158 -6.6501083 -10.593513 15.616243 12.668742 18.083447 -1.538311 -1.9791559 -1.3166785 16.249407 -0.2827402 -10.756348 5.3454533 -5.413618 21.00508 -10.698378 -2.1930587 -2.5196142 -6.5641394 5.126893 -8.338152 11.286111 -2.5256968 2.2544432 -9.281091 1.7100453 -3.1387408 -10.767351 -14.894175 1.6347183 12.856076 1.6217067 -3.6231513 -11.548004 -9.381291 11.419039 -6.031496 -6.429162 -1.2937496 -4.2399144 16.884815 -11.356706 4.3657565 6.5615315 6.880719 14.191755 0.117391706 1.1685287 -9.0022 1.7502601 13.457729 -14.266545 20.149359 7.274289 -0.6694104 9.736667 11.266791 -0.41186655 -18.529036 11.196988 17.467588 1.6578118 7.058567 0.56154615 9.08073 14.876148 -6.437595 -3.2203975 -0.46983597 4.6986303 11.799602 -4.9588423 -10.400219 10.858668 -8.278364 0.3547808 3.9833689 -3.945123 -14.95738 1.9177798 0.75373626 -6.3633633 8.105856 2.467257 6.6086597 -10.158485 -9.832916 0.49933988 -16.072979 -5.614915 -4.690497 -10.908964 20.599995 8.539357 -9.680945 -8.45936 -5.082101 4.2825303 10.274482 -1.0521846 -2.5727587 -6.139352 2.6015098 15.263493 -9.269891 0.78190696 5.460035 4.559567 -7.8416033 -0.37091196 8.97511 -4.9792547 -5.6380115 8.4678955 -1.1020204 6.3378034 15.631297 3.4018638 3.690451 -4.3994036 -2.731722 0.78290033 8.9068985 -0.4878679 1.9610591 5.4703627 7.9321632 -11.081195 5.5077224 7.7782016 4.2458057 7.7759924 7.522746 -3.2633588 4.9531517 9.232218 3.1877837 1.067692 -1.6011709 0.89135945 7.395618 6.231476 0.9345967 -2.0778458 -9.617692 -1.0099194 5.807965 -14.607494 -6.153215 -5.9484463 -10.679848 -7.419604 -0.15607017 -3.4347382 -0.959387 3.259407 2.286719 5.4010515 2.786758 1.061681 2.5970528 2.596939 1.0173287 2.8038878 -2.950124 -5.039023 -2.6868613 -9.812268 -8.796613 0.6178405 -5.01069 -4.7816257 3.982769 3.1232986 -7.867628 -3.733379 10.301505 9.050713 3.5904558 1.2656476 -7.772521 3.6604354 6.812814 -10.9644375 3.0431466 -2.6051917 -4.662818 -2.132098 -10.328466 1.9262604 -12.088901 -4.34438 0.56302565 2.1140656 6.6743975 5.5988736 3.3602595 -10.121466 -4.763394 16.395763 17.5452 -7.871743 4.0465026 1.9506159 -7.715272 -10.910756 -18.993057 -6.756733 -10.098672 10.396826 7.4531245 -12.798733 -5.388833 1.6467156 13.318565 2.8099613 6.7900224 -4.6462135 22.348787 -6.454068 -4.346684 -15.262655 0.57330143 -2.4972284 4.3354826 9.229608	Dihydroergocornine mesylate is the methanesulfonic acid salt of 9,10-dihydroergocornine. It is a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia. It contains a dihydroergocornine. It derives from an ergocornine.
25200769	-1.0292015 3.4702818 -0.124510884 -1.9267423 -1.1221225 -5.834175 -2.4043338 3.807096 0.76949334 0.10177054 4.113181 -4.878354 -0.16324797 4.423943 -1.922046 -1.9091246 -2.1190343 2.0896738 -5.8563967 2.2966304 -6.110362 -2.7329729 -3.7345638 -3.9886374 -0.48195624 -0.09613852 0.11920105 2.6341875 -1.1847842 -4.706567 -1.0541737 -4.308735 1.3831998 2.5675771 2.716888 2.5079272 1.9339612 1.3567724 -0.4792406 2.1814818 -0.77744323 -1.7063856 0.5696074 -1.4368792 -3.520543 1.2098523 2.0989804 0.8950988 -1.0093435 1.1991062 6.414296 -0.08057304 1.0820289 2.827035 -0.31078446 -2.7923665 0.96934384 -4.4232736 -2.5524135 0.51646143 -1.5198573 0.090971544 1.117412 1.1306633 -2.736509 1.9485238 0.65726286 1.188693 1.5550432 -0.11160967 1.7698239 1.6927103 -1.5396255 -0.97091264 -3.5981026 -0.84273124 -2.9830942 2.3147054 1.8794192 4.5017467 -1.4357779 -4.925255 1.8503367 1.8750308 -0.82326996 -1.9531776 2.4854467 4.198297 1.8881366 -1.1023071 -1.0618443 -1.0464749 0.2419813 1.2414247 -3.1039615 2.1660304 -0.2773772 -0.93626374 -2.6382835 -0.22668594 -1.4313438 0.33660543 -4.424797 -2.0003486 1.2732406 -1.661121 1.8178126 -1.5642042 -1.3512098 3.203563 -1.961105 -4.694046 -2.4328084 -0.001150988 5.1179953 -0.6693628 2.7460346 -0.40705547 3.5006533 2.9779847 3.701624 -1.8338094 -6.2385817 -2.562531 2.1097388 -2.8271353 5.9434743 5.0200057 2.1691647 1.6544273 4.602063 0.2344102 -5.663052 2.4113214 5.7493277 1.484266 1.9324911 -0.36610776 5.3355646 3.2652032 0.8727658 -1.4565846 2.3372085 4.404852 7.363376 -1.8379843 0.11594992 4.8040886 -1.7035301 -0.1537029 3.0927606 1.3812542 -8.222124 -1.6033413 0.6862389 -0.08501838 5.2622313 1.1700767 1.7501336 -2.2481685 -2.2066817 0.8019612 -4.958812 -4.13257 1.5963781 -6.823553 7.11297 1.7588134 -3.6877215 1.0848674 0.19935805 0.18061477 2.9867246 -2.6203701 2.165169 -2.2441204 4.634818 0.5296663 -0.09815848 -1.0368121 3.6384895 -0.5190712 -2.6634202 0.4599864 2.8937902 -2.920753 -3.2288194 2.112873 1.0112759 -0.15985282 6.463447 3.4925373 0.29094815 -1.9159604 -4.8186026 1.5569005 0.71979934 -0.69281894 -1.0115722 -0.92490584 -2.2480361 -2.7768598 1.164388 2.45995 1.3275906 2.1534061 2.9213133 -2.571395 3.4894044 2.0413005 1.1549646 1.1266186 0.68965214 3.3290539 2.456997 0.44818884 -1.9253902 1.4168425 -0.39453375 -1.0261524 0.49837232 -4.0644 -3.6236606 -0.87067366 -5.873483 -1.3575535 0.10225172 -2.6068368 -2.0578632 -1.4982657 -0.35200304 4.343159 -1.0238868 0.5037465 0.048499405 -2.2654862 2.7317412 0.53851026 0.62206995 0.43707937 3.3144925 -3.5481946 -4.3344746 -1.4562347 1.7118905 -2.31475 1.5038692 1.6313462 -3.5851998 1.50309 5.8286724 2.7878754 1.7004751 1.9845445 -2.2887511 0.9163116 1.7175909 -5.1633377 0.7503885 -1.1334733 0.85171676 -1.5809258 -1.6135134 1.222142 -2.1912 0.49475166 0.65008116 -0.07807621 2.8023589 0.06439714 0.8265321 0.041824147 0.65170544 3.9710772 5.889115 0.17804825 3.0224009 -0.33293617 -2.9563565 -1.7356726 -2.5354035 -2.8041675 -3.5637782 0.9255268 3.9844658 -1.052796 -1.3125578 -0.6267354 2.6584935 0.71732366 3.187505 0.65893424 5.1858363 -4.824952 -0.3043682 -2.7060385 -1.166341 -0.9439676 2.7185624 1.249258	3-(uracil-1-yl)-L-alanine zwitterion is zwitterionic form of 3-(uracil-1-yl)-L-alanine having an anionic carboxy group and a protonated amino group. It is a tautomer of a 3-(uracil-1-yl)-L-alanine.
443229	-0.95008194 6.066066 -5.4646792 -3.053021 -0.0919578 -4.715931 -10.736426 1.7030635 -1.3677548 -0.6618236 7.164697 -8.64603 -1.9034821 10.917946 -1.6943042 -0.7104577 5.1452317 -0.44052473 -13.14938 6.9820733 -9.225431 -2.0003328 -0.5112249 -5.3172407 -3.5770128 0.22555968 0.9983079 6.0606494 0.31978175 -3.3649836 -1.1142266 -1.1800613 5.521053 8.98056 -0.5168424 4.8070235 7.416653 1.6756899 -0.6017073 -0.654066 -3.6180077 -1.4842978 0.99456483 -5.9547048 -5.1727448 -2.4104848 5.804157 -6.3762116 1.3121356 0.3574952 5.1384053 3.072067 4.0136204 3.340475 0.057084322 3.4992063 -1.4362235 -4.909843 -5.036261 -4.184634 1.3092422 -1.1508971 1.9774868 3.3465173 -2.4501247 1.3249515 3.5951893 3.0852368 0.55448306 5.659135 1.6544378 4.3933473 -0.9902253 -2.5486674 -4.330499 -2.0443218 1.2030773 4.8886523 11.643835 6.927062 2.488481 -3.5966628 0.864422 2.6067152 1.1577282 -4.5927424 1.5857787 4.2681146 12.161728 -3.1457825 -5.6911645 -7.0582776 1.4296838 -0.58591294 -2.3170497 5.5628657 0.579495 0.59488463 -6.623863 4.548458 4.3459125 -4.0659685 -5.8881297 -2.1227994 -0.2554028 1.947547 0.95596135 3.2238982 -2.182058 4.624503 -1.506836 -2.961239 -1.4586648 -4.505011 2.1109567 -4.6705236 -0.7322936 4.488888 1.5865653 4.541834 4.306405 -6.0627546 -6.544559 -0.3113156 2.009005 -3.243591 9.71856 6.4539504 -0.27511528 2.9874775 7.138808 -1.3976929 -12.409574 5.6364126 12.502839 3.6956418 1.3765213 -1.1722703 5.850924 3.3437872 -0.3850279 0.34601307 1.52138 4.3359995 8.505972 -12.262827 -5.4711504 6.4580774 -6.430059 -0.09353069 3.7579272 -4.939249 -8.261796 2.9428117 -1.215312 -1.9951663 8.395906 4.763623 -1.4129287 -3.8520443 -1.5856616 -1.577183 -6.3882933 -3.7982996 0.5328337 -8.740261 13.444189 1.87808 -3.3902345 -1.1659012 -3.5805135 -1.00141 11.217112 -2.2243066 4.785873 -5.976814 7.202986 0.5244914 -3.2037306 0.37239522 8.299522 1.7400372 -3.5447154 -3.2911072 8.152684 1.2048829 -8.236974 5.385315 3.088688 3.2592344 11.906216 1.7647866 -0.86755824 -6.0706487 -2.4561634 -2.966483 0.11802168 -4.532915 -1.6109737 1.1307749 4.378963 -3.5446007 0.14886539 0.33178353 -1.4384683 2.7646804 -1.2242458 -4.212675 7.593545 1.8793412 -2.2159243 7.3952007 4.8795757 6.300073 6.708119 3.0615091 -3.8671083 3.2089849 -5.621045 -0.5164412 4.2163944 -9.886526 -7.606086 -2.884116 -7.6512547 -1.7611334 3.4674225 -7.0993366 2.3781261 -1.7048818 5.1588364 11.154523 2.1414027 -3.4364376 1.1286602 2.7709866 -0.18744335 4.092548 0.53851736 2.081493 0.56397784 -7.121956 -5.4770513 5.4436035 -0.6891076 -2.6908042 6.0499988 3.7006402 -8.672666 -1.5337288 4.1579423 8.233083 7.552531 0.008013904 -8.609228 -1.6686656 4.8765726 -3.0146384 3.3399787 -6.1915255 0.47203612 -1.5332617 -2.9549484 4.57569 -7.108954 -1.7355386 0.20501655 -0.42397958 0.6625239 0.7971507 4.312435 -2.7044227 2.015641 6.9900475 14.266938 -6.1896386 1.1708843 3.0567672 -4.6845455 -2.3438666 -9.409903 -1.5986757 -5.5169578 6.758257 4.4191475 0.09985532 -0.471834 -2.1749625 0.48219863 -0.64783716 4.7718077 1.9253166 7.4689727 -8.3687935 2.7963574 -6.8040986 0.80316687 7.81454 1.3405089 3.1020947	2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid is a member of the class of triazoles that is 2,4-dihydro-3H-1,2,4-triazol-3-one which is substituted at positions 2, 4, and 5 by 5-(2-carboxy-2-chloroethyl)-4-chloro-2-fluorophenyl, difluoromethyl, and methyl groups, respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of monofluorobenzenes and a monocarboxylic acid.
131708361	8.622919 15.479339 6.2120175 -18.57159 7.2589116 -13.263395 -8.218343 15.954122 -14.070462 10.824977 18.337498 -19.958504 6.2522287 -7.6676893 -3.087578 -11.460931 -1.1625757 16.89337 -26.46936 0.26168725 -14.400488 -9.408342 -0.040836245 -34.837887 -9.13352 20.270754 1.8798457 24.944622 -16.84864 -15.919376 1.8745134 -12.576333 -3.9445965 15.929963 21.541605 15.900989 -11.365837 37.894527 -5.680389 17.035652 -6.4311934 -23.92951 -3.6502233 -8.943148 -28.32719 0.4887824 -5.2634373 7.963719 -2.833731 15.627589 21.532417 10.432505 16.711554 15.081097 13.818285 -21.585432 3.5498617 -3.8396914 0.29316026 -10.596555 -4.2201967 -28.01935 4.0142865 34.750923 16.150154 1.8060776 -0.5895993 -5.501915 12.4230795 -6.364766 0.49331546 -3.7883067 -14.815493 17.057201 -5.438456 3.6073594 -5.767246 17.677256 5.114376 4.4418597 -17.878922 -4.796042 1.214183 18.827995 4.63326 -0.62850964 9.821041 8.78984 34.04265 -18.407444 6.7484717 16.696463 17.922354 -3.4821699 -0.6864188 -3.4894576 7.3895297 -2.9870505 16.75853 19.718966 15.998997 14.363397 -13.996688 -2.0135727 -24.374363 13.4559355 6.103694 1.4791806 10.635719 27.578575 -14.912016 13.0841255 -24.358635 -4.1353917 4.0359855 0.23695578 -8.405496 9.770895 16.578573 24.79436 33.394283 8.625322 -18.016027 -1.3583366 13.546612 -43.394066 22.708939 30.808214 2.7661579 21.926584 31.561523 -19.671497 -12.020739 13.7729 21.318493 -7.9212127 12.542546 7.7822447 36.73015 2.2746418 -16.44084 2.7466478 1.1999784 13.575579 30.525322 -41.86237 -12.39818 32.076626 -24.619553 3.6175363 9.255518 0.110556886 -19.607517 7.7375727 -14.751774 10.47582 16.232792 30.609062 41.50369 -4.4916487 -28.52343 6.2815347 -18.151321 -19.426105 22.769907 1.5836383 16.698858 25.804867 -15.276768 19.502836 12.672471 24.212198 -3.5428925 2.4516962 -6.8785963 -2.7645755 38.861057 12.671165 -30.82683 -32.549427 3.2455072 4.4941807 -12.494505 3.34656 20.684341 13.660202 -4.854693 0.8242448 13.884435 22.147568 6.2119107 36.492527 -6.1619835 -3.013833 -1.5934906 5.1212134 4.967382 17.381119 12.333602 4.7585135 -19.751049 -3.0473309 10.880679 10.433677 6.0197763 -18.927008 1.9767756 -0.6409655 1.0763831 3.710911 -12.640602 -2.0660427 14.347131 -25.070675 0.85886365 -2.6040905 -17.14775 -4.551321 25.994053 -8.899279 -10.213927 17.374449 -15.059739 13.231661 -48.745396 5.8567867 -15.208725 0.66045207 -16.031628 18.177904 2.0330753 7.3126698 -14.907568 -14.552453 3.0911882 1.8473738 32.633984 -0.6305931 -12.921879 0.52214295 -1.4153036 -6.819538 9.688792 -8.506575 9.635152 9.105593 6.08205 -8.043686 -9.827384 22.880049 17.04327 -2.9130778 -1.5898365 3.577644 4.252226 -7.5091515 17.291065 -22.024752 -19.027786 -11.903397 5.806532 -15.820176 -2.5123985 -12.532061 18.027739 -1.2713782 3.750853 -15.83119 21.059862 -10.081399 -14.482452 -8.888089 6.1823335 3.9077277 3.9157858 32.23678 -11.530118 -14.366987 20.209984 -10.904504 -12.236684 -2.3595996 -11.09319 -6.3312755 24.176792 11.647709 5.487858 -6.170762 17.34009 13.821537 22.156853 5.6758265 15.614605 -0.97748256 12.442513 -17.69025 12.8631315 1.0344839 10.462348 14.300943	N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine is a glycerophosphoethanolamine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine. It is a conjugate acid of a N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-).
23584201	0.7772765 4.135139 -3.9709272 -5.859251 -4.0377617 -6.062651 -6.4866686 4.0057564 -1.4614072 7.044789 5.0302453 -6.786045 1.9869269 9.491362 5.757532 -3.0635216 8.532968 0.42718875 -11.705716 0.5003222 -3.594499 -8.821035 -5.81271 -7.680381 -4.3435326 0.1878381 -0.40723488 17.669657 -2.719388 -6.3070574 0.28870833 -1.3346533 3.245317 4.660353 8.587575 4.3605795 0.6852647 5.4157834 -1.6702082 -0.9705548 -0.9349725 -0.09269479 5.608597 -7.5175724 -3.0001662 -2.3597002 4.3313475 -1.8869662 -1.8525087 6.4744883 8.561577 -5.2320695 7.6386685 6.597976 3.0612621 1.8118932 -3.9405844 -1.0278343 -1.3026571 -3.7560632 4.5677133 -6.668469 -2.7607255 8.866823 -3.06461 1.4262748 2.9277465 -0.63100505 3.7377467 0.7706745 1.6050937 2.9356103 -7.4896502 0.43491971 -0.26769778 -2.6378744 -5.874177 9.011732 8.213744 2.3591964 -3.1833067 -1.9801879 -0.95642394 5.5935125 2.3976831 -4.387124 2.0936868 -5.278447 11.888635 -4.413972 0.8308697 -1.8708323 2.6486807 0.16400953 -1.0047218 1.7677153 2.430515 0.01636856 -3.2137022 -2.5971806 1.575192 -7.7781672 -9.519759 -3.500488 3.0413692 5.2097664 -2.9439633 -5.8930054 1.2352654 6.6601305 -5.2438784 1.5937489 -5.3973017 -1.8406706 4.719366 -5.459674 -0.54981935 2.1644304 7.249357 12.599808 5.688597 1.1410563 1.8430362 0.9316245 7.8103247 -14.302396 10.520551 7.8366256 -4.053756 8.165515 6.253268 0.1341274 -12.268488 3.9994254 12.180672 4.0010104 -0.061307702 1.2168632 13.350826 10.864303 -7.0162497 -0.2964903 -1.55634 6.4305577 5.437705 -16.029774 -4.9370747 3.6771772 -11.693831 1.2821845 -1.9760883 -4.623905 -14.972349 5.545314 4.013299 -2.5595255 7.439255 6.381685 9.445978 -6.9414883 -9.140273 2.2156518 -2.8219795 -8.291151 -0.8718425 -2.5311084 7.1741295 6.856042 -6.871875 -1.3586615 2.2882218 7.0543714 2.3286695 0.48755908 -2.9127157 -4.375152 5.30346 7.167994 -5.442141 -0.702147 2.533387 1.6491258 -9.788214 -2.7772446 7.596644 1.7946544 -9.370123 3.0262682 0.7711467 2.5718436 6.2754536 5.7800636 3.2560167 -3.1286924 -1.2057459 -0.6969076 9.408964 -0.29171273 2.3817756 3.7592876 1.0376688 -3.9300497 4.990475 7.4531126 0.48093742 0.9821182 4.246704 -4.4795494 3.6535625 4.1294947 -4.4173546 5.914995 0.008366488 -8.78083 6.9257493 0.07043448 0.43452185 -1.3944317 3.162746 -1.1302117 4.739523 -0.5445261 -8.412593 1.8332083 -7.568603 0.37119794 -0.21036461 0.5445292 1.7419511 0.98943996 2.1896727 4.3804173 2.7444036 -5.9648495 2.9324386 1.8692921 1.5846252 -0.7941906 -3.4116085 -7.8300858 -2.1829495 -1.4598917 -5.299579 0.82887447 -3.9503293 -1.3922094 2.418862 2.5167203 -6.151601 1.2457665 3.7833257 3.4237132 2.508477 1.7061918 -1.443079 1.4016275 7.1380057 -5.6978264 0.52392125 -4.9587054 -5.013374 -6.4062567 -5.587273 0.9056078 -6.8539433 0.7527174 2.0020049 1.7720327 4.2159243 -0.85081625 -1.6362902 -3.6874795 0.71373236 12.24337 7.456984 -1.0880482 -0.7716286 5.2260003 -0.6112135 -3.283236 -15.419252 1.4528842 -4.736069 2.653893 4.503741 -6.5804253 -5.0330186 -1.4260873 11.488138 5.2477646 6.2677717 1.8939388 11.382289 0.86015 -1.2639816 -11.417306 4.787768 0.0219061 3.9205444 7.0421786	Callophycoic acid B is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine with an isolated double bond between positions 6 and 6a and is substituted by a bromo, a carboxy, a 3E-4,8-dimethylnona-3,7-dien-1-yl and a methyl group at positions 9, 2, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). An isomer of callophycoic acid A, it is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent and an antimalarial. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid and an organobromine compound.
53873839	-0.528521 2.0508294 -1.9531133 0.6574053 -1.5213075 -5.742649 -2.8150115 1.0465425 2.0878963 4.0183825 -1.6283448 -1.9575292 -0.81994486 3.5955381 3.2460744 -0.472503 1.8570395 -1.2956088 -5.21608 4.0604963 -3.15972 -5.8578587 -2.2824664 -2.0501618 -0.3401854 0.74170953 0.3648078 1.8786144 -0.055934235 -2.9435847 -0.35206386 -1.536146 1.3542339 2.940545 3.197446 1.9390535 0.28135923 2.8477707 0.1682201 1.8436953 -2.683335 2.431245 3.018654 -1.1221613 0.17553164 -0.75238717 1.1213013 -0.7210956 -1.7306404 4.2158766 4.2485766 -1.1200941 3.9136355 0.7867532 2.7711105 0.5460329 -1.773499 -0.016942367 -0.62383276 -0.40364802 3.044636 -3.419064 -1.1138419 1.7855686 -2.5218203 0.7211994 0.5467421 3.4359565 -1.3173636 -1.2953974 1.7579515 2.4975607 -3.0830815 -0.7184309 -0.27250022 -2.8586957 -2.3317618 2.1602943 1.6333668 2.8628764 -0.62609494 -2.150931 0.30331242 1.242747 1.579821 -2.5573096 1.5509566 0.0782436 2.6507638 -0.7946134 0.40027246 -0.03200009 0.62036663 1.1958716 0.1546679 -0.27666345 0.7509625 -0.20477706 -3.5334995 -2.0853744 0.30819744 -1.7584763 -4.5662985 -0.52230835 3.4557505 -0.70271385 -0.07504579 -0.78646946 -0.90818894 -0.5224952 -1.0633634 0.1125583 0.017421506 -0.4657905 3.330718 -2.3987207 1.5578381 1.6747814 2.921844 2.3744833 2.6166527 -1.0694228 -3.040316 -1.9767405 2.5539079 -3.3196979 4.4649677 2.650904 -3.1642191 1.7091885 3.1849897 3.7781563 -4.041003 1.8248441 5.7978396 2.2779768 0.83409435 -0.42526573 3.632553 4.00485 -1.2390238 -0.56357276 -0.40019464 1.11843 5.43299 -3.0713263 -1.9620792 1.3537987 -2.728656 1.3722222 2.96499 -2.6126094 -4.5692325 0.9222845 0.23032422 0.6019513 5.5336356 1.1720753 2.6149437 -1.0803757 -3.8508844 0.08568412 -1.5867394 -0.2994367 1.8632582 -2.4214966 5.508213 1.1904219 -4.85073 -0.955951 1.339949 2.0626 3.3544457 0.38755 1.1287585 0.057349384 2.3473833 3.0193784 -0.38794833 0.8695932 1.4885911 0.47195765 -3.547202 -1.1237351 1.6357799 -2.0959454 -3.412763 -0.22244066 0.24140261 1.1235179 3.1875303 0.6553702 0.2485839 1.5566725 -1.2632729 0.8289264 2.7228472 0.5342324 0.71377105 0.9771763 -0.7938486 -3.2640932 0.86505264 3.130885 -0.13766138 0.66895854 2.3382344 -1.9524318 2.3207407 2.8360271 0.14294542 2.4531631 -0.69259346 -0.98644966 0.7870093 0.4620574 -2.9154367 -0.47847614 1.9525979 -4.557598 -0.70675504 -1.4549564 -2.5157542 2.4280677 -2.290256 -2.8137875 -2.0322256 1.2002583 0.39356387 -0.44788542 1.9317348 3.5472603 1.3177404 -1.2196681 -0.6517479 0.1137352 2.5889497 -0.27366546 -2.3668456 -2.6693237 -2.608984 -1.6010497 -2.2890646 1.3538631 0.2641698 -1.9178324 0.4347285 -0.12148086 -3.0029638 -2.8526273 2.114025 2.119074 -1.6587961 1.9505298 1.9103984 1.1899703 2.807246 -3.8220146 0.24448887 0.5157872 -3.097514 -0.93930364 -1.6958985 -0.5332028 -3.5567434 -1.9188261 1.9976265 -1.0092493 0.49462715 0.8756507 0.6693733 1.1684716 -0.5889231 2.248116 3.0309472 0.11935741 0.9326848 0.6142224 0.6681995 0.31901297 -1.7400057 -0.28928807 1.4145902 1.1906966 2.6031878 -3.409616 -1.3886111 0.09198438 1.1562203 1.7776216 0.14603493 -1.9183005 4.7337656 -0.41542336 -0.75659573 -4.4678464 2.7021935 -2.0882509 1.4798217 3.0525627	(3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid is a cyclohexadienecarboxylic acid that is cyclohexa-1,5-diene-1-carboxylic acid carrying two hydroxy substituents at positions 3 and 4 (the 3R,4R-stereoisomer). It is a cyclohexadienecarboxylic acid, a cyclohexadienediol and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylate.
45266537	5.595658 21.25402 5.4329996 -6.5230446 7.8949833 -26.23243 -6.411924 16.552687 4.292277 12.942873 16.55873 -13.356239 -0.7567328 11.267174 8.403573 -10.932662 6.639438 0.23627949 -32.624046 14.171775 -22.854126 -18.01858 -17.86152 -17.120554 -15.535772 5.862067 3.31254 18.45145 -8.8130045 -15.814532 -3.592223 -2.9440386 4.5795283 14.283666 17.240578 9.210495 5.9341598 18.795988 -1.1194305 5.5280957 -14.199174 1.155076 -2.12298 -9.271889 -16.82455 -0.24512224 12.310193 -1.562488 -4.382102 7.576391 23.782667 -1.2595533 15.223728 10.924291 16.42573 -6.7922816 1.413056 -5.8551173 -12.231519 -11.270091 4.4158926 -9.476945 8.1834345 10.875795 -4.751481 0.8715724 5.157098 1.577064 4.118243 2.8751538 -0.19610955 9.812952 -18.830978 5.9369574 -2.3857553 2.0775597 -20.095467 8.00959 7.9655657 10.212387 -5.1869535 -11.394275 -0.75465405 6.566338 0.11417249 -2.062766 14.431986 7.119274 15.641863 -7.8848333 -5.1369357 -2.777435 4.8014417 3.5690699 -7.584179 1.3844004 13.688492 -1.5171479 0.24241391 1.8053803 6.617952 6.475989 -12.779995 -3.3480678 0.59537756 -4.5124116 3.0022993 -5.920979 8.0867 20.975113 -17.096582 -8.945747 -13.1900015 -2.827648 18.833193 -2.3909698 1.6535449 -0.40558812 13.727132 14.969631 18.789371 -4.319353 -27.367714 -0.4771706 15.254429 -24.519485 28.467878 16.573973 -0.10591729 21.24793 15.971981 -0.13838047 -20.183994 18.725788 26.711159 4.0392237 6.0565324 -5.2423863 24.578636 18.99616 -2.0339468 -6.212116 3.9708507 18.573624 30.643316 -22.763353 -3.5021672 24.51535 -24.544176 4.6265335 19.195648 0.23922709 -28.377142 1.0881699 -5.7452683 3.9110446 19.373056 17.913631 21.13949 -14.659738 -12.186887 3.155598 -21.02396 -12.949971 10.758173 -14.843085 29.168978 11.7082615 -18.209122 -2.9767926 4.627832 10.16751 14.379492 -8.572218 4.288378 -8.946881 22.333282 8.801763 0.35770032 -5.8159924 7.934413 -1.4276105 -7.6102605 -4.3970313 13.781407 -1.126571 -6.741976 -0.8264086 1.5459766 -1.5759 19.331482 10.331756 1.9115419 -3.9556615 -11.321926 4.193685 4.4090405 -4.4030757 -5.154252 -3.5619981 -8.106672 -17.36268 12.453787 16.95863 2.2122848 5.7349124 3.708923 -3.485891 16.693886 15.42565 1.8093009 7.5272446 0.21271381 4.24378 2.686139 10.987045 -6.0016513 8.838177 11.091758 -2.0630162 -1.087678 -12.397474 -10.658972 4.5661473 -18.793335 -10.434438 -0.48552072 -2.3609824 3.0128253 -4.794588 -1.3211646 16.187567 -3.469469 -6.6940784 0.29877287 0.97124016 16.67328 -4.886528 -0.08917006 -4.1443796 9.415162 -3.0698042 -4.0233226 -7.460292 12.343403 -3.4876535 4.422516 -4.9978743 -4.3455467 0.62512213 14.158939 10.696284 6.9253225 -1.3638005 -6.3009834 8.719349 6.341782 -22.11538 -3.055857 -7.218353 -1.4907079 -8.95658 -5.7304916 -1.5634385 2.4065723 -4.8156633 4.5755296 5.0114346 8.982212 -4.3351192 1.4749701 6.580948 14.736441 4.9477286 27.348125 1.1983521 2.5928478 -10.514788 -1.1341064 2.2015536 0.5667852 -11.72839 -12.625356 3.8941813 14.130279 -11.900056 2.215758 -7.462944 10.003871 -6.9158897 17.842516 1.7303896 17.073606 -7.876059 5.054325 -16.136766 -3.0315604 9.666483 6.651521 9.189564	Indol-3-ylacetyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of indol-3-ylacetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of an indol-3-ylacetyl-CoA.
46173510	7.422857 19.780073 7.0112863 -8.6740675 4.948636 -25.300676 -4.000426 15.017571 6.150397 12.794463 16.627995 -13.743296 -2.8082507 7.360592 5.344204 -10.027906 4.8218217 -2.1997375 -30.618484 12.900806 -22.237244 -18.308 -19.137436 -15.342346 -16.935596 6.37231 4.420985 16.399961 -7.613998 -15.139565 -0.6212349 -2.9688475 1.1674361 15.435973 19.47166 8.001469 3.3131015 17.53982 -0.57540405 4.8839836 -13.529101 0.0041924864 -3.7398071 -8.071049 -16.148752 1.1828996 8.482991 0.5987767 -4.1121216 8.524924 22.312498 -1.8419836 12.771978 9.546801 18.135162 -4.888616 3.530792 -1.3890507 -9.472416 -11.726542 5.3565407 -11.453676 9.808511 12.601559 -4.0742517 -0.23224837 9.052764 2.3806512 4.420635 2.372099 -0.38206804 8.502424 -19.312 5.784731 -2.7207844 1.3127702 -19.07833 6.964742 5.590302 6.4414597 -8.445584 -10.334787 -2.3208282 7.295489 2.9970229 -3.2825356 12.900544 9.095755 16.144836 -7.527901 -4.3042207 -1.7205174 4.1899405 3.3713033 -7.9474044 2.1498432 14.598604 -0.48365915 4.0674047 2.6678529 9.31802 7.8387423 -10.294488 -1.568686 -2.0436785 -4.7105913 -0.6384244 -1.6652306 6.594591 20.50528 -18.201504 -6.4907055 -10.918806 -2.2914886 16.253546 -0.62637204 -2.932893 0.24343455 13.74344 12.358933 18.21444 -2.5317075 -25.32905 -0.6071096 11.029915 -21.79502 28.614206 15.796442 -1.8923393 18.835238 12.437756 1.0091755 -17.688278 18.450666 24.167004 2.457597 7.5040402 -0.30337298 26.85871 14.711038 -1.3470463 -6.3183846 3.721297 16.16405 26.823816 -21.938902 -4.1232986 25.683813 -20.917465 2.7899363 14.232641 1.4945445 -22.748945 1.350829 -4.194329 3.8042085 17.925531 19.611752 21.258392 -10.43878 -12.643034 2.1869657 -19.65456 -11.14134 7.6602426 -12.668876 27.717157 10.646983 -18.621887 -1.1547341 6.3198404 12.085577 11.070465 -7.072372 0.511697 -7.744636 23.19746 11.740705 0.8242572 -6.676537 1.406968 -0.71171 -7.282831 -2.3015003 10.856287 0.028406698 -2.2053692 -2.2694273 3.6602154 -0.041562885 14.797269 12.843432 2.2530797 -3.1739898 -7.6648445 3.822372 3.4345202 -3.714633 -3.4554584 -1.9890169 -8.739864 -10.447832 11.484928 18.55253 2.072949 4.1574726 3.3234777 -2.3010414 13.458257 14.21901 3.1023395 1.8367229 -1.6488049 4.752357 -1.636907 11.57962 -4.2570515 7.7919188 13.037793 0.08027973 -2.489632 -8.890913 -8.466677 7.7229695 -16.082554 -11.39209 -3.892985 0.942322 0.6593031 -1.7274951 -0.99620783 13.621551 -5.8675113 -6.1335196 2.79494 1.6112765 17.327969 -4.635789 -1.9199771 -4.798923 7.47962 0.4421671 -0.930804 -7.2971187 13.262235 -1.3648288 2.1274352 -5.9539647 -3.3965623 -1.739142 13.741145 7.9596863 5.8449087 -0.5846695 -2.5315945 7.6319995 3.9497297 -19.057653 -3.6320958 -2.2516289 -1.1466393 -7.629014 -1.8774308 -2.524856 6.955838 -3.6179943 5.687023 4.9104943 9.708207 -6.732774 0.86537904 6.1635203 13.517498 -0.7292128 23.80815 4.2712393 0.5241513 -13.441952 -0.20049447 3.4601507 2.7981534 -7.08351 -8.734594 0.96430135 14.194034 -9.613806 -1.0379286 -7.153957 7.993347 -5.1548085 17.500816 0.42828152 15.249988 -8.002007 2.7803874 -17.994116 -4.9087214 8.393746 6.363222 7.4975944	(S)-3-hydroxyisobutyryl-CoA(4-) is an acyl-CoA(-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyisobutyryl-CoA; principal microspecies at pH 7.3. It is a conjugate base of a (S)-3-hydroxyisobutyryl-CoA.
1711945	-0.5655708 1.0866592 -1.7938753 -6.6258736 -4.314654 -2.1037397 -2.3877215 3.1481025 -2.5711093 5.981337 4.450281 -3.5467517 4.4732804 1.343077 2.5261066 -5.3836675 3.3494477 -0.20023696 -8.860164 -4.8642683 1.104394 -4.343553 -2.9459093 -7.2342105 -2.4476767 -1.3279302 2.7647586 11.990513 -3.421703 -5.3143888 -1.1985002 -1.1846381 1.6064258 1.8514229 6.283299 4.0339727 -0.54756397 4.0753074 1.1020397 0.8407561 4.594766 -1.6653705 0.07885789 -5.5721893 -6.131559 2.3541098 -0.23226663 1.7304683 -0.41464847 4.727535 5.4389815 -2.6337523 6.049014 6.8665934 4.1607947 -1.854724 -1.8773595 -2.5596967 -0.4201459 -5.137567 3.4312723 -4.5501766 1.0875952 7.90687 -4.293361 3.1897225 2.880631 -2.841283 5.5296545 0.55040425 4.290738 3.5371869 -8.672665 1.5950243 -2.694498 0.2650904 -5.051341 1.8566774 3.4177067 -3.1172786 -5.356024 -0.040857494 -2.3409348 3.8584354 2.6012738 -0.73772085 0.6815589 -1.9159557 4.730217 -1.5735271 -1.3526815 2.8935964 6.775246 1.9414352 -0.32347322 -0.37193626 4.298418 0.13770068 2.423811 -1.8077769 2.4716275 -1.235671 -5.20395 -3.243586 -4.015092 3.4509077 -1.3057722 -1.4846158 4.0590253 3.292782 -2.4946437 1.5809281 -9.002863 -1.5976657 -2.4504864 -3.1247778 -2.430972 3.847318 3.7324579 9.039819 5.5355372 1.4966764 7.4391437 2.6186106 0.9170439 -10.990626 6.745305 6.982381 -1.3751957 6.456275 5.213622 -1.2130041 -7.764214 4.8553357 6.4392653 -1.5266494 -1.5941181 3.2244112 14.847887 7.177053 -5.7168674 -0.33158436 -1.9038956 5.8328648 4.889556 -17.761974 -2.2005079 2.315814 -10.202203 1.4214377 -4.737951 -0.8292152 -11.6612015 5.4306507 3.5165155 -1.750464 4.3570538 8.437211 12.010342 -4.995845 -11.665856 3.0090468 -1.3402126 -7.7928743 1.7540843 -0.8633671 1.2567542 8.286314 -6.195875 2.6108284 3.2670922 8.236443 -0.6697127 3.8523722 -4.368617 -2.699922 9.385558 8.049898 -5.1167245 -5.455406 0.82413375 0.10768726 -6.4926214 0.15737489 5.978145 2.599734 -5.272128 1.3344426 0.23946545 2.0396912 1.2335992 9.817198 3.3879032 -2.9426742 1.2781092 0.7993075 5.811224 1.4154046 2.313257 3.8394916 -1.3120813 0.38952234 3.0928147 4.1607814 -1.5867779 -2.3126256 2.4983265 -2.7593966 2.1592307 0.556379 -4.568857 2.6604052 0.68946 -7.3579664 3.8403232 -1.3384265 1.6484565 -1.450254 5.6711044 -0.943367 -0.034495406 8.364974 -5.8574686 3.7133825 -9.595184 5.409623 -2.5828388 2.976403 -1.3501014 2.7464266 1.3782268 1.8081502 -4.044252 -5.327115 3.0120819 1.6273993 2.6424482 -4.1667547 -4.130737 -6.145714 -0.92162484 3.9718595 0.5264524 -2.65162 -1.9983852 2.2049582 0.16908307 0.26035848 -3.699843 6.1326814 2.8698916 -0.39046827 0.16471657 1.1655382 0.9975101 -2.7309117 4.3791685 -3.7532048 -2.0026019 -2.4373155 -1.1692911 -8.373635 -3.5369682 -0.020244952 -0.109755725 5.9967117 2.7056937 2.8974802 3.8748322 -2.2713287 -4.0783253 -2.7083168 3.1829133 4.551571 -0.04902285 4.5962696 -1.1644204 1.5005583 3.244125 -0.5089106 -9.833604 8.310175 -3.9107125 -1.7612426 4.762564 -1.0512155 -0.678185 -1.0491837 8.358147 5.8793902 7.465393 2.831993 4.3315997 1.3296585 -0.71906734 -5.742344 2.4572003 2.9841216 2.2425532 2.0442104	Farnesyl acetone is a terpene ketone in which an (E,E)-farnesyl group is bonded to one of the alpha-methyls of acetone. It has a role as a hormone and a metabolite. It contains a 2-trans,6-trans-farnesyl group.
134692063	-11.01208 24.128159 4.7218184 1.7627383 4.0038743 -89.3553 7.676559 5.5904455 40.844437 15.780807 8.337997 -23.20757 -37.619247 23.301563 29.733437 -21.614614 10.017817 -27.444967 -87.51868 47.73705 -38.299686 -48.737904 -32.750412 -23.041437 -27.848251 3.696512 5.2773323 23.83526 -12.081716 -13.654882 -3.5634556 -0.8273269 9.001732 45.11434 52.476555 11.111802 -20.571337 41.050163 5.2366724 -3.4757297 -36.240234 16.932114 -0.1553263 12.303026 -19.157843 -1.5500162 6.926096 12.1367855 -12.236522 77.16671 22.792482 2.6412244 41.64938 17.238203 44.280098 16.140013 -27.679913 35.111736 -18.405758 -13.242539 23.609814 -24.868599 0.0049925223 17.63621 -36.81889 2.8110783 18.549131 18.264664 6.9502726 -19.332598 10.195602 7.690075 -29.11608 12.228821 -5.2386346 -35.138756 -67.88901 50.04837 11.168193 27.150934 -22.275911 -32.6871 -18.180624 18.928766 18.078138 -14.115207 8.435096 17.64098 30.515236 -9.035804 -2.4920156 -6.7042036 -15.966845 19.039574 -6.3434205 -17.084236 44.120018 -3.8379765 -1.8386207 -5.9522314 13.822896 -1.0844707 -55.19466 5.657421 32.565807 13.999454 -15.259392 -8.026979 8.129322 14.947496 -48.5025 22.25654 18.648438 -11.764271 45.240864 -27.630959 -9.78678 24.224094 29.75493 45.452217 41.27543 12.757477 -45.04516 -32.870373 34.159245 -62.384926 67.03987 19.53599 -42.379017 29.028688 4.310568 5.469909 -34.202423 61.22165 70.27561 13.527785 31.237114 -17.934792 49.884315 46.585728 -34.558018 -6.1607957 12.233252 11.169486 87.1637 -24.727785 -34.6617 57.893974 -35.305134 3.7947268 38.877464 -0.8940749 -11.164017 -1.5524993 0.16233997 26.431025 64.6877 23.708727 63.397476 -11.137687 -60.78806 2.919903 -37.32194 12.3761015 18.338278 -15.284092 99.8808 23.165478 -47.33737 -10.778409 37.784782 37.956116 34.33564 -6.856588 -12.7635765 8.6227045 54.830444 51.939133 -12.805373 -8.387752 -34.575653 25.785063 -40.68644 2.6779408 9.163001 1.5692166 10.11982 -25.388866 18.941261 -1.5608355 31.420746 26.27713 22.884161 31.61446 0.4070793 11.586825 23.582186 4.6731815 1.5525556 1.1011122 -9.471429 -22.80341 34.325405 58.354485 20.687027 7.394158 -6.800304 9.139707 3.7971566 39.949093 -4.757491 -9.174113 -29.578663 -11.04678 -3.8656142 27.540789 -6.207309 -11.559206 6.796281 -22.60451 -20.896383 -7.5776467 -15.78811 33.90349 -11.772427 -44.457924 -30.750757 23.990984 20.003439 21.06959 0.025207955 27.16782 9.158884 10.507131 -7.0251117 7.4668064 43.603653 -1.0782142 -57.32513 -23.381512 -10.408449 -9.355355 -6.78081 -1.1275928 16.447332 6.894416 22.933151 -33.335026 -16.368189 -13.312233 11.65254 17.121231 -17.742342 20.048523 9.184749 27.338629 5.2357388 -53.950146 -17.217657 12.527845 -19.73991 -23.756607 16.823137 2.5325503 2.911881 -28.09726 22.885935 23.582867 29.719267 2.8946352 4.518972 -2.023624 5.5941324 19.633776 61.65796 40.680416 -5.008638 -28.363064 32.07204 13.217744 -8.818913 -13.739247 7.126648 13.781242 49.476162 -42.165195 -7.30132 -14.634105 54.1882 14.176831 36.47186 -36.294975 64.69872 -10.570119 7.8199387 -50.271812 -13.30442 -18.386726 42.526905 14.045658	HS_dp08_0003 is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR(6-OSO3) (aManR = 2,5-anhydro-D-mannitol). It is a heparan sulfate octasaccharide, an amino octasaccharide and an oligosaccharide sulfate.
11777410	2.961934 5.3192434 0.08591682 -1.3870785 -0.88980204 -5.948018 -5.940129 1.2459775 0.04603523 6.875764 0.69700515 -5.111961 -2.6854777 5.0400667 -1.2072896 3.0518844 3.5322418 0.22703673 -7.424682 3.411675 -6.1901884 -4.7837 -5.600035 -7.4686794 -5.7505445 7.20584 2.1287963 10.120263 -0.9408288 -4.357804 2.2284582 -0.27933332 -0.79230326 4.4428687 8.031687 -3.1601381 -4.477784 7.5829144 -6.737894 -0.74101484 -6.3173246 -2.4079888 3.0488994 2.151363 -3.1026351 -4.331931 1.3314523 1.5343049 -0.51992285 6.760765 3.231874 -3.238725 6.6424727 -2.022253 4.7716184 -1.5972396 0.85375774 3.3343673 -1.324188 -0.04636126 1.9816064 -5.9694796 -2.3326874 8.119935 0.8493426 -3.4721298 1.5714536 2.2476413 3.74009 -5.6741605 -3.867618 3.0394633 -3.441131 2.78736 2.5206661 -5.4206758 -5.357386 5.972045 1.8397709 1.8245525 -2.392208 -2.0456283 -1.4086685 3.9033318 0.94982237 -5.403812 6.02062 0.07898529 10.028212 -4.2210217 3.5837784 1.6930169 1.699601 0.38463977 -3.4763222 1.2426267 0.5458728 -0.2601579 1.1196537 -0.63771313 2.8204432 -1.8561726 -9.426508 1.0784034 2.8596115 3.5271986 -3.505576 -2.1992552 -3.2132285 7.4222655 -5.042387 1.1352874 2.8338287 -0.5432047 5.1602163 -5.381605 -0.45525602 3.7672994 4.49395 4.946544 4.9024715 2.8574355 -5.6197357 -2.7037501 4.7193346 -10.587848 9.258219 5.3202887 -3.7348876 7.755319 6.374994 -2.2291718 -5.274938 3.937336 7.6816545 0.61205786 7.1514707 2.6774442 7.150185 4.6952376 -6.860098 3.3162408 1.9393826 2.7190616 4.8505635 -4.20165 -3.3639917 7.639923 -6.5916696 3.4468029 2.3325632 -1.2283118 -4.566544 0.11673887 1.1795634 0.06092733 8.398122 5.580916 8.918593 -1.4015175 -10.592753 1.0800781 -5.3664756 -4.0893946 -5.4771996 -1.8311856 7.5277996 4.768484 -5.0752087 1.711421 0.039085016 3.1489046 2.4904175 1.9741201 -3.1220813 -2.0096781 4.4698405 8.372743 -4.0717034 -0.6930778 -2.0112562 6.021466 -5.844048 -1.6793778 4.8203382 -0.09437004 3.745708 -3.1177783 4.468533 4.093767 3.6503088 7.6218786 2.23437 0.20037687 0.44041768 2.8088758 2.0905316 3.6360223 3.9310327 4.3263526 0.82430255 -1.6361794 5.0653906 5.610196 5.5322433 1.4965147 0.0048928447 0.38643602 -1.0479581 3.1948504 0.9335796 -2.4039054 -1.4520253 -6.062873 -1.9218856 2.7049026 0.12389612 -2.9911592 1.712382 -3.7418847 0.38412103 -5.028091 -3.0731595 4.0970817 -3.3980289 -4.556427 -6.3859496 0.12539673 -1.922772 4.397106 1.0840697 -1.8649411 1.7417611 2.0571303 1.2284302 1.4827453 5.2072954 3.480625 -1.359739 -1.621305 -3.7471108 -4.0006723 -1.6299793 1.3081424 0.43733335 1.5818393 0.8962556 1.816895 0.40725017 -1.9738077 5.6191506 0.090277046 -2.8233624 4.0464835 1.477274 3.973875 3.9482844 -6.2195 -5.870668 2.8972454 -1.805873 -0.6726909 -1.087094 -2.3981783 -0.78550124 -1.9353656 0.5529015 -5.563257 4.6116743 -0.78399837 -4.1211414 -3.1932416 -2.4479284 1.005738 7.544198 3.2046187 -2.7712867 -5.751212 0.44973612 -3.4452336 -4.481541 -4.7181206 0.12453191 -1.3100847 3.4177043 -5.764064 -5.9902053 -3.9753432 7.548937 3.9412208 0.65105283 -2.6673813 10.543749 -2.3063512 0.34475175 -7.877518 3.0155907 -2.0439074 4.199581 4.531505	6-[5]-ladderane-1-hexanol is a fatty alcohol that is 1-hexanol substituted by a [5]-ladderane at position 6. It is a fatty alcohol and a ladderane.
31405	0.8425032 -2.096862 -0.5073634 -1.3085625 -3.6932046 -0.38796422 -1.4461108 2.6794493 -1.0333159 3.51197 5.199362 -1.2914361 2.3706539 6.993302 2.910525 -1.476713 9.378665 0.35044038 -7.6708846 0.09073844 -3.1716864 -2.6971834 3.02698 -5.5746813 -2.5130982 -4.0181317 2.2494397 7.981081 -3.8110273 -1.4319503 0.6311438 1.1999209 3.8103528 6.60005 1.1502538 5.257605 5.5617347 -0.29560348 -1.708734 1.2908958 -0.18298168 0.916464 1.0230716 -5.850253 -0.8672664 -0.21545751 8.270708 -3.1996696 0.28484794 3.8517 4.2277474 0.5973517 4.6877236 0.8818935 0.09517792 5.8235955 -0.9734007 -3.3123076 -1.5165303 -1.7579055 3.46903 -3.434316 2.0052478 4.360358 -0.5079874 -2.168068 2.371779 1.5626041 -0.095666975 1.980358 -0.9923332 2.2338114 -3.9231715 4.029715 0.8027865 0.4654917 -3.9281662 1.3569279 5.7332673 2.0542428 0.49067953 1.0959077 1.6353134 2.0067441 0.08539531 -1.963208 1.9187838 -0.9685457 4.7889986 -1.4093151 -1.4815705 -4.280797 2.3367422 2.8128486 2.2318528 3.8391476 2.8366 4.5766144 -0.62694436 2.105344 -0.73723775 -0.9146219 1.4134579 0.4358791 0.31457317 0.75459015 -3.764289 1.9414871 3.4578047 3.5440357 -5.3023753 -4.3177 -5.290226 -4.939205 -1.5970716 -0.5917312 0.73471904 0.18532464 0.18507284 4.499561 0.014126744 -0.6330988 0.4951027 -2.36128 0.9322839 -4.923989 3.329715 3.0924318 -0.4591818 6.1794 2.316721 -1.9881861 -5.575815 -0.30509746 1.7895944 1.4477184 -2.2670124 1.586435 2.743883 3.8419874 -6.4333487 -3.015725 1.2346547 3.3244286 7.4161563 -8.135724 -3.1531634 2.323859 -5.7492957 1.6824629 3.0462365 -5.5743904 -9.371724 5.308894 -1.9661624 0.050924566 -1.5643643 1.3566401 2.0498428 -3.977049 1.34427 1.3479267 -3.8983955 -2.758175 -0.19315633 1.2087079 6.3185067 6.365134 -2.3075242 -4.0611453 2.952627 4.0486155 1.6661988 -0.63964427 2.6615949 -3.4333594 5.3732314 3.612598 -4.3047647 2.4896662 6.608164 -3.6357474 -2.0309703 0.5295822 1.6233351 -1.9667702 -3.839124 2.094751 -1.1970046 0.12640515 2.5194535 -0.7565908 0.53657776 -2.610411 2.6243124 1.8851781 -1.080843 -5.0962214 0.6316476 1.1324989 1.0053897 -4.201118 1.5564593 0.15114424 -4.3903766 1.9255737 -1.5080433 -2.5521376 4.3923492 0.10145208 2.249272 4.9884963 -1.1255658 2.9110422 1.9787629 2.7932916 -1.0558237 4.661323 1.2236475 0.8239209 2.8963184 -4.9418516 -3.141892 -1.5487429 -5.172784 -1.9557276 2.818953 -0.71067494 3.5721579 -2.0106604 3.152083 6.9316864 0.94650334 -0.2692135 -1.3295326 0.09434129 -1.4552441 0.834179 1.8589624 -3.2118993 1.0921074 0.48245654 1.1837497 -1.662548 0.2520342 2.9731996 2.8213508 0.08646273 -3.3951406 1.9194787 0.36508748 8.150747 5.4511886 0.48999715 -4.8379107 -1.3760906 0.4830971 -2.8380845 1.3260087 -0.59619135 -1.2367492 2.2260926 -4.7756476 -1.1565193 -3.8535767 -0.7053487 1.5700071 1.1581882 2.8379762 2.7887387 3.643263 -3.267178 0.7511686 5.3584776 5.272795 -5.278868 -1.0687438 6.108739 0.35682362 -0.25802165 -7.9428873 -2.7063076 -7.8659806 3.272586 3.1242027 -1.634104 -0.9253051 -2.2327302 5.6130586 3.2168508 4.4826074 2.1294649 7.976973 -3.441667 -0.7466685 -5.910256 0.36198315 6.0365686 0.7009938 -0.29864228	2,6-di-tert-butylphenol is a member of the class of phenols carrying two tert-butyl substituents at positions 2 and 6. It has a role as an antioxidant. It is a member of phenols and an alkylbenzene.
64956	-0.33706164 1.4875295 -0.83319634 -1.426618 -0.43719342 -2.9131281 -0.40566158 1.3471478 -0.6953909 0.42891002 0.47737914 -2.9673972 -0.4039756 -0.18842234 -1.0959015 -0.096995026 -0.17454095 -0.93043494 -3.3622086 1.4502287 -2.0396986 -2.2984045 -1.5014751 -2.321547 -0.9346077 0.32246143 0.14895691 1.7481469 -0.8103978 -1.6862341 0.43214816 -1.391629 0.1400186 2.5101054 1.7934289 1.2124693 -1.3645631 1.7992855 -0.2579198 1.8016231 -0.8264751 0.029206935 -0.34737766 -0.5417174 -2.5913491 -0.41238052 -0.16908514 1.2632192 -0.27192414 2.761285 1.0954727 0.30163804 -0.035415635 1.0108874 0.61105585 0.046576828 0.9400537 0.2705661 0.21264201 -1.6612408 -1.0629704 -1.8696562 2.0341778 2.6606162 -1.7032133 1.2431979 1.8257552 1.3192984 -0.07905271 0.97563577 0.60858023 2.1001475 -2.179697 -0.547145 -1.2227579 -1.0370631 -1.5074986 1.5783304 0.1644268 2.378699 -2.073394 -0.25338826 -0.75929546 2.1463172 1.1229385 -2.3530722 -0.742769 1.0929149 3.0839024 -0.1001669 -0.8084511 -0.15000887 -0.93537086 1.2538819 -0.91116774 1.0852046 -0.2789365 -0.10416755 -1.143413 0.6201043 0.96463114 -0.12779954 -1.0717504 -0.60590744 -0.39243677 -0.51037 -1.092679 0.13592722 -0.6690857 0.9012809 -0.86122847 -1.4571534 -1.479424 0.054502793 0.81927073 -1.1689005 0.698374 1.3989592 0.7421045 2.0166273 0.37280512 0.8921713 -2.0364294 -0.24977294 -0.26442194 -1.3200495 3.2254398 2.2985957 -0.89120346 -0.25186875 2.6849902 0.15559362 -1.6106508 1.6662016 1.8768287 0.14024615 -0.9019638 0.92582214 4.025683 0.23525253 -0.8561401 0.31602147 -0.44691095 1.1590664 2.6818044 -3.3399827 -1.8471187 2.2636106 -1.7214885 0.6989831 0.24115743 -0.31300274 -1.9610552 1.1624371 0.24211885 0.47844976 2.9316807 1.5271615 1.6743311 -0.5930043 -1.8497554 -0.016852409 -0.36712635 -2.275453 -0.41707748 -1.5567386 3.4732103 1.5869706 -1.0294054 -0.033592455 -0.4819578 1.7555311 0.9234757 0.2602807 -0.6391883 -1.235416 3.1378896 2.3720477 -2.9731894 -3.483377 1.2840832 -0.85349137 -2.175066 0.20967181 2.2593663 1.6142931 -0.5926556 -0.27987522 1.3044428 1.6891145 2.4839873 2.2702072 0.6925204 -1.3645666 -0.8003441 0.039680287 1.0041902 1.232846 0.6423158 -0.55273163 -1.8927894 -0.22490433 0.89461213 1.8152063 -0.5118447 -0.6440175 1.1016701 0.20348129 1.087918 1.1278312 0.082507655 -0.41480258 -0.504477 -0.7011085 0.6670853 0.87053895 -1.4013392 -0.7106144 1.4050987 -0.013779923 -0.63135976 0.5562979 -1.4651649 1.6040992 -3.3374949 -0.36738706 -2.1619494 1.1238921 -1.6249095 1.4895521 0.6254915 1.6867355 -1.7803093 -0.37729305 0.8793301 0.7334899 1.5992923 0.023801092 -0.88412505 -0.5797874 -0.67117256 1.0964478 0.39557102 0.58006907 0.71955144 -1.4923224 -0.65457976 -0.70027196 -1.2640615 -0.5377277 1.9558285 0.6683029 -0.86538565 0.86899614 -0.38001817 -0.21506383 0.77619255 -1.9206992 0.4162426 0.79877484 0.48906493 -1.1852628 -0.08564621 -0.28328216 0.9271067 0.4834297 1.9729459 0.09906384 1.0258096 -0.9535987 -0.4342605 -0.28286636 0.55467975 1.0958805 2.2272372 0.3723342 -0.09433468 -0.76682854 -0.4933439 -0.55228734 -1.85543 -0.713676 0.59047806 0.23748523 2.1655333 -0.9022367 0.10032883 0.27381676 1.03396 -0.06670347 2.9722207 -0.75459975 1.8653128 -1.9231355 -1.0526109 -3.1046708 -0.48206133 -0.69483465 0.8690403 1.3253082	3-aminoisobutyric acid is a beta-amino-acid that is isobutyric acid in which one of the methyl hydrogens is substituted by an amino group. It has a role as a metabolite. It derives from an isobutyric acid. It is a conjugate acid of a 3-aminoisobutyrate. It is a tautomer of a 3-aminoisobutanoic acid zwitterion.
135397962	4.817504 7.6198473 0.32071042 -3.2286482 -3.4007342 -5.7595077 -8.515144 -2.3886538 -2.866729 1.7072967 6.757451 -4.2706285 1.7217658 12.285338 2.102157 0.2513863 10.119551 1.5231922 -6.0353284 7.248186 -2.8969693 -0.713279 -4.390586 -5.9968586 -3.7571723 -3.4837997 -0.5554492 10.772858 -2.1647756 -2.3482032 -0.8714831 -1.3463027 1.3839787 4.7985325 6.7520394 0.42005706 0.8693422 5.214963 -0.43254456 -2.1657414 -1.6153871 1.2653254 5.920248 -3.2619188 0.8604444 -3.8036647 3.469157 -2.1284053 0.4895153 1.1257793 7.1353493 -4.3465037 1.9725571 2.9447036 -2.9290507 1.5864468 -2.9416769 -1.22682 -4.6619825 -0.21504305 -0.023838833 -0.61762697 -4.6703057 9.061511 -0.9248293 0.935532 -2.8355052 0.676914 1.7136478 -0.115821704 -1.4341204 3.6393423 -2.8583083 -2.8256965 1.81616 -3.790318 -5.993945 12.993026 6.687436 8.31168 0.25224042 -3.9672437 -0.70361483 6.8347073 -0.66600466 -5.464391 0.21496323 -5.0307007 11.847206 -3.6099272 1.6927243 -2.9523947 -1.0891601 2.0631142 -2.226218 5.1901755 -2.8293793 0.24041454 -5.418128 -0.38908082 0.36437857 -8.197735 -8.521117 -2.959675 4.268821 4.5440264 -0.45456606 -7.649311 -1.433283 5.192225 -2.6860821 -1.6883799 -1.8456211 -1.0391471 10.090294 -6.055349 -0.33302438 -0.33501008 4.9589906 6.63504 2.520708 0.6239843 -6.468593 -0.99042964 10.089982 -11.550846 8.461995 3.3453085 1.735889 5.7786875 4.000576 -1.254836 -11.153785 3.7069695 9.917763 3.7639182 1.5912468 -1.3971035 4.855538 8.151119 -4.9574666 0.7783456 1.7311101 4.562129 6.8139606 -4.540259 -3.8398104 4.8062425 -4.183366 2.8794274 0.517768 -0.07294301 -13.268496 2.3432508 1.1967409 -1.8404951 2.906889 2.6571696 5.543795 -7.086063 -4.1475887 2.2235768 -4.832587 -4.8747206 -1.4432727 -3.3954136 9.820316 4.443169 -2.9932144 -0.6708302 -2.5068414 2.8164997 3.8196206 -0.9681567 0.34083092 -1.1045356 1.4992385 3.450413 -2.755355 2.0629225 3.1469169 1.5425498 -6.033822 -2.4787755 5.7060657 -3.8403387 -7.403563 2.9620564 0.23760569 2.027459 9.263983 3.5635056 2.6231108 -4.8253026 -4.047254 0.9743294 8.980212 -3.090064 0.8769348 2.1473665 4.697569 -3.9419155 4.3160377 4.493516 3.7146924 3.6953852 2.6501958 -1.1745813 4.1365285 5.8166513 -1.8899794 4.1053343 -0.10362765 -3.1808925 7.10219 0.7968377 0.47201818 -2.618156 -1.0629934 1.3551512 5.710353 -7.0539556 -3.094806 -2.5093682 -5.9539504 -3.7853398 2.630448 -3.5297496 2.367647 0.112947874 2.0775652 2.6226182 5.1861258 -1.3145944 1.0349883 1.0997425 -1.0235748 1.5318636 -1.8889868 -2.936589 0.5933236 -6.67778 -4.8906207 -0.31196988 -5.3292546 -3.2222836 1.7244759 4.069637 -3.6801615 1.5365615 3.1740913 3.922877 2.9915185 -1.9047246 -0.058028035 2.1419096 3.689094 -6.874877 1.5568703 -4.8567705 -4.1382365 -1.479353 -7.504762 0.5829848 -8.580257 -2.1834035 -1.5668535 -0.7047777 4.457157 2.3859017 1.3270406 -3.469066 -0.066779666 11.617781 7.327232 -3.2590382 1.152126 3.9668617 -3.5599818 -6.106238 -12.8644705 -5.2821894 -8.443312 3.7360191 1.5911727 -4.8373165 0.23134267 -1.0100679 6.672258 0.24687317 3.456199 2.2475781 11.982946 -1.3958311 1.6434442 -5.702404 1.126339 -2.7684216 1.9581109 6.2117314	15alpha-stemmadenine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of 15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of a 15alpha-stemmadenine.
70678772	-9.243166 7.1937084 -10.6948805 -1.9256899 -6.5372868 -15.347496 -5.728951 0.77629155 -2.902434 5.477993 3.4480512 -22.864475 -3.0455067 12.342117 -4.750817 -2.0197904 5.5529513 1.5473778 -25.552422 8.055733 -18.071695 -13.572231 -8.284071 -15.210734 -9.473877 6.0688725 1.326715 21.417698 -7.631412 -13.194303 3.840965 -11.429226 3.0918624 17.651745 16.617046 7.6332054 -7.8917937 1.5749097 -8.593874 6.532627 -0.6360705 0.4807653 -4.1260643 -7.5095534 -14.941429 -11.763865 7.31505 6.120282 5.2630415 15.344921 12.656332 -1.5601571 9.347964 10.799022 2.6197877 -1.8576936 2.8051128 -0.73158056 -5.0444474 -6.7997646 -2.8261657 -7.0941343 4.6128626 16.662407 -5.2211785 -0.34803247 14.668264 12.484074 2.5736806 1.1173166 -4.0085087 9.479477 -17.678722 -5.2865605 0.71491957 -10.606235 -16.302074 20.462898 15.004559 17.644497 -5.144104 -9.4405155 -0.92419875 18.537653 5.6543093 -5.9131556 9.192932 -0.4644779 29.225615 -14.489999 -3.037334 -4.0587263 0.5610252 4.374175 -9.6826935 15.339402 3.4976768 5.5037537 -2.022559 1.3433814 1.5010127 -8.488648 -20.017641 -1.6686852 13.765913 1.0847236 -1.445072 -6.6121984 -5.5202456 22.242609 -13.383795 -11.407607 -18.61126 -5.0427513 16.90137 -6.6512613 6.5869894 7.1414866 12.862084 16.331757 8.01206 -1.9577236 -17.771393 -2.8966405 17.17352 -25.27288 31.28207 15.980591 -2.453394 17.865393 22.298819 -7.6758895 -22.342857 15.626075 26.344868 2.096887 8.513983 3.9908557 21.326277 14.522846 -9.246043 -6.9534254 -4.2642922 13.675322 23.205862 -13.34585 -8.58786 17.708181 -16.60364 -2.7389379 6.42388 -5.166316 -34.317684 7.1331973 -1.6855412 -7.238581 22.974646 8.260448 15.561899 -15.754465 -16.648396 3.4039845 -24.853825 -10.785049 6.6369553 -11.215805 29.04769 17.417343 -13.550789 -9.408285 -1.7978715 17.157808 14.473283 -1.926641 -4.1312704 -13.874002 14.992001 24.065102 -16.745932 -5.6354904 3.5481591 2.221156 -10.607376 -6.624606 15.269056 -7.641008 -3.2383988 12.216006 10.677788 6.6286616 14.275984 12.302535 7.0541687 -5.1919518 -4.257047 3.7600226 5.975974 5.6377506 3.3583288 3.464132 -1.4817287 -14.726197 10.038054 16.81459 1.7023757 3.5267236 4.8899865 -7.547556 2.7646532 4.8357105 5.8516088 1.0204475 5.986286 -1.3855052 7.4662943 10.5359955 -2.794192 -0.64947784 -3.840685 -2.7433805 8.34121 -18.82319 -11.367059 2.837737 -25.574125 -7.733666 -0.5271515 -5.365247 -9.674582 0.795807 4.026177 9.678188 -0.4539041 -4.5058727 3.3993802 0.12655553 10.632301 0.060702484 0.67533016 -3.235434 -1.7999957 -9.837302 -3.0439162 1.4555577 3.3879857 -5.5444574 4.296253 -1.3666295 -7.4249544 -0.109746724 20.879688 10.514849 -2.7454362 7.795271 -9.194131 6.0805693 12.92643 -14.070955 -1.270236 -3.8423338 -3.4012313 -10.685352 -16.952126 0.8735559 -7.8803797 2.420038 2.634971 3.6170976 13.527744 4.89544 2.2379022 -14.908965 -2.450047 12.756162 19.25088 -5.691124 3.5750704 3.319235 -3.11347 -11.276843 -25.819324 -7.009246 -11.685712 12.7409315 19.24126 -9.645796 -5.5916653 1.3845646 19.799051 1.4961554 8.499946 -7.249894 27.75422 -12.645988 -0.35803372 -22.86188 4.9833894 -2.4267461 -0.13824613 11.4756565	Kempopeptin B is a 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzyme trypsin. It has a role as a metabolite, a serine protease inhibitor and an EC 3.4.21.4 (trypsin) inhibitor. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.
135419186	0.4801625 9.55415 -4.7083855 1.4286163 0.77301055 -10.342449 -6.532496 5.096779 7.576546 3.5678232 4.643623 -8.648684 -4.5588026 15.09752 2.4966145 -3.4839652 3.5146558 -0.9268558 -18.152626 4.8728924 -6.160202 -6.5555267 -13.386297 -3.7338908 -7.483937 1.4284949 -3.062449 5.4713755 3.8437853 -4.3723025 4.0438886 -1.6747607 5.921169 9.290233 13.107204 -0.26749325 0.20723544 4.192436 1.7062632 -7.9360933 -3.997984 0.18079247 -1.0335114 -1.098674 -6.04762 -1.1098574 4.7629766 0.8247366 -1.15329 5.360975 8.664396 -5.1628485 5.2611647 7.347517 4.659344 -2.1083884 -2.5191271 -1.1241869 -6.1327724 -1.9526803 1.9685212 -2.7252138 1.5378394 5.9598017 -4.9519396 -1.9602861 3.0476599 6.0409846 -1.0551238 -1.5730598 2.0931916 -0.91496706 -5.0343843 -1.200736 -0.20092294 1.2541642 -5.9689317 6.1681914 6.5870566 2.23053 -4.36942 -8.141672 2.6771624 5.3464103 -4.1129346 -2.1265454 6.061235 1.1840438 3.9071717 -5.7788587 -0.75365067 -2.942679 1.2600931 -2.7479167 -6.62522 -0.4182654 3.13395 -3.738829 0.2822253 -1.276049 3.5376453 -0.29767725 -11.994406 -0.986246 9.232077 2.3348248 4.9422517 3.6911263 0.3041569 3.291603 -5.163073 -0.13698746 0.7838586 -4.0303373 14.427541 -5.53686 -1.4287972 0.57202893 13.352749 8.568626 7.0588417 0.018795993 -13.940422 -3.6327734 8.132299 -8.703759 13.989 3.7109199 -5.2301073 7.6871643 -0.4028538 2.6602085 -11.629362 6.125822 18.175943 2.0114095 7.7826695 -0.78280103 9.989066 11.286866 3.627967 -5.7668386 5.7335534 8.90216 8.635646 3.3071465 -4.24508 13.330733 -12.618208 -2.5558527 6.038408 1.8060802 -14.623745 -0.9246611 0.21891248 -0.7779892 11.57337 4.2008877 3.2844744 -5.6348777 -4.5921345 -2.1287508 -10.557652 -2.1199987 4.271359 -7.972086 16.005232 5.19933 -4.9410105 -3.2048802 1.1231948 -1.6538646 8.527843 -7.7440624 1.7602813 -1.0192543 5.5277205 0.9344412 3.3875067 6.7227197 -4.997737 -0.7956133 -2.069033 -2.509378 5.791646 -3.3911297 1.1385771 -3.4863834 4.8323703 -5.2216973 9.95021 -1.4282266 -3.360777 1.6257187 -6.3355637 4.2064934 -0.84303826 -4.728701 1.6363072 -1.0769725 3.552847 -3.3198109 3.9086332 8.784966 5.696145 1.4053259 2.126272 -6.190212 5.1745644 2.8325448 1.0595728 4.260249 -0.43603492 4.0982804 2.0217352 6.002929 4.215677 4.641817 -1.0322424 -4.3539724 0.9319174 -16.607218 -4.0601654 2.3474143 -4.676542 -6.500884 -1.6219517 -9.844259 3.1080072 -4.0079937 -1.6720748 1.6128833 2.0646603 5.294253 -0.86626536 -0.2265968 4.9899836 1.8895218 -0.8315957 -1.3249234 3.3778481 -12.391843 -8.628817 0.3119618 3.0816786 -1.5673554 6.2746673 -2.0637956 -3.0367775 -2.4890394 9.629244 2.8166628 4.5279584 7.2318835 2.153094 6.5685873 2.7647939 -12.510089 -4.0343866 -3.6131415 -4.1488185 -2.5519586 -3.3762145 3.554587 -4.9500213 -2.4015372 0.9243066 1.5305227 5.434603 2.1844254 2.054073 1.512228 3.3713906 3.3933375 13.746023 2.2132192 7.125872 -0.37961888 -2.6868784 1.2580485 -1.3983412 -6.56893 -1.8696536 2.1159577 3.9276423 -7.310159 -7.749406 -5.7793736 3.7731187 -2.3312476 1.2852865 -2.603332 12.219452 -5.17891 2.5683448 -8.006545 0.58118117 -1.952016 1.7069906 0.14041042	8-bromo-3',5'-cyclic GMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP bearing an additional bromo substituent at position 8 on the guanine ring. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has a role as a muscle relaxant and a protein kinase G agonist. It is a 3',5'-cyclic purine nucleotide and an organobromine compound. It derives from a 3',5'-cyclic GMP.
70679090	3.3593676 11.343989 5.1931267 -15.743214 3.5673256 -18.51361 -4.874871 10.094888 -6.087509 7.1911874 10.2184 -18.550762 -2.2843504 -2.2431498 -0.9282341 -8.225675 -1.7525454 6.4245434 -27.983269 3.3982494 -14.085751 -13.473438 -5.080183 -27.260084 -9.855671 16.393032 3.2594922 18.617907 -10.5945635 -12.170375 4.285207 -10.364635 -1.3501226 15.180062 21.641584 12.172527 -12.093673 29.045544 -5.3573003 13.720735 -8.300192 -17.853859 -2.4520693 -2.9983246 -20.875172 -0.90291184 -5.299552 9.491175 -1.792971 22.182425 16.290165 6.8597713 15.342766 9.965334 15.400228 -13.544947 2.3282812 2.6446776 0.51225513 -8.210242 -2.8522885 -24.831377 4.3089075 26.113077 8.973688 0.79828966 1.4437718 -0.043918073 4.364368 -8.890334 -0.35898668 -0.07725906 -12.9232645 12.459989 -4.744723 -1.2585251 -9.353637 15.839606 1.7215686 5.31156 -17.318396 -5.337866 -0.6900669 15.503176 6.5531483 -2.6527665 10.382757 6.396866 27.229763 -13.292017 4.103146 10.934369 10.409615 -2.429091 1.2797029 -2.6763504 4.5113487 2.822028 7.985187 14.678306 14.232214 9.022713 -14.607767 -1.5606239 -10.962813 11.106549 1.2641757 5.94279 7.6725955 18.552563 -12.964879 11.463828 -14.242732 -4.6825676 8.546209 -6.70574 -6.585386 10.523643 15.619138 22.835695 26.373962 9.886746 -17.78491 -0.6534647 10.13078 -36.82433 20.247866 25.18955 -4.031447 14.34689 22.975342 -12.046221 -11.714465 13.346865 21.035627 -5.3283057 10.333157 3.8709795 31.824652 2.7269125 -16.571703 2.3441062 4.115491 11.91728 29.924921 -32.72755 -13.62516 26.743671 -21.943747 2.1967497 9.931901 -0.50146925 -16.929665 8.923763 -10.640219 8.27009 16.465225 23.876001 35.37619 -3.618716 -25.04737 5.679548 -13.295539 -16.068497 17.197844 2.5153112 22.662436 20.01624 -11.500452 13.272215 8.89756 22.620518 -0.5877945 -0.5400477 -6.95068 -2.2691872 31.266924 15.720952 -27.210983 -28.18169 -1.6783586 4.182437 -13.518075 3.6982079 15.162439 8.41412 -2.249449 -2.4193077 11.831438 18.85011 8.425718 26.668777 -5.62165 -0.7171171 -0.18031177 5.8360143 2.2126763 14.406348 12.059825 3.4258962 -11.098034 -1.6020366 8.885519 11.960792 5.7462273 -16.288734 0.3907313 0.10114558 1.1113678 3.081449 -5.867288 -3.5807104 5.883338 -19.566435 -2.781117 2.489911 -13.966756 -2.4801989 18.236696 -10.30692 -7.5383964 10.248352 -9.2308855 11.820831 -36.1824 0.61356026 -14.37142 1.6770862 -11.763171 18.350939 0.08977099 4.5130095 -10.28306 -7.9376445 2.0621758 -0.846947 25.24513 1.065649 -14.286401 -1.0098236 -4.709836 -7.401691 6.7909884 -6.677529 11.858213 9.696227 3.3826594 -8.963687 -9.135897 14.686412 13.055011 -0.08902697 -4.187454 8.149307 5.899608 -3.702083 12.286393 -19.21378 -16.662878 -5.6628456 0.8094471 -13.085672 -0.7303721 -7.5506234 11.809966 -1.6752832 6.3084965 -9.881896 18.691767 -7.629068 -10.148308 -8.075667 0.60214925 4.7242 8.809907 28.249767 -7.0485625 -8.752932 17.068539 -6.050141 -10.463709 -1.9214299 -5.154272 -2.8848567 22.716516 5.293314 -1.5064411 -2.0345569 18.253222 13.471564 17.838385 3.1855757 19.320526 -2.7404423 7.4204483 -19.546896 8.997447 -1.970938 11.186488 10.570704	N-hexacosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
688484	-1.2299234 5.7743964 -0.3097429 -2.8288467 0.3753383 -6.3124905 -5.755186 0.9818262 -2.155242 1.8421301 4.6433754 -3.997905 0.0562685 2.1984723 1.8804568 -1.929544 0.6100992 0.7558743 -9.330542 3.8336978 -2.0916078 -1.1437618 0.64538485 -4.820918 -2.037412 -0.42544585 -1.0049524 5.716073 -2.0432644 -3.9455254 1.2224016 -1.9597285 -0.3666008 3.0301335 1.4811082 2.8786068 -0.28821546 3.6264007 -0.15302077 -0.03075186 -3.0592222 3.5349517 -1.1151974 -4.205275 -2.071422 -3.594544 2.228485 -1.1120713 -0.23906241 3.3766088 5.585416 0.39302462 2.6264179 1.5352553 0.83412176 -0.7325904 -0.32736906 -1.8489273 -3.847283 -2.0788448 -0.9437819 -2.7179954 0.08777186 4.454387 -0.3217244 0.19189617 2.014864 -1.8186446 0.71495885 3.565911 0.96465003 2.5343473 -3.2575622 2.1667998 -2.5914485 -0.16781193 -4.6448197 5.373937 3.302483 6.8436227 -1.5786096 -2.6775184 -0.35223943 1.3847114 0.81989884 -2.4294264 0.9597255 0.36178693 8.114027 -1.2415541 -2.4105234 -3.175747 0.4089546 0.7607832 1.4412695 1.6549697 0.9121956 -1.2474059 -1.0149213 0.12001583 1.3561604 -2.0760138 -3.5862677 -3.1227489 0.15684013 0.3083426 0.32337597 -3.912766 0.3611256 2.178395 -0.73363924 -3.242057 -5.712522 -0.17643006 5.428945 -1.0996429 1.0113168 1.9898652 0.8906544 2.084009 2.6887896 -0.20515244 -3.791635 -0.14612703 4.168221 -7.2035174 5.1642704 5.900624 -0.95660424 1.7485418 4.788359 -0.244362 -4.9122663 3.5277154 5.663276 2.1775193 -2.0892153 -0.5391858 4.1041007 2.5239563 -2.7418513 -1.8705988 -1.9640152 1.9279287 8.629905 -7.6454844 -0.54613656 3.228022 -4.053465 2.1516585 5.8045826 -1.2168353 -7.347763 1.7513461 -1.0456929 3.0442836 4.7642584 2.512049 5.0892 -4.9620647 -5.6293793 -0.8532205 -2.399222 -2.5269043 5.6551843 -2.5635908 8.796341 4.0403194 -3.8183026 -0.25545233 1.7926437 2.0361166 3.8362336 -1.0860204 2.2432568 -1.9323281 5.2245154 3.1829672 -5.2019563 -4.0084767 2.9408958 -0.053719006 -4.844783 -1.057271 3.0581317 0.5599065 -3.430321 2.3850412 0.99799174 2.2743785 2.7843716 1.3808398 0.5654525 -1.0201555 -2.5025764 -0.34552014 2.4974074 0.4201861 0.640248 0.1316337 -1.2775013 -3.893639 1.4010894 3.532524 1.2986987 -1.0037476 -0.56356907 0.11540523 2.8280683 3.1009126 -0.596635 2.0674691 0.7542094 -1.2033184 1.7546558 1.8614401 -1.87369 1.9799106 3.5846715 -1.3375993 2.6497517 -2.678241 -3.6471636 1.0427302 -8.459279 -0.438331 1.8110852 0.34695804 -2.0310435 0.40973544 1.6584783 6.21938 -1.1290169 -3.247464 0.15328385 0.72692925 2.4501438 -0.28158543 -1.8133404 -2.1836288 1.2305411 -0.5040494 0.09035306 -1.7754551 2.1291199 -1.59189 0.6270638 -0.4982456 -1.2247055 2.973112 1.3103657 2.9236948 2.6944208 0.047842644 -2.0170324 0.07586512 1.9064771 -5.2503524 0.07521367 -2.0956392 -0.15062556 -3.526663 -1.9221627 -0.29239953 0.1190745 -0.895962 -2.3727167 1.677512 1.1227406 0.54570913 0.19371562 -1.5319495 1.200013 3.005823 7.2906055 1.0099728 0.76385605 -0.27505335 2.1185505 0.021867577 -3.6317408 -4.427131 -3.8389292 2.6409745 5.3314767 -1.2651817 4.008895 -0.8406172 3.5020614 -1.2101814 3.058377 0.6963938 6.54471 -3.1677468 2.9980721 -4.281064 -0.55838525 -0.06484499 1.8346777 5.2706223	(R)-methocarbamol is a 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has R configuration. Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enantiomer. It has a role as a muscle relaxant. It is an enantiomer of a (S)-methocarbamol.
17756767	0.84292597 13.840309 -0.7364456 1.7779102 1.5142859 -18.792715 0.35178697 6.3569026 12.659888 2.8457944 3.2975216 -7.217635 -5.4252076 14.847387 2.2471664 -1.7836317 6.982666 -1.0541189 -23.508102 12.406405 -8.7144575 -12.938803 -11.919591 -4.4195204 -10.186015 -0.5197872 -1.3768184 9.959824 -1.104416 -6.845841 0.33323944 -0.17540254 5.390287 8.298237 16.11357 2.154651 1.737896 7.524432 -2.10297 -3.648346 -8.172583 5.793434 -0.96886516 -4.115209 -8.268171 -0.19858679 4.1806707 1.6153138 -0.8324268 8.75833 13.091872 -3.8992963 6.7970295 4.473807 10.268702 -2.631771 -4.035829 -0.616318 -7.5472555 -3.800731 2.8009977 -5.3143554 3.0724049 8.414627 -5.3481526 1.1462471 2.6963916 5.540375 3.7285194 -4.311926 2.3383687 5.2591467 -10.119174 5.433029 0.9095243 -2.7193549 -14.505624 12.698806 2.7803211 4.605002 -5.127568 -9.4754305 0.28203166 2.2997367 -1.5489408 -2.722032 10.644865 3.2253282 9.813987 -8.356444 -2.1209738 -3.0425794 3.065649 1.7615597 -6.4983144 -0.86935973 9.190747 -1.029583 1.9313972 -2.9341261 5.823317 1.9652722 -14.081143 -2.5619516 8.209801 0.26172832 2.4488354 -1.505649 1.939655 9.995287 -10.030243 -2.2412314 -0.27745706 -1.2039852 15.104535 -4.805082 -2.333993 -0.65822583 11.03758 6.8595963 10.469575 0.11662277 -18.576748 -3.721458 7.835236 -16.077597 18.149687 9.742602 -5.3598337 11.922695 3.8485484 4.3492885 -13.359195 11.94519 23.546389 3.5967145 11.12392 0.2689225 13.530749 15.479995 -0.18086688 -2.0798693 2.3375785 6.48097 20.658329 -5.9790726 -4.666743 17.750685 -12.586591 1.1270863 12.355469 1.9535173 -18.157656 0.05501869 -2.173428 5.760428 16.939512 9.765658 13.450653 -7.505615 -10.49956 1.6936296 -15.838217 -2.8445446 3.9061341 -8.168939 26.499954 5.528538 -10.903881 -3.923767 6.922715 8.37184 10.216975 -5.4730287 -1.2976137 -2.9791627 13.581342 6.106204 3.0338984 5.573892 -6.195021 0.26848724 -9.260392 -1.6888047 6.007175 -4.2173896 2.1366172 -4.8429866 2.0069282 -5.418179 9.712528 5.7997527 5.3134418 1.1180344 -3.0178542 7.5863347 4.6468644 -3.402956 -4.7101893 0.19833621 -4.3470874 -6.658112 6.941437 11.742714 8.103861 5.3975844 0.6195266 -3.3772097 5.31188 9.446676 5.062616 0.33011702 -4.859118 1.7083952 -2.7399807 6.008618 -0.65550834 4.024322 4.772074 -4.84076 -3.8887465 -10.306478 -3.8348112 4.627213 -4.616554 -10.303137 -6.7199664 -1.5185082 3.177248 -4.4261565 1.4316176 5.725325 2.5883224 3.06318 -5.1691546 -1.991755 10.132006 -1.126057 -7.439598 -5.5144424 -0.32076973 -6.036728 -6.3700643 -1.6045557 8.295735 -1.9318082 1.8728125 -4.482148 -1.7459102 -3.3220868 7.3272324 4.960581 -0.4484052 3.6940157 2.1425683 9.204778 0.39296457 -14.543404 -5.056896 2.2884614 -5.607397 -3.7752564 -2.2438033 0.68984187 0.31050017 -5.1621857 4.341798 1.2954874 3.1072307 -1.1778911 2.9901729 2.5325716 2.8802056 -2.33583 15.362882 10.392228 0.9297887 -8.592798 1.0447042 3.7972999 0.19786063 -7.8789597 -5.350073 2.2142742 7.109678 -10.825193 -4.2117414 -6.8090115 8.441253 0.9120605 0.73128814 -6.579393 16.105717 -4.470247 2.934558 -10.3877735 -3.3497982 -2.0582693 4.4242616 5.9421706	UDP-beta-L-threo-pentopyranos-4-ulose is an UDP-sugar. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an UDP-beta-L-threo-pentopyranos-4-ulose(2-).
4456	-2.2240663 0.7765806 -2.4856162 -1.4698203 2.593158 -3.2410448 -1.8539308 1.2866174 -4.4475965 2.6479654 5.008291 -4.8757405 1.3782508 6.383918 4.8229446 -1.7319541 -0.74015635 -2.0329738 -9.386016 3.210264 -2.090124 -4.0430555 -0.5713126 -2.6173375 -1.3872727 1.4046972 -2.1871598 5.2472763 0.41530615 -7.9739213 0.3595171 -0.7467915 -0.8867235 3.456966 2.0851352 3.672336 -1.5286989 6.784215 1.8253013 0.46158358 -2.491893 2.1687942 -1.0194285 -3.014808 -1.6058068 -0.065042526 5.2868958 -4.5653706 1.6897156 1.3578166 4.875177 -3.3905754 5.002552 -0.3292698 3.1200368 -0.8526224 -0.5621226 -2.1870017 -3.27636 -1.3451365 -1.933216 -0.3763359 1.4275167 3.9658918 -3.0706425 2.9139228 0.10802798 -2.5246139 -0.7950843 -0.8532088 -0.77815276 1.511662 -3.614053 2.9395676 -0.81940246 0.15555027 -4.5454855 1.2391902 3.9918396 4.7472587 0.88790154 -0.06016671 -0.71641326 1.3993211 1.1245059 -1.1433897 2.6621215 -0.62954617 3.8780277 0.30481753 -3.0168097 -1.9471129 0.66408503 0.040409863 0.30044118 1.3668889 1.623885 0.25626737 0.52842283 -0.598281 -1.1121575 -3.5657077 -0.43367708 -0.06623318 -2.4051378 1.9107676 -0.5730743 -6.1876154 1.3021071 3.401074 -4.8331213 -2.5369682 -6.364461 -2.715538 3.433563 1.9375398 2.6240065 4.1687174 -1.1080514 2.6869414 3.088531 -1.4565154 -0.6616094 0.5525379 3.837208 -10.121805 6.2166796 6.2775173 -0.36262184 2.9620297 4.904795 -2.0003061 -6.393833 2.0996287 1.9473267 4.5365615 -0.41382742 -3.0329955 3.013514 1.366539 -4.0448375 1.3689094 -0.79472494 0.19988742 6.2656484 -4.2619786 1.5864122 0.4982422 -4.5384507 1.0452815 4.313434 -3.9666846 -9.97009 2.1324685 -1.2035275 -0.5252291 0.17303562 -0.7836517 4.103222 -4.0082426 -1.671511 2.841167 -3.8234015 -1.9709328 3.6390176 -2.319666 4.829022 7.744433 -1.3072301 0.9784061 3.3747106 3.093508 3.5103233 4.1685915 3.1723661 -2.7456732 5.9979954 1.3491138 -5.9284935 -1.423706 4.192421 1.1681197 -3.9603531 -3.6854355 3.095473 -0.6428776 -8.567416 4.2980785 -3.2648532 0.54718125 6.9733644 1.1239214 0.6461829 -1.7498591 -0.074087396 -3.177104 1.3886063 1.6782604 0.30234015 1.4120525 1.0188081 -4.441117 0.8802339 -1.4024719 1.4892778 0.59928554 0.5849039 0.1246151 2.8880606 2.2278595 -2.25215 4.278545 2.0496554 0.20139731 3.2232838 2.7997506 -1.3444557 5.3368983 0.88096094 -1.363211 0.5972967 -2.8968167 -4.43725 -2.018146 -3.6479485 -1.0864503 3.281489 -1.2701854 1.2547828 -1.3915775 5.0078 6.069544 -0.5529747 -3.2774787 0.5807788 2.4679 -1.97417 -1.1979553 -1.4416326 -0.54755783 -0.45057514 0.618559 0.7769476 -0.059935775 -3.0880587 -1.6006712 1.2806517 1.4176842 -2.908213 0.81704116 -0.1729714 4.355758 3.4166582 1.3324289 -2.1725304 0.33279568 2.369532 -1.5732514 0.52830905 -3.9591017 1.5088183 -1.40768 -3.4382207 -1.188395 -1.8309295 2.2178411 0.23574692 -0.8485349 1.9591593 4.102404 -1.2731497 -2.4258306 2.9566252 6.700703 6.4149466 -5.5840473 0.6511396 3.3352618 0.998819 -4.2763343 -6.2635403 -4.9272504 -3.2537892 4.9881096 1.1011136 -0.5821192 6.275341 -1.6253812 2.240104 0.4490781 3.459447 1.9087052 4.0221415 -2.9588437 1.6152021 -5.5215983 -0.5319247 4.8404865 2.93397 2.0803423	Neostigmine is a quaternary ammonium ion comprising an anilinium ion core having three methyl substituents on the aniline nitrogen, and a 3-[(dimethylcarbamoyl)oxy] substituent at position 3. It is a parasympathomimetic which acts as a reversible acetylcholinesterase inhibitor. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an antidote to curare poisoning.
25192237	-2.2593164 5.382713 -0.5431161 -3.174506 0.72600377 -3.885236 -6.7144837 1.6063027 -1.7690024 2.993114 4.7262793 -5.657713 0.5160761 9.334239 3.7426984 -2.3697035 1.1502055 0.14543833 -7.8437047 4.0323496 -3.5848088 -1.5126741 -1.1775936 -5.2261353 -2.3971272 0.12435359 -2.1148438 4.8463674 -1.2882729 -2.7108018 0.65391576 0.86786896 2.5723138 2.8467226 0.6289118 3.185933 1.8416742 2.3507788 0.913916 -1.4093208 -1.6486272 1.7226518 -0.80252075 -3.1627934 -1.2165798 -3.7369606 5.4733443 -3.5749624 0.8849968 3.6009884 4.831298 -0.92797387 3.6784124 3.1034489 0.16751736 -0.06852415 -2.0114095 -3.0653853 -4.492513 -0.19338968 -1.3828956 -1.7117023 -0.6979884 2.291549 -0.860884 -1.2901863 -0.9554105 0.094710924 -1.8541992 2.839375 0.0021802485 1.9950774 -2.937184 -0.043855354 -2.0625913 0.44470218 -4.603867 5.6799436 3.6527836 4.6460824 1.7924728 -2.7411077 2.1722803 -0.31145218 -1.4072253 0.4083079 1.1000576 -2.060322 5.877528 -2.5470228 -3.5987744 -5.5542507 0.8517427 -0.7860407 1.7295742 0.41080594 -0.33172512 1.5111674 -2.4916098 0.46300563 -1.7105216 -4.1640315 -4.6075773 -2.6724422 2.095612 0.9732132 0.9849382 -2.8934505 1.3723408 1.9323103 -2.1058273 -3.2797372 -4.4946985 -3.6148522 5.021633 -3.4185817 2.743828 1.2822088 1.6040567 4.106486 3.8534088 -1.4851389 -4.791326 -0.07606727 7.0160294 -5.7446027 6.7853155 3.3907723 -0.6132654 1.3995341 3.9372115 0.2310124 -5.9874487 0.43528795 7.1007175 3.552123 -1.0240026 -3.2699134 3.1567578 4.4468703 -3.901041 -0.32743558 -1.6127703 3.6763043 6.3453755 -6.007709 -2.15755 0.80571324 -6.9808054 2.5144694 7.588759 -3.099364 -10.833739 1.6270342 -1.4924262 -0.018086493 3.6794012 1.2930971 2.9380963 -6.791852 -1.2987143 -0.48042262 -4.3220844 -1.5452621 5.046708 -2.3112838 8.108264 2.1556847 -0.21104842 -1.075222 0.4471511 -2.6890619 5.3269677 -1.7007347 2.4582226 -3.5746694 2.7379444 0.6187447 -2.62591 0.24805702 4.15305 -0.4199146 -2.7312148 -2.252869 4.69714 -1.8064135 -4.678494 2.8950322 -1.25415 -0.2290058 6.8422318 -1.6425451 -1.7233708 -1.8262826 -2.9795146 -1.8158123 -0.075363815 -1.9818324 -0.04681477 -1.2333847 2.9681356 -5.7298265 1.7323967 3.2141953 -0.33449915 2.0429738 -1.4350954 -1.0841639 5.8457947 2.6204834 -0.42109346 6.2495728 3.06598 2.7972002 3.841694 2.9330094 -1.6003053 3.724175 -0.6623901 -2.3649192 2.5087698 -9.991042 -4.3249836 -1.4260414 -5.646551 0.06773701 6.047932 -3.5143566 1.9898759 -3.5219274 -0.782738 6.258313 2.2742414 -4.3379107 -0.9321407 0.8380322 -0.38159686 0.27351794 2.0710976 0.22270612 0.43806794 -4.8098493 -3.046397 -0.3137676 0.8191026 -1.5412861 3.4694502 0.14950588 -2.4223664 0.42180228 1.4779215 3.4571357 4.2745275 -0.6289227 -2.3610392 0.14913361 2.7368433 -4.120889 -0.13320892 -5.229598 -1.9273201 -2.985055 -5.4484525 4.077712 -5.0109515 -0.10672915 -2.7117505 1.3302618 0.13049316 3.5388463 0.35952407 -0.38565242 2.7003443 5.597862 8.80729 -3.4392333 3.8245678 2.757239 0.12944645 -0.6235782 -4.1802316 -5.352552 -2.9940073 4.647892 3.9238753 -2.3566563 3.3110838 -1.1869822 2.9735396 -2.1914968 0.6481758 1.4824634 4.6861663 -2.646774 2.2447639 -2.9635084 0.55026865 1.4762325 -0.095770925 3.1656823	Caerulomycin F is a pyridine alkaloid that is 2,2'-bipyridine substituted at position 6 by a hydroxymethyl group and at position 4 by a methoxy group. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a pyridine alkaloid, a monohydroxypyridine and an aromatic ether. It derives from a hydride of a 2,2'-bipyridine.
91666446	4.2099533 4.999633 2.9407341 -7.477985 1.4049009 -6.6618376 -1.3236225 7.221926 -3.981871 3.7000415 6.6135473 -8.538941 -0.53708327 -2.41274 -2.7567909 -6.282752 -2.7630112 3.660208 -7.8008366 0.4923949 -8.770722 -5.4077873 -2.9738727 -11.42247 -3.8292797 7.583573 0.8077536 7.5008388 -5.6244 -5.929167 -1.3536482 -5.648153 -0.38247436 5.978462 7.136306 5.4014335 -3.4605653 12.441002 -2.6215594 7.8510523 -4.8307095 -7.8404737 -0.6330453 -3.2382133 -9.8788 1.4983788 -0.9317459 1.7607853 -2.4937928 3.867095 9.261834 1.6357853 6.187051 5.922598 6.531337 -6.292819 2.6106944 -2.8490317 -2.2437353 -2.8153276 -0.27927685 -9.753552 1.8090028 10.6005945 5.837896 1.9035777 0.51099974 -1.7270128 4.55489 -2.700449 0.20068438 0.45325232 -6.4129257 4.221939 -3.5759032 0.19701023 -2.8149252 4.405123 0.85566473 1.4669812 -6.0020404 -4.592727 -0.79844594 3.7319317 1.6414518 -0.9840831 5.049916 5.505759 9.873767 -3.1441245 0.9978365 5.8655224 3.8542666 -1.9356148 -1.721841 0.60937977 3.9308295 -0.8125469 5.365692 5.998462 6.6614866 4.961478 -5.1882863 -2.1233294 -9.957408 3.1963246 1.1337283 -0.33614418 4.316534 9.534787 -6.4398003 3.2769778 -7.0248303 -0.43639764 3.5703042 0.351613 -0.2569791 0.521193 6.487947 7.3163123 12.7032795 2.1563637 -10.202759 -0.6805524 2.227345 -12.951687 7.9067044 11.229522 1.4586049 5.2014933 10.72871 -5.6026382 -4.974944 4.4557567 6.6815825 -1.4735909 6.557872 1.930952 14.138093 -1.0735458 -4.966313 0.8393919 0.1399562 6.5286417 10.642478 -13.810863 -2.8636906 10.989106 -6.2248406 2.1330636 3.4197652 1.2770737 -8.204206 0.22829558 -3.372582 3.598155 7.1388874 10.057051 12.328026 0.1338506 -9.326535 3.28295 -6.1921344 -7.541153 6.259739 -2.6448705 5.9856124 7.062759 -7.10276 6.3439755 4.791972 8.959225 -0.67711335 0.23288989 -2.2751007 -2.5581248 13.156235 5.4195185 -6.8027225 -12.772284 1.8597741 1.9779066 -4.689183 0.7942778 5.3395505 3.1865845 -1.6512674 1.2490176 5.6925807 8.315427 3.210597 13.853866 -2.3975682 -0.3042452 -4.1912546 1.0524975 2.2642722 5.615305 2.014842 0.110141024 -9.311847 -1.4821547 4.9939904 6.4706903 2.4199674 -5.3876376 1.3456749 1.9002092 2.755808 3.9992642 -4.5574965 -1.5089872 2.5603397 -7.5291324 -0.3239522 -1.9225966 -6.4326215 -1.0512913 9.768068 -1.4475203 -3.5765421 3.2301078 -5.450877 5.3889217 -15.996277 -0.7606889 -3.1366193 0.26434243 -7.0853257 5.240361 -0.8664525 3.4632993 -5.6423764 -4.285652 2.2913933 -0.44670472 11.995029 -1.8815755 -2.5130944 1.3387258 1.1584184 -1.9767334 2.0870419 -3.6507022 5.922368 2.0057342 1.6059186 -0.54601103 -2.8861055 4.708868 6.171529 -0.9909768 -0.9027053 2.0808914 0.8903609 -1.1915464 5.504315 -7.1218977 -4.8329873 -3.5394523 2.4210927 -4.6791267 1.3130555 -3.4595795 6.451821 0.31481302 -0.4947119 -5.7554765 7.151549 -3.847882 -4.4781427 -1.5502855 5.174305 1.7045517 3.7247868 9.208789 -1.1035019 -5.865295 4.368534 -2.704886 -2.9526167 -2.9796922 -4.72542 -3.2587688 8.555314 1.728952 1.7357936 -2.428317 4.579172 3.2230794 10.2903185 3.6223292 5.37845 -2.0902238 2.420489 -7.915928 2.5539908 1.5901289 5.474655 6.1134677	12-(phosphonooxy)octadecanoate(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 12-(phosphonooxy)octadecanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 12-(phosphonooxy)octadecanoic acid.
56662948	0.31661233 7.4231324 -4.3805504 -3.6668322 -5.1157 -9.051127 -7.9476905 1.2429115 3.8597503 7.585746 4.459113 -5.0724297 -1.7145886 14.819251 5.370123 -0.5613701 11.152797 -2.7797375 -15.549775 6.768337 -3.2115855 -13.192404 -5.87623 -2.0099657 -4.8014145 0.10664043 -0.16274184 12.124337 0.18922901 -10.15751 0.3945418 -2.8444693 0.19676018 7.0653787 8.914677 2.5269542 0.29712573 6.498993 -5.550796 -0.31775716 -6.6853213 7.1548004 10.72256 -6.3487873 -2.5406659 -5.810282 3.0344331 -1.3821104 -1.9745485 9.128623 11.054364 -6.510706 7.4016128 0.06657572 4.388324 3.5933878 -5.3120084 1.1755689 -4.3772883 1.3269163 6.5182333 -3.8560994 -4.3044944 9.477314 -5.1465645 0.26186633 1.9986124 7.134757 -0.7066939 -2.5959594 -2.6048744 5.382275 -8.958537 -0.2928062 1.4570962 -4.771713 -7.3984323 8.9895735 6.222078 10.197251 -1.7165251 -3.0736504 2.5294745 5.7810054 -1.2484607 -4.986565 5.4719124 -5.7235675 11.801804 -4.0936966 -0.37506676 -1.9629341 -0.67673844 3.183223 -2.0158794 3.910047 2.966981 4.380472 -8.358278 -4.590525 0.9591859 -10.169921 -9.94563 -0.90948665 8.977995 2.7485874 -2.0163941 -9.989059 -1.902335 4.024322 -6.1801004 0.45953912 -1.313396 -3.4042635 10.830045 -6.553006 4.5799427 1.3510903 4.3535757 8.053674 3.4666924 -0.36644924 -5.659517 -2.9696689 10.118963 -14.746189 11.5946045 4.115608 -3.2107208 7.5572257 6.9514384 3.4643447 -12.554738 5.364773 13.993255 6.2843003 1.5907158 -1.881101 8.307683 12.908751 -5.157765 -0.015031949 -3.0801895 1.7258785 10.88054 -8.974398 -5.8741746 5.2436156 -9.659968 0.87240916 4.417732 -4.7754216 -15.356974 3.9820514 2.6330566 -1.6932564 8.7363205 3.1929882 6.309923 -8.890761 -6.0843606 2.1505609 -5.4832163 -2.603381 -2.2071805 -1.2917073 14.905624 5.49032 -11.705824 -5.237455 3.1928992 5.824916 5.5659933 2.279211 -0.9627422 -5.457556 3.6203117 7.878111 -3.028385 1.4888037 0.6029092 3.4666562 -10.180716 -2.8465972 2.246647 -3.388043 -10.783603 4.614083 0.6212829 0.8347882 9.040278 2.8576431 1.3128715 -2.151993 0.55098176 -1.6290592 7.15996 -1.368797 0.94816935 2.9083056 0.64237094 -7.8199368 3.287243 9.850467 2.751806 3.1734066 4.949864 -2.7016916 7.669237 7.3572516 1.3227463 4.966713 -2.5024428 -4.692789 1.4541571 2.7279081 -2.4179232 2.506269 1.7155677 -3.9591007 2.980578 -8.275072 -5.683164 1.3214232 -5.705117 -6.9746385 0.14769647 0.46773222 3.2827263 0.5161803 4.142366 8.079829 5.346195 -4.2665253 -1.2891474 1.4601772 1.6354492 -1.2739383 -3.3990777 -7.577486 -4.7548857 -1.5246576 -5.7331796 2.4390273 -3.3827662 -4.4927077 1.5788144 2.686607 -4.47053 -5.1756396 2.8234854 6.007182 -2.492168 1.5719771 0.041604877 5.831248 4.795861 -4.635219 2.024373 -0.6702993 -7.3447857 -0.11752705 -7.880108 -0.9130982 -7.324883 -3.574543 0.91175205 0.7884096 1.0520121 -0.10562807 2.5234253 -3.553279 -1.7598191 9.91987 7.9515796 -4.1047525 1.1879584 5.834898 0.7755986 -1.7747774 -11.28647 -6.199959 -1.903012 6.2559505 2.5771894 -7.1731453 -4.5530777 -0.43815705 7.508441 3.621845 0.8151981 -0.95783466 14.509583 0.16988535 -2.1924872 -12.417696 5.0719705 -2.1714213 0.8196329 8.320255	15beta-O-benzoyl-5alpha-hydroxyisolathyrol is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a lathyrane diterpenoid and a benzoate ester.
70678667	-0.7138488 15.859062 -5.5234127 -7.673647 -4.7114706 -26.244766 -6.1679015 5.481726 14.606297 3.2012656 13.333744 -22.625982 -4.8222847 30.95901 14.256651 -4.3176575 19.481224 -5.791775 -42.345165 16.874872 -5.999979 -26.489887 -5.8181057 -13.887709 -5.102303 -0.9579447 1.3509853 24.294796 -5.167937 -15.721162 1.7911335 -3.2783177 8.405058 18.96122 17.156181 13.638488 -4.1403766 15.102129 2.888857 -2.1429725 -11.00901 8.620343 2.4396465 -19.802025 -0.7058719 -2.859952 12.8066225 -0.79104054 3.3091865 26.896996 17.227692 -5.8109493 13.361338 12.784155 9.15163 4.252526 -11.798079 -0.56697404 -7.1447144 -4.4389167 1.0476892 -10.65714 -6.0739164 11.129285 -12.420455 -1.6622196 5.765315 14.854129 -7.0449867 1.8160315 7.279364 1.564549 -11.916474 0.014693648 -3.1327116 -12.98864 -25.15304 25.588474 18.884905 21.42694 -3.0618546 -14.807883 -3.3597155 7.7237415 3.8140461 -4.3645396 4.208103 -3.382255 20.255268 -10.6886015 -5.9186587 -7.383491 -2.5736747 3.3011441 3.2215507 5.3164062 11.755323 7.045409 -11.938249 -2.1474664 5.8244963 -21.263441 -26.178764 -2.5143027 15.031374 4.805713 -1.6003711 -8.704752 2.7679584 1.8540239 -12.44606 3.572191 -0.9700689 -8.234835 23.67802 -13.286738 1.8246804 2.194282 11.593336 20.724665 16.576061 3.1381152 -19.730675 -8.598641 19.082266 -29.288177 26.160624 10.811832 -16.352425 12.244187 7.155466 5.6728654 -27.924625 12.836711 37.01434 14.983052 2.5458014 -5.015512 24.96285 31.568073 -16.108547 -5.080229 -7.126625 7.4978566 34.274 -20.759644 -16.541744 16.413208 -21.790152 4.9289007 19.821484 -3.177008 -37.898064 7.8964324 -1.8568165 6.319935 25.764524 13.051044 13.817813 -17.177288 -19.043024 3.1598182 -13.150134 -5.8143563 14.14289 -9.831658 43.50749 17.017742 -15.830525 -8.714879 5.6113563 12.900028 18.916723 -6.6491838 -3.7905793 -1.5797365 18.701809 15.061428 -6.7128735 6.227075 -0.936841 -2.145566 -23.124228 -7.1278205 5.642076 -7.12743 -14.184475 4.4306893 1.7018274 2.184456 16.117853 7.5677533 2.9672034 3.188981 -9.295357 1.3460974 7.529339 -6.947853 1.4813378 -1.5972655 1.9307594 -14.339555 7.696452 19.183775 2.5820858 3.0298617 -0.33029306 -6.9712777 12.354707 13.591345 -0.6157276 14.541187 -6.617893 -2.940309 3.7551112 4.588088 -3.6897626 9.662214 8.363924 -10.07219 2.238854 -15.147282 -12.531574 8.411862 -15.724995 -13.480863 5.403737 -3.7230725 10.181308 -6.473589 11.745968 25.019348 6.4943385 -7.8414373 -6.998383 -0.27559355 6.7339525 -0.6339529 -10.981676 -11.848018 -3.5541832 -12.01523 -12.343003 0.23626107 5.5742345 -5.7104483 8.65311 -2.247346 -7.335696 -2.2532969 6.291831 13.957415 -0.22108881 1.526676 -0.20266898 6.555332 7.0006127 -19.434757 -0.72279644 -8.804932 -7.204812 -16.178722 -7.7776937 6.295844 -11.041108 -0.4224258 10.485935 4.5504446 7.029048 3.1445487 9.581163 -2.0646627 3.1023693 22.616892 28.611776 4.3210998 6.2965918 7.3739467 6.900171 -0.050279945 -20.24129 -15.127358 -8.676 12.460013 18.287117 -17.144003 -1.7695968 -1.5072734 23.797274 2.9502387 6.423629 -2.7118554 30.757114 -6.152753 4.4234805 -24.876596 4.9220896 -4.2164516 10.557515 15.62592	Adxanthromycin B is a disaccharide derivative that is adxanthromycin A in which the galactosyl moiety has an additional alpha-D-galactosyl residue attached at position 4. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite and an antimicrobial agent. It is an organic peroxide, a member of anthracenes, a dicarboxylic acid, a member of phenols, a glycoside and a disaccharide derivative.
11966235	5.8952613 20.58388 4.162969 -6.2560816 7.4127474 -24.163607 -2.8999739 15.392785 5.067505 13.065853 14.970355 -14.557946 -0.95477295 8.480256 5.4145575 -8.48587 7.6525726 -0.6046914 -33.56377 13.985376 -19.727938 -17.804235 -18.518847 -16.780544 -15.949498 7.3288283 4.0315933 17.65623 -7.634078 -14.551402 -0.013730533 -0.4595006 3.7513874 16.498318 19.116024 7.9671025 3.4864872 19.892443 0.4573626 3.8594222 -12.779571 0.40077284 -4.9069586 -8.324027 -20.1608 -0.1652574 7.107121 0.6885236 -1.851961 10.706767 20.266129 -0.13616604 12.357624 11.883952 18.320765 -5.5303683 3.119931 -1.2709184 -8.219362 -13.421095 4.2465553 -13.375437 11.910125 18.012547 -4.4909496 -0.95086217 5.439803 1.3208437 5.6827545 4.1639814 0.4342581 7.4238777 -21.397673 9.601237 -0.63712275 2.7080019 -17.614851 9.869469 5.399789 6.170723 -8.667824 -9.606806 -0.85296583 9.953756 2.0458472 -2.5660827 12.672768 6.7184505 17.186516 -11.020979 -4.1180487 -0.7776272 7.8499327 3.8372715 -5.665496 -0.4827008 14.80867 -2.5856287 7.0055957 3.6845691 10.493108 9.327971 -12.245602 -1.6905136 -1.9702903 -1.5074962 1.9863057 0.15841067 7.3735437 22.694237 -17.946604 -3.5886195 -12.561035 -3.0030718 13.436929 -2.8488672 -2.7272313 2.5471177 13.525376 14.009383 17.927034 -0.664448 -25.844307 -0.6767818 11.278225 -22.363392 28.830694 15.420239 -3.4317303 21.276934 14.207758 0.40393984 -18.36283 19.942516 27.505438 0.31105357 8.266726 0.95631826 28.39451 16.64851 -2.2753694 -5.16786 4.383051 16.934462 28.275396 -24.064999 -7.7620296 26.960669 -24.676249 4.840042 16.503647 0.405124 -24.504675 4.720557 -8.486412 6.0815225 20.680023 21.87893 25.546652 -12.3596735 -15.45179 1.1133296 -23.200933 -10.386082 9.397676 -10.977354 30.940367 12.69097 -16.225964 -1.3806276 7.5765953 12.964726 12.180075 -6.083808 1.0345389 -6.2101727 25.958822 10.021692 -3.719263 -5.453968 1.7658093 -2.6262693 -7.191749 -1.2800418 16.716883 2.3124158 -2.0262349 -4.353573 3.0777333 -0.7710353 15.652174 12.9002285 3.216641 -4.9913774 -4.888243 7.6370025 2.8070261 -2.3991113 -2.1086264 -1.872721 -8.598368 -10.707201 12.654202 16.476387 2.6953962 2.6042676 2.3807597 -3.4209762 11.555661 13.433054 3.8229086 4.6001215 1.1669492 2.2871947 1.5795298 12.305389 -6.969171 8.054269 13.528966 -1.8143213 -4.2470374 -8.003533 -8.80555 9.143315 -18.371386 -9.746725 -6.5018153 2.004936 0.7079674 -1.4909782 -0.26844233 12.308062 -7.864833 -6.0261803 -0.8665781 2.4654703 19.035912 -3.6101818 -4.017966 -4.886882 5.7932053 0.05249607 -0.87135166 -5.040753 12.267372 -2.2649112 2.0814242 -9.294347 -4.2818937 -0.6066626 14.880405 7.725555 4.764753 0.92180955 -2.1155314 7.7809534 5.106513 -21.00016 -6.442182 -3.6148782 -2.8732648 -9.987134 -5.045669 -3.1986303 7.2213674 -3.8065996 8.680324 1.4889859 9.8654 -6.8282156 -0.6597681 5.1963243 13.285356 -2.0994895 21.695337 7.056184 -4.244618 -13.488094 0.9707533 1.7528368 0.842129 -6.409677 -8.017788 0.55697566 13.431808 -9.47805 0.3355767 -6.8970356 9.978837 -4.676293 15.434194 -4.086172 16.018715 -5.8896604 3.0238247 -18.612738 -1.6809846 8.257254 7.2386265 8.092948	Heptanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of heptanoic acid. It derives from a coenzyme A and a heptanoic acid. It is a conjugate acid of a heptanoyl-CoA(4-).
24848403	-0.4766522 3.5032165 -1.4264501 -4.5269394 3.2321146 -2.4279432 -6.4201236 2.3799675 -4.9731555 1.9268558 7.1457343 -6.933234 1.5901365 4.5286613 1.9993345 -3.6028016 0.51299274 0.4605891 -8.411905 4.3946743 -6.639647 -2.8497696 -2.2268517 -6.5931053 0.104364865 2.6284723 -1.4232574 6.797372 -2.1023362 -5.5206842 0.71111906 -5.2406864 0.48195958 5.392079 3.5603101 4.71168 0.8033273 6.9311156 -0.81376773 0.43904468 -3.0780833 -4.6624165 -1.008928 -5.0193644 -2.3431618 -1.9149497 5.508888 -3.748796 -0.12707101 5.6026525 5.5586925 -1.0697532 6.506136 3.6356928 1.4455745 -2.2464497 -1.0605236 -2.3313491 -5.7098813 -0.41852522 -0.67163783 -1.986738 1.3195133 5.839215 1.5953476 2.5236166 0.2543374 0.23264933 -2.1897 2.9020274 -0.54007506 -0.041077316 -3.594739 0.46228075 -2.8327463 0.44752413 -0.7137479 4.2041187 7.064992 7.3944263 0.68480253 -0.3605055 0.08703907 3.00757 -1.295908 -2.665298 1.7658973 0.4166249 8.658609 -0.8458467 -2.224763 -1.5626812 0.69431853 -0.42630738 0.45627275 3.7524102 -1.7175456 1.9443779 -1.74241 2.657424 1.5766724 -2.4204078 -5.5651617 -0.55908483 -1.5415881 1.33909 1.7939008 -2.266959 -0.16190171 5.0144243 -4.17242 -4.0480328 -6.4192367 -2.286898 4.1347423 -1.6477968 3.5862563 3.3890328 0.05412507 6.4889417 6.11373 -2.5282493 -3.9027698 0.7451897 6.081829 -7.913484 8.145449 3.7381756 0.1830367 2.8692796 8.479065 -4.034056 -7.542408 5.3397546 5.0413327 2.175706 0.15599021 -1.8209982 5.4950523 2.2419124 -4.198251 -0.9078574 -0.61205274 0.66969395 4.7498984 -7.5022893 -1.6651514 4.3157287 -7.272777 1.6031954 4.5222926 -2.8685424 -10.825215 1.6498758 -1.7864529 -2.3710117 4.6577935 1.227416 2.8812742 -3.6568437 -2.234933 -0.790409 -7.021286 -4.2392855 7.1939297 -1.6824255 6.9151845 6.805125 -4.361382 -0.30196327 -0.02357183 2.2851355 3.943396 -0.45306957 1.4524575 -4.3074083 5.446417 1.5012771 -7.7892003 -5.1297183 4.921382 1.8001668 -1.8165307 -2.0817008 4.2811384 -0.8652435 -6.5782447 5.1327095 0.6261095 2.837273 5.9712963 2.867596 -4.432857 1.0082484 -2.3646958 -1.9209632 1.2323619 -0.50466496 1.160624 -0.0052037984 1.5946076 -7.783285 3.4812126 3.0608003 -0.8202952 -0.43737635 -0.610495 -0.31313318 3.0184503 2.0394764 -4.879307 5.661925 4.8212433 -1.1382821 3.051432 1.5803694 -3.2670674 1.3394867 -1.162943 -1.9766757 2.8449001 -6.4307666 -5.829953 -0.78951883 -9.159725 0.9102299 3.6441593 -5.213606 1.8634027 -0.9701247 1.8394365 6.01756 1.399682 -4.088051 1.721264 0.89065945 3.2212765 -0.1844346 0.023373142 3.1378636 1.9104592 -2.7728362 1.3551323 -0.5586853 -1.059794 -0.9868102 4.01973 0.3798622 -5.7830358 2.4728231 3.3977628 5.1563015 5.87475 0.5415021 -3.6673806 -3.3244374 5.028475 -2.83234 0.6961118 -5.3999376 2.3565497 -0.7219629 -5.0908403 0.3632964 -1.8560463 1.2188481 -0.6990465 0.17156617 5.5267096 3.927719 2.6910052 -5.7862554 2.6842527 6.034549 9.501319 -5.4764357 3.1724627 5.4005218 1.0876868 -2.5128195 -7.259995 -6.156623 -4.97781 6.0517125 6.6002345 0.49302828 3.2315679 -1.0219162 3.8052459 -1.2491391 3.4707909 3.191596 5.4683013 -7.19394 2.8419952 -5.634532 0.99508613 4.161649 0.97599417 2.3406742	Chloroquine(2+) is a quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug chloroquine. It is the major species at pH 7.3. It is a quinolinium ion and a tertiary ammonium ion. It is a conjugate acid of a chloroquine.
132282464	9.359759 21.812935 7.7862735 -11.3704195 7.84555 -29.571363 -5.1330724 18.84763 6.8494606 15.778628 17.748993 -17.114256 -5.069166 8.463533 5.7813516 -11.501853 5.9716387 0.5836382 -41.590675 13.872797 -25.873354 -25.11926 -21.513739 -24.054785 -20.847448 13.187185 4.269568 23.532694 -10.396822 -18.069977 0.12306851 -5.190547 2.9007866 20.125587 27.289309 10.625221 -0.87202215 29.810808 -3.0262194 7.978098 -19.203125 -4.8042474 -2.897965 -8.09667 -22.075346 0.058284372 6.730464 2.0610979 -4.0312915 16.156298 27.263159 -1.70315 19.41704 11.626602 24.89372 -8.954896 2.6795983 0.13081346 -9.378795 -12.671835 5.322957 -18.54398 8.73401 21.61207 -0.16523972 -2.1842277 7.6304035 2.2793903 6.8947315 -2.6509001 -0.13628002 7.688883 -24.289768 12.711702 -2.4020848 0.27115205 -23.244453 13.753984 6.313173 7.7109833 -16.388317 -14.435606 -1.6042798 10.915893 5.479776 -3.9940076 16.804035 10.202889 24.289145 -12.801135 -3.3171625 3.58343 9.598724 2.2340243 -8.523259 -1.6107174 17.611273 -2.3938556 9.254143 6.48037 15.349966 10.711991 -15.772834 -2.3542638 -4.0476365 2.1075313 0.89798534 -2.5942473 9.922434 28.706419 -23.385992 0.31617248 -13.341874 -2.6399236 21.339855 -3.6275492 -4.067624 2.578448 19.982077 19.113972 27.615713 0.19948144 -32.575756 -2.3638544 15.119066 -37.49775 35.672897 22.106167 -5.18451 25.293427 18.415718 -4.176342 -23.191427 24.63573 33.118633 2.3463714 13.267663 1.2574184 35.770245 18.531078 -6.9088087 -5.1717153 4.348392 19.887245 37.35511 -30.736212 -10.223428 37.686024 -30.107153 4.3225284 19.731499 3.5672188 -26.922953 2.8837454 -9.861479 9.087262 26.398968 28.580116 34.759476 -12.254477 -24.040457 3.7709389 -26.215916 -14.545723 13.83159 -11.237402 36.29963 20.038374 -23.817076 2.992487 12.199519 19.689606 11.0576 -7.9581175 -0.69948035 -8.012663 34.00488 15.637673 -7.1425724 -13.3259 -0.0468311 0.9089858 -12.765113 -2.2509828 15.581082 2.1063902 -3.5184407 -5.2361264 7.0552974 4.826096 17.855774 21.804777 0.7274448 -2.346092 -7.952182 7.256853 2.4567397 1.3499475 1.1810492 0.5784672 -13.500872 -11.307778 15.299562 23.500084 5.8325677 -1.5693326 1.9787432 -2.7088587 11.719137 15.427378 0.92617923 0.8118653 -0.39951742 -3.8928566 -2.4353006 12.980678 -8.279641 6.345599 17.59805 -3.8191836 -4.55091 -5.933887 -11.79573 11.414908 -27.52908 -12.511158 -9.503176 0.30356324 -1.1672404 2.8342865 -1.6067497 14.160746 -7.7880006 -8.334296 0.42172962 2.5783243 28.498781 -3.9784968 -7.209198 -5.6879873 6.064611 -3.1296327 -0.2808576 -8.434967 17.26642 1.7872462 5.8037057 -8.940081 -5.392368 1.3096539 18.191261 7.4580297 3.862735 2.7944186 -0.1183037 9.221593 8.639921 -28.224792 -10.648703 -5.6782036 -3.6698527 -12.246594 -2.521985 -6.209253 10.952769 -6.3244376 7.107 -0.2841795 16.462717 -8.127969 -4.127399 4.6929564 15.818331 -0.29646266 26.567812 14.591312 -3.4193456 -18.980785 5.44895 2.339128 0.012127511 -10.374409 -9.885616 -1.634141 19.632975 -10.255331 -2.2192633 -9.349288 15.029972 -0.83130217 20.867668 -0.4884109 23.17898 -6.112654 7.231469 -25.150776 0.21554095 7.2998853 10.183506 12.32329	Oscr#26-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#26-CoA; major species at pH 7.3. It is a conjugate base of an oscr#26-CoA.
92907	-0.9765957 1.8824749 -0.62210536 -3.3901334 0.6250579 -4.6858006 -0.18219891 2.651741 -1.317489 1.0910367 1.4288435 -3.8681064 -0.67344874 -1.9325478 -1.555212 -1.469384 -0.48580635 -0.5020743 -4.5660515 1.3909032 -2.8817766 -3.6787486 -2.3316557 -4.494641 -1.0133232 1.4161747 1.5011638 2.239705 -1.6812534 -3.7113295 0.52947694 -1.9245901 1.0228786 3.434218 2.0274942 2.9568348 -1.9556327 3.6159296 0.66008186 4.1684976 -0.72285175 -0.51874995 -0.9571905 -0.37087327 -5.037455 0.26871654 -1.146763 2.7679203 -1.044357 4.3249207 2.0683215 0.8767205 1.1588466 2.8807626 3.255452 -1.2432635 2.0566955 0.77528507 0.27179745 -2.2652123 -0.43941692 -2.2031324 4.0499935 3.4230843 -2.6190448 2.7269528 2.3410275 1.0878814 0.47724572 0.7909369 1.10382 2.0041277 -4.4161525 0.9069347 -2.3803012 -0.6367562 -2.9363678 1.0419068 1.0597003 2.5650818 -5.246241 -2.3080525 -1.3743948 3.8812363 2.7763634 -2.4397018 0.429011 2.2635865 4.462131 -0.10867997 -0.46751687 1.4748424 -0.18477711 2.5727181 -1.0948684 0.039235428 0.9417093 -1.0964011 -0.586235 1.7901747 2.1028204 1.7296041 -2.6483138 -2.0911832 -1.1314832 -0.7052038 -1.5131116 0.33184057 0.5158756 3.8690863 -3.3548934 -0.5376915 -3.5829709 0.18637262 1.1411852 -2.529051 0.8323571 2.9791713 1.9926748 4.1812143 2.192543 1.3071647 -3.103795 -0.66405153 1.276537 -4.225667 5.59114 5.7748866 -1.1523036 2.2232375 4.9089375 0.37836623 -3.5886219 4.555963 3.7725446 -0.8221393 -0.7140897 0.31906456 8.836936 0.7251289 -1.5606953 -0.7410947 0.846633 3.9268663 5.5793447 -6.8778744 -2.671306 4.8414364 -4.529878 0.6339631 1.2890701 0.0914181 -2.9275196 2.0417838 -0.7686254 0.89467067 5.465657 3.0022838 5.5640607 -0.97380924 -5.772042 0.31432462 -2.9116645 -3.501288 1.4599855 -2.5952754 5.5708284 3.2644658 -3.2283747 1.264779 0.8752673 3.5122614 1.3874226 0.48613822 -0.47114122 -2.0967214 7.752758 5.5745497 -6.1281166 -6.859002 2.2266297 -1.1914021 -3.2371128 1.3941828 3.6688006 2.7397065 -1.3007067 0.12942216 2.4842048 2.8588402 4.2744837 4.4070497 0.905954 -2.0931356 -1.3306226 1.1932695 1.0479217 2.6122954 1.8617443 -0.5294092 -3.8072388 -1.6047852 1.3405905 2.9766042 -0.34441555 -1.9641291 2.004746 1.3710546 1.2826915 1.8468289 -0.44806844 0.20893255 0.685883 -2.3530765 1.5082155 1.5228084 -3.9366114 -1.3394231 2.8374019 0.0647092 -0.40948063 2.7024102 -2.940383 2.7837965 -6.2285614 0.054945596 -2.6443775 1.8838947 -3.309648 3.1402843 -0.43962395 1.2287946 -4.468212 -1.3457973 1.0541352 1.9416931 3.257693 0.08915664 -1.8416492 0.26717085 0.949915 0.70558584 0.26757902 -0.20875457 1.7050123 -1.7662637 0.3539293 -0.82212603 -2.2305934 1.6094708 4.035124 1.0403112 -0.5266733 2.4089885 -1.057197 -0.82964826 3.458604 -3.7107208 0.23566023 -0.6351922 0.82787126 -3.5769792 -0.61779606 -0.96684116 1.6441202 0.10936187 2.2787044 0.7191291 3.757494 -2.3297732 -2.046781 0.30076507 2.2018497 2.6088421 3.1112318 1.5572428 -1.487253 -1.0196826 0.07601482 -0.20409864 -3.3193204 -0.43876916 0.70491683 -0.16679816 4.378763 -1.390993 0.7583304 0.68539643 2.4586613 0.29140443 6.0136757 -1.4873173 3.7063334 -1.7985429 -0.49012154 -5.08194 0.8015255 -0.2070249 2.8724632 2.2252207	N(2)-acetyl-L-lysine is an acetyl-L-lysine where the acetyl group is located at the N(2)-posiiton. It has a role as a human metabolite. It is a tautomer of a N(2)-acetyl-L-lysine zwitterion.
3705	-4.50469 5.7228484 -5.6884437 -0.706058 1.7862648 -12.323958 -7.0531774 3.1966162 -0.6357975 2.210402 8.125424 -9.893336 -0.48363695 11.777559 8.133128 -3.51958 2.3167796 2.2346413 -13.556143 6.0890927 -8.293402 -4.26754 1.6679533 -6.138132 1.1761094 -2.549983 -1.1286367 7.440297 -7.2847 -3.939227 -4.913253 -0.10812104 3.7309983 8.583481 -0.3845343 8.25384 -0.45331118 4.959305 0.030013733 -2.2145271 -0.058484096 0.650114 2.8481488 -3.2024565 -2.6482291 -1.7145499 11.056009 -5.4295144 -1.6650023 7.26546 5.3003364 2.343658 6.348425 6.4879026 -3.6616096 3.5832138 -8.580155 -3.490345 -5.816705 -2.6804068 -0.08527822 0.88383454 -2.7230628 -0.24378625 -6.8302107 1.1588727 0.27293473 5.0905585 -1.8218228 5.0253935 4.968338 -1.194628 0.07445088 -1.3453938 -3.0203834 -5.870931 -8.049531 11.791351 14.033025 13.53067 5.665297 -6.622954 1.2816195 3.5010772 -2.4781094 -0.6498172 -2.6256568 0.19447598 8.596514 -3.9837356 -1.5298089 -6.9978786 -4.1326256 1.2548248 1.2993127 4.08018 5.892309 -3.509415 -7.593577 2.8481717 -7.2403994 -5.1517067 -11.8384285 -0.5036489 7.9593654 -0.6115879 -1.4541501 -4.9083047 1.6931938 2.061621 -11.047697 -3.2285135 -1.6901249 -5.432233 8.556294 -2.3481643 5.0762067 0.64942086 -0.28187618 13.481748 6.085656 -1.7192467 -11.3135605 -7.7887635 11.394458 -4.360812 10.39934 2.0479608 -0.6402872 4.5303807 6.226297 -1.9623952 -7.836814 2.4057934 10.492576 3.7127192 2.6566074 -8.0741 3.428014 9.630596 -6.565363 -2.9089725 -0.46149415 3.378458 13.586004 -2.7890122 -6.512541 4.155457 -6.1174865 0.82074004 12.849658 -6.992329 -12.765044 -1.4563553 -3.1444972 -0.5159163 7.6328506 -0.86251724 -0.51505035 -7.0091834 1.2662768 1.225963 -8.523332 0.6532278 6.638247 -6.0787315 11.595677 2.665392 -4.5023546 -5.9906144 1.1171458 -1.487935 9.133564 -3.94169 2.84179 -0.11804222 7.4862113 3.1401763 -2.5231092 4.2383575 5.3079143 2.127553 -6.691402 -3.1131616 5.512977 -1.0049213 -7.4721875 6.826354 0.7226776 -1.2588713 11.278919 2.8109324 2.8531861 0.4065277 -6.924587 -3.5197382 7.7313967 -2.5178711 -2.8740516 -3.8240342 0.41587284 -16.71532 6.2875023 5.6761026 1.7913314 6.181041 -0.4580423 -3.054819 8.786318 6.434545 -3.5950255 12.351767 2.0059762 4.323345 8.7177515 1.4448051 -0.18801224 2.3529959 -5.203722 -4.333191 -0.6785324 -12.535486 -8.074812 -1.4789096 -6.9335566 -4.6940346 9.142497 -3.0749073 6.211772 -5.297464 2.8401303 13.007004 3.8029435 -1.9446833 -2.6143816 0.9300975 1.2455479 1.4614731 -0.6074172 -2.0565915 1.6368489 -9.332939 -6.7510424 1.4226499 -2.7047765 -4.0482426 9.312408 -2.0736659 -3.902158 0.8377851 3.2032382 8.168259 5.321243 0.20123903 -7.2802315 -1.4645665 4.3640213 -5.764259 1.6887543 -7.4299436 2.072215 -6.951429 -4.799252 6.737784 -9.002405 -2.408215 0.045525327 3.079176 0.019707493 6.8596973 3.69721 -1.9243168 -0.26489776 14.721901 14.100322 -4.2661595 5.5951676 3.735439 3.656801 -5.3208327 -11.485931 -9.551434 -4.773871 10.62103 10.947982 -9.323237 5.933246 -0.8266784 11.294349 -0.06918829 5.1447477 -2.2516475 11.346168 -4.4999413 1.3819275 -4.5360126 2.6708426 1.2215878 6.192522 4.564809	Indigo carmine (acid form) is a member of the class of indolones obtained by formal 2,2'-oxidative coupling of two molecules of 3-oxo-2,3-dihydroindole-5-sulfonic acids. It has a role as a food colouring and a histological dye. It is a member of indolones, an olefinic compound, an enone, an arenesulfonic acid and a ring assembly. It is a conjugate acid of an indigo carmine(2-).
443237	4.88996 4.774566 -3.7390847 -4.530987 -7.4456244 -5.8095317 -6.8286886 -1.0987245 0.39274 9.996693 5.495809 -9.04224 -0.31130815 14.187227 2.8788722 1.115903 9.112961 -4.24813 -9.147023 5.638426 -9.795022 -10.436851 -10.22879 -3.149537 -9.603404 2.561286 0.4128079 18.723696 -1.3431568 -6.9333057 1.433144 0.46883732 -3.4677982 6.639842 12.94634 1.2467635 -2.5664463 4.2600055 -7.505502 2.4336734 -4.8888273 0.7677885 12.68937 -3.1109338 -2.6313279 -6.1602917 3.8412075 -2.2443297 -1.9792556 7.001348 7.419093 -4.478101 6.078176 0.021488622 3.4724844 6.3876724 1.5942397 6.8964024 0.17822123 -0.150357 4.664136 -9.461731 -3.395502 12.4617195 -2.7660396 -0.5817663 4.1319838 5.071186 2.9851549 -3.909428 -3.6180875 5.030375 -8.550895 -2.9164958 4.0118427 -6.2362113 -3.9499006 11.605021 5.5799923 6.652465 -4.8080673 -0.98632824 -0.63202935 8.771242 4.675077 -7.4482956 4.6732826 -4.6985755 17.01316 -5.805441 1.6496024 -1.4152398 -2.7530725 2.0140686 -2.7027833 7.509156 -1.1002686 2.7059987 -4.674584 -0.89800406 2.002452 -11.141091 -8.782405 -0.2577024 3.715714 3.8635998 -9.046269 -7.4505644 -4.2320657 7.859498 -8.985098 1.0552075 -0.36773476 -0.39965528 5.523657 -5.472094 -0.727929 -1.0259275 6.5924773 9.438337 4.1287503 3.691705 -3.1300468 -1.8165789 7.0946093 -13.402775 11.048029 6.0123773 -5.308303 8.095392 6.7650466 0.4942599 -12.94281 1.7378137 9.664533 2.759844 2.9576802 4.99288 11.973466 7.520041 -9.169405 0.97525245 -1.2075435 6.6496563 0.8288455 -9.987421 -6.497074 4.4854617 -6.904768 0.44410932 -5.8991737 -4.688809 -10.627182 5.5399413 5.3151574 -4.8102326 5.2541666 6.734241 6.966962 -4.664815 -5.483521 3.4668665 -5.5676227 -6.941055 -10.932615 -1.1238985 6.6555467 2.9459128 -4.552524 -2.1965747 -1.055021 6.3392606 -0.37528804 3.5523539 -3.9265168 -5.219623 0.81562585 9.716055 -4.2769566 -0.6961378 -0.32960418 6.227902 -7.0724287 -1.3642058 7.018347 0.086209744 -5.459977 2.935147 2.3597264 5.4993057 7.595217 8.836711 5.9713554 -7.4646373 2.0050097 -0.4523967 8.818865 0.800979 3.1249437 3.6541002 2.7461753 -0.5959353 8.410265 9.789499 2.3762927 4.4079556 4.5748596 -2.4612327 2.811132 5.4229236 0.45131147 -1.7374148 -6.4312463 -6.2915187 1.6477414 2.7387955 1.1409937 -3.6707978 1.1113167 1.4091824 4.6328254 -4.7500787 -4.986773 1.9879899 -4.2180414 -6.8552923 -3.058426 2.685815 -0.8822721 5.848075 1.5404929 0.62040114 5.3446565 -5.8524075 5.5815845 2.9667666 5.1810336 -0.22514787 0.06327905 -10.360777 -7.219734 0.30061048 -3.421335 1.8961215 -4.8026757 0.1971262 -0.60479015 4.55788 -3.031296 -6.141365 4.2204957 2.9853823 -2.3564994 2.6278543 -0.0804549 6.7233024 7.1675134 -3.6525693 1.968598 2.755066 -7.465064 1.4990171 -6.1773014 0.64480734 -6.182854 -1.569726 3.3292637 -2.0960824 5.4442644 -1.0868502 -2.0793693 -3.1858385 -3.6332414 9.100546 7.3958716 -3.3152444 0.10098183 1.0629574 -1.818656 -7.8219457 -13.579758 -2.253383 -1.3470029 3.1367292 2.734763 -8.449526 -11.798931 -1.9117565 10.713294 4.175288 4.5391197 0.3975397 13.328091 -0.6331162 -5.8132486 -15.015361 1.0682371 -2.3866663 0.31669638 6.676879	4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol is a 3beta-sterol that is methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol carrying an additional 4alpha-methyl substituent. It has a role as a mouse metabolite. It is a 3beta-sterol and a Delta(14) steroid. It derives from a hydride of a 5alpha-ergostane.
44558872	1.9454808 8.261469 0.10213852 -5.1475744 2.8760207 -8.69138 -6.1643677 6.924844 -1.0336528 3.613836 8.251384 -8.234352 0.015261993 0.46057063 1.0197968 -1.8731434 -1.3664721 0.97380483 -8.667858 3.81885 -7.314743 -8.414973 -2.5006957 -9.86349 -3.235743 2.7015567 0.2707557 4.98252 -4.2226696 -5.7384377 -2.1519058 -4.37187 2.5561898 4.8024006 1.7772471 8.03699 -2.4252424 9.430111 0.5050855 5.8357453 -4.362207 -4.607315 -1.0078225 -1.5744687 -3.2114778 2.4481125 4.6736064 -0.95088863 -4.106306 3.643661 7.78093 -0.58024484 3.9273903 6.7147164 2.8031812 -4.4706187 2.4542837 -1.3728466 -4.065666 -1.9246752 1.2235465 -2.2777915 2.2526155 1.9548602 1.5519218 3.0059507 4.178055 3.983218 -0.38084382 1.305862 2.5688713 -2.551483 -2.0593324 2.6771104 -3.731449 -3.9476004 -2.1511266 4.652023 10.062006 2.461548 -3.738944 -7.876225 -2.6490915 3.6451085 3.6068058 -3.974896 -1.6764317 3.080232 7.4616838 0.3757683 -0.8951393 1.4295554 0.084750965 2.1265206 -1.7901229 0.6614059 4.963509 -4.6004148 -1.9699895 4.260882 0.15247656 2.106996 -4.4125047 -1.2604058 -4.008765 -0.6262961 1.3141508 -4.215063 5.5504246 3.469765 -8.505194 0.2637963 -3.542324 0.5434768 2.7437382 -3.1437075 -4.3051624 0.62380683 2.541798 8.55598 7.7978363 -0.58328855 -7.79817 -6.820902 6.6025953 -6.1249843 7.8728886 7.250621 -1.79785 3.2405057 3.2597 -6.193061 -6.182997 5.2119756 3.9210556 2.2699492 1.4148232 -6.4087405 10.617704 3.8578908 0.7945632 -1.94312 -1.4111239 5.6572375 10.178389 -8.017916 -3.582635 11.537374 -5.8853507 0.91045594 5.690451 -1.8070912 -5.5944843 -1.4318949 -0.6534444 2.2439766 8.325113 3.6740634 3.7367508 -0.97054535 -6.734229 -0.3569021 -7.516365 -2.377506 6.0927315 -4.292378 7.823208 6.630268 -7.5667934 -3.3473225 3.9004638 2.9273326 5.1706295 -5.7719893 4.667346 -1.4847605 12.983477 5.808604 -7.827047 -2.647834 3.6612265 -1.1565251 -6.2149386 -1.8857703 3.345352 4.1404514 -4.976061 3.1512752 1.937718 2.167805 6.3710446 6.196972 -2.2008643 -2.109388 -10.145697 -0.12926218 1.46582 1.4704418 0.37675497 -1.9692787 -7.4385448 -6.5286975 4.177725 5.044587 -1.0277687 -3.0322547 2.7230985 -1.7467344 3.2745337 5.369818 -4.922849 5.985104 0.87735015 0.2955207 3.7235901 -2.654161 -3.9402497 -0.90086913 1.3476064 -1.9684536 0.66630656 -0.083697945 -6.8773746 -0.12189691 -7.803411 -1.7129062 7.94704 -5.075292 0.55171275 -3.6112278 -1.2725288 8.497359 -1.3935477 -1.5384055 1.1303926 2.3554912 0.4552951 2.454458 2.6218598 1.9297681 2.942232 -5.023689 -2.915909 1.7472893 3.165429 -1.9835482 7.5846944 0.29341465 -4.914823 5.610361 3.692173 5.5640182 6.345687 -1.9761747 -6.9760475 -4.716055 6.7587843 -9.065044 1.1002243 -8.7158375 3.1327045 -5.709168 -0.40861878 1.7420677 -2.1175232 -1.6011456 2.2814653 1.6925701 5.7657447 1.8802919 0.60749966 1.9587417 6.927576 8.798428 10.068732 -0.8389978 4.2963343 -0.7879743 3.6044989 -1.2536888 -7.4631467 -4.789802 -3.630443 0.6873245 8.286159 -2.5486672 2.0631351 -0.046638772 2.947302 -0.36806738 9.948701 1.9343237 4.982404 -3.6474879 6.6656117 -4.3326993 2.3014507 -0.6027441 3.2757328 4.6308427	N-(2,4-dinitro-6-carboxy)phenyl-1.6-diaminohexane is an N-substituted diamine that consists of 1,6-hexanediamine bearing a 2,4-dinitro-6-carboxyphenyl substituent. It is a C-nitro compound, a member of benzoic acids and a N-substituted diamine. It derives from a hexane-1,6-diamine.
24778876	8.639282 16.68477 5.029691 -13.167814 3.5177457 -13.213249 -10.722365 6.7453127 -17.044186 13.017587 26.226734 -15.32621 7.9631095 3.0025797 1.7660004 -9.714991 4.267083 13.978047 -27.571098 3.7810907 -6.143209 -6.6802335 0.8447426 -20.952885 -12.962428 14.2939205 0.7942104 24.951471 -12.468901 -15.336434 0.49316692 -13.402537 -8.361481 9.968562 26.024817 15.926675 -4.5806723 28.793589 -1.3349228 13.179664 -1.6604469 -19.499065 -6.2780113 -7.418241 -22.875656 4.4695115 1.0241026 3.9336855 -4.4731283 8.947043 21.721672 8.910617 17.135445 10.386502 12.111715 -16.154564 -0.9211886 -0.78227127 -2.6731403 -10.426875 -0.5465828 -23.401762 1.6691179 27.839027 8.849282 3.9706182 3.6857874 -3.1798902 12.912644 -16.140665 4.328212 -2.3539064 -11.601818 9.59007 -2.184859 7.2448845 -10.434711 17.24749 7.563965 7.9391527 -10.818861 0.057710648 2.732723 19.57931 4.3209 -0.77588856 5.031529 4.8765345 27.45836 -16.7249 3.0726495 9.564416 18.310297 -6.203442 -5.9901686 -0.52379656 5.987028 0.34175315 10.208535 13.143745 12.5167885 7.0122166 -10.348285 -1.5741415 -23.50557 10.699602 1.9389124 -2.7615612 11.11894 22.613033 -13.093056 4.4863124 -25.132328 -7.7548985 4.151189 9.203697 -13.230537 12.988587 14.752869 18.702793 31.986729 1.9533527 -4.821025 1.2432243 17.530474 -46.168743 24.586805 32.24413 -3.7380414 24.427711 24.015554 -17.899046 -11.479854 9.226532 19.269127 -4.851202 11.160819 3.4192872 29.590656 7.4735484 -10.706126 1.5483897 3.7416036 9.654719 25.836502 -34.800636 -6.6285934 27.332188 -19.868439 -0.22225907 4.7613115 -1.3998536 -23.813938 4.255954 -9.725932 8.525605 5.4272943 24.316383 35.97736 -6.2338014 -23.436562 12.515154 -10.471612 -14.576529 22.524645 0.7631966 9.337468 24.749874 -10.8862 16.111158 9.536291 21.533318 -1.3098694 7.086477 -2.3927236 1.5323036 34.136124 8.645202 -19.320423 -19.446056 1.7822093 6.810444 -11.375135 -3.7638323 16.989038 7.025072 -9.224673 0.7851855 9.664078 16.598541 7.6894894 29.767881 -0.10872328 -3.9040136 3.0430067 6.764205 9.419591 12.866375 10.619034 6.1602945 -9.849018 0.16846202 6.6847053 3.3595283 10.328028 -10.849384 2.023385 -6.725762 5.436078 0.2691036 -11.319221 0.9698584 13.239388 -20.279612 1.6080368 -2.9373841 -3.1981122 -7.805092 20.632578 -8.115807 -9.07887 18.802969 -14.608511 7.896215 -38.85124 5.9534483 -17.12472 -2.9600458 -10.368972 12.811284 11.074748 7.6062317 -7.07601 -15.169101 7.386859 2.1202521 27.322485 -4.724236 -17.364323 -7.4192657 -3.4842012 -2.7821462 7.1328893 -8.187142 4.3333316 8.809151 -1.1239796 -0.45855215 -6.885214 23.607286 15.241282 4.5738335 -0.66684765 1.9133667 7.7154946 -8.579702 17.32985 -11.789868 -18.161804 -12.618888 10.554989 -11.862644 -5.0865803 -12.551696 14.395809 1.2777404 8.802967 -11.817701 18.621576 -7.3242235 -12.974185 -4.5977383 4.9102693 4.527258 2.1399038 30.078445 -4.721222 -5.76906 18.132587 -10.3414 -10.391954 4.7097297 -10.88982 1.747667 18.250072 14.597777 6.620913 -10.594167 13.514451 12.704005 16.20769 6.5718856 13.75036 -4.3067 13.556348 -9.974095 3.4401436 4.7958884 5.505266 9.051127	1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:6 in which the acyl groups at positions 1 and 2 are octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
10955962	-1.1561375 2.5115933 -2.447413 -1.1483556 -0.96309394 -5.483571 -5.0223103 0.04732561 0.9049817 3.1203675 4.9260244 -5.1460996 0.01775366 8.761937 3.258982 1.4933648 4.3310647 0.039561987 -9.373295 5.374648 -2.196424 -4.2815404 -3.7888312 -4.24686 -2.7906659 -0.1830805 -1.2353433 8.3963175 0.53529114 -0.89444435 4.585399 -2.2912552 3.873713 4.5487185 3.5191839 0.8781263 -0.10857638 2.276842 -2.4053068 -2.972247 -4.4717965 3.527608 0.9386192 -2.2162964 1.8894854 -6.3881955 5.9150352 -3.349389 -0.6426327 6.6479645 5.023054 -3.0997834 3.8001266 2.01717 1.0015614 1.838892 -3.940093 0.022234708 -2.8174648 -0.24916154 -1.0478442 -2.891211 -3.5469704 4.790724 0.2817596 -3.3638418 3.6477225 2.506885 1.8926294 -0.1649055 -0.6487247 0.3358976 0.12450735 1.6509368 1.1175919 -3.4701567 -7.4678507 8.809657 5.5057793 3.4582028 -0.91016287 -3.2795281 0.7180679 0.2296068 0.017001614 -3.2278602 0.3823069 -3.5150838 9.253002 -3.8329778 -0.88980514 -3.5718634 -0.33582807 0.01574184 -3.1722312 1.6070971 1.3936898 -0.17983903 -1.6975976 -1.7322098 1.3187404 -6.3079376 -7.1250596 -2.2312396 7.0324216 2.9824421 -1.2468375 -5.5293913 0.8544822 1.8706372 -3.391163 -1.160379 -0.92012095 -1.0515566 8.885879 -4.141538 -0.3496005 0.30629283 3.5911403 3.1617584 2.9699185 1.1713641 -3.9341931 -2.3838956 7.2497196 -8.831522 5.9248333 5.2113233 -4.452054 2.8228168 0.42199352 1.1838444 -6.607798 1.3711184 7.701453 4.436908 2.6466146 -0.97154164 3.3585763 5.993214 -1.238193 -0.6652775 -0.59436584 3.2106104 4.8849273 -4.159013 -0.9789538 2.3262599 -6.118758 0.20481218 3.6554725 -1.7082781 -7.990976 1.65395 -0.6355245 1.9256685 6.754447 0.22712119 1.6336377 -5.377823 -5.816902 -0.59323883 -2.4947057 -2.594118 3.4947088 -2.1794562 9.140458 4.7958865 -3.8112833 -4.585565 0.6500986 2.1219618 5.3157096 -1.78205 -0.46930742 -2.0747228 2.8500533 3.1760747 -3.4416106 3.283219 -0.08885158 0.79325336 -7.785363 -2.4768546 2.95498 -0.82715404 0.16785182 -0.88690054 1.1335572 0.4629488 2.7133603 -1.3170482 1.5763857 1.1549684 -3.3497155 0.9209956 3.2070692 -1.2762136 0.7529127 -0.04107295 1.2782453 -3.2621942 2.3338497 5.589818 2.8017256 0.56086075 -0.7106273 -1.4300926 2.1946697 2.5615358 -0.3647004 0.45702657 -0.32424617 -3.0818312 1.1915897 3.335229 1.6614826 1.3025521 -1.4170295 -2.631873 3.80915 -7.625902 -5.0797086 0.6093965 -3.5003395 -3.3891575 2.7323158 -1.0239885 -0.43043652 -3.0994854 2.5127096 4.296139 2.4657052 0.65087944 -1.5448134 1.081449 -2.1600618 2.2866979 -1.9362807 -2.0449336 -1.094427 -5.4070263 -3.9848351 0.73486054 1.9470336 -1.323754 2.5169585 0.25536087 -2.5002098 -1.176871 2.120877 4.5789495 1.5251281 2.1336284 -3.1145682 1.2534497 2.4873002 -6.4798226 -1.1098341 -1.4271702 -3.2500186 -3.2428536 -2.5688202 1.847233 -5.8691773 -2.008391 -1.9017041 0.6074316 1.2595785 4.281563 1.318375 -3.657333 0.19760093 4.705726 8.998131 -2.0232327 3.4118845 2.4130476 0.42684034 0.8581076 -7.9917197 -5.051862 -3.6789572 6.1887217 4.049908 -5.7178884 -1.4241933 -2.1747 6.2626667 0.69434476 -0.39846304 -0.9133749 8.046942 -1.8611966 2.1620948 -5.903056 1.253644 -3.9362428 0.050397415 4.89337	Salicifoliol is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan-1-one carrying a 4-hydroxy-3-methoxyphenyl substituent at position 4. It has a role as a plant metabolite. It is a lignan, a gamma-lactone, a furofuran and a member of guaiacols.
21226158	1.4452453 2.4605012 -1.4157205 -0.3154652 -2.3630023 -2.3487616 -0.5480719 -0.03435619 0.078591466 0.43749472 0.009258322 -0.9894623 -0.229624 0.86536837 -1.9584577 -0.42523766 0.92911655 1.0718651 -0.60849196 1.832347 -3.0997348 -1.383143 -2.0242355 -1.642539 -1.8426712 0.78773284 -0.013705775 1.9688376 -0.6166718 -0.7184074 -1.1195104 -0.6753448 1.3841363 2.5354955 2.8213227 0.5979016 -0.64064926 -0.3989949 -0.21941367 1.9034519 -0.8638323 0.5531985 0.707882 0.20110601 -0.7468476 -0.506974 0.80851936 0.049745306 -1.2748536 0.04702057 2.0634644 -0.7438256 0.7239251 1.5530101 0.7910011 1.0433912 0.77948654 -0.48676187 -1.4458562 0.48868585 0.30334032 0.20981854 -0.52897996 0.6382082 -1.367922 0.8425236 1.3815483 2.3637233 0.31586123 -0.7556509 0.40707642 2.7773824 -1.2337946 -2.8711832 0.53183883 -3.210148 -2.490297 1.76176 1.8676672 1.9503354 -0.7792957 -3.4674625 -0.26849908 2.339529 1.3428688 -1.3974521 0.49156097 0.8098557 2.8145442 -1.6342077 0.020508438 -0.5587349 -1.7338599 1.7126288 -2.747743 2.295328 -0.15559447 -0.7203705 -1.2918874 -0.7331996 0.58471036 -3.3281555 -2.8734994 -0.93406904 2.3132918 -0.60362744 -1.5503298 -2.3713279 -1.4464899 2.9142978 -1.643851 -1.1243658 0.037916917 0.38731745 2.868503 -1.2782601 0.96971256 -1.0437262 2.1401107 1.613692 1.3114454 -1.0620868 -2.7704995 -2.0092652 2.5365014 -2.9454055 4.552732 1.8505539 0.22531548 2.802093 2.3028226 -0.59092766 -3.1937528 1.5221165 4.297178 1.3933467 3.2211194 1.098927 3.1638153 2.3673384 -0.3102661 -1.3632262 0.2275607 3.516103 1.6993603 -0.7017863 -0.97327536 2.7712827 -0.41172063 -0.1364035 -0.44212848 0.2775566 -3.3269649 -1.1792679 0.62622297 -1.345319 3.5190778 0.1863383 1.1663532 -1.8784302 -2.7856164 1.32856 -3.6320498 -1.1450862 -1.0033956 -3.4458776 3.384869 1.1700974 -1.5849354 -0.9714408 -1.6206291 0.64995366 1.3370659 -0.31071645 -0.15838182 -1.4656495 -0.057573155 3.181397 0.6140164 1.043931 1.1867484 0.8510585 -2.4205697 -0.66293705 1.2860794 -2.2998986 -0.47299698 1.165154 1.1699921 0.7934649 3.7307856 3.022939 2.3833163 -0.8231114 -2.5636816 0.9716541 2.3049517 0.1790118 -0.8178699 -0.46409595 -0.41099757 -1.7875603 2.1720572 3.6386082 0.44196692 1.781544 1.645029 -0.13333753 0.37946576 2.2379227 0.9925774 0.3250901 0.4521703 0.014240254 3.1038818 0.6418229 -0.7517418 -2.336006 -1.1799458 1.0223851 2.2953846 -2.677002 -1.4842314 -0.06548348 -1.7777345 -2.4771645 0.7534281 -1.0775541 -1.832298 -0.7908722 -0.9847202 0.43738458 0.8437505 -0.33288333 1.0874109 0.5221035 1.5485439 -0.16930594 1.6344664 -0.45509773 0.22865322 -2.7178068 -2.4191837 0.27676708 -0.7726684 -1.986802 1.6217625 1.9497938 -0.08051338 -0.621487 3.2240407 1.2016864 -1.1762947 1.1921214 -1.018964 2.1465178 2.9108086 -2.5746083 0.72742814 -0.7845383 -1.4772043 -0.99480927 -2.05413 0.52240944 -3.113561 -1.0990288 -0.28183773 0.17579392 2.5535448 0.34366477 -0.46935 0.76400006 0.88362795 3.0521247 1.6279148 -1.2213469 1.1349444 -1.1942129 -2.4529169 -2.411225 -3.339227 -1.7618109 -1.2447213 0.016909868 1.392706 -3.0661197 -2.0209222 0.13236253 2.4501922 0.30571902 1.9689962 -1.3824334 3.112761 -0.8000969 -0.41845185 -3.0090117 0.4295828 -1.5796936 1.1740015 1.4642714	5-oxoprolinate is the conjugate base of 5-oxoproline. It has a role as a human metabolite. It is a conjugate base of a 5-oxoproline.
10129889	1.6692973 2.8213193 0.9148429 -0.9887676 -0.11077438 -2.655981 -1.8495464 1.252441 0.63228416 1.6265427 3.5137644 -1.4084609 -0.25526807 -0.19057235 0.27324003 -0.8289249 -1.678603 -0.28257445 -1.2578912 0.96385556 -2.230077 -2.0840862 -1.1322064 -0.8359723 -1.9954535 -0.4516999 -0.39128777 0.1432872 -0.9800534 -1.0488833 -1.4704587 -1.4064631 0.22157754 0.1644974 0.54666543 1.5534207 -0.830633 1.9533376 -0.040208697 1.4489673 -1.5562346 -2.0741005 -0.27011663 0.9473463 0.36523467 1.8823028 2.017182 -1.1160194 -2.3930993 -0.8401609 2.8633602 -1.0988911 1.2335274 1.7901605 1.1108482 -0.71925515 0.943007 0.12970744 -1.9912168 0.57600796 1.6800127 -0.2115724 -0.1068728 -1.2304778 0.9082246 0.96726215 1.9177077 1.3480726 -0.09914985 -0.39017367 0.5815681 -2.1014287 0.40236998 0.35414597 -0.807072 -2.186804 0.026351623 0.24054532 3.2373996 -0.8751737 -0.8213346 -2.8544908 -1.8242339 -0.13669015 0.79143804 -1.8681291 -0.68663156 1.5313674 0.40152913 1.7389147 -0.029560424 0.65281224 -0.40668744 0.32506722 -1.585629 0.7987339 2.247838 -1.7772546 -0.32363477 0.45824736 0.004212672 0.94585705 -0.69582504 -0.49539918 -1.6762917 -0.5071238 0.20407696 -1.1864347 2.1898425 -0.5965419 -3.051028 -0.09648363 0.6559925 0.7562876 0.9508718 0.18100652 -3.031443 -1.2840804 0.36619845 0.9145435 2.4886088 -0.52557856 -2.0626092 -2.984291 1.5303562 -0.36191368 1.4345841 1.1828043 -0.3027317 0.10943025 -1.7369367 -2.3204281 -1.0128535 1.1036277 -0.7426415 1.0202318 2.1796355 -2.945187 1.9561831 0.10483128 1.7146357 -0.35817382 -0.55579567 1.2096238 2.4012284 0.20480086 0.24259517 3.820461 0.79013586 -0.38599092 0.4812473 -0.6076926 -0.2776109 -2.1089344 1.1545029 0.69101185 1.2007866 0.059287734 -0.522609 1.6444649 -1.3765935 0.5401031 -1.9583739 0.6795739 0.65664595 -1.6143917 1.6558664 1.5824304 -2.544907 -1.5254823 2.0053482 1.2340084 0.8818715 -1.9450815 1.822705 0.046911754 3.7746015 2.166096 -0.155712 0.37158835 -0.39580724 0.2624194 -1.7439898 -1.0621856 -1.1202369 0.8015299 -1.5689342 1.4608927 0.9682509 -0.01812914 1.1117331 2.6614873 -0.73813206 -0.0970799 -4.0378385 -0.047990594 1.0418148 -0.48652533 -0.6776605 -0.11846464 -2.7014613 -1.3898772 1.9040534 2.0988874 0.14148329 -0.7023103 1.1140591 -0.31701607 1.0018059 2.0768335 -1.6716895 0.9447495 -0.6710786 1.4676095 0.31986102 -1.9059726 0.15332972 -0.54175395 -0.7883898 0.07711381 0.32972193 -0.4593103 -0.8783032 -0.40503287 -0.07372336 -1.7698292 4.0237823 -2.4174893 0.89983094 -1.9422597 -0.23002233 1.9654235 0.804969 1.5197585 1.1865855 0.13955027 -1.4975481 0.89382 1.0436969 0.62557465 1.7840974 -1.8610221 -1.6021779 0.5486768 1.1125294 -0.07537873 2.697785 0.8983634 -1.4426268 1.3121578 -0.36312178 2.060964 2.2891827 -1.1826798 -2.3970556 -1.6360638 1.2943887 -2.3737662 0.93137276 -2.242013 1.9446328 -0.4487861 1.1100562 0.46580777 -0.562845 -0.92813 -0.12559852 1.2971991 1.964983 1.4391555 1.3376596 0.7958494 2.547538 2.8407304 3.1542454 -0.75322235 3.0275342 -0.9924756 0.54755664 -0.23564196 -1.579643 -0.89167297 -1.7968837 0.18062586 2.283516 -1.2204839 0.123564065 -0.3058088 0.19436069 0.591632 3.8581889 0.98959976 0.5860162 -1.9515963 2.521923 -0.03762752 -0.5836432 -0.0018948223 1.6803924 -0.07911107	Lithium nitrate is the inorganic nitrate salt of lithium. It has a role as an oxidising agent. It is an inorganic nitrate salt and a lithium salt.
9547517	9.638821 11.714494 -2.609586 -4.609831 -6.921586 -8.137542 -7.8948555 0.41526508 -2.050273 10.058797 7.185002 -9.4803705 0.39648733 13.604103 0.6062828 -0.11102545 10.42669 -1.9392598 -10.162884 5.9094996 -8.511882 -6.170714 -9.71318 -6.920801 -9.784118 0.873544 3.5329425 18.936018 -1.3299949 -5.1407857 1.5515909 -0.2615276 -4.11428 7.4369135 15.935234 -0.8894974 -1.8866193 4.3409023 -5.1147733 0.5014465 -4.3551245 -1.1155334 10.298623 -2.2405252 -5.6874413 -4.7554965 1.9116582 -0.0668553 -1.6079178 5.280306 9.761677 -2.24658 4.4257326 2.5764184 2.8795753 2.6715662 0.4565488 4.0316143 -0.6274119 -1.7625993 3.7365687 -8.590956 -3.471423 13.8997 -1.2146511 1.4878516 3.468884 3.1524956 3.0990036 -5.7207828 -0.3115003 4.244224 -8.2111225 -1.6762464 2.2798688 -4.663911 -7.1479397 15.373901 6.5249977 6.292666 -5.4333467 -1.6398565 -1.3981377 11.18258 3.2959797 -7.2565145 3.8719969 -4.4781275 19.428246 -8.711421 3.0989017 -0.77805746 -2.3466249 1.6943556 -5.531761 4.342247 -0.21482705 0.72063935 -4.147363 0.7045374 4.767016 -7.200315 -11.175463 0.5827342 3.48869 5.5404806 -7.030738 -3.1516547 -3.4666533 8.932844 -7.643534 1.6541384 -0.5629293 -2.331555 5.915182 -7.2111382 -3.7050657 0.8553231 9.318369 11.301911 4.846582 3.2185786 -3.9024558 -1.318425 5.880185 -14.3195505 12.396097 7.975319 -3.2897387 8.892293 8.37734 -0.99023235 -13.683757 3.8783712 12.504709 0.25962168 5.1733146 4.8562794 12.31296 8.2475605 -6.92703 -0.16109297 1.4039106 7.3487434 5.7771153 -9.025241 -8.049057 9.072155 -6.494591 -0.45207253 -3.5333734 -2.7545176 -11.902248 6.215992 4.851924 -5.4504676 4.7389703 7.8738117 9.4494095 -4.859445 -8.849212 3.6588383 -6.153338 -7.7675037 -7.8430605 -2.277325 11.804579 5.0084224 -5.0120516 -0.5314229 -2.5099351 8.413562 0.67775613 2.9323175 -3.4538558 -3.2529528 2.995264 9.9432125 -5.149025 -0.119733155 0.62283707 4.956869 -7.40876 -0.60713094 4.918021 -0.09347745 -3.513236 0.5359063 3.3035083 5.5842037 8.003345 11.033791 5.3321266 -5.6650577 0.68311346 3.3308136 8.510146 1.1378314 4.5638695 7.043221 3.8664353 -0.6772271 5.6067796 8.472901 4.0001187 1.6547767 3.7738276 -4.042732 3.9837081 4.4196024 1.4940195 -2.352183 -3.2369199 -6.702388 1.2435155 3.1496408 0.9078384 -6.424646 2.581021 1.0383369 2.961696 -3.0030756 -4.1739645 2.6839824 -7.065754 -5.6451225 -5.855774 -0.69716394 -2.5010657 6.992474 2.7669194 -0.027533509 5.6883783 -1.9603996 3.831225 2.0511343 5.466988 -0.32978672 -1.9616417 -9.386663 -7.3688674 -3.8153336 -4.0289836 0.2641991 -3.7954066 2.602971 0.14075851 3.020292 -3.4023893 -3.0111344 5.605882 3.477827 -1.5813608 3.8492403 1.6408198 4.809697 6.2020736 -5.441273 -2.8895645 1.0220054 -4.5289683 0.053327516 -5.346153 -1.1229542 -6.799518 -0.44131154 3.295583 -1.85445 5.886316 0.45678332 -3.2267349 -4.245602 -2.8992276 8.975109 5.4903717 1.0407274 -0.5523525 0.5151609 -0.060035467 -7.3551283 -14.033129 -1.307758 -3.8673043 0.73930943 3.2580695 -6.128261 -9.365033 -4.279769 9.7897 5.9639015 3.3891664 0.8999412 13.6208935 0.138345 -1.3449025 -14.025495 2.690461 -3.3528523 0.6924192 6.863427	18-acetoxy-1alpha-hydroxyvitamin D3 is a hydroxycalciol that is calciol with an additional hydroxy group at position C-1 and an acetoxy group at C-18. It has a role as a metabolite. It is a hydroxycalciol, a diol and a member of D3 vitamins.
86583424	1.462998 2.4532137 1.1713104 -6.988141 2.3105402 -5.613195 -2.8834977 8.058088 -5.018435 3.4954624 6.727314 -10.975259 1.8239697 0.45006332 0.41189963 -5.0529914 0.18300235 5.166749 -11.144615 0.1243396 -6.623992 -6.864886 0.32395807 -14.0735 -0.08552377 7.529991 0.122600645 9.362308 -6.785838 -6.210809 -0.18589132 -5.746915 1.6418405 6.2013774 4.1615896 6.6979613 -4.068137 13.885626 -2.2435112 7.015106 -3.116676 -8.168062 0.43022525 -4.36837 -8.258017 -0.7554325 0.58379436 1.3031355 -0.06655237 8.399743 8.126828 3.465516 6.458354 7.0546565 3.0714748 -5.3531766 -0.9166265 -4.5079346 0.5135224 -1.9892887 -3.6252568 -10.894128 0.15021288 10.596609 5.5957546 -0.28569132 -0.5582713 -0.06912418 2.8181574 -0.05594705 1.0685704 -2.51997 -3.3381531 6.0569487 -2.9525208 -1.6205823 -2.8415504 8.555411 3.756957 3.3645575 -5.1269374 -4.2439218 1.4645108 5.760218 2.6695352 -0.31337592 3.2088838 2.4866168 13.231862 -6.7401867 1.7177886 4.821067 4.6952314 -1.1451287 0.9919839 -1.3397563 2.1086442 0.23909771 2.6955314 6.6367474 3.442834 1.1665442 -7.056791 -1.5496411 -6.32952 5.539083 2.2220001 -0.86108404 4.975786 7.441203 -6.0142117 5.135464 -7.9133415 -0.9383005 3.0235562 -1.9614971 0.2748298 1.8032085 6.1215844 11.514274 12.158177 3.2813554 -8.264938 -2.8622994 5.742098 -14.934528 7.2752132 11.002962 0.8626625 6.0825253 11.847863 -6.4079003 -5.927812 3.9030716 9.811956 -0.036442995 4.2021875 1.8937126 12.822948 2.699667 -6.9998684 1.0000011 -0.9862607 6.85776 13.00361 -15.393024 -4.833636 9.204688 -9.3713255 1.094999 6.193647 -0.9453405 -10.616108 2.827141 -6.9387317 4.322606 7.4874616 8.984259 12.4621935 -3.6446679 -9.369301 2.1362422 -5.846328 -8.580805 10.086543 -0.26064423 8.203801 9.835022 -4.894437 4.806586 3.6666164 8.592073 1.7056978 0.25300497 -1.5886308 -1.3845097 13.763026 4.3386674 -12.156913 -9.934166 3.7772305 0.64042133 -7.805951 0.057299495 8.205668 4.145054 -4.7939568 2.2519794 4.060775 8.892713 4.463131 10.582214 -2.6387937 0.06716721 -3.7449057 0.55837375 1.6083156 5.9278693 3.2558012 0.0895623 -7.2122746 -4.4164734 3.87612 4.2239923 0.16738862 -7.7929735 0.35809335 -0.66019577 1.4713962 1.72002 -4.276744 1.1822101 6.0004954 -8.590929 1.8181055 -1.1347239 -7.5107126 -0.36187404 6.245001 -4.9696946 -2.9183078 3.0355167 -7.431449 2.8467047 -18.277325 2.2483695 -1.0688049 -1.3117547 -6.161803 3.4168324 1.8084172 5.3500924 -3.4716897 -5.301799 -1.3905599 0.38151532 9.371399 1.5712082 -2.9544497 0.13050796 0.052270934 -5.2092037 -0.06076034 -1.513733 3.4784875 2.033796 4.3865037 -1.9806542 -5.0989265 6.5487514 6.46478 1.5417726 -0.62419575 1.6263965 -1.3018329 -2.7116838 6.8517194 -7.846615 -6.519883 -7.810293 1.8001994 -7.767196 -2.1657312 -1.0230227 1.6902542 -0.2594236 -0.47378132 -6.7502317 6.45677 -0.42220592 -3.8229787 -4.824339 2.08867 7.075541 3.6086698 7.931208 -2.448593 -1.7335265 6.100865 -4.637223 -8.531479 -2.9854486 -4.5056086 -0.122966066 9.528652 2.134823 2.9436295 -0.8710803 9.139062 5.718459 8.020531 2.9288342 6.7926455 -0.45590305 4.144118 -7.9691772 7.205747 -1.5379648 3.9411757 6.2280064	4-hydroxy-6-(2-oxononadecyl)pyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxononadecyl groups respectively. It is a ketone, a member of 2-pyranones and a heteroaryl hydroxy compound.
24796646	0.62864256 2.2892532 0.33226132 -2.3223865 0.873837 -4.4963446 -2.2333033 1.9131523 -2.1334426 3.4898374 5.278874 -4.3399067 0.3646677 1.2596661 2.0809488 -3.3497741 0.44938043 2.0564303 -7.8637037 1.6666863 -3.4243498 -2.241697 0.11812906 -6.0418835 -1.9806087 1.4905107 -0.28799123 6.286799 -4.6646204 -2.636679 -0.5546729 -2.05248 -1.3933779 4.5054317 5.3412604 4.214545 -2.4907951 7.401387 -1.6610881 1.0481514 -0.20199262 -3.6848314 0.5129831 0.09383353 -5.3489943 0.8195789 1.1206741 0.1578452 -1.021599 5.090903 3.405947 2.7869534 5.1984 3.561085 0.60482043 -1.8484137 -2.217485 0.71337664 -0.13597278 -3.4530551 0.65351343 -4.82928 -0.32121155 5.8805375 0.44547606 0.9166768 0.69447076 -1.4839815 2.8379543 -1.8503911 1.9463717 -2.1116753 -1.8378046 1.6922393 -1.3873526 -0.23461828 -3.2557096 6.374276 3.0172644 2.4579582 -1.5615513 -0.8371105 0.27113026 4.7150664 0.20306043 -0.8383558 -1.2986375 1.3187658 7.37276 -3.4721997 1.1886045 2.0170527 1.9625665 -0.5245355 -0.20430723 -0.7157005 3.144235 -1.4395399 2.2963953 3.691615 0.19156145 2.3103518 -4.2199197 0.8157542 -3.270162 3.1568863 -0.41936433 -1.0485405 2.551153 4.2994776 -6.4382925 2.0310066 -3.7640383 -2.3928638 0.74936557 0.78199434 -1.5918794 3.7989411 2.160381 7.328368 7.6792626 1.4816985 -2.142284 -2.1892912 4.265572 -9.093055 6.241954 4.6178665 -1.6106998 5.1210566 5.8508263 -4.6358943 -2.2259188 3.7597735 3.8349745 -1.2343872 4.144521 -0.053816564 6.4834995 2.3143191 -4.4985385 0.77951705 0.04758246 1.0827621 7.3763657 -7.0116816 -3.8006458 6.354836 -4.396729 -0.21649766 1.6727055 -1.9421858 -1.8324114 0.1820537 -1.6368699 2.3416686 2.5067694 3.9351337 8.161706 -0.6325006 -5.688277 1.7184575 -4.0071006 -1.3960154 4.4657454 -0.010424094 3.4956067 4.5852184 -3.9823475 2.6512485 4.5457067 5.7691936 0.8625587 0.64174044 -1.5780493 1.0290446 8.377199 4.1656384 -4.556472 -5.082445 -0.91102934 4.107924 -2.9227834 0.42733264 4.158691 3.4729717 -0.7221759 -0.22482143 2.8561387 3.5991178 1.7010068 7.645611 0.8843622 1.175996 0.71630305 0.07665782 3.4502854 2.9583504 2.0448375 0.9660027 -3.2638645 -2.17217 3.7473903 2.8501494 1.990876 -1.4190748 -0.6580436 -0.65802926 0.61372876 1.8262147 -4.1557846 -0.28592542 1.4346405 -4.9081616 1.552899 -0.5395266 -0.88934493 -2.8103168 2.3382857 -2.404292 -3.4605103 3.7382743 -4.435983 3.0838652 -7.844717 -0.38908458 -3.479317 1.230925 -0.93877137 3.4509537 1.1439912 3.1782105 -0.65707004 -1.3849955 0.33544788 0.010425154 6.6660976 -0.59001803 -5.7581816 -2.1932771 -0.84809864 -1.3290998 1.6789439 -0.84587324 0.21143824 2.6666703 2.6295147 -2.3654132 -2.949524 4.0424776 2.6446176 0.841776 0.62364864 1.4156377 0.21985419 -2.0753639 3.7492974 -4.035419 -3.4960954 -2.547832 1.8338842 -2.9751766 -0.53484064 -1.9093393 2.6748114 -1.440367 1.6727657 -1.2518382 3.1272905 0.058382034 -2.051162 -3.2070494 0.03892842 2.9459631 2.4903395 5.8911667 -1.0977507 -1.9889725 5.5644016 -2.9224524 -4.2529945 0.3316118 -2.2876909 1.5061321 6.920484 0.46220478 2.314258 -2.1783237 5.8849034 4.5325866 5.108724 -0.73579955 4.803962 -1.5448709 2.1510136 -2.7847283 0.99093235 0.3848806 2.9373398 2.4137144	(3E)-dec-3-en-1-yl hydrogen sulfate is a sulfuric ester obtained by the formal condensation of (3E)-dec-3-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3E)-dec-3-en-1-yl sulfate.
86289116	9.696281 18.688763 5.9233665 -12.718153 -2.5054185 -12.893986 -12.945462 5.8331513 -17.10015 14.933815 27.284094 -12.04151 8.998477 0.9750816 2.1895547 -8.530393 9.348783 14.409285 -23.951328 3.7188761 -4.2925863 -3.2891247 1.0068138 -19.282087 -12.0181465 10.464434 2.4589107 23.571714 -12.126578 -13.361422 -0.3382516 -12.104616 -8.7116165 8.997777 27.623547 14.996254 -1.0422108 21.734835 -1.0376291 11.277985 1.3619202 -18.94597 -5.2096486 -7.3808227 -19.123587 6.498787 0.6587659 4.504906 -7.003102 8.08071 20.922089 10.925579 16.493464 12.534233 8.591927 -13.980991 -2.263994 -0.17050642 -2.2902339 -9.375035 0.8414649 -21.050184 -1.2208253 26.719278 8.002418 3.8953009 4.8118505 -2.5097516 13.507802 -17.518454 6.9952726 -2.5560443 -11.723087 5.6467724 -3.716349 7.228033 -9.285248 18.103668 9.4430685 6.040097 -9.357035 0.0044137575 4.0693097 19.975403 3.9057827 -1.0137231 1.8496321 3.4671946 24.597792 -18.103952 4.640418 7.0626035 17.41309 -6.471248 -6.123253 -1.6041342 4.2892647 0.35639447 8.37214 9.1773815 11.082709 5.104178 -11.906054 -3.0694382 -20.080688 9.973018 0.5356659 -1.0569974 10.5522375 17.853645 -11.078347 2.0359466 -23.006582 -8.326316 0.35288227 6.9889426 -16.242546 12.692276 15.535613 17.647516 31.215223 0.75442624 1.6813186 0.96650153 19.25594 -40.727024 21.264881 30.228317 -6.817303 24.000141 22.159767 -15.461479 -10.56385 8.1950655 19.57328 -7.665555 9.2723 1.3899889 25.60431 9.776563 -7.0577855 -0.20935646 3.793667 9.333904 20.867146 -33.69491 -6.5476894 23.958588 -17.947813 -0.99952763 0.775085 -1.5214667 -21.78554 2.7817185 -5.4354043 5.664449 3.5806284 21.001423 32.31361 -7.2041736 -24.316751 11.876385 -6.1634436 -12.379898 19.820833 0.4457677 7.751825 21.256762 -12.010155 13.644622 5.4525204 17.28211 -1.4917372 6.281584 -2.0639918 2.8978708 27.557076 7.343638 -13.790024 -14.003321 0.41269255 6.3332305 -9.784257 -0.0660796 14.572432 5.4083686 -6.0425916 -2.0260878 10.370278 14.5775 2.918642 26.829382 2.1718295 -3.1353009 3.5137777 8.765686 13.435381 9.890985 9.286143 5.843951 -6.5345154 2.1528134 7.1140265 3.0413344 8.685387 -9.195899 1.9585046 -6.9649525 6.5164304 -0.78413737 -10.477208 3.2598567 13.867948 -19.950546 4.785442 -6.8202806 1.3715799 -12.357097 18.389914 -7.536138 -9.652865 19.419477 -14.249512 9.483466 -35.936455 8.875439 -15.984483 -3.1920846 -11.093511 10.500017 10.695357 6.3111396 -3.7763147 -12.955367 6.533729 0.92116356 25.633121 -7.153743 -16.234093 -11.084985 -3.4285245 -2.0529213 5.1041775 -6.789101 2.78231 9.489383 -3.2653823 1.145167 -6.8558826 25.702177 17.693275 1.6066476 -1.9713048 1.5678363 9.235531 -10.049033 19.127653 -10.023384 -17.02431 -10.78491 10.484334 -9.973092 -5.487637 -9.76573 9.425366 2.3070068 9.982361 -8.856691 17.951773 -7.1004753 -10.457505 -3.6192195 2.4721534 3.501056 -0.112540394 29.65524 -2.4976087 -2.9478264 17.480637 -8.242068 -11.497836 9.0079775 -10.711307 2.5395663 17.131172 15.5992775 4.75839 -13.4412565 13.617082 14.757149 13.1924305 4.9116573 12.451663 -3.5147815 11.602383 -4.5687647 4.683401 3.0928106 2.648621 6.3533154	1,2-diarachidonoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-diarachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-diarachidonoyl-sn-glycero-3-phosphate.
88172049	5.54011 6.5808563 1.4112014 -6.421784 -1.0186644 -4.8366294 -5.5148773 3.720484 -9.081941 6.738702 10.443523 -6.3789907 5.3583975 1.0972536 1.3001426 -5.6179237 5.12497 5.864344 -11.887577 2.1094987 -1.4722805 -3.4724236 -0.09019327 -9.613738 -4.6983304 4.0375867 3.8429322 10.378495 -5.3657885 -6.737794 -0.5679521 -3.5691738 -2.7177052 4.9855394 11.8262 7.3132763 -0.7512477 8.001191 1.0194137 5.074967 1.2216243 -6.9336476 -0.68554527 -1.0111048 -7.301267 4.3699303 -1.1153339 1.5966 -2.123673 1.7215111 6.627911 5.7007976 5.0040874 5.8393116 0.34890133 -5.4070315 -2.2213602 -0.017032333 2.4668949 -4.545503 0.63052547 -7.716166 -1.2890763 10.630415 3.5091257 1.3698813 1.621627 -0.82783127 5.3009877 -7.9171553 5.2434373 -2.4481373 -5.2509065 1.8214451 -1.6327435 1.5197189 -3.5253885 7.3706384 3.2965941 3.4863296 -4.0933814 0.76387095 1.310342 10.640048 1.3903673 -0.83318233 -2.7791138 -0.54566944 10.030094 -6.086927 3.3735135 4.6060805 7.6177516 -1.6664166 -1.4711101 -0.27539617 -0.7599579 -0.08984583 1.5469074 4.1653085 3.9242156 1.3972659 -5.499316 -1.2073737 -6.8324957 6.83385 -0.83768684 1.238296 4.318596 5.7854943 -3.8930516 2.1998277 -9.963082 -5.018615 -1.5792125 0.37936482 -5.744915 7.3480096 5.5333953 9.589566 12.15259 0.0763208 3.2688596 1.0438694 6.9139485 -16.34952 7.7037125 10.34659 -2.7418563 7.9780984 9.228712 -6.1249743 -4.330068 3.22377 7.363172 -4.8570776 2.8662357 0.8408748 12.164196 3.7841733 -3.5417073 0.9568796 2.7462869 4.1269917 8.506081 -14.809174 -5.329407 8.69006 -7.3018837 -1.539555 -1.3707273 -1.9331944 -8.435717 3.3352504 -0.5209052 -0.28485215 0.41823655 8.452096 13.788484 -1.5427411 -11.016071 6.1863356 -1.1787158 -4.9488287 8.913547 0.48533574 3.2901485 11.19803 -3.4020364 5.2096972 0.88139755 8.587512 -0.98967934 3.864515 -2.3951101 3.0305002 12.138776 2.9094472 -7.3079004 -5.69734 2.5716586 1.5421393 -6.0280466 -0.57940865 6.341307 3.8854015 -4.9056664 -1.1539502 2.4286609 6.194187 2.6003845 11.375033 0.8559623 -2.7493162 3.3175526 5.107913 6.4470644 3.8186593 6.6579866 2.7401328 -0.46759716 2.0153666 1.4140073 0.22155815 1.2080177 -5.6499896 1.6279789 -4.256577 3.1847548 -1.9710671 -3.2111082 3.2478957 7.100241 -8.564041 5.1324706 -4.824712 -0.682194 -6.152472 6.894636 -3.6172419 -3.371229 9.803963 -6.184263 3.8882933 -14.636228 4.5627623 -6.7480083 -0.68143195 -3.805796 5.351006 3.453853 2.184393 -0.73705935 -4.0568767 1.6481359 -0.79532534 6.9156384 -3.3712273 -5.9222894 -6.58089 -3.8380709 -1.9407797 1.3765013 -2.7890275 -0.5085089 5.406722 -1.1250187 0.15388687 -4.299527 9.570138 7.2397585 0.6820394 -0.5528841 1.3069983 2.671555 -5.1994224 8.911408 -2.7918766 -8.425143 -6.143005 3.8090923 -6.362567 -3.4527998 -3.7115443 1.9414353 2.6580796 7.0873585 -4.360256 7.7621255 -1.8937563 -5.161368 -3.085224 1.3627176 2.6891704 -1.9994253 11.190292 -1.8167044 1.9759789 6.3030877 -4.8388443 -8.055252 5.4904027 -3.9916377 0.70726913 6.8139296 6.0353146 1.9518386 -2.4239676 7.120766 7.636828 6.464686 2.1076357 3.6140208 0.048124585 2.650155 -1.8755383 2.4773648 2.0563135 3.48239 3.37586	(5Z,8Z,10E,12E)-icosatetraenoic acid is an icosatetraenoic acid in which the four double bonds are located at positions 5, 8, 10 and 12 (the 5Z,8Z,10E,12E-isomer).
132282467	10.2168455 22.46303 8.278462 -12.058273 7.234063 -30.407114 -6.2545357 18.49875 6.067916 16.505236 20.105177 -16.981318 -3.4282598 8.964149 6.610878 -11.55826 6.956437 1.0561687 -42.58984 14.663726 -25.318123 -24.917131 -21.23867 -24.90255 -21.974432 12.896094 5.1111655 25.388035 -10.900661 -18.567337 0.12486924 -4.8659616 2.3626397 20.294851 29.588139 11.364109 -0.057039827 29.223433 -2.6275265 7.593812 -17.968359 -5.196588 -3.5871823 -8.276567 -21.455954 0.8553242 6.6531677 1.6017556 -4.3971996 15.51072 27.86395 -1.4798111 19.306034 11.394358 24.4051 -9.32754 1.7247523 0.99641776 -9.01397 -13.155388 5.284473 -17.752775 8.307344 22.105835 -0.2821758 -1.5433434 7.888261 2.5613947 7.5924067 -4.381617 0.77145654 7.3651743 -25.035912 12.515431 -2.8345394 0.97719884 -24.516748 14.707809 7.3308206 8.392476 -16.838835 -13.716995 -1.2844884 11.980061 5.485124 -4.305769 15.295595 9.34757 24.835526 -13.6179905 -3.1334126 3.1369956 10.329546 1.9726149 -9.177158 -2.293821 17.234936 -2.661022 8.75348 6.5635805 15.723318 10.483337 -15.993256 -2.3585367 -3.5743656 2.6192863 0.9504199 -3.0199268 10.080071 28.49422 -23.680813 -0.10250664 -14.53844 -3.8853307 21.576548 -3.7533529 -5.8840475 3.881103 20.69479 19.917362 28.65218 -0.45336655 -30.381607 -2.2084846 16.249474 -39.349155 36.47 23.166195 -6.682466 26.084782 18.211472 -4.9567256 -23.870998 24.91314 33.5351 1.7680333 13.459263 0.55128384 35.92572 19.682507 -6.2309575 -4.997623 4.6999383 19.710922 37.07115 -31.824291 -10.527382 38.133236 -30.30525 3.2050107 18.648249 3.2731218 -27.051636 3.0368152 -9.254162 8.644302 24.88086 28.343405 35.20619 -13.017857 -24.307629 4.660845 -25.305256 -14.518622 14.74218 -11.155228 35.945824 20.939228 -23.892328 2.7529092 11.697011 20.43594 10.769067 -7.339291 -0.90163875 -7.693156 34.002537 15.221271 -6.6512775 -12.558712 -0.28602022 0.8421717 -13.178242 -2.6083834 15.415652 1.977764 -3.9474049 -5.674976 6.6091733 4.495346 17.596752 21.84568 1.4993585 -2.4812908 -6.71696 8.421825 4.009702 0.12952399 1.751941 1.1584316 -12.504882 -10.561301 15.226724 22.95308 5.624438 -1.7378756 2.232364 -3.7463746 12.321499 14.497275 0.33147344 1.3935186 0.38496935 -4.210459 -1.8510777 12.292572 -7.110474 5.5815787 17.15162 -3.9096942 -4.5458436 -4.681396 -12.347335 11.614082 -27.52773 -11.508161 -10.086226 -0.23871239 -0.5235557 3.0865405 -1.2015445 14.7231655 -6.9650483 -8.38588 0.27603954 1.7591902 28.0887 -5.1401854 -8.173164 -6.9177623 5.487124 -3.1909623 -0.30294552 -8.777535 16.74566 2.9480486 4.9200153 -8.63359 -5.6554 2.7291372 18.363111 7.6199145 4.1312113 3.1493149 -0.026824765 8.590169 9.6061 -28.362759 -10.498493 -5.7972107 -3.5985074 -12.124693 -3.4833674 -6.210184 10.366681 -5.6925817 8.790913 0.5144644 16.59597 -8.146229 -3.9959145 4.093862 15.357071 -0.2453259 25.63485 15.28341 -2.8299286 -17.818703 5.9283457 2.2558203 -0.5916828 -8.960797 -10.43182 -0.97379965 19.181908 -9.333686 -2.0974865 -9.778768 14.986394 0.20670657 20.065372 -0.4667912 22.548122 -6.3063645 7.2008476 -24.00376 -0.09433175 7.679137 9.565922 11.814624	Oscr#27-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#27-CoA; major species at pH 7.3. It is a conjugate base of an oscr#27-CoA.
92832	-0.86895776 2.0031679 -0.991612 -3.7229543 0.28737488 -4.0552483 0.233521 2.80399 -1.6538458 1.6731408 2.3151584 -4.5762134 0.43579105 -2.4689617 -0.9960706 -2.501578 -0.9860981 -0.7142822 -5.4368773 2.1988788 -3.5251322 -4.4356937 -2.228076 -5.458464 -1.248389 2.4160073 2.1212008 2.0254605 -2.1944716 -4.2538223 0.07106645 -1.7864021 1.1555041 3.7818103 2.2572572 3.592539 -1.3758869 4.6054206 0.6205334 4.630912 -1.640539 -0.47333157 -0.9182971 -0.9105848 -4.7551627 0.663373 -0.9365701 1.6836131 -1.742844 3.7729104 2.9202068 1.0408471 1.0222031 2.6064253 3.299459 -1.2588093 1.4797658 0.59945244 0.45721832 -2.0384192 -0.3336772 -2.9648693 3.521579 4.1148186 -2.1416025 2.255125 2.1811078 0.8326323 -0.12755404 0.92158204 1.1559771 1.651796 -4.152069 1.0087391 -1.9428445 -0.5965885 -2.327331 0.86587334 0.76491535 2.327955 -4.932304 -2.605342 -1.158018 3.1319265 2.7403793 -2.3811123 0.11010173 1.887671 3.891389 -0.61948746 -0.67340565 1.5258471 0.61285925 2.9546795 -0.34586108 0.27642304 1.3653476 -1.2771385 -0.681078 1.3138621 2.6963308 1.6867503 -2.2763588 -1.5170865 -1.8473641 -0.20111857 -1.3529286 0.41437262 0.03271085 3.2256968 -2.6708539 -0.33684772 -3.8943608 -0.13517441 1.3018535 -1.7855633 1.1647972 2.773604 1.5403796 4.564472 1.9890665 0.9500576 -3.243675 -0.7476579 0.87359774 -3.8930886 4.6980724 4.629104 -1.1103661 1.8293593 4.9372654 0.26890993 -3.4950075 3.3860738 3.8030553 -0.89728755 -0.63576955 0.6309711 8.635011 0.46785623 -1.2773448 -0.36687046 0.545736 3.7493012 5.6797423 -7.1309156 -2.3914223 4.372201 -3.5462186 0.8672792 1.2706137 -0.57771105 -3.1402214 2.4353192 -0.50235665 0.8839975 5.083641 3.5024993 4.8461103 -1.2539413 -4.9806857 0.091078386 -2.08673 -3.366022 2.1510992 -2.717484 5.084647 3.55777 -3.3814452 1.0994877 0.15657116 3.2270932 1.1780648 0.57842904 -0.46981832 -1.4364276 7.8352613 4.695542 -5.4684405 -6.45025 2.4409971 -1.3247209 -3.72505 1.2123917 3.5824552 2.9778175 -1.7248163 -0.3914453 2.46692 2.3575597 3.2566075 4.4471273 0.8551434 -1.9003782 -1.1969804 1.146106 1.4395405 2.1159592 1.6879761 -0.9179475 -4.032947 -1.2602506 1.1883571 2.5883114 -0.5265223 -2.0091836 2.2417164 0.6752287 1.795576 1.8392096 0.008308962 0.5392608 0.69069666 -1.9680582 1.7067381 1.2204314 -3.5305476 -0.40322548 3.4177957 0.052563623 -0.90227526 3.6750405 -3.367745 2.7808998 -6.310718 0.8669207 -2.7975368 2.1701 -3.1904297 3.2851996 -0.7949345 2.387678 -4.0975456 -2.7761638 1.2396754 1.2461268 2.7385647 -0.3182396 -1.2573409 -0.6620296 1.2281684 0.79231787 0.6690702 -0.6685092 0.7821676 -1.4632725 0.23672912 -1.6471182 -2.380248 1.5323423 4.18402 1.0150288 -0.4022223 1.8638841 -1.8837078 -0.16407634 3.5692022 -3.511439 0.030799963 -0.5230238 0.05923952 -4.067667 -0.71858215 -1.0900831 1.4741113 0.45584053 2.8379846 1.0752859 4.027752 -2.5093787 -2.2277486 -0.25937963 2.471732 2.8333006 2.902257 0.62303585 -1.642989 -0.9058552 0.8226218 -0.99328995 -3.9093902 -0.13885087 0.44200158 0.17151757 4.3820024 -1.1923876 0.7774858 0.966102 3.0637035 0.043439582 6.289793 -1.5294813 3.0116596 -1.0554717 -0.5535793 -5.3151155 1.4562988 0.5923586 3.3567612 2.3369274	N(6)-acetyl-L-lysine is an N(6)-acyl-L-lysine where the N(6)-acyl group is specified as acetyl. It has a role as a human metabolite. It is a N(6)-acyl-L-lysine and an acetyl-L-lysine. It is a tautomer of a N(6)-acetyl-L-lysine zwitterion.
1796509	3.71778 2.408212 0.13931084 -2.0672448 -2.7833433 -1.4521883 -1.9669755 -0.24067166 -1.2050269 1.7956935 2.0336556 -0.58801943 -0.5143838 -0.15971658 -1.1158018 0.5308188 2.6274889 0.61916614 1.6313639 2.6976829 -2.611342 -0.3884672 -3.8624992 -2.5699894 -1.816078 1.034156 0.81226385 3.0655675 -0.37001488 -0.0980604 0.121827565 0.55513823 0.6131026 1.9578847 3.134802 -1.3778493 0.19674262 0.83504206 -0.12823045 1.4415567 -3.3452368 0.6752254 3.3064706 1.3745707 1.6679058 0.2937663 1.0249693 -2.091004 -2.3270633 -0.055132933 2.6523554 -1.4633591 0.27673683 0.39852536 1.0951401 2.380009 0.8823011 1.6029638 -2.2482603 1.0570011 1.5035121 -0.4666203 -2.0038478 2.3337736 -0.35461998 0.2570919 -0.44096118 0.59410655 1.0067825 -0.5356295 -0.102778934 2.8133924 -1.7428422 -2.2737162 -0.56532997 -2.9402442 -1.6544545 1.8973421 1.7831069 0.9161481 -1.9344454 -2.4788272 -0.78339964 2.0255797 1.9148982 -2.9144304 0.07201323 -0.06042476 3.4656615 -1.1737623 0.24335961 -0.2841038 -2.0717096 2.4469962 -2.639751 1.7633734 -1.2402586 -1.5856158 -1.4859422 -0.71654797 2.9978251 -4.699842 -3.464651 -0.89973724 1.7595246 0.4293073 -3.072699 -2.7940047 -2.4081848 3.240696 -0.4984071 0.5013531 1.5601108 1.1111423 3.2663722 -3.780918 0.65193355 -0.26793697 2.1300423 1.6080782 0.6497054 -0.6379365 -1.2827182 -1.4618666 2.3500786 -3.1340823 4.158206 0.73110956 -0.4438853 1.2649367 1.2680596 0.5647591 -4.6870522 2.8249714 3.9513407 1.7737006 3.2617154 0.73848414 3.0245507 1.543752 -0.6146494 -0.80848575 1.0010402 2.6507328 0.37283245 -1.8169564 -1.0032406 3.5919852 -0.041600853 1.6639849 -1.6953474 1.195174 -0.4825698 -1.4851199 0.7604892 -1.267761 2.6326122 0.3216496 0.99922717 -0.8958684 -3.750011 -0.13228303 -2.9119794 -0.7520988 -2.5452354 -3.664719 3.8500483 1.3129427 -1.4121139 -0.39616823 -2.0760746 -1.1179746 1.694126 -0.10879673 -0.4010472 -0.78281623 -1.4714744 3.1669066 -0.16663234 1.0521777 1.0882492 1.2793753 -2.2048233 0.23541892 0.9059136 -2.067429 -0.12353161 0.25259137 -0.23708892 1.233075 3.13599 2.2611563 1.9796087 -0.374418 -2.5123467 1.1198666 1.9445649 -0.5761496 0.48832986 0.9783293 0.74920326 -0.41753218 1.5899885 3.3696156 0.3093672 1.0409849 1.1936612 1.6734651 -1.3492932 3.943431 0.047176138 -0.41733286 -0.3235513 -0.07492566 3.0280154 0.6857834 -1.1409506 -3.855898 -1.3985423 1.4009184 3.6473668 -1.5581614 -1.5696385 -0.6106635 -0.92307675 -2.2083223 0.6968914 -0.9851546 -1.5342846 0.7650994 -2.1243258 -0.01826489 1.2041413 -0.72494453 1.5040582 2.1146712 0.106109425 0.714067 0.4533031 0.043490566 0.5440094 -2.5952435 -2.9723287 0.48391134 -2.2314055 -1.6886797 1.4038103 3.140366 -1.599183 -0.89799595 2.409389 1.6899471 0.80062395 0.9792942 -0.7330264 2.3129914 3.046772 -3.940665 1.5230293 -1.3307904 -2.7946224 0.101307616 -1.1929808 -0.6045526 -3.8792062 -1.1622133 -0.68759453 -0.06653612 3.362246 0.96216506 -0.59009564 0.67631704 1.3278193 3.1252942 2.951645 -2.6302905 -0.21643853 -2.012507 -3.843314 -1.6234909 -3.3619034 -1.9242904 -2.2060254 -0.9584086 0.12468979 -3.6683302 -1.7753892 -0.96374786 2.1131194 0.1196626 2.6868744 -1.385752 2.8776016 0.37922993 -0.56842583 -3.6833978 0.11516002 -1.5015734 1.5217311 1.9412887	(R)-nipecotic acid zwitterion is the zwitterion resulting from the transfer of a proton from the carboxylic acid group to the amino group of (R)-nipecotic acid. It is a tautomer of a (R)-nipecotic acid.
5280335	1.9184161 5.7253904 1.5735346 -6.69017 0.32437122 -5.60005 -4.198933 3.88273 -6.1105533 3.4637785 6.401895 -7.982656 0.6253859 -0.7254752 -1.0562167 -2.8257911 -1.0109276 3.8804774 -11.161744 0.96177256 -4.9387045 -3.72155 -0.56299967 -10.161159 -3.1139581 6.517965 0.8571353 7.43744 -4.6811156 -4.9064345 2.0383363 -4.5623016 -1.4343544 4.7983627 8.07949 5.1181216 -4.5070486 10.231225 -2.6232252 5.162735 -1.6169125 -7.9358253 -1.0428554 -1.6322662 -8.29076 0.71355677 -2.3974028 3.3642397 -1.4680617 6.163435 5.8173857 3.5572915 4.60733 3.823022 3.0468338 -5.477044 1.6316735 0.18508962 0.23756106 -4.68087 -1.9346263 -9.765668 2.486908 11.138052 4.034567 0.68210614 1.0359993 -0.29460496 1.3086225 -2.8531425 0.63412523 -0.3257157 -4.2235556 3.661219 -2.328542 1.5352559 -1.419647 5.9617233 1.1987079 2.1293964 -6.492824 -0.778114 1.3390546 6.877536 2.0900455 -1.2519436 2.964813 1.961693 11.076864 -4.8784924 2.0602396 3.179 3.9972801 -1.8806087 0.7687599 0.8276419 0.033600554 1.0129077 2.675904 5.8581223 5.736676 3.5948598 -4.3148866 -1.5209849 -5.4570284 3.4301898 0.6147764 3.898895 2.8929167 5.8506675 -4.491275 2.5907602 -7.5905986 -2.5785193 2.027372 -1.2366894 -3.3791554 4.2259436 5.8236575 8.7213545 9.76107 3.3996267 -5.7240286 0.9811811 3.6376405 -12.309446 6.438432 10.21299 -0.96224153 4.33369 9.687452 -4.859009 -3.1141737 2.9305322 6.8902264 -3.431107 2.8644993 1.808079 11.789851 -0.6373687 -5.1755624 1.2058519 1.9322672 4.681357 10.03561 -13.0584755 -4.5658274 9.376318 -7.278518 0.8747799 2.5129325 -0.7860889 -7.232764 3.3417494 -3.9857757 3.1530228 4.3413925 9.294241 11.7843895 -1.255431 -7.307442 2.6228018 -3.7479632 -6.4547567 6.869499 1.1854504 6.0246344 6.7329884 -2.4148526 5.8249516 1.7714908 8.81719 -1.09623 -0.17855574 -2.9966571 0.065888286 12.663347 4.8649087 -9.9338045 -11.399428 -0.13685314 0.9262881 -5.7119718 0.52707314 6.954926 3.9745493 -1.108617 -0.9165956 5.7719736 7.2882586 2.6526546 10.83643 -2.0958583 -1.5791044 0.4672013 2.8846998 1.733221 4.8523126 4.598825 0.68274677 -3.1396005 -0.32745063 3.173943 1.8644485 3.5972686 -5.7128973 -0.2434552 -1.5756598 1.5091605 -0.4476576 -2.0094502 -0.12979275 4.096426 -6.8194594 -0.41501862 -0.0981902 -4.0576463 -1.1331154 7.293725 -3.8373468 -3.0774221 4.524463 -3.1390514 4.593015 -15.356961 2.1164744 -6.1481185 -0.20933703 -5.5173664 7.153258 0.44139886 2.2279785 -3.4789827 -3.4899507 1.822134 -1.3315849 8.6534605 -0.18618901 -5.0092216 -1.4732602 -1.7036415 -3.3184662 3.5486822 -2.7763124 4.2589455 4.157678 -0.60194284 -2.7866378 -3.7678385 7.2575483 5.533843 0.22454935 -0.74582833 3.3670793 2.399038 -3.7180903 5.579205 -5.7342844 -6.0369067 -2.3282366 1.5382911 -4.8002634 -0.9220595 -3.394039 5.3520722 0.6840496 3.6043434 -4.1353765 6.9338193 -2.9670105 -3.9493105 -3.3177376 -1.117883 0.68261194 2.012109 10.593232 -2.2028303 -2.4435132 6.623479 -3.456161 -4.4745164 -0.06617391 -2.35115 -0.17466956 8.810654 3.0701168 0.09632068 -0.23966637 6.28558 5.4319973 6.3092074 1.565497 5.8014426 -2.2954006 2.2834523 -6.3989105 2.9952567 0.5170547 2.8784087 3.3751113	Sphingosine is a sphing-4-enine in which the double bond is trans. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a sphingosine(1+). It is an enantiomer of a L-erythro-sphingosine.
875	-0.58716637 3.7280993 -0.39691293 -1.6926683 -2.7283852 -5.456956 -0.43119055 1.0768161 -0.82730824 0.14621964 2.48179 -4.0111165 -0.013203926 0.19108357 -0.57959414 0.22284842 -0.41950774 -0.4187884 -5.984664 2.991461 -3.0949206 -4.22828 -0.82693595 -3.3808198 -2.2346582 0.66305393 1.2528303 1.5718406 -1.5534993 -2.880543 -0.53767765 -1.8325884 0.56998533 3.077398 1.5994034 3.7809064 -0.9195853 2.296738 -0.44333306 4.277515 -2.6901429 1.1318167 -0.97881806 -0.6955653 -2.5092854 1.2797976 0.29052517 1.0963817 -2.2347689 2.673134 2.9282374 1.5553913 -0.3591727 1.7699685 2.8576305 0.9262823 0.29638818 1.9507191 0.41999847 -0.9279948 -0.39362866 -3.0393302 1.9325238 3.412153 -2.4801178 1.4624263 2.9047985 1.0601153 -0.300802 1.0085294 2.0572078 3.210904 -2.1517327 -0.14652653 -1.7717378 -1.5125843 -2.6190088 0.2191527 0.24081153 2.7691476 -2.7756753 -2.7500856 -0.2323917 1.9456816 1.1508051 -3.6145492 -0.81037927 2.7288456 2.952454 0.58229625 -0.20503503 -1.800763 -0.30477184 2.8024628 0.14112085 2.5098624 0.6019267 -0.7980701 -2.8398197 -0.13530448 2.141392 -0.469801 -2.8284142 -3.159586 0.17108786 -1.8064984 -3.6608195 2.2352731 -0.8959687 0.68454003 -0.6039526 -2.7429817 -1.4680514 -0.046531502 0.5318428 -0.8333206 -0.40430844 2.5740736 1.3930591 2.040536 0.24438667 0.8885485 -2.9689984 -1.6232284 0.36346817 -1.0513052 3.4472773 4.621494 -2.035089 -0.23505282 2.197224 1.8390241 -3.4153485 1.531096 3.9432275 -0.2651663 -0.9456491 -0.30366188 6.3190207 -0.39550427 -1.3174652 0.1197606 -0.3298472 2.7156792 5.2045918 -5.4106917 -1.7712059 1.5142877 0.1325869 0.7293135 0.30854368 -0.5135289 -3.7990618 0.7127112 1.7376482 1.6360166 4.433963 1.8124218 2.3174963 -0.46425092 -3.405593 0.7291106 -0.0625208 -1.916763 -0.034633696 -2.0511167 5.939608 0.9415576 -1.5550365 0.21729064 -0.71251786 2.5592544 2.0730646 -0.21594931 -1.4241147 0.3736633 6.2722235 4.321923 -2.726103 -3.9642668 0.8928458 -2.1697633 -5.0776157 1.5579846 1.8676177 1.149894 -1.6385723 -0.4737735 2.2173846 1.2030662 3.005968 3.2900846 2.4519567 -1.9552121 0.068441495 1.2271504 2.3887017 0.9633342 -0.25532717 -1.7069935 -2.1033125 1.3074245 1.1440041 1.647478 0.62491214 -0.82485425 1.3670288 0.52635944 2.8116262 1.6826873 2.6079445 -0.2778954 -0.23873454 0.7709072 2.3592682 0.95411646 -3.4587693 -0.899049 3.4450185 -0.83255816 -1.2116586 1.6092839 -1.457124 2.651039 -4.500791 -0.2183775 -2.1231973 2.9306521 -2.3228784 2.2576406 1.1610701 2.648415 -2.1829712 -0.040518403 1.0549841 -1.376795 0.5945644 -0.48534548 -2.251607 -1.6136584 -0.62567294 0.2323527 0.0908338 0.46591052 2.3431544 -2.0065084 -1.4602559 -0.7745167 -1.9706413 0.34506404 3.5624223 1.5847763 -1.8080419 2.557693 -1.0856297 -0.421025 2.0468528 -1.4987563 0.5960067 1.7271233 0.59681875 -3.1218793 -0.41132712 -0.9560253 -0.98216486 0.6770957 3.0695772 -0.5064614 2.499123 -3.3248796 0.8684561 0.046811633 -0.44761702 2.2714217 4.025343 2.5041833 -1.0781791 -2.2361836 -1.2526163 -0.75525403 -1.9180154 0.17456517 1.1488535 0.95785904 3.6185186 -1.1099545 -0.30750835 0.63205105 2.2461934 0.9763522 4.0586367 -2.4479418 3.3433352 -3.67896 -1.6962168 -3.5237832 -1.3633769 -0.3815681 3.9349275 1.4872339	2,3-dihydroxybutanedioic acid is a tetraric acid that is butanedioic acid substituted by hydroxy groups at positions 2 and 3. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate acid of a 3-carboxy-2,3-dihydroxypropanoate.
73659	7.258686 4.5287 -0.1497843 -3.0405476 -7.1639953 -4.8309245 -3.8071027 -2.2357843 6.013067 10.4777 11.01899 -9.597462 -5.081964 15.704925 5.6108055 1.6676253 18.515131 -4.8754106 -11.789454 7.2264915 -3.8697367 -18.80187 -11.314813 1.9839519 -10.648025 4.9786325 -0.19504349 17.427685 -0.07264633 -10.393297 3.7459054 1.8022375 -2.6231446 8.630932 14.900961 -0.2844301 -2.567839 7.398367 -7.388856 0.17135972 -10.288007 7.693255 21.435818 -4.4483247 -3.6222527 -0.4889028 0.56163734 0.12152414 -4.377778 5.9354134 8.589592 -9.766074 6.210407 0.65040946 3.024299 13.964239 -0.56318676 13.740438 -1.4992418 -1.1706336 11.923171 -10.009098 -4.4944944 19.422445 -7.734946 -6.1903005 3.6668644 4.9340796 1.508327 -6.3424263 -7.82293 0.20493598 -12.221395 -2.7982297 7.2075887 -5.6854224 0.2881797 14.207825 5.0175133 6.960054 -4.7402406 -3.4604325 -1.8075191 10.272032 4.665148 -6.457963 3.0702212 -7.0543213 12.523097 -2.4043899 6.3102355 -1.7737592 -5.7880197 4.002946 -0.043491587 7.925565 1.0401753 5.308898 -10.092213 -5.765534 2.5289333 -13.799849 -7.1268435 2.5333743 6.907858 8.977969 -9.682149 -12.581924 -4.237197 12.022095 -11.448084 8.533167 4.116439 -1.73802 10.902403 -7.655412 0.343914 -2.3513975 8.275133 11.855143 4.2892146 6.4265165 -5.440343 -3.4166243 13.425896 -15.395151 10.967781 4.119052 -5.547815 10.409165 -0.16916434 2.714302 -14.791757 3.375398 13.556807 7.270818 3.9497347 2.6087294 15.607201 11.137491 -8.889631 0.9896384 2.744453 5.838208 4.4612107 -11.607065 -11.218035 6.886543 -4.850112 -0.2013085 -7.52631 -2.2331896 -9.557161 3.6458766 8.436196 -0.5986639 7.653241 7.3280945 11.684296 -6.2493906 -6.223509 2.6087391 -7.3841414 -2.820176 -16.228428 1.4173238 14.496664 3.9278748 -10.326527 -6.070694 5.01651 9.535753 0.9282351 0.9369453 -3.4991155 -3.4367223 -0.025234222 9.730867 -3.330453 2.9009516 -7.8780694 4.9303207 -11.464568 -0.010925442 7.6729903 0.61076987 -9.473602 2.2430058 2.6094072 0.6119889 11.565947 6.687359 6.358405 -8.856573 7.073908 1.5469787 10.489676 -2.3669245 3.1401525 3.4922829 3.5775955 4.8950067 7.158297 12.427341 4.3512964 5.2729087 9.590647 -1.5664587 5.070846 8.17136 1.973978 -0.8413984 -11.191646 -9.135276 5.0533667 1.9800476 0.098704845 -3.2204282 2.8095202 4.137417 7.231323 -6.321118 -8.135478 0.10499955 -0.6284148 -13.622139 -4.4063983 5.6617627 3.3227704 9.932252 -0.85253215 2.7373228 4.560689 -6.2461987 2.3733778 4.0594316 5.399055 -0.6506426 -5.7925453 -16.23668 -6.4416947 2.0465536 -7.498561 3.8280594 -7.7071915 -3.5890007 -1.587254 8.8387375 -5.8086605 -7.931471 1.9449799 2.469692 -4.8749146 1.3328968 1.9446058 12.576036 6.3068504 -6.375598 3.421635 -0.45109633 -12.673774 1.8133471 -8.036631 0.07369645 -4.483789 -7.466873 5.662225 -0.67135733 7.591057 -5.682049 2.0620375 -0.28563306 -5.0316896 15.227583 9.058962 -0.0016265512 -3.7945604 3.6516805 -3.076644 -6.9102545 -13.698263 -3.9076486 0.23008463 0.28405285 -0.6199753 -7.7508116 -14.870098 0.74289316 12.760518 5.7071023 8.957108 -4.362643 19.4895 6.367965 -7.2946916 -18.377457 1.2287494 -5.3834395 4.7632947 8.926177	Maslinic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 2 and 3 and a carboxy group at position 28 (the 2alpha,3beta stereoisomer). It is isolated from Olea europaea and Salvia canariensis and exhibits anti-inflammatory, antioxidant and antineoplastic activity. It has a role as an antioxidant, an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
25164047	0.6762731 12.472679 -6.232831 -5.7051673 -0.92012495 -6.069061 -10.918909 7.013316 -4.1783023 5.470037 9.043732 -12.799845 3.017522 17.27667 1.8566287 -7.7762604 8.304861 2.9368088 -14.9630375 10.060837 -10.091384 -5.5403934 -5.3834553 -12.077337 -3.6870017 3.0930507 0.19465783 15.254647 -6.170086 -10.384921 -2.8121002 -3.0593727 4.095361 10.941968 3.333962 8.857713 3.8052695 8.184835 -2.1023812 3.821477 -3.198923 0.79860437 5.7858205 -8.34042 -8.879925 -4.308189 9.101065 -6.5585747 -1.7616458 0.8666676 12.887069 0.6211873 6.0225997 7.2924685 -1.6043729 -0.9176475 -0.13159508 -10.415961 -4.6665645 -3.188013 0.99448496 -4.672556 -4.0569124 5.0604405 0.38532558 2.438795 0.03130412 3.8317065 -0.31064916 4.0062466 1.4363712 2.4211867 -4.8510485 0.76620084 -1.3774865 -6.3021793 -6.0947604 12.119879 13.314145 11.066905 0.61629415 -9.106925 1.8559074 6.84964 1.7365639 -4.133333 3.2376716 -0.5021388 19.924088 -11.122369 -4.7660584 -3.9978242 4.649503 0.42647767 -2.7665093 5.3612084 3.928573 -1.7384902 -4.898621 4.750771 -0.6529478 -8.274119 -9.959511 -2.0869565 0.3651896 4.824698 1.9416219 -7.81242 -0.30244842 11.761174 -8.219644 -0.7138375 -9.571739 -5.333191 6.99691 -2.1251776 1.3852506 0.15575983 3.0637248 10.53094 7.211257 -2.217501 -9.406247 -1.7474197 9.344933 -16.39946 14.023516 10.687019 1.2491328 11.679775 14.76886 -2.6812844 -13.193928 1.7904034 15.588553 4.279409 3.445213 1.6572224 11.354119 10.236863 -4.8972645 2.3187575 -0.45088446 8.944635 13.912664 -14.304578 -7.2080445 9.017526 -8.513388 1.7495388 10.026357 -9.659653 -18.259132 3.376626 -7.311812 -1.4236592 9.446398 8.029313 7.316351 -10.343671 -6.8182454 2.1044855 -11.231572 -6.4007874 7.76204 -8.222119 15.625762 7.7556653 -8.514717 0.04120943 0.49323407 0.88413256 9.577126 1.1215155 3.9812484 -6.909344 10.776484 5.2644653 -9.66227 0.16092019 11.547597 2.7063456 -10.624361 -4.800962 8.286282 0.47357264 -14.005894 9.500504 0.98391414 5.7795506 14.435088 6.3684464 1.9599804 -5.747853 -5.9520926 -2.9454765 6.22123 0.6096864 1.4704597 1.3581419 -1.003761 -12.29479 2.9864078 6.0490327 0.63869494 3.0590353 1.661588 -5.322317 9.457685 5.9338856 -1.9209069 10.724453 8.074617 0.5775247 9.423207 0.98641384 -7.6928463 3.0282314 -0.91554636 -2.447021 5.8565974 -10.672633 -11.010523 -2.0990486 -16.548521 -1.9236401 9.017037 -3.089822 0.14941229 -5.292562 5.16784 13.635851 1.6856887 -11.131913 1.0105073 2.2863803 2.2391224 1.58221 1.8989456 -2.6976876 -0.3986231 -9.763267 -8.41898 1.5048075 -2.5960164 -6.5743604 11.177461 1.8930727 -8.785117 1.8607365 7.996018 8.537184 8.042885 -0.61802983 -6.510691 -0.44687694 10.553849 -6.0072026 -1.0683262 -12.629043 -1.4354588 -8.123581 -10.4290285 4.726997 -7.698664 -2.4956226 -0.79462135 -1.0116056 3.3564038 1.6235377 0.1417843 0.04061772 4.6117077 13.265512 13.8031225 -4.7285333 1.6810715 4.099615 -0.16978966 -7.4619055 -15.335488 -6.9507294 -9.754362 7.6937866 9.795162 -3.623265 0.49478787 0.5903336 8.083957 2.0804498 6.0208864 3.099719 14.787012 -3.3869255 5.3167686 -11.934505 6.5457196 3.1074848 2.754919 9.751583	BODIPY TMR-X is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
515717	-1.6050552 3.9980717 -1.3662894 -6.3249307 0.5149008 -8.712316 -1.6448032 4.303882 -4.3078213 1.1465986 4.0177636 -7.876711 1.2603891 1.2911707 0.2823304 -3.3353024 0.40301716 0.05043137 -8.53755 4.525288 -6.103798 -5.456786 -1.9614056 -7.5605836 -0.4063525 1.5466257 2.0391173 4.0602093 -4.1933994 -5.75984 -1.1681331 -2.9311645 2.9632025 4.8386793 0.81406087 4.7622213 0.24409574 3.9008904 0.885792 6.35149 -3.2678654 1.0599937 0.40911356 -2.511978 -7.2505803 -0.6547513 2.465297 0.9836213 -2.8657491 5.6791654 5.2590504 2.7242916 0.59302825 4.639282 2.1063175 -0.0643163 0.001788944 -1.4933909 -1.0938393 -1.4649467 -2.0115688 -3.5964265 3.9616895 3.8815272 -4.4184966 3.6100805 2.6139128 1.0977634 -0.26480505 2.4125707 2.039503 4.5857444 -4.0370264 1.1887034 -3.4857843 -1.8078779 -4.065978 2.2426429 2.4886174 5.909506 -4.018577 -4.981099 -0.76033103 2.6146433 2.7621248 -2.9666605 0.38855937 2.9958498 5.487181 -0.86703765 -0.6639531 -2.1255076 -0.8748676 3.1933098 0.06684101 0.9468413 0.78558224 -1.1411933 -6.365621 0.76299 1.5257914 0.023458213 -5.5107064 -4.833449 1.3369455 -0.93964154 -2.0215163 -1.2439512 0.23510367 2.8328605 -4.2574964 -4.1755557 -5.426096 -0.29613283 2.4142609 -2.91971 4.3703856 3.1060147 1.9589738 5.8141837 1.4318341 -0.04477254 -5.929541 -1.5888094 4.9859405 -5.429036 6.080332 9.150518 -1.1103283 0.4711826 7.761365 1.5917459 -6.0813217 3.1426651 6.6539645 0.5148589 -2.7236288 -2.020125 9.789498 0.3464076 -1.3664529 -0.8266546 1.5543199 5.956951 10.497201 -9.814929 -2.3199778 3.5694492 -6.1244674 1.9231019 5.7451954 -3.1630082 -8.406267 2.2253714 -1.7412664 1.6632643 6.993209 3.4939032 4.4540176 -4.2428684 -6.8772187 0.1574624 -2.408501 -5.251803 3.559516 -5.8323755 12.06071 3.580214 -3.5444603 -1.2937843 -1.0833896 3.0946865 4.436655 0.16370569 0.45333272 -3.0054908 10.909763 4.5046234 -8.611595 -7.048079 7.2771916 -2.9775007 -7.4011307 1.5290014 6.4212985 3.2623062 -4.7644067 0.6471256 1.8049294 3.8195622 8.26319 3.7994537 1.9070005 -4.3742585 -4.516335 1.0360713 3.4661 2.4345515 0.94066966 -2.8722105 -4.5741887 -6.013446 1.645044 3.6354713 -0.16565017 -1.9222791 3.3275368 0.94125503 6.105821 3.9503045 0.8829088 3.833479 1.067761 -1.0692976 4.489776 1.796195 -6.7005053 0.40147853 4.033998 -1.6627358 -0.15893343 -0.78427136 -6.4421277 2.3964224 -9.608291 1.0737406 0.15892181 1.7425807 -4.7909484 1.930333 1.2720927 5.776018 -4.1049347 -3.4972782 -0.1619142 1.7740548 2.313976 0.25947925 -0.822555 -0.5715492 1.9433752 -1.1950337 -1.7110962 -0.108774446 1.551929 -5.0542164 0.19573203 -1.2665535 -4.7809606 2.2673857 5.4866104 4.847059 -1.1182928 2.6656225 -3.9991198 0.046035707 6.9176407 -4.5605183 0.7815646 -3.0402424 0.36900553 -5.944974 -2.6809251 1.2532277 -1.9379617 0.06617053 2.9418082 1.60656 4.0908422 -1.2135396 -1.4486778 0.34822446 2.7155316 6.8032713 8.218365 -1.8661748 -0.06816439 2.3261986 -2.0463507 -1.1156485 -6.870431 -3.1856468 -1.0414975 3.8946753 6.1472054 -2.387662 2.6751611 0.6210438 5.4918866 -0.6845925 8.017422 -1.4044949 5.9261456 -3.1475754 -1.0906314 -5.8328433 2.4363508 -0.64123774 4.5401545 3.8175309	Glu-Tyr is a dipeptide composed of L-glutamic acid and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-tyrosine.
132274127	-15.165773 48.370827 27.010775 -6.223349 1.5276399 -123.62746 12.720727 -1.6943799 71.9404 26.445206 -0.39499345 -31.035652 -57.689934 37.20479 30.514362 -16.37702 33.45027 -50.86147 -147.233 72.103065 -36.663654 -95.21647 -70.10722 -33.59113 -55.620205 16.432621 18.818438 39.67156 8.173219 -39.369633 14.75578 -15.614522 17.119034 56.141262 104.01587 2.8588896 -31.713114 65.94448 12.059219 1.7740132 -69.80485 25.938183 -8.525284 6.0263653 -20.680033 0.82420814 -6.2767925 44.62452 -10.815627 128.0104 47.204887 -18.233223 61.30525 11.604779 92.17462 3.0535445 -21.395275 62.674362 -23.29802 -15.100588 28.93904 -47.39044 7.0462103 39.64936 -38.26754 -2.6015348 30.072483 23.356586 -3.517934 -45.815697 4.269198 29.918648 -63.000988 27.20571 0.5626164 -38.02466 -102.29317 70.48662 -5.9466057 17.120752 -58.791203 -46.73157 -31.705654 18.397068 36.07684 -16.226315 55.881718 19.629572 52.149773 -20.621614 -6.0000873 -3.1198816 -2.1893632 22.877003 -10.619426 -25.797234 53.326015 16.472807 -3.2625227 -22.737606 60.551746 -4.5008965 -85.98764 -6.839689 54.370136 24.178286 -9.243267 9.476569 10.141716 33.935947 -44.285015 35.712208 22.429361 -12.48092 91.91362 -57.749405 -29.661602 32.67674 64.54504 49.460552 56.57372 21.778643 -73.97556 -22.475094 42.526947 -119.99512 97.98436 53.412365 -74.775475 50.816097 0.43695757 27.79592 -78.93331 101.235146 133.32527 26.42949 30.895218 -19.890335 99.75845 82.787094 -50.818085 -1.2036257 22.584442 29.197174 137.17058 -52.9469 -48.03854 101.27184 -75.503815 14.47655 52.752735 28.050808 -61.023766 23.7511 1.9839491 38.588345 114.44192 65.51725 121.80414 -27.123592 -113.73707 3.182486 -55.48863 -4.2071214 35.31815 -17.794815 173.998 45.48995 -68.27065 1.3304089 48.08564 67.34241 53.28246 -18.412952 -21.159334 5.0285187 86.94098 80.97717 -21.63176 -13.542949 -64.811905 12.351602 -63.164616 5.6156282 10.282668 -19.418566 18.500933 -48.328632 23.14532 -5.2521563 43.533962 34.936207 16.409435 38.84002 6.1215863 47.03206 15.031873 7.6501465 14.266219 13.567799 3.3671231 -7.6655946 35.31929 83.09136 34.80267 -8.22612 -12.663165 1.8146808 -2.8972716 50.703953 16.413565 -16.884388 -47.436527 -24.504974 -29.194674 51.6934 -17.457304 -0.64483356 33.991142 -36.497807 -13.068826 -3.3489356 -5.6808076 60.78752 -30.754261 -58.03089 -60.457195 23.437134 25.171383 32.763584 1.7966756 16.478554 15.532755 7.1361713 -11.531223 7.0096807 68.09182 -3.346213 -88.12021 -41.72763 -17.259897 -8.876513 -3.3354373 -15.566292 54.25916 12.439924 6.8406816 -44.180725 -17.81164 -10.35279 24.627104 21.118584 -38.265335 34.785263 39.28828 50.447815 1.9670444 -90.325714 -40.136894 22.13349 -43.77894 -42.298 17.123749 -7.4829245 14.517014 -27.37585 45.004215 33.68009 62.447857 -17.238497 7.0336723 7.30637 4.862955 5.63434 96.62645 89.14298 -11.841456 -43.670483 43.66578 39.487274 3.4566863 -16.32726 13.2400055 1.8127853 62.38667 -54.735085 -37.13121 -22.992723 75.08098 19.25247 34.13508 -40.416275 110.88274 -11.00542 27.265738 -94.51309 -16.99933 -24.453587 53.767563 27.294254	Beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->3)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino oligosaccharide that is a branched pentadecasaccharide derivative comprising N-glycoloylneuraminic acid, D-galactose, N-acetyl-D-glucosamine and D-mannoseD residues linked as shown. It constitutes the N-glycan moiety in bovine thyroglobulin. It is an amino oligosaccharide, a glucosamine oligosaccharide and a N-glycan derivative.
57301735	8.350047 7.038272 -1.397299 -9.160803 -3.334924 -9.355335 -8.406772 3.7035842 -2.7917945 11.395473 9.398099 -13.833033 -0.03362912 8.021578 0.1754523 -2.0942466 6.540473 0.083792046 -13.479734 5.389515 -13.201798 -10.280555 -9.267413 -11.646292 -11.525401 7.984739 1.4610019 23.212608 -6.4017897 -9.867412 2.7484503 -1.4143486 -4.2641983 10.197323 16.449665 3.983813 -6.8622446 14.512733 -9.322713 6.7845373 -6.257611 -5.091698 11.2805605 -2.0475006 -9.720014 -5.7311435 1.9779261 0.6494488 -1.5317163 11.518521 11.013909 -1.729858 10.212737 2.275723 6.1297736 -0.10024392 3.9049463 4.282097 -1.3333559 -2.3718874 3.6612062 -17.352716 -1.771079 21.338867 0.74048793 -0.83202493 2.0929258 2.7038445 5.553655 -5.1519394 -6.0172906 2.1922214 -9.867898 3.2467463 2.2252595 -5.652725 -3.7443266 14.283479 4.8070893 6.574448 -8.792282 -1.2317917 -0.19748016 13.6020565 5.136423 -8.664415 7.738762 -2.1263962 23.587975 -10.5802355 5.180992 3.248362 1.3516979 1.2404332 -1.8820008 5.599824 -1.2205336 1.5176986 -0.01876849 5.260452 3.8901355 -5.6711507 -11.898561 0.62951964 -2.8925557 8.883463 -7.27394 -7.602741 -3.9966106 15.399132 -12.468291 5.6770296 -2.7964716 -0.7450805 5.6272035 -5.7892685 -1.0508907 3.4036045 10.261076 15.201258 12.770633 6.9225383 -7.8177843 -2.2447038 9.473305 -23.012793 15.842314 13.153597 -3.4167962 12.453064 16.375 -5.1119566 -12.586897 5.2629075 11.677316 -0.022424944 8.390057 7.5331874 18.527988 5.877781 -12.888515 2.358315 0.09142351 8.675462 8.4877205 -18.641853 -9.240449 12.531797 -11.409942 2.2426631 -2.1608775 -4.216299 -11.479409 5.479226 1.0698853 -0.67853343 8.752798 13.087798 17.480614 -3.1824417 -14.656371 3.6355941 -11.216983 -11.54326 -6.195467 -1.273546 11.381317 9.269453 -8.264543 3.260997 1.9806559 11.708487 -1.7021996 4.3097 -4.952068 -4.922422 9.575928 14.109381 -14.507187 -10.935946 0.021376908 8.969809 -9.365339 0.7264693 11.9314 4.4545865 -3.3873718 1.5472806 7.523397 12.785188 8.497979 17.701572 2.5144455 -7.170899 2.2078831 1.2889394 7.2228165 7.2468586 6.9278 5.8167562 -1.4424094 -1.1046969 10.204791 11.151588 5.9951267 0.22037274 4.470631 0.15972458 1.8788574 6.850255 -3.5641608 -4.9816403 -2.742937 -13.686127 0.7114962 2.7666826 -4.199396 -5.515835 5.2408366 -2.2376475 2.1972585 -1.5150427 -9.04738 3.87776 -14.168114 -5.0484705 -8.052631 2.1991901 -6.3407135 13.537337 0.3445315 0.54664487 0.15069416 -6.6338186 5.0335264 4.1045356 13.499015 1.2111733 -2.7256033 -6.7370777 -7.942125 -2.839538 0.88289857 0.14710715 -2.55361 2.9870825 1.1010054 2.7962916 -6.2686515 -0.6006792 7.3415794 0.47386426 -3.202028 3.9177623 0.5948791 5.084698 10.145051 -9.0562 -4.0218177 0.5109315 -4.4619455 -1.3245714 -5.8870273 -3.3715734 -0.13387093 -2.76509 1.5123723 -8.332509 11.088828 -3.4300635 -5.9285817 -7.01415 -3.7853913 9.156289 8.821367 4.577217 -3.8454723 -4.886204 4.7727113 -11.291541 -15.30197 -3.9232123 -2.8022988 0.29721594 8.596608 -4.357128 -10.157698 -3.0754266 14.319283 8.551584 10.062662 2.5120273 17.259697 -2.0374508 -2.118412 -18.296364 4.9370737 -3.6160402 3.725383 8.897224	Cholesteryl pentadecanoate is a cholesterol ester obtained by the formal condensation of cholesterol with pentadecanoic acid. It has a role as a mouse metabolite. It derives from a pentadecanoic acid.
11137200	0.8089401 1.4270215 -0.7606572 -0.035717897 -1.9585307 -2.9485855 -0.317776 -0.45080048 0.44160545 0.7951228 -0.492859 -0.81796753 -1.1452849 0.71680856 -0.53528595 1.6078469 2.384054 0.04872513 -2.728204 2.9508462 -2.490704 -2.1424048 -1.2263055 -2.5243478 -1.5125344 0.8828176 0.30114084 2.3070862 -0.7538764 0.382963 0.064226836 0.80528414 1.7698126 2.8761742 2.9177406 0.7780858 -1.2224236 0.672556 0.030162722 1.149407 -2.5889616 1.5275635 0.9761405 0.28453797 -0.19572541 -0.039239973 0.2989802 0.56139594 -0.6883955 2.1549528 0.9896693 -0.59065956 0.9889824 0.93032277 1.0056345 1.4308481 0.20042908 1.8129314 -1.2036654 -0.45100707 0.8944706 -1.0869757 0.4694103 2.7243547 -1.9196471 -0.4950253 0.47199124 2.0202487 0.61867684 -1.614238 0.09818006 3.1598206 -2.434483 -1.5612342 1.0466598 -3.07904 -2.263899 2.805848 1.8875846 1.5691466 -1.3952127 -2.8871799 -0.49753112 2.2249117 2.5771968 -2.2582955 0.64722097 0.106399626 2.846109 -1.2595308 0.24287651 -0.5468324 -0.95949507 1.9594815 -1.2629038 1.2827736 -0.4318283 -0.65109813 -0.94902396 -1.3216994 1.7006105 -2.3571525 -3.0693321 -1.1640291 3.2147942 0.19324343 -2.225248 -0.8837234 -1.3442259 2.4223692 -1.0440218 -0.6297317 0.417184 0.014099956 2.8727977 -3.5662463 0.007250622 1.6408169 1.9909494 1.6910529 0.30003947 0.15929052 -2.9406345 -1.8150502 2.565478 -3.4341917 4.2824326 1.8809651 -2.0124323 2.2111526 1.0451694 0.73032415 -4.5217614 2.7682872 5.278059 0.8704088 2.0674703 0.5688844 3.8135285 3.0105467 -1.4189111 -1.0636153 0.6938666 2.5545216 2.8465228 -1.8254354 -2.0889041 3.660131 -1.5204855 1.5212698 0.13042617 0.8487811 -2.351356 -0.28947264 0.4925633 -0.057706967 4.897868 1.2766649 3.187772 -2.3501976 -4.443483 -0.1324145 -3.0736847 -0.22618386 -1.323131 -2.3259752 5.7140646 1.9009643 -1.8091594 -1.0762402 -0.4465794 1.4288987 2.101522 -0.43402416 -0.15629497 -0.20606634 1.7442108 3.7398725 -0.909178 1.0713912 -0.010966675 -0.060112044 -3.2442493 0.48600072 2.3175097 -1.2822231 0.33518758 -1.2913457 0.7596468 0.22715831 3.6396668 2.2282333 2.2875488 -1.11429 -1.2998405 1.7660168 2.2757432 0.41744223 0.14842527 0.2331297 0.25920257 -0.34155342 2.0617192 2.7694585 0.34437892 1.2587956 0.93393815 0.3628599 -0.38241827 2.4817102 1.5930609 0.5640624 -0.4703565 -0.41165727 3.0003853 1.4822783 -0.6580564 -2.5298412 -0.24052949 -0.3319352 1.4745365 -1.0694213 -1.6414969 0.9763639 -1.4923888 -2.4311218 -1.270875 0.6448693 -0.8399281 0.3282103 -0.35109127 0.13869876 0.4116726 0.25061768 -0.13414091 0.91643673 1.6411221 0.8693362 -0.9786685 -1.3045579 -0.45754063 -1.9609252 -1.9395361 1.4096711 -0.42592734 -1.1440729 0.7681675 1.0799401 -1.1834396 -0.62082237 2.912108 0.88640326 -1.5663207 1.3897113 -0.061404407 2.1743152 2.573118 -3.9388902 0.1994727 0.012036547 -3.1919742 -0.93636274 -1.3420563 0.3886974 -2.7031279 -1.1558764 1.3975618 -0.32996058 2.882928 0.37385452 -0.4719103 0.72147787 -0.056543678 1.011588 2.5035453 0.1643263 -1.1305404 -1.9908544 -1.336704 -0.61235726 -2.173465 -1.2164896 0.21338743 -0.27057052 0.5614688 -3.509486 -1.7140466 -0.43725586 2.713737 0.029409505 1.7952054 -3.5711799 4.496893 -0.7548818 -0.77459276 -4.2704134 0.48600504 -2.0643456 1.9952798 1.8309052	Cis-3-hydroxy-D-proline is a D-proline derivative that is D-proline monohydroxylated at position 3 (the cis-3-hydroxy-diastereomer). It has a role as a bacterial metabolite and a human metabolite. It is a 3-hydroxyproline and a D-proline derivative. It is a tautomer of a cis-3-hydroxy-D-proline zwitterion.
3156	3.4897103 8.691432 -2.1301887 -3.4051275 1.4790835 -3.1265068 -12.650131 4.4055142 -7.5757284 4.491657 6.960607 -6.353136 -2.530728 8.860593 0.49538475 -3.0206833 7.5782404 3.4949052 -5.981142 5.2914987 -5.847765 1.0333115 -6.639734 -7.2364993 -0.4275913 -0.86339223 -1.7979975 10.843308 -3.4200623 -6.619154 -0.3662638 -2.4084275 0.35479173 4.490572 2.5401587 0.9616823 3.9033773 6.010479 -3.8443687 -2.9702837 -5.6597486 -0.15411603 9.116957 -2.515418 -4.984456 -2.479578 7.00196 -5.7386723 -1.2390702 -0.57002497 7.631151 -1.0593593 3.6051397 1.188197 -7.97674 0.35014033 -3.020148 -3.5464041 -7.1278462 -0.66870224 4.2567997 -2.3314476 -1.3054975 8.526828 1.1696657 1.5714703 -2.6974473 -0.8693079 -0.20726694 2.4382591 -3.3381941 0.20239286 -1.5169625 0.0008575916 1.0720613 -2.1056578 1.5118566 12.962186 7.019101 7.2740235 0.5784724 -4.3918204 2.0893364 5.59873 -2.2743618 -5.7752614 4.8692765 -3.5568018 14.183121 -5.4309654 0.03618633 -5.4218564 -1.7367011 -0.9856437 -4.3772206 4.796536 -6.166367 -0.3198413 -6.985041 2.6304712 -3.2687178 -5.183716 -6.803417 -1.9244419 3.5439465 4.861083 2.134235 -5.7441206 -0.30666974 6.217211 -1.9556795 -3.3373544 -4.6473813 -3.4530706 11.029717 -6.3546457 1.0540813 2.1875517 2.6815965 7.9255953 -0.29255083 0.13934349 -6.7263584 1.8283519 9.585184 -10.335884 7.57824 6.994451 3.6500254 4.4573135 5.5532913 -1.4140941 -11.630075 6.039921 9.288811 3.3540568 1.0021724 -2.4451494 0.6972967 5.378768 -1.8898531 1.712483 2.7325532 4.340008 8.706579 -3.7236345 -4.9230638 7.0289984 -5.919163 1.2491068 7.394064 -5.7539024 -8.073751 1.2819853 -2.5682743 -1.1298201 1.6039457 1.4897728 5.292338 -6.8810725 -3.5349388 -2.9922981 -10.539574 -4.1246552 1.6421314 -3.871845 14.389592 5.2243605 -4.20494 -2.9254503 -1.2104962 -1.5917358 7.50913 -1.933584 2.3239567 -4.6699734 2.5426369 1.6864774 -9.830783 -0.09631029 7.55037 2.499955 -5.976167 -0.27027065 6.069953 2.445347 -5.443233 4.796959 -2.7061403 2.0103717 10.066147 -2.37752 -0.8301542 -2.8089736 -5.0273666 -1.6074532 3.4538631 0.41019696 0.49251872 2.7163353 3.1859548 -7.9424276 0.6762264 3.828387 3.0587375 2.7417479 4.093444 -3.8233523 3.5690992 5.3698406 0.19950554 5.034355 2.5895028 -0.011291444 7.1141796 -0.92601526 -2.4236965 -3.4655855 -4.887256 -1.8614082 6.5557485 -10.649501 -6.590418 -6.8817954 -9.041378 -1.3437403 4.2224774 -4.2259884 1.0285231 -1.7300204 0.77619547 4.996131 5.041051 -0.49298316 -1.1062165 1.4584055 -2.88456 2.8794441 -0.3554049 -3.2313356 1.0952011 -9.530419 -8.673778 1.8293694 -4.191849 -4.219124 4.911392 1.3685619 -9.055067 2.1819193 6.769921 7.35661 7.881691 -1.9254968 -4.9360027 1.2543631 5.832232 -6.2987285 -1.7617358 -10.435161 -2.7991002 -2.039514 -8.332253 4.317996 -6.5047736 -4.081962 -5.2898865 -1.140047 3.4799669 6.1298013 0.9882028 -3.8586254 0.072580546 7.857993 13.660881 -5.2375293 -0.6437862 3.841791 -6.5417557 -3.5252836 -11.369283 -7.6985064 -7.566708 6.7167926 3.542576 -3.3549688 2.4212034 -2.350498 5.1800947 0.621266 2.5164714 0.28770852 11.963855 -2.7346683 3.2692149 -8.674434 2.0024338 -0.41940206 -0.5794488 7.036616	Doxapram is a member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one of the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is a member of morpholines and a member of pyrrolidin-2-ones.
25113190	6.749606 17.877388 5.537581 -6.175704 6.0956707 -22.489122 -3.107996 15.390142 7.3144946 11.538609 15.086717 -11.544109 -2.6196542 7.4969587 5.106102 -9.734332 4.8737607 -1.1690648 -28.188915 11.643994 -20.5022 -15.904199 -18.402008 -12.655836 -16.336237 5.589791 2.982005 12.933882 -6.464327 -13.1874485 -0.63061726 -0.7022952 2.6899965 13.162018 17.189516 6.3532286 4.9608026 15.912036 -0.3330923 3.23554 -13.395001 0.5577033 -5.619439 -8.038253 -14.328266 2.0554917 7.636762 0.062041506 -4.0475783 5.46304 19.551722 -1.7531514 11.36824 8.67736 16.920572 -3.9383621 2.1287704 -2.0313706 -9.802787 -10.908774 6.179005 -8.04191 9.552084 9.03289 -3.1470642 -0.4566856 7.4279017 1.1559292 5.5306664 1.4316684 0.0929983 7.3781943 -18.906424 6.0932627 -2.0243897 1.920295 -17.495533 5.6118803 5.7545767 5.4542947 -6.715443 -10.651512 -2.3584516 5.4477253 1.7337679 -1.5755682 13.596829 9.413929 12.919505 -6.687808 -4.133365 -1.4946337 4.0235558 2.192405 -7.903227 1.2355529 14.577219 -1.8265923 5.3363395 2.689644 9.900843 7.9324374 -9.790655 -0.88485026 -1.0048065 -4.244299 1.5282617 -1.9776093 7.1344857 19.54665 -16.28134 -4.746224 -9.151349 -2.3141775 15.961707 0.36827248 -2.0560255 -1.3935978 12.527195 10.128977 18.258114 -3.910406 -24.718248 -0.22639076 9.9147835 -20.735037 25.348906 13.700717 -0.64688045 18.941385 10.13907 0.71629715 -16.07285 16.423136 23.333143 1.8314015 8.139322 -1.3458664 24.13172 13.439456 -1.182554 -6.423224 5.13458 14.667902 23.994217 -19.179361 -3.3274078 24.544617 -20.756994 2.7783542 13.933493 2.1214757 -20.872477 0.9435839 -4.272576 4.5561066 18.264397 18.062138 19.319313 -8.50165 -9.680883 1.2868932 -20.08419 -8.445755 8.277591 -12.622845 25.552479 8.878342 -15.849533 -1.9459146 7.2366104 9.6353855 10.549686 -8.174981 0.9388521 -6.7661743 20.670002 8.791395 3.2506297 -4.128177 0.8789463 -0.71231914 -4.846388 -2.882883 10.853889 -1.1919062 -0.534164 -2.7093332 3.0673735 -2.1585505 14.160754 10.992609 1.653875 -2.1680748 -7.5435767 4.343599 2.6044877 -4.6621385 -4.0948243 -1.7137733 -7.834615 -9.1696615 11.739102 16.989605 2.7721581 4.013735 2.086438 -2.224483 11.761867 13.806692 3.0940197 2.7359385 -1.9180416 5.7486057 -1.6260705 10.570552 -2.556591 8.08071 11.592894 -0.069001466 -1.7372952 -10.081038 -7.6205087 6.366672 -13.260214 -12.482359 -4.0663743 -0.33787423 1.7187883 -3.1521404 -3.430233 11.710296 -5.241659 -5.1162214 1.88224 1.3814963 15.788957 -4.699262 -1.4651695 -4.0342755 7.8679028 -1.181705 -1.8460513 -7.0183377 12.6554 -0.53397 1.8724132 -5.2875795 -1.8942807 -0.75336295 11.894822 8.142854 7.08569 1.1290792 -3.0521102 8.727713 2.1192818 -19.215158 -3.0374432 -2.3827162 -2.4419312 -6.600258 -0.70984346 -2.1324706 6.525933 -4.7823787 4.585023 5.645062 8.175611 -5.692389 0.5215079 7.760497 13.439496 -3.5394187 21.750282 3.6932607 0.6789203 -12.265392 -0.6902128 5.2861156 4.3517838 -7.868214 -9.959968 -0.5918765 12.787798 -10.80219 -0.9019112 -7.7422075 6.4653516 -5.967552 15.8218775 -1.380436 13.865149 -6.518243 2.3850079 -15.285306 -5.8132505 9.291673 6.4748206 7.243381	Coenzyme A(4-) is tetraanion of coenzyme A. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a coenzyme A.
129011060	6.702218 7.02767 0.1137093 -2.164423 -3.1685967 -13.769437 -3.2919085 -1.035429 7.4823117 8.646853 5.214052 -6.5263076 -6.6167574 10.727087 3.1372333 0.80900764 12.791683 -5.3720074 -16.217972 10.650717 -8.170773 -12.395659 -11.614546 -2.6875935 -12.155872 3.4462428 1.7854662 15.6384115 0.52054554 -6.2315907 2.0522664 3.966068 0.4147416 9.2683115 17.51211 -1.2350607 -2.8799534 7.5224853 -2.0341358 0.5231254 -11.396981 4.373471 9.915201 0.7360337 -1.2044727 -1.5748172 2.567412 0.29617 -3.5203764 13.154432 7.119778 -5.5126553 7.896622 -1.8775833 8.426981 8.0053425 -2.1027818 10.860393 -3.221074 0.09029575 8.177854 -9.170647 -2.6098247 12.315561 -7.3425455 -2.5277884 3.0428023 6.026884 2.6037054 -6.8386846 -5.324771 4.2961793 -7.884249 1.2420135 4.6798997 -9.262536 -9.439765 13.427409 3.3376129 5.212141 -7.012339 -5.7637362 -3.2575505 9.254329 4.69157 -8.760983 7.134114 -3.1522064 12.579454 -6.096909 5.1745033 -2.9010193 -5.2260585 4.617744 -3.3287127 1.9127196 0.94906306 1.3845267 -3.3380246 -4.1060185 4.5181017 -9.897699 -13.273384 1.4310882 11.322668 6.5360065 -8.95877 -7.858531 -6.4007144 9.145183 -10.722856 5.696372 9.747852 -0.87218964 12.736266 -10.921123 -1.5626969 2.3980799 9.708695 9.851677 5.9774876 4.335606 -7.9991956 -5.147623 9.121462 -16.95604 15.270624 6.210311 -10.895415 9.885989 1.5654364 3.4488637 -13.242629 8.6277075 16.182003 4.2447033 8.9221 2.308203 12.78601 12.063309 -8.382296 0.5710844 3.2491994 5.2741776 8.358911 -5.5407495 -9.608409 12.256663 -8.632848 1.8766131 0.5611043 1.0554543 -6.470744 2.4314604 5.123973 1.0677054 12.943399 6.690048 13.10253 -5.6562138 -15.300789 1.5641192 -9.486439 -2.595022 -10.015785 -4.0800414 21.389347 5.0610156 -8.490823 -3.8182929 2.009613 6.872741 4.6400995 0.48132658 -4.106381 -1.1769977 3.7777016 12.212623 -3.2060306 3.7598064 -7.3039703 6.3466077 -11.612978 0.078969836 5.437613 -1.8323176 1.1007152 -6.5061607 3.197572 1.7910908 10.63543 7.96637 6.116897 -3.4801931 2.652152 5.809284 6.7942305 0.5856707 2.9893422 4.286515 4.7147183 2.2221928 7.449508 11.641339 6.940114 6.036203 2.1218095 1.2883738 0.9964109 9.691884 0.8890175 -2.7512133 -8.99303 -6.5905237 1.1733696 6.468661 0.5360408 -5.8128295 -0.17189176 -1.3900061 4.236854 -7.2356787 -3.7840495 3.8134153 1.7218279 -11.303299 -8.138223 1.6793413 1.8747036 7.7921815 -1.3545573 -0.7667347 5.7031054 1.9635985 -0.030606523 4.888677 7.6968994 1.3644036 -5.6802583 -9.549506 -7.957656 -3.43462 -4.9243975 2.5858822 -2.654171 -0.37597466 -0.122584134 2.6313841 -3.594014 -6.849785 3.9326925 1.4782001 -5.095429 5.6372476 3.2824693 12.503211 5.294798 -11.045451 -1.1837819 3.8884392 -9.569364 0.59931207 -3.067958 -0.4197018 -5.2117314 -6.1990395 4.374565 -1.4043967 9.577879 -0.33669102 -2.504125 -0.91606534 -3.0171182 5.764429 13.400914 4.785278 -3.1820042 -6.4791746 -0.6016053 -4.328785 -6.7067456 -6.423923 3.3417277 -0.051683646 2.1045344 -11.472901 -14.025235 -4.48147 13.939257 5.228988 3.325654 -6.0512843 17.629423 -0.07596843 -2.238673 -15.648641 0.5028554 -5.916706 5.393779 6.2464356	5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 5alpha-androstane-3beta,17beta-diol having a single beta-D-glucuronic acid residue attached at position 17. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid and a 3beta-hydroxy steroid. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide)(1-).
192838	0.19483477 6.9147353 1.2937288 -1.459548 -0.672871 -6.4945674 -0.6354412 2.6987004 0.7925689 1.9512984 3.6371353 -3.8902168 -1.6773849 2.4058342 0.09557217 -0.11398873 0.46171603 -0.66533214 -8.167947 4.13687 -4.514724 -4.6158834 -3.9089289 -2.7650168 -3.450493 1.6317139 0.4298179 2.3966894 -1.4930089 -3.7807152 0.23493977 -1.2460965 -0.80246496 2.944198 4.8806176 2.8980293 -0.5999298 4.329577 -2.0432782 -0.37234515 -2.983169 0.20195533 -1.8724753 -2.672729 -4.0417466 1.2842864 1.3416121 1.8248003 -1.1894673 3.4523757 4.3946295 0.37659872 2.4772933 2.1486273 3.8509438 -0.94864887 1.2693337 1.5776702 -2.8631158 -3.4325845 0.7024085 -4.2917924 4.5834355 5.6326203 -1.1981043 0.22557476 2.0925865 -0.31378454 0.57160974 1.1084316 0.30199793 3.575439 -3.9108946 1.6250442 -1.0537789 0.6841215 -3.4808292 2.9613917 0.53389597 1.3781512 -1.7145965 -2.4297645 -0.17013869 0.8640782 0.45376766 -2.0455203 4.7707973 2.6912894 5.64356 -0.9806073 -0.93318486 -2.2316587 1.090067 -0.24670069 0.3580736 2.8824344 2.8212483 0.13616936 0.5557531 0.30791014 4.0118594 1.867995 -4.066539 -2.9098005 -0.54387605 -2.7205322 -1.2675333 2.7758853 1.3762329 2.3222923 -2.6398609 -2.7345557 -2.376574 -0.78399205 3.6855567 -1.4152024 -2.8632607 0.557538 2.3017783 2.5647566 3.1220844 2.2605948 -7.5341034 0.58280146 1.281112 -2.4842987 4.574622 5.50173 -2.0232327 3.0200703 2.353473 2.3938851 -3.786212 3.4708345 6.683463 -1.045442 1.63204 0.08200963 7.8301015 1.5399654 -1.7111692 -0.42822713 0.09189533 2.828213 6.8185296 -5.7780495 -0.8955872 5.530867 -3.6424377 2.0824692 3.083729 0.7827181 -6.761075 0.8233164 -0.18090054 2.2556682 4.970807 5.38637 6.3820453 -2.2206702 -3.5602958 0.108432174 -3.9603817 -1.8484063 1.7831112 -0.9378993 7.4697804 -0.25271678 -2.3424497 2.2224576 2.2569451 5.0218678 2.9793248 -2.4607036 -2.4592302 0.062019765 7.4394803 4.5185657 -0.37662858 -2.755835 -2.2506077 -1.1475177 -3.767718 1.4033531 3.282663 0.24965797 2.609444 -0.72328544 2.1607945 0.7998499 2.3869064 4.4170866 1.0022465 -1.6463691 0.59753335 2.7755446 2.2335763 0.90335566 -2.2135763 -1.1106676 -2.0235796 0.09275348 4.1630826 2.5176303 3.250878 0.39158964 -1.5211143 0.19209011 1.4621685 2.7021124 2.7185605 -0.50704485 -0.7888549 0.18935165 -1.2457837 2.213564 -1.8245904 2.247066 5.591824 -1.8122206 -2.3769336 -0.6010741 0.25279886 3.6353884 -3.6846097 -2.3348286 -2.601875 2.1682796 -1.9675418 1.2874815 0.8799486 2.1453335 -1.706415 0.7061552 0.5297389 -2.7377212 3.2066298 -0.3436644 -3.7033193 -2.1332343 0.19216695 -0.40086386 0.6985645 -1.9787674 5.927354 0.61440855 -3.024233 -1.6208332 0.63127947 1.227955 2.8794162 1.2603811 0.3279643 1.8382602 0.7728366 -0.94556856 0.6029877 -4.4610996 -1.7730755 1.676031 0.41954735 -2.1448822 0.5797062 -0.42137384 1.9127687 -0.46629906 2.548421 -0.95391744 2.4522507 -3.4432433 1.2732531 1.4584244 -1.0473347 -3.5589907 5.8499055 6.405611 -1.6822823 -5.6368294 0.97616035 1.039017 1.3176659 -0.7035214 -1.3042529 0.06634956 4.6997714 -2.823626 -0.14889514 -0.00016546063 3.7573476 0.23316352 2.3451684 -2.8475556 4.6005025 -4.0424814 0.14250903 -3.870286 -3.348038 1.1350963 2.9821713 3.1465237	D-erythritol 4-phosphate is a tetritol phosphate consisting of D-erythritol having the phosphate at the 4-position. It is an alditol 4-phosphate and a tetritol phosphate. It derives from an erythritol. It is a conjugate acid of a D-erythritol 4-phosphate(2-).
439893	-0.75320053 1.2933246 1.2717748 -0.6047574 -2.8611236 -2.4188325 0.6086841 0.46360555 -0.32375216 3.2569215 0.67726684 -1.531234 -0.06268865 -0.026649922 0.10426849 -1.0833684 3.353199 -0.8799248 -5.294809 2.0885775 -1.9067513 -2.7057576 -1.3008714 -3.699899 -2.3903887 0.9707382 0.6944761 2.3800647 -1.4175264 -2.0234628 -0.6190914 -0.33671066 2.2087176 3.899757 2.1656446 1.6676755 0.3543483 2.1747456 0.49681532 2.2527106 -2.4282064 -0.95405126 0.5001796 -0.58439016 -2.372116 1.3219787 1.2397509 0.9947971 -1.7864641 2.4334056 1.0232732 0.90200764 1.3336678 0.46735525 1.8445255 3.3894231 0.058708534 1.0480604 0.021084787 -2.5487897 0.9709178 -2.588501 2.2453651 2.2664075 -0.90998805 -0.24634664 1.4627911 0.5322711 0.19675276 0.44245404 0.81074905 2.7865858 -3.2771115 0.47392285 -1.0091318 -0.6992975 -0.13006029 1.1269034 0.5271484 0.38422567 -1.1569637 -1.2799503 -0.19389111 1.0243949 2.1257298 -0.92203975 1.267225 2.6757593 2.0814683 0.7599004 -0.29672122 -1.3039231 0.20135075 1.0458583 -0.03804563 0.16593751 1.4372214 0.3304295 -1.0792269 1.2672431 2.8547578 1.4074295 -1.3140303 -0.61251855 0.06370675 -0.31594908 -0.56019074 4.0427856 1.5512257 2.9340243 -1.0449915 -0.21739584 -1.5604291 -1.8793832 0.8701608 -0.6873817 -0.3393084 0.44287056 0.13431208 2.1204283 0.32385713 0.21955891 -2.8983207 -0.78606796 -1.2938281 -1.1989694 2.1823022 2.470248 -0.96053606 2.8884614 1.0547601 -0.76706266 -2.8484998 1.9326502 3.1720924 0.924454 0.38795453 0.9267548 5.792907 -0.1957388 -3.5072567 0.53748536 2.0737028 2.5458674 4.777583 -4.8031926 -3.3159754 3.546892 -2.5692382 2.0279877 1.2088816 -1.8686705 -1.6434795 1.4658798 -1.5540801 2.7421768 3.8718565 2.6456964 3.2129087 0.16245894 -1.7718939 -0.31396616 -2.1575427 -1.0394821 -0.26083025 -0.78697085 6.2208233 2.5963368 -1.169903 0.22213392 0.95963925 1.7908641 1.968944 -0.79908913 0.64042944 -1.2879663 4.7807875 3.0237427 -2.5560262 -1.1643368 0.52719206 -2.4545147 -1.8731114 0.6310227 1.2825203 0.56455076 -0.31644207 0.7246381 1.2355418 -0.23486304 2.581593 2.0084665 1.0922909 0.1367828 0.59353167 3.2956297 1.7875291 -0.27549413 1.0472915 -0.1541592 -1.8330469 -0.9506456 2.152536 2.5019815 -0.97742957 -1.8287377 -0.012250766 -0.57572734 0.5206304 1.2743031 1.7958632 2.0492125 0.32579002 -0.45138934 2.2983098 1.177433 -2.986575 1.9534272 3.308885 0.71562755 0.80619884 -0.87431514 -1.3713531 2.3669908 -4.5007477 -2.3053248 -1.3670028 2.1334364 0.5519735 0.40815046 0.93372464 2.536597 -1.2470719 0.33573118 -0.42788967 0.81920934 1.7506341 0.6041822 -2.214492 -0.79280734 1.0802473 -0.015237691 -0.5925469 -0.07005641 0.91773397 -0.44085646 -0.32123017 -0.7397057 -2.0160353 0.72293085 2.8543878 2.599811 0.9690644 2.6703768 -0.5926546 -0.4940232 0.9499005 -2.9305856 -0.38024777 -0.23216438 -1.3230921 -1.7064918 -0.42463183 -0.63553834 1.043513 -1.7189835 3.3723016 0.4194141 2.1529706 -1.4477993 -1.0846529 1.6612511 0.17201596 0.98905295 3.6139083 0.9176938 -1.9328912 -0.13978645 -1.0135905 0.2758637 -1.5014662 -0.5301151 -1.790372 -1.3863418 3.0568345 -2.5737987 -0.8736176 0.76464 2.2971246 1.7849334 3.2907896 -2.235561 3.4572778 -1.5465504 -0.33746344 -3.426873 0.38859347 2.1643872 3.9872487 0.6001288	Alpha-(hydroxymethyl)serine is a serine derivative in which the alpha-hydrogen of serine is replaced by a hydroxymethyl group. It is an aminodiol, a dihydroxy monocarboxylic acid and a serine derivative.
25245888	2.2552152 3.9815257 -0.59088874 -1.8511034 -1.9275312 -2.5689268 -3.878747 -0.37886405 -4.2474775 4.1373606 5.3554883 -4.023623 0.28214228 3.3439808 -0.71251863 -1.4097035 3.58514 1.2738917 -5.156325 2.6547844 -3.3392231 -3.3903258 -2.4370234 -3.4513826 -2.7687953 3.6582897 0.852444 7.639526 0.15725717 -3.6613834 -0.50126934 -3.961699 -1.1914122 3.4552333 6.5598288 1.8034446 -0.89634514 4.0828667 -1.195606 3.413989 -2.594507 -3.0617156 1.8219589 -0.6183121 -3.031868 -0.2623718 1.0227513 -0.9613102 -1.2594979 2.8393266 4.466962 0.45512202 3.494115 2.4641848 1.8666059 0.69403815 0.3653668 -0.33878806 -1.9031553 -1.0120987 0.259718 -3.4804041 -1.6907669 5.003822 0.95207036 -1.0167724 2.589295 2.0613694 2.754443 -4.7311077 0.42901778 0.5347638 -1.8372936 -1.8918008 1.4164221 -1.4439709 -2.2843614 5.0490165 1.7242371 1.4664401 -1.3574126 -2.685241 0.4260915 3.964186 1.8649001 -1.007273 -0.44247103 -0.6607717 4.9652343 -5.443596 1.3511665 2.0809374 1.733623 -0.9467654 -3.437684 1.9993926 -1.4605637 0.9559892 -0.078163505 -1.4062331 1.3167052 -2.8648138 -4.4912915 -0.8336482 0.27840406 1.7942538 -1.4779222 -2.544011 -0.58707 5.081578 -3.2820508 -1.5958569 -4.0665517 -1.5262939 2.2729955 -0.06256324 -0.7672482 1.3064334 3.5643666 3.3299794 5.259502 -0.153997 -1.5233936 -1.5520233 4.3235626 -8.465276 6.23149 5.3014097 -2.056289 5.010011 4.87813 -2.2653844 -4.178359 1.91093 5.079043 1.2299029 4.9786386 1.510048 6.435267 4.0458484 -0.83286005 -1.2899052 0.13553017 4.242731 3.4153934 -3.5473902 -0.98744124 4.84739 -2.4839742 -0.4724271 -0.42273158 -0.08357422 -6.783357 -1.1553719 -0.94176453 -0.8533501 3.5952625 2.1268764 5.8937078 -3.2879379 -6.9883146 3.105952 -2.922307 -3.7967129 1.4220595 -3.0666263 3.301057 3.8886487 -3.508407 1.1755424 -0.97057575 3.1715326 1.0922518 1.5022168 -0.29900074 -0.65279543 2.3047256 3.5054889 -0.9502345 -0.020106316 1.3065798 2.2463942 -3.7055948 0.35760972 3.821284 -1.6622622 -1.605885 0.8512318 1.822005 3.0548568 2.2692604 4.5253463 2.1627429 -0.3979178 -1.3318304 2.948093 3.800627 1.839973 1.354797 0.76948583 -0.45625016 -0.88026637 2.2868602 3.469192 1.9693176 -0.10457389 1.4898851 -1.3454578 -0.018798433 0.93823034 0.023505569 0.037932955 2.7381268 -3.9324927 2.9939895 -0.756723 -0.6153599 -4.9885206 -0.7088098 -0.8537855 0.98612565 0.76544076 -3.5419385 2.8534472 -5.185126 -0.8428125 -2.028393 -1.1716331 -4.1778016 -0.89706224 2.0290613 -1.1276202 -0.21321067 -1.969529 1.3313918 0.88901955 5.079011 -1.6964836 -2.3597257 -2.4531264 -1.4154288 -1.9732525 -2.1561112 -0.098466545 0.1264569 -0.76491624 0.042258054 2.1178992 -1.7311026 1.2883042 6.165144 1.8116149 -2.4737928 1.6851844 1.2769217 -0.14724638 5.856702 -1.8763722 -3.0786664 -2.704805 0.65052694 -2.9532323 -2.5652695 -0.7854588 -1.8671689 0.24857734 1.6157969 -2.03722 4.6612906 -0.8924289 -2.7205644 -0.77052736 1.0866319 2.2329674 1.8319507 2.4223828 0.53323406 -0.8631357 0.12593123 -3.7262084 -5.213617 0.5359562 -0.978152 0.753791 3.2149675 -0.50660765 -1.2261289 -2.1845355 4.4271154 1.8864075 2.065178 -0.89871234 5.424452 -1.1506994 0.62675536 -3.9523973 1.7790316 -0.97551084 1.020159 3.177071	Jasmonic acid anion is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of any diastereomer of jasmonic acid; major species at pH 7.3. It has a role as a member of jasmonates.
23584317	1.3671182 -0.79354554 -3.169115 -3.0417137 -4.8376727 -0.749424 -1.5166988 4.6950455 -1.9224211 8.040439 6.1178894 -8.798483 0.1852178 13.663611 4.6092463 0.25546268 15.412311 -1.857802 -14.9721 2.3585925 -10.033408 -8.269512 -4.448643 -6.472911 -6.745075 2.169755 -3.0663776 19.502525 -0.0294175 -2.68697 -0.5861473 0.18333164 3.7758584 7.5372605 9.007805 0.25564447 -0.34277058 3.4133728 -2.5071518 -1.5901059 -4.4696703 -5.4748206 4.7503924 -10.359036 -2.7923305 -3.6329174 7.156768 -3.5321805 -1.1074121 7.033559 6.7518697 -4.7923207 7.8261385 6.9992056 2.1569185 9.297634 -4.075058 2.368438 -2.1327665 -2.405164 2.7838562 -4.419469 -0.7466968 8.797499 0.63618827 -1.4706084 4.381969 -0.2392443 3.4532642 2.3480308 -2.812478 3.190631 -6.6495852 0.52008134 1.4215078 -3.0632503 -0.61169136 9.416173 12.487828 4.4420013 -2.0429103 -1.6254659 -1.2304808 6.034279 1.8892473 -5.6614227 5.8717847 -3.4455216 15.4724655 -3.8651128 3.8896527 -4.218864 -2.224899 -1.4019352 -2.0194552 6.755962 0.122835234 2.0556855 -2.197649 1.0042803 4.9994307 -7.4305716 -8.911338 -2.7854407 4.164135 5.099364 -4.0389767 -4.153696 0.088826574 11.296558 -9.766777 0.05861263 -2.6706092 -1.7630953 4.49743 -3.9331083 0.15040055 -4.1163306 8.9623575 10.934061 3.0172424 0.03756483 -6.78881 -3.1406558 6.9767647 -12.513622 8.523419 4.134485 -3.7531443 10.820369 5.2091627 -7.5647836 -14.524722 2.2570364 10.952844 6.2341614 3.606486 0.20462523 12.135641 6.9122705 -10.206451 -1.1838189 1.5103915 8.45277 5.797452 -10.104014 -6.613605 7.499721 -11.658575 0.0063811988 -2.5120153 -5.2342367 -16.813162 4.1509867 3.2004325 -1.4703357 7.195997 5.152209 2.5790434 -4.2197704 -0.7169961 1.7834973 -7.155015 -6.238526 -6.8589363 -1.9474553 9.484882 4.831169 -2.60031 -3.767061 -0.011936262 6.3149657 4.231962 -5.684978 2.9451323 -9.05421 1.377943 3.2797158 -5.1400633 3.0244505 3.7907283 2.9062645 -3.2167768 -3.087812 9.745632 -1.763499 -9.339698 4.7820477 2.506395 2.8065152 10.543485 4.215306 2.067543 -4.8062935 -2.5107746 1.4377457 5.830832 -4.082981 1.7565186 2.2980084 3.489315 -5.123239 11.278172 5.371237 0.022934318 -1.0469743 -0.95366967 -3.2562726 1.8816497 4.722003 -5.0296545 8.458829 -1.889667 -4.5830812 8.481856 0.09653215 -1.9551008 0.043872178 2.99235 3.5194361 9.628608 -8.44749 -5.2671356 2.1363535 -7.109127 -4.6414113 1.2535486 -5.1060586 3.9597304 -0.5321947 3.278799 3.1748743 5.735916 -2.0406146 1.5165244 1.6359916 4.0273633 0.51245964 1.2718989 -5.4618597 1.0642185 -5.3854036 -4.1823974 2.5891943 -3.215959 -0.5450113 3.1338458 3.3405685 -5.7346606 -0.24776886 2.554289 6.529308 5.784203 3.4476786 -3.3229878 6.404568 7.031705 -10.718816 4.348656 -3.1689196 -6.460922 1.1031913 -5.2099915 -1.9801719 -9.422419 -2.446328 1.8513014 -0.37152666 6.0678515 -1.2210562 0.2682092 -5.267817 -0.39025497 15.870251 13.408548 -6.324403 -0.3235277 6.733931 -4.299052 -8.435152 -16.114855 -9.206965 -12.591809 0.12389271 3.2451072 -8.65099 -9.120685 -4.757275 10.365226 2.8157365 4.1406937 0.6017932 15.392867 -2.5968025 -0.005311385 -12.365614 5.6200476 3.6339104 4.2225876 4.3907337	Callophycol A is a dibromophenol that is 2,4-dibromophenol substituted at position 6 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, 3-bromo-4-chloro-4-methylpentyl group, two methyl groups and a methylidene group at positions 6, 5, 5, 8a and 2 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a dibromophenol, an organochlorine compound and a carbobicyclic compound.
6442739	3.2125506 8.378044 0.4613996 -5.67471 -1.7445205 -5.6182933 -5.773978 1.8695773 -9.446422 6.4101467 10.764987 -7.201503 3.7971094 1.9978483 1.5668733 -3.278212 4.8231335 4.8154845 -11.457516 3.0014474 -1.6948242 -2.3407881 0.6069488 -9.426282 -4.994022 5.379638 2.6723928 10.825975 -5.429833 -6.19452 -0.26809314 -5.1563077 -3.3462563 5.233892 12.235586 7.785842 -0.32475287 8.764538 -1.1143153 5.964138 1.4867524 -8.28413 -1.5688442 -1.114974 -9.145655 2.845165 -0.3881122 1.9494802 -2.806277 4.6670547 7.6880803 5.6534038 6.8955946 6.3494654 2.3353188 -4.979746 -0.8976243 1.0436774 0.81620944 -4.6664267 0.53586173 -10.366993 0.45147192 11.943659 2.4228876 1.1590738 2.1994803 -0.57236487 4.0522413 -8.733957 4.5537276 -1.0905192 -4.757729 1.6915699 -1.4383509 3.282386 -3.424169 7.858128 4.1937833 2.53364 -4.463829 0.13764277 3.0490885 10.385733 2.0855222 -2.1773384 -1.5148683 -0.01229243 10.309096 -7.6853313 1.9967176 2.6637337 7.39878 -2.4787006 -1.2894542 0.2065847 -1.1284955 0.39433593 1.0506154 3.5403717 4.2255564 1.1499743 -5.8358626 -2.4023335 -6.7332788 5.760958 -2.1345153 2.187771 3.775242 7.1980634 -5.337839 0.64111686 -10.849603 -4.8392153 -1.3087445 1.3447962 -7.1134844 7.8020744 6.1384172 9.29723 12.598831 1.3919834 2.1105719 0.9492272 8.040922 -16.428326 8.716849 12.87957 -5.7756915 8.742422 9.888892 -6.4469166 -4.352114 1.8744838 7.92712 -4.917876 2.7982073 0.26945084 12.137955 3.1681662 -2.8116086 0.47559512 2.9638479 5.324777 8.536667 -14.749666 -3.9843025 8.737743 -7.079505 -0.18923396 -0.9587341 -2.6001534 -10.476145 3.0111063 -2.2410731 1.2384771 0.7460627 8.795944 13.423944 -2.9855487 -10.431232 5.8412495 -0.876873 -5.152768 8.47239 0.7666887 3.608526 8.836412 -3.2877285 5.4326506 -0.16101798 7.8321395 -0.4723098 2.9508276 -0.9901098 2.4322164 11.952034 3.7239308 -7.1806664 -6.429352 0.7486091 1.9121084 -5.8989267 0.5802909 8.000108 3.0895169 -4.1189127 -2.1557846 5.0282736 7.3266926 2.6557446 10.505347 0.6908554 -2.4320388 2.6645184 5.5974135 6.260309 4.149526 5.8879795 1.8115698 -0.45718828 1.9148312 1.8872154 0.20773295 3.4456303 -4.751242 0.8648229 -4.748977 3.6487966 -1.841832 -2.7202888 2.8299718 6.731503 -9.19848 4.0900507 -3.45647 0.19660556 -7.020425 6.092905 -4.585018 -3.9645872 8.867065 -5.493558 4.5239167 -15.803894 4.690802 -8.136134 -0.27170634 -4.8756742 5.8229246 4.5826993 1.4288778 -1.0649687 -5.2530513 3.3618433 -0.62328243 9.438715 -2.5843005 -8.1868515 -6.081411 -2.7817755 -1.363704 1.97768 -2.433688 1.2038239 3.8262625 -2.5642347 -0.36746857 -4.9104953 10.711501 8.958892 1.5948751 -1.4849597 2.8989074 3.7978575 -5.7925277 9.972647 -2.3458536 -8.54508 -4.9963045 5.008663 -4.700717 -4.0853605 -4.0321584 2.5909464 2.9669201 7.3588223 -4.315707 8.169835 -2.884163 -4.2581434 -1.9101783 -0.2309702 2.2615826 -0.8138322 11.944796 -1.1247164 1.6953318 7.065787 -4.639742 -7.325565 5.9013777 -2.3689392 2.4226756 7.536964 6.855485 0.720724 -4.2547283 7.1342244 6.775736 5.165728 1.210036 5.9076285 -2.1571333 3.0410972 -2.6249452 2.3658907 0.7576743 1.538162 1.8294703	16-HETE is a HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 16. It is a HETE and a secondary allylic alcohol. It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 16-HETE(1-).
33488	-0.32697248 7.1010303 -3.019825 -2.7758188 3.3551633 -6.8711534 -8.279546 3.482759 -5.567328 4.924978 8.022299 -6.541329 3.6853406 3.1724427 3.334778 -1.9351065 0.52052134 1.052914 -8.293438 4.483003 -5.144118 -1.1745381 -0.93514395 -6.383836 -0.4249535 -1.0711219 -0.81560796 5.00091 -3.9887714 -6.473937 -2.7822237 -0.5372605 1.7111158 2.7949963 -1.1130716 4.589204 0.9570196 4.6422915 1.4802737 0.84982854 -3.167791 1.3207823 0.7060365 -0.99552023 -2.013558 -2.1351645 8.555763 -5.006372 -6.0450234 1.0991132 8.900461 0.3923188 3.4603052 3.5889244 -0.2989113 -3.015551 -2.3544693 -3.079794 -6.0583696 1.0009722 2.7078962 0.5749957 -0.41913116 -0.07927482 -0.3663616 4.3128014 0.98003215 0.79741657 -1.8251464 2.0840523 1.2115968 -0.47028056 -1.5331347 3.421062 -3.4002957 -1.7236103 -3.5628672 1.8474956 8.700946 5.316932 2.0666509 -5.972791 -1.4357145 2.4632368 -2.4590943 -3.5484533 1.2258185 -0.09525794 5.663035 0.1044862 -0.50652325 -5.101145 -2.423509 2.551384 0.8293854 1.2979265 3.531492 -4.532485 -5.9622855 1.7022907 -3.7794 0.1511624 -4.5571995 -1.3333179 1.7078072 0.27343208 1.6670885 -6.6272926 2.5891755 3.8929372 -8.46882 -2.0967803 -3.6079552 -2.2070029 3.598269 -2.7002103 1.2247666 0.799753 -0.8205705 5.8241906 2.6315112 -3.6578236 -4.407649 -5.465079 9.929737 -3.648926 5.181103 6.611196 0.79458034 3.1870718 3.3514283 -2.8449068 -4.781962 2.3339205 0.9749099 0.40342268 -2.229586 -8.986454 1.3898772 2.6640987 0.75351286 -0.78372836 2.9956298 2.6093185 10.035709 -3.3221824 -2.0714679 5.1150107 -5.681615 0.5048831 8.315906 -6.0294433 -6.7473207 -0.53912216 0.4785395 -1.1318018 1.4246145 0.41008598 -0.08575976 -3.182436 -0.9082691 -1.5501634 -5.9212666 0.51784533 6.2478127 -2.8250577 8.774648 4.4970784 -4.891878 -6.203171 0.8785243 -1.692978 5.9239054 -3.6587846 5.9799232 -3.2194147 8.274105 -0.22581765 -7.147174 0.91989106 6.8627853 0.5875057 -3.8175776 -1.99119 2.5771322 3.1095214 -7.7162957 2.086048 -0.88987154 -0.8025582 9.575314 -1.2626125 -1.9184178 -3.078333 -8.254847 -1.4955566 2.8986688 0.18805894 0.5559645 -2.1568794 -1.3853306 -11.490446 2.660319 2.3485372 2.3869445 0.89326924 1.1020939 -2.5597498 7.66869 3.9361649 -4.7303877 10.051172 2.5540094 3.6472437 4.8915234 1.3237851 -2.7627976 3.944676 -0.71622205 -3.54125 2.5727317 -8.991108 -6.7037497 -4.2394614 -5.2507896 2.0191023 10.707947 -5.8022943 2.5486293 -3.325303 -0.09745761 10.121759 1.4986198 -1.9299498 -2.294738 1.7830018 -5.147126 1.5207423 2.7329686 -0.63416666 3.695617 -6.871601 -2.0485249 -0.16163355 -1.9058058 -2.7164316 6.8525352 -1.2112565 -4.698329 6.299891 -0.36130697 7.284064 8.169662 -1.1433607 -6.7408414 -0.56546944 4.4587197 -5.119281 0.5453402 -7.1479344 0.83847857 -2.3530378 -3.657617 2.7044914 -6.6506395 -1.8568933 -1.6328901 3.9680073 1.7878658 4.3481407 1.9671804 0.07224274 3.3900924 8.869898 10.694252 -6.630875 5.8207316 6.5613575 4.26592 0.49061847 -8.055892 -9.655642 -5.445013 5.8663297 5.209054 -1.8263458 4.3222013 -2.0301626 2.7961087 -0.55320257 3.5817611 2.0124152 6.1559877 -2.9459064 5.075573 -1.6409259 1.0285016 2.0475934 2.3592398 2.615806	Amoscanate is an isothiocyanate that is phenyl isothiocyanate in which the hydrogen at the para- position has been replaced by a 4-nitroanilinyl group. It has a role as a schistosomicide drug. It is a C-nitro compound, an isothiocyanate and a secondary amino compound. It derives from a diphenylamine.
25201220	0.7626351 1.3928434 1.7873708 -4.539548 -0.2617222 -3.4348466 -0.67344487 2.9309907 -2.479204 2.0740347 3.983352 -3.5647206 0.4701369 -2.8571951 -1.5659933 -3.5323796 -1.8915222 0.09937833 -2.6742833 1.1721725 -5.3293123 -4.6424713 -3.048284 -4.830713 -0.5388067 3.1313686 2.8491154 1.180202 -1.6190677 -4.3487735 -0.71858644 -4.5239663 -0.3016627 3.8457553 2.4873643 2.34585 -0.3137277 3.4451416 1.0937597 5.086851 -2.1439536 -3.375826 -0.53199226 -0.31546578 -3.4703977 1.5490949 0.079658955 1.0803733 -2.0821939 3.3463984 4.5435185 0.5150516 2.5104918 2.6169722 2.4599109 -0.8659305 2.3964748 -0.80984455 -1.2464815 -0.351771 0.49416655 -1.7390431 2.282383 2.0573616 -1.075356 1.6301337 1.8618807 -0.50687516 1.135151 0.24168172 0.39881414 1.6685191 -3.405227 -0.04660713 -2.748949 -0.45744586 -2.2611828 -0.5860055 -0.10527013 2.6070302 -3.2787418 -3.1189063 -1.1690261 2.3514884 2.3064601 -2.1788461 0.50166464 2.969657 1.4169905 1.3922573 -0.16902734 2.3322766 -0.34091264 1.8262857 -1.7257359 1.2497551 1.0559248 -0.3405305 -0.9602259 0.19891432 1.2718472 1.165785 -2.335262 -1.4566253 -1.5088173 -0.5305103 -0.47184902 -1.5875477 -0.557001 2.9401274 -3.0463512 -1.7067639 -3.0763373 0.76086795 2.1276736 -0.722643 1.1823281 1.3248836 1.8836458 2.505879 3.6114583 -0.9089188 -2.4627388 -0.99918044 0.8897075 -3.5245874 4.518402 4.760888 0.18372378 1.4802467 4.797012 -0.21089813 -3.1002433 2.7738254 1.9201893 -0.06942515 0.49715096 -0.42643958 6.9524817 -0.1252682 -0.6078954 -0.7963582 1.3205656 4.5867047 4.006329 -4.4917316 0.37004197 3.095977 -2.1111512 1.1183841 0.13851854 1.0482744 -3.891298 -0.17237337 0.29047757 -0.54045343 4.026381 2.2446933 3.5368032 -0.985775 -5.341965 1.1769074 -1.5496585 -3.6741426 2.2126412 -4.1646047 3.3034415 2.360871 -4.7411857 2.1586843 0.1977523 3.1553373 0.25070402 -0.04179038 0.34494087 -1.5388261 5.0973606 3.372433 -2.8552175 -6.1677427 3.9629629 0.69530135 -2.5991695 1.9823743 2.117386 0.3857751 -2.3875134 0.98301905 1.1822821 3.2484007 3.2388878 5.5222764 -0.5083286 -1.3392212 -3.1852481 0.44431484 0.5402523 2.1073017 1.4078549 -0.2734893 -3.5234883 -0.66025776 1.1908444 3.0770907 -1.6242751 -1.2214321 1.8068252 1.4183711 1.5579875 2.6569805 -1.0804263 -0.071978755 0.48294902 -1.0683128 1.7902608 0.73819387 -3.9949524 -1.4093356 1.3332946 0.41887808 0.5332735 3.2993317 -2.5475292 1.4565881 -5.297482 0.29368848 -0.65739095 0.6830583 -3.2769074 2.1517172 -1.0602226 1.7034007 -3.5914657 -2.7193902 2.6748836 0.35098368 3.3086839 -0.65900856 0.40563273 0.9971405 2.5445635 0.77664626 -0.26437992 -1.2452519 1.2519516 -2.0984256 -0.09341875 0.71872586 -3.0536313 2.1609445 4.0749106 1.3784788 0.41817188 1.7927854 -1.3695152 -0.57810795 3.8669124 -3.3860552 1.2493241 -1.8037115 1.3413534 -2.5695696 -0.30728257 -0.54785424 1.5595375 1.4081053 1.7308426 0.9785907 5.4182777 -1.1455221 -1.4858762 0.16064736 3.1376617 2.8522909 3.6656065 -0.9317059 0.45719683 0.011783302 -0.90401447 -1.3796098 -2.3031569 0.25880077 -1.320349 -0.18968967 4.2878823 0.30208385 -0.033127114 0.2267496 2.6962652 -0.2608918 6.787047 0.8904037 2.519091 -1.966599 -0.26291835 -4.2876353 0.4440126 0.6514596 3.0925047 1.8204399	N(5)-ethyl-L-glutamine zwitterion is an amino acid zwitterion of N(5)-ethyl-L-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a tautomer of a N(5)-ethyl-L-glutamine.
21575212	3.4101162 10.780576 2.992541 -4.402823 -4.4131913 -16.681719 -5.1957192 -0.48548654 6.79296 6.6206326 6.9588103 -3.6068127 -4.349531 6.8259573 4.2268653 -3.4568298 11.409349 -2.535725 -20.52618 8.114673 -2.0169654 -14.798813 -10.486347 -2.628853 -8.2900305 0.07068524 0.91635704 11.50233 0.0517584 -9.576338 1.1127827 -4.172457 0.46611485 7.769447 12.866464 0.044785857 -0.9058771 10.310154 -0.17757027 -1.558424 -9.848676 9.395764 6.7132545 -6.002992 -3.215526 -3.178758 -0.22741276 3.0350256 -4.3944116 11.480272 11.381289 -4.9056554 6.899629 2.714388 7.630413 4.981735 -6.607703 6.2848177 -4.993295 0.044342622 8.232362 -6.779674 -2.169227 14.3393 -5.6897655 0.5023483 4.074822 2.1907275 2.5468094 -3.5790398 -3.716216 3.7554877 -11.206671 4.0782743 2.7856178 -2.675235 -11.4289255 13.847594 2.3174174 8.666414 -5.3878984 -5.394107 -2.409351 6.5873046 0.47186568 -5.6156635 6.974252 -0.9092631 12.187663 -3.1938617 2.6565163 -2.4941416 -2.8896053 4.1793723 -2.3952684 1.3476981 7.120225 2.4261727 -4.9734535 -4.254221 5.1164618 -5.783549 -11.6028805 -1.7091676 7.729165 5.538751 -0.06689809 -8.379676 -0.9380612 7.4611025 -4.287311 3.3490052 1.0816156 -2.5108507 16.75056 -7.3171883 -1.1113328 2.9056344 7.5149217 9.234625 3.7683582 1.3054163 -9.000539 -2.7662725 10.714853 -19.605804 12.541877 9.56968 -3.925693 10.204014 1.389428 3.9870403 -14.6523285 13.284976 20.09642 5.24423 2.0313706 -2.2693202 13.173021 12.796779 -5.002869 -0.8581222 0.4646111 3.0885086 15.615638 -13.054314 -8.630729 10.865426 -9.783589 0.24147052 5.132523 1.909301 -12.402505 4.379735 2.6567385 4.3250194 12.013546 7.9885373 14.0544815 -8.3852625 -13.173654 -0.22051823 -6.9732785 -4.5081525 -0.097235374 -1.7309821 26.80421 7.9552364 -14.73375 -2.6630332 6.8796263 8.989131 7.239285 -0.42094493 -3.6658642 -0.84866786 10.723971 9.574929 -6.1289597 -0.715463 -5.035724 1.515003 -13.523224 1.1380231 3.1228623 1.3739313 -5.5864 0.7962558 0.923202 -0.6267912 9.139311 4.0485926 1.6890222 0.28304437 2.9627457 1.0871223 10.463775 1.3430889 2.3685153 3.1510172 -1.1756325 -2.5605972 2.864263 13.483818 5.4599137 0.06350627 5.897322 0.4495548 5.516415 9.213985 0.7282692 -0.35150936 -5.408972 -8.269122 1.5486844 5.1346054 -2.7645252 -0.31979308 6.2706327 0.6253537 2.2392993 -5.249165 -5.6015234 5.234599 -7.661624 -6.237743 -3.553199 3.8168638 4.753576 5.5349884 3.6995614 6.0966544 3.3418171 -0.6335498 -1.9400538 1.7222098 5.548374 0.42992902 -10.987399 -9.696932 -1.5221988 -0.39205495 -6.6297646 1.4627867 0.51122445 -4.5482655 0.43415102 -1.4702538 -6.0264015 -2.4831114 3.9978743 4.3826685 -3.843906 1.3893408 1.9564636 8.144873 1.0618987 -8.888448 -0.99027705 0.29052263 -8.306354 -3.389444 -1.2813363 0.11214176 -1.6911626 -5.927099 1.0893677 2.1056547 5.8139896 -2.148671 2.290165 -2.5590608 0.10864776 9.538192 15.366363 6.6871057 -1.3171161 1.0297892 -0.2248084 3.378244 -7.432537 -5.8430276 -3.1603625 5.063591 5.51527 -6.1230555 -4.8539505 -3.7375534 11.353545 3.8164864 8.529047 -3.8671236 20.906197 0.21485826 1.0044782 -16.07104 1.9506942 -4.3710046 7.141117 9.446621	6'-O-acetylpaeoniflorin is a semisynthetic monoterpene glycoside obtained by acetylation of the 6'-position of the natural product paeoniflorin. It has a role as an anti-inflammatory agent and an anti-allergic agent. It is a beta-D-glucoside, a bridged compound, a cyclic acetal, a lactol, a monoterpene glycoside, a benzoate ester, an acetate ester, an O-acyl carbohydrate and a semisynthetic derivative. It derives from a paeoniflorin.
71728436	3.6648486 7.7200265 1.786794 -4.6393366 -1.9078783 -6.8902793 -5.343576 2.6325605 -6.3868823 5.673534 8.825178 -6.235552 1.7926667 1.6201475 0.45617792 -4.457463 3.0069287 3.9527059 -12.47843 2.7756553 -3.397109 -4.6433144 -2.4240534 -8.977236 -5.2375646 6.585223 2.458791 10.525447 -3.9297798 -6.8244295 0.10301158 -6.395738 -2.4768467 5.76924 12.244395 5.313927 -1.6098382 9.246543 -1.3808627 5.503947 -1.0933819 -6.55209 -0.05365659 -0.8355434 -8.285288 2.0103579 -0.86470056 2.1656883 -2.7769456 5.7110586 7.8686576 3.7024605 7.201783 5.945796 3.7392163 -4.0751066 0.20136626 0.78906924 -0.19906162 -3.4133775 1.1554651 -9.190082 -0.5054902 10.65506 2.6446896 -0.1604853 3.1906266 0.23746204 4.5468917 -8.720316 3.4548984 0.23532043 -5.232444 1.3461335 -1.3812933 1.6901615 -4.312622 7.3966 2.1301436 2.2597876 -5.0431232 -1.767528 1.726612 8.240489 2.5746303 -1.4038037 0.5298684 1.0375853 8.842183 -6.8814807 1.4706196 3.442141 5.7800384 -1.994432 -1.9967284 0.086485386 0.6314815 0.6084161 1.5729014 2.6248875 4.9496727 0.31142825 -6.3234515 -1.9610184 -5.22088 5.256331 -0.617112 1.0180871 3.7685626 6.936129 -4.7899666 1.5491052 -9.156425 -3.9837718 1.7906438 0.46396345 -5.7676907 5.151302 7.0995703 8.6269245 12.253967 1.1580762 -0.6171019 -0.029996485 7.1292663 -17.003368 9.260836 11.910037 -4.571897 8.104378 8.991728 -5.844575 -5.6160407 4.017421 9.406114 -3.3601325 3.964374 0.74252224 12.125614 4.1410165 -2.9159002 -0.12100883 2.318242 6.2230253 9.62044 -13.142549 -3.6849604 9.908535 -6.8451443 -0.41217825 -0.21857002 -0.4963437 -9.916689 1.8964202 -2.0021348 1.8208487 3.5228806 8.895052 13.148404 -3.3107307 -11.624747 4.788954 -2.471094 -5.681535 8.0089855 -0.34789917 5.496813 8.4936075 -4.0749984 5.3392406 0.63705635 7.673147 0.17310232 1.886297 -2.0296102 1.8297703 11.503337 5.2829556 -5.3791404 -6.40098 -0.026691884 2.4924884 -5.9575214 0.8484528 6.42305 1.8240165 -2.8098404 -1.8651979 4.8993893 6.741444 2.9085507 10.412124 -0.012840718 -0.43375605 1.2449104 5.439058 5.039966 4.3176084 5.051052 1.58631 -1.679657 1.2345021 2.8070192 2.9480681 3.6934054 -4.7321596 0.55527246 -3.8127642 2.0018568 -0.9629786 -2.0179365 0.6187273 4.545906 -8.41225 2.6648786 -1.8956064 -0.9568385 -6.254351 5.377728 -3.875877 -2.638185 6.293983 -4.832906 5.3884697 -15.094748 2.2718573 -7.244531 -0.6666969 -4.815195 5.4891853 2.7626977 1.4375228 -0.78808194 -4.4101543 3.4262528 -0.8182289 10.673321 -2.5222316 -7.636602 -5.890298 -1.8650341 -1.8675342 0.74359554 -2.4922585 2.96023 3.5208142 -0.69630724 -0.56819195 -4.4254026 8.226069 8.78473 2.0519516 -2.3098435 3.5189393 4.1012836 -2.4321995 8.679968 -4.406716 -8.468705 -5.148835 3.4416578 -5.104986 -2.1805298 -3.2504792 2.4625065 1.6955159 5.6549067 -3.6967564 8.680322 -2.5617893 -4.270401 -1.4335351 1.0551404 1.9818732 1.3914219 11.9970665 0.39469343 -0.3163274 5.919625 -3.1971526 -5.5443835 4.007686 -2.1443295 1.1771111 8.119833 4.614427 -1.1420835 -3.9923975 8.100115 5.9572167 6.3335595 1.2988302 7.4107866 -2.1344411 3.1827164 -4.7791014 1.7521025 0.260336 2.0704904 3.2771108	(13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid.
10770229	4.705661 10.940553 -2.7819653 -10.441264 -4.2517996 -8.480012 -5.892702 4.467952 -3.4197934 5.0780344 8.319258 -9.559555 3.040909 6.6106997 1.1207584 -4.7907825 5.477504 2.7982082 -17.91098 3.9124384 -5.575194 -12.343783 -5.6451283 -12.14842 -8.9871645 3.6866598 2.495581 15.058942 -5.019871 -8.707755 2.579677 -4.2008004 1.8784889 9.592053 13.850602 7.4370513 -4.301314 10.403152 -3.8938556 3.9929473 -2.4635496 -2.9956284 0.73818713 -6.2820683 -7.661049 0.07324426 2.6130316 0.33073986 -2.7268026 7.174782 11.283736 -1.2659165 7.652235 8.044479 3.9493747 -0.7272187 0.9442344 1.0281583 -1.8378294 -5.9754395 0.8192681 -9.697062 1.3600211 16.686314 -3.1922069 2.2789571 4.795515 5.8078957 1.9968083 -4.2935596 0.8693998 6.1460166 -12.433865 -0.81599116 -3.4876897 -2.0957065 -11.567026 11.649341 8.019599 8.577895 -8.64554 -5.644163 0.0472878 11.414665 3.0967345 -3.7196572 2.6904812 0.16237748 18.644566 -8.533897 -2.595316 0.22036159 1.7365228 3.0819285 -4.046067 4.7940617 3.6616855 0.0336602 -1.6451236 3.4066265 7.62466 -6.7734737 -11.0638275 -5.059773 2.997785 2.3981595 -3.0144572 -3.7199173 0.33562255 11.618112 -8.119709 -1.241695 -10.629764 -2.6723428 7.047694 -3.8796186 -1.7123928 5.131084 5.4465404 14.730581 11.2798 -0.99891824 -7.697989 0.139491 10.538829 -21.440502 18.127796 11.609499 -3.3708344 9.470444 10.3448515 -4.5828495 -13.681988 8.653027 16.992147 -0.5780909 3.5863922 0.4618255 17.501589 9.329383 -4.6510158 -0.66412216 -0.7057742 8.013128 12.582988 -17.935923 -7.4074454 12.932367 -12.588961 -0.6997342 2.8380659 -0.37774557 -15.873906 5.1458793 -2.4493227 -2.3145916 10.536901 10.129483 14.2157955 -11.582683 -11.887636 3.4242554 -9.380348 -9.444908 5.5529714 -3.8243363 15.94261 12.404969 -7.58398 0.31241035 0.60874945 11.720317 3.7765205 -0.81171286 -3.2817686 -3.923478 13.154731 8.7615 -10.511559 -6.143837 0.36250806 -0.47071746 -11.505457 0.29644504 9.765842 0.8460853 -5.9967175 3.5671988 1.9955076 3.8136513 11.081909 11.200154 1.9307213 -4.3379545 0.07900536 -0.36307615 7.992886 3.0742981 2.538506 1.7438557 -0.7928231 -3.1260886 5.495267 8.910537 2.1832066 -3.1160774 4.422237 -2.5260513 4.173578 3.0272994 1.7215036 2.5723865 3.4930844 -6.029002 5.786856 3.8981278 -2.8754723 -0.5068883 4.053795 -0.84791213 2.1788862 -0.6816993 -8.220535 1.8569975 -15.922628 -0.7439761 -2.3313673 -1.0133971 -3.3552089 2.248657 2.2785947 4.9910293 -2.7685747 -4.8369975 1.9933034 0.40542418 5.9233546 -0.7211993 -5.934013 -5.5258365 0.10405323 -5.07103 -3.886558 -2.4282098 3.2003415 1.0306733 1.5343771 -0.7739065 -5.528204 4.0929365 9.845904 2.810216 -0.018725704 4.233862 -1.1179562 -0.26657706 10.121216 -7.964355 -2.2682297 -6.2191963 -2.7776787 -9.7264385 -6.435275 1.4890256 0.33263966 1.5674503 4.114364 0.1980025 8.232651 -3.2912412 -1.4073638 -2.524548 2.5675125 7.0438375 8.95951 6.7665267 0.23104782 2.2187471 1.4035248 -2.3325994 -11.8706 -0.3476292 -4.54545 4.7303743 8.118538 -2.7339644 -3.598193 -0.46413624 10.758423 3.8871458 9.334887 -1.8212165 14.824018 -2.2682989 0.472336 -15.377473 3.3483856 0.2955278 5.215835 5.6722264	Thiomarinol G is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a marine metabolite. It is an organosulfur heterocyclic compound, a lactam, an enoate ester, a cyclic ether and a triol.
132472321	6.2858033 14.922724 0.99631494 -10.293879 -4.016317 -13.136372 -9.147002 4.7629437 -14.952448 10.114748 16.543064 -11.0129 7.7257133 4.0848255 3.3071747 -8.8072605 6.9815016 5.023308 -22.735168 9.823344 -6.6575646 -9.00963 -4.243889 -13.284825 -9.963214 7.317802 10.653998 15.393494 -8.535059 -12.833795 -2.1147888 -5.8942657 -4.599645 10.375251 18.196184 12.29935 0.38272548 8.16682 1.5695198 9.092466 0.20151736 -5.936732 -0.70630133 1.4220651 -13.096399 6.188409 -0.0112119615 1.9064035 -6.290895 3.4538085 11.884136 8.693054 5.3467236 8.684214 1.7951912 -4.128824 -1.0918734 3.1260407 2.346396 -9.230524 0.42344433 -11.112157 2.419245 13.267043 -1.6352968 2.4710095 6.836527 1.7753258 4.0273857 -10.096402 10.879418 3.7588239 -10.096316 -0.29484642 -4.1717515 3.3820684 -9.799121 7.696828 3.69161 7.939313 -7.948497 -0.21359433 1.7405847 15.427238 4.253639 -4.9675894 -5.633063 -0.2353228 12.780671 -5.6974325 3.3282447 2.0720716 8.254945 1.4334629 -2.4708607 4.133462 -2.1046233 -0.76959604 -5.030875 3.1436102 7.9724727 0.881505 -8.587327 -5.234359 -4.9726496 4.081821 -6.0974746 4.638824 2.7871249 7.3137836 -7.386712 -5.0592265 -16.68642 -7.7445292 -2.0209365 -0.33141834 -9.507614 11.470402 6.4430876 14.097742 13.237672 -1.455286 2.8844273 3.067872 11.030212 -20.549633 15.213645 16.30891 -7.7407355 9.044495 13.977265 -3.1048622 -7.0499325 4.89934 12.394505 -10.010498 -0.36200842 -0.026671778 19.960203 4.665195 -1.1321162 -0.34760872 7.0486813 10.147993 14.343348 -20.815454 -5.9558816 11.026008 -9.758573 -2.9603224 -1.7824278 -4.285658 -14.142208 6.301863 2.201995 -2.7200618 0.24048337 13.09903 16.717567 -4.721399 -15.521028 10.347512 0.68281376 -8.022962 10.546777 -3.2310872 9.866396 12.617346 -3.5247614 4.810909 -5.5717115 13.268019 0.511858 3.262727 -3.9339676 4.210489 20.892092 7.3681445 -8.17292 -9.33203 6.2031403 0.36826587 -13.3091 -0.21688846 9.720944 6.446242 -9.094243 -3.9888175 5.444926 8.49109 8.326949 14.942757 4.172995 -8.949444 4.824551 9.501908 11.331934 3.0959778 8.89685 -0.032308772 1.8751609 2.22988 1.796668 -0.5651054 3.2622154 -5.0769625 3.3378851 -8.053215 9.809647 -3.625582 2.1599305 6.280241 9.493517 -7.103853 8.42677 -2.1336608 -1.6951525 -7.8862257 8.659746 -3.3161762 -2.5369327 12.9882765 -6.411647 6.4527845 -19.154615 5.9487534 -11.026567 1.5077037 -7.3990884 9.656747 5.2249303 5.1916237 -1.1564766 -6.858642 6.469482 -3.5921295 6.6614165 -6.5632014 -9.202328 -13.617624 -3.4622412 -2.2664936 1.1316478 -7.4714313 1.7629218 5.210473 -6.174269 -2.1500943 -8.38998 11.343049 13.559098 5.634702 0.07997058 4.965609 1.3357016 -7.523618 15.75621 -1.7565936 -9.8350725 -6.2238483 7.6837945 -10.978309 -6.250904 -5.2019877 1.7414294 6.0021796 17.278084 0.27521116 13.267081 -4.7641993 -5.812362 -1.7720135 1.6382897 4.164239 4.504679 12.423714 -1.1860874 4.87347 5.3703303 -6.131338 -12.134076 9.914234 -3.7512414 6.183244 12.084312 7.145843 -0.32669407 0.10632944 12.457939 7.286529 12.469126 1.225955 6.728165 -4.5834785 0.25205404 -3.7696722 -0.17068872 5.4155927 7.2162094 3.2165275	(8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid is a docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a dicarboxylic acid, a dipeptide, a docosanoid, an organic sulfide and a secondary allylic alcohol. It is a conjugate acid of an (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-).
86583467	-0.14203387 2.4888666 -0.34553224 -6.7954726 -3.3468585 -3.0519717 -2.7763832 2.2767344 -2.690505 5.7748966 4.8720574 -4.109264 3.6062524 2.1813502 2.5987625 -4.1413193 3.313418 0.51044554 -8.809316 -3.554154 0.7126129 -3.7901921 -3.187442 -6.7346215 -2.9445336 -0.63521254 2.4459174 11.311662 -3.473581 -4.448379 -0.7929934 -0.80686027 1.6099806 1.3915964 7.2145534 3.8616269 -1.133711 3.7141333 0.35833645 0.2309964 3.252922 -2.8919 0.3367133 -4.5103736 -4.706714 2.566169 -0.19363415 2.3639445 -0.37034976 4.2455325 4.282789 -2.2840593 5.4831066 5.065699 3.1723232 -1.9019389 -2.3517787 -0.9712603 -0.61614347 -4.9174747 3.039681 -4.5646167 0.54322577 7.0211005 -2.8178134 2.3106546 1.7149267 -2.4955266 4.596858 -0.24483371 3.3202245 2.9630234 -6.431759 1.3478652 -2.3052735 0.09343897 -4.088347 2.7860126 1.9715455 -3.6635246 -3.9184325 -0.16127837 -2.0842967 2.7963684 1.9898483 0.11675694 1.64472 -1.6028049 5.3950734 -1.4665852 -0.42967498 1.9971113 6.096186 0.67883515 0.62145436 -0.047599256 3.0938137 0.9983954 1.5423436 -0.9204198 2.4895382 -0.56223017 -5.583766 -3.2802756 -3.12454 3.2815557 -0.9573744 0.25376132 3.868894 3.2557573 -1.9191412 1.7577121 -6.386339 -2.1957116 -0.6575534 -3.8091586 -3.9551623 2.7655838 3.651756 8.46618 5.969199 1.4645455 4.9631224 3.1112895 0.9328377 -9.697354 5.7185016 6.2093663 -1.3270266 5.9541526 3.1261144 -0.97339445 -6.721651 4.4935446 6.8442955 -0.4227519 -0.3363402 2.2268786 13.47143 6.1334534 -5.928041 0.653972 -0.030007511 4.6550884 5.122525 -16.029037 -2.9936476 3.0849679 -9.275733 2.1539688 -3.3079457 -0.14013892 -10.309418 4.3627677 2.8942363 -1.0011703 5.120153 8.608142 11.337666 -3.9387026 -9.784748 2.52368 -1.7134057 -6.5721307 1.7488723 -0.35142556 2.9296958 6.6000094 -4.8961425 2.0751178 2.5474353 7.191793 -0.31034568 1.7917346 -4.5275183 -2.0152948 8.053717 6.9627247 -4.225962 -3.7833533 -0.81168795 -0.3447798 -5.914859 -0.2868702 5.47013 1.2856421 -2.220743 0.58054197 0.18375055 1.4319084 0.8042112 8.60892 2.99805 -2.0965428 0.713658 2.0612395 5.491388 0.25125584 1.8541026 3.581837 0.11653215 0.6001277 3.4559698 4.1406646 -0.48408338 -2.0098739 1.8912082 -2.9744055 1.9722538 0.9538959 -3.6391163 2.6073463 0.22991991 -6.7644157 2.9261513 -1.9795117 1.8528906 -0.29926178 5.987067 -1.6821058 0.19804308 6.4203825 -4.8205833 3.5677423 -8.410342 3.897173 -2.8676448 2.384076 -0.25648928 1.9100667 1.0369487 1.1454582 -2.9769711 -3.5097928 1.8850596 0.35514665 2.252461 -3.4448152 -4.2323947 -5.6941895 -1.5091705 1.9754587 -0.55721784 -2.4986942 -0.739449 2.820798 -0.8232609 0.28601784 -2.6006012 6.214103 2.9003375 -0.022873998 0.19894238 0.6931727 2.0288997 -3.1193185 3.3872375 -4.741941 -2.8284128 -1.8333822 -2.268677 -8.273644 -2.4881399 0.12846228 0.4454463 4.4609184 3.8445308 2.62071 3.2968335 -2.5808706 -3.4631205 -1.2147803 1.9558003 2.4300895 1.3338563 6.3997655 -0.7322112 0.14886451 2.8965392 0.19728345 -7.466963 7.173545 -4.6813006 -1.6322641 5.0163083 -1.6290624 -1.5562137 -0.73087233 7.9516554 5.9648743 5.4260464 2.253663 4.93616 2.052207 -0.113779575 -5.301306 1.4943627 2.7601635 3.3602808 2.1756425	(2E,6E,10E)-omega-hydroxyfarnesol is a farnesane sesquiterpenoid obtained by hydroxylation of one of the terminal methyl groups of farnesol. It has a role as a mammalian metabolite. It is a farnesane sesquiterpenoid, a glycol and a polyprenol. It derives from a (2-trans,6-trans)-farnesol.
86289388	8.923794 10.72442 -0.9238324 -14.5482645 -14.45266 -10.259247 -7.3060737 12.175198 -2.370055 13.762252 11.141535 -17.488825 3.9117212 7.537041 -1.3120619 -19.563528 12.664144 0.77221787 -17.254452 2.1006005 -11.591054 -23.143969 -15.2119875 -14.169564 -6.624431 13.327976 5.1598363 20.790236 -8.366652 -24.339916 -13.798094 -13.491391 3.621105 16.859882 9.508485 6.7009606 -1.8880262 20.370052 -1.2708333 19.317892 -10.988993 -6.416892 13.061682 -13.702615 -15.124945 5.8397517 2.5611892 -5.3981085 -9.779836 1.3157502 16.977123 -7.202872 14.422558 20.392952 8.839164 12.091759 6.0286536 -8.284207 -6.957549 -0.919498 13.456533 -10.516624 -7.445489 14.155461 -6.8826513 -2.9945908 8.977653 8.857108 6.047096 -3.9038372 6.0748234 6.723407 -23.36328 -10.452138 -6.6718106 -7.1310334 -5.029938 5.4695673 8.682947 15.063492 -0.79806155 -19.003426 -3.903692 10.083495 4.4800787 -0.44131383 -0.6271981 11.880243 3.5762928 -5.771299 -7.0121584 9.834538 0.6194758 -0.93985087 -7.9901676 12.729871 6.735375 -0.39330342 -8.281549 -3.723147 7.996743 -20.81684 -16.74783 -9.999381 -7.5109215 2.2623413 2.4389482 -17.409801 0.24520144 15.70289 -7.0000796 6.0481687 -17.065813 -6.25312 10.3505 -0.92795193 12.180267 -11.441024 6.212081 18.790112 17.047789 -7.465918 -10.651049 -5.778449 4.6679764 -20.639566 17.822588 9.50579 3.4765842 13.596197 15.116351 -10.488132 -15.670767 0.45482498 22.55657 9.486479 6.295797 3.8816612 37.47865 13.3952265 -10.018177 -1.2022593 -4.387861 15.623958 11.574916 -25.140295 -9.219134 10.739871 -8.337707 5.3093586 0.6184819 0.111365676 -31.635773 -6.2501426 -2.28573 -1.6767689 20.789585 15.086164 16.099459 -10.065186 -20.42089 10.951557 -7.4267077 -15.691459 -0.024052035 -16.653934 15.147092 11.098522 -13.287412 6.929716 -0.088577 5.9071336 6.5549517 3.410687 0.15692039 -8.2540245 10.778489 14.98 0.55535936 -7.1469383 14.441806 -2.0190394 -15.469707 -3.2196038 11.862509 -4.9305367 -24.040745 20.83486 4.271887 11.879748 28.009333 23.964443 -0.5437017 -4.056087 -10.520089 2.6887853 14.239789 4.384494 4.802714 -7.40363 -15.937644 -6.604279 8.999389 21.89019 -9.637142 -2.3864322 12.133987 0.32352582 10.613824 12.937273 -3.0056903 12.605272 5.71739 -11.801269 20.836815 -7.4503574 -14.055207 -9.352331 8.241085 10.358842 8.9574375 -7.786544 -15.399576 11.256026 -26.55829 -7.3594503 11.80247 -1.963377 -4.9265575 -6.0786805 2.0931566 9.270599 -6.830819 -20.48323 11.0616865 5.3143306 20.607841 -7.282718 2.15309 -5.7988114 11.906942 0.4596255 -17.444283 0.4904968 -1.1838946 -17.277092 6.4584346 14.737082 -5.9136057 -4.317393 22.049816 6.777256 -9.493718 4.689333 -2.22459 6.4386578 20.978523 -8.165875 1.4245808 -20.560923 5.0673933 -19.262798 -5.5703263 5.8410406 -7.2679486 8.152 0.5689438 -3.660833 10.329314 -8.907561 -9.009472 10.796219 21.693115 29.024366 11.712562 -3.070652 6.114571 6.9003844 -16.067272 -12.629345 -17.839373 -3.7871814 -6.933024 -8.600279 13.108038 -7.866587 -2.5296004 1.477512 17.263016 -5.261889 30.361992 3.2737901 20.357616 -0.7588568 -4.427004 -20.06903 7.290609 3.400184 19.59891 14.406985	Precorrin-5(7-) is a precorrin carboxylic acid anion that is a heptaanionic form of precorrin-5. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a precorrin-5. It is a conjugate acid of a precorrin-5(8-).
44575943	4.269625 8.026688 -1.7690041 -4.8181787 -7.534306 -16.24631 -5.451573 -1.0298254 7.0890265 12.553146 4.35269 -8.996332 -5.5495048 15.792256 4.5944767 0.70372134 12.370218 -8.547581 -21.37253 11.252013 -11.496979 -17.705048 -14.598089 -4.707181 -14.950858 2.7226424 2.3323765 20.745678 0.17572507 -9.03127 3.0718887 -0.49455032 -3.194367 10.159653 21.595047 -0.0006380081 -5.1602497 9.88643 -6.090225 1.1822813 -9.690625 4.241627 9.792463 -2.1490285 -3.0197208 -5.9773426 2.4384165 1.1267526 -1.304669 17.747557 11.142781 -7.4153953 11.829475 -1.0251225 12.206613 5.6189184 -1.4221747 10.512322 -3.368767 -0.43531084 7.0764346 -12.291071 -2.8587546 16.954893 -7.679849 -0.33684886 5.732216 7.048859 3.5006437 -8.513981 -4.3465786 8.266597 -14.399538 1.3170675 3.2290323 -9.487643 -15.164885 15.434542 4.741656 8.944172 -10.4055805 -3.0830784 -3.0548034 10.996154 5.9573584 -9.857209 9.1045065 -3.0883322 18.622473 -6.6461706 1.3515733 -0.57682955 -2.7617645 4.6057425 -4.454777 4.0004478 3.5985856 3.3878007 -3.0643153 -4.61189 6.5531883 -10.671178 -14.924962 -0.13327566 8.386034 5.9404793 -9.921505 -8.817356 -5.4181757 10.293015 -12.1247015 2.928471 3.2509072 -0.5820836 12.085667 -10.63653 -1.2603456 4.5752926 11.210155 11.3067875 8.2824135 4.779354 -7.300266 -4.68265 9.582633 -22.828188 19.55375 10.106216 -11.378035 10.576156 7.3806214 2.419263 -17.965408 10.840818 18.117651 4.6372333 5.8659697 3.145689 17.90793 13.874568 -12.584951 0.44183433 -0.19045395 6.6105986 12.382004 -13.008399 -9.2718935 11.914193 -12.718585 2.2625194 -0.30147356 -1.3083358 -13.832219 5.5564594 6.5550556 -1.1591363 14.433823 10.931605 16.709112 -6.691664 -17.686659 4.3119903 -8.955125 -6.5755463 -10.207981 -2.41217 21.470459 8.513751 -13.458372 -1.7477422 4.055645 12.96742 2.900478 4.7890077 -4.742331 -4.651489 8.006437 17.344576 -6.016929 -1.8816285 -4.9614286 7.7532496 -12.53389 -0.33554918 6.2348804 -2.561365 -4.388562 -2.4475267 4.748811 5.5560403 10.751044 12.335131 5.99177 -3.7946503 4.435151 2.7177956 9.48187 2.349472 4.5642457 6.7225056 2.9349723 -0.56313884 10.266272 14.875031 5.8996825 4.228586 3.5098467 -0.0711395 3.578387 9.70402 1.5431733 -4.3656163 -10.631307 -9.01342 -2.2927594 7.9381194 0.11437345 -3.9441452 3.7191691 -2.310269 1.9054202 -4.8453326 -5.49565 6.6315684 -6.259093 -10.509546 -10.144426 5.301191 0.9563292 9.755021 3.6009803 2.7633355 5.539727 -2.8756263 3.0517523 4.0836687 10.912007 -0.44540727 -7.8945203 -12.28586 -8.701264 0.6600343 -2.4472868 0.89153683 0.12739517 0.982453 -1.1993682 1.4219965 -4.4450235 -8.48213 5.298389 3.9359846 -7.097664 5.450095 4.4694505 10.035454 5.973806 -11.360473 -0.86142075 7.5352707 -9.916925 0.27683496 -3.862726 -2.0337925 -4.923508 -2.811314 4.7888145 -0.86842525 9.840065 -2.3530214 -2.7947178 -3.994529 -3.4364033 7.6233687 14.97832 2.9072504 -1.4300644 -4.027961 2.2114697 -4.551028 -11.972021 -4.169891 0.59425277 3.291085 6.0748696 -12.104252 -14.229441 -5.2950897 15.493457 6.3501363 5.8210216 -3.4757776 21.906406 -3.0646794 -4.4319615 -21.437778 0.23222572 -5.148511 4.8519273 7.3398223	Sinularia glycoside is a steroid saponin that is 3,7,16-trihydroxyergosta-5,24(28)-diene substituted by a 4-O-acetyl-6-deoxy-alpha-L-galactopyranosyl residue at position 3 via a glycosidic linkage (the 3beta,7beta,16beta stereoisomer). Isolated from Sinularia crispa, it exhibits spermatostatic activity. It has a role as a metabolite. It is a steroid saponin, an acetate ester, an ergostanoid, a monosaccharide derivative, a secondary alcohol, a 16beta-hydroxy steroid and a 7beta-hydroxy steroid.
71296130	-2.1998196 3.7374947 -4.6784773 -2.46073 -4.10383 -6.76862 -5.450581 0.73256075 0.6070229 5.0507846 7.331202 -7.092705 2.544704 13.688029 7.756223 0.18760179 6.4394693 -0.8338525 -14.513776 4.535838 -2.3400311 -7.7836823 -4.2431245 -6.7824264 -2.89733 -1.6681291 -0.59783053 12.524414 -0.65771496 -2.5535362 1.4804711 -1.9520181 4.762156 5.1391616 5.687285 2.9994814 0.9478365 2.1402037 0.15782812 -2.917201 -1.365201 2.497906 2.052961 -6.7252564 0.9749379 -5.76893 6.0801287 -4.490513 0.34995854 8.541781 7.7182336 -4.1933084 5.92087 5.3527093 2.6458983 2.8302639 -6.8434954 -2.9443622 -3.892702 -2.1111102 -0.64875007 -3.8394377 -3.7348156 7.23269 -2.428222 -1.5456066 3.388739 3.2200148 1.2969725 2.0846128 2.015585 1.3657987 -4.7124157 1.7171099 -0.65439665 -4.765553 -9.4964285 10.367415 7.7171936 4.418421 -2.3904986 -3.6446636 0.4517688 1.5731636 0.97162914 -2.9453259 1.5182065 -5.2655406 11.248204 -4.092025 -1.8562349 -3.482445 2.9471817 0.20020278 -1.5015548 2.4550653 3.8850696 0.37325552 -2.6550348 -3.341363 3.333308 -8.60449 -10.615444 -3.0610437 6.71873 3.0741158 -0.1430671 -4.953998 1.0215981 0.7452165 -4.1560264 -0.8148118 -4.4078646 -2.6777632 6.9031053 -5.8657465 -0.10471725 -0.092356354 5.385828 7.201573 4.3432617 0.9589406 -2.838305 -1.906472 7.801543 -11.4414835 8.052039 6.31359 -5.724143 4.809906 3.8557167 1.5567236 -11.156284 2.6955254 12.707283 5.3052278 1.0839643 -0.55528504 8.598723 9.600595 -4.233692 -0.801176 -2.4958432 5.595879 8.751982 -10.365353 -2.598564 2.2382278 -9.530184 1.5904279 4.400976 -2.361229 -15.527268 4.5165396 -1.1148144 1.7009456 9.392606 4.148992 3.4960213 -8.081278 -7.346135 2.2671633 -2.527247 -4.025195 4.6382165 -3.436953 11.778384 7.2837195 -6.6728687 -4.79354 1.4471523 4.584246 5.988171 -0.5718983 -0.8802293 -3.173992 5.615184 4.979599 -3.9263606 3.3957872 1.546848 -0.65512204 -10.836107 -4.423546 4.391405 -3.436652 -5.5280995 1.8492062 0.5080885 1.3589941 4.2055683 2.193692 2.7463417 0.37600672 -2.7737179 1.512048 5.669422 -3.5888064 1.1778128 1.1366904 2.1927571 -6.7400827 3.640431 5.995108 0.6370713 -0.5888362 0.5762529 -4.309815 3.8729944 2.6395974 -2.1425686 5.37325 1.0433738 -3.9557686 3.1927814 2.8712733 0.65279114 3.082552 0.8297504 -2.8053918 3.6494665 -7.210806 -4.6901712 2.7158685 -7.9146924 -2.9907339 3.261961 -1.8543296 0.85183835 -3.9441621 4.511684 6.915542 2.9635284 -2.787437 -0.5206498 1.3025372 -1.9743108 -0.05733033 -2.8608713 -5.0897846 -2.0361714 -4.495564 -4.785735 -0.51365864 0.51494807 -1.1401452 3.286676 -0.12650283 -3.128379 -0.35205305 1.9635239 5.3154683 1.2400448 3.1541889 -1.2316095 -0.7049111 3.4517322 -8.8260975 -0.06224647 -2.191746 -4.281881 -5.679085 -6.1285257 1.9431068 -7.4213786 -0.28318417 1.2892556 2.4630504 2.3532813 4.343207 1.5075022 -3.0634704 0.37309837 9.306927 7.924327 -1.6647087 4.381549 6.0409093 3.5557823 -0.53089255 -11.475126 -3.2188206 -6.062378 5.8212876 6.297112 -7.5333147 -0.88882554 0.3271855 7.934281 3.1388116 1.2967696 0.3233541 10.077425 -0.19102168 1.4484382 -6.9175873 4.1135015 -3.0075696 1.4294649 4.97099	Sophoraisoflavanone A is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy substituent at position 2' and a prenyl group at position 3'. It has a role as an antimicrobial agent, a cyclooxygenase 1 inhibitor and a metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone.
10909020	-3.5793326 16.016645 9.568996 -0.13864566 1.7004573 -40.86523 3.9843554 -1.1588703 25.334593 7.9085455 -2.4687376 -11.299127 -20.700453 17.032085 10.942338 -5.961075 10.909233 -16.324095 -49.565754 23.24518 -11.187586 -27.906034 -21.880037 -9.817436 -19.412832 5.287972 3.5176897 11.567858 3.5028462 -10.021744 4.2860727 -2.5829475 6.45645 17.248615 35.757202 -1.8195815 -10.499449 19.868464 4.123599 -0.7255742 -24.149807 6.0403514 -4.704709 2.7493076 -5.2641397 1.4541204 -2.134942 14.446431 -1.8456795 42.143665 13.272329 -6.190316 19.634867 1.1196481 29.443237 1.019705 -8.600821 18.293034 -7.9693513 -4.0884943 7.436291 -15.408895 0.2888881 11.27406 -10.6920395 -2.275504 6.811563 9.093865 -3.1374643 -16.69582 1.1587985 9.656954 -16.13191 9.772741 1.7803692 -13.381076 -31.834047 24.081799 -3.3953886 3.9651268 -14.894235 -14.16037 -9.782211 4.6543217 9.604906 -2.3480983 19.513535 5.5758786 14.39642 -7.729092 -0.94600904 -2.2345765 -1.6217878 3.584344 -1.7879041 -11.837473 16.1255 7.4827476 0.18665762 -7.1573386 18.394812 -1.0939485 -27.340586 -0.3176492 19.654585 9.803211 0.14201596 5.344123 4.0739374 6.9245486 -13.446246 13.627009 11.211838 -5.562849 29.71973 -19.345886 -10.01785 8.663104 21.246355 15.985677 20.195917 6.8522425 -25.213314 -7.0433555 10.97332 -39.37356 29.915457 15.036948 -25.422657 14.9709635 -1.1713576 6.8640594 -21.445194 30.646765 43.492382 10.3700695 12.354814 -6.77354 27.685347 26.82292 -18.297287 1.0102473 9.511317 7.331698 44.440403 -12.174671 -16.712698 31.15321 -25.471647 5.77276 20.066284 8.41281 -18.515118 6.315615 -1.314381 13.933428 36.973488 19.963919 38.156055 -8.280468 -34.875324 2.6728737 -15.992364 -0.67136896 11.739895 -4.6671104 57.898567 13.359343 -19.245779 -0.7714932 15.531513 21.936977 16.175684 -6.622071 -6.4052315 3.1369128 23.243668 22.432444 -4.92384 -1.7514408 -22.92288 5.0699677 -19.673111 -0.6595064 2.234012 -8.616902 8.986564 -18.086418 6.4905653 -3.0962596 12.26635 10.851041 3.659345 14.701581 1.1069077 16.344606 2.7136369 1.7409477 3.589404 4.416004 4.091142 -1.8816026 11.372353 26.241095 12.11131 -2.1331685 -7.0354686 1.2385685 -0.8164807 17.475647 4.57042 -4.533339 -17.095064 -8.581543 -11.538245 15.808207 -3.652025 1.5618281 9.942378 -14.656592 -5.758679 -5.2846875 1.0883982 19.340105 -7.2631097 -21.163458 -19.590446 4.487969 11.361628 7.7224636 1.5898905 5.191374 7.666159 5.17433 -6.064842 1.6505257 23.965998 -1.2521406 -27.445976 -11.988222 -8.582384 -5.0263314 -1.9478786 -2.8442762 17.834465 6.1466737 2.372526 -14.467693 -4.46986 -4.1683774 6.147617 6.376085 -14.417833 11.071314 15.764844 17.803179 -0.96929413 -30.541758 -14.637106 8.172403 -16.15385 -12.77583 6.578347 -1.0427684 4.0832334 -9.357057 15.143406 9.339251 18.381294 -2.6368039 2.2169392 2.2294085 0.6488847 0.62056077 31.802063 30.250742 -1.6231453 -14.210225 14.08347 12.355313 3.6061833 -7.860635 2.7232728 -0.72921175 20.18064 -17.88175 -12.754829 -9.63779 24.723143 7.7549853 6.6150403 -10.183179 34.775177 -1.8000824 9.63164 -27.643152 -3.8146644 -8.256328 16.34866 7.3147717	[3)-beta-D-Glcp-(1->]5 is a (1->3)-beta-D-glucan consisting of five D-glucosyl residues linked in a linear sequence. It has a role as an epitope.
134	-0.2850456 -0.2086027 -0.7527517 -1.2395618 2.6985564 -1.9541167 0.024790987 0.8188514 -1.9106283 0.95315856 1.9848663 -3.2644353 0.73088276 3.4316006 0.30887866 -2.3438234 -1.058431 -0.22204226 -5.8920145 1.1221427 -0.33111843 -3.6838772 -0.8115157 -1.8290339 -1.9352564 2.7307076 -0.4337709 3.5500822 -1.1179355 -4.1158996 -0.97145563 -2.271056 0.32391724 1.8778945 1.5552601 3.4841664 -1.1877728 5.899431 0.9864093 3.117973 -1.6733649 -0.9394853 -1.5230108 -0.17549689 -4.7974706 1.6725392 1.7333494 -0.7794082 0.4149114 0.05967479 1.8706061 -0.83938 2.991678 0.08318728 2.6517136 -1.4753488 0.5549232 -0.048169784 -0.19297105 -2.3564167 0.7294889 -3.268066 2.1598456 2.7733715 -0.725342 1.4740846 0.43481067 -0.13797992 1.1481491 -2.639939 0.29555807 1.3882092 -1.7924376 1.5235521 0.94397134 0.31370342 -3.2372658 0.6825095 0.78879523 2.696249 -0.9797718 -0.5260271 -0.6430843 2.43386 0.4175492 -0.8252377 0.9677915 1.1949666 2.8731332 -0.035054296 -2.0852807 1.3414149 2.6515484 -0.13670245 -0.8754709 1.5791651 1.5564761 0.60999423 0.43766144 1.390837 0.73753387 -0.02544716 -0.1611857 -0.41544285 -3.9962485 1.2536914 -1.0700555 -2.1215146 2.2872694 3.5572712 -2.8736768 0.24045417 -4.2566056 -1.4351171 1.8676877 3.2947416 0.8120905 2.399059 0.19903752 2.3702896 3.162015 -0.21419132 -1.8214393 0.3494902 0.039333664 -7.79639 3.971251 4.932201 -0.50430924 2.5088193 2.3599248 -2.2944114 -1.8731419 0.0027691424 1.438431 1.6952958 1.2316706 0.21606064 6.2595463 0.51757336 -2.539616 1.8588679 1.1434934 1.5583963 4.835051 -4.3943343 -0.65948 3.003041 -2.6927218 0.36804765 1.4871256 -1.2002959 -6.1901317 1.2083488 -1.6948974 2.045529 0.8627068 2.8955235 5.707129 -0.48059338 -2.6240754 3.7779973 -1.7257439 -2.7019129 2.86131 -1.4606965 1.4571829 4.4294124 -0.104539484 2.613208 3.2930188 4.2517715 1.2149801 2.5922303 0.36020386 0.67534524 7.309953 1.4570701 -3.6262388 -3.3475876 1.770815 0.122712836 -2.962995 -3.4062927 3.5097778 1.2704235 -4.8973904 1.6076542 -0.46669307 2.1561098 5.2716765 4.639255 -0.07709826 -1.9211162 0.18827902 0.017023757 0.28647488 2.958809 1.8565655 0.15881938 -1.9972057 -0.35909072 0.07110816 -0.2479726 1.3056788 -0.50309134 0.8879375 -0.61532164 2.014225 0.78345346 -0.9802749 0.9945016 -0.017817728 -1.9130479 0.4242612 0.29706305 -1.723439 0.9825102 3.3325534 -1.1283045 -0.5231906 2.787091 -2.1664388 0.6810998 -3.93841 -1.4073422 -1.9157358 0.99186945 0.22491217 1.064905 2.744032 1.4265791 -1.7572658 -2.4246137 1.810752 0.6802634 2.4992943 -0.2424947 -2.947675 -0.41065383 -1.2805434 0.46284243 0.56773984 -0.33169225 0.85039055 -0.7878652 -0.17830622 0.6244027 -1.0102665 0.686185 0.80701405 3.0015442 -0.037463307 0.9009564 -0.057738736 -0.6152644 2.285793 -0.54484445 -1.5959204 -2.8474472 1.8549651 -2.782162 -1.1188331 -1.9476808 2.5416467 1.1703898 1.7332171 -2.7783804 2.1909497 -0.70107096 -2.4101381 0.25264242 2.9802768 2.8880854 1.4505113 1.8842634 -0.84072113 -0.03346214 -0.06759527 -2.9872696 -1.6451316 -0.2599486 0.04823321 0.21114703 1.3792367 0.48130423 1.9164102 0.1445391 1.3629731 0.25612706 4.430128 1.2717117 2.296512 -1.6187423 1.522953 -3.846495 -1.1932013 2.90081 3.0042722 2.062446	4-(trimethylammonio)butanoic acid is a quaternary ammonium ion that is the conjugate acid of 4-(trimethylammonio)butanoate. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 4-(trimethylammonio)butanoate.
121225522	1.0364368 6.232547 -6.3488865 -1.9346178 -2.5009148 -4.3131714 -7.871286 4.261004 0.85578316 -0.44211018 4.3727465 -8.171783 -3.7286272 12.543271 0.7568713 -1.0235376 9.002885 1.1801877 -8.942326 7.179984 -6.3369517 -0.64974844 -6.520871 -6.5815916 -2.0172036 -2.720821 -0.63249606 8.407722 -1.9997106 -3.532618 1.156764 -0.5474009 4.3337784 6.8837986 2.8492775 1.6752539 5.4930296 2.1770926 -0.045339447 -3.5647933 -2.9737885 1.2722602 2.1545577 -4.4394827 -1.614652 0.014575195 6.4960318 -6.42933 1.3824034 -0.20650396 5.329984 -1.1246823 1.4275178 3.1275005 -3.998765 1.0091429 -4.1600585 -4.6064963 -5.0037737 -3.2164278 3.3977249 -1.381563 -2.3277423 5.0842648 -3.1352239 2.0085287 0.5786809 3.4173937 0.34464806 3.7433248 -0.034515142 -0.30872574 -1.3634418 -3.3010993 -1.5689707 -2.9048994 -1.4646038 10.554234 11.069063 7.854582 -1.7512109 -6.5854654 0.73313075 5.8949475 2.188065 -5.116238 0.65219986 -1.2799791 11.908463 -7.1256943 -3.8545663 -6.171346 -0.9049487 -1.0603932 -4.414066 5.6132345 -0.9461684 -2.377241 -5.7744517 3.0316422 -0.40203625 -7.799904 -7.0140653 -1.4587005 4.3585486 1.9573749 2.028345 -2.274098 -2.3574808 4.0723987 -0.43019482 0.16518763 -1.2070943 -0.72354376 8.807752 -5.178121 -1.2459065 1.044369 6.1210256 6.9043536 1.4751594 -2.531101 -6.239709 1.2186197 5.409798 -5.909963 9.387061 6.8734803 -0.20140049 4.316722 4.666917 -0.5869463 -13.6784935 6.202533 12.25957 3.7080748 2.8855627 -2.4747636 3.6536138 8.003988 -1.060548 -0.46981597 1.503875 5.782056 7.7169347 -3.577348 -6.5997877 7.1456313 -4.5233765 0.5525403 4.7273946 -3.1413708 -8.80782 1.2552212 -3.7495108 -0.66532874 5.9245934 3.002205 1.9391472 -5.583361 -3.4257348 -2.2376444 -9.2955 -1.5535556 1.2173216 -10.008605 12.501634 4.17825 -4.5552645 -3.5323548 -2.1923594 -2.0086484 9.25669 -2.7107258 3.072158 -0.54535055 1.3703493 2.9421053 -2.943375 4.1784983 6.2910256 -0.78608775 -3.9818592 -1.7758889 5.1945477 -2.6026 -4.5835214 4.9516506 0.20554788 3.1188943 9.189935 -2.0649362 2.0502467 -1.6992333 -4.3982143 -1.1803726 1.3240867 -2.8906221 -0.47044 1.6626645 5.3038473 -3.7277188 0.4325915 1.7894571 0.42924884 4.771843 3.5563316 -5.3838563 3.6100135 4.7564735 1.1135203 4.2516007 1.7775711 3.4876318 9.170719 1.1353576 0.53904545 -0.9246862 -5.7452307 1.2795799 6.282791 -9.215705 -6.767065 -6.299629 -6.919232 -3.1841965 2.2296343 -4.3517094 1.5219591 -2.622134 1.1921089 5.982745 2.7037096 -1.0948467 0.17357948 1.492837 -2.704801 3.4016306 1.8104091 -1.1202927 0.96920115 -10.953395 -9.558614 2.9275048 -2.871404 -3.6782804 5.1871166 3.538235 -7.798248 -0.5610276 8.399234 5.9313006 9.081943 0.16179958 -6.790374 1.9567493 4.8324013 -6.92832 2.8706164 -9.080175 -3.1071556 -2.880757 -6.995433 4.86362 -8.738805 -2.2546115 -2.4940293 -1.000908 2.6820874 3.8472636 3.4571903 -1.4122329 0.52133006 8.930662 10.955559 -6.1430645 -0.21291524 1.6069747 -6.331216 -4.497067 -10.580719 -2.1416705 -6.381892 6.0801477 3.8489568 -5.595839 -0.8603106 -0.5396439 1.9590989 -0.36213085 1.528597 -3.552871 10.760539 -5.1842623 1.8904965 -8.150214 1.5883543 -0.04570695 -0.18413472 4.050436	Marbofloxacin is a fluoroquinolone antibiotic that is 7-oxo-2,3-dihydro-7H-[1,3,4]oxadiazino[6,5,4-ij]quinoline substituted at positions 6, 9 and 10 by carboxy, fluoro and 4-methylpiperazin-1-yl groups, respectively. A synthetic, broad spectrum bactericidal agent, it is used in veterinary medicine, although its mechanism of action is not thoroughly understood. It has a role as an antibacterial drug. It is a fluoroquinolone antibiotic, a member of monofluorobenzenes, a N-alkylpiperazine and a monocarboxylic acid.
6971065	-0.897349 3.3624835 -0.95804334 -2.0228717 0.7869868 -6.184889 -6.708004 -0.12034476 -2.6864252 1.9084866 7.453627 -7.2550335 2.231358 11.60769 6.4604144 1.7833748 5.022644 1.847437 -7.0821667 5.399562 -3.4025004 -2.2152374 -1.2352045 -8.07832 1.4635736 0.4021111 -1.680551 10.501163 -3.1795304 -0.7990656 1.6000835 -2.214025 3.4785805 3.2234526 0.65794265 1.3999019 1.2017018 2.666004 -0.17962101 -2.6980457 -2.8906646 0.4999023 2.3887818 -5.760489 3.017909 -6.260739 7.402993 -5.0748553 1.8599887 5.5338798 5.3880825 -2.1985316 3.5303748 2.7184138 -1.3333025 1.9757526 -5.2204447 -1.726926 -3.0192423 -0.0025725365 -4.551853 -1.6905289 -4.413926 4.7900763 1.8707442 -2.408593 -1.0181843 -0.8097067 -0.6357483 3.2637696 0.97233605 0.86209214 -0.45581394 0.716619 -0.36911237 -4.03462 -6.781701 10.094721 8.049 6.404393 1.9402149 -2.8479888 -0.50814646 1.2152084 0.05888897 -3.4964023 0.14928383 -5.210142 12.256875 -3.6063273 0.13001718 -5.61357 -1.2223486 -0.1767029 1.0247937 2.1882327 -0.0146234855 1.50624 -4.673625 -0.446749 0.6188697 -7.740897 -8.288716 -2.5301557 5.1582236 3.548837 -1.2192069 -6.916383 1.7771788 2.238954 -4.0980015 -3.0949688 -2.8646283 -1.0696564 8.516447 -5.0767474 2.1132512 -0.27715242 2.8298428 5.507611 2.8358524 1.3516219 -4.3361053 -0.8560493 9.870876 -9.676128 6.096519 5.3964014 -1.8045431 3.2875185 2.771276 0.9958616 -8.414885 0.12712154 7.9656215 5.9482 -0.23739062 -1.9114087 3.3819501 6.0101695 -5.5106225 0.034936994 -0.23092532 3.135792 7.18335 -6.588259 -1.5693529 0.24101608 -6.294114 3.699577 5.4414787 -3.6796253 -12.219497 1.5587626 -2.291394 2.160118 4.907638 0.11218046 1.4551929 -6.306989 -3.2227597 0.7223349 -3.5816765 -3.126008 5.4973736 -2.5621452 8.659611 4.542512 -1.8813902 -3.7678874 -0.49018383 1.9798958 5.212484 -1.0217854 1.2958322 -2.6019633 1.6357133 2.9563365 -6.8246226 2.016905 4.426966 0.52185553 -7.269705 -3.9880447 5.4304795 -2.868272 -5.4915385 2.8597703 -1.3900731 3.093124 5.3191185 -1.201914 1.4807389 -0.53274673 -5.8777404 -0.7512334 3.6438668 -1.9344844 0.73003376 -0.11288014 4.1911597 -7.6753874 4.209107 2.362724 0.89476866 0.2616978 -1.5737561 -0.2744823 2.834506 4.185122 -2.8086739 4.722156 1.3711098 -1.9210064 4.3117337 1.2285036 -1.6179237 1.6782173 -1.1238803 -2.8952947 5.8336267 -9.164912 -5.544041 -1.8240874 -6.135229 -2.9329066 6.215917 -2.8059661 0.65816075 -3.553075 3.8398266 7.7694793 3.0719378 -2.4679449 -1.5493593 1.8139123 -2.361438 2.1418185 -0.7149199 -1.2470045 0.3566383 -5.728894 -3.2051733 0.766922 -1.6058266 -2.6227605 3.2683213 0.8784005 -3.1736999 1.5199561 0.67541856 7.1959767 4.2741866 0.22806412 -3.5081677 -0.5089729 2.9347103 -7.088512 1.0709814 -4.911624 -2.5388036 -3.0458596 -6.030904 1.6353624 -9.223715 -1.6786704 -2.0549533 0.6470536 2.4620779 5.5626326 2.248213 -5.0152774 -1.1383075 11.367349 9.7850275 -6.3065834 3.092671 5.5300355 -0.55853873 -2.2085087 -10.942442 -8.128869 -8.448347 5.9660907 6.382304 -5.646222 4.210292 -1.0453734 6.986802 0.79341066 0.87917084 1.2602305 8.773891 -1.3422853 1.8485078 -5.012256 2.0384367 -4.0092096 1.5063279 4.4425983	(S)-N-methylcoclaurinium(1+) is the conjugate acid of (S)-N-methylcoclaurine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-N-methylcoclaurine.
25200809	-2.6517582 4.887203 -1.1725476 -3.8098805 0.7155475 -7.709333 -2.1534562 4.242261 -3.434984 0.9328385 1.7317266 -5.048985 1.7324398 1.95202 1.9171386 -3.1871557 2.5005894 1.4780936 -7.641836 5.068273 -5.3541427 -4.602594 -1.0009359 -7.188298 -0.53168184 0.6033753 1.7045099 4.825688 -3.8494105 -6.0014687 -3.1808357 -3.1639113 3.505824 4.2044854 1.1013062 5.366971 0.92593443 5.4140944 -0.40851483 6.3126884 -2.610831 0.9815852 1.1649716 -2.1716602 -6.439199 -0.85734195 3.3314579 1.0127488 -2.2054834 4.633701 5.071847 1.9438695 3.4742422 4.6471004 1.5022115 -1.9854069 -0.50196123 -3.0542324 -2.3217278 -1.3669558 -1.265018 -1.9129755 2.5879538 2.9909456 -4.2652235 3.8111615 -0.14701876 1.0227621 0.7820664 1.2784505 0.85858643 5.0741353 -3.7873564 0.13734126 -2.5413327 -1.3791139 -4.6290193 2.0296216 2.585551 7.053268 -1.3585888 -3.8471413 -0.26064575 3.3309093 0.20808247 -1.9358028 0.96111923 1.5003906 4.495075 -0.61104274 -0.76712775 -0.498798 -0.24355926 3.6691818 0.34449995 1.3114313 -0.3478762 -1.1354618 -6.7860694 -0.696763 -1.4114867 -0.7193829 -6.136428 -4.824011 1.7095199 -1.1657934 -0.35009438 -3.4463925 0.13750851 3.8458927 -2.2147691 -4.731853 -5.6449747 -0.5567699 3.0404637 -4.0834928 4.9928055 3.3946946 1.3190631 7.0517373 2.3587923 -0.5036119 -5.643738 -1.1784891 5.663353 -6.0091076 6.2473354 7.328599 0.14144915 3.1043723 8.718718 -0.0068555027 -6.885754 4.1681895 7.0144596 1.1150235 -2.635065 -4.6187844 8.423942 4.208114 -3.0172296 -0.25225815 0.8788024 6.7023234 10.372287 -8.715741 -1.8099535 2.397541 -6.52456 3.0960183 5.787007 -2.5605543 -10.746659 1.5404902 -1.1584125 -0.064524174 7.241214 1.6581565 5.8328958 -5.8760657 -6.5844975 1.3363245 -3.3839586 -5.7359457 3.0914612 -6.3411508 9.451595 3.8279004 -3.9583066 -0.65569663 -1.8966966 1.5613348 5.070471 -0.11846867 1.9321876 -3.128545 7.4176564 4.3599253 -6.542156 -6.211613 9.439785 -2.7936974 -5.062739 1.7852588 6.8034945 1.4847825 -6.3903923 2.6905942 -0.08312843 2.5265145 9.734194 2.9385047 0.9804171 -3.3854327 -4.9989142 0.6468594 4.553048 2.0017214 -0.30096522 -2.8626647 -3.235976 -7.286259 2.993162 3.4238362 -1.6946576 -0.799698 3.430822 0.70528907 5.8188076 4.867688 -0.1836295 5.605043 1.4246588 -2.0614266 6.972826 0.6386639 -7.135941 -0.30257016 2.4839745 -2.335334 0.33114588 -0.45037302 -5.891137 1.0380863 -9.835386 1.0985754 1.177701 1.3038092 -1.7059175 -0.14451113 0.90966535 4.109293 -2.5678604 -2.5393598 -0.682317 0.5116775 2.459251 0.15741701 -1.0591276 0.24424051 2.5669498 -2.9055421 -3.3360233 -0.597772 1.22175 -5.025297 1.3188053 -0.18628941 -4.370802 3.0985847 5.841268 4.282001 -0.49675485 0.67634916 -4.8631043 -0.50632757 7.009967 -5.494005 0.99780476 -4.708942 0.25211933 -5.624558 -4.05307 1.335932 -3.8283663 -0.25953844 1.5344435 0.74571884 2.889098 -1.3104782 -0.3271432 0.42204276 3.4004076 8.9058485 8.3816805 -1.7603457 0.8364278 1.8575643 -2.5855699 -2.7421608 -6.2615743 -3.3118825 -2.1176398 3.4000964 4.6308966 -3.541111 3.1427894 0.1826262 5.829992 -1.6859452 7.813302 -0.76634896 6.357986 -3.2651403 0.040648162 -4.0741663 1.9017864 0.048711777 4.9459157 4.0581694	N-(indole-3-acetyl)glutamic acid is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of glutamic acid. It is a N-acylglutamic acid and an indoleacetic acid amide conjugate. It derives from an indole-3-acetic acid. It is a conjugate acid of a N-(indole-3-acetyl)glutamate(2-).
49852366	0.3186516 12.193164 -6.875354 -8.149057 -7.964382 -9.390446 -12.416333 2.9272897 1.3947872 3.8122988 7.182319 -16.416012 7.938056 30.178719 6.963928 -8.641367 17.005299 -0.4798504 -20.091774 11.114883 -5.5290427 -9.796936 0.29510674 -15.329289 -9.313297 -3.0126178 -0.42182857 19.596027 -9.007073 -8.666988 -4.683706 0.67765254 5.789093 15.269206 6.8441653 12.484213 -1.7513136 13.28399 0.6698123 4.0285063 1.689066 3.0498197 1.7751136 -15.249587 -1.9403454 -7.7149434 9.255744 -6.9009933 3.7095206 10.242742 13.073529 -5.0056043 8.333165 15.156191 3.9528873 3.0450394 -2.336129 -10.457822 -6.5650754 -0.3141265 -2.0382318 -7.2085414 -8.010476 13.275601 -5.297052 -2.4913476 -1.1054834 11.943602 3.3905845 1.1431451 6.576589 7.3466673 -14.393595 -4.643271 -4.8413568 -5.774127 -16.166115 17.71577 16.717283 21.69636 0.09443234 -11.295076 3.3190515 8.53612 1.1327193 -2.018973 -3.654748 -0.9138932 13.239084 -9.951847 -10.746452 0.8269921 5.164751 3.0210063 0.73997545 5.747313 3.4298396 1.3006135 -6.152627 0.6905433 -0.2061415 -19.960928 -17.441408 -8.882096 4.20892 3.1734018 4.0967712 -14.988463 0.8907074 6.436678 -5.6120872 -3.6992402 -15.725305 -4.7874575 10.125302 -7.097254 8.418974 -2.7168574 5.6176653 14.465147 14.276162 -3.2296188 -12.321648 -7.5590935 15.470724 -20.497461 19.808031 2.337495 -2.547991 9.382877 14.467081 -6.00845 -19.69015 2.664428 22.176054 8.209367 -2.065612 0.24006274 19.747812 20.702814 -14.672974 -5.7498045 -10.479515 8.567053 16.547096 -17.54791 -7.3133383 4.7832146 -15.831592 7.5818467 8.308694 -2.4639628 -35.653736 5.3668747 -2.174079 -0.8808117 11.178097 10.8424 10.6429205 -17.794424 -10.650282 5.830714 -4.936385 -11.063721 8.599199 -7.377707 15.243382 12.507921 -5.6201353 0.8105793 -1.5384899 2.761644 8.679453 -0.28446636 3.7778163 -6.153402 11.612623 7.668988 -0.3134246 1.6150398 13.181913 -3.978103 -8.491272 -6.3232465 12.983303 -9.694784 -24.156223 12.657022 5.740804 3.9967532 19.364296 6.5491114 -0.027022138 -6.7052436 -6.57671 -1.8889062 10.245088 -6.715154 3.0099754 -3.3279147 -4.1450424 -10.594322 6.764016 9.949111 -6.385794 3.413072 2.492755 -2.1448977 15.510947 7.984441 -2.6606817 17.725605 4.7666874 -2.9933403 12.983003 0.65784216 -3.4138496 4.933923 3.8271842 -2.0477633 2.2343698 -13.252534 -12.980287 3.1139214 -21.153471 -1.6665459 12.794356 -7.486171 4.1839194 -9.838649 5.903728 14.776401 3.6649346 -18.143322 1.842064 3.9067872 9.112705 -1.3103416 3.8448727 -0.9873341 5.041365 -6.4721165 -7.581335 -2.221913 -4.0144877 -9.524141 8.082743 4.46973 -4.0988383 0.08537932 7.9755836 5.315128 1.087055 -2.242517 -2.9228017 3.2296302 12.374237 -9.980423 3.2728512 -14.139544 0.5366137 -11.310311 -14.633805 5.9015317 -14.694049 6.770993 0.48922032 -0.9033723 0.4212893 1.6662558 -1.386426 0.8598898 10.411998 19.817755 11.925994 -8.176371 7.8727527 8.907898 0.92444986 -8.339015 -21.757637 -8.817291 -10.289733 8.53926 8.118827 -7.1650844 3.7778592 -2.0137243 13.579363 -8.074806 5.973494 3.843611 19.513756 -6.818199 1.8429447 -10.745561 4.726513 1.8540684 2.106943 12.489466	(2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid is the 2(1),2(2),13-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid.
150973	-0.6057858 7.184133 -1.433344 1.0526136 0.9202596 -11.473761 1.3426877 6.2128634 7.8313966 1.2388978 1.6452866 -6.7495418 -2.9919248 10.718016 1.5517435 -1.37673 4.329593 -1.3937062 -17.675144 7.8303766 -6.376888 -8.258429 -7.881091 -3.936067 -6.0990176 -0.02624917 -1.4341146 5.8214693 -0.39085647 -4.922356 -0.379855 0.11016415 4.748714 4.7920275 9.698687 1.7907273 0.6172922 5.3106914 -0.4846293 -2.4214504 -3.5481985 1.8834015 -2.4940305 -3.6499763 -5.339848 0.74797165 2.5804617 1.5575098 0.53815055 4.6272426 7.1053443 -2.5002127 4.286111 5.2868214 6.165413 -3.0589123 -2.979423 -1.8530651 -4.926116 -2.7141304 0.7051406 -1.6965432 3.4456933 3.9633963 -3.7145927 1.8279539 0.9987654 2.8570666 1.468723 -0.394976 1.8763051 2.5937245 -6.047415 2.8656275 -0.4874379 -1.7228159 -7.1406302 6.6094537 3.9688926 3.1547475 -2.5217059 -6.592305 -0.11333011 2.4280872 -1.448384 -1.8774884 7.764928 2.9846146 5.743346 -4.6382785 -1.6331482 -1.3279176 1.8254731 0.1470644 -2.8679929 0.5405902 5.5023293 -1.065012 1.1586705 -0.8696115 2.7440147 1.5259842 -10.329339 -1.6978253 4.91579 -0.5395285 3.2354724 0.04229799 1.4957983 5.6345954 -5.4889297 -1.0757482 -0.22136635 -0.8387717 8.312455 -3.3341238 -0.5359551 -0.67178863 7.4914017 5.7345943 6.9161425 -0.51465267 -13.150618 -2.5042205 5.0194316 -8.941763 11.016296 5.3092594 -2.8675215 7.9062295 3.7199557 0.814945 -9.868886 8.479635 16.124823 2.472234 7.779897 -1.0184226 9.630792 10.073893 -0.4113396 -1.804189 1.9113586 5.0467877 14.126962 -3.1260762 -3.5300243 11.8420105 -8.4871 0.80241376 7.8363085 0.86300504 -14.799592 -0.39044747 -1.4319574 3.0835602 11.56914 5.4350433 7.3520827 -4.0228353 -6.1524286 0.0072343647 -11.611312 -1.6317002 3.1034274 -6.339751 16.200905 3.6857634 -5.9448714 -2.6902652 4.2773933 3.9735873 8.263173 -5.3687444 1.283358 -2.0100431 8.177727 3.5960011 2.2944162 4.332996 -2.778217 0.17426156 -3.3492389 -1.6520057 5.4165297 -3.8533661 0.44513816 -2.2938461 0.5812233 -3.45568 6.7857947 2.5684328 1.9976077 0.12427609 -3.5516043 5.5843863 1.7923112 -2.746262 -3.5721574 -0.06820568 -1.6430887 -5.5731716 5.8919897 5.947544 4.31581 2.5354264 0.08513659 -3.2473335 2.688998 5.8182716 2.329284 2.4764144 -2.94385 2.6934574 0.7380775 3.3183637 -0.51945436 3.617233 2.7636182 -3.4897282 -2.5580487 -7.484939 -2.4810417 3.020936 -4.0985093 -6.990315 -3.3238904 -3.359788 2.5669968 -3.958315 0.7796215 3.1455295 0.9625519 3.4468303 -4.088781 -1.8682575 6.025859 -0.0037726164 -2.9749527 -2.1507113 0.9190204 -6.246422 -4.585304 -0.39703107 5.3821697 -0.5605922 2.0094361 -2.8205874 -1.1933666 -0.67486227 4.4334736 4.065268 0.9575237 2.5253687 0.22902864 5.452473 0.018420525 -11.580895 -2.3644824 0.47464794 -3.2793417 -2.5371575 -1.6426331 1.2737852 -1.5994921 -2.3490493 3.103977 0.40924323 1.7795012 -1.2022192 3.001447 1.138891 2.5771792 0.20148776 9.995616 5.8695536 1.3211169 -4.905319 0.26973152 0.62044907 -0.33540386 -6.0067086 -5.2870975 -0.23653252 4.4392815 -7.830768 -2.1130674 -3.8611434 5.6707387 0.22879359 0.60395014 -4.342855 11.1610365 -4.239693 1.7319454 -5.90585 -2.1297941 0.26116723 3.8875895 3.4213383	5-bromouridine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having 5-bromouracil as the pyrimidine component. It is a pyrimidine ribonucleoside 5'-monophosphate and an organobromine compound. It derives from a uridine 5'-monophosphate.
7409	-1.3883796 3.0797992 -0.761872 -1.4138927 -0.3333185 -3.0373988 -3.5131116 0.5584068 -3.2378616 0.86012226 2.2857697 -2.2522616 0.10258507 2.548054 1.3688712 -0.6172408 -0.44081262 -0.20490591 -3.856079 1.9098976 -2.7380202 -0.37260765 0.08660025 -2.4762697 -0.51324844 -0.63173 -0.898571 2.7851737 -0.46238643 -2.4849038 -0.4202097 -1.4170809 0.060875416 0.9496891 0.5169602 2.373965 1.1193749 0.5799127 -1.1300758 0.3389035 -1.752339 1.2069423 0.87865937 -1.3086859 -1.9342394 -1.3126404 3.1752946 -0.9558789 -0.3746901 1.3177923 3.4022756 0.5340006 0.7328853 0.17923546 -1.5601807 -0.71104264 -0.04068239 -1.5038055 -2.0677009 -0.29302695 -0.65258276 -0.7947701 0.9544328 2.0055509 -0.082298145 1.3301469 -0.5098411 -0.33622777 -1.3249338 0.89755976 -0.6957091 3.04997 -1.5581079 0.29010743 -0.97327405 -0.20851736 -1.4839872 2.7542603 1.4156632 3.2553601 1.0589734 -0.8000532 0.96596086 0.31725797 -1.3779536 -1.8916397 1.9197392 -1.5937368 3.8849425 -0.15038222 -0.8560085 -4.0215044 -0.31909996 0.7983072 0.4362036 1.6734233 -0.9225738 0.5530383 -3.4977326 -0.17418936 -0.83173126 -1.1577921 -1.6700865 -1.6698798 1.6149176 0.22520554 -0.6082775 -0.88066864 0.35169888 -0.06695083 -0.5625013 -3.6996434 -2.739217 -1.2076275 2.228544 -1.5949969 1.3861551 1.2037829 -0.16019863 1.7153821 -0.26384947 0.14637129 -2.3699324 0.041834276 3.0922778 -2.6738782 1.3405899 2.9330606 0.27630237 -0.49191174 2.6338751 0.28258982 -3.440175 0.34549385 1.6298451 0.6563757 -2.1627088 -2.6089144 0.09763232 0.65421027 -1.5559951 0.3634677 -0.32176492 1.5652269 4.905521 -3.134925 -0.07213099 0.17820793 -2.2665284 0.97827345 3.688623 -3.3314676 -5.904718 1.6782923 -0.03279081 -0.31102327 0.65589154 -0.10312086 0.45477533 -3.922572 0.22269942 -0.3739773 -1.1247162 -1.6612651 1.4691193 -0.08959327 4.7064624 1.2050369 -0.466033 -1.4857875 -0.8568309 -0.061424047 2.2746015 -0.1214509 1.1384481 -1.9527513 2.2594242 0.05811452 -3.5041847 -1.5905055 2.9432511 0.028959617 -2.450917 -0.052769408 1.7852237 0.9602035 -3.1094477 1.5846535 -0.6906384 0.41237652 2.6574924 -0.37482473 -0.44638827 -2.2049394 -1.759523 -1.2105736 2.0024192 0.6864812 -0.38760453 -0.058582626 0.7610284 -3.0248857 1.1732421 1.4565125 1.0996825 0.12038727 0.5306477 -1.2639102 2.8220847 0.9663831 0.8317163 2.2283022 -0.0212242 1.3237368 1.1717206 0.9196113 -1.5421714 1.921896 -0.031144269 -1.6976137 1.0693477 -3.4211552 -1.5697769 -1.557506 -4.0162807 0.44935513 2.3632329 -0.2400884 -0.5508255 -0.1916117 1.3927183 4.33071 1.022389 -0.68003845 0.018904626 -0.98457164 -1.7563076 0.050808012 0.08471393 -1.0951211 -0.6300438 -1.4238597 -0.5483563 0.021465506 0.34060442 -0.6936178 0.100973934 -0.45756042 -2.4688668 1.3073096 0.89839584 3.120833 1.7257808 -0.13235739 -1.681755 -0.0489294 1.7603693 -1.220189 0.053535752 -1.4409533 -0.8622366 -0.47814676 -2.6755834 1.3311853 -2.1223416 -0.2771017 -0.70755315 0.44118604 0.9410744 1.5228059 1.3129098 -1.5984024 -0.47960225 2.591659 4.8996763 -1.4271429 1.5247806 2.1117573 -0.00704059 -0.5951404 -3.1440122 -2.9123971 -2.3794353 3.8060393 2.3013756 -0.57310206 1.5231943 0.060318895 2.0756168 -0.21909305 1.1463852 0.9024068 3.077341 -2.6427526 0.29997396 -2.7167902 -0.5094476 0.46169794 0.10410747 1.5975968	1-phenylethanol is an aromatic alcohol that is ethanol substituted by a phenyl group at position 1. It has a role as a mouse metabolite.
5362124	0.6365779 8.204855 -2.775577 -5.4235063 -0.28541577 -8.935698 -8.984974 3.7384179 -6.815332 4.4688625 6.5248566 -8.073249 1.1196109 6.196611 1.4481001 -3.172997 4.2320232 2.3664892 -8.34028 6.2489552 -6.9700265 -1.9394648 -3.4349878 -8.748633 -1.2696936 -0.626292 0.5972169 10.283001 -4.2171264 -7.940216 -1.9892794 -3.2212896 0.8456975 4.7245526 1.9117208 4.9460135 2.4972808 4.5839276 -1.6361948 4.000282 -5.802602 2.5749822 5.804653 -2.849445 -6.35485 -3.3336842 6.831201 -3.1643548 -2.088117 2.94373 8.666238 1.319769 2.6791394 3.5396037 -1.9276705 -1.8746573 -0.669899 -4.174382 -5.014307 -0.4152581 -0.4581226 -2.976851 0.2773137 6.337145 -1.2624602 4.7760367 -0.2689989 -0.14784746 0.42097628 2.9483225 -0.1251436 3.7043667 -3.671125 1.1441375 -1.4761692 -3.23323 -4.5835166 7.9164824 5.381483 8.2629595 -1.3907771 -4.4986324 1.0817652 4.840436 -0.9794959 -4.1458917 3.440938 -0.6347543 12.8129225 -4.166307 -0.4330389 -3.9401648 -0.90275604 3.0904272 -1.3948604 3.6160176 -1.5881215 -1.3324862 -6.277264 0.8974307 -1.7631446 -3.4470453 -7.4735546 -3.3837118 1.7715453 0.90410376 -1.1321249 -5.689282 -1.6678084 6.7416353 -3.1769586 -5.655296 -7.2570643 -2.335021 6.279 -5.2486153 3.9382648 4.299656 2.1886492 7.3164263 1.6675042 -0.5133039 -7.005481 -1.5032897 9.008255 -10.222444 8.832794 9.546794 1.6972945 3.5361593 10.152167 0.78956604 -10.47301 5.1620617 9.321625 2.808884 -0.6322608 -2.0429966 6.163409 4.509779 -3.7040772 0.2531361 0.6490524 5.502561 12.402654 -9.412253 -3.3060377 5.4540668 -6.4941897 2.8753643 9.035079 -6.411129 -12.038963 2.1509717 -2.1076367 -0.8104424 6.032873 2.6479414 5.861229 -7.16622 -7.659888 -0.1020667 -9.357704 -5.6816816 2.6979847 -6.464632 15.413908 5.8379083 -5.433846 -2.0785577 -0.6582103 0.40621468 7.7564764 1.8354342 2.142506 -5.525615 8.463804 5.6525645 -10.829852 -3.3799195 10.278079 0.79028594 -7.6339307 -0.12511107 6.529881 1.8767576 -6.443859 4.707541 -1.7851996 2.931576 10.449943 1.804286 1.3395507 -4.6043773 -5.439568 -0.6656186 4.8411093 2.3337255 0.75693816 0.32080108 -1.2281026 -10.417161 1.6312782 5.29066 1.1350411 0.9281713 3.6602128 -2.0761938 5.9905605 5.6188545 0.54904616 5.3398557 3.3663533 0.45721334 5.853322 1.9647229 -6.051816 -1.2083883 0.45372152 -2.5602295 3.6837246 -6.342118 -8.369523 -1.3722401 -12.719265 0.23967816 3.9366395 -0.7532652 -3.3061774 -1.3771856 3.182327 7.0080523 0.9327231 -3.099141 -0.92829967 2.0379324 0.9559705 1.1035061 -0.6171412 -1.4182189 0.31014165 -7.0093794 -5.085113 0.24297887 -0.8277944 -4.9173007 4.4311132 0.106320225 -7.451687 2.24618 6.755451 8.574801 3.6238298 -1.2580363 -5.5637894 -0.29199022 6.896786 -5.3225465 -0.17965302 -6.431825 -0.22891182 -4.010478 -7.2937107 0.9578372 -6.1436067 -1.8623405 -1.7173097 0.80662525 3.971585 3.6470156 0.26155552 -2.9632373 2.7949204 9.298189 12.552449 -4.1799765 0.24274217 2.318957 -2.9255333 -3.4815245 -10.485381 -7.092691 -5.0266075 6.386155 6.251551 -2.6459243 4.390823 -2.0088928 6.2539086 0.27086583 5.7851963 0.4261656 10.423712 -4.186763 2.3094318 -8.701786 1.6548519 -0.27224606 2.2410326 6.9114423	Benazepril is a benzazepine that is benazeprilat in which the carboxy group of the 2-amino-4-phenylbutanoic acid moiety has been converted to the corresponding ethyl ester. It is used (generally as its hydrochloride salt) as a prodrug for the angiotensin-converting enzyme inhibitor benazeprilat in the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It is a benzazepine, a dicarboxylic acid monoester, an ethyl ester and a lactam. It derives from a benazeprilat. It is a conjugate base of a benazepril(1+).
51351789	12.490593 69.38958 30.830996 -37.297302 2.8473017 -115.79461 -5.900064 31.062523 29.68487 30.961277 30.415054 -54.532333 -40.990692 15.564966 8.68634 -29.319803 16.2435 -8.186843 -143.6471 56.802345 -63.91736 -90.3306 -54.01498 -73.34426 -56.63521 42.041794 16.290676 64.980804 -21.46675 -51.309914 13.124316 -40.14882 -1.0550169 63.457264 106.04268 23.560196 -35.37635 105.00647 -9.632746 29.919792 -70.932686 -10.815272 -7.6128716 -13.974155 -59.487675 -1.4653456 -11.260051 39.916637 -19.380133 108.892555 75.3987 -1.2115068 66.539375 29.168058 84.1685 -23.220459 -1.4040505 37.004627 -26.634108 -23.61707 19.539595 -80.36395 13.710759 87.90847 1.6691532 0.79978526 28.40232 9.039678 20.212841 -38.82427 -2.2531548 19.648102 -70.51713 42.85763 -9.869492 -18.166327 -81.51581 74.84576 3.4652696 25.88425 -72.46406 -48.11215 -18.233984 32.667942 34.55089 -20.38804 62.625427 35.23802 90.41496 -33.252834 5.856975 17.89766 14.059267 6.828656 -12.651316 -9.667804 54.20886 2.8588774 21.344591 9.389238 71.19946 16.22998 -81.493164 -16.116327 -1.350933 30.56411 -1.5879948 6.8651686 20.989481 64.992 -57.421528 34.85076 -16.070118 -7.9006643 81.957375 -33.4911 -31.644003 29.901142 77.75715 60.73975 87.88203 26.68466 -98.56995 -20.737059 45.052467 -140.81929 101.540016 90.98527 -45.173405 60.36034 49.148945 -5.574144 -79.0634 90.55406 127.951126 6.785926 45.83413 -2.6923084 124.71423 55.07718 -55.996365 -1.2394055 9.95836 44.36178 141.77838 -100.47049 -41.209408 117.5365 -76.94482 16.433613 50.644505 27.169725 -77.112724 15.927193 -15.177402 48.04501 112.308914 95.228294 137.5025 -22.683163 -115.37358 12.921305 -66.65186 -33.561954 50.83636 -18.958057 150.91931 58.88384 -76.35002 30.343063 54.302345 86.86436 32.608273 -13.098935 -26.83369 1.6060362 120.607475 82.13525 -49.6931 -61.94004 -39.132236 12.67933 -68.8427 9.505023 35.039547 2.6509356 4.162812 -23.98737 47.167656 35.24565 42.540054 87.57704 3.4191496 27.146788 -5.1616406 34.277943 26.405483 30.744902 19.754093 12.065721 -34.67994 -11.075906 47.751556 81.6549 42.12805 -27.63063 -0.22572806 2.3828502 9.308951 52.79026 -0.35178405 -20.00495 -18.848003 -45.92435 -24.195766 28.79104 -38.202568 -6.9888086 66.47965 -33.710617 -24.283995 14.053276 -24.796118 68.55158 -99.35075 -41.688236 -58.912346 21.23573 -13.505343 47.4791 4.673659 30.582628 -8.785297 -19.157963 7.910581 1.6962731 102.944725 -4.197135 -77.93848 -30.630285 -7.673958 -16.65607 9.59671 -24.65763 69.14901 15.403697 8.239497 -36.05508 -26.128733 15.176551 46.74912 12.479917 -30.175419 31.011028 31.425083 28.491882 26.493404 -96.452484 -47.71518 4.045039 -21.698952 -47.590813 19.177052 -23.640701 42.59796 -21.571827 27.383493 -5.6687355 73.620705 -28.854805 -10.026341 -2.6114244 11.348776 4.916372 84.68297 104.44293 -19.905277 -61.370323 52.65228 13.046065 -9.312136 -22.596746 -12.3170805 -3.8914137 78.90108 -25.601677 -20.323822 -28.444717 68.5879 22.75862 61.279266 -19.76804 108.15881 -19.706194 29.118038 -104.28762 -1.3976036 -18.639547 55.930016 47.475586	Galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is a conjugate base of a galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate.
10403282	-1.3800842 4.3145704 -0.0049166083 -5.73221 2.4032207 -7.7806463 -6.165882 3.3241577 -5.1486444 3.3302984 10.195607 -7.942854 4.8347445 7.4532595 5.9853826 -2.036257 3.1158853 1.1563082 -10.28638 5.686926 -5.160088 -4.596301 0.15832266 -10.021043 -0.34007853 0.17729151 3.0770893 10.073156 -4.57241 -4.0132475 -0.6313522 -2.0641677 2.615233 4.2174478 1.8122295 5.1068573 2.7307289 3.9693384 0.91968894 1.089932 -2.409494 1.0601056 0.78024954 -5.6285415 -0.6935115 -3.1252255 7.1402044 -4.090047 -0.451905 5.0728445 7.033845 1.643362 1.6209213 3.1359582 -1.6821647 -0.39158607 -4.1815333 -2.4776747 -1.9378192 -1.3205702 -2.7815883 -0.33654696 -1.1941985 2.6287885 0.075966455 0.23808321 0.25765 -0.28507796 0.25719038 1.5038629 2.822396 0.6872744 -2.6476736 2.656756 -3.1791837 -3.7064655 -7.433202 7.7186213 6.7204432 7.836425 -0.15857026 -4.8492565 -0.43188006 0.22963142 0.72266495 -2.2536292 -2.6097085 -2.822813 9.077576 -3.279837 -1.1808228 -4.4954505 1.4519848 1.8689878 1.9260855 -0.37354967 1.6916987 -1.1938154 -6.4845843 1.1284372 0.9888164 -3.746907 -6.2275643 -2.4469407 3.0774689 2.8872006 -0.1035123 -6.4453726 2.3745549 1.9085996 -4.5030885 -3.9705775 -6.369912 -2.7708523 6.6701956 -3.7348044 3.1053476 1.9368268 0.41922942 6.5011806 3.9330175 -1.1460772 -3.930101 -2.0523975 8.142532 -8.617514 4.8826966 6.3429856 -2.544797 2.7392383 4.558473 -0.32521734 -8.048086 0.72592205 6.6524835 3.727122 -2.8356571 -4.739327 5.5550456 5.724831 -2.1337354 0.26742977 0.061785936 3.822852 9.545936 -10.255975 -2.6050308 2.4313378 -6.33154 2.138995 7.9120927 -3.968009 -10.31647 3.1659162 -2.8376338 1.6223196 4.090283 1.6130285 2.757389 -7.5542912 -4.3398395 0.42755634 -1.1020176 -4.0480256 9.443651 -2.6976385 9.584716 6.1773996 -4.150572 -3.3997006 -0.32264298 3.05881 4.7941365 -0.19380069 2.055699 -2.5952728 6.101844 0.39129657 -7.590974 -0.6283025 7.80176 -2.4083872 -8.310953 -2.090071 4.5219665 -0.5018075 -6.6540127 1.3120662 -2.1146193 1.4725883 6.750108 0.23946059 1.2242153 -1.3844578 -4.5157905 0.9463751 5.750778 -0.8824918 1.2893424 -0.902878 0.18279734 -8.1893835 2.6283793 3.2570908 -1.012958 -1.479209 -0.139037 -1.5818985 6.70014 2.0889382 -2.489377 6.2136517 3.315809 -1.9493207 4.5896215 0.7759177 -3.5996437 1.898933 0.35238716 -3.194235 3.21739 -4.5296736 -8.270024 -0.2214027 -7.1465125 1.6541222 5.2577987 -0.26833397 0.046873074 -2.7650914 2.2552931 9.023851 0.05170831 -4.4678516 -3.2671707 -0.1950618 -1.7734051 -0.36779863 -0.41392246 -1.611651 0.9265764 -3.135417 -1.3806473 -1.1158413 1.2914231 -1.3310026 1.5692334 -0.88600844 -3.4343576 3.6170604 2.408055 6.1915975 3.0890489 0.41665128 -4.933018 -1.6852739 4.199392 -5.2803326 -0.0028292853 -6.09465 0.02668555 -6.0142646 -6.4944057 1.6645067 -6.20548 0.84615886 1.3853965 2.0586429 2.3424754 2.8273807 1.0274787 -2.8108466 1.2182188 8.1727915 7.249406 -3.4041457 2.9676645 5.898661 2.7184732 -0.02616702 -9.131074 -5.4135704 -5.38965 6.2447886 5.7662773 -2.642207 4.9797554 -0.40979177 5.9623313 0.97187495 2.2192423 1.3575907 5.4917 -0.7858356 1.8965536 -4.286298 2.7516177 -0.84020627 2.9090793 5.1622863	Cuscuta propenamide 1 is an enamide obtained by the formal condensation of 4-methoxyphenylethylamine with trans-caffeic acid. It is isolated from Cuscuta reflexa and displays strong inhibitory activity against alpha-glucosidase (EC 3.2.1.20). It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is an enamide, a member of catechols, a monomethoxybenzene and a secondary carboxamide. It derives from a trans-caffeic acid and a 4-methoxyphenylethylamine.
70680280	1.5977373 10.043479 0.38102263 -0.8038362 2.130829 -12.708512 -3.9053407 6.706316 7.0729837 3.63957 5.154234 -9.747397 -3.8756967 10.97683 2.2353406 -4.4256115 2.1832938 -1.42661 -17.753109 6.1566873 -7.7950683 -7.76431 -10.447989 -3.629224 -8.456656 1.148358 -2.097838 4.6783113 -0.5801946 -6.930006 0.6974027 0.59666085 3.3753147 5.2760696 11.383057 1.9043925 0.46403533 5.720127 2.0718374 -2.736054 -5.523909 1.92344 -2.423236 -2.3223846 -5.882044 1.6788996 3.8501215 1.0796692 -0.24887511 4.1636057 9.176299 -3.0235865 5.1244035 4.8444104 6.8438787 -2.7248755 -1.2293978 -3.0901282 -6.3493505 -3.6638021 1.7968587 -3.3781364 2.8143165 3.205666 -3.8991408 0.57526857 1.9614273 4.006004 0.5509027 -0.9571265 1.2927251 2.2861538 -7.908634 0.15930367 -1.536342 0.085592985 -8.513311 7.211446 3.1455867 4.10833 -2.337187 -7.1752863 0.6093741 3.2739978 -1.1531756 0.09116908 7.9375324 3.8606167 5.3449144 -5.5017853 -3.0779855 -2.2729056 1.9198792 -1.2604969 -3.6048772 0.6289134 5.793772 -0.14400041 0.2481368 -0.74773717 2.322133 0.6084323 -9.093078 -0.08544463 3.5783484 -1.7036364 4.2938 -0.2565132 2.2461827 6.362171 -6.5335007 -1.473673 -1.9270067 -2.5754893 12.051865 -2.3188038 0.25662836 -0.79791355 9.445604 6.1609488 9.582795 -2.1972833 -15.810386 -1.5121253 6.562761 -9.276583 15.011125 6.1902 -2.1141565 7.8497796 3.8107848 1.5692126 -9.263677 8.225333 16.457125 2.65007 6.511317 -1.2181917 10.498893 9.913344 0.71871245 -3.253186 2.746133 6.8173237 13.138382 -3.398277 -3.3753097 12.931141 -9.636798 0.8358442 9.028562 1.723792 -15.396962 -1.5275531 -1.8702936 2.4024563 11.461838 7.0661325 8.170415 -5.8094425 -4.7232676 0.5260165 -11.194508 -3.6105032 3.7257447 -8.256956 17.077301 4.416145 -5.295725 -1.9046723 2.8680227 1.0775973 8.489257 -5.592126 1.8023734 -1.7198533 6.264511 1.9529243 5.97194 2.8299584 -2.7407732 -0.13534373 -2.1270623 -4.230392 5.4976673 -4.7503576 0.24385113 -2.2379916 1.5797848 -3.989805 8.9145565 2.4847698 0.34752864 0.19245467 -4.696831 3.4795058 -0.5395285 -4.276807 -2.6198456 -1.3923544 -1.1521351 -5.4357896 4.969484 8.010686 3.158233 3.8580031 1.1887951 -4.1914067 6.5795326 5.6443567 2.5744274 3.3695135 -1.2337722 5.6769514 -0.5008388 5.8723245 2.6283581 5.001493 2.0952725 -2.430592 -1.7254624 -12.818927 -4.007277 2.0890257 -5.8031645 -7.6915293 -1.4984221 -5.5294523 2.8305838 -4.3602047 -1.840647 5.080984 0.73503953 0.49544913 -1.5544037 0.10952948 8.892716 -1.2939348 0.26495218 -2.4400487 1.4556968 -6.432615 -4.4899187 -1.7272472 5.71056 -0.30435124 2.2526445 -2.0837317 0.209365 -1.5562317 5.8736525 3.411657 2.1939692 1.5259173 0.9953147 6.356742 -0.44272283 -11.191564 -3.2361336 -2.3211024 -2.5128179 -2.6119015 -1.7314485 3.2516139 -0.31988558 -1.9238702 1.4169074 1.9703041 1.9919083 0.7886485 1.6437794 4.264288 4.699663 -1.3645525 11.267309 3.7214618 4.7117643 -5.9290085 0.6015931 2.083801 2.519518 -6.609754 -2.3468642 0.20184718 4.7246833 -7.147307 -1.5871183 -4.5557632 3.6699786 -2.505532 3.2161 -0.90654933 8.819944 -4.0702567 1.9605541 -5.365738 -2.9658391 1.6334071 0.5853151 2.7992525	2-oxo-AMP(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-oxo-AMP. It is a conjugate base of a 2-oxo-AMP.
751	-0.58562887 3.1415367 0.06654778 -1.2411814 -1.4807533 -2.8261242 -1.127324 0.57731146 -1.5495741 1.3624415 2.2466302 -2.170967 -0.62758213 1.4321738 -0.08708696 -0.32876557 1.1806759 -0.14336349 -4.5620875 1.6949246 -1.8674533 -1.7226998 -1.0975964 -1.3259461 -1.8140836 0.3434189 1.2177116 2.0559244 -0.856309 -1.3298899 0.1774599 -1.4730428 -0.9756923 1.3755829 3.2429776 2.6077542 -0.15226674 1.4393171 -0.72387135 0.85335505 -0.16034259 -1.1143062 -0.43517643 -0.03900753 -1.7098765 0.7962986 0.70310056 0.8011863 -1.0594846 2.4535205 1.894149 0.8396521 1.4779886 0.32211706 0.65332454 0.28010535 -0.23738049 0.95642525 -0.6886274 -1.004565 0.38493842 -1.8486521 1.6224806 1.9365284 -1.2010065 0.66480726 1.697102 0.628866 0.24248895 -1.1396377 0.7920879 1.4861448 -0.85299647 0.112143576 -0.84035814 0.13268645 -1.50444 1.666286 0.5991915 1.5533164 -2.1123421 -1.1248497 0.37070918 1.1346302 0.6560559 -1.5077894 0.6671401 0.5340855 2.7479644 -0.43408978 0.02685681 -0.6118311 0.10652515 0.16485433 0.094968244 1.3543181 -0.19352257 0.28388885 -1.0193149 -0.06806809 1.3364477 -0.14967647 -1.9921442 -1.7894981 -0.08524665 -0.21617924 -1.6702071 2.0854726 0.8058791 -0.07509494 -2.1699204 -1.2700622 -1.3575759 -0.77473015 0.9420588 -0.7701168 -1.6051304 1.6497777 0.9403039 1.7596207 1.3169429 1.1850035 -1.7903163 -0.33480257 0.6062064 -2.0849507 2.1106327 2.6192138 -1.6908326 0.2886449 1.5829563 0.71598583 -1.246659 0.6601478 2.188141 -1.0685694 0.13693847 -0.49436516 3.467519 0.59059507 -0.8020669 0.042744428 0.59000623 2.2494097 3.029016 -2.5677044 -0.64489675 2.0401912 -1.1795355 -0.0189417 0.8248862 -0.22298035 -2.8760915 0.5701911 0.54878324 0.3680654 1.5127388 1.5520126 2.4876168 -0.6929053 -1.9458357 1.2491816 0.064790964 -1.082923 1.5100179 -0.13125779 2.6183422 0.29134038 -0.43966156 0.67770135 -0.2811835 2.4762664 0.64002115 -1.0460366 -1.0877591 0.5127062 2.9702635 1.9419318 -1.313103 -2.2781386 -0.41975203 -0.48961645 -2.5341244 0.48598975 1.1523969 0.13583474 0.14625801 -0.64914966 1.811725 0.7774553 1.5380119 2.197237 0.6488508 -0.3677554 0.22300667 1.4654342 1.319324 0.5281336 0.57574105 -0.029382855 0.06767452 -0.11299771 0.9841456 0.995245 1.517657 0.20706204 -0.4336256 -0.29194695 1.5101076 0.58844423 0.89023 0.49555826 0.4059906 -0.8244863 -0.48723617 -0.30815575 0.17637761 -0.41922203 1.1926668 -1.461514 -0.7671186 0.7784078 -0.09541679 1.9362415 -1.6087378 0.11356452 -1.5117311 0.9419584 -1.1753557 1.5368398 0.14318663 0.37149605 0.07573406 0.077830076 1.16585 -1.2902457 0.61977315 -0.3791808 -2.0519905 -1.6561447 -0.8554678 -0.7816254 0.8593892 -1.2646111 2.2930305 0.91208375 -1.8460867 -0.14746162 -0.9197199 1.6742306 1.5835023 0.7833977 0.37379897 1.2968681 0.6764562 -2.0833733 1.3993857 -1.2977066 -0.5576154 0.9506947 0.31612512 -1.4251795 -0.010224894 -0.69675636 0.019670509 0.60927045 2.2026668 0.1727664 1.9143763 -0.6699237 0.18830568 -0.040220052 -1.571207 -0.56418025 2.0564513 2.7229404 0.2527684 -0.46200424 1.2497406 -0.09664199 -1.7857444 0.590943 -0.598958 1.0747108 2.6221044 -0.6522234 -0.63904625 0.3215463 2.2058456 1.3234155 1.0466511 -0.7668174 2.5078056 -1.5341628 -0.35196066 -1.1913409 -1.2000165 -0.28044245 1.5014307 0.24707976	Glyceraldehyde is an aldotriose comprising propanal having hydroxy groups at the 2- and 3-positions. It plays role in the formation of advanced glycation end-products (AGEs), a deleterious accompaniment to ageing. It has a role as a fundamental metabolite.
70697841	-1.1013741 1.4540448 -2.2018378 -1.849698 -5.2014284 -5.1036844 -2.4814975 2.6440628 0.8440543 5.4873443 3.836732 -4.1114326 0.9859217 8.08464 5.28489 -1.2892151 8.946449 -1.2186775 -10.853265 0.80419326 -2.2132134 -6.55589 -0.9761448 -7.320384 -3.0467405 -1.1736861 2.2263951 11.179335 -2.7392688 -2.7581522 0.62107927 -1.2598593 4.991916 5.8796115 4.357677 4.226337 3.4653275 2.2929885 -0.28852427 0.0005883947 -0.76093876 1.9136064 1.4180117 -6.7207785 -0.458698 -2.1201565 5.4066443 -2.2893386 -0.07761749 6.8719535 5.8420043 -2.5364635 6.823796 4.136039 4.3935404 3.7534685 -4.7204747 -1.929258 -1.5683908 -3.0372415 3.346259 -5.2164383 -0.30243483 6.203231 -2.7788367 -0.50956345 3.3942661 1.7389046 2.022496 1.1805425 2.064625 2.8240738 -5.9191465 1.7967479 -0.16843319 -1.2047335 -7.19887 5.124396 6.21912 1.3293717 -1.2802194 -0.85748684 0.61613524 1.7719687 2.0803638 -2.6572 1.0025696 -2.0307353 6.338371 -1.1402918 -1.0636727 -2.1441717 2.3358853 1.872485 0.61291 1.2436455 4.4094033 2.7448525 -1.2914052 -1.4336765 1.6144626 -3.9589684 -5.541832 -1.2476648 2.370665 1.5036241 -2.5274434 0.012455225 3.4070125 2.5022125 -3.1672583 -1.0618868 -4.4481378 -4.2161813 2.5603058 -4.1785483 0.15950508 1.9231938 3.7998037 7.7298074 2.7003024 0.09487271 0.9578012 -1.4436247 2.963974 -7.9269257 6.962927 5.2243195 -3.4955733 6.787399 2.7582004 1.5224957 -9.505791 3.7034254 8.916229 3.1141539 -0.94199795 1.091347 8.857633 8.273872 -6.9113784 -2.0461833 -0.88864434 4.500063 7.9991975 -12.298565 -3.2169511 2.1299152 -9.04001 2.5645983 1.7531939 -3.7721095 -12.452707 5.331391 1.0272094 0.3089879 5.312604 3.8564904 5.9166517 -5.6696825 -5.685947 1.4310764 -2.3773928 -4.816005 1.093156 -0.36872625 7.784147 6.63794 -5.892629 -3.3152514 2.4176488 5.866354 4.2619643 0.4025823 -0.8389633 -2.750495 6.127862 7.9395432 -2.7466736 1.3850522 3.1201413 -2.1909683 -6.8480797 -1.2691735 3.2440207 -1.6225681 -4.2446055 0.93205655 0.44917417 0.87919986 2.5636828 1.4335424 2.4147437 0.5990944 0.4190321 1.7818799 3.5948508 -3.3236527 0.8202928 1.9262576 0.5974793 -4.167579 1.9702289 4.283614 -2.9143903 0.5849954 0.738523 -4.0830536 3.9596674 1.9813337 -0.30947354 4.675335 -0.5546261 -3.6039548 2.9903095 2.589642 -0.5104966 1.4331554 3.7494707 -1.2240402 2.0919204 -2.4269695 -5.6329746 2.278593 -6.015827 -1.4452031 -0.10292102 1.4821167 2.6149137 -1.123087 3.6795392 5.9428105 1.3456123 -1.5860775 -0.40822604 0.40856135 0.4833753 -0.66099375 -2.242469 -4.7798157 -0.43047014 -1.1757052 -2.653433 -0.85049736 0.053525135 0.58636343 2.6538076 0.09345797 -4.1541295 0.4059549 3.3028066 6.7090826 2.093435 2.7576349 -2.0884907 -0.45714167 2.9927878 -5.2126026 -0.10265207 -1.7436363 -2.8917236 -2.8861287 -4.032155 -0.09400734 -5.873342 0.77769935 2.5418155 1.7312586 2.6039593 1.7833929 0.6679444 -3.2528892 1.3098334 8.17541 6.453022 -1.2634126 -0.5905361 4.6190495 0.6350125 0.62190014 -10.493914 0.66623425 -5.2051487 3.0982945 5.0943365 -5.5452123 -1.8278366 -1.710883 8.097439 3.8701372 4.6668434 0.1658576 9.474071 -1.751044 -0.8475225 -7.937071 2.2827632 1.2655432 3.2288055 3.5787385	Trans-2-hydroxyisoxypropyl-3-hydroxy-7-isopentene-2,3-dihydrobenzofuran-5-carboxylic acid is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxy group at position 3, a hydroxyisopropyl group at position 2, a carboxy group at position 5 and a prenyl group at position 7 (the 2S,3S stereoisomer). Isolated from the rhizomes of Atractylodes lancea, it exhibits cytotoxicity against cancer cell lines HCT-116 and MKN-45. It has a role as a metabolite and an antineoplastic agent. It is a member of 1-benzofurans, a hydroxy monocarboxylic acid, a secondary alcohol and a tertiary alcohol.
7021428	-1.9912856 3.7241569 -1.3981369 -3.101851 2.7921374 -5.7506566 -5.0528293 4.1516833 -4.0540047 2.1287956 2.8448892 -3.471814 1.0890431 1.1238735 1.674066 -1.8417714 1.5687555 0.7497004 -6.5266423 2.621628 -4.364023 -2.3162606 -0.18735343 -5.184515 2.1317112 0.49986073 -0.7797023 4.172271 -2.5333045 -5.0827684 -1.1544948 -2.4673247 2.3365731 2.7951188 -1.0358869 3.2990696 0.8388034 2.8967273 0.59042144 2.4149244 -2.3331995 1.380725 1.4425198 -2.5198405 -3.3477936 -1.2949352 4.6306586 -1.1807055 -2.0971038 3.2196965 4.0603776 0.81357354 2.7533314 2.203228 -1.4993252 -1.6886148 -0.9871806 -2.7582655 -3.2348452 -1.1444067 -0.5526202 0.7716406 1.9012852 0.6747307 -1.8584608 2.0998843 0.16620608 0.49188763 -1.0059139 2.0927498 0.5859796 3.4609098 -2.858329 1.3427305 -2.8238235 -0.6090565 -2.9764314 3.2264702 3.759251 5.6138363 -0.17327967 -2.7705936 -0.35680205 1.1713023 -0.4675133 -1.0630975 0.7898407 -0.65276194 5.7694225 -1.4612174 -1.3617625 -3.4106343 -1.8468282 2.8089187 0.43732005 0.75052166 0.20641007 -0.65761065 -4.9059587 1.395971 -2.6569242 -0.87567174 -2.7506676 -1.5272288 1.4111371 -0.43458843 0.43945593 -4.756255 1.6396453 2.2006648 -3.8684804 -2.912022 -3.9205992 -1.0202234 4.0919085 -2.880743 2.8604808 1.2642394 0.010027081 4.821514 1.0602236 -1.4116333 -3.7985964 -1.0324422 6.0224447 -4.7286377 3.787837 5.9718337 0.47550744 1.6713773 5.187309 0.32571438 -4.310371 2.0636797 4.3260612 1.5848792 -3.4741826 -4.0794697 2.6206384 3.8127782 -0.96002173 -0.50409514 0.63273615 3.892774 7.513792 -5.3304296 -2.3222835 3.0038054 -6.393847 1.6143045 7.7562513 -3.6265821 -7.293453 1.7670125 -2.337423 -0.032446682 3.5719028 0.26167214 2.3036802 -5.955602 -2.3568027 -1.5849462 -4.503793 -2.6415894 4.5070496 -2.9951026 7.1847568 3.0990028 -3.035312 -2.5663605 -0.34947988 -1.4533911 3.7608166 -0.75288 3.3036647 -3.7825396 4.789203 0.60910165 -6.98067 -2.4423532 7.0893908 -0.6599643 -4.043658 0.25267136 4.5748158 2.4765828 -5.02481 1.5819612 -2.4099221 1.3232913 7.433907 -0.90658516 -0.6761529 -2.3553374 -4.885214 -1.6131759 2.2258725 2.1321049 -0.33856395 -1.8959364 -0.41526112 -8.231463 2.385704 2.5094066 -0.42794532 0.7827721 0.79115134 -0.49117017 4.051409 2.8639336 -1.0353751 5.474359 1.0095904 0.69652057 4.07703 1.6193136 -3.9776495 0.8809292 -0.41539866 -1.4683838 2.4787683 -4.044454 -5.849758 -1.6869733 -6.3873835 1.2097086 3.4686642 -0.66896915 -0.18135843 -1.6865836 0.38665769 6.573087 -0.70912075 -2.8750138 -2.0364847 1.4916155 -0.07503055 0.9263979 1.8777268 -0.95281637 0.601016 -2.4281137 -1.921098 0.084127486 -0.05388038 -2.0944939 2.993036 -0.43593758 -3.8274555 3.0566645 3.0451112 4.521184 3.1087503 -1.0340782 -3.8803356 -0.19873685 4.330062 -3.3592944 0.49109444 -5.2645164 -0.48059577 -3.1346965 -3.173504 2.762653 -2.8007452 -0.9490067 -0.9717294 1.3178818 2.0449579 2.0882833 0.41663086 -0.22897017 2.6660726 5.61545 7.357623 -2.1735587 1.3214563 3.3358395 0.52708864 0.3468721 -5.532704 -5.733822 -2.0483491 4.2350264 4.07753 -2.339332 3.476661 -0.87589663 3.931223 -1.223935 3.9023783 -0.124506496 5.0541763 -1.5104437 1.5900307 -4.3269086 1.5927175 0.60340697 0.99180126 3.44741	Beta-alanine 2-naphthylamide is a beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a beta-alanine derivative.
91858229	-2.06359 9.764977 5.7807636 0.36359107 1.2713976 -25.142185 2.3400419 -0.9788817 15.641001 4.5448327 -1.8791751 -7.1039715 -12.080435 10.155642 6.147769 -2.7250433 6.449723 -9.716505 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.2050831 6.6143055 2.3704214 -6.76058 2.215778 -1.1922061 4.4125423 10.648258 21.612856 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676755 -14.919445 3.7696128 -2.4118617 1.9644978 -3.5888467 1.0260633 -0.81063986 7.9482026 -1.1845601 25.397507 8.108898 -3.349309 11.587835 0.17547335 18.08666 0.9401362 -4.9625025 10.897421 -4.1309495 -2.1105661 4.8483095 -9.430394 0.4831769 6.7329583 -6.5756145 -1.121744 4.051073 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708821 6.0016317 1.5792539 -7.4808197 -18.778946 14.542602 -2.480696 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109304 12.039173 3.2024045 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096896 2.4569402 -0.78678226 -6.3797154 10.57263 4.461856 -0.024191007 -4.386026 10.69521 -0.51425904 -16.574554 -0.29122806 12.221344 5.652648 0.42368233 3.583502 2.7334886 3.9864655 -8.208828 7.665515 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117586 3.396108 -15.278109 -4.696921 5.992447 -23.533451 17.787853 9.365388 -15.563067 9.612424 -0.7951472 4.718785 -12.701147 17.519432 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.96265185 5.6210523 4.1253657 26.930302 -7.1906304 -10.440323 18.550915 -15.2528515 3.3031316 12.598665 4.562931 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.481809 22.842836 -5.5613875 -20.946596 2.0220387 -9.382184 -0.96448976 7.034372 -2.9003055 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.460656 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.661696 -12.485177 -0.47631443 1.7753136 -5.0790567 5.563492 -11.128672 3.0854442 -2.3031795 8.164759 6.598734 2.4498444 8.263756 0.97093815 10.112075 1.5765295 1.5789735 2.1994355 2.138904 1.7463208 -1.2668688 6.7114873 15.190017 6.910498 -1.4055619 -4.0766892 0.34784514 -0.34836125 10.170877 3.3217762 -2.3562274 -10.27143 -4.705947 -6.9560122 9.837888 -2.529979 1.1038871 6.3642783 -9.171962 -3.1189172 -3.2493124 0.24292322 11.618441 -4.1640487 -12.765195 -11.9555435 2.1107733 6.83987 3.8187387 1.3634396 2.7606924 4.4620786 3.4438949 -3.9811432 0.82010084 14.689735 -0.36644745 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091952 -1.1593832 11.16553 3.4968185 1.2921618 -8.9001465 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835399 -7.0151844 3.6926045 -0.102335215 2.2739282 -5.3609977 9.611773 4.8704286 10.340719 -1.1075387 0.85023534 1.7847211 0.47953257 0.2612836 18.720427 18.864527 -0.7134429 -8.496693 8.579224 7.490247 2.326954 -4.950394 1.5994399 -0.8483986 11.908119 -10.640167 -7.5221286 -6.212194 14.596338 5.00286 3.7617486 -6.518439 21.487715 -1.0365297 5.612374 -16.556736 -2.1216745 -4.9427714 9.6094475 4.8768277	Beta-D-Galp-(1->2)-[beta-D-Galp-(1->6)]-D-Glcp is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from an allolactose.
165527	-0.6736565 2.5126648 -1.3771741 -4.155244 -0.21864294 -4.809136 0.19719058 3.7828941 -1.9134035 1.0121163 1.1244261 -4.7680583 0.58353007 -2.8422742 -1.4832809 -3.1966178 0.11224154 -0.30241197 -5.707134 3.461681 -3.8599043 -5.255251 -2.2188096 -5.5080214 -1.0839694 2.6634886 2.588391 1.4077482 -2.8643227 -5.3333073 -0.9175292 -2.0428827 1.9513161 4.8619876 1.6921192 3.8888433 -0.66982806 4.9295297 0.9072678 6.013943 -2.9146874 0.19154713 -0.5392387 -0.71190476 -6.009932 1.1730795 -0.7051716 1.4541223 -2.3529978 3.4168146 2.9042225 1.6039144 0.9320544 3.2735918 2.7830133 -0.16303799 1.5348859 0.26907408 0.20876256 -2.3815665 -0.13770139 -3.1253989 4.085473 3.9879706 -3.0010011 2.3128643 2.5630536 1.3463852 0.56445515 1.2755018 2.0576546 3.306978 -4.0542026 0.7005214 -2.3460245 -1.4035916 -2.4235542 0.34886587 0.3297596 3.092231 -4.2230196 -4.007978 -1.3820729 3.2315729 2.7420537 -2.7062404 -1.2705436 3.1203094 2.9185617 -0.4257064 -0.74379736 1.038948 0.2418717 3.7584887 0.029478807 0.7922235 1.087846 -1.9197568 -1.8650186 0.32199 2.0659862 1.3241997 -2.9984 -2.5541701 -1.3112745 -0.90833503 -2.1353772 -0.25239933 -0.7422875 2.3724427 -2.4768124 -1.0494088 -3.65436 -0.0002528131 0.22804362 -1.475794 1.6531131 2.7483027 0.52526665 4.0370646 1.4484959 0.07263966 -3.3527665 -1.1166244 0.70736676 -2.7829282 4.668459 4.823959 -1.504704 1.0776285 4.9100018 0.688957 -2.5186155 2.6171029 4.304701 -0.7548637 -1.0866724 0.45968908 9.297241 -0.019208834 -0.5922093 -0.41716 1.09802 4.171937 5.735751 -6.796888 -2.503759 3.7326322 -3.0691166 1.3238024 2.0815892 -1.2540121 -3.6958232 1.3909514 -0.3737352 1.2258265 6.020897 3.635374 4.552646 -1.4645829 -6.450095 0.37618092 -1.8550192 -3.0491652 1.1166531 -4.5062833 6.547729 2.815534 -3.4364593 0.5396013 -0.5782562 2.0457344 2.2556171 0.7163462 -0.24087898 -1.0164235 7.633911 4.473171 -4.946637 -5.6284943 3.7684603 -2.2202013 -4.602065 1.9026619 4.4016495 3.2433517 -2.3079019 -0.32992324 1.8486747 2.8370922 4.68118 4.218819 1.4116884 -2.625123 -2.1271408 1.0412636 2.3799117 2.7384386 1.3800368 -2.0437632 -4.869376 -0.89042515 1.2890627 2.9796913 -1.2314979 -1.7741385 2.507554 1.449712 2.615368 2.6303144 1.0341578 1.331701 0.23007737 -1.5976086 3.2978518 0.46214333 -4.971775 -1.5220009 3.7559907 0.08632214 -1.0075401 3.797466 -3.6712997 3.4272404 -6.154261 0.69554085 -2.2287781 3.1777651 -4.2116075 2.2164845 -0.17873439 2.0041518 -4.819717 -2.984268 1.0496008 1.4039686 3.1855812 -0.10322809 -1.3105224 -0.66507703 1.3347088 0.25401565 -0.9265361 0.37462446 0.99360144 -3.378438 -0.37728155 -1.2705834 -2.8445332 0.8517306 5.5539827 1.4060931 -1.6052006 1.5634768 -1.9367211 -0.19145004 5.09243 -3.0220158 0.3048704 -1.2037708 0.46455786 -5.1698017 -0.4180402 -0.2605522 0.8391464 0.47750995 2.9965997 0.83555174 3.4582825 -3.0442688 -2.4414513 1.0368686 3.6297753 3.2879224 3.6039743 0.25768095 -2.1922069 -0.9538521 -1.5524654 -1.2980721 -4.185568 0.33865917 1.6653327 -0.28966296 4.034857 -1.4011209 0.6259024 0.6960907 3.499646 -1.0822878 7.140943 -2.7211847 3.7753596 -1.2729225 -1.2023365 -5.303534 1.5387434 0.38229227 4.249748 2.9640157	Gamma-Glu-Gly is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of glycine. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Gly(1-).
5497112	7.69346 23.486872 5.1612916 -9.611616 7.0833244 -26.117197 -5.4117064 16.843857 0.78596693 16.556181 20.05869 -17.450386 1.4276763 8.525581 6.022908 -10.182715 9.363199 3.5978806 -38.61559 14.122276 -20.01665 -18.09003 -18.085554 -22.496964 -18.250748 11.028843 4.762331 23.801506 -10.339642 -16.951332 0.32170045 -2.965647 2.3227994 18.556019 25.563137 11.633979 2.4022527 25.615637 -0.42174694 6.6436625 -11.553955 -5.3913164 -5.9392014 -9.04627 -24.641956 1.2901726 6.4259644 1.8818114 -3.3299239 12.82926 24.233248 2.726845 16.440754 14.720376 19.743118 -9.695363 2.1620634 -0.88806176 -7.3963437 -15.687525 4.1523557 -18.425095 10.856614 24.603184 -1.711282 -0.4880079 5.625348 0.8903448 8.202543 -0.52345365 2.0554829 5.817737 -23.225758 11.504242 -1.2723885 4.629557 -18.530537 14.203492 7.720805 7.015412 -11.391851 -8.9274845 0.6885101 15.126515 2.8081963 -2.647549 12.586785 6.739347 23.131594 -15.640446 -2.7120452 1.5264838 12.83385 1.9088027 -6.5342994 -1.7620114 14.415163 -2.1781666 8.85897 6.9310355 12.8226795 10.949536 -15.037536 -2.0669022 -6.3262444 1.8707397 2.2551658 0.85562986 10.665636 26.648766 -20.448336 -1.3933138 -18.24229 -5.1184707 12.895682 -2.171099 -6.3876166 5.8666606 17.121202 19.497686 25.433191 0.31311074 -24.701519 0.0011794455 15.595112 -32.524956 32.793537 22.34578 -5.610013 26.468039 19.851484 -4.4631877 -19.89603 20.932339 31.376032 -2.465666 10.473482 1.3077215 34.129856 17.965172 -4.669604 -4.618428 6.089979 19.14869 32.715614 -32.23705 -10.087729 32.36306 -29.610704 3.9771812 16.293858 -0.6972939 -29.029505 6.1453686 -10.340361 7.5945272 20.90492 26.524158 33.187107 -13.488527 -20.790508 4.0611925 -24.356056 -13.353141 14.351698 -9.706687 31.525587 18.356586 -17.815763 2.1363623 8.298933 16.474268 11.472858 -4.710391 0.59984267 -5.396651 32.04905 11.049894 -8.6174135 -9.144861 1.8425833 -1.0744668 -8.999363 -1.4564627 20.521019 4.2903557 -3.5901797 -5.2625566 5.8143544 3.3574872 16.064177 19.063248 2.665423 -5.990069 -3.6728091 10.424082 5.0589714 0.23650035 1.3531674 -0.22076266 -9.74076 -9.77323 14.142961 16.109724 4.6336517 -1.1976854 2.641493 -5.5057383 12.662194 11.857825 1.2746677 5.8701634 4.888386 -3.385077 3.0035167 9.795479 -7.2177854 5.2754364 17.452879 -4.437712 -6.35351 -2.9591336 -11.7649975 11.022467 -27.542744 -7.179889 -10.499062 0.8279137 -1.8719236 2.196147 1.6063888 13.1146345 -8.819468 -8.347995 0.0803804 2.3311396 24.635593 -4.889483 -7.567001 -7.2089205 4.1257725 -1.3805158 0.33316758 -6.4341583 12.276839 1.0816221 1.481406 -9.713313 -6.4959164 6.4099064 18.97813 7.5979247 4.3901753 2.304867 -0.12039475 5.0348654 9.881123 -23.782093 -11.116168 -6.410626 -1.1742566 -12.587329 -6.7488203 -5.2084064 8.983948 -3.1601474 11.399903 -1.2281188 14.184114 -8.22893 -3.9024293 3.6127944 12.750132 -1.003263 20.26119 14.444884 -5.2523975 -13.422644 5.5247545 -1.3442159 -2.771327 -3.9594257 -10.339394 0.44987014 17.36565 -5.2675853 0.97041154 -8.938429 13.636563 -0.021910414 17.726574 -2.9641054 18.09736 -5.8001466 5.5846534 -19.036867 0.9991497 8.799988 7.7451572 9.20122	Linoleoyl-CoA is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of linoleic acid. It has a role as a mouse metabolite. It is a linoleoyl bioconjugate and an octadecadienoyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a linoleoyl-CoA(4-).
12306047	3.0888968 3.025124 -3.5764568 -1.6265179 -2.7542887 -1.2384611 -5.8887205 -0.2508471 0.26881003 4.032184 1.041601 -3.54762 0.8307848 10.881098 1.9536533 0.40153727 3.4352343 -2.3831499 -4.4061775 4.839211 -4.383927 -4.5733128 -5.3039894 -1.8396835 -3.8167071 1.9085501 0.30519184 8.611034 -0.34985065 -3.5051162 1.6680146 -0.55731535 -1.4601963 4.074153 6.4830365 0.38228723 0.2866128 1.8683349 -4.5932207 0.1167169 -2.027169 1.9652505 6.8259993 -0.9381286 -0.3240937 -5.0300293 2.909296 -2.1151779 0.24406649 4.6595373 4.964999 -3.4866111 2.907585 -0.19442265 2.2065163 1.6537311 0.5595623 1.3432736 -0.7764569 0.47499657 2.0012355 -4.305902 -2.015491 5.7408414 -1.4609642 -0.6856793 0.38983494 4.2986903 0.17927611 -2.0745895 -0.70519114 3.8926806 -3.298023 -3.695559 1.2160412 -3.0124419 -2.6195476 5.6753955 4.330272 4.75858 -1.1817254 0.35852787 2.207279 4.557838 1.2938204 -3.8713257 3.1210568 -3.6997979 9.183878 -4.158314 -0.8818774 -0.41957903 -0.47042775 1.1868218 -1.8018154 3.8987162 -0.5235737 2.8076944 -3.3008583 -0.48811474 0.5328078 -7.1015058 -4.592722 0.5992321 4.1726007 0.18729201 -2.3222804 -4.1345854 -2.013074 1.4871284 -2.439789 -0.480473 -1.0486536 -0.7523289 3.5682743 -3.4396133 1.6879096 0.5925399 3.4535022 3.614235 1.8584163 0.99542195 -1.0574851 -0.6806642 4.101749 -7.208955 6.463821 1.8731089 -1.5916431 3.9914186 5.4065824 1.6438773 -6.9688315 1.2095989 5.1556625 1.989685 1.9921505 2.8499126 4.554497 5.2198396 -3.077452 -0.25106597 -3.0507228 1.3169671 1.7946482 -4.462395 -1.5868953 1.8532431 -4.275405 0.84676737 -2.591127 -2.982317 -6.569736 2.6265519 2.5732503 -3.1318042 2.8148332 2.9006226 1.6075449 -3.1926157 -3.1903694 0.8843746 -3.4157348 -2.732346 -3.250322 -0.6105735 2.0546885 1.7541206 -1.8281701 -1.7925143 -0.94460034 2.655565 1.2129796 1.7789387 -1.9022896 -2.7958841 -0.57292235 5.711526 -0.6402333 0.715366 1.4888221 4.117313 -1.9960055 -1.4417121 2.1756015 -2.5254123 -2.9830203 1.88836 0.47702348 3.0151474 2.9825478 2.6217957 0.9701697 -2.3214624 0.28887373 -0.9229919 0.91994405 -0.6889802 1.7439592 2.757063 2.1231797 -2.048517 2.4158142 3.6897154 0.5179186 1.8245949 1.8407168 -2.4562519 1.3980104 3.188161 1.5278614 -0.20706326 -1.9539576 -0.8007604 -0.66809523 2.5130816 0.04785812 0.10992211 -0.6948394 -2.5847425 1.4545124 -4.4720926 -2.1782718 0.4031561 -1.9800133 -4.0745435 -0.73260146 -0.5724434 -0.987423 1.0567882 1.8182366 1.6516116 4.1399193 -3.2547781 3.2373605 0.61341774 1.2940888 0.6028997 1.1252853 -3.50423 -4.1614304 -0.90911555 -0.88345647 1.1213272 -2.0162811 -0.929816 0.05520509 1.5963211 -1.5708493 -4.3701816 0.14598478 2.9819999 0.12577178 1.5543749 0.4139744 2.5063381 3.1597655 -2.329555 0.7427653 0.9266548 -3.6945472 2.5307374 -4.769152 -1.2675364 -5.4168983 -1.0391855 1.0986202 -1.4776194 0.0060551763 2.0144272 -0.6480872 -1.9220545 -3.033456 3.1105704 2.3312204 -5.2060585 2.1698608 1.6669202 0.46400785 -3.1046999 -6.359667 -1.1683133 -1.1258742 2.9617457 2.0379248 -5.0472345 -5.1524277 0.37515205 2.779884 2.4541364 -0.96671134 -0.1599138 6.7545557 -1.7852199 -2.998665 -7.7208443 1.2768831 -1.6583405 -2.6627488 4.1034617	Alpha-muurolene is a sesquiterpene that is 1,2,4a,5,6,8a-hexahydronaphthalene which is substituted at position 1 by an isopropyl group and at positions 4 and 7 by methyl groups (the 1S,4aS,8aR-diastereoisomer). It is a sesquiterpene and a carbobicyclic compound.
25241487	6.3348675 8.638473 -2.0906565 -4.3237224 0.32780135 -6.000368 -11.749109 4.6165943 -8.967791 7.9395466 16.643469 -11.129927 3.7533689 13.847961 7.7378135 -8.814957 10.004268 3.406364 -12.475742 4.1139865 -2.5666084 -5.7755995 -2.8397253 -5.328961 -1.9846544 -0.276472 1.4986366 13.087762 -5.1883783 -13.337503 -1.7943066 -2.8358283 -3.1598804 4.1891975 6.4209156 6.977357 3.7243025 2.988877 -1.6986449 -0.81139576 -2.1599882 0.64419836 10.448799 -6.5068946 -3.9988072 2.376755 6.1874256 -3.8648717 -0.06936094 -3.6005864 8.878561 -0.039020747 5.332773 5.218254 -8.263762 0.98320854 -5.752971 -2.3264174 -2.4937549 -2.655569 5.288235 -1.7771811 -5.152746 6.9632616 -0.70618194 1.2136989 -0.1384159 -0.046005197 -3.2151728 -2.7434814 2.5448833 -5.1744685 -5.862314 -1.8867798 0.036472294 -2.9778004 -3.5931206 11.194808 8.905024 12.058662 6.684629 -0.0746987 -0.5259094 10.3749695 -3.6338959 -0.18577556 -3.5170078 -6.7603555 12.042469 -3.8344007 2.1760767 -3.880503 1.6554687 -1.6506172 1.8242757 6.780169 -1.6077807 3.600186 -9.925962 2.6205971 -3.4474547 -8.429548 -5.2618265 3.4299872 -1.9824946 8.475087 0.55642205 -6.098577 2.0685365 5.6450186 -5.860551 0.6397336 -9.620802 -10.873346 5.2917767 -1.3637513 -0.8137514 3.726117 1.5214579 14.707775 8.546805 -2.9295943 0.77345747 2.8939052 13.104266 -16.627283 9.78043 5.342028 2.9314501 7.600806 7.160302 -4.558502 -9.1632185 2.2287982 9.46563 3.0728247 -1.1319494 -3.2542984 5.9750276 10.848639 -5.593745 3.6989644 4.380835 1.1049103 12.13587 -10.706705 -10.11458 5.835711 -4.6885047 -2.2951384 5.1280017 -9.454939 -13.655981 3.204369 1.898709 -6.1299524 -3.7413502 3.2228193 8.778173 -6.893405 -0.67021084 4.3616753 -5.78891 -3.4115043 5.4588203 2.0981588 12.2314205 8.834919 -5.2849755 -2.6236145 3.15528 7.560829 3.2908158 3.410617 0.02339466 -0.5363554 5.919763 1.9145193 -8.27892 1.1757076 6.770233 2.7701902 -10.148559 -6.733672 3.559751 1.5510182 -15.182483 6.9592557 -4.598709 0.47261763 11.875904 3.1517797 0.1931868 -3.9882143 3.0597208 -1.2711209 7.587139 -2.1166604 4.0557394 2.6509 7.56727 -7.8823185 0.8301204 2.6889896 0.44257036 2.2809143 3.8678684 -8.769016 8.883876 -0.266922 -2.7896724 10.155716 4.912487 -1.3073174 7.677839 -3.0784287 0.58630466 -1.8412868 -1.1746911 -2.6305656 5.843083 -5.7958803 -10.016752 -4.8872833 -8.219044 -0.00011245161 2.6763542 -4.171988 6.4266095 1.1673062 5.853346 11.617235 6.7496643 -4.7442 -0.6799714 -3.940387 -2.131046 -2.6487617 -4.4054623 -10.712261 -3.4072847 -7.103084 -6.6449356 0.7362539 -5.1628556 3.473927 5.8456345 3.4857109 -7.04217 4.5924077 3.6545994 10.773543 6.0316277 -4.8959465 -2.7319758 -2.715958 6.0679946 1.0644132 -4.6064243 -12.657914 1.7669466 -4.4833107 -10.962194 1.7508185 -6.364257 0.27346122 4.470942 2.3560176 5.5944123 2.678877 4.0501313 -7.4432163 1.0644418 15.079344 5.7809567 0.4278112 2.3025365 14.2917595 1.543077 -4.7628717 -13.148976 -1.8688751 -6.2215357 7.876251 6.0154138 1.95119 2.2725315 0.46707004 9.145785 5.9910235 6.6513667 5.7157807 10.05379 -0.5317707 3.0462687 -5.5315433 0.5600227 3.9281578 4.717165 5.727687	C5-indocyanine is a C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is an organic iodide salt and a Cy5 dye. It contains a C5-indocyanine cation.
9547976	1.3724449 10.572916 -0.865101 -8.038481 -0.831143 -13.169562 -11.261462 4.5188937 -6.7206073 6.875468 10.1770315 -8.738431 -0.832852 9.744154 3.5360994 -2.7590456 2.9707057 -0.4223301 -15.25083 9.135211 -12.917819 -5.5808263 -6.1666374 -9.885901 -5.706047 -0.44841203 0.6770313 14.1143875 -4.4468656 -7.5660577 1.6083091 -3.856485 -1.4148066 7.566196 7.578182 5.559375 0.7547589 7.740861 -3.9815867 0.96651614 -6.785796 0.68438935 6.0901327 -1.6098617 -7.193713 -5.6331353 10.038427 -3.0110223 -3.0284152 10.198246 10.944975 -0.10795066 7.2288966 3.150468 1.5451517 -0.47429293 -0.53058374 -0.47841918 -8.40356 -2.0915117 0.096041486 -6.076238 2.1439333 10.658406 -4.6651397 3.5989227 2.2353363 0.29115623 1.0127463 -0.06701121 -2.659199 5.994316 -5.32588 2.6849453 -3.8671417 -2.4956656 -8.042002 11.949011 7.258424 10.866803 -3.8655832 -3.5712063 2.692185 4.7348175 0.54603755 -7.397954 5.331229 -0.22986113 17.083496 -4.347228 -0.92916006 -6.5684285 -3.4934952 1.4612715 -2.0873945 4.6586456 -0.010726213 -0.81938004 -7.8044786 0.73161006 -0.8927922 -3.8908346 -9.85321 -4.6940365 6.4449496 0.40209037 -4.4480867 -5.5329986 -1.0592985 7.1978536 -9.346973 -7.3877378 -4.5283046 -3.4452405 9.567565 -5.9493227 2.8403482 6.836345 3.1732976 9.987373 4.196936 1.8871863 -10.051178 -2.2027562 11.752186 -14.581708 13.025668 11.595592 -0.9266197 3.5962825 12.034311 1.7368715 -13.308931 9.2656975 9.058382 1.7059176 0.554609 -5.277926 7.554653 4.3522377 -5.1563616 -1.0500844 0.7867357 5.26194 15.173889 -10.911352 -3.5194247 9.230506 -10.823893 1.8057594 10.638609 -6.801165 -11.948579 1.8104738 -1.4515867 -1.1178509 6.938369 4.2672997 7.8409886 -7.3747973 -9.46518 -2.1003683 -9.624576 -6.4180956 2.5091143 -4.199927 18.971874 6.4458575 -7.1525917 -1.9639788 0.5900107 3.9711015 7.595745 -0.74245477 0.20155597 -5.203449 11.893825 8.870116 -13.172859 -6.7581983 7.5658216 3.2347207 -8.707415 3.427103 6.789291 2.7339954 -4.09153 3.0277781 0.7708651 3.9953682 12.2197075 3.9630847 1.06923 -4.144349 -1.9141963 -1.5529909 5.233642 3.8588052 0.87064105 1.6742865 0.17717694 -10.347336 4.769275 8.098084 5.784866 2.7677188 2.6233149 -0.2644478 6.476866 7.9125257 0.9980934 2.857506 -0.4421143 0.05301719 2.4266713 6.1905346 -4.2929573 0.69751894 -0.69269466 -4.8131075 1.576401 -10.068289 -8.75373 -0.40268782 -10.715991 -2.1777713 2.9626315 0.76892096 -2.0172043 2.0929801 2.8654234 9.092323 1.3338892 -0.83972156 1.5412784 1.8215144 2.1457527 2.6885896 -3.8100343 -1.206052 -1.0401659 -5.384166 -2.4727533 -0.5808996 1.7664596 -2.687846 3.2165844 -1.5355123 -9.376351 0.81061375 5.0738416 8.140639 6.048802 0.9934569 -5.1718884 -0.53852314 6.8842115 -8.198234 -1.111816 -3.972122 -0.0998728 -3.2495313 -4.4050813 2.0693383 -5.6616488 -3.48128 -1.5868757 0.8340937 5.5899625 5.1756215 0.31208497 -3.53532 -1.4949602 7.4705157 20.563416 -3.3253453 2.5469415 0.98360527 0.14154896 -2.2868514 -11.66437 -8.993804 -6.143275 11.43012 10.7402525 -6.4980183 1.7634506 -2.6937277 10.194448 1.4387764 7.1008396 -1.0567058 15.839414 -7.1187325 1.2062649 -12.382787 -0.2967287 0.8653176 2.828937 7.443923	N-s-butyl-N-[(2R,3S)-3-({[(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl]-4-(hydroxymethyl)benzenesulfonamide is an N,N-disubstituted toluene-p-sulfonamaide, with a structure close to that of darunavir. It is found to inhibit dimerization of HIV-1 protease subunits. It has a role as a HIV protease inhibitor. It is a cyclopentafuran, a carbamate ester and a sulfonamide.
16759367	4.0811534 7.5493107 2.9540725 -7.582275 4.9973335 -8.989244 -3.1196046 6.428209 -3.6491833 4.395893 10.4731045 -8.901185 2.0016282 0.9789881 -0.8314445 -6.3484883 -2.347313 5.439622 -15.9811325 0.9925456 -6.2702236 -7.685619 -1.5662931 -12.187519 -7.062404 7.3582106 -0.9899199 12.934054 -7.0464015 -9.899469 0.35781598 -7.064355 -3.0987577 6.433952 10.2190485 7.8520923 -4.8599224 19.107733 -0.78702915 6.709225 -4.9383636 -6.4167814 -3.269982 -6.514128 -13.8284645 0.7573024 1.087131 2.1177554 -0.19719926 4.98419 12.324054 1.1470149 8.551994 4.260423 9.891035 -9.653618 1.7026498 -2.3537083 -3.2424448 -6.011654 -0.8931533 -12.529449 4.0795336 14.495573 4.031178 3.2441413 2.1063948 -3.5843403 7.2583895 -2.8211086 -0.5825838 1.6470581 -8.648261 8.067763 -1.7719197 2.1878624 -8.36431 7.1351056 2.384992 5.528893 -7.856646 -2.41978 -1.3229336 6.9049044 1.9038253 -1.0305669 7.625177 6.081663 16.225824 -5.8393707 -0.50816035 6.175313 7.753261 -1.5623161 -3.1337626 1.0418516 8.079842 -1.0847918 8.208728 7.6698065 8.350219 5.5007143 -4.7970657 -1.1644247 -14.102526 3.5111701 1.8898523 -4.430423 5.3146615 14.603661 -7.9924645 2.713401 -12.654143 -1.5856999 6.785688 5.0023594 -2.621139 4.2195973 7.097917 9.2769575 14.847997 2.249408 -10.250373 -0.35020763 5.0279436 -24.459929 14.562019 17.269428 2.595997 11.84982 13.073562 -7.5607686 -8.188438 7.373696 10.534403 0.7785598 6.468926 4.1662865 19.560354 2.7623918 -8.204794 1.1649328 -1.2132962 5.4749413 17.278107 -19.677464 -2.6841998 16.455618 -11.337049 1.6269735 5.933523 1.440871 -13.404601 2.3472612 -5.882153 6.5266466 7.3139577 15.064335 20.667349 -2.66618 -12.796423 5.3827324 -9.417523 -10.24461 10.540785 -2.0092914 9.303901 13.179481 -8.917856 10.026589 10.577952 15.195596 0.15515766 3.033245 -3.201443 -2.235509 22.185696 7.842982 -12.079559 -15.681031 1.7806485 2.7995613 -8.103519 -2.9585655 7.999593 5.050383 -5.3549266 3.5633247 4.3416467 8.684712 7.0659027 18.740145 -1.0925651 -2.1465914 -0.48476297 -0.43389207 2.613636 8.278751 3.4787097 2.4534445 -11.276553 -2.5517962 4.241083 5.694613 4.9794316 -4.662221 1.6388106 0.41598576 2.645181 4.5528955 -6.2097454 -3.107346 3.1372783 -9.497546 -3.0075815 2.4716897 -6.5868607 1.3986322 14.786723 -2.0524983 -4.231336 7.3396397 -7.7789836 4.8437247 -20.336878 -0.81130356 -7.004489 1.0202541 -4.886164 7.1924186 4.195464 6.5250034 -6.94587 -8.383998 3.8760407 1.6240385 15.181947 -1.1074457 -8.056097 -0.13532323 0.16551101 -0.21902409 4.7039185 -5.477974 5.8069386 2.1204119 2.099518 -0.96632093 -2.5766158 7.2985435 4.9992747 2.5633938 0.8048436 0.48210782 1.397072 -1.5707234 5.505877 -9.607073 -6.4832096 -5.2712355 4.451715 -7.1022873 0.06812438 -7.6759768 11.072536 -0.38475597 0.035926864 -6.475678 8.747006 -5.186848 -6.4991856 -2.5792916 5.997985 2.994077 6.105103 14.004531 -4.370742 -9.012787 7.6797543 -4.046864 -2.9897957 -3.5719671 -6.257809 -1.6802766 10.343288 3.0856252 4.9516754 -3.8523235 6.3094444 3.5457175 13.167842 4.450864 9.079985 -4.1492867 7.612455 -11.708579 -0.08197468 3.5025618 6.0553675 8.300436	1-palmitoyl-2-acetyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and acetyl respectively. It has a role as a platelet-activating factor receptor agonist. It derives from an acetic acid and a hexadecanoic acid.
45266643	1.9669923 2.0127044 0.67514473 -2.7942622 -2.9831078 -3.8695 -1.5983193 1.5169481 -2.2981384 2.4660373 5.753148 -2.3192494 3.346898 -0.821754 0.95301664 -2.3553827 2.2277272 -0.1526881 -4.3436584 2.3550427 -1.2727846 -2.8019156 -0.5111318 -4.537786 -3.2692409 0.56505686 3.193291 5.566159 -2.4806361 -3.6426713 -2.1103873 -1.1879668 0.259641 2.558983 4.374205 2.7766588 1.6910199 1.6941156 1.6550275 2.8984053 -0.09730713 -0.096310765 -0.37493145 -1.3137807 -1.5083135 1.9816132 0.21508005 -1.4704311 -2.3202305 -0.53571314 3.4527605 0.7693365 -0.17047097 2.1385486 0.6698511 0.5347896 -1.7778181 1.3029443 0.7494604 -0.88842547 0.895265 -0.24694794 0.23411483 2.091878 -1.9914234 1.8278325 1.9366595 1.6125855 2.9066021 -2.7314746 3.1993887 1.8642993 -3.7430325 -0.82200444 -2.4463747 -1.3144629 -4.8750463 2.0303996 2.610824 3.2696002 -2.589186 -2.1908493 -0.7500303 2.8521173 1.234361 -1.9374019 -4.435427 0.037537485 1.91308 -0.29873714 -0.21280621 -0.019423231 1.4783244 1.8917042 -1.2001956 -0.4651177 0.7418021 -2.4758239 -2.5169435 0.31273553 2.392705 -1.3251468 -2.1307309 -1.6979488 -0.7951833 0.91966516 -0.82840025 -1.0979785 0.96020526 0.91727597 -0.43729836 -0.6330251 -4.007874 -2.724869 1.3798215 -0.17255452 -1.8812016 3.2971132 1.2294875 3.1852338 2.6726573 -1.8106644 1.9002334 -1.5499121 1.5342935 -3.6439552 3.189874 3.354674 -1.9968992 1.0530337 0.7509735 -2.4718654 -4.22162 1.6618811 1.9576902 -0.1916112 0.8922758 -1.7744784 5.18611 2.0524273 1.2721591 1.0285208 0.09554018 1.965804 2.548547 -6.496094 -2.7496977 2.9763258 0.13601343 -0.8058707 -1.2237083 -0.6905801 -2.1324568 0.36167252 1.6355884 -0.22849555 0.054971866 1.7906256 2.9245954 -1.8741497 -3.4214087 2.2489839 1.5927267 -1.1723484 1.614433 -2.0272126 2.7810664 4.0365753 -2.2622445 -0.04632145 -0.5536545 3.8330948 0.263278 1.687436 -0.9207376 0.20265397 3.4119997 1.37219 -0.23271784 -1.3165967 1.9543972 -2.4441612 -4.0971317 -0.47739163 0.97617733 0.17071295 -4.0230575 0.5822266 -0.9264912 0.82145834 2.97479 3.2129433 2.1511443 -0.41495743 0.8138298 2.2929492 5.520782 -0.99182045 1.8752931 0.73095876 -1.3603295 0.3992063 1.2150023 2.0667508 -1.240036 -1.8304948 1.9240539 -1.7746198 2.5101895 -0.81109023 -0.8478136 1.884763 2.6242363 -1.6825445 3.7172818 -1.6468601 -0.7945366 -2.5760999 1.5390756 0.8767516 0.70951504 3.4630082 -3.6701612 2.2493188 -2.6995802 2.658922 -0.98179114 1.2687713 -0.28203753 1.586144 0.8761519 2.41577 -0.520172 -1.0342448 -0.44793147 -1.9526118 0.40894783 -2.2608075 -2.682412 -1.8153802 -0.6356072 -0.8636411 -1.0598283 -0.4918665 0.28167015 0.28040326 -1.0326804 0.97657454 -2.2321665 1.0888158 2.062062 1.2277203 -0.40727943 1.1456132 -0.55999696 -1.5032376 3.3572278 -1.2037616 0.23605691 -2.503719 0.7787845 -2.1240025 -1.6237904 -1.4451745 -1.7542137 1.8930129 4.077661 0.08114949 1.2597773 -1.6399876 -1.0523599 -0.47491267 2.0025167 2.8760867 -1.2399173 1.4988244 0.082004845 1.2014233 -0.91483665 -0.576856 -3.9387364 3.3896217 -0.64501774 0.40385863 -0.2553911 0.7163405 0.2760128 -0.1902007 0.8347843 2.283876 2.2542598 -0.29857183 -0.62980855 -0.8315418 -0.5720196 -0.59060025 0.17723876 0.28118768 2.1322474 1.636895	(2Z,4E)-4-hydroxymuconic semialdehyde(1-) is an aldehydic acid anion resulting from the deprotonation of the carboxy group of (2Z,4E)-4-hydroxymuconic semialdehyde. It is a 6-oxo monocarboxylic acid anion and an aldehydic acid anion. It is a conjugate base of a (2Z,4E)-4-hydroxymuconic semialdehyde.
11383310	6.374005 13.403345 1.2698662 -7.3063335 -5.0166483 -9.444677 -9.280481 3.1410823 -12.250074 8.712492 14.608278 -7.762261 5.753206 6.42439 4.390852 -5.6199408 7.499929 5.161186 -19.337044 6.6083274 -3.9910603 -6.718815 -1.7942195 -9.097173 -9.352565 4.71565 8.036782 13.601625 -6.397451 -9.125612 -0.45582038 -4.745117 -5.4696736 6.2079253 17.088633 9.470401 1.2325408 4.7118845 -0.25012478 4.2728634 1.5782462 -5.2471185 -1.0004599 0.15124717 -7.88888 5.776351 -0.6228929 2.0363264 -3.964076 2.065052 8.684313 7.2774005 5.0730433 5.8423615 0.34118986 -3.5155556 -3.403349 3.3898175 2.3106105 -7.17321 1.444346 -8.707387 -0.51221424 9.921062 1.5127444 0.3495522 5.6295495 0.26209614 4.9197216 -10.818116 9.100961 0.7541101 -7.3240275 0.07196538 -2.400961 3.2883077 -7.8169317 8.767635 4.1461325 5.627739 -4.3300476 1.5730131 2.87537 12.23661 2.1762612 -3.6075358 -4.4938583 -2.336284 11.953361 -5.4947915 4.473226 0.6340662 7.9882774 -1.8972896 -1.6235588 4.356264 -2.517755 1.0255879 -3.3203917 2.3278406 6.094085 -1.2283916 -7.509713 -4.0944605 -3.78369 5.3508425 -5.1137385 4.452253 3.824769 4.4914126 -5.589023 -3.0722516 -13.075514 -7.453723 -1.1116282 0.34261665 -10.91145 9.863963 6.0661287 11.3192215 12.594611 -0.6589649 5.0261793 3.850602 9.906483 -17.724974 10.981079 13.55004 -7.2034307 8.307532 9.692712 -3.3584955 -5.6642413 2.3045793 9.806413 -8.451484 1.0815248 -0.5205417 14.293664 4.1870375 -1.5676767 0.43337986 4.6697803 6.62193 9.635995 -16.61089 -4.46051 7.4891753 -7.064816 -3.4312546 -3.2933924 -3.862143 -12.669139 5.094256 2.5339217 -2.8020086 -2.0035393 10.455973 14.630559 -2.6086767 -11.26928 9.745722 2.157084 -5.5613756 9.886746 1.3745733 4.738687 10.135939 -1.6194572 4.8413167 -2.9000947 13.2233095 -1.1801435 2.8920026 -4.5792933 5.268105 14.7036705 5.1300898 -4.638527 -5.395738 2.2456567 1.6582223 -11.550349 -1.1483455 6.492603 3.641464 -6.762653 -2.8665147 3.4217684 6.5708804 4.4457498 12.423596 3.239263 -5.876733 7.3509517 8.212776 9.794916 1.7692944 6.7809916 2.0159698 5.069502 4.253445 1.1354254 -2.258252 4.4332237 -3.9752247 0.9112763 -8.616114 7.1590204 -4.462373 1.5512757 4.321331 8.622206 -6.672999 5.5449424 -3.3156207 2.327731 -7.456846 6.8315673 -4.3858833 -2.4604752 9.840178 -4.197023 4.2299 -14.197921 4.900505 -9.69471 0.7276022 -3.6957374 7.6357746 5.222004 2.962789 2.6237345 -4.0394344 5.454784 -5.6512246 4.4090533 -5.775069 -9.031425 -13.084697 -5.832331 -2.5583804 1.719495 -6.658532 2.1523736 7.995477 -6.734819 -0.5177651 -5.2206483 10.358832 9.2620735 3.9546456 0.962356 4.3375587 2.9882717 -7.8005643 11.292045 0.86427176 -10.438511 -5.120996 6.745522 -7.0616894 -5.1053905 -4.710946 0.59947157 5.605916 13.312059 -1.8651513 9.240915 -3.2124276 -3.3503785 -2.8764265 -2.0828674 1.2117897 1.20482 13.841693 -0.42948583 4.488418 7.0056286 -4.415919 -9.403597 10.055141 -3.5896342 5.7250385 9.388138 6.6179886 -0.91109085 -1.2553202 10.174517 8.958544 5.761505 1.9632235 5.04069 -3.9682453 0.21463361 -0.6842861 -1.6541152 4.1582966 3.9698884 1.8318949	Resolvin D2 is a member of the class of resolvins that is (4Z,8E,10Z,12E,14E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,16R,17S-stereoisomer). It has a role as a human xenobiotic metabolite, an anti-inflammatory agent, an estrogen receptor agonist, an anti-obesity agent and a rat metabolite. It is a resolvin, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin D2(1-).
44229140	-0.73755133 5.9055977 2.049625 -3.5939527 -3.9993598 -8.073073 -3.001716 1.4095504 -1.1417325 0.9571008 4.275244 -5.485976 -2.1883063 1.6329529 -0.96004885 -0.06269172 -1.81852 -1.4559795 -8.428244 3.2254274 -6.243507 -5.741585 -2.2435684 -4.5407677 -2.5354927 2.8769834 2.086359 2.6431973 -1.3538966 -5.8217607 0.49597102 -4.7629485 -1.5162569 3.1932514 4.348736 3.3550127 -1.7119427 3.5962493 -2.7613862 4.1714554 -3.8283393 -1.2683587 -1.213589 -1.273009 -2.3571117 1.8199569 -0.0609872 2.938162 -2.6403296 4.7733736 4.910096 1.2761664 1.7624667 1.8628772 3.422739 0.5998495 2.7958264 2.808306 -1.7950696 -1.3968005 0.044947933 -4.3606467 3.7448504 3.6237304 -1.3684734 0.15270616 3.737685 0.27890095 -1.9297242 0.25521916 1.7504934 4.712827 -3.2132304 -0.14913149 -3.9146621 -0.67751336 -3.2174952 0.636828 0.35404742 2.800734 -3.2666295 -3.9758153 -0.13188767 1.2989403 2.2012563 -4.309944 2.672321 4.121527 4.576778 1.1522841 -0.7247478 -3.2774951 -0.9761658 1.2683597 1.1668415 4.224789 0.39918995 1.1600609 -3.134036 0.52554137 3.7813594 -0.13596879 -3.773919 -4.2645473 0.39557785 -3.4965034 -3.5113392 4.4043837 -0.27721557 0.11779858 -1.4286283 -3.961936 -2.618464 -0.6537378 3.6081736 -1.6976838 -2.1410608 1.9041206 2.8438234 2.8259258 2.4780362 1.6872528 -5.4183984 -0.4597633 0.84751016 -2.013914 3.9220278 6.9292917 -2.3881154 0.528123 2.8449764 2.6652124 -4.1474333 2.1873932 5.3983326 -1.0882723 -1.0421495 -1.2630055 7.8993945 -0.4834613 -2.6552703 -0.8183965 0.29055643 3.952676 6.474294 -5.9621897 -0.1803252 2.448356 -0.31120348 0.8324163 0.6554496 0.5175376 -6.6253347 0.8155774 2.1741428 1.420038 4.533568 3.118112 4.2282534 -1.2428122 -3.981927 0.5634845 -0.90901595 -3.4560108 1.6372558 -0.81347066 6.739799 -0.81627035 -1.2359996 3.066918 -0.23143327 4.90455 1.7634184 -2.014622 -2.5082805 0.8911197 6.885453 6.3815346 -2.3104963 -6.4489264 -0.90140593 -1.1363851 -5.4821253 2.3507674 1.4367884 -0.90211356 -0.20236118 0.14567354 3.4651606 2.779579 3.0852404 4.790614 1.0410854 -1.0205151 0.24958329 2.2330992 2.1514096 1.6851352 -0.6661589 -2.0354805 -0.89270556 2.0812361 2.7517455 2.1186156 3.2068853 -0.72529113 -0.7861791 0.29824382 2.5517745 0.89296097 3.9132938 -1.4605448 -0.7604898 1.9772717 -0.42309543 2.5218768 -3.1310854 0.17001112 3.376801 -1.7681127 -0.8916507 0.6662976 0.13568805 3.0667033 -5.1385784 -1.0877287 -1.7033197 2.3093534 -3.674008 3.4242265 0.5274608 2.711215 -1.5446379 0.3555901 3.2446914 -4.1177244 1.8364997 -0.24426937 -3.3047762 -2.1158183 0.41006806 -0.5485218 0.9485808 -1.5345895 6.2173395 0.6662054 -2.4572468 -0.20028639 -1.4657344 2.0423846 4.191902 2.53725 -0.46139237 4.430628 -0.065336645 -1.4457237 2.1867833 -2.443497 -0.53732514 2.3728998 2.2193856 -2.7790995 0.30936602 -0.7664088 -0.15279593 1.7405618 2.3752568 0.3749521 4.6712484 -3.7575853 2.0825293 -0.50531363 -2.819142 0.9708447 6.5698028 5.1555243 -0.007617146 -3.2725215 -0.2839821 0.32028425 -0.7849775 0.4126425 -0.1185326 1.2074604 7.09174 -1.026209 -2.0196052 0.99882716 4.3713417 2.0350702 4.1295314 -0.5325073 6.0493903 -6.590703 -1.5407509 -5.7050653 -3.428945 0.589281 4.198063 2.0741014	L-galactonate is a galactonate that is the conjugate base of L-galactonic acid. It has a role as a human metabolite. It is a conjugate base of a L-galactonic acid. It is an enantiomer of a D-galactonate.
12290	-2.0552576 1.8965048 -1.0347084 -0.007436469 0.51227075 -2.2307694 -2.2338862 1.0522312 -0.6158223 -0.0146178305 0.659752 -1.4530454 0.9779833 3.4879518 0.9029596 -0.8297934 0.14945091 0.9652136 -3.8111475 1.6351966 -2.0679297 -0.8162011 -0.3205625 -1.588989 -0.15639679 -0.5364784 -1.4779629 0.8003331 -0.75362307 -1.6740932 -0.55622953 -0.73480934 1.9869817 0.7476996 0.39631706 1.9800649 0.9333384 0.3413682 0.11660133 0.3341045 -0.020169728 0.6673014 0.014532581 -0.9910953 -0.8574206 -0.6273593 2.651023 -0.5408665 -0.6512838 0.4739381 2.7089236 -0.07652409 1.4267242 1.116786 -1.0110561 -1.2472649 -0.8967407 -2.4986088 -2.2145321 0.52939755 -0.8762834 0.32602233 0.071497604 0.21840228 -1.2318605 1.008518 -0.73230016 0.97441506 -0.73072153 0.48550302 -0.13340572 1.9688376 0.071493775 -0.40240532 -0.70746267 -0.11052832 -1.8489428 1.0223088 1.6835426 2.949205 0.9393072 -1.3073661 1.4236892 0.39527538 -1.236551 -0.45959762 1.2037208 -0.2912333 1.7931298 -0.96246344 -1.3105284 -2.183271 0.05606009 0.38977525 0.2054213 0.7854247 -0.49328768 -0.019321527 -2.311024 -0.45832443 -2.1953316 -0.865975 -1.8693782 -1.3836869 2.4585602 -0.55103314 1.0745809 -1.4649702 0.11590852 1.0351195 -0.6987565 -3.018183 -1.5097429 -1.0687687 2.931901 -0.8987224 2.261523 0.2607882 1.0161296 1.6029519 0.5424933 -1.1017396 -3.0923998 -0.838434 2.9408169 -2.251713 2.4466972 1.793224 1.0622275 0.7101074 2.0740604 0.6068827 -2.3877385 0.8486823 3.336951 1.2322743 -0.11693281 -2.0099957 0.548589 2.7921782 -0.08290663 -0.34027645 0.5704779 2.0067601 3.9499133 -0.82595944 -0.219672 0.7016694 -2.16087 0.2781948 3.0222669 -0.6374019 -5.42706 0.07783434 -0.49161163 -0.7893982 1.9103402 -0.5279015 0.7176307 -3.137191 0.2251302 0.48468018 -2.3480866 -0.45739305 2.8085914 -2.0170355 3.4107223 1.2545344 -0.8895198 -1.0050509 -0.49439007 -0.46731234 2.183837 -1.1628902 1.4828868 -1.2752309 1.5012722 -0.27970132 -1.0860729 0.38031083 2.5565937 -0.89835817 -1.6441178 -0.83305115 1.9978007 -1.3519475 -2.4422095 1.1502391 -0.48087662 -0.95248413 3.7452712 -0.40976307 -0.40311724 -0.881205 -1.7636943 -0.2504755 1.2331165 -0.49599788 -0.9769485 -1.0242956 0.55237675 -3.7807386 0.685848 0.5789249 0.43974113 1.8441057 0.45968527 -0.97326046 2.4002335 1.1142683 0.29035422 2.8921611 1.2837003 1.357802 2.381747 0.8878206 -0.9408354 1.8475873 -0.7783822 -1.5433049 1.0812676 -3.8471334 -1.9227722 -1.579986 -2.2199879 0.035605997 1.750092 -1.4471087 0.8301132 -2.049136 -0.30134773 2.7204092 1.2171988 -0.2769208 -1.049482 -0.9680332 -0.71421987 0.5141515 0.82160765 0.036014393 0.42724037 -2.9412599 -1.6500974 0.0075246682 0.37063825 -1.4458412 1.8220606 0.066069275 -1.5983583 0.78312576 1.6806425 1.8736098 1.2526443 -0.15102287 -1.8285154 -0.015390688 1.36213 -2.268142 0.26464054 -1.8330674 -0.8704039 -0.7116228 -2.6834521 1.5686753 -2.9377744 -0.94157004 -0.6138807 0.23304398 0.89694476 1.5440147 1.5976472 -0.5353701 -0.25840515 3.0411358 3.533553 -1.0799809 2.2720406 1.6780124 -0.17835115 -0.6737041 -1.9996916 -3.2563102 -2.0729074 2.9549828 1.6773388 -1.4838052 0.8267467 -0.13124701 1.8047645 -0.20155561 0.5938767 0.63961303 2.5604267 -1.7894489 0.76851326 -0.599576 0.036015242 -0.13985452 0.8621589 1.0788262	4-pyridone is the simplest member of the class of pyridin-4-ones, that is 1,4-dihydropyridine in which the hydrogens at position 4 have been replaced by an oxo group. It is a tautomer of a 4-hydroxypyridine.
6426766	-1.2973163 3.200151 -1.5074619 -1.0556556 0.685492 -5.5184145 -3.8606243 2.0787892 -2.0392227 2.5437422 4.7933083 -3.7476645 1.0957913 6.060248 3.535248 -2.0330439 1.5881371 -1.0848836 -6.716348 4.148858 -4.9249964 -1.5121922 -0.69907886 -4.576681 -1.1787474 -2.1134174 -0.2678369 4.8008842 -4.066633 -0.89923984 -1.6216949 -0.070255116 0.55848646 2.8927288 1.0902494 2.8916585 0.31804374 3.4170961 -1.0333701 -0.7079238 -0.8342097 0.5596959 2.3273175 -0.35559627 -1.3152001 -2.5443034 4.2749624 -2.8738778 -1.4797777 3.3072333 3.7179155 1.4843963 3.623201 2.8240557 -1.3440657 1.8572328 -4.0702586 -0.052814156 -2.0697403 -0.49551567 0.25011948 0.23261222 -2.1438928 1.7825825 -1.7121658 1.7435539 -0.19914855 -0.9237676 1.8891175 -0.11433773 2.3034742 0.17535257 -0.13210559 0.9455283 -1.7073915 -2.105906 -5.7744575 6.2344666 5.184671 5.570551 2.1251712 -2.6601095 0.85820854 0.72632277 -0.6693524 -1.1242226 -2.312015 -0.20669629 4.708266 -1.4652543 -1.5064862 -2.4811316 -0.97145367 1.7783388 0.7154871 -0.59351814 3.2455235 -2.25618 -3.3722668 1.6696141 -2.0902839 -1.4991839 -4.521377 -0.07519083 0.89850163 1.6129404 -0.80594695 -4.387464 2.0982788 0.918945 -4.5483456 -1.894382 -1.8398907 -2.3682861 1.7495942 -1.141328 1.4529896 0.9026513 0.117680565 4.8598423 2.3438792 -0.20036921 -3.3462875 -3.8948908 4.965683 -3.6616724 2.9544015 0.60550374 -0.7142609 0.5815209 1.8389007 -2.0709755 -3.3521452 1.1907747 2.7414753 1.4663525 1.1491838 -3.592641 1.6569877 2.6569593 -2.6660604 0.22338115 0.11025806 1.1685605 7.2610707 -2.8821545 -1.9054089 2.0749383 -2.8919775 0.91182876 4.4540977 -3.6598659 -3.787189 0.31755674 0.25759375 0.7247892 1.0199834 0.9322266 2.7444613 -2.8821726 -0.32449868 0.92386305 -2.517595 0.28078127 3.026892 -0.24330318 4.415889 1.8798207 -1.9567645 -1.8488475 1.5914841 0.9501746 2.851378 -1.5097674 1.1006283 -0.8844732 4.6800327 0.59718716 -1.7197654 0.74759173 2.4420223 2.6709814 -3.1129076 -0.80294895 3.3142369 0.18312928 -4.458035 -0.03594984 0.35722685 -0.036590736 5.828131 0.9232063 1.5983323 0.60126 -1.8439362 -1.129838 4.644768 0.054989845 0.099177 -0.53781617 -1.3396454 -6.342526 3.6977863 2.2508125 0.4588791 0.88960505 -0.81529677 -1.2859802 3.7810867 2.928666 -2.1873593 3.2207935 0.31934807 -0.008262023 3.2692778 0.67658126 -0.44321656 -1.0527991 -0.45771173 -2.2028089 -0.42708898 -2.5953 -5.3053927 0.43351546 -3.9910667 -0.7190633 2.3115616 1.2189722 1.4773045 -0.4357275 0.77116454 5.969698 2.8718204 -1.7104987 -1.2408295 -0.9518376 1.0440764 -0.045503184 -2.3783488 -1.5918847 0.5252275 -2.0040414 0.5564002 -1.0241091 -1.243077 -0.014955267 2.9290717 -1.8937162 -2.5791297 1.1733226 -0.3233527 4.069101 1.9511391 -0.31928772 -2.5689597 -0.44142294 2.5233822 -3.5169153 -0.45572847 -2.8588057 -0.31838566 -1.6507335 -2.155984 0.05406618 -4.5250263 -1.6705782 0.14029923 1.2223991 0.07376222 3.3839436 -0.096387744 -1.9179132 -0.12171281 5.594541 5.1881037 -1.9255497 2.4523385 3.226016 3.1816607 -2.2083063 -6.457372 -4.4287453 -3.9843059 5.282462 3.6642482 -3.857274 2.767003 -1.7513993 4.922764 1.2770494 2.532594 -0.699609 5.8748665 -0.44720322 0.67279994 -1.5348094 0.20464107 -0.016385749 2.10222 2.7540736	4-vinylphenol sulfate is an aryl sulfate that is 4-hydroxystyrene in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of styrenes. It derives from a 4-hydroxystyrene. It is a conjugate acid of a 4-vinylphenol sulfate(1-).
442662	-4.9543953 1.9497087 -2.041195 -1.4209138 -0.5963049 -7.8404694 -6.653884 -0.024280548 0.9679058 0.6182452 11.123053 -10.729935 -0.1904992 17.402374 9.109525 0.37662452 7.161952 -0.041488443 -15.924986 7.9091387 -2.8107686 -5.975592 2.3125806 -5.06332 0.38006562 -1.6425562 -2.393458 11.440102 -2.9969618 -1.9370964 1.8547994 -1.9349824 5.970784 5.9090424 1.9158683 5.6566544 -0.26633507 1.8564398 2.7154686 -3.045186 0.24975967 3.256873 -3.9978082 -9.461423 5.0024576 -5.8144317 9.714958 -7.707457 4.944494 8.189991 6.9628296 -2.1628504 4.1873283 5.8028927 -0.6725424 3.5534687 -7.265991 -4.5346417 -5.649381 -3.6427739 -4.385628 -4.1816764 -4.0087757 4.2192545 0.7389613 -3.9994373 2.4000301 2.6414819 0.10740177 6.5777035 4.088359 -3.3878572 -0.79588807 2.1551445 -3.3050282 -4.353377 -9.612708 14.2565775 9.429547 9.613753 -1.6747291 -6.6275706 -0.59650534 -0.23169193 1.9951628 -1.1780283 -3.2966635 -4.650155 13.598293 -4.037002 -3.549191 -7.002462 1.4836684 -0.7391457 4.2266846 2.9134948 3.0369287 0.85275 -2.098412 -0.60347784 0.49383473 -9.992301 -8.728618 -3.726741 4.7833147 3.7936165 0.08554469 -7.24922 3.478059 -0.698551 -5.911514 -1.7473477 -5.0366693 -0.13641283 8.835876 -3.5975044 0.2706042 -2.5064192 3.412146 6.256069 6.1482334 0.99513495 -4.8756742 -2.4157732 9.260357 -8.659662 7.0776014 5.0790052 -8.558374 2.9999747 3.075932 2.2545285 -10.275139 2.8120494 12.43475 6.3851027 -1.7327312 -2.9972508 4.421334 9.681898 -4.929669 -3.714492 -4.221019 5.8511353 11.854461 -7.7528176 -1.6521149 0.68250793 -6.8439574 0.49294657 9.262355 -2.6270556 -17.34584 4.2403483 -5.2875605 5.077302 7.6926823 1.4412326 1.2570143 -9.08319 -6.190161 1.811704 -1.9922119 -3.7949069 13.260824 -5.4642386 13.013725 8.511809 -3.874487 -4.7876453 2.4374967 4.101272 6.4353604 -2.769731 2.3359208 -1.208373 5.601792 2.5835295 -5.0489655 2.4561305 4.6025567 -2.185913 -8.910848 -4.3996167 4.782659 -4.265861 -7.5649543 5.1853876 1.1470679 2.5779114 3.2375872 -1.6575042 1.8479531 -0.08430681 -6.844293 -0.42048848 3.1518428 -4.535168 -1.2256283 -2.1974626 2.4919496 -7.524459 3.0715587 3.9511123 -0.4831874 -0.98275244 -2.0403507 -1.1067979 5.1016364 2.7983727 -4.20584 6.3320265 -0.19815804 -0.90060854 3.9344933 1.7487067 -1.0412089 7.9437394 -0.76042545 -3.4272072 3.4759283 -9.830712 -5.3819838 -0.8454568 -7.2785892 -2.684794 10.07245 -3.5693014 2.2141154 -6.0173 5.5787973 10.7390585 1.1904069 -2.6963253 -3.7144783 0.3954637 -2.5638242 0.32401574 -1.2835178 -3.2489789 0.2969489 -6.843958 -5.419772 -1.5027261 3.48314 -1.3298931 5.196061 -1.03318 -2.1706884 1.8449441 -1.2146893 5.7979846 7.143496 0.08480508 -4.3109994 -1.9058146 1.9845984 -7.835884 2.201047 -6.276712 -1.0603417 -6.5545435 -5.6733212 5.782974 -7.1116242 0.36164647 -2.444681 1.659839 0.8050939 6.151867 5.8899665 -4.9421096 0.33245844 11.828497 11.3397255 -2.0353887 7.024299 5.793688 4.6231823 -1.7526037 -12.319557 -7.461476 -9.553106 8.519742 8.393205 -6.1219935 5.212597 0.13525206 7.8829427 1.1685654 1.068477 0.81485665 9.809639 -3.7691994 2.978218 -4.5610094 0.26458573 -2.237584 2.9273064 6.1523438	Thymonin is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 7, 8 and 3' and hydroxy groups at positions 5, 6 and 4'. It has a role as a plant metabolite. It is a trimethoxyflavone and a trihydroxyflavone. It derives from a flavone.
46912328	0.6104014 5.8968673 -3.3040402 -2.8931499 -0.42390585 -3.259646 -7.2830153 3.985904 -6.691679 4.0180454 6.4005566 -6.2545924 1.0174562 9.424974 3.1844072 -0.30739006 5.36035 2.067269 -7.768334 4.543723 -6.1053896 -0.195891 -2.538356 -6.265771 -0.6828532 0.024845928 -0.4599763 10.214095 -0.66981894 -4.3279786 0.09481837 0.11996303 2.3732371 3.4787195 4.313293 1.8085237 2.3418415 1.2923282 -0.020150512 -1.3095382 -4.8080893 0.8686025 4.8408017 -4.3677745 -1.1568129 -3.2849784 7.515872 -4.1385922 -2.3053582 2.5180242 8.421197 -0.25938064 2.5444498 3.1007028 -2.9229383 0.63049215 -3.319751 -2.067004 -4.1282597 0.14488555 0.1985533 0.8790404 -2.7859523 2.2909856 -0.35481006 3.2727017 -0.94732624 1.3726063 -0.8392295 1.0742497 0.13572207 3.5557654 -1.6154037 -0.33560163 -0.6487272 -3.56628 -4.323136 10.295123 8.791507 7.05385 0.02192372 -4.33628 0.95085925 3.5957131 0.3494834 -4.4709225 2.0398557 -5.9982576 11.807292 -4.7094364 0.54641026 -7.6129904 -1.5558023 1.6042874 -1.770423 3.5392444 -1.5145602 -1.6485162 -6.292244 0.6521233 -1.0369724 -6.6508255 -8.3224 -2.2145147 6.101832 1.8513607 -2.1596901 -5.2622137 0.0035974532 3.7591043 -4.590271 -3.8276222 -2.1240609 -2.6930406 7.3976626 -5.3455153 2.5194006 0.8034809 4.460392 7.5894213 1.4685901 -1.297768 -6.0404196 -1.8633589 10.601459 -9.2058935 7.54792 4.9296722 -0.34621787 4.4776015 5.900592 -0.071690425 -11.815172 2.765581 9.691891 4.421951 0.21769503 -5.9521413 1.6921083 7.8535666 -2.4344249 0.2358984 0.7702427 5.8176484 7.8619485 -4.790387 -4.251779 4.907741 -6.450822 2.0620718 6.3995624 -5.046304 -13.322515 2.647355 -0.35501355 -2.5843968 3.992106 -0.4723292 0.68253005 -8.305518 -1.2209803 -0.5669707 -7.551506 -2.6844811 2.0503697 -3.791297 9.787873 4.456546 -1.3050632 -4.8864703 -3.4261572 -1.6308618 7.2086887 -3.1933894 2.537018 -3.8284264 1.0930427 -0.09367364 -5.50682 3.2678683 6.786316 0.5620353 -5.7787695 -1.988668 4.474899 -1.6715372 -5.79195 1.4468322 -3.1635263 -0.041082658 8.028039 0.40617898 3.0626273 -3.1042035 -7.035857 -0.39541513 4.3252645 -2.2625759 0.21353903 1.8320162 5.2077475 -8.9482155 3.743595 3.716822 3.0982058 3.3005426 -0.41904318 -4.278631 4.31145 4.164122 -1.0055299 7.9839616 2.4098651 2.0080206 7.4914613 0.980617 -0.92162997 -1.4876527 -1.8615968 -1.7326553 5.455156 -9.080724 -5.5576863 -3.9152231 -5.323757 -1.1835071 4.658821 -4.9564753 0.89237785 -2.9422994 0.084960915 6.2155285 5.881571 -1.1709776 -1.6945908 0.6022679 -2.7197068 0.80172956 1.8535408 -3.3568313 -1.6615431 -9.38942 -6.020344 1.1682731 -3.2888777 -1.5979265 5.1915264 0.7060125 -5.4626017 1.9219662 4.2940617 7.2730303 6.5140495 0.36555588 -3.7564166 2.66661 6.651384 -7.344172 0.019285105 -7.2238927 -3.9254887 -1.6735522 -7.3500943 1.892482 -9.849373 -2.0542815 -0.74398446 0.62615573 3.910373 6.099807 1.2526411 -3.0604677 0.8375112 10.494695 10.214293 -5.9335794 1.4627514 3.9231527 -1.2146549 -4.87191 -11.308857 -9.530303 -6.9411254 5.99793 3.519695 -5.723036 1.020828 -4.241127 6.58654 1.5907928 -0.33273053 1.6384001 7.427608 -1.5173923 3.2449458 -5.886092 3.6311388 0.13948102 -0.71034896 6.287656	BCI-215 is an aromatic ketone that is 2,3-dihydro-1H-inden-1-one which is substituted at positions 2, 3, and 5 by (E)-benzylidene, cyclohexylamino, and bromine, respectively. A hyperactivator of fibroblast growth factor signaling in transgenic zebrafish that is devoid of developmental toxicity and restores defective MAPK activity caused by overexpression of DUSP1 and DUSP6 in mammalian cells. It has a role as an antineoplastic agent and an apoptosis inducer. It is a secondary amino compound, an aromatic ketone, an organobromine compound, an enone and a member of indanones.
56833857	-1.3359846 2.8519423 -2.6349907 -0.6508349 -0.72406906 -4.548865 -2.1392865 1.383514 1.0780351 1.0973244 4.0253234 -5.9415274 -0.30328578 9.188805 3.419119 -1.3194492 5.9920774 0.19103122 -8.833323 2.7022514 -1.6096375 -5.988986 -0.004046306 -2.3581216 -0.562958 -0.54911643 -0.0076730177 6.1536174 -1.3880044 -3.3601456 -1.3151162 -0.9289422 2.107283 3.7504923 2.5143144 2.5119379 -0.11870038 3.0217385 -1.487695 -1.1622157 -0.53443146 2.052412 1.9007845 -5.745752 -0.6137769 -1.3074309 3.5935912 -0.7098277 1.5754923 3.7284915 3.2330952 -1.5597895 2.3078408 2.5286546 -0.81608695 1.8026322 -3.6647208 -2.2379534 -2.65716 -0.2853914 -0.67564666 0.5428707 -2.0071106 2.583546 -2.534564 -0.85413706 0.7762999 4.662031 -1.783005 0.46930796 0.067329645 0.7230865 -2.89598 -0.6417258 0.095490664 -2.9554338 -3.5715594 6.6355624 5.4287977 6.873521 0.90959585 -2.9665482 -0.48873448 2.2236729 -1.303984 -0.63247615 1.1693071 -2.356946 4.481536 -3.0749855 -0.51828283 -2.273466 -1.0109643 0.09159757 0.38489643 2.4723217 0.637108 2.0705552 -4.9602466 -0.7657815 -0.71571517 -6.077417 -6.104497 -0.71075785 5.527926 1.5140119 0.25924987 -3.892395 -0.652789 1.6464132 -3.576897 -1.0456127 -1.435248 -2.24211 6.7364745 -4.0294347 3.0655963 -1.8320451 2.2613692 6.7163463 2.8697665 0.09224788 -5.3293505 -2.1276178 6.2217393 -5.642997 4.5164886 2.3295283 -1.3207148 3.7877867 3.2962635 -0.5797262 -6.0560236 -0.00019575655 8.487183 3.7652721 0.10589139 -1.7549179 3.6217377 7.7243204 -3.6374257 -1.9537734 -0.93986905 3.4143922 6.620572 -2.82162 -3.0064044 1.2287552 -5.246946 0.40858114 4.3330936 -1.4405555 -12.176099 1.3285779 -1.1170654 -0.56298184 5.1025424 0.5819838 0.9704039 -6.5816307 -1.0412556 2.131428 -1.9654195 -3.15743 1.7040228 -2.4988694 7.7048655 3.1029615 -3.4622264 -4.1377482 -1.3093309 2.0900288 3.6931758 -1.6655791 0.7311904 -2.5296297 1.1164527 0.9781082 -1.3250384 2.451817 2.5493042 -0.93951833 -4.9293847 -2.4211152 3.06109 -3.1392574 -6.401859 3.2959826 0.79124886 0.055086046 5.820297 0.8580641 -0.11493568 -1.2704811 -2.380538 0.21459436 4.7184467 -2.143955 -1.337209 -0.7323818 1.6547277 -5.9547234 2.261343 3.2251918 0.21614024 1.6787236 1.4393886 -1.3241769 4.897426 2.1143432 -0.06485231 6.035693 -0.44309366 -1.7510974 4.0209694 0.91668284 0.11923826 2.4957204 -1.5508975 -0.86176306 1.2132175 -7.018991 -3.4865592 -1.8252835 -4.5325665 -2.7642639 2.6654093 -2.944645 1.9879853 -2.3276482 2.187429 5.158847 2.002096 -2.2181745 -2.643808 0.19630921 1.0603045 -0.43889827 0.42052785 -3.5924516 0.48314002 -3.2346137 -4.1531835 0.38563362 -0.9338289 -2.537539 1.8165417 2.0204422 -1.0525411 -0.35941517 2.7525551 3.4748476 -0.82257676 1.1254663 -2.4074943 1.609709 3.103792 -3.914772 1.4128869 -2.9447064 -1.3066573 -3.2486928 -5.656426 2.5853417 -5.9428205 0.23860317 0.5672981 0.5035244 1.4250062 0.5566895 2.9726324 -1.9100704 -0.41407853 8.447671 6.2536716 -1.2519609 2.6631265 4.488511 0.52409285 -3.0530007 -7.464367 -5.5354247 -3.0177128 3.83042 2.6260884 -3.8612223 -0.30109656 0.49687162 6.8956966 0.77139336 0.9800135 0.113405675 8.282652 -0.23441784 -0.2010365 -4.3273783 2.365484 -0.9008667 2.260312 3.891624	Bruceolline I is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by hydroxy groups at positions 2 and 6, geminal-methyl groups at position 3 and an oxo group at position 1. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is an indole alkaloid, an organic heterotricyclic compound, a member of phenols, a cyclic ketone and a secondary alpha-hydroxy ketone.
90657746	12.651436 24.279163 2.2938848 -8.855094 1.5696474 -28.4864 -9.344159 14.017154 7.1345277 20.99341 22.604649 -19.395473 -2.778126 19.148758 7.853349 -9.546864 13.486188 -3.65256 -36.45207 17.644249 -28.680426 -24.697638 -27.46288 -15.112298 -24.779346 9.516508 3.9645975 31.061762 -8.077411 -20.012798 -1.0427105 0.2563776 0.83758545 19.923649 27.02428 7.8721914 2.5681326 20.202457 -5.2233152 5.7172394 -18.042385 1.3917395 6.840081 -9.309924 -17.111258 -2.7386713 12.209216 -3.641467 -6.717394 10.754225 26.43084 -5.02427 17.242168 8.573668 20.21205 0.96384364 4.5619154 2.7549808 -10.672817 -10.896222 11.060805 -17.227587 4.9392834 18.762255 -6.2420645 -1.7438633 10.887221 6.3856487 7.4170856 -1.5109977 -3.698664 9.672473 -23.092505 5.1253595 3.0552745 -3.9176657 -19.67292 15.371135 10.352605 10.059398 -10.136855 -12.986564 -2.5250278 13.702153 5.014791 -9.628415 17.168327 4.745576 27.906038 -13.344582 -0.31018174 -3.3397741 2.318645 4.7824044 -11.447075 7.318598 12.923829 -0.9685973 0.93522936 1.92395 8.705258 -1.6107032 -18.595705 -1.2693262 2.363853 -0.38539612 -6.4748363 -10.788108 1.3169081 28.41557 -26.926338 -3.3996894 -7.013319 -1.801326 20.973524 -3.9278836 -3.7752378 -2.5468128 18.19321 18.74089 21.197878 -0.32275426 -27.998274 -3.3536618 18.13436 -31.301943 36.259945 19.52025 -5.8727317 28.17444 16.983246 1.9895085 -24.849026 17.165983 29.870459 4.974523 13.530574 3.9894204 32.325253 21.097403 -6.1666627 -4.929403 4.649061 21.76422 23.989613 -24.745972 -9.0860615 28.553799 -24.272026 2.1903684 10.087534 -2.2637935 -27.870375 3.081536 -0.5799661 1.2660391 21.949131 22.404192 24.87434 -12.697617 -16.69607 5.388178 -26.683525 -14.920038 -2.3087792 -15.2715025 31.300213 10.869607 -21.532429 -3.9371076 4.6330748 13.712217 11.7542 -5.407876 -0.5162097 -11.417665 20.763638 17.095314 -0.9076039 -2.8311613 0.3294533 6.7016025 -13.547856 -4.4685636 16.223246 0.98048085 -4.774791 -1.1036521 5.8571076 2.9943836 21.439972 18.092438 8.558147 -10.041515 -6.762598 5.2431345 9.30561 -3.36595 -1.8218681 0.286955 -5.7101502 -11.455133 17.138083 23.428043 7.5202103 11.184623 5.9395657 -3.7396994 14.804069 18.284357 1.8455725 1.3963562 -4.8357267 -1.1133409 1.5527142 12.616215 -2.9580328 3.121103 10.551698 1.7845836 3.5683987 -15.417154 -12.718056 6.826734 -14.14517 -17.473907 -4.893847 0.3285936 0.5150222 1.9112655 -2.306651 11.517822 -0.21629497 -8.900229 5.1105833 4.9492354 21.072863 -4.4786954 0.05035515 -12.249372 1.6295307 -2.0115218 -5.986479 -4.4498672 6.0743484 -2.875809 3.4117014 -0.7314404 -5.034922 -6.2744703 16.753891 8.620621 4.6067023 2.6263208 -4.385397 15.49728 10.103446 -20.309792 -2.1518884 -1.7383225 -7.187827 -5.3886666 -7.3275785 -1.4871235 0.7318871 -7.7639246 6.495099 1.6636193 13.62087 -7.106235 -1.9887767 5.3243647 10.147444 6.626998 29.801218 1.4195079 -1.1334422 -14.432677 -2.0758736 -4.4818983 -6.749873 -10.974134 -8.311498 2.2757869 14.227405 -16.043098 -11.830657 -8.939033 15.674331 -1.8806427 17.403725 0.30888668 24.525702 -6.4010715 0.45658013 -25.43303 -1.6307056 6.4062943 5.8907723 11.538266	3-oxochol-4-en-24-oyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxochol-4-en-24-oyl-CoA.
76959819	-0.23822773 4.5048747 -3.0232286 -4.1401477 -3.7887588 -1.6898868 -4.8056602 3.1403382 1.8034979 0.8442405 4.2171006 -6.3553977 1.8892487 8.558897 1.9097126 -3.2163808 1.9029675 0.12670112 -8.693916 1.8162391 -4.3333187 -5.169002 -1.165654 -2.3747153 -3.7636282 -1.2359838 -0.93308127 5.527391 -3.044406 -7.159669 0.61855537 -2.4507434 0.6410898 6.5090785 4.016816 4.8942 1.0325044 1.681893 -2.001014 1.2218944 -1.4905616 1.3257984 1.2992333 -6.4883695 -3.4169106 -1.3455396 5.332442 -0.21747652 -0.6664057 2.1639636 7.350991 -2.703552 3.3395014 5.1820183 -0.41609988 0.2748009 1.3630519 -3.3760777 -3.001111 -0.46041682 0.92312896 -3.526101 -1.305047 3.6012673 -4.708964 -0.3878509 3.0090852 5.7836375 -1.6446347 1.1731629 -1.8259419 2.143602 -6.08113 -5.214499 -2.7394772 -0.09030031 -3.802845 4.08138 6.1510735 9.271337 2.3675454 -1.3869386 1.4818571 4.610206 -1.0010521 -0.1401908 1.6565237 -0.20714077 5.6971946 -2.5308263 -5.236193 -2.461198 -1.4948422 0.13584489 -0.42769992 5.8197427 3.1414602 3.437264 -5.021258 -0.026304781 -2.2646239 -7.2226434 -3.771491 -0.9176311 3.0438447 -1.6623578 1.0658673 -4.3492336 -2.3383873 3.3200574 -1.9684702 -2.8155143 -4.230138 -2.917267 4.894839 0.009013087 3.34971 -1.0050163 2.9449637 5.974961 4.1717734 -3.0694268 -6.316151 -1.29826 5.7482066 -5.828178 9.477743 2.3614438 2.8991966 2.173879 5.828684 -0.7587894 -7.713891 0.96669585 7.4664674 2.9392302 0.57731247 -0.78671 6.888965 8.421205 -2.696111 -1.7571737 -5.598199 1.7881187 4.73644 -6.720635 -3.5174868 2.268218 -4.2179184 -0.64399344 1.5416471 -0.962493 -13.503752 1.4469489 1.8503273 -4.479188 4.807014 1.9670808 1.2390705 -6.709807 0.19096881 0.7522626 -5.360543 -1.3310733 0.88710445 -5.4079266 7.080917 3.2877414 -3.2086425 -2.6298823 -0.7972751 0.26634356 4.0732417 -0.6327359 0.14406088 -4.721926 1.609441 4.4483895 0.40744266 0.23320457 3.3633516 -0.96035856 -1.9929953 -1.529138 3.2596707 -3.1027777 -6.9862304 8.599872 0.14725693 2.0228071 8.483291 3.817194 -1.7803345 -3.8219626 -1.76628 -3.8845978 1.8080497 -2.133182 -0.123768345 -0.8046934 0.10632579 -3.4374702 1.5099723 6.641977 -3.8605535 3.8686304 4.488102 -3.3446808 6.6192417 4.3683767 1.2210754 4.8682604 1.6898667 3.6073198 5.162496 1.2520883 -1.352124 4.5808544 -0.23018998 0.7384329 2.6968746 -10.474692 -6.5333934 -1.9118283 -7.6689243 -2.4517634 5.4278316 -3.1609251 1.1223983 -3.5451353 0.48652536 8.268102 0.24581477 -4.572716 2.9811234 0.4896494 2.0844316 -0.027798742 4.4532843 -1.5846646 0.5979612 -2.0443969 -3.9714227 1.0744061 0.37645724 -3.4676113 4.4009824 4.1086373 -3.0143418 -2.09661 4.5117707 2.3746371 1.9825932 -1.8079174 -3.920914 2.250831 2.321102 -2.2848709 2.9142287 -4.354316 -0.44168 -1.5746973 -6.1285906 4.0583405 -4.318787 0.5472143 -0.3124197 0.96772766 1.5000803 1.899382 3.9575827 -1.3647108 1.2059135 9.068025 7.208534 -5.3424664 6.1463027 4.62622 -1.6470932 -3.5025413 -4.5967546 -3.4858718 -2.5334766 5.135001 5.395956 -3.0427094 -2.083828 0.63550067 3.1182153 -1.4141736 5.6448736 1.9158659 6.4581294 -4.1461596 -2.0579066 -6.7766356 0.2691234 1.3456868 0.17649248 3.5730903	(R)-imazapic-ammonium is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazapic with 1 mol eq. of ammonia. It contains a (R)-imazapic(1-). It is an enantiomer of a (S)-imazapic-ammonium.
1712391	0.87966096 2.3203342 0.3819527 -4.867698 1.2756028 -3.2151303 -1.2276626 4.202653 -3.56394 2.119806 2.7034073 -4.876463 1.3454374 -3.4719296 -1.1267965 -3.7488568 0.11700663 1.9166231 -5.6305256 1.0854489 -3.8666842 -4.194325 -0.4688077 -8.207734 -0.91449803 4.3530636 2.2396672 3.8074942 -3.8300023 -5.1862354 -0.29448175 -3.315254 0.3854708 4.992558 2.6571984 4.4212995 -1.8721566 8.5505905 -0.24216779 6.3415217 -2.815905 -3.5708013 0.0060164183 -1.1214722 -6.7514796 0.29892182 -1.0450357 1.6373675 -0.7968451 4.2734194 4.10982 2.4797165 3.2717624 4.457307 2.8606088 -3.1229541 2.1212173 -0.73638326 0.3921387 -2.4287128 -0.34414506 -5.364203 2.4072878 6.3049664 1.7472495 0.7954176 0.60450524 -0.4551922 1.8376169 -0.23338273 0.6860002 0.30696464 -3.8483148 2.867852 -1.5443873 -0.86181104 -1.3411129 1.852953 0.6284237 1.173256 -4.2548447 -3.2561436 -0.9553057 4.681529 2.1719484 -1.2907854 0.20153242 2.3391228 5.834338 -2.8214505 0.94717014 3.872702 2.4813173 1.7945592 0.8951357 -0.19654208 1.4218533 -1.1211731 1.8325891 2.8885472 2.6394963 2.301473 -3.5356543 -1.0077882 -3.9778507 2.1577916 -0.4411252 -0.01959581 0.89583266 5.4132743 -3.4459662 2.1935494 -4.740526 -0.912361 0.50855124 -1.0909036 0.2290324 3.1061232 1.7483538 5.415939 5.4516983 1.2250478 -3.6085205 -1.0425028 1.9390326 -6.943815 4.667062 5.731603 0.4215267 3.9257834 6.6916914 -2.5550258 -2.869735 3.2381563 4.3856754 -1.303624 1.6133385 1.4063802 9.969721 0.46971434 -2.8989124 -0.05054391 0.38726535 4.0261154 6.408767 -9.089658 -3.0661035 5.8113546 -4.6280084 1.3701547 2.1401842 -0.70656586 -4.067812 1.8904421 -2.7008514 1.2854407 5.295797 5.7894983 8.344168 -1.3393849 -7.8890543 0.89456904 -3.7248938 -4.2941346 3.9627006 -1.7287338 5.0099106 5.173003 -4.370014 3.269959 1.4948462 4.4126577 0.6300409 1.3801179 -1.0494881 -0.53305817 8.277537 4.5711346 -7.2105007 -7.4057655 2.549559 -0.20979631 -3.6236744 2.3624172 5.068963 3.1274316 -2.1904578 0.46328002 2.1678178 5.09873 2.993062 6.7219324 -0.90799534 -0.87348485 -1.3291903 0.6329582 1.9970397 4.408641 2.9321153 -0.19056967 -4.8267484 -1.0185934 1.874754 3.592242 -1.1432768 -3.9611368 1.5181804 1.4344726 0.7891532 1.9139957 -1.539796 0.30933946 2.825725 -4.899413 2.4007096 -0.2826729 -5.967868 -2.2467368 4.427966 -1.2627656 -1.5590994 4.8190684 -4.0640883 3.6776578 -9.197416 1.5102999 -2.0882413 2.177451 -4.709386 3.0577629 -0.4140683 0.71220696 -4.973922 -3.5798943 0.7365224 1.3898146 5.8254685 0.3582861 -2.308713 0.7855074 0.64963293 -0.92952424 0.8878375 -0.4120092 1.8465083 -0.53101784 1.7806336 -1.4376919 -3.1774094 3.2368705 5.5437775 -0.060438022 -1.3892765 1.0233918 -0.38667017 -1.835186 5.0895114 -3.4514704 -2.9436383 -3.4781713 1.3894761 -5.041723 -1.1079706 -1.9822958 2.1058521 0.27390885 1.0480127 -2.5192022 4.914568 -2.5650177 -3.0234041 -1.1614673 3.024985 2.9307272 1.3913525 3.6438768 -3.2354088 -1.9033754 2.0290232 -2.0150216 -4.174005 0.354652 0.032334283 -1.3273538 5.134736 1.37775 1.1317348 -0.101503156 4.3075013 1.31616 7.2908125 -0.41301906 4.4840055 -0.17825085 0.9459147 -5.954932 3.123232 0.015120879 3.9743164 3.8098338	N-decanoylglycine is an N-acylglycine with an acyl group that is decanoyl. It has a role as a metabolite. It is a N-acylglycine, a fatty amide and a secondary carboxamide. It derives from a decanoic acid. It is a conjugate acid of a N-decanoylglycinate.
25246088	3.2961178 3.9042313 2.0337584 -3.9508915 0.32092857 -4.929746 -2.492629 4.1235943 -3.412958 4.4953494 5.04054 -6.352788 0.52965117 -1.0183558 -0.6834961 -5.0179224 0.5452135 3.260184 -8.968982 0.61783904 -3.8739257 -4.4639378 -2.6173484 -9.173219 -3.2418306 6.769122 1.2550089 8.225379 -3.290436 -5.91033 -0.22758858 -4.9510455 -0.6036545 5.3608265 8.144687 3.2497773 -3.4182913 10.289468 -1.1919262 5.2526803 -2.439894 -5.488617 0.6451241 -0.99761856 -7.4176073 1.1885923 -1.3947481 2.206487 -0.9739248 5.549676 5.9934397 2.026392 6.0276265 5.2525916 4.563723 -4.473147 0.70215523 -1.1859772 -0.40683323 -2.13627 0.36174452 -7.817145 -0.45800132 9.037736 3.3346972 -0.45150137 0.994989 -0.25256473 3.8213906 -5.0838223 0.98312914 -0.69761676 -4.700534 2.6673808 -1.1967491 0.003826648 -2.8188818 5.5887423 0.49972293 0.8376261 -4.544097 -2.4403057 0.28292257 5.5362315 1.716058 -0.1324223 2.2816103 2.2793155 7.025918 -5.559097 1.5340886 5.7180123 4.5956326 -1.3380812 -1.2483569 -1.0869312 1.7741933 0.41664258 3.318434 3.0113063 3.8905687 1.6876771 -5.5021353 -0.43433338 -5.5235095 4.873016 1.4086678 -0.53707385 3.2925665 6.8343387 -3.7946627 3.9234242 -6.6190677 -2.3488905 2.100395 -0.64840186 -1.5000558 2.5995243 5.9907026 7.947641 10.42302 1.8693852 -3.772275 -1.0035324 4.2639823 -14.034027 7.3906293 8.70084 -1.3359939 6.3892794 8.697791 -5.5791287 -4.51012 4.489792 7.661687 -1.1119065 4.798862 1.8826898 11.0974865 2.6166143 -4.256587 0.28184193 0.94306123 5.434725 9.514346 -10.744505 -3.6659074 9.337684 -6.749407 0.9146606 1.7089571 0.30488932 -7.876144 0.99998075 -3.228087 2.7756991 5.203043 7.829406 12.236702 -1.9946512 -11.010922 2.6516073 -4.1358514 -6.0364637 6.336197 -1.0675968 6.092274 8.237585 -4.8389745 5.299352 2.6297345 6.513549 0.2343075 1.2076895 -2.0978255 0.025823966 9.911726 4.8296523 -6.0928674 -7.4682617 0.6249838 2.40704 -4.400436 0.82758677 5.505519 2.1324296 -1.8124441 -0.75317115 3.9271078 6.1819477 2.2975256 9.617509 -1.8954877 0.7614505 -0.9701499 3.3406858 1.611677 4.721037 4.0684114 1.5106407 -4.514173 -0.732148 2.9223137 4.458812 2.0300257 -5.570446 0.4472685 -0.9968474 -0.018837206 0.7644086 -2.9616332 -0.63259625 3.0843468 -8.149472 1.2958412 -1.1881683 -3.7896328 -3.7005014 5.4944797 -3.2737658 -2.3841767 4.2731805 -4.5857 4.9524364 -13.324259 0.63066983 -5.3094125 -0.62082946 -4.3792915 4.7340474 0.9989965 0.95907724 -2.7680185 -3.41513 1.0364913 0.6301051 10.516645 -1.4221474 -4.919713 -1.962724 -0.6831814 -2.4513602 0.7407781 -1.8478884 2.7198906 2.3784091 1.7865448 -1.3356915 -3.4270544 5.5911345 6.544255 0.5783993 -2.440055 2.509022 2.6288867 -0.51742995 6.278792 -6.361831 -7.0488434 -4.85704 1.4850484 -5.3712473 -0.69441426 -2.6922886 3.0456538 0.50928235 2.1331666 -4.3311496 7.2528787 -2.339393 -4.6177325 -1.6708165 3.146766 2.209245 1.9301839 9.204349 -0.80475724 -2.8060822 4.6753893 -3.1767688 -4.375268 0.39844573 -2.1169133 -1.8801157 6.837325 1.9896148 -0.010303542 -2.7538788 7.153639 4.6169047 7.0189424 1.5611594 6.449077 -0.27579266 3.3589954 -5.7289534 3.469785 0.107928276 3.2354805 4.429678	Vernolate is a monounsaturated fatty acid anion that is the conjugate base of vernolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a monounsaturated fatty acid anion and an epoxyoctadecenoate. It is a conjugate base of a vernolic acid.
4908	-2.2585664 3.897817 -0.95935 -4.006487 2.9790835 -5.6459136 -6.016502 3.4132438 -3.1020472 2.026699 5.413672 -7.7122116 -0.24783416 6.1161723 2.9536939 -1.2130516 -0.1429122 -0.5671001 -9.019177 3.8036819 -6.1878924 -2.9045632 -1.9348425 -5.507472 -1.9187573 1.3186619 -1.5695449 6.347094 -1.5720066 -4.4969597 2.0273 -1.1433471 1.8099843 4.1493144 1.8216674 3.8367 -0.48083442 4.0179486 0.5716819 0.28623447 -1.5323462 -0.0044402927 -1.9283507 -3.3835323 -2.1986876 -3.2551563 4.845675 -1.92378 1.1790015 5.1637883 4.861137 -0.86678 3.3694987 3.0162764 0.30877927 -1.7245097 0.73451245 -1.9958993 -3.8867097 -2.8174055 -2.4094791 -2.0167713 2.2402117 3.3366902 -0.8859047 0.17333934 0.98926413 0.815543 -0.99508065 2.286608 0.117613345 1.2590742 -4.1918316 1.3531021 -3.350098 0.5680294 -4.4775996 6.316287 4.686504 6.3922343 -1.2127299 -1.5527534 0.47053987 2.7263644 0.47295034 -1.528522 0.8270323 -1.6035672 9.131801 -2.3884552 -2.929506 -3.3635907 -0.29550368 -0.036613807 0.95070565 1.0791675 -0.52837723 0.6529029 -1.8514988 2.2800937 -1.1248348 -1.5480332 -3.7262928 -1.5074139 0.78432417 0.5850708 1.0703828 -3.730337 1.1063589 4.1897473 -4.351531 -3.3161361 -5.515193 -1.6221639 4.680375 -3.2252805 2.0063932 2.668179 2.692949 4.9261646 4.4803495 -0.26977426 -5.4260097 -0.07659985 6.0239587 -6.960643 7.865968 5.3566885 -1.7165657 1.7295346 5.8450675 -0.592248 -5.80587 3.24263 6.022426 2.2169697 -2.3471134 -3.0846117 5.088612 4.4030576 -2.8326585 -0.8042362 -0.7985407 3.8023922 7.080115 -7.989383 -2.8279827 3.526433 -7.7470784 1.4987563 7.052467 -2.254306 -9.618525 2.9890192 -2.0904763 0.1219061 4.944118 1.6971241 3.6460764 -5.608691 -2.5068479 -0.8822188 -5.5549164 -3.5556986 5.90795 -3.3720758 7.6978755 4.7711773 -2.150972 -2.1198833 0.09832911 -0.2609949 4.369847 -1.8197407 2.6103756 -4.574932 4.452346 1.4840573 -6.53812 -3.9460127 4.6725025 0.14180343 -2.297683 -1.5653409 6.1479406 1.2816769 -4.063676 2.5940926 -0.5043992 1.9303292 6.3143725 -0.22330117 -1.2173305 -2.4769468 -3.7420201 -1.9221222 -0.1623106 -0.049159497 1.2529476 -1.3996643 1.1211628 -5.297764 3.1068914 3.6159678 -0.6385793 0.70934093 -0.72992545 -0.6338866 4.318677 2.6254175 -1.9291346 4.694085 1.5306764 1.5498306 2.1005046 2.6637285 -2.0915334 2.8985221 -0.62893265 -1.7893995 2.3050969 -7.3775873 -5.5745134 -0.8718949 -7.290583 0.10485062 4.0369415 -2.4687207 0.29992232 -1.9499066 -0.35684952 7.078546 -0.60300756 -3.952197 0.021835826 1.6928498 0.97170687 0.35369384 2.0423138 0.22930788 0.0042587146 -2.8026984 -1.11239 -0.19486134 1.6492105 -0.9176792 2.7685518 -1.2501761 -3.7493737 1.2400926 2.0335994 3.2685082 5.574089 -0.14005676 -3.4997816 -0.54092425 2.6455312 -4.7665515 0.01656899 -3.70428 -0.45382413 -2.9970047 -3.9323213 3.4628487 -1.7981954 0.6135678 -0.8186015 0.8333676 1.794431 3.085633 0.64336157 -2.1408808 2.41319 4.4515176 9.656768 -2.9728804 3.291332 2.6319318 1.6652818 -0.2672218 -5.6903234 -5.908389 -3.3861752 5.0090966 6.722927 -2.3172436 3.0758948 -1.0228274 2.8813264 -1.995695 3.6793213 1.8474019 5.376596 -4.242116 1.2658159 -5.418738 0.042911053 1.1362784 -0.6287727 3.5080857	Primaquine is an N-substituted diamine that is pentane-1,4-diamine substituted by a 6-methoxyquinolin-8-yl group at the N(4) position. It is a drug used in the treatment of malaria and Pneumocystis pneumonia. It has a role as an antimalarial. It is an aminoquinoline, a N-substituted diamine and an aromatic ether.
12391	2.4276142 1.8079159 1.2200077 -4.1450887 2.334159 -1.4308771 -2.1968317 3.557825 -4.8988676 2.3265703 4.3087654 -6.2556124 1.2385564 -2.1803226 -1.5305198 -2.804781 -1.5444424 3.4113796 -5.428029 -1.4918717 -3.5979555 -2.0170262 1.421288 -8.634746 -0.87987757 4.8626122 -0.3777165 4.839183 -3.9696693 -3.5385275 1.143816 -3.2531176 -0.95696354 3.7475276 3.91999 3.7209868 -3.8325756 9.319898 -1.4057307 4.904797 -1.5614557 -6.6822467 -0.12375602 -1.5527956 -6.0801067 -0.2763809 -1.7458205 1.8065581 0.74617356 4.1686535 4.183655 2.593149 3.5595922 3.9533093 2.1936522 -5.142802 1.7567217 -1.8520511 0.4905252 -1.9972951 -1.6566445 -7.666317 0.8421278 9.106097 5.5575695 0.38483235 -1.4725987 -1.6568809 1.7164192 -1.2692938 -0.93263996 -3.0215495 -2.959699 3.887056 -0.7967819 0.5603233 0.62206817 4.024425 0.54062027 -0.11970674 -4.0636277 -0.5090454 0.61584306 5.3821535 1.1284649 -0.046157077 2.5296636 1.1174338 8.085941 -4.1629324 2.3820074 5.2499228 3.558991 -1.4838963 1.0227774 -0.39782515 0.9306305 0.18864901 4.8697386 5.478936 3.3135142 3.3878198 -2.825882 0.653094 -6.134261 4.655123 2.0972333 1.4630607 1.8853567 6.324747 -3.0424914 4.3932076 -5.096903 -1.7163554 0.6032301 -0.47409153 -0.58567184 2.9264245 4.528288 5.888469 7.826759 2.8574126 -4.4406137 -0.585496 2.2468793 -9.214002 3.961805 6.205527 1.9022642 4.087397 7.9055667 -5.0908284 -2.868644 3.0966473 3.9747775 -1.3816748 3.7945867 2.4887333 8.142476 -0.33040988 -4.9248767 1.169768 -0.42625272 2.5338445 6.763145 -9.292533 -3.725278 6.9374533 -4.8530912 1.5110439 1.5370741 0.03847161 -4.210128 2.3556137 -4.085394 2.0267482 3.3569508 6.714713 9.295123 -0.2179425 -5.8890452 1.3004656 -4.2925596 -4.9499507 5.523313 1.3715876 3.2258449 6.4923444 -3.0185156 4.993986 3.2486155 6.7519207 -1.5593123 1.2352536 -1.9854355 -0.05940865 8.604143 3.2585874 -8.42204 -9.066952 0.48867214 1.5711261 -2.5669785 0.9461146 5.238947 2.8911092 -1.3364712 0.32639417 3.481879 6.04405 0.47947234 8.356267 -2.5790594 0.10508142 -0.022988081 0.6670818 0.1075809 4.6287475 3.768331 1.5018827 -3.908006 -0.895691 1.8179302 2.2175527 0.61108637 -5.0557404 0.4035567 0.038273424 -0.5690187 0.56732154 -3.7892942 -0.93943465 4.366389 -6.3504963 0.2760734 -0.6418512 -4.723146 -1.5188856 4.9188437 -2.7993288 -2.8392897 3.7348523 -3.4197724 3.0771198 -12.111549 1.7393794 -3.45283 -0.81512433 -4.487035 4.5105543 -0.19584234 0.9674144 -3.3948412 -3.1670337 0.4051539 0.740206 7.2851048 0.3838731 -2.5390525 1.2626039 -1.020294 -2.203064 3.2449188 -0.9880806 1.912086 2.6852546 2.8342528 -1.755254 -2.923819 4.7889967 3.3743513 -1.1360674 -1.0680066 1.2436855 1.3347703 -2.2084765 3.4837904 -4.343253 -5.116114 -3.4027264 1.2482717 -2.9927719 -1.4037248 -3.5041008 4.210203 0.1648339 0.14945102 -5.5217867 5.458569 -1.0682427 -3.0878446 -3.9855447 0.80856633 1.4582467 -0.6886859 6.3557563 -2.815227 -2.2547731 5.8761206 -3.0150535 -3.5951037 -1.2559229 -2.258507 -1.3229027 5.76241 3.2798197 1.7294967 -0.8841145 3.812432 4.1035824 5.588324 2.3272104 4.0525184 -0.13491069 2.5407197 -5.440708 3.727109 -0.25549483 2.0484462 3.6922677	Pentadecane is a straight-chain alkane with 15 carbon atoms. It is a component of volatile oils isolated from plants species like Scandix balansae. It has a role as an animal metabolite, a plant metabolite and a volatile oil component.
101936045	8.256454 4.6640863 -0.9967015 -2.4791648 -7.1845903 -1.617829 -4.8643627 -2.8658152 4.372058 9.624787 12.944731 -9.957517 -4.750982 16.423067 4.2884855 0.3069672 18.967821 -3.3639762 -10.735608 4.5348396 -3.779295 -15.394132 -8.9698925 2.961548 -10.854983 4.3307877 -1.6847014 19.106646 -0.26792827 -9.31486 3.8895648 3.066034 -3.1827006 7.2689686 14.509823 -0.7275964 -1.9940686 5.656308 -7.048906 -1.4204501 -8.416902 5.022453 19.094389 -7.225466 -2.9811218 -1.0038695 1.5727292 -1.5490061 -2.4392135 4.640512 6.8610525 -8.929772 4.6743927 0.56968695 1.0047374 14.705403 0.16929123 11.932639 -1.6231205 -0.56720716 10.333078 -10.192873 -4.3460655 17.768576 -5.4663086 -6.9022703 3.48572 6.562271 0.74125695 -5.5960555 -8.868209 -0.19665986 -10.858859 -3.2241008 8.173713 -4.9586167 2.249581 14.843295 5.8169875 6.230221 -3.151073 -2.2027214 -2.511398 11.062032 3.3696628 -6.3307257 3.972667 -7.47308 14.6642065 -4.397569 7.043043 -3.6994991 -6.5828958 1.8965762 -0.5840233 8.588839 -0.5552435 6.2751155 -8.237277 -4.137466 2.3939428 -15.91934 -6.9990015 2.8462985 7.337651 9.051016 -8.834055 -11.7558975 -4.9973316 11.505916 -10.944151 8.15983 4.608156 -3.1406124 10.176699 -7.3149943 -0.564574 -4.3051887 6.808787 12.375799 3.9522693 6.167058 -4.083429 -3.1994045 12.642927 -14.545134 11.532449 2.1579905 -4.398572 10.927932 -0.26935294 1.6424453 -13.057331 1.7302823 11.986682 6.9545436 4.7943425 4.908251 13.009857 10.66516 -9.686792 0.04554628 1.5830429 5.1485167 0.0036555678 -8.842886 -11.359856 6.0476027 -4.0662336 -1.7915478 -8.1756 -3.3801517 -9.252001 4.1643505 7.4506655 -2.43319 4.889328 5.9022202 10.3204155 -6.746855 -4.3571873 3.2245586 -7.6477385 -4.087005 -17.288824 2.5609198 12.6363125 3.2799993 -7.254932 -5.3229265 3.6282108 9.448825 -1.190517 1.7894744 -4.7178164 -3.9732785 -2.8008387 9.528317 -3.2235122 4.1988635 -7.1253753 5.4983068 -10.917513 -0.3639442 7.2831497 0.5474198 -8.504972 3.825221 2.2927568 1.9701492 10.094728 7.0153103 5.7334013 -10.624931 7.7349186 0.9929203 10.453606 -2.4583013 2.6235163 4.2992167 4.800748 5.314872 6.9877114 11.458865 5.0926795 6.0245275 9.087185 -1.7395308 3.3073068 7.0162272 1.0465876 -0.7950917 -9.721688 -9.513155 4.1059003 1.7192055 1.4769485 -3.093216 1.9500341 5.047255 7.910799 -7.546426 -6.8185782 -1.4313552 1.5700027 -12.914186 -2.4514377 2.2058208 2.7675245 8.342059 -0.34194523 1.6874092 4.8926444 -5.4571347 2.5651574 4.760833 4.892292 -0.7178485 -4.1214304 -15.200134 -7.329387 1.3521852 -8.732598 4.0733895 -9.25543 -2.863391 -1.3594201 10.069895 -4.519229 -7.882638 0.6868696 2.5604637 -3.7474105 0.8046544 1.0290331 11.605209 6.5414076 -4.113725 3.8605518 -0.93324363 -11.549917 2.9539495 -7.6820393 1.8903028 -4.8844986 -7.011549 4.160927 -1.1339463 6.7782726 -4.5683565 1.840797 -1.3235568 -4.6672792 14.559524 8.673127 -0.5791284 -3.411292 3.4848135 -4.428679 -8.54244 -14.811836 -4.523127 -0.9361713 0.81212115 -1.1701387 -7.065755 -16.029562 0.5059805 14.0255785 6.044193 7.204335 -2.8345902 17.746511 5.9471493 -7.7734456 -17.571106 1.1241951 -4.3367157 3.289048 8.458214	Hypodiol is a pentacyclic triterpenoid with formula C30H50O2, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a diol. It derives from a hydride of an oleanane.
51040900	-0.20648253 4.1001067 -5.2061996 -2.007512 -2.891092 -7.785483 -6.537876 2.3169644 -0.36355546 5.5121655 9.031314 -8.338554 1.0387795 13.930532 8.510077 -3.005565 9.421715 0.5025475 -14.860001 1.7929839 -2.5342925 -10.309297 -2.4858007 -4.315548 -0.03881274 -0.63292134 0.6122188 15.043024 -1.387446 -4.5400963 0.48600444 -2.7564158 5.1090083 4.8635526 4.6821146 3.290965 1.7431327 3.0570462 -0.17092286 -5.8902392 0.5853101 2.8481505 3.9006302 -11.61571 0.28704622 -5.222895 7.234121 -4.9131436 1.9464962 7.006835 8.067212 -3.1617234 8.12702 6.9266586 -0.8357469 5.2859435 -7.7959156 -4.2398534 -4.3041806 -3.3502607 3.444408 -3.3544664 -4.2018905 5.191077 -3.0174968 -2.189722 4.1405587 4.7515173 -0.28347602 4.071272 1.3636938 -0.63680243 -4.9745803 0.039068773 1.1256113 -4.5812387 -6.761904 10.871322 9.455963 5.908186 0.6111257 -3.6837351 -1.4681926 2.299337 1.7617998 -3.901403 -0.34202382 -8.02267 9.981332 -3.38866 0.63881063 -4.866018 0.94039536 -1.2881308 1.6520954 3.9780338 2.1118286 3.0562227 -5.703379 -3.4320345 -0.20431605 -11.647639 -9.931465 -2.818032 6.3794446 4.741905 -0.768993 -5.789403 2.6512318 -0.020525277 -5.268214 -1.7397137 -4.87034 -2.803991 7.633024 -5.4927444 1.5262147 -1.9176748 5.051767 11.003143 5.393316 0.80985147 -1.4019532 -0.42760217 10.754034 -11.8849 8.670216 5.261133 -5.083394 7.3247476 4.3951387 1.5995467 -11.583275 2.502382 14.0448065 6.713761 -1.5637414 -0.42054343 6.328161 12.641777 -5.4569297 -2.4770036 -1.9783413 7.804627 8.955272 -11.179817 -3.9272172 -0.8149021 -10.455688 0.25091934 4.661808 -5.5649753 -19.231457 5.01546 -1.3291758 -0.809032 6.898024 3.0263398 2.3959146 -9.630642 -5.793531 2.5673609 -1.3278071 -6.997849 5.519881 -1.7035534 11.244974 8.299125 -7.341361 -7.0572004 -0.61265576 7.424562 5.841812 -1.1646273 -1.0885324 -3.7072823 4.2588434 4.192472 -4.6318808 3.5987172 4.342778 -0.4823986 -11.8600645 -5.6939673 5.903574 -1.7922788 -10.867606 4.716694 0.8130887 2.2769132 4.1158724 1.5430373 1.3868133 -0.42897975 -4.0244026 -1.359124 8.676075 -2.6447084 0.084238276 1.9069898 3.2142591 -9.655623 3.4317372 6.111922 -0.40840793 0.6441744 1.1585752 -5.4205165 5.6739225 0.84123796 -4.0403605 8.644715 0.36530504 -6.4987764 5.6231318 0.8246644 0.4425431 2.6973066 -0.23931952 -3.2728493 5.103937 -8.400129 -6.7419395 -0.25807333 -6.586337 -1.6361164 5.128328 -2.1281238 3.95337 -1.9427347 6.597401 9.020819 4.241884 -4.163726 -1.7986579 0.09589992 -1.8902012 -1.6007538 -2.376083 -9.562758 -0.9740251 -5.8768315 -7.8466887 -0.18442161 -1.3794322 -1.6809247 3.2875473 0.9306285 -4.7080317 -0.19217671 1.9904199 8.4116 2.8279817 1.2093202 -2.539574 -0.59664744 6.0772457 -7.0340366 0.4906951 -6.312291 -3.1779761 -7.4590616 -7.5294228 3.5563617 -9.525657 0.8308972 1.2013731 1.7302312 2.6111028 3.8719034 4.509541 -4.761573 0.22561766 13.475291 9.123113 -2.5970566 5.094106 9.004221 1.7366284 -2.298252 -16.40804 -3.7014894 -7.776116 8.581911 7.324995 -6.590546 -1.0471729 0.8838166 12.460132 4.3527374 3.0674486 2.096771 11.501918 -0.18770966 -0.14099959 -8.04874 5.456143 -2.1089742 2.6717923 6.9517317	(-)-(2S)-5,2'-dihydroxy-6'',6''-dimethylchromeno-(7,8:2'',3'')-3'-prenylflavanone is an extended flavonoid that is (2S)-flavanone substituted b y hydroxy groups at positions 5 and 2', prenyl group at position 3 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is an extended flavonoid, a dihydroxyflavanone and an organic heterotricyclic compound.
49792003	0.17593727 7.55423 1.8808923 -6.9185576 -4.6571774 -14.456534 -5.848138 2.9606366 -3.4287732 2.522261 11.981599 -9.548322 2.3647208 4.4479437 2.2587726 -1.2429805 -0.13612822 -0.026396178 -13.370419 5.969951 -8.592724 -9.078822 -0.8390216 -9.648451 -3.0359054 1.8448511 4.5886946 9.371473 -3.734013 -7.840844 -1.2554541 -6.840526 0.171991 4.873535 5.8688636 4.9872565 0.95285445 4.661952 -0.68411386 6.4698544 -5.314656 -0.38158303 -0.93423665 -4.7047873 -2.1008422 1.2301095 3.594307 -0.33260828 -3.0386844 6.0946836 10.559711 2.3885283 1.0225006 3.6835892 3.0252633 1.0436844 -1.2877411 1.0723574 -1.9194189 -0.9356901 -2.1236255 -3.6279473 1.2573757 3.8787422 -2.3696623 1.8528497 4.5811024 0.5262518 0.30171221 -0.20548165 5.522808 5.033245 -5.9520197 0.18013296 -7.0989127 -3.8869784 -9.04584 4.5879855 4.241284 8.544967 -2.8438973 -6.9183407 -1.4935298 0.9613667 2.395657 -5.8215303 -1.9665561 3.1649106 7.339791 -0.28246784 -1.271286 -5.886812 -0.30046543 2.9827492 -0.26172793 3.2134376 2.84141 -1.1778758 -8.244023 0.64171714 5.585748 -3.528966 -7.254492 -5.2633367 0.4701621 -2.184488 -3.5497937 -1.3769914 0.8530558 -0.34474137 -2.6486046 -6.021672 -5.631317 -0.9451976 7.593372 -2.1919074 -0.22498256 2.4675262 3.8932111 5.780239 5.5628066 -1.2332091 -5.6342683 -3.1964695 5.1819115 -7.122814 7.6540318 11.353055 -3.878869 0.9716249 4.3358874 1.2520651 -9.718915 1.4091574 8.946339 2.6964927 -1.727219 -5.239545 9.9767685 3.0019317 -2.0996656 -0.60957855 -0.7734577 5.8281116 11.671563 -11.676633 -1.0093131 3.0225692 -1.1438739 0.33988696 3.589241 -1.1710932 -12.429595 1.4757977 1.8825464 2.8405924 6.292215 2.7702172 3.8878007 -5.0127106 -6.6316304 2.4072452 0.76432765 -6.2330427 5.842422 -4.183787 11.792407 4.1171174 -3.9903991 -0.07046061 -1.1684519 7.3321285 3.8948057 -0.2947755 -0.8202524 -0.3239064 9.05707 5.2008953 -4.503588 -5.8440814 4.5864735 -2.948048 -11.601681 0.13665007 2.088721 -2.138895 -6.4284806 1.436702 1.7123077 3.7435074 7.2090263 6.5411243 3.8568516 -1.1967629 -3.686047 2.5780168 7.5612645 0.31676105 -0.6224513 -2.725954 -2.4123557 -1.9004915 4.0427322 4.2209797 1.4841647 -2.0974035 1.498354 -1.3935978 7.396986 1.5858588 1.4059057 0.85742146 0.89930016 0.74664754 3.3691692 1.8656038 -4.824751 -0.5028956 3.2001448 -2.0226548 0.90307546 -0.30324546 -6.124771 2.2885542 -9.322675 -0.08709868 0.8413459 1.9403727 -3.9183054 1.7401462 3.7906356 9.563323 -1.4765402 -1.9344426 1.1171975 -4.3906107 0.96434945 -1.7929368 -4.034727 -3.4019501 1.4605664 -1.6853676 -1.3045017 -1.9669917 5.9750185 -0.9524573 -2.4833806 0.8486689 -3.69486 3.2494633 5.547207 6.733952 -0.52561903 5.161627 -3.18362 -0.8219927 4.53573 -5.237584 0.92501384 -1.123753 3.2193265 -6.3740253 -2.9264355 -0.8586695 -4.270901 3.2537398 3.4969974 1.6062864 5.5243587 -2.2439334 2.3122938 -2.6584842 -0.20971873 8.746055 8.402657 2.8734062 3.2194445 0.67615795 -0.10416819 -0.6181597 -6.371484 -1.7571929 -3.6190906 4.2370734 8.512508 -1.8046442 1.5747571 -0.67170846 5.4893837 3.1580322 6.2120852 1.0786805 7.052866 -6.904468 -0.7281776 -7.6318226 -1.3633844 -0.83032614 6.855541 3.5902739	2-O-caffeoylglucarate(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-O-caffeoylglucaric acid; major species at pH 7.3. It is a dicarboxylic acid dianion and a carbohydrate acid derivative anion. It is a conjugate base of a 2-O-caffeoylglucaric acid.
91853953	-3.6417415 8.872155 5.427512 -0.71228385 0.7687912 -25.33184 2.886587 -0.78608125 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233934 6.311497 -3.5097754 6.7408 -11.17285 -29.855234 14.134892 -7.050888 -18.814169 -14.158137 -6.500392 -10.976693 2.816549 3.4184935 7.470147 2.0028825 -7.3593216 3.0551581 -2.343244 4.1032004 11.104006 21.169403 0.1931395 -6.7915707 12.531483 3.3900175 0.27957863 -14.058363 4.786516 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463825 26.483076 8.889223 -3.8604295 12.765242 1.8578576 18.888319 0.1369295 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356169 1.5735579 6.6827927 -7.780188 -0.2158545 5.5155535 5.3411765 -1.6555718 -9.703211 1.2744743 6.075592 -12.320817 5.235711 0.20912445 -8.515175 -20.865133 13.982514 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.53196 6.787878 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194477 -0.50835365 -0.63993907 4.3442273 -1.9256668 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918539 -17.53771 -0.68950176 11.661287 5.1059155 -1.4943489 2.90046 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071708 -23.878445 19.86718 10.223584 -15.570824 10.235924 -0.11029613 5.890707 -15.353362 20.516405 26.683113 5.5546026 6.699165 -4.364279 19.973495 17.067009 -10.59051 0.04394277 5.359038 5.687135 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367555 5.1148357 -12.43861 5.0127115 0.21614589 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320934 9.814903 14.101135 10.698382 -3.1319087 -4.1172023 0.9727206 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.7911217 -12.452092 0.3119548 1.3533101 -4.8303947 4.324677 -10.554864 4.408814 -1.2951686 8.643358 6.6898656 2.99246 8.53321 0.7398002 9.830165 2.3937423 1.545279 2.6700692 2.857987 1.4173589 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276876 -2.8442123 0.7935835 -0.20725223 10.26616 2.808643 -2.8236966 -9.599147 -4.775314 -6.601723 10.4386015 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474777 12.499078 -5.117874 -12.324971 -11.976736 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162159 13.570319 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682804 3.3170166 1.9003752 -8.680937 -3.494672 -2.4131582 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934175 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.244109 9.2020035 6.911906 12.634851 -2.559824 1.4023806 1.0362087 1.3544112 1.3557962 19.317888 18.253464 -1.7847242 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369173 12.695848 -11.488305 -7.423477 -4.9910636 15.461267 4.7435975 6.320052 -7.4914584 22.012423 -1.8381581 5.521445 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Beta-D-ManpNAc-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp is an amino trisaccharide consisting of a 2-acetamido-2-deoxy-beta-D-mannopyranose residue and two beta-D=glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-cellobiose.
50909858	10.833782 46.442863 20.069674 -36.027763 0.8254705 -71.182495 -8.459806 27.038956 3.9763675 22.311651 27.443455 -43.97051 -19.456928 -1.940495 -1.4898878 -21.21103 6.9404407 5.875964 -91.33553 31.313648 -46.22517 -59.14492 -28.081173 -62.21875 -32.072098 35.290623 13.06679 51.25407 -22.325567 -39.10744 10.671307 -36.100796 -6.056259 45.268593 67.11556 23.33444 -28.256521 81.77198 -10.62503 31.043825 -43.681942 -17.559694 -1.2943423 -12.875509 -51.3385 -3.7781193 -11.770988 28.726017 -14.948743 70.51785 54.7051 6.4512687 44.380665 26.4897 50.73281 -22.914022 5.454988 20.660719 -13.745784 -17.975748 9.96386 -62.83925 12.597621 72.62883 9.665261 1.6057673 18.717007 1.6027503 19.026522 -22.034023 -3.1749058 8.23432 -49.929237 32.133583 -10.667399 -7.607607 -44.882664 50.2876 5.905858 19.462984 -55.408215 -30.800152 -9.278971 30.533592 25.553492 -16.535406 39.25324 25.797747 72.018005 -25.34546 8.44794 20.656958 14.299957 5.2601147 -6.371097 -0.8596641 32.185875 -1.1243339 17.636145 15.379776 48.907948 14.981102 -53.422676 -13.25721 -16.690985 23.700504 -1.6240513 5.5481787 14.107567 54.154354 -40.254066 25.124643 -24.281015 -4.9824023 47.883945 -18.557861 -19.820175 25.027311 52.9509 46.540413 63.385704 20.40551 -65.38507 -14.5696 32.268192 -97.1445 67.70215 71.43359 -21.392393 42.637943 47.780563 -11.851788 -55.1996 58.457794 81.63643 -3.9700074 28.692312 4.4284563 94.64584 27.891933 -40.65881 -0.90840554 3.5718696 34.473507 94.21373 -83.21634 -28.31935 81.02742 -51.268932 11.146943 28.107388 16.690668 -55.08654 13.643527 -14.331066 31.42269 73.327286 70.56193 97.908875 -14.139513 -80.19917 7.688376 -46.878384 -31.856722 37.146618 -11.129555 92.21958 45.878822 -52.21754 29.83502 35.15908 61.88908 15.764513 -3.783381 -20.191233 0.4646691 92.10942 58.263096 -49.830147 -58.36154 -15.944263 6.0075283 -47.32005 11.626865 32.101845 10.930679 -5.2184315 -7.3329268 38.662865 37.34827 30.22426 71.60246 -2.0219924 13.199408 -3.5983667 19.947958 21.366829 29.438309 20.332628 8.632602 -32.21953 -7.172266 32.815598 51.54131 26.973616 -27.804525 6.3050833 0.2847951 7.244892 31.791975 -4.6865807 -12.960833 -0.58835566 -37.861385 -10.872623 13.7337265 -35.471527 -9.694373 51.461697 -21.598536 -16.586256 21.120872 -24.524546 48.45136 -89.31387 -17.367128 -40.148754 17.24726 -22.5352 40.222378 4.7873154 21.375076 -16.129446 -22.108755 10.878138 1.8073255 74.32957 -0.18459778 -51.14091 -17.26283 -2.8558025 -12.537189 10.472677 -18.135218 45.34823 10.64581 7.4733744 -22.508528 -24.636677 19.656721 39.64987 6.8725753 -19.27951 20.31267 16.82381 9.3554 27.658123 -62.843136 -33.922077 -4.1928825 -7.7086883 -36.55762 10.808462 -20.495213 34.35432 -10.298171 14.68914 -13.582479 55.28536 -23.665026 -12.045174 -8.464402 7.209135 9.376381 49.044933 72.60633 -19.161371 -41.063286 38.426544 -1.335594 -17.777279 -11.246568 -10.698416 -3.6203213 56.95639 -6.037585 -8.744498 -16.713867 46.223984 17.570154 51.750835 -9.9604645 72.34503 -14.767609 18.117657 -76.86455 7.438514 -12.735003 38.5457 37.762337	(heptosyl)2-(KDO)2-lipid A(6-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3. It is a conjugate base of a (heptosyl)2-(KDO)2-lipid A.
10098570	12.121117 10.93658 -0.38389468 -14.350868 -9.566135 -9.551009 -15.155161 4.2656436 -11.331591 14.5362015 25.921751 -11.870899 16.71954 13.880529 9.94659 -13.811522 14.873033 -1.2446709 -23.274107 2.4938896 1.4250101 -9.803579 -4.627205 -14.411956 -12.232657 -1.5067378 14.214401 29.475872 -7.6168513 -15.406275 -3.1756277 2.0690017 -1.5905645 6.0426283 21.597519 12.182541 6.527321 2.0382903 5.6090784 1.9118327 10.040025 -0.17162272 2.1597655 -11.037041 -2.22041 8.293647 1.741529 -4.0166483 0.34021363 -1.9914656 14.015701 0.39453524 2.2315247 9.868865 0.8590753 -2.3175435 -7.638781 -1.6812199 2.1185424 -7.663322 8.440133 -1.7473863 -2.3155172 11.634432 -6.366137 6.823659 4.0356565 2.6275694 10.213412 -11.41957 14.9342575 1.7086376 -20.467804 -2.5968802 -7.5619173 -2.3493474 -18.004238 11.241259 12.605476 8.959 -6.1316476 0.26262778 -0.2361723 15.636126 0.23875973 -2.6916835 -9.074972 -9.078557 11.095203 -5.2934957 -1.2488698 0.95586306 12.481639 3.9532948 -2.3545437 1.6516687 3.5209997 -0.1740098 -5.216875 0.3920251 7.0120077 -10.006508 -10.252759 -3.1276143 -2.9996688 9.139653 -2.4665802 -4.7645006 8.925156 3.1878703 -4.2456574 3.573289 -19.866327 -14.124691 0.83597314 -8.291943 -6.5711045 13.574517 7.227295 18.225569 14.239346 -3.188424 17.651842 1.1153816 10.568957 -24.420555 13.943861 9.799345 -4.314378 11.61406 5.715004 -2.9674592 -17.922682 7.1708236 11.314082 -5.3489785 -2.5075712 -2.1829948 24.076233 18.039896 -3.6803865 -0.4433964 -0.9733235 9.326803 12.831486 -34.24191 -9.214784 8.590783 -11.590274 -5.1578345 -8.706353 -2.6147053 -21.013304 10.537679 10.184939 -9.413047 -4.2186823 13.840712 18.143406 -10.825195 -14.838535 11.399578 1.4293348 -10.958665 10.469418 2.6314452 2.6732605 21.481045 -9.600301 0.12267895 -0.4163208 20.643845 -0.6846969 9.32072 -8.482968 -0.4288097 17.092445 10.625708 -4.3119636 -3.6342616 7.1554575 -1.3253427 -16.08797 -4.7644386 3.0200362 2.1156428 -18.021198 2.4122486 -4.221769 0.698122 8.075581 14.025082 7.511754 -7.1415544 9.981624 8.471717 15.697585 -7.9844704 9.9759245 7.8529925 6.927026 2.2040093 0.67891544 4.0446825 -4.9668083 -4.3735313 5.324193 -12.560298 12.613913 -4.6619315 -5.710401 10.8170595 9.78544 -5.7327037 9.203645 -4.80078 6.02332 -4.897902 5.3486905 -1.2083908 1.6033357 10.878023 -14.099533 2.1585681 -13.276292 10.871981 -0.49821648 0.88181466 2.7222466 5.8968105 3.8359168 12.28537 1.2836869 -10.330407 1.085147 -6.7737107 -5.280356 -10.738104 -8.491258 -15.344391 -4.8463817 1.3486314 0.1224789 -7.3328366 -4.581687 10.297559 -4.5337706 3.426136 -9.054134 11.737287 2.4264119 6.0226483 3.2809138 0.4137292 0.0123129785 -7.699026 9.860733 0.015139885 -4.980213 -10.251683 0.77026504 -10.856807 -11.5462885 -0.37744406 -8.853786 13.251533 12.736681 4.426474 5.958915 -1.198249 -5.9994173 -7.294417 4.263318 7.759678 -5.8660445 4.358305 1.5276283 15.0858 6.5900187 -1.3820118 -21.094547 17.287138 -9.547653 3.4713402 4.130144 1.9005226 0.0785107 2.6811209 11.409829 11.932832 8.27208 7.289932 3.0556479 0.4365173 -4.6322427 -6.7050633 -1.0775573 8.146618 3.8647158 4.5731936	Chlorobactene is a carotenoid that is 1,2,4-trimethylmenzene in which the hydrogen at position 3 has been replaced by an all-trans-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl group. Found in photosynthetic green bacteria. It has a role as a bacterial metabolite. It is a carotenoid, a member of benzenes and a carotenoid phi-end group.
72715846	5.7323766 21.39866 4.209909 -9.155521 7.141676 -27.854704 -2.2618186 18.530523 4.4462237 14.042987 15.329042 -17.577644 -0.8217218 6.035236 4.6254706 -10.157869 7.9009223 1.3504208 -36.805447 14.893583 -21.292175 -20.85039 -19.625486 -22.53476 -16.574963 10.786649 5.403725 21.109575 -9.805292 -17.002893 -1.0017505 -2.6419122 4.8922544 18.999647 20.435452 11.03511 1.8405975 26.067265 -0.029686363 8.2183075 -14.612574 -1.3618482 -4.8624067 -8.545725 -24.71537 0.1601464 5.974141 1.8035815 -3.5507805 13.310961 23.051271 1.3275422 14.4314575 14.71574 20.680618 -7.318639 2.9992347 -1.4769114 -7.006104 -14.155374 3.9376476 -16.924326 12.097996 21.304623 -4.5921597 -0.7775993 5.8571053 2.2958016 7.6150694 3.6637642 1.9584203 8.687779 -23.02002 11.857564 -1.7166358 1.5451987 -19.781282 11.014281 6.2959604 7.8747554 -11.507753 -12.613768 -1.3259898 12.117532 3.8194506 -3.4407203 12.228128 9.042172 20.29179 -12.824207 -4.0957384 1.7383101 10.345537 5.3471456 -5.918849 -1.4334283 15.588859 -4.247585 6.834435 5.5171466 12.39588 10.124917 -15.001024 -3.7060513 -5.381845 -0.7966011 0.9961671 -0.25744167 9.308014 25.99743 -19.235092 -1.5791442 -16.287258 -2.8960564 13.929918 -3.455769 -2.1664655 4.2744756 14.202394 18.293364 21.411366 0.26300666 -28.871576 -1.8991202 12.37271 -27.211245 32.108414 19.540226 -4.020201 22.99571 18.017452 -1.9915004 -20.088285 21.58098 30.665634 -0.50253844 9.399985 1.7199084 35.221558 16.669468 -4.2067165 -4.750751 4.601573 20.178724 32.680973 -30.575508 -10.133396 30.841366 -27.319689 5.393863 18.418509 0.07188703 -27.036222 4.9755793 -10.206866 8.336179 24.280882 25.462101 31.408592 -12.978343 -20.715113 2.2222419 -24.621658 -13.207217 11.200732 -12.011091 34.23655 16.300507 -18.49253 1.0601133 8.342451 14.815527 13.502425 -5.8433423 0.55538595 -6.6012583 31.878536 12.460461 -8.129823 -9.822568 3.8348863 -3.6366653 -10.591987 -0.5733408 19.755375 4.7067876 -4.5828114 -3.9640365 4.478797 2.7529433 18.992275 17.192768 3.231923 -5.867921 -6.693916 8.465749 4.6183224 0.71105254 -0.09701452 -2.5480368 -13.83028 -11.055424 14.309548 18.412453 2.9384284 -1.1919105 3.5077927 -2.5882788 12.299594 14.226063 3.4537473 4.787874 2.8712568 -1.4985499 3.5007355 11.227483 -10.985447 6.1836233 17.596275 -2.6653445 -5.090753 -3.8857524 -11.952265 11.75565 -24.884867 -8.506367 -7.975617 4.335469 -2.3777668 1.3191081 0.1242788 13.23882 -11.441236 -7.8561964 -1.014094 2.7508807 23.258749 -3.468583 -6.65607 -4.740184 6.126308 -0.8939234 -1.7328047 -5.635973 13.378972 -2.917659 2.4771147 -9.997001 -6.26922 1.2878609 18.75924 7.856889 3.1692033 1.4750459 -2.7879155 6.9415426 8.497162 -24.004492 -8.283978 -5.8695116 -2.5974593 -14.504174 -4.1393666 -4.160606 7.9990625 -3.8743544 9.477747 -0.76220655 11.74571 -9.604138 -3.6218133 5.598721 15.787594 0.6411216 22.287443 11.148883 -6.8954577 -15.799699 0.8834959 0.06451243 -2.0674484 -5.775641 -7.6017427 -1.7340065 15.398097 -9.15718 1.2299092 -6.67497 12.946412 -3.9638832 19.685781 -4.629053 17.524176 -5.834496 3.745835 -21.31044 1.5860454 7.540051 10.695187 10.97228	3-oxotetradecanedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxotetradecanedioic acid. It is a conjugate acid of a 3-oxotetradecanedioyl-CoA(5-).
9833951	-0.5104663 1.4881867 -0.08397624 -0.81014377 -0.9339394 -4.254376 0.7733981 1.2391078 -0.7703205 1.0401608 0.8925181 -2.3735766 0.3392635 -0.6643761 -0.5404267 -0.39251348 0.059130758 -0.009185672 -3.351916 2.5844681 -2.869452 -2.6373508 -1.7463806 -3.150535 -1.3954144 1.2415829 1.3550549 1.120475 -0.84575903 -1.5417945 -0.53323746 -1.2723927 0.4235443 2.2183282 1.3564909 1.6429822 -0.31872344 2.228289 -0.5111079 3.1326747 -1.1801271 -0.42252535 -0.90466285 0.15364581 -2.157476 0.48181188 -0.36050817 1.3227781 -1.4632956 1.965411 1.3903098 1.3744872 0.028862938 1.659506 1.7490133 0.34719795 0.20797232 1.2763927 0.17350376 -0.72893006 -0.055682078 -1.6700627 2.2077744 2.2322755 -1.6637093 1.0101733 1.252647 0.3434202 0.15287402 0.19114807 1.0269146 2.083353 -2.3408473 -0.2772323 -0.95880216 -0.63400626 -1.5608463 -0.2683345 0.08281273 1.1661712 -1.4232723 -1.2060418 -0.68312067 1.5541995 1.1402477 -1.9035571 0.12691453 1.8722042 1.3789889 0.91721237 -0.03789615 0.12758592 -0.7775461 1.6772255 -0.2986553 0.9706529 0.046892717 -0.776827 -1.2896373 0.45816243 1.8196675 1.1107174 -1.4738764 -1.7141241 -0.30114967 -1.1719384 -1.2433635 1.8614722 -0.0876986 1.3560625 0.1398772 -1.2383102 -1.7571167 0.2695628 -0.01587297 -1.2269514 0.6316375 1.4740336 0.9879733 1.933095 1.042529 0.59879285 -1.9977919 -0.39763004 0.031007566 -1.3697399 2.4461534 2.5318453 -0.31545904 0.37858337 2.2697046 0.6886003 -2.5627358 1.6650633 2.8358703 -0.28233522 -0.6544921 -0.475069 4.8327866 0.0032171607 -1.7217407 0.08495643 1.0013596 2.3670683 3.7386262 -3.7053869 -1.2488415 1.708334 -1.476254 1.1564009 -0.19918118 0.09812586 -2.7536194 0.9361897 0.60834193 0.4151255 3.2801142 1.7015514 2.3195891 -0.116204076 -2.0586874 0.068339474 -0.7679356 -1.3821177 0.47267413 -1.3257364 3.3773947 0.7422638 -1.0207256 0.124086566 -0.25756252 1.9067233 1.0250113 -0.445386 -0.9013947 -0.3771306 4.8042235 3.1062193 -2.2487283 -3.0654693 1.522328 -1.6563463 -1.9066303 1.2763438 2.679183 0.6544367 -1.1447381 -0.29459023 1.524564 1.1862091 3.0603313 2.5793126 0.38259163 -1.5874363 -1.0135455 1.10064 1.5829222 1.2124596 0.54531586 -0.62516385 -1.652102 0.22175378 1.8081306 1.4763467 -0.3292657 -1.1473184 0.55969214 0.50928336 1.0162349 1.4639667 1.4749798 -0.056122705 -0.18229821 0.2522316 1.9343585 0.8583455 -2.7546966 -0.8776179 2.2129474 -0.89716905 -0.38020563 1.9469061 -1.0624942 1.8658447 -3.942204 -0.6483915 -2.4924529 2.1387515 -1.5235959 1.9365894 0.15907986 1.0902963 -1.8745619 -0.49771625 1.1219385 -0.42313182 1.1638831 -0.012718894 -1.8662269 -0.614501 0.7215084 0.010231569 -0.0846679 -0.25592747 1.4640521 -1.0835464 -1.1064087 -1.1201504 -1.9644215 0.75294816 2.3869793 1.8086509 -0.3771701 2.3720613 -1.11694 -0.025598397 1.2324731 -2.858105 0.44765377 0.9902324 -0.55872405 -2.1729496 0.057468258 -1.2491711 0.06957399 0.33717752 2.7976892 0.40495318 2.1723838 -2.037971 -0.29236463 0.41046056 0.82796204 0.8834417 2.199679 1.0560946 -0.9458441 -1.0117003 -1.2824827 -0.57367945 -1.0613546 0.24907234 -0.88734996 0.0048512816 2.8732798 -1.2266574 -0.040539257 0.07417132 1.6681902 0.031885996 3.3802557 -2.0860868 2.2550116 -2.0051193 -1.7292387 -2.9511535 -1.0666682 -0.34958938 3.1989841 1.3294966	3-mercaptolactic acid is a (2R)-2-hydroxy monocarboxylic acid consisting of lactic acid having a sulfanyl group at the 3-position. It has a role as a mouse metabolite. It is a (2R)-2-hydroxy monocarboxylic acid and a thiol. It is a conjugate acid of a 3-mercaptolactate.
3082533	-1.7015148 2.2254193 -0.8171018 -1.145873 2.3363433 -4.47597 -3.3270507 1.4915482 -1.68083 0.5755002 2.301612 -3.5928066 1.8070741 4.4997907 3.4335651 -0.008073406 0.8045819 1.3369608 -5.0618834 2.791556 -2.8627088 -1.2817221 -0.1722798 -3.0929325 -0.32458034 -0.46084493 -1.0450484 2.7794573 -1.5933737 -1.3627551 -0.6358383 -0.35263398 1.7423931 1.2005693 0.5248002 1.649538 1.0890907 1.2260399 0.6655178 -0.49192545 -0.4362415 0.7847984 -0.18716286 -1.6463912 -0.4578941 -1.2675065 4.135164 -0.98836696 0.7634986 2.3918588 2.5146492 0.19765307 1.5752636 1.4716867 -0.9655799 -1.1837552 -1.968942 -2.7218716 -2.4635317 -0.72595584 -2.5383708 -0.11712846 0.17147487 0.17625745 -1.1252054 -0.3221786 -1.5588069 0.2545293 -1.0038342 1.206802 0.5450782 1.3424506 -0.29069215 -0.72347474 -1.3688385 -0.43084413 -3.1415231 2.7817655 2.9636755 3.8152385 2.2290673 -0.7056435 1.0782794 0.9149864 -1.6842581 0.55806774 1.9600625 -1.1364652 2.9409015 -1.682942 -1.5298756 -2.795001 -0.8745098 -0.06857839 0.6119034 0.854452 -0.43440405 0.15177423 -4.0078807 -0.5188699 -1.9182326 -2.236105 -3.1011474 -1.2575415 3.457878 -0.47642058 1.1253383 -2.4821281 0.17717484 1.2715944 -0.99848026 -2.7776387 -1.3824549 -0.65704286 4.3549023 -3.0200624 2.9025393 0.15203083 2.104636 3.248641 1.8082095 -0.53921205 -4.396576 -0.92583114 4.9994783 -2.7393687 3.2863376 2.7080789 0.77951884 1.2274895 2.70875 -0.033308685 -4.311412 0.19054414 4.8128924 2.6404266 -0.6613508 -3.5684662 2.3392558 4.455118 -1.3879294 -0.8929905 0.33253658 3.3362632 5.1329236 -3.035058 -0.33063522 0.4796161 -4.463768 1.4981146 4.050746 0.008041978 -7.608424 0.22725523 -0.8397009 -0.54055226 2.6283472 -0.0064311028 0.7592921 -4.676713 0.38846228 0.59454435 -1.9735215 -2.0292046 3.0298138 -3.4523866 4.131377 1.1988361 0.053778186 -1.8543644 -1.7105268 -1.1295238 3.669407 -1.4483303 2.48568 -1.5283836 0.3953158 -0.60124177 -0.8228378 1.0435188 3.9957955 -0.9377132 -1.6068935 -1.3667301 4.0689726 -1.7614946 -3.4237547 1.7646136 -1.259451 0.26434729 6.5782866 -0.6613471 -0.82352996 -1.0477672 -3.7203374 -0.25644127 1.6050408 -1.6501848 -1.0823234 -2.0364435 2.5127711 -5.283578 2.2251475 0.74815845 -0.8071518 0.9065933 0.29713926 -0.87193567 3.9995294 2.7299678 -0.29760048 4.6586347 1.4464567 1.4403623 3.5274115 1.6892085 -0.71308887 2.49534 -1.4858273 -2.0657415 1.0415143 -5.7738314 -3.207415 -2.157097 -4.2412233 -0.25929207 2.7757614 -2.715503 0.90992296 -2.5709085 -0.29755124 3.9531639 1.3682374 -1.6504223 -1.0231035 0.38505507 -0.43000525 0.68382514 1.6253504 -0.62621677 1.378332 -3.1216834 -2.2828944 -0.26183122 0.6907835 -1.6537509 1.258113 0.43401995 -0.94873047 1.6505848 1.5630924 2.903613 1.0683032 0.025798917 -2.8786209 0.49467513 1.5632012 -4.1986055 0.12090215 -2.8863916 -0.8825722 -1.3936101 -3.68032 2.2443695 -4.51808 0.0876839 -0.54268056 0.69018525 0.40459776 1.8590704 0.7601538 0.046798527 0.0054728016 4.658682 5.474286 -2.8144376 3.3080742 1.74175 -0.0108881295 -1.5395224 -1.9110162 -3.7208767 -2.426009 3.0883744 1.8496608 -2.9928951 1.5517259 -0.6475768 2.4137523 -1.679243 1.2132149 0.947378 2.7041926 -1.5932224 0.40784502 -1.519535 0.4718778 -0.3043925 0.91579765 0.96777076	5-hydroxybenzimidazole is a member of the class of benzimidazoles that is 1H-benzimidazole carrying a single hydroxy substituent at position 5. It has a role as a human metabolite, a rat metabolite and a bacterial metabolite. It is a member of benzimidazoles and a member of phenols. It derives from a hydride of a 1H-benzimidazole.
53355698	-3.0946462 7.100095 -6.048091 0.17306644 -1.8328824 -6.4554334 -8.023228 1.2241604 -1.4681296 5.277661 1.5176002 -7.7037196 -0.75296354 11.899525 2.8203754 -2.8319478 2.8466415 1.7510868 -11.349939 3.8304517 -7.569927 -4.235446 -4.4343023 -5.32088 -2.82389 0.82705176 -2.134514 8.549682 -2.2980692 -5.803636 -0.8236965 -3.4212317 2.4290411 4.617654 4.7301397 3.4590843 1.3078977 0.8025509 -2.7864892 -0.8018193 0.87847126 2.376363 2.2910204 -5.190064 -4.5962486 -6.244255 6.0311794 -1.1524147 0.44523332 4.2263627 8.562444 -2.2674131 6.0374603 4.813667 -1.5293682 -0.54901403 -2.224563 -4.461117 -4.8938065 -1.0894508 1.5507778 -2.7635267 -1.1022726 5.4705424 -1.925394 -0.49425578 1.5359808 5.8738947 -0.9348689 1.5966759 -2.19095 4.0921974 -6.8039727 -2.7434156 0.13469698 -2.8281424 -3.91297 9.569343 6.3310866 8.364905 2.1883237 -3.728882 4.3799253 4.560828 -1.8019345 -2.6072407 4.707497 -2.7652187 9.654136 -6.1412883 -1.3130707 -5.279846 1.0748565 -0.85003126 -2.6841943 4.8689113 -1.408308 2.4463303 -5.4828935 -1.0731711 -4.1660476 -5.598956 -7.715645 -1.1347022 9.082408 0.56125134 3.4076371 -4.1626587 -0.9981304 4.4795723 -2.9591498 -6.457749 -8.318886 -3.2813754 9.82618 -3.0932505 5.0052958 0.62839365 5.0861135 6.391214 2.5166113 -1.8890489 -9.493638 -1.277864 9.535978 -9.329021 10.858685 5.0253224 -0.51259947 5.1677723 8.608467 -0.88808775 -9.296613 3.3313222 11.763974 3.5355775 1.6172441 -1.0681618 2.730187 7.4678283 -2.099522 -1.9577097 -1.9519641 6.8156104 10.191183 -2.6732655 -1.9401904 3.2398865 -6.851827 -0.7865435 7.432357 -6.5876474 -18.325989 3.154206 -2.6289408 -2.9294233 6.6631575 1.9460322 2.2732365 -8.497192 -1.2817152 0.44610235 -8.4641905 -3.6506553 5.122294 -3.9444292 12.019996 5.28802 -4.5806956 -5.1751313 -1.2441916 1.5394979 7.9991417 -2.066485 2.4591317 -6.7025356 3.1873667 2.972987 -4.550312 2.5389478 4.834429 0.82732797 -4.248352 -5.2940497 6.6193285 -4.008152 -7.5359745 7.1501255 1.4555122 -0.33153877 8.013597 -0.8019503 -0.99488425 -2.5097842 -3.3470802 -0.66307914 3.0368443 0.16108948 0.38284904 0.92298853 0.59453845 -10.281495 1.3203473 5.586136 0.56205076 2.7917204 3.3861089 -7.431698 5.463335 1.4210552 1.0959647 6.8306556 3.3880627 2.252831 4.300903 3.3981616 -0.53594923 3.586039 -3.2313752 -4.675699 3.3695686 -16.202513 -4.6026154 -2.305875 -9.624402 -2.8127997 4.811117 -4.2574472 1.2879894 -3.7693403 2.6575124 8.541598 4.9026875 -2.51615 -0.2492925 -1.8836551 1.5537484 0.020335004 2.2055168 -3.2186 -0.74256563 -6.8590064 -4.390191 0.9121977 -0.858572 -4.0679965 2.109064 -1.1737256 -4.6921525 -1.5612165 6.642995 5.9956713 2.8499768 1.2850709 -3.4626627 2.2630477 5.1321354 -6.163925 0.12740669 -4.5461607 -3.1158667 -2.4800222 -10.72366 3.394817 -8.389187 -0.5757025 -1.6317732 0.3748688 0.7577208 6.302677 3.2376244 -4.0416384 -1.5112776 7.602538 10.917283 -5.1422 6.776317 5.605797 -1.8816868 -4.3739095 -9.780877 -6.6088395 -5.6067376 9.512031 6.3250914 -4.873784 -1.074432 0.18306327 6.5161552 0.06683381 -0.76851124 -0.8377859 11.713446 -4.6263742 0.016591817 -6.8027916 3.5231082 -0.27393448 -2.5014973 4.2257123	Protuboxepin B is an organic heterotricyclic compound that is 10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and an isopropyl group at position 11. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is a cyclic ether, a lactam, an organic heterotricyclic compound and an organonitrogen heterocyclic compound.
11370316	2.4375453 9.055916 -4.87446 -0.71207416 -0.9165241 -7.168167 -10.913138 2.851319 -3.0746856 7.744381 7.467919 -6.1974344 1.2008382 9.368425 4.5609975 -2.3821206 4.673688 1.4651716 -9.736466 5.368691 -5.0338964 -6.185562 -6.091943 -3.5340111 -3.7255683 0.27953723 0.6153399 10.251822 -1.0058962 -5.286395 -0.10876517 -2.8286915 2.1990414 3.5678937 4.7320023 2.3588498 3.8029983 1.6232097 -2.3076553 -1.096717 -3.0388937 3.386754 6.3607583 -2.8242157 0.058281243 -5.13753 4.7985606 -4.780269 -1.9331002 1.804954 8.184702 -0.790846 4.2021513 0.96291506 -1.5603998 0.78240407 -2.1824026 -2.1955652 -1.3516936 0.20858873 2.6830406 -1.2805054 -3.9973872 3.4708016 0.23902938 1.4107642 1.160544 3.4961443 0.53027016 -1.8662516 0.15621051 0.93464136 -3.9345386 0.9886773 1.9730986 -3.387849 -4.0997076 10.470699 5.0889726 7.379417 0.5146096 -2.1590538 3.6262271 3.159549 -1.2259594 -4.815863 0.80163515 -4.731564 10.622238 -5.614789 0.9816889 -3.3049998 0.68367594 0.02074027 -3.0482786 1.5035819 -0.951386 -0.121138744 -5.6634784 -1.3584927 -2.0417037 -5.884003 -7.1711593 -1.4846561 5.1864076 3.2074149 -0.076783 -5.9018865 0.15744612 1.8227317 -4.3697543 -3.3106122 -3.5286112 -2.6030421 7.8446126 -2.5045242 0.55047035 1.2996607 4.05686 5.6875825 3.9819822 -1.7032076 -4.5138617 -2.280042 8.625886 -10.068516 7.124197 4.9612136 -2.066586 4.5834117 5.9212093 1.3294551 -6.4199443 0.9812123 8.9792185 3.9186528 1.0109001 -1.787269 0.22020176 7.398599 0.22549108 1.065886 0.48701337 4.471832 6.667094 -5.6915593 -2.883298 2.3834302 -5.107656 -0.8796071 5.7821364 -5.548365 -11.000715 2.5904381 -0.9208771 -1.764077 4.1972113 0.72730094 2.1993325 -5.80403 -2.6701589 1.9455918 -3.556742 -4.339522 4.6657057 -0.96229523 9.371025 4.7738814 -5.41481 -4.7838707 -1.1904272 2.8673918 5.0324106 -0.10314055 0.66658247 -2.4952862 2.1458514 0.47525468 -3.7641516 3.1041572 3.441194 1.5604806 -9.444083 -4.5170264 3.2392337 -0.10380931 -6.606447 2.311713 -0.5728396 -0.21838744 5.268532 1.1951284 1.3156052 -0.27339655 -2.466013 0.58570874 6.7175493 -0.16610336 1.0951484 2.082175 1.5568807 -9.284393 1.1243627 5.441779 2.0255764 2.0895023 1.1061482 -5.750915 4.900831 1.5314623 0.44522446 5.5088897 3.943536 -3.4851608 2.9226246 0.5703892 -0.9594198 -2.234486 -2.909677 -4.425568 4.05541 -8.262811 -5.2983346 -1.4359443 -4.4816046 -2.4262562 2.121849 -1.5783817 1.3130744 -1.4235196 2.7449288 6.186741 7.176898 -2.7450452 -1.0696213 -0.9703015 -0.078407034 -0.44112936 -1.1908056 -6.248737 -3.9033542 -6.5935774 -5.3834786 0.6644427 -0.75095206 -1.5969015 1.4148943 0.16565454 -4.773146 -1.8766168 4.5208077 6.583074 0.6211823 1.5303073 -2.0970964 0.81047815 6.5538106 -3.6724393 -1.4725193 -3.977825 -2.6897342 -2.830353 -6.8800144 1.0606178 -7.3521395 -1.6356564 1.1552484 -2.0471897 2.0904653 4.2960825 1.8168292 -2.5814695 -1.5418004 5.5991445 6.3253427 -2.157772 3.0472438 5.213538 0.80791074 -1.7829871 -10.558013 -4.2807765 -2.5152378 8.117502 5.3050985 -3.7133906 -1.6767797 0.054804333 5.7083654 2.9392097 -1.3972174 1.4201553 8.119152 0.019347096 1.2131491 -6.407744 5.3482556 -2.7788682 -1.5682148 6.4028225	Obolactone is a pyranone isolated from the trunk barks of Cryptocarya obovata and has been shown to exhibit cytotoxicity against the KB cell line. It has a role as an antineoplastic agent and a plant metabolite. It is a member of 2-pyranones and a member of 4-pyranones.
136041713	-1.1232264 37.89596 -5.7796154 14.677754 8.784559 -43.54446 -1.4842758 20.600965 26.881655 10.973996 13.183468 -32.908325 -7.198339 38.701 4.266674 -9.952815 5.5229335 0.25939375 -64.025826 28.305029 -29.603483 -24.46089 -37.491714 -12.129883 -28.05008 6.250898 -9.681066 12.270267 0.10080852 -21.860912 2.3899744 -0.27796024 16.814894 29.29895 41.826412 7.3289404 -0.20298086 16.462595 4.2090397 -16.899754 -4.860293 10.66781 -22.487885 -16.294394 -24.021036 0.3520466 6.5421762 12.017817 3.3905635 12.922192 29.587492 -15.44464 14.265048 24.049965 25.72209 -15.70748 -2.2868965 -10.816266 -23.093775 -13.74179 6.5006557 -1.2435577 13.800752 18.465076 -17.00088 0.4749825 7.2615805 24.147251 2.3672934 -3.2728043 6.8479595 10.2086315 -43.392887 -3.5874996 1.1378694 -3.4113533 -34.221603 31.37236 19.948557 17.382137 -3.322838 -27.836935 3.6646636 21.451843 -6.224932 2.1846325 33.41951 14.420823 17.431374 -21.931454 -8.554933 -7.0163493 11.741697 1.2689219 -21.188803 9.518371 26.233065 -9.59228 8.233497 -3.588731 11.666565 2.371841 -38.32551 0.9102278 23.656265 -6.243642 24.365007 3.514933 5.111381 31.351639 -22.252575 -7.111224 -15.232467 -12.0957 41.424904 -5.493605 2.8498886 -8.223277 31.685326 23.389345 33.7505 -7.479596 -61.62899 -9.652116 30.107555 -32.894432 58.876736 13.688177 -4.620089 42.51243 18.637972 -0.8578654 -40.876526 31.234547 68.34161 2.4012008 28.963171 0.44761032 40.167385 40.98136 1.8137293 -16.497976 11.156979 29.13323 50.38946 -5.605284 -13.770042 49.461094 -37.691498 4.2386737 29.403416 7.640485 -74.87689 -1.522559 -10.589269 3.5857205 56.172104 25.85862 29.901655 -28.751846 -12.718483 -1.3710519 -56.31074 -7.187717 19.61869 -26.422247 61.843163 24.23367 -19.288738 -11.945441 8.039249 4.2085695 30.189718 -24.815653 6.634859 -8.408381 35.720303 12.656687 21.489359 21.524788 -14.614336 -2.4562664 -3.9825938 -17.658882 30.986725 -24.55248 -1.6980441 -3.904514 16.069855 -22.723719 37.523968 18.670033 1.6021284 -3.8032155 -18.188288 21.186796 7.19596 -14.153051 -11.050962 -3.7111554 -2.6425848 -26.574615 25.955812 34.04751 17.755386 13.32646 5.0802526 -26.099157 17.378168 17.775766 11.962332 23.169931 5.1784344 20.79132 13.067802 24.33696 10.027774 18.111216 5.9592295 -10.521803 -6.7550445 -56.481255 -12.022804 6.031967 -33.350796 -32.502956 -10.359292 -23.71912 12.545096 -15.102625 -6.135434 21.8389 0.020050675 -0.6285177 -4.0072308 -0.59991616 34.0294 -6.717231 0.2649792 -9.918477 11.888441 -25.538946 -13.606342 -7.3871746 12.706697 -11.491454 10.2179575 -16.296572 2.3869243 -2.4813867 27.19298 14.449539 5.860253 18.304554 6.325056 28.13317 1.3283345 -46.906067 -13.592853 -4.921894 -12.135968 -15.682697 -18.548044 7.278963 -5.7764335 -6.2281947 13.1304655 6.1673427 11.519829 2.9051688 4.739884 18.603857 15.395416 -11.227237 33.81658 12.320934 17.308832 -16.080734 4.901868 -0.8634062 5.842865 -23.674397 -14.15477 3.7879586 23.699593 -29.681273 -10.19212 -9.238143 16.71403 -12.251352 4.5958843 -18.56449 36.901268 -17.017906 5.3132396 -22.929352 -8.780169 3.1332145 2.617978 11.048151	Tungsten-bis(molybdopterin guanine dinucleotide) is a W-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central tungsten atom. It is a molybdopterin dinucleotide and a W-molybdopterin cofactor. It is a conjugate acid of a tungsten-bis(molybdopterin guanine dinucleotide)(4-).
35370	1.0740223 4.886101 -2.848905 0.15997344 -1.1312274 -4.653774 -1.6560574 3.486475 4.2839456 2.4525688 2.9660969 -6.31145 0.61063695 8.59985 0.75867337 -1.9294385 4.1456223 -1.3021295 -13.48129 6.300634 -2.348256 -3.742556 -5.5625734 -2.6990173 -3.7299776 -1.6119722 -1.4949687 5.1996484 -2.0206702 -6.417577 -0.42645574 0.08177938 3.0298376 4.8773556 6.2141767 0.83986473 -0.41538072 4.84785 -0.14618531 -1.4129066 -1.0802556 2.326705 0.48972598 -1.2301981 -3.278888 -0.45128557 1.3578709 0.40074715 -0.29314733 2.5687265 4.94082 -3.9802427 2.199515 3.4292057 3.4436166 -2.471424 -3.3115177 -2.851241 -3.6612976 -0.9237282 0.742002 -0.55407864 1.3968284 3.5046666 -3.3376467 1.5826708 -0.26570058 4.2694764 1.1337953 -1.0086868 1.1236784 2.4143734 -4.7449865 0.4547484 -1.7715899 -2.4913366 -5.773126 4.3290076 3.9072652 4.415293 -2.936863 -5.044336 1.3442159 5.329789 -2.262433 -2.5385835 5.2996564 1.7668337 5.0636616 -4.229869 -1.3551743 0.9717403 -0.31612164 1.533633 -2.5877514 0.5702481 2.616663 -1.3682516 -0.7842576 -0.65710247 0.2568859 -1.2326291 -7.4306684 -0.4776457 6.3972106 0.104162015 3.1797595 -2.3873782 -0.8231331 5.706459 -3.6658623 1.6263388 0.52091026 -1.6174563 5.862983 -2.6567638 0.6799329 -0.9582373 3.8887317 4.076954 4.259967 -0.6242271 -7.8016925 -3.258779 4.6807513 -7.1427555 8.31841 3.131871 0.5661585 5.2963595 3.3622699 -0.5290166 -7.0967374 6.70308 8.48062 -0.3499567 5.2138996 -0.09527284 6.0037446 7.413224 -0.49998108 -0.871473 2.0736 3.1105642 11.119798 -1.9274089 -3.8388064 9.150481 -5.991693 0.19745973 4.0757055 0.9957134 -9.857518 -0.5510979 -0.80571616 1.6415708 7.148572 5.0658455 3.9643152 -2.5433502 -4.9957223 -1.2542752 -9.21167 -0.529423 2.3639252 -5.1356506 12.105846 4.5789657 -4.461633 -2.2761207 1.0061488 0.51437646 5.2962346 -3.424348 0.71742284 -1.8460217 7.2209 3.821316 1.4665637 1.8080424 -1.2734927 1.1523763 -1.1245257 -1.1538502 3.3368747 -2.4612226 -3.1857157 -1.0505412 1.6205926 -1.4158726 6.4334774 2.4199958 -0.6630969 -0.28732938 -3.4241815 3.9735699 0.79029274 -2.7084143 0.19525865 0.970276 -0.1720288 -4.0669694 2.6270359 4.8047924 3.512663 0.9611246 1.0820537 -4.2781115 3.0056696 3.708751 1.3261093 3.561487 -0.770298 2.1677449 1.168934 3.2253683 0.13254455 3.7348642 0.121558905 -2.9399743 -1.5080512 -7.1266494 -1.9802687 0.6151024 -6.359833 -3.9700875 -1.1573412 -4.280061 0.9775944 -1.9092596 0.25759208 3.9906375 1.1657733 1.4967668 -2.8331604 0.2705294 2.1296766 1.3610759 -2.427894 -2.1018572 2.3609378 -7.315107 -3.9721038 -0.7394492 0.3407574 -1.7854724 3.7383633 -1.7742727 -3.117654 0.89225423 2.3161566 4.1814294 2.0489054 1.919023 0.57090545 4.0274024 0.75328124 -8.517234 -1.9150993 -1.2545317 -1.4970834 -2.0899587 -3.3909693 0.5838211 -3.5114214 -2.809894 0.8387548 0.8322704 0.7987014 0.40613043 0.76508605 0.6127031 1.0165888 1.802726 6.4250274 0.44478863 3.3376863 0.16245922 0.71015084 0.13690487 -2.4942346 -4.919652 -3.5326452 1.482999 4.6097727 -5.6695933 -3.1322057 -0.032567978 4.3902497 2.093647 0.23686098 -2.9985833 9.533256 -3.476113 1.0254203 -5.05491 -1.0949786 0.8539616 1.558198 2.1681423	Zidovudine is a pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase. It has a role as an antiviral drug, an antimetabolite and a HIV-1 reverse transcriptase inhibitor. It is a pyrimidine 2',3'-dideoxyribonucleoside and an azide.
86289733	2.0604463 5.42857 -2.2515228 -2.0868146 -1.3234719 -7.448579 -5.4150863 1.5369921 -0.4682642 5.9978647 0.01596456 -4.6619473 -3.7399154 5.320064 1.5609434 1.0271013 3.2069647 -0.5155512 -10.440771 5.2559023 -7.2040987 -8.9336405 -4.0829587 -4.771665 -4.986523 3.1402335 1.6266403 9.432397 -1.209325 -5.801462 1.0563612 -2.3632505 -1.9846282 5.8965874 8.558405 1.1245914 -1.6925247 6.6956353 -4.3510222 1.0919794 -4.574236 1.7750902 4.1345797 -0.21338362 -4.2906537 -3.3389077 0.32180882 0.78407896 0.5165457 8.29351 5.116745 -0.9774406 6.2343197 -1.0500898 4.4332414 1.2195833 1.2062861 3.4360676 -2.0749235 -1.9863834 4.5502634 -7.407597 2.5673656 8.982344 -1.3090659 -2.136093 2.65438 3.4992824 2.7784047 -3.2467673 -0.9986628 5.957781 -6.803374 1.4207044 0.42474455 -2.5143008 -3.252587 6.266575 2.602585 4.936497 -6.1709695 -1.2987943 2.3061345 4.9815326 3.5547822 -7.7584777 4.834463 -1.2046511 9.65202 -3.4577966 0.7718301 0.9431349 0.94698167 0.46319196 -1.9005269 3.4874592 -3.0054204 -0.5130472 -1.1720674 -2.2094245 3.194408 -3.2534444 -7.9169936 -3.6443472 5.374031 1.8685858 -4.668055 -1.4181033 -3.7371204 5.9831014 -4.36833 -2.0276613 -2.1664515 -0.7269844 5.0867205 -4.707036 0.64261484 4.3680263 4.7199326 3.6717758 3.2212625 2.0116796 -4.3847375 -1.0836293 4.1343093 -8.956748 10.8211775 6.269672 -6.36197 4.9181786 7.0798254 1.7023888 -8.020224 5.3147373 8.377949 -1.0807174 1.4934268 3.122073 8.096303 4.137225 -3.7071023 -1.8786538 -2.027067 4.3212976 5.9771786 -5.9653378 -2.44846 6.1976223 -6.567191 2.8064427 0.6627521 -1.3040657 -8.906413 2.5986571 0.087114364 -0.36603993 8.214569 6.1732407 7.5189986 -3.266897 -9.696571 0.9156585 -3.528192 -4.529158 -0.5530075 -3.0661082 9.994104 4.051436 -5.577399 0.9394369 -0.20353144 6.6717186 2.0324454 0.9201198 -2.199593 -1.0108695 4.528715 7.2900887 -3.1172872 -3.9993377 1.0312691 1.7771494 -6.438285 0.011770956 5.385504 -1.0093511 -4.372834 0.44244528 4.271527 5.081409 5.5450096 7.4601636 0.016903197 -0.98402405 0.6380585 1.914357 3.7279787 2.434919 2.4679658 3.3515077 0.8911574 -1.5975677 3.2285955 6.1009054 3.5788555 0.46700197 1.026215 -2.257583 2.0399733 3.3758695 2.5374923 0.35650307 0.047154985 -4.298245 -0.2447316 1.8767053 -2.1700315 -3.789236 0.50140727 -5.6834693 1.0291792 -1.5347537 -0.8357423 3.3118308 -7.374369 -3.4823117 -6.069024 2.4901733 -2.3350248 3.9317234 1.751678 0.76789176 1.5277404 -2.8291957 2.200144 0.38087147 6.7845645 0.84353346 -5.303589 -4.9792066 -2.426553 -1.557381 -1.5299842 -0.07801306 2.9340189 -1.0397639 -2.0194483 -0.06545104 -4.3986344 -3.8607311 5.900515 2.690473 -1.956417 5.3123145 1.0749689 1.745188 7.7229867 -5.411458 -2.7487876 1.1825365 -2.6060324 -2.046637 -2.801383 -2.7595787 -2.7107015 0.2109909 1.9305302 -5.0744324 5.1285524 -0.40148255 -1.4857837 -1.6055301 -2.792803 -0.45374316 6.617673 0.57015425 -2.0813007 -4.431965 -0.8823494 -2.7259529 -6.238884 -0.90832865 1.7280812 2.0803442 3.7407691 -4.8376684 -5.1641393 -1.0365646 5.817225 1.6249158 0.54394245 -2.8336577 9.967924 -4.590881 -2.4975626 -11.176615 2.104674 -1.8011127 1.1802726 5.70203	Dihydromonacolin L acid is a polyketide obtained by hydrolysis of the pyranone ring of dihydromonacolin L. It has a role as a Saccharomyces cerevisiae metabolite. It is a dihydroxy monocarboxylic acid, a carbobicyclic compound, a polyketide and a member of octahydronaphthalenes. It derives from a dihydromonacolin L. It is a conjugate acid of a dihydromonacolin L carboxylate.
643731	2.0661566 3.8924248 0.61776286 -2.2680418 -1.7397728 -1.9439291 -3.3632317 0.5338404 -5.118472 4.366082 6.358115 -2.4891205 3.0840304 2.3758776 1.4261485 -2.4587345 3.8943093 3.147531 -5.9647245 1.2605686 -0.1329485 -0.9951595 0.115665466 -2.9983048 -3.4380174 1.341455 1.6301857 6.1982365 -1.7618895 -3.3355443 -0.13468216 -1.9972 -1.8895816 2.3913689 7.4498 3.866342 0.4279135 2.3636153 0.48555273 1.7116265 1.4533294 -3.2703047 -0.66784 -0.87028605 -2.6976616 2.7284663 0.5244248 0.16637555 -1.2633016 0.7328378 3.532736 2.2800775 2.9019787 1.9399185 -0.10377297 -1.7685708 -2.4869812 0.2890591 0.45008695 -2.071292 0.7127644 -2.3571708 -1.3041999 4.538535 1.1770037 1.0586993 1.5303134 0.29028395 3.0794039 -5.146303 2.7114203 -0.75035584 -1.9885767 0.12303768 -0.36436725 1.1689976 -2.1362529 3.9983194 2.295626 1.5875638 -1.30722 0.90990204 0.9073352 4.845294 0.42178395 -0.16091667 -1.9172955 -1.6538322 4.531009 -3.594354 1.3729932 1.591395 4.166993 -1.0738771 -1.4575334 -0.03753925 -0.52569085 0.69643456 0.59466875 1.0073398 1.6865747 -0.3218504 -2.4517477 -0.20718884 -2.854671 2.770307 -0.562395 -0.061907187 2.4660263 2.217462 -2.6887176 0.106082916 -5.647408 -2.9309232 -1.1191356 0.82869995 -3.5633183 3.8271546 2.5948215 4.037065 5.5819135 -0.4784672 3.4863658 0.57864064 4.2914143 -8.791684 4.543739 5.3059053 -2.423048 4.2203794 3.8395889 -3.0689526 -2.2392569 1.2370517 2.864582 -2.128776 1.4419619 -0.4940896 4.8409905 2.888576 -0.8286783 0.23975432 1.331704 1.9512087 2.994341 -6.224337 -1.9044402 3.6224687 -3.7170985 -2.0798638 -1.6284122 -1.2586758 -4.8321867 1.1856443 0.5404091 -0.6450197 -0.93970454 2.8623962 6.0842843 -1.4283262 -4.7695527 4.1251345 0.16565548 -1.9727228 4.4434137 0.74746835 0.12536159 4.963083 -1.7610359 1.4473206 0.250736 4.4726853 -0.31379825 1.9020985 -0.9657218 1.3168125 4.462394 0.76571524 -1.955123 -1.4521651 0.49185833 1.2701882 -2.23048 -0.68743384 2.2523208 0.5985405 -2.4971478 -0.6698054 0.9436518 1.8743281 0.51899976 4.835175 1.283336 -1.0538968 2.3018343 2.7910483 3.5006938 0.6363852 2.7288399 1.9989386 0.8339838 1.2294815 0.75899327 -0.39356446 0.9580572 -1.4554135 0.38207528 -2.3032446 2.2042203 -1.3788188 -1.7613701 2.144067 3.7895663 -3.9120083 2.0879722 -2.8652828 1.6102244 -3.336678 2.1566255 -1.7601088 -1.233771 4.7134867 -2.672315 1.4286146 -5.4212255 2.5101848 -3.168929 -1.191077 -1.5030575 1.9045949 1.9987164 0.7772419 0.9946285 -1.985546 1.4818183 -0.5531088 2.444866 -2.914165 -3.1227438 -4.1969814 -2.64655 -0.84501296 0.893129 -1.3635812 -0.9054306 3.0797763 -1.4292718 0.8004827 -2.036686 5.6333694 3.1102583 0.7309749 0.39023885 0.94962394 2.0301716 -2.7879217 4.507403 -0.5729696 -3.4165144 -2.589379 1.7361166 -2.3344064 -2.9959197 -2.0473304 -0.12094958 1.5872114 3.9355192 -0.61599916 3.8131406 -0.42819518 -1.9537816 -2.1328971 -0.34696743 0.9067689 -1.5642644 5.125078 0.47651932 2.2946277 3.6214142 -2.1963897 -4.4071574 3.8522973 -2.2674239 1.5221895 3.059252 3.4635901 0.4646156 -1.9303828 3.2340915 4.550711 1.4029582 1.0806881 1.357112 -0.41531712 1.2630568 0.9950847 0.2977629 1.3875791 0.24879092 0.6222074	(2E,6Z)-nona-2,6-dienal is an enal that is (2E,6Z)-nona-2,6-diene substituted by an oxo group at position 1. It has a role as a plant metabolite. It is an enal and a trans-2,3-unsaturated fatty aldehyde.
5459891	-1.0492654 3.2281666 -1.6838104 0.12531775 -2.64976 -6.611688 -3.212745 1.6265684 2.9772916 2.3224418 0.42764786 -3.3308344 -0.5821081 7.3458486 3.0458689 -1.2917457 2.9891098 -0.5772987 -8.021889 4.0011897 -4.5740194 -6.213641 -1.8588259 -3.3636255 -0.8580326 0.31546998 0.363183 3.9959168 -0.54513586 -3.0876417 -1.3885663 -3.1246495 3.686821 4.455325 4.092107 3.19263 0.26523268 2.654254 1.095389 1.0770342 -1.4159994 1.584176 1.4064704 -3.3628623 0.43838727 -0.4768572 3.285223 -1.3234094 -0.9583082 4.1376705 6.1747913 -1.9800559 4.593274 3.267642 2.3420286 -0.12807006 -2.3718033 -2.3820224 -3.0463166 0.14670989 2.0377133 -2.0104375 -2.3125653 0.99561125 -2.3138726 0.6583076 0.59784585 4.968393 -0.679334 -1.2961473 1.9706552 2.6461077 -3.6919851 -2.191433 -1.3132219 -2.8792 -3.8829825 3.9219224 3.2894855 4.1119733 -0.5328871 -4.9154367 0.6552436 0.8276028 0.9241648 -2.2719076 1.1873801 0.60710835 2.7639158 -2.0465808 -0.7097926 -0.9287971 0.4663649 0.5383152 -0.36668408 1.0771258 1.028792 0.19191784 -3.816583 -2.3411498 -0.07271895 -3.695783 -6.2481594 -1.6875678 4.577276 -1.0074906 1.232829 -1.8941119 -0.6012586 0.5242167 -1.9898975 -1.4829794 -1.0829691 -0.85405165 6.5344477 -2.699318 2.1752017 -0.28759694 4.149534 3.5815964 3.862158 -2.1696286 -5.463853 -3.6156301 4.4727764 -4.862645 6.826246 3.5238194 -2.7441018 2.787563 3.893207 2.7075539 -6.5929885 2.586825 9.005884 3.5970037 1.7197816 -1.2819325 4.2817326 6.7309165 -1.2123222 -2.4288726 -0.61211884 4.0346684 7.065 -1.8120904 -1.2640258 2.0499482 -2.6825466 0.5339265 3.9703293 -0.98939365 -10.120642 -0.366225 -0.908928 -0.38114345 6.9264216 0.1958214 1.9710554 -3.7101967 -4.4741583 1.5450361 -2.9306178 -1.7042153 3.7871115 -5.0910783 7.414139 2.5428123 -5.3796554 -1.1208829 -0.12433928 1.931495 4.577131 -1.0349671 2.0592978 -0.9112923 2.215024 2.9377444 1.0465183 2.193499 2.4936435 -0.30208862 -4.5547996 -1.4771003 1.9778165 -4.8844886 -4.6178775 1.8081292 0.9446879 0.56741256 5.23071 1.5247499 0.40601906 1.177111 -3.4781806 1.1363919 3.7122667 -0.8642041 -0.9271117 -0.44561815 -0.66992944 -5.329992 1.5437046 3.6626327 -0.23461488 2.3842268 2.1298156 -2.2887156 3.4342916 2.7991874 -0.59482473 3.947214 0.45006573 0.01095441 3.2643502 0.7171238 -2.2481465 0.65942013 0.27552992 -2.9670343 0.7090831 -5.569369 -3.6532314 1.1077971 -3.700041 -3.0797396 1.515319 -2.105746 1.2436763 -3.1582246 1.6630727 4.5966005 1.9910283 -1.0227665 -1.4544743 -0.8062799 2.957332 -0.78918916 -0.6504337 -1.7260524 -0.2937168 -4.5783076 -4.3477745 0.2088364 0.99057496 -2.1962838 2.512611 1.3671899 -2.6581397 -1.5105772 3.8204403 2.8617065 -0.3313147 2.1732235 -0.094718456 1.4380714 3.620426 -5.1102967 0.8983866 -1.705448 -1.7070413 -2.2228837 -3.1780996 1.4353075 -6.3265815 -0.27048025 0.046196505 -0.5640794 1.5491189 1.871725 2.6548705 0.2876162 0.343661 5.6457157 5.0407286 -0.19252233 3.5236304 1.2752631 0.3661129 -0.88648784 -4.106272 -2.8134687 -1.6620773 2.6876712 3.8902316 -3.5574124 -0.96673185 -0.31500974 3.5269303 0.94368774 0.8342714 -0.90879005 6.642954 -2.311985 0.53007764 -4.0457973 2.0121627 -1.8452848 1.9086505 2.7893186	7,8-dihydro-7,8-dihydroxykynurenate is conjugate base of 7,8-dihydro-7,8-dihydroxykynurenic acid; major species at pH 7.3. It is a quinolinemonocarboxylate and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 7,8-dihydro-7,8-dihydroxykynurenic acid.
16061045	1.6921057 3.5824683 1.5843315 -4.271608 1.8300489 -4.922513 -0.9633907 5.295817 -1.8247707 3.1432624 1.8649614 -8.259723 -1.6887736 -1.6332041 -1.1550097 -4.7815266 -0.7106595 3.0905094 -9.503895 0.701771 -4.2259636 -5.1156406 -3.0652504 -10.719679 -2.9625874 7.768894 0.82130355 7.5907435 -4.2074385 -5.7510614 0.6948219 -3.431477 0.47603345 5.752834 6.650582 3.4068723 -5.767935 12.308543 -1.6369681 5.067758 -4.000703 -4.58078 0.9663651 -0.65268946 -8.772192 0.52477217 -2.1312795 3.6116161 -0.19808775 7.5114355 4.403236 2.298112 5.119245 4.90588 4.5569477 -4.668065 0.7909279 -0.44486338 0.44871476 -2.6419475 -0.11599076 -8.679557 1.1402498 9.208542 3.3993206 -1.3519838 0.2601794 0.50339234 2.7727342 -3.313429 0.35884553 -0.0019856794 -3.994584 4.642858 -0.6638345 -1.8196642 -2.253673 6.1816816 0.24179938 0.88038814 -5.338477 -3.4888687 -0.69766045 4.86479 2.4153123 -0.06609592 3.638114 2.876479 8.972733 -5.4643226 1.3050965 5.7754183 4.9219165 -0.9554372 0.4138759 -1.8942701 1.8620846 -0.25879592 2.896125 4.8430395 4.16413 2.8183963 -6.63718 -0.6506289 -5.3037453 4.8675613 1.3769888 1.583986 3.7883523 7.5903616 -3.6619802 5.543729 -5.539102 -2.3648336 2.9901614 -2.508088 -0.37741965 2.678548 4.5674515 9.490598 8.978425 3.956441 -7.9012218 -0.9095235 2.9526746 -12.659806 7.533805 8.233244 -0.84827834 5.217276 8.708987 -5.3717604 -4.6392035 4.923723 8.353822 -0.94232655 4.8913665 3.1230133 12.805504 1.5769587 -6.548475 0.89998657 0.924435 5.679827 10.806889 -11.60514 -5.9642606 10.571517 -7.555529 2.3768735 4.0627756 -0.13841058 -6.6431513 1.9639207 -4.4291396 4.5802436 7.6720166 9.684043 13.818844 -1.2090222 -10.91357 1.0581574 -5.737599 -6.206069 6.014165 0.009451747 8.8514385 8.056129 -4.2956686 5.8123865 3.4130826 6.3701096 1.0224969 -0.15545458 -3.2396126 -0.47574705 11.3716345 6.120939 -8.72269 -9.553228 -0.042874813 0.71184975 -5.4408975 0.8797432 5.9102473 3.538289 -0.8845198 -0.8825149 4.5821204 6.504662 3.3977253 9.968646 -2.498877 1.2600247 -1.2244904 3.2995307 0.5007925 5.6607633 4.7192254 1.4052271 -6.7027025 -1.4307498 3.2877376 5.828539 1.6311867 -7.1521497 0.07296105 -0.0050894674 -0.48222706 1.3272288 -1.9577206 -0.53588784 2.649277 -8.87049 0.70537364 -0.7887479 -6.512625 -1.9830695 7.3173 -4.1403527 -2.5527954 3.7613566 -4.663249 6.002097 -14.025639 -0.12979963 -5.5755258 1.3321977 -4.0306907 6.115121 -0.39026466 1.0637622 -4.051694 -3.0336907 -0.830393 0.7707814 10.7793 0.75732857 -4.9127374 -0.6347742 -1.0272979 -3.552233 0.5625597 -1.2297248 3.6931977 2.1943347 3.0066695 -2.851149 -3.3657122 4.6556506 6.3328137 0.029155776 -2.747559 2.824528 1.9363521 -0.4782583 5.6125493 -8.665025 -7.6719046 -4.89293 -0.35020524 -6.8897285 0.07483192 -2.1037567 3.582795 -0.8369584 2.2887425 -5.359854 6.8522086 -2.9402325 -5.155397 -1.2773741 2.7328684 1.7237188 3.457314 10.278305 -3.0130434 -5.2888126 4.500196 -3.0137808 -4.216632 -1.6147596 -0.906093 -3.2467813 7.469581 -0.41800523 -0.51374525 -1.0280669 8.356927 4.5967674 6.9691854 0.48791814 7.0274935 0.43974027 3.4370947 -7.5688953 4.7744145 -0.9933905 4.8943686 6.349874	(9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid is a 9,10-epoxy-18-hydroxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have R- and S-configuration respectively. It is a conjugate acid of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoate. It is an enantiomer of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid.
70678590	6.481751 22.488438 -11.843789 -18.24653 -1.2146654 -20.5153 -19.528967 17.376509 1.4821098 20.173637 19.597837 -41.259457 -2.8540325 18.721052 3.4671082 -24.276363 20.86837 -7.2727227 -47.737095 6.775313 -7.8474627 -27.755047 -19.955244 -12.018668 -15.2569685 19.535606 2.058693 30.70719 -10.6182785 -33.610332 -0.15798065 -3.9411523 1.0325458 27.398846 22.705399 4.222052 -14.460626 23.95184 2.6475992 8.7136135 -16.399742 2.2073038 4.4215755 -25.942282 -28.437483 -3.2337115 -0.83028 2.5478094 -5.510374 18.123524 15.985035 -12.728997 15.488962 17.191553 15.089254 10.047889 5.8253665 -4.6065683 -13.51521 -11.236181 19.208933 -15.16024 -0.99582326 17.039421 -16.591585 -6.4490976 14.742756 25.180206 -0.736679 -1.9159956 2.9412673 10.441924 -39.72209 -5.7018538 -1.5365466 -6.5545106 -11.296883 12.45718 17.270376 30.76214 -3.9974363 -16.907421 -11.740715 24.6518 9.094183 1.1877406 12.4716 8.28198 17.092484 -15.654442 -14.446691 5.977572 3.7112117 -1.2238607 -7.0999565 10.518954 11.137697 2.493336 -10.218084 -0.016058192 10.590921 -24.709368 -25.921463 -2.4659042 8.667735 0.9339334 9.482894 -18.803444 -1.1339364 28.197556 -13.626801 8.834288 -19.36446 -9.770346 25.29287 -6.610868 13.641709 -6.7037005 10.043798 28.01351 20.438084 -6.212012 -20.89503 -1.331395 11.961811 -37.047916 38.535973 12.890638 -1.0741504 25.363369 21.937635 -9.598814 -22.512766 15.341078 36.83331 7.143283 7.9445662 13.454489 47.685223 29.68882 -14.151769 -13.887747 -3.402148 15.096689 26.092777 -31.856243 -17.452274 28.577503 -32.156555 3.4716206 8.3469715 2.5639675 -44.98946 -1.6683359 -4.6686125 -0.73726803 32.12952 30.733065 31.598267 -25.726936 -22.560034 3.9479215 -18.355497 -19.913027 7.0663376 -14.17319 36.879997 20.874342 -18.558842 -1.7613535 -3.7095015 10.498305 14.687403 -1.8405833 2.4059608 -17.787144 18.884285 24.130697 -6.2089634 -7.2293463 5.2189603 -0.6490988 -18.405262 -13.102128 20.747747 -5.069903 -26.711267 15.650947 12.115656 10.377417 40.14605 22.774752 -1.3397379 -9.803058 -9.435229 4.9035363 13.382617 -0.10818145 10.613431 -0.75222194 -12.144693 -12.600177 7.843137 27.009853 -9.812661 -4.2053404 11.571461 -2.7495327 15.344769 19.275309 1.2793907 22.474493 3.9420843 -10.049524 17.139917 6.743855 -7.656062 5.625777 12.763114 4.5418057 12.792464 -20.620796 -22.674227 9.922726 -34.1877 -8.919681 3.8038437 -13.3316 -3.8185198 -1.0555277 2.0664911 17.471594 -13.74426 -28.567818 6.8592477 15.638157 34.35938 -7.857365 2.7206068 -16.4549 9.8386135 7.26923 -18.395573 2.7928991 -6.9929233 -18.541563 7.9598317 9.902931 -2.673496 -1.0850431 24.206545 9.27464 -13.173747 8.990883 2.7409656 25.621778 20.574677 -18.85805 -0.64995277 -24.635506 -3.7983856 -24.66962 -10.350829 10.835501 1.3823235 6.0132275 7.521553 6.9388094 9.949652 -10.471331 -12.692264 12.171428 17.160305 17.332338 21.357687 0.42308775 3.4811885 5.7985296 -4.6088285 -10.740479 -11.90704 -12.364555 -4.6996055 -5.6392674 14.879221 -13.493784 -10.542194 0.5721617 22.566414 -14.528713 23.07837 -5.31145 31.305391 -1.0839366 -2.8333254 -36.022438 11.935141 11.667846 11.232605 25.330011	Cyanocob(III)alamin is a complex cob(III)alamin in which cobalt is positioned in the centre of a planar corrin tetrapyrrole ring and bound axially to a 5,6-dimethylbenzimidazole moiety and a cyano group. It is one of several forms of the vitamin known as vitamin B12. It has a role as a vitamin. It is an alkylcob(III)alamin and a member of cob(III)alamins.
70678939	3.8466432 11.703229 6.298659 -12.299525 2.9099507 -16.576723 -5.6842127 8.603908 -3.8373437 7.610957 10.126568 -14.36158 -0.48786798 -2.629013 -0.9492141 -7.8555923 1.6977942 7.659629 -25.743488 3.032008 -9.847054 -10.321593 -2.3978937 -23.123106 -8.675829 12.625431 1.2692494 17.19951 -9.63611 -11.9983225 2.5611973 -9.304427 -1.680954 12.899478 20.008247 9.743376 -9.99356 26.911985 -1.7538782 11.81327 -8.759738 -13.739993 -2.424406 -4.987867 -18.13161 0.09784147 -4.567862 9.231457 -2.1900287 19.746994 15.4906645 6.0628953 13.872929 8.952737 14.061907 -12.0208845 0.84235203 1.1318301 -0.7851963 -5.939521 -2.1716535 -21.376913 1.2652644 23.519693 7.5775146 1.2252761 1.0693593 -1.2939322 7.5998883 -7.233439 0.33470696 -0.19232199 -11.856065 12.075482 -3.826764 -1.3707204 -9.532426 16.149418 2.2049468 4.3523164 -14.436084 -5.4545307 -1.1037024 13.279891 5.9390607 -0.64817667 9.765908 7.3550644 23.96689 -13.756189 4.770272 9.780111 10.555795 -1.4038668 0.32694143 -4.5012865 7.448394 0.76009446 10.028352 10.453649 12.911889 7.079921 -13.874474 -1.5293963 -12.356739 10.640521 3.2626781 1.8428646 6.5050936 17.155844 -9.817744 10.794935 -12.663493 -4.4260263 7.4166036 -3.327049 -6.7096744 8.878208 15.03765 18.033648 24.369123 6.548628 -14.244839 -3.127037 9.9586 -34.895958 19.020605 22.705244 -2.9681592 15.937662 19.180082 -10.532592 -11.170309 13.672379 21.92488 -2.0994003 9.395757 4.5480456 28.429235 6.5766544 -15.368175 1.9981104 1.8470442 8.886236 27.922478 -29.42349 -11.698154 24.85753 -19.8772 3.377932 9.201081 1.8397479 -15.815572 6.13855 -9.062425 9.36549 17.157745 22.285723 34.405785 -4.41914 -26.108604 4.8972316 -12.286349 -13.547571 15.78785 0.7475721 22.205914 19.396385 -12.726636 13.514596 11.570654 19.241919 -0.010393987 1.1390073 -5.554637 -0.39433306 28.59002 13.064322 -22.058819 -21.629944 -2.0477667 3.4701579 -12.52488 2.8380673 12.799896 6.3407793 -2.1172023 -1.855999 9.943588 14.194846 6.241545 25.210566 -2.8915863 1.4192984 -0.09710947 5.103522 4.2160864 12.956693 9.720225 4.2284994 -11.548407 -1.389057 8.258497 11.468376 5.4813237 -13.110088 0.24366176 0.56956 0.08707048 5.299939 -7.7121577 -2.232681 6.1461515 -18.333385 -1.592113 1.5113792 -11.555471 -4.046358 18.879705 -8.776738 -7.04238 11.004016 -10.280313 12.858034 -33.17291 0.93831193 -13.327126 1.9034231 -9.17795 13.220646 3.022891 4.9924636 -7.775918 -9.163411 1.2517302 2.2034228 26.200167 -0.23447002 -14.420661 -2.2573538 -3.6378589 -5.723128 5.332786 -5.3473463 8.749793 6.93569 4.201286 -6.5620008 -7.297059 13.868086 12.010066 -0.6971543 -5.3213344 4.087801 7.1372595 -1.7606602 11.584046 -19.239626 -14.558547 -5.7632446 0.79044133 -12.642741 0.44990394 -8.018334 11.359109 -2.4595447 4.0914493 -8.867399 16.672184 -6.8845897 -9.2431965 -5.9535394 3.077308 5.145496 8.146764 27.739325 -7.468744 -10.636089 16.152061 -4.512263 -8.427699 -2.1090643 -5.256432 -4.1828337 19.263134 5.399696 0.8804168 -6.733963 16.078022 11.669618 16.003565 2.6387146 18.729053 -1.2884817 9.818938 -17.333984 8.846556 -2.509151 9.776401 10.729763	2-palmitoyl-1-cis-vaccenoyl-3-alpha-D-galactosyl-sn-glycerol is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are cis-vaccenoyl [(11Z)-octadec-11-enoyl] and palmitoyl (hexadecanoyl) respectively.
44286	-3.0580788 4.331701 -2.7938383 -1.8781544 2.0601094 -7.607502 -7.4386387 4.09839 -4.5514855 2.6045725 5.491977 -5.3170524 0.8422838 8.245563 5.740522 -1.8927844 3.785662 1.3808625 -9.223301 3.550385 -5.096919 -0.95409364 1.7146944 -5.816155 3.7919092 -1.463018 -2.038343 6.8681083 -2.7303927 -3.1114373 -2.8287764 -1.7711626 4.400002 1.4248841 -1.5707638 3.5676596 2.6409376 1.5537461 0.62906766 0.3915906 -1.9383769 3.0617452 2.2786956 -4.605919 -0.6403353 -1.7967558 9.435938 -3.7838476 -0.9344742 2.6398659 5.4523273 0.45106816 2.8832517 3.2395768 -4.3354645 -1.598584 -5.641223 -6.458502 -5.46955 0.050861575 -1.588733 1.805151 -1.708812 -0.18735388 -2.6927242 2.225039 -2.2866845 0.80791676 -2.5465107 3.3032598 -0.072916955 1.9545506 -0.07899904 1.4050715 -1.8301563 -2.2588174 -3.4141822 6.8168535 6.4874287 7.817616 3.2980406 -3.457168 1.0309335 -1.6748693 -2.9117322 -0.5696685 1.4118323 -3.4310205 6.1176643 -1.7076199 -0.7041614 -8.424062 -1.0016794 1.2917569 1.6928455 1.3653518 -1.0302888 0.1724346 -8.402476 0.22712678 -4.822597 -3.7631595 -5.0739484 -1.9868482 4.6296525 0.4782527 1.1680374 -5.9673886 2.8991897 -1.6752666 -3.0177267 -4.2522635 -4.521876 -2.0891893 8.626251 -4.744734 4.3784113 0.13849263 1.2358451 6.5971193 0.82160544 -0.69093174 -6.267397 -0.913284 9.338785 -5.718917 1.8680828 6.5196686 -0.2873298 0.79175633 4.8761506 1.9250185 -6.9627624 -0.591244 6.5600686 4.4022703 -4.5861416 -7.714941 -1.7666659 5.7600937 -2.6201098 -0.93113935 -0.27026492 5.3273845 9.771228 -4.069086 -0.4121669 -0.03855557 -6.6038165 1.658143 11.1496935 -6.178865 -13.270269 2.454732 -2.8804445 0.7379075 2.6986337 -0.8332795 -1.2374206 -8.753211 0.2513631 -1.0966522 -3.2253878 -3.4703486 6.401662 -2.4204173 9.498157 3.3035214 -3.203996 -5.1977615 -1.7075505 -2.0108862 6.2651424 -1.1901431 4.164227 -3.6925385 3.2682357 -2.157223 -6.6354175 0.40963468 9.836534 -1.4213771 -6.1620483 -1.7420087 3.8743875 -0.38637763 -7.830014 2.309129 -3.7686644 0.25040907 8.734421 -4.0207267 -1.1456771 -2.3533468 -7.055494 -2.0948045 4.4887915 -0.44980788 -3.1292884 -2.049625 2.4202688 -11.891195 2.0154986 2.119425 0.77282107 2.3677804 0.7991972 -2.366493 8.144788 2.7679362 -1.8755245 8.063433 0.4261383 1.9344034 5.3740973 1.9986639 -3.0898817 3.218842 -2.1168573 -4.026656 2.4869916 -10.145205 -5.896188 -5.7963233 -6.83466 0.35209948 7.572871 -1.6669775 2.0897243 -4.0293736 3.316143 9.8652315 2.774487 -1.5865479 -4.2155046 -0.55955946 -2.973918 0.8398613 2.305878 -1.7494929 0.62624896 -5.921015 -3.4738674 0.022603478 -0.86977255 -2.1529918 3.6887002 0.2934513 -5.3662295 3.2533288 2.263152 5.809903 4.571128 -1.7798784 -4.9721155 0.2031062 3.4355297 -4.6236463 1.3639623 -7.6648717 -1.0173143 -2.8959267 -6.763924 5.201945 -7.309474 -0.92164445 -3.5160728 0.704221 1.0078038 6.054433 4.085384 -2.5534647 0.7504417 9.843277 10.670775 -4.0782585 4.3357134 6.7097726 0.9386397 -1.263705 -7.6999702 -9.733554 -5.15233 7.583619 2.9516385 -4.3607006 5.785739 -1.0645841 5.553664 -0.08511497 1.19302 2.208359 6.5368524 -2.203311 2.3220236 -2.5956266 2.0387583 -0.2719906 1.4436413 3.7146256	Chrysen-4-ol is a hydroxychrysene that is chrysene in which the hydrogen at position 4 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.
91826533	5.3231463 8.89712 3.8613796 -9.273157 6.4623213 -9.218695 -4.0691977 8.706823 -6.2919416 5.232875 11.923098 -11.772285 2.6381886 -0.55422986 -1.8368012 -7.92325 -2.3971026 7.5797157 -17.902115 0.71323633 -8.525073 -8.008238 -0.5408855 -15.826018 -7.2927523 10.316218 -1.0883999 14.4832 -9.471219 -11.569123 0.2847364 -8.5646105 -3.2968805 8.363959 11.624587 9.310903 -6.2677965 23.14721 -1.8249036 9.835361 -6.152508 -10.287704 -3.3240461 -6.811492 -17.217386 0.9199182 0.35340205 3.0660045 -0.58374333 6.441697 13.894164 2.803375 10.163116 5.8422985 10.677895 -11.450306 2.6335406 -3.2267697 -3.168723 -6.4842095 -1.6989456 -16.233425 4.2496395 18.121662 6.8384137 2.98332 1.1063453 -3.7804904 8.5603075 -3.320465 -1.0752498 0.49412856 -9.733373 9.7984 -2.250015 2.2847555 -7.658005 8.861425 2.4334207 5.6257787 -9.028222 -2.8034818 -1.0414168 8.750682 2.2507749 -0.5060267 8.447224 7.458009 19.289354 -7.8846474 1.0349835 8.61022 9.541568 -2.146987 -2.4001756 0.934353 8.243247 -1.3327379 10.31421 10.195873 9.322123 7.1698484 -5.9967294 -1.0525662 -17.061024 5.3962913 3.1485357 -3.8514605 5.985417 17.31258 -9.310235 4.6198545 -14.729988 -2.0206606 5.9170704 5.6024437 -2.9913168 4.8431067 8.905132 11.360049 18.850416 3.0675488 -12.764311 -0.7496269 6.3096013 -28.110899 16.206009 19.604477 3.5546372 13.372956 16.741505 -10.03896 -8.471361 8.385996 12.233071 0.099520124 7.830395 4.9958663 22.417091 2.2809825 -10.094612 2.042684 -0.98973167 6.6146016 20.042952 -22.85382 -4.1342793 19.156797 -13.403933 2.7650023 7.108 1.5003428 -14.91491 2.7773106 -8.267402 7.6044087 9.169368 18.19373 24.782022 -2.6720972 -15.6295805 5.86271 -11.49843 -11.904218 13.158923 -1.6462693 10.571447 15.502322 -9.621081 12.156713 11.643708 17.174963 -0.87687886 3.0430744 -3.7902641 -1.9121432 25.80962 8.441839 -15.6452465 -19.374949 2.513194 3.174797 -8.761701 -2.3392808 10.9458 6.4120193 -5.571134 3.579593 5.999142 11.596233 7.071815 22.500605 -2.346859 -2.066531 -1.1661109 -0.33366895 2.3879297 10.687389 4.9063134 2.7992642 -13.1168995 -2.9986126 5.397562 6.39054 5.435136 -6.769846 1.5596685 0.551551 2.1985197 5.111045 -7.9216723 -3.010416 5.377378 -12.05043 -2.6715841 1.5221605 -8.892742 0.34318954 17.142235 -3.698102 -5.422144 8.891078 -9.360889 6.3471603 -26.145428 -0.07280502 -8.456776 0.6563446 -7.1213355 8.475276 4.360904 6.4502196 -8.562007 -10.386231 4.1249757 2.019181 19.292963 -0.9881936 -8.807611 0.6609336 -0.29308292 -1.7242731 6.083885 -5.9743114 6.7932887 2.9352405 3.1584387 -1.9832629 -3.713949 9.802991 6.9186363 1.9258778 0.112664804 0.40532345 2.3040335 -2.5406291 8.015784 -11.592982 -8.927188 -7.176492 5.4579687 -8.848119 -0.30784476 -9.10988 13.9033985 -0.65529096 0.25679493 -9.205104 11.071398 -5.7750325 -7.8869348 -3.6508749 6.9263043 3.0310338 6.1803718 17.550894 -5.5315695 -10.184275 10.098936 -5.6038103 -4.0839186 -4.0463443 -7.1777167 -2.388815 13.039366 5.10968 5.5604043 -4.860529 8.005589 4.956902 15.409188 5.529866 10.7542095 -3.7078505 8.983697 -12.971864 2.0989287 3.4104772 7.076161 9.851701	1-nonanoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are nonanoyl and pentadecanoyl respectively. It derives from a nonanoic acid and a pentadecanoic acid.
86289692	1.4089413 3.5248992 0.8983652 -5.0374246 -1.1369624 -8.930986 -1.858555 2.8235517 0.13178834 3.6181107 4.1105976 -6.195516 -1.6821585 3.0847385 0.8482753 -0.48701724 2.676059 -0.043431193 -14.630922 4.598096 -5.6793127 -8.27228 -3.0541875 -9.223248 -5.8106627 4.4580684 1.4274454 11.0716095 -2.438437 -5.053597 1.6068826 -3.0636084 -0.20056762 6.7586594 12.423079 4.111958 -3.5746975 9.573883 -2.3829834 3.1950157 -4.5632215 -2.9077818 -0.5640535 -1.6501863 -5.807343 -0.48175594 -0.7021013 2.0004861 0.021275103 9.010525 6.189505 -0.40630502 5.6427984 1.945051 6.3009567 -2.896855 -0.49986336 4.1690474 -0.4376546 -2.3418777 -0.074209385 -7.0153413 1.0514088 10.636441 -0.52844244 -0.15582754 2.1010141 2.6058846 3.0909672 -6.262923 0.8299316 2.4222345 -8.089351 4.200552 -1.3739865 -1.9515352 -7.8993063 8.443187 2.5184646 4.4654493 -8.81774 -2.6083274 -0.9156019 6.095438 3.2721052 -3.7476714 1.5259056 0.83914804 9.896291 -4.816873 -0.19830942 1.8371788 3.8146958 0.46504825 -1.6718707 -0.993691 1.4451768 -0.39614728 1.8189963 1.454588 5.941653 0.32652465 -6.3854713 -1.9022721 -0.19743727 4.8930917 -2.2556255 -0.34500086 1.0383512 6.529182 -5.5021377 2.0193868 -4.083117 -2.0943105 5.679286 -4.4634595 -2.6661234 5.7088685 6.598857 7.663766 8.763204 2.2891555 -4.431569 -1.4469905 3.8768442 -15.430414 10.242559 9.08935 -7.0730352 4.7969403 5.5448523 -3.3258765 -9.134777 7.2057505 10.327555 -0.3420385 3.7926357 1.0964339 12.232502 5.655299 -5.367755 0.58294135 0.0095887445 3.9965215 11.072237 -11.1450615 -6.479703 11.256452 -8.626158 0.6527293 2.8074737 0.82259506 -7.924141 3.1512218 -1.5539162 2.879222 8.04617 8.188024 13.148339 -3.9793193 -12.025876 1.9401916 -4.6288395 -4.425194 3.2054875 -0.5726182 11.373806 9.947584 -6.020047 2.4267223 3.625566 9.268849 0.69254076 1.191589 -2.5464938 -1.1556112 11.351137 6.5540476 -7.56674 -6.5308123 -0.7797196 0.120602906 -6.965988 1.1490067 4.969626 1.8081212 -2.0983965 -2.641864 2.8530798 4.771899 4.721718 9.319853 0.5507816 -0.83938557 1.1985457 3.8027449 3.155533 3.2076662 4.580811 2.7431982 -2.4332318 1.48177 4.247157 6.254329 2.6966329 -3.8213503 0.5932564 -1.8727131 0.7470845 1.3422418 -0.59214133 -1.1213171 -1.1522955 -6.3261547 -0.37419316 1.7522572 -2.035586 -2.319276 4.645556 -3.4338827 -2.3324895 3.4268396 -4.2149744 5.4960184 -10.59431 -0.36156926 -7.3664675 2.0046058 -1.8422765 5.297752 2.0095387 2.3161237 -1.9033886 -1.5886967 -0.46363974 -0.55027515 9.178671 -0.65688384 -7.1570225 -3.4960372 -3.5152867 -1.3082023 0.3487336 -0.6929902 4.130272 3.1044762 0.107372224 -2.363032 -3.9531422 1.4868222 5.968622 0.82764244 -2.7666013 3.435045 2.5800736 0.40237755 5.4164505 -7.794079 -4.453727 0.04623169 -2.503244 -3.8634574 -1.4337715 -1.887859 2.5513258 0.33544618 4.988315 -2.8280904 6.492541 -2.104321 -2.7587562 -2.7411458 1.0012453 0.9669944 5.030844 9.401311 -1.7916518 -3.7702456 3.4722164 -1.3952825 -4.598426 -0.31257766 0.04213669 0.24145898 4.994426 -1.0131248 -2.5517106 -2.949642 7.212247 4.3138657 4.1691327 -2.3177388 8.79101 -2.931698 0.6591698 -9.842985 1.494867 -1.2234489 3.6253653 4.3443103	Ascr#21 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,12R)-12-hydroxytridec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,12R)-12-hydroxytridec-2-enoic acid. It is a conjugate acid of an ascr#21(1-).
12997	1.5334568 1.356189 0.6958339 -1.2320746 1.1647985 -0.5989232 -3.737306 0.77880454 -2.968066 2.657144 2.196046 -2.9496043 2.0538988 -0.9348051 -1.4107307 -2.0964093 -0.14573036 2.8818583 -4.5852547 -0.28012562 -0.4685593 0.47579607 -0.7908312 -5.38402 -0.9873269 3.08981 -1.1248169 3.9144452 -3.2114117 -3.3369796 0.27383167 -2.0756633 -1.2754478 3.0734885 3.256767 0.83716863 -2.59987 6.443453 -0.47593725 1.6950982 -1.104527 -4.6054516 0.79738057 -0.5371214 -4.507675 -1.1351972 -1.0834134 1.0323617 -0.83313715 1.384065 3.1980574 1.0389079 2.5111873 2.6548839 0.13917196 -3.0766418 1.2908484 -0.6905695 0.48325655 -1.8247157 -2.0448875 -5.009006 -0.006247893 7.004776 3.6455696 0.47593623 -0.776676 -2.1193533 1.2542454 -0.38472828 0.05403953 -0.4550472 -1.6446805 2.1081629 -1.4037571 0.68249804 -0.0055239797 2.6310291 0.34357688 1.3612095 -1.5873129 0.578542 0.26660872 5.6447372 -0.85647476 -0.76420283 2.344522 0.78679204 5.548454 -2.3231323 1.2181424 1.9488888 1.3612974 -1.1223925 -0.34337345 -0.038072944 0.24338236 -0.713477 2.662101 3.965494 2.57038 2.8895948 -1.3366501 0.6220134 -4.439614 3.376342 1.8415171 0.35400507 0.13580139 4.7552576 -1.6358423 2.11269 -3.275621 -2.3579957 0.89620405 0.7343858 -1.2437824 1.9144338 2.6289544 3.5586927 4.5075936 0.82658964 -2.3303843 -0.023162678 1.6279967 -5.7608457 3.0828843 3.8861756 1.7312139 2.8164704 4.1066146 -4.2220297 -0.783193 0.81686544 2.100488 -1.3508674 2.1096654 1.6426948 4.3117495 -0.64394724 -2.5126705 1.6414917 2.4197044 0.943632 3.5975115 -4.738113 -3.0689855 4.645886 -3.2465177 0.730904 0.22885925 -0.8002938 -1.2925047 1.425331 -1.3241384 1.3302732 0.40667146 4.9370823 4.9029336 1.3276911 -2.7275689 1.3119879 -1.7419212 -2.55167 2.5722096 0.50340134 1.6402068 3.610711 -0.7807842 2.6296108 1.0054457 3.9323173 -0.69390106 -0.6754042 -0.4219608 -0.6342094 5.807171 0.50364804 -5.6982017 -5.322773 -0.21290804 1.6311419 -0.79537785 -0.36393404 3.3572643 2.3799472 -1.4221325 -0.060008544 2.3955674 3.7378113 2.2166893 5.0141892 -2.5533683 -0.49956962 -0.0971138 0.49447843 0.21870919 3.2055707 3.737474 0.20626682 -1.7640097 -0.01808846 1.0472282 0.4919489 1.2261585 -2.91401 -0.17803018 -0.5258846 0.021703787 -0.4326599 -2.5188525 0.4861306 2.7052069 -4.010138 1.0785985 0.32204452 -2.4907174 -0.07584435 3.7090533 -0.8008603 -1.0966163 1.8219546 -1.3766056 1.1788574 -7.3937125 1.0867451 -2.5786273 -1.0978082 -2.6556594 3.5439525 -0.2521147 1.3751642 -1.6640075 -1.7540358 0.91678923 0.9670656 4.3020086 0.59768265 -2.506706 -0.07727125 0.25612453 -1.7075249 2.257366 -0.9823518 0.11914986 1.0591103 1.9052676 -1.482556 -2.2858617 2.746131 1.8788931 -0.5200974 0.29992235 1.2802899 1.397398 -1.3051984 2.5434957 -3.3870785 -2.912421 -2.530226 1.1539248 -1.0989373 -1.1114793 -3.4895403 3.105361 -0.84665895 1.1495517 -2.8098261 3.554066 -1.309157 -2.222614 -2.4740562 0.55358505 2.8592234 1.392441 3.7811651 -1.6064534 0.7225839 2.717799 -2.3906555 -2.2597704 -2.1354985 -2.3626094 -0.9222316 3.3490982 2.7832265 0.20992854 -1.1017786 2.2738173 2.6084268 3.8683937 2.8400686 3.6420147 -0.23557867 2.2746181 -3.3628178 1.7853284 0.5698678 1.9488113 2.3628612	Dec-1-yne is an alkyne that is decane carrying a triple bond at position 1. It has a role as a metabolite. It is an alkyne and a terminal acetylenic compound.
57466721	-1.2797688 3.0920715 -2.325655 -2.6131806 -1.2428907 -5.106196 -4.6228657 2.3565884 -0.3385914 1.0415823 5.478743 -6.875688 0.3791272 8.721403 3.8017685 -1.4557914 3.6660492 -0.8755822 -8.262936 4.088315 -2.6124008 -4.105897 0.9340491 -4.9365115 0.4170515 -0.55573183 -0.4641763 5.5342016 -2.5772967 -3.4962568 -0.30559993 -0.9116853 3.6819181 4.108056 0.02246458 5.230339 -0.062366232 2.9960072 0.7923183 0.9268768 -1.086116 2.9518337 -0.16375634 -5.9617524 1.7652482 -0.8739164 5.553098 -2.9518752 0.83607185 3.1410313 4.3573217 -1.7180275 2.0627732 4.377445 -0.40058902 -0.3050433 -3.7398062 -4.3906345 -2.6506014 -0.8099457 -1.4949113 -0.81728923 -2.6293225 0.31513762 -2.2576604 0.60755956 0.9022245 2.2611084 -1.0114927 2.4133914 2.5242555 0.3287849 -1.6087694 -1.0406833 -2.5526404 -2.5568206 -5.1442294 5.1503716 6.626844 6.456383 1.031999 -4.4999065 -0.19500037 0.29893455 0.57962364 -0.81615967 -1.8189216 -0.7100929 5.4648914 -2.0622182 -2.2973976 -2.801492 -0.06797181 0.47484434 1.5562233 1.7817497 1.9614289 -0.009611294 -4.074857 0.6467875 -1.3276616 -5.914901 -5.3132033 -1.6851598 2.0011513 -0.0918152 0.4411599 -4.9329605 1.5496985 0.6685587 -2.052906 -1.4690086 -3.2928457 -1.7761704 5.434314 -2.4947906 2.8425958 0.7412063 1.3622886 4.8601565 3.1761405 -0.7752245 -3.440453 -1.6442505 5.564214 -5.1995134 4.56871 3.8695612 -1.7756834 1.1921631 3.6741614 1.5792857 -7.2187624 0.88722634 6.604995 4.1461935 -1.0274862 -3.1319156 4.075091 6.165762 -2.9377463 -1.431394 -4.0353956 2.375086 7.4476995 -6.538884 -1.9145446 1.3189968 -3.5667725 1.5934778 5.4665256 -2.31188 -10.389563 1.4039605 -0.7545512 0.9961791 4.9956346 0.87716174 0.63539803 -5.513771 -2.7965612 -0.5202965 -2.2823963 -1.8198326 6.337497 -4.045379 6.4068217 4.138177 -3.8196895 -2.033198 0.49562025 0.71224415 5.0990205 -1.8098315 1.2792814 -1.7731487 4.442878 2.8510222 -1.9024656 0.38600492 4.8339167 -1.2604524 -5.2357645 -1.8198164 1.6239271 -1.628819 -5.955327 2.8075786 -0.9352599 0.88089687 4.2449937 -0.9620808 0.49000585 -0.17685702 -4.665298 -1.9877899 2.3357024 -2.5458512 -1.1668749 -1.6271083 -0.048280314 -4.988345 0.6295526 2.4496262 -1.1833651 1.140395 0.5499482 -1.7055643 5.035152 2.8909466 -2.145907 5.035701 0.5748939 0.5759048 4.6809764 0.13120946 -1.9630522 3.2588778 0.9988228 -1.8601491 1.4028077 -4.6257215 -5.9321175 -1.047565 -5.232408 -0.42595136 5.7262344 -1.2668551 0.94501173 -4.1483383 2.7805016 8.215271 0.77938867 -2.8379252 -2.270973 -0.671339 -1.9265125 0.032978266 0.8954425 -0.6762309 1.4481031 -3.8562462 -2.7641013 0.20511709 -0.16379882 -2.955342 3.5892806 1.2991428 -2.9414291 0.7489101 1.0826969 3.3623312 3.7769592 -0.4943771 -3.3874755 -0.6813742 2.376463 -2.8279161 2.2416399 -5.83291 -0.11343853 -3.716498 -3.9454596 3.517405 -5.806912 0.58911 -1.236381 0.51353425 -0.6907405 2.187669 2.4020183 -1.468148 1.9262098 7.671794 7.0304713 -3.276483 3.1798964 4.057567 0.9118177 -1.072909 -6.230671 -4.822547 -3.514537 4.98888 3.6356835 -3.904922 3.3431294 0.4210285 3.5862646 0.16243741 1.8724706 0.7726504 5.2886415 -3.554558 1.4717888 -3.8921435 0.7242391 0.33493266 1.4848818 4.323638	2-hydroxy-7-methoxy-5-methyl-1-naphthoate is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2, 5 and 7 by hydroxy, methyl and methoxy groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite.
159847	1.5512854 7.094458 -3.3265839 -1.4644752 2.450884 -7.682893 -2.9060888 3.5097558 -2.107367 4.4357014 4.131181 -7.7311935 0.3070945 -1.264046 -1.1781634 -2.6003025 1.4539956 -0.8803464 -11.20449 4.630514 -4.0710697 -3.157559 -3.9231274 -4.3727446 -3.464694 1.3524007 -1.1409876 4.0455475 -4.580574 -5.433852 -0.8154266 0.8667773 0.5886748 4.8297796 4.7259626 0.8819538 -3.20393 4.6703525 1.0263437 1.9643339 -4.1719866 1.7055088 -3.5833027 -2.1061869 -7.5848584 -0.18608758 0.146577 -0.46360403 -2.8105395 2.034535 4.099209 0.20019053 0.7354961 2.3501768 3.9146085 -1.3684194 -1.6531181 -1.1808302 -3.5166438 -4.83339 1.1120598 -4.203193 5.2956553 5.803762 -2.9184878 3.0135245 3.395161 1.2735181 0.5269274 2.8332536 3.1979873 3.8264775 -7.7203484 1.2348397 -1.9717641 -0.27440262 -3.8693647 2.1126077 0.9953404 6.230102 -4.034684 -3.7147486 -4.26861 3.884854 0.31856906 -2.2399094 2.162856 3.8634758 5.935726 -1.2397733 -2.0475397 0.85519075 -0.5352158 1.5980448 -3.1027718 0.24038291 2.6866407 -4.5102477 1.5190909 2.3327758 5.2005 3.6593666 -3.8694582 -1.7666656 -0.4361447 -2.5247817 2.6702564 -0.74775 0.041406434 4.1504416 -3.8481228 -0.4015826 -4.665779 1.3144324 4.5733423 -1.5190665 1.4656893 -0.019777581 2.0773299 3.4756029 2.5911765 -0.30085635 -7.461316 0.29633355 0.9714678 -4.725781 7.8292084 7.206437 0.57311964 3.16495 6.4573927 -0.26069605 -2.8519237 5.523988 5.394255 -2.3494236 0.68384683 1.6110481 9.116453 1.6464328 -0.68163794 -1.5142272 0.726573 2.9094224 9.216291 -6.2541747 -2.9088688 9.55382 -7.058676 1.6428413 4.812684 0.9750124 -3.4101536 -0.15297073 -0.91945046 3.634381 6.6837845 7.2785177 6.318586 -2.1433449 -5.7343073 -0.8142808 -4.3882704 -2.3306353 3.8037753 -4.4038486 10.041035 2.7779188 -3.193861 -0.5322868 0.5379476 4.141776 3.388548 -1.0314093 -0.5031822 -2.8218987 9.986417 3.6132183 -2.9039762 -6.513315 1.3186104 -1.5543449 -4.516295 -2.3890655 5.325831 3.3426647 0.2988966 -2.8961964 3.8871183 1.8263382 7.0801325 6.1678824 2.2668831 -2.0748544 -4.435951 3.3358471 2.3539367 0.916007 0.22562598 -1.7868967 -6.93234 -4.148894 2.332271 3.9105816 1.9040103 -0.17775996 1.3603405 1.3680451 3.2621686 4.1121182 -0.33333203 0.9621081 -0.10912314 -1.5508807 1.0042554 2.6635516 -2.3691654 1.5737835 6.5324416 0.47493345 -2.3418965 -1.6542817 -2.3636055 3.3793054 -8.072772 -0.38095185 -4.5815296 -2.100578 -3.9954715 2.6158116 -0.82499623 3.5944462 -4.654005 -1.0255325 -0.39149177 2.6579971 5.3739552 -1.5488832 -0.7071983 -2.3222733 2.5771108 0.5825144 0.5101994 -0.821533 1.6928608 -3.0694752 0.15002017 -1.752393 1.4302843 2.8038554 4.059691 0.18682276 -0.75381017 2.7239556 -0.05539587 4.405731 1.6735082 -8.30286 -0.16888736 -0.19696388 1.0219295 -3.928924 -0.47183684 -2.5571966 4.9760175 -1.145508 2.598077 2.8996625 2.4273808 -2.3789768 -4.4912653 1.9610989 4.0490456 -1.869723 4.14383 3.672194 -1.1912755 -4.2502875 0.5052641 0.6660078 0.4750243 -5.3839564 -1.9256583 -2.042075 4.933986 -4.367441 2.5901031 -0.8804019 1.5342302 -2.3288271 4.802247 -4.221471 2.7481382 -2.3113306 1.8146627 -3.945518 -1.1289597 2.5681486 3.3831978 4.4285007	L-lombricine is the L-enantiomer of lombricine. It is an enantiomer of a D-lombricine. It is a tautomer of a L-lombricine dizwitterion.
5281694	-4.9602194 5.028182 -3.622981 -5.288594 1.6961393 -15.093962 -11.317129 7.3393693 -1.3529291 2.069707 14.313662 -17.042814 1.0444944 22.30656 14.279463 -2.1797023 10.194572 1.5910039 -21.861446 8.74882 -8.070261 -10.699189 1.9330637 -11.150188 6.525044 -1.0530679 -3.2886386 13.491175 -7.103548 -5.058673 -2.484474 -1.9238718 8.940226 6.783101 0.120697394 8.098084 1.5714388 3.222309 3.8870008 -3.419799 -2.43556 1.7985766 -2.1053302 -13.771749 4.502335 -2.8576114 17.810776 -7.5948157 3.514038 14.802953 12.378556 0.31273848 4.8034635 8.2351675 -4.1962576 3.8970377 -13.6205015 -9.840635 -6.629207 -1.4471105 -6.6061425 -5.7375045 -3.839467 0.26298007 -1.0784211 -0.6337172 1.758109 5.5098867 -4.181967 10.23654 8.4880295 -3.1406822 -0.5343018 1.8460237 -5.812074 -8.668737 -13.936931 20.841957 15.855513 14.684829 2.778855 -9.097222 1.4995453 0.14373975 1.3086808 -1.61434 0.34727412 -4.8556695 18.139545 -8.367601 -2.0131392 -14.902198 -2.5802534 -1.5427935 4.342515 0.98140883 1.8780602 1.0811763 -10.961061 1.319973 -2.5196555 -14.289721 -14.441081 -3.6015894 11.720614 2.480584 -1.0059702 -7.196889 4.6479278 -3.6241472 -9.942462 -3.3528426 -3.4418457 -0.7899867 15.319198 -8.222856 2.2789426 -4.8553014 6.0948606 15.078388 8.248698 0.65067095 -10.333373 -6.8470917 16.033209 -10.457504 7.880065 11.907268 -9.1291275 2.589285 5.4008946 3.5746922 -14.03447 -0.6672679 19.897606 11.614759 -5.1063714 -8.76665 5.774299 15.234282 -5.855941 -5.9634213 -2.774981 11.701613 20.408566 -10.413371 -1.9722396 0.40458825 -13.117461 -0.24843389 19.025177 -7.53839 -27.72923 5.2787504 -9.5038595 4.1402903 10.536256 2.2939968 -2.9523456 -15.763306 -3.0455742 1.0964131 -3.153775 -6.6548414 20.071096 -6.7999463 21.149136 7.966696 -3.9590654 -9.776272 -1.1143253 4.3544474 12.484443 -5.2518134 3.4480124 -2.0547273 9.086487 -0.38059846 -7.4392033 8.019413 9.856148 -5.2303615 -17.908035 -6.6367707 6.4812083 -3.688166 -12.502063 7.47421 -0.8524968 3.2729163 11.37033 -2.6804733 0.026884869 1.491817 -15.834697 -2.831694 7.286102 -3.4739478 -4.969331 -4.5795655 3.0614758 -18.492147 2.7532344 5.3018603 -2.679517 -0.4809225 -1.8917226 -5.132959 10.032851 3.553616 -3.9705486 14.100062 1.2081945 1.0374923 7.6064115 3.4484022 -1.8740947 10.406177 -3.3576064 -8.345514 2.627739 -17.742754 -11.077938 -6.714606 -11.290549 -1.6786239 15.600005 -7.893309 4.4899697 -11.479284 7.8468804 18.921919 6.811969 -4.8085594 -9.465368 -1.5051583 -4.050766 2.9926398 0.6709495 -5.8090024 1.2685794 -13.896138 -12.5336895 -0.1739549 3.7576065 -5.456974 8.344051 -0.86512065 -6.3106995 3.3517046 3.1302207 12.690348 7.7346635 1.1455303 -7.5025487 -1.5884659 6.789156 -10.302373 2.2087724 -15.238279 1.0197027 -10.197898 -10.977793 10.1117115 -16.234936 -0.45765465 -1.8151313 0.9783784 2.1555293 11.458766 8.783045 -5.170852 -1.4477291 22.321238 18.968084 -3.9376714 9.237866 10.670608 3.991717 -2.2966082 -16.880016 -14.400396 -8.7075405 13.608771 10.946732 -9.085411 6.002229 -0.26102528 15.499604 4.2608285 0.098197 1.4342083 12.449173 -3.7750754 5.3504634 -7.059865 5.704248 -5.0825124 3.919318 7.4144845	Robustaflavone is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-3 of the hydroxyphenyl ring and C-6 of the chromene ring. Isolated from Thuja orientalis and Rhus succedanea it exhibits antioxidant, cytotoxic and anti-hepatitis B activity. It has a role as an antioxidant, an antineoplastic agent, an anti-HBV agent and a metabolite. It is a biflavonoid, a hydroxyflavone and a ring assembly.
638024	4.764698 5.67585 -1.2025462 -4.3568616 -1.2396281 -4.795319 -8.775096 2.9267735 -6.315365 3.603533 10.375481 -6.9878645 1.6152577 7.093309 2.0831513 -1.4378074 6.701005 2.8359005 -6.714948 5.281424 -2.1662834 -1.3772968 -6.4849095 -5.6775694 -3.2336636 -0.68518007 2.541451 11.660316 -2.121908 -3.0170517 2.6279502 -1.414358 0.8482398 3.528711 6.711886 1.5583011 3.3796737 1.8353808 0.84431225 -2.762064 -3.6960852 0.6639415 3.7436519 -0.94456345 1.1233475 -0.45489794 4.8419223 -5.5822673 -2.3417068 -0.37634182 6.407658 0.47748104 0.5449208 1.1831739 -2.7354312 1.5721219 -5.4411726 1.2021556 -1.5178956 -1.1624212 3.274276 -2.108392 -4.1189513 5.2131224 0.096849896 1.9088858 1.04881 0.5762447 3.0975528 -2.9197593 2.6367567 -1.3449187 -0.93198246 -0.95794797 -0.8362796 -1.7087693 -5.2481527 11.940228 6.82813 5.804967 -3.1206422 -3.3376946 0.6390541 5.7637334 2.755514 -4.747463 -2.2588682 -5.263093 12.011327 -5.1902356 -0.34680197 -3.7243152 -0.28563586 0.5499455 -4.6157804 3.074247 -2.5532894 -1.8384006 -5.751203 1.5353171 1.8020308 -7.1640563 -6.7288322 -3.1600196 2.3856988 4.787601 -2.3517454 -4.0981655 1.4161389 3.0095613 -1.4045674 -0.82409996 -3.0331197 -1.5545597 7.719223 -4.323773 -3.2068675 3.5265098 5.103186 7.091375 2.4431212 -1.2084881 0.6765574 1.1838169 7.3775935 -10.132067 7.124062 7.1129856 -1.0194098 3.9050064 1.5665095 0.57798785 -10.456361 4.700913 8.0979805 2.4153564 1.8366209 -3.074963 3.7487848 6.1678596 1.3149457 0.7268087 3.2431788 4.4743004 4.192991 -6.4799237 -4.4958143 5.094788 -3.94956 -0.77595615 -0.01817637 -1.3608127 -5.451225 1.2830638 0.32555532 -1.7208717 0.16719948 0.3139205 4.310408 -4.550729 -5.0428677 0.89060545 -2.713203 -4.077009 3.468282 -3.7393315 7.560342 6.7884455 -1.7005582 -3.5869071 -3.3629417 3.1601737 3.9521415 -0.26553383 -1.5088342 1.6205941 1.6740519 1.9308003 -4.70083 2.6724439 3.9705784 -0.32152134 -8.211864 -0.81177825 3.0895574 0.40569735 -2.8642395 0.034637384 -2.671266 2.4535804 6.524285 -0.0048837066 4.482759 -1.0935109 -1.9793007 2.00934 6.6680403 -1.7823908 2.3682113 2.862974 5.473178 -1.5028462 0.6802464 2.4238892 2.3604784 1.0119025 2.1671674 -3.3945568 2.4435484 2.8749924 1.1542288 1.2551196 3.5688 -2.3249412 7.053327 -0.24023856 2.1131675 -5.768872 -3.793975 0.8768712 5.908289 -2.2044497 -7.539183 -5.2743735 -3.5461798 -0.2920881 -0.099641785 -2.7821295 0.020737343 0.913074 0.10997858 2.2503948 4.4924483 -0.6934771 0.33089054 0.9182015 -3.4916184 0.37564293 -2.7950187 -5.568885 -2.1335611 -6.8051147 -6.938663 -0.43147716 -3.2015772 0.52721953 1.2891597 2.7617447 -6.630183 1.5805761 5.964949 6.128143 6.1653447 0.8003159 -3.9585917 0.38290086 5.4842725 -3.69777 -2.6073973 -8.889108 -2.2173984 -3.9951727 -4.660024 1.8872293 -7.0426855 0.49291828 -0.12977326 -0.29139227 4.0040474 4.3688574 -0.86210006 -3.2563171 0.7085219 5.5840077 5.8939753 -3.3747315 -1.5865747 2.9483094 -3.2105553 -2.4635139 -11.552782 -0.2772959 -6.1299653 5.6171803 2.4492445 -2.8758402 1.3269007 -2.8744504 4.531073 2.5065713 1.1033083 0.71657234 4.1661735 -0.012110755 1.8317076 -4.9132075 0.46421534 -1.427366 -0.17865846 5.6482215	Piperine is a N-acylpiperidine that is piperidine substituted by a (1E,3E)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant Piper nigrum. It has a role as a NF-kappaB inhibitor, a plant metabolite, a food component and a human blood serum metabolite. It is a member of benzodioxoles, a N-acylpiperidine, a piperidine alkaloid and a tertiary carboxamide. It derives from an (E,E)-piperic acid.
12313812	4.8224506 8.392072 -0.053645127 -3.485646 -5.994225 -9.915675 -6.425606 -1.7628645 6.623686 9.861733 8.035277 -7.248112 -5.2823405 13.502446 4.1314373 3.5730586 15.026215 -3.0287955 -14.59644 8.144884 -4.004472 -15.765386 -12.933861 0.78737694 -9.810724 1.239486 0.1348036 14.440682 1.4576693 -6.690782 2.2933521 -1.2742848 -0.64215744 6.869892 13.4618635 -0.07877725 -2.555591 9.005334 -6.0589943 -0.869328 -10.348889 3.9332457 14.10285 -1.4750403 -0.14367178 -1.5886042 1.5985602 -0.77407134 -5.3143053 6.6668572 8.143746 -7.7198176 5.62973 -1.2522082 3.583869 9.37912 -3.3693073 10.610523 -2.8975806 -1.5816467 9.882186 -8.34274 -4.93645 15.029985 -3.8225727 -4.9746604 3.6534328 5.639376 0.08037023 -4.427048 -5.7419715 1.357086 -7.2959337 1.4721408 6.3787365 -4.3196 -3.319231 14.725887 5.068979 5.0471306 -4.1529355 -3.9414406 -0.0037403405 8.943096 1.6958845 -8.7087555 7.590888 -4.348238 15.1013775 -4.8695226 5.447097 -1.5035176 -4.5989914 0.34756118 -5.678717 5.90851 0.67062306 2.7319677 -6.8866997 -4.0156503 3.3581638 -9.108573 -12.711777 -1.0361092 12.320775 5.7062984 -6.4388375 -6.9184704 -4.8148074 9.746663 -10.194747 4.6318383 8.842246 -1.1200596 14.862652 -7.587251 -3.3964794 -1.0249045 7.209119 8.183125 3.0411215 3.7074745 -9.03972 -1.657972 9.60175 -13.293785 9.338224 6.591527 -6.8459344 9.446562 0.47723046 4.8964763 -13.234132 4.405035 16.21404 5.525968 7.5995774 0.8764212 11.776005 9.7805395 -5.7352047 0.826208 1.2368846 3.4672196 3.4900048 -6.050389 -9.48646 7.010494 -5.9439745 -0.4415696 -1.402732 0.5324932 -9.867418 2.916881 4.1832776 1.291961 10.665735 5.428462 7.9078646 -4.170587 -7.885751 0.820097 -7.836221 -2.7346041 -10.790103 -2.4808917 17.707853 2.4270816 -10.366982 -4.74785 1.64678 5.9224095 4.3680024 -1.4009875 -3.9394116 -1.7734587 3.4033947 9.737152 -2.504035 5.4653277 -7.346066 3.7633514 -13.586481 -0.34972644 4.743459 -0.27774373 -3.5211248 0.887105 2.5788958 0.6648438 9.440599 6.178615 4.766527 -4.906217 3.6219358 4.785581 11.294699 -0.8769476 2.065599 5.1103277 4.0613537 1.0769453 5.038502 9.926112 8.535609 4.611535 5.534391 -1.9312015 3.946773 9.122201 3.5625455 -0.5101672 -7.167959 -8.890189 2.6289253 2.76838 0.041544825 -3.0274622 -0.9202924 1.7964447 4.331096 -7.9819946 -2.4670362 1.7580813 -0.070196725 -11.391233 -3.4915938 2.2062402 3.772735 3.7101529 0.8300154 -0.78742945 6.6282687 0.28144777 0.03032583 3.990803 2.226177 1.4549382 -5.2660255 -10.97826 -6.608781 -2.7240467 -8.7774515 4.42914 -2.9799786 -4.250556 -1.8777139 4.9785447 -4.0372834 -6.808178 5.033578 1.0429982 -4.030768 4.7268877 1.0467069 7.2800093 3.208424 -4.537416 0.9462522 2.5304155 -9.077392 -1.3978895 -2.9316075 2.0544436 -4.3788276 -7.1059217 3.3730624 -1.5412592 5.27016 -2.6419196 1.5336372 -0.14372373 -5.778123 8.910562 11.419751 1.6085194 -3.2064307 -0.25060058 -3.5542994 -5.2407713 -11.109464 -5.060071 -1.066486 2.390237 1.3034239 -10.577683 -12.808641 -1.1310923 10.951973 4.789729 2.5261493 -5.100461 17.97816 3.446001 -3.4300766 -15.103416 3.620252 -4.2828636 5.4942927 8.788749	Ouabagenin is a hexahydroxy steroidal lactone obtained by hydrolysis of ouabain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a 3beta-hydroxy steroid, a 1-hydroxy steroid, a 5beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a 19-hydroxy steroid. It is a conjugate acid of an ouabagenin(1-). It derives from a hydride of a 5beta-cardanolide.
135886634	-2.7357848 8.200404 -4.7345915 -1.2454696 0.47697002 -5.814187 -5.845587 4.8685074 -0.27515572 1.480777 4.5018578 -7.8261666 1.6312112 8.771305 2.2673078 -1.1334686 1.992877 1.9518089 -12.507718 4.57376 -6.1432195 -5.5382314 -3.37628 -6.5270734 -2.2540894 0.30211398 0.25886273 4.2299824 -1.6943269 -4.90948 0.5462419 -1.8452959 4.888435 8.03874 3.8255644 7.4407153 0.7576218 2.4500766 0.7731837 -1.3632168 -0.45418486 1.1962706 -2.3436728 -5.2063756 -3.3102915 -0.841706 5.3824153 0.097365655 -0.7520126 4.194861 6.8336477 -1.1137527 2.6036587 5.276008 -0.19704947 -2.8827426 -0.10997081 -4.5752354 -4.8314633 -1.5828178 -0.0341921 0.27829957 0.8121014 1.7616895 -3.733294 0.05897464 2.0523589 6.867673 -2.5536318 2.119408 3.0917943 1.641481 -6.575554 -3.2277448 -2.1620517 -1.323208 -4.8426514 6.177636 9.2474375 7.4693527 0.19740242 -7.450772 2.130691 4.720408 -0.5189886 -1.1823417 1.5478743 1.3266631 6.5319023 -4.8866024 -2.820588 -3.7333117 0.9376906 1.2476976 -1.3719687 4.301917 1.8990127 -3.5272176 -5.08718 0.8873357 -0.90051794 -4.7246437 -8.916538 -2.3213105 6.872709 -2.1081998 2.400383 -0.80542433 -0.30434012 3.3651478 -4.681223 -3.953576 -4.7839775 -3.0184965 8.955061 -3.2868524 3.8133757 0.1045547 3.14915 8.331084 4.3133774 -2.6693234 -10.759591 -3.622415 8.297486 -3.8809283 10.706446 4.1010156 -1.1553986 5.8161807 6.515609 0.635573 -10.500638 2.56766 12.2480755 2.04453 0.48319396 -2.8806472 8.663923 9.725621 -0.07679697 -5.844799 -0.1807543 7.748547 8.157492 -3.88981 -4.02339 6.239395 -7.549274 0.9574978 7.0944448 -0.30134737 -17.196028 0.40035716 -2.158422 -2.36333 11.636196 1.311794 1.0315793 -8.819028 -1.7460153 -1.2855971 -9.000736 -2.6311028 7.025892 -7.6639643 9.847117 5.031274 -2.650304 -3.6497998 -2.4953032 -4.418165 7.9407907 -5.5528173 4.4322457 -1.4243078 5.198123 2.704018 0.0075975955 4.154102 4.0221133 -4.389042 -3.391397 -2.3951423 7.305795 -3.9164612 -4.0210624 3.750102 2.5061939 -1.5489885 9.706241 1.7403134 -0.59711134 -2.7253783 -7.862185 1.285073 2.2355945 -2.218984 -0.5170452 -3.0581524 0.9611284 -9.355425 3.3822353 5.7532396 -0.16971202 3.376242 2.6228652 -5.3634663 7.1337776 2.9845352 0.25478232 10.515499 4.7278705 4.3441563 9.068644 1.9619961 -0.1045517 3.8942273 -1.8350284 -2.749752 2.6557908 -12.888612 -7.699216 -0.48936656 -10.218274 -2.709838 5.6728234 -6.307696 1.2949774 -5.5485373 -2.5361052 7.298245 -0.66802174 -3.1059976 -0.91438115 0.9905501 2.2399473 0.4930277 5.564729 -0.8662261 3.4404335 -7.954198 -5.287494 -0.28997514 0.12571648 -4.7638135 4.9768662 0.5317135 -0.12484546 3.2799377 7.7007246 3.8994827 3.7578475 3.8510196 -4.503666 1.2965796 4.7887425 -8.544426 1.554407 -5.583449 -1.619177 -5.8264084 -7.442964 4.894823 -8.4196 0.3691761 1.4323511 1.7874962 2.7438393 3.0662456 1.9822593 3.3086493 1.4091004 6.30736 7.985138 -4.1387153 5.6979065 2.2115035 0.76249 -2.141584 -5.18266 -5.7893443 -1.0076315 4.605053 6.332243 -5.48302 -0.48355845 0.52974784 4.2328334 -3.685909 1.6351651 -2.3279977 7.7330565 -3.2375894 0.4736 -5.368736 2.6296375 -0.7594968 0.2112487 3.141583	2-hydroxy-7,8-dihydropteroic acid is a member of the class of pteroic acids that is 7,8-dihydropteroic acid carrying a phenolic hydroxy substituent at the position ortho to the carboxylic acid function. It has a role as a bacterial xenobiotic metabolite. It is a member of pteroic acids and a monohydroxybenzoic acid. It derives from a 7,8-dihydropteroic acid.
122164840	-3.1446838 1.5326309 -0.9664891 -0.45946854 0.99381495 -6.8344064 -3.0129457 -0.027775943 -0.1757989 0.91429406 5.451616 -4.4275126 -0.5381485 6.9722805 5.172699 -1.444584 1.1538653 -0.5204671 -8.606419 5.29891 -3.1947696 -2.4153693 0.6268813 -3.6298292 -0.40771437 -1.911586 -1.0844643 5.077194 -2.7969692 -0.40331393 -0.34196952 -0.66424346 1.6186264 3.6012254 0.5913007 3.3601975 -0.25961956 2.4894593 -0.120494016 -2.0683649 -0.77307045 2.2653358 0.5776045 -1.5036945 -0.4261035 -3.188792 5.0229173 -3.673879 0.4704455 5.034289 3.3866112 0.6402125 3.533216 2.853314 -1.2803744 2.3564541 -4.50678 -0.81335986 -3.084477 -1.8935384 -0.73618215 -1.0581381 -1.7244549 1.9137778 -2.2015507 -0.7414522 0.5288235 -0.14512518 0.5126201 2.5325258 1.8864654 -0.51929206 0.18827726 1.2254529 -1.7146512 -2.9354358 -5.6104774 7.2260118 4.699302 5.6173496 0.99435145 -3.1568847 -0.54330903 0.18243472 -0.052679166 -1.6029273 -2.592369 -1.1966697 6.420207 -0.7922598 -1.3104844 -3.4424098 -0.65557635 1.4474589 1.9967818 1.332792 3.4959335 -1.1241394 -2.1022258 0.6729628 -1.7818388 -2.7321606 -4.903216 -0.8523302 1.8125961 1.8713542 -1.2973055 -4.583112 2.1303504 0.17949423 -5.1040754 -1.4809767 -1.6349716 -1.4488933 3.8874235 -1.4220356 1.7307042 0.97604805 -0.4625829 4.433727 3.217097 0.6615134 -3.7911015 -2.8894622 5.2638617 -4.569725 4.566033 1.2936205 -2.5794456 1.4778521 2.023831 -0.20499736 -4.012415 2.2557907 4.285964 2.5821688 1.2919285 -2.7106822 1.787597 3.4431784 -3.7553196 -0.36993465 -1.4968987 1.0149117 7.976851 -3.667902 -2.0891023 1.4103037 -2.19929 0.92186326 5.54645 -3.229765 -4.5423245 0.44431728 -1.3682045 2.97522 3.646906 -0.5325147 1.8795018 -3.3276112 -2.5737321 0.31974146 -2.8268466 0.42740926 4.2677107 -1.94716 6.8789954 2.9736574 -2.9039857 -2.40352 3.122846 1.6282197 3.958322 -0.89782894 1.3160014 -0.45913437 4.294646 2.8422296 -3.2286508 -0.21958984 2.06209 2.2699583 -4.271332 -0.9019972 2.8190842 0.06724885 -2.8122137 1.4314798 0.33518156 1.247753 2.968659 0.5530769 2.3211148 0.48151067 -2.596246 -1.3972256 3.3873105 -1.2706531 -0.7011427 -1.1629311 -0.26083 -5.752712 3.793752 3.1854835 1.1190889 0.8016113 -1.2852731 0.15107277 2.9243066 3.5679562 -2.6575818 2.2467558 -1.1268847 -0.12997973 2.7661374 0.7874852 -0.99668854 1.2370048 -0.7809274 -2.0019953 0.3549071 -3.9105601 -3.9722779 0.5905193 -3.544835 -2.8301325 3.4619527 1.45271 1.5389289 -0.7476259 1.8523958 6.743192 0.670665 -0.3889051 -1.3901992 -0.07246945 0.10722584 0.5226792 -3.0418189 -1.6541595 -0.013573542 -2.1361406 -1.0082175 -0.52566993 0.32157853 -0.3343617 3.2837594 -2.225264 -2.0132296 0.6335654 -1.1579031 3.8731241 2.865075 -0.16739362 -3.1884336 -0.8619847 0.48028654 -4.5085626 0.57049876 -1.8646405 -0.86188114 -2.741857 -1.2372406 1.9984293 -2.7196906 -2.3727608 -1.2487617 1.8878604 -0.17794344 3.7528512 1.7833298 -2.754503 0.19704519 6.453708 6.83367 -1.1344244 2.6197398 1.2949661 3.3854072 -1.635114 -6.0049253 -4.1240134 -4.560919 5.0822215 5.587335 -3.9960725 4.4997635 -0.5241696 5.1426997 0.72222054 3.1251137 -0.9770871 5.7608585 -2.0002398 0.7838805 -2.2638671 -0.5991538 -1.1746558 3.297171 3.0645852	2-methoxyresorcinol sulfate is an aryl sulfate that is pyrogallol in which the phenolic hydrogens at positions 1 and 2 are replaced by sulfo and methyl groups respectively. It has a role as a human blood serum metabolite. It is an aryl sulfate and a member of guaiacols. It derives from a pyrogallol. It is a conjugate acid of a 2-methoxyresorcinol sulfate(1-).
86289602	7.0565767 19.646471 6.134193 -7.4686575 5.6289716 -24.115284 -3.978249 15.063946 5.74412 12.58581 16.009954 -13.46853 -2.630138 7.9394555 5.539615 -9.948724 4.550921 -2.0806963 -31.10905 12.20465 -21.868046 -19.01417 -18.264988 -15.196377 -16.934143 6.404604 4.3464303 16.905485 -7.7309775 -15.131188 -0.7628838 -2.9623928 1.2091391 15.210203 18.760681 8.198937 3.5911531 17.858255 -0.8974464 5.1246705 -14.051826 0.27512568 -4.0102506 -8.08902 -16.760881 0.9551681 8.907808 -0.48997825 -3.7081218 7.9388404 22.46979 -1.084587 13.326014 9.598495 18.193306 -4.6929846 4.0868607 -1.5238447 -9.373968 -12.214244 6.04058 -12.022799 9.887077 12.413121 -3.7710862 -0.7734862 9.255051 2.0061505 4.40312 2.119155 0.5847156 8.7478285 -19.753317 6.573402 -2.6137016 1.8977957 -18.66517 6.8952127 6.101671 6.7492156 -8.786141 -10.909781 -2.0967865 7.0499988 3.1317422 -3.9942613 12.717741 8.697403 15.770737 -7.6091986 -5.171669 -1.7737429 5.148563 3.324499 -8.092255 2.017633 14.671967 -1.321276 4.504374 2.9503167 9.872152 7.543244 -10.364392 -2.2763505 -2.1152644 -4.461015 -0.34924456 -1.599205 6.8698707 20.487574 -18.499617 -6.5514407 -11.754785 -1.8769243 15.4206915 0.19801861 -2.8187811 0.13403952 13.322185 11.976181 18.04263 -3.0728693 -24.77801 -0.5108454 10.748323 -21.961714 28.379648 16.073456 -2.6985447 19.373936 12.848131 0.4462238 -17.519325 17.786697 23.697622 1.5075996 6.9046683 -0.40131027 26.300606 14.601722 -0.7593772 -6.718806 2.8112738 16.425673 26.504519 -21.898233 -3.5497813 25.244139 -21.019625 2.6074317 14.40462 1.1537082 -23.000635 1.8193562 -4.644131 4.4346256 17.776552 19.911276 21.03624 -10.637877 -12.800751 2.7524407 -19.329617 -11.247964 8.457988 -12.464978 26.904684 10.746143 -17.535093 -1.2856846 6.1423297 12.707604 11.319061 -7.2960734 1.0788889 -7.005765 22.887266 10.368211 1.1476793 -6.5662894 1.6499891 -1.0279182 -7.4380035 -3.1776428 11.097102 0.22017336 -3.4480987 -2.173194 4.080414 0.11782992 14.918187 13.141034 2.4384406 -3.2004201 -7.405596 4.04165 2.9854863 -3.4950447 -3.2305963 -2.0760872 -9.017806 -10.552653 11.034348 17.67291 2.8144522 4.5145106 3.0703917 -2.8912563 13.807217 13.376003 3.5430682 2.2582529 -0.89871985 4.667887 -1.4837216 11.039993 -4.1633916 7.697222 12.666088 0.059295416 -2.2945812 -8.377949 -8.13418 7.2851515 -15.99303 -10.812748 -3.6247385 0.3953281 0.67346644 -1.8692343 -1.089286 13.662233 -5.5693164 -6.7072415 2.9613316 1.0755882 17.647718 -4.7816153 -1.673058 -5.0330696 7.445318 0.88500047 -0.8948412 -7.352185 14.031606 -1.2349694 2.1696143 -5.811921 -3.593059 -1.9949199 14.084154 8.139941 5.8939953 0.34928417 -3.0877514 8.021683 5.099421 -18.444448 -3.8800848 -3.0445151 -0.46139848 -8.12343 -2.2467864 -3.2938216 6.9368377 -3.0625432 5.990967 4.1685805 9.918823 -6.4775414 0.7022875 6.2844725 13.51667 -0.5150952 23.67155 4.303952 0.000549078 -13.34038 -0.13137215 3.260067 2.1633384 -6.849742 -8.754437 1.538404 14.024643 -8.748116 -0.9920898 -7.2255282 7.610709 -5.564832 17.071846 0.7202203 15.149474 -8.099418 3.312095 -18.008615 -4.5013275 9.27833 5.947443 7.6742716	3-hydroxybutanoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-hydroxybutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxybutanoyl-CoA.
4521392	-3.3340127 8.31579 -5.014526 -3.912535 2.7842145 -9.9540615 -10.766596 5.7376795 -3.408695 3.1365743 6.256604 -10.252594 1.1830326 12.46168 5.3444977 -3.8630514 2.6728988 2.0006647 -13.55607 6.2556577 -4.577158 -3.4807806 -2.8114567 -7.3007274 -0.46459627 -1.8673129 -4.372889 9.24203 -2.079631 -5.647923 0.62077683 -1.2755831 6.2308245 4.9721866 0.9409006 6.109268 2.2451406 3.4522977 0.8825513 -2.3877232 -3.4371064 5.157379 1.7229319 -5.1169295 -2.0666797 -5.7400565 11.156787 -6.0064783 -1.1397362 4.1985784 8.996235 -1.7776743 5.6032925 5.766303 -2.331746 -1.3076776 -6.1203737 -7.8191676 -7.780096 0.20280191 -0.44607207 -1.6675143 -2.784705 2.7824717 -2.732822 2.5764039 -0.65992373 2.4003778 -3.1887515 5.040729 1.3602469 1.023844 -2.7470343 -0.67839086 -2.7744503 -0.5474872 -7.5897307 10.92972 8.971712 9.35518 2.7450778 -5.61266 4.248625 1.1964707 -3.4001017 -1.4981841 2.9734812 -4.803108 9.936521 -4.936406 -5.6293263 -9.85986 -1.0001142 -0.8467711 -0.53522104 1.6044279 -1.4323403 -0.86010665 -7.2813697 0.3846295 -3.3448074 -7.9840083 -8.9701 -5.4832234 8.020821 1.6966877 1.6714399 -5.5294104 1.6139423 3.214467 -3.5181108 -4.3901806 -6.1361136 -4.3706174 12.900268 -6.345454 5.801044 1.8178897 3.8072028 9.158343 2.9716117 -2.1895 -8.182371 -0.44105247 11.887469 -8.982561 9.81829 8.22016 -0.17097148 2.1652327 7.042776 1.7391801 -11.1377 2.3236055 12.045923 6.0732636 -2.6134849 -6.858231 3.1210027 9.132745 -0.8696759 -1.7039149 -0.41195613 7.019141 10.667776 -6.7350826 -2.0742524 1.9493816 -12.046861 1.3959225 12.072475 -5.1661263 -17.974802 1.956985 -2.7856882 -1.5423737 6.31667 -0.8091924 0.66038084 -12.356888 -1.2798638 -1.320851 -5.042099 -4.081058 8.460932 -5.420127 14.2331 4.345951 -1.858812 -5.610481 -2.2752755 -3.1067917 10.477389 -2.684338 3.8805223 -4.6300178 4.116169 -0.11693535 -4.473145 2.3706691 7.532928 -1.725985 -7.328857 -4.0914116 6.4635534 -0.9030721 -8.898416 4.1538167 -0.9724917 -0.4849418 13.591716 -4.3981013 -2.3547416 -1.984972 -8.463108 -3.1431196 5.4677153 -1.8687508 -1.2224362 -1.8642938 2.9528866 -13.378018 1.456386 4.7613907 1.974505 4.35264 0.48726505 -2.3111901 10.414534 4.4123755 -0.40632758 11.244059 5.3125744 2.4088914 9.077503 5.7024264 -1.045287 4.352293 -4.51602 -3.3539765 5.079228 -16.770676 -10.438079 -5.998626 -9.549499 0.5014933 9.602917 -8.068359 4.0640664 -5.510774 0.540938 10.379968 4.8333993 -4.095723 -2.69196 2.0330248 -2.3163173 1.3042741 2.213308 -1.5535187 1.3478682 -10.715391 -9.666959 1.7669266 -1.096446 -6.2821565 8.448065 1.3844405 -6.5888824 1.4556952 5.427032 7.2541947 6.9123354 1.0171189 -6.0156784 2.7848842 6.50836 -6.763424 -0.0014400035 -11.600747 -2.2078662 -5.873855 -9.689603 6.8263574 -11.233898 -0.29495037 -5.518182 2.690454 1.10411 6.934484 1.8915266 -2.0853152 3.1509311 11.77957 14.850905 -7.594842 5.685481 6.924428 -1.876363 -1.3356956 -10.624279 -10.340439 -4.583686 10.750011 3.7413704 -5.5055237 4.4789147 -1.9969376 7.0124826 -3.5784729 1.6126243 2.1702232 8.19611 -4.4387684 4.213696 -5.9124603 2.386187 0.9907226 0.64628154 7.3099613	SB 431542 is a member of the class of benzamides that is 4-(imidazol-2-yl)benzamide carrying additional 1,3-benzodioxol-5-yl and pyridin-2-yl substituents at positions 4 and 5 respectively on the imidazole ring. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of benzamides, a member of imidazoles, a member of pyridines and a member of benzodioxoles.
44229007	-2.3271275 9.6331835 5.842348 -0.016983446 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207424 1.081895 -1.138479 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.5018766 17.737724 0.6898061 -5.2229047 11.170491 -4.5837936 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.9962612 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348856 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058991 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.3583045 11.021786 -0.6258317 -16.698606 -0.21127224 12.198044 5.784292 0.05041629 3.8765004 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976499 18.285799 26.465324 6.083322 7.5749354 -4.065649 17.140242 16.221907 -10.916313 0.7550254 5.993005 4.4381948 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.432088 12.275759 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.7760358 -9.642932 -0.6868724 7.0062685 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962124 14.1577635 13.696691 -2.9476357 -0.7403699 -13.8894005 2.8463151 -12.124667 -0.4190532 1.3232124 -5.3204403 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199406 -1.0915827 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064312 10.499933 2.9981654 -2.3677127 -10.28207 -4.9093747 -6.983574 9.550984 -2.3309734 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394156 3.0199468 4.5219154 3.552534 -3.9329987 0.7862262 14.385743 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.5699902 3.8585746 3.9902978 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430035 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.2677956 0.45074916 19.158459 18.623842 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264684 -0.63363445 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Glcp-(1->4)-beta-D-Galp-(1->4)-alpha-D-Glcp is a trisaccharide consisting of beta-D-galactopyranose, beta-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic linkages. It derives from an alpha-lactose.
56605322	0.46276355 7.0884914 -4.580023 -3.8491457 0.08279765 -4.6103315 -12.315174 1.3368131 -1.64642 0.076583736 8.868909 -8.651619 -0.9498615 11.033977 -2.1270459 -1.1826711 5.5405703 -0.061873306 -13.689496 7.0332613 -8.91326 -1.1839765 -0.18724698 -5.2493505 -4.3669643 -0.77565 0.7651121 7.169433 -0.17452283 -3.8232145 -0.48000622 -1.6976467 3.907686 8.933 0.4636749 3.9386783 7.3419275 2.305335 -0.17748335 -1.2956938 -3.2468696 -1.1415447 0.7932726 -6.871626 -5.0792465 -3.5385556 5.4311657 -6.4632154 1.80862 0.66644865 6.093446 2.7815247 4.042041 3.4192882 0.24567944 2.4812903 -0.98313355 -6.0736465 -5.809372 -3.6636193 0.50602543 -1.7227528 1.4843447 4.768768 -1.3351862 1.777044 3.4182703 2.5605888 1.4346986 6.340822 0.41590524 3.4370494 -1.6547265 -1.7639433 -4.5590115 -1.3963971 0.45624077 6.1567736 11.543837 7.3821626 1.7734298 -2.786566 0.88266045 3.0241055 1.0308878 -4.134268 2.566153 4.4398165 14.068327 -4.037616 -5.76155 -6.1491756 1.3470901 -0.48202357 -2.1240249 5.563061 1.5510077 0.92708033 -4.9123273 4.9830084 4.268901 -4.0551586 -5.467709 -1.6971581 -1.4718841 2.16466 2.1305227 1.8433622 -2.8578045 6.1015906 -1.5714977 -3.0452318 -2.6008554 -4.2286124 2.457937 -4.0150967 -1.2720717 4.563681 2.0341387 3.926302 5.2510867 -6.3212852 -6.6194696 -0.51556975 2.5955431 -4.7905903 10.526575 6.669292 1.4986376 4.2261515 8.290059 -1.8788052 -13.041672 7.134865 12.632701 4.210161 1.6302526 -0.31546718 5.618688 4.060213 -0.7501274 0.51992357 0.43973556 3.7727199 8.850963 -13.450362 -5.1441693 7.027058 -6.8737974 0.3392532 3.6764505 -3.9702775 -8.678134 3.443858 -1.7970742 -1.9290541 8.030714 5.923712 0.051105402 -4.5205135 -2.8438509 -1.5172011 -7.250704 -4.246025 1.1052537 -8.619402 14.339138 3.0458658 -4.888084 -0.30171728 -2.5113122 0.31616488 10.489811 -1.0891585 4.5449853 -6.5146103 7.8867164 1.2706861 -3.746318 -0.51482904 8.345889 2.9528508 -3.3872774 -3.2680635 8.136392 0.8099177 -8.601624 6.2278233 2.7699795 3.6091201 11.239434 2.9203758 -1.3897175 -5.9728475 -1.7105327 -3.8133926 0.5391591 -4.534021 -1.6164844 2.191356 4.3684945 -4.223122 0.16001754 1.1105214 -1.3656956 2.7947056 -1.396328 -3.5650282 7.5687747 2.6463325 -3.0715828 6.4795957 5.691522 5.494689 5.8183274 4.333884 -3.7852051 3.0013468 -5.1033216 0.25822252 4.3053045 -9.648897 -7.9048753 -2.9326136 -9.447513 -1.1462523 3.4139175 -7.1512556 2.4189353 -1.8367643 6.1907578 11.327838 2.36625 -4.92228 1.464169 3.886831 1.0401635 3.7765877 0.5172341 1.8997424 1.0222671 -6.740379 -4.2664638 4.904618 -0.7460166 -2.5189075 6.580059 3.6544461 -8.773987 -1.1390419 3.7187176 8.096673 8.230491 -1.3848718 -8.132322 -1.8454208 4.1642118 -3.1328871 3.3703172 -6.261547 0.8650332 -0.83321494 -4.0075145 3.5361633 -5.6988444 -1.6820128 -1.1779768 -0.18592682 1.0010154 1.3296185 4.5501943 -3.7125366 2.6439517 6.5626516 14.740419 -6.2606473 1.4223895 2.8541045 -3.1784806 -2.2766142 -9.441581 -1.8777606 -6.8320856 7.7758803 4.948092 1.3609576 0.44573778 -3.5276093 0.2597976 -0.39207008 5.066684 3.5666347 8.239384 -8.423445 3.9278688 -7.777082 0.73376304 8.197051 0.15482818 3.7736292	(R)-carfentrazone-ethyl is an ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate that has R configuration. It derives from a (R)-carfentrazone. It is an enantiomer of a (S)-carfentrazone-ethyl.
91749	-1.2839489 3.7116764 -2.9618826 -2.963571 0.959658 -4.3144884 -5.671233 3.5452352 -0.34844774 0.43221182 3.7456388 -5.7639127 0.54295534 5.8763447 3.208951 -0.8667677 1.7673861 -0.34301162 -8.279602 2.9689052 -4.104226 -3.2219622 0.17774685 -4.2121754 0.12638114 -0.3612529 -0.8603644 4.9448886 -1.5594623 -4.0867763 -0.02389206 -0.997755 3.714342 4.0992155 0.059687346 4.6234155 2.0978184 2.0847635 1.5804027 -0.15500352 -2.6085129 1.3204377 0.7252213 -4.566956 -1.562481 -1.1682419 5.7743473 -3.0577476 0.10292444 3.3539014 4.2759786 -0.7566261 3.1806328 3.4417462 0.57704246 0.31145632 -3.1258364 -3.2628498 -3.103843 -1.1065793 -0.7471448 -0.8517971 0.2925542 1.4450036 -2.9971745 1.3223319 0.42002326 2.3419654 -1.0519682 2.4074333 1.7801074 1.749284 -1.9759847 -1.9386623 -2.3120084 -0.35236245 -3.5823448 3.6519165 6.449173 5.5482044 1.8036127 -2.406287 1.1460361 0.47919714 -0.4950657 -0.15828252 -0.3538594 -0.06236013 5.00447 -2.0575829 -2.176403 -3.3463147 0.084399626 1.1622608 0.78112 1.5955223 0.1370299 1.1440991 -5.029242 0.35628372 -0.97831744 -3.778186 -4.3218617 -0.9755964 1.7071469 -0.48180705 0.065452054 -2.2274575 0.74016464 1.3374677 -1.7138805 -2.0356903 -2.5212917 -2.9953372 3.5074434 -2.0533016 3.494278 2.225094 1.0670011 4.3225245 2.3295908 -2.2920253 -4.2875233 -2.1093726 4.3838964 -3.016756 5.547196 2.63244 -0.10062092 0.8341691 3.145303 1.1587036 -6.8471107 2.5832732 5.79561 3.2621045 -1.0093944 -2.8486834 4.4546075 5.8035603 -0.9660024 -1.1384752 -1.685389 1.981346 5.948186 -6.9983377 -2.3456054 2.5094147 -6.071336 0.4666331 4.972531 -2.602537 -8.541381 0.9264949 -0.23926699 -0.70885986 4.5268683 0.7091302 -0.0111102015 -5.0795617 -0.4957136 -0.777068 -4.041703 -1.8681481 3.2657046 -4.675935 7.6682863 3.3759317 -2.6084 -2.0443716 -0.8076782 -1.2906274 5.9970126 -1.850013 1.960403 -2.3524926 2.9660184 -0.26073688 -1.4603641 0.53633225 4.266935 -0.4517688 -2.9278395 -1.7916207 3.6420214 -0.037954867 -5.811673 2.3783731 -1.6814519 -0.0125212 6.8549533 -0.3735332 -0.5339269 -1.213503 -4.137457 -3.0592208 0.24956197 -2.7685947 -0.5608591 -2.0788908 1.2155132 -5.3749814 1.468859 2.7475905 -1.7408876 1.928518 0.8140104 -2.4408593 5.4140425 2.9411438 -1.175017 5.5769386 2.0763342 2.986112 3.8296213 1.3834584 -1.5541457 2.1389132 -0.28478843 -1.4033093 1.9882075 -6.3349433 -6.551797 -0.8120171 -4.3060493 -0.479318 4.2030215 -3.142551 1.9806931 -3.9463298 2.2440693 7.5772905 0.9497507 -2.6450195 -1.0880597 0.850673 -0.4661963 0.79005677 0.69222414 0.6585854 0.36751428 -4.0471883 -2.8237278 1.3295516 -0.655596 -2.2169623 3.9750648 1.0686297 -3.7774098 -0.34111103 1.9438235 3.9513726 3.3500955 -1.9284259 -3.8250923 -0.2857907 2.7248545 -2.1507256 1.266384 -5.218635 -0.9708954 -2.045473 -3.4970376 3.539343 -5.133247 -0.2848622 -1.0190978 0.16352044 -0.12139608 2.664815 2.1168644 -1.1059091 1.7538221 6.396991 6.9699183 -4.874166 2.154004 3.9970984 -1.0223379 -0.20865592 -5.203211 -3.6104274 -1.213538 4.53787 2.3245807 -2.6067195 2.6870553 -0.9123856 2.0354583 -1.6697648 2.4445903 1.1136761 2.9071715 -3.6377306 0.911795 -2.8635523 1.6092099 1.7006742 0.20691565 2.4652536	Quinmerac is a quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid carrying additional methyl and chloro substituents at positions 3 and 7 respectively. A residual herbicide used to control broad-leaved weeds on a range of crops including cereals, rape and beet. It has a role as a herbicide, an environmental contaminant and a synthetic auxin. It is a quinolinemonocarboxylic acid and an organochlorine compound.
73963	-0.3035771 0.30194926 -1.0160778 0.53243107 -2.4396431 1.1849469 1.7760085 0.53209996 -0.32334483 -0.057015277 0.45439905 -0.06497978 1.1373543 -0.78510714 0.298173 -0.9374978 -0.092473835 -0.8455385 -1.102074 0.88221765 -1.2794874 -0.3845628 -0.43652913 -0.25085917 -1.4432449 -0.10315137 -0.61471224 0.23079568 0.10053679 -1.7672849 -1.2828509 -0.2725159 0.5888285 1.113177 0.652905 -0.16185522 0.3598275 -0.45456064 1.873042 0.21349385 -0.5976078 -0.08582762 0.5428121 -0.4766175 -0.90202606 0.2969398 1.352501 -0.7356169 -1.0917709 -0.72334826 1.0308826 0.16851614 -0.072772056 0.40589398 0.75864345 1.0514858 -0.51918316 -1.111508 0.00886007 0.18459298 -0.19339465 0.6776211 -0.29415098 0.51380855 -1.6760042 1.3155476 0.70591927 0.13006327 0.37082052 0.051716916 -0.3144465 1.1264149 -0.27877885 -0.2051327 -0.25877735 0.14920586 -0.86965597 0.4581443 0.0698212 0.8730223 -0.6205952 -0.4500638 0.57163435 1.0560378 0.050123595 -0.5214423 -0.16184144 -0.87828803 0.851822 -0.45785674 -0.13749057 -0.8447472 0.18873712 0.018754423 -0.37061742 0.20966384 1.3985281 -1.0960602 -0.8870968 -0.23375818 0.43602592 -0.31645745 -0.3138696 -0.06555408 0.4272685 -0.5045182 0.41687942 -0.14224769 -0.7981328 0.8295828 -0.08026172 0.38976395 -0.1256372 0.36697885 -1.150838 1.2040285 -0.07637924 -0.36463434 0.6315346 0.24435663 -1.3925315 -0.22915198 -0.9679704 -0.17182836 -0.8139215 -0.5299754 0.39764294 0.8563925 0.15012145 -0.10509159 1.2855027 -0.9331955 -1.3368365 0.17131339 0.47319993 -0.32147467 0.9016627 -0.81395584 0.74854827 0.24331719 0.6305868 1.1404248 -0.0035199225 0.76720285 1.3997186 -0.23783568 -1.4528238 1.0643821 0.38585496 -0.4636202 0.8402256 -0.30725306 -0.35799307 0.0155080855 -0.49763495 0.49415427 0.62970513 0.17814627 -0.6017643 -0.8421857 0.19208455 0.14249164 -0.5467165 1.1866328 -0.22968277 -2.1740775 1.4195586 0.94826436 -1.2657247 0.67218107 -0.3205341 -0.42678723 0.28370965 0.4410622 0.7755501 -0.0112751275 0.42851177 -0.1060559 0.31396174 -0.23712678 -0.027128465 0.10479294 -0.4949881 0.29085258 -0.5009961 1.0654683 -1.2628952 0.9432225 0.011310324 0.0790973 1.1266172 1.1073151 0.8485777 -0.46179384 1.1316847 0.3177106 1.0280981 0.34066266 0.6757063 -0.00013117492 -0.012264907 -0.63892037 1.1775687 0.9007781 0.124588594 0.05957368 -0.35526913 -0.7330154 -0.4130885 0.87111247 0.16010591 0.6990449 0.8344627 0.08672222 1.6952475 -0.05320874 -0.8764389 1.1710355 0.44783497 1.7923081 1.3528912 -1.333007 0.21416467 0.22511669 -1.4820393 0.024411514 -0.3612139 -0.7047578 -0.22891253 0.24020642 0.85258543 1.387628 0.50449526 0.5500301 0.27567342 0.08993877 -0.76018375 1.0852686 0.4321465 0.3505776 0.05672273 -1.930927 -1.1710638 0.54422456 -1.0751029 -0.74141943 0.99944645 -0.005146891 -1.832444 -0.95865667 0.32172814 -0.45436543 1.8799975 0.83438206 0.29149953 0.94254756 -0.24033523 -0.15332764 -0.21990594 -0.63737595 -0.32800972 0.52456963 -1.0270654 0.48574784 0.15062864 -0.9865129 -0.12606603 -0.70687217 1.2176934 -0.40686148 -0.8465625 0.61622626 0.048546955 0.23794493 0.46248943 -1.2227796 0.4864878 0.80134624 0.36638743 -0.8931471 0.12822497 -0.576129 -0.7351676 0.592193 1.6380035 -0.96026325 -1.0373313 0.8179898 0.096650176 0.74237776 0.60886556 -0.8406266 0.5020073 -0.5012939 1.2767345 0.6414151 0.48805466 0.14857946 -0.6594878 -0.61316735	Ceric oxide is a metal oxide with formula CeO2. It is used for polishing glass, in coatings for infra-red filters to prevent reflection, and as an oxidant and catalyst in organic synthesis. It is a cerium molecular entity and a metal oxide.
72551452	-0.48755896 6.1395035 -0.53608143 -4.7631383 -2.0171397 -10.992819 -4.044415 2.6779497 -4.1422086 1.8959863 8.652374 -7.6988363 3.5412016 2.944113 2.3077598 -1.1046766 1.2767053 0.6544384 -10.795615 5.630571 -4.4579167 -5.7147064 0.5451429 -8.279714 -2.2918913 -0.5690484 2.8483129 7.353844 -3.6218305 -5.1662593 -1.1400509 -3.1881206 1.3041365 4.153321 3.2660363 5.389836 1.6297023 3.6319253 0.91860545 4.530377 -3.5180686 2.3325872 -0.1401264 -3.8964036 -3.3000498 -0.11748937 3.30547 -0.7019041 -2.6160512 4.1051626 7.2180142 2.8040617 -0.85722864 2.6956167 1.4992225 0.22845307 -2.5526571 0.25274003 -0.054590635 -1.0081704 -2.395474 -2.2092729 0.700606 4.0627766 -3.3335483 3.3908305 2.8377361 0.6362394 1.1670467 0.18919076 3.8641496 4.1192164 -3.889678 1.1884712 -3.8645854 -3.3821135 -7.411425 4.946173 3.867462 7.142002 -2.1652122 -4.420163 -0.71483386 1.9942471 1.091347 -4.4552836 -3.329809 1.0038135 6.672951 -1.3966916 -0.2646352 -5.194068 0.7939661 3.8715677 -0.186775 0.8777703 1.8409506 -2.1784024 -7.4590397 -0.060874697 2.6217227 -2.2983878 -5.5203223 -4.086494 0.7683945 0.0152051 -3.2542453 -2.0528219 0.46313453 0.8580475 -1.6897223 -4.7553854 -4.878448 -1.9939834 4.13018 -1.8548497 0.85165286 4.4208927 1.7423823 5.0839133 1.9310119 -0.68895906 -3.1246262 -3.3570845 4.6375017 -5.6383247 6.2488184 8.689603 -2.7991433 0.61965835 3.5218527 1.0362777 -7.7178135 1.684961 6.671649 2.1152549 -1.9747483 -3.475114 7.8086133 2.8479395 -0.91428137 0.83963186 -0.49080628 3.6540713 10.448655 -10.455672 -2.7470098 3.0685728 -2.0664022 0.8076477 3.916149 -2.891794 -8.747446 2.2203546 1.1097519 2.1638317 4.701507 1.9942461 4.0287843 -4.8833246 -5.006443 1.094905 0.59343994 -3.7585366 3.7375903 -3.0221033 10.864742 5.112002 -3.6314197 -1.8915324 -0.6877258 4.719606 4.340088 1.1116474 -0.255185 -0.8254049 8.7598715 2.9765494 -5.9673395 -3.3113563 4.9386463 -3.7175376 -9.801792 0.14860027 3.1840553 1.1395625 -6.175796 -0.02857764 0.32215637 1.434985 6.91562 3.5273564 3.8110974 -2.4149709 -1.8318977 1.1726661 7.2285585 0.35507777 0.3449176 -1.3641078 -2.2691746 -2.8519895 2.1574605 3.2339485 0.6312417 -1.8533896 2.3863435 -1.765823 6.7131042 2.055534 0.930583 2.449637 2.0822272 -0.41578203 4.723785 1.3521979 -4.153393 -1.1892846 3.7706275 -2.176349 0.036513522 0.07063246 -7.171386 1.8384618 -7.6921554 1.7154496 -0.4254341 3.1170123 -2.2841496 1.4043909 3.9480827 8.429199 -1.6358284 -1.9888968 -1.1124995 -1.670051 -0.3587342 -0.822777 -4.0116878 -2.8796835 -0.7202813 -0.9683049 -0.9503304 -0.1287758 1.8520904 -2.5965066 -1.6916008 -0.8408977 -4.4467354 1.9764085 4.377681 5.0988483 -1.3040705 2.104902 -2.961702 -0.90704876 4.3195205 -3.290357 0.1767905 -1.9121872 0.4401442 -5.6842585 -3.4223204 -0.652096 -4.169016 1.0662276 3.7913334 0.5018567 2.6252217 -1.6917815 0.88553053 -1.8200471 0.32021624 6.9187007 6.098337 1.4473742 0.31039742 1.2203083 -0.20383033 -0.79647344 -6.556167 -1.5062788 -1.0888885 4.4719415 4.1768684 -1.2116596 3.104704 -0.9025517 3.7717586 1.9537756 4.4362054 -1.411318 4.9587054 -3.9151554 -0.4651962 -5.801671 0.51366824 -1.5010562 4.7906165 3.646609	(2R,3S)-cis-coutaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of cis-coumaric acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It derives from a meso-tartaric acid and a cis-4-coumaric acid.
518810	0.9959233 1.5802159 0.23746695 -2.7579014 -0.52227205 -2.7091966 -0.96854603 1.1841435 -1.6998799 2.274126 1.9949565 -3.5294359 0.7215392 -0.15206054 -0.6943071 -2.0764835 -0.03092204 -0.0061267614 -3.2704306 0.63230383 -1.9281731 -1.9166197 -1.5094173 -3.652064 -1.6230516 0.46745828 0.6959609 3.7721186 -1.6863661 -2.9882352 -0.13184737 -1.7137774 -1.2364471 2.6133842 3.0049658 1.2818806 -1.0447632 3.8867304 -0.3986385 2.0575805 -0.45075893 -0.24857357 -0.48560134 -1.8893423 -3.1305447 -0.28196245 -0.7344384 1.5525502 -0.07169237 2.8957667 2.3664417 -0.13550732 0.7568311 2.0375547 1.855038 -1.631592 1.1816427 -0.88586444 -0.46750525 -1.2650623 -0.7405641 -2.912727 2.1936698 4.3686604 -0.24426034 2.0939486 1.1324469 -1.8020437 1.4439629 0.35973525 0.49116045 1.1732249 -3.9721634 1.0147682 -1.4081361 0.14959477 -2.6200986 1.9429266 0.3651585 0.85684735 -3.1165104 -0.4177429 -0.80284804 2.8735428 1.2670395 -1.3906126 1.769695 1.4049089 4.6260014 -0.53767896 -0.25934052 1.6124988 0.1887862 0.59568846 -0.5053454 0.5040501 1.1949472 -0.8328296 1.8771468 0.86295587 2.177302 1.5521122 -1.511895 -1.141134 -2.9830372 0.8662964 -0.1737882 -0.33937702 -0.3489713 4.289739 -1.3777941 -0.36127946 -3.9689605 -0.2263424 0.85035336 -0.67002165 0.5278179 2.243474 1.7904205 3.14668 2.670383 0.97488064 -1.002291 -0.029686451 -0.40509325 -4.7487683 3.8466196 4.0931025 0.2668795 2.5787635 4.432163 -1.1860163 -3.436655 2.965385 2.8717563 0.015143871 0.13222891 1.7268147 6.6384816 0.80655575 -2.7915645 -0.051109478 -0.460467 2.257224 3.4072285 -6.2504363 -1.0392467 2.8538587 -2.5574312 1.5960249 -0.65807176 0.6461185 -3.7049627 1.6912048 -0.16303763 0.09956117 3.0209692 3.3525493 4.818169 -0.8640224 -4.5140586 0.40133944 -1.9325907 -3.3878126 1.6376464 -1.462355 3.241028 3.0376434 -3.437804 2.0159159 2.1615162 4.6206336 -0.1941362 1.6600688 -1.492412 -1.2007506 5.5800295 4.6133947 -3.7803407 -5.4342756 1.1786915 -0.14351016 -2.0524673 0.8672929 2.5369172 1.0801876 -1.3360164 1.3659489 1.3178426 2.3574364 2.2066858 5.0806084 -0.42361414 -0.4833382 -0.104220584 -0.086588144 2.243881 2.0017114 1.1816922 0.82876796 -2.3061857 -0.4305975 1.4862925 3.4463818 -0.09828396 -1.6471105 0.5312274 0.73564726 0.7803965 2.1397133 -1.247215 -0.81301266 0.52797216 -2.6419559 0.8256433 1.667977 -1.9391829 -0.5033339 2.872198 0.30880725 -0.682072 2.2455971 -2.547124 2.0367026 -6.1189685 0.37588218 -2.1931872 1.4984162 -1.8291782 1.8822861 0.65210485 0.97396827 -2.1591897 -2.5193388 1.8683938 1.1002952 3.5183425 -0.54102796 -2.1331613 -0.7427684 0.93673486 1.0097861 0.9794186 -1.1131253 1.142781 -0.47120062 0.6512725 -0.45383075 -2.0183783 0.625358 2.1783655 1.051988 0.42464575 1.7430472 0.018531278 -0.44546112 1.542075 -2.1983585 -0.61132526 -0.27645677 0.6841361 -1.9149302 -0.8461163 -2.1588063 2.1593375 1.606117 0.59062994 0.06651467 2.1564326 -1.472845 -1.2721276 -1.6184181 2.1905017 1.3245522 2.292636 1.3071953 -0.7210564 -1.2261426 0.8883122 -0.35244307 -2.1638677 0.24268329 -1.3746499 -0.41523534 3.3882103 -0.014309347 0.72618705 -1.4731884 2.0190887 1.0595738 4.229439 1.0270226 3.3088233 -2.2740598 0.23557259 -5.4249463 -0.45153707 0.2766366 1.8101438 2.451222	3-mercaptohexyl acetate is an acetate ester obtained by formal O-acetylation of 3-mercaptohexanol. It has a role as a Saccharomyces cerevisiae metabolite. It is an acetate ester and an alkanethiol. It derives from a 3-mercaptohexanol.
11915	-0.97471917 3.5481415 -0.86355877 -1.6394701 -0.97255975 -5.1635323 -2.8010309 2.037963 -3.096631 2.0140066 1.6523852 -2.06863 0.6470392 0.21186894 1.1039691 -1.4725873 1.4064784 0.44202203 -3.973049 2.2396443 -1.7822773 -1.2363863 0.14786838 -4.019472 0.1148088 -0.8263823 0.16767606 3.0731635 -1.1127089 -3.5550637 -2.1683679 -1.5023258 1.4795423 1.874471 -0.5994869 3.14494 1.8299218 1.5049183 0.627318 2.6415825 -2.417163 2.5527687 1.2646896 -1.2541617 -2.5457144 -0.86407614 2.8089347 -1.0421722 -2.0074553 1.2805421 4.241922 0.6259558 1.0410385 1.5473506 -0.30153242 -0.31297365 -1.3241258 -2.7787967 -1.8493353 0.31584927 0.5083962 -0.6564345 0.29872337 1.059771 -2.2873542 2.58552 -0.07168064 0.044001587 -0.0042776316 1.6934224 0.7635855 3.2458386 -2.475589 0.5817926 -1.297102 -1.5795772 -2.9199493 1.0476202 1.4942278 3.5374188 0.28313982 -2.572845 0.52193165 0.7338724 -0.653929 -2.2492836 0.13870358 -0.9535899 2.14547 0.5809426 -0.4969142 -2.7875605 0.082238585 2.709807 -0.108525835 0.4350569 0.36511517 -1.6375923 -4.3890324 -1.4919235 -1.0215555 -1.3637359 -2.5229957 -2.311123 1.1013647 -0.08753978 -1.0377812 -2.1870546 0.28493667 1.0068142 0.6074579 -2.899164 -3.0992723 -1.2480915 2.26391 -1.688833 2.961091 2.4373982 -0.1600106 2.4206762 -0.6719198 -0.95485294 -1.7625914 -1.301728 2.785468 -2.2462807 2.7461355 3.214172 0.14137611 0.31499544 3.0734818 0.9234 -4.628108 1.9738225 2.7683773 1.5676268 -2.1525888 -2.7120478 1.6332343 2.0964766 -0.93183345 0.12890501 -0.6192573 2.4484725 5.5719748 -4.066401 -0.96076447 0.8372195 -1.9812889 1.6612319 4.0684257 -3.1304283 -5.1726017 1.0074704 0.6032568 0.18966895 2.7789414 -0.52954805 1.519958 -3.6882498 -2.4854014 -0.28562662 -0.85278994 -1.5387266 1.2368166 -2.2240462 6.425577 2.4543314 -2.9887328 -1.8880446 -0.57133555 -0.8027873 3.5369842 0.50351757 1.773408 -1.9364467 3.2996426 1.3757784 -3.4177096 -1.8472505 4.8077254 -0.9569634 -4.1111107 0.19820407 1.6825852 1.0931367 -4.7532163 1.3307669 -1.0241445 -0.08764833 4.292322 -0.7603408 0.89192635 -1.7965345 -3.1435814 -0.82486844 3.7018363 0.97655576 -0.18130188 -0.66263056 -2.0172849 -4.3126473 0.35204527 2.7505372 -0.16969633 -0.09584537 2.2432027 -0.61761284 3.7107112 2.4465983 0.25711033 3.5081 1.2420967 -0.11218218 3.9706388 0.3179124 -2.8004892 0.08280142 1.4469688 -1.3986698 1.2101974 -1.4389797 -3.7654672 -0.41728795 -4.367647 1.4035704 2.141143 0.906371 -0.35995066 -0.39035755 1.2851009 4.328656 -0.47007957 -0.75440097 -0.84280735 0.4625501 -1.4626706 -0.5854932 -0.8924195 -1.0569096 -0.158988 -0.9367802 -1.8845749 0.44914657 -1.1854044 -3.2517502 1.1754977 0.24340837 -3.2458851 1.0207813 2.3327854 3.0992222 0.8092164 -0.49227184 -2.3561497 0.1700345 2.1116939 -1.1677868 0.7487844 -2.7890816 -1.0141569 -2.4479568 -2.4927332 0.20645264 -2.9472885 -0.7764049 -0.48633263 0.68644476 0.46920624 0.8547051 0.35737365 -0.34104127 1.7423527 4.38699 3.9927826 -2.198391 0.07815772 2.0008316 -1.1384509 0.14165491 -3.830849 -2.3613915 -0.69897443 1.9049168 0.46127003 -1.2578918 2.8348856 0.010877296 1.6046506 -0.4974317 2.7437296 0.16318795 2.2803879 -1.5832046 0.6126287 -1.981899 1.2510185 -0.0940986 1.8666897 2.9915593	Phenylglyoxylic acid is a 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a phenyl group. It has a role as a human xenobiotic metabolite and a biomarker. It derives from a glyoxylic acid. It is a conjugate acid of a phenylglyoxylate.
5460511	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Helium-4 atom is the stable isotope of helium with relative atomic mass 4.002603. The most abundant (99.99 atom percent) isotope of naturally occurring helium. It contains an alpha-particle.
92135951	-2.0116549 5.471652 -2.4824479 -5.8359427 1.9503676 -5.2892447 -9.913297 5.964718 -0.90061176 2.792696 8.325938 -6.6010485 2.4605527 12.054093 5.9425 -3.8137712 7.555938 -0.2716905 -15.286198 5.689679 -9.10351 -2.9287655 -1.4073122 -8.788261 -4.170606 -2.5727608 1.0784881 8.692393 -4.1457586 -4.7864738 1.948691 2.8380742 6.5491776 9.378145 1.3282315 7.3094897 7.6005926 4.6979394 1.9413383 -2.0254765 -2.9227128 2.5726347 -1.7192824 -7.6906266 -2.0219631 -4.0620093 11.466425 -6.650179 0.5934645 5.960208 8.306829 0.85884553 7.453877 5.9527164 0.97531056 1.9194634 -0.3003854 -3.9882672 -6.6321917 -4.076256 1.9629753 -1.6349361 1.7461555 3.8070035 -3.3650436 -0.002499953 1.984608 1.0376091 -0.7389777 5.230422 -0.15106681 3.1947088 -6.9315267 0.6781387 -5.45506 2.8888462 -7.5227494 6.2853284 11.521425 9.256648 0.62961805 -2.9564612 2.1138935 4.5322285 -0.55263925 -0.98187804 1.7692435 -0.7775748 11.039285 -4.5958347 -8.543678 -9.696605 -0.014501691 2.4422994 2.4758291 3.7863574 4.7569737 0.6889885 -4.7881484 3.645262 -0.7102467 -4.883285 -4.809877 -2.262143 2.905669 -0.07709697 0.084104314 -2.5880034 1.8597353 6.817232 -8.071409 -4.107931 -6.1073413 -5.8051825 5.257093 -5.981206 2.659916 3.9199321 3.8705962 10.02463 5.997318 -5.4529204 -8.068649 -2.3536484 11.022033 -8.003031 14.407829 5.899605 -1.1494367 6.324608 6.8181067 -0.43901223 -12.801718 5.295248 13.229349 3.7351866 -3.5961454 -6.6597075 7.190187 11.260241 -3.956561 -4.6388054 1.2293638 7.932464 10.972315 -12.980172 -5.7685313 5.599731 -13.20457 1.8678701 9.3785515 -4.75575 -15.086961 4.754528 -2.3957613 -3.9812334 5.4436474 2.5884771 3.4427338 -10.774593 -0.16141099 -0.8348874 -10.539955 -3.312976 4.886334 -7.080806 12.477824 5.9960475 -2.3531609 -4.8924384 -0.48874345 -3.3956592 10.179403 -4.8505735 6.9674706 -5.811917 4.964426 1.3401581 -4.0767527 3.3193872 9.503635 -3.180882 -1.1156943 -0.99542344 8.61875 -1.481123 -7.9328556 5.0453415 -1.947824 -0.27958462 14.315927 -3.3668659 -1.9898194 -4.973614 -2.1564376 -3.4356334 -1.4464619 -5.22137 -0.06066771 -2.4064827 5.2005725 -9.403004 3.4015324 3.6286402 -5.513723 6.387498 -1.6598477 -2.558527 9.752498 5.0301147 -0.8877256 11.937907 3.9336228 8.887352 9.089794 7.3464203 -1.959524 8.305573 -3.6285372 1.0825341 5.4628005 -15.351686 -11.236693 -4.468117 -8.908759 -1.6721299 10.377201 -6.5620985 5.4641156 -5.3093357 -2.8108246 13.333236 1.9837164 -6.507428 -1.4979513 4.074507 -0.66302395 3.32254 4.790299 -0.64585847 4.642008 -5.9534993 -4.5928655 -0.7024578 1.7278554 0.48216724 8.506383 0.49204493 -5.9688864 0.8037534 3.9609435 9.198011 12.0307 -1.2173222 -10.989075 0.5592568 4.677978 -8.317599 3.8239336 -8.173407 -3.2333493 -1.4400399 -6.415433 6.5507216 -10.059083 -0.6358496 -2.7449074 3.6867182 2.6342099 5.0739923 4.8769093 -1.6957202 4.488766 10.854758 16.633015 -10.908466 2.7744262 6.461015 1.0351624 0.29279202 -10.712531 -7.1198597 -6.728353 8.93855 6.620442 -5.267962 1.728806 -4.0973406 5.923687 -4.0452714 7.4699097 1.1121411 10.732129 -5.305618 1.37386 -8.885161 0.41047233 6.4307394 -0.13265617 2.83207	SKLB-677 is a member of the class of phenylureas that is urea in which one of the nitrogens has been substituted by a 5-tert-butyl-1,2-oxazol-3-yl group, while the other has been substituted by a 3-fluoro-4-hydroxyphenyl group, the hydroxy group has been converted to the corresponding 1H-pyrazolo[3,4-d]pyrimidin-4-yl ether. It is an FLT3 (fms-like tyrosine kinase 3)and Wnt/beta-catenin signaling inhibitor. It has a role as a tyrosine kinase inhibitor and a Wnt signalling inhibitor. It is a member of phenylureas, a pyrazolopyrimidine, an aromatic ether, a member of isoxazoles and a member of monofluorobenzenes.
135398731	1.7578787 14.713812 -0.32561672 1.0380945 3.4911978 -16.687485 0.36738008 9.813717 10.046697 4.990459 6.762782 -10.93967 -4.129098 13.028692 2.8423724 -3.146241 4.196944 -1.7307975 -23.794525 10.775394 -10.588546 -11.140629 -14.56334 -4.6269917 -11.174458 1.7497257 -2.7338572 7.9768057 -0.8211417 -7.4842715 0.27913335 2.1373382 5.316119 7.4957194 14.80007 2.4026413 1.5671506 7.939359 2.0882146 -4.8296804 -6.7806716 3.6938977 -4.501291 -4.811514 -10.133606 1.8684137 5.0442753 0.9956366 0.74862266 3.9185507 11.748981 -3.8449397 5.4043727 6.7769885 10.565348 -4.152038 -1.6235366 -2.8565266 -8.429909 -6.4269443 1.501985 -4.004207 6.8088474 7.945904 -5.8051386 1.317992 1.3949237 3.9999816 3.0635984 0.64963526 1.9271362 3.8948853 -13.555049 3.4150674 -0.08483515 0.56454146 -11.366927 10.177924 3.485164 4.5047417 -3.140425 -8.015877 0.4866222 3.9463806 -2.7707143 -0.6583456 10.824616 4.4775577 8.015343 -7.4641695 -3.6606739 -3.3568513 3.9741688 -0.489208 -5.290526 -0.008568957 9.637452 -2.7017639 3.3587246 -0.61068714 5.7237306 3.6610327 -12.473595 -0.57199967 3.9454217 -2.5302303 5.062312 0.76872706 3.8592288 10.823663 -9.582156 -1.9278829 -2.5058768 -2.3728545 13.447549 -3.1368642 -1.0182357 -0.7656617 10.649828 7.3436704 10.791755 -0.10862747 -21.736864 -1.2173961 7.1493807 -11.389865 18.825764 7.975128 -3.277337 11.736909 5.2832546 3.1579494 -13.422641 11.199083 21.974752 1.5673465 9.9998045 -0.57059497 15.267654 12.70338 1.169672 -3.099629 2.4293683 9.084117 18.020132 -7.259455 -5.076395 18.689 -14.298021 2.4652758 12.8971615 2.1783407 -20.696648 -0.24840893 -3.6305392 5.5696073 16.64148 11.4705105 11.510204 -7.7965727 -6.1309857 -0.09149583 -17.69346 -2.955979 4.440243 -10.469408 23.817375 5.832395 -7.265068 -3.0113106 4.8270683 3.6698732 11.427847 -6.9003477 0.98022306 -3.0337908 12.984154 3.1579762 5.9869375 4.3413363 -4.7347445 -0.96974415 -3.4347587 -3.724269 9.451971 -2.987299 1.7266836 -3.7242699 1.4984925 -6.5135136 11.995645 5.8879914 2.5782337 -2.3268294 -4.7507443 6.649818 1.5157584 -4.864321 -4.9198503 -1.7723035 -3.3043377 -7.354341 9.015692 10.538602 6.1781187 4.7601705 0.35966635 -4.5237184 7.6786537 9.5538645 4.045517 4.5803447 -1.7922125 6.3789654 0.08426541 7.3440766 0.65070885 7.5630517 6.056319 -2.917786 -4.3946295 -14.10636 -4.101723 3.9961956 -7.5258126 -9.968306 -4.111247 -4.5379004 3.0864687 -4.7390227 -1.0555623 7.199917 -1.2735088 1.547482 -4.195192 -0.5778191 10.19696 -2.081487 -2.3327951 -3.484124 2.0445297 -6.547824 -4.9032254 -1.9774735 7.378271 -2.1131825 0.85022825 -5.0000052 0.10377216 -2.2180772 6.700172 4.0759683 3.516248 3.1364706 1.8291306 8.429243 -1.4545169 -15.1640215 -4.371294 -0.7526653 -4.1749387 -4.1169786 -2.6820076 2.5238385 2.0364535 -3.3948238 4.585728 0.38902715 2.1283896 -1.5165379 1.0563473 6.5022836 5.9743795 -6.079364 14.379749 6.375126 2.3217213 -9.549383 0.53167725 2.0781553 4.129531 -8.349912 -4.9765196 -0.3785055 5.8463173 -10.3978405 -0.8291166 -5.253805 4.289242 -3.6167378 2.7664142 -5.84172 10.048499 -5.355477 2.0390325 -7.199828 -4.6291304 2.8033955 2.3599825 4.61783	Guanosine 5'-[beta,gamma-methylene]triphosphate is a nucleoside triphosphate analogue that is guanosine substituted at position 5' by a (beta,gamma-methylene)triphosphate group. It is a conjugate acid of a guanosine 5'-[beta,gamma-methylene]triphosphate(4-).
135532293	-1.4855797 4.272448 -2.8312638 0.47481203 -1.7935119 -2.2521248 -0.27416718 3.191297 2.6258962 -1.3092494 1.5868301 -4.097785 1.580614 8.016028 0.37110633 -2.3833246 0.20209326 1.6257138 -7.78189 2.5503848 -3.651719 -2.5807385 -0.8522974 -2.208999 -3.7953875 -1.5545774 -0.25498933 1.9326267 -0.5068908 -2.4228225 -1.2001451 -1.0653436 3.9581745 4.5318456 4.2362175 4.283431 0.60854226 -0.102691956 0.78633845 -0.49257392 2.8179913 -0.2292184 -2.6726272 -3.4699438 -1.1295979 1.0182143 3.295384 0.3902279 0.31160632 -0.40222317 3.6713026 -1.450718 0.091384165 3.8951855 -0.3132157 -2.7100828 0.04689917 -4.5871162 -3.42457 0.20449296 -2.0628955 2.1010864 0.55684876 0.55643094 -2.5731943 1.6838028 -0.52054095 4.909347 -0.7789364 -0.19234861 1.4702156 0.80939204 -3.2696674 -3.0298324 -2.1106281 -0.8482378 -2.561549 3.5985553 4.146645 4.9372735 -0.35536394 -4.814193 2.2694597 2.3925176 -2.6962008 -0.09215183 1.4258881 1.7881118 1.5832065 -2.8733249 -2.7710776 -1.6653525 0.48925602 -0.23420173 -0.91178733 3.2709548 0.73517334 -1.5556465 -1.5466067 0.6107206 -1.2243664 -2.312627 -5.032099 -1.7556272 3.8573613 -1.9731418 2.990989 0.7141491 -1.5277286 1.70989 -2.1050014 -2.6379242 -1.8414197 -2.4140816 4.8762918 -1.0068265 2.5780797 -1.8213928 2.2086926 4.5190043 3.0167322 -1.6015152 -7.6621737 -3.0795841 3.554943 -1.5099117 6.539446 1.5070877 0.8847956 3.125746 4.047319 -0.7750081 -6.189691 1.2494845 8.18443 0.81458926 2.3681142 -1.863706 4.172517 6.331386 0.19050232 -3.6643815 0.33878946 5.855628 5.1077194 1.3844216 -1.4444642 3.7202678 -2.5851 -0.76533866 2.8400264 2.0865812 -12.682321 -1.0843272 -0.6519923 -2.4322262 6.349901 -0.29798698 -0.70746195 -5.294775 -0.014870726 1.7729704 -5.3561974 -1.467937 3.2142878 -6.3135176 5.3682356 2.090905 -1.373025 -1.1846845 -1.8036906 -2.137368 3.288926 -3.933545 2.6207345 -1.0956384 2.0199223 0.35273662 2.6639712 2.9474697 1.5683537 -2.6581876 -0.84297353 -0.94173366 2.9002068 -5.1644683 -2.751686 3.246186 1.7370476 -3.1728907 6.184789 2.7332973 -0.36947775 -1.7236925 -3.3518078 1.2830222 2.2008321 -3.7370849 -2.2159243 -1.936586 1.4188739 -4.812377 2.9806235 2.9352295 0.24697754 3.6199603 1.1546636 -2.7222795 4.5922832 1.2108821 1.1972317 5.7355328 2.6433203 3.9814215 6.1946135 0.94290614 1.10934 3.548643 -2.3717985 0.6446853 0.70913935 -8.498787 -2.5484233 -1.4778059 -5.111918 -2.2948303 3.3629158 -6.026092 1.8712145 -4.8602777 -1.2907209 2.8126647 0.5789731 0.026053417 -0.9322323 -1.4417865 1.3729444 0.19274747 4.06056 0.3272159 2.9203467 -6.875074 -4.0532947 -0.76281023 1.5285251 -1.3007896 3.704123 1.1676342 0.52193224 1.7872871 4.300736 0.6425473 2.0064468 2.708712 -2.42445 0.6841956 1.8346854 -4.461274 1.5024639 -1.9793193 0.09759147 -3.1098568 -5.2226734 3.6089578 -5.0205173 1.7068921 -0.52268654 0.5466837 1.8510253 0.5890163 2.5295367 1.3978978 0.37716943 4.168204 3.9030933 -0.7111165 4.683261 1.197423 0.25045303 -3.1919546 -2.1969306 -3.5792637 -2.7536745 2.4820423 3.5137444 -2.5719082 -1.8556556 1.075764 2.983019 -1.1535422 0.36368346 -0.61647904 4.955549 -3.240349 0.46190947 -1.0799198 -0.58646774 1.2141156 1.6956214 -0.16666012	Monosodium urate is monosodium urate (MSU) or uric acid is the aetiological agent of the acute inflammatory condition gout. It is an organic molecular entity and an imidazopyrimidine.
86583390	1.9834661 3.7042599 -1.5936226 -0.42267156 -2.643262 -5.3285246 -3.3921285 0.21995464 -1.8077321 4.7671347 1.7110938 -2.3124838 1.00362 2.5401866 1.9863094 -1.0892069 3.4789891 -0.16044855 -5.081496 4.03709 -2.7566323 -4.863633 -2.1944866 -3.1322923 -1.8142284 0.8848448 1.3419048 5.288682 -0.3670974 -3.6235623 -1.8492914 -1.099242 1.2411795 3.8466265 4.045405 2.2495556 0.40779662 2.7997735 1.2570897 2.8505073 -2.5340648 1.8471606 3.718746 -0.7794975 -0.8396752 0.12886362 1.4230433 -1.5954268 -2.5706317 1.614912 4.596881 -0.2611096 2.4176264 1.063298 1.5157249 2.1146843 -0.7983844 0.079452455 -0.29643512 -0.7152864 2.5851026 -2.6846693 -1.3461882 1.9897181 -2.6617856 1.5168914 0.8174815 2.5471592 0.5017475 -1.4894848 1.8630074 3.9056056 -3.2792327 -1.324186 0.22239216 -3.1783037 -2.562596 2.5484848 1.957045 2.7805405 -1.5489767 -3.2697992 -0.10895878 2.765101 2.5713742 -3.9301794 -0.6415114 -0.8341436 3.3413506 -1.4820603 1.107177 -0.59654933 0.32895207 2.2113354 -1.0984712 0.89072883 -0.3003618 -2.0622885 -3.863272 -2.4144871 1.0747691 -3.374497 -4.2150054 -2.074367 2.8566823 -0.3008502 -2.071962 -1.7485844 -1.401935 2.2650642 -0.82494855 -0.9679145 -1.4512696 -0.46202785 2.2788918 -1.6631031 0.7571037 1.8720645 1.9336101 2.6866825 1.0226103 -1.0374049 -1.2694721 -1.9381636 2.452949 -4.0681696 5.175839 3.2064035 -2.765889 2.8198726 2.8263981 1.8583051 -5.452576 1.9881514 4.7660303 1.8343577 0.97689843 0.10933021 3.9862516 3.296439 -0.47777876 -0.014397584 -0.33972088 3.1477323 3.7138066 -3.3592296 -2.7085633 2.151372 -0.6742519 0.8880693 0.6052987 -2.2659292 -4.0158353 0.5223304 0.73728985 -0.47389308 4.1231055 1.5457872 2.6965833 -2.036492 -4.7242026 1.1340686 -1.2195506 -1.4266839 -0.25240317 -2.979406 5.509201 2.6037972 -3.9827788 -0.69288146 -1.132426 2.1386125 2.6058276 0.7798374 0.83007824 -0.40166026 1.694095 2.506593 -0.54547906 0.723012 2.626353 0.045255005 -4.727217 -0.6573174 1.9485278 -0.85306096 -4.9817877 0.5930639 -0.40552568 0.78758895 4.1475573 2.0358508 2.7055156 -1.1165789 -1.319563 1.4500189 5.3494287 0.75495535 1.1025865 1.1011956 -0.8044814 -2.1382797 0.88341504 2.8907466 0.2134117 0.7451409 2.4949038 -1.6869546 2.1452253 2.2542727 0.33134782 2.5853348 1.084333 -1.638239 4.0108566 -0.4221858 -2.5290012 -2.5299444 1.3371727 -1.6631705 1.389447 0.002490677 -2.57429 1.6170682 -2.603636 -0.47309154 -0.58384395 1.1998982 -0.5944191 0.4559723 1.7733833 2.343904 0.9797536 -1.486716 -0.03107734 0.4448592 1.4533775 -0.9909029 -2.558266 -3.6728492 -1.8665177 -1.324488 -2.7804334 0.8922065 -1.8611871 -2.6639225 -0.2207691 0.822918 -3.4989765 -1.723878 2.7926714 1.8395419 -0.8798293 1.7666717 0.79790676 1.1183938 3.7453606 -1.6297996 0.257988 -1.457198 -2.3228683 -2.315021 -2.3855917 -1.0432252 -4.276452 -1.2368842 2.22654 -1.1418694 1.3606575 0.19473699 -0.9451294 1.1713727 -0.060814545 2.9121037 2.1097977 -0.8893152 -0.4434308 -0.030967608 -1.2936865 -1.5986285 -3.8751388 0.23202437 1.0383234 0.8537814 0.6425906 -2.1504114 -1.551967 0.47396004 1.5601933 1.9430423 1.0291493 -1.48017 3.3956635 -0.5026395 -0.30587506 -3.5132205 2.6959062 -0.99897414 1.5490692 2.8432326	3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid having 1E,4R stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate.
61336	-4.083 7.9542775 -10.553041 -0.4873426 -0.45640984 -8.556818 -14.734354 1.7508708 -10.404144 8.793503 9.980005 -13.730602 3.1043205 13.568646 9.142112 -0.89165074 8.618497 0.16593888 -19.53113 6.6250577 -6.480294 -0.4087972 2.6395895 -7.429326 1.6839894 -3.46164 -4.2292833 10.456842 -6.142562 -11.881009 -6.415618 -0.17338908 4.8940835 4.238777 -3.8321834 6.873547 1.9037658 2.8878071 1.3205962 0.6179759 -4.034971 6.5998464 0.3323892 -5.7209916 -2.5789933 -4.690729 13.763318 -8.394848 -4.4284344 2.790825 9.615464 -0.625329 4.788825 5.162801 -1.866452 -2.0990796 -10.365321 -7.690902 -9.562781 0.6390284 4.429495 0.17427528 -1.3109366 2.8252606 -3.9836602 3.8446393 -1.8423778 5.471542 -5.956547 3.4679952 -0.13341883 2.253084 -6.5179925 1.1451509 -1.433319 -4.481528 -5.7501884 7.6815243 13.881733 17.811779 5.96075 -8.80581 -0.9459143 6.187996 -7.4410663 -2.2384424 4.3823056 -4.1431813 11.351963 -1.7115719 -0.34003174 -10.508175 -3.9464889 2.2323492 3.346149 5.4886627 1.574833 -3.2894492 -11.967007 -0.46660972 -8.1515045 -5.305248 -9.235601 -3.3085976 11.708549 -0.5393873 5.4756055 -10.261169 2.7642717 2.7057874 -7.2965684 -2.5901344 -10.279688 -5.0368004 12.750537 -6.3075056 8.484101 -0.82449126 -0.4814136 10.015661 1.4635727 -4.3198414 -9.11011 -4.231429 17.243126 -8.128653 4.8516464 10.850378 4.7124543 6.7687774 8.199495 -0.6403076 -10.122605 2.4354374 5.674862 1.1417938 -7.320206 -14.458638 -1.2128187 9.4223175 -7.1049356 -1.843424 0.7430628 4.3288083 18.429047 -6.218429 -5.3314705 2.751833 -11.716533 1.1514275 15.591728 -11.4086075 -19.15967 1.006865 -1.3692478 -0.9797448 4.7942224 0.86225635 0.7526916 -11.550031 0.12194042 -1.3463393 -8.776899 -1.983262 10.449627 -2.5091357 17.305853 6.624363 -6.394222 -9.927037 -1.0015954 -1.4746397 10.47407 -0.40384084 7.130822 -4.5060644 8.403967 -0.593015 -11.351971 -0.8813684 13.566172 -0.19689898 -6.922576 -6.4144855 6.8973927 0.67907876 -16.316229 7.3615174 -2.7690778 -1.2080325 17.851826 -3.507849 -0.90306944 -5.9096856 -10.69693 -2.8703456 7.446052 -0.13887224 -1.9573398 -5.0803666 1.5908488 -20.850075 3.0539467 4.146566 4.4716415 4.4249244 3.8936572 -5.534898 15.225144 4.4035482 -5.307074 18.301807 4.5626183 3.0697143 10.114005 4.376616 -3.7410402 8.327028 -2.2521093 -6.5628476 3.4992516 -21.889938 -6.665088 -9.801257 -13.883159 1.2381635 15.288429 -7.397195 4.7394085 -5.994517 5.8818674 17.5892 3.7987452 -2.6606517 -5.5975194 2.2794933 -6.5895004 -0.13790736 2.7513456 -4.5318866 3.5799723 -12.663969 -4.9632125 3.2234402 -5.5557237 -6.253766 9.380877 -0.41188917 -4.9049144 7.934016 1.7785189 10.571274 7.184963 -2.758699 -9.150175 3.5182962 5.034544 -8.324379 2.901487 -11.007814 0.08403583 -5.07743 -13.167432 5.583938 -14.603888 -2.5973394 -6.1220226 3.5532284 0.77156246 8.962588 3.061925 -4.1869955 -0.22716329 19.1934 15.890268 -11.402617 7.672108 14.004229 2.842961 -2.053079 -14.772288 -18.782003 -9.564612 11.52297 9.635792 -7.507378 10.595297 0.44744462 6.8492723 0.07500828 1.1661292 0.6378269 13.59301 -3.554124 4.3351765 -4.059732 3.6692867 4.0093207 3.254462 6.631253	Sudan black B is a member of the class of perimidines that is 2,2-dimethyl-2,3-dihydro-1H-perimidine carring a [4-(phenyldiazenyl)naphthalen-1-yl]diazenyl substituent at position 6. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections and for staining of protein bound lipids in paraffin sections. It has a role as a histological dye. It is a member of azobenzenes, a bis(azo) compound and a member of perimidines.
71581144	1.9336177 7.5685716 2.7288408 -13.746181 1.0165577 -11.759537 -4.0111027 8.733588 -8.738213 4.3780785 8.743754 -17.209349 -0.6888511 -3.622798 -3.6860778 -5.4914646 -4.8493567 4.471738 -16.320795 0.92323184 -13.109138 -8.545141 -1.7124217 -20.896755 -5.058173 11.920665 3.216822 12.659808 -8.893788 -9.892834 3.4864714 -8.939081 -3.2506506 10.51504 11.743913 10.618216 -8.853843 19.729305 -6.7489624 12.561204 -4.3401594 -14.0487585 -2.1113293 -3.7745476 -16.401798 -0.83055574 -3.838766 7.0781393 -1.3603377 13.7593975 11.477241 6.126237 8.422365 8.510703 8.7346735 -9.703752 5.977917 0.6440572 0.07369965 -5.8173404 -3.8320358 -18.802868 7.3136725 20.010693 6.840596 1.6927482 2.3271306 -1.020287 1.2933824 -2.35944 -0.9022817 0.9312229 -9.027532 8.136685 -5.668894 0.49079132 -3.260402 8.189606 2.6452963 4.564148 -13.010235 -3.214067 0.47432798 11.165217 5.488578 -4.5536227 8.03158 6.320542 21.501453 -6.837051 2.5869727 6.323161 6.0257554 -1.5900733 2.7503638 2.5255544 0.12820554 1.8971645 4.1630955 12.626282 9.285791 7.724848 -8.649108 -3.8553886 -9.936726 4.4502563 -1.9821107 7.4382386 3.999329 13.376559 -9.066198 3.8448339 -13.059187 -2.2805758 3.7475028 -4.1994123 -3.1221595 8.030737 9.7314205 16.285059 16.52546 8.5829115 -13.602579 0.28321782 4.903436 -20.69169 12.396736 19.781027 -0.1973398 7.387686 19.687628 -7.462831 -8.658011 7.9374366 11.530171 -5.7226124 4.092111 3.6037383 23.81376 -3.1649184 -12.102994 0.1695377 1.6252846 9.817245 18.52043 -25.002453 -7.1304064 15.349968 -12.633661 1.903418 4.343604 -1.1197193 -12.929208 7.1280947 -5.9056005 3.859243 9.846752 15.971773 21.64638 -1.3813998 -14.435014 2.6669295 -8.850314 -13.285499 10.595606 2.3194883 12.804555 10.9887085 -6.52395 10.705296 3.627861 16.903257 -1.6538004 -0.14432494 -5.755479 -2.7832139 23.14033 13.590296 -22.382792 -25.68026 2.1305158 1.0584171 -8.867445 4.811951 12.010447 6.975257 -2.1860323 1.5838866 10.543791 16.405039 5.431882 19.903353 -5.028277 -3.2409124 0.041645974 2.4449677 1.7146556 11.082232 7.167476 1.2017705 -8.611566 -0.4424873 6.2647347 6.516536 4.1041174 -11.814873 1.0388182 1.1914145 2.3420222 1.5406294 -1.8796297 -3.0591385 5.455925 -11.438471 -1.8711004 1.7859199 -12.142295 -0.94095165 13.297586 -6.683758 -5.4555454 7.892275 -6.240525 7.6336126 -27.717115 2.4023101 -8.490382 2.7510638 -12.557206 14.640114 0.06077762 3.743021 -10.077184 -6.1723995 4.438551 -2.3010778 15.441317 1.4161245 -7.5945597 1.0155808 -1.9449669 -3.7929132 6.328463 -4.4175234 9.811717 6.0172005 1.2557534 -5.191812 -7.525192 10.873605 10.546604 0.44889593 -1.3512031 7.107545 0.92293066 -5.8194966 9.32851 -10.799474 -9.185564 -2.4723349 3.4400628 -8.894568 -1.4099898 -5.4028716 8.316882 1.692641 3.0015447 -7.4794464 13.5323305 -6.7758055 -5.3152504 -7.4476595 -2.1407356 2.8052034 6.6156397 16.20821 -5.699754 -5.9457455 9.8466835 -5.710178 -9.124277 -0.5331457 -4.0003395 -0.5954058 17.369778 5.068497 -0.46891952 0.9481735 11.714641 8.608122 13.708837 3.6293278 12.391305 -5.693029 2.1447916 -15.617941 5.445975 -0.3205269 7.6185703 8.39439	N-(2-hydroxyoctadecanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
5461021	3.4054112 2.8855946 2.095075 -8.213772 2.2721925 -4.668527 -2.4424992 7.170683 -6.43973 3.648659 5.5269585 -9.372647 1.1401204 -4.8169947 -3.1443508 -5.530762 -2.963924 6.3003387 -8.447267 -1.8423048 -6.705402 -4.0438514 0.007792592 -15.429553 -1.8210647 9.905164 0.73260945 8.628898 -6.3749065 -5.721794 0.35148337 -6.4739833 -0.21164025 6.49562 6.475737 6.0328517 -6.3225102 16.646954 -2.7105684 9.805679 -3.3193176 -11.30936 0.094240084 -1.6881288 -11.029419 -0.1393024 -3.562479 3.2105238 -0.9151481 6.5915294 8.061345 4.1478076 6.746445 7.213284 5.2198434 -8.4077 2.5340729 -2.8093257 1.0365685 -2.7430959 -2.1184685 -12.009641 0.29480112 13.430652 8.002331 0.31850186 -1.6661724 -1.7903825 3.6699445 -2.9115367 -0.3040372 -2.9748156 -4.695097 6.3251495 -2.926369 -0.035199277 0.10706493 5.3571815 0.64890045 0.7766489 -7.5032187 -3.2547295 0.3319837 7.320006 2.4165564 -0.05659928 3.3410075 4.0721025 11.733275 -6.117602 2.8471496 9.089217 5.991402 -1.5602181 0.6298455 -1.4950095 1.6337367 -0.4502099 6.1613665 9.165352 6.176074 5.2972236 -5.364602 -0.5465847 -11.074666 6.6735187 2.725326 1.5160124 4.7018313 10.133004 -4.936984 8.006702 -8.703684 -1.5508357 1.7280298 -1.2403619 -0.052036703 3.3447511 6.8446326 10.662196 13.658745 4.0703664 -8.546173 -1.131658 3.3340907 -15.503841 6.6317453 10.990169 2.6819603 5.923995 13.061486 -9.219687 -3.8776608 4.0004864 6.6323814 -2.5281427 6.5084987 3.1960793 14.922967 -1.8451643 -7.8504343 1.8757874 0.47730875 5.9762897 12.138661 -16.317345 -5.977179 12.18947 -8.175636 1.8966985 3.725477 -0.07408047 -7.050968 2.566405 -6.7208667 4.297861 6.9188166 11.2733755 15.651574 0.2943966 -11.102117 2.8168097 -6.568712 -8.738874 8.694617 0.8581157 5.4164653 10.958211 -4.963413 8.707885 4.433258 9.182235 -1.981843 1.1872627 -2.5014257 -1.1456661 14.435738 5.1704845 -13.700394 -15.356709 2.4382658 1.8670603 -4.8499165 1.7637837 8.123899 4.9215803 -2.935677 1.1368722 6.0266485 11.191592 3.1395006 14.431815 -4.4041724 -0.16072713 -2.483836 1.7599043 0.34953776 8.498539 6.236915 1.2808784 -9.136522 -1.3802873 3.9867606 4.6228685 1.3237445 -10.025606 1.4202706 0.90959257 -0.08822697 0.8632643 -5.620031 -1.3249011 6.3388476 -10.870538 1.2595023 -2.450666 -9.478921 -2.6852622 9.259156 -3.8514397 -3.8264787 6.2031903 -6.2997046 5.2791724 -20.76154 2.1961179 -4.6291428 -0.2524261 -8.365155 8.473332 -1.1270648 1.9343338 -7.223219 -4.9067163 0.78856 0.86559993 13.11768 0.4128412 -3.7282348 2.7217588 -0.5271759 -4.2991714 3.4902298 -2.8140495 3.7952642 3.776377 3.9759026 -2.3173764 -4.758114 8.015347 7.0091343 -1.7008129 -2.1184783 2.6642096 1.1842132 -3.0004716 6.7492375 -8.742921 -8.144075 -6.0411496 1.975308 -6.63779 -0.12298986 -5.066462 5.9353695 0.018844903 -0.0381763 -8.894284 8.854593 -3.3501787 -6.995389 -4.3325067 3.2826498 4.0700383 -0.42117172 11.705379 -4.1693535 -4.9474044 7.3363676 -5.648875 -6.435466 -2.0622847 -3.9194002 -4.3876677 9.58152 4.5539784 2.3707294 -0.4888461 6.809501 6.2193513 10.763093 3.5541272 6.0450945 0.5225312 3.7191734 -8.364769 6.9966807 -0.7503489 5.8764105 6.239122	Tetracosanoate is a straight-chain saturated fatty acid anion that is the conjugate base of tetracosanoic acid (lignoceric acid), formed by deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 24:0 and a 2-saturated fatty acid anion. It is a conjugate base of a tetracosanoic acid.
70697766	3.2350724 22.307325 3.630476 -7.1178637 -7.8390126 -47.628387 -9.413028 -1.9647385 24.982246 18.292084 11.215943 -19.500637 -17.79206 32.444153 15.122606 -2.2573078 23.271057 -17.042404 -61.364403 31.223713 -18.811853 -38.607555 -29.285955 -13.867183 -31.349072 3.9290955 2.1767325 36.987103 0.9186849 -17.77019 9.242478 -4.167867 4.8441157 25.886686 46.162865 0.53034675 -10.908145 26.583696 -5.730096 -0.5006913 -29.416445 14.346586 8.603238 -4.195299 -5.0343413 -10.135945 6.3916764 6.262499 -4.9095435 47.59376 25.244703 -16.044289 25.639566 2.5168 31.40419 9.458038 -8.632612 21.599691 -12.974759 -3.834654 11.666195 -25.155958 -5.661177 31.759005 -15.644623 -6.986348 12.927806 11.38386 4.093162 -16.937508 -5.5351205 14.343 -24.884277 11.073089 5.5265326 -18.124393 -41.497128 38.426636 6.9702873 17.412214 -22.17254 -17.297329 -8.652906 14.859546 11.70652 -15.902041 17.690367 -1.8342587 36.56453 -15.378339 -0.6291319 -6.2982125 -3.6545677 7.716137 -6.4737744 -1.1589441 15.680607 5.184708 -5.357003 -10.935189 17.188532 -16.10231 -35.754375 -4.2926545 25.303616 14.960924 -10.3888645 -16.336002 -2.8834088 19.89999 -22.743076 9.2775955 8.068142 -3.5990727 40.709625 -22.699654 -7.217716 11.614599 26.359562 22.764595 22.61777 9.819693 -26.171936 -10.212909 22.797375 -57.518578 43.974625 24.706242 -30.256853 23.756086 6.935514 7.1529703 -38.16695 32.79031 51.64469 15.595344 14.701808 -2.2933795 37.100822 36.7318 -23.590057 0.21138074 2.7472544 11.68907 44.6786 -27.706432 -21.327103 34.712982 -30.595995 7.0535045 16.065804 3.9967709 -29.39631 9.88553 3.831685 13.662022 42.117397 24.604553 44.895527 -16.359312 -46.253345 2.98979 -22.083286 -8.238058 1.339016 -8.6123295 66.80159 22.048845 -30.907969 -5.46172 17.911848 28.955286 16.128374 -1.8735925 -7.244927 -3.3303528 25.602928 34.45321 -14.859273 -4.0716524 -18.734074 10.165299 -32.421745 -1.0078632 11.810872 -6.6026797 0.0589986 -12.320836 7.945687 3.4377503 20.510952 17.988886 11.046075 4.7192936 4.166618 13.4783945 14.385807 2.1666908 6.7060447 8.537924 4.684922 -3.331592 19.365965 37.098396 17.731028 4.9084806 0.02470402 2.11106 4.4617524 25.481487 3.759913 -8.796314 -23.00939 -17.53633 -6.238509 20.800493 -1.7064493 -1.9601519 9.395182 -10.7036085 3.6951923 -12.2665615 -10.06598 18.059744 -12.563007 -25.328426 -18.514719 8.909466 9.480384 12.253868 6.2531023 10.863772 8.897257 -1.6685699 -0.77465093 8.450622 24.954794 0.57803655 -26.983767 -20.60753 -13.321947 -3.6589592 -4.7275677 0.472103 12.198469 0.9615129 2.7538567 -7.134548 -9.163924 -10.775709 8.664904 9.286999 -12.424278 11.681259 9.242696 22.596876 5.0526986 -34.03712 -8.395509 9.609154 -21.631392 -11.599736 -2.292349 -1.077451 -3.4627366 -12.887903 10.7023535 5.889134 21.83981 -3.6143038 1.9802365 -4.898794 -2.5764313 13.883463 43.77287 20.117306 -0.83501446 -12.419796 10.419707 4.462445 -14.652006 -14.666263 -2.7077625 8.6280155 21.960249 -26.87729 -20.133575 -12.273617 33.638096 9.543684 12.975598 -10.367064 52.591125 -6.340226 4.244112 -42.74953 -3.7614121 -13.490732 17.661324 17.086275	3beta-[(O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4-dimethoxybenzoic acid.
135476772	0.821928 4.0594873 -0.5091926 -1.308373 -3.5504014 -6.2248507 -1.747798 1.6465259 -3.3958225 3.667686 3.7941432 -3.2224665 2.7986822 -0.26216432 0.85768056 -2.3743658 3.6200888 0.41487008 -6.5850577 3.2157605 -0.6707455 -4.270566 -1.1314937 -5.264237 -3.534992 -0.008444443 3.406639 5.365692 -2.6034708 -4.861694 -2.5448773 -0.8339608 0.81385475 4.10711 4.779682 5.019306 0.66562474 2.2220619 2.3770134 4.6619544 -1.5507079 1.2690841 0.2534587 -0.65915734 -2.644294 2.8129094 0.40907162 -0.4063273 -2.5059154 0.28715312 4.2850056 1.5179737 0.3848546 2.6037943 1.1838771 1.5849832 -2.051154 0.7176951 0.97089666 -1.6426522 1.4889011 -1.982281 0.014423102 3.0566463 -3.8393805 3.1373088 2.6898792 1.7431171 2.6067274 -1.9988824 4.955644 3.5359101 -4.3090105 -0.903823 -2.5231695 -2.1991918 -4.987063 1.7033683 1.5202237 3.95711 -2.7029116 -3.1908154 -0.7918263 3.7271001 2.1758657 -3.1322606 -4.369042 0.25785768 1.4444394 0.09842098 0.26677388 0.1205996 1.9186646 3.335333 -1.1202812 0.10150435 0.6182535 -3.4255369 -3.4871483 -0.7359603 2.833768 -1.8594542 -3.8329453 -3.014887 -1.0462584 0.46892515 -2.9066298 0.32392326 0.5522356 1.7289562 -0.107212156 -1.0250998 -4.55671 -2.996571 0.1923537 -1.2088274 -0.28442985 4.8801994 1.110169 4.1528077 1.7214841 -1.2124848 1.5120102 -1.7504566 1.1180724 -3.3047562 5.1626315 4.173702 -3.1253874 1.3330926 1.5114981 0.25527227 -4.898385 2.5017462 3.651903 0.18276373 -0.4424603 -1.1922683 7.7168784 2.1954489 0.07074693 0.3390878 -0.24874626 3.2900195 4.6520123 -7.1723104 -3.5431802 2.8840914 -0.4464832 0.0716981 -0.7589519 -1.3687961 -3.593357 0.71655685 2.9934578 0.08726319 3.6356673 2.1871362 4.4130054 -1.0327214 -5.9441695 3.3593721 1.5583242 -1.6631329 1.0865297 -2.55188 5.8910184 4.8871512 -3.078933 -0.46149513 -0.82170117 4.1786413 1.8089919 0.9906518 -0.79010886 0.6544347 5.6084566 3.1284642 -1.6704451 -2.187893 3.2412663 -3.357876 -6.2133546 -0.11461643 1.3898079 0.41335303 -4.9585695 -0.30406335 0.105221055 0.08195599 4.19296 3.4866948 3.665893 -1.4761833 0.056676954 2.746642 5.8870854 -0.17857864 1.9348199 0.07759993 -2.7338743 0.6689538 0.26698786 2.4349983 -1.386439 -1.3879747 3.2954245 -1.2161515 3.9547372 1.0760634 0.5040511 2.6689074 2.754974 -2.0262942 5.565236 -2.3045654 -1.7243673 -3.4303353 3.9785936 0.03260321 -0.31353635 4.5168033 -4.199977 2.70003 -3.8314283 2.3543756 -1.7355257 2.9870658 -1.2011127 1.9619688 0.7981869 2.6849732 -1.5455061 -0.9516457 0.10829287 -0.99815655 0.03875667 -2.648087 -4.6176534 -3.3604462 -1.1815877 0.47505295 -1.3737754 -0.28079742 -0.1602786 -1.6391594 -1.9727707 0.6799256 -3.0019581 0.8416232 4.080729 1.5887619 -0.8908696 1.6802454 -0.47612315 -1.5595574 3.4326446 -1.045842 0.062999785 -2.1432562 0.10775153 -4.974201 -1.2760134 -2.6169412 -2.748594 1.5485277 5.2903004 0.43642145 1.7911937 -1.944381 -1.998439 0.6812475 1.9617169 3.5073442 -0.20651343 1.6482282 -1.6002704 0.85539687 -0.93442786 -0.47559083 -5.1311655 3.3971097 0.57437813 -0.60037494 0.23555046 -0.447887 1.1094031 0.12528265 1.7488431 2.2208495 4.2055864 -1.4964522 0.88987863 -0.879946 -1.2182367 -1.1746036 -0.007197872 0.06963611 4.862782 2.4751387	2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid is a carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 3-position. It is a conjugate acid of a 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate.
227674	6.8464794 5.036671 -2.243995 -2.0473504 -3.7125635 -5.8628106 -6.0824184 -0.38283542 1.4161551 8.82474 7.306909 -4.944072 -1.394683 8.672399 2.147797 -0.27678376 11.120639 -1.1504178 -8.892944 5.9248953 -6.1152415 -8.760221 -7.1264443 0.25522068 -7.0512886 0.78150684 0.34762725 14.122561 -0.40780115 -6.262269 1.048435 1.0544741 -2.183944 5.6984797 9.655992 -0.7151244 -1.262313 5.8635945 -3.3778439 -0.4123128 -4.725531 4.0699053 10.904495 -2.755561 -0.6291224 -3.4802368 2.9292576 -2.2316506 -2.5586019 5.862377 7.15515 -4.0550447 5.525491 -0.48440972 1.6559207 6.6480184 0.20467606 4.135604 -3.0468044 0.065253556 7.290001 -6.2758594 -3.3793147 9.153724 -3.5345345 -1.8001002 2.8106072 3.7581 3.5092013 -2.5119119 -5.8600135 2.090639 -5.4439397 0.43884596 4.9239078 -5.4527826 -3.1161253 9.212121 3.8389554 5.094356 -2.978019 -2.233933 -1.6076838 8.110382 2.7775753 -7.684328 3.8519058 -3.8060794 11.399933 -5.7048373 5.3706355 -1.1675524 -2.8208714 2.349475 -2.689392 4.9966545 -0.9327162 0.3715508 -3.623512 -3.0742083 -0.76107615 -9.313855 -8.482897 0.37642184 5.314318 4.251495 -5.764149 -10.390471 -6.3225307 9.131152 -8.813663 1.3120064 4.1826315 0.48706126 7.112246 -4.027337 0.4697539 0.095638394 5.2174377 6.414386 3.2908936 1.741523 -3.5081596 -3.3113627 8.522104 -11.168683 9.955626 4.750157 -3.4411466 9.49699 5.3242426 1.519629 -9.06868 3.4194543 8.601945 3.4971752 6.0974555 4.2453284 6.402536 8.119786 -4.894725 0.21983628 -0.6411772 3.9113188 1.5980899 -4.453864 -5.472448 4.93015 -3.7100325 0.35953414 -2.5761402 -2.0883067 -5.8577137 1.3586411 3.2410562 -1.8070829 5.2448645 3.9292557 6.5407243 -3.7625122 -7.745567 1.4521645 -7.1518517 -4.2304482 -9.063987 -3.054866 9.703444 3.0940573 -7.739268 -2.1014767 0.43399194 5.314489 1.7079358 2.1588132 -1.8432821 -2.8108351 0.66171277 7.763503 -2.7425687 2.902428 -0.44305572 6.441143 -7.9290967 -0.7399644 5.288072 -0.23153895 -4.3828745 1.1314547 2.3273633 3.19668 7.003964 6.3811846 4.6224103 -5.168798 2.496276 1.0186938 8.09123 1.6230291 1.6185476 4.0407 1.8053377 -1.8567812 4.5470304 6.5466743 4.604114 6.498446 3.7278805 0.055568174 1.5412577 6.706855 -1.8517351 -0.53056264 -3.1536112 -6.4350305 3.1676106 2.561521 -0.44298205 -5.1665897 -1.5700362 0.80775756 4.858399 -5.263117 -4.376115 0.48282102 0.48555624 -5.186046 -2.5412676 1.0557245 0.4408992 4.972926 0.9820769 0.8273596 4.507172 -2.715749 0.96667874 4.6018476 4.3135858 0.6859193 -1.5374821 -8.5044565 -4.6968174 -1.1288013 -3.4312263 2.4864988 -5.865557 -2.4297998 -0.07730159 4.589145 -3.2238998 -4.977934 2.5423608 1.4709927 -2.3173432 1.3377682 -0.14100309 6.4998884 5.1267524 -3.0787084 1.4960449 0.7156354 -4.9388328 1.4990153 -4.7339373 -0.5959649 -5.30366 -4.7203517 -0.049442057 -3.493196 4.972099 -0.44845566 -1.1557727 -2.2066593 -3.9014254 6.2536635 7.5373707 -2.2886047 -2.2397766 -2.2895422 -0.7401873 -7.043651 -9.135276 -4.6807647 0.18200514 3.155708 0.6703744 -5.899066 -8.773844 -2.436047 8.658281 3.9153757 2.4021494 -1.50969 12.110992 0.21693116 -2.5448768 -9.440374 3.2363737 -3.6523528 0.71955174 6.427249	17beta-hydroxy-5alpha-androst-1-en-3-one propionate is an androstanoid that is (5alpha)-androst-1-en-17beta-yl propanoate substituted by an oxo group at position 3. It is a steroid ester, a 3-oxo-Delta(1) steroid and an androstanoid. It derives from a hydride of a 5alpha-androstane.
22212495	5.2070656 4.762976 -3.2908883 -4.29409 -6.084874 -4.899095 -5.657934 -1.263052 0.47702023 9.277022 7.1281247 -7.766737 -0.98271316 12.889057 3.1146736 0.86036396 9.5125065 -3.1378155 -10.296152 3.6725473 -7.024292 -9.471039 -9.174523 -2.9274724 -9.313965 2.134469 0.97156763 19.383749 -0.7027832 -6.288315 2.0440528 2.0875654 -2.1284828 5.372812 13.757007 1.0524879 -1.917722 3.966697 -5.351209 0.042252876 -4.2075396 0.82215214 10.64514 -3.5979657 -2.7257621 -3.5101404 3.8423247 -1.2773471 -1.3517232 7.1403694 6.5763397 -4.587701 5.9824967 0.7900046 3.4815853 5.5743833 0.6240599 6.306307 -0.9984599 -1.6507106 5.768986 -8.344917 -2.2657628 11.627876 -3.8980675 -0.34639835 3.9137454 3.1871789 3.9248633 -4.461941 -3.6062448 2.9699216 -8.523214 -1.5572026 4.5147967 -5.037737 -3.5923193 11.936754 5.5718513 2.8111145 -5.3057895 -1.134991 -1.7879679 8.231392 4.855736 -6.9895926 5.0224476 -6.314265 14.959506 -5.5656004 3.1127667 -2.4359329 -1.2686161 1.2142776 -2.6931503 5.8949614 -0.36296406 2.5759063 -2.4829416 -2.396484 2.739003 -10.108534 -9.028587 0.12878305 4.4749184 5.457319 -8.201004 -6.819988 -3.957705 8.129852 -8.863429 2.9327784 0.6569709 -1.168967 6.136107 -7.223584 -2.1256504 0.7657486 7.480804 10.383835 4.2794003 4.1436453 -0.64310586 -1.1312377 7.1703205 -14.313676 11.453408 6.492535 -5.9733343 9.385068 5.423664 1.499254 -13.081284 3.2415714 10.4002695 2.3733442 4.163452 5.205455 12.906649 9.656486 -8.942599 0.82865316 -0.6175598 6.70333 0.5877174 -9.60831 -6.645193 5.7938695 -7.5368147 0.025570903 -6.3911552 -2.762466 -10.537338 5.6853933 5.83401 -4.375747 6.4071674 6.282854 9.629116 -5.345071 -8.345108 3.1714432 -6.5292187 -6.613075 -10.58027 -1.7835004 7.131932 4.05626 -5.0033317 -1.6268606 0.38140413 7.833914 0.19832212 3.5394795 -5.367976 -4.663246 1.3362527 10.952003 -4.40647 0.04309915 -2.2827933 5.973709 -8.433747 -0.90913665 6.4223366 0.6985098 -2.8161387 0.9767585 2.418516 3.774552 6.745659 9.328724 7.0237327 -7.5435557 3.1089437 1.871562 8.237941 0.5459728 3.2121193 5.203282 4.377525 1.4872084 7.3042927 8.672409 3.916519 5.1728096 4.0607877 -2.6285853 1.2473509 5.096139 -0.8919255 -1.6096178 -5.3821006 -7.3681984 2.3326302 3.035047 2.966611 -4.207464 0.057477742 1.1083498 5.179727 -3.835757 -5.174117 1.7094405 -1.6156056 -5.830936 -4.313313 1.4539096 -0.5918219 5.8155055 0.40865213 -1.0792683 4.443987 -3.0826175 4.0231953 2.5830495 4.1188045 -0.4461537 -1.528169 -10.314132 -7.2251363 -0.34915617 -4.0523562 2.024534 -5.4927363 1.5759294 -0.4094666 5.29269 -3.5497334 -3.8167193 3.6917558 1.4838171 -1.3811688 3.8439562 -0.15172893 6.5868144 6.1027184 -4.3489866 0.6133951 2.1030056 -8.049575 0.3464539 -6.296645 1.0637242 -5.727658 -0.8424394 2.9299269 -0.6746564 7.129429 -0.10248183 -2.1921148 -4.03104 -3.5831258 8.237977 7.1546006 -0.99400383 -1.6841514 -0.5183437 -1.0418642 -6.9412313 -13.135763 -0.61936873 -0.95779103 1.2408416 2.2631974 -8.558027 -11.351215 -2.3410056 12.220175 5.499321 4.1107717 -0.8153878 13.014404 0.21341643 -4.852919 -14.47052 0.74006784 -2.5124385 0.48910373 6.0946984	4alpha-methylzymosterol is a 3beta-sterol that is zymosterol substituted by a 4alpha-methyl group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol and a cholestanoid. It derives from a zymosterol.
164657	-0.10359013 0.19471727 0.18842378 0.15381598 -3.2041197 -2.4730263 0.94843906 2.021753 -1.1347959 4.6190953 1.4885138 -0.91299427 1.1861882 0.8334459 0.43943453 -0.9919851 5.2947874 0.015204459 -4.529233 1.233672 -1.9984018 -2.3875623 0.1169309 -3.938266 -2.8561518 0.44082937 1.7348624 5.235307 -2.0939353 -2.101036 -1.6770302 -0.47476786 1.0723238 3.9597085 2.6908853 3.7633848 1.7919805 2.6260493 -0.34454465 3.7279298 -0.948486 -0.7628943 0.72093505 -0.8969781 -2.8855753 1.3603486 2.4404194 -0.50552255 -1.2563014 1.7589319 1.960582 0.88735 3.0454953 0.9386113 1.6296494 2.5662885 -0.55981493 -0.22185999 -0.017382681 -1.6685001 1.6914549 -3.5707707 1.6232467 3.5081248 -0.83227485 -0.15614298 1.5522228 1.1682237 2.0009518 -1.7292458 1.0411038 2.3038611 -2.8233745 1.9091114 0.057533413 -0.009648547 -1.6396102 1.0407056 1.2650529 0.7320643 -1.3514143 -0.9557376 1.2089435 1.8791018 1.1436727 -1.3285654 0.3023139 1.7061238 1.6475341 -0.67257786 -0.6637659 1.108666 1.6636945 1.4615635 -0.6026382 0.5587636 0.62407154 0.23399404 0.5094459 -0.08472861 1.3899608 0.7501663 -0.4575044 -0.94537747 -1.5145798 0.15592295 -2.0904322 2.0870993 1.9284194 2.7787414 -2.4846263 -1.1019033 -4.276193 -2.750997 -1.3229959 0.24398845 -0.3658682 1.8463461 0.3717744 2.2416096 1.0549924 0.8731948 -0.51370037 -1.8075715 -0.34668344 -3.2799578 2.7394538 2.6163697 -1.50764 3.1208904 2.1510322 -1.0913109 -2.8204284 1.003996 1.6194147 0.06273086 0.87866795 1.333188 5.3831763 1.1003066 -2.7803495 -0.4261965 0.7314174 3.3124552 3.630132 -5.1204014 -2.0664241 3.0176516 -2.4747994 0.83673155 0.717579 -2.679216 -4.1956315 1.5203689 -0.5246619 1.22183 1.2146299 2.102845 4.521474 -0.6954154 -3.331619 2.4041767 -1.4188683 -1.9977041 -0.70129424 -0.21420625 4.0282626 3.7506905 -2.4190922 -0.21105084 1.4384297 3.5929196 0.9952065 1.1125338 0.33250946 -1.3639996 4.727071 3.1965346 -2.1723204 -0.734581 2.4903698 -2.279105 -2.5483549 1.0631114 1.5173384 -0.08762903 -2.0650148 0.5455855 0.22225258 0.61874723 2.8723025 2.2864048 1.85031 -0.6092527 1.3838924 3.5649073 2.4114256 -0.23652638 0.9957412 0.539247 -2.8534348 -0.9953989 1.7370888 1.7594986 -1.4930873 -0.33414087 0.64741325 -0.09786582 1.652152 0.45483464 1.8384377 1.7138907 1.1278753 -1.6134082 1.7694405 -0.43440977 -2.0011585 -0.5322926 3.0073018 -0.06785657 -0.28943118 1.3768467 -1.8647897 2.2967656 -3.7848597 -0.7323599 -1.4550706 2.622109 -0.64658463 0.25869048 1.5859348 1.2037792 -0.77968025 -0.22057842 -0.27721125 0.48570302 2.2885942 -1.236655 -2.1898153 -2.010862 -0.3523554 1.0080146 0.1764015 -0.79481465 0.9783475 0.30155724 -0.5193212 -0.013739333 -2.4941354 0.7664805 3.0469747 2.6064558 0.29349226 1.9666388 -1.001492 -1.3163551 2.1989565 -1.9719778 -1.0234892 0.57751966 0.21278164 -0.5809418 -1.0824059 -2.2362752 -0.65331626 -0.07442773 2.993849 -1.1671143 2.5950248 -0.34319878 -1.1946493 0.007887483 1.332099 1.8007303 1.8259574 0.69368654 -2.229752 0.009224176 -0.7849709 -1.2422484 -4.419765 0.71388906 -2.5677097 -1.0688391 1.914984 -1.5844762 -0.45639718 -1.2494277 3.4293141 2.5081522 3.4660316 -1.0013423 3.3869498 -1.6295738 -1.1362809 -2.7996545 0.18437174 2.5426137 3.5884235 0.9870931	Mevaldic acid is a 5-oxo monocarboxylic acid and a 3-hydroxy monocarboxylic acid. It derives from a valeric acid. It is a conjugate acid of a mevaldate.
9829523	-1.9994624 12.610237 -7.091011 -2.2545557 -2.1573164 -9.945806 -13.289526 5.061936 -4.299041 5.1319547 9.350533 -9.179074 -2.4255502 17.960594 7.1880302 -3.1381543 11.996411 2.4561024 -20.91558 9.4943695 -7.8152018 -4.74837 -3.2153656 -6.893962 -1.8431456 -1.5977703 -2.464099 13.502487 -1.9320743 -11.065116 -1.9355475 -1.1769493 4.760075 7.5246077 5.177782 3.6791043 2.856376 4.6989737 -3.0512888 -2.5501657 -3.854576 8.080423 4.0181427 -8.459459 -3.060474 -3.636593 11.589573 -6.0102997 -0.5392025 3.5830617 11.952282 -5.638977 7.8193893 5.3732557 -3.2433715 -0.5747188 -7.4750924 -9.4823675 -12.732594 -1.5301241 1.8224531 0.80814165 -0.8413614 9.74063 -6.8542185 2.227217 -1.0673239 4.65562 -1.4205327 2.218167 -3.1087072 4.225906 -7.6092095 0.82010806 -0.94884104 -3.8620403 -6.858862 12.715012 12.472077 15.553266 1.03391 -6.6742024 2.294414 4.647847 -4.3846636 -4.0655856 5.729924 -5.9836354 14.031375 -5.265682 -0.9168601 -8.073458 -1.4577527 1.8713927 -1.1250235 7.56157 -1.467797 -0.54674083 -7.6220207 -2.5238378 -5.0850544 -10.621318 -11.452353 -2.809093 10.587688 2.8745906 2.9266639 -10.618844 -1.997327 4.352589 -4.9130635 -5.914406 -6.81748 -5.0335245 16.508993 -9.628177 5.4266806 3.018903 5.1878796 10.777446 4.0307136 -1.7647135 -12.167824 -1.0151577 16.546356 -15.308832 13.457943 9.327275 -1.0315439 7.6144075 10.931327 2.2850852 -18.575453 9.128906 17.58138 5.5474105 -1.0545655 -9.082492 0.9120337 14.57244 -5.099963 -3.245743 -1.2796514 7.842744 16.54287 -5.7574606 -3.4450421 6.1436234 -11.758556 1.7256199 14.838182 -6.7780175 -25.626715 3.739519 -2.4896798 -3.416353 9.789239 1.1056738 2.9025123 -14.609899 -6.3347573 -1.5724444 -13.091481 -4.624551 6.027039 -8.3047695 22.362085 9.340933 -9.757203 -7.600842 -1.2368987 -1.9904315 12.476315 -1.8200226 5.267858 -6.8311396 5.6568832 4.11394 -7.8414283 2.8944745 11.234802 -0.7691372 -8.88891 -2.0906377 7.6422105 -4.389036 -11.424185 7.5692053 -2.2013867 -0.6809172 12.936829 -3.3028176 -0.15744978 -3.7420733 -7.7489347 -2.9951782 6.4216805 -3.4877005 -2.9429457 1.4268367 6.26792 -14.93681 2.6069505 6.6194134 4.070161 5.2248435 4.512637 -5.059816 11.168984 6.1166353 -0.37840933 12.677673 0.67400503 2.2776606 9.622868 3.2952266 -0.20789051 6.473449 -4.4407816 -4.8360157 4.573245 -19.288443 -8.646373 -6.904147 -12.197349 -2.6275666 9.671228 -6.9827385 4.059247 -5.0232716 4.827298 12.5877 4.6114244 -0.7872723 -4.9486475 -0.17582835 -3.363109 0.83200943 1.6421809 -5.188099 0.77542424 -12.197559 -9.672053 0.70535314 -2.7463815 -5.3185787 6.947033 3.0697246 -7.8804917 2.1821527 6.702576 8.284998 8.317692 -0.65987325 -7.047574 3.1997895 6.4187794 -10.912895 2.4287524 -9.9633045 -3.6660376 -3.8100114 -12.4294405 6.136756 -12.673077 -1.6372833 -4.8040648 0.4917805 2.8168707 9.651471 7.0872025 -5.927207 2.022591 15.482469 20.52107 -6.8795433 6.1926165 7.4458923 -1.7233341 -3.8201118 -15.84939 -14.776732 -10.893057 12.438344 4.825391 -8.40125 4.489594 -2.2939856 9.27086 0.009524062 1.5125087 -0.59274334 18.734837 -6.366387 2.6935337 -9.487792 2.9360394 1.575468 3.8179371 8.060451	Midostaurin is an organic heterooctacyclic compound that is the N-benzoyl derivative of staurosporine. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor and an antineoplastic agent. It is an indolocarbazole, an organic heterooctacyclic compound, a member of benzamides and a gamma-lactam. It derives from a staurosporine.
86289688	1.1845708 3.3407476 0.7605878 -4.3566165 -1.4299375 -8.589748 -1.7081977 2.2097178 0.6307866 3.3681908 3.7279656 -5.4121985 -1.7615252 3.4984334 1.0593536 -0.13583913 3.0007057 -0.6997264 -13.942978 4.8034735 -5.2095966 -8.039312 -3.10298 -7.885343 -5.65144 3.5482974 1.4247957 10.342752 -1.8874385 -4.7397246 1.4559152 -2.6490586 -0.18457957 6.3082857 11.881796 3.5935678 -2.9463317 8.132452 -2.0924041 2.5016215 -4.344509 -1.8756332 -0.50607866 -1.5407811 -4.8968883 -0.38520685 -0.34353566 1.6868484 0.08568553 8.419575 5.56813 -0.7852302 5.108485 1.4423338 5.856329 -2.0634034 -0.62194276 4.315869 -0.6106169 -2.1026757 0.16988814 -5.9760923 1.0648395 9.469983 -1.2940059 -0.1537567 2.3380766 2.7053957 2.8466141 -6.0172544 0.92985415 2.7776048 -7.821259 3.5029762 -1.2130922 -1.9999018 -7.9747925 7.933149 2.442666 4.404316 -8.124477 -2.447917 -1.0034015 5.4708524 3.0759926 -3.7674782 1.1594808 0.5758176 8.789498 -4.2408724 -0.49660158 1.0998486 3.2047591 0.66556174 -1.7881532 -0.7610511 1.3642921 -0.34884304 1.2668358 0.5270445 5.403165 -0.2286915 -5.9547863 -1.9150275 0.703545 4.3025885 -2.5208933 -0.5892118 0.57181156 5.6546235 -5.1077332 1.213201 -3.4001045 -1.9813583 5.522848 -4.311387 -2.5705137 5.407501 6.016361 6.6910343 7.6274796 1.8318169 -3.6480644 -1.4165535 3.543708 -14.053846 9.723353 8.160358 -7.2839727 4.299701 4.4439945 -2.4898558 -8.916174 6.899063 9.786198 -0.030378621 3.2137034 0.7816737 11.102795 5.906027 -4.645877 0.4030562 -0.09233618 3.565774 10.063752 -9.774279 -5.9181128 10.177999 -7.854219 0.5623213 2.4134007 0.86650795 -7.474042 2.8808868 -0.8995076 2.4281855 7.530688 7.1980557 11.811721 -4.054351 -11.24863 1.7393937 -4.0507317 -3.7277033 2.4484212 -0.8460788 10.964838 8.991869 -5.716715 1.6960663 3.2638862 8.533207 0.9066286 1.1712815 -2.3147712 -1.0518705 10.124056 6.2065563 -6.2444324 -5.2357407 -0.87944174 -0.042662203 -6.600468 1.0727519 4.2965007 1.310715 -1.9336312 -2.665334 2.2767487 3.8188608 4.5370493 8.15779 0.97832334 -0.8058569 1.3198236 3.6395543 3.229232 2.487607 3.9876103 2.5681036 -1.6834903 1.5868196 3.9209106 6.0026507 2.4932294 -2.862959 0.5113715 -1.9014376 0.8109967 1.3892053 -0.1379653 -1.0112422 -1.7370397 -5.3607826 -0.3576354 1.9392089 -1.26939 -2.2245433 3.811906 -3.0246625 -1.9865761 2.905547 -3.7459898 5.137072 -8.821214 -0.5787653 -6.89507 2.0713828 -1.172741 4.4245257 2.13499 2.1530252 -1.3026931 -1.236794 -0.43936038 -0.583988 8.095943 -0.77542436 -6.8281765 -3.7538488 -3.3800395 -0.8483508 0.01348605 -0.43647224 3.8544412 2.6327727 -0.2159606 -2.0399826 -3.5811918 0.7120186 5.466826 1.028557 -2.641061 3.2021067 2.4891553 0.6738118 4.9317207 -6.9683256 -3.7071893 0.48691052 -2.554483 -3.3310974 -1.4509673 -1.4628642 2.0126624 0.4458634 4.980889 -2.0340083 5.7895846 -1.8378961 -2.1217115 -2.326246 0.92553675 0.74155676 5.1274714 8.286703 -1.3129346 -3.2886047 2.710798 -0.88196224 -4.097954 -0.08459014 0.39423975 0.6096748 4.225178 -1.4363278 -2.7099328 -3.0043423 6.638544 3.7123468 3.4529557 -2.5732157 8.366285 -3.0793002 0.2932014 -9.227922 0.7774925 -1.1160685 3.1909456 3.841222	Ascr#17 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,10R)-10-hydroxyundec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,10R)-10-hydroxyundec-2-enoic acid. It is a conjugate acid of an ascr#17(1-).
146026563	1.4592623 17.525995 0.57771254 -31.407166 3.3088555 -35.3787 -17.236122 11.82012 -20.79718 8.364847 21.571266 -30.409163 4.434091 -3.6373367 -1.1808624 -17.069798 -4.4923387 -1.5180717 -25.717703 12.419628 -28.020958 -10.970958 -15.107129 -22.865717 -9.351931 7.8679996 11.427918 19.48783 -14.189143 -21.727772 2.2450445 -13.713258 -2.4212446 17.398403 11.831096 7.578714 -1.1212469 10.431951 2.9375029 23.761364 -13.161591 -7.5928574 -3.328225 -3.6488776 -30.483845 -6.5028753 5.919053 2.7310243 -10.9698925 21.057673 23.371218 6.7352657 4.3428726 13.074105 12.740939 -4.29765 10.486956 -1.0921503 -14.244971 -6.510463 -0.4079315 -12.4050665 18.491814 12.380586 -15.823105 16.502542 12.22979 8.246928 -1.4419409 3.840131 0.41605046 19.364656 -26.135643 -1.6058378 -15.042745 -0.11778077 -15.42899 0.01581122 7.0848556 29.769592 -21.579128 -13.048417 -11.689716 22.041725 12.757962 -14.375923 9.260465 10.097942 23.190456 1.9953167 -3.8952878 -3.13996 -9.43704 9.6772 -6.268018 7.1635 -2.0798168 0.14007539 -20.372656 6.519132 7.058499 2.6553168 -19.6578 -13.9417925 7.330794 -11.352769 -3.5654671 -7.3134456 -3.5307777 20.784626 -19.575373 -18.790562 -18.180992 8.556402 17.59984 -11.854166 15.040968 14.098831 12.445523 21.357841 13.979732 -5.0852885 -17.229742 1.6904415 18.67702 -30.058712 34.06886 36.14676 5.7700725 7.066614 39.13208 2.0320609 -24.157076 24.168463 20.430302 -4.8380437 -6.498395 -8.299951 34.52507 1.4797088 -3.9571013 -12.7756815 10.458558 20.850973 30.30777 -33.41361 -1.2687205 16.625704 -27.24603 0.57890093 12.70626 -1.614396 -22.738743 4.4429893 -4.0617456 -4.3840146 20.897451 10.720574 20.003452 -15.380873 -26.37427 0.8303815 -14.004478 -25.590418 12.570576 -25.168781 39.227505 12.532282 -15.777056 -4.040579 -14.832353 15.450231 10.356414 2.7916965 1.6256076 -18.086014 30.320604 26.645414 -36.176426 -42.963184 25.7386 -1.9434632 -14.902343 7.388465 22.257988 4.302407 -13.974099 7.4343038 11.849898 22.98854 34.618492 22.428741 2.5428758 -14.821268 -18.317652 0.9570814 10.480996 7.4529076 6.3715014 -4.5282135 -7.8524456 -23.56598 7.9083533 18.137926 -3.6454685 -5.293237 18.580156 14.586821 20.434088 21.67828 3.1234355 6.106225 4.3244357 -2.4655821 9.737283 13.976648 -21.964895 2.0585887 7.249632 -0.32967055 8.029222 -8.231097 -18.457365 1.9066212 -31.934578 3.070314 -2.5405996 -4.0472736 -22.33691 14.752608 -4.8412666 10.532523 -21.687016 -9.95532 14.120415 11.260155 14.385538 -1.3573176 3.5627332 5.6451693 12.868315 2.092264 -6.348594 -4.9250727 4.4213676 -14.547785 0.13557898 0.037507698 -17.368338 12.305744 24.013239 14.36635 1.7366309 16.72099 -11.777602 8.196043 22.733072 -16.941631 8.091646 -8.409558 4.9519925 -15.598438 -9.661682 2.1599345 2.4887064 3.2747045 3.9410949 16.959816 22.841173 -1.9834129 -7.3949466 -1.8081021 7.7302094 18.237574 29.707426 -15.127035 5.9615965 9.277024 -10.173863 -4.810816 -15.862192 -9.136384 -11.535864 13.999034 26.636366 -3.9270651 4.56071 0.3560074 11.2400875 -9.751804 33.086502 0.28279856 18.06766 -15.804527 -6.9496512 -23.255068 2.737356 0.42730445 13.137654 11.897272	Kinetensin(2+) is a peptide cation obtained from the deprotonation of the carboxy group of L-leucine residue, and protonation of the amino group of L-isoleucyl and protonation of the side chains of L-arginyl residues of kinetensin. It is the major species at pH 7.3. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate acid of a kinetensin.
111064	-1.5577399 2.4558456 0.18267298 0.21370977 -0.8993647 -5.281668 0.023262084 0.3858028 3.6226132 1.6168784 -0.21146816 -2.362649 -2.067211 3.045393 0.7448137 -0.6798352 2.3319335 -1.5245743 -7.5005045 2.935701 -1.4598103 -4.808821 -2.870863 -1.4856255 -2.5850897 0.5029321 0.9748953 2.807171 0.31953254 -1.6819317 1.1759468 -1.5891861 1.7798285 2.9330196 4.7294383 0.8034756 -1.2038373 1.9085337 0.02743423 0.1604699 -3.1603625 1.3843132 0.06486583 -0.13044608 -0.9294349 -0.9956573 0.61313295 1.763104 -0.14649014 5.579997 2.4322248 -0.61005825 3.2880697 0.6005269 2.8963735 0.21938199 -1.6921096 1.623151 -0.6456109 -0.5533898 1.0449793 -2.1193671 -0.39149064 1.5391191 -1.5134428 -0.22710837 2.1752589 2.8529673 -0.08682978 -2.026246 -0.12273193 1.0759833 -1.9729766 0.9745861 0.84448576 -2.1650386 -3.8363123 4.59241 0.15532747 0.9065055 -1.066147 -2.1662397 -0.17885965 0.35481185 1.1413243 -0.719517 2.9224343 0.09621005 3.3257928 -1.8606619 0.10412344 -0.19117273 -0.20098706 0.6262023 -0.8334894 -0.92614526 2.5595684 2.0501416 -0.4615668 -1.3675877 1.9831069 -0.75451505 -4.7099447 -0.14622267 2.981264 1.0277249 0.09981219 1.1034453 0.4794463 0.77481014 -2.4085855 0.9888827 1.032517 -1.6859474 4.709932 -2.7460248 -1.280386 0.63824624 2.9460711 2.864773 2.858868 0.1507191 -4.4360733 -1.7727379 1.9655093 -5.0433226 4.7965207 2.3746996 -3.1581845 2.908967 0.9058709 1.7846038 -3.3389812 3.5468292 7.0175276 1.807754 2.6665673 -0.3353945 4.2778025 4.4155273 -1.9204268 0.14020044 0.62431 1.6610357 6.324201 -1.9825177 -2.428664 4.306168 -3.9964857 -0.021894574 3.4969192 0.26955155 -5.1774445 1.5020009 -0.16414826 0.8033804 6.227086 1.9369408 4.607235 -1.9713657 -4.6503515 0.6289717 -2.6087348 -0.8611533 1.7466962 -0.834697 8.746775 2.3070803 -3.4880426 -1.4177032 1.639526 3.3430867 3.4912949 -1.0786982 -1.5384265 -0.5901532 3.1793473 3.5063791 -0.11421347 1.0781873 -2.7903998 0.10588038 -3.6276891 -0.34167996 0.2082116 -1.5009518 1.6671686 -1.4478384 1.4693897 -0.7147111 1.50381 1.613205 0.8311882 2.147773 -0.3154752 2.456075 1.2019905 0.047549188 0.34577784 1.0885917 -0.33274698 -1.6619439 1.3642075 4.4612117 1.0711946 0.35461763 -0.5831654 -0.8457152 0.76582825 2.2130997 1.4750307 -0.14005855 -1.0511595 -1.8080908 -1.5783408 2.1635494 -0.77519774 0.3444668 1.346744 -2.1925523 -0.4174596 -2.2319264 -1.2110137 3.1576633 -1.1448944 -3.1167967 -2.1471136 0.4060362 0.87611294 -0.04259097 0.8928629 0.71685386 1.8422184 1.1847099 -1.4333607 -0.58052486 2.8389578 -0.05458812 -2.9745898 -1.7063468 -2.1968317 -2.380163 -2.0190256 -0.14785944 2.7847295 0.40240943 0.2208032 -1.090899 -1.2742207 -1.2837152 2.4735072 1.8619019 -2.2243648 2.185273 1.3662367 2.06118 1.1437981 -4.166114 -2.1262405 0.8475285 -2.356604 -2.3318183 0.23951688 0.07009013 -0.73751575 -1.1876851 2.3044188 0.7642577 2.1471019 0.44110632 1.086508 -0.35539508 -0.029936388 0.7965544 4.349752 3.9207973 0.3674122 -1.0130845 1.7616339 1.6497072 -2.0738797 -1.0058864 0.048331354 1.45199 3.4969404 -3.1340067 -2.50492 -0.953414 4.4138293 1.6759034 0.51397765 -2.2515593 5.7392826 -0.2716513 0.9449219 -5.085061 1.0023552 -1.7908574 1.5681543 2.330053	D-ribono-1,4-lactone is a five-membered form of ribonolactone having D-configuration. It has a role as a metabolite. It is a ribonolactone and a butan-4-olide. It derives from a D-ribonic acid.
5280996	0.4977166 2.319961 0.025675025 -0.8886111 -2.7353878 -3.302154 -1.326618 0.30310434 -2.596573 2.503462 2.7144616 -2.2036498 2.2141697 -0.34742898 -0.054757893 -1.4411705 1.5037944 0.7876422 -3.6975973 1.8518189 -0.319868 -2.5025618 -0.4197176 -3.6352072 -2.177031 0.46803924 1.970012 3.454423 -1.7805965 -2.4283133 -1.5279375 -1.7046378 -0.16765231 2.1591465 3.0205748 2.7470229 -0.12427742 2.0483818 1.1934327 3.4263113 -0.3562183 0.028565437 -0.13769385 0.0462901 -2.2876854 0.7511413 -0.008039506 -0.22926766 -1.4943203 0.38426107 3.6323636 1.1298038 0.99432117 2.0443132 1.1710924 0.18439442 -0.8280605 -0.23124048 0.6300013 -1.0043932 0.31124854 -2.189827 -0.6091413 2.7064972 -1.630912 1.4977225 1.9117244 1.0947919 1.5496212 -1.1574649 2.4763167 2.1256816 -2.531443 -0.41663542 -0.50326425 -1.2061872 -3.3416212 1.2879432 1.0646663 1.6228333 -1.8011426 -1.7003894 0.17845534 2.9794576 1.7764325 -2.0529509 -1.722507 0.15645777 2.405431 -1.2385601 -0.04281331 0.71322024 2.0631058 1.8873767 -1.668633 0.25075024 0.7838271 -1.3673272 -1.7598472 -0.56834346 2.1699753 -1.3826826 -2.4097142 -1.773516 -1.1854373 0.13550377 -1.5153712 -0.41971856 0.38933727 2.0872564 0.11872694 -0.7258255 -3.812199 -1.4383717 -0.21440056 0.11534824 -0.7759688 2.6720424 1.1644803 2.3309238 0.96766883 -0.5754133 0.7586684 -0.84432155 0.9542932 -3.482338 3.795345 3.258095 -1.3481369 1.8026206 2.4794934 -0.8884812 -2.989347 1.4432408 2.5021803 -0.49869788 0.55209196 0.118049204 4.7310114 1.3883749 0.2757666 0.28078514 -0.5482926 2.583389 3.7062607 -5.322403 -1.3102071 2.4567764 -0.331909 -0.07090321 -0.97709227 -0.80768716 -3.197374 0.5219332 1.1693263 0.30232745 1.8648598 2.0951638 3.4452934 -1.4040527 -4.4974995 2.4517624 0.50355035 -1.6621685 1.2706115 -1.5240248 3.336517 3.3394127 -2.3593884 0.5412657 -0.7926367 2.7020686 1.3963263 0.99779326 -0.43470228 0.41906497 3.9517195 2.7559633 -0.7627558 -1.9828908 1.6384048 -0.5982922 -3.7737904 -0.37686458 1.4105304 0.17276746 -3.6557515 -0.19283432 0.75998205 1.0918958 2.1495066 3.297253 2.2932982 -1.3189167 0.0037985882 2.0721498 3.7020826 0.46152288 1.4015198 0.36196923 -1.892362 -0.025757454 0.28338587 1.5144353 -0.45532545 -1.4714872 1.9333136 -1.138941 2.3056238 0.7474048 0.76440275 0.7867471 2.2921782 -1.7696755 3.30479 -0.7598951 -1.3273742 -2.6484344 2.4298756 -0.32014164 -0.39348084 3.3754668 -2.0734973 1.8453585 -4.3385596 1.5623987 -1.3074838 1.0190382 -1.7690865 1.5477135 1.4320054 1.6320825 -0.860548 -1.536015 1.1798229 -0.38295037 0.92575157 -1.786332 -2.6146605 -2.1472647 -0.6872078 0.3154207 -0.23078388 -0.624431 -0.26569566 -1.6489611 -1.0404135 0.18165903 -2.3870163 1.1734405 2.9466603 1.25464 -1.3063426 0.8252485 0.109051816 -0.81624967 2.770648 -0.92398334 -0.7996251 -1.6331245 0.52145946 -3.1456277 -1.6184689 -2.173275 -1.1883737 0.7456953 2.8321748 -0.11652902 1.8212411 -1.3975273 -1.5294061 0.25469258 1.2670841 1.9952534 -0.23020357 0.9523555 -0.66199976 0.29667217 -0.40933713 -1.4265189 -3.0588465 2.6071482 -0.021407183 0.044991493 0.5953918 0.94386977 0.3381481 0.58835816 1.1870202 1.6453583 3.2526758 -0.05698363 0.39554685 -0.5499623 0.50279903 -0.51175195 0.85853535 0.21529967 1.7340372 1.4670414	2-oxohex-4-enoic acid is a 2-oxo monocarboxylic acid. It derives from a hex-4-enoic acid. It is a conjugate acid of a 2-oxohex-4-enoate.
5339	-4.3315763 5.595367 -6.607231 -3.7999668 2.5471776 -10.518686 -10.12222 4.296166 -6.088699 6.1854434 8.164176 -10.777013 1.85883 7.923487 7.687169 -1.8860395 2.7649016 -0.50364786 -14.926534 6.9662237 -8.218859 -2.6758442 0.61496633 -8.478371 1.2442994 -3.132354 -0.48219994 7.5371404 -6.2667236 -8.088119 -3.2422154 0.110683784 3.1060004 6.069876 -2.528975 7.7597823 2.6815946 3.5984607 1.6730214 0.8180725 -3.9789026 4.5778275 0.99850196 -1.6365073 -4.346608 -3.9315763 11.689781 -6.8008113 -4.7095447 6.6874237 9.02149 2.9488785 4.942822 4.967215 -0.45304888 -0.6450674 -8.341451 -3.7059598 -6.1351933 -1.0292714 3.1344438 -1.8918732 0.22743876 0.20973802 -5.233195 3.7473376 0.85281956 2.4596071 -2.5347304 5.1844654 3.3055775 0.352659 -4.438 1.5122831 -4.5213966 -3.0328238 -8.634198 6.363244 11.33463 12.480274 3.3180735 -7.3316474 0.284055 3.4436274 -3.9565837 -2.1112542 -0.47549346 -0.39314398 9.977756 -1.9688016 -1.648858 -8.615281 -3.5506048 3.4560652 1.9789767 1.9133416 5.081604 -4.515662 -8.993005 1.4838449 -6.3230367 -2.644231 -9.375074 -2.2074723 7.8375463 -0.87567586 -0.57283163 -6.400996 2.3506906 2.8302066 -9.326665 -2.245344 -5.5780506 -4.4724884 7.501262 -3.922775 6.6644053 3.0048172 -0.43644655 9.773924 3.2975118 -4.1176343 -7.2450533 -5.921189 12.28267 -4.1281867 8.022656 7.5964875 1.0783703 3.8916316 6.7695284 1.320998 -8.349481 4.0651617 5.727207 1.0226312 -3.2545962 -11.24552 3.3381886 7.627389 -4.2153363 -1.6431069 -0.1839043 3.0182288 15.425387 -8.50691 -5.133558 3.7208202 -9.760814 0.5256613 13.455417 -8.850097 -10.616873 0.7186757 -0.85024637 -0.89043415 5.3992686 -0.25762606 1.6135923 -7.6941853 -1.2858081 -2.4073627 -7.667766 0.24513872 9.020497 -5.2631598 14.104548 4.0842276 -5.5369196 -7.0823565 1.8050601 -2.8175106 10.276874 -1.0471864 4.6672797 -2.416214 8.836564 1.1390176 -7.8205943 -0.79416764 9.6586275 0.91893744 -6.280833 -2.4427152 5.3333387 3.3899086 -8.696297 3.5320826 -2.0943851 -0.6334561 12.966262 -2.0750742 1.8530307 -1.9773672 -8.720601 -3.731103 4.4846253 -0.30283827 -0.7056771 -4.727426 -1.0493245 -16.55948 2.8133988 6.119934 1.2032188 4.0529413 2.3621898 -2.9926698 12.3479805 6.215888 -4.870082 12.130282 3.3748436 4.8073697 7.3813453 3.9596648 -3.888586 4.2675886 -1.5599942 -5.682247 0.2796807 -13.391371 -9.924352 -2.7482378 -8.754317 0.8566535 10.305215 -2.4755578 3.722835 -3.9689233 1.5431219 14.401344 1.1970993 -2.4096541 -4.0188274 3.1409447 -3.998003 0.45541042 0.72243047 -1.9065913 1.7231205 -8.361617 -4.192544 1.3993672 -2.114004 -4.25664 8.759911 -2.3664894 -4.618373 4.3073716 1.7620906 8.314919 6.7927423 -1.3451928 -9.26451 0.87604606 4.072926 -6.6790695 1.9127363 -6.813719 0.17999765 -5.049973 -6.1440005 5.247134 -9.6982975 -2.7228382 -2.8824034 4.654209 0.019815825 7.078585 2.0935433 -1.9498794 2.0330644 14.396799 13.64834 -8.553031 4.668429 7.1714654 3.2837029 0.27150145 -10.109594 -11.088419 -3.81333 9.1042185 8.821559 -6.6854873 9.264704 -1.915124 5.2340074 -0.7968496 4.6441426 -1.2627898 8.283539 -3.4316459 2.0347989 -4.9566436 2.2210863 2.88312 3.943932 4.853196	Sulfasalazine is an azobenzene consisting of diphenyldiazene having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position. It has a role as a non-steroidal anti-inflammatory drug, an antiinfective agent, a gastrointestinal drug, an EC 2.5.1.18 (glutathione transferase) inhibitor and a drug allergen. It is a sulfonamide, a member of pyridines and a member of azobenzenes. It derives from a sulfanilamide.
25202575	-0.8813069 5.386847 -0.7610195 -1.4246135 1.3118489 -11.252669 -1.3038504 -0.59006727 3.0898597 3.6418426 -0.14119314 -6.095594 -4.7832937 2.3194075 1.6064434 -1.8843657 2.1362305 -5.16712 -13.578079 4.5980754 -2.3521605 -7.413626 -4.6820984 -1.1031344 -4.184906 2.995068 0.53378224 1.8775705 1.3732878 -4.0960608 0.71460056 0.12356624 1.3496017 5.5431685 9.427639 -1.7692682 -4.151235 3.6031046 2.4397483 1.1678915 -7.4685235 0.82348996 -2.3776014 -0.11369328 -3.9091094 0.6540048 -1.5894746 3.0474832 -2.8807406 10.280559 3.5224977 -1.2734975 3.8473868 -0.45527047 7.193431 1.2943628 -2.1536725 3.6729412 -3.108303 -2.1310241 4.1082296 -4.007366 2.4266431 1.8584621 -4.4393024 1.9374115 2.4636977 4.2396617 -3.4411113 -3.3599403 1.7839059 3.1696742 -6.8863873 0.45118323 -0.49616063 -3.0858226 -5.8224487 4.046505 -0.31297377 3.4356484 -4.225162 -5.0967565 -5.4134054 3.6887145 1.9014716 -1.3615662 4.8387165 0.6763154 2.7455425 -0.14420272 -0.8172843 -1.0735216 -2.0556147 1.3292506 -0.9493838 -1.3461441 3.4834332 1.1576705 -0.35946906 -1.904383 5.86663 -0.3860385 -7.1714807 -0.04536773 6.452189 -0.15212125 1.4405617 1.7339348 0.24607176 0.58944106 -4.317224 3.0238078 2.5273452 -0.0059755743 8.630848 -5.556604 1.782701 2.5880365 4.458934 4.221074 4.5807195 -0.76278245 -5.4960585 -0.8989905 -0.08200559 -7.3697557 7.0120506 4.6869435 -5.5198274 3.4849474 1.7257686 2.338294 -3.5141118 5.8980894 9.708138 0.6182839 2.4022915 -1.909252 8.431793 5.099564 -2.0729985 -0.93679786 2.8173091 0.20442244 9.219341 -2.0765162 -4.2034717 7.1479554 -7.3477087 0.9070223 5.0273886 2.3950102 -4.3392515 1.1948605 0.43314064 2.3501956 10.611385 3.6835923 7.5871086 -3.2496386 -7.7929177 0.5479497 -1.6121106 -1.0998256 3.0344198 -2.3564715 13.670824 2.9069242 -4.340214 -1.86356 1.8776228 5.8138185 3.8063774 -0.14588067 0.16005924 0.20211245 4.1385756 4.9418707 -1.9677033 -2.3564796 -5.0025024 -0.27702302 -5.1012025 -1.6525573 0.9432148 -2.6892078 2.1388574 -4.792988 2.9382362 0.113707945 5.919529 4.436963 0.6962875 2.896099 -2.107946 4.075338 2.27398 1.455316 1.3608446 0.055352047 0.26368195 -1.6873453 2.2933896 5.84075 1.2613977 -0.84016746 0.34268874 3.126988 2.5320027 5.4542227 1.1923187 1.7037439 -3.1634338 -1.4847254 -1.332616 3.6306639 -1.2262388 1.7656353 3.0631142 -2.778382 -0.3808279 -3.9578173 -0.13842487 4.6677 -1.381228 -4.462902 -5.0897846 -2.0936415 0.35400808 1.673203 -0.5722206 0.23300275 -1.2961117 2.4304643 -0.939389 1.9892917 5.8965607 -0.99737215 -2.4642897 -2.622996 -1.7139195 0.39370045 -2.2409115 0.88402796 2.6437092 -0.48865992 -0.43291453 -2.0713553 0.3588866 -1.4169017 2.2754998 -0.26518223 -4.6196594 7.113961 5.2642937 7.5261116 0.048497677 -7.4267907 -1.7785348 1.9331802 -3.0717795 -2.6168342 1.1783978 0.032918677 2.6468832 -0.052823067 3.7308254 3.8984325 3.939487 0.10574545 -2.4144814 1.3494873 0.8365878 0.062238723 5.0770206 5.953627 0.59972095 -2.1170964 3.1566906 2.6345062 2.3407397 -3.8695183 1.194801 -2.0400686 4.8476152 -4.6017394 -2.327603 -2.5131328 3.089571 0.3142174 2.2002096 -4.149193 6.955427 -0.33636063 0.23154855 -7.658815 0.4157602 -1.3832875 5.1194396 2.8348122	1-guanidiniumyl-1-deoxy-scyllo-inositol(1+) is conjugate acid of 1-guanidino-1-deoxy-scyllo-inositol arising from protonation of the guanidino groups; major species at pH 7.3. It is a conjugate acid of a 1-guanidino-1-deoxy-scyllo-inositol.
23017	-1.7190385 3.081945 -3.2662673 -0.63612527 1.1885406 -1.9389886 -4.191641 0.35738525 1.2315526 -3.6379144 2.9982429 -2.8210196 -0.76034254 3.9426591 0.21758586 1.5198115 1.1269863 0.13741827 -8.077437 2.845405 -3.795454 -3.1327271 1.470726 -2.46271 -0.18799134 -0.24818979 -1.2504207 3.2098382 1.2125554 -1.9204253 -1.8268592 -2.7832935 5.609637 4.749873 0.650595 4.839386 1.2691942 0.516576 0.55197066 -1.3948736 -0.9983961 -2.2800806 0.3076592 -4.8752055 -1.0850822 -1.3672031 3.2303855 -3.531581 -0.011532411 1.2277318 2.1556025 0.18053228 4.2177944 2.5659397 1.4903758 2.0619287 -2.7153206 -2.1687794 -4.005998 -0.32964134 -0.54992324 2.4272997 1.2478 2.667974 -1.7662854 1.4853268 1.1149364 4.864467 -1.4826864 1.679084 1.6695106 3.6785138 -0.019524582 -2.6092303 -1.2645035 -0.8644161 0.40780157 3.3499422 6.0896816 4.4830484 1.180797 -3.0842056 0.7142335 -0.29042456 -1.0548218 -0.7489212 -0.20082007 1.7798905 4.1081243 -0.740494 -0.66681266 -1.9116359 0.73189914 2.2236586 -0.8944462 3.0652883 -2.2752557 1.7572502 -3.7225783 0.68477005 1.74402 -1.3221624 -4.9490285 -1.5761788 2.6665332 -0.25509822 0.77120465 0.32924786 -0.10157652 1.0428325 -1.0535007 -3.9696538 -1.1726297 -2.6103127 1.9007401 -1.4084969 1.8934033 1.0078622 -1.0572311 2.123861 2.0902925 -3.8746257 -4.32093 -2.083678 2.0234392 -0.6786773 3.0055149 -0.18459657 0.4730167 1.1526713 1.6883061 -1.971412 -5.479485 4.1417055 5.5786557 2.3477309 1.3349568 -0.834592 2.6341643 3.2739081 1.5373591 -1.5930319 -0.037596576 0.39986888 2.964145 -3.8283463 -2.0006979 3.3397713 -3.6304827 -1.3694229 2.4558227 -0.07589382 -6.1394763 -0.3280233 1.3255154 -0.84185416 5.7326317 -1.5757847 -3.2574692 -3.3459084 0.7085642 -0.23927599 -4.7515626 -1.2480705 1.3889326 -4.1928353 7.1549897 2.5903437 -2.5438833 -1.311264 -2.3139894 -0.31443548 4.4674325 -3.4725456 2.4803894 -2.9434943 1.6355556 -2.9561443 -0.5864861 1.6609919 1.2037408 0.7767508 -1.7698443 -1.9695469 3.8465872 -0.8260667 -4.0928264 2.7569597 -0.2863742 -1.8878465 5.7089496 1.7293233 -0.46283424 -1.396064 -3.4264557 -1.0592849 1.8813928 -3.7918293 -2.3606088 -1.8265288 2.30275 -5.1441765 3.1409168 0.98055834 0.7953473 1.6309556 -1.3946778 -1.7597377 2.2484992 -0.8459184 -2.5167527 4.8991337 3.014765 1.5526464 3.8796983 -0.22734201 -1.0318433 -0.25162798 -3.3296628 0.29769188 2.6412814 -6.3158126 -2.7841113 -1.3566219 -1.342983 -1.5888801 2.4848402 -7.4943705 2.267619 -3.4556155 2.559187 3.570807 2.0292416 0.69983065 -1.2904692 0.1588149 1.4852008 0.8387636 -0.8044683 3.3417678 0.28210774 -5.4820924 -1.2363781 2.5681064 -1.873756 -0.9486241 4.2906475 1.0563681 -2.4972057 -0.57329386 1.4420507 1.918342 1.4285629 -1.0235845 -3.2336848 -1.6926001 2.736079 -0.7053131 1.4374026 -2.6347463 0.2339497 -0.40624297 -2.2034361 3.1902976 -4.2522435 -0.91165507 -0.8841904 0.09033205 0.699743 1.4402106 2.427976 -2.3713136 0.3815422 4.026145 4.7393517 -3.2283158 1.4021517 3.1758304 -1.9429705 -0.9485273 -5.5790496 -3.0913482 -2.300908 2.837948 0.80978745 0.95679915 1.0387764 -0.7931188 1.6394756 -2.0794497 -0.05634494 2.1132693 1.5651081 -3.9203663 3.3216522 0.6767318 1.0953344 2.9803147 -0.66064113 0.664216	3,5,6-trichloro-2-pyridinol is a hydroxypyridine that is pyridin-2-ol substituted by chloro groups at positions 3,5 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine. It is a tautomer of a 3,5,6-trichloropyridine-2-one.
11713085	1.5733321 8.690824 -2.5390887 -2.0830553 -1.5408021 -13.902922 -5.638431 2.2864583 5.2740335 3.0203683 6.4134746 -8.42263 -2.039428 16.412956 6.189258 -2.680084 9.456231 -2.5442233 -21.150517 7.9145613 -3.4575346 -11.042629 -6.263157 -6.949009 -6.7420917 0.7302411 1.0836486 14.694025 -1.2849449 -5.106818 3.5133417 -2.44901 6.719981 9.206388 10.636172 2.1788497 0.66645753 6.3326535 0.86846817 -4.4343705 -5.7361484 6.747334 0.8446508 -7.8794923 0.39706162 -7.1578026 7.6343994 -4.100943 2.8387997 12.391686 9.649703 -4.1365886 8.260741 5.17348 6.9739523 2.0716913 -6.8544426 -1.9589753 -5.301247 -0.9993973 2.1235342 -5.470283 -5.0405593 8.828568 -3.5145628 -1.7592989 3.5513287 6.824604 1.3007398 -1.1217743 1.5776069 1.0200249 -5.861226 2.4607995 0.8444648 -5.5147953 -14.255791 14.073334 7.068238 7.007945 -3.7980294 -6.3260064 -0.2661032 1.1255283 1.3500437 -3.975712 2.163268 -4.661388 11.8147745 -5.6024976 -2.991748 -3.857686 0.38742736 2.092827 -1.1430687 0.2514704 6.965723 3.1176233 -1.411909 -3.600277 3.4644148 -10.619986 -12.910146 -1.9677823 7.172635 6.036129 0.2756555 -6.488534 3.0332851 0.5539936 -4.6974607 1.3992296 -2.2420382 -3.90076 12.692448 -8.5221195 -0.36311138 -0.0957601 7.8774047 8.811191 6.7372265 1.8814423 -7.78052 -4.6009665 10.525685 -18.828342 15.159851 4.69956 -8.316949 8.92723 3.1533823 3.9315724 -13.768623 8.862155 19.417933 5.8840704 1.610188 -0.74718827 8.303123 14.941171 -4.9841 -2.1850514 -1.9815389 6.6858354 16.205229 -9.714427 -4.520129 8.5997 -12.863907 1.8469157 9.421574 -1.5091969 -19.203537 4.542929 -1.8293785 1.5379808 12.454154 5.8103137 8.060005 -11.62661 -13.489179 1.7495432 -4.4774885 -5.841601 6.9471436 -3.0242317 21.839725 12.677707 -9.764501 -5.4463754 2.3430126 6.7439456 9.220163 -0.4263266 -2.837284 -1.7372607 7.939078 8.192061 -3.2638602 3.8188012 -0.766095 1.1245279 -12.917523 -4.011636 2.680604 -3.2702127 -4.1607604 -2.0480838 2.5856473 -0.14751314 5.7909613 1.8215419 1.0577302 2.2080202 -3.7229266 0.13088697 3.6306193 -3.9215875 1.442041 2.1775222 0.8390907 -8.035734 3.6102476 11.572631 2.8440602 -0.7743961 -1.878247 -2.7651932 6.3815846 5.7605095 -1.3730769 2.7278645 -2.6826413 -5.4815216 -0.6943136 6.2771554 1.4652128 2.6366334 3.0158021 -5.1227174 2.111382 -10.461523 -7.33526 3.8711696 -7.699995 -6.279341 1.2617967 -2.3537436 4.552109 -1.4348817 7.621104 8.899937 4.64259 -0.6811442 -2.4246793 1.0530338 2.731558 -0.34159115 -5.12045 -6.4422603 -1.6995538 -8.146242 -7.497905 -0.71490014 3.7892406 -1.0663301 4.7477183 -2.493104 -4.5612698 -2.7048845 3.494983 8.369133 1.2673643 1.4566698 0.1299639 4.8534584 4.590573 -12.081606 -3.5527377 -3.7097166 -5.64315 -6.06659 -3.080326 2.1575475 -7.642781 0.023947284 0.9162093 1.8054606 4.3423266 5.0838127 3.0315995 -3.5803747 5.012694 7.5745726 14.524627 1.7979033 5.327215 2.7078056 2.886738 2.507125 -12.451532 -6.881247 -6.5666823 8.670017 7.902452 -9.2632885 -1.9895608 -4.1596837 12.434437 1.1308142 3.1277182 -0.9386044 16.816425 -2.5366242 3.028602 -13.777601 2.3199983 -3.3959107 2.1179488 7.644626	Abacopterin A is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 6-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a 6-O-acetyl-beta-D-glucose.
13934286	4.5906615 4.939704 -1.7202243 -6.080022 -6.792459 -5.174536 -6.3277345 0.22284004 1.931427 11.411381 8.922644 -10.521295 -0.99114746 14.360232 5.9956117 -1.5316491 12.390031 -3.7883878 -11.378204 2.9045331 -5.648119 -13.999644 -8.84802 -2.393537 -9.956236 3.613185 0.4899194 20.082043 -2.4217389 -10.0594015 1.0418822 2.081322 -2.2181482 6.6974635 12.880307 2.5514133 -2.577195 5.73667 -8.001946 1.2638979 -4.062493 2.0997956 15.917945 -5.5719366 -4.8462243 -2.2754247 2.0084705 -0.06563139 -1.4250797 6.205901 7.746581 -6.4800687 7.910695 1.3909311 3.3165047 7.976666 0.1460219 6.8860707 -0.80039215 -3.169962 8.970016 -10.920002 -3.196303 15.025732 -5.4751925 -2.837423 3.749868 3.9278562 1.9554105 -3.1755033 -4.9462576 2.543375 -10.777662 -1.3183743 3.4564178 -4.3884206 -0.441234 11.044808 4.7028637 3.8153355 -3.4450922 -0.7131209 -0.7043987 9.059449 3.9931698 -6.089307 5.1068397 -6.2115736 14.175045 -3.9335265 3.2534852 -2.1779022 -0.7317345 1.2896615 0.4868387 6.731706 0.740343 5.3393764 -7.0047827 -2.7515898 1.2222283 -10.834166 -8.480261 0.4775626 3.7927175 6.558399 -7.965296 -8.384413 -2.1728332 9.094823 -10.191996 5.12107 -0.4502294 -2.2472217 6.0944963 -6.4420013 -1.2122988 -1.9606061 7.4550943 13.14159 6.8389983 4.3865895 -1.9248104 0.122241504 8.8821745 -15.478833 11.177503 5.664863 -5.3859367 10.2043 4.9063573 1.1030118 -11.55706 2.1509323 11.609477 4.5053477 2.370055 4.227258 15.007796 9.410587 -10.096224 0.92196625 0.54428965 6.0771136 3.8296344 -14.870954 -8.320246 4.1791196 -8.737236 0.14511314 -6.1633167 -5.7472205 -11.98554 5.6011267 6.4648457 -2.463152 5.833374 8.524585 10.759104 -5.0639095 -5.901232 3.3598497 -5.489172 -7.4676075 -11.824273 1.0035075 8.888611 3.4276795 -7.867645 -4.0237713 2.4630063 8.479186 -0.055659324 2.485425 -3.8399754 -5.258692 0.9741579 10.492534 -4.5351567 -0.94506663 -3.8247955 5.8591566 -8.719107 -1.9403594 7.950362 1.5501752 -7.901686 3.533792 3.4041224 3.7837894 7.6322317 8.555719 4.8096385 -8.044194 4.8429995 0.79642546 9.604671 -1.0966854 2.6269507 4.063311 3.047538 0.8197068 7.680034 10.990302 2.6072202 4.021662 7.3359647 -3.0660224 5.3426795 6.4896684 -0.54846984 0.9633733 -8.454562 -9.617677 2.860562 0.7259896 1.0943363 -0.45127818 3.3675714 0.27237839 5.519099 -4.326141 -6.825697 0.5486153 -3.0108447 -8.365735 -3.5189033 3.6703792 1.5301925 7.707418 0.06444386 2.6774378 3.4079785 -7.1291857 4.550566 2.8283067 5.3893824 -1.9383913 -2.2879362 -13.256466 -6.8377204 2.3699958 -5.2543297 2.0841918 -6.700032 -0.17754516 -1.7651651 5.757012 -5.242716 -4.5263104 2.7264533 2.56033 -2.7585213 1.6380776 0.433546 7.773769 6.699435 -4.3452835 1.7632211 0.7125954 -9.154097 -1.0156868 -7.500861 1.8643602 -3.2407103 -2.7159526 5.044116 0.42839882 5.150679 -4.6731887 -0.18670566 -2.3959835 -4.2151475 11.904595 8.2122345 -0.26895547 -0.96381027 3.5723355 0.1289962 -6.4606233 -14.017662 0.22099993 -1.431505 0.9118521 3.048724 -7.069575 -12.822613 0.6041336 12.345056 6.4365344 7.8020544 1.174 16.045986 3.432852 -6.4901495 -15.847188 2.4970582 -1.3888927 3.2700026 7.0006146	Ganoderol B is a tetracyclic triterpenoid that is lanosta-7,9(11),24-triene which is substituted by hydroxy groups at positions 3 and 27. It has been isolated from several Ganoderma species. It has a role as a hepatoprotective agent, an antiviral agent and a fungal metabolite. It is a 3beta-sterol, a primary allylic alcohol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.
51042203	2.968041 3.1848173 -0.45457432 -6.443187 0.788691 -5.66919 -4.7403383 6.016351 -2.9355478 4.781437 6.609816 -8.11187 0.44913328 5.1790695 1.8082682 -5.4279885 5.5155406 5.418593 -11.91518 0.16137232 -4.471597 -9.490403 -4.0643735 -8.926691 -2.7642221 5.759172 -0.74754065 12.752916 -4.7478347 -6.120749 1.2493422 -3.9038315 1.1758566 6.083695 7.012986 3.7479498 -1.8812512 10.59598 -3.7126107 0.43193203 -2.8001773 -3.5926385 7.1751804 -5.628728 -7.485871 -4.249659 1.2926749 0.4469107 -0.45797727 6.6351037 7.416846 0.6783315 6.98561 5.350491 0.55117375 0.6204376 -3.11926 -1.1302859 -0.43033648 -1.1671939 1.8071836 -8.748432 -2.5710676 12.661492 3.024877 -2.2248597 1.4269836 2.017418 2.43537 -1.5257188 -3.0138361 -2.6115308 -4.1888285 4.3863707 1.4280702 -1.422683 -2.2373075 11.421825 4.616349 5.1956105 -3.8702552 -2.8850586 2.475122 6.8021507 0.922093 -2.432223 3.884414 -2.3555653 13.166699 -7.010719 3.9406998 1.1708139 1.7078907 -2.712931 -0.6142125 1.4334663 0.65655917 2.1479678 -1.421581 3.2929702 1.7614677 -3.7047157 -7.8849516 -2.0258033 1.5124078 8.297067 0.7477263 -4.9571304 3.0236118 7.7675776 -7.178892 4.271085 -5.234371 -2.7078376 7.973934 -4.1502423 0.6298919 -1.18349 6.9579763 12.630697 8.078396 3.869235 -7.854376 -1.3011482 9.992424 -17.180225 8.271456 9.150336 -0.22667213 8.018626 7.6129007 -3.885062 -6.431389 3.618501 12.269281 1.4717388 3.7946384 2.8459048 10.609988 4.8780746 -4.886377 0.10509106 0.8044724 5.9795485 10.184334 -12.743334 -6.691921 8.727931 -10.5025215 -0.9778537 4.662073 -3.286503 -10.96929 2.7691708 -4.2507915 1.7350482 5.681899 8.183215 10.074149 -5.8034296 -7.2422643 2.1922526 -5.011816 -8.348059 3.4549627 2.2270117 12.2824745 9.508649 -6.545529 -0.10181174 2.8767865 8.60707 1.2569908 -0.5067002 -2.957727 -3.5732725 8.920246 3.8947709 -10.856985 -4.190749 1.9919286 1.1851705 -10.222098 -1.1164138 7.2222886 4.6941566 -6.764712 2.9244778 4.4795747 7.03596 6.9274826 7.3641753 -3.2607672 -2.5275483 -0.43351042 0.24441308 5.148166 4.363744 4.5090895 1.7808831 -4.1917787 -4.773756 3.2387943 7.3035026 1.9628088 -4.65106 3.0789096 -2.458379 3.260274 1.3812375 -2.466248 1.9500235 2.9375916 -10.729842 2.397792 0.112111986 -4.4595675 -0.7784008 3.6439004 -2.2995543 1.6287833 -4.8167872 -7.1957035 1.3024101 -13.546343 -1.4929689 -0.72552514 -0.8403066 -2.7789397 5.0574546 2.1950665 4.8617706 0.46571755 -3.5840955 -0.8126311 0.567713 7.7700906 2.3182049 -3.9848998 -4.6696305 -0.26488587 -4.965464 -4.8896084 -0.45745614 0.660831 -0.6571893 2.642527 -1.054867 -6.3549953 1.5685084 6.0467043 3.3976464 -0.9726423 1.7764312 -0.8497895 1.0478016 7.4299946 -7.777566 -5.487051 -7.131104 -2.1345098 -4.75949 -3.443884 1.0670481 -1.558116 -3.284276 -0.3191322 -4.7671185 6.69476 0.22818628 -2.4753714 -4.4050126 -0.20427577 8.482636 7.349518 4.7807345 -1.3957477 2.68097 1.7979462 -4.3528633 -11.467858 -5.881164 -4.6459303 3.965788 7.2648134 -1.2139724 -3.0211957 -0.37518302 12.496726 5.7750697 7.404729 1.0626642 12.833071 1.2466835 0.40404147 -11.231689 7.358534 -3.6781754 4.43206 7.6585965	Plakortolide M is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.
4788	-1.8783785 1.8546278 -0.8531221 -4.7874975 1.8897727 -7.913825 -3.6638818 3.711248 -3.0521212 1.6262728 5.3966 -7.396942 3.0485678 7.345439 5.7666955 -0.84380764 4.2212563 1.6853949 -9.207252 3.4802282 -3.541793 -6.357664 0.9439984 -8.081406 3.0722132 0.028824478 1.0501819 7.364592 -3.7326841 -2.2480507 -1.5446298 -2.9602652 3.0344524 3.4155288 -0.68364626 3.8770282 1.5828288 2.671877 0.31304497 0.2268871 -2.9496112 0.2084027 1.6180059 -5.6496153 -1.2075441 -1.3778762 6.821244 -2.112884 0.5260562 7.4466662 5.330878 1.7377084 2.201123 3.5902576 -2.6299238 1.2948186 -6.2817044 -4.2939916 -1.8681122 -0.6820907 -3.545254 -3.089038 -0.7579273 1.1823403 -0.35455942 -0.94914746 0.47003353 0.48616096 -1.4552299 4.607961 3.5831432 0.8729761 -0.97201717 1.6395385 -2.9868152 -4.817263 -5.668155 7.0771046 6.524131 6.200767 1.471827 -4.235354 -0.65059686 -0.4257781 0.70926034 -1.6535053 0.44296387 -1.6324358 8.193186 -2.478651 -0.6475941 -4.4297533 -0.29113254 0.81104314 1.5131311 1.2336649 1.2420937 0.6491011 -6.999872 0.08527609 0.8828232 -5.1023602 -7.28372 -2.9664745 3.6806989 1.1356705 -1.0968996 -3.8407025 2.1303883 -1.0854867 -3.696545 -3.0733426 -3.7400606 -0.27446118 5.8786664 -4.180631 4.037461 -1.1260726 0.7768701 6.9159517 2.9417121 -0.022265952 -5.3381276 -2.3596828 6.9675717 -6.082726 3.639462 6.760083 -1.6268206 1.3252808 4.0013423 0.6125143 -7.4059896 -1.0068232 8.025494 4.567118 -2.5680966 -2.9827511 6.0899153 4.8729544 -3.5127666 -0.9024316 -1.4111686 4.1735153 9.581971 -8.348119 -1.4756577 0.7228151 -6.6081033 2.449553 8.201317 -3.2454207 -12.351087 1.8853235 -3.784241 2.69456 6.0552998 1.898851 0.46251726 -6.8479495 -3.6601348 0.116022214 -0.6991404 -4.023237 6.824851 -3.0078201 10.261273 3.7586422 -2.5211725 -4.237771 -0.59415376 1.9436225 6.335227 -0.7606971 1.571671 -1.8955686 5.044411 0.65254897 -5.786142 1.1900675 6.847952 -2.569165 -8.791507 -2.2553225 4.816015 -1.101279 -5.694221 2.4409513 -1.6467173 3.641438 6.4443016 0.68361145 0.21043982 -0.68427074 -7.16385 -0.4543182 4.0561466 -0.6084415 -0.7790335 -2.1432939 -0.36969048 -8.794987 2.5607786 2.4879525 -1.8498728 -2.13508 -0.09456421 -1.1474303 5.46269 2.8688867 -0.8010372 5.6262827 1.0234377 -1.2759123 3.6254385 -0.025672026 -3.4510412 2.368302 0.8214172 -3.7749202 1.8521881 -5.318221 -6.290965 -0.57935965 -8.048334 0.17266871 4.850537 -1.0404096 -0.9081848 -4.0136256 3.8917117 7.7181807 0.560836 -2.7816505 -3.029742 0.9258089 -1.0799044 1.0108373 0.8597056 -2.3381362 0.71686447 -3.159051 -3.2690055 -0.15678519 2.0461454 -2.7743452 1.7323575 -0.34280425 -2.201005 2.7420661 2.4846363 6.663035 0.7719143 0.97747046 -3.9690309 -1.4146407 2.974837 -5.425688 0.1624828 -5.5808635 0.3469033 -5.812939 -4.6456857 2.6342623 -5.9442058 -0.037988514 0.32807302 1.2809806 1.6669884 3.5979102 1.7610419 -1.6637874 0.531132 9.554749 7.283249 -2.2378848 2.6738248 4.3430862 1.2125627 -0.41291493 -6.837703 -5.6025496 -3.7646277 4.2890987 5.6927376 -3.954754 4.2414446 -0.24329689 6.368812 0.6306266 2.5103188 0.95058644 4.970574 -1.121074 1.1155425 -4.636205 4.056426 -3.2246227 2.8079128 3.5244772	Phloretin is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', 4' and 6'. It has a role as a plant metabolite and an antineoplastic agent. It derives from a dihydrochalcone.
124021	-1.5085449 5.001663 1.0697203 -2.302153 -0.349382 -12.97483 -0.9929337 1.1776333 5.8351364 2.46791 3.2490757 -5.9535117 -3.0863683 7.6865287 6.102178 0.082239285 6.1797986 -2.6084123 -16.234795 6.834648 -3.3922546 -10.098119 -3.1720335 -4.893512 -2.825346 -0.05792217 1.1766264 6.9562078 -0.7980052 -3.6987643 0.3372488 -2.0007257 3.551342 6.5752745 7.701281 1.7528726 -1.5312815 5.252332 2.0645287 -0.464301 -6.3222837 2.417116 -1.3039358 -3.4042654 -0.1783764 -0.6334388 3.4050055 1.6525147 0.84860957 13.7015 5.968486 -1.2562261 5.1107135 1.9827107 5.7572885 1.6573826 -6.267725 2.195084 -2.1036718 -1.2291545 0.23713997 -5.4765973 -0.13353312 2.9046252 -3.151052 -1.1848651 2.6403227 2.4089258 -1.1832106 -0.42193156 2.6755722 1.7588283 -4.028614 2.773441 -1.452663 -5.555707 -10.836687 9.362743 2.985509 4.841913 -2.6643305 -6.009786 -2.8861477 0.9881828 2.124836 -2.0398548 3.0206506 -0.21946853 7.7992635 -2.9065096 -0.8705618 -3.2052956 -0.6599484 1.9678019 1.196072 -1.2046754 5.2281494 2.0367663 -3.4612157 -2.2933521 4.253282 -4.1117053 -10.0759945 -1.558697 6.2497025 2.0932124 -1.3498936 -1.537491 1.6982244 -0.18860635 -4.57951 1.1675147 1.6676141 -0.69443405 9.8078785 -5.8107653 -1.1716765 1.230087 4.993121 6.579638 5.831101 0.5751553 -8.052652 -3.447181 5.531966 -10.189788 8.865977 5.6052423 -7.5929537 4.644682 0.55985975 2.506555 -9.230874 5.5563145 13.900247 5.3842177 0.8719808 -3.6165318 8.94562 9.561921 -5.667867 -0.85975283 0.49173206 2.9944248 13.785436 -6.8172536 -5.0144067 6.6823606 -8.798681 2.2724104 8.362033 0.49156588 -11.397182 3.1463099 -1.6591002 5.113693 11.28565 4.9274464 7.7215133 -5.32145 -9.247661 1.0534322 -2.9861789 -2.4120615 5.6646647 -3.5084777 18.398462 5.425268 -5.9370675 -2.7666214 2.9494295 6.1260514 6.3918095 -1.5018878 -0.7910068 0.66215086 6.9172106 6.3502555 -3.0235257 1.3789369 -2.1993332 -1.4259729 -9.866654 -1.528991 2.4776587 -3.628866 -1.2963471 -1.8547258 0.59982157 1.4128149 5.8340263 2.7530358 1.6764953 3.2455225 -3.9927804 3.3905485 4.1409054 -0.5869967 -0.116937496 -0.38346535 0.2947486 -4.619607 4.3726068 7.5177574 0.8832121 -1.0926206 -0.56008345 0.24379833 3.0077033 5.3997946 0.5187081 2.1146655 -3.6821742 -3.0540898 -0.55822796 2.9595613 -2.2355688 2.3457599 3.294044 -4.5593953 0.5674167 -3.363826 -2.9286342 4.34046 -4.407198 -4.998983 -1.7503717 0.5226533 3.1878552 -1.1629622 3.6539857 4.8678513 1.6001756 0.6204258 -3.5300822 1.3277035 3.9398408 0.4236255 -5.639645 -4.2534227 -1.6163664 -3.2621915 -3.2673483 -0.016855843 4.691941 0.0256408 1.1379331 -2.561554 -1.5023358 0.57554 3.093102 5.028509 -2.2578785 2.6937237 1.2720125 3.5830908 0.12735282 -9.188771 -1.7274009 -0.271178 -3.0136025 -5.2472777 -0.90895194 0.8608763 -2.9703202 -1.6202841 3.4908354 2.4490707 4.7100415 1.2565202 2.2628467 -1.1334623 0.28529513 6.626155 9.778056 4.6511197 1.4490776 -0.6782918 3.5561457 2.2671216 -4.304387 -4.2545176 -1.5596806 1.8934705 7.2777753 -6.8560762 -0.55481255 -2.8552735 7.817731 2.3454435 2.4648597 -1.6657715 10.4199 -0.92547387 2.2509985 -8.386867 1.7460886 -3.9374616 5.5978966 3.7563107	1-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having a galloyl group at the 1-position. It is a gallate ester and a galloyl beta-D-glucose.
51040254	3.64676 10.810974 -1.4782575 -7.04724 -12.308904 -14.528565 -9.883222 -2.5516853 2.5733 11.690689 14.184561 -10.143896 1.0611998 11.125631 4.0860276 -3.1610947 16.638468 -3.9765108 -20.862236 7.1749067 -1.2775909 -18.020716 -10.205948 -2.794453 -13.723898 -3.0184903 3.4359317 23.575975 -3.6146932 -11.896954 1.7265127 -4.500254 -4.2255044 11.877864 16.594751 1.8903139 -2.1970236 10.843227 -2.3332906 0.6251073 -4.9123588 10.778406 11.752029 -11.158964 -3.098807 -12.832472 1.4586705 -1.4348987 -0.96747506 11.124903 16.02386 -7.7182283 8.219184 3.336284 6.9208784 10.532529 -7.3562026 4.2262735 -4.8765054 -2.15899 6.799113 -10.888459 -6.528526 23.953783 -7.8570275 1.1758214 10.729648 6.6922655 9.076843 -0.97854793 -7.135959 6.176537 -15.760875 1.8507468 2.4812028 -4.4212584 -15.941013 21.663605 5.6960464 14.406397 -5.878069 -3.4289916 -0.21874763 13.20902 3.7585204 -9.746423 2.382564 -6.330137 20.786644 -6.741545 0.4238038 -1.9643916 -1.7126429 6.6183534 -5.143436 6.629677 7.22998 6.750734 -4.1928196 -6.2734475 4.5328565 -16.884403 -14.046018 -2.4221578 7.475195 7.4375706 -5.4014564 -19.173763 -3.8755474 10.936015 -7.2620807 2.1801345 -6.0735693 -5.334529 13.174502 -5.9325 -0.45058054 1.5003117 6.679063 11.56969 2.9921446 1.9897952 -3.6927686 -3.9346843 11.978001 -21.865982 19.355175 6.442436 -2.5754926 13.295153 5.989345 0.6051706 -16.770054 12.448589 17.520308 6.1438007 2.1161826 3.3424332 17.431852 15.466683 -7.2635612 -2.3887157 -6.7491245 4.890533 11.589487 -20.03496 -7.9480124 8.145723 -11.311528 -3.448209 -3.0743716 -0.37588957 -19.903143 7.399999 7.4754634 -1.2697791 8.712266 9.828705 13.962076 -12.646477 -14.628756 6.2514853 -3.817389 -9.30916 -8.2554655 -0.12984022 24.5713 13.488762 -20.193186 -5.673688 3.2461078 16.162678 4.334158 6.33724 -7.691467 -7.0808697 7.1913013 16.798962 -4.969276 -0.41577274 -3.5473073 2.8464587 -18.516518 -2.0627394 3.6444995 -2.4766173 -14.82677 6.997114 4.263419 3.4150994 9.668798 7.7441406 6.377814 -6.3762727 6.941229 -2.5996194 21.373207 -0.81657565 2.814865 7.8850193 -2.91635 -1.633034 6.3132796 18.759441 3.473437 2.5995667 10.097074 1.7954702 9.768999 11.150257 1.732471 -3.8310018 -3.9589872 -15.59034 4.2509756 5.67149 -1.0490687 -1.1376109 6.115087 6.579526 5.0868464 -7.5884705 -9.158505 3.454697 -9.283758 -6.196897 0.3675548 4.9577093 1.2145591 9.178002 8.316922 8.247084 2.4361105 -6.361522 1.7343156 4.4869094 2.5731866 -2.2568214 -9.578107 -14.012165 -5.01651 3.7172327 -8.469718 1.0495642 -5.1875772 -6.6312647 -4.5522943 4.0334992 -9.065999 -7.2401657 6.614749 4.397216 -7.2652683 -0.858508 -0.6408397 9.463942 2.363386 -5.7000847 2.9610286 2.387311 -8.475212 -4.673442 -5.299568 -1.0706501 -6.4323225 -1.530144 -1.446458 1.5224451 6.0644736 -2.9012623 0.67963713 -10.259103 -1.0982877 16.085949 10.948225 -2.6513503 -2.1381316 5.743191 -0.23678026 -4.491517 -25.662659 -1.4439807 -6.3658733 8.759904 4.3603344 -7.4891577 -7.856817 -2.0234904 17.049274 4.933679 11.966115 -1.6023647 23.006296 0.86042327 -6.201164 -22.497 4.0380893 -3.9835713 3.52759 15.637891	15-acetyltrichagmalin C is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from an isobutyric acid, a tiglic acid and a trichagmalin C.
2774033	-3.9503846 5.7874217 -5.5595317 6.779515 2.3700004 -0.24873888 -14.9977865 -8.831445 -5.4443784 11.460404 13.870787 1.2195956 -8.300303 16.527063 -11.954393 7.2176137 20.645317 -11.595178 -18.278051 11.2761965 -28.7697 0.82946384 11.342445 -6.4490657 -16.804495 -1.9680657 5.0979238 6.070779 15.217 2.8797784 -13.502922 12.100357 10.411134 16.320648 -3.9012551 1.8707792 29.773373 -0.2689463 -5.6018047 -2.5834513 -9.215941 -8.267707 -2.0032802 -5.9955463 -15.690409 -6.225757 9.546541 -11.193349 1.5572276 -7.029516 8.905179 18.539452 13.040245 -7.0900855 0.87167346 18.054976 6.353367 -12.314967 -7.1311502 -8.927929 18.119743 0.68192554 6.0817413 0.25037462 2.475005 2.3994937 11.160939 2.8327537 12.412017 3.325483 -8.856294 12.616562 0.2685929 3.141105 -6.852643 -8.220625 7.150317 0.87899894 19.298252 -12.608744 18.782185 -1.9162889 -2.463788 -2.4333 11.285635 -12.306115 7.461428 6.472081 18.367468 6.0841875 -18.24805 -24.567768 9.219191 0.40522337 -5.681732 5.5878696 13.984694 -2.4929094 -4.122416 12.118091 15.317577 0.8413456 10.489672 -3.2166786 -12.737052 13.471766 -1.840011 20.519903 4.136915 12.3833475 -13.883131 0.0759612 4.710312 -7.0263357 -16.705328 -7.2285914 -22.030836 0.8333049 1.0656745 -3.0173626 13.995256 -15.449289 -12.644602 -8.074886 -8.122043 -8.557335 16.453337 14.326568 0.8609452 15.817305 7.2897005 -13.702702 -23.476982 14.545506 12.5825 12.349727 3.423594 -7.9251003 1.2932383 -2.6101716 -0.0076894313 10.140576 14.303825 22.060488 15.252029 -27.763859 -11.914818 14.338338 -10.204164 5.176824 -6.448969 -18.340319 1.571993 17.919493 -4.2983613 -7.23807 9.906714 15.543951 -1.7805009 0.25500876 7.054064 -1.5109334 -5.3434305 2.1319864 -17.500631 -5.3099885 20.094357 -6.0061064 -6.542765 -6.5070415 -6.787078 0.9174051 19.75386 0.35218644 22.740015 -20.167082 22.31464 -0.23174235 -1.4726338 11.152055 20.048845 8.080993 0.45026976 -7.840869 18.374302 4.1914616 -18.394258 3.2275002 15.034225 7.8127317 27.065304 11.772901 2.9197626 -24.084387 3.819799 -0.68179053 7.841633 -7.1278086 -9.24528 16.810228 6.490874 8.713197 3.3100047 2.6256382 -2.3647816 4.8069096 -13.494724 -11.256696 8.876817 4.15255 -7.5365267 8.046597 1.8713367 11.999974 17.272503 9.846585 -9.998616 9.829866 -18.84769 0.2558065 13.140028 -10.446717 -7.971467 -15.988815 -8.721488 -9.46631 -3.3624358 1.4730333 9.45689 0.4478879 14.493998 29.50641 7.77594 -4.0742836 2.33954 11.29845 -7.312704 11.681171 3.6016562 -6.1975393 3.0207887 3.2317839 -2.9231496 21.734865 -0.010459602 1.6012889 13.510204 9.41074 -19.165758 -4.0135775 3.3704677 20.157974 22.225191 0.9330752 -19.847351 5.252097 3.8843322 -13.051728 3.3507116 -2.154942 -6.9006042 9.478397 -3.4233294 -1.2442368 -6.8193545 -12.990442 7.153521 -3.8683422 4.985744 -1.5065027 6.154386 0.535878 15.256132 2.4187114 31.04639 -8.416596 -0.22263624 0.95747083 -5.903816 -8.000461 -19.720482 6.021409 -24.346975 6.9337955 7.334433 0.29950067 -13.765624 -21.144196 -6.901265 11.884569 13.723476 10.673979 12.039665 -6.479684 8.796077 -18.09037 -0.8774378 29.287643 8.889451 4.612626	1,8-dichloro-perfluorooctane is an organofluorine compound that is perfluorooctane in which a fluorine from each of the terminal trifluoromethyl groups has been replaced by a chlorine. It has a role as a blood substitute. It is an organofluorine compound, an organochlorine compound and a haloalkane. It derives from a hydride of an octane.
53480465	5.205239 8.655351 2.9428768 -7.167996 5.0979815 -7.552137 -3.386788 6.8812346 -5.050648 5.8783545 10.677608 -8.879299 2.470215 1.8381741 -0.11860822 -6.280128 -1.0438871 6.2923717 -16.401089 1.5981176 -6.253023 -7.4755135 -1.7845318 -12.475686 -7.9700823 8.604724 -0.28061897 13.397673 -7.5578537 -9.917253 -0.080327995 -6.8657923 -3.3501165 6.9323983 11.730844 8.762383 -3.8291736 18.793808 -2.4378178 6.7486672 -3.7368174 -8.08836 -3.6698217 -5.0113125 -13.645211 2.7323964 1.4576538 1.8568919 -0.78607035 4.265426 11.642254 2.275324 9.742688 4.162611 8.635273 -9.736333 1.306574 -1.0623837 -2.3838222 -6.8801646 0.044649243 -13.494328 3.7944467 15.0012665 5.4518003 2.1086457 1.9045281 -3.7829628 7.0037236 -4.57778 0.3656556 0.6769042 -7.9776025 7.4114447 -1.4326296 3.5391397 -7.3857903 8.048238 3.3916695 5.186759 -7.1722326 -1.3302845 0.44337916 7.487588 0.98044115 -1.2070372 6.9393983 5.806256 16.693764 -6.555283 -0.31840384 5.984109 9.120088 -3.0696542 -2.9165678 1.357972 6.015188 -0.6107028 7.799844 8.153095 7.699325 5.593548 -5.219784 -1.4740039 -13.013789 4.1666584 1.1981224 -2.8125467 6.3529177 13.579001 -8.5420685 2.4983206 -13.763874 -2.3530293 5.4183774 5.2592278 -4.33815 4.6746945 7.3735294 10.013398 16.47047 2.2710888 -9.085456 0.4975668 6.023297 -25.135155 13.618882 17.39808 -0.042550832 12.302925 13.488658 -8.734013 -6.930205 5.771085 10.445918 -0.73535746 6.0800166 3.0620463 18.7488 2.4504287 -8.0236025 1.7104139 -0.046330363 5.846251 16.757519 -19.528635 -2.526304 16.015394 -12.314665 1.3334391 5.139737 0.38980722 -14.324387 2.6005821 -6.0214157 6.5653334 6.272051 15.197611 20.631752 -2.6305804 -12.802826 6.557629 -8.811786 -9.3602495 12.205861 -1.3065307 7.7741275 12.789601 -7.39978 9.934271 9.284939 14.560901 0.53948593 2.0117207 -2.8202624 -0.7707297 21.718676 6.5219836 -11.170914 -14.400575 1.2263771 3.2549324 -7.5796514 -3.5801694 9.297842 5.1581225 -4.791517 2.3443627 4.680473 9.023947 5.83465 18.57954 -2.016407 -2.3099353 0.22815046 1.3733221 2.5121586 7.885058 3.828195 2.555824 -9.226601 -1.8068322 4.3467293 3.9252865 5.528865 -5.225737 0.4206656 -1.232687 3.0328522 3.1860135 -5.49995 -1.2861696 3.9246955 -9.98284 -2.3892434 0.21128562 -5.2410665 0.42519522 14.208352 -4.1714253 -4.3444796 8.049184 -6.6675663 4.8084683 -21.422955 -0.92172736 -7.7320113 0.25007388 -4.2613735 6.8957415 4.3262258 5.649811 -5.100956 -8.00003 3.897102 0.11472145 15.098967 -1.9663732 -8.251841 -2.1608357 -0.783932 -1.2481933 4.987145 -5.783447 6.558351 3.780888 0.36682302 -1.064927 -2.5489168 9.797761 5.894365 2.9231384 1.4586053 1.6251799 1.720184 -3.022669 7.450242 -9.6283455 -7.791411 -5.785641 5.0635886 -7.1701174 -1.3092265 -7.6231914 10.967954 0.021616861 2.1484172 -7.299123 9.336109 -4.994705 -6.034363 -2.0735924 4.2773747 1.3616519 5.5990043 15.61087 -3.558846 -7.6517453 8.455246 -4.849874 -3.2275414 -2.0462098 -6.40672 -1.2879142 11.221503 3.8251624 4.1916428 -3.5098774 7.201616 5.1749115 11.3574505 4.254091 8.829516 -3.8605883 7.70944 -8.96906 0.15214652 4.4619236 5.439354 7.438708	1-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 18:1 in which the acyl group specified as position 1 is (11Z)-octadecenoyl. It derives from a cis-vaccenic acid.
101274325	6.469333 7.9213295 0.40294254 -6.5978594 -8.350057 -6.4958115 -6.039289 -0.90505034 1.2243948 10.783679 13.572839 -14.359426 -6.6248555 15.581581 2.6153066 0.8265786 15.03981 -5.161917 -15.961453 7.1042867 -9.764634 -17.584799 -11.68433 -1.5359241 -12.190873 6.67828 0.48818767 21.175205 -1.592536 -12.943406 5.5673323 1.0206751 -6.094951 10.193 18.096933 1.2888799 -4.4075847 8.42045 -10.818656 0.94903326 -10.04571 3.3347719 16.308659 -5.401414 -6.0803795 -0.772731 1.4166948 1.9352419 -2.9227283 10.062529 9.288636 -6.6777964 7.554155 0.5296043 4.5743055 11.6984215 2.434371 13.597329 -3.114579 -2.8314297 9.108768 -13.795423 0.89322394 21.630775 -5.8827577 -5.228401 7.0991383 4.5965967 2.1705952 -6.1466947 -9.31011 3.9022968 -13.227084 -1.4765894 4.035849 -5.206317 -0.95865625 14.417705 5.8129015 6.8850083 -7.3003235 -1.736146 -1.1688291 12.245342 5.8236895 -10.638741 8.505567 -5.766725 19.343239 -3.9095023 5.9590945 -4.721455 -5.5493593 2.5405822 -0.1803441 12.022958 -2.3910804 7.338058 -7.627404 -3.164865 5.261899 -12.484831 -10.4655695 -0.21932083 7.633896 6.372241 -13.146176 -7.145153 -6.7193165 13.027053 -12.578511 4.122386 1.6480294 -2.230683 11.307805 -9.985609 -2.6725917 -0.13250586 9.62561 13.779131 5.1810226 9.274674 -7.4634438 -0.8795202 11.727871 -16.340322 14.80518 9.260979 -7.4174533 10.132024 5.2536354 2.428244 -15.477243 4.5691795 12.86244 2.3925514 4.166086 4.550875 18.811052 7.685514 -11.479559 -0.6568209 1.6842861 8.413316 4.395503 -12.882753 -9.446393 9.1105995 -6.947061 -0.3112136 -8.703496 -2.1616883 -13.208717 6.499836 9.580842 -3.4112782 7.545816 8.619915 13.628544 -6.411322 -8.503815 2.9602466 -8.34641 -6.8874564 -15.382476 1.374346 15.367335 2.7713997 -7.7042418 -2.7150388 0.8793191 12.345638 0.38787752 -0.2190228 -7.942457 -4.7802687 1.950464 15.220551 -6.0365825 -4.2979345 -7.34586 5.8439636 -11.276185 2.6542075 8.554563 0.4213006 -4.9184594 2.2083678 6.785046 5.9922533 10.283063 10.507887 4.9223266 -10.762861 8.503784 2.7139697 8.794233 0.52418816 3.0885997 4.4093566 5.326877 7.472753 8.720478 11.931045 7.5565467 4.736349 5.4101696 -0.22553307 4.0721836 7.264883 3.800968 -3.919957 -9.210944 -8.920155 2.0942688 4.5375576 0.06964724 -3.4449325 3.2283041 1.1787329 6.501311 -6.7013245 -5.5288377 0.73381937 -4.068934 -11.14175 -6.982671 4.8049755 -2.9481413 14.189956 -1.8830328 0.64207995 3.0782487 -4.238031 6.0549083 0.4640916 6.3618383 0.4211455 -5.7279935 -14.894355 -7.5991564 0.80225575 -4.433687 1.4904656 -3.812682 -0.31847477 -4.900799 7.7010374 -6.4956226 -5.3412714 5.472406 2.11202 -2.860885 6.605813 0.71350294 10.240207 8.7116375 -6.398761 0.7612482 2.9691877 -9.084963 2.2482257 -8.027925 -1.0644529 -4.472129 -3.6976018 5.1137004 -2.3063774 11.414422 -5.6299796 1.3818167 -5.437943 -9.017752 9.174728 13.758327 2.3123415 -4.04239 -1.1025095 -2.7019277 -8.362303 -14.853596 -3.4034138 0.94293237 2.1462436 4.3729444 -8.126122 -18.289637 0.39193684 17.186129 7.317972 8.079802 -3.930038 21.245796 -1.6550213 -8.612656 -21.605238 -0.9486096 -3.7262897 2.814572 10.111446	2beta-methylbacteriohopane-32,33,34,35-tetrol is a hopanoid that consists of bacteriohopane-32,33,34,35-tetrol carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a hopanoid and a pentacyclic triterpenoid. It derives from a bacteriohopane-32,33,34,35-tetrol.
70698143	2.1220305 7.6979356 -0.20243111 -2.6412814 -2.466397 -6.9393663 -5.917619 1.0973761 0.38449997 4.264916 5.703481 -1.718082 -1.9551793 5.4689703 1.8998603 -1.8906565 7.3115816 1.2596679 -10.602068 4.134535 -2.0463822 -7.5502934 -4.9909234 -1.7193528 -3.3430846 0.29115668 -0.12989718 8.0900345 -0.5841026 -5.47685 0.15736778 -3.523386 0.8816292 3.8956635 5.358684 1.6598786 0.6787719 5.283179 -2.6970007 -0.31082508 -5.5410523 5.2513537 6.1373863 -3.1977243 -2.5446377 -3.1820624 1.9627438 -0.5343889 -2.580678 3.4681501 6.8292804 -2.3534253 3.9654007 1.1225618 0.8012047 3.5782282 -3.3661773 0.91222036 -3.5775955 0.90342355 4.256033 -2.6563094 -2.4437668 8.009789 -2.2632644 -1.064806 1.606959 3.1990595 0.81871265 -1.5577408 -2.6013556 2.6861422 -4.600575 2.0791283 3.4912717 -0.98949254 -4.2739277 7.839756 2.667735 5.982111 -1.4704752 -2.9197788 0.7346744 3.6010134 -0.782673 -4.196096 2.3735557 -2.5864165 7.9021144 -3.2708776 1.5835959 -1.6885489 -0.9533956 2.0880067 -2.6603105 2.1482549 1.0474688 0.46678585 -4.6524577 -2.9017885 0.53447956 -4.803399 -5.937017 -1.7592684 5.1687603 2.788225 -0.64439344 -5.8823795 -1.0804584 4.4979067 -2.2739165 -1.0405222 -0.14324978 -1.7475618 8.942835 -3.9716487 0.21300855 0.6966143 3.0997527 4.952862 0.9945254 0.40689576 -4.943751 -1.4530838 7.965635 -10.540985 6.9693203 4.7471194 -0.882993 4.933084 2.4069166 2.270578 -8.66434 5.120537 10.4229555 3.5765615 1.300326 -0.26557782 4.7570295 7.923847 -1.122908 -1.5098147 -1.1602025 3.3097703 6.644656 -6.115398 -4.658631 4.7056446 -5.190385 -0.2465244 4.0427713 -0.89612794 -8.555872 1.6106855 0.15940683 1.132004 5.5239363 2.3855474 5.345458 -6.633805 -6.0754595 -0.34100568 -4.54604 -3.3489761 -0.17690656 -1.7153606 13.402509 4.4218097 -8.089662 -2.8161893 1.2379373 2.5090823 4.4404116 -0.85869694 -1.1114422 -1.5924274 4.839671 4.1275496 -3.3183775 0.83459246 0.37263688 0.59780264 -9.080132 0.42581975 3.0100732 1.6688735 -5.7708344 2.2130938 0.24486014 0.1084481 6.0763454 1.6992667 1.2205641 -1.5176818 -0.35400295 -0.17423892 7.0782766 0.71655977 1.3554746 2.0705845 -0.6157688 -4.0669136 1.0987552 7.112417 3.4881852 1.4604133 4.305896 -1.1159906 4.2331753 4.757711 0.875067 1.5459303 -0.82858014 -4.949071 2.9363253 1.2986096 -1.1218945 -0.9311549 1.0805207 -0.49910802 2.4601579 -4.496277 -4.423725 0.9977048 -5.979323 -2.330671 0.2342765 0.16434637 1.0100228 0.6841576 2.6142864 3.9471931 2.9551487 -0.8786281 -1.4766629 0.391213 1.4594557 0.42162126 -4.2207203 -6.014243 -0.74559784 -2.498489 -6.1959257 1.4308715 -1.3007909 -4.1798096 1.5184289 1.2659552 -4.410866 -1.7675275 4.298801 3.830962 -1.1073519 0.041085258 -0.8867784 2.750906 4.1190443 -3.833655 -0.49819604 -1.8839935 -4.869155 -2.4892018 -3.20651 0.74683034 -3.315406 -4.3618116 -0.24281663 -0.46720454 2.5505342 0.40996456 1.8818178 -1.9257631 0.50531995 7.241075 9.279422 0.6838728 0.769056 1.9907552 -2.3296776 -0.33448535 -7.796959 -4.899335 -3.347566 5.358702 2.4843042 -3.8388762 -2.847591 -1.6909071 6.995097 1.777168 3.852665 -1.6810198 11.921949 -0.028899116 0.42280036 -8.406679 3.2518606 -2.7474458 2.445148 6.806075	Paeoniflorigenone is a terpenoid with formula C17H18O6, isolated from several species of Paeoniae. It has a role as a neuromuscular agent and a plant metabolite. It is a benzoate ester, a monoterpenoid, a cyclic acetal, an alicyclic ketone, a bridged compound and a lactol.
71627274	-2.373169 3.9843254 -4.786152 -4.5851893 -2.2487872 -8.19954 -4.113925 4.0950956 1.6343014 -0.42076808 7.3900514 -10.720338 1.3728102 13.347851 7.333272 -1.0705993 7.798664 1.531165 -13.758465 4.401883 -3.1846457 -9.460512 2.5109725 -7.2996674 2.8277454 -1.1997367 -0.32892734 9.729244 -4.3558207 -5.0946484 -1.7530799 -1.0915884 5.260899 6.4161634 1.1460041 7.5345073 -0.78066915 2.4366174 1.9478935 -1.0626097 -1.1379266 0.41168144 -1.070246 -11.269744 3.0078976 -0.6644157 10.098428 -4.4831867 2.197285 7.666947 7.563581 -0.9577861 2.9403434 7.823415 -1.9468187 2.7110503 -8.439356 -6.139699 -2.401648 -1.702018 -3.645418 -2.2839012 -3.457634 0.32986715 -4.194138 -0.5408335 2.9327812 6.624103 -4.1625404 7.522083 6.8822427 -0.6323098 -1.9269608 -2.5485291 -4.3264823 -7.1579266 -8.758092 11.844457 13.54627 12.522767 0.9670239 -6.290334 -0.35208273 1.5573274 1.2375782 -1.1891079 -1.9002182 -3.544499 10.46629 -5.026551 -2.7360954 -5.4680643 -1.9501731 0.27107805 0.9593354 3.9486423 3.7273984 0.74513704 -6.977564 1.708291 -0.44099128 -11.350748 -10.665513 -2.3688035 6.307549 -0.9922731 -1.2260656 -4.175853 1.8167714 -2.7239425 -4.8769145 -2.3923595 -2.4048016 -1.2542474 8.683241 -4.2302084 1.874498 -2.7189374 3.9712737 10.094437 6.7210255 -1.0383657 -7.227011 -3.902835 9.87316 -6.7082443 8.038084 5.835496 -4.777851 2.2629855 4.518795 1.5827537 -11.842141 -1.5772876 14.461777 8.038882 -1.5172998 -4.596358 7.2549553 12.572558 -5.6244 -3.5193279 -6.9146433 5.39054 10.855622 -8.310893 -4.602415 0.72508436 -7.655182 1.2343279 10.411141 -4.0871816 -20.330345 3.6101818 -2.6280794 1.4758456 9.490573 1.7011251 -3.469268 -9.3642 -2.979502 1.2386539 -2.814905 -2.9125931 9.621936 -6.497573 11.929603 5.3097067 -3.1940782 -6.488034 -1.6354892 1.1865861 7.9940195 -4.0081863 0.50815594 -1.9343421 5.865182 2.1870942 -2.1368773 5.5033493 5.9188776 -3.5882778 -10.898738 -5.0816813 2.253219 -3.7679186 -9.168893 7.111187 -0.3760799 1.8153149 5.3910217 1.7534407 1.8627205 0.8983431 -10.516298 -3.3020694 4.974778 -5.0942864 -2.135072 -2.7664587 0.88602626 -10.785058 2.33929 4.2771673 -2.9559019 1.4980251 0.11609352 -5.3201675 7.0769124 2.4978354 -0.89482224 11.384097 0.727284 1.2597021 6.3557487 -0.99284494 -0.29280674 5.5737634 0.69596666 -2.9612021 1.3156173 -8.219725 -6.921422 -0.7180824 -7.9176316 -2.3792634 9.040667 -4.8978543 3.1274056 -9.107863 6.220852 12.529568 3.7785416 -4.3629217 -3.4804096 -0.96478397 -2.7973123 0.44501725 3.442457 -3.7928839 -0.10415861 -8.583216 -8.4114065 0.43790692 1.9401194 -4.9579396 5.6891212 0.7395667 -2.72069 -0.15440615 4.03453 7.1449065 4.273176 -0.19073227 -4.194553 -1.9256012 5.102106 -6.2091146 3.6242642 -8.833161 1.1716715 -9.680231 -6.781985 5.0939884 -8.574757 1.9395893 2.6948218 1.4937943 0.522658 4.4189715 4.4003778 -1.677257 2.0572872 15.7819195 10.821185 -2.2232702 5.823246 5.5738997 2.2234263 -3.226059 -12.595212 -7.966447 -5.699304 7.9344697 8.418948 -8.316171 3.0705936 0.42048395 9.183653 1.5946501 0.991903 0.6928897 8.057596 -3.1652477 2.3632405 -7.458809 5.521919 -1.4457625 3.6277509 6.8784056	Tetracenomycin D3(1-) is a hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is a conjugate base of a tetracenomycin D3. It is a conjugate acid of a tetracenomycin D3(2-).
54692812	-0.3347299 2.7444887 -0.6244583 -1.5297356 -3.7187743 -6.362695 -0.83446 1.2699051 -2.5559208 3.1762946 2.595629 -3.6055 2.1793914 -1.635134 0.8041105 -1.841699 2.5580063 -0.6788618 -5.45061 2.9566412 -1.1365206 -4.450514 -0.57580674 -7.258434 -2.4914877 0.5136254 2.7746134 5.7644606 -2.618607 -4.9036317 -2.6782463 -0.7655318 2.2193017 4.456447 3.0781755 4.5555882 -0.35506377 3.3878613 2.4753554 5.583597 -2.7638462 2.2940753 0.049197942 -1.0575453 -3.118375 2.2877095 -0.097190484 -0.24789539 -2.363349 0.55031824 4.044868 0.7034653 0.26759094 3.8029695 1.868643 1.9117503 -0.6581999 1.2369208 1.0846872 -2.3690653 1.2748295 -2.694816 0.38663587 3.696522 -4.4683647 3.038034 2.6544266 1.5727525 2.55548 -0.8169265 4.491011 4.516336 -5.3455963 -1.1681751 -2.7054875 -3.1498103 -5.107169 1.5997182 1.7304891 2.9776747 -2.8787832 -3.7251635 -1.7051383 3.0846584 2.80307 -3.7894943 -5.242298 1.288952 1.462988 0.69582826 -0.06438847 -0.77540654 2.0053477 4.2765207 -1.4350474 -0.017696105 1.3760557 -4.1073003 -3.4744253 -0.9494744 3.0453985 -2.2746108 -3.8168943 -3.6325967 -0.99004436 0.023725137 -3.6716588 0.5757798 0.18003473 2.4904335 0.61168027 -0.5361529 -4.3191643 -2.6780922 0.08489755 -1.5816187 0.20964569 5.1388454 1.2373009 4.2624044 1.0168991 -0.7356744 0.52013284 -2.1630583 0.5790821 -2.730484 5.377705 4.565511 -3.291496 1.111138 1.233028 0.6655241 -5.71947 2.8466003 4.6597495 1.1893206 -1.1599717 -0.9840498 8.868941 1.7277143 -0.72378093 0.7577215 -0.92263466 3.8915787 5.221337 -8.486586 -3.5896647 2.3501582 0.01175265 0.96590495 -1.1499135 -1.826902 -3.3992386 1.5692197 3.0366251 0.70058465 5.255757 2.329929 5.052916 -1.79171 -6.800482 1.810034 1.3775824 -1.9811956 -0.033529893 -3.1695342 7.4615483 5.2673926 -3.9017487 0.016167186 -0.23407125 3.0364485 2.6031308 1.517945 -0.7856592 -0.10265968 6.3487415 3.674028 -2.2888176 -2.6214554 3.1490104 -3.8646894 -7.1875353 0.27037233 2.0791988 1.4411342 -5.450319 -0.26258618 0.46692723 -0.21259083 4.6633987 3.5874422 4.1419697 -1.2951362 -0.5974527 1.8506736 6.778977 0.21065065 1.5385864 -0.6730543 -3.8497608 1.29199 0.068453506 3.9338274 -2.003373 -1.9939457 4.5354214 -1.0260366 3.4482324 1.8400586 0.43480867 2.381918 1.9979059 -1.8571016 7.211603 -1.5210238 -3.161543 -3.439247 5.143554 0.32305086 -0.3385618 4.237499 -5.2042265 3.5010042 -5.2335024 2.155624 -1.4566153 5.1707277 -1.2478673 1.6065619 1.3242855 3.4224124 -3.4435391 -1.0892394 0.15172115 -0.37925008 0.16606906 -1.7407823 -5.5374894 -2.3800917 -0.39107978 1.2332641 -2.0413015 0.61833084 0.15741672 -3.4982574 -0.9355178 -0.026310265 -3.9989443 -0.77146864 4.91998 0.4021238 -1.8487712 1.7718987 -0.67540234 -1.1277312 3.8606336 -1.5246459 0.4703806 -2.1250763 -0.51805794 -6.0472865 -0.8674582 -1.7271174 -2.014927 1.2876326 4.6360693 -0.013083853 1.7369839 -2.858063 -2.023766 1.6031108 3.609488 4.1201534 1.1386654 1.8324261 -2.639741 -0.4925534 -2.211182 -0.49393034 -4.5894094 3.1485088 2.1033194 -1.4765635 -0.36740386 -1.2295117 1.044415 0.38117987 0.9504272 1.3294134 6.3177156 -2.706038 1.2491338 -1.1700053 -1.0259326 -3.1041324 1.0424424 0.09837583 6.0091314 2.9638546	(2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid is a 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid having (2Z,4E)-configuration about the C=C double bonds. It is a conjugate acid of a (2Z,4E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-).
91848902	-2.3271275 9.6331835 5.842348 -0.01698343 0.9293037 -25.047789 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.154688 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.8504305 -6.4560146 11.793383 2.688532 -0.2751307 -14.779299 3.5481265 -2.700586 1.7725741 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.5018768 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306706 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.128675 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.7237253 1.2086354 -8.1484165 -18.997438 14.4773445 -2.0348852 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675826 2.2456665 -0.8849634 -6.885982 9.922898 4.7550173 -0.0877838 -4.3583045 11.021787 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041644 3.8765008 2.604258 3.9227138 -8.300025 8.10163 6.9527087 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.7663039 4.587366 -12.976498 18.285799 26.465322 6.0833225 7.574935 -4.065649 17.140242 16.221905 -10.916314 0.7550254 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721073 -15.527658 3.4320884 12.275759 4.8924313 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642932 -0.68687254 7.006269 -2.8649328 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892763 -3.8947146 -3.8307428 2.0962121 14.157765 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463151 -12.124666 -0.4190532 1.3232121 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376395 7.742531 6.6075087 2.2565205 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733725 2.5199404 -1.0915827 6.8574843 15.635999 7.175483 -1.2477546 -4.081863 0.68873054 -0.17064294 10.499932 2.9981654 -2.367713 -10.282071 -4.9093747 -6.9835734 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173733 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.6558532 -16.437561 -7.2368507 -5.533235 -3.2487824 -1.653499 -1.4371341 10.916009 3.7739248 1.3952419 -8.576841 -2.7598069 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.997362 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372951 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264683 -0.6336344 12.248741 -10.879715 -7.742873 -5.876205 15.016404 5.009166 3.9618795 -6.2984996 21.25006 -1.1056294 5.5612497 -16.945242 -2.047006 -4.920011 9.9335375 4.5754657	Alpha-D-Glcp-(1->2)-alpha-D-Glcp-(1->3)-alpha-D-Galp is a trisaccharide consisting of two alpha-D-glucopyranose residues and an alpha-D-galactopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp and an alpha-D-Glcp-(1->3)-alpha-D-Galp.
135926598	0.4062848 18.898056 -1.4789467 4.0302615 5.8018546 -23.500229 -3.6197412 11.362724 12.5017805 7.0119915 5.9325666 -16.413004 -3.6766481 18.423258 4.826828 -3.9864116 3.2098405 0.16389334 -31.183056 13.331981 -15.076358 -10.906864 -19.984968 -7.021584 -14.578823 3.4177666 -4.8425255 8.452515 -0.28850907 -11.086973 2.1316178 1.8008432 8.239046 12.389884 20.42042 2.0825653 0.910553 9.658175 2.656779 -8.06966 -5.5161614 4.5416527 -9.963068 -6.6784253 -12.476864 -0.80292225 4.230565 4.855479 1.7559453 7.4964323 12.729499 -7.1036797 7.310265 10.851078 11.959643 -7.344551 -1.8429692 -4.85885 -11.25475 -8.504184 1.448526 -2.70134 7.4668765 8.874977 -8.9603 -0.58267796 2.3723607 8.659717 1.1713728 0.1341901 2.14137 4.88348 -19.479996 -0.54602045 0.28759852 -0.08179504 -16.84839 14.59466 7.7968454 8.201536 -1.307149 -11.132939 1.5486128 9.972233 -2.7325177 1.4704316 15.986942 4.9464407 8.403015 -10.73982 -5.279694 -4.4010305 4.9564867 -0.8268629 -8.476463 3.0175245 11.19311 -4.424118 2.8412585 -2.2980843 6.3243527 1.7986887 -17.108837 0.703055 10.573897 -2.8604128 12.072054 0.95292443 3.265229 14.610948 -9.065641 -2.5202093 -7.1092625 -6.2799253 20.399702 -4.4153433 1.9527496 -2.1301947 16.66998 11.279529 16.257454 -3.1419911 -29.480667 -1.5973215 13.899013 -16.679968 29.20447 7.581422 -2.8702147 18.071125 7.7857876 1.2493767 -19.044079 15.75733 32.42616 1.654032 11.730152 -1.5662326 19.91809 19.400349 0.8530394 -6.844498 6.454428 14.113934 23.54651 -5.7670326 -6.9568677 24.34136 -21.403257 3.2438042 15.085422 2.9092145 -33.48883 -0.06958891 -5.3010345 2.3593495 25.391066 14.231686 15.560237 -12.616107 -6.486463 -0.980167 -25.386045 -4.1198964 8.160772 -13.878415 31.407614 10.19091 -6.944533 -5.825764 3.4860632 0.96284246 15.8934765 -12.139837 3.003579 -3.8179765 15.058874 4.4532237 8.915166 8.495254 -5.3008156 -2.4107504 -1.0122296 -9.226825 17.032242 -9.531749 -0.05030033 -3.5267956 5.0571184 -9.565141 20.324423 7.205328 -0.5511 -2.2991195 -8.856655 8.661805 0.7762947 -7.726234 -4.1143904 -2.430652 0.055776745 -11.276686 13.443033 16.326054 7.668149 6.022133 1.8800101 -12.133209 9.497817 9.808743 5.7767577 10.10135 1.1096973 11.083595 4.430662 12.659178 5.145984 9.986758 3.443963 -5.5518327 -1.558779 -26.58251 -6.399583 3.135351 -15.144516 -14.854796 -4.9946446 -10.430536 5.5959477 -7.7101665 -3.5799747 10.333299 -0.41377845 -0.6744578 -1.0792586 0.45638418 15.339806 -2.6335607 -0.34975165 -4.852241 5.0141354 -12.21535 -6.8418264 -2.5749092 7.8954077 -4.0797524 3.0088437 -8.460339 0.14253421 -2.2882779 12.37036 8.308196 4.665138 7.1853356 1.7908666 13.785005 -0.7186776 -24.274418 -6.5748873 -3.5576198 -7.5975184 -7.880153 -6.996606 3.7567072 -1.7028046 -3.230969 6.164982 4.9752464 4.3517723 2.5537958 1.471591 8.674999 8.382888 -4.9210024 19.72863 4.126723 7.711818 -7.6051373 -0.29831293 1.2322402 3.3579342 -10.591796 -6.826896 1.7849633 10.255352 -16.33889 -4.1113825 -5.9490347 7.7593865 -7.672087 5.0968194 -7.867288 15.918564 -8.340875 1.6649925 -12.0463915 -4.9692035 2.7867415 1.8144318 5.4209266	Molybdopterin adenine dinucleotide is a molybdopterin dinucleotide resulting from the formal condensation of the phosphate groups of molybdopterin and adenosine 5'-monophosphate to give a diphosphate linkage. It is a conjugate acid of a molybdopterin adenine dinucleotide(3-).
102515184	6.2678514 6.4990745 -2.470366 -4.2640305 -6.2560225 -6.8376536 -7.3269286 -0.033307545 -0.85588336 11.49909 6.4310584 -9.455887 -0.9430405 13.149451 2.4468482 1.1083442 10.429687 -4.132142 -9.90273 6.6421046 -10.075213 -10.748029 -11.453479 -4.004361 -12.7828245 3.4375687 2.7042193 20.601845 -1.1038877 -6.9753113 1.8004616 0.74831474 -4.175794 8.052772 15.388129 1.2233799 -1.8042713 4.275421 -7.7091594 2.2821715 -5.1145077 0.0002349019 14.156278 0.82325864 -4.5649242 -4.376779 4.386193 -1.4687423 -1.7087975 6.661136 8.35113 -4.82546 7.1735244 -0.49299353 3.3799727 5.7100086 1.8348035 7.513333 0.09390129 -1.3758981 5.3620296 -10.635366 -2.524508 14.9553175 -4.2417464 -1.7140446 4.0028553 3.9642274 4.827706 -6.1353016 -4.4827633 6.147647 -8.513366 -1.6925486 3.3709753 -6.10486 -5.452297 12.338077 4.449936 5.8166323 -5.5689964 -1.180064 -0.5046297 8.875694 4.275355 -8.1932535 4.821389 -5.363782 15.17554 -4.884346 2.6286926 -0.7314724 -1.4194586 2.9487228 -2.9227192 5.7554646 -0.8064276 1.8444628 -5.2193494 -2.1425607 2.2995183 -8.829494 -9.363432 0.22403806 4.488092 4.9623394 -10.189447 -6.545953 -3.7382998 8.253067 -9.7135105 0.8488922 0.6722223 0.81695175 4.7845573 -6.38379 -1.4899642 0.4844296 7.405359 9.592898 5.2280903 3.8528302 -3.1390824 -1.5043826 6.721402 -13.960829 11.245397 6.063312 -6.4684377 5.66027 6.526548 0.22091988 -12.255147 1.4776316 8.274021 1.8160276 4.183113 3.6650162 11.546245 6.7777314 -7.8564434 1.3637978 0.5307919 7.188863 2.6512008 -9.6172495 -5.8926773 6.2014503 -7.98297 0.5952132 -4.9341087 -3.1565166 -9.503677 5.462154 7.8072696 -4.074737 5.1557703 7.27543 8.869507 -4.48671 -8.489675 4.2152715 -4.612932 -6.8200216 -12.336786 -1.8465534 8.217581 3.381894 -4.8139186 -2.8608346 -2.1805801 6.3441367 0.13276742 2.0862892 -3.253003 -4.736125 1.6475233 9.597897 -4.2794223 -1.1887342 -0.88351345 6.5245824 -7.009432 -0.9702794 7.8877945 0.4646092 -4.337823 -0.9768046 4.0107193 5.5684905 8.39861 9.553933 5.368467 -8.265914 2.18594 2.0451682 8.241975 1.2854091 4.2415485 5.4794693 3.2066383 0.63072795 8.274699 9.404268 3.411862 4.476869 4.7237964 -1.7743335 3.6214767 5.7882767 1.2991861 -2.0993664 -7.6054444 -8.1259165 0.8765166 2.6163707 1.0271504 -4.4847584 1.276068 0.06871999 5.0372677 -3.731697 -4.975847 1.9203897 -2.2627294 -6.9407277 -6.3277974 2.9840016 -2.6954083 9.122115 -0.33113626 -1.0772752 5.259168 -3.4508138 6.1017413 2.9681919 5.2768555 -0.20594677 -0.40192845 -10.428794 -8.049675 0.23274295 -1.7611301 0.530761 -4.0474997 1.2593807 -3.5570571 4.957469 -4.5325503 -4.891323 4.6217966 2.099019 -2.2955365 3.5891752 1.2537154 7.7101088 6.89489 -5.4490643 0.20589013 3.3702922 -6.2441773 1.1635599 -6.0229974 -1.9129696 -4.4804373 -1.4515481 5.4555035 -1.8002322 7.044632 -0.9875018 -3.6658967 -3.2253876 -4.43151 7.2464867 8.016382 -1.5939748 -0.051046968 0.58931607 -0.28912473 -8.176789 -13.440842 -1.3081025 -0.87967074 1.427968 1.9377036 -8.067285 -13.48451 -2.5665872 11.08595 5.113597 5.377977 0.39111957 14.366232 0.10395208 -5.2121334 -14.543808 0.53185326 -2.9046757 2.1704302 6.838047	4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol is a 3beta-sterol that is 5alpha-ergosta-7,24(28)-diene which is substituted at the 3beta and 4alpha positions by hydroxy and formyl groups, respectively. It is a 3beta-hydroxy steroid, a Delta(7)-sterol, a member of phytosterols and a 4alpha-formyl steroid. It derives from a 4alpha-hydroxymethyl-5alpha-ergosta-7,24(28)-dien-3beta-ol. It derives from a hydride of an ergostane.
86289901	0.78137136 8.246227 -0.74170935 -5.6193414 1.9922665 -13.140644 -4.6936684 6.0819216 -0.99172914 3.7080803 3.5550187 -8.028936 -1.4360151 4.488325 2.6085093 -2.1846497 3.3992457 2.9069383 -18.47002 7.407062 -8.202044 -9.820725 -2.5155385 -13.311429 -5.6923 2.9517448 0.43599844 12.448953 -5.10625 -7.6772943 -0.73898745 -4.4303703 0.98399925 7.5780377 10.355411 6.7468853 -2.690678 15.445882 -3.4173915 5.5247507 -6.8180876 -0.8848202 0.8931409 -2.60896 -8.546489 -3.365814 1.5189743 2.395015 -0.15104738 12.193777 9.593702 0.64313245 7.742188 3.9863503 6.101774 -6.369068 -1.7962533 -1.0218357 -3.0977082 -1.8856264 -1.2847438 -8.41815 1.2952214 12.286132 -0.24244955 1.8484266 -0.21487854 0.59696114 2.7586384 -2.6135085 -0.6152812 3.9896765 -7.8874216 6.7870502 -2.4000497 -1.3533448 -10.220076 10.431781 3.9289281 9.439623 -8.6158285 -5.0498166 1.6405829 6.575017 1.1330489 -4.7987027 5.357452 0.8433161 14.136379 -5.547222 -0.81808084 2.1251402 2.4118428 1.6898193 -0.30476677 -0.99444145 1.863727 -2.357629 -1.6372039 1.1165004 3.859419 0.2821705 -9.973606 -5.153858 1.4398985 4.783244 -0.36929715 -4.83474 1.0829793 10.085946 -5.7391286 0.17520201 -6.737267 -0.86987555 10.018896 -6.5088205 1.8386586 5.9736624 7.6433916 11.041258 9.824403 2.5732303 -12.639405 -2.8242164 8.2530985 -19.010273 13.263122 11.463883 -3.8346756 6.680341 12.274251 -4.238513 -12.605035 9.792829 14.228451 1.3898237 2.0269494 -2.981699 13.418132 8.600612 -8.761933 -0.08803734 -1.0492964 7.165556 19.10199 -14.605943 -5.968994 12.787671 -12.355929 4.4964094 9.365833 0.2183316 -14.479733 3.0873687 -4.158586 4.453008 13.107926 9.47742 15.853047 -6.9453297 -13.688789 1.9567472 -7.799827 -7.0465612 7.207173 -3.7430942 17.88527 10.745026 -9.061643 2.593846 3.646859 8.547605 4.50551 -0.6021998 -0.21300367 -2.4562464 14.355932 8.382253 -11.086794 -10.737962 5.002566 -0.6624301 -9.908048 0.49462855 8.470615 1.2956934 -7.25352 0.48402736 4.0581937 6.135754 10.438111 9.602481 -1.5583382 -0.7474201 -3.4805012 2.898976 5.096812 4.3970323 2.9240515 1.0383071 -5.2671704 -6.750987 6.171138 8.42635 3.4493861 -4.0737705 1.8130383 -0.53809744 4.247007 6.469414 -1.2819116 2.4493473 0.57944244 -8.116197 3.0241868 2.6003656 -7.010798 -0.7603208 5.2039165 -6.3001947 -1.6409054 0.26450813 -6.360243 3.9831338 -18.694193 -1.5710746 -4.9765034 1.4560809 -0.68420047 4.1228437 2.0527833 6.5093503 -1.2404844 -3.5828938 -1.3607085 0.7642215 11.123743 0.65492046 -6.7545037 -2.243504 -0.16840684 -5.245593 -0.688272 -1.5477248 5.6588264 -0.9394121 2.7708037 -2.6338007 -6.05659 4.0219307 8.334853 4.103883 -1.355914 2.11183 -2.4941425 1.2707815 7.2553883 -13.892994 -3.5459852 -3.585688 -2.411161 -6.43615 -3.8169963 -3.1401794 -0.25298482 -2.079871 1.6535592 -3.6029072 8.063829 -1.4860401 -1.4309684 -3.0351717 2.4243886 6.914211 11.833681 6.344351 -1.0665666 -4.4836597 3.6485898 -3.3239856 -7.565152 -7.461885 -3.4436457 2.5615695 8.172929 -4.99634 1.4505768 -2.627822 9.7397175 1.1065735 7.17467 -0.5646683 13.96452 -3.3447206 3.3465366 -12.502904 3.471447 -1.8708384 5.7810607 8.428385	Ibho#24 is an omega-hydroxy fatty acid ascaroside that is bhos#24 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#24 and a (3R)-3,14-dihydroxymyristic acid.
4097103	8.55248 12.244823 -6.0234966 -4.338211 -5.4850607 -5.8108354 -12.006837 4.7830777 -3.3402581 2.3277764 9.918811 -10.928121 -1.6979411 18.29158 4.480223 0.47507593 13.09732 4.635398 -6.8700914 8.578065 -8.968709 -2.2609162 -9.420868 -9.02106 -0.20897469 2.0814972 -2.5964324 17.83345 -3.0581803 -5.332763 2.08506 -2.9706876 6.565523 9.05571 6.881871 2.0899982 4.2257934 3.2319064 0.73907304 -1.7552431 -8.5398245 1.6953667 7.6510477 -8.8293915 3.958302 -2.084228 11.400442 -10.912085 -3.5779023 1.2273891 9.58863 -4.0973477 2.6535575 6.202238 -2.0509424 5.3358903 -8.332206 -3.1290064 -6.119432 -0.15996757 2.3577733 -4.0533237 -8.113397 5.0405154 0.09529601 2.188496 -0.4347657 4.519611 -2.0173573 3.8809218 3.614245 1.2645987 -0.31778577 -7.8292313 0.9871915 -6.3269553 -7.0548377 17.022343 17.189964 13.585721 -1.4096495 -9.649449 -1.5828872 7.681527 3.91654 -7.3378873 -2.5243216 -6.4058547 21.04022 -9.070343 -0.7574147 -8.661937 -6.324116 0.4942585 -3.9529011 9.678718 -3.022601 -2.8363473 -9.672689 1.3294494 0.4053756 -18.571943 -13.550837 -2.1697168 6.741515 2.2557619 -4.2256393 -8.268958 -2.1341636 5.8606315 -2.598987 -0.52964544 0.299785 -0.9231306 15.682891 -6.8052998 2.0965352 -2.0923371 8.881013 13.686689 4.115189 -1.9090039 -7.0437217 -1.2760583 14.638028 -11.898063 15.253319 8.110552 -1.0246912 8.597419 6.8733788 3.4557846 -21.588217 5.623683 18.127417 8.467791 2.50404 -2.711783 5.5638943 13.228349 -4.926228 -2.2862337 1.0706885 8.847098 4.3129196 -5.8236036 -8.795498 7.243273 -5.1759043 3.5863843 3.8581114 -4.6263885 -16.80558 0.6322579 -2.7994895 -3.3639038 8.165058 -0.40871915 0.75662285 -8.701997 -3.636478 -0.43057662 -10.856633 -6.254922 1.4000825 -11.895244 12.760921 6.073113 -3.4162476 -5.0146756 -6.062833 -2.3802109 9.044626 -3.6010754 0.065344214 0.31353045 -3.190961 4.9342566 -3.684439 6.04769 9.694218 -0.6662346 -10.848448 -3.8439815 6.0101123 -5.390313 -7.807576 5.7076445 -3.8065777 4.871737 12.0377245 0.98240995 6.318992 -0.48504493 -12.867885 -2.949942 6.1442018 -5.6307197 -1.0834861 -0.21098387 8.245163 -9.710685 4.3710685 6.6705394 3.6192484 7.3197465 4.2197905 -5.251333 4.6434264 8.233627 -2.1806328 7.511778 2.2613673 1.1817265 12.923197 0.09182247 1.2407572 -4.8975306 -2.6954312 1.9496937 11.061749 -11.186469 -10.351104 -6.7637844 -7.4153976 -5.4811287 6.745166 -9.159895 2.7147071 -5.241383 1.4567236 6.2355976 7.73205 -3.3538191 0.9588751 3.4787498 -2.9122412 2.131943 2.3868556 -4.0071554 -2.0517678 -16.94073 -15.035574 3.1758475 -7.5627584 -5.444086 11.691664 7.3979325 -6.2832003 -0.20740634 8.056452 11.315126 12.931989 0.040048867 -6.316867 2.0552514 9.077023 -8.128632 3.9056983 -14.985394 -6.1531696 -2.7447119 -9.063082 4.7803392 -17.709661 -4.1153054 -2.799611 -0.16294745 6.52974 8.0983715 3.8934252 -1.3775269 2.7461143 21.487896 13.840964 -10.835837 1.960418 3.8883843 -9.732869 -7.815354 -18.482876 -10.55196 -10.337341 7.5438633 5.1771135 -12.141895 -0.10997574 -3.1599343 7.5098057 1.2252887 2.742895 0.66317445 10.976803 -3.334187 2.523555 -10.944558 3.584562 -3.2818353 0.929562 10.349248	5-carboxy-X-rhodamine is an X-rhodamine compound having a carboxy substituent at the 5-position. It has a role as a fluorochrome. It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.
3810823	0.72140706 2.5755744 0.97390366 -5.554716 3.4122562 -5.4391212 -1.9902198 5.995495 -4.4474564 4.1236296 5.99151 -7.5151987 0.2519229 -3.256273 0.37554196 -6.0767546 -1.7958548 2.5804765 -8.456078 1.3731647 -7.4633055 -4.741987 -1.112589 -11.495369 -0.95850307 6.3881855 2.2789948 5.8559723 -7.1329904 -5.370782 -1.2256752 -4.127365 -0.93455374 7.340237 3.8798637 5.887799 -3.9518921 12.849857 -2.2807558 6.116559 -3.1163878 -7.016454 1.3499233 0.2739923 -9.597663 0.4121797 -0.30030924 1.4232323 -1.9339362 7.0962934 4.86304 4.390492 5.728698 5.4566875 2.5701745 -3.6146734 0.6632376 -0.044126317 0.13449053 -3.8074656 0.1052538 -6.6019053 2.029465 7.620527 2.3587708 0.25580102 -0.06037593 -0.9295205 2.3819745 -0.44318885 0.80061364 -1.9865398 -3.3921945 4.256643 -1.9098662 -2.0077271 -1.8028969 5.183325 2.4774337 3.02656 -4.309916 -3.6572204 -1.4657528 6.3239937 2.1151068 -0.8405151 -0.23738064 3.1829658 9.616568 -3.636595 2.0292969 5.2415175 2.1426218 1.6605126 1.0885165 -0.60433203 3.675756 -1.8421102 2.694364 6.897851 1.022316 4.840674 -5.3620944 1.2910414 -5.6593156 3.8693962 -0.17027389 -0.008168161 2.9530993 7.8985667 -8.389985 4.2035947 -5.20085 -2.043736 1.5515263 -0.72515184 -0.07526638 3.8083036 1.5307508 10.743194 9.556582 2.6448379 -6.795708 -2.7728715 3.7270274 -10.0023575 7.0317297 5.8337317 1.6007953 6.3099933 10.190902 -5.82134 -2.5609415 5.093488 4.7871532 -2.790918 4.85029 0.9622109 11.232727 0.59714776 -6.142096 0.61995494 1.2575567 4.2121735 10.26893 -10.756343 -5.573929 9.1713705 -6.0032125 1.2280023 4.3371444 -2.3554592 -1.933764 1.4346184 -4.742595 2.1829584 6.1253147 6.8541913 11.638167 -0.9468222 -7.854659 0.9148518 -6.8352103 -4.377325 6.6482263 -0.7188677 5.1687174 6.572175 -5.9300785 4.3308997 3.91656 6.630143 -0.06491968 0.895827 -2.0128033 0.12972273 12.073029 6.507937 -10.664165 -10.890167 2.0241587 3.2767768 -4.463021 2.5247488 6.484944 5.5334635 -1.0890965 0.7808745 3.791399 6.729993 3.7346609 11.073142 -0.9429355 0.8543569 -1.5080891 0.037226632 2.7455192 6.0500236 3.1896386 0.10757825 -6.450093 -4.572587 4.8628654 5.427355 0.33493763 -4.5241237 0.6847874 1.6124312 0.5421899 3.2759972 -4.2038717 -0.051628813 3.5461633 -6.3046227 2.3255467 -0.35420793 -6.4909525 -2.6191168 3.9256122 -2.762802 -3.4197276 5.496698 -5.997685 4.224209 -12.327112 -0.16496976 -3.3139586 2.9550986 -3.958712 5.5490913 -1.509615 2.9781783 -5.5624943 -3.378122 0.7501645 1.3404776 8.96543 0.78720695 -3.8429568 0.8015655 0.29187918 -2.0867336 1.8425379 -1.4258245 1.4713634 2.2842922 5.1652327 -3.67111 -4.31078 4.877591 5.819794 0.6499624 0.30316105 1.4034861 -1.787556 -2.9742458 5.5108356 -5.774808 -4.8760443 -4.6634116 2.335157 -6.1249895 -0.26415062 -2.090752 4.2151523 -1.784675 1.7567133 -2.776978 6.806644 -1.5309957 -3.837423 -3.2419944 2.2632148 4.470386 3.1832204 6.0928926 -3.7463443 -3.897383 6.2487507 -4.23905 -5.7566414 -1.0178318 -2.1858373 -0.5851157 10.266012 0.7475139 2.980365 0.36341214 7.7700324 3.9826849 10.278523 -0.5018467 5.9716005 0.17607088 1.7981986 -6.9512844 4.0965505 0.54065067 6.072331 4.8338523	N-tetradecanoyltaurine is a fatty acid-taurine conjugate derived from tetradecanoic acid. It has a role as a mouse metabolite. It derives from a tetradecanoic acid. It is a conjugate acid of a N-tetradecanoyltaurine(1-).
53262746	-2.2558737 4.4105554 -5.0917335 -1.6206338 -5.2970195 -7.956383 -4.831825 0.22308221 -0.15634984 3.3762589 3.6330204 -8.29567 -0.5723143 5.577033 -0.6894653 -0.81898654 4.238505 0.6958122 -9.52155 2.9146333 -2.9119644 -4.024143 -4.8828115 -4.84056 -2.4966772 -1.8141525 1.3649948 10.248827 -3.5764556 -7.1316733 0.029995926 -5.3168793 -0.388506 5.455818 4.5575914 2.754101 -0.83958304 1.1912812 -3.127461 0.955449 -0.106621 5.542582 3.0096312 -3.7370405 -5.664653 -4.0594454 3.264551 1.216356 1.2336016 2.5918474 6.9305067 -3.0008316 3.3765247 3.7277808 -1.5213789 -1.004831 -1.1988617 -1.8267447 -3.8980596 -3.024413 1.3348122 -0.8897622 -0.5684201 8.593399 -5.573026 0.68151283 4.776042 3.458638 -0.20395444 1.239929 -0.896502 4.5725036 -6.155862 -1.6493475 0.5343586 -4.170566 -7.5379596 7.3749657 7.416871 9.032013 -0.039136514 -3.5465536 0.14671771 8.266147 0.26675442 -3.0877202 4.060668 -1.9664032 10.700457 -5.2365932 -2.3361406 -2.559822 -0.44183585 3.3811736 -4.2449155 6.567319 1.7222217 1.1719222 -4.9061255 -1.7790008 -1.5815498 -4.753214 -7.3624816 0.12485116 4.9751997 1.1295694 -1.028844 -6.2564373 -2.907658 8.322336 -2.3063776 -4.6546307 -6.497271 -2.9953363 8.058855 -3.2028725 3.3371284 4.352584 3.4637294 7.0654283 -0.32378674 -0.5002129 -4.7099485 -0.013479769 7.0565705 -10.281428 11.135131 7.1178927 1.3941479 6.4939637 8.113154 -2.4186063 -11.598082 6.581483 10.597494 1.4862266 2.0674126 1.1336912 7.593342 8.876991 -3.114117 -2.3410392 -1.7035 4.5263257 10.9966345 -7.457333 -4.5787864 6.1940265 -4.568367 -0.9918246 3.4281127 -2.1967874 -14.175936 2.0045066 2.5065389 -3.3723526 5.7631516 2.8376937 5.6899996 -7.1954193 -6.921718 1.0839355 -9.889109 -4.274151 -0.66769105 -5.2410035 13.745222 7.3000546 -9.431822 -5.1324153 -0.8681463 5.1955085 7.8282723 1.1121339 -0.58723927 -5.6735873 4.9854326 10.326121 -6.286106 0.07167621 2.4709172 0.97145945 -6.6347218 -2.3278852 4.0218983 -2.4546862 -5.550409 7.3668785 0.548203 1.5670893 8.679464 3.0321522 3.2273836 -3.3348446 -1.1944947 0.6987341 5.475329 1.9236697 1.0065328 2.836104 1.2969155 -6.950963 1.2118021 6.7249274 2.1338303 3.1910982 4.9502487 -4.427135 4.369727 3.423065 3.5429296 1.3953846 0.75331986 -0.19090219 4.0111 3.3345728 -0.5065087 -0.08734185 -2.0701735 -0.24913281 3.9466655 -8.117964 -5.830038 -1.6890169 -10.350865 -1.8558239 1.9642528 -1.4665842 -2.5834422 1.553394 3.6107435 7.2648883 0.689066 -1.9371506 0.6031633 0.5004471 0.9598142 -0.27531278 -2.1539106 -4.003826 -0.9597612 -3.4797456 -4.1572 0.7500999 -1.3460181 -3.636739 2.5046518 2.0764213 -4.6706967 -0.5663935 8.225679 5.694772 -1.050812 0.13254876 -4.2905564 2.4974315 3.2165372 -3.7903256 -0.29770574 -2.4800763 -1.5974231 -4.822999 -7.523332 0.7026879 -6.293022 0.9388286 -0.74716926 2.1218598 3.6119733 1.5181551 2.3958879 -6.5142565 -1.869654 9.8564825 8.334065 -3.849012 1.6005216 3.3066914 -3.1349254 -4.400161 -12.58093 -2.6993523 -5.6178765 4.847816 4.728908 -4.2009983 -1.1833731 1.1149431 7.230747 1.0906998 4.3678837 -1.6930802 12.199207 -4.055732 -0.13395767 -9.674459 2.1782784 -1.2599338 0.9472179 5.8714185	Protubonine B is an acetate ester obtained by the formal condensation of the hydroxy group of the fungal metabolite protubonine A with acetic acid. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is a member of acetamides, a dipeptide, an organic heterotetracyclic compound and an acetate ester. It derives from a protubonine A.
72391	-1.6627743 2.0181265 -0.9719429 -3.8695197 1.0318725 -6.4085937 -5.2058563 3.9253168 -3.788515 4.4709816 4.6844225 -7.712529 2.669289 9.368038 5.3200145 -0.30775863 5.5306616 0.7384417 -8.15786 4.0794563 -4.484427 -7.299638 -4.184536 -8.636437 0.8420191 -0.36798093 -0.94026524 10.2936735 -1.4576682 -1.6627176 0.63056105 -4.056319 3.8900065 1.5414189 0.17528601 2.938249 0.060694654 4.987375 -1.4688551 -0.6254308 -4.126115 0.18258005 4.5193906 -2.8931751 0.7259829 -4.809727 7.4029264 -4.6739306 -0.79278356 6.011296 6.742874 -1.1535867 6.2630177 4.4349537 0.10995978 1.881934 -6.393621 -2.667871 -2.0006802 0.51584977 -2.1833155 -4.220631 -3.744171 4.6096106 0.47137266 0.82100064 0.7132489 -0.83971 0.96200645 3.4715526 2.0905156 1.212924 0.20415494 0.8214977 -1.4284624 -3.1494498 -8.040966 9.148672 7.323256 4.6927595 -0.27209604 -3.2019932 1.8333337 0.29711628 1.5374182 -2.1723437 2.0948212 -2.8147283 10.40658 -2.6659517 -1.2018075 -2.159965 -0.4773682 0.41611254 -1.5009228 0.27621776 0.6224701 -0.53138053 -6.0601516 -0.47548497 2.069637 -7.1117263 -9.655361 -5.5076256 4.6865363 1.9039614 -1.4379267 -4.5640907 4.4807467 1.8302826 -2.796127 -2.995091 -4.7156596 0.8387325 5.5713534 -4.8047657 2.71327 -1.6859548 3.9748695 6.764416 2.8588288 0.3838976 -4.13597 -1.380419 7.3491926 -9.0800705 3.6312504 7.705941 -1.5590141 1.4712567 3.7495954 0.48317397 -9.146311 1.3830204 9.01417 5.4073853 -1.4880058 -3.3272524 6.227316 4.1540623 -3.5990493 -0.17361876 -0.36248904 6.368039 8.536813 -9.580147 0.6122167 -0.34750438 -9.997052 2.3544033 5.4341483 -3.243396 -12.423223 2.5889463 -1.0238467 1.6956927 5.6970162 2.2577229 1.581049 -6.6966214 -4.3802366 0.88283837 -0.34579876 -6.654069 4.7544703 -2.7526565 9.570717 4.259726 -1.2967871 -2.9884791 -2.1119785 1.8663355 6.700983 -1.2373137 1.400659 -2.088513 5.9049807 1.3360115 -4.253229 1.9904326 7.4847183 -0.4945469 -7.7484784 -4.0110626 7.3590164 -0.46459532 -8.280792 1.2965069 0.45937473 3.1643846 7.715303 -0.39750302 0.10467781 -0.09142771 -7.0304146 -1.2445853 5.517533 -0.16338508 -0.0022476837 -0.7007413 -1.0220058 -9.223358 3.4202063 2.7281358 -0.79145706 -2.7896898 0.24634966 -2.349912 5.2547307 3.623402 -0.48454264 5.3624277 1.7679307 -4.1483936 4.3853726 1.1852775 -3.2112615 -0.117912084 0.85628283 -3.4568517 3.7786417 -3.3240485 -7.29215 -0.6369125 -9.650937 0.5805091 4.383929 -1.1829773 -1.2877941 -2.7894773 3.3681939 5.9902163 4.4970436 -3.8089337 -0.7829063 1.3426291 -1.760928 1.7520915 -1.1507926 -2.8739681 1.9160196 -5.699325 -4.592687 -0.8359448 1.0396312 -3.514497 1.9038228 0.031023547 -4.945759 1.3642409 3.0204928 8.618606 1.944968 1.2621942 -4.03418 -0.4014296 5.374715 -6.5916 -0.8489665 -7.423946 -1.002459 -6.9107857 -3.9984205 0.8315378 -9.268183 -0.4435249 -1.3735776 0.82596374 1.0566576 4.514631 -1.6648383 -1.9835427 1.0123541 9.775567 9.293071 -6.662609 2.0128875 5.9396515 -1.4368715 -1.8185424 -12.197758 -5.817828 -7.0922546 7.25147 4.1954336 -5.869718 2.7046685 -2.2694325 7.9933996 0.47246808 3.9151573 1.6944402 6.565806 -0.9314714 2.165939 -5.8268385 3.8317637 -2.0806801 1.9981958 6.33087	Anolignan A is a lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a lignan, a member of benzodioxoles and a member of resorcinols.
29182137	1.255638 8.254062 -2.7788665 -5.3036423 2.2932289 -6.561062 -13.45223 6.5926013 -6.228266 4.6925964 8.154029 -9.025994 -3.0354824 12.175181 2.7972376 -3.325126 5.8278656 1.8364633 -6.8256316 5.94184 -6.825327 1.1331198 -6.499664 -9.275831 0.5695599 -0.45363674 -1.338684 10.38732 -5.122097 -5.211843 -0.19705696 0.1565816 2.8900795 4.9966955 0.35343972 3.7352955 4.8167415 4.086018 -1.0535643 -2.7136958 -4.5080814 1.5850452 5.1152377 -2.7120419 -3.2291524 -2.485389 10.180565 -7.4270372 -0.39678493 2.133644 8.029079 -0.70488536 4.713998 2.356658 -3.9190958 -0.13794968 -3.87684 -5.5333724 -6.7358885 -0.8967049 2.1016083 -3.194877 -1.5414517 5.0297503 -0.7720539 2.957832 -2.0669394 -1.4836379 0.06899686 4.180342 1.2428236 0.4594239 -2.5372758 0.8123176 -2.6460721 -0.77633953 -3.3556137 11.8865185 9.056163 8.075252 -0.19649565 -5.7043967 2.955207 2.3720808 -0.31639302 -3.925594 3.0832396 -1.5535662 13.039054 -5.4619856 -4.070432 -8.957275 -0.82009053 -1.1963958 -2.3821275 2.0147629 -2.992083 -1.460154 -6.3565483 3.2880406 -3.2666972 -6.1736445 -7.266208 -3.8056304 3.9221416 3.138836 0.55780506 -5.2966948 1.2221304 5.724688 -3.4477572 -3.3684642 -5.7275615 -3.7579792 11.17165 -6.841263 1.7430923 2.8040266 3.5047555 9.402557 1.4294429 -1.3498468 -5.3579316 1.8115318 8.921945 -8.452863 8.794511 8.775869 1.0794613 3.4001052 5.5954747 1.2924609 -12.007388 5.1586075 9.9786005 3.723748 -1.8521947 -3.726868 3.2563276 6.8610992 -2.1432455 0.28059 2.3445215 5.664645 9.929325 -7.0352416 -4.2147603 5.7579217 -9.144213 2.3444104 10.565139 -6.1623316 -10.154557 1.4690816 -3.4267251 -0.15059747 2.3307793 2.78133 5.2867036 -8.486745 -3.0218787 -2.5572224 -8.657852 -4.92987 5.4129543 -5.618462 13.077914 4.705778 -2.6925085 -1.4240004 -0.549699 -2.588676 8.555356 -2.4710088 2.86013 -4.1324086 4.020406 1.2874266 -7.6095366 -0.024116054 8.987555 0.5763528 -6.440851 -1.5037444 5.8551807 1.6380568 -6.8134923 4.4757123 -2.8214025 0.89751554 12.865522 -4.5929017 0.35756767 -1.7421826 -6.5633783 -2.770849 1.6183265 -0.23365629 -0.14877404 0.4269556 3.4075608 -9.167856 -0.3152794 2.6360772 1.7920092 5.0059385 1.9690261 -2.6439543 6.6642976 4.990132 -0.58912283 7.2183776 3.4846838 2.534623 7.258003 1.6116356 -1.3762791 -0.14563245 -4.2030783 -2.6549776 5.415329 -11.732635 -9.527989 -7.16886 -8.237124 1.2486397 6.7280564 -4.590589 2.0064335 -3.5275574 -0.29121065 7.143983 3.7870212 -2.6817932 -2.003502 1.4201062 -2.5106184 2.464602 0.3816462 -0.8883357 2.1648762 -9.632589 -9.227437 1.0530175 -3.0149703 -4.82347 7.443696 0.7657079 -8.91644 2.151836 6.4427137 6.8016896 10.375762 -1.1412804 -5.5504804 1.6512048 5.4680924 -5.167943 -0.8044809 -11.449737 -1.8507464 -2.9648545 -8.566073 6.453404 -9.1087475 -1.4769895 -5.317978 -0.08190179 1.7658769 6.7795033 0.39458722 -2.1248982 1.2673061 9.123014 15.350865 -6.291052 0.16726483 3.9609923 -5.4721613 -0.36707655 -10.538348 -7.208914 -4.9869947 7.0315332 3.7068114 -4.5732317 3.9140763 -3.135495 4.883144 -0.26571876 1.7871718 1.0040519 10.339223 -4.7241945 3.7590995 -8.534161 0.98413885 1.1769946 -1.1581888 6.403446	1-(3'-{1-[2-(morpholin-4-yl)ethyl]pyrazol-3-yl}[1,1'-biphenyl]-3-yl)ethan-1-one is a member of the class of pyrazoles 1-[2-(morpholin-4-yl)ethyl]pyrazole carrying an additional 3'-acetyl-1,1'-biphenyl-3-yl group at position 3. An antagonist at LRH-1. It has a role as a LRH-1 antagonist. It is a member of pyrazoles, a member of morpholines, a methyl ketone, a ring assembly and an aromatic ketone.
40468138	0.87663835 2.3859339 2.2782774 -2.9486628 -3.3396254 -5.962783 -0.8356145 1.1945794 -1.194628 1.2361152 4.0749106 -3.1091204 -0.11505711 -1.6264694 -2.125374 -1.5732863 -3.4286952 0.14361866 -2.7657228 1.1376998 -5.59076 -4.449044 -2.9918065 -3.3255978 -1.4975241 2.298582 1.8811686 1.0720239 -0.50969535 -3.1318488 -1.237591 -5.072882 -0.45004216 1.8077445 2.4135103 1.5686938 -0.5683247 1.8450197 -0.045724817 5.740201 -2.7907171 -2.5510693 -0.38302994 0.024495065 -1.5043395 1.9832127 0.54747045 0.63045937 -3.076798 1.7245777 5.54387 0.37246174 1.3099878 2.0696154 2.766417 0.052693747 2.1249616 0.029651806 -1.6331712 0.5731659 0.23857695 -1.1560873 0.6511444 1.1535149 -1.6509119 1.6117435 2.5672364 0.08144426 0.76988405 -0.54545647 1.5384588 2.9984593 -2.5938735 -1.7683175 -3.3842895 -0.7811208 -2.5675642 -1.3257668 -0.9383065 3.0004818 -2.2223635 -3.6717637 -0.86763173 0.9546535 1.1713372 -2.9953873 0.18108478 4.1216893 -0.34535417 2.6957917 -0.5795106 -0.23580913 -1.5830508 1.1744189 -2.5784223 2.7023683 0.73416716 -0.36457324 -2.713774 -0.6495539 2.2461536 -0.51914793 -2.3973525 -2.6637268 -1.1040816 -2.29816 -1.2986166 -0.49941808 -0.5185694 0.76359653 -0.7901385 -3.1156175 -1.4112432 1.1080391 3.4097981 -0.31798688 1.1250255 -0.033346802 2.8323755 0.69907194 2.9262621 -1.2762054 -2.9304233 -1.5749433 0.09560083 -1.9703921 3.6021292 5.037748 -0.064540796 -1.0191818 3.027505 0.5330434 -3.031224 1.0817604 2.2241383 0.66482097 0.7679532 -1.4124533 5.1664352 -1.4294028 -0.37525314 -0.76859707 0.9623212 4.0606217 4.3255568 -3.1672308 1.136409 1.7698967 1.0976677 0.3008141 -0.44213003 1.6173953 -4.150185 -1.7519879 2.174882 0.4904285 3.8580992 0.77700067 1.0613827 0.4376092 -3.404138 1.8091091 0.21542072 -3.345685 0.6480827 -4.53438 3.3587255 0.73368657 -2.8917043 1.923328 -0.74692756 2.783962 0.60738075 -0.64182514 0.27799487 -0.84434897 4.1415343 3.1660428 -0.5043364 -5.4081197 3.1476758 0.26087505 -3.1761847 1.0863988 0.2438599 -1.4874282 -2.3513765 0.93248606 2.244495 2.5204804 3.4539835 5.176938 0.75979817 -0.90748143 -3.2683728 1.3410509 1.3354435 1.2092091 0.011943638 -1.301781 -3.1705196 0.9248201 1.5420725 2.2759724 0.27740926 -0.65198994 2.0425603 0.9343145 2.3227262 2.0800517 0.3589363 -1.3669264 -0.722824 1.0262362 1.7447052 0.7566327 -3.43466 -1.0928128 1.5057662 0.49495864 0.54215264 1.227744 -1.3082596 1.2384915 -4.611347 -1.0689386 -0.46127367 0.08071534 -3.2946668 2.3635588 -0.26923501 3.1906197 -2.2484226 -0.43699363 3.028244 -2.0143118 1.9930831 -1.3592037 -0.011051387 0.58400816 2.3112543 0.26878226 -0.944037 -1.0586421 2.3745177 -2.221227 -1.7318211 2.1928961 -2.556452 1.1050596 3.423213 2.1039605 -0.78632283 3.1555316 -1.0878758 0.087586 2.1686225 -3.2711277 2.1274984 0.42702195 1.8015265 -1.865336 1.0914115 -0.8062573 -0.26428497 1.8208381 1.5718343 0.44213697 4.3929763 -1.8692404 -0.23658714 0.73901725 1.6290299 3.4869723 4.511408 0.27812573 2.4093604 -1.1325535 -2.9702764 -1.491875 -1.0636975 -0.64461005 -2.7064047 -0.26028523 4.0953217 -0.3487525 -0.6094557 0.59057516 1.8171138 0.10984593 6.340643 0.6679038 2.5324023 -4.1404557 -1.3867399 -3.2836962 -2.2876291 0.08946782 4.4527626 0.7639828	(3S)-3-hydroxy-D-aspartate(1-) is a D-alpha-amino acid anion which is obtained from (3S)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group. It is a D-alpha-amino acid anion and a dicarboxylic acid anion. It is a conjugate base of a (3S)-3-hydroxy-D-aspartic acid. It is an enantiomer of a (3R)-3-hydroxy-L-aspartate(1-).
50909887	-3.2589006 7.3772144 -3.566808 -4.612993 3.978527 -7.3514357 -12.679598 2.7376244 -5.4323587 -0.030383011 8.132661 -8.4196205 0.91174376 7.586067 2.8526044 -0.29710087 0.23670696 1.9760878 -13.240925 6.0740047 -9.557245 -1.2738008 -1.6073754 -8.31808 -0.17513739 2.117445 -3.395049 9.311686 -1.5413045 -6.8727007 -3.1678727 -4.0245876 6.741718 5.4273224 0.093593076 6.483998 5.119492 1.5132318 1.2059759 -0.50472915 -5.192937 -3.0132415 5.1768484 -4.781693 -5.6333933 -3.9009507 9.969113 -8.145844 -2.636723 2.1981592 7.4873524 1.8078878 7.894935 4.0872154 0.6257709 1.5773504 -4.373253 -6.325756 -7.1956406 -0.5719993 -2.1729813 -1.6084785 1.803475 6.2271113 -2.0264735 3.2351305 -0.47649494 1.416219 -1.8322589 3.420896 0.693481 5.979854 -0.20313676 -0.58745104 -4.1692495 0.66863835 -1.7100364 6.2715774 7.990302 8.686702 2.110582 -2.5174317 3.2787294 -0.51211834 -2.974229 -1.806505 2.6166081 1.2441441 10.55057 -1.8740281 -2.1505423 -8.173391 2.0361855 1.697654 0.1219836 3.5830557 -4.9734097 2.1491969 -8.430126 1.0931702 -0.17044653 -0.5472026 -6.913615 -4.1825047 2.7063794 0.88099766 1.1500465 -1.7406125 0.2650418 5.464865 -2.2826583 -8.836541 -6.083273 -4.575723 5.34125 -4.1144795 5.7156425 3.4855187 1.06306 5.7529373 2.7985673 -4.9385533 -7.8370533 -0.53806955 5.954488 -5.3017635 6.401338 6.5472355 2.5637739 0.70032024 6.0467515 -1.3079882 -9.534658 5.916309 8.6378145 4.297571 -1.6901326 -3.7360454 5.0477753 3.096379 1.242762 1.660353 2.9553318 2.2554243 10.376591 -12.159383 -3.3054678 6.437914 -8.704785 1.5979108 10.567329 -4.892176 -10.894767 0.95587695 -0.5230452 0.23365235 6.580057 0.7315515 -1.3364965 -7.268517 0.0019416753 -1.3050777 -8.288412 -4.65308 3.2979186 -7.4358244 16.8526 5.6159773 -3.8274586 -1.4161487 -3.306322 -3.0582862 9.021874 -2.7336237 5.483577 -7.129321 5.244125 -5.3616276 -7.2683816 -1.6769259 8.655881 0.18299006 -4.850892 -3.485349 8.7813015 2.0483558 -8.961945 3.7999866 -2.865892 -0.5967456 14.264457 0.20425956 -2.2566621 -4.5686717 -5.51138 -2.6162488 1.4599996 -4.0121 -0.7042433 -3.7549906 4.051743 -11.899058 3.7947056 2.3148632 1.4039426 2.0509353 -0.7579245 -3.4595468 8.440064 1.2111523 -3.4880219 9.143527 6.0282393 3.9114504 5.753579 2.0439544 -5.09583 2.709628 -2.7191482 -1.4790202 6.351209 -15.572122 -8.074195 -3.9494703 -8.662536 1.56493 5.5607643 -9.119482 2.659962 -4.119366 4.4100795 10.622311 3.2707677 -0.5092517 -1.9237906 0.8118012 1.1133264 2.9164898 -0.36192736 4.2579203 0.66675097 -9.290827 -4.000595 2.746887 -1.644572 -2.6678045 7.7390323 -0.063549414 -9.057534 -0.0132515095 4.183852 6.826417 7.406374 -3.020321 -5.992529 -1.9639454 4.974317 -3.7301683 -1.3213193 -7.296476 0.19162798 0.7822033 -5.7493105 5.1795573 -6.616296 -2.765199 -2.0511463 -0.1308198 2.7416048 5.6004467 1.7122524 -3.837667 2.3268237 8.848103 15.585686 -7.016914 4.2565966 5.9073834 -4.466913 -0.67531776 -7.475801 -9.669343 -5.5623603 8.008601 4.2552233 0.60292333 4.07499 -3.2256355 2.7237265 -1.9726655 3.9911094 5.7258 4.4407225 -8.069147 5.75298 -1.4296837 1.7737855 4.120691 0.4835689 1.7218802	Butoconazole(1+) is the cation resulting from the protonation of the imidazole group of butaconazole. It is a conjugate acid of a butoconazole.
2725071	-0.60125923 0.30681676 -2.4811454 0.03447695 -2.1038852 -2.7646427 1.3810534 -0.63644993 0.43752337 1.3968385 0.20670113 -1.7923421 -0.66506124 0.9837569 0.6461865 -1.0766772 2.7563617 -0.6499313 -3.2841141 2.1535964 -1.1885954 -4.5841537 -0.5223032 -0.25100172 -1.658769 1.2588285 -0.80502355 0.78525174 -1.1069158 -3.4255366 -0.5100003 0.88283694 0.9493251 4.3298883 3.1287286 1.6560613 -2.1331048 0.60584205 -1.394948 1.3063498 -1.8497654 2.4636996 2.1676254 -1.5219368 -2.0818572 0.28976694 0.75617117 0.6344181 -0.10630359 1.1140213 0.70701873 -0.6881195 1.7942291 1.1058059 0.7536782 3.449851 -0.71793294 1.1682662 -0.709308 -0.7756003 1.7739823 -1.4522505 1.0421134 4.0265565 -4.0234365 -0.01377634 1.609154 3.5388112 -0.99863 -1.2998173 -1.3859028 3.2740862 -5.315264 -2.8541648 -0.17283773 -3.9400604 -2.7347662 1.1354225 1.3473818 3.5754952 -0.75808716 -1.509256 -0.99682665 3.956493 1.692115 -0.9268148 0.43285197 -0.018092811 2.4816983 -0.1979858 -1.739054 -0.8514007 -1.5657951 2.7461002 -0.76873696 2.7515926 0.74320304 1.3462086 -1.656961 -1.3565696 2.3594084 -4.827955 -1.3608217 -0.25429183 2.893067 0.40479404 -2.0323584 -2.4688034 -1.7048723 2.904072 -1.3731031 0.45801935 -1.9081728 -2.1166651 1.3855722 -2.3863766 2.677085 0.60487854 0.2139782 3.1251469 0.66789436 0.040737808 -1.2715069 -0.31726828 3.4076757 -4.4484844 5.1327224 0.4002313 -0.48933336 2.6544616 1.2137835 -0.3940614 -3.6731107 2.9413507 4.7489095 0.4149835 0.30653408 0.24150306 4.826948 2.7945254 -2.506226 0.23363775 -0.0729543 1.1577498 4.427097 -3.1479492 -3.8429914 3.9719565 -2.3089159 0.35537294 -0.14465842 -1.1133009 -2.617342 0.83676666 0.43510756 -1.2343462 3.939461 1.4860739 3.0905023 -4.0337315 -2.272225 0.36607456 -2.8495648 0.69678265 -1.805233 -0.89086735 7.0529747 3.8404694 -2.8098612 -1.9256454 0.5622977 3.2436655 1.5993228 1.4745998 -1.3700873 -2.382712 2.4348586 4.2946305 -1.922525 -0.888677 -0.29604483 -0.58189476 -3.0126922 -1.0668005 1.4585623 -1.133198 -3.3184798 1.7883744 1.047507 -0.3002224 5.858734 2.032639 1.5896649 -1.5638335 1.4250896 -0.7709215 3.110185 0.39223433 0.16255637 -0.34134275 -0.054984614 -0.46093634 2.4146109 4.0652966 -1.0241169 0.07683606 1.8174604 0.364004 0.7123749 1.2836477 2.0551 0.8295729 0.061061095 -0.7984398 3.7209098 1.706998 -1.3793356 0.20495087 0.2358425 0.2524983 1.692925 -2.0684867 -1.444037 -0.9812738 -3.1949382 -2.274202 -1.2762429 1.257958 -0.9914063 1.6270214 1.009571 2.3650644 -0.9222934 -1.0904793 0.03334488 0.52112764 0.24607423 -0.20275322 -1.6064495 -2.3463795 0.31792295 -0.58219284 -1.5465949 1.58771 -1.8376954 -1.7021967 1.2365197 0.6001788 -1.4562467 -1.4549354 2.4278002 1.3970745 -2.8214507 1.0065045 -0.04981113 2.9009094 2.6420135 -1.7011366 0.8757232 -1.1610382 -2.7209337 -1.0419295 -3.633704 0.06403108 -1.4222896 -1.8154968 2.0340405 1.15371 3.471636 -0.8007736 -0.15253672 -0.26169205 0.75989366 3.095831 1.457719 -1.0677794 -0.38648885 1.2444499 -2.0105422 -1.4131577 -2.8774643 -0.55034214 0.5155572 1.4390779 1.1102612 -2.2875392 -1.9916298 2.4288752 3.422775 1.0462017 4.583079 -3.9190183 3.720614 -0.20261797 -2.343908 -5.30439 -0.23526211 -0.22461487 2.5822568 1.308702	(S)-2,5,5-trimethylthiazolidine-4-carboxylic acid is a trimethyl-substituted thiazolidine carboxylic acid derived by cleavage of and loss of C=O from the azetidine ring of penicillanic acid. It is a member of thiazolidines and a monocarboxylic acid. It derives from a penicillanic acid.
16741255	-2.3292813 3.9642706 -2.6390753 -1.4542346 1.1499777 -5.445921 -3.6829903 2.4343996 -1.9679184 -0.7799178 3.203074 -4.9312468 0.88115346 3.8366644 1.3281714 -0.4449144 0.98131484 1.2448952 -9.480871 4.6442924 -4.846481 -3.3383963 -0.38709027 -4.6224456 -0.15294537 0.36096147 -0.8819728 3.7495048 -1.8360217 -3.1626198 -1.6628801 -2.1520836 4.668998 2.5833237 0.81933284 4.048675 1.2198114 2.293519 0.54490685 2.3199868 -1.7752265 -0.1556737 0.03224717 -3.2544603 -3.2744257 -1.0307925 3.6464117 -1.2083759 -1.6108599 2.7329612 3.31011 1.1656854 2.5122848 2.7210035 0.62457037 -0.781586 -2.0460148 -3.109864 -3.7100759 -1.6449096 -2.2691996 -0.3235247 2.255435 3.0495644 -3.3637528 3.3494372 -0.23006685 2.3890662 -1.248457 2.1665359 0.55526334 4.3730974 -2.0402353 -1.326718 -1.7439587 -0.032981906 -2.005049 2.725144 3.9092624 6.864631 -0.0652526 -1.726073 0.48844552 1.3780615 -0.8069665 -1.1470577 1.6733706 0.54593354 4.0013685 -0.18220392 -0.84803545 -2.1741765 -0.72328174 1.7223715 -0.28689182 1.9708548 -1.3846394 0.46375692 -6.247288 -0.31581298 0.3834665 -0.4358951 -4.886979 -3.139556 2.5396116 -1.347485 1.9285799 -1.6564814 0.03209506 0.59576625 -0.042492904 -5.329285 -3.7311738 -1.6213168 3.2148085 -3.2074642 4.6754494 2.1825957 1.3339627 4.9412518 0.93468374 -1.7076881 -5.2901635 -0.040920928 3.8844228 -2.9533806 3.8832514 4.221694 0.45632568 1.088607 6.375077 -0.025274463 -6.045539 3.3570216 6.698039 1.6241732 -1.7371666 -3.793315 4.252439 3.9532223 -1.2428001 -0.119426414 0.68070155 3.7431874 7.5961843 -6.190321 -1.8333366 2.4525316 -5.5903854 1.7548189 5.1286716 -1.6429542 -8.871301 0.76678157 -0.26838088 0.43655252 6.179145 0.433985 0.3249817 -4.871083 -1.3925145 0.67722875 -2.7785 -4.1421447 2.7606292 -5.5969157 8.191315 2.8948135 -1.9231768 -1.8299009 -3.0139105 0.7389014 4.749069 -2.2438543 2.0842745 -2.719006 4.879915 0.09240535 -4.060334 -3.5287719 6.64298 -1.8356807 -3.9276214 -1.6826545 5.7379246 0.62627876 -5.2116003 1.739709 0.0049873088 0.01325669 7.6430955 1.393894 0.5300672 -3.1094434 -4.390135 0.2551263 1.9833063 -1.1235323 -1.5526724 -3.108472 0.09190764 -7.340742 2.5694516 0.055891104 0.16650002 1.2396299 1.2868123 -1.1973832 5.284435 1.9536532 -1.2931509 5.9274006 1.632455 0.7990947 4.848801 0.857727 -3.6895607 1.4058716 -0.062536575 -1.6749096 0.9841553 -3.8182247 -3.7607563 -0.57105935 -6.498294 0.16707124 1.1753634 -3.503154 0.70931804 -1.0891733 1.3614616 6.072529 0.29903176 -1.3484988 -1.1808863 -0.026452864 0.7894455 -0.011735242 0.235756 0.8430783 1.0963188 -4.232445 -1.8217211 0.82005805 -0.40371016 -2.836991 1.7935783 0.20180741 -3.3130271 2.0701811 2.4968529 4.026882 0.70385456 0.069456905 -5.0872555 -0.2802633 4.3075733 -5.0952144 2.1973586 -3.0769095 -0.8491575 -2.7172852 -3.188872 2.310247 -3.7019198 -0.76329464 1.5962429 1.0892816 1.6939056 0.9367427 1.0139554 -1.1732409 1.089058 6.82728 7.787 -3.4669876 2.1953337 2.9944928 -2.1266916 -2.1595392 -5.1422696 -5.390477 -3.6837263 4.398689 3.192657 -2.9143825 3.1446774 0.49448186 3.5983078 -2.0203485 4.0291758 0.7968736 3.6692994 -3.848196 1.2241848 -1.1637032 1.1495515 1.757014 1.4882067 2.3177557	7-chloro-D-tryptophan is a 7-chlorotryptophan in which the chiral centre has D- (R-) configuration. It is a 7-chlorotryptophan, a D-tryptophan derivative and a D-alpha-amino acid. It is an enantiomer of a 7-chloro-L-tryptophan.
20848943	7.522554 5.3874497 -0.7425863 -3.71412 -4.6299872 -7.8977666 -4.19124 1.2130646 1.7738482 9.556934 6.033438 -7.376127 -2.297571 8.471031 0.4552916 0.72522855 9.350594 -3.6040256 -10.105183 6.2095466 -9.049884 -9.625083 -9.422334 -3.0344036 -10.007776 4.45363 3.498383 16.057375 -0.9568937 -7.575919 0.28257826 1.1814141 -1.8091009 7.940687 12.646025 -0.56409925 -2.3809202 5.7658024 -5.924518 2.6094196 -7.6547737 0.12087023 10.776905 0.32034367 -3.7669284 -1.5082256 2.934451 -0.30573618 -2.2791758 6.628018 5.936337 -4.361312 6.9863753 -1.0685602 4.3105884 5.343715 1.2095437 6.608824 -1.7430435 -0.6540921 6.852677 -8.119919 -2.1482322 11.565516 -4.44009 -2.9279122 3.2891998 4.5501857 3.3761363 -6.3389306 -4.791937 4.231982 -7.799732 -0.034099966 2.916412 -6.336336 -4.355814 8.494718 3.3431053 3.7543938 -4.180505 -3.463929 -2.0248444 8.014818 2.8642533 -7.9690056 5.8323164 -2.8341453 11.867936 -4.5602555 4.370351 -0.61987513 -3.4417715 2.4913929 -3.7677102 5.4793806 -0.35146663 0.8521382 -3.9019291 -3.0463195 2.5448399 -7.653449 -9.625433 0.011604629 5.4927387 5.0029764 -9.0512705 -7.0725875 -5.84305 9.156028 -9.7280035 2.6469643 5.4836555 -0.20897932 7.824099 -7.141837 -0.15975767 0.33286193 7.048519 8.163046 5.657434 2.6402154 -5.7977 -2.6647527 6.1619415 -11.97941 10.77467 5.498013 -6.264218 7.3414793 4.767384 1.5338492 -10.792813 2.9931777 8.614574 1.6335634 6.8720813 3.1898196 10.665686 7.27855 -6.9488783 1.7844999 1.8541236 5.899576 2.8200622 -4.9507394 -7.25169 7.601589 -5.534663 1.2063493 -2.520418 -0.8290397 -7.886173 1.4663668 4.915918 -2.5573418 8.742623 5.633932 8.524545 -3.1709144 -10.858949 1.7554197 -7.4916806 -5.016505 -11.755397 -4.1077037 10.565068 3.6104677 -7.076927 -2.44352 -1.2803572 4.7267756 1.7059016 2.4313207 -2.973988 -3.45788 2.3074927 11.197623 -2.7461221 0.38466132 -2.1827173 6.2573023 -7.2126493 1.4120103 5.410049 0.18367913 -0.3030868 -2.3728669 3.4960108 4.964818 8.871835 9.148246 4.5769577 -6.842174 1.073643 4.5522943 6.5747275 2.144957 3.1430216 3.9755435 3.2593594 2.4102938 7.4021053 8.440748 5.0867333 4.4519506 3.305233 -0.044213325 2.4416015 6.866842 0.85563093 -2.6907253 -7.2594156 -6.2276664 1.4865988 2.9264686 0.6456274 -5.178287 -0.4412173 -0.50417304 4.315178 -6.2238717 -4.508957 2.2676587 -1.4731668 -8.377459 -5.863788 1.6756073 -1.6579943 6.7211695 0.5651692 -1.7147919 2.8812888 0.6117011 2.5524359 3.5482621 6.9304957 0.16633256 -0.824599 -8.254595 -5.83296 -1.31375 -3.9423091 2.1646228 -3.4146268 -0.27258846 -1.8353727 5.3269534 -3.2210217 -5.801078 5.5710993 1.2099805 -3.557894 4.0978074 0.5465272 8.523794 6.3722234 -5.8022165 -0.96198195 2.848667 -5.3904634 0.7706125 -3.6572814 0.43583974 -3.9776063 -2.463895 2.277105 -3.249613 7.257999 -1.2875808 -2.989669 -1.689413 -1.5237982 5.779545 9.977916 0.682402 -0.11070372 -3.9072206 -2.663509 -6.8194222 -7.7506084 -3.8264065 1.5042 -1.0015576 1.9284394 -9.182427 -11.79835 -3.4394882 10.624421 3.5280573 4.325269 -1.9662187 13.939904 -0.69106346 -4.4543557 -13.558294 0.9980146 -2.4844246 3.8704555 5.334361	3beta,7alpha-dihydroxy-5beta-cholan-24-oate is a bile acid anion that is the conjugate base of 3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of chenodeoxycholate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid.
10639	-2.3223596 2.777346 -2.9749603 -3.1615326 -1.5196196 -5.1825995 -3.954174 1.5064979 0.90675026 -0.22394453 7.268376 -8.567125 1.5627478 12.183898 5.7061853 -0.41635066 4.9693313 1.818001 -10.3520155 3.8154895 -1.7837148 -5.58502 2.4221644 -4.6332855 1.4351813 -0.9701212 -1.0055054 8.346836 -3.0866075 -3.7003257 -0.096815765 0.24587741 3.3193536 5.1453304 0.29913527 4.805873 -0.8643627 1.7742575 1.1754013 -2.9227202 0.0071104914 1.3004947 -0.7531217 -8.89626 2.6592042 -3.3965278 7.8527503 -4.7152557 3.1444561 5.906088 5.872656 -1.664434 2.690285 4.820505 -1.7467127 2.5301502 -5.8979583 -4.369406 -2.442501 -1.478021 -3.754738 -0.9243257 -3.5487385 1.6163616 -2.0624092 -2.1845703 1.8743206 3.8457131 -2.7324705 6.3972983 4.599597 -0.5364599 -0.68293965 -0.7695218 -2.4717932 -4.847027 -7.1976056 9.991205 9.814405 10.042118 0.8621611 -3.8941824 0.18668681 0.74888057 0.5332602 -0.37913817 -1.0856695 -4.408696 9.66618 -4.2339106 -2.5966246 -4.4566245 -0.95236343 0.28884268 2.0792055 2.854255 3.1202712 1.3156857 -3.8180952 1.0375481 -1.1887708 -8.24297 -7.5646996 -1.2095972 5.3601947 0.5239136 -0.76341975 -5.2597523 1.2244923 -0.31928486 -3.9105556 -3.2807057 -2.6475677 -1.0115385 6.258727 -2.4171913 1.5708323 -2.221776 2.1590612 5.873757 5.0640144 -0.6491599 -4.8976083 -2.0845375 7.9407625 -6.161054 6.5656075 3.3694415 -3.4872477 2.1084063 3.393878 0.5460871 -8.302707 -1.7617713 10.257604 6.04655 -0.9308414 -1.817599 3.7584386 9.510943 -5.3769655 -1.8055484 -5.061333 2.5218678 8.21079 -6.50281 -3.600247 -0.5150308 -6.071994 1.8135661 8.384964 -3.3554857 -15.397652 3.5540726 -1.5784458 1.6938535 6.2050376 0.99905026 -2.086447 -7.6468496 -1.9404073 1.3332005 -3.1032524 -1.6371346 7.737803 -4.246754 8.83269 4.813384 -2.095762 -4.569387 -0.25755697 0.6473019 4.9337983 -2.5899415 0.94050246 -2.6583085 3.6393178 1.5517602 -2.04375 4.538232 3.9764304 -0.85516095 -7.1701984 -4.4292665 2.21308 -2.9855654 -7.1371336 6.1545563 -0.6630589 0.8475449 2.2274957 0.53786486 1.6812487 -0.3024374 -6.9673305 -2.6431127 3.0509183 -3.9278908 -1.1247945 -1.0041147 1.8907806 -7.7581143 2.1257734 2.4813929 -1.450828 1.730306 -1.8758626 -3.5789433 4.691152 1.2366484 -0.5371231 8.853596 0.76273626 1.2721114 3.673561 -0.086562134 -0.21041825 5.4536777 0.09389375 -2.5666065 2.3856258 -7.8489013 -4.4962707 -0.80007964 -5.958618 -2.2305124 7.38861 -4.1978188 2.2687497 -7.0316877 4.8359313 10.095643 3.4605415 -4.5912333 -2.7010207 0.070611216 -2.2932355 0.2217522 2.424997 -3.0855567 -0.6837448 -6.4846787 -5.8776674 0.06444226 0.4390765 -3.6841085 4.3845654 -0.6701592 -2.004918 -0.48286623 1.5132742 5.9534574 4.520609 -0.48458484 -2.6280775 -0.96353096 2.2571988 -4.281155 2.1165361 -5.931155 0.39212465 -6.72572 -6.6160917 4.136739 -6.068834 1.1930842 1.3559558 1.1414223 -0.27333802 3.9556916 2.7090845 -2.7960486 0.42556888 10.4086485 8.772317 -2.5860019 4.810316 4.61836 2.9607282 -2.2213225 -10.362133 -7.168702 -5.9046774 6.912638 7.150012 -5.7593136 2.7267628 0.011375532 7.4751925 1.4042903 -0.7013484 1.2284571 7.0747538 -2.4207017 2.0552342 -5.4601874 3.3931692 -0.91539025 1.5662516 6.5094676	Physcion is a dihydroxyanthraquinone that is 9,10-anthraquinone bearing hydroxy substituents at positions 1 and 8, a methoxy group at position 3, and a methyl group at position 6. It has been widely isolated and characterised from both terrestrial and marine sources. It has a role as an apoptosis inducer, an antineoplastic agent, a hepatoprotective agent, an anti-inflammatory agent, an antibacterial agent, an antifungal agent and a metabolite. It derives from a 2-methylanthraquinone.
9800166	-3.0156386 5.6804214 3.5641901 -0.6514531 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491925 -9.85235 -4.6197805 -7.0799866 1.8131325 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.540404 -1.3663774 1.1469702 -2.9379935 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.360733 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.485527 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575234 -0.31283566 3.6748881 -1.4741966 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363133 7.9330134 3.0964508 -1.5401484 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112284 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.599884 4.240383 19.136164 -6.9346957 -6.9823737 14.022782 -11.135212 1.7245347 7.4723024 3.354646 -8.94769 3.8204677 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.11566678 6.7783012 2.022514 -1.7408845 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.9268894 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.262736 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139659 3.34362 3.1219788 -5.7398686 5.0520372 5.6644063 6.941477 0.3446012 -12.434986 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347847 0.9374967 0.6401539 1.1638668 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.8830566 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.9872847 -4.9175014 -3.110266 10.607903 3.3706925 4.9934726 -5.549119 15.249858 -1.4909295 3.4862492 -13.641368 -1.9073099 -2.919517 7.5373664 3.6764088	Beta-D-Galp-(1->4)-D-GlcpNAc is a disaccharide consisting of beta-D-galactose linked via a (1->4)-glycosidic bond to N-acetyl-D-glucosamine. It is a glucosamine oligosaccharide and a member of lactosamines.
573718	0.569327 3.395838 0.355236 -2.5428395 -0.1854794 -2.3524187 -4.787631 0.21962267 -3.0646553 1.9020886 5.075551 -2.8756394 1.0408651 3.3075776 0.9925991 -1.5563319 0.9659446 0.014268562 -6.17758 2.5919921 -2.521644 -1.1183915 -0.91098636 -2.9800115 -2.4988723 -0.5012673 -1.2086467 5.1990557 -1.728493 -2.9773223 0.15898004 -0.9404192 -0.66785175 2.8331206 2.3296006 2.1504276 0.28543338 2.7805514 -0.43261263 -0.6936371 -1.1823579 0.90535164 -0.14196703 -3.2677503 -0.5914322 -3.0909472 2.5461984 -2.2438703 -0.34097517 2.9325 4.34306 0.08462571 2.0560026 1.2196752 0.26723018 -0.644571 -0.7097602 -2.6196618 -2.915787 -0.9309046 -0.8216396 -3.0845397 0.48961407 5.1818705 1.1025527 0.8154417 1.2743236 -1.0880067 2.2790549 1.1842539 -1.3482885 1.7210441 -1.083099 1.7934632 -1.6879317 0.5374087 -2.7036874 5.1122775 0.6385449 3.5467577 -1.1301645 -0.7195098 1.207884 0.8447325 -0.24837539 -1.255951 1.4573221 -0.00260318 7.390481 -1.1518027 -1.4603626 -1.921071 0.94136566 0.4781936 0.43525493 1.8318192 0.28097683 0.9764392 1.0776763 0.3978191 -0.3641116 -1.5893873 -1.8990376 -2.698096 -0.12703903 1.2278979 1.3995345 -3.3082798 -0.007355407 2.1164382 -1.643674 -3.058727 -5.011839 -0.78757614 2.3289397 -0.8131013 -0.6040342 0.8923643 1.3744942 1.9707996 2.403698 -0.4314935 -2.0190055 -0.34842777 3.6120098 -6.411365 3.8063662 3.5205443 0.67824537 2.0326948 3.9887526 -0.34904405 -2.9644234 4.327053 3.174081 1.265783 -1.5634829 -0.15171297 2.1313798 2.07741 -2.1084013 0.33651835 -1.3983308 1.0387143 5.401798 -5.891102 -0.11921174 2.3201144 -3.4878867 0.9718803 2.4793272 -0.13525347 -4.644486 1.7127037 -0.06840833 0.71785265 1.523847 2.8164983 3.421013 -3.727992 -3.1650589 -0.286609 -1.6791551 -3.0983808 3.1659236 -0.46918342 5.738671 3.2069998 -3.2557425 0.39893037 1.5101845 2.0256267 1.3597853 -0.20872726 -0.66963446 -2.4921367 4.6498036 1.4301022 -3.5729263 -2.8466847 2.3895807 0.4164446 -2.965655 -0.007989228 1.9089555 1.0810072 -1.7889538 1.6046178 -0.006086915 0.9114795 1.2497228 0.5372002 -0.12510651 -1.0501531 -0.1352233 -1.5651015 1.7155783 0.016038619 -0.15600258 0.11310896 -1.2863271 -1.7067342 0.3989359 2.7089937 0.8614883 0.16511786 -0.4745295 0.08498293 1.471118 1.6435921 -1.5548939 0.39985028 0.7427546 -1.6052336 0.5359607 1.2831328 -1.798186 1.8128386 1.7715256 -0.7384632 0.90754557 -2.3338199 -2.0857816 -0.1152139 -5.458378 1.1995132 2.0164788 -0.10407954 -0.43413085 -0.5193847 2.0260673 3.522686 1.086891 -2.3381777 -0.018816233 -0.11979812 0.5394835 0.44436297 -0.67943186 -1.2448305 0.60420597 -0.2959668 0.07518354 -0.41568646 0.74981886 -0.72092813 1.3493383 -0.93475974 -2.2778366 1.5372698 0.44722086 1.3313736 2.3873074 -2.2365606 -0.88426733 -0.35718083 0.7363088 -2.534036 -0.55405337 -1.2811007 -0.13746841 -0.41158158 -1.5709922 0.72027886 0.10005914 -0.40975124 -1.9430518 -0.057486624 0.792191 1.504825 0.19998044 -2.60656 0.85589445 0.991379 5.953282 0.32681775 1.0063776 0.42433318 1.7888862 0.3965788 -3.5988865 -2.5495439 -3.6575782 3.8526342 3.969074 0.36207083 1.8563838 -1.4268794 2.6859286 0.7420348 1.3714033 2.467031 4.7508397 -2.3287418 2.2126203 -3.451547 -0.77770966 0.8242501 -0.9899801 3.683201	2-(2-ethoxy-1-methoxyethyl)furan is a member of the class of furans that is furan substituted by a 2-ethoxy-1-methoxyethyl group at position 2. It has a role as a metabolite.
443967	3.1921551 7.6609797 -2.8990529 -1.922 -6.053106 -9.481767 -6.0712495 -1.5071299 4.4586015 10.9675255 9.444827 -6.137165 -2.870351 10.873159 3.8287618 0.45238683 13.6788025 -3.1381474 -15.099626 6.3484917 -6.091831 -15.26023 -7.6967244 2.0406158 -7.6304665 0.58135164 -0.33831593 13.228231 0.5310841 -9.2645235 -1.39817 -0.7584644 -0.7757296 7.6235704 8.547545 1.943922 -1.1566978 8.353319 -5.0993595 -0.30444205 -5.7100687 6.587245 11.059801 -8.060827 -1.89478 -3.0275052 1.6230096 -2.3988023 -3.523116 5.0541935 8.759746 -4.9433775 7.461086 0.13922186 4.1462584 9.09697 -1.6159663 4.1198936 -3.5808856 -1.7050002 10.142734 -5.1547856 -3.7539034 9.965221 -5.342091 -2.4518614 5.6996746 6.4761615 1.612807 -1.3555132 -5.3504953 3.1350856 -10.301374 1.9915324 4.458571 -5.874725 -2.6765106 7.822462 5.63087 6.0029817 -2.3402328 -3.6144135 -2.4728265 8.545584 2.9174042 -8.898998 6.4394493 -1.5861937 13.5828905 -3.9804997 2.932778 -1.9709088 -2.178322 2.111817 -3.8173382 7.6579967 3.7539668 1.1815869 -5.267085 -3.3706746 2.1403286 -9.627315 -8.73002 -1.6350799 5.9198484 3.8958466 -5.723258 -9.029275 -5.674727 11.130072 -11.37004 1.857024 3.90076 -1.0243416 9.196334 -4.0527086 -0.9708535 -0.87405956 4.091244 6.356084 3.6156511 0.9838154 -6.189484 -2.53728 8.659917 -12.488086 10.569579 7.5833097 -3.904781 11.997108 4.889624 3.108241 -11.917763 4.2942867 12.799386 5.883248 5.1755896 3.4476001 10.544044 8.783118 -5.6391377 0.32101506 -1.4239576 4.3816247 4.568146 -10.00172 -8.423828 4.2419868 -4.6586 -0.968392 -1.6332161 -4.0089517 -8.624568 2.172976 2.343744 -0.5621392 9.029927 5.716613 6.3157463 -3.9269545 -5.884486 1.7769318 -7.1370306 -3.9984512 -8.73827 -3.0020807 13.759745 2.7700367 -13.567667 -2.7735095 2.6048203 7.2196 3.9722314 2.2314506 -0.141424 -6.1679335 5.4210405 9.137439 -3.4446373 2.8481057 -1.7825725 5.8872952 -11.499389 -1.5812612 5.3367248 0.8821688 -10.344325 6.5578656 2.4796622 2.7158718 10.2245865 6.779701 5.265025 -6.6361504 4.835497 -0.34938103 12.061151 1.1936119 -0.13369884 3.861883 0.35121638 -1.6650753 3.4724946 7.858065 4.5581756 5.3013062 4.53741 -0.48322272 4.773851 7.7128115 -1.1872294 2.5766048 -3.4064064 -7.364575 5.679146 2.0800238 -3.2476475 -0.20202133 -0.30179572 2.046115 3.961013 -6.4257145 -4.4881387 -0.009673394 -2.7218752 -6.728796 -0.48808035 2.8212385 2.5382535 3.6649876 3.7452612 6.0819597 3.1820505 -5.3677716 0.16208923 5.145505 2.9973311 -0.7622272 -4.0239973 -11.768744 -3.7530296 2.156435 -6.2319865 5.1595693 -6.2176948 -6.016335 1.3402567 5.679326 -3.7703152 -7.2649155 3.335322 2.153413 -3.5294225 2.6619825 -1.1598955 5.8373137 4.3178525 -1.1704276 3.8209713 1.59948 -6.6634417 -0.6582657 -4.6720686 1.6321135 -4.8323445 -5.8704796 1.0840818 -3.0455542 2.4093804 -5.6308813 1.3066136 -0.094778664 -3.7058177 8.531625 11.43464 -0.9749358 -2.8326457 0.4345968 -1.4911402 -4.9451814 -10.69549 -3.4176009 -1.2206364 4.5038724 2.1148424 -6.0586014 -9.757087 0.5037552 8.494065 5.005856 4.168753 -2.724995 15.652911 1.070188 -3.285811 -11.960486 4.719429 -0.7740352 3.716974 7.272805	Betamethasone acetate is an acetate ester, a steroid ester, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a betamethasone.
76956986	-3.4349499 6.3604097 -1.0241581 -3.3202953 1.7932526 -7.184417 -9.675309 0.292858 -2.903283 1.3171248 9.404771 -5.875978 -0.34730726 9.003347 0.23396438 0.63884723 1.8614038 -2.4211144 -13.372317 6.878404 -12.81742 -1.9370916 1.6194112 -8.307056 -4.9838123 -0.69477177 0.024490545 8.115586 0.40664625 -3.084929 -1.979508 -0.55586463 5.3509445 6.7236214 -0.5153965 4.4646263 7.6726785 2.1688042 -0.8807758 0.3889204 -5.348656 0.19590133 -1.3157684 -5.6649914 -4.3514533 -5.5830626 8.351393 -5.65475 0.27999982 2.2052286 8.973332 4.1480465 6.6490583 1.3643223 1.0169889 2.338054 -0.86692315 -5.300068 -7.0093794 -2.4243166 0.5734443 0.4135841 0.3444593 1.8602685 -0.6075761 2.5344207 3.411338 -0.19903629 2.6211839 2.8507295 -1.2638237 6.560235 -2.545189 0.7412116 -6.5369806 -1.308012 -4.018589 4.7849393 8.639472 4.4352775 5.6281147 -3.821461 -0.45220214 -2.074338 0.92212015 -4.1322136 0.71286285 2.539037 10.563708 0.74446714 -7.115836 -11.330557 0.6144434 1.8820266 0.40723586 3.0021281 4.4018717 0.23824936 -6.1680207 2.6346707 2.9212096 -2.4683332 -2.7455635 -2.7456648 -1.3528609 2.7487104 0.19975413 -0.8724363 0.6882731 5.0847344 -4.8582 -5.7406917 -3.007715 -3.1810668 2.0236545 -3.769043 -0.48215738 2.0835042 1.2257802 2.5382726 6.5163574 -6.8379984 -7.886072 -3.6207547 4.9452305 -7.3516693 10.642941 8.2434635 0.39854786 2.0516896 5.8411975 -3.0086598 -11.412246 6.101281 7.8465343 6.8155823 -1.4142556 -6.313309 3.476255 2.7713988 -1.729943 1.3675863 2.523501 6.8067727 11.950482 -13.162835 -2.9268382 4.943772 -6.7561255 2.1963692 5.72002 -5.7202635 -9.451114 3.3752494 -0.19872516 -1.4755051 6.590958 2.5832865 0.9528192 -5.5264854 0.1332951 -0.50928783 -4.706832 -2.958817 1.0838274 -6.6074905 13.435511 2.8369634 -4.8210783 -3.3618712 -1.6701415 -0.64937717 9.460435 -2.268479 7.5040536 -8.528358 7.212973 -1.4678545 -4.360977 0.14427471 9.031444 1.939711 -3.8850741 -2.853196 7.7449656 -0.04524319 -9.388004 4.0794797 1.2889304 2.0572226 13.468227 1.9449172 0.31554383 -6.2868843 -4.196825 -3.6694753 2.597627 -2.441759 -2.8740702 0.8495696 2.1180007 -4.868494 3.604999 3.789645 -0.95122606 3.0148475 -3.2609785 -2.053415 7.4429684 3.9490383 -5.0842195 5.362614 1.6685238 6.0212336 7.2900925 4.7283325 -5.250413 5.9040246 -3.8387096 -1.1076697 6.3512836 -11.723097 -9.5656185 -5.0151067 -7.7949967 -1.9311779 5.9427495 -3.4761558 2.79324 -2.1609168 3.8528316 15.091129 1.8635129 -3.648572 -0.8491129 2.0253024 -0.98648274 2.6703038 0.89568084 1.765964 1.8000757 -3.1481407 -1.5422732 3.6703014 1.0781997 -0.9977997 6.2721553 2.9724813 -7.617136 0.9681638 1.2143797 8.949519 9.024623 -1.3646547 -10.525297 0.6402918 3.1548018 -7.4185047 2.9095001 -3.4437652 -2.059079 0.8316982 -3.154192 2.9011133 -6.6339946 -2.5351312 -1.5301422 1.2085638 2.0606399 2.726809 5.256217 -3.2579572 4.656125 8.849009 17.664688 -6.1210938 5.109869 3.6906497 -1.4505844 -1.4437459 -9.700264 -6.7950215 -10.761037 7.0784416 6.1824803 -1.2505666 1.1366341 -6.4101152 1.7954137 -0.067199 7.016785 4.865488 8.240213 -7.013497 3.4909244 -6.7664075 -1.7625635 7.0791893 2.7033775 3.5341082	(S)-haloxyfop-sodium is a sodium salt resulting from the formal reaction of (S)-haloxyfop with 1 mol eq. of sodium hydride. The agrochemical herbicide haloxyfop-sodium is an equimolar mixture of (S)-haloxyfop-sodium and its enantiomer. It is an enantiomer of a haloxyfop-P-sodium.
16722161	0.4632362 0.9448728 0.74730587 -2.8752995 -1.5046345 -5.3026447 -0.6690317 3.0909772 -2.2475164 3.2433758 1.7778773 -3.2723706 -0.40370247 -4.7237906 -2.028633 -4.637065 0.44846815 -1.7169057 -4.0972157 1.6003166 -3.6722195 -3.4230227 -2.752849 -5.117071 0.3094275 3.9085307 1.6627067 3.200843 -0.37922406 -6.4661264 -2.75003 -3.0869946 -0.91838026 3.6721783 1.5584296 1.1741705 -1.7393185 7.2849107 1.4376965 6.421392 -4.238664 -1.5847781 -1.139954 -2.0288656 -3.0638218 2.9508574 -0.5164701 -1.1815811 -2.5604022 1.5681528 3.7509747 -0.7005079 2.0025606 3.995666 3.2518394 0.58524436 3.4523754 -2.1067393 -1.9923913 -0.9876874 0.6291299 -1.2736508 0.9916157 1.6001592 -1.7933427 1.5088719 3.0060468 0.20318139 1.228024 -0.17671254 2.578599 1.1126416 -5.682365 -0.10070169 -4.01659 -1.2678571 -0.786979 -0.939642 2.0449247 2.806799 -1.8354037 -4.558171 -3.9940891 1.2430476 3.2844188 -1.3298508 0.007469751 6.1103625 -0.45460296 0.9697561 -1.9467629 2.7805994 -1.7824136 1.6031505 -3.320624 1.0043525 0.5933825 -2.2455816 1.0367194 0.0008928627 2.3989165 -2.3310966 -2.801466 -2.0037427 -4.139321 -0.77655053 0.4019447 -1.9694328 0.017996687 3.119091 -2.8548179 0.9495011 -4.4699373 -0.08233647 2.8089595 -0.08501733 2.2788439 1.6857958 -0.08417509 2.996755 4.4862037 -1.5773298 -2.161322 -1.840708 -0.40697956 -4.540522 4.1355124 4.125197 -0.036200494 2.212228 5.5169077 -2.7641141 -4.2284703 3.8252301 3.8733454 1.8395295 0.43213478 -0.72337425 8.737186 0.6246064 -2.4128804 -1.3057194 -0.57654595 2.5107267 4.052464 -4.6756263 0.27815944 3.4744697 -0.7529377 0.8347565 1.5188226 0.021147035 -3.7668939 -1.3935856 -0.929618 0.3360141 5.503638 1.5572232 3.9468672 -0.44201905 -6.8664737 0.3832144 -1.8813424 -3.476331 1.5341027 -4.7953596 4.6688895 4.121529 -3.1631062 2.8987877 0.13309987 0.53068393 3.271368 1.953053 1.6600366 -2.0380225 5.5803766 4.140755 -3.0598207 -3.5476947 3.5456161 -0.83591074 -4.295296 0.7087647 1.4830412 0.10520398 -3.9348125 3.8659105 0.9014183 2.305091 5.6331806 4.239231 0.31557375 1.234412 -4.07124 1.1997269 3.3905034 2.8971136 0.5733182 -0.8680941 -5.024097 -1.9241626 0.61381173 3.860569 -0.019356616 -2.58309 3.0449042 2.9931645 -0.19122401 3.7166564 -1.2031198 1.6513515 1.3316073 -1.4695821 4.359046 -1.3847023 -3.6983995 -1.4839151 2.0932791 1.458693 -0.15883125 1.0076494 -3.274507 3.3424726 -5.3619027 -0.80187356 1.6529768 0.3940161 -2.6068895 -1.0028651 1.4168916 1.8608596 -5.127406 -2.2568696 2.3989592 3.5250936 3.8370576 -1.9118849 -0.6960095 0.8620337 3.9172137 2.1709213 -2.6247134 -0.024317566 0.6924702 -4.1597657 1.2852156 2.8610775 -1.9225837 0.105998695 5.8283353 -0.4187193 -0.82642365 2.1377356 -1.0532659 0.9384013 3.7176402 -2.0605545 1.2370586 -3.5126872 3.2532117 -4.544 3.0154355 -0.15317507 1.5198479 2.9579835 1.0231156 -0.007039964 3.2957149 -1.4393628 -2.9404094 2.3691745 6.885709 4.341361 3.8437142 0.27579755 -0.7794942 -1.3798711 -2.528748 -1.8881309 -2.9208596 -1.3336416 -0.2968853 -3.8191288 1.6168613 -0.73210526 3.5264556 -0.90928626 0.74084723 -2.8263338 6.41187 -0.45747715 2.3209858 -1.1415753 0.34006736 -4.470302 0.9738378 2.0791068 5.987633 2.9508593	2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-) is an ADA and a dicarboxylic acid dianion. It is a conjugate base of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-). It is a conjugate acid of a 2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-).
56602466	8.477181 5.1906013 -0.7352051 -3.9470308 -5.827636 -3.2369528 -4.993818 -1.66456 3.05054 11.672765 10.876117 -9.069042 -3.9982934 14.717746 3.718031 -0.03344986 19.448421 -5.0955644 -11.113122 5.4602494 -4.2375627 -15.174086 -10.201482 0.7383281 -12.341957 3.115806 0.08605437 19.227316 0.934885 -7.7392793 2.9353611 4.9116573 -2.713796 7.0797033 14.544827 -1.7282 -1.8069372 6.3922276 -5.5502944 -1.0574205 -8.490146 4.894407 17.282629 -3.777861 -2.4759014 -1.954433 1.9512208 -1.7787049 -1.9288832 6.2345667 7.3344164 -8.390976 7.268673 -0.6480334 4.9564676 12.845588 -1.42488 11.408773 -1.9938229 -0.9755837 10.265033 -9.650237 -3.665245 17.421045 -5.8918138 -3.9081326 3.5475261 5.2385416 4.227092 -6.2465215 -8.95834 2.8515673 -11.207699 -1.0686344 6.2569838 -6.901295 -2.4822917 12.246739 4.94053 4.475085 -5.44189 -1.5341593 -2.5339818 10.57268 3.6187723 -7.7798843 6.1162415 -6.980986 13.67022 -3.4266927 6.4613485 -2.000628 -4.9566574 4.2724743 -1.7743807 5.689208 0.49662215 4.8789725 -6.0007052 -4.629331 4.043582 -13.608391 -9.538219 2.4781017 8.451841 8.256834 -10.84387 -11.708038 -5.550377 12.384989 -11.159463 7.176368 6.631204 -0.16154706 8.784416 -9.587995 -0.3604925 -2.279794 8.093481 11.159295 4.035235 5.464516 -3.7676609 -3.3013844 10.930965 -15.628407 12.099569 3.3682387 -6.2311163 10.123152 0.92235464 1.8524803 -13.089478 4.444405 11.194942 5.7546844 5.4866953 4.155341 13.293456 9.457204 -9.915333 -0.045124583 1.8961529 6.132201 2.0031698 -8.809806 -8.649313 7.1675525 -7.7760296 -0.24890608 -7.3342767 -2.0326355 -8.082186 4.717906 9.149705 -2.661772 6.1617675 7.0858426 11.145058 -6.1721673 -7.906508 3.6023788 -7.0612016 -5.48673 -18.173456 0.97121596 12.794346 3.4498904 -8.34098 -5.186515 1.1371961 7.9073853 0.7751938 2.4306302 -4.7132807 -5.175115 -2.1966813 10.207035 -2.1677809 3.3965 -5.334697 6.931631 -8.933248 -0.23625875 7.481655 -0.46610093 -7.842698 -0.14456896 4.0934186 2.99713 10.4897585 6.6989527 5.5347404 -9.232111 6.731988 1.5304015 9.100971 -1.6606375 2.920588 6.010763 4.9667573 4.0725017 6.763938 10.933201 4.418427 4.7225657 7.108286 0.37123287 3.7606983 8.56231 0.23123711 -0.29649118 -9.830755 -10.267327 2.953674 3.377675 0.4107963 -4.12278 2.2046902 2.6217847 7.451434 -6.172482 -6.0927677 -0.04655111 1.4997619 -10.940483 -5.4457617 3.3213499 0.9732028 9.985443 -1.8402799 0.04037267 5.1087885 -3.9349174 2.0963826 4.917059 5.595709 -0.2963903 -3.8987224 -12.809507 -7.1303773 1.4386424 -6.5325565 2.469042 -8.850257 -2.326365 -2.5721881 8.230115 -4.732607 -7.2659473 1.2142873 1.9390483 -4.6035266 2.5610452 1.8441374 13.340104 7.2134023 -6.172571 2.680081 1.4197347 -11.49392 2.6618707 -7.264008 -1.4690411 -6.2219076 -6.0025983 2.8443198 -1.2420003 7.341036 -4.034896 -1.994669 -2.7871814 -4.325659 10.519693 9.908315 -1.5193293 -4.1236734 1.0683013 -3.3347323 -8.081899 -14.033572 -4.5122986 1.2388276 0.2299763 -2.8115714 -8.937449 -16.796928 -1.5699896 13.301099 5.9403887 5.596557 -3.7551646 18.136192 5.4518156 -6.646223 -17.17847 2.5351422 -3.3647985 2.7976074 8.51122	3beta,7beta-dihydroxy-22(29)-hopene is a hopanoid that is hop-22(29)-ene substituted by beta-hydroxy groups at positions 3 and 7. It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a diol and a pentacyclic triterpenoid.
6426709	1.7595793 2.4735808 -1.2110453 -2.312209 -1.4596987 -2.2680616 -0.83190155 1.0889641 -2.1103878 1.0335103 0.87980473 -1.8478272 -0.2101393 -1.2304455 -1.106333 -0.22530983 2.6641936 0.7435192 -1.8423493 3.3180826 -3.5106103 -1.9809694 -2.3816383 -3.9832025 -2.3506384 1.8802485 2.1989112 2.909799 -1.3955084 -1.6308713 0.3525855 0.5647278 1.5280476 3.93506 2.5380304 1.2465419 0.03990573 1.7174443 0.59760725 3.038183 -2.7697287 1.033475 1.1298879 0.53303754 -1.9653697 -0.035977796 0.40071416 -0.16711918 -1.0370479 1.9999593 1.9682266 0.5126984 0.4069869 1.7383634 1.5830967 1.0652213 1.8599023 1.6615342 -1.6327856 -0.8186955 0.99205625 -1.3005126 1.9107237 2.7697291 -1.7349657 0.6095483 0.76570624 2.0914803 0.8903805 -0.8042748 0.54520357 3.8064308 -2.7803671 -1.2983131 0.25574827 -2.58427 -2.4140334 1.8918238 2.0984313 2.0974293 -3.1061153 -3.9030576 -1.1817117 3.9696796 3.2468076 -3.2016575 -0.2287693 0.34886706 4.6797285 -1.794619 0.20786385 0.21369341 -1.2581891 3.668384 -1.2646732 2.0428379 -1.0979052 -1.9733641 -1.3681908 -0.22375366 1.645974 -2.6573198 -3.8961196 -1.9105656 2.2464173 -0.52622277 -3.3236187 -1.7776345 -1.8351021 3.910398 -2.0207422 -0.7573194 -0.54118145 0.8799355 2.4387414 -3.708686 0.6236893 1.678442 1.0706757 3.0857823 0.2595567 0.20191248 -3.0578294 -1.7538835 3.079604 -3.9232132 5.549271 2.3002462 -0.50738347 3.3187675 3.2443502 0.8963969 -4.8408732 3.6427677 4.9166985 0.13353999 1.9563987 0.40342587 5.606816 2.4754353 -0.4598434 -2.163659 1.5243852 4.477425 2.3180802 -3.488895 -2.1002321 4.3853054 -2.400367 1.0007077 -0.29505438 0.5290608 -1.8872275 -0.07728488 -0.12472643 -1.4087338 4.513441 1.648058 3.2303042 -2.3731852 -5.308357 -0.07794337 -4.2710085 -1.981566 -1.0143138 -4.092852 5.6305003 2.1929567 -2.1801198 -0.7406652 -2.6153312 0.45857182 2.445024 -0.19276628 0.30140477 -0.83869714 1.6494327 5.0653634 -2.8790584 -1.0035003 2.256372 -0.18944678 -2.9144332 2.0094693 3.4317842 -0.27105558 -0.34177336 -0.3613434 0.3636373 2.014531 4.7114906 2.850378 2.596236 -2.2995143 -2.7170115 1.0736177 2.6786542 0.77690387 0.6886892 -0.39371094 -0.56174845 -1.262609 1.7449639 3.524752 -0.5580217 0.77415544 1.8915379 2.2400675 -0.108494245 3.7890782 1.74762 0.53476673 0.40211385 -1.1676385 4.472022 1.1249987 -2.4939413 -3.6669345 -0.14968613 0.9908883 2.4799178 0.7972269 -2.5028422 0.033136368 -1.8426065 -1.3621175 -0.67938226 0.9576606 -3.1062016 1.5406286 -2.3462715 -0.8984581 -1.719719 -1.1435558 1.1176916 2.3703074 1.4334928 1.2917215 -0.10296683 -0.49585557 1.4075558 -2.0473144 -2.81463 0.9437219 -1.1898862 -2.4566596 1.3151976 1.0011628 -2.0498586 0.6035603 5.017874 1.3272338 -0.13788551 1.4292816 -1.7801492 1.7110913 4.276847 -3.814701 0.60700905 -1.7798469 -2.1979198 -2.0152535 -1.8848249 0.19209084 -3.1816015 -0.9768113 0.58563215 0.1869677 3.967544 -0.45725927 -1.8331959 1.1251802 1.3935089 2.5651236 3.072331 -2.3184202 -2.537387 -1.8601135 -2.720287 -1.7080977 -4.2680707 -0.964638 -0.29768935 -0.2541651 1.6167722 -3.138678 -1.3679309 -0.58647203 3.0814018 -1.1119547 3.706266 -2.8612084 4.197171 -0.17518726 -1.1098521 -4.5500045 1.0881357 -1.6119858 2.5139172 2.631877	L-prolylglycine is a dipeptide consisting of glycine having an L-prolyl group attached to its alpha-amino nitrogen. It is a tautomer of a L-prolinylglycine zwitterion.
76116	-4.7923856 5.4915767 -4.1537495 0.78731424 1.2483373 -5.451694 -5.3943915 1.6011488 -5.015038 2.9386294 0.77175117 -6.167019 0.5685837 4.42226 1.1093822 -1.4308579 0.47997305 3.3955877 -6.4779515 1.340344 -5.1418467 -1.1794679 -1.2964143 -6.9438815 -0.7819185 1.818166 -1.1043723 5.5954676 -3.1785016 -4.197767 -3.1703546 -3.1125576 2.8710308 1.074677 -0.2811152 3.4003782 1.020618 -1.5481558 -1.9601758 0.9630851 -0.8527452 1.5824988 0.8240329 -2.880984 -5.7520843 -5.3248696 5.293169 1.2101288 0.6793695 2.9899263 4.178114 -0.7130187 2.035716 3.4014115 -3.3372502 -2.5424044 -1.6044449 -3.9824872 -3.8251693 0.7470848 -2.2017677 2.6853683 -0.42520547 3.4033604 -0.49146032 1.0151526 0.5124084 2.3324165 0.19766921 0.5737998 -1.6428821 4.9807076 -3.6392767 -1.3522134 1.0233848 -2.6366525 -4.300236 7.619888 4.293256 6.2538176 4.615483 -4.601002 3.8279016 3.2321079 -3.3749466 0.44878072 4.9132595 -3.2584648 7.4590764 -3.0463448 0.37305087 -6.8738065 0.66566306 0.80555797 -1.5315024 2.8380322 -0.9081812 0.45476428 -6.534595 -1.7463044 -4.399594 -2.3999906 -6.6640573 -2.9399557 8.615788 1.3991863 3.0523412 -4.9869003 1.6180824 6.202697 -2.610254 -6.9875712 -7.9107547 -2.880137 6.9924927 -3.7154741 5.6617117 0.5544708 1.9505851 5.8353863 1.099252 -1.1155006 -8.455558 -2.8670864 10.506335 -8.85306 6.976664 4.607354 2.7721107 3.8122811 7.8716893 -3.8853152 -5.7550282 3.7852483 7.6577373 3.6148028 -0.31721267 -5.3206267 1.4122527 4.957063 -2.2062495 -1.2076492 0.7904134 6.7432785 11.4311495 -3.5553493 -0.39565796 1.8228743 -6.5674076 1.122384 8.6153555 -5.0942135 -14.749618 0.6520936 -1.1633718 -1.300905 6.855998 -0.4338225 3.1423123 -9.068402 -1.9736367 1.356343 -8.560916 -2.452078 4.7393723 -2.402533 10.642337 4.4136066 -3.287567 -6.120109 -1.9902619 0.73038346 7.3420258 -2.5965834 2.9730744 -6.82339 3.8338542 3.2533884 -7.768226 0.64015615 6.160915 -0.42612633 -4.919193 -4.0674276 6.209681 -2.4523525 -4.451849 5.5008082 1.1413856 -1.8043048 7.868295 -0.50490886 0.8846684 -3.507366 -5.3656235 0.9446799 2.5485253 2.5374312 -0.63104165 -0.59696484 -0.6436816 -10.64895 3.3203063 4.753681 1.1070064 1.0242336 1.5436847 -4.3580995 2.748191 2.3681972 1.9018872 6.7092204 4.080095 -0.0834843 6.7712507 1.9971881 -2.624398 1.721747 -2.331405 -3.4771426 5.0813475 -11.851794 -5.749342 -3.003233 -9.891918 -1.3740357 6.486579 -3.3905535 -1.2627236 -4.2357254 0.56725305 7.622887 3.0711915 -0.77346903 -2.371918 -1.4322067 -0.0557978 -0.12243806 2.6102471 0.12742923 1.2929144 -5.6836205 -3.672405 1.4719113 -1.180171 -5.321089 2.3634377 -1.2130429 -2.8479261 3.4240885 6.0518594 6.5608377 0.12436429 -0.63090074 -5.694627 2.5549386 5.7299843 -6.2628345 -0.61060655 -5.78084 -2.591173 -4.679696 -9.38769 1.9360405 -7.7866287 -1.5506802 -2.0084176 1.7237484 1.9646664 4.906101 1.395936 -3.6068602 -0.6598215 8.486565 8.90114 -5.8555903 3.5049574 5.517971 -1.7194049 -4.115224 -10.459733 -8.1007185 -7.4110675 6.296968 6.5097303 -3.922626 3.0183563 0.40556026 8.267897 -0.7386076 0.16405816 -1.940763 8.172525 -0.904488 2.0489855 -3.1035645 4.597583 -0.8909611 -1.1599082 4.04755	Cyclo(L-phenylalanyl-L-phenylalanyl) is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl groups (the 3S,6S-diastereomer).
92136190	-21.885515 51.107517 29.174078 -5.401531 6.171202 -145.00581 17.919384 -2.4464867 87.97015 32.571777 -1.5615236 -34.614693 -69.10218 43.037613 38.789165 -22.856342 38.641373 -65.59261 -173.42526 83.630875 -42.822678 -111.62257 -83.558846 -37.400665 -66.14901 15.839424 21.238142 46.283997 11.08201 -46.306877 18.048605 -14.954078 22.01023 65.08756 123.20535 1.4697486 -37.357414 77.55065 18.746223 1.1589277 -79.05029 32.89121 -14.2927475 7.98581 -23.111322 -1.5159651 -7.5052233 52.41921 -8.042196 155.23785 54.70829 -23.822971 75.10455 14.219242 115.77271 0.053401284 -28.048164 73.08081 -28.491999 -16.973305 33.549896 -53.28435 8.07811 40.797806 -47.2496 1.2791555 35.127983 27.899414 -2.8171322 -54.659992 5.2082186 33.83317 -80.1411 33.026283 -1.431933 -48.246727 -129.55872 82.14674 -6.059626 19.436401 -74.18828 -53.326004 -40.75619 22.544569 43.662994 -19.169731 65.50444 20.870249 61.02082 -25.512585 -11.115057 0.543395 -1.815766 29.679064 -16.146742 -36.69041 65.32964 19.637232 1.4241533 -27.418583 72.97231 -6.073432 -101.831154 -4.87334 64.23989 30.124853 -10.908724 5.190507 12.519245 41.605274 -55.117115 46.039013 25.239273 -13.252162 107.75073 -69.489395 -31.663734 40.275173 76.13956 59.674236 68.8041 26.030241 -83.18406 -27.081875 52.39235 -146.90912 123.35474 59.91946 -90.198906 61.384987 1.1890194 32.002228 -94.90938 126.249725 155.71222 33.41555 36.374744 -25.778662 117.225975 102.004036 -60.40663 -2.7823389 25.182049 34.526424 163.97046 -61.160557 -55.368862 122.70978 -93.58869 15.711882 63.444836 31.968384 -70.67955 30.943357 0.7582873 42.14266 134.88942 76.40466 148.17638 -31.727116 -139.08635 5.6453867 -67.259056 -4.159262 45.397697 -20.408613 204.88994 59.263847 -84.37229 0.48934495 59.684708 82.37878 62.00831 -17.09679 -24.079878 1.7219505 100.57504 96.635414 -24.871998 -18.310318 -77.81574 18.188515 -72.16722 3.3317478 9.211412 -25.635178 19.16802 -58.85314 26.528378 -6.4372926 49.639576 38.93407 19.582827 49.253036 7.2528863 52.85392 13.168075 6.9684606 16.747025 18.964926 3.1180623 -13.805173 40.283657 101.54104 38.576714 -8.494086 -16.20901 4.8707666 -5.796727 59.092403 14.112742 -22.444063 -55.417263 -30.606594 -37.864925 64.18464 -18.042772 -0.4357326 36.47779 -42.294758 -16.344608 -2.0695238 -7.5569897 69.74375 -31.803349 -68.74399 -72.67971 26.120369 31.927155 40.362972 -1.8241012 18.971514 18.259176 7.113347 -15.306817 13.121803 79.630226 -7.254734 -104.55613 -46.604202 -20.21413 -7.320025 -0.6905534 -22.334675 61.29101 16.983835 12.911759 -54.245262 -20.316082 -14.610513 25.600534 24.926262 -45.02028 41.233387 44.979412 61.989944 0.99067044 -108.58268 -46.681717 26.67567 -50.618446 -49.063633 18.313734 -12.556612 16.640345 -31.651615 50.911575 44.672 76.32672 -18.929516 7.822716 4.056502 12.491021 8.289074 112.655624 101.878624 -14.151317 -50.6156 56.344467 49.63615 1.6354407 -20.21424 18.22856 4.152896 73.22931 -66.85654 -42.103497 -28.19537 89.62007 23.254107 41.44746 -45.823147 128.51659 -12.554624 34.872013 -111.80139 -21.583744 -27.564777 62.54994 29.271614	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is a branched amino oligosaccharide (octadecasaccharide) consisting of a linear trisaccharide unit of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-glucosamine residues, connected by (1->3) linkages, to the beta-D-mannose residue of which are linked (1->3) and (1->6) alpha-D-mannose residues, the one at O-2 being substituted at O-2 by a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl tetrasaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl tetrasaccharide units, while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.
86289709	1.634909 3.9153507 0.948517 -7.651907 0.8443837 -9.62455 -1.3599895 6.0819993 -1.3052571 3.7577648 3.412954 -9.845084 -2.77275 0.801637 -1.0144567 -2.578679 0.23132512 2.2988117 -16.653294 3.1213646 -8.252433 -9.213571 -3.2404714 -14.183551 -5.334814 8.580514 0.63198763 11.906651 -4.5823317 -6.1648264 2.2532067 -4.983705 0.41234523 8.825931 12.549323 5.7676706 -7.2991347 16.521425 -3.8209445 6.7405705 -6.628977 -7.1335993 -0.31380177 -1.9631748 -10.532667 -1.6994747 -2.3962076 4.026428 0.14073867 12.237775 8.349337 0.98694336 8.307725 4.7524443 8.5479765 -6.3477407 1.030993 2.099024 0.12259849 -2.9635634 -1.4344347 -12.335794 1.6104441 15.438185 3.103845 -0.553735 0.754623 1.6650362 3.3757842 -5.7497964 -0.5735866 1.0110276 -8.502954 7.75393 -1.6867208 -2.4044406 -6.0704684 9.468921 1.5788487 3.840652 -11.429637 -4.012434 -0.76615006 7.8863683 4.326382 -3.2629788 4.904385 3.0790079 14.334176 -7.0121384 0.85310805 6.055498 5.521525 -0.30065426 -0.43363196 -1.6086586 2.2115204 -0.27062267 5.0009127 5.442509 7.8641515 3.150092 -8.063299 -1.8738008 -4.628292 7.2006307 -0.99313664 0.92518204 2.5181687 10.584328 -7.266095 6.196817 -5.828494 -1.382248 5.653275 -5.031684 -1.199106 5.5725045 8.254722 11.117578 12.553127 5.077265 -10.396894 -1.5201546 4.199541 -19.94724 11.715303 12.002808 -4.519042 6.1303825 10.922923 -6.1901364 -9.063505 8.161192 12.220887 -1.3884552 6.315367 3.4740682 17.283657 3.3803906 -9.4020815 1.2336099 0.2453159 6.2790465 15.733785 -15.994114 -8.670978 15.675209 -11.979406 2.0560043 5.791275 0.83349276 -10.065386 4.154953 -5.471286 5.1207204 11.72736 12.958728 18.70008 -2.820685 -15.438015 2.0279784 -8.373803 -7.5514684 5.9935656 0.22944099 13.735312 13.002886 -7.347039 6.1047244 5.6971493 11.376981 0.10784495 0.7390252 -3.372525 -2.0381207 16.80754 8.547692 -13.7140665 -12.953448 -0.22970617 1.103732 -7.9677315 2.2237694 8.216795 4.2634106 -2.3440554 -2.0759158 5.762755 9.609258 5.81297 14.21493 -2.13086 -1.0095621 -0.585153 3.3910115 1.3483142 7.6448374 6.8863387 2.8105848 -6.887582 0.3705452 5.628437 8.199619 3.3425448 -8.037587 0.6033055 -0.2959615 -0.15708849 2.4138095 -2.0218117 -2.0494967 0.6416618 -10.412777 -0.7487351 1.2729242 -6.965806 -1.9545354 8.695946 -4.9525404 -4.0736384 4.634778 -5.6730423 7.2275023 -18.673931 -0.5461289 -8.402818 2.084524 -5.7637267 8.759691 0.8311784 2.277585 -5.4090776 -3.3903992 -0.41677615 0.8295194 14.539986 1.1067553 -7.3505797 -1.0922366 -3.2898228 -3.3315532 1.8519266 -1.5184752 5.772491 3.8030267 2.649085 -4.0526776 -5.399896 3.690959 8.06208 -0.567256 -3.7574205 4.0519004 2.8010154 -0.08548122 6.8595753 -11.41545 -7.912063 -1.7885633 -2.272563 -6.477265 -0.49621275 -3.3310466 5.441573 -0.76228094 3.20027 -7.105533 9.586361 -3.2282426 -5.791533 -3.9724185 2.2176237 1.8304948 5.5098467 13.470366 -4.3167067 -6.699309 6.306092 -3.613115 -6.07778 -2.9809809 -0.8990737 -2.1245112 9.160302 -0.26981035 -2.0463476 -1.9786828 10.137956 5.7396097 8.404833 -1.1592736 11.622605 -2.0395443 2.2663796 -13.723107 4.9204755 -2.1074843 6.186396 6.847545	Ascr#38 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (20R)-20-hydroxyhenicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (20R)-20-hydroxyhenicosanoic acid. It is a conjugate acid of an ascr#38(1-).
70678683	-3.399437 6.069786 -1.216109 -4.3980446 0.81597984 -10.659125 -4.3586674 2.8709283 -4.841294 0.9503576 4.2310257 -6.8638268 3.1431813 0.833591 0.14428885 -3.7749667 1.139414 2.2876067 -12.657044 7.2342024 -5.6088 -4.2851696 -2.9214563 -9.055317 -2.263302 1.911434 1.6758662 6.224862 -4.8815484 -8.128401 -2.795569 -3.9543252 3.0350218 6.8173223 3.8537798 5.4139447 -0.15499008 6.0070496 1.7742091 6.045846 -2.0581453 -0.47738677 0.05155567 -1.4432001 -8.997445 -1.5735425 3.8437512 0.8683847 -4.132327 4.3837595 8.600563 3.1723018 2.481741 5.035942 1.0758836 -2.457706 0.9324831 -1.9597409 -1.9493898 -3.3979402 -3.9744127 -4.170773 4.408739 7.2979074 -5.8330674 5.769788 1.3200644 1.7819579 -1.1365259 2.666029 1.9872239 8.335435 -5.7122636 -0.39514363 -6.5739546 0.3089804 -6.0360494 1.3360267 1.8154734 10.199383 -4.0136185 -2.366734 -0.79033977 7.197006 -0.23287651 -4.518531 1.5588334 1.9289732 6.2938976 1.073344 -2.0206568 -3.1182513 -1.6859255 5.377906 0.025896981 1.4686781 -0.008147083 -2.020528 -8.295573 1.3469443 1.6223097 2.3114474 -4.942017 -4.670975 0.062096685 -1.3817197 -0.25193903 -1.204717 -1.8605112 5.1231866 -2.6302767 -7.686413 -6.7040234 -1.0404714 2.7012906 -4.0612397 3.729199 4.941666 3.1317391 8.123781 2.5512888 -1.92435 -6.8134103 -1.2417309 6.926738 -7.2174335 10.492587 9.431772 -0.7735652 2.1410122 10.321033 -0.26894403 -7.5711856 5.127635 8.875717 -0.5623301 -4.797599 -4.8386207 9.393919 3.6557095 -2.3947463 0.41126204 4.798013 7.882107 13.973149 -10.601826 -4.0838704 5.0330267 -8.131884 2.9383955 5.868111 -2.6156883 -10.480807 3.1898904 0.54530174 0.8934222 5.879381 3.1563554 4.204966 -5.899045 -6.0501833 1.9536232 -2.487804 -6.2674894 2.6498206 -9.035084 12.989245 5.520999 -3.2175505 -2.3146412 -5.3625937 1.8304285 5.4856844 -2.4074178 2.4333227 -4.8902516 12.269976 3.3399856 -9.982317 -9.683097 10.1029625 -3.0122743 -5.4596205 1.0899811 8.2454605 4.0750318 -8.216642 1.1452641 2.7746065 3.5518727 12.6797085 4.4309645 0.3602122 -6.7684307 -5.9125876 0.65039366 4.3918953 2.2907798 2.5862198 -4.248147 -2.4232302 -7.471584 3.9241965 2.4446588 -0.265231 -1.4358038 3.4547155 -0.2124035 7.82918 3.1795022 -0.14730594 7.407546 1.013704 -0.5213065 8.066154 3.3714516 -8.307028 2.7357476 4.0490966 -0.8359113 0.95739406 -0.3795822 -5.7704024 0.0021576732 -13.140472 2.5648258 -1.4101807 -0.33941877 -3.2844453 3.8476272 0.8476803 8.645758 -4.300643 -3.169432 0.0041796565 1.1815912 2.3077483 0.20609996 -1.5539654 -1.2391473 3.9977174 -4.0455675 -1.9137155 -1.9850206 0.91927713 -4.961579 1.1013705 -2.548064 -7.1987495 4.7703886 6.7199087 5.8583345 2.0334687 2.1224463 -5.439236 0.02962809 8.910557 -8.698749 2.6283 -2.9170492 -0.22319852 -5.652152 -4.769395 -0.6776121 -0.9713039 -0.72438794 6.578729 2.937066 6.8905663 -3.0322993 -0.19692357 -0.9182768 3.7380493 11.995479 12.949498 -1.474084 2.212959 4.1429663 -2.3820553 -4.240418 -8.05482 -5.8868985 -5.032467 4.93065 7.0975285 -1.6349058 1.9163634 0.14865382 6.352009 -1.0698123 11.426686 0.9538764 7.91107 -4.835328 0.16804725 -6.2141733 0.98495626 1.7429389 7.214965 3.7284534	GammaGluCys(IAN) is an S-conjugate dipeptide consisting of L-gamma-glutamyl-L-cysteine in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a nitrile and a dipeptide. It derives from a gamma-glutamylcysteine and an indole-3-acetonitrile.
7057961	0.39354187 0.5123658 0.8194589 -1.2429212 -0.6398475 -2.86939 0.45385575 1.4525347 -0.83459616 1.5386835 0.8014463 -1.2343118 0.07427906 -1.1059067 -1.1123571 -1.9518546 0.020925373 -0.09560471 -1.4541587 1.4848573 -2.7621577 -1.7054484 -2.486875 -2.842147 -0.5264987 2.0800414 1.0891764 1.4774238 -0.56639737 -2.012899 -1.7778047 -2.0440242 0.4654461 2.2452066 1.2868472 0.45814645 -0.30803037 2.9775293 -0.2834421 3.2054682 -1.1235158 -1.2675061 -0.199813 0.27724957 -2.2413292 0.7679509 -0.46626645 0.79723597 -1.3427116 0.7333822 1.3270786 0.33906004 1.0123568 2.1296642 1.4166222 -0.019276321 0.6729355 -0.47069007 -0.49989453 -0.35438573 0.50624484 -0.77861404 1.0908448 1.0928003 -0.8099852 0.4667593 0.4727351 -0.20439434 1.1397638 -0.64224637 0.9081135 1.704882 -2.530646 -0.96765363 -1.5783999 -0.9930006 -1.144705 -0.6776653 -0.44104818 0.35197887 -0.63344955 -2.0644007 -1.3209616 0.8058383 0.89953333 -0.409476 -0.19804487 2.4113686 -0.50904715 0.6820949 -0.7154354 1.9656153 -0.8182466 1.0084254 -1.1398152 0.17621905 0.453603 -0.66179085 0.21254845 0.31444257 1.3816876 0.66470426 -0.7830559 -0.74661946 -1.8678715 -0.37843475 0.48031253 -0.32074934 0.6201485 1.6876342 -0.0037816912 0.059146076 -2.117906 0.18570828 0.19451748 -0.37016654 1.6159639 -0.27532455 0.42467326 1.3088528 2.3475003 -0.6217224 -1.3750434 -0.37865838 -0.6216366 -1.8239696 1.722776 1.3789505 0.65893114 0.81664276 2.024219 -1.1718674 -1.5181729 1.1145239 1.451166 0.1362297 0.4343517 -0.41170672 4.266012 0.24774623 -1.2344896 0.24761973 1.0836116 2.3960476 2.540225 -2.520948 -0.67722744 2.1079423 -1.2556633 1.2393306 -0.06525283 0.69536185 -2.163185 -0.21379729 -0.34712237 0.08447263 2.5587423 1.2681496 2.409066 -0.17535385 -2.8771193 0.21558347 -0.87418133 -1.6084486 0.98209417 -2.2300322 1.3168056 1.174882 -1.2535174 1.0138403 0.39011037 0.60175943 0.41423497 0.09272369 -0.14752972 -0.59312534 2.9742732 1.8264291 -0.62637603 -2.3471394 1.9961181 -0.685922 -0.45380127 0.96803105 1.907163 -0.098425165 -0.9685669 0.43044728 0.6206606 1.4900126 2.8928928 2.749868 -0.5054515 -0.07159397 -2.607938 0.86999166 1.358225 1.556194 0.5721277 -0.6050387 -2.467035 -0.41767105 2.1007903 2.6328642 -0.71467316 -1.3568697 0.5491574 0.8853773 0.23189852 1.2360526 -0.52926594 -0.0066910386 -0.1906132 -0.84866434 2.1001413 -0.28271335 -2.2427788 -1.3085502 1.374571 0.15449879 0.20912859 1.3701276 -1.4952743 1.827867 -3.4901793 -0.9351692 -1.0372951 1.2384617 -1.6885039 0.43523467 -0.576329 0.044169486 -2.2422028 -0.90689504 1.1411192 0.23443538 2.4135008 -0.67510664 -0.6336318 0.3708782 1.9234016 -0.14769343 -0.68553716 -0.84657747 1.1150408 -1.0559539 -0.08149193 0.19670571 -1.1840057 0.5466819 2.5682514 1.1807264 -0.29410383 1.5577832 -0.3978389 0.42700475 1.6466565 -2.624817 -0.054306157 -0.82560074 0.4218396 -2.0383632 0.5665602 -0.8779781 0.6266682 0.7435951 1.2883524 0.15626773 1.8703561 -1.4348328 -1.5334673 0.990376 3.6044624 1.5643798 1.0499208 0.83161557 0.5998196 -0.67151785 -1.7986659 -0.6448022 -0.7542995 -0.0024904609 -1.3393837 -1.8338804 2.174796 -0.8580511 0.44522473 -0.5342438 1.221529 -0.38607764 4.188635 -0.5121965 1.616954 -1.0272189 -0.9235611 -2.616094 -0.74749476 0.3541401 3.1928806 1.4912355	3-mercaptopropionate is a fatty acid anion 3:0 that is the conjugate base of 3-mercaptopropanoic acid. It has a role as an algal metabolite. It is a conjugate base of a 3-mercaptopropanoic acid.
9548625	-1.7293398 0.66674316 2.535166 0.7143403 -1.6031208 -12.058128 0.8369677 0.6078272 4.487657 7.9332147 1.9519683 -5.590552 -2.9273612 5.516032 5.3573093 -3.3927665 5.0878386 -5.0323124 -17.065596 7.5982814 -6.888986 -7.9155164 -4.7886066 -7.4570484 -5.7900906 0.945268 1.6104195 7.70268 -5.8529124 -5.1896925 -3.094954 -1.4324733 0.9119786 9.205292 8.947072 2.9367707 -3.6583061 7.940267 0.25384519 2.2028534 -5.1183085 0.09518185 0.7204467 4.647297 -4.8892174 -0.38383693 4.706144 0.62124205 -2.936906 12.322817 5.583277 0.41656116 9.318255 2.6038663 8.344221 3.3022757 -4.557432 4.150567 -2.0187085 -3.3082316 4.324756 -9.103531 1.1856562 5.5652304 -3.9740078 -0.58562195 1.961272 2.0256724 -0.6996172 -2.3475113 1.7461228 1.6548604 -6.434441 2.7077672 -1.1481034 -4.1549516 -10.832567 6.8937283 1.6978673 3.2206144 -2.9189916 -3.3693678 -1.7206613 4.3208504 1.5302439 -1.3650684 3.7714205 4.3896413 6.128271 -0.6296267 -0.6498981 0.37232858 -1.0838989 3.6049368 0.3289867 -1.1905817 7.7526755 1.0221475 0.6853739 0.712346 1.5372463 3.3684564 -7.1584444 1.7399713 3.7955403 1.3767425 -1.422082 2.473061 3.3884466 5.5700502 -9.285285 2.4597065 -1.5152568 -4.5365043 4.781264 -2.1908298 -1.3737615 2.9240546 4.692417 7.808845 7.249514 1.0781277 -6.6647644 -5.576529 4.164987 -10.2070875 10.570223 4.5879126 -4.420513 8.851672 3.0072477 -0.41048288 -5.5306654 9.386039 8.370459 0.40786827 4.514719 -1.1818322 9.210794 6.221186 -9.436088 0.5957557 2.5086641 3.0007057 17.19041 -4.9768505 -5.940349 9.538104 -7.6120086 2.1952894 5.201223 -3.1376147 -5.285021 1.9098988 0.11828037 4.570294 6.5569434 5.372483 12.152022 -1.3459628 -10.424632 2.0163417 -7.3229985 -0.1540233 2.2244027 -1.6439737 16.564568 6.655538 -6.7045794 -0.7143193 6.6308765 9.373878 4.904973 0.33171204 -1.4000864 0.81521 12.387779 11.45022 -2.9241812 -2.8051245 -2.1637113 3.3724263 -4.7925134 -0.12193778 1.4417018 -0.25650758 -0.25006327 -3.0064764 3.264088 0.90166324 6.525447 5.915136 2.725445 3.53604 0.099856526 4.961474 2.3273666 0.5337897 1.5487398 -0.021926776 -2.75984 -6.3920584 6.7105284 8.368957 1.641965 -0.36488622 -1.5878568 -1.1135352 3.0286298 5.03955 -0.14242756 0.45105484 -3.08851 -0.77474445 -0.98394257 6.739324 -3.5222943 0.8568764 3.1147368 -4.2586274 -2.7887163 -2.0114267 -1.6031015 5.37983 -7.5082045 -6.9063787 -3.9162517 3.2972195 3.6511679 2.2370138 3.8838582 4.91573 1.7264979 1.8740575 -2.1051846 0.6589014 7.6641483 -0.8973786 -8.749854 -4.6813507 0.53774595 -3.0595071 1.4340115 -2.3461378 3.299229 3.1051173 4.605933 -6.8535953 -3.4694958 0.19185057 2.414786 6.4873705 -0.39910874 3.181492 0.34838033 3.1471248 1.3042103 -9.697239 -4.09682 1.2786579 -1.338295 -3.0776162 -0.85434425 -2.7070818 0.28740117 -4.264689 4.957984 4.0864677 7.2603397 2.9123714 -0.24967034 -2.7844121 1.5920095 7.964352 11.591236 3.7380087 -0.38587803 -2.8022463 4.3796315 -1.4374374 -5.355038 -2.8895965 -5.201306 0.93537366 10.634123 -6.9666805 0.55770797 -3.2545815 10.541543 5.9940877 9.386064 -3.035669 12.189631 -2.871549 1.5551901 -9.007026 -0.726593 2.9748805 9.09222 2.3843563	Glucocleomin(1-) is a hydroxy-alkylglucosinolate that is 2-methylbutylglucosinolate which has been hydroxylated at the 2-position of the 2-methylbutyl chain. It derives from a 2-methylbutylglucosinolate. It is a conjugate base of a glucocleomin.
122136	-2.37214 1.7509819 -0.9557202 -1.0201393 2.907024 -7.08183 -3.5706189 2.4243207 -0.61981314 1.7950604 3.7590883 -5.155732 -0.5849415 5.3832884 3.5813258 -1.5177588 0.92797834 -0.03128595 -8.317859 3.7978299 -4.563214 -3.1841874 -0.8284714 -5.304033 0.66240215 -0.3095643 -0.7588796 4.925928 -4.023056 -0.80600446 -1.0751265 -0.6154092 1.4781334 3.3976622 0.21415828 3.0868313 -1.0428237 3.4000554 -0.47072285 -0.89626133 -1.237471 0.21131265 1.2377702 -0.9710146 -2.3251812 -1.7943044 4.454563 -1.8485094 -0.34472564 5.7176576 2.0384874 1.731704 3.1818259 3.0258107 -1.7563779 1.4249542 -3.4054048 -1.2679735 -1.9187926 -2.5658743 -1.5148089 -0.98172045 0.10182866 1.5154866 -2.0767071 0.48320255 0.43855596 0.42498106 0.4699549 2.3580422 2.1933215 -0.124946535 -0.6243066 0.92413497 -2.3257408 -3.0845659 -4.7490716 6.7768183 5.2261724 5.914647 0.75450206 -2.8691778 -0.17934653 1.1355994 0.26138264 -1.1795084 -1.4142613 0.5599433 6.3608956 -1.3733202 -1.0415225 -2.162638 -2.2041044 0.8402747 0.6740411 0.13233912 3.126887 -1.4577532 -2.563271 2.2484908 -1.39717 -0.8959124 -4.7894435 -0.38267252 2.4256957 0.7500662 -0.23191176 -3.406221 2.2234309 0.81269294 -5.842494 -1.1198475 -1.7879285 -1.5827347 4.088662 -2.3692358 2.5312061 0.73939526 0.055126034 5.9340115 3.6193895 0.690782 -5.699786 -3.1221163 4.5528536 -4.616951 4.767618 2.7528718 -1.1351713 1.7103136 3.3672962 -0.6922274 -2.8538914 2.3824937 4.729483 2.1582828 0.7965697 -2.414548 3.9928172 3.599032 -3.9495316 -0.24690916 -0.07792068 1.5156692 7.856075 -4.3831506 -3.2244518 3.3179944 -4.4737625 1.6873231 6.388973 -2.770403 -3.358337 -0.4963082 -2.3444579 3.1975117 4.9529867 0.9819635 2.2632551 -2.751187 -2.2188385 0.26084316 -3.4060755 -0.7152834 4.043762 -2.066554 6.7781916 1.5942892 -2.0952933 -1.910139 2.450819 1.852183 4.31524 -1.4078851 0.8412555 -0.77143395 5.546702 2.5086727 -4.4578166 -1.4102972 2.702342 1.6380115 -4.672088 -1.702153 4.2887993 1.4717404 -1.457264 0.8586639 0.8781252 1.503178 5.394266 1.8089699 1.5104425 0.51098 -3.2578344 -0.60405046 2.2737217 0.9350898 -0.08220667 -1.6984602 -1.9151121 -6.8663383 3.7062356 2.9042044 0.46844107 0.9743883 -1.4612346 0.22798502 2.671063 3.2874897 -2.6688004 2.7492638 -0.2587695 -0.58721364 2.3329866 0.8463341 -1.8659616 -0.0573569 -1.0221777 -2.2565732 -0.38678563 -3.715336 -4.5162377 1.2853212 -4.5332 -2.776594 1.9310603 0.8012039 0.70158035 -1.1692406 0.8840443 6.433151 0.25742182 -0.53598535 -1.7230282 0.97042185 2.3133335 0.9818633 -1.7169374 -0.6548838 0.33530805 -2.3331037 -0.79887223 0.72954583 1.0604901 -1.112805 3.4455092 -1.7239237 -1.9783994 0.8844236 0.92765546 3.9754164 1.7309395 0.6594128 -3.4383824 -1.1178415 1.5637538 -5.7941437 0.48528346 -2.7397735 0.7050862 -3.1061602 -1.0904443 1.6564039 -2.0498822 -2.2116144 0.62743956 1.4785032 0.8559035 3.6598423 0.34010628 -1.2422974 0.14066967 5.821542 7.3967214 -0.71289897 1.4526803 0.5256275 2.3211899 -0.9352366 -4.879483 -5.5073214 -3.342729 3.5944474 6.7974906 -4.665755 4.1246576 -0.32702982 5.670042 0.62650293 3.9109695 -1.3835 5.674619 -1.641531 0.9528691 -3.2875178 0.3580659 -1.1938312 2.730207 3.1069722	Dopamine 3-O-sulfate is an aryl sulfate that is dopamine in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a member of phenols, a primary amino compound and an aryl sulfate. It derives from a dopamine. It is a tautomer of a dopamine 3-O-sulfate zwitterion.
20768756	1.5066068 3.798582 -0.8498156 0.60871094 -0.27914742 -3.776935 -3.3505442 1.440326 2.6192303 2.090431 2.9744732 -2.5819051 -2.5854638 3.8736582 0.81104743 -2.6292095 0.720061 0.052601233 -5.109819 1.9983801 -2.0625956 -2.6114907 -7.5697007 -1.2917233 -2.8928335 1.7970897 -1.1407292 1.7446355 1.5754752 -1.7672906 2.5376735 -2.8682437 2.0661252 3.7456946 5.5871387 -0.8724926 -0.105288446 1.895754 -0.28261793 -3.1125007 -4.0243998 -0.5085841 1.31355 1.3812362 -2.040132 0.34293666 2.4388714 0.24748719 -2.19139 2.0340698 3.74176 -2.5793846 3.5710635 2.659755 2.3456874 -0.23960409 -1.7298725 1.310866 -2.8191514 0.10392219 2.051596 -3.0161862 -0.09561661 3.6516008 -0.5467643 -1.6110806 2.8132975 2.304097 0.049042553 -2.918106 0.966099 -1.142833 -0.44406348 -0.38250992 0.55565184 -0.07575025 -2.3065503 1.4032947 1.3135349 -0.83645034 -1.7803726 -2.7713633 0.69651896 1.3247962 -1.8303256 -1.6995363 3.2138147 0.092641845 2.0977883 -1.0622873 0.7629631 -0.05438158 0.58141863 -2.1284366 -4.190552 -0.86796844 1.8757627 -1.5457134 0.48020095 -0.63144094 3.496671 0.86175007 -5.307495 -0.653601 3.2289746 2.3514597 1.2902975 2.2829428 0.9857575 0.47759134 -1.5595773 1.0449458 2.2400663 -1.2195141 6.5922 -2.3795145 -2.5521507 -0.9591828 5.5080347 3.4710426 3.1021206 1.4781178 -4.4671865 -0.55867106 2.3658264 -4.962837 3.8060212 2.2919362 -1.9072082 1.9696311 -2.2843091 1.9279573 -3.1030958 1.9979527 6.1589446 1.1229067 5.1307235 0.5977335 4.536598 3.3895826 2.57899 -1.3033704 3.5321171 3.0320065 2.429203 1.08409 -0.9756873 6.198168 -4.6162076 -1.8780242 1.2272782 1.2816311 -2.7406402 -0.9944042 1.4499456 0.4119715 4.005297 2.0687983 1.6598513 -0.290668 -3.673731 -0.5455051 -2.5805454 -0.22603925 3.0048985 -2.1401207 6.3745303 1.6634912 -3.8082743 -1.075825 0.8060951 1.3041332 2.3013656 -2.9258451 -1.6777556 -0.34709477 2.633279 1.4277722 0.825823 1.3153584 -3.7183113 0.6118691 -2.7006278 -0.10477796 -0.23979914 0.19215675 2.4362257 -2.6246557 3.1357577 -0.8040544 2.1064506 0.134338 -2.371451 2.861497 -2.5916169 1.7799349 0.08662632 -0.9640952 1.7358614 0.40545124 0.29984432 0.53682524 0.47153208 5.5615377 2.5851064 -1.0815327 1.0404611 -1.055437 0.8176209 1.1070461 0.5064196 -1.1548549 -0.9961243 -2.4244475 -1.2405908 0.80323815 0.8998283 0.5535197 0.5747373 -1.988148 0.71780384 -4.00725 -1.4932669 1.5226184 -0.08040729 -2.652791 -2.0356288 -2.4403436 -0.47270942 0.22867084 -1.1381732 -0.5932055 1.3168646 4.0037966 0.51377684 -1.0059557 1.523049 1.3433948 -3.1783097 -0.5864167 1.1886117 -4.6134343 -4.14024 -0.065759584 1.8823161 -0.5820237 3.0748816 -0.25996053 -2.7828066 -1.6031312 4.720279 0.81860363 1.4115269 4.058622 1.9241565 1.5424199 2.1630538 -4.76653 -3.529756 -1.8220897 -1.2985562 -1.3782566 -0.0326211 0.009185154 -1.0805485 -2.4482408 0.3606654 0.5165516 4.0787315 0.6380327 0.7466283 -0.26792023 1.5803037 0.5901333 5.764888 2.3392353 2.7322285 0.4149811 -1.4798974 2.7084591 -0.13397273 -2.2730455 -0.56942344 0.9921535 2.725982 -3.278111 -4.916131 -2.5447273 2.5306835 1.2844341 1.8051747 -0.8941414 4.606305 -1.848265 2.583587 -3.772118 -0.40108168 -2.4736147 2.4551895 0.3944179	Glycerol 1,2-cyclic phosphate(1-) is conjugate base of glycerol 1,2-cyclic phosphate; major species at pH 7.3. It is a conjugate base of a glycerol 1,2-cyclic phosphate.
68578	3.4318595 4.184328 -1.3944765 -1.8517991 -1.6317528 -5.185315 -5.27203 -1.4407123 0.9674321 4.2812734 7.549579 -6.2335763 -1.2701098 12.4909115 3.7579284 1.939387 8.850999 -0.82606673 -8.675628 6.9193735 -4.4182177 -5.318129 -4.265977 -3.1011922 -4.9451303 1.3041086 -0.19973794 12.753579 0.16383225 -2.5123231 2.3894222 1.3324511 1.8417681 5.2670774 7.289376 -0.06803027 -0.15288809 3.2483497 -1.8536752 -1.7600327 -4.9237986 2.984486 6.1960554 -2.721069 1.9206854 -4.42261 5.2447057 -3.9452324 -0.1343997 5.7267494 4.6543007 -3.4233074 3.6962721 0.3041553 0.85341865 5.548135 -2.4356427 3.0601609 -3.0627222 0.045259178 1.3133776 -4.2557225 -3.7461793 7.1339703 -1.797977 -3.361374 1.0500959 3.2147694 1.2507858 -0.6698749 -2.4667885 1.7395732 -1.5965756 0.098331824 2.9630158 -5.6873765 -5.0762553 10.165719 5.79204 4.991892 -1.8510995 -3.4365249 -1.4420266 4.119233 2.3338587 -5.9304576 2.2123363 -4.8764086 11.43583 -4.0357146 2.5785959 -4.376124 -2.061378 1.64695 -0.41689986 3.8266757 -0.48968488 0.80552804 -3.3039885 -1.439087 1.7994895 -9.441482 -8.572232 -0.583579 6.5590806 3.944361 -5.2171764 -7.170586 -3.013734 4.877486 -5.977716 0.42574704 3.4272346 -0.5950478 7.833108 -6.583689 0.846599 -0.47436014 4.0884194 6.049685 2.8282557 2.3670774 -3.8212252 -2.1704342 8.234158 -9.281326 7.7137337 3.8936844 -5.534348 5.934903 2.2832823 2.0388184 -9.854522 2.0417297 8.899493 4.470017 3.564686 1.2806394 5.2619267 6.636146 -5.7019215 -0.0340887 -0.027048439 3.9376762 2.9877396 -4.0719414 -4.15709 3.5535803 -5.0907335 2.0868406 0.6997192 -1.5905616 -7.90795 2.7969403 1.492018 0.18194515 6.0520935 2.1076298 3.822001 -5.507281 -6.6518936 0.99712795 -5.153025 -2.9952822 -4.2693377 -3.0710082 9.479831 3.4181502 -3.0915673 -3.158099 -0.95187473 2.2239423 3.5122113 -0.20028383 -1.4798387 -2.3330169 0.13360636 5.4693146 -2.937795 3.6519275 0.84775573 3.1979408 -7.209937 -1.5796206 5.0359783 -2.202741 -2.1901493 -0.47836348 0.941347 2.828351 5.584313 2.774152 3.8485787 -4.0981245 -1.1567727 1.5325122 4.471865 -2.1097245 1.21757 2.2025447 4.8766265 -1.8829919 4.3475113 4.538515 4.2670603 3.5211332 0.37906593 -0.08584499 1.9168332 5.0489163 -1.3258386 1.4532285 -3.0595253 -3.8502114 2.9002545 3.0391421 0.24753281 -1.2891182 -1.0271577 -0.5238137 5.4829035 -7.602339 -3.8458524 -0.11275387 -0.66107965 -5.2260747 0.82024056 -1.3682004 0.256282 1.4519224 0.8314134 1.8599465 4.0559583 -0.6301343 -0.38175115 2.5986881 0.6012128 1.5220506 -0.78213215 -4.9567 -4.0521216 -4.387157 -4.2514167 1.2249323 -3.189419 -1.1891202 1.6170976 3.435913 -1.52171 -2.6274247 0.5633188 3.4115832 0.9310855 2.752401 -1.199059 4.7863383 3.883411 -5.737944 0.80416995 -0.46309483 -5.5081077 -0.18200251 -4.513291 0.72595537 -6.9219365 -3.6307392 -0.3228079 -1.1729244 3.585519 2.393992 -0.006584242 -2.659737 -2.34304 7.6934795 8.810017 -2.6779737 0.6943461 0.3302195 -0.7170516 -4.8029466 -9.726158 -6.3358927 -2.640143 3.4072804 1.5762131 -7.2313447 -5.269478 -2.0235207 8.280555 2.7698617 0.39467737 -1.1630702 10.489744 -0.63420814 -0.6337748 -7.468948 1.6647661 -3.4921796 1.7231302 6.0521235	4-methoxy-17beta-estradiol is a 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an estrogen, a human metabolite and a rat metabolite. It is a 17beta-hydroxy steroid, a 3-hydroxy steroid, an aromatic ether and a member of phenols. It derives from a 17beta-estradiol.
9543890	6.3726163 15.322595 5.0354314 -13.406329 -2.5531743 -11.0113735 -11.940775 4.0835547 -17.437763 12.919811 23.220245 -12.376765 7.9911165 -0.2802948 1.4488361 -7.0181003 7.9369855 13.7578125 -22.391562 2.9628966 -3.0998225 -2.0316455 2.7778137 -19.555891 -9.052455 10.844266 2.6095078 21.911358 -10.391154 -11.892265 1.5905952 -12.150325 -8.119018 8.621699 24.762146 13.736225 -3.587291 21.700298 -0.7410208 11.833703 1.7306349 -18.865688 -4.240837 -5.7323737 -18.155672 3.8796844 -2.0158317 6.361521 -5.7116284 11.39297 17.392147 11.150427 14.446353 11.2542 7.0174685 -13.012017 -1.5985173 0.92044413 -0.21463239 -8.124851 -1.0291195 -20.14874 -1.1578144 25.494287 7.6267176 2.736939 3.7305427 -1.3905449 11.07869 -15.325647 5.559724 -3.1934416 -9.008497 6.24224 -3.4746308 5.5520554 -6.3721404 17.267315 7.972734 5.136498 -9.979526 1.1467335 3.88571 20.045252 5.448915 -0.4218265 0.6883168 2.4113982 24.054857 -17.52716 5.6506276 7.501981 15.907132 -4.8999963 -3.312566 -2.4243352 1.140977 1.5676486 6.8516226 9.759842 9.826343 4.12537 -11.097201 -2.2506287 -18.096905 10.953889 0.4271626 1.4154111 8.7545185 16.464306 -9.202667 4.2859073 -21.63076 -8.696004 -0.9435715 4.4025793 -14.452733 13.991345 13.589579 17.808575 27.527287 2.2053502 2.4120798 0.5286638 17.251972 -37.676495 18.883505 27.671041 -6.1497927 20.991066 21.249037 -15.387692 -9.156223 7.5797257 17.727022 -7.392915 7.397595 2.5570867 24.890034 7.812897 -9.266975 0.45702818 4.617998 8.727098 19.931574 -31.982576 -8.110161 21.527773 -17.351156 -0.85269344 0.55911523 -2.3337173 -19.290787 4.8502297 -6.74875 4.9986405 3.9979403 19.500511 31.309723 -6.482678 -22.940598 9.628631 -5.5539374 -12.099103 18.588863 2.612704 7.7923923 20.864765 -9.087732 13.867564 4.336471 15.6144 -2.233864 6.6506605 -2.158151 3.051158 26.038916 7.729159 -18.149405 -14.781686 0.9772746 5.0563803 -9.359573 1.2933283 14.790099 5.8204927 -6.5420513 -1.1083488 9.837375 15.04955 3.3926325 24.431156 0.6057718 -2.5972793 4.442947 8.349457 11.439546 10.851041 11.566179 6.14042 -4.499501 2.47195 5.8591 2.2823145 7.5088696 -11.798283 1.6682937 -7.1133084 3.9701178 -2.2695377 -9.552715 3.521079 14.358765 -19.739506 5.0321045 -5.3736286 -1.3750558 -12.14881 15.948765 -8.306255 -7.9922523 19.205492 -13.05535 9.452172 -35.439854 9.866004 -15.56977 -1.7520742 -11.280965 11.729092 10.079426 4.3634167 -4.7132277 -12.818265 5.772031 1.9247072 23.58442 -4.3857307 -16.155634 -9.13365 -4.5794106 -3.3953593 5.325156 -5.426722 1.3898454 9.3013115 -2.1356325 -0.5011829 -8.263147 24.39364 16.977142 1.7845001 -3.1051579 2.0723457 9.01759 -10.750431 18.447512 -9.098655 -16.966215 -10.296678 8.29732 -10.934855 -5.507567 -8.885366 8.163918 2.2729318 9.560743 -8.914851 17.34742 -6.4598007 -10.971397 -5.4742246 0.34194785 5.1930995 -1.4536673 28.209917 -4.098868 -1.2074988 17.13314 -9.342956 -13.397376 9.6314745 -7.645321 2.0737958 16.471136 15.725768 3.6461046 -10.637475 14.1468725 14.72556 11.815696 4.14696 12.377308 -2.370559 10.235154 -6.537204 7.0937276 0.8832649 2.942874 5.926397	1-oleoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
71464613	-1.5372787 5.9622583 -1.2292348 -11.196409 -1.1815051 -14.357349 0.13850987 4.997485 -5.2093945 0.9256061 3.4406693 -11.597719 -0.5675874 -5.0400777 -3.6237934 -6.202114 -0.7718466 -3.2180119 -12.21883 6.393786 -9.918957 -8.958267 -2.4950843 -9.024547 -4.4200363 1.0544543 6.660204 5.945044 -5.584495 -10.740183 0.46731848 -6.1311216 -0.47021282 9.869973 4.4577107 6.7087054 -2.9637134 6.945953 0.86895335 13.774143 -4.7800336 1.9609432 -3.1655366 -1.0069911 -15.372421 -0.7892201 -0.3648215 4.429681 -3.4881902 9.653123 7.76417 4.941977 0.75129294 6.60748 6.25262 -0.15431044 6.1523266 2.0986378 -0.6385366 -5.1816416 0.9906527 -7.0077934 10.704021 6.3620653 -10.582732 6.7466006 9.375885 5.9562664 0.2675226 1.5342748 2.5680478 8.814969 -11.552431 -0.042549163 -5.8704653 -1.6373298 -6.746123 -1.3451605 2.1722965 10.552968 -11.723194 -7.122197 -6.188698 9.399135 9.028256 -7.3110237 -1.8012114 6.9736686 6.8268404 1.0035057 -3.1001158 1.2558769 -2.6700313 7.7828565 -1.9814599 3.2874856 1.1827475 -2.153732 -6.8903313 2.156981 4.1767592 1.5540216 -5.926111 -7.0919366 -0.647238 -5.685705 -5.577781 1.0755467 -2.7834651 7.3693705 -8.076088 -6.1503997 -9.148714 2.3757715 1.2611284 -2.819644 4.722143 8.5221815 2.4948587 7.860772 3.0761545 -1.0002619 -6.829361 -1.9145727 3.8471386 -8.5130205 14.26383 14.719624 -2.3158362 1.9975611 14.449311 1.1638001 -9.171731 9.8122635 7.98256 -3.9349577 -4.633778 -0.6057784 18.971073 -0.37815186 -2.4477699 -5.114808 0.38323635 8.093419 13.212693 -14.637697 -3.4013214 7.3386273 -8.036559 -0.35365123 2.9049683 -1.9181024 -7.7998714 4.1532936 -0.46855712 0.26911753 10.543987 6.29028 10.288512 -4.729014 -13.914625 0.5406431 -3.7092423 -9.200782 1.8268186 -10.776235 17.104883 5.1935196 -6.4180794 0.10686357 -4.0687284 8.408966 5.462105 3.0159647 -1.0276295 -4.005884 16.870316 13.607216 -13.405473 -17.286236 8.316516 -4.6843247 -8.064999 4.89836 8.25406 4.924428 -6.2111397 2.1997514 7.2185984 9.309014 13.111206 10.656887 4.8201113 -6.586083 -4.0843735 1.9898148 7.0376043 4.9960947 3.5350325 -2.9602487 -9.149579 -4.9417987 1.9015782 8.154169 -2.2839527 -3.1656811 8.73314 4.5892186 8.2162895 6.894477 3.6799593 0.58124816 0.9749648 -2.1692946 5.090699 3.33672 -10.329717 -1.8896551 6.575479 1.3379226 -0.43823326 6.369201 -7.310464 6.3430533 -13.735107 2.200965 -4.70274 5.209426 -10.600429 7.7433434 1.5414994 3.980556 -11.658413 -4.5161896 4.5497675 4.4522977 7.8193564 -0.8246777 -3.4394796 -0.38913554 4.6158705 3.6647365 -0.8951044 -1.4873756 4.263823 -6.782956 -1.4823431 -0.6056926 -7.283295 1.3887743 12.069896 4.555929 -4.1706533 5.8594437 -4.976037 1.4110904 11.617214 -4.1947513 3.6737013 -0.8551935 2.9906235 -10.2000065 -1.1235746 -0.65323126 2.4560254 2.931034 5.6698008 5.0064354 8.573971 -5.711189 -3.6228402 0.61430645 5.02614 7.5919604 9.101016 -2.164252 -2.6720343 0.09430862 -4.750556 -3.1680317 -9.298967 1.844989 1.5795538 3.3404193 8.807095 -0.7790559 1.7577845 2.1028974 4.4766364 -4.4666424 15.658783 -3.6372032 7.1662006 -7.3138843 -3.7853444 -10.9734955 1.3727449 0.25960088 7.6510034 5.626737	Asn-Leu-Asp-Asp is a tetrapeptide composed of L-asparagine, L-leucine and two L-aspartic acid units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-leucine and a L-aspartic acid.
53262384	5.890789 7.519914 -2.9075794 -5.806078 -4.0446715 -7.1611204 -5.238327 1.9728926 -0.96113306 9.7146 8.453157 -8.846405 1.2317818 6.87397 1.0087373 -3.1675391 10.950753 -1.1457852 -11.434973 7.6529136 -8.462875 -10.748054 -10.299307 -8.559825 -8.335973 5.964345 3.6244652 18.465452 -3.7323403 -9.928581 -1.05208 -0.37120563 0.1454315 10.76099 11.179574 3.878563 -2.6870885 10.338994 -2.531314 6.0415816 -6.8327127 0.5061969 11.165848 -1.789643 -6.7250266 -3.2827742 3.6409814 -2.4486642 -4.8423443 7.081006 8.989246 -2.4241369 6.3913693 4.2154436 5.2358146 4.54479 2.0471869 4.302874 -0.4482073 -1.2714636 4.1856894 -8.956919 -1.8690542 13.017164 -4.281682 0.07110453 3.7657406 4.706407 2.96099 -1.6633915 -2.4613416 4.068419 -6.9836016 -0.06466689 3.8322 -7.0397377 -4.3484106 8.903267 5.495204 5.2880235 -7.432467 -6.3581085 -2.4379952 10.569086 5.311175 -7.57953 2.282082 -2.091438 15.575962 -7.6993923 3.796376 1.4814305 -1.5983319 6.2993207 -2.8115396 4.0795703 0.67532575 -1.8541371 -3.2083263 0.3319422 2.4099524 -8.248198 -10.13742 -0.6532452 2.016252 4.2118363 -7.822153 -8.226911 -4.8785844 12.768535 -10.110104 3.623466 -0.7950126 -0.09638314 5.501454 -6.1622005 -0.055795133 0.6887101 5.501686 12.262044 4.417208 3.6475716 -5.432605 -4.5414467 8.619197 -14.20818 13.776868 7.697586 -3.2065902 12.124237 9.45997 -0.2796604 -12.456191 5.4102907 11.21824 2.3515184 5.747137 5.4860816 16.771439 9.469939 -6.9278455 0.43318486 0.8501972 10.856697 4.9920173 -12.410048 -8.228774 9.768748 -7.700822 1.1294252 -2.3291693 -2.6957574 -9.246079 3.4782948 1.8668034 -2.697277 8.749022 7.7542496 11.28995 -6.687385 -13.1360655 3.3618314 -9.853931 -7.7071514 -7.484486 -5.7059464 10.909424 6.426154 -8.4767 -0.21315199 -1.6952497 4.8405437 2.591474 2.5743659 -3.0395234 -4.26155 6.445066 11.322597 -7.1959324 -1.588647 1.9431218 4.194861 -10.229171 1.4864767 8.780286 3.1483405 -5.488838 1.353894 2.4996367 5.879643 10.705344 10.997858 6.3617907 -7.869747 -0.9976995 1.9715734 8.63784 2.8954902 4.399004 1.422004 -1.5438321 -2.741689 7.158893 10.612552 2.204898 3.270419 4.9750485 0.40721035 2.4561825 7.046392 -1.1449175 0.76192284 -0.9571959 -8.212017 7.631131 2.6905365 -4.828441 -5.958259 2.580369 3.1963272 5.062747 -0.2835102 -8.168549 3.807763 -7.1607194 -3.980415 -1.3651115 2.439717 -4.037177 5.835192 -0.6041326 0.18343937 -0.046963867 -6.2097535 2.7387543 5.9198084 7.069764 0.97664016 -0.4884626 -6.7828603 -3.3805609 -2.6336393 -4.5557666 1.3450135 -5.300408 -4.162712 3.5950875 3.8501587 -4.638329 -2.2570364 8.3399935 1.4051136 -1.7852094 2.237034 -2.614787 5.694047 11.022241 -6.7886596 0.26427832 -2.535566 -4.9137726 -4.1278386 -7.113653 -1.3288765 -5.5216455 -3.4111543 3.1457903 -2.8383584 9.532878 -3.523668 -4.7250376 -0.76858926 1.6608903 12.137386 8.615411 -0.9965871 -4.5758076 -3.5808039 -2.53718 -9.808598 -13.935373 -3.3434522 0.11713104 0.32843626 4.107116 -6.459324 -9.205803 -0.49683115 13.263444 4.0227184 9.003438 -2.1273398 13.199108 1.0786786 -1.6009371 -14.838219 5.2209697 -2.3581908 4.3868814 7.843728	6-{3-[(progesterone-4-yl)thiopropionyl]amino}hexanoic acid is a steroid acid consisting of 6-[(3-thiopropionyl)amino]hexanoic acid having a progesterone-4-yl group attached to the sulfur. It is a steroid acid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.
86289749	3.2457833 6.2208242 -1.8680124 0.85909534 -2.1131706 -6.3580437 -5.1519156 1.9294894 3.290104 2.684654 5.5749164 -2.5260525 -2.8855712 5.224086 0.66822565 -5.3911653 -0.3425449 0.82373476 -5.347482 2.5810494 -3.8921108 -3.8899767 -11.446373 -1.7727929 -4.4089017 3.2584276 -1.177737 1.6672188 2.597577 -2.9367285 2.0810616 -4.993068 3.4739704 6.1144567 8.168537 -1.5534347 1.0397191 2.3908677 0.06544006 -3.2417684 -5.9536157 -1.0638922 2.9309542 2.4577608 -3.1661897 1.1877215 3.9775987 -1.5638797 -5.733166 -0.26477194 8.263492 -4.231364 5.588561 5.8817396 4.4065294 0.54901457 -2.6534553 0.8582191 -5.284945 1.2887422 4.2326055 -3.7659423 -1.3972632 5.3241053 -1.9786536 -1.2143701 4.613655 3.5786214 0.6363823 -4.493739 2.637756 -1.3759745 -1.319723 -2.3293066 -0.58708686 -0.039992183 -4.0563755 -0.13270876 2.769505 -1.176232 -2.8253748 -6.1129093 1.0398935 1.9057083 -3.1157613 -3.0960994 2.9165986 0.8698255 0.66494745 0.06520969 0.99380755 -0.018396541 0.15674537 -2.1989284 -8.179241 -1.0304841 4.186122 -3.6170268 -0.041673824 -1.9889202 6.0399065 0.24903083 -7.8545895 -1.7835144 4.2991333 2.4293747 1.8683962 1.8959676 1.1949372 -0.45434695 -1.8532939 1.3141432 2.6807654 -1.0781443 9.160818 -2.595655 -2.843319 -2.6936646 9.028817 4.715077 5.1331296 0.10355772 -5.6686163 -1.7158313 3.5594492 -6.867615 5.959507 3.3229709 -1.9337084 1.8369238 -3.6177197 3.001305 -4.986309 1.9170555 9.397586 1.8555465 8.676894 -0.016714305 6.705747 4.4296417 6.32488 -2.9417095 5.4273863 5.401999 2.744388 2.8113863 0.06347826 8.264299 -4.8386083 -4.290524 0.60029143 1.9765165 -3.4632545 -2.905655 3.7000744 -0.62570655 4.9302974 1.1322777 0.24707782 -0.29231632 -5.680831 -0.05508589 -2.6941981 0.73702896 4.218474 -5.371784 7.9029293 2.2144709 -6.947169 -1.7793088 0.9138441 0.56113493 2.7571428 -3.6404984 -1.42053 -0.636011 3.314914 1.5145836 3.559057 2.6500366 -4.335736 1.3652556 -3.9732814 -0.36679983 -1.6543947 -0.45200232 1.4733912 -2.9673052 5.231917 -1.477846 3.494872 0.017465591 -3.1822338 3.9542615 -5.1122975 1.9044381 1.6983534 -1.7950491 2.2048597 -0.10663606 -1.1206894 1.0037099 0.2997741 8.846207 3.3467817 -1.3854172 3.702255 -0.99759704 2.3717785 2.0538461 0.2726878 -1.7802509 -1.3252496 -2.7020018 0.07987559 0.36901188 0.62722653 0.26458845 0.7241818 -1.6168772 1.5569791 -6.5870953 -2.809006 1.7983283 0.29600126 -4.073449 -1.5808586 -4.6740212 -1.7567323 0.080237806 -1.7792226 -0.23741582 1.6302389 6.1712613 2.6660266 -1.2264899 1.1324555 1.17817 -2.9779341 -0.24296583 3.3901906 -7.3987265 -7.9802446 -0.29902494 1.7004805 -2.5087423 5.310507 0.9774623 -4.9619145 -3.6194758 7.5459986 0.70770204 2.476169 7.149012 2.5517955 3.1679862 3.885674 -6.5128713 -3.7896452 -3.2829075 -0.80375826 -1.5622672 -0.18503653 0.12134069 -2.4533978 -3.1755753 -0.59589285 1.5960717 6.342051 0.9075109 0.95267206 0.38462788 4.946496 2.9436724 7.4670324 1.8511984 6.007538 1.6058923 -3.8971438 3.8498256 -0.053831123 -3.272338 -1.5613195 1.1356198 3.6445398 -4.6851835 -7.2750826 -4.041608 2.187088 1.3704509 5.216694 -1.173821 5.9651937 -2.8658335 3.126472 -4.9384336 -1.1248438 -3.9732857 4.6847186 -0.35145864	Cyclic 2,3-bisphospho-D-glycerate(3-) is an organophosphate oxoanion arising from deprotonation of the phosphate and carboxy groups of cyclic 2,3-bisphospho-D-glyceric acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate acid of a cyclic 2,3-bisphospho-D-glyceric acid.
39948455	2.1293828 3.8489707 -0.17746389 -4.535856 -0.5767821 -1.2173858 -3.5411048 2.4082167 -3.2987 2.569267 4.260362 -3.6007936 -0.37645686 0.10311204 -1.4672812 -1.6237215 4.155555 0.3593105 -2.7478976 3.406888 -3.5215592 -0.7431129 -5.1926723 -5.5924487 -1.9693865 1.8171668 3.0971003 6.0131364 -3.0153348 -3.2431004 0.24005538 -0.8546006 -0.3459444 5.0367837 2.413914 1.1708233 0.67561626 4.4176292 -0.6551585 2.1457915 -4.0377116 -0.33198392 1.9110737 -0.6396675 -2.9564288 0.002414167 1.0937389 -2.5028284 -2.1432614 1.6400164 3.3284647 0.5238075 0.7609707 0.8251858 0.9520134 0.9279535 1.3907722 0.95456797 -2.0948744 -2.0629132 2.229638 -1.9223759 0.3784699 3.9396064 -0.6131534 0.5698323 0.43540457 -0.081370376 1.9955058 1.1243296 -0.41371542 2.035972 -2.4279418 0.5052095 -0.47830802 -1.4959639 -1.1793869 4.128289 2.2259629 3.7026515 -5.016042 -4.778039 -2.491157 3.7137566 3.6591783 -3.5288112 -0.6256262 1.1422602 7.86405 -3.3362274 -1.5136719 0.5879712 0.03248903 3.9451172 -2.1815972 3.2279143 -0.54797333 -1.9578562 -1.0688095 1.6987016 1.3813167 -2.0777762 -3.6339684 -1.6341809 -1.108387 1.0983632 -2.016709 -3.7626252 -1.6107312 5.850191 -2.2133827 -0.7624619 -2.4056497 1.2890162 3.8204129 -2.4428897 -0.6655983 1.5978222 0.8480782 3.4639897 0.9962703 -0.3581345 -2.358661 0.48242444 2.0971696 -5.36819 5.867575 3.2152064 1.1512972 4.941313 3.9921079 -0.07587876 -6.1813664 6.624124 4.5277333 0.37820765 1.2413485 1.3467546 6.202408 2.6773713 -0.58359194 -0.45093367 0.919973 3.3746555 3.1750834 -5.498258 -3.4513078 6.290841 -2.245796 2.0709631 0.386544 0.44751728 -0.11667363 0.227538 -1.6254692 -0.29462713 3.3796751 2.9936302 5.9922805 -2.5181253 -6.7355385 -1.2597739 -5.7052617 -3.4258904 0.15451871 -5.0159435 6.4887395 3.8465602 -4.4847465 0.5245166 -0.9269835 0.52087826 2.3798118 -0.09716181 0.17286608 -0.84176254 2.0245407 4.098471 -5.2337184 -2.6780174 3.7753568 0.48866597 -2.54641 2.866719 3.7146864 1.0297358 0.1747498 1.4473904 -1.6361232 3.1877081 3.9247594 2.2869213 3.110592 -1.8402836 -2.614571 0.13408113 1.3777521 0.8985218 0.84062713 0.7068421 -0.2672102 -0.5230014 1.2495663 3.6436548 0.26757342 1.0936592 2.1930664 2.452028 -0.330975 5.300907 0.5535288 -1.2484895 0.58414173 -0.9934354 3.9685848 0.09425714 -2.5902526 -3.534473 -0.07852736 2.4028149 3.3759599 1.602794 -3.627515 -1.2584019 -3.857244 -0.411887 -0.38860327 0.9274402 -2.64533 1.0690799 -1.9318497 -0.3039475 -3.0843282 -2.9002168 1.6861064 3.2895112 1.469331 0.2307607 -0.5087533 -0.8829174 0.92269135 -0.23639579 -2.688797 -0.12540843 -2.085471 -1.9370123 1.7660017 0.87994397 -2.6189344 1.0107956 5.942542 1.2490097 3.0463474 -0.98535323 -2.9094517 0.9263559 3.3150291 -3.316071 0.1538942 -4.158784 -1.3793788 -2.945801 -1.9690007 1.02528 -0.05745489 -0.7902942 -0.75458026 0.13364394 3.7169778 -0.8523288 -1.5520083 0.45164573 2.5373888 2.355181 5.8986187 -1.9962313 -4.253562 -3.4404747 -2.883329 -1.2713197 -4.970149 -0.15214872 -3.27118 -0.07140207 2.9419236 -1.4619464 1.0859944 -0.9167864 2.18697 -1.0979061 4.6351404 -1.773184 4.789459 0.015165448 0.69503105 -5.4927597 1.0658305 0.50768733 1.1308007 4.09814	2-methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide is a monocarboxylic acid amide that is acetamide substituted by a methoxy group at position 2 and a 3-oxo-3-(pyrrolidin-1-yl)propyl group at the nitrogen atom. It has a role as a human urinary metabolite. It is a monocarboxylic acid amide and a member of pyrroles.
67643	-3.276514 4.741111 -4.0800314 4.886229 0.6988977 -1.923318 -13.665001 -6.5217867 -3.687218 10.830062 10.706366 0.5003206 -6.449861 12.3461 -10.975237 5.5866036 17.95763 -9.905628 -14.9340315 9.994188 -23.000944 1.0020652 9.51786 -6.612387 -13.608425 -2.6895568 5.338288 5.8898773 10.544888 1.3644637 -10.711389 9.582893 7.099574 14.535931 -3.7763286 1.5835534 24.473244 1.3645821 -5.288741 -1.1777328 -7.622206 -3.5713823 -1.3483107 -4.149579 -14.100077 -5.918641 7.2594147 -8.093571 1.6475536 -4.805342 8.033351 14.870069 9.840067 -5.7878447 0.122639984 13.597143 6.500169 -10.725762 -4.944508 -7.4448004 13.838041 -0.12891519 4.2965307 0.4329475 1.1702 2.3941476 9.314994 1.3201724 11.476282 4.0740294 -7.431961 10.900448 -0.69509447 3.5399842 -6.5866823 -7.709634 4.0630555 0.29315388 16.064436 -9.293007 14.718121 -2.0704508 -2.6620214 -1.3183131 10.489868 -10.8394785 5.392046 6.1143527 15.566464 4.308666 -16.839794 -19.958271 7.4401217 1.8146161 -4.351307 3.916522 13.078612 -3.559926 -3.6108215 9.260057 11.922255 0.1519474 8.928682 -3.197138 -11.565006 11.310527 -2.3685417 15.028354 2.2844272 10.150016 -10.759853 0.31821814 3.0486245 -5.1889386 -12.944442 -6.317125 -18.264435 2.369045 1.04106 -2.811769 11.022385 -12.005444 -9.848998 -7.4988155 -6.6707 -7.586085 15.412831 13.163855 0.81790555 13.420922 7.020641 -10.556407 -20.372147 12.540019 10.771442 10.416204 2.1052089 -5.594572 1.9416305 -1.0141937 -0.986623 7.919237 10.201846 18.649805 13.616655 -24.39618 -9.921366 11.753241 -8.176145 5.734328 -5.2195697 -15.935564 1.364573 14.844545 -3.5758915 -5.86092 8.160779 13.702162 0.65232944 -0.4051929 2.4631639 -1.2390974 -3.5301046 0.9994008 -15.391817 -5.163192 17.652782 -4.378653 -6.7017894 -5.2545433 -5.654234 0.8805025 17.361774 2.1486146 18.49452 -16.347752 19.376451 2.9198983 -2.0713792 8.161675 17.746819 6.1682334 -0.90917146 -5.1093655 15.49219 3.1887746 -15.953756 2.9564054 12.093282 8.094281 23.02885 9.68118 3.2238975 -20.10848 3.4619393 -1.0334492 7.5788817 -4.1003675 -7.684958 14.517213 3.3443499 7.4998035 2.0967793 3.923007 -3.0677354 3.8029761 -9.707353 -7.8439326 8.303832 5.5959077 -5.22172 5.2089276 1.1162136 9.726113 14.544286 9.008437 -9.833843 7.842334 -14.869413 -0.35167724 10.22203 -6.8014994 -8.076218 -12.902462 -9.476519 -7.082863 -2.397102 4.630268 6.001006 1.0195074 12.729658 25.707516 4.3192334 -4.8995605 1.8591698 11.2850685 -5.7904205 9.480912 2.341715 -6.1713214 2.7823837 4.4440904 -2.2718215 17.57182 0.13984026 -0.2157146 10.851252 8.914256 -15.841871 -3.216867 4.0935974 16.841362 17.488712 -0.034567773 -17.09806 5.252126 3.4892662 -11.938795 3.2392447 -1.7107456 -5.454821 6.6333365 -3.3151622 -2.181603 -6.2487254 -10.235736 5.188019 -3.191477 3.752947 -1.6742795 5.749212 0.19630969 13.142144 3.3967369 26.248745 -7.6732273 -1.0905564 -0.4939379 -5.312381 -6.76616 -17.638039 5.4362326 -19.635504 5.2064147 5.9713736 -0.7290402 -10.255019 -17.470598 -5.317722 10.134096 13.27792 8.021454 11.520391 -5.2791567 6.221368 -17.779562 -0.19562785 22.679525 7.843449 6.111491	Heptafluorobutyric anhydride is an acyclic carboxylic anhydride that is perfluorinated butyric anhydride. It is used as a derivatising reagent for gas chromatographic analyses. It has a role as a chromatographic reagent. It is an organofluorine compound and an acyclic carboxylic anhydride. It derives from a butyric acid.
24832040	3.6174836 11.934484 -3.4506083 -1.5161346 3.6892486 -4.43813 -0.78225684 8.634994 3.0375168 2.982263 4.0558066 -5.7806582 1.3995473 15.414774 2.3884182 -4.934384 2.9910562 2.2539694 -13.240984 6.965991 -5.78936 -7.2304025 -8.282505 -4.2508063 -7.063052 2.542976 -1.7175289 8.062496 -3.8017347 -4.9775577 -0.8247291 2.0727272 4.5285177 5.8481402 7.99415 5.0914764 3.1465116 6.076146 -3.196165 -4.0597334 -2.5744007 1.5500047 -0.9809798 -5.937793 -8.653979 1.978513 7.8168983 -3.4727538 0.8833852 -2.7385364 7.9597917 -3.7342985 4.944869 5.326724 4.355462 -4.160837 -0.7999578 -5.6275496 -6.4693737 -5.532931 0.07927198 -3.684473 4.6912 7.874093 -2.3625705 3.1811998 -3.5486321 0.7853464 1.3568687 0.8096217 1.9120128 4.334426 -9.656348 -1.9745766 -1.2099135 0.95540714 -9.647474 6.3068337 5.672123 5.8976226 0.6506221 -4.9413123 2.8381894 0.83668584 -5.184253 2.955015 7.442368 1.6976959 8.852534 -4.337089 -7.2411237 -1.1787958 4.2463536 -0.96353406 -3.8376489 2.7224262 7.1111164 -0.865165 2.0890214 1.3960729 4.127643 -1.4649951 -7.662469 -2.5342886 -0.11442609 -1.6550623 4.05571 -3.024214 4.072639 7.231552 -5.4448557 -2.5047379 -6.8841157 -3.4179542 6.746594 -0.46119803 3.7163045 -2.1590664 2.278315 7.8867226 8.95225 -1.4102325 -13.674362 1.060923 5.540438 -11.236346 13.411743 3.2768133 2.115693 9.70938 7.437865 0.82007194 -10.55158 5.3951426 15.194033 1.1738925 7.074194 -0.56628036 11.458275 10.630327 -2.3120499 1.1153772 -0.8673239 5.392555 10.510385 -9.5521965 -2.2479944 11.168771 -12.242307 3.4091883 8.714827 0.33973384 -16.915112 -0.7573263 -3.076913 0.8550114 9.530265 8.103838 8.052522 -9.12937 -1.8636701 2.940261 -13.713679 -3.088966 4.598549 -6.8600516 11.368668 4.151639 -2.6775906 -0.31240195 4.1997924 3.5512295 8.01428 -3.28817 -0.6449132 -3.9983191 10.050975 2.5504928 2.344949 0.8580055 1.2759379 -0.3704816 -2.848835 -5.378693 7.198523 -2.5114074 -1.768938 2.015429 -0.27528316 -3.8305814 11.694873 7.5540433 1.4358853 -3.139974 -4.035071 -0.44126338 -0.2572822 -3.3413734 -4.3313556 -2.412405 -2.975639 -8.016954 7.165169 6.018151 2.4627085 5.1442337 -0.33279452 -2.618914 8.10427 6.484251 2.598795 5.302876 2.2058518 3.6939986 1.6098987 2.6555717 -0.8785233 7.4602337 5.3242145 -1.6343694 -2.4530523 -7.6659193 -5.491599 0.5927167 -7.1095695 -6.213959 1.3716784 -3.8168845 1.7974597 -6.3670745 -0.37249118 6.6051655 -0.22719347 -2.8596096 -1.5609207 -1.7352706 3.867451 -2.5826073 1.076374 -0.536332 3.0882425 -5.3287253 -3.5914369 -3.0539641 5.3724155 -1.2859393 3.2707992 -0.6252471 1.6402296 0.6162823 3.104328 4.0231223 4.7498164 0.46802408 -1.3374699 1.9712589 1.9315274 -8.070181 -1.9962271 -5.449201 -1.3938819 -4.2719116 -6.2450514 1.749211 1.6923822 -0.68689644 1.4787184 0.14787887 -0.55705196 -0.3943167 -0.4800529 5.180419 6.377733 -1.8543801 8.094485 0.60495186 1.0164464 -4.092246 -0.7794472 -0.33771276 1.65796 -6.105276 -7.4247375 1.3892896 4.724164 -7.19193 3.3052032 -1.2723187 2.3519385 -2.3962119 2.1925406 -1.8065922 5.0676775 -4.0120254 2.1875827 -5.992321 -3.7858791 5.9742723 3.0924046 4.0045776	Oxythiamine(1+) pyrophosphate is a 1,3-thiazolium cation that is the cationic form of oxythiamine pyrophosphate It is a 1,3-thiazolium cation and a thiamine phosphate.
60933	0.13791807 9.287984 -1.474582 -1.9575336 0.73112285 -7.340754 -3.7574506 3.9756403 0.4935218 3.5140743 6.148747 -7.6957674 -2.8197646 6.9415493 -1.1989123 -1.6391435 0.29526532 1.2504807 -10.725771 5.0175467 -5.4791613 -1.3123605 -5.18621 -2.806381 -3.2173214 1.4520988 -2.2842855 5.070805 -1.3061816 -4.6910014 0.34946898 -1.0364485 0.72535384 3.6531804 5.3286204 1.981836 1.2239202 3.5366404 -0.4384669 -1.3829775 -2.8954535 0.2307226 -1.9266909 -2.6311488 -6.646781 0.46975598 3.786251 -0.8406609 -1.4591067 1.7846005 6.1361628 0.19814137 2.5496352 2.3495178 2.638043 -2.1768975 0.26703215 -2.737387 -4.4985747 -3.6436625 0.52874243 -4.311951 4.343846 5.528285 -2.294613 0.7044138 0.9017636 2.0764627 0.98091507 1.9345589 1.0787114 2.0559766 -6.023148 1.4062618 -2.2924998 0.68456167 -3.3178272 6.135132 3.7624915 3.754475 -1.7960689 -4.7471104 -0.077893525 1.4721023 -2.157254 -1.3342764 5.7610955 5.204857 8.263225 -3.33266 -1.9818296 -4.802552 1.22145 -0.17152 -2.872737 2.3972366 3.1783159 -1.6618298 1.1311147 0.7825717 2.8126884 1.0743111 -6.693585 -2.2237496 -0.73269916 -2.3212729 2.8108404 2.2732613 1.1524132 5.2022743 -5.064042 -3.6296782 -3.0671854 -1.5416182 7.6089635 -1.1058218 -0.23970588 -0.17088015 3.1068726 3.8770025 5.718861 -1.3287102 -10.855494 0.099060476 2.048221 -3.4522023 9.016897 7.3775034 -0.6859144 5.2339115 4.362169 2.314802 -6.692583 4.2960863 10.029668 -0.33072606 4.0458293 1.2910905 8.182121 3.4810734 -0.66244376 -0.2515206 0.8537523 3.01911 9.9075575 -5.1805353 -2.7936394 9.930029 -6.103431 2.370642 7.712089 -0.4871982 -9.887052 -0.29777712 -2.311626 3.7859979 8.506176 6.255021 5.6782084 -4.411719 -2.1328263 -2.2027173 -9.172932 -3.7783391 2.2231321 -6.1915183 13.096457 2.441019 -2.6343374 1.3969326 3.1423738 -0.64507955 5.8446994 -2.0610003 0.77958 -2.0586793 8.566345 1.1242673 -0.17320636 -0.054769486 -0.15064403 -1.9273635 -2.5607526 -2.089799 5.3280644 0.32159528 0.7400177 1.1344746 3.1524734 -2.0339456 7.875478 3.9939387 0.62844646 -1.3084152 -3.680914 2.720693 1.8373904 -0.97160006 -2.0501013 -1.1827917 -2.0569825 -4.8297925 3.6899254 4.602697 4.3175697 2.1624012 1.341768 -2.2911477 5.4073267 4.532448 0.17625321 3.6546514 1.5088995 4.338094 -0.021643724 2.4932194 -1.1958414 5.536553 3.710259 -2.0744662 -1.1091404 -10.312498 -3.0097735 3.1554668 -7.6764197 -2.7294466 -1.3038622 -2.5156624 -0.23781365 -2.9375234 3.384844 5.9521413 -1.2588863 1.5678592 -1.1793315 -0.17613123 5.364494 0.6959765 -1.0855889 -1.0331146 2.727262 -4.640367 -4.1455016 -0.70908964 3.7691755 -1.7060504 0.64695865 -1.298946 -1.6443124 -0.020359412 5.333381 2.4306295 3.5517716 2.2874217 0.6785343 1.8593051 0.5887909 -6.6637096 -1.0213616 -0.3486506 0.43755174 -1.4402926 -0.24593984 2.5937424 2.770992 -1.5474051 1.1453406 -0.7448183 1.1514876 0.15131378 0.2450545 2.722234 2.4288704 -1.1186877 10.7596445 4.6007047 2.7449455 -5.778331 -1.4387509 0.4895993 1.5879936 -5.55769 -3.5073946 0.9281039 5.142991 -4.0231676 0.9276162 -3.4329438 0.1848168 -0.76619774 2.202007 -3.780421 7.1182427 -6.0547953 1.1760706 -6.624766 -2.5349371 2.1581898 2.914661 1.7710607	Cidofovir dihydrate is the dihydrate of the anhydrous form of cidofovir. A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients. It has a role as an antiviral drug and an antineoplastic agent. It contains a member of cidofovir anhydrous.
136715	1.9822917 2.426528 0.72604483 -3.8079684 1.7166088 -1.9357495 -1.8893595 3.1109269 -4.291084 2.1902864 3.6275964 -6.5616426 0.3186716 -1.2815483 -1.2381061 -2.481234 -1.3144178 1.7187941 -4.923986 -0.33630008 -4.0425253 -2.7218301 0.7565255 -7.2274923 -1.2618201 3.4473214 0.38548616 4.1583223 -3.4945853 -3.7463746 0.8019171 -2.7958193 -1.588113 3.9258318 3.7646239 3.660375 -2.513296 6.926265 -1.7891465 4.1376643 -1.4876406 -4.906667 -0.32876393 -1.5284669 -5.5601497 0.28961933 -1.4507358 1.834024 0.73157984 4.406209 3.2399895 2.1894257 2.7546444 3.0784192 2.0381842 -3.723446 2.3617918 -0.97220486 0.076790094 -2.0576918 -1.1837497 -7.2730975 2.390408 7.9767694 4.321744 0.55032223 -0.2792038 -2.096864 1.1855541 -0.49419075 -0.34384677 -1.3982564 -3.2666888 3.3039856 -1.3078718 0.995419 0.12241134 3.800242 0.9256089 0.49865726 -3.969513 -0.28131288 1.036721 4.322484 1.1723146 -1.2520059 3.067535 1.4053643 7.594984 -2.767505 1.643257 3.5769901 2.2521906 -1.3834593 1.0547811 0.6901876 0.08402939 0.06036959 3.4627888 3.8342085 2.89753 2.9364533 -2.9962323 -0.70234215 -4.1025953 3.6242158 0.22806533 2.0499136 0.6037334 5.529093 -3.2005882 1.9718685 -4.8954644 -1.4630058 0.5974622 -0.7307339 -0.93393415 3.141883 4.0050573 4.760573 6.2306576 2.7436938 -3.7105827 -0.4659849 1.223305 -6.756454 3.8403053 6.0462847 -0.105620265 3.002693 7.080729 -3.2221575 -3.3390918 2.8540957 3.6282704 -1.768394 1.8946825 2.1484516 7.7294574 -0.6126765 -4.415084 0.33439118 -0.48637867 2.891714 5.6976357 -8.027539 -2.2694535 4.87659 -3.861952 1.8657854 0.7028145 -0.12293415 -4.738531 2.5720239 -2.5141618 0.9959231 3.4017901 5.7700405 7.4644327 -0.25646055 -5.200054 1.1392331 -3.1554797 -4.468399 4.4371266 0.5209949 3.7156904 4.294537 -2.967796 3.9272325 2.3367302 6.604992 -1.1589221 0.92660314 -1.911243 -0.16230126 7.540311 3.8537085 -6.819031 -8.631868 0.7168251 1.1181705 -2.9789288 1.2358605 4.667406 2.5241506 -1.3760502 0.6466637 3.365274 5.1284895 0.3894993 7.533224 -2.4224036 -0.012979999 0.24218506 0.72989756 0.6330516 3.4527373 2.3986447 1.0840734 -2.4075723 -0.5338224 1.5823765 2.184996 1.0699809 -3.8107977 0.05955647 -0.2857542 0.30535865 1.2905173 -2.202003 -0.51690364 2.7574377 -4.812582 -0.44155753 -0.07430971 -3.6926115 -1.4582713 4.0812917 -2.965627 -2.3516595 3.1127403 -2.1511817 2.9031038 -10.688237 1.061538 -3.29032 0.42362514 -3.6797001 3.6503966 0.2507546 1.0434682 -2.393865 -3.4343562 1.7151873 -0.059392624 6.179561 -0.030473743 -2.5937088 0.07978235 -0.7552571 -1.187362 2.811731 -1.1055387 3.1194856 1.9308077 1.1833484 -1.533876 -2.8695846 3.5598803 3.384505 -0.041339055 -0.5780783 1.9656204 0.6000585 -2.0488749 3.7955348 -3.0268235 -3.827449 -1.8110007 1.5151682 -2.5301397 -1.201392 -2.7225814 3.860245 1.1707109 0.74701196 -3.9911757 5.023787 -1.3068312 -1.3081669 -3.502892 -0.09872924 0.831144 1.3673177 4.879849 -1.884759 -1.5987298 4.6059694 -2.072693 -3.4197762 -0.48302272 -1.2456139 -0.275211 5.537318 2.170491 0.77044326 -1.030447 3.401915 2.7394001 4.3720474 2.126522 4.445907 -1.586306 1.1595979 -6.4209943 2.2929943 0.26515663 1.5234681 3.3975859	7-tridecanol is a secondary alcohol that s tridecane substituted by a hydroxy group at position 7. It has a role as a plant metabolite. It derives from a hydride of a tridecane.
5351516	7.6908846 7.263614 -0.44388387 -5.155112 -7.9490023 -7.964088 -6.9118495 -3.0003827 -0.5765383 9.385944 9.8103285 -9.024646 -2.0949428 13.034173 4.2249312 -0.67733383 11.326575 -3.203728 -11.960151 6.729921 -8.411182 -11.02436 -9.613363 -0.3783447 -11.7854595 3.8234162 0.88726723 18.006811 -0.40523642 -6.8115907 3.3657017 -0.13463034 -3.8288236 8.436341 16.661 0.23656538 -1.279429 4.580395 -6.678665 0.16974595 -4.1904774 1.522208 12.354416 -2.9162753 -4.1625357 -3.659663 2.262038 -0.7391519 -3.6313782 5.5325203 9.3271885 -4.266803 5.9447045 0.75890905 1.663607 8.478578 0.72374064 8.504336 -1.3081229 -3.9406579 8.235998 -11.744686 -2.7319567 15.486804 -4.098099 -4.0668955 5.6208057 6.2664204 2.9236033 -7.082101 -7.33365 3.9372835 -9.818259 -2.5533214 4.573958 -3.7288394 -2.8233182 13.030434 3.7223532 6.9498644 -3.3461478 0.73989046 -0.81257045 12.029583 4.263435 -9.246912 3.5189285 -7.2949114 14.534965 -4.9749207 4.9619856 -4.0264883 -3.7487159 0.4736041 -2.5151963 8.712443 -2.1234467 5.317843 -7.6694765 -2.840858 2.069228 -9.791021 -6.9892325 1.384593 7.474673 5.6792345 -8.851509 -7.231058 -5.3767524 9.543455 -9.8785305 0.7461206 0.42441344 -1.0328292 8.278754 -5.1255145 -2.7488267 0.49659866 7.8231683 10.821526 4.6984296 4.154087 -3.1226368 1.5235295 10.600779 -15.275282 12.441725 7.737931 -6.7751575 6.627078 4.7079043 0.4621653 -11.09676 1.7847999 9.412837 1.129845 3.9481199 3.860916 10.445461 5.901998 -5.549211 -0.17084414 1.9241842 6.410945 1.8589606 -9.152177 -7.1934314 4.896415 -4.566246 -2.63473 -7.02284 -4.1776857 -9.76995 5.923583 5.7742724 -4.4712205 1.7581863 6.60449 7.6930475 -5.088927 -4.4742026 3.2892885 -3.1023915 -6.334889 -10.9299965 0.4231916 9.803209 3.2608893 -6.1910686 -4.302444 -3.4212942 9.548875 -0.51904714 1.0290132 -4.349387 -4.5856237 0.5841407 8.692851 -4.8913317 -0.9535366 -3.2839398 6.275912 -8.783115 0.26272038 7.6285377 2.2444491 -6.3475766 1.697415 3.8231816 5.812651 8.390039 6.694229 4.075652 -9.413511 6.458109 1.2576232 10.905329 0.39442122 4.0610147 4.274671 5.4565263 4.35421 4.3672037 8.27468 4.6482816 4.269268 6.356527 -3.6865535 4.3582587 3.6346734 1.0719002 -2.5725393 -6.785099 -7.8435993 2.5782425 3.3511703 1.4178829 -2.9823031 -0.41747743 1.6708571 5.24485 -7.8435926 -3.3628795 -1.1671106 -2.1630764 -6.817103 -5.55842 2.5962994 -0.73214686 10.484015 0.77563286 1.9575995 5.512415 -3.6005096 6.2633777 0.8782481 3.7839627 -0.25973576 -4.1494565 -13.283575 -7.533816 1.0510207 -3.8596392 1.7413605 -5.6965733 -0.00085030496 -4.639442 3.5433476 -7.155016 -6.406219 4.392108 1.876821 -1.4570959 4.1043415 1.7962642 7.712632 5.851776 -1.2441535 -0.12766986 1.3193579 -6.8807116 2.5715697 -6.6461916 1.7543998 -3.7231662 -2.727255 4.4796534 -1.5527667 5.8793826 -1.9030619 -0.2582904 -4.7027345 -6.886452 7.738641 10.137092 -0.12769547 1.0942295 4.2589674 -1.954507 -7.6026316 -11.455618 -0.48133272 -0.8063793 5.9157343 2.39999 -4.6661158 -15.233059 -0.16215041 11.16139 5.0239673 5.465936 -0.2775568 14.891895 -1.6586615 -6.4176793 -13.847465 -0.014721572 -3.3285835 0.46074417 5.494191	Ergosterol peroxide is an ergostanoid that is ergosta-6,22-dien-3-ol with a peroxy group between positions 5 and 8 (the 3beta,5alpha,8alpha,22E stereoisomer). Isolated from Ganoderma lucidum and Cordyceps sinensis, it exhibits antimycobacterial, trypanocidal and antineoplastic activities. It has a role as a metabolite, an antineoplastic agent, an antimycobacterial drug and a trypanocidal drug. It is an organic peroxide, an ergostanoid, a 3beta-sterol and a member of phytosterols. It derives from an ergosterol.
21879740	1.3990014 1.8569893 0.93674755 -3.0010917 -4.089282 -3.997616 -0.1118487 1.5053606 -1.7633829 2.793998 1.9953474 -2.215417 0.8583878 -0.82351804 -1.806921 -1.8548818 -0.61643624 -1.04421 -1.3554666 1.0817655 -4.2672515 -3.9811661 -3.1167126 -3.548687 -2.5385895 0.43342543 1.9541692 3.1948514 -0.9338922 -2.5016596 -1.9538579 -3.429394 -0.71581507 1.5270199 2.4915557 1.2043579 -0.6480818 1.9850931 -0.2197995 5.459153 -1.7334388 -0.7115792 1.3189783 0.28902572 -1.5033002 0.3711068 0.47001138 -0.58387995 -2.1419685 0.44179744 5.0543346 -0.17171578 1.5501806 2.481215 3.0548043 0.9428725 1.6671712 -0.06212032 -0.62870634 0.21342751 0.6252222 -1.3816692 -0.43015468 2.0131164 -1.4628184 2.7279096 2.4173732 0.23838854 2.1852844 -0.6729711 2.0505264 3.7214422 -3.8304424 -2.0874863 -2.5393832 -2.0584173 -3.6539454 -0.78503466 -0.13940786 1.8769655 -3.005074 -2.626085 -1.3186197 1.0795355 1.877081 -2.1748207 -1.1516169 2.5010092 0.7571866 1.4743148 -1.0303905 1.1773343 -0.7957649 2.6360192 -2.5655682 1.7428769 1.4955051 -1.4286674 -2.275721 -0.35657078 2.5193024 -1.7161659 -2.495324 -2.1233065 -2.0936165 -1.6467025 -2.5213394 -1.5185633 -0.12650028 1.9835873 -0.2560757 -2.3935668 -2.310768 1.2797754 1.0391338 -0.11627058 1.5899218 -0.36530206 1.9532253 1.2044234 1.8194338 -1.5668637 -0.83342624 -1.4086022 -0.31101424 -2.0398293 3.1472962 3.5011334 0.03351921 -0.40747297 2.8852851 -0.5915719 -4.2622957 1.5677255 1.9819729 1.068569 0.27677667 -0.042550854 5.3527675 -0.787501 -0.77182233 -0.89981955 -0.9145948 3.4423728 3.379759 -4.4883637 0.5625224 1.294168 0.12546778 0.7257305 -1.549033 -0.03815476 -3.2406497 -0.28087038 2.7385697 -0.6383716 2.5758848 1.6710317 1.4572165 -0.31694284 -3.5218797 2.0740087 0.45525238 -3.7521691 -1.2938275 -3.908019 2.4545517 1.891501 -2.53342 1.1646594 -1.2565336 1.747991 0.13241747 0.8934625 0.4298027 -1.684406 2.7670698 3.178247 0.41705918 -3.7378423 3.9775429 0.2413554 -2.06741 0.5852157 1.1376777 -1.4161315 -4.347821 1.4264781 1.5562526 2.1732717 3.5760238 4.3174734 1.4822954 -1.103414 -2.8859148 -0.08532094 3.008639 1.241029 0.27770996 -0.67971456 -3.8255355 -0.6569027 1.5726618 3.3541071 -1.6529456 -1.2941115 2.9228795 0.26011008 2.6551456 2.1433558 -0.17028321 -0.6482277 -0.8448295 -0.33815116 2.4033313 -0.20831257 -2.841479 -2.3649628 2.4103973 1.3207283 0.59689873 2.4469514 -2.6322834 1.8763089 -5.187367 0.35531738 -0.1820537 1.5114086 -3.1490893 1.4338547 0.2593197 2.0823193 -1.5390915 -2.0009987 2.7144647 -0.23173857 2.1204734 -1.9200536 -0.29180318 -0.58378655 1.8821484 1.08427 -0.597972 -1.5359592 0.9691886 -2.077508 -0.5293655 1.618 -1.5506952 -0.5909842 2.7725651 2.0378578 -1.3610071 1.4619573 -0.5402078 0.44719803 2.4471593 -1.7133352 1.5959638 -0.3487252 0.91644734 -2.0086946 0.014599092 -1.8064957 -1.595669 1.7598392 0.7214024 0.517153 2.1063242 -1.8604207 -1.8421423 0.94163024 2.5553198 3.5224147 1.7315196 -1.5912158 1.7774872 -0.23767294 -2.0726671 -1.5008531 -3.228078 0.1839079 -2.008992 -0.61262184 1.3038826 -0.97096485 -0.4132114 -0.5277793 0.7413738 0.12401835 5.9293175 0.5987358 2.3194034 -2.090305 -1.3112193 -3.0844977 -1.0020285 0.094743036 2.8564396 1.5290666	2-methylene-3-methylsuccinate(2-) is the dicarboxylate anion of 2-methylene-3-methylsuccinic acid; major species at pH 7.3. It is a conjugate base of a 2-methylene-3-methylsuccinic acid.
131801227	3.7194893 4.4586077 -0.37085947 -13.400337 1.9316006 -8.147434 0.0861451 9.60629 -6.64558 5.496695 4.8475246 -18.959618 0.99028456 2.9275248 -2.70884 -7.304105 -4.2750225 1.0957775 -12.006918 2.732345 -13.399594 -7.322477 -6.8365955 -16.158974 -8.610426 7.5953417 1.6854192 16.709719 -9.385793 -8.062522 0.4933172 -3.8986518 -3.9574625 9.5292635 13.924983 8.809287 -5.8133655 12.132115 -7.3717785 7.3747234 -0.5332065 -10.381498 -2.85662 -5.991188 -17.139612 -0.32587355 -1.1774677 4.8568487 0.8878946 10.403802 8.194786 1.0677999 5.0329194 7.184336 7.5462747 -9.157963 3.685756 -1.7017769 0.08993924 -6.0259423 -4.017365 -17.366104 8.666031 20.889128 4.418419 5.252764 2.2099895 -1.9779654 4.1783867 -1.4595635 -1.3193619 1.7067745 -12.212534 6.990104 -4.1278915 1.5430126 -4.861287 11.864545 2.4780793 5.3520675 -10.337369 1.9543781 0.050617114 8.2011595 2.0599523 -4.4458494 10.449296 2.9714663 21.809893 -5.0846925 0.17062484 5.2384224 5.7409034 -3.9736638 -0.19151469 4.490599 0.55437636 1.0106379 4.1261973 9.895899 6.556175 9.745387 -7.515025 -3.499226 -10.075105 5.4531775 -2.2026823 3.7384357 1.8122985 14.705065 -9.731685 0.23480254 -12.94745 -0.023909219 1.5524254 -2.612576 -0.80630076 5.3449674 8.237226 14.848833 14.827067 7.6868486 -12.241967 3.4112198 0.50077313 -17.165068 13.726982 17.752047 -2.7309573 4.376586 19.286509 -7.382558 -10.527839 7.0311704 8.142675 -4.1895123 3.5945933 5.379802 21.990479 -3.6220238 -9.948515 1.8966244 -0.73909473 8.096601 11.943298 -22.41939 -5.1266494 12.024571 -11.347132 3.5757148 1.6265578 -2.4630656 -14.984469 8.395923 -1.7423583 -0.091298334 8.500544 14.800625 16.585045 -0.023229484 -10.601333 3.2761827 -8.67979 -12.534112 4.6417437 -0.82380956 10.136755 10.30889 -7.620466 4.8588576 4.705549 16.298473 -3.6047428 1.8439448 -6.1301613 -7.6736217 18.60064 10.422744 -16.941584 -22.454473 3.9046333 1.829881 -4.93259 2.8812234 11.957087 8.013242 -0.7766613 3.323425 7.167188 13.382474 3.8255367 19.921925 -5.3959327 -6.190002 -0.52925944 0.89007133 0.7899195 6.633367 3.6905632 2.602517 -8.352202 0.22295995 8.0048 9.029759 2.336688 -8.167184 1.6822252 -0.39482373 4.780611 4.2345495 -3.177685 -3.5633416 -1.048716 -9.835846 -3.9246912 0.63156873 -5.940089 2.577919 12.782125 -3.5855436 -6.778297 3.1625576 -7.3918114 5.464332 -23.67851 0.22623025 -9.109057 2.9866686 -7.6768093 10.404867 1.58004 2.9061155 -7.759169 -6.719998 6.494987 -1.6929626 14.258435 -1.6896958 -3.4058423 -0.9925589 -4.130401 1.3712419 5.6666994 -4.675347 7.488797 4.706411 -1.9152193 -5.848543 -5.6621943 4.0994864 6.802726 -0.47176456 2.4120653 5.283837 -0.6394959 -2.988088 5.785986 -8.089485 -6.2126617 0.7301309 1.2724204 -4.353046 -2.4606643 -2.2918057 11.956667 4.2359233 4.927715 -4.82905 8.264762 -4.8687396 -3.7592442 -7.4166827 2.0562515 -1.6032476 9.664456 9.467128 -1.184446 -2.9585524 7.0453506 -4.959181 -7.935123 -0.7821607 -5.4802337 0.59295154 11.981369 0.9149051 -2.5093672 -2.424985 8.079578 5.206143 10.577725 4.769532 8.3707695 -6.70779 -1.331795 -15.794255 2.7164264 2.6478674 4.3391953 7.75705	Phosphomycoketide C32 is a C32 phosphomycoketide in which all five stereocentres have S-configuration. It derives from a C32 mycoketide. It is a conjugate acid of a phosphomycoketide C32(2-).
441706	9.04091 7.604533 1.2402513 -2.7653236 -3.537918 -2.6790223 -7.651029 -0.012096088 1.1788774 8.5094795 6.363209 -6.1631346 -2.8572512 12.539112 0.46113035 0.2715982 14.408677 -1.4449399 -9.037584 6.560121 -3.5865068 -7.8697085 -11.963585 -0.85259986 -9.340727 2.1112812 0.26757985 12.989529 -0.27023262 -4.0785317 3.4899888 1.8968725 -1.6968002 6.501381 12.280515 -4.0287437 -0.5567253 6.587949 -4.2222958 -2.401787 -8.018572 1.2011386 13.008615 -0.9223806 -1.9171181 -2.5143313 0.91823447 -0.9843149 -3.0426426 4.2108293 6.5518007 -5.731547 3.550874 -0.025696285 1.9654835 7.105447 -1.9512208 7.218807 -1.9979339 -0.9945124 7.4743595 -7.8956246 -3.9466379 15.488704 -1.4275091 -3.3417473 1.4814379 2.6698287 3.455933 -4.4751463 -4.5913057 0.4612093 -5.333505 -0.63901436 3.9749331 -3.280608 -0.95662826 14.007829 3.832965 5.2583265 -5.840938 -2.6461916 0.59653556 8.921752 2.0009625 -5.782773 6.2259593 -4.508215 13.800448 -5.23726 3.5959153 0.72346044 -4.710569 1.6302158 -4.6114335 3.7181993 -1.0300204 1.5474168 -3.6842628 -1.2385495 3.5628126 -7.0649624 -9.2055025 1.2192295 7.009816 6.8962417 -3.2764032 -6.5378494 -4.3506413 8.936837 -5.342735 4.441709 5.0086365 -0.66625583 10.748203 -7.6962876 -2.1396642 -1.3443203 8.590615 7.298511 1.7891793 4.1895022 -7.4890456 -1.3296876 8.674028 -11.839845 9.795204 2.5523217 -2.5817666 7.7333164 0.5517576 1.8040185 -11.893529 5.65192 12.402202 3.0802073 5.126362 2.865787 8.893881 7.5683126 -4.266762 -0.108016245 3.4720728 4.2423215 3.0471036 -3.6022 -7.8321433 9.407308 -6.2483344 1.1086639 -2.4665792 1.5820308 -5.7219477 2.4933965 3.9528692 -0.61105525 6.810138 7.4388824 7.9905496 -3.160518 -7.851573 -0.116450764 -7.6515803 -3.786285 -9.290529 -1.0041455 12.914801 3.6828349 -5.627698 -3.8256984 -0.46217263 3.9559834 2.1828597 -1.9131129 -3.8334763 -1.8545575 0.3215105 6.4946556 -2.3603969 3.7798762 -4.6103673 3.9142368 -5.9000406 1.4452335 5.194121 -1.3321996 -1.164963 -1.350749 2.4247093 0.93111455 7.8446894 3.821128 1.8437183 -3.7665315 1.6815677 3.2917328 5.0764136 -1.4834706 3.3080392 5.9789376 4.207037 1.5768278 3.8745594 8.68827 5.6424394 2.0446246 4.530841 -1.4198935 1.9637221 6.537365 3.1079924 -1.9081651 -5.635872 -6.6169624 1.4343638 2.7784953 0.6395577 -4.521744 0.70857805 1.6021575 4.5250583 -6.708614 -3.3579648 -0.35221055 -2.4709108 -9.338463 -5.547213 -0.42956278 1.8850554 5.3677497 -1.2501649 -2.4002635 5.575551 -0.7536739 1.2386104 4.8574233 4.996515 1.6864438 -3.0222983 -8.472995 -4.1348524 -4.3651805 -6.8565183 1.1741079 -3.391384 -2.611878 -0.045820415 3.0516508 -4.5948877 -5.4483347 4.140411 1.9245028 -0.37556309 2.0490236 2.8733861 8.553089 4.6227937 -8.552024 -1.0205371 -1.3872622 -8.490087 0.49891979 -4.2985015 -0.8942299 -4.6890845 -5.570688 2.2120547 -2.1954668 6.3742714 -0.19632256 -1.9591929 -0.71900463 -3.1601064 6.147394 9.86716 0.38936463 -2.2347937 -0.40412962 -3.635428 -4.268141 -9.512489 -5.8887105 -2.635977 -0.0074626952 0.46024638 -8.79828 -11.267309 -2.544205 8.15022 3.2154608 1.7332798 -2.6552405 15.422713 4.5641117 -2.1954021 -13.951927 2.184155 -4.2164316 1.6887709 8.630883	Ajaconine is a diterpenoid, an organic heterohexacyclic compound, a tertiary amino compound, a cyclic ether, a primary alcohol, a secondary alcohol and an olefinic compound. It has a role as a plant metabolite. It derives from a hydride of an atidane.
126456458	3.633447 12.035125 -6.257934 -5.3086934 -13.516885 1.6024654 -6.568784 6.1473293 -4.2414484 4.521472 8.598382 -9.187653 13.579981 25.517641 3.24916 -8.947196 13.8084 -0.90782976 -16.935673 6.59925 -8.056508 -5.778453 -5.686759 -13.978307 -9.194316 -0.29464325 2.9384918 14.8933325 -6.80962 -8.961971 -7.4737487 -3.836843 4.730182 11.066263 12.521329 8.687202 3.1845665 8.839077 0.76189494 3.0206804 1.1203202 -9.262258 3.9407272 -13.008787 -5.299263 -1.1838537 5.161621 -4.406334 -0.810753 1.286478 12.195166 -4.995808 8.162134 15.07977 3.127489 1.1868951 -2.7125812 -7.796542 -4.2660847 1.7316463 -1.2287478 0.05056602 -7.0725446 13.581188 -0.17086709 5.499825 -0.8406763 6.037902 6.9382286 -9.515792 10.411349 7.864372 -13.477207 -10.060376 -5.526429 -1.6920608 -13.844714 14.924676 16.275486 15.782043 1.0308015 -8.94686 7.273196 11.331757 -0.2514382 0.38891923 -0.87819564 -1.5221953 8.697147 -7.934328 -9.468326 4.703771 7.424574 -0.75817764 -6.00213 7.141873 3.5386362 -0.6154624 -5.1688256 2.2316728 8.670253 -16.175085 -14.432188 -6.4296985 -2.1271732 2.7922 7.9500694 -6.8946257 4.0957265 1.5796902 -2.323744 -0.5454358 -15.647021 -8.5209255 -1.1094984 -3.4493532 2.1119401 -6.8712626 6.1185365 13.744104 9.857547 -3.2823114 -7.8795943 -6.359667 8.203913 -17.982466 10.802932 -0.7043867 0.7878979 6.418684 11.828072 -13.699475 -17.844034 -1.9404778 17.549923 0.4651578 3.0346854 -2.8109734 20.013468 13.190576 -5.9357195 -2.4124906 -0.43206817 12.199946 12.573946 -11.069798 -4.393536 8.772714 -11.788785 3.016169 0.059547365 -1.9435477 -34.328197 4.110366 0.16978301 -7.2262144 6.342855 12.958246 6.9356036 -13.212799 -5.3709383 11.443342 -4.417593 -7.4869637 7.5883183 -4.683194 5.3556275 12.631885 0.9335904 3.99885 -7.1349516 2.911427 2.684299 -3.8148057 3.3295548 -3.4130964 10.967936 0.65709805 6.0242634 5.467878 9.659714 -2.8928075 -4.342619 -7.486728 9.175115 -12.679665 -22.52532 7.4289794 5.587303 2.0231843 19.591112 15.361223 -1.9355563 -5.4392996 -5.0580935 4.315869 8.3380375 -6.257223 5.7784357 -1.303004 -2.0315669 -7.671838 8.983191 4.7437763 -6.95119 -2.0041244 0.9195906 -12.696367 9.7277 2.1193066 0.7218784 17.444115 9.94099 -2.3957348 14.90895 -5.199873 2.2769768 1.5846682 6.4907146 3.413453 3.185574 -6.535994 -8.952974 4.2696805 -23.936768 -0.79081714 8.640312 -12.037972 0.63194203 -7.9235883 2.889706 10.190591 8.88036 -13.356744 6.0917234 -4.2756467 6.852395 -2.2544389 4.80028 -1.4344356 7.339153 -9.99763 -4.2291155 -7.843916 -3.0317297 -2.118258 5.3375697 3.218785 -4.0605946 4.4382076 7.914262 7.5297 3.6222212 4.3681993 1.7650496 0.10051812 14.455009 -9.678158 -3.7188904 -14.769863 2.430424 -7.0243745 -12.377238 -2.2872705 -16.917564 9.177072 6.6155477 -1.9471538 5.3617954 3.754968 -7.466164 2.296078 9.811629 13.3124695 -1.0242339 -7.8439245 9.425701 17.888838 2.446502 -12.5695305 -19.644201 -5.6642017 -15.424869 5.163913 8.109473 -5.738058 -4.0897117 0.05859381 11.599893 -1.3951261 4.7876706 4.2509856 12.164684 -2.8609235 2.897554 -1.8342229 3.5435836 4.3069377 0.281179 4.241202	Anaerobilin dizwitterion is an iminium betaine resulting from a transfer of two protons from the carboxy groups to the imino groups of anaerobilin; major species at pH 7.3. It is a tautomer of an anaerobilin.
17753927	-1.037926 1.8596038 0.1971755 -2.5880768 0.38339636 -4.73602 -0.18179253 1.0228454 -2.0409465 1.2238865 1.4942845 -3.6798186 0.5272021 -0.07955563 0.50715613 -1.072462 0.7781155 -1.6200606 -4.352474 2.8789322 -3.3444574 -3.1614954 -2.227754 -5.089718 -1.6319628 1.941642 1.653415 3.0987024 -2.3585405 -4.4294944 -1.0266026 -1.56763 0.72521603 5.1821246 2.3757775 2.8420453 -2.8164184 3.2884932 1.1051424 4.824637 -1.2122104 -0.18953653 0.3324792 1.4043556 -4.3563886 -0.30849785 0.7983323 1.0312141 -1.0294145 3.0498004 2.5442607 0.4504484 0.92676795 3.1079102 3.9738665 -0.35332194 1.7455467 1.8003058 0.043735668 -1.5000296 -0.6651658 -3.3154788 2.7417092 4.500947 -3.470694 1.7370782 1.4998701 1.3800867 -0.7320319 0.57486564 1.3035088 2.4313157 -3.393386 0.07491374 -1.9122066 -0.9338616 -2.906678 -1.0164013 -0.38298294 1.3441864 -4.2012644 -1.267544 -1.4915751 3.3712282 2.0421267 -2.7098374 -2.0780141 2.1077328 1.8007882 0.59959626 -0.7139443 1.3327916 0.3483764 3.2450137 -0.28012004 -0.22074449 -0.14300366 -1.7800854 -1.2891433 0.9349614 0.68731534 1.7723505 -1.5867679 -1.419203 -0.64908624 -1.0349003 -1.8378489 1.1006501 -0.6355706 3.864269 -2.196863 -1.7148122 -3.1367917 0.19636086 -1.2620469 -2.4368732 0.66051555 2.4944577 2.0741048 3.1577513 0.78139573 1.4822577 -1.4262565 -1.0795401 1.5840708 -2.4643805 5.625781 3.9295108 -2.0395029 1.0143365 3.5928133 1.2340891 -3.2978628 4.099977 2.3481739 -0.11230906 -1.3733672 0.08223094 6.8137803 0.7801797 -0.8880425 -0.76454526 0.9422332 3.8131733 5.660982 -4.1841946 -1.6765811 2.9337509 -2.9128242 1.0458105 0.017845333 -0.40144512 -2.547647 1.5685825 -0.12857509 -0.59557164 2.7625697 1.9920799 4.282424 -1.5829842 -6.1198754 0.89997375 -1.4985645 -3.1489031 0.44676283 -2.954982 5.3021455 3.5379739 -3.15379 0.66340566 -0.5664613 2.2639918 0.8123034 1.0280497 0.17189938 -1.7203106 6.6599016 4.9824805 -4.4646587 -5.3311524 3.0933952 -2.099235 -2.605377 1.8931764 3.2095912 2.3243897 -2.6640842 -0.89910454 2.2288086 2.661902 4.2588677 3.0463684 1.3782841 -2.7538602 -1.6665024 0.94850796 1.1222389 1.1458366 2.0398936 -1.5568196 -3.2185907 -1.705692 0.7856993 3.3063445 -2.1909597 -1.2523853 2.5985508 0.98704314 2.4119236 1.7467666 -0.547614 0.5907946 0.43463403 -1.1243916 3.5506067 1.6748182 -4.4752746 -0.57284987 3.0519593 -0.07884629 -0.63882 2.3169506 -2.8330503 2.4031732 -5.996559 0.17842487 -1.3102057 1.811168 -2.6644475 2.1877952 0.9035897 1.4800007 -4.091136 -1.4329818 0.5255695 1.2600851 2.297332 0.16747116 -1.3129407 0.63800275 1.7235441 0.8277576 0.30000153 -0.6801096 0.7473648 -2.7752542 1.3572335 -1.7580689 -2.949867 0.46594274 4.081075 1.0999973 -0.8125133 1.933957 -1.1619107 -0.4570557 4.3545403 -3.032738 0.16875161 -0.5926336 1.5073811 -3.0050046 -2.4511926 -1.8417233 0.32841846 0.88627994 3.7710602 0.6694829 4.030632 -1.8733456 -0.823961 -0.25071502 3.2691925 3.936022 3.6232505 -0.3910203 -1.0276196 -0.8949402 -1.0514208 -1.9136374 -2.7540112 -0.36016828 0.37688112 1.4282298 3.160829 0.17954025 0.7459954 0.32896525 2.0381665 0.14877716 6.289056 -1.1600506 2.794906 -2.0783951 -0.9329247 -3.1843429 -0.05223926 -0.35424924 3.4652157 0.71363586	N-carboxy-L-methionine is a non-proteinogenic L-alpha-amino acid that is L-methionine in which one of the hydrogens attached to the amino group bas been replaced by a carboxy group. It is a L-methionine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a N-carboxy-L-methionine(2-).
121232673	5.19271 8.962873 2.912842 -8.659545 -1.6459585 -8.470382 -5.6302304 4.626761 -9.992803 8.902505 12.926702 -7.545562 5.737064 0.68916684 1.799385 -6.8664 4.8505993 5.9393587 -14.231946 4.2642903 -5.731098 -5.898327 -2.3847308 -13.485362 -6.0331397 8.726235 6.4751315 14.674173 -7.4045897 -9.083921 -2.8789148 -7.740283 -3.4353442 7.5612636 13.430011 8.962522 -0.686149 11.611958 -0.50202596 9.413201 -0.0074014366 -9.785866 -0.50315225 -1.2629547 -10.974374 3.407826 -1.0532652 1.6083093 -4.2044287 3.9022923 9.451356 6.2546005 7.867009 7.4092627 3.8194838 -5.875143 -0.31933957 0.6446159 1.6023613 -5.6154532 0.9149469 -9.422668 -0.579431 11.541198 3.5125885 -0.34777838 3.15567 -0.17650226 6.5072536 -9.729415 5.865742 0.16456091 -8.008968 2.6231625 -2.748015 1.9335358 -6.387493 7.7290273 3.265611 4.1869235 -6.346781 -2.6860497 0.70974493 11.288311 3.0405476 -1.627429 -2.8560205 1.6476083 11.223584 -7.148407 3.004188 5.4483347 8.117533 -0.4460046 -2.41441 0.2751716 0.5157145 -0.17814541 1.3645161 4.078557 5.2614946 2.0794232 -6.956057 -2.6331003 -8.173592 6.3153496 -1.9194865 -0.44502988 5.3442545 10.099708 -8.209032 0.6779899 -13.595464 -4.3778462 -0.45438915 1.8515218 -6.615718 6.4709945 5.7775917 11.607441 15.979773 -0.2877197 1.4653611 0.7567687 8.696974 -20.90868 10.673189 14.069162 -4.2386317 11.231785 12.615505 -7.832532 -5.1466994 3.7466125 8.885158 -6.161877 2.366843 0.70817775 16.29275 3.9552402 -3.8549438 0.58265597 4.386076 8.125756 11.219197 -17.979494 -4.433836 10.507948 -8.676524 -0.7459204 -0.34547126 -1.8023698 -10.452393 3.0636814 -2.236042 1.2266566 2.4012098 11.004796 16.995644 -3.2379422 -14.72709 7.1677313 -1.9945772 -7.835172 10.309404 -1.3834971 4.3390136 11.86055 -6.177233 6.677815 0.12960269 10.219483 -1.8973807 3.922042 -1.9458956 1.9971039 15.925196 5.723334 -9.240175 -9.525507 4.503499 2.2725918 -8.057555 0.8365333 8.363411 4.6911416 -6.234154 -1.0787785 4.6222477 8.9380245 5.062463 14.997656 1.0342627 -3.5304694 1.0116031 6.586727 7.8558984 5.582221 7.0549493 1.0709444 -2.6784217 0.8312233 4.014999 2.2146347 3.1674027 -6.284669 1.6963054 -3.961834 4.2766767 -1.4162647 -3.5807788 2.570461 7.057731 -10.853464 5.125371 -3.830135 -3.058804 -7.5244055 7.66781 -3.2608297 -2.5025814 11.268955 -6.6453657 5.8066783 -18.332106 4.2218995 -7.7004504 1.395379 -5.9296026 6.4378605 4.293211 2.4654813 -3.0868585 -7.1300325 4.3448496 -0.8115507 11.250784 -4.616804 -7.4425683 -6.919551 -1.2667115 -1.3176694 1.7081536 -4.7825212 1.5227284 4.7900953 -1.6065196 -1.1737202 -5.2159705 11.326802 11.421731 2.308631 -0.9404352 2.5071623 2.4526386 -5.6949153 12.280733 -3.2461548 -9.055369 -6.599762 5.9388876 -8.647184 -3.3363414 -4.298798 3.9494538 3.3815086 8.60036 -2.9303114 10.863739 -4.70462 -6.9192996 -1.5391483 3.4087384 4.6374598 0.7153704 12.294456 -0.91885173 1.1820734 6.2996154 -5.903023 -9.1285715 6.4401207 -5.106608 0.48181167 10.658512 7.1685076 1.2387371 -3.1742206 9.56792 6.441442 10.148567 2.5981908 5.984305 -0.9433951 2.9002688 -3.5882628 3.168911 3.0249472 5.40772 3.3358128	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoate is a monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid.
46926227	6.7294626 22.438095 2.8718424 -4.7602444 5.6729274 -27.101854 -7.179832 14.099939 6.1923375 16.188488 14.530181 -12.245339 -0.3085432 12.31978 9.29266 -7.5645866 9.412594 -0.86992645 -33.988003 17.627483 -20.083387 -20.246338 -21.473278 -15.80849 -17.017178 6.5843363 3.9394357 18.504644 -6.420915 -15.164321 -0.46506858 -0.22793019 4.510116 16.46523 20.357176 7.2742214 5.7891726 18.871914 0.60606635 1.9422421 -12.335359 3.688121 -1.3854601 -7.882431 -15.891071 -2.255476 8.143143 -2.5439017 -4.1493254 9.555211 23.07991 -2.976313 14.062141 9.264695 18.05538 -2.7159472 0.84700996 -1.0449563 -8.910665 -12.411964 6.773542 -12.638898 8.900698 17.153172 -6.6331315 -1.3802577 5.021945 5.2856197 3.6367648 3.3150887 0.45649692 9.435979 -22.128029 7.8932757 -0.25227255 1.9114579 -18.611307 10.761592 6.2570567 8.668467 -7.873268 -9.347905 1.8313795 9.629635 2.6172616 -5.410894 12.265496 3.8201551 17.12963 -11.303788 -4.346482 -2.3962474 7.2087307 4.5146017 -8.022959 -0.9028803 12.688572 -2.7810864 2.296722 0.7695382 9.083934 5.896509 -13.0504055 -2.195474 4.3119187 -2.9576063 2.7747529 -2.7501938 5.689271 20.029581 -16.883995 -5.5805025 -12.531079 -2.6736395 16.650705 -3.5488245 -2.3756397 1.571388 14.611045 13.0868225 16.646551 -2.7972503 -25.320498 -0.8093168 13.321119 -23.215956 30.682724 13.800468 -5.9883614 21.203182 13.407353 3.766937 -19.308409 19.716204 29.876581 2.5538185 7.6914763 -0.05148991 24.876993 19.5029 1.224856 -5.166485 4.8091626 17.21314 27.740469 -21.517984 -6.4179163 25.27416 -23.67599 3.5584888 17.561935 -2.1563792 -25.65154 4.675998 -8.243267 5.3807154 20.149754 19.713963 22.246403 -13.95647 -13.797103 1.014309 -21.261671 -8.8837805 9.991412 -11.730498 32.08851 12.277895 -18.137344 -4.721422 5.38925 10.942779 14.12197 -6.224883 3.209134 -6.881917 22.136415 8.264199 -0.22469042 0.05317457 2.1891568 -2.5228615 -8.899542 -4.3760576 15.745599 -0.5935658 -6.714608 -3.4229035 1.4600339 -2.7170904 17.65221 8.6457405 3.1395292 -4.1662655 -5.3677626 7.6119633 5.4231715 -5.5339904 -2.52996 -1.2411547 -6.666055 -13.6746645 11.797729 17.772266 2.698265 3.9813502 4.3987885 -6.2900095 13.822342 13.708829 5.4112835 7.003373 1.3012016 3.6595836 1.9034458 12.588665 -6.1665606 8.971493 10.831771 -4.338016 -1.8775035 -12.184035 -7.552643 7.062006 -15.375487 -11.938053 -5.707183 1.7501801 3.5876784 -3.6282022 1.1830047 14.714156 -3.8473747 -6.548795 -0.5810921 1.7777603 16.141647 -4.20967 -4.2777905 -7.988246 5.101805 -1.1733736 -4.307776 -4.8160644 10.008368 -4.56822 0.48476046 -9.591645 -6.1220717 -4.9941993 14.922315 9.57814 6.2034416 1.7235997 -1.3683691 9.633939 6.251402 -21.561169 -4.4966555 -3.1523156 -6.4756303 -8.990473 -7.917659 -2.6581862 2.8073049 -5.7943087 9.8045225 2.9826918 7.5569363 -4.6870003 1.0904504 6.766601 12.165468 -1.311057 22.753185 2.9470952 -1.2497867 -10.2191 -1.6032282 2.3088064 0.31274688 -6.5243173 -7.6189523 3.9537685 11.91681 -12.192368 -1.5070517 -5.585463 8.279481 -4.812733 11.82889 -4.5133348 16.715527 -5.2316794 1.8296992 -18.624128 -0.59838736 7.3172426 5.5233145 8.221399	2-oxepin-2(3H)-ylideneacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-oxepin-2(3H)-ylideneacetic acid. It is a conjugate acid of a 2-oxepin-2(3H)-ylideneacetyl-CoA(4-).
4739928	-0.40299788 2.226306 0.09263134 -3.848022 -0.5919609 -4.0929294 -1.9804372 2.692583 -1.733983 0.6188095 2.130959 -1.7679293 -0.31272393 1.8329165 1.4409829 -2.3417604 0.4338354 0.2495765 -3.760646 3.0032017 -3.1053038 -2.6708677 -1.7781667 -3.6516097 1.3072729 -0.52429086 -0.022246279 1.767637 -0.14026016 -2.473836 -0.8148793 -2.3427324 1.0482432 0.5487713 0.052772343 2.5345488 1.7677172 1.2305415 0.09819409 2.1232219 -2.9020035 0.22030939 0.9447966 -1.4215219 -0.07441327 0.4991269 3.3959517 -1.8691123 -2.5211232 1.3514428 5.3031993 0.79523057 1.3981678 3.262553 -0.62409997 -0.20957707 -0.1428909 -2.4641645 -2.6868582 0.5843538 0.6058986 -0.27187857 -0.89069974 -0.26922202 -1.2164307 3.006839 0.26270455 -0.1514847 -1.3571191 2.117397 0.764382 0.8297205 -2.5364363 -1.3165932 -2.9885519 -1.2217896 -1.8155417 0.7113827 2.6566463 3.0257444 -0.54212433 -1.9269744 0.09941442 -0.77295065 0.03311949 -1.2383382 0.42101526 0.3062817 2.0155802 1.1099558 -1.1377225 -1.9419559 -1.036766 1.6890688 -0.594165 1.453847 1.0249804 0.17758197 -3.9357793 0.17725307 0.6287012 -1.9992641 -2.7208884 -1.9374135 0.45721394 -0.59189963 -0.26025492 -2.0997846 0.7737607 -0.050322317 -0.36275125 -2.0655677 -2.2687569 0.0830217 2.9588468 -1.1793199 2.7793038 0.6202962 0.8806263 2.1499915 1.5310532 -2.075389 -2.6443985 -0.5916352 2.8431113 -2.1884155 1.9620577 2.205182 0.33593833 -0.82687163 3.6777086 0.64551026 -4.856522 2.444813 3.192134 2.7976022 -0.7187911 -3.6136174 1.9664187 1.8760813 -0.48487094 -0.5490559 -1.3094339 1.4919573 5.338305 -4.1306906 0.44485077 1.3633307 -1.2653873 0.68326527 3.1266332 -2.3183 -5.3113985 0.18159686 -0.19301957 -0.402879 2.9666686 -1.1205362 -1.1149526 -2.5264308 -0.92821485 -0.06227484 -1.7951252 -1.0248337 2.5157723 -3.4745347 5.5007477 1.590095 -2.02573 -0.85408795 0.06348665 -0.7386277 3.7852306 -0.8111527 1.7929137 -1.6115249 2.6386395 0.57028127 -2.3627522 -0.84097356 4.6807036 0.04951383 -2.5555048 -0.06730005 0.7623327 -1.0045252 -3.833066 3.0244112 -0.76471555 0.49116027 3.4042413 -0.39600474 -0.38262987 -0.7697933 -4.4111795 -1.8925364 1.1506798 -0.0058859587 -0.7786516 -0.93790483 -1.6194174 -5.398344 0.75658333 2.4557369 -0.7185871 -0.606178 1.2636518 -0.3742255 2.8000388 2.322683 -0.97538346 3.0822442 0.94000363 2.548006 3.3116395 -0.46972096 -3.3971756 0.6418251 0.13430506 -0.8024402 1.8442031 -1.7154974 -3.7423787 0.11595743 -4.1645565 -0.3927586 3.6064277 -0.5952129 0.29426163 -1.8319554 0.81301546 4.7437925 -0.19741914 -0.88105744 0.028180845 -0.4267854 -1.1789973 -0.7736725 0.16209526 0.43510947 0.8244392 -1.8868599 -2.1875684 -0.2569225 1.3245374 -1.8238685 2.1984735 1.0837278 -2.7471104 1.2388333 1.3134185 3.599627 2.0095835 -0.54826343 -3.241536 -0.27789766 2.0532968 -3.0359445 2.913434 -2.8576143 -1.0418041 -1.547178 -0.53745914 0.1335682 -2.306225 -0.561856 -0.32660002 1.5674785 1.6519448 1.384007 2.514437 -0.010386467 2.1558933 5.0614033 4.3689647 -2.6313405 2.0768273 1.5894212 -1.0284466 -0.15453194 -3.1628146 -2.8277187 -3.5150995 2.044624 2.2309744 -1.2050148 2.9624603 -0.11451531 1.4238788 -0.6339439 3.3284194 0.17107996 2.4739947 -1.9601175 0.81746787 -2.3791213 0.50257903 0.5864199 1.9874316 2.6496215	2-iodobenzoate is an iodobenzoate with a single iodo substituent placed at the 2-position. It is an iodobenzoate and a 2-halobenzoate. It is a conjugate base of a 2-iodobenzoic acid.
86289783	2.2346249 3.9583669 1.4776053 -5.003829 0.15869135 -8.432281 -2.364408 3.2150664 -0.09383549 4.3355865 4.1651506 -5.4094276 -1.4645367 1.7343532 1.1130085 -0.9695697 2.9638267 1.7815089 -14.517722 3.920693 -4.888049 -8.502352 -3.0000763 -10.7911005 -5.9329505 5.642641 1.3146417 10.657848 -3.3935056 -5.033914 0.9298451 -3.0254977 0.30779472 6.5888405 11.920069 4.7290444 -3.8766577 12.174427 -2.3012984 3.6801395 -5.1954703 -4.0479918 0.20670696 -0.6794881 -6.1464276 -0.068232894 -1.311509 2.18297 -0.52993447 9.419208 6.4448266 0.32226157 6.2145305 2.2466156 6.565732 -3.583505 -1.3248078 3.700962 0.21927398 -2.2732558 0.024923421 -7.5998583 0.09775027 11.07462 1.5102124 -0.7545772 0.8451519 1.479057 3.1588912 -6.0596623 1.1249032 0.960839 -7.126651 5.286718 -0.93930507 -1.8092456 -7.4162326 8.74352 2.0787234 3.4519358 -9.030706 -3.6375198 0.030400999 6.032021 3.19385 -2.6873052 1.878685 1.0247916 10.455326 -5.5339823 0.9027679 3.5568285 4.9272666 -0.1266728 -1.3201137 -2.3401718 2.3351858 -1.4327238 2.745507 2.7027328 6.5131598 1.492732 -6.805272 -1.737895 -1.0478257 6.0344763 -0.9573608 -0.39860183 2.4466348 8.091807 -5.7173953 4.2403073 -4.239929 -2.2829762 6.423439 -4.3892035 -3.0064564 5.488262 7.2603836 8.583182 10.168039 2.772747 -5.984671 -2.189194 5.034959 -17.118753 9.920558 8.999964 -5.828121 6.44477 6.1962585 -4.6784906 -8.589234 7.6200705 10.952415 0.08827795 5.2074914 1.0012918 12.732556 5.607337 -6.0668373 1.226161 0.42922497 4.2080917 12.33179 -12.264198 -7.36331 13.10556 -9.400231 1.196476 3.862676 1.2681944 -6.606644 2.3078542 -3.3304424 4.3193 8.87723 9.402008 15.107258 -3.3663526 -13.050402 2.127108 -5.4085407 -4.39015 5.373294 0.2023365 11.673588 10.634168 -6.6862736 3.7565303 5.097688 9.64292 0.7974058 0.30434 -2.6422043 -0.41703296 12.983534 6.708667 -8.516759 -7.2799616 -1.3292707 0.46243513 -7.8176966 0.775854 5.282983 2.0601203 -2.1336873 -2.8263817 3.3425233 5.0706534 4.7494497 10.408166 0.015935794 0.10316378 0.8837936 4.525662 2.8795443 4.004236 5.1020055 2.7626724 -4.002593 0.37297392 4.6162786 6.5444865 2.873818 -5.708989 0.047426462 -1.4286548 -0.11476139 1.695375 -1.6482564 -0.8248811 0.6666668 -8.362533 0.3017316 1.6867404 -3.4060798 -2.530051 5.3932343 -4.1808076 -2.448399 4.4153013 -4.651269 5.7118607 -12.603008 -0.53542364 -7.388542 1.4799029 -1.7410439 5.4076476 1.205416 2.236729 -1.9565977 -2.0255382 -1.5278852 -0.096405536 10.582764 -0.42065498 -7.9897585 -3.2208261 -2.5712042 -2.7404213 0.70486975 -1.1378043 4.4154277 3.1929452 1.4403306 -2.7505448 -3.3179128 3.2841804 6.0856485 0.60823953 -2.5096872 3.6277335 2.6611938 0.05161012 5.877065 -9.701301 -6.1029897 -2.0225334 -2.6058593 -5.142932 -1.3573859 -3.3339245 3.052929 -1.2904354 4.518191 -3.8083 7.1920543 -2.5785434 -4.0458865 -2.1364665 1.5965248 1.2252078 4.1852093 11.128549 -3.1392426 -5.110794 4.867904 -1.542025 -4.482206 -0.96661884 -0.58093333 -1.4202714 5.907149 -1.0690583 -1.4660002 -2.6008518 7.992649 5.239992 4.5542755 -1.994287 8.91874 -0.8184874 2.6991837 -8.749514 3.2099898 -1.5078989 4.736128 5.281001	Oscr#23 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-14-hydroxytetradec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-14-hydroxytetradec-2-enoic acid. It is a conjugate acid of an oscr#23(1-).
5281801	-2.2003474 2.5402098 -1.8813106 -3.731995 0.83288574 -8.215001 -5.3761554 3.6058948 -0.518476 1.3510926 6.8826365 -8.192321 0.697308 10.639691 7.6797075 -0.40004534 5.9906025 0.63913757 -11.666934 4.52916 -4.0436196 -6.9603677 0.15081128 -5.969225 3.0929663 -0.8834947 -0.6071241 7.4268966 -3.2406454 -2.484225 -0.93833613 -0.23265076 4.402798 3.3897607 0.8880817 3.530653 0.50213814 2.0524735 0.8096472 -2.121424 -1.3183908 1.2922735 0.040664673 -7.2918663 3.0107734 -2.1762898 8.591274 -3.8317049 1.6020292 8.325808 6.3172197 0.2836839 3.0014186 4.024711 -2.5591555 2.6474721 -7.3813853 -4.9549794 -3.117626 -0.88751644 -2.920809 -2.846542 -1.8676021 0.6476118 -1.2284894 -0.6571219 1.3413181 2.4461207 -1.9936315 5.7525496 3.5788245 -1.2081472 -0.102219895 1.0540211 -2.9890192 -5.6266046 -6.9165626 10.814081 8.314252 7.647462 1.8830736 -4.5615554 0.26065397 -0.3748208 0.9898677 -0.7979054 0.054039378 -2.601173 10.014548 -4.574794 -1.5787944 -7.513767 -1.2433896 -0.08722686 2.2639194 1.0441686 1.6302361 0.8049374 -5.738505 0.72484314 -1.1815013 -8.191246 -7.9114475 -1.9906707 6.886559 1.2741956 -0.7746123 -4.781186 2.5793695 -2.978899 -5.0188527 -1.7792507 -2.1692197 -0.2655537 8.070795 -5.2485733 1.2940879 -2.6123624 2.6171358 8.383643 4.424516 -0.09320346 -5.7773466 -2.610297 8.170967 -6.1253595 4.4556108 5.8526497 -4.5294085 1.7558494 2.5343106 1.6359609 -7.0433707 -0.6555378 10.754621 6.1207705 -2.2589273 -4.8027163 3.361028 8.246737 -3.5640318 -2.287176 -2.043392 5.628478 10.184942 -6.824655 -1.1419828 -0.017962093 -6.8245792 0.49170637 9.526315 -3.2961617 -14.442043 2.8865395 -4.1686473 2.540731 6.379956 1.325994 -1.1966723 -8.604437 -2.1085093 0.49169925 -1.3239781 -3.9031436 9.223349 -3.0258827 11.55006 3.722594 -1.902973 -5.230655 -0.7444965 1.8482714 6.8989797 -2.7196388 1.3497903 -1.4555252 3.8465466 0.65753585 -4.0013866 4.4361997 4.8845844 -2.7017715 -10.160829 -3.8016071 3.5834448 -2.2593467 -5.319348 3.6054242 -1.297415 1.8744766 5.718285 -1.4542203 0.9623909 1.1591966 -8.088666 -1.4890227 4.798418 -2.1670942 -2.803547 -2.49518 1.4349631 -9.584898 2.2556078 3.324387 -1.7325125 -0.16620286 -1.4508381 -2.270775 5.276194 1.9911734 -1.7126273 6.980706 0.15379353 -0.40540692 4.3539762 0.78526276 -1.35883 4.2781024 -1.8128644 -4.636284 1.6678486 -8.449681 -5.4942017 -2.739908 -5.758987 -1.380029 8.13516 -3.0927646 1.9370064 -6.1059823 3.8009267 8.946912 3.4181607 -2.302733 -5.227526 -0.67488986 -3.0868552 1.8560274 0.9049496 -3.7049067 0.6758447 -6.506002 -6.1531963 0.6364764 2.3511784 -2.5372577 3.1764474 -0.4484957 -2.6110196 1.9615649 1.9747086 6.39765 2.6018786 0.621855 -3.779968 -0.78586715 2.5818408 -6.4698606 1.4722465 -6.6354303 -0.41671342 -5.9562907 -5.514633 5.5812707 -8.501072 -0.10116249 -0.75948185 0.7454073 0.44378662 5.950453 3.906504 -2.4874187 -0.86273926 11.004491 9.633093 -1.9514816 4.5930467 5.135733 2.2087307 -0.74641615 -8.785093 -6.9438057 -4.3705773 6.798453 5.744186 -6.265377 2.8228517 -0.055275604 8.561019 2.6740465 0.07126121 1.1858218 7.072269 -1.1794891 2.062976 -5.0662584 3.6530714 -2.9583848 2.2419448 4.2253466	Orobol is a member of the class of 7-hydroxyisoflavones which consists of isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4'. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as an anti-inflammatory agent, a radical scavenger, a plant metabolite and a fungal metabolite. It derives from an isoflavone.
23724727	2.2014003 6.1135626 1.3300508 -5.3655586 -1.6298139 -6.860002 -2.8029685 1.549339 -7.6927247 5.739628 10.355748 -7.3674955 3.3657906 2.0204768 1.4847602 -2.8708906 2.5412524 4.893442 -10.580728 3.3119419 -2.8363614 -2.2895253 0.26470235 -9.344981 -4.598795 5.6549864 1.6162152 10.7771 -4.995233 -5.0086803 -0.87213266 -5.1502795 -2.4829702 4.816642 10.508107 7.3935795 -1.7740148 9.32731 -0.51787114 6.502913 0.3092929 -7.4946003 -2.0552356 -1.6919042 -7.9910793 1.7368891 -0.426804 1.8280945 -2.6828194 4.9571753 7.1790333 4.785769 5.497082 5.109681 3.9775667 -4.4736247 -1.3098489 1.4109713 0.49723375 -3.9550169 -0.17120013 -9.17479 -0.3574384 11.0811615 2.388067 0.5638393 1.9465244 0.40539235 4.324299 -7.687544 3.913422 -0.96718 -4.175786 2.621653 -1.1597137 1.8475718 -3.878639 7.4853854 2.553732 2.7395976 -4.709537 -0.75475866 1.5856776 8.832044 2.625492 -1.8903258 -1.2208211 1.0566863 9.682178 -6.043647 1.9513733 2.4714615 6.877336 -1.637843 -1.7551007 -0.38442454 -0.20249894 0.26501873 1.3229928 3.6355684 4.073179 1.7542452 -5.628923 -1.8074648 -6.6958785 4.744312 -1.5232656 1.0491023 3.8012648 7.632714 -5.1624002 0.6909433 -9.530119 -3.7423267 -0.46555564 1.6870753 -5.6533318 5.778669 5.8540754 8.173591 11.826331 1.507688 0.11880389 -0.044269245 7.4030724 -16.35997 8.832632 12.561865 -5.061404 8.034079 8.897296 -6.1297555 -4.5281625 2.7814326 7.657439 -3.5390592 2.8770363 1.2887589 11.803611 2.6885834 -4.399049 0.58519137 3.0650167 4.8352103 9.855386 -13.518648 -4.019489 8.559545 -6.2162724 -0.14347851 0.15421805 -1.7597789 -8.913567 2.1594882 -2.0319176 3.6697216 2.1706498 8.219968 12.776783 -2.0128787 -9.735863 4.705962 -1.8484538 -5.248176 7.1046453 0.2645908 4.295854 9.043468 -3.8006032 4.761914 0.87074256 7.171356 -0.51707107 2.9518158 -0.6989286 1.2326858 13.020063 4.340033 -7.7023797 -6.5260887 1.1541183 1.7340543 -5.5404773 0.022531971 6.8372993 3.1784742 -4.2576995 -1.492095 5.429967 6.5798254 2.8777251 10.17454 1.5225725 -2.1335628 1.3790469 5.3669643 5.6558948 4.047365 5.2615542 1.4502809 -2.5957432 1.6893387 2.8841465 1.0166883 4.0292053 -5.158625 0.99050844 -4.1663494 2.7929463 -1.4846554 -3.1059458 1.7393744 5.0122333 -8.674276 3.1529927 -2.6558533 -1.2028313 -5.4313745 6.7723975 -4.068318 -3.6254013 8.283873 -5.3527417 4.427976 -15.186672 3.2907867 -7.893312 0.21238384 -5.1606874 5.7431736 4.7191305 2.3648446 -2.0348017 -5.0222864 2.4501705 -0.11523723 9.575654 -2.5797129 -7.834016 -5.0845456 -2.0232632 -1.211196 1.4861641 -1.9899653 0.3836304 3.3791146 -1.4664917 -1.39575 -4.2033114 9.327707 8.155575 2.116032 -2.0544777 2.3477943 3.2058263 -4.1137223 8.102722 -2.9632561 -7.3212895 -3.4416738 3.2491245 -5.3928695 -2.8894398 -3.222879 2.830201 1.1701082 6.514588 -3.74909 7.5617666 -3.5230079 -4.953838 -1.8821682 0.09179443 2.9941516 0.20434003 11.308776 -1.2883267 0.23252854 6.4753757 -4.647428 -6.4304657 4.135305 -2.9062579 1.2936945 7.684278 5.7319574 1.0689704 -3.3655014 6.71475 5.9199057 5.2171702 0.5370488 5.479065 -2.104667 2.8006456 -2.5547352 2.0174742 0.5174556 2.9677742 2.4107552	(R)-2-hydroperoxy-alpha-linolenic acid is a hydroperoxy fatty acid that is alpha-linolenic acid having a single hydroperoxy substituent located at the 2R-position. It is a hydroperoxyoctadecatrienoic acid and a (2R)-hydroperoxy fatty acid. It derives from an alpha-linolenic acid. It is a conjugate acid of a (R)-2-hydroperoxy-alpha-linolenate.
19877	-1.3423578 1.9696755 -2.3320909 -1.6116065 1.4611298 -2.9313405 -3.6260312 0.07161519 -0.1442308 -1.7612646 4.1670303 -2.8469608 -0.11916414 3.5122786 2.2189593 1.5761901 2.68073 0.30136523 -7.3504596 2.5777872 -2.730414 -3.3585787 1.8756291 -2.6433911 1.3836907 -0.6334946 -0.7221877 4.4260006 0.35284948 -0.8733753 -1.1473125 -1.9423833 4.382938 3.3267486 0.16514347 3.4186857 1.1556147 0.29203653 0.97250414 -1.1235418 -1.8706594 -1.4927676 0.3724075 -4.4811764 -0.18437135 -1.1978933 4.246013 -3.8372536 0.42635402 3.0237954 2.3419783 1.1664231 3.626049 2.2313933 0.024828583 3.1630766 -4.5329466 -1.683215 -3.1134036 -0.92757493 -0.5249942 0.027555607 0.34617102 1.7549777 -0.86764413 0.14567073 1.205243 2.723566 -1.9604541 3.307711 1.9211714 1.4463943 0.374151 -0.66584474 -1.1840495 -1.9781244 -0.7372863 3.5760741 5.562415 3.9981403 1.1035599 -2.6285872 -0.7566734 -1.0737202 -0.51707435 -1.222162 -0.73398954 -0.08866137 4.9889765 -0.61945444 0.090742804 -3.1811337 0.17243026 1.5235708 0.26957145 2.4647527 -1.3180077 1.8116183 -4.00445 0.33934003 2.3613932 -2.6210546 -4.9404874 -1.573375 2.451605 0.59134936 -0.8591137 -0.27860543 0.7346898 -1.062494 -1.8599926 -2.654694 -1.0369287 -1.4840964 2.485827 -2.160567 1.239907 0.1529771 -0.52440053 2.383556 1.5204008 -2.214252 -3.4300816 -1.4457891 2.9621363 -1.4588027 1.8097037 1.0853442 -1.49032 0.552898 0.9011599 -0.6165075 -4.894526 1.9780439 4.5574765 2.8984256 -0.5327073 -1.9658785 2.347815 2.3929248 -0.05002582 -1.107371 -0.403969 0.97564703 3.7653708 -4.826065 -1.8943627 1.9056675 -3.8468616 -0.7425501 3.8653924 -1.5371162 -5.96607 1.0742264 -0.3283677 1.0128745 4.385542 -0.3719074 -2.815737 -2.9049795 -0.2290523 -0.087001465 -2.0674088 -1.4444237 2.4293444 -2.9396605 7.7766857 2.6147838 -2.0494075 -2.3788455 -1.6200569 0.62748706 4.286185 -2.2270098 1.5344837 -1.8021952 1.6167644 -2.3790188 -2.4667242 1.2078846 2.3413548 -0.22905691 -3.8413146 -2.09862 2.8714507 -0.39656833 -3.8641367 1.7677721 -0.7919183 0.32200485 4.0988994 0.73317695 0.11708981 -0.49632597 -4.0875835 -0.51541 2.1687078 -3.2292795 -1.1579944 -1.4138722 2.0089834 -5.6429043 2.641381 1.1518979 0.3058117 -0.43366602 -1.1145738 -0.7796816 2.8891852 -0.22439359 -3.0157845 4.22205 1.3211021 0.008042529 2.191581 -0.4493909 -1.613109 0.2482298 -1.3432034 -1.04117 2.5374482 -4.6823874 -2.1977906 -0.07456619 -1.7379984 -0.88398075 2.7366943 -4.570907 1.7020713 -2.4591453 3.4964743 3.6095657 1.4682744 0.55352426 -1.7539008 0.58051175 -0.20526896 0.29359275 -1.2341175 1.0913105 -0.38028067 -4.0128927 -1.1156813 1.728053 -0.26489177 -0.71687615 2.399042 0.4628862 -1.9182698 0.569214 0.08168635 2.799518 1.2213604 -0.93436426 -2.494296 -1.8840616 2.007956 -2.0264864 1.4238472 -2.1094823 -0.049357858 -1.1866475 -1.730283 2.1839447 -3.4175062 -1.0408862 -0.374533 1.0892172 1.0226909 2.1788552 2.7864203 -2.2095094 0.4540976 5.359338 4.596905 -2.7752798 2.0070734 3.7018638 -0.73311645 -0.19475858 -5.4771266 -3.4766397 -2.607929 2.665695 1.4939436 -0.78646296 2.0930674 -0.8187706 1.9013422 -0.9262991 0.59788805 2.0662448 1.715525 -2.195148 2.456901 -0.6172963 2.182431 1.4288464 0.6383581 0.5449207	3,4-dichlorocatechol is a dichlorocatechol that is catechol in which the hydrogens at positions 3 and 4 are replaced by chlorines. It has a role as a bacterial xenobiotic metabolite.
44176397	6.064506 11.430245 -1.0179415 -4.796742 -7.0013595 -16.409393 -8.226362 -3.0342846 3.7806063 9.980471 6.61154 -11.795749 -4.791789 18.244068 6.3980865 0.24999313 10.174045 -6.4969926 -19.983318 12.5892105 -11.680066 -14.306293 -12.786075 -5.5008173 -16.151476 4.0477767 1.6618508 21.51884 -0.7894438 -8.294129 3.0982864 0.46773815 -2.2910101 10.534073 22.594097 1.949806 -3.6793451 5.6679463 -6.2284784 1.9385501 -8.805646 1.745856 10.619943 0.27696282 -3.9365392 -4.018816 4.6065536 0.22869676 -2.9513245 14.235503 11.70923 -5.5700073 9.310285 -0.37589598 8.367441 5.8173003 1.3943825 9.572424 -2.8169065 -3.1443002 5.3936634 -14.246584 -3.0631757 15.006206 -6.221221 -2.3530347 4.436893 8.424006 1.0097064 -9.803599 -3.797765 8.494632 -11.443169 -1.6794454 3.1997006 -7.6480684 -11.829593 18.181004 3.7676346 8.339271 -6.145947 -2.3880064 -1.4506547 10.812847 5.562137 -8.719931 6.2353053 -5.169708 18.577549 -8.206299 2.5923781 -5.1645 -2.14057 2.262486 -2.510865 5.386772 0.18918481 5.4767 -6.962962 -2.9888544 4.2929215 -10.640749 -12.697235 0.43161044 10.034517 5.1871467 -9.782494 -5.5933557 -4.41665 8.905959 -11.719372 1.7288003 1.1516261 -1.9079459 11.194904 -8.160869 -4.0181403 3.022024 10.730281 12.487612 9.812269 4.2015595 -7.201585 -1.4478302 10.338223 -21.442259 18.453976 9.9986105 -11.410061 7.804734 7.0876017 1.5675349 -13.811827 5.930736 15.6670475 3.9972336 5.691874 2.443863 14.274344 11.388658 -10.176199 1.3877625 1.7145503 6.667172 10.605054 -11.355054 -8.861736 10.219076 -9.077332 0.58055884 -0.6489585 -3.9472172 -13.538765 6.311516 5.449686 -1.4558473 9.068387 9.739346 13.815294 -6.177976 -12.259715 4.59455 -6.733285 -5.7838297 -8.000521 -1.8388643 19.411074 5.0516934 -6.2980905 -2.524027 0.38411108 11.276121 2.4230046 1.3159592 -3.9680095 -3.2406905 4.5272965 12.835998 -5.166541 -1.355145 -5.234249 7.3085375 -11.354725 -2.0904953 7.183024 -1.5143052 -3.575167 -2.3130956 3.9104583 5.1564684 10.055775 10.176595 6.1204944 -5.9012156 3.7887459 3.597814 8.252558 0.16527614 4.252595 4.599639 6.0750017 0.9753641 8.52982 12.293128 6.9491343 5.569606 2.7347035 -3.358434 3.866199 6.8878107 2.7239919 -3.0392003 -9.433549 -6.416434 -1.3132657 6.9546447 0.88064694 -2.9189916 1.579141 -2.9907582 3.6324728 -7.998341 -3.5028799 3.3323724 -2.7279944 -10.347221 -8.010486 2.8153017 1.217419 9.172464 1.8706803 2.9287016 7.5665927 -3.0282066 5.6193013 0.7373606 8.472856 -0.27298987 -6.348527 -12.061511 -10.699211 -1.8576238 -1.9224238 0.71120644 -0.9054646 2.7434704 -2.9913964 0.6446397 -5.257964 -6.186486 4.2373333 3.1323805 -3.6842806 4.582423 4.4959793 9.219885 5.6710944 -7.5681424 -2.228271 4.1293144 -8.1856 -0.044457465 -5.808336 0.45921275 -3.7482262 -3.059814 7.865746 0.33502758 7.9760847 -0.96462196 -0.7659668 -3.0992362 -5.7533684 8.164536 13.921266 4.6575623 1.0849038 -0.8067574 2.4959118 -5.75637 -10.608412 -1.8058052 0.5043558 4.397247 6.758016 -8.67291 -14.925082 -3.081604 14.547434 6.0468845 4.542153 -0.31487516 19.075678 -3.6664374 -3.1574728 -17.491867 -1.7179389 -4.15737 3.1924546 5.834647	Ergosteryl 3-beta-D-glucoside is the ergosterol analogue of a sterol 3-beta-D-glucoside. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is a sterol 3-beta-D-glucoside and a monosaccharide derivative. It derives from an ergosterol.
70679018	3.6178715 13.160762 -12.025249 -12.084973 -7.493585 -8.368871 -9.502234 10.622691 -1.236562 13.4402275 8.323752 -27.732391 -0.64439785 13.8536005 3.4838653 -15.488579 19.116096 -1.6963527 -25.8849 1.9816002 0.110825755 -21.389893 -9.912142 -9.35332 -9.568339 14.752792 1.5449064 21.80482 -8.502755 -24.236914 -4.8748674 -1.1302695 1.8651545 19.960312 10.82302 7.9668293 -9.032667 18.921207 0.045603972 9.699428 -10.130663 2.3119276 7.9357824 -18.366787 -20.393267 -0.48465255 -2.416885 0.7416115 -4.015436 10.01065 7.6604824 -8.318515 10.1591 15.733831 8.748194 12.566811 4.733103 -0.3022626 -3.8440359 -5.0634193 17.741207 -14.9209175 -3.3712745 18.491415 -11.65902 -8.763035 9.944515 18.945177 1.4223061 -3.4403858 2.8962593 5.7522874 -26.195236 -4.969847 2.7467744 -7.8905587 -3.2694838 8.670569 11.440698 17.4501 -0.21146676 -13.178509 -3.9306812 18.583773 5.8670983 0.041310996 2.1359124 5.5817666 9.312797 -12.966566 -7.7447805 7.0093436 7.344928 -1.8896627 -1.3049797 10.326361 4.496047 0.6872754 -8.605802 -3.8221893 4.327234 -23.909027 -18.295727 -6.103705 2.585456 4.9451933 0.69439507 -12.861087 -2.8413713 19.532179 -6.7042174 9.432518 -17.119246 -10.935344 8.878809 -4.0994563 9.833486 -4.6547704 3.251103 21.736666 10.548643 -2.3105547 -10.168338 -3.4441793 6.287963 -21.019323 21.449583 5.3323073 -3.7597268 16.381159 12.523198 -8.466631 -12.78857 1.6112287 24.40743 7.0499587 5.1588674 12.8804455 38.529545 18.251984 -12.922166 -6.5719466 -4.5120807 11.560621 11.496042 -26.090982 -15.364662 13.215269 -16.782673 4.7649846 -0.17071621 -2.7072098 -34.64484 -0.8622446 -3.0944011 -1.2451059 22.472456 22.01331 24.019373 -16.614672 -17.76541 7.330117 -8.399027 -13.480217 -1.6089289 -7.4416428 22.11272 13.103461 -11.402717 1.456782 -0.05437296 5.4946475 7.8205023 3.5216887 -1.305687 -8.56279 13.107206 18.349958 -5.3368845 -1.258617 5.500308 -5.4510074 -16.905554 -7.425238 17.180948 -1.6962681 -24.948355 16.195509 8.915192 9.8490505 29.104975 18.081587 0.40967512 -8.705873 -1.1493088 3.789986 15.427437 1.9769025 10.406581 -3.338453 -12.809245 -4.05795 4.840855 20.771141 -12.495717 -4.8762937 12.157677 -2.709099 10.075821 11.184753 2.5059595 20.734137 6.919267 -14.323862 21.305664 -2.8145072 -9.011093 -3.384804 11.659999 4.992018 8.72568 -8.477287 -17.167143 12.739529 -25.123213 -6.2262897 4.874201 0.14233403 -2.2625742 -1.7796475 3.48543 8.075902 -8.938121 -25.270254 6.297634 10.111924 24.109814 -4.5051894 -0.8202553 -13.8750725 4.443556 7.3186913 -16.449697 6.752087 -8.04464 -18.70975 4.358358 9.234011 -3.3994744 -4.9341974 21.450867 5.1715293 -16.655884 5.3767104 1.5290911 12.344735 21.673319 -7.540024 -1.5588622 -18.946259 -1.9618568 -20.852242 -10.076483 8.220923 -4.5515966 7.267829 7.0725436 -4.0101466 4.5408516 -11.975273 -10.509531 11.052756 14.631327 18.071877 8.455875 1.426229 -3.6042395 6.2122364 -9.178211 -13.289177 -15.0393915 -1.0066534 5.2909837 -6.982326 7.316213 -8.135683 -8.886071 3.0944057 20.579872 -7.8907204 18.982439 -5.9660573 24.174273 2.7480989 -6.5680118 -25.26866 12.19775 4.264213 14.742592 19.287388	Cob(II)yrinic acid c monoamide is a cobalt corrinoid obtained via amidation of the carboxy group at position c of cob(II)yrinic acid. It derives from a cob(II)yrinic acid. It is a conjugate acid of a cob(II)yrinate c monoamide(5-).
54683155	-0.3399022 3.784496 -5.8212967 2.1080065 -9.159593 -8.027032 -4.8765793 -0.01779817 1.0447155 10.556415 -1.0931076 -3.1900582 1.2007778 7.4131994 1.3907821 0.66188574 10.022823 -0.18774205 -13.005428 4.2989593 -5.13184 -8.908966 -4.1790023 -7.408119 -7.1237473 0.6031204 3.0136545 12.3645115 -3.7239072 -6.0820656 -2.0335484 -0.28565076 2.3892844 10.121178 10.612229 1.8084835 -0.7722943 3.9705453 -4.155861 1.5510175 -1.9669266 4.0925293 4.4091387 -2.9064782 -3.687785 -5.3655224 2.703701 -0.469117 0.24479583 6.286908 7.8197336 -4.5508738 8.518347 1.1016576 5.277231 4.5927453 -3.5802538 0.07337593 -2.3846412 -2.392895 4.4253826 -4.293802 -1.6602316 11.554905 -5.133636 -0.83264077 5.108519 8.403211 3.7925644 -3.2296343 0.27754286 10.097685 -12.224548 -1.134124 1.2100335 -6.1693296 -9.49047 7.174767 5.9663486 5.7715445 -3.8851895 -2.1895783 2.429432 8.604063 2.682312 -7.0565286 4.405615 -2.1859827 10.394072 -5.423725 -0.68038625 -0.2153342 2.4995632 4.4765654 -5.974558 3.875442 1.3865539 0.082457036 -1.1579555 -4.4073186 4.244608 -6.9242663 -10.478416 -1.7637575 9.226232 2.0962305 -4.048158 -2.4885232 -3.5850246 8.897439 -3.7768688 -3.2467892 -4.5531054 -5.224812 5.0524397 -6.1481876 2.019979 3.817967 5.9160643 6.2953477 1.9265001 -0.7300998 -3.228441 -3.254673 5.6847057 -11.784842 16.039282 4.0287356 -4.921837 10.466971 7.5866184 0.003486067 -11.727692 7.0573378 13.848405 1.2787154 4.6657033 4.654494 8.870929 9.757875 -4.6916914 -2.2777553 -2.3373332 6.4657574 9.041793 -7.525622 -5.5420604 7.499957 -8.350772 1.7150971 -0.32688195 -3.7448113 -14.688316 4.0361013 1.7979404 -3.638607 10.425939 4.947466 6.985613 -6.3587847 -10.654854 3.760806 -7.2653656 -3.0598495 -3.64 -4.144661 14.18625 11.232892 -10.4048605 -4.6575603 -1.0043339 7.9789557 4.641068 2.5512931 -1.6407564 -5.426863 5.259598 12.236315 -0.7614455 3.928911 1.6772032 -0.327192 -7.4855847 -2.7402687 3.5688694 -6.570652 -6.839471 2.0628474 3.7615056 1.0064363 6.737281 6.4443088 3.9742787 -1.1801953 1.9679899 4.5798407 7.7233768 -1.3316773 1.798667 5.878444 0.78306 -4.3493257 4.5207906 8.94822 -0.118568435 2.0250492 3.516289 -5.497845 3.515605 2.7666006 5.267062 3.1937199 1.9883325 -3.2057207 5.543236 4.3791676 -0.28223065 -1.5206703 -0.02894336 -2.8366492 1.9768155 -6.9243965 -3.3987885 2.1586506 -9.837195 -6.156033 -4.1393194 0.69410026 -0.89347607 0.6785601 4.522514 4.148348 3.1770453 -0.8619095 -0.36887315 1.6843948 3.6445532 -1.0218807 -4.2536235 -6.881947 -2.282103 -2.511712 -3.9189558 0.7482369 -2.747459 -3.0301635 0.2536748 0.10986496 -4.8814383 -6.0605054 9.147486 4.9327116 -3.1525807 5.8721123 -0.18177658 3.7022154 6.699088 -7.8803763 -0.8116129 1.4706198 -5.24755 -2.119415 -8.95054 -3.587084 -9.087723 -0.6939664 3.8555818 -1.5242815 4.7532396 2.0870235 -1.2007904 -4.0923586 -0.2669027 4.502926 5.398095 -4.1261487 -1.5086945 0.35112557 -3.1714659 -4.5081596 -13.2733 -0.40916893 -3.1917436 2.5165915 2.167143 -8.549607 -6.5901856 -1.0457802 8.929037 5.629864 2.1282475 -5.238422 12.637275 -2.7828648 -3.6070697 -11.563147 4.978414 0.40281898 2.6134038 4.5274396	Sch 210972 is a member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. It has a role as a chemokine receptor 5 antagonist and a Chaetomium metabolite. It is a carbobicyclic compound, an enol, a monocarboxylic acid, a member of pyrrolidin-2-ones and a member of octahydronaphthalenes.
179521	-3.2569215 6.5618663 -3.8611016 -2.5936785 -4.205394 -11.395321 -7.593502 -1.1058115 3.1866102 0.9758664 16.63009 -14.575583 -0.79449725 24.46854 11.199459 -0.8910308 15.861332 1.5391355 -24.3184 8.951407 -1.358617 -14.6217 0.87087345 -4.4812493 -0.4530872 -1.9398725 -2.3685613 18.984125 -3.0976632 -4.7946787 2.1350803 -3.1673408 7.6358604 10.315355 4.2553678 6.7862024 -1.2189538 6.201319 1.357813 -6.4026456 -0.93466854 4.747401 -0.67291355 -17.563183 6.7607093 -6.900992 12.2042675 -10.369833 5.5001235 8.265459 9.671441 -4.731399 6.7167296 8.433052 -2.2857473 11.200807 -12.120026 -3.8939004 -6.8528776 -5.3553653 -1.760817 -4.276916 -8.221204 10.057542 -2.6538622 -7.537686 6.009714 8.984861 -3.1292055 8.184836 3.3783126 -3.9786937 -3.6010172 0.85648835 -0.73520714 -6.340674 -10.825753 21.719795 15.775082 17.014029 -0.9190471 -8.112146 -2.646135 3.3909557 2.2584574 -4.7003603 -4.1737275 -10.222189 19.288773 -7.051539 -2.275813 -6.7040114 -2.6930335 -0.83406985 2.367883 8.580236 4.0093584 4.575512 -6.2180014 0.10401735 1.8678226 -19.874245 -15.193371 -3.0837998 8.974624 5.584811 -0.8796936 -11.975567 2.3404703 1.0169519 -8.787595 -1.1274924 -3.671505 -2.1263952 15.383514 -5.404898 -0.035093233 -6.8150353 5.8645897 12.33578 8.318681 1.8231406 -8.063995 -1.8752277 15.519842 -15.090061 12.1619625 6.2545295 -10.434952 7.8562746 2.8639255 2.1462834 -17.25264 0.68898636 22.30525 12.247528 -0.45223147 -1.4380229 8.356867 18.832222 -8.437933 -4.8520546 -7.3800054 7.212032 12.030708 -11.419612 -8.307171 -0.22278482 -10.703411 -0.26344615 10.335006 -3.7812412 -28.676067 6.4587126 -5.2666497 5.7840147 11.055597 1.3392048 -1.0116802 -13.726466 -6.8992095 3.736589 -2.9825652 -6.5201874 11.848984 -6.6814446 19.74997 11.070913 -7.7324166 -11.046847 -0.8158475 7.011417 8.65921 -6.2575254 0.43668252 -2.9537106 4.875128 3.540936 -5.5022583 7.4789333 3.4197357 -2.0603793 -16.65049 -7.1565323 6.707007 -6.145344 -15.288018 9.754382 1.2217393 3.4819944 5.2843046 0.028056078 2.7846446 -1.7507355 -7.3464475 -2.1302786 9.772247 -7.5431995 -1.1989385 -1.1051799 5.971487 -10.264061 5.054897 7.676768 0.6939439 1.3232583 -0.5048864 -3.2008293 8.564811 4.539003 -3.3019142 10.66023 -2.6259682 -6.8963175 8.336897 0.12863013 0.6334193 8.348141 -1.6238654 0.050036352 6.753918 -14.444026 -6.606316 -1.7366011 -8.041784 -7.4909286 11.26837 -5.810528 5.1475625 -7.025704 9.529998 14.760336 4.0051584 -5.4075217 -4.530123 1.0275627 -3.8651958 -0.8848975 -0.9551715 -10.603644 -0.5721756 -9.351586 -11.556635 -0.3638562 1.3272386 -4.6065693 4.7228465 1.7330828 -3.546165 -2.3646846 2.0882533 8.938168 7.115748 1.3454232 -6.270488 -0.97952205 5.422016 -9.034163 5.2799563 -8.4731455 -4.329545 -12.593789 -9.610441 8.066003 -10.739014 0.9728979 0.74626243 0.9241719 2.520206 4.8036976 9.544913 -7.657615 0.36365807 21.8721 15.867806 -2.262778 8.5755205 11.391989 3.3001785 -5.756705 -24.279552 -12.448027 -14.235735 12.701428 11.404604 -11.391817 2.4077044 0.7725371 16.52141 2.5914626 2.3313718 0.13398801 19.008955 -1.9249692 1.2843202 -11.326388 3.976565 -4.204057 6.7756143 12.433714	Aurasperone C is a dimeric naphtho-gamma-pyrone with formula C31H28O12, originally isolated from Aspergillus niger It has a role as an Aspergillus metabolite and a marine metabolite. It is an aromatic ether, an aromatic ketone, a biaryl, a cyclic hemiketal, a cyclic ketone, a naphtho-gamma-pyrone and a polyphenol.
22402377	-0.86121637 1.4302893 -0.094188675 0.48139364 -0.03209549 -1.1542443 -0.1302504 1.3691547 -2.0540433 2.7546425 2.7044 -1.99131 0.66979665 1.3801053 0.2655574 -1.4447755 0.80635506 0.014113992 -3.252195 0.9608596 -2.293035 -0.36599946 -1.5948219 -1.4970555 -1.473898 1.5994253 -0.22914994 1.4505984 -1.3175515 -1.2881261 -1.802129 -0.9622803 0.20441622 2.0670676 2.2733793 1.3691709 -0.7449325 2.0616963 0.78048027 1.6116778 -0.22759609 -2.5615637 -1.3184016 0.72231007 -1.9954262 0.99045753 1.0832464 -0.7264457 -2.0392113 0.22595091 1.6722769 0.16575545 2.138049 0.93791825 1.4154698 0.36669326 -0.5909544 -0.3822465 -1.2518014 -0.5611256 -0.08631377 -0.42831743 0.618054 0.6072042 -0.88006055 1.4024261 0.24256194 0.7595726 0.74793524 -1.529221 1.0319601 1.0616348 -1.668219 0.1844696 -1.1082038 -0.593776 -1.0848521 -0.43508807 0.9543773 1.18349 -0.90261996 -1.1911339 -0.1469025 1.3288937 0.043884262 -0.49468884 0.17772798 1.2871414 0.10908139 0.6770375 -0.83691084 1.5320252 -0.20711131 0.5505633 -1.8904215 -0.7202482 1.3378296 -1.1816769 0.4244718 0.16578573 1.4768788 0.62467116 -0.6983253 0.07476856 -1.3128209 -0.14238186 0.8251004 -0.0432824 1.4904975 0.9179569 -2.426526 0.0413931 -1.6519125 -0.50024915 -0.9026821 0.73909897 0.22597823 -0.6144092 0.80072427 1.2433631 2.2943623 -0.20759949 -1.3667094 -1.6972449 0.5259541 -2.126917 2.6208591 0.56060827 -0.30392385 0.63705903 1.695965 -1.4012991 -0.16029778 0.6448644 0.1129141 -0.43048412 1.515507 -0.9735337 2.0063477 0.28483316 -0.6917551 0.13073683 1.673667 2.6580353 2.0962965 -0.1726699 -0.19741794 1.9439615 -1.6130735 -0.56629974 0.3706702 -0.60097027 -1.8710432 -0.9003407 -0.021156147 0.106494896 0.65681726 0.011622712 1.7117655 0.10061023 -1.1312987 2.2769647 -0.56372875 -0.48403755 1.9561825 -0.9989917 0.32602966 1.4526507 -0.68409944 -0.23292539 -0.13212763 1.2082196 0.33848217 -0.65519476 0.94025785 -1.0504254 2.521959 0.07196102 0.14543809 -1.7002494 0.48036337 0.694381 -0.5566651 -1.2540945 1.3902162 -0.1830937 -2.024269 -0.3095682 2.083114 0.21757257 3.0121973 2.6697776 0.6243943 -0.42560983 -1.85372 0.9392052 0.37794736 0.66742873 0.9234331 -0.5828527 -2.3706517 -1.1039333 1.6146156 1.131548 -0.011557192 -0.12839183 -0.5098126 0.23935568 1.5183905 0.8414692 -1.3673675 2.0580525 1.2764827 -0.67795193 1.0406067 -0.96234524 -0.17074043 0.29900837 0.8807413 -0.86465627 -0.7404716 0.54059184 -1.1522877 0.89125115 -2.193462 -0.4517615 0.1820884 -1.4447852 -1.457083 0.5079398 -1.2405887 1.4977254 -0.34397462 -0.8674133 1.0502194 0.387031 1.1284918 -1.468772 0.11010815 -0.2919023 0.21435237 -0.53399503 0.5120352 -1.473266 -0.31938085 0.2534971 0.45046228 0.37106407 -0.89946145 1.7649448 0.53207034 1.1034039 0.6207995 2.2064474 -0.40641657 -0.26872045 2.0479355 -2.5595746 0.10732117 -0.2576689 0.5596077 -1.0831524 -0.57203573 -1.5722631 0.023640499 0.15206361 2.1814876 0.72227323 2.1382272 0.878811 -1.0602136 0.38182807 1.3579063 1.3031815 0.95195216 0.18893999 1.3006176 0.47287616 1.0914448 -1.212334 -2.309466 -1.1658659 -2.787619 0.06340055 2.7620173 -0.3017753 0.4913447 -0.072393715 1.5597475 1.1847234 2.4221766 -0.37648305 0.24053837 -0.640448 -0.016794562 0.39946052 -0.4433717 1.2667804 1.1987467 -0.40775132	2-sulfinoacetaldehyde(1-) is an organosulfinate oxoanion resulting from the deprotonation of the sulfino group of sulfinoacetaldehyde. The major species at pH 7.3. It is a conjugate base of a sulfinoacetaldehyde.
129320460	1.2223696 4.7103496 -5.2851596 -0.34413537 -4.500839 -4.986888 -4.112506 0.19700018 -3.0219762 5.6577687 5.025059 -3.6475544 2.966795 3.2194927 1.9726684 -1.4635558 3.6404557 0.30630803 -6.6553254 5.6157093 -4.8658547 -7.5388155 -4.299719 -4.3611975 -3.6128135 0.69516706 1.903661 6.9924154 -0.90596914 -5.452423 0.14793362 -2.5990338 2.6923845 6.525804 5.8656373 2.7792811 0.56408846 0.3292779 1.300139 1.124068 -0.36091438 3.205061 3.4083955 -1.7709548 -0.91773635 -1.7343707 3.0233436 -2.6559465 -2.3491285 1.6166743 6.6605434 -1.228962 4.4024982 3.3623946 1.2978069 1.4607973 -1.4762367 0.7309932 -1.4337873 -1.5827323 3.7836769 -1.8849546 -0.6678603 4.428148 -3.6849442 2.9171672 4.116177 4.917368 0.36459255 -2.3973641 1.1907097 4.3779073 -7.870519 -4.2953763 -0.42118356 -3.8667016 -8.304325 6.825041 7.070217 4.8527794 -2.8103344 -4.8306484 0.6186212 6.6865187 3.8362536 -4.395092 0.62763715 -3.229805 11.54456 -4.073218 -1.5269676 -1.3053792 -0.069769055 3.9310498 -5.340731 4.106883 1.4396901 -1.8978221 -4.346686 -1.7118591 3.2944727 -8.129883 -7.797253 -3.2958665 6.405322 -0.543764 -1.5884365 -3.8744938 -1.7582617 5.0465884 -3.5014741 -1.4127343 -6.190128 -1.9119647 5.403122 -2.6859777 -0.4579626 2.3220909 3.8734548 5.7000613 2.2532067 -2.9923031 -2.384954 -2.2359242 7.9071913 -9.613473 11.138007 5.303685 -2.2981265 6.452326 5.059641 1.4732871 -11.077076 5.499239 9.519107 0.47231555 2.6038172 -1.9038463 5.852414 7.461004 0.9245938 -0.5681887 -0.20848829 6.0246468 6.6297107 -6.3499236 -3.1743252 6.013192 -4.367172 -2.0332756 -0.14805776 -2.3070946 -8.368852 2.6155612 0.054486707 -4.5031176 6.0105767 2.3696098 3.4109278 -6.608272 -4.9734545 1.4870619 -6.5049195 -1.3056155 3.4905908 -4.3347626 8.832765 6.035309 -6.530058 -3.3865116 -2.685367 4.982499 5.7541265 0.8760236 0.38735184 -2.566459 4.5698853 6.9988623 -1.5156252 1.4281236 1.6072241 0.6376637 -7.2824826 -3.1291602 3.1757452 -2.4911013 -6.539901 2.9086344 0.6389886 0.9561913 7.3092093 3.2662914 4.020499 -1.087769 -1.568619 0.88131964 7.412857 -0.21372408 0.93532425 1.745846 0.3067521 -6.3156304 2.4986315 5.366793 -0.40110594 1.8853674 2.9118397 -4.2227845 1.6957257 1.9971992 2.0015812 3.0166476 4.432863 -0.95970947 5.888047 2.657407 -1.9587381 -3.3568 -1.6736066 -0.39891493 5.711811 -1.955059 -4.3535976 -0.9532167 -5.4182863 -1.4274815 0.5586467 -1.3368347 -1.4476838 1.1258255 0.7693495 4.442524 3.4287488 -3.7070365 1.9677293 1.002988 -1.842042 -0.33219913 -1.65499 -4.767128 -0.07315333 -5.4047446 -4.3665457 -0.07631987 -2.6823661 -2.1304967 2.4990218 1.01662 -5.6783824 -0.34607774 5.464978 5.0411143 1.2451367 3.2234368 -2.36705 2.4361732 6.5677123 -3.9272459 1.1380044 -4.9320693 -3.4353924 -3.277181 -7.1024604 -0.5508734 -6.7543936 -1.6839049 2.458749 1.6847038 5.594557 2.3405805 0.5110044 -1.3482502 0.3193878 5.6320357 2.539872 -4.182777 0.8176101 4.213589 -0.5984455 -1.8303632 -9.176493 0.23191491 -1.9725288 6.20297 4.4648585 -4.0271325 -2.0404656 2.138022 3.1735902 1.8742461 2.5519743 -2.766386 5.600445 -0.91336596 0.38819742 -6.8691344 2.6762676 -1.0968214 -0.102554865 3.8989406	Coelimycin P1 is an organosulfur heterocyclic compound that is 1,5-oxathiocane which has been substituted at the 2-pro-R, 3, 6, and 8 positions by oxo, acetamido, 5,6-dihydropyridin-2(1H)-ylidene, and (2E)-but-2-enoyl groups, respectively, and which has been dehydrogenated to introduce a double bond at the 7-8 position. It was isolated from Streptomyces coelicolor M145 after genetically engineered increase of the metabolic flux and is the product of a polyketide biosynthetic gene cluster. It has a role as a bacterial metabolite. It is a lactone, an enone, a member of acetamides, a dihydropyridine, an organosulfur heterocyclic compound and an enamine. It derives from a hydride of a 1,5-oxathiocane.
10090416	-2.3803341 1.4405651 -1.6039727 -2.7890677 -3.3753169 -5.285524 -5.300793 3.4479194 -1.2012625 3.4700937 9.139464 -7.250016 3.1618645 15.488548 7.733687 -1.3729172 11.385404 0.7306038 -14.900084 4.426706 -4.7183247 -6.2113376 2.0370245 -7.783123 -0.98431253 -2.784606 -0.33085603 12.028875 -4.3937974 -2.2421832 -0.5954185 -0.71731913 5.396146 6.883954 2.607741 5.6005244 2.1358614 2.662268 0.495369 -2.1539745 -0.018870607 0.06838584 -0.5534524 -9.867805 3.0757768 -3.9060588 9.821745 -5.384108 3.2517607 7.7624145 7.3268046 -0.904909 5.699698 5.9567976 -1.4957578 5.8672137 -7.621726 -4.4008064 -2.907177 -2.259315 -2.447286 -3.0141084 -2.4778006 4.930045 0.0031019896 -2.7528179 3.0373192 1.8635035 0.43400687 4.7392135 4.273029 0.059740305 -2.2237418 2.4423108 -2.154682 -3.8965478 -8.972868 12.143055 11.413673 8.899864 -0.21329476 -3.832596 1.3880744 1.7709957 1.9069184 -1.5678798 -0.81629276 -3.5863738 11.893835 -4.0943785 -2.7838476 -6.001421 0.7300275 0.6456912 2.4268064 2.0732107 2.4454613 1.9372057 -3.3361173 1.278605 0.7599329 -7.5684657 -6.894685 -2.5075443 3.9469485 2.9853766 -1.2521653 -3.7136374 4.870483 -0.020753324 -6.176597 -3.8181212 -5.621841 -1.7961333 5.24915 -4.0761485 -0.42484236 -3.0139337 4.1752625 7.957242 4.807013 -0.00810831 -4.3913693 -3.2218316 8.286974 -9.106588 5.314737 5.596374 -5.0822062 4.476704 2.6255944 -1.8387603 -11.102907 -0.3730319 11.511211 5.9435377 -3.1240683 -2.7600744 5.3939147 9.289811 -6.9720006 -3.836871 -2.0929596 7.20004 11.697155 -10.337248 -3.1330314 1.3710907 -9.63449 1.0484161 7.553888 -4.555307 -18.15738 6.7518983 -2.344167 2.6387587 4.484063 3.20017 0.84606653 -8.843108 -2.0170362 2.32366 -2.7519314 -4.9893446 8.073375 -1.622469 10.826612 7.540913 -2.8367076 -5.901645 0.44377518 4.8574605 5.3717833 -3.623521 3.2469254 -3.2980316 6.791072 1.8670661 -3.615276 5.08543 6.9035134 -3.896824 -7.9255967 -3.124743 4.8651304 -3.5977645 -9.547827 4.297609 0.46425897 1.8819951 5.6484256 -0.7444182 1.4377632 -0.6198964 -5.143397 0.783605 4.8780117 -5.862088 -0.5493057 -0.7516607 2.1685472 -8.221406 4.1313014 2.8184063 -4.1645103 -0.5661026 -2.3300884 -4.730631 6.5901527 0.5581898 -0.9836849 9.206403 0.45589256 -0.4355223 5.1460195 0.96334416 -0.5176429 5.651499 0.6680042 -1.798261 3.3406408 -7.8800254 -5.5355816 -1.38108 -9.623752 -1.7755703 7.7488403 -3.3664174 2.7609735 -6.206867 5.0276337 10.435784 5.4622927 -3.664195 -3.4137177 -0.48217207 -1.3790148 1.038509 0.7686681 -5.095466 1.9061577 -5.6390715 -3.7669091 -2.3742003 2.165769 -0.20368642 3.999499 -0.7779144 -4.228399 2.4561172 1.9104717 8.964488 6.3549848 0.76971126 -4.211299 -2.0650895 3.5619624 -7.3626337 1.3688049 -6.759232 -0.2904553 -3.9146264 -7.8987556 2.6294923 -9.451138 -0.024052456 0.7251168 1.3582611 2.0902545 5.746655 3.220522 -4.810207 0.32144886 12.558786 10.04392 -4.749306 4.390142 8.860709 3.0062206 -2.4775906 -14.447119 -7.1656203 -10.114025 7.698881 6.713712 -5.7120495 1.1878186 -1.5057999 9.724306 3.6040862 2.153525 2.2766383 10.359164 -3.1938512 1.9115139 -5.2292867 2.8243203 0.3143513 1.9720899 4.136884	Licoarylcoumarin is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 5, a 2-methylbut-3-en-2yl group at position 8 and a 2,4-dihydroxyphenyl group at position 3. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of coumarins, a member of resorcinols and an aromatic ether. It derives from a coumarin.
25245372	-0.9951428 4.6146116 -6.1855726 -19.064766 -9.255778 -7.503917 -8.792065 10.079672 -8.254861 15.661014 14.800165 -13.619572 14.039074 9.617833 11.03946 -13.488725 11.743281 1.8580397 -27.703728 -11.322288 0.63835084 -13.082182 -6.382249 -22.107637 -5.1772676 -2.5763602 6.4822617 35.117374 -11.681193 -13.864483 -3.6353667 -2.141203 7.664188 6.1733704 17.443428 11.792016 -0.58738923 10.462038 1.7208837 0.81578606 10.746415 -7.09748 -0.047775157 -17.528244 -15.149563 6.3559723 2.894682 2.5882416 -2.2831416 13.98502 15.92106 -6.9241333 18.000166 19.741669 9.920055 -5.0172367 -10.209208 -7.6962767 -2.406074 -13.804878 8.914843 -14.789186 0.88467854 21.395164 -9.369615 7.1849217 6.42946 -6.172145 14.810335 2.5095115 12.584399 7.1265965 -21.860357 3.8828185 -8.521714 -0.65918505 -14.889139 7.9268517 12.495346 -6.4410677 -11.602998 -1.473434 -6.093552 8.85526 4.7082553 -0.44469744 0.7757188 -5.8534613 16.455605 -5.1538787 -2.8531015 5.5025616 18.736023 3.1339467 1.6656866 -0.46276402 11.398397 0.50033087 3.0665267 -3.4244833 5.6485944 -5.3317676 -18.258774 -9.63454 -7.2080817 9.782902 -2.5144725 -4.6280327 11.947337 6.905525 -7.224347 4.868947 -23.197641 -3.8975246 -4.916747 -10.120407 -7.3505726 7.2952747 11.859895 27.947613 18.939041 2.6543422 17.27351 6.8567047 6.253139 -30.995289 18.370707 19.57922 -5.5271735 17.423397 13.637935 -3.7025707 -21.95958 10.901425 21.363176 -2.1437988 -4.694918 4.898382 38.666496 21.18584 -16.931347 -0.4085694 -3.5530314 15.649412 14.545823 -49.565662 -6.9587717 4.9211836 -30.511253 5.016222 -8.678322 -3.2638938 -35.740017 14.918885 7.3770947 -3.0292778 15.011389 23.552399 31.193268 -15.287241 -30.53784 7.635266 -3.7524014 -20.188822 9.644254 -4.0663295 6.5126357 22.437931 -14.856683 3.2540016 7.24409 19.804722 0.21248314 7.7019053 -11.103018 -6.333924 24.609905 18.913067 -14.284597 -11.471312 3.96012 -1.004471 -19.26099 -3.1393638 19.625187 5.199938 -13.583059 3.2010007 0.70573896 6.974153 3.4554613 24.761915 8.911695 -6.9039745 -0.91902566 2.8431485 16.03772 1.0914297 5.011256 8.0714655 -1.5927191 -2.3267188 10.325517 11.324766 -4.8477354 -6.5443463 6.8208723 -9.584936 8.235809 1.676736 -14.318956 11.601275 1.8028011 -20.28274 12.16453 -5.9499226 4.3384314 -1.7109478 16.900389 -6.582459 0.85196465 18.099049 -18.106148 9.5689335 -28.958723 13.199509 -5.3138523 5.2738104 -0.5851702 3.7265248 4.7994637 7.900706 -9.140871 -13.714389 5.859206 3.9461646 6.220939 -10.882675 -8.635853 -17.299162 -3.3486886 5.5898457 -1.871538 -6.864247 -4.953728 6.161691 1.8470626 0.23499238 -8.9585905 19.235281 8.087695 1.0505403 2.0210843 3.3273242 1.5787989 -7.7696466 13.133707 -14.472859 -5.423514 -8.930587 -3.7204847 -24.874342 -12.018211 2.2625842 -3.2611578 14.828753 9.166421 7.8926926 9.843647 -3.7096283 -8.894988 -6.498432 8.860561 14.431353 3.1726139 12.914111 0.29388976 6.093804 9.294094 -1.2882851 -26.41938 18.867886 -13.894766 -2.1104362 16.029547 -5.3317304 -1.2838961 -3.4786122 24.14886 16.68422 18.352446 8.391071 13.388816 5.1836824 -0.7502507 -14.207098 7.714293 7.604156 7.5400863 6.041881	3-nonaprenyl-4,5-dihydroxybenzoic acid is a dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a nonaprenyl group. It is a dihydroxybenzoic acid and a member of catechols. It is a conjugate acid of a 3-nonaprenyl-4,5-dihydroxybenzoate.
9543037	4.6191096 20.697096 3.6428092 -5.637785 6.1067033 -25.055733 -2.2638419 14.10611 6.310443 12.272082 13.746254 -13.970371 -1.8712637 9.686697 5.8859124 -6.8466015 7.423776 -2.2043767 -33.897346 15.160817 -19.82751 -18.55556 -18.9235 -14.971049 -16.477436 5.4780116 4.3476076 17.6313 -6.5130973 -13.811185 0.49322742 -0.039962478 2.8038201 15.715454 19.15476 7.7928715 3.7937624 17.658642 -0.14727893 2.629792 -12.702583 2.3516395 -5.541825 -7.939478 -18.815723 -0.5430927 7.9996367 0.28396213 -1.7208622 10.874417 19.946074 -0.3490675 11.582089 10.311276 17.858404 -4.033937 3.487403 0.13710412 -8.229838 -13.764392 4.660496 -12.390571 12.674349 16.318823 -6.5338964 -1.0614543 7.1748323 2.4559891 4.4831333 4.572722 0.69852215 9.236684 -21.401094 8.773431 -0.94340634 2.579589 -18.289276 9.367319 5.6111584 7.3981166 -8.623494 -9.184739 -1.3247862 8.985983 2.4529338 -4.273755 12.402407 6.348423 16.40347 -9.786845 -5.5719204 -3.2776718 6.493283 4.3218765 -6.150804 0.78103125 14.041882 -2.2962797 4.856637 2.312648 10.341786 7.8360825 -11.860032 -2.7612228 0.32297996 -3.6743708 0.19268027 0.904374 6.216594 20.791384 -17.796177 -6.0933843 -11.806155 -2.3181105 13.632401 -3.1772387 -3.046729 2.50139 12.313815 12.710907 15.466122 -1.0379472 -25.282104 -0.25466573 10.306478 -20.038048 28.770735 15.030506 -5.2132077 19.652164 12.879577 1.9488497 -18.382513 19.1478 26.64475 -0.16586779 6.4197426 0.42744657 27.1911 16.343779 -1.6662314 -5.8902125 3.4994059 16.512192 27.216326 -22.392694 -6.499478 25.203188 -23.350359 4.1423407 16.052559 -0.23753059 -24.44475 4.907528 -7.0335016 5.6523724 20.131165 20.545902 22.902 -12.580019 -13.557327 0.9040905 -21.616274 -9.846131 7.5280933 -11.400348 31.06875 10.784506 -14.696287 -2.8746886 5.824823 12.168284 13.125565 -6.595663 1.0539012 -6.2333794 24.167488 9.860034 -2.0368385 -4.04425 1.3539311 -3.4419224 -7.1797047 -1.7380941 15.349963 1.6698483 -2.2086954 -3.9321213 3.150309 -1.6144261 16.307497 11.48499 4.0830317 -5.4178443 -4.3711863 7.552718 3.2722545 -3.6500137 -2.8958917 -2.3731766 -7.444266 -10.087446 12.389991 16.08474 3.0322037 4.01358 2.5412562 -3.8611813 12.398262 13.239647 6.0471153 4.342313 -0.5369145 4.783385 0.71695733 12.844746 -5.6332088 9.135285 12.242427 -1.2960128 -3.6238382 -9.002722 -7.158403 8.639798 -15.741262 -10.305333 -5.9664836 2.7510457 1.5785174 -1.8852667 0.37444687 12.986946 -6.9685407 -5.135591 0.031052738 1.3370904 16.818872 -3.6051457 -3.7343638 -5.957639 5.5846205 1.3287636 -1.1259656 -5.1160016 13.145204 -2.5147245 0.062063262 -8.983164 -4.0470295 -2.474305 14.508699 8.586031 5.056596 1.3634993 -3.0238104 8.100605 4.5176945 -19.95152 -4.5338306 -1.2876707 -3.1406286 -9.410977 -4.3853736 -2.2326229 6.121836 -3.0720742 9.559023 3.1238012 8.688311 -6.7499127 0.7928227 5.862592 11.765915 -2.599942 23.521967 5.4196925 -3.2291574 -13.267262 -0.7922499 2.006498 1.216687 -5.9186897 -7.364595 2.0135417 12.580002 -10.4687195 -0.67948616 -5.970814 9.061464 -6.19957 14.081265 -4.7885 15.616712 -7.6133585 1.5210948 -18.698492 -3.5755286 8.422994 6.661953 7.214017	(S)-3-hydroxybutanoyl-CoA is a 3-hydroxybutanoyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a (S)-3-hydroxybutyric acid. It is a conjugate acid of a (S)-3-hydroxybutanoyl-CoA(4-).
3823	0.15630247 10.29905 -4.8232813 -6.650792 2.8935506 -9.223873 -18.253792 5.8172784 -3.4749258 1.965291 10.1828785 -10.0717325 -2.1543057 10.432351 1.4528998 -0.8091591 5.9181404 3.7526965 -15.714027 7.0749006 -8.493515 -0.79098463 -10.035253 -10.810048 -2.1667452 -0.09691854 -3.185339 15.116116 -4.4188447 -7.8697352 2.070135 -3.3599179 6.029568 7.205605 1.9055126 3.5742364 6.381379 4.264909 -0.14835511 -5.3100734 -8.402647 2.1430826 7.099129 -4.1954384 -4.57622 -5.2538934 9.704042 -8.9012985 -1.8758749 2.5326903 9.001632 -0.9238189 8.675744 2.1676736 -2.2313204 3.030134 -7.0401473 -3.3488178 -8.4727545 -1.659464 3.9294114 -3.0491698 -1.2016675 10.047121 -3.0793753 1.241142 0.7368711 -0.6528964 1.3285539 4.351279 -0.56972516 2.8002033 -1.6473327 1.1046804 -1.552194 0.4234459 -2.6593533 12.111238 11.177013 11.098262 -0.14632112 -5.810603 3.2900002 3.1430528 -0.73446167 -6.532059 4.8562694 0.78123724 16.743816 -6.8008013 -3.461564 -9.366186 -0.8728123 1.125245 -3.8592434 5.7552032 -5.2501287 -0.015403412 -9.203916 1.0796542 -1.3173172 -5.5141487 -10.978314 -3.746444 5.2171326 4.55493 0.92674625 -6.585816 -1.7518724 9.93484 -1.6761687 -6.9678726 -3.8232348 -3.8101485 15.204862 -6.824358 1.5932649 4.397447 5.4827843 8.022723 2.0928073 -4.763863 -9.11793 1.5257306 10.308807 -11.948224 12.956026 11.279652 3.066335 5.570635 3.722306 0.036055475 -16.64998 11.160214 15.513938 6.11154 0.73958594 -1.3769851 6.60999 7.296638 1.3111798 -0.29916137 5.005494 3.7626643 10.879381 -12.590532 -6.8297315 11.367165 -10.883187 1.494528 10.359049 -3.386364 -10.546584 0.29429704 -0.16681907 0.6729813 8.03529 3.2693777 5.544036 -7.7596407 -4.366181 -4.6605115 -14.226027 -6.664435 2.123582 -10.293397 24.061708 7.7246985 -7.903327 -4.109048 -1.7496407 -3.5895672 12.098375 -5.5315337 3.959487 -5.617941 3.1297767 -1.3948331 -8.504719 2.4520748 6.349214 1.2926109 -8.923792 -1.7002485 10.17163 1.7273535 -6.5166583 4.1949534 -4.081399 0.26900607 17.431591 -4.141047 1.0540197 -1.963334 -5.419491 -2.3944771 1.9386886 -4.855784 0.61342955 -0.59728307 6.5681157 -9.663085 1.608284 4.8923717 3.111852 5.402249 3.0240452 -4.923303 6.8151307 5.5791135 -0.58500993 5.40261 4.00531 2.50836 7.4833426 2.7572262 -0.43832502 -1.1451129 -5.000945 -0.32078487 10.966916 -18.023651 -12.243425 -7.0448017 -9.346793 -0.9539369 3.2993405 -8.087066 3.0021644 -2.4931521 0.63005704 8.475325 5.2542973 -0.7507262 -1.4314814 2.6462162 0.6118107 4.279386 -3.5234382 -1.0246431 1.5727893 -10.75079 -10.102008 2.128316 -3.8230298 -4.317313 7.728811 1.8540236 -10.817936 0.14910091 9.795982 8.770882 10.4804125 -2.1655073 -8.679513 2.3684027 4.8670154 -7.809699 -2.7014241 -10.200303 -4.0196557 -0.97442263 -6.1747494 7.372008 -8.866744 -4.8006988 -5.907799 -0.12750596 3.2096415 6.393763 2.2552178 -4.0579176 1.07265 9.264673 21.41776 -7.70749 0.61210734 4.133241 -8.917367 1.5657043 -12.272257 -10.185296 -7.5857 8.814667 3.791049 -4.326322 0.7046169 -5.523127 5.0084662 -2.252255 4.2315454 0.8458966 14.465853 -7.738897 5.294111 -9.097585 1.7272048 0.83491325 0.2943826 5.5969725	1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine is a dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by imidazol-1-ylmethyl, 2,4-dichlorophenyl, and [para-(4-acetylpiperazin-1-yl)phenoxy]methyl groups, respectively. It is an ether, a member of imidazoles, a N-arylpiperazine, a dioxolane, a dichlorobenzene and a N-acylpiperazine.
11588811	1.5540745 7.171654 0.26471877 -5.5087805 3.2872615 -7.784394 -3.0085025 6.2293115 -4.2339563 3.2036297 6.681138 -7.6877384 1.5054121 1.2712396 0.017419152 -3.613497 0.37835667 2.204786 -10.600381 4.0575285 -7.599312 -5.279337 -2.8977902 -8.754493 -2.6496475 3.5140076 0.32857242 5.965212 -5.149774 -6.1285515 -0.49567032 -1.8739989 1.1316268 4.7380247 4.084038 5.730691 -0.43816358 8.5336895 -0.66155833 3.5876217 -4.1796403 -1.4320184 -0.7647995 -4.579385 -8.129883 -0.40652153 3.366975 -0.48899853 -1.7866771 4.414325 8.0652275 2.2987304 3.3543684 4.7565427 3.1409123 -4.240922 0.7125182 -2.3427498 -3.3767085 -3.715101 -0.7095463 -6.101616 4.191376 9.120066 0.8800325 3.358997 0.17411089 -0.6903449 1.7640238 1.542284 0.084798865 2.2895436 -7.065949 3.5483246 -2.3628209 1.056378 -3.7141144 4.866127 2.412937 5.43372 -3.3979967 -3.4098418 -0.21853729 3.7578115 0.30840242 -1.1842618 4.5646257 1.8052585 9.4440155 -3.56067 -0.8569867 0.38017946 1.6320938 0.29951245 0.04691723 1.072 4.1776342 -1.4060514 -0.00096973777 3.8951454 4.198324 3.1255593 -5.418595 -2.19849 -3.1150243 0.089036286 2.0909612 -1.9006518 2.461985 6.6504083 -5.719213 -1.9257197 -6.7900677 -0.95403427 4.299569 -2.194577 2.0209544 2.1399488 4.0224285 7.033233 6.7416005 0.32294896 -9.966356 -0.57657164 6.66815 -9.769144 8.068651 9.702264 0.7208108 4.1605825 9.844266 -0.9212703 -6.843403 5.5540867 9.36749 -0.40302518 1.5076861 -1.0002478 10.243109 2.8600316 -2.9956987 -0.20628378 0.22690058 4.150585 12.203828 -12.037781 -3.834321 8.877178 -8.894095 3.0554547 8.35693 -1.9585078 -9.755327 1.8615689 -3.8547523 2.9362388 6.835189 7.358071 8.856277 -5.073816 -6.339816 0.41109058 -7.391913 -5.357447 6.7559767 -3.6383908 11.066433 5.095144 -4.8039184 0.7672889 2.1600661 5.6372066 3.943378 -1.0183582 -0.23690093 -3.1691616 12.7547245 3.5591795 -7.8629494 -7.1580353 4.4945655 -0.2474892 -5.4947047 0.12973437 7.7836537 3.528203 -1.9597778 0.38004023 2.1200135 3.4630573 6.086959 6.2421203 0.33137214 -3.6051555 -2.8995183 1.4661481 2.370445 3.4406042 0.32196128 -1.5736444 -5.8664517 -6.554474 4.0997124 3.29296 1.1525884 -1.1377178 1.3438154 0.13643436 4.195677 4.281473 -1.2772653 3.206613 2.468361 -2.482582 1.906975 1.3971913 -6.0151124 2.8122182 6.506897 -2.2988381 -2.175314 -1.2526181 -6.262854 2.7879057 -11.802502 0.45792046 -1.0624086 -1.1145298 -4.3716865 1.5330538 -0.1434964 7.012724 -3.4500062 -3.8241675 -1.4497348 0.6064013 5.9206533 -0.9687396 -0.8082937 -0.70546174 1.4947308 -2.2456646 0.63711745 -1.905518 3.3527052 -0.9874369 1.2745802 -2.3067248 -2.6532705 3.9899352 4.552462 3.503745 1.3818865 0.86209047 -2.5508485 0.22822164 5.08524 -7.537132 -1.7282578 -3.8361077 0.0061357915 -4.553803 -2.575077 -0.34568462 1.7757282 -1.0454926 2.216548 -1.6467075 4.9040303 -1.3450005 -1.8293346 -0.8242544 2.9773285 1.5817697 7.59292 3.0998223 -1.5697562 -1.8967874 3.2656214 -0.852858 -4.2326803 -6.118757 -4.9887133 2.5444176 7.736518 -1.8791527 4.2308593 -0.8555606 5.587867 -0.16167685 6.937063 -1.2491981 6.3706293 -2.7021492 2.1192565 -6.234 1.0678587 1.5404665 3.2803063 6.0617437	VPC 23019 is a secondary carboxamide resulting from the formal condensation of the carboxy group of O-phospho-D-serine with the amino group of m-octylaniline. An analogue of sphingosine-1-phosphate (S1P), it is a potent antagonist for both S1P1 and S1P3 receptors. It can inhibit S1P-induced migration of thyroid cancer cells, ovarian cancer cells, and neural stem cells. It has a role as a sphingosine-1-phosphate receptor 3 antagonist and a sphingosine-1-phosphate receptor 1 antagonist. It is a D-serine derivative, a secondary carboxamide, an organic phosphate, a phosphoric ester and an aromatic amide. It derives from an O-phospho-D-serine.
86290065	-0.26109388 3.0444498 -0.122129425 -1.7666304 -1.9130492 -3.7147007 -2.2642207 2.144084 -0.558186 0.879057 2.9719992 -2.3843803 -0.122341655 1.4989214 0.93956333 -2.1084003 0.03337735 -0.89453024 -4.9791903 2.3516989 -3.356204 -3.5720663 -1.6826464 -3.3385613 -1.0451161 -0.044165406 0.24526602 2.4899693 -1.402845 -3.4620547 -0.7733523 -2.2318628 0.890687 2.5028012 1.563139 2.7950575 0.40091774 1.8567553 0.545325 1.7757373 -2.1064866 0.8280946 0.56747526 -1.6014601 -0.734679 -0.051332146 2.5796902 -1.0378109 -1.4888412 1.9197321 4.5796194 0.42481795 1.7309331 2.6944697 1.2648703 0.3797925 -0.34225935 -1.6218232 -1.2982348 -0.06567767 0.004160434 -2.0482357 -0.002869755 1.104455 -0.8948211 1.9397002 1.6635029 -0.028528988 -0.5916944 1.1855102 1.1154948 1.199528 -1.3592774 -0.35471073 -2.750221 -0.8020884 -2.6034322 1.9870253 1.7040213 2.8306031 -1.2749883 -3.28238 0.81764394 -0.09368269 1.0027772 -1.9451897 -0.016450703 1.1095611 2.638148 -0.23377326 -1.2604558 -2.2889347 -0.8071411 0.74099404 0.10321896 0.9033388 0.9741153 -0.5016037 -2.617172 -0.06981769 0.744637 -2.2825289 -2.6121883 -2.4377391 1.5218092 -0.2949742 -0.5664038 -0.65559465 0.36473978 -0.05836112 -1.0720081 -1.2502779 -1.8910339 -0.21973653 2.846316 -0.8396553 -0.094968006 -0.121738166 1.9423777 2.210662 1.3676473 -0.43256572 -2.7961552 -1.4844306 2.0063403 -2.4635525 2.5543954 3.3090127 -0.9988717 0.7027462 2.442316 1.1101278 -3.8573902 2.112984 3.743241 0.96423095 -0.6652136 -2.153796 3.215513 1.7009457 -0.33111033 -0.581216 -0.7204262 2.8203285 5.124181 -3.3526623 -0.35856465 2.1856897 -1.3026142 -0.08361852 2.4070127 -1.1785477 -4.486546 0.4169342 -0.38832182 0.23681633 2.666735 0.85950917 0.6935038 -2.419909 -2.0552838 0.23905364 -0.52104586 -1.4656887 3.1456203 -2.48192 5.911488 1.5760549 -2.390073 0.023542523 -0.11671953 1.4058878 2.7445207 -0.5968801 0.04802721 -0.31105644 3.2538466 2.12998 -0.7268043 -1.2981986 1.7849401 -0.8087084 -4.1098 0.33123666 -0.09279628 -0.26179442 -3.0546343 1.4731152 0.8678902 1.0757079 3.2454596 0.96654236 0.09406036 0.024654925 -1.9089408 0.011349469 2.501893 0.29741675 -0.53335434 -1.170785 -1.3134403 -2.0699081 0.9395629 3.1764326 0.519556 -0.5113195 1.0933567 -0.5454993 2.719866 1.9657943 0.296457 0.84755266 0.59361625 0.5743872 2.0626502 1.1189713 -2.406163 0.9188391 0.69775534 -0.71521425 1.1259801 -2.4160087 -1.988505 0.06344058 -4.2011943 -0.51858884 2.3763685 0.012377955 -0.61334604 -0.5956695 1.3884484 4.026905 0.1766684 -0.38450995 0.17065549 -1.603222 -0.060436495 -0.005969882 -1.0410647 -0.86013055 1.2987324 -2.2237604 -2.0440705 -0.20911571 1.968161 -1.4807717 1.1456629 0.7916995 -2.8475144 0.5766357 2.713847 2.3036876 1.530348 1.0065885 -1.5171164 0.2636682 2.2087963 -2.0365837 0.306213 -2.627874 0.6545855 -1.3602034 -1.4171762 1.0697488 -2.4411564 0.03413832 -0.5436188 0.48913187 2.463421 0.533114 1.7216619 -0.2490459 0.6568049 3.4099731 4.8811913 -0.43578482 1.9003322 0.77305496 -0.36736166 -0.10428941 -2.831755 -1.671788 -1.1779128 2.607817 3.1288188 -1.4417424 0.47867495 0.3306315 2.3242717 0.5933697 2.8513632 0.2528301 3.83958 -2.7501066 0.9690796 -3.168536 -0.20305109 -0.058538176 1.3420676 1.9634935	5-(dihydroxymethyl)-2-furoate is a furancarboxylate that is the conjugate base of 5-(dihydroxymethyl)-2-furoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-(dihydroxymethyl)-2-furoic acid.
129626807	4.3705277 13.454438 1.6058893 -6.537812 2.783663 -11.929248 -5.3865113 4.223339 -4.581845 7.4447675 11.934612 -8.983169 0.26713362 8.79515 1.4727685 -3.9927402 4.456383 4.177295 -21.326838 7.162167 -7.371149 -11.4662895 -4.468583 -10.68012 -10.4430275 8.727002 1.6807369 17.437347 -4.927823 -10.291862 -0.12731867 -7.678137 -3.6228971 8.745194 17.62276 8.719922 -2.4057565 15.779907 -3.8107464 3.8383667 -4.588869 -6.581366 -1.1969715 -4.014001 -14.167253 1.7663212 3.358966 1.5031481 -1.3662963 6.3434334 12.869084 0.5129802 10.913976 2.6528392 8.486613 -6.506661 0.7450919 0.7874546 -3.813202 -7.7592387 1.0995975 -12.495542 3.5066695 14.832577 1.6420488 0.25613993 4.3109365 0.03658177 6.2613926 -8.9219 1.2306154 4.6691194 -9.086562 4.8246436 0.5552078 2.581968 -11.421875 11.535798 4.057376 5.684916 -7.5743256 -2.7144618 1.071542 7.790053 1.9870499 -2.9282618 5.9858193 2.9486415 16.730515 -8.134655 0.11858912 2.942529 8.464634 -2.9249878 -5.2506266 3.735711 4.1221294 0.39877468 4.0893874 2.7186432 7.8394837 1.9444772 -7.5822506 -3.408025 -6.806499 4.139385 -2.2585633 -2.2295773 4.6532173 14.165699 -11.905984 -2.3038948 -12.30187 -3.60883 8.132687 3.2723656 -6.807981 5.8711047 8.444855 9.568329 16.120735 2.05406 -8.521149 0.14184585 8.959105 -26.814325 17.609524 18.627592 -5.500266 13.146366 12.301589 -5.007575 -9.720397 6.112989 14.57269 0.0025006197 6.9755616 3.0261834 18.984598 6.859419 -5.2195396 0.9995525 1.2874376 8.147696 16.83091 -16.252205 -2.5613573 16.446314 -12.279808 1.0740123 5.0077186 0.18830106 -17.806849 2.179397 -4.6727443 4.2107997 7.214224 13.930494 20.299248 -6.3496523 -14.53147 7.745774 -7.826014 -8.896726 8.77697 -3.4326541 11.809867 11.7874 -8.556343 7.67215 6.2316036 15.744781 1.8233049 1.7352614 -2.838291 -0.86257195 20.739466 8.562925 -8.051867 -9.114748 0.60081995 2.908431 -11.896132 -3.099413 8.974089 2.7475705 -4.6660933 -0.2496612 5.782495 7.5627766 8.343602 18.268719 1.3868692 -3.3663752 0.5918683 4.863111 6.105709 5.8754373 3.4102724 2.9095376 -4.1114917 -2.2315333 5.364623 4.5226097 8.60222 -1.2860376 0.280868 -4.613429 4.2880697 3.0717142 -1.8596203 -0.057201385 2.7520733 -9.1957655 -2.0557032 2.461833 -2.00833 -1.393579 10.4888525 -4.9122868 -2.6809516 5.4786115 -5.7098756 6.446027 -17.801949 -2.911567 -10.359355 1.1015306 -3.7371805 4.365638 7.4240575 4.702944 -2.1681535 -6.6254897 4.4082227 -1.1539267 14.522034 -2.7537563 -10.619884 -6.3124895 -2.2508788 -1.9585067 2.241624 -6.416049 7.8432345 2.8090832 -2.6303926 -0.92010677 -2.969993 6.7907076 8.417964 5.00924 -0.24625933 2.992286 4.192448 -2.8833175 10.356662 -8.672596 -8.736212 -3.8462453 4.0926757 -7.237312 -2.388348 -6.0849485 9.071269 0.75018394 6.874127 -4.761855 10.369905 -4.679482 -5.151366 -0.14703774 3.0010657 0.7874502 9.02732 15.601704 -1.5310198 -7.5619335 6.705819 -5.9141965 -5.1934013 -0.61597645 -5.5687757 1.7663962 10.456733 1.1559824 0.52915007 -5.2162213 9.380194 4.31807 8.11562 1.2303925 12.208451 -5.429836 5.753723 -11.45159 -0.5942602 3.2814994 5.4458723 7.008342	2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine and a prostanoid. It derives from a prostaglandin E2.
408829	-7.9071565 5.1860538 -12.442228 -1.0333692 3.3165483 -22.173521 -13.857365 3.423619 -6.7874937 10.7784195 16.699726 -21.076044 -2.4272943 14.904974 15.822863 -3.5198827 4.1818137 -2.7675178 -28.140507 10.36852 -15.790633 -5.585147 4.6611743 -9.853101 3.493169 -5.8344183 -2.2882895 11.650302 -14.9149275 -9.874425 -9.29393 1.6662471 3.0790572 12.889331 -5.471004 12.229388 -2.8557386 8.258104 1.4291493 -1.6575036 -5.059389 3.4339013 0.7264955 0.6490507 -6.18441 -3.0611222 20.090263 -12.563905 -8.29394 15.590012 8.841179 8.001337 10.715956 8.826444 -0.73649484 7.1469183 -20.18492 -0.3382434 -9.970032 -4.512862 8.216818 -2.2779846 -0.892884 -2.5010197 -11.39776 3.7633886 3.643643 6.2297893 -2.2610517 7.856445 9.630309 -4.8311634 -2.2776423 2.9674554 -6.3801627 -9.696134 -14.23905 14.445912 23.230799 22.390163 8.378662 -13.659559 -4.363409 7.5807033 -4.4696603 -2.7717717 -5.932439 2.9874215 15.291034 -2.659363 0.46533322 -12.05982 -11.4775915 4.0135474 4.32766 4.726318 14.815644 -9.4721 -11.267571 6.9428725 -14.303632 -2.4331105 -18.094034 1.0750176 12.637694 -2.232757 -3.143797 -9.030678 6.123145 3.012298 -25.531054 1.6407018 -3.282487 -8.430519 11.602568 -3.0793355 8.70427 3.9518178 -4.3237534 20.847914 8.633792 -4.843139 -12.685173 -16.120989 18.70885 -3.03625 12.329246 8.043863 -0.1578924 8.980919 8.1103945 -2.3492148 -7.8982277 6.6733522 6.501692 -1.2232485 2.2370415 -18.795841 3.224028 10.451019 -13.310368 -4.756286 0.77846235 0.8506462 26.695175 -4.2294025 -12.285767 7.376242 -11.653894 -1.7245706 21.994284 -16.999 -8.664875 -4.2962403 -4.034476 2.1024175 9.298641 -1.3135021 1.732596 -5.696818 0.3942634 -1.6844994 -13.936173 4.914867 14.411137 -6.7806997 19.007454 3.6869245 -9.2955265 -12.454321 7.867428 1.3921837 14.979636 -2.3562255 4.1573024 2.8779836 18.426695 6.6567764 -11.233447 -1.0351584 8.899692 8.868919 -10.156529 -4.4622397 7.4264574 6.8212166 -10.505961 6.674533 0.9899904 -0.82333803 19.450417 3.5159302 7.88063 3.142599 -12.27559 -6.9515414 10.996292 0.56610924 -4.1827054 -8.992272 -3.1957169 -30.565012 10.740344 9.337259 5.830701 8.461184 -0.24444427 -2.1341684 16.964754 12.4165745 -11.766901 18.248589 1.869669 7.8426123 10.712934 5.478032 -0.7263494 4.802464 -7.4307303 -9.770049 -4.873317 -19.172224 -13.022511 -2.8010411 -8.917791 -4.6357584 15.561412 -1.6574035 9.873681 -4.968369 5.4645977 23.777506 2.0694788 0.22630918 -7.0543094 3.944345 -2.6734185 1.4612799 -3.5748014 -4.354255 3.1083739 -14.682976 -5.291759 3.8477113 -6.435084 -2.8042598 17.530987 -7.1779165 -5.6193194 5.898876 -1.3917772 15.067464 10.813811 0.37339628 -16.074827 0.119618624 4.6354713 -8.566725 3.050306 -9.322286 4.3201528 -10.629763 -3.0621762 9.028788 -13.904807 -5.8419213 -3.2415218 8.617947 -1.302414 13.730411 3.425875 -6.404504 -0.9341792 26.122665 22.703041 -9.7042465 6.9825053 8.132518 10.704835 -3.7304437 -18.941404 -17.798182 -7.6077695 16.338928 22.115349 -15.611218 17.97047 -2.8799465 14.937034 2.4433315 9.377664 -7.425249 17.274729 -6.020857 1.8474848 -6.1676497 1.8359672 5.3964005 12.286321 6.798735	Ponceau S (acid form) is an arenesulfonic acid that is 3-hydroxynaphthalene-2,7-disulfonic acid carrying a {2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl group at position 4. The tetrasodium salt is the biological stain 'Ponceau S'. It has a role as a histological dye and a fluorochrome. It is an arenesulfonic acid, a member of azobenzenes, a bis(azo) compound and a member of naphthols. It is a conjugate acid of a Ponceau S(4-).
656883	-1.6939192 2.515966 -0.5744537 -2.4931376 0.15146287 -4.2898073 -2.376428 2.1519136 -0.3788957 1.1411976 2.1289687 -3.88946 0.20649292 3.9648547 2.585308 -0.28189495 2.2295094 0.22897193 -5.2767053 3.002614 -2.4585216 -3.405496 -0.38231745 -4.9717035 0.7761897 -0.310672 0.44544083 3.6839402 -2.1040344 -2.06258 -0.26353467 -1.4722165 1.9388655 2.4727643 0.7858057 3.61746 0.8533576 2.0722919 0.3280515 1.0765842 -2.2695785 1.0360957 1.0174844 -2.8896031 -0.9193892 -0.48217005 3.3107767 -0.4484084 -0.4431049 4.2169085 3.3653083 0.042666122 1.1832966 2.2723267 -0.36703897 -0.25284752 -2.4547687 -1.7348937 -1.0802594 -0.7505183 -1.4413096 -1.8548332 -0.36962956 1.4490254 -1.2670157 0.8464391 0.3356287 0.9040418 -0.9484422 1.7047448 1.5517666 0.82998705 -0.9036621 0.05522421 -1.7086223 -1.8516153 -2.9138398 3.6353426 3.180325 3.0448577 0.5258735 -2.5201678 0.52523214 -0.07339306 0.67651343 -0.82344913 -0.11495684 -0.13744482 4.0533085 -1.4690127 -0.5246784 -2.278707 -0.029352352 0.5987689 0.9436311 0.24019365 1.294698 -0.07935537 -4.0380764 0.034340546 0.3060227 -2.2084239 -3.9993238 -1.4592363 2.315598 0.2336979 -0.617958 -1.0261645 0.8791195 0.17794424 -1.42513 -1.2621149 -1.672383 -1.6959842 3.292599 -2.3819778 1.5748123 0.6554808 1.011642 3.784376 1.5021334 0.19119667 -3.7660284 -1.1335297 3.04041 -2.612335 2.895188 3.4399638 -1.0858207 0.7078893 2.2460413 1.5765452 -4.625108 0.83447516 4.610474 2.7646124 -0.6336853 -2.1720536 4.7317185 3.5530977 -2.1306138 -0.39407495 -0.6381904 1.8923281 5.7441006 -5.3749804 -1.7851208 1.6683551 -3.5292783 1.9974984 4.1161 -2.229395 -6.1437106 0.8972518 -0.74720657 1.1010917 4.5153284 1.2471412 1.2817322 -3.2545447 -2.2418706 -0.2625962 -1.2789578 -1.4461071 3.3107939 -2.4071014 6.619841 1.4516076 -2.3486643 -1.3788623 0.5378611 0.5031313 3.9952915 -1.1252333 0.66399616 -0.7065213 3.5427833 1.7446902 -2.6392832 0.3465051 3.0099146 -1.8712354 -4.7255588 -0.5835376 2.1564205 -0.7575864 -2.4573424 0.99693215 -0.43410796 0.67170787 3.6753395 0.070934415 0.43818122 0.05642599 -3.274271 -0.05584742 1.8412635 -0.15812281 -0.2921582 -1.1217456 -1.0306199 -3.727298 0.61114705 2.8003385 -0.95322436 -0.20270947 1.1130407 -1.2313707 3.372631 2.6219957 -0.71709776 3.386755 0.60745686 -0.6920201 3.0014672 -0.16518801 -2.7191398 1.2065718 1.4925609 -2.3564098 0.37155557 -2.3730407 -4.1610665 0.83971596 -4.108903 -0.5107756 2.1418417 0.57201815 -0.1303075 -2.321294 1.1919117 4.6222506 -0.3462034 -1.3324777 -1.4554424 0.08756226 -0.48761463 0.2350513 -0.4827612 -0.47380477 -0.14829834 -2.3193862 -1.7307479 0.7231841 1.0795641 -2.493545 1.3912199 0.52259636 -1.9083859 1.0163043 2.3493156 2.82657 0.7177104 0.15395305 -1.8194782 -0.99287534 2.0562518 -3.6647344 0.7431078 -2.8423998 -0.80215645 -2.9223661 -2.520722 0.95645565 -3.5398438 -0.7579834 1.2633153 0.5363079 0.9579614 1.1942728 1.2275066 0.19088128 0.22109967 5.1409655 4.9295435 -1.0790799 1.2117944 2.0255237 0.34271532 0.04829529 -3.721118 -2.6620111 -1.292267 2.2329397 3.1808386 -2.9563067 1.5643972 0.085335925 2.9870858 0.6549289 1.850984 -0.53610134 3.7471414 -0.70883644 0.66454446 -3.2929435 1.8620973 -1.1066923 1.9437068 3.1340742	4-hydroxymethylsalicylic acid is a monohydroxybenzoic acid consisting of salicylic acid having a hydroxymethyl group at the 4-position. It derives from a salicylic acid.
10475714	2.6273613 7.1710443 -2.010356 -1.6893831 -5.582332 -7.020365 -5.149709 -0.63988346 6.0724416 5.8986573 6.0880437 -6.158017 -2.9708567 13.159935 3.3031745 -0.4987854 12.895326 -1.7046019 -16.99258 4.9194045 -1.0011411 -16.253654 -8.18299 2.0619617 -8.109571 1.924577 -0.57228696 11.23136 1.0936475 -7.6655054 2.6398904 -2.0858262 0.8991277 8.513751 11.210574 0.6098424 -1.6621222 5.9730105 -4.1426477 -2.5467072 -6.7320757 4.225064 9.755296 -5.1085935 -2.3502824 -3.88472 0.51354444 0.28976014 -1.5952685 6.8256283 7.8025913 -6.0858035 6.30355 0.59629935 4.439211 8.772553 -4.0612917 5.6158648 -1.4829254 -0.5516132 8.189708 -6.687221 -4.7456927 12.813813 -4.245601 -4.231556 5.634836 9.420864 0.60555923 -4.980117 -4.6105986 0.32612252 -8.741893 0.6491504 5.1672726 -2.1138375 -4.8663898 13.081799 4.063341 6.8694925 -2.9278429 -2.4891543 1.821343 7.650829 0.41295695 -5.4637117 5.4731007 -4.4652867 10.90014 -5.320542 2.9063127 0.28986582 -3.1515841 -0.051548686 -4.781228 4.4105387 4.1819916 5.657445 -3.8633726 -4.2613435 2.0491555 -9.184331 -9.970435 0.034257602 11.5693035 5.0116005 -1.4452275 -6.754621 -2.4812782 5.7580013 -8.251474 4.067731 3.671687 -2.9356735 12.060601 -5.1369634 -2.0834084 -2.3621635 7.57965 7.2300644 3.521275 1.9113185 -7.226285 -2.94068 8.328801 -13.894031 10.347155 3.7045734 -5.202902 8.870304 0.26567388 3.702001 -8.556397 3.845568 16.065548 5.281763 5.0447297 1.925752 9.08457 11.542264 -2.1290777 -0.85625666 -1.7647169 1.4588443 5.8730874 -4.7317343 -7.5766993 5.206465 -6.9260373 -3.7191925 0.7566914 -0.008084372 -11.707626 3.1226013 1.9252357 0.06111735 9.544015 3.7541623 6.3463473 -7.003314 -6.540719 2.7312908 -4.2108684 -3.4007 -4.6400843 0.15505432 16.51267 5.685314 -10.124016 -5.814537 2.7711785 8.619642 2.9904964 -0.53652596 -4.333246 -2.5594544 2.241223 6.542926 -0.55674386 5.2234616 -7.2084274 1.8844764 -11.875941 -1.2171532 1.7808125 -0.61688757 -5.4535184 3.0383344 3.7391517 0.0040942654 5.6168656 4.33501 1.5504162 -1.7918552 4.0941553 0.9855378 7.3893647 -1.3878145 1.4708518 3.6699657 1.1460458 -1.0248126 2.0378385 10.116794 3.325946 2.4776633 5.419326 -2.435492 4.58232 5.381842 3.3885555 1.058076 -3.5986688 -8.191039 0.2835322 2.6764617 0.1099408 1.325465 0.4788982 0.5728396 2.600033 -9.746876 -2.5351906 2.5593426 -1.4265088 -10.285099 -2.2537584 0.12008881 3.556776 1.2168846 3.412004 2.4328747 4.6202955 -0.33892548 -0.53772 1.4723123 3.9991453 0.2415623 -5.0473104 -9.379327 -4.9723945 -2.1808994 -9.6706705 2.4115453 -1.1446329 -4.445335 -0.74900264 1.5439281 -4.0676455 -7.9199657 4.131597 1.9319316 -5.4585857 4.288288 1.8534288 7.627987 4.0507574 -4.431459 -0.43615922 1.5203307 -7.3177433 -1.8731335 -2.7813177 2.6206381 -3.0722394 -4.2704554 3.815785 -1.4394586 3.4416099 -0.9062072 2.4469602 -2.2611837 -2.7422616 7.6046386 8.218689 2.446392 0.36597365 3.9510686 -0.6662668 -1.8369392 -10.174128 -4.747872 -0.6286892 5.052262 3.151658 -6.748958 -10.390902 -0.22276384 10.2637825 4.2872257 2.4540493 -4.1261106 17.278673 3.4219465 -4.0027103 -14.09129 4.996267 -4.766694 3.4716141 8.103041	Samaderine E is a quassinoid isolated from Quassia indica and Samadera indica and has been shown to exhibit antimalarial and cytotoxic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a secondary alcohol, a quassinoid, an organic heteropentacyclic compound, a delta-lactone, an enone, a cyclic ether, a tetrol, a tertiary alcohol and a secondary alpha-hydroxy ketone.
6474295	-0.4324738 3.7130983 -0.7172584 -4.639969 0.56913465 -8.484925 -5.450205 2.4372258 -4.2816286 2.4062443 8.562347 -6.275668 3.7453322 6.331491 6.129848 -1.0488901 4.1189847 0.7193065 -9.209535 4.877094 -3.2044764 -4.48514 1.5551003 -7.0436287 0.8112333 -1.2846688 2.1133504 7.882029 -2.7989314 -3.095326 -1.7305051 -2.175414 2.3371258 2.777001 1.2098716 4.0046225 4.011391 1.8367327 1.0483648 0.0035210587 -2.4743085 1.2655315 0.8566321 -5.216925 0.05905217 -1.1295723 6.4320755 -3.3977883 0.15447438 4.457356 6.615544 1.2725421 0.9044519 2.279142 -2.9430513 0.85318273 -6.20348 -2.4383469 -1.8555075 -0.6312684 -1.8368464 -0.91223264 -0.4432804 1.615284 -0.76005024 0.8537268 -0.11564325 0.5847929 -0.9236877 2.0442908 3.4192724 1.2135845 -2.9661906 0.6285409 -3.2473218 -4.0571785 -6.6507897 7.6938953 6.444758 7.294649 2.015282 -3.3598456 -0.09938852 0.4081293 -0.48226562 -2.2626038 -1.5704783 -3.532838 7.7125187 -2.0232694 -0.8146372 -6.0003815 0.52193004 1.4410136 0.9527445 0.33912137 0.8543284 -0.015235163 -7.8485003 0.10869878 1.0252887 -5.2310505 -5.5489883 -2.0084963 2.4737961 1.5526451 -0.7336783 -4.3180156 2.5335999 -2.068412 -2.2337587 -3.32631 -4.0995283 -2.1410317 5.537929 -3.7842956 1.9401305 1.4746256 0.75721824 6.395276 3.0583804 -1.4149413 -2.9306366 -2.4544826 7.684456 -6.545461 3.4079025 5.547331 -2.3820646 0.66010773 2.8439894 -0.4400377 -8.097988 -0.8980113 6.708499 4.495972 -2.6879253 -5.8229055 3.2514231 5.7014937 -1.8161709 0.4836138 -1.2277324 3.688982 9.150747 -8.670214 -1.9410967 0.48913905 -4.791217 0.8976932 7.342848 -4.018802 -11.769132 2.9266403 -1.8976973 1.7896625 2.9537039 0.30152708 0.5489297 -7.6226087 -2.611175 0.28353873 0.0154367015 -2.7808912 6.795874 -1.6875588 9.402809 4.529061 -2.3883855 -4.7625966 -1.4177228 2.1701503 5.753929 -0.14964151 1.8750944 -1.7200308 4.5776315 -0.12090686 -4.9644194 1.5400885 6.302545 -2.4042435 -8.553806 -2.6057801 3.1649315 -1.1807909 -7.245294 1.7628006 -2.7881644 1.652465 6.0486794 -0.3140175 1.190048 -0.8953973 -5.0845838 0.16474651 6.5286274 -1.8979219 -0.25576606 -0.82855177 1.5228523 -7.491659 2.2854912 2.387417 -1.6873142 -1.9286431 0.7784523 -3.1581547 6.0380297 1.6139867 -0.6181255 6.365248 1.9521246 -0.9030675 4.556542 -0.153393 -2.0388393 1.356453 -0.26146382 -3.187284 2.132263 -4.1709843 -6.4542313 -1.2582412 -6.0920815 1.0699779 4.4541607 -0.92501205 0.5727873 -2.908761 4.0023503 8.787278 2.415294 -2.1367807 -3.4939852 -1.0497974 -3.7028441 -0.116388395 -0.6920016 -3.32506 -0.15333903 -3.367519 -2.855372 -0.23899469 1.2537025 -0.879531 0.18423426 -0.22282709 -3.0426455 3.0129366 1.5685521 7.0208626 1.6284404 0.11978461 -3.5440621 -1.4331744 3.4034808 -4.113028 0.5590128 -5.281048 -0.30336636 -5.2032557 -6.095832 1.4870026 -6.7911487 0.3807984 0.94631726 1.5213073 0.9935608 3.490858 2.1001785 -2.9110582 0.9904628 9.109311 4.7503595 -2.3616593 3.202161 6.3026376 1.5081301 -0.7478564 -7.822315 -3.5227582 -3.8363323 5.434574 3.877176 -3.0140061 4.6170754 -0.26803133 4.536011 1.7003015 0.962922 1.2087891 3.352927 -0.83516973 1.3403537 -3.7597492 2.8916159 -1.5988771 2.3451853 3.3528621	Pinocembrin chalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2', 4' and 6' respectively. It has a role as a plant metabolite and an antifungal agent. It derives from a trans-chalcone.
154417	2.331497 6.443402 0.0483241 -4.023479 -2.0475733 -7.003706 -7.2738285 1.6490229 -1.9517357 3.8385599 3.9556556 -3.7695432 -0.8707182 5.569367 -0.091483206 0.5234267 4.6721344 -0.19068502 -6.7191405 7.1809697 -4.7941694 -0.61024487 -3.7866027 -4.4602857 -3.7596736 -2.2646575 0.20729733 8.280365 -1.2668785 -3.6349525 0.22891004 -0.98020107 -0.7121774 2.9811263 5.1415443 0.21385872 0.9211774 2.9369576 -1.7502816 -0.13559419 -4.6202865 3.7517924 4.874463 0.88484657 -2.92988 -2.5733812 3.9032097 -0.6087126 -0.54633033 3.9951825 5.4266653 -2.4011428 2.2205477 -1.9800826 -0.65448976 -1.5638582 -0.84146434 -0.2304782 -5.2103724 -0.035657424 0.7649076 -2.4050722 -0.24965872 7.471761 -2.712666 2.3271418 -1.1226077 0.6093034 1.1159294 -0.062943466 -3.5389452 5.2921658 -2.711327 0.705421 -1.2391961 -2.153037 -5.2791514 7.8961596 2.49681 5.9470882 -2.6785057 -1.8013562 1.3744581 4.6191893 -0.4957508 -5.524568 4.8700485 -1.9901015 10.812768 -3.5478086 0.027236605 -4.46744 -1.74329 2.9116042 -1.9659442 3.3901 -1.7502128 -1.0608482 -4.350994 -1.9256759 -0.040229965 -3.601746 -6.1321535 -2.349067 3.7576962 1.6462158 -3.1270387 -4.7514052 -4.1659155 4.9023566 -1.9255964 -3.3252008 0.7104144 -1.5580906 7.1654983 -5.6974125 1.0659025 3.879103 3.9050772 3.0170417 0.42592832 0.33806786 -5.3546987 -1.0620036 5.926543 -7.854391 8.044593 5.2470913 -0.71474934 1.7371528 4.9585905 2.1727278 -8.634099 5.9273176 6.254882 1.641359 1.0322291 -1.5373758 2.2273474 3.9897025 -3.0821543 0.72933376 0.73984015 2.3493345 9.278963 -3.5943108 -2.80435 6.6636276 -4.4570007 3.1271238 5.1102104 -2.111058 -7.8294854 0.16657329 0.7627825 -0.5566453 4.5223913 3.4067788 4.7453666 -4.5996656 -7.027806 -2.0110765 -6.5362735 -2.254935 -3.418731 -4.3668165 12.605691 3.7456853 -4.6186657 -1.5890024 -0.6958944 -0.3596577 4.7835836 1.7023178 0.619409 -2.0129035 3.5111523 5.7666297 -4.6578774 -0.33521888 4.0978236 1.4398788 -3.7185633 1.042159 3.7220962 -1.2552836 -1.8860779 0.0834862 -0.018563867 1.9626262 7.385063 1.9894816 0.36999655 -3.141373 -1.8731068 0.41197062 3.1039429 1.0885744 -0.07394918 3.871617 3.4702902 -4.039042 3.196633 4.204576 4.572052 3.1202066 2.286309 -0.966436 3.013147 6.1806765 1.9308019 0.40680403 -2.6122782 1.3643744 0.999105 3.9040549 -1.3510375 -1.0473756 -1.0364093 -2.4974022 3.170883 -5.747674 -3.672082 -1.4220569 -5.9260054 -1.6290902 -1.0370203 -0.08734257 -0.72903246 2.1662724 2.2200286 3.3526835 2.5939775 -0.00240013 -0.20920032 2.1601913 1.5136819 1.8783829 -2.0372918 -1.4026415 -2.1887603 -5.473977 -2.4900649 0.31936285 -0.88472456 -1.8955797 0.2664633 0.75443614 -5.260445 -1.1648577 2.5287268 4.7876673 2.1169586 -2.1668003 -1.4690918 3.0628185 3.3065948 -6.629874 0.5071451 -0.8766229 -3.5390766 -0.2611844 -3.0116897 -0.59080327 -4.6690893 -2.8802435 -2.5333443 -0.25326326 3.5019112 2.5806947 0.58169717 -2.513319 -0.47744015 4.4590654 10.209455 -2.2116213 0.26274905 -3.0644119 -2.2131917 -3.2313132 -5.898626 -5.301564 -3.3702033 3.6353035 1.5071332 -4.8961406 -0.47910592 -2.6665103 3.471375 -0.24558964 1.8566993 -1.8204997 9.568955 -3.293833 0.6513995 -9.069413 -0.29808134 -0.8224605 0.8939915 4.4257565	(S)-atropine is an atropine with a 2S-configuration. It derives from a (S)-tropic acid. It is a conjugate base of a (S)-atropinium.
71464517	-0.98775035 4.756809 -0.94804716 -11.276209 -3.0616925 -11.983927 -0.15368304 3.110117 -4.715447 -0.21420358 3.9881935 -10.921024 -0.1691665 -1.7230393 -2.7231169 -4.810714 -1.9157763 -4.1118865 -10.039976 5.0595884 -10.365146 -7.2045655 -2.8999681 -7.721057 -5.457452 -0.3477812 6.1645613 6.7380075 -4.8267174 -8.913167 1.9072278 -5.91272 -2.6140022 8.526463 5.734927 6.114425 -1.4921886 4.3501263 -2.027061 11.364083 -2.3689113 -0.042102423 -3.1403766 -1.9473132 -13.594796 -1.99438 1.0099453 3.3347409 -1.5284724 8.94368 8.260519 3.8940604 0.5142601 5.7418604 5.715035 -0.32716984 6.8596053 2.3687887 -1.1363072 -5.167038 -0.5195 -7.8088655 10.179682 7.9877043 -8.85425 5.7972083 9.307441 6.0361605 -0.21946399 0.06820017 0.6210743 9.096379 -11.450806 -0.9973238 -5.6996536 -1.3207117 -6.873466 -0.6142051 2.6094146 10.136711 -10.123493 -2.9808385 -4.8582125 8.7290945 7.3896484 -7.147714 -1.2671893 5.1557174 8.91218 -0.08747092 -3.4634085 -0.2976879 -2.3219218 5.6330557 -1.4503487 5.2533665 0.685647 0.91409695 -6.859967 3.651814 3.3029222 0.90784365 -4.398005 -5.1167536 0.21521388 -5.0928135 -6.3637843 1.4431418 -3.309665 6.7178745 -7.6198773 -7.7766843 -8.812775 2.1583302 0.071982205 -2.044088 3.0793757 8.138799 2.0320826 7.7600474 3.2118077 -0.008327033 -4.8393936 0.48641363 3.378348 -9.248424 13.4887085 13.75018 -1.8432533 1.5122143 14.810435 0.15784892 -9.408638 8.631605 6.0727367 -3.8713572 -4.4499736 -0.34024525 16.064116 -0.67054206 -3.228286 -4.688466 -0.87686336 6.6685104 10.606034 -14.841353 -2.8003378 5.295613 -7.520108 -1.6100594 0.7267578 -3.1913676 -8.240286 6.445056 0.19000447 -2.4792604 6.0869064 5.3318973 8.183457 -4.6878457 -10.450282 0.982828 -3.9052594 -9.288197 1.1291113 -8.158109 13.863734 4.5589995 -5.3784575 -0.9791962 -4.436954 9.2745495 2.8850858 3.5741465 -2.5084846 -5.4762845 14.0256 13.430138 -14.378436 -17.471024 7.882519 -2.7206442 -5.692991 5.4648166 7.4598637 4.3695493 -4.921413 3.9797654 5.3611155 10.234196 9.628066 9.54062 3.8083358 -7.2866893 -1.1321877 -0.58127445 5.8410015 4.548431 2.7907743 -1.466824 -5.3448243 -3.4016738 1.9902158 8.096089 -2.4154367 -2.6771607 8.009826 3.2295098 7.278653 4.9443045 3.3166866 -2.0915284 -0.6804733 -1.4793535 2.0801332 4.503784 -8.393931 -0.3356884 4.7858853 1.2353504 -0.6284829 3.7040153 -6.076334 4.156354 -12.600913 1.7205095 -3.6165125 5.6488705 -9.159424 7.7427826 2.2216933 4.259613 -10.301905 -4.4826603 6.028108 2.236616 5.766607 -0.5481066 -3.0839505 0.051416382 1.9215608 4.6334186 1.1425666 -1.8829347 4.9004626 -4.1190133 -2.311614 -1.091957 -7.0636473 0.92345977 9.611948 4.5482755 -2.091242 5.0849 -4.7591133 -0.58168924 8.834888 -1.1706105 3.2661536 1.6432639 3.0561676 -6.6488895 -2.5785694 0.4127612 2.4529445 3.4558117 4.943842 4.438981 7.1540914 -4.5940585 -0.9556494 -2.5415657 1.6958151 6.01802 9.252788 -2.8751032 0.15332866 2.588513 -3.6483665 -2.8796327 -9.293632 2.897758 -0.24903765 5.5303187 9.539507 0.41620845 -0.38748857 2.373649 4.329355 -1.8951353 13.945898 -1.2938483 7.386865 -8.706771 -5.167721 -10.278206 -0.67902267 0.5346164 4.9450927 3.5989163	Ala-Leu-Leu-Asp is a tetrapeptide composed of L-alanine, two L-leucine units, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-aspartic acid.
7012	-0.74053437 3.5730925 -0.6420489 -2.0526466 -0.5419081 -4.41369 -3.6939354 0.92796475 -4.1835213 1.3586979 3.040218 -3.4676113 0.6100758 1.5314896 0.77982074 -0.9806765 -0.07191746 0.09006721 -3.9954164 2.632339 -2.996286 -0.8631045 0.5405316 -3.7414916 -0.45936295 -0.65682566 -0.575359 2.8942378 -1.214676 -3.4363723 -1.015481 -2.3731434 0.040204465 1.7971325 0.44112915 2.583226 0.739104 2.0678985 -0.2335955 2.1784382 -2.905601 1.6041868 1.5903143 -1.0046169 -2.9085298 -1.431903 2.51529 -0.4109361 -0.9543409 2.2595692 3.785852 1.066708 0.33016697 0.87469333 -1.074974 -0.7931685 -0.47159538 -1.3364245 -2.361269 -0.08058368 -1.0677243 -1.515557 0.8710732 3.469416 -0.7260566 2.3114092 -0.124249205 -0.29524457 -0.4043859 1.167137 -0.678347 3.1687376 -1.8827481 0.27990776 -1.1024466 -0.64223087 -1.8039911 3.128531 0.8579056 3.3365135 0.12718958 -1.0595505 0.72686297 1.7449913 -0.7731466 -2.628865 1.0543139 -1.016258 4.4664884 0.36779365 0.2127656 -3.247497 -0.5832288 1.8095236 0.2385908 1.88385 -0.73707163 0.08777858 -4.0244603 -0.6875202 -0.76995146 -0.94851965 -2.6703928 -2.1681998 0.6987903 0.4261667 -0.9830138 -1.3003117 -0.5352441 0.8652221 -0.51380014 -3.8566122 -3.1916912 -1.4244107 2.1008487 -1.6490728 2.2232502 2.5902467 0.43321633 2.5083666 0.0497193 0.17129014 -3.0046942 -0.787642 3.7457252 -3.1795022 2.5924046 4.1435833 0.54191655 -0.67044437 3.8892474 0.69771165 -4.437809 2.0582814 2.7729387 1.0884976 -1.7821407 -2.4537892 1.814964 0.45621058 -1.9049602 0.48664385 -0.3782394 1.8939993 6.5974517 -4.1714463 -0.6333116 0.8756594 -1.9510273 1.8426152 3.3417547 -3.3441687 -6.2933226 1.3586178 0.4056545 0.07144017 2.3775568 0.4257421 1.6014007 -3.679738 -1.8513372 -0.43474963 -1.7212754 -2.3183987 0.8821545 -1.5205255 6.7277956 2.4043026 -2.261113 -1.2754183 -0.6257909 0.3219698 2.6483657 1.0578619 0.82778156 -1.8774521 4.1946535 1.5 -4.6916895 -3.1205115 4.110388 -0.42823908 -3.760349 0.5503219 2.7747326 1.3598883 -4.04178 1.3665919 -0.0899374 0.8263308 3.6094468 0.53750205 0.107420504 -2.312135 -1.985545 -1.3339192 3.0998964 1.2059617 -0.46066734 -0.24789184 -0.4313514 -3.7072334 1.2148851 2.5678985 0.66899514 -0.26556885 1.6527584 -0.8643048 3.354577 2.5241528 0.29577994 2.3034923 0.64918596 0.585167 2.873554 0.7315372 -3.0291345 0.42050287 0.94824094 -1.8705614 0.55558586 -2.478273 -3.1633093 -0.46229523 -6.001825 0.83487695 1.285296 0.72032136 -1.2760277 0.47821704 1.6540114 4.3907413 0.2431018 -1.0684004 -0.08211487 0.2929564 -0.52437013 0.07204944 -0.7886354 -0.8143816 -0.68359685 -1.4111763 -0.7067559 0.29348326 -0.3549787 -2.1291249 0.6832263 -0.77922153 -3.8219738 0.9217347 1.7451183 3.5116992 0.5636743 -0.65566397 -1.9721656 -0.03172175 2.2072933 -1.4496925 0.020136096 -1.7939048 -0.73818195 -1.3108613 -2.296608 0.19219294 -1.7801124 -0.6797378 -0.4770429 -0.028532878 1.7006272 1.0060738 1.0960006 -1.8909134 0.57513404 3.607645 5.108481 -1.617354 0.6052019 1.3357517 -0.00039711595 -1.0815703 -4.046057 -3.114599 -1.4521012 3.694471 2.6946683 -0.39406818 2.7182844 -0.7659485 2.238364 -0.24823245 3.0660875 0.33317772 3.5394146 -2.617737 0.16883159 -3.2569346 0.036204726 -0.08220004 0.67841744 2.6435795	2-phenylbutyric acid is a monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from a butyric acid.
7419	-1.0654924 2.9511654 -1.9251988 -1.1301775 0.6439015 -4.8249936 -3.2452486 2.2105923 -1.3593471 1.6396191 1.6409849 -3.3584728 0.022154197 1.9457179 1.9863486 -0.9182349 1.5805545 -0.1322017 -4.6622314 2.3439848 -2.0042067 -1.9624197 -0.21021034 -3.0858734 0.73140174 -0.30973735 -1.0345922 2.4260614 -1.3323421 -3.2924461 -0.8200983 -0.7984758 1.9215189 2.782266 0.10653366 3.026155 0.91866595 1.395302 0.76274186 0.4669983 -1.9373512 2.429605 0.8677663 -1.9600658 -1.6450869 -0.65046215 3.0254896 -1.1767529 -1.0847044 1.926929 3.2742212 -0.17722718 1.224454 1.3891579 -0.6513967 -0.49599537 -2.0149875 -2.9252167 -1.6363469 -0.9697079 0.62120533 -1.0486478 0.40696925 0.4962706 -1.9075024 1.3729612 0.21250722 0.779439 -1.0373232 1.9715616 1.4366848 1.3089565 -1.9075602 -0.18682212 -1.4177074 -1.0750769 -2.5655584 2.2037795 2.855108 3.607848 1.102849 -2.6026607 0.19497712 0.5761524 -0.56161296 -1.0624837 -0.19534631 -0.18354961 2.6286042 -0.4233557 -0.9348382 -2.7477543 -0.18781486 1.321791 0.5359303 0.082286775 0.7662333 -1.4226866 -3.8520243 -0.6775418 -1.3419108 -1.6001949 -2.3164487 -0.7556846 1.4368764 0.094524324 0.29044235 -2.0247362 0.8837719 0.37244225 -1.2441007 -1.7626505 -1.9065624 -1.2278444 3.4824202 -1.3020296 2.795781 1.156394 0.52567214 3.032479 0.74199927 -1.4604155 -2.4996834 -0.8851875 3.1108837 -1.5281583 2.9565752 2.7313251 -0.4001776 0.76820624 2.5513105 1.6036618 -3.6388478 1.2125777 3.0029151 1.335719 -1.5235468 -1.6680945 1.8707129 2.6036165 -0.5775873 -0.50043917 -0.2200628 1.1520348 5.00533 -3.2261667 -1.2242095 1.5539117 -3.235454 1.4535322 4.3992553 -2.7297437 -4.8877482 0.4708049 -0.5281794 0.8110744 2.9786124 -0.07428463 1.1269562 -3.5430553 -0.64779407 -1.482343 -1.3086114 -1.1519436 2.7319484 -2.4665728 5.50006 1.9034194 -1.9026275 -1.7783004 0.15758568 -1.3200672 3.5830305 -0.25915104 1.8123701 -1.0004346 2.9544845 0.7556582 -1.573526 -0.28096956 3.302768 -1.0018159 -2.9524782 -1.4600016 2.3066778 0.90674174 -3.3578088 0.5566353 0.22424985 0.3409667 4.3357363 -1.2157475 0.19806913 -0.22275499 -3.610894 -0.75254565 2.0763137 -0.17994359 -0.27725002 -1.5593736 -1.1920395 -4.1678886 0.43645865 1.8230404 -0.07878007 0.6460676 1.9095615 -1.7661949 3.6632433 1.9709293 -0.8505008 4.2955933 0.77895445 0.79267716 3.1291268 0.5622947 -1.4302022 1.5812321 0.66303694 -2.072654 0.89063466 -3.6262827 -4.3102155 -0.3136425 -3.5911598 0.13516098 1.6490543 -0.6277164 0.47781903 -1.6090195 1.2256451 5.2708654 -0.058567822 -0.98211175 -1.2097049 0.7215685 -0.54502237 -0.17587419 0.8033754 -0.95883065 0.33035052 -1.7725167 -1.6177006 1.4071332 -1.5240282 -2.8553238 2.2088513 -0.033835776 -1.7916547 1.0489123 2.1168456 2.887906 1.476884 0.10969311 -1.712219 0.8691999 1.8868943 -2.0783446 0.70812154 -3.3926833 -0.7524388 -1.4508798 -2.6621 1.7110952 -2.6927834 -1.1677357 -0.004929617 0.98267597 0.08333578 1.7826247 0.26293066 0.42984986 1.2883828 3.8340158 4.4489408 -2.1594057 1.4236438 1.9105704 -0.42982703 0.09437451 -2.522848 -2.6902976 -0.20071942 2.6972387 1.3094883 -2.4130557 2.2195408 -0.043200776 1.010566 -0.9986802 1.9857973 -0.26182482 2.5915816 -1.4455317 0.3859589 -2.6761234 1.1976898 -0.19606605 0.75887746 2.3431563	3-aminobenzoic acid is an aminobenzoic acid carrying an amino group at position 3. It derives from a benzoic acid. It is a conjugate acid of a 3-aminobenzoate.
25244990	2.382898 4.1151958 2.271991 -1.2703742 0.18707395 -5.5140576 -0.7566658 2.8159304 -0.92003524 4.2412252 3.825007 -3.776457 -0.1243913 -0.11220014 0.16948651 -2.7797334 1.4241716 -0.6270004 -5.4666233 2.8541205 -4.7446775 -5.2536497 -4.501253 -4.601874 -3.8277109 3.5829628 1.150397 5.0333853 -3.6459062 -4.9812994 -3.39894 -2.3016672 0.20703681 4.2836576 3.7124934 2.9029362 -1.6169045 5.287131 -0.18548727 4.7851315 -2.7512653 0.16667621 0.5539761 -0.09747666 -4.496733 1.7483383 2.6355052 -0.73804057 -2.3951218 0.0051403195 5.713832 -0.8754408 3.1727068 3.352402 5.2358975 -1.5034789 0.74546343 -1.1473395 -2.3525007 -1.953476 0.39457053 -4.0588884 1.6185637 4.220324 -1.1005789 0.9190144 1.0661154 0.5481742 1.2146467 -0.03467676 1.2914755 3.2609303 -5.034798 0.30483153 -0.7606689 -1.1902434 -4.813082 -0.9206767 0.2335333 0.6852984 -2.5851274 -3.2746532 -1.7429632 0.9458263 0.4115182 -1.485405 1.6434568 3.0442166 2.5347393 -0.05587913 -1.4673799 2.6563745 2.1321325 1.9539261 -2.4952664 1.0598973 4.0305266 -2.0542665 1.289135 0.24662799 2.6334896 2.418183 -1.8970561 -1.4563577 -3.8794343 -1.9663541 -0.5025601 -1.5093216 2.2319138 5.6093802 -2.6657324 -1.83781 -4.092904 0.77960956 2.1374416 0.27067623 0.8598961 -0.42960846 2.6404696 2.1225576 3.2661853 0.5875905 -5.3156734 -0.5518111 1.2717799 -4.2652464 6.403686 4.1170845 0.47308898 3.5704083 4.0263753 0.4177529 -4.013836 4.4193945 3.1097558 0.6248926 2.8970704 0.8248297 7.159133 2.4553146 0.090279 -0.36822635 -1.3422096 4.581146 6.4243956 -5.659592 -0.2081463 6.0150146 -2.4925282 1.766527 1.1738241 1.3132123 -4.571506 -2.0667868 0.12523364 1.2273833 3.4447613 4.714896 5.5528865 -1.6499768 -6.692015 2.8594291 -3.0201092 -3.7164297 1.7266456 -3.6186008 4.434584 3.486701 -6.040104 1.5901284 1.3483181 3.6947653 1.8444457 -0.10072476 -0.26175508 -2.0557916 6.8861523 4.3376527 0.75906765 -4.600111 1.6182363 0.20233335 -2.5054882 -0.64865625 1.9610385 0.5839845 -2.1684034 -0.5089347 1.3468899 1.8308879 3.199582 5.287355 1.6870826 -1.729434 -3.555178 0.70053107 1.9116958 0.82371354 -0.99807537 -1.6872418 -6.40396 -2.9620893 2.550832 4.6599355 -0.4045835 0.03563015 1.3171767 2.2998729 3.9631746 3.6889265 -0.84822416 -0.1860171 0.7165666 -1.0854728 1.9519753 -0.003119558 -3.3099055 0.4090764 5.2446566 0.42096362 -1.5856329 2.0260928 -3.0025456 2.2930264 -6.1943216 -0.81575495 0.22844362 0.5734493 -2.3587186 0.5662946 1.071478 3.3859708 -3.3613667 -2.1252387 0.54673976 0.43251985 4.4516983 -2.686714 -0.26939526 -0.7337091 2.4173915 1.5200334 1.1544994 -2.1038508 2.5378451 -2.7112002 1.3376354 0.28700155 -0.23562966 0.3636683 3.2040687 0.22311142 -0.39087284 -0.17028053 -0.53204405 0.4216301 2.4499512 -4.2550335 -0.7928433 -1.7898524 2.0750725 -3.119286 -1.5017514 -3.075719 2.0650291 0.27918202 1.8109516 -0.9677432 3.3076372 -2.743526 -0.93290997 1.6999438 5.422113 1.1731642 5.086151 1.6641679 -0.23477262 -5.1303644 -0.9023121 -0.6094686 0.5335938 -2.1846275 -3.1598573 -0.80055106 2.6377404 -1.1967453 1.9087632 -0.41515073 1.5217168 0.19532774 6.8622875 1.2624506 1.6909264 -2.0189672 1.3041743 -1.835662 -1.1972989 2.2046375 3.7677865 2.5579557	5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-) is dianion of 5-(methylsulfanyl)-2,3-dioxopentyl phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate.
8158	0.87262887 1.6087518 0.05139044 -2.6328235 0.4970672 -1.9245532 -0.9712591 2.4419284 -2.6316645 1.4513923 1.9959816 -4.042554 0.6019765 -1.2450323 -0.935121 -2.2694252 0.13878447 1.4183645 -4.005025 0.11382213 -2.182015 -2.0048223 0.3450681 -5.357734 -0.6177997 2.5588918 0.27340704 3.0684757 -2.6150408 -3.161895 -0.19415952 -2.1006024 0.2165934 3.3976479 2.1257348 2.8367307 -1.8742783 5.7996416 -0.27939612 3.868414 -1.6401204 -2.5649297 0.124474406 -1.0958598 -4.6262183 0.23014128 -0.82436955 1.2783026 -0.057373095 2.7839758 2.5779154 1.5996622 2.2281783 3.3417869 1.4631337 -2.1852808 0.9406407 -1.0646888 0.36242273 -1.4960527 -0.42137647 -4.785877 1.0792079 5.4549994 1.6656917 0.37402588 -0.018966086 -0.6214006 1.5408314 -0.5710519 0.42792296 -0.3158005 -2.330146 1.7856649 -0.7551374 -0.62800914 -0.52240896 2.137538 0.52674073 0.48513934 -2.3516018 -1.5368378 -0.06033297 3.363369 1.0027239 -0.5447103 0.52516216 1.4708649 4.390868 -2.3314402 0.8078177 3.0746915 2.0157447 0.21477726 0.5437341 -0.008922458 0.72679424 -0.4057076 1.9462171 2.2136612 1.7629406 1.2514014 -2.3835235 -0.59268963 -3.5871243 2.464082 0.1883545 0.5101347 0.86448634 3.6445575 -1.7593979 2.0394273 -3.4455645 -1.210496 -0.10831535 -0.423304 0.2679243 2.199802 2.011688 3.7658522 4.006466 1.518659 -2.7556965 -0.7553717 1.1258296 -4.983475 2.8620331 3.9479606 0.4659727 2.2403934 4.582779 -2.3750403 -2.279661 1.7544765 2.9320478 -0.5408413 1.7668774 1.462168 6.6932254 0.33464152 -2.7561743 0.6023774 -0.24333449 2.3744454 4.680609 -6.5206237 -2.7395172 4.1437793 -3.0619974 1.3563377 0.9855264 -0.38198298 -3.7602508 1.3843898 -1.847353 1.2097237 3.1961458 4.361968 6.238874 -0.5583576 -5.174174 0.90364033 -2.4065862 -3.0148854 2.7646914 -0.48383874 3.4893377 3.9144166 -2.5026298 2.8237808 1.9596503 3.7263732 0.063899934 0.9749073 -1.1299227 -0.010085478 6.0459557 2.725787 -4.750491 -5.1150255 1.0801345 -0.08385004 -2.590586 1.1913728 3.7302787 2.0282443 -1.7146297 0.32237083 1.763909 3.660541 1.7861283 5.149586 -0.75224644 -0.4110528 -0.5671817 0.5750357 1.32009 3.0471683 2.3001497 0.2382249 -3.2536123 -0.3402532 1.180945 2.425062 -0.34370217 -2.8547194 0.7839145 0.33409142 0.38632786 1.0263864 -1.5498068 0.22632234 2.2034235 -3.9711657 1.7827348 -0.80524504 -3.6405227 -1.6578718 3.7140903 -1.3162458 -1.6916281 2.8751392 -2.9224703 2.919743 -7.3439584 0.9940446 -1.9033003 1.0724194 -3.0185008 2.3772883 0.2152574 0.6130519 -2.6381586 -2.2110186 0.22164823 0.8247504 4.6032267 0.23847644 -2.108668 0.26412016 -0.4183322 -0.87577564 1.0105736 -0.16396368 1.2554188 -0.06016542 1.5589826 -0.81559354 -2.2703466 2.1143756 3.1892104 -0.46293855 -1.4472375 0.7754189 0.59366894 -1.2772272 3.1566849 -2.5265884 -2.8347218 -2.4491506 0.97254026 -2.8788347 -0.8479143 -1.7651974 1.6801176 0.4152506 0.71685225 -3.2825959 3.1616833 -1.4642816 -2.108957 -1.4052422 1.8414075 1.8069309 0.18289194 3.7602172 -2.0630698 -1.4161767 1.9809172 -1.8092828 -2.9337246 -0.03136867 -0.16389838 -1.149722 3.3933713 1.11413 0.8860435 -0.5691102 2.9822078 1.9516857 4.5566406 0.43644255 3.061021 -0.5584043 0.9748184 -3.8640418 2.0198345 -0.31078437 2.5517185 2.756431	Nonanoic acid is a C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. It has a role as an antifeedant, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a nonanoate. It derives from a hydride of a nonane.
439714	-2.494294 2.5820813 -3.431924 0.8329918 -1.0594167 -2.1365266 -0.08770539 0.52099967 0.0017153919 0.22637899 -0.7001464 -2.6121855 0.69618 -0.92202294 -1.6538484 -1.1158898 0.69375783 0.6547453 -4.1456137 1.3159181 -2.0863059 -2.6688583 -0.477037 -1.9885764 -1.1464099 0.62432367 0.2713424 0.90858054 -1.3559444 -2.8220356 -1.4570625 -1.7501495 2.2265458 4.470446 2.2017293 1.667111 -2.1853638 -0.2689018 0.36731103 1.4119989 0.41330925 1.0645988 -1.4884233 -1.1965659 -3.4756424 -1.3120743 -0.2423182 2.640741 -0.9437627 1.2018387 1.9347347 -0.40948945 1.092411 2.4669995 0.25580883 -0.52717394 0.33140504 -1.0855452 -0.883312 -1.0812306 0.19400181 1.4818627 1.1792055 0.46587756 -3.1516016 1.6250982 2.7313538 3.9590871 -0.7248836 -0.2910468 0.7609015 2.934569 -3.7744923 -2.4767976 -0.0630258 -2.6045601 -3.3089337 1.9723116 2.6996279 4.8265967 -0.97403795 -3.6853619 -0.77274317 4.395079 0.9325125 -0.6154709 0.36358833 0.83153874 2.5200908 -1.4796188 -1.5982966 0.11919102 -0.57879704 2.8167331 -2.9403908 1.8851116 1.2034588 -1.1639981 -1.7127739 -1.0030982 0.29926014 -1.0478008 -3.603475 -0.83358306 4.288288 -1.7821066 1.1702836 -1.5472571 -1.2278825 4.1425724 -1.9642435 -2.2556357 -2.862361 0.3977369 2.9542267 -0.3487317 2.4088824 -0.20181713 1.4704846 2.6101487 0.95791334 -1.7146267 -4.5746894 -1.9171647 3.044281 -3.5198414 6.08096 1.5167689 1.0516914 3.5636463 3.8123717 -2.0109932 -3.0354865 3.1376374 5.0393963 -0.1524398 1.2459829 -0.38834095 3.7004447 3.530025 0.5913353 -2.4327805 -0.18125391 3.1175194 4.578426 -0.12796392 -1.89029 4.199027 -2.1813245 -1.2433083 1.4837388 0.7348104 -5.743223 -0.09767029 0.19436333 -1.7713228 5.4709625 0.6806723 1.5828527 -3.4855165 -2.3573308 0.30037284 -4.829347 -0.01691071 2.0897334 -3.1362474 5.503724 2.980945 -3.566347 -2.7639244 -2.1012316 1.426581 3.2329686 -1.2434181 0.8410096 -2.2299986 2.2671165 3.4377382 -0.18390901 0.6557771 -0.19582322 -1.3694408 -1.8612546 -1.4616603 1.7902455 -2.1824844 -1.7140828 2.0245829 3.12425 -0.47344762 4.8452406 2.859064 1.6055036 -0.7214114 -2.2563622 1.3805916 3.145172 0.3383481 0.083259374 -0.3035233 -2.230932 -4.039584 1.7379954 4.019602 -0.1550728 0.63122046 1.6556542 -1.3670833 1.1632746 1.1822222 2.059937 2.2514637 1.8881027 -0.16277252 3.8300762 0.979715 -1.0255581 0.13587093 -0.7579288 0.7190694 2.1372914 -3.6076214 -2.0139341 -0.10683422 -4.7524624 -1.7635149 0.08738212 -2.3245823 -1.7627282 -0.19684051 -0.91999495 2.201076 -0.28377014 -0.34123936 -0.085774526 0.44681928 2.3373783 -0.50811905 1.3978212 -1.1312876 1.838609 -1.953097 -1.9346219 0.00736475 -0.8111593 -2.994717 1.8594675 -0.015489437 -0.29650503 0.1562028 4.928864 0.7001571 -1.8624101 2.1838684 -1.4993445 3.0821848 2.6516192 -3.088094 0.4666901 -1.732793 -0.16448231 -3.042508 -3.5042558 0.32052812 -1.3407959 -0.42381865 0.8361087 2.4690967 2.570826 0.014684573 -0.1590147 -0.4915849 0.4864679 2.3117735 1.1002542 -1.1210409 1.1818229 0.7339275 -0.09107363 -2.1559005 -3.505907 -2.3622415 -0.8431002 1.2732553 3.4044185 -2.4339874 -1.3156478 1.7498741 2.40494 -1.1360724 1.4434133 -3.1199594 3.4878774 -1.1523125 1.3277005 -2.4088826 2.405454 -0.77957594 0.36565536 1.6573316	(S)-(+)-allantoin is an optically active form of allantoin having (S)-(+)-configuration. It has a role as a mouse metabolite. It is an enantiomer of a (R)-(-)-allantoin.
363218	-4.0876184 3.346161 -5.217336 -4.11292 -1.0476772 -11.203259 -9.504211 6.305638 4.047764 0.88555807 13.942169 -16.258467 -0.26627246 24.687613 14.043247 -2.4324567 14.2698345 -0.51149386 -24.1232 8.165024 -6.290419 -12.041002 2.3547037 -8.242252 6.182713 -1.3935573 -1.0596949 14.779672 -6.218647 -4.750376 -2.0562835 -1.9652562 9.493069 7.7761436 2.2794092 7.3305073 0.7886547 4.3584175 4.5053062 -3.6234171 -0.34297633 0.77332896 -4.5221505 -15.275373 6.404113 -0.73100674 16.097816 -7.430818 5.7303524 14.913475 10.239782 -2.0569441 5.0343323 9.88175 -2.6749864 4.4581976 -13.124971 -9.081406 -6.255952 -3.2571445 -4.324967 -5.306418 -3.5762203 0.8321897 -3.7496514 -2.507776 2.475203 9.517185 -3.2612283 8.810759 8.484322 -5.6769857 -2.1667519 -0.927577 -5.9809327 -9.236162 -12.603049 19.728754 17.18362 16.195072 1.2014116 -8.748472 0.18397826 1.4281366 1.547131 -0.7503325 -2.0532484 -4.7446675 15.561557 -7.837275 -2.6653438 -9.655116 -1.76581 -0.6961126 4.359108 3.3343499 3.2930253 3.1649332 -8.872795 1.3317817 -1.3059634 -16.27199 -14.759138 -1.2094781 10.060768 1.1023655 0.36593908 -6.6949763 4.6619854 -6.8860598 -9.485769 -0.16915539 -3.085337 -0.37390065 14.374276 -7.6794844 0.71062756 -5.434608 6.501394 15.505034 9.969361 1.3538868 -10.399975 -7.0856934 13.618382 -10.732224 9.344585 8.053734 -10.814189 4.58791 4.75468 3.8970504 -14.441824 -0.10621117 20.413021 11.021802 -3.738504 -7.5004168 7.265514 18.916502 -7.786218 -8.216981 -5.2264924 11.178731 17.349745 -8.8459835 -2.1056263 0.48089465 -12.071497 -1.5691227 14.637199 -4.840393 -29.04927 5.072908 -7.929031 4.13951 11.6483755 3.576754 -3.8282638 -13.908365 -4.7943935 2.8366654 -2.9427154 -7.126743 18.351913 -7.8629684 18.42859 8.543213 -4.398753 -9.159621 -2.0859056 5.3496385 11.116551 -5.1817746 1.2273067 -0.005365342 7.39953 2.155823 -4.520253 8.168319 8.033749 -4.945621 -16.137873 -6.6702247 4.9756255 -6.7860155 -11.350208 8.552132 0.6150223 4.001263 8.699212 -0.6396081 -0.0069122165 2.4974833 -13.590146 -1.7635429 4.79939 -5.980048 -4.699095 -4.591112 2.981365 -14.903116 2.343285 5.5435877 -4.761115 0.092900634 -1.2760432 -5.668602 8.567392 2.9013643 -4.4367537 12.524817 -1.435473 0.37878 5.781586 1.6842165 -0.62026507 10.357779 -4.360599 -6.4409237 1.2077498 -15.074385 -8.106653 -4.378 -8.770688 -5.022028 14.494639 -7.380799 5.409292 -11.95831 9.292888 16.888988 5.481289 -3.7146988 -8.165481 -1.5034425 -2.597521 1.9118326 0.80892575 -6.1024933 1.9439484 -12.802935 -11.154156 -0.65615267 4.972066 -3.0101805 7.3605795 1.0296016 -4.24076 1.5325774 3.1603112 10.379006 7.106275 0.72640246 -6.940919 -2.2408686 4.966952 -10.738035 4.75503 -13.399536 2.6149096 -10.7366905 -9.405914 9.487722 -14.244535 2.7620628 -1.1060996 0.25515825 2.0083623 10.763177 10.155711 -5.9749064 -0.9509821 21.45245 15.572417 -3.7665894 9.755399 10.264393 5.1290927 -3.9598818 -17.852266 -12.019606 -9.35688 10.856868 11.697205 -11.205019 4.5330276 1.1247844 14.961665 4.015995 -0.36962563 1.1355262 12.849324 -3.4503393 3.8760734 -6.6224384 5.281046 -3.6470222 4.3049574 5.9711394	Ustilaginoidin A is a binaphthopyran resulting from the formal oxidative coupling at position 9 of two molecules of 5,6,8-trihydroxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one. It has a role as an Aspergillus metabolite. It is a benzochromenone, a member of phenols, a naphtho-gamma-pyrone and a binaphthopyran. It is a conjugate acid of an ustilaginoidin A(2-).
69828	1.5582888 1.2407793 -0.8598176 -0.00298132 -0.024051841 -0.94527656 -1.9092703 -0.29445398 -0.52837515 0.95820886 0.44699413 -1.2096778 -1.0083183 0.97674984 -0.63883287 0.54887587 1.242411 -0.31943375 -1.649745 1.6027931 -1.3506297 -0.56546676 -1.4080347 -0.23162769 -1.2698555 0.6977813 -0.5192609 2.1094778 -0.07840115 -0.43245968 0.5473022 0.97633505 0.19786072 1.5106412 2.2019572 -0.7986412 -1.0343282 0.4720783 -0.45647377 -0.0009015538 -1.7786186 0.6495725 1.7970872 1.0459635 -0.49134317 -0.23882723 0.34417802 -0.28074124 -0.8722626 0.84085697 0.49218008 -0.43096405 0.14113906 -0.52535546 -0.16838932 1.0439296 0.06874456 0.9485912 -0.9682627 -0.73494875 0.77497756 -0.85238254 0.4428662 1.580494 -0.78400517 -0.028302532 0.049618237 0.84117293 -0.12648322 -0.03756386 -0.4575617 1.0493215 -0.89219004 -0.63297236 0.49935785 -1.2919325 0.13258897 2.0219972 0.9240078 0.93979955 -1.1352787 -0.88593197 -0.4091506 1.6372391 0.885059 -1.6917329 0.83527404 -0.75979483 2.327292 -1.2274818 0.53749925 -0.7821139 -1.305661 0.51580596 -0.90817463 0.6353058 -0.8234403 -0.75184655 -0.5377539 0.068017736 0.9691601 -0.84808344 -1.5739654 0.4906817 1.8323232 0.023295354 -0.5796447 -0.5220636 -1.3023149 1.3721126 -0.99770945 0.344386 1.1272717 0.2529219 2.2449706 -1.7564765 0.47498327 0.22480193 1.1072364 1.2662961 -0.100264445 -0.15079257 -1.5562019 0.15933716 0.589566 -1.173846 2.1085963 0.6576155 -1.0418885 0.875899 1.2859454 0.30144635 -1.6648835 1.1163954 2.057031 -0.22397648 1.4389312 0.5831452 0.6702706 0.6081844 -0.15163365 -0.29371488 0.31676424 0.5376138 0.2739814 0.47456947 -1.493849 2.6126637 -0.85457367 0.49098796 0.24995197 0.308706 0.27593017 0.1306506 0.14576384 0.16260415 1.7343136 0.57276297 0.7790986 -0.5786336 -1.2801273 -0.87355554 -1.6781644 -0.18505329 -1.3497295 -1.4891454 2.3574672 0.08664307 0.2959043 -0.8151423 -0.6745652 -0.29333496 0.89121103 -0.6390336 -0.14741129 0.07756625 -0.48369306 0.8061546 -0.26148486 0.124653324 -0.5016344 0.8053091 -0.59551793 -0.5886457 1.1600612 0.056991074 1.2108195 -1.399596 0.9897752 0.20323384 1.3220677 0.78481185 0.903373 -0.5890309 -0.6133298 1.1346694 0.051484402 -0.13051203 0.38481367 0.5332278 0.5695061 -0.6343522 0.88757396 0.6932683 1.391834 1.1593108 0.07615959 0.18185675 -0.12723106 1.2840508 -0.026274778 0.19689919 -0.506919 0.08400419 0.518199 0.9962908 0.55112535 -0.97155136 -1.0163146 -0.006178857 1.0947412 -1.5367751 -0.13067019 0.3336931 0.31640995 -1.3210366 -1.4139234 -1.3498333 -0.5009851 1.0271573 -1.0944499 -0.54298985 0.9858744 0.6936909 0.1654608 1.1457996 0.67556417 0.56397164 0.68543994 -0.5095101 -1.0193493 -1.403471 -0.5709983 0.96359557 -1.2457097 -0.24052742 -0.005066987 0.6096483 -0.28150302 -0.5983282 0.43798918 -0.041497204 0.3686233 1.5032754 -0.11136092 1.8314338 0.75623304 -1.6907759 0.37351263 0.053966433 -1.0905765 0.38396955 -0.76088274 -0.3550392 -0.5116533 -1.0516498 0.5189879 0.42328274 1.0519834 0.98841894 -0.85024107 -0.02958171 -0.5856637 -0.35055488 1.3421471 -0.7208351 -0.2875104 -1.3963661 -0.52688825 -0.74242353 -0.45430276 -1.7450082 0.47121897 -0.04780712 -0.24853721 -2.1523485 -1.4023668 -0.23389953 0.6354849 0.0846271 0.15335406 -1.5107291 1.9080164 -0.35522854 0.07464148 -2.2641137 0.24374956 -0.2160101 -0.43921503 1.1087494	Cyclopropylamine is a primary aliphatic amine that consists of cyclopropane bearing a single amino substituent. It has a role as a mouse metabolite.
86289371	9.394726 14.682423 8.007438 -26.325993 8.223204 -23.853045 -8.296923 21.536343 -15.857248 14.609222 18.215992 -33.86364 2.2228832 -9.1620455 -5.0535045 -14.43338 -5.828265 21.038952 -40.48709 -1.0387118 -19.873678 -16.222992 -2.613801 -52.344826 -12.6520195 33.587563 2.5613976 34.184322 -20.801315 -18.925484 5.809346 -17.562674 -1.8039771 22.876455 32.90644 20.886158 -23.300482 55.915195 -9.657445 26.550241 -11.70238 -36.334347 -3.6425123 -5.4456863 -36.852333 -0.18582787 -12.082961 14.645113 -4.128712 31.02751 28.013073 14.011552 25.287893 20.241407 22.650991 -30.348225 3.107453 -0.70076877 3.9390607 -11.429573 -6.3866296 -43.75758 0.9139848 49.73561 24.350342 1.807183 -3.8202012 -2.4663358 10.472304 -14.726382 -0.4174946 -9.415385 -17.104046 25.984531 -6.39787 1.4225461 -6.887799 27.158985 4.932826 4.5526123 -29.634644 -7.4440203 2.4037807 28.130646 8.776856 -2.1379423 17.11673 10.866731 47.756027 -24.575846 10.784704 24.145912 24.00922 -6.340009 2.8578095 -7.667201 6.73919 0.5833617 20.015352 30.086527 23.27373 19.694515 -23.656511 -1.6250916 -28.718212 23.069805 7.1684284 9.97412 17.207169 34.790005 -19.075232 27.302452 -28.444145 -7.219541 10.181758 -8.248861 -9.118858 16.474525 28.647478 40.389282 48.364307 16.973932 -29.023966 -2.7388859 16.330732 -62.919693 29.312408 43.366272 -1.4153637 25.38306 43.373455 -27.856758 -15.669533 18.566664 32.5274 -10.958522 21.605284 10.176264 51.545654 -0.6345265 -29.206806 6.2522936 5.9787455 18.639473 47.10824 -57.234406 -23.15307 45.130817 -35.060574 3.8551917 14.522623 -0.94638205 -27.279167 13.104834 -21.113888 17.610527 25.957346 41.215378 60.11971 -1.9369694 -40.70505 11.018722 -23.39818 -27.873175 30.791866 6.8950195 28.60466 39.34774 -17.900625 27.732515 16.516468 35.783886 -4.08005 2.91453 -10.383525 -1.5136437 53.210644 20.615335 -49.459496 -48.16528 -0.42622057 7.53886 -19.992136 3.6117713 27.624887 16.586784 -5.5299788 -3.0537803 23.01518 34.753597 9.365879 48.99878 -12.895487 -0.7415095 -0.7396518 10.876616 2.5248723 26.884224 22.108084 7.867995 -24.594902 -2.4921575 14.556427 13.900721 10.602782 -33.671494 1.9692209 -0.5142689 1.0800736 2.305737 -14.917743 -3.3382845 18.852047 -37.489567 -1.4370575 -3.3855133 -26.576508 -6.4123726 34.86142 -19.057308 -14.57521 21.548553 -18.88437 19.36277 -70.6634 5.164124 -24.44358 -1.0202916 -22.907515 32.65496 0.50879586 7.742521 -19.03351 -13.615579 0.8969749 1.0883598 46.402145 1.0486112 -20.345205 1.4868586 -8.852491 -16.05484 11.648249 -9.495903 14.31195 18.35252 9.488686 -14.127938 -17.004744 30.37172 23.114132 -4.2210274 -7.3073964 13.04129 8.193747 -7.7209353 21.399529 -35.031746 -31.183186 -13.755499 1.7192607 -22.238638 -1.9226831 -16.181105 20.977032 -1.7862952 6.3691287 -25.816614 31.739265 -10.904448 -21.112036 -16.178226 1.831928 8.314122 5.036295 49.141884 -16.33546 -18.55019 32.01764 -16.743692 -20.26234 -5.618763 -12.832034 -10.536407 35.23953 14.624325 3.257718 -4.9528313 28.291113 26.470495 28.752218 7.7315254 26.198826 0.7101747 14.909043 -29.614624 23.503866 -3.6854153 17.154757 20.419231	Glucose 6-monomycolate (C80) is a mycolate ester formed by esterification of (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosanylhexapentaconta-20,35-dienoic acid with the 6-OH of D-glucose. (C80 is the average tail length of a reported naturally occurring range of 72-86 carbon atoms.) It derives from a D-glucopyranose.
25243936	0.73702085 2.7618985 -2.2792768 -3.1275017 2.5116153 -5.2271733 -4.305742 2.4537299 -3.425865 3.9786603 2.462992 -6.151536 0.20202005 -3.6609678 -1.1043663 -4.986661 -0.3941751 -1.6780841 -5.96211 0.29021752 -1.5125258 -1.2028147 -2.6533139 -2.0691752 -0.33013648 2.5213861 0.056325525 2.0359507 -1.9072403 -4.012254 -0.17372248 -1.186218 -0.49467453 3.5558767 2.6864283 -1.2393819 -4.074226 2.5967593 2.176651 2.9127815 -3.366559 -1.1676805 -1.6135281 -0.8339248 -5.703317 -0.30244333 -2.1714735 1.1779423 -2.8316689 2.9001188 1.2904571 0.035400257 1.3427583 1.7979643 1.4937804 -0.25126657 0.4793927 -1.5694175 -2.8545907 -2.6633956 2.1066797 -1.7511126 2.250544 0.77414185 -2.0314343 2.6906347 2.265386 2.1448276 -1.1592317 1.0446042 2.1678388 1.9214684 -5.4511085 -0.53712404 -2.0788527 -0.9793662 -0.31187427 -0.6187701 0.57691514 5.0502877 -2.5751317 -2.4120855 -5.090968 4.354143 1.7287991 -0.900367 0.96313465 1.8424214 1.7061772 0.9889397 -1.4493904 2.0082722 -1.5096766 0.9079138 -1.7309641 -0.6375543 -0.027616221 -1.5841208 -0.36032254 1.1069239 2.9242013 0.73374176 -2.7804074 -0.3431554 0.19933781 -1.1775539 2.5757895 -0.9568969 0.0549168 1.8747824 -1.8062799 1.0714723 -2.0273905 1.4699333 3.638527 -1.2174139 3.8596468 0.22175848 0.9531239 3.243732 2.9290183 -1.3587561 -1.7361814 1.1026784 -1.1618671 -3.551397 3.9010558 3.5841172 1.9217325 0.9152612 5.4432707 -1.1672993 -0.1684154 3.445683 1.457959 -1.6730552 -0.029179707 1.5846627 6.0941052 0.3559885 -0.33999735 -2.3950524 1.5594869 1.2982011 3.2846842 -3.3047035 -1.4631534 4.4077244 -5.070708 0.20466217 1.431057 1.5456275 -1.4432214 -0.8077367 -0.28457892 0.36194316 4.4056115 3.1495147 4.1728625 -1.2078753 -4.176714 -0.7813593 -0.14598422 -3.2497241 3.053549 -2.3036573 4.342601 2.543981 -2.358912 -0.34431875 -1.8686322 2.1911507 0.89113486 0.7704148 0.86549395 -2.491203 3.2474635 2.5110152 -3.3498702 -6.752041 1.379873 -0.41669244 -1.7808166 -1.3763535 2.7478828 0.71852684 -1.5810132 -0.92152643 3.6907806 3.3271995 5.7496557 4.795124 -0.94998705 0.1391459 -4.2570086 1.3360307 2.0620515 2.1035914 2.393227 -0.011863172 -3.2647674 -2.5544302 0.5522321 3.0159245 -1.2106293 -2.3454645 1.8806832 3.6027212 2.0760634 3.1725507 -0.99015737 1.9143426 0.47625378 -2.4441006 1.6620845 0.75370806 -1.9154315 -0.22832046 2.513355 0.30681303 0.49614343 -1.2462933 -2.4897919 2.0298219 -4.7877736 1.1544399 -2.4067771 -3.0509899 -4.407654 2.8274198 -2.2703524 -0.06611533 -4.7608705 -0.87268066 1.7323639 3.7807066 5.278067 -1.6533672 1.7654486 -0.39181215 1.6166122 2.808375 -0.5887981 0.42832628 -1.1818727 -2.394432 0.95115685 0.5341274 0.31068808 2.0286503 3.4024177 -1.6393481 -2.4089625 4.251238 1.6184386 4.214713 1.7618624 -3.7550492 -0.009549983 -2.2741961 1.392465 -3.339923 0.23791076 -0.8496456 3.8052585 0.9481299 0.33389676 3.3904066 2.853406 -0.36265132 -4.3844476 1.1433547 2.883137 0.24533334 0.012094975 0.91578496 0.68719476 -0.07291144 0.50299037 -0.19625443 0.6628207 -2.6418335 -0.035805885 -2.6499376 3.180564 -1.3164979 0.66710013 -0.45779133 0.3156438 -2.398528 4.5474596 -1.290877 0.60665655 -0.38219613 -0.054575965 -3.9713802 1.7016402 1.4658371 2.1888592 3.2701526	4-guanidiniumylbutanamide(1+) is a guanidinium ion arising from protonation of the imino NH of 4-guanidinobutanamide; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 4-guanidinobutanamide.
71312729	-3.0156386 5.6804214 3.5641901 -0.6514531 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491925 -9.85235 -4.6197805 -7.0799866 1.8131325 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.540404 -1.3663774 1.1469702 -2.9379935 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.360733 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.485527 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575234 -0.31283566 3.6748881 -1.4741966 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363133 7.9330134 3.0964508 -1.5401484 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112284 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.599884 4.240383 19.136164 -6.9346957 -6.9823737 14.022782 -11.135212 1.7245347 7.4723024 3.354646 -8.94769 3.8204677 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.11566678 6.7783012 2.022514 -1.7408845 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.9268894 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.262736 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139659 3.34362 3.1219788 -5.7398686 5.0520372 5.6644063 6.941477 0.3446012 -12.434986 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347847 0.9374967 0.6401539 1.1638668 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.8830566 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.9872847 -4.9175014 -3.110266 10.607903 3.3706925 4.9934726 -5.549119 15.249858 -1.4909295 3.4862492 -13.641368 -1.9073099 -2.919517 7.5373664 3.6764088	Beta-D-Galp-(1->4)-D-GalpNAc is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylgalactose derivative.
824	0.31337088 1.5398673 -0.8835628 -1.7306126 0.10747529 -2.1717863 -0.3960855 1.6034809 -2.0008345 0.59408 1.7732053 -4.188914 0.27823192 -0.51643056 -1.359309 -1.374597 -0.73759127 -0.44839236 -3.784778 1.3978041 -2.416886 -2.4955335 -0.4506942 -2.590271 -0.651293 0.89860976 -0.03561707 0.61729443 -1.6264931 -2.900919 0.1433502 -0.9443714 0.64885205 2.4910233 1.6017023 1.8925556 -1.0593338 2.095259 0.47015238 2.8437335 -1.1134559 -0.3395242 -0.5240741 -0.86971515 -3.0624225 0.8391499 -0.509542 0.8392189 -0.64895296 1.8346739 1.4246203 0.77003396 -0.11589974 1.5128018 1.0044869 -0.09925629 0.86519206 -0.4795395 -0.12525594 -1.3521435 -0.8399569 -2.8293912 2.5538893 3.8729577 -1.1045899 1.9074563 1.0786053 0.3934738 -0.1676252 0.85376287 0.68882084 0.866888 -2.4953578 -0.024213824 -1.1961836 -0.10237352 -0.6490892 1.2452395 0.052459955 1.6464354 -2.298645 -0.85985357 -0.030423358 2.370733 1.2082888 -1.5111285 0.141525 1.240295 2.403185 -0.32718542 -0.054689385 0.57284284 -0.20529655 0.981316 -0.13358624 1.1725402 0.39441144 -0.49167454 -0.20827015 0.5935205 1.3937829 1.0225072 -1.2119136 -0.9251766 -1.2152306 0.11273806 -0.26018783 0.6197298 -0.919112 1.0975189 -1.0873252 -0.8652135 -2.303204 -0.5218669 -0.06837198 -0.4788015 1.0774335 1.8151877 1.8489611 2.0777664 0.9842458 0.5616566 -2.2260993 -0.5835253 0.18237346 -1.6116917 2.6651893 2.9754057 -0.55130875 -0.0038556308 3.3717322 0.2432062 -1.9710156 1.7088754 2.5404074 -0.05376567 -0.35275525 0.7551414 4.645724 -0.19251518 -0.8134787 0.35343885 0.02968961 1.6027972 3.5689194 -3.5728068 -1.7589568 2.1626024 -1.3643477 1.2386717 0.49329668 -0.39919204 -2.7128918 1.1802843 -0.12225632 0.83954304 2.7933474 2.0856686 2.1620574 -0.5307197 -2.5069697 0.2800825 -0.97741574 -1.9612539 0.78460026 -2.0896134 3.7412426 1.7455877 -1.3266298 0.4369882 0.27131397 2.545891 0.6014838 0.52071315 -0.59752035 -0.2834223 4.8928146 2.2918954 -2.8524072 -4.0520005 1.4582678 -0.8474416 -2.631569 0.295722 2.8888211 1.7635133 -1.0420021 -0.5254837 1.721908 1.3998171 1.705918 2.9479997 0.8094783 -1.5627356 -0.51774395 0.6674113 0.6747001 1.1583968 0.733251 -0.789047 -2.0762792 -0.5048988 0.4166245 0.97580504 0.014357176 -0.47276333 1.188218 -0.018297948 1.4169763 1.401049 -0.0799001 0.35811424 0.30888206 -0.63526165 1.2146091 0.57034403 -1.8115631 -0.55731744 2.1627412 -0.42719048 -1.4229468 1.4100178 -1.8545218 1.9293345 -4.6356483 0.38163042 -2.4148722 0.3521317 -2.3154173 1.4862114 0.353119 1.8516128 -1.7388977 -1.6916506 0.7789309 0.6700777 1.9384022 -0.3739924 -0.7187455 -0.83250993 0.0028991997 0.13010502 0.59242624 0.43984815 0.36960107 -1.3414247 -0.1319941 -0.7805222 -1.6610656 0.46684772 2.130069 0.8327502 -0.9700804 1.201424 -0.4425765 0.11384508 2.274887 -1.8494171 -0.0012631342 -0.026628822 0.19525592 -1.7899504 -0.7567839 -0.7198699 1.5968387 0.6444779 2.0794723 -0.18182833 2.2448924 -0.8814315 -0.91327983 -0.7499599 1.2240846 1.251848 1.7655023 0.18304026 -0.57523257 -0.101150066 0.39108697 -1.0148025 -2.3554847 -0.70194757 0.2547478 0.6353277 2.7394118 -0.55705965 0.8281081 -0.22327182 1.5703211 0.20133778 3.6480126 -0.61964834 2.2820644 -1.5985876 -0.5224525 -3.2516491 0.34918308 0.38012785 1.2378291 1.5887289	2-aminopentanoic acid is an alpha-amino acid that is valeric acid which is substituted at position 2 by an amino group. It derives from a valeric acid.
443902	-2.425594 4.159253 -2.5719595 -1.9581835 1.2751648 -9.596099 -3.7373624 1.6668575 -0.9523664 2.0711756 5.464072 -7.601013 0.75485784 9.494394 5.898834 0.47667238 4.325999 -0.07878915 -11.532474 4.616176 -2.5897496 -7.1666436 -0.5254633 -5.6147814 1.4532492 0.5061307 0.27785978 7.349211 -1.3046393 -2.18038 0.119731665 -2.2865834 3.7544456 4.3643994 0.93792146 2.2571623 0.64182645 2.2910182 -0.38632232 -2.21904 -3.5831451 2.56405 0.9491203 -5.2871857 1.0070971 -3.768146 6.674148 -3.0397785 0.46626613 7.7626023 6.0776224 0.2020874 3.6072426 2.560227 -0.29457355 2.4612336 -7.203609 -2.80265 -2.7429972 -0.8336625 -2.5262582 -1.795085 -2.363183 1.7471951 -0.95545787 -1.643889 2.089357 2.9810965 -2.5155585 3.0513623 3.1708083 0.5499451 -0.1715487 1.7567695 -0.90307045 -5.3261175 -7.549812 9.234774 7.5551047 5.5689645 1.6416267 -4.1514273 -0.003843844 -0.6614891 0.3588574 -1.9095232 1.2632991 -3.2684584 8.897052 -3.8264823 -0.47248608 -5.6141224 -1.3376687 0.55464953 0.1808011 0.8500913 2.1366591 1.3160727 -5.585683 -0.70648295 1.165221 -7.0635242 -8.819871 -1.4377258 7.419415 2.0196426 -1.3561678 -3.0343943 1.7692463 -0.88476706 -4.5026836 -2.1939802 -1.4597764 -1.7583157 8.271919 -5.0398264 2.415131 -1.6017315 2.5225613 6.6293616 3.350447 0.16253161 -5.78041 -3.289325 7.89976 -7.380014 4.752566 6.0616865 -4.0639176 2.8510065 2.6174672 1.4930985 -7.629631 0.20101045 10.5484295 5.7213707 -0.3578597 -3.0544846 3.9024773 7.230551 -2.8188455 -1.4097409 -0.47504103 4.504612 10.876206 -5.663599 -1.8457249 1.3895307 -7.934436 1.1887298 8.885817 -2.972103 -13.645142 2.769077 -3.118263 1.8949629 7.744797 0.4055538 -0.5356681 -7.862912 -3.4259133 0.6159026 -1.5960943 -2.8704505 6.830133 -2.6174302 12.853507 4.1777134 -3.9701939 -6.688049 -1.0653199 2.165339 7.471695 -2.0075467 1.148572 -2.0197606 4.127153 1.2252723 -3.6258535 4.6540422 2.866772 -0.98872995 -9.623087 -3.7312572 3.2090724 -2.1126423 -4.4289527 0.7653363 0.0066277236 1.210936 4.0951715 -1.0747592 0.9399883 1.4809114 -6.4363413 -0.1200878 5.1938844 -1.9973197 -1.2510909 -0.81516945 2.3419707 -9.611989 2.2403195 4.1495914 1.2078964 -1.1546425 -1.3202213 -2.413778 5.2447867 2.7917922 0.25297305 5.873014 0.26991713 -2.1496348 2.5420983 2.4097917 -0.93130255 3.2389734 -0.7376793 -4.4599495 2.3085196 -8.992048 -5.1544085 -0.23491293 -6.0675282 -3.0364187 4.091481 -2.7033794 0.90860236 -3.5470822 5.0554996 8.314644 3.753359 -1.2678299 -4.4740763 -0.17284004 -2.332058 0.9006733 -0.6484751 -4.54506 -1.0828015 -5.354411 -5.3929863 0.5877523 1.9044361 -2.6827044 2.1059585 -0.8809469 -2.2376878 0.09816793 2.5712924 8.015791 -0.19718447 2.98512 -2.8834276 0.4377954 3.1801665 -6.186773 -0.9754869 -3.6620278 -1.6331567 -5.710715 -4.6330633 2.3053284 -7.7551723 -0.38191622 0.68192065 1.2065151 1.0917501 4.3105116 3.0603132 -2.7551804 -0.7077397 9.009413 9.152104 -1.1713246 3.7962737 4.6446357 2.3342714 0.46601334 -9.097093 -6.8464465 -3.9490998 6.577136 6.184838 -5.9516544 1.8581696 -0.7579947 8.468071 2.0297632 -0.28053147 -0.4784311 8.130886 -0.74803895 1.9013765 -6.385842 4.4300733 -3.912054 2.4942436 4.8112216	2-hydroxy-2,3-dihydrogenistein is a hydroxyisoflavanone that is 2,3-dihydrogenistein with a hydroxy substituent at position 2. It derives from a genistein. It is a conjugate acid of a 2-hydroxy-2,3-dihydrogenistein-7-olate.
91825570	-4.16324 7.592765 3.1349874 -3.5439467 -4.215339 -19.069244 1.5201097 -1.0071325 8.173038 5.2590866 3.062042 -4.960616 -6.951477 1.4957831 2.3979247 0.30800074 5.892767 -8.060821 -20.515211 11.318978 -6.3653708 -18.83378 -11.834013 -6.4801173 -5.1526723 2.7691772 6.3032465 7.709438 0.6895567 -8.770868 3.907709 -6.516701 0.9708406 10.224556 13.292062 4.0859814 -5.7506485 10.322353 0.7161551 1.7849821 -9.652251 6.465548 2.3204112 -0.5163307 -5.035648 -0.24626422 -0.8777825 8.277708 -5.3735027 18.287231 9.684592 -2.3386338 9.556219 4.918746 11.995914 1.7619073 -0.89146864 13.662674 -2.581967 -3.9040854 7.940452 -8.195977 4.626269 9.755493 -8.38619 0.046212345 8.949452 2.9046328 -0.05449733 -5.0879116 1.4229529 5.021453 -13.945031 1.1508957 -1.197804 -4.7485657 -14.672132 8.795901 2.4818616 3.9977558 -11.909293 -8.822278 -5.3256264 4.6627393 7.5415454 -6.3390436 7.6497035 3.6272235 10.888263 -0.26590586 -0.7141024 -0.5691793 -0.43424067 7.3496985 -2.452353 2.8231034 8.636745 1.0834613 -4.15804 -4.351782 10.73512 -1.9908755 -14.108486 -4.172909 7.4348874 0.57943225 -6.509552 3.142092 0.52058125 8.307213 -7.9349566 2.095153 -0.34130636 -1.2725365 14.324239 -9.426997 -4.3263235 7.9126225 9.538677 8.381343 5.1038656 3.9169486 -10.4354 -3.8638487 9.341336 -14.479039 14.736201 12.295676 -10.62939 8.8363285 0.8490658 9.031138 -18.090376 16.493368 20.46964 0.101316586 1.4728613 -2.4731662 22.937397 12.163487 -6.196974 -1.7801073 2.1630833 7.3215547 19.82451 -13.775394 -7.121432 15.872581 -9.817751 0.5364935 2.7990792 5.5302124 -12.979478 5.37511 4.784651 3.0951953 18.632797 10.907322 19.145353 -5.475191 -18.032375 -1.7862546 -10.246701 -1.9698735 3.2474418 -3.8268273 24.870977 6.884824 -13.359122 1.5796757 6.622145 10.671408 9.990437 -2.095757 -4.645437 0.36809713 20.037466 18.130785 -5.6722574 -4.1167874 -8.04888 -1.0052356 -11.549195 4.67668 2.4824827 -0.17580235 -0.0504715 -3.9205217 6.166931 1.1286495 9.747753 6.4243164 4.7723002 2.479755 2.2091339 7.2531686 7.0577703 2.8486164 3.9091504 1.030278 -1.0214136 0.5655104 5.67365 12.046358 4.9262395 -1.4339437 2.9519892 -1.362624 1.6840401 6.2457805 5.251112 -1.6732602 -5.1876364 -1.290904 -1.1205604 8.052471 -5.0076013 -1.8435718 7.2901716 -2.8497355 0.26033294 3.2411745 -4.332778 11.822328 -9.273148 -6.6024256 -8.044864 7.990435 -0.8497021 8.299585 0.7569355 3.2583234 -0.80494565 -0.20068145 1.2066078 -0.38708633 6.6470895 0.5466017 -14.976812 -9.254525 -0.062396355 1.14198 -1.3262546 -3.3078933 8.354301 -0.6219915 -0.25546402 -4.533047 -5.183351 -0.6631016 7.3083787 3.9696035 -4.997006 6.8356414 3.5073307 4.8049984 2.8266108 -11.0952215 -3.992251 3.2496731 -4.9098816 -7.7426863 1.6795058 -0.8462025 1.4343646 -2.477119 7.088988 5.6957097 12.125076 -5.792026 2.2016253 1.4931968 -1.0802883 2.9310522 14.244016 12.943212 -3.8400269 -5.8735623 4.960987 6.1393085 -2.972397 1.7773812 4.2171474 1.5401254 9.985972 -8.23901 -5.814515 -0.25785863 11.380051 2.0402474 10.2629175 -10.707649 19.44314 -5.005912 0.5905368 -19.89417 -3.7484732 -3.7101593 9.951799 6.5199094	Alpha-Neup5Ac-(2->3)-alpha-D-GalpNAc is an amino disaccharide comprised of an N-acetyl-alpha-neuraminyl residue linked (2->3) to N-acetyl-alpha-D-galactosamine It has a role as an epitope.
5281254	-2.1532643 3.9130683 -2.4111538 -2.617744 1.6385288 -7.2029967 -4.731914 2.8498425 -3.4475698 0.84826183 6.4642763 -6.914571 2.9830985 8.775024 5.2676225 -1.1376173 2.278139 2.7156413 -8.771262 2.9912739 -2.7017398 -4.2386994 0.7756149 -5.8039804 2.1342492 -0.7863989 -1.2229104 6.990187 -2.359715 -3.9442563 -0.64475363 -2.168229 3.5347047 2.0931823 0.38945353 3.7390833 1.6109145 1.4169014 0.33301544 -1.4775283 -1.6544595 1.1034389 2.0147324 -5.698303 0.07261935 -2.7582827 7.0011935 -2.8639019 0.34253636 3.1932478 5.8289866 0.68314993 2.1870587 3.6958413 -2.8955622 0.44168025 -6.557863 -4.489804 -1.6517093 -0.003300462 -3.2336645 0.55942106 -2.5692718 0.3054788 -0.7316075 0.5023019 0.46875757 0.72536147 -2.8932533 2.8549402 3.0542555 0.45894295 0.48323503 0.7375636 -1.8015685 -3.6967921 -6.488841 8.370045 8.212601 6.6335983 2.8901787 -3.7851145 1.1871238 0.066744134 -0.8838179 -1.09263 0.49338132 -4.243524 8.020434 -3.6800723 -0.82942486 -6.471355 -0.23899502 -0.1480389 0.056925267 0.7971064 1.1429578 0.44123548 -6.8105507 0.24810947 -0.9560547 -5.6498537 -6.867346 -2.2877767 5.190741 1.8246322 0.0130494125 -4.0122604 2.733108 -0.19506633 -3.4605477 -3.5178447 -3.287925 -2.55537 6.285404 -2.7321384 2.723294 -1.1813455 2.0400152 6.4291906 2.5483363 -0.8815289 -4.760904 -1.6195499 8.943428 -6.9141746 4.1480565 5.8533792 -1.0977368 1.6113355 3.1510875 -0.37132287 -7.3434978 -1.6578453 7.7389264 5.039054 -1.5915362 -5.0195823 1.9362066 6.060199 -1.3081694 0.08496051 -0.46988362 3.8708286 9.046593 -5.445862 -2.1348202 1.0051352 -6.1374445 0.23400426 8.508831 -4.486433 -13.381578 2.7147381 -2.164825 0.48783734 3.4606686 -0.34585893 -1.2523719 -7.3531694 0.07587753 0.5928375 -1.7517505 -2.5045652 7.028472 -1.3688453 9.382051 3.9061222 -1.6775309 -5.167047 -1.0123264 1.0611441 5.821315 -2.2926102 1.8405093 -2.1906786 4.1649613 -1.64907 -3.5218604 4.14826 4.599458 -1.8242666 -7.8651867 -4.3353376 2.6095645 -1.4875304 -7.6381583 2.1393957 -1.5325973 0.06378248 6.12349 -1.0688107 0.47997588 -0.44350275 -5.9666085 -1.1106292 5.410198 -2.2743444 -0.7125054 -0.66584456 1.7833879 -9.717619 1.9729499 2.2309601 1.5523131 -0.030539751 -0.8015857 -4.7374897 6.062718 0.48642626 0.058773316 7.327412 2.9620936 -0.19821069 4.3394866 0.8820244 -0.40676823 2.8042197 -0.6109082 -3.411047 2.5006764 -7.67102 -5.902745 -2.4943328 -6.1571918 -0.25430387 5.5231295 -4.1576667 1.402379 -3.9213295 3.9966435 8.613107 4.7331448 -2.4673505 -2.9348683 -1.1657456 -3.3747663 1.2074343 0.21929869 -3.254653 -0.24872962 -6.22676 -4.982558 0.2739208 0.5416056 -2.4518685 2.8931742 -0.3562228 -3.601326 1.7951282 2.4533186 7.251809 2.5411656 0.59779584 -3.0069442 -0.7507571 3.9647155 -3.6389663 -1.2887921 -7.113216 -0.092952 -5.4113255 -6.0859213 2.1757483 -7.3652587 -0.50630325 0.8453531 1.5445194 0.78896 3.8371825 1.9918871 -2.5396817 0.36442357 9.538909 6.988204 -2.3716147 4.1052923 6.5339746 1.3020866 -1.1399424 -9.004688 -6.732459 -4.7668085 7.711332 4.449195 -3.8440166 2.5930142 -0.5212397 6.8071785 1.9685745 -0.24082394 1.9030586 5.4517117 -1.5434666 2.8775332 -3.6726255 3.8003893 -1.2392476 1.7063768 4.2372065	Hispidol is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 6 and 4' respectively. It has a role as a plant metabolite. It derives from an aurone.
446973	-0.45748562 1.4369563 0.7118405 -1.7717768 -0.77778655 -1.2129387 -0.5416951 0.39705876 -0.90366215 1.0445402 0.88587165 -2.839009 -0.945997 0.9861718 -0.18476076 -0.48981097 -0.27592295 -0.93428254 -2.7496402 0.930281 -2.0727687 -2.0560727 -1.1357125 -2.2054818 -1.1318789 0.5601352 0.4675841 2.2238479 -0.8596275 -1.7659222 0.59078276 -1.0975589 -1.1175778 1.5370108 2.5654252 1.5037436 -1.1660615 1.8513505 -1.3854555 0.8874947 -0.78395164 -1.2175226 -0.23228246 -0.72010815 -1.778267 0.43955797 0.32215965 1.0202005 0.5547165 2.6372468 0.88315797 0.2934581 0.8503389 0.41175225 0.40453973 -0.3778234 1.3747398 0.46514744 -0.016586801 -1.5063097 -0.8245802 -2.3939505 1.816466 2.4577298 0.103390016 -0.13536876 1.2681897 -0.19723532 -0.4693296 -0.31206957 0.1877671 1.2634542 -1.6006938 0.49320492 -1.0646392 -0.4198603 -0.65615296 2.2503326 0.42805785 0.7297384 -1.3309485 -0.0939472 -0.26244366 0.80675435 0.82945216 -1.0771489 1.2155434 0.6282792 3.374982 -0.6669677 -0.71186006 -0.42949498 0.47447497 -0.44546375 0.11853963 1.0960802 -0.31635815 0.73888767 -0.26992646 0.8858323 1.0875595 0.27408874 -1.6491382 -0.9157537 -0.27987826 0.31317496 -0.82927513 1.8225837 -0.05891049 0.97074795 -1.6114422 -1.1899796 -1.6074128 -0.7711791 0.6053714 -0.91544425 -0.8462697 1.2860944 0.4111336 2.0347488 1.2848153 1.4030966 -1.7451873 0.58016574 -0.3409723 -1.6301299 2.0750055 2.274407 -1.6242051 0.42057484 2.2693973 -0.50505286 -1.9807029 0.73059255 1.5935762 -0.26283914 -0.25976372 0.5437215 3.8076017 0.26642942 -2.116595 0.27474242 -0.43459874 1.4125549 2.1139004 -2.9083297 -1.0388258 1.5174849 -1.473958 0.99814737 0.5201753 -0.71733826 -2.6201136 1.6090233 -0.037697278 0.2842647 1.6579937 1.995467 2.4019814 -0.55900896 -1.8588154 0.20179152 -0.70986843 -1.9193561 0.79818285 0.017189167 2.3212306 0.84766155 -0.53095317 0.9990571 0.22956476 2.4589324 0.18919149 -0.1957291 -1.234699 -0.58668786 2.4865355 2.3139012 -2.130159 -2.9155295 -0.28390422 -0.48959655 -1.7475892 0.6150283 1.1543925 0.5877882 0.06418605 0.6929317 0.9048747 1.3492384 0.90488917 2.6877763 -0.39091843 0.06798896 0.4440688 0.6792099 0.87248135 0.9395062 0.47164366 0.35523543 -0.26709783 0.22875978 1.1723156 1.9778684 0.6744993 -0.7715481 -0.12107116 -0.43005103 0.5020339 0.53575027 0.66121805 -0.21384412 -0.6046478 -1.0368878 -0.62246466 0.28929135 -1.0428443 0.6326948 1.4078565 -1.0381505 -0.73354685 0.40021646 -0.36455902 1.6238751 -2.8664932 -0.30500787 -1.0467641 1.2665776 -0.65376896 0.75867 0.5751693 0.64736974 -0.66128963 -0.7273762 0.94958234 -0.94852036 1.3635652 0.1576083 -1.0168105 -0.6256583 -0.73184836 0.21315329 0.7306645 -0.50153166 2.28423 0.5871796 -0.73018676 -0.47020006 -1.0855831 0.30564684 1.7429931 0.3492002 0.14953381 1.2752837 0.482511 -1.2280723 1.4333954 -1.0457815 -0.9061193 0.46818763 0.19446243 -1.1955787 -0.49495894 -0.032127917 1.1977599 1.060777 2.0721328 -0.36329326 1.6328315 -0.8137727 0.17746288 -0.8204262 -0.59938586 0.031028822 2.9518874 1.9308026 0.37667 -0.55035627 0.5456845 -0.65107954 -1.5643349 0.21145746 -0.1298838 0.38932472 2.6542158 -0.6358221 -1.0194868 0.13856879 1.881705 1.1358439 1.1325994 0.5439134 2.254229 -1.855503 -0.36724547 -3.2784057 -0.39027742 0.35600048 0.84860945 1.2312119	(S)-butane-1,3-diol is a butane-1,3-diol of S-configuration. It is an enantiomer of a (R)-butane-1,3-diol. It derives from a hydride of a butane.
5364079	-0.8857509 -0.23045933 -1.7432252 -2.280556 -1.4873947 -1.5698375 -2.333554 -0.27671915 -2.1147969 2.999605 3.196547 -2.6629963 2.9693632 -2.9565341 -0.107014075 -2.984018 2.8455126 -1.5432353 -6.7896338 3.985979 -0.8728703 -1.3258123 -1.581763 -4.7687283 -2.5505035 -0.4473856 2.508421 3.4271512 -3.4672046 -5.3033676 -0.22562343 -1.2917402 -0.1715856 5.5097256 2.349367 2.208671 -0.60657674 2.9655468 3.2291682 2.0599642 -1.3852499 1.777521 -2.9711046 -0.031943828 -2.1945732 -2.7792768 1.783726 -2.2852435 -2.0454235 2.2895353 5.195637 1.3209292 2.3410332 3.2043152 3.0696192 0.43247536 0.0498419 0.33033925 -1.1451306 -2.043808 1.1417754 -2.7207031 1.531889 3.6043174 -2.1640112 2.5851762 2.8159754 0.070302375 0.37216666 3.5548913 1.188622 2.5287285 -6.9035416 0.51622045 -4.515667 0.35845348 -5.597574 -0.8477897 2.2105947 5.540236 -3.3016195 -2.4535482 -2.7487588 6.606835 1.1427028 -2.8345666 -0.68816733 0.7572614 4.8528423 1.0209545 -2.4648106 -0.351655 -1.1005925 4.926455 0.461568 -0.07736075 3.8054194 -2.5581284 -0.04955767 1.0821606 3.5485523 0.5177759 -2.7224371 -1.203483 -0.3247672 -0.13942304 0.42398325 -2.2534106 -1.8878633 5.1740046 -2.4035149 -0.9949966 -4.9266047 -0.48200607 0.39981955 -0.3561359 0.9998749 3.5061786 -0.13950364 2.6110957 1.7429335 -3.9537034 0.9347575 -0.7055892 2.814632 -2.9213123 6.8730297 2.6690636 0.11728963 4.5851054 3.938488 -1.035251 -4.3991036 6.4171376 1.9499376 -2.2719848 -1.3009316 -0.8598058 5.417644 2.1974676 -1.4012228 -1.4489247 0.16551888 1.0958228 4.722467 -5.7762537 -2.9662993 3.5067248 -4.686009 0.16843724 0.01557903 -0.988657 -0.3957281 2.2059352 2.055469 -0.14588922 1.756055 2.4036853 2.7127953 -1.54795 -5.8815117 -1.0330441 -2.4048345 -0.000106185675 2.7349484 -3.9563258 6.680924 5.31746 -4.249444 -1.9767662 -1.0583844 2.5869973 2.8478174 0.5548323 0.5899646 -2.1390285 5.5879555 4.1425133 -3.7563097 -4.627902 2.773756 0.70710236 0.6840917 0.88086134 1.5599504 1.421852 -4.057823 1.055643 1.0342966 1.4340215 4.5315347 0.81938094 0.6814741 -1.532696 -0.9424233 -0.75370914 2.3202405 0.8201082 3.3553596 -0.8917635 -1.9796606 -2.5173302 1.7856452 3.157603 -2.086904 -1.5340536 0.90430117 1.5409517 2.6529295 1.7108425 -1.3145566 2.038528 2.16953 -0.35378906 3.6982079 4.0687103 -4.210323 2.4028533 1.8496943 1.858741 1.6099825 1.0355238 -2.849219 -0.16049805 -4.4815984 3.561026 1.2723567 0.20261846 -1.501623 2.6671286 -0.053627998 3.34322 -3.775401 -2.081081 -0.10004133 3.2398663 -0.5378135 -1.0644203 -1.4511353 -0.22785376 3.8443942 -0.9035922 1.9278973 -1.5430307 -1.650278 -1.523943 2.7979364 -2.4682477 -2.586382 2.2252674 1.674987 1.7341344 4.1414275 0.698831 -2.6517985 1.2903008 2.1494417 -2.6825926 2.283804 -1.7999997 -0.38990557 -2.3582685 -3.1091 -2.7192807 0.09518536 -0.5858612 1.3702569 4.8402677 3.3849685 -1.1408585 -0.9559872 -1.9515917 3.291812 5.368192 3.7957745 -5.485948 -0.52854896 3.3877237 0.7797856 0.36277014 -5.295163 -1.3721896 -3.690312 1.5455942 3.6701288 -0.116463974 1.9595056 -0.4681493 0.8263614 -0.6252363 5.8455997 -0.86602235 2.8065875 -1.8769637 0.19096702 -4.5146503 0.0912537 3.412995 2.6304266 2.4987912	Cymoxanil is a member of the class of ureas that is urea in which the two nitrogen atoms are substituted by an ethyl group and a 2-cyano-2-(methoxyimino)acetyl group respectively. A fungicide used to control Peronosporales on a range of crops including vines, hops and potatoes. It has a role as an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a member of ureas, a nitrile, an oxime O-ether and an aliphatic nitrogen antifungal agent.
61229	-2.0169907 2.640745 -0.67794156 -1.0709149 -1.4134653 -4.8715773 -3.6926577 -0.016545594 -1.488725 1.7843854 6.1955595 -4.3968973 1.8673779 6.135083 3.228358 -1.3562403 2.559788 0.01623422 -6.926679 3.4033532 -0.824872 -1.9573412 0.48984945 -3.5140097 -2.0033772 -1.7484338 -0.064716816 6.776546 -1.0148321 -2.196902 1.2151755 -1.7304384 1.7902619 2.4543104 1.9434173 3.66375 1.174997 2.0477827 1.2582144 -0.20502356 -0.3889023 2.8269563 -0.34663987 -4.134687 1.0558263 -2.4542465 4.3725457 -2.9343576 1.065202 1.9365423 4.803013 -1.4838954 2.0296977 2.152144 0.7299831 0.10488866 -2.6324525 -2.2361596 -2.0917115 -0.62167466 -1.9481859 0.09938131 -1.5982047 2.889855 -1.4320734 0.7209363 1.2794982 -0.6788868 1.4094355 -0.19756362 1.7135142 1.3189069 -1.7396346 1.468994 -1.7737234 -0.8683213 -5.8944592 5.0198894 4.518358 4.9071684 -0.9386395 -3.0341988 -0.17247023 0.4065547 0.7287208 -1.8422387 -1.7972012 -2.303931 5.293154 -1.6733346 -2.4073298 -2.0811603 1.1462395 1.0225341 0.75196564 0.29368216 2.8868868 -0.47962683 -1.4158725 -1.2339717 0.7342379 -3.890206 -3.3995864 -2.1043582 -0.37925118 1.602097 -0.50008583 -5.3269105 2.3390934 1.3945822 -2.1716166 -1.9704722 -3.9596817 -1.3168267 3.4273589 -1.1455805 1.6934509 2.3367395 0.68074954 2.7443984 1.9831219 -0.13780856 -0.34114525 -1.0230532 3.9386098 -6.6534047 4.6297574 3.6337872 -1.8771907 1.4089292 2.0778868 0.5689819 -5.9050984 1.3447632 3.9352226 2.7735503 -0.66546446 -1.9414864 3.3718073 4.6974807 -2.0657983 -0.6090676 -2.2235699 1.7941368 5.2639666 -6.126853 -1.003211 1.08262 -2.7338004 0.8206351 3.3611264 -1.3372858 -7.769798 1.1685681 0.46996877 1.8086197 2.4857726 -0.3697151 2.9582424 -4.058368 -4.357735 1.2372675 -1.0293534 -2.1784992 4.5357676 -1.4907221 4.331628 4.7496176 -3.3670387 -1.3049529 1.5208323 2.8679624 2.8242345 0.43536186 1.1278032 -1.5515152 3.192025 2.395057 -3.1854432 -1.062704 2.8136246 -0.5203208 -4.261958 -1.4474702 1.2976912 -1.3362813 -4.703233 1.4503167 -0.3353735 0.28237817 2.5636415 -0.23050663 2.2744477 -0.33733416 -0.99938244 0.039969265 3.0791786 -1.1500801 0.5216033 0.42385593 0.12013726 -2.6910114 1.6056876 2.4113867 0.7018679 0.8209406 -0.23374552 0.37461263 3.6982086 2.457353 -1.4728066 2.3717158 1.1495867 -1.7279685 2.425174 0.29379755 -0.3118157 1.4855896 1.0974852 -0.5284985 1.6974751 -1.8266598 -4.977576 0.27038336 -2.9728515 0.24594253 3.2988737 -0.31578988 -0.33753443 -1.0142131 1.7344387 5.7886267 -0.015430719 -2.3009696 -0.5001739 0.889468 -1.339966 -0.66740775 -1.5888765 -0.72483313 -0.1369237 -0.74464047 -0.05975154 -0.767653 0.09555589 -0.63675964 0.99499726 1.1639961 -2.447457 1.5011162 -0.018514361 2.8536584 2.9297147 -0.18907245 -2.299869 -1.0983881 0.8923177 -2.322799 0.8739575 -2.200292 -0.50660676 -3.4622972 -2.6070457 0.17357303 -4.248377 1.0748354 -1.2078615 1.1253823 0.89133614 1.9144032 0.53788394 -2.9034212 1.1844455 4.927847 4.271829 -2.4010382 2.0643291 2.9523633 1.8904618 -0.1324665 -6.880925 -2.7492516 -4.4162526 3.6867661 3.1028419 -2.15623 3.6056457 -0.7070509 3.2382715 0.5594352 1.6440955 1.328459 4.35819 -1.9001863 1.3847995 -2.4964702 -0.91757447 -0.3928707 1.3098063 3.1366973	Vanillin acetate is a phenyl acetate obtained by the formal condensation of phenolic group of vanillin with acetic acid. It is a member of benzaldehydes, a monomethoxybenzene and a member of phenyl acetates. It derives from a vanillin.
136273294	12.001696 36.28306 -4.0124254 -0.4428241 11.06204 -42.37185 -15.575191 26.331837 23.88034 16.015018 18.407818 -30.656979 -6.642141 39.358917 9.054835 -4.623085 12.3652725 -0.78666437 -60.868782 25.4322 -23.141323 -21.96927 -36.425148 -12.829668 -25.73372 0.09050352 -8.554916 25.821915 -0.43684384 -23.60851 5.692489 7.360665 9.093355 16.808535 36.500725 1.0448451 4.343487 20.062706 4.1321316 -18.750856 -14.9404125 11.902494 -3.8754253 -8.871047 -21.915056 -2.3772717 9.401495 2.6582327 4.9707284 12.156648 25.839487 -14.284007 13.8066435 16.394909 19.01528 -12.128571 -5.7757974 -11.37526 -21.804586 -15.233986 4.750001 -6.812698 11.337286 20.580515 -16.273928 -3.7897446 2.6079655 11.662648 6.818256 3.1625404 1.1811732 5.0393457 -29.195871 7.292638 -3.1612046 4.4284134 -29.603617 28.978273 13.450536 14.010174 -9.980484 -20.229486 9.530267 15.338094 -8.078613 -1.7219841 26.766966 7.2038765 22.744707 -25.540005 -7.5758333 -8.789409 7.6876826 -1.505141 -13.527971 0.90689325 16.443972 -8.317648 1.2488317 -6.1025686 4.648256 0.94104177 -29.926805 -1.7499154 18.065275 -2.1330295 13.826351 -7.5383306 3.5311408 29.461996 -22.128838 -4.251463 -6.830653 -8.396646 37.916405 -10.362965 0.80759406 1.3030115 32.38915 18.587294 28.255775 -5.433164 -52.338383 -3.1547627 27.560408 -29.988625 50.891315 17.29069 -6.906909 27.88965 13.1651 7.2734423 -36.608345 32.842453 53.92761 5.710921 20.219643 -0.37318474 29.773853 36.199482 6.8278456 -9.542217 8.047839 21.81358 43.631485 -10.797358 -13.470035 46.21737 -37.308914 5.440285 31.643198 3.9979112 -50.77198 -4.180603 -10.662632 10.634165 39.823997 29.271406 27.282402 -20.746414 -16.582092 -8.612158 -47.88252 -9.645127 5.1498938 -26.222486 61.262585 17.82843 -16.083597 -8.738781 10.244399 -4.0518456 29.105488 -17.796045 7.6986504 -7.2599587 24.079298 4.01948 16.311678 15.975538 -5.418028 0.6339041 -1.4321986 -11.170805 27.957382 -9.748372 -0.6825967 -10.989094 2.8545349 -15.609489 33.24666 2.4472134 -1.0635796 -5.278709 -13.245088 15.637943 -6.825317 -16.290255 -7.9926114 -0.4445688 2.908359 -18.108986 17.797445 22.82575 17.710754 12.201872 5.434663 -22.171307 18.874638 18.986233 11.498346 13.352261 -4.1526127 24.426413 -0.92721725 25.071589 10.614919 16.319124 1.4393036 -12.36671 -5.895236 -49.236774 -13.494557 5.9896846 -21.9389 -24.646284 -10.091877 -16.673887 13.0749035 -15.037942 -0.4019404 17.708338 1.7702096 2.19591 -7.8672967 5.2298236 27.717365 -2.1033268 -1.1661198 -11.365229 5.928025 -22.24894 -14.493252 -1.2160282 12.266788 -5.2994747 6.454715 -13.820274 -2.2965925 -7.3386846 18.44132 14.790629 12.195582 -0.048161834 2.1527708 24.135822 -3.5338936 -41.862755 -12.000338 -7.9677324 -12.918775 -8.064385 -10.05789 10.483465 -1.2642825 -10.807429 4.1213965 4.4730344 1.7096574 3.8147707 4.2182484 16.15709 15.068698 -11.397731 40.945526 6.0500083 13.436513 -21.499006 -2.6072266 4.894534 9.940269 -22.355806 -5.8737636 3.1992505 8.702974 -29.763117 -4.8661814 -16.819796 8.085367 -14.40085 2.829248 -11.531903 31.97227 -11.469503 2.7887785 -22.028461 -8.368172 5.950858 -3.0475318 9.476483	5'-GCAG-3' is a single-stranded DNA oligonucleotide comprised of one deoxycytidine, one deoxyadenosine and two deoxyguanosine residues connected by 3'->5' phosphodiester linkages in the sequence GCAG.
10663	4.646848 20.264364 3.469146 -5.4433904 6.382456 -25.468826 -1.7612795 14.708468 6.828088 12.379785 13.218923 -13.367391 -1.4805168 8.840933 5.9980836 -7.4425898 8.529918 -1.7492033 -33.198692 15.534742 -18.590475 -18.432467 -19.191116 -15.522502 -15.801808 5.9544334 4.4080005 16.821337 -6.5691075 -14.321005 -0.8406707 0.45114708 4.559524 15.99398 18.150164 8.24355 4.280205 18.549843 1.2607644 3.4667633 -13.363067 3.231634 -5.0631447 -7.572132 -18.906364 0.21199372 7.713405 0.032433778 -2.3240097 10.144027 19.734882 -0.42307374 11.395236 11.539417 18.151793 -3.8057978 2.4362943 -0.446374 -7.910207 -13.276017 4.9958744 -11.532045 11.762823 15.56183 -7.305495 -0.58551764 6.283039 2.3968523 5.358236 4.6164365 1.9287016 8.8122425 -20.931892 8.485994 -0.5858437 1.90167 -18.979128 8.875356 5.522809 6.9781356 -7.9059873 -10.653917 -1.5279157 9.051338 2.544769 -3.229418 10.693883 6.9699197 14.68919 -9.860807 -5.2555504 -2.6029975 7.2054067 5.191218 -6.0587435 -0.4568174 14.486206 -3.7623105 4.8136644 1.7496064 9.969502 7.850793 -12.284062 -2.694184 -0.5564879 -3.4398925 0.25306052 -0.19249004 6.811326 21.39617 -16.990852 -5.0125203 -11.746127 -2.7193868 13.593442 -3.102676 -2.0700567 2.5583713 11.782862 13.007316 15.65207 -1.6503316 -25.090717 -1.281215 10.63418 -20.075584 28.568493 14.460992 -4.8379273 19.942465 12.008046 1.9753832 -18.264997 19.632084 27.27125 1.106901 6.98758 0.29604685 28.004692 16.906359 -0.919128 -5.82511 4.2414007 16.844627 27.501215 -22.542873 -7.440055 25.448029 -23.13624 4.437082 16.56871 -0.08019771 -23.628244 3.9676437 -7.185104 6.2032113 20.94396 20.157265 23.66448 -12.417623 -14.876641 0.8346907 -21.837427 -9.286709 7.3095794 -12.31498 31.820856 11.413955 -15.859407 -2.829973 6.4323616 11.079634 14.0878315 -6.4123044 1.8258585 -5.921102 24.738327 9.9488945 -1.4509362 -2.9260485 2.3161423 -4.067706 -7.751924 -1.4033436 15.565783 1.9282714 -2.7495706 -4.712577 2.3524914 -2.4068449 17.16062 10.701266 4.7828403 -5.2698965 -5.44777 7.9453573 4.1705956 -3.309607 -2.6829934 -2.9946272 -9.233037 -10.300279 11.922501 16.526104 1.9300728 3.5611393 3.1606717 -3.463489 12.08908 13.699382 5.5083914 5.068399 -0.12640953 3.6214042 2.934917 12.502924 -6.632463 7.6557713 12.914655 -0.8302486 -3.6389847 -8.026755 -8.740509 9.369521 -15.387755 -10.252056 -5.9404874 3.549154 1.5016221 -2.6483924 0.15051654 12.496292 -7.6594777 -4.9218483 -1.4242917 2.1018407 17.312408 -3.6803193 -4.794626 -5.546811 6.4824896 0.7563661 -2.9432638 -4.364658 12.067352 -4.1462784 1.1408654 -8.846677 -4.306215 -2.7755249 15.254355 8.411233 4.2726865 0.654584 -2.8749857 8.177634 4.8354173 -20.257975 -4.7442665 -3.0621862 -3.4047205 -10.480341 -4.3473363 -2.3248844 5.09813 -3.8068066 9.35228 3.0759933 8.121563 -7.1509175 -0.23923004 7.0742073 13.891713 -1.2024236 22.281298 5.2957964 -4.397539 -13.463748 -1.845644 2.3712652 1.0742903 -5.892909 -6.409972 0.38513088 11.474518 -11.20284 0.4275404 -6.333452 9.278522 -6.5210466 15.162017 -6.1026707 15.15616 -6.4244637 1.8459517 -17.786453 -2.457477 7.755388 8.091535 7.971599	Omega-carboxyacyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of any alpha,omega-dicarboxylic acid. It derives from an alpha,omega-dicarboxylic acid. It is a conjugate acid of an omega-carboxyacyl-CoA(5-).
20843363	-2.1502345 2.2752297 1.282053 -0.96713865 0.25930488 -12.907768 -0.73635393 -0.0992861 3.262291 5.212992 2.0895996 -8.107897 -3.4702055 5.8942385 4.728335 -3.7632651 0.71736014 -5.351675 -16.913628 7.8752007 -7.065432 -7.627349 -5.2818522 -6.2684965 -5.0096254 0.42365897 0.8928847 6.919377 -5.270257 -5.464609 -2.012291 -2.875048 -1.2479134 7.7554126 9.664485 2.2749577 -6.13937 7.4400907 0.3546441 0.95285714 -4.720579 0.1214295 -0.21793738 5.037766 -5.6387897 -1.1444178 3.116006 1.7423911 -1.9598602 13.122433 5.5409803 0.30789682 7.7448554 3.2039309 7.133125 0.504267 -4.3186784 4.4469156 -2.2395074 -2.969347 2.5091586 -8.076438 1.1525787 5.6108828 -5.0852427 0.8940393 2.4958827 2.3434706 -1.2189097 -2.3756728 1.6476046 1.6182843 -6.0094595 0.97056496 -2.019588 -4.7368975 -11.181519 7.907445 1.2003101 4.589656 -3.871629 -3.4122918 -3.2677422 4.847451 1.6538608 -2.0479815 3.0224876 2.5715601 7.094261 -0.8561099 -0.330921 0.5732934 -2.236486 2.9123697 0.3401909 -0.684718 6.7151628 0.61884826 -0.7066049 0.18261525 1.0718062 2.4105778 -8.451966 0.8570669 4.1784787 1.2883296 -1.111557 0.96756965 1.1442696 4.008668 -8.760622 1.9291388 -0.847149 -2.645792 5.593377 -2.7617407 -0.5059353 3.7129092 4.8609447 8.345563 7.789043 1.147064 -7.242339 -4.365122 4.994608 -10.123513 11.301915 5.2353115 -4.4479685 5.468796 4.140297 0.07131797 -5.576649 9.715195 8.230414 -0.56103677 3.7005033 -2.3685496 9.113698 5.94761 -8.033509 0.7106004 0.71412873 1.936076 16.268208 -3.8321028 -5.0188813 8.617045 -6.7201405 1.4907901 4.7411323 -1.4299353 -5.2743726 1.3489821 1.4306909 2.897511 7.708846 5.1941447 11.137856 -1.8869802 -10.676185 1.298483 -6.196935 -0.37118742 3.3856235 -2.7988892 15.4446535 5.276251 -6.052047 -0.4629066 5.151994 8.882626 4.311136 0.10792948 -3.052618 1.5910606 11.1650715 10.294996 -3.1185908 -5.704255 -3.380147 4.5690227 -4.6283126 -0.3291462 2.2831485 0.3627348 -0.21093565 -3.067172 4.309121 2.0443313 6.126244 7.262589 1.7829399 3.2252486 -1.4171551 2.257303 2.284452 1.9278438 1.8274932 -0.34356868 -1.8429059 -5.5774612 6.3585577 8.948449 2.8468661 -0.16441612 -0.9114246 -0.9519255 3.273185 5.4332232 -1.5144184 -0.9490868 -3.5435894 -0.9331527 -1.7734535 5.7747107 -1.9243765 -0.052422345 1.8859516 -4.766094 -3.8318138 -1.309267 -1.7643374 5.581342 -7.195624 -5.008996 -4.312157 2.5052683 1.9982027 3.5691369 2.6751034 4.086465 1.3548441 1.1187844 -0.086137 0.19655788 7.485039 -0.840829 -8.311881 -3.951356 -0.7142687 -3.0951424 2.1363304 -2.4035952 3.4777021 2.8066592 3.9417622 -6.843042 -3.2651243 -0.1986619 1.8778187 4.236934 -1.4290018 2.2983139 1.1694299 3.0827503 1.4378111 -8.715413 -3.6123986 1.2387381 -0.8263851 -4.6061573 -0.36085305 -1.7504634 0.9889263 -2.6322315 4.293583 4.8789806 6.81519 2.8078191 0.11906633 -3.7090774 0.78845966 6.964156 10.9846325 4.251632 1.9346857 -2.8451846 5.6651464 -1.416859 -4.410989 -2.4489868 -2.516656 2.9403157 10.876694 -5.516983 0.8383528 -2.2725782 9.389796 4.3699226 8.635734 -2.5283434 10.727457 -3.1788197 1.4199393 -8.658727 -1.3822256 0.31280297 6.9486322 2.7421696	2-methylbutylglucosinolate is an alkylglucosinolate that is the conjugate base of 2-methylbutylglucosinolic acid. It is a conjugate base of a 2-methylbutylglucosinolic acid.
121596248	5.381758 9.837969 0.0045304894 -3.6742473 -2.5588026 -9.965178 -6.777905 1.3447893 -6.0173965 8.67574 9.601656 -4.2308717 0.7940505 6.8148837 2.6019135 -2.5751538 6.479748 4.501286 -13.264537 5.724487 -4.501703 -5.9921346 -5.0756464 -7.311995 -7.9038773 8.353131 3.6196237 14.626582 -1.9533393 -5.9972935 -1.4104016 -7.4639277 -2.4605687 7.3440404 15.654063 3.9018428 -0.23454991 8.8563795 -2.3285089 2.2859716 -0.5676939 -5.4315295 2.7059684 0.43953967 -8.903298 -1.5810778 -0.44937307 1.3888024 -1.950389 4.493132 7.540073 1.1135789 9.174252 4.1209717 4.5506663 -3.2166727 -1.5432036 1.5531976 -0.80375874 -4.5367804 3.4695995 -8.372934 -2.395734 11.862444 1.2307413 -4.337159 3.7076356 1.9735432 5.9101925 -11.882295 3.3209643 2.178866 -4.9538217 1.414699 1.4398227 2.2956076 -7.1964183 8.6951885 1.8274214 1.8277231 -5.076252 -1.9204628 3.496621 9.013652 2.0339057 -2.6107924 -0.45993233 -1.3045294 8.381853 -7.198037 2.756339 3.458563 6.847143 -2.8743 -5.195408 1.1802986 -1.4604486 -0.28507912 0.6715311 -1.4441649 4.3902736 -1.3806052 -6.6488686 -3.1096869 -1.4142841 6.5995502 -2.5372689 -1.4342594 2.9716852 8.097233 -6.7285867 -1.0234828 -8.501865 -3.6744528 2.7576149 0.4958828 -6.9139686 4.640445 7.7387495 7.5770054 11.978102 0.7583938 0.21273187 1.288248 9.810532 -19.910837 11.013732 11.426086 -8.030029 9.258385 7.573882 -4.7408266 -5.5463576 3.0150354 10.006407 -3.4876978 4.530425 2.7885447 10.398231 5.0949745 -0.23517108 -0.74700856 4.7507334 7.7986836 8.415332 -9.330837 -2.909718 9.7109 -8.363623 -0.9538903 0.16494271 -1.2121849 -10.757564 0.9203534 -1.2143329 1.3533299 2.308786 9.631448 13.032431 -4.1746283 -14.125421 5.2010503 -1.3833239 -6.345152 4.2011967 -0.87898386 6.051236 9.827612 -6.288812 4.2941246 -1.0051881 7.7514305 -1.0418245 2.5023735 -0.87881017 1.1065316 10.890739 5.578725 -3.1859426 -1.6520078 1.0400534 3.5264575 -8.3318205 -0.55201405 6.42588 1.8626897 -4.842148 -3.8210728 5.6483855 6.934249 5.662594 9.429304 0.53970027 -2.416716 1.2363209 8.171952 7.565238 3.79165 6.2720137 2.6079032 1.1373262 1.5133853 3.0885541 2.685703 6.7933636 -3.647063 0.8449236 -7.501772 2.2841096 -3.0820105 -0.25426412 0.731992 3.1937807 -11.203169 2.628587 -0.89643866 0.85436535 -7.2769585 3.528582 -4.4499073 -0.1235285 3.9540164 -3.326773 4.924687 -12.83104 0.26644683 -9.842047 -0.1987834 -4.5366926 5.466939 6.264401 -0.45365858 1.8259355 -2.8996768 3.788302 -0.53549117 11.305651 -2.7108297 -8.875364 -8.513114 -1.2799405 -3.33423 -1.763067 -3.8616366 1.9053197 3.024035 -2.0756264 -1.2531804 -4.777866 4.2932653 11.090108 3.6291475 -2.458611 3.361722 6.1069884 -2.009553 10.664437 -3.2829368 -10.86682 -4.3669767 2.9508746 -4.6661797 -2.65804 -3.2783232 1.085096 0.9854442 7.1094246 -4.5292997 8.737295 -3.0910158 -7.0126977 -0.08441669 1.9847922 1.7399577 3.5454402 11.2896 1.3233969 -0.30397293 2.8093724 -5.5600367 -6.997132 4.572053 -2.6657755 1.7830034 6.175575 2.635604 -5.1273212 -4.34476 8.956211 4.7408533 4.251543 0.6574838 9.120231 -2.5475075 2.4288142 -4.63995 2.3576632 0.39517552 3.8755374 2.7097743	Prostaglandin G3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin G3.
87681	-0.05704941 0.4279142 -0.21114673 0.056973033 -0.03716424 -0.16393104 -0.22083299 0.16746268 -0.19853464 0.12909386 0.5682969 -0.39793295 0.081897795 -0.51430905 -0.08464377 -0.44329333 -0.42753997 -0.4359361 -0.6732809 0.41297102 -0.69397175 -0.28473517 -0.4772287 -0.1116655 -0.19825022 0.56788075 -0.491876 0.017392235 0.31060287 -0.7031901 -0.20228443 -0.38508058 0.1131419 0.8381151 0.9590481 -0.1447101 -0.3242961 -0.105510026 0.8680128 -0.34724924 -0.32094795 -0.5363575 0.008345336 -0.13272256 -0.6149062 0.37106007 0.32197297 0.213348 -0.16823106 0.2232121 0.45961925 -0.17174625 0.36291084 0.032527566 -0.10129252 -0.10205731 0.11956876 -0.6353282 -0.38287228 -0.29250008 -0.07596181 -0.002953872 0.35326007 0.1955206 -0.6379218 0.3679422 0.015575826 0.14276588 -0.34251013 0.12935355 -0.05425784 0.3754446 -0.5434245 -0.42909965 -0.36311337 0.11559988 -0.24323425 0.23849133 0.025667071 0.8108394 -0.1948857 -0.25113273 -0.116093755 0.7904673 0.2584331 -0.2724442 0.4828915 0.0017082766 0.098608926 0.23575144 -0.34349847 -0.1604587 -0.29904372 -0.14246085 -0.3849141 -0.02231133 0.14902428 -0.1342869 -0.0045674294 -0.3008319 0.31272584 0.16561157 0.14145978 0.11757707 0.22789629 -0.32879573 0.5819161 0.028372955 -0.041619457 -0.058454886 -0.32775265 -0.07397983 -0.19728944 0.4798434 0.835321 0.0037895888 0.16121499 -0.20541348 0.71925604 0.19862178 0.21707354 -0.10270161 -0.7141732 0.29217175 -0.25686955 -0.37305602 0.16894454 0.45787242 0.04427079 -0.28883424 0.62122905 -0.120357245 -0.13207039 0.045586243 0.07329922 0.1625991 0.11663152 -0.14476243 0.5905231 -0.2334252 0.38181713 -0.047545522 0.21108821 0.5048019 0.4454515 0.037859794 -0.3157747 0.891845 -0.40751576 0.10207382 0.55652153 0.3621985 -0.5221559 -0.23589966 -0.21331307 0.49409568 0.5104441 0.33597764 -0.11942268 -0.14636093 -0.07859761 -0.23804274 -0.17317104 0.2234184 0.16366357 -1.0042049 0.6743252 0.35024893 -0.4721428 0.49871856 -0.32638806 0.09056406 0.25035876 -0.089325726 0.541062 -0.18315344 0.35293946 0.0522255 0.08386706 -0.51568866 0.15354908 -0.063252285 -0.17100233 -0.4042839 0.027723774 0.2755692 -0.3620021 -0.07860474 0.43941635 0.505201 0.5857122 0.7597671 0.021199375 -0.15605599 -0.5083779 0.6288415 0.1356205 0.030095404 0.71504986 0.31162563 -0.2913105 -0.34146255 0.42844677 -0.117605515 0.14794028 -0.11353723 -0.029776342 0.021129757 -0.17137116 0.32282346 0.007495519 0.3926679 0.016133875 -0.11905049 0.28402615 0.03831434 -0.17170277 0.69470286 0.29575133 0.3430426 0.5742653 -0.33558482 0.20520632 0.19763765 -0.64186704 -0.10168879 -0.67977464 -0.7454516 -0.46942386 0.5552658 -0.13679321 0.75016403 0.021886751 0.29337722 0.3249266 0.18999499 0.49456432 0.2051591 0.47061944 0.32668018 0.23167545 -0.06773631 -0.28435326 0.27663592 -0.58926827 -0.5685376 -0.30826727 0.20271565 -0.6403409 0.15738405 0.28986844 -0.29828364 0.49494764 0.5667267 0.44089046 0.57395864 -0.1275704 -1.0146472 0.42611378 -0.10503507 -3.7029386e-06 0.3340913 -0.18607852 -0.12569618 0.5478569 -0.23056136 0.5706973 0.48297906 0.978734 0.4862271 -0.78659904 0.47601074 0.17151543 -0.020956486 0.51117325 -1.0634372 0.32937884 0.002690643 -0.18303497 -0.5609425 0.1771508 -0.42378345 -0.36362892 0.03536634 0.680696 -0.6768378 -0.34977084 0.5365296 0.12262099 -0.01845017 0.56477135 -0.27063555 -0.075210765 -0.30705073 0.29687896 -0.65680075 0.15044084 0.30829164 -0.08916856 -0.02948521	Hydrazinium(1+) is a nitrogen hydride. It is a conjugate base of a hydrazinium(2+). It is a conjugate acid of a hydrazine.
51351728	8.049684 36.81195 8.749385 -21.485731 1.7080901 -54.582912 -3.4732184 18.730162 6.311593 18.26163 16.225956 -33.3918 -15.5578 1.2931758 0.64128643 -8.944819 10.1566725 1.2028408 -71.11472 30.119652 -32.463745 -49.4476 -24.851292 -43.56337 -25.555649 22.887709 10.640805 38.492226 -14.375596 -27.350315 10.845194 -21.905619 -2.9682925 37.020206 50.681473 16.714592 -19.857828 58.24686 -9.74765 17.596962 -33.425667 -3.6669738 0.596236 -6.868741 -38.169403 -4.323193 -7.788741 20.140114 -10.346035 54.945293 38.092308 3.9028904 31.046915 18.48276 36.89672 -13.461933 2.7991931 21.496363 -9.37128 -16.51363 10.187122 -47.723763 14.294984 58.013924 1.8219373 -0.17410979 14.323143 1.3347657 12.414954 -13.6108 -1.3686318 6.9875903 -41.0584 25.5816 -3.9028573 -4.086563 -34.762363 40.306 5.7962832 16.784939 -42.525276 -21.96221 -5.6173635 24.340061 17.223736 -17.001873 28.745256 15.378036 55.002483 -18.958675 4.5997934 12.892007 9.445325 6.79175 -5.6100235 1.0569822 23.235487 -4.158608 10.580263 7.821708 37.59675 10.525285 -42.547485 -11.675048 -3.9407947 16.532797 -4.6385555 5.8322973 7.8212605 41.030167 -31.339514 16.691774 -17.655748 -2.9788027 37.796265 -19.314192 -13.935911 22.75834 38.075336 34.915848 41.31106 17.09721 -50.36491 -10.447072 24.205471 -67.0318 51.352882 51.283016 -23.182116 32.05971 33.046524 -3.1826582 -44.405746 45.184414 64.42126 -5.9443793 20.033598 3.2244189 71.337814 23.132704 -28.058231 -1.008222 1.6330391 25.21813 70.53723 -60.37858 -23.475954 61.255627 -40.657547 10.063575 22.056263 11.062489 -42.154556 13.086117 -9.952299 24.87972 58.61347 53.01307 72.04367 -12.780217 -59.167324 2.478938 -37.64335 -20.23988 24.564783 -8.732633 75.95523 33.232788 -38.053272 16.326551 25.668339 46.65223 17.695375 -4.9307065 -15.050598 1.6549835 69.98257 43.321396 -37.01746 -38.488297 -14.313725 1.986703 -37.49317 8.336003 28.285328 11.169919 -1.8776768 -9.639343 27.427599 22.345085 25.367455 48.179432 1.2246549 7.213402 0.27852875 19.02349 16.065342 18.886637 14.523292 5.230722 -22.122656 -5.911568 24.750526 37.00301 21.451183 -18.569479 4.422847 -1.4203043 6.52704 25.305355 2.861753 -7.72102 -2.6015253 -24.882076 -7.1504283 13.028627 -25.180763 -6.739997 35.743732 -18.160967 -12.492546 13.820448 -15.805532 36.510723 -62.690365 -14.774982 -33.493748 15.87927 -13.300683 29.931122 4.3639293 15.511735 -10.7378025 -13.163729 5.247037 1.5176904 50.416138 1.724869 -40.94046 -17.01214 -3.3844874 -8.431436 6.7512636 -10.843445 34.1678 5.2013335 1.1058872 -19.866217 -18.49686 10.876893 28.66405 7.424626 -13.5894 18.226503 9.601883 9.295217 19.341518 -48.30592 -23.515343 0.8952258 -10.169179 -27.241308 5.483985 -15.421598 24.014503 -8.65667 16.661734 -9.059897 39.16969 -16.880533 -6.313579 -4.2289753 1.5569254 2.1400177 39.108246 50.55062 -17.652712 -30.887249 25.912971 1.1193359 -12.57325 -8.732327 -4.344066 0.069397956 38.84079 -10.948334 -6.690008 -9.916295 33.56593 9.262372 33.80785 -17.536303 55.90531 -11.328167 10.293708 -60.47525 3.939557 -9.726665 27.644436 28.47271	Beta-L-Ara4N-(KDO)2-lipid IVA is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional 4-amino-4-deoxy-beta-L-arabinopyranosyl esterifying group. It is a conjugate acid of a beta-L-Ara4N-(KDO)2-lipid IVA(4-).
160921	-4.3529763 2.655126 -2.1228013 -1.4631256 -0.25846067 -7.405719 -6.84274 0.5211978 0.14534803 0.57205373 10.383748 -10.068614 -0.34144443 16.448996 7.8963323 -0.21234196 6.051498 -0.096252084 -14.785974 7.3789425 -3.2558608 -5.105664 1.6726379 -5.0943046 0.059338912 -1.8511784 -2.5705624 10.781542 -3.1367233 -2.3770761 1.594045 -1.5560522 5.634044 5.3822994 1.6866605 5.605263 -0.05143164 1.697412 2.4466999 -2.5037265 0.2760894 3.711035 -3.340368 -8.775278 4.0932484 -5.894797 9.380539 -7.4097157 4.0928545 6.856315 7.055066 -1.8055755 4.0713463 5.4326563 -0.77579683 2.6745768 -6.3274918 -5.161515 -6.0037313 -3.1825223 -3.7521048 -3.3333058 -4.051527 3.720508 0.68947214 -2.7445016 1.8376527 2.0293283 0.2798094 6.1047144 3.112917 -2.7437942 -0.797277 2.396099 -3.034479 -3.6607225 -9.092969 13.116965 8.426779 9.156324 -1.4436284 -6.450015 -0.14216691 -0.5009821 1.2640414 -1.0548314 -2.663097 -4.341258 12.648668 -3.776227 -3.40429 -7.069324 1.4633007 -0.49517822 3.8882825 2.2932212 2.7345817 0.53486425 -2.157187 -0.5858897 -0.55136085 -8.74327 -7.976356 -3.6208124 4.585204 3.9575 0.4573539 -7.4832377 3.0283108 0.35471287 -5.438494 -2.3838897 -5.365044 -0.63972825 8.24533 -3.3173573 0.92935133 -1.8758644 3.2774758 5.519504 5.0986805 0.71680623 -4.4565716 -2.2686808 9.105976 -8.193531 6.7633915 4.9437127 -7.267233 2.6954024 3.6962495 2.3209825 -9.435661 3.4160311 11.064886 5.6915355 -1.919729 -2.9216473 3.2587862 8.742816 -4.097293 -3.1400473 -3.7806094 5.58247 11.77225 -7.084583 -1.2789552 0.92851424 -6.5386286 0.43120712 9.369132 -3.045555 -16.083284 3.8087792 -4.85579 3.939026 6.6890106 1.2566067 1.7405046 -8.908957 -5.537694 1.6147493 -2.2191286 -3.6184726 12.630233 -5.2067823 12.660424 8.403531 -4.2752047 -4.4236817 2.6515255 3.5293474 6.0390234 -2.4763305 2.2598848 -1.9449581 5.5162807 1.6972405 -5.11471 1.8263037 5.0357637 -1.4375844 -8.079459 -3.9401774 4.4321985 -3.5375352 -7.7250357 4.7884474 0.6925814 1.6825943 3.789753 -2.1078367 1.4135623 -0.61649686 -6.2955556 -1.2660594 2.8858712 -3.698751 -1.2219223 -1.78232 1.9114715 -7.8721304 2.411366 3.6359181 0.2498313 -0.41416213 -1.7924063 -0.9146419 5.4012322 2.6970453 -4.3448806 6.1441627 0.3392923 -0.16100764 3.9114792 2.3818955 -1.320522 7.5639815 -0.80279374 -3.5190747 3.289459 -10.190936 -5.771099 -1.5264742 -7.0846477 -1.8021678 10.077939 -3.4937136 2.412873 -5.408051 5.1054254 10.624328 1.2190145 -2.8337054 -3.555909 0.1479175 -2.5252337 -0.09528679 -1.0600215 -2.7678397 0.15355605 -6.6041245 -4.9364133 -1.4756806 2.5091434 -1.608287 5.628017 -0.9398517 -2.628596 1.770945 -1.5029595 5.3165216 7.2616677 -0.601978 -4.370378 -1.5605614 2.4385974 -7.124349 1.9453058 -6.457683 -1.4617041 -5.732692 -5.653542 5.589711 -6.8855815 0.024304777 -2.8425634 1.5807304 0.6794676 5.773048 5.647181 -4.629892 0.40066683 10.913512 11.592243 -2.1789951 6.7551737 5.56679 4.1440215 -1.5358949 -11.769976 -7.9290195 -9.506851 8.890686 7.287854 -5.403814 5.207487 -0.089990154 7.291305 0.9303014 1.2090724 0.95542204 9.965479 -3.7598133 2.866631 -4.487082 0.010347307 -1.3349156 2.3305483 6.3278937	Nevadensin is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 8 and 4' and hydroxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
6011	5.665779 4.3553715 -1.8502276 -1.6075017 -3.246609 -4.2674065 -3.8641107 -1.3321558 3.079215 7.222 6.0739307 -4.1572733 -3.0957146 9.976224 1.0606353 1.5492172 11.611104 -1.8898287 -8.881107 6.0075483 -5.2521873 -9.083474 -7.307238 0.5780661 -7.7870255 1.9126778 0.41493097 13.318936 0.46599358 -5.1284785 2.077114 2.4023595 -1.011544 5.6234 10.633745 -0.90432346 -1.5284193 4.524495 -4.9817047 -0.7276882 -5.874826 3.1784062 10.412484 -0.7597553 -0.4603805 -2.3206246 3.26718 -2.2945173 -1.9085604 5.3004045 5.1700253 -4.6067386 5.3630266 -2.0571036 1.7442921 7.7406645 0.16097906 6.486897 -2.438727 0.5980921 5.7739763 -5.1600366 -2.822485 10.012804 -4.0334444 -3.3948994 2.1310058 5.5327063 2.4137995 -4.451914 -5.854003 2.0393116 -4.298483 -0.37306306 5.37628 -5.879387 -2.5523417 8.566405 3.9350905 3.854993 -3.8143125 -1.8174767 -0.86332357 7.216646 2.5090806 -6.8286395 4.616771 -5.365375 9.888008 -5.4616184 4.712571 -1.3876187 -3.4328644 2.4209619 -3.3365717 4.8718095 -1.7851849 1.4119937 -2.8907175 -2.462571 1.2495605 -9.240818 -8.045426 1.13884 7.498987 4.944931 -7.5966043 -7.576278 -6.403687 7.8733487 -8.730992 2.6580522 7.076769 -0.42732298 7.6397934 -6.4054613 -0.111904696 -0.3935025 5.4319215 6.3934207 2.5737503 3.3365295 -3.6506863 -3.3211868 7.5402217 -10.020038 8.993717 3.3235524 -5.348308 7.8017683 2.5713778 1.8006785 -9.238256 2.7584484 8.472119 2.5490677 6.9251366 3.4352524 6.4139037 7.9605846 -4.7573442 0.36837447 0.42129788 4.1024723 -0.03507863 -1.9556208 -5.7879663 6.4062486 -4.650399 0.17809504 -2.9177203 -0.6392005 -5.282085 2.108223 4.168317 -2.6573238 5.824965 2.7292738 5.5584416 -4.4975777 -7.0918837 1.758713 -6.9779434 -2.2988 -10.514457 -2.8592396 9.325348 2.0652375 -4.8226557 -3.418969 -0.74438924 3.9998832 1.9204013 0.6254339 -3.2325053 -2.5947673 -0.89795077 7.3878665 -1.1802607 4.0477495 -3.178222 5.3381286 -6.7731943 0.3521474 4.8604846 -1.1987644 -1.2017006 -0.8868828 3.0331545 2.4283228 6.6753297 6.1917253 4.70698 -5.7409554 2.792234 2.5010476 5.0948567 -0.041979395 1.95776 3.8744726 4.4716635 1.3529935 5.0228386 6.437719 5.573112 6.2013493 2.216328 0.079181984 1.0001309 5.760672 0.5785207 -1.2198071 -4.566387 -5.459203 1.9482421 3.2259316 1.7556779 -4.3840303 -2.989026 0.30282754 4.589067 -5.894845 -2.793286 0.4813027 2.2863662 -6.762967 -3.8631146 -0.089554414 -0.7190998 4.7811484 -1.4026778 -1.5491371 4.7434673 0.1415035 0.43681812 3.1656425 2.9715247 1.0687232 -1.2063006 -7.7715244 -5.6660056 -2.2441742 -4.333648 2.1703327 -4.7054434 -1.1902958 -0.3904335 5.43724 -1.5795913 -5.781191 2.6849904 0.5035927 -2.7335637 4.00754 0.320902 7.4827595 6.0975695 -4.3098207 0.63506097 1.8703626 -6.893773 1.7773998 -4.98611 -0.8527966 -5.5285497 -4.343171 1.5617851 -3.0932724 5.7663617 -0.32484856 -1.5321081 -1.7991105 -4.0754595 4.707876 7.2289867 -1.1552337 -2.1176786 -2.8612533 -2.358271 -6.67243 -9.142828 -4.2473145 1.1236902 2.0114927 -0.96296656 -7.4662075 -11.318102 -2.26409 10.16862 4.148175 0.9268361 -3.800874 11.969718 0.74054426 -3.2839248 -9.934116 2.2041626 -3.6882157 1.1629165 5.5164123	Metholone is a 17beta-hydroxy steroid, an anabolic androgenic steroid and a 3-oxo-5alpha-steroid. It has a role as an anabolic agent and an antineoplastic agent.
11410727	-1.6789604 2.4160833 -1.1208136 -0.099479854 1.5012157 -2.32759 -3.1064494 0.84837717 -3.660464 1.8079896 2.0916736 -2.3659544 0.7836423 3.4137855 1.7030861 -1.4571043 0.712105 0.15563613 -4.17369 1.8642445 -2.8733892 0.9426516 0.23133925 -2.6369538 0.0921686 0.37052158 -1.6874993 1.8394732 -1.2204511 -2.2793374 -1.9548767 -0.33979985 0.95827544 1.8762939 -0.12026452 1.2047744 0.38457507 1.4062359 0.70100313 0.29121053 -0.8994162 0.10580465 0.04265797 -0.41524214 -2.8678496 -1.6151468 2.9409845 -1.4074855 -1.0952631 0.65466475 2.787315 0.49825808 1.8418938 1.168726 -0.9133029 -0.278665 -0.8952832 -2.1008282 -2.9221814 -0.5913439 -0.06949066 0.21871087 0.7104489 0.87496316 -0.6953891 1.763247 -1.6392314 0.027234688 -1.2743173 1.188038 0.06879872 1.9407672 -1.8002667 0.43537802 -0.8462543 -1.0249279 -1.4186157 1.095694 2.1464336 2.4556608 1.955702 -0.7480328 0.6416156 1.3765278 -1.5640779 -0.58362293 1.3012534 -0.9784411 2.345537 0.4176707 -0.9881996 -2.9132745 -0.479438 0.8751832 -0.5111038 0.17226489 0.44137144 -0.39629823 -2.4286897 0.38125056 -1.0847682 -0.6999727 -0.9454031 -0.027056187 0.7443074 0.6873363 1.2935485 -1.5841446 1.6347032 0.88390887 -1.5221161 -1.2901264 -2.497959 -1.8398106 0.5148583 -0.8733428 1.901549 -0.21216533 0.34126756 1.8308444 0.9183742 -0.71092206 -2.2941806 -1.4721411 3.4140887 -2.8435528 2.1978693 1.2528567 0.93369424 0.7300032 2.5624084 -1.2420627 -1.689915 0.55641925 1.2969717 0.90861285 -0.9974506 -2.8490467 -0.6969486 1.1473498 -1.6405513 0.5187463 1.6088974 2.5333009 5.228312 -1.2187722 -0.53297335 0.46347195 -3.189263 0.36976552 3.6207078 -3.779697 -4.8169045 0.9890752 -1.1314981 -0.5085809 -0.17815226 -0.55633235 1.0407721 -2.984582 0.48847413 0.38494512 -2.0802948 -0.80802435 2.667188 -0.25307405 3.579344 1.9228853 -0.3799427 -1.7416254 -0.321873 -0.70070803 2.4970555 -0.27714264 3.1449175 -2.3701591 2.8782067 -0.7227762 -2.7963398 -0.88770545 3.5791626 1.2609736 -1.4452622 -1.7535293 2.4548323 0.8296566 -4.666307 0.80293363 0.39902017 0.03408722 4.7496686 -0.21389383 -0.22266144 -2.2701235 -2.8137834 -0.9546021 0.57589364 0.5922808 0.32368308 -0.8330086 -0.29245317 -4.146276 1.1319268 0.97228384 -0.22689335 -0.10517755 -0.39543772 -1.5891893 3.2000363 1.564751 -1.2113752 4.562593 1.0260085 1.3236839 2.5885394 1.1618162 -1.5688425 1.8489614 -0.122808434 -2.2269948 0.64889085 -3.6844857 -2.1832 -1.6474545 -4.028403 -0.32309198 2.962747 -2.028297 0.087431945 -0.6818781 0.28297755 5.0321546 1.1659459 -1.4396173 -0.23126301 0.5302112 -1.3921674 -0.25527212 0.9471798 -0.64719814 0.1643429 -2.055471 -0.6541873 -0.58612764 -1.7036575 -0.9322578 2.1639662 -0.9379264 -2.2425966 1.9660138 -0.28989345 3.6213713 1.756631 0.20850597 -1.9386683 0.6439055 2.3087533 -2.4978497 -0.25098953 -2.8267922 -0.5634917 -0.86012155 -3.1662805 0.7493802 -1.8494971 -0.94713366 -0.20125945 1.0942945 0.6841816 2.7074153 0.52181625 -0.7230451 1.8313935 3.8558476 3.4392765 -2.3208244 1.6196187 3.231986 0.93534064 -1.4369239 -3.6307743 -3.7785442 -3.40517 2.7450244 2.368514 -0.25905737 2.7593534 -0.4638773 1.8998286 -0.24729383 2.2169547 0.81128883 1.8731784 -1.351259 1.0141857 -0.91428715 0.40667942 1.5526124 0.17235813 0.9141836	(R)-methyl phenyl sulfoxide is a (methylsulfinyl)benzene that has R configuration at the chiral sulfur. It is an enantiomer of a (S)-methyl phenyl sulfoxide.
439988	-0.30913147 5.999308 0.7955974 -2.1255527 -1.7032156 -6.953454 0.9508062 2.0691085 0.3113181 1.0602274 4.0117464 -4.4761925 -0.9918703 1.8956745 -0.7310924 0.2592577 -0.0007842779 -0.7655077 -8.679099 5.1610403 -4.6592426 -5.2920885 -3.697803 -2.8862088 -3.8388028 1.1349477 0.77172667 3.0183043 -1.0572796 -2.54168 -0.007185042 -1.4746102 0.40306985 3.015852 3.937825 3.5894923 -0.9491408 3.8039348 -1.0327537 1.6296637 -3.3443959 1.1213194 -2.295861 -2.3228912 -3.8724275 0.9774742 1.2584779 0.89412785 -2.1025968 3.1031356 4.313591 0.49694267 1.0121796 2.0634122 3.96672 -0.18222962 0.79470754 2.0654078 -1.9816967 -2.7664795 0.3293523 -3.6408942 3.7196193 5.8731837 -2.040701 1.3670335 2.6546261 0.9074616 1.384639 0.3695629 0.42550614 3.8367488 -4.0427876 1.1216094 -0.81562597 -0.7819463 -3.85032 2.4420967 0.09959093 2.4140851 -2.497881 -2.9291418 -1.0798303 1.0373722 0.60944533 -2.709945 2.6333659 3.009594 5.4798985 -0.06995608 -0.827084 -2.0166254 0.40540272 1.3385711 -0.5593122 2.8946586 2.9496796 -0.50128424 -0.41670886 -0.08418226 4.134365 1.2384933 -4.239307 -3.4017966 -1.028672 -2.1608374 -2.2754452 2.1727767 0.96246344 2.7276194 -2.8610353 -3.1901946 -1.6306288 -0.026179891 2.5333014 -1.0633667 -1.6284869 1.2551131 1.8819144 1.9480133 2.5694373 1.6100525 -7.2201405 -0.8122444 0.88109416 -3.1307473 5.0117173 5.798194 -2.2964447 1.5546904 2.468006 2.1316903 -4.552432 3.5307927 6.3076334 -0.2830868 1.863667 -0.3251143 8.301363 0.983819 -1.7020864 0.5775736 -0.09209801 3.1920497 7.444273 -6.9790254 -1.8079885 4.9281607 -1.9910054 1.7858648 2.5744493 0.70794684 -6.2353706 0.55228746 0.9657302 2.9533556 6.4194784 4.3404574 5.227091 -1.5357455 -3.9111989 0.35249797 -3.60964 -1.7716452 0.7290106 -2.5601218 8.35349 0.83885103 -2.9249482 0.6334904 1.6149497 4.16713 3.2083106 -1.4909931 -2.0794888 -0.49889195 8.507532 4.6098566 -1.6474994 -3.1213982 -0.8978436 -1.7473888 -4.4297256 1.4366497 3.3409379 1.1405823 1.171636 -0.6178531 2.3370938 0.40712413 3.2929182 4.86764 2.6622674 -2.0943491 -0.26539475 2.3988757 3.154158 0.6516911 -1.6478604 -1.5551502 -2.7713997 0.27469006 4.011568 3.2482917 2.6980915 -0.00022862852 -0.013443038 0.64859915 2.5442731 3.6049778 2.1549706 -0.32503635 -1.4027529 0.21910773 0.55550134 1.1431419 -3.2739208 1.4711156 5.6961727 -0.96788347 -2.2059283 0.017268013 -1.0136043 4.4324656 -4.118324 -2.1438346 -2.3739371 3.204747 -2.1837437 1.3232223 1.2890646 3.127756 -2.2823296 0.50965255 0.14729175 -2.1450756 2.2506437 -0.9236326 -3.5468998 -1.8947845 -0.25908166 0.24310021 0.4374528 -0.7530488 4.753463 -1.1317744 -2.8009367 -1.6463603 -0.59769213 0.11504493 2.856536 1.4736745 -1.0339035 1.7569233 0.0064044 -0.34196112 0.9505355 -3.842959 -0.1740973 2.6057572 -0.6984187 -3.029057 0.87495357 -0.14023732 1.3521363 -0.44251767 3.34035 -1.1366351 1.992324 -3.970353 0.85861516 1.2769687 0.13780054 -1.6214888 6.07183 4.8638644 -0.9985203 -4.6016817 -0.26839197 0.07578266 0.07530102 -1.3042835 -1.4776502 0.66583884 4.242751 -2.756967 0.16202612 0.10876115 2.4470203 0.0147857815 3.4495888 -3.7389913 4.1853175 -4.083472 -0.8348396 -4.4814377 -2.9877377 0.44959384 4.4694963 2.7330475	3-phospho-D-erythronic acid is a phosphoerythronic acid that consists of D-erythronic acid bearing an O-phospho substituent at position 3. It derives from a D-erythronic acid.
132472350	6.9087396 12.427993 4.720143 -10.974759 -4.3349414 -12.723647 -9.3143215 3.4769828 -15.235615 11.245448 19.883936 -9.249517 7.4300766 1.269357 1.7903084 -9.172811 4.5858145 6.068988 -17.788015 6.8603005 -7.5880923 -7.2686615 -5.1271253 -13.563976 -8.159367 8.568272 9.800898 15.069532 -6.448327 -12.157825 -3.1632702 -10.376846 -5.7131705 9.271006 18.319195 10.629099 1.064707 9.832613 1.9345615 11.132073 0.11714566 -11.806961 -0.63400877 1.0885329 -11.859603 6.8082943 1.0008432 1.2499604 -7.1279583 3.8107545 14.99247 7.710446 8.525443 9.499429 3.540572 -5.2365394 1.0926175 1.2976251 -0.0060983 -6.519419 1.1349456 -10.1946745 -0.036496975 12.564418 -0.0640766 2.5708137 6.007983 -0.2812833 5.70069 -12.279031 9.4053545 2.3821507 -8.723794 -1.5214946 -5.59527 4.159481 -8.610479 6.5241203 3.0244176 6.884747 -6.917504 -1.5581248 1.4374186 14.5351515 4.3688726 -3.7704966 -4.2800026 1.8446627 9.667746 -4.952759 2.5631874 4.154478 7.8067355 -0.12761982 -5.415457 2.708687 -1.4539903 0.44876972 -3.4203272 3.0787315 7.421403 1.3209561 -8.011302 -4.3983126 -7.996979 4.090145 -3.7350628 1.4022963 4.0592155 8.587056 -7.3548617 -4.273292 -16.28196 -6.1470966 -0.18525614 1.2915142 -9.039697 9.07772 8.290728 12.162787 17.595295 -2.9051545 3.7262764 1.3891436 10.92519 -22.448153 14.968869 17.40003 -6.1121864 10.570731 13.96557 -6.0840573 -7.4689364 4.75558 10.695149 -7.573875 2.1994543 -1.9792963 18.969759 4.7411 -1.3397063 -1.2287126 7.7153015 10.908399 13.772292 -19.476652 -2.8542676 12.050571 -8.599379 -2.5507157 -2.4170365 -1.5535284 -14.357969 2.9071448 1.5307475 -2.3744724 0.29489517 11.227535 16.076862 -4.1424255 -16.302834 10.614767 0.12682271 -8.967842 11.552489 -4.7821984 6.0254655 12.617706 -5.8443294 7.2581778 -4.61684 11.480911 -0.14777482 3.3392363 -0.9745444 2.7782257 18.305904 6.0438356 -6.575016 -9.933202 6.86246 3.215333 -9.369096 0.74335986 8.500576 2.9233084 -8.808834 -1.7916633 5.4156694 9.849934 7.4976163 16.565884 2.079469 -6.346276 0.53352594 8.991833 9.631327 4.156899 8.39097 1.0743762 -0.17301783 2.405603 2.8466861 1.1456407 3.0748847 -5.5847497 3.2662663 -6.5021806 7.9100285 -2.4659233 -1.7146485 4.28598 8.90756 -8.014412 7.696361 -3.363087 -1.8296598 -9.487149 7.138054 -2.6779158 -1.8129605 13.713759 -6.9537516 5.0135 -19.988632 5.5649066 -9.015422 -1.4601662 -8.657488 8.552879 4.591191 4.8018184 -2.6682453 -7.3221684 8.128113 -2.4796562 9.767561 -6.793684 -8.090744 -9.535694 -0.28037584 -1.3715392 0.39576215 -7.4555864 1.5787237 4.6042285 -5.395181 1.4209384 -8.759841 14.019535 14.387842 5.570735 0.1810587 4.852094 2.609387 -6.883639 15.168465 -3.3384466 -8.814797 -7.7134376 9.019137 -9.519293 -4.568819 -5.5965056 2.0488384 6.034138 14.157272 -0.5045103 15.550388 -4.0634866 -6.684992 -1.0635935 3.5149038 6.1802034 3.5179532 12.007838 1.7762204 4.8675447 4.605806 -6.6427584 -10.630823 9.68454 -6.777498 3.8422081 12.596107 9.668519 0.34134588 -2.3182647 10.974717 7.270395 13.8466625 4.211769 6.302401 -4.343164 2.1584468 -3.3913872 -0.36693954 4.556324 6.8011994 2.6353862	16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-) is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a dicarboxylic acid monoanion. It is a conjugate base of a 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid.
657180	-1.3553722 18.933176 -3.4728272 -27.224422 0.9692504 -32.67309 -15.129203 10.53947 -17.50844 5.9323564 16.995756 -26.961851 4.134992 2.209193 -0.057543926 -11.953023 4.4163504 0.18447188 -28.458769 16.741812 -27.268614 -11.7370405 -13.234838 -24.468224 -11.1788 3.0508137 12.39967 22.995214 -16.482182 -21.424704 1.2383645 -10.428139 1.6204445 18.710184 11.718417 11.523187 0.60830843 10.166763 0.33547264 22.81295 -9.137607 -1.450511 -2.167234 -3.106951 -28.925076 -8.700794 9.037143 3.3247025 -7.1284456 21.043888 20.924263 7.308459 4.63064 14.001705 11.5839205 -4.3965664 8.812544 -0.93624544 -12.106391 -7.5015006 -2.9400964 -10.815241 18.926416 12.604335 -18.463491 14.7156 12.093694 10.330793 -1.3721468 4.274504 0.34626412 21.757795 -24.12931 -2.172199 -11.229633 -3.4915302 -19.996637 3.5585794 13.214888 30.403135 -20.975039 -14.319679 -9.8375845 23.70172 13.459962 -13.604997 9.114342 7.703624 29.229647 -4.4303365 -4.1228323 -3.350315 -9.627669 13.645347 -5.2376037 8.382897 -2.1070802 -1.2889129 -22.231628 6.3115554 3.4039524 -0.77762246 -22.765932 -15.336459 12.685301 -10.736093 -6.651155 -8.031478 -5.11508 24.666862 -20.584509 -20.548222 -18.51544 6.2501035 16.575266 -15.61266 12.593402 15.953859 11.367661 24.790121 9.91777 -3.4765465 -19.522297 -0.18612216 24.212526 -30.531208 37.45819 36.104687 4.3968945 15.370191 39.806362 1.9312569 -30.997162 26.455263 26.870687 -3.7981513 -5.9341164 -9.620434 36.05314 11.53772 -7.190757 -12.985501 8.261996 24.880688 33.40733 -35.224365 -5.8366055 18.552755 -30.646976 1.3054396 13.634786 -3.2470222 -26.582731 7.486426 -4.501579 -7.55681 22.688053 10.520773 22.35358 -20.467297 -28.263668 2.4920073 -20.414377 -25.454243 10.498689 -27.077583 42.37403 13.508094 -15.547363 -6.475876 -16.448517 14.654603 14.056543 1.0816247 1.0619422 -17.822226 29.91367 31.517204 -35.743053 -35.34736 26.934498 -4.1391945 -17.221403 8.517228 24.736256 3.5842574 -14.010947 9.752846 8.013797 19.985851 37.785553 19.798475 8.1519985 -16.936283 -17.47507 2.6085846 13.919428 5.952187 3.7442498 -5.600816 -4.2925663 -29.2509 9.718476 18.952961 -2.994631 -0.77417946 18.042969 10.677108 20.367863 21.361557 5.2766438 8.829774 5.8965435 -3.5638607 14.685697 15.275561 -21.81469 0.2108474 3.6479778 -0.5105339 9.1832075 -7.3733125 -19.136478 0.38937107 -32.359993 2.176795 0.111079566 -2.0152674 -18.762209 10.378202 -2.9686968 8.818738 -17.584288 -10.356991 9.376841 11.761448 11.284192 1.2099676 1.1972296 2.8144836 12.733818 -5.317621 -8.502527 -4.915189 5.20412 -14.705883 4.647428 0.76349217 -15.293358 13.067598 26.823994 17.026234 1.8844965 12.554183 -16.884705 5.73633 26.34285 -18.127792 7.7983503 -9.928989 1.9421449 -17.44603 -15.653212 3.703241 -6.289674 0.13984016 5.0537796 15.577009 21.971312 -3.2697127 -5.093753 -2.4581945 5.1633763 24.591639 32.03474 -16.251131 3.2915406 8.612622 -10.842692 -7.278971 -24.204205 -9.205525 -10.989171 16.5636 24.78476 -9.852925 3.3597343 1.5502365 15.604337 -7.761428 29.897741 -1.8380103 23.729048 -14.634567 -4.9740973 -22.597614 5.7294683 -1.3760949 12.543759 12.700367	Leuprolide acetate is an acetate salt obtained by combining the nonapeptide leuprolide with acetic acid. A long lasting GnRH analog, LH-Rh agonist. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has a role as an antineoplastic agent and a gonadotropin releasing hormone agonist. It contains a leuprolide.
5364495	1.846792 3.2169824 1.0064285 -4.2345223 0.3306219 -2.3899314 -2.579276 3.9198444 -5.437769 4.723337 5.6153817 -5.1272836 2.6613765 -0.45098987 -0.37412804 -3.1715884 1.4052196 5.1812806 -7.351506 -0.76344895 -2.2946157 -1.7722472 0.2862764 -8.559739 -2.6125166 5.0729694 0.63915765 8.146563 -3.990619 -4.1990247 0.3933264 -3.5889726 -1.1227312 4.269635 7.5791583 5.475288 -2.456825 9.029813 -1.5904429 4.589868 0.20101647 -7.774887 -0.6003339 -1.4935822 -6.830694 2.0496035 -0.659606 1.5415001 -1.0211835 3.67856 5.050014 2.8416102 5.4820647 3.6150532 2.098925 -5.4562287 -0.6529969 -1.1117439 0.62988853 -2.7104766 -0.8598585 -6.9775577 -0.24169523 9.470326 4.1321726 1.071404 -0.33359158 -0.91319245 3.7060695 -4.33612 1.0494096 -1.711967 -3.2620287 3.6865833 -1.1314431 1.5720284 -0.7745908 5.033187 2.219727 1.0128126 -4.741853 -0.3149175 1.5210513 6.0918083 0.5716081 -0.22061408 1.3341523 0.51891303 8.087813 -5.3760777 2.0180364 5.1002007 5.8757534 -1.8103324 -0.37661737 -1.4701208 0.39696145 0.0061755534 4.231791 4.1780024 3.3741784 3.0350897 -3.8513176 -0.40317267 -6.1718864 4.4659123 1.0925657 0.8906493 3.826857 5.5840907 -4.2509465 3.275949 -7.638738 -2.2854996 -0.52114886 0.04819587 -2.3589647 3.8683324 4.61088 7.6048126 9.228976 2.6292508 -1.1785703 -0.17132123 3.7723148 -12.69069 5.348828 8.206701 -1.0100614 5.4520507 8.578603 -5.749414 -2.969018 2.3208838 4.6341553 -2.9282923 3.5125322 1.3457416 9.2201185 1.4403135 -4.3832026 1.0705504 0.81442034 3.6677794 6.5072155 -10.70717 -3.500265 7.47464 -7.1110873 -0.25228038 0.70134693 -0.889622 -6.475949 2.0048418 -2.743505 1.9848865 2.6571186 6.266391 10.817024 -1.2630968 -7.860589 3.848747 -3.0134437 -4.9991803 6.2701154 1.0607891 1.8992664 7.6187854 -3.4381502 4.732881 2.6224048 6.5251493 -1.2596306 1.3358817 -1.809402 0.0026664138 9.003237 2.4064875 -7.8395443 -7.851906 0.61908036 1.4998137 -2.877648 0.5254624 5.3713355 2.8621705 -2.0518773 -0.38254905 3.6912923 5.3886027 0.77043283 9.540749 -1.3531358 -0.8324981 0.5579525 2.5376432 2.0346618 4.335082 4.3712053 2.136391 -3.8668735 -0.13044672 2.590493 1.1790173 1.5040643 -4.613422 0.39947754 -0.5401438 1.0679057 -0.47033423 -3.791222 1.0707049 4.8182483 -8.034101 1.1038909 -3.3287828 -2.4559143 -2.475894 5.7896104 -3.5548742 -3.1351612 6.1009607 -4.048085 3.6371756 -12.429557 2.922508 -4.4426746 -0.9665634 -4.4627924 4.7901897 0.6416136 0.7623735 -2.4242594 -2.895619 0.95978355 0.06656502 7.553241 -1.810257 -3.5810945 -1.4629434 -2.4166636 -1.9370813 2.6146343 -1.7874156 1.0044626 3.748848 0.63813 -0.8578475 -3.4231575 7.9123554 4.786474 -0.9911923 -0.29173046 2.4798129 2.1160128 -3.4642668 5.7644744 -5.0030203 -5.170022 -3.0462513 1.5723705 -3.9230993 -2.3302736 -3.642367 2.9595516 0.9410168 2.4515815 -4.3291845 6.209878 -1.3640603 -4.1228333 -3.5220227 -0.17303157 1.4663783 -1.0427128 8.517697 -1.7509019 -1.2066739 6.197466 -3.9796433 -5.4595804 1.013643 -3.2731445 -1.09696 6.313284 3.941951 1.0895866 -2.01336 5.4035153 6.3769774 4.4519114 1.7256913 3.5792208 -0.16448584 2.5259328 -2.4460976 3.839115 0.54697365 1.7740519 2.6303205	(Z)-hexadec-11-enal is a hexadecenal containing a double bond at position 11 (the cis-stereoisomer). Major pheromone component detected in the whole-animal male Helicoverpa zea antennal preparations It has a role as a pheromone and an epitope.
137333846	6.8321624 5.4023175 -0.847539 -5.1973796 -7.8001347 -4.4137692 -4.639194 -1.584573 0.87206143 10.553583 11.338911 -9.868457 -1.3118838 12.998343 3.2463338 -1.3648149 13.993413 -3.36756 -11.541074 2.8523436 -4.971078 -11.498596 -9.707447 -0.6804255 -11.814338 2.218331 0.6377403 20.409698 -1.7091522 -7.490736 2.4366899 2.8818 -2.7356253 6.977342 15.587771 0.72771466 -2.0192225 5.650743 -5.605664 0.16199383 -4.5933075 1.5177615 14.215566 -4.596158 -5.2752132 -0.8473633 1.8015628 -0.39403114 -3.345975 4.8061748 7.952169 -6.543311 5.202048 1.6935318 2.892599 9.818901 -1.5455023 9.172652 -1.8125192 -3.6264627 9.775732 -10.518004 -1.7191576 17.931494 -5.75154 -1.6721691 4.2659883 3.0472639 5.3712263 -6.4450254 -5.954693 1.6659056 -11.072469 -1.4142799 4.6554737 -3.9625566 -1.2016581 13.480565 4.698821 4.4560413 -5.427293 -1.9030856 -1.9540207 11.107137 3.4354327 -7.8822803 4.3518615 -6.911067 13.97503 -3.7249212 5.4208465 -2.2951176 -3.2810898 1.9035524 -2.3322902 6.817333 -0.00022664666 4.0248637 -5.730456 -2.9149384 3.1102421 -9.503823 -8.851349 1.7278808 4.684029 7.9168186 -8.602155 -9.453308 -3.5450644 10.626437 -10.567934 5.830881 2.0347822 -1.9166186 7.541073 -6.8941946 -2.029902 -0.49594656 7.86403 12.398054 4.752679 5.941933 -1.8490124 -0.9399583 9.681802 -16.064531 12.217302 6.4509788 -5.0615115 9.574289 2.6214602 0.8715082 -12.852175 3.0361562 10.169973 2.1019437 4.866021 3.9016924 15.257429 8.152729 -8.701078 -0.16912138 2.5505662 6.888759 1.3496996 -11.513611 -8.898206 6.226436 -6.754528 -1.5855764 -8.559668 -2.448805 -9.508515 5.6207905 8.910959 -2.15658 4.3015103 7.053938 11.873459 -4.3174815 -7.7188196 3.7161338 -6.1157126 -6.595723 -13.76312 0.30366564 9.710276 3.5239928 -7.2741966 -4.486144 1.2433622 10.083725 -1.0314636 1.3819141 -5.528029 -4.293826 1.0268023 10.451088 -5.6208806 -1.5453894 -5.609789 6.351839 -9.269086 0.73056823 7.7635245 2.221634 -4.754572 0.8808466 4.1739306 3.0840297 8.376922 8.831038 6.983875 -8.967003 6.1566095 2.5108106 10.733735 -0.62795895 3.8031077 5.444858 3.719822 5.1702604 7.042737 10.641636 5.6109557 4.8058395 8.051955 -1.4817911 4.2774487 6.4523487 -0.76590955 -2.3501415 -8.369029 -11.374693 3.460736 1.1736989 2.7747712 -4.2673078 2.8153048 3.4813285 5.5063324 -3.664263 -6.4811144 -0.05030188 -0.4554171 -8.393655 -5.868719 2.9207184 -0.2948627 10.457154 -1.8431926 -0.34795952 3.2631989 -3.6566086 4.396028 3.1528387 3.6682143 -1.7528243 -4.1894116 -13.027027 -7.137951 1.1777056 -5.149811 1.897254 -8.107085 0.1530845 -3.2933037 6.6196833 -5.81332 -3.4722238 2.8583226 0.61990374 -2.0764782 4.2033825 0.9454094 9.084255 5.744355 -4.1014996 1.459693 1.4616973 -9.199725 0.08129242 -7.0455346 1.0846398 -3.8114471 -3.2088795 3.5133255 -0.08913845 7.3690443 -3.6753483 -1.756616 -4.3197327 -5.360767 11.319877 8.157223 0.59716165 -2.4991422 3.723017 -1.2629831 -7.1464024 -15.221598 -0.8803775 -2.7999897 0.38164848 1.5024512 -7.24118 -14.204321 -0.47502366 12.796272 6.9147844 7.6048794 -1.5357966 16.693413 3.3519335 -6.672377 -15.158222 0.3437945 -3.142446 3.7933154 6.616598	4alpha-formyl-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 9beta-9,19-cyclolanost-24-ene-3beta,28-diol in which the hydroxy group at position 28 has been oxidised to the corresponding aldehyde. It is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid and a pentacyclic triterpenoid. It derives from a 9beta-9,19-cyclolanost-24-ene-3beta,28-diol.
117964	6.0944834 6.467623 -2.5979955 -5.747897 -0.29271838 -0.6196736 -6.0097218 4.1631675 -4.649894 2.5060387 6.543039 -6.8907933 0.2925034 5.684181 -0.24182658 -2.4545863 6.6543493 0.8490613 -5.5561686 3.6824641 -3.3502944 -1.3182404 -4.310893 -4.787657 -1.0280225 1.20337 1.6129605 8.089863 -2.8671818 -5.7124586 2.2080767 0.5992839 0.6992812 6.01401 3.3100648 2.615015 1.8333267 4.011681 -1.1192092 1.3263308 -3.3274748 0.37877154 5.4915204 -3.0471103 -3.0254922 0.55001366 4.447763 -2.9860137 0.22254583 3.153286 4.593312 -0.15210076 0.4842986 2.3517814 -1.15895 -0.09668189 1.1578902 -1.9369079 -3.6782923 -0.70544934 1.9423189 -2.8688533 1.1182355 4.381832 -1.3275437 2.0621653 -1.3490924 2.064717 0.41547072 0.6173606 0.4030812 1.1626861 -3.8679137 -1.4496434 -0.68182933 -1.3567635 -1.4420276 5.509469 6.0909705 6.047072 -3.9853075 -3.1794086 0.022318296 6.7714887 1.0221273 -3.9825404 2.0384235 -1.7345939 9.835832 -4.7018566 -0.57441354 -0.01673095 -1.939112 2.9725177 -1.2223482 5.2848473 -1.336346 0.4922229 -2.1873677 2.8541887 -0.8025133 -5.8144097 -6.312231 -0.13863999 1.4177849 1.6048244 -1.4667804 -5.2368383 -1.0187529 5.5237083 -3.5644734 -0.2966236 -1.8921015 -0.5517508 5.656393 -5.042369 2.4528084 3.0969498 2.39045 6.049135 1.3206403 0.9603725 -3.3193479 -1.0191845 5.836763 -8.054791 7.709834 3.545318 1.727257 5.3580737 6.27144 0.94496334 -9.7128935 6.006381 6.578041 1.0153315 1.686607 0.8093455 5.7771072 6.50017 -1.4992169 -1.5129244 -0.6684037 2.9404418 6.1196246 -6.876204 -4.94541 7.796276 -5.1785984 2.016701 2.2054148 -0.8955635 -6.1418176 1.30309 -1.9867129 -2.0506167 3.0860624 3.4373071 3.4629736 -4.4951754 -5.203666 -1.6668828 -9.58872 -4.3162713 1.1775488 -4.721772 8.216525 6.5095596 -3.0082004 -1.4298519 -1.9631869 1.1594465 4.478968 -0.6949055 -0.2328755 -2.6095052 3.3000574 5.851062 -7.214031 -2.3175504 5.756328 1.2794553 -3.186348 2.398902 3.8897202 1.0480485 -2.3121457 2.2719588 -2.515021 3.463651 5.661279 1.9520413 0.6981013 -3.0786662 -4.232936 -1.4102564 -1.0685344 -0.81964076 1.502846 1.3098615 2.1366935 -5.1560836 0.78895354 3.1918707 0.4063243 1.5444392 1.7979307 -0.025008574 1.774983 5.559428 -0.3732214 2.4962456 1.3755538 0.80788004 3.5376124 0.64869255 -2.579848 -1.6561928 -0.8477419 -0.72349983 3.5962667 -3.0812728 -6.005377 -2.812993 -6.0693626 -0.6040319 1.7146417 -2.7393534 -1.8160671 -0.13694444 -0.6375478 2.8642077 -0.83492154 -2.3559341 -0.34488747 2.9251218 0.4793663 1.7453319 0.38988265 -1.2638335 1.0082592 -4.9881325 -4.14567 0.12199752 -2.6548684 -2.362901 3.8772104 1.3248262 -5.221657 2.78051 3.974799 4.810566 4.9759016 -0.555039 -2.6067615 1.2386178 4.1236 -3.7230034 -0.123298965 -6.5592117 -1.624764 -0.443779 -4.2921314 1.6803584 -3.5983212 -0.5157657 -0.9588721 -1.4697286 3.2618396 2.859355 -0.015137646 -1.5904009 0.7333012 4.378031 6.3729906 -5.3535357 -1.4502116 1.1448029 -1.2031341 -1.6001432 -7.637619 -4.661808 -3.7535725 2.5569994 3.2725198 -2.998191 0.9738046 -1.6328144 3.851211 0.35366926 2.695599 -0.15450776 7.678828 -2.917859 -0.4487837 -8.1097765 0.9532112 -0.030909367 -1.0868026 4.4004903	Dextrobupivacaine hydrochloride (anhydrous) is the monohydrochloride salt of dextrobupivacaine. It contains a dextrobupivacaine(1+). It is an enantiomer of a levobupivacaine hydrochloride (anhydrous).
139600836	-1.3674613 24.399607 13.264461 -17.21984 1.0053287 -48.377884 -2.4774003 7.6536975 11.785756 14.8685665 12.963011 -23.112642 -16.762089 6.4536667 7.103182 -10.890612 9.108905 -8.298149 -65.06438 23.294664 -22.94235 -39.839924 -23.820303 -32.94575 -22.594799 19.31794 9.197915 27.996155 -7.260007 -23.435104 8.939065 -16.190943 2.138388 28.84976 46.602158 12.41357 -19.752138 44.291092 -1.7268351 12.40417 -25.925268 -7.5415945 -2.6625948 -2.1836324 -23.462498 -0.12976252 -6.9838176 22.273706 -6.434484 53.734085 27.998737 0.39114577 30.485893 13.644334 37.285286 -9.900246 -2.757155 22.538832 -6.867212 -12.397761 7.460412 -34.777344 7.607274 36.382496 -2.9130259 -0.64880574 11.201641 4.512861 3.2816174 -18.593824 -0.0063811988 7.692078 -29.830088 16.780594 -4.2869587 -10.220031 -35.47483 33.147446 1.6948078 9.054846 -32.763367 -18.064886 -8.318651 20.05894 16.801065 -8.319494 24.520744 11.069043 40.912365 -15.928194 3.5220819 8.090225 8.040901 5.1686177 -1.801791 -6.0327964 18.575787 6.1851773 5.420354 5.7616606 30.696327 5.780119 -36.80715 -5.0679383 5.387971 15.081475 -3.1891537 8.7732315 8.487565 27.707525 -23.923014 18.740253 -7.602205 -7.9550476 34.02415 -21.599377 -15.821813 19.227205 31.824656 33.720425 36.916927 15.14509 -35.756973 -6.7671533 23.462906 -64.12035 44.279305 38.397114 -23.139696 27.997368 19.809391 -0.4040496 -35.443993 41.6684 56.353622 1.3766118 16.338768 -2.7015605 58.992966 25.753035 -27.94678 1.0564861 9.598255 20.137129 63.602448 -45.949875 -24.90948 52.447727 -38.888855 5.713077 20.301268 9.500328 -33.211056 15.077548 -7.0371194 16.80095 47.109722 40.718872 65.61989 -11.783812 -54.20218 3.8761408 -28.633326 -14.863097 24.621302 -2.5538561 67.519295 29.37608 -31.268515 14.061879 21.53162 38.892395 14.659774 -5.687386 -13.377618 0.19087578 55.109028 39.20819 -29.64577 -29.169205 -20.070675 6.0881743 -30.56787 6.9918957 16.45971 3.0101542 2.4072716 -13.874111 18.682533 15.040071 19.293205 33.791508 0.6222538 9.427315 3.5915337 18.682638 9.296123 14.460555 14.858684 7.1298075 -7.2463565 -2.754842 18.090927 33.501858 15.881845 -15.813751 -1.7764311 -0.3887949 0.16254704 16.495848 0.1623899 -7.2072005 -5.7787976 -23.56696 -8.391354 17.098495 -17.487804 -3.4236906 26.089193 -17.165215 -8.685835 9.63587 -10.101512 29.191738 -42.277992 -14.216527 -29.029161 10.1432495 -4.6491127 26.64154 0.29702586 8.198158 -4.4728513 -5.776439 0.13329893 0.091506794 38.65563 0.77966624 -38.635075 -14.185489 -6.253464 -8.082745 5.140619 -10.876151 25.46312 10.68132 4.225729 -18.731936 -14.148079 11.258848 19.748413 5.8446603 -13.132878 17.001999 15.66648 7.8411565 12.637641 -40.11038 -24.801588 0.36305606 -10.274332 -23.93518 3.2504919 -9.601139 14.631259 -9.334138 17.551716 1.1619322 36.11904 -13.693652 -5.3294125 -4.7714443 0.40941754 6.019725 34.720783 49.260635 -11.302739 -19.619368 26.57445 6.312462 -8.864916 -4.36025 -0.08853023 -0.16076365 38.193275 -10.917772 -12.267242 -6.343356 37.406307 17.103874 27.281181 -10.828132 49.816677 -6.9806747 13.515997 -46.152752 2.1489637 -7.89231 25.755638 17.65261	N-[(2S,3R,4E)-1-{[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosyl-(2->3)-[beta-D-galactosyl-(1->3)-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-D-glucosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadecanamide is a ganglioside derivative that is gangliosde GM1 in which the sialic acid residue contains CH2OH instead of COOH. It derives from a ganglioside GM1.
72193645	-3.0383496 6.374562 -3.3047762 -5.0820847 1.2935927 -18.18414 -5.695291 2.335273 1.4498239 3.5236917 12.128138 -13.81594 0.7208699 21.031454 15.531719 5.0883946 13.260256 -0.8587351 -24.5608 10.409287 -6.436447 -15.951043 0.6076231 -10.97362 2.0878272 2.273356 2.5163803 17.760002 -2.273114 -1.0985315 1.8368374 -4.295602 9.640804 10.6437235 4.8998747 2.8835592 1.8890148 4.4665604 -0.22002186 -7.4162917 -7.6781135 2.526633 -0.3896159 -12.35286 5.751594 -6.3013716 14.127769 -7.3309383 5.355249 19.891127 10.861156 -1.4869344 8.203614 5.10449 0.2007296 8.136407 -17.25608 -2.099122 -4.6967816 -3.6498353 -4.8808055 -7.1839185 -4.0466366 5.7769055 -0.4498488 -8.0269 5.034817 6.5838947 -3.8362327 6.2627273 7.8088155 -1.5823652 -1.1228827 2.1267974 -1.9728143 -12.030852 -15.613545 22.068287 16.602242 10.2204685 2.9909222 -8.717544 -1.8457772 -1.6681553 3.4692924 -5.1321573 -0.69366956 -7.3780017 20.457886 -7.4817305 0.0851607 -12.000416 -2.4078784 0.3563419 2.4334073 4.320713 4.527535 3.784836 -9.595663 -2.1206608 6.2429814 -17.151623 -18.494787 -2.4862804 14.879666 4.086749 -4.4070497 -5.2909184 5.0752177 -6.191681 -10.086927 -1.719237 -0.5976802 -0.543376 17.775812 -11.973276 0.28920886 -5.0472617 6.540026 14.181944 9.727954 1.6847261 -12.206703 -6.1260242 16.292673 -16.255518 10.881135 10.724175 -13.357103 6.621111 1.3537673 3.2771063 -17.556576 -1.2120285 24.460468 13.332336 -1.8452641 -6.8602886 10.217606 16.122137 -7.8942747 -3.7925475 -1.2944272 9.218651 20.268215 -13.623565 -4.285578 2.8045537 -15.846616 3.4711545 15.940782 -3.8024945 -29.229982 6.7663784 -6.932364 6.735756 17.685413 3.0543392 -1.5877569 -15.817296 -9.7547455 1.6801796 -1.1245108 -6.8077335 12.829523 -5.2420244 26.568403 9.28248 -6.092035 -12.956776 -3.0178833 6.398517 14.5483 -5.0125666 2.1715164 -1.143559 6.455339 5.012052 -6.3716497 11.464125 3.8766048 -4.3057027 -21.756605 -7.918167 7.5771403 -6.8359 -6.345554 0.55617285 0.074263215 5.171582 7.04947 0.87368065 2.812039 3.5180335 -14.825321 2.3313708 9.684426 -6.375256 -2.523253 -1.9886168 7.579613 -15.854053 7.4483066 8.72491 -0.52932626 -4.228147 -3.9618733 -4.695873 8.660031 5.6798353 -1.1356108 10.216307 -2.7851439 -6.680344 4.13912 3.1479113 -0.6395019 6.504553 -0.2653808 -9.264284 6.319974 -16.148409 -7.9361405 1.0947056 -11.011023 -8.607977 6.9035015 -4.418061 2.1783977 -8.374169 12.897818 13.610303 7.0419154 -0.36350125 -8.753103 -0.1606478 -4.2113614 3.1593251 -2.102138 -10.241301 -0.12357874 -12.434834 -11.2661915 0.97891915 7.1709423 -1.9141793 1.1308794 -2.2137175 -1.6016436 1.3896301 4.072692 16.204948 1.5260696 7.357345 -3.8838463 0.7297067 4.456113 -16.604877 -0.98590565 -5.246231 -2.8671734 -10.6495 -7.666169 4.7054887 -15.825862 0.51344967 2.4023402 2.6559274 3.728277 10.239145 6.5704956 -6.1044035 -1.3627896 19.21495 16.163122 -1.9242991 8.844792 9.163096 5.958498 0.25852126 -18.950703 -10.99522 -8.630219 10.232665 14.312342 -14.876493 1.5474123 -2.821408 16.787745 4.718268 -0.8152308 -1.6002215 16.445171 -1.072826 3.0779748 -13.624643 8.729571 -10.912216 7.036191 6.977406	(+)-gallocatechin-(4beta->8)-(+)-catechin is a proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4beta->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-gallocatechin and a (+)-catechin.
44140588	0.7325548 6.2262616 -5.0657806 -10.119903 -7.690374 -7.5332613 -9.436651 5.9709425 -0.18785721 2.158977 17.469788 -16.530642 2.9080958 15.311231 6.8262696 -4.9982514 15.898962 0.3512179 -30.27902 8.165728 -14.708566 -15.786171 -0.91870695 -19.865286 -8.87241 1.3527713 0.2727298 29.61031 -7.4627743 -14.876983 0.102235645 -9.858472 9.786677 24.196032 10.750562 17.334753 3.1889389 14.068817 -0.49699488 2.5934353 -6.307318 -4.0050383 1.4119616 -23.077469 -5.171849 -6.721116 17.312073 -12.773999 2.4247031 12.498153 16.221468 -1.8269714 17.483828 12.5695915 8.742591 10.246115 -5.128603 -6.3967586 -6.1882825 -8.412213 1.4686459 -9.645222 1.9854655 22.424728 -1.0877291 -0.8065531 10.058588 6.5283666 -0.8280903 9.159084 2.124024 9.03628 -11.972474 2.5209715 -4.395706 -3.083032 -11.826914 16.353325 23.192562 18.367641 -1.8202304 -4.1535616 0.067935705 8.006922 3.2700822 -7.0913315 0.4091554 2.8134422 29.317764 -6.3794107 -6.7802043 -5.5354896 3.896358 5.702022 -0.20929481 11.334741 5.5640917 8.04524 -3.3236718 6.9135847 8.309069 -9.082491 -11.470828 -2.3890858 -3.815266 3.778332 -2.878384 -4.2917233 5.149381 14.730806 -11.940969 -7.9059215 -17.294735 -8.667586 4.203898 -1.643384 1.878036 4.0481825 1.0718968 17.775234 11.022507 -5.1277676 -8.674321 -3.6126938 9.560652 -24.165775 22.887892 11.531128 -3.0042477 15.518705 16.611523 -11.710667 -24.958555 13.018001 19.68919 8.582884 -2.3955576 3.6920733 21.1898 12.209125 -15.067548 -4.0667586 -5.180056 5.438384 19.264454 -33.07071 -12.368259 13.684828 -19.123556 1.0465226 9.127359 -9.240319 -27.699015 10.0132475 -2.0730634 1.5046659 11.606 8.111886 7.747262 -12.579651 -8.538735 2.4840446 -15.191375 -14.009453 6.75457 -5.099958 27.16409 22.287579 -15.248853 -2.0289798 2.510534 14.212692 11.355673 -2.3086636 1.511713 -12.228792 17.72183 9.700867 -16.15423 -5.2305984 10.764504 -0.7078417 -13.758981 -4.931998 9.97244 1.5002542 -18.795055 15.890321 1.0406904 7.0372367 15.675311 11.580821 0.0066554025 -3.1805584 -0.17382775 -4.3285313 6.4422565 -7.1150336 2.318723 0.061693184 -1.4951572 -14.044014 10.143497 10.116315 -4.9423246 -1.3481338 -3.2324393 -5.428861 8.412353 2.6050847 -6.313974 12.041501 6.101756 -4.2502847 7.911652 4.8000345 -9.85524 7.4132533 5.992643 4.712392 9.272258 -13.517296 -13.569613 1.4500089 -22.058384 -5.1111856 9.689682 -10.442177 6.6723924 -3.3844151 15.427977 22.914139 2.2082224 -8.779626 2.6332781 4.401952 7.658126 1.4409441 -4.1942873 1.7612274 1.8723605 -7.4533916 -1.1849365 0.45789152 -0.8336654 -0.7840737 13.733448 0.7247922 -14.13285 0.08302694 8.049828 14.69225 13.448169 -1.8202527 -10.923234 -5.9162436 10.542223 -8.011065 2.5736477 -11.05014 2.9275906 -4.7445607 -8.927433 1.4490083 -7.2308655 0.36294824 3.0155683 0.07739696 9.888965 2.3326576 5.1869144 -12.855225 7.3953667 22.067163 24.516146 -10.903727 0.26825613 11.244213 -2.4801872 -6.8848133 -29.525476 -11.175548 -19.983454 11.177814 16.026112 -1.8765576 1.3070066 -2.0753915 15.362876 2.1365309 14.86438 8.7999 18.968142 -14.786551 7.9073515 -17.5537 4.562652 12.704933 4.7343497 8.905112	Yakima yellow phosphoramidite is a fluorescent dye having an absorption wavelength of 530 nm and an emission wavelength of 550 nm, derived from fluorescein. It has a role as a fluorochrome. It is a xanthene dye, a phosphoramidite and a pivalate ester. It derives from a fluorescein.
50899854	5.765366 5.925303 -3.4419358 -4.258249 -7.055463 -4.8387284 -4.879584 0.17367622 -0.66327983 9.152073 6.954258 -10.137054 -0.6655402 12.165981 1.8629184 -0.21176799 8.964222 -3.7227497 -9.169805 5.295595 -9.218556 -9.489442 -9.935907 -3.2607157 -10.697299 2.5917814 1.3005314 18.909035 -0.669468 -7.4348927 1.8965095 -0.004829347 -2.6023755 7.420227 13.522136 1.0012835 -2.6246727 3.182687 -5.4435697 2.0265133 -4.926449 -0.41837266 11.143389 -2.1686316 -4.2114186 -4.7225423 4.298047 -1.2653904 -1.8679285 5.816131 7.5334854 -3.8448718 5.6749144 1.8171893 3.3809617 5.7604237 1.366405 5.755423 0.18999597 -1.3391943 4.517385 -9.57689 -2.99151 12.435365 -3.2433121 -0.13235116 4.9306283 4.5975475 3.4901083 -3.4823003 -4.64203 4.1760345 -8.03565 -2.3326914 3.019651 -5.750947 -4.9701767 12.865819 5.2920566 5.9084015 -4.4203296 -1.2406373 -0.8344672 8.583174 4.269331 -7.0492105 4.29976 -5.364386 16.15859 -5.636691 2.7499905 -1.5635293 -2.9190462 1.823683 -3.4546037 6.2247686 -0.1645136 2.7532766 -4.6478987 -1.3488721 1.8291378 -9.736513 -9.015131 0.10327519 4.9370008 3.9371643 -8.729503 -5.9895654 -4.152329 8.281883 -8.205361 1.1991963 0.2622949 -0.09508188 4.4765263 -4.5580816 -1.3606286 -1.1453874 7.307874 9.660775 3.746273 3.2487683 -4.5196943 -1.4899299 6.7783594 -11.828787 11.158266 5.625774 -4.7365727 5.9662933 6.440354 0.053260088 -12.176019 2.1391857 8.310702 2.1204042 4.077091 3.8540158 10.528245 6.833427 -7.9002414 0.7501822 -0.6075417 6.925271 2.0607727 -7.7111206 -6.468672 5.5550466 -6.3305626 -1.1059272 -4.5724144 -3.580971 -11.139292 5.361769 5.6547246 -5.1747203 5.413816 5.8690944 6.423698 -4.3411155 -5.746449 3.3460364 -5.663268 -6.8559713 -10.644363 -2.10665 8.969816 3.7962925 -4.5934577 -2.8297315 -2.454771 5.6969037 0.44231603 2.1494806 -4.085494 -5.3466597 1.6615688 9.471797 -3.7728338 -0.19855475 -1.1028194 5.32373 -6.765457 -0.9704775 6.2042165 0.9428276 -4.931385 2.1357076 3.53751 5.065001 7.2416673 8.62485 5.6970406 -7.4849343 1.5929449 0.9164324 8.917481 0.84078884 3.3768175 4.516277 1.945786 -0.11633687 7.419238 9.385564 2.890067 3.832404 4.7111278 -3.0060859 2.7092676 4.793487 1.6323963 -1.705004 -5.5379767 -5.907767 2.065356 2.887954 0.7363939 -3.1485782 1.4674938 2.2463279 5.014105 -5.867512 -5.187614 1.5257671 -3.936071 -6.7110963 -3.4968119 1.1699284 -1.953238 6.647511 1.2021075 0.0108952075 5.168658 -2.8733418 5.2201633 2.3414378 4.4500275 0.3913201 -0.11290318 -9.196374 -7.273482 -1.6474437 -4.150521 1.29969 -4.553864 0.45552027 -0.95620775 4.0712867 -4.6403546 -5.3080463 4.9877157 2.6079164 -1.220072 2.8025513 -0.33323985 7.837071 6.0001416 -3.998928 0.4099772 1.6350682 -5.456146 0.57501173 -5.3473263 0.5923195 -4.866793 -1.4184198 3.3567615 -1.6338677 6.3397255 -0.6181718 -2.40629 -4.0170174 -2.9205596 8.3650465 8.275443 -2.1183693 -0.08134675 1.237481 -1.5124724 -8.177336 -13.369978 -2.2021892 -1.062473 2.9766464 3.1577272 -7.96066 -12.600847 -1.8408235 11.092798 4.163234 4.4270406 0.21991003 12.992513 -0.8195231 -4.2785683 -14.212949 1.3040555 -2.0319903 0.7053324 7.1301146	7-nor-ergosterolide is a steroid lactone that is a derivative of ergostanoid, isolated from the culture extract of Aspergillus ochraceus. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a steroid lactone and a 3beta-hydroxy steroid.
91666382	7.4996996 20.44203 3.8375878 -11.583696 6.3579683 -23.992048 -7.223754 16.210135 -2.126907 10.991915 16.27422 -20.427557 0.014836609 2.77736 -1.4669294 -10.0440445 3.082327 11.017169 -33.611214 6.7553134 -14.381698 -12.092823 -7.139579 -25.081987 -12.35584 13.950972 -1.5943992 22.500889 -12.666255 -16.37424 1.6329424 -7.6852555 -0.65675974 15.617956 24.218607 10.770991 -7.0563617 29.691036 -2.3909998 8.141873 -9.475585 -10.30708 -4.1541376 -9.303758 -26.277475 -0.24171777 -1.2582914 7.7282343 -2.184292 15.991968 22.768003 5.4488516 15.018971 13.697431 16.761082 -16.032202 -0.6825881 -4.595434 -5.9799204 -10.105312 -0.50515753 -23.446947 5.5892806 28.617786 5.9273415 1.5814688 1.4201324 -0.6118581 11.875519 -4.5866838 1.9483091 1.0152935 -19.134218 15.513801 -4.417703 1.7751455 -13.338823 20.058022 5.1334376 6.600763 -14.551661 -9.080607 0.19781514 14.459394 2.32869 -0.71384746 14.487035 10.384575 28.541477 -18.095783 2.9935465 7.4095 14.558491 -1.5983696 -3.7090523 -3.0314424 12.141191 -3.0635176 13.380413 11.552906 14.24165 10.730502 -18.436615 -2.2694035 -14.216492 8.445587 7.5451584 -0.18546693 8.91403 25.221458 -14.661926 7.349366 -18.361763 -4.6626005 12.917709 -1.862448 -6.0264406 6.568336 19.446367 20.736074 29.652473 4.7223105 -24.408667 -2.2260315 14.488646 -37.999844 28.05242 28.515423 -0.5866178 23.274063 23.824116 -9.4902935 -16.858196 17.186384 30.416042 -3.7031007 14.835171 7.248679 33.526104 10.333455 -11.772343 -0.29118696 1.3729992 12.750944 35.350746 -32.699146 -11.726043 34.26037 -25.891876 4.8062987 15.704224 0.97386944 -26.364937 4.586086 -11.760714 12.732153 22.207293 28.995354 37.993332 -8.852866 -26.175724 3.0209782 -23.048065 -15.994278 17.236313 -4.538572 30.781687 22.019032 -16.119698 11.825785 14.335866 19.176025 4.8971977 -1.1141043 -4.9529305 -3.6083455 35.835644 11.7376175 -18.233206 -18.85272 -1.1996795 2.7343633 -12.812093 0.05838345 18.463438 7.0981984 -1.9467336 -2.8202705 11.189988 11.257926 11.643532 26.89353 -1.3030199 -1.5707071 -3.433622 7.8868504 5.3488665 9.6557 5.2383704 2.95476 -16.7991 -6.942708 11.5758095 14.529025 9.504333 -9.940064 2.1177428 -3.240138 5.7108774 8.418692 -6.72842 0.27443734 7.7663946 -13.230233 -1.5309656 3.8624701 -11.25376 0.8420725 22.92417 -9.513095 -9.54444 1.5613719 -13.821261 12.477843 -38.885933 -1.7268461 -15.044211 -1.2874749 -9.180982 10.134326 4.5009437 10.315148 -9.650344 -8.68607 -1.5487463 1.4557313 30.938805 -1.6627032 -12.752582 -3.6654468 -0.25185677 -8.581086 2.8500514 -6.610754 10.286404 4.4573026 4.992168 -8.693265 -6.9672427 13.963073 16.087965 1.9659027 -0.734006 3.9270263 5.937251 2.5649464 10.460472 -25.002815 -16.606728 -7.7290783 0.9593671 -12.614284 -2.5827763 -7.250373 13.933464 -4.287474 3.7263596 -9.685706 15.458558 -6.786672 -9.259814 -2.9326968 7.969371 0.28371024 13.989346 29.58739 -6.0365877 -16.958954 14.662193 -4.202306 -5.4201636 -7.7098165 -10.198893 -3.9597187 20.098648 1.1769618 3.2946413 -10.44141 15.439163 8.842561 17.052832 -0.23834437 21.26971 -4.732881 10.46945 -19.152779 6.085999 0.29137844 8.945876 13.841465	CDP-1-stearoyl-2-oleoyl-sn-glycerol is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a CDP-1-stearoyl-2-oleoyl-sn-glycerol(2-).
51351669	0.35804597 0.7211108 -1.7387499 0.16713654 -1.0097841 1.2121342 -0.38016862 0.39485568 0.69088864 1.59017 3.1555605 -3.0257359 -1.9483613 1.9046762 -0.3478523 -0.81108683 3.5325737 -0.036466945 -4.787494 0.35801125 -0.5659303 -5.3444123 -3.310547 0.13674787 -1.589076 1.8374007 -0.6442226 4.9924364 0.8902204 -3.35631 0.8330199 -2.3883507 0.23068145 3.1177638 2.8712919 0.86738497 -1.6607013 2.5161507 -1.0887383 -1.01437 -1.7075739 0.54850477 3.1429412 -2.8715744 -1.3496662 -0.7454813 0.25608405 -0.95509434 0.14646815 1.506224 1.5917069 -1.3478149 3.048198 2.0835938 0.40855223 3.59812 -1.3672804 1.1370442 -1.0081291 -0.7533216 1.9796108 -1.0936049 -0.10649447 4.582136 -0.5869459 -1.1912913 3.3853993 1.8290977 0.65985906 -0.32845944 -1.8091615 -0.43335575 -2.365205 -0.6414706 1.5576674 -1.5373616 0.48562747 3.8727334 2.7707906 2.3874838 -0.46618673 -0.66453207 0.22025226 2.7839909 0.53690875 -1.9452856 0.9412352 -1.0946637 4.5085816 -1.6618721 1.2684029 0.9292103 -0.50408113 -0.9439363 -2.4423006 2.4280386 0.16346627 1.643128 -0.63332194 -0.79662526 1.2603848 -2.9972758 -3.2406173 0.012642879 1.4881172 2.949854 -1.1260297 -2.4762077 -0.5516795 4.3210735 -2.6316066 0.008466914 -0.6794531 -1.526188 2.0238433 -0.45730758 0.57134974 -0.080633 0.95745933 3.1330907 1.0700195 0.2944116 -2.0839229 -0.7819598 2.831332 -4.961601 4.1253467 0.85951436 -0.59286505 3.7984648 2.0279844 -1.7410549 -3.7617216 3.1248915 4.102446 1.8820331 2.6896174 1.7224036 3.3479617 2.5300307 -0.9482601 -0.48816282 -0.8868325 1.2677166 1.1226413 -3.1206987 -2.908405 3.0631633 -2.0859609 -1.9631872 -1.3678242 -0.33251527 -3.0303524 0.034232095 0.82253456 -0.8290499 2.9922752 0.50561714 1.5115077 -1.4720999 -2.2398105 0.547392 -2.845001 -1.9115319 -0.8210428 -0.27937627 5.214976 3.4660168 -4.5853057 -1.7919011 0.6979492 2.744781 1.8587307 -0.6052747 -1.6978188 -2.653051 0.8021686 2.0112827 -1.5194818 -0.12696375 -1.017694 1.927625 -3.2752857 -0.896739 1.568893 1.1578555 -2.8115158 2.4378884 1.6821065 0.70551735 1.9890339 2.268447 0.20360678 -0.4015051 1.0604155 -0.22032475 2.340177 0.40836656 0.8506714 0.8103732 -0.90584373 -0.81469166 1.0406328 3.7551715 0.5551137 -0.25500798 1.1040604 -0.46236014 0.2525315 0.71078694 -1.0261734 0.8527522 0.83947265 -3.9535694 2.3014717 -0.49502695 -0.71995646 -1.6476421 -1.0728971 1.1138263 1.7932413 -2.722444 -2.8511374 0.6213915 -2.4082675 -2.1309063 0.36156765 -1.1301992 0.5424355 0.9119123 1.1832827 1.5954779 0.9028712 -0.8799062 -0.1478821 1.2005162 1.872431 -0.38414183 -2.3836095 -2.7162461 -0.801753 -0.67998827 -2.3794608 1.8547922 -1.5547011 -1.7431115 1.708508 1.7917686 -2.6805904 -1.5462979 2.1251142 1.20463 -0.5811289 1.099206 -1.2441534 0.76125216 2.6481647 -1.4946768 -0.43869457 -1.8603233 -0.71136844 -0.97920436 -1.2950397 0.6767951 -0.9728327 -1.3824667 0.5176644 -0.77457243 2.7611387 -0.57520556 0.6093147 -2.3223193 0.19421044 2.550494 3.8822644 -1.0902697 -0.23594043 1.773273 -1.1321034 -1.6926473 -5.4486694 -2.4925718 -1.3505237 1.9093103 1.7527624 -1.0846645 -2.5176246 0.1390643 3.7730355 1.4248981 2.4251451 -0.6828337 4.8102226 -0.40472296 0.26634198 -3.8430338 2.247843 0.011699766 0.40825438 2.9426363	3-(2-chloroethyl)-5,5-dimethyldihydro-2(3H)-furanone is a butan-4-olide having a 2-chloroethyl group at the 3-position and two methyl substituents at the 5-position. It is an organochlorine compound and a butan-4-olide.
119794	1.2922139 3.590344 0.10104386 -3.8690155 -2.0602582 -3.1882398 -2.101328 1.9743738 -1.3161135 1.9127921 2.5316904 -4.126008 0.8884442 -0.44032374 -1.6406178 -2.7138166 1.6830251 0.46454537 -4.8029346 1.1035696 -2.583767 -1.4245292 -0.64939857 -3.7452745 -2.5911798 -0.5538011 0.5823142 5.22672 -3.3716881 -3.8987927 0.2856363 -3.0529819 -2.2202415 3.6930306 4.413998 1.8003943 -1.0161312 4.4474454 -0.7386509 3.177893 -1.0391536 0.18483576 -0.48821366 -3.3602545 -5.4451613 -1.3126953 -0.13631952 2.0566573 -0.335263 4.0864177 4.190428 0.35561633 1.6437714 2.7355354 2.0252466 -1.4165254 1.4529678 -1.8876106 -1.521503 -1.2685139 -1.4961119 -4.8269906 1.2966809 5.9346967 -0.35465562 1.8305972 2.4882627 0.013798356 3.0524826 0.8727717 -0.15039355 2.627475 -5.0377374 1.3828765 -2.225846 -0.8407943 -4.2535443 3.7384124 0.98834825 2.9508164 -3.1334927 -0.33964962 -1.5878307 2.6890137 1.6861954 -0.97930545 0.88635707 2.800781 7.188406 -2.9519598 -0.5553326 1.8398644 1.0793171 1.6712277 -0.2526465 1.063916 2.3461692 -0.083823465 1.7754855 1.1473378 1.3750403 -0.17722441 -1.9460092 -1.3284056 -4.472928 0.68568623 -0.45242518 -2.3267086 -0.8969176 4.942925 -2.0880194 -1.3709451 -5.3137326 0.06963014 -0.61780095 0.96199864 0.1482376 2.4149246 1.2037785 3.3857102 3.4179153 0.582212 -1.5291336 -0.3058345 0.8589789 -6.8188653 5.4439287 5.258709 1.3624439 3.5136132 6.6858687 -2.080944 -3.7894156 3.9363363 3.6178324 0.8615904 -0.07225764 3.0657625 7.6794343 2.285563 -3.2888217 0.29180598 -2.7160728 2.2172842 4.8749285 -8.710557 -1.7475538 3.4933581 -3.736152 1.6268766 0.3263448 0.12596418 -4.916352 1.7204132 -0.7912803 0.2881527 3.2908702 4.982682 7.2956853 -2.2922 -7.221985 0.75626194 -2.808719 -3.9774652 1.6411285 -1.6698984 5.389665 4.444749 -4.9247527 2.3768353 2.6129863 5.331409 -0.51448333 2.2644758 -1.5667902 -2.3648515 6.339231 5.2232456 -5.6644073 -6.2449083 2.4284832 0.041809916 -3.1158905 1.626757 2.961584 1.7295578 -2.1257174 2.8870142 0.37510425 4.0101223 1.9407293 6.341517 0.6976649 -1.1067979 0.4602189 -2.0102365 2.9220595 3.5418408 1.1259992 1.4055326 -3.7009578 -0.39680284 1.2143849 4.387351 -0.5220585 -1.371843 1.3334072 1.5182751 0.92705965 3.1442559 -1.6049923 -1.6734385 0.6487682 -3.661251 0.59885556 1.4045725 -2.7551062 -1.464733 4.2816286 1.1974605 -1.0780529 2.5864038 -4.2402534 2.664631 -8.349252 1.4821074 -1.3888854 2.8445082 -3.1642165 1.4526026 2.7629488 1.9925034 -2.8552494 -4.8091626 2.0516455 2.1045225 5.7533755 -0.88352007 -2.186648 -1.2823944 -0.38098195 2.0601144 2.0706415 -0.8734721 1.1803437 -1.0263424 1.0679371 0.07635797 -1.9414991 1.2008712 3.3819456 0.28405046 -0.56751525 -1.279847 0.24278545 -1.3788289 2.7339053 -1.7987336 -0.8525267 -0.7296464 1.8533762 -2.5129516 -1.566366 -1.8834665 3.3641915 1.1429532 -0.60792136 -0.44886816 1.8933 -1.8688407 -1.0268388 -2.2474828 2.828004 2.1621063 3.7180061 3.2750115 -0.6914166 -1.5267177 1.702712 -0.99710375 -3.8637242 0.81911695 -1.6674129 0.564705 4.196889 1.6320597 1.0739859 -2.8894496 3.1619563 1.6684461 5.3618236 2.1797292 4.6616497 -2.2469113 1.3942442 -4.8162975 0.4226533 -0.15362217 0.96568376 3.1073334	Ethyl 3-methylbutyl butanedioate is a dieter obtained by the forma condensation of the two carboxy groups of succinic acid with ethanol and 3-methylbutanol respectively. It has a role as a metabolite. It is a diester, a member of dicarboxylic acids and O-substituted derivatives and a succinate ester. It derives from a succinic acid.
10746736	7.4395566 8.755146 -2.125467 -5.781126 -10.670114 -11.102704 -6.76276 -1.6321517 5.084446 13.7732525 11.71642 -10.207542 -2.4801939 16.738375 5.1934333 -0.5538709 17.34091 -6.1673975 -18.512472 7.5519233 -6.710333 -17.907045 -13.687734 -3.500858 -15.516319 0.66395676 1.9752274 26.049885 -0.24716187 -9.014756 3.4441705 0.74508226 -2.5714052 9.59373 20.442387 -0.4590792 -2.8085954 8.752778 -4.088322 -0.04816714 -8.693621 6.7787437 15.410978 -5.470017 -4.831767 -5.3784 2.0644822 0.35704777 -2.929901 13.095902 11.660865 -8.813468 7.9367676 2.5663757 8.625276 10.177417 -1.8465179 11.305949 -2.0333781 -2.041326 8.159325 -12.51019 -3.5665812 18.671757 -8.227766 0.25202167 7.1709266 2.952952 6.4469514 -6.229067 -4.739947 4.9346285 -14.613519 -0.631268 5.2985563 -6.8426456 -10.917357 18.012032 6.0041695 6.76236 -10.481399 -4.2013955 -3.3554013 12.314737 6.282031 -9.492494 5.4916716 -6.585625 19.576235 -6.13933 3.770238 -2.6790195 -3.7739236 4.8443394 -4.154825 5.3424487 4.990736 2.9698467 -5.9765596 -6.3021917 7.310842 -14.539424 -13.1066 -0.8424735 6.292396 8.14487 -10.66688 -12.066206 -4.0889378 13.213855 -11.123372 5.428286 0.78949076 -2.2490053 12.049484 -9.509097 -3.0213284 1.9604976 11.779359 14.495229 5.9567914 5.5389223 -3.6309092 -4.98284 11.097085 -22.014761 18.367487 9.1975975 -8.616063 13.538417 4.141416 2.3816724 -19.832739 8.886914 18.397318 5.8462977 5.140711 4.6092463 21.062119 14.521947 -11.336374 -0.20185116 0.14999829 9.139747 8.70373 -17.87135 -10.140645 10.599841 -10.90995 -0.25970358 -6.9421053 -2.4482634 -14.4578 7.1135764 9.044885 -1.3336886 10.590233 12.153317 18.126976 -8.231934 -14.656725 5.2823634 -7.2462754 -9.986981 -14.504274 -1.6081767 19.109922 8.819701 -12.269533 -2.6278076 4.095118 14.507198 1.1378736 4.596028 -6.4523487 -5.197473 5.3681355 16.051458 -5.2921195 -0.65325683 -4.7459955 6.112921 -15.131695 -0.64146245 8.408851 -0.30290407 -8.668541 0.5092471 4.0284505 3.0642054 12.56756 11.966582 9.256767 -7.5515065 5.997568 2.7461576 14.090796 -0.17674598 3.867983 5.830557 1.7820745 2.0999193 9.857705 15.632924 4.3638415 4.4211226 8.893721 -1.624713 5.193457 9.835714 0.87231225 -2.9088666 -9.43733 -11.087956 2.920639 6.007155 1.601861 -5.2170944 5.2127666 3.6425378 6.421721 -1.6643425 -9.535379 4.924487 -4.6380672 -8.493151 -6.7924695 6.0128183 0.96394074 9.92003 1.8771493 2.238221 4.4166036 -6.0907116 4.5798945 5.8541565 8.23633 -1.6518111 -8.788184 -15.296269 -7.4196997 2.0592232 -5.889315 0.6018921 -5.26801 -0.87412214 -1.3072437 5.0148897 -6.749753 -6.485536 2.9769413 4.6531777 -5.1655536 2.9606352 1.1778672 11.625147 5.9121623 -8.643789 1.8389379 2.6804311 -11.252564 -1.4187477 -5.698491 -1.8685029 -6.497818 -3.7323716 4.5440745 1.5782533 9.575087 -4.018324 -2.1082952 -3.5942354 -2.9850821 14.54755 11.924189 0.57716197 -3.6229782 -0.29602996 -0.51249725 -6.2639613 -17.878561 -1.7736173 -1.838508 2.1106558 2.4253087 -10.779582 -14.386479 -3.6828172 15.482855 7.0789394 10.544512 -2.8525558 21.554438 2.300996 -5.7648993 -22.810738 1.1973146 -4.306484 4.2415304 9.297647	Tsugarioside C is a triterpenoid saponin that is (23Z)-24-methyllanosta-8,23,25-trien-21-oic acid substituted by an acetyloxy group at position 3 and a beta-D-xylopyranosyl residue at position 21 via a glycosidic linkage. It has been isolated from the fruit bodied of Ganoderma tsugae and exhibits cytotoxic activity against several different cancer cell lines. It has a role as an antineoplastic agent and a fungal metabolite. It is a triterpenoid saponin, an acetate ester and a monosaccharide derivative. It derives from a hydride of a lanostane.
25203144	-0.9127085 2.1272705 0.11334328 -3.1673377 -0.57806 -6.1517825 -1.694096 2.1053708 -1.3210739 1.5229682 4.3116827 -4.6246896 1.4454153 3.541954 2.2306252 -0.46371132 0.939036 0.38674906 -6.377198 2.6688933 -4.7181396 -4.950105 -0.92437917 -4.9567533 0.4247293 0.6590952 1.4381273 4.230435 -2.128394 -2.0907187 -1.0797703 -3.1082544 1.5241919 1.7851138 0.66397953 2.217357 0.6096612 1.7473179 0.044402763 2.5120134 -2.3083596 -0.72295773 0.7929731 -2.7026556 -1.014961 -0.45445472 3.4880786 -0.91993713 -0.7708507 4.715082 4.4979854 1.310275 1.65459 2.9944263 0.5195203 0.84107435 -1.9262764 -1.3072522 -1.653194 -0.3045156 -1.8884155 -1.8738936 0.08393516 1.0801846 -0.7164613 0.28317568 1.6428417 -0.1266376 -0.46244073 1.7780002 2.3008697 1.3861685 -1.5809898 0.32566118 -2.7210305 -2.2463589 -3.0123296 2.8053749 2.7709396 3.4724262 -0.46400243 -3.2486873 -0.24343565 -0.76857424 1.0525987 -1.7050104 0.53573185 1.0618832 4.257527 -0.68311274 -0.18018836 -2.745754 -1.0741885 0.34233946 0.2600451 1.6651627 0.877115 0.18427397 -4.908393 0.06383034 1.9942751 -2.3778248 -4.7380013 -3.0388775 2.0373905 -0.32937318 -1.2746307 -1.2042371 1.0884459 -0.24456692 -2.651549 -2.7851791 -2.190516 0.20838487 3.94189 -2.212359 2.0386171 -0.58363754 1.9017582 3.5136776 2.6297963 -0.09122345 -4.2631764 -1.3328745 3.7176015 -3.6398354 2.818259 5.5697517 -1.1447728 0.17828345 3.4029064 0.99353737 -5.0995913 0.0990313 5.3088927 2.8370347 -1.2775599 -2.6476731 5.047776 1.5450908 -1.9543208 -0.6082559 -0.11567977 4.0923824 6.7857647 -5.86003 -0.11847268 0.72835547 -2.8950832 1.3640468 3.8872168 -1.5058824 -7.827217 0.5725689 -1.2141905 1.568258 4.766725 1.6904253 0.5336578 -2.629414 -3.1172552 1.0562116 -0.4774025 -3.65339 3.8780437 -3.045239 7.24605 1.6396854 -1.981646 -1.1503171 -0.7408155 2.8467886 3.008077 -0.91897535 0.61859566 -1.5308424 4.540189 1.8645089 -3.4517105 -2.1085253 4.314413 -1.4635638 -6.034286 -0.26293084 2.8229604 -1.0330333 -3.6257234 1.7317573 0.32916495 2.4924629 4.61449 2.4046228 0.69228256 -1.1441628 -4.212191 0.89905894 1.9888948 0.31381983 -0.74812937 -2.1900663 -1.0451207 -4.0625577 1.8062085 1.8416092 -0.4849757 -0.96133465 0.24307247 -0.21953562 3.6913583 2.1273334 -0.10264853 2.1686742 0.053568028 0.08411054 2.1012096 0.49445087 -3.9013724 0.862474 0.88824713 -2.064757 0.90499055 -2.7420537 -3.1312222 0.84898657 -5.5763955 -0.78701806 2.6324809 -0.2606728 -1.4498177 -1.142762 1.8001328 5.067747 0.059301943 -1.6278485 -0.59972286 -0.5716686 0.06907153 -0.089736894 -0.2925702 -0.9195817 1.2349597 -1.876693 -1.5558382 -0.53027135 2.8214 -1.775166 0.17085725 0.19673875 -1.9670109 1.7580373 2.1322954 4.3933406 0.08869715 2.2984848 -2.8471408 -0.65706736 2.3364093 -4.2889833 0.67563087 -1.9556265 0.8690224 -3.3862164 -1.9661909 0.9973603 -3.4907827 0.75084174 0.83150446 0.7204594 2.5963924 0.8521907 1.4420958 -0.44737095 0.08810182 5.944579 5.921575 -1.0490515 2.564727 1.9814572 -0.119515 -0.36285764 -4.261766 -3.3459814 -3.3857613 2.8617609 5.276565 -2.547379 1.7229618 -0.059183307 4.216596 0.8221657 3.5218618 0.67848825 4.0280266 -2.3004532 -0.047099397 -3.1932206 1.0035032 -1.3820491 2.9846797 1.5161722	(2R)-3-(3,4-dihydroxyphenyl)lactate is a (2R)-2-hydroxy monocarboxylic acid anion that is the conjugate base of (2R)-3-(3,4-dihydroxyphenyl)lactic acid, obtained by deprotonation of the carboxy group. It is a (2R)-2-hydroxy monocarboxylic acid anion and a 3-(3,4-dihydroxyphenyl)lactate. It is a conjugate base of a (2R)-3-(3,4-dihydroxyphenyl)lactic acid.
83831	-0.13525786 3.7394345 -3.9687035 0.7891977 0.48324603 -2.5435965 -0.4460783 0.92591834 -1.9029458 1.8099743 -2.4158864 -3.5513067 -0.7199602 -0.7837086 -3.313785 -2.5755064 0.49418163 2.0675435 -4.084431 1.33038 -2.3503284 -2.7742562 -2.1055176 -3.051042 -2.3147552 5.1778836 -0.00020059943 0.92351466 -1.6242852 -3.6329293 -1.1189791 -1.1354711 1.383719 6.3771734 4.18704 -0.08509007 -5.8317194 1.7219406 -2.136652 1.5509042 -0.30184457 -0.34673697 -0.25623024 0.051345877 -6.5554075 -0.271964 -1.0588071 3.5108497 -0.6065254 1.3703455 0.38662675 0.21443969 2.9990914 3.222296 0.35439402 -0.48570073 1.9179922 -1.2585015 -1.2438351 -2.0467272 1.3128798 -1.8968942 1.2411697 4.2420616 -2.3402276 -0.50831467 1.8882936 4.693126 -0.9856863 -2.8610303 0.057118133 4.9176555 -5.5929236 -4.2557726 1.2284588 -4.6369324 -4.1443543 2.7833018 3.2796257 3.8578613 -0.041870803 -4.370829 -1.0541463 6.376264 2.1042857 1.5533665 3.2298124 2.2850266 5.166578 -3.6013157 -1.8570347 1.722044 -0.35985097 2.0073838 -4.4894166 3.1284478 0.29936194 -1.4193343 -0.10371238 0.6763238 2.3329158 -3.42454 -4.7287283 -1.0990869 4.3138885 -0.15587066 1.3586253 -1.3086365 -0.7591975 6.9303036 -2.0208797 -0.77482766 -4.925496 -1.1808734 3.7299309 -1.378332 3.607246 -0.43752795 1.3010182 5.0780525 4.1214333 -1.4986598 -5.7626753 -0.89487165 5.088935 -8.405735 8.673608 2.3660173 1.7171121 6.800516 6.104591 -3.5985198 -4.072326 4.5410047 8.6179285 -1.1840979 3.460778 1.3418473 5.84185 4.230319 -2.5416458 -1.5873344 1.1808392 4.0913935 6.3494906 -1.4258077 -3.662792 6.9185963 -5.227518 0.79177886 1.4217894 1.0584915 -5.381296 -0.76190436 -1.9461995 -2.288562 7.4611244 3.4599967 6.048801 -6.002061 -5.0912867 0.43482283 -7.415801 -1.6762723 1.8692757 -2.494071 7.020939 4.689801 -2.5754561 -0.76164865 -2.2668464 2.9203472 3.4140084 -0.33353293 0.18791132 -2.64651 4.493158 6.6071253 -2.8069282 -1.3354179 -0.09718785 0.1608724 -2.9964452 -2.2453709 4.3700814 -2.103177 -0.009059757 1.3782696 4.543662 1.060353 7.2315283 6.218572 1.5213505 -0.98355603 -3.1364748 1.8791614 3.1648328 4.167564 0.71741986 -0.19064307 -1.7568957 -4.5818496 3.2050781 4.3686686 0.639622 -0.8191107 1.404695 -0.8202335 -0.3361916 1.0016387 3.0145757 1.9263223 3.1662533 -2.457635 5.2961206 1.957361 -1.9371278 -1.9989878 0.024477309 -1.0715305 2.9066591 -2.9724019 -2.071779 0.081832625 -8.666532 -2.8671634 -1.9971514 -2.171211 -4.159283 0.8044461 -0.24331343 0.44871297 -1.8105401 -1.4543512 0.12860301 1.7619041 5.58042 -0.4347409 1.0817322 -1.3424288 2.4501817 -3.1577578 -2.181689 0.19879384 -0.9098841 -2.3294144 3.0112395 0.065857284 0.43272924 2.033837 6.9944725 1.254486 -5.316685 3.6062303 0.14774781 4.43566 5.804698 -5.0422487 -2.1655183 -4.3541665 -0.9395939 -4.794321 -4.345183 0.4245199 -0.37145033 -1.2885073 1.7255837 0.956807 5.8479757 0.101741575 -3.5442204 1.0948461 1.1589524 2.4879668 1.0986376 1.1909823 0.06540088 -1.6717364 -0.84902346 -4.077131 -2.8634593 -2.709355 -1.4373162 -0.3816427 4.401586 -2.7867107 -1.3287169 1.8053361 4.598858 -0.0018213987 3.4251833 -4.176596 5.042518 0.35282058 0.93523514 -5.6347446 3.6032653 -0.7611475 2.6724818 3.0778873	Biotin amide is a monocarboxylic acid amide derived from biotin. It has a role as a human metabolite. It is a monocarboxylic acid amide and a member of biotins. It derives from a biotin.
129626683	5.675559 8.7932 2.2249036 -7.407043 -2.690899 -7.604455 -6.934363 4.103856 -9.255604 6.512769 11.558865 -7.3484535 4.0321546 2.2302911 1.2130972 -5.759897 3.8992372 4.185508 -13.693037 3.2085826 -4.54736 -5.628039 -1.8113041 -9.649257 -5.7717094 4.84733 5.413371 10.480024 -5.4139194 -8.202833 -0.7493712 -5.4593167 -3.535451 5.6925993 12.799412 7.2169323 -0.25181168 7.034835 -0.77126884 5.713591 0.11293177 -7.1584644 -0.4472611 -0.82980305 -7.3652377 4.8401413 -1.1945916 1.8963561 -3.1431627 2.4844935 7.990559 5.3156786 5.250156 5.9105663 1.6355984 -4.086564 -0.3405642 0.77901375 1.1951184 -4.79778 0.70121264 -8.232013 -0.07932989 9.6927395 2.8973694 1.0653776 3.3360379 -1.0597935 4.2399197 -7.897807 6.0748773 -0.19237258 -6.4940157 1.0187223 -3.6838653 2.222832 -4.8921237 6.588999 2.6243796 4.1716475 -4.8097014 -0.5444052 1.5082027 9.592768 1.9016714 -2.4487 -2.0681033 0.6293509 9.730052 -4.3423257 2.8681602 2.6756117 5.7985153 -1.6026015 -1.2563651 2.2821188 -1.0463468 0.5130974 -0.44165948 3.412846 5.2554173 0.9245336 -5.8820367 -3.148389 -5.682929 4.940309 -2.3408988 2.4565165 3.61716 5.217004 -4.8113675 -0.32109326 -10.469586 -4.620249 0.018992657 -0.06800938 -6.7465515 6.6679134 6.315824 9.570481 12.752237 0.024632365 1.9062532 1.6445338 6.4607916 -15.017403 8.535559 11.373804 -3.7647002 6.7536893 9.265585 -4.4708443 -4.923119 2.990114 7.870038 -5.4496026 1.8452957 -0.27467006 13.094964 2.6469562 -2.856172 0.4955822 3.1826375 5.6090345 8.922509 -14.495035 -3.7854085 7.679741 -5.7355566 -1.4122428 -1.6162641 -1.5296149 -9.834906 3.1499562 0.43222398 -1.2177242 0.6931667 8.530748 12.931785 -1.476357 -10.647746 6.8474245 -0.21137793 -5.993403 8.634584 0.045702595 3.968215 9.03594 -2.9998057 5.6424055 -0.45563316 10.758216 -1.3812463 2.5518403 -3.2131457 2.9547381 12.472798 4.672394 -5.869491 -7.830364 2.3418932 1.6248374 -7.9645715 0.23491621 5.8984537 2.913019 -4.7428055 -0.81600237 3.3280873 6.8453045 3.6299057 12.093695 0.7010969 -3.2513938 3.142936 5.464773 6.4066086 3.3954043 5.256344 1.3311002 0.62691027 2.5824554 2.0958536 0.47336355 3.041345 -4.677624 0.7749067 -4.355593 4.3977413 -1.8095508 -1.311549 1.9576292 6.130092 -6.595501 3.6806462 -3.146778 -0.5293745 -5.950373 6.313705 -3.5249128 -2.6915534 8.083055 -4.6070037 3.705201 -14.248491 3.6781144 -6.6205473 -0.34441245 -4.5683694 5.994052 2.9745834 2.5170965 -0.4932715 -3.8504035 4.1891155 -3.4026418 6.4416757 -4.0386405 -6.3696547 -7.2562294 -2.9752746 -2.0681627 1.5551791 -4.5414586 2.629225 5.9786177 -3.1443815 0.3024854 -4.2960362 8.816839 7.8995132 2.1665246 0.28472605 3.4714584 2.3468435 -5.3741503 8.985385 -1.5399128 -8.072169 -4.868166 5.4515424 -6.090637 -2.7421865 -3.8205366 2.1535563 4.1957116 7.700168 -2.8772852 8.584195 -2.7994633 -3.2679772 -2.9411793 0.3615563 2.4889305 0.873444 11.391216 -0.025981408 2.0549457 5.6334343 -3.6255782 -7.477644 5.9801755 -3.90493 2.0754602 8.883896 5.6625657 0.4830023 -2.036241 7.7258954 6.9614162 7.117442 3.1211298 5.0548577 -2.724992 1.0254334 -3.3187025 -0.013614729 2.6307707 3.8506553 2.8987725	(5S,6S)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoate is a dihydroxyicosatetraenoate that is the conjugate base of (5S,6S)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a dihydroxyicosatetraenoate and a leukotriene anion.
91825608	7.7169843 15.452855 -2.9262173 -13.474999 -11.815508 -12.324017 -12.137456 11.00731 -1.7176702 15.167864 11.449289 -19.740723 1.625175 14.160176 1.0611364 -18.252735 12.784303 1.6409419 -20.069962 3.2087805 -11.623268 -23.957361 -16.537018 -12.072939 -8.6502695 15.39085 3.6509175 22.003836 -6.6206903 -22.216843 -11.016829 -11.723307 2.948939 17.024885 10.057083 7.239991 -1.777516 19.182344 -3.199519 16.191137 -10.063078 -6.2561073 12.599157 -13.405172 -13.965605 1.818309 1.3234272 -6.3591895 -8.594981 2.8209958 16.766306 -7.088089 15.596071 17.909698 9.04543 10.836702 6.3498793 -7.7006297 -6.65313 -0.37673458 14.019748 -12.42216 -9.622216 13.266862 -3.6003947 -5.9779925 8.864742 11.80886 5.3545423 -4.886117 5.060705 3.7263522 -24.121065 -8.122153 -4.2422457 -6.723676 -5.3259225 9.105671 10.046259 15.156985 1.3715849 -17.514595 -0.27789557 10.197944 3.8786056 0.06136117 2.4765644 10.16118 5.9522133 -8.950233 -7.7845945 9.756994 2.2421668 -4.385737 -9.121598 12.670209 6.591411 1.3489789 -6.14772 -4.0027423 5.9448385 -22.065367 -19.059795 -9.326712 -4.027248 3.8664396 3.4982557 -15.937676 0.6634417 15.015174 -10.082646 5.7355275 -16.98124 -7.8569665 12.3591795 -1.2700641 9.491409 -11.683418 7.9576273 17.74997 18.97397 -7.349014 -12.951411 -6.174244 6.711004 -21.536766 19.275858 8.87709 0.13703614 14.081952 14.969896 -9.483412 -14.1679945 -1.316098 24.710676 9.686182 8.135412 4.010682 34.30436 14.897397 -9.618368 -2.6665502 -4.326618 15.616131 10.982481 -22.85832 -7.9548087 9.821905 -10.837554 4.1593733 2.5443163 -0.5490114 -34.994415 -5.1884694 -3.9294305 -3.250859 21.40878 15.176146 15.777918 -12.079848 -17.146645 12.330934 -7.1266127 -15.713361 2.6768575 -14.072129 14.767859 9.773456 -11.740061 4.224525 -0.379232 3.8887076 7.610203 1.6110584 0.8737788 -7.9216504 10.407901 13.248469 1.6586113 -1.9853077 11.329341 -1.4631773 -16.642385 -6.7323275 11.713517 -5.800798 -23.01717 20.749847 6.349805 10.872376 25.496342 21.703451 -0.90039706 -3.221617 -10.567982 3.2013679 13.543073 2.4248664 5.239331 -6.5009265 -14.605001 -9.079064 7.064712 21.37906 -8.880008 -1.2783262 10.349623 -2.2203736 11.636561 11.75844 -2.4469948 15.560228 7.895631 -11.59955 18.34435 -6.376437 -11.779868 -7.4788003 5.738834 7.090248 8.797822 -12.0279875 -13.888387 11.618018 -25.589836 -9.780858 13.352996 -3.9500992 -3.120425 -8.456554 1.8448886 8.956097 -2.6003149 -23.071371 11.691688 5.8651905 21.44875 -7.7585864 3.4968696 -8.04311 8.632997 -0.17219034 -18.558279 0.42977148 -0.41845006 -17.048428 6.2019167 13.268774 -3.6909015 -5.5611706 22.467781 7.546651 -11.4064865 6.7789345 -1.2338079 6.917131 22.626814 -7.799452 -0.23747587 -19.814646 3.8829923 -18.883438 -5.17196 8.351328 -7.073191 8.496318 1.939844 -4.4429383 8.128735 -6.4505444 -9.018619 11.585984 19.977451 25.672749 12.17142 -1.8645948 7.1572013 7.481192 -12.238227 -12.889642 -17.352457 -3.8762102 -4.4776773 -5.607928 13.035651 -7.410992 -4.5255446 0.8418725 17.347275 -7.427634 24.324936 4.7642884 21.192822 0.72292256 -3.9480982 -20.569794 10.292258 2.697224 16.09195 15.771083	Cobalt(II)-factor IV(6-) is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt(II)-factor IV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial metabolite. It is a conjugate base of a cobalt(II)-factor IV.
153909	-1.697151 6.6565423 -4.501082 -4.671009 0.35577092 -6.225868 -7.3626757 3.4015517 -2.6260412 4.854065 9.719817 -7.8908043 1.2663294 9.372802 4.805646 -5.577149 2.120963 -0.50016415 -13.598967 6.8294697 -4.556866 -3.0760114 0.16048339 -6.0698347 -3.015765 -2.4638968 -0.44641975 6.931223 -2.7490153 -6.891283 0.87576294 0.34801102 0.035172015 10.0252495 3.0570502 6.367803 0.5887042 6.207829 2.8949773 -2.0616937 -0.7962645 4.5407906 -1.1733019 -4.11667 -3.9022985 -3.4815793 7.394688 -5.700631 -0.46068132 6.1171846 7.300953 -0.7808735 5.453307 5.7416387 1.6515574 1.3069642 -2.403791 -3.8763745 -6.4596305 -2.3355052 0.04144597 -0.61906505 0.9420148 5.11843 -5.7918186 0.3119664 0.62250125 1.8093114 0.23077416 3.905286 0.42579988 1.0290458 -7.3732677 0.30484658 -4.076841 -0.09420273 -8.384976 6.859307 8.376551 10.742293 -0.62702274 -5.3094664 0.7716752 3.3442276 -0.91338223 -0.99908507 -2.904258 0.35018227 7.72186 -2.1314797 -4.585072 -3.9497004 -0.8040901 3.705509 0.48530418 2.4033062 3.9975836 -1.6663972 -1.3981116 0.8703002 -3.4136755 -5.432048 -6.2897897 -1.707871 2.3698494 0.62683684 -0.53908944 -7.456846 0.17606133 4.399559 -8.126213 -3.185157 -7.8621917 -4.833316 6.2911863 -1.7802165 5.251956 5.705382 -1.2592354 7.427309 6.04691 -2.760434 -5.7488513 -3.9392152 9.678402 -7.75877 13.579873 2.354147 -0.4187902 6.0827184 8.2393465 -0.6336213 -11.120355 7.512035 7.372943 2.043342 0.2967068 -4.1326685 6.222111 8.100896 -5.755891 -3.0589616 -5.1310916 2.3203766 9.302902 -6.548432 -4.295376 5.0544915 -8.490978 1.301887 8.199592 -4.174907 -10.27099 2.10055 -1.585921 -1.6374953 4.663156 -0.29524332 4.3980594 -9.031321 -3.6846125 -1.9122096 -8.872748 -0.32713023 5.672931 -6.171235 11.445534 7.65946 -5.918623 -0.7429767 4.1228304 -0.95574284 7.497628 1.5326449 3.3552682 -3.1884053 6.9227095 4.55131 -4.1787853 -1.8893833 6.1113873 1.5256586 -2.5687706 0.034039922 4.7493863 -0.029695809 -7.529799 6.463017 -0.8662162 -0.4585138 8.830349 0.16740173 0.81257033 -2.171414 -2.1751518 -4.956913 2.489424 -1.9583268 0.24970928 -0.97131956 0.58917886 -8.717295 3.0171797 6.3340855 -0.09295851 3.995816 1.4129616 1.7410262 8.277419 6.550122 -3.536573 7.49069 4.5093374 4.7349105 6.150204 4.932401 -2.114735 4.6622477 -2.132255 -0.8260685 0.79747856 -10.29074 -7.927724 0.12933838 -8.158271 -1.3533497 7.9130607 -2.6946964 2.9320698 -2.646027 1.4996402 11.390454 -2.14486 -4.720867 -0.27840257 4.9251747 -0.2802408 -0.6128962 0.461341 0.42770806 2.0356011 -3.113131 -2.7401698 -0.7662966 -3.857052 -1.9133304 6.53425 0.6167009 -3.8232844 1.1048622 1.9318823 3.5875244 6.8559856 -0.6392063 -5.5274625 0.75934064 3.1299272 -4.5756116 3.0843635 -5.8739347 -0.31781134 -3.427359 -5.6294894 4.8352485 -3.9457102 -0.13127975 -3.2674882 3.2172675 1.6067811 5.492351 0.92321223 -2.1069765 4.829569 8.895969 11.318128 -8.565028 3.4802015 1.8602931 2.3749647 -1.9361684 -8.614807 -5.982147 -3.8743873 7.9354115 5.8710427 -3.2990024 8.717996 -1.8070478 3.797604 -3.7646375 5.0253673 -2.4019177 7.3796897 -5.093523 0.22371238 -6.7607865 0.40792394 4.2823744 1.7663447 4.490312	Tribenuron methyl is the methyl ester of tribenuron. It has a role as a herbicide. It is a methoxy-1,3,5-triazine, a N-sulfonylurea and a methyl ester. It derives from a tribenuron.
25271692	-1.8897665 1.6883485 -0.07474968 -3.357176 -1.0317354 -4.623232 -3.4083357 1.024583 -2.9912074 0.9624177 5.3062086 -6.4133615 1.1966252 5.31037 4.0954585 0.9895551 0.3739059 -0.7139071 -7.2991486 2.8972104 -4.4135485 -5.1833777 -0.66216624 -4.787359 -1.0190336 1.5092118 -0.27572834 5.6143723 -2.4694507 -2.1378276 0.9703154 -3.4179878 0.12137246 2.824514 1.435388 3.2272935 0.23570439 1.2770067 -2.1112814 -0.002006758 -2.5028217 -1.6271507 -0.9341556 -3.5504038 0.6251843 -1.3134531 5.079433 -1.5437188 1.4015774 6.3846354 4.3169346 0.54946107 1.6436362 1.0421083 0.13753857 1.5302997 -1.548867 0.27604985 -0.7096324 -1.2077491 -3.4111109 -3.9648817 1.4705791 3.1946218 1.2637289 -1.3032078 1.7556593 -0.48681438 -1.7661729 2.5050707 2.2379684 3.0166194 -2.025753 0.30695516 -2.8767138 -2.135409 -3.2646945 5.428111 4.597272 5.329264 0.3061363 -0.22585753 0.005864661 0.5865296 0.69841313 -3.3027394 1.4838198 -1.3204195 8.72633 -0.558578 -1.486695 -4.8881664 -0.78536206 -0.18609443 1.0689816 3.4248817 -0.075754 2.0724711 -4.340578 1.1246767 2.316344 -4.1387844 -4.930775 -2.3922207 2.193579 -0.19361165 -2.657342 -0.15079124 0.7390666 -0.5236912 -2.4382432 -4.4889445 -2.6186974 0.7756221 4.0078187 -2.2947605 0.64737403 -0.433522 0.5633383 4.1097383 2.2635756 0.52995765 -3.280166 -0.4307088 3.7049847 -4.6870294 3.3203292 5.328356 -2.0060892 -0.13161935 3.5172799 -0.33634183 -5.5461054 -1.2690793 4.255125 1.956244 -1.89691 -1.2925497 4.681976 0.9764323 -4.410813 -0.75511616 -1.9537934 2.3465378 5.6126537 -7.6710896 -0.39853963 -0.162026 -4.251322 1.5464883 2.9558234 -2.467411 -9.921648 2.5604508 -0.1461497 1.378684 3.7404058 1.6106726 -0.33298126 -3.9370134 -0.4525573 0.24152334 -0.13048124 -4.1891146 3.5441346 -0.4323901 5.3021307 2.0270562 0.44552565 -2.7461488 -1.6801469 2.625233 2.6200309 -1.2428663 -0.12982126 -1.6989471 3.1200097 2.3987625 -4.722101 -2.5320158 2.3180583 -0.4675187 -4.745159 -1.0397373 3.2768686 -0.25574806 -3.0596519 2.6500587 0.7306048 3.870206 2.474421 2.339716 -0.49892813 -0.654349 -2.8364124 -0.8266429 2.5701954 -0.36463624 0.07919675 -1.0389366 1.2981255 -3.247228 3.5704243 2.1285381 -1.5583372 -2.3344057 -1.2319214 -0.738641 2.577056 1.2719564 0.9009011 1.8654665 -0.6254779 -0.4929179 0.3686968 0.91635615 -1.5201619 3.0433187 0.38545978 -1.871189 1.6809589 -3.8136485 -2.8501847 -0.5999264 -6.129699 -0.5103212 2.4132226 -0.45165047 -1.7484087 -0.026577175 2.3673792 5.8522468 1.4793351 -2.0549705 1.2472765 -1.2491987 -0.5137477 1.3347404 0.76905954 -1.4764483 -0.008917764 -0.52518666 0.07287661 -0.29036087 3.09072 -0.37537867 -1.1572418 -0.16754827 -2.5022297 1.5239812 1.4894882 5.205754 2.268345 2.4803028 -2.9288726 -2.015076 1.7619729 -2.710581 0.6107407 -0.86390615 1.0172 -1.5314466 -2.8499181 1.0147191 -3.5791316 1.4333334 1.3244662 0.3223837 2.317608 1.8102831 1.893431 -3.5060215 -2.768789 5.328595 7.1908193 -2.2732196 2.742386 2.6773994 0.6690941 -0.8882681 -4.9129615 -3.3606305 -3.9447274 4.1501036 7.2238197 -2.483993 0.14727396 1.0758588 4.7510667 1.1654444 2.308542 1.0279495 4.4936852 -5.1221642 -0.79253906 -5.4824386 -0.35195637 -1.3973119 1.7712933 0.8927184	(S)-orciprenaline(1+) is an organic cation obtained by protonation of the secondary amino function of (S)-orciprenaline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-orciprenaline. It is an enantiomer of a (R)-orciprenaline(1+).
101306810	4.2304573 5.8783703 -1.6745105 -3.3509622 -5.8651915 -6.088984 -4.9716372 -0.61690027 2.997992 5.5542493 6.229267 -4.892499 -0.10209671 8.532211 -0.101475336 -0.49213064 10.01105 -1.8461998 -10.275961 4.837582 -2.8248165 -9.8661785 -7.8715677 -0.8279495 -7.820714 -3.488929 -0.051914465 12.802609 0.25324154 -4.933546 3.0070004 -2.9754682 -3.5840347 5.8788066 10.901114 -1.735737 -1.7108858 6.469047 -1.4460803 -0.86563635 -4.229355 4.907912 7.6265736 -3.884576 -3.0279548 -7.7480187 0.55630004 -0.3842827 -0.51318026 5.5462236 9.043843 -4.5612144 3.9076505 2.0670717 3.3049235 4.810459 -2.6440797 4.1917553 -2.9265277 -0.06343952 3.9592414 -6.0262303 -2.2965167 14.448853 -3.7301605 1.737705 6.104039 3.0551863 4.1947393 -0.48982698 -5.0848117 2.0224316 -6.9798 -0.21667713 2.377326 -2.806385 -7.63355 11.45307 3.5701387 7.1112823 -6.4298263 -0.68109316 0.5839759 9.368167 1.6020792 -7.4438987 3.9045324 -4.372493 13.570646 -4.4251475 0.2537316 0.18407276 -3.8275986 2.392264 -5.585619 3.8524256 2.7130964 2.636565 -2.1207542 -3.1649964 3.3867836 -8.020055 -8.137936 -0.7932247 4.24306 4.406583 -3.9277549 -9.197957 -3.967108 8.205688 -5.1912417 0.5705928 0.035726316 -0.9996793 7.7576556 -4.1764946 -1.1163826 1.1236991 7.672982 6.0127883 1.2268696 2.0385857 -3.2708359 -1.754511 6.5616198 -12.138806 11.664895 4.572637 -1.2829012 7.133457 4.4832883 0.94550765 -11.360127 6.340849 11.524422 3.0705574 3.051625 2.8503363 9.487128 7.386535 -3.1771827 -1.1108255 -1.9692005 2.790512 4.3722954 -7.488845 -4.3726816 5.6334953 -6.76416 -1.8146638 -3.8466134 0.8952459 -10.229179 4.1991425 5.031284 -1.8419824 5.733479 5.7058306 7.8912597 -5.027957 -8.325553 2.815932 -3.8008487 -5.1761312 -6.5579486 -2.0536568 13.367836 5.826876 -9.360012 -2.2698195 1.032078 8.688355 0.97791386 3.7041454 -4.988949 -4.0709977 3.3492966 9.4862385 -3.766538 -0.87990284 -0.96920687 3.136832 -8.322574 -0.5064485 3.6937706 -1.8856087 -7.1859775 2.698678 4.314868 2.9805877 8.2533 6.3913336 2.7749808 -3.2459967 3.6306145 -1.0982826 9.322445 -0.08593533 1.591898 4.816408 0.7290865 -1.1079109 4.3111057 9.704029 2.861198 2.3225021 5.8150063 -0.13230397 4.7467303 6.605868 1.8494592 -2.790817 -2.1942732 -6.920643 1.2461889 4.284357 -0.32869744 -3.6071143 1.4222752 2.696308 3.0483851 -2.7273679 -3.7930243 1.8878384 -5.0911355 -4.7615333 -3.5999243 1.9589832 0.3768217 4.7621593 3.0743628 1.6124306 3.3145533 -3.3959396 2.9957662 4.48156 3.4390244 -0.4353239 -4.443646 -6.443755 -3.808166 -0.26418525 -3.3841918 1.0373914 -2.339869 -4.3215513 0.002562672 1.5020117 -5.469026 -6.023387 3.9709558 2.7107074 -2.8689315 1.1917311 0.21239221 5.699021 2.2556674 -4.092816 0.9800044 1.7004523 -4.409336 -1.0123041 -3.8592036 -2.7698274 -3.8787103 -1.4863068 -1.0995711 0.72608876 5.001532 -1.4894303 -0.2331738 -4.6026225 -0.76087344 6.6552076 5.774599 -3.8154747 -1.2490418 1.0580089 -1.3532025 -4.83969 -12.814063 -2.858469 -3.2289407 4.819132 0.939167 -4.31811 -6.1025176 -3.3933334 6.1139994 1.7459011 5.071215 -0.5227991 12.620446 0.5312375 -1.8465724 -13.48283 0.6501715 -3.8272612 -0.23250468 7.7865868	Dihydrofukinolide is a sesquiterpene lactone that is (3R,3a'R)-decahydrospiro[furan-3,2'-indene] carrying an oxo, methylene, acetoxy, [(2S)-2-methylbutanoyl]oxy, methyl and methyl groups at positions 2, 4, 3', 4', 7' and 7a', respectively. It has a role as a plant metabolite. It is a gamma-lactone, an acetate ester, a sesquiterpene lactone and an oxaspiro compound.
11331595	-3.2168188 8.475202 -4.5360656 -7.2649784 1.3476549 -21.948069 -7.7672186 4.538886 0.9416673 4.397189 15.758231 -16.03882 2.6403155 24.04138 18.677134 5.2192345 15.888943 0.38987246 -28.99563 12.354785 -7.891618 -18.148434 1.5615568 -13.974265 3.1666183 0.8213867 2.5679896 22.188765 -4.0598707 -2.4446018 1.4303502 -5.642204 11.032762 12.504946 4.454686 4.2697062 2.8017936 6.088723 0.23216268 -7.645187 -8.532493 4.430694 -0.21710178 -15.726243 6.1384106 -8.245234 17.385216 -8.466673 5.6597633 23.122885 14.255258 -1.4837756 9.379965 7.0550146 -0.14404085 8.356665 -21.038998 -4.32435 -6.1256676 -3.4634175 -5.706654 -8.345042 -4.9367495 6.7859526 -1.3927066 -7.9323616 5.9800577 6.3900633 -3.4465427 9.26961 8.936356 -1.6618994 -1.6793268 3.5054965 -3.5350764 -14.043136 -19.818768 25.34017 20.111446 14.3117695 3.325353 -10.765457 -1.6429883 -1.9776847 3.321522 -6.822978 -1.7831905 -8.096086 24.893858 -8.550722 -0.595842 -14.454623 -2.6628654 1.8865103 3.1527855 4.595107 5.7523513 2.9430778 -12.846373 -2.8519075 6.0013494 -20.04448 -21.770195 -3.9182637 16.643185 4.2405977 -5.283717 -9.328525 5.6355786 -6.432652 -11.10083 -3.3109543 -2.2626197 -0.0030864328 21.04504 -13.095649 1.8166612 -5.132919 7.0453935 16.621965 10.414001 1.202452 -14.379773 -7.708765 20.082874 -18.868763 13.373443 12.972617 -13.88355 7.604022 2.864611 3.7839394 -21.578033 -0.92384756 27.575172 16.44927 -4.121998 -8.990098 11.638363 19.164427 -9.0569 -4.631278 -2.590022 10.482216 24.391603 -17.497898 -4.5874376 3.301131 -18.629892 4.358409 19.6487 -5.0765758 -34.67261 7.9872994 -8.108289 8.30532 20.40386 3.834928 -1.5047208 -18.622507 -11.257022 1.3692882 -1.4421704 -8.133183 15.667146 -6.975983 31.841423 11.714055 -9.058006 -15.156945 -2.9436219 7.2341075 17.092499 -4.66619 2.894068 -2.1666975 8.247195 6.0023026 -8.615785 12.132998 7.104083 -5.6831393 -26.288961 -9.085052 9.011659 -7.5411563 -10.048153 2.250464 -0.2684841 6.5746093 9.890596 0.53386784 3.4725268 3.5335822 -18.129425 1.441464 12.839258 -7.212632 -3.3208523 -2.5229223 6.672992 -20.566458 8.664951 10.730246 -0.87265235 -4.115596 -2.9051034 -4.766656 11.66463 7.5150146 -2.019132 12.302601 -2.285453 -7.769257 5.7391114 3.5197632 -1.9903893 7.515588 0.72620237 -10.5971575 7.943215 -18.47147 -11.237788 0.6813876 -14.377532 -8.645458 9.153036 -4.286673 3.1972792 -9.954321 15.522317 17.959576 7.400428 -1.862379 -10.422407 0.8905281 -5.1391034 3.5191061 -2.4063644 -11.317434 0.56528527 -13.483824 -12.570813 1.2037021 7.042382 -3.9031847 2.162464 -2.1212933 -2.8758712 2.7576206 5.4237847 19.394152 2.4676888 6.959803 -6.513373 0.6288751 4.6050897 -19.061108 0.12896384 -7.194319 -2.7396505 -12.798422 -10.099529 4.863992 -19.008564 0.013399437 1.2223423 3.6303163 4.4482684 11.667863 8.187352 -7.531858 -0.9602026 24.228996 19.588545 -4.7686343 10.00093 10.992388 6.49248 0.3931963 -23.224117 -14.115654 -10.650743 13.222859 16.225315 -17.308002 4.022651 -3.5855806 18.687817 4.431124 0.21227747 -0.86056215 19.058407 -1.5394721 3.8266883 -15.595621 10.430315 -12.756764 8.324982 9.0584	Procyanidin B3 3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of procyanidin B3. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B3.
92430	-1.440501 6.219526 -1.8522226 -3.9725084 2.8855422 -6.928488 -9.191448 2.9795265 -7.4605765 3.1957788 6.657283 -7.4170256 2.5528054 9.83779 3.5962021 -4.204876 2.4800289 1.8265437 -12.417451 6.5942187 -7.594062 -0.88835496 0.2657917 -9.768685 -2.462929 -0.15922305 -2.7688594 8.715481 -3.0832047 -5.5899124 -1.150375 -0.08140563 3.2209353 5.443248 -0.55534565 4.4726443 4.7829123 5.7962723 -0.36989617 -0.5797258 -4.480384 2.9976485 3.2015038 -6.788966 -4.633392 -6.023058 9.22405 -6.0452747 -0.66010374 2.146211 10.255866 2.129229 4.369706 3.612843 -2.8044991 -1.4715301 -3.0204206 -8.275108 -6.641001 -1.492549 -0.94942063 -1.8694136 -1.8744928 5.9592624 1.8243669 2.9963927 -1.3010978 -2.6878135 0.92818016 3.6447465 -1.4028084 2.6483288 -3.3210375 3.7206588 -3.7847025 -1.265047 -3.120611 8.47231 7.23406 6.584889 3.9872422 -3.6464715 2.0412161 0.5463481 -2.194749 -2.5539436 3.4020085 -2.23908 12.836574 -2.4407346 -3.7921438 -9.171961 0.64547455 -0.8382248 2.4222095 1.5435306 2.515932 -1.4292934 -5.4673724 2.6651328 -1.053789 -3.48657 -4.873851 -2.9911928 0.8464161 5.080093 3.911311 -5.9700475 1.577617 6.863355 -3.7371223 -3.334945 -8.180352 -3.7412357 5.837804 -3.8234453 4.184672 2.0625937 0.9309385 5.9737005 4.549711 -2.9572484 -7.316034 -0.74651825 10.104452 -11.644614 7.522239 9.455011 2.1842375 2.6084905 9.484564 -2.072149 -9.773286 3.0635388 8.675476 5.219536 -2.6595304 -5.2648892 1.3884065 2.86444 -3.9050689 3.0872836 1.1323862 4.0820713 13.7995615 -11.84707 -2.7547374 3.4088778 -8.225582 4.2414193 10.628048 -7.9942174 -12.888269 3.7340117 -4.5435963 1.0038148 4.229212 3.3580403 3.8507988 -8.688518 -1.5344204 -1.6392657 -5.471272 -2.926545 7.7057943 -3.5182688 13.080254 6.2715607 -4.4568124 -2.8760567 1.5590415 -0.3358171 8.648649 -0.5025797 6.276286 -7.3234205 8.589759 -1.8112018 -10.2079315 -1.730403 10.333068 1.5907434 -5.850224 -2.9047234 7.2155533 2.109023 -10.80621 4.4051123 -0.62217534 1.9102843 10.908658 -2.0082018 -2.3544438 -5.47907 -4.0447183 -4.11416 2.8817081 0.77381855 0.02686632 0.4162827 0.2243586 -9.32542 1.7825097 2.4852238 0.10630205 -0.3093493 -2.0734167 -2.3725111 8.201705 4.0094924 -4.928336 9.292142 5.1175923 1.9144716 8.690494 3.6805997 -6.2718544 6.053332 -0.47823644 -3.732289 4.7864304 -11.95753 -10.204515 -4.9170256 -13.386359 0.7104308 7.895277 -2.5406287 1.5786548 -3.0170171 4.201957 14.364155 2.1456285 -6.1001387 -2.7709935 2.5645754 -1.5794442 1.9564403 1.3358103 -0.33761606 2.4767842 -5.7009177 -2.0554614 2.024743 -2.0315619 -4.1046305 6.3380075 -0.8595754 -8.489058 4.0180902 0.8922276 8.017937 9.200884 -1.3674703 -7.366811 -0.1567736 4.5646243 -6.5986147 0.5647246 -9.828373 -2.4918897 -2.0348005 -8.393834 3.357542 -6.4983473 -2.9760675 -3.4627116 0.27059472 1.7640058 5.153108 2.4299664 -3.0673637 3.360261 8.477226 15.107443 -6.008304 2.8795393 6.7706337 1.607863 -2.203749 -8.85857 -10.702389 -9.843575 9.2754545 5.8271794 -0.54620963 6.767926 -3.4310834 4.9081516 0.10840876 4.320086 3.5607061 10.324904 -3.729308 4.4586616 -6.9078984 0.90250176 3.7736812 1.0108693 6.2134404	Silafluofen is an organosilicon compound that is dimethylsilane in which one of the hydrogens attached to the silicon is replaced by a 4-ethoxyphenyl group, while the other is replaced by a 3-(4-fluoro-3-phenoxyphenyl)propyl group. It is an insecticide used to control soil-borne insects. It has a role as a pyrethroid ether insecticide. It is an organofluorine compound, an organosilicon compound and an aromatic ether. It derives from a 4-(trimethylsilyl)phenol.
21359	-1.092527 1.6206802 -1.0126201 -2.6239233 -1.2407765 -3.1552646 -0.25215986 1.612531 -1.6296713 2.530145 2.690477 -3.7559972 1.8223441 0.28824013 0.53936195 -2.2259643 -0.36881733 -1.322747 -5.993204 0.8409219 -1.1908172 -3.1425557 -3.3105912 -4.6770887 -1.256309 0.71831775 1.1152525 4.2784314 -2.114493 -3.6290553 -1.1164216 -0.8089146 1.1802793 2.6824627 3.2789779 2.633665 -1.8985028 2.902088 1.968799 1.6494627 1.091175 -0.19386223 0.10239368 -0.6609633 -4.108304 0.4404449 0.31396455 0.6057697 -1.3242502 2.902899 3.5340173 -0.8395491 1.4319904 3.4964552 2.808026 -0.48890907 0.09263739 -0.7419838 -0.082142994 -2.8099728 -0.5104618 -3.4594421 2.2286882 5.814254 -4.2101183 2.829313 1.5432005 0.2360757 -0.26632413 1.4697361 2.384562 2.5895474 -4.3778 -0.24313353 -2.1603975 0.14300595 -2.8968043 0.58267844 -0.23940638 0.13617003 -4.0306673 -0.0664857 -0.81180567 2.4931617 1.9916904 -1.5995202 -0.5488118 0.37812907 1.2668488 0.21269025 -1.4963757 1.031251 1.7821047 2.5147605 -0.8878777 -0.47946584 1.5563986 -1.3668007 -0.48592043 -0.48251462 2.342376 0.97585 -1.8719596 -1.2009058 -1.6236502 0.043276913 -0.27684206 0.7508057 0.04191561 1.2886586 -0.7483997 -1.2432259 -4.5709105 -0.9597281 -1.8925073 -1.9044249 0.22924381 1.9404416 2.4979992 4.204936 0.64772207 1.0426495 0.5609244 0.1359474 0.86105746 -3.7464008 5.1805186 3.1717649 -1.4357785 1.1218423 3.5293 0.88305897 -3.4364197 3.5879104 3.7352874 -0.5802461 -1.8308387 1.9491107 7.7091517 2.7238035 -1.5547518 0.37234205 -0.0431917 3.9273553 5.3127065 -7.101282 -1.8218833 2.907171 -4.324427 1.460845 -0.7151106 -0.41355294 -5.056574 2.543941 1.5551718 0.27134535 2.2963946 4.0423284 4.148658 -2.8410144 -5.230063 1.1428926 -0.51853925 -3.797846 0.17316087 -2.6299798 4.1779056 4.2162676 -2.344602 0.37856734 -0.28402042 3.0717049 0.9459338 0.7919841 -1.6019214 -1.4409221 7.3557367 3.6646576 -2.7536469 -3.767248 1.2995697 -1.2528843 -4.1419263 -0.51316816 3.463553 2.8057106 -3.2312598 -1.361368 1.8979803 0.7277479 2.9672928 4.1875453 1.9391516 -2.980073 -0.87980896 1.138527 1.7382754 0.61044955 2.1381936 -0.28801236 -2.4155307 -0.9716512 1.1150913 2.3219657 -0.6439163 -0.9821465 2.1131632 -2.0494308 2.1316764 0.07121974 -1.230889 1.4827273 0.3943917 -1.661402 2.6323152 1.4861928 -1.2635314 0.013183817 3.0557952 0.32185882 -0.7728447 3.4056919 -2.5958083 2.664309 -6.3567357 1.7670953 -2.3525012 0.6475208 -2.4910412 2.410999 0.7716836 3.2139916 -2.5271587 -3.0910714 1.1179827 1.0848483 1.3638561 -1.6086636 -1.9872386 -2.8790839 1.0676906 1.1691357 0.6552202 -1.5610354 -0.85041213 -0.80474246 0.29049206 -1.521526 -3.0103276 1.5234805 2.6269386 1.2225374 -0.49314594 1.1159252 -0.47291338 -0.4341307 3.4390695 -3.9968581 -0.13745177 -0.22075705 -0.5614543 -4.261449 -2.284216 -0.8747832 0.65818954 1.9699149 4.5390396 2.2903924 3.9723501 -0.95364726 -2.1847901 -0.8936246 2.7692697 4.06607 2.7896323 0.5394853 -0.30164742 0.6913001 0.39665967 -1.6084073 -4.8849306 1.353405 -1.508036 0.34177548 3.1929524 -0.9403131 0.40457928 1.0629376 4.1914935 1.5779148 6.399971 0.1392027 2.469543 -0.8678723 -0.53516155 -3.7891414 0.5868239 1.1266367 2.5286994 0.93831027	S-prenyl-L-cysteine is a prenylcysteine where the prenyl moiety is attached to the side-chain sulfur atom of L-cysteine. It is a prenylcysteine, a L-cysteine thioether and a S-hydrocarbyl-L-cysteine. It is a tautomer of a S-prenyl-L-cysteine zwitterion.
421610	-1.6399629 8.606101 -5.6560597 -4.3132358 1.6507161 -4.646306 -10.724536 6.1301866 -10.777981 7.5905075 8.112236 -8.742791 0.9857023 10.937027 7.3643484 -3.0293815 5.528282 1.2260118 -12.585871 6.8163886 -6.9230585 0.11770533 -5.1702876 -9.665014 -0.48721346 0.95720565 -2.1955867 10.983544 -0.43901205 -11.190204 2.1254132 0.68623495 -0.4132257 7.0485086 4.2690773 3.1611276 3.8116543 6.445367 -1.3385819 -2.5335162 -6.1075783 1.9423363 8.346088 -4.834051 -4.1207113 -1.5249658 10.36328 -8.443884 -1.2135367 2.5853307 9.506146 -3.753025 6.909008 0.60822916 -3.3325205 -0.31265032 -2.4239259 -6.1690025 -8.831209 -1.04554 -1.6131668 -0.94086385 0.46032128 9.229587 -3.7992933 4.146734 -3.679359 -3.4706197 -2.1931362 1.7978451 -3.9069948 2.3287652 -3.4925294 1.9505992 -1.6737143 0.37835455 -1.6637702 9.415528 9.589799 9.084307 0.36566928 -2.744834 2.453762 2.1055362 -0.16627416 -2.5392272 7.200927 -2.6676376 11.818288 -3.810092 -2.0516622 -6.7101426 -2.3167956 -0.5600753 -1.2780098 4.0590534 -5.748105 0.23169203 -4.268531 -1.0575805 -5.153086 -8.147022 -6.0306787 -2.6394095 3.7066863 4.5979342 0.8624017 -7.4413753 -0.8429861 3.0545688 -5.503489 -4.8825765 -8.471317 -6.834622 11.063147 -6.1713533 4.6052785 6.7290998 0.36610097 8.571567 2.094516 -0.8348091 -5.8353825 2.5074918 10.588161 -13.201981 8.828245 9.741263 3.7976325 4.700338 10.26783 -0.039192088 -16.23424 7.733859 9.564055 5.149958 -0.8197197 -7.137016 2.6950476 4.7261753 -4.552819 2.7195282 1.6186061 3.6295207 10.589511 -7.7708516 -0.9086515 4.529266 -10.309519 3.7285063 12.115967 -8.308981 -15.024755 3.5476513 -3.7142673 -4.3152657 2.720686 -1.0651782 4.6619473 -10.995806 -2.389522 -2.162963 -12.644733 -3.416851 3.0312648 -6.1666107 17.30278 9.481871 -2.7231798 -1.2542055 -0.13519573 -2.928731 11.125256 2.3438067 6.0941634 -7.0008154 3.8550007 1.0590464 -12.952588 0.6652546 10.523327 -0.60416377 -6.7212963 -0.73564863 7.2361503 -1.1558444 -7.2715487 6.778809 -7.2450647 0.16779965 12.918957 -3.6096401 0.61007464 -1.7669203 -4.256245 -4.604865 1.4700121 -1.8996532 -0.58129114 3.0687656 8.717707 -12.041751 1.6362957 0.57358384 3.121929 3.1889644 3.0110748 -1.3930182 6.221843 6.099639 -0.60686874 9.657658 6.420195 3.6594 8.036853 2.3453808 -1.6864716 4.9427037 -3.0539613 -2.7859597 5.0382495 -14.888642 -8.921185 -5.6268644 -8.643884 -0.24767463 7.4389515 -5.07326 1.6091167 -3.3068304 1.6328546 8.591408 2.4831166 -1.2426043 -1.6919487 4.508266 -6.601795 0.12072343 1.6912607 -1.550773 -0.43090978 -7.8200917 -7.139506 0.4160402 -5.746995 -2.201896 5.5697775 2.29271 -8.730536 4.0602098 6.486829 6.383059 9.50536 -0.050507426 -5.3837547 1.1026 6.221564 -8.584242 -1.0784531 -10.051809 -2.2420223 -0.047947317 -7.786344 5.761775 -8.339669 -0.9536368 -3.3065958 -0.4183062 3.2894921 11.250438 -0.12766492 -2.708745 2.2007072 11.861516 17.591059 -9.6527195 0.40632653 5.218162 -2.7410617 -4.3404517 -11.887998 -10.188256 -7.8306146 9.453482 2.6600826 -3.8241856 8.622626 -4.3232093 5.0438805 0.1756314 2.718597 1.395334 10.576018 -4.079452 3.237273 -9.046635 3.3604636 3.8464265 2.804078 4.239389	GANT61 is an aminal that is hexahydropyrimidine which is substituted on each nitrogen by a 2-(dimethylamino)benzyl group, and at the aminal carbon by a pyridin-4-yl group. A Hedgehog signaling pathway and Gli protein inhibitor. It has a role as a Hedgehog signaling pathway inhibitor, a glioma-associated oncogene inhibitor, an antineoplastic agent and an apoptosis inducer. It is a tertiary amino compound, a member of pyridines, a substituted aniline and an aminal.
10493930	-2.7138836 3.3107316 1.6943209 -2.366834 -0.7303814 -8.899737 -0.109178476 -1.4458187 3.5197752 2.8659246 1.5289061 -3.6919556 -3.9638848 4.7652416 2.4547079 -0.65835094 2.9443488 -4.011964 -12.279975 7.13969 -4.960287 -8.789535 -4.413967 -3.5590115 -5.7195144 1.3782644 1.4179046 5.716059 -0.70510966 -4.6416125 2.3076742 -2.2759528 -0.031558916 6.523374 8.653369 1.6854302 -3.3147647 6.3719945 -1.1861748 1.3985808 -4.1173024 2.957191 -1.291755 -1.0731736 -2.2388334 -2.81568 0.119944006 1.6202791 0.5643681 10.63598 4.0661182 -1.6973387 4.837585 0.9145992 7.151003 0.57478714 -0.7288011 4.84557 -2.5612664 -2.1213198 0.89036953 -4.6519623 2.2122035 5.3390875 -2.5188434 -0.9794202 3.5408432 1.8863376 0.83985513 -2.5681117 -0.7638855 2.5149574 -7.262305 2.7704413 -0.99879575 -3.101656 -8.951298 5.918017 0.44342178 3.9322586 -8.1242695 -3.6182697 -2.5397346 2.016828 3.8811555 -3.2186553 2.802298 0.56156635 7.651659 -1.2726616 -2.3020492 1.1109837 1.2772766 2.7846737 -0.75875664 0.6865659 2.9634793 1.663451 1.276314 -1.3257761 5.2168713 -0.72020173 -6.690133 -2.0176868 3.4915028 2.325897 -1.780398 -1.6923454 -0.48187894 5.051242 -5.6558213 0.27856958 -2.1053283 -0.1723536 6.8432965 -4.3134656 -0.6609615 4.03824 4.513823 3.140073 4.9592586 2.4868193 -5.148579 -1.2634482 4.4141407 -10.680274 10.0299225 4.346475 -6.9960165 4.956684 3.1212761 1.8465428 -8.460694 9.604007 9.878888 1.5324748 1.2005273 -0.6576625 10.35448 6.28766 -4.77162 -0.5362734 -0.58239067 2.18531 10.289194 -6.7668104 -3.4510946 8.271665 -6.859777 1.300783 3.3682415 1.5589082 -5.8231344 3.921932 -0.5137647 2.6045258 9.009175 5.3944497 10.750864 -3.161715 -10.920518 0.77807075 -4.3176947 -1.5327821 4.221385 -2.0302176 13.680604 5.551199 -7.801462 1.1162311 4.839589 8.385752 3.027998 0.79091024 -2.2358708 -1.6338389 8.4013195 9.126796 -4.2488046 -5.2996116 -3.216778 0.32222694 -5.482993 0.81338215 2.1223965 -2.0097291 -0.8970754 -0.93357766 3.1904624 2.046816 3.4122114 3.963601 1.8685474 1.7317342 1.6253499 2.3874686 2.0430994 -0.25315988 1.7029114 0.9976376 -0.69793606 -0.8166712 3.9079194 8.239373 2.6238835 -0.7579183 -0.25115296 2.057419 1.596641 4.159062 1.1218164 -2.0345504 -2.758131 -3.0810218 -2.9310312 3.6509826 -2.804535 1.5610719 3.0041323 -2.724917 -0.24136803 0.42702162 -0.75926876 5.313819 -4.7442575 -3.8609643 -4.5779896 3.230781 0.5937371 3.074942 0.8328224 2.2060902 -0.7238966 -1.2672703 0.1033373 0.47988582 4.3366027 -0.7408629 -6.894946 -3.087823 -1.0170645 0.4141736 -0.10656725 -2.1717324 4.941662 0.9097781 0.9249676 -3.161753 -2.0379233 -1.725912 3.1001291 1.6422791 -1.429051 4.037965 1.63549 2.7884233 1.7494427 -6.5265374 -1.8077062 2.4866168 -3.4446492 -2.7858226 -1.5621551 -1.2109432 2.1658561 -0.56480896 3.1391528 2.9276333 5.8223777 -2.2273197 1.006 -2.2982714 0.769611 0.34102422 8.470502 4.283779 -1.258959 -2.975249 3.1952443 2.6252313 -3.527084 -0.32815683 -0.5981851 3.1952033 6.197395 -3.7607934 -1.830655 -0.9389546 5.745529 0.9190892 3.409738 -3.2159615 9.478894 -3.866708 0.5499952 -8.98018 -2.3173528 -1.5114876 3.7179127 4.024945	Methyl 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranoside is an N-acyl-hexosamine that is the methyl alpha-glycoside of the terminal moiety, and presumed antigenic determinant, of the O-specific polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It has a role as an epitope. It is a N-acyl-hexosamine and a methyl mannoside. It derives from an alpha-D-mannose.
45266665	14.617993 25.015009 5.5037894 -11.2365885 0.54467523 -33.027077 -7.938233 16.037256 8.562907 21.478579 21.748035 -20.902044 -4.597059 16.53219 6.4051094 -8.124687 14.965516 -5.39819 -41.46546 18.345867 -29.576395 -28.436007 -26.727686 -17.749352 -27.21229 10.786703 7.946275 31.689093 -8.416705 -22.084076 -0.26357025 -0.44551164 0.019965686 23.147003 31.289474 7.3509808 0.90109134 22.31918 -6.9288387 6.625808 -21.169117 0.6683892 5.8343554 -8.109188 -19.939285 -0.77874094 11.254274 0.21121112 -5.911454 14.460039 27.816868 -6.4642143 19.397696 7.2513213 23.602482 0.6860239 3.5676844 5.1664443 -11.072265 -12.337606 12.394535 -18.925436 7.1614504 24.2958 -9.100363 -4.03524 12.120538 8.931049 6.8433833 -4.230831 -5.1141214 13.390969 -27.807087 7.492879 1.4137571 -4.745699 -24.592804 13.982322 9.4028 10.910526 -12.626324 -12.973143 -4.039458 15.976694 4.9326973 -11.803896 19.204079 5.2565336 27.541323 -12.059448 0.36488372 -2.8557115 2.1322646 5.9636054 -11.986229 7.2238584 15.723218 -0.089223266 -0.01025144 -0.93898576 11.839638 1.1297538 -19.899504 -1.5697713 5.8535876 -0.17870013 -9.926445 -8.209391 0.41145968 29.975721 -27.703686 -4.526061 -4.293019 -2.0420306 23.544645 -7.627346 -3.4271975 1.3035917 20.99942 19.787792 22.683329 -0.15530112 -30.65548 -2.6311924 17.619099 -34.222103 39.885357 21.34268 -8.840117 26.876614 16.759487 3.648974 -28.010525 22.046108 33.327652 3.1621962 13.94132 3.0250833 35.107864 22.4581 -7.6722145 -5.176641 5.090726 20.433895 29.479242 -25.414068 -11.721849 32.1064 -26.576271 3.294801 12.679661 0.19918075 -29.917278 2.565557 0.5084127 1.4546274 26.557304 24.869232 29.033268 -14.087405 -23.176798 3.5939126 -26.722237 -15.4608555 -4.7489557 -15.190169 38.294907 14.809411 -26.53725 -5.121791 4.8761888 16.857643 12.30879 -3.9556468 -2.3601043 -11.064257 25.334637 22.692467 -1.8858345 -5.3657193 -1.0689602 5.3663287 -14.3622 -1.2161832 15.295191 0.52253747 -2.9567142 -5.295052 7.5409784 4.16873 22.181055 20.62093 7.484046 -10.367958 -4.610083 8.0681715 9.295228 -1.7759295 -0.7019398 2.8897998 -4.7351203 -8.027432 17.841274 25.453451 7.7720757 8.449398 6.717078 -2.5592248 16.483152 20.297241 5.273199 -0.23227999 -8.830128 -0.9346592 -1.034558 15.627532 -3.0369613 4.1208262 12.450309 -1.4644511 1.0199125 -15.828255 -12.140352 9.192457 -17.146872 -19.3619 -10.585778 2.338261 0.095140725 4.8175483 1.3144879 12.561439 -3.5657992 -4.7223287 4.3645434 5.306356 23.845234 -4.694712 -2.603512 -13.164068 0.6092553 -0.060411602 -5.2596045 -4.1809444 9.072254 -2.0002477 0.5552822 -1.894824 -5.7412767 -8.278632 18.317997 8.776409 1.2970259 3.6574516 -1.6812588 17.022484 9.436082 -23.667381 -4.835221 2.0327468 -6.832698 -7.0018687 -5.698305 -1.6277169 3.53645 -6.859346 8.006811 1.5940757 15.806931 -8.59151 -1.5774155 4.167372 10.92153 3.3831635 33.850357 5.291174 -0.3907013 -17.256763 -2.2211437 -2.2162964 -3.4383597 -10.989632 -6.520042 1.0434834 15.088082 -18.588766 -13.295514 -10.408073 17.66966 -1.6139576 19.623192 -2.7398753 29.799332 -7.954401 -1.7933221 -30.587538 -2.339834 6.4761643 9.705876 12.194829	3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA.
54723877	-1.0629039 3.4557743 -2.268705 -2.8137302 -1.7822844 -5.680566 -2.4896417 3.1398487 0.4394974 0.7342859 2.1812801 -4.8122654 -0.22789621 2.4198532 1.8251765 -1.1561716 1.9098608 -0.55316347 -5.6107707 2.7168033 -2.4656026 -5.239787 0.04725752 -5.275796 -0.039831653 -0.9946242 0.60469097 2.8793385 -2.047513 -3.8150525 -1.0935501 -1.681329 2.7503233 3.2181726 1.0049511 5.3697457 0.26599678 2.1249204 0.7266544 3.2442577 -2.4367354 1.3361504 -0.18642555 -3.8142102 0.09558365 1.3483973 3.1400223 -0.93467176 -1.9949441 2.0997143 4.4816575 -0.14830965 1.198804 4.2986684 0.5643835 -0.6211598 -3.1377454 -3.2194467 -1.1877706 -0.3324407 -0.04641296 -2.133698 -1.5992247 -0.53806233 -2.5175288 2.7773566 2.4831302 2.6967213 -1.3174688 2.1962545 3.1199062 0.23101193 -2.121239 -1.6739593 -2.8783252 -2.5573316 -4.2486944 2.4506402 5.535189 4.4916725 0.17561501 -4.8457947 -0.47575676 0.556017 1.1715028 -1.7387141 -2.4693596 1.6346347 2.9783201 -0.81169075 -1.1807405 -1.493596 -0.3160574 0.6228686 -0.1244007 1.4415016 2.5463047 -2.1008425 -4.31789 0.32559383 0.4050703 -4.2493834 -4.872008 -2.440126 1.4533468 -1.2551314 -0.9296981 -0.8984902 0.5881418 -0.062269732 -0.76975566 -0.4364802 -1.624212 -1.3331689 3.6797729 -1.399019 1.6626087 0.958994 1.9385078 4.792005 2.608649 -1.362133 -2.9791684 -2.1483316 3.108561 -1.9662392 3.9015834 3.9271572 -1.2237645 -0.031394478 2.9965777 1.6290553 -6.4427075 2.2747447 5.3356705 3.725566 -0.25983104 -3.9036489 5.7806945 4.2720184 -0.7336798 -1.4122815 -3.5338626 2.1458921 5.984621 -5.986385 -2.281612 2.4559484 -2.1096056 0.7079164 3.4214628 -1.9743949 -7.3331757 0.48988324 0.1996672 -0.21066399 5.553389 0.46746898 0.3652944 -2.7575493 -2.807062 -0.61389685 -0.68548334 -0.5197031 4.4585013 -4.6882877 6.462866 2.2867289 -4.1924047 -1.6454335 0.74877536 0.49856636 4.7858715 -1.9240959 0.3505845 -0.0060499907 4.851026 2.874669 -0.56967986 0.08879407 3.5064247 -3.0721319 -5.7395606 -1.0636884 0.032508865 -0.89485025 -4.308158 1.9688233 0.19900246 0.43826163 3.2564006 0.8537117 1.0705354 1.1446766 -4.9342623 -1.5238467 3.1788538 -1.6063638 -0.7101385 -1.5272777 -2.662677 -3.9016578 -0.39779565 3.9069693 -1.2962005 -0.00042241812 3.2099752 -1.895712 4.305953 3.221248 -1.5093125 3.823226 0.680301 -0.18621889 5.245288 -1.0881463 -2.0481386 0.7878889 2.7183597 -1.2369571 0.13932854 -1.0870655 -5.6768465 1.3843448 -4.541019 0.3969781 3.2539482 -0.3263674 0.93944514 -2.8796606 1.6151175 5.5647187 -0.34485552 -0.99178463 -0.88781977 -1.067282 -1.5717397 -0.56531346 0.4161662 -0.44639456 0.54701924 -2.8719578 -3.4188032 1.0868547 1.0503122 -4.035703 3.002368 2.0077658 -1.8725394 0.5309261 2.7076912 2.0718057 1.3377991 0.13531321 -2.9562294 -1.148869 3.1893258 -3.0479374 2.3536327 -4.1545086 0.14187923 -4.100209 -1.3516104 1.2495542 -3.7646136 0.035079226 0.8410094 1.2282193 0.45179686 0.18229985 2.3653076 1.0188662 2.8844419 7.7511525 4.9512267 -0.9415071 2.2038722 1.7291629 -0.6539648 -0.66824234 -4.3930254 -1.8575174 -0.75660014 2.6293006 2.5816157 -3.5855289 1.827246 -0.11174812 1.9472255 0.42081574 3.596296 -0.48271275 3.1415508 -2.431421 1.2629482 -3.7868586 2.1181712 0.48792705 3.4249656 3.8386083	3,4-dihydroxyphthalate(2-) is dicarboxylate anion of 3,4-dihydroxyphthalic acid; major species at pH 7.3. It derives from a phthalate(2-). It is a conjugate base of a 3,4-dihydroxyphthalic acid.
7058174	-0.052666433 0.56095076 1.9160318 -1.747635 -0.05997026 -3.9297645 -0.96726227 0.19983605 -1.6142509 1.711255 3.28136 -2.583178 0.3300622 -0.58054507 -0.52537036 -0.89544785 -2.104929 -0.5159131 -2.4189749 0.9746955 -4.0138135 -2.5149267 -3.3004563 -3.3462842 -0.44104892 2.5759418 0.87895393 1.8714182 -0.83799124 -3.017411 -1.289226 -3.1667697 -0.5644062 2.9066718 2.329507 0.81762826 -2.1700666 1.9090948 1.671406 3.343879 -0.7186747 -3.1781902 0.38712868 2.010005 -2.0315104 0.8133072 1.3878623 0.16621116 -1.611421 1.715134 3.707246 -0.6611925 1.6826141 2.023037 2.0519392 -0.65409195 1.8984975 -0.13077734 -1.4795222 -0.0646007 -0.6684396 -1.7987452 0.9547456 2.6655984 -2.1814172 0.8243708 0.21832585 -0.02864043 -0.48700213 -0.34770688 0.7964052 1.6955842 -2.0773313 -1.1536571 -2.16361 -0.10116926 -2.176835 -1.7817805 -1.0807294 1.3742253 -2.25965 -0.48742378 -0.67389333 1.6051617 0.7603808 -1.6563216 0.071029514 2.190959 -1.2621168 2.061255 -0.63081825 2.0390484 -0.39654732 0.99272496 -2.4154642 0.4814352 -0.24351947 -0.62647104 -0.9337813 -0.088027455 0.77499247 1.2589935 -0.82318693 -0.49627075 -0.7428424 -0.72695804 0.31641728 -0.27360177 -0.72686577 1.9634485 -0.7875649 -2.0391655 -1.7896284 0.36281708 0.5696239 -0.91428745 0.7543577 -0.14353804 2.8489606 0.678125 1.725983 0.30703104 -1.4544002 -1.3513341 0.5805826 -2.1015463 3.64428 2.5396247 -0.10109701 -0.1733153 2.6361628 0.40463328 -2.1123626 2.0308254 0.3325821 0.13920555 0.26869208 -0.41835308 3.5935495 0.33181626 -0.5425614 -0.42826706 1.6462667 3.868886 3.8287816 -1.2835517 0.8142296 2.3786528 -1.2016386 0.952525 -0.96826935 1.515705 -2.8767314 -0.52706456 1.0314157 -0.92512476 0.7728195 1.2675363 1.4985641 -0.4813844 -3.520087 1.6706634 -0.2921311 -2.8294332 0.6068784 -3.5715985 2.384441 1.9940207 -2.500686 1.865453 -0.6603532 1.4788386 -0.5193753 -0.5642669 0.74224484 -1.2061918 3.9371803 1.5270705 -0.9515469 -4.3719826 2.968089 0.60871917 -1.0688909 0.55797046 1.1917274 -0.08467606 -2.8082888 -0.52340025 1.8683238 2.3063622 3.0220788 3.7879944 -0.21557364 -2.0150259 -3.2520537 0.9477698 -0.73726046 0.38122588 2.061942 -0.7385279 -2.4435368 -0.45591992 0.73090285 1.9355115 -1.1013397 -0.58333516 1.4590355 0.10277647 1.501726 0.9957113 -1.417179 -0.16301888 -0.33085173 0.28739533 1.7083988 1.2827357 -2.7121673 -0.22392926 0.78917414 0.4048637 0.18608995 1.7861769 -0.7801688 0.983286 -4.421161 -0.39264536 -0.32233664 -0.9772417 -2.2573538 2.2250962 -0.07047668 2.5121994 -2.1586998 -1.2562255 2.0126464 -0.130486 1.5210453 -0.65507036 0.56970114 0.8106095 2.3415153 0.62099046 0.3027447 -1.6812108 0.49289432 -1.7943411 0.52489436 0.66148776 -2.716503 1.7044113 2.043217 1.0480374 -0.07131933 1.8285791 -0.63348925 -0.038234487 2.4153693 -4.0595703 1.0102504 -0.1946499 1.736109 -1.1104757 -0.6976824 -1.523578 0.98588395 1.470532 3.0414011 0.5393931 5.1638293 -0.049750894 -0.5500325 -0.08596507 2.5765896 3.2746866 3.457202 -0.84374315 1.741688 0.16874592 -1.626785 -2.336821 -1.1961052 -1.1549326 -2.898478 0.26023 2.8625844 0.67208 -0.088632405 0.62576836 1.9714302 0.41539878 6.1053605 1.6198274 1.3205289 -2.491402 -0.3338421 -1.7059261 -1.0534931 0.5904435 3.2862592 -0.28345224	S-methylcysteine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-methylcysteine; major species at pH 7.3. It is a tautomer of a S-methylcysteine.
93341	-1.9966686 4.47104 -4.074304 -2.1380336 0.96689165 -2.4113674 -6.374086 2.1577353 0.072627455 -2.0474064 3.9825823 -5.1071634 0.21784714 8.69347 1.8214976 -0.4708094 2.7372055 0.027884558 -9.212533 3.5263946 -4.3855047 -2.403864 1.4329231 -4.673759 0.17566401 -0.3654958 -2.13019 4.424808 -0.9888983 -2.776983 -1.6775703 -0.97169495 6.337687 5.4988637 0.037572008 5.9949093 1.8463299 1.1154122 0.9450553 -2.004395 -1.0125234 -0.048310086 0.281608 -6.0450335 -1.4086287 -2.2203186 6.6836767 -4.434323 0.65981424 3.1274092 4.315628 -0.16711931 4.9913273 4.253371 0.7912778 1.8033401 -3.3634596 -4.3566623 -4.421483 0.15183079 -0.64523244 0.9873331 -0.13435549 2.6291037 -2.2630253 0.9104672 0.16470438 4.7841086 -2.134695 2.5547817 2.253349 4.2962813 -1.0103886 -2.668382 -1.6679425 -0.69956756 -2.4451952 4.920647 8.130946 6.4424276 2.579765 -3.570506 2.0182571 0.1051988 -1.3043889 -0.605498 0.034011465 0.063466296 5.999391 -2.8150249 -2.8882565 -5.1824903 0.84360135 1.2055396 0.01493872 2.7291548 -1.3358543 2.035145 -4.786031 1.2616329 -0.27962023 -4.1915865 -5.7890224 -2.6779056 3.5764287 0.05450874 0.5419799 -1.825009 1.0694628 1.081491 -2.487977 -4.323522 -2.929515 -3.662392 4.125816 -3.3810444 3.387441 0.72388494 0.30998474 4.2826123 3.0410924 -3.804004 -5.3831773 -2.4151897 5.620359 -3.6540225 5.5823903 1.5791126 -0.011787683 1.7528037 3.1666489 -0.89749724 -6.908209 2.2148604 7.7981973 3.3148732 -0.572262 -2.1698008 3.2070923 5.7627864 -0.440709 -2.0989728 -1.651311 2.5202994 5.524687 -5.6409216 -2.671958 2.7446244 -6.499811 0.128599 5.8269663 -2.2203412 -10.608758 0.6836704 -0.22864208 -1.2902769 4.767992 -0.23680767 -1.8866788 -6.9195666 0.84695214 -0.36115208 -5.202417 -1.7389618 4.003871 -3.7815948 7.7405696 3.3917356 -1.8032967 -1.7305086 -2.440744 -0.972623 6.5949616 -3.248126 2.7897916 -3.5966957 2.4129448 -2.0735915 -0.913343 2.273634 3.973979 -0.09405112 -3.2679424 -2.741598 4.7343354 -1.0403322 -6.3065906 3.4087524 -0.31258518 -0.8955185 8.526876 0.07944772 -1.0032858 -2.033483 -4.4460754 -2.3797822 1.196323 -3.8726501 -1.8271195 -2.4834008 2.5687873 -7.2666273 2.6660783 1.2833145 -0.2980742 3.0783672 -2.138348 -2.357902 5.4303017 0.4322707 -2.6073685 7.713197 3.995194 2.7986186 4.8793707 1.1753299 -0.76058143 2.0361602 -2.6160064 -1.2382629 2.8026197 -10.041317 -5.310428 -2.4822035 -4.141463 -0.7826336 5.8360276 -7.9048634 2.677923 -5.016923 1.9916093 7.29063 3.4321404 -1.9800807 -1.8933811 0.23268259 0.85537595 1.0722948 0.83995986 2.5116198 0.9983762 -6.8088894 -3.0640993 1.8628608 -2.1348698 -2.1430466 5.749432 1.3854059 -3.8478117 -0.41688344 2.112556 3.3426445 3.5550737 -1.7562594 -4.006939 -0.59006774 4.719672 -2.2702937 1.4208984 -6.0000067 -0.4273429 -0.94801724 -5.069126 4.8851094 -7.7318516 -0.611277 -1.9839666 0.07072399 0.22082326 3.5822554 2.5453205 -2.265258 1.7564731 7.029492 7.9258604 -5.54909 3.076006 4.7720666 -1.6754489 -0.9692304 -7.3040133 -6.1627445 -3.4975228 5.493392 2.100407 -1.251118 2.1562076 -0.9603522 3.617207 -2.3160038 0.26235074 2.1323714 4.013425 -4.98485 3.6144896 -1.4982272 1.9197489 2.9038694 -1.6356639 1.8098706	Diclomezine is a pyridazinone that is pyridazin-3(2H)-one which is substituted at position 6 by a 3,5-dichloro-4-methylphenyl group. A fugicide, it is used to treat rice sheath blight caused by Rhizoctonia solani. It has a role as an antifungal agrochemical. It is a dichlorobenzene and a pyridazinone.
25203075	0.023686115 2.5601444 3.1419837 -5.394549 -0.4885792 -7.2387533 -2.5043645 4.2070646 -1.3391647 1.9922615 5.647041 -6.632075 0.86090344 1.7023628 -1.4593616 -3.2399888 -5.295481 1.7288321 -4.9507937 1.7131008 -9.362329 -4.9885373 -6.431596 -6.5655875 -1.7692077 4.050983 1.799509 2.6762536 -1.6421046 -4.5237117 -1.0279397 -5.8768787 1.008009 2.9218514 3.7091959 1.8599342 0.9055818 3.6160128 1.8383913 5.544071 -2.936861 -6.754609 -1.0769076 -0.6963683 -4.0846605 1.9002736 2.2827399 0.7039289 -2.9922626 3.2313538 7.1197486 -0.5625839 2.6864424 3.7290783 2.834168 -2.2145991 3.211085 -2.6851375 -3.824826 0.17862299 -1.4676124 -1.8826042 1.9398009 2.78607 -2.673693 3.1804028 0.53844374 -0.8082756 2.2572126 -0.47338378 0.6343571 3.4325438 -3.8363132 -2.8179073 -4.938369 0.94537306 -4.1708937 0.17884484 0.23064405 6.2536807 -2.6466975 -3.9566472 1.2351282 2.1543415 0.95828635 -2.1339822 3.8572562 4.90643 -0.59682083 2.949631 -2.0590622 1.3277457 -0.9975193 -0.83648753 -4.448837 2.1237104 0.20535506 0.15535338 -3.9089136 -0.4943118 1.7630522 1.0155978 -4.169968 -3.6512802 -0.54689693 -2.3477054 2.1310985 -2.4583988 -0.5585121 2.6615636 -1.5702792 -4.1946144 -3.4388096 0.61140144 5.5245667 -1.4257023 4.3371897 -0.026373416 5.8749905 3.3246083 5.9560757 -1.2920808 -7.2795076 -1.8082068 2.000144 -4.8171906 7.255394 6.674548 1.7357814 -0.65464294 6.9796195 -0.0933298 -5.7774215 2.1336565 5.1222005 1.8891757 1.3753786 -2.9482543 9.284872 0.803854 -0.93032795 -1.1224375 3.948555 7.992312 6.691528 -5.479783 2.2609513 3.8629003 -3.9359097 2.0932 1.4270543 3.0655577 -9.97023 -2.722035 0.84705997 -0.5210574 6.390624 2.7122495 2.8854313 -1.2750341 -4.18557 3.8665502 -1.7735593 -6.655044 2.2055347 -9.024221 5.4802046 1.5472407 -3.7506516 3.8413608 -1.2801709 2.360127 1.7804656 -3.4715273 1.8217248 -3.2601514 6.406551 1.651806 -1.4190507 -8.031748 6.734212 0.38885072 -3.0218043 -0.52659833 4.803063 -2.9336603 -5.0156274 2.4257288 2.6599722 3.172311 9.263545 8.830468 -1.4951361 -3.5683694 -7.2349944 1.3275753 -1.6015459 0.52074146 1.6218941 -1.7633241 -3.8111515 -1.6802573 2.277455 3.096984 -0.8389343 1.0263176 2.7384388 0.33195195 4.4988694 4.5085325 -0.28796688 1.3427067 0.4253455 1.8630779 2.9145703 1.5529985 -3.8893585 0.9226586 1.5175126 0.25568444 1.142126 -1.1231029 -3.6715298 0.17765038 -8.413387 -1.7749972 0.21128942 -3.3628812 -3.387422 1.5876734 -2.8329632 5.477582 -3.0025907 -3.2872376 4.8811812 -0.83701134 4.5397243 -0.16686854 2.2527661 3.3499472 4.8327856 -1.5837775 -3.1757982 -2.392572 3.2815456 -3.710329 -0.6149007 3.014292 -4.3436112 2.7183497 5.1677356 3.2424262 1.1696539 4.3621445 -2.9966755 1.1565998 4.269485 -8.849141 2.74404 -1.8277915 1.2890387 -3.095372 0.30301812 0.512742 -0.14143357 2.9426813 2.0337813 0.41855744 6.8606668 -0.19484015 -1.9558144 1.9001333 3.3025415 5.5422096 7.9910445 -3.1286314 3.5772429 0.7218226 -4.598142 -3.4353821 -2.1920867 -2.6266046 -5.718102 0.07863689 6.6669507 -1.7690892 -0.4794775 0.15748791 3.661401 -1.9625144 8.840389 3.036367 3.1396363 -5.3083057 -0.9153489 -3.8358493 -1.5948485 0.40994403 4.7964473 1.8761693	2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion is a dizwitterionic form of 2-(3-amino-3-carboxypropyl)-L-histidine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It is a tautomer of a 2-(3-amino-3-carboxypropyl)-L-histidine.
10393120	10.203206 13.149806 -4.0650034 -3.8560042 -3.4807868 -5.260168 -16.648497 3.3241663 -4.6063776 10.391348 10.0214 -9.433295 0.24572217 20.730484 7.100123 2.0072637 14.957467 2.7301404 -8.489089 11.362863 -10.461141 -4.7432275 -14.948238 -7.1748285 -5.975104 1.0111506 0.09038021 17.931818 -3.6156173 -5.60769 1.8958478 -0.12462893 2.5713909 9.915794 11.2817545 -2.9598284 4.4126787 6.004917 -2.920624 -2.8226283 -7.884981 4.228602 17.548447 -2.5147433 1.8277466 -2.5871542 9.570126 -8.362324 -6.060361 1.7170193 13.762909 -6.3942738 3.6986504 -0.38402134 -3.9710793 6.9442058 -4.0416145 2.2020717 -8.072051 -1.2182858 8.72623 -6.4335914 -7.17356 13.809952 -3.56256 -0.7902608 -5.5705004 5.8788323 -1.6801289 -0.11666335 -4.7280073 4.0888247 -4.1020365 -5.4508758 3.18933 -3.0406666 0.01396735 19.261196 11.338593 12.449804 -3.5890107 -6.5362678 3.5254743 11.239009 2.5483706 -10.644071 5.4673786 -9.347215 21.152927 -10.379317 1.9105631 -7.3274097 -5.0210586 3.4479818 -6.491297 10.047991 -7.018828 -1.0177858 -14.501476 0.24575564 -1.5288513 -13.594262 -14.52829 -0.8676755 13.69382 2.8649516 -1.3598775 -11.283415 -6.5668864 7.964213 -4.1356583 -1.4510322 1.584344 -0.095893145 20.029205 -10.513301 2.4688194 -0.883228 12.509511 11.910465 0.724878 -0.28446048 -12.172147 -0.10434064 16.79569 -14.154397 15.333259 7.0058084 0.9786111 10.804816 6.8022666 5.3117113 -22.04907 7.3715124 20.350983 6.150667 3.3134027 -2.8026645 5.7805967 14.247659 -0.6907022 -0.27754945 3.7999773 8.960938 6.7483354 -5.566454 -8.441366 9.574714 -7.1946545 4.7944555 2.8659608 -1.406269 -15.9551735 2.3611963 -0.8602271 -2.3668437 7.0309463 4.3878045 4.6925387 -10.9444895 -4.029621 -2.225596 -14.389595 -5.7580576 -4.01731 -10.566671 17.745762 6.0410175 -6.910195 -8.109016 -7.280286 -1.3750557 9.354949 -4.0894446 2.3101115 -1.4990385 -5.1724195 3.420733 -4.588368 7.130461 5.858594 1.7413567 -8.552007 -1.2790712 11.505017 -6.810691 -7.939164 4.867043 -5.136765 2.869988 17.390684 1.2552344 3.7698224 -5.8207603 -7.5246716 1.5331157 7.0501647 -5.511902 0.70864534 4.085225 13.466272 -8.742977 6.143031 7.9153643 5.434058 9.368624 7.332748 -4.7100425 7.4953723 12.918318 3.374269 5.1574416 -0.061796583 2.127721 10.535695 2.7336044 -0.7731083 -5.169958 -6.0191035 -1.7940258 11.167019 -18.119917 -6.2940454 -11.523729 -6.2167287 -9.0871725 0.82706785 -7.4024105 2.5035832 0.11757506 -3.4143765 3.8448327 9.007476 -3.924848 2.0293696 6.3264766 -1.9148339 2.933385 2.7153466 -8.71019 -3.024852 -13.0582 -12.691676 1.5743408 -9.807487 -4.807535 3.9206767 4.745087 -9.496686 -3.9261827 9.353707 6.9442806 9.4900875 2.4294293 -2.8122268 8.739589 8.32579 -12.133951 1.2623948 -10.105183 -12.063082 0.99583393 -15.153002 4.9543395 -15.293391 -6.890367 -1.8953284 -4.243541 7.593673 7.8312287 3.6964633 0.3054127 -5.6469865 14.821465 15.254301 -12.525343 0.2851664 2.5881376 -7.86672 -7.9906855 -14.435558 -9.972118 -9.957489 7.235366 3.9974937 -12.131705 -5.3329597 -2.4603128 5.4521284 1.2958237 1.8556633 -0.42744452 16.575743 -0.14544022 -1.4603741 -13.108453 4.7697644 -5.5767546 -2.1248472 8.786192	6-hydroxymanzamine A is an alkaloid that is manzamine A with a hydroxy substituent at position 6. Isolated from Haliclona and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as a metabolite and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of beta-carbolines, an alkaloid and a member of isoquinolines. It derives from a manzamine A.
52921587	-0.38444784 3.5129952 -0.711489 -8.599128 0.66358924 -9.1729965 0.47892523 5.2490497 -4.7149 1.922219 3.877453 -10.441695 0.46526715 -3.538279 -3.3726041 -4.892937 -3.1725097 -1.6063116 -9.463679 4.8665185 -9.742031 -6.6105976 -4.8144417 -9.821348 -3.709988 4.8864574 4.195604 4.334237 -4.92537 -7.4179196 0.54124534 -3.8881853 -0.02513022 7.422655 5.0993543 5.1319785 -2.5937712 7.3145957 -1.6491793 9.991708 -2.5723057 -3.074057 -3.4259758 -1.0826774 -11.446209 0.058088258 -1.3871969 3.48951 -3.2090938 6.744805 5.4105544 2.8885705 0.30345327 4.4810147 5.110841 -1.9476744 4.5468097 1.1572623 -0.1690534 -4.271169 -1.8862363 -6.4675074 9.123127 8.178352 -4.759141 4.5043254 4.741585 3.3596258 -0.93857276 0.944258 0.6497551 5.7717347 -8.981526 0.59384924 -4.399005 -0.4121564 -3.8443274 0.3181613 1.3465031 6.8046894 -8.890399 -3.131981 -3.0239925 6.688674 5.7903233 -4.4886456 1.0174652 5.2229505 7.1764517 -0.32487544 -1.9802518 2.1403453 -1.1506256 4.0092587 -1.1816863 2.1412957 0.50956327 -1.1190296 -2.7098765 4.960545 4.6139264 4.629452 -3.029562 -2.8192918 -1.9703424 -2.6397443 -1.6044359 2.1622026 -1.1069102 6.448086 -5.0213847 -3.645304 -8.144876 1.187025 1.0342361 -2.221504 3.0570436 4.964469 2.8330183 7.8629355 4.521205 0.79247767 -7.005833 0.41951346 1.5565937 -8.424951 9.633536 9.856164 -0.77074176 2.0134652 12.900146 -1.5068232 -5.958799 6.599375 6.525718 -3.278801 -2.4428403 0.4373869 14.09484 -1.417748 -3.2685976 -1.5934987 2.3088794 6.6866374 9.973501 -12.34458 -3.7925248 7.2336316 -7.572997 1.0076112 2.137276 -1.2312151 -5.5338445 5.0861173 -1.7046368 0.43219495 7.5343447 6.1259365 7.541504 -2.809677 -7.6013284 -0.09471784 -3.9677465 -7.4853497 3.5759053 -6.238068 10.278536 4.7347627 -3.8148863 0.43987024 -2.5728092 6.4852266 1.2266968 0.65070844 -1.6357205 -3.895856 14.29563 9.038897 -12.392617 -15.177393 6.5487533 -2.517378 -4.7162533 2.5800292 8.355064 5.059655 -2.2967858 0.15568648 5.5538797 7.049405 7.306557 9.222654 0.9740187 -5.282946 -3.1690032 1.8207574 2.9131217 4.479971 2.8097522 -1.6496046 -6.3686395 -3.3701308 3.4870865 5.3230076 -0.529412 -4.1313787 4.8556557 2.0267425 4.5504045 3.6445663 1.3803856 -0.038731463 0.19998258 -2.4560833 2.0578866 3.4686174 -6.96091 0.35033163 5.5247974 -0.31175607 -1.2917429 4.9088573 -4.964019 4.278766 -13.582654 0.5424017 -6.2482285 3.2768526 -7.532013 7.0795283 -0.5483144 4.106391 -8.785438 -4.9730153 4.162092 1.6203994 6.4238296 -0.7622235 -1.367094 -0.27507645 2.862456 1.473769 1.2366387 -1.7483145 3.0701237 -2.4871387 -1.5072342 -3.1545641 -5.2286463 3.1339269 8.286889 3.655693 -0.7028954 5.238162 -4.2146745 0.51449543 7.4236126 -6.457361 1.6040783 0.89355946 0.73754025 -6.7748866 -1.4833581 -1.2148795 4.702015 1.7193869 6.6549926 3.6650424 7.6608934 -4.1779566 -3.5071065 -1.2137638 3.625286 3.6027021 7.298766 -0.6546619 -1.0991452 0.31736964 -1.3469247 -2.9777331 -6.7113976 -0.41920418 -2.131015 1.8594515 9.426954 -1.0008855 0.43512246 2.0186338 4.8434205 -1.1050134 12.077497 -1.7858944 5.765281 -4.4063005 -3.02238 -9.701082 1.5804561 1.733567 5.489775 4.4032183	N(6)-(L-homocysteinyl)-L-lysyl-L-leucine is a tripeptide formed between L-Hcy, L-Lys and L-Leu in a linear sequence, with the peptide linkage between Hcy and Lys being from the carboxy group of the Hcy to the epsilon-nitrogen of the lysine.
5281608	-5.4956236 1.7756577 -1.6619221 -1.1975851 -0.8777352 -8.670195 -7.0448804 -1.1320478 1.3902078 0.4899454 11.856949 -11.6586895 -0.81090987 18.90795 9.449211 0.18709321 7.003224 -0.5237514 -15.905345 9.255588 -2.2411797 -5.468383 2.0812602 -5.682536 -0.5559247 -1.9711618 -2.7261286 11.847005 -2.2080305 -1.6731052 3.1453502 -1.2235553 6.091509 5.710442 2.4608555 5.6754475 -0.7419135 2.5915978 2.6700985 -3.4907963 0.8526217 4.5350757 -4.1269817 -9.95205 6.092936 -7.377997 9.260748 -8.157019 5.0912614 7.905197 7.1842093 -3.1653423 4.089382 6.0219254 -0.42611483 3.343085 -5.849546 -4.718799 -5.5626783 -3.674523 -4.854296 -3.5270748 -4.770658 5.4584236 0.20019531 -4.504317 2.0273259 2.0004563 0.27428597 6.2763977 3.3906226 -3.1788716 -1.0906465 2.5927966 -2.9245014 -4.393228 -10.167615 15.21973 9.776018 10.347721 -1.7562839 -6.7163777 -0.89352685 -0.08907498 2.823446 -1.1831429 -4.1260495 -5.4272404 14.451219 -4.3485184 -4.0044675 -6.7026386 2.0564485 -0.36267328 4.7981744 2.730495 3.6481707 0.3184913 -1.3902113 -0.28931808 0.17354664 -10.696467 -8.551352 -3.889565 4.2628307 4.7559 0.80747586 -9.234657 3.7478456 0.39217457 -5.9074807 -1.5431297 -6.293823 -0.54635936 9.048698 -3.655484 1.0398968 -1.2226102 2.9952326 6.2975216 6.8078656 1.130459 -4.470538 -1.513296 9.5218315 -10.224014 8.064707 4.7241783 -9.307861 3.5035634 3.718402 2.209649 -10.828074 3.5219533 12.642427 6.484993 -1.3436257 -2.6523304 4.3580995 10.287089 -5.6865225 -3.1488276 -5.0808825 5.1772037 11.920969 -8.70793 -1.8108693 0.6884594 -6.2023396 1.4982846 8.945363 -2.7482524 -17.232126 4.778388 -4.904418 5.652855 7.847045 0.8704951 2.7095344 -9.759224 -7.058812 1.0699902 -2.572008 -3.6653783 14.150963 -4.9879837 12.675235 9.13849 -3.8156931 -3.8916562 3.857119 4.2150707 6.509667 -2.8280683 2.6736512 -1.3729011 5.6396074 3.381574 -5.695159 1.8092864 4.487584 -1.4284155 -8.456825 -4.845573 5.114564 -4.347365 -7.666143 5.3165145 1.0259848 1.913831 2.7635431 -2.4384773 2.4974344 -0.2604905 -6.033013 -0.4937902 3.1803546 -4.8438387 -0.80181557 -2.030487 2.8547895 -6.636626 3.4646301 4.1266747 0.37661818 -0.41452578 -3.0094974 -0.91680413 4.6649494 3.1838307 -4.736597 5.8408146 -0.17668062 -1.1840882 4.631643 1.8787483 -0.89226425 7.828337 -0.9094397 -3.3083935 4.160569 -9.566223 -5.975616 -0.49518263 -7.174412 -3.1772473 10.828415 -3.124456 2.3537514 -5.8985567 5.0399923 11.663656 0.6327735 -3.7975316 -3.3945029 0.416557 -2.8335588 0.35745552 -1.9775302 -2.7257345 0.2781186 -6.1334176 -4.361253 -1.6105553 2.9247105 -1.2374523 5.321486 -1.2539976 -2.8535 1.2405394 -2.0622926 5.2482443 7.798025 -0.31665295 -4.226784 -1.6342077 1.4732589 -7.8017144 2.7308524 -6.601673 -2.4089594 -7.255704 -5.797198 6.1723547 -6.6693316 0.33576068 -2.7347267 1.3910763 0.021577232 6.097681 5.411843 -5.449792 0.8063936 11.347024 12.0767765 -2.096886 6.6491823 5.769697 5.0079536 -1.8979245 -12.963545 -7.5588603 -10.469562 8.838341 8.036925 -6.0690975 6.215291 0.50487506 7.9923015 0.69000626 0.96991146 1.2446076 10.544148 -4.215721 3.5017893 -4.8735905 -0.39463246 -1.8856494 2.9246278 7.659925	Chrysosplenetin is a tetramethoxyflavone that is the 3,6,7,3'-tetramethyl ether derivative of quercetagetin. It has a role as an antiviral agent and a plant metabolite. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a quercetagetin.
136093825	-0.051311918 5.698736 -2.3385181 -3.3452566 -1.1999522 -5.5688887 -6.642335 2.610052 -5.1835785 4.4610624 7.730478 -6.1785965 2.6342998 5.1771064 3.8546505 -3.0129893 3.2745795 0.56397396 -9.871169 4.498529 -2.5622284 -1.6636883 -0.6213167 -6.209497 -2.7509108 -0.73626137 0.012171637 6.610993 -3.0754313 -4.947366 -2.330478 0.12044615 1.9391885 3.874524 3.6642625 4.882934 2.2041104 2.4207768 2.2317014 0.5902008 -1.7729713 1.482259 -0.48257136 -1.8234899 -3.2866511 -0.4098265 5.406596 -3.6214738 -1.988513 2.206239 6.035537 1.3748564 1.7382492 3.3364947 -0.4387535 -0.11321328 -4.393279 -2.1371274 -2.994277 -1.0294727 0.17071931 -2.374931 0.1644584 3.585824 -1.2951287 2.6265855 0.017439544 1.439123 -0.018774584 -0.026516736 2.686857 1.9431667 -4.3062253 0.4209692 -2.5866675 -1.2469476 -5.875005 6.945249 4.4715314 6.288824 -0.70985824 -4.0933404 1.3744425 3.1936443 -1.4618247 -1.7537851 -1.4394488 -1.7521683 6.724409 -2.6806905 -1.2375827 -5.2345333 1.2970475 0.57726294 0.13952768 0.08619215 -0.55108595 -2.3917165 -4.3103023 0.9236477 0.074019454 -3.0599382 -4.724647 -3.0735857 2.5749998 1.7858863 0.51336336 -1.7982693 1.8829703 1.0095911 -3.1323452 -1.3850361 -5.86451 -4.032354 4.879263 -3.3699024 -0.1871817 2.5375736 1.9366562 6.798523 3.7218826 -1.3741927 -2.4222975 -2.1543844 7.0970325 -6.4557605 5.22214 6.5979342 -2.3332443 2.0150197 3.5757084 -1.4225053 -6.6822786 2.0053318 5.9430423 1.052211 -1.2213607 -5.5299263 4.2790585 4.3411894 -1.115366 -0.05722858 0.5224325 5.0621696 9.121301 -7.259559 -3.3565497 4.00179 -5.8704295 0.09900943 6.209329 -4.193178 -9.219049 1.6826395 -1.3620715 0.49402213 2.2679355 2.404023 3.0569804 -6.6026306 -2.7811313 0.9328046 -1.680177 -1.8915998 6.056115 -2.3202538 9.655266 4.8263416 -1.4606905 -2.080244 -0.74074244 1.2048688 4.754688 -0.46321332 1.5957171 -0.93613315 6.1955767 -0.5214466 -4.1532664 -0.6860971 4.9398756 -2.700326 -5.950254 -1.8506303 3.9737682 1.2035174 -6.2489433 1.5109003 -1.1444762 0.09093342 7.534647 0.85057753 0.6195514 -1.8308961 -3.319187 0.66213185 4.8328333 -1.1856617 0.9406756 -1.0745735 0.4991239 -5.739425 1.4202071 3.215602 0.41957927 -0.5647913 1.1884894 -3.3778737 6.4748645 0.8308077 -1.8019671 7.1076145 3.9567177 0.5539962 5.5874443 0.9702263 -1.0553865 1.8179051 0.3142421 -2.3073177 0.7843478 -5.3937864 -4.80616 -1.2887061 -7.650498 2.74019 4.1848383 -2.9477587 1.0012857 -1.6878972 1.4844099 6.591805 2.0350778 -1.9159381 -2.5925963 -1.0171473 -1.5206965 -0.48835716 -1.6731341 -2.4041688 -0.109538004 -6.12388 -3.8398967 0.028619189 0.029967835 -1.218666 2.424839 -0.6260082 -3.6504614 3.8641374 2.6200593 4.5606155 3.4893863 0.7356522 -1.7792311 -0.46950963 4.956452 -4.8789206 -0.9506696 -6.2906775 -0.15261433 -3.67596 -5.9665384 1.4951584 -5.5963163 -0.1744611 0.632329 1.2801659 1.5991714 3.0399902 -0.122523 -0.6981016 2.12707 7.162762 6.116 -0.82150763 2.9633584 3.9542072 0.7655902 -1.1626403 -6.586513 -3.0996861 -2.7934868 4.9133763 3.198165 -0.90094984 3.3018324 -0.98437446 3.7856512 1.9012077 1.4242011 -0.32820088 3.839735 -1.9001635 2.7749438 -2.327335 1.0062517 1.359509 1.4305577 2.742027	4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methylamino]but-2-enoic acid is a monocarboxylic acid that is but-2-enoic acid in which one of the hydrogens at position 4 is substituted by a [(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino moiety. It is a member of 1,3-oxazoles, a monocarboxylic acid and an enamine.
2216	-0.47958082 4.215746 -4.1151443 -1.6820989 2.1818454 -1.6543922 -6.4470987 0.5070853 -1.7258902 -1.3538971 4.233192 -3.7517807 -0.678013 2.6108325 1.259248 1.4087207 2.9113905 0.5497756 -7.6187387 3.3663237 -5.124401 -3.264186 0.07983196 -3.287901 -0.40259624 1.4195001 -1.3687165 3.083303 0.19535413 -2.1622937 -0.6321796 -0.65400285 6.150649 5.9080815 0.5152759 4.745205 0.7039038 0.4348035 1.8488197 -2.2256064 -2.4371839 -1.2032702 -0.087356254 -4.252763 -0.025045455 -0.920617 4.7912297 -5.052154 -0.8437679 2.712831 2.4458473 -0.04892142 5.599585 2.8227153 0.98671776 3.5330043 -2.4198654 -0.5539001 -5.37623 -1.9065062 2.4718661 1.1973972 1.8682524 2.7431426 -1.6439387 0.6480044 1.3605955 4.804513 -2.335481 2.3158798 2.126723 4.0917344 -2.5739512 -3.8180044 -1.0380278 -0.62660354 -0.29353258 4.4182653 9.280433 5.5397778 1.4458989 -3.638531 -0.34224808 1.8477608 0.38592657 -1.2626544 -0.037461042 0.4417219 7.9104447 -1.8415391 -1.3385991 -3.3696988 -1.2729243 2.0548408 -1.1666632 4.2456126 -1.4553064 -0.12841219 -4.2738023 1.4331921 2.4427884 -4.423543 -6.0267377 -1.8880521 4.125062 -0.47176152 0.37364608 -1.1544156 0.2898984 2.8035302 -3.6253211 -2.7390203 -1.4855136 -1.7949874 4.545927 -4.0968914 1.4643552 1.0043514 0.13821405 4.459972 2.6829882 -5.0317845 -5.624853 -2.1086447 6.0518217 -2.728204 7.0310564 1.6229383 -0.8732124 3.161014 2.4923515 -0.7393224 -7.06773 5.3705063 7.64191 1.8695695 0.42052525 -2.4689074 3.1864352 4.8027325 0.74005544 -2.8644695 0.661372 2.2043543 2.8765955 -5.012775 -3.6424499 4.686515 -6.0993233 -0.19775482 3.4429245 -0.69092214 -6.1024885 -0.4302531 -0.14974335 -2.2489715 6.8790417 -0.8755527 -1.8098729 -5.253181 0.4445974 -1.9792529 -7.380633 -1.1653723 3.0114174 -4.7829385 7.7807302 2.670176 -1.7446008 -2.802278 -2.9479072 -2.2213833 6.3892584 -4.2506747 3.8912506 -2.5488455 0.37112743 -1.2929697 -0.7430134 2.296495 2.4302435 0.92295676 -1.8679054 -2.700111 6.0731435 0.35605493 -3.5710692 2.4593081 0.09560169 -0.6606685 7.4822245 0.5947784 0.14255264 -1.5283761 -5.1996727 -1.6373514 0.99945104 -3.6653214 -1.1718156 -2.8050034 3.4187424 -6.6672683 3.4327931 1.2204322 -0.6780611 2.5537891 -1.2204239 -1.8621889 2.4499009 1.1220562 -3.521466 8.082434 3.6281478 2.47864 5.9690847 0.9062383 -0.26006585 -0.5458404 -4.7322717 0.23016995 5.117321 -8.69111 -4.8352237 -1.938115 -2.6269562 -1.8769675 4.7588663 -8.58552 2.5179012 -3.337629 -0.280761 5.397166 2.8499928 -1.3617077 -0.58693075 2.4505131 1.2310526 1.6606125 1.565347 1.8875487 1.7949378 -6.531116 -2.8994892 3.288845 -3.0013247 -1.9236782 5.5515594 1.3533063 -2.408751 1.1698704 1.8701644 3.5488148 4.1970105 -0.38950187 -4.990973 -0.45323926 4.931823 -3.654035 2.7934077 -5.2715564 -1.7534591 -0.4346556 -3.3358214 5.142624 -6.583292 -1.7148205 -1.0953851 1.7968009 2.2372084 3.812738 1.7953076 -0.7521936 1.2014034 4.7991967 7.4651566 -6.2460995 1.7381659 3.3036633 -1.7855228 0.15654792 -6.2371755 -4.98017 -2.1197922 4.2726436 2.4012294 -2.2803016 1.1653755 -0.61033154 1.8588471 -3.7306824 1.5765194 -0.2839387 3.2915761 -3.296279 2.9786382 -2.2824826 2.0085447 2.7272933 -1.341305 0.3149028	Apraclonidine is an imidazoline that is 2-amino 4,5-dihydro-1H-imidazoline in which one of the exocyclic amino hydrogens has been replaced by a 4-amino-2,6-dichlorophenyl group. It has a role as an alpha-adrenergic agonist, an antiglaucoma drug, an ophthalmology drug, a beta-adrenergic agonist and a diagnostic agent. It is a member of imidazolines, a dichlorobenzene and a member of guanidines. It is a conjugate base of an apraclonidine(1+).
50900600	2.3126276 3.9763002 -2.6524274 -2.97064 -4.1006308 -3.375541 -4.442739 -0.4011042 -0.50988954 2.272785 6.3515024 -7.6517725 0.14935167 11.465044 4.1088037 0.48818636 6.538521 -0.68754077 -7.9434304 4.306396 -5.032635 -6.3452454 -2.8773482 -3.1539938 -3.0983677 1.6225822 -0.7678658 11.613426 -1.2647338 -4.2922325 1.4077448 -0.064693876 0.098737895 5.2067895 6.4139333 2.6623735 -0.24105981 1.5450984 -2.405865 -0.5133494 -3.4650798 0.547922 5.2095795 -6.0662255 0.68224764 -2.1506968 5.423388 -3.2092078 0.8391746 5.0338464 5.0255566 -2.5794516 1.9521598 1.7397627 -0.8517461 4.7020855 -1.7774433 1.7404177 -1.2992485 -0.7620553 -0.29990584 -4.10274 -2.1737022 5.855847 -1.5601388 -1.5523238 1.9663968 4.559957 -2.2403634 0.14212108 0.19326504 2.421804 -3.6029453 -2.828301 1.0036991 -4.17981 -2.9878662 9.377009 7.4751706 6.8753524 -0.3330198 -1.7377949 -1.3441732 4.689738 2.061891 -3.7740054 0.87945485 -4.8644714 11.919675 -4.796315 0.54328597 -4.5650167 -3.449628 0.18569615 1.1951712 5.728412 -0.36953384 2.613635 -4.8449397 0.23068897 1.2001425 -10.231579 -6.0978007 0.11037285 4.2364707 1.5116467 -4.324271 -3.8518639 -1.8189921 2.9432619 -4.8734694 -0.24180198 -0.32960322 -1.9574592 6.1080413 -4.572333 0.6138928 -0.8294368 3.1133578 7.89915 2.5829585 1.6033784 -3.023367 -0.5849183 6.5701346 -7.3532386 6.971069 3.8728774 -2.9402976 4.1495543 3.434211 0.40594095 -9.815685 -0.82943946 8.115607 4.4107075 0.31291813 0.9272587 6.38357 7.036148 -6.353723 -0.540089 -2.104665 3.179562 2.1812272 -6.6424813 -5.995854 1.7022269 -3.8952196 0.39306337 0.2027221 -3.6143026 -10.989217 3.2518966 1.0280515 -2.304115 4.0901165 2.5243819 0.74317056 -5.8058662 -0.8100563 1.6098385 -3.9460754 -3.781979 -2.6166127 -1.3021263 5.98421 2.377625 -1.1872134 -3.414254 -1.7229838 3.039166 1.8226807 -0.05370307 -1.8766861 -2.3833249 -0.97348523 4.271393 -3.1546695 2.4158459 1.3455482 0.6056399 -6.0744457 -1.4717433 3.4355874 -1.8426384 -4.989726 4.3900104 -1.2420441 2.7908297 4.8213577 3.0466697 2.689256 -3.454466 -1.1420476 -1.5511361 4.729562 -2.1603718 0.61519635 0.7532176 5.057676 -2.4751067 4.2956343 4.074198 0.23896146 2.6434348 1.6763473 -2.5167377 2.8268957 2.3813272 -0.09230451 3.5418317 -2.0113199 -0.77804255 3.1269317 0.6003935 0.7796321 1.2458814 -0.593446 0.65647 4.2619543 -6.515116 -3.7137918 -0.6900749 -3.1211417 -3.4286406 3.2722516 -1.6355126 1.0047753 -0.7526968 2.6342375 4.4604354 3.6241796 -3.8306828 1.1502153 0.32184744 0.48592007 0.6718905 1.1801581 -5.2281694 -3.7897394 -3.5685 -4.23903 1.9548076 -2.057771 -0.9389107 1.5718117 3.008297 -2.0362272 -2.1519334 1.504843 4.139261 2.2026896 0.5980253 -1.6560131 1.6148967 3.6121385 -2.5169032 2.3391957 -1.9591228 -3.8897047 -0.6273464 -5.2623105 2.672448 -7.1119304 -0.45256424 2.0131667 -0.105980396 2.5912447 1.775465 1.6576071 -2.8142936 -2.4091663 9.981628 6.3389125 -3.046008 2.6429195 3.3003314 -1.1048955 -4.849868 -9.887209 -4.009982 -2.7948618 3.7669811 3.5456588 -4.86993 -4.457814 0.13792515 6.9623327 2.5568955 1.01013 0.7292448 8.101129 -1.1011796 -2.3601074 -8.725863 1.282275 -1.842579 0.57882214 4.463369	(+)-(1R)-1,12-dihydroxy-20-norabieta-5(10),8,11,13-tetraene is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a member of phenols and a tricyclic diterpenoid.
91820425	1.5727937 2.5200756 -0.31205562 -0.6246049 -1.9479512 -5.4050107 -2.9529264 0.91501516 -0.74139047 4.667575 -0.4459802 -2.7797654 -0.11906998 0.7637776 1.0635903 -0.6498622 2.5712535 -0.75543606 -4.6157055 3.2067544 -3.1749218 -5.2829137 -3.189701 -3.3133156 -2.4356046 1.9658408 1.52842 4.793668 -0.63110024 -3.8110995 -1.4543095 -0.6895956 0.8122819 3.6444383 3.8251295 1.7510445 -0.53019804 3.5310686 0.8734929 3.9555979 -3.5001502 1.4428035 3.8162255 0.246953 -1.6052729 -0.09929682 0.7416808 -0.41824535 -1.7965455 3.1774237 4.0783443 -0.01994571 2.4821296 0.014514454 2.647361 1.9714607 0.40307748 0.3549406 -0.3754773 -0.743375 2.684343 -3.7202792 -0.38549954 3.049325 -2.9554493 0.9119994 0.70231164 2.9830089 0.9477007 -1.1572553 0.6802858 4.077861 -3.5870569 -0.53464687 0.6058429 -2.8417885 -1.599859 2.3518012 0.288004 2.592585 -2.1890464 -3.2440403 0.2573294 2.7763674 2.7614114 -3.927829 1.4025067 -0.22439972 2.551008 -1.6094798 1.1781684 -0.27534908 0.92410004 2.2301278 -0.94260657 0.8896059 -0.39749974 -1.7871783 -3.168819 -2.5575213 0.6781932 -2.106998 -5.264372 -1.7423772 3.192626 -0.5226779 -1.5614946 -1.7045543 -1.7487005 2.9585333 -0.50273824 -1.0683188 -1.0712287 -0.058241412 3.0150542 -2.2715437 1.5974357 1.9756376 3.0167227 2.4037046 0.9481874 -0.56970686 -2.7137344 -1.7362219 1.8831452 -4.0904202 6.104093 3.1346319 -2.598676 2.7284322 3.3470416 2.562227 -4.690082 3.0495799 5.1793733 1.4087373 1.3633236 1.3628616 4.801627 2.9284408 -0.42998114 -0.7102887 -0.63225156 2.9081364 4.2941203 -3.3389573 -2.118495 3.171448 -1.7355345 1.8461865 1.1301584 -1.0421171 -4.386638 -0.2082685 0.8358972 0.7498841 6.0137076 2.4011269 4.1951866 -1.9043729 -6.042205 0.8842367 -2.031362 -2.5502937 -1.1286156 -3.5354636 6.7578735 2.4617388 -4.206426 -0.60854864 -1.1007775 1.9823427 2.6709704 0.34079224 0.6864616 -0.39708054 1.6834809 3.7397122 -1.1488442 -0.38949826 2.0207918 0.1922333 -3.9582047 -0.012542874 2.9305196 -1.1262914 -3.3600423 -0.2954998 0.5267097 1.133023 4.4387636 2.4798815 1.8898032 -1.1600596 -1.3351299 1.749173 3.6900218 1.3099985 0.9869033 1.0991756 -1.3396442 -1.7662567 1.5480816 3.8940167 0.328255 0.5039164 2.9145818 -0.7821683 1.879384 3.529228 1.2528374 1.2636881 0.5002382 -1.4491146 2.847105 0.29971462 -3.1394687 -2.513905 1.4808872 -2.6942205 1.3865995 -0.30166084 -2.527974 1.8696729 -2.7228882 -1.5249636 -2.0752513 1.0474361 -1.7593505 0.94507056 1.2025393 0.8878637 -0.47884017 -1.3274617 0.011551417 1.1443411 3.5532103 -0.75393337 -2.413606 -2.5845473 -1.9018037 -0.5195694 -2.2755551 1.4487674 -0.93719995 -3.5100024 -1.357354 0.19569342 -3.8280075 -2.6320539 3.7650998 1.4333887 -2.0108528 2.004199 1.3390347 2.3854556 3.5342677 -3.0104012 -0.3512916 -0.7536248 -2.7686827 -2.4531016 -1.6627216 -0.9019413 -2.916506 -0.8897965 1.9003288 -1.72887 1.7487022 -0.17802534 -1.6747189 1.627629 -0.31886363 0.8969049 3.531899 -0.9462484 -1.5652767 -2.2092 -1.5987154 -1.4287724 -2.3371246 -0.14641893 1.6040831 -0.80617994 0.5109103 -2.6434128 -1.7943485 -0.124420926 1.5905492 0.68739265 1.5922928 -1.7666883 4.608016 -1.1089615 -0.9070642 -4.9450097 2.3703885 -1.5735981 1.6163669 3.130572	3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid is a tetrahydro-4-hydroxyphenylpyruvic acid with (1R,4R)-stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate.
5459840	5.50307 3.8342786 0.17743018 -2.0668328 -9.361369 -6.0807924 -3.6794538 1.4368379 2.9095914 13.601393 7.5640583 -6.727012 -2.3816206 14.312522 3.9567583 2.3102133 18.141165 -2.5551848 -15.999006 4.996922 -7.809011 -15.53337 -7.26744 -4.934769 -11.822821 1.969295 2.7583058 20.303337 -2.6594534 -6.723887 0.6934162 1.138901 0.63828266 10.901161 12.774244 3.5458322 1.2654926 5.5649185 -7.696426 2.9026892 -7.303801 2.1189826 13.614582 -3.8937535 -3.8655295 -0.5009044 4.8858175 -0.7666548 -3.1191907 7.6327376 7.2477145 -5.4894824 8.531604 -0.3156268 4.007709 11.750182 0.64550805 7.387512 -1.0959572 -3.884692 9.594566 -11.108313 -0.33640346 16.617653 -2.6312077 -6.4140954 5.5978775 4.2445364 2.8693285 -4.5195723 -5.127239 4.473907 -10.694618 4.1016316 6.0401006 -2.6739533 -3.6050365 12.946318 5.8698506 3.479794 -4.5012712 -1.1986954 2.0883849 8.297429 3.862873 -7.205247 7.9663663 -2.7057874 14.252455 -3.6507087 3.626705 -3.1783264 -0.51224923 1.9279662 -1.6759893 8.409626 2.1911101 5.5350842 -3.3498783 -1.7993735 1.866522 -5.2044244 -6.479292 -0.7267019 7.537553 4.8971477 -9.894486 -1.1636548 -0.6771885 11.72744 -12.285759 0.024945885 -0.24357885 -4.75732 6.4117966 -4.874234 -3.2589986 -0.1579628 7.0224423 8.687872 2.998617 3.336803 -6.2235537 -3.087547 5.1306868 -12.80919 9.216589 7.7288866 -6.412622 11.2810545 3.4128556 0.53721726 -12.872377 2.193794 11.442119 3.728724 4.258836 4.752987 11.596977 7.522329 -10.596923 -0.7464102 1.6999556 7.100876 7.51666 -11.96278 -9.056332 7.258141 -7.5369616 1.7779806 -1.7771571 -4.369141 -12.79853 7.0065827 3.2668986 0.33362097 6.5730906 7.6888113 10.312197 -4.395449 -5.5646105 4.4196706 -8.836521 -5.350524 -12.130333 0.70430315 14.830014 6.575258 -8.314897 -5.4842668 3.828695 10.582515 1.4447579 -0.34926116 -1.1393384 -5.079974 6.6158 11.789668 -4.8034163 3.8692155 -0.48331892 0.2212809 -10.799315 0.56520295 5.8446493 -0.9365288 -4.2962546 1.62459 1.860604 1.9949726 7.504515 7.5011725 5.408238 -6.978706 7.15073 7.8104067 7.011411 -2.8992996 1.3391621 5.0372934 2.1621854 0.22880626 6.199649 7.2334146 2.495205 5.339314 3.3156085 -4.229274 4.508827 5.1540136 6.73649 2.1977441 -6.8666015 -4.5711646 2.7656915 4.3738627 -1.8263407 -0.74959254 2.7922502 2.447647 5.3100786 -6.885735 -3.4547336 1.8232365 -5.4529896 -11.634309 -4.2477713 4.464946 2.9936166 3.781076 1.8467367 2.6158848 5.292607 -1.566275 1.4993308 2.4560738 5.631704 -0.23622772 -2.8597755 -13.097962 -6.2831254 1.5858663 -3.5519288 1.1606805 -1.0751425 1.0052838 -1.9134023 3.4438896 -5.7030067 -5.0954313 5.2347364 6.048278 -1.5763981 5.4602733 -1.6835959 5.8578753 3.8549378 -5.911331 0.32629502 3.4142668 -7.1495886 2.5125802 -5.6469965 -0.9920465 -2.7749252 -4.431349 7.212586 -2.863842 7.556113 -1.1910586 1.1617804 -1.7221503 -4.5648375 7.7183547 11.804006 0.3326238 -5.9863977 1.4781629 -1.496412 -5.8374057 -13.278013 -3.3832927 -4.7514815 0.52695286 3.0345206 -8.7365465 -12.867328 -2.1110346 12.790729 7.3991766 6.3423624 -2.0715616 19.807184 -0.016728431 -5.76077 -17.301317 2.8760297 2.3492012 5.3053536 7.116838	20-hydroxyecdysone is an ecdysteroid that is ecdysone substituted by a hydroxy group at position 20. It has a role as a plant metabolite and an animal metabolite. It is a 20-hydroxy steroid, an ecdysteroid, a 14alpha-hydroxy steroid, a 3beta-sterol, a 2beta-hydroxy steroid, a 22-hydroxy steroid, a 25-hydroxy steroid and a phytoecdysteroid. It derives from an ecdysone.
135887848	8.538781 21.077602 4.5844283 -7.763872 6.0152445 -24.33231 -5.058295 15.8314495 4.758176 13.301461 17.181622 -13.324803 -1.1923584 9.629233 6.787425 -11.271979 5.3643274 -1.499018 -30.259861 13.012691 -21.820845 -18.145344 -18.096748 -15.795853 -16.719597 6.22031 3.6383705 15.849721 -8.175658 -15.687129 -2.4956317 -1.2257916 4.1151443 15.749365 17.523987 8.628871 4.29178 16.157614 0.04416132 5.1781955 -14.234769 1.1204152 -2.5533767 -7.8045473 -15.023879 2.21481 11.6260605 -2.917355 -4.8785257 4.8682127 22.907866 -1.9895109 13.441121 10.330508 17.002388 -4.319712 2.0535471 -4.556692 -10.44626 -11.217745 5.5294933 -9.731945 7.911296 10.361014 -4.7995243 0.8603581 7.6542664 2.49894 3.2270951 2.2793953 0.945403 8.709979 -18.82361 5.334533 -3.057956 0.89583063 -20.122734 6.7913017 8.0713825 7.2779846 -6.870624 -12.880493 -1.6608962 6.0480013 2.3090167 -2.3866708 11.682425 8.962942 15.639432 -8.049967 -5.823811 -3.3545318 4.073161 3.8079214 -8.196514 1.6364148 15.909088 -2.9242423 3.0102692 3.2387636 8.98149 4.999849 -10.933368 -2.2126746 -0.549043 -4.6646423 0.57164884 -3.9833872 7.3979187 20.744753 -18.548065 -5.973574 -11.541742 -2.8047116 16.643887 -0.25162113 -1.2031848 -1.490469 12.841954 12.840693 18.27324 -5.3425 -25.35379 -0.88251257 12.766054 -22.70708 28.62861 15.678697 -1.2874296 19.449902 12.325655 0.7667985 -18.625109 17.985458 24.855108 3.2350779 7.489058 -2.9022772 23.78263 15.646767 -0.22502817 -5.9300666 3.5583336 16.795885 28.057638 -20.836977 -4.226296 25.870703 -21.326262 2.7488282 16.974983 0.10462379 -22.808285 0.7198044 -6.0572724 3.43273 17.752588 18.406658 18.650433 -12.579987 -11.080445 2.2558775 -21.255308 -9.79854 9.728804 -14.544964 28.405506 11.4590225 -18.090025 -2.6839302 5.741522 10.027852 13.180571 -7.4524145 3.239008 -7.9819717 22.395891 9.183263 2.1180978 -3.8575497 3.8946917 -1.0647368 -8.0669 -4.8077097 10.344512 -0.4006493 -4.6384864 -1.8622637 2.2076964 -1.8939595 16.887583 10.678912 3.1836152 -2.8330743 -9.807171 2.6571276 3.2735767 -5.2096195 -4.777535 -2.9858143 -8.084187 -13.871034 10.882118 17.751335 2.2882364 5.511115 3.3172324 -3.568242 15.181875 14.377964 2.1658978 5.0036426 0.12418944 6.3429623 1.4321076 11.39356 -4.411543 9.053977 11.385415 0.3228922 -0.28319913 -11.771565 -9.898965 4.958646 -16.309248 -11.218204 0.07961034 -1.9656638 2.0322447 -4.8169546 -0.73024005 15.834207 -4.246412 -6.5545144 1.1210763 1.5341967 14.71616 -4.580363 0.78944594 -4.0231237 9.2327385 -2.7845168 -3.0914776 -6.6138268 11.604532 -2.234539 4.9688106 -4.5878673 -3.697762 -0.6851411 13.149642 9.331799 7.7347307 -0.92402816 -4.75942 8.782281 5.1991453 -18.77309 -2.5204697 -6.545532 -1.2758344 -8.187226 -4.1414948 -1.3307291 4.616441 -4.645333 4.3807516 5.6215014 9.319843 -3.9532495 1.13122 7.590588 15.456095 2.2410388 24.69775 1.0764414 2.1066835 -11.087436 -0.9089848 3.5105996 1.9062995 -9.768149 -10.457485 2.9554732 13.277342 -10.328957 0.9023187 -6.743693 7.0212803 -5.544694 17.349838 0.63215387 14.982891 -6.8557305 4.6051507 -16.941305 -3.5060234 10.54653 5.95604 6.5960093	5-hydroxythiophene-2-carbonyl-CoA(5-) is pentaanion of 5-hydroxythiophene-2-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxythiophene moiety. It is a conjugate base of a 5-hydroxythiophene-2-carbonyl-CoA.
129626741	6.432397 7.758186 -1.9532247 -3.6350832 -1.4710984 -5.0789237 -1.4624088 5.2473974 2.7002852 8.60958 9.664786 -5.840841 0.45756057 11.269234 4.2370615 -2.819435 10.565627 -0.83689296 -12.818787 5.4324365 -5.1798377 -11.960748 -9.817917 -1.6460657 -9.205669 1.4358039 -0.8131117 14.840777 -3.2861161 -6.823855 -0.09417256 3.2673366 0.07411115 5.217684 12.17546 2.2711449 1.4680994 7.0800815 -4.302967 -2.421037 -4.391708 3.4840603 6.858678 -7.310153 -6.827485 -0.16353633 4.135059 -1.9643934 -1.0352974 3.2216473 9.343719 -6.186953 6.624927 3.5483444 6.7245555 3.1539304 -1.9537933 2.669201 -4.5853815 -3.8584743 7.2668405 -7.3182945 1.8131139 14.108299 -4.0387936 -0.2859071 1.1227014 0.88159615 6.209396 -1.0644816 -2.1110044 3.916488 -12.775189 1.8520697 3.124515 -1.5827987 -5.0375433 8.537467 3.8889127 2.693762 -3.7912564 -1.8628502 -0.7108817 4.644228 -0.22841568 -3.11063 7.369006 -3.539022 12.115888 -4.9402227 0.023561224 0.41081724 2.2658105 1.3365457 -3.085253 4.299527 5.6784315 0.7270737 1.3530506 -1.2931408 5.456481 -4.915966 -8.720974 -1.6587969 0.5592298 2.7483673 -2.8274572 -7.8285313 1.006708 10.327837 -9.16954 2.324264 -2.5997627 -0.63178015 6.3373613 -4.1052575 -1.4696561 -2.4470081 5.481893 8.502228 6.6610394 3.3085728 -6.4512815 1.2401115 6.865557 -14.086105 12.352331 5.6146393 -2.2180023 11.461872 4.841497 1.7158544 -12.045946 5.6290994 12.937766 1.9323844 6.9032583 3.777659 14.623537 10.0951185 -4.7322803 0.20650414 -2.5555942 5.612189 5.901673 -14.213838 -4.6526628 9.890049 -10.872281 2.6744566 -0.53769505 -0.71956027 -13.683261 3.137421 2.5874026 0.51004213 8.760398 11.563509 11.868465 -6.907402 -7.326165 2.8942888 -10.029332 -4.5619593 -4.0577273 -2.1027963 10.492656 4.2204676 -7.5040493 -2.3029144 5.1983156 9.47267 1.5355549 0.35126656 -5.2426763 -5.0807376 6.3550844 6.865067 0.08744812 0.42172998 -3.1407526 3.1420045 -7.0565057 -1.4066178 7.3699427 0.61252123 -3.1097765 1.2025285 0.4456803 0.23946527 6.5434427 9.933517 5.084508 -5.878234 1.7790835 1.7634852 6.937362 -2.858708 -2.0402465 2.8156605 -2.3297405 -2.0807612 8.508451 9.798214 2.6780002 4.0663943 2.6814585 -0.7097408 4.242365 8.153091 -0.20726517 1.0080101 -3.3196716 -5.948419 1.5711883 0.7868293 0.15418565 1.0785244 6.798523 0.9720737 0.6990283 -1.8556311 -4.9401875 2.8128128 -3.5657282 -6.4259233 -3.7361913 2.404255 1.0324543 2.30779 -0.4605859 3.1341915 0.81697685 -5.3343525 0.7835141 1.1495464 6.1907673 -3.3826544 -2.9748652 -8.947678 -2.0375726 2.5662076 -2.8205392 -1.5639405 -0.789173 -1.6103823 -1.8246157 2.344851 -1.3759089 -2.9213421 2.01962 1.7624408 0.09456037 0.8025998 0.8485021 5.8080163 4.1336994 -7.458286 -0.06023644 -0.4896829 -6.545115 -2.164007 -5.496744 -1.6784103 -0.20242992 -2.4078214 3.715956 -1.8428855 3.2763433 -4.121055 -1.4883057 1.0117021 2.2053404 0.6674773 7.0158257 2.1387737 -3.3197937 -4.000049 -0.546716 -2.108942 -5.808512 -2.4926293 -5.5066376 0.18565571 2.1371853 -8.107737 -5.2658854 -1.3933632 8.498651 2.607245 4.6235857 -2.781626 9.9249735 1.2105019 -2.647832 -10.793473 -1.4205703 2.194985 3.3013363 7.091154	(-)-kolavenyl diphosphate is a diterpenyl phosphate that is the O-diphospho derivative of (-)-kolavenol It has a role as a plant metabolite. It is a diterpenyl phosphate and a member of octahydronaphthalenes. It is a conjugate acid of a (-)-kolavenyl diphosphate(3-). It is an enantiomer of a (+)-kolavenyl diphosphate.
71581056	0.20733753 2.162658 1.0426359 -3.226136 -0.5449473 -4.985037 -1.3090261 1.9969963 -1.6101035 1.9282055 3.994674 -3.1979082 0.2530048 -3.5729127 -2.0473425 -2.7275908 -2.4492092 -0.3241152 -3.7269826 1.1613312 -4.2450285 -3.0493853 -2.5658698 -3.688432 -0.5330461 1.7575217 1.7778358 1.3208553 -0.92470264 -3.5018022 -0.7116696 -3.7310948 -0.23259822 3.1070511 2.1997113 1.3085665 -1.2608113 2.3539917 1.9231958 3.8278625 -2.6438096 -1.8615797 -1.6880593 -0.7718007 -2.8477817 0.9894756 -0.05452679 0.8788321 -2.6030893 2.682805 4.3450656 0.39129072 1.8203934 1.910268 2.1407964 -0.17212659 1.6134127 -0.6519158 -2.3340766 -0.8317374 0.87972695 -0.8656303 1.8118517 0.892644 -2.5852814 2.4105484 2.5076869 0.28901684 0.6400881 0.7088281 1.2746793 2.5499306 -3.58841 -0.8996963 -3.091234 -0.13969892 -2.8642051 -0.64292294 0.103641815 4.342999 -2.7550085 -3.2899394 -2.0250378 2.1816862 2.0201907 -2.6035733 0.13790971 3.6512372 0.35036635 1.9427981 -1.3973658 1.0410581 -1.4175857 1.6538484 -3.0277658 0.78683496 0.90760267 -1.3457086 -1.51961 -0.3137059 2.7128253 0.37731043 -2.1921701 -1.7792935 -0.48918256 -2.1817012 0.47796044 -1.7237175 -0.75932825 1.437701 -1.0180788 -2.2511876 -2.571773 1.1361765 3.2385175 -0.54177237 1.5321095 0.39818344 2.231126 1.3841062 2.5520942 -1.4427724 -2.9625807 -1.3317951 0.36239755 -3.2385402 4.7803764 4.4058695 0.28373608 0.32891273 3.6809182 -0.21881822 -2.8325193 3.0419393 2.1165004 0.2571502 -0.29861933 -0.81668365 5.642471 0.16624393 -0.10397502 -1.9520268 1.1869584 3.3638585 4.6868896 -3.185377 0.2998426 3.830104 -1.9716023 0.29765925 0.83455634 1.7583029 -2.6817577 -1.1637176 1.0102034 0.43697655 3.862605 1.5512946 2.3942816 -0.74076056 -4.396737 0.154369 -0.74963 -3.0308943 2.1636207 -4.44801 4.7901053 1.7603378 -3.7744346 1.3516564 -0.3928112 2.1417322 1.5082434 -1.3293669 1.2221329 -1.5715501 4.4619055 2.207891 -1.2843366 -5.270075 2.88893 0.13105716 -2.4239311 0.5364829 1.3469598 -0.15511262 -2.2294397 0.32936716 2.1011696 2.1668215 4.1996903 4.4011207 0.3035025 -0.9140933 -4.0874343 1.1590052 1.0279504 1.3585472 1.4595095 -0.5243711 -4.271096 -0.7947184 0.62269 2.6801257 -0.5420286 -0.772133 1.9343243 1.2967073 1.2679822 2.4786448 -0.63420475 -0.26430106 -0.45328385 -0.5193427 1.6016283 0.9790324 -2.7855814 -0.5374671 2.1652086 0.78394616 0.94982374 1.5694858 -1.9653827 1.3806102 -4.7020226 -0.010506973 -1.0167772 -1.0724145 -3.334999 2.7887106 -1.1900345 2.7979434 -3.309772 -1.2053972 2.2983284 0.4640669 3.0976636 -1.2005935 -0.15088573 0.36450666 3.040388 1.1114696 -0.7028501 -1.4777143 0.83955795 -2.5443 -0.6135982 1.2320338 -1.82289 2.2858973 3.094353 1.2246252 -0.22881275 2.584787 -1.1445737 1.2620163 2.3962648 -4.9726853 2.3058746 -0.5168472 1.2710931 -2.3677428 1.1644605 -0.9185918 1.6629369 0.69120574 1.4961519 2.3486068 4.3879356 -1.1751852 -1.7604474 1.0354084 2.6400127 2.2222974 3.5779188 -0.28531307 1.216174 -0.36409757 -1.2786896 -0.5713902 -1.1739557 -1.6251558 -2.0526824 -0.97086734 3.676714 -0.66692734 0.1631816 0.57007056 1.5675912 -1.322983 6.082447 -0.34469488 2.005727 -2.6415133 0.46880603 -2.8887386 -0.55352664 0.4667811 3.3050709 1.908841	O-ureido-D-serine zwitterion is an amino acid zwitterion resulting from the transfer of a proton from the carboxy to the amino group of O-ureido-D-serine. It is a tautomer of an O-ureido-D-serine.
70698354	3.5741568 10.087086 -0.71530986 -18.870937 -7.058856 -9.4414015 -7.5145707 10.287853 -6.867725 15.626813 19.641315 -10.7581005 11.502643 4.993089 5.794768 -14.017225 4.308052 2.853858 -25.476206 -10.308687 -3.988471 -12.322955 -10.577936 -20.915485 -9.8755665 -0.5639536 5.378276 31.88702 -10.453094 -14.560779 -3.504121 -3.973485 2.0611784 5.3017216 20.82759 9.922242 -0.6086978 12.798026 0.8410326 0.6148945 7.240318 -8.573929 -1.9901412 -16.9608 -17.212042 7.1274104 2.1491137 3.4181967 -4.421171 10.399652 19.893839 -7.1266847 17.520426 17.506561 13.865142 -7.9333572 -4.441359 -6.3594885 -6.499655 -13.474198 9.170369 -13.37515 4.498471 23.58328 -9.226646 8.323978 8.670914 -10.015652 18.79976 0.15160844 9.151422 10.6759 -22.860376 4.854186 -9.098286 3.665535 -16.235239 6.9161277 7.7486787 -5.587834 -14.000346 -2.1118553 -6.0856595 7.422088 3.8827546 -1.7274027 6.102879 1.1068976 15.739741 -3.0007122 -3.592207 5.8511496 17.161343 1.9125007 -4.6137447 1.8404312 13.763512 -1.5860434 8.974107 -2.2788963 10.032351 0.017470181 -14.942866 -10.362638 -12.275635 5.7826805 -0.4043876 -6.471665 9.74053 12.34819 -9.121402 1.0787506 -24.193636 -2.8013797 -1.153286 -6.3179936 -9.932225 5.484581 13.428714 22.474617 21.42894 1.8797721 10.585133 6.315755 5.8206716 -34.242146 22.387596 23.541574 -1.9016385 17.788843 14.528783 -4.0642533 -20.507542 14.662104 19.894972 -3.039846 -1.3741388 6.7948 39.205284 16.292395 -13.694445 -1.4736911 -2.552314 15.764201 17.354584 -46.29213 -2.490916 12.692069 -27.599592 4.8741794 -8.654089 2.7385576 -30.666431 10.2651615 8.952082 -1.9684377 14.525126 27.465422 33.0842 -12.438619 -30.097937 7.526607 -7.440152 -20.379107 7.535698 -5.732373 7.36113 18.91513 -18.442968 9.031756 11.531763 22.558125 -2.2419195 3.9533608 -11.686545 -8.850193 28.643543 17.877722 -10.630525 -16.491528 2.523602 2.1492438 -16.912863 -1.6900334 16.467094 6.079798 -8.394918 2.1800687 2.6401255 5.239147 3.8306537 29.996225 7.7927403 -8.323229 -0.39058554 2.9230082 12.772591 2.5222015 3.196322 8.871614 -7.6187477 1.1096599 9.527926 12.9136305 0.33698928 -3.0798929 6.0517926 -7.8920994 5.3292356 4.3143044 -14.166452 3.8827453 -0.42850992 -17.443014 5.8736806 -2.5287418 4.3451004 -1.3248565 20.700932 -2.2165687 0.0116934255 19.187836 -14.635004 9.769791 -28.603035 10.159739 -8.652886 4.612141 -3.556785 7.518242 2.5593264 8.925226 -10.619984 -14.633781 9.779073 1.2234895 12.253694 -10.606836 -10.405001 -14.189895 1.4430904 8.845501 1.2552136 -11.08139 0.3099957 5.884557 -1.2210352 1.2001216 -7.9231815 18.208881 6.737599 -0.0835965 3.195754 1.7006242 2.9714448 -5.882622 10.74135 -18.01883 -3.9090812 -4.663032 -1.3009412 -20.290781 -5.0471606 -1.9690808 5.4067883 12.517628 7.662374 7.670026 12.60613 -7.159582 -10.213541 -3.3258595 10.800406 6.7527685 7.9995303 17.806587 -0.42198953 -2.5604413 8.757863 0.7450564 -17.935812 14.93954 -17.04151 -4.7688785 17.131975 -2.6972666 -1.6614697 -4.6635914 20.97678 13.224118 21.403944 8.223018 14.079612 1.4082127 2.115708 -14.283432 -0.26163304 8.982026 7.7116666 6.8624763	2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine(1-) is an anionic phospholipid that is the conjugate base of 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3. It is an anionic phospholipid and a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phospholipid anion. It is a conjugate base of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine.
38033	-2.8003602 3.8851485 -2.7274022 -2.3099496 2.321546 -4.8249273 -8.911016 0.6908855 -2.9180636 -1.6826282 4.8640523 -4.063883 -0.002665244 4.6889033 2.124585 0.9719537 1.1825013 0.78771216 -9.203179 3.887302 -4.871867 -1.9113346 1.9914833 -4.7499275 1.4087379 0.09335688 -2.906005 5.030734 -0.2650604 -3.257762 -2.7142138 -2.0471947 5.5597277 3.9852781 -1.326735 5.6805687 2.3647907 0.38199615 1.1510794 -1.5666418 -3.218436 -0.9070794 2.3649385 -5.496135 -1.2457453 -3.291019 7.1103725 -6.440654 -0.89229774 2.5810406 4.4154043 0.84893674 5.5006495 2.294024 -0.49073568 2.6564896 -5.0249534 -3.7528806 -5.366352 0.42070177 -1.0368035 1.6826768 -0.25210214 2.5554879 -0.82568806 2.0518281 0.24233143 2.4020774 -2.7313848 3.7163658 2.0854282 4.765644 1.243091 -1.0119905 -1.6794797 -0.8970275 -0.5589833 5.012766 7.3303285 6.6918807 3.3976908 -2.830244 0.82252383 -1.7812228 -1.5978552 -0.903085 0.20217738 -0.18841603 7.457898 -0.78451955 -0.98101324 -6.9579487 -0.023861207 1.7435386 1.2542902 2.3404968 -3.1534934 1.6787431 -6.8614306 0.88942724 -0.37173653 -2.6321843 -5.0216475 -2.3918777 2.8421562 1.0928226 -0.4186896 -2.2914894 1.2040058 1.612325 -1.7680062 -5.8038564 -2.4730742 -3.4922662 3.8446283 -2.9820209 3.2280138 1.8133913 -1.2758512 3.2908943 1.5714643 -4.773147 -3.6125033 -1.372814 5.1889296 -2.6049836 2.556769 2.9183555 0.31981456 -0.3480794 3.1520243 -1.4757537 -6.8243995 3.180789 5.9059405 4.2652545 -1.9793911 -3.3939013 0.9531332 2.8828382 0.025965989 -0.031621616 0.00013191998 0.33040813 6.017 -7.667164 -2.8609123 1.8165305 -5.3342433 0.19984728 7.2404175 -4.2374754 -7.2412186 0.9312149 0.7509525 0.106972046 4.5694075 -1.6146646 -3.0548413 -5.339877 1.1173528 -1.5350404 -4.6039224 -1.3082061 3.7851295 -3.3553405 9.955808 3.0869813 -2.525578 -2.0339777 -2.0919006 -1.379644 6.1874094 -2.9437144 4.2389693 -4.775113 2.7833884 -3.6824803 -4.2698517 0.58013654 5.521781 1.2856026 -4.3802257 -2.8005235 4.564061 1.3365647 -7.354589 3.3319523 -2.4112804 -0.6610132 8.084132 -1.00196 -0.77316487 -1.811583 -5.1844945 -2.863046 2.8585882 -3.222021 -1.9815457 -2.3115516 3.6597333 -8.673696 2.8862848 0.4040026 1.1685647 1.4762734 -1.9431566 -2.0020237 4.63 0.08987573 -3.9778605 7.9212527 3.2089255 1.4016567 5.380415 0.44011867 -2.6486325 0.8939198 -2.4677975 -1.6319804 4.356648 -9.190333 -5.1532226 -2.9672837 -3.4114192 0.8587162 5.405707 -7.3703103 3.0277824 -3.8450346 3.5329366 7.7966266 4.207749 -1.0518831 -2.3781042 0.23559873 -0.41618145 1.0283834 -0.44800085 2.5233424 -0.5201824 -6.1717043 -2.1139014 3.7587042 -3.1952248 -2.6156502 5.619487 0.57543236 -5.153522 0.48273885 0.7914367 4.460371 4.0136585 -2.9090483 -4.2603464 -2.113341 3.8736975 -0.37625787 1.3465829 -6.0444837 -0.7210762 0.21933152 -4.431641 4.765999 -6.8480363 -2.5271327 -2.0723276 0.5012375 0.17087188 4.091413 2.362871 -3.4913902 0.6628591 7.511157 9.371343 -5.4861917 2.7143047 6.3297796 -2.0627284 -0.36458737 -7.4176545 -6.783871 -3.2938204 6.1436887 0.66255474 0.6433628 3.8250422 -1.8029467 2.7901428 -1.5760411 0.18199429 3.9478812 2.3798385 -4.5208135 4.646279 0.008976316 1.8093065 3.3228137 -0.5420885 2.4241633	2,3',5-trichlorobiphenyl is a trichlorobiphenyl that is 1,4-dichlorobenzene in which one of the hydrogens has been replaced by a 3-chlorophenyl group. It is a trichlorobiphenyl, a dichlorobenzene and a member of monochlorobenzenes.
70678548	4.16589 22.119467 -12.072342 -17.25689 -0.023666851 -21.806961 -21.902557 17.521128 1.7130651 21.756516 15.391562 -41.471107 -4.5164547 15.490322 4.3809695 -21.545189 18.935543 -7.6139846 -45.19835 2.784379 -7.9446125 -26.552979 -22.377832 -10.715055 -14.834087 19.175472 1.0108995 27.414162 -7.141419 -33.724476 1.0513598 -2.3169663 1.0154438 24.531218 22.764372 1.9145921 -14.334066 22.658115 5.516809 7.521122 -16.982794 -0.31956476 3.5675955 -22.2507 -29.336205 -3.8440492 -4.7300596 4.6385036 -5.435462 18.519245 12.492669 -11.081286 13.927936 16.44971 13.466947 10.85415 7.746329 -4.0184145 -10.401228 -12.477101 18.761217 -14.89823 0.43167722 14.933742 -17.02227 -7.268109 14.633797 24.417057 -3.7431054 0.8561754 1.9962088 7.277972 -38.609867 -5.956716 -0.4664349 -5.6694374 -7.4116488 12.398638 15.13125 28.369125 -4.5441647 -16.823462 -10.593587 27.26764 10.112784 1.9963883 12.040053 6.4756174 13.578764 -17.172869 -12.817416 4.9958806 4.4446597 -2.9479241 -6.485632 8.976657 7.1654367 1.3402991 -11.367415 -2.4362183 8.984743 -22.997066 -24.493341 -2.0129087 10.675465 0.7201428 10.666899 -14.063432 -2.5849018 26.32497 -12.7903 9.268824 -19.402777 -10.880333 24.272564 -7.0080605 14.176346 -4.0483537 12.855851 27.983608 18.523685 -7.031064 -20.905005 -0.0043515116 11.429805 -30.368824 37.8659 11.262504 -2.0387073 24.318918 20.796041 -8.42763 -20.256634 15.561415 36.69641 5.7043686 4.598201 12.3092375 47.23639 27.44313 -10.491287 -14.5104 0.2187328 16.663013 20.621996 -28.026007 -18.086725 26.585558 -32.88613 2.335746 7.726444 0.9209242 -42.76877 -1.1497304 -6.4325037 -3.1906784 32.36273 28.535555 31.992601 -25.00281 -19.995092 3.337933 -16.207848 -21.248577 4.197897 -14.202552 37.013493 18.33864 -14.496894 -2.4299974 -5.5780478 5.7918596 14.523948 -1.8381901 4.0070114 -14.932237 12.930131 19.193872 -5.5641103 -5.783804 3.7734416 -4.02545 -15.573953 -14.009264 23.85018 -5.549899 -25.578447 14.356024 11.545127 8.547682 42.3834 19.919266 -2.0152395 -9.677625 -8.394684 6.022318 12.049149 -0.25702786 11.819146 -2.3839476 -9.307018 -11.421912 8.121863 26.338772 -10.564011 -4.7497745 14.412384 -4.7025537 15.2703285 17.12213 4.0783896 23.977575 6.9983835 -6.4027686 18.425634 8.931734 -5.051488 4.493505 8.993973 4.4357314 13.86807 -24.55344 -21.14262 10.701229 -32.926193 -8.65213 3.1283371 -13.977407 -3.4582164 -2.8323288 -0.46713063 12.710702 -14.272165 -27.205622 8.509267 17.558825 34.858994 -8.200828 5.3381376 -17.317177 7.849312 7.116119 -20.006025 5.637231 -6.957949 -18.045668 7.2022204 7.8761997 -0.9254384 -4.1258774 27.413918 7.5328207 -14.906443 10.436075 3.3849354 26.62218 20.486128 -19.171349 -2.227712 -24.167751 -5.2701025 -25.166718 -9.57919 13.036311 1.5928876 6.8138933 7.3349867 7.900692 9.756122 -9.855515 -13.732813 13.721438 16.495897 16.691095 19.447033 -0.10194724 2.6543324 5.2052956 -7.1975274 -11.519203 -11.115648 -8.201064 1.9911534 -8.1781645 12.47123 -13.957288 -11.629661 0.14476475 19.99593 -16.965097 23.331669 -5.204067 28.307896 1.2450309 -5.033815 -34.20573 15.700915 10.019555 9.406684 22.977459	Adenosylcobinamide is a cobalt-corrinoid hexaamide comprising cobinamide having an adenosyl group attached to cobalt. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a cobinamide.
52921885	4.3719206 7.9922323 1.1835018 -7.215909 -2.3197763 -7.7067847 -5.336671 5.531249 -7.6536613 5.5650263 8.929977 -8.170655 3.5380902 1.1203929 0.8117608 -6.1300006 4.2113986 3.6036017 -13.563469 3.3718283 -4.676541 -6.9894853 -2.0180547 -10.151096 -5.0097375 4.7581234 5.6532497 9.985192 -6.161774 -8.764694 -0.965598 -4.750304 -1.9546168 6.891032 10.226869 7.4047093 -0.65216947 7.5412817 -0.7133541 6.2311845 -0.941694 -4.819481 0.077829525 -1.4817133 -8.873129 4.264324 -1.5175612 2.6672823 -3.1187165 3.4159327 6.5880113 4.7018023 4.4129443 6.086709 1.6745775 -3.3730376 -0.48910576 0.65428245 1.897865 -4.6119256 0.35496098 -8.574504 1.3573973 9.661561 1.5080451 0.70679134 3.3934252 -0.37442625 4.503339 -5.1727314 5.6144323 1.7256298 -6.7554398 2.1894588 -3.16232 0.5639854 -5.6390786 5.780467 2.7076364 4.539838 -5.230468 -1.7268586 0.94118947 8.886283 2.062361 -2.9714344 -1.5717745 1.3531159 10.340208 -3.9948223 2.6560373 3.2857592 5.6348557 0.3320734 -0.25494844 2.2462509 -0.22520351 -0.28350574 -0.7978525 2.813334 4.536932 0.9804282 -6.352615 -4.039319 -4.896093 4.4195232 -3.085824 1.9700593 3.0199277 5.3326573 -4.5763283 -0.13969257 -10.358124 -3.886169 -0.6735553 -0.72070533 -5.1359925 6.8351746 4.810683 9.996372 10.399657 1.0618765 0.008990198 1.0431759 5.2778335 -13.29243 8.677617 10.461621 -3.3030622 5.94878 9.238912 -3.0931494 -5.3587923 3.524534 8.1930685 -5.3097935 0.9192313 0.7484532 14.686281 2.8865573 -3.370991 0.98238146 2.3967965 6.3072386 9.000923 -15.329227 -4.669795 7.2117734 -6.438299 -0.30748832 -0.8623471 -1.4204042 -10.058073 3.6743267 0.38057506 -0.8493712 2.6552925 9.21763 13.87582 -2.0736535 -11.865479 5.926214 -0.96114403 -6.06877 7.5325856 -0.47467238 5.969495 8.54014 -3.9843736 5.394858 0.54854304 10.728224 -0.52276987 2.3102262 -4.1330624 2.40578 13.905884 5.8693 -7.3316846 -8.718102 2.9555917 0.08498928 -9.302138 0.9476387 6.8824067 4.358477 -5.338893 -0.30984458 2.4868984 6.8227262 4.5831475 11.984009 0.98582953 -3.9383757 2.7315247 4.167046 6.431942 3.954569 4.9248257 0.790967 -1.1165899 2.0323007 2.5767741 1.5098538 2.220133 -4.83084 0.68130046 -2.7815828 4.3868885 -0.5192994 -0.20427647 2.2695014 5.613774 -6.674884 4.001905 -2.6709163 -2.5541315 -5.301813 7.67259 -3.4258475 -2.4801083 8.954715 -5.107952 4.6958995 -14.113712 3.8875937 -6.0352883 2.1940405 -4.7928524 6.066011 2.7389622 2.27211 -1.9008168 -4.4624934 3.4325235 -2.7007563 6.1092396 -3.0385046 -6.241638 -6.7746716 -3.2146766 -1.6812712 1.2054455 -3.6987727 2.6853945 4.0003953 -2.4687304 -0.7054315 -4.486392 7.286589 7.8764644 1.7278037 -0.42968434 2.9681547 1.2548739 -4.774384 9.154805 -1.779235 -7.243807 -4.653458 4.5144057 -7.655056 -2.493764 -3.1402965 2.4565914 3.8069088 7.1603584 -3.220006 7.5753436 -4.0331755 -3.0744379 -2.7509837 1.387049 2.5425253 1.8343393 10.971055 -2.1236432 0.92658186 4.1936097 -3.0510604 -7.734265 5.990024 -1.8088853 1.2706871 8.2984 4.072992 0.06557895 -1.2807503 8.611614 6.036091 7.6291785 2.1467066 5.275098 -2.6476195 0.61005765 -4.7874694 1.2556962 2.3257418 4.832214 4.2096543	13,14-dihydro-15-oxolipoxin A4 is a C20 hydroxy fatty acid obtained by formal hydrogenation across the 13,-14-double bond of 15-oxolipoxin A4. It has a role as a human metabolite. It is an oxo fatty acid, a long-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 13,14-dihydro-15-oxolipoxin A4(1-).
86289260	6.646876 10.298884 3.356815 -6.862429 -1.3675368 -8.272202 -6.1031494 4.7930202 -8.559532 9.437825 15.390813 -7.655538 4.391925 -0.06489435 0.70037115 -5.319345 5.611028 7.1994195 -13.827148 3.0889728 -3.7102342 -4.581689 -1.5313364 -10.871579 -7.592977 6.0274415 1.8830829 13.9295635 -8.022483 -8.045939 -2.0943282 -6.638431 -3.485591 5.2621517 14.388156 9.383844 -0.10186138 13.063207 -1.8623731 7.801176 -0.8761997 -8.289084 -1.9879211 -4.0417004 -10.5268 4.314236 1.6082975 0.92596364 -4.612247 3.5579553 12.118109 4.937152 9.336806 7.542642 5.681875 -7.3181505 -1.3812915 -1.0226488 -2.3375943 -4.953798 0.73954195 -11.333585 -0.5540936 14.071809 4.049308 2.557073 2.417625 -0.8023526 7.6779437 -8.697242 4.2608314 -0.25345048 -7.22003 3.2258506 -1.598797 3.4073827 -6.9127593 9.642717 4.952215 3.481101 -5.1517305 -2.1504858 1.3655403 9.384739 1.5150571 -1.1018083 1.7162093 3.1116915 14.260684 -9.086371 1.292542 4.351454 9.5487385 -2.114316 -3.935337 0.5173641 4.322183 -0.65646666 4.7619305 4.6160083 6.4465733 2.6504283 -7.411343 -3.182642 -12.059193 4.158628 -0.57802665 -2.5309958 6.6195307 10.991035 -6.9274316 0.3072299 -12.707199 -3.714568 1.6086587 3.6001089 -7.4318814 5.9164686 7.494804 9.877789 17.351791 -0.14020407 -2.0872884 0.37529445 9.658258 -22.12031 12.653546 16.271963 -2.8636518 13.682573 12.836813 -7.6147943 -6.739633 6.0797625 11.599939 -3.0422802 6.8530354 1.118736 15.425198 6.02295 -3.2460742 0.51918614 0.48972386 5.680601 11.912265 -19.892097 -3.776661 14.130121 -9.3148365 0.50821805 1.3098714 -0.018322706 -11.878397 -0.34086394 -2.4176974 3.9891632 3.619391 12.184205 17.740717 -3.6124957 -14.432292 7.2865047 -4.905375 -7.1404033 9.889169 -1.3360527 5.644931 11.386361 -8.451701 7.2543344 3.7027655 10.34266 1.0193145 3.2140155 -1.2883332 0.6107252 16.100626 5.2710433 -5.8376746 -7.606688 0.7667352 3.947965 -6.456106 -0.9056947 8.156201 2.8613706 -3.0999353 -0.77793074 4.3458147 7.7649 2.7251632 14.939726 1.9660966 -2.0627985 0.50033087 4.261243 8.00698 5.2725654 2.788822 2.151581 -6.4156995 -0.26125026 4.616876 2.9678016 5.1877537 -3.8875904 0.77303135 -1.5869075 4.584188 2.0071921 -5.3536315 1.2698576 7.4073386 -10.888435 3.0785701 -4.173104 -0.3539514 -6.672173 10.630419 -3.0763316 -5.614366 10.867758 -8.558567 5.2525163 -18.977886 4.230588 -7.375103 -1.5815877 -6.4787273 4.536706 5.491496 3.8196006 -2.572429 -6.878191 2.7366507 0.7067831 13.922494 -5.046903 -8.6420765 -6.226949 -1.0908005 -0.4088558 2.1530628 -3.1347287 2.3884456 3.9185448 -1.403926 1.8787643 -2.6205962 12.46026 9.899815 0.84817296 -1.2513222 -0.29617912 3.5955768 -5.2947283 9.171227 -5.372173 -8.402482 -6.250875 5.732776 -6.1983714 -2.6358378 -5.5285163 5.592661 1.0047625 4.73418 -5.350049 8.403832 -4.821848 -5.2549763 -0.62879586 3.5081177 1.2474785 2.1127124 15.4548645 -1.9149858 -3.5548005 8.205579 -3.0383062 -5.8634553 3.623962 -6.9633255 0.66674155 8.630738 6.5400643 3.8512042 -7.0502095 7.615074 7.4112153 8.577356 2.6754723 6.81864 -1.9995831 6.309752 -2.4595788 1.9240811 3.129797 2.6759686 5.1551347	1-arachidonoylglycerone 3-phosphate(2-) is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-arachidonoylglycerone 3-phosphate.
44583772	-0.6753501 14.94583 -4.373789 -9.57699 -10.389442 -21.87744 -14.530295 3.863021 8.228455 11.566516 13.1984 -5.3137674 -1.0359193 13.569953 6.98297 -6.390309 17.41191 -1.5052378 -32.142937 8.63514 -2.666885 -21.44367 -13.398706 -3.4275622 -12.398394 -8.296232 -0.12974173 23.09146 -0.23637404 -17.287455 4.758276 -7.5689874 -1.2693728 10.761297 17.104952 1.6241515 2.8720179 15.310998 1.407787 -3.9166758 -8.325525 19.203997 9.660169 -15.910027 -5.564554 -16.657358 4.5994053 0.61974746 -0.94742143 15.994146 21.838842 -8.683948 13.403098 6.435986 9.539176 4.1691155 -12.475007 0.4616396 -11.092744 1.0024352 8.927143 -8.053064 -2.9074948 22.750538 -12.926773 6.827347 12.941437 3.239941 8.439232 2.2510736 -8.811451 7.224462 -17.831938 4.186503 -0.7052296 -0.8123923 -25.422054 22.525482 8.550262 20.487852 -9.333065 -4.4142356 3.8518567 12.679621 -0.9515609 -10.56094 8.07116 -6.720742 25.691093 -7.1332817 -5.822811 -4.9984016 -5.093606 6.080878 -8.184504 1.8146634 9.3559265 6.510145 -4.853709 -10.671454 1.5663471 -16.14795 -17.311628 -7.3316584 10.605359 6.872924 -1.2091265 -23.066746 -2.5927672 9.741293 -6.764823 -2.0232499 -6.5229673 -7.2530894 24.127136 -11.366369 2.253084 9.228804 11.97801 15.053432 2.5428112 -0.46535778 -7.4001026 -4.412114 18.014233 -29.062897 27.067162 13.219921 -0.7827281 16.717257 9.257056 6.968028 -24.82151 20.254004 30.743393 11.07344 -0.30166918 -5.7129135 19.754711 24.777996 -4.4070826 -3.604261 -7.7503786 6.198205 19.984179 -24.787607 -7.1227517 11.398558 -21.253181 -3.8545644 8.628585 -0.031350434 -28.646624 7.657531 5.591805 -2.6356835 17.36085 7.4511213 19.208748 -19.713192 -19.404417 3.4930236 -8.852721 -9.713086 -0.1352128 -5.81536 37.921356 17.936577 -27.402822 -5.4486685 8.570667 15.288823 11.94206 8.658274 -7.2727156 -10.771082 11.25373 18.462475 -9.457097 -1.877855 0.47980672 -1.1498524 -23.79454 -2.1768699 2.963761 -2.8147337 -16.516315 10.626478 0.88798857 0.119282365 19.2881 4.9160357 3.4240096 -0.101715475 5.0700116 -7.7774744 19.895374 -0.22480784 0.07352799 6.7657547 -3.1840155 -11.770171 4.1734285 23.621029 2.903131 6.760988 11.480142 3.0104754 15.215591 14.361283 1.7595987 0.24810332 0.68144345 -11.33467 4.807505 10.900626 -2.206799 2.212512 4.931755 4.336966 4.785932 -13.694907 -15.1741085 3.0407467 -12.0223465 -4.882298 2.5599513 4.070971 8.646017 3.0436878 7.466446 13.811986 4.636039 -4.2170253 -2.9572299 7.6163225 2.344384 -0.22516638 -10.807271 -10.288975 -2.8545513 -1.4463598 -14.674798 2.736364 0.28063238 -10.683864 5.2608604 3.1025639 -12.715332 -8.877625 10.974313 7.829255 -2.539968 -1.2626427 -4.9182734 8.884326 2.8544576 -12.401743 2.0652637 -1.1783112 -9.050537 -5.369385 -5.6559925 0.3019473 -12.365627 -3.7450316 -8.555104 4.2271676 8.130883 1.5213597 2.9443772 -10.653706 5.562683 21.18694 22.020145 -5.7895894 -0.922731 2.4069107 -3.4263146 0.7902851 -24.531868 -9.9831915 -7.273693 16.833998 6.5714154 -11.881564 -0.9318966 -8.144731 15.259247 2.5979328 13.43696 -1.424508 27.185095 -1.6488783 -0.3634544 -27.14158 2.9416747 -5.6806564 4.3706107 17.779312	Hyponine E is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a 2-furoate ester, an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid. It derives from a nicotinic acid.
101018698	0.112404674 10.454563 -3.0421286 -7.916508 -12.472391 -18.645657 -8.947434 0.30755007 12.188489 9.41081 12.552169 -3.8643951 -1.1752242 11.957507 5.0460196 -5.070701 16.596193 -3.0186205 -27.261389 5.228518 2.4527771 -22.449167 -12.993684 -0.19004627 -11.752442 -8.371641 1.8120109 21.430382 1.2493787 -14.399037 5.4616103 -8.155252 -2.7702878 9.910749 17.43197 -0.13078633 -0.024449795 14.177901 2.0754993 -4.7146826 -5.8299713 18.341837 10.414386 -14.9737215 -4.290736 -12.2739315 0.12345354 2.9493597 0.7418871 14.231096 17.109003 -10.237632 10.927387 5.4092584 10.297369 6.7617884 -11.184102 4.4558835 -7.7097163 -0.8474646 9.013502 -7.391362 -3.496998 23.21792 -14.156727 4.6994815 14.447197 3.1233518 6.923419 0.3919104 -6.8001304 5.3274207 -17.377348 3.5232012 1.7427374 -0.66448504 -22.540657 18.62606 7.8228035 16.112553 -10.872594 -2.3245528 0.2570966 14.657949 1.1983112 -10.893533 7.146122 -5.747975 22.77444 -6.7864547 -3.4271815 -1.1626424 -5.6440578 5.1508255 -8.821013 2.3811169 12.110673 7.2668343 -3.1352932 -9.836206 6.140159 -15.357929 -16.228968 -4.486575 7.6891184 6.637364 -3.669567 -19.581322 -3.4155886 11.481479 -7.527061 1.5454584 -3.173323 -6.8060865 21.425241 -8.957287 0.30636576 7.8922424 11.0096035 15.104084 1.6163728 1.8835452 -2.4823098 -2.369078 12.554038 -27.037146 23.686495 13.32353 -1.9341146 17.281076 5.5373144 6.350581 -22.953148 17.548498 28.394497 10.206027 1.7955004 -0.008480102 23.611097 22.382322 -4.692993 -4.214835 -7.8681974 3.8750753 15.370866 -25.651922 -8.685627 10.2163725 -16.539618 -5.2621465 0.96186215 2.6688051 -24.29938 7.0117064 7.6418295 -0.6183578 14.777739 8.972016 18.810045 -14.68006 -19.917519 5.075904 -6.5851502 -10.263328 -4.7112093 -3.6748302 32.49133 16.495106 -27.604456 -2.9560907 9.721441 19.74452 7.5778203 9.248623 -9.715804 -7.892339 10.842069 20.603825 -7.1374083 -2.351479 -4.5310283 -0.46701628 -23.422026 -1.2114084 0.8949821 -2.617199 -15.67032 9.499991 1.9255385 0.34334362 15.537874 8.905099 4.633763 -0.20137869 10.343416 -5.0987315 19.393791 -0.9878278 1.5605848 8.235764 -2.1554356 -5.5487223 3.1600008 20.671711 3.3146381 5.1825037 11.233739 3.5440576 12.567091 12.134648 1.9232645 -4.3287444 -3.1436987 -14.757187 2.653644 9.350442 -0.97403646 0.15671068 6.3478837 8.085239 3.147727 -5.7185464 -12.10401 5.6260276 -7.88898 -5.1917005 -2.3244462 6.4114404 7.045638 7.360359 7.5611916 9.3730345 2.6205595 -3.8777502 -0.20188476 8.1249075 4.2754865 -1.1854354 -14.362465 -11.836051 -2.8404686 3.7023613 -11.743455 1.9650424 -0.28982905 -9.191778 2.5199971 4.027945 -10.265587 -10.394004 7.7587886 5.2609043 -5.896677 1.447727 -2.1911712 7.4361396 0.22593023 -8.13372 3.359364 2.950427 -7.326472 -5.441066 -2.6577587 -2.4842992 -8.73857 -2.5178635 -4.607665 4.4589133 8.173229 -4.1448903 2.9801426 -10.188387 2.3890991 21.102385 14.693819 -2.3489647 -3.049869 2.2526512 -2.1146038 0.3766636 -22.419249 -5.0499516 -4.9584427 11.808204 5.2918015 -10.217254 -4.974019 -5.837325 14.746245 6.2815084 15.140112 -2.8532352 25.807844 -0.9320538 -2.2515354 -27.35415 1.8393351 -5.411387 6.692838 13.9334755	Wilfordinine B is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
5281523	0.28395703 0.9629955 -0.9207617 -4.3888726 -3.4451551 -2.0494971 -2.3793495 1.335708 -1.1934682 4.651511 5.817305 -4.631194 1.4277229 2.180237 2.0446258 -5.107121 4.5914283 -0.79632664 -8.532264 -1.8401611 0.7248918 -6.3697567 -2.6220143 -4.0583587 -3.5727603 1.0696802 1.9713196 10.594022 -2.259698 -6.182768 -0.099362016 -1.7825086 0.26935875 3.0698464 6.2227874 2.2294402 -2.2419646 4.2457757 0.15626836 0.23874655 1.9034641 1.1866088 1.5963249 -5.6238728 -4.1384516 -0.10479823 -1.5159538 1.1004206 0.54273355 4.1620297 3.8248448 -2.9875946 4.8596673 4.8738184 2.5897725 1.5476248 -1.4895269 -0.35787988 -0.69739467 -3.254502 3.5473971 -4.1450214 0.001226753 8.067555 -3.0656362 -0.029587984 3.5360234 0.941226 5.025525 -1.4671574 0.52442944 2.1828535 -7.837826 0.6365335 -0.428778 -1.3640586 -4.442314 4.718506 2.397917 1.051962 -3.58684 -1.0193022 -2.422932 4.218548 2.6194212 -0.9589085 -0.6658803 -2.5183232 5.679467 -1.7095653 -0.06996234 2.2647607 4.4161215 1.3100892 0.013992265 1.3911068 3.4463916 1.0408505 0.9770502 -2.1194546 2.1032207 -3.8787913 -4.480663 -2.7333174 -1.1928594 4.6237044 -0.6104742 -4.0638714 2.2398093 4.3531356 -2.3867514 1.9628224 -6.867898 -1.7765164 1.0229785 -2.1337202 -1.6079769 1.7619188 2.6167552 7.2762914 5.168433 1.0480592 3.1520984 1.2934649 2.6976233 -10.957542 7.259204 3.831873 -1.2822127 6.3825 3.3909564 -1.3093028 -6.436581 5.8782067 6.4648347 0.014361122 0.11677009 2.9176 10.89984 6.4554095 -4.006442 -0.48205575 -2.4959056 3.8563516 4.514757 -13.150057 -3.487864 3.1896381 -6.260931 0.08496891 -3.6394706 -0.1938082 -8.686448 4.1732426 2.4315698 -1.4698887 3.9178047 6.7444344 10.378834 -5.598437 -9.36939 2.0445838 -0.8283738 -6.047055 1.547238 0.28833437 5.1073346 8.015403 -7.282291 1.0966581 3.3013604 7.660691 -0.77580434 3.397982 -4.086052 -2.464483 5.764503 6.6288333 -3.1935043 -4.2686973 -0.13469797 0.1211322 -6.159831 -0.25708514 4.3833475 1.8655406 -5.8036785 2.5202274 1.4151006 2.1421556 1.4579549 6.669086 2.2763433 -2.0297267 2.506212 -0.14192301 6.677805 0.68959546 2.1544206 2.980452 -1.6366459 1.540231 2.542083 6.521674 -1.5013716 -2.2519639 3.3399663 -0.7396204 1.9765624 1.2210761 -3.1565647 1.0523542 0.13344704 -7.6403427 3.3520632 -1.3614224 0.15310293 -0.94289935 4.144412 0.19406857 1.6237063 3.4349723 -5.5548425 3.2065618 -7.841931 2.5267868 -1.3418708 3.486001 -0.5446877 2.88729 2.1689725 2.8007984 -2.9955053 -4.2611213 1.3840213 0.5393966 3.1916175 -2.6832614 -4.8270617 -6.323856 -0.3330011 3.3327162 -2.0747225 -1.0115291 -1.7475052 0.18956974 0.11420988 0.5431547 -3.7494118 1.6227334 2.5548995 -0.500893 -1.2287054 0.5722778 1.2843863 0.5531266 3.4893434 -2.9354277 -2.1934812 -2.9336193 -1.9445627 -6.0785174 -2.2885711 1.1835866 0.7878788 2.7036939 1.5089972 0.8767051 3.322718 -2.5299828 -2.1363993 -3.0293236 3.3636472 3.6021953 2.2057886 3.85456 -0.5902705 1.6888686 1.528445 -0.15478726 -8.438546 4.597018 -3.2075427 0.7666771 3.9265623 -1.1868522 -2.1209378 -0.48955274 7.316141 4.0823855 7.0968676 0.8997319 6.6831417 0.692583 -1.270728 -7.420131 2.1920187 1.026227 2.6098604 4.2687263	Juvenile hormone III is a member of the juvenile hormone family of compounds that is the methyl ester of (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid. Juvenile hormone III is found in most insect species. It is an epoxide, an enoate ester, a fatty acid methyl ester and a juvenile hormone.
70788999	-0.92415285 6.975443 -0.25516766 -8.246773 0.55047023 -12.007379 -3.9489908 5.207001 -3.8361337 3.148833 7.502498 -8.861197 0.96159667 -1.355499 -0.42689392 -5.160846 -1.0309855 -1.2546866 -8.468777 4.5077496 -8.052551 -6.7873588 -3.3776147 -8.105034 -2.8997562 0.86416996 3.7213075 5.396059 -4.4374714 -7.7657833 -1.907754 -4.769897 2.3389225 5.299339 1.3831583 5.9534926 -0.7495176 5.133568 2.3241515 8.71804 -3.517315 0.3912263 -0.2186473 -1.7880797 -8.45247 -0.484884 3.1797497 1.4153373 -4.8634725 5.7472377 7.7279778 1.5775142 1.922986 6.5518184 4.927228 -1.8318617 2.6722014 -0.87081784 -3.6366608 -0.9951204 0.7496878 -1.9036021 4.286766 1.3421886 -5.321718 6.5191517 5.681813 2.6937606 0.7623993 1.9389901 1.9002557 3.3269176 -5.7796025 1.5492876 -4.645818 -2.8065352 -5.2633624 0.880129 5.3541327 5.681858 -6.236788 -8.078446 -3.866513 3.818925 5.32416 -4.708125 0.039743513 4.1625876 5.3671975 1.5832542 -1.219448 -0.74146855 -1.3317116 5.108122 -1.6827209 0.9031969 3.447784 -3.1603026 -6.770216 0.9015209 1.1819433 1.4636208 -6.058785 -5.369755 -0.3385481 -2.6371813 -1.9763778 -3.4679813 2.1241333 5.48298 -8.011022 -4.4644537 -6.132004 1.0931206 3.003662 -3.6165383 2.0253627 4.069963 2.3366535 7.1335983 3.424696 -0.88582224 -5.8591957 -4.1894503 7.0656476 -6.89403 10.000369 11.64426 -0.8523968 2.3131938 7.7082314 0.048065275 -8.685131 7.8250422 5.1789794 0.19694065 -2.326638 -5.094775 12.938109 1.3434718 0.6320087 -3.11739 1.4159489 7.8081274 12.55408 -10.448101 -1.2102647 7.4711266 -7.2141805 0.45459056 5.0867276 -2.6993384 -7.7023726 0.57511437 0.10127814 -0.2181122 8.036668 3.5383856 6.363014 -3.6173825 -10.348842 0.30131343 -4.845415 -5.8956456 4.0295043 -6.9052157 12.874081 5.646399 -8.164258 -2.2875593 0.024580702 5.065615 5.225119 -0.88811255 2.5224683 -4.9440665 14.826837 8.996695 -10.314962 -8.860423 7.3660865 -2.2845938 -7.7942333 2.3250089 4.803675 3.9604018 -6.623597 2.8347564 2.8511653 3.6746268 10.375936 6.145162 1.5498518 -5.5250983 -7.369672 0.5812676 4.5052505 2.978155 0.86339015 -1.6983808 -7.2440977 -7.741049 2.2615454 5.982994 -0.5628613 -2.1514893 5.321083 2.0897279 6.453533 6.593365 -0.92478627 4.062093 0.8891645 -0.041798264 4.600333 2.097663 -7.284164 -0.4106844 3.2938526 -0.42780286 1.7176417 -0.15539211 -8.315444 1.1384231 -8.939216 1.4684376 4.3805213 -0.6748902 -4.8622694 1.5256499 -0.060340032 6.0455737 -5.69527 -3.0943038 1.9570552 3.6888049 1.600815 0.40573412 -0.11007613 1.2470794 4.6825895 -0.9436033 -2.809887 -0.7559767 1.8083303 -5.621711 3.3113232 0.11989677 -6.2451687 4.2409306 5.8822317 6.260173 1.904468 2.085143 -6.1731567 -0.32299048 8.628266 -5.347114 2.132041 -6.1370697 2.351773 -7.223233 -1.6008837 1.7293651 -1.7986565 -0.043303266 1.6376497 4.9875617 6.750282 -1.3431134 -1.2126653 1.3113953 5.5683556 8.962936 10.861289 -3.0272465 2.1579754 2.4272993 -0.5049707 -0.31511578 -8.733826 -2.5778503 -1.8778929 3.9873717 7.4269514 -2.310177 2.5564551 0.26215693 4.6919017 -1.9203882 11.899156 -0.30879062 6.332735 -4.7548094 1.5817888 -5.7613072 1.8463197 -0.16292498 5.383866 4.6874804	Phe(4-NO2)-Gln is a dipeptide consisting of L-phenylalanine nitro-substituted at C-4 of the phenyl ring and connected to L-glutamine via a peptide bond. It has a role as an epitope.
16722162	-0.38676783 1.0491674 -0.26304832 -2.4004116 -1.0824461 -5.117961 -0.32547104 2.9659796 -2.1819398 2.9205096 1.1166395 -3.8171594 -0.34659505 -4.25454 -1.40249 -4.009564 1.1163284 -1.6766685 -4.8145504 2.0161133 -2.671698 -3.1312492 -2.0496328 -5.079543 0.3185249 3.3855462 1.2233773 3.1068501 -0.75184846 -6.2602673 -2.1634188 -1.8227402 -0.61005735 3.9520097 1.268049 1.865974 -2.0038285 7.248333 1.689525 5.684581 -4.199815 -0.58146507 -1.544531 -2.2571352 -3.4890287 2.5961816 -0.46760434 -0.7615195 -2.1857064 2.192724 2.927858 -0.40671316 1.4916444 3.8945465 2.8298378 0.55677783 2.77454 -1.4632652 -1.3693223 -1.5346602 0.49549046 -1.8442544 1.675293 2.3729396 -2.3882527 1.5488652 2.8752859 0.6258311 0.93156 0.32125676 2.5611403 1.1063817 -5.328101 0.5916306 -3.0520647 -1.4979168 -0.8503028 -0.33399257 2.4912546 2.9737866 -1.8832593 -4.0433574 -3.7279088 1.9708025 3.3414302 -1.6694125 -0.060187764 5.484103 0.50393003 0.4359091 -1.7489059 2.296052 -1.1835454 1.874294 -2.5346155 0.74564093 0.29307547 -2.5558612 0.96277046 0.0057802945 2.0244458 -2.2127986 -3.0505278 -1.954182 -3.409143 -0.5572097 -0.1455199 -1.1437286 -0.32030135 3.189836 -2.635265 1.0286174 -4.334411 -0.5891373 2.145897 -0.4085009 1.8817315 2.8010962 -0.54840237 3.3958998 3.3518586 -0.69899535 -2.2471294 -1.6926982 -0.11671981 -4.3444166 4.2598405 4.050414 -0.6701616 2.2579184 5.294636 -2.1896238 -4.2699947 3.879375 4.2331967 1.4893843 0.032507785 -0.09658386 8.980256 0.9239581 -2.7327065 -1.2299906 -0.5327517 2.13949 4.1580415 -5.1597753 -0.696106 3.5171678 -1.4288516 0.9724561 1.734419 -0.6161031 -3.8519185 -0.54808724 -0.9641676 0.63064903 5.64708 2.0705762 4.5588026 -0.732036 -6.767875 -0.023969293 -2.0550241 -2.9835207 1.2821718 -4.0863595 5.8090196 4.2455997 -2.9773188 2.4946027 0.3720919 0.5921471 3.7114503 1.8930043 1.2936211 -1.6804975 6.3937035 4.302246 -4.0272245 -3.0190537 2.935401 -1.5623336 -4.777366 0.70826554 2.1378548 0.9424151 -3.9495049 3.227433 0.9611624 1.9218271 5.6648297 3.6724734 0.7609377 0.73262155 -3.0641682 1.2387861 3.8083146 2.8461874 1.0855577 -0.59753764 -4.7642484 -1.6720006 0.25484216 3.5503511 -0.16127905 -2.6001375 3.0226843 2.6330962 -0.19601086 3.5275526 -0.5392159 2.3770132 1.5817616 -1.8104966 4.7580957 -1.1414189 -3.6064744 -1.1670204 2.8005946 0.9247361 -0.6183331 1.5892919 -3.4146562 3.6751466 -5.242557 -0.37497708 0.84333545 1.2180356 -2.2817485 -0.54971206 1.818331 1.7628171 -5.0475583 -2.2004411 1.6499524 3.7370906 3.4430556 -1.1971955 -1.5427912 0.3379826 3.0117064 2.1454306 -2.5900128 0.7018835 0.22135976 -4.4585314 1.2932911 1.9399909 -2.2244465 0.016052723 5.7718787 -0.6877041 -1.0967344 1.9959828 -0.96192276 0.62588876 3.7605546 -2.03737 0.94738364 -3.2257788 2.634736 -4.777745 2.4194803 -0.03937161 1.3045727 2.5262606 1.8338429 -0.35096455 2.8749785 -1.5516516 -2.8318105 2.1846907 6.0122786 3.769036 3.7230787 0.6901981 -2.2635899 -1.4609445 -2.1735654 -1.8984427 -3.1726646 -1.0126303 0.817844 -3.3428016 1.1980695 -0.9979296 3.228438 -0.5792967 1.2163234 -2.5826101 5.5767417 -1.6590832 2.522334 -1.115495 0.34047648 -4.582559 1.3772987 1.7133179 5.921088 3.2413304	2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-) is an ADA. It is a conjugate base of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid. It is a conjugate acid of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-).
5029	-2.3583837 6.9467344 -2.6428194 -3.4107928 3.5072572 -3.3396828 -7.218386 2.9883792 -3.1416142 2.22698 5.6503325 -8.481854 1.5451361 11.600597 4.015139 -3.6685984 1.9690007 1.5127119 -12.3627825 5.553713 -6.002459 -0.1775481 -1.048211 -8.171993 -4.473652 1.0181181 -2.4028687 8.83283 -3.6870527 -3.8154905 -0.17883849 0.36375937 3.3363504 6.4864664 3.2575555 4.637283 0.7360991 7.105591 0.27046573 -1.993719 -0.5760938 0.9259368 -1.9632139 -4.438309 -4.222046 -4.888242 7.226498 -3.6222093 0.8927058 4.2800713 6.8879304 -1.1003883 4.5388207 4.010788 0.32927528 -2.7085505 -0.7367129 -5.1528583 -5.992365 -2.2309613 -2.5048556 -1.6927836 0.16498354 4.8689737 -0.9195939 0.6553321 -3.2925532 -0.016419217 -0.33411568 2.957724 -0.17612825 2.0493608 -4.4121017 0.04794104 -3.501246 0.96018064 -5.489735 7.41969 5.8165545 7.8167725 1.3261112 -3.1736946 3.0439203 1.8872927 -3.4076324 -0.1604776 1.775028 -0.4724427 8.70625 -2.9472146 -5.8746433 -4.057114 1.4012299 -0.37076497 0.30313388 1.119518 1.1876866 -1.246447 -2.224318 2.235067 -1.2700683 -3.455579 -4.979572 -2.6552923 1.2724409 1.8936974 4.358228 -5.203816 1.473914 5.279114 -3.8717458 -2.1285212 -7.4870753 -2.7055743 6.3539467 -3.8982325 4.579003 1.2733322 2.5671382 6.6934133 6.149095 -0.76162237 -9.834824 -2.596903 8.68778 -9.946133 11.333984 3.030184 0.16678438 4.1204147 8.0241995 -3.3122768 -7.474382 4.050808 8.712131 3.915512 -0.48210043 -3.9051838 5.397898 6.8071527 -4.965811 -0.66993296 -0.5167405 6.4566708 10.119499 -7.3668528 -1.7942908 4.6505556 -9.586833 2.9013 7.8855605 -1.718221 -13.895998 1.0732431 -3.4735632 -0.111297935 4.832073 2.6266038 5.865921 -8.989787 -2.649416 0.26225123 -6.938163 -4.299253 7.9821377 -4.6553497 8.699172 6.3012986 -1.4428647 -0.20792058 0.75807416 -1.5688087 6.933492 -2.9103644 4.592768 -4.7554145 5.5623093 -0.12488712 -4.2564793 -2.321015 5.8694263 0.6125547 -1.7888242 -3.705889 7.827894 -0.7540628 -7.2121735 4.360122 1.1891637 0.8637654 11.416625 1.5134745 -2.313548 -3.7381349 -5.1502824 -2.2098298 -0.934017 -1.5934596 1.105349 -2.2969885 -0.2091179 -7.0032606 3.592449 4.4564443 -0.74813575 1.2148259 -2.3538978 -1.3536265 7.1399674 4.869437 -4.013624 8.301375 4.4781475 2.4666562 5.878649 4.313562 -1.7905518 6.365634 -0.89101315 -2.5596426 2.02202 -11.173166 -7.9254904 -2.8268313 -11.895525 -1.4274005 7.559878 -6.247389 1.8931533 -3.3587105 -1.2304757 10.212965 0.41923618 -6.391468 -0.42743644 2.8222976 2.4532366 0.7079048 2.1303198 1.0887084 3.518303 -5.720605 -1.6961718 -2.882464 0.111252755 -1.7481079 5.56863 -0.119087234 -2.6146178 3.8998473 1.2235008 4.260964 6.879245 -0.22258228 -5.3516827 1.0016702 4.561664 -9.489534 -0.66764593 -6.9714746 -0.81722975 -3.8463485 -6.9280434 3.6070795 -3.1785014 0.8665881 -3.1435196 0.6679342 0.48786476 3.8385594 0.0932145 -0.5770447 5.0060797 5.942639 11.930486 -4.0959644 4.231596 1.4781249 2.1568782 -3.1902616 -6.002117 -8.326897 -7.5023656 4.9119425 6.373106 -2.3496265 5.1968107 -1.3947744 5.092687 -3.7387986 3.228049 2.7972438 7.0491457 -4.6101923 3.7553484 -3.9558465 -0.30626005 3.4293544 0.37115824 3.6692812	Rabeprazole is a member of benzimidazoles, a sulfoxide and a member of pyridines. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It is a conjugate acid of a rabeprazole(1-).
91828302	6.9686017 23.184196 4.811153 -9.38418 7.6500173 -26.799213 -4.1428165 17.207012 2.3576283 15.462305 17.512539 -18.011478 -0.33398658 8.171907 5.6183424 -9.488453 7.801415 2.0792613 -38.045906 14.705045 -21.560007 -19.492144 -18.16275 -22.11045 -17.971989 9.842016 5.049429 22.72578 -9.868036 -16.719584 0.6748454 -2.4347782 2.0095155 18.727787 23.88586 11.210976 2.158612 24.666004 -1.3215038 6.145323 -12.774389 -3.210799 -5.9403143 -8.659926 -24.13916 0.8190797 6.284166 2.0465877 -2.5358913 13.694503 23.15391 2.2768855 15.272372 13.304187 19.783968 -8.93458 3.4524841 -0.26907492 -7.6452866 -15.679341 4.365135 -18.15419 12.710086 23.322273 -2.1680832 -0.55487615 6.170547 0.5843489 7.06676 2.0518777 1.3735087 6.9885244 -23.459185 12.147392 -1.8064395 4.432545 -18.33593 13.272834 7.3242636 7.3569975 -12.211521 -9.261414 0.33348972 13.365655 3.0249543 -4.1212254 14.014963 7.4046884 22.850998 -13.544877 -3.3093016 0.6502616 10.769596 2.5401888 -5.9143114 -0.708503 13.974741 -2.5976121 8.321508 6.0447984 12.879583 11.081874 -14.889996 -3.2122827 -4.4016447 0.34880388 1.0065564 1.8259515 9.057048 26.05433 -20.638523 -2.5010548 -17.282812 -4.02577 13.726435 -3.3117023 -5.141005 5.353617 16.456425 18.24318 23.116447 0.80630994 -26.560804 -0.47463644 13.383495 -29.108751 32.239605 21.60872 -6.057136 24.24894 19.241222 -2.5283675 -20.186655 21.212246 30.54723 -2.719725 8.927334 1.5943294 33.88542 16.491175 -5.276671 -5.3137126 4.86921 19.155075 32.427654 -30.633612 -8.840516 30.720669 -28.470922 4.579919 16.573645 -0.47308415 -28.406927 6.364685 -9.682949 7.4854984 22.30956 25.908554 31.289818 -12.828265 -19.490736 2.9864805 -24.219748 -13.353806 12.697453 -10.51401 33.003044 16.041832 -17.600885 1.4377704 8.152357 16.748419 12.20052 -5.5398154 0.13495347 -5.763179 31.266172 11.898318 -8.123344 -10.325797 1.9379177 -1.8894528 -9.390185 -1.2942046 19.548553 4.2892103 -3.5307307 -4.4541574 6.3735423 2.911508 16.39084 18.683739 2.0475168 -5.5329204 -4.0972786 9.689084 4.3739686 -0.5613502 0.12980312 -0.95199925 -9.942223 -10.288578 14.039602 16.668512 4.6500807 -0.46393612 2.5002081 -4.7536454 13.009381 13.240478 2.957423 5.235138 3.2126684 -1.358964 1.2675627 10.792653 -8.141647 6.613441 16.91078 -4.4783363 -5.753314 -4.3040037 -9.881819 11.140238 -26.348486 -8.502016 -9.705426 2.3544085 -1.460308 1.9938928 0.8736354 13.567963 -8.665662 -7.9042454 0.742352 1.5586555 23.451536 -4.428154 -6.848014 -6.7458334 4.792994 -0.91249704 0.5390897 -6.706481 14.435758 0.47659194 0.88759243 -10.16178 -6.574085 3.833061 18.272345 8.145802 4.7010517 2.9782543 -1.8086219 5.830187 9.103844 -23.802862 -9.1682 -4.240823 -1.846163 -12.454833 -5.538744 -4.8222837 9.162167 -2.7611358 10.41602 -0.39909276 13.4579525 -8.250012 -2.1363952 3.5537744 11.841344 -1.5595615 22.638254 12.307988 -5.3943896 -14.718516 4.193292 -0.59301364 -2.08382 -5.1305223 -9.234997 0.5684973 17.176586 -7.171682 0.57946426 -7.8004785 12.64973 -2.1804104 17.216578 -3.2258666 18.278805 -7.2747684 4.060658 -21.353962 0.09609396 8.848673 7.962541 9.684171	(3S,7Z)-3-hydroxyhexadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,7Z)-3-hydroxyhexadecenoic acid. It is an unsaturated fatty acyl-CoA and a long-chain (3S)-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3S,7Z)-3-hydroxyhexadecenoyl-CoA(4-).
91826530	5.3231463 8.89712 3.8613791 -9.273158 6.4623227 -9.218697 -4.0691977 8.706821 -6.291942 5.232874 11.923099 -11.7722845 2.638189 -0.55422986 -1.8368014 -7.92325 -2.3971026 7.5797167 -17.902115 0.7132362 -8.525073 -8.008236 -0.5408854 -15.82602 -7.2927513 10.316219 -1.0883999 14.483199 -9.47122 -11.569123 0.28473642 -8.564611 -3.2968805 8.363959 11.624589 9.310902 -6.267797 23.14721 -1.8249038 9.835362 -6.152508 -10.287705 -3.3240461 -6.811493 -17.217388 0.9199182 0.3534018 3.0660043 -0.58374345 6.4416976 13.894165 2.8033745 10.1631155 5.842297 10.677895 -11.450306 2.6335404 -3.22677 -3.1687224 -6.4842095 -1.6989458 -16.233425 4.2496395 18.12166 6.8384137 2.98332 1.1063452 -3.78049 8.560308 -3.3204656 -1.0752496 0.49412844 -9.733372 9.798398 -2.250015 2.2847555 -7.658005 8.861424 2.4334207 5.625777 -9.028221 -2.8034818 -1.0414165 8.750682 2.2507749 -0.5060266 8.447222 7.4580097 19.289354 -7.884647 1.0349834 8.610221 9.541568 -2.1469872 -2.4001756 0.9343531 8.243247 -1.3327382 10.314209 10.195873 9.322124 7.1698484 -5.9967294 -1.052566 -17.061022 5.396291 3.1485353 -3.8514605 5.9854183 17.31258 -9.310235 4.6198545 -14.729987 -2.0206606 5.9170704 5.602442 -2.991317 4.8431077 8.905131 11.36005 18.85042 3.067549 -12.76431 -0.7496269 6.3096013 -28.110905 16.206009 19.604479 3.5546374 13.372957 16.741508 -10.03896 -8.471361 8.385997 12.233072 0.099520355 7.830395 4.9958663 22.417091 2.2809825 -10.094612 2.042684 -0.9897318 6.614602 20.042953 -22.85382 -4.1342783 19.1568 -13.403933 2.7650027 7.108 1.5003428 -14.914913 2.7773113 -8.267403 7.6044083 9.169368 18.193727 24.78202 -2.6720974 -15.62958 5.86271 -11.498431 -11.904217 13.158923 -1.6462692 10.571446 15.502324 -9.621082 12.156713 11.643708 17.174961 -0.8768788 3.0430741 -3.7902637 -1.9121435 25.80962 8.441839 -15.645247 -19.37495 2.5131946 3.1747973 -8.7617 -2.3392806 10.945799 6.4120197 -5.5711336 3.5795937 5.999142 11.596232 7.071813 22.500605 -2.3468597 -2.0665314 -1.166111 -0.333669 2.3879302 10.687389 4.9063134 2.7992642 -13.1168995 -2.9986126 5.397563 6.39054 5.4351363 -6.7698445 1.5596685 0.55155104 2.19852 5.1110444 -7.9216723 -3.010416 5.377378 -12.05043 -2.6715841 1.5221603 -8.892743 0.34318978 17.142237 -3.698102 -5.422144 8.89108 -9.36089 6.3471603 -26.145428 -0.072805256 -8.456776 0.65634483 -7.121337 8.475276 4.360905 6.45022 -8.562006 -10.386234 4.124976 2.019181 19.292963 -0.98819345 -8.8076105 0.66093373 -0.2930828 -1.7242731 6.0838847 -5.974312 6.7932887 2.9352405 3.1584384 -1.9832624 -3.713949 9.802991 6.9186363 1.9258777 0.11266415 0.40532333 2.3040333 -2.5406296 8.015784 -11.592983 -8.927187 -7.176492 5.4579697 -8.848119 -0.30784485 -9.109879 13.903399 -0.65529096 0.256795 -9.205105 11.071398 -5.775032 -7.886934 -3.650875 6.9263043 3.0310338 6.1803718 17.550894 -5.5315695 -10.184275 10.098935 -5.603811 -4.083919 -4.0463448 -7.177717 -2.388815 13.039367 5.1096797 5.5604043 -4.86053 8.005589 4.956901 15.409184 5.529865 10.754208 -3.7078505 8.983697 -12.971865 2.0989287 3.4104772 7.07616 9.851701	1-undecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are undecanoyl and tridecanoyl respectively. It derives from an undecanoic acid and a tridecanoic acid.
121596237	-0.26706755 1.2622019 1.5485502 -4.0994716 -0.49937817 -4.662802 -0.06480339 2.246956 -1.4169807 2.475056 3.8834295 -3.4515643 0.21805723 -3.118272 -1.1804504 -2.7759917 -2.550001 -0.4289195 -2.8173933 0.8827764 -4.892622 -4.5590954 -3.6597795 -5.31792 -0.73146695 2.6904905 3.0986526 1.911973 -1.035732 -3.8765101 -0.6369248 -4.0222344 -0.12311833 2.9795227 2.4108667 2.5859685 -0.4600928 3.5571952 0.96355236 4.975926 -1.8851951 -2.9016654 -0.44670916 -0.35256892 -3.2495084 1.3047131 0.016322687 1.3704072 -2.1341903 3.5697396 4.7080784 0.21569096 2.339285 2.639122 3.2948914 -1.5203443 2.479556 0.03189268 -0.758348 -0.4197719 0.5980497 -1.3726759 2.126017 1.8924184 -1.8697374 1.9482555 2.0440311 -0.6214509 0.9283098 -0.084685504 0.79842955 1.6702883 -3.5954719 0.053754866 -2.632264 -0.3491564 -2.9911191 -0.36591303 0.15653981 2.2648242 -3.995724 -3.25272 -1.3722719 2.0760546 2.4430676 -2.5792215 0.968153 2.6685 1.3779702 1.417214 -0.5822599 2.0140672 -0.054139405 1.963488 -2.1000662 0.6131903 1.2876283 -0.79204404 -1.0840337 0.19314629 2.0553703 1.1623708 -2.508437 -1.6987076 -1.6877917 -0.5640469 -1.0249188 -1.0758741 0.10596261 3.3605926 -2.6692946 -1.258889 -2.9958699 0.63317156 3.0362685 -1.5497109 1.065557 1.3131361 2.1791556 3.0796385 3.4264166 -0.08119309 -2.5945044 -1.1461837 0.46523136 -3.941933 4.4901133 4.8055277 -0.33092725 1.5321711 4.307787 0.22014213 -3.9196482 2.8175142 2.2279263 -0.11938044 0.38524044 -0.59968376 7.608287 0.17208713 -0.9173403 -1.0871571 1.3971381 4.933054 4.609771 -5.333722 0.22262071 3.5622897 -2.2863069 0.69738185 0.017672151 1.1672583 -3.5652325 0.6418229 0.7639873 -0.42710432 4.436913 2.3127341 3.7999454 -0.46442434 -4.9701734 1.0010511 -1.3484596 -3.8725834 2.1307065 -3.9129543 3.3535724 2.4297192 -4.8138742 2.497328 0.30894983 3.3654923 0.42070353 -0.26457798 0.56564194 -1.8981521 5.805661 4.098278 -3.3242779 -6.5139904 3.514832 0.4134182 -2.6237745 1.6000994 1.7176175 0.52209 -2.3332362 0.6869136 1.9411559 2.7952163 3.2877223 5.5114913 -0.24693178 -1.1100249 -3.1469085 1.092906 0.9162818 1.8119849 1.6038355 -0.010566749 -3.8882337 -0.5459393 1.1348155 3.2309968 -0.98308873 -1.4274585 2.3066244 0.93155336 1.3534622 2.4517996 -0.9409898 -0.40992606 0.01753603 -1.5891262 1.3786881 1.0210251 -3.4514663 -0.88101155 2.0062199 0.64673597 0.6503324 3.926689 -2.5768378 1.6601857 -4.9902015 0.09946481 -1.2755237 1.2530756 -2.975069 3.198273 -1.5663354 2.2700813 -3.7226987 -2.330498 2.8112867 0.04110548 2.6448624 -0.61741495 -0.39417383 0.8600446 2.8185353 1.3225335 -0.27755412 -1.6391045 1.3474584 -1.7805889 -0.39189866 0.6550769 -3.1667755 2.0968263 4.0027037 1.2951876 0.48595104 2.395988 -1.7516918 -0.32266003 2.9723828 -4.1088614 1.4181646 -0.92412484 1.0448508 -3.0002105 0.27768838 -1.0680155 0.98214465 1.4714618 2.0829735 1.4466993 5.3361516 -1.7826127 -1.7159655 0.33632115 2.818545 3.4291759 3.6960568 -0.46802068 0.257321 -0.29824913 -0.7058986 -1.0671595 -2.7237427 0.28605217 -1.7745658 -0.5843211 4.2744865 -0.4461222 -0.15622626 0.8674445 2.837304 -0.11986713 6.932179 0.5424385 2.478002 -1.7668452 -0.42366827 -4.7570114 0.087265074 0.38584635 4.0394783 1.7070047	N(5)-acetylornithine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(5)-acetylornithine; major species at pH 7.3. It is a tautomer of a N(5)-acetylornithine.
129011081	3.634166 10.091153 3.9025397 -8.810833 -2.2433698 -10.483307 -6.1601925 2.352138 -9.00758 7.376563 13.85005 -8.788378 3.487378 2.664639 1.7724482 -4.201529 5.1729584 5.8797903 -15.6119 5.0148983 -4.1097927 -3.582079 -0.8983405 -11.244652 -5.692224 5.6900873 3.8427215 14.247603 -6.3279614 -7.346886 -0.21396556 -6.73285 -5.338881 5.581097 15.33018 8.720312 -1.9910629 10.545902 0.051000476 5.839846 0.36620206 -9.483133 -1.6730283 -2.95823 -10.0901 2.3611577 -1.2432904 3.7225509 -3.555851 6.5616837 8.976964 6.0186553 6.7144575 5.2187347 3.416741 -5.933816 -0.9463133 1.8506684 0.18213469 -5.664332 -0.22537506 -10.802762 0.3881035 13.142536 2.606807 0.7056157 3.294266 0.33696133 6.225871 -9.142311 4.512323 0.59841317 -6.6644936 3.405008 -2.807107 2.2427123 -6.7100687 10.586182 3.3011947 4.767091 -6.4700837 -0.50643593 1.2009063 11.202146 3.597746 -1.3465307 0.09204042 1.7977744 13.706213 -7.397738 3.7492013 2.538092 7.4106474 -2.119454 -1.5442153 0.38900304 0.07402433 0.9716979 1.6748301 3.5344045 6.0647383 1.9864937 -7.3673987 -3.2071223 -8.018963 5.9279523 -2.1518898 2.1004932 4.7516313 9.3146305 -7.149689 -0.071409345 -11.867584 -5.4821444 0.47382072 1.5482812 -9.205347 7.529528 7.283898 10.382334 15.434709 1.516632 0.46163008 0.70373034 9.029236 -20.884228 11.605926 15.372439 -4.9948006 10.340939 10.834258 -6.017068 -5.88768 5.0239882 10.882517 -5.3655457 2.2883527 1.8578339 15.883541 4.7372303 -6.2375717 0.5005842 4.6840563 6.078706 12.7112255 -17.425203 -4.987314 11.545453 -8.574361 -0.029255614 0.42297503 -0.7690724 -11.197459 3.0328097 -1.8371067 2.1216 2.1704416 11.665262 17.889656 -3.08131 -12.828526 5.775156 -1.9615784 -6.9856663 9.146416 0.59482265 7.2581654 10.46978 -5.184942 7.607062 1.8046913 10.848935 -1.8028274 3.2530801 -3.170182 2.5160818 16.989958 6.429863 -9.780051 -8.616203 1.363828 1.6565821 -8.408839 0.4722219 7.4034543 3.7999065 -4.345555 -1.0553982 5.962777 7.6802163 4.495531 14.652232 1.6712106 -2.7447398 2.705418 6.4535284 8.516258 4.958344 6.8374023 2.4405355 -0.676784 1.7574042 4.057932 1.8723667 6.1672854 -5.3714705 0.4817849 -5.224402 3.3307765 -0.8021541 -3.6667051 2.1773953 5.7727833 -10.121292 1.8489352 -2.2300482 -0.68801147 -6.1561236 9.326719 -4.8499756 -3.7387373 10.0457735 -5.4914637 6.661845 -18.155924 4.104202 -9.514423 1.4861461 -5.3096514 6.835455 6.864277 3.333332 -1.59463 -6.7433543 4.2130117 -1.2111093 11.693096 -3.2395997 -10.676739 -7.6033053 -2.8175251 -1.9872252 2.3268216 -4.552962 2.2380724 5.9082527 -3.174543 -1.3592552 -4.7775474 11.442589 9.743895 2.7147937 -1.5196192 1.1364892 5.4069986 -6.527628 10.399639 -4.017278 -9.181844 -3.6562202 4.3927045 -7.574712 -1.2739747 -3.5882552 5.338248 2.4001355 8.346919 -2.8441038 9.870001 -4.4272227 -5.5066686 -2.2208548 -0.09958498 2.5175512 2.3484135 16.07551 -1.3543295 -0.34479317 7.967927 -4.930472 -7.86917 6.0426645 -4.897718 1.548281 10.299596 6.8580503 0.9141019 -4.94549 9.378827 6.5811605 6.860687 2.1354668 7.7542596 -2.7307408 3.7448447 -5.482754 1.4682697 1.1563615 3.9608269 3.7645564	15(S)-HPETE 2-glyceryl ester is a 2-monoglyceride obtained by formal condensation of the carboxy group of 15(S)-HPETE with the 2-hydroxy group of glycerol. It is a 2-monoglyceride and a lipid hydroperoxide. It derives from a 15(S)-HPETE.
90659844	5.0572762 8.80974 2.1111407 -5.9962573 -2.26844 -4.5564885 -7.742793 0.8761801 -11.131543 8.57878 15.022821 -6.199686 6.328811 1.5485467 1.501976 -3.8641214 6.641025 7.079558 -12.018031 2.1915848 0.3640905 -0.12084894 1.9422526 -8.910465 -5.7910814 4.1344447 1.4693251 12.251506 -5.7663693 -6.6338043 0.2923223 -6.273458 -5.256488 4.356476 14.757239 7.567329 0.087047294 9.861923 0.50306153 5.8724113 2.8325276 -9.531894 -2.450088 -2.7975287 -8.641347 2.9944239 -0.108601205 2.0676582 -3.146342 4.541259 9.451437 6.2802258 7.7837143 6.7670994 2.4963284 -6.4955087 -1.5620773 0.026881695 -0.070455834 -4.2216487 0.14114077 -10.602051 -1.6928648 14.248773 3.7810035 2.0680847 2.1142883 -1.0118377 6.1881723 -10.155084 4.061647 -3.1224294 -5.0308075 2.0502987 -1.1237445 4.3759212 -3.7692544 10.139585 4.9428773 2.7117214 -4.4181824 1.7345732 3.0041745 12.377051 2.233472 -0.4455739 -1.5712044 -0.21401043 12.423184 -10.132339 2.606076 3.8335311 9.099906 -2.8035111 -2.2692828 -1.0592328 0.28096703 1.0472994 3.5815187 4.1437383 3.9173317 1.0263925 -5.542197 -0.9970449 -9.765056 6.633116 0.27712774 -0.15915774 4.4566154 8.626046 -4.8927937 0.9706143 -12.671588 -5.50014 -1.9799732 3.587034 -8.864712 8.78967 7.4819536 9.120443 15.386181 -0.09446532 5.1770096 0.5841272 10.578713 -20.903708 9.9460335 14.492028 -4.281481 12.775099 11.358993 -8.520468 -5.1779337 3.91902 9.241164 -3.964992 3.7440434 0.8608092 11.842145 5.9732766 -3.3715506 0.5163996 2.1826565 3.8313165 9.278692 -16.97428 -4.1143837 10.543019 -8.60422 -0.4272847 -1.646605 -1.6458757 -11.011307 2.5643137 -2.7068913 1.958255 -0.19899118 9.540417 16.185514 -4.2365623 -12.775916 6.330918 -1.9182312 -5.43748 10.469918 1.3436754 2.798489 12.031734 -5.021409 6.5983677 1.4694264 8.411899 -1.1929704 5.1089635 -0.31349108 2.6721857 13.049494 3.4288988 -7.9283624 -5.4464216 0.5490963 3.4704702 -4.639652 0.15008694 8.223993 2.2797947 -4.301971 -1.4780092 4.1860256 7.039459 0.900177 12.0381365 1.4616765 -1.8608161 3.9852765 5.414105 7.3950806 4.60706 6.2685094 3.8895533 -0.4031808 1.8903595 2.0784473 -0.13663265 3.698182 -4.970946 0.8485056 -4.855911 2.8801425 -1.7543459 -5.498511 2.808034 8.764164 -10.762805 4.5316615 -3.7131088 1.8005847 -8.545428 7.0610733 -4.1800528 -4.6952353 11.445023 -7.51397 4.2010303 -18.410707 6.7057605 -8.988618 -2.141786 -4.9168077 4.8471603 6.967657 1.9274282 -0.5572235 -7.2311125 3.200157 1.6466119 11.943706 -3.6887329 -8.837655 -7.060976 -2.8214567 -0.6800748 3.0114148 -2.0136511 -1.1621269 4.93046 -1.4685731 0.7648678 -4.4991016 14.118306 9.425321 1.5050879 -1.2469734 0.45727366 5.367896 -6.4451537 10.340439 -2.7818766 -9.384163 -6.376773 5.5879083 -4.502463 -5.497709 -5.3237767 3.419279 2.2126153 6.6857595 -4.4172916 9.379657 -2.1889167 -5.225755 -2.9667437 0.40250242 2.8306227 -2.2330544 13.861119 -1.0334291 1.9682844 9.786029 -5.2294917 -7.9639707 6.927526 -4.8984833 3.088835 8.066927 10.036594 2.850658 -7.434305 7.0969987 8.785174 5.3260975 2.6924555 6.2088046 -1.0727117 5.938687 -1.201094 2.8725526 1.3141087 -0.44843888 2.1934757	Ethyl (4Z,7Z,10Z,13Z,16Z)-henicosapentaenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z)-henicosapentaenoic acid with the hydroxy group of ethanol.
9547089	4.7141957 11.775132 2.7094593 -9.631707 2.8502152 -11.668285 -3.7920563 9.9331045 -5.400711 4.6012053 10.611518 -12.359815 2.3475604 -4.718247 -3.4760113 -6.323802 -0.60797346 7.5841293 -17.642431 2.522857 -10.019764 -6.988662 -0.9962607 -17.183361 -5.9853473 8.622657 -0.2881831 11.727265 -9.88986 -10.699677 1.0228754 -6.7218432 -1.6848966 9.981596 11.352941 8.397957 -6.2026286 20.079264 -1.3739333 9.774204 -6.014874 -8.136659 -3.0817199 -7.6063843 -17.01131 0.077906795 -2.2983956 5.516525 -2.1029248 9.276376 13.30568 5.260792 7.0884542 8.86255 9.762589 -9.480682 2.4145744 -2.666353 -2.666982 -6.2152066 -2.9906209 -16.258123 5.474062 20.445055 4.1232414 2.9253387 2.1128476 -2.0947604 8.194986 0.62615883 0.28176302 1.4634413 -11.136911 8.647874 -4.2812676 0.72913754 -5.9422545 9.666621 2.0974383 5.8529577 -10.385226 -4.210021 -0.5878226 9.665252 3.4197328 -1.5031148 6.812955 8.207121 18.363567 -9.188252 2.4169211 7.33557 7.5605483 0.2156241 -1.1998924 0.27100122 7.3206644 -3.0787456 8.808265 8.800044 10.333731 7.4519043 -8.195955 -2.5387506 -13.99435 3.8717144 3.1538725 -0.5097286 3.0768235 14.209269 -6.5830045 3.6654975 -13.061315 -1.4160321 3.3172305 0.7774613 -2.8067505 4.998178 9.938047 11.542504 15.797903 4.27698 -14.155189 -2.1467555 6.8996396 -21.286654 15.137354 18.022587 2.6206026 10.771786 17.269938 -6.6911883 -8.753885 9.804069 15.034718 -2.3600955 5.959303 5.6340575 22.756903 2.137638 -8.545008 0.35471293 -1.4816864 7.611487 20.340956 -23.641289 -6.7962956 19.094078 -13.23221 3.913201 7.412323 1.389654 -12.987099 3.4098318 -7.1348825 7.3336387 13.016771 18.491358 23.072485 -3.4936972 -17.35742 2.211868 -11.231981 -11.046462 10.417928 -2.7685018 15.684791 13.268334 -10.311417 9.715893 8.348568 14.200444 -0.01996224 0.9949742 -4.656624 -2.4906774 25.001434 9.317073 -15.862283 -18.881681 2.7773814 0.49051577 -9.386621 2.4112337 12.087055 7.7311225 -2.0262313 0.9064175 8.157153 10.894672 5.5211477 20.587929 -0.31133357 -2.972148 -1.7709928 1.7113823 3.8249032 9.554407 4.242251 0.88588274 -14.338609 -2.7496886 6.435604 8.018795 3.7083538 -7.456279 2.623203 1.1357707 1.9384692 5.5059676 -5.343096 -1.9814291 5.8905582 -10.867537 0.13079686 1.3700762 -10.352834 -1.4043791 17.715239 -3.3586273 -6.713531 7.940123 -9.688193 9.251011 -27.551285 1.8927205 -9.410056 2.3989284 -10.155734 9.496981 2.5575604 7.109526 -9.955127 -9.320983 1.944772 2.0934029 19.228224 -0.5774503 -7.760123 -0.33977237 0.47902974 -2.2012973 5.008964 -4.5015097 6.300039 0.9714173 2.2481763 -4.145507 -4.6050296 9.7124605 9.719216 -0.2325216 -2.2067475 0.7596216 1.7943593 -1.9710325 8.829491 -14.301947 -7.670589 -4.199874 3.0930376 -9.63279 0.22514674 -7.1900835 11.183132 -1.6451602 2.0425668 -7.4319654 11.21575 -7.16509 -7.190938 -3.2230759 5.5478473 1.9535544 6.7238517 17.456215 -6.892142 -10.855833 9.251143 -4.224108 -5.7255616 -3.7916803 -5.5640955 -2.5279953 14.180695 2.910844 4.338008 -4.1943493 9.551648 4.66659 15.621601 0.63125813 11.596081 -3.4611948 6.000287 -12.463992 4.376034 0.016379673 7.4876237 9.7074175	1,2-dilauroyl-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl-L-serine in which the two phosphatidyl acyl groups are specified as lauroyl (dodecanoyl). It is a 3-sn-phosphatidyl-L-serine and a dodecanoate ester. It is a conjugate acid of a 1,2-dilauroyl-sn-glycero-3-phosphoserine(1-).
193787	1.2438649 4.619855 -0.29251182 -0.22971363 -0.62624025 -4.8364706 0.41915894 2.7319293 -0.38669056 3.0868099 3.8829753 -2.3822405 0.5835203 1.5207019 0.11928855 -1.058296 2.7416625 0.642264 -5.8806963 3.485199 -2.3565798 -4.0834846 -3.6101506 -1.7512493 -3.961992 0.5847798 1.13609 4.2876263 -1.8937861 -2.0788152 -1.8373662 0.00193852 0.64138097 2.2002568 4.1614566 3.363269 1.1499989 2.8885975 -0.37691945 1.1615634 -1.6560454 1.1534812 -0.53699946 -1.661128 -3.5034115 1.3729091 1.970804 -1.2209103 -1.358479 0.030306429 3.7820735 0.00056126714 1.6510758 1.7071736 2.9277306 -0.54020965 -1.4891052 -0.5901018 -1.8473172 -2.001244 0.59306103 -1.5690492 1.6560911 3.8902988 -1.7888807 1.8851777 0.6301755 0.5683083 2.9566398 -0.47255573 1.300497 2.9261203 -3.6686087 1.5013409 0.30851492 0.32564119 -3.9407468 2.2469273 0.40657026 2.2176917 -1.1917431 -2.3785987 -0.5816471 0.6029698 -0.6897442 -1.0517566 1.3478589 0.6494042 3.0925415 -1.2651627 -1.1359353 0.56123537 1.8681543 1.0767225 -1.6783804 0.89129865 3.4191878 -1.8033984 0.79200447 -0.52900624 2.803431 0.86088943 -3.2700057 -2.29775 -2.0688713 -1.2414064 -0.6768521 -1.2919791 2.1024878 3.0504904 -2.8056512 -1.6945715 -2.5633857 -0.024274155 1.6127007 -0.39202243 -0.58287877 0.6219899 0.8189064 2.0713475 2.62186 0.31475168 -4.2465754 -0.08323088 1.1910781 -3.5743518 4.905267 3.364699 -0.9129027 2.6515973 2.792381 0.97807515 -3.5112035 3.283147 4.3530264 -0.32181954 3.0770464 -0.123238556 5.3021326 2.6460388 0.4921909 0.199415 -0.96846443 2.5672536 4.209571 -5.0600333 -1.4712635 4.5316386 -2.5104783 0.9557866 2.4084933 0.4369205 -4.232592 -0.9140338 0.32813382 1.6322695 3.6586723 3.351536 4.374867 -1.5756469 -3.90059 2.1924431 -2.7992606 -1.2536018 0.86086214 -2.0649772 4.636691 1.641016 -3.3824456 -0.4554873 1.3552701 3.7168028 2.3155947 -0.5353503 -1.0514647 -0.91779023 4.884767 1.8204958 0.92097837 -0.9058553 0.46749264 -0.4614444 -2.874305 -0.21041042 2.314455 0.44554564 -0.007830054 -0.8489976 -0.15109558 -0.4626263 2.5968199 3.5278559 2.799768 -1.897891 -0.59013855 2.163407 3.099673 -0.087737486 -2.052596 -0.47776473 -3.84258 -1.4546891 2.8303306 2.1068354 1.7133782 1.4267087 0.41708633 1.2251275 2.6678863 3.2973132 0.65943676 0.4315455 0.3610013 -1.4918368 1.1013675 -0.6890137 -1.1142875 0.49017122 3.8554957 0.020701893 -2.190764 1.3499444 -1.7599139 2.0473745 -1.8291296 -0.6311736 -1.4364959 1.1440527 -1.4981661 0.19750081 0.59632385 1.7742513 -1.6107044 -0.04305494 -0.6872619 -0.6629985 1.9788805 -2.5454214 -1.9840716 -1.9590217 -0.37976128 0.7585719 -0.17041396 -0.889894 1.9852467 -0.9355862 -2.0270276 0.1353391 0.42834672 0.34856975 1.7252843 0.45026776 -0.013887629 -0.020909816 -0.19734886 -0.02545306 0.44101012 -2.804447 -0.20786613 0.28714535 -0.25762004 -2.3091629 -0.23312694 -1.3481134 0.9088239 -0.33045536 2.7612722 -0.82657903 0.53262043 -2.3095577 -0.70172465 1.4519722 2.118593 -2.0151384 2.652319 3.1947103 -1.0969561 -3.440273 0.17653266 0.22157659 -0.5964149 -0.71443623 -2.7248404 -0.17833365 1.0250409 -2.2603977 1.4581518 -0.5982935 1.6166803 0.13132106 1.9184029 -2.0920136 1.3716664 -0.8587878 -0.07758485 -0.74482685 -1.5922244 1.6364735 2.6642148 2.5090268	Hydroxypyruvaldehyde phosphate is a 2-oxo aldehyde consisting of pyruvaldehyde having a phosphooxy group at the 3-position. It is a conjugate acid of a hydroxypyruvaldehyde phosphate(2-).
3131603	1.611172 5.7825885 -1.7055604 -2.4357646 0.14377296 -3.0702987 -8.057009 3.0463862 -2.5273058 3.7024727 4.465784 -4.6761765 -1.9091636 7.672398 2.0713391 0.19203612 4.046976 1.2981194 -6.1604667 3.1433794 -5.2475576 1.0448418 -5.240255 -3.3622887 -2.272026 -0.6111357 -1.3047485 6.7150807 -0.6184136 -2.9024653 1.4847316 1.3820436 1.0206751 2.647955 4.1143746 -0.32300112 2.313379 1.8295392 0.1876173 -2.2793791 -3.6409826 1.5373756 2.7722511 -1.0342379 -1.7740519 -1.5185423 4.714695 -2.907733 -0.37713334 1.763374 4.441437 -1.1466494 1.6536648 0.555101 -1.9143976 0.32339424 -1.2236689 -1.3107321 -4.900615 -1.0815321 1.4422102 -0.91999424 -0.5954887 3.476155 -1.350005 0.34738615 -1.7788328 1.4874415 -0.04764507 1.563355 -2.333627 0.9542024 -1.9570849 -1.0346947 -0.06570702 -0.8965348 -1.7085507 7.619232 4.349214 5.2085867 -1.4154475 -2.967163 2.052005 4.3440647 -0.5269426 -2.1419919 2.8297706 -3.4237454 7.824133 -5.028146 -1.2760508 -5.690639 -1.0106064 0.43592405 -1.8899381 3.8381834 -2.7176204 -0.82364744 -3.6349425 0.47837836 -1.7045041 -4.580281 -4.386987 -0.4107572 4.5800705 0.78818053 -0.44281715 -3.3008392 -1.318526 3.5945654 -2.4258997 -1.2828224 -1.7366941 -2.524673 8.371163 -5.192357 2.0079565 1.8928938 4.514509 4.953467 0.91012585 -0.53951937 -6.183323 0.17049684 6.9856424 -4.7048163 7.4886823 2.9737685 0.697401 2.7867827 2.8452008 1.2872134 -8.744284 4.5825386 7.5741277 1.9948517 0.4717895 -3.321854 1.9768527 5.5690274 -0.36444658 -1.0820714 1.4507061 5.127339 4.631018 -2.0673628 -3.4338765 5.888267 -5.4828534 1.4280621 4.5716553 -1.7430203 -7.416719 1.0778888 -1.6541308 -2.2690322 2.8363028 1.4040263 3.3463812 -5.8703866 -1.0185536 -0.98854876 -7.3886223 -2.5136526 0.012001991 -4.909518 8.957043 3.169928 -0.87955606 -2.4362116 -1.8959957 -2.779304 5.2894936 -2.380013 2.100534 -2.0988104 -1.5176498 -0.3946517 -3.1505337 1.1274766 4.1949744 -0.029206704 -2.0206168 -0.6582921 4.9746466 -1.706105 -2.107882 1.8533267 -2.8995805 -0.23103835 8.537131 -1.0766989 0.43777743 -3.0090344 -3.723858 -1.0821444 -0.76428866 -2.126089 -0.2712749 0.44624686 5.6017437 -4.0177455 1.8967297 3.5790052 1.5330815 4.1413636 1.5629101 -2.023799 3.9098852 4.5814342 0.7960027 3.3441696 1.755303 4.4867554 4.2074156 3.1565456 1.4110932 -0.28796676 -3.8147306 -0.7724089 4.1933 -10.30063 -3.4876134 -4.9469914 -4.0839815 -1.5926903 2.9585485 -3.9465454 0.69910866 -1.8543376 -3.0763545 2.8758483 2.430459 -0.89662296 -0.314169 1.8902783 -0.80333614 0.8060984 1.9378282 -1.899142 -0.43517327 -6.089812 -4.665849 0.6007376 -2.035474 -0.6209388 2.83839 0.9422045 -3.4461575 -0.70041966 4.4527087 3.4085855 5.691305 -0.40843928 -3.2790258 2.5823014 2.5444684 -5.8970275 -0.090846844 -5.596243 -4.540735 0.080315724 -5.332427 3.6976848 -5.870109 -1.3454733 -3.7485268 -0.4940997 2.3196115 5.1432667 1.176234 -0.86376613 0.4268493 4.6252766 9.166011 -5.4224324 0.4966289 0.07398619 -3.1647563 -2.3099332 -5.004672 -5.144977 -2.626279 3.3603122 0.73933494 -4.670845 0.5987052 -2.9197726 2.3851008 -1.6160307 1.1051483 0.23927376 5.242826 -2.0077577 0.4644908 -4.5176253 0.48272103 0.07312211 -2.0667715 2.8643682	4-(2-methylpiperidin-1-yl)quinazoline is a member of the class of quinazolines that is quinazoline which is substituted by a 2-methylpiperidin-1-yl group at position 4. It is a member of quinazolines and a member of piperidines.
44583935	5.4986897 7.5300508 -3.3940232 -2.0644083 -3.6552534 -2.9656067 -9.447723 0.9131414 2.7548687 8.100496 3.2711282 -3.3741605 -0.087148935 15.657246 2.612396 -0.8774066 10.695386 -2.499315 -10.4079895 6.773523 -3.9998975 -9.965887 -11.092476 -1.3585749 -7.2349114 2.2751055 1.1265712 11.990258 0.33875495 -4.616894 2.432842 -2.0555124 0.5499189 6.460265 10.36255 -1.2953545 0.91434294 4.0676985 -4.3383617 -1.7691909 -4.7019095 3.2541974 11.695026 -0.8413055 -0.540013 -6.8417077 2.4641547 -2.8523612 -1.2762243 5.8982964 7.510441 -5.520673 5.195125 0.37425202 3.2983654 5.2222285 -2.4223125 4.0601816 -1.0379333 1.0652372 6.1979017 -5.1807766 -4.718426 9.94542 -1.6263375 -1.2059276 0.9428979 6.293847 0.7263633 -2.3084102 -0.23670536 2.5912035 -2.9670496 -2.936727 4.571985 -3.0610077 -3.3250039 10.085574 6.034927 4.8508058 -3.6048238 -1.847352 4.4885254 5.758666 1.091985 -4.5092683 4.7189884 -5.285115 12.863286 -5.6086245 0.7821902 0.9191578 -2.2588768 2.5077333 -4.3084245 2.3953705 1.2347238 1.9453602 -4.1489143 -1.8803899 2.5346951 -8.846454 -9.002241 0.22929637 7.4169626 3.2581522 -2.1045315 -4.35445 -0.96252203 2.246455 -4.09628 2.3918574 2.7764437 -1.453565 8.730307 -6.3296614 -1.1561211 -2.9519904 7.5699716 6.3072605 2.9266682 1.7168574 -5.259903 -3.8995945 7.396333 -11.257718 9.329295 1.1183707 -3.2986035 8.320039 2.9425852 4.2021136 -10.914082 4.2785044 13.679484 3.6143517 4.9144955 2.9768443 7.794552 10.060008 -2.397354 -1.8847882 -0.21813098 4.831049 4.4914145 -5.1576385 -4.654264 5.836456 -8.660857 0.011253186 -0.94032043 -1.5976694 -10.35738 3.468082 2.9959874 -2.9940603 7.9669847 5.759438 3.5145986 -5.668847 -6.184805 1.5290247 -6.4485416 -4.711344 -3.996985 -0.2177568 9.577334 3.68364 -6.414419 -4.139271 -0.4883209 2.996472 3.5559108 -0.15630233 -2.7023952 -1.8901176 1.4039977 7.6962385 1.5536526 5.535479 -2.2303822 3.9640408 -6.4384117 -1.3419621 3.2170212 -3.0195618 -3.926187 0.73622453 2.8632326 0.8350737 5.7030497 4.273463 1.2932769 -0.81897587 -1.5855668 1.5320427 4.8009696 -2.321179 2.7717357 4.1897535 2.6204326 -5.116606 3.7421072 9.319887 1.6764328 0.9832262 2.9919283 -4.455246 4.095094 5.9318705 2.9705627 0.8000529 -2.9937394 -5.282718 -0.460846 3.1214516 0.19637509 -1.7298253 0.99939746 -2.7497208 2.9644294 -6.716442 -3.2436845 2.8660057 -3.8219118 -8.066555 -1.8045974 -1.2229781 1.1141003 1.0705254 1.7854044 -0.02858615 8.257465 -2.1482265 1.4998782 1.7325543 3.7382221 1.0356303 -1.3781338 -7.082772 -3.945776 -5.3712897 -7.450471 0.10845445 -1.2777375 -3.2151613 1.7304598 1.4374467 -3.1909113 -6.744249 3.0628533 5.997 -1.5828848 2.7086644 2.9938397 5.1888967 6.5801454 -6.590384 -0.86260283 -0.81268436 -7.5669346 1.039281 -4.7337584 -1.7814864 -8.063917 -4.5542192 2.2498958 -2.232575 1.9623235 2.2422757 -0.7308121 0.33142576 -2.429602 6.7524185 5.106172 -3.6111214 2.3972824 2.3597224 -0.8367579 -2.490724 -11.032707 -3.448519 -2.8266766 4.129909 3.0736465 -9.077938 -10.386511 -0.91511226 6.436915 4.0022545 -0.70788884 -1.9368396 13.176362 2.5195253 -2.3774235 -12.850539 5.670611 -4.4076467 -1.1537086 7.3056626	Sinularolide C is a cembrane diterpenoid that is an epimer of sinularolide B at C-3. Isolated from Sinularia gibberosa and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cembrane diterpenoid, an epoxide, a macrocycle, a primary alcohol and a secondary alcohol.
6782	1.0345083 6.3691897 -1.5265505 -5.0167556 -2.3125558 -6.5562468 -5.044464 2.6907685 -0.858391 1.1029334 4.0964293 -4.898369 0.5623108 2.4409006 0.23403025 -1.286473 1.1050864 -0.26969045 -7.9999523 1.8389189 -4.5828247 -1.3566117 -0.5393605 -5.602362 -1.8658341 -3.5183313 -0.2658092 7.0767546 -2.690391 -5.285984 0.93944937 -3.6516204 -2.5368695 3.6613295 3.7394216 3.868989 0.5087454 3.1862845 -1.741313 2.0386684 -1.7880799 1.926984 -0.42059875 -5.788784 -5.0311356 -2.7622533 2.8098598 1.0871749 -0.27198318 4.3142653 7.0821075 0.7437394 1.9029064 3.6666732 0.7382362 -2.4802408 0.52284145 -3.150559 -3.2287376 -1.5094997 -1.456702 -3.9161863 1.6952416 6.1923623 -2.0437417 3.026029 3.7102308 1.6729038 1.6237679 1.8957558 -1.357584 4.8658032 -6.2784367 0.11644746 -2.6865718 -1.0727886 -7.123613 5.2604666 4.811314 8.226774 -1.077894 -0.5955506 -0.56690544 3.8125296 0.03233838 -3.22795 0.25900966 1.1300964 9.442654 -3.2991505 -2.02366 -2.6338463 -0.32171288 1.8613727 -0.72862965 2.720388 1.6833597 0.7879908 -2.9748573 0.8752006 -0.65396565 -1.664139 -2.497879 -1.6014256 0.37644804 -1.0204448 -1.6486185 -4.35512 -0.8388407 2.3909633 -0.6964114 -5.386955 -6.4055276 -0.23301871 2.4599967 -0.06023383 1.1673365 3.431467 1.1446829 4.1987844 1.9918928 -0.07085216 -3.2370021 -0.4241947 3.3031845 -7.402559 6.496039 6.59464 2.0557191 1.477832 7.5802474 -1.5086268 -6.865915 4.276849 3.438226 1.9507585 -2.823472 -0.5296449 5.582161 4.582396 -3.0003936 -1.6613071 -4.1455803 1.6653249 7.4165754 -9.757459 -1.8735254 3.4591079 -4.838239 0.5129108 3.3735032 -2.6286922 -8.43685 3.6032624 0.043464497 -1.402727 2.012561 2.4858084 4.9237533 -5.405179 -4.074763 -0.41872263 -2.9236112 -3.9057257 2.3791094 -2.4397664 8.645504 4.2620583 -5.9686966 -0.8133267 1.016634 4.206747 2.7075202 1.5006382 0.100339994 -3.6447463 5.51129 4.706027 -7.041029 -5.8178673 4.9642725 -0.26636684 -4.259296 0.8372673 3.1888988 1.602096 -4.3774757 4.590013 -0.9676366 4.121885 3.798145 3.2522018 0.38272077 -3.1764321 -1.5913953 -3.9600315 3.6284275 3.4432874 0.3620721 0.7587036 -2.957776 -3.3188639 0.26691166 5.5256143 -0.7876284 0.49858975 3.2874143 -0.16497192 3.8720357 2.923843 -1.049691 -0.3791475 -0.12442592 -0.7801285 1.1935792 2.2956748 -2.5933008 0.2803129 3.8463752 -0.6549333 0.24794063 -1.744703 -5.5059624 0.55714315 -9.243222 0.88643575 1.4150445 1.7739058 -1.9242721 0.3783858 4.0378284 7.0595665 -2.5254388 -3.3041663 1.5615749 0.5693288 2.109754 -0.56860614 -1.2164395 -1.0404855 -1.8178654 1.3299254 1.220286 0.473884 0.8992054 -1.8548783 1.1247078 1.3264115 -3.0471196 1.8936913 3.718574 2.6018817 1.2311654 -2.1058154 -2.462916 -1.3672476 1.8681383 -2.8132887 1.2755768 -0.9435489 1.2700238 -1.3181959 -3.7056515 -0.21704173 -0.8220495 -0.078626744 -1.2502344 0.6151352 1.8397601 0.13932109 2.3267646 -3.6999862 0.8706757 5.5405626 7.2917843 -0.4742912 2.120793 1.5219932 0.139436 -0.64123386 -5.756585 -2.8069227 -3.565485 4.4062047 5.131106 0.04024689 2.2860634 -1.9895078 3.1929433 0.40567884 5.805014 2.0974805 6.837004 -5.3284802 0.82950556 -5.6867857 -0.57259405 -0.66598034 -0.14011696 4.794117	Diisobutyl phthalate is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of isobutanol. It has a role as a plasticiser, a teratogenic agent and a PPAR modulator. It is a phthalate ester and a diester. It derives from an isobutanol.
132472340	6.2209244 8.843933 2.5182283 -6.7800846 -4.0552783 -6.690389 -7.5687423 1.2000066 -12.304243 9.524486 16.504725 -6.0580235 7.256616 1.9738765 2.4047706 -5.7507687 7.2872205 6.1360393 -12.704874 4.13579 -0.9596138 -3.1656356 -0.36415854 -9.392039 -6.9016614 5.1548285 5.205246 13.671363 -5.136776 -7.7329903 -1.9598196 -6.967313 -4.6723385 4.6879487 15.983643 8.138579 1.4777676 8.221037 1.457466 7.2490125 2.6319985 -8.8237705 -1.3866978 -1.1292882 -7.669852 5.1445084 -0.008124433 0.37689635 -4.786255 1.9635108 10.221308 6.440722 6.9318438 6.966402 1.8814825 -4.64909 -2.9735508 0.90479624 0.88050264 -4.37204 1.3509119 -7.847316 -2.5765197 11.116549 2.1191614 1.7825707 3.5739 0.5193611 6.5840893 -12.5571785 7.132946 -1.274326 -5.558864 -0.5964747 -2.2402744 2.9121401 -5.586431 8.387642 4.7191668 4.1303043 -3.582986 0.24796614 2.224931 11.96016 2.8822873 -0.99662596 -5.27151 -1.1131833 9.423026 -8.042183 2.590278 3.9018302 8.699084 -1.8364426 -4.207526 -0.35557067 -1.1518637 0.46064195 -0.9067121 3.015841 4.717712 -0.56384677 -6.006925 -1.8913583 -8.329114 6.141125 -1.4298468 -0.6893973 5.2866917 6.784298 -4.6191063 -0.09597331 -13.432652 -6.428864 -1.1219206 2.8008857 -8.576098 8.941626 6.623115 9.659672 15.190232 -2.3472693 6.8301187 0.58723825 10.657804 -19.91785 10.548667 13.975911 -5.667843 11.031208 9.885963 -8.48745 -5.822462 3.0468433 8.194399 -4.663883 3.8880293 -1.4024136 12.827249 5.947526 -0.99845433 0.25953585 3.8141217 5.6997766 8.630084 -16.483042 -3.9268925 9.6903305 -6.2942595 -2.5585923 -2.8681715 -2.224203 -10.95803 1.4505565 -0.361566 -0.33916873 -1.5892324 8.099021 14.408306 -3.7838607 -12.6978035 8.416541 0.69175065 -5.2776523 10.54777 -0.24757057 1.352786 12.3104515 -4.2255316 5.0797606 -1.6080213 8.548163 -0.4879586 5.4079213 -0.28303382 3.2740068 11.843484 2.8839076 -4.69805 -3.8453407 3.0179062 2.6006548 -6.2636094 -0.6972352 6.783806 1.2771574 -6.7228947 -1.2038676 2.4508975 6.882266 3.253253 11.496766 2.6815603 -2.3977299 3.271835 7.6772895 9.445892 3.1123335 6.484146 2.8849618 0.62087095 2.3660026 2.21034 -0.28321567 2.875269 -5.5818324 2.0981288 -6.433254 4.752576 -3.3565228 -3.8050241 3.873702 9.238541 -9.318713 6.72371 -5.367804 1.8401766 -9.988257 5.3415604 -3.3935614 -3.138554 12.088918 -7.8464675 3.7169871 -15.9291935 6.5389 -7.848132 -1.9033952 -5.0395813 4.7818885 6.117158 2.4314408 -0.2336922 -6.2001414 3.6312406 -0.71753204 8.907776 -5.7972283 -8.369342 -8.530183 -3.0010679 -1.2716464 0.9458589 -3.619352 -1.1377473 5.354289 -3.6205416 2.282088 -4.6818085 12.695434 10.1387415 3.1759057 -1.4604464 1.607347 4.1157856 -6.3671613 11.72519 -1.1784425 -9.461041 -7.9590845 6.1536937 -6.3939342 -4.9907727 -4.6537175 0.49320003 3.7741847 9.497992 -3.113056 9.296779 -2.9422195 -6.095588 -1.6953421 1.9912832 4.1799636 -3.431229 12.518172 0.7732913 4.102003 6.7758512 -5.411656 -9.273022 9.513987 -4.634369 2.6518424 6.697563 9.036192 2.263185 -4.9700327 7.0343966 8.179872 5.9486537 2.6974154 3.3954477 -0.89367735 3.623144 0.14773564 1.5778474 2.3016212 2.0026305 2.1055448	(4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoate is an oxodocosahexaenoate that is the conjugate base of (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoic acid.
44176384	7.78951 18.92497 8.877917 -20.500238 4.6539497 -30.11773 -8.154713 15.636391 -7.9278092 14.220479 16.18739 -31.39435 -1.9825575 -1.1672871 -1.3457034 -12.968185 -0.36838764 10.272932 -45.779613 6.756611 -19.64237 -20.880863 -7.0111146 -41.349792 -16.463984 24.608717 3.8161647 30.329153 -15.467445 -21.5443 4.806036 -15.396843 -2.3086257 23.939878 35.945393 15.704163 -18.107403 45.219402 -6.300973 20.716751 -15.073176 -23.239677 -4.0908594 -5.4555507 -30.186142 1.4851727 -8.553113 14.410294 -3.5273833 34.65059 25.966974 9.162643 22.583294 16.634829 24.968344 -21.007591 2.8190722 3.6936715 -0.5007365 -9.698641 -3.6166637 -38.320778 3.0823877 43.07302 13.8144865 3.0996413 1.635145 -1.0359921 8.68424 -14.351116 0.7553189 -2.720673 -20.662619 20.710876 -5.57955 -0.79307264 -16.020103 28.510807 3.3009224 6.479838 -27.362658 -8.306945 -0.085351676 24.998623 9.449119 -5.351865 17.956888 10.38899 41.964878 -20.361654 7.42506 15.211726 16.71552 -2.7295876 1.4429352 -4.415541 9.647849 2.513218 15.010981 18.011158 21.589115 14.106556 -25.173399 -3.247271 -16.71635 18.380306 2.9411476 7.46739 10.51352 29.379274 -18.139973 18.085617 -22.102413 -7.1663756 14.616116 -9.668646 -10.539103 16.874952 28.694641 33.01007 41.22079 13.911433 -26.194483 -4.351844 14.476532 -57.376953 32.849796 39.494625 -8.739295 23.791952 34.24911 -16.802584 -20.488264 23.206615 37.506596 -5.2519913 16.702013 6.529809 47.81977 7.5632877 -25.606205 3.7548218 5.127259 16.397997 46.834484 -48.221363 -19.59315 39.588215 -31.000858 5.593094 12.612076 1.5433733 -29.452229 12.855689 -13.558567 15.035978 28.399857 36.240475 54.92366 -5.234764 -42.130867 9.936546 -20.64368 -22.563751 24.93955 1.3122838 38.517292 32.436203 -20.467033 21.048239 16.164505 36.154713 1.0089443 3.2056923 -10.181412 0.3674877 47.887424 24.700636 -38.061436 -38.676933 -4.7531543 6.833288 -21.930286 4.4416676 23.307625 9.966361 -3.0083315 -5.6416254 18.790407 25.476248 9.933917 41.917633 -7.269671 1.2685325 2.047107 11.290777 5.4162636 20.021292 15.550009 6.941672 -16.405128 -1.6129746 13.734556 18.048782 10.829225 -23.20745 -0.37721193 -0.07445168 2.5141509 8.154486 -8.493789 -4.451146 9.593202 -28.876696 -3.2168827 3.8182425 -20.073132 -6.3927145 29.30186 -17.086164 -12.71875 16.12649 -14.520259 19.92036 -56.641125 -0.47287965 -25.338564 2.0215394 -15.195642 25.411367 3.8539093 7.8504877 -11.7860565 -11.443538 2.9298518 1.7555635 41.494232 -1.1827661 -23.509314 -5.1663055 -8.882178 -11.14695 8.968375 -7.5531235 16.412437 13.260311 5.8884716 -14.188354 -15.521202 20.906034 20.693306 0.32520568 -8.311221 13.694618 9.911628 -1.2704765 16.999374 -31.410767 -25.855227 -6.9133196 0.33311498 -18.772518 -2.3039572 -13.356836 17.920656 -0.16778003 9.607083 -15.594848 29.547403 -9.5191965 -12.179798 -13.403893 1.4389116 6.1758757 15.053776 42.452396 -11.821441 -16.4085 27.337107 -8.957241 -15.410178 -4.278119 -8.600447 -4.62783 33.430992 7.91336 -0.4389931 -9.727778 27.99375 21.394167 25.021584 4.11755 31.453505 -4.9307528 12.378743 -31.889784 13.037733 -3.9645824 15.584587 18.146982	Alpha,alpha'-trehalose 6,6'-bismycolate is a trehalose mycolate compound consisting of two mycolate groups attached to the 6- and 6'-positions of alpha,alpha'-trehalose. It is a polyacyl alpha,alpha-trehalose and a trehalose mycolate.
9875677	-7.825253 10.612757 -9.041096 -6.677041 5.832723 -21.830442 -14.357629 10.93463 -12.882596 8.02035 18.144205 -13.909055 3.573044 11.917038 14.195226 -10.963997 -1.918986 2.150065 -21.9358 9.372534 -21.189104 -3.918165 0.9792609 -15.756283 3.7155194 -3.6389725 -1.3819697 14.480252 -11.261355 -12.645856 -8.234125 -4.8062634 5.9737663 11.359609 -3.7217493 14.3381195 4.0278573 6.9640765 1.685436 -0.48254687 -6.549135 4.466286 10.175181 -4.483997 -8.924329 -5.497645 26.908257 -12.741493 -13.356285 10.692022 19.442955 6.4089766 13.184238 10.229704 -6.426767 0.6221602 -12.146605 -9.152189 -15.477325 -1.2710882 6.592127 5.5644503 -3.5807178 -5.0508504 -10.103246 10.656847 2.4826794 2.5724113 -3.130036 4.2810974 4.668764 1.4021605 -1.6201283 4.2762218 -9.079636 -3.214078 -12.8755245 13.779258 20.393908 19.214937 8.059454 -12.90206 0.038069308 1.3055339 -6.2099967 -5.5442324 -3.6954854 -0.38528436 17.388975 -2.6726604 -1.128731 -19.570028 -8.961851 5.462654 4.105524 6.794852 13.631027 -8.632414 -20.91885 6.225465 -14.992205 -5.469828 -16.443743 -1.2516489 9.579516 -0.93516076 -3.1710913 -14.936595 6.873424 8.631962 -24.128113 -6.088347 -4.796226 -11.016106 13.081172 -2.8666456 13.613641 2.776825 -3.243252 21.632683 5.005772 -7.564435 -14.0580225 -11.658159 21.338602 -9.950735 12.531888 11.574083 2.62376 5.2107 14.432385 -0.85590714 -12.812031 3.7545872 8.315266 4.4900007 -1.2007982 -19.719128 1.0181952 9.017923 -5.1293607 -1.6907263 4.601426 5.680259 28.61064 -8.617857 -10.032943 9.497081 -10.450815 -0.99789894 27.373365 -20.639172 -18.419647 -0.40708137 -5.303154 -3.4476166 6.547512 -4.5541224 -2.7979677 -12.443051 3.836196 -3.9750092 -15.539795 2.0287852 15.509652 -11.05874 22.810026 7.5873947 -13.565524 -9.995165 4.356608 -6.9044952 15.626259 -3.6575887 11.66603 -7.0025024 14.583074 1.4487133 -13.636553 0.9666229 19.998459 7.0576396 -11.778699 -1.2311217 5.558432 7.905636 -16.747396 8.50719 -2.1475644 -0.4060977 22.570082 -1.9073774 1.8260221 -2.3265002 -13.798469 -9.903625 11.545958 1.0878583 -1.9416472 -5.6030884 -0.3434836 -35.622852 9.478305 11.486346 4.8907685 8.900868 0.9723639 -4.8860917 20.248476 13.74007 -10.96932 22.674507 3.0300477 9.085187 16.14623 3.1445546 -6.69235 6.840687 -5.355301 -6.6504445 6.4979153 -25.377142 -23.048416 -6.037993 -13.352257 -0.55693054 20.268585 -4.8003516 9.159735 -3.9448185 1.9750158 30.332714 4.360061 -4.0818906 -6.476535 -0.22023073 -5.551039 3.328808 3.6134636 -3.071801 3.9836335 -15.934999 -9.147314 0.88603014 -8.081356 -4.522699 18.069178 -4.572202 -14.700076 7.343979 1.5840874 18.48865 18.526575 0.6998528 -19.13199 -1.0091482 7.8144484 -6.259402 2.170838 -16.778278 -1.1539156 -6.162133 -6.5508595 13.9855385 -17.264452 -6.403138 -6.1273904 8.104325 2.0752773 14.778392 6.65295 -2.4311404 3.5689905 24.006231 29.020395 -15.088664 11.536933 14.282695 9.856236 -1.7830529 -20.870737 -22.382162 -12.228597 23.685581 17.838928 -10.678807 12.996395 -4.464644 15.617369 -1.2533953 13.365532 -1.6013428 19.72465 -7.3224635 4.723995 -7.4579477 1.8799447 5.234028 7.5898266 7.558971	Methyl blue is an organic sodium salt that is the trisodium salt of 4,4'-{({4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene}methylene)bis[(4,1-phenylene)azanediyl]}di(benzene-1-sulfonic acid). A histological dye that can be used either on its own or part of a mixture (aniline blue WS) for staining collagen in Masson's trichrome and Mallory's method for connective tissue. It has a role as a histological dye and a fluorochrome. It contains a methyl blue(2-).
18795569	-1.2886007 2.2639732 -0.47781682 -1.2908479 1.1138984 -5.546727 -3.5728934 2.1948543 -1.8378627 1.514998 3.8873224 -2.2275543 -0.6571836 3.3127003 3.294873 -3.169208 -0.80782944 -0.29671302 -5.5174894 3.223041 -4.2656918 -0.79170007 -0.307942 -3.2682643 -0.11279734 -1.7311394 -0.6713288 2.8575063 -3.161687 -1.366181 -2.4836247 -1.0837754 0.14123416 1.8880172 -0.5166857 2.3460147 0.566857 2.0568435 -0.94816047 -1.2237319 -1.3179486 1.3550388 2.0265179 0.20186895 -2.308402 -1.5367038 4.6052237 -2.610752 -1.8925862 2.3985367 4.023984 0.9125323 2.9559438 2.0534234 -2.347704 0.5397171 -3.1266065 -1.9990215 -3.606647 -0.42857403 0.6864691 0.42728508 -1.2320416 -0.26480797 -1.8074676 1.7366929 -0.46292138 -0.5838001 0.22940826 1.2736632 0.6181601 0.65240866 -0.4379328 0.66874355 -1.9700252 -1.9328955 -3.762209 4.3766904 2.85883 4.3622785 2.0385196 -2.1810188 -0.039379247 -0.226212 -1.8972653 -1.1792672 -0.67522144 -0.23563986 4.051363 0.38994622 -0.27688712 -3.116296 -1.7742789 1.498292 0.27635074 0.54201686 2.5806603 -1.3280262 -3.2996554 0.9816193 -3.4455812 -0.24797559 -3.1932178 -0.15249121 1.1423731 0.80186164 -0.39312404 -4.382269 1.5154656 0.22158232 -4.0314436 -2.286139 -1.1382129 -1.6562735 3.064242 -0.532529 2.1179323 0.7148551 -0.66367817 4.0101995 2.1405694 -0.6099451 -3.4254487 -2.9702322 4.560924 -3.3660002 2.8156116 1.0358281 1.0701406 0.041594513 2.5776594 -0.91254556 -1.9224916 1.398617 1.6108499 1.796391 1.2321539 -3.7190351 -0.5426179 2.1055715 -2.38743 0.5909943 -0.64472276 0.7879804 7.22993 -1.7021666 -0.6952186 1.2319988 -1.1409324 0.42218614 5.671207 -3.860818 -3.0500824 -1.1177543 0.051112637 0.9884335 1.1261948 -1.3631189 0.8655367 -2.568526 -0.6117897 -0.044602416 -2.8903723 1.0203443 2.4426107 -1.847285 4.798201 1.0174941 -2.672753 -1.8640264 1.9634683 -0.16666082 3.441984 -0.7313959 1.5822558 -1.6484045 3.598198 1.5453718 -2.5769367 -0.9722415 3.004114 3.475049 -3.2284307 -0.11635123 1.5385227 1.4617566 -2.767071 1.6314667 -0.72156036 0.51988125 3.8787158 0.5157314 0.9395805 -0.08003004 -3.352166 -2.86779 3.009593 0.39727595 -1.2122778 -0.7044212 -1.2335172 -6.6836977 2.8821044 2.973964 1.1800956 1.1861838 -0.30226308 -0.23806968 3.1484253 3.4801743 -2.3599806 2.4133406 -0.88259923 1.234881 2.5357904 0.078081004 -1.4049968 -0.06203767 -1.324187 -1.7891674 -0.09849674 -3.7013328 -3.7524037 -1.0822093 -2.6997347 -1.4000218 3.4163759 0.6564272 1.2166789 -0.69521964 0.6361555 5.918441 1.6982294 0.2679727 -1.110953 -0.7295364 -0.36746177 -0.14038199 -1.0870792 -1.1415763 0.53831387 -2.415829 -1.0125065 -0.50693405 -1.0044903 -0.4449112 3.513329 -1.6095562 -2.4139576 0.96664137 -0.72025305 3.5941613 2.773262 -1.2426925 -3.4912083 -0.17916015 1.1538641 -2.9739106 0.6945279 -2.4733074 -0.3388269 -1.3661264 -1.2592496 1.5539014 -2.4962728 -2.555508 -2.1457841 2.2234225 -0.17759894 3.786436 1.4498504 -2.0105567 0.9874449 6.1561813 6.435695 -1.7935967 2.4329925 1.2432476 1.7931128 -1.6210799 -4.1067023 -4.479227 -4.164369 4.1904826 4.26235 -2.6748815 4.4018974 -1.2188596 3.9395719 0.53924507 3.5833688 0.050080277 4.151988 -1.2639325 1.1152567 -1.764662 -0.50373924 0.05940827 2.0471911 2.2939544	Phenyl sulfate is a phenyl sulfate oxoanion resulting from the removal of a proton from the hydrogen sulfate group of phenyl hydrogen sulfate. Major structure at pH 7.3 It is a conjugate base of a phenyl hydrogen sulfate.
53484026	-2.2381659 4.836881 -3.1070597 -1.1880009 0.061782096 -3.6288745 -6.072753 2.245373 -3.0563118 2.6982605 3.447215 -5.6440516 1.6956556 7.598146 3.1672244 -1.4244955 2.045066 1.0578871 -8.466699 3.3283942 -3.8473685 -0.4281181 0.15566126 -4.510241 -1.8346311 -1.1368216 -2.139753 3.8019278 -2.4812927 -3.821301 -1.736651 0.6904728 3.441987 2.5471232 1.2359439 3.8699172 1.2700953 1.3513136 1.0209795 -0.0989887 -0.39488524 1.0265174 -1.3993967 -1.2793448 -1.649237 -1.8097064 5.766317 -3.5287256 -0.20463568 0.94528806 4.9063797 -0.50351745 2.5062973 3.1548486 -0.80890036 -1.3485448 -3.255905 -3.6458194 -3.6803234 0.2986973 -0.87209487 -0.4235199 -0.35894626 1.4004018 -1.5466464 1.4560659 -1.0500836 1.5175308 -1.800097 1.9663612 1.8475416 2.3710608 -2.5116708 -0.73196006 -1.9405303 -0.93421245 -4.5699644 4.373641 5.079478 5.5829206 1.7185102 -3.78448 2.4973404 2.438147 -2.6268334 -0.4148659 1.1642792 -1.6801224 5.0937676 -3.3632858 -2.706704 -4.941622 0.0792416 0.12337506 0.48651153 0.8770878 -0.8925122 -1.1377646 -3.326624 0.5356127 -2.312119 -3.1236384 -4.5836077 -2.858189 4.285591 -0.0129015 1.3686099 -1.862712 1.0990553 1.6740825 -3.0251071 -2.4346418 -4.37843 -3.2067795 4.6506734 -2.9631524 2.0170913 0.39314052 2.107002 4.6069555 2.7627566 -2.6364307 -4.9427915 -2.1662822 6.983868 -4.485427 6.0644803 4.1941648 0.484338 1.6394004 3.45432 -1.1268027 -5.0923123 0.36861736 6.2660437 1.281746 -0.61651564 -5.1098175 1.7202481 5.0336566 -1.6805712 -1.2118423 0.8426727 4.967004 8.0188465 -3.4146369 -1.5620044 1.8285738 -6.4530406 0.4522742 6.6440496 -3.1385343 -10.995278 0.45520192 -1.0320103 -1.649984 2.3976355 0.17778426 1.5407294 -6.4985447 -0.21847871 1.1689726 -4.372455 -0.8668891 5.715482 -2.7826488 7.138362 1.7648104 0.7631611 -2.8398886 -1.8934463 -2.1730368 5.291377 -2.7856095 3.5068781 -2.1733744 3.0441294 -0.7117497 -1.9390717 1.2261606 4.301672 -1.0000565 -2.983523 -2.9140208 4.732726 -1.6960627 -5.4821177 1.7657132 -0.89549077 -1.3584571 8.299171 -0.5607974 -0.07513541 -2.0919516 -4.7827187 -0.07439995 1.7468797 -2.0959558 -0.7045832 -2.334545 2.1271777 -7.170641 2.0077581 1.8875129 0.07190055 2.6876976 -0.49322426 -3.3578043 5.991266 1.4930681 0.048399813 7.718728 3.692176 3.4095435 5.506961 2.1512089 -0.15395859 2.5828953 -2.0509777 -2.5860066 1.5783736 -8.7286825 -3.5161326 -3.3091338 -5.82593 1.1740556 5.9169035 -5.529314 1.1207867 -4.5057054 -0.9547879 5.4556894 3.2914608 -2.210289 -1.7210221 -0.24304482 -1.7995124 0.028350007 2.5208368 -1.0321317 1.3739719 -7.8538465 -3.4457402 0.0043970183 0.3555585 -1.6857996 4.3361125 -0.27404115 -2.1982503 2.8874588 3.1582532 4.3613276 3.580011 0.17263828 -2.9106297 1.031551 4.2144513 -4.886264 -0.46212003 -5.2690067 -0.60058844 -3.4342825 -6.7727594 2.9102376 -7.2169533 0.29712844 -2.0436873 1.3998128 0.8298501 3.6269722 0.42419043 -1.0379376 1.6497275 7.1957693 6.5032024 -2.9273653 3.7664757 4.2812095 0.022837862 -1.903687 -5.972047 -5.2657027 -3.3618195 4.317143 3.7935889 -2.467355 2.4782913 -0.7259527 3.563444 -0.47808424 0.57389426 0.99164295 4.4012146 -2.607411 2.8702147 -1.3196363 0.8410572 1.7533002 0.9084954 1.4790981	Caerulomycin H is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a monohydroxypyridine, an aldoxime and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
165026	-5.721362 4.7832723 -7.3512783 -1.7232809 2.383694 -15.076496 -10.919369 3.5824914 -5.5397816 6.5052104 11.042493 -12.874482 -0.79791695 11.4074745 11.325474 -2.829072 3.7726395 -0.7348272 -18.940136 7.115708 -10.135025 -3.032854 3.3140178 -7.41037 3.455387 -3.8233752 -2.5179052 8.882512 -8.65335 -6.6041064 -5.9918137 -0.29023638 3.4062314 7.222424 -3.346069 7.982079 0.1410723 4.563866 1.1127443 -0.9589475 -3.8939438 3.0582376 1.394689 -1.9206874 -3.670293 -2.4330666 14.817386 -8.213019 -4.530564 9.578077 7.382959 3.8044846 6.585379 5.682227 -2.744641 3.0121028 -12.854216 -3.1639512 -8.050749 -2.3708055 3.3792827 -0.49794126 -0.79755276 -1.0802898 -6.8624053 2.6467392 0.42274582 3.6158304 -2.293698 5.5762453 4.987962 -0.6769612 -1.6012812 1.9619591 -4.17643 -5.711485 -9.001641 11.088623 14.407367 15.251358 5.910118 -7.728525 -1.4198257 3.2111824 -3.680003 -1.9034493 -2.1511798 -0.8857063 11.050463 -2.148465 -0.30585977 -10.171146 -6.0472903 2.700898 2.9266973 3.328671 6.566673 -4.2314186 -9.523376 3.572168 -9.522414 -3.3640745 -11.168808 -0.25271013 8.145858 -0.80631834 -1.0120878 -7.744812 4.6206055 0.05645773 -13.920942 -1.4267678 -3.5728495 -5.144149 10.047849 -3.857267 6.020762 1.9845626 -1.5717921 13.587016 4.892996 -2.6133127 -9.096927 -8.516487 13.732626 -4.7282424 7.1061954 7.0541744 -0.43098807 4.446631 6.2414107 -0.46806505 -7.420192 2.8683965 6.777033 1.8321218 -1.0036893 -12.928149 0.70629853 8.48347 -8.14901 -2.9530654 -0.17425178 3.0826182 18.383987 -4.0405245 -6.1486278 3.332026 -8.942205 0.05903332 16.524103 -11.71366 -11.402528 -0.6937931 -3.6463933 1.7598263 5.8108397 -1.318358 0.017612342 -7.458436 0.14066617 -1.4210773 -8.551761 0.84207 10.371562 -4.3952684 14.150127 3.3449743 -5.6428266 -8.814325 2.9614944 -0.3107572 10.492189 -1.7249559 4.3540354 -0.4627383 10.797992 2.6083007 -8.936206 -0.37168944 9.371933 3.8777585 -8.339695 -3.0839758 5.8435497 3.2348652 -9.206804 4.8423324 -1.5820537 0.230823 13.610674 0.05484609 3.3013554 0.36559024 -9.956335 -4.774853 7.6077127 -0.2007888 -3.6992009 -5.4499245 -0.0779356 -20.905224 6.5643787 5.8153653 2.6766467 5.150187 0.22732303 -2.6365047 11.922561 7.904147 -6.46386 13.099476 0.7654726 4.9607816 7.9187484 3.4379935 -1.6428479 4.263568 -4.898182 -6.681003 -1.080215 -14.403088 -9.058586 -4.2995744 -7.9367046 -2.4546986 11.441331 -1.7910606 6.0396852 -4.7833776 4.4394007 17.031864 2.640238 -0.70865774 -5.276561 1.363792 -2.9783754 1.3908706 -0.5796946 -3.2423546 1.3773499 -10.1903925 -4.7910657 1.7936877 -3.5757196 -2.0805073 10.443597 -3.6652672 -5.4373307 4.625287 0.39134705 10.968196 7.7186103 -0.9502482 -10.317276 0.17112903 4.0464644 -6.7330832 2.2500043 -8.375256 1.4113984 -6.8378506 -4.872185 6.830081 -10.570629 -3.4765592 -3.236807 4.61091 -0.14282547 10.426813 3.7498157 -4.9492283 0.12294212 18.386917 16.355398 -6.531639 5.8456016 7.214187 5.8284574 -2.89287 -13.31351 -13.319861 -6.690021 12.040453 12.911019 -9.99077 11.782066 -1.8925376 10.713714 1.096534 5.4375377 -2.8313775 11.466765 -4.1404347 1.9668419 -4.368853 1.6585959 2.3375378 6.938012 5.422965	7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid is a naphthalenesulfonic acid that is naphthalene-1,3-disulfonic acid carrying additional hydroxy and (naphthalen-1-yl)diazenylsubstituents at positions 7 and 8 respectively. The disodium salt is the biological stain 'acid red 44'. It is an azo compound, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate.
11006	2.5397995 1.8999918 1.2888963 -4.485492 2.4806466 -1.6014963 -2.2720103 3.864742 -5.148367 2.4515305 4.500082 -6.647271 1.2782397 -2.38717 -1.6360589 -2.98037 -1.7067657 3.7395267 -5.772001 -1.5945604 -3.8328135 -2.1335099 1.4456842 -9.303699 -0.95948887 5.317498 -0.37639168 5.2036114 -4.245168 -3.6954637 1.2192997 -3.4603925 -0.9649576 3.9727144 4.1906314 3.980182 -4.1467595 10.040613 -1.5510204 5.2514944 -1.6708124 -7.1983213 -0.15274343 -1.6074982 -6.535334 -0.32465553 -1.9251034 1.963377 0.7139683 4.4641285 4.4943423 2.7826116 3.826749 4.204668 2.415966 -5.5595274 1.8177614 -1.9254619 0.57700616 -2.1168964 -1.7786933 -8.185942 0.8354125 9.689326 5.9403515 0.383797 -1.5911298 -1.7066362 1.8385957 -1.3921282 -0.9826012 -3.1992345 -3.0937448 4.2358446 -0.877229 0.58450663 0.6598115 4.279445 0.57851946 -0.08914026 -4.4102583 -0.5892507 0.65974283 5.6944466 1.2265211 -0.036253765 2.7128763 1.249099 8.639338 -4.450933 2.5311532 5.6185884 3.8639593 -1.584153 1.0809188 -0.514145 0.971073 0.16499698 5.1458187 5.942708 3.5827584 3.6654277 -3.0412247 0.6594717 -6.584752 4.950375 2.2298672 1.5851662 2.1186264 6.7620263 -3.2396936 4.7963004 -5.438409 -1.7728316 0.68144906 -0.5501277 -0.63347673 3.077108 4.8195353 6.374835 8.394621 3.086082 -4.832366 -0.6007145 2.4134471 -9.902286 4.2214084 6.670022 2.0077326 4.3360167 8.455995 -5.508839 -2.9779458 3.249991 4.2454567 -1.5375046 4.0840526 2.6461134 8.707331 -0.45577347 -5.2858157 1.2597106 -0.37529022 2.749218 7.267387 -9.977925 -4.0060735 7.476679 -5.2390614 1.556248 1.7341106 0.016515076 -4.4351773 2.4907813 -4.412598 2.2522664 3.6146915 7.2096972 9.963433 -0.18042669 -6.277668 1.4008646 -4.581613 -5.298696 5.901846 1.508318 3.4303286 6.970202 -3.170182 5.359314 3.4294555 7.1197424 -1.6663563 1.2454073 -2.1012967 -0.111279026 9.217682 3.4323332 -9.083193 -9.714487 0.5385332 1.6527586 -2.7497385 0.98424214 5.5755095 3.1398125 -1.4188538 0.3381291 3.7700446 6.5205693 0.5718071 8.937299 -2.7928302 0.0883171 -0.083627075 0.74867696 0.07073149 4.988777 4.0649314 1.58943 -4.2828765 -0.9482158 1.9810535 2.3433921 0.712788 -5.534936 0.44449914 0.05263561 -0.60097486 0.5438398 -4.016382 -0.99447215 4.658761 -6.8331823 0.26779455 -0.73532706 -5.106244 -1.566252 5.335669 -3.003939 -3.0122466 3.9954984 -3.6542647 3.2565935 -12.998098 1.8479774 -3.688529 -0.8485128 -4.821802 4.9471674 -0.2585678 1.0489638 -3.695189 -3.342985 0.39301422 0.7570625 7.826468 0.4431434 -2.7034757 1.3915098 -1.0879173 -2.4329898 3.4125428 -1.1163397 2.0500019 2.9211063 2.995919 -1.916779 -3.1097944 5.1763983 3.625249 -1.2365247 -1.1307768 1.3601547 1.3802295 -2.3441937 3.726155 -4.7561297 -5.4893827 -3.6230657 1.2738912 -3.258952 -1.3951268 -3.7165985 4.479535 0.10962534 0.15316427 -5.918828 5.810047 -1.2014551 -3.4063668 -4.1929946 0.84642065 1.5709655 -0.73699915 6.91306 -3.054586 -2.495593 6.2568293 -3.2717137 -3.84534 -1.3699166 -2.4345586 -1.5070106 6.147034 3.4914212 1.8086079 -0.85676426 4.099284 4.404341 5.9464126 2.454949 4.2648797 -0.061109655 2.723704 -5.7482405 4.0857964 -0.3091851 2.265656 3.943812	Hexadecane is a straight-chain alkane with 16 carbon atoms. It is a component of essential oil isolated from long pepper. It has a role as a plant metabolite, a volatile oil component and a non-polar solvent.
5289496	1.963511 1.4981668 2.5767078 -3.348296 -3.7994316 -5.555135 -0.07423936 2.2872872 -1.5430226 2.8886812 3.6117735 -1.7343847 1.1289631 -3.0724006 -1.121707 -3.4589365 0.35829246 -0.43223888 -2.2240562 1.5227028 -3.4934337 -5.032513 -2.4735148 -5.524606 -1.9396813 1.9588313 3.2404747 4.7334695 -1.803525 -4.4299607 -3.8722985 -4.4522033 0.92891157 2.4008942 2.7447293 2.1808286 -0.28436813 3.8697379 1.218741 6.904918 -2.69867 -0.57012725 1.0666256 -0.19321531 -1.8636885 2.5224957 0.102400884 -0.9955162 -2.7192614 -0.56766284 5.696187 -0.023340698 2.210869 4.1860127 2.829029 0.8596425 1.2273884 -1.3830469 -0.7904111 -0.37456045 1.468824 -0.98818207 -1.1624134 0.93345284 -1.622346 1.977232 2.3008971 0.3831715 3.1418157 -2.0810664 3.5897365 3.0711012 -4.932617 -2.1163328 -4.004134 -2.4745216 -4.2773666 -0.5474116 -0.04844101 1.3290828 -2.4439142 -5.093261 -2.2108734 0.6556742 2.5478086 -1.4102776 -3.6093721 3.2656434 -0.92196333 1.178032 -0.7637241 1.8565121 0.21819864 2.942764 -2.7538466 0.7206256 2.182194 -2.4735029 -2.1320202 -0.7614419 3.0790539 -2.0470152 -2.264686 -3.0094547 -3.6776016 -0.78514296 -1.4989638 -2.7032948 1.1825358 2.8466916 -0.60057056 -0.33096468 -3.9209485 -0.03587529 2.041845 0.30030632 1.4645869 0.5163993 1.6999346 2.076243 4.014428 -2.9337938 -0.4509521 -2.4879506 0.22238223 -3.626637 4.103139 3.7786136 -0.1957524 0.9014757 2.3011134 -1.5301974 -4.214015 2.6815886 2.4338434 2.0271828 0.6995457 -1.4078766 7.043803 0.89564866 0.3565124 -0.15355057 -0.9766658 4.4980993 4.3649454 -5.764093 -0.17943653 2.6419802 1.6981375 0.43335998 -0.8622622 0.5790553 -2.7024238 -1.8783803 1.3466635 0.52327937 3.553233 1.1543499 3.3452022 -0.7132362 -6.57637 2.3755472 0.6794368 -3.2299402 0.9341767 -5.1552463 3.24678 3.6301036 -4.003189 1.7349497 -0.3969654 2.4597697 1.441623 1.5058242 0.49019918 -0.8031951 3.3356004 3.3968031 1.1403072 -3.631538 4.1855674 -1.0195926 -4.0420394 0.775269 0.028231636 -1.1637237 -4.6797466 1.7781174 0.48437208 1.9622809 4.57964 4.8739724 1.899197 0.43990755 -3.9453216 1.3454163 4.345667 1.0263171 0.21711801 -1.6478844 -5.3558035 -0.19540301 1.3080842 4.421174 -1.5607474 -2.1731482 3.401048 0.8549544 2.33835 2.427985 -1.3268225 -0.29530567 0.7336469 -1.3564587 4.7211275 -1.7392792 -3.8735244 -3.856544 2.491343 1.8296318 1.1989841 3.3799746 -4.3734393 2.7096953 -5.087043 0.6548108 1.0956933 2.0865567 -2.602937 -0.12436444 0.5150272 2.4535513 -3.2428885 -1.6454719 1.456973 -0.873616 2.6651738 -3.0377715 -2.2115815 -0.33686918 3.2089126 0.44014576 -2.316077 -1.343468 1.948994 -2.338744 0.28328723 2.5949495 -2.301304 -0.22980887 4.4986925 1.5393054 -1.5757967 0.8535221 -1.0065405 0.09858967 3.7451007 -2.0225585 0.8113588 -3.2948582 1.5264336 -4.6527395 0.8030151 -1.5862553 -1.11599 2.0789435 0.70950866 0.662518 2.7512274 -2.5691512 -1.7650777 1.7276986 6.127846 5.7362447 1.3680097 0.7146195 1.6442751 -0.9789338 -3.1313326 -0.81828445 -3.2938008 1.6194777 -1.5627205 -2.8067088 1.1134329 -0.46744302 1.7053273 -0.8134914 0.5970418 -0.22828835 8.063704 0.90285003 1.2380826 -1.4486537 -0.2847325 -3.111468 0.08541391 0.53963566 5.2522187 2.3024075	Trans-aconitate(3-) is an aconitate(3-) that is the conjugate base of trans-aconitic acid. It has a role as a fundamental metabolite. It is a conjugate base of a trans-aconitic acid.
91825689	-7.9637218 13.024672 7.20982 -2.275962 0.9349824 -40.488956 5.530217 -1.3398936 24.143488 10.044427 0.021474212 -9.499317 -19.478336 11.131366 10.649934 -5.700815 11.401386 -19.607859 -48.14774 23.057812 -12.4034395 -32.863934 -23.69494 -10.239672 -17.213108 4.003717 6.5253205 13.328063 3.2243383 -13.708291 5.8235683 -4.9126925 5.839174 18.539206 34.044952 1.1799948 -11.179823 21.62607 5.4621263 0.89816874 -21.326237 9.835291 -3.7928214 1.7474545 -6.7301497 -1.0514103 -2.1656466 15.231676 -2.2622116 44.026066 15.593991 -6.8346343 21.871807 4.403035 32.887066 -0.07756271 -8.050731 21.803007 -7.8436365 -5.046256 10.226933 -14.615979 3.5823991 11.159906 -14.283616 1.3399785 10.987676 8.261276 -0.78132415 -14.893678 1.6562492 9.356721 -24.97807 8.314095 -1.2625033 -14.403434 -37.437923 21.996216 -0.19042262 5.58011 -22.672977 -15.009484 -12.376756 7.1327205 13.005263 -6.449166 17.983643 5.122845 17.74498 -6.3065085 -3.8223355 0.95193666 -0.6914966 9.851056 -5.3686404 -9.109655 18.346146 5.577124 0.560079 -8.083334 21.185545 -2.5352738 -28.834957 -1.5508962 18.386156 7.7887053 -4.9000573 1.4101605 3.0111632 12.578487 -16.76341 12.646608 6.0981784 -3.343056 29.961164 -20.310282 -7.813017 12.635476 20.786463 17.247871 18.360313 7.493297 -22.04339 -7.847992 15.734219 -40.3295 35.897297 17.287237 -25.694988 17.662346 0.62836313 10.292761 -28.804417 37.049564 43.15622 8.518943 9.065717 -7.754223 35.242546 29.205729 -16.619646 -1.5087419 6.5986443 10.412426 45.38573 -17.850471 -15.496872 34.82243 -26.879644 3.570488 16.378845 8.962313 -20.664415 9.817619 1.1554602 9.625303 38.510853 20.989529 42.233906 -9.625198 -39.799633 1.6823474 -19.564396 -1.4396813 12.403195 -5.8916945 56.685963 17.614712 -25.469282 -0.021824948 16.95149 24.158958 17.354172 -3.1670027 -7.181786 -0.5184904 28.957981 28.909412 -7.527036 -6.08767 -21.660318 4.564588 -20.383724 1.4114457 1.7844021 -7.382537 4.003129 -15.491901 8.120262 -1.0220157 14.464059 10.96555 6.2048016 13.521426 2.280042 14.022878 4.495205 2.206223 5.1503468 5.4181666 0.73902357 -4.0931487 11.241588 28.997444 9.961634 -1.8658254 -3.2143307 1.7951959 -0.8825797 15.906117 3.8698764 -6.1219687 -14.57944 -8.018025 -10.251482 18.213911 -5.033548 -0.18182918 9.756957 -10.933516 -4.091993 0.6530027 -3.1299264 20.089573 -9.435469 -18.81795 -19.896765 8.287355 7.869387 12.11364 -1.0562946 5.3149886 3.9690206 1.8587606 -4.327085 3.752296 20.523838 -2.429531 -29.612375 -13.267263 -5.330303 -0.71267855 -0.5318952 -6.92292 16.73848 4.6768365 4.342991 -14.46446 -6.369886 -4.759532 8.093414 7.1679115 -12.864728 12.429795 11.812167 16.463175 1.0984111 -29.63851 -12.09972 7.9856305 -13.886384 -13.80574 4.2304745 -3.9046948 4.1132603 -7.7206187 13.922185 13.43956 22.89418 -5.77604 2.5139663 -0.12907067 3.9456646 3.2284577 30.989243 27.433737 -4.768326 -13.698271 15.721392 14.455093 -1.6123557 -4.4173574 6.4697685 2.108443 20.458115 -19.019148 -11.785077 -7.162737 25.562124 6.7530885 13.0114765 -13.948174 36.078575 -4.585332 8.460082 -33.205112 -6.1493254 -7.4720764 17.766994 8.209063	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked (1->3), (1->4) and (1->3) respectively, with an alpha-L-fucose residue linked (1->2) to the galactose residue. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
18996	2.4054294 5.727795 -2.8859391 -4.088454 0.18521413 -2.5955837 -8.007031 2.651311 -2.3973489 0.71961343 5.600932 -4.9604053 -2.244073 4.8710485 -0.23595794 0.5858289 5.7611585 1.9427607 -7.737608 4.0379434 -5.1628084 -1.3723452 -3.0202613 -5.7417293 -1.4538461 0.5368601 -0.8426341 9.146064 -1.3334045 -3.7238214 0.30225086 -2.156621 3.1039357 5.746377 3.3538659 2.3707447 1.9824109 3.6632721 -0.9490425 -0.6213 -5.2110505 -0.8132776 3.893124 -4.1499095 -1.9886893 -1.9151138 4.6207385 -4.2994137 -1.7310134 3.4910815 5.6747947 0.089760534 4.3912926 1.2857919 1.102065 2.3089173 -3.1829154 -1.4486399 -4.348565 -0.08593115 2.2793138 -2.2259014 -0.3287748 6.5200105 -0.6289507 2.06569 0.58787453 2.101151 1.1793783 1.8231173 -0.059099786 2.7777994 -1.3490745 -0.22748108 -1.1382576 -1.9816003 -1.5076996 8.085889 6.850549 6.683462 -3.0066564 -4.0205226 -0.06411074 2.6555853 1.2251096 -4.196165 0.89118797 0.29114717 11.801241 -3.4789677 -0.39613336 -2.295792 -0.5785341 3.1799233 -2.2460086 3.8643281 -2.9839294 -0.054126173 -3.5784395 2.1760128 2.012622 -3.5318842 -6.560538 -1.7933815 1.35522 2.0088394 -1.2006886 -3.6879873 -1.4507889 5.189944 -1.8994665 -2.0999255 -2.2695987 -1.1180317 6.524242 -4.4388785 1.7446802 3.006529 1.6517541 5.1996226 1.4811596 -2.0780792 -4.8659267 -0.7425367 4.2480955 -6.7069902 7.1521506 3.847799 1.1315792 4.066222 4.1699257 -1.1231041 -9.938568 7.774008 7.53263 3.442126 0.77379096 -0.099281274 4.950988 4.737309 -0.9943205 0.08627847 0.33450973 1.3399637 4.9196053 -7.416565 -5.029097 8.527369 -5.8185315 1.6580524 3.6295037 -0.5647509 -4.487057 1.0864363 -0.31530994 0.033532992 5.774515 1.8294117 2.974846 -4.294532 -4.0254636 -1.743862 -7.479687 -3.6161118 0.6548431 -5.3863277 11.473453 5.554077 -4.986387 -0.7834726 -0.70842814 1.5498735 5.20018 -1.7049086 0.46659195 -3.0628734 1.9339868 0.87905633 -6.2405577 -1.594416 3.7944598 1.2671273 -5.0859494 -0.50070906 4.59684 0.83005536 -2.9215357 2.9298353 -1.7658187 1.8760501 7.776283 2.3607368 1.208709 -1.4199133 -4.288859 -1.6874343 1.5544398 -1.4325427 0.29934204 1.2505875 1.9676616 -5.042139 2.2190995 3.7266073 1.9115022 2.1147034 0.05176744 0.20238471 1.562221 3.1943758 -2.7200055 1.7463732 2.8144808 -1.1687231 3.7275805 0.91198075 -1.8315814 -3.655742 -2.1140718 0.9202131 5.5909314 -5.335727 -5.593707 -2.9220347 -4.5405674 -1.1739769 0.22820964 -5.212741 0.7904035 -0.20069492 1.1090842 2.9803019 1.7410805 -0.5186616 -0.8853416 2.9869208 2.554421 1.7285631 -2.1087031 1.172755 -0.69169104 -6.04375 -2.9579723 2.1661701 -3.5518923 -1.3106647 5.495063 2.3601153 -5.340627 0.18046027 4.7514277 3.6348784 4.8823047 -1.2574718 -4.2337213 0.09899728 4.14376 -4.107011 0.5174472 -5.7178936 -2.0773487 0.32819992 -3.7271044 1.2626085 -4.2812634 -2.2731905 -2.7467237 -1.3249202 3.8286226 3.0758383 0.33144894 -3.9198456 1.0964444 5.774234 9.053232 -4.197163 -2.6115904 -0.23733819 -4.100105 -1.0184802 -8.632981 -5.2411027 -3.9333506 2.361942 1.7486435 -1.3928405 1.5161505 -3.4636993 3.1321516 -0.35048524 1.7517084 2.2242503 5.5755844 -3.342427 4.1782746 -4.2456536 2.1155384 0.5271278 -0.74309444 4.6365905	3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate is a member of the class of piperidines that is 2-methylpiperidine in which the hydrogen attached to the nitrogen is replaced by a 3-[(3,4-dichlorobenzoyl)oxy]propyl group. It is a member of piperidines, a tertiary amino compound, a benzoate ester and a dichlorobenzene. It derives from a 3,4-dichlorobenzoic acid.
23872092	-1.7860255 4.210632 -1.1076267 -3.6985977 -0.69635755 -7.8940954 -6.7236295 3.2156794 0.698079 1.6711313 6.4822874 -8.003967 -0.961251 10.486993 5.3313456 -2.092119 6.4407964 -0.015983656 -11.222311 4.991063 -4.029601 -4.760527 -0.49986914 -6.32718 1.2950281 -1.9232404 -0.74884224 7.138638 -2.936532 -3.6777568 -0.5406982 -1.9306049 3.7385368 3.3936386 1.7913474 4.6457577 0.63058287 3.5454962 2.1013381 0.42763403 -1.5317162 1.4433879 -0.6108464 -6.9743648 1.3496113 -2.0449538 6.387216 -2.163425 0.7609745 7.2748337 6.468002 -1.0343639 2.2792785 4.858022 -1.0089927 0.20586118 -4.0497804 -5.5924125 -3.5387988 -1.2060071 -2.3567462 -2.3146384 -1.7315748 2.3249002 -1.558872 0.8342501 0.57758254 3.285965 0.207034 3.7763667 1.3975308 -0.27378488 -1.6114573 1.0295155 -2.519904 -3.699555 -7.024233 9.977713 6.9105053 7.902576 0.3893562 -5.04056 0.86754566 1.2207204 1.1950743 -0.8791358 -0.76073575 -1.7665641 8.6228075 -3.985998 -1.0457027 -4.419035 -0.57079023 0.7046838 1.8613243 0.19455966 2.102078 0.38086843 -4.5714417 0.03886707 -1.6553268 -6.0071054 -6.796964 -2.0261333 4.7805476 1.5744932 1.3387467 -5.3361244 2.366807 -0.16379873 -4.0196276 -1.2745528 -3.142754 -0.75666666 7.254699 -3.736798 1.3987511 -0.2683811 2.772697 6.8687453 4.340076 0.27876234 -5.960625 -2.9257603 6.6057167 -6.5401564 5.87212 4.7679267 -3.131683 2.3332465 4.2664766 1.919568 -7.5148883 3.9183962 9.094194 5.0570717 -1.7960057 -4.006305 4.3958273 9.142735 -3.4904273 -2.7062502 -2.1953819 4.8559003 10.213231 -6.031955 -1.4840634 2.4532053 -6.226019 0.99897736 7.921081 -2.7204256 -12.422282 2.5757995 -3.6757755 1.5393686 5.8420043 2.0842638 2.1494236 -7.62693 -3.9225712 0.19214796 -2.3288984 -4.108242 8.942268 -3.6046326 11.4518795 4.3796144 -4.627687 -2.6104498 1.2798043 3.22156 6.0351768 -1.7889026 1.1523659 -0.83122444 5.3956647 1.892468 -4.069276 1.3561373 5.0610633 -2.3273716 -7.892953 -2.1608796 3.3266754 -1.9956101 -6.020374 4.150702 0.01902124 0.92080903 5.697533 -0.74599737 0.04090917 -0.05857247 -6.034324 -1.5528982 3.47659 -0.53172684 -1.9072136 -1.5348414 -0.7072832 -6.9838295 0.84465057 4.644225 -0.97058517 0.5873307 0.551576 -1.5343854 4.895392 3.7474756 -2.928958 5.309533 0.6526276 -0.5087905 3.7959695 1.6781498 -2.5632007 4.2016997 -0.87727046 -3.476444 1.2648082 -6.543109 -5.7072773 -1.3849285 -5.7847743 -1.2861583 7.485087 -1.7557032 2.1052122 -5.5101247 3.9748335 9.255969 0.9108963 -2.2019272 -3.5364172 -0.21591872 -0.79385847 0.9636121 -0.84973735 -0.98408884 0.6774806 -5.569897 -4.5294557 0.44032937 1.303405 -2.9492936 3.904069 0.84380186 -3.938204 1.3957267 2.648751 4.4109015 3.3075335 -1.6522638 -3.3495524 -0.7999155 3.0811846 -5.4883986 2.2750916 -7.519063 -0.49692023 -5.355983 -4.371694 4.0559583 -6.398054 -0.42969784 -0.87884474 0.028756252 1.612832 4.2841015 4.2563257 -2.9188704 0.3958643 10.141294 9.747256 -1.7351408 3.509309 4.000542 1.0445366 -1.1815623 -9.2893095 -6.1424956 -5.3612 6.085727 5.0876117 -4.512123 3.4188685 -0.047206953 7.1124935 0.95573163 1.8443515 0.6198525 7.9124575 -2.1618643 2.3050153 -4.6790295 2.3604226 -1.3919706 1.9740901 5.9218082	Sydowinin A is a member of the class of xanthones that is methyl 9-oxo-9H-xanthene-1-carboxylate substituted by a hydroxy group at position 8 and a hydroxymethyl group at position 6. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, an aromatic ester and a member of phenols.
104	0.57886755 2.086595 -1.4556794 -0.945558 -1.0058167 -2.6685412 -1.6928964 1.5937713 0.55856425 1.3878772 0.04968106 -2.1418855 0.22202373 2.855814 0.89475214 -1.1169544 1.9717926 0.6642838 -2.8414872 1.8108582 -1.9985633 -3.8984005 -2.4649842 -1.9071252 -0.80246764 1.0753751 -0.08908348 3.1895366 -0.833505 -3.3055158 -0.5333038 -1.5024478 1.9384508 2.667531 1.4754285 1.9810473 0.27894354 2.0471075 -1.060965 1.9319526 -1.9197214 0.98864 3.0628326 -0.46654776 -1.4296912 -0.9795358 1.3024079 -0.68885076 -0.7745137 1.2413652 2.3742437 -0.10441247 2.499796 2.0950003 0.5115082 1.249702 -0.7376187 -0.8390979 0.13754192 -0.37828737 1.4103118 -2.1715844 -0.84912837 2.1525075 -1.3472275 -0.2650393 1.1211674 1.4509404 -0.22996093 1.1522043 0.9486861 0.49594608 -0.535848 -0.8157229 0.5075539 -1.8027054 -1.5003318 2.5577466 2.0904968 2.4246576 -0.01895307 -2.5349262 1.6565013 1.9643247 0.9781993 -1.3304791 0.16820413 -0.33960724 2.7680326 -2.0519505 -0.51251984 0.21753551 0.27450615 0.597962 -1.0304277 1.3768976 0.054109186 0.0076121837 -1.6900511 -0.9840063 -0.27764577 -3.052948 -3.5102522 -1.1986264 1.1883644 0.341588 -0.95494765 -1.3368489 0.23882863 0.9846296 -1.3291559 -0.27765408 -1.5408988 -0.79803133 1.5428858 -0.6375592 1.4319701 -0.27394432 2.135686 2.8128645 1.5086279 -0.06101807 -2.307265 -0.9193009 2.6086342 -3.3817623 3.3265715 1.8640454 -1.0289601 1.9851576 2.4310853 0.6927978 -2.8733263 0.7917748 4.6206274 1.4170526 1.1163298 0.7118414 3.4485745 2.5084925 -0.2519642 -0.32244596 -0.45139205 2.5572512 2.7313764 -2.9808712 -1.3869414 1.7014982 -2.5626733 -0.22629094 1.4365325 -1.546581 -5.17561 0.2921436 -0.5208662 -0.4194066 3.488653 1.4333482 1.6340016 -1.5307453 -2.6624055 1.0269012 -1.8263382 -2.2604284 0.37359095 -1.5796162 4.3166256 1.5421351 -2.0544317 -1.0552748 0.08466963 1.2571669 2.669591 -0.3114911 -0.49130183 -0.15011342 2.166283 2.0428867 -0.31967205 1.0823885 0.9916755 -0.3544761 -3.559254 -1.169429 1.8545061 -0.1495739 -2.7394388 1.1161331 0.6997814 0.6647595 3.1036758 1.9065882 0.8651037 -0.19214675 -1.4534615 0.66486466 2.1767783 0.01734496 0.3637084 -0.3869095 -1.7467744 -2.832046 0.8116996 3.2705655 -0.11674082 0.3696956 1.3501031 -1.7892792 1.6812518 1.4805485 1.4036244 1.3879187 0.8335036 -1.4370874 1.8510468 0.22664613 -1.466916 -1.1320709 0.45001465 -1.1129556 0.9132708 -1.2323455 -1.8639731 1.3052316 -2.3909523 -1.8727074 0.39767703 -0.3026569 -0.6131105 -0.4451832 1.105475 0.85179186 1.9865612 -1.600079 0.6036548 0.16530237 1.4549419 0.39043546 -0.7514688 -1.7685163 -0.5222529 -2.2133727 -3.0658934 0.7480297 0.59681237 -2.2503834 0.92887384 0.59693533 -1.7661266 -2.0101485 3.0986397 2.3246806 -0.92785704 0.73857373 -0.55002064 0.60099566 3.495621 -1.622743 -0.7374798 -2.5950086 -0.43090087 -2.6067357 -1.6244849 0.21848217 -2.5238028 -0.5347189 0.836019 -0.6133642 0.9857361 0.2643959 -0.17013824 0.39062798 1.1056828 3.7907803 1.7238693 -0.9628479 0.019132182 0.82671195 -1.7743945 -1.6296239 -4.3600755 -0.40150875 0.04205279 1.4034039 1.8652945 -2.6464117 -1.141971 0.4636668 3.1187174 0.20464803 2.139889 -0.2646504 3.318051 -0.74170065 -0.20131233 -3.3358014 1.9960147 -0.93240803 1.4449437 2.7756176	5-oxo-4,5-dihydro-2-furylacetic acid is the 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid. It has a role as a bacterial metabolite. It is a conjugate acid of a 5-oxo-4,5-dihydro-2-furylacetate.
52921614	-3.3782043 9.003949 5.365927 -0.33170962 1.1108854 -25.42624 2.8154418 -0.84819645 15.45432 5.366734 -0.9987724 -6.76969 -11.627401 8.014476 6.046392 -2.9716837 6.519952 -10.879989 -29.993946 13.9002495 -6.893421 -19.416313 -13.971499 -6.664462 -11.474095 3.187942 3.4263465 7.2272925 2.1638873 -7.9391375 2.6807625 -2.0154107 4.408876 11.198294 21.130716 0.6502672 -6.1973653 12.446878 3.5395896 0.4179418 -14.198508 5.0080023 -2.0797164 1.8272607 -4.177796 0.4827569 -0.7798535 8.5398855 -1.5238715 26.271612 9.003043 -3.5822322 12.423177 1.5314546 19.237255 0.38725936 -4.7269244 12.057488 -4.1310983 -2.7228746 5.840465 -9.368538 1.5947088 6.7084217 -7.7930436 -0.015222013 5.437951 5.2346077 -1.6461514 -9.944103 1.6426109 6.0703273 -12.345162 5.5136175 0.579743 -7.847579 -20.646643 14.047774 -1.6183972 2.6088707 -11.281609 -9.70909 -6.7601194 3.4897346 6.482922 -2.6379187 11.8643055 3.390593 9.778667 -4.439964 -1.5154767 -0.74163103 -0.14332536 4.555501 -1.8274856 -5.762697 11.516109 3.9037216 -0.24630652 -4.5976844 11.663539 -0.6802814 -17.413654 -0.7694576 11.684587 4.974271 -1.1210828 2.6074607 2.6469789 5.851186 -9.244237 7.4226685 5.1094303 -2.9750216 18.194342 -12.130791 -5.404693 6.521183 13.0302925 9.94379 11.788288 3.6337833 -14.743358 -4.9457946 7.6500726 -24.009033 19.745205 10.325375 -15.596883 10.634181 -0.13913915 6.0221252 -15.0780115 19.750042 26.946947 5.446705 6.905393 -4.0075974 19.731468 16.955717 -9.737084 0.2515691 4.9870863 5.374306 27.888092 -9.403196 -10.18124 20.068682 -15.832391 2.7659144 11.69046 4.7853355 -12.474125 5.085589 -0.02938126 7.554549 22.838284 12.224641 24.607897 -5.8406243 -22.872034 1.5011555 -10.823299 -1.3619893 7.4627156 -3.439642 35.13739 9.552128 -13.006109 0.07958088 10.114423 13.960609 10.627421 -3.1372552 -3.6944225 1.3371643 16.745968 15.7678795 -3.860646 -1.672817 -13.267673 2.6065028 -12.812603 0.25469366 1.8054115 -4.5890107 4.2632256 -10.624173 3.6955714 -1.6607087 9.065587 6.681091 3.1857839 8.018619 1.1015054 9.811494 2.2003355 1.8127186 2.684463 2.523518 0.6437389 -2.0770752 6.7381644 16.179682 6.3759327 -1.4854944 -2.8390384 0.4526981 -0.38497072 9.937105 3.132254 -2.8122108 -9.588507 -4.571886 -6.574162 10.725505 -3.2950535 0.46388048 6.683549 -8.169266 -2.6617262 -1.2771401 -1.2457341 12.15839 -4.9423447 -12.155212 -12.187092 3.4411745 5.717198 5.4120045 0.48984534 2.8246908 3.2684896 2.4516623 -3.3768039 1.5500904 13.874313 -0.7299574 -16.94214 -7.776946 -4.6019373 -2.4676201 -1.4848166 -2.5791008 10.932325 3.0399098 1.7972952 -9.004242 -3.2135122 -2.495034 4.3149943 4.524145 -7.9857345 7.3830314 8.565901 11.090893 0.09942214 -18.462202 -8.657502 4.5258384 -9.023317 -7.8240213 3.2131672 -1.0046694 2.3559644 -5.143487 9.414594 6.3586454 11.924395 -2.280637 0.96544415 1.3836344 1.5661482 1.1663307 18.879858 18.494146 -1.6546212 -8.551451 9.303061 8.265414 0.86419076 -3.8250422 2.7315693 -0.18639527 12.355228 -11.248758 -7.202732 -5.327053 15.041203 4.737291 6.119921 -7.7113976 22.25008 -1.7690585 5.572569 -18.60182 -2.865808 -4.6104383 10.4208355 5.3474236	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-Manp is an amino trisaccharide that consists of a galactopyranose residue attached by a beta-(1->4)-linkage to an N-acetylglucosamine residue, that is in turn attached to a mannopyranose by a (1->6)-linkage.
70346	-2.9706938 2.6793976 -3.8004773 0.47474393 -1.8520879 -2.939326 -0.46055508 4.0831027 3.4298916 -2.3357396 1.2504262 -6.338618 -0.05471906 10.667277 -1.0371028 -2.8835976 3.3116992 1.7920735 -6.974605 3.338564 -3.9924994 -0.47682264 -1.6901516 -1.2770842 -2.402428 -3.1553216 0.846035 2.8686178 -1.2663604 -3.011499 -0.20545119 -1.728453 3.6467474 4.722196 3.3832223 3.651256 2.5174198 -1.3790522 -0.95301497 -0.5134054 3.2830958 1.4041443 -2.096877 -3.467747 -3.7791235 1.5093141 3.6293724 -0.27992302 3.1099102 -1.6349179 3.355664 -1.6046851 -0.46808094 3.0890565 -2.870811 -3.3602872 0.34499246 -5.1896167 -5.088849 -2.432684 -0.44827953 2.143792 0.6422709 1.030855 -2.9190402 1.4050722 -0.5212021 5.954341 -0.63485146 0.846162 0.82235086 -0.5010986 -2.480857 -1.8847384 -1.1109494 -2.3127258 -2.3937182 3.3826363 5.440903 5.388779 -0.3381799 -4.357495 0.43508387 4.1608725 -2.136966 -0.16961956 2.651002 0.9236761 3.3923573 -5.059132 -3.0457616 -0.9824729 2.2875018 -0.07288453 -2.496165 4.6660776 0.29769772 -0.63374305 -1.517925 1.0660982 -1.9394305 -1.7925656 -5.38267 0.64322793 2.8214371 -0.61796415 4.1256623 -0.25942454 -3.2914438 2.9436123 -1.6109127 -2.298663 -1.7356131 -3.2669086 5.519972 -2.0209126 2.05807 0.06847745 3.4198396 3.977826 1.5765345 -1.4892588 -5.854009 -0.71426594 2.8175964 -1.5415647 6.677745 2.6716735 0.67826796 4.281307 4.4763083 0.28305283 -6.8125515 2.3351352 8.82723 0.16559607 3.5257347 0.15177628 3.488874 7.3680573 0.91208655 -3.0610337 1.0160464 4.8210907 6.3146214 1.4108695 -2.0321302 4.6943207 -2.491492 -1.9389822 3.8828902 -0.13744286 -12.545179 -0.2720264 -1.9518263 -3.5324202 4.357684 1.1347166 1.2135088 -4.598 -1.481065 1.6980474 -8.341205 -2.1438622 2.346795 -7.1538515 6.8425484 2.7939086 -3.2364175 -2.846827 -1.2319055 0.47678465 5.947905 -1.943459 1.9993259 -1.979351 2.256757 2.2422247 0.291283 3.1161137 3.4145832 -2.0333781 -1.0208895 -1.2121387 4.1626 -5.773444 -2.7029521 4.3148766 1.0540638 -1.1094143 7.2405944 1.3156419 0.6413553 -2.355904 -1.816026 1.6983957 0.3125838 -3.4155698 -2.2831388 0.5478276 3.2619488 -4.547193 0.9241595 0.49361223 0.8125948 4.9756308 2.968522 -4.2712646 4.7728643 0.8523106 1.9652314 3.9317255 2.1177716 5.8998523 3.298116 1.784815 1.4462581 2.9512322 -4.625211 -0.60836744 0.4581132 -8.4197855 -3.0775585 -2.7857385 -4.1104345 -1.4312971 2.1313958 -5.268649 -0.3542921 -4.643759 -0.50982684 2.6621644 -0.35645574 0.06199098 -0.8130041 -1.5676212 0.80333596 -0.27932373 2.2648113 0.71390235 1.0161445 -7.509926 -4.8893256 -0.92373776 1.7881982 -0.8125394 3.6032357 1.2896006 -1.5716155 1.009918 5.580252 2.3521442 2.4245133 1.5188488 -3.9988625 0.7256891 2.626833 -3.3640382 1.2486038 -2.664104 0.67287815 -3.5348778 -6.1304574 2.7386487 -4.8921947 1.558229 -0.3916741 1.5738677 1.3636849 1.0849198 4.419782 -1.8362566 -0.27654377 4.3932805 4.0205517 -0.41293764 2.7104614 1.4005847 -1.6433008 -4.0690584 -4.890691 -0.5524864 -4.319338 3.3060668 2.2444472 -1.4330187 -1.7825084 1.236459 2.0473876 -0.39964664 0.35290068 -1.438053 6.861555 -4.3358088 0.015668426 -2.7617447 -1.0949311 1.9569176 1.3028929 0.38447738	1,3-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trionesubstituted by methyl groups at N-1 and N-3. It has a role as a metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,3-dimethylurate anion.
442138	0.88138664 6.6051426 -4.8606997 -1.1837453 -7.947294 -7.012461 -5.914153 -1.4054167 6.010783 10.112129 5.388552 -6.3337746 -3.0528412 17.497732 2.7931514 0.71380293 14.25756 -3.26643 -17.901407 6.78264 -4.980036 -17.18299 -11.184099 0.082312 -9.890807 3.500346 0.93351054 16.451464 1.2375599 -8.363829 5.1146317 -1.9278816 -1.232729 8.310381 14.422548 -0.38602474 -1.9869221 7.5661893 -9.0474615 -2.5627239 -7.713064 6.8702254 10.83513 -7.276503 0.41361868 -9.623605 2.382065 -1.7254757 -0.056626454 9.830425 9.525463 -8.939546 8.272358 -0.55521804 5.7457376 8.310481 -4.8048935 6.860183 -2.7764373 2.3223045 6.201006 -6.5966268 -6.054827 16.657116 -4.394214 -3.412849 6.8205957 10.857894 3.7682567 -5.6521397 -7.9087577 1.5564219 -10.333072 -1.4278702 6.2404275 -6.0023055 -6.546035 16.022991 6.8236485 9.968831 -3.316298 -0.99762535 3.632487 8.505602 1.8498484 -8.192458 7.458995 -6.6841645 15.567028 -7.6909375 1.7519846 1.3344426 -2.6699495 1.1108322 -7.3302903 6.6527376 1.9476439 7.243934 -1.5201 -4.325076 3.3952787 -14.8663645 -13.059874 2.4797752 12.129777 6.004686 -2.4030955 -11.132502 -6.502401 5.887813 -7.770712 3.743134 1.7370377 -5.455024 13.820442 -8.727315 1.0056963 0.14882311 6.977193 8.532433 2.9135218 3.772716 -6.8250475 -4.4244766 11.497049 -17.95114 15.472672 1.5325484 -5.711719 12.386938 5.6483955 2.4734583 -14.31624 5.708192 18.446695 6.357053 7.883001 2.9424484 11.335481 14.648862 -5.819734 -0.79793555 -4.739532 2.7498033 3.9703043 -6.6642756 -6.453206 7.023825 -10.297074 -2.74745 -1.654069 -1.8402195 -16.684746 5.296221 4.1847563 -4.4959702 12.275531 3.7519236 6.4874578 -10.102475 -9.408664 3.7364922 -6.5478115 -3.9385486 -6.9115267 -0.27121335 16.946465 7.7732897 -11.630027 -6.544291 2.1589026 9.047743 5.708879 1.889375 -7.2379484 -5.948758 1.5148928 10.721069 -1.0379385 6.4063506 -6.3911047 5.5043874 -12.606581 -3.7747796 3.501969 -5.896242 -5.27489 4.060463 4.3090696 -0.26564333 6.238848 5.4997063 3.1589532 -2.0786703 5.2835584 -1.2703352 8.640698 -1.8299761 2.5446944 6.9946146 2.6574326 -3.2152417 5.1155987 14.0637865 5.0781884 5.6289935 4.8409033 -2.553071 4.3310356 6.602253 3.3950434 -0.93455213 -1.9711211 -9.904486 0.6563623 4.561976 3.5803933 0.33013004 -0.91870683 -0.4591751 2.149309 -12.0668125 -5.145256 3.1090674 -2.6632087 -10.957327 -2.4849176 0.11530666 2.1475623 2.0641563 3.5149264 2.3793595 7.1548357 -2.1534333 0.21973984 0.9974247 1.9516 0.18180981 -3.2098162 -9.910687 -6.897556 -3.7322872 -8.874328 3.361089 -2.191637 -4.340974 -0.8339707 3.9719207 -3.610693 -10.970468 6.0289493 2.298158 -4.8383536 6.9202375 0.5135014 8.717852 6.2688394 -6.9952526 0.8156991 4.0523477 -10.086032 -0.44217885 -6.7386255 -1.755005 -8.723484 -2.2315893 3.0391455 -2.4003718 4.317804 0.9188462 0.92586744 -6.7586484 -3.4607484 7.3511634 8.2997875 -3.2709315 -0.35389763 3.607947 -0.45984668 -4.685736 -17.080814 -5.853632 -2.2923362 8.304839 2.9353716 -10.55728 -13.3162565 -1.2294567 14.2008915 5.6225305 -0.7227657 -6.1523976 19.43452 1.2890408 -5.493742 -17.863474 5.0043774 -5.256466 0.31279448 10.984186	Absinthin is a dimeric sesquiterpene lactone that is produced by the plant Artemisia absinthium (Wormwood). The bitter tasting constituent of Absinthe. It has a role as a plant metabolite and an anti-inflammatory agent. It is a sesquiterpene lactone, a triterpenoid and an organic heteroheptacyclic compound.
53321658	-1.8239168 3.100114 -0.8233609 -0.06852907 -1.893533 -7.701895 0.6574246 0.36136872 4.272081 1.4552817 -1.1037133 -2.49145 -2.7997918 2.4751081 0.46390888 -0.30463582 2.590667 -1.7242297 -8.040329 3.656782 -2.2091088 -5.8035545 -2.7472844 -2.2741103 -2.6973295 1.0636015 1.2719882 2.8029315 0.19383043 -1.5327878 0.5233543 -0.9943005 2.668872 4.371692 5.496154 1.770138 -0.93890345 2.0026097 0.7814683 1.4158406 -4.060902 2.3433506 -0.14722487 -0.43420285 -1.4227206 -0.9971296 0.45436043 1.4986868 -1.2127446 6.493785 2.9635725 -0.30348042 3.3246567 1.0834208 4.141767 1.2452271 -2.2358541 2.2199192 -0.57728183 -0.35257947 1.8414382 -2.6268387 -0.19983315 1.9935501 -3.3253238 0.71938276 2.7978587 3.8192677 0.093577445 -1.9748192 0.5197579 1.690653 -3.4039059 0.45142925 0.4541043 -3.5561333 -5.5295362 5.0513043 0.9248317 2.2521775 -2.0725455 -3.8849032 -0.49279147 1.50133 1.9355412 -1.8172767 1.8718028 0.63426214 3.0322425 -1.6410812 -0.24430487 -0.79087245 -1.0870383 2.1356928 -1.2769828 -0.95605046 2.9795115 1.8318244 -0.60886955 -2.3644788 2.3282132 -1.8246728 -5.5406427 -0.27339178 3.8317933 1.0608209 -1.235139 0.26225084 -0.1744289 0.70901334 -2.9866965 0.8269133 0.9135583 -1.52717 4.7710843 -3.7236266 -0.5698547 2.2457116 3.656349 3.486501 2.9041 -0.10334594 -4.318806 -3.1431866 2.308181 -5.496551 6.366121 3.3129027 -4.891224 3.2051976 0.89712 2.1312602 -4.185188 4.074583 8.955191 2.0748496 2.7209432 -0.40732518 6.088356 5.05451 -1.6951002 -0.47711664 0.65811545 1.8493263 7.3580394 -3.3254466 -3.0926878 4.559872 -3.9960237 0.08699562 3.8577042 -0.16119605 -4.9954414 1.2965505 0.42659408 1.0542983 7.911742 1.2617207 5.0796833 -2.819262 -6.6457267 0.9566204 -2.5042138 -0.56305826 1.3085121 -1.7769748 11.23616 3.2789097 -4.846873 -2.3284187 2.2148051 3.852613 4.115272 -0.23604499 -1.3815701 -0.37370777 4.0283585 4.4891047 -1.0710443 1.439106 -2.6801906 -0.43412322 -5.6959186 -0.40818372 0.4411666 -1.4658045 1.096581 -1.8805572 1.4229689 -0.7903663 3.0005622 1.9078381 2.1532335 2.2807782 -0.4857569 2.2741234 2.579937 0.5713146 0.30033177 0.39904657 -1.1971068 -1.4586532 1.6710595 5.76906 0.48859504 0.8868262 0.5435921 -0.10199826 1.5081096 2.8373492 1.6363605 0.12420025 -1.2277795 -1.5001646 -0.035861015 2.5373695 -1.5390778 -0.5104573 1.6465571 -1.9940691 -0.6119103 -2.656423 -2.362816 3.5565515 -1.387668 -3.8391526 -2.3819757 1.244582 0.71050656 -0.09219433 1.2255092 1.678762 1.3025606 1.3369899 -1.3727605 0.17540081 2.9467022 -0.124276176 -3.1544952 -1.9604837 -2.7962139 -2.5583568 -3.233848 0.75263286 2.4302793 -0.63507205 0.73201144 -1.0555218 -1.9074655 -2.415755 3.5440354 1.8729478 -3.1608505 3.2823925 1.5010848 3.128459 1.9743919 -4.9268293 -1.3953289 1.5445931 -2.7712386 -2.2109134 0.0420317 0.65413785 -1.4390996 -0.8370686 3.029544 0.7178258 2.7483783 0.41037387 0.69677967 -0.14189735 0.81523407 1.9143505 4.679948 4.1212435 -0.33012268 -1.2186273 1.2441688 1.8113133 -2.6548064 -1.1246489 1.2690085 1.1849126 3.4923022 -3.6016908 -2.715689 -1.0682067 4.740978 1.8322088 1.6997359 -3.9918869 6.439307 -0.8904612 -0.19487302 -6.4307737 0.979317 -3.2057462 2.8409376 2.2777863	D-galactaro-1,5-lactone is an aldarolactone formed via intramolecular cyclocondensation of galactaric acid. It has a role as a bacterial xenobiotic metabolite. It is an aldarolactone and a carbohydrate acid. It derives from a galactaric acid. It is a conjugate acid of a D-galactaro-1,5-lactone(1-).
42948	-6.1770525 -5.0621614 -4.083404 -1.8829118 -1.016348 -4.3510303 -1.574405 7.6925282 -0.84825796 0.71192384 -2.5099566 -6.8901114 -1.027453 11.018879 5.8827047 2.148258 5.3391743 -0.87451553 -13.797033 0.800005 -9.172226 -0.34501466 0.64138675 -7.347008 0.8864194 0.21283384 -7.0623293 8.83129 1.7860955 0.6331861 -0.8473287 -1.0308369 7.1296225 2.2487228 1.4870263 1.0694801 -2.9588745 1.4577425 1.8174331 -4.8229933 0.45331156 -6.209165 -7.5021815 -9.404562 2.1036508 -1.7429824 8.262959 -2.6454697 1.6434191 5.667972 4.4223332 -4.8053703 5.2525144 11.058815 -1.5046191 0.059986837 -7.2570095 -4.299778 -2.916146 -2.3698332 -4.126795 3.549977 -0.53912836 -4.930226 0.89567065 1.2672589 1.63076 -4.4199567 -3.0209394 9.170789 4.049493 0.19319272 -0.3785653 0.90598696 -2.8366656 -3.5983205 -0.28932178 2.6519382 16.734493 2.3902242 1.9849443 -3.6332216 -2.4521658 -0.5757636 0.55753934 -4.1819453 2.265939 -0.55741346 8.195946 -2.201693 3.1015542 -6.2147946 -2.028486 -6.1501727 -0.126522 4.278131 -1.2295576 -3.2044055 0.832134 2.530817 0.9736784 -2.3558552 -7.381126 -4.47783 3.3856294 1.737836 1.573163 -0.5990479 2.6285694 2.6090438 -5.8238554 -2.0746672 -2.5775867 -0.31403494 7.48098 -1.2623857 1.343523 -1.5373584 9.465049 5.732187 3.8237026 -3.3592014 -8.659911 -2.488657 6.3812566 -6.5905876 4.4273906 3.8713355 -3.7861102 6.395179 2.4780846 -6.8955555 -12.081945 0.61237675 9.930573 8.295605 2.0356195 -7.627185 5.6004105 6.599279 -7.262951 -1.7332786 -1.0301089 5.370361 7.9765296 -2.9779825 -2.422504 5.3195286 -8.755648 0.030923706 4.4540424 -6.2806554 -17.431417 -0.4785713 0.6534298 -0.6094371 7.247006 -1.4284298 -5.722388 0.15297619 3.3772736 -2.768374 -6.14249 -0.9633069 3.9395375 -3.2080321 3.372282 1.7840143 0.28572536 -2.3446438 1.9144225 2.018094 9.800996 -10.258703 8.581816 -5.6100388 1.6170136 -0.95248014 -3.4906068 4.619776 5.0054617 0.44057903 -0.5487767 -5.3494034 6.5932946 -2.9231248 -6.568073 4.103197 -0.7934275 0.31267163 6.0287304 -3.9132485 0.5147098 2.004508 -11.201734 -1.4494559 1.7169263 -5.3971434 -1.6466603 -1.0000551 3.7334943 -9.149068 9.705688 -0.049482115 1.1862756 -1.8736665 -5.8762293 -4.507 0.7993971 2.1134968 -10.8392315 11.361736 0.44966707 4.243756 8.874716 -1.9602617 -0.027391598 2.1278212 0.42299235 -0.7910617 6.439086 -11.015032 -2.9817019 1.6710844 -4.313262 -0.87729466 7.11998 -9.063653 7.190664 -9.377236 5.9487567 5.250873 5.6701345 2.8401742 -1.369046 -2.847561 -1.8724741 1.5618472 2.541391 2.377549 4.7390485 -12.576895 -3.0195446 4.588402 1.9835573 -1.1137779 5.9333973 1.1598603 -4.099154 3.919418 2.1701336 6.1727004 11.115888 1.9450217 -4.039961 1.4044819 2.4979873 -12.495362 6.461815 -5.6298327 -0.8051273 -0.084306955 -2.1523209 -0.44227433 -12.180189 0.01905512 -2.6997063 1.8973811 1.8814354 2.7817578 5.790764 -6.835903 1.8514802 18.388601 14.909149 -6.0911202 3.7036517 5.5658827 -4.822329 -4.4844947 -10.59811 -11.788997 -14.109555 0.22536322 3.8594065 -8.421583 0.98607117 -5.7047925 4.3175435 -0.5128372 -0.22027005 1.193609 9.823796 -10.05807 4.9626756 -4.724102 4.5248165 3.397585 5.886036 0.37543812	2,2',4,4',5,5'-hexabromobiphenyl is a polybromobiphenyl that is biphenyl in which the hydrogens at positions 2, 2', 4, 4', 5, and 5' have been replace by bromines. It has a role as a flame retardant.
5497163	8.055116 13.340253 6.128044 -18.725113 2.0279086 -11.595995 -10.2429695 13.555162 -14.927231 11.52171 17.37828 -17.4906 7.591027 -7.761202 -3.5702665 -11.127566 1.7987788 18.01272 -24.05143 -2.3691888 -9.658057 -5.633724 2.9486654 -31.565361 -7.7214174 17.33275 1.5718633 25.336815 -15.946901 -15.070605 2.337903 -13.603333 -4.8588643 14.146877 21.676062 15.003278 -10.913796 33.807636 -4.262725 17.754871 -3.4059935 -22.664845 -2.7188592 -8.3761215 -25.67218 1.516784 -6.152667 9.520838 -3.8439138 15.3220005 19.499662 11.093314 16.508064 14.647411 10.985428 -19.431479 2.1106 -3.361519 1.0509939 -8.568655 -4.232794 -27.06901 -0.09373229 33.180935 14.663936 2.836625 0.05817406 -4.350378 13.765781 -8.113583 1.4453067 -4.203044 -13.470794 14.367822 -6.0353413 2.9647665 -5.5626082 18.028044 6.7267904 4.9010396 -16.802929 -2.1642463 2.0739298 20.15657 5.3447466 -0.15643042 6.7427406 8.149037 32.06076 -19.345247 7.63313 15.494807 18.1356 -3.7234557 -0.0663196 -4.0621276 5.3576875 -0.84657556 15.199808 17.01336 13.158892 10.162071 -13.316865 -2.2146049 -24.720392 13.918964 4.2814775 0.39519364 10.024801 23.395151 -11.235321 12.462936 -24.657164 -5.6721787 0.13065408 1.6225107 -8.526796 11.817651 16.617655 24.070124 31.865545 7.146432 -9.286899 -1.556578 13.567811 -43.23132 19.932756 30.876543 1.3490618 20.971767 30.235476 -19.526964 -10.217393 11.0382395 19.905336 -7.458194 10.050911 7.954132 33.93537 3.396256 -16.974321 2.784693 0.7564472 11.564756 27.011702 -41.680813 -12.144689 27.24291 -23.446922 2.0322492 4.987273 -0.53532565 -20.035124 7.300482 -12.061173 9.068531 13.008757 27.163843 40.715477 -4.5558743 -30.130096 8.310069 -13.008637 -19.24108 20.628212 2.5268373 13.594734 26.39067 -14.185236 19.979088 11.8175535 22.230434 -4.6816545 5.441774 -6.248933 -0.68417835 35.059204 12.11936 -30.647976 -29.937298 3.7384439 4.6113353 -12.142391 3.6507277 18.712255 12.148393 -6.771516 1.8620789 13.176417 22.344015 3.9784842 35.00873 -4.9282026 -2.582448 1.0542021 4.072761 7.22008 18.02579 13.919441 6.3088236 -16.557901 -0.6361526 8.671692 7.749763 5.182616 -18.58892 2.6949372 -0.702807 1.8523452 1.6837916 -13.515221 -0.12508221 15.488575 -26.165403 2.8555915 -5.044286 -13.87996 -8.675984 24.828772 -8.905254 -9.275618 20.113205 -16.20997 13.695887 -48.473804 8.900897 -14.714179 0.9102201 -16.567614 17.593578 5.240996 5.757285 -12.214825 -15.165464 4.0057087 2.9541564 31.782404 -2.2452824 -13.915935 -2.3595605 -4.1510253 -6.161187 8.630364 -6.750125 5.663981 9.748954 4.8882933 -4.6274233 -10.661518 24.560345 17.45558 -3.1986568 -3.832199 3.2515078 6.292938 -9.442887 19.344263 -18.66858 -17.918938 -11.799769 6.7424645 -15.550825 -3.4823952 -11.877059 14.850527 0.7243861 2.6872706 -15.169737 20.185478 -9.135008 -14.238177 -10.344349 4.0560317 7.5297546 0.87420076 32.65998 -10.170205 -9.647579 20.381756 -11.691188 -15.488006 2.0365856 -9.329717 -5.0935636 22.354721 15.040358 5.187346 -8.60769 17.624573 17.266954 21.077536 7.305453 16.18855 -1.0341573 12.057777 -14.97305 14.83431 -0.25220555 8.310401 12.531086	Triolein is a triglyceride formed by esterification of the three hydroxy groups of glycerol with oleic acid. Triolein is one of the two components of Lorenzo's oil. It has a role as a plant metabolite and a Caenorhabditis elegans metabolite. It derives from an oleic acid.
122198254	4.994806 9.00167 1.5245655 -6.1633945 -2.6636033 -7.8128176 -6.045207 2.0178819 -10.556849 8.56814 13.654472 -7.5077624 5.7871237 4.043861 3.115538 -4.5264316 6.4245176 6.4416375 -14.260966 4.4046855 -2.2237632 -3.0101297 -0.4183122 -10.500122 -6.479677 6.249036 4.2731586 14.849846 -6.590199 -6.9667826 -1.7572892 -5.456022 -4.1327615 5.738673 14.65103 8.985768 -0.18381308 8.825906 0.06359409 6.209059 2.1033597 -8.718256 -1.3307067 -1.2027838 -9.312709 3.5154986 -0.42617142 1.3936212 -3.278313 3.0689642 8.190942 6.558356 6.949971 6.5909853 1.9324979 -5.432248 -2.6530209 1.5036528 1.8530108 -5.8013916 0.87764835 -10.114877 -1.6419625 12.502114 2.805684 0.00066512823 2.643903 0.2670759 6.3534126 -11.536256 6.6568274 -1.1453451 -6.2799983 2.0356996 -1.0620027 3.1678364 -6.094397 9.735649 4.11509 4.0325685 -4.4754596 0.17813843 2.605825 12.432691 2.1803324 -1.7721356 -3.289148 -0.52928317 11.160994 -8.030214 3.3713815 3.3315759 9.163752 -2.6322007 -2.447028 0.20331669 -0.9990903 0.31744516 1.1272542 3.264069 4.547783 0.8307764 -6.745217 -2.4690235 -7.3640494 7.020254 -2.3774822 1.0554826 5.346044 8.2945385 -6.523345 0.28683674 -13.023465 -6.0551357 -1.9307743 2.490326 -8.600771 8.01907 6.5777535 10.789077 14.994612 0.44852346 4.1844115 1.5726438 9.927047 -20.837297 10.0881605 14.005921 -6.3672037 10.655886 10.627293 -7.473148 -4.7353907 2.3099794 8.87699 -6.4130845 2.6372046 0.9531661 13.480041 4.7725816 -3.7914155 0.7629874 4.6616006 5.8784347 9.979353 -16.555967 -5.039365 9.546899 -7.975504 -1.5199261 -1.6303058 -2.572465 -11.200562 3.0621367 -1.1268519 1.5731379 -0.7329181 10.343464 15.9297085 -2.83268 -12.486284 7.847641 -0.30222994 -5.9198675 9.418489 0.84983504 3.629414 11.425124 -3.7769735 5.920476 0.026654102 9.757468 -1.5320235 4.1363263 -1.9318808 3.698166 14.927128 3.93726 -7.4341216 -5.662691 2.0341249 2.4066212 -7.6256146 -0.777266 8.0076 4.031368 -6.1357408 -2.5401459 4.842809 7.4792233 3.7366598 12.707333 2.3536696 -4.035836 3.7449763 7.7335715 8.644598 4.0710316 7.585799 2.236677 0.19456342 2.652677 2.5891876 -0.57037556 4.8059716 -5.097721 1.048786 -6.54769 4.3867784 -3.3709693 -3.1463156 3.6377685 7.4233885 -10.72952 5.2501974 -4.637011 0.83741164 -7.96507 7.403167 -4.571269 -3.735922 10.908731 -5.8531303 5.0210733 -16.905853 5.009511 -9.448451 -0.01849699 -4.6966558 6.6404405 6.5157514 2.3087668 -0.08137125 -5.77697 3.593497 -1.3914938 9.95226 -4.605795 -9.569337 -9.241157 -3.589829 -1.6864178 1.4776869 -3.743856 -0.21211872 5.7835417 -3.1705718 -0.7430953 -5.014059 11.840588 9.831603 2.4297547 -1.4111292 2.4314325 4.471645 -6.1925635 11.245889 -1.8737372 -10.105474 -5.538232 5.598049 -6.703486 -4.0904675 -4.1918316 2.7853942 3.4028168 10.072014 -4.0261717 9.193059 -3.4463694 -6.2880816 -1.9943403 0.42007148 3.0295165 -1.2600284 14.011823 -0.92843467 2.7411554 7.462028 -6.0221796 -8.826679 7.6894016 -4.5658174 2.1057615 8.614636 7.937697 0.9053598 -4.2452645 9.06238 7.906314 5.9840207 1.8662483 5.546707 -1.7110381 3.2200372 -0.9751911 1.8725741 2.303376 3.2139757 2.2394242	(4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid is a docosanoid that is (4Z,7Z,10Z,12E,16Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 14. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoate.
91845301	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824719 -6.486122 -11.610266 6.0927653 6.2101192 -3.7564156 6.811029 -12.336334 -29.572002 14.314035 -7.3989763 -20.366785 -15.047812 -6.9445653 -10.333954 2.3519666 4.6397567 8.083134 1.7963483 -8.537881 3.5201423 -3.1664488 4.0995336 11.654039 20.687265 1.2367092 -7.1271267 13.269583 4.091503 0.8342877 -13.337427 6.024906 -2.0362947 1.4981009 -4.4986415 -0.004717365 -1.0769062 9.974668 -1.8856939 27.35718 9.783368 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.751749 13.490626 -4.5840907 -3.7552876 6.670477 -9.294312 2.6850896 6.658256 -8.997618 0.89066756 6.9024305 4.955562 -0.9974687 -9.1459675 1.5526876 6.1811037 -14.957155 4.7476964 -0.79038644 -8.881933 -22.732826 13.487685 -0.31028906 2.82367 -13.293353 -9.887864 -8.037346 4.248758 7.9410944 -3.8129115 11.709257 3.6441555 11.226466 -3.7008882 -1.9309232 0.49266806 -0.3122953 6.4427857 -2.9663703 -5.651946 11.8098545 3.638749 -0.53201485 -4.781621 12.958441 -0.95787597 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159353 3.939273 -2.3972685 18.635489 -12.817227 -5.1573186 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289059 -4.9064927 9.729334 -24.354025 21.824532 11.183571 -15.604641 11.257681 0.54571223 7.1940475 -17.730225 22.747013 26.900904 5.0258827 5.823395 -4.6629076 22.806746 17.912113 -10.264705 -0.6671397 4.7250714 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686739 2.357654 10.4593525 5.33724 -13.343934 6.094295 1.1107395 6.141402 24.185478 13.328827 26.62755 -5.800734 -24.88982 0.7342708 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.674989 -15.675987 0.2712825 10.221562 14.771436 11.504003 -2.3691034 -4.4036617 -0.15077205 18.951862 18.426796 -4.70821 -3.5937338 -13.192572 2.7359288 -12.779518 1.0429626 1.383408 -4.3403487 3.0244102 -10.050365 5.0189414 -0.65269923 9.544186 6.772223 3.7284 8.288073 0.8703672 9.529584 3.0175486 1.7790236 3.1550965 3.2426012 0.3147775 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.606561 0.89843655 -0.24386126 10.032388 2.6191208 -3.2796803 -8.916223 -4.641253 -6.2198734 11.32622 -3.8611224 -0.17291829 6.806307 -7.0902934 -2.4803095 0.62697023 -2.4734063 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40473992 -4.2765675 10.449598 2.8601084 2.405508 -8.785033 -4.2295365 -2.2563267 5.1177063 4.6394486 -8.071118 7.3378763 7.558364 10.061699 0.7078283 -18.551647 -7.8686614 4.46424 -8.240436 -9.28871 2.9734 -2.1146424 2.4004793 -5.0265994 9.004823 8.400123 14.218525 -3.7329233 1.51759 0.63512284 2.4410276 2.2608433 19.47732 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350577 -2.4357896 3.9907255 0.69037354 13.142958 -12.096896 -7.104081 -4.1059217 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556313 5.5166593	Alpha-D-Manp-(1->4)-alpha-D-GlcpNAc-(1->4)-alpha-D-GlcNAc is an amino trisaccharide consisting of an alpha-D-mannopyranosyl residue and two 2-acetamido-alpha-D-glucopyranosyl residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
13883	-0.66084737 3.6518068 -1.4498181 -2.2665427 0.54805267 -3.0874577 -4.6475916 1.9781905 -1.9702381 1.9800134 3.430102 -2.637267 1.095666 4.27351 3.4633458 -1.8630576 1.3310117 0.71626025 -5.586542 2.6172917 -2.561151 -1.135372 -0.9627818 -3.0171702 -0.8368851 -0.7125737 -1.3933928 2.891022 -0.9782997 -2.8486917 -0.6730958 1.0555891 2.005615 2.05208 0.9313727 2.0415592 1.6244477 0.9424605 1.0603453 -1.5956694 -1.4276295 1.2346479 1.062938 -1.7126423 -0.6838093 -1.5978462 5.356361 -3.000658 -0.73896843 1.749524 4.077132 -0.11444643 2.112829 1.8073393 -1.0766876 0.69104654 -2.5292041 -3.0153954 -3.0771475 0.14702141 -0.7060386 -1.4032665 -0.25656313 1.5903986 -1.419489 0.5867568 -0.8781423 0.09598256 -1.867355 2.9798987 -0.01867041 0.9761938 -1.440676 -0.0609753 -1.6941395 -0.78897345 -3.416323 4.286493 3.4508815 4.086546 0.9985823 -1.7390105 2.166989 0.55763113 -1.4009122 -0.11116477 1.4219216 -1.5503676 4.62614 -2.0907156 -1.9048516 -4.7376494 -0.14253363 0.021266632 0.6765881 0.429816 -0.07578789 -0.47149926 -2.8008897 0.08805313 -1.2361445 -2.9805675 -2.727073 -1.9178835 3.411273 0.7159998 0.31962714 -1.8481407 0.6173739 -0.057082266 -1.3628579 -1.7531385 -2.63086 -1.8212492 3.917632 -2.6802075 1.3582281 0.3138129 1.4883255 3.8352866 1.3457909 -0.7380568 -4.013756 -0.82451665 5.216195 -3.6270337 3.224689 2.717307 -0.23347321 0.7052303 2.234148 0.5223129 -4.5614552 0.9866734 5.260269 2.3054037 -1.3402565 -4.034135 1.2412745 3.6750064 -1.2648189 0.008304656 -0.14643042 3.1504397 5.5343165 -3.6835918 -1.4441125 1.2978735 -4.560195 0.7737236 6.153229 -2.8278584 -6.7805014 1.5198426 -1.7246054 -0.47245222 1.9960195 0.64624786 -0.32720238 -5.581484 -0.121928714 -0.44884413 -2.7977846 -0.4666989 3.2985446 -2.1937637 7.2181273 2.1128156 -0.40632987 -1.7532438 -0.45929185 -2.3526363 4.50885 -0.52480733 2.350339 -1.6088725 2.4701593 -0.5585878 -2.4029784 2.0294194 3.5883212 -1.3785776 -3.306209 -1.6837095 2.2119663 0.20563483 -3.622391 2.4335012 -1.54612 -0.32055748 5.0815268 -1.4691287 -0.62478226 -1.4636599 -3.0671437 -1.6034653 1.6303027 -0.93317896 -0.04911928 -0.88171273 1.6593236 -5.7491064 0.97393167 2.3548908 -0.16514137 0.88139784 0.09582049 -1.6686641 4.1235805 1.6151819 -0.22552007 5.3475676 2.2398422 2.4860344 3.373273 1.9725773 -0.73625606 3.3712902 -1.0192292 -1.5022066 1.7090704 -7.410794 -2.92385 -1.9262457 -4.634038 -0.10585821 5.3029666 -2.902689 1.7416313 -2.763739 0.89654416 5.147641 2.4111366 -1.3657491 -1.4219127 0.52092546 -2.1689649 1.2260401 1.79507 -1.1864178 0.457341 -4.5630856 -3.8493652 0.39988714 -0.09054415 -1.6773541 2.9877694 -0.2116474 -2.3974366 0.61249703 1.3234415 3.384943 3.2702947 -1.0732651 -1.965096 0.36048865 1.9536445 -3.6020374 0.0024319962 -4.3929405 -0.9261793 -1.6957603 -4.1158667 3.3016276 -3.9115314 -1.2004161 -1.8886094 1.1118693 0.6434741 3.7343643 0.5040834 -0.1679652 1.349921 5.048068 6.680699 -2.991517 2.8610818 2.286791 0.10912405 -0.64940906 -3.2935877 -4.220012 -1.7858913 4.7764816 2.5922806 -2.476524 2.0293357 -0.7580777 2.8909018 -0.25795698 1.1027361 1.1680158 3.2003925 -0.9417337 1.9847023 -2.3549201 1.8270557 0.73107713 0.24956968 1.8047312	Fenadiazole is a biaryl that is phenol which is substituted at position 2 by a 1,3,4-oxadiazol-2-yl group. Formerly used as a hypnotic drug. It has a role as a sedative. It is a member of 1,3,4-oxadiazoles, a member of phenols and a biaryl.
11787533	6.33281 9.725803 4.4813795 -12.336791 7.7807097 -10.754266 -4.745805 11.469071 -8.537436 6.3575163 13.6449375 -15.297215 2.9953392 -2.4158564 -2.7866535 -9.503556 -3.858012 10.533047 -20.997864 -0.21096158 -10.638791 -9.056587 -0.32132095 -21.846601 -8.009254 14.410188 -1.0764762 17.76306 -11.950713 -12.981548 0.9640893 -10.430086 -3.368827 10.390637 14.06036 11.643658 -9.095437 29.633652 -3.1325116 12.95563 -7.1367154 -14.932372 -3.5849326 -7.303815 -21.314434 0.48544645 -1.2601436 4.477374 -0.8735902 9.100974 16.690357 4.5085382 12.567526 8.104523 12.6787195 -15.200838 3.1828978 -3.887467 -2.390393 -7.560618 -2.7973833 -20.910044 4.1892023 23.370716 10.283447 2.9740007 0.039564937 -4.228289 9.659895 -4.425976 -1.5249013 -1.1050365 -10.939784 12.937487 -2.9740386 2.5024047 -7.318318 11.156598 2.7745142 5.9008794 -12.147911 -3.5253294 -0.6463182 11.56132 3.1332824 -0.41689706 10.096134 8.642992 24.26992 -10.476653 2.377296 11.92821 12.286281 -3.049297 -1.8769039 -0.11252615 8.607228 -1.5456067 12.798932 14.369821 11.7453165 9.668325 -7.934811 -0.99516684 -21.115437 8.053557 4.342241 -2.7525103 8.084844 21.248095 -11.08506 8.247694 -17.803541 -2.5289447 6.621041 4.9181232 -3.4215603 6.1992564 11.5263605 15.737346 23.961174 5.1255755 -16.290077 -0.886593 7.8087125 -34.30545 18.54243 23.78493 4.503853 15.610529 21.695377 -13.801047 -9.455078 9.766089 14.66918 -1.3029474 10.435588 6.4122877 27.500774 1.1527102 -13.343063 2.8521662 -0.5310689 8.552967 24.581133 -29.022348 -6.661434 24.009823 -16.877666 3.1718378 8.881322 1.3027346 -16.940355 3.9938195 -11.212235 9.634072 11.4890375 22.648571 30.796806 -2.3344553 -19.127188 6.766301 -14.099912 -15.042925 16.565722 -0.41569665 12.411803 19.803045 -10.986077 15.444666 13.271269 20.485355 -1.8402753 3.134458 -4.833017 -2.378974 31.331482 10.00555 -21.595636 -25.202766 2.961944 3.9094903 -10.406537 -1.9961338 13.974857 8.650347 -6.3125763 3.685207 8.592629 15.884908 7.902826 27.729895 -4.2707973 -2.2174091 -1.7118613 0.4006877 2.0562851 13.92766 7.5757155 3.58719 -16.490732 -3.4713361 6.865664 7.5230937 6.3504505 -11.082604 1.9281503 0.6808096 1.910912 4.899708 -9.965459 -3.5057533 8.008725 -16.3946 -2.746094 0.6808783 -12.3406315 -0.083109125 20.893675 -5.5395894 -6.978752 11.236895 -11.471321 7.96242 -34.124367 0.90457654 -10.578068 0.35584894 -10.134244 12.404797 3.7963734 7.184167 -11.265136 -11.969795 4.015718 2.170889 24.165232 -0.45476145 -10.287417 1.8210855 -0.9016935 -3.7936063 7.5925 -7.128644 8.03453 5.057905 4.613437 -3.4369857 -5.3877273 13.289609 9.176719 1.0217632 -0.45226654 1.4535469 2.7131662 -3.7620826 10.197067 -15.308871 -12.286608 -9.159546 5.6885448 -11.243739 -0.23046279 -11.022358 16.327385 -1.1521668 0.29021415 -12.778471 14.234706 -6.9739447 -10.7536335 -5.517925 7.266992 4.045503 5.7455497 22.56663 -7.6857953 -12.351655 13.525318 -7.913754 -6.33605 -5.0722904 -8.762174 -4.0457854 16.50098 7.014096 6.2724037 -4.614377 10.587249 7.663735 18.63198 6.679513 12.665465 -3.0436416 10.630554 -15.7396555 5.327114 2.927265 9.031046 12.115598	1-pentadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as pentadecanoyl and octadecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It derives from a pentadecanoic acid and an octadecanoic acid.
86583360	2.1179342 20.878223 9.697375 -17.98117 -0.09978372 -34.901367 -5.3157425 8.971126 0.535446 12.884662 14.7672415 -20.65434 -7.5605392 1.2274083 3.009003 -8.693842 6.2757463 1.9492483 -48.45221 14.546295 -17.93046 -28.918144 -14.44041 -32.29193 -15.882155 19.32463 8.170046 26.090353 -9.899382 -20.016973 7.019773 -16.088171 -0.67511904 23.934376 35.774925 14.801335 -15.744274 38.869263 -4.4452915 14.144026 -17.213886 -12.620447 -0.60471535 -3.4915748 -23.710218 0.8118989 -6.3742414 16.576267 -7.4021616 37.43422 25.016743 5.2086124 24.558588 14.08195 25.411877 -11.603767 0.088932395 15.092951 -2.256083 -11.29863 4.7556887 -31.655764 5.5977 35.7913 2.8179677 -0.40004492 8.31762 1.1610548 6.0263352 -15.004897 1.3003743 2.7730124 -23.455473 14.198932 -4.629286 -3.9529915 -22.155209 25.606792 3.9537299 8.203282 -26.700062 -12.782506 -3.3496246 20.132164 12.487076 -7.051117 16.195168 9.435531 35.999363 -14.966087 5.105341 9.79134 11.139381 2.2416444 -0.8846987 -2.0991518 12.025279 3.3374987 5.6810803 9.488359 23.807877 6.872891 -27.560091 -5.2767525 -4.3429008 13.382264 -2.8349934 7.6882906 8.823535 25.208372 -19.282019 14.384407 -14.144993 -7.0171785 21.711538 -13.700057 -13.382952 17.295324 25.8058 29.560638 32.926987 12.548631 -25.423567 -4.4045033 20.24101 -52.765182 32.89209 36.116505 -15.1061125 23.857624 22.072618 -5.3675976 -26.72355 27.771194 41.592068 -4.370077 12.402957 0.6175278 49.77263 15.5821 -22.00637 1.2468855 7.05667 17.365648 47.76942 -44.269253 -19.679665 41.19875 -31.058464 3.2471874 12.184154 5.726739 -28.277512 12.088154 -6.788051 13.386404 33.000454 34.18935 53.15764 -8.806537 -42.39906 4.877007 -21.459545 -15.91069 21.551878 -0.66468376 45.30383 26.03669 -23.254236 15.369306 15.740259 31.507275 8.584533 -3.1209667 -10.73902 0.86396873 48.75608 29.690662 -29.79823 -28.821987 -10.726755 4.187951 -24.101498 7.1713386 17.715351 7.6409044 -1.6327102 -7.907805 17.5266 17.737114 15.122235 32.85064 -0.90394926 2.694275 2.9274013 14.209539 9.491798 15.336871 15.451287 4.8511143 -10.092412 -0.04540293 14.290308 21.69767 11.845937 -16.979265 0.9032691 -2.1200027 2.2418134 9.112386 -2.13815 -3.7577362 1.8974984 -22.342253 -2.5710962 8.316559 -16.288343 -5.946661 24.84335 -13.947643 -7.9172997 14.030551 -11.935955 23.005138 -44.382854 -5.234181 -23.100508 7.5201826 -10.14061 24.31308 2.0284145 7.235647 -7.6741796 -8.221945 2.7556665 -1.0258925 33.03633 0.7009978 -29.51915 -11.463669 -4.4306617 -7.5250983 5.581432 -9.079974 18.759766 9.624958 2.4679272 -13.096757 -13.256109 16.48261 19.779854 3.202305 -8.787843 13.756201 11.107744 0.56490266 15.786101 -29.937757 -21.28313 -3.9961283 -3.8503194 -20.24427 0.4379637 -9.209905 13.236712 -4.8645587 13.70265 -5.065181 29.928318 -12.6069 -8.101132 -5.5813212 -0.9545833 6.339624 21.020884 41.734764 -10.750719 -14.199074 22.289026 -0.762612 -11.236549 -0.0062087085 -2.2541132 -1.425493 31.476618 -0.704332 -6.44034 -4.857439 28.952528 15.995199 24.717838 -6.252696 36.719868 -5.9799924 10.295999 -33.984215 5.757867 -5.28577 19.473013 15.452172	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:1(15Z)) is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/24:1(15Z)). It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.
25246084	5.6495237 20.980091 3.8405545 -5.645418 5.906879 -25.898846 -3.0530343 14.112977 5.9854593 12.464582 14.604779 -14.26631 -0.90335107 9.282971 5.5385714 -7.242305 7.6621633 -2.070471 -33.625187 15.607554 -20.105822 -18.280783 -18.588194 -15.341188 -16.767292 5.781463 4.670013 17.031841 -6.8233585 -13.905325 0.3213287 -0.21165961 2.7408903 15.842385 19.251127 7.5118604 3.9477303 17.133028 0.487263 3.1071818 -12.399086 1.873425 -5.360873 -7.657543 -18.209564 0.01784657 7.1733484 0.63883704 -2.0842857 10.7451 19.738676 -0.4246302 11.050406 11.030681 17.732578 -3.8396432 3.1163952 -0.012658775 -8.603085 -13.013038 3.9894748 -11.9650955 12.542348 16.609352 -5.883829 -0.874447 6.7572274 2.2205367 4.2774453 4.6192594 0.14242715 8.295464 -21.034277 8.45572 -0.5331114 2.686601 -18.114992 8.745601 5.6859274 6.6824393 -8.121179 -8.863658 -1.056269 9.050136 2.1939986 -3.7905364 12.508405 6.408179 16.370031 -9.659668 -4.0825377 -3.0536609 5.8307943 4.206504 -5.7066765 1.0873947 14.135761 -2.0327659 4.5554466 2.1910794 9.880667 8.385725 -11.923796 -2.7196832 0.7105327 -3.7497492 0.065545335 1.20147 5.9044724 21.049685 -17.75797 -6.209847 -11.419098 -2.3876743 13.962143 -3.25582 -3.0840676 2.865776 13.144445 12.979362 16.043568 -0.7334134 -25.762348 -0.55769044 11.323285 -19.922108 28.390478 15.05766 -4.024769 19.497427 12.924911 2.4994748 -18.682383 19.846256 27.118784 0.44011724 7.0256977 -0.13910045 27.039066 16.29613 -1.7219732 -5.794192 3.6625454 16.49409 27.288965 -22.427357 -6.426332 24.798258 -22.566612 4.4632382 15.438674 0.3256585 -24.358133 4.196336 -6.49768 5.2809453 20.41153 20.272009 22.944386 -12.31189 -13.762135 0.82373714 -22.282589 -9.562363 7.568089 -11.01356 31.634243 10.766679 -15.815548 -2.9977262 5.810771 12.520756 12.634333 -6.3977127 0.68306565 -6.3688655 24.763424 11.035863 -2.0825748 -4.788562 1.3045523 -2.9833927 -7.658689 -0.94718874 15.645563 1.3184395 -1.9939374 -4.3352995 3.1494937 -1.8035808 15.632563 11.300247 4.0333776 -5.5200515 -3.9068887 7.6672187 3.465548 -3.9596314 -3.5057225 -2.6811848 -6.7455606 -9.997878 12.662568 15.846235 2.536611 4.009562 2.4135451 -2.974127 12.459879 13.931891 6.192203 4.004237 -0.10811362 5.150332 1.333525 13.328764 -6.2978487 8.042184 11.851343 -1.4800054 -3.9075086 -9.409023 -7.339495 8.979662 -16.347801 -10.576412 -6.134248 2.9918041 1.6252152 -1.6658473 0.094805524 12.767606 -6.6070766 -4.754256 0.27638882 1.8911905 16.655466 -3.822682 -3.8946705 -5.8698554 5.6993675 1.2043103 -0.6338231 -4.922562 12.611342 -2.5823586 0.6097645 -9.282074 -4.193247 -1.6844051 13.995813 8.384938 4.7576017 1.11349 -3.1434984 7.881748 3.690399 -19.99983 -4.378153 -1.1488858 -3.0585253 -8.70798 -4.772116 -2.442359 6.178012 -3.6296017 9.305886 3.4790783 9.487573 -6.7293887 1.6263095 5.5744543 11.422825 -3.2468452 23.108707 5.0337586 -3.3097625 -13.133818 -0.073545665 2.4147527 2.1558547 -6.237617 -7.3423033 2.4106574 13.045973 -10.579848 -0.32911974 -6.0936947 9.22384 -5.699179 14.474022 -4.8967104 15.696216 -7.5178657 1.2118924 -17.939714 -3.5059493 8.001172 6.792272 6.7338285	(R)-2-hydroxybutanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxybutanoic acid It is a conjugate base of a (R)-2-hydroxybutanoyl-CoA(4-).
1615	-2.184025 0.42545098 -1.1780385 -2.2422025 1.326907 -3.7067187 -3.5093966 0.81924516 -1.9926312 0.1681666 4.0095778 -4.7025485 0.4085177 4.910402 2.7921472 -0.5291192 0.5588927 0.0054216855 -5.86017 3.3896158 -2.9569542 -3.7155592 -3.645363 -3.0710669 -0.98660344 -0.018789902 -1.0473295 5.490897 -0.2860557 -2.3059096 3.021626 -3.2422843 1.5621464 2.233139 1.3984041 2.9219265 0.2013367 2.3547647 -0.85829157 -1.7120782 -2.1692903 0.64594644 0.17574123 -1.824676 0.62155354 -4.3090715 4.765437 -2.6118622 0.5126268 4.4799743 3.8383372 -0.8964467 3.2722225 2.4444325 0.74757856 0.0062785204 -1.650914 -0.28206846 -2.3740547 -0.6530378 -0.3393408 -2.272236 -0.1604796 3.771456 -0.39668065 0.53658867 2.2651045 0.22461921 -0.31946737 0.8204771 -0.5997482 -0.05476889 -0.7967104 0.37869355 -1.0922722 -0.109559104 -3.756617 5.61489 3.754955 2.9884348 -0.71277714 -0.34507498 1.2396721 1.8970553 0.87622523 -2.3293877 1.9914545 -3.0972722 7.4206514 -1.5474639 -1.9091557 -2.1354082 -1.3111753 -0.6950875 -0.9573143 1.6548054 -0.31083518 1.5564516 -2.4122791 0.31601834 0.91119003 -3.441421 -3.9940479 -3.041297 3.1561835 1.4171224 -0.271236 -2.4123428 1.4337561 2.2006018 -2.2340145 -2.633395 -3.4796822 -0.11464192 4.096954 -2.8260598 0.72639805 1.5692863 2.0577033 3.7167573 1.5160817 0.72857887 -1.3498926 1.6443917 4.7987766 -6.3771925 4.4882903 5.408022 -0.8301372 1.351356 3.0530603 0.8598818 -5.1236415 2.3740258 4.081683 2.2732642 -0.8249289 -2.1008825 3.3452504 2.3629386 -1.066321 -0.6611919 0.22970037 2.5280995 3.471169 -5.4758806 0.14623931 0.22762167 -5.8125906 -0.15129516 1.9370648 -1.8002435 -6.645621 2.0457237 -0.38864034 -1.003332 3.0061302 -0.4683736 0.93318063 -3.85637 -2.7106633 -0.29471713 -1.4408369 -3.864536 4.0182095 -1.0589159 5.475773 3.0013728 -1.2738415 -3.0721614 -0.61866283 2.6091542 3.1670916 -0.44257498 -1.0188061 -1.9417824 3.3555794 2.8845122 -4.8035727 -1.4543345 1.8955729 0.3792333 -3.7160566 -0.31405073 3.251507 0.9331527 -2.2034466 1.9101804 0.74807954 2.382981 3.919006 -1.0543636 -0.99432725 -0.63015646 -1.4490699 -1.756848 2.0784864 0.52190596 0.86712146 -0.09055194 1.0699776 -3.342117 1.2772716 2.6532793 0.15257029 -0.39944088 -0.22883782 -0.27304485 1.7966245 1.2559901 0.07768007 1.0740787 1.281374 -1.8432288 1.809863 3.075137 -1.1190288 1.4121939 -2.7489808 -0.7954532 2.7004344 -4.8791566 -4.43667 -2.118953 -3.5072935 -0.7752534 3.1263852 -1.2244918 -0.22648865 -0.020102007 0.83934206 3.176195 1.5481856 -1.5223118 1.3251376 0.7908665 -1.6125618 1.6251526 -0.8017427 -0.369696 0.15413918 -2.9798923 -1.9009218 -0.08777742 1.2881074 -1.8027817 1.6256167 -0.14822578 -4.6196485 0.058049425 1.8290441 4.575978 3.803918 1.8422985 -3.8814182 -0.7021381 2.812189 -2.639263 -0.72630775 -3.493018 -0.16841409 -2.3539686 -2.4850893 1.478879 -4.065116 0.68161964 -1.3711977 1.2811195 1.8972354 3.098556 0.5481344 -3.4830062 0.29555875 3.4733355 7.1144786 -4.6478596 2.0095894 3.663002 -0.79590523 -0.07981248 -7.0513873 -2.6935084 -3.6461663 6.8528333 4.957381 -1.9476871 0.7175976 -0.25628266 4.406724 -0.4035869 2.6507828 0.99717987 4.427661 -3.2500582 0.61470646 -4.937899 -0.82618475 -0.97157717 -0.17150852 3.4467907	3,4-methylenedioxymethamphetamine is a member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a 2-(methylamino)propyl group at position 5. It has a role as a neurotoxin. It is a member of amphetamines and a member of benzodioxoles.
6025306	-2.8411305 9.139801 -2.9572015 -5.185808 0.06744437 -10.2558975 -13.647424 3.0908527 -6.628981 4.0011473 12.743385 -11.573124 2.4816692 17.282145 6.7080965 -4.947942 5.5019855 2.1786594 -15.71821 9.38655 -5.248192 -0.46563917 -0.008296341 -8.77994 -3.292651 -3.3056076 -0.18423018 12.610738 -3.359335 -6.9944105 -0.14481792 -1.8521724 4.5215364 5.547468 2.3069956 6.721447 6.4086256 1.5168908 0.9073082 -0.8021472 -1.3995676 6.2917886 1.1001728 -6.6474237 -2.946349 -4.796471 11.730139 -8.004175 0.9329753 0.7985244 10.783642 -1.5366448 3.1905253 4.4631386 -4.778626 -1.6277952 -4.95657 -7.424746 -9.354589 -2.6899257 -1.068388 -0.07147344 -2.2534964 5.1914835 -1.8445797 1.0737611 -2.438525 1.0767821 -0.939508 3.6272023 0.70709014 2.5171928 -5.117255 1.0636332 -3.4203284 -1.4009115 -8.64758 11.891273 9.320319 12.614542 1.8708065 -6.156488 1.7252865 1.7617462 -3.5405188 -1.9854172 -0.7501765 -5.674455 12.352714 -4.6206627 -4.542039 -10.118631 3.5855303 0.33210662 2.0732896 4.214149 -0.2399976 -0.28984678 -7.971466 0.68310964 -3.2742953 -7.4392476 -7.366598 -3.4111552 3.0718935 3.6014624 3.1595187 -8.561745 1.8409028 3.1086893 -1.7732102 -6.0990663 -9.789375 -7.214494 11.129592 -5.7123065 4.7586107 4.78468 2.364146 7.5451035 4.0189605 -3.1323965 -5.167228 0.33551687 12.179871 -10.7752495 9.298927 8.143765 -1.9864274 2.7095878 7.4023485 0.5107978 -13.90647 3.5518577 11.354201 4.6694956 -2.8864233 -7.663876 1.8098062 9.683905 -3.0179431 0.5622616 -1.729798 5.794348 14.962361 -10.2993765 -4.0315013 3.0750446 -7.9065003 2.1562622 13.773065 -7.398473 -20.018028 4.3403616 -3.492302 -0.29185653 3.1977694 0.7039615 4.192738 -12.868028 -4.8348703 -0.5233677 -6.6793737 -3.8880153 10.100319 -6.121902 15.555264 8.853559 -4.5661516 -4.6305757 0.5348617 -0.51055276 10.465075 -0.4916434 5.8794537 -5.0193386 6.3096266 0.7725062 -8.183203 -0.275066 12.771082 -2.114752 -6.9082985 -3.8546872 6.845054 -2.5882812 -11.554188 5.970232 -3.9139218 0.27297106 10.372105 -4.208599 0.23948458 -5.175528 -5.3465533 -1.5497642 3.7327886 -4.289071 0.32863605 0.36028978 6.1219454 -10.85238 1.3013926 2.5889192 1.2945503 3.2270768 1.584279 -5.0796967 12.314518 3.3794582 -1.8546518 11.522843 4.320498 5.181738 7.6188073 3.119216 -1.4929743 5.6453357 -2.47804 -4.039445 5.249995 -14.592669 -10.123695 -4.65401 -11.214607 2.3987322 10.923699 -5.6844606 2.721535 -4.7284875 3.1833587 14.153447 2.1993911 -4.596138 -2.888801 -1.2354163 -5.182849 -0.45360795 1.0278248 -1.4777552 -0.85890734 -9.732851 -6.2089715 -1.4360306 0.23512065 -1.5444076 4.813471 0.813785 -6.4141426 4.502572 1.5709097 9.123245 9.4528 -2.5649621 -6.989047 -1.0326979 5.138253 -6.111387 0.7755258 -10.523111 -1.9978807 -6.495301 -11.451143 5.633747 -9.959752 0.40950185 -3.952337 2.8223276 0.18235976 7.268732 4.777831 -4.9639106 3.5375803 12.837451 13.779676 -5.552687 6.8048215 8.294361 0.085941456 -2.3805385 -12.450637 -7.430619 -10.060488 11.646852 4.6765676 -1.9787729 8.50452 -1.0762606 4.72682 -1.2786894 2.1503432 2.6073904 10.05368 -6.0951443 3.2973106 -5.137526 -0.19219127 3.9092352 1.5453076 7.1829762	3-(2,3-dimethoxyphenyl)-1-(9-methyl-2-phenyl-9H-imidazo[1,2-a]benzimidazol-3-yl)prop-2-en-1-one is an organic heterotricyclic compound that is 9H-imidazo[1,2-a]benzimidazole which is substituted at positions 2, 3, and 9 by phenyl, 2,3-dimethoxycinnamoyl, and methyl groups, respectively. It is a potent activator of osteoblast differentiation. It has a role as an osteogenesis regulator. It is a benzenoid aromatic compound, an organic heterotricyclic compound and an aromatic ether.
101018699	-0.011058256 13.4130745 -3.676903 -8.895826 -11.487574 -21.095327 -11.747195 2.1968656 9.624489 10.201845 13.807436 -4.766877 -0.9347312 13.134285 6.430091 -5.749728 17.502934 -1.8117299 -28.9613 6.7918315 0.5009591 -21.433668 -12.328651 -2.0701797 -11.0729065 -8.61688 0.742998 22.673714 0.59939396 -16.127718 4.131582 -8.650989 -1.6588439 10.224719 16.156982 1.3439262 1.9330114 14.3609495 1.4016572 -3.97863 -7.720113 18.864113 11.40825 -15.78859 -5.368994 -13.469677 2.6607466 1.7027111 -0.72874963 14.215699 19.618122 -9.714656 11.620257 5.697978 8.9847145 5.843233 -12.510756 2.0896113 -9.561579 0.33481973 9.457439 -7.288877 -3.8577564 23.106003 -13.684808 5.729354 12.821399 3.1322079 6.380382 1.4987029 -7.6566267 6.5013876 -17.43459 4.4042215 1.3210422 -0.99578667 -23.289845 20.048817 8.796614 18.783257 -8.949839 -3.5766842 1.4362093 13.972416 -1.0254664 -11.629641 7.6671433 -6.906571 24.389944 -6.51325 -3.2524486 -3.9204922 -5.6641335 5.944715 -7.9896274 2.5237827 10.797778 6.7031927 -6.4280767 -10.065282 3.662274 -15.717019 -17.083242 -5.5981474 9.322544 6.7021666 -3.0108056 -21.735382 -2.8395936 11.105156 -7.100684 -0.62355673 -4.3951216 -7.1407704 23.151772 -9.9140625 2.2322195 8.175228 10.573504 15.853228 1.5512369 0.8914121 -4.7781353 -2.914903 15.827413 -28.106205 24.017744 14.099015 -0.9220997 16.38116 7.2590103 6.571706 -24.48243 17.805042 28.878906 11.51021 -0.21972723 -3.1815486 21.159536 23.265148 -4.8819494 -3.6426358 -7.4066415 4.4211645 18.452095 -26.00559 -8.723528 10.11123 -18.201078 -4.0123806 5.5312023 -0.003784746 -27.253407 7.601271 6.7546854 -0.3919277 15.215095 7.741766 18.45836 -17.297237 -19.045471 4.096279 -7.669293 -10.191251 -3.0348547 -4.228039 35.816036 16.905422 -28.214207 -4.9508653 8.957998 17.424585 9.659117 8.711134 -7.6715117 -9.256124 11.605765 19.19196 -9.455379 -2.44986 -1.0037591 -0.5325103 -24.805002 -1.6810875 2.3193169 -1.8850558 -18.162474 10.265108 0.8386565 0.41928756 17.800339 6.7734385 3.7352262 -1.4307497 7.1608534 -6.257372 20.678677 -0.674418 0.9572718 7.652254 -2.313781 -9.565639 3.574336 21.359667 4.0499206 5.8105893 12.180616 2.7817168 14.839681 13.405393 1.6653585 -1.1056603 -2.1986613 -13.856217 4.307609 9.122283 -2.341998 1.0762435 6.438491 6.054503 4.7174554 -9.158757 -13.946526 3.8454432 -10.345175 -4.929287 0.044794217 5.374958 7.9349413 5.7629604 8.436152 12.45806 3.6790109 -3.9247766 -1.5304832 7.730142 2.7570353 -0.9958174 -13.213603 -11.688689 -3.1887698 1.4973146 -13.146894 2.6286912 -1.4946454 -10.632396 3.6643739 3.7674365 -12.052502 -8.725661 8.636645 7.831928 -4.1027913 -0.115484856 -3.8579903 7.948814 1.6204842 -9.240856 3.6407416 0.527748 -8.277916 -5.519283 -5.003525 -1.6073269 -10.5690365 -4.2117834 -5.854426 4.5784364 8.053443 -2.150961 3.962477 -10.711576 3.2499082 23.351553 18.239212 -4.1770124 -1.8375778 4.2826424 -2.9153156 0.20169157 -24.073229 -8.524456 -6.731549 14.464712 5.877321 -10.616121 -2.7765214 -6.5034337 15.343844 5.162101 14.840774 -1.7730007 27.135298 -1.3124429 -1.290771 -27.072273 2.9834762 -5.486975 6.7359757 15.978774	Wilfordinine C is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
91862277	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619866 -0.6553954 15.083271 6.551408 0.10824731 -6.486123 -11.610265 6.0927653 6.2101197 -3.756416 6.811029 -12.336333 -29.572004 14.314035 -7.3989763 -20.366785 -15.047812 -6.944566 -10.333954 2.3519666 4.6397567 8.083134 1.7963479 -8.537881 3.5201423 -3.1664488 4.099534 11.65404 20.687267 1.236709 -7.1271267 13.269584 4.091503 0.8342876 -13.337426 6.0249066 -2.0362947 1.4981014 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856937 27.35718 9.783368 -4.093353 13.600583 3.213839 20.03891 -0.41594732 -4.75175 13.490627 -4.5840907 -3.7552876 6.670477 -9.294312 2.6850893 6.658256 -8.997618 0.89066756 6.90243 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957153 4.747697 -0.79038656 -8.881934 -22.732826 13.487686 -0.31028906 2.82367 -13.293354 -9.887863 -8.037348 4.248757 7.9410944 -3.812912 11.709258 3.644156 11.226466 -3.7008882 -1.9309231 0.49266818 -0.31229553 6.442786 -2.9663706 -5.651946 11.809854 3.638749 -0.53201485 -4.781622 12.958441 -0.9578761 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370844 7.615937 3.939273 -2.3972685 18.63549 -12.817228 -5.1573186 7.9028864 12.826272 11.207603 11.503092 4.4100194 -14.289062 -4.906492 9.729334 -24.354029 21.824532 11.18357 -15.604641 11.257682 0.5457123 7.1940475 -17.730225 22.747015 26.900911 5.0258827 5.823395 -4.6629066 22.806744 17.912111 -10.264706 -0.6671397 4.7250714 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686737 2.357654 10.4593525 5.33724 -13.343933 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.627548 -5.8007336 -24.88982 0.7342709 -12.52517 -1.4818712 7.862955 -3.9436045 35.488472 10.674991 -15.675987 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077193 18.951862 18.426798 -4.70821 -3.5937338 -13.192573 2.7359288 -12.779518 1.0429626 1.383408 -4.3403487 3.0244102 -10.0503645 5.018941 -0.652699 9.544186 6.7722225 3.7284 8.288074 0.87036735 9.529583 3.0175488 1.7790236 3.1550965 3.2426007 0.3147775 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.6065605 0.8984368 -0.24386126 10.032388 2.6191208 -3.2796798 -8.916221 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291832 6.8063073 -7.0902934 -2.4803095 0.62697035 -2.4734058 13.039026 -5.89617 -11.714987 -12.208285 5.221115 4.5650806 7.541185 -0.607777 3.1479428 2.1347368 1.5680691 -2.7243195 2.2462049 12.754896 -1.3828735 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40474015 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563264 5.117706 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.70782816 -18.551647 -7.868662 4.464239 -8.240436 -9.28871 2.9734006 -2.1146424 2.4004788 -5.026599 9.004824 8.400123 14.218525 -3.7329235 1.51759 0.6351231 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350576 -2.4357896 3.9907255 0.6903733 13.142958 -12.096896 -7.1040807 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.255344 11.556312 5.5166593	Beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->4)]-beta-D-Manp is an amino trisaccharide that is beta-D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
44584441	-2.483465 11.352606 -6.2247787 -7.147826 -2.5668554 -13.919987 -12.7383585 7.6507616 -7.533838 6.6104093 10.174861 -11.872965 3.2343102 9.932397 8.424765 -3.9717915 7.68855 3.7045693 -14.6275425 3.2157624 -5.358116 -3.2768219 -0.28117225 -15.186542 1.1836939 -3.1645887 0.02788639 16.882853 -6.6509075 -12.041541 -5.1340714 -5.3370695 6.527955 6.232717 0.007874992 10.751819 6.741078 5.756719 -0.748222 2.5868998 -1.7195836 4.8978868 3.2343304 -11.43841 -5.0371094 -1.8333312 11.041496 -3.5690038 -2.5580251 5.0899525 14.187486 -2.944917 7.4551706 8.484792 -1.6058218 -5.4375806 -8.029773 -11.586569 -6.626217 -2.6578836 2.7493296 -1.9914464 -1.1988294 5.5316124 -5.657319 5.4633026 -0.74693686 -0.57570124 1.2922072 4.1158767 4.921423 5.9536276 -8.538943 0.9258001 -5.3474007 -4.1093216 -10.87713 8.782524 13.238855 11.201093 4.1010733 -7.0559435 1.4189988 4.821423 -2.840881 -3.7158391 2.1090465 -4.7261434 11.270518 -1.8170512 -3.551422 -6.7967377 3.9504046 4.7301354 0.63983476 2.7537029 3.717605 -2.952707 -11.580046 -2.172983 -4.6290374 -6.5911827 -10.924418 -4.3763037 3.031545 2.5452948 1.0280151 -9.077073 3.1587226 5.644205 -0.38623208 -6.2505736 -12.503 -4.5432487 8.461417 -7.0141172 5.955963 5.7903233 2.5675077 14.489862 4.9267263 -3.8608444 -3.2596703 -1.2815859 13.240476 -14.403354 12.311127 11.346841 1.776136 6.6681147 11.103546 -0.5650892 -18.314493 6.0991344 12.89323 4.9322824 -6.021017 -6.8381786 9.026177 14.499835 -7.8496804 -1.2463617 -1.053073 7.0358315 17.971704 -18.49995 -4.098485 4.5631733 -13.334915 5.802045 11.557602 -8.741291 -24.964878 4.9643326 1.5518801 -2.3116536 8.853208 3.460948 8.129835 -14.117462 -7.126407 -1.0766958 -7.418864 -7.7433214 8.841112 -6.75802 15.230528 10.104386 -11.21065 -5.9381685 0.12555763 -0.15757409 11.154196 1.2756196 3.9356709 -6.373698 11.131974 6.764489 -9.870596 -0.7479795 13.340563 -0.97713405 -11.788381 -4.6600933 8.929898 0.1677689 -16.209946 8.365257 -3.2129815 1.4789746 13.640427 0.14627115 0.9264141 -3.912748 -10.481242 -2.9760823 10.953636 0.105403714 -0.5878578 0.99964964 -0.9792781 -14.735084 1.8562554 7.223518 -0.55800414 1.6765442 6.4539976 -8.441445 10.918523 6.0448813 -4.1440444 15.585723 4.8613667 -2.288509 12.5723095 -0.14679708 -2.878084 2.8587382 1.8429185 -6.218443 6.3991446 -7.377804 -15.921322 -5.645742 -17.790552 4.4887414 7.69674 -2.9588075 2.938269 -4.193461 5.5567503 18.01464 0.84644574 -6.9686418 -1.7098439 1.241545 -3.482774 -1.130218 -0.57703733 -5.0713806 1.3162081 -6.6943707 -7.6286697 1.2753053 -6.5013695 -5.6069803 8.306444 4.046699 -10.411843 8.419495 9.213615 13.131228 7.599557 -2.2222311 -8.392088 -0.8875239 7.694539 -6.3480167 0.83398986 -13.768144 -1.6749896 -10.112857 -12.419519 3.6021934 -13.3243685 1.8692355 -0.9913944 3.117372 3.1679847 4.6452966 1.6444887 -5.612635 4.0862446 18.194971 14.843188 -5.816169 3.3384519 10.711737 -1.1041396 -0.8925613 -18.088139 -4.6339827 -9.468066 8.370752 7.769478 -6.3124814 6.293995 -0.3917449 10.124311 0.6925525 7.236878 4.3056874 13.090365 -4.7936487 3.4518945 -8.772197 5.0274053 1.2583773 4.452939 9.806939	Benthophoenin is a member of the class of phenazines that is 5,10-dihydrophenazine-1-carboxylic acid substituted by benzoyl groups at positions 3 and 7 and a geranyl moiety at position 5. It is isolated from the mycelium of Streptomyces prunicolor and acts as a free radical scavenger. It has a role as a metabolite and a radical scavenger. It is a member of phenazines, a dioxo monocarboxylic acid, a diketone and an aromatic ketone.
1549007	-0.5133672 1.819006 -2.2583394 -0.8035152 -2.733673 -1.4657974 -6.077463 2.5754411 -5.080497 5.961299 6.478545 -2.6399791 3.8611984 6.123343 3.6589077 -4.447536 6.882147 2.0112524 -10.992247 2.8116992 -2.269148 0.0934262 -0.03907974 -6.6114006 -1.9298804 -0.96952397 -1.2992446 9.405853 -3.3749871 -6.0969086 -1.0064123 -1.4607877 1.466936 5.987126 4.393223 3.3558974 3.6130264 3.7991858 -0.5594017 -1.2948135 -1.7151626 -0.021342486 2.4551802 -5.4572015 -4.5343485 -1.6694864 7.7650356 -3.110718 -1.9517808 2.266092 6.5873322 -0.4671206 5.6088734 2.4581754 -1.921161 0.5455616 -2.9827237 -4.891978 -3.917457 -1.9140447 0.15922254 -1.4127457 0.32277048 6.9474916 -0.32006076 1.7007253 -0.14422989 -1.3147172 -0.3564615 1.1585975 -0.9058538 3.9565105 -4.082697 2.7119553 -1.5450001 1.659468 -3.87489 4.7034154 5.5004425 6.499096 1.3954113 0.7229841 2.52573 5.141379 -3.3144832 -2.5233145 3.2941258 -3.2681353 7.4864173 -2.2124524 -0.9404659 -5.562055 1.7895489 0.18040682 0.59925634 2.4933841 0.12470426 1.3058211 -2.3047411 1.588336 -0.45778406 -1.0098191 -1.435295 -0.7897739 -0.18653896 2.725852 0.78865266 -2.750645 1.8283584 3.8474813 -3.8726542 -4.2827697 -7.448942 -6.2539372 2.351116 -0.40254968 2.0369158 2.2109191 0.48230314 6.3877087 1.5699846 -1.4529544 -0.26790583 0.40949774 5.4016886 -8.801681 4.231292 5.476883 0.67202085 5.7985034 6.621517 -4.3772025 -6.282702 0.28670987 3.5998557 0.88089067 -1.1344076 -2.2409534 1.8877088 3.6926494 -4.554363 0.13833025 2.76696 3.1359124 8.084743 -6.955126 -3.4901838 3.6923742 -7.8616223 1.428289 5.6651883 -7.403906 -10.985648 3.948768 -1.52526 0.12407077 -1.4639697 1.9964871 2.4758487 -5.3471313 -0.39491326 0.78620875 -3.3379524 -2.437724 3.2902768 -0.40359822 7.16708 7.280678 -2.970549 -2.3346379 0.63491267 2.9494686 3.1725183 -0.4135303 3.8552089 -4.5539064 5.790019 -0.21409436 -6.990104 -1.0961725 7.094403 -0.65063703 -2.0901496 -1.1104484 2.4762475 0.062104583 -7.3389163 2.7827878 -1.1704822 1.134149 6.1787224 0.011708856 -2.18878 -1.8289489 0.4203251 0.29952514 2.4739394 -1.2072607 1.790885 1.0758181 2.3529174 -6.843987 3.0458622 0.49084508 -0.3111691 0.10217367 -1.1059086 -3.186983 5.342319 -0.0823565 -0.62958574 7.845888 2.9384887 -0.82523936 5.378922 2.2972803 -2.043913 5.2188787 1.9436011 -0.010696061 3.2316184 -5.963266 -3.8700008 -2.8653169 -8.432694 1.4178865 2.3789728 -2.5330637 1.7592115 0.07341312 3.3705378 8.107831 2.1087954 -1.1421562 -1.7202983 -0.5601963 -0.91031104 -0.27990016 0.15645719 -2.8114648 1.4894493 -3.8375208 0.15826935 -1.8963393 -2.9384744 0.75763476 2.9576907 -0.4189286 -6.1164985 3.7829096 2.0417998 6.255449 6.857624 1.4165266 -2.4362996 -0.900874 4.3635845 -4.636841 -0.41106182 -5.560881 -0.58333886 1.0467458 -7.4349675 -1.7826719 -3.876386 -1.6634042 0.85093355 0.32155994 3.7929869 2.67404 1.2911774 -4.203915 1.6273123 9.0141 8.503568 -4.4961476 0.8520332 8.2517805 0.73018175 -3.455431 -8.678018 -6.5950704 -9.131641 5.324792 3.7899308 -0.46420807 1.4420779 -2.137495 6.120446 3.4823556 3.4881115 2.7642992 8.486796 -3.983804 2.2743423 -4.960713 1.3721889 5.604223 2.0592694 2.7315083	Terbinafine(1+) is an organic cation that is the conjugate acid of terbinafine, obtained by protonation of the amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a terbinafine.
132497765	-1.6076986 3.0211134 0.7217909 0.76993155 0.5706481 -10.874636 0.76105124 -0.0067780092 5.240827 2.4415333 0.93605053 -4.0392447 -5.1102314 4.000206 3.0459316 -1.9568069 1.6445988 -3.8628252 -12.204192 5.6416087 -4.3815317 -7.289006 -4.556393 -2.4020815 -3.6911123 1.245993 0.8362714 2.4047885 -1.1037136 -2.4835896 -0.4229899 -0.039968416 1.3693314 6.0180845 6.950685 1.2470714 -2.7309568 4.8572955 0.14852053 -0.4689225 -5.4415956 1.0749282 0.71111953 2.3516774 -3.0695424 0.9808994 1.4391155 1.5818728 -1.9287747 9.875835 2.7179646 0.39987305 5.3410273 0.748287 5.3059745 2.404593 -3.4475238 4.6712294 -1.7425315 -1.7215781 3.1990895 -3.3390477 0.7466311 2.093503 -4.522231 0.24479881 1.7329141 2.6942537 -0.75661117 -3.2560391 1.727194 1.1348999 -2.9342709 1.5309029 0.19864507 -4.177464 -7.037312 6.259885 1.3151472 2.8235977 -1.9655809 -4.2623734 -2.551157 1.9954982 1.1857392 -1.0284283 2.3284018 1.7843006 3.681376 -0.95492476 0.14370108 -1.135462 -1.9373348 1.9556762 -0.06685723 -1.054406 5.9027476 0.33878878 -0.70479274 -0.59552866 1.2094636 0.32564455 -7.2814054 0.9546955 5.068013 1.3718634 -1.4336865 1.2414268 1.3014516 1.0607702 -6.5111938 2.7081847 3.1197364 -2.0293832 5.8229136 -3.734811 -0.95169455 2.7346425 3.1622794 6.0952034 5.1260242 0.9948977 -6.4925056 -4.22071 2.8205957 -7.0207977 7.3047976 2.4617999 -5.27894 3.9902585 0.81315553 1.5036888 -3.8524354 6.6298084 9.136244 0.9181079 4.6105084 -2.280135 6.3114004 5.654944 -4.3481913 0.24742538 2.5190463 0.8605624 10.796176 -1.5645843 -5.3994045 6.86304 -4.751484 0.18093869 5.6915607 -0.43763173 -2.411233 0.1264791 -0.30756724 2.6780365 8.254948 2.458746 7.8891935 -1.9082704 -6.6475124 0.9013649 -4.804933 0.7571335 2.095432 -1.711518 12.249852 2.429401 -4.9410477 -1.1588225 4.596247 5.014683 4.2690907 -0.79470813 -1.4040965 2.1382022 6.6782312 6.2949705 -1.4894964 0.09109191 -4.922978 2.9113998 -5.247895 0.2644093 0.8802049 -0.34448594 2.538969 -3.3427868 1.7654432 -0.6787738 4.2288327 3.775784 2.506704 3.4347632 0.41882366 2.525388 2.6123552 1.4867901 0.0665286 -0.2959085 -0.4472233 -2.9359078 4.003067 6.05708 2.7227767 0.9668635 -1.0364488 0.7703621 1.0736485 4.9749994 0.39117265 -0.0038871765 -3.7508924 -0.5743163 -1.2975931 3.224606 -0.6181217 -0.29490584 0.86024106 -3.9065084 -2.3294263 -1.5367165 -1.5303632 4.7362604 -1.3178341 -6.2263956 -3.8522346 2.0315814 2.6035683 1.5876621 0.78952324 2.5703614 1.0943177 2.8100557 -1.6285405 0.3045702 5.5919814 0.21421698 -6.424623 -3.0743084 -2.4031312 -1.8795872 -2.048545 0.36520553 2.8213334 1.5611849 2.392337 -3.7361267 -1.8399345 -1.8291537 1.4657979 2.534966 -2.4711847 3.1279988 1.9097129 3.4764895 0.27777708 -6.3696685 -3.0599096 1.8058082 -2.385819 -2.8433216 2.0151503 1.3455691 0.5834498 -2.9109962 3.62585 1.9641545 3.4413893 1.2081416 0.39579374 -0.241666 -0.24656242 2.0097618 7.9633784 6.5455256 0.0048456118 -3.6699662 4.1699376 1.2442757 -0.72313523 -2.241665 0.52840596 0.98404956 7.003087 -5.3792143 -0.94720304 -2.0838432 7.113871 2.913292 3.5853202 -4.3511896 9.193223 -0.9773966 0.57007974 -6.574719 -0.63836384 -1.422357 5.085316 2.1881285	6-sulfo-beta-D-quinovose is a 6-sulfo-D-quinovose (6-deoxy-6-sulfo-D-glucopyranose) that has beta configuration at the anomeric centre. It is a conjugate acid of a 6-sulfo-beta-D-quinovose(1-).
11492	-0.89694023 1.6336799 -0.4177968 -1.5575274 2.5221357 -3.8445048 -3.3344667 2.3799415 -2.4276595 1.4601957 1.6395919 -3.2940278 0.41117603 3.1036632 1.3279574 -0.33405608 1.0748242 0.5828154 -4.3290668 1.3299565 -2.3667076 -2.0053813 -0.7188128 -4.040748 1.1242882 0.59696114 -0.6694984 2.917352 -1.6312165 -1.4750112 -0.6592854 -0.89971584 1.1535513 1.113789 -0.39435178 1.5556145 0.1077966 1.3883591 -0.13319522 0.1988892 -1.4009935 -0.25476676 1.0370806 -1.778873 -1.8273062 -0.9733888 2.65493 -0.4256353 0.046725594 2.7900574 1.5151438 0.68226576 0.7851026 1.3733383 -1.8457998 -0.27858385 -0.9225758 -2.450962 -1.3920765 -1.2228755 -2.0752556 -0.37817508 1.1507057 1.1149256 0.27117366 0.45027122 -0.5396566 0.11261086 -0.8858058 1.8017539 0.7421945 1.5013126 -1.2849191 0.8175509 -1.3655612 -1.6036199 -1.8003494 3.567699 2.6314266 3.2960815 0.21852228 -1.3818896 0.14494145 0.6157106 -0.21373853 -0.52971727 1.2639676 -0.65100646 4.3725553 -1.0128458 -0.51234734 -1.7985445 -0.9238553 -0.096140295 -0.22440968 -0.2296879 -0.40398374 0.129029 -2.71595 1.0274289 -0.0842202 -0.77025115 -2.305276 -1.2194438 2.01596 0.49680418 0.9597809 -1.9790303 1.3272831 0.5008618 -1.9053717 -1.9710032 -2.523139 -0.8649017 3.0792966 -2.7700508 2.479633 -0.31471297 0.60914236 3.033306 1.2611952 0.28291798 -3.590607 -0.59722036 3.1611772 -3.5106854 1.6848825 3.5105526 0.39481264 0.56772465 3.0768783 -0.03413091 -2.466359 0.5924993 3.5656264 1.6215634 -1.3426224 -1.2876482 2.7983727 2.1607955 -1.6975783 0.11917554 0.23499084 2.0978498 4.9155674 -3.9970977 -1.5110822 1.8678558 -4.586351 1.8339732 5.0030065 -1.731165 -4.6857634 0.74177486 -2.2792962 1.6484329 3.1741912 1.0170308 1.2352536 -3.3821824 -1.3427998 -0.3100634 -1.6307424 -2.1903105 3.0946317 -1.1777086 5.07189 1.3898536 -0.5394755 -1.4519106 0.06842535 0.37393436 2.9850378 -0.77226114 1.402775 -2.1788046 3.2541082 0.090951234 -4.3696356 -1.2524947 3.765658 -0.4931507 -3.4235299 -1.7531585 3.569871 0.7955419 -1.9716398 0.5397329 -0.42906386 1.1564023 4.4259453 0.13426453 -0.51170456 -1.1655043 -3.2424872 0.16840035 0.7742022 1.0069537 0.29493317 -1.0571293 -0.5965511 -4.723956 1.3019221 1.054255 -0.3058138 -0.577773 -0.37325373 -0.39643157 2.1152308 1.2376536 -0.6847532 3.0590522 0.8670484 -0.595245 1.4919149 0.47680926 -1.9869978 0.49431753 -0.23995897 -1.7716498 0.8156114 -3.6042724 -2.6067293 -0.2107122 -4.401237 -0.3644804 1.5719224 -1.1543581 -0.89013076 -1.8500409 0.6027597 3.846321 0.17930932 -0.8794002 -1.2928956 1.1314207 0.3123887 0.52769184 1.3249617 -0.26219565 0.026242286 -1.4141916 -0.8347019 0.8772603 1.0651982 -1.682644 1.2917615 -0.25446463 -1.3127216 1.3386253 1.4594215 2.8561556 0.5698272 0.25243488 -1.6269464 -0.7559116 1.8033695 -3.6273303 -0.06193842 -2.875145 0.28198162 -1.9001946 -2.657172 1.2079196 -1.7996721 -0.8437642 0.49432588 0.3715232 1.0570155 2.2033217 -0.25243634 0.0029220693 0.59345436 3.2501376 4.6260514 -0.9144063 1.0190158 1.5651897 -0.031790745 0.12203123 -2.4706626 -4.664179 -2.2355866 1.7842822 3.4741464 -2.1332622 2.626891 0.0383908 2.6605222 -0.17304903 1.7468692 0.36922854 3.011974 -0.7993047 0.9211489 -2.8323326 1.1887287 -0.7461595 0.18423396 2.362144	M-tyramine is a primary amino compound that is 2-phenylethanamine substituted by a hydroxy group at position 3. It has a role as a human urinary metabolite and a neurotransmitter. It is a member of tyramines and a primary amino compound. It is a conjugate base of a m-tyraminium.
24755349	3.7888021 8.444235 -5.0174193 -2.925772 -7.3589416 -5.3715444 -6.30725 0.66221553 -0.8573838 9.403451 9.673672 -9.488266 1.0974796 17.555511 3.6842048 -0.4583437 16.739086 -3.0197911 -14.602536 4.271125 -5.241818 -10.7378845 -8.840411 -3.4155114 -9.1343775 -1.3321314 2.7399607 19.885256 -1.5606716 -3.1807601 1.7559884 -2.4643307 -0.24525377 5.788695 13.326382 1.9385889 1.0027349 4.8316855 -3.7034888 -0.08048253 -3.3199549 -1.4684664 7.000948 -6.9759808 -0.2621009 -4.2897696 5.321845 -5.87539 0.52710396 5.9474106 8.510246 -4.797997 6.468775 3.5955105 2.2696853 9.229676 -6.6864486 4.0329003 -2.8309062 -1.2802886 3.142968 -6.3318515 -4.0860405 14.0954 -2.6900482 0.15202607 5.812836 6.39929 4.48793 -3.2107723 0.4382249 1.8588413 -6.9862814 -1.8220209 2.80895 -4.6747904 -7.6452365 14.883301 9.966171 10.04808 -5.283717 -3.4919841 -0.6433989 6.963802 1.9736357 -6.566503 1.1178788 -5.8783026 15.45489 -5.635045 -0.3113269 0.32273018 -2.1532798 1.964104 -4.1354823 5.188168 0.35664248 2.2385077 -5.3144355 -1.2185171 6.5215087 -13.67325 -12.95684 -1.3422862 4.533977 3.931845 -5.0818233 -5.926727 0.16171287 2.5940785 -7.0634394 1.1721287 -2.032166 -1.5308763 7.2100897 -7.013452 -1.6109165 -2.646299 6.6143055 11.440615 3.2711618 4.2408285 -4.507256 -2.9444425 7.9570475 -14.2088175 11.109971 3.6284323 -5.7116275 5.9334207 3.8957677 -0.50766045 -15.518502 2.8179855 12.82029 4.0280156 2.2291672 0.9535415 12.673631 9.7402525 -6.799878 -3.484524 -1.6755273 8.932374 4.390004 -10.599848 -4.736634 5.1694665 -10.4440975 -1.881388 -2.0200028 -1.4687084 -18.222301 6.068617 4.7726355 -1.9840598 6.6457973 7.1030097 5.21317 -6.7452826 -7.269866 6.940212 -3.027673 -7.7845516 -3.9819174 -1.0290248 11.515366 5.719788 -4.321002 -6.2773275 -4.323308 7.6409993 3.7504907 -1.7785192 -3.9422226 -4.023432 2.3490949 7.0315804 -2.445257 2.0659099 0.41916868 1.130831 -9.066783 -3.8693535 7.847552 -5.4292026 -9.249428 2.3302817 4.1273513 3.4001794 8.8932295 7.1497316 3.757051 -3.7650628 -1.2165916 1.70423 9.042291 -3.6215541 3.6059687 4.6496263 2.5708702 -3.910517 6.1150365 8.967314 1.6226423 0.66063917 4.0110035 -2.7545276 6.981976 4.9962125 0.430431 2.2512646 -3.4785705 -9.343692 1.9799247 -0.71844006 3.2174585 -3.205241 2.66069 0.79853797 3.5677505 -3.0964897 -5.5609283 3.158506 -6.6684575 -4.483319 -0.28436157 -1.7587855 -0.85844594 3.6837683 2.698507 1.2554171 5.702157 -3.7290957 3.0252178 1.6948842 1.5116564 -2.4881043 -2.0705106 -9.747152 -4.087225 -3.6074047 -4.351881 -1.2821283 -0.4494238 -0.5961581 -2.3100934 4.4577723 -2.6610491 -1.11373 3.3842053 6.1131005 -0.107963994 4.3841524 0.3843783 2.2127619 6.8893156 -8.21926 2.8356216 0.040616386 -5.4491673 -4.164138 -6.1088066 -3.6133142 -10.601201 1.0102005 4.196414 1.0522828 5.3966665 1.8336853 -1.1234249 -3.82181 -2.9177923 10.897733 6.1016245 -3.2568405 3.572621 7.6566296 -0.5122043 -6.321505 -20.78034 -3.1201224 -8.600414 5.2896614 3.9226964 -9.560402 -9.172554 -1.3550065 11.315796 4.2872777 2.6197827 -1.098288 14.609348 2.5413127 -3.7832484 -10.9809885 2.6089694 -3.0541165 1.9013821 6.1540675	Eucalyptal A is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of benzaldehydes, a cyclic ether, an organic heterotetracyclic compound, a member of resorcinols and a tertiary alcohol.
124202360	-1.5650152 3.0143356 0.22101057 -6.3806677 0.5681459 -8.43308 -0.7417258 2.6294723 -3.0510795 2.5918548 3.0379143 -6.6598754 0.2314548 -2.8799858 -0.86551195 -4.274064 0.52275276 -3.0715327 -6.729097 3.283918 -5.4861736 -5.355153 -4.002186 -7.014017 -2.542281 3.238068 4.4095306 5.0076046 -3.6076114 -7.756303 -1.0422517 -3.5923488 0.67360276 7.743961 3.621441 3.7384949 -3.832229 4.8479285 2.1077235 8.367559 -1.3514543 0.0026616305 -0.5975738 0.39104098 -9.072151 -0.6066643 -0.4717282 3.2658567 -2.4001687 6.2336206 4.28888 0.88126975 1.7226479 5.2177334 6.505697 -1.0272365 3.4858496 1.6412745 -0.48227167 -2.5580537 -0.16121006 -4.206479 5.628265 4.8839955 -6.3159156 4.001161 4.031254 2.4971654 -0.46494704 1.0921322 1.9512098 4.495881 -7.742145 0.17294669 -3.7471027 -1.0623696 -5.1567855 -1.8708265 0.68264323 4.100397 -7.987313 -3.6588116 -4.0053687 6.069277 5.0870986 -3.692663 -0.87923026 3.8550081 3.6083255 1.119573 -1.6521311 2.7328224 -0.17664447 5.4695253 -1.3287978 -0.12514415 1.0460052 -2.166812 -2.436819 1.6322355 2.2750683 2.7467487 -3.3578725 -3.0728564 -1.082294 -2.3258135 -2.5124154 0.4372391 -0.4993682 7.0101814 -5.132786 -2.5706692 -6.124082 1.3485656 0.30288488 -3.4292297 2.410135 4.5719843 3.0752177 5.849165 2.293374 1.206623 -2.5135148 -1.2533909 3.093595 -5.9916244 9.979449 8.236999 -1.7293217 2.9474878 8.193208 1.5814868 -6.2871146 8.264761 4.2102394 -1.7252492 -2.705396 0.15184824 12.688156 1.4471956 -1.2563448 -3.0118709 1.7060804 6.911214 8.8197365 -8.569218 -1.9979173 5.4561644 -6.57344 0.3536392 0.36767086 0.18820374 -4.6259966 2.684217 -0.27612326 -1.4635378 5.438304 3.973733 8.378364 -3.425281 -11.055092 0.7961548 -2.8069184 -6.3263464 2.0451279 -5.2964177 8.471099 5.4445343 -6.368994 1.2157732 -1.6125286 5.1264277 1.5995952 2.1199915 0.12604201 -4.1688213 11.459626 9.693719 -8.371201 -11.134587 5.0750318 -2.3736064 -4.230578 3.5867984 4.9922533 3.3815155 -4.171993 -0.059202373 4.2119584 5.3269424 7.6290207 6.2881546 2.032448 -4.415027 -3.1470456 1.493857 2.7027137 2.9554071 3.0533557 -1.4130931 -5.6281214 -3.544151 1.2796537 5.555138 -2.5537343 -2.8028765 4.7121487 3.2534351 4.043586 3.6042225 -0.27753496 0.8052249 0.88625014 -2.666933 4.3244104 3.4608924 -7.004209 -0.7604753 4.5240755 0.8784836 0.2474338 4.2780676 -5.3304973 3.503766 -9.702414 1.6950569 -2.2698567 2.2281213 -6.123345 4.9368935 0.4149046 1.4388673 -8.294383 -3.3527718 2.2404125 3.7113857 5.1738725 -0.88963294 -1.3341914 0.5886718 3.9872503 2.7657301 0.16309074 -1.9430716 1.1038055 -4.410914 1.8414792 -1.3918602 -4.005961 2.134502 6.958116 1.5487565 -1.5173402 4.1580505 -2.0285003 0.99607927 7.475801 -4.167679 0.964064 -1.9046992 2.4816437 -6.148126 -2.8458884 -1.800305 2.0248253 1.8410783 4.1614375 3.5923848 7.5036936 -3.8875172 -2.7168198 -0.21984163 5.230336 6.2416954 5.6374125 -0.5022405 -1.3901324 -0.14758337 -1.314307 -2.066981 -5.188297 0.43035245 0.33871818 1.44715 5.782216 -0.18859118 0.8837737 0.8780579 3.6705217 -1.1117009 10.723287 -1.3190941 4.4912124 -3.0756583 -1.4025587 -6.650386 1.4838557 0.53393966 5.295995 2.5521855	N-acetyl-L-methionyl-L-glutamine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-glutamine. It is a dipeptide and an acetamide.
71434670	-1.1655953 8.497912 -9.148701 -6.0166545 -1.5547845 -9.190417 -5.965199 4.33163 2.6662745 -0.63359267 14.049554 -15.524466 2.260873 22.134752 9.251495 -1.1633896 12.039338 4.3934116 -21.271126 5.917044 -1.9332138 -12.80109 4.313889 -7.3111544 5.3501253 -3.1501784 -0.036663543 17.018793 -4.2177916 -7.0094533 -1.639127 0.854603 6.371648 8.475238 1.815108 9.566519 -0.39713687 3.4019074 2.3428214 -4.8228498 1.7587366 1.4120266 -0.524685 -17.298738 2.695848 -3.1205423 15.45834 -7.772746 4.6280255 10.482726 10.257356 0.4512294 4.24688 10.285931 -5.0123405 4.6400604 -11.613618 -10.126963 -4.2938175 -2.8887572 -6.676676 -1.3705739 -4.752752 0.24304399 -6.521526 -1.1413844 3.2157145 10.998722 -7.1193104 13.262426 8.651483 -3.4632742 -0.6281366 -2.7566686 -3.7525358 -10.138575 -12.807314 17.992998 20.326733 19.65758 0.2524775 -8.87651 0.4821083 1.8414185 -1.5197082 -1.0942773 -0.98810434 -8.280342 15.050873 -8.158772 -3.300311 -7.8499646 -3.319313 1.1487334 2.2148159 7.3782544 4.251162 2.837656 -9.32644 1.8616489 -1.2214991 -17.309458 -16.927473 -3.0980515 13.199271 -0.6249691 -2.3955746 -5.7469716 1.9894603 -4.2057323 -8.277634 -5.773525 -3.591565 -2.2956817 13.014607 -5.3124576 3.5414324 -5.305618 4.2606936 12.890675 9.369955 0.53537583 -12.239752 -5.822377 15.013899 -9.339901 11.014749 5.583404 -7.047599 5.5731015 6.6877027 2.4778302 -16.329092 -2.7465968 19.420364 10.765772 -0.79651 -4.726055 7.8902555 18.964455 -7.93313 -5.0993567 -8.688693 7.5425806 15.387733 -9.619356 -7.4128165 1.249747 -13.691967 1.9079895 16.782906 -6.517063 -31.642225 7.147916 -4.815741 2.1505198 12.186368 3.1285439 -7.996002 -13.501698 -2.4443657 3.6586692 -5.901193 -3.607234 13.159607 -9.692029 19.507355 9.176198 -3.3503194 -10.78163 -3.5003467 0.77964205 10.958904 -6.0897965 -0.34170288 -3.277495 7.78596 0.4992038 -3.4453733 10.169495 8.307739 -4.0527735 -13.684613 -8.402455 3.3722093 -5.684088 -13.182255 11.032553 -0.79495084 1.096576 4.4249334 2.9721482 2.2249913 -0.9656911 -15.456587 -3.5362656 6.4476542 -7.4373226 -2.114892 -1.7890867 2.6791701 -18.088142 3.9043071 5.85036 0.07785302 2.5557523 -1.892201 -7.497253 10.883001 1.173691 -0.45750463 18.444288 0.6867096 2.7785325 5.5502462 -0.6666844 0.077610314 9.861692 -0.11417886 -5.9932714 2.9776192 -14.29115 -7.154939 -0.33183694 -11.148926 -4.519155 13.143728 -8.381187 5.1699796 -12.68632 10.999063 17.630732 5.51102 -5.587732 -7.6197376 -0.7719729 -5.055066 -0.57502824 4.4547834 -7.8704767 -1.4681393 -14.666307 -12.690079 -0.45682847 2.321889 -7.89335 6.8205314 -0.28140432 -2.5551064 0.566832 3.4550478 12.108355 6.506453 -0.062330462 -4.234764 -2.747717 5.572094 -9.488797 3.9590795 -10.571103 1.6904672 -13.63356 -11.897312 6.9069314 -10.252351 2.8899553 5.136342 2.0339177 0.36313707 7.300355 7.2168655 -1.8080052 0.42201537 19.79625 16.030153 -3.5524054 9.783609 8.29328 4.7718244 -4.5692163 -21.016672 -14.452126 -10.56706 12.781285 12.659667 -12.604315 4.6934114 0.42224187 15.17013 3.2636979 -2.2633286 1.6589874 13.495266 -3.8045099 3.0526638 -10.944253 9.00885 -1.2463729 3.8018475 11.205486	Cladofulvin is a bianthracene homodimer composed of two nataloe-emodin moieties linked by an aryl-aryl bond. It is a secondary metabolite isolated from the fungal tomato pathogen Cladosporium fulvum. It has a role as a biological pigment and a fungal metabolite. It is a trihydroxyanthraquinone, a polyphenol and a member of bianthracenes. It derives from a nataloe-emodin. It is a conjugate acid of a cladofulvin(2-).
440304	0.864173 6.5439897 1.7287716 -5.057503 -0.35867092 -9.464444 2.1603346 5.4213667 -1.5123836 4.5519347 7.0592427 -3.8329628 1.5027939 -1.2792226 -0.25414458 -4.594443 4.1381702 0.3226706 -11.770451 6.689492 -9.465544 -8.766471 -5.5635686 -8.665097 -7.2546945 2.8051617 6.2045627 5.5424027 -4.995196 -5.3798747 -1.2079824 -1.6607873 2.1246114 9.848832 4.9816384 6.9105515 2.9856794 6.9544387 -1.5453405 7.7058806 -4.692305 -0.036631983 -3.2642622 -3.5511715 -9.269788 0.9515807 3.31042 1.1374295 -3.8723226 4.4447713 8.01554 3.2512193 2.9994516 4.6553125 8.31393 1.1222546 3.198316 2.4865642 -1.2526327 -5.2473035 3.4035354 -4.8948026 8.107018 7.757827 -3.032875 1.1045246 4.8531203 1.1136948 3.218929 1.8549106 0.11960021 7.228097 -10.316387 3.7753706 -1.0547558 0.45713985 -7.232796 -0.79440236 2.1326299 3.510724 -5.370724 -4.698483 -2.7499425 4.4442625 3.3643363 -3.5211904 3.319839 5.4606957 6.6586757 -0.096777245 -1.6768396 -0.00070796907 1.292336 5.731476 -1.7612307 2.078558 6.3284917 -0.49314094 0.9985528 3.061195 5.789256 5.15804 -3.301959 -3.2805147 -1.75549 -3.1517496 -3.9285398 2.0064807 2.4854438 10.101346 -7.5556827 -5.192915 -6.439058 0.28482103 1.5380523 -1.2347627 -0.6435739 1.8451488 1.4540534 5.571444 5.029278 -1.1231939 -7.845402 -1.2668409 2.4939497 -7.8994694 9.706128 8.451662 -0.7122978 8.4624195 7.6646113 0.45547143 -7.949773 7.38898 9.16258 -1.8644538 0.35997933 0.23967649 14.733223 3.0969799 -3.7043269 -3.1731563 3.3970335 8.054172 11.903546 -13.786198 -3.3562286 8.42375 -9.048435 2.344612 3.9878361 -0.45234728 -8.00639 4.1993647 -2.3567524 1.7925305 8.471317 7.5577164 10.240893 -4.4746222 -7.1326265 0.64670026 -7.4555817 -5.25777 2.8689218 -4.6394196 11.024472 4.4641175 -7.913824 -1.2263314 1.7364835 7.784731 3.1652508 -1.0689448 -0.8937777 -3.7193713 15.788487 9.504164 -6.325833 -6.4925222 4.9763193 -4.088642 -4.628418 4.2287593 6.74727 2.2924118 -1.1444694 -0.012799233 3.212749 2.5011518 6.551981 7.5735407 3.347945 -4.823813 -0.9035232 4.45571 5.1627717 1.1757287 -0.35295928 -1.0516198 -6.14768 -3.3193414 5.781823 6.2965527 -2.278113 -0.52615654 2.5646935 2.5089128 4.7982264 6.022469 3.7405348 1.8051264 -0.22867927 -0.71295434 3.7403624 4.59613 -7.7558513 2.7607465 7.7914143 1.5520203 -0.5318548 3.1809335 -3.6617973 4.924884 -9.077697 -3.624712 -3.831517 5.906831 -3.2231545 2.2164507 -0.1714887 4.617638 -7.4706526 -2.724277 1.4975522 1.0540736 5.652875 -1.2412596 -1.6676977 -1.0246425 4.589359 3.2959752 0.3998391 -3.3061912 5.2298994 -1.898306 -1.1749932 -2.6871722 -3.2566566 2.4535031 8.16645 5.135126 1.0351259 2.996818 -4.544976 0.89060205 5.141092 -6.877221 1.5021547 1.1570027 -0.41548055 -5.533862 -2.1184862 -2.6691685 2.8731656 -1.1159692 6.784721 2.2079992 7.141796 -6.8123426 -0.44293192 1.9456156 5.7001667 0.89145696 8.1069565 1.6350945 -4.4247875 -3.613429 -2.1931136 -0.054751635 -2.5771825 -0.113205984 -5.0735755 0.74978036 8.203974 -2.8459084 -0.21977869 0.03120096 5.6407185 -1.2887971 10.80743 -4.503463 7.887999 -2.9522827 -2.5127163 -9.283201 -1.3764778 4.6234183 7.6455045 4.0191355	N-[(R)-4-phosphopantothenoyl]-L-cysteine is the N-[(R)-4-phosphopantothenoyl] derivative of L-cysteine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a phosphonic acid and a N-[(R)-pantothenoyl]-L-cysteine. It is a conjugate acid of a N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate(3-).
70094729	-1.4683558 4.536276 1.7424363 -1.0452933 -1.0119965 -8.307143 -0.19753177 -0.4183859 3.7981682 1.161525 -0.29116422 -2.4524186 -4.2024865 2.7811124 0.9061981 0.16607466 1.6329514 -2.603162 -10.296787 4.4982176 -3.0000095 -6.0647655 -4.3676844 -2.713804 -3.0277286 1.8173932 1.1201769 2.4586926 0.7297499 -2.4876802 1.7512476 -1.9209529 0.574453 3.499118 6.802652 0.7711475 -2.137803 3.8831313 0.0047040433 0.163224 -4.7064843 0.8187869 -0.70632106 -0.1134256 -1.8121326 -0.22087029 -0.5050569 3.2838292 -1.4177761 8.518603 2.6244402 -0.729253 3.4833577 0.038986225 4.444012 0.6047875 -0.43942767 4.5359235 -1.0935875 -1.1636474 1.5441229 -3.6968915 1.6910864 3.453222 -2.0527678 -0.71175957 2.953812 2.005587 -1.0463741 -2.4320974 0.3109183 2.6836581 -2.7395551 0.9976215 -0.023547277 -1.9150015 -5.0369053 4.6263666 0.043624766 1.1126511 -3.6777635 -3.0226028 -1.2627076 1.0718999 2.4169986 -1.4186572 4.479916 1.4801071 4.3301835 -1.0270284 -0.1261785 -1.8048459 -0.72514325 0.6422188 0.12155355 -0.11055726 2.4654045 1.4892707 -0.5614992 -0.9945639 3.764175 -0.45957726 -5.3252254 -1.1640692 4.456518 1.0351119 -1.0145545 3.640083 0.70298207 0.73041344 -2.773945 0.9913391 1.4480045 -1.3708346 5.84363 -3.8458138 -3.056643 2.228505 4.1723905 2.731377 2.760289 1.693897 -5.702202 -1.663818 1.7182162 -6.149483 5.15142 4.4811177 -5.2324934 2.5708168 0.068972655 2.1981277 -4.641433 5.2351007 8.80601 0.61485684 1.5531356 -0.92156947 7.026612 4.3583937 -3.119015 -0.21596485 2.3022645 2.359023 8.257005 -3.526326 -2.756113 5.5962563 -4.485046 0.44272208 3.1433408 1.5610919 -4.610317 1.6407775 0.27479228 2.194269 7.760713 4.0655913 6.7117 -2.3850853 -5.9367075 0.31486875 -2.9606328 -0.8700524 2.1559007 -0.66964006 10.667623 1.3660204 -2.8352714 0.6750989 2.451948 4.08524 3.065849 -1.4563231 -1.6954968 1.4083321 5.9814777 5.7755055 -1.9070368 -0.36245725 -4.31155 -0.5724164 -4.7738996 0.59078467 1.0400933 -1.3250605 2.214869 -2.3879051 2.2526162 0.47243005 2.9426856 2.8371143 0.70772326 2.5165083 0.60650456 3.3627117 1.9875009 1.3241893 0.93065685 0.20689484 1.0981082 0.23123577 2.69243 4.6752667 2.7550602 -0.5693778 -0.7643998 -0.9099324 0.16428977 2.4507947 2.4124012 -0.07324671 -2.8269725 -0.55551827 -2.0037298 3.0642004 -1.0240364 0.7036949 2.674057 -2.802864 -0.36472234 -0.8662797 0.1043109 5.162911 -2.9898527 -4.1027093 -3.1883543 1.657451 0.7207023 1.508043 0.62409437 1.150813 1.0272378 1.0767754 0.022356018 -0.97544193 4.09167 0.7615112 -5.3317127 -3.0514643 -1.9674243 -1.4985188 -1.1853657 -0.36915296 5.2426434 0.9813769 -0.19894837 -2.3634942 -1.287396 -0.51177055 2.5884676 1.9031546 -2.5554671 3.0663936 3.1922417 2.239868 0.77519673 -5.723323 -2.6297407 2.227031 -2.749876 -2.2977858 1.736783 0.6210656 0.83520883 -1.1931827 3.285364 0.9485434 3.6828551 -0.99123144 0.71261704 0.53814685 -1.6097546 -0.41968575 6.3622155 7.275526 -0.33945405 -2.8479147 2.3304203 2.3351355 0.18821402 -0.368923 1.1979209 0.32530707 4.7536464 -3.132034 -3.6130254 -0.87787 5.1312675 1.7047395 1.3342359 -2.9676528 7.7722316 -1.997687 0.57054716 -6.673342 -1.0752467 -2.1011963 3.375744 2.0567946	Alpha-L-idofuranose is an L-idofuranose that has alpha configuration at the carbon bearing the anomeric hydroxy group. It is an enantiomer of an alpha-D-idofuranose.
70848	-1.6081822 8.471316 -2.7808394 -3.5627086 1.8035755 -4.8038363 -9.603715 3.8175182 -4.2886086 4.285713 4.600003 -5.2408533 0.8803828 9.060654 3.995797 -3.8773441 0.57733536 1.2379215 -7.4296904 3.0293596 -5.230423 0.6590307 -0.7664146 -5.690848 -1.994256 -1.1780993 -3.5902858 4.5849133 -0.92180574 -3.8273768 -1.3492963 1.9970168 3.0829716 1.5350661 -0.5724569 3.1364052 4.9171424 1.3502856 0.83605736 -1.0784769 -2.0436912 2.829153 1.0038455 -2.2754958 -4.310874 -4.529039 7.6306953 -4.9829316 -0.6928749 1.908282 6.4489784 0.7079543 4.4814873 4.0832863 -1.4333605 -1.0521955 -2.259206 -5.388841 -6.0656056 1.9162141 0.32100374 -0.67227 -0.6761886 1.2917223 -2.3651533 0.71802753 -2.8389378 0.1640981 -3.143086 3.9835322 -1.2717102 3.5009067 -4.2515984 -0.051705465 -1.6930574 1.3891585 -4.5748224 4.840996 4.4577436 5.9729366 3.7758465 -2.7592463 4.2473235 -0.18775213 -4.7803326 0.17644346 2.153629 -3.413338 4.629281 -2.7783244 -4.254126 -9.565425 0.58106524 -0.15924323 0.835589 0.45667076 -2.6026223 1.0238959 -5.0294285 0.07072209 -4.520671 -4.8929276 -4.7709985 -4.347873 3.6428206 0.6359602 0.77339524 -2.9769633 1.7496897 0.668768 -2.2941418 -5.0347934 -6.292889 -4.5095477 6.0951767 -4.5923867 4.84193 1.8079771 1.9697063 5.0985847 3.3222835 -2.9443197 -6.5432467 -0.5077809 10.191466 -6.106014 7.4932055 4.1792274 1.1802047 0.4006331 5.448416 -0.39041567 -6.411088 -0.35626823 6.9269943 3.3210785 -2.7815087 -6.8155336 -0.34613264 3.960394 -2.7326536 -0.63389564 -1.2696987 6.1073785 7.4567165 -5.4112267 -1.6924849 0.12625326 -9.340808 2.0028715 10.949171 -6.175959 -13.550235 2.0678024 -1.8061701 -2.27415 1.0849926 0.18395011 1.7188863 -9.154287 1.39778 -0.95898557 -5.7303085 -1.3250843 4.296731 -1.5609064 10.1090355 1.3493317 1.2258499 -2.7738953 -1.4518684 -6.1903315 7.42179 -1.1923677 4.5364833 -5.049976 2.3230577 -2.2520206 -3.5503318 0.4359847 7.731284 -0.7469706 -2.5337484 -2.697503 5.9026875 -0.5176923 -7.5985746 3.1351993 -2.8669348 -1.1111915 11.069125 -3.490044 -3.1045735 -4.3002324 -4.4047523 -3.1430185 0.6644871 -1.8599666 -0.6743767 -1.7446878 3.3675425 -9.893451 1.6430995 3.9028268 0.33438456 3.598349 -1.0043657 -2.3494081 9.288092 2.6320007 0.25673297 9.124081 4.696513 5.799044 5.5397863 4.5001764 -1.9200044 2.6368582 -2.435575 -3.4175832 3.1579232 -14.566416 -5.1662 -4.5838737 -7.2912807 1.9840682 8.442648 -5.660837 3.1005237 -3.368857 -1.8259108 7.793121 4.6920347 -4.5814877 -1.1070286 1.2694426 -1.1581607 0.2686289 3.8645134 -0.13773641 0.459314 -7.1050143 -5.004454 -0.07447346 -0.22829208 -2.6261282 4.7332287 0.31218293 -4.561014 0.84485304 2.7842772 5.1198792 4.764439 -2.0125623 -3.447983 2.0938513 4.830241 -4.252342 -0.63248134 -7.5904827 -1.7721331 -1.7511077 -8.0409775 5.227891 -6.9136963 -0.5771156 -5.004542 1.5361748 0.026924461 5.7798295 0.97582835 0.23073849 4.743955 7.5458927 10.554323 -5.500204 4.9344907 4.2744336 -1.6836975 -0.8953992 -4.7314024 -7.749876 -2.3484735 6.342587 2.4507282 -1.7645472 4.8721304 -2.5061452 2.915424 -4.024066 1.127584 2.5923347 3.9750438 -3.8699353 2.872566 -2.3404288 1.528159 3.0871186 -1.2215008 2.2692778	2,2':6',2''-terpyridine is a tridentate heterocyclic ligand that binds metals at three meridional sites giving two adjacent 5-membered MN2C2 chelate rings. It has a role as a chelator.
86289496	9.325539 18.674376 7.084085 -14.732401 -0.77062845 -16.10992 -11.154503 7.9976745 -16.38703 13.39463 27.378159 -15.048895 7.3296943 -2.5050879 -0.24386874 -9.404877 3.4213133 14.6637 -24.306215 3.382908 -9.842303 -6.142851 -0.82370573 -22.87674 -11.365464 13.685008 2.5905774 22.29411 -12.298066 -14.618709 0.29577848 -14.828555 -8.537976 10.884932 26.0436 14.418464 -4.023007 25.477575 -0.9258368 14.604759 -2.2564087 -20.88525 -5.082174 -7.746788 -21.087532 4.5029354 -0.6148633 6.005436 -7.010656 10.962041 23.884562 10.6998415 16.137264 13.389299 11.550625 -15.05799 0.04519686 -1.2599926 -3.5782664 -8.233958 -0.62446827 -22.328413 0.7648556 27.472233 7.5173006 3.7019491 5.029297 -3.1684022 13.715952 -13.94381 5.1473556 -1.6522671 -12.044735 7.276179 -5.3728356 5.8002973 -9.351739 16.324015 6.7267632 8.017536 -11.558318 -2.4485672 2.7677112 19.262781 5.458395 -1.858607 4.532418 7.1974235 24.464952 -15.678895 4.828123 9.645937 15.510631 -5.1739926 -7.0402975 -0.6571592 5.154361 -0.6342222 8.453852 11.3094425 12.987665 7.0346394 -12.654979 -3.0569062 -21.340137 8.797331 2.271516 -1.4751277 8.605872 20.010574 -10.685774 2.8409789 -22.97307 -6.3421717 3.725324 5.5093756 -13.119078 11.233089 16.92271 17.76832 31.613552 1.8254964 -5.679286 -0.60504377 17.998707 -40.677788 23.42335 31.697649 -3.0532475 21.740545 24.496765 -15.4248 -12.053429 9.879892 19.931541 -6.260374 10.67128 2.747213 29.290375 6.3915706 -8.905577 -1.0216427 3.969109 11.950525 25.474148 -34.4183 -6.144715 27.009613 -18.268093 0.3444003 3.5535061 0.6366177 -22.112238 2.4181006 -6.9522543 6.783194 8.215149 23.76136 33.452377 -5.7539454 -25.332718 10.353011 -9.080047 -14.989154 20.477604 -1.6860654 11.749693 21.841213 -14.005589 15.884275 6.646365 19.283993 -1.8569227 3.969086 -2.3896627 0.26598477 31.613724 9.223947 -17.290947 -20.416487 3.3174024 6.6308513 -11.20493 1.05608 15.463396 5.847038 -6.7231836 -0.23316975 11.7143 17.24485 5.90072 29.970734 0.16666213 -3.5073264 -0.34848604 7.8506966 10.241744 11.896129 10.113759 5.3367662 -11.698775 0.88966995 7.407529 6.095718 8.218652 -11.263323 3.3049045 -5.6015925 5.0345182 1.3158152 -10.618376 0.31624803 13.246373 -19.299278 3.4461932 -3.8521132 -4.717262 -10.507018 20.402855 -7.0833735 -8.615718 18.770462 -14.565612 9.435726 -39.870117 7.179481 -16.232225 -2.8514113 -13.866466 14.25403 8.07112 8.317179 -8.042429 -14.340646 7.606851 0.9289517 27.853687 -4.8336654 -15.111149 -6.509927 -0.75059783 -3.0774317 5.335204 -8.462944 4.7538643 7.144901 -1.9022396 0.31992427 -8.630129 24.569254 17.922243 2.557203 -2.0101354 2.6797025 7.365856 -8.284504 17.985336 -15.057612 -15.748839 -10.701683 9.961576 -11.582027 -2.8750556 -11.124513 11.797773 1.1949852 8.959796 -9.80559 20.751543 -8.213347 -12.209126 -3.6990352 4.3505716 4.7472124 3.4136682 29.277971 -3.5877385 -6.099018 16.410622 -9.000634 -10.768878 5.0243173 -12.094884 0.55585676 20.190945 13.941758 4.471016 -10.353603 14.708527 12.6684885 18.235708 5.411077 14.165277 -4.8715377 11.4542 -9.077161 4.3835907 1.3826468 6.6315837 8.761645	1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-) is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine.
16132283	-14.717974 48.08764 10.473524 -93.14221 5.933006 -99.866165 -22.808338 37.314323 -50.17144 13.631578 48.835815 -72.96272 6.5076103 -25.355436 -5.6064196 -47.723907 -5.915038 -11.305696 -82.17241 43.417767 -82.17417 -50.410187 -28.302025 -75.14732 -28.669365 21.801332 53.01497 45.920124 -42.53183 -72.515236 1.9831816 -44.516434 0.008948475 62.127098 25.517838 48.921837 -6.777125 44.818066 1.1664208 90.28421 -29.172947 -4.8564124 -17.350315 -13.367327 -98.74267 -16.11515 16.274015 25.477966 -30.732658 71.97091 65.183655 32.719696 11.829033 46.77772 46.469902 -14.541745 45.992393 9.619362 -16.261312 -25.814724 -4.6112714 -33.7074 69.28945 29.57656 -58.896523 43.544823 49.433025 27.740767 -5.156703 13.627986 2.9792786 64.51047 -74.48183 3.742205 -43.25695 -1.5725155 -52.478153 -9.390602 21.083294 77.40148 -75.26712 -48.672256 -35.56333 57.72285 51.392178 -35.077385 12.288396 44.032734 63.40762 3.9787636 -13.2627735 -7.1580267 -18.23048 47.242035 -5.5405493 13.978697 4.9597745 -5.690451 -59.890495 26.081245 19.114298 19.147268 -48.878345 -47.945057 16.970613 -39.10989 -26.71816 -3.8271747 -4.942459 66.90493 -67.10432 -59.464073 -66.04268 16.802729 32.86524 -31.788454 30.800344 54.73811 20.285053 64.73104 34.273746 -12.273129 -53.35895 -5.766208 59.920288 -83.0688 100.64166 109.04497 -2.5315416 32.51881 113.18186 9.255969 -73.17875 75.46556 67.80973 -21.227627 -38.50591 -28.007986 116.18267 7.5204763 -17.781075 -40.014606 23.977629 69.66618 101.82821 -108.5312 -10.982068 47.22462 -80.603485 -1.5088545 43.359646 -12.569483 -60.104008 31.488016 -16.334732 -9.7756 69.33398 33.953358 72.197235 -55.332256 -90.67808 -1.3794407 -39.1692 -71.36924 40.78992 -70.244545 119.38841 35.856476 -49.795933 -0.7897565 -35.41997 50.88496 33.63679 9.659692 1.1931399 -45.899906 115.01487 94.08482 -113.30999 -125.10896 75.88597 -22.218481 -49.7221 40.247433 65.061195 28.26881 -36.77367 21.762182 35.725708 60.854782 92.87791 60.673546 17.70374 -48.604965 -39.095257 7.6389666 43.35317 31.641068 16.277311 -19.340973 -38.12866 -66.154724 23.462376 55.42103 -12.664459 -23.58215 54.798763 36.472668 59.043633 50.346104 16.450556 21.078005 15.747049 -12.069279 33.698463 43.91211 -80.703476 9.008679 32.423367 -0.35360944 14.7989025 11.915833 -54.145985 22.835642 -97.78934 13.613601 -8.213573 19.13954 -62.470966 41.995518 1.7136204 33.2183 -77.011406 -34.23209 26.093094 28.172766 43.336346 -1.007188 -8.352361 13.525719 45.48195 6.6701336 -11.8764 -18.393751 31.398996 -41.554417 1.0571779 -9.73701 -50.416485 36.548626 80.663414 43.25496 -2.420054 40.766567 -43.38433 5.8759365 83.73902 -39.194855 26.29748 -22.319939 18.198576 -65.40989 -28.1176 8.763518 4.1351447 9.862419 29.180542 51.207596 68.614494 -30.781109 -15.808934 0.50353634 26.313627 58.700302 90.915146 -28.24357 -2.6987388 19.14876 -28.285267 -11.505833 -56.045925 -6.3462467 -16.143671 44.504944 75.435135 -4.896946 14.133678 15.913245 42.2393 -27.673958 103.09034 -11.149093 58.730812 -42.938095 -16.501152 -70.42164 14.403267 3.8883069 48.785015 34.965897	Glucagon is a 29-amino acid peptide hormone consisting of His, Ser, Gln, Gly, Thr, Phe, Thr, Ser, Asp, Tyr, Ser, Lys, Tyr, Leu, Asp, Ser, Arg, Arg, Ala, Gln, Asp, Phe, Val, Gln, Trp, Leu, Met, Asn and Thr residues joined in sequence.
72715784	-0.7987411 7.8527293 0.89758116 -3.6232855 3.5801222 -12.585934 -6.082441 6.093876 5.0258102 5.385068 4.04126 -10.134449 -4.105857 7.0471134 3.79669 -3.7280686 2.34492 -3.3310575 -16.887577 5.5697155 -7.3699217 -6.6688175 -11.004894 -4.9422646 -6.097844 1.9882365 0.17167455 5.5689325 0.49630556 -7.4507413 2.994117 0.70190513 2.7856994 4.3923497 9.515602 0.5610421 -0.62697446 6.6837325 4.412004 -1.1489183 -6.640406 0.5740472 -2.2130146 -0.5111111 -6.360095 -0.7763033 1.6473252 2.8276017 -0.0073822457 9.285586 5.8368664 -1.5342287 5.3871794 4.3739247 6.411692 -2.0148664 -0.058886394 -0.59395 -3.8978896 -4.5432076 1.0921572 -3.7478244 3.536595 0.940676 -5.109248 0.0661813 2.3599503 2.9253259 -0.9283074 0.6845776 0.54577506 1.5482862 -7.296771 0.91511595 -2.1368654 0.30299276 -6.990497 6.081807 2.1669505 4.056794 -3.2809942 -5.182864 -0.76419294 5.8090496 1.8861699 0.16253309 5.86741 1.5245796 4.9952235 -5.472831 -2.1096082 -2.6892245 1.080176 -0.33878675 -1.0006497 -1.8532782 2.9047751 0.45921078 -2.249059 -0.75343335 1.6593279 0.2758139 -8.25641 0.12603353 5.3313527 -1.0140175 2.6042135 0.8284921 1.1407725 6.395288 -5.6134987 0.90408856 -1.8028169 -3.1304564 9.661379 -5.0974674 0.77593786 3.371116 8.324745 7.791675 8.17175 -1.5295703 -11.578354 -0.55908597 6.6903296 -8.687349 14.493326 5.6084995 -3.191652 6.2549634 3.6745715 1.8977621 -8.207608 9.944699 14.066083 1.9309484 1.3954109 -2.766175 12.152828 9.527171 -0.9470264 -3.3889017 4.7908792 7.059478 11.484246 -6.146636 -5.279721 11.305892 -12.531706 0.6152146 8.314991 0.24493517 -11.17637 1.2845327 -1.90588 0.33792126 11.067689 6.92148 10.269626 -5.3080807 -6.683632 -1.2397461 -8.926031 -4.6292195 3.4167755 -6.9312315 17.36166 4.535541 -3.6827793 -1.4589251 0.5435961 -0.88885677 8.837585 -4.873247 2.7889838 -1.8684559 4.5576143 2.1669552 -0.08311182 0.014151752 -0.7105093 -0.6343309 -1.48989 -2.3066409 6.756239 -2.074231 -0.8503605 -2.6653109 0.12035188 -2.2702007 10.870459 0.10416788 -1.1493433 -0.8378153 -4.119514 2.7517111 -2.0329564 -1.9668636 1.6868056 -0.96850795 1.6241716 -3.850699 3.5960588 7.714028 0.6359918 1.1310393 1.3899473 -3.0209477 5.129967 5.498817 1.989805 3.8350623 -0.2765839 4.339371 0.44638237 7.502794 0.6543463 3.4527218 0.9258484 -2.8607337 0.69673306 -10.186856 -4.9742637 2.3699043 -5.7331696 -3.980333 -0.8816012 -3.919637 2.0337012 -2.0789967 -2.9097745 3.1311076 -1.2385775 -0.9609454 -0.63795644 2.9532218 7.5164 0.019966781 -1.2276237 -2.5483382 0.7934624 -4.55957 -4.8700285 -0.6685788 4.0540705 0.036098346 2.051007 -2.8708673 -2.231897 -1.7611842 6.411989 3.950736 2.1651506 1.1592838 0.4524324 5.6933866 0.83039534 -10.897222 -3.563298 -3.5026102 -3.833641 -5.0663347 -0.11035536 4.064502 -0.8163083 -1.3459684 1.8692868 4.048047 2.9808815 0.536837 -0.39850983 3.2846956 4.320631 1.895407 12.192982 1.7528968 2.7053485 -2.7039661 0.5793659 2.535304 0.020103889 -3.686735 1.0297153 -0.8729865 5.279599 -6.3126216 -2.1496165 -4.257059 4.401979 -3.8515944 5.1860046 -0.62659883 8.069986 -2.9271393 1.6334833 -7.456908 0.67242354 1.2808213 0.9203801 3.1436174	Alpha-N-(9-beta-D-ribofuranosylpurin-6-yl)glycinamide is a glycine derivative that is glycinamide in which one of the amino hydrogens is replaced by a 9-beta-D-ribofuranosylpurin-6-yl group. It is a nucleoside analogue, a glycine derivative and an amino acid amide. It derives from an adenosine.
45480614	-1.8897495 10.404813 5.0220017 -0.19511238 0.16870335 -27.94658 2.3399363 -1.2419637 17.955647 6.209625 -1.651036 -6.468501 -15.535579 14.332278 8.02428 -1.4067878 9.442311 -11.676297 -36.975006 16.571642 -9.264969 -22.538797 -15.41291 -5.9008617 -14.355209 3.9204123 1.494422 10.155612 3.1850648 -7.4270062 3.6908581 -1.8177865 3.6350877 12.379383 26.9476 -1.5242753 -7.6645837 14.249825 0.7217443 -1.3970463 -17.855879 5.182136 -2.2954106 1.4091377 -2.8544652 -0.49185833 -1.2324635 8.611592 -0.14550687 29.826996 9.207092 -5.876376 14.64664 -0.6380715 21.555986 1.9291784 -6.5551972 14.351741 -6.2219424 -1.424606 5.4406576 -10.030085 0.023817133 10.150184 -7.85238 -2.4866202 5.2966757 7.909236 -1.1136949 -13.174299 0.0014258772 6.5925636 -14.5571995 7.727665 1.9890687 -10.19281 -24.294832 17.758585 -0.6170658 4.5141954 -13.851654 -9.585111 -5.9814925 4.376622 7.4711637 -3.5451798 13.032257 1.8223565 10.739224 -5.8884544 -1.7020515 -1.1240951 -1.0170432 2.3999758 -2.7749171 -6.837368 10.937305 4.203605 2.050582 -6.970529 13.546524 -2.675262 -18.710855 -0.5776693 16.436234 8.030559 -1.9091891 1.2502997 0.96551263 6.3785954 -11.112804 8.745215 8.180814 -3.0467813 21.620539 -14.56962 -6.0579023 6.83132 15.800007 10.049128 13.413972 4.822586 -16.568785 -5.8261557 8.650344 -29.576748 22.711876 10.082492 -19.828537 10.589763 -1.1784859 4.630062 -18.401003 23.217308 31.132559 7.4415555 8.741462 -4.3764014 18.72562 20.989567 -12.488162 -0.16680591 4.7027416 4.7654023 29.613197 -7.029602 -12.364763 23.004198 -18.856045 3.6134396 13.149988 6.954309 -13.386058 4.3102975 -1.3911071 8.383462 26.932552 13.593357 26.676857 -7.6324778 -25.940899 2.3020377 -11.863143 0.40624064 6.228876 -2.9186747 40.491978 11.545008 -15.625823 -1.7880534 12.036097 17.02195 9.775099 -2.8097632 -4.8810277 1.6366864 15.971252 16.530354 -3.3993561 -0.5874424 -15.994044 3.495398 -14.883817 -0.09218028 1.1535065 -6.6701345 4.57472 -12.552672 4.472703 -1.9535369 8.615455 8.606088 3.5864258 9.160084 2.4370217 10.668749 2.071046 1.0233552 3.0200977 4.1166334 3.480852 -0.75705165 8.756941 19.541832 9.016529 -0.27955186 -4.7976537 0.52140033 -0.9269473 11.860448 4.046011 -3.67903 -12.884721 -6.17083 -8.274232 12.157645 -0.37789518 0.3909807 4.486736 -9.915539 -3.79485 -4.02279 0.9771268 13.314087 -5.5390387 -15.111018 -14.568832 3.2653766 8.331196 4.4060955 1.956193 3.4758775 6.085569 3.4675295 -4.9355583 1.3703833 16.897692 -1.1287024 -19.298477 -10.094632 -6.837784 -2.7975283 -2.285222 -0.642865 12.636985 4.2933702 2.6766827 -9.475603 -2.911171 -5.7062454 5.4277196 4.5645776 -10.587075 9.061004 10.70676 12.833731 0.46619338 -21.298714 -9.580118 7.22309 -13.1717415 -7.2446885 2.5995736 -0.96719104 2.383656 -5.823699 10.254992 5.69075 14.0858555 -0.8384122 1.7439864 0.038663536 0.71447617 -0.87563014 22.243143 19.053381 -1.4592627 -10.231504 8.8659 8.642824 1.2772299 -6.4232197 3.20747 1.3146298 12.402453 -13.926113 -10.246873 -7.9409046 18.167 5.134016 3.270389 -9.117169 25.763693 -2.3537834 4.8393264 -21.22543 -2.7819057 -6.3954277 9.975009 5.364063	Alpha-D-Abep-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp is a tetrasaccharide consisting of alpha-D-abequose, alpha-D-mannose, alpha-L-rhamnose and alpha-D-galactose residues linked sequentially (1->3), (1->4) and (1->3); epitope of the O-antigen polysaccharide in Salmonella. It has a role as an epitope.
25246329	-4.9796762 8.750359 -6.6283674 -0.4785445 1.9064059 -10.197464 -7.7193637 4.016891 -0.7118088 -3.6872592 3.7489421 -6.7386513 1.8865457 10.077007 5.311997 -0.18622056 5.338892 3.9249709 -15.929561 8.929999 -6.241102 -5.89875 1.7707477 -9.639725 0.27111676 -2.277757 -1.6721078 8.53642 -2.7621145 -5.5762196 -4.594674 -2.547475 8.837705 6.3947015 1.8800924 10.474408 3.4143543 3.5441928 2.2382238 1.0352137 -0.7329159 1.1985289 -0.53557265 -9.33069 -1.5327758 -2.6506681 10.107402 -4.5500326 -0.47562632 4.1186476 7.6227407 0.13920432 6.6782036 7.301722 -0.81818306 -1.943095 -6.609024 -8.3345995 -7.580837 -1.7049046 -3.5034661 1.3746377 0.048059545 3.9258482 -6.7361746 5.5053253 -1.9199127 6.5120893 -3.4522266 4.538364 3.784994 6.5341454 -3.208235 -4.9302135 -3.4663818 -2.418044 -7.3711433 7.7374053 12.394176 15.745644 3.3817081 -4.87394 1.2711432 3.3442564 -3.5384498 -1.292608 1.6537447 -1.904812 7.347244 -1.7511917 -2.9845057 -4.9342256 -1.0741323 3.3267086 0.50379866 3.9755738 -3.1125703 -0.6085449 -11.370705 -0.32915214 -1.6498711 -6.2043195 -11.195364 -5.048296 7.6140428 -1.5469388 2.792931 -4.018647 -0.79894197 1.6340597 0.519097 -9.10528 -6.175812 -4.3939395 9.08296 -7.424892 7.3601875 2.7979884 2.1544173 10.454063 4.864175 -3.8978045 -9.940482 -2.2162771 10.519298 -5.335554 9.175055 5.3172874 -0.15068913 4.110089 9.355728 -0.5433424 -14.727775 5.925517 14.356816 5.805127 -2.6969628 -9.685908 6.893816 13.823042 -3.4537327 -3.201474 -0.7701193 6.7790236 13.075832 -9.741656 -3.909926 3.391421 -10.9807415 3.5447705 10.677248 -3.0705328 -20.80035 1.7814538 1.1444004 -2.5642915 12.394514 -1.5393441 -1.5608916 -12.062828 -1.2696435 1.9508132 -6.5579915 -4.115273 7.3122277 -11.080786 14.511504 5.4403367 -5.394602 -5.1540084 -5.6117554 -1.8844708 10.676222 -5.5776153 5.667103 -4.3757086 4.358458 -0.56268656 -3.0434089 1.2785885 12.064978 -4.0044003 -6.3162365 -4.2786813 8.339759 -4.1983232 -12.735234 6.3711615 -1.784718 -1.8247093 14.2674885 0.024102665 0.17979506 -2.3559747 -10.968238 -2.2346544 7.783139 -5.7297916 -3.5154321 -4.5760174 3.3885937 -15.270553 5.3158555 2.4599774 -1.2084969 4.4395256 2.354613 -4.331688 10.062639 3.283275 -3.4604006 15.228936 3.9630692 0.9433243 13.469912 0.3041733 -3.5271688 2.3936088 -2.3248215 -3.0276766 3.8082952 -10.7202215 -8.215299 -3.6817985 -10.586389 -1.1206418 6.474838 -8.299998 6.2612257 -7.1353045 3.357633 12.493749 3.490624 -2.2912335 -3.5887938 -1.6557398 -0.097094245 -0.017328471 0.7625141 1.2939689 1.9218237 -11.091137 -7.327408 1.7679638 -1.2395009 -7.2551303 7.1593275 2.6505775 -5.563884 2.8018894 5.8294663 7.2256465 3.801608 -1.8913786 -8.179843 -1.4855075 7.9530277 -9.519859 5.3867273 -9.242393 -1.3102202 -5.400902 -9.832328 4.519221 -12.143796 -0.7781132 1.345813 1.6379442 1.8296757 3.1828039 4.6620765 -1.3181472 2.342344 16.573683 14.156886 -6.7061877 5.728894 7.4436336 -2.842813 -4.04126 -11.464817 -10.091747 -6.7899823 9.304019 4.012202 -6.2509103 5.312155 0.18445723 6.9931116 -4.3474 3.1568992 1.9170097 7.7561874 -6.143869 4.0467267 -2.0445118 3.342815 2.266078 3.4030013 6.0035825	Dichlorochromopyrrolic acid is a pyrrole-2,5-dicarboxylic acid having 7-chloroindol-3-yl groups at the 3- and 4-positions. It is a pyrroledicarboxylic acid and a chloroindole. It is a conjugate acid of a dichlorochromopyrrolate.
25244051	4.3551617 7.2283206 -0.7501746 -10.052476 -3.8464434 -6.606714 -2.988316 8.699152 -2.1530852 10.588275 11.769634 -6.310883 6.0176373 4.7537327 4.5456185 -10.312527 4.460795 1.2612319 -16.026585 -5.364192 -2.779874 -8.910823 -7.8602743 -10.743123 -8.009207 -0.8847079 2.563266 19.340601 -7.396301 -8.552007 -3.5609396 -1.0025203 2.6234956 3.0964222 13.807801 6.4480205 1.0319531 7.7497625 -0.59307843 -0.39685816 3.4392667 -2.9303412 -0.9894633 -11.035557 -10.959271 5.6793222 2.7892911 0.6739597 -2.7178566 2.8513198 13.666901 -6.111116 11.868732 11.254659 9.838283 -5.2187133 -4.0324783 -5.0483155 -5.4069095 -9.239813 7.5787463 -7.9697914 2.0264852 13.45632 -3.6886716 5.227871 4.791025 -5.0769873 11.474629 -1.3463217 6.113329 6.551084 -16.144735 3.3350728 -3.7072985 1.357996 -11.383475 3.3554013 5.222186 -5.8894534 -7.309142 -2.4916544 -4.6694193 2.6468654 1.0610783 0.034576476 5.343602 -0.55317616 9.3702965 -2.2768555 -2.2984748 4.1394763 11.387778 0.48311913 -3.6213715 0.9359216 11.451924 -0.8682896 7.2721577 -1.6213331 7.1558313 1.2233799 -9.690243 -5.5573564 -8.422062 3.4576583 -0.8404121 -4.175211 9.140925 8.468108 -7.759132 1.1290722 -12.989496 -1.4333338 0.85049397 -2.3465085 -5.803191 1.2872263 8.402417 13.134136 14.199832 1.1250267 3.7807512 5.4918804 3.254014 -20.724081 13.433181 13.507491 -0.85428137 12.771484 7.7380633 -1.8052392 -13.188595 8.491056 12.932574 -1.8103851 3.5181715 4.0083594 23.527424 11.3467045 -6.9365726 -0.5547012 -3.3858044 9.783207 10.163541 -28.470703 -1.2568576 8.899209 -17.24284 3.033575 -4.20221 1.2659206 -20.617039 5.0340705 5.91331 -0.65170085 8.857084 17.414986 19.691395 -7.336508 -16.86016 6.221966 -6.5328727 -11.121458 4.515073 -3.7159083 3.8586054 11.614556 -12.617495 3.0496235 7.747831 15.27818 -0.25127298 2.6012073 -8.174151 -5.8526826 17.243307 11.576847 -1.5787776 -7.58051 -1.2988981 1.7478971 -10.174311 -2.5054977 8.6729 2.8108332 -4.2369514 0.3098791 1.2474114 2.1232643 1.1496692 18.565203 5.981726 -4.110024 -1.3897207 1.5755963 10.017009 -0.28043923 -0.8430464 5.228824 -5.6096096 -1.0368509 7.879893 9.693404 0.7532015 -0.69084 2.8421788 -3.54808 6.237199 4.4439197 -8.130614 2.861734 -0.7454879 -10.234963 2.7210307 -3.2096174 4.1579466 0.013047934 13.71882 -0.7978406 -2.1028116 9.554317 -9.085073 6.1668296 -14.718046 3.9572165 -4.2126837 2.3155062 -1.3891946 2.5443141 0.46966034 5.6284623 -4.970285 -7.494574 4.5047083 0.38391456 7.3365293 -9.049162 -5.4838676 -10.040825 0.33509117 5.194436 0.8385828 -7.2956285 1.2888596 4.3976955 -0.32394332 1.1024312 -2.4766634 9.181717 3.8594422 -0.97255003 2.1265683 0.92080975 2.4007692 -2.225607 5.322567 -9.332701 -3.7050493 -3.4257972 -1.282063 -11.645969 -3.928036 -1.5530117 3.1194615 6.658957 3.5266576 4.0101347 6.0091414 -4.274422 -5.5092235 -0.82146037 8.39929 1.2636443 3.8815317 10.132612 0.13986757 -3.3975904 5.357381 1.9434862 -9.014237 8.117561 -11.423186 -3.082954 8.723804 -3.941805 -0.39055246 -3.9766831 11.421899 8.006912 12.376111 5.075212 6.6162667 1.314885 0.9177749 -7.468901 -1.0313097 7.502871 4.5998726 4.8959928	All-trans-pentaprenyl diphosphate(3-) is the trianion resulting from the removal of the three protons from the diphosphate group of all-trans-pentaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-pentaprenyl diphosphate.
11415512	-2.1977642 5.684669 -2.5351079 -2.9178445 -0.7341718 -6.8410945 -2.1965854 2.6515496 -2.7672796 0.8868953 1.7357951 -5.59109 0.5726656 0.6509187 0.2826183 -1.6057177 1.6722351 1.5829706 -6.9094224 3.6774597 -4.3755593 -4.224661 -0.19850664 -6.9595437 -1.0655314 1.0058432 1.8042372 4.6564937 -3.122211 -6.027994 -1.8404016 -3.868555 2.537945 5.829801 0.9509987 5.273703 -0.64543974 4.0703053 -0.0068403617 5.777802 -3.152941 1.7725315 0.6587802 -2.3693807 -5.687138 -2.0937905 1.9620523 1.2952188 -1.6234624 4.0471225 5.3173213 1.7446389 2.3782365 3.982316 1.1344866 -0.42347264 0.19137861 -1.1785625 -1.5058274 -1.2046504 0.15241423 -1.1381526 1.6245914 3.5809367 -3.7754362 1.9295335 2.678697 4.351136 0.46231234 0.69801605 0.8467059 4.721287 -4.1934547 -0.14072277 -0.86433697 -3.483217 -5.1671014 3.9276545 3.6729221 6.9697633 -1.0737375 -5.9368873 -0.27774993 5.0155125 1.5766168 -3.4949007 -0.7534162 0.91149104 5.485908 -1.4513183 -0.87504005 -1.8138883 -0.10313882 4.3209434 -1.375927 2.273797 0.3016752 -1.0721738 -5.3048716 -1.2586954 -0.8942515 -2.032786 -6.208749 -3.8125348 3.0284207 -1.3925698 -1.9417087 -3.1519303 -0.39980212 4.6560407 -3.3160868 -4.532534 -5.855205 -1.0323259 3.096335 -2.4800684 3.1525278 2.535733 0.8560747 5.1826715 1.8968468 -0.9529599 -6.5410113 -3.1543927 6.571748 -6.3154836 8.507992 6.3145733 -0.25378367 2.6818666 6.171862 -0.5847678 -5.879283 4.1452184 6.8185463 1.2988857 -1.3211105 -2.1684773 7.5446644 3.5168548 -1.592167 -2.1636279 0.11828382 5.480563 9.8062315 -6.162717 -2.400549 4.0397196 -4.13348 1.3386874 5.2928395 -2.6558304 -10.093297 0.9174229 -1.0101433 0.069321014 7.823728 1.8021715 5.0493064 -5.725574 -6.4555116 0.88756436 -5.263929 -3.2626438 2.4276872 -4.6762743 10.99528 4.531936 -5.929671 -2.5382013 -1.7357757 1.8551776 5.747847 0.067427 1.3302696 -2.749168 7.1687803 5.888572 -5.7925735 -2.7560272 5.0512137 -2.7110245 -6.497357 0.1326679 4.9645715 0.1912243 -5.973964 3.1440806 2.0057063 2.2616765 8.360173 3.5223088 2.0221379 -3.0398173 -4.4926033 0.7437939 5.3218966 1.7279449 0.7994826 -1.4621122 -4.0545588 -6.0977535 2.0013988 5.874954 -0.6502978 -0.43073803 3.3544014 -0.6232378 4.672905 3.8033533 1.6491833 4.1186776 2.6900425 -1.3535423 6.2609577 0.5763788 -5.6139216 -1.5189654 1.845578 -1.6638768 2.3335426 -2.4711213 -5.459223 0.90294725 -9.152142 -1.0177839 1.6837069 1.1414719 -2.9920578 -0.560489 2.1849117 5.229966 -2.3384976 -2.3482707 -0.6079269 1.1771415 2.5312462 0.312185 -1.4932979 -0.702547 1.6779203 -2.83748 -3.5397477 0.92428267 0.20444849 -5.3153405 1.7226155 0.057340983 -4.2215533 1.3423836 7.95664 5.0883236 -1.9125937 0.6147289 -3.4964883 0.35595232 7.0555544 -4.3114815 0.36039123 -4.105307 0.10999483 -6.1206264 -4.167709 1.0279003 -4.007473 -0.7396927 0.9028783 0.67149353 3.7089045 -0.46971866 0.0978941 -0.46379152 2.6868193 7.3496428 6.509641 -2.201297 -0.14023377 1.643236 -2.4756722 -2.7991593 -7.828641 -2.9209793 -0.59339356 3.5407414 5.4647746 -2.3587334 1.8649889 0.6728353 5.339696 -1.9966828 5.548298 -2.2744594 7.065291 -2.8002527 0.5539639 -4.907428 3.004596 -1.9275776 3.224787 4.3926024	N-(2-oxindole-3-acetyl)-L-aspartic acid is an N-acyl-L-aspartic acid in which the acyl group is specified as 2-oxindole-3-acetyl. It has a role as a Brassica napus metabolite. It is a member of oxindoles and a N-acyl-L-aspartic acid. It derives from a 2-oxindole-3-acetic acid.
83967	-2.925082 3.119875 -1.1725168 -5.4090385 0.1036192 -7.6772766 -1.125567 1.8057804 -2.1859727 1.5674884 4.902286 -4.89377 2.054525 0.85567445 2.6880994 -2.1323836 1.5737684 -1.3532122 -7.5927267 4.3144107 -3.7595031 -5.5662766 -2.5003989 -6.2229195 0.2518917 -0.095482305 3.3645263 5.184989 -2.7470396 -6.2238092 -0.7053494 -2.3854191 2.4048681 5.6481047 1.110811 5.671172 -0.68400234 3.4410758 3.1546896 3.7154193 -1.2496566 2.355256 0.77251697 -1.219996 -4.0124645 -0.72599095 4.219651 -0.10469535 -1.9939265 6.811352 6.391936 0.6339612 2.4968047 4.8090606 3.8133168 -0.46281427 -0.031044036 0.86075073 -1.2053612 -1.6534793 0.018949911 -2.5727 2.6295943 3.0437777 -5.911956 3.9368937 3.2258542 1.6159703 -1.8224003 2.437806 3.391961 2.757454 -5.7989564 0.23835301 -4.176071 -1.1873277 -6.6764417 0.946442 3.1978986 4.507974 -5.0505214 -3.523395 -2.074286 3.4955468 3.0007422 -3.5169382 -0.99840164 0.72210354 5.3220606 -0.36593902 -1.8927383 -1.2816235 -0.6373265 5.777231 0.28153795 0.7772361 3.043279 -1.6397288 -5.409652 0.021826863 1.7302021 -1.2479084 -5.183222 -2.691221 0.8257772 -1.7752362 -3.6585276 -1.7760389 0.06825201 4.4201097 -5.228842 -3.185586 -4.773972 -0.042639628 1.6564932 -3.998544 1.9454393 3.4783158 1.9897425 6.5276513 1.0694451 -0.32767928 -2.4224732 -2.3901796 6.1608915 -5.3008237 9.124684 7.347563 -2.988368 2.6914713 5.024712 3.1504242 -8.377493 5.6334653 6.314689 1.0125623 -3.6692882 -2.225931 10.123409 5.05168 -1.4087046 -1.987258 0.5757111 5.4555235 9.851601 -9.388957 -2.696927 4.249474 -6.0812306 0.47629887 3.6497047 -2.0952117 -8.287712 3.358961 -0.19452879 -1.1131202 4.7773576 2.0939114 4.2608533 -5.073067 -7.2896614 0.19060032 -3.952189 -4.0517726 3.3628564 -5.264243 9.891473 5.4123573 -5.2093854 -1.5040547 -0.7698432 2.1971903 4.663967 0.5400643 1.2710617 -3.028737 9.864459 6.512279 -6.471182 -3.5062256 5.0273314 -2.2242365 -5.6597033 2.1146529 3.397268 2.314046 -5.953918 1.51773 0.8271792 2.3290243 7.2238455 1.8756257 2.2539308 -3.6605363 -3.5136237 0.018329725 2.58117 0.5788273 2.1293528 -2.205785 -2.5529792 -6.1644998 1.1884768 4.0244126 -2.4178982 -0.58340526 3.0381997 -0.3430171 4.4049044 2.487413 -0.6889412 4.063495 0.8362423 0.24282338 4.515888 3.2594686 -5.5155864 1.1284872 2.273543 0.13978349 1.6721336 0.85946524 -6.468364 1.699051 -7.0659966 1.684917 2.1161816 0.8029053 -2.4717426 1.1927513 1.1095688 5.5828123 -3.4590845 -3.896172 -0.06975758 2.7879746 -0.07112107 0.11854337 -1.782141 -1.6166533 3.0986693 -0.40345737 -1.2863882 -2.0897405 0.49540812 -3.2223098 2.6925886 -1.5492405 -4.1102715 2.4464788 4.626967 5.154004 2.0342522 1.8341494 -4.06727 -0.6494721 5.4591265 -3.5954995 1.4559035 -2.9683378 0.72924334 -5.587985 -3.8287196 0.80669427 -3.0921545 0.76408446 3.0434966 3.672791 5.346876 -0.87246233 0.46524692 -0.6227689 3.4779189 8.997818 7.116304 -2.3282568 0.81794465 3.0759904 1.1163353 0.0636552 -7.503733 -1.6044512 -0.031785518 4.1505766 5.680113 -2.1468005 2.1802104 0.41662687 5.3403587 -0.23007546 8.138726 -1.556137 5.821771 -3.1146057 0.1577592 -6.109416 0.9266199 -0.20739195 4.6202307 1.6475755	S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine is an S-substituted N-acetyl-L-cysteine in which the S-substitutuent is specified as 5-acetamido-2-hydroxyphenyl. It has a role as a drug metabolite, a human urinary metabolite and a rat metabolite. It is a member of acetamides, an organic sulfide, a member of phenols and a S-substituted N-acetyl-L-cysteine. It derives from a paracetamol. It is a conjugate acid of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate.
474303	-4.337267 6.8332496 -6.0497437 -3.1986163 -0.6425056 -9.821436 -7.2520814 3.8424067 -2.454175 1.9449418 6.590975 -8.402662 4.6740212 13.577695 8.007338 -2.4518344 6.6443825 4.7723613 -14.466854 3.5114834 -2.6320293 -5.39393 -0.30511948 -7.591554 0.8969688 -4.839912 -0.54194355 12.646124 -5.7044406 -5.5751324 -4.421404 -1.2060945 4.420096 1.0524404 2.55862 7.204774 1.9071348 3.0405724 0.26854032 -0.54220587 2.722427 0.8691082 0.7765658 -10.3742895 -0.7607895 -4.144103 9.957449 -3.7389646 1.2947843 5.9219885 8.647114 -0.5368673 5.5318527 7.84896 -3.4855442 -2.8067436 -7.439588 -9.703295 -4.9368505 -2.4429066 -4.35935 1.0266912 -3.786437 2.1813293 -5.6910787 4.0013885 -1.3826056 2.6142318 -2.5268552 6.892232 2.7900324 3.9169428 -3.4181077 -0.72637415 -2.1192694 -3.637333 -9.259735 9.434671 11.323636 13.673306 2.4725196 -2.0694838 1.0114975 3.9860735 -3.2203033 0.71707356 4.9339886 -6.696313 9.601202 -5.249873 -2.4969778 -5.17996 -0.90055454 0.34590214 0.218758 2.8676906 1.6039691 0.28106257 -9.184103 -0.8786297 -3.9472833 -7.649493 -12.201192 -4.7004395 9.645387 -0.21953864 3.0532353 -7.147073 0.7469884 1.4010589 -2.467995 -8.015195 -7.4060135 -2.5639946 10.563285 -6.6307354 5.8054504 -0.04613489 4.6177254 12.976887 4.71733 -1.9909132 -7.1145716 0.71704525 12.035909 -11.120475 8.565105 7.9380226 0.6854177 6.1359506 10.99353 -1.4941998 -13.382437 1.1898699 15.8244 5.6207757 -2.64628 -8.017899 6.315352 16.844538 -8.999245 -1.9073205 -3.6218412 8.269587 13.911425 -11.03246 -3.323678 -0.3148571 -12.596541 4.1138544 11.233265 -3.2513947 -25.31218 3.8019567 -0.4545289 -2.110664 8.992861 1.7967608 0.8403616 -13.338567 -1.3285646 4.889149 -4.5912433 -7.4655166 8.34832 -7.3088837 11.083118 5.0219717 -3.1144605 -6.5532312 -3.7322593 1.4843407 8.2275305 -3.5344522 1.3172431 -4.7687387 5.331669 2.2808921 -5.1324353 1.378331 10.869118 -3.3082552 -9.0028305 -5.649367 7.344416 -4.321455 -12.060027 8.970672 -3.5171704 -1.4378475 10.96542 2.010239 1.9546831 -2.6396215 -9.20235 -0.7407332 9.661538 -2.7883134 -2.3484488 -1.5752575 3.2905006 -17.812674 4.325918 2.588543 -0.57693577 4.317625 1.8540664 -6.117858 9.21384 3.8681226 -2.5669885 15.611977 2.7921715 -0.7594082 10.061848 1.0921761 -1.7426602 4.951174 -2.2780595 -4.3043275 1.8548182 -9.988266 -5.289339 -3.3743997 -12.099605 0.74250174 8.409756 -6.344715 4.797288 -7.5708723 3.4718397 10.207172 5.626499 -4.729883 -2.3523846 -0.8877326 -1.9390235 -1.077219 2.1871064 -4.124115 0.9320782 -9.909751 -8.171356 -1.0177212 -0.15261437 -6.059971 5.076675 1.1786164 -3.83122 4.399498 4.7985973 8.365128 2.6977165 -1.0257425 -6.1577783 -0.9892653 6.134924 -10.68076 4.418694 -8.057026 -0.78980285 -8.949688 -11.530768 3.8175895 -10.854458 2.1823041 2.9209878 4.3029127 1.3872558 3.7886925 3.0226705 -2.9321594 -0.44519442 18.211164 12.8339615 -3.6743824 7.758109 7.865138 1.0721607 -5.2582564 -13.186535 -9.640544 -10.274076 9.086059 7.482882 -10.357764 3.4880588 1.0978602 12.265168 0.5821041 2.5757627 3.438767 11.498045 -2.3744526 2.3885734 -6.7226243 4.843199 0.5056155 3.0821013 7.4592266	Semicochliodinol B is a bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a prenyl group at position 6. Isolated from the culture broth of Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has a role as a metabolite, an epidermal growth factor receptor antagonist and a HIV protease inhibitor. It is a bisindole alkaloid and a member of dihydroxy-1,4-benzoquinones.
24779341	8.574696 15.746486 4.810051 -13.159328 4.7968636 -11.466492 -10.308748 6.2291937 -17.671272 12.706743 26.422432 -15.650664 7.278639 3.8423133 1.9432833 -9.401708 2.9770408 13.906323 -27.370691 3.5742073 -6.6792274 -6.551422 0.6172348 -21.7653 -13.059825 15.246073 0.39207065 25.591642 -12.444865 -14.447426 0.7291088 -12.465001 -8.293233 10.057182 26.121925 16.054815 -4.8513913 29.790169 -2.434663 12.071209 -1.7595179 -21.030067 -6.563657 -6.8915687 -22.68906 4.571903 1.5013764 2.7784703 -3.892864 8.991701 21.29947 8.599208 17.13918 9.559009 11.58698 -16.811605 -1.1043441 -0.7149402 -2.389712 -11.121181 -0.65370804 -23.461546 1.9901831 28.276045 10.159509 3.4655676 3.158678 -4.112898 12.107651 -16.421799 4.155583 -3.0574665 -10.468021 9.934476 -1.9421248 8.277577 -9.254479 17.574982 7.456753 7.2204237 -10.854569 0.43038535 3.2643924 18.94615 3.6014888 -0.9875741 5.187383 4.3635035 28.651571 -16.287302 2.6920166 9.526098 18.455996 -7.38688 -6.2428465 -0.6623287 5.0356946 0.26839706 10.661479 14.421573 12.8130665 7.734195 -10.061635 -1.601093 -22.928284 11.2574 2.7223885 -2.1510284 11.408854 23.389044 -14.254864 5.233542 -25.449097 -7.592559 4.8221617 8.606611 -13.570408 12.455821 14.669813 19.62525 32.595142 2.403363 -5.778657 1.6136944 17.613785 -47.166416 25.01468 32.028774 -4.2004123 24.213642 24.57321 -19.178596 -11.264482 9.584295 18.713032 -4.950092 11.353575 3.0997663 29.254932 6.857465 -11.252726 1.9879451 4.428459 9.276905 25.754025 -34.375164 -6.8672605 28.273249 -20.210962 -0.41698405 4.8865094 -1.1173464 -22.64345 4.349597 -10.391736 8.901036 4.734572 24.558382 35.47863 -5.7083874 -22.002098 12.020319 -10.951728 -14.342067 23.440535 1.4229482 8.220429 24.31057 -10.156882 16.486288 9.777298 21.394695 -1.2958912 5.6833544 -2.4565175 1.2324927 34.208836 7.7771525 -19.464634 -19.951405 1.0412635 7.2857914 -10.765926 -4.5253153 16.888248 7.4159393 -8.592174 0.4320519 10.107945 16.469412 7.2784233 29.421108 -1.1372359 -3.7254567 3.0188293 7.152256 7.762712 12.378705 10.884354 6.2805533 -9.815363 0.448672 6.468457 2.7751954 11.062868 -11.133264 1.189053 -7.465485 4.494847 -0.4373994 -11.937104 0.24322197 12.877959 -20.653898 0.8477465 -3.074369 -3.0660965 -6.5361147 19.839592 -8.532816 -8.877182 18.45362 -13.755989 7.229768 -39.016407 5.4065223 -17.171413 -4.1178355 -9.822296 12.988846 10.311702 7.457903 -6.836645 -14.401906 7.1018715 1.4681168 26.930502 -4.168435 -17.033054 -6.6737223 -2.910281 -3.1371894 7.4590793 -8.462849 4.849644 9.563515 -0.70003027 -1.0277736 -6.9278474 24.036663 14.4171295 4.3923635 0.6097032 2.28909 7.399735 -8.5534725 16.699831 -12.595501 -18.35652 -12.53972 10.270434 -11.085634 -4.9970636 -12.535747 15.359137 1.0161437 9.127917 -12.194793 18.381466 -7.086184 -12.975849 -4.962496 4.3381705 3.3504386 2.28913 30.425022 -4.560831 -6.297184 18.568357 -10.394473 -9.730499 3.6770403 -11.445349 1.168989 18.787943 14.46896 6.3874717 -9.8764515 13.254974 12.977276 14.498152 6.802568 13.427693 -4.183966 14.281963 -10.018867 3.058092 5.4103146 4.8810396 8.957225	1-octadecyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-40:6 in which the alkyl and the acyl groups at positions 1 and 2 are octadecyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine O-40:6 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
91861066	-2.9532306 12.824915 7.7056723 -0.07781422 1.3148804 -32.956497 3.1977713 -1.0378182 20.395615 6.408075 -2.0606482 -9.226907 -16.608387 13.703594 8.677608 -4.6121078 8.789905 -13.166728 -39.85211 18.600468 -8.945193 -22.583792 -17.574251 -7.9368277 -15.516135 4.284551 2.85746 9.212513 2.8561316 -8.101252 3.4381232 -2.0514936 5.281658 13.901291 28.704374 -1.3350059 -8.477732 15.830916 3.4060657 -0.5003519 -19.464546 4.7942386 -3.7026494 2.2609417 -4.292441 1.2680078 -1.6367114 11.618867 -1.5263754 33.876312 10.633703 -4.9089108 15.782377 0.8107625 23.590483 0.8547554 -6.9118633 14.731759 -6.2765727 -3.3095827 6.0612273 -12.41346 0.3754573 8.990694 -8.627399 -1.7989401 5.4701195 7.4103274 -2.7255683 -13.478138 1.0775297 7.813518 -12.9081955 7.7482343 1.4945023 -10.764748 -25.415743 19.279572 -2.715137 3.057198 -11.848807 -11.496434 -7.9159904 3.7347429 7.6197853 -1.8535136 15.786265 4.42183 11.525041 -6.1528225 -0.72699094 -1.8719753 -1.2946856 2.9150052 -1.336434 -9.361724 13.024199 6.1188827 0.04943697 -5.7578216 14.708302 -0.85988986 -22.019598 -0.26446077 15.926317 7.793752 0.09621611 4.6103115 3.3390965 5.423632 -10.873136 10.86432 9.082271 -4.570555 23.84117 -15.662413 -7.991629 7.004739 17.035805 12.874714 16.178808 5.3934555 -20.285938 -5.726051 8.693702 -31.388216 23.912643 12.150272 -20.479832 12.092565 -0.9688283 5.7257137 -17.210846 24.46628 34.97885 8.226694 9.964872 -5.4195943 22.412794 21.522411 -14.606801 0.88263583 7.75216 5.8849473 35.686394 -9.690501 -13.555618 24.937141 -20.499651 4.602424 16.171011 6.652621 -15.024206 5.123371 -0.9964143 11.102664 29.755753 15.903542 30.62675 -6.761364 -27.957138 2.224455 -12.817649 -0.6791207 9.373082 -3.7660222 46.522453 10.704344 -15.379514 -0.6245972 12.469879 17.683905 13.0342245 -5.2583923 -5.117986 2.6165621 18.700722 18.06456 -3.9357371 -1.2459052 -18.406136 3.9581413 -15.898883 -0.53927976 1.7786124 -6.9686713 7.3057547 -14.57289 5.1446257 -2.5169497 10.00444 8.729272 2.9579327 11.7399645 0.8580707 13.237677 2.2417865 1.5262408 2.8872228 3.4446874 3.3055413 -1.4865925 9.11492 20.938547 9.643394 -1.6904619 -5.5586653 0.96364945 -0.49356186 13.987791 3.7842927 -3.4505253 -13.688565 -6.745459 -9.260906 12.679596 -2.9914997 1.334461 8.055072 -11.876142 -4.576685 -4.3010306 0.796154 15.649621 -5.801344 -17.049202 -15.667812 3.5241401 9.086023 6.0385585 1.3646517 4.1056604 6.094037 4.3634315 -4.9989223 1.218376 19.175863 -0.953997 -21.941769 -9.612536 -7.0578084 -4.1375575 -1.8006886 -2.140705 14.375237 4.960297 1.8838838 -11.522267 -3.614834 -3.3691833 5.003095 5.1831913 -11.665531 8.995029 12.766243 14.307692 -0.7316272 -24.485895 -11.813804 6.5848794 -13.009221 -10.223436 5.2553124 -0.6763714 3.1598206 -7.4093366 12.271294 7.3814707 14.716239 -2.0117643 1.7520552 1.8333509 0.4583402 0.53565496 25.480259 24.43729 -1.2333455 -11.379482 11.2668 9.939504 2.8483264 -6.273565 2.2248704 -0.68142384 16.214691 -14.3807335 -10.248851 -7.757 19.869768 6.382077 5.28846 -8.240838 28.012623 -1.4528577 7.5964446 -22.294195 -2.9308352 -6.5881705 13.141099 5.94512	Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-Manp is a mannotetrose comprising beta-D-mannopyranose, beta-D-mannopyranose, alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->2) glycosidic linkages. It derives from a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp and a beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp.
56959	2.4406266 10.195717 -2.580194 -8.156825 0.101244286 -5.060408 -11.360993 5.2330265 -5.779921 2.4889572 9.375008 -8.7578535 -0.6664717 11.0746 2.4356751 -3.0055182 6.4971104 1.8450098 -11.76886 7.3870325 -5.448075 -0.7822521 -4.854334 -10.472969 0.006716028 -0.17253439 0.74814487 12.370098 -5.2938595 -7.105709 1.7720889 -1.2697532 0.8314915 6.6274805 0.6177181 6.650394 3.8218527 6.247891 -3.3504167 -0.7854788 -5.3149953 1.2869066 4.571741 -5.5308123 -3.2813396 -1.6731756 8.172967 -6.687643 0.10119884 3.727804 8.543299 0.09913677 3.6779344 1.9832116 -2.8077543 -1.0403094 -0.79308224 -3.6430638 -6.2082896 -2.1815562 1.8574964 -3.4138227 -0.35347718 6.2953267 -1.5522165 1.1263797 -1.0217 -1.4255059 0.4821529 4.0199924 1.3158834 2.5647922 -4.032839 0.19508462 -3.1488478 -0.27696455 -2.8379135 9.84394 9.6252 10.857933 -3.575886 -6.892497 1.9953504 3.8829765 1.137931 -5.999492 2.4307647 0.11157796 14.410017 -5.29161 -3.9875998 -4.858009 -0.9906636 1.7752606 -0.5445039 7.0371833 -3.0809603 0.43926644 -5.8948345 2.9531827 -1.511798 -7.875525 -8.47906 -4.2436185 1.8883173 1.7730289 -1.2795991 -7.518757 1.0188953 5.212565 -3.547168 -4.6861973 -7.1833496 -1.2229301 10.730761 -5.4274583 1.1895009 3.5217423 1.2010502 6.4073415 2.5386078 -0.48157793 -6.30044 0.8060058 9.036084 -12.06362 9.71145 9.269653 0.07654819 4.680383 7.3978653 0.20542079 -13.95798 7.3672385 9.634735 2.3067126 -1.4082032 -1.2199423 6.556501 6.4202685 -4.190523 -2.2866292 -0.60491717 4.539233 12.679437 -10.63079 -3.9516778 7.706063 -7.023095 3.1198874 8.616712 -4.2849865 -11.419445 1.7893403 -3.0448456 1.2773459 4.9769464 3.9390516 5.9599934 -7.966642 -6.9086204 -3.0573616 -11.86471 -5.325801 5.261357 -6.881562 14.077966 7.6378765 -4.099088 -1.2958465 -0.42871344 -1.0437278 8.029183 -3.1481912 3.4315903 -2.8873727 6.8366795 5.614945 -10.032884 -2.3021975 9.419549 1.212604 -5.762841 1.6819925 5.840556 1.4909335 -5.2996335 5.6291194 -2.500747 4.608843 7.884294 -1.5255715 1.2158978 -3.6768355 -6.756 -1.6744509 -0.7205469 -1.632448 1.0404514 -0.0074558705 2.6644106 -7.343098 1.6964679 2.9944801 2.046728 1.9519135 1.5235853 -3.3258755 4.4723253 6.0580378 0.7006601 5.016264 1.4329278 2.6188228 5.4680486 -0.37601072 -2.2769587 0.93897724 -0.22799778 -1.9640203 6.560122 -6.910132 -8.581369 -4.0112348 -11.980151 -1.7784094 5.952288 -2.068027 -1.4776846 -1.851903 1.4282677 8.433093 0.11245474 -4.8044477 0.031770267 0.5624696 -0.8138064 2.1750507 -0.5117647 -2.4811552 2.9985633 -6.555124 -5.5884843 -2.463679 -0.6517764 -3.1720116 2.5385196 1.1054118 -6.567792 5.687409 5.9867525 8.456953 9.559898 -2.0633368 -6.685978 -0.5525183 5.315741 -5.9235797 -0.027412167 -9.095786 -1.1490649 -3.768619 -5.2817507 5.404382 -5.368384 -1.2820913 -4.1087112 -0.4137194 1.7890753 3.982826 0.6880609 -1.3649292 0.24119608 6.5249014 14.193531 -5.66447 -0.6160008 2.0598524 -2.7170286 -0.8252614 -10.709817 -6.2145023 -7.4597096 5.8181205 6.941688 -3.1175888 4.7917194 -0.04589212 6.0367455 -2.2815967 2.9866583 -1.016147 12.993901 -7.035348 1.74818 -9.494066 -0.58745176 0.9304483 0.39742053 6.163049	N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide is an aromatic amide obtained by formal condensation of the carboxy group of 2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetic acid with the amino group of 2,6-dimethylaniline. It is a monocarboxylic acid amide, an aromatic amide, a N-alkylpiperazine, a secondary alcohol and a monomethoxybenzene.
11829053	2.4148123 14.700937 -4.2593536 -9.378196 -13.502096 -21.442883 -12.217216 1.5372951 8.8990345 10.828909 15.452565 -5.2245812 0.09717458 12.787116 6.1038375 -6.3286653 17.935673 -2.4918342 -28.739193 7.895082 0.49609894 -20.949234 -13.708244 -2.5215702 -12.579226 -10.411501 0.6673311 24.348475 1.4874907 -17.207695 3.8187177 -8.412738 -2.6473413 10.501484 17.806698 1.7013533 2.215556 14.619981 3.7782063 -3.9821718 -7.3080473 20.303743 11.918944 -16.480171 -6.366997 -13.6850815 3.077157 1.1805836 -1.9169914 14.662343 21.65055 -9.974465 10.144066 7.2394133 9.497878 4.7284055 -11.048062 1.1556534 -9.83051 -0.048498202 9.844815 -7.551394 -3.4718294 23.531998 -14.695784 7.824468 12.913931 1.4730306 6.767742 2.550635 -6.8086505 7.5000606 -17.582178 3.7149892 1.3543878 -1.2027552 -23.495724 21.3405 8.8301325 19.104036 -10.620646 -5.4090323 0.98107564 15.516976 -0.51827693 -12.053739 7.3673983 -7.555657 26.316252 -7.3544054 -2.2140033 -5.094399 -5.8888655 7.2910423 -8.173632 3.1949956 11.698169 4.1413965 -7.0523686 -10.40816 3.6727488 -16.680828 -17.233078 -6.2216024 8.08448 6.6402 -3.659934 -23.253977 -3.1151547 12.543672 -6.831223 -0.57943773 -5.9031205 -6.144998 23.024302 -9.134144 1.9073031 8.564765 10.770849 16.329584 1.0068024 0.74793893 -4.3849263 -4.018971 16.206083 -28.705702 25.25123 15.199916 -0.57317317 18.288038 9.04517 6.350065 -26.631798 19.090805 28.722765 10.877728 0.14525357 -2.323507 22.272999 23.511633 -5.6209545 -3.8578405 -7.6860104 6.3638067 18.927454 -26.680552 -9.245278 11.2651825 -16.493307 -3.8668547 4.4146357 -0.72551537 -27.345161 8.083886 8.058948 -1.2121923 14.932041 8.751575 19.754694 -17.312574 -20.511993 3.5759294 -8.916033 -10.838091 -4.449702 -4.8783956 35.93844 17.847643 -28.696487 -3.5896816 9.603753 17.538988 9.255228 10.420763 -7.0787125 -9.15501 11.655994 20.395252 -10.226634 -2.9610996 0.60696423 0.5376575 -24.78295 -0.680577 2.0013456 -0.46060878 -18.473314 11.091286 0.16223255 0.6138493 17.97696 7.517165 5.4073095 -2.912243 6.897511 -5.961272 22.565168 0.34670356 0.73921734 7.741175 -3.5418615 -9.287067 4.4329686 22.517494 5.137864 5.6758256 13.675643 1.8424095 14.088395 14.148472 0.9510899 -1.5588471 -2.3415575 -13.809657 5.6472206 10.19378 -3.1249769 -0.24467084 7.726672 7.899361 5.4764857 -8.562484 -14.680244 4.3000727 -11.113202 -4.5582585 0.8086956 6.13976 7.414793 7.0616517 9.026565 13.077784 3.7328863 -4.9582014 -0.32872307 8.511141 3.0692477 -1.3052889 -13.150995 -12.512281 -3.619521 1.6355597 -12.930258 2.5650826 -3.5707812 -11.36256 3.3247337 4.202999 -12.8159485 -8.392503 8.301281 8.0253935 -3.017086 -1.4337972 -3.992831 8.622968 0.9302537 -8.896856 4.413865 -0.6427554 -8.514447 -5.3136396 -5.4193764 -1.7742829 -11.531245 -4.309397 -7.0695357 5.015973 8.227827 -2.500227 2.9631464 -9.639916 3.6663206 24.538689 18.536858 -4.8466973 -2.747212 3.0119872 -3.1015341 -0.8985178 -25.093517 -8.255623 -7.1326756 13.633421 5.1724253 -10.6690855 -2.3244057 -6.3618207 14.891306 4.4767337 15.704679 -1.5108151 27.158884 -1.7385757 -0.6671581 -29.031195 2.475913 -5.175353 5.7937527 16.585344	Wilfornine A is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
44260127	7.1160946 10.697083 4.651542 -15.34469 8.744865 -11.785967 -5.4457874 12.727413 -12.134205 7.725185 15.8670025 -17.624763 3.1267006 -2.0136282 -1.8145856 -10.288258 -4.9523454 11.510883 -24.249596 0.082372606 -12.915376 -11.783267 -1.7462034 -26.062826 -9.429104 18.601393 0.9602038 19.712973 -13.116306 -13.984126 2.1017606 -11.653301 -2.763007 12.488195 16.816492 14.521691 -10.136111 32.408173 -5.447951 14.8033495 -6.0505805 -19.746267 -3.4768922 -5.1756587 -23.307224 1.3777423 -1.9810231 4.60159 -1.3328861 10.477543 17.815874 6.1661463 15.171919 9.497547 13.585113 -17.320274 3.4615364 -2.0157006 -0.6984385 -9.94148 -2.379401 -23.882404 5.7219167 26.302755 12.706598 2.5152705 -0.2889253 -4.4371147 7.843124 -7.2825203 -1.001478 -2.7935636 -11.377912 13.421023 -3.3076777 4.026715 -6.841436 11.648944 2.9475014 5.547333 -14.761308 -3.4796007 1.0323719 14.836371 3.0703068 -1.573049 9.761202 7.2217107 27.293434 -11.118558 3.0132198 13.456737 13.950446 -4.5175285 -1.1493025 0.50845224 6.150289 0.029971248 12.164216 17.848673 13.10601 11.640099 -9.30201 -1.0931728 -20.510508 9.588647 3.2550087 0.77195084 10.429195 22.715378 -14.427674 9.715823 -20.227932 -3.9149184 7.333346 2.5484178 -5.2990055 8.503947 13.241181 20.522192 27.764055 7.2332706 -17.46686 0.9788837 10.149225 -38.3063 19.796078 26.928553 2.3584125 16.543535 24.786554 -15.609527 -9.67759 9.4998665 15.27992 -4.706293 11.788743 4.8098745 30.627348 -0.9652467 -13.664262 3.6321034 2.6480098 11.273072 26.73594 -32.744453 -8.470522 26.608334 -19.818378 1.9336635 8.944143 -0.5281856 -18.613708 6.1394663 -12.879666 9.4996805 10.665252 24.544691 33.346184 -2.173328 -19.983639 8.542626 -14.875383 -16.892548 19.795004 1.4346029 12.032406 21.433537 -10.302018 16.422506 11.629576 23.789087 -2.0687995 1.939512 -5.7433057 -2.128971 34.999557 11.632975 -25.187561 -29.576006 2.3909352 5.1697984 -11.746143 -1.6287779 16.731499 10.48928 -6.57775 1.5513778 10.667878 19.217802 8.985712 29.851248 -6.3810053 -3.790605 -0.96383643 2.8445017 1.215558 14.720407 10.2577505 3.2111151 -15.327634 -3.4624748 7.4987903 6.5498962 7.127713 -13.996602 1.2629082 -0.6629403 3.1111593 2.2454596 -9.419395 -2.9878457 9.860409 -18.862316 -2.3825135 0.39287397 -13.563463 -0.40221828 20.80909 -7.8170066 -7.678481 12.888674 -10.890158 7.8942595 -37.680313 1.4609119 -12.751152 -1.0519578 -11.72102 16.53046 1.5723398 6.0773654 -12.046845 -10.875985 4.1700125 -0.43471587 24.095625 -0.13155676 -11.435999 1.4720325 -1.5883188 -6.248329 8.747476 -8.427777 10.133262 8.362912 3.7316563 -5.444876 -7.278994 16.939056 10.943615 1.5873517 0.78019845 5.3022532 2.8890004 -6.42671 12.634816 -15.647934 -15.351885 -10.894183 6.3646555 -12.191425 -2.4295855 -11.693338 16.588154 -0.53621346 3.401794 -14.030436 17.356968 -7.722157 -12.123992 -6.998313 5.1360197 3.5223792 4.679804 24.989275 -7.9824243 -10.393158 15.805971 -9.508629 -8.068606 -3.6607454 -8.789668 -2.8409429 19.911135 8.375435 4.939728 -1.8013134 13.269766 10.874713 19.781713 6.9590616 13.150265 -3.4519181 10.115918 -15.746724 6.2059317 4.223929 10.115342 11.506746	N-lignoceroylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as lignoceroyl (tetracosanoyl). It has a role as a mouse metabolite. It is a sphingomyelin 42:1 and a sphingomyelin d18:1. It derives from a tetracosanoic acid.
656612	0.6821717 4.959033 -3.9287515 -1.5045419 -1.3409064 -5.4847574 -8.736596 -1.3011879 0.9685832 1.022705 4.2685156 -2.7178767 -1.9164296 6.962609 -2.6453056 -1.4221073 11.70966 -1.6217718 -11.541621 4.932418 -5.468606 -5.491414 0.7303072 -6.144478 -5.5032415 -1.2434549 2.7851005 7.8808866 4.325526 0.061547533 -2.0741973 1.9922842 4.8233194 7.9234915 2.0086155 1.6183245 7.8872724 1.8648918 -1.0816286 -3.3256855 -4.3227167 1.0087192 4.2734365 -9.879574 -3.9943519 -4.307221 0.6799495 -5.813944 1.114859 0.07063202 6.513729 2.099939 5.198428 4.3499312 -0.64697605 7.4780655 -0.80870736 -5.785713 -3.6398187 -3.3742754 3.7967525 -0.506714 -2.3801289 5.8590255 -0.67901695 1.3043134 5.254517 3.3345785 5.1946597 3.2859595 -0.535285 6.438481 -5.5757813 -1.7227348 -4.741207 -4.3396325 0.8237957 6.8709145 11.005253 4.082597 2.9932134 -3.666043 -2.279824 0.41130194 2.8261003 -5.7773023 -0.5266451 3.210853 12.37641 -2.0310392 -5.133803 -7.551044 2.5779312 0.23720244 -3.3636122 2.3439815 4.3286476 -1.6610603 -5.0151196 2.5570278 9.366931 -7.9429865 -4.7202606 -4.206222 -0.7032326 7.1482263 0.28873453 0.7033842 -2.768845 6.4729123 -3.5948284 2.2177918 -0.71086025 -3.4986157 -0.3202498 -7.403001 -2.8343437 2.2016215 1.0320215 4.850815 7.559633 -7.1696234 -4.5785446 -2.4574015 3.150179 -7.5296006 11.401095 3.360049 -1.2481717 5.029305 7.453257 -3.4566698 -12.124781 7.950583 14.006948 7.4814086 -0.028974712 -0.7890238 6.2386384 4.845083 -1.275874 1.6023742 0.13589576 4.841039 6.0426073 -16.812056 -6.3087277 4.7224216 -5.988964 0.5105336 -0.6263188 -4.5705147 -5.2115846 4.257784 -0.27774882 -1.2587856 9.816916 6.503861 0.86021066 -6.3900304 -4.8355584 -0.47425592 -0.22220102 -3.6118855 -4.312751 -4.6175857 14.092502 1.0591613 -6.114092 -0.32579488 -1.9199142 0.46895352 10.67961 -0.4638545 5.1666207 -8.453364 4.8262997 -2.2619603 -1.2940983 3.291079 6.6236153 2.278604 -5.2257605 -5.016165 7.3466315 0.60696936 -11.023332 3.8624291 5.444283 2.3194046 9.919475 2.740593 0.81920964 -5.874108 0.48854572 -4.7086253 6.318675 -3.9613233 -1.6874936 4.7183704 1.2500908 0.1853503 0.41946715 3.8967128 -2.49055 0.79691434 -1.2632585 -0.9675721 6.239178 1.3351045 -6.645526 7.1795645 3.907657 -1.491419 9.848156 1.0657613 -4.4113994 0.3736897 -3.0941193 2.6312847 5.942778 -4.381754 -9.243939 0.51349866 -6.8205123 -1.0608608 3.0112667 -2.0242438 4.8140745 -0.5626747 6.233104 11.598208 1.6575673 -5.530067 -1.1273009 5.442482 1.4721817 1.6977012 -2.2696617 -0.88148904 1.2871019 -0.7400218 -6.045344 8.2562 -2.2695334 -3.6119149 5.896679 5.8636928 -6.794691 -2.6079998 1.7182719 3.62217 3.343261 -2.276608 -5.5682044 1.2052239 6.1627727 -5.932475 6.6437798 -4.575279 -4.812765 -1.8133036 -0.81856966 2.5543404 -6.4556704 -3.9327164 1.0108731 0.6260241 -0.06823297 -3.3202548 4.5927963 -0.25654995 6.4234033 8.410864 10.854266 -1.6130409 -1.1419199 3.1982062 -2.5395007 -0.7091943 -10.657746 0.8294855 -6.008894 2.7729526 -1.0366157 1.5839387 -2.8531034 -4.693453 0.8898979 0.5983064 4.871958 2.8934338 8.190779 -0.14726222 4.011763 -8.716785 5.286923 7.0490203 2.6925607 5.319324	Transfluthrin is a carboxylic ester obtained by formal condensation of 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and 2,3,5,6-tetrafluorobenzyl alcohol. It has a role as a pyrethroid ester insecticide. It is a carboxylic ester, a member of cyclopropanes, an organochlorine compound and an organofluorine compound. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.
91851302	-4.733757 7.7640524 4.3381677 -5.826432 -2.5440989 -16.961836 -0.7202935 -0.03394129 4.0522285 3.058648 4.6013255 -6.1839523 -6.4298267 2.0790055 1.2901918 -1.3806906 1.8993363 -6.759515 -18.689087 8.561945 -7.576354 -12.520273 -7.6697845 -6.320437 -5.6044736 1.7368989 4.4555364 5.644738 0.4686433 -8.195293 3.8002574 -5.3924065 -0.25334382 7.5325017 11.932904 4.669663 -4.4364576 8.635303 0.678818 2.6322026 -5.9364033 1.3091465 -2.329113 -1.3733346 -4.6448207 -0.39979443 -0.6416877 7.645468 -1.7561382 16.603024 8.001138 -0.31398064 7.407239 2.545683 11.365849 -0.7462187 1.569432 8.602331 -3.02362 -4.0343485 2.3190138 -7.549131 7.122434 6.4186487 -6.4976516 2.3070662 7.0692124 1.5504968 -1.0362592 -2.7141576 0.7653987 6.220644 -9.635533 1.6108649 -4.2551193 -3.2812288 -12.66414 6.708008 0.3425174 3.9531267 -10.567837 -5.9477744 -3.72962 4.735484 6.333132 -5.426196 7.228705 4.546602 11.310614 -0.78518975 -1.7437518 -1.9120078 -0.67891216 4.8074036 -0.15108705 1.5049268 4.4793925 3.5086882 -1.976297 -0.9338204 8.661065 0.1394023 -9.806469 -4.3093534 3.1853027 -1.7616783 -5.459425 4.681646 0.806366 4.6476526 -6.8922815 -1.1509783 -2.4259717 -2.0250552 10.208354 -7.6570654 -4.422342 7.1466684 6.62629 7.879923 6.2159276 4.4232965 -9.440286 -1.6673832 5.4892282 -12.747478 14.043815 11.588168 -8.31874 6.293233 3.158659 6.631148 -11.758952 13.101654 15.17571 0.096379474 -0.06384579 -2.4738572 19.217876 7.318535 -6.711645 -1.8587965 2.839173 6.935673 18.434961 -12.532239 -4.31672 12.950748 -9.864049 0.9134774 4.7941933 2.5615702 -11.524191 5.582617 2.170836 2.62226 12.762617 8.719316 16.740084 -4.6710076 -14.762726 -0.39965165 -6.9274063 -4.8586273 4.7671876 -1.684336 20.213552 4.829867 -8.213465 4.0452967 4.6504602 10.784818 6.367044 -2.022099 -4.1008244 -0.7966568 16.66831 15.447377 -6.73589 -8.924536 -5.572026 -0.38980675 -8.779188 4.338694 2.8883438 -0.623744 1.3439107 -3.0738695 5.3601737 2.8314028 7.5464954 6.419849 2.1309445 1.0268428 1.3306615 4.440504 3.793604 3.0225825 2.4246597 0.4018038 -0.7229004 -0.026591266 5.0049896 9.65036 4.406618 -1.397351 -0.84002835 0.8845544 1.3179796 4.27606 3.77211 -2.8014638 -4.0302167 -1.6035271 -3.65525 8.198692 -4.3958216 0.52423716 6.7688804 -3.302267 -1.3692442 3.0096843 -2.112295 8.458842 -6.7838793 -3.8864758 -6.981828 5.5330596 -2.3682103 7.760432 0.108588845 2.0944085 -2.5304456 0.082131535 1.8356693 -1.360845 6.141022 0.90344715 -11.947676 -4.21344 0.1526194 -0.15867165 1.1898148 -4.782446 9.418293 1.767907 -1.7854116 -4.620933 -4.047394 1.6615741 5.657853 4.1793365 -1.7349007 5.264155 3.618074 0.6199311 2.7868078 -9.019602 -3.0781891 3.6100469 -1.3533641 -6.417636 1.7091768 -1.5224233 1.9596553 -0.93118787 5.228279 4.6156898 9.85207 -5.8052135 0.60830885 -0.6009917 -1.3114188 1.367219 13.065286 12.066892 -2.5486097 -5.674046 4.7514324 4.4837956 -2.5395992 1.1845548 2.8216994 2.1880522 11.637464 -5.274832 -4.060244 0.090475336 10.376638 3.1285214 8.408254 -4.890876 14.864759 -7.2560744 1.2771702 -14.964131 -4.672925 -1.1278074 8.237675 4.191924	2-acetamido-2-deoxy-alpha-D-Galp-(1->3)-2-acetamido-2-deoxy-D-Gal-OH is a glycosyl alditol derivative that is N-acetyl-D-galactosaminitol in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-galactopyranosyl derivative. It derives from a N-acetyl-D-galactosaminitol and a N-acetyl-alpha-D-galactosamine.
53442599	1.8432589 3.4963326 1.6627909 -8.958755 4.877131 -7.1453114 -2.7420068 9.064666 -6.9424496 5.3732285 7.9046664 -11.431786 0.6487571 -5.324748 -0.67985 -7.8326454 -3.4190865 5.861951 -11.895799 0.34627816 -9.811881 -5.906824 -0.8686284 -18.1849 -1.7546148 10.937045 2.2922437 9.50026 -9.887983 -6.940141 -0.47083917 -6.200116 -1.0144943 9.592104 6.586277 8.479747 -7.09372 20.057014 -3.7336524 9.5835285 -4.209952 -12.177196 1.0600492 -0.27303365 -14.149933 -0.070566654 -2.0931377 2.9914212 -2.2559881 10.051044 7.969916 6.285119 8.400265 7.9702725 4.7933135 -7.78193 1.2736347 -0.77823454 0.9993007 -5.0034757 -1.1152339 -11.798152 1.9623121 13.452817 6.1865892 0.24544762 -1.2456874 -1.4270753 3.6037407 -1.6715322 0.3010011 -3.763389 -4.7326527 7.7445207 -2.7143376 -1.7658943 -1.4254636 7.7335167 2.8564262 3.332227 -7.7762313 -4.4592724 -1.0267547 9.446921 3.09567 -0.74148196 1.5947444 4.499616 15.150531 -6.5166006 3.5207553 8.92817 5.192305 0.6579448 1.6699294 -1.7675309 4.08018 -2.078631 5.4551635 11.535571 3.7147577 7.616753 -7.5155196 1.3548185 -10.164226 6.821915 1.1560639 1.2128866 5.285799 12.271363 -10.36201 8.234524 -8.615911 -2.6084957 2.333715 -1.4855129 -0.5533153 5.315135 4.443229 15.606856 15.235208 4.931533 -10.713232 -2.925054 5.3927073 -16.885197 9.627755 10.478681 2.65548 8.796188 15.695194 -10.001444 -3.6539571 6.626925 7.493943 -4.3492155 7.744953 2.5360122 16.881264 -0.656488 -9.751487 1.5193806 1.7671825 6.3659124 15.31135 -17.610256 -8.38188 14.563635 -9.862912 1.6800424 6.307507 -2.575026 -4.1842585 2.7862942 -8.014636 4.438139 8.702724 11.80403 18.32126 -0.5716639 -11.740889 1.918842 -9.725748 -7.864779 10.4335575 0.64843506 7.2135572 11.350752 -7.44674 7.9841795 5.72496 10.308361 -1.13536 0.9973647 -3.1714168 -0.3889803 18.208435 8.245393 -17.275703 -17.365528 2.5227695 4.093103 -6.2906194 2.9060233 9.850566 8.0204935 -1.9129225 0.8982235 6.6730547 11.495187 4.6580076 16.883461 -3.0806441 0.68671393 -2.114478 0.85317785 2.3770242 9.650322 6.1556416 0.98305154 -10.198798 -5.0978365 6.494092 6.685747 1.3519537 -9.31608 1.0942117 1.7560521 0.22262877 3.041179 -6.4747515 -0.6020038 6.469882 -11.131478 2.2427585 -1.2889664 -10.321935 -3.0927806 8.093865 -4.8089004 -5.1492944 8.103161 -8.342608 6.0189433 -21.1926 0.92101014 -5.6709466 2.6212137 -7.306386 9.915223 -2.1368704 3.7936695 -8.5659685 -5.137635 0.6287677 1.5090419 14.3790655 1.3799093 -5.4871874 2.0906243 -0.3843553 -4.3859916 3.5187757 -2.708414 2.8505201 4.64281 6.781898 -5.286356 -6.1705317 8.751608 8.328773 -0.35461006 -0.32454008 2.5681782 -1.3329647 -4.3314166 7.93448 -9.903572 -8.60873 -6.8668056 2.591352 -8.78679 -0.17817146 -4.2157264 6.90847 -2.3367593 1.7938458 -6.747386 10.321427 -2.86312 -7.022643 -5.316493 2.6417568 5.597573 2.7000866 11.665935 -6.13993 -6.305586 10.0558405 -6.805654 -8.259007 -2.1577682 -3.9463532 -2.426195 14.112248 2.8635302 3.771476 0.6369146 10.638544 6.990278 13.859399 0.77553916 8.095214 0.91408145 3.6280413 -10.026608 7.6834207 0.003748279 8.244429 7.3492928	N-tetracosanoyltaurine is a fatty acid-taurine conjugate derived from tetracosanoic acid. It has a role as a mouse metabolite. It derives from a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoyltaurine(1-).
56927716	2.887167 13.514385 -2.3138697 1.0408323 0.4526949 -15.837034 1.4318615 7.8142557 13.039666 2.9758925 4.056782 -6.8762455 -4.0712476 16.592054 2.8113098 -1.0147406 8.570099 -1.3485857 -25.526892 12.423555 -8.276415 -14.975242 -10.910672 -3.9070895 -10.008775 0.12329386 -0.8125361 11.164593 -1.5655018 -8.450558 0.41878828 0.50361705 4.980064 9.442243 15.890103 3.18525 1.1935463 8.139531 -4.0399017 -4.123296 -6.307709 6.76137 -0.049482316 -6.1711864 -7.5847096 -0.013774555 3.745017 1.4291239 2.0057728 7.5665665 11.099776 -5.8216915 7.3584886 4.8122025 10.871227 -3.6493487 -4.850629 -1.2868395 -8.392141 -2.8849235 2.5968134 -2.9841332 3.0468829 9.151604 -5.9939933 0.40700355 2.3047857 7.489932 4.377413 -4.0959654 1.8468332 5.2440863 -13.189448 4.8041415 1.065589 -2.9761846 -15.269968 11.017634 5.2470145 5.825038 -6.1481447 -8.121717 1.9333553 3.0268867 -2.1557205 -2.5109882 11.298169 2.0006685 9.518733 -8.567253 -3.2984219 0.29676253 3.3068202 1.8649032 -6.5883217 0.9619748 10.080974 -0.5837958 3.11454 -3.3506215 5.706579 -0.5029458 -14.190876 -1.9041464 9.189633 0.21808016 2.0165021 -3.5838566 1.0936354 10.087087 -9.889755 -1.1284969 0.25138593 -1.3630383 13.884705 -5.4562764 -0.81727326 -0.80484176 10.156682 6.317526 9.93181 0.54012936 -18.386133 -4.1134562 8.665635 -16.703768 18.753471 7.6640396 -5.249439 11.345437 5.285202 4.0352225 -16.304436 13.778554 23.351772 3.2745364 12.603927 1.3248821 13.488449 17.723803 -0.48169044 -2.908992 -1.6919551 6.436674 19.960798 -6.16511 -5.353095 18.396763 -13.514166 1.1318125 11.423971 3.4147563 -21.2129 0.113885075 -2.9708695 4.008218 17.291006 10.5421 12.055431 -8.242907 -11.150305 1.3735862 -18.533848 -0.96657836 3.2665644 -7.9066014 24.33397 7.7411714 -12.270622 -4.7052054 7.085678 8.386365 9.8476 -4.50099 -2.2958896 -4.321562 14.32882 8.598966 5.186253 6.342413 -5.7743297 0.9085405 -7.290578 -0.9038304 4.942227 -4.910621 0.665822 -3.4663498 1.5959091 -4.2518644 7.688219 6.869766 3.7267778 -0.35564682 -2.2253814 7.0945554 2.3465655 -4.857153 -4.4820256 1.834691 -3.827289 -7.16508 6.801684 11.52686 7.10139 5.3463507 0.012252107 -4.7585726 5.02949 8.92765 5.8101916 1.532711 -4.7019615 2.4490466 -2.9950342 5.7936506 0.43234253 5.141656 4.1823177 -5.019381 -5.1104026 -9.753043 -4.1109414 5.3052564 -6.3246717 -10.747823 -6.3008437 -2.362011 3.0189161 -4.445895 1.4163835 6.499403 2.5436547 2.0180902 -6.2162347 -1.7989604 9.949047 -1.5700111 -6.1144886 -5.8631487 -0.5276457 -5.7277665 -6.005162 -1.9322324 7.8341064 -1.8345014 2.428266 -3.6673384 -1.0868318 -3.588643 6.426664 5.4553013 -0.7902086 3.6676679 1.496316 8.131479 0.76702625 -14.16908 -4.4079237 2.2996333 -5.958745 -2.9592135 -4.3968916 0.7030087 -0.48561674 -4.1975694 4.5280437 -0.03856124 2.5691004 -0.8461393 3.7523308 2.230469 3.2381215 -4.477564 13.594865 7.7069826 1.1708009 -8.137102 2.0302017 3.592635 0.2508061 -7.9069314 -4.2111163 3.378914 5.8522544 -12.3422365 -4.4677877 -5.1096315 9.317695 0.9737862 -0.93333685 -8.508949 16.063087 -5.706468 0.59249294 -11.563143 -3.314495 -0.17373514 2.6489475 5.9194117	DTDP-3-dehydro-6-deoxy-alpha-D-galactose is a dTDP-sugar having 6-deoxy-alpha-D-galact-3-ulose (3-dehydro-6-deoxy-alpha-D-xylo-hexose) as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of a dTDP-3-dehydro-6-deoxy-alpha-D-galactose(2-).
20803	-1.4013352 11.3503895 -7.04897 -4.6489234 4.974722 -18.296703 -17.656422 8.440437 -14.218203 15.701277 17.911297 -15.33005 0.88015693 14.045978 15.415025 -11.467831 0.47048947 2.219857 -19.804415 7.5008736 -16.252478 -5.9230766 0.19457284 -10.697043 4.230916 -0.43922225 -4.264719 12.811993 -6.8024497 -14.330682 -6.4148436 -5.265437 0.15104824 8.366578 -1.9346573 10.334033 1.7748241 10.16903 0.29551882 -1.5666367 -5.507556 1.026108 7.4400845 -8.528953 -5.494227 -2.8578916 19.275393 -11.141933 -9.044183 9.824608 17.789743 1.6278267 14.645051 10.366039 -3.4348197 -0.07036025 -8.872964 -10.980739 -12.625484 -0.83645153 7.884115 -3.6189713 -3.2028098 -0.6495898 -3.2588923 6.427785 1.5772144 0.00043015927 -2.6739192 5.0143175 1.3265834 -2.9530735 -6.294649 3.468355 -5.6226597 -6.8050947 -6.4854918 12.474303 17.260715 13.446208 9.787105 -8.214669 0.14433064 1.7830784 -2.3433905 -4.109689 2.3940969 -0.5279773 15.316816 -1.124821 2.1723783 -10.096659 -4.331337 -0.88509476 2.3095737 4.828817 6.610558 -3.6926465 -12.912756 1.7736979 -13.665782 -6.049132 -12.211331 -1.1963924 5.6288447 1.7594451 0.71732354 -12.439967 5.156935 6.0362597 -18.11654 -5.83137 -10.199085 -7.025321 10.731403 0.47030032 9.530908 4.108203 -3.1279504 17.05133 10.986175 -6.405051 -10.955515 -8.241743 20.108347 -13.896639 11.748051 10.61649 3.2353928 7.519735 15.860039 -2.5827618 -13.097423 4.6780643 7.408471 7.689262 1.1241356 -14.116676 0.23076853 7.7265925 -9.452513 -0.09655681 0.6741988 3.4808712 22.745893 -8.037415 -3.4711483 3.261969 -9.576736 1.7925118 21.158575 -20.30307 -19.348698 -0.061374202 -6.720059 -3.2228172 6.868691 -2.5993326 2.867533 -9.053773 0.20708445 -1.9753879 -12.770986 -1.2594825 16.398638 -5.4867277 18.132475 8.221133 -12.763994 -5.9532914 7.3336053 1.0086467 13.34626 0.8888701 9.609976 -6.7226286 15.657764 3.7026243 -15.101397 -1.1604424 15.9249 10.322904 -13.011874 -6.2245135 7.3326263 4.6938734 -18.435448 13.575253 -1.996026 1.2175889 15.052308 0.9544784 -0.57509625 0.15408841 -12.168532 -9.360992 11.871025 5.0764637 -2.250136 -0.3539598 -2.9471061 -30.298204 4.7334433 8.599115 2.6859655 5.041471 3.3227272 -4.51377 12.406047 11.010423 -11.3865795 20.86548 7.111646 2.6630247 12.6843605 0.5174086 -5.528131 4.3349676 -4.2045236 -10.087126 2.2814314 -20.201258 -17.062881 -5.3053365 -12.625886 -2.071812 17.356855 -4.6244473 9.466805 -6.6417823 7.20527 25.21282 5.607279 -5.855376 -2.6429868 3.4991052 -2.634152 -0.26482952 1.7203763 -5.608483 0.92393136 -9.593754 -6.8869658 2.9645855 -9.568505 -5.136691 15.052689 -1.9790455 -13.60207 5.30481 2.423959 16.09442 12.820126 -0.68314165 -11.688029 -2.222391 8.146507 -4.042939 0.9861946 -16.845137 2.5776327 -6.078159 -9.1902075 8.422648 -12.262 -4.3919964 -4.8312645 2.529973 2.6798093 15.6558485 4.852422 -5.336981 3.3562317 19.779242 24.526203 -11.943338 8.159061 12.141509 8.248965 -4.1116014 -16.343378 -16.352236 -8.931649 19.623669 16.923126 -6.1475034 14.826226 -3.637255 11.954846 1.8302584 8.3893795 4.026239 14.615717 -5.6423798 6.00748 -7.4118905 5.7643456 4.515045 5.3352103 10.0994005	Guinee green B is an organic sodium salt having 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate. Used as a substitute for Light green SF yellowish in Masson's trichrome, although it is prone to fade. Previously used as a food dye but is now no longer approved. It has a role as a fluorochrome, a food colouring and a histological dye. It contains a Guinee green B(1-).
6992590	-0.4277094 1.015436 1.1291558 -1.9909594 -0.82115793 -1.9818016 -0.5689747 0.00061058253 -0.7500592 0.7518603 1.9998945 -2.1091785 -0.83039427 -0.03696034 -0.5140468 -0.11831542 -1.1119475 -0.43562907 -2.2178762 0.89132875 -2.339823 -1.2563672 -1.6011045 -1.3670689 -0.32589245 0.627549 0.3932818 1.0360546 0.064889655 -1.0682182 0.8860189 -1.9779925 -1.1931868 1.1055462 2.3465624 0.9662551 -0.8481409 1.0936185 0.046546653 0.29589728 -0.38558686 -1.893795 -0.8122548 -0.7396717 -0.8842951 0.29113472 0.57887536 1.083301 -0.20672986 2.5776863 1.8248615 -0.11765282 1.0559216 0.27136976 0.3378971 -0.57099783 1.2217607 0.22098395 -0.74846274 -0.8106668 -0.12311046 -1.4270895 1.456848 2.0132399 -0.87811947 0.27754882 1.0370557 0.3013966 -0.13510032 -0.10291521 -0.72234845 1.2348042 -0.95432806 -0.66044044 -0.9625904 -0.2874046 -1.2209874 1.1824331 0.030597255 1.595712 -0.9437074 -0.09324789 -0.20943016 1.3212188 0.87967515 -1.0085255 1.7021708 0.8932404 1.9564961 0.5267267 -0.21270339 -0.16947873 -0.4142729 -0.09906722 -0.54065 1.3576751 -0.36632675 1.329124 -0.63146895 -0.12927528 0.7423959 0.16329606 -0.8526986 -0.5645851 -0.13866237 -0.5603483 -0.5405134 0.83316296 -0.1544502 0.20874742 -0.8362458 -1.4394642 -0.98394877 -0.12492408 1.4154602 -0.7957607 -0.460809 0.78845155 0.9354308 0.9013724 1.2858176 0.7991611 -1.8047745 0.0971759 0.002258353 -1.5390246 1.7163185 1.9539801 -0.23493776 -0.12816209 1.5344477 0.14736244 -1.4314349 0.7183191 0.730069 0.21043877 0.023991775 0.074011065 3.135615 -0.04317081 -1.5063622 -0.15372545 0.7358886 1.5500984 2.2711983 -2.2960768 -0.018914558 1.819143 -1.2435336 0.70900553 0.23038748 0.5257679 -2.69416 0.4424836 0.6153743 -0.060103685 1.2306243 1.5587952 1.5111176 -0.39588368 -1.0527947 0.15909325 -0.45202217 -1.4523358 0.38932937 -0.6670369 1.9854456 0.3540529 -1.2114205 1.4728885 0.12217018 1.8550261 0.35224673 -0.78997666 -0.55816674 -0.535843 2.4572318 1.8601125 -1.4843824 -2.492272 0.3519403 0.2735922 -0.8065818 0.47610176 0.87678164 -0.26134408 -0.08443026 0.6382508 0.9985292 1.5211802 1.3155683 2.6266415 -0.6782748 -0.60911095 -0.80257475 0.38759404 0.15301731 0.80817986 1.108274 0.71545315 -0.21152683 0.4296924 0.8717896 1.3019049 0.22527075 -0.3400063 0.0025366247 -0.21803257 0.11838671 0.73411286 0.18127576 -0.42046046 -0.7479857 -0.23324367 -0.811097 0.7471304 -0.75745666 0.5574926 1.1817416 -0.5058116 -0.09213613 0.6252058 0.13793555 1.0555482 -1.9983398 -0.33124804 -0.92987007 0.45401734 -1.2159014 1.636617 0.30153513 1.261114 -0.7742986 -0.51272535 1.5207919 -0.75461787 0.86169374 0.3867125 -0.639258 0.09873864 0.15244529 0.25965708 0.6063881 -0.5948548 1.2106838 -0.05723934 -1.5535454 0.24924925 -1.4345075 0.9256468 1.182392 0.6375964 0.29017475 0.5364264 0.83904934 -0.9551742 0.6005758 -2.2088902 0.5250858 0.75479966 -0.0652073 -0.4555342 0.37881944 -0.09582049 0.8989688 0.67379344 1.4674659 0.14893284 2.0631402 -0.30898035 -0.39652473 -0.15338275 -0.6034496 -0.0030149817 2.4742181 0.5981961 0.6156466 -0.23979665 -0.29848844 -0.8233348 -0.79122776 0.35287744 -1.1660156 0.3611438 2.4393265 -0.46714467 -1.068892 0.72597635 1.7353066 0.4671237 1.8792706 0.19663721 1.6627184 -1.9657161 -0.2772764 -2.7088525 -1.0020045 -0.15043022 1.1721164 0.7338025	(S)-2-aminopropan-1-ol(1+) is an ammonium ion resulting from the protonation of the amino group of (S)-2-aminopropan-1-ol. The major species at pH 7.3 according to Marvin ver. 6.2.0. It is a conjugate acid of a (S)-2-aminopropan-1-ol.
53871978	-1.8619365 6.6257277 4.1607985 -0.17200649 0.3072478 -16.9613 1.3838985 -0.9587352 10.265431 3.2160244 -1.5298972 -5.2060213 -8.938187 7.279412 4.303343 -2.046722 4.536753 -6.730452 -20.44531 9.359553 -4.310849 -11.893546 -8.839871 -3.956676 -8.005116 2.254352 1.4025432 4.150985 1.8300245 -4.4102902 1.6096566 -1.0207949 3.0688496 7.464824 14.9651375 -0.20540981 -4.0540557 7.511908 2.0079103 -0.175991 -10.220951 2.2718353 -1.5881753 1.431474 -2.4476259 1.2140735 -0.5097893 5.9930034 -0.70145965 17.634624 5.3451295 -2.391982 7.545639 -0.074615575 11.781975 0.5827099 -3.2090244 7.4340534 -2.4759672 -1.5753939 2.814829 -6.4024005 0.6087975 3.9607713 -4.4622903 -0.8398999 2.3873818 3.7061393 -1.865541 -7.355937 0.7585126 4.503911 -6.5083513 3.594587 0.8721587 -5.4495797 -12.537196 9.982393 -1.9055805 1.2743831 -5.785435 -6.2440147 -4.3004994 2.0140831 3.820345 -0.97143555 8.408208 1.8120627 5.3888845 -3.2554464 -0.29378474 -1.1415484 -0.49015355 1.2980261 -0.24174973 -4.2765594 6.743124 3.9432921 -0.13975155 -3.0092769 7.304933 -0.3774385 -11.239567 -0.20464355 8.008068 4.10525 -0.088651165 2.9590573 1.8351729 2.4161515 -5.712571 5.0585184 5.060071 -2.7320414 12.358153 -8.29111 -3.8291597 3.761562 8.43856 6.4642653 8.319114 2.3963282 -10.538021 -2.7902832 3.7256072 -15.471335 11.836499 6.3519297 -10.887108 6.382564 -0.71939874 3.2092192 -8.865875 11.686415 18.192307 3.9438708 5.406157 -2.781993 11.878258 11.026808 -7.5166903 0.6566113 4.0457926 2.783491 18.34054 -5.004937 -7.497043 12.666913 -10.6559105 2.6999617 8.410317 3.0563402 -8.1115675 2.906859 -0.52597415 5.592955 14.8466625 7.800834 15.376414 -3.9182453 -14.06686 1.3883779 -6.0774035 -0.93116146 4.6659393 -2.00234 23.788229 5.412147 -7.0411763 -0.14603668 6.2170033 9.111576 6.705703 -2.7375593 -2.4849913 1.7006384 9.649293 9.175591 -1.9841021 -0.38996696 -9.262002 1.4523017 -8.28955 -0.06524578 1.0800539 -3.764342 4.045346 -7.497897 2.0563142 -1.184315 5.507556 4.6842637 1.3848293 5.680669 0.01438199 7.0642805 1.3049376 1.0300105 1.4329506 1.4610875 1.5974995 -0.5005601 4.849938 10.577137 4.36758 -0.9620817 -2.9572406 0.5588475 0.016509738 7.0920525 2.2926066 -1.1887981 -7.066721 -3.291377 -4.434589 6.1993356 -1.741936 1.2395333 4.1683645 -5.9942403 -2.2011225 -2.2618246 0.3590635 7.88269 -2.5726714 -8.581153 -8.012828 1.6243412 4.49985 2.6668465 0.72055477 1.7254299 2.8823528 2.645787 -2.5734673 0.4539534 9.701595 -0.12034759 -10.887363 -4.982137 -3.927518 -2.79325 -1.7352145 -0.9453843 7.4737873 2.8763309 0.72958726 -5.5217767 -1.7438712 -1.56428 2.9427946 2.84634 -5.9699764 4.727578 6.8786287 7.5896297 -0.091246046 -12.215892 -6.042897 2.9685059 -6.6504354 -4.7950535 2.8057299 0.23601064 1.3615206 -3.5137243 7.022341 3.1833 7.4657598 -0.9098135 0.63069344 0.86101043 0.118114024 0.68770236 12.655226 13.065828 -0.5036948 -5.4931073 5.5431776 4.8640065 1.2882638 -2.96509 1.3249664 -0.8436138 8.196577 -7.094794 -5.395476 -3.9744766 10.368702 3.7091389 2.742049 -4.158952 14.351568 -0.98687404 3.599179 -11.191531 -1.0897453 -3.277731 7.066002 3.385039	Alpha-D-glucopyranosyl alpha-D-galactopyranoside is a glycosyl glycoside that is alpha-D-galactopyranose in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is a glycosyl glycoside, an alpha-D-glucoside and an alpha-D-galactoside.
3081374	-3.1135902 3.063723 -1.2366617 -2.5749311 1.068564 -10.348871 -2.0854573 1.1820241 1.7920742 1.5121661 5.7582755 -7.5345993 -0.016957805 10.921064 8.570257 2.473413 6.611668 -1.1350788 -13.903736 5.503105 -3.290521 -9.592076 0.6720617 -5.7552404 0.8577374 1.7798284 1.4954749 8.711981 -1.1741103 -1.1623728 0.6796985 -2.3735504 5.374453 6.0401316 2.7599614 2.0107307 0.3091913 2.5985942 0.17426851 -3.4321468 -4.449299 0.9636446 -0.6947283 -6.4316645 2.6141498 -2.7114782 7.1087255 -3.0834198 2.834395 11.771942 5.654022 -0.69063 4.98703 2.4327016 1.3163964 4.365272 -9.780932 -0.393862 -2.3019667 -2.1006985 -2.3293445 -4.564448 -1.7062398 2.4825907 -0.5765449 -3.8930223 2.8900526 3.6920907 -2.50262 2.6967196 4.476932 -0.61648655 -0.956308 1.395804 -1.7889105 -6.5260506 -8.655179 11.607624 8.1809225 5.0153337 1.3640184 -4.9024057 -1.2363065 -1.2167568 1.8468918 -2.172092 0.235693 -3.3349605 10.899577 -3.7867706 -0.2633889 -6.1310444 -1.3785446 0.42061728 1.5419168 1.6103926 3.1896956 2.5987642 -5.435444 -1.0973171 3.8881252 -8.520442 -10.243064 -1.2325557 8.094369 1.6327742 -2.250532 -2.047596 2.936771 -3.1261957 -5.8347673 -0.5081507 0.036006577 -0.26166296 9.46956 -6.281735 -0.107302144 -2.8262823 3.566468 7.9632745 5.819613 0.7395415 -7.120019 -3.5315702 8.235283 -8.8990555 6.4010215 6.225193 -7.453882 3.3131528 0.35856518 2.0949512 -9.13045 -0.3480453 13.584302 7.5920334 -0.44204363 -4.185895 6.795963 8.754158 -4.448349 -1.6429896 -0.6757371 4.5341296 11.884689 -7.722932 -2.8082614 1.6314151 -8.705379 1.6169395 9.241902 -1.9095733 -15.764941 3.6418078 -3.6819112 4.197016 10.252173 1.5897192 0.1998413 -8.216004 -5.3439627 1.0883273 -0.8186296 -3.3278854 7.400707 -2.9204783 15.284326 4.5171447 -3.5736227 -6.8857074 -0.8750211 3.8823981 8.037527 -2.881469 1.29673 -0.83702624 3.7925472 3.1487787 -3.2071064 5.9152517 0.57967806 -2.3501067 -11.862086 -4.0557375 3.83113 -3.9574165 -2.986462 0.3130895 0.1318543 2.536272 4.0731277 0.41716224 1.645889 2.6818295 -7.281351 1.2850074 4.9999948 -3.3698745 -1.3502741 -1.4381245 3.568657 -8.119169 3.9017725 4.8189077 -0.9480294 -2.5321136 -2.1472776 -2.0602517 4.4596863 3.2699404 -0.17283323 5.0222406 -1.8700453 -3.8760216 1.7913139 1.3480903 -0.98423845 3.937549 0.40394768 -5.1497917 2.9844084 -8.451535 -4.3618617 1.1254631 -5.4038 -4.974866 2.8844724 -2.0527534 1.1768829 -4.395069 6.297447 7.2145424 3.8038723 0.18349905 -5.0913177 -0.34961545 -1.4873229 1.5745124 -1.590339 -5.3275743 -0.40318388 -6.0325694 -6.018488 0.5421123 4.607898 -0.8134661 0.43373525 -1.7940506 -1.0547088 0.37613195 2.3736973 8.383076 0.100990206 4.7374945 -1.8720847 0.5587555 1.9998394 -8.657285 -0.85986555 -2.2920494 -1.4517287 -5.8464556 -3.9165144 2.706002 -7.790739 0.22746073 1.617474 1.6621301 1.7121625 4.9715576 3.4925146 -3.2491784 -1.0030537 10.287416 9.128195 0.23937632 4.4415965 4.4647717 3.9122472 0.8871965 -8.997851 -5.721358 -4.0127406 5.4140196 8.633495 -7.88321 0.5550211 -1.817059 8.914592 3.0717 -0.49500117 -1.386456 9.023668 -0.681455 1.8717301 -7.7804117 4.5877986 -5.9583025 4.170719 3.0149157	Flavan-3,3',4,4',5,5',7-heptol is a flavanol that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 4, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group. It is a hydroxyflavan, a member of catechols, a glycol, a member of resorcinols, a secondary alcohol and a polyphenol.
22566435	2.0770266 2.784736 -1.4987266 -0.37729192 -2.682787 -1.8437748 -0.85217893 0.1255592 -0.47578788 0.7416959 0.34414396 -1.2456074 -0.33804134 1.1094159 -2.2358205 -0.21890911 1.4534445 1.1986386 -0.31894666 1.9176122 -3.2521486 -1.0347111 -2.6345153 -1.5582294 -2.079099 0.9513178 0.15288126 2.4814515 -0.5168401 -0.7127681 -0.8058538 -0.4938918 1.274173 2.7827234 3.437338 0.16479722 -0.5459446 -0.5782711 -0.17236292 1.7852898 -1.3425108 0.57737124 1.3901937 0.25160813 -0.7631655 -0.35126546 0.97951794 -0.17971203 -1.7511216 0.064470366 2.3948839 -0.68634766 0.43478343 1.4318379 0.67491734 1.4620793 0.9165865 -0.12338768 -1.6763402 0.5442829 0.77058303 -0.15851441 -0.7692528 0.9599883 -1.1752051 1.0359657 1.2607355 2.6579862 0.5364341 -1.0551417 0.3007943 2.8655946 -1.0889778 -3.0824897 0.74782395 -3.3566008 -2.3420436 2.5661309 2.032394 2.1826134 -1.3098605 -3.7082505 -0.4318453 2.8929093 1.7667572 -1.7790153 0.50104666 0.417269 3.7468407 -1.9911522 0.12350206 -0.821398 -1.963446 2.0722501 -3.037742 2.966537 -0.45670003 -0.95064163 -1.5818866 -0.5809498 0.6242411 -3.953596 -3.3142266 -0.95165825 2.52177 -0.42763087 -2.0322971 -2.536728 -1.7183911 3.146219 -1.7613142 -1.0290976 0.36785907 0.56704533 3.3125148 -1.5798085 0.97469515 -1.177231 2.510201 2.0508866 1.082602 -0.83573115 -3.027247 -2.1743977 2.8016467 -3.2203758 4.912783 1.8120711 0.43884656 3.1746488 2.4222608 -0.22285208 -4.006766 2.0987089 4.802309 1.4463114 3.5390363 1.0871773 3.2559423 2.6934457 -0.11695074 -1.3603222 0.41715088 3.9274056 1.6241776 -0.718729 -1.4129432 3.4486923 -0.20346819 0.1564905 -0.8420321 0.43433052 -3.4101934 -1.1204921 0.58893096 -1.5950366 3.5215096 0.1849404 1.3532829 -2.061903 -2.8527405 1.2485956 -4.274954 -1.438808 -1.4681503 -3.8576152 3.7826138 1.540483 -1.4852319 -1.1741573 -2.12728 0.550502 1.5140886 -0.46872944 -0.35137463 -1.4000958 -0.5768361 3.313314 0.25342542 1.0682998 1.4265682 0.81853354 -2.7333484 -0.31226572 1.5366325 -2.3845968 -0.12550557 1.0286988 0.77791846 0.9617101 4.001215 3.385441 2.9623973 -1.0463756 -2.9550734 1.1505547 2.3123088 0.0011839122 -0.7909225 -0.1846311 0.0963586 -1.7131138 2.3050656 4.0461907 0.7117187 2.0996966 1.7773532 0.011220425 0.13448644 2.89958 1.1707077 -0.016276931 0.2788078 0.09557468 3.5172706 0.5514561 -0.73956496 -3.0734484 -1.308618 1.3178327 2.7085712 -2.874114 -1.5733889 -0.58431584 -1.6839513 -2.7007477 0.4908002 -1.2772032 -2.0587728 -0.53102064 -1.6409479 0.062725276 1.0300384 -0.09217799 1.166265 0.9139586 1.469553 -0.10951422 1.7304282 -0.8137118 -0.118441276 -3.0348563 -2.9119155 0.3745804 -1.3211997 -1.893968 1.9752158 2.077325 -0.37907362 -0.6231555 3.5540755 1.3428521 -0.73127973 1.2602397 -1.1068575 2.5539494 3.0467362 -2.9564252 0.63324875 -1.2300014 -2.0740309 -0.5649555 -2.2523649 0.6669875 -3.4416254 -1.3276687 -0.39380306 -0.14626747 3.1411092 0.88841826 -0.38282016 0.8136947 0.7698157 3.3082943 1.9676453 -1.6790817 0.64874053 -1.5626904 -2.779051 -2.8752372 -3.7443912 -2.217181 -1.6484165 -0.01498422 1.4141814 -3.526553 -2.1790795 -0.415439 2.613486 0.56262517 2.031269 -1.2867478 3.0953646 -0.4809417 -0.47975242 -3.3023124 0.5201906 -1.7619859 0.746075 1.8433297	6-ketopiperidine-2-carboxylate is a monocarboxylic acid anion that is the conjugate base of 6-ketopiperidine-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-ketopiperidine-2-carboxylic acid.
234	-0.41244102 0.62543106 -0.34520692 -0.07058804 -0.90641433 -1.9219146 0.9874351 0.15266381 -0.49254954 1.9543508 3.0870879 -1.7115936 0.48979792 -0.27563578 1.7535878 -1.4127295 0.1580097 -1.4717634 -2.9632158 1.9216633 -1.3506361 -2.0741563 -1.5302017 0.16213758 -1.0810429 0.50176984 -0.54946136 -0.822579 -0.5644853 -1.4821565 -0.9583906 -0.1503489 0.88693553 1.9361982 1.1220858 1.0335745 -0.98284006 0.31052285 1.9832249 1.5095382 -1.1355481 -0.37072837 -0.8381382 0.44464877 -0.26602763 1.7257985 1.8890983 -1.0930908 -3.1708584 0.3221498 2.2377121 0.3062269 0.7238699 1.5269268 1.9020787 2.1735666 -0.6129635 1.271816 -0.87605083 -0.4797619 1.8809446 -1.421354 0.9111709 0.031613637 -1.3314304 1.4067906 0.76653904 0.6816827 -1.7192769 1.1665417 0.6992759 0.3041158 -2.0772479 0.34280875 -0.9659299 -1.2227515 -0.49011308 -1.224278 0.7688719 0.8222457 -0.5790526 -1.4633882 -1.7894111 1.5333108 0.16503228 -1.1982063 0.385258 0.6381974 0.9128161 1.75242 0.23461723 -1.0895058 -0.8648728 1.044051 -0.14519624 0.5053142 2.5341952 -0.9022908 -0.82135963 0.5629015 1.6741979 0.30017024 -1.7397987 -0.20870294 1.1452163 -1.0059271 -0.18518369 1.4717304 0.7996886 0.6174606 -2.6945074 1.0933145 0.62386227 0.061824262 0.2053934 -0.030639287 -0.74326295 -1.2245677 0.38704166 1.1737648 0.8237315 -0.49967027 -1.5351297 -1.4625247 0.5875347 0.15307727 0.62976134 0.84475994 -0.6742161 1.0286292 -0.39858535 0.5578461 -0.6379135 0.4468263 0.6873058 -0.78201926 1.4584404 -1.7966924 2.5663311 -0.1333657 -0.75644815 0.37228996 1.4975725 0.9664019 2.9924922 -0.8833568 -1.4831778 1.7342998 -0.5117725 -0.31081915 0.60073787 -0.74137354 -1.0454742 0.15656772 0.16826732 0.721087 1.9951044 0.5734648 -0.13953385 0.115354985 0.12057219 0.3989623 -1.2470349 1.7860754 1.490727 -0.79971844 3.1418705 0.8464035 -1.4885697 -1.4312263 0.6641766 1.1021627 1.098655 -0.62826335 0.35740122 0.2079193 3.6396713 1.6097556 -1.1197871 -0.64614457 -0.8792968 -0.16054317 -1.5520201 -0.36533934 -0.3737161 0.7954414 -1.1566746 0.13707383 0.89358974 -0.60814345 1.7530679 1.9781725 1.0486116 -0.40047273 -1.0113711 1.4262716 2.183825 -0.36942396 0.6806299 -0.8593534 -1.1582222 -1.5839441 2.0595217 1.7877944 -0.59480524 -1.0363772 0.16106248 0.82661295 1.2804182 1.8782115 -0.6041038 1.9384625 -0.035602424 0.8036598 1.4916108 0.2168021 -1.8578076 1.7317959 1.4120651 0.21546775 0.23565945 -0.99366987 0.52028245 0.64032555 -0.68115395 -1.0239158 1.2105407 -0.37784976 0.077875674 0.3450587 -0.047244754 1.8302311 -0.53026515 0.98625124 0.08946421 -0.27847338 -1.8737807 0.14423384 -0.0053992495 -0.80993164 0.53802365 -0.7027029 -0.45569137 0.5288923 -0.32523483 -0.6094161 0.8748259 -0.6949864 -1.4045548 0.8494159 -0.1043942 1.4378903 1.146706 2.4116514 0.07989608 0.42356262 0.34107056 -1.3348285 0.8943221 0.12954082 -0.4749685 -0.5430655 -0.67434305 0.15384886 0.214382 -1.5413635 1.7747846 1.7464334 2.3927374 0.1795896 0.6560735 1.0021117 0.25923628 1.9434257 1.4979731 -0.24507385 1.054958 1.3514246 1.0892373 0.0004447084 0.22218761 -1.0802739 -1.6470233 0.69323665 3.6232395 -1.2543262 -0.41329256 1.2636157 0.854632 1.3035952 2.9556491 -1.4598883 0.81941426 -0.9130797 0.44932795 -0.8968468 -0.51151323 0.7061378 2.9937484 -0.4559992	Arsenic acid is an arsenic oxoacid comprising one oxo group and three hydroxy groups attached to a central arsenic atom. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an arsenate(1-) and an arsenate ion.
132472304	6.536542 15.072562 5.732011 -12.984163 1.9844562 -13.005081 -6.495889 10.437712 -8.658967 8.852133 15.377981 -13.46155 4.033182 -3.9291334 -1.628207 -6.923829 1.8157065 11.759348 -21.86469 2.527192 -9.834239 -6.8570156 -0.55983865 -22.713654 -8.557781 11.505403 1.0464958 19.038294 -11.804114 -12.121983 1.710323 -9.55598 -5.150355 11.183505 18.526 12.079483 -7.1030855 25.588999 -3.5582898 10.476852 -4.531138 -14.189187 -3.7875094 -8.125006 -19.629498 1.5572071 -2.4136145 6.8980174 -2.7712111 12.0503845 16.813866 7.881201 12.25078 10.6272545 10.647236 -14.249744 1.8821893 -1.0534997 -2.232005 -8.718206 -2.2965937 -20.986198 3.7465625 26.047447 8.640534 1.856509 2.253865 -3.8054595 10.682328 -4.4585867 1.0840195 -0.14360473 -12.001378 11.014331 -4.6534286 3.1374927 -6.957252 14.751607 4.9287615 5.309048 -12.489421 -2.6275144 1.526743 13.521638 3.692889 -1.2171185 8.345792 7.8794756 25.531609 -13.836568 4.1380625 8.98149 12.671974 -2.9820795 -1.4937029 -0.8321762 6.132397 -1.6671425 11.178679 11.509631 12.684533 8.473214 -11.444368 -3.2322624 -17.108547 7.1612263 2.5266135 1.3439506 6.9569807 18.30959 -9.430581 5.7208066 -18.270699 -4.152597 3.6556678 1.0693783 -8.801852 8.011525 13.035316 16.288609 23.606993 5.8700676 -12.243109 -1.1694585 11.0959215 -31.38003 17.997406 24.615465 -0.3843632 16.661407 21.548532 -11.407057 -10.426258 10.673695 18.256855 -5.438266 8.150637 5.746759 27.725925 3.9369462 -12.138236 0.51586354 -0.1714261 9.631572 23.933699 -31.201614 -7.7225595 23.853703 -18.101349 2.783892 6.5292344 0.7436956 -17.54253 4.766217 -8.529932 8.099162 12.263109 22.976803 31.125246 -4.6937532 -22.274714 5.0341268 -12.216479 -13.544645 15.516487 0.21384385 15.569468 17.367285 -12.139347 14.212672 9.628793 18.15107 -0.6515843 1.5463275 -5.7655745 -1.1676011 29.204086 10.827219 -19.300116 -21.297337 1.0531367 2.780446 -10.5219555 2.765755 14.078208 8.3458805 -2.6479516 0.8544277 10.363504 14.528795 4.6687984 26.58879 -2.2857444 -2.2401514 0.5935056 4.765657 6.6698937 11.437118 7.0991473 3.5551922 -13.09644 -1.4553248 8.417618 7.993776 6.3165298 -11.347809 1.2768865 -1.5300002 2.0968447 3.8217356 -7.3185987 -1.0191851 9.264047 -16.672379 -0.34927177 -1.1259537 -9.947279 -3.871587 21.17363 -7.029169 -7.904822 12.620433 -10.453 11.378318 -35.312603 3.6899257 -12.122054 2.1885357 -11.239751 12.199918 4.8064766 6.751518 -9.009371 -10.9198065 3.239196 0.12135229 24.246538 -1.810345 -12.513849 -2.9861178 -1.441131 -3.9828439 6.7661023 -7.0385795 8.710599 6.2998405 0.83659977 -4.285059 -6.4708724 17.053974 13.220028 -0.38946316 -1.6082535 1.9002645 4.631389 -6.36072 13.038792 -16.476765 -12.869888 -6.4235206 4.6581316 -11.681611 -1.066556 -9.107992 12.388832 -0.9101663 3.8087575 -10.071226 15.276344 -8.609135 -8.600941 -4.831419 2.5800204 1.5839732 6.044824 26.381247 -7.5837646 -11.667423 14.465088 -6.5907016 -8.126274 -0.21366268 -8.181567 -2.9577947 17.89265 7.176106 3.8742998 -6.001956 13.268381 9.821663 15.600514 2.3995814 13.852598 -3.7930415 9.04992 -13.087551 6.1037154 0.6584029 7.4554725 10.696877	1-oleoyl-2-[(3E)-hexadecenoyl]-sn-glycero-3-phosphoglycerol is a phosphatidylglycerol (18:1/16:1) in which the 1- and 2-acyl groups are specified as oleoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol (18:1/16:1) and a L-alpha-phosphatidylglycerol.
139036270	-0.5801667 3.189868 -1.3273017 -5.139416 0.7221926 -6.59115 -0.23823406 4.4959493 -2.6571631 0.9139184 1.37192 -6.789914 -0.72456276 -2.5767782 -3.0467405 -2.9856799 -0.7420016 -0.51343495 -6.7651057 3.0634384 -4.9280906 -4.9358783 -2.9744494 -6.1842537 -1.6122507 2.9191036 1.8888648 2.179581 -3.3934364 -5.725399 -0.32026094 -2.2873013 1.9811759 5.631608 2.4234848 3.9372919 -2.279529 5.0202484 0.50821096 7.161904 -2.294587 -0.57122725 -1.4468167 -0.5428648 -8.373953 0.9968499 -1.520001 3.1851158 -2.4667962 4.736759 2.681599 1.845535 0.5428675 3.948481 3.35501 -0.75013554 2.93629 0.21177311 0.36698827 -3.1454215 -1.1723863 -4.039488 6.260844 5.224228 -4.0834603 3.4253983 3.270784 2.0788698 0.27789915 1.4583316 1.924019 4.1918516 -5.391948 0.81074065 -3.36503 -0.91547996 -2.9711795 1.0083749 1.0959169 4.738157 -6.4794416 -3.898806 -1.467612 4.878197 3.6976001 -3.071776 0.031083472 4.536471 5.0499988 -0.19691846 -1.0348353 1.5634977 -0.6651128 3.3657122 -1.0871489 0.6708126 0.47740597 -1.8893454 -1.8733981 2.4548688 2.513642 2.618919 -3.3196254 -3.4854915 -1.5131032 -1.3624636 -1.6554805 0.643228 -0.1568209 4.1034184 -4.014821 -1.77511 -5.0968375 0.39016363 0.64023376 -2.2966838 2.092639 3.5307395 2.2993073 5.2169514 2.5735195 0.81796736 -5.5285034 -0.9051639 1.2175528 -4.672969 6.6517587 7.432834 -1.6423187 1.358461 7.653935 -0.008809298 -3.4436054 4.4565706 5.358606 -1.294478 -1.5765258 0.44340146 11.211183 -0.5392108 -1.4326339 -0.6910526 1.890041 5.291281 7.5644016 -8.698284 -3.7894487 5.799496 -5.5446935 1.5222803 2.700676 -0.4999315 -4.1325693 2.1727917 -1.2123411 2.0355997 7.5957217 4.5302734 6.26597 -1.5183216 -7.559446 0.46719956 -3.0419734 -4.6520844 1.6827995 -5.2044096 8.906843 3.394378 -3.1938374 1.0827756 -0.2652212 3.7668347 2.0334232 0.20283026 -0.4318992 -2.2447045 10.664386 6.133104 -7.970606 -9.449737 4.434607 -2.5607219 -5.0492673 1.4776217 6.213366 4.2236753 -1.9141443 -0.42720237 3.6419568 4.267915 6.481442 6.2178874 1.4927431 -3.714385 -2.9058368 2.0311031 1.9473896 3.5776505 1.9884895 -2.0683403 -5.9111595 -2.3555589 2.0141966 3.6920848 -0.13891086 -2.5932062 3.0402746 1.9648815 3.2757373 3.0050678 0.62558115 1.4776132 0.5534001 -2.664904 2.955125 1.2224239 -5.830705 -1.4891564 4.644727 -0.11847015 -1.0519251 3.4233515 -3.9801347 4.272924 -9.351099 -0.0063044727 -3.9418702 2.523154 -5.242639 3.921367 -0.0035392419 2.383812 -6.1079583 -2.65266 1.3652174 2.3974056 5.395599 -0.12652534 -1.4009112 -0.15107457 1.4767873 0.32941565 -0.50854945 0.42370564 2.2785978 -3.77382 -0.34266633 -1.2505757 -3.3258955 1.7054797 6.3423657 1.7358483 -1.884305 3.2105482 -1.8572091 -0.08141505 6.2335715 -5.058051 0.78199315 -0.8820163 1.172184 -5.438688 -0.60242325 -0.674757 2.7029567 0.491859 4.300283 0.9436083 4.759396 -3.3521361 -3.2324152 1.1783364 3.789138 3.1891234 4.9805636 1.2312627 -1.9682719 -1.127573 -1.8051074 -1.4023857 -4.685461 -1.0313365 0.9397286 -0.1270727 5.796622 -1.7748137 0.8734561 0.947969 3.4863327 -0.70124525 8.402543 -2.0340397 4.7101464 -2.4722154 -1.094528 -6.3801985 1.8303393 0.28958535 4.2477527 3.594301	L-Orn-D-Glu is a dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4beta. It derives from a L-ornithine and a D-glutamic acid.
25202535	-0.03930401 13.316508 10.743967 -4.2978725 -2.744406 -27.074194 1.2163801 -1.6888473 18.317738 6.1267333 1.7100576 -8.036705 -11.575267 11.793557 5.6186604 -3.366687 12.22464 -9.119092 -36.245342 15.840376 -5.327795 -24.901814 -17.236235 -5.7697845 -15.184033 6.3248596 2.9806213 12.152947 1.5701109 -9.282727 3.249444 -5.101296 4.3961515 12.159223 25.073263 -1.9704505 -8.051482 16.746153 0.116454646 -2.049963 -16.631062 6.137334 2.814054 -1.9991426 -5.0845695 0.2491109 -3.3080645 10.936283 -3.260038 25.016216 9.22015 -6.0595236 11.802983 1.7507877 15.958713 5.7140284 -8.421693 15.427856 -5.5420427 -4.1191015 9.134009 -12.370648 0.72349 15.151601 -5.4678564 -4.361779 4.156569 6.058418 -0.2890746 -12.991544 -2.0726216 6.037372 -12.601554 6.1890078 4.6625967 -6.671975 -16.51034 19.695633 -3.3590405 3.363835 -7.8791337 -9.514526 -6.5951633 2.8665307 3.7889318 -2.6356497 15.047236 4.6333733 13.872154 -4.625566 2.1890779 -0.94866365 -0.9219072 1.9119037 -0.8088937 -1.6961529 12.893955 7.5276885 -2.4499667 -4.2904987 14.2114725 -1.4013814 -19.643097 0.10815686 12.188196 8.017769 3.5881405 2.0365012 3.2752576 8.857728 -8.731031 10.179129 9.208599 -5.104301 25.881939 -13.165719 -7.707197 1.6713401 14.274341 12.588568 13.309386 4.469818 -21.274967 -4.376064 8.871499 -29.262184 17.642878 12.6115675 -13.612304 13.982781 -2.8352168 6.4588747 -16.936485 20.278908 34.65291 7.5583367 10.604286 -2.5257998 25.78294 18.406872 -11.183938 2.840844 6.4858956 4.0018697 30.011946 -14.440775 -14.7804575 22.783175 -16.36486 3.3221784 10.668355 8.217538 -17.131247 5.214403 0.7353408 12.8093815 25.799324 17.072397 27.266325 -6.7071 -21.893068 -0.5542045 -11.8980055 -4.6394415 4.1577635 -2.0295491 43.27508 8.067454 -15.697734 1.058252 12.570447 16.338215 11.6903715 -7.051365 -7.0436473 1.8805922 19.833735 15.351017 -4.5467377 -0.105147704 -17.598484 0.54067385 -16.704344 2.231567 4.392723 -2.3102343 5.154995 -8.898346 4.682376 -2.7457845 12.005408 9.729627 1.9808741 8.371745 4.0349317 11.222603 8.458049 0.25837186 3.5626967 2.9857109 1.1430717 0.56507576 8.478897 19.632599 9.427278 -4.262232 0.10572536 -0.5201673 2.0011427 13.406566 3.8829355 -3.0733829 -13.477467 -10.724355 -6.536306 8.070003 -5.044968 3.5568838 12.240066 -6.4024243 -1.7004457 -5.603121 -1.2679758 16.100933 -6.8241587 -15.1966915 -14.295776 5.598588 8.111011 5.564083 3.1853797 2.1515498 5.257919 4.7732053 -6.010816 -3.0088303 15.858412 2.0173118 -22.304873 -10.965869 -3.9257221 -3.3111374 -6.843169 -0.4929319 13.031789 0.8121001 -1.5411884 -8.803279 -3.823678 -2.8842762 3.8765864 4.663296 -10.889339 7.7484727 11.985503 12.185989 -1.7056329 -19.76428 -10.294994 5.6910024 -13.83435 -8.262896 6.0435767 1.3834436 5.6134014 -8.628069 10.1931715 4.0865355 8.889294 -6.0982876 3.1327243 3.0188723 -2.0843246 3.3442917 23.080948 24.52524 -0.22248004 -6.145376 6.830231 9.191993 0.90394783 -6.445999 -3.074965 -0.45767254 12.6815405 -13.074879 -12.049095 -5.598533 17.75475 8.165984 7.3458343 -10.68444 31.503761 0.6961491 4.1300273 -23.771093 -1.4534503 -6.565352 16.225796 9.476809	6,6-kestotetraose is a linear tetrasaccharide that consists of sucrose having a beta-D-fructosyl-(2->6)-beta-D-fructosyl moiety attached at position 6 of the fructosyl residue. It derives from a sucrose.
42639971	6.381297 20.440554 11.70615 -4.159406 -8.807178 -47.977264 -1.5499508 -0.96684724 30.847702 21.341095 9.159235 -20.610235 -22.09351 30.173662 14.964222 -5.171949 34.370663 -19.243637 -62.137745 30.556581 -16.731583 -46.301384 -31.496025 -12.05731 -33.663734 9.14965 4.2762575 33.93009 -0.116143584 -23.395235 5.0353923 -0.3657499 4.182983 28.567625 50.962273 -0.19401395 -10.303861 31.37984 -1.575461 5.2200704 -34.306896 15.019144 17.627378 -2.8233259 -11.1742115 -0.96200705 0.12922113 13.135954 -7.503391 47.877853 24.653492 -14.467879 25.459623 2.775821 34.48945 17.542486 -8.192375 29.565454 -9.071317 -4.982995 20.472654 -29.682186 -3.836953 33.529797 -19.098497 -6.503851 10.374904 12.975498 2.6332164 -20.77031 -6.55248 11.748654 -30.74813 9.659902 8.996263 -17.66358 -34.219013 40.893475 1.3864602 13.74499 -21.495083 -18.367006 -10.357114 18.285744 15.483157 -11.433132 22.252628 2.2656963 29.905302 -11.923365 4.309606 -3.6941416 -6.229914 11.363723 -3.1430333 -2.249414 18.392832 11.88712 -8.503701 -11.542904 19.78511 -14.539546 -34.01466 1.4119248 21.878166 17.431393 -9.857529 -10.556111 0.2982649 23.17684 -24.248386 20.391945 10.493331 -8.576006 38.79927 -23.995926 -9.617253 7.202327 30.308369 27.27788 24.599102 11.992269 -30.697372 -13.025435 23.335726 -57.5727 44.525066 21.423532 -28.575884 30.461605 2.0962057 8.067601 -37.682262 34.49703 58.66097 18.479427 16.1331 -0.99604625 46.5616 37.42516 -28.701704 0.9823392 11.15954 15.265333 51.079506 -28.788332 -28.149893 39.043324 -30.17252 6.629888 12.58185 2.9903612 -30.801764 11.906101 6.045503 15.747908 42.324333 29.585682 54.509823 -14.639361 -45.353676 7.120596 -24.653023 -7.963309 -7.5055165 -4.1219783 75.60913 21.270494 -30.565842 -4.019919 22.270681 33.962605 16.198076 -2.1143732 -8.732028 -0.46725672 27.072842 36.010746 -10.725915 0.8333308 -25.250685 7.9557014 -33.94765 0.36613074 12.404943 -7.8403335 -3.9290745 -13.212743 7.6175065 -0.38622674 28.247856 19.803125 12.444173 3.4113 9.774242 18.977423 17.286734 -0.07397926 6.462393 9.00848 1.0512075 1.0388182 19.730026 40.2851 14.902651 3.067825 4.8508058 0.67199916 5.12534 27.371124 8.359591 -6.543501 -26.818624 -19.041155 -4.0471745 19.56554 -7.259287 -3.5468647 17.352007 -7.4916563 2.9163668 -9.480015 -9.886644 19.106564 -11.206221 -35.15554 -25.342735 12.314146 14.714492 18.001242 3.9516225 8.003618 10.971355 -3.3999672 -2.9888303 8.934209 32.763107 -1.8101475 -33.894665 -28.716436 -14.416401 -3.3582616 -11.146654 -0.0037752688 9.274599 0.49171996 0.6491215 -5.679129 -12.693383 -12.540727 10.750105 11.840895 -17.810644 11.354615 14.867726 31.54496 5.8998327 -37.759624 -10.407524 6.9025354 -27.014006 -9.712771 -1.5735629 -3.280189 -0.4123224 -17.4438 19.582872 6.175046 26.151014 -8.875885 1.9817588 1.5172952 -0.65482503 20.257313 42.157677 28.959991 -10.1164465 -12.162141 8.208776 2.0830998 -15.995208 -11.829663 -1.4997532 -2.0228453 18.797085 -25.927044 -26.114407 -11.888079 39.08986 14.170142 21.326479 -13.423916 57.489185 2.8090131 2.10585 -47.608353 -2.3143108 -11.313077 23.993984 20.084404	Dianversicoside C is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a gypsogenic acid. It derives from a hydride of an oleanane.
90659806	3.3611917 9.974861 5.8758454 -13.549026 5.2675085 -16.575768 -4.1805625 9.943658 -5.1111 6.578678 8.959616 -17.440184 -2.5514998 -3.5675411 -1.6958106 -8.091598 -2.2888114 5.6297383 -25.107565 2.777071 -13.2151575 -13.375923 -4.0295315 -25.495674 -7.7948294 15.742157 2.3076327 14.470148 -9.507591 -12.183644 3.3706656 -9.425198 -0.25216407 14.128761 17.927408 10.695655 -11.876018 28.568722 -3.8168135 13.413404 -9.625666 -16.160683 -1.7514589 -2.7236662 -18.346926 -0.5504079 -5.4792643 9.288807 -1.3546373 21.240864 14.808756 6.0072412 13.957109 9.489744 15.093278 -12.202751 3.0529647 1.9495754 0.19680792 -6.054361 -2.349821 -22.619959 4.432989 23.864876 9.022389 0.63298345 -0.025809392 -1.2352715 3.503641 -6.2323117 -1.0801262 -1.6956207 -11.04703 12.612301 -4.0017543 -1.6818876 -7.327555 14.14939 0.4891721 3.2092326 -16.236877 -6.9493747 -0.69857895 13.664483 6.442065 -2.085075 11.306539 7.0802183 24.42736 -11.387734 4.6475472 10.925215 9.004441 -1.3610858 2.4098887 -2.946325 5.420493 1.7514838 8.9276085 13.358916 13.14048 9.318832 -13.936682 -1.4124913 -10.481693 10.27584 2.4349735 5.618922 6.544579 17.677128 -11.520665 12.082265 -11.494995 -4.1172347 9.33387 -6.815283 -4.9567676 9.187197 15.084139 19.907547 23.95792 9.091216 -19.012379 -2.5487075 8.66032 -32.107944 17.98406 22.150406 -2.5481486 13.613708 19.968386 -9.773925 -10.941407 14.040619 20.439535 -3.3253348 9.96661 3.6398466 29.612507 2.3944426 -15.617403 2.1072297 3.6463459 10.531384 28.805943 -28.755714 -12.405814 25.323135 -19.527744 3.826984 10.468166 1.3278725 -14.65706 7.481141 -10.437566 9.031786 17.895102 22.098335 33.33361 -2.8937871 -24.1399 3.757967 -13.919394 -14.244433 16.291843 1.9880463 22.567469 18.195091 -11.284632 13.456388 10.182037 20.601746 0.30502734 -0.8856919 -6.076681 -1.0269307 29.742386 15.142498 -24.850266 -25.867292 -2.1992917 3.3668272 -12.45335 4.07532 14.126923 6.914152 -0.87659967 -2.6636944 11.161824 16.315557 7.280381 24.156252 -5.759424 1.0168855 -0.8957331 5.628968 0.8938321 13.634062 10.309749 2.869459 -11.460319 -2.2537916 8.601984 11.647112 5.06511 -15.289555 -0.46906728 1.5915321 -0.5528655 4.3864226 -5.779669 -3.3167005 6.116572 -17.53235 -2.4210525 3.3421545 -14.791741 -2.2784564 17.152802 -9.998939 -6.9744153 9.336172 -8.5850525 11.813527 -33.084972 -0.3643185 -13.04405 1.2810534 -10.639697 15.768036 -0.7726299 3.4489088 -9.875189 -6.939405 0.6711087 0.5987015 24.284075 2.0553198 -13.077091 0.7053902 -2.7101464 -7.6942525 5.9017463 -5.44725 11.427206 7.775504 4.9745383 -8.655625 -7.8997726 12.8525505 11.792539 -0.23573555 -4.2817965 7.0364313 5.487891 -2.3783567 10.633624 -19.458853 -15.395669 -6.0319204 0.23143917 -12.570769 0.12568545 -7.725788 11.140093 -2.6691828 4.2787848 -10.036924 18.130913 -6.8731217 -9.161365 -6.646821 1.6392463 4.104928 8.491087 25.609869 -8.381467 -10.480534 16.000345 -4.4604683 -8.291648 -3.6425679 -4.041205 -4.237612 20.990543 3.9150116 -0.15177657 -2.0773406 16.787975 11.473644 17.056643 2.2273967 18.939337 -1.3664017 7.983303 -19.546503 8.986941 -2.218358 11.503092 11.168732	Beta-D-glucosyl-(1<->1')-N-eicosanoylsphinganine is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is eicosanoyl. It has a role as a mouse metabolite. It is a beta-D-glucosyl-(1<->1')-N-acylsphinganine and a secondary carboxamide. It derives from an icosanoic acid.
5053503	2.4392245 3.5669258 0.9974804 0.23283744 -1.9102253 -3.4400072 2.2206476 3.677961 1.3493209 3.8518927 3.8685029 -0.7983524 -0.9562452 2.1069043 0.18721482 -1.5370662 3.1240654 0.01576041 -5.2949967 2.909648 -4.8658237 -4.220307 -3.7950559 -1.8231105 -4.6626306 0.42150384 -0.12190744 3.4428809 -1.9411275 -1.5732108 -2.0137835 0.2545008 2.419344 3.146057 3.8034956 1.9960988 2.7290738 1.6914685 -0.7698014 0.8447171 -2.8776996 0.6226003 -0.5845404 -2.3979096 -3.0677872 2.5442533 4.105725 -1.8298017 -1.7308409 -1.5424159 4.8962674 -1.4598132 3.3955295 1.0927528 3.9971566 1.1830082 -0.053336613 -1.0726047 -3.0485978 -2.3655393 2.6468813 -2.6333776 2.4668791 3.8445704 0.22749689 0.67576414 1.2541734 0.36235645 2.0177004 -0.4573649 0.31950045 2.648367 -5.2713065 1.8258593 0.7476237 0.3373878 -3.5469677 0.723843 1.0763755 0.120877504 0.09240778 -1.6570439 -0.50921744 -0.671022 -1.0466337 -1.1166973 4.249277 2.1939645 2.9042497 0.1751157 -1.1225895 -1.2631413 1.0779842 -0.43583205 -2.4868348 1.9167806 5.331561 -0.1629444 2.587694 0.8274858 3.5061238 2.4813526 -2.1022007 -0.91810346 -2.0239506 -1.7580205 -1.0258033 1.4429642 3.8029008 4.3605256 -4.681799 -2.1835291 -0.89493287 -0.73159623 2.502338 1.277714 -1.1625457 -2.6142788 1.7428963 1.1290946 3.0344532 -0.2605375 -6.828654 0.12284696 -0.4515167 -2.8670123 4.0182333 3.9514182 -0.09707326 4.508671 1.5329531 0.41126502 -3.8901954 1.8793828 4.2138405 0.2553073 4.8176994 0.16497213 4.412624 1.2977225 -0.6395467 0.18147159 0.048560336 2.8616025 5.110025 -5.188811 -1.1664792 5.7298274 -2.8403578 1.4831216 3.302683 -0.37803498 -5.858488 -0.2241987 -0.2628784 2.3264158 2.5309966 3.9274678 2.826632 -0.59873646 -0.0025200546 2.349438 -4.9784713 -0.98478293 -0.27118504 -2.567747 5.192334 1.896727 -4.069461 -0.868016 2.7188973 4.173105 2.1500928 -0.8659868 -0.09210687 -2.290762 5.6623497 2.9140952 3.2369075 0.9709953 -0.32572114 -0.7819577 -2.4356396 -0.84079796 0.5996097 -0.31144267 0.6975485 0.002545707 0.8376173 -0.5463661 2.2364569 4.4741917 2.164751 -1.176329 -0.82106555 2.7042422 2.62942 -1.8849002 -2.9751494 -0.2798977 -3.8976924 -2.367149 4.107143 3.3747861 1.0851464 2.1980603 -0.40312436 0.30746692 3.901203 3.9316263 1.1059889 1.0588797 -1.3521144 0.7532269 -0.5141994 0.121108435 -0.9976657 2.9129531 4.8565254 1.7741718 -1.4495838 -2.6090214 -0.8813522 2.2112858 -2.2406867 -4.173717 -0.5162922 0.14344046 -0.28299493 -1.1486912 0.20632407 3.7292433 -0.18696237 1.9196429 -0.6743151 -1.0692738 2.424229 -2.0541816 -0.4450449 -1.7876563 1.657682 0.2384034 -0.7892877 -1.8573177 3.3657787 0.43778345 -0.8043402 0.4448648 0.16868667 -0.95341384 1.5229973 1.657517 1.9023895 1.4289582 -0.13510273 1.4309517 -0.88305396 -3.034857 -0.24242228 1.1878314 -0.12851942 1.2563474 0.25799578 -0.8266776 1.9540968 -1.619466 1.6063348 -1.4684017 1.6297042 -1.1353133 0.21373169 1.9501934 3.0821285 -2.470996 4.067676 1.435013 -0.44660732 -3.1425633 -0.83713824 0.9262417 0.9908047 -3.0370553 -4.8601975 -0.6463907 2.2250507 -3.7749057 0.12885776 -2.2221603 0.65899974 0.9272395 3.2598894 -1.1211914 2.4319637 -2.8614738 -0.08727988 -2.4737203 -2.0908582 4.362825 3.016366 1.2573045	Etidronic acid(2-) is an organophosphonate dianion resulting from the removal of a proton from one of the hydroxy groups of each of the phosphonic acid groups of etidronic acid. The major species at pH 7.3. It is a conjugate base of an etidronic acid.
102387950	-0.0019879937 3.4737368 -2.012707 -1.5841198 -2.2604692 -3.3992925 -1.5257616 2.3220372 1.5883226 3.7722037 3.3585284 -6.540074 -1.7944772 4.3678226 0.07893093 -2.8960686 3.9345984 -0.19536841 -11.32262 0.898883 -2.0519953 -8.538482 -3.4290922 -2.4283175 -3.8512385 3.3367622 0.41665098 6.8333397 -1.2664418 -5.816638 2.0293806 -3.3660238 0.067714185 5.043595 6.9135904 1.6150935 -3.175497 6.7912645 -2.7790468 0.84418416 -2.977406 0.18931827 2.1233056 -4.7107716 -3.408731 -3.0672076 -0.64661753 0.4328934 0.5778735 6.056488 4.705006 -0.87137043 4.709542 2.4406974 2.696612 1.5413717 -2.2417 0.2247687 -0.9588166 -0.6459254 1.8868831 -5.2326093 -1.8789693 8.743734 0.561724 -1.0858694 3.6800287 5.5518327 1.3511567 -1.6782453 -2.0634964 -1.6044174 -5.925878 2.078587 2.3339953 -1.9233325 -2.967772 8.722378 2.495745 4.2881293 -3.4709604 -1.4406687 1.0730821 5.341425 2.1108236 -2.1081877 3.3873625 -1.8493501 8.569526 -5.7709017 1.2704381 3.4155335 0.9173834 -1.2937602 -1.7055397 1.7421931 2.496704 2.8192043 2.624746 1.3781753 3.2179086 -3.5559084 -6.7456098 1.0314567 2.0398853 4.2769947 1.3716702 -1.608239 -0.74564826 4.465216 -4.225755 3.5534348 -3.0208926 -3.3222141 5.8829875 -1.8002744 -0.15807186 -0.16473079 4.521179 6.881536 4.7687855 2.158621 -5.5461903 -1.4601859 3.275621 -10.427501 6.953587 3.8970141 -2.2262356 6.673354 5.7813005 -2.097679 -6.205339 4.537149 10.6796465 1.3000591 4.332875 2.5967212 8.280458 6.4111705 -3.7937236 -0.4196256 -2.4047456 2.7738605 6.859372 -6.572725 -4.851211 6.2824764 -5.8620257 -0.80695283 2.0083578 -0.17438899 -9.89469 3.4548142 -2.3748045 -0.17334995 7.633415 5.345625 6.1001534 -4.734775 -6.1375694 2.0788667 -3.7165756 -3.3132074 3.3123593 0.39907295 10.138642 6.759128 -6.526471 -0.54721916 2.3200834 7.622438 2.066417 0.3905909 -4.179957 -1.3254838 5.016161 4.6113276 -3.1261568 -1.6203609 -3.1786778 0.30700794 -6.602752 -1.5510076 2.495665 -0.60978127 -2.4535697 2.5243843 3.6130505 1.9299346 0.35573065 6.3812084 -0.6981685 1.2893524 1.4503925 0.7133605 3.572851 1.3224851 2.3780248 3.0678694 -2.0551062 -3.154432 1.5720642 7.232854 1.5878576 -1.7902421 0.5865267 -1.6723821 1.3943893 1.517493 -0.3814681 0.22178888 1.9166331 -7.2294827 0.51350826 1.1222951 -1.1057597 0.6243367 1.9335066 -0.9729128 -0.6958553 -3.213441 -2.3444238 3.562997 -7.6402097 -2.4612463 -2.6676204 -0.91396207 -0.58566445 1.9777584 2.509001 1.4936867 1.0616269 -2.0554302 -1.3276414 -0.7258056 5.0155506 -0.7582095 -3.1272526 -4.214141 -2.6771958 -3.8273437 -3.3198369 0.75115967 1.8297087 -0.5842096 1.6074979 -0.41928354 -2.2504683 -2.2208958 5.17235 1.2903439 -3.0269177 4.731838 1.3644918 1.9613944 4.027934 -4.9332066 -2.7494392 -1.2314812 -2.387051 -3.6655269 -2.8353863 -1.3712368 -0.36063763 0.20683613 2.0925581 -2.842421 4.9158487 -0.41367206 0.1785745 -4.2817783 -0.33402792 3.225284 2.9116416 4.001971 -0.2718178 1.2496002 3.0742807 -1.9895244 -7.8920636 -2.4175112 -1.7129409 3.4884007 5.44478 -2.3119502 -4.282494 -0.16267501 8.75871 4.371621 2.2646997 -1.5751665 9.336294 0.23448396 0.14895399 -8.924517 4.356066 -2.0455594 1.4378664 6.7312	Aigialone is a furopyran that is 5,6-dihydro-4H-furo[2,3-b]pyran-3(2H)-one which is substituted by hydroxy groups at positions 4 and 5, methyl groups at positions 2 and 5, and a heptyl group at position 6 (the 2R,4R,5S,6R stereoisomer). Isolated from the mangrove fungus Aigialus parvus BCC 5311 and from Phaeoacremonium sp., an endophytic fungus from Senna spectabilis. It has a role as a fungal metabolite and an antifungal agent. It is a furopyran, a tertiary alcohol, a secondary alcohol, a cyclic ketone and a ketene acetal.
3017080	-0.28104848 3.0376706 -0.29377815 -1.0008001 0.12695856 -3.2048306 1.5203993 2.3371565 0.5665652 2.2210782 2.6275983 -1.6024573 -0.30863595 -0.042662382 0.039830744 -1.1258119 0.8639818 -0.8733492 -4.2807083 2.832308 -2.5315526 -3.8109283 -3.3543823 -1.8671836 -2.020462 0.8349848 1.4169296 1.8528442 -0.86148566 -1.9256413 -0.40946618 -0.31161237 1.3454617 2.215919 2.0727084 2.2816818 0.6387874 2.4202366 0.46149057 0.96434104 -1.5514132 1.328901 -1.4059153 -1.164013 -2.9683862 1.1072227 1.2530676 0.04496978 -0.5940942 1.0005902 2.6868894 -0.48079067 1.5033948 1.9243052 3.359342 -0.70817155 0.6818638 0.4317837 -1.4253371 -1.885026 0.8170643 -0.9759175 2.9852185 2.420661 -1.4620479 1.3852265 0.966357 0.23388943 0.9902208 0.6687823 0.75636774 1.6678724 -4.7958684 1.3387294 -0.2087704 -0.2916049 -3.0190845 0.4956591 0.7788033 0.6493477 -1.968115 -2.169683 -1.4278916 0.49796525 0.5912247 -1.5500903 1.7594022 0.93620896 2.4177437 -0.31135803 -1.1762667 0.35283658 1.0203081 1.6728729 -1.2327017 0.14123596 3.4358065 -1.2146237 1.3181674 -0.25109994 2.9571927 1.4033834 -2.6718698 -1.0732262 -0.90222484 -1.1795738 -0.9392806 -0.024456065 1.3783202 3.2587063 -3.1319115 -1.1266859 -1.5126653 0.21010129 2.120671 -1.2217438 -0.1353204 0.59254515 0.45811835 1.8958846 1.6999404 0.55316037 -3.8850152 -0.18978247 0.6730428 -2.442901 4.0435095 2.8390594 -1.0549635 3.284921 1.9063247 1.7514277 -3.8652854 3.2223155 3.979009 -0.5625151 1.836832 -0.116089284 6.0936356 2.4077468 -0.17618702 -0.42747045 -0.4146307 2.7110085 3.9087718 -4.9080043 -0.86455524 4.2630606 -3.207897 1.0398413 2.0858307 0.36176932 -4.054096 0.90550685 -0.2923009 1.1008182 4.328078 2.896521 3.7051592 -1.7456733 -3.1728368 0.3315064 -3.632824 -1.1217408 1.2856611 -2.1702425 4.344866 1.7375478 -3.3327763 -0.24117309 1.3132107 2.6395855 2.4749618 -0.07128088 -0.52428925 -1.3165085 5.411355 3.2431345 -0.38531268 -1.1395595 -0.24040744 -0.80470276 -2.078475 0.7445051 1.9142941 0.7251507 0.22349744 -0.31575567 0.57470435 -0.5410079 2.30229 3.1942325 1.6820153 -1.2514659 -0.85970825 1.643214 2.082133 0.20156494 -1.0184214 -0.49049214 -2.8601449 -1.6768218 2.4621704 2.8044336 0.26294556 0.44776034 0.5455458 1.1599979 1.7811906 2.8582735 0.50345266 0.7501999 -0.07538251 -0.41602337 0.4853544 0.8737278 -1.7089568 1.0930965 2.7978742 0.48261744 -1.2007834 1.1516857 -1.4975951 2.2496047 -1.6258173 -0.89651805 -0.72016966 1.7033737 -1.4501604 -0.029961973 -0.387604 1.4784371 -2.4968843 -0.27121735 -0.35712007 0.33195293 1.2154229 -1.2297764 -1.4043734 -0.69030356 1.3795986 1.0301763 -0.16533947 -1.0394601 1.9983804 -1.0433055 -0.5574199 -0.6948166 -0.036916107 0.23039556 2.1221528 0.6482365 0.66718525 1.1467265 -0.63785243 0.27799842 0.980321 -2.588469 0.10870133 0.3661727 -0.12972 -2.1805315 -0.573542 -0.48953754 0.9814648 -0.323236 1.8937932 0.4907617 1.9127833 -1.843304 -0.38022536 1.3062879 2.381295 -0.7670009 2.6722507 1.1586287 -0.8752304 -2.1922379 0.34498802 0.898068 -0.35032505 -0.70208925 -0.97774065 -0.15020622 2.036552 -2.4492702 1.0167279 -0.0922842 1.3589724 -0.49198937 2.9435735 -2.745703 1.7858267 -1.2507555 -0.15409322 -3.0735753 -1.0387748 1.6015666 2.8805664 1.6779736	(acetamidomethyl)phosphonic acid is a member of the class of acetamides obtained by formal condensation of acetic acid with the amino group of (aminomethyl)phosphonic acid. It is a member of acetamides and a member of phosphonic acids. It derives from an (aminomethyl)phosphonic acid. It is a conjugate acid of an (acetamidomethyl)phosphonate(1-).
9918244	-4.0121937 6.544696 -3.8497064 -0.5775047 -6.9300294 -14.528286 1.7035904 -3.1016092 10.315919 10.106524 5.5902405 -5.3916864 -11.778739 19.755985 8.532146 0.80011773 16.183695 -7.9886904 -34.118675 13.591242 -8.520693 -25.737457 -13.348093 1.0666996 -12.39596 4.5879664 -2.7574928 15.108655 4.978736 -15.453839 8.752305 -3.696611 -4.432084 15.652732 28.108479 -3.1152008 -8.951553 15.88264 -7.849803 -5.3270035 -13.493552 12.777267 4.6353354 -9.744796 -1.5542505 -8.539081 -1.0543905 2.6120565 3.3304362 23.149097 11.691207 -12.544808 15.50317 -1.3967944 15.907625 8.678375 -8.544958 12.748676 -9.699533 0.44468355 5.186229 -4.942839 -1.4391441 24.057398 -9.311362 -3.8706844 9.083075 10.733424 2.9428136 -10.63967 -10.093585 2.3147626 -20.996153 4.0943475 4.8911963 -7.692731 -18.10663 17.825785 4.7127833 10.978369 -14.343006 -0.6869593 -0.9045124 10.678348 7.2415886 -7.1989284 10.902103 -7.986652 16.747211 -8.407791 -2.3043203 5.5065737 -4.3577576 1.6085538 -7.9893456 4.587924 4.993883 8.440742 8.670996 -9.409482 11.155474 -14.526701 -13.722656 3.3436804 14.6019745 10.819852 -2.7924848 -12.272511 -7.448591 10.909224 -14.686701 5.60195 0.23455006 -7.8894873 20.090803 -12.740988 0.98044854 6.640226 12.24169 8.789394 7.8416057 7.5846505 -9.500467 -1.4691002 15.068713 -31.096077 25.931753 6.4317994 -14.117365 15.441345 5.863365 2.640399 -24.308002 21.427237 28.68702 7.5032454 9.811692 0.018369187 17.51179 21.431068 -9.557212 -1.7769301 -5.9919677 1.288886 14.968688 -5.5099626 -9.7060175 17.693783 -18.735594 -0.9011822 2.558123 3.959398 -20.704584 7.689502 -1.1015464 -3.8628259 20.946568 6.769422 19.041441 -14.887002 -19.45029 3.2192187 -12.1586685 0.8708988 1.7134078 -1.3802574 32.952053 17.928024 -20.957914 -3.809594 12.622185 20.958164 5.6439495 5.0956407 -9.247773 -6.7638364 7.9212375 16.531057 -4.0203557 1.4418192 -14.467151 3.2122898 -14.99884 -0.0110924095 2.00845 -11.24669 -5.5426884 2.0045652 3.8510933 -1.6277399 7.0856237 8.315388 4.1372123 5.862455 10.520396 -0.7761948 6.1948133 -1.8667202 2.2611341 9.6184435 6.184045 -0.7624877 6.868189 19.608208 6.959847 2.8366027 0.42189312 1.2068163 -0.1764194 8.553102 3.1896822 -3.8426294 -3.6548383 -10.632901 -1.8889377 10.334671 4.6299715 3.45435 -1.9012781 -3.329628 -1.652363 -10.112008 -0.63885987 7.9688773 -6.9635973 -13.936418 -11.983325 2.7992442 4.5125413 3.7974317 4.533227 3.3083632 4.897614 -1.1866397 -3.6974835 2.628676 7.4042544 -3.2661495 -15.576934 -13.221001 -6.8791323 -0.71128553 -5.158474 0.885522 2.646837 -0.5169052 3.2545402 -2.446192 -3.2704387 -13.547469 8.912402 1.0125293 -7.6436567 13.100103 7.151558 11.087062 6.061258 -15.7196455 -2.9766178 5.937929 -14.582427 -0.24647593 -8.482631 -4.9541974 -4.1572 -1.585482 6.705898 0.5915646 13.89698 1.8911968 2.587856 -10.360083 0.5510614 3.0303266 14.319983 3.1151285 -2.366178 -2.2104836 4.3627176 0.049831465 -14.063328 -7.8435125 -1.0613863 12.623038 5.238218 -12.789494 -10.023249 -6.35868 18.22199 7.0801578 0.6657584 -13.631818 25.89022 -1.4799658 -3.6890478 -24.074047 -0.056319073 -6.8467393 3.5069675 10.5110035	Erythromycin B is an erythromycin that consists of erythronolide B having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It derives from an erythronolide B.
53355908	-1.5996056 4.085244 -0.35463923 -2.066566 -0.20496169 -3.1957757 -3.0672548 2.522911 -1.2445812 0.7015673 2.6230683 -5.056238 1.2135456 5.2182145 0.5511417 -1.1787782 0.5266419 0.8840158 -7.4234915 2.2064006 -3.8184574 -3.3096387 -1.0876298 -5.110056 -1.3765508 0.338699 0.3040769 4.6438136 -2.2525089 -3.2664683 -0.11029717 -2.3237236 1.3806691 3.2266774 2.974538 4.436223 0.26709214 2.5234632 -1.2995098 0.92083204 -0.53563315 -1.357828 0.1755742 -3.114188 -2.6363473 -0.5142486 2.2172313 0.87320244 0.41381803 3.7278805 3.8059163 0.19740115 1.3832315 2.3691328 -0.45883155 -1.9917434 0.43794245 -2.437984 -1.4901743 -0.82832813 -2.526962 -1.5156415 1.539545 3.4181175 0.12577064 1.2940466 -0.20632139 0.5872724 -0.10942644 0.42672053 1.0848329 2.0834596 -1.7457498 0.1649793 -1.5130827 -0.0796653 -2.1355138 4.478469 2.9649706 3.4826148 -0.5403795 -2.1815963 2.0837061 1.3932376 -0.61830366 -1.4754499 2.9004576 0.2262751 5.483473 -2.195697 -0.5941141 -1.4672494 1.0335153 0.032825008 0.5840411 2.2974575 -0.22396195 0.71601623 -1.7674233 0.8239003 0.14820954 -0.5205536 -4.855616 -2.3857894 1.3073347 0.7646913 0.52964735 0.3239175 0.12977378 2.249252 -2.516375 -3.4655411 -3.1425586 -2.4436831 3.7421575 -1.9806764 1.2928847 1.1269287 2.0540545 4.162854 2.4836447 0.5054837 -5.426075 -1.3383541 2.8738155 -3.9063005 4.6759577 3.7117596 0.099962085 2.816094 4.742666 0.02257739 -5.427424 1.789431 6.256083 0.9719043 0.08751344 -0.4112698 6.0011806 3.7515905 -2.2252374 -0.80526066 0.27407175 3.6682198 5.7300224 -4.722041 -1.1805623 2.766644 -4.092623 1.734559 2.5641851 -0.26273212 -9.957854 1.1518247 -0.37088534 -0.5848275 4.881266 2.3194091 2.659452 -3.7954426 -1.6376591 1.2904575 -3.2915251 -3.8307216 3.1246681 -1.9064258 5.654864 2.0978603 -1.7465676 0.09021339 -0.2130827 2.3653328 2.360872 -2.1626034 -0.50531054 -1.2178214 4.617651 1.9556475 -2.314426 -1.6657865 1.7021208 -1.3184949 -3.5051885 0.16057833 3.9794216 -1.5525463 -2.232513 1.5440071 1.1999096 0.29169118 3.9989734 3.5769598 -0.8772873 -1.0800283 -2.0561857 0.8276525 1.9779854 -0.59815985 -0.35532913 -0.69029486 0.35236135 -3.5747569 2.5974998 2.5038426 1.2983781 0.7656523 0.06365259 -1.8417734 3.4271293 1.7954359 0.5033559 3.2024155 1.7600414 0.1784302 1.9649105 0.69697124 -1.4577261 1.9180573 0.7965471 -2.0433972 0.14089002 -3.4668357 -2.8859076 0.9392174 -6.214862 -0.7613659 1.0406582 -1.2627618 -0.26401806 -1.8971376 0.56733584 3.0137467 0.3456972 -1.7299427 0.078746974 -1.673126 1.9270731 0.1546781 -0.31828868 -0.3917567 0.33597052 -3.1248558 -0.7414837 -0.6670231 2.4747503 -0.7834541 1.0071315 0.050806377 -1.7595512 2.240992 3.6029727 2.0923152 1.0171442 1.4677175 -1.2276874 -1.3279092 2.8897998 -3.688767 -0.76426363 -1.4592935 -0.35113335 -2.3126981 -3.2051377 0.8278918 -2.1907578 1.3255556 1.299217 -0.5935101 2.4675872 0.18537638 1.6242969 -1.3813126 -1.1972116 2.9462085 5.011066 0.6112589 1.7402477 1.2877406 1.174114 -1.2349193 -4.287013 -2.80634 -2.6901054 2.4770865 4.1922455 -1.7446101 -0.40892944 -0.07354292 4.2143407 0.7163516 1.1594052 1.1758604 5.8586 -3.0437696 0.25062597 -4.223555 0.6733291 -0.17497584 1.4691067 2.593974	Chrysogedone B is a pyridone that is pyridin-2(1H)-one substituted by a hydroxymethyl group at position 6 and a 1-hydroxybutyl group at position 5. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite. It is a pyridone, a secondary alcohol and a primary alcohol.
57582386	-2.8182304 6.0451794 -3.7472386 -3.6115596 1.3424035 -4.0053425 -9.445683 -0.39353058 -2.8266501 -0.22336636 7.6566525 -5.7749295 0.39277613 6.894169 3.2531252 -0.9012148 3.0036356 -0.1337246 -14.11613 6.6839895 -4.8581605 -2.6768687 1.8126051 -6.6643753 -2.6199238 -0.590267 -3.0547662 8.690195 0.73388743 -5.5013695 -1.1420736 -2.1154737 4.834458 7.750811 1.0862725 6.511335 1.578868 4.2320733 2.2753618 -2.5292077 -4.048165 1.391074 -0.013664395 -7.205489 -1.963739 -4.7880874 7.667205 -8.233652 -0.40301245 4.0909624 6.3421116 -0.6658027 7.5252156 3.869977 2.5089836 3.0212893 -3.568785 -4.9715095 -7.6083727 -1.9878782 -1.9749345 0.24913305 0.34138694 7.091654 -2.3753295 1.3636005 1.3735085 2.0095305 -0.5231053 4.640612 0.15585867 5.7237134 -3.1055005 -0.019613385 -3.2813392 0.22430769 -3.463535 7.1695275 8.395161 8.931415 1.0825347 -4.03076 0.3276382 -0.88694566 -0.75127757 -1.4616616 -0.23253232 1.0244662 9.955047 -0.64355105 -2.9000003 -4.7452073 1.6503808 2.9787867 0.671891 3.6659133 -1.2893527 1.0924541 -3.3913403 -0.0061771125 2.1396053 -4.2968946 -6.762244 -4.140535 1.6408088 1.7963698 1.8596909 -4.5511727 0.08954607 4.237908 -2.8202384 -5.9040704 -7.3870864 -3.8306901 4.5201335 -2.7083507 3.670432 4.080195 -1.7532238 3.404386 4.570131 -5.0563207 -5.3319845 -1.6368841 6.377737 -7.3911943 7.5134 3.1483147 -0.0805721 3.1448615 6.4367895 -3.2494318 -10.286919 8.651505 7.9034038 5.270569 -0.8580622 -2.4717445 4.846654 4.2532997 -2.6629262 -0.41660175 -2.8664296 0.020256817 7.764249 -10.773724 -2.9053884 4.5498953 -8.077366 0.9185878 7.7017555 -3.3742175 -9.689927 2.0750022 -0.31042674 0.6376162 6.7355742 -0.14035067 0.5588166 -7.9614735 -3.3018508 -1.5421664 -6.483826 -2.6884487 4.3318834 -6.093386 14.661158 7.349017 -5.5263157 0.1062175 0.36846364 -0.12881821 8.366677 -1.1674482 4.8149486 -5.9087005 4.560611 -2.2950845 -5.231232 -0.73264897 5.884839 1.3791189 -3.8748674 -3.0659902 5.877592 0.7010964 -8.744982 6.634557 -1.6166875 -0.6200757 8.277473 0.08655957 -0.1860896 -2.6721427 -3.2981772 -3.777987 2.6625297 -4.1630144 -1.1176249 -1.3595916 2.4015982 -8.149775 3.6476228 3.2362666 0.9301745 1.2015837 -1.8104179 -0.050965607 5.0438776 1.8198196 -5.5151796 8.2541485 5.5023904 1.2441884 5.3856006 1.9410046 -3.9385607 4.069079 -1.4159849 0.32992065 5.6334705 -10.458185 -5.9861507 -0.78702587 -6.8931437 0.14556874 7.4698825 -7.4738 3.0789902 -4.2559094 5.679019 10.276803 1.4152267 -2.8679323 -1.3440828 3.01802 0.8978583 0.48946723 -1.7107868 3.8653438 0.86289823 -5.5238595 -1.7135326 1.7328775 -3.3809662 -2.2853775 6.408193 1.2396125 -5.037797 0.2121851 0.55793554 3.4569087 6.0665817 -2.8922596 -5.434609 -1.1942103 4.0701866 -3.474848 1.9149247 -6.110085 -0.6720149 -1.6829257 -4.338274 4.678193 -4.5597873 -1.4186306 -3.5512855 1.4146298 0.8055561 4.334306 1.7284732 -4.1718826 4.121759 8.113048 13.201782 -7.1313195 1.7976624 3.715445 -1.1618652 -0.9440571 -10.429004 -7.026649 -6.758026 6.729771 3.1748626 0.9174415 7.3605537 -2.4673445 3.0426028 -4.0671678 2.5082572 3.3501928 4.964988 -6.529315 6.237797 -2.077812 1.5241709 5.7853646 -0.22397889 4.0791464	Triclopyricarb is a carbamate ester that is the methyl ester of methoxy(2-{[(3,5,6-trichloropyridin-2-yl)oxy]methyl}phenyl)carbamic acid. A methoxycarbanilate fungicide used on rice and other crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a carbamate ester, an aromatic ether, a chloropyridine, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.
86289390	6.639711 8.578686 -4.0504603 -10.590352 -14.274608 -5.419447 -2.058344 9.957191 -0.4414773 11.236846 11.174522 -18.97108 0.3363486 7.000174 -0.2981566 -18.656107 12.354109 -2.7840734 -18.05915 1.7826589 -10.438492 -21.552986 -13.551956 -11.371863 -8.695822 15.228085 3.977522 21.603365 -5.434415 -24.522743 -11.602608 -12.897838 2.288795 17.171606 12.768912 3.2533348 -4.8550515 16.827288 1.1535802 14.966179 -9.189388 -3.8885324 12.105926 -15.213124 -15.999498 3.695726 0.55468047 -1.9131039 -6.135322 6.0360656 14.562906 -8.308174 12.075946 17.522804 10.69811 11.237026 5.194695 -4.9551764 -6.9601064 -0.17338395 13.402263 -8.10837 -5.881984 12.594019 -7.1062255 -3.3624382 9.314944 12.192181 5.876275 -8.78244 2.7816443 9.827007 -24.361525 -10.259997 -5.0914035 -6.5293207 -5.698882 7.19987 5.9665127 14.417937 -2.8238165 -15.85236 -5.543929 12.682388 4.874605 -1.3146536 -0.82453305 7.1925898 5.040147 -7.062394 -5.50008 7.9547353 2.649415 -0.81039745 -6.3379154 11.394931 7.0453124 1.4357291 -8.947032 -3.534665 7.8103 -21.07005 -15.267711 -5.9734077 -3.146153 3.1130502 2.6756914 -17.68844 -0.4621757 18.116951 -7.348278 7.863589 -15.783518 -5.6993885 9.2630825 -0.59142107 11.290161 -11.903445 6.0664687 17.987467 13.762357 -5.6248736 -9.4371605 -5.869168 3.527194 -21.876553 18.688616 7.0357943 0.95100254 13.455279 14.038604 -12.913028 -14.219607 2.1463253 18.22686 7.7330375 7.063937 4.8526335 33.86019 13.481453 -10.271518 -2.6308079 -3.2804866 15.078781 13.565095 -20.669497 -10.0833025 13.360889 -7.0168953 3.3765743 -2.5399137 0.036741298 -29.861609 -5.00103 -2.007936 -0.9397322 19.571815 15.831356 15.041556 -11.774786 -17.898445 9.729697 -7.443952 -13.161851 -0.4665956 -14.427271 16.801962 13.330503 -15.405944 6.0315704 -1.5356681 6.5360703 3.6308603 4.098762 0.6222274 -9.384558 7.339378 14.765267 0.4827852 -8.200726 10.034525 0.48666602 -12.927233 -4.3021736 9.057889 -5.4241943 -25.155787 17.709583 6.868928 12.442008 24.289465 23.082218 -1.3088346 -3.6798046 -6.615466 2.03929 13.31387 3.174652 6.2694664 -5.620292 -13.837164 -4.64508 10.110377 21.91828 -8.852377 -4.902115 10.106202 -1.0003893 7.3580527 11.323257 -3.3064466 11.568549 3.2586017 -13.218199 19.719856 -6.8454647 -12.120646 -6.0835695 8.140973 10.813117 12.0272 -8.284484 -13.868929 8.685586 -25.779713 -7.4691167 7.4109983 -2.27357 -4.886012 -1.0607288 1.4746634 11.5408745 -7.3971562 -19.964302 8.634233 3.2484765 20.676476 -6.345057 1.1845906 -7.5404162 10.046529 2.0889192 -14.256717 1.2248925 -4.803682 -14.020122 5.048268 12.364052 -8.011871 -3.4631166 18.945059 7.4137135 -8.710219 6.437532 -0.4210142 10.781773 18.371038 -8.278809 -0.110293865 -18.19213 1.4148474 -14.908849 -6.4803395 3.8305073 -4.945503 6.986604 1.6684399 -3.9366326 11.471066 -10.356137 -9.08637 8.383705 17.636835 22.8027 9.916952 -2.9581976 6.469676 7.8577113 -9.9000225 -12.334803 -15.519814 -4.658277 -6.476909 -6.3004565 13.455807 -6.1021047 -8.033908 2.7267435 17.918316 -3.277936 24.762356 1.6222001 20.973316 -1.0804675 -3.552405 -19.20115 6.9050446 3.174521 14.21422 13.115716	Hydrogenobyrinate(4-) is a precorrin carboxylic acid anion that is the tetraanionic form of hydrogenobyrinic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a hydrogenobyrinic acid. It is a conjugate acid of a hydrogenobyrinate(6-).
11715738	-0.70892996 0.97343147 -1.1840035 -2.940476 -0.38855654 -5.7476373 -0.67209685 1.5748596 -0.43190527 1.519725 3.0377426 -6.263891 -1.1880091 2.5108502 1.2784414 -2.7102013 -2.0366967 -1.8997562 -6.4856553 2.255864 -6.005233 -2.511249 -1.9165897 -4.2437644 -2.301114 -0.51786673 -0.15270348 5.7878685 -4.092303 -2.172908 -0.10803273 -1.5221008 -2.7849956 4.559725 4.229333 3.643813 -2.9212778 3.6618936 -2.8257685 0.28077644 0.07968268 -1.6865835 -0.13379243 -0.74786735 -5.498712 -0.8670424 1.7608676 0.48496157 0.11167604 5.8398814 2.274655 1.5754814 3.2287183 3.0034058 0.8878265 -0.0409551 -0.6386006 0.92560554 -0.96397424 -3.3495288 -0.31094167 -4.9313264 2.3784761 5.1943974 -2.4165742 1.4515309 2.894696 0.41869047 1.4816548 -0.39559042 0.60171425 0.7866343 -3.306118 0.17558077 -2.173744 -1.9504354 -4.3187056 5.5932817 2.8782015 4.961635 -1.1111084 0.4192778 -1.1921163 3.7272098 0.92848605 -2.3520648 0.16554087 1.5902517 7.306116 -1.683431 -0.8232236 0.034156397 -0.90324455 -0.14858925 -0.18674321 2.4405077 2.1977267 0.016464248 -0.4062389 3.2602582 -0.7626185 1.6290624 -3.1182363 0.681065 -1.2614194 0.9257444 -2.7039673 -0.37178355 -0.07818234 2.8661883 -5.602831 -1.3980517 -2.8311448 -1.2486174 0.5087694 0.12141724 0.087939106 3.1441042 0.7717646 6.2827272 4.638752 2.3954396 -3.3712673 -1.1071064 1.5813874 -5.248241 6.0971107 4.0650244 -1.0821731 1.4090815 5.7248564 -2.8200488 -3.1722257 3.2292535 1.582768 -1.0578415 1.9379082 0.72301507 6.269339 0.41976595 -4.73258 -0.39477614 -1.1906306 0.98033816 5.938027 -5.89985 -2.8748417 3.8477094 -2.6564367 -0.42612916 1.0745416 -2.8676085 -2.197133 1.5661981 0.56402314 -0.5206685 1.7961111 2.817984 4.9922714 -0.120199636 -2.7586715 0.7664146 -3.1737287 -2.1731145 0.7985847 -0.6102154 4.2855034 2.298936 -3.291782 -0.0048656166 2.6916115 5.608353 0.103344545 0.55786127 -2.3915052 -1.6702123 6.185182 5.3859773 -5.032207 -6.7105556 0.4871286 3.481662 -1.9890422 1.4979961 3.4711769 3.394129 -0.21418017 2.027885 2.1487336 4.381102 2.526209 6.3041363 0.588088 -0.49894366 0.47659412 -2.2687447 2.3798554 2.6502051 0.8352858 0.35161942 -2.5340102 -1.7904545 3.6333702 4.6067944 0.9147028 -0.0988109 0.5588814 -0.1753472 1.3412555 2.192652 -1.7915065 -2.2280433 -2.3699741 -1.7842443 -0.7943202 1.128571 -0.34179065 -0.6016323 1.5287381 -1.2697923 -3.0935533 0.38860953 -3.5875576 1.9079895 -5.7191544 -1.4346336 -2.2661371 3.1920676 -1.35655 3.8522058 1.3083965 3.7126708 -1.6842978 -1.4817218 2.4945786 -1.0085337 4.482604 -0.10137366 -3.857576 -1.6121536 -1.9704573 0.96351695 1.9988267 -0.7895847 1.3044816 1.8390452 1.266301 -2.57995 -2.5210814 -0.027117573 1.3347152 1.3380243 0.878328 1.4437231 -1.3876495 -1.3755444 1.3966212 -2.1976624 -1.2453421 1.0613192 1.4346087 -1.4021325 0.32504335 0.35936514 2.3632271 -0.36262012 1.454018 0.6010903 1.7722156 0.16240036 -0.15697353 -3.8125725 -0.9892525 2.6326003 5.6283484 2.2014475 1.1113589 -0.3031665 3.4327133 -2.1343818 -4.4637127 -0.03273581 -1.6859618 3.2808428 6.762385 -1.5550883 0.08956538 -0.5086217 4.8354087 2.390963 5.8978977 -0.4684329 5.2899017 -4.1031933 -1.339474 -5.367854 -1.3048768 -0.022868179 2.5444896 2.25206	(2S)-2,6-dimethylheptyl hydrogen sulfate is the (S)-enantiomer of 2,6-dimethylheptyl hydrogen sulfate. It is a conjugate acid of a (2S)-2,6-dimethylheptyl sulfate. It is an enantiomer of a (2R)-2,6-dimethylheptyl hydrogen sulfate.
440758	1.0609576 11.128793 0.28830293 -0.33347404 1.799609 -13.870397 -3.124853 7.2724695 7.716369 5.7516737 5.732462 -9.99169 -2.773535 9.344848 5.128962 -2.4322238 2.873383 -2.8786957 -20.123062 7.9700294 -9.038372 -7.248785 -12.815252 -3.2099526 -9.674445 1.1380402 -3.4709575 6.533753 0.5990911 -8.840227 1.3414443 2.3470953 3.6070914 5.494737 12.54441 -0.07005274 0.826509 6.6844163 5.2044773 -4.3337975 -7.460327 2.5287266 -2.7193031 -2.566117 -7.436632 0.32280403 4.1519837 0.3214005 -0.77022344 5.104865 9.092415 -3.2907352 5.156551 4.956286 8.659447 -1.1559553 -2.042437 -2.031098 -5.703651 -5.396655 1.2929058 -3.8282504 3.7936609 4.668275 -6.616685 0.99485624 1.8558263 2.1435099 1.0792364 1.8061298 0.11499369 2.1659424 -9.18337 2.313064 -0.9087982 1.5041492 -9.430727 7.910059 2.4856312 4.4015813 -2.5125828 -5.068305 1.2200652 5.41778 -1.021165 -0.22665372 8.335018 1.8464924 6.4730353 -6.9610195 -2.3624694 -4.4074535 2.6518536 -1.4084597 -3.5454865 -0.7760733 7.504415 -2.1676772 -0.034264795 -1.8996677 3.9657583 1.2951078 -8.98782 0.6617791 4.6336303 -1.5446618 4.8412514 0.09152616 1.9000881 8.60342 -6.751064 0.6908945 -1.8444481 -3.094604 9.983009 -1.9215971 -0.9066442 0.6225966 11.037593 5.7852664 8.146932 -1.7274576 -16.110514 -0.6689906 6.4118447 -9.635394 16.455236 6.199704 -3.4702413 8.384016 3.1080105 2.216917 -10.268375 10.168609 17.615034 2.1330507 6.143977 -2.6556044 12.08475 10.443889 1.4630283 -1.4192455 3.9615102 7.045467 14.515437 -5.974945 -5.4844623 14.691646 -12.089778 0.8279959 10.508817 -0.040127426 -14.457922 0.14021683 -3.1766224 3.700291 12.474754 8.724777 9.860987 -5.966815 -4.471541 -0.7032284 -12.65171 -1.7522881 2.860732 -9.408748 21.458237 5.6322527 -5.193508 -1.6094615 3.7652848 0.41920242 9.725685 -5.4452877 2.71555 -1.4579949 7.1670923 0.35294938 4.2707577 3.116956 -3.4826746 -0.3318133 -1.9409075 -4.4357886 7.6528873 -1.2509004 -0.99744743 -2.63405 -0.0575649 -5.1212516 11.682804 2.4097793 1.11384 -0.89304215 -2.3544767 3.8315573 -0.9244423 -4.6711006 -0.9788496 -1.4827781 0.1960487 -4.855592 7.2327323 9.375171 3.6783226 2.744716 0.8849005 -5.847133 5.7711225 7.7978134 2.3111563 4.2290044 -0.4171525 6.733925 0.17253405 8.035613 1.2442077 7.300431 3.6712608 -1.6810209 -0.13908657 -14.696485 -3.4430227 3.3838549 -6.355746 -7.701056 -2.5647435 -4.457079 4.02806 -4.11882 -0.04429345 6.8957367 0.4798191 0.8441604 -1.5733205 1.3362911 7.0477877 -0.14562894 -2.1973615 -3.2488687 0.76721644 -7.014169 -5.3018575 -0.16649647 4.4095864 -1.115283 1.4341447 -4.674093 -2.4665775 -3.9775064 4.8460903 4.3883505 5.016517 1.8217866 1.6985034 8.162194 -1.9310589 -13.04156 -4.0357304 -1.9154811 -5.0443773 -2.276179 -1.0794609 3.4086447 1.1799858 -3.959391 2.218594 2.171158 1.7181773 0.53146136 0.80605054 5.069496 4.882898 -1.9831812 13.69898 1.9724146 3.369893 -4.818011 0.05080367 2.3598647 3.3193932 -6.03528 -2.603476 0.42611507 5.3184876 -9.515708 -2.0609891 -4.873187 3.2041223 -2.8149164 4.7901897 -3.2912238 8.433144 -4.6210003 2.675861 -6.293725 -2.3652227 2.3260517 0.85714334 1.7952113	Adenylyl selenate is the 5'-selenonooxyphosphate ester of adenosine. It has a role as a mouse metabolite. It contains a selenono group. It derives from an adenosine.
101465	6.4424443 5.306971 -2.413825 -3.7525291 -5.14489 -8.273901 -6.5317903 -0.6902486 0.9253676 9.432004 6.79596 -8.7929535 -1.310597 10.483202 1.7316163 0.88160646 8.426977 -3.854605 -9.145098 6.9679937 -10.048154 -9.451656 -10.074022 -3.0675178 -10.151673 3.2162435 1.6667469 17.447477 -2.0660048 -7.4494205 1.3799913 1.316979 -2.7704015 7.1213202 12.319507 1.0885162 -2.4928565 4.581879 -7.9308524 3.052471 -5.558897 1.1682869 11.569305 -0.57255936 -3.0247679 -4.1314197 4.434371 -2.2009654 -2.4422975 6.748811 6.8582387 -4.124085 6.358767 -1.339241 3.34153 6.320396 2.8158834 6.1547914 -1.5070335 -0.65899986 5.5776105 -9.801802 -2.2654638 12.554212 -4.77769 -2.4214036 3.7334108 5.765702 2.2513099 -3.448641 -4.870635 5.211904 -7.0599046 -1.6208016 3.9211338 -7.3459787 -3.4619787 9.222008 4.388037 6.0853524 -4.0117354 -1.2671148 -1.538437 9.227795 3.7508173 -8.945556 5.2915225 -3.990976 14.822231 -5.9821267 3.3700247 -1.8780491 -3.1661348 3.3272312 -2.7788537 7.124964 -2.2504008 1.6344712 -5.2569427 -0.57100266 0.73557067 -9.299158 -8.964107 0.589611 5.4523835 3.4753895 -9.761281 -7.1726556 -6.6980114 8.587251 -9.205778 0.53924614 2.75347 0.43253618 5.7995944 -5.9724054 0.056486033 0.6560316 5.6908603 9.166712 4.281591 4.3121467 -3.6185603 -1.7759039 6.8337536 -11.970642 11.558527 6.846622 -5.4388776 8.13106 7.673392 1.1203423 -10.994034 2.4607072 8.271368 1.6551888 5.108269 4.9628158 10.833905 7.06776 -7.704315 1.0028054 0.30720958 6.4147167 1.4400461 -8.656154 -6.116183 5.3628407 -5.442171 1.0237551 -4.160303 -3.770879 -7.7059 3.6399696 5.512255 -3.7199361 6.1358786 5.371235 7.3189974 -4.1279917 -8.263175 2.583622 -7.0005302 -6.2869396 -11.690735 -3.0464149 8.356977 2.1112807 -5.134084 -2.6487558 -1.9667306 5.486342 0.6579869 2.916663 -3.4703147 -4.3539095 1.0649828 11.377512 -5.1636233 -1.3071066 -1.287534 7.0605016 -7.664138 -0.0018576719 7.4289002 0.83735347 -2.2033415 1.0828685 3.1872096 6.0455327 7.932507 9.416573 5.663583 -7.6625967 2.2277162 1.5143843 7.670436 1.7993 2.8429892 3.7240555 3.8099394 -0.16825019 7.876055 8.829327 4.73657 5.7679524 3.5104084 -0.27167803 2.2478998 5.906037 0.68175614 -3.3320973 -6.4459376 -6.3584285 1.5406204 3.884101 0.5333957 -4.4357667 -0.7782341 0.051644094 4.824552 -5.544891 -4.5942216 1.043757 -1.7615279 -6.9773874 -4.485907 2.2970293 -2.5767689 7.801525 0.014279425 -0.5032592 3.5595534 -2.62489 4.692023 3.014629 5.0174127 0.5557345 -0.03404101 -8.734973 -7.26731 -0.32532802 -2.528144 2.105217 -4.1185293 -0.33943063 -1.2230618 5.1808934 -2.7333713 -5.8644733 4.4068484 1.7265555 -2.7528431 3.8680005 -0.3507893 7.17934 6.7985163 -3.703815 1.0376781 3.682948 -5.6306715 1.417065 -5.8853087 -0.042310327 -4.817388 -2.9541109 2.5152657 -3.1328893 6.042631 -2.194445 -2.1276236 -3.1124008 -5.1429834 7.3914733 9.005677 -1.6141129 -0.6752821 -1.8926249 -1.955819 -7.9395285 -10.999329 -1.974308 0.7891585 1.9705663 2.9028003 -7.724756 -12.641012 -1.2743818 11.039743 4.9343805 4.442314 -0.34387276 13.196192 -2.3357785 -5.122628 -13.017548 0.74015695 -2.867656 1.8738136 5.5503006	22-ketocholesterol is a 3beta-sterol that is cholesterol carrying an oxo group at position 22. It has a role as an EC 1.14.15.6 cholesterol monooxygenase (side-chain-cleaving) inhibitor. It is a 3beta-sterol and a cholestanoid.
85888829	-2.0162563 2.2383835 -3.097033 -2.5609245 -2.4129007 -3.9359884 -3.0193548 0.47191727 1.0571284 -0.20136099 5.653114 -6.6983666 1.7912729 11.131064 4.033172 -0.9547031 4.611389 1.4910903 -9.078471 3.2909102 -0.0645147 -4.6942406 1.5245714 -3.351402 0.52043486 -1.5869522 -0.91422975 7.0243306 -2.2663321 -2.5483258 -0.06615639 -0.22732073 1.9525592 4.132049 1.1778338 4.2435923 -0.940927 1.1776091 0.95228463 -2.2796931 0.96540666 1.0021894 -0.70407975 -7.151044 1.5138626 -3.1205428 4.996675 -3.2596018 2.3972464 4.4524035 4.806273 -1.1638906 1.3511311 4.553152 -1.5370777 1.992548 -3.5976372 -3.7663386 -1.4358621 -1.1669513 -3.1625507 -0.95506287 -3.5262134 1.5613613 -1.7264936 -1.7697941 1.6187581 4.0915294 -2.0398724 4.5167537 3.706556 -0.014097698 -1.426127 -0.8212028 -1.6721691 -3.9689658 -6.019044 8.495433 7.4975576 8.075866 -0.18402636 -3.3736222 0.19147903 1.8161887 0.60087055 -0.31971267 -0.5769707 -3.6720018 7.7803154 -4.1326594 -2.3998275 -2.720903 0.08937357 0.28732154 0.24451518 3.0379624 2.5517406 1.6348861 -2.3553305 0.6590513 -0.44585615 -7.2735953 -6.7610755 -1.94715 4.4515586 0.44212475 0.0027017668 -4.1391935 0.9382253 -0.5416443 -3.4747694 -2.470377 -3.3139224 -1.3737539 5.0193896 -1.4579706 0.92236996 -2.2613485 1.7739865 4.50191 4.036057 -0.40189397 -3.946044 -1.6465888 5.556385 -5.5076747 5.267037 2.1288483 -2.5330355 2.477345 2.8941011 -0.20757732 -6.4213576 -1.8013994 8.570287 4.055971 0.52337915 -0.17930788 4.322541 8.061865 -4.1759105 -1.7686479 -4.989357 2.2837224 6.508267 -4.867787 -2.8958364 0.23836564 -4.4147716 0.8411107 5.5300164 -2.1023343 -13.378633 2.985104 -1.247282 1.3053647 4.9599514 1.3848768 -1.3922365 -6.384961 -1.9160473 1.8938501 -2.123989 -1.5641985 5.6286387 -3.0301824 7.0701036 4.19116 -1.2101443 -3.5174236 -0.20739259 1.1841961 3.6213531 -2.0634549 0.08588785 -1.866658 3.5403187 1.7217189 -1.2381951 3.868605 2.4791763 -1.1650157 -5.669136 -3.4197774 1.4217122 -3.028197 -5.8072205 5.3154273 -0.17027739 0.66260624 1.7069192 1.3789033 1.7599337 -1.0434979 -5.0140777 -1.3362579 3.2536232 -3.8140216 -0.4109701 -0.8051766 0.73399085 -5.9588623 1.7711561 2.7002225 -0.8162405 1.1551552 -1.115788 -3.178753 3.824489 0.9727346 0.57203615 6.6631107 0.94170195 0.9385375 2.760564 -0.5470775 0.038798876 4.0860767 0.26652268 -1.2603922 1.3452339 -5.773868 -2.370863 0.16405788 -5.0766377 -2.0571861 5.8919554 -3.0453851 0.8996974 -5.6860204 3.6676164 7.099381 2.4416091 -3.824334 -1.1782229 -0.046207294 -1.5879456 -0.11002922 1.5141767 -3.002753 -0.7345915 -4.507474 -4.6878824 -0.66107273 0.6182466 -2.9526036 2.9656212 -0.91685224 -1.0450813 -0.6738567 1.6715243 4.0211053 2.2776487 -0.005409561 -1.2409115 -0.5227679 1.893083 -3.3029416 1.4263109 -3.9413273 -0.14908609 -5.8461814 -4.908302 3.098595 -4.039742 1.2843595 1.7405837 1.3273629 -0.7753341 2.5038433 1.6231949 -1.4981618 0.8224097 7.8038583 5.1968093 -1.2611961 3.7299252 3.5907407 2.5719223 -2.250067 -8.266536 -4.6609306 -4.98129 4.7763953 5.731684 -4.2260637 1.8017771 0.4930392 6.0220776 0.6428461 -0.58278424 0.9829328 5.832844 -1.9532555 1.2518257 -4.9029217 2.7606936 -1.0450779 1.0109377 5.437569	2-O,3-dimethylflaviolin is a member of the class of naphthoquinones that is 2-O-methylflaviolin in which the hydrogen at position 3 is replaced by a methyl group. It has a role as a bacterial metabolite. It is a member of phenols, an enol ether and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 2-O,3-dimethylflaviolin-7-olate.
71768172	3.7795815 8.896344 5.1478333 -8.500511 2.585321 -8.166485 -3.669153 7.194031 -3.964526 5.7809386 10.444967 -7.9741707 1.4688072 -2.158338 -1.0014522 -5.5625277 -0.21119678 7.048795 -12.788747 1.3225551 -7.653116 -4.7920117 -2.4725916 -13.348814 -5.3480387 7.552463 0.20973381 11.532256 -7.362938 -7.439591 0.56974363 -7.011653 -3.130759 6.6236997 12.063467 6.7225585 -3.9458036 16.111942 -1.9193615 5.490217 -3.6031394 -10.417001 -2.3816743 -5.773625 -12.29771 1.4649885 0.17019522 4.078905 -2.51288 7.009641 11.880169 2.9227288 8.729904 5.7654953 7.006894 -9.703199 1.0407743 -1.5960128 -2.9082928 -5.196042 -0.4632966 -11.538751 2.6434212 14.181018 5.1068625 1.5920169 1.5812092 -3.0080023 7.1487317 -2.809918 0.21266063 1.3402431 -7.1498747 5.956446 -3.2858634 2.0562031 -5.274381 8.324946 2.4547567 3.4695837 -7.6074643 -2.793903 0.09538873 6.4967456 1.4993066 -0.53667426 6.932824 6.046336 15.1397 -6.1647415 2.2901227 6.049784 7.06859 -2.3315241 -3.169954 -0.86341095 4.8398237 -0.7164328 6.926446 6.162901 7.768237 6.5462103 -6.9523134 -2.280844 -10.410003 3.45268 2.8007357 -1.2703209 5.426779 11.502931 -7.2451897 2.415216 -10.41766 -1.0752994 4.7611365 1.5432562 -4.72467 2.3389328 8.081991 9.265005 15.68981 3.0063539 -9.6132555 -0.6058717 6.320359 -20.42599 12.402192 15.054907 0.7528635 10.424209 12.879043 -6.362331 -6.3309875 6.9005 10.703514 -2.2433453 6.2481003 3.1538172 17.895071 2.8440545 -6.9740295 0.37043855 0.6739744 6.59852 14.789568 -17.893988 -2.9697917 16.299183 -11.808344 2.1654375 4.6240983 2.299325 -11.245926 0.94092524 -4.232221 5.2351217 8.350807 14.212572 18.751768 -2.3906343 -13.247737 2.9345713 -8.227203 -8.205708 9.94344 -1.6960638 8.86332 9.945494 -9.528799 9.781179 7.421439 11.545624 -0.46843186 -0.5236627 -3.3605843 -2.3445547 18.203142 6.7058992 -9.75668 -13.9543495 0.70841044 2.5107682 -5.701608 0.7414325 7.2230163 4.298857 -0.9634882 0.72834206 6.722896 8.6098585 3.6845016 17.941765 -2.2585163 -0.7795776 -2.5690653 2.3791065 3.1404278 6.600843 3.9379034 2.6009698 -10.02651 -1.2281308 5.913507 6.5085516 4.001758 -5.7645555 0.33968067 -0.021761417 1.5747094 4.2043056 -5.8590717 -1.6579353 3.7580137 -10.172708 -2.1335876 -0.8127597 -5.9345436 -1.0514588 13.702786 -3.4893925 -4.4686017 7.1339355 -6.296902 6.7678533 -19.924526 0.5290519 -7.1081276 0.22445348 -6.6248775 6.976526 1.5711837 4.740891 -5.632247 -5.9725227 2.7359765 -0.014061553 15.500527 -1.1518036 -6.393682 0.0036997795 0.87808824 -1.6135997 3.8392274 -5.4134536 5.9971886 2.8588636 0.12880155 -1.6276532 -3.9975348 10.232645 7.5062165 -0.4215633 0.24891855 0.9335927 3.390543 -3.0568395 6.821807 -11.993901 -6.4182396 -3.8741589 3.3635466 -6.1157575 0.726681 -5.414029 9.433064 -0.9872845 1.4563673 -4.7363553 9.372714 -4.8354363 -5.7003064 -1.3954135 3.2603357 -0.3503645 5.6404996 15.101387 -3.128288 -8.7992325 7.2532954 -2.9693 -2.5886812 -1.7943379 -6.975547 -2.939498 11.742635 2.8543391 1.8651643 -4.420991 7.89773 5.043674 9.980691 2.3236346 7.597194 -3.354588 6.3782682 -8.484116 1.688741 0.8150994 4.696206 6.720551	2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 18:1 and an oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It derives from an oleic acid. It is a tautomer of a 2-oleoyl-sn-glycero-3-phosphoethanolamine.
23617374	2.3242953 8.428623 1.0091876 -1.5481389 2.8571656 -12.31244 -1.8757783 5.005793 2.925371 4.423454 3.9529524 -5.2639933 -3.5212836 4.606196 2.5161006 -5.841836 1.872325 -2.188827 -12.837909 5.8666635 -4.5747223 -7.5700984 -8.191475 -3.1124606 -4.4053993 2.427413 -1.1865373 3.414919 -0.6650579 -7.3946443 -1.5984677 -1.9083056 3.0219781 3.6787467 7.410988 1.0686271 0.3003275 5.8672123 1.0188873 0.50088954 -8.234428 3.6601546 -0.9939168 -2.0750065 -4.2363477 2.2995052 3.4586384 -0.9847827 -3.7545621 2.5364037 8.426217 -3.2081203 5.1019635 2.717963 6.9119153 -1.6382459 -4.202643 -2.0411868 -6.10652 -1.3015181 4.759303 -3.607118 0.4024612 1.9036486 -2.9191372 3.5936606 0.56558335 0.63936305 -1.3142195 -1.7916292 1.1507014 3.1689234 -7.4343524 0.6650208 -1.4585795 -1.8733041 -9.747856 3.1810272 0.252728 4.268103 -0.92008376 -6.6358247 -3.4587297 -0.2408993 -1.4751027 -0.5029853 5.868259 2.4205835 3.392041 0.055319503 -2.7790258 -1.5527952 0.88875747 0.74984944 -2.5469255 -0.778222 6.03551 -0.63531023 -1.586863 -1.9390153 4.262965 0.34144646 -7.032465 -0.45556432 1.4365741 -0.10542764 2.8792508 -3.0364687 2.819859 4.570151 -2.6082907 0.2650845 -1.2567068 -1.003048 10.7804365 -1.4985293 2.6747105 -0.6633073 4.962828 5.239285 7.6517262 -2.9404829 -9.23657 0.0938226 3.918044 -11.367706 9.782364 5.965264 -0.81471574 5.164 3.8714721 2.3816493 -7.6012197 7.5751553 12.127846 4.265556 4.2019377 -3.6208594 7.80218 7.1600804 -1.0686872 0.74619263 3.0461974 2.4078856 12.784943 -5.055322 -2.1750793 9.171049 -6.576393 2.0036414 8.724177 0.66387236 -10.022241 -1.4122388 -0.4047495 3.1978073 8.774594 4.1701617 8.627807 -4.4753766 -6.269809 0.9922156 -5.169314 -1.5423762 5.1965203 -5.2263255 15.522459 3.388115 -7.524419 -0.6861808 4.5775967 3.9752467 6.864159 -1.1258878 0.08929816 -0.98932034 7.89359 4.080212 0.78026897 -1.1639555 -1.2575529 0.61126894 -6.661227 -4.4343 1.5821908 -2.9075744 -2.1496315 -2.5013363 0.7026966 -1.5406061 8.409301 3.489524 0.45626688 2.7486863 -4.841701 1.5192199 3.701242 0.11382711 -1.5155947 -0.18185431 -3.492675 -6.7759485 3.1518564 7.911455 4.0207844 1.660457 1.6653274 0.16205049 4.8775353 6.2016973 -0.31785205 1.7007587 -2.2738814 -0.64962626 -0.37939587 3.0117064 -1.3183306 3.1427228 5.8013253 -2.7389152 -0.19085118 -4.6091843 -4.100174 2.5738158 -3.4722147 -5.2500443 -3.146798 -2.0858097 2.670321 -1.0475494 1.0552889 4.6976657 0.42388588 1.1917816 -1.9564519 -0.9075006 4.6259604 -2.9463482 -3.7252064 -2.6237168 0.6674771 -3.180763 -4.379533 -0.676767 4.017652 -1.5683603 2.916782 -0.6745247 -0.60247284 -0.55579776 3.195816 4.2431297 0.6839214 2.0420816 2.346389 6.2950177 0.059535593 -7.763712 -2.2676647 -3.0604382 -2.448994 -3.5056438 -0.85212123 -0.7559545 1.5917767 -2.261033 0.6568827 4.2139425 2.9129093 -0.75158185 0.5334666 2.425761 6.3176875 1.9868805 8.360109 4.975526 2.4607506 -2.6573334 0.37122878 3.457329 2.4125884 -5.99438 -3.6335492 0.40596348 4.1868286 -5.97778 1.3490728 -3.7389035 3.0151918 -0.20079187 4.754741 -0.7562932 6.966439 -1.3556861 4.14481 -6.2492948 -2.2673032 1.767612 5.734021 5.6216726	NMN(-) is a nicotinamide mononucleotide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a NMN zwitterion.
46878411	2.6875303 16.232925 2.3874495 -2.052366 1.7146237 -19.97308 -4.100153 8.027355 6.4950986 5.495143 9.2577305 -11.152846 -6.026099 9.909729 1.5476964 -3.928709 1.4595968 -1.7716916 -22.821795 9.3914385 -11.395832 -11.686534 -10.226952 -6.132796 -9.719009 4.268384 -1.070889 8.2143135 -3.4446507 -11.616571 0.17770636 -2.7863097 -0.28035787 8.273509 14.392868 3.697156 -0.2081714 8.864729 -2.2598417 -1.8015323 -8.690386 3.158204 -2.5634532 -5.131323 -9.3947525 1.6078874 3.8621914 3.4418406 -2.532059 7.3119807 13.634494 -1.1276426 7.3355308 4.4920316 10.869784 -3.048581 -0.65308595 -0.14458166 -8.4227085 -5.8379526 4.008805 -8.283474 6.7802973 7.5115223 -4.015439 -0.44443905 5.8148093 1.9386251 1.6365179 -1.3109834 2.5583215 6.7071633 -11.155583 4.194918 -3.1796875 0.36138508 -12.327227 8.817005 2.591575 4.4048505 -4.8722043 -9.465012 -0.67350775 1.9985862 0.4355746 -3.2735348 11.818108 7.903784 11.30464 -4.6014423 -2.3663907 -5.575395 2.4359255 0.47596443 -3.523544 3.3822327 8.269323 -0.09579888 0.9620176 -0.05367162 6.8925924 3.403261 -11.578581 -3.4777951 2.358112 -3.807308 1.2693454 1.6360483 2.8754714 8.763333 -8.664066 -4.8416915 -5.3615007 -2.482622 14.938263 -1.91821 -4.221839 -0.19200084 10.538647 7.1084294 11.59162 0.3134677 -18.555117 -0.41590178 7.2956133 -12.791882 17.034618 13.757186 -3.9961927 11.41097 4.959593 4.747906 -11.802744 10.187254 19.738806 0.44690242 6.249987 0.50237113 15.990119 8.461873 -1.4882293 -3.3000069 1.4115027 6.887375 20.68752 -9.334887 -1.9166502 17.524342 -11.096918 2.6478932 10.65027 1.8638065 -18.080456 -0.36074203 -0.19892472 6.2606115 13.601209 12.951311 14.10111 -6.978862 -8.955781 -0.6653055 -13.052097 -5.467307 5.6748347 -6.1335263 23.09258 3.6525044 -8.70653 1.9377413 6.5456142 8.22285 8.733437 -6.5623097 -2.785384 -1.7478375 16.229002 8.115918 3.0804222 -2.2646642 -5.643757 0.2367399 -8.359689 -1.5433571 5.385857 -2.155461 2.7832596 -3.5095372 4.6359444 -1.6758004 9.230755 7.0347185 1.884786 -0.112076595 -3.1748812 5.7477665 2.8330898 -1.5738616 -4.453135 -1.5751545 -4.6953607 -4.4485984 6.767002 10.170684 8.727741 3.0461874 -1.3921709 -3.423699 6.782584 6.9099507 4.107147 -0.53334814 -2.9670577 4.7332253 -4.990913 7.375077 -0.9460003 5.39847 9.351658 -5.113483 -3.2308953 -9.665297 -2.717245 4.992614 -9.296583 -7.897997 -6.2380095 -1.6418825 -0.16066352 0.18537395 1.9669386 7.471122 -0.054662332 0.8700098 -0.13796218 -3.8387537 10.905541 -1.3162717 -6.2775264 -5.653828 2.4932332 -4.8555017 -2.1319678 -4.6831946 10.848048 0.55419564 -0.38261747 -4.2719626 -0.28608152 0.94313306 7.3222055 5.755146 2.7438102 4.279077 2.9578235 6.4277577 0.19542706 -12.64322 -5.768112 0.8435534 -0.1040991 -3.3078635 0.021367878 -0.05006113 4.237805 -3.214383 3.0440884 2.0529 5.5551906 -3.2699006 2.0733392 4.1165566 2.2921195 -4.6431174 17.374245 12.472551 2.1917012 -11.647061 2.5849054 4.897279 4.6511197 -6.6251745 -4.2242765 0.78170305 11.118011 -7.6611514 -2.236133 -5.5837574 7.0824256 0.21409594 5.3579016 -3.0556438 14.701018 -8.992856 3.205295 -10.8877325 -7.2001023 1.9679698 3.9019294 6.8298078	CDP-ribitol(2-) is dianion of CDP-ribitol arising from deprotonation of both free diphosphate OH groups. It is a conjugate base of a CDP-ribitol.
16219829	4.217288 5.191274 2.4904718 -8.755049 2.1672823 -4.1658463 -4.4120374 6.8519907 -7.7257814 5.428349 7.6345086 -9.569739 2.9843996 -3.857051 -2.1438234 -5.5827446 -0.17154801 8.142359 -11.102201 -1.7306367 -5.1260467 -3.2622283 1.4835742 -15.973754 -3.2867243 8.850466 0.43682858 11.63427 -7.836058 -6.7946835 1.3773156 -6.3770256 -1.7417818 6.941419 9.706828 7.0318575 -5.902364 17.49915 -2.7676818 8.838946 -1.9712445 -11.439672 -0.6944474 -3.3096647 -12.143968 0.19007824 -3.1397996 4.1346393 -0.7947295 7.7436094 9.000171 4.7673497 7.648903 7.059936 4.692534 -9.670898 1.5477893 -2.416959 1.0871387 -3.984863 -2.5073993 -13.44712 0.14120409 16.280209 8.478946 1.2176212 -1.2061305 -2.6665354 5.288775 -3.3340023 0.06104207 -3.4515438 -6.036121 7.274199 -2.4847696 1.4347439 -1.5524886 8.573367 2.2520523 1.1567864 -8.334607 -1.2387427 1.101632 9.486361 2.3164127 -0.085471556 3.3792028 3.3551018 15.895301 -8.770353 3.8052511 8.669834 8.246233 -1.9985694 0.61422545 -2.1462283 2.257626 -0.568826 7.98906 9.287354 6.336699 5.569781 -6.0503297 -0.45674038 -12.073804 7.695464 2.8494701 0.8388912 4.8355055 12.027504 -5.9672503 7.3806977 -11.328051 -2.571023 0.6185856 -0.03934264 -2.638781 5.659929 7.826913 12.161778 15.305932 4.19979 -6.105592 -0.722061 5.482802 -20.2794 9.083081 13.481597 1.4482467 9.52859 15.155359 -10.181349 -4.902415 5.6554275 8.872728 -2.8436651 5.9174814 4.212105 16.319897 0.8807868 -8.773996 2.209507 -0.1062845 5.5249395 12.992115 -19.64421 -6.5807757 13.469319 -10.930033 1.7556458 2.8229573 -0.14775996 -8.732811 3.7159717 -6.910489 4.723567 6.598116 13.097282 19.16286 -1.5148448 -13.774088 3.464832 -7.2368884 -9.216539 10.499369 1.713158 6.3447685 13.0215645 -6.56046 9.768779 6.144678 11.5995245 -2.216719 2.306949 -3.137228 -0.4935509 16.879356 6.1791973 -15.486369 -15.515071 1.4415482 2.424673 -5.678517 1.3795033 9.361448 5.8698483 -3.0473554 0.80066156 6.201544 11.164317 1.806562 16.549498 -3.3836443 -0.49635106 0.16776285 1.7623497 2.2699392 8.933376 7.0838556 3.2047884 -8.294608 -0.8875589 3.9908562 4.137232 1.9720551 -9.739861 0.81449026 0.0028844401 0.017273873 1.043054 -6.9221845 -0.8394222 7.824276 -13.129306 1.407965 -2.0486493 -7.769036 -3.6137574 10.7921715 -4.3092036 -4.6142797 8.928733 -7.671282 6.163223 -23.461082 3.789617 -6.790949 -0.3372995 -7.944589 8.548926 1.2076215 2.3306913 -6.098552 -6.6532617 1.031455 1.6657267 14.948314 -0.41440192 -6.104609 0.07640676 -1.6439117 -3.4914725 4.805265 -2.936732 2.9869604 4.8624983 3.6419494 -2.5904582 -5.3226724 10.869691 7.7980404 -1.7724079 -1.4500618 2.009951 2.565706 -4.4779243 8.388068 -9.114351 -9.100553 -6.4053106 2.760845 -7.130267 -2.266974 -6.381279 7.758172 0.29087788 0.82734305 -8.482371 9.352288 -3.6169713 -6.947477 -5.817019 2.3146784 3.2953486 -0.20887747 14.54472 -5.303054 -4.8993907 10.049945 -5.734918 -7.4611373 -0.23899233 -4.652971 -3.0633326 10.745993 6.641276 2.9040515 -3.0877159 8.365201 8.514477 9.958379 3.9814909 7.4898024 0.0378877 5.911258 -7.9335313 7.403227 -0.23021527 4.182966 6.426064	Lauryl palmitoleate is a wax ester obtained by the formal condensation of palmitoleic acid and lauryl (dodecyl) alcohol. It derives from a palmitoleic acid and a dodecan-1-ol.
134160297	1.6826893 8.614169 -2.8569713 -7.377543 -2.374941 -7.477207 -5.784184 5.9446306 -6.4814243 5.4359426 8.271471 -13.288852 1.8489003 5.3026376 -0.83434594 -5.4347353 4.0756445 3.7940025 -15.620246 4.1376467 -6.482702 -6.8863115 -3.2201476 -12.943623 -4.81852 5.271039 2.983114 11.415162 -7.996584 -8.858522 -0.48385283 -4.3982425 0.19223864 8.493244 10.707625 7.9391737 -1.8184994 9.970698 -2.710006 7.115985 -1.367265 -5.96137 -0.13770887 -3.4171216 -11.694348 1.2221179 -0.27801573 1.722665 -1.8991463 5.520068 8.535322 3.5962403 5.5692215 7.4263935 2.5095308 -3.513528 -0.9136348 -1.3963717 0.1756236 -5.123875 -0.76367974 -10.069777 2.0351613 13.370439 0.23108646 2.8332753 2.9748373 1.2393999 3.104853 -2.4883273 4.286859 1.1811644 -8.527532 1.7870715 -3.2421486 -1.0643029 -5.006807 9.619705 5.818698 7.0067716 -7.3692164 -3.3654075 2.011367 9.752796 2.41443 -3.2424862 0.5041528 2.255638 13.431379 -7.324862 -0.049045652 3.1820612 5.9009175 -0.5636929 -1.8999368 2.9742794 0.36695594 -0.3524757 -0.024579376 4.9688277 5.21095 0.16988033 -8.8508415 -3.0292866 -4.833658 4.8848367 -0.7098678 1.1694852 1.3555028 7.4935193 -5.840037 0.5967763 -11.651474 -4.809066 1.3573592 -2.2762718 -1.9458654 6.175347 7.07557 12.399918 9.61029 1.9415619 -5.610017 -0.04151772 5.704392 -14.83191 11.769498 12.5078535 -3.5085447 6.147854 13.215333 -5.4425797 -7.771326 3.2414246 12.240033 -2.8989587 2.7120032 2.1960783 16.557589 3.7945352 -5.3597145 1.2997315 1.4797392 7.9672003 12.606412 -15.853466 -7.2358103 10.383539 -9.274272 1.0519133 2.4578323 -3.1888595 -14.539337 4.6107173 -2.5457246 0.8176597 6.9759693 10.401991 13.418884 -3.7156923 -11.1427555 5.25613 -4.98464 -7.524233 7.325935 -3.3031027 10.620628 9.380579 -4.4555793 3.785195 1.2027391 9.888916 1.8374386 0.51197076 -2.933093 -0.75546074 14.881112 6.5455327 -10.359561 -9.651222 3.9982462 -1.0145727 -9.614629 -0.830511 9.166251 3.0430727 -5.731761 0.6048607 5.5333977 7.1703167 6.9655013 12.43705 1.30067 -3.7185419 -0.0143052675 4.231893 4.4591484 3.6680217 5.3700547 0.72495896 -3.7489538 -2.276444 2.497955 3.6352174 1.5469152 -3.6393182 2.4509614 -5.011749 5.412797 0.43804207 -0.48262852 3.9451554 6.017664 -6.6493936 5.0751944 -1.4079818 -3.6502151 -3.819098 6.317797 -3.3604314 -2.8800023 3.434634 -7.195733 5.6613674 -19.167046 1.5456944 -5.9655128 -0.2480169 -5.5343375 5.386489 1.9622476 4.262391 -2.2540188 -6.191353 1.9479095 -1.3703852 9.222061 -1.5169715 -5.134904 -4.5773473 -2.3560915 -4.8891478 -0.38649303 -2.629355 3.2298443 0.8733911 0.59221244 -1.4943521 -6.0475907 6.226594 10.545247 2.9786522 -1.4783248 4.360796 -0.3447367 -3.6394293 10.914113 -7.772026 -5.454896 -4.771029 2.327922 -8.205248 -5.650859 -2.6666503 1.3921717 3.7540073 6.711103 -2.9728374 8.16752 -2.7456796 -3.8792 -3.7141643 2.0536287 5.469528 4.032054 8.248496 -2.1343045 0.4917823 3.5803924 -6.1157374 -11.870237 1.0202552 -2.9791815 1.2725357 9.779076 1.1279997 0.014042683 -1.1596725 9.746909 5.6804476 8.016564 0.38487327 9.802683 -3.3068104 1.664402 -8.307725 4.4278708 1.0477464 4.0052853 5.437199	L-lysyl levuloglandin E2 adduct is an L-lysine derivative that is a gamma-lactam adduct formed between L-lysine and levuloglandin E2 (LGE2). It contains a gamma-lactam ring. It derives from a levuglandin E2.
10325809	0.40643367 7.3364615 -5.164324 -3.981377 -5.3993945 -10.939114 -10.978023 0.5232021 -1.8004199 4.8775907 5.7495317 -9.353683 -0.0826146 11.8081455 0.87714607 -1.2422721 10.326531 2.0018241 -11.831564 9.175439 -8.152758 -4.882183 -11.059156 -6.3287907 -5.6149774 -2.6468492 1.2473598 16.245731 -5.846848 -7.911386 1.9478449 -4.343871 -0.95719314 8.637132 10.539159 2.6263323 0.7262431 3.571031 -6.050492 1.1257364 -2.16842 2.278211 8.124702 -2.4594922 -3.3017766 -6.6023226 6.7541885 -2.501783 0.8739199 4.3091416 10.080886 -3.8039856 4.6999145 2.370038 -4.6136713 1.4805058 -2.4828322 -0.7295078 -7.4310627 -4.0721774 2.2041254 -4.650457 -2.8989923 12.755384 -5.17378 0.112418905 1.2452425 7.0209427 -1.501296 2.1940856 -5.066598 6.826275 -6.041138 -4.41729 1.9407274 -4.445027 -7.9785795 13.58265 10.726395 15.575877 -1.7726552 -0.69031674 0.10424728 15.33944 0.76654327 -8.502459 7.393659 -6.7013173 19.6091 -10.434922 -1.2989544 -1.4961063 -4.474409 2.8560047 -7.041424 11.411008 -5.1036067 4.118311 -8.939215 1.0737531 -2.2478104 -10.4299345 -12.929769 0.28571215 11.629749 1.3365334 -1.1900043 -9.859394 -9.209315 10.438772 -2.4534233 -7.065197 -3.9846585 -3.5346515 16.26349 -9.601334 2.964436 5.4415836 8.47104 11.619121 0.49477512 0.008399643 -7.742556 4.0634465 13.170102 -14.188356 16.774235 8.903031 0.78082496 8.355084 11.8183155 0.41182193 -17.671722 8.996156 17.105305 2.338271 4.5492854 0.6532637 8.773317 13.8234215 -4.5986037 -3.222567 -0.76608855 5.696485 9.57927 -6.3748016 -8.151978 8.45486 -8.174847 0.71205515 3.1373913 -2.9885302 -17.341923 3.419994 0.9219765 -6.9790554 6.923287 3.3738487 5.640215 -9.920577 -8.240512 1.2106004 -13.73571 -7.411776 -2.448856 -10.010458 18.555927 7.4507046 -8.83017 -7.398191 -6.672019 4.222138 8.885811 -1.2627538 -1.7140819 -6.387597 1.5173224 12.711068 -9.069038 -0.009347886 6.6456146 2.4644356 -7.743511 -1.3307867 8.9535475 -6.2006106 -7.180469 8.6970215 -1.5905211 6.489365 13.60626 1.4047042 1.7719188 -4.860403 -3.0940733 0.9705376 8.470576 -0.7425279 1.9069431 4.8350368 9.171859 -10.442667 3.7003698 6.0750976 3.208522 6.9140067 8.389222 -4.3568892 5.3602395 7.239733 4.029844 2.3027782 0.8757243 0.20220943 7.0968204 5.1713667 -0.23276839 -1.4760253 -7.576049 -1.2804117 7.170384 -13.865195 -4.736069 -5.5512233 -11.69812 -4.7534766 0.30591956 -4.761778 -2.0601268 1.6970012 1.0964488 3.459457 3.7216897 -1.2288425 3.5409203 1.747232 0.17347969 1.4969151 -0.60303557 -4.882895 -3.1386728 -9.077352 -8.294969 0.17098942 -3.2798433 -5.2130938 2.2042222 3.3972328 -8.318229 -2.058117 10.943493 7.8890157 2.5023928 0.26601142 -6.093318 2.8565853 6.1607156 -8.644702 2.5333853 -3.3321693 -4.813822 -2.23619 -11.403191 0.9754132 -10.710605 -2.3894207 0.91454524 1.85825 7.1636176 4.135127 3.6102154 -8.627983 -5.0132675 14.1202545 14.857506 -7.50373 4.044993 3.9003747 -6.748726 -9.130635 -16.90462 -5.541044 -9.364278 9.643095 6.0485725 -9.756666 -5.9474883 2.0324306 10.93638 2.1040852 5.496144 -0.91317225 19.773087 -5.6070833 -3.35172 -14.535763 2.0611453 -2.1901827 1.8527668 9.543287	Beta-ergocryptine is alpha-Ergocryptine in which the isobutyl (2-methylpropyl) substituent is replaced by sec-butyl (1-methylpropyl). It is a natural ergot alkaloid. Note that ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine. It derives from a hydride of an ergotaman.
6324668	-0.99045944 6.182616 0.6599705 -1.0090367 -4.33189 -7.0760612 -1.4342744 -2.2161937 5.3719935 4.5430546 1.1297395 -1.582742 -2.9446137 4.057325 2.5693798 -1.3232751 6.5726376 -3.4409335 -14.26414 4.3362217 -1.4396213 -10.239146 -7.3993096 1.2906497 -7.4456553 3.0808287 -0.56983805 4.394037 1.0705229 -5.4229655 0.45542723 -2.3623424 2.4570813 6.6365986 10.197697 -1.0961788 -2.311404 5.462959 -0.48920983 -1.9159999 -5.3874593 2.8412533 2.9979029 -3.2293708 -2.3827405 -1.8960496 -0.834749 2.352401 -2.6911757 5.570807 3.0327039 -4.6605835 4.2841897 -1.1740923 4.730208 6.2807612 -5.3725553 5.7563553 -2.377188 -2.0775158 5.217813 -4.2439876 0.3888979 9.959835 -4.0912757 -1.593042 2.1188672 4.5997233 -1.3235154 -3.572015 -3.6604965 4.4037066 -7.092192 0.1733471 3.6451745 -0.38136005 -3.2791862 8.11457 1.3041196 5.477794 -1.7543547 -1.9546857 -0.0038694176 4.783432 -0.29872578 -3.303163 5.5387416 -0.116391785 6.531978 -2.318655 1.031064 -1.2022196 -1.9887093 -0.4366907 -2.21106 2.6602075 2.8915803 2.0460856 -2.4171708 -2.193287 5.3691235 -3.3644505 -7.3504567 0.52227306 9.524071 2.1655045 3.3648615 -0.41042522 -2.0916595 3.913904 -2.28498 3.4205618 3.1960692 -2.9526494 12.341086 -4.0355077 -1.0776048 -0.47850853 4.2964563 6.054828 0.3278819 1.1601827 -9.323339 -0.07283606 4.244461 -10.125319 7.4328504 4.276683 -4.516184 6.9504547 -0.031955484 1.791698 -8.388099 6.840583 14.880716 1.8326198 3.7939796 -1.2917778 10.124401 6.5009327 -2.3527033 -0.19042122 1.2678345 1.5802904 6.631646 -4.5178995 -7.9998517 7.52987 -6.8451858 -0.3755438 2.6882205 2.2362037 -9.295775 2.670233 -0.591364 2.623175 9.863727 5.045444 6.0376143 -5.7810383 -4.6237116 -0.628475 -4.942498 -1.9012334 -1.1691232 -2.0590048 17.572561 3.9736457 -7.1701818 -1.1452726 1.8166571 3.7766333 4.4641953 -2.2939763 -1.8426758 -0.4208579 4.7762833 4.7362175 -0.68072194 1.5973995 -7.0523562 -2.1788332 -7.758421 -0.84340835 3.1371293 -0.7156961 -2.5007334 1.2019765 2.4219863 -1.5597391 7.751299 3.8716128 -0.16511929 0.4738492 3.692032 3.2256937 7.827709 -1.0088809 3.1114311 1.5430932 2.6278203 -1.2122421 3.7765687 8.52598 3.9525974 -0.40808943 3.0963953 -1.5969756 3.3718362 5.398264 2.0823903 1.7714303 -2.5001948 -5.920339 2.5242107 2.5934315 -0.110680714 4.9849114 3.1729152 1.6571 1.9402633 -9.569636 0.018009707 4.7211175 -5.28234 -5.9764557 -3.2753212 -0.5875887 3.658648 2.2247713 2.166312 1.1424617 2.603825 3.0795717 -1.8669615 -1.1313825 3.762467 2.5915704 -5.484923 -4.6792817 -0.03904758 -2.709147 -6.4655485 2.440495 1.4080639 -3.5149179 -1.6326299 -1.5501932 -2.2567637 -3.6949434 3.9347064 0.3709077 -3.121298 6.3349833 3.6567526 5.3478928 -0.16319346 -4.9581184 -1.230725 2.79362 -6.4935384 -1.0344702 -0.43682417 2.0621402 0.14517711 -4.226832 2.6215103 0.05769673 3.4070387 -1.5219522 0.2406891 -0.20736217 -3.1702812 3.657894 8.495537 3.7855015 1.0795327 2.0477915 -1.164278 0.26250774 -3.1142108 -3.8800497 -1.0628846 3.0723794 4.2335067 -7.282896 -8.717767 0.325293 6.801216 3.2423851 2.6682394 -6.5846004 13.828514 -0.67580396 -1.2807814 -10.395083 3.2459753 -1.3901653 5.6933146 2.8116295	Tetrodotoxin is a quinazoline alkaloid that is a marine toxin isolated from fish such as puffer fish. It has been shown to exhibit potential neutotoxicity due to its ability to block voltage-gated sodium channels. It has a role as a voltage-gated sodium channel blocker, a neurotoxin, a marine metabolite, an animal metabolite and a bacterial metabolite. It is a quinazoline alkaloid, an azatetracycloalkane and an oxatetracycloalkane.
139291709	3.735602 8.333161 2.7472415 -6.87936 -2.842436 -8.305599 -5.3512526 1.6695325 -8.287103 7.922614 11.8492565 -7.104252 4.364712 4.1825743 2.6494145 -4.427134 5.7560744 6.1596007 -13.589299 4.896078 -2.6444151 -3.086353 -1.0964335 -10.492671 -6.5818787 5.8209925 3.9178023 14.5807705 -6.138974 -6.1365347 -1.0129914 -5.251036 -3.8633437 5.758878 13.8429 7.9181275 -1.9410831 9.464514 -0.2829892 5.4213715 1.5758847 -7.72802 -1.1172397 -1.3261504 -8.321301 2.0466514 -0.9053443 1.8955138 -2.6101375 4.265328 7.5786486 4.966772 6.3928957 5.286399 2.3088593 -5.1959777 -2.057656 0.9777097 1.1257778 -5.70967 -0.5313983 -8.938269 -2.0138547 11.347932 2.7934215 -1.0600073 2.1932402 0.6322196 6.2334895 -9.509325 5.151184 -0.039123714 -5.916375 3.3569062 -1.6549402 1.9107193 -6.8783445 10.320974 3.2130566 4.4331455 -5.3553286 -0.78598905 1.1688972 10.056226 2.8794403 -1.0488459 -2.331618 -0.19823994 11.610878 -6.969614 2.7756355 3.461019 8.984872 -1.7683622 -1.7806542 -0.028008133 -0.09344434 0.5490329 1.802107 3.2265463 4.711946 0.8867408 -6.9268746 -2.9492059 -6.9025006 6.513689 -1.2979962 -0.16653407 5.667653 8.531032 -6.73574 0.37610632 -12.231224 -4.787571 -0.4444153 1.7612884 -7.4633913 6.1812005 5.5287375 10.044205 14.556404 1.0186718 1.8380997 1.7548757 8.930046 -20.34098 10.071 12.3138275 -5.1975102 9.973414 10.350277 -7.134409 -4.7068763 3.5215251 8.602985 -5.405683 2.5244122 1.8439589 13.436847 4.639149 -5.4726186 1.1392099 3.548162 5.1299176 10.524898 -15.7376995 -5.2419715 9.673094 -8.4120245 -0.5936045 0.124134555 -1.7188418 -9.875706 3.3821726 -1.6311835 2.8323805 0.61416686 10.354005 16.305641 -2.7067583 -12.672744 6.485108 -1.149778 -6.3071795 8.847413 0.95408756 5.0133533 11.449696 -4.588892 6.393662 1.4111403 9.784464 -1.9369181 3.3371015 -2.1451683 2.2288556 14.598684 4.955464 -8.126532 -6.8984404 2.0910237 1.8471588 -7.307644 -0.6151834 6.5972414 3.4261737 -5.544012 -1.2511822 4.880236 7.1358 3.3981519 12.390595 2.0768852 -3.4455884 2.971689 6.801123 8.047619 3.9308062 6.8607945 2.4944787 -1.006746 2.2366593 3.7782676 0.9852075 5.2922606 -5.210711 0.808809 -4.5026245 3.7829318 -1.9816928 -2.9809484 2.6095498 5.7707443 -10.61055 3.1339064 -3.8163831 -0.8864475 -5.1641326 7.9339647 -4.047558 -2.5286734 9.15862 -4.952981 5.242359 -16.228989 3.7646508 -7.8286214 1.1536185 -4.295811 6.159157 5.992867 2.9101133 -1.136693 -5.406753 3.0072775 -1.2147843 9.429473 -4.0103297 -8.608692 -7.627032 -3.0175014 -1.904608 1.415585 -4.7419047 0.26913878 5.944452 -2.5084345 -1.3793291 -4.462109 10.562936 8.568074 1.6003892 -0.5782099 1.491434 4.4990344 -5.280889 9.346961 -3.4981725 -9.15337 -4.5316396 3.8152924 -7.4147696 -2.7784169 -3.2292635 4.052753 2.3668036 8.488982 -2.9564157 8.374842 -3.5958486 -6.346171 -2.2803848 0.81505126 2.9662466 0.867619 13.749766 -0.75841707 0.6902142 7.410447 -5.4483633 -9.169607 5.9546866 -6.010001 1.130109 9.243364 6.1589656 1.2613721 -3.4158356 9.126807 7.0320215 5.8905625 2.391938 5.9122148 -1.5057889 3.1974244 -1.9166958 2.3013036 1.8284869 3.7895024 3.6949484	Methyl (5Z,9E,11Z,14Z)-8-hydroperoxy-20-hydroxyicosa-5,9,11,14-tetraenoate is a hydroperoxy fatty ester resulting from the formal condensation of the carboxy group of (5Z,9E,11Z,14Z)-8-hydroperoxy-20-hydroxyicosa-5,9,11,14-tetraenoic acid with methanol. It is a hydroperoxy fatty ester, a fatty acid methyl ester, an omega-hydroxy fatty ester and a polyunsaturated fatty ester.
15605952	-13.221574 9.524923 -0.63727546 -3.185643 -2.2756615 -18.55082 -16.014187 -7.0785275 -4.455994 2.2567317 19.311922 -19.082369 0.77331865 29.160528 13.003133 2.6561935 3.1611035 -1.641357 -31.04755 18.310373 -8.96229 -7.590176 2.7309754 -13.792595 -8.088148 1.7064195 -5.0514927 23.96049 -2.3613138 -5.6856394 10.568927 -7.2900953 6.8579607 11.498295 5.5278854 8.345508 -0.03843461 6.597763 -3.8207138 -4.682578 -4.979617 11.550513 -5.7567253 -15.157344 5.728079 -21.236528 14.5831375 -12.916298 5.3558917 13.560526 16.285473 -5.9415836 8.650522 3.1355147 4.8159537 1.9901524 -6.8788495 -2.3636036 -10.842569 -4.8099084 -10.327411 -4.9739003 -6.446806 16.517485 2.2480764 -8.19332 6.2386456 1.3134435 2.793848 2.6417458 0.15291378 6.9377794 -4.7395544 5.876401 -4.76742 -2.2547214 -20.573078 23.59807 14.944279 18.486883 -3.336061 -8.309051 0.2881353 -1.5160625 3.5785177 -8.428296 -3.092344 -9.415828 28.626638 -5.000095 -9.478997 -14.370096 3.2659626 1.8428681 5.2701097 9.24761 5.782882 3.025627 -3.7473288 -2.146554 3.9283783 -14.952319 -14.297991 -8.245285 9.071529 7.2920995 -1.1052899 -16.736174 4.739482 5.9812765 -8.129614 -9.670011 -13.516636 -3.3963192 18.75411 -6.8588777 3.6684031 3.378642 3.647459 4.9557796 9.024593 1.6958051 -9.234703 -0.09249017 17.935036 -25.105402 18.818993 14.701593 -12.800013 4.902284 7.540531 3.1382062 -21.316025 7.3464656 19.449013 8.553246 -3.9567199 -5.100879 9.092744 12.835323 -10.774863 -2.5655837 -5.9514294 5.191162 22.442968 -19.992403 -2.2830608 3.0930808 -13.059654 6.3246164 13.458503 -5.1370544 -30.434391 9.023112 -1.8491669 8.599101 14.10591 1.0315346 7.7530327 -18.69294 -12.461096 -0.10976412 -5.217434 -6.2936034 18.437193 -5.0892015 22.568407 15.521209 -9.220618 -6.2334437 4.5337553 7.5071354 10.341259 -2.7956233 4.9476213 -6.5325203 11.713673 9.75759 -13.653054 -3.6453488 5.5989194 0.38613525 -14.71423 -6.5884914 10.56968 -5.0661077 -12.29884 5.3427997 4.149896 4.854792 4.2469044 -3.7887099 4.1169057 -3.7986398 -4.837624 -1.5650599 6.3525643 -6.034642 1.6586337 -0.73335177 8.483803 -6.872763 8.830125 10.472851 8.3728 1.1728343 -6.6334734 -1.7623928 10.140423 7.3014765 -2.5890632 4.446881 -1.5299046 -2.597413 3.8991535 7.6037083 -1.572127 14.533043 2.3396244 -5.7548084 10.876039 -19.704323 -10.930008 -0.0010647476 -17.363806 -6.4115167 10.973593 -2.0292716 -1.4238468 -2.4386399 8.806109 23.937857 0.54808545 -7.987456 -0.92865396 -0.32137224 -5.1145687 3.0765398 -5.74991 -3.5982397 -1.1384747 -6.7525415 -2.149778 -3.0088692 6.075321 -1.4065095 3.1466134 -3.4424853 -7.4322367 1.0762715 -0.28189567 12.493244 12.683122 3.8991208 -8.606974 -0.12223482 2.327992 -12.198176 0.5504761 -3.3728552 -7.7694316 -7.67068 -8.856188 7.4875164 -10.393549 1.174932 -6.1896834 2.9543111 1.7813106 7.495403 5.777359 -13.3755455 -0.9062633 10.641071 26.155663 -5.7986865 9.929347 8.878628 7.997963 1.370303 -21.777502 -13.987238 -18.464632 20.303778 17.114044 -8.378553 7.2308207 -1.8861728 14.250063 -2.5324192 1.3590109 1.5085582 22.115215 -14.306068 4.334816 -13.304505 -6.573948 -4.5420475 2.4177923 14.61738	Manassantin A is a lignan isolated from Saururus cernuus and Saururus chinensis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a lignan, a member of oxolanes, a dimethoxybenzene and a secondary alcohol.
5974	2.301558 1.005417 0.88577086 -4.8970947 5.674475 -2.295597 -1.960943 3.7326863 -5.8546643 2.7556417 5.7775807 -7.890203 1.4888642 1.6210105 -0.7495505 -3.8848934 -3.6885996 3.895309 -9.390929 -1.0167779 -2.9176764 -4.405821 0.21556702 -8.936016 -2.6939807 7.8681455 -1.4049463 7.676162 -4.0795856 -5.819666 0.84359336 -4.773094 -1.1139009 3.2973416 5.1310325 5.5816016 -5.0640187 14.143778 -1.1334416 6.1344147 -2.559308 -8.138461 -1.7216027 -0.92985594 -9.063409 0.853126 -0.048491515 0.48508954 1.0334802 2.7988775 5.466406 1.1500405 6.1811695 1.9660096 4.931804 -7.0452304 1.6057383 -1.2212968 0.38294268 -3.5170722 -1.2162155 -9.377851 1.8276998 10.326918 5.5606637 1.6917267 -1.8958734 -1.6914349 1.9422241 -4.068317 -1.5889418 -2.3757787 -3.208988 5.7475677 0.50156707 1.7738023 -2.019273 4.115768 1.0310725 2.1499124 -4.6765285 0.18164994 0.2732936 6.3629847 0.8307443 -0.20428024 4.3027544 1.4870176 10.195916 -3.5521052 0.35342306 5.578227 5.9989867 -2.3946521 -0.25345355 0.5546311 1.988694 1.2292073 5.0942073 7.417907 3.9938796 3.7306306 -1.9178939 0.9351824 -9.610326 5.182346 1.5549045 -0.740361 4.8668833 9.069262 -5.4631896 5.0140767 -8.083977 -2.2264256 3.2133722 2.9484224 -0.3728678 4.003841 4.336714 7.5026593 10.53777 2.4127707 -5.9439993 0.69429505 2.378993 -16.488178 6.942822 10.104371 1.7483184 6.13204 8.9427595 -7.6926684 -3.1643722 2.271753 4.069651 0.060321145 5.1272125 2.0644271 11.062019 -1.028108 -6.9424925 3.2293315 1.4105757 2.7846413 9.866016 -11.201694 -3.1920838 9.10922 -6.9869685 0.8710679 3.3502471 -1.0293584 -8.237335 2.7716043 -5.9679995 4.2902236 2.4458578 8.297256 12.942185 0.019450333 -5.4833913 4.9714985 -5.5896597 -6.9289513 7.5932345 1.2459178 2.5012689 10.02418 -1.5114322 7.1496744 5.8760138 9.509862 -1.066545 3.302867 -1.2356794 0.3740108 13.521463 3.0698836 -11.296604 -11.234587 1.2860903 2.3786862 -4.038943 -3.7951062 7.0734 3.54206 -5.2816234 1.8648503 2.8534827 7.374429 4.9880114 11.608796 -3.2890935 -1.612874 0.30623052 0.38339776 -1.0329837 6.8006873 5.031981 2.0293233 -4.7847137 -1.511712 1.967508 0.40464157 3.1715875 -5.5785785 0.76387876 -0.69183975 1.1176803 0.38746738 -4.614374 -0.6342554 3.9571018 -7.1512384 -1.2979317 -0.011493906 -5.035251 0.94169164 7.1576524 -3.7747748 -2.6277456 4.993156 -4.0664854 1.624293 -14.159732 -0.3064834 -4.916878 -1.2925845 -3.097402 5.826001 2.4167786 2.3413363 -4.252862 -4.3149652 1.9483013 0.8638229 8.547562 0.41062686 -4.496477 1.4410415 -2.1228542 -2.559971 3.5996833 -1.9876231 2.3021252 3.4126523 2.1509995 -1.1120119 -2.81754 5.4833803 2.4970014 2.0156252 0.1062396 1.9743644 1.11841 -2.2067053 4.1348405 -4.848215 -6.3262625 -5.259239 2.44295 -4.3511324 -1.6568866 -5.1677094 6.864356 0.5909879 0.82351995 -7.520603 6.684112 -1.1149403 -5.406828 -3.6783123 2.5013428 3.4461462 0.40472585 7.621455 -3.0105824 -2.622508 5.8434005 -5.895239 -3.725217 -2.448875 -3.243405 -1.0939796 6.0494213 3.8977404 3.5412319 -0.39073175 3.7416575 4.1582026 7.6321507 4.1009917 4.626438 -0.92112815 4.3979025 -7.494019 2.3412175 2.6883645 3.7944012 4.4234314	Cetyltrimethylammonium bromide is the organic bromide salt that is the bromide salt of cetyltrimethylammonium; one of the components of the topical antiseptic cetrimide. It has a role as a surfactant and a detergent. It is a quaternary ammonium salt and an organic bromide salt. It contains a cetyltrimethylammonium ion.
3440921	5.859358 6.880359 2.8105435 -0.8609692 1.0371803 -7.0476203 1.5637262 6.5950046 3.3340566 3.1039968 6.455662 -1.6685556 -2.880621 1.7996459 0.13275856 -4.680261 -0.75231904 0.61894685 -4.889995 2.9206555 -7.378795 -5.589974 -6.2570715 -0.8015401 -5.9887133 1.623521 -1.0411907 2.6168604 -3.2552998 -2.5372336 -3.1109116 -1.2036324 0.24046013 2.0593774 5.551231 2.253207 2.4211009 3.903612 -2.0503883 0.09629819 -5.4889746 0.96541584 -1.4918162 -4.146094 -3.8572676 3.7190013 4.32558 -2.0411994 -2.5407367 -4.071827 9.613527 -2.976815 4.8498597 2.418415 6.482736 -2.541299 -0.6869265 -2.6186826 -6.454643 -2.9378574 3.534718 -2.3311386 1.3761704 2.4433913 2.5869834 1.7313828 2.290826 -0.8895407 3.8513534 -2.1161067 1.1060984 3.1216557 -6.738059 1.022537 -0.22870451 -0.25593406 -7.0529594 0.6740669 1.1203784 -0.37043265 -0.22492756 -5.061348 -2.1429563 -3.1786103 -1.7592859 -0.21062857 6.487829 3.7179894 3.6507418 0.3193301 -1.1271092 0.35542738 1.2796017 -2.1062732 -5.5280833 2.158225 8.1236725 -1.2105731 4.704124 0.31333867 5.712988 3.511879 -3.3007004 -1.5263627 -4.812701 -2.6315053 -0.13537428 -2.783178 5.023524 5.3192587 -6.6330934 -2.7208238 -0.6890362 1.2511246 7.3230615 3.542656 -0.8850248 -4.7012115 4.090095 0.23557097 7.496935 -0.97766495 -11.130979 1.4875132 1.8338959 -6.3274345 6.1999283 5.92031 1.6655897 5.135111 2.225008 1.0938758 -4.7926054 2.879171 5.4840884 1.2458892 8.644544 -0.42920324 6.0687203 2.1289737 1.5503622 -0.6685054 -2.2671638 3.7666314 6.0563006 -5.3837075 2.2373064 8.51237 -3.1534204 1.0046151 4.0150623 2.9131122 -7.2560353 -4.1120253 1.7021693 2.7660508 4.271409 6.3058524 3.6390939 -0.16321844 -1.3415717 3.7025552 -6.192007 -1.6319436 2.0275354 -4.9210815 4.0041957 0.3487499 -7.7204065 -0.2386845 4.6982455 6.3275785 2.5293863 -2.9189515 -2.298648 -2.9961054 7.082184 2.936291 8.074 -1.4024386 -2.900947 2.1625612 -2.6924224 -2.4272463 -1.6371727 -1.1400304 1.8643382 -0.6395071 1.8160225 -0.19840553 0.90313995 7.3745065 2.0624542 0.57437027 -5.4546914 -0.38420206 3.6970408 -1.5845174 -5.456725 -0.6217411 -7.4607964 -2.9941041 4.7971487 6.4802227 3.3327537 3.2048898 -0.5027357 2.4932904 5.8816037 6.3347077 -1.0699072 -1.7923399 -2.0455027 0.40557075 -3.4113321 -1.5001638 0.8305527 2.0501692 7.299841 2.0171514 -3.3712626 -2.125015 -1.8378547 2.345233 -1.4462551 -5.4730225 0.4131167 -0.9926618 -1.7231392 -1.2708347 -1.7357924 4.63046 0.41740534 -0.24634336 0.49805698 -2.5014265 5.2254715 -5.063006 -0.05877061 -1.5949588 3.1114292 0.5220117 0.3872829 -4.145423 6.336706 -0.06522745 -0.6232541 1.8851459 2.7970567 -1.017602 1.5595989 -0.26355243 1.967464 -0.14814891 0.7790878 2.30074 -0.71182466 -3.850869 -0.47104526 -0.24767113 1.4089079 0.31936488 1.777009 -2.335509 3.7494004 -2.2262416 -1.809864 -0.6815627 1.4936917 -2.2006495 0.028010324 3.6652834 5.840844 -4.3684263 5.907923 2.9148128 1.6895459 -7.6341534 -0.15199101 2.9766798 4.900802 -4.8818607 -6.157095 -1.3028111 2.8988633 -4.1601896 1.5869771 -3.4504697 -0.68340564 -0.66843575 4.8125253 1.5067239 0.94922626 -3.0793815 1.9153783 -1.3584968 -4.7100925 4.1447325 3.04078 3.8919911	Triphosphate(5-) is a phosphorus oxoanion and a triphosphate ion. It has a role as a human metabolite. It is a conjugate base of a triphosphate(4-).
9945785	2.4037526 6.573552 0.16611251 -4.323965 -2.9106085 -11.613211 -2.5081892 1.3148954 0.6362562 4.5582933 7.263784 -5.427827 0.65725535 5.507064 3.6851974 0.71327543 6.5132413 -1.3961147 -12.4109745 7.6843266 -2.880402 -9.852074 -3.6851306 -5.682926 -3.3570888 -0.26783296 3.8326702 8.731222 -1.5099684 -4.4187007 0.070421815 -2.8479385 1.3651787 5.112108 7.4172707 2.4898882 0.9993461 5.5021963 0.2423439 1.3851027 -5.9651985 5.519426 4.2947493 -2.840496 -0.9741627 0.16221961 2.7524195 -0.11722662 -3.5760508 5.847774 7.4088054 -1.1814027 1.0040638 1.5834767 2.0072484 2.5298185 -4.493888 4.1879807 -1.4709249 -0.16483927 2.0794814 -1.8190603 -1.3656238 6.9037776 -4.704655 0.55855626 1.9282441 1.199169 0.4591998 -3.112652 1.7512598 1.9203262 -6.01303 1.6370618 -0.4625384 -3.2957225 -8.811144 9.042214 5.1211724 7.0044765 -3.0344272 -5.819333 -1.0849459 2.86238 1.5167361 -4.4101615 -0.8572898 -2.0396593 6.9831004 -2.636105 0.9145644 -3.840334 -0.5503566 3.0120287 -0.95635986 0.631128 3.7798963 -1.5300179 -7.4659457 -2.6945343 3.4623556 -4.2293167 -8.080979 -2.483174 4.784145 3.1694787 -2.9586077 -5.0153656 0.5715368 3.1706812 -4.0015693 -0.45967314 -0.44503295 -2.1163552 9.641384 -4.7344704 0.8609495 4.2820106 3.8485355 5.6996713 2.4570167 -0.33393914 -4.832662 -3.3906972 6.801228 -9.05352 5.5356364 7.4619718 -5.175575 3.9097378 1.0408629 1.8720124 -11.751644 3.5734084 11.166699 3.492397 1.0320408 -4.1849074 8.52268 7.7707243 -1.1837187 1.1188138 -0.2776119 2.7215128 10.668609 -9.46138 -5.6701474 5.822285 -3.928274 1.5896252 4.0068336 0.34660605 -9.474957 2.0708501 1.120298 3.3397174 7.1029854 3.8603168 6.2116547 -6.164217 -8.053356 -0.32426476 -2.2126565 -0.7677385 2.1254063 -2.5602574 14.690056 6.329952 -7.603004 -3.7805862 1.8066887 5.6772256 5.8649426 0.20716937 -0.22043197 0.3886739 7.7551856 4.3883376 -4.1990833 1.645089 1.2277555 -2.3890915 -10.567231 0.11218319 2.5399342 -0.8582687 -4.8196354 -1.7215769 -0.84035003 -0.49748328 7.608687 2.8603857 3.2915478 -1.1316205 -0.5747229 3.8043993 8.391795 -0.067338094 1.5759201 1.2115426 0.4615688 -2.8143342 3.3467171 5.5691457 2.7140872 -0.3848449 2.8655682 -1.988207 6.27714 4.694462 1.768884 2.4461784 -1.1154354 -2.4496322 4.0487704 1.8392956 -1.7333412 -2.067674 1.8840579 -1.7062194 1.0782591 -1.7636616 -6.762681 2.939683 -5.8369474 -1.5392917 -1.2916384 3.5824077 1.4811634 1.1149068 4.4793553 6.6774483 1.2472193 -1.1399372 -2.9985318 0.120669484 0.47952193 -0.38316506 -5.343527 -6.305454 -1.2577553 -1.7514958 -2.4768922 1.3068819 1.4574957 -2.0222335 -1.9290593 -0.12818056 -4.0101876 -0.15703109 3.814039 3.9328032 -2.1310914 2.2700012 -0.4717701 1.93986 2.7567232 -5.358929 -0.22318088 -1.8243104 -4.0099835 -5.050382 -3.9285703 -0.111907385 -4.344324 -0.88085985 4.253943 0.8851757 3.8335907 -0.44797856 1.484635 -0.42858458 -0.5191778 6.650339 6.1568418 1.6046188 0.28048208 1.7720921 0.98719937 0.10942195 -6.3228173 -3.342086 -2.1045315 3.697783 2.2326765 -5.0813603 0.96610326 -2.28173 5.143588 2.2743993 3.1263196 -4.493581 9.688582 0.08284216 -0.63401824 -9.005448 1.8500152 -3.176323 5.2734756 5.143558	3-p-coumaroylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 3-hydroxy group of quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a 4-coumaric acid.
135398733	-0.34474164 4.5805273 -2.1397955 -3.9334626 0.16903402 0.06866042 -2.9502163 2.599498 -1.5399909 0.88855594 5.0089507 -5.3949256 1.2320942 5.8359165 0.4894191 -3.5866318 -0.6101694 -0.60288835 -7.283355 2.5039446 -4.53065 -2.5771153 -1.742579 -3.106195 -4.2724257 -0.07261382 1.0953746 3.6127536 -1.2265167 -3.1110017 2.1495922 -0.8591405 0.2259194 6.469662 4.4447193 5.0854716 0.15940565 1.271328 0.8631691 -0.9111242 1.7024603 0.062959045 -3.6979492 -2.3710709 -2.8832262 -1.3277277 3.8633263 -0.33048725 1.5617956 4.260489 3.6967344 0.55287373 1.9253185 3.4002388 1.3486887 -1.6278582 2.4484098 -1.2376556 -3.057824 -1.3944292 -0.21287724 -1.4025061 2.9804807 3.161509 -1.5656955 -0.18551415 1.7970387 3.5414047 -1.3795948 0.61020386 0.022733048 0.41260275 -6.067816 -1.2671595 -2.3187428 1.7316227 -2.8010597 3.0770912 3.5424557 4.3595476 -2.0723827 -1.6751623 1.1363778 3.5901868 -0.48765585 -0.7174056 -0.23224905 0.4821069 4.9575877 -2.8450818 -3.7190537 -1.7205024 0.48540622 0.92901224 0.3213737 3.2809916 0.2309326 0.957799 -0.20253623 2.5883758 -0.58482164 -1.809301 -3.5031757 -0.3218994 1.020357 -1.2966172 0.17144583 0.51565313 -1.537155 3.220736 -4.6765695 -3.9862266 -5.162079 -2.2937245 3.4160948 -1.9003956 1.6620008 3.284953 1.0588086 5.2026744 3.528605 -1.2097578 -4.7638693 -0.71703434 5.1159554 -3.2370667 9.444882 2.855284 -1.1316658 3.5745099 5.381756 -1.076774 -6.6969028 3.2985504 4.670595 -0.54342014 -0.6365907 -0.25410736 6.0959296 4.295523 -1.7438874 -4.1857166 -2.1635418 4.2162685 2.2095983 -3.2833364 -2.7226923 3.8022397 -5.9578376 -0.36560848 2.167057 0.34205252 -9.34539 2.0546212 -0.6697984 -3.4926577 2.9592566 1.5160083 1.8541384 -5.4210362 -1.1288538 -0.61191285 -6.2821317 -3.2631078 3.3054676 -2.9421577 3.7926147 3.9053688 -1.107827 -1.2284521 -0.98080343 -0.66375947 2.8771756 -1.1387978 0.29568234 -1.8373933 3.2632644 2.733636 -1.6743419 -1.3429954 1.3018333 -1.0503281 1.0239573 1.6610485 3.5980957 -0.8198791 -0.6422854 3.340578 0.837076 0.3075338 4.5104866 1.3736706 -1.720137 -2.873831 -0.07722291 -0.7706605 -0.9318199 -1.1627992 1.3898689 -1.0614952 1.790325 -3.2161853 1.6479824 3.7015495 -1.7418357 2.3137193 0.11481718 -0.6415387 4.4207935 0.2805975 -0.3868936 3.3764808 3.2459457 4.1283116 2.0439768 3.8477824 0.42507848 2.8744788 -2.4610424 0.46798766 0.454805 -7.266568 -3.9833758 -0.42543977 -5.829376 0.37864673 3.5155954 -4.5707064 0.39667735 -0.94569033 -2.3380802 2.4953058 -1.0456215 -3.5516138 1.4974415 1.7928944 2.7963042 -0.11917257 3.5584476 0.7832477 1.1800764 -2.3561869 0.28927314 -2.2030263 1.0979877 0.69214535 2.662857 -0.18816888 -0.14613341 1.5640543 3.3331165 0.9665061 4.2192745 1.5749978 -2.7753928 -0.83613706 2.8146677 -1.7408704 0.36565828 -1.8855301 0.8237881 -1.0979214 -5.4964623 3.7785583 -1.5739423 2.9939156 -0.14636515 1.5831451 3.213664 1.9866558 0.9690216 -0.7364459 1.3981909 1.4065065 5.6065764 -3.417957 4.408639 0.99899364 2.457703 -0.89102775 -2.7122967 -1.7590958 0.2966329 4.121195 4.810848 0.325539 -0.24706529 -0.06228237 2.0408044 -2.914667 1.7077358 0.27810746 3.7651963 -4.8447733 -0.4948957 -3.8706357 -1.0770397 2.3110418 -2.3383107 0.09900242	4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol is a monohydroxy-1,3,5-triazine that is atrazine in which the chloro group has been replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a monohydroxy-1,3,5-triazine. It derives from an atrazine.
46878492	0.6194708 3.0486329 -1.6469991 -0.6301211 4.249016 -1.2300383 -4.5870805 2.911472 -1.50355 2.8301146 1.4553807 -2.7498145 -1.9130869 -0.6907139 -1.9032803 0.45414257 1.257505 -0.38421616 -6.9840903 2.1618464 -3.1329353 -3.5637078 -5.682511 -4.0312057 -1.595412 3.3365707 -1.3478714 3.8707595 -0.46830654 -2.7173104 1.9450561 -2.079452 1.7376496 3.962339 2.3140612 0.49516457 -2.0955944 4.42194 -1.7487257 1.0003878 -3.585093 -1.8393285 -0.41758588 0.69818413 -3.5478508 -0.85044587 0.77385 0.21443379 -1.3300604 4.3259864 -0.8606626 -0.56377906 1.9380497 1.3098933 0.99350595 -0.13787568 2.4501715 0.86677694 -1.3733686 -3.4171367 -0.64205307 -0.8845273 5.0171137 3.5029585 0.24598543 -1.1918308 2.6068268 2.268515 -0.5688391 0.46175274 -0.0033637295 2.0579422 -2.662281 0.9341901 0.2628448 -1.1816442 -0.91926056 3.3349671 3.3040476 2.7731156 -4.4399514 -1.3068086 -1.5433156 3.1280453 0.32986918 -2.3129678 1.1488484 1.331643 7.3854446 -1.735133 -0.7137166 1.5520675 -1.5185139 0.97104096 -3.850411 0.5148047 -1.6246107 -1.3783972 1.4925165 2.8830879 2.2228265 1.2671424 -2.631518 -0.5920205 1.9793276 0.5942938 1.2649801 -0.37597188 0.79523724 4.557268 -3.1459813 -1.1034199 -2.1328692 -0.46844852 5.1968184 -3.0154784 -0.39777905 0.6758523 0.56356144 3.4924786 2.3693566 0.88586086 -4.903164 -0.17276973 0.52080286 -5.062845 4.0135365 2.8455782 -0.40131238 4.203565 3.7409272 -2.3626752 -1.8070471 4.9127727 3.8914843 0.25259507 0.49038947 1.0091509 5.946554 2.5761588 0.1078129 -0.26529437 1.4861977 2.7281563 1.9706593 -5.063033 -3.7584813 7.8074455 -7.0051026 1.0503712 2.3937373 1.3294457 0.8966738 1.0347047 -2.6790373 1.8854424 7.719755 2.727745 3.3406634 -1.4463327 -3.802142 -1.7694471 -4.6898856 -3.7843685 2.8846076 -2.152048 5.9421773 3.0303264 -2.2399354 -0.65546334 -0.096016526 1.4851968 1.8092316 -2.374841 -0.04394932 -2.3742027 4.452856 2.4373043 -6.6780853 -5.019431 1.06276 -0.47890833 -3.2021768 -1.6520563 5.0019765 3.5015512 2.4560614 -1.4241993 1.7827127 1.130601 4.5534096 3.1423447 -1.2032285 0.79953074 -3.0334466 1.858327 -0.28456062 1.5425925 1.7479472 -1.2721815 -2.0118208 -3.6636786 2.4506783 4.176285 1.2150347 -1.2304131 -0.5663229 1.3089902 -0.9583108 1.0692979 -1.5542762 0.6368271 1.2851796 -3.8139007 0.3740034 1.7036443 -1.1306297 -2.5124516 -1.1910186 -0.03514082 1.8873487 -1.0177168 -1.6893406 2.6542423 -4.476078 -2.21117 -2.8912187 -1.0096325 -0.15464102 -0.21049187 -1.527482 0.15958706 -1.9224504 0.3933239 0.8533 3.2077188 3.9977412 1.7334884 -0.5885371 0.76526284 0.15073997 -0.4844735 -0.17820948 2.4066923 2.9754686 -1.7003714 2.8251846 -0.28511825 -1.1548661 0.58958524 4.383018 1.0174091 0.43300366 1.5814695 -1.9850792 -1.7179863 2.867789 -6.135462 -0.5526061 -1.3331637 1.3696945 -2.0176618 -0.4280122 -1.0966518 2.6267915 -1.9107114 2.6814876 0.29843432 3.5879922 0.44263566 -1.6001674 0.9090023 2.541507 -0.52688366 6.038528 0.50558347 -0.23580822 -2.4847004 -1.3485087 1.8229369 -1.9648314 -4.7356887 -0.7575842 -0.20398568 4.8251896 -2.8839102 -0.37746397 0.0067418963 1.8505573 -1.1029497 3.645268 -1.0271848 4.0832977 -1.3869846 2.3393626 -5.2264304 1.248997 0.60115236 -0.112174705 2.6206048	Colestipol hydrochloride is the hydrochloride of colestipol, a highly cross-linked, high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. It is used for binding bile acids in the intestine, inhibiting their reabsorption. It has a role as an anticholesteremic drug. It contains a colestipol.
42628074	5.057863 6.25643 -4.4931436 -4.0502143 -5.6305656 -8.081865 -5.18944 0.102215044 -0.05151096 9.022153 7.703358 -10.806835 -0.52273124 11.372026 1.7851515 0.29198235 7.8710785 -2.4681387 -9.730535 7.1743016 -10.425574 -9.117409 -9.873309 -3.6133711 -9.720834 3.2499397 0.32465088 17.586933 -1.9093643 -7.1573396 0.6470591 1.3030168 -1.8045528 7.6915016 11.39013 2.5446515 -2.8694735 4.888912 -5.883076 3.2321246 -5.254382 0.5985047 10.053561 -2.21807 -3.5796938 -4.2554693 3.6607163 -2.0517948 -2.8860676 6.6991997 6.712275 -2.8887496 4.6025124 0.13815023 3.5136719 5.1522336 1.7626199 5.304395 -0.90012276 -0.5542181 4.211046 -9.518393 -2.6521435 10.885802 -3.494183 0.44870678 4.2889333 5.41389 2.8776534 -3.160028 -3.9573174 3.103081 -6.423385 -1.0894387 4.0182347 -6.557222 -2.869229 10.616138 4.623225 5.8383226 -4.3190145 -1.9389544 -1.0951594 9.485911 3.5784163 -9.288193 4.6909156 -3.1844845 16.838343 -6.1793528 4.1624565 -2.0113406 -2.9673455 2.1986642 -3.7027721 7.629087 -2.2478058 0.84686124 -4.836606 -0.28434482 0.5092439 -9.369345 -10.167972 -0.59429216 3.6841826 3.734349 -8.742047 -7.65517 -6.9863186 9.619226 -10.135902 1.1054388 2.0157669 -0.0570275 5.7553306 -5.3254128 -0.9133943 0.066577196 6.3177977 9.65024 4.308407 4.228933 -5.289418 -2.91872 7.1398845 -11.712423 12.063603 7.711612 -5.190377 8.367005 8.40323 1.3876351 -10.555728 0.90630424 8.43424 2.5145686 5.9153833 5.681574 11.721381 5.833358 -7.801673 1.7725492 0.3218536 7.071119 1.036334 -7.8269205 -6.811015 4.947053 -4.536209 -0.0019428087 -4.7539845 -4.968612 -8.864143 3.4647822 4.6249003 -3.3385384 6.7385187 4.907245 6.317313 -2.5920503 -6.1603184 3.3184478 -7.4918356 -6.8252845 -11.008949 -4.1115503 8.337613 2.086085 -5.242493 -2.2314265 -2.1963603 4.8840337 1.0762662 2.8170338 -3.3267386 -5.4706554 2.151775 10.34545 -5.9824867 -1.3157556 -0.20966646 6.922824 -8.966019 -0.44663236 7.3888636 2.301182 -3.1276767 1.9651821 4.071667 6.0889544 8.831225 9.096625 6.4416223 -8.434369 0.96321666 0.94355357 8.090208 1.558672 2.435085 2.2955308 1.4597707 -0.2826495 7.0721 7.9640746 4.4531336 5.4711676 4.565112 -1.2227191 2.8455179 6.2644796 -0.7905888 -1.8880919 -4.3918004 -6.3599677 3.1212716 2.2246938 -0.5793652 -4.5298777 0.25986522 0.9075971 4.484162 -5.622004 -5.9187813 1.371039 -3.1306477 -6.276459 -3.6071646 1.8978887 -2.575541 6.4530215 0.13753465 0.09398177 3.512534 -3.5018137 4.295677 3.0765991 5.033294 0.15955389 0.21440533 -8.35162 -7.2694187 -1.719104 -3.824463 2.7027123 -6.0470943 -1.8961049 -0.21132368 4.0644836 -3.9377112 -4.9056187 5.3338127 1.4760747 -1.9908966 4.02327 -2.2024302 6.72629 6.8670597 -3.016317 1.6698728 3.0369067 -6.259496 1.0907553 -5.4707227 1.2616187 -5.348336 -2.8572824 2.6898735 -3.0511932 5.529513 -2.042357 -2.3630974 -2.9832609 -3.9839518 8.497948 9.328446 -2.0331802 -1.2308395 -1.804789 -1.6808006 -9.608851 -12.016482 -3.5949955 0.7350311 2.3171532 3.3152175 -7.203087 -11.304522 -1.5548153 9.773553 4.1501026 3.6270626 -0.44713745 11.950211 -1.9164104 -4.67149 -12.278913 2.1304073 -3.3377914 1.1158869 5.530572	(25R)-Delta(4)-dafachronic acid is a cholestanoid that is (5alpha,25R)-cholest-4-en-26-oic acid substituted at position 3 by an oxo group. It is a conjugate acid of a (25R)-Delta(4)-dafachronate.
11266327	2.5109959 8.132373 -3.0514686 0.04210853 -2.210966 -6.7459993 -8.46081 0.019825906 -2.6299324 3.2938232 4.7481694 -3.8291295 0.6910504 12.254511 1.9406863 0.49686128 8.541968 2.125204 -7.236404 6.480273 -3.1630518 -0.1509349 -4.272821 -5.498034 -4.681406 -1.113902 1.2579422 10.283691 -1.6194998 -1.0220287 -1.5030421 -0.9971319 2.3305535 4.695637 7.194593 0.5764791 2.2726796 2.4209383 -2.186859 -2.9453652 -0.57173014 1.9293301 4.197467 -0.49676523 -1.1663857 -3.620899 4.2411757 -2.5405152 1.2154458 1.0896072 5.2792406 -4.1653414 2.8348365 1.0225854 -2.4363642 -0.7926024 -4.325395 -2.4541245 -4.6468077 -0.67756027 -0.6370027 1.1942466 -4.1770287 7.309748 -1.58355 -0.1368555 -2.740275 3.0779672 1.2175577 -3.0439937 -0.09433532 5.4025526 -1.7423091 -1.7920101 1.8120062 -2.667729 -7.490475 10.050695 6.260102 6.7119956 -0.13165912 -3.1848989 1.3909949 6.0462484 -2.3573139 -4.0565944 1.3291448 -5.20533 8.8032675 -5.8136477 -0.14961095 -2.2079878 0.68726516 1.2261069 -3.952415 2.9262316 -3.280999 -1.1538111 -4.775475 -1.8003181 0.59092766 -6.6595063 -7.7356925 -1.5879492 6.2803745 3.4368572 -0.012871578 -5.2238755 -1.7892698 3.517463 -1.9677349 -2.6259913 -1.4766654 -3.0697188 9.027933 -7.7683306 0.59408045 2.8506882 5.098859 6.171824 1.6734933 0.62188464 -4.6497855 -0.74656075 9.006273 -9.698223 8.977635 3.7038598 -1.8927647 3.7455845 4.7958493 -1.2742331 -9.372575 3.2670512 9.630688 1.5149105 2.2208107 -2.0533464 1.7788254 8.01282 -1.2701318 -0.59952956 2.381096 5.947323 6.3495126 -1.1020105 -2.737643 5.101725 -5.1755276 1.9637104 3.0929344 -0.7894455 -11.743095 0.5670763 0.78827417 -2.5072365 3.335927 1.581924 3.6487331 -7.5428567 -6.726319 2.826985 -4.1819615 -3.5375135 -1.5471786 -3.9968238 8.804643 4.6687512 -3.0363388 -2.7298298 -4.480489 1.0400062 4.9447823 -0.9266019 1.0196805 -0.9268694 0.65496516 3.1921048 -0.7942822 4.0780463 4.0295167 0.79125154 -5.3091416 -2.717337 4.647616 -5.028341 -4.5769567 -1.0620941 0.3227334 1.2222308 8.172075 1.6129596 1.4168618 -3.2570953 -3.4210777 3.866228 5.592221 -2.758073 0.717184 3.0269384 6.2854886 -5.0101857 3.1121933 1.3896558 4.8947654 3.4727192 1.5321538 -3.3440573 4.4474874 2.5623293 0.87703305 4.371381 1.0882804 -1.5714653 4.864858 2.2778354 3.0905478 -1.9482925 -3.6018658 -2.0627959 3.3061814 -7.4036264 -2.3158526 -3.020395 -5.462161 -2.3700864 0.44888654 -5.605143 0.39537066 0.015666582 2.061148 2.001851 5.384947 0.72024906 -0.28308794 0.43455797 -0.6116636 0.3462001 -0.9899887 -2.6107042 -1.2001704 -8.195744 -4.2385874 -1.0133345 -2.6345265 -1.2766188 1.0241611 2.4697733 -1.8730198 1.0202225 3.7847004 4.506185 1.7780211 0.24860539 -0.5693377 1.2064917 5.0687547 -7.3720613 -0.9415316 -3.3094091 -2.4307883 -1.4583788 -7.403804 -0.7807677 -10.144974 -0.6904745 0.25243145 -0.19179973 3.3505232 3.6972198 -0.025131602 -3.120111 -0.2026563 7.7124834 6.177476 -2.2837775 3.1462452 2.0286605 -2.3082025 -5.9175982 -10.711756 -3.8300743 -6.1182513 3.697354 -0.08492352 -4.987147 -1.7989511 -0.7861106 6.194191 0.98107225 -0.18833943 0.39885065 8.857729 -1.2722269 1.6213233 -3.048142 1.885163 -1.464317 1.3417097 3.8274164	Vellosimine is an indole alkaloid that is sarpagan in which the methyl group attached to position 16 has been oxidised to the corresponding aldehyde. It has a role as a plant metabolite. It is an aldehyde, an organic heteropentacyclic compound and an indole alkaloid. It derives from a hydride of a sarpagan.
71581099	11.123616 24.674963 8.276297 -12.158426 5.251065 -27.282688 -8.892333 17.080215 -2.7708247 19.424618 27.218597 -17.905558 2.6281822 7.357193 6.873578 -13.484262 9.5409 4.940651 -38.736134 12.874753 -20.900711 -19.525394 -17.262566 -23.961754 -20.179111 12.412392 6.074129 26.38062 -12.264794 -20.062775 -1.6409287 -7.8731165 -0.93632853 18.095325 29.027756 14.548434 3.7275965 27.116924 -0.47439593 10.780487 -11.579542 -9.207764 -5.170557 -9.278576 -23.93618 4.4424167 8.102617 0.73037 -6.967136 10.442954 29.308159 3.891752 20.033096 15.456893 20.412312 -10.691375 1.6319652 -1.7912937 -8.231173 -14.889629 6.0805383 -19.619078 7.392564 22.654045 -0.008551404 0.42912164 9.115538 1.1948664 9.836869 -6.727171 4.599486 5.2978125 -22.619366 8.63585 -2.9456043 5.3682427 -21.335451 13.963679 10.218932 7.9089746 -11.818576 -10.670509 0.82900727 16.692867 4.6886077 -3.1074045 10.722917 8.421472 24.0459 -15.859018 -2.199239 2.7861838 13.879272 0.81537426 -10.203461 -0.6580313 14.737959 -1.5354465 7.3066225 7.033508 13.0006 9.657268 -15.054922 -2.6922464 -10.521985 1.6000627 0.4014678 -2.4017265 12.554134 27.885414 -22.129536 -3.3218095 -22.015924 -6.160471 14.195656 2.8558235 -9.178705 6.610394 19.215408 20.610817 31.66566 -3.0355034 -20.704086 -0.5727671 19.512367 -39.51925 35.77666 27.20022 -6.072792 29.85609 21.516834 -7.6588955 -20.817238 20.735474 31.103174 -1.8146865 11.02362 -0.55460745 35.742416 19.11099 -2.8588808 -5.9241652 6.237232 20.318542 33.274246 -35.143036 -7.356937 34.17042 -28.062647 1.7289208 13.627134 0.27306122 -30.129942 2.751378 -7.775496 6.575899 17.358503 26.74357 34.345963 -13.494512 -23.009089 8.106063 -20.831743 -15.404745 17.591183 -11.1217375 27.164303 20.704943 -21.660912 4.4780407 7.3550396 18.142166 10.67626 -3.723705 1.4479208 -4.5488114 33.267868 12.095806 -5.387435 -10.874102 2.660229 1.9424379 -10.937876 -3.3829572 18.102787 2.7286568 -6.957831 -4.2660456 6.984838 5.8233485 15.6660595 22.275387 3.055626 -4.4390283 -5.7442203 9.018693 8.193727 0.7434323 2.1631181 0.46526104 -10.767412 -9.419491 13.117141 16.60472 5.836251 -1.0726459 3.485099 -6.561895 15.283523 11.150702 -1.7943243 4.780792 6.8586 -5.4653616 2.7612453 6.9579167 -3.4434242 -0.033543825 18.28708 -4.009835 -5.899419 2.2650533 -14.81745 10.330053 -30.617634 -5.1419253 -10.734044 -1.9060103 -3.6129723 2.3179154 3.2904139 14.325952 -7.0312753 -11.782841 4.258546 2.066251 27.35645 -7.763762 -9.149552 -9.5332155 5.7693677 -1.0956322 -0.06936583 -8.889247 12.224811 2.9587963 1.5856049 -5.304114 -7.06653 10.456359 21.782696 8.955006 4.638361 1.0656348 1.015912 3.0957751 13.737785 -21.264875 -12.3297825 -10.01541 3.5141473 -13.065496 -5.799098 -7.187378 9.522686 -1.978256 10.898754 -0.044261545 17.12051 -8.870446 -4.994749 4.5873837 14.790716 2.414478 19.47824 16.116253 -1.7742795 -11.757862 7.239891 -0.8114389 -3.9121497 -1.0903244 -12.296369 1.5418422 19.402855 -0.881246 1.7866968 -12.667985 13.606516 1.6060208 21.253502 2.425459 18.242085 -7.0180297 8.622389 -17.422827 0.28368902 10.105619 6.3615303 9.639306	(7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA. It is a conjugate base of a (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA.
71581182	11.904657 26.75456 8.153072 -13.999694 5.5239573 -27.848766 -10.715737 17.030153 -6.3248224 20.875572 30.520962 -19.943735 3.0362406 8.206807 7.327565 -14.471496 9.120025 7.4459114 -41.494324 12.842653 -21.572363 -18.033878 -16.559958 -26.363108 -21.82361 15.112858 5.6177077 28.540466 -13.396675 -20.23553 -0.4954325 -8.998448 -2.096019 19.113571 32.88498 15.840477 2.2478385 30.295502 -1.03092 11.748617 -11.230433 -13.215132 -6.0642204 -9.405605 -26.321533 3.9409091 7.184898 1.8710799 -7.3673663 12.1440735 31.69254 5.6086726 21.985855 16.838057 21.578663 -13.306455 1.1076486 -1.399608 -8.30864 -16.115053 5.671833 -22.869604 6.852768 26.609129 2.8994894 0.10133923 8.817045 1.0392869 10.212949 -9.895359 4.4518275 3.2927587 -22.290611 9.880314 -2.8416042 6.300954 -20.045052 16.31063 10.491012 7.62884 -12.938368 -9.491357 1.8164499 19.342653 5.1926765 -2.3698661 11.533547 7.870375 27.626146 -18.446842 -0.86358815 4.332527 16.250774 -1.3130642 -10.191157 -1.3659128 13.848415 -0.3156169 8.661921 10.318517 14.755653 10.982702 -16.051569 -1.5537968 -13.178924 4.349779 1.4163318 -0.54879355 14.137038 30.13098 -23.328394 -1.0618192 -23.859035 -7.782191 14.344875 2.9349465 -11.399303 8.072036 21.581003 23.139969 35.748123 -1.9092815 -21.695549 0.6849323 22.394295 -44.692917 37.45184 30.618124 -6.2443767 32.127518 24.443428 -10.876847 -20.827772 20.40683 32.49403 -3.3600836 13.774685 0.041538272 37.846615 18.270353 -4.662461 -5.71496 8.051844 21.069405 36.218082 -38.801044 -9.016152 37.90061 -30.828941 1.0514086 14.350132 -0.86076117 -32.290554 3.9446447 -9.786172 7.334002 17.188934 30.155388 38.157185 -13.125554 -24.198032 9.31893 -22.304155 -16.687819 21.008606 -8.9781 27.259512 24.03946 -21.293747 6.2746205 7.5352125 19.920195 9.231666 -3.328884 1.3202615 -4.5943627 36.301304 12.037025 -8.604294 -12.927566 1.8338279 3.4850368 -11.00307 -3.6508844 20.031801 3.2847724 -6.985451 -4.805197 9.256183 8.788737 15.447837 25.085627 1.7801396 -4.466834 -4.856092 10.672158 8.122126 2.2847488 4.5852585 1.9288747 -10.308051 -8.892905 13.648517 16.507336 7.3101196 -4.024592 3.610188 -8.439703 15.474307 9.304444 -3.214086 5.482473 9.580966 -8.398974 2.8824015 6.0535083 -3.697995 -0.48612922 20.082142 -5.6823616 -7.2190943 2.852502 -15.929866 10.481194 -36.00121 -4.453427 -13.169167 -3.5732672 -5.4712358 5.49819 3.3672426 14.554675 -7.490809 -12.930098 4.7135644 2.4155917 30.67131 -7.500656 -10.307902 -9.781038 4.403094 -3.0652826 1.4958642 -10.154119 12.116132 5.754307 1.8245461 -6.1192927 -7.900283 14.371763 23.321383 8.704712 4.4777007 2.097133 2.6889565 1.6398525 15.344895 -22.811972 -16.337603 -11.6044235 4.1869793 -13.279836 -6.91184 -8.6994505 10.455469 -2.6369069 12.241848 -2.5920804 20.057486 -8.904636 -7.4663825 3.2023048 13.628786 2.0674565 18.106829 20.697218 -2.14995 -11.710459 11.232484 -2.9461682 -5.386113 -0.83698577 -13.763469 2.1106303 22.150837 1.7468604 1.4274902 -12.680769 15.368916 4.791482 21.775782 3.261953 19.596306 -6.3324213 9.999554 -17.678116 1.2957542 9.915056 6.873032 9.7970705	(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA.
72715806	4.0731173 14.262887 -4.919609 -14.520755 -2.3563814 -19.592836 -13.392438 5.9608736 -14.3708 9.375927 12.245408 -17.685839 0.53800476 -1.3208169 -0.9338813 -7.9055142 6.737954 -0.64666015 -15.342154 10.783739 -14.884994 -3.6828568 -10.300354 -14.676599 -5.13388 3.3553631 5.0148787 17.525688 -6.664559 -14.123004 1.7948557 -3.055467 0.11378431 11.8624 8.329054 3.131678 -0.65983 6.498348 1.3625141 10.74526 -10.003795 1.0937119 3.2886703 -2.060806 -14.604983 -4.3431473 5.391255 -3.4194043 -7.5605736 9.670963 13.295763 1.795646 1.7716906 6.1159353 4.939664 0.76582164 3.6953394 -1.2445967 -8.450699 -3.447224 1.9504663 -6.5773354 7.3025594 10.085073 -8.072002 10.011235 4.868292 5.879836 -0.8532863 3.386431 0.45564 12.161998 -16.071754 -0.345918 -5.424315 -5.082082 -9.375197 6.602409 8.937604 18.821901 -12.193505 -9.338467 -9.1293955 15.518107 7.4936037 -11.563838 4.558544 0.7999407 20.685709 -3.795609 -0.05681106 -4.1426897 -7.6174498 9.975946 -5.3485284 5.9577928 -4.017369 -4.2405896 -10.82647 2.7981946 2.8383944 -4.517105 -13.874546 -6.5352745 6.294579 -3.2492387 -6.030635 -7.0633335 -4.1426363 14.2869005 -11.483344 -6.7607985 -10.023641 3.9830256 13.16824 -11.725773 7.6116314 10.55851 5.485812 15.426022 3.8379345 -0.5426881 -8.805752 -0.53346974 13.949883 -18.518692 22.140898 20.535597 2.6995904 7.4445233 22.243933 2.019388 -19.168514 16.29976 13.844266 -1.9669031 -2.9429014 -3.0520377 17.368208 4.8001876 -4.921022 -5.781361 5.35217 12.204667 17.123978 -17.837364 -5.9058933 12.798584 -14.279788 2.4737246 8.417214 -6.0505757 -12.790431 3.6732614 -2.5900636 -4.4330306 11.151736 4.1695795 12.637226 -11.061392 -17.421602 -2.2154233 -12.878483 -13.191836 2.0122886 -13.434819 26.389946 10.971155 -8.3699465 -3.7570095 -9.304165 4.992108 9.833765 3.166237 1.9030005 -10.526529 14.212012 16.417416 -24.118942 -17.90858 15.905804 -0.18574853 -12.67061 4.531034 12.6198635 4.6410103 -8.823331 4.2279167 1.8938437 10.938305 21.156322 9.383602 5.3700356 -9.940549 -11.893117 0.7734589 8.739574 5.282753 4.5444527 0.74875605 -1.1405551 -15.463938 4.4253225 10.703453 2.5675538 -0.33825892 10.130533 7.304217 7.5518456 13.258961 1.5263355 5.022978 3.0752935 -0.97560966 9.745465 8.813314 -10.593777 -3.0717454 1.6870942 0.49659106 7.4127784 -7.475202 -11.131519 -2.2317903 -17.73252 1.4799038 0.45411965 -3.3800652 -12.55078 7.2538166 -0.5583886 6.0592127 -9.595939 -3.3798914 5.319696 11.304057 3.4173477 1.1432258 -0.098367326 -0.5394485 4.0912585 -4.6416035 -7.1859174 -0.1897709 -4.780682 -8.557539 4.2731647 1.1068693 -10.470846 5.9511766 14.408241 8.375716 5.4501157 6.4213705 -6.818221 5.978898 13.713599 -10.9440975 3.623357 -8.10805 -1.1629977 -8.349403 -7.4860787 1.7957325 -4.3309827 -0.9113143 -0.6654241 7.9080667 13.043633 2.0957677 -5.9570584 -2.6494076 5.19578 14.030529 17.974144 -9.960874 -1.8371162 3.068392 -6.836226 -5.4630637 -16.708654 -9.368132 -6.2555566 5.578338 10.70292 -6.8564444 4.6763835 -2.6825469 8.516025 -3.9204504 14.665445 -2.6235282 13.181374 -6.4911723 -1.301353 -17.317814 3.9568038 -0.12438349 6.8056536 10.293115	Ac-Val-Chg-Arg-Tic-Phe-NH2 is a synthetic pentapeptide comprising N-acetyl-L-valine (Ac-Val), N-cyclohexylglycine (Chg), L-arginine (Arg), (2S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (Tic)and L-phenylalaninamide (Phe-NH2) residues coupled in sequence.
70697765	5.1803656 10.961085 -0.14871514 -6.5414085 -9.174575 -14.524497 -8.288611 -0.7724457 7.6514454 9.389849 9.82251 -6.850615 -3.7743123 13.269089 5.249756 -1.5740037 17.283287 -5.0110984 -24.152447 7.257027 -1.9641652 -22.716398 -11.058859 -0.14758697 -13.461661 -1.1213421 1.3586078 19.280468 0.5414183 -11.531144 4.6352377 -2.9808156 -2.1206763 11.125512 18.863098 -1.1600001 -2.1373374 10.41676 -3.4580626 -2.4629097 -8.347187 11.413164 11.632864 -9.075621 -4.0429935 -10.459969 1.7104318 2.0504997 -1.7861137 13.948481 14.640254 -8.599432 10.553419 1.528339 10.020624 9.1109915 -8.116105 7.057397 -5.5666604 -1.4802325 9.9989605 -11.650719 -4.0048985 21.981125 -9.096755 -1.2388783 10.717384 7.582778 5.4812098 -5.2167425 -8.635781 6.141269 -15.651249 3.0171583 2.7177181 -4.059606 -16.272062 18.324179 4.488073 11.362814 -7.9037485 -3.0128448 -0.30291548 10.68425 1.5256486 -8.819592 7.1284757 -5.862253 18.551388 -5.2450204 1.1713006 -3.5931618 -4.1636295 4.133423 -5.857751 4.4592957 9.6010065 7.519239 -4.585502 -8.933529 4.704803 -13.438443 -13.52768 -1.6945789 13.648808 7.4440846 -5.3262224 -15.186035 -2.6561449 9.698445 -10.243028 3.098461 1.5538465 -3.473425 17.915867 -9.1523695 -1.0472909 2.2486787 10.701367 12.06124 4.0794888 2.3279467 -6.7092714 -3.6441095 13.211837 -23.375021 19.415518 9.329825 -6.3208394 13.101753 3.1689708 5.5615535 -16.22988 13.917891 21.589468 6.545626 3.5901587 -0.43777883 15.342538 17.065702 -5.601036 -2.5112064 -3.5709307 3.8819401 14.192347 -13.901105 -8.127172 10.009274 -13.666397 -4.104692 1.0860538 1.0395402 -17.84735 5.5635214 6.794994 -1.1480879 13.14886 8.666797 15.249279 -12.150287 -15.002705 3.4247587 -4.339002 -7.699882 -8.571436 0.31040356 26.7736 12.108456 -21.023392 -6.6065493 5.9957595 15.624959 3.7164192 4.8803453 -7.898186 -6.7161727 6.0685177 15.75709 -5.147703 0.3880677 -6.1117635 1.8047953 -18.31794 0.4710529 1.2430513 -0.77512467 -9.126695 2.4437697 4.6279817 1.4112623 10.236783 5.404208 4.938334 -2.086206 8.594127 -2.1579664 15.966689 -0.14491883 1.0433124 7.2233415 -0.31943783 -1.9676229 4.8619165 19.001408 4.79155 2.8000488 10.1752825 1.615554 8.680996 11.157073 3.2839391 -3.5026343 -8.298952 -13.187203 0.16509432 8.363154 -0.7123885 1.8034683 4.6770067 2.4920528 3.179101 -11.783561 -7.4998565 4.035298 -4.645338 -10.410004 -3.9584155 5.1809897 5.066034 7.3712816 7.3439717 7.185355 3.7482514 -0.6481314 -1.2159405 3.4333375 5.2199974 0.9826621 -9.822096 -12.829221 -5.865874 2.9364889 -10.389307 2.5467439 -0.63313246 -6.105129 -1.7929587 1.7862872 -7.6539035 -10.524556 4.520568 2.9192286 -8.530881 1.7564981 1.5204495 12.3305 1.6936144 -8.248861 -0.10653742 4.6207447 -10.136684 -2.3415363 -1.6260502 1.0938334 -4.391831 -4.7236104 -2.0464597 1.7995157 6.0185723 -2.463634 2.7196405 -7.163595 -1.5727824 12.722725 16.017616 1.7452106 -0.9039366 2.3953145 -0.43279546 0.3736446 -16.482689 -6.014514 -2.050635 8.974725 3.7619064 -11.314612 -10.731226 -4.7373815 15.068695 5.2652917 8.745335 -4.8835983 26.316853 2.7537186 -5.0191607 -25.252333 2.9309928 -5.996804 4.7080894 12.320332	12-O-deacetyltrichilin H is a limonoid isolated from the ripe fruits of Melia azedarach. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an epoxide, a member of furans, an organic heterohexacyclic compound, a triol and a secondary alpha-hydroxy ketone.
10044788	-4.5702796 2.4428167 -1.2551854 -0.6674076 1.7931691 -9.329542 -8.504661 -0.8760791 -0.55082554 3.3832572 7.543708 -10.050749 -0.92392814 13.786476 6.3894644 1.6129199 4.251789 1.3717568 -12.688475 6.978694 -3.1920583 -5.9136915 -4.436637 -7.600912 -2.4090176 1.4905229 -3.7335777 13.1202135 -0.6080831 -1.9169974 5.8610053 -4.7403045 5.216907 3.6600382 2.932165 2.6938114 -1.0507615 4.1392436 -2.0874832 -3.407706 -5.5763984 3.2304177 1.7347283 -4.082867 2.1665552 -9.989008 8.496946 -5.2175374 0.92543054 7.8996267 6.7747173 -4.963331 6.517962 4.2230887 1.2453326 0.8297415 -5.475906 -0.40176606 -4.7364492 -1.0665057 -2.4595566 -4.303821 -5.3817897 8.025464 1.9517639 -5.02675 2.416275 0.058623485 2.248734 -0.5850187 -0.46886757 -0.2739672 -0.5332869 2.2791367 0.6348047 -2.6544528 -9.488623 13.578293 7.44416 4.3210735 -0.42859715 -4.7888374 1.712647 0.4092032 0.7245113 -2.1219015 1.6908197 -5.9048967 13.655155 -5.2772636 -1.536793 -4.1560764 0.5837664 -2.4301243 -1.369878 1.4240601 0.99074703 0.99429643 -2.810137 -2.6611116 1.2290515 -7.2274823 -9.478617 -5.346948 8.828527 5.5419064 0.9633805 -7.6254187 3.612664 5.97545 -4.2815723 -2.2021713 -5.477335 -1.4489334 12.173113 -5.356979 1.0671533 1.5254532 5.2246275 4.923399 4.849262 1.7178988 -5.3504066 -0.46859202 10.686101 -14.834143 8.623986 9.459593 -4.909361 3.6287224 2.6846037 1.5863801 -9.7928915 4.355059 11.124724 6.71584 2.1525667 -2.5886347 5.873971 7.52819 -3.562306 -0.54477394 0.60380983 4.479907 9.41761 -7.307463 -0.8973041 2.4143693 -9.487011 2.0288827 6.655772 -2.3258204 -12.834111 1.5481911 -2.0106332 3.5281804 8.949487 0.28846556 5.9542804 -7.657097 -8.712323 -0.32885915 -3.801717 -4.1070914 8.344104 -3.1806865 12.757222 6.356645 -4.170759 -4.22471 2.9558954 4.380687 6.8268647 -2.228624 0.96080536 -2.868415 5.287517 5.2700596 -7.7234797 1.93748 1.9854754 0.6771741 -8.999484 -3.8423622 6.478315 -1.7673671 -2.6680725 1.322136 1.5627003 1.7353325 5.256851 -3.8395615 1.5251048 0.7786217 -3.9696925 1.3341959 3.5633554 -0.2835362 2.2323654 0.087826595 1.8007663 -5.041274 3.2467034 5.235741 3.6824028 -0.37735358 -1.5900062 -1.512162 1.5566958 3.7958841 -0.75331247 2.0444083 1.6692684 -4.6298485 3.4599206 4.225594 -0.5637937 2.2326756 -2.307327 -3.8607063 7.02687 -9.931733 -8.392313 0.18860859 -6.8780107 -3.7503662 5.3574705 -2.1179068 -0.49573115 -4.1543927 3.344029 6.8636794 2.796221 -1.3729391 -1.425438 1.6851244 -1.0682013 3.0457938 -4.0441275 -1.0888901 -0.22015625 -6.873526 -5.467335 1.168515 2.8499637 -2.9263551 4.1749516 0.13949008 -5.432113 0.111452326 2.8385403 7.1569405 3.9312935 2.0464923 -4.5743356 0.61879885 3.6496534 -8.354073 -2.741541 -5.9271035 -3.3570738 -6.7075872 -4.3937874 2.967194 -8.0482025 -1.4493498 -3.858468 1.2009969 1.5747477 5.551632 0.70953196 -5.5433087 0.093993545 7.1087193 13.781296 -3.364272 3.307793 4.0731535 -0.16161075 0.7384404 -11.906719 -7.1292176 -8.728746 8.893066 7.9862633 -6.4136357 2.3578625 -2.4799092 9.5380535 -0.4072642 1.0095224 -0.9529026 12.252691 -3.354157 3.944688 -7.9624486 0.324467 -4.127397 1.4113547 8.204436	(-)-3,4-dimethoxy-3,4-desmethylenedioxycubebin is a lignan that consists of tetrahydrofuran-2-ol substituted by a 1,3-benzodioxol-5-ylmethyl group at positions 3 and a 3,4-dimethoxybenzyl group at position 4 (the 3R,4R stereoisomer). It is isolated from the leaves of Piper nigrum and exhibts histamine release inhibitory activity. It has a role as a histamine antagonist and a plant metabolite. It is a member of benzodioxoles, a cyclic acetal, a lactol, a lignan and a secondary alcohol.
71464678	-2.1527607 5.840017 1.4763635 -10.684151 0.9901333 -15.08632 -1.9555627 3.9600189 -7.2550454 2.0911932 7.8045526 -11.34019 2.0683017 -0.20030463 0.37725922 -4.467141 -1.0545548 -1.7406654 -12.261997 7.8725004 -12.4095955 -8.149957 -5.118642 -12.341707 -3.8351321 4.4675946 5.644186 7.1944065 -5.9698567 -9.016169 -0.27206516 -5.275858 1.5263927 9.438584 3.9049644 6.870774 -2.2239513 6.1623893 0.28407648 12.207478 -2.926426 -0.8364736 -1.9009643 -0.5577533 -11.348449 -2.2205622 3.7365427 2.5308642 -4.497838 9.333486 9.1292925 4.060806 0.3338554 7.083577 6.7215 -1.1079592 4.4732904 2.0409465 -1.5566957 -2.9728773 -3.1707091 -6.245893 9.0017605 7.206322 -8.170838 5.3025208 5.0491514 3.4823573 -2.6272354 2.8504586 0.9095024 8.070931 -9.184788 0.081350446 -5.439935 -0.732169 -7.640108 -0.87441766 2.192161 8.710262 -9.4625845 -5.1000257 -3.4469473 7.178807 6.061531 -5.5936813 0.8364775 5.294662 7.908174 0.76671785 -1.7326251 -1.6729742 -2.588623 6.671588 -0.9027304 1.9050676 0.59309804 -1.0076575 -8.009054 3.7422335 3.3581166 3.3194897 -5.6210375 -5.5794034 2.6510708 -5.098904 -3.4481232 0.935324 -0.68545794 8.29673 -7.0860815 -8.635252 -9.832045 1.5994884 2.9483578 -5.2878933 4.5594826 6.2568874 4.6774783 8.505085 2.9176714 0.2232089 -7.737497 -1.1889911 8.577947 -10.194926 13.427067 13.877487 -1.3685641 2.5593987 13.686673 2.8004298 -10.237463 9.116421 9.409301 -2.0337636 -5.34432 -3.186654 15.304814 0.6075733 -2.583924 -3.732944 3.6690967 10.021626 15.665793 -14.013498 -2.031713 6.3638644 -10.356846 0.88361675 4.955718 -2.0575812 -10.087834 5.1420956 -2.2139258 -0.6751796 7.9927835 4.870509 8.212187 -7.5704775 -10.909747 -0.008494325 -4.5789595 -9.332055 5.5035396 -8.73785 16.57251 5.916098 -5.6206927 -1.1974038 -4.2223454 6.6010914 4.242508 0.71657896 -0.56885874 -5.841584 18.023375 11.44925 -14.798194 -15.243182 10.418495 -3.728292 -7.2917867 4.3708525 10.0587225 4.3973217 -5.8722095 0.44189394 5.061669 7.3686085 12.268493 6.745089 2.5306065 -8.440915 -5.653253 1.705443 4.798705 3.4039567 2.771989 -3.6936655 -5.2739663 -8.604981 3.8471503 6.5667114 -1.6009634 -3.3128362 6.6291733 3.3235667 8.401932 5.45171 2.233185 2.7955582 1.6963028 0.42484587 5.7343984 7.315076 -11.059633 1.9057304 4.967539 -1.2750236 0.963404 0.8559301 -7.2119317 2.9569314 -15.5253725 0.91015667 -1.7894131 2.3061779 -8.5082655 5.81653 1.4092342 7.162816 -9.574088 -4.9974527 3.0818422 2.8941717 3.8296247 0.088006094 -1.0172957 0.9999515 5.8212514 0.17356926 -0.10740495 -2.6709838 3.5526924 -6.238504 0.00074231625 -3.5905755 -8.183417 4.3926735 9.340035 7.138005 0.07691789 6.2887397 -6.314673 0.6222945 10.451916 -7.5486 3.0026193 -1.564958 1.5113107 -8.497838 -5.635951 0.04907 -0.11174628 1.4332421 7.0025973 6.026032 10.387186 -3.3399756 -1.24618 -0.88409555 4.00929 8.69381 13.49429 -4.36143 0.28371832 2.836252 -3.939644 -2.4580426 -7.831236 -2.9085708 -4.0402675 7.682625 11.027496 -1.3426833 2.626106 2.6083353 6.8813834 -2.238753 14.998642 -1.9674495 8.718573 -6.8282223 -3.5778592 -10.202735 0.3419494 0.04585594 7.2714186 3.8013616	Cys-Met-Thr-Tyr is a tetrapeptide composed of L-cysteine, L-methionine, L-threonine and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-methionine, a L-threonine and a L-tyrosine.
44363362	2.848161 6.970149 0.1345643 -0.07329889 0.38090402 -4.3018227 1.313667 4.7116437 1.4251437 4.085456 4.4171968 -1.502717 0.39002416 4.0693445 0.6848751 -0.64870006 4.0856376 0.1381652 -6.347256 4.887184 -3.8267817 -3.399222 -5.4641805 -1.6580454 -5.075338 -0.58134055 -0.49872518 4.2431645 -2.1119843 -1.2493076 -1.193755 1.1791732 0.32749808 2.277187 5.941344 1.1704503 1.7122715 4.334719 -1.4453057 -1.8122522 -2.3906405 1.0847526 -1.5116937 -2.846418 -4.244528 0.27651322 2.3106797 -1.2179744 -1.067639 -0.059351802 5.378264 -1.8350466 2.909062 3.295354 4.3629465 -1.0645857 -1.5757328 0.69963205 -3.5592632 -3.0028372 1.2244575 -2.132338 2.5758884 7.40928 -0.2048065 1.0145657 0.32356286 -1.6973487 4.9043064 -0.055193126 1.2805598 2.9251964 -5.9688706 3.1848514 1.0044563 1.0706418 -5.992586 3.8643923 1.2547098 1.2571565 -1.1639212 -1.6377047 -0.72788846 0.07405552 -1.6633382 -0.016196765 3.5075493 0.92307067 4.487906 -1.9380031 -1.760504 0.8845063 2.6456048 0.36138868 -2.483751 0.05246283 5.36111 -2.8437715 3.8983731 0.30516905 5.1950026 2.7072341 -4.3914676 -1.6820627 -2.8394055 -0.836398 0.82966065 -1.2130626 3.233215 4.673991 -3.8517468 -2.0549674 -2.6018846 0.2950573 1.9221945 -0.32604998 -2.543719 -1.9012196 2.5152056 1.7553136 3.7714787 1.1364027 -7.3998375 0.77547896 1.8862548 -4.713614 4.6187315 3.2056663 -1.067885 3.860402 1.621525 -0.047326595 -5.3874626 3.6921613 6.573848 -1.1138809 5.11729 0.3893273 6.4213653 3.3465643 -0.4866169 -0.15975612 -0.9440379 2.9254775 6.0420322 -5.4522896 -0.7968546 7.4045515 -6.1895146 2.7916658 3.1040676 1.2194283 -7.3040843 0.831648 0.53160244 2.411156 4.1132913 7.5481243 6.2160606 -2.3768344 -2.5872524 1.5748085 -6.315705 -0.5442007 1.0667408 -1.8085816 5.9624662 1.2343403 -2.9837654 -0.36932653 3.0436625 4.0410066 1.9495418 -2.828001 -1.7109158 -1.8183581 7.7688704 1.1312073 2.785784 1.2808751 -1.1923239 -0.3327326 -1.2762301 -0.42267644 4.4634132 0.15011367 0.81530565 -2.3207781 0.34435028 -1.6966119 2.9961333 4.9322014 2.2972145 -1.8868576 -1.172916 3.451913 3.7841218 -1.235666 -2.4124424 0.10976104 -4.7089105 -2.1022222 5.189211 3.6322365 1.8811643 0.967528 -0.8118485 -0.61636025 2.2180676 4.5031047 0.5391026 1.0694321 -1.2821494 -0.8652485 -0.23705119 -0.15259351 -0.41801167 1.330363 6.5060368 0.35417616 -3.1369221 0.63494503 -0.7985126 3.7157876 -3.42899 -2.1239398 -2.546462 0.8810142 -0.723384 -0.74676406 0.015891619 2.064415 0.28583398 -0.7720264 -0.982491 -1.2764516 4.1207047 -2.430694 -2.4477487 -2.6992064 1.1695088 0.75853074 1.5521591 -3.0134933 3.6314974 -0.42370296 -1.9046191 -1.8150568 1.3122841 0.14920624 1.0613058 1.1323011 1.2116487 -0.3260653 1.5874013 1.1397799 0.1360367 -5.7898903 -1.3856132 0.48107645 -0.81145334 -1.0775113 -0.9549962 -2.9811182 1.6784294 -1.3985786 2.979985 -1.0190613 0.80571365 -1.6828924 -1.3246479 2.0841112 3.0876253 -4.4909263 3.9778943 3.6063457 -0.87626827 -3.803292 0.8072438 0.21850446 0.6018138 -3.1699276 -5.390832 -0.21539631 1.2652256 -4.5622816 0.7731257 -2.5836527 1.7598149 -0.6069181 1.4781857 -2.9654808 2.62055 -0.5282844 1.0332359 -0.9707466 -3.006585 2.3572316 2.1134057 3.6635296	Allyl diphosphate is an organic diphosphate formed by condensation of diphosphoric acid with allyl alcohol. It derives from an allyl alcohol.
20848987	7.0765915 5.7693768 -2.0728686 -3.1780176 -5.0684433 -7.05814 -4.4020605 0.8464716 1.7232695 8.955956 5.900326 -7.216339 -1.9167467 9.336952 -0.15541291 -0.012702584 9.491684 -2.6225579 -9.248198 5.8567758 -9.147616 -9.332341 -9.63733 -2.7350144 -9.0686 4.100572 2.7626765 16.218122 -1.2292544 -7.1443424 0.19707456 0.4310687 -1.1505806 7.934403 11.796583 -0.102308266 -1.973602 5.1403766 -6.3376975 2.5461657 -6.6533203 0.3845203 11.06747 -0.5263755 -3.8375678 -2.121569 3.3387866 -1.0390615 -2.617423 5.4599247 5.999431 -4.0204434 6.3335705 -0.068985775 3.0781002 5.8038197 1.5867405 5.350948 -1.6758724 -0.28039196 5.733097 -7.1403437 -2.7023015 10.227932 -3.9587517 -2.5580883 3.6240704 4.9379177 3.5394228 -5.5187707 -4.1450944 3.944123 -6.6314125 -1.2141957 3.6578228 -6.1789017 -3.819992 8.835596 4.404545 4.496758 -3.7441018 -3.8377087 -1.8311046 8.003323 2.7035644 -7.4437523 4.4732056 -2.578322 12.300499 -5.492719 4.0651264 -0.7629611 -3.6071215 2.2632418 -4.3780932 5.9265504 -0.7329987 0.91819656 -3.926007 -2.57904 1.5411925 -8.529099 -9.5173235 -0.17686203 4.8738832 4.8125973 -8.525796 -7.708198 -5.7217464 8.9973345 -9.540514 2.0301769 4.2648015 -0.18067186 7.306134 -6.159138 0.0696809 -0.4817687 6.613311 8.465961 5.385127 2.7094924 -5.373785 -3.441377 6.7230444 -11.79006 10.944637 5.587879 -5.2520013 7.9837413 5.4078927 0.9444726 -10.309387 2.0893323 9.064482 2.0614395 6.798882 4.1680393 10.328153 7.6114407 -6.505335 1.1326226 1.4102631 6.9375744 1.6514162 -4.727374 -6.847204 6.75311 -4.586281 0.52193207 -3.0135775 -1.6908909 -8.268929 1.3938442 4.5344586 -3.0997674 8.040393 4.6384783 7.338054 -3.3056815 -10.037633 2.4648788 -7.843234 -5.357439 -11.360714 -4.5472655 9.3244705 3.317984 -6.6278267 -2.346699 -1.4447931 4.4174633 1.6524401 2.3374367 -3.003655 -3.798731 1.4459093 10.393192 -2.6533422 0.8101203 -1.0615762 6.170307 -7.385357 0.8946456 5.607425 0.42351782 -0.9864168 -0.54192144 3.4278855 4.9406943 8.237816 8.937999 5.084847 -6.7119093 0.2976657 3.6643293 6.9435782 2.1239839 2.694828 3.3768494 2.4367194 1.1682571 7.4240055 8.906281 5.004585 5.0621014 3.6413052 -0.34617537 2.521554 6.3093457 0.44936448 -2.5476964 -6.1129885 -6.1412926 2.067974 2.3558626 0.465682 -5.4748583 -0.6492516 0.37129027 4.4337454 -6.0600967 -5.0850964 2.2417803 -2.1114635 -8.068295 -4.236158 1.342317 -2.1085315 5.5475597 0.7964642 -1.2801553 3.200268 -0.27548006 2.6765132 3.5341117 6.3833017 0.18745406 -0.18372434 -8.080973 -5.3159623 -2.229921 -4.962289 1.9072903 -3.8436449 -0.8113534 -0.7528056 5.87793 -2.727647 -5.5515633 5.5566163 1.5461434 -3.0571923 3.5567186 -0.35786527 7.5096555 7.1338353 -5.1908755 -0.094509155 2.1593564 -5.14807 0.43513379 -4.012597 0.8971691 -4.988215 -2.708906 1.9548057 -3.0310345 6.857717 -1.2268468 -2.2192824 -1.6292533 -1.2196268 7.5297465 9.2409725 -0.319548 0.26972416 -2.9991028 -3.414824 -7.500307 -9.623789 -3.953457 0.4365276 -0.21402225 2.4622371 -8.815893 -11.436391 -2.8243556 11.053926 3.8022285 4.7665334 -1.4874626 13.490264 -0.66611767 -4.5369325 -13.078004 1.4910749 -2.9561899 3.1257458 5.300255	7alpha-hydroxy-3-oxo-5beta-cholan-24-oate is a bile acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid.
146170780	-0.12823434 7.0690684 -2.3252013 -3.1089065 -0.32975835 -1.0165633 -5.354458 5.204572 -0.10242565 1.7818434 4.6294093 -8.181229 -0.10621874 11.018787 0.047413677 -3.8766465 1.3476821 2.4271667 -10.742988 2.7131138 -4.791289 -2.562431 -2.8911786 -5.4961624 -3.4639833 1.0273296 -0.24388114 5.6567297 -3.2883897 -5.137204 1.0011601 -0.7044296 1.9467005 5.905896 4.7928076 5.2177854 0.326183 4.2406616 -1.5684265 -0.29310465 0.1994156 -1.6422622 -0.1868779 -3.0127325 -5.339856 1.0911443 3.9844809 0.368023 1.9442356 1.6638949 4.7775054 0.09790717 1.9813523 4.6780076 -0.8943299 -4.0159707 1.2371722 -4.9997044 -2.9706154 -2.0946112 -2.434179 -2.068978 1.040113 3.3347259 -1.274077 -0.4247244 -0.613116 2.6928375 -1.093737 0.81203765 1.5063196 -0.6621424 -3.3898003 -1.4860219 -2.7686155 0.14337274 -1.8802632 6.6212106 5.3368897 4.974644 -1.8179561 -4.302186 3.6400516 4.012198 -1.7456259 1.3958894 3.4685462 1.832317 7.2175465 -5.9803457 -3.477772 -0.93391955 2.6644807 -1.330076 -1.1089395 3.025313 0.50410044 0.6633526 -0.5897081 3.9933236 -1.2731578 -1.846936 -6.1070933 -0.82587916 1.2829871 0.16227555 3.0642107 2.0811915 -0.22199751 4.17048 -3.3890607 -1.0397385 -4.623969 -4.74427 6.008235 -2.2335992 1.4394673 1.8902329 3.5456316 7.2265077 4.9625688 0.08388494 -9.574466 -1.2233306 4.388941 -5.322122 8.932618 3.7836185 1.4363916 4.477629 6.9596453 -1.4931595 -7.8585386 2.0142026 10.304983 0.8886517 3.3474874 0.42590624 7.9839516 7.2585936 -2.6273136 -1.8272626 -0.91891515 5.7520943 7.640689 -4.7206845 -4.285882 6.93968 -6.3505855 -0.18529993 5.800631 -0.17370181 -11.5567465 0.84962755 -2.6202285 -1.2802963 6.1906624 3.9849498 4.069413 -5.1200933 -2.1535063 0.7835592 -9.032039 -3.6112223 4.8116164 -5.454875 7.800703 4.4141765 -0.5898883 1.16935 0.28107727 -1.0529704 4.7345786 -3.2902317 0.56861204 -2.0582387 5.2155166 2.0949101 -1.957006 -0.6856415 1.74249 -1.3867451 -1.6652517 -0.49392176 4.078195 -2.085964 -1.6102979 4.5691996 0.96661675 -0.5031364 7.042989 4.108894 -1.9558386 -1.4950155 -2.4668016 0.45488888 -2.1957643 -1.6782112 0.18801191 -0.5553885 0.9322954 -4.9229283 1.0957123 3.7276876 0.47313422 2.765905 0.9294869 -3.5658872 5.201594 1.6141778 2.109332 5.097506 4.71941 4.21637 3.4524193 1.4725856 -0.8374082 4.4159265 -0.913797 -1.726323 -0.8373416 -8.632306 -5.2073193 -0.6559015 -9.199341 -1.7253745 3.1242082 -5.3249493 0.2940322 -3.3702674 -2.2754004 4.092893 -0.21657905 -2.3999982 -0.65937436 -0.2841645 3.1601458 1.3735322 3.0733185 0.4867642 1.0227591 -8.167392 -4.2260084 -2.0006173 3.1821947 0.40935257 5.6629567 0.94756216 -1.8700719 2.0328617 6.016723 1.3297756 3.9682436 1.4210155 -2.5807495 -0.97352153 3.0842648 -5.5422378 -2.394646 -4.8832874 0.4759281 -4.2368455 -5.41201 3.5314727 -2.1394892 1.4060036 0.095887944 -1.6390216 2.0465386 1.2712933 0.7289658 0.12703143 0.27389514 3.4717827 6.77405 1.0701181 2.4512966 -0.91515374 1.4514309 -2.705739 -3.7693753 -3.496849 -2.0649908 1.6144482 5.7723756 -1.7442063 -0.34366542 0.24440616 3.562527 0.7637164 1.1024554 1.21111 6.32689 -3.7895327 1.5276549 -4.5961313 1.3592141 1.9376318 0.5643867 2.5127695	8-(5-hydroxypentyl)-7-methyllumazine is a pteridine that is lumazine substituted with a 5-hydroxypentyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.
56842543	-2.2655249 5.3477006 -1.6224355 -4.1684766 -1.7294493 -7.6931024 -6.753673 4.06922 -5.0033326 3.4752343 6.8813305 -6.6557 -0.5381254 6.770154 4.1728177 -4.0335717 2.6300702 -0.043708988 -10.468242 2.6540298 -5.455515 -4.1927557 0.20043996 -5.31652 0.3027911 -1.9640445 -1.0539399 7.7120724 -1.4881046 -6.094218 -2.767479 -3.5557737 2.5505104 1.2296836 0.6400343 5.552921 1.6030862 2.8782964 -0.021640837 2.2038825 -2.4919233 1.1874454 1.2953275 -5.1411023 -1.9546432 -0.6436202 7.549095 -2.6292953 -0.9166786 3.6075943 7.9793515 0.7836886 3.0921216 3.9789574 -2.4757855 -1.0531135 -3.188322 -6.052285 -4.7108493 -0.13496143 -0.9466129 -1.0055519 -0.2194765 0.793867 -2.2469554 4.452231 0.976205 1.2021154 -1.1694026 2.8688772 1.3596653 2.506658 -3.5983677 0.95619357 -3.3352933 -2.4720943 -4.3487377 7.823975 5.8946795 7.4260025 -0.03603059 -4.5594172 0.85345185 0.89259905 -0.97217655 -3.1166291 1.7642698 -1.9020504 7.8691297 -0.24290353 -0.741271 -6.84232 -0.891487 0.9078604 -0.2829833 2.789732 -0.27626368 -0.27193716 -6.4620442 -0.71548086 -1.9608288 -5.1224422 -6.0541644 -4.6637993 2.3180096 0.48132753 -0.15523332 -2.6234624 2.6502376 -0.5947786 -3.6708338 -4.119873 -5.3718085 -1.4544303 6.4613357 -3.6756191 2.787329 0.8801467 1.4776964 7.138451 2.6985474 -0.7267353 -5.195528 -2.426363 7.070722 -7.2794285 4.5541162 7.1201124 -0.7270341 0.21808404 6.727178 1.0875047 -8.748593 3.0371606 7.3307257 3.362363 -3.524303 -7.0570626 2.3931634 5.0223317 -3.5143886 -1.5254729 -1.9835874 6.775064 12.300414 -6.8796268 -0.25088584 1.8515484 -5.536589 -0.59081733 8.766942 -5.8180556 -15.19401 2.8892906 -1.438756 -1.0523608 4.5601134 -0.023354828 0.5001301 -8.017067 -1.8461773 0.4026919 -2.5122623 -5.3885064 6.314851 -3.3989017 10.724889 4.9854736 -3.6059973 -3.127345 -0.5348967 1.1088405 6.4534926 -0.69334036 2.36501 -3.1602607 6.8689876 0.38189727 -6.287456 -2.0446424 7.6178403 -1.8708205 -7.6672916 -1.4737036 1.8578482 1.3525814 -8.9352455 5.351838 -0.25584072 -0.05239538 7.005123 0.9052863 -0.24745446 -2.0397553 -6.6274686 -2.8050754 5.7601314 0.009691879 -2.050864 -0.6269914 -0.809611 -9.863023 1.6754166 5.070388 0.7166113 -0.0527796 2.0262873 -2.8974273 7.061364 2.9945056 -1.8403575 7.21581 1.3113252 1.5210345 4.9101334 0.25416213 -2.3011556 4.1859007 -0.66393435 -2.6043024 2.0473292 -6.434533 -6.0340624 -2.8964903 -8.634034 1.506774 8.169816 -2.4345243 1.098682 -3.051762 4.0581384 9.430163 2.801259 -1.0026305 -2.0610278 -2.0474718 -2.8985007 0.11400542 0.26462358 -2.3991938 1.0697609 -5.7665615 -5.6349797 -0.83254766 1.3155457 -2.369049 3.155396 1.0638634 -6.702345 2.2312884 2.2519777 6.5185246 4.8463154 -0.87281424 -5.1159525 -1.2385715 4.925331 -3.7091336 1.6720552 -6.874932 0.22234857 -4.928247 -3.2254958 4.2261004 -5.5836897 0.60516536 -2.9210875 1.4891263 1.9322486 4.468327 3.6570425 -3.142254 2.2392004 10.964421 11.546192 -2.08656 4.1099677 5.0095806 0.0024050772 -2.0697317 -10.1022835 -6.506258 -5.8143125 7.2398195 4.9584513 -2.605365 4.3763127 -0.38812548 6.261863 0.7479919 4.2468 2.5857296 6.6334257 -4.6964455 2.7444785 -5.5144157 1.5932919 1.7114825 2.4701738 3.9623625	(R)-warfarin sodium is an organic sodium salt having 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin sodium, an anticoagulant drug and rodenticide). It contains a (R)-warfarin(1-). It is an enantiomer of a (S)-warfarin sodium.
165388	-0.035227507 8.507085 -0.79575974 -0.18586025 1.9260443 -13.064327 -1.6731827 5.252015 6.384713 2.9696717 2.9638553 -7.9347944 -3.8228126 6.593168 2.280193 -2.0936992 3.8986812 -2.315707 -16.483421 7.955161 -5.227796 -8.042234 -9.498749 -3.9155626 -6.234556 1.032275 -1.2272458 4.164245 -0.88045806 -5.9134893 1.031065 1.0948266 3.7727969 5.2012115 9.696756 1.9005628 0.29613474 5.474519 2.4107578 -1.5296781 -6.817705 4.0074935 -1.8959041 -1.7355047 -6.1240225 1.0994244 2.2480485 0.81029105 -0.9198684 5.5495453 6.859861 -1.7498082 4.4569583 4.0126143 7.5242 -1.1226931 -2.3662424 -0.63248044 -4.4090786 -4.5750623 2.4392571 -5.063412 3.5217946 5.260666 -5.1274433 1.6595342 1.8776655 2.815749 0.48351675 0.59749115 1.9180472 3.0861409 -7.6363587 2.0359 -0.8103787 -0.40626636 -7.9325747 6.237996 1.5799308 4.0715294 -2.4215066 -5.0530148 -1.1161205 3.198691 0.28171125 -0.9925947 6.0206976 2.836992 5.214079 -4.0201364 -2.7035604 -2.1287231 1.896265 0.61118156 -2.3971756 -0.9199046 6.0006027 -1.2950624 -0.30796963 -1.3901291 3.9149818 1.1099613 -8.863605 -0.554927 3.3799663 -1.072292 2.8461773 0.30968055 1.6328562 5.0364823 -4.2468095 -0.1261588 -0.96846026 -1.72173 8.63552 -3.8332787 -0.8872398 1.1165789 7.3160315 5.6859365 6.698832 -0.9023598 -11.6238575 -0.28760555 4.527794 -7.7535186 12.428017 6.299864 -3.9384577 6.358471 2.8745408 3.372454 -8.208487 9.316056 15.00184 1.994867 5.0199213 -0.62977797 10.767729 8.345887 0.2933083 -1.5542142 2.1168654 4.066421 12.833936 -6.321607 -4.55557 11.532596 -9.070594 2.3439612 8.567756 0.10927275 -11.015838 0.20004572 -1.4164412 4.2762694 11.481759 7.0948505 9.337956 -4.692651 -7.2420945 -1.1521771 -9.113724 -1.826638 2.7200289 -6.6098967 18.350586 4.0554643 -5.470424 -2.3071966 3.324773 2.5785038 8.510205 -3.501316 0.5168017 -0.55589986 7.6066117 3.5794356 2.462022 2.0184402 -2.1957433 -1.1544726 -4.14026 -2.6195352 5.6948166 -1.6137079 0.9186194 -4.1506224 0.44046536 -2.7563124 7.6920986 1.6217506 2.3182874 0.35481635 -2.45276 4.3438363 0.85673004 -2.7289486 -1.8071238 -1.0948375 -2.2238736 -3.7265375 4.073938 6.747152 2.4888005 1.9104161 1.5735539 -3.2049148 4.399992 6.032551 2.4156008 1.9695908 -2.601635 2.2489595 0.13878684 5.227214 -0.55264676 3.3296156 4.3154173 -2.885429 -2.5965486 -6.6803436 -3.74442 3.5949993 -4.669995 -5.7119455 -4.415769 -1.2561603 1.6550832 -1.9969263 0.18066673 4.80099 -0.8802827 1.3601171 -2.6774511 0.5716191 7.0915203 -0.9436878 -3.5879722 -2.9606626 -0.3136907 -3.5005088 -3.830813 0.33516032 4.5843186 -1.7725666 1.0064573 -3.5999253 -1.1081511 -2.090358 5.0156946 3.6739082 0.43926775 1.4643315 1.4660323 5.9974527 0.1668205 -10.890932 -3.067101 -0.9394669 -3.508201 -3.266958 -0.5043696 1.6113371 0.66834027 -2.9337575 4.3891063 2.2099109 1.4829997 -0.56185293 0.6920175 3.7162087 4.7298546 -1.3949335 10.234249 4.8550572 0.72873425 -5.813368 -0.12190023 2.5373154 2.058801 -4.2430162 -1.3017871 -0.036462277 3.9040508 -7.351585 -0.64272255 -3.9665687 3.6663735 -1.7884539 3.5183816 -4.2656374 7.807649 -2.9670599 1.7029364 -6.945675 -2.1812274 0.8398428 2.4845648 3.811389	5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid is a 1-(phosphoribosyl)imidazole, an imidazole-4-carboxylic acid and an aminoimidazole. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate and a 5-amino-1-(5-phosphonato-D-ribosyl)imidazolium-4-carboxylate(2-).
134820109	-1.6079592 4.114679 0.8856531 0.89821446 1.9092736 -8.034525 -0.60789376 0.53501385 3.9033372 1.4769076 -0.12787792 -3.090794 -2.2468312 4.9872384 2.7190976 -2.0747552 1.8669205 -2.165129 -10.575363 5.1135054 -2.5515516 -5.113512 -6.302029 -1.9519814 -3.6408687 1.6776438 -1.2768161 1.6826292 0.9129982 -4.196929 0.49222973 -1.013857 3.0811863 2.8744316 7.286689 0.12074116 -1.0438643 3.2893693 1.7190489 -0.8646793 -4.3318815 0.8856235 -1.1140332 0.44494474 -2.1512637 0.9799441 1.132045 1.9675438 -0.7069241 4.9746633 3.519923 -2.1049492 4.146362 0.8586156 4.16187 -1.1240846 -2.598853 0.7238871 -2.9291255 -1.6545624 1.3373108 -2.2820282 0.9990234 1.5851778 -3.4682543 1.1058991 -0.7090925 1.4074361 -2.5231767 -2.2659788 0.19875824 3.2394228 -4.2769027 -0.8312918 -0.4209957 -1.2445564 -6.903515 3.5867083 0.11158 3.3551326 -0.51348746 -2.8447545 -1.6485583 2.35057 -0.42408293 0.025346532 4.8657665 0.44929016 2.8475018 -1.268385 -1.4794102 -1.0464114 0.17953967 0.22704078 -0.58912313 -0.9528384 2.5897918 0.9570651 -2.2471776 -1.9415079 2.6869745 -0.25682506 -5.6332054 0.076963305 4.201259 0.66806364 3.175865 0.37197223 0.98533714 2.5632114 -1.202086 0.49781507 0.45837212 -1.7443688 7.320125 -3.1010933 0.92925274 0.81031895 4.7043204 4.9915767 4.776634 -0.98302126 -6.5194745 0.6027031 3.390815 -8.697383 7.585142 3.4168837 -2.4912572 4.295073 2.216534 1.5596164 -5.3940015 6.022104 10.566466 2.1609325 2.5336616 -3.1939633 6.532031 6.538874 -2.5001957 1.0794779 4.2497864 2.2014015 10.015645 -2.3042588 -3.7701263 6.389705 -6.047704 1.6178612 5.5953097 1.3273778 -8.143864 0.3280501 -0.9714024 1.6861695 7.9888887 2.7916121 7.576644 -4.1231003 -4.568489 0.47624397 -4.303134 -0.8605639 3.9108472 -3.4927416 12.749141 2.9857862 -2.8148456 0.27619824 2.0208654 2.221304 4.574281 -1.9436069 0.41444793 0.54871464 4.1130166 3.095247 -0.0039393343 -0.3055691 -2.062583 -0.48630306 -3.1661603 -2.9843216 2.9166193 -3.3175144 -0.8360031 -2.363568 1.0465028 -1.4363743 6.9878426 1.9477992 -0.22809583 2.2184274 -1.6515319 3.190793 0.9944035 -0.4066697 0.96816015 -0.42901638 2.0488849 -3.4186568 3.1709042 4.1866283 2.434294 0.8041246 0.16909531 -1.7270024 1.7430992 3.2230618 0.69437504 2.4100432 -1.6231428 -0.096805125 0.55212986 3.2509027 -0.72103393 3.040042 1.7435948 -3.3282847 0.77293766 -4.5030346 -1.0867021 2.5445395 -3.0423641 -4.2812195 -3.9914558 -1.8695871 3.2439663 -0.20025605 0.076420635 2.0087864 1.3876256 1.9812504 -1.2369697 -1.2272651 3.6349447 -0.07605417 -3.7863822 -1.3519852 -0.34270442 -4.2432294 -3.0860355 -0.17537731 3.0689454 -0.21870023 1.6426572 -2.2182622 -1.2454574 0.024623007 2.1012685 3.081874 -0.26162845 2.8865163 3.0376098 3.9492285 -0.053633984 -7.8473015 -2.585915 -0.96050537 -3.3102212 -2.660452 -1.0887775 0.38172236 -0.17187569 -2.375899 3.1086638 3.3517714 3.5387232 0.08105959 0.39708778 1.7063341 1.4862722 2.038693 6.572301 4.1659875 2.550885 -0.9459632 0.96391183 1.5214717 1.5947245 -3.152958 -1.7306607 1.1246195 4.788395 -5.3491297 -1.8483496 -1.1680577 3.6495051 0.5534061 2.5151691 -1.8124776 7.127926 -1.4159347 2.511345 -5.2901497 -1.0309081 -0.2834043 3.4926674 1.2146149	5-aminoimidazol-3-ium ribonucleoside is an imidazolium ion resulting from the protonation of the 3-position of the imidazole moiety of 5-aminoimidazole ribonucleoside. The major species at pH 7.3. It is a conjugate acid of a 5-aminoimidazole ribonucleoside.
91895434	7.0776258 3.6731849 -0.5734737 -2.5648744 -7.1066356 -2.1781816 -5.6204896 -3.5583231 5.2130485 10.417318 12.814058 -10.271908 -4.557151 17.765789 6.1088047 0.592059 18.97791 -3.9149642 -10.960951 6.6929207 -3.5366297 -16.424757 -9.461788 2.965275 -11.810295 4.703248 -1.8390319 19.55079 0.2012001 -10.685053 4.63481 2.880696 -4.123202 7.7834272 15.08151 -0.7254391 -2.4660392 6.8936057 -7.302065 -1.2271872 -8.292519 7.3775597 19.627144 -6.6912003 -1.6917521 -2.4994426 0.8834927 -2.1523075 -2.1284814 5.1993923 7.966044 -10.5482435 5.629822 -0.18638694 2.7075827 13.967545 -0.70046926 11.582754 -2.7513437 -0.59861755 10.853554 -10.91132 -5.1015606 19.783043 -5.8661146 -7.0873823 3.2990437 6.5933003 1.658694 -5.6973443 -10.122479 -1.0191486 -11.685242 -2.5960252 7.6574335 -5.4921684 0.7762675 14.5641165 5.1354136 7.644736 -4.107469 -1.1789136 -1.4631824 10.58609 3.3396642 -6.6633196 3.9147646 -8.4132595 14.834098 -3.3903935 6.5195394 -1.5531769 -4.9458222 2.9565618 -0.013415858 8.191857 -0.32644612 6.8839307 -8.269658 -5.574648 2.461583 -15.392353 -6.503485 3.245946 6.9373302 9.080381 -8.009758 -14.6305275 -5.5799904 12.060232 -10.5470705 8.611752 2.903162 -2.30839 10.335107 -7.086383 0.7160318 -3.3846145 7.472388 11.014997 4.989951 6.325451 -3.884911 -2.6135967 13.571277 -16.011654 12.328369 1.7010806 -4.7314897 10.712393 0.8297987 2.6119545 -13.142607 3.1951535 11.276434 8.026261 4.4985857 4.2942495 13.549933 10.627408 -9.446453 0.114915386 0.7077123 3.876807 1.6767896 -10.447821 -9.911657 5.7426615 -4.4441924 -1.4230627 -8.143439 -3.4513502 -9.382989 4.4791937 7.977508 -1.2132406 4.8358994 6.2293673 11.098777 -6.144949 -5.3670635 3.1193728 -6.8090863 -3.2050633 -15.560144 2.2950249 13.103067 4.006888 -10.07751 -5.048146 5.4535246 9.67355 -0.6001129 2.6560252 -4.3436656 -4.5167546 -2.6178465 9.730531 -2.5303707 2.8476636 -7.6180243 6.456081 -9.869081 -1.6923094 7.34904 -0.6408957 -10.361094 4.5228434 3.3955388 1.9382604 9.502909 5.155224 4.8549485 -9.401974 8.722213 -0.3240949 9.540458 -3.9342117 3.1509662 4.7629437 3.9209456 5.418194 6.3044033 12.151613 4.9881215 5.7807555 9.697167 -0.6571505 4.521058 7.4948907 0.39099407 -1.5406731 -10.034157 -10.043433 2.60079 1.3283552 0.615965 -1.4665751 2.6347778 3.7607515 7.9293857 -7.8561645 -7.3220944 -0.92331403 0.8208133 -13.414936 -3.303489 3.5125105 3.2508643 9.361799 -0.32398126 3.2449307 4.8526244 -6.843852 3.0231647 4.731284 4.4004145 -1.2745265 -5.200392 -15.073559 -7.4108195 2.0880606 -7.6697016 3.5545986 -9.580967 -3.4522107 -1.5462973 9.517217 -5.7332063 -8.903458 -0.17187569 1.9298894 -3.2627256 0.6992716 1.6451017 12.52086 5.503328 -5.202029 4.545782 -0.0077054724 -12.674099 3.588832 -8.879183 -0.071082175 -4.328368 -7.69394 3.4952056 -0.64749366 6.1897874 -4.943876 2.2232275 -2.4051745 -4.667808 13.877348 9.238051 -1.9873052 -3.249595 4.0624046 -3.1207464 -7.454861 -14.658234 -3.9650788 -1.463079 2.0275278 -1.1633334 -6.848149 -15.215808 1.1998072 12.175809 5.862571 7.0256467 -2.7781963 18.421255 5.713235 -7.2768483 -17.600628 0.6242112 -4.5389876 2.642639 9.598382	Triptohypol F is a pentacyclic diterpenoid with formula C31H52O2, originally isolated from the leaves of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an ether, a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.
25203713	2.5855315 4.5422134 -0.13076267 -3.8193176 3.347875 -5.3461614 -3.2790663 4.3156934 -3.0899293 5.001358 5.037183 -5.9498844 -0.24166194 -2.795525 -0.3603238 -5.2427297 -1.4600897 -0.8565328 -6.3804 1.5602827 -4.405047 -2.8767614 -4.8447576 -3.1794252 -2.2365253 3.4165683 -0.026767014 2.0939093 -2.9490936 -4.3068447 -0.8510881 -1.4162263 -0.5379168 3.335988 4.1606593 0.30710432 -2.7589037 4.338084 0.60850567 3.1388438 -4.690075 -2.354243 -2.119327 -0.8584221 -5.3318963 1.1918381 -0.055274278 -0.38765663 -3.82473 1.2989868 4.729702 -0.89002913 2.8271794 1.8799847 3.8302329 -1.9835116 0.98121357 -1.1912206 -4.1375427 -2.8440585 2.9400578 -2.3634422 2.7799888 1.7623197 0.19195595 2.78525 2.0668392 1.7094254 -0.74550235 -0.39828447 1.6534199 1.372777 -6.514621 0.42221972 -1.9866825 -0.57585746 -1.72463 -0.68570644 0.561888 3.6032534 -3.4339635 -3.454229 -4.8061833 2.8276968 0.48553544 -1.221783 2.8156126 2.8933733 3.4251368 0.9298281 -0.9979345 2.0757854 -0.6495689 -0.038819224 -2.7244396 -0.1403548 2.3782716 -1.8311207 1.5103378 2.281011 4.268407 2.6772566 -3.4847438 -0.28474212 -1.4703783 -1.7938968 2.232196 -1.0805972 1.970959 4.2043276 -4.641987 0.25043887 -1.974585 1.8550626 5.493794 -0.0992332 2.2676194 -1.9010277 1.7867461 3.6312318 5.9526772 -1.7500839 -5.5360575 1.3173 -0.32054752 -5.217471 5.212319 4.790043 1.9854498 2.8223455 5.894839 -1.1989307 -0.8615799 3.9182842 2.5279112 -1.5349638 2.7578428 0.5330749 6.8577523 0.09125043 0.30180642 -1.649204 1.5096803 2.147352 4.5476894 -4.930678 -0.49564242 6.863844 -5.289639 0.41998312 2.9440951 1.9980992 -2.5105228 -1.5081849 -0.48702472 1.3304696 4.956382 4.4007463 4.6743417 -0.5102183 -3.2667048 0.3352454 -2.8595107 -3.413473 4.561927 -3.3573062 4.3031545 2.7150295 -4.0898314 0.1093525 -0.18008828 3.4508433 0.7420502 -0.19501218 0.15947491 -2.8509464 5.4385624 3.0118375 -1.5315535 -7.1573424 0.4954083 0.53941315 -1.8118439 -2.1159687 2.2918136 0.6299391 -0.18540008 -1.3486083 4.3567576 3.143548 4.8921566 6.8428383 -1.1553614 0.683727 -5.2832346 1.1769799 2.2812178 1.0681268 0.7459683 -0.5925787 -5.1386685 -3.6044898 2.5226667 5.0307746 0.04201919 -1.5677348 1.7279184 3.710864 3.7283304 4.4305468 -2.1591392 1.330148 0.35401613 -2.2948532 -0.27440342 0.31761664 -1.8267026 1.1096971 4.217832 0.62862027 -0.9213316 -1.6866665 -2.6224432 2.8403184 -4.67893 -1.1646594 -2.0648427 -3.0918574 -3.7394571 2.1976001 -3.6640816 1.3164347 -4.077766 -0.39491743 2.00013 2.1261284 5.7922554 -2.5492542 1.9391851 0.0057945102 2.7819884 1.9202229 0.09289837 -1.4388701 1.4874947 -1.0055977 0.8195815 0.3292102 0.83471406 2.1730628 3.617824 -1.2609782 -0.23114786 3.7394643 1.077023 3.1802003 1.2854851 -4.956655 -0.14150895 -1.3203228 2.0989738 -2.2982993 0.45986366 -1.705819 4.7702603 0.1141345 0.36556083 2.6871269 3.490789 -0.7040771 -3.2897959 2.011556 4.2628727 -1.5305386 1.9961699 1.3486805 1.699619 -2.45162 1.0911353 0.9636976 2.2815678 -4.5116158 -2.3559036 -2.3165658 5.016664 -1.8647233 1.3852272 -1.2373046 0.015650764 -1.5007377 5.855793 -0.41512534 0.7152314 -1.3377751 0.479771 -4.01509 -0.30108196 2.8645139 3.1080835 2.9956656	N(4)-phosphonatoagmatine(1-) is conjugate base of N(4)-phosphoagmatine arising from deprotonation of the N-phospho group and protonation of the guanidino group; major species at pH 7.3. It is a conjugate base of a N(4)-phosphoagmatine.
90659115	0.81938237 8.444894 2.6314542 -4.5665407 0.8732607 -15.317772 -5.3811655 7.2776165 4.8605666 6.6234245 6.821225 -12.888568 -3.3973498 6.465037 2.1342502 -4.559897 -1.2468603 -2.8963203 -16.912518 5.393131 -11.890422 -8.083576 -14.536922 -7.158401 -6.795905 4.0629206 -1.2493958 5.9556837 1.2919706 -10.498646 0.8107867 -2.9888031 3.1159225 5.6076097 12.217749 -0.1954883 0.05554408 8.205433 5.307482 1.7520307 -8.3753805 -3.3007898 -1.3108913 -0.24856375 -8.013443 1.559748 2.1785808 1.8338145 -2.3465722 7.5594125 10.679991 -2.6340356 5.9834723 6.110177 8.278556 -2.180492 1.3813651 -3.1840231 -4.7092295 -3.6381702 0.33173826 -4.5226154 3.4459076 3.2042913 -6.3847866 2.1492336 2.2869825 1.0715421 0.92186624 0.5613471 1.047227 2.3204312 -8.504886 -0.84820205 -5.1242566 0.68029666 -8.068319 5.86226 0.9873004 5.642504 -4.6629043 -7.1150274 0.41218522 6.659462 1.0213916 -1.6750362 6.8487372 4.91283 3.3851347 -3.8150237 -2.2851822 -1.991004 0.71100146 -1.2702705 -4.628102 0.08584831 3.8009605 -1.3286792 -2.8695407 -2.0191436 3.240742 0.6713209 -9.246561 -0.8682496 2.4495597 -1.6958308 4.223886 -0.6432574 0.67462325 7.3679166 -5.6553903 -0.060595155 -3.3845654 -2.6902747 11.00081 -3.2256308 2.6803815 1.4370886 12.300533 7.3244047 10.678986 -2.611466 -14.301985 -1.6390262 5.120775 -9.624805 16.194426 8.795218 -2.5737069 4.9154487 5.801094 1.0345204 -9.890635 8.969147 14.868107 2.7180753 3.676997 -3.2475467 15.403678 6.4598417 0.5156702 -1.796508 6.65209 10.082504 14.287749 -7.07399 -3.69422 13.331199 -10.802522 1.6598014 7.7360077 1.0817466 -15.020305 -0.90593773 -1.415522 1.8875624 13.444214 7.752345 9.717233 -3.8012645 -7.5363216 0.48961794 -9.058894 -6.671513 2.701861 -12.441456 19.385366 5.6940994 -5.3044515 1.6520121 1.2328304 -0.066434234 7.89375 -5.3066845 4.212589 -2.2709782 6.9349494 1.1536897 1.5927732 -3.4960744 2.0899577 0.21288961 -2.1531463 -3.356311 8.351908 -2.8211462 -4.0563154 -1.5898322 1.3751698 -0.6765461 14.360899 5.7101865 -1.8885297 -1.3434268 -7.1993413 3.496483 -2.4327075 -1.9815174 1.9214422 -2.3776832 -1.2200248 -2.8603969 5.63758 9.597867 1.8985898 0.09935404 3.235013 -5.243621 6.239367 7.264544 0.78267086 3.1716657 -0.5201938 5.5565324 1.9865712 7.178112 -1.1568098 3.7506833 2.4905376 -1.8927996 1.3873731 -10.955703 -5.3880305 3.1173398 -10.50802 -6.180881 -2.4784665 -4.983745 -0.3346852 -1.2816452 -2.131495 6.432478 -2.5306468 -1.3222408 2.2526386 1.2667291 9.516294 -0.48272732 -0.8477482 -0.950482 3.2935205 -6.401729 -6.1700554 -1.081838 4.971681 -2.4361389 0.85547763 -2.0053737 -5.6336513 -2.5149357 8.161879 5.542942 3.5485036 3.8904023 0.9436177 6.521409 1.7683694 -14.555566 -2.5500748 -3.9798243 -2.4514408 -4.370472 0.9337356 2.8857536 0.49633905 -0.23721564 2.5532968 2.4153786 5.3060803 0.041295797 -2.098994 4.873574 6.988809 3.5983117 14.745067 0.36367732 5.4196463 -2.826239 -2.9747388 -0.12007269 0.17271954 -4.671415 -2.2851255 -1.9758388 7.4041615 -6.818228 -2.7291257 -4.1303663 3.8303392 -3.3363395 10.36711 1.094063 8.688659 -6.180015 0.95975906 -8.970606 -1.248219 1.0072768 3.4117272 2.092874	S-adenosyl-S-carboxymethyl-L-homocysteine dizwitterion is a sulfonium betaine obtained by deprotonation of the carboxy groups and protonation of the amino group of S-adenosyl-S-carboxymethyl-L-homocysteine. Major microspecies at pH 7.3 It is a L-alpha-amino acid zwitterion and a sulfonium betaine. It is a conjugate base of a S-adenosyl-S-carboxymethyl-L-homocysteine.
60202647	2.2396603 11.885965 -4.974063 -6.8990817 0.49933222 -7.6130557 -14.516391 5.47471 -1.913479 6.6936064 9.458824 -9.892711 -1.4413612 15.61039 3.415212 -1.6237609 8.577444 2.6914096 -12.981165 7.9625134 -10.620574 -0.90354663 -8.250602 -8.60327 -5.858606 -0.3664382 0.19336618 16.441566 -3.6923606 -5.02344 2.3778899 2.2464008 4.3180747 8.001764 6.4848633 2.1251013 4.739843 5.2267036 0.31363457 -2.6844954 -5.42092 3.6296403 5.6725492 -1.0847001 -3.4427245 -3.8779783 10.509795 -5.959008 -0.6824446 3.7438385 7.531758 -1.7905135 6.072717 3.2121904 -1.2318505 1.4001743 -2.7664976 -1.0827872 -8.308701 -3.0180333 2.4638221 -2.546062 -0.04283929 6.194374 -4.8797584 -0.66722393 -1.5405117 1.4708781 0.89151365 2.410533 -3.06659 3.9893305 -5.060378 -2.1318154 -1.8081656 -0.40453172 -5.717453 11.132366 10.546189 9.133071 -2.5308864 -6.2947173 2.4472792 6.101153 -0.20812573 -4.8650217 4.476429 -3.0837107 14.854742 -9.067202 -3.33827 -8.095443 -2.9596431 1.2006029 -2.3388653 4.6335773 -3.470646 -0.32606924 -6.5738125 1.0931922 -1.6433634 -7.720243 -10.880779 -2.8371322 7.029229 0.8014998 -2.533175 -5.604095 -4.0624433 9.595785 -6.3800287 -2.8745277 -1.1884897 -3.9446266 14.701582 -10.931417 3.4214742 5.2781515 8.306565 11.140974 4.058176 -2.0248053 -11.318903 -0.21346936 12.646261 -9.646409 16.891304 8.5757 -0.95983845 7.9181514 6.929878 2.754598 -17.020712 6.2159047 15.84095 3.7968132 2.3673463 -4.145915 8.470226 11.934326 -3.986999 -2.5819056 2.1177588 9.891527 6.9737425 -7.803276 -7.3978395 10.364554 -13.153814 2.876496 8.115337 -1.4957051 -13.962678 1.3948028 -1.1095076 -3.897573 7.5702233 3.5996528 5.7474346 -10.032904 -5.0689044 -2.1526322 -13.963377 -5.6883163 -1.5750684 -12.16264 16.022635 3.4005706 -3.2962165 -3.8389916 -4.0864525 -6.288219 11.480105 -4.2997727 2.4568958 -4.6214123 -0.9428177 2.6560936 -3.1659522 3.0765228 6.9469476 -0.20956138 -2.6040921 -0.41677743 9.887261 -3.2677834 -3.283548 3.2174993 -2.7389145 1.0043631 17.289345 -1.3629572 1.1305457 -5.200909 -5.6588006 -0.6539856 0.3286786 -4.3791876 0.9289311 -0.12420145 9.670944 -8.478917 4.1663895 6.019631 2.0460172 10.529174 1.8392974 -1.2421825 9.811584 8.625595 0.66518325 7.941818 3.3417754 7.3945065 7.532535 6.57254 0.8844734 0.8169605 -6.680205 -0.23325855 7.6962085 -17.82228 -9.415613 -5.371915 -6.595392 -2.3742108 6.192801 -7.945659 1.6976008 -2.378944 -5.5679255 4.643238 3.9156647 -3.8859093 0.033633243 5.7382293 0.6175 3.581323 3.8907592 -0.9440888 0.26059484 -12.746565 -9.241452 -0.5622582 -1.979922 -0.9458016 6.4332066 5.2837944 -5.6931505 -0.5146787 8.092139 5.3107862 10.612023 0.753258 -7.6426353 4.3833756 7.061049 -10.390447 0.87123156 -7.6593676 -5.5147257 -2.4464798 -8.851618 6.2321944 -11.610315 -1.9296637 -5.239808 0.62889975 4.500224 5.360269 0.6923153 -0.42038345 1.4679749 9.959883 17.74568 -8.724647 2.538489 -1.7778865 -5.311259 -3.1015096 -10.036926 -8.771408 -3.8535655 5.741699 3.3859155 -9.31245 -1.4987285 -4.2053027 5.031453 -3.314774 3.0922909 -1.4878865 12.902026 -5.4113207 0.9003599 -10.285897 1.4926363 1.3267245 -0.07480618 5.130428	AMG-925 is an organic heterotricyclic compound that is 9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidine which is substituted by a [6-(hydroxyacetyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]nitrilo group at position 2 and by a trans-4-methylcyclohexyl group at position 9. It is a FLT3 and CDK4 dual kinase inhibitor that has antineoplastic activity. Currently under clinical investigation in patients with relapsed or refractory acute myeloid leukemia (AML). It has a role as an antineoplastic agent, an apoptosis inducer, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a secondary amino compound, a tertiary amino compound, a naphthyridine derivative, a primary alpha-hydroxy ketone and an organic heterotricyclic compound.
444920	2.8878345 8.315979 -2.40454 -0.026687473 0.048152924 -8.545964 -0.16316453 6.259066 6.882217 1.9305716 3.94411 -6.2589765 -1.1258483 11.553188 0.449261 -1.4255377 4.8346624 -0.59799147 -15.151418 8.423233 -4.5699635 -7.527371 -7.761432 -2.9352992 -5.3411984 -1.0339204 -0.39596763 6.5204325 -1.2695943 -5.4537206 0.21747339 0.99109274 3.2214546 4.950421 8.346757 2.5810688 1.4153264 5.2434025 -2.2321358 -2.620814 -2.483687 3.6835604 0.62787884 -3.5945363 -5.1036453 0.5701721 2.2260823 0.9844469 1.4197427 2.7948954 6.173433 -3.8456094 3.0998294 3.8859074 4.377411 -3.6099792 -1.9885695 -2.9915237 -5.3166075 -2.2720532 0.9014244 -1.0931101 2.877542 6.048693 -3.9468405 0.9150082 -0.2351234 4.4237227 2.3600745 -1.2562695 0.9683386 2.6987169 -6.091312 1.68495 -0.3044337 -1.206243 -7.8004065 6.401718 3.8426375 3.8096657 -2.4563284 -5.904534 2.3875256 2.99105 -2.6041286 -1.6272286 7.3145857 1.6194988 6.269864 -5.7521086 -2.1624327 0.3282982 1.4507047 0.93375117 -2.9627469 1.0652643 4.8949237 -0.85484433 0.39381662 -1.3834103 1.1826642 -0.7457888 -9.095315 -1.6484404 5.050499 -0.4239986 1.8114963 -2.5363064 0.7984941 6.127987 -5.251022 -1.1358216 0.38458234 -1.0525287 7.229485 -3.4297664 0.46035 -0.44608462 5.1386967 4.810888 6.1593127 0.47285593 -12.31854 -2.12866 5.29589 -8.487632 10.084747 3.9298694 -1.3454803 6.441322 4.469922 2.1021323 -9.677569 8.184018 13.31784 1.2052355 8.025521 0.7733388 8.059446 10.279629 0.593498 -1.411089 0.27767247 4.3586273 12.616362 -3.691474 -3.508885 10.894361 -7.3191547 1.3244498 6.970872 1.7551727 -13.579162 -1.0172997 -1.6175 2.5150154 10.147816 6.679574 6.675793 -4.716541 -6.2337413 -0.6596824 -12.671642 -1.4616662 1.7654761 -5.9048476 14.194784 4.225793 -6.316644 -2.4258492 3.357382 2.3926969 6.7386355 -3.5945969 -0.03745137 -2.1426778 8.563855 4.831778 3.3396034 4.2642717 -1.5414156 0.8340807 -2.455711 -0.34821677 4.669731 -3.0234609 0.019189402 -1.8507302 0.69849014 -2.4648113 5.5847497 2.7886143 0.8634848 -1.3422067 -2.9514837 5.0666227 0.48106298 -2.75995 -3.2237916 1.0324582 -0.9886427 -4.3437405 4.2559175 5.2018485 4.633933 3.3256207 1.0495539 -3.6895046 3.5192218 5.638215 3.831491 2.1347272 -2.6511402 3.016811 -0.23682986 2.7636297 0.34592783 3.7526324 1.3046446 -3.8986301 -3.5969203 -6.928357 -3.2039797 2.5044262 -4.610352 -6.695489 -2.5653195 -2.1599193 0.98596716 -3.6366644 0.8664368 4.0315037 0.52683264 1.9445907 -4.0028176 -1.1039282 5.157458 -0.15435755 -2.312956 -2.6071591 0.9326006 -5.2650785 -4.161574 -0.7123943 3.5229926 -1.5927131 1.4522939 -1.8643551 -1.3744491 -1.1075549 3.744266 3.7590318 0.6316113 0.31139585 0.33889067 3.9798717 0.24636972 -9.102779 -2.4018624 -0.29194194 -2.7804384 -2.4107413 -2.996178 1.9547608 -1.7503844 -2.730627 2.2760172 -1.0984128 0.2718638 -0.82831216 2.0694246 2.3401597 2.2285433 -2.6860793 8.154997 3.2323472 1.8815845 -4.705036 0.12590352 0.47451127 0.30124772 -5.1382303 -3.450229 1.3957164 3.1160975 -7.632647 -2.001561 -1.9963179 4.561975 -0.1329883 -0.8077369 -4.494121 10.180573 -3.220884 -0.18076877 -6.358412 -2.3486576 0.94112587 1.5761373 3.6857119	Thymidine 3'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having thymine as the nucleobase. It is a thymidine phosphate and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It is a conjugate acid of a thymidine 3'-monophosphate(2-).
51351815	-2.0944595 7.728008 3.6057596 -1.1061242 -0.62641954 -16.215855 0.58905214 -0.53943783 8.737158 2.6619968 -0.6992536 -4.524641 -8.294545 6.109612 3.1709263 -1.1828964 3.7522862 -5.7605295 -20.010443 9.142937 -5.2424045 -11.387005 -8.673471 -4.5944147 -6.924436 2.82081 1.7804066 4.8140388 1.3764652 -4.4081683 2.5991971 -2.452407 1.7492468 6.8464413 13.855492 0.28657192 -4.159521 7.920664 0.7222377 -0.061997876 -9.391743 2.0648997 -1.7083838 0.37494177 -2.783831 -0.034757044 -1.0032891 6.111396 -1.7370803 16.785946 5.263065 -2.0106592 7.3358445 0.34787187 10.296773 0.76973695 -2.1283863 8.097199 -2.7863657 -1.9425592 2.9191823 -6.6923256 1.604517 5.736587 -4.117406 -1.1883235 4.2952557 3.689121 -1.4582675 -5.6497808 0.39218673 4.5270967 -5.9632683 3.0221279 0.2623195 -4.531336 -11.455199 9.428591 -0.6366263 2.0205803 -6.723188 -5.6865444 -3.128925 1.9914796 4.4021187 -1.913242 8.207193 2.6341577 7.201564 -2.6032987 -0.34519702 -2.167447 -1.0522461 1.311557 -0.32991654 -2.5863013 5.5667043 2.8531356 -0.42427826 -2.3940816 7.450693 -0.693636 -10.646217 -1.2172575 8.184791 3.044574 -0.96875477 4.373894 1.4378237 2.2313323 -5.3470535 3.754026 3.577565 -2.3631284 11.722186 -7.5292854 -5.082869 3.8868713 8.382931 5.8423357 6.777408 3.152683 -10.62958 -2.9811237 3.99783 -14.13483 11.154236 7.3677955 -10.175321 5.4492097 -0.13355409 3.336473 -8.875787 11.41558 17.31954 2.7582324 3.943076 -2.2755146 12.299169 9.658903 -6.809504 -0.08835426 4.0614204 3.8057752 17.011015 -6.010512 -5.9131947 11.812321 -9.457029 1.613058 7.0385947 3.321282 -8.101237 2.8330216 -0.043174833 5.025026 14.978453 8.125977 14.241011 -3.904187 -12.854901 0.76328766 -6.135344 -0.8623006 4.522712 -1.5707288 22.043716 4.0210266 -6.7015405 0.52820235 5.513584 8.338304 6.207304 -2.8199978 -2.9827409 1.9286832 10.524432 10.143379 -2.8951387 -0.8679925 -8.828289 0.5394094 -8.54812 0.4705579 1.495494 -2.9732914 3.8956788 -5.901432 3.5985544 -0.106879875 5.2045937 4.95888 1.4091352 5.4781284 0.8553422 6.4696417 2.459351 1.5388964 1.6328382 1.1782093 1.883709 -0.16377486 4.949865 9.977809 5.222973 -1.012084 -2.2412028 -0.63501334 -0.15862893 5.9386554 3.1985297 -1.1560595 -6.2334642 -2.391602 -4.281066 6.1928067 -1.6845623 0.9310607 4.561361 -5.583316 -1.5467148 -1.8499393 0.39655495 8.853405 -4.4516187 -8.2169695 -7.110979 2.621276 2.9963002 3.1919472 0.8493334 2.2365272 2.5993605 1.8876716 -1.0435655 -0.54329234 8.881796 0.46336728 -10.835918 -5.427148 -3.492003 -2.3872936 -1.3325559 -1.0727237 8.701874 2.1677516 0.2896936 -5.3089204 -2.1424208 -1.3109629 3.7329867 3.096048 -5.3077707 5.1426697 6.190838 5.7353444 0.5375297 -11.7791815 -5.453042 3.814545 -5.894504 -4.8501863 3.05982 0.25466868 1.7586235 -3.1409044 6.1574755 2.9063225 7.34791 -1.6162703 1.1775008 0.9342031 -1.4192101 -0.33477998 12.68403 13.08898 -0.7292535 -5.678658 5.147087 4.750946 0.94607186 -1.9559898 1.6963226 0.27751863 8.719595 -6.633051 -6.119001 -2.7586672 9.984626 3.0776455 2.660816 -4.9099913 14.534786 -2.3449152 2.6057446 -12.022306 -1.9590765 -3.7693586 6.583301 3.426448	Beta-D-Galf-(1->3)-alpha-D-Manp is a glycosylmannose consisting of an beta-D-galactofuranosyl residue attached to alpha-D-mannopyranose at the 3-position. It has a role as an epitope.
70679183	4.2349477 9.610037 2.8118374 -12.754016 5.6547966 -13.474913 -3.3993979 9.962919 -8.208944 5.428187 12.378189 -18.33508 0.3762564 1.3456465 -2.2043526 -7.8163443 -6.210691 4.5164824 -21.410551 2.4723103 -14.399535 -12.481862 -3.7365794 -20.199371 -9.584158 13.762122 1.8130969 16.427244 -10.265145 -13.508886 1.9317455 -9.745075 -3.9659302 11.382152 14.344964 12.661564 -7.999331 24.129969 -6.834858 12.500874 -6.1308837 -13.51292 -4.393844 -5.5232987 -19.966183 1.1419573 0.2460033 4.1096683 -0.658869 9.984954 15.256705 3.7122264 11.297753 7.077653 12.7388115 -11.923008 5.5416527 -0.26664782 -2.559177 -8.534408 -2.3539848 -20.445902 9.518402 21.232866 6.569519 3.1848547 3.31906 -2.7768493 3.7058268 -4.4364495 -0.88535184 2.5687141 -11.708403 9.796779 -4.1656804 2.984492 -8.195625 8.440659 3.3455207 7.4549356 -12.651478 -3.2007768 -0.2601028 10.747017 3.7557936 -4.980827 10.952127 7.8210177 23.792269 -6.233503 -0.45307964 6.7057667 8.900239 -3.1138682 -0.8368044 4.5788774 4.518666 1.1249853 6.5182066 13.957162 10.996932 9.341523 -7.765995 -3.4966686 -13.918348 3.6002834 -1.4073383 2.467063 6.4336786 18.048897 -12.804187 2.1032712 -17.041933 -1.9243678 7.7786145 1.4554285 -3.360661 7.382009 10.447594 16.435553 20.377806 7.0967064 -16.93999 1.5747145 5.9539394 -29.30441 18.021498 24.434038 0.10306263 11.614354 21.183212 -9.235208 -10.867091 8.79875 12.970311 -3.5465665 6.5443187 3.4750535 27.2514 -1.759739 -12.121907 0.96715784 1.1640832 10.26369 22.650175 -26.9392 -4.6297297 19.574303 -15.156828 1.5908581 6.6304636 -0.64998376 -18.257254 6.359233 -7.0776653 6.388924 9.4672785 19.311583 25.20584 -2.0829644 -14.970316 6.3989406 -12.136849 -14.680162 13.987121 -0.0660773 12.971331 14.077288 -8.146127 12.0017805 8.04343 21.768715 -0.21913093 0.8940734 -5.4760528 -3.611133 29.580233 13.710903 -20.94555 -27.26032 2.6176684 2.9565525 -10.340535 -0.61466455 13.479951 7.4901004 -5.0159855 2.9410634 9.503543 16.330416 9.046001 24.206608 -4.4761634 -5.0999804 -0.19392136 1.6264305 1.1801436 11.602546 5.6591883 1.4412282 -11.759835 -1.754124 6.705694 6.435767 6.97048 -9.092659 1.1542518 0.5243419 4.761852 3.5036798 -3.2421885 -4.3635063 3.7091057 -11.303993 -4.4982333 3.4072247 -11.211469 2.522473 17.041616 -6.2393622 -6.1800017 8.1618805 -7.4331856 5.869755 -29.01422 -1.123713 -10.141154 1.360964 -10.22581 14.187516 2.4455602 6.739837 -10.499544 -8.22732 6.6068344 -2.4327276 17.811554 -0.24651031 -9.1872 0.34909534 -1.3596562 -2.0901914 7.410575 -6.9270334 11.704499 5.491791 0.6753817 -4.181602 -5.914823 10.825326 8.935196 3.6961217 1.4974563 6.91667 0.25467253 -3.9750464 8.965487 -11.962857 -9.650849 -4.414488 6.219581 -9.19703 -2.0729406 -8.251829 13.390074 1.564789 3.4799194 -8.465913 14.209981 -7.4427204 -6.456129 -5.8896394 1.8197038 1.7925289 9.947087 17.663176 -4.966818 -8.671549 10.114569 -6.4007726 -6.0949216 -3.2050765 -7.0412607 0.17761323 18.223024 4.358355 2.060731 -0.33758938 10.908594 6.913216 16.50013 5.6744156 13.069167 -8.225933 5.3451786 -16.696407 0.5774711 4.5183096 8.697528 10.144035	N-(2-hydroxyhexadecanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
146026612	-1.2966012 4.052479 -4.6618023 -4.3087425 -2.5574503 -6.4061193 -2.3247073 2.9936333 2.255854 -0.92045885 6.5796113 -8.9194975 1.1975137 11.617698 5.520353 -0.5743843 6.949378 1.4279752 -11.905352 3.8957818 -1.7233989 -8.943644 2.1592398 -5.771199 1.9881704 -1.8272159 0.5753545 8.723003 -3.1348968 -4.057889 -1.1808267 -0.64608485 4.2478433 5.929874 1.6272094 6.8682733 -0.74904364 2.611714 1.6735129 -1.3495113 -0.74463785 0.17906563 -1.1645943 -9.846497 2.136298 -0.31141046 8.063754 -3.5010264 2.1233516 6.7804165 6.475803 -0.20454869 2.5723457 6.909442 -1.3772829 2.648628 -6.7479973 -4.9174495 -1.498753 -1.8077114 -2.6624255 -2.4734359 -2.9447849 0.7691417 -3.8056371 -0.30614328 3.1279385 6.489662 -3.8502736 6.7239165 6.4290385 -1.6630132 -1.994758 -2.5729432 -3.4536602 -6.7296205 -7.467413 9.956215 11.443491 10.85362 -0.01461935 -5.9707747 -0.49000812 1.5819677 1.2152442 -1.6444259 -1.9832633 -2.9945378 8.5726595 -3.923355 -2.4684153 -3.5641682 -1.0781922 0.57565725 0.6416627 4.4802217 3.4641647 0.7189533 -5.5696177 1.2604865 1.2334578 -10.344228 -9.763142 -2.4526532 5.2067046 -1.0911777 -1.4992504 -2.2089643 1.1031421 -2.8509457 -3.9690042 -2.185809 -2.1502967 -1.1143866 6.8380513 -3.3822215 1.5288051 -2.3612196 3.131488 8.197445 6.200686 -0.46912336 -6.553921 -3.4849496 7.6387763 -5.4518156 7.079748 3.6559045 -4.63114 2.4247994 3.9065917 1.3304416 -10.523654 -1.140259 12.449148 7.0533924 -0.72477907 -3.144183 7.462973 10.730708 -4.750719 -2.9712718 -6.3602185 4.235508 9.099967 -7.2529182 -4.5323834 1.353089 -6.518933 1.1007289 8.152723 -3.1428533 -17.625153 3.5889883 -2.1196942 1.2137942 8.823684 1.8112068 -3.3056166 -7.176693 -3.127119 1.7939012 -1.9158645 -2.4474318 7.8262687 -6.0711927 10.894033 5.1806426 -2.862488 -5.447118 -1.3591568 1.5763328 6.7891293 -3.4680214 -0.5744561 -1.0358175 5.2638183 1.898413 -1.2273769 5.0655293 4.18529 -3.6524355 -9.22094 -4.5184903 0.8683252 -3.6487029 -7.502324 6.375486 0.5121283 1.2067205 3.3656006 2.9054756 2.0933864 0.77152854 -8.958568 -2.074647 4.5295672 -4.73715 -1.2599626 -1.9492978 -0.31586713 -8.78247 1.8861573 4.2338624 -2.5645597 0.8899375 0.36872232 -4.235142 6.0195603 1.8973905 -0.37188834 9.731812 0.53863335 0.56843096 4.7781644 -1.5679781 -0.22474454 4.790949 1.5787685 -2.3814468 1.1524947 -5.9228997 -5.2376337 1.1513798 -6.9326787 -2.69703 7.1038885 -4.149708 2.8023205 -7.610591 5.8465667 9.989037 2.9760587 -3.5200953 -2.9374382 -1.0257576 -2.4600677 -0.38660607 2.09327 -3.7914596 -0.23169829 -7.0436707 -7.538169 -0.017063275 2.0670907 -4.5021973 4.1960344 0.6486204 -1.4107412 -0.5781531 3.2294464 6.0569644 3.0074625 0.47079968 -3.050164 -1.7550596 4.2074084 -5.8448486 3.099276 -6.3680296 1.1234909 -8.972691 -5.4946957 3.3701587 -6.1972575 2.2705567 3.3959754 1.4775555 0.53814435 3.1268418 3.9901261 -0.7823395 2.1882865 12.852692 8.253835 -1.4097478 4.8929176 4.2744308 2.1822 -2.745667 -11.494328 -6.0630507 -4.789512 6.038594 7.4422545 -7.275195 2.494952 0.6877436 7.7080383 1.4423636 0.8367547 0.3420619 6.838472 -2.4440901 2.0911624 -6.546371 5.400833 -1.0106004 3.5114038 6.356398	Kermesate is a monocarboxylic acid that is the conjugate base of kermesic acid, obtained from the deprotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a kermesic acid.
71627156	7.163962 22.275993 5.0094824 -9.246874 7.591429 -25.553913 -4.3336453 17.33645 2.4587028 15.392742 17.702763 -17.042477 0.5748597 7.8905053 5.4181867 -10.045347 8.175587 2.8294399 -37.257687 13.586686 -20.558393 -18.373686 -18.341578 -22.044655 -17.44122 10.724379 4.457739 22.39228 -9.958181 -16.449587 0.3592931 -2.2933054 3.1906357 18.49563 23.43146 10.671147 1.8783696 25.127686 -0.63281596 6.266798 -12.3821335 -4.1068325 -5.471159 -8.988641 -24.012676 0.68640715 6.1798487 1.8728971 -2.7432508 12.628472 23.133621 1.7737226 15.482646 14.0835495 19.676111 -9.19106 2.6777747 -1.2864273 -7.4424396 -15.1517515 3.8995361 -17.481325 11.21405 23.305498 -1.7739917 -0.7038243 5.1726456 0.8063133 7.605179 1.5508143 1.1331264 6.2672987 -22.959719 11.750164 -1.3086005 3.774891 -18.07233 12.945565 6.9256763 6.595092 -11.282683 -9.386745 0.048488207 13.436721 2.5196998 -2.530288 13.265439 7.202101 22.161177 -14.387695 -2.9395208 1.5978584 11.675911 2.5140963 -5.935514 -1.6094364 14.797944 -2.392085 9.040675 6.733043 12.475487 11.111482 -14.480181 -1.9381257 -5.4986486 1.1445873 2.508302 0.7073688 10.009441 26.027916 -19.963428 -1.0965687 -16.798779 -4.2092056 13.233687 -2.831542 -4.7137833 4.558665 16.281984 18.615685 23.56642 0.61670864 -26.25789 -0.26724893 13.882481 -30.054983 31.607765 20.609596 -4.382927 24.801764 18.991537 -3.4551933 -19.450596 20.843803 30.380945 -1.7687411 10.139832 1.6966143 33.34493 17.014046 -4.8254595 -4.4722342 5.3588324 18.822403 32.046875 -30.722994 -9.831669 31.312073 -28.927822 4.3942924 16.755716 -0.3005261 -27.785118 6.0328097 -10.280532 7.5649405 21.706337 25.847702 31.789886 -12.897445 -19.76598 3.063207 -24.749386 -13.139511 13.017276 -10.009379 31.811398 17.150879 -17.71799 1.6908656 8.781587 15.957318 11.513262 -5.3695345 0.2740629 -6.0898123 31.050467 11.137461 -8.3837 -9.492545 1.996502 -1.5842386 -8.659632 -1.2300974 19.68963 4.3584146 -3.079778 -4.7608466 5.3806067 2.847055 15.985123 18.258102 2.1317701 -5.7281137 -4.390897 9.301267 3.8871238 0.06619853 0.59283406 -0.69011676 -10.520697 -10.293121 14.063913 16.702639 3.8613238 -0.8935655 2.591469 -4.3176103 12.158013 12.599167 1.7288877 5.2415614 3.7555947 -2.3477635 2.2853978 10.462217 -8.429368 6.652944 17.174267 -3.811086 -5.787399 -4.464296 -11.024468 10.909626 -26.009148 -8.165617 -9.190321 1.4555368 -1.5550687 1.77697 0.43103674 12.959109 -9.228231 -7.665728 -0.4466603 2.3236976 23.623087 -4.282337 -6.210566 -5.8497863 4.5394473 -1.3871765 0.24688816 -6.200691 12.733737 0.2962118 2.26773 -10.103539 -6.0951843 4.392833 17.764729 7.0784173 4.4846287 2.171077 -0.98164433 5.961781 8.527162 -24.01397 -9.817836 -5.658556 -2.0696003 -12.28979 -6.0350285 -4.7187257 9.025312 -3.5465574 9.957323 -0.9620838 13.1351595 -8.096045 -3.3016083 3.5959105 13.093863 -1.2064178 20.901758 12.77297 -5.522271 -14.301364 4.426988 -0.7625762 -1.8865312 -5.4138026 -9.7507715 -0.36906394 16.736979 -6.7325845 0.7606375 -7.9252543 12.960575 -1.0412904 17.772463 -3.0608857 17.659506 -5.674613 4.9158435 -19.637175 1.0496628 8.592872 8.144495 9.48485	(6Z)-hexadecenoyl-CoA is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z)-hexadecenoic acid. It is a hexadecenoyl-CoA, a sapienoyl bioconjugate and an 11,12-saturated fatty acyl-CoA. It derives from a sapienic acid. It is a conjugate acid of a (6Z)-hexadecenoyl-CoA(4-).
14855	-0.5858113 1.9767158 -1.7759005 -1.892991 0.6107402 -2.1627076 -3.7266555 0.9389524 -0.7508163 -0.09667106 3.5612967 -3.166135 0.94069254 4.6071324 1.8291305 0.32930875 1.8302734 -0.1275213 -5.903713 2.1449304 -1.7469841 -2.0413525 0.9705912 -2.246659 1.0047951 -0.22332859 -0.76104265 3.5824332 -0.56686884 -1.9802073 -0.53509694 -0.71270823 2.5117874 2.7461457 -0.21452007 3.034761 1.0490069 0.9433251 0.17624742 -1.001065 -1.0529134 0.39417443 1.5343215 -3.6268032 -0.5796901 -1.1080337 3.9484751 -2.6563709 0.5701613 2.7741957 2.249844 -0.06254372 1.9258195 1.479898 -0.6016269 1.0295959 -2.729301 -2.3132794 -2.0294566 0.20878683 -1.0042772 0.16964003 -0.15008193 0.68552995 -1.0997913 0.038403686 0.077070594 1.6687156 -1.1557386 1.6051884 1.5830692 1.4675261 0.26541746 -0.6684042 -0.94293475 -1.2090173 -1.3608695 2.4934278 4.2360096 3.2943301 1.5139812 -1.59041 0.49438643 -0.57465774 -0.67865354 -0.6722525 0.08683027 -0.36529613 3.820956 -1.3313068 -0.9358221 -2.6444547 0.19306213 0.9411666 0.86796767 1.8344417 -0.57057065 1.388563 -3.3797164 0.32881472 -0.28243157 -3.148709 -3.2762504 -0.83171993 1.9342984 0.5357722 -0.46040958 -2.0363345 1.0703317 0.10884835 -1.5889997 -2.0699074 -1.1415465 -1.6849245 2.6011977 -1.7601652 2.1052728 0.32880598 -0.6634193 2.040448 1.0212338 -1.0847185 -2.2040377 -1.5766075 2.6606822 -2.562967 1.73677 1.2617896 -0.40586013 0.8460897 1.5605242 -0.113687046 -4.1315436 0.47880018 3.4612095 2.4128246 -0.32723176 -0.92856324 1.9563407 2.8594384 -0.7137096 -0.5476218 -1.0887314 0.5873897 4.108771 -4.414657 -1.4815153 1.3897486 -2.9398699 0.31904602 3.0889084 -1.6817049 -5.328907 0.8355602 -0.2996779 0.53789693 2.5549128 0.16620195 -1.4871634 -3.0075915 -0.15134183 -0.634867 -2.34364 -1.0242417 2.4291995 -1.7481916 5.0961657 2.5773807 -1.2166214 -1.2306124 -0.78417724 -0.07590216 3.3386312 -1.2518706 1.5237377 -2.0142996 2.147438 -0.10205331 -1.9417893 0.8666683 2.9297175 0.16666408 -2.9111795 -1.1466981 1.9900038 0.017982304 -3.6011188 1.4268999 -1.2975514 0.5764626 3.6139305 0.03078378 -0.36950755 -0.9643074 -2.878166 -0.8349945 0.8836547 -2.1904814 -0.7511044 -1.1694273 1.2451382 -4.112768 1.4552797 0.8318521 -0.054810897 0.15600136 -0.8474952 -1.3731513 2.6859248 0.86181295 -1.6314441 3.6175628 0.81312484 0.59134364 2.0451617 -0.11101103 -1.2981918 1.6105429 -0.5821355 -1.5501626 1.758929 -4.043951 -3.0197897 -0.7887572 -2.5581305 -0.29781505 2.9445508 -2.5357962 0.8613614 -2.5118084 2.4837627 4.5797577 1.3083305 -1.0073932 -1.7969782 0.018398523 -0.8562316 0.8691935 -0.13675307 0.039943047 0.44471171 -2.6515887 -1.1565279 1.1712532 -1.0564582 -1.3373963 1.9524779 0.44076735 -2.1128452 0.9353398 0.04481 2.9851403 1.6155905 -0.7659535 -1.9558144 -0.75670516 1.0838817 -0.98028266 0.47475597 -2.7629998 -0.20811887 -0.27771872 -2.4018517 2.2470603 -3.8339531 -0.5637381 -0.49822694 0.0628182 -0.4738864 2.2389162 1.3220656 -1.5005465 0.05605243 3.5974684 3.73345 -3.1295946 1.9914898 3.4715044 0.028904807 -0.22009055 -3.915374 -3.3015294 -1.9312304 2.9084716 1.0712066 -0.9949984 1.6180756 -0.28619885 2.2212107 0.030836422 0.056281406 1.4212135 1.9991442 -2.2881982 1.1728266 -1.3001447 0.92374104 0.81390053 -0.03453648 1.0277659	4-chloro-2-methylphenol is a member of the class of phenols that is o-cresol in which the hydrogen para to the hydroxy group is replaced by a chlorine. It is a member of phenols and a member of monochlorobenzenes. It derives from an o-cresol.
11626384	0.7042612 10.654673 -3.9164143 -3.128091 0.9809735 -7.715019 -11.944795 3.4401112 -4.261496 2.2087443 6.9262896 -8.548962 -1.7977514 12.141563 1.9495492 -1.669163 4.617844 -0.049568437 -13.1236315 8.549851 -10.1887865 -5.6087055 -5.5897937 -7.1353946 -2.9758825 4.800311 2.2008128 10.990095 -0.34988543 -3.034272 4.0887475 -3.4798002 3.4008477 7.2744837 2.8978994 2.354944 6.081485 4.917097 -5.073242 -3.221683 -8.24907 2.0110643 4.0153375 -6.287569 -1.5863589 -7.533965 6.6131063 -5.439848 -0.8790676 7.3332963 6.2622013 1.1909672 3.9188664 2.1968207 -2.5467224 3.4278328 0.5942234 -0.5468086 -2.7554376 -2.354789 0.66869664 -2.2503026 -0.49622273 4.2349424 1.6335037 -1.6373532 4.4075313 1.266118 0.56059337 1.7208356 0.45697004 4.5725226 0.48841727 0.06974694 -0.10344574 -3.5767124 -2.4217 11.391094 11.121726 7.687585 0.15894699 -4.300345 0.12784624 1.2252893 4.6882434 -8.741031 2.632415 -2.5200086 18.267738 -5.4102306 -2.3666613 -9.413185 -2.833425 -0.97155327 0.76349825 4.7219653 -1.0008994 -0.5225924 -6.9637966 3.2099195 2.9361703 -9.218212 -8.651026 -3.4229178 4.9799304 5.095263 -3.4091988 -0.9137949 -0.8124708 4.2297463 -5.8768353 -2.7079945 0.6013737 -1.3197981 10.4971285 -7.373341 -1.7099154 1.2736543 2.707807 8.328304 4.082599 0.20490071 -8.946059 -0.97025555 7.814055 -9.799789 9.262388 9.108451 -4.8289466 6.038545 8.20526 0.35333762 -11.943943 2.1947234 14.02749 3.5207152 -0.41054177 -1.173326 5.292648 6.067915 -4.374157 -0.64072204 3.2916865 8.01325 7.0382843 -12.058756 -4.2782493 4.3811426 -8.475331 2.9919796 4.525903 -4.7689786 -11.6677885 4.914326 -3.1778107 -1.2265905 11.313498 3.936306 0.99043536 -8.254159 -3.5416892 -2.3419569 -4.8882523 -6.523738 4.3594494 -3.5089064 12.105989 0.6467465 -0.70818156 -3.4648695 -4.748768 -0.5257453 9.332935 -4.491472 1.5306618 -2.7088282 4.4604597 3.9226923 -6.714487 1.5178692 6.048399 0.81716096 -8.733651 -1.345444 8.976202 0.68006754 -3.004847 0.4584597 3.4020772 5.2114034 7.5188727 0.9623007 -0.025218964 -1.9768972 -4.605356 -0.6228059 5.475226 -0.48638368 0.6491244 2.1373 6.189337 -5.664159 3.954729 4.960271 2.8085117 1.1801081 -3.4894562 -3.8370323 3.7440531 3.5237305 0.82780933 5.588782 1.6986946 -2.1339724 6.286408 4.2255282 -1.9153059 0.48011506 -4.4905214 -2.2248185 7.6447425 -10.100663 -8.151005 -0.7244073 -7.967524 -4.0561914 2.5638096 -0.78750086 0.4747465 0.93352693 1.9021335 7.862789 5.4892297 -3.893095 1.7405372 0.20464586 1.0150447 6.332841 -0.39230257 -4.876678 -1.172842 -8.472067 -7.395332 2.9237533 3.4346864 -2.3996193 3.5567124 2.1427815 -6.262172 -0.052707702 6.4990387 10.539295 6.6838045 4.6445136 -6.31388 -1.861155e-05 7.924557 -7.413954 0.12104199 -5.692543 -3.5730414 -2.330168 -3.0995345 3.273056 -10.533404 -2.7625084 1.5238072 -2.0620608 4.1224756 2.3321187 3.4129665 -1.7603436 -2.7282434 6.1704884 14.677523 -2.186227 2.0576007 2.3803136 -0.49606773 -0.942945 -12.081484 -5.202475 -3.8037457 8.415777 8.234831 -5.9409695 -5.869665 -0.46324152 9.457738 1.0444171 1.0603627 -1.8784207 14.1095295 -4.9363537 1.323472 -13.262652 1.9795245 -2.8343084 2.5284274 9.069527	(R,S,S,S)-nebivolol hydrochloride is a hydrochloride obtained by reaction of (R,S,S,S)-nebivolol with one equivalent of hydrochloric acid. It contains a (R,S,S,S)-nebivolol(1+). It is an enantiomer of a (S,R,R,R)-nebivolol hydrochloride.
5281243	13.994432 11.943205 1.150504 -11.572121 -10.570715 -10.4667 -14.337559 1.212845 -8.369915 16.823706 25.88639 -10.754933 11.088018 17.111162 11.074438 -9.626273 19.81632 -2.2642684 -22.387018 8.357443 -0.21449894 -17.305265 -8.343629 -10.257364 -15.003238 2.9408114 13.93534 28.795864 -4.2302547 -17.174192 -1.7755779 1.7230111 -5.1904263 9.026489 26.159113 7.700394 5.216905 1.8744516 1.1479257 1.067587 2.614926 2.7338762 10.283184 -7.1920695 -0.5507959 6.7372837 -0.95049626 -3.6883295 -1.0296696 -0.8244643 15.375794 -2.2331524 3.0529413 4.4209695 1.6983988 4.4273877 -6.5665298 7.057999 1.9371145 -5.167224 11.928176 -2.8637977 -5.897678 16.010336 -5.689732 1.664224 4.5754757 7.2689114 5.7227798 -15.4995365 10.324542 0.74013805 -21.531902 -3.7480612 -3.1778471 -4.9550962 -15.106928 14.60535 11.120936 10.517717 -6.847647 0.26653084 -0.2606134 18.4632 1.6693544 -4.015227 -8.110139 -12.3945465 14.483155 -6.406928 3.1925046 0.6106569 8.054192 4.632534 -2.9415987 4.4192395 1.9635414 1.719955 -9.041265 -1.9337754 9.488427 -14.085968 -10.340891 -0.6028633 2.9058547 10.101207 -5.9092727 -5.903003 3.575348 6.6018796 -7.3907943 6.855501 -14.072384 -14.206934 5.5785494 -10.766875 -7.198726 10.215177 9.646907 18.210003 12.835108 -2.2183876 14.1471195 0.4548357 13.74962 -23.844048 15.133231 7.973071 -6.754278 13.075569 3.3842719 -1.3252082 -18.605965 7.2273693 14.043993 -2.0002236 0.34416813 -1.8542988 22.450834 19.308228 -3.1226847 0.72702414 0.7836387 7.364464 10.670787 -28.347551 -13.739704 10.517167 -8.759744 -6.5277586 -10.539833 -2.368589 -17.21794 8.789848 11.398909 -10.279938 -2.444837 12.396802 17.099216 -11.252829 -12.639055 12.013653 0.70394593 -7.082719 2.478944 4.311385 7.6731033 17.784744 -12.380529 -3.5433936 0.07409316 20.946447 -1.7082902 9.16631 -8.376132 0.14954169 9.877179 11.447688 -1.466434 0.8523339 1.892715 0.3543024 -17.054926 -3.7902892 0.6928801 -1.2870535 -18.510242 2.74481 -3.1644397 0.7125442 9.791903 13.012524 8.248121 -7.5371127 13.305555 9.717004 17.387455 -8.552429 10.478476 8.42796 10.306304 4.186405 1.9200808 6.830699 -3.7442832 -2.7960825 7.5756593 -11.078523 11.735861 -2.7413945 -0.769589 8.549832 6.630633 -6.4443836 8.588566 -3.182271 4.149411 -7.57427 2.450146 0.06281078 4.623267 6.015258 -10.632534 2.6207275 -9.705301 3.4838665 -3.576525 2.5229597 2.979895 9.1248045 2.4841516 9.630455 4.930178 -9.629869 1.5892981 -6.2613626 -2.2050993 -10.200495 -9.648202 -20.15762 -7.774492 2.1390324 -3.2160656 -4.705458 -5.213967 8.462991 -5.531861 4.865456 -7.650781 3.9828532 3.0612383 5.641507 -1.3135667 2.2452135 2.5899017 -1.7505054 10.915647 -1.0858381 -4.0860505 -6.3194213 -4.62891 -6.0058203 -13.368763 -3.0882862 -9.456761 7.574241 14.819991 3.4177248 8.211809 -3.3751707 -3.9994867 -6.236404 -0.026721599 9.740796 -6.163633 4.4813986 0.21072936 12.757582 4.805007 -3.7527204 -19.652973 14.497431 -4.8904533 1.8404698 2.654357 0.6308984 -6.5305243 2.7050905 11.271582 13.442736 6.14187 2.7183766 7.8419375 4.3683114 -7.4544997 -11.144214 1.4075949 3.6262362 4.486476 6.8344135	Lutein is a carotenol. It has a role as a food colouring and a plant metabolite. It derives from a hydride of a (6'R)-beta,epsilon-carotene.
53355694	2.6101341 4.8515325 -4.5854087 -3.4816177 -7.4631166 -5.9926653 -5.581033 -0.52591854 5.2127733 7.0599294 4.9724584 -3.3573337 -0.3980461 13.229622 3.4330058 -1.4818454 10.44857 -3.2898617 -12.850423 5.3969827 -0.92136836 -13.051413 -6.554369 -0.13002998 -5.3389497 -1.3033588 0.79720676 12.759532 0.6906326 -8.157564 2.1655 -2.7702985 -2.2968812 5.6185164 10.200744 0.8417551 -0.7854837 7.1698713 -3.331267 -0.7629446 -3.9025888 7.587859 9.417484 -7.2855763 -0.56142735 -5.197888 0.59689546 -1.2131944 -0.1458517 7.995202 9.41955 -6.7872243 5.666654 1.2479955 5.252347 4.495765 -3.8174543 2.2525632 -3.5409813 0.47621793 4.862528 -3.7916052 -3.9861739 10.0616 -6.007416 1.3531789 4.3439264 6.093809 1.2785013 -2.563706 -1.1560317 3.692599 -9.266524 -1.6807795 1.3576651 -4.653703 -7.7868433 8.405299 6.8067775 9.2282095 -4.8953896 -1.1133549 1.2649647 8.094475 1.7942202 -5.676619 4.052117 -5.1849537 12.356971 -5.1424065 -0.46846393 0.84216 -1.3898199 2.9909446 -4.0929337 3.9189022 3.8866014 4.2853174 -4.6306252 -4.1581917 4.07041 -11.423631 -9.129866 0.058709778 5.286473 2.6551492 -3.3730547 -10.416308 -3.6716447 4.96173 -5.1641164 2.371246 -1.0566255 -2.6092994 8.8188715 -4.813899 2.8241377 2.3066387 4.8674746 7.5145726 2.4456272 0.8441003 -1.3171756 -2.6380708 6.8096666 -14.05182 11.82231 3.766265 -2.5667963 8.756568 6.6049967 3.0688567 -12.700358 5.475554 12.85735 5.205129 3.611764 2.7216616 11.398788 12.306949 -4.955059 -1.6185737 -5.17584 1.6349082 6.618292 -10.087665 -4.948653 5.4707694 -6.8458 -1.1921644 -1.9919803 -2.0949397 -12.510007 3.5576527 4.257835 -2.7067733 7.0587 4.7334733 6.4362583 -5.8025694 -7.6813107 3.2603164 -4.600724 -3.2889912 -4.0482097 -1.3648984 10.489945 6.0220017 -11.734054 -2.324403 3.5359042 8.867462 3.270468 4.5824 -3.6856072 -4.8321137 2.7790468 10.296138 -1.5039234 0.44637227 -0.750522 4.2951674 -9.030656 -1.9796352 0.7171074 -4.0154886 -10.445338 5.5588903 1.4612129 1.9091336 7.1531143 5.1774354 2.6991205 -1.5911132 4.2224693 -1.9422159 6.9315524 -1.5980511 1.7809834 4.611032 0.24604593 -3.5463626 2.4116805 8.906789 2.0933385 2.6132574 5.1995873 -1.1644114 5.3914804 6.4995737 1.0376394 0.66875756 -2.4114807 -5.333189 0.4474228 3.2535005 -0.9478377 -0.21428272 1.6498721 -0.40482467 1.2320896 -3.1977637 -5.3446326 2.7646346 -4.0075674 -5.3392897 -1.9858906 2.0483024 1.3034977 2.7710118 4.074526 5.7094445 3.9850452 -5.1014442 1.3535568 2.6246285 2.7017617 -1.6265757 -4.9922204 -7.7841244 -4.1644373 1.2818166 -4.048112 1.9057453 -3.7567902 -3.9726267 0.86043423 3.798199 -3.8751898 -6.988514 1.6440972 3.3577166 -2.9833956 2.7116065 0.7571778 4.387975 2.8479693 -2.5736325 3.1271977 1.1798218 -6.054253 0.054689795 -5.8227935 -3.2557154 -6.8323436 -1.6105828 0.07096395 0.89390147 1.7832901 -1.9942266 0.9135749 -4.0421877 -2.1361954 8.441277 3.8713894 -4.5285053 -0.82684094 3.609099 0.68512285 -2.5440109 -11.254868 -2.3532438 -0.5608956 4.31572 1.1832923 -6.968551 -5.831786 -0.17367965 6.1376824 4.494815 1.8701651 -2.10229 12.9342575 -0.2696653 -3.3515284 -13.800689 3.0249574 -2.4329216 -0.45106733 6.826275	(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid and an acetate ester.
129011101	2.516166 7.1946764 1.2134085 -2.1137462 -3.1953804 -14.767463 -5.202766 -1.8148273 6.337067 5.7550826 6.965652 -8.3485565 -5.1861224 13.877307 5.064145 0.08822447 9.562906 -3.9028955 -16.505445 11.340845 -7.583593 -10.244802 -7.9913235 -6.294885 -8.961267 4.1771603 0.35244277 14.759563 0.99186945 -4.386064 2.7176042 0.86437535 3.7205393 8.966748 13.253609 0.14960408 -1.6594566 7.2245197 -0.4213187 -0.0040082633 -9.9293995 3.887675 4.998452 -2.6637182 2.4350824 -4.7231736 4.6354837 -2.9738944 -1.6158627 11.751646 8.163909 -5.1113772 7.4687634 0.55713385 8.101969 6.476535 -2.768674 6.314924 -4.0564747 0.22263491 2.441352 -6.4236407 -4.892186 8.323578 -3.7698267 -3.024355 2.719607 4.7562428 1.2550406 -4.8254614 -1.5313786 4.7067537 -5.354839 0.7506906 1.9632542 -8.5277 -12.259728 13.634362 5.853118 6.5211396 -5.0375123 -7.736596 -3.4793513 5.4611006 4.9328084 -7.043415 3.8493397 -2.710301 13.107434 -5.529447 1.5612806 -4.689883 -3.9721344 2.9931731 -1.258303 1.3447802 3.0238104 1.912311 -2.9875367 -3.1039886 4.901926 -10.976837 -12.975541 -0.25879183 9.438383 5.237662 -5.9015255 -8.692111 -2.4030764 6.927929 -8.423961 3.0474536 5.712611 -1.1567262 13.935021 -9.603241 -0.6193646 1.7832638 8.7727995 8.557162 8.108466 2.152554 -7.339574 -4.6470847 9.969674 -17.468147 14.44933 7.483406 -10.739374 8.221772 1.6468254 2.8232362 -13.832265 6.7748666 17.611347 7.4928994 6.9892154 0.0026348531 11.26841 11.872144 -8.856892 -0.72717655 1.767272 5.3757687 10.860511 -7.480323 -6.976064 8.260354 -7.946744 3.431693 3.9659462 -0.59404194 -10.664001 2.160164 2.2534554 3.3157973 12.97835 3.531516 10.47461 -7.468613 -14.193267 1.8200212 -8.072929 -3.2573438 -1.9979801 -5.393527 18.85959 5.749864 -6.888571 -2.6691704 1.6971407 5.3288736 6.198079 -1.0373677 -1.1807663 -1.7066212 3.5636973 10.821286 -3.588998 3.1602468 -2.9255898 4.636524 -11.526405 -1.9408448 5.4527764 -4.274253 -1.4671522 -3.1774418 1.9167106 2.7552922 8.527002 4.2183824 5.4519734 -0.4403976 -1.7884345 3.9273233 5.619096 -1.2208174 1.9289069 2.0708601 5.253979 -1.2036253 7.0993075 10.3583355 5.4159636 3.8310323 -0.64110535 1.1753242 1.524265 8.831316 -1.070236 0.2609414 -6.309658 -4.80191 2.723695 5.443635 -0.9559035 -1.8692029 0.4992415 -2.0272102 5.625195 -8.984172 -5.3394823 3.266808 -1.5638633 -10.080186 -1.8792487 -0.73094517 1.3370333 2.048758 0.40104187 4.523441 4.8297644 -0.5605111 -0.79794514 3.331814 5.495053 1.476639 -4.75529 -5.7393284 -5.11909 -6.156776 -5.9393177 1.4251187 -0.36323574 -0.9988012 2.8824806 1.7675898 -3.2430816 -4.592535 2.7508152 4.9720626 -1.3198966 5.5245457 1.0837283 9.0404825 4.6496496 -11.188027 -0.6652014 0.7808251 -8.091165 -2.0896015 -2.5729284 1.5081729 -7.6725507 -4.669738 1.1495105 0.07087099 6.8484335 1.7171912 -0.7022123 -2.1959782 -0.4668226 9.385429 14.973249 1.8838792 0.78866345 -2.6733947 0.1464589 -2.9709625 -9.056384 -8.108355 -2.2263014 2.138407 5.811629 -10.15502 -7.534633 -4.384473 12.828324 3.73642 2.71594 -3.0749989 17.022955 -1.9675027 0.9817066 -13.312497 -0.28694034 -5.9529963 5.596998 7.6048646	2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide).
91666452	1.6049507 6.5337653 0.6996464 -5.9925213 0.9648922 -7.670115 -0.4704838 6.5873003 -3.7543845 3.1510208 5.5125422 -10.477363 0.048588246 -0.073649675 -1.9900093 -3.6343887 -1.3023423 2.433038 -11.472991 3.227521 -7.7083635 -6.574511 -3.0759203 -11.213128 -4.3041215 6.9472594 0.94404024 8.035387 -5.2556143 -6.25185 0.050930828 -3.7426448 0.29070595 7.117133 7.035604 6.4222164 -4.0747824 12.297719 -3.173579 6.101537 -4.5373993 -5.2730246 -1.962085 -3.477296 -10.950869 0.65676236 -1.0054258 2.549502 -1.5181608 6.318543 7.568182 2.323752 4.9387126 6.5388966 6.036921 -5.1816745 2.5944524 -0.3761419 -1.3547294 -4.3713613 -0.7758993 -10.859726 4.453021 13.59858 3.1327043 1.2497079 0.755776 -0.7829707 3.4826648 -1.2980616 0.25177413 1.473479 -6.904538 5.6898365 -1.7211244 0.14027603 -3.056767 5.8741865 1.0953655 2.034789 -6.1058984 -3.787681 -0.2655402 5.332366 1.7342701 -2.7378767 5.156415 4.1037893 11.953586 -4.037388 0.79219127 3.504926 4.753393 -0.45393595 0.61108446 1.7367412 3.137005 -1.1308239 4.0883026 5.0874333 6.4647527 4.992332 -6.8469915 -3.3649583 -7.018918 2.5941026 -0.48358685 2.5417309 3.105561 9.332558 -5.934147 1.8543086 -7.4269423 -1.0384125 2.2807045 -1.7160507 -1.4363446 3.2020268 5.4760485 8.253966 9.948851 4.5053935 -10.835905 -0.4479907 2.4130642 -11.312896 8.177868 11.288738 -1.2999113 5.0159907 10.197279 -3.3241053 -5.942631 5.1545606 8.698885 -2.7491035 4.89017 2.299941 15.585048 -0.3412891 -5.6602693 1.2071486 0.1923664 6.126904 11.884455 -15.120923 -4.586145 10.307622 -7.0085216 2.9470108 3.808656 0.12605475 -10.212821 2.8908703 -3.035282 4.194104 8.87694 10.764075 14.0154915 -1.3389771 -9.885174 1.9601929 -7.3965673 -6.459807 5.391323 -1.1658337 9.824743 6.7094936 -5.3694167 5.474644 4.359176 9.739867 1.1382906 -0.35055524 -3.325028 -1.291209 15.314969 6.748173 -9.365585 -11.6122465 0.5251722 -0.3345164 -6.0268955 2.499256 8.63912 4.503632 -0.60997194 0.034458652 5.49857 7.135632 3.9284463 12.364569 -0.9117175 -2.5995426 -0.8159054 2.9812963 2.8212347 5.4616284 2.061136 -0.31635165 -7.3379107 -0.21270213 5.728996 5.023006 3.3096316 -5.383146 0.25384268 0.947807 2.1206536 3.4767535 -1.1562833 -0.49068323 2.500337 -6.7134514 0.9419853 -0.3507615 -7.5611672 -0.04161483 10.328732 -3.3545554 -4.41659 3.4885094 -4.4569683 6.468359 -15.266953 -0.24740717 -5.046446 2.7491484 -6.732531 6.052159 0.48233953 2.8314185 -5.926548 -2.9703498 1.0879725 -1.3156143 10.042975 -0.47655678 -5.294354 -0.42411095 -0.9389285 -1.8066822 2.2024667 -2.1539607 6.2159348 1.2158768 -0.120931685 -3.4647226 -3.43727 4.2189503 6.2961116 -0.25889248 -1.5002052 3.5271566 0.57602113 -1.7301133 5.1190395 -7.4544883 -5.5683618 -1.5209218 1.0985199 -5.78491 -0.1981785 -2.6734257 5.3243217 0.3867909 2.7199416 -6.285501 6.434415 -4.9358945 -2.915141 -1.9485363 1.8479745 -0.45121282 4.8435473 10.328156 -3.9338312 -6.032415 4.5576797 -2.8225088 -3.7753513 -1.62293 -2.8094242 -1.5547794 8.675707 0.6506058 0.86930186 -0.7545066 6.35235 3.1556263 8.040716 -0.79066795 7.1343555 -3.4117906 1.171455 -9.008953 1.8763674 0.5383273 5.977399 6.4114585	(9S,10R)-10-hydroxy-9-(phosphonooxy)octadecanoic acid is a carboxyalkyl phosphate that is octadecanoic acid carrying phosphonooxy and hydroxy substituents at positions 9 and 10 respectively. It is a carboxyalkyl phosphate and a hydroxy monocarboxylic acid. It derives from an octadecanoic acid. It is a conjugate acid of a (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoate.
3082729	0.11347555 3.7973807 -0.94167775 -0.75011677 -0.14131638 -4.167272 1.4360218 2.4122424 -0.61387664 1.4542949 2.7651787 -3.7260585 0.24081874 0.60187256 -0.51061714 -1.3018308 -0.5138226 -0.5873903 -6.3532724 4.4541245 -3.608692 -3.4484122 -4.119315 -2.3735313 -2.5107632 2.0913827 -0.069113135 1.8153807 -2.048308 -3.061458 -1.2925228 -0.16862948 1.8100977 3.7252736 2.9679043 2.064008 -1.1216004 2.7311285 1.3327608 1.776746 -2.0667398 0.4998718 -0.6587668 0.20850551 -4.8563423 1.0211433 1.674468 -0.44851416 -1.9769505 0.5490166 3.5078452 -0.1338177 0.4492067 2.150176 3.274479 -0.1536526 0.45511684 -0.09476942 -1.2249565 -2.2813263 -0.78274906 -3.261862 3.139633 5.6786284 -2.9657106 2.271461 0.6879721 1.2741098 -0.41722113 1.3051432 1.3464339 2.7068245 -4.0871243 0.45964897 -0.7649426 0.19078453 -2.6128776 1.0528733 -0.5850778 2.3203695 -2.3074422 -0.9808055 -0.29655093 1.5139589 0.29329705 -1.6007122 0.8663589 1.691877 2.2920036 -0.45196822 -1.2458745 -0.14522375 0.5718881 1.5276897 -1.3982244 0.28636932 2.6072996 -1.9190507 -0.10657242 0.61428005 2.6874084 2.5483003 -2.1380439 -1.019777 -1.1274647 -1.5441574 0.10405013 1.032075 0.06614708 2.49507 -1.9515964 -1.9719541 -2.0349915 0.17953539 -0.13918518 -0.16784856 0.06443612 0.26274925 1.9332726 2.2053983 0.524068 0.6488567 -5.364875 -0.22680801 0.6498011 -2.031351 4.777382 3.2512238 -1.1104738 1.1507287 3.616557 1.2008307 -2.6321394 2.7778754 4.4671426 -0.6917365 1.1439549 0.40621483 5.2326937 1.2461945 0.3046692 1.1467164 0.59900975 2.8673515 6.1148515 -4.2681704 -2.3209915 4.859044 -2.7034209 1.7062956 2.9967577 -0.21114032 -4.2618637 0.65796447 -0.67844796 2.2692344 3.4006793 3.606858 2.4909363 -1.8941896 -2.7332845 0.78018266 -3.075199 -1.143775 0.57298046 -4.063352 6.6560855 2.348302 -1.8978388 -0.4028024 -0.166175 1.9843823 2.1796608 -0.57247394 -0.44380644 -0.89363986 7.3827977 1.9120891 -0.95631206 -2.2504516 0.6982753 -1.3610332 -3.204687 -0.37634692 3.0777373 2.6864886 -0.96206284 -1.4830313 1.9227248 0.17472047 3.5856106 3.8654091 2.165957 -3.2653081 -1.4289796 2.0432968 1.2003899 0.3988326 0.048610054 -1.7553716 -3.6020281 -2.1274483 2.4574819 2.0198128 1.0927839 0.32741266 0.9107307 -0.18654048 2.9869657 2.4069684 0.80905354 1.3979021 0.014921859 0.5586556 1.8679273 1.537304 -2.8622763 1.7502916 3.780132 0.7200241 -2.0018806 0.096915096 -1.3033922 2.7200024 -4.9713373 -1.1182594 -2.2334561 0.12609677 -2.325748 1.1224812 1.199726 3.7472715 -2.1928136 -0.65500325 -0.45119393 0.41618094 2.0984511 -0.8629244 -0.92553216 -1.3161763 1.0652812 -0.55485106 -0.17839506 -0.5134804 0.96910197 -2.0917554 -0.40282297 -1.9189004 -1.4740115 -0.081459366 2.5854695 1.0337722 0.05740547 1.2698249 -0.43878826 1.2066802 2.029146 -3.8869333 -0.11095992 0.6687876 0.05672135 -2.260923 -1.2307314 -0.65948915 2.2499073 -0.6629823 4.4029303 -0.35978794 3.0234766 -1.5545814 -1.102387 1.0305009 2.8136804 0.14023875 3.968655 0.9541141 -0.47853273 -1.9079478 -0.5303006 -1.5774071 -0.5915004 -2.3683465 -1.4270953 0.7456429 3.054128 -1.9472009 1.1717817 0.3330866 1.7690705 -0.06742635 4.2873583 -2.427295 1.9274838 -2.1018527 0.21829006 -2.3745031 -0.52864903 1.7133013 2.9104762 1.2113079	S-phospho-L-cysteine is a phosphoamino acid consisting of L-cysteine carrying an S-phospho substituent. It is a phosphoamino acid, an organic thiophosphate and a S-substituted L-cysteine.
86289374	-2.4914384 12.645165 4.7129173 -5.1491437 -3.471453 -34.87671 -3.685769 4.221293 14.308949 5.2173576 6.75008 -13.856007 -12.081931 16.31103 9.881891 -6.332931 7.834876 -8.921086 -34.65417 17.198954 -14.419718 -21.52339 -11.864136 -14.14533 -9.205155 4.7816005 1.2124368 12.238252 -1.4566696 -7.977017 -1.8478489 -2.9061909 9.734058 14.518793 20.377981 4.928003 -3.3959684 12.345811 5.913553 3.3950305 -15.391267 5.1601667 -4.4205084 -6.072484 1.6776063 0.013778031 7.4858427 0.5720392 -2.811119 26.68472 17.339405 -4.4108996 13.474668 6.7518654 18.119408 3.6814506 -9.83106 2.899227 -8.881898 0.3143167 2.1498928 -9.40317 -5.18893 3.499535 -7.910953 1.8787203 6.6952863 8.306795 -1.8288398 -5.682039 6.361795 5.5939684 -12.468113 2.7769408 -5.8572326 -13.886144 -28.584393 21.273159 7.2648067 11.293892 -8.674672 -18.700085 -5.167545 2.804771 7.7437663 -4.318064 5.814105 5.4408536 13.53619 -7.392516 -3.6599 -8.397821 -5.36046 3.6525452 -2.010501 -5.3344903 11.868419 2.7630374 -4.546041 -4.704293 9.435312 -12.341468 -21.547226 -2.3851857 14.738822 5.4140124 -2.1041934 -7.047377 3.5746698 3.0435035 -12.777986 5.6168704 3.4253569 -2.348741 25.978035 -14.163182 -2.5302944 2.8325105 17.519882 15.132824 18.267988 -0.0044036806 -17.110943 -11.487375 13.8394375 -28.632536 23.48313 16.047565 -19.407078 8.238045 2.389702 4.1717024 -20.022217 16.359022 35.750465 14.5845585 6.9069185 -9.199042 20.80147 22.180967 -10.24086 -4.881096 2.3401027 11.704959 35.398968 -14.889943 -8.113362 16.91939 -15.33233 2.148161 19.306751 0.80342174 -22.581 0.9208961 -3.6517534 9.294273 26.296722 7.610017 17.908022 -13.513797 -24.528297 3.7334514 -9.179652 -4.403777 17.032843 -10.672691 41.99524 12.567883 -15.873828 -3.759416 8.356244 12.807064 14.968904 -4.86544 0.43201977 0.07427579 16.591919 14.222007 -4.097715 2.302911 -5.2056966 1.0847114 -23.50132 -4.4558964 2.4009588 -8.733157 -4.5518694 -4.584886 2.3871098 0.59720254 15.677334 5.859287 4.509161 11.103834 -10.572537 5.446165 7.800708 -0.1755485 -2.1589952 -2.4724941 -0.2562558 -9.554447 8.037658 21.1348 3.029748 0.46744996 -2.0356612 1.1262522 5.558174 13.370137 -2.5338042 2.9906158 -8.916431 -2.4850268 2.9172635 9.377857 -4.6876655 2.903549 3.300055 -8.533747 0.04365848 -13.6352 -9.0980835 6.680786 -10.09299 -13.628293 1.0431504 -1.9693813 6.7356176 -3.3965611 2.8454819 15.914216 6.1839705 -1.1184857 -5.6823015 -0.104139365 11.430029 -0.8588139 -11.221931 -6.613698 -1.3142744 -11.212298 -10.752798 -1.0848126 11.012713 -2.3349419 8.364777 -4.3126216 -6.6224475 -2.8248231 7.104645 9.738977 -4.010389 8.183161 2.9173944 12.149177 5.72845 -23.338846 -2.8321955 -3.3432918 -7.0409045 -10.488758 -0.32813683 6.093243 -9.096277 -3.17043 3.9324734 5.2375803 12.04642 4.07629 4.718349 -0.3639614 5.8709764 17.001501 27.572702 12.926747 6.6237698 -3.1106472 5.7557163 4.752939 -7.471641 -12.850445 -3.755907 4.4693785 16.349916 -14.209564 -3.7488222 -6.5152535 20.654472 5.9011927 9.069208 -4.612564 25.641214 -5.450719 6.879284 -20.522444 -1.8394706 -8.548332 13.603474 7.732918	Luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate(4-) is a carbohydrate acid derivative anion arising from deprotonation of the carboxy and 5-hydroxy groups of luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate; major microspecies at pH 7.3 (according to Marvin 6.2.0.). It is a carbohydrate acid derivative anion and a tricarboxylic acid anion. It is a conjugate base of a luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate.
5462259	-0.71728134 2.1357682 -0.9970695 -2.133698 -4.726091 -4.4533496 1.1172684 0.7179201 -1.6194437 0.22612461 1.0559481 -4.0283 0.8984817 -0.9203876 -1.0637294 -1.2799945 -0.03582932 -1.1664572 -4.8825245 2.400314 -3.453191 -3.4768488 -0.6061693 -4.1377325 -2.9209533 -0.28451106 1.1639049 2.884893 -1.468546 -3.7256527 -0.7763217 -1.9422069 0.4782868 4.5605016 2.620574 3.2431533 -0.63429075 1.8291633 0.50061 4.817783 -1.9119428 1.4601212 -0.48378676 -1.3880855 -3.847991 0.36471766 1.111846 1.0003791 -1.3362547 2.4432232 3.806362 1.1444217 -0.3243643 2.3219059 2.484952 1.7429129 1.2359157 0.19718811 0.10164542 -1.6885931 -0.60454106 -3.0863574 1.9133632 4.065357 -4.12624 2.65281 3.4952052 1.773405 1.1058826 0.39622006 1.3674662 5.1349506 -4.3202 -1.5474374 -1.7967906 -2.0756838 -3.7339952 0.66255844 0.60220146 4.1197433 -2.5685158 -1.7436986 -1.0595648 3.558009 2.253672 -3.7602208 -1.8976822 1.4276245 2.9620988 0.42102864 -1.101024 -1.4386169 -0.34836677 3.0525508 -1.2430131 2.8747067 1.261298 -0.8375927 -3.3214636 -0.7351072 1.7665572 -1.3117559 -2.2518094 -2.2154512 -0.30445027 -1.5850952 -3.4250355 0.34692416 -1.8055036 1.8407156 0.05557388 -3.030577 -3.1453662 -0.31802288 -0.11965344 -0.43146232 1.5066564 3.314921 0.92874825 2.7067847 -0.582668 0.3514791 -1.6713502 -0.8840966 -0.28380197 -2.0145736 5.1094728 4.6839943 -1.1652678 -0.08216733 3.6481426 0.21008576 -5.0051155 1.9190079 3.27857 0.38247836 -0.84421146 0.56687975 6.9830923 0.13571502 -1.737553 -0.055836227 -1.5650574 2.5557113 4.572372 -5.6622014 -2.4881997 1.5908544 -0.21592446 0.7129126 -0.6141451 -1.8844568 -4.2513776 1.5577891 1.9644865 -0.08655982 3.7443988 1.5703994 2.3581328 -1.6086954 -3.591539 0.80711067 0.119298 -2.5826986 -1.5286127 -3.3082452 5.889288 2.9220176 -2.7828007 -0.07519239 -1.1966951 3.129857 1.5088252 1.3470582 -0.72647667 -1.516547 4.399294 4.3023434 -3.1956592 -4.7835145 2.5785933 -1.8594464 -4.001074 1.9555217 1.857692 1.4162822 -3.2882473 1.6124197 1.1848773 1.7405584 3.6003973 3.316851 3.076641 -2.6755757 0.27389243 -0.75223935 3.53839 1.5922544 0.7417845 -0.8920305 -2.8922653 0.9194028 0.877214 3.3629813 -1.5887653 -0.7421737 2.7692275 0.14113748 2.6183603 2.0254533 1.8022304 -0.37318015 -0.1259926 -0.0033334047 3.5038347 0.92945063 -2.9258993 -0.34212446 3.3533773 0.9736918 -0.4988459 1.1021096 -2.9988232 1.7767584 -4.8682384 0.8512553 -1.5252291 2.938212 -2.6464806 2.4834437 1.4153918 3.3815496 -3.1913414 -1.0392256 1.7631323 0.18603666 0.8258202 -0.50624967 -2.0390828 -0.92022324 -0.7578279 1.5046753 -0.19184038 0.37675425 -0.008050587 -2.9695683 -0.8443499 -0.19290292 -3.177653 -1.246506 3.5675142 0.8097563 -0.9457056 1.9396665 -1.214715 -0.0030700974 1.7129531 -0.1577212 0.7315476 0.47340626 -0.251134 -2.6217194 -1.1260277 0.021153092 -0.8548632 1.1194347 2.2653294 -0.25174865 1.5767386 -2.6564562 -0.5826503 -0.39777368 0.6210608 2.7483377 3.0635283 -0.8090694 -0.8557393 -0.14544733 -1.4984567 -1.1340139 -3.3238845 0.6921129 0.9751285 0.7865748 2.069147 -1.0066305 -0.32430086 0.97467333 1.3875563 0.2845773 5.111039 -1.6442891 2.7418876 -4.08402 -1.7414728 -3.3681827 -0.9022883 -0.7719732 2.6146917 1.440672	(2S)-2-isopropyl-3-oxosuccinic acid is an oxo dicarboxylic acid that is 2-ketosuccinic acid (oxalacetic acid) in which the 3-pro-S hydrogen is substituted by an isopropyl group. It derives from a succinic acid. It is a conjugate acid of a (2S)-2-isopropyl-3-oxosuccinate(2-).
10283003	0.8139231 6.8963313 -3.1140378 -2.5160234 8.643456 -7.263691 -10.48984 3.0247 -9.036053 4.855719 9.905835 -8.622435 2.6586444 17.602669 6.7522583 -6.002339 1.4958013 2.664947 -12.14835 4.4420424 -2.4724367 -2.2322814 -1.889011 -5.4071355 -0.92268574 2.815896 -3.8303194 9.635115 -2.3895786 -11.341598 -3.19803 -4.3556814 2.534946 0.5920825 1.7244809 5.7751393 3.0045807 7.7645564 -0.74177045 0.7222921 -4.010137 -1.3211712 3.4283235 -2.4961908 -7.108224 1.894154 10.868425 -6.492322 1.4030797 -6.6070476 6.999061 -2.2246833 7.5887513 0.39086607 -3.2763276 -3.778574 -5.1408153 -5.352526 -5.883596 -3.7047558 2.0562954 -1.0169576 -1.1823977 3.2951744 -0.83943725 4.83335 -4.960641 -1.7254448 -4.409441 -2.168158 0.56944644 1.9161302 -2.3957415 -0.27868134 -0.38284966 -0.43744782 -8.791919 7.8227963 8.430753 10.044895 7.257179 -2.4358492 1.0123448 4.675502 -4.6177983 1.2196169 3.1927476 -3.7504804 10.051557 -1.9439259 -4.985484 -7.624843 4.7685885 -1.9858384 -1.5549302 5.0715256 -0.8638177 2.1790915 -7.949785 3.6739163 -2.2795768 -5.576245 -3.394259 0.4234448 -3.3293862 3.9133263 2.7609067 -7.0639267 5.939665 6.6263475 -4.4668093 -2.9150412 -11.985593 -8.874984 8.533376 2.7201605 3.536915 3.407082 -0.11785054 10.386146 8.05068 -5.4093637 -4.5166135 3.7164054 11.1585 -19.809965 10.001753 9.547869 2.7836795 6.285405 6.3865676 -5.793184 -9.232434 0.8032014 8.586434 6.2604356 -1.349773 -8.60545 2.8362703 5.426701 -5.0809493 6.2676954 7.152654 3.0208488 15.742056 -6.171218 -2.779681 5.382771 -8.398449 1.0019994 13.165782 -9.983303 -18.398914 2.4613156 -5.684354 -0.8730267 -1.7415991 2.1891465 8.282465 -9.008354 2.3806565 5.1864643 -8.510221 -4.9140387 7.995162 -1.4390119 10.114309 8.838071 0.5299093 -0.42052966 3.3665557 3.9017117 7.911439 3.109888 6.110613 -1.7226148 10.68937 -1.8238823 -10.402358 -0.73987234 9.947126 0.91313815 -7.689588 -13.043153 6.944384 -1.5251688 -16.275995 6.01079 -5.4064813 -0.2923026 18.714066 2.162654 -1.5759144 -3.8199463 -3.4317393 -2.103878 2.0909534 1.1205078 0.8370353 1.182466 6.027073 -12.626869 1.0807259 -2.5886772 5.505748 2.7498074 1.711153 -8.95108 9.4222765 0.026165903 -1.9590056 9.995341 4.233599 3.079892 4.2593446 2.998753 -0.3230005 4.7858386 -0.44334328 -5.2607775 5.578182 -7.9300146 -7.376158 -8.669084 -9.515834 -2.4195328 3.2142859 -6.6076765 5.927309 -3.2128234 8.175946 10.531266 5.1858435 -3.6726851 -0.24722493 -2.5037265 -3.2514098 -0.43443662 -3.6603994 -1.6028708 -0.5025343 -10.254305 -5.678039 -0.5225383 -1.3567661 1.4248819 5.627444 1.6380911 -5.7081714 4.8315973 1.6909035 15.421528 7.9923086 -2.2456436 -3.5530534 -1.2994009 6.275918 -1.2949767 -4.6039543 -14.881146 3.0455575 -5.6684346 -9.960453 0.086862944 -3.2197156 -0.09909313 -0.9892833 1.480236 3.4360826 5.475154 0.21932818 -3.2929792 5.9977016 14.635233 8.576853 -2.5163407 3.1891341 10.014699 -1.6644869 -6.558237 -8.543229 -6.2615566 -7.821401 8.249331 3.5539052 0.19893289 8.249634 -0.88291675 3.4212291 0.7786385 5.0202255 6.831615 7.306152 -4.0317492 8.14254 -5.387237 -1.4355317 8.647016 4.179545 3.0318482	To-Pro-1 is a C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a To-Pro-1(2+).
56599866	6.367512 7.5672016 -1.0760725 -3.8853276 -8.685322 -7.328599 -4.1787233 -3.1230896 5.853916 9.151538 8.911947 -10.341855 -4.8042035 16.473866 3.341629 0.94624776 16.145771 -4.480588 -14.962585 6.4612646 -5.330172 -16.800436 -9.079617 -0.064926505 -11.188605 3.7562304 0.5507554 18.545033 -0.75048316 -8.501173 3.0351324 1.515332 -2.6909719 8.333453 16.21685 0.71282864 -3.404182 5.6410475 -8.179775 -0.7273113 -7.547518 4.170915 14.617349 -7.0133367 -3.9633148 -2.707932 1.5479052 0.5627229 -1.3323984 7.325174 7.9285564 -7.707713 5.8400826 0.95726043 3.2328997 10.866941 -0.57261145 10.004285 -2.3508987 -1.8602222 8.548551 -9.76172 -3.9932854 17.124454 -5.427056 -5.411133 5.006805 8.737529 -0.08385402 -5.9353123 -7.216218 2.8275976 -12.4298315 -2.625958 6.125206 -6.28961 -2.7481027 15.509262 6.084836 7.464279 -2.9265513 -2.783381 -2.1619203 9.888403 2.9711215 -6.396984 5.273744 -6.262726 15.411635 -5.770344 5.023041 -3.5630867 -4.819449 1.1706371 -1.701969 8.531441 1.7480831 7.1936407 -7.337939 -4.1131353 3.258446 -13.628057 -9.680927 1.9393866 9.278158 7.3669176 -8.112252 -8.7550125 -4.9315133 10.375054 -10.872852 5.322749 3.8530366 -3.6912725 11.999639 -8.007839 -0.7506254 -1.7292094 7.6724353 11.576024 5.186401 4.6072206 -7.177332 -2.6392853 11.165019 -15.5168495 13.034615 4.6582317 -6.212955 10.354086 2.9000342 1.622709 -13.817873 3.7390413 15.49166 5.9115734 5.9840484 4.120878 14.090546 12.14865 -9.682441 0.30438226 -0.40231502 4.669204 5.022708 -9.642055 -11.661024 7.115547 -5.6842117 -1.3604794 -4.0298834 -2.982377 -13.254918 4.6061525 5.4894924 -2.6821878 8.200563 6.9421787 9.960565 -7.0596094 -6.5028687 3.0835226 -7.198246 -4.504304 -13.465203 1.291014 16.166395 4.4412913 -9.415046 -5.7532234 2.8116512 10.547192 1.5891619 1.2030472 -5.0428233 -4.898734 1.0701118 11.388919 -3.6703436 3.1681514 -6.801383 4.777318 -11.1854925 -0.7918856 5.199039 -1.0099311 -6.0307117 3.445613 3.5073366 2.0393312 8.372039 8.053933 5.4173713 -7.7206283 6.515278 1.9639795 10.552273 -0.9002489 2.3936641 4.787725 4.4205084 2.4631674 6.8506584 12.34569 5.03407 5.3591094 7.4739075 -2.5536196 4.655099 6.7811713 2.694095 -0.62200236 -9.09788 -8.143395 2.0424092 3.2062912 1.590673 -1.3428125 2.0425632 2.2863016 4.2708373 -9.561183 -5.3428 2.079922 -1.8765967 -11.974374 -3.1561208 3.324717 2.4271033 6.300905 2.7328413 3.2863774 4.549028 -3.905884 1.8766415 2.0920713 5.718841 -0.59048045 -4.060859 -13.236929 -7.6393785 0.6616779 -7.338813 4.0360336 -4.5136704 -2.1049337 -2.4964561 6.2625036 -3.2592592 -8.003458 3.071319 1.6413217 -5.923488 1.8213171 1.9335165 9.46994 5.5981073 -4.938771 1.8431586 2.5728955 -10.371244 0.22122587 -6.6753125 2.9000022 -3.746287 -4.437672 5.1112604 -0.8392857 5.565952 -4.1178513 2.5396562 -2.2865906 -4.8055615 11.778336 10.127965 2.53835 -0.830204 2.3947945 -1.9533044 -6.545418 -13.179611 -4.0272484 -1.143855 2.238269 1.8283195 -8.604741 -14.257356 -0.14605542 14.187265 5.461153 5.1703453 -4.165268 20.193598 3.1078196 -7.262715 -19.240395 1.9571233 -3.8384178 4.0850987 8.44657	Rubiyunnanol C is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a tetrol, a cyclic terpene ketone and a pentacyclic triterpenoid.
15658379	-0.6615091 3.0196724 -1.8705082 -0.20656072 1.0502626 -2.0129743 -4.9304194 1.0388906 0.7388023 0.9768883 1.6471894 -3.4090862 0.31290185 2.4591272 -0.42741045 -1.7185919 2.414075 0.23132148 -7.787844 2.0771317 -0.09602001 0.7200606 -3.2578878 -1.5380462 -1.8240749 -0.06349182 -1.8497006 1.8163494 0.15098393 -3.7927017 1.2998487 0.81725705 1.5226035 2.8922267 3.6757808 -0.5851818 0.50497687 1.0983663 2.9315016 -3.1953592 -1.1444409 0.021746702 -0.886523 -1.1238502 -3.331945 -0.22775471 1.5820289 -0.8997104 -0.045030974 -1.162858 2.989231 0.1896897 1.1930724 2.1494462 -1.628791 -0.09881287 0.09194766 -2.746109 -1.9992375 -3.5816152 -0.56108785 -0.86042476 1.1289321 1.5156771 -1.6887312 1.0543052 0.6246035 0.72465736 -1.9431797 3.751865 0.6397322 1.0268033 -2.988105 -1.2055191 -3.279735 1.1913832 -1.1209753 1.1519837 3.227618 4.0073123 0.09831305 -0.97787267 -0.08373928 4.899659 -1.2973768 -0.56768227 1.9386655 -0.036488026 2.7283397 -1.5527043 -2.4051194 -3.6934326 -0.40862346 -0.36670142 -0.4764324 0.38712656 0.9460372 -1.2615339 -1.313962 1.2768216 1.9097866 0.14485788 -0.9564862 1.1177168 0.31553304 0.1045917 3.2030962 0.75328314 -0.768875 2.198507 -0.97945595 -0.3246373 -0.94055545 -2.1145496 3.7775946 -0.6893215 0.8685231 1.1898348 2.7230031 2.4979906 1.8967171 -3.2585652 -3.0394223 0.97814417 1.9019608 -0.9942449 4.8964224 1.2961036 0.2045767 1.9563578 1.4183325 -0.92208457 -2.7793286 2.1556962 4.612 0.36096138 -0.21761003 -0.9550252 2.451704 2.468391 1.608192 -0.5000328 3.2298625 1.4709226 3.0055566 -1.6243913 -3.837296 4.4070396 -4.628378 -0.45641452 3.3659816 -1.0912042 -2.894455 0.80250114 -0.8817084 1.0541388 1.5568477 2.0002224 -0.14220756 -1.1299422 0.68877983 -1.5868998 -2.604114 0.34909165 0.9241239 -4.148021 6.3889136 2.25076 0.7412703 -1.8990583 -2.339868 -1.8407295 4.862309 -3.2100365 3.1643279 -1.6462904 1.1204201 -2.2609289 -0.51899385 0.33708337 0.80462664 -0.9012818 1.6209254 -2.8678148 2.867774 0.10360091 -2.0790768 0.1692949 0.8549218 -0.76593536 5.7335405 -1.2100807 -1.4188094 -1.3161536 -1.6275272 0.013363481 -1.2363789 -1.6597364 2.0459938 -1.1396786 2.712159 -2.2275646 1.1933634 -0.3841548 0.5941881 0.31555206 0.21284825 -2.731715 3.1653697 -0.20628153 0.15390632 4.731609 1.4364758 3.3520558 2.4093516 3.1148646 0.49618796 4.599819 0.12495237 0.50531036 2.0920181 -6.2287626 -1.6522108 -1.3631928 -2.6543207 0.5066425 0.22420934 -4.0846148 0.98389494 -0.4027073 -1.0532429 4.3051167 -0.8202728 0.56914866 -0.8898865 1.6613187 0.48281717 0.250688 1.0564779 -0.6503109 1.6098742 -4.095299 -1.8449097 0.29635784 -0.4654821 -0.70272803 1.9193263 -1.1856965 -1.7449266 0.42636135 1.7759981 1.7013742 4.6125345 0.9941765 -0.3928722 1.9055818 0.8242338 -4.777727 0.537275 -2.9185808 -1.5489416 -0.6037223 -2.13697 0.3343529 -0.020488018 -1.5679501 1.7261028 3.017789 0.65990156 0.4699036 0.6204059 1.146085 1.4949118 3.5249686 5.299923 -2.451164 2.1188784 2.0200415 -1.1862794 -0.5640176 -1.3055327 -3.5889776 -2.848035 0.71900576 1.0585349 -1.474345 -0.4120469 -0.9832548 -0.5003487 -1.3587976 2.1558034 0.66356367 2.3783512 -1.7633873 0.95481694 -3.1807752 0.038466096 2.9998343 0.16024812 0.5305038	1,5-diamino-1H-imidazole-4-carbonitrile is an aminoimidazole that is 1H-imidazole which is substituted by amino groups at positions 1 and 5, and by a cyano group at position 4. It is an aminoimidazole, a nitrile and a primary amino compound.
53262281	7.0429993 6.4431443 -1.6833642 -5.1124973 -0.12909357 0.4666567 -5.9635687 2.580393 -4.632796 2.8834002 7.1481586 -5.3685207 1.3636037 5.345629 0.54550767 -2.378451 5.7246547 0.294329 -4.249368 3.688142 -2.8551514 -0.72930545 -4.000346 -3.579572 -0.20660165 0.25039777 0.5658395 6.7093077 -2.640321 -5.307156 2.1595798 -0.12441149 0.35469258 4.899979 3.618662 1.5543836 1.4588438 4.2501674 -0.32119995 1.0944668 -3.2246976 0.3755821 5.321881 -3.3385413 -1.1570097 -0.2589403 5.0558887 -3.4332755 -0.5420375 2.8188984 5.4755206 -1.0885761 1.8636492 2.9283223 -0.044432104 0.47189745 1.058014 -0.959708 -3.6388867 0.27929762 2.296931 -2.3345125 0.043990023 4.179732 -0.714851 2.7967472 -1.7195071 1.1460414 -0.033606417 1.2140938 -0.13325574 1.226865 -3.8964164 -2.1998682 0.15566981 -1.7601572 -1.8927963 4.874621 6.193593 5.336913 -2.2913814 -2.4252372 -0.79751104 6.1862354 -0.118875116 -4.6239367 1.7503089 -2.31917 9.428187 -2.8104722 -0.1437445 -1.2411169 -2.2209141 3.178325 -1.0787416 5.364806 -0.13366379 0.6079398 -2.3704 1.4834422 0.19076766 -6.621027 -6.5774336 -0.2635908 1.3878393 1.4962053 -2.0001972 -5.199019 -0.18490332 4.3374906 -4.1139784 -0.39359856 -0.35677147 0.14503911 5.3019395 -3.905836 1.8811235 1.1677082 1.7279719 4.8383036 2.082647 0.2288618 -2.9649088 -1.4877069 6.2127995 -7.903211 7.7001534 2.106331 1.8656888 4.8968062 5.1989937 1.7412136 -8.624194 4.3193455 5.349678 1.2480775 2.9603584 0.6920531 4.5759554 5.8231945 -1.8591758 -0.9262885 -0.89816034 2.1228535 4.938283 -5.8541217 -3.312882 6.2765026 -4.5107536 2.5285692 0.75165457 -1.1420101 -7.310406 0.9093937 -1.1256874 -2.5028143 2.7102923 2.3189094 2.6128364 -3.9431043 -3.1548617 -0.68092626 -8.173109 -3.8013906 1.556097 -4.053137 6.8363247 5.745581 -2.586344 -0.61446565 -1.643459 1.4378617 3.506488 -0.16326523 -0.31610337 -2.081688 2.7426178 5.407319 -5.547124 -2.075398 4.2254205 2.625028 -3.057762 0.5505328 3.4649093 0.3587317 -3.900874 2.152747 -1.4936557 3.0118234 5.7007537 3.740038 0.66596746 -2.3926518 -4.492377 -1.7410591 1.1146917 -1.0209924 1.4054295 1.3484448 1.8959332 -5.6099186 2.1263814 4.207583 -0.17707552 2.0372715 1.1190195 0.80643535 1.8455993 7.0803685 -2.3580966 3.2351832 1.4596606 0.5094142 3.9362955 0.6567201 -2.7583222 -1.5324697 -0.17875457 -0.7490358 3.890546 -3.9085798 -5.1692367 -2.004912 -5.193046 -1.9132333 2.4200485 -3.291823 -0.31550258 -0.42534223 0.51974255 4.196026 1.0940793 -1.8371062 0.5866783 2.9169934 -0.13847731 2.07696 -0.011389272 -1.1992447 1.9915388 -4.5087366 -3.4965086 0.623557 -3.9090705 -2.7717078 4.0268936 2.1580827 -5.500482 2.0537796 2.385384 5.3780003 5.068924 0.045817032 -1.2701921 1.4855945 4.0349855 -4.13789 1.0561717 -5.844626 -1.5481175 1.0585852 -4.3922257 0.75531226 -4.37168 -0.9137965 -1.4897311 -1.6019074 4.0427947 3.667933 1.3737372 -1.944155 0.9766952 5.538905 6.6512985 -7.1168184 -0.14323273 2.2554743 -1.3262055 -2.015181 -7.341482 -5.9929996 -5.4019885 3.8193421 3.8602138 -4.164364 0.95213866 -1.970787 3.9809022 0.73537934 3.7981277 -0.012713872 7.9255743 -3.3790143 -0.4322546 -8.230475 -0.1424593 -0.3122244 -0.9193176 3.320586	(S)-ropivacaine hydrochloride hydrate is the monohydrate form of (S)-ropivacaine hydrochloride. It has a role as a local anaesthetic. It contains a (S)-ropivacaine hydrochloride (anhydrous).
71464522	-0.7739765 6.248367 -0.7548059 -10.65479 1.4988929 -13.121439 -4.173054 3.5744874 -7.5683613 4.78207 6.1969967 -12.819685 0.3783607 -4.8169217 -2.2477696 -5.5072665 -0.1959022 -4.018944 -12.894575 5.881109 -9.263176 -5.628855 -5.2821474 -10.369963 -4.2145615 4.256486 4.829401 6.6888084 -6.9208183 -10.889708 -0.36653724 -3.722717 -0.7447444 10.257068 5.8929367 4.324709 -6.851312 6.83274 1.5991694 12.250821 -3.8808239 -1.1877694 -3.332275 1.1530802 -13.85206 -2.1094542 -0.7133963 2.9765396 -5.0068517 8.783533 6.7553997 2.7638154 1.0265245 5.5922885 8.363948 -1.6484225 4.649334 2.342648 -1.8380188 -4.8601594 -0.24215831 -7.3627725 9.962165 7.8843074 -7.9076414 6.2134748 6.799349 5.252681 -2.763592 2.1525478 2.6619654 7.213614 -11.725851 0.52309865 -6.1481333 -1.3370423 -6.0895643 -2.278094 1.1759671 9.318262 -12.518771 -5.655856 -7.283157 10.392875 6.7500033 -5.641017 -0.09988193 6.998009 8.564286 0.9354716 -2.1199965 2.1695764 -2.9423594 6.7754126 -1.6245937 0.6477296 -0.10117015 -3.2047315 -3.6760836 5.3065934 4.4822946 5.172355 -5.071845 -4.344033 0.76937616 -5.1064825 -1.668972 2.1647387 -1.5583158 9.051805 -9.017759 -3.8269608 -8.831822 2.7159536 2.808556 -5.217145 3.087492 5.7227683 3.8465533 8.160925 4.1857753 -0.31433904 -6.126592 -0.7518024 4.0750504 -8.891606 14.079948 14.068874 -0.82589227 3.7656598 14.320834 0.65273386 -6.473302 11.591522 5.9052577 -4.863054 -4.5934367 -0.30673906 16.837662 -0.42380363 -2.4771647 -4.870785 4.364449 8.091514 14.212302 -12.336896 -3.748652 9.832017 -11.046365 0.1311446 3.3539212 -0.10162526 -3.7172687 3.7054398 -1.2910005 -0.31004235 7.92454 7.0251145 10.9944105 -4.635351 -13.407779 -0.0680649 -4.3139677 -8.744929 4.5909214 -7.924904 15.011012 5.894478 -6.067909 0.5221429 -4.4157157 7.3828387 2.206008 2.2177873 -0.19129355 -5.6911316 16.884197 12.843846 -14.502516 -18.562805 7.52872 -3.4935002 -6.260947 2.922606 8.57587 5.3508406 -3.555627 -1.3222601 7.765132 8.7733345 12.597361 9.858314 2.7370446 -5.7116632 -6.0481257 3.125384 4.158043 3.8612568 4.4243426 -2.8902538 -7.5230126 -7.6683297 2.7466903 7.70542 -1.5017861 -4.4046674 6.469913 5.1478972 7.073487 5.410897 -0.26702213 1.6103595 1.7663224 -3.2521474 3.9298344 6.0796437 -9.58747 0.6101329 6.867402 0.47508612 0.030046713 2.7989864 -5.3518534 5.3250127 -15.316686 2.522692 -4.584446 0.57131815 -10.086075 7.6037936 0.032571867 2.578091 -11.975675 -3.794524 2.8362863 5.2726626 7.6580844 -0.95578957 -0.60157734 0.7357397 5.9472175 1.7701344 0.9345611 -1.8810853 2.7671502 -5.1405272 1.4063659 -2.6962638 -4.0709143 5.2296205 10.440404 2.5555875 -2.1749046 6.9253173 -2.4754217 2.595731 9.856826 -7.7346344 2.2705264 -0.6398962 3.4383726 -8.273695 -3.5298386 -2.6338582 4.6271605 1.6274304 5.9695477 7.281098 9.842071 -4.570498 -5.2821884 -0.2945351 5.2610025 6.2318144 8.535873 -0.8619975 -0.9723361 0.3945168 -1.6936442 -2.1658225 -6.1424246 -2.5713253 -1.1308705 2.137847 10.27299 -0.5220835 1.8860863 1.6286029 3.7190366 -2.2227094 13.858582 -2.8753345 6.675746 -4.793501 -1.4665707 -9.695272 1.8032156 1.7480488 7.0292215 4.162866	Ala-Met-Ser-Arg is a tetrapeptide composed of L-alanine, L-methionine, L-serine, and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-methionine, a L-serine and a L-arginine.
16061072	3.507239 7.5574694 0.5305789 -5.6305466 -1.7684627 -5.305208 -4.8915663 2.8974476 -8.007043 5.6490693 8.268667 -6.354301 3.3621354 2.0584366 1.5249776 -4.1089754 3.6982214 4.6473417 -11.500063 3.0196362 -2.9683652 -3.663051 -0.25087392 -8.753406 -5.166604 5.2151384 3.5911818 9.694707 -4.9161663 -5.899478 -0.2059452 -4.0207715 -2.569393 5.2447834 10.429004 6.6213093 -1.134571 7.454926 -0.72940457 5.043057 0.22894837 -5.4987693 -0.6232549 -0.48272812 -7.7931275 2.4433916 -1.0422562 1.8929639 -2.116354 3.4003987 6.44324 4.771912 4.935507 5.197604 1.6447246 -4.2591233 -1.602814 0.85721385 1.3720644 -4.466754 0.290383 -8.059386 -0.1709401 9.26492 2.7754948 0.2586296 2.1936276 -0.15968558 3.8634193 -6.3607225 4.209709 -0.47541553 -4.613405 1.732012 -1.2129743 1.5565071 -3.6538737 6.181911 2.8493538 2.4244826 -3.9315772 0.20992476 1.7150146 8.32705 1.7316477 -1.5320771 -1.5362177 -0.42335877 9.424042 -5.569203 2.8421795 3.1774387 6.4462543 -1.4631414 -0.8480083 1.1489273 -0.78742427 0.4358497 0.5300962 3.4849827 4.344765 0.60055697 -5.42802 -1.8554052 -5.2994523 5.009 -1.9293768 2.150898 3.253309 5.702916 -4.4452596 0.99288464 -9.388508 -4.380775 -0.757316 0.23404685 -5.2276845 6.2192636 4.587266 8.604099 9.837245 0.9178794 0.43746963 1.4403762 6.39498 -13.8753 7.5993443 10.347469 -3.5079641 6.4504757 8.763943 -4.891828 -3.904148 1.9049265 6.799219 -4.709974 2.7552555 0.99521077 11.514111 1.984287 -2.9702182 0.8207332 2.2857032 5.1273828 8.071456 -13.182414 -4.0505157 7.328196 -6.644909 -0.9689946 -0.7308758 -2.5452511 -8.962198 3.426783 -1.1916622 0.2280633 1.1208756 8.582325 12.061975 -1.8127828 -9.189137 5.5927644 -1.0717338 -4.9675117 7.249477 0.7263924 3.8580627 8.388476 -2.6431332 4.6129723 0.014275227 8.2405405 -0.6459415 2.2719522 -2.3827546 1.9641082 11.29694 3.83061 -6.292535 -6.2658024 1.7730609 1.4686495 -6.5958734 -0.066944875 6.1531796 3.3920891 -4.4900556 -1.3881738 3.6416895 6.578741 2.8842645 9.978584 0.48619047 -2.84526 2.816762 4.618623 5.353293 3.3782065 5.4643736 1.6136374 -0.4400718 1.5372381 1.531018 0.39493895 2.1170835 -4.8857327 1.167685 -4.242817 3.629784 -1.8566332 -1.2634897 2.4925246 6.2870803 -7.3912888 3.7644289 -2.7507036 -1.5055039 -5.0036764 6.018199 -3.356112 -2.482514 7.0087986 -4.392235 4.238988 -13.453676 3.2166173 -6.4707723 0.71854836 -4.2421684 5.87185 2.8120131 1.6400101 -0.7572517 -4.0032077 2.687056 -1.4512177 6.662871 -2.6351814 -5.8988705 -5.7813663 -3.2630372 -2.1572363 1.823247 -3.5100436 1.3594433 4.1127467 -1.969454 -1.0397239 -4.317618 7.7622013 7.06253 1.2676876 -0.8282208 2.5886798 2.2510395 -4.864764 8.223285 -2.1458755 -7.590396 -4.6365843 3.6844466 -5.244462 -3.4538941 -3.7107015 1.8857911 2.542414 6.5807724 -3.6819978 6.9058824 -2.5910647 -4.150018 -2.400906 0.285676 1.8344971 -0.12722315 10.12893 -1.638484 0.999383 5.7196116 -4.3157 -6.7763233 4.69659 -2.1026251 1.6399356 6.780298 4.7070665 0.27779976 -1.4195069 6.9837513 6.2549644 5.601696 1.3562536 4.279272 -1.6125324 1.600946 -2.331487 2.000667 1.5134587 3.1819222 2.4618013	13(S)-HOTrE is the (13S)-stereoisomer of HOTrE. It has a role as a mouse metabolite. It is a conjugate acid of a 13(S)-HOTrE(1-).
6918296	2.0220757 8.292394 -5.279028 -0.5959509 -0.26527902 -6.2454443 -13.993041 -2.453032 -2.9218104 11.61369 11.1499815 -6.165667 -3.2682843 14.506859 -1.3941429 2.4602199 16.703835 -4.1479645 -15.505789 10.481753 -17.25167 -7.1398735 -1.8678447 -4.767603 -10.448346 0.9221141 2.4948554 14.510313 2.7770753 -5.313716 -3.476638 5.7302938 3.6697555 11.239927 5.0547037 2.1633842 9.837768 4.195321 -5.994488 -1.3827937 -7.713068 1.6028327 9.10049 -4.509971 -6.2110806 -6.574286 8.883176 -6.314181 -1.3961244 3.7024276 9.769786 2.9051795 10.450724 -2.5316372 -0.6049563 9.856976 1.993422 -1.5694469 -6.5343876 -2.1496487 11.69435 -2.6959302 -0.75180846 5.412762 -2.947634 0.037610732 6.4466753 5.777763 5.459929 -0.7022071 -7.7285147 7.9191217 -4.139503 0.27712175 0.4862638 -9.030901 -0.06548823 7.717572 13.109078 2.9898572 5.975733 -4.958873 -1.8330904 5.826691 6.796782 -11.038752 6.0904016 -2.1253567 17.118864 -2.9617648 -3.41465 -12.260658 -0.42433178 3.4513369 -1.4835259 6.852921 3.344102 -0.97890514 -9.076858 1.9683716 2.1550498 -9.173607 -5.0931535 -0.79641956 3.775528 7.6357956 -5.876946 -4.078664 -4.206801 12.929539 -13.915913 -1.1528981 4.7961755 -1.4550877 3.3579657 -9.2126875 -4.7303915 0.66382223 3.523092 7.1290073 7.6089153 -5.878885 -9.244949 -6.600433 8.736961 -13.739189 16.908522 9.538071 -2.3225048 13.74966 9.207777 -4.1333737 -17.927128 8.284183 12.925366 8.588778 4.8007293 -2.1296167 5.292051 8.065571 -4.464565 1.710752 6.1428437 12.531023 8.881419 -14.505228 -9.264346 9.696831 -9.973114 3.0011969 -0.4779308 -10.074753 -7.354425 6.9052415 0.6024452 -6.557882 9.548863 7.1086035 4.0109577 -6.278555 -3.235097 -0.061437115 -10.476924 -2.8630576 -10.913127 -6.0243 16.954235 0.564537 -8.520755 -7.93725 -5.655696 1.8896638 11.55642 -0.535005 8.741227 -11.788767 7.3936625 7.278574 -5.4988704 7.2164955 9.887834 8.062678 -6.610852 -3.7949219 13.223807 -0.42346376 -11.034823 3.2134361 6.3382845 5.8888636 19.339357 7.2559505 4.159608 -13.811262 0.07293118 -0.21965705 9.266494 -1.0940727 -2.298481 7.6646824 5.505195 -3.5760322 5.973436 7.2130637 1.626426 8.944586 -1.3901147 -3.7537441 6.217289 8.567666 -3.8586264 6.7698584 -1.8102244 0.10613321 11.601168 6.3414626 -4.872539 1.0405879 -10.319846 -1.1841451 11.716859 -12.7186 -10.441043 -8.817262 -3.8257248 -7.098838 0.9879029 -0.86188954 3.5735888 2.6726975 2.8094995 14.433529 7.06273 -5.259658 0.3096362 8.007713 -0.07919467 5.5936375 3.3610854 -8.678258 -1.6324854 -2.5524032 -5.8312726 10.111637 -6.2064266 -3.0402954 6.8253627 8.762745 -10.074289 -2.9548059 5.846063 11.694416 8.265066 1.8987095 -10.96995 8.615319 8.9030285 -9.981125 3.1184807 -3.0399084 -7.7849665 3.5603395 -8.861384 1.2295647 -12.220145 -8.478978 1.7626709 -2.5037515 6.3066254 1.4545203 2.6825702 -2.0753748 0.9836012 9.108847 21.205284 -9.416619 0.8330915 1.8319863 -2.671474 -8.552956 -18.135933 -5.880427 -9.30924 7.7116957 5.0445924 -7.214463 -12.279879 -8.509974 8.009917 6.1328964 5.9531245 1.6608799 17.193647 -3.0845838 1.1951293 -15.544424 3.27672 6.4156485 3.3173513 8.45797	Dutasteride is an aza-steroid that is inasteride in which the tert-butyl group is replaced by a 2,5-bis(trifluoromethyl)phenyl group. A synthetic 4-azasteroid, dutasteride is a selective inhibitor of both the type 1 and type 2 isoforms of steroid 5alpha-reductase, an intracellular enzyme that converts testosterone to 5alpha-dihydrotestosterone. Dutasteride is used for the treatment of symptomatic benign prostatic hyperplasia in men with an enlarged prostate gland. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and an antihyperplasia drug. It is an aza-steroid, a member of (trifluoromethyl)benzenes and a delta-lactam. It derives from a hydride of a 5alpha-androstane.
24762916	-2.0242763 4.895543 -2.1666646 -4.0511346 0.050133217 -13.153606 -5.4070506 1.7341661 0.1595291 2.212191 9.124232 -10.505621 0.7132311 14.838072 10.116553 2.758117 9.396789 0.79841757 -16.76506 7.5303555 -4.625184 -10.078885 0.24333686 -8.544345 1.2884978 1.8300824 0.5131595 14.853691 -2.1857915 -2.5897717 1.6894213 -4.546332 6.9973497 8.6791 3.5608933 3.2314124 -0.12735277 5.0815296 0.10468019 -3.9318397 -5.896521 2.332284 0.89760846 -9.447149 3.852291 -6.170954 10.058355 -5.3285093 3.8506348 13.141336 7.9430995 -2.1328368 6.739184 5.1418657 0.3485954 5.695498 -11.32159 -2.6360042 -4.1135373 -2.948366 -3.3978577 -4.8089356 -4.4457817 5.8637557 -0.28572634 -6.344301 3.735758 5.1594543 -1.2499201 4.617638 4.867592 -0.5744779 -1.0629362 1.3803706 -0.8224322 -8.759994 -12.609416 16.908176 12.4937725 8.925033 2.2037466 -7.327854 -1.1870563 0.53800374 3.6924794 -4.1779094 -1.661961 -6.0536838 15.941503 -6.083539 -0.69845986 -7.6005344 -0.4521693 0.7311202 1.6323707 3.9313335 2.9891503 2.336346 -5.838843 -2.2870092 3.5304055 -13.4086485 -13.743662 -2.742017 9.157493 3.5451944 -2.784987 -6.823189 3.839164 -0.5936231 -6.86193 -2.4744887 -3.0219626 -0.9049924 12.377061 -7.373368 1.0745871 -3.1632938 4.7959886 10.117554 7.5900307 1.0801399 -8.330398 -3.388921 13.311815 -14.2133255 9.831598 7.7963476 -8.368983 5.646943 2.5822883 1.2818812 -13.670588 1.3064443 17.194033 10.144448 -1.3231407 -3.3362713 7.7969337 12.621545 -5.961364 -3.0905275 -1.888652 6.269389 14.418739 -10.625207 -3.7165248 3.0025907 -11.598563 2.95189 10.754641 -2.6046648 -21.508507 4.349887 -5.1742992 4.5699224 12.46203 2.4599252 0.90858305 -12.035603 -8.802249 1.1932536 -1.9446777 -6.5535707 9.145858 -3.8471274 18.98788 8.336746 -6.6755295 -7.869926 -1.6307539 5.576451 9.64292 -2.91242 1.6442333 -1.3723654 5.786333 5.4723516 -5.1932826 6.916441 4.156649 -2.9139297 -15.467091 -5.5867486 5.835059 -4.793918 -7.336798 1.918285 0.80110985 4.5849166 5.667761 0.5569894 2.6649852 1.6514142 -10.197829 0.88977265 9.086952 -3.8445134 -1.1375427 -0.38681963 3.8291218 -11.297085 5.71472 7.3488617 0.09973976 -2.1923957 -2.2284591 -2.8158631 5.8895893 4.4848084 -1.3372066 7.07097 -0.38452756 -6.424215 4.5331564 2.5835838 -1.2791371 3.4392781 -0.11785594 -5.349531 6.3323503 -10.76481 -7.207724 0.7812158 -9.713705 -5.6979914 5.7493052 -3.4361598 0.87555754 -6.1142287 10.388372 10.069022 4.757418 -2.3503885 -4.985694 0.93742436 -1.3881458 2.1325133 -2.9006476 -6.9835987 0.5277325 -8.687173 -9.060773 1.2614341 3.0134904 -2.5689926 2.670479 -0.3351189 -2.777277 0.61760724 4.626402 11.880625 1.609303 3.3420997 -2.5460088 0.7027692 4.757009 -10.840463 -1.1840093 -6.7975698 -1.2500652 -9.008202 -6.0296154 3.39618 -11.161671 0.07451171 0.3082357 1.2732915 3.2309165 6.5265536 3.9953234 -5.735122 0.9217287 14.873147 11.896035 -2.8491006 5.5500083 6.636534 3.2394142 -0.9448649 -16.568546 -7.9654694 -7.2465997 8.417769 10.446998 -10.156594 2.19038 -2.2631476 13.478742 2.273913 0.97999597 -0.36059237 13.1662035 -2.0088294 2.8635187 -9.350294 6.086171 -7.1398807 4.997011 7.836823	Catiguanin B is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy groups at positions 3, 5, 9 and 10 and a 2-methoxy-2-oxoethyl group at position 12 (the 2R,3R,12S stereoisomer). It is isolated from the barks of Trichilia catigua and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is an extended flavonoid, an organic heterotetracyclic compound, a polyphenol, a methyl ester and a member of catechols.
23666110	-1.7384474 1.326977 0.90154165 -9.930237 -0.7199457 -9.539936 -1.8441491 4.8522215 -3.311155 -0.30631694 7.73213 -9.151097 0.19910502 7.9160986 4.458802 -3.475144 0.46341354 -0.0026193187 -12.442693 8.272531 -8.778709 -8.998228 -5.405781 -7.5217447 2.1990435 2.1364517 -0.2561668 4.944919 -1.6141121 -2.923369 1.6845034 -3.5655577 4.3659673 1.0177296 -0.09827819 4.04534 0.8659614 2.5312827 1.267676 3.4561372 -5.1664095 -2.9981968 -2.8206632 -5.462261 3.6867957 0.78822035 7.766397 -4.306302 -3.0772982 7.0365868 9.607499 2.4670231 2.5718129 7.7916203 0.46446872 2.578585 -1.0138606 -1.78177 -4.7597055 -1.1674297 -1.6675242 -2.7755637 -0.8042558 0.62329453 -2.390411 4.326578 2.8785372 -1.00313 -2.8675892 6.308877 4.28542 -0.7897777 -6.307554 -1.9412168 -8.416631 -3.776651 -3.262323 4.0840106 7.5726905 7.242846 -3.252971 -3.0083976 -1.820765 -2.4533238 4.2524285 -2.2611184 1.7056642 2.5214832 7.555991 1.6808425 -3.1300104 -4.103472 -3.5839329 1.2551183 0.30769724 4.3361597 3.9304302 1.3570776 -6.684878 3.1740012 6.3939176 -4.8843603 -7.78279 -4.111974 -0.24965195 -1.763017 0.9201256 -1.9320257 1.6738918 0.11145973 -2.778639 -3.188646 -4.3327236 2.278981 5.412743 -3.141658 5.018208 0.24016209 3.1602035 5.599595 5.2421074 -3.668435 -7.2462444 -0.36373353 6.150385 -5.761279 5.2491446 6.6138496 -3.1621954 -2.2413356 8.177362 1.093166 -10.444369 3.8823078 10.890425 6.6764574 -1.8172606 -6.4845905 7.7304416 2.6729202 -3.8630702 -0.8311796 -1.5756063 4.189371 12.78748 -11.923359 0.0374894 3.1923668 -4.2210274 1.7189773 6.7556286 -2.8602364 -13.277208 0.7796713 -2.8763068 1.9489889 10.656996 1.1770947 -3.3737042 -3.7256804 -2.0612836 0.92144257 -3.4918041 -5.1497426 8.287273 -8.367009 12.389357 4.4963655 -1.0250996 -2.3630342 0.31380576 1.8435137 7.6237907 -4.6227856 2.0769987 -3.1853075 8.618694 0.26616755 -7.645007 -1.9435003 7.305586 -0.7184321 -6.773595 -1.9556222 4.1959243 -1.951795 -6.062729 7.4431252 0.81030154 1.6431319 6.583579 1.0338821 0.69515496 -1.5847996 -9.109957 -2.663659 0.14778122 -0.9679074 -0.6876626 -3.277764 -2.6102672 -11.642875 3.70163 2.021994 -3.0073657 -2.67965 -1.1982424 0.58212 3.7614374 3.3318086 -2.7975974 7.302093 1.6965749 6.806975 5.64995 0.097998634 -6.5404263 5.481613 0.36125964 -0.31700134 4.280676 -4.435395 -8.48509 2.5643032 -9.534021 -2.5370848 7.890852 -3.246714 0.9715633 -3.1680348 2.6587424 11.626202 -0.4607912 -4.2552247 0.02641116 -0.8810128 -0.96894884 0.25728318 -0.093335465 1.3577402 3.2376716 -4.575679 -4.272522 -1.8632536 6.067516 -1.6765047 2.9918566 0.44241235 -5.571696 2.9060278 0.1652598 9.602994 5.5928946 2.1071293 -9.3070135 -1.784211 4.245204 -9.836919 8.554148 -3.8714654 -2.1786206 -6.149635 2.4045248 1.2804198 -3.9590592 1.2073902 3.3137653 3.762674 4.95907 2.5030942 5.0535355 -1.3929961 2.2050774 10.777231 12.546361 -4.628288 4.290482 3.7811902 -0.5225636 -0.2762431 -8.349315 -7.4561434 -10.873516 5.198007 9.661431 -4.2295547 5.3733015 1.7567977 5.9283504 -0.60071844 7.671029 -1.1748592 7.188923 -5.259488 0.81402475 -5.920878 0.57974267 1.6802042 6.529682 4.01204	Liothyronine sodium is the sodium salt of liothyronine. Thought to be more active than levothyroxine and with a rapid (few hours) onset and short duration of action, liothyronine sodium is used in the treatment of hypothyroidism, particularly in cases of hypothyroid coma. It contains a 3,3',5-triiodo-L-thyroninate.
119058153	-1.9619367 7.4707875 -4.689953 -0.30650568 -0.53283024 -6.388047 -5.321502 2.6128917 -0.7642463 -0.4832871 1.4792564 -5.2163873 0.6331925 4.7294035 2.8618453 0.077713735 2.9452055 3.1711335 -6.229591 4.3240004 -3.425744 -2.257744 1.8977739 -6.8402143 -0.0054184943 -1.9810483 -0.7848106 3.127163 -2.9885774 -4.901305 -1.6165308 -2.8523262 4.3892517 6.0573773 0.061995074 6.8730965 2.6816642 2.4758096 -0.5891582 2.3368683 -1.5672424 3.767166 0.9922971 -5.5019183 -2.0964148 -1.138195 4.5320864 0.44356316 -1.7412748 1.9730053 6.1648726 -0.6731852 1.2696618 4.7206755 -2.252636 -2.9303792 -2.1622725 -4.8896713 -2.6677516 -0.3947603 -0.11048323 -0.35472077 -1.0531158 2.0731926 -3.241795 1.9642526 -0.23227155 4.8449626 -1.6986654 0.9724957 1.4934503 3.2776964 -2.9982781 -2.3546383 -1.1690588 -3.0966907 -5.2277813 5.331971 8.282143 8.702098 3.6126802 -5.312713 1.4724787 3.7713122 -1.2470834 -2.0657978 -0.5077134 -0.8082824 4.069884 -1.3049617 -1.5470186 -3.418372 0.3176856 2.8219454 -0.37874585 2.8104236 1.6724006 -2.2380254 -6.9586062 -0.8895176 -3.001008 -3.9761527 -5.8585277 -2.4270122 5.1519523 -0.41735375 1.594564 -4.097536 0.01074177 1.6746337 0.42435813 -3.9780998 -4.550095 -1.9433293 5.9453654 -2.1183722 3.7881033 0.5388627 1.2176988 5.6361117 2.3370423 -1.9980625 -7.8612757 -3.3388712 7.576066 -4.128038 6.4955554 2.7527337 1.468001 2.370583 4.3197565 -0.3657406 -7.956462 1.9408503 7.0208626 3.1006126 -1.3453189 -5.1494412 2.9683273 7.547943 -1.3997799 -2.1460688 -1.3610315 2.7347667 8.931385 -4.3119564 -3.035538 3.6943116 -3.5935225 2.8067644 6.2484584 -3.1922789 -12.335078 1.3288354 -0.10228443 -1.561674 7.1319394 0.103367 0.7762444 -6.551864 -0.8106053 -1.1161113 -4.8960285 0.06503227 4.83311 -4.033244 9.170488 3.8309119 -5.8436193 -4.623497 -1.4273939 -1.3418103 7.0283504 -2.7209587 3.724805 -1.5705253 4.4977474 2.807238 -2.4845853 2.7772985 5.8651767 -3.811719 -5.1513696 -2.6522174 3.8588889 -3.0440402 -7.5991087 3.822023 0.50472826 -0.5272113 7.3565507 -0.1251343 -0.17025544 -1.9493797 -6.9043846 -1.4418786 5.366327 -1.5184623 -1.3383511 -1.4599738 -2.3601847 -7.584528 0.69532573 5.229612 -0.1897463 1.4483129 3.987321 -4.885531 6.443103 3.8686028 -0.61956674 8.269518 2.819888 -0.040841646 8.542984 -1.0454881 -2.89334 0.6188103 0.9300235 -3.7757928 2.855311 -6.4771214 -6.848057 -3.2353034 -8.742254 -1.2998254 3.964299 -1.0541763 1.9004271 -3.6788886 2.0966356 10.194217 0.29617465 -2.4745002 -1.178479 -0.12111965 -0.6261579 0.72946835 0.9837591 -0.76773894 1.5062693 -5.377647 -3.9933736 2.375821 -1.7067199 -6.391974 4.122247 1.9402237 -3.707057 2.812006 6.553741 5.169463 1.372212 -1.3537737 -4.211098 0.6278137 4.3335404 -5.323501 2.0369956 -6.542976 -0.94377434 -4.0724297 -6.9096856 1.1673131 -7.7465854 -1.8153067 0.959031 0.63364434 1.6135346 2.4743705 3.764866 0.0066007227 1.4489574 9.434254 6.775337 -3.8443954 3.1910226 4.929361 -1.2105598 -1.9808352 -7.0300083 -5.2450485 -2.8315468 5.7370996 4.3549986 -4.030714 1.971224 0.44443333 3.363703 -2.162158 2.3974514 -0.5734376 7.0906773 -2.8626227 1.984093 -3.812436 3.5908766 -1.9779131 1.8760448 5.3874545	5,10-dihydrophenazine-1,6-dicarboxylic acid is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 6 by carboxy groups. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a 5,10-dihydrophenazine-1,6-dicarboxylate.
25243959	-0.1853084 2.4790735 0.44588777 -2.026669 -1.1112967 -3.0173457 -1.94103 2.819696 -0.2223725 1.3582857 1.4409811 -2.812242 1.5655292 2.0883965 0.53216755 -2.2810972 0.15138623 0.8007834 -4.062314 1.5348341 -3.7504938 -2.277854 -2.837701 -3.3331 -1.9099433 1.3273156 0.37291354 2.5331674 -1.555585 -3.08939 -2.0553463 -1.8715675 1.6330903 1.865849 2.1814196 1.4191055 0.5913482 2.3759232 0.8413749 2.4501948 -1.1754255 -2.1465173 -0.24729587 -1.5246716 -2.2722683 0.6950424 1.5734891 -0.3444496 -0.9724089 0.33053994 2.9179842 -0.30125326 2.236017 3.5031629 1.0318898 -1.1498502 0.3766507 -3.2551346 -2.0170486 -0.6486729 -0.9989844 -0.9281189 -0.22013542 0.71088 -0.70498306 0.8393072 0.27564275 0.56309664 0.97733086 -0.42296842 1.134354 1.7211844 -2.5813813 -2.5048919 -2.493226 -0.609014 -2.5294533 0.9228372 1.5206946 3.2440274 0.17042671 -2.552404 0.6051256 1.462353 -0.45657554 0.6772642 1.148518 1.4582965 0.7528453 -0.978442 -1.8470588 1.0405587 0.07451229 -0.81312114 -1.3063544 1.456752 0.83358 -0.38570195 -1.8244139 -0.42119795 0.5384619 -1.4355335 -2.883905 -2.119552 -0.060647815 -1.0357323 2.0178885 -1.7190163 0.49587873 1.6335897 -0.4295338 -1.033881 -2.5905194 -0.84912026 2.4287157 -0.9443345 2.6145568 -0.764071 2.7972348 3.028176 3.5106585 -1.2838017 -4.0110464 -0.6691947 2.1676078 -2.9530656 3.6106439 2.209596 1.5679327 1.4503766 3.9091825 -1.4222064 -3.5460012 0.8428021 4.8947606 1.8211418 1.1152216 -2.6196592 6.10858 3.4926987 -0.6829463 -0.20631707 0.22145107 4.2169914 3.9411583 -4.008591 -0.8048797 2.4567046 -2.920382 1.2499574 1.9782902 0.9411548 -7.244475 -1.2979957 -0.5368602 -0.8765793 4.145727 1.5964919 2.1851666 -2.3464515 -2.5765684 2.4315667 -1.820174 -2.2720037 2.4700742 -5.1681385 2.6739357 1.6618559 -1.0902232 1.157587 -1.0243632 -0.0703165 2.1315463 -1.2207444 1.0973597 -1.2564106 1.6072559 1.083992 0.91762805 -1.5404017 3.3861966 -1.1958215 -1.4417723 -0.9906143 2.7974906 -2.0679622 -2.8002431 2.8481445 0.1305483 1.0879664 5.9227605 3.7825627 -0.90997297 -0.4282842 -3.6475997 0.40120202 0.9416705 -0.37785104 -0.002360411 -1.9931809 -0.54120564 -3.0298083 2.6432445 2.7581336 -1.3072618 0.35550225 1.2290413 -0.32201096 2.904832 2.5457656 -0.35265282 3.0073974 1.9494781 0.22590071 3.826027 -0.4545352 -1.6019058 0.69280064 0.6476758 0.64599735 1.0664545 -3.2488272 -2.6632493 0.9634056 -5.0814004 -0.82940936 2.2144709 -2.2693377 -0.4740554 -2.4216475 -1.3072585 1.7795601 -0.34206694 -1.7546387 1.3113335 -0.2797884 2.2346802 -0.6586374 2.0325623 0.7559676 2.2306726 -3.0280442 -2.905193 -0.8569875 2.0384095 -1.8616612 1.5591806 1.6607741 -0.64987016 0.41075128 3.3324175 1.2045519 0.31681576 0.9566103 -1.6050203 0.44061232 2.9680426 -4.3402896 -0.025940664 -3.121905 0.56058776 -2.4849594 -1.2439295 1.1920893 -2.1006489 1.347869 -0.043593064 0.066577956 1.9553783 -0.25065973 -0.99274755 1.5940541 3.2232602 4.5318823 3.4445853 -1.0060441 3.1082063 0.42816097 -1.6801261 -2.1544712 -1.6760432 -1.5489056 -2.457922 -0.3350926 3.2470005 -2.6882443 0.43371427 -0.38105074 2.0041785 -1.3585545 4.3497453 1.4305644 1.9722431 -1.7317312 0.5557376 -1.6680658 0.30548447 0.61446047 2.5798154 1.3556845	5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide is conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid. It has a role as a human metabolite. It is a conjugate base of a (S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid, a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate(1-) and a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid.
71296213	6.223583 10.207531 4.385201 -11.981261 3.054335 -9.983425 -5.287058 10.149669 -8.686382 6.2915506 12.392891 -12.044096 1.4695593 -3.9426656 -1.8459746 -7.654603 -2.0274644 8.174128 -16.139427 0.26110175 -11.211872 -8.093119 -1.9915996 -18.952631 -6.632304 11.951267 1.8329618 12.331771 -9.936694 -9.597339 1.2602191 -8.320752 -1.8811986 9.665802 12.477077 10.05875 -6.094327 20.480452 -4.3278923 10.55681 -4.737533 -13.746719 -1.5417867 -4.2887897 -15.554887 1.437589 -2.0149388 4.2455316 -2.5784433 8.250318 13.753795 5.507684 10.572203 8.974761 9.275652 -11.170658 2.7867432 -1.6122559 -1.3044508 -6.6347604 -1.15008 -16.903257 3.76135 18.86127 9.591559 1.6341357 0.7605628 -2.8405213 5.8502903 -4.2998943 -0.062675044 -1.5439425 -9.183476 7.842228 -3.970117 1.80495 -4.6535196 8.211509 2.2862003 2.7132506 -10.591922 -4.1882114 0.6756592 10.205577 2.4388573 -1.4091594 6.7830353 5.566781 19.04363 -8.239931 3.4933228 9.061047 8.442244 -2.9647012 -0.5070689 0.67360777 4.676215 -0.04610657 8.346523 11.400369 9.8956585 8.089509 -8.259432 -1.8166518 -13.30986 5.6852965 1.6475 2.0673525 6.7201405 14.6131 -10.041532 5.5406446 -12.733991 -2.57862 4.516545 -0.36654073 -4.7253475 5.0847926 10.488132 14.2505 19.92091 5.0940976 -13.099294 0.20450276 8.277543 -23.472544 13.224569 18.614552 1.6732616 11.117885 17.679293 -8.937856 -7.359098 7.588539 11.981315 -4.753549 8.64039 2.686284 21.463562 -0.4089296 -7.9061537 1.2257415 1.2968171 9.120288 18.02171 -23.926771 -6.331476 18.55832 -13.305724 1.7441214 5.666383 0.15408573 -12.357335 3.3846972 -7.4092717 5.317428 8.863354 17.336052 22.68121 -1.9333204 -15.449744 5.0702295 -9.959686 -11.9745655 12.725316 0.32145947 10.003509 12.945354 -9.72702 10.555761 6.6476803 16.280622 -1.5358031 -0.16477032 -4.9142017 -1.9261231 23.026396 9.523624 -15.245807 -20.803463 0.95200366 3.5120652 -8.525586 2.0552363 10.770542 6.7967963 -2.2092392 -0.18255349 8.983443 13.806375 4.0616865 20.957537 -3.7495751 -1.8812295 -1.8297155 2.2048216 2.9243262 9.411686 5.8590612 1.4246585 -11.079698 -2.4686654 6.574047 6.8090215 3.8189511 -9.519058 1.1039531 0.8000372 3.0714679 2.3721814 -5.969923 -1.9922156 7.546423 -13.199385 -0.6790527 -0.63667995 -9.180635 -2.2242541 14.761799 -4.720194 -6.1236477 8.35021 -7.8357344 7.538798 -26.540419 1.7669631 -7.9921966 -0.16940683 -10.605057 11.2507 -0.79517627 4.0292263 -8.188328 -6.7762346 2.528129 -1.2264128 17.351841 -1.0728445 -6.996363 0.32235688 -0.0046902527 -4.657297 5.6841044 -6.03492 8.482609 6.025753 2.2998345 -3.6855156 -5.1338534 12.28642 9.67279 -0.9564795 -0.4278843 3.629369 2.5670648 -5.2781477 9.751089 -11.093463 -10.400782 -6.784183 4.514102 -7.990576 -1.3135163 -7.2209044 9.827745 -0.6332947 1.932735 -8.771842 12.810005 -6.24748 -7.08004 -4.696936 3.2786555 1.4381998 3.6242087 17.8578 -4.9698358 -7.7657757 11.211438 -4.6528625 -5.717368 -1.7804044 -6.029768 -1.7105213 15.159065 5.4305124 2.3453956 -2.137158 10.009267 8.491714 14.596107 4.2205467 9.788447 -2.6405263 5.6696434 -10.126724 5.066943 1.7775705 7.1409373 7.932517	N-tetradecanoylsphingosine 1-phosphate(2-) is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as tetradecanoyl (myristoyl). It is a conjugate base of a N-tetradecanoylsphingosine 1-phosphate.
25245200	-0.36969352 0.8960705 0.7080586 -1.0209126 0.30933505 -1.2383549 -0.7797474 2.0540192 -1.4433241 2.4770184 2.6147442 -1.2389793 0.6256174 0.022219673 -0.2532989 -1.4265105 0.016219076 1.5674034 -2.3981957 -0.3287239 -1.6006392 -0.81375104 -1.832625 -1.9784871 -0.75503856 1.6394444 0.3771236 2.448905 -1.0197424 -1.1610845 -0.25790372 -2.1985629 -0.4507017 1.2760811 2.8531694 1.897002 -0.22615704 2.5106544 0.18345197 0.86373746 -0.06397426 -3.839199 -0.6255673 -0.40091065 -2.1256626 1.5757328 1.0614455 0.57028925 -1.095575 1.7471288 2.347199 -0.12019456 2.6820807 0.67547023 0.70846105 -1.5637817 -0.40326822 -0.60695 -0.5791495 -0.3445274 0.25318816 -1.0282528 0.4669956 1.9964191 0.103762746 0.8738167 -0.0219047 -0.2071734 1.8624182 -1.6640979 0.44871852 0.7184194 -0.8935646 0.6480019 -0.680059 0.51138854 -1.0543916 1.159195 0.47366774 1.600992 -1.837034 -1.025576 0.6511481 1.4779234 -0.204209 -0.62991756 1.4464898 0.71122587 1.4636791 0.008736841 0.43185762 2.094887 1.2566966 -0.43484616 -1.538572 -0.85039556 0.02882643 0.0060129836 0.8180605 -0.35145625 0.738812 1.2676722 -1.2941936 -0.91741776 -1.1370564 0.4482207 0.7062326 -0.6754867 1.7175689 0.7701051 -2.0343835 -0.6369133 -2.32277 0.26698118 0.81131536 0.07875621 -0.15426141 0.24243404 1.2807044 1.7251278 2.980257 0.6808139 -1.15336 -0.72931725 0.64912933 -4.1064305 2.2739816 2.0515642 -0.24380943 0.95095533 2.370813 -0.6450466 -0.68718725 0.5443004 0.6767347 -0.5109924 1.3336692 -0.09623097 3.505932 0.8733038 -0.9692571 0.15536758 1.0864259 2.238539 1.7172589 -2.0611103 0.089993834 2.6573179 -2.6300702 0.06656716 0.7774303 0.70206016 -2.8836992 -0.6518589 0.21364048 0.6363904 1.957263 1.2046123 3.224731 -0.20012045 -2.6114879 1.8313333 -0.7406872 -1.5319788 1.970592 -0.8305056 0.2656492 1.9000388 -2.1006038 1.7534137 1.1913939 2.2643287 -0.44886628 -0.58533883 -0.120237656 -0.77599853 2.7086778 0.4010548 -1.64848 -2.9740012 0.8616928 0.47299135 -0.62848055 -0.06778291 1.1852622 -0.008338496 -0.7077348 -0.084727794 1.4177616 1.1048124 1.2020738 3.7900825 -0.6148617 -0.015136555 -1.5617456 1.2645142 0.061098844 1.4528188 1.7023585 1.0954419 -2.4956293 -0.23876832 1.2731137 0.78460944 0.1315028 -0.53132945 0.13574874 0.72867864 0.6226032 0.7095311 -1.278503 0.6845308 1.0767369 -2.626949 -0.4783445 -1.7862732 -0.46560824 -0.5371593 1.841899 -1.2109201 -0.6565981 2.221661 -0.9270913 1.4441223 -2.4245572 0.40268543 -1.3432938 -0.40244445 -1.8788917 1.2908244 -0.8554586 0.22001655 -0.67734736 -0.14713977 0.91507894 -0.32926828 2.2424934 -1.0654535 -0.37490028 0.39508492 -0.19352514 0.2975689 0.6465132 -0.93206674 0.44163868 0.20108718 -1.3241798 0.76537794 -1.6930116 2.823839 1.5101241 -0.12308663 0.5543894 1.4060986 0.92967653 -1.4519368 1.4396554 -3.1981375 0.026663244 -0.014686197 0.8159839 -0.84483683 -0.31980413 -1.5446198 0.66065294 0.432433 1.250795 -0.4046248 2.6070595 0.5195976 -1.6166644 -0.061265245 -0.04683453 -0.009674814 0.90519387 1.0892359 0.52755225 -0.41479594 0.6641764 -0.8305886 -1.4109585 -0.35521954 -2.2036557 -0.53403103 2.7991486 -0.067375295 -0.27822086 -0.31439573 2.1702929 2.0204723 1.394603 0.092798226 0.96375084 -0.625191 0.21075974 -0.8187642 0.16853008 -0.19779068 1.1058578 0.29941103	4-ammoniobutanal is an ammonium ion that is the conjugate acid of 4-aminobutanal; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 4-aminobutanal.
2724055	-1.517993 3.923885 -3.2148228 -1.1918217 3.040011 -6.608886 -7.311304 2.5521557 -3.2023406 3.3625603 4.4740944 -7.4968734 1.4521005 6.103048 4.8051004 -1.6289842 2.113867 0.3370189 -9.0812 2.6511798 -3.997741 -1.8250889 0.4968127 -3.800817 1.8517458 0.70516956 -3.4122105 4.7567735 -2.3816931 -4.2296023 -0.84158325 -1.1777599 3.9015434 4.3010826 -0.19620743 2.7505205 0.20247552 2.0496752 2.094778 -1.0442722 -2.0268297 1.5074543 0.74111843 -3.6552715 -0.9948088 -1.0648403 7.10702 -3.9942656 -1.228091 2.9286823 4.1885724 -1.0731001 3.046412 1.864354 -2.1170073 0.07386047 -4.6353817 -4.443862 -4.2666073 -1.6328247 -0.859487 -0.14756401 0.05054798 -0.42541665 -2.172298 0.61461294 -0.42363608 1.93246 -2.7022605 3.6320105 2.239978 1.5685586 -2.072322 -0.49102664 -2.3718326 -0.51561785 -3.2524025 5.2662015 7.318227 6.996023 2.9848988 -3.2209363 0.1540781 0.29633647 -1.2985936 -0.41623405 0.07577648 -0.34700662 5.272115 -2.0932648 -2.1649854 -6.108062 -1.7135866 -0.15923971 0.8803578 1.0481914 1.0898683 -1.2706783 -5.707699 0.20918885 -2.3491635 -4.1558547 -3.6504653 -0.22940773 3.006084 -0.024052948 2.5557818 -4.1071362 2.8645427 0.3171128 -4.293301 -1.9724617 -2.6075933 -1.6943893 7.424385 -1.4912245 4.309632 -0.92758846 1.0126334 5.545109 2.3584013 -3.512199 -5.072576 -1.4855293 6.058884 -3.324432 4.817802 4.749141 -0.7464452 1.3542194 3.4920082 0.86675525 -4.628093 -0.1766297 5.8533483 2.0995839 -2.1617496 -3.4582355 0.3716087 3.877077 -1.6016958 -1.1620927 0.63796157 2.3566735 7.0852957 -2.341194 -1.5980973 1.9590673 -6.5742073 1.6050457 8.329639 -4.0007954 -9.820848 0.012477027 -3.9271302 1.1064748 3.7100909 -0.4584225 -0.71282315 -6.227887 2.1036613 -2.4129632 -3.4646366 -2.0472133 6.852751 -3.6070428 7.472936 3.4559631 -0.35429332 -3.395997 -0.96823573 -3.2216954 5.63639 -1.5267047 4.8400617 -2.188197 3.297758 -2.0530982 -2.4374096 0.753459 5.5489817 -1.1237426 -3.3291674 -5.101658 4.993211 0.4744386 -6.4838157 1.4476393 0.29554915 0.27815124 8.416048 -2.0225058 -1.1299102 0.21010862 -6.3475056 -1.532994 1.5278075 -1.7758331 -1.0931846 -3.6121962 1.550302 -8.773512 2.2832112 0.84076196 -0.17526723 1.658076 0.46409437 -3.1771612 6.6330953 2.8376088 -2.6224709 9.256304 2.035932 3.6110044 4.7402077 2.323494 -0.33499867 5.182609 -1.8703926 -2.8767629 2.8749576 -11.206605 -6.455841 -2.7060783 -6.134869 -0.08374314 5.4761214 -5.119561 2.6759763 -4.3527966 2.1797645 10.150773 1.7043804 -2.4415689 -2.1896408 1.6648147 -0.7397753 0.8515064 4.453786 -0.879304 1.8561759 -4.8549843 -2.1877117 1.4574329 -2.9220185 -2.5782347 3.829847 -0.1259493 -2.6072977 2.8884206 1.5234176 5.55756 4.6742225 1.0851362 -3.586528 1.3494583 2.3004136 -3.4758518 1.2341456 -7.070857 -0.034242865 -2.1988828 -4.2652254 5.237062 -4.824131 -0.6198335 -1.5755781 1.9636261 0.33963457 6.166184 1.3329375 0.07962908 1.4475505 6.486208 8.76491 -5.0003557 4.887404 5.2240505 0.7051258 -0.54270744 -4.1416316 -7.6275105 -2.2770648 6.414608 3.1246696 -4.1366906 4.0681744 -0.4304244 2.3738544 -2.2082705 2.0744839 0.2988212 3.9964085 -3.1139362 1.6901033 -3.131945 1.4254483 1.0932757 0.07431594 0.7856097	3,6-diaminoacridine(1+) is an acridinium ion resulting from the protonation of the endocyclic nitrogen of 3,6-diaminoacridine. It is a conjugate base of a 3,6-diaminoacridine(2+). It is a conjugate acid of a 3,6-diaminoacridine.
10676233	-1.7586982 10.900764 -1.386208 -4.9853773 0.871507 -23.080915 -7.188363 2.419426 4.12156 3.903169 10.802964 -13.782721 -2.648844 21.197468 13.4145775 0.4057781 13.543832 -0.7811128 -28.460587 12.294118 -6.8934107 -18.590508 -5.2720895 -11.964884 -1.6025941 2.1320825 0.6256456 18.662428 -1.8608913 -5.4584103 1.8344918 -4.059943 10.011272 12.187809 9.403597 3.1046484 0.450089 8.229887 0.15215737 -7.1929317 -9.6547785 4.9084134 3.328018 -11.605103 3.2789755 -7.0523086 12.336389 -4.614657 2.2836978 19.551065 13.328048 -2.5135753 10.828765 5.713008 2.6652794 7.635924 -15.362491 -0.74100816 -6.008984 -3.01178 -0.73770607 -6.895489 -6.326065 7.800747 -2.3783507 -5.258336 4.87561 6.1315107 -3.6388688 3.2462642 4.240278 0.27665204 -3.0059376 3.4234312 -0.74708796 -11.365323 -17.766613 24.085054 14.094006 11.424869 1.2913781 -10.465901 -0.85474193 0.4019703 2.9433045 -5.673503 3.1605046 -7.108247 20.194326 -8.509266 0.13233298 -11.683132 -3.788943 0.6714782 1.4310952 2.3485446 6.0045204 4.3615465 -10.286121 -2.7795496 5.3658853 -16.139595 -20.367674 -2.8354337 16.37663 7.648686 -2.724082 -7.1257954 4.6031566 0.6377859 -10.484618 -0.93263257 0.12090367 -3.0808868 21.79328 -12.842227 0.2912913 -3.2181518 9.916643 15.908814 10.54055 2.055301 -14.9035845 -5.5799713 18.809633 -22.48236 15.656906 12.299239 -13.225749 9.138476 1.9961421 3.6154575 -19.961504 6.0926676 29.426403 14.0117035 0.61444247 -7.054063 11.113326 18.941845 -8.5254755 -2.0214193 0.9761541 9.594077 25.717342 -13.878912 -7.716358 8.027966 -17.952135 3.3005652 17.406502 -4.0804534 -28.383732 6.677469 -5.99656 5.47185 18.153708 4.9036336 4.6085963 -16.216885 -11.146397 1.4274874 -4.896848 -7.365722 12.788774 -4.532848 33.43412 11.028963 -10.291528 -12.231216 -0.083044365 8.62732 15.583998 -6.5434375 0.37993664 -2.9218102 10.008061 6.082672 -7.4927855 10.230763 0.8961563 -1.9037757 -22.432047 -6.877335 7.0491896 -4.718059 -8.488993 0.7486234 0.9708878 2.3566658 10.533579 0.047212355 1.9294662 4.214948 -11.75427 1.4505558 10.999278 -4.329088 -1.4688672 -0.4900611 5.5921893 -16.015627 6.443991 12.410252 2.6936028 -1.9227707 -3.5046632 -5.120097 8.327576 7.396796 -1.1515226 9.961359 -3.7223437 -7.107899 4.6233535 5.776253 -2.307977 5.523725 0.09888828 -8.78444 6.7216697 -18.323631 -9.314243 1.1776941 -11.556308 -10.018242 5.7285995 -4.0542345 6.480045 -4.750641 10.499067 15.643214 9.979031 -1.9971528 -8.013242 -0.5835119 -0.38477832 2.84254 -7.1930504 -11.410308 -0.92524844 -13.077712 -13.053111 0.9032723 5.306336 -3.743791 4.1549764 -3.5550857 -5.789936 -0.32879248 5.4975367 16.255243 1.1588824 5.7048984 -2.8986213 4.734554 6.508512 -17.245459 -2.8478448 -8.475449 -6.3216863 -11.132142 -7.1466 5.7441716 -14.201182 -2.8127906 2.9081972 2.6836505 5.9224806 7.773885 7.2570386 -5.950025 -1.1901746 19.572756 22.878143 1.9546463 7.2824087 8.030043 4.260121 0.89280003 -19.313568 -14.277969 -9.174618 12.897758 13.675926 -14.527146 -1.041069 -3.7204654 20.66344 4.9356337 1.6488442 -2.2360036 23.2382 -1.4086124 4.697257 -16.673923 7.969675 -9.050528 8.2133 10.5783	Diinsinin is a biflavonoid isolated from the rhizome of Sarcophyte piriei and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a beta-D-glucoside, a biflavonoid, a monosaccharide derivative and a hydroxyflavonoid.
6857538	-0.7966759 2.9418123 -1.154522 -2.640514 0.69407475 -6.106575 0.722841 2.059211 -2.7076359 0.8909629 2.4278054 -5.639358 1.1472902 -1.0190959 -1.1867893 -2.5289576 -2.0225365 -0.51690257 -7.435534 4.818363 -4.208211 -3.7593007 -3.9103932 -5.4141526 -0.98087436 3.3662636 0.8907345 1.9881696 -3.529315 -4.221071 -1.4495645 -1.5164506 1.822941 5.5501604 2.4813406 3.3045814 -3.6836677 4.0892954 2.3243544 4.9283986 -1.1089872 -0.96371937 0.0818883 2.236455 -6.131014 0.4930343 0.2542458 0.7830161 -3.4149525 3.3930194 3.3860106 1.3860478 0.12711228 3.1739693 2.9867175 0.20658185 1.4010657 0.66802514 0.28102952 -2.6449156 -2.6584451 -5.212107 3.620411 6.946138 -5.1293335 3.121763 1.8296723 2.5920968 -2.5914643 1.9388134 2.8757608 3.4766293 -3.3606112 -1.0215039 -3.0046308 -0.23768958 -2.6892135 0.28013545 -1.4654324 3.6690357 -5.436418 -0.5169834 -0.25933558 3.400791 2.6154294 -2.7292032 -1.9185201 3.0356464 1.7271829 0.40913892 -1.206533 1.2528646 -0.7234814 4.0498667 -1.7444079 -0.12478444 0.44483697 -2.0908737 -2.62661 1.5548279 2.4413521 3.1099613 -1.4990038 -1.1913824 -1.1546739 -1.4815781 -0.7151177 1.6716921 -1.6188152 1.5968634 -1.4084123 -2.962895 -4.0563617 0.2569871 -2.256485 -0.8683355 1.3026017 1.4329937 2.7067142 4.113234 -0.06123376 0.7472856 -4.2920613 -1.42231 1.3402857 -2.7673512 6.733335 3.7004182 -1.9430423 -0.7573535 5.655997 0.8362341 -1.7316983 3.7883272 4.477694 -0.94563615 -2.0448997 1.5708991 7.16915 0.87910163 -0.5647007 1.1389881 2.077849 4.4954815 8.344574 -4.9953012 -3.1338212 5.0431733 -2.9528158 1.7681383 1.9096518 -0.6042328 -3.2227318 1.6307333 -0.254878 1.9790587 3.058471 3.477539 2.4844508 -2.198724 -4.6895933 0.9970667 -1.1922727 -3.423467 0.39130676 -5.243394 7.713127 3.9390824 -1.0725695 -0.3388363 -2.3134632 1.2710967 1.4235799 -0.53108406 -0.30432734 -1.1424725 10.040946 2.5564177 -4.3970137 -5.959696 3.231619 -1.9216273 -4.5477567 -0.257631 4.622566 4.998354 -3.1825361 -2.7436864 4.2245064 2.1414344 4.9333177 4.2143803 2.0801275 -4.763435 -3.1382916 1.5934358 -0.20834571 1.4196029 2.957235 -3.2564611 -4.945088 -2.464418 1.1821979 1.8939126 -0.36987793 -0.8559226 2.2059674 -0.78727585 3.4048493 0.55563945 0.36302108 1.5548618 -0.09637577 0.3042828 3.1013203 2.4400787 -4.358707 -0.42408603 3.4642332 0.7744234 -1.9487312 3.1113591 -2.650632 3.7974727 -8.539659 0.2532953 -4.0654984 0.33110428 -4.214569 3.8871856 0.7648579 4.949339 -3.416588 -3.150546 1.1371117 1.9397731 3.437663 -0.55252945 -0.91608196 -1.8516216 1.6757175 -0.09601922 0.7171856 -1.2404499 -0.3453049 -2.82469 0.61229986 -3.4945695 -3.7038794 1.1349343 4.582662 2.2116716 -1.4727163 1.7876734 -2.0213943 0.6070533 5.245197 -5.269686 0.54711676 0.70630383 0.5225963 -4.421517 -1.3415129 -1.1612961 3.026473 0.06659495 7.3883104 1.7642317 5.858432 -1.6073073 -2.2315898 0.04917588 3.8424442 4.4886456 5.075492 0.4015449 -0.41788185 -0.50865024 -0.804638 -2.9915874 -3.6344354 -2.1030529 0.21906628 1.6593201 4.9811974 -0.6372273 1.1083915 1.2612834 4.290164 -0.16037327 8.699141 -1.6501677 2.9175763 -2.7364051 -0.46898633 -3.7786567 0.7158562 0.6043461 4.0420065 0.4517652	D-cystine is the D-enantiomer of cystine. It has a role as an EC 1.2.1.12 (aspartate-semialdehyde dehydrogenase) inhibitor. It is an enantiomer of a L-cystine. It is a tautomer of a D-cystine zwitterion.
93422	-0.61122406 5.9874067 -2.2992182 -3.1928024 3.1644542 -4.1197014 -9.5543585 3.3693764 -2.5041993 2.375133 6.5546837 -5.922248 0.36856925 8.01096 2.835469 -2.2198775 0.006542921 1.5359018 -8.437267 3.5033615 -5.469517 -0.2350353 -2.923077 -3.4195454 -1.7667574 0.95437634 -3.029683 4.461105 -0.9848479 -5.4633784 -0.35474995 -1.0421199 3.6447673 2.943007 1.4172152 2.335363 3.7597036 1.2837194 2.314324 -2.6665983 -2.410701 -0.31764677 1.7074549 -1.5408359 -2.4768012 -0.8087907 7.041128 -5.23181 -1.2169484 -0.6929141 5.1497746 -0.63392276 4.8575273 2.8136957 -0.19725265 1.0093751 -3.7939637 -3.978091 -5.1657352 0.095596075 0.6421672 -1.3263081 0.586225 1.5384476 -1.9040923 0.21469079 -1.3126571 -0.011564538 -1.6767282 2.3603556 -0.06397332 0.9082453 -1.360021 -1.6712736 -3.27362 1.5227621 -3.367107 4.4148283 5.5183372 5.389591 2.6794252 -2.6710298 2.9948301 0.40629813 -2.9706085 0.2522946 1.5374283 1.1140351 5.7989287 -2.698087 -3.5098288 -6.5752773 0.92758673 -0.5748569 -0.07647732 2.167576 -1.7043068 0.5294273 -4.522931 0.754881 -2.2884183 -2.8375945 -3.9384046 -1.5341285 1.6544033 0.09279923 1.5882031 -2.423907 0.3824603 4.593692 -1.8112849 -3.6376991 -3.7003498 -3.999189 5.919018 -1.6905017 3.58761 1.2489994 2.4532857 4.99247 3.9025247 -4.5294456 -5.740673 -0.4996755 5.787547 -4.2876997 7.2100286 3.6094868 2.3604147 2.1982124 2.158112 -0.20214254 -7.1464276 2.0650246 7.8926654 3.6658702 0.101229176 -4.1346893 3.2948272 4.4454136 0.37865257 0.9738071 2.2487817 2.4170396 6.146228 -5.0453534 -2.904717 4.2979393 -5.586546 0.61579806 7.4076595 -2.1363513 -8.657097 -0.4567725 -1.1531173 -0.67757165 3.1607215 0.50722796 0.59939945 -5.587496 1.8021009 -1.1828904 -6.5674047 -1.6138057 2.9326026 -5.8277946 10.372305 2.6914413 -1.0460483 -0.27383903 -0.3932482 -4.7695913 6.8594856 -1.9080187 4.6474614 -3.164562 1.6416807 -3.1272647 -1.3529999 1.7006071 4.5627317 -0.24803823 -2.144813 -3.9811935 5.4093986 -1.0497175 -6.65535 3.1887376 -2.3885865 -1.6049776 11.909372 -1.2063473 -2.3354454 -1.7393665 -3.2368991 -2.6094093 -0.14072482 -3.2780416 -0.19679922 -2.3426225 4.6619735 -7.390779 1.7881725 2.196443 0.15408503 3.66676 0.76415116 -3.070279 7.4093432 2.3380976 -1.5127147 6.797665 4.53578 5.8508863 4.3994355 2.9194224 -0.61965835 3.2128232 -2.8029022 -0.7951004 4.422989 -13.387395 -5.947828 -3.696457 -5.2532206 -0.22076552 4.874221 -6.780508 4.01476 -4.0183744 0.47054112 6.7274017 3.0713236 -1.2643476 -1.0211184 0.50938094 -0.60160196 1.793356 1.9593164 0.8336191 1.9225371 -7.775147 -5.4806814 0.86496574 -0.8411014 -0.6210222 5.7466793 1.4048475 -4.8284893 -0.23712108 2.787771 5.1623025 7.108192 -1.6491961 -3.189162 0.5208631 1.8558267 -3.2568462 -0.9321177 -6.7489676 -0.6268028 0.17962867 -4.7529373 4.922664 -5.144493 -1.0113709 -3.9004514 1.207672 0.7634486 4.60483 1.0995072 -0.35223994 3.0261805 6.6011167 9.880203 -5.43293 5.0653057 3.2295609 -2.865504 -0.5249301 -2.1896749 -6.2750263 -2.687972 5.5788045 2.6067364 -1.6046435 2.3330805 -3.270521 0.19258298 -1.6761757 2.2881742 3.0973816 3.390262 -4.248549 2.927072 -1.8224188 0.028674468 3.077752 0.10288317 0.20320874	Triazoxide is a member of the class of benzotriazines that is 1,2,4-benzotriazine 1-oxide which is substituted by chlorine at position 7 and by a 1H-imidazol-1-yl group at position 3. A fungicide, it is used as a seed treatment for control of seed-borne Pyrenophora graminea and Pyrenophora teres in barley. It has a role as an antifungal agrochemical. It is a member of benzotriazines, a N-oxide, an organochlorine compound, a member of imidazoles and an imidazole fungicide.
3034794	-0.21309853 9.412717 0.10532537 -1.6581216 -2.438873 -9.425226 -2.6277244 3.3290083 -1.2161839 2.2407975 6.2595725 -5.751918 -1.9654766 4.4805784 0.5106768 -0.25469556 0.64045215 -0.3749177 -12.381098 4.9394875 -6.826698 -6.1320505 -4.0097246 -3.413881 -5.6641088 2.6561682 1.4518383 4.5932026 -2.5010593 -5.5503497 0.576871 -2.3478312 -1.0133808 4.398811 6.96361 4.7451744 0.0141605735 4.026347 -3.4056504 0.9796572 -3.8389847 -0.5258349 -2.791316 -2.794284 -5.050521 2.1659722 1.9195724 1.6683847 -2.2635555 3.812409 6.158744 1.3675392 2.9792957 2.1018858 4.909189 0.06726402 0.8440743 2.647732 -3.3661294 -3.7849257 0.8696542 -6.004112 5.694573 6.746239 -1.6885945 0.6104799 3.372179 -0.05294332 0.363648 -0.13708773 1.9748617 5.3300366 -5.1426167 2.1308236 -2.1285644 1.2327876 -5.0471597 2.8667767 1.0944072 4.1672344 -2.9267807 -3.5599806 0.4159732 1.615196 0.3404092 -4.337276 4.747831 2.6161437 6.734628 -0.71894145 -1.3489666 -3.4039617 1.2574297 -0.109622 0.26715076 3.9177415 2.7426615 -0.1395435 -0.5680655 0.9017376 5.316194 1.9452165 -5.02489 -4.388577 -0.06504974 -3.8110032 -2.5574763 4.2569146 1.5627317 1.2406304 -3.7604125 -4.5296617 -3.8151062 -0.45667976 3.6341794 -1.2873707 -3.977203 1.7600069 3.349906 3.7339659 3.8600898 3.0022848 -8.337854 0.8280184 2.3295784 -4.0565414 6.2043424 7.7341413 -3.4440386 2.57199 3.666444 3.3324916 -4.850774 3.0408432 7.606223 -2.957867 1.3574749 -1.379964 8.535872 1.4856141 -1.3565346 -0.93468666 -0.13499278 4.483513 7.71971 -7.2876363 -0.79988384 5.3115263 -3.3851054 0.6433048 3.4316776 0.09203715 -8.877721 1.2305433 1.2727426 2.7517061 5.1992736 5.7988048 6.672174 -2.5767868 -4.322243 1.78544 -3.385248 -2.9271228 3.075218 -0.18916586 8.278339 -0.47958282 -1.9458776 1.3579904 1.0922539 7.5649896 2.6906931 -3.454 -3.5068135 0.4993694 9.247894 5.1591587 -0.9207981 -5.567877 -2.7364924 -0.9146037 -5.83028 1.2585393 3.5256903 0.6014163 1.5108705 -1.5524745 3.7465456 1.529918 3.0284 5.862235 2.5296144 -2.5823045 1.0558287 3.3811755 2.8423955 0.91103727 -2.0859213 -1.782467 -2.3808184 0.90659714 4.5117273 2.098609 5.1472726 1.522823 -1.757475 0.282826 4.012065 1.7414156 4.517364 -0.83323944 -0.43336785 0.8391602 -1.8071282 2.1126637 -0.93131155 2.2261465 5.97196 -2.3627176 -3.4081697 0.026200034 0.3333792 3.2412567 -4.1440544 -1.6046448 -3.5799284 1.9724034 -3.77205 3.8106582 -0.037962794 2.9879317 -1.4098041 1.1326776 2.3788986 -5.002661 2.7180936 -1.3863871 -4.372077 -3.7239397 -0.75257254 -0.4186404 1.7037643 -2.7482631 7.4246273 1.8145772 -4.2606826 -1.7859339 -0.13605599 2.7097385 3.5099962 1.8298141 1.1968255 4.6199584 0.44179788 -0.9414841 1.4354776 -3.662466 -1.7899898 3.1831324 1.9583406 -2.5101662 -0.41663495 -1.72053 1.4466828 0.38447666 4.345197 -0.5437952 3.9937048 -4.007892 1.8233333 -0.3453238 -3.057157 -3.573232 6.928256 7.9499917 -1.2740324 -4.953724 1.9771404 1.2752032 0.5743843 -0.4261342 -1.5606056 2.5185854 7.418914 -2.3411376 -1.6714817 0.31477886 4.870245 2.234523 2.2966003 -2.391561 5.924844 -6.6699905 -1.1762582 -3.706071 -4.872097 1.9286244 3.967852 2.615879	Aldehydo-D-galactose 6-phosphate is the ring-opened aldehydo-form of D-galactose 6-phosphate. It has a role as a metabolite. It derives from an aldehydo-D-galactose. It is a conjugate acid of an aldehydo-D-galactose 6-phosphate(2-).
91819954	1.8916905 7.8854566 -0.11699319 -0.8360183 3.2683306 -6.771999 -1.0843699 5.8030405 1.6940565 3.3363032 4.2051635 -4.0756245 -0.9587666 4.67543 1.3471236 -1.7896026 3.029327 0.6275814 -9.720166 5.457685 -4.807453 -5.9527607 -6.527499 -3.133294 -4.431062 1.4607608 -1.0790392 5.5621886 -3.0138917 -2.6822116 -0.8423585 1.2364285 2.5225453 2.7870462 4.7927413 2.3346398 1.9172208 4.687759 -1.3533361 -1.8353878 -3.0511637 2.235646 -1.3866919 -4.691491 -4.829558 -0.91620094 4.45981 -2.0862203 -0.5552628 1.9677509 5.8304524 -1.0204223 3.7329721 3.1672726 4.092611 -1.8681486 -1.3591694 -3.0341446 -4.656492 -3.9759016 -0.4975112 -3.7103193 3.6535096 6.2148633 -0.6433472 1.6101161 0.57464755 -0.0015606135 3.538162 2.0367382 0.4654916 2.9282548 -6.6232004 3.1974025 -0.67835546 0.35554183 -5.954878 6.0316343 1.9512186 3.1995971 -0.72524244 -2.722569 0.3286133 -0.8810502 -1.1732455 0.40896353 5.2681117 1.7793527 6.9181066 -3.0560865 -3.0315168 -1.5099667 1.838211 -0.74941766 -2.4970336 -0.023364536 5.4609137 -1.4393859 2.9861522 0.8127881 4.202919 1.2384415 -5.126862 -2.392749 0.25719815 -0.92193913 2.679431 -2.2441797 3.9337733 4.301376 -5.069048 -1.8851463 -3.5430205 0.06445104 5.9631367 -2.0248294 -0.07114479 -2.0502837 2.4660354 3.8861065 5.2729807 0.7147456 -10.232596 0.72110105 3.0316222 -6.684621 7.1171584 5.6784244 -0.6932735 5.22349 4.545014 1.6369345 -4.754944 5.7533593 9.183453 0.6314644 4.2610297 -0.49596196 7.1096888 5.194137 -0.7479239 -0.034825318 -1.2815592 3.8388875 8.2184 -8.066334 -0.93119705 8.254163 -8.7607355 2.7050931 7.6204047 0.87704265 -8.582935 -0.34862176 -2.4828267 3.9255283 7.968408 6.7543654 5.4532475 -4.58073 -3.612412 0.84461445 -7.110144 -2.5055335 3.7506416 -3.4849274 10.384996 1.68988 -3.5266705 -1.548606 3.0642042 3.8814611 5.822489 -2.424116 -1.369374 -3.236686 8.374562 2.1838107 0.16564375 0.091404215 -0.057162225 -1.1876934 -4.0856357 -2.4261513 4.640943 1.3323398 2.3122067 -0.70507133 0.5736725 -1.2544236 4.3809967 3.518726 2.273364 -1.5147398 -2.6016479 2.1089857 2.669862 -0.36124596 -3.572708 -1.6425003 -5.9035068 -5.2066245 4.568046 5.00664 2.1773934 1.7062272 -1.2907405 0.76630753 3.6995919 5.2525296 0.20413767 1.8211321 -0.13146822 -1.1704744 -0.25474054 1.5917813 -2.0815418 4.093679 4.359625 -0.67579985 -2.5997276 -4.5985584 -2.8634708 2.218858 -4.1140184 -3.230842 0.61767864 -0.79391265 -0.48270917 -2.267253 0.3299022 5.4319496 -0.64938766 -0.25562808 -3.1998172 -0.47994822 3.97642 -1.1560897 -0.87725216 -1.4618522 1.4346347 -0.6072702 -1.5375667 -0.8486636 5.1070437 -2.2533238 -0.5707215 -1.0348015 0.88266325 -0.29692867 2.1747355 2.0109003 1.3585566 0.032961093 -1.1307855 1.6822037 0.26314992 -7.470927 -0.86408484 -1.4953163 -0.57413346 -2.7588234 -0.9271854 0.78600436 1.417007 -1.8083498 1.2239503 -0.4710599 0.027430639 0.34297448 -0.7726263 2.6033483 3.159637 -3.2293656 8.505904 2.8380077 -0.66322243 -4.9086847 0.22884582 2.2808154 0.32472974 -5.3145094 -4.7514462 1.3838049 3.9413667 -5.8766537 2.7981076 -1.1924597 3.8458881 -1.2932472 2.0257015 -2.524817 3.5720046 -1.7427802 2.0819705 -3.5320027 -1.9501518 2.258979 1.5319936 4.9228706	[5-(aminomethyl)-3-furyl]methyl diphosphate is a member of the class of furans that is 2-furylmethylamine substituted at position 4 by a diphosphooxymethyl group. It has a role as a bacterial metabolite. It is a member of furans, an organic diphosphate and a primary amino compound. It is a conjugate acid of a [5-(ammoniomethyl)-3-furyl]methyl diphosphate(2-).
86289863	4.040129 8.035899 2.6797857 -8.773622 6.343811 -8.47747 -2.6555443 7.9955564 -5.4003205 4.421734 10.379956 -11.058659 1.436188 0.6002515 -1.3807366 -7.601379 -2.4908886 6.499419 -17.310616 1.803979 -8.349727 -8.216673 -1.7714249 -15.368277 -7.366905 10.3293085 -0.8354414 14.445949 -8.919052 -10.774291 -0.5908465 -7.0963807 -2.0790567 8.778259 10.739369 9.33237 -5.5227656 22.785679 -2.2341766 8.730616 -6.6583133 -9.249613 -3.448424 -5.9919925 -16.942583 1.3840078 1.2142805 1.852991 -0.9036401 5.9881015 12.798285 2.066866 9.636906 5.157358 10.089583 -10.4000025 1.817423 -2.5923097 -2.7539537 -7.0360746 -0.93694925 -14.97164 4.787638 16.657269 5.405111 2.4643567 1.6772755 -3.8272872 7.946256 -3.2718613 -0.03719923 1.9632618 -8.37216 9.087776 -2.2069776 2.201665 -7.5090194 8.067091 2.426027 5.6035953 -8.391798 -3.6992142 -1.0542238 7.0356174 1.6997895 -1.1865557 7.148215 7.6934047 18.447678 -6.479558 -0.4724018 7.502667 9.05893 -1.9325223 -2.9574718 0.83576363 7.209403 -2.0714068 8.671875 9.599741 8.875561 6.5882316 -5.913751 -2.3061683 -15.288075 4.6488004 2.4210339 -3.8275359 5.954268 16.720243 -9.780559 4.222581 -14.419939 -1.5218898 6.1111546 4.828038 -2.6210065 4.035769 7.179219 11.618982 17.342123 2.8648148 -13.212276 -0.5946877 5.771567 -26.9429 16.312923 18.525042 1.9723809 12.057741 15.627655 -9.856758 -7.9949117 7.861619 11.446283 0.37397426 6.8638434 4.1219206 22.32668 1.9538592 -9.555327 2.1846766 0.03292896 6.723509 19.390663 -21.712614 -4.22957 18.921864 -13.113273 2.5511827 7.27276 1.2965257 -13.969692 2.3052337 -7.6767826 7.839367 9.089064 17.567934 23.231966 -2.37455 -14.646111 5.2722473 -10.95974 -10.780927 12.451788 -2.4317532 10.331355 13.918666 -8.830875 11.457621 11.138271 15.114264 0.4391806 1.4100668 -3.3461285 -2.3182411 25.164764 7.5622272 -14.101371 -17.87098 2.513297 2.240065 -8.724379 -2.7411227 10.346029 6.6861315 -5.5639424 3.2576404 5.589539 10.513149 8.244409 20.69024 -2.1898704 -2.4544005 -1.9163989 0.20712143 1.8330103 9.69823 4.593252 1.9185073 -13.553465 -2.3205395 5.033698 6.391237 5.5202913 -6.29029 1.2285221 0.15073201 2.1167655 4.793162 -6.9813323 -2.736408 3.7300987 -11.493448 -1.9500496 0.9413538 -8.827397 1.331081 16.394974 -3.2458584 -4.591664 8.463952 -8.714542 6.061757 -24.202654 -1.0392716 -7.6610346 1.2859333 -6.110431 7.829408 3.8207803 6.1921787 -8.467003 -9.190875 3.6200633 1.5021591 17.843191 -0.39997852 -8.539227 0.79471034 0.679929 -1.4418046 4.678602 -5.8106756 7.0666814 1.6517408 2.7921176 -2.0973983 -3.6610358 8.719953 6.6620364 2.1161656 0.8216759 0.6621877 1.3835502 -1.9903018 7.7857537 -11.820581 -7.9603148 -6.804766 4.9745417 -8.755712 0.3632772 -7.9925194 13.144633 -0.8320962 1.1602867 -8.534128 9.588838 -6.332669 -7.86528 -2.0576785 7.50061 2.5410552 7.056238 16.97384 -5.337098 -10.596261 7.7816315 -5.221093 -3.511794 -4.19646 -6.1667886 -3.346636 12.362072 3.449977 4.720844 -3.745758 7.7764416 3.9805546 13.742235 4.2529964 10.077131 -3.787207 8.692365 -12.362568 1.085667 3.8085449 7.606834 9.576594	1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and glutaryl respectively. It derives from a glutaric acid. It is a conjugate acid of a 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine(1-).
72551561	1.8510633 3.599221 2.2043707 -7.0704875 1.2010177 -5.544186 -1.3493083 5.484604 -4.4973955 3.4358115 3.6288905 -8.175596 -1.0257508 -3.1929078 -2.1620502 -4.0648193 -2.4449735 3.7465913 -7.515783 0.4855539 -6.6393 -4.8636765 -1.1221378 -12.348631 -2.2247238 7.1040664 1.6820722 7.386352 -4.6806355 -5.02155 0.26449516 -5.4782047 -1.1557783 5.3539762 6.1466 5.130109 -4.7220654 12.8824835 -3.079611 7.5421915 -3.4771292 -7.7790155 -0.112722635 -0.6068939 -8.845578 0.6538167 -2.4734657 3.148643 -0.80839235 6.786981 6.065141 3.471067 5.197124 4.5605693 4.2642694 -6.04555 2.728968 -0.74529105 0.5479752 -2.903597 -1.2420402 -9.461094 1.9487035 9.638884 5.038736 0.041299433 0.14199078 -1.4698286 2.1378446 -2.1360283 0.4440769 -0.6834598 -4.0246143 5.13663 -3.3725312 -0.006757118 -0.5242711 4.963957 0.7371532 1.3041495 -6.7666607 -3.2387614 0.07464177 4.6299176 2.677115 -1.355945 3.2584248 4.07022 9.6759615 -3.5655634 1.2063407 5.687582 3.7577102 -1.0546424 0.22131747 -0.550983 0.3537319 -0.4720939 3.1392796 6.2124066 5.3256187 4.067531 -5.2227077 -2.2376008 -7.351215 3.9377847 0.45812005 2.7798843 3.2913496 7.5303454 -4.8484464 4.540648 -7.138584 -1.1771017 2.5259628 -2.0570219 -0.49931973 3.1245925 4.811147 8.48983 10.273875 3.4824708 -7.748805 -0.92239857 1.7435899 -10.8104 6.190085 9.60627 -0.4035694 3.860999 10.077706 -6.193841 -3.971702 3.4085846 5.790943 -2.4476342 3.77604 1.9156507 13.285506 -1.7070582 -7.0635104 0.8555349 0.43348885 5.5847397 10.375554 -12.691673 -4.0268035 9.405041 -6.199737 2.098012 3.629789 -0.3709462 -6.2360992 2.0801845 -4.502144 3.8564682 6.93032 8.953538 12.233638 0.35055497 -9.10485 1.9351542 -4.6484885 -7.1583724 6.285608 -0.23195854 6.276904 7.199707 -3.822031 6.76758 2.8194053 7.4148135 -0.204703 0.23622373 -2.1224627 -0.893579 11.604707 5.3140483 -10.173233 -12.71659 1.7322462 0.464518 -5.091729 1.4727894 5.6956553 3.4893768 -2.2148845 1.3750672 5.4795456 8.384638 3.8110003 11.852865 -3.407585 0.7370957 -2.2117717 2.5691357 1.0974299 5.981116 4.1711183 0.52873206 -6.9932003 -1.2283713 3.7922883 4.7391305 2.1689672 -7.5364127 0.89662576 0.3334331 0.96858424 1.5845252 -2.5239444 -0.7768805 3.5947745 -7.613435 -0.09450299 -1.9655515 -7.589676 -1.7543182 7.34528 -3.7767756 -2.7633913 4.810438 -3.8749301 4.964685 -16.248594 0.7153852 -3.95113 1.6421611 -6.020255 6.409739 -0.5603415 2.077061 -5.2618027 -3.5673597 1.5033494 -0.42523167 10.175619 0.30425543 -3.7098336 1.294982 0.21191129 -3.2255652 2.2481794 -3.146373 5.4862185 3.043323 1.3214548 -1.6813635 -4.1667786 5.509213 6.7545624 -0.035982937 -1.2498654 3.1465375 0.32098988 -2.76251 6.129281 -7.3883057 -5.831827 -3.2537014 1.3688418 -6.2094707 0.91571546 -3.5491326 4.6461225 0.74522716 1.3256407 -5.775235 7.2863126 -3.2433605 -4.6319284 -2.4005802 1.7963991 3.064091 2.809759 9.462857 -2.6676219 -4.9541655 4.5716963 -4.141796 -5.3491607 -1.2922302 -2.4253116 -3.3045752 8.429441 1.8601373 1.2335149 0.0035012923 5.5849724 3.8608317 7.764809 2.3438857 5.4940267 -1.223281 1.9846877 -8.5700035 4.3008156 -0.31364316 5.414317 5.3503194	3,18-dihydroxyoctadecanoate is an omega-hydroxy fatty acid anion that is the conjugate base of 3,18-dihydroxyoctadecano (3,18-dihydroxystearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It derives from an octadecanoate. It is a conjugate base of a 3,18-dihydroxyoctadecanoic acid.
86290152	-2.4484785 8.888652 -0.50097823 -0.64345026 -1.5048944 -17.68896 -7.6179175 -0.12286627 5.6175785 6.420022 6.2167187 -10.560424 -4.9584603 18.70084 8.493985 0.48987874 10.483249 -2.8767896 -23.819408 12.767043 -4.995515 -12.679794 -8.458473 -8.280011 -9.009367 2.8287864 -0.50129235 16.527042 0.6726647 -3.94117 5.8587017 -4.3085895 8.147382 10.778466 12.72899 1.8527129 -1.5749348 8.791106 -1.2715821 -4.218683 -9.72901 6.040785 1.6951685 -3.8669133 3.3982763 -10.035819 7.33956 -4.454491 0.82238674 15.675033 9.706347 -6.8112764 11.629803 3.3777895 9.491535 4.203568 -8.135553 3.4568486 -5.1941476 -1.7073219 0.015484959 -7.455525 -6.832748 10.970446 -2.0360205 -4.7622995 4.272229 5.2068343 1.6900923 -3.1218958 1.6033438 3.6098752 -4.044236 3.9835258 2.0054815 -6.30201 -18.329327 19.099623 7.664899 7.2111964 -5.3925486 -7.180971 -0.6348563 2.1078637 4.1926923 -5.080256 3.7654564 -5.36214 17.107143 -6.3094287 -1.7141136 -3.8747911 -0.105004415 1.3442627 -0.7107474 -0.72202075 6.174986 2.0648315 -1.7177416 -4.120875 6.485887 -10.051047 -16.661907 -4.1826286 10.315504 6.8101945 -1.794029 -6.085273 3.4075303 4.932438 -6.184369 0.9420116 -0.22940284 -2.6113875 16.970304 -10.369541 -2.5672443 1.6861874 10.520301 9.977673 9.695621 2.4765978 -9.505236 -3.0293531 11.807014 -21.807148 15.78216 9.721983 -12.936656 8.540042 1.9248712 4.029935 -15.873265 10.028763 23.721212 8.931286 3.9781518 -1.904046 10.8062525 14.787274 -7.9761467 -0.90338326 0.842703 6.284304 17.980385 -11.765529 -5.7227573 8.748315 -15.289681 4.8414454 10.07438 -0.6648029 -18.162838 5.5275307 -0.5379461 5.388837 16.982431 5.9704337 11.854681 -10.249058 -17.365131 1.6205634 -5.6127343 -5.0226674 7.4097085 -3.2876902 24.688562 10.667072 -9.020471 -4.856949 3.0912137 7.919093 9.79453 -4.139921 -0.95841265 -1.4216883 9.065069 10.761399 -4.2903438 3.7865446 -2.0469108 1.4467179 -13.189123 -4.370127 6.612687 -4.8859143 -2.684724 -3.8632913 3.548128 1.783533 5.848183 1.188546 2.1261477 3.8329437 -4.6301293 4.1171336 5.672635 -3.2025537 2.5640738 2.6728177 4.00274 -6.7482796 6.384127 12.139291 5.185871 -0.9174577 -4.3826656 -2.2272036 3.8100283 7.6364665 0.047946244 2.8972178 -3.5543096 -8.868809 0.806812 7.567953 -0.4735056 1.4652995 3.280763 -6.238658 4.7998056 -8.7677 -6.6628637 4.7763414 -8.1745 -7.893013 -1.548486 -0.91005915 2.8378825 -0.59144765 5.668358 7.0953517 6.891022 -1.4177109 -1.7971334 2.2314715 4.821792 2.115092 -9.171753 -7.0376215 -2.9194326 -9.923839 -6.9862304 -1.0622712 5.5872087 -0.81008506 4.1310143 -3.3053093 -4.26402 -3.1300046 4.1182265 9.898011 1.3439894 5.6212525 1.7891297 4.5982027 5.111736 -14.6885195 -5.0812654 -2.8799043 -7.0984488 -8.472689 -2.8305502 0.48878682 -8.656884 -3.4878573 2.0658555 1.5804427 5.1216197 4.273468 0.49970108 -4.1581435 1.4386929 8.68977 18.590971 3.4555821 3.4456115 2.317627 3.9936388 2.1662164 -14.138797 -7.62116 -6.920727 8.750895 10.806608 -11.542164 -3.8804018 -4.9776745 15.501419 3.3350987 2.4985602 -2.25479 20.331228 -2.8733494 5.0437613 -13.774233 1.3720784 -6.2652636 6.4487176 10.861223	Dalcochinin-8'-O-beta-D-glucoside is an organic heteropentacyclic compound that is the 8'-O-beta-D-glucoside of dalcochinin. It has a role as a plant metabolite. It is a beta-D-glucoside, an organic heteropentacyclic compound, an aromatic ether, a secondary alcohol, an oxacycle and an olefinic compound.
21606994	-3.0156384 5.680421 3.5641904 -0.6514531 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.5404036 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.548972 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112024 -0.076742254 -5.898839 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913382 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.55779505 -12.216718 -0.6363133 7.9330125 3.096451 -1.5401484 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.3164284 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.3575335 0.092229664 4.7523613 -11.119013 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366776 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.02425 1.6792965 -8.6778755 0.43218178 0.8979102 -3.1821642 2.6438665 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067774 4.6267266 11.323122 4.1730094 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.3243895 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.88192946 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949246 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.370692 4.993473 -5.5491195 15.249858 -1.4909297 3.4862492 -13.641369 -1.9073099 -2.9195173 7.5373664 3.6764083	Alpha-D-GlcpNAc-(1->2)-beta-D-Glcp is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-glucopyranose residues joined in sequence by a (1->2) glycosidic linkage. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-glucose and a N-acetyl-alpha-D-glucosamine.
140523	-1.3722758 2.6293135 -2.0308406 -0.5141215 0.33791262 -3.2236323 -3.0651073 2.1715553 0.35062587 1.354845 1.9533451 -4.4265327 -0.5322509 4.4514537 0.47045606 -1.0873257 1.3937569 0.33114517 -4.7519155 1.8519344 -2.3244977 -0.23838481 -1.8114166 -0.82170534 -1.1524881 -0.69592816 -1.3352343 2.3161306 -0.5203458 -3.0060399 0.4918489 -0.008199979 1.5605731 2.5541413 1.8807086 1.1178982 1.0686364 -0.07177588 0.48110586 -1.108207 -0.11008963 1.6451905 -0.0043988526 -1.0001737 -3.0172927 -0.5150451 2.4034045 -0.9820531 0.9307903 -0.032164503 2.4620626 -0.78175306 1.0106184 1.204182 -1.491932 -0.9307631 -0.1465404 -2.6565313 -2.877864 -2.2099726 0.6760602 -0.20528026 0.6490702 0.85918534 -2.0804346 0.1737556 -0.21025655 2.041548 -1.0775611 1.8423519 -0.0978031 0.15337725 -2.1711888 -0.57619494 -0.8144038 -0.09118241 -1.7913805 2.5994422 2.6938078 2.9679327 0.53953224 -2.0418012 0.49326506 1.9635926 -1.2374306 0.13180594 1.6164659 -0.53393567 2.690811 -2.7441406 -1.8877139 -2.4493392 0.6794241 -0.0774038 -1.2967079 1.5212557 0.23675118 -0.15564622 -1.290816 -0.36577398 -1.3669596 -1.0682931 -2.3924377 0.056465805 1.378719 -0.01707232 2.3376722 -1.0399678 -0.66413456 1.637842 -1.6820097 -1.3898972 -1.9332008 -2.2933567 4.477551 -1.3725961 1.4705279 1.1458567 2.8199885 1.8659177 1.1435599 -1.8073361 -3.4975514 0.56044227 2.6108575 -1.0038582 4.50685 2.2090664 -0.017491022 2.071846 1.9785609 1.0704081 -3.1927547 1.4798428 4.529488 0.55322117 0.94550437 -0.512617 1.696871 3.1542673 1.1078902 -0.51702416 0.456162 1.7787442 4.0630054 -0.9316102 -1.5651721 2.931757 -3.306167 -0.124751806 4.109812 -1.6254728 -5.9460726 -0.07009465 -1.4086269 -0.8561343 1.9478722 1.1360916 1.7277542 -3.3837147 -0.048232168 -0.67840576 -4.304127 -1.2126062 1.391789 -3.3717372 5.567146 1.789071 -0.90359336 -1.6123546 0.08000371 -1.1966631 4.1546903 -0.541792 1.729655 -1.6694458 0.90559316 -0.29867876 -0.025678083 1.1274747 1.5883623 -0.94755256 -0.4678924 -1.9685248 3.1545546 -1.1184113 -1.4222451 1.4818546 0.015265405 -0.57569075 5.3510633 -0.94649523 -0.063788846 -0.88624525 -1.7930899 0.3056968 -0.455075 -1.6046602 -0.4980129 -0.36927742 1.7045064 -3.2825475 0.6712191 0.8826318 0.61026025 2.4770677 1.4732682 -2.4012759 3.7865067 1.0888346 0.19802943 3.316335 1.8448522 4.446362 0.9990587 2.2096844 0.66534036 2.590005 -1.9458835 -1.2352084 1.0258387 -7.4499297 -2.5808525 -1.0178418 -2.670799 -0.19569694 1.6135024 -3.1318698 0.18964219 -2.5698419 -0.09016526 3.2032495 0.17247884 -0.4313041 -0.3341865 0.88322437 0.63858896 -0.46246138 1.4965523 -0.14930663 0.28981155 -3.814352 -2.835391 0.3606133 0.19917744 -1.1249708 1.9810947 -0.073118046 -1.3846843 -0.35491207 2.5877423 1.583965 2.1406107 0.12758273 -1.2079439 1.9412867 1.2777412 -2.823212 -0.4155663 -2.380252 -0.41931126 -0.96529126 -2.7551908 2.4302003 -1.3511269 -0.15476221 -0.71126306 1.3578179 0.07033701 2.0511408 1.016015 -0.074936636 1.3581688 2.1379879 4.3598013 -1.1495135 2.209522 0.19997463 -1.1171365 -0.82205206 -1.5462426 -1.5970868 -1.3552287 1.8251774 0.97540677 -1.6057807 0.8447398 -0.54552335 -0.4136209 -1.4526489 1.1988335 -0.31421494 3.2381012 -2.3624125 0.35753787 -2.8356965 -0.13140604 1.4014652 -0.42441136 0.43197125	3-methylcytosine is a pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 3 is substituted by a methyl group. It has a role as a metabolite. It is a pyrimidone, an aminopyrimidine and a methylcytosine. It derives from a cytosine.
135440050	0.43951872 5.756971 -5.3486013 -2.2471652 -1.4999582 -4.654682 -5.0045986 2.9907303 -0.6599268 3.3436904 3.0863385 -6.558967 0.49635917 8.561226 3.0924485 -2.2785363 5.149636 0.83924085 -8.827319 3.561168 -2.2753613 -5.6074715 -2.453853 -3.8837707 -0.49858567 0.11571556 -0.02577801 8.375682 -2.278666 -4.6890144 -0.44134963 -1.0237297 2.6395931 4.112139 1.5875193 3.8526242 0.64709 2.5138445 -0.3690005 0.10341111 -2.0148761 2.124411 2.9030008 -4.824829 -1.1914026 -3.117327 5.3155375 -3.6886919 0.14887637 4.2874317 4.9972725 -0.6243351 3.249543 3.9901083 -1.0346811 1.6777755 -2.601108 -3.8012853 -1.6943566 -0.60841507 0.4749284 -2.7268038 -2.7206988 2.3156502 -1.9467174 0.12527381 1.6195166 5.001191 -1.6854279 2.722513 1.9625027 0.64040965 -2.4091363 -0.73564225 0.8292689 -3.9395106 -4.3706684 8.13447 6.910353 7.2025228 0.37233126 -3.4859986 1.6017545 2.4950771 0.22128037 -2.346002 0.70050216 -3.1002173 8.025758 -5.084901 -1.0735929 -2.3957198 -0.019260293 0.30948332 -0.8871974 3.2350879 0.11465053 0.85787636 -3.8099666 -0.59268856 -1.3743985 -7.517997 -7.8848815 -1.9050772 5.441383 1.4296633 -1.0988615 -3.529312 -0.08633431 0.8661014 -3.2796633 -1.7189484 -3.575639 -2.4747763 5.8796773 -2.402814 1.8390393 -0.81612855 2.077935 5.891 2.8003469 0.0245945 -5.0073676 -2.2428317 5.8253546 -6.8051376 6.4191937 3.5023763 -2.288556 3.600649 5.166081 0.7876791 -6.2984977 -0.21303657 8.784677 3.6339219 0.37422183 0.0005225241 4.3712416 7.8104916 -3.1735718 -1.0819676 -2.3971772 3.9078774 6.4927564 -5.368401 -3.0976853 2.0397604 -5.669607 1.1045216 5.724049 -4.311341 -12.58244 2.241434 -1.6184163 -0.87756944 6.403641 2.0531986 0.2282788 -5.9713516 -3.4279945 1.9711818 -3.0355244 -3.2831707 3.4170892 -3.1884995 10.211359 4.0498667 -3.3181286 -3.4682102 -1.2818847 0.83204144 5.3295307 -0.7120901 0.13394578 -2.1597826 2.87816 2.587534 -3.1128688 2.752889 4.0333843 -0.7534002 -7.7942753 -3.3827667 2.4462051 -1.1157844 -6.2684274 4.1741734 0.083966106 1.2060603 4.241812 1.793724 0.9485825 -0.70369685 -5.1777253 -0.70541227 4.233855 -1.0532362 0.5272352 -0.15974665 -0.50993985 -8.334336 1.1083375 4.9751496 -0.12774985 1.732173 0.6857811 -3.2937365 4.4179215 2.2221215 0.8314247 6.6547766 1.8899597 -1.7159139 3.7066894 0.22836053 -2.001372 0.2535808 -0.14717053 -2.8152852 2.5134952 -6.4830704 -3.7398295 0.5725411 -6.004181 -2.375957 4.274316 -1.6823138 1.1220924 -3.8392277 4.40814 5.4072275 3.3863554 -3.3048887 -0.914268 0.49410743 0.18551041 0.2264714 0.013617745 -3.8899188 -1.5167506 -5.847509 -6.3647346 1.3794228 -0.015005255 -4.5377383 3.2534826 0.289784 -2.796523 -1.4289831 4.5545926 5.2990932 0.23375747 0.659213 -1.6484747 0.13243583 5.0659223 -3.9704258 0.22554174 -4.855319 -0.8042319 -5.001292 -5.004909 2.3473244 -5.9046564 0.48249215 1.197696 -0.67900276 1.385677 2.912764 1.3051498 -0.6185683 0.6957747 7.895183 6.3174753 -2.5853975 2.0301635 3.7023125 -0.08219704 -2.4621472 -9.95343 -4.81789 -2.0112903 4.6776366 4.636195 -5.472581 -0.28990743 0.30481905 7.2523813 0.61139625 0.45631123 0.16899866 7.569895 -1.1937202 0.7476978 -6.464653 5.0445385 -1.6182822 1.1739886 5.9971366	(S)-DNPA is a member of the class of naphthopyrans that is 4,10-dihydro-3H-naphtho[2,3-c]pyran-3-yl]acetic acid bearing additional methyl, hydroxy and oxo substituents at positions 1, 9 and 10 respectively. It is a polyketide, a naphthopyran, a member of phenols, an aromatic ketone, a cyclic ketone and a monocarboxylic acid.
72394	0.9433952 16.034048 2.6091683 2.9031188 3.1709785 -33.42042 -2.6189494 -0.002851136 17.815317 8.567775 -2.226774 -10.105258 -18.828468 12.763719 6.3159556 -2.342523 9.447536 -12.757853 -44.65365 21.674349 -10.604212 -24.615274 -20.349567 -7.7162447 -17.394299 7.751503 -0.054260436 11.798385 2.0679789 -7.8145022 4.884164 -1.5495224 6.094257 17.83558 32.931362 -4.912889 -13.6823015 17.724716 0.54839677 -2.2132368 -21.83681 6.6873226 -1.2703841 4.4109216 -6.1690865 -0.7229371 -3.734078 11.354888 -2.7744339 34.943638 9.679084 -8.59942 16.113527 0.95620215 23.131922 1.4648547 -7.471857 15.279274 -9.707198 -6.885849 4.6770463 -11.624799 2.0017285 15.0037565 -10.705419 -3.139443 6.295165 10.501547 -3.3677595 -11.226445 0.8739282 11.462001 -18.246956 6.4055343 1.7669164 -11.921814 -27.080633 22.74287 0.70731527 7.339985 -17.329044 -12.118162 -7.6232467 8.184367 9.186126 -5.9695797 15.243225 3.1967604 16.97488 -8.560873 -1.0801847 -1.2576798 -4.508465 4.1790986 -6.1271057 -9.580543 11.544959 1.7242622 0.96793526 -5.8148103 19.613358 -1.1523099 -22.66295 0.76783884 19.866913 7.1262593 0.8734956 0.58016145 1.2027781 8.799657 -12.190882 10.144556 8.298702 -2.4477828 30.227566 -18.523256 -5.503962 7.612763 19.011356 14.399692 15.226066 4.669209 -26.14439 -4.018229 10.247621 -34.36289 30.416273 11.82735 -23.017859 11.699836 3.4788413 4.1175966 -19.478857 29.446663 39.055534 6.8005896 11.321564 -4.228632 20.64092 22.493858 -12.1310005 -1.1272452 6.7431808 6.7871366 36.824036 -7.5341897 -16.383354 33.245247 -23.716688 6.170695 17.951952 9.582647 -11.339757 3.26334 -3.3891459 13.875604 35.24671 18.243292 29.850958 -7.557618 -30.157444 -1.5385556 -16.676422 0.7920528 7.9679747 -5.871958 50.013275 13.026257 -16.504215 -3.3954248 11.97666 16.519558 14.327289 -7.6224422 -3.6983683 1.8272097 19.77627 18.840654 -4.203324 -3.8671381 -20.135996 5.3203983 -16.142138 -4.0092845 5.804547 -5.059682 8.963277 -20.142942 9.713484 -2.3873844 10.314725 9.067807 2.802259 11.0081215 -1.8037229 15.736974 0.50725317 1.374593 4.030211 4.7653728 1.9307706 -5.2764053 11.606127 20.940561 13.90876 -1.4320798 -6.0405025 1.1236787 -2.0156848 14.599944 3.4859595 -3.1425648 -14.826179 -7.2835546 -8.848137 16.399174 -0.112874866 -0.6924592 5.0630536 -11.55598 -4.3065333 -7.498008 1.9785734 17.582668 -9.085604 -20.38774 -21.72507 -1.0632985 7.918597 9.266036 0.15669988 5.2006145 6.780366 5.900424 -4.237969 6.174657 22.70509 -0.7958863 -20.44265 -10.2649145 -7.151307 -5.347859 -0.32576537 0.4374962 11.916237 2.4574392 1.3451539 -12.137147 -2.6372137 -4.4513245 5.3394814 4.2101464 -11.683199 11.600894 12.911776 16.941301 -0.30973238 -31.163048 -8.337901 6.7931957 -13.709151 -9.126776 3.3355322 -4.1042585 6.6208997 -10.743613 14.593173 10.459366 16.777964 -0.5784403 0.033481978 3.0693047 1.113924 -3.730573 27.23256 21.379728 -0.547586 -14.611079 10.736181 11.036874 5.394437 -12.226385 5.0866256 0.21288192 14.706439 -20.037928 -11.361485 -5.629436 18.357876 3.7188675 6.032964 -14.098494 30.347044 -1.3409542 7.981812 -26.369581 -1.5278914 -6.23938 9.467379 6.323411	Lividomycin A is a member of the class of lividomycins that is lividomycin B in which position 4 of the diamino-L-idopyranosyl moiety has been converted into its alpha-D-mannopyranoside. It has a role as a metabolite. It derives from a paromomycin and a lividomycin B.
72193763	9.854807 22.501873 7.578088 -12.576665 7.758237 -26.541245 -6.157938 19.392523 0.79331 16.275873 20.541492 -19.076273 -0.9341271 5.597271 4.8498874 -13.292931 4.279268 3.5155318 -36.633488 11.338122 -24.53998 -20.416689 -17.40665 -25.011595 -18.747139 12.588151 5.0535507 23.457684 -12.187914 -18.667332 -0.27933094 -6.186309 0.38285735 19.12328 24.574343 12.653823 0.6992717 27.748484 -2.6528301 10.02699 -14.561059 -7.35161 -4.524691 -9.028278 -23.905224 2.1242428 6.475208 1.8999231 -4.6519704 11.940829 26.920378 2.2992175 18.084919 13.596841 21.008127 -11.260532 4.2961006 -2.2236671 -8.443493 -14.607598 5.25702 -19.86492 9.895954 21.749485 2.1258512 -0.2710501 7.7766404 -0.06451166 7.475452 -0.893027 1.0598571 5.78893 -22.347588 11.342514 -3.7985244 3.8474844 -18.560852 11.820803 7.966373 6.8303604 -13.760696 -11.307275 -0.26291198 12.678842 4.0959883 -3.802117 15.063146 10.280334 24.43185 -12.519234 -2.3124685 3.6288507 10.644752 1.1417835 -7.6231976 0.06281927 14.766597 -1.7172161 9.073565 8.537556 13.486925 11.8994665 -14.25573 -2.7018998 -8.641853 0.74316514 0.9951663 -0.18920572 10.643403 27.499638 -22.130774 -1.3467399 -18.597467 -3.8104892 15.827596 -0.24059045 -5.104276 3.5889983 18.629787 19.453917 27.964401 -0.31393474 -27.623718 -0.79169023 14.491616 -33.785553 32.886932 24.50965 -3.1206014 24.965187 21.411497 -5.7030354 -19.760668 20.464518 28.68282 -1.6695758 10.570123 1.3950928 35.25434 14.247664 -5.813573 -5.782536 4.384926 19.930052 33.73282 -32.88072 -7.014001 32.91852 -27.684072 3.2258244 15.713858 0.83032894 -27.863014 3.8171833 -8.6024 7.1698227 20.985905 27.25386 32.097305 -10.73606 -20.288654 5.2364273 -23.089302 -16.150621 15.14148 -11.03172 29.656912 17.914902 -21.046352 4.4880853 9.193224 18.759027 9.965839 -6.199609 -0.30350423 -6.7430463 32.440113 13.1014805 -7.5834427 -15.4379835 2.433421 0.85108125 -10.379523 -2.5812435 16.641941 3.8343482 -5.0996633 -2.64829 8.456308 6.5498414 15.370871 22.663906 -0.45215577 -3.3825545 -7.3742433 6.5043955 3.9398034 1.0337377 0.98149896 -0.30472052 -13.015242 -10.963882 13.336452 18.76004 4.8391356 -1.8797898 3.193116 -3.726273 14.290513 13.2829075 -0.454977 2.930928 4.020351 -3.4052038 -0.96623117 8.614 -8.204224 4.9859133 19.001749 -3.94147 -5.115885 -2.6366434 -11.795565 10.503486 -30.14645 -8.57504 -8.306474 -0.13486275 -3.7044294 3.756378 -0.84099984 14.569449 -8.467829 -10.179703 3.624074 1.3645791 26.445833 -5.367542 -5.444401 -5.3056407 6.383197 -2.2759652 1.4407086 -9.455698 15.873823 2.6997542 3.6418083 -7.636636 -6.8640156 5.8620534 18.851389 7.2978816 5.287371 2.4299161 -1.690725 5.208395 10.655027 -23.947298 -10.007529 -6.8790255 0.9355448 -12.232005 -3.3657658 -6.7334704 11.054495 -2.9724398 6.862816 -0.9424777 16.094381 -8.510494 -3.5010202 3.1458547 13.743516 0.97616214 22.594584 13.421463 -3.1221185 -15.754915 6.3770056 -0.3660866 -2.138115 -6.5175443 -11.3290415 -0.6430714 20.159716 -4.604674 0.5833056 -8.945793 12.346378 -0.34263518 21.639523 2.7938054 18.661018 -7.465624 6.5835924 -21.894207 0.60504264 9.489251 8.116872 11.150603	(3R,11Z)-3-hydroxyicosenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z)-3-hydroxyicosenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z)-3-hydroxyicosenoyl-CoA.
118796874	-3.9522517 8.95574 7.5777674 -14.3039055 -3.354671 -30.662277 3.2350686 5.241639 6.137013 5.8600492 8.420449 -12.64641 -6.559848 -3.4553967 -1.1187215 -9.676903 -1.393981 -9.755593 -25.606516 13.430769 -19.286867 -24.0644 -17.106165 -15.982749 -10.804633 5.9113903 11.730751 11.073795 -3.1547873 -16.153345 1.7092264 -12.966442 2.0495143 16.318306 19.571327 6.9325414 -5.864772 15.6900625 2.9048388 15.815381 -11.912038 -0.33818525 -3.5366545 -0.39061758 -14.586116 0.015187606 -0.48374742 10.44308 -6.8008146 26.481297 19.382206 -0.5105667 12.750563 9.539649 23.371038 -2.7656946 4.3226657 10.640523 -5.4614234 -3.452486 4.595094 -10.414656 9.560126 9.572266 -13.419912 8.416895 13.02998 4.744273 3.3856711 -6.5592246 2.3749242 11.983943 -22.030567 1.9952705 -10.509585 -6.486026 -24.29519 5.94091 -0.09200227 10.879472 -21.414373 -14.62877 -10.243031 8.369208 12.232536 -9.744076 7.478422 12.8470335 13.02166 1.4522777 -3.6478045 2.9757404 -2.530203 11.718877 -7.29195 -0.17810331 10.902987 0.58606505 -6.482043 -0.73655295 13.586029 2.2223206 -18.711008 -7.3938627 3.5252106 -2.2938795 -6.989849 -2.1789281 -0.22664495 14.530652 -15.342431 -1.9377823 -6.340073 2.725496 16.402798 -11.099379 0.15591943 10.365125 13.71131 14.492337 15.542536 0.8161355 -15.211129 -6.250311 11.620322 -26.787064 30.123404 23.385555 -11.193672 10.117716 14.56066 5.5566225 -22.687275 25.272202 24.496622 1.8631105 1.5455332 -6.07833 34.067566 9.662283 -8.061551 -4.6065063 6.201477 16.232862 31.781176 -21.974638 -5.4667673 21.992971 -16.578255 0.5460254 7.3824363 4.66092 -17.569647 5.965426 2.6596222 2.0099142 25.988535 13.062534 27.456196 -6.429578 -31.342451 2.6974523 -12.917074 -11.8294525 8.001746 -14.71884 35.444466 13.154279 -21.558596 4.097571 5.3786798 18.68499 8.883213 0.17461786 -2.941846 -7.643504 28.529135 25.51789 -14.441537 -21.999321 2.187129 1.6930971 -14.89462 7.752683 6.2763667 -0.55634415 -4.3698006 -2.4071114 9.228671 9.457707 17.278229 17.171183 4.7857513 -0.35405877 -5.7818894 6.412941 5.932633 6.5329146 4.5947466 0.31650344 -9.966949 -4.6449 8.371819 21.240715 2.2625017 -4.573136 7.67702 5.291782 5.626057 12.784258 0.9526756 -5.927173 -6.6207705 -4.9945245 -0.97672546 12.095582 -13.952382 -2.2050655 10.1491 -1.7653735 -0.14617172 7.1663604 -9.963663 12.554648 -18.297386 -7.347517 -10.534645 7.2829456 -7.629408 14.005604 -1.1379949 7.070093 -10.719032 -4.4878674 5.1233325 2.2886238 15.936719 -2.5850508 -14.2774 -1.7320876 5.5368176 2.681815 -1.5738415 -8.036745 11.920963 -3.6156971 -0.2208488 -4.369481 -11.003509 2.286851 14.0556755 8.024059 -5.0996714 11.438732 -0.87623096 6.264595 10.897388 -18.554775 0.09335778 2.3981693 -1.2481513 -13.307064 1.9966855 -2.3062747 4.663856 0.35266495 8.886428 11.195912 21.070194 -9.35806 -1.4578385 0.25528902 8.965466 10.364011 24.296919 9.991554 -0.21577671 -5.1541624 1.7721859 4.015377 -8.664576 0.0069948733 -1.0480162 3.202153 19.370424 -7.09669 -4.8053207 -1.4634001 15.644288 0.9763948 24.487349 -5.768606 23.26506 -9.975489 0.5377978 -25.29393 -4.286968 -2.602255 16.812672 6.7395105	N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine(2-) is a peptide anion obtained from N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine. Major structure at pH 7.3 It is a conjugate base of a N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine.
3293	0.34974867 2.8438344 -2.4526002 -1.234872 -1.7123728 -0.21568698 -3.47957 1.3933489 -1.1098368 1.7717057 5.149184 -4.9097786 1.6722133 6.5564656 3.0433023 -2.160092 3.5673788 0.21583006 -6.74827 2.1820233 -1.945224 -3.3872545 -0.23335922 -2.5215845 -1.4040663 0.14962527 -1.848749 5.7765656 -2.7166197 -5.497566 -0.08125452 -0.60085464 0.60598004 4.292237 1.3776921 3.2824004 -0.02196452 2.3619468 -0.74003184 -1.2137594 -0.97038716 2.5305433 2.816101 -5.954517 -0.32124788 -2.0842834 3.5969558 -2.1046233 1.2580006 2.1451495 4.4451747 -2.4057496 2.7540746 2.7947578 -0.5097691 1.3397739 -1.9449245 -2.5817568 -2.719091 -0.044711888 0.7525684 -1.4190644 -1.9985975 4.159118 -0.981855 -0.66954136 0.74949354 1.811863 -1.5955701 1.2455666 -0.17107216 0.53068745 -3.0473807 -1.0855664 -0.022163432 -0.8414936 -2.054605 4.962407 4.861178 6.0904813 2.1009285 -0.6234563 1.1168739 3.21091 -0.7727505 -0.9399273 0.5388608 -2.528272 6.454319 -2.4190104 -1.3941759 -2.074076 -0.08923873 -0.12879418 1.7712419 3.2626438 1.343209 1.4876543 -2.9131732 0.06792747 -1.8329782 -5.23249 -3.02289 0.02821982 2.1965659 1.6089183 1.1089864 -4.7171555 -0.672104 3.4814885 -1.7014943 -1.1921965 -3.637148 -2.4641275 3.3215086 -0.7514397 1.6833367 -0.91055024 0.92874193 4.227614 1.9698058 -0.47833702 -2.562228 -0.4840462 5.5791607 -6.019991 4.8835053 1.523596 1.5978539 3.312896 3.735091 -1.0702152 -4.854987 0.6811876 4.527491 3.4931555 -0.51827145 0.050003935 2.7024703 5.2907844 -2.8984728 -0.3778908 -2.2014658 0.5990211 5.098468 -5.4449873 -3.3586698 1.5711566 -2.8598053 1.28224 2.3876488 -2.9834793 -8.633105 1.3743749 0.22993511 -1.1836277 2.1579585 1.8799803 1.5880604 -4.7623715 -0.3918349 0.34205833 -3.9427817 -0.7899131 2.549583 -0.6518194 5.7439756 4.263067 -4.2530217 -1.8056871 0.99519956 1.66233 1.8376024 -0.18661185 0.86404395 -2.7668927 1.5202173 2.2964835 -1.5751399 1.0105677 2.13895 1.1176496 -3.629846 -2.2128246 1.9725326 -1.1153206 -7.2753763 4.7766323 -0.5435941 0.72772896 3.8653865 0.8205119 -0.8417624 -1.516375 -0.22898027 -2.6352406 2.3987374 -1.6192528 0.31684387 0.22432007 0.9391732 -4.374805 1.2154517 2.9982152 -0.87212 1.585613 0.45410457 -2.4518511 3.1868794 1.7981172 -1.2433008 4.997814 1.8314854 -1.0684091 4.4364533 0.4952373 -0.9171716 2.6002 0.53865004 -0.6098671 3.0191982 -6.0419765 -4.603092 -2.3970344 -5.941608 -1.1003647 3.6709704 -1.938831 2.1326268 -1.6902742 2.2422895 7.010936 2.165616 -4.724189 -0.48801038 0.24163613 0.74578744 -0.10857159 0.525018 -2.9031572 0.5557815 -1.8810416 -1.7507081 1.1754916 -3.0403001 -3.0617275 3.5613914 0.93826914 -3.05908 -0.04648704 0.9262613 3.4890532 3.0256317 -1.5929356 -1.8357013 0.44890502 1.783308 -1.486927 0.4745674 -4.655675 -0.7413029 -0.5710609 -6.2137437 0.9073682 -4.022617 -0.96027255 -0.08946751 -0.22560762 0.99763787 1.4303229 1.855521 -2.3290682 -0.0022407547 5.690519 5.3330426 -4.1843452 2.0608687 4.979176 1.5736189 -2.0495448 -5.9240746 -4.914286 -3.5260477 5.1243215 3.9224555 -1.6497582 -0.08807112 0.66870904 4.2468166 1.3538005 1.6865902 1.7214441 6.466427 -1.3273349 0.9189608 -3.9643521 1.6101316 0.80511904 -0.4427176 3.8083594	Ethoxyquin is a quinoline that is 1,2-dihydroquinoline bearing three methyl substituents at position 2, 2 and 4 as well as an ethoxy substituent at position 6. It has a role as an agrochemical, a herbicide, an UDP-glucuronosyltransferase activator, a neuroprotective agent, a Hsp90 inhibitor, a genotoxin and a food antioxidant. It is a member of quinolines and an aromatic ether.
101301306	-5.257386 5.180046 -3.8512878 -2.2757208 -3.7203114 -11.4678545 -10.81443 -0.14194721 3.362311 0.9789086 17.171455 -16.93624 -0.9915252 28.028194 12.895633 -2.2650166 14.695505 0.17787889 -25.660444 10.81889 -2.8765469 -11.516628 2.4886186 -6.4948277 -0.057348058 -1.8521315 -3.5125973 18.857853 -4.203384 -5.181748 2.65784 -2.80525 8.908956 10.1370735 3.7037082 7.8677735 -0.64583266 5.5223246 3.483723 -5.3027854 0.4360022 5.007451 -4.100319 -17.697844 8.351178 -7.933618 14.215615 -11.667382 6.493943 9.852449 10.955749 -5.663998 6.7056494 9.514952 -1.0567919 7.758951 -10.907595 -6.984172 -8.334654 -5.0848675 -3.9806402 -4.692813 -7.891213 8.128201 -2.0299163 -6.8375883 4.381763 8.182326 -1.2314305 8.257521 4.7318177 -4.29594 -3.3500705 1.0248486 -3.2506397 -6.131698 -13.538977 22.409319 16.546047 18.063726 -1.3733468 -8.938314 -1.4260435 2.49225 2.6690724 -2.8512785 -5.1820893 -9.053495 19.422743 -7.3829703 -4.306336 -7.6662097 -0.560595 -1.0372015 4.6314764 6.3814635 4.574341 3.9416904 -4.522927 0.10076445 -0.73939323 -18.97035 -14.259982 -3.0356836 7.72635 5.3408384 1.0946159 -13.410001 3.9572399 0.112507224 -8.772004 -1.0178878 -5.7887344 -1.9434862 15.131461 -5.2324624 0.73106265 -4.8564935 6.01614 11.792874 9.980955 1.3300016 -7.1970115 -3.4286034 15.076429 -15.463904 12.856563 6.787383 -11.658971 6.854459 4.6032233 3.197843 -16.85465 2.646603 21.446625 11.182862 -1.3366246 -2.7722173 7.102342 19.601881 -9.204307 -6.4549594 -8.056254 7.9667077 15.115276 -11.053172 -5.232454 0.10662113 -10.787804 0.23045042 12.23936 -4.172272 -29.44926 6.4160643 -6.0325346 5.9365277 11.198207 1.6170484 0.4641029 -14.6463585 -8.341545 3.0287564 -3.8836634 -6.0868664 17.121943 -7.950651 18.348848 12.444448 -7.3555775 -8.962287 1.1973445 6.2575283 9.153064 -5.426613 2.1669433 -2.5552924 6.5526576 4.61363 -5.985835 5.690914 6.140043 -1.6895893 -14.5683565 -7.3408995 6.6629577 -6.882859 -14.732628 9.874765 1.7534829 3.6188748 4.9599156 -1.8774915 2.1521971 -0.6521933 -8.667913 -2.6173637 6.159809 -7.9993224 -1.5397812 -2.18817 5.3582745 -10.569932 4.0163 7.048917 -0.67601454 1.5223014 -1.9407599 -3.5155568 8.372435 4.9798346 -5.152634 11.041204 -1.809647 -3.3634827 7.5152574 1.7939677 0.53552157 10.96814 -2.2595844 -2.0204303 5.731924 -15.748151 -8.2563505 -2.5625737 -8.772153 -6.364448 14.420743 -6.659377 5.2397966 -9.185579 9.183425 17.85919 3.295597 -6.2419677 -4.8269067 0.5466349 -3.5137715 0.11997262 -0.17585787 -7.266893 0.12427244 -10.362216 -10.0801525 -1.4554604 2.1373622 -3.4936738 7.4580874 1.0917434 -4.5624413 -1.0009933 0.33195156 8.714779 10.3127365 -0.3532396 -6.8644576 -1.6814445 4.5180635 -9.256096 5.299268 -11.183111 -2.679095 -11.812677 -9.400872 9.614606 -11.641031 1.8237731 -2.42695 0.91893244 1.195801 7.850229 9.344162 -8.454201 1.0782673 20.618208 17.473461 -3.7562118 9.728898 11.12643 5.1716027 -5.0902514 -22.69764 -12.581842 -15.022827 13.620246 12.274106 -10.391426 5.3710012 0.7935565 15.21149 1.4923189 1.396796 1.2039046 17.93458 -4.5505223 3.2520773 -8.970967 1.6535623 -2.9158695 5.039077 11.974135	Fonsecinone B is a dimeric naphthopyran with formula C32H28O11, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic hemiketal, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.
11966137	5.011206 20.46629 3.3745544 -5.196247 8.075889 -24.81945 -2.9008873 15.520709 6.3561964 12.757806 13.25222 -13.4172945 -2.099922 8.526218 4.7911587 -7.3538027 7.7652497 -1.3194109 -33.371506 14.45005 -19.19126 -17.695433 -20.01039 -15.470097 -15.533096 6.9151497 3.6798644 16.738533 -6.7258344 -13.829492 -0.011196002 0.2762628 4.448108 15.891913 18.355164 6.9966106 3.4019942 18.329512 0.7008279 2.9898393 -12.413407 1.5371511 -5.3532515 -7.4980383 -19.778532 -0.0832561 6.8644686 1.1785512 -2.2746975 10.311809 18.555151 -0.7755445 11.662062 11.027728 17.684458 -4.750035 3.4479728 -0.9139454 -8.267037 -14.14539 4.014589 -11.058869 13.050617 15.929602 -6.251582 -0.9579249 6.0385756 2.4529126 4.8655777 4.965166 0.8703821 8.940616 -21.266306 8.898832 -0.9340812 2.3429973 -18.081327 9.373538 5.842245 7.22149 -8.674407 -9.783791 -1.3714633 9.419598 2.1398726 -2.7274256 12.397554 7.1174154 16.370289 -10.069114 -5.240033 -1.663132 6.38394 4.4458003 -6.7801757 -0.87672913 14.247593 -2.9958467 5.981888 3.4690306 10.0506735 9.2878 -11.590036 -1.9590123 -0.23801704 -3.1302633 2.0182674 -0.18065101 7.554823 21.614178 -17.800898 -4.583595 -11.865892 -2.4841573 14.008483 -3.6122956 -2.341341 1.6405196 12.506672 13.24222 16.346264 -0.99029666 -26.228367 -0.20304382 10.385723 -20.77542 28.52286 14.57766 -3.8912337 20.744389 13.2337885 1.1386031 -17.191162 19.954666 27.09818 0.3821081 7.148345 0.55901456 27.673424 16.940872 -1.2448298 -5.4305797 5.098879 17.073395 27.408434 -22.624012 -8.004558 27.205109 -25.282906 4.681891 17.23758 0.8623623 -23.056448 4.221984 -8.293503 6.557356 21.523602 20.943851 24.08107 -12.37808 -14.440901 0.5907114 -23.050062 -9.70224 8.316284 -11.66139 31.163187 11.425425 -15.291931 -2.487408 6.8523946 11.11973 12.941637 -7.1395288 1.8380529 -6.9019403 24.9392 9.474236 -3.099296 -4.4628706 2.0383394 -3.2779007 -6.806762 -2.40427 16.558664 2.4220023 -1.2260361 -4.8929806 2.7221487 -1.871996 17.007557 11.453344 3.6398027 -5.4182444 -5.8562336 8.185024 2.2182157 -2.6958704 -2.5584173 -2.561128 -8.57576 -11.2697525 12.8727665 16.155144 2.9684143 3.4237046 2.0015497 -3.063924 11.523118 13.1727085 4.6128836 5.1565332 0.06248322 3.3814666 1.3794117 12.685023 -6.3618293 8.042162 12.313237 -1.0927579 -3.3605838 -8.983295 -7.8017797 8.965524 -16.65188 -10.924679 -6.501723 2.0543385 1.4244226 -2.1686502 -0.6696719 12.444849 -7.9726734 -4.922944 -1.0827557 3.0717745 18.326042 -3.527312 -3.0270047 -5.003125 5.9123154 0.62052596 -1.6046437 -4.2181025 12.505358 -3.223639 1.4618983 -8.929331 -3.307014 -1.3457379 14.790704 7.9181886 4.840226 1.0189087 -2.5247617 8.128038 4.473177 -21.955093 -4.999931 -2.786515 -2.9624777 -9.876959 -4.420232 -2.4537244 7.180112 -4.4151134 9.500669 3.0258005 8.948118 -6.6975775 -0.89534944 7.1704054 13.570951 -2.7518077 22.587242 6.3089156 -3.7814162 -13.8819685 -0.8853488 2.6575472 1.8377615 -7.4206214 -7.5765953 0.0060793534 12.983371 -11.30131 0.07087199 -6.027869 9.1378 -5.964485 14.8109 -5.086682 15.519071 -5.779016 2.645136 -18.164494 -2.2190032 8.5286455 6.708039 7.8248186	4-aminobutanoyl-CoA is an aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 4-aminobutanoic acid. It derives from a butyryl-CoA and a gamma-aminobutyric acid. It is a conjugate acid of a 4-aminobutanoyl-CoA(3-).
439744	-1.3775114 1.7054118 -1.0774062 -4.654947 0.19322959 -5.5211663 -1.2261922 2.8716905 -2.4728272 0.40855107 3.7527342 -5.8825808 0.6863477 3.646846 1.7697809 -1.3980362 0.6502217 0.23776148 -7.5567613 4.342624 -4.449405 -4.714071 -2.1253407 -4.5773463 1.2409688 0.9306927 -0.04791548 2.696858 -1.8198085 -2.3099482 0.37896386 -1.5612772 2.6314864 1.5532316 0.20024352 2.8041549 0.20849791 1.8237681 0.99164164 2.2467942 -2.6655807 -0.5624435 -0.6961311 -2.719333 -0.91816294 0.26030323 3.4869177 -1.1689761 -1.876897 4.454099 3.95575 1.7415938 0.3256777 3.5280411 0.113483176 1.0633874 -1.1298394 -1.0667841 -1.4837223 -1.1760333 -1.6904837 -2.4240818 1.1506965 2.1632376 -2.42897 2.6071234 1.533178 0.5354353 -1.561868 3.3981063 2.0110264 0.72879976 -2.713472 -0.53242195 -3.1828718 -2.011406 -1.788652 2.523902 3.2676191 4.4774055 -2.0675914 -1.8164377 -0.25529552 0.09356831 2.1634564 -1.6255746 0.86415076 1.0985509 4.271676 -0.16131413 -0.97520405 -2.139015 -1.4501336 1.2809936 0.16997774 1.8854078 1.0578617 0.37512034 -4.663945 1.0554942 2.7493973 -1.5612036 -4.133519 -2.6603184 1.091044 -0.99721086 -0.17205627 -0.41120234 0.4430654 -0.40007192 -1.742841 -2.4373379 -2.9812293 0.32926288 2.4204278 -2.096237 3.3061204 1.1640667 1.6768302 3.842789 1.134962 -0.53715724 -4.7070045 -0.36808956 3.2618928 -2.8030918 2.9189951 4.610019 -1.4637947 -1.0388017 4.800459 1.2376797 -5.251738 1.8530954 5.8620644 2.6180232 -1.8126119 -2.4767525 5.662559 1.1824925 -1.725369 -0.10461396 -0.1702787 2.7218235 7.5289006 -6.9805355 -1.2600178 2.2096105 -3.5862026 1.5655489 4.309013 -2.3728504 -7.095215 1.286824 -1.7109025 1.7575129 5.6026096 1.8359193 -0.5772889 -2.496154 -1.9560812 0.25824323 -1.4581878 -3.2187562 3.6112673 -4.1557612 8.291511 2.3076088 -0.6728164 -1.5812352 -0.6103614 1.5845559 4.1777287 -1.6293174 0.39314103 -1.4990289 6.6625795 0.9537009 -5.3168917 -2.2859643 4.5750256 -1.8932192 -5.1906133 -0.8502598 3.8677619 0.756909 -3.212577 2.1579764 0.7921598 1.230249 4.572363 1.1947236 1.1644827 -2.2920299 -4.1475434 -0.13289188 0.65962195 0.2198734 0.15280938 -2.1365702 -2.1221786 -5.788935 1.2938486 0.9548429 -0.86292374 -1.0176868 0.599863 -0.23285478 3.2007923 1.9860574 -0.048663534 3.8673728 0.77805877 2.1196942 2.8107824 0.36544228 -3.9560661 2.1269011 1.5372959 -1.1318283 0.65360737 -1.7459162 -4.315673 1.8476965 -6.074241 -0.28859332 1.9135802 -0.69511014 -1.1035731 -0.68486613 1.4290808 6.111161 -0.90204334 -2.3654919 -0.46820498 0.43006065 -0.32891238 0.3053406 -0.21146993 -0.38609278 0.86722356 -2.0545993 -1.7253371 -0.1633461 2.036101 -2.22868 0.63182235 -0.79671735 -2.9937449 1.4896274 1.6717764 4.768048 0.9194763 1.4558681 -4.0757117 -0.33028895 3.058113 -4.998875 2.7918823 -1.7580777 -0.9890685 -3.9293914 -0.33655432 0.7676267 -1.8710898 0.24849133 2.9097373 1.340402 2.5549881 0.7860695 0.9803262 -0.39777616 0.75781554 5.1638126 6.1626368 -2.3509357 0.9620414 2.0105562 -0.4821006 -0.44972345 -5.0883083 -3.697458 -3.23972 3.2181525 5.1600823 -2.846759 2.7916 1.1191856 3.8670542 -0.1732951 4.203334 -1.4714717 3.646022 -2.5438664 -0.116373375 -3.4608743 1.4452108 0.09761253 2.9790132 2.527864	3-iodo-L-tyrosine is the monoiodotyrosine that is L-tyrosine carrying an iodo-substituent at position C-3 of the benzyl group. It has a role as a human metabolite, an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor and a mouse metabolite. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a monoiodotyrosine. It is a tautomer of a 3-iodo-L-tyrosine zwitterion.
12675	-2.9714367 3.7209582 -3.7164085 4.7603054 2.9907517 -0.6661883 -11.663121 -6.045727 -3.5804853 8.405898 8.738737 0.57849115 -6.7633343 12.531832 -8.943179 5.1250086 14.5780735 -8.481803 -11.647651 7.599322 -19.874603 1.2891408 8.202508 -4.3365912 -11.019242 -1.5626807 4.350318 3.3211212 10.361357 2.617749 -8.763104 9.297678 5.9680233 10.691389 -3.417872 0.59262115 20.918175 0.09341201 -5.2587223 -2.369346 -6.0253606 -4.651486 -1.6459767 -3.2656653 -11.266759 -4.6846743 5.783328 -6.6747017 2.3908842 -4.508519 5.5867443 13.314281 8.207822 -5.536345 -1.0402267 11.177475 5.6060085 -8.974358 -4.545119 -6.352368 12.51869 0.56710994 3.8402247 -1.1210167 2.0657148 1.0427388 7.622791 1.704872 8.966777 2.2824929 -6.682018 7.851863 0.7632347 2.5902195 -4.963171 -6.6044693 5.0836906 0.41351292 13.341298 -9.599873 13.73873 -1.2854369 -2.528415 -1.8263102 8.519778 -8.455405 5.0376415 4.3020997 12.615806 3.9321392 -13.760553 -17.348295 6.4004436 -0.19573256 -3.1674685 3.0503054 10.081088 -2.0733128 -2.8370671 8.620365 9.430317 0.29503265 8.232391 -1.915716 -9.307593 10.300246 -1.3597653 13.909744 2.6222014 7.750977 -9.941647 0.970502 3.898423 -4.5082054 -11.201441 -6.3601894 -16.138662 0.98022795 1.0741677 -2.031272 10.436644 -10.012274 -8.360919 -5.6292086 -5.461134 -5.9070287 11.725348 10.438461 0.5119304 10.826497 5.103763 -8.674882 -15.778655 9.513383 8.495429 8.764501 1.6506835 -5.558944 0.107755214 -1.2115114 -0.3837304 7.028343 9.999679 15.993455 10.421047 -19.29112 -7.855623 9.169046 -7.16741 4.1736746 -4.7979193 -13.160829 1.6210574 12.917736 -3.4668899 -5.8360868 6.417337 11.535122 -0.048986156 0.0078384355 4.266557 -1.1787287 -2.5319624 1.2453358 -12.396038 -3.0005357 12.724709 -5.591414 -3.9617755 -4.806056 -4.85727 0.44728202 14.238047 0.90123117 15.7258005 -13.87346 15.532667 0.99221516 -1.3148597 7.6930943 14.6674185 5.8385983 0.31212968 -5.1308866 13.519647 2.519439 -12.299154 1.4335159 11.021309 6.6583276 19.097832 7.742145 1.6840055 -17.3918 2.566172 -1.0646379 4.804027 -3.901707 -6.816402 12.460184 4.6615663 7.2208123 1.2940636 1.8554809 -2.2515903 3.579278 -9.323908 -7.4318495 6.6387277 3.3499043 -5.0762424 4.693047 0.40601376 8.675913 11.58642 7.292819 -6.8084073 6.593372 -14.334208 -1.5140216 8.245832 -6.2354 -6.072243 -11.871505 -5.9530964 -6.386261 -2.41939 3.156931 5.8252964 0.5557755 9.530835 20.699995 4.611434 -3.6387982 1.4636539 8.311474 -5.4648104 8.351377 3.142723 -5.4996743 1.9265412 3.485868 -2.0250096 15.484451 0.9729966 1.1787153 9.216204 7.096448 -12.683843 -2.3522167 2.6045632 14.117322 14.941832 0.23404282 -14.204963 4.078219 2.8133736 -10.039815 2.2849405 -1.4672965 -5.0719523 6.0394983 -2.596612 -0.8423104 -5.2358985 -8.656478 4.8837743 -2.585456 2.8794777 -1.0854979 5.0522566 0.5931705 10.58945 1.5247138 21.758762 -5.0214744 -0.045845017 -0.3276083 -3.6764793 -5.6414294 -13.810624 5.223279 -16.342552 4.7284765 5.1353445 -0.027270472 -9.558555 -15.33746 -4.629221 8.745392 9.794565 7.403497 9.222138 -3.5088253 4.9775953 -14.354012 -0.9276327 19.433447 6.1443152 4.4637604	Perfluoropentane is a fluorocarbon that is pentane in which all of the hydrogens have been replaced by fluorines. It has a role as a radioopaque medium and an ultrasound contrast agent. It is a fluoroalkane and a fluorocarbon. It derives from a hydride of a pentane.
91666334	1.2695847 9.5007715 -2.6108024 0.22901899 2.4221308 -10.977108 -9.7287855 4.429646 6.650309 4.985224 5.596993 -7.388731 -4.192364 12.10425 4.7815495 -2.823172 2.9503646 -0.6204453 -15.567552 4.8170476 -5.7872453 -4.8524776 -13.675928 -2.5153334 -6.5832944 1.8340601 -3.1256444 4.898037 2.8067245 -5.546328 4.7845745 -0.93390894 5.257826 6.9350734 11.28529 -1.8127419 2.0289826 5.0378747 2.5861995 -6.9202023 -7.511013 1.1212598 0.6588024 0.38192365 -5.257012 -1.3793883 4.9236026 -0.86110145 -1.9167836 4.9490643 7.3191233 -4.6163588 6.0012255 4.7301774 4.449555 -0.98986137 -2.6997354 -0.33276728 -5.660499 -3.0598943 2.4742491 -4.761159 0.9451847 6.796764 -4.6844177 -2.1736171 2.1570656 3.8093255 -0.75876445 -1.2132691 0.34091458 -0.5342811 -3.2809353 -0.6612999 -0.03179633 2.5977757 -6.481875 5.470213 4.0430164 3.204274 -2.4100053 -4.95359 2.9603407 5.12854 -3.6698139 -0.80420125 6.8652797 -0.7945491 4.249675 -5.260355 -1.4885612 -3.9950602 0.9690423 -3.0944932 -5.639602 -1.6483167 3.7294254 -2.4335349 -1.0371922 -2.5348527 3.5942392 0.13527153 -9.41395 -0.52289057 7.809825 2.0830193 4.6508026 1.7650301 0.8416345 2.3864393 -3.7789354 0.9738889 1.3850478 -4.337943 13.325209 -5.423976 -1.7195529 1.797938 12.950109 7.500014 6.904328 -0.40479487 -12.231473 -1.0320861 8.434204 -9.05294 13.199331 4.577235 -3.9104018 5.4739327 -1.2169063 4.8983035 -8.764456 6.397581 16.28707 1.947089 5.375023 -2.6116402 8.490853 9.84127 4.5534115 -3.510051 6.8370624 6.8600626 7.3892646 -0.49859014 -3.3711603 11.28499 -12.968405 -1.6099513 7.153024 0.85233045 -10.533869 -0.58361447 0.1149271 -0.31006998 9.160698 5.1160293 5.499573 -5.1745596 -4.7443724 -1.4436617 -8.231547 -1.9714956 3.6868935 -7.491246 16.32574 3.7416828 -4.536573 -2.7283058 1.1665213 -1.9814658 8.046988 -5.702794 0.8146974 -0.29921257 3.6442723 -0.6642025 2.6229727 4.7649684 -4.0171423 -0.7008611 -2.661276 -3.0862975 5.944125 -1.7146596 0.9586894 -3.9747136 2.325002 -4.0172806 11.231494 -1.7391768 -3.6700585 1.6850619 -4.3520346 2.1206946 -1.9190938 -4.338443 2.1062083 -1.4858955 4.685289 -2.0282285 2.9177518 8.248689 4.4947863 1.9914477 2.5772116 -4.8636503 5.9634137 4.2628193 2.023728 2.6078804 -0.21457317 3.655639 -0.21140215 6.894902 3.658353 5.4287796 -0.03794939 -4.174996 1.1485581 -15.108404 -4.5463753 1.2845477 -3.1002243 -5.6706085 -1.4924414 -7.523982 2.029202 -3.178409 -2.0129006 2.7916942 2.1411576 4.1287065 0.29055095 1.4898033 4.1457157 1.9976802 -2.4917436 -1.8443017 1.8276668 -9.842708 -8.476805 0.63853914 4.017684 -0.92084455 5.2865977 -2.317641 -4.104631 -4.838565 8.208788 2.9921033 4.537823 4.5573454 2.1108203 6.5184336 2.2106345 -11.174801 -5.3426533 -4.024081 -4.574491 -2.0921504 -0.84751225 3.622809 -3.104512 -3.7435465 -0.36907536 1.6872951 4.2260566 2.786891 1.1775975 1.6455922 3.899869 2.4088027 14.225024 0.9258471 5.4291005 0.0935022 -3.049864 3.475871 0.31919134 -4.948863 -0.34815502 2.7357054 3.755912 -7.7359366 -6.342001 -6.1252027 2.46961 -2.5379837 4.007941 -0.97622824 9.252685 -4.100392 2.7379632 -8.03306 0.15921088 -1.1988434 1.9305407 0.3815992	8-aza-7-deaza-cAMP is a nucleoside 3',5'-cyclic phosphate that is cAMP in which the aza methine (C-H) group at positions 7 and 8 on the purine fragment are transposed. It is a nucleoside 3',5'-cyclic phosphate and a pyrazolopyrimidine.
45266558	9.11356 21.358591 7.132501 -10.498301 6.6774507 -24.57191 -5.952421 17.159025 1.8631237 15.472056 19.949379 -15.962137 -0.61312544 6.9075875 5.541915 -12.868488 5.343508 2.403264 -33.998882 11.31643 -22.330175 -18.469604 -17.73043 -20.540148 -18.107834 11.165684 4.3913836 20.716997 -10.217838 -17.286938 -0.7979605 -5.0654306 1.4232951 17.520903 22.73442 10.433984 2.0374033 24.019398 -1.0034595 8.160965 -13.887006 -4.980755 -4.018127 -8.846867 -21.073061 1.8154951 7.276131 0.8945085 -4.8274393 9.568073 25.429903 0.6594056 16.550497 12.7825985 19.976753 -8.788886 2.8042567 -2.552605 -9.011913 -13.254352 5.392836 -15.976771 8.322803 17.919012 0.35195914 -0.7557137 7.71743 1.0016968 7.090433 -0.86127734 1.0621684 6.1571145 -20.422195 8.771277 -2.5037699 2.737188 -18.43868 9.748805 7.0831003 5.76416 -10.421905 -10.847171 -1.0070367 10.709724 3.4503593 -1.9602435 13.148885 8.9313965 20.424103 -11.707839 -2.6683688 2.4060335 9.789202 1.7096528 -8.144868 -0.057691604 15.136886 -1.0293808 7.732254 6.7439127 11.751418 9.964836 -12.530094 -1.0769573 -7.165599 -0.32634002 1.6330739 -1.8744711 10.112641 25.023909 -20.205557 -2.2933981 -16.035946 -3.8062716 15.227587 0.74938965 -4.417137 1.935959 16.47664 16.69375 24.87386 -2.066909 -25.570522 -0.29747045 14.544358 -30.68332 31.151148 20.886421 -1.9688388 23.970703 17.701065 -4.336806 -18.39023 19.13263 26.889606 0.3625952 10.703287 0.6528287 31.317766 15.21803 -3.1202505 -5.6698375 4.821483 18.472015 30.517683 -28.632458 -6.3071427 30.461317 -25.781588 2.4486322 15.015338 0.8580488 -25.96271 2.6834092 -7.5836368 5.862548 18.848179 24.47966 28.558434 -10.98632 -17.768177 4.724594 -22.143156 -13.740827 13.399717 -11.00925 27.175844 16.349499 -19.992657 2.3006673 8.380783 15.645453 10.035544 -6.0263805 0.7123101 -7.0557837 28.625734 11.344814 -3.702516 -10.433071 2.1503334 0.9561528 -8.547588 -2.9741876 14.686869 2.064791 -4.4495463 -2.8687665 5.7921963 3.8878934 14.577628 18.378864 0.9281552 -3.3184278 -7.3646073 5.691325 3.655831 -0.5566369 -0.23567706 -0.47382575 -11.178576 -10.657325 12.353589 18.12395 3.6106005 0.06706081 3.1644366 -3.7733703 13.649318 12.410699 -0.03467965 3.2982883 3.2955673 -1.3536063 0.059598178 9.2813225 -6.2457356 5.308112 16.46674 -1.9481926 -3.9169173 -4.732027 -11.560796 8.952993 -24.547522 -9.047927 -6.520011 -0.8624471 -2.19521 1.2018042 -0.9578135 13.443276 -7.323783 -9.145325 2.6782405 2.284686 23.3731 -5.427699 -3.8956234 -5.117934 6.4635353 -1.7123668 0.14500389 -8.450688 13.116229 1.197555 3.999843 -6.7110486 -5.1815023 3.9790573 16.962397 7.229424 5.2321353 0.86315906 -1.0287976 6.1618185 8.474867 -21.26222 -8.904665 -7.274106 0.45188096 -10.492601 -4.1082606 -5.4657435 9.004936 -3.8512926 6.449246 0.8543054 13.752791 -7.5738215 -3.1519625 4.379471 14.776583 0.57852197 20.958979 10.665742 -1.7932916 -13.78042 4.557169 0.92035306 -0.34551147 -5.970527 -10.352678 -0.06045884 17.328415 -5.382743 0.11372748 -8.792174 10.943861 -1.0905902 19.810818 2.1083944 16.570705 -6.273091 6.226408 -18.234156 -0.65431565 9.408734 7.167133 9.422327	Cis-tetradec-11-enoyl-CoA(4-) is tetraanion of cis-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a monounsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of a cis-tetradec-11-enoyl-CoA.
6444037	5.589212 22.932026 3.647951 -6.7538886 7.085718 -27.595325 -6.2899756 15.214112 3.3888376 13.845197 18.417469 -14.165658 0.67450505 11.206333 8.280598 -8.636459 8.774857 -1.1140112 -34.707863 16.992268 -20.11119 -16.71318 -18.673801 -17.073912 -16.50124 4.7597413 5.1354523 19.702087 -7.218199 -15.2165785 -1.2071036 0.53279394 4.530595 15.186517 19.302319 8.533866 7.5835333 16.802605 1.329872 1.9343034 -12.831405 3.4871614 -4.119323 -9.088022 -18.099785 -0.8675942 10.129138 -1.7715932 -2.9879112 8.555417 22.127275 -0.53475434 10.598422 10.351222 15.501505 -4.9561653 0.45623854 -1.4806519 -9.256102 -12.480083 4.3467317 -8.954127 11.14602 15.5125 -6.3028736 1.0982258 4.439849 1.7286878 4.954049 3.2836483 1.071758 9.241801 -21.985323 8.89694 -1.5191635 2.0081275 -20.388243 11.563108 7.1744566 9.794103 -6.1198597 -9.864254 -0.21913484 8.367914 0.019602358 -3.5826206 10.775411 3.717034 16.929728 -10.395849 -4.8306136 -6.0004077 7.3678093 4.652092 -6.249874 -1.5361077 13.735312 -3.4000676 1.1572664 2.2992318 8.888357 7.280268 -12.217081 -2.4764645 1.273291 -1.8876507 2.1017964 -2.7844641 7.9558296 19.859865 -16.967794 -7.1413827 -13.276709 -4.9362316 15.908979 -4.5132437 -1.9590943 3.7754414 12.303683 14.427069 16.12086 -2.7439759 -24.600449 -0.8929616 14.604214 -22.744535 28.48158 15.443993 -4.349487 19.412832 12.692976 1.5221972 -20.32421 18.96589 27.36702 1.9573213 5.8983555 -3.9499154 24.48962 18.865616 -0.3410603 -4.1921706 5.0603404 16.978151 29.609198 -23.922087 -7.4231205 25.164177 -24.46923 3.9481597 19.51349 -2.582838 -26.663157 5.0454817 -7.2706785 5.211624 18.11335 18.461123 23.046854 -15.786214 -13.06685 0.7742477 -21.77055 -9.497464 10.590087 -11.020734 32.93119 12.643364 -15.778505 -4.9366617 5.5163097 10.735508 14.49316 -6.1781297 2.8373816 -7.6519146 24.612549 7.295363 -3.4842925 -2.20927 4.841527 -3.6816258 -9.1708355 -2.8485558 15.491737 1.6855019 -5.08833 -4.3054886 -0.15679097 -3.619113 18.326998 8.537157 4.5436034 -6.1032987 -5.628157 7.7752953 6.1577396 -4.8482094 -2.8115807 -1.8664684 -6.0070133 -13.46999 12.503123 16.302189 2.7370095 3.8182023 3.2870133 -5.7611647 14.8546915 13.1342 4.5179057 8.1479 1.628317 4.725275 3.7231748 12.291126 -5.840008 8.733079 10.919723 -2.426805 -2.0688486 -11.529194 -10.810181 6.5214615 -16.217611 -8.895694 -3.278317 1.3999013 3.1134515 -3.39552 0.60617065 16.544565 -4.881817 -5.249723 -2.9170616 0.51990825 13.817755 -4.553261 -3.7240567 -6.344191 5.3592157 -1.2155665 -2.779247 -5.048339 10.858411 -2.6161432 0.7806687 -8.842847 -5.458446 -0.30923295 13.663674 11.003276 6.6134853 -0.26568976 -4.3216124 8.1467285 5.936081 -20.975323 -4.6122227 -4.838671 -4.279499 -10.120215 -7.941555 -1.458576 2.6238444 -4.132879 9.142444 4.095 7.998037 -4.601491 0.99194103 4.8379774 13.401395 0.21243507 23.70253 3.7764168 -1.5765471 -9.134145 -0.6236236 2.4469793 -0.958863 -7.919269 -9.53358 4.34629 11.826114 -10.924519 2.4182694 -6.6006074 9.581864 -5.1106687 12.831521 -3.9323554 15.309639 -5.9675026 2.92348 -17.218641 -2.3927708 8.775949 6.6002593 8.372384	Cinnamoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cinnamic acid. It derives from a coenzyme A. It is a conjugate acid of a cinnamoyl-CoA(4-).
135501934	-1.2959065 7.016926 0.08391028 -1.5063034 2.5631797 -9.900342 -3.343193 4.535883 6.4104633 1.9768631 3.218582 -8.060863 -3.0080595 10.005354 2.9183238 -2.444289 2.4637287 -2.6804824 -15.936836 6.118438 -5.896234 -7.153865 -8.456509 -4.3366556 -5.8418245 -0.067041256 -0.114057876 4.1304865 0.5402305 -6.190564 2.6500642 0.27080685 3.0836313 5.386341 9.708765 1.9794803 0.067778245 5.068444 2.8148286 -2.7273583 -3.3849099 1.3041445 -1.9834051 -1.0785424 -3.6386342 -0.40580434 2.201786 2.6522124 0.9632251 7.568058 6.4905434 -2.3819246 4.5522146 3.9284534 5.786141 -2.0612338 -0.4239687 -0.34735352 -3.9323921 -2.1665893 0.30305368 -2.0787413 3.567726 2.469378 -4.6861095 0.18990299 0.93741834 3.8178716 -1.0022826 -0.81056404 0.39641955 1.3557342 -6.3532114 0.58191955 -2.3008177 -0.33050746 -7.043966 6.7478476 2.6914322 3.7863913 -3.1751146 -5.1403913 1.0686656 4.9282985 0.19817439 -0.6082149 5.3687773 2.1289878 4.57437 -5.0268497 -2.5210145 -1.953612 1.306316 0.9711014 -0.7100079 -0.63902307 2.6253355 1.2240822 -1.2526705 -0.4839396 0.7142621 -0.73880726 -8.20912 0.33205006 6.222581 -0.38338077 2.515329 0.8432399 0.035063233 5.7048745 -5.063126 -0.6314057 -1.5226593 -3.3883078 8.620815 -4.7596407 0.39813226 2.208558 7.035662 6.80163 7.3532367 -0.7322508 -10.861502 -2.363354 6.4563355 -8.054564 13.362601 3.4250374 -3.0414433 7.020756 2.4427767 1.4738379 -8.886331 8.778855 13.873359 2.0960555 3.0154157 -1.9616991 10.157594 10.181456 -1.11367 -3.2135482 3.6403337 5.7378244 11.268746 -3.2871253 -4.5143127 10.448103 -9.915982 0.6501345 6.7588587 1.3083317 -13.257809 1.5622842 -1.4267666 0.0034679472 10.414716 4.8318048 7.734531 -6.017645 -5.298379 -0.85112435 -10.171431 -3.054433 3.629349 -5.88448 16.378082 5.2276306 -3.9039993 -2.0884304 1.7863166 -0.32914752 7.6549172 -4.734663 1.9885924 -1.1778622 4.934103 2.41534 1.2559781 2.6804063 -2.2010207 -0.64369524 -1.0164883 -1.453482 5.6009855 -4.78101 -1.0108598 -1.8762645 -0.11174733 -3.9258249 8.798222 0.2041257 -1.0355222 -0.1004142 -2.314707 2.82201 -1.2818782 -3.2804954 0.124493636 -0.4899643 2.565387 -3.9154317 3.8062823 7.421111 1.034025 2.17638 0.8251295 -3.6608367 4.2557335 4.386039 2.5356688 3.5758066 -0.76565987 4.7887526 0.7930931 6.738339 1.1811694 3.4530904 -0.8381678 -3.1798596 -0.44170287 -10.688789 -3.5434525 1.0892298 -5.0658607 -5.6601067 -0.61730635 -3.9870563 3.7568378 -2.8951836 -2.2685828 3.2578044 0.21400914 -0.156509 -1.8008921 0.5425266 5.53819 0.8932369 -1.119325 -1.8665546 0.7073184 -5.552517 -3.7208083 -1.4996585 3.7671714 0.4048066 2.4228494 -2.7732058 -1.9319259 -0.9651058 4.799955 4.089313 2.2403066 1.4758141 0.56724083 4.427844 0.26671985 -9.755113 -3.209724 -1.702907 -3.1446116 -3.276641 -2.6612604 3.0508828 -2.1248262 -0.7664369 2.0721946 2.4274318 2.7414525 1.2509365 2.1377568 2.0917046 2.4032333 1.0452688 9.672445 2.0444767 3.7932913 -2.005224 1.4906191 1.8196054 -0.6096716 -4.2183022 -0.32855082 1.2985947 5.4014015 -4.9414062 -2.490868 -3.429966 5.058003 -1.6338677 2.142685 -1.151014 9.574645 -3.0972095 1.0149112 -6.532254 -1.2355578 0.32721388 0.29959208 2.1886632	N(2)-methylguanosine is guanosine with the hydrogen on the amine at position N-2 substituted with a methyl group. It has a role as a metabolite.
126456502	2.8137958 8.3330145 0.1417509 -5.4210443 -0.79823595 -7.3076754 -3.76001 3.9241972 -3.2371428 5.0646396 3.7251956 -6.9444704 -2.1171038 3.1858735 -1.0895332 -2.6665359 3.393662 2.535212 -11.50294 4.0401745 -6.6012244 -8.182749 -4.16183 -10.448307 -5.101045 8.055161 3.484148 11.090881 -2.9751155 -5.757169 -0.42088675 -5.4682236 -0.3533096 7.4219413 10.705764 4.271558 -3.198559 9.969942 -4.5011683 4.6509323 -3.4825108 -5.5009017 2.9913955 0.41772276 -8.916966 0.46061558 -0.8025092 2.4091616 -1.1491886 6.8757167 6.740965 1.7921329 6.677948 4.3001466 3.467101 -2.432144 1.7184556 0.3770224 -0.20583874 -3.4667766 0.44329733 -8.204903 0.4226917 9.358962 2.4862976 -2.7438185 1.7981327 1.6268908 2.3472955 -6.1483326 1.885843 2.489808 -5.2946706 2.0684857 -0.7399874 -1.3825556 -4.5334253 7.9532127 1.946639 1.5739336 -6.0205894 -4.6565294 0.8308328 5.1866865 2.63665 -2.2678409 1.5586007 1.3950379 9.747557 -6.207889 1.377263 3.7355416 4.3274956 -1.2572007 -1.8457916 1.3110907 -0.60254884 0.073147185 0.44757238 2.054132 4.6729994 0.06502546 -7.3540573 -3.234759 -1.9359906 4.613013 -2.156894 1.9397472 2.5364888 7.9879646 -7.0349984 0.84641415 -6.186324 -2.2685802 4.2726765 -3.4076774 -2.1154757 3.4769716 5.292957 8.569592 10.000272 2.7861392 -6.573641 -1.0230198 4.711421 -12.999239 8.814777 9.512974 -4.4083176 5.4820848 8.942825 -3.8204079 -5.7967353 2.7636168 9.519503 -1.0918918 4.9097257 2.2912428 12.495244 2.9434934 -3.8348355 0.73787576 0.998729 7.643135 9.393404 -10.196597 -4.7483706 9.387129 -6.607199 1.776956 2.9763148 -0.6191982 -9.006781 1.7693152 -3.548982 1.7321795 7.4124026 8.260062 12.233922 -3.317072 -11.709883 3.7429495 -4.1866755 -6.516274 3.866036 -1.8133303 8.646415 7.0570893 -5.099721 4.679594 0.35910326 8.122483 0.8038135 -0.13951963 -2.1067748 -0.8643576 9.813187 6.6984434 -6.6804466 -7.0892863 1.4387101 0.7588788 -8.810105 1.4317374 5.8832545 1.6902964 -1.8753439 -1.3335003 5.3455205 7.2064853 4.90945 11.274546 -0.280049 -0.6082157 -1.433921 5.3899837 3.6328127 4.7799983 3.9833138 1.1288364 -3.0269036 -1.702859 4.0010586 4.9087353 3.248277 -4.2306232 0.36701566 -2.1494446 1.8412846 0.636804 0.33506852 0.7110443 3.334381 -7.988925 1.6765829 -0.6769975 -4.702126 -4.3259087 3.7991176 -3.9661112 -0.5782848 2.3106332 -3.736582 6.2014956 -13.06443 -1.2342532 -5.5951476 1.8671308 -4.9485335 3.7168565 1.3745525 0.6589839 -1.8775206 -2.5605197 0.75533116 -1.1670386 9.560196 -0.8504589 -4.645481 -3.3268344 -1.3673162 -3.7940357 -0.45870382 -3.0410752 5.516094 2.1339915 -0.17197908 -0.8934378 -3.3623042 3.480711 8.375134 1.266851 -2.7076604 4.4994683 2.1622791 -2.4560504 8.842108 -6.9335856 -7.2432885 -3.2477598 1.0206419 -6.1427426 -1.7163153 -2.410158 2.1948144 1.0367059 4.9981484 -4.336667 7.804149 -2.8333728 -4.1541657 -0.37750685 1.4437337 2.6073685 4.5278597 9.2721405 -0.7263819 -4.2351985 3.214159 -4.7610326 -7.0730143 -0.4287805 -2.0322776 -1.0449526 7.91841 -0.7689735 -2.0636525 -1.4243345 8.492798 4.7260365 5.3416376 0.00010116398 8.85388 -1.0881575 0.9823164 -8.270973 4.520915 -1.3918674 5.349934 5.0272665	20-hydroxyprostaglandin E1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin E1(1-). It is a conjugate base of a 20-hydroxyprostaglandin E1.
5311211	3.0497763 6.9932632 -1.3975692 -3.435452 -2.1988993 -4.922794 -6.2053742 3.1455479 -6.3613276 7.965783 7.0146885 -6.12387 3.5931225 4.8338227 2.7664177 -4.599485 4.83309 4.7903447 -10.688249 2.010849 -2.800893 -4.679314 -1.1694158 -7.623492 -2.7772946 3.9571798 1.6596841 10.376743 -3.4891891 -7.101016 -1.4510238 -4.266722 -1.0810298 5.6992207 9.804385 5.9903617 -1.1476227 7.421647 -0.10761036 3.5747752 0.7611861 -4.8539042 2.363168 -3.150987 -6.674274 1.2297873 0.15179227 0.59101665 -1.5938106 3.3028612 7.4485235 3.133907 6.7293763 5.361697 0.59972095 -3.5740244 -1.6405152 -2.2229064 1.0178294 -3.6333246 1.6428857 -6.591517 -2.3276122 8.150115 1.6238486 1.1152825 1.557135 1.1418452 3.2868164 -5.692063 4.000098 0.17765798 -4.593317 0.80282986 -0.31011403 -0.4677462 -2.633638 7.8775997 3.4738486 3.244715 -2.5363557 -1.1635349 2.5092356 7.976924 1.5821402 -1.2734247 -0.7996996 -0.8804201 9.14735 -7.249595 2.5415041 3.4193015 6.4154396 -1.6790185 -1.7652413 0.27939743 -0.83852893 -0.10143007 0.0052787066 1.2195313 1.0971801 -0.8108836 -6.501764 -1.2842952 -2.7816265 4.589073 0.22124363 -0.8279092 2.379534 5.124612 -4.7004066 0.4910971 -8.985884 -4.3929787 -0.32731032 0.68850046 -3.1529932 4.200445 5.226925 8.042819 9.313809 -0.23816714 0.08116115 -0.57373595 6.778647 -14.305549 8.6259165 8.824197 -3.1094894 7.789676 9.685695 -4.1224976 -4.6250253 1.4403255 8.1393385 -1.5621089 3.094545 1.9636481 9.246418 5.270542 -2.88969 0.21953896 1.3551612 5.3150387 8.476853 -10.455294 -4.586038 6.3368897 -6.596645 -0.9908979 0.9749144 -3.911432 -11.053265 2.3334594 -1.9743164 -0.5721979 2.7055008 6.4322305 10.376736 -3.3820865 -8.8869095 5.2659507 -2.5617604 -5.106508 7.1773677 -0.95568836 4.8327875 8.073847 -5.021946 3.5242865 1.0705218 6.9259644 0.7734971 2.3650727 -0.44863796 0.8269002 8.413437 2.3167017 -5.105574 -2.3155246 2.5956187 2.1228793 -6.261675 -1.4530164 5.6628036 1.5365592 -6.2239175 1.0069683 2.283501 4.8592753 3.3138623 9.223614 0.8383088 -1.256462 0.5696798 3.4673302 6.4069405 3.5880084 4.644809 2.635449 -1.5131228 -2.388854 1.5648421 2.0945454 1.2902397 -2.5138936 1.6003971 -5.6415653 3.0149956 -1.2521521 -2.4614093 4.797352 6.1446557 -7.308247 4.636651 -3.8130987 -2.0073812 -4.6153936 4.727517 -4.50715 -1.7865685 4.3983526 -5.3324356 4.028232 -12.572213 1.5824533 -4.0206866 -1.3231044 -3.0455594 2.2483935 4.061617 3.1137857 1.0610706 -4.950476 0.77318853 -0.5697539 7.6745872 -3.0636644 -4.9937735 -6.636746 -3.9730465 -3.6281774 -1.5449672 -1.3610388 -0.8349507 1.8560743 0.53816503 -0.28465447 -5.3828025 5.213961 7.5658603 2.0077093 -1.7011579 2.1699803 3.4093802 -3.3746288 9.478534 -3.5609622 -6.5064425 -5.537277 1.6104965 -5.4493194 -4.683582 -1.8766235 -1.1696329 1.5222685 5.366645 -4.437983 5.3150563 -0.64985317 -3.884132 -1.9388322 0.2951455 3.56595 0.053038172 7.9682364 -0.43943146 1.6687819 4.8425055 -5.268283 -8.2251 3.0887442 -2.1858046 1.4383048 6.471738 3.4422154 -0.50502455 -1.585603 6.872762 6.625289 3.0316308 1.7253283 5.8161345 -0.57368064 2.8421433 -3.2831128 5.329192 0.29796875 1.3465581 4.087345	15-deoxy-Delta(12,14)-prostaglandin J2 is a prostaglandin J derivative comprising prostaglandin J2 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. It has a role as a metabolite, an electrophilic reagent and an insulin-sensitizing drug. It derives from a prostaglandin J2. It is a conjugate acid of a 15-deoxy-Delta(12,14)-prostaglandin J2(1-).
24643	2.2434711 2.5600755 -1.9041368 1.2047024 -0.01065357 2.405804 0.8694242 -1.5635774 -0.11345431 0.93892366 1.8828199 -2.7264938 -1.8139436 1.7954593 -0.7636734 -2.6603096 -0.22223517 -0.9956838 -0.77701545 1.5094975 -0.6631891 3.4525054 -0.66508496 2.4540567 0.20217067 0.8256639 -1.0950726 -1.3165598 0.42992878 -0.7542377 0.13904606 -1.1387402 0.42078942 0.29692173 0.8277989 -2.1698506 0.16191223 2.9359741 0.5397862 3.430219 -1.722137 -1.6743889 -3.5166867 -0.20122679 1.1389596 1.2270858 2.7168825 -4.5765276 -1.6637776 -2.010032 1.1788316 0.6003827 2.1290214 1.1139405 2.7008271 2.1308234 -0.39412546 0.67983484 -2.726177 -0.36366576 3.8136582 -1.4069585 0.11844855 0.70326483 -0.2321537 0.7024764 0.23362613 4.167858 -2.3288198 0.9527179 0.08884317 -2.239504 -2.4045632 -0.9792908 2.0333622 -1.323104 1.3850756 -0.6705371 4.1104927 1.7797048 0.118520714 -1.938422 -3.6395326 1.6675586 -1.5900283 -3.2528687 1.6477352 2.515712 1.7297187 2.071935 -0.6463506 -2.269112 -1.9421949 -0.37577927 -3.1168633 2.2975066 2.620214 -0.19014052 1.1549326 0.1944353 3.5116599 -2.1811888 -3.1279428 0.8096885 -0.8362435 -1.5443789 1.4945893 2.6134267 1.6646202 -1.8897974 -1.4697733 2.6270208 3.6401935 0.71132374 2.9408002 0.8763535 -0.6627902 -3.4857697 -1.5992283 -0.7581409 2.2318335 -1.6403795 -2.244291 0.5192631 -1.5410683 0.41134465 1.060663 0.26679742 -0.7997044 1.1372557 -0.5491527 0.92187154 0.17529759 -1.0954583 0.39589125 -0.7281475 3.9911823 0.063712634 -0.12356089 -1.4091533 -1.3197777 -0.15897669 0.06348708 -1.2465079 0.71992433 1.9668727 -0.2470727 1.0690564 0.34655035 0.36182398 1.2992265 -1.4376332 -2.507892 -0.40326774 -1.9821804 1.9184573 2.4240685 0.5269563 -1.585135 2.4897058 1.439012 -0.35747886 -2.232574 0.95009005 2.0227013 -1.9160795 2.1476223 0.71653295 -0.58916056 0.20847586 0.4048562 -0.95166844 1.2838613 1.1167097 0.50286466 0.6136796 1.3438199 1.0340891 0.8206841 -1.3229882 -0.11505743 0.4464666 0.43731192 -3.7016406 -0.058414377 -0.12418658 -2.3303337 1.7487417 4.7665935 -0.136426 1.8911245 2.6041121 -0.52710545 2.0288663 -2.1666183 0.31015557 2.4250324 -0.20280206 0.8807181 1.5486064 -0.43499815 -2.4890609 1.088224 2.4687202 0.67666876 -0.03125024 1.1718746 1.6503541 2.1059022 4.2196145 -1.9220204 2.1999035 0.74625826 0.18710043 0.522949 0.029775577 -1.0993001 1.7907528 0.52269155 -0.03291046 -0.3860847 -5.878357 1.0809712 1.7397177 -1.0372279 -3.2282774 0.028794836 -2.69309 2.7421565 -0.526851 4.1491795 3.259819 1.0993161 3.2423956 0.9711388 1.6677077 0.24698782 1.391252 0.2554413 0.91298926 2.3485956 -3.5420508 -3.6274276 1.6284148 -0.5677418 -2.0418558 1.3642678 0.9317395 -2.7584047 -2.0245516 0.14585704 1.5987887 1.7205325 4.7231836 0.6117174 1.4720002 0.27538404 -2.0743275 2.5241725 0.89986205 1.6439972 0.77091044 2.1745543 0.18987708 1.2663312 -0.86747205 -0.79916334 -0.93752605 1.3641205 1.316431 2.2605443 1.0395794 2.1649046 1.52387 3.4707756 -2.6376295 2.1855707 0.18739855 -1.7162418 0.01478545 -0.6614563 -3.9587767 -4.0475335 2.0078506 3.213537 -3.8255072 -0.13735932 -0.69015175 -2.1336708 -0.27669317 2.4177272 -4.748154 4.1740093 -3.4737926 -0.30429983 -4.156316 -3.2104688 1.4002836 3.8371778 -2.366728	Cobalt chloride hexahydrate is a hydrate of cobalt chloride containing cobalt (in +2 oxidation state), chloride and water moieties in the ratio 1:2:6. It has a role as an allergen. It contains a cobalt dichloride.
46173284	9.906555 22.252092 7.514896 -10.761683 6.3126173 -24.835508 -6.9757576 17.187866 0.7186435 16.619987 21.93975 -16.165228 0.589435 7.19203 5.8876886 -12.933657 6.8149915 3.0652654 -35.13934 11.371488 -21.58747 -18.315674 -17.475834 -21.384388 -18.548233 11.045664 4.7585053 22.346834 -11.006523 -17.957464 -1.0853779 -5.473528 0.74410415 17.600391 24.627773 11.521654 2.8280084 24.373817 -0.8813354 8.445148 -12.684483 -6.435682 -4.349655 -9.086408 -21.676657 2.8849828 7.6927023 0.79423445 -5.2527733 9.302733 26.135588 1.6124017 17.650364 13.504876 19.633389 -9.520958 2.639441 -2.402188 -8.713436 -13.898175 5.776534 -17.018072 8.082779 19.531023 0.28596383 -0.19796968 7.942629 0.5400168 7.8781786 -2.7313528 2.0415993 5.6842504 -21.309889 8.606638 -2.7817895 3.8993967 -18.981913 11.221341 8.135518 6.3053775 -10.861235 -10.49212 -0.1712907 12.565943 3.290892 -2.3878605 12.535695 8.825004 21.39207 -12.886801 -2.610085 2.2930818 10.879194 1.1119374 -8.592028 -0.29276994 14.964364 -1.1558577 7.954549 6.6411605 11.814556 10.101482 -13.111209 -1.5947852 -7.863507 0.49359107 1.4479733 -1.8921609 10.852371 25.4704 -20.757368 -2.6575563 -17.507908 -4.5643325 14.527539 1.3562299 -6.0640593 3.1979423 17.547075 17.79023 26.873976 -2.1791513 -23.41392 -0.22456355 15.70382 -33.072052 31.883251 22.459743 -3.3062859 25.692572 18.719183 -5.129793 -18.814243 19.264547 27.887545 -0.48053867 10.379477 0.16420469 32.109653 16.473835 -3.040872 -5.6269073 5.2999206 18.63142 30.99532 -30.371805 -6.576441 31.325554 -26.508026 2.3518617 14.251847 0.7378584 -27.135292 2.7868607 -7.2965884 5.925745 18.034828 24.899563 29.984726 -11.621418 -19.256687 5.708745 -21.491293 -14.057483 14.524527 -11.044779 26.95255 17.362507 -20.351238 2.9947104 8.254761 16.277945 9.880444 -5.4311123 0.8565531 -6.0652966 29.541746 11.210579 -4.1105886 -10.371832 2.0389204 1.1762723 -8.892141 -2.9722672 15.595034 2.343274 -4.6648173 -3.5270998 6.1681275 4.1367064 14.490195 19.557228 1.4483755 -3.7391164 -6.585942 6.7498198 4.845903 -0.32858986 0.4252612 -0.098768294 -10.564555 -10.133388 12.46107 17.446217 4.2124968 0.26163736 3.0887449 -4.5645385 14.135058 12.041143 -0.775206 3.8961785 3.941837 -2.535203 0.8193961 8.177677 -4.9817715 3.9321053 17.042885 -2.6731853 -4.678343 -2.8556516 -12.2717905 9.308872 -26.021412 -7.904499 -7.6859183 -1.4610273 -2.1074388 1.3389535 0.26810768 13.626822 -6.8195477 -9.567742 3.0349383 2.0359235 24.381712 -6.1844935 -5.1768494 -6.542163 6.1217175 -1.3644279 0.22904438 -8.413824 12.887411 1.889674 3.2656229 -6.219022 -5.6699963 6.1144876 18.051786 7.3527493 5.3531146 1.0577137 -0.27525365 5.2273793 9.97812 -21.449272 -9.715884 -7.726792 1.4537356 -10.767424 -4.6274295 -5.8446097 9.260284 -3.040199 7.824416 0.6107421 14.711668 -7.6901345 -3.3559198 4.449575 14.425177 0.8561475 20.507399 12.214533 -1.5439742 -13.014122 5.424213 0.42267227 -1.3242027 -4.662487 -11.377131 0.34294873 18.041044 -3.9701862 0.4995864 -10.247847 11.612105 0.0113082975 20.00098 2.2891333 17.205399 -6.433808 7.0096836 -17.731926 -0.64402604 9.762705 6.596228 9.158387	(9Z,12Z)-hexadecadienoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9Z,12Z)-hexadecadienoyl-CoA.
221580	6.1785355 4.46412 -1.6063263 -1.8956896 -5.08598 -1.1905048 -4.8862033 -0.28718203 -0.17571932 7.336501 7.5744905 -5.69443 -0.27208382 9.917244 2.2109146 0.17547399 12.805133 -1.6804442 -5.424787 4.9596243 -3.6775222 -7.2876306 -7.797784 0.036945194 -7.253553 1.1207664 -0.11298864 12.468826 -1.2378612 -4.896158 1.37083 1.0887525 -1.6449714 5.7873 9.655864 -0.023616165 -0.009815671 4.0687284 -2.7894785 0.84749895 -5.840347 2.0236268 13.266004 -1.5558555 -1.6356465 -1.5748847 1.7400953 -2.261331 -4.2276664 1.8062825 6.1794424 -4.583235 2.9143972 1.6282442 0.6633521 8.900917 -0.9451601 7.4525785 -0.8690664 -0.20466584 6.875816 -6.341633 -4.0313106 11.241941 -2.4527018 -1.5798059 1.7912867 2.2171292 3.4463608 -3.1455297 -2.8000312 0.5415456 -5.3239326 -2.277671 4.068587 -3.5469468 0.0045571625 10.262721 4.492763 5.4649453 -3.3404956 -2.1953623 -0.56653404 7.939442 3.1324315 -5.25365 0.28834206 -4.567195 10.331401 -3.110537 3.2356396 -0.5469697 -3.5154753 3.3422306 -1.5776079 4.5734935 -1.2458178 0.7479267 -6.035015 -1.6170337 2.147735 -8.909224 -5.777736 0.9759806 2.7660265 5.058343 -5.9141827 -7.8211536 -3.295778 7.5475874 -5.3607597 4.0488954 1.7971432 -0.7313608 4.4799743 -4.0082583 -1.2507641 -2.605678 5.0289607 7.3846893 1.2105312 3.3833797 -2.41442 -2.400876 7.5092874 -7.9880686 6.692146 1.3247304 -1.9490603 5.7051077 0.23885006 0.3377192 -9.631127 1.3810571 6.890623 3.2599087 3.127327 2.5121913 8.922623 5.6458287 -4.369945 -0.0393254 1.7282958 4.651855 0.37568662 -5.9049063 -6.637392 5.324029 -2.4609053 0.1862788 -6.271674 -1.6983098 -5.694218 3.2102988 6.1231112 -1.9770695 2.1771874 4.821971 6.12944 -2.7943912 -3.56127 2.3174896 -4.833374 -2.4156983 -9.86694 -0.15813172 7.0576305 2.303949 -3.497553 -2.975095 -0.35217646 3.5666087 0.06688699 -0.49058497 -2.2755222 -2.0082462 -1.2433047 4.4603934 -1.2792755 2.847052 -1.8976676 3.2357068 -5.7281613 0.15604839 5.5813303 -0.10665411 -6.60263 1.1825889 1.2482017 1.4784529 8.101698 4.2093673 4.497292 -6.0417414 1.9857241 1.7072517 7.7495236 -2.000065 3.0501008 3.0454593 1.7440037 1.9026783 4.8293424 7.1520505 1.6064312 3.079399 5.1192946 -1.6535361 2.5870492 5.089903 0.42609584 -0.006588906 -4.108456 -5.907688 5.06926 -0.1652909 -0.32090423 -5.6532197 1.5408574 3.899958 5.6862597 -2.4422727 -5.026247 -0.36813238 -1.1935441 -5.867116 -2.077116 1.2465198 0.5079264 5.5581136 -2.0432646 -0.5073912 5.22051 -4.0064044 2.6890721 3.217419 2.5394855 -0.385354 -2.1206026 -9.05578 -4.169375 -1.1027154 -4.437075 1.1230291 -6.9774275 -2.1365561 0.10285282 5.183069 -4.268874 -3.3715584 2.0766208 2.447629 -0.23557755 0.48822147 0.63149107 6.741406 5.204883 -3.724553 2.0473769 -2.4008758 -6.6560044 1.6843019 -5.8762927 -1.8725966 -6.0880938 -4.7190967 3.060948 -1.0304072 5.532181 -1.0666862 -0.7554153 -0.74515253 -2.5096538 10.092714 4.2384887 -2.8408961 -2.3965347 3.3278246 -2.9263084 -6.605291 -11.460884 -2.8344336 -1.7796333 0.6717057 -0.6852225 -5.3738995 -9.748045 -0.70986784 7.5366898 3.65648 4.978732 -1.3611127 9.929339 4.0980153 -3.152463 -9.084219 1.4873304 -2.5883896 1.2286347 6.4877152	Sandaracopimaric acid is a pimarane diterpenoid that is (1S,4aS,4bS,7R,10aS)-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene carrying a carboxy group at position 1 and a vinyl group at position 7. It is a natural product found in several plant species. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a monocarboxylic acid and a pimarane diterpenoid.
132282486	10.553399 22.739256 8.485127 -13.079484 7.6735263 -30.918974 -6.4800715 19.4195 5.319419 16.880117 20.679125 -18.156294 -3.3092096 8.343609 6.29426 -12.085029 6.4694667 2.040611 -43.621754 14.355659 -26.022701 -25.266582 -21.16548 -26.909409 -22.213264 14.26075 5.11514 26.481323 -11.7271595 -19.038143 0.3513198 -5.4877863 2.338658 20.97041 30.400063 12.141696 -0.9995879 31.38558 -3.0633953 8.633903 -18.296432 -6.744812 -3.6741445 -8.440674 -22.821634 0.7105002 6.1153197 2.0722132 -4.493815 16.397144 28.796015 -0.91142255 20.107504 12.148434 25.072044 -10.577719 1.9078712 0.7761854 -8.754527 -13.514192 4.918328 -19.31165 8.287198 23.85552 0.86616975 -1.5464494 7.532667 2.4121284 7.9589376 -4.7501206 0.6215727 6.83212 -25.438046 13.561793 -3.0758805 1.0497483 -24.403522 15.472872 7.4445186 8.484175 -17.878729 -13.957611 -1.1527898 12.916939 5.779293 -4.276058 15.845232 9.742565 26.495714 -14.481991 -2.685976 4.2429914 11.244451 1.6718446 -9.002733 -2.642781 17.35626 -2.7319782 9.581719 7.954896 16.531054 11.316162 -16.639286 -2.3394036 -4.925839 3.5050414 1.3483213 -2.6536105 10.779881 29.806059 -24.272423 1.1067722 -15.562957 -4.054758 21.811203 -3.9814608 -6.0274615 4.333153 21.568535 21.376457 30.355764 0.23264182 -31.556864 -2.2541394 16.749178 -41.414013 37.248806 24.559679 -6.36606 26.830639 19.86276 -6.2107577 -24.1989 25.373169 34.347137 1.3005447 14.327661 1.0234244 37.62029 19.30642 -7.3137746 -4.727795 4.852825 20.357044 38.583878 -33.880463 -11.369767 39.750908 -31.463163 3.3406231 19.23936 3.2072525 -27.726786 3.4423168 -10.235773 9.320857 25.65408 29.828356 37.211117 -12.90531 -25.473495 4.962041 -26.172413 -15.564858 15.877781 -10.745037 36.559273 22.3728 -24.347328 3.8488932 12.23953 21.539404 10.447934 -7.30883 -1.2492218 -7.848767 35.843155 15.742509 -8.634739 -14.501322 -0.13643639 1.08707 -13.7265215 -2.4940012 16.425339 2.7238731 -4.194553 -5.639771 7.4736705 5.924904 17.873756 23.588778 0.85804635 -2.5315838 -6.898876 8.666612 3.899153 1.2096127 2.6417418 1.4210738 -13.629492 -10.718875 15.716093 23.330595 5.929543 -3.1754627 2.3551912 -3.703288 12.225632 14.426831 -0.3497899 1.2284061 1.262085 -5.658517 -1.8759142 12.012145 -8.259768 5.4394784 18.402102 -4.5235224 -5.06471 -3.8994548 -13.050812 12.152505 -30.187378 -11.182366 -10.793326 -0.33887702 -1.527859 4.396379 -1.3897213 14.967814 -7.8660917 -8.913734 0.23962049 1.8097597 29.712788 -4.9623747 -8.666431 -6.531045 5.284252 -3.880739 0.19992566 -9.1623125 17.1594 3.655604 5.405015 -9.118164 -6.2133255 3.8913424 19.115803 7.318543 3.9429004 3.4987226 0.109553196 8.183017 10.333194 -29.601383 -11.618301 -6.458229 -3.5216477 -12.923235 -3.4575734 -6.8476763 11.174677 -5.8582077 8.802052 -0.67665803 17.650404 -8.545866 -4.951482 3.4715116 15.4706335 0.09283084 25.489908 16.955324 -3.5480049 -18.541162 7.070472 1.48584 -1.3423914 -9.302778 -10.959973 -1.5261236 20.335775 -8.698882 -1.8601531 -9.696716 15.846946 1.1089844 21.139639 -0.08357461 23.18521 -6.084962 7.7497993 -24.926353 0.98172975 7.5180664 10.21755 12.569255	Oscr#33-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#33-CoA; major species at pH 7.3. It is a conjugate base of an oscr#33-CoA.
102515514	0.760787 3.3494873 -0.88069534 -4.0925426 -0.3752753 -6.8228707 -2.6585817 3.7640185 -0.9264737 2.3221068 5.3570623 -7.105883 0.21315977 2.0138314 0.26013342 -2.0186553 0.5830017 0.21440092 -7.654588 1.8078476 -4.6822243 -5.710005 -1.8702064 -5.10652 1.3149916 0.8221313 1.3875902 5.0586743 -1.5237633 -4.7835407 -0.5656147 -4.304344 1.5033481 3.934249 2.1057763 3.8600938 -0.17451894 3.1673026 1.018352 3.7207823 -2.2386281 -0.9699845 0.34383336 -3.1104693 -3.1487026 1.411134 3.5692582 -0.56102717 -1.230832 4.5336003 5.7169957 0.056287676 2.3787935 3.279143 -0.052141532 -0.92853343 -0.47689122 -3.8917036 -2.6950252 -0.90526116 -0.3161818 -1.2766932 0.85919505 0.18929324 -3.7753015 2.0223918 1.8501002 2.4034371 -0.25818968 2.6070507 2.1870313 1.5579574 -3.3515167 -1.1310446 -3.1362932 -1.1454006 -4.542888 1.9038776 4.47001 6.4481726 -1.6462073 -4.6583376 -0.9194758 1.9066651 0.6543554 -2.7658453 0.32651314 1.8896528 2.376394 0.44623867 -1.5682408 -0.94414777 -1.0968213 1.5082089 -2.1090934 2.6595988 1.732588 -0.49170566 -4.5203133 -0.94248164 0.39314353 -2.96658 -5.194521 -2.3996267 1.4212881 -1.3167621 -0.082727835 -3.1534324 1.0494027 0.13894665 -3.1703594 -2.3539875 -3.2658446 0.30357575 6.056157 -1.453342 3.5686038 0.31589293 2.4538581 4.060685 3.5145636 -1.5637267 -5.061892 -2.4312046 2.4669836 -3.8750558 6.0497966 5.303439 -0.9497818 0.86374813 5.2341385 0.93626124 -5.8483095 2.345187 4.2279286 1.3191402 -0.27432632 -1.8798229 5.9566555 3.111375 -1.0445498 -2.4266 -0.82179296 4.5004435 7.4400153 -4.8686037 -0.06624372 3.7043483 -3.500582 1.0515143 3.6974297 -0.13042313 -9.546872 -0.8036069 -0.50666153 0.96168953 5.731037 1.7710713 0.63625973 -3.0993505 -3.309086 0.6180377 -1.9854134 -3.9949138 3.461328 -6.305068 7.2727175 3.7468328 -3.7181745 -0.24465978 -0.86379 1.5976655 4.6528945 -1.3965265 1.8886235 -1.1688333 5.165197 2.2690206 -1.7288483 -3.6178071 5.8369207 -1.0280678 -4.1690993 -1.9581542 2.8267453 -0.9685128 -5.1113524 1.9061382 1.6373688 3.0346005 5.6485915 3.8345459 -0.13186502 -1.2646278 -6.905751 0.3633418 0.2908133 -0.32982466 0.33729973 -1.3370235 -3.6114872 -4.4284415 1.4425052 2.7900586 0.096797474 -0.077860504 2.1937392 -1.1752608 5.230798 3.3008747 -1.951061 3.4543912 0.16380036 1.8506786 2.306595 0.07994333 -2.598573 1.607939 0.82209843 -1.9622122 1.2114735 -1.3156879 -4.5862193 0.9352335 -7.305621 -0.49905074 2.1503177 -2.0808144 -1.8435866 -0.45806232 1.9776375 7.2001467 -2.7986267 -1.4203994 0.57663685 0.46987066 1.6210504 -1.005824 1.2930915 -0.05030085 2.466156 -1.9631017 -2.231125 -0.1606825 0.63246477 -3.6031039 0.2502402 2.3273485 -3.1935513 3.0189948 3.0131204 4.0278363 1.1122618 1.6174603 -2.8186343 0.37441194 2.6182523 -5.975138 3.234715 -3.149468 1.2415423 -3.5927005 -0.5465321 1.117986 -1.5842099 1.5639796 1.5490285 1.7063116 3.0874953 1.7954457 1.0346725 0.80946803 2.3406084 5.744541 6.3061476 -3.2848475 3.2279148 1.3982198 -1.6746019 -1.4397383 -4.252854 -3.3371549 -3.6141434 1.7766907 3.7844844 -2.8772843 2.1130807 0.70925725 3.028599 -1.5621879 5.471482 0.7631457 3.8359728 -4.0375504 -0.34731612 -5.424181 0.6492592 0.46916696 1.9075128 2.0830815	3-hydroxy-4-methyl-D-kynurenine zwitterion is zwitterionic form of 3-hydroxy-4-methyl-D-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It derives from a 3-hydroxy-D-kynurenine zwitterion. It is an enantiomer of a 3-hydroxy-4-methyl-L-kynurenine zwitterion.
135885220	3.740224 5.942534 -2.4414172 -6.0061755 -0.022283137 -11.624706 -12.482868 11.9598 -7.529682 11.752321 20.992325 -18.097622 1.5387326 15.654465 10.876476 -14.006362 8.29115 3.1303015 -20.976406 5.4827166 -13.373549 -8.620058 -1.5045569 -14.022052 -2.403623 -0.027810331 1.8127695 16.737753 -15.305424 -12.803241 -4.9732723 -3.4034157 0.3568265 13.637688 4.3958755 12.105154 1.5186179 11.286193 -2.023889 1.3988032 -3.0853717 -4.221617 6.3851824 -7.163534 -7.2349405 2.8309276 15.768473 -7.7947855 -3.5116086 7.5071545 12.451618 2.902732 12.327898 11.739266 -3.6470184 4.627702 -7.78816 -5.0278654 -5.354714 -5.4538703 6.7461495 -7.5105195 -3.0010052 6.2497725 -2.7671137 0.51848775 5.3014913 1.7487907 0.80793124 1.5435538 7.2639465 -7.1796865 -6.217684 2.4857502 -3.7571244 -6.7255187 -9.427223 16.474703 18.926147 14.168335 4.6752124 -5.3780465 -1.0628668 9.932027 0.9751499 -1.6879293 -4.181777 2.0251331 18.239384 -5.828224 0.721191 -3.525867 -0.61650085 -0.28983796 1.1247616 6.032115 9.090221 -0.41263926 -6.0405927 9.090961 -7.420541 -4.620684 -10.570481 3.5793552 -3.0905032 6.4960194 -1.7825797 -6.4694133 7.407581 8.818415 -18.717886 0.9111416 -10.328163 -11.094558 5.1215224 1.3307427 -0.95570296 2.3626146 1.0607196 23.483316 13.939328 -2.4746478 -5.895461 -6.723784 13.035457 -17.116903 15.43175 9.245971 1.1098621 13.099808 11.664434 -8.967011 -10.708051 3.7043731 11.478633 3.5197532 4.676217 -3.9309947 12.633802 12.857348 -12.9073305 -0.8408202 2.5351377 5.0490847 21.861238 -15.304058 -11.676473 11.564553 -10.105294 -0.8457744 11.451943 -13.997311 -15.951535 1.0608765 -3.086703 -2.0295792 2.6514342 5.949711 10.764577 -5.5431957 -3.927722 3.7503407 -12.669819 -3.734284 12.216436 -2.6052847 14.957728 11.556559 -9.396799 -2.4845445 9.857824 10.360787 6.5906973 -0.61581403 1.8277372 -0.7967582 17.861801 9.921698 -10.990984 -0.53914297 9.918918 5.072533 -13.070683 -4.386587 6.30488 4.8768754 -13.393273 10.200298 0.094729654 3.447593 14.082747 9.662607 1.8552691 0.396883 -3.162068 -3.6688638 7.3087378 -0.41139856 1.9241787 0.41170502 -1.4592483 -17.366138 6.2071176 8.6142025 -2.7981613 3.3139238 0.29452777 -7.394851 10.295021 5.980725 -6.710269 13.261116 4.4828224 0.19340384 10.793395 -1.6221247 -1.5883248 -1.0313559 -2.4048936 -3.2463653 0.97981375 -8.186961 -16.366333 -2.1692305 -13.568517 -3.7764952 8.817036 -3.3364053 8.105805 -2.48352 5.7462916 18.794592 4.690932 -6.0273266 -0.60725474 -0.38820997 4.640988 1.4115406 -2.3870337 -7.9983635 1.7735986 -9.816517 -6.793956 -0.107537 -2.6321673 2.462026 15.43856 -0.6911614 -11.231735 5.3375764 6.287823 15.0100155 11.301429 -1.4507647 -10.455914 -5.212208 8.603565 -4.891527 -3.7409716 -16.9053 6.974716 -8.812464 -7.700695 4.7240767 -7.7153254 -0.9419315 2.883382 2.0903025 7.5960894 7.957645 3.1247008 -7.901232 3.7546077 21.331459 16.696035 -2.2040582 1.79128 9.543293 6.515847 -6.3882422 -19.739447 -6.052654 -9.9502125 10.313045 17.923193 -4.5648 6.0263786 -2.9897869 17.812714 8.313687 15.226833 2.9848526 17.35765 -5.5696282 5.3882813 -10.594582 1.5212592 6.143975 9.27638 7.289974	DY-631(1-) is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.
52950914	0.27008134 3.0192356 -2.8539774 -3.8404865 -6.2065535 -8.994629 -5.023527 2.5305498 1.0856507 5.7010827 8.863527 -7.218188 1.8481238 13.386581 7.8720555 -2.2715561 12.844024 1.0072745 -16.058075 0.32754913 -0.86733854 -11.873529 -1.9525756 -5.6462646 -1.8222036 -2.625507 0.8538716 16.253885 -3.364995 -4.4053693 0.43166044 -3.6124294 6.133992 7.2291994 4.5268044 4.6685343 2.4676597 3.6951282 -1.5755212 -4.4002886 -0.27534485 2.4848688 4.569011 -11.990158 1.328017 -4.261224 7.7994547 -3.652057 1.7639467 7.7647686 7.7867303 -3.7703683 8.209316 6.2933846 -0.2180208 8.82766 -9.697907 -2.7434843 -2.1916733 -4.2018986 4.227959 -5.7423797 -3.7190847 9.108046 -2.4784496 -3.3726594 6.2069716 3.4445517 0.3509373 4.4346914 2.3291953 -0.34473294 -4.4332886 2.5987523 1.02699 -3.0203671 -8.544456 13.05745 10.606702 5.4679756 0.5968869 -2.3770638 0.60958374 4.867307 1.9679561 -4.756765 1.5954318 -6.1568556 12.605908 -4.3500004 0.24692655 -5.2096977 -0.5768399 -0.48353207 0.4587751 5.4357643 3.4969127 4.7111835 -4.391063 -0.68097645 1.2424417 -10.536448 -10.016746 -1.9548788 6.4598837 5.0146174 -2.8193383 -3.3778927 3.1505208 2.5945094 -6.828177 -1.3158549 -3.4821284 -4.047682 8.476822 -4.5930033 -0.7290486 -1.8752475 5.303051 12.243031 3.7526245 0.97452927 -2.0968738 -0.72301966 8.473489 -12.629064 8.809304 7.6494975 -5.178443 8.470455 2.4291127 -0.069782406 -13.346354 2.564999 15.7164755 6.7635026 -0.8343926 1.1420361 9.132993 11.782541 -6.5906415 -3.599985 -1.8064716 6.7911644 9.933084 -14.021888 -5.8642483 1.569168 -11.4999075 -0.044083804 3.6782343 -4.3731112 -19.957876 7.443894 -1.0654732 0.5321964 5.7907043 3.7704759 2.2654464 -8.735625 -4.191288 2.7561119 -2.4028502 -8.242804 2.8339972 -1.0611706 14.305024 8.561003 -7.3115945 -8.62891 0.66622794 10.026055 6.396143 -2.6880548 -2.0250626 -2.966041 6.988529 6.665033 -4.5810676 6.5350266 2.0230048 -2.907221 -13.552887 -3.7581275 4.966138 -1.5659404 -9.0112705 5.2772956 0.56276107 2.567507 4.84037 1.9905161 1.7080295 -0.13788395 -1.5705373 0.94947547 9.888907 -5.153903 0.15963003 2.633672 3.0990605 -8.429367 3.007532 6.7358346 -0.556814 0.24130939 1.2637742 -6.4195204 5.919841 1.9954572 -0.45638156 7.176856 -0.9343781 -7.0575857 5.459887 2.2122624 1.4029348 4.013648 0.64738077 0.22663927 5.4170055 -8.384953 -6.1994867 -0.6271012 -7.7439685 -4.0468035 3.3526769 -2.4213197 4.540454 -1.5629083 7.037431 8.645874 5.969116 -1.9962393 -1.6777725 0.009982049 -1.7078569 0.66574544 -4.254113 -10.304955 -0.075669326 -4.676966 -8.593247 -0.2760139 0.007951185 -1.1597039 2.2527416 0.58124465 -5.6824822 -1.0356238 4.128256 10.288914 3.4244175 3.7307813 -3.9966133 -0.8150253 4.1722484 -5.4731255 0.5208186 -5.222707 -2.8682518 -6.130184 -6.329461 2.5077055 -8.9636545 0.79571414 2.519505 1.6047746 3.2404342 3.1476355 4.347681 -7.069173 -0.7378593 15.435011 10.479099 -2.6174486 2.1470888 10.74233 -0.25354683 -2.1075025 -18.8044 -3.1532679 -9.565062 7.8821015 6.866111 -7.7942677 -4.036502 -0.50266314 14.545857 6.0457754 5.192174 1.4441946 15.119155 -1.5203313 -1.1711394 -11.609243 5.535203 -0.7872225 5.627164 6.8539305	Nigrasin D is an extended flavonoid that is the 2R*-diastereomer of nigrasin C. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
25271881	-0.033679962 5.0205274 -1.852713 -1.0784256 1.4352235 -5.1200075 -8.279201 0.13319746 -3.040943 0.66679364 5.311218 -4.092461 -0.016648225 8.4250965 4.5555415 1.382519 3.2153802 1.8874531 -6.052088 4.5996375 -3.135936 -1.3931816 -2.537366 -5.527569 0.5881188 1.1645988 -2.4087367 8.281562 0.02206169 -2.6696134 0.5569418 -2.64313 4.5899754 3.9875603 1.4098918 0.9697348 2.2368786 2.8741274 -1.2929356 -3.545887 -4.754959 0.66198736 5.1196938 -3.0979059 1.8964487 -5.620443 6.3381457 -5.379579 0.038686715 2.821953 5.061547 -2.7632887 5.2789216 1.3279767 0.042767078 2.1511126 -5.9497743 -1.1414982 -4.2360253 1.5189409 -1.2698636 0.696357 -4.259995 5.043023 0.22490883 -0.49194223 -1.2950877 0.7380359 -1.941144 1.7842965 0.009429872 2.4315135 0.7606266 -0.24236475 0.42724192 -2.9951117 -5.4595327 7.83087 7.6401987 5.5040836 2.9451861 -1.6950111 1.3366703 1.6555514 -2.2637076 -4.3038454 1.3254889 -4.9834795 9.991335 -1.7755091 0.13637672 -5.627955 -0.9749974 1.3339193 -0.95170605 2.0168025 -1.9538447 1.8739595 -5.865185 -0.99726367 0.45637202 -6.445766 -7.3613396 -1.2568079 4.7768316 3.313803 -1.511806 -5.103206 1.041177 2.859608 -2.03851 -3.6881516 -1.1361716 -2.9085143 7.23559 -6.195222 2.28363 1.8489178 2.3220356 5.8802414 1.2884979 -0.31367674 -3.4572287 -0.14595877 9.28925 -8.298822 6.1643696 3.3784237 -0.99369323 1.4019557 2.3568227 -0.37896731 -8.824501 2.7198236 7.2669725 6.42837 -0.0154646635 -3.4003878 0.4882956 4.857245 -2.1719952 0.69399667 1.6441518 1.9413818 6.431705 -4.8814273 -2.1054769 1.3855292 -6.652055 1.941375 4.8157334 -3.756625 -9.551149 0.9525917 0.41148126 -0.53084195 3.8399591 -1.8706322 -0.29983643 -5.886588 -2.0637972 0.5182912 -4.4720683 -2.504533 1.7350609 -1.2460529 9.733118 4.4314985 -3.3960629 -3.6157677 -2.3716514 0.33992302 5.647503 -1.8704777 1.3925376 -3.7903728 1.7744718 1.5806887 -5.2339926 2.3533792 3.3756278 2.2768505 -7.0207253 -3.9947252 3.9221814 -1.048604 -7.0303717 1.8056011 -1.4207041 1.0907681 6.8671274 -1.7372848 -0.91872126 -0.55514526 -4.444207 -2.0501173 3.9311543 -2.8561525 0.6155521 1.9148289 5.110355 -8.653241 2.6663556 2.065947 2.9043393 0.32193494 -1.4712906 -1.486251 2.8264375 2.6005788 -2.3167458 5.2586627 2.2876227 -2.3618162 4.6838145 2.5006561 -1.0895474 -0.1501976 -2.9201105 -2.464082 6.1909966 -9.840777 -4.9787683 -3.6035542 -4.4258304 -2.681525 3.8062115 -6.2612724 3.2776432 -0.8911379 4.2550344 6.26657 6.6951275 -0.37815112 -1.0617741 0.95326746 -2.37436 2.3578172 -2.5444334 -0.8881285 -0.7886287 -7.5790243 -4.762149 2.4483478 -3.9488513 -2.7618957 4.7994223 1.4451753 -5.2984667 -0.8055334 1.3858032 8.027707 3.9242911 0.07152264 -2.8111284 -0.15390572 4.617053 -4.490365 -0.14104313 -5.873066 -2.2185986 -0.59629494 -5.3835173 0.26766497 -9.307234 -2.8063226 -2.4790592 0.022099748 2.0283625 5.172617 2.3107111 -6.2365103 0.0070943832 10.289911 9.922997 -7.148336 2.6748507 6.51913 -2.4047196 -2.315683 -11.052954 -7.724755 -5.0463424 7.129412 2.5936034 -3.862727 1.6127367 -1.9639663 6.256196 1.1233968 -0.3788666 2.7909524 7.0264153 -2.0191193 3.924805 -2.4271457 2.9149718 -1.3904893 0.64827764 3.937943	(R,R)-asenapine(1+) is an organic cation that is the conjugate acid of (R,R)-asenapine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R,R)-asenapine. It is an enantiomer of a (S,S)-asenapine(1+).
54724344	1.4142774 3.783365 0.64055705 -3.1456568 -3.238961 -5.897501 -1.360839 2.1238184 -2.3671227 2.7156568 2.449984 -3.3394349 0.70481163 -0.6284573 -0.6684065 -3.21686 0.47220853 -0.39966816 -4.34053 2.5125797 -3.791667 -4.7501855 -2.243145 -5.625039 -2.539454 2.1507087 3.2122135 4.480856 -2.2194557 -4.6490707 -3.0392165 -3.4273036 0.28455737 3.7824612 3.578758 2.9558642 -0.025833622 3.5537956 -0.064621106 5.7588563 -2.1049392 -0.73669595 0.8491295 -0.14288336 -3.8009725 1.8025343 -0.20236316 0.295887 -2.4211607 1.2943623 4.8443737 0.8647535 2.48248 3.7725456 2.8090203 0.5020898 1.193126 -0.56081295 -0.4744554 -1.0989829 1.290606 -3.6531787 0.6965584 2.8233109 -1.735535 1.6063142 2.7981288 -0.15133056 1.7953237 -1.3759506 3.4291239 3.4685566 -4.588068 -1.3483374 -3.5938315 -1.3590102 -3.5846426 0.6689737 0.4638968 1.7527692 -2.727828 -3.6228607 -0.61056316 1.4056519 1.8879931 -2.7470248 -1.4881581 2.9327753 1.4550352 0.4758908 -0.41235262 0.72167933 0.556033 1.5552145 -1.3087726 1.6613665 0.8396756 -1.5158049 -2.4333897 -0.22277847 2.8495264 -1.3954635 -3.4963527 -3.7922983 -2.148081 -0.05024346 -2.595146 0.021115668 0.5219765 2.2436423 -1.2617601 -1.0392903 -3.9575434 -0.7939876 0.88619876 -0.5472364 0.6171791 1.6545714 1.9111991 3.301246 3.5671084 -0.9869078 -1.3250315 -0.94695413 0.17154376 -3.129449 3.9935005 5.2015576 -2.0419252 0.8875394 3.5909562 -0.46336845 -3.7023895 1.2403235 3.5031211 0.16345157 -0.2501921 -0.8944211 7.661768 -0.112493254 -0.63748246 0.19330484 -0.5296674 4.561242 4.916272 -6.5721498 -0.7271831 2.2887197 -0.27803147 1.2637562 -0.49084318 -0.60007274 -4.933931 0.42085332 1.5070957 0.25900647 4.0594196 2.8964942 3.8575182 -0.48967904 -6.357168 2.3696773 0.48671523 -3.0602615 1.2081407 -3.8722374 4.606695 2.7629263 -2.8074183 1.8017546 -0.58820033 3.1389327 1.0856957 0.6344927 -0.36089146 -0.5072468 4.8527746 3.9012778 -0.6420694 -4.5927467 3.606947 -1.2263135 -4.9218984 0.9197202 1.7243096 0.31665546 -3.8018425 0.7696525 1.9756145 3.0786808 3.8101594 5.086034 0.7557038 -0.9125789 -2.22877 1.7703873 3.5332892 1.2619216 0.74799705 -1.2537124 -3.3169065 0.2893583 1.1276093 3.518238 -0.20154312 -1.8406512 2.383972 -0.4383857 3.306619 1.8774109 0.36826766 0.67425907 0.65547633 -1.9211533 3.6788456 -1.3530151 -3.351823 -3.033661 3.3988001 0.19846156 -0.016899958 2.0204194 -2.8774674 3.2901106 -6.2363014 0.12600103 -0.769451 2.6423988 -2.5547 1.711082 0.4675296 1.9392285 -2.0381038 -1.7708578 2.4569764 -1.1674957 2.8974366 -1.7993551 -2.5726955 -1.6857392 1.2383645 0.37544453 -0.9974348 -1.7542791 2.727392 -1.857863 -1.3950702 0.808887 -2.6178463 0.4062719 4.6035166 1.3211302 -1.3199171 2.478844 -0.6719505 -0.90131676 3.8891428 -1.4852672 -0.4406902 -1.798476 1.9733553 -3.921724 0.07552475 -1.5849081 -0.35910738 2.1493118 2.2595224 -0.24237244 2.9480374 -2.5294757 -1.4823358 1.3393099 3.4143727 3.4318273 2.3686345 1.8462248 0.6045431 -0.4676612 -1.502631 -1.0296004 -3.44373 1.7724541 0.1815983 -1.1988671 2.5397255 -0.3752635 0.22772712 -0.36760563 2.0082586 0.89877284 6.4508767 0.5236828 2.6733754 -2.2454772 -0.8584692 -3.416245 -0.049797654 0.5708261 4.768111 1.9463739	2,4-dihydroxyhept-2-enedioate is dicarboxylate anion of 2,4-dihydroxyhept-2-enedioic acid. It is a conjugate base of a 2,4-dihydroxyhept-2-enedioic acid. It is a tautomer of a 4-hydroxy-2-oxoheptanedioate.
11966169	6.389882 20.861217 4.827416 -7.944552 7.8068666 -25.996077 -2.8859618 17.19108 4.1750135 13.918484 16.111301 -16.65743 -0.5026094 6.754724 4.8743854 -9.288511 7.516282 0.7182568 -35.47667 14.109399 -20.829245 -19.930717 -18.744434 -20.460146 -16.200153 9.451283 4.742004 19.964853 -8.955927 -16.124033 -0.267644 -2.1362283 3.7826486 17.548033 20.064573 9.845805 2.3957622 23.821793 0.006295204 6.4811144 -13.659058 -1.3505678 -4.8787374 -8.56504 -22.527441 0.03982134 6.4869533 1.077286 -2.4895926 12.331838 22.17151 0.8053275 13.625617 13.316393 19.632622 -6.942354 3.326998 -1.6769872 -7.5698485 -13.699805 3.6787696 -15.647771 11.9146385 20.289886 -3.7625375 -0.7585095 5.3517227 1.6583652 6.8132443 3.9481971 0.9975476 7.403509 -22.577208 11.168656 -1.1147034 2.5400648 -18.93875 10.86101 6.006645 7.0253773 -10.446725 -10.944335 -1.001012 11.637972 3.1607413 -3.0213957 12.766931 7.635421 19.559698 -12.351696 -3.7147179 0.9642198 9.449035 4.4505253 -5.904936 -0.8917714 15.469154 -3.4640114 7.5493164 5.0722466 11.792499 10.040472 -13.720637 -2.5112894 -4.3250537 -0.967574 1.8439761 -0.28135943 8.4627285 25.17939 -18.940567 -2.4501057 -15.206546 -2.9501069 14.015713 -2.8982677 -2.6376228 3.795632 14.389011 16.525055 20.68876 -0.22759631 -27.422476 -1.6074973 12.161215 -25.935497 31.131365 18.081835 -3.4276588 22.853762 16.936808 -1.3632057 -19.80286 21.696404 29.542929 -0.09673375 9.111964 1.4874324 32.15197 17.007318 -3.4879081 -4.9029016 4.010957 18.61513 30.729572 -27.864286 -8.872793 29.321238 -26.02302 5.186938 17.393764 0.66799337 -25.685703 4.8654623 -9.827273 7.3490562 22.37976 23.854975 29.118366 -12.938055 -18.321 1.8158752 -24.195202 -12.352321 10.931089 -11.249508 32.337193 15.0555725 -17.795088 0.3076939 8.184697 14.898502 12.735564 -5.664226 0.6267631 -6.23562 29.528399 11.603291 -6.512141 -8.594207 2.8445363 -2.6347501 -9.106301 -1.1236188 18.571545 3.5800266 -3.545591 -4.0538926 3.8914423 1.3242997 16.946943 15.751198 3.1152759 -5.2176714 -5.6646113 7.9050317 3.700606 -0.5876042 -1.0016358 -1.9847581 -11.48571 -11.190662 13.641548 17.198227 3.079602 0.44063395 2.7998939 -2.998994 11.599895 13.954852 3.0309658 4.062418 2.6952465 -0.016394138 2.0603046 12.138683 -9.003284 6.701541 15.46642 -2.5115461 -4.854762 -5.11121 -10.573628 10.477237 -22.56006 -8.629814 -7.639556 2.7150323 -1.1681579 -0.040530115 0.21498254 12.940788 -9.795134 -7.4046006 -0.733471 2.5314832 21.609722 -3.797349 -5.77107 -4.772947 6.065334 -0.38180512 -0.8394498 -5.434017 12.932314 -2.0590537 2.4590533 -9.644465 -5.434889 0.86326706 16.937202 7.9874187 4.050596 1.0115589 -2.4104874 7.0960317 6.8853517 -22.518145 -7.5792227 -5.0603724 -2.526684 -12.488671 -4.7639613 -4.1995296 8.374495 -3.6831021 8.88064 0.1749298 11.230768 -8.142399 -2.0525212 4.678017 14.451918 -0.6093139 21.802372 9.285989 -5.732747 -14.711735 1.733027 0.9120238 -0.72693664 -6.0882463 -8.287937 -0.43432364 14.6901455 -8.684303 1.4404731 -7.208776 11.481828 -4.2180614 17.852758 -3.7601948 16.81678 -6.0014114 3.8478622 -20.42685 0.42381966 8.024864 8.454237 9.895762	3-oxolauroyl-CoA is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxolauroic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a 3-oxolauric acid and a lauroyl-CoA. It is a conjugate acid of a 3-oxolauroyl-CoA(4-).
738	-0.44760936 1.9440658 -1.831142 -2.4625056 -0.07247254 -4.222394 -0.71510565 2.520441 -1.6184462 1.1401 1.0416591 -5.006309 -0.20475948 -1.9798799 -2.0635283 -2.7649171 -0.36294752 -1.0224235 -4.9181423 1.7492054 -2.4999096 -2.8695636 -1.7044235 -2.8814483 -0.7120158 1.7449733 0.6808088 1.1251812 -1.8716922 -3.6867447 -0.419463 -1.3791573 1.3111305 3.6260586 1.7416363 1.403348 -2.050509 2.341685 1.2555295 3.9313526 -1.933429 0.3262927 -0.8140501 -1.0544019 -5.0135746 0.6452757 -1.3832393 1.7101008 -1.9101982 2.4043295 1.2514328 0.78127027 -0.026585065 1.9988811 1.3738786 0.3078677 0.75598013 -0.75493264 -0.44350982 -1.9901204 -0.23896793 -2.3280678 2.694634 2.6030443 -2.9553154 2.3234615 2.2741776 1.7173975 -0.31284136 1.2803591 1.6943032 2.6159062 -3.5518987 -0.4672397 -1.8020979 -0.9159256 -1.2358767 0.49916208 0.44503692 3.6242468 -2.822216 -2.3432176 -1.8307006 2.6636972 2.2751706 -1.4389125 -0.10917787 2.3086724 1.715859 0.24987032 -1.2651877 0.91329235 -0.71804535 2.0548375 -0.9741228 0.6235547 0.4528663 -1.2249265 -1.6721003 0.4792934 1.9186676 0.79433346 -1.9203634 -1.607166 -0.89667344 -0.9082003 -0.07352456 0.09812281 -0.52897495 1.0963976 -0.95406246 -0.8010753 -2.6888428 0.21727744 0.78274536 -0.83354867 2.4486873 1.5271528 1.3118161 2.8794332 0.69142246 0.1005936 -2.8227515 -0.28508633 -0.16160953 -1.7952026 3.5190523 3.656609 -0.3061653 -0.23845015 4.293909 0.14297175 -1.9861228 2.2520173 2.8385549 -0.5608112 -0.903038 0.9672091 6.1897993 -0.09003234 -0.52697825 -0.6187894 0.6152025 2.537364 4.451587 -4.1219273 -2.2580729 3.1308813 -2.724719 0.8716195 1.2183526 -0.17533237 -2.9088378 0.5509944 0.09651079 0.93643785 4.163574 2.6159298 3.027178 -1.1063603 -3.8619843 0.013894495 -0.5684105 -2.6623697 0.7686463 -3.171965 5.0274305 2.1818075 -1.9027686 0.074367605 -1.0321202 1.9391556 1.4196572 0.2400136 0.115753196 -1.4968798 5.403514 2.948995 -3.2516403 -4.9355917 2.331551 -1.6299424 -3.3878503 0.16628107 3.157898 2.0361 -1.8000114 -0.4889982 2.3664467 2.1255853 4.157634 3.4682915 1.1493304 -2.2126257 -2.3317707 1.1966391 1.5470635 1.9601493 1.1113782 -1.0493727 -3.6679897 -1.1030697 0.5294182 1.6422865 -0.24515176 -1.2550193 1.9107801 1.0261259 2.1470206 1.9735544 0.6654194 1.0899404 -0.15818384 -0.9359556 2.2914157 0.48164806 -2.6514595 -0.5584283 2.9831183 0.23216058 -0.6004708 1.3689624 -2.8449986 2.1679509 -5.520547 0.7318546 -2.4911637 0.120017424 -3.601671 2.4667616 -0.08831295 1.9383078 -3.558701 -1.818861 0.8684399 1.9780043 3.3544848 -0.8956067 -0.062842265 -1.1352384 0.6532837 0.894038 -0.59230983 0.36305678 -0.1625153 -2.6351497 0.0028838217 -0.28902188 -1.3099991 0.74775904 3.449067 0.46660182 -2.1071935 2.062864 -0.63465923 1.8637449 3.0543716 -2.8576488 0.49215457 -0.9773309 0.14557973 -3.4535608 0.1085531 -0.10687557 1.8331133 0.61763984 2.360552 1.2669008 2.6634257 -1.8011377 -2.5912485 0.6312821 2.3612254 1.9289944 2.0361557 0.6046098 -0.7403995 -0.5394363 -0.7098729 -1.3804035 -2.5813353 -0.9460509 0.5950249 -0.69702005 2.6756341 -1.474369 0.5528139 0.3555681 1.7592697 -1.1879992 4.722992 -1.5502715 1.817397 -1.134125 -0.6992894 -3.576651 1.5211322 0.6824884 2.1126783 2.634391	Glutamine is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 3-amino-3-oxopropyl group. It is a conjugate base of a glutaminium. It is a conjugate acid of a glutaminate.
5316525	-1.9151334 1.3159319 -1.8767837 -2.8753395 -1.4058471 -4.487173 -4.1991143 3.2805388 -1.0738624 2.974609 5.6578765 -6.1202784 1.8276896 7.89091 5.221181 -2.4143665 3.7111523 -0.19967324 -9.507656 0.5824597 -2.240021 -4.5653353 -0.28608474 -5.2605023 0.93725413 -1.7961485 -0.28933123 7.92003 -2.5994508 -2.6917834 -0.73707235 -1.4243848 3.2718844 1.5935663 1.6067083 3.4008365 1.2074547 2.1073375 1.0093184 -1.4430048 0.95741063 0.691216 0.3220995 -6.24827 -0.31572163 -1.0706999 5.5707936 -1.9234092 0.855567 5.549798 5.184176 -1.1108702 3.6352239 4.551469 0.064910784 0.26778632 -4.8566904 -4.312112 -2.563919 -1.6318958 -0.87933254 -1.9304124 -0.60302305 2.1284482 -2.3354378 0.8164457 1.5278738 0.37621742 1.0449933 2.7229998 2.9877267 0.015290558 -2.289763 1.0195463 -1.9943784 -1.658829 -5.3566203 6.489663 5.5827756 2.623052 -0.20146531 -2.3321753 0.17068942 0.06063941 1.0451162 -0.5317028 0.1943706 -2.1002262 5.9112105 -2.0323884 -1.1253886 -3.592698 1.221326 0.01620116 1.1774689 0.415631 1.8512095 0.6411904 -2.8712075 -0.7702771 -1.2042332 -4.666931 -5.4725223 -2.0130143 2.0057666 1.7960788 0.22932854 -2.9720314 3.0357926 -0.603285 -3.2902992 -0.8883406 -3.573292 -0.9726542 3.6112785 -3.433593 0.65342426 0.1443125 2.5036206 6.976369 3.4456663 0.39772633 -0.23756301 -1.2640318 4.675595 -6.366879 3.754564 5.30476 -2.2713234 3.021325 3.289111 1.1501082 -6.8577075 1.6529219 7.68896 3.178895 -1.9072878 -1.543201 5.203859 7.188588 -3.520112 -1.8516426 -1.6446519 5.3348193 7.210844 -7.9665337 -0.7128855 0.25654876 -7.2012186 0.14616206 3.802849 -2.445801 -11.407148 3.2142801 -1.0008456 0.3303213 3.8384054 2.494591 2.3642647 -6.088032 -3.310689 0.3789072 -1.4442545 -4.826649 5.9451933 -1.8677424 5.3788095 4.7110567 -3.1777241 -2.3287933 1.0538875 3.8505158 3.917016 -0.31425986 0.13112843 -1.7560966 5.359667 2.344727 -3.4399254 0.8659209 3.8100252 -1.2526538 -6.874802 -2.0778618 3.6426303 0.09804544 -5.4507895 2.1410604 -0.5418823 0.53851295 4.13071 0.925426 0.92278886 -0.020259887 -3.3201752 -0.7406957 3.7257128 -0.7776151 -1.4797877 -0.1546691 1.0178791 -5.632637 1.7886875 2.9721322 -1.4045562 -0.017042957 0.29252777 -3.4931412 3.7687783 1.2279103 -2.774423 4.521113 0.7347276 -1.5868746 3.2353983 1.365877 0.3345891 2.7984743 -0.22869372 -2.5404422 1.3301648 -3.0776079 -5.668808 -1.1249038 -5.606339 1.2338905 3.8830929 -1.0949787 1.570608 -3.01062 2.8754385 6.4361076 1.4207027 -2.8757827 -2.0700777 -0.40918395 -1.1283734 0.291577 -0.9374512 -3.3161476 0.9512173 -3.1132107 -3.471636 -1.2860723 0.15706393 0.028718755 2.6351833 0.4445955 -3.9110854 2.4380484 1.301651 4.081638 2.9406972 -0.050555013 -2.7724326 -1.4439573 2.496241 -3.5612998 0.08573033 -5.522471 -0.6830212 -5.0080676 -4.032319 3.7419178 -5.4625793 1.6534475 -0.54531527 1.6539897 1.1588981 3.3892848 1.6488798 -2.7788804 0.5300964 7.944939 6.258907 -0.93814045 2.382184 4.6413307 1.9838872 -0.5021732 -8.378142 -1.5230293 -4.5320816 4.3455186 3.922433 -3.1477885 1.7535142 -0.13390964 7.0199504 2.6796231 2.4352262 1.4762841 5.3656516 -0.9275211 1.0976448 -3.5117962 1.4181287 -0.21211684 1.3719345 2.6956804	7-demethylsuberosin is a hydroxycoumarin that is 7-hydroxycoumarin which is substituted at position 6 by a 3-methylbut-2-en-1-yl group. A natural product found in Citropsis articulata. It has a role as a plant metabolite.
31251	2.231509 2.734492 1.0018303 -3.248517 0.31773353 -1.7661405 -2.372768 2.4374936 -3.079291 2.2229354 3.823284 -4.0418067 1.5863297 -1.4362465 -1.4482348 -2.6331267 0.55593616 2.212402 -4.612347 -0.06552569 -2.1467135 -1.2684354 0.8628669 -5.1818943 -1.4592865 1.7954631 -0.16856948 3.7007215 -3.293925 -3.513328 0.44708952 -2.7866597 -1.2643582 3.2435434 3.2682958 2.3079422 -1.9712805 6.27845 0.022516102 3.691058 -1.4244102 -2.4667294 -0.15865396 -2.1759055 -4.5484796 -0.51367575 -1.0622056 1.6317196 -0.0693814 3.2937753 3.7388663 1.505159 2.1620522 3.2769902 1.9845165 -2.901236 1.2481242 -1.918126 -0.59936005 -0.94590443 -1.1333725 -5.319202 0.39937693 6.6812186 2.7271152 0.95260525 -0.022013307 -1.0822078 2.4871714 0.14098722 -0.57645404 -1.0560262 -3.0748384 2.629 -0.9993503 0.011284068 -1.2902393 3.3068771 0.425973 0.7589011 -3.0998113 -0.7235574 -0.23786743 3.696378 1.0959171 0.037189323 1.4667989 1.8116792 6.3338366 -3.194626 1.2633716 3.5868692 2.167009 0.4395562 0.6865805 0.09620431 2.0250294 -0.12018063 3.6536489 2.6221533 1.8923979 1.2787032 -2.1549253 -0.20243901 -5.178769 2.5526817 1.430847 -0.6906327 0.36229166 4.9953656 -1.922373 1.6810068 -4.3673196 -0.9393247 -0.033618663 0.54775524 -0.42184728 2.2995605 2.8247066 3.417955 5.118999 0.9821174 -2.5936434 -0.97521126 1.9567794 -6.773644 3.72387 4.6803937 2.1054075 3.8282547 5.8875713 -2.7194104 -2.8549182 3.4303186 3.7387009 0.12335308 1.9836624 2.462985 6.5762725 1.1764281 -3.2495792 0.8552606 -1.4628979 1.7151101 5.3534675 -7.687015 -2.4244797 4.6838 -3.5509849 1.9129324 0.93393594 0.53706306 -3.878571 1.4776686 -2.3094757 1.4840769 3.2690716 5.3407426 7.694943 -1.1468902 -6.3067236 0.8910939 -3.3883655 -3.5732603 3.4052963 -0.15141596 4.0931163 5.138302 -3.896594 3.5715284 3.0992467 5.1906037 -0.89977324 1.808887 -1.4354403 -0.48016822 7.0312133 3.5321295 -5.634838 -6.036255 1.1833829 0.79751384 -2.7266452 1.196241 3.608491 1.7495494 -1.6187332 0.99478036 1.588988 3.7622342 0.71270376 6.3648396 -0.65691686 -0.16008003 0.3123888 -0.3334421 1.4433433 3.2606905 2.008716 1.2672706 -3.4749522 -0.8659169 1.1681639 2.6379688 -0.048546713 -2.6526163 0.6424136 0.8650413 0.10128848 1.9275029 -2.72305 -0.62300134 3.106213 -4.3920197 0.91192347 0.32964805 -3.5010426 -1.8708934 4.3854556 -0.69982994 -1.7552155 3.1883698 -3.5054038 2.8807254 -9.0713005 1.7247307 -2.2436438 0.7511619 -3.0601912 2.0855706 1.2531412 1.0620204 -2.3306217 -3.7422574 0.6113788 1.8428999 6.0133204 -0.2916464 -2.0414317 -0.017004922 -0.2511168 -0.41667163 2.3861759 -0.5611378 0.8886821 0.406956 2.2987504 -0.79446685 -2.0127556 2.9875236 2.9418774 -0.428092 -0.90288764 -0.7448063 1.0163066 -1.5969063 2.7157698 -2.759949 -2.681526 -2.4265122 1.3309615 -2.3405528 -1.6101917 -2.9074478 3.127448 0.13089122 -0.34299463 -2.8872871 3.671475 -1.0556085 -1.7732416 -2.4711182 2.158187 1.6885222 0.881231 4.2432036 -2.0320635 -1.9374268 3.842279 -1.6708195 -2.9473112 -0.4558232 -1.6912696 -0.18140247 4.170185 2.489144 1.9820569 -2.2166414 2.845566 2.5764518 4.9618287 1.9187367 3.8783963 -0.41661227 2.2863479 -4.115547 2.1373956 -0.11842467 1.3290966 3.1938164	Ethyl nonanoate is a fatty acid ethyl ester of nonanoic acid. It has a role as a metabolite. It derives from a nonanoic acid.
131953085	9.894144 10.811898 -0.3797235 -2.9246907 -8.118929 -12.422544 -4.500662 1.3269799 1.8394381 12.485759 7.0268793 -8.839108 -3.0269704 16.231674 2.3485374 -1.520466 15.760168 -3.3890357 -15.439829 9.189814 -12.079815 -10.635893 -11.642433 -9.34242 -13.700311 3.432006 4.2729487 21.36923 -1.140031 -5.33485 0.45607963 1.8324068 0.4982573 12.394066 20.99245 0.1288526 -0.3600222 5.757466 -4.0667915 2.4129534 -8.9111805 -0.5419087 10.58081 -0.9881198 -4.728653 -2.9606905 3.9991198 -0.42449504 -3.5517817 10.536278 10.655236 -2.4653819 8.541385 1.5579137 7.9611063 7.6805334 -0.62995887 6.9867015 -0.8623484 -1.3209548 7.211598 -10.476382 -3.9706733 12.835549 -2.5172567 -0.14919138 4.149492 4.932899 3.541952 -9.075988 -0.48299634 5.4584103 -9.931887 0.05994144 3.8643956 -7.410406 -11.29652 17.237692 6.100175 4.7558856 -7.5720215 -5.4528074 -2.1289155 11.468427 5.878736 -7.3373566 5.758615 -3.156409 18.14541 -8.673395 3.5744996 -2.5827236 -2.7369673 3.8603287 -5.356444 3.071081 2.3591948 2.3850126 -2.8358092 -0.31366187 7.302421 -8.68572 -12.741639 1.1233153 6.212581 7.240004 -8.81995 -2.2202358 -1.6030656 10.554435 -11.6103 4.557744 1.1729153 -4.3102994 8.37153 -9.708366 -5.1100535 0.20854616 13.193526 13.435666 8.4152355 2.9771998 -5.837542 -4.7529945 7.6489224 -19.69095 16.548086 8.971323 -8.79823 13.118239 5.721392 -1.3186061 -15.785164 6.284674 17.771296 3.0446572 7.4354305 4.586016 15.164449 11.628346 -10.62135 -0.7095548 5.3483925 10.606783 11.762596 -10.168778 -10.800188 13.679153 -9.999597 0.9749822 -1.3239189 -3.6872277 -12.3994255 6.6531367 4.574542 -2.2467735 8.583695 8.806422 14.247353 -6.112889 -12.98969 5.490583 -8.882539 -7.1876745 -8.22637 -2.7531579 19.232758 7.445693 -6.0445046 -2.1106257 0.32902312 10.589546 2.368376 0.88336045 -2.7518206 -3.0276265 4.720267 12.015999 -3.6144538 3.2186472 -0.929322 4.795046 -10.219652 -1.212773 5.2733746 -2.7368975 -2.186898 -3.7757044 3.712632 3.886496 10.850108 10.701807 7.6260734 -3.5274017 0.84031206 7.738257 7.707309 -1.2783214 4.2635493 6.13777 4.138624 -0.4173805 8.928977 11.806662 4.0534997 3.298322 1.3874367 -3.9542072 3.2991414 6.021497 2.1526291 -1.0494933 -5.977719 -6.1733737 2.1563969 5.126156 -0.08567781 -6.467205 3.2566333 -0.0127747785 4.972218 -4.9177566 -4.63311 3.9470563 -6.543766 -10.551761 -8.08535 -0.8310313 0.25552088 6.9768014 0.88966835 1.1658319 8.287855 -0.9083942 2.4695854 2.5288393 9.142227 -0.83906174 -4.226944 -12.100655 -7.3717346 -6.406419 -5.775303 -1.0927563 -2.4068835 4.7516794 2.13675 1.639718 -4.665769 -3.6672144 6.340981 6.873814 -1.6288487 6.846298 2.3837583 10.089112 8.098891 -11.947196 -3.9105592 1.5351604 -8.724046 0.59053224 -5.0230827 -2.1787534 -8.034725 -3.3701391 7.109716 -0.43527684 10.58858 0.8894271 -3.702179 -2.4816248 -0.5156709 10.468984 10.331406 3.6705227 -2.548199 -1.2557293 0.011183023 -6.3540387 -14.732898 -3.355585 -5.110966 -1.4438521 5.09885 -9.352703 -13.695452 -6.2497334 15.009262 8.367838 5.813454 -1.1093403 18.611656 0.23715916 -0.838998 -17.83445 1.9165148 -2.5176525 4.0024247 6.622315	Calcidiol 25-O-(beta-D-glucuronate) is a steroid glucuronide anion that is the conjugate base of calcidiol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a calcidiol. It is a conjugate base of a calcidiol 25-O-(beta-D-glucuronide).
121225525	-5.960595 17.738455 9.902816 -0.9461924 1.6415844 -47.829605 5.366004 -1.7223158 29.455822 9.9010935 -2.1474211 -12.240105 -24.476469 18.742197 13.117418 -6.556506 13.380261 -20.438255 -58.427834 27.344236 -13.949656 -35.080936 -26.221376 -11.231935 -22.395283 5.9363036 4.7430196 14.457435 4.2841225 -13.271665 5.74155 -3.7977388 7.021299 20.786469 42.062046 -1.39172 -12.530428 24.187426 4.7766886 -0.4364699 -27.45337 8.604625 -5.4591722 2.5102947 -6.5239477 0.22131455 -2.7254498 16.875874 -1.9028934 50.545208 16.444328 -7.6501904 24.05361 1.9999584 36.438633 1.1931403 -10.210846 23.044147 -9.536122 -4.6005497 9.617684 -17.735119 1.2727661 13.492346 -13.913398 -1.3496292 9.555366 10.716039 -2.5094268 -19.225845 1.1810918 10.989129 -22.9291 11.314628 1.0223855 -16.286245 -40.12084 27.788107 -2.5952697 5.8136387 -21.228434 -16.618053 -12.255401 6.618707 12.683954 -4.4897685 22.060644 5.900521 18.043547 -8.758444 -2.618403 -1.4127066 -1.6738842 6.32328 -3.7387056 -12.819439 19.560495 8.05726 1.1415312 -9.059535 22.935394 -2.437288 -32.477745 -0.647626 23.18793 11.154922 -1.7647264 4.096053 3.9190226 10.349962 -17.265705 15.894995 11.241183 -5.516342 35.166847 -23.155476 -10.647326 11.7373295 24.996006 18.914984 23.036026 8.476731 -28.040266 -8.667554 14.698587 -47.36366 37.985424 18.253944 -30.570179 18.497221 -0.88618255 8.824426 -28.285036 38.768826 51.234173 11.719762 13.207199 -8.510906 34.848602 32.81603 -20.961744 0.041033156 9.625733 9.361296 52.22416 -15.90952 -19.172125 38.002953 -30.692562 5.8152556 22.090523 10.277693 -22.344671 8.846695 -0.95169306 14.586569 44.081127 23.564245 46.233093 -10.585822 -42.866932 3.1725318 -19.856867 -0.6369305 13.913319 -5.7141123 67.71996 17.644062 -25.172802 -0.91770613 19.19981 27.071432 18.884396 -6.0562935 -7.8961124 2.2488434 28.706835 28.547186 -6.7545652 -3.7398424 -26.873896 5.786801 -23.503092 -0.17079592 2.1796067 -10.010859 8.2844715 -20.01443 8.245947 -2.8862674 14.924313 12.922609 5.4343357 16.973312 2.2677448 17.730967 3.7194452 1.9534401 4.882475 5.620253 3.7297869 -2.8677514 13.445666 32.32066 13.498682 -2.1486664 -7.166435 1.8604091 -1.13228 19.86152 5.03505 -6.2928143 -19.351784 -10.122228 -13.292523 19.567286 -4.163919 1.32555 11.005722 -15.719364 -6.1883683 -4.2749977 0.139634 22.700157 -9.340639 -24.152174 -23.3563 6.5903816 12.39034 10.61101 0.91613406 6.272708 7.9283195 4.654124 -6.601685 2.7244668 26.94483 -2.000655 -33.24138 -14.810172 -8.996693 -4.2046742 -1.9278443 -4.787055 20.664122 6.77703 3.821365 -17.201702 -5.755185 -5.8723917 7.9788046 7.7116547 -16.459145 14.086953 17.020056 20.709175 -0.3410427 -35.572746 -16.044863 10.106283 -18.655169 -14.74046 6.5123854 -2.4664233 4.872601 -10.10336 17.18865 12.420908 23.391895 -4.0548825 2.7484312 1.0691587 1.9629772 1.5032696 36.992207 33.987946 -3.275771 -16.419495 17.090384 15.320569 2.0710268 -8.255124 4.703913 0.73664653 23.529844 -21.302975 -14.929847 -10.813808 29.525774 8.657136 9.621714 -13.504597 41.316387 -3.4675 10.574884 -34.46389 -5.544888 -9.804895 19.35178 8.637524	[4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-D-Galp-(1->3)]-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->]n is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Desialylated capsular polysaccharide of Streptococcus suis serotype 2
22211699	6.593674 5.473319 -2.686407 -1.4482937 -4.337159 -4.5460563 -5.006086 -1.5628535 1.7670143 7.223357 6.286663 -5.7389565 -1.7984891 10.242067 0.4931866 1.2311165 9.442663 -1.7910143 -7.8555117 6.051679 -7.443682 -7.1394405 -8.35542 -0.66326964 -8.780522 2.271403 0.72579896 15.205427 -0.7359001 -4.922712 2.198122 2.428129 -1.5268111 5.929348 10.770425 -0.4879828 -1.4933752 2.925735 -5.837793 0.18524244 -5.137146 2.0224423 10.452563 -0.34234276 -1.0548549 -3.057092 4.121442 -2.2435064 -2.3348303 4.41527 5.176443 -3.7320678 4.312597 -1.365788 1.0897735 7.0949 1.7819029 6.47292 -1.5010363 0.05813162 5.3373656 -6.808362 -2.5848203 9.597904 -3.4424531 -2.8341413 3.0144193 4.8254857 2.4242842 -3.2544303 -5.442709 2.5025642 -3.6498444 -1.8019879 5.2720037 -5.878705 -1.6814133 9.354068 4.7553554 4.4635725 -3.1141207 -1.9392147 -0.7844714 7.6276064 2.6472979 -7.9805846 4.3503866 -4.6283116 12.520402 -6.300612 4.7339473 -3.0242548 -4.158976 2.2347798 -3.3691294 6.227162 -2.571119 0.9902917 -3.81209 -1.2650514 0.55849254 -9.719462 -8.491478 1.0562298 6.998753 4.0576754 -8.477305 -6.8904424 -7.0221677 7.805037 -7.9709783 1.512527 5.7695665 -0.090436324 7.0162754 -5.582113 -0.8853719 -0.904348 5.5477676 7.3272214 2.139956 3.6617637 -3.9580925 -2.9206784 7.215697 -9.32011 9.505757 3.9079282 -4.796884 7.9712095 3.7800121 1.4921615 -9.246762 1.1368867 7.908325 1.6683085 6.5548577 4.888795 6.9162045 6.9359026 -5.580723 0.48648986 0.48194763 5.3829308 -1.1870553 -2.8771544 -5.713536 5.575438 -3.3834405 -0.18488447 -4.231574 -1.9438368 -6.10326 2.6093128 4.848501 -3.2207386 5.119911 3.1268163 4.793428 -3.7387354 -6.2485495 1.7570857 -7.3044147 -4.0387464 -11.356995 -3.0854585 8.008987 1.2036388 -2.9406595 -3.0945494 -2.4314096 3.2927635 1.4379427 0.6717181 -3.729231 -2.7147725 -1.1709676 8.4606085 -2.0798995 3.136059 -2.7121527 6.260806 -6.69133 -0.08222978 5.643256 0.0036154836 -0.16901813 -0.2524228 3.3554168 3.3623512 6.361116 6.713391 5.5797553 -7.0017867 2.183294 2.6914344 6.083557 0.42188364 2.3192196 3.545804 4.6860204 1.3612561 6.1165524 6.8722005 5.612341 6.783038 2.7968688 -0.9283343 1.1132694 5.1038423 0.9612623 -2.5893996 -4.887082 -4.718828 1.8316245 3.3710313 2.01471 -5.082244 -2.5550845 1.0611792 5.4887605 -6.7497907 -3.2085147 0.4153539 1.3658903 -7.094995 -3.4361608 0.13495886 -1.3861711 5.8544617 -1.1287595 -1.7769228 5.3620086 0.007311702 2.6460886 2.8278263 3.1019518 1.6081264 0.14568403 -8.015956 -6.0645046 -2.942509 -4.010296 2.0445015 -4.979693 -0.47295624 -0.7823137 5.4738946 -1.7893173 -5.166939 3.3447642 1.0300847 -1.255039 3.730965 -1.0332013 7.429776 6.055338 -3.8578625 1.0418751 2.4282203 -6.0176277 2.139784 -5.3081446 0.36987293 -6.323836 -3.9841068 1.4933416 -3.0109236 5.9359636 -0.08356217 -1.2260653 -2.3121767 -5.016406 6.0496664 7.873774 -1.7332938 -1.1907762 -2.7989135 -3.0847774 -7.871035 -9.500662 -3.991931 0.6969239 1.99023 0.7485303 -8.104102 -12.423727 -1.4919771 10.50425 4.1219134 1.7720768 -2.3529844 12.005907 -0.97971606 -3.8675015 -10.694689 0.8790838 -3.6359649 0.79767346 4.848513	5alpha-pregan-20beta-ol-3-one is a 3-oxo-5alpha- steroid that is 5alpha-pregane-3-one carrying an additional hydroxy substituent at the 20beta-position. It is a 20-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-pregnane.
40488835	3.5624607 5.7515516 1.8435152 -6.2485404 -1.1988947 -4.5845604 -4.8089824 2.390123 -8.680772 6.1936154 10.084403 -6.2196198 3.351024 -0.2695515 0.1218348 -4.452153 2.4099438 5.799284 -9.226924 1.0564239 -2.660751 -1.9360464 0.2838023 -9.834143 -3.947595 6.6010675 1.6828909 9.767488 -4.3712153 -5.786772 -0.38407668 -6.3930407 -2.5608127 4.7664332 10.691953 6.1313996 -1.8084768 10.739465 -0.819741 7.1656203 0.21919663 -9.442222 -1.0497743 -1.3561486 -8.4266815 2.27484 -1.1201671 1.8559949 -2.5936372 4.3578644 8.24035 4.7432027 7.1042514 6.3279867 3.3402405 -5.7648897 -0.3280783 -0.53217095 0.18312567 -3.4040298 -0.015891135 -9.071921 -1.1193959 11.089759 4.466121 0.6728461 1.2146037 -0.74529713 4.519717 -7.7892494 3.0318117 -1.9865748 -3.8887892 1.9715564 -1.84359 2.0223634 -1.823431 6.3991895 2.8634672 1.4011326 -4.1135116 -0.64844996 1.5714607 8.707153 2.2484074 -0.113325804 -0.60370225 1.0355791 9.243486 -7.167595 2.114344 5.096223 7.0167475 -2.3971944 -1.9777702 -0.86695445 -0.040331654 0.91365343 2.7356834 5.0264344 4.5597434 1.7389169 -5.029296 -0.7711189 -8.729557 5.664848 0.41823816 0.45165062 4.6009955 7.448993 -4.5042653 3.1201003 -9.994401 -3.766612 -0.11889854 1.4440664 -4.6004877 5.4566827 6.097251 8.549807 13.244683 0.66559035 0.21253791 0.26896644 7.085115 -16.515789 7.8207984 11.918354 -2.4060147 8.499259 10.049692 -8.203639 -4.019608 2.4286144 6.893668 -3.2064724 4.785444 0.5828588 11.833776 2.2491176 -3.8763719 0.56087875 2.3017297 5.0223207 8.866607 -14.126505 -3.7721832 9.662756 -7.187914 -0.47208372 0.005845636 -1.4765829 -9.066141 1.81503 -3.4190526 1.973038 1.9726357 8.436886 13.29892 -2.019287 -10.394792 5.0697093 -2.6751266 -5.8878665 8.757611 0.44528002 2.1771312 9.898641 -3.81187 6.21125 1.2420338 6.840222 -0.79501176 3.1110837 -0.45916447 0.9454843 11.176933 3.204105 -7.4182863 -7.405364 1.4709779 2.8305354 -3.8855197 0.4845451 6.9611 2.2569642 -3.9046495 -0.3166924 4.3560205 7.991342 2.2273397 11.149221 -0.7742021 -0.9776467 0.41996604 4.347 4.381548 5.1262035 5.516232 2.008183 -2.9602623 0.9624546 2.753039 1.6088454 2.4758308 -6.484047 1.1607215 -3.0044112 2.084178 -1.4259062 -4.475689 1.5400922 6.709275 -9.230184 3.5006697 -3.601328 -2.055662 -6.037881 6.078111 -3.5247228 -3.3634808 7.9505534 -6.0428433 3.9770753 -16.454865 3.7448158 -6.0710826 -1.5185114 -5.975477 5.4392385 2.9388843 1.4820747 -2.7586524 -5.179472 2.6392765 0.7083552 10.530585 -2.3315506 -5.9137177 -3.085719 -1.5305413 -2.1580632 1.9336634 -2.5308518 0.77518475 3.9921303 -0.21087253 0.29800174 -4.1235285 10.344803 8.17901 0.7950209 -1.7358499 2.140315 3.3754988 -4.3587584 8.608319 -3.8551502 -8.257939 -6.1425815 4.027621 -5.0331798 -2.880721 -4.064276 2.7812335 1.5655689 4.128268 -5.1502 8.337205 -2.63574 -5.820858 -2.4257224 1.7678511 3.3787315 -1.8635492 11.414941 -0.8176069 0.20313033 6.746803 -5.048302 -6.585803 3.9265711 -3.4009216 -0.1304777 7.521474 6.6846538 1.6943631 -3.5658672 6.274486 6.697685 6.68603 2.517462 4.754613 -0.73292685 3.723616 -2.8624666 3.4678173 0.7653794 2.4626002 2.7678218	(11Z,14Z,17Z)-icosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (11Z,14Z,17Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an all-cis-icosa-11,14,17-trienoic acid.
25245046	1.6169622 10.2886715 1.3541667 -4.1970344 2.2119632 -13.022921 -5.563152 8.316187 6.000024 7.221411 7.9394846 -9.94582 -3.2949681 10.24377 5.7398186 -4.955385 2.4517066 -2.9715567 -18.971624 4.459308 -8.42657 -8.632522 -13.472241 -5.9212003 -9.442102 0.5918485 -0.085552454 8.540996 -0.47661707 -7.8255854 1.7125106 1.2154534 3.1584263 3.5415473 12.395953 2.1850822 1.931243 7.470288 3.668869 -4.091228 -5.3869896 1.3582239 -2.9181774 -3.4223363 -6.641778 0.78533185 4.1444435 0.7264335 -0.2599294 7.596453 10.472497 -4.13297 8.034338 6.683797 9.500926 -3.250004 -1.3666503 -2.372848 -6.084956 -5.7600684 3.3098023 -4.6743803 3.577876 4.2156987 -4.7739587 1.3443253 2.8288589 0.5667783 2.1319606 -0.099164344 0.8887318 2.052185 -10.130267 2.1141243 -2.2023008 2.131506 -10.329423 6.8118486 3.1159713 1.22085 -4.064911 -5.3652787 -0.14327061 4.049286 0.60086954 0.096797824 8.159705 0.82353616 6.338557 -5.4283733 -3.1980062 -2.7027826 4.0900774 -1.5134233 -2.6274867 -0.776816 7.6703224 -0.14676523 0.69866455 -1.597784 3.318987 0.84805155 -9.206912 -0.7182653 2.2576349 -0.6672468 2.8219545 -1.0463798 3.9870949 8.037927 -7.8272476 0.046191968 -3.9786599 -3.338949 10.197639 -4.3586426 -1.0297095 2.4613724 10.861855 8.689158 10.993175 -1.6209128 -12.141127 0.5557489 7.835782 -11.985959 17.139364 7.688917 -3.3031642 8.94636 3.7803347 1.9980118 -11.382963 11.216331 16.520401 2.48503 3.944561 -2.505334 14.757986 11.891557 -0.58333886 -2.9688098 2.4159856 8.950541 12.469419 -10.839254 -3.854569 12.7710085 -14.147835 1.5182065 7.4925647 0.65434897 -15.9820385 1.3912442 -0.1311703 0.9539973 10.900376 9.848046 12.488653 -6.435841 -7.7601914 0.81553876 -10.951485 -5.8416 3.6554668 -7.5720353 16.352097 5.9936323 -6.741806 -1.2929288 4.201312 2.670434 8.907915 -5.1081343 0.75615174 -2.6081479 7.1811237 3.135024 3.466084 0.6574252 -2.1637485 0.6255645 -2.8600783 -3.5779707 7.182767 -2.2611325 -0.9368595 -2.8261268 -0.75011843 -3.6279888 9.459169 3.1605031 0.35327113 -1.0048479 -3.3620386 2.1507323 -0.93049145 -3.8494508 -0.7571727 -0.16613698 0.42650336 -4.1894836 5.8259954 9.56916 1.6397576 2.9197066 1.5177519 -4.962348 6.894343 6.4531803 0.11451344 3.4969716 -0.6629536 3.8398936 -0.5902989 7.081375 3.5895367 4.7674313 3.4201064 -2.0524032 -0.6140065 -9.969539 -6.0006456 2.6987586 -6.322016 -4.673799 -0.4517383 -3.575826 3.3323944 -3.2183228 -3.283319 5.4136124 -0.15697911 -1.924724 0.10612065 1.4322935 7.754162 -2.3776655 -1.9209743 -4.275859 1.3911254 -3.8065803 -3.4854164 -3.3754785 5.754691 2.0437067 1.6252091 -2.9559548 -1.6717739 -1.2615285 4.9064875 3.902613 4.9575486 0.012071535 -0.04269322 4.760116 -0.0037294477 -12.375236 -4.0950065 -3.1276712 -4.588163 -4.3909454 -1.1766204 3.5207362 -0.70703936 -0.12456764 1.4644599 3.9557858 2.6870668 0.74994445 0.24023502 3.2686834 6.557745 0.46013302 13.264941 2.4429703 3.7883046 -4.450157 2.0038474 3.7909594 -0.15911233 -2.919848 -2.894568 -0.57240117 5.4665422 -7.8255863 -1.466092 -5.6354685 5.2209253 -1.988811 6.7620215 1.4281366 8.19389 -3.2652977 2.0144722 -7.161837 -2.062434 3.3519804 0.85588884 3.2042482	N(6)-(dimethylallyl)adenosine 5'-phosphate(2-) is dianion of N(6)-(dimethylallyl)adenosine 5'-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a N(6)-(dimethylallyl)adenosine 5'-monophosphate.
5283205	3.280738 6.2461305 1.1892478 -3.5246804 -0.566067 -5.5303965 -4.154834 2.3995678 -6.1938562 6.249443 8.70852 -6.9300814 2.2130246 1.134744 1.3631678 -4.313977 3.9129488 4.181007 -11.714189 2.3101912 -1.3202075 -3.3718846 -1.4508755 -8.702402 -4.6925716 5.9452953 1.4222169 10.220972 -3.8749819 -6.394083 0.13286906 -4.6169233 -2.0150182 5.311061 11.57638 5.3488503 -2.00667 9.787362 -0.22738035 4.5762057 -0.5259731 -6.0221214 -0.63756263 -1.2317445 -8.190919 2.1379967 -0.49508488 2.3307405 -1.7081678 5.9848723 6.7482066 3.8475063 6.8986087 5.922408 3.831111 -4.676768 -1.1291828 0.40105027 0.13546759 -3.515588 0.9778479 -9.236041 -0.4757668 11.239434 2.0996435 0.022195071 2.0066917 0.43765742 4.4753017 -8.488723 2.9103067 -1.2476305 -4.610251 2.1702921 0.0010943413 1.4347324 -3.8741043 8.200209 2.4605114 1.7841222 -4.1170273 -0.84655803 1.7413471 9.018989 2.1539485 -0.7263115 0.49022144 0.46421728 8.818495 -8.022441 1.8886064 4.353386 6.900446 -2.077012 -1.7762003 -1.4181535 0.6274397 0.58150524 2.3289192 2.4846349 3.6719973 0.92686766 -6.4352183 -0.6550809 -5.5475407 5.954158 0.08966304 0.34094176 3.8001182 7.2722225 -4.150511 2.6028666 -8.687556 -4.561271 0.6048839 0.50107366 -5.14923 6.0294456 6.622417 9.1380625 11.886504 1.6831853 0.03816051 -0.28822935 7.646367 -17.401302 9.367301 11.16944 -4.6350665 9.270284 9.094558 -6.184605 -5.223917 4.414316 9.470357 -2.544242 4.4876046 1.416935 11.780713 5.068943 -3.5428228 -0.11470247 2.3472235 5.2853093 9.948918 -12.885988 -4.590703 10.403901 -8.019142 0.1277286 0.60676885 -1.0819834 -9.999841 1.800259 -2.7278843 2.6784725 3.228162 8.705704 14.306461 -3.5418622 -12.184137 4.039596 -2.9447646 -5.2734203 7.9960446 -0.02667281 6.251819 9.817346 -4.54541 5.055504 1.5417403 6.8732758 0.8076745 2.4456196 -1.580959 1.8734103 11.495141 4.4685173 -6.205392 -4.9491844 -0.39279008 2.536896 -5.196445 0.29810178 7.1499906 2.3361156 -2.6831758 -2.418539 4.2780175 5.8665104 2.302604 9.498978 0.04472208 -0.23072165 1.5943731 5.462185 4.446883 4.2906556 5.508117 2.5448105 -1.9447074 0.6648504 2.3951924 2.7110868 3.2293546 -5.23734 0.4432114 -3.7618918 1.0486495 -0.8604157 -2.7519925 1.4603438 5.01534 -9.599643 3.1476867 -2.0914137 -0.5083455 -6.0438957 5.9253683 -4.651757 -3.6299846 7.3438582 -5.73792 5.1518445 -14.499008 2.8118262 -8.26514 -0.9852784 -4.0183244 5.152328 3.8765922 1.00899 -1.2699459 -4.371331 1.3658452 0.82327306 11.064932 -2.040288 -8.150519 -5.4628553 -2.280792 -2.0036786 0.6127901 -1.332105 1.0591515 3.1787605 -0.10136074 -1.1532772 -4.158432 8.760532 8.412805 1.5493448 -2.7737312 2.401911 4.351812 -2.4123378 8.544899 -5.04914 -9.188646 -5.6335926 2.6060247 -5.6677084 -2.735149 -3.132851 2.2089882 0.96079504 5.8216295 -4.413062 8.227095 -2.4510283 -5.073731 -1.406632 1.5101674 1.8177938 0.6250399 11.847965 -1.2703879 -0.6480757 6.4646845 -3.83704 -5.8961926 3.8561966 -1.8273234 0.60229605 6.906629 4.230583 -0.04699567 -4.5049357 8.407387 6.297868 5.3758554 0.29763895 7.1014194 -0.6483849 4.331056 -4.02553 3.0548434 0.26375157 1.935837 3.6498	14,15-EET is an EET obtained by formal epoxidation of the 14,15-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 14,15-EET(1-).
500429	-3.309389 3.740418 -3.9466019 -1.9988015 0.5244466 -7.17576 -7.368488 1.6646566 0.44435322 0.4383204 7.821225 -9.129756 0.01751919 13.592842 6.817808 -0.29823795 5.239047 2.5002413 -13.030198 5.3696632 -2.4458256 -5.6491017 -0.9703748 -4.219455 -0.2043873 -1.8977919 -3.4633222 10.345854 -1.2032602 -3.332569 2.6033654 -1.6489738 5.2265863 4.1008954 2.028441 4.559674 0.86055565 2.428277 1.5943065 -4.0702224 -1.1642416 2.5367632 -0.44823855 -6.6620116 2.959964 -5.6119246 10.287528 -7.067461 1.7230685 4.5256915 6.7337112 -2.0542905 5.062122 5.660111 -1.7691599 2.1576343 -7.0585346 -4.4166017 -4.797597 -1.885512 -1.7474917 -2.3358014 -3.9647284 3.305159 -2.2159116 -2.1839082 2.093885 3.2781334 -1.8454757 5.916285 1.9529647 -1.9650673 0.053527653 -0.46001202 -1.849871 -2.4458199 -8.134806 12.800235 10.208311 9.171857 0.27283907 -3.8992922 2.129042 0.6294425 -0.6384748 -0.92763245 0.3016537 -6.4448195 11.348844 -4.529915 -3.5935187 -6.24711 -0.9934402 -1.2429806 -0.040692076 3.2653093 1.1102365 1.4101504 -3.8072443 -0.088091865 -1.6012954 -9.4319105 -8.45697 -4.0517435 6.6806526 2.319508 0.27848884 -5.328976 2.4883604 0.42097646 -3.874702 -2.4694326 -3.817059 -1.5882202 9.916043 -3.9669108 0.55328816 -0.9881502 4.960513 6.539744 4.6481347 -0.2089582 -5.688236 -0.60862297 10.046777 -8.107593 7.807193 6.0057335 -4.1556 3.0659208 2.9309196 2.403433 -9.660472 0.67028904 12.225801 6.570327 -0.67266804 -4.2008853 2.876514 9.907474 -3.0578165 -1.5668095 -2.891655 5.214123 7.5352483 -6.051956 -2.1692991 -0.34569162 -9.034584 0.24519114 8.529637 -3.365432 -16.08656 3.5985422 -2.4927087 0.89709747 6.504353 -0.40846443 -1.1247461 -8.713612 -2.7634296 0.8021541 -3.0044935 -2.849688 8.235324 -4.9340925 10.995976 5.3167853 -1.8598009 -5.9421315 -0.4784636 -0.19444144 6.7647576 -2.7795894 0.87831277 -2.419995 2.6260316 0.5348089 -3.1776848 4.2825394 4.5622597 -1.1394792 -7.3679447 -4.6683426 3.9023807 -2.15922 -6.6260996 4.92712 -0.4502864 1.0167675 5.426546 -2.245392 0.36538196 -0.104561 -6.6406407 -2.681619 4.038383 -4.0510397 -0.83410245 -1.2291211 3.5929935 -8.721812 2.3572247 4.104626 0.73885906 2.494244 -0.9848804 -3.3894498 6.117297 2.3878453 -0.6362063 7.886082 1.8686339 0.60287327 4.776353 3.3805087 0.6085113 4.5787477 -3.3056207 -1.772548 4.3473825 -11.784042 -6.2429233 -3.1740115 -5.939643 -2.7474015 8.359286 -4.694941 4.3448734 -6.157417 4.132098 9.29297 4.4413834 -3.1231484 -1.5233428 1.1926234 -3.2752423 1.4305484 1.4706757 -3.240803 -0.85435295 -9.511042 -8.242391 -0.029377803 2.034153 -3.3238137 6.0205865 0.58039385 -4.519002 -0.81061774 2.7722533 6.4436097 6.9196916 -0.40387312 -4.533508 -0.5240693 3.7786071 -6.580953 0.5351789 -7.714245 -1.3539023 -6.929346 -5.8793592 5.861918 -7.3762417 0.5182936 -2.372809 1.4461652 0.98022425 6.0369115 3.4598904 -3.3036885 1.8219978 10.914408 12.368386 -3.7553086 5.451107 4.928291 0.71217406 -2.1204069 -12.477263 -7.601024 -7.0557003 9.714283 6.3890285 -6.7552047 3.3092299 -1.3873494 7.377607 -0.6872809 0.7426894 2.0232131 7.853471 -2.9956217 2.9291172 -5.6308002 1.7702353 -1.114816 1.8990909 6.9746737	7-oxohernangerine is an oxoaporphine alkaloid that is 7H-dibenzo[de,g]quinolin-7-one substituted by a methylenedioxy group across positions 1 and 2, a methoxy group at position 11 and a hydroxy group at position 10. Isolated from Hernandia nymphaeifolia and Lindera chunii, it exhibits activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an aromatic ether, an organic heteropentacyclic compound, a cyclic ketone, a member of phenols, an oxacycle and an oxoaporphine alkaloid. It derives from an aporphine.
24779461	4.9808683 8.4712 2.8050985 -6.487188 4.805006 -7.210899 -3.2364306 6.2674003 -4.551649 5.628434 10.294973 -8.095982 2.3908484 2.2518682 0.092470035 -5.9289503 -0.71924055 5.6360774 -15.713144 1.8034952 -5.7833085 -7.242546 -1.8333232 -11.137781 -7.8108597 7.6949525 -0.28326875 12.668814 -7.0068555 -9.603381 -0.23129532 -6.4512424 -3.3341286 6.4820237 11.189561 8.243995 -3.2008083 17.352375 -2.1472387 6.0552735 -3.5181046 -7.0562105 -3.6118472 -4.9019074 -12.734757 2.8289456 1.8162196 1.5432543 -0.7216599 3.6744764 11.020878 1.8963989 9.208374 3.6598938 8.190645 -8.902881 1.1844947 -0.91556203 -2.5567842 -6.640962 0.28874674 -12.455078 3.807878 13.834808 4.686237 2.1107166 2.1415908 -3.6834521 6.759371 -4.3321114 0.46557814 1.0322746 -7.7095118 6.713869 -1.2717354 3.4907732 -7.4612765 7.5381994 3.3158708 5.1256266 -6.4789696 -1.1698743 0.35557956 6.863003 0.78432864 -1.2268438 6.572972 5.542926 15.586969 -5.979282 -0.6166963 5.2467785 8.510151 -2.8691409 -3.0328505 1.590612 5.9343033 -0.5633988 7.2476845 7.2255516 7.160837 5.0383325 -4.7890983 -1.4867593 -12.112807 3.5761545 0.93285483 -3.0567577 5.8863773 12.704442 -8.147661 1.6921356 -13.080861 -2.240077 5.2619395 5.4112988 -4.242541 4.3733273 6.7910347 9.040668 15.334746 1.81375 -8.301948 0.52800393 5.6901608 -23.758583 13.099677 16.469091 -0.25348768 11.805687 12.387799 -7.8979936 -6.7116017 5.4643974 9.904561 -0.42369705 5.501084 2.747286 17.61909 2.7011557 -7.3017244 1.5305288 -0.14825526 5.4155035 15.749034 -18.157852 -1.9647137 14.936942 -11.542724 1.2430311 4.745664 0.4337201 -13.874287 2.3302467 -5.3670073 6.114297 5.756569 14.2076435 19.295132 -2.7056117 -12.025579 6.3568306 -8.233678 -8.662758 11.448793 -1.5799913 7.3651595 11.833885 -7.096447 9.203615 8.923259 13.825256 0.75357425 1.9914136 -2.5885398 -0.6669891 20.491589 6.174492 -9.848607 -13.105501 1.1266549 3.0916674 -7.214132 -3.6564238 8.624719 4.6607165 -4.626751 2.3208926 4.104141 8.070908 5.64998 17.41748 -1.5888659 -2.2764068 0.3494282 1.2101318 2.5858572 7.1649985 3.2349946 2.3807292 -8.47686 -1.7017823 4.020483 3.6736083 5.3254614 -4.2673464 0.33878076 -1.2614115 3.0967643 3.2329772 -5.0457745 -1.1760948 3.3399515 -9.0174675 -2.3726854 0.3982377 -4.4748697 0.51992846 13.3747 -3.7622054 -3.9985657 7.527891 -6.1985817 4.4495215 -19.649858 -1.1389228 -7.260614 0.31685072 -3.591838 6.0225153 4.451677 5.4867125 -4.5002623 -7.648126 3.9213815 0.0810087 14.016238 -2.0849135 -7.9229937 -2.4186478 -0.6486851 -0.78834194 4.651898 -5.5269284 6.28252 3.3091843 0.043490022 -0.7418776 -2.1769662 9.022957 5.392569 3.1240528 1.5841455 1.3922418 1.6292657 -2.751235 6.9655137 -8.802592 -7.044874 -5.344962 5.0123496 -6.6377573 -1.3264225 -7.1981974 10.429289 0.13203436 2.1409907 -6.505041 8.633151 -4.72828 -5.3973184 -1.658693 4.2016664 1.1362141 5.6956315 14.496262 -3.0801282 -7.1701045 7.6938286 -4.3365536 -2.7270691 -1.8182225 -6.054616 -0.91969836 10.452255 3.4019594 4.0334206 -3.5645778 6.6279135 4.573393 10.641275 3.9986134 8.404794 -4.0081906 7.343471 -8.353995 -0.5652282 4.569303 5.004935 6.9356194	1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine in which the 1-acyl group is (9Z)-hexadecenoyl (palmitoleoyl). It has a role as a mouse metabolite and a human metabolite. It is a lysophosphatidylcholine 16:1, a 1-O-acyl-sn-glycero-3-phosphocholine and a [(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine. It derives from a palmitoleic acid.
52952112	3.7422004 9.689076 -3.2763035 -3.2318516 -4.9128118 -8.907777 -10.470104 2.8442502 0.7328191 11.672517 11.6837 -7.90125 -3.0407555 12.654622 6.510574 -4.800386 16.141176 -1.010494 -17.351206 4.645229 -4.1989994 -16.688778 -8.180399 0.08449396 -6.5456495 1.4475493 -1.06602 17.235693 -1.2443779 -11.575416 0.7279398 -2.0053632 -0.05911328 7.7079716 9.011407 2.1065588 2.0670514 7.0175414 -5.626966 -2.6917665 -6.566321 9.088007 14.732841 -10.805212 -3.9614143 -8.797217 4.6716785 -2.6898193 -2.7503867 7.146391 12.279292 -5.5006723 10.830058 2.687636 1.4192694 8.803446 -7.147089 0.7622167 -5.8050323 0.03799019 11.446043 -7.014135 -5.024726 13.651343 -4.3266287 -2.127112 6.712183 6.1186175 3.799549 -1.5533289 -9.296935 2.268899 -10.412039 1.8432271 4.9503055 -3.9524133 -5.316742 15.905242 6.5295353 10.995786 1.0029798 -4.2074704 2.0834064 6.8520947 -0.81853557 -6.391773 4.4417024 -7.350238 14.535597 -4.252555 3.4495296 -6.0945415 -2.6557448 1.8011782 -1.5384985 6.083928 2.2040868 6.4794354 -8.931134 -7.008262 -4.1621447 -14.074377 -10.2341175 -1.432552 11.7752495 7.8450437 -2.6334035 -16.173717 -1.2191086 6.8814526 -9.261285 0.8712098 -2.228576 -4.4190288 14.408752 -6.539777 2.6170917 -2.4460397 5.33585 12.01912 3.6034079 0.29080907 -7.0596347 -3.6184125 16.573084 -18.050243 12.776868 4.83792 -1.6097083 11.515311 5.322068 2.4196663 -11.153868 6.602684 14.626922 7.2799425 1.3842372 -1.3053396 5.9955683 13.711459 -4.944944 -2.8528924 -0.6799848 6.303323 10.931964 -9.712636 -6.745923 5.0576234 -11.142658 -3.0122793 4.5120897 -6.633606 -17.256113 3.609447 3.2445874 -2.7577078 7.6235256 3.2181275 8.00972 -12.077742 -4.9913187 2.3503659 -5.915478 -6.7095995 -4.7719374 1.1995034 19.427544 7.4960413 -15.991783 -9.503671 2.4549658 6.9088836 5.6724157 0.5648252 -1.7159547 -7.614752 1.4023886 7.2785034 -5.38167 3.6380115 0.9315629 3.8410306 -14.788656 -3.2274652 4.8632975 1.1589283 -13.15422 6.1110563 1.9689255 0.6138963 9.902123 -0.5625106 1.9338672 -3.8947132 2.328366 -3.2458475 14.736826 0.28483507 -0.19136898 4.0805955 -0.6173123 -8.7442465 3.7629442 14.539629 3.1999364 5.2548776 8.801609 -2.1098926 8.621675 8.024861 -0.0937843 4.8764267 -3.430065 -11.185204 5.681341 2.0864644 -1.5331936 1.0316193 0.8818758 -0.06386617 7.4775305 -15.100015 -9.683905 -2.2890491 -5.1830983 -7.9481215 4.006367 1.1370977 5.227307 3.5055861 4.2399373 9.580094 6.572324 -4.272885 -3.1105783 1.320928 2.0612268 0.1855531 -3.1402817 -13.127651 -3.9640088 -1.709478 -12.052897 3.8971841 -6.856651 -6.906173 0.99328417 4.6563516 -9.033126 -5.5721173 4.9420505 7.090796 -2.8341289 -2.119351 -3.199939 9.794942 6.554812 -5.8775487 1.3574284 -4.0288363 -9.39403 -0.623369 -6.9071145 4.256933 -9.110987 -6.9006596 -3.057712 -0.5122222 3.4891872 1.4870751 3.9111898 -5.8008904 -1.5105895 14.1592 15.377996 -4.0140224 0.37290123 8.42257 -2.1342323 -3.1386986 -18.18246 -8.924671 -3.9661021 10.168352 3.670358 -7.7669587 -8.052821 -0.27460045 14.957884 3.3895702 5.341224 -0.74062806 21.008512 3.978536 -3.1414063 -16.17934 6.992559 -4.102172 0.40340954 13.07605	7-deacetyl-7-benzoylgedunin is a limonoid that is gedunin in which the acetoxy group at position 7 is replaced by a benzoyloxy group. Isolated from Azadirachta indica, it exhibits cytotoxic activity against HL60 leukemia cells. It has a role as an antineoplastic agent and a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, an epoxide, a member of furans, a pentacyclic triterpenoid, a limonoid and a benzoate ester. It derives from a gedunin.
5283167	4.3002357 8.450972 0.91297406 -5.8939276 -2.1332955 -5.5688057 -5.914903 2.9262862 -9.151523 6.796999 10.259041 -6.557392 4.5646963 2.3428795 1.8707504 -4.174144 5.169706 5.309343 -12.640519 3.0746932 -2.22566 -3.5091207 0.0037247539 -9.597646 -5.607003 5.09512 3.9583037 11.324537 -5.70485 -6.5700035 -0.4933625 -4.42887 -3.2485843 5.324271 12.322355 7.7089796 -0.34396574 7.8093486 -0.6072803 5.327241 1.4314718 -6.953695 -0.95478296 -0.7222692 -8.396727 3.5128791 -0.6256851 1.7926902 -2.5416882 3.1350594 7.1489277 5.724908 6.035376 5.919883 1.3013653 -4.9911957 -1.7676301 1.0076315 1.6705422 -5.110577 0.6740815 -9.100688 -0.41096464 10.876934 2.7095 0.81637377 2.418826 -0.6213659 4.651164 -8.230798 5.1891394 -0.9482789 -5.5010977 1.5673717 -1.4909943 2.7187152 -4.1971073 7.6544476 3.9017708 2.9656997 -4.3709083 0.5649763 2.5507603 10.183269 1.5721807 -1.9596931 -2.1494083 -0.5297538 10.392013 -6.748165 2.9004624 3.0644867 7.5362463 -2.0608573 -1.2951676 0.9138493 -0.9599458 0.30937266 0.75239104 3.3822303 4.407905 0.7372022 -6.009134 -2.3732336 -5.9973598 5.82893 -2.114478 2.1332085 3.993038 6.1494064 -4.99707 0.62872636 -10.860471 -5.138836 -1.4573632 0.84088695 -6.874605 7.481247 5.6577024 9.700582 11.837365 0.80563694 2.5940692 1.513283 7.554442 -16.26403 8.33145 11.920796 -4.84541 8.172347 9.782061 -5.6848145 -4.3281603 2.0368438 7.797158 -5.553107 2.431444 0.5065867 12.305995 3.2400928 -2.89084 0.8636642 2.7641404 5.286788 8.549093 -14.921763 -4.3198137 8.192433 -7.3713446 -1.0657661 -1.4943666 -2.665442 -10.134781 3.530234 -0.9046132 0.2912602 0.30752388 9.002226 13.488271 -2.4478798 -10.677651 6.5769143 -0.41987032 -5.284168 8.374287 0.6908635 3.6347716 9.401485 -3.0017169 5.3070173 -0.11174794 8.873035 -0.8010397 2.86722 -2.2385108 2.9545953 12.212953 3.6963751 -6.7006073 -6.2045608 1.6616473 1.6887686 -6.9404254 -0.065024205 7.0613437 3.6705723 -4.7053275 -2.0465074 4.0176206 6.827553 2.7968314 11.15695 1.006411 -3.2659488 3.5954282 5.677118 6.5433664 3.6062531 6.1253123 1.9886951 0.1739504 2.061177 1.6384994 -0.28279662 2.71898 -4.6911564 1.091993 -5.033985 4.1155252 -2.2261884 -2.0040166 3.0904143 6.9333496 -8.572887 4.524226 -3.854348 -0.24154058 -6.379684 6.5943456 -4.0811048 -3.24394 8.885175 -5.1032276 4.594867 -14.92757 4.3600445 -7.6366773 0.11996858 -4.1543965 6.009 4.037934 1.8235586 -0.25301605 -4.4256253 3.0437534 -1.6999801 7.671483 -3.3919744 -7.180098 -7.2055945 -3.6048548 -1.8092982 1.9072869 -3.473179 1.1306242 4.8048654 -2.7036738 -0.5476971 -4.806112 9.897632 8.151922 1.3910131 -0.7072406 2.783234 3.0045838 -5.7992034 9.726538 -2.3329294 -8.401613 -5.0892706 4.686301 -5.519284 -3.9730635 -4.0895677 2.1411405 3.353507 7.9559426 -3.9255614 7.8647585 -2.7073774 -4.353975 -2.330801 -0.06572962 2.1121225 -0.57880414 11.677722 -1.3891664 1.7656803 6.586657 -4.8133807 -7.755014 6.0046296 -3.1270776 2.0433438 7.4929295 6.119623 0.66365856 -2.8751798 7.651996 7.356863 5.791859 1.5369924 4.913967 -1.7732515 2.3842225 -1.8292559 2.0109565 1.8674307 2.6110175 2.1978621	9(S)-HETE is a HETE having a (9S)-hydroxy group and (5Z)-, (7E)-, (11Z)- and (14Z)-double bonds. It derives from an icosa-5,7,11,14-tetraenoic acid.
49852294	3.3330727 3.7857482 -1.4728183 -5.323634 1.6831553 0.2316244 -3.4535422 3.3777366 -2.6238348 2.439277 6.353131 -4.87146 1.7936153 3.9874737 1.2110897 -4.953651 3.281864 -0.5216489 -6.5219045 3.6479235 -2.0393288 -3.7293396 -1.9713618 -3.1832423 1.6875908 1.3247118 0.19262046 4.457715 -2.05201 -7.3036537 1.4418408 -3.5260243 -0.9475076 4.4918566 2.6557784 4.127349 0.8939003 6.930936 -1.0308578 1.3668019 -2.1047897 -0.27186763 1.40013 -5.3103156 -2.4132745 0.20577243 3.7628958 -1.9452376 0.7559788 4.258332 4.5689354 -1.7388866 3.5577626 3.5525618 0.88293815 -2.1871552 0.1844376 -2.8746243 -3.4254925 -0.11879136 1.4352247 -0.8461507 1.1622775 2.7600222 -0.296107 2.3148742 -0.42870617 0.8895268 -1.2319114 2.5682464 -0.16361357 -0.5917804 -4.6809087 -1.0356419 -1.3204142 -0.20153351 -1.9304552 1.1788555 5.4212074 5.2158017 -0.27136514 -1.0853856 -0.16645426 3.8865983 -1.2125946 -1.5848329 1.2307425 -0.42424583 4.9181004 -1.9183428 -2.048434 1.4058741 0.16375461 1.4750643 0.1805596 3.5533276 1.075532 2.4173937 -0.37990424 1.0533799 -0.022358526 -4.2720556 -4.130685 0.74052614 -0.8961826 0.45470488 0.8755512 -4.9319687 0.3920046 3.841393 -3.9210613 -1.1333269 -4.2440968 -1.4960206 3.1692867 -0.52075005 3.9133596 2.3953218 -1.534841 4.036456 4.059916 -1.3262801 -1.2872958 -0.37498006 5.166042 -7.401374 6.6045384 1.6435995 1.1398789 4.463045 6.3594413 -1.2081873 -6.058305 4.6068716 3.460005 1.2760211 1.6904823 0.6709759 5.6341877 4.889967 -2.2437575 -1.4761231 -3.0798 -0.29533774 5.1951385 -5.6142993 -1.234452 4.410352 -5.0925326 1.5422308 2.784012 -1.8912644 -8.998347 0.588647 -2.3401027 -2.0299408 2.9914556 1.9402571 3.0967216 -4.2790604 -3.61682 -0.9478453 -6.7789807 -2.8563662 5.0209775 -1.6456207 4.6951704 6.532736 -4.869641 0.4146167 1.548355 2.7981448 3.3703954 1.115518 0.025823072 -2.5200949 5.2928414 4.6952186 -4.5003953 -2.8442898 4.014181 1.9367822 -1.5859269 0.09132006 1.2955695 -0.47931033 -5.7158284 4.093284 -0.9971336 2.2618475 3.0393808 2.414757 -2.8767748 0.44537845 -2.034576 -2.2608128 -0.10823777 0.14597267 1.06053 0.9496808 -0.7831393 -6.155062 1.2990723 3.175001 -1.8274164 -0.4421131 0.5855204 -0.3519844 2.0202339 3.362977 -2.8410654 3.9025145 3.0646298 -0.119410075 1.7410342 0.89448506 -3.2610548 1.250187 0.0384781 -1.484052 1.305352 -1.5960069 -5.3449945 0.4895196 -6.7868633 -0.048727654 3.122251 -1.9451153 0.4182335 -2.2775757 3.0713627 5.24046 -0.90540737 -3.6178184 -0.5157852 0.99453866 1.7530367 -0.25626475 -0.7339635 0.5800375 3.1235251 -1.5169989 -0.5231166 -0.878506 -1.2259067 -2.4084508 3.2164032 0.91326547 -4.0479217 2.120878 2.128721 5.4286823 3.3550758 -1.0676546 -1.1831652 -1.4097996 4.1671014 -1.4027002 0.8148744 -5.6119742 1.6134528 -0.72224474 -4.095492 -0.30542666 -1.5564665 0.8101794 -0.7299636 -0.06813179 2.8163075 1.7259097 1.9793828 -3.0071497 3.300132 4.3879247 4.447814 -5.328368 1.1991727 3.4567142 0.8083569 -1.3487222 -5.010573 -3.7060142 -3.249416 3.9923878 4.2047963 -0.9624553 2.9292305 0.09553873 3.6149242 -0.38416365 3.1065207 -0.17259759 5.897166 -4.9464173 0.4002127 -7.2561717 0.38006532 2.772068 0.12870023 3.0969262	Lidocaine hydrochloride is the anhydrous form of the hydrochloride salt of lidocaine. It has a role as a local anaesthetic and an anti-arrhythmia drug. It contains a lidocaine.
91856293	-3.8514953 8.536815 3.6299844 -5.243174 -2.0134664 -16.615265 -1.8287208 0.39113873 4.025285 3.3849804 4.88201 -6.229008 -6.1233053 2.0300167 1.9290049 -1.3046014 1.6630406 -6.42732 -18.611946 7.9177833 -7.8327 -12.983839 -7.5172186 -6.860004 -5.9900513 2.5278852 4.3892865 5.452293 -0.44911268 -9.578506 3.1829038 -4.901931 -0.19714126 7.9338126 11.375743 5.2255106 -3.8786082 8.612615 0.013676345 2.851581 -6.5998015 1.5154977 -1.9214582 -1.3462052 -4.63357 0.42954677 -0.42597258 7.34812 -1.9934793 15.981534 7.8900223 0.050992146 7.369248 2.8565094 11.684546 -0.05331505 1.5403565 8.680963 -2.8688855 -3.7574441 2.8880763 -7.97432 7.105645 6.389779 -5.8146915 1.4119712 6.8004785 0.9192327 -1.5288808 -2.065363 1.5461346 6.2061443 -10.115557 1.8865426 -4.248508 -3.1214588 -12.690102 6.048452 0.8579262 4.155247 -9.875644 -6.612 -3.1197608 4.516519 6.1300545 -5.8087764 7.5709968 4.5390353 10.82407 -1.18213 -1.8146114 -2.1050591 -0.013923138 4.307986 0.29276592 1.882507 5.178644 2.7877529 -1.9041992 -0.5125569 8.538177 0.2240394 -9.835274 -4.2966123 3.6721885 -2.1226847 -5.4639835 4.4033403 0.672273 4.766615 -6.3891196 -1.3693354 -3.0275896 -2.0359037 10.130898 -7.1337204 -4.7514544 6.7045994 6.99504 7.78597 6.250297 4.377098 -9.643793 -1.7448277 5.980529 -12.4918585 13.379795 11.647016 -8.018607 6.8209534 3.0200095 6.580431 -11.723074 12.30893 15.004334 -0.094137356 -0.19388366 -2.4901 18.489622 7.094551 -6.215184 -2.1481624 2.097312 6.580257 17.687002 -12.828565 -4.0631323 12.253674 -9.30517 1.012268 4.7426696 2.230169 -11.143525 5.321766 1.962124 2.7042885 12.508499 9.105748 16.570356 -4.5134716 -14.531631 -0.26717556 -6.809776 -4.728032 5.467132 -1.0556468 19.554958 4.1375413 -8.04137 4.0593457 4.8912797 10.940538 6.1436977 -2.7497187 -4.106255 -0.3997264 16.644718 15.272639 -6.5342875 -9.079813 -5.8061438 -0.13914832 -9.372741 3.877232 2.9614658 -0.65019727 1.052177 -3.0348952 5.160555 2.8878715 6.9625235 6.693267 2.3478227 0.995484 1.8046944 4.560084 3.2322755 2.9987993 2.0744512 -0.0043496266 -1.4559398 -0.047683813 4.68532 9.059321 4.1097593 -1.4126021 -1.1627805 0.74921304 1.2024736 3.6617374 4.00525 -2.6648524 -3.295846 -1.3782556 -3.453935 8.431813 -4.054408 0.41344073 6.818502 -3.5668232 -1.3179778 3.2328668 -1.9982586 7.8691053 -7.0440717 -3.8374949 -6.8792806 5.2581267 -2.652017 7.513541 -0.4372126 2.507871 -2.205033 -0.6442584 2.3772895 -1.7885795 6.212096 0.5356063 -11.416592 -4.9926777 0.45380688 0.10953452 1.7178998 -4.5873485 9.681607 1.8528795 -1.3426186 -4.444455 -2.8813503 2.3577185 5.5797024 4.2138762 -1.34915 6.12459 3.0043118 1.0415533 3.0379667 -9.090704 -3.5825098 3.1428638 -0.1845259 -6.3926086 0.81346107 -2.1401691 1.703373 -1.0990825 5.128157 4.571788 10.048529 -6.0306244 0.99821264 -0.46663776 -1.5224628 1.4851886 12.891777 12.059785 -2.7488134 -5.4533997 5.4258504 5.009671 -1.8872495 1.0326684 3.0123293 2.288328 12.474507 -5.14903 -4.0874414 0.13986292 10.64009 3.5658734 8.250471 -4.308665 15.392711 -7.144735 1.5410664 -14.073494 -4.5751157 -0.569939 8.179273 4.4515853	Beta-D-GlcpNAc-(1->6)-GalNAc-ol is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 6 of the galactitol moiety has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside. It is an amino disaccharide and a beta-D-glucoside.
25203234	5.0981565 8.03092 3.0635524 -4.788639 2.294352 -9.408082 -1.7871217 6.4139524 -1.2489763 5.589324 9.586111 -6.444071 -1.0286483 -2.4026394 -1.0419616 -6.2275133 -3.2951849 0.18297878 -7.8001385 3.2084215 -9.285899 -6.7037582 -8.436594 -4.180872 -5.242905 3.9442308 0.48711154 3.1150475 -3.8978612 -6.626626 -2.180669 -4.2592154 -1.0909381 4.436598 7.0766134 1.4890026 -0.78051186 6.1268115 0.30995828 4.1874022 -6.5988703 -3.1372743 -2.937628 -2.7688568 -6.2287884 3.455067 2.8750412 -0.90806746 -5.417801 0.23428589 10.918363 -1.9403036 4.9069695 2.882201 7.1143656 -2.9683905 1.3521695 -2.0865953 -7.272829 -3.0336711 3.799075 -3.321573 4.00316 2.9032543 -1.274298 4.1507363 4.1586637 -0.4536776 2.6357028 -0.37674952 1.9600455 4.019808 -8.632428 0.064199634 -4.0781198 0.6680816 -6.175034 -0.7350476 -0.13381979 5.261594 -4.055067 -5.878982 -4.358774 1.004985 0.035603054 -2.8638053 5.601937 7.0268917 3.7122364 3.106028 -1.920434 2.1124225 -0.6304955 -0.427333 -6.9988265 2.2614372 6.2509828 -2.98684 1.7114822 1.4198426 6.5234904 4.1411047 -5.1861386 -2.4294388 -3.6281562 -4.4606795 2.1936178 -3.9450514 2.3159196 6.324099 -6.392279 -3.0060575 -3.4562411 3.2787468 8.650621 1.7116957 1.240918 -3.9593832 4.6009436 2.8078575 9.2244835 -2.717986 -10.469393 0.33805013 1.2981967 -8.15262 9.973126 8.870831 2.008268 4.253821 7.026991 -0.16139555 -4.342985 5.817444 5.3291755 0.14481866 5.387296 -0.6225706 10.808867 0.47892344 0.7835817 -2.1673582 1.242412 5.201384 9.077556 -6.8988624 2.2723718 10.914376 -5.4605746 1.1895455 4.0981655 4.437872 -7.177977 -4.336015 1.0395974 2.7910318 7.499747 7.3587 5.913146 -0.37280682 -5.7526236 2.0955827 -5.4794245 -4.6352353 5.3767347 -7.9461904 7.4683485 2.6142418 -8.667162 2.1135304 2.583409 6.2981944 2.1623993 -2.7222452 -0.30027336 -4.4825854 10.222113 4.4794617 2.3354073 -8.844617 1.6491363 2.026878 -3.4840736 -2.3201578 1.7585104 -0.5605728 -0.3730048 -0.15868771 4.556195 3.2993894 6.572556 11.121541 -0.061972253 -0.7230094 -8.254587 1.32278 2.4678514 0.3990761 -1.6467834 -1.0346652 -9.831029 -3.5236197 4.23249 8.00125 1.5354596 0.5833642 2.133165 3.3991735 5.360277 7.6824627 -2.5380445 -1.2272906 -1.8449253 -0.7307657 -1.6779453 0.88237023 -2.8719387 2.39563 7.8023357 1.8314189 -1.3992797 -0.8433391 -3.448469 2.6597776 -6.86092 -3.8101628 -2.050022 -3.242191 -4.3136935 2.706629 -3.3136418 5.1887965 -4.8688593 -1.233239 3.7889695 -0.04267683 7.868965 -3.6278677 0.9415288 0.38979718 6.066184 1.9244148 -0.5904794 -4.8613873 5.0254683 -2.6235902 -0.9837897 2.166194 0.12655222 2.7734036 4.155587 1.1344829 2.133517 3.5507467 0.1319536 3.767965 1.3007606 -8.987032 1.5579072 -0.8556508 3.3766851 -2.403764 2.7547517 -2.7748144 7.0927033 -0.30927342 0.8658025 2.788173 5.454767 -2.6504114 -2.7187977 4.383497 7.206383 -2.4973414 7.4907584 3.027375 3.1655045 -6.270723 -0.76226914 1.8415643 4.4022026 -5.958278 -6.648728 -2.8279953 7.645878 -3.6475496 1.5427054 -2.2369497 1.0928905 -2.2938685 9.774835 0.5671828 2.493284 -5.3498616 1.8431542 -4.47907 -5.4342585 3.8556874 5.682904 4.13742	N-phosphonato-L-lombricine(2-) is an alpha-amino-acid anion obtained via deprotonation of the carboxy and phoisphate groups as well as protonation of the amino and guanidino groups of N-phospho-L-lombricine; major species at pH 7.3. It is an alpha-amino-acid anion and an organophosphate oxoanion. It is a conjugate base of a N-phospho-L-lombricine.
129626622	3.0010438 9.628761 1.5459323 -6.662473 -3.2123764 -7.8573875 -6.318445 3.3959124 -8.240814 5.6725783 9.694782 -7.804857 2.0514674 2.3274372 0.97024906 -3.4902873 2.3061938 3.5088027 -13.030616 3.2443876 -5.7999587 -5.073836 -1.2831092 -10.363373 -5.790747 7.015524 4.109349 10.843688 -5.7303877 -7.4470577 -0.32016966 -6.8377986 -3.3134747 6.2662363 11.668893 7.207799 -0.9481624 8.603816 -3.4869232 6.754711 -0.49528345 -7.890198 -0.82761085 -0.9444663 -9.363758 2.6409106 -0.90003896 2.5299413 -3.2670102 5.4905205 8.470138 4.7207265 6.935053 6.1605825 3.8563557 -4.14235 1.2152323 1.4712771 -0.24196075 -4.9713445 0.17171866 -10.676218 1.4561696 10.646868 2.5658607 0.24536946 3.4057124 -0.96536314 2.9699128 -6.882116 4.423435 1.5705823 -6.1978717 1.6982601 -3.4209464 3.3087423 -4.520193 6.423269 3.005137 2.5727677 -5.578351 -1.5539947 2.8340213 8.084025 2.2708375 -3.471707 0.17074917 1.6639841 10.244895 -5.4355536 1.815264 1.5203811 5.407966 -2.0206795 -0.5074013 2.964946 -0.6997123 0.9581162 -0.10983142 3.2771783 5.8232574 1.0023203 -6.229922 -4.195101 -5.403085 3.4396229 -2.9702396 3.3359566 3.210593 6.487713 -6.099419 -0.87474114 -10.948841 -3.8941095 0.6056683 0.3310625 -6.700015 5.8868165 6.47719 9.513792 12.117033 1.9638969 -1.2094238 1.5533074 6.3656654 -14.329674 8.723886 13.211466 -5.3534803 6.6746416 10.317831 -4.5892816 -4.6626124 1.563451 8.023758 -5.375874 1.9642031 -0.12260949 13.368949 1.0364375 -3.009656 0.4998327 2.5591445 6.999669 9.272893 -14.549373 -2.6437192 7.6101704 -6.152295 0.07806141 -0.6666721 -2.0374663 -11.458648 3.0819147 -1.5416845 0.8621801 2.08386 9.358429 12.676993 -2.4537287 -10.057737 6.070587 -0.6440316 -6.845302 7.4979095 0.40197584 4.7050424 6.430393 -2.9446888 6.305261 -0.5484832 10.367943 -1.0194232 0.7964492 -2.6413016 1.7653008 12.545678 5.881592 -6.432569 -9.891874 0.7245072 1.7343735 -8.062027 1.5464808 7.215047 2.7585814 -3.7289197 -1.4248905 5.9529815 8.276109 3.6252224 11.844398 -0.22816752 -3.0982409 2.0861604 5.161076 5.065397 4.1150594 4.275648 0.1546878 -0.6957476 1.9174422 2.9481921 0.8874303 4.7455735 -4.2221317 -0.052745167 -3.8800473 4.482563 -1.353561 -0.547927 0.92438185 5.37551 -7.1440454 2.109528 -1.4216394 -1.692191 -5.3197026 6.385098 -4.149974 -2.7777019 6.22205 -3.3747942 4.867075 -15.479376 2.9744554 -7.085485 0.7454029 -5.8132706 7.00875 2.8767831 1.773879 -1.437094 -4.4571304 5.3449697 -3.564424 8.841156 -2.8941865 -7.4951696 -5.619449 -1.865905 -2.1206863 2.5052612 -4.6097813 5.155053 4.3165836 -3.681046 -1.0933225 -4.895042 8.924736 8.835267 2.2391949 -0.50409544 5.373434 2.638497 -5.385877 9.310455 -2.3392901 -7.5904207 -3.3653781 5.759977 -4.8055854 -2.811583 -4.2302737 3.1038935 4.092951 6.7432885 -3.262313 8.545963 -4.098705 -2.5557113 -2.13853 -1.0951575 2.0188773 2.6681502 11.857956 -0.22551595 0.18129478 6.0329185 -3.6338594 -6.4233704 4.958642 -2.287304 2.4294868 9.819538 5.391513 -1.0206574 -2.5807207 8.016709 6.1660714 6.636783 2.2759223 7.1176233 -4.804874 1.2022476 -4.478738 0.6312786 1.5297061 2.7672124 1.9651957	11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoate(1-) is a trihydroxyicosatrienoate that is the conjugate base of 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoic acid.
23726261	2.289163 10.553787 5.495478 -11.670218 3.6041696 -16.832874 -4.502323 8.018584 -3.66526 5.6927767 8.371581 -15.803199 -3.4073963 -1.40787 -0.92825407 -6.66277 -1.423552 3.0285134 -24.488163 4.109634 -12.735188 -13.481566 -4.329131 -21.5498 -7.716135 13.292221 2.6209564 12.537323 -7.8438063 -12.347394 3.2057204 -8.667243 -0.50240403 13.235355 16.839582 9.424898 -9.944511 23.992262 -3.5589707 11.423843 -9.606218 -12.713046 -1.9469409 -2.6464064 -15.52559 0.058431625 -4.2920523 8.786787 -1.439499 19.953106 13.3206215 4.9812455 12.343809 7.875769 14.073802 -9.073173 3.0965054 3.2044053 -0.7176721 -5.530322 -1.4672874 -20.010384 5.3805614 20.504194 6.251918 0.4365446 1.3735497 -0.9181255 1.9959977 -5.2994933 -0.39565098 0.43072316 -10.710563 10.32966 -4.1062813 -1.8229976 -8.160328 12.449301 0.4483021 3.6835268 -14.233668 -6.9522347 -0.86104023 11.7521925 6.0978894 -3.1256588 10.712479 6.635882 21.514284 -9.191171 3.4090343 7.4700603 6.8256745 -0.56155 2.4996605 -1.3768324 5.0983934 2.2508464 6.4938054 10.385434 11.958809 7.4848537 -12.988552 -2.181346 -7.016639 7.446659 0.82744306 5.8936677 4.7883916 14.368168 -10.303646 8.439104 -9.692347 -3.823801 9.246904 -6.5824986 -5.2078958 8.576273 13.522443 17.062723 20.252287 8.038247 -17.289654 -2.2709856 7.7859178 -27.590452 16.751883 20.114288 -3.898055 11.9726095 16.502432 -6.1614637 -10.859392 13.227779 19.460014 -2.7658665 7.5563965 2.1971376 26.729753 3.1756027 -13.581201 1.2268363 3.2217197 9.568121 26.161652 -24.914352 -10.40017 21.708807 -16.87977 3.5219557 9.242941 1.389077 -14.344904 6.944963 -7.638593 7.7810135 16.61304 19.2263 29.295254 -3.4860086 -21.857845 3.057484 -12.1151905 -12.299363 13.997396 1.4245783 22.21315 14.460853 -10.138311 11.310312 8.769182 18.953415 1.3154941 -1.458797 -5.891696 -0.35620707 26.585825 14.98479 -20.67938 -22.527552 -3.084697 2.6516092 -12.080516 4.133216 11.996499 5.1182647 -0.26711094 -2.8798041 9.863453 13.511732 6.904753 20.67528 -4.012194 0.9099834 -0.09859344 5.405897 1.3869468 11.350333 8.1552105 1.8738179 -8.7999735 -1.2931089 7.847004 10.813926 5.1579084 -11.861132 -1.1299238 1.4500178 0.2171516 4.302202 -3.0873594 -3.2369523 3.9400516 -13.5613165 -2.7464666 4.5345263 -12.397912 -1.6954284 14.806026 -8.968122 -6.0586066 7.541536 -6.6903996 10.882402 -27.52184 -1.2272774 -11.778251 1.9032484 -9.023801 13.598714 -0.40633094 3.326692 -7.841293 -5.499569 1.4520491 -0.5097097 20.599863 1.6758702 -12.50713 -0.75253886 -2.3868716 -6.0765047 5.134538 -4.815691 11.611591 6.55255 3.399354 -7.786973 -6.80181 10.599538 10.609431 0.87138444 -3.7215064 7.2449574 5.188307 -1.5166036 9.190757 -16.674795 -13.029077 -3.8106766 0.6339918 -10.954019 -0.118011355 -6.4754295 9.27959 -1.962908 4.703153 -7.1690035 16.447859 -6.552937 -6.4068866 -5.67248 0.36314473 3.168486 9.917821 22.685188 -6.9333854 -9.273766 13.530914 -2.4568884 -6.4474416 -2.7774425 -2.5795965 -2.3764827 19.765684 2.3597538 -1.3552543 -2.0252948 15.572576 9.990743 14.736341 1.3320048 18.544744 -3.3364406 6.312986 -18.322548 5.81739 -1.5546029 10.502369 9.728936	1-O-(alpha-D-galactopyranosyl)-N-tetradecanoylphytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a tetradecanoic acid.
91972246	3.0642593 17.715153 2.4831526 -1.5983691 4.6614995 -25.668146 -2.7840872 10.921029 13.27824 7.83424 6.107211 -13.310671 -5.8360963 12.007356 6.179641 -4.848029 6.8554688 -3.045728 -30.956459 12.931101 -11.878717 -14.2805805 -17.456799 -7.8886795 -13.6102915 2.9416227 -1.6113483 12.12278 -1.8346628 -12.163796 1.5531871 1.3888015 4.8641458 10.103943 19.768885 1.0539501 -0.093909964 14.931075 4.0990405 -2.5075862 -12.801354 5.636041 -4.0215435 -4.6400285 -13.07102 -0.13639644 3.1421173 3.6530025 -0.016419861 13.06603 14.247339 -3.909759 10.296718 8.448613 15.897073 -3.8881238 -3.554797 -0.03394924 -8.659571 -7.9476657 3.3356657 -9.5865755 5.6728945 10.8499565 -8.153425 0.15573546 4.078538 2.8805084 4.882404 -0.4051864 2.2384021 5.198112 -15.632318 6.6118994 -0.52862597 -0.85043585 -18.072039 13.615915 2.5851278 5.861963 -6.244669 -9.129957 -1.1495001 6.343666 0.23263484 -0.59100497 12.339868 5.295552 11.2810955 -10.284632 -3.3400195 -2.639779 4.889436 0.9450207 -4.877146 -2.8296695 12.676751 -2.2346833 2.928399 -3.0421295 8.290929 2.4367864 -16.103376 -1.1983528 4.122683 0.68247753 4.512989 -1.6909242 4.723688 12.973137 -10.720224 2.3217068 -3.6478982 -3.914403 16.264862 -5.152614 -2.159596 3.14249 15.624962 10.212811 14.967072 -0.017629236 -23.068815 -1.8694292 10.576604 -20.082508 25.752026 11.997154 -6.925325 14.175183 5.8434467 3.9779766 -15.713946 17.504202 28.527641 3.4385517 8.942361 -1.2651045 21.647789 16.683893 -1.6796856 -2.524155 3.701572 10.539116 25.295265 -13.589913 -7.4540267 23.192797 -20.205637 3.4892325 15.433892 1.8501246 -22.6757 1.2378627 -4.005637 7.5121922 21.816843 17.268179 22.149921 -8.203529 -15.853832 0.5812166 -18.716206 -4.7383313 5.742792 -10.857478 34.07977 9.7697115 -11.141426 -1.3064018 8.732229 7.49169 13.475484 -5.71294 -0.5537686 -2.0694146 16.546726 6.935932 2.4945424 1.1404043 -5.347915 -0.4699543 -7.4539933 -3.774156 11.59396 -1.7539631 0.3467258 -6.5846663 1.4340782 -4.1302323 15.343115 7.5018144 2.5854754 0.3995805 -3.634305 6.419057 1.1995643 -3.266768 -1.9114962 -0.8840253 -4.411337 -6.131 9.989532 15.70818 6.7120395 2.3179119 1.01237 -4.53945 7.8750634 12.69415 3.7423575 2.569359 -3.5236912 3.5178742 -2.2411902 10.597141 -1.0235517 5.1502976 10.0158 -5.3266363 -4.126947 -12.2510395 -7.009701 8.812689 -11.035683 -11.03118 -7.4531937 -0.7267898 4.5690174 -1.9446474 0.82912123 8.334717 -1.1761537 -1.1836547 -3.2501438 2.4971886 16.855898 -2.23947 -8.90475 -6.2861786 -0.26690945 -5.343078 -4.606859 -1.7126604 10.347055 -2.1093087 1.2482374 -8.314315 -2.7595274 -3.8417158 8.603143 6.0033154 0.3063204 1.7404774 3.5929332 11.225202 -0.33463743 -20.436954 -8.098549 -1.6567543 -6.4077168 -7.6425548 0.5604428 0.94304967 3.19915 -4.5958176 4.5201454 2.391486 4.466837 -1.9039395 0.1022152 5.911711 8.831176 -3.0704608 20.35473 10.720602 0.03960617 -12.194458 1.7350101 4.8128824 2.503927 -7.0436573 -2.2529502 -1.0264531 8.190101 -13.036234 -1.5109348 -9.335736 8.932988 -3.282904 8.798452 -5.5605145 15.587133 -5.105218 3.7410665 -13.546923 -3.642291 0.97291416 5.3250775 6.6875124	2''-O-glutaryl-ADP-D-ribose is a nucleotide-sugar having ADP as the nucleotide fragment and 2-O-glutaryl-D-ribofuranos-5-yl as the sugar component. It derives from an ADP-D-ribose. It is a conjugate acid of a 2''-O-glutaryl-ADP-D-ribose(3-).
4917	2.2783093 8.705791 -3.57253 -3.4895298 2.529137 -4.9104843 -13.56253 3.2601733 -7.159251 2.7752433 6.531833 -7.980217 -1.9573966 11.180226 1.7078453 -0.7353433 5.9594975 3.8792698 -6.132407 5.3621845 -4.895034 2.8209345 -4.8930373 -8.813638 0.71164334 0.14595833 -1.2149252 10.334389 -4.604138 -5.846416 -1.5181769 -1.1433206 1.7814548 4.846866 -0.24913265 1.9888167 3.7941585 3.8194103 -4.21953 -2.6481688 -4.885674 -2.6118026 7.5047507 -1.5977775 -3.26283 -0.32624835 8.297043 -7.9246106 1.1811842 -2.7150164 4.839612 -0.24929725 4.5970855 -1.4565985 -6.6836214 0.11447875 -4.463831 -4.2619114 -6.551505 -2.2795782 2.1959226 -0.6610759 -2.7119732 5.844551 -0.25827473 1.3505896 -3.278412 -0.89967763 -2.0432546 2.7542953 1.1143124 1.3401239 0.09312379 -1.2909536 -1.5271885 -2.958361 0.33623815 10.048627 10.043996 8.363713 2.200205 -4.761817 0.9652051 3.9114676 -0.5482526 -3.1412706 3.1419082 -0.14520074 12.888104 -5.021354 -1.7846433 -5.5652885 -0.7371988 0.44961342 -3.365365 6.4174457 -6.6965985 0.6815066 -7.0848336 4.8120375 -1.9431583 -6.130304 -6.5772758 -0.48953703 0.28430837 4.235254 1.0289606 -4.1696243 -0.7281025 6.244396 -1.5222542 -3.8058727 -5.8966174 -4.64276 9.485492 -4.9656563 0.16064505 3.38654 0.5929018 7.6725426 1.1005476 -3.2504168 -5.069841 3.2876692 7.7339406 -9.559268 7.813717 7.6115055 3.6838884 4.8177886 5.2866607 -4.095854 -12.050052 6.1073112 7.9498186 3.202755 0.07761422 -2.2872534 1.0536172 3.6073298 -3.9016156 2.5797617 5.1368513 2.1644804 10.611956 -4.8797784 -5.6457295 7.5744944 -6.2342844 2.3750527 8.813066 -6.878502 -6.341235 -0.31386054 -3.4095547 -1.535553 1.4273385 2.1965892 3.4386168 -4.856633 -0.954728 -1.9437561 -12.812632 -3.8322322 1.0800772 -5.4274297 13.213446 5.7760005 -1.7853589 -2.2052763 -1.9736369 -1.6206734 8.062651 -1.663324 4.456666 -3.6992154 3.1295624 1.4821627 -10.136459 1.1905698 8.841241 2.1596818 -4.7272625 -3.3584583 5.4696736 -0.17000918 -5.518523 6.5729256 -4.123625 2.2087011 12.474362 -2.3764174 0.88645947 -1.7239401 -6.012659 -1.3715521 -0.023825914 -1.6585029 0.054673586 2.074994 7.540886 -9.559081 0.7866361 -1.3983705 4.004175 3.1528065 1.8405678 -5.1600595 3.0640419 2.8528414 0.19408096 5.2864933 3.426547 3.3914955 6.4869237 0.11333237 -0.58797383 -2.000543 -5.963341 -1.3924832 8.253605 -11.4278555 -6.6722383 -8.993109 -8.490602 -1.6145678 3.362733 -7.2242985 2.2734613 -1.6556518 3.2999575 5.7512465 4.5066767 -1.1474905 -0.54631037 0.8609605 -2.2817736 2.353994 -0.5270561 -0.21851298 1.2117234 -11.138913 -7.515972 1.2554164 -4.464744 -1.500534 5.746143 2.4043403 -7.2198925 3.579093 7.33644 9.668316 8.267058 -2.828075 -6.394231 -0.46480048 5.059541 -3.319486 -1.6571791 -11.153656 0.449629 -2.072974 -7.135839 4.0251646 -6.40046 -2.2330651 -4.100963 -0.5252695 2.9982615 5.7966037 0.097071916 -4.2365403 -0.6968708 9.782233 12.816445 -5.467666 -1.3959552 3.8138666 -6.7995024 -3.6949987 -11.391658 -4.9290476 -6.907603 4.396855 3.0513787 -1.2830632 4.5289845 -1.2694623 2.9451573 -0.36044642 0.9152794 1.7391882 9.756461 -4.9185276 4.8546925 -5.116532 1.5895535 3.0025516 1.0163373 2.5252745	Prochlorperazine is a member of the class of phenothiazines that is 10H-phenothiazine having a chloro substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has a role as an antiemetic, a dopaminergic antagonist, an alpha-adrenergic antagonist, a cholinergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and a dopamine receptor D2 antagonist. It is an organochlorine compound, a N-alkylpiperazine, a N-methylpiperazine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine.
45266612	8.173804 19.078735 5.1492224 -14.757514 5.645237 -27.0002 -3.6388433 18.689417 2.3780622 14.397673 16.645891 -23.027683 -1.9641972 9.4709835 3.9883747 -13.629787 1.5897193 -2.874319 -33.940147 12.435423 -28.095345 -20.613527 -21.230495 -22.15942 -20.160189 9.075732 5.5093193 25.24332 -11.919373 -18.428215 -0.31085736 -4.9303784 -1.5976417 19.32969 24.754665 11.679616 0.63000244 20.891367 -4.751831 8.827728 -12.444859 -4.860756 -5.0575714 -10.556099 -24.668413 0.06558222 7.989357 2.1490557 -2.8224602 12.849398 24.677092 -1.0372005 14.756201 12.633395 20.575983 -8.68971 5.938753 -2.565561 -8.934656 -14.294395 3.4292297 -19.517923 13.696621 21.107409 -2.7511451 2.2348523 11.020954 2.3752782 5.7463856 0.56108 -0.49641928 9.848153 -25.357988 8.376246 -5.047665 1.8840339 -20.732841 12.019332 7.746542 10.010477 -13.383991 -8.180391 -2.5158966 11.285158 4.722091 -6.122155 16.62411 9.35344 25.363768 -9.506357 -5.345664 0.60095054 6.8818336 1.4656782 -8.097429 4.8337045 12.790759 0.58115774 4.610095 7.552562 11.025985 11.566519 -12.3869505 -3.1068974 -6.169209 -1.6636444 -2.5598085 -0.17548472 6.59985 26.548939 -22.20453 -6.954515 -18.171768 -1.8082486 14.535819 -0.99826336 -2.0470085 2.9961805 16.468058 19.214025 23.965424 0.7119961 -27.569603 1.8249002 9.899978 -29.36963 33.986946 24.073523 -3.5370624 19.522076 22.294695 -3.718937 -21.970371 20.033709 24.69274 -0.69380105 6.7451935 2.539346 35.54545 11.775367 -5.8386083 -6.292642 2.7518866 19.700108 29.71249 -31.70003 -5.5847416 28.381365 -25.356886 3.0607731 12.980885 -0.9795341 -29.097166 6.5829744 -4.0386906 1.721936 19.222652 24.95637 26.91291 -9.856521 -16.357975 4.2704554 -21.674994 -17.547905 8.7664385 -12.498967 29.576326 15.344551 -20.504013 -0.10094501 6.7790008 19.334602 8.02882 -5.123439 -1.6049385 -11.943904 28.960564 15.3094425 -8.358357 -18.183558 5.068523 0.19502664 -8.163235 -1.2605565 15.9370575 4.0250244 -4.512397 0.7853473 6.8490615 7.6046686 16.447575 21.462212 -0.9530976 -6.8239503 -7.4561057 2.8790648 2.483691 -0.2550089 -0.5784663 -0.39281112 -11.438454 -9.684273 13.627356 21.913128 2.6339657 0.50409216 4.8560863 -3.3139064 16.200212 14.198528 1.9261781 -0.09552738 -2.6725996 0.50735694 -3.9748163 10.936832 -5.865157 8.374729 17.028399 -1.1297561 -4.7030325 -7.3723083 -11.9425535 8.328263 -26.560831 -9.732068 -7.232669 2.0787663 -3.2099326 3.691628 0.0010822183 14.362538 -9.358321 -10.418834 7.620937 0.54958385 23.07873 -5.5370665 -2.0630066 -5.1594973 4.2605762 2.4356546 1.8390163 -9.22639 15.9822235 1.3928665 1.3954518 -8.092217 -6.9460683 -0.8068602 16.702082 7.8001313 7.1365414 2.7228808 -3.8843024 6.335797 7.317125 -20.016323 -6.126391 -1.7925651 0.27941132 -9.162004 -3.7291746 -2.9764156 11.90835 0.1723698 7.485242 3.4609888 13.208291 -7.779517 -0.8687072 1.3903155 13.636921 0.2044399 27.551727 6.151264 1.2286397 -11.375497 2.6268277 0.5860547 -3.3031044 -5.7649174 -10.800327 2.4967265 19.114002 -7.3618517 -3.4296138 -8.13743 10.803713 -2.971988 22.132776 4.4240174 18.32051 -11.627822 1.148864 -25.51928 -2.933409 9.973338 6.470016 10.344717	Phytanoyl-CoA(4-) is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of phytanoyl-CoA. It has a role as a human metabolite. It is a multi-methyl-branched fatty acyl-CoA(4-), a 3-methyl fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a phytanoyl-CoA.
56927934	2.789614 17.49594 -0.41488856 -31.215698 -3.0475812 -31.962797 -12.895721 9.791576 -18.150967 9.803276 22.640743 -28.040762 6.4527874 3.2228081 1.6572448 -13.012033 6.3038354 -0.1081063 -28.212912 11.629322 -22.387913 -14.345431 -17.729366 -31.188372 -11.793741 5.117751 14.290878 32.66962 -15.747334 -20.777811 2.0636787 -8.330563 2.051288 20.984852 17.13979 12.48383 -2.8957407 12.669917 2.9262831 19.617966 -3.091403 -4.7985125 3.0659692 -3.7608678 -27.364252 -4.294866 8.072592 2.029899 -6.4819727 21.43009 24.034658 4.0159707 5.459562 17.13081 14.205559 -3.3161461 8.188503 -0.15010197 -7.166285 -10.068426 -2.7256992 -17.107925 15.014656 23.38822 -18.523668 13.102272 10.174295 5.6493397 2.4363215 6.638873 2.9650912 19.099539 -25.67115 1.7699323 -12.45087 -2.8499727 -21.24569 8.102833 10.01805 19.299116 -28.184916 -11.967468 -9.199986 22.771914 15.872891 -15.792353 3.706272 4.6625814 29.817472 -5.591229 -2.9505267 -1.1243793 -0.6834593 16.089527 -4.8942094 6.299974 1.8042121 -1.8993189 -13.994036 5.8469763 7.213594 -0.9729016 -21.431974 -13.625034 4.2349644 -3.710215 -11.340733 -7.8306594 -1.1335862 25.089443 -19.25917 -14.736399 -23.907484 5.9730144 9.300161 -17.191055 3.9469771 15.495794 15.789528 26.76711 11.011073 2.3881357 -8.778761 1.406734 21.695671 -35.854797 38.66855 34.021942 -1.1399672 14.218405 33.338272 4.188463 -31.533394 27.347685 25.797379 -4.656632 -7.6283655 0.31549245 40.82114 10.738918 -9.148408 -8.580036 6.596191 24.794857 32.27646 -42.8414 -8.51235 20.037218 -30.495022 3.1620948 5.9036474 -3.3657947 -26.272352 12.833774 -3.2358313 -4.152359 17.376795 18.153156 27.939754 -19.904093 -35.964397 1.5968482 -17.01791 -27.115456 7.1941876 -22.084425 39.829174 21.850597 -18.419035 -1.4065877 -9.618211 18.798872 8.8856 5.530826 -4.2874084 -15.659468 35.82295 32.01711 -37.84044 -33.896324 22.324339 -1.6937661 -20.272736 8.802739 24.62122 9.739755 -14.745355 4.08088 7.6844254 20.690344 26.631205 21.561653 10.350531 -20.975517 -12.482038 1.8788486 13.000391 6.2915506 8.7795925 -0.2857037 -5.2746415 -17.90573 9.549868 18.135983 -1.3052285 -4.465789 17.428991 7.0486298 15.716421 15.971041 0.56382054 3.9448807 2.985291 -7.5642433 12.897416 14.217635 -18.242218 -2.722838 9.774293 -0.085169315 8.640635 3.6841028 -19.472372 2.8387923 -36.433117 5.4098387 -4.7069616 3.0767543 -19.767658 15.576966 2.312046 11.777576 -21.130136 -13.893715 11.513123 12.731201 10.025835 -1.4525979 -3.7342248 -3.5086086 8.793943 0.27156198 -4.2906847 -6.9980083 -0.9692791 -10.142215 1.7623472 -3.327091 -21.48615 14.297702 24.52259 13.622644 4.5773897 9.380271 -10.161311 1.6874932 24.311304 -18.814447 3.5058835 -9.520853 -0.09834796 -21.775473 -16.22506 2.9207819 -0.7395111 5.518176 9.884124 13.851131 25.942335 -4.384292 -7.8292184 -5.4164686 8.598653 22.21265 30.030611 -8.69184 -1.5348058 4.4848714 -7.2119303 -6.9717426 -29.304632 -0.1797899 -14.2204685 13.293265 24.361301 -4.6070833 3.3734944 0.66036403 21.208385 -0.50460386 33.987164 1.7294159 24.749817 -10.755247 -6.213211 -27.671635 4.745678 -0.674613 11.966546 10.65248	M-factor is a nine-membered oligopeptide that consists of tyrosyl, threonyl, prolyl, lysyl, valyl, prolyl, tyrosyl, methionyl and methyl S-farnesylcysteinate residues joined in sequence. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Minus. It is an oligopeptide, a peptide pheromone and a methyl ester.
25273521	0.7299794 8.048098 -6.359061 -2.304666 1.9541734 -8.829678 -13.232214 4.8454027 -0.032921135 2.4809523 5.900868 -9.866046 -4.9801927 14.021076 0.040861122 -1.3538326 7.9263334 0.75870746 -12.409025 9.09431 -10.364506 -3.432093 -4.390907 -9.11545 -1.5518386 -1.7187694 1.2227434 6.917544 0.06449722 -2.8231165 1.0014355 1.2529473 4.2274213 8.244898 1.9911463 2.9265223 8.0111265 4.608237 -1.7471412 -4.08013 -4.1473203 1.9011465 3.4861271 -4.837277 -3.3499541 -1.7589579 7.0241637 -5.9839387 1.4190072 2.1400962 7.657394 0.87617856 3.9579988 4.227643 -5.4456124 0.25057408 -2.4868255 -7.1488485 -5.713889 -3.1644323 3.1521907 -0.20481403 -1.1464801 2.5305154 -3.5971463 0.5127486 0.724666 2.8078556 0.011027575 5.2435956 0.019563843 1.3024107 -1.1118993 -2.3751836 -3.659979 -3.9065557 -1.3959596 10.102849 14.323151 7.894502 1.9246866 -8.1517105 0.8507057 3.6682038 1.1630943 -6.0196757 1.6371479 1.5433639 12.853845 -6.3359394 -5.4417915 -8.835074 -0.6284591 -1.0924789 -2.864584 3.6778429 -0.1160094 -3.5062485 -8.125672 3.5262158 -0.84199476 -7.607846 -7.7468147 -2.0136395 5.7014265 3.2152495 1.0606967 -0.70200884 -2.6801429 4.8677745 -3.9608774 -0.5646882 -0.60778606 -2.225543 10.432343 -9.644615 1.0931097 4.0601125 5.113979 8.584321 6.9904284 -5.1220036 -10.535326 -1.4243575 7.0253124 -5.3058352 12.873183 7.3739214 -1.5924826 3.5416481 8.39614 0.5514119 -15.752111 5.448963 16.194323 5.5452456 2.5778685 -4.369802 4.499963 9.2350445 -2.395111 -1.1000588 1.9068415 7.5158086 10.22413 -7.6913953 -6.1914535 7.524989 -7.657542 2.5088186 7.7865934 -4.3348866 -10.849057 2.0732946 -3.5146878 -1.7936926 10.780725 3.643853 1.8493541 -7.6407824 -2.833511 -4.057501 -8.769435 -2.4813893 2.6812594 -10.948519 14.850613 0.8057426 -4.4798684 -2.1738558 -1.7782052 -5.072559 14.138731 -4.2391996 7.208372 -3.89536 4.486967 0.8600614 -2.5115604 4.478011 10.011589 0.4517585 -3.9725394 -3.5957017 9.042613 -2.7744927 -7.4851494 3.3922768 1.8364455 2.629757 13.430091 -2.3818095 -1.2613896 -3.1991134 -6.9570494 -2.3416665 1.0539535 -3.656176 -1.6460037 2.6117764 4.9821854 -5.3979926 -0.12123443 2.134316 -0.90331346 5.686246 1.0862179 -4.814345 7.8382683 5.429712 -1.4731022 8.866116 3.3490152 6.853686 10.660779 2.9288507 -2.0632443 0.9035205 -8.18256 -3.8706784 5.318632 -11.73653 -9.773656 -4.858654 -8.769428 -3.3557253 4.0169225 -4.3517423 3.3274362 -3.271216 0.84032714 11.333313 2.8134038 -3.1599457 -1.5322006 2.6944606 -1.4054914 5.2732577 3.4079587 -0.31769437 2.198025 -10.4640875 -9.579914 5.619717 -1.2960637 -4.0347285 6.508504 5.744717 -8.875632 -0.1605848 7.955446 7.8460827 9.43068 0.27714175 -8.848366 1.0523404 5.614393 -10.8633995 5.365545 -8.7812805 -4.0559106 -2.6208978 -6.1277533 6.184533 -11.381121 -3.0927606 -1.8104737 -1.0373241 1.1219678 4.1457086 5.7000327 0.16417141 1.9127818 9.374713 16.240454 -6.122207 2.2181811 0.7648444 -4.8129253 -3.3609989 -9.252724 -4.2617345 -4.871605 6.275923 2.8516366 -5.675061 -0.23420076 -3.1348538 2.5977483 -0.89673346 2.0397575 -2.039402 13.121318 -5.645518 1.8701929 -11.419872 2.466652 2.2147272 1.7130136 6.5067058	(S)-tosufloxacin(1+) is a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium having S configuration. It is a conjugate acid of a (S)-tosufloxacin. It is an enantiomer of a (R)-tosufloxacin(1+).
72193637	-3.3217921 6.246759 -3.3480873 -4.7809567 1.4879217 -18.03382 -5.5606785 2.309311 1.531389 3.4224854 12.236274 -13.87066 0.47110838 20.70638 15.375603 5.057933 12.889233 -0.868634 -24.434456 10.433462 -6.193556 -16.074509 0.7256892 -10.77174 2.349335 2.4560614 2.4612813 17.766562 -2.236504 -1.2007709 1.7510225 -4.352822 9.741437 10.594348 4.616332 3.1614006 1.4519857 4.426537 -0.55482674 -7.356682 -7.63067 2.6910188 -0.5050359 -12.239678 5.735219 -6.353756 14.022289 -7.250975 5.288596 19.806742 10.747802 -1.6312362 8.342091 5.1923347 0.21320699 8.004813 -17.204275 -2.1341028 -4.811468 -3.717143 -4.9304037 -7.0807514 -4.1273932 5.614612 -0.6333942 -7.8351636 5.089265 6.6247115 -3.9979143 6.157707 7.770749 -1.9040666 -0.77721924 2.2198837 -2.0936618 -11.797611 -15.710999 22.10263 16.537378 10.039005 2.801459 -9.046526 -1.8214008 -1.5344554 3.3593676 -4.906879 -0.6936543 -7.49846 20.477068 -7.528368 0.03003881 -11.844371 -2.6761441 0.41215128 2.5046444 4.290082 4.5596576 3.5432265 -9.648821 -2.112897 6.1763387 -17.142433 -18.54054 -2.7065783 14.932966 4.140089 -4.5520496 -5.2503047 4.8553023 -5.874538 -10.259562 -1.7128233 -0.52833337 -0.48098934 17.657179 -11.876538 0.15455517 -4.7860823 6.5016255 14.388328 9.703474 1.7648574 -12.237511 -5.986166 16.420355 -16.128675 11.0122175 10.872927 -13.431567 6.3889413 1.5248168 3.3035011 -17.501762 -0.82930124 24.21768 13.32202 -1.6104411 -7.015296 10.152668 16.103813 -7.5309873 -3.8615985 -1.2395167 9.366379 20.122602 -13.484694 -4.4423003 2.7857873 -15.887501 3.3769796 16.086834 -3.693944 -29.084064 6.4840117 -6.9089065 6.6741276 17.747583 2.8182256 -1.672138 -15.81997 -9.799273 1.7019484 -1.2966921 -6.756366 12.923179 -5.7005777 26.78926 9.131543 -6.090229 -13.1027 -3.0372005 6.4304547 14.600697 -5.264659 2.06615 -1.0167625 6.833051 5.159492 -6.4664936 11.562502 3.457273 -4.1439524 -21.822456 -7.7358685 7.7820706 -6.675513 -6.154154 0.60365546 0.18353899 5.0929213 7.1579533 0.66713876 2.7396874 3.573223 -14.752179 2.2418716 9.726647 -6.1171465 -2.4525042 -1.8843583 7.6648693 -15.816784 7.372484 8.719237 0.021637067 -4.316877 -3.9252703 -4.4935327 8.392716 5.541144 -1.0658075 10.030336 -2.5853567 -6.7864127 4.421258 3.2181814 -0.53339946 6.6155434 -0.7521045 -9.231535 6.4027042 -16.062536 -8.153774 0.99054974 -10.889918 -8.492564 6.8176155 -4.666321 1.987077 -8.041304 12.716612 13.372689 6.9422555 -0.13280167 -8.871713 -0.11325151 -4.108094 3.0931163 -2.4588487 -10.328752 -0.150858 -12.6012335 -11.39671 1.1333914 7.215008 -1.9952333 1.3017625 -2.0645063 -1.7389556 1.2541052 4.1376014 16.075893 1.6749182 7.370026 -4.1420364 0.4688949 4.661402 -16.338236 -1.0333111 -5.4400873 -2.7808082 -10.833429 -7.610412 4.7353587 -15.6699505 0.6044788 2.33281 2.648582 3.5704281 10.125392 6.589005 -6.06655 -1.4082459 19.165495 16.662014 -2.0263913 8.828063 9.050399 5.903365 0.23995185 -18.982336 -11.009142 -8.71162 10.445403 14.352933 -14.812079 1.528601 -2.856428 16.886627 4.7411795 -0.8662402 -1.6772543 16.670824 -1.1479205 3.3020558 -13.845941 8.779277 -10.732093 7.0596685 7.13196	(-)-epigallocatechin-(4beta->6)-(+)-catechin is a proanthocyanidin consisting of (-)-epigallocatechin and (+)-catechin units joined by a (4alpha->6)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epigallocatechin and a (+)-catechin.
45480537	-1.088019 11.217907 -4.2367506 -2.2276492 -4.718427 -6.362012 -7.4945416 2.2169957 -0.22610684 1.2113442 6.417328 -11.517189 -0.6542841 11.048931 1.3270668 0.20331523 2.557477 1.36887 -13.886883 4.649062 -5.6860685 -5.52514 -1.8392581 -5.502089 -3.048966 3.0322683 0.39152718 6.335201 -3.5254357 -9.3167095 0.12272197 -4.153189 2.1782093 8.835429 4.1164103 7.1329455 -1.6062031 3.6678028 -4.684789 0.619558 -1.1543624 0.5357532 0.68129826 -6.5326443 -3.236348 0.46061698 3.9737368 2.7905471 0.47722468 5.4140005 5.9859123 -2.401612 3.523486 4.2351093 0.5915414 -1.3257877 1.096377 -2.27678 -3.5076413 -2.15313 -1.2961187 -2.5498745 1.891779 4.467232 -3.8724487 -2.0442088 3.33774 6.2537203 -2.835506 -0.0056082606 2.7311487 4.840874 -3.3755841 -3.7789326 -1.8696508 -3.13029 -5.7286844 7.0985203 9.437569 8.90228 1.6445944 -5.99683 4.2529826 6.6918693 0.299093 -2.444301 4.880601 2.300643 9.767171 -5.390198 -2.6313026 -3.8284214 0.5322805 0.5170339 0.088995606 9.104715 1.0199584 2.251559 -4.614365 0.61236525 -0.5872089 -6.080638 -8.609695 -2.7276323 6.420667 -3.3141906 -0.0071055666 0.14337766 -0.65770614 5.150319 -3.118461 -5.3329573 -5.9488583 -3.8409808 8.545089 -2.6014395 0.17267486 0.8046053 2.9248474 7.5254292 4.1057305 0.4021743 -11.804557 -2.7689476 6.1734123 -8.065295 10.774751 6.0392942 -0.1962958 6.337537 5.8954716 -0.77538085 -8.91752 2.670305 12.521812 0.8189588 2.4096947 -0.08147359 10.00766 8.113574 -3.9543083 -3.096146 -1.3015394 4.7956557 12.374365 -6.71028 -3.8765764 7.666441 -4.343847 1.178811 5.046983 0.021271095 -17.808567 0.43272227 -0.35928068 -1.331233 8.9464445 5.4696903 3.6322207 -7.053364 -2.2719617 0.49275833 -10.488751 -3.2007542 4.904257 -3.4320781 11.270815 3.9373162 -3.0235188 -0.16736865 -1.8671503 3.2004051 7.6683593 -4.7774076 -0.32259122 -1.3357083 8.363488 9.441059 -1.470504 1.5053962 -0.23800233 -1.8545599 -6.27843 -2.2351048 4.6220446 -4.0885134 -3.1576734 6.5759697 3.6023242 1.46531 7.827165 5.4068875 -0.2487148 -2.59745 -2.4835505 2.0252767 1.6699235 -1.641897 -0.83394206 -1.7828208 1.5701606 -4.411892 2.968512 3.9314733 3.103398 2.3141468 -1.2706459 -6.6277933 4.421053 2.1649559 4.7877836 6.4799137 3.7768116 3.9659474 3.322133 1.907984 -0.78972834 4.4820557 0.30255365 -3.6224568 3.1032164 -10.14277 -3.800511 -0.39384934 -11.422177 -3.9198122 3.7921157 -4.0229244 -1.4273206 -3.0099258 3.210696 9.468605 1.9994268 -2.223727 1.1337706 -3.9160118 2.4985604 2.6223469 -0.7311479 -2.6485214 2.5393178 -8.1992655 -4.248565 -0.2059164 2.9051962 -2.6816897 1.822036 1.2305427 -2.7995374 3.021939 8.441335 7.140852 2.2991846 3.1192122 -2.2189114 -0.65260893 3.5517719 -4.0708957 -2.125772 -4.2962904 2.9192877 -4.8244066 -6.084742 3.2049716 -6.975276 1.6114501 1.7448552 -0.9399341 2.6789002 0.59066105 2.8722832 -1.8612771 -4.772211 4.337537 10.171254 0.3205319 3.1481512 1.1431942 0.15565056 -2.654568 -6.1879063 -3.6108508 -2.196115 5.632312 10.805456 -4.4899383 -3.3952947 3.3740108 8.472906 1.2505866 0.4740154 -1.3638115 12.227892 -9.584896 1.2531126 -7.606077 0.4428515 0.19592309 0.9763863 3.1922288	4a,5-dihydroriboflavin is riboflavin in which the double bond between positions 4a and 5 has been reduced to a single bond. It is a tautomer of a 1,5-dihydroriboflavin.
132282538	6.969859 10.086013 2.69756 -7.1995783 -4.1608443 -8.409115 -7.288795 1.823029 -11.424621 10.093736 15.398142 -6.2247972 6.966291 5.296827 3.6994824 -6.244944 7.5822277 6.998202 -15.104649 5.1833506 -2.654211 -3.800804 -1.8039093 -9.544638 -7.8724613 5.99273 6.1816316 16.08143 -5.8470907 -7.889737 -2.5664558 -6.1762743 -5.0195403 5.5654535 17.09568 8.500809 0.98488605 6.9374704 0.70544934 5.8533382 2.8429856 -8.450041 -0.8447789 -0.6131686 -8.04614 5.3324533 -0.36880547 0.7229803 -4.1876945 0.9706332 9.042488 6.5142775 6.9623346 6.240464 1.2287164 -4.9436994 -3.7818706 1.5405277 1.7437451 -5.8955545 1.7079597 -7.9118032 -3.3920681 10.620058 3.0359585 -0.07628634 3.8395505 0.25189888 7.5495048 -13.246812 8.340596 -0.8421049 -6.916638 0.28180954 -1.9780265 3.2463796 -7.253165 9.397958 4.1013536 4.6130176 -3.6855857 0.9004629 2.0126534 12.197593 1.8828948 -1.1419896 -4.9072623 -1.253349 10.182455 -7.2361293 3.829594 3.3375425 9.475135 -2.9033692 -4.035906 0.8910291 -1.3667079 1.0675094 -0.0449152 2.5165954 4.872634 -0.32176274 -6.804148 -2.4121597 -7.2159476 7.0620694 -2.698808 -0.042840928 6.028631 7.1432323 -6.643457 -0.77517366 -13.952359 -6.447435 -1.7832627 2.8189971 -9.384879 7.5128837 6.652361 10.662897 16.11317 -1.8470473 6.8831863 2.428429 10.651218 -22.12051 10.6310005 14.181821 -6.6000433 10.946118 10.263321 -7.629116 -4.851114 2.191536 8.780216 -6.9785504 2.6537871 -0.03271414 13.309335 5.5269394 -2.7701333 0.61289144 5.39976 6.23975 9.33055 -16.250967 -4.031969 8.788738 -7.775647 -3.3395479 -3.2828317 -2.591375 -11.723367 2.742292 0.70715386 -0.38369274 -2.3422768 9.636545 15.411123 -2.6357117 -12.941787 9.685177 0.88600653 -5.8916764 10.112894 0.03647989 1.7600113 12.211954 -3.6893444 5.57928 -1.0474982 10.157151 -1.907693 5.0024004 -2.0744002 3.9471385 13.995945 3.38728 -4.924634 -4.204109 3.3447936 3.4206204 -7.802481 -1.7928154 6.464877 3.1603591 -7.196187 -2.0164213 3.656913 7.0986934 3.6801777 13.417593 2.879324 -4.402529 4.215709 8.602012 9.812272 2.9069514 7.4859014 2.5858111 1.9866625 3.369152 2.4806771 -1.1554666 4.6067467 -4.9153748 1.3624752 -7.646578 5.577815 -4.1929393 -3.130629 4.216686 7.6566963 -9.923468 5.8180423 -5.7202706 2.3064845 -8.833596 6.4755445 -3.7156146 -2.6312253 11.107638 -5.730633 4.3872156 -16.04368 4.76105 -8.935249 -0.8480317 -4.132932 5.9050903 6.708831 2.685846 1.5014468 -5.58089 4.730466 -2.3573694 8.491649 -6.815941 -8.61526 -11.41961 -3.999049 -1.655053 0.88452387 -5.384876 -0.89793164 7.3605247 -4.4317775 0.70166856 -4.6427445 12.302383 9.903123 3.2677805 -0.4680658 2.386875 4.4838037 -6.4028177 11.9138775 -0.57522297 -10.225573 -6.3228097 6.407769 -7.0760846 -4.475756 -3.9276676 1.9133098 4.4681377 10.962585 -2.2907438 9.605192 -3.0674884 -6.5097833 -2.0764518 1.2167016 3.3212626 -1.517284 13.884978 1.3312731 4.5917554 6.915157 -6.199231 -9.327223 9.389943 -5.909786 2.5707908 8.676958 8.410579 0.9042816 -4.245985 9.132854 8.605762 6.2684717 3.2927926 4.102097 -1.6194519 2.6047351 0.9694391 0.5673594 3.938825 3.448897 1.5995648	(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoate is a docosanoid anion that is the conjugate base of (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoic acid.
10285297	-0.49354115 9.372613 -2.5488303 -4.9532576 17.205887 -13.515263 -15.261959 6.9241695 -13.154148 6.8601575 18.170668 -17.846395 4.4595804 28.061543 11.068528 -11.596748 -0.23147655 5.1141768 -20.124012 7.3135576 -3.526741 -4.6227427 -6.654755 -9.548378 -1.6815184 7.8676662 -7.4320245 18.341116 -4.947457 -20.598076 -2.5435038 -11.469332 5.3831453 0.024336532 4.498484 8.757097 4.9124846 15.356461 -0.8652911 0.7573148 -7.070625 -3.3214207 3.8753307 -4.38789 -12.259538 1.1307795 15.871383 -9.95673 2.58643 -9.982823 12.741356 -5.5188046 12.46727 2.0872827 -2.286028 -8.034147 -12.001993 -6.7835646 -7.145686 -5.147903 3.7843351 -4.3183856 -3.9710586 5.362089 1.4790753 7.521262 -7.7593718 -5.223625 -6.978833 -3.1049185 2.0581267 -1.8268695 -2.3939803 1.2741463 -1.3576857 -0.44837114 -16.73179 14.045131 13.179852 15.705162 10.493688 -3.8205194 1.5064524 7.6335135 -7.145659 0.78501266 5.409525 -7.370795 19.252035 -5.1180687 -8.305945 -9.89365 10.829052 -5.213819 -2.5728097 6.1068306 0.13444664 3.8999288 -11.598685 7.470312 -1.3877276 -6.7534323 -7.1294923 2.2152052 -7.927624 9.25809 6.3566127 -11.4706135 10.994509 14.61544 -6.7314796 -0.91939163 -19.626287 -13.661515 16.308681 6.561631 5.301157 4.37627 3.290719 18.903027 15.775255 -7.600502 -7.6814513 6.9049997 17.998566 -36.786213 18.815514 17.371433 3.6575923 11.286142 10.219899 -10.826629 -14.677865 1.7704794 16.082338 12.586596 0.6457511 -12.446967 9.556456 9.442456 -7.008377 12.4396515 14.515379 3.923589 27.161572 -13.001878 -5.256113 11.4037075 -14.183343 0.32403755 20.908903 -14.4482 -32.043224 3.4475715 -9.949145 1.3133885 -1.8714021 4.460605 16.992138 -12.434742 1.8299886 9.637677 -12.063883 -8.870097 17.707676 -1.0173593 18.46563 14.67425 -0.3362212 0.63165957 8.340719 8.942513 12.813734 4.6302238 7.178709 -1.4267476 19.703873 -1.7639852 -17.81585 -2.2487133 11.121594 1.9740144 -15.187359 -24.069977 12.175427 -3.1207204 -27.548563 8.125443 -6.315088 1.9748187 30.674517 5.4164085 -4.3127823 -2.7350845 -5.087822 -1.8541275 5.1833067 1.6152871 4.979898 3.6820915 7.643454 -20.622772 2.1276324 -1.5846379 11.074929 1.4177971 2.3567202 -15.589026 14.336339 -0.85254914 -4.383177 13.315265 8.4786825 0.040754877 4.2200475 4.926239 -0.19768685 7.812025 1.3436921 -8.9417715 10.0755205 -11.4500265 -14.768042 -11.937563 -16.624914 -4.481728 0.47486448 -11.969323 9.575841 -1.8651677 12.972992 15.770208 9.366309 -6.0592623 0.7356192 -5.7950735 -2.478149 -0.09176539 -11.64875 -3.64199 -1.5368623 -18.54173 -11.896599 -1.6961575 0.7643212 2.6643455 10.5596485 1.6129545 -11.117862 6.7805758 4.107308 27.90368 14.726164 -0.7406982 -3.8101041 -0.94791627 10.122882 -4.277265 -11.552149 -25.034496 5.7221575 -11.606781 -15.744418 -4.106208 -3.621067 0.90416974 -1.1395204 3.6125503 6.035804 5.468717 -0.04831182 -8.63746 10.283423 24.245935 11.591839 0.7896884 5.0365577 16.705578 -0.6588513 -8.934774 -14.604615 -8.556922 -13.102642 12.993988 8.942928 0.1346162 10.46649 -1.687579 7.521178 4.452162 7.8739324 11.87323 12.953849 -7.294133 16.641937 -10.723686 -2.2407007 11.411775 9.655144 7.313924	PoPo-1 is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a PoPo-1(4+).
781	-0.2926792 -0.3141668 -0.4268409 0.7479045 -0.93722665 0.34663734 -0.27610072 -0.53097105 -0.048631027 0.46826014 0.17708483 0.020066895 1.0102055 -0.5864506 -0.3622446 -1.0782626 0.7018113 0.10901788 -2.166382 1.3084025 0.31800908 0.8305773 -1.0107751 -0.95189184 -1.0904082 0.21715531 -0.47709504 0.6370329 0.28554836 -1.6847115 -0.23531203 -0.0037341155 0.042910755 1.2924129 1.722132 -1.025377 0.45777762 0.31903857 1.3132155 -1.1990701 -0.17373234 -0.41217163 -0.57005996 -0.4246832 -1.146406 -0.27446544 0.62818015 -0.12659365 -0.6535438 -0.60705173 1.2746062 0.46370316 -0.13023712 0.8455214 -0.6937767 -0.11742155 0.022595666 -0.5586597 -0.007581937 -0.6504572 -0.5661424 -0.12051309 0.32335848 1.2627964 -0.41237518 1.0639334 0.29129925 -0.45217288 -0.26818424 0.6522917 0.07173754 1.1608105 -1.1709919 -0.54055107 -1.9427924 0.8185965 -0.83955705 -0.14031225 0.2858144 1.2269864 0.13916942 0.067800015 -0.6521243 2.6300821 -0.688675 -0.74616444 0.5455595 -0.48296353 0.8357631 0.6764011 -0.63858443 -1.5022773 -0.75176704 -0.004305996 0.5419305 -0.0033366904 0.86527866 -1.0627197 -0.08773873 0.63468885 1.4844353 0.6687853 0.4064296 0.2474733 -0.85440063 0.386044 1.2648708 0.63827085 -0.8153715 1.0463111 0.51583666 0.1911578 -0.2327998 -0.743711 -0.30086303 0.39581764 0.108893804 0.46794793 0.2525864 0.6526794 0.14049542 -1.2698112 0.23253316 0.39731786 -0.2756747 -0.40012348 0.82282734 0.29826528 0.49408752 0.4992672 0.7673563 -1.4915447 -1.1025517 0.4230512 0.6800654 -0.58399683 0.11069396 -0.7992765 0.7759548 0.18115568 -0.094789 0.9258925 1.9070328 0.046576403 0.930683 -0.6581064 -2.1611173 1.1477755 -0.98516273 0.0047379574 -0.066736415 -0.47080398 0.13247143 0.6117529 0.1837018 0.45277297 -0.32821837 0.80567294 -0.80435455 0.4620332 0.4084665 -0.41468272 0.15807661 1.1028047 -0.01635591 -1.6423724 1.4902269 0.94371915 0.16800441 -0.2298484 -0.98980385 -0.055733174 0.7615629 -0.83263505 0.8028084 -0.5778001 1.2735579 -0.48624018 -0.97273374 -0.615866 0.39317986 -0.053366315 1.2787924 -0.14591683 0.26605797 0.47089732 -1.1468035 0.36600506 0.43502513 0.4032972 2.0065773 0.7382481 -1.043929 -0.46469346 0.08391699 -0.003033284 0.64255 0.6986485 1.7540979 0.006127797 1.0045214 -0.10118757 1.365161 0.045885235 0.030491374 -0.9264818 -0.5956982 -0.41326633 -0.29011393 -0.1650239 -0.14274669 1.4491105 0.28198132 0.0075873304 2.0577734 0.80733794 -0.90441805 2.0306938 1.055757 1.2310253 1.3294499 -0.48026937 0.15366217 -0.526582 -0.96518993 0.98183167 -0.9982949 -0.49806428 0.15628502 1.2960869 -0.06467956 1.4695168 -0.69236135 0.69262683 -0.20956117 0.16173959 -0.4665569 0.62741315 -0.16292982 -0.025374472 1.3211988 -1.862914 -0.13767536 0.04258877 -0.56498456 -0.08287229 0.74487144 -1.000072 -1.5639307 0.23428841 -0.11875034 0.23813456 2.604615 1.0765902 0.2669071 0.7170281 0.09897503 -1.7908045 0.39422995 -0.539286 -1.0070294 0.48061067 -0.7170116 -0.9926986 0.5429101 -0.7649448 1.4731622 0.44783905 1.0731212 -0.81473875 -0.30129376 -0.014292106 0.7549417 2.0819614 1.5148644 -0.874298 0.6373444 1.7635635 -0.23658475 -1.0090375 -0.4500355 -1.3308564 -2.501942 -0.075389594 1.1559772 -0.22150007 -0.79664207 -0.5740854 -0.119588725 0.4224065 1.1085958 0.28108048 0.95522183 -0.51700574 0.18464485 -1.0763156 -0.49666998 0.9312345 1.3229159 0.6327531	Thiocyanic acid is a hydracid that is cyanic acid in which the oxygen is replaced by a sulfur atom. It has a role as an Escherichia coli metabolite. It is a hydracid, a one-carbon compound and an organosulfur compound. It is a conjugate acid of a thiocyanate. It is a tautomer of an isothiocyanic acid.
91858048	-3.7773921 22.927265 13.049299 1.2619903 3.8399897 -57.060303 5.2729416 -1.6494361 35.950016 9.458406 -4.191386 -15.240709 -27.140999 22.811258 14.411378 -6.5066514 14.264506 -21.467379 -69.54789 31.596048 -15.042505 -40.959072 -29.745047 -14.234936 -29.195845 8.780384 4.869566 15.307131 5.440291 -16.182001 4.4843893 -2.3345213 10.028751 24.32042 49.708115 -0.9602198 -12.166058 27.60515 6.156965 -0.622563 -34.080933 9.41852 -5.553937 4.493736 -8.279954 1.6030197 -1.8200506 16.729168 -2.394243 57.83252 19.004864 -7.640338 25.971582 0.43180728 42.544506 2.3509223 -10.937129 24.3233 -9.543537 -3.9659014 10.834989 -21.449215 0.2003544 15.943304 -14.8727455 -2.4261034 9.184037 12.034659 -3.923573 -24.094744 2.7938845 13.322766 -22.676702 14.933381 3.8345761 -15.943349 -43.79668 33.94727 -6.5391283 6.270594 -21.91804 -20.883877 -12.380891 6.32458 12.355327 -3.5452614 26.888796 7.6224775 19.493614 -12.086615 -2.5681622 -3.8928902 -0.28954166 5.7681136 -2.2981195 -14.763895 24.927042 9.037828 0.71546996 -10.06726 24.46153 -1.115776 -37.48634 -0.7438512 27.204313 13.29557 1.7266781 5.6397514 6.060547 10.1813965 -18.227678 17.407928 14.124727 -7.4964604 41.058033 -25.643665 -13.443633 11.566052 30.485561 20.040041 28.053745 7.6155715 -34.746246 -10.830672 13.846008 -55.866573 41.433216 21.21747 -35.412533 22.320745 -1.6917863 9.666412 -28.812479 39.942257 61.574787 14.225232 17.95961 -8.0547 37.262363 36.978775 -22.264568 2.0959759 11.541819 8.973884 61.94009 -17.080292 -23.194017 42.904697 -34.316406 7.597602 29.148445 10.615189 -25.638987 8.991613 -2.9324222 20.98656 49.315086 26.639269 52.196335 -12.595178 -48.342297 4.553718 -21.298792 -1.7663362 16.585936 -6.610779 79.93069 19.4292 -24.624296 -0.33412546 22.852875 29.881014 22.174765 -9.370801 -7.2886004 5.635393 33.094173 29.992752 -7.0309396 -0.7855724 -30.863106 6.555144 -28.663588 -1.1290046 4.9532247 -10.947826 12.102386 -25.390709 6.3294754 -5.7170324 18.47908 15.059487 5.835461 18.566456 3.051404 22.483763 2.8837125 3.2401211 5.051344 5.020757 2.5678637 -3.3727713 15.303234 35.062267 15.987189 -3.649802 -9.968381 0.42486545 -2.1731925 23.13513 7.4371166 -6.653022 -23.865488 -11.439987 -15.982677 23.213036 -5.769104 2.003733 14.503045 -20.522594 -7.0195694 -6.9797597 0.6289403 25.358316 -9.484524 -28.712946 -28.277132 4.617454 16.030611 8.946616 2.9364712 6.325788 10.571055 6.361565 -8.389265 2.6503234 34.762245 -0.6908053 -36.7223 -17.234413 -12.189981 -8.885672 -4.0650487 -3.1404133 25.751005 7.411 2.93749 -21.651764 -5.055276 -6.0942693 7.7440724 9.598961 -17.896688 16.242752 21.37362 27.409899 -1.4746761 -42.538883 -21.195404 10.527591 -22.32631 -15.257229 8.265736 -0.94500536 6.080153 -12.85001 21.737991 11.041769 22.869577 -2.7701354 1.3989613 4.411222 1.8769214 0.03251031 42.693592 42.840393 -1.8823323 -19.663527 20.233187 17.053139 6.0678396 -12.090358 3.2119632 -1.6838461 26.750061 -23.925573 -16.8838 -14.743337 32.749622 10.475575 8.467678 -14.94762 49.250874 -2.2181358 13.906531 -36.78703 -5.8809977 -11.683682 21.467426 11.259524	Beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)]-D-Glcp is a glucooligosaccharide consisting of five beta-D-glucosyl residues and a D-glucosyl resicuejoined in sequence by (1->6), (1->6), (1->3), (1->6), and (1->6) glycosidic bonds in which the hydroxy group at position 3 of the terminal residue (bearing the anomeric hydroxy group) has been glycosylated by a beta-D-glucosyl group. It is a glucooligosaccharide, a heptasaccharide and a beta-D-glucoside.
16061087	3.0853715 7.3474383 1.1186936 -3.592275 -2.047108 -6.3067074 -4.9439464 0.8657797 -7.698311 7.7615213 11.028461 -5.9566526 3.119889 2.6710746 2.868684 -4.1395545 5.471993 4.6626735 -12.458189 3.715955 -0.51004297 -2.6989563 -1.460715 -7.593479 -5.6824064 5.6576033 1.7197876 11.151535 -2.9722507 -6.1500854 0.09725519 -5.2428823 -2.786012 5.1571045 13.858745 5.8713174 -0.75315535 8.886741 0.006342441 4.0551653 0.27764988 -6.2183375 -1.4116272 -1.1987264 -7.7082624 2.3522177 0.028855562 2.1602032 -2.5644846 6.0160804 7.75687 3.8265803 7.418208 5.7173467 4.096706 -4.677231 -2.4602623 1.1575763 -0.11625384 -3.7993515 0.86960334 -8.743033 -1.3901759 11.217914 1.2960049 0.18837869 2.9373198 0.89404696 4.776492 -10.427904 3.668023 -1.4221997 -3.9746072 1.3128464 0.31593108 2.236508 -4.558886 8.807935 2.824537 1.7364454 -3.4547322 0.23042941 2.5134418 9.506496 2.3033113 -0.4708317 -0.7322329 -0.5300425 8.405904 -8.743634 2.1084974 3.6109624 7.74341 -2.318149 -2.8849318 -1.4418491 -0.18516538 1.3287902 1.6268401 1.4764645 3.6689317 0.08141859 -6.2658186 -0.3787663 -5.243312 5.916736 -0.46381533 0.08945964 3.8240314 6.755906 -4.416318 1.4860802 -9.603453 -5.351891 0.18859623 1.2981639 -7.002783 7.0007253 6.8897867 8.898109 12.535687 0.8776269 2.2308373 0.28662884 9.708996 -19.043154 10.28624 12.129065 -6.4248886 10.413927 8.772026 -6.44153 -5.1715775 3.9508636 9.751574 -2.8212438 4.8697724 0.6692705 11.519985 6.0120606 -2.4217787 -0.48536214 3.4139304 5.4038706 9.8346195 -12.860268 -3.9789236 10.441847 -8.642194 -1.2302138 0.038782507 -1.808558 -11.303277 1.6838337 -2.250346 2.1261125 1.86929 8.210186 14.399168 -4.3614197 -12.328624 5.0371623 -2.1189692 -4.805651 8.45777 0.17843877 5.4659667 10.533254 -4.5278487 4.394494 0.74117225 6.6110477 1.0218824 3.0927546 -0.8011484 2.0494123 11.5656395 3.8105714 -5.068734 -2.4609845 -0.72592014 3.1877825 -5.2410502 0.019038089 7.055506 1.5501456 -3.2434742 -2.7691357 3.9295197 5.40986 2.2203274 8.689469 0.905124 -0.47030866 2.409818 6.5177045 5.997305 3.5125592 5.645773 3.0500968 -0.01479128 1.4437914 2.4509428 2.02139 4.3233795 -4.9869866 0.7342849 -5.564628 1.539397 -2.0450675 -2.3006728 2.3442283 5.740169 -9.703067 3.7096825 -2.2168221 1.5571271 -6.7596855 5.3628945 -4.706505 -3.7342925 8.076945 -5.9548826 4.7235613 -14.204994 3.3487465 -9.17258 -1.3479441 -4.2048745 4.845598 5.364495 0.8014085 -0.40513033 -4.4340234 2.1070042 0.7261471 10.889841 -2.9625745 -9.410176 -7.0070567 -2.8342402 -2.0502017 0.299439 -2.0904872 0.2030825 3.6590374 -1.6698275 -0.93560344 -4.4794917 9.865763 9.434995 2.2204883 -2.6764028 2.2578542 5.4799027 -3.2012444 9.362312 -3.6375847 -9.919373 -5.562499 3.0401073 -5.4094067 -3.7009642 -3.3724904 1.3497485 1.0603378 7.471589 -3.5769408 8.514899 -2.517537 -5.537214 -1.3084155 1.0517012 1.680033 -0.007159805 12.877819 -0.58794236 0.83147204 6.9790583 -4.2967443 -6.430564 6.1395626 -1.5655797 1.9016995 6.4876795 5.4396877 -0.49902976 -4.926586 8.494741 7.064365 4.060559 -0.19351557 6.63131 -1.0055033 4.3575063 -2.5334067 2.502697 0.7111889 1.405088 2.4215252	(5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoic acid is an EpETE obtained by formal epoxidation of the 11,12-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoate.
105671	-3.257351 2.048668 -4.0892124 -1.0492837 1.1906482 -7.854293 -4.7527766 2.619033 -3.0288925 3.6530046 6.3793044 -7.235619 -0.090260744 5.656264 5.7068334 -1.9440198 1.5769862 -0.13181022 -10.093099 3.4423852 -5.5587034 -2.5108051 1.3584301 -4.0596747 2.0806556 -1.8651497 -1.1350197 4.7264576 -5.070933 -3.1943278 -3.1868117 -0.43486902 2.0725243 4.728092 -1.608227 4.580553 -0.5303317 2.851876 0.5999407 -0.30820256 -1.5665101 1.3609724 0.880219 -0.96718717 -1.9378511 -0.6039124 8.045283 -4.0646024 -2.574011 5.2860465 3.75493 2.199195 3.7306225 3.5312057 -1.4196234 2.259259 -6.988315 -1.5938061 -3.795407 -1.3142962 1.2426901 -0.17237456 -0.4787356 -0.94154334 -4.408932 1.3857942 1.0328777 1.7866571 -1.2821298 3.3882904 3.4882956 -0.64181477 -0.516822 1.1180673 -2.3772788 -3.553165 -4.8430758 5.726733 8.105686 7.5826387 2.545914 -4.4728084 -0.95755213 1.3922238 -1.3095735 -1.1481093 -1.5059267 0.35657954 5.662377 -0.9980453 -0.35206848 -5.022283 -3.142538 1.6468817 1.0106907 1.8290877 3.6751153 -2.5078888 -4.938379 2.0138974 -4.480319 -1.9631851 -6.5982614 -0.36000246 4.3162107 -0.3816833 -1.1130998 -3.4338055 2.314027 0.16490178 -8.070044 -0.9341322 -1.7573146 -2.436004 5.1285267 -1.9340663 3.0583465 0.7269168 -0.92110974 7.6796737 2.7022026 -1.3215429 -5.3117733 -4.7873716 6.635492 -2.2430432 4.1563754 3.6336093 -0.7195002 2.400875 3.4693189 -0.39761147 -4.1868773 1.0406499 4.0911565 1.0553395 0.19940221 -6.2010384 1.296123 4.167297 -3.9094896 -1.7195418 0.05532652 2.1497028 9.42334 -2.0599976 -3.525088 2.2578084 -4.773364 -0.27665752 8.363056 -5.6727867 -5.8726315 -0.10703561 -1.8824852 0.6962622 3.7042372 -0.8879283 -0.37491626 -3.7529805 0.117991455 -0.65191144 -4.566103 0.35728353 5.688385 -2.8794575 7.424774 2.27318 -3.3625083 -4.8083515 1.5673534 0.18923643 5.48672 -1.3287917 1.9997914 -0.21357268 6.0100293 1.4603823 -4.340758 0.31476766 4.458182 1.4603215 -4.888364 -1.3913532 2.746576 1.6705139 -4.542142 2.3657386 -0.5214166 -0.0038139084 7.2455177 0.49219304 2.0142372 0.6641135 -5.462307 -1.8518537 4.66247 -0.2501903 -2.0605128 -2.824062 -0.58749634 -11.357806 3.7465956 3.647952 0.99183685 2.6201959 -0.112725474 -1.1492052 6.2698116 3.947634 -3.385525 6.883673 0.9099558 2.2345333 4.5753813 1.4269705 -0.89597523 1.9832488 -2.688857 -3.3656058 -0.48807108 -7.191242 -5.2458076 -1.7864215 -4.479507 -1.3714997 5.788194 -0.91674984 2.75316 -2.39921 1.9914044 8.44203 1.1810545 -0.42499495 -2.9384425 0.8511519 -1.3591243 0.8393478 -0.45870346 -1.8513902 0.97956324 -5.153703 -2.775427 0.45807615 -1.8081534 -1.3280618 5.59165 -1.6254561 -3.3342063 2.3295562 0.96694565 5.4956217 3.8591108 0.6943943 -5.366127 -0.43824536 2.1597013 -3.3484478 0.9291216 -4.439049 1.2038358 -3.9773216 -2.6365497 3.8886523 -5.334789 -1.6367936 -1.0363383 2.6164272 0.5194357 5.380388 2.05894 -2.3056076 0.13369605 9.24882 8.561697 -3.3147244 3.1139605 3.8286867 3.198285 -1.4234178 -7.3468113 -6.6751814 -3.0274782 6.103386 6.9271274 -5.3208776 5.5052676 -0.56327766 6.3254066 1.3472403 3.5657203 -1.6516949 5.8772883 -2.3246882 1.0951928 -2.0730152 1.3825558 1.0458777 4.126402 2.4161499	5-(hydroxyimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonic acid is an arenesulfonic acid that is 5,6-dihydronaphthalene-2-sulfonic acid bearing hydroxyimino and oxo substituents at positions 5 and 6 respectively. The trisodium-iron(3+) salt is the biological stain 'naphthol green B'. It is an arenesulfonic acid, a ketoxime and a naphthalenone. It is a conjugate acid of a 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate.
24873683	3.7461984 2.8409026 -1.6547842 -2.4072173 -3.7857196 -3.9246902 -2.6727057 1.7391962 1.9910789 5.886799 4.4753885 -3.7876396 -2.0024316 5.3226724 2.0125942 -2.8474367 9.438588 -0.3817878 -9.014924 2.3227 -2.0460865 -10.601899 -5.4131465 1.074357 -3.7438219 2.5202565 0.8092887 7.9645867 -1.1590317 -6.256403 -0.2660742 -2.566014 -0.3446636 6.0695353 6.4309916 0.68438184 -1.3350124 6.2664466 -2.1532762 -0.6377287 -3.0921552 3.3556209 7.6424847 -4.946972 -4.070381 -2.0541894 -0.1928703 0.39895955 -2.6162143 4.0215297 4.544254 -3.8234625 5.3267035 2.8526115 1.0340238 6.0031514 -1.5388068 3.485688 -1.7732149 -1.2744756 8.941973 -5.1244946 -2.0696034 9.050339 -3.7886534 -3.8815248 4.126679 4.9442744 1.8435198 -2.621178 -3.8740618 1.1487604 -6.475287 0.5671953 3.9080663 -2.0424287 -0.5923346 5.4539375 3.2929397 5.378719 -2.0365808 -2.5200856 -0.32391363 6.8476257 1.5200043 -4.23821 1.9682918 -2.0784247 6.2677817 -2.5652428 3.1680393 1.2374873 -1.3065064 -0.04981363 -1.6019245 4.171932 0.9055352 1.0178056 -5.0928025 -3.6891332 0.05471666 -6.1904435 -5.6346745 -1.7137356 5.047827 4.4972215 -1.7404517 -6.817472 -2.5386493 6.1830535 -5.369816 2.34411 0.7141967 -0.9032066 6.495437 -2.0219522 0.6577771 -1.4020362 3.6624703 6.4902864 2.4200163 0.7457211 -4.022806 -1.293755 6.9463086 -9.005221 6.3623285 2.7637417 -2.9085212 6.986748 2.3750887 0.6636158 -6.0713754 2.9319794 8.794804 1.693551 3.0719995 2.7341485 7.1766043 6.1174483 -1.8032537 -1.8364747 -0.009203864 3.41233 3.0789597 -5.023739 -6.3258314 4.013114 -4.015633 -1.2423736 -0.9243031 -1.4014792 -7.354683 0.7847931 0.88228756 -0.65387946 4.987023 4.956451 5.525939 -3.4789991 -5.9803367 0.33212554 -3.3057745 -3.0344276 -3.194193 -0.67560554 9.331574 4.080431 -9.043435 -2.6639879 1.416287 4.6460495 1.7067524 -0.36204797 -1.5515233 -2.0801978 2.8403702 5.0463057 -2.148788 1.3214239 -0.87439454 1.6824913 -6.721548 -0.016470365 4.163633 1.6418878 -7.1583953 3.533464 2.5369744 2.2548907 6.6939726 3.381422 0.3728541 -3.0546508 2.6617565 0.98067683 7.477273 1.724551 2.6120996 1.6695106 -1.2219582 -0.47356477 1.9878058 7.050082 0.8224483 0.8939702 5.077532 -1.8390654 3.047882 3.4977195 0.07091244 2.0810268 -2.418646 -7.5198255 3.9548795 -1.0115432 -1.6910896 -1.8149842 1.580647 0.5883847 2.9742315 -4.059247 -3.7475564 2.1722302 -4.1933713 -3.4285922 -0.5950809 2.3885305 1.6411268 3.2679734 2.2013433 2.4450192 1.5082567 -2.9868596 0.12586793 1.7651836 5.0109587 0.21348123 -3.0825083 -7.9737787 -0.73868644 0.6132615 -5.888661 1.9901751 -3.0515368 -4.4580073 -0.005062282 1.8632255 -4.3635283 -4.551991 4.281196 1.4625192 -3.311124 0.71832263 0.61469215 4.2934523 5.1998544 -1.7219435 -0.015841693 -2.4374669 -4.252182 -2.116251 -2.5823867 2.0703163 -2.629123 -3.59489 1.4716656 -3.0770564 2.796454 -2.625079 0.73256576 0.2407575 -0.696238 6.0110936 6.293388 1.2002088 -0.62979263 2.9054453 -2.846138 -2.8238554 -6.842711 -1.8908026 -0.29181257 2.845149 1.8658638 -3.6099918 -7.721346 1.2483668 7.3978496 1.8749714 4.7782054 -2.968515 11.542794 1.7031494 -2.6867895 -9.012414 4.8673444 -2.2791982 2.6718378 5.854729	Platensic acid is a polycyclic cage attached to a 2-carboxyethyl side chain. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ketone, a monocarboxylic acid, a cyclic ether and a polycyclic cage.
6915777	3.9540164 6.6517525 -1.4606035 -4.022588 -8.028415 -8.83647 -4.8643003 -2.1547208 4.5073223 8.024831 6.779543 -4.370184 -4.6520324 12.624356 2.861063 0.08985768 12.8534775 -3.2622602 -18.6255 9.177818 -5.6375465 -17.317038 -12.920775 0.39517665 -11.243735 1.8602607 0.06873045 14.671875 0.1667886 -8.936165 4.4053507 -3.2256258 -2.8976984 9.05821 17.954187 0.5489 -3.0787354 9.064436 -6.250171 -1.9696025 -7.9463 6.97542 10.570248 -3.758436 -1.2439871 -4.8017693 1.7729402 -1.1232753 -2.4219735 10.291757 9.7664385 -8.251098 7.648955 -0.8989144 6.3906865 8.783307 -3.9019115 9.279769 -4.3562636 0.9065674 7.0681934 -7.1211452 -2.8678644 18.93225 -6.514349 -1.6759529 5.990053 7.6378345 3.4153216 -7.1155105 -5.2518706 4.1557436 -11.549906 0.33417085 4.135152 -4.7491436 -7.23361 11.799281 4.021431 9.903746 -9.519128 -0.7955886 -0.06460457 8.769106 3.1555312 -9.197492 4.9210463 -5.4537635 13.2903595 -4.8827796 2.1505892 1.0739064 -3.0247731 2.5687406 -5.0012097 6.788285 1.9624488 2.0870087 -3.4679277 -5.0509944 6.9356265 -10.944263 -10.464126 -0.124635 7.9022756 6.467857 -5.935669 -9.352564 -6.8720937 8.530731 -7.4271817 2.614815 3.6746027 -2.2388268 12.967735 -7.883933 -0.44865203 2.360353 8.195475 8.09408 2.882112 4.5201006 -5.966483 -2.3328416 10.239563 -18.650547 15.489951 6.210718 -7.426745 8.646831 3.3268213 3.0767913 -16.544243 10.058176 16.343706 2.6568067 5.5449615 2.813449 13.699442 11.510946 -5.2039685 -0.7478436 -2.3528483 2.7448115 5.7419467 -9.351729 -9.278551 11.181438 -8.686537 -0.5634233 -2.7262146 1.1798713 -10.565378 3.422283 5.505115 -1.9437965 10.188294 7.1995826 8.658566 -5.8934803 -11.437738 1.249483 -6.425266 -3.2833989 -7.1451893 -1.3357491 17.654003 7.672111 -12.114442 -3.7670789 3.4954913 8.6314125 3.11047 0.22680384 -6.641131 -2.9578607 5.5337806 10.981296 -3.0508356 -0.41807976 -6.204793 4.0698857 -10.075518 1.6425903 3.7404263 -1.2194023 -5.4480405 1.6867748 4.228403 1.41118 8.148077 7.375059 2.7659478 -2.6527073 6.2286186 -0.19788593 7.7119565 -0.18798843 5.317494 4.623411 2.1793778 2.2571971 4.969361 13.3576145 5.4682755 2.6128783 4.9764814 -0.7434639 3.7432358 7.2349796 1.3213087 -2.9985247 -6.703047 -9.126016 0.15697707 3.7342474 2.7675452 -2.5629573 1.2493198 0.52062565 1.2270577 -5.8956957 -4.039948 4.560826 -5.416774 -5.8489175 -6.1905065 2.2483935 0.3190177 7.633395 1.444652 2.1601899 4.7571034 -2.111572 2.7348745 1.3699473 4.3702517 0.60119605 -8.333644 -11.142795 -4.658738 -0.7108759 -4.700438 1.8805163 -0.9688654 -3.1928139 -0.6948926 2.15578 -4.3175945 -8.153021 5.0425997 1.3388097 -3.0874867 4.8786187 3.6723282 6.394518 4.9929786 -6.1584435 0.02948311 3.8588665 -9.721672 0.6745494 -4.58301 -1.9358447 -4.1545553 -4.325916 3.365656 -1.9424365 7.3717437 -1.7226442 0.27225727 -3.7971497 -3.836091 5.487799 11.821131 1.3191705 0.9724133 1.6569096 -1.298347 -1.2638714 -11.364588 -3.939773 -0.30539462 6.601528 2.7095478 -7.7582064 -12.923657 -2.2524257 11.205385 5.0059905 5.0208807 -6.3612995 19.596167 -1.9098108 -4.4655294 -15.900096 0.9901438 -5.082694 2.7515626 7.443221	GM 193663 is a tetracyclic diterpenoid that is a semisynthetic analogue of sordadin. It has a tetracyclic diterpene glycoside structure. It has a role as an antifungal agent and a protein synthesis inhibitor. It is a glycoside, a monosaccharide derivative, a tetracyclic diterpenoid and a semisynthetic derivative. It derives from a sordarin.
86289648	8.1853075 14.468923 5.448089 -12.717978 0.5980642 -11.861256 -9.179751 9.050277 -12.467129 10.616131 19.7797 -13.033154 5.386597 -2.8225684 -0.8947083 -8.665889 3.3150468 12.607598 -20.311357 1.2785345 -7.905654 -4.9684405 0.35422492 -20.688496 -9.053163 11.61412 1.1348833 18.981142 -11.964088 -11.841239 0.30730748 -10.741087 -5.643285 9.521541 20.16077 12.514059 -4.775936 23.684324 -2.324133 11.900373 -2.832334 -16.777805 -3.589169 -7.1997466 -18.846588 3.2565286 -1.3037032 5.175614 -4.738253 9.102341 18.483965 8.429874 13.7 11.440458 9.703321 -13.8081 0.45777464 -2.2310243 -2.167673 -7.472272 -1.0345671 -20.34848 0.46697164 24.532013 9.690706 2.988389 2.2985294 -2.8443794 11.259402 -10.15649 2.9298005 -2.1829975 -10.971475 8.421066 -4.1188736 3.8873436 -7.000235 14.314025 5.9865866 4.7215643 -10.574255 -2.555892 1.7745887 15.170579 3.7431173 -0.57889706 5.4914675 5.951785 23.352634 -14.434991 4.5692105 9.325219 13.772908 -4.5352716 -3.3591835 -1.415512 5.9336433 -0.7627305 10.19513 11.100196 11.289679 7.1377983 -10.58353 -2.358965 -19.475437 8.685497 2.364685 -0.5854722 8.746997 17.904772 -9.973246 5.271238 -18.536373 -5.0701 2.508766 4.077853 -9.808153 8.564945 13.756323 16.23159 26.789864 3.1280963 -7.2752385 -0.43093768 13.512608 -33.884922 18.045715 25.404343 -0.9192263 18.459915 21.401299 -13.594486 -9.451377 8.868303 16.960663 -5.3649435 9.871832 3.7049336 25.077347 5.053296 -9.306536 0.61290854 1.235997 9.051599 21.140352 -30.719439 -7.0794125 22.924934 -16.279251 1.2400066 4.2730255 0.111008525 -17.472534 2.7538044 -7.3882475 6.798482 8.051464 20.94309 29.898424 -4.4429746 -21.592451 8.137338 -9.263623 -13.170522 16.740366 0.210481 10.192029 18.914034 -12.04478 13.620573 7.8655715 17.152525 -1.9882493 3.711725 -3.6711867 0.075586945 26.832172 8.575525 -16.358295 -18.778206 1.2420888 4.7414727 -9.4903 1.0206006 13.1442585 6.550985 -4.4464326 0.02713582 10.224146 15.146344 3.4565616 26.028456 -0.9095072 -1.813872 0.13450482 4.71212 8.397546 11.235126 7.8628855 4.3038516 -11.450443 -0.45124263 7.424649 6.1038933 6.4228964 -10.53606 2.0890336 -2.3315914 4.01807 1.9919958 -9.745583 0.072160035 11.38939 -17.995874 1.8258705 -4.098595 -5.400156 -7.391635 18.910696 -6.114813 -8.489653 14.492503 -12.622915 9.532314 -34.33649 5.640321 -12.198141 -1.1604792 -11.897125 11.213895 5.7171187 6.1721044 -7.2433786 -11.380438 4.387013 1.2428885 24.504784 -3.9489098 -11.945267 -4.4978046 -1.7452239 -3.3923402 5.7385845 -6.4678698 5.3416305 7.402251 0.84728026 -1.1546139 -6.072097 19.300291 14.179522 -0.51022553 -2.1610627 1.3148308 6.063406 -7.0777235 14.5535 -12.65971 -14.232883 -9.129092 7.3020697 -9.971979 -2.2537274 -9.326559 10.977497 0.22523066 4.4221816 -10.372011 15.752887 -7.032541 -9.835467 -4.5588603 4.1490865 3.3511424 2.022985 25.610369 -4.9018774 -7.6605597 15.299612 -7.061659 -9.117623 2.281049 -9.325077 -1.2004912 16.555468 10.998034 4.6533413 -9.04531 12.049597 11.6731205 15.288888 5.12889 12.045649 -2.46761 9.899744 -9.035644 6.4085402 1.4915627 5.547284 8.830835	1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate.
84983	-3.5398676 4.2614374 1.1475772 -1.7771034 1.2598323 -13.176276 -2.8221936 2.743262 2.8119721 2.774045 2.0488377 -6.7197847 -3.587412 8.573948 5.7180386 -1.050923 3.6894708 -3.2735493 -16.807884 6.716962 -6.4737678 -6.809828 -3.2107027 -6.979602 -2.5161805 1.0072738 -1.7099631 6.8519235 -0.5841617 -3.7585516 0.3032919 -1.002367 4.4308906 5.0410557 6.3308835 1.7737592 -1.4417421 4.955286 1.4838276 -0.7513298 -6.327218 1.858631 -1.342809 -3.3058496 -0.5570724 -1.342177 5.3446236 0.41599256 -0.29612842 11.033039 6.328532 -1.4672037 6.121677 2.4532907 4.598228 -0.51760864 -5.2025156 0.5019601 -3.980737 -0.5344726 -0.7926569 -1.935091 -1.1116072 0.74599254 -2.716579 0.077293344 0.88292396 0.33803084 -1.9435602 -1.0137731 1.2091426 3.5225146 -3.204808 3.342412 -1.5922728 -3.5241606 -8.647485 8.241081 4.483728 3.8790402 -0.67866856 -5.112872 -1.7480805 -0.75639915 1.3246022 -1.5525428 4.403469 -0.0025669634 7.2513747 -3.514842 -0.87389356 -5.682238 -1.3921512 0.35427403 1.0701897 -1.5784979 3.2829323 1.4311202 -3.341255 -0.6403745 1.1721601 -2.5762577 -8.406772 -1.51135 6.024077 2.7637448 0.24780843 -2.3201635 2.4850597 2.3670788 -5.2945666 0.2563943 0.059378654 -2.1850045 10.778302 -6.1659155 -0.16849908 1.8314602 6.257007 6.5087852 5.2546806 -0.017956391 -8.595457 -2.8465621 7.20131 -11.798953 8.052128 7.35968 -6.3687277 4.08065 2.0077748 1.2222264 -9.025692 4.9163465 13.41694 5.678065 1.162073 -5.603041 6.1612134 8.827412 -6.045967 -0.19866025 1.704434 4.344184 15.2005415 -5.4700756 -4.200667 6.8011446 -9.4142275 2.415993 10.067606 -2.2842283 -12.393446 1.8946483 -1.798782 3.1467583 9.464491 2.8086872 6.8668423 -6.1670647 -6.1969 -0.760519 -5.371359 -1.9261521 6.6061788 -2.6737628 16.007378 4.638033 -4.5094233 -2.212017 3.2174144 3.1143172 7.5549035 -3.6397548 2.6463683 -2.0881739 6.605514 3.3610473 -4.6700134 0.96647 0.067906275 0.9165484 -7.3727794 -1.5771267 3.6932042 -1.9250242 -2.8893218 -2.3870955 -1.1705614 -0.34307724 8.054588 -0.52168834 0.44941986 2.4677064 -4.831133 1.7495384 2.581337 -0.08436368 -0.70459515 -0.7154188 2.5284889 -7.009009 5.068577 5.955119 2.3121347 0.3739348 -3.047158 -1.14288 3.251305 5.42035 -1.7301799 4.328933 -2.8286753 0.12892793 2.0944977 4.394931 -1.9546895 2.7118053 1.5519009 -4.9403577 1.8427347 -7.5115886 -4.7083654 1.545902 -5.288502 -3.7465851 0.6779932 -1.0710046 4.456909 -1.9818933 2.3847144 6.992404 3.225903 -0.475267 -3.7249093 -0.5863076 3.480838 1.141167 -3.4472241 -2.410755 -0.5139752 -5.6154294 -2.5102627 -0.033828158 3.2121797 0.38555208 3.2138975 -2.3759797 -4.2236857 1.5447042 2.333392 5.4554596 1.5270689 1.5757995 -0.35543072 4.470273 2.0929015 -9.835984 -1.6168963 -2.689108 -4.580348 -3.5085397 -1.2867627 2.6482797 -5.1418796 -1.9916645 1.1099036 2.0916057 4.129655 2.4884107 2.4801931 -1.9121975 0.9166431 7.6114135 14.077005 3.6128955 2.3105443 0.9007671 2.860117 1.2946907 -4.2707944 -7.987422 -3.7786317 3.4150376 6.1295953 -6.291998 0.25028554 -4.109468 8.534748 1.4378086 1.7774533 -0.8818369 12.090721 -2.9743042 3.8662803 -7.9566445 0.6223365 -1.2835737 4.8552065 3.459476	6-bromo-2-naphthyl beta-D-glucoside is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 6-bromo-2-naphthyl group. It has a role as a chromogenic compound. It is an organobromine compound, a member of naphthalenes and a beta-D-glucoside. It derives from a 6-bromo-2-naphthol.
129626726	8.675224 20.498821 6.6169105 -8.839809 6.507466 -25.338928 -4.7803454 16.621284 4.294829 13.522878 17.617903 -15.573225 -1.5799091 6.681539 4.8027644 -11.212812 4.351742 -0.76064694 -32.152584 12.165849 -23.221352 -19.456032 -17.967196 -18.158543 -17.368149 8.466168 4.776467 17.468508 -9.225367 -16.31149 -0.94018835 -3.4499586 1.4587388 16.432777 19.69401 9.220987 2.8297365 19.87053 -1.0960584 7.226778 -14.031032 -2.2725027 -3.7100213 -8.203942 -18.137663 1.8401716 7.5597196 0.44161612 -4.0971417 8.61255 23.271172 -0.4585281 13.826567 11.207696 19.112965 -6.1603694 4.3126993 -2.3599029 -9.092013 -11.855273 4.9282274 -13.635317 10.185606 14.899905 -1.600874 -0.17082673 8.121566 0.9130644 4.9451623 1.6910114 0.24608916 6.873147 -20.187721 7.879465 -2.699501 2.2801814 -18.290964 7.379625 6.344284 6.078519 -9.793004 -11.110101 -1.3724422 8.372751 2.9566865 -3.4592907 13.81785 9.5617285 17.929731 -8.64642 -3.1329217 -0.104420975 5.7679753 2.823309 -7.3947754 1.8141544 14.8971195 -1.6256393 5.8166695 4.699693 10.449208 9.714193 -11.22676 -2.2719882 -3.635132 -2.9611943 -0.16072127 -0.981583 7.346776 22.802359 -19.572216 -4.935357 -12.646856 -2.1596227 15.8227825 -0.4242126 -3.1148112 0.9073847 15.502321 13.983003 20.92107 -1.7072482 -26.493444 -1.168878 11.789505 -24.406057 29.087038 18.081024 -1.4870057 20.362488 14.968175 -0.42220882 -18.305407 18.965773 25.22565 1.6220049 8.273458 -0.20451376 28.724678 14.121697 -2.1177635 -6.226264 3.6325836 17.534367 28.505905 -24.53381 -4.5343957 26.869514 -21.80957 3.3277688 14.606133 1.7074323 -23.708797 1.9043007 -5.3485036 4.903575 19.164566 21.576176 23.626732 -9.980099 -14.6704 3.2013226 -21.048685 -12.285792 9.970111 -11.875153 28.088676 12.185989 -19.305761 0.1779297 7.157366 14.739437 10.313495 -6.9234753 0.55734354 -7.3686557 25.999249 12.211069 -1.516538 -9.877281 1.949197 -0.2793536 -8.450408 -2.0358558 12.802469 1.1906697 -3.2187114 -2.573306 5.19384 1.6902363 14.51402 15.471722 1.4684844 -3.4903612 -7.483932 4.585807 2.7917411 -2.3879309 -2.682499 -2.0853472 -9.9253235 -10.514465 11.676824 17.867441 2.772298 2.8364034 2.9108267 -1.9226879 13.792328 14.175338 2.4971504 1.8159776 0.35208786 2.9187198 -1.1271706 11.081411 -6.351988 6.5758085 14.229511 -1.0436842 -3.3904417 -7.365591 -9.18783 8.306436 -20.022451 -10.79547 -4.8513894 0.34373176 -0.5882097 -0.30000627 -1.4088461 13.680124 -6.4911723 -7.184082 3.0032444 1.5699723 19.587679 -4.839425 -2.491942 -4.4952807 7.5257215 -0.18100804 -0.053602904 -7.4607673 14.184895 -0.6418282 3.375847 -6.547494 -4.3733253 0.30856517 14.69511 7.575013 5.5248413 0.9225204 -2.8209207 7.348515 5.672788 -20.153564 -5.153065 -3.740504 -0.15101328 -8.510811 -2.883881 -4.332397 8.1895685 -3.4514165 5.7817225 2.8629932 11.984629 -7.137831 0.20762753 5.251167 13.54041 -0.38651714 23.380001 6.016175 -0.9515288 -13.924288 1.8820198 2.8636742 2.0373678 -7.7685537 -9.517496 0.88257706 16.031006 -8.155343 -0.4546783 -7.63677 8.9138155 -3.8467376 18.748968 1.2501941 16.465734 -7.7673593 3.736633 -18.99873 -3.044663 8.783251 7.174685 8.112867	2-hydroxyoctanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyoctanoyl-CoA; major species at pH 7.3. It derives from an octanoyl-CoA(4-). It is a conjugate base of a 2-hydroxyoctanoyl-CoA.
119245	3.6871614 13.00378 0.77133405 -1.6228893 -4.196142 -28.282122 -6.975291 -3.9827137 18.719826 14.338199 4.30955 -8.064421 -16.202477 25.059143 10.030506 0.8805021 20.397243 -11.6698885 -40.59909 20.461939 -13.95257 -29.177273 -24.467157 -2.8616893 -23.07446 6.538627 -0.70693207 23.725859 3.4914958 -13.336844 6.704015 0.4247316 1.442297 16.154629 36.33224 -4.7724705 -7.4646688 17.26739 -6.579071 -3.7197335 -21.286459 9.393444 11.978085 0.037754834 -1.8419904 -8.14895 1.6336842 4.2830396 -2.7552927 32.1183 13.53154 -12.468989 19.885641 -4.805421 22.035889 11.057991 -7.105129 20.750145 -7.80908 1.3424625 12.8272295 -15.429366 -4.581845 22.407413 -10.942798 -5.6682057 6.617395 11.202944 4.0152893 -16.123297 -8.125883 7.718889 -17.89197 5.624409 8.401039 -13.292126 -22.777372 25.497879 2.9566689 9.616723 -17.27115 -7.8381014 -3.1895688 12.507491 7.664259 -11.506388 16.379444 -5.153308 22.224594 -11.007337 2.365184 -2.2374613 -5.565747 4.299409 -6.788584 0.5872841 5.188259 5.0093946 -0.97357416 -9.047118 12.819645 -14.880904 -23.93273 0.545296 22.46625 13.203691 -8.250804 -10.74078 -6.9208217 13.97401 -17.46734 11.224604 12.723037 -3.1022832 28.459263 -19.322506 -4.8940845 5.3052683 20.050388 15.394265 13.71726 8.969638 -16.56688 -7.320127 18.018309 -39.43438 31.737192 12.463901 -22.648191 18.86366 0.98167527 5.999467 -25.959063 23.85276 36.804077 9.513842 12.516603 -0.39992446 22.853653 25.56194 -14.832261 0.00097210705 5.007459 8.175054 22.202217 -10.112007 -15.737924 25.1224 -22.908915 3.0114222 5.6518393 4.2280474 -15.859026 6.876145 4.640992 4.2720037 28.475187 15.076159 28.74561 -10.929351 -29.350498 3.3031874 -16.586048 -3.5378993 -6.6839414 -3.6521263 43.895844 12.65743 -19.050423 -4.3522463 11.4540205 18.597584 7.810757 -0.7884811 -7.9593253 -2.0182436 9.676823 21.41098 -4.835207 2.5565407 -19.317308 9.589693 -20.543003 -0.8437291 6.7953353 -6.431165 1.428893 -9.816042 6.722413 0.19275407 15.219169 12.011163 7.329886 3.3930957 6.891134 8.786339 8.341905 -0.71585965 6.0422616 7.308618 8.137615 1.1461605 13.686491 25.973879 13.49623 6.5491385 -1.1809072 0.33576426 -0.35803276 14.947075 3.355532 -7.5766525 -16.70554 -14.31258 -5.2796364 14.0144205 3.3341143 -3.6985097 0.81620187 -6.7295794 4.0247407 -11.979886 -2.5881913 10.1851845 -2.8715432 -21.161163 -17.225397 3.0623748 8.749521 11.387313 -0.7401936 0.14783908 12.984509 2.0365677 -1.917565 5.1424255 17.295036 2.054649 -19.459774 -17.333797 -10.403641 -5.4803653 -8.058584 1.0545601 4.9448495 1.9123299 2.8694065 -2.940475 -4.9857893 -13.216439 7.311649 5.0040236 -10.310506 12.097083 9.413039 19.605286 6.799063 -23.349268 -6.1304407 8.766353 -20.586746 -0.35911578 -3.5536242 -2.0813613 -5.7589483 -11.193454 8.277257 0.45755062 17.887783 -1.1383961 -0.7061496 -3.6109586 -4.8011103 6.9372444 27.756193 12.097791 -3.604573 -9.306309 3.0202005 1.3498888 -10.79833 -10.547814 2.8045566 5.494593 9.135494 -20.09976 -24.131676 -8.936646 26.2436 9.461604 4.336049 -10.393877 35.5673 -2.084245 -0.25589806 -28.713718 -0.96633875 -10.4151325 9.188259 9.171455	Dioscin is a spirostanyl glycoside that consists of the trisaccharide alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc attached to position 3 of diosgenin via a glycosidic linkage. It has a role as a metabolite, an antifungal agent, an antiviral agent, an antineoplastic agent, an anti-inflammatory agent, a hepatoprotective agent, an apoptosis inducer and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a spirostanyl glycoside, a spiroketal, a hexacyclic triterpenoid and a trisaccharide derivative. It derives from a diosgenin. It derives from a hydride of a spirostan.
11267860	-2.467692 2.3959484 -3.1617007 -3.2143006 -2.867584 -6.720033 -4.5753 1.8459361 -0.19413137 1.9241921 7.8675146 -9.643079 0.92194104 13.370852 6.7024 -0.24866177 7.4410515 -1.298101 -13.875233 5.332078 -5.190094 -7.029603 0.13616748 -5.920745 -0.058665037 -2.2947056 -0.16278225 12.049158 -2.2830136 -2.4744987 0.39353758 -2.4950607 3.4143333 5.0084596 3.6263542 4.327531 0.22682431 2.1660783 0.85530216 -1.2083186 -0.03521076 0.81637985 -1.1761181 -8.243624 2.5192158 -3.5548701 8.254783 -5.0762463 3.3040886 7.740209 7.044776 -0.58926946 3.7662277 5.3877497 -0.8930708 2.929782 -5.972498 -3.9340181 -3.078425 -3.1067405 -2.7675822 -4.0838094 -1.8989334 4.9001055 -1.0138245 -0.27422795 3.0013158 3.4691644 0.6168021 4.48816 2.6097114 -1.461668 -2.618109 0.008467585 -3.2699752 -5.0798216 -8.176463 11.863714 9.109348 9.562542 -1.6730351 -4.6035013 -0.7087663 1.3423437 1.6963698 -2.096738 -1.9471438 -3.366222 11.891262 -3.5660238 -2.7946768 -5.315199 -0.15348361 0.6634734 2.063362 3.5805104 2.8499362 0.62904876 -4.2833676 0.19081911 0.95957243 -8.612346 -8.33458 -2.2419655 4.225514 1.3919871 -1.0033048 -4.077644 2.3702903 -1.770344 -5.094608 -2.1110287 -4.6092434 0.9418075 6.336493 -4.107738 0.66301477 -1.9182667 3.6073773 8.039861 4.225967 1.0149351 -5.3406343 -2.3578527 6.56037 -7.5230103 6.124819 5.7742796 -5.912137 2.2930844 4.38203 0.53356224 -11.033145 2.310763 10.494066 5.011006 -2.957357 -3.4127839 5.6555448 8.434065 -4.965468 -3.1390216 -4.1720085 6.6236634 10.068647 -8.336818 -1.5019325 1.22668 -6.927824 -0.09267004 5.8395863 -2.6326246 -15.957552 5.119986 -2.236919 2.0144622 6.108702 3.209183 -0.03112349 -8.2031975 -3.6967037 1.9836713 -0.7843205 -6.000832 7.2444963 -4.226096 11.403297 6.347466 -3.6202476 -4.660722 -0.7752098 4.53357 5.3069205 -1.4690586 0.6968908 -1.322738 4.586217 1.8393757 -4.3283377 1.2461596 5.6093297 -2.4842973 -7.430149 -2.9406762 4.250806 -2.75585 -7.9040146 5.03165 1.0854933 3.2249494 4.69201 0.9844171 1.1837907 -0.49493518 -5.7529416 -1.6243174 4.8086414 -2.75596 -1.0636417 -1.2645779 1.1756151 -7.2952724 3.2752001 4.700449 -2.5908134 -1.1001452 0.3522417 -2.3639104 5.8308864 2.2837467 -2.6006203 5.0451894 -1.2265646 -1.0495608 3.233993 1.3327874 -1.5857162 5.284608 -0.24670577 -1.9737984 1.9071069 -6.236339 -4.824918 -0.31107885 -7.955201 -1.3708878 6.7897406 -1.5274861 1.2053021 -3.5779698 5.896089 8.996154 2.1102464 -2.6403062 -2.148836 -0.19128999 -2.0345366 0.6592035 -0.6809786 -4.204582 0.61022186 -4.737757 -3.8699195 -0.84524214 2.8593683 -0.4944007 2.660691 -0.31500465 -3.031502 1.2637573 1.479748 5.6175885 4.4638896 0.639209 -3.852655 -1.5785632 2.687544 -6.652989 2.9077985 -4.6939807 -0.3140617 -5.113533 -5.3032804 4.136029 -6.772217 1.9868327 -0.37717664 0.96655947 1.5549482 4.5830483 4.340235 -4.708108 -0.8733987 10.485588 9.145347 -3.5406957 5.6503215 6.40629 3.1376877 -2.7853165 -11.887662 -5.441705 -7.152516 7.3062315 6.1214166 -6.3068523 1.6663554 0.120014325 7.257843 1.9765817 2.3976188 1.0523518 8.8845005 -3.8462355 0.77676994 -6.071059 1.5738454 -1.7310333 2.7757921 4.1128325	Vieillardixanthone is a member of the class of xanthones that is xanthone substituted by hydroxy groups at positions 1, 5 and 6, a methoxy group at position 3 and a 3-methylbut-1-en-2-yl group at position 4. Isolated from the stem barks of Garcinia vieillardii, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of xanthones, a member of phenols and an aromatic ether. It derives from a xanthone.
71297330	-10.690326 40.292053 23.522724 -1.2547429 5.1482387 -104.89198 11.085539 -1.990149 64.84183 20.8306 -4.4258823 -27.106949 -51.65899 38.93885 28.327188 -16.169943 27.562685 -43.324337 -126.98597 60.292023 -29.507977 -74.793396 -57.732468 -26.078793 -50.29594 13.128943 11.257791 31.150902 8.585511 -28.902348 11.250831 -7.825344 16.458876 45.315876 91.138374 -2.6947894 -26.1559 53.47579 11.56599 -1.1412015 -60.47029 18.928997 -11.47949 6.765621 -14.751851 1.7447532 -5.403553 36.56415 -5.03371 109.60784 36.397285 -16.351017 51.44127 5.649889 79.26439 1.7342153 -21.120556 48.557262 -20.606213 -10.704185 20.745346 -39.273308 1.8616937 29.54314 -29.669731 -3.4737036 20.161648 21.577759 -5.0975466 -41.804558 3.101658 24.604956 -47.242935 25.548557 2.8095188 -33.71004 -86.4788 61.64045 -8.004419 12.147776 -44.214115 -37.225117 -26.132662 13.360109 27.182365 -8.8627615 48.942368 15.053877 39.617554 -20.0661 -4.713162 -3.5999002 -2.5900948 13.558727 -7.284703 -29.396889 44.122356 16.691078 0.9673787 -18.832254 49.170483 -3.0753157 -71.33858 -1.8595282 48.453888 24.258865 -1.8345819 8.676533 10.038118 22.788857 -35.919487 34.37057 24.561817 -12.294708 77.21179 -49.11743 -25.106237 24.27963 55.340763 41.233402 51.58613 17.920815 -63.401913 -18.655924 31.682194 -104.46883 81.60881 40.253986 -65.08495 40.838078 -1.5372431 18.84032 -59.523117 83.01909 112.56377 26.243868 30.135233 -17.488972 75.0483 70.69454 -45.462723 1.0242214 21.57276 20.777956 116.38398 -36.441914 -41.534782 83.57702 -65.857025 13.803082 50.05777 22.280176 -48.32412 18.162512 -2.5599775 35.14483 95.31574 53.210052 101.41146 -21.630014 -93.8871 5.710459 -43.75085 -1.959589 31.587317 -13.025233 148.88931 37.604973 -53.16175 -0.8321053 41.43703 57.021038 42.776672 -16.01654 -16.430513 5.781631 64.76374 61.517773 -14.654676 -7.660613 -57.81318 13.484959 -51.24275 -0.27382874 6.841625 -20.3399 19.709633 -45.324234 17.05182 -7.1768646 33.007717 27.972391 11.129167 36.87509 4.0821548 40.56146 7.349246 4.4609723 10.205706 12.286823 6.6235447 -7.0126657 29.193182 69.748955 30.255487 -6.1502914 -16.364244 2.9658532 -3.8284829 44.252914 11.127598 -14.084838 -42.95986 -22.595247 -28.93813 43.186123 -10.864409 2.0943284 26.072382 -35.047382 -13.748665 -9.073533 -0.07293788 49.262623 -20.162798 -52.518 -51.855297 13.960268 27.37997 23.30841 2.09266 13.486586 17.736284 9.459762 -13.479829 6.6354485 61.2641 -3.7854996 -72.48881 -32.073875 -18.916428 -10.574195 -2.7880332 -10.756775 45.54095 14.16964 7.08577 -38.885887 -12.217489 -10.41201 16.2166 16.986925 -34.58132 28.610023 37.350113 46.324375 -1.683864 -79.052864 -36.5575 19.929497 -39.62825 -33.50108 15.724407 -5.363335 11.709692 -24.30257 38.151142 26.871414 49.448128 -9.424948 5.2925496 5.290533 4.7699485 2.7309725 81.81937 76.498924 -6.363689 -36.861576 38.322662 33.165222 7.2164936 -18.83428 8.72067 -0.21704249 52.121307 -46.62789 -31.722347 -23.585867 63.59964 18.194492 21.543755 -28.54768 90.875626 -5.9047527 25.935871 -73.747925 -12.522877 -20.98246 42.983734 19.81592	Glc(a1-3)Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc is a high-mannose oligosaccharide consisting of alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc. It is a high-mannose oligosaccharide, a glucosamine oligosaccharide and a polysaccharide derivative. It derives from a Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc.
469209	8.218689 5.401306 1.2396282 -4.0713058 -5.217047 -3.4608715 -2.5634346 -1.799278 1.8022218 6.790245 8.193434 -5.719128 -2.9207518 8.003145 1.2395692 0.8785548 13.621179 -1.3747529 -7.211158 5.878453 -2.5046396 -9.782497 -9.4763975 0.7621492 -7.621016 2.167326 0.16749111 11.721502 -0.8782656 -4.644882 2.6602416 1.0665946 -1.2759383 6.314781 10.658144 -1.4124422 -1.9462496 6.181569 -3.317329 0.39520448 -7.4130807 4.021805 13.668985 -1.7766887 -1.6761173 0.91771656 0.6550867 0.08071645 -5.499054 3.3381464 5.7539067 -5.47044 1.5728823 0.59097135 1.2094843 10.288719 -1.978847 10.231153 -1.7552465 -0.9607707 8.297084 -7.263331 -2.777236 14.512449 -4.2614684 -3.0698037 1.5930004 3.0208535 2.2863917 -3.76792 -5.5850134 0.5890199 -6.0680614 -1.7747085 4.971871 -3.9423018 0.6502781 11.22204 3.3310711 4.804713 -4.5147715 -2.996832 -1.5729588 8.810491 2.9256456 -6.5251327 2.3787107 -4.219792 10.925489 -3.4356148 6.1820307 -0.77256536 -5.8984423 3.1676037 -2.6751192 6.2979603 -1.3768716 2.054836 -6.6548977 -1.2404329 2.7424 -8.30051 -7.3532124 1.4987116 5.6102214 5.652464 -6.6574993 -8.26746 -4.5366974 9.592618 -6.553367 5.937275 5.781477 -0.34770653 10.104405 -5.9513736 -0.5864053 -1.894165 5.2799244 8.105523 1.0150846 4.9413257 -5.936329 -2.1155295 8.449671 -9.498274 7.3568726 3.7673826 -2.5548704 7.1675572 -0.78931975 1.6390443 -10.99974 3.1129682 9.827117 3.7752686 5.5908012 2.3394325 11.239115 5.860242 -4.482835 0.72399205 2.6473687 4.2281127 1.023083 -6.2883906 -8.859438 7.3995337 -1.7834555 0.6596174 -5.6482086 1.2406391 -5.128696 2.1527286 4.742675 0.71945965 5.2510767 5.0338984 7.0363793 -3.1577215 -5.8825374 0.33820024 -6.3993516 -2.1816528 -11.038846 -0.94744533 11.959594 2.1104195 -5.901796 -3.9258409 0.51951295 5.1465664 1.9530814 -1.407358 -3.9384427 -0.85919064 0.18562597 6.552601 -3.4881573 2.2946403 -5.4057074 2.897216 -8.371401 2.3251138 5.1915154 0.48973614 -2.4233122 -0.021380223 1.5221889 1.2570345 8.0842905 5.5783124 4.3146734 -6.42397 2.8680758 2.698075 7.598878 -1.3537899 2.6482315 3.2350986 2.7372484 3.9290612 4.703889 8.604012 4.915993 2.8242376 5.648787 0.48014012 3.076359 7.335967 0.90247715 -2.365091 -6.0878367 -7.494002 4.647235 0.9754511 -0.02762336 -5.4589005 1.7985241 4.373191 4.9243836 -3.796826 -4.2482657 0.19409424 -0.29765388 -8.4851885 -4.2568445 2.924434 0.97357976 7.563151 -1.867678 -1.1466997 2.867218 -1.0419699 0.72093093 3.2581575 2.3415391 0.7749755 -3.9371905 -9.656553 -4.0408187 -1.4439659 -5.8772326 2.3527164 -5.739157 -3.2227826 -2.4879825 5.303159 -4.050779 -4.108002 3.0620997 0.80528486 -1.9606609 2.3778863 1.1631017 7.374944 4.41687 -5.1160183 2.0248194 -0.7969849 -8.997767 0.15220213 -4.778782 -0.2918561 -3.8146253 -5.643617 3.0066385 -1.8234029 6.1009445 -3.1784704 0.18232596 -0.21880901 -3.7385747 9.249275 6.7486954 0.9833671 -3.4484792 0.08957516 -4.0911975 -5.509486 -9.176068 -4.292157 -1.0094305 0.062127516 -0.5194955 -6.887206 -10.258141 -0.7545472 9.268624 4.0792546 5.438876 -4.71616 13.31456 3.782386 -3.8656483 -12.261906 1.6183139 -4.510254 3.9948306 7.130319	16beta,17-dihydroxy-ent-kaurane-19-oic acid is a ent-kaurane diterpenoid that is ent-kaurane-19-oic acid substituted by hydroxy groups at positions 16 and 17 (the 16beta stereoisomer). It is isolated from Helianthus sp. and Annona squamosa and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an ent-kaurane diterpenoid, a hydroxy monocarboxylic acid, a diol, a tertiary alcohol, a primary alcohol and a bridged compound.
440275	-1.8829315 2.51222 -1.0254182 -1.7249771 0.11798628 -5.0660553 -2.2002983 2.3809876 -3.6715753 2.6314082 1.1985567 -3.9446921 1.4320092 1.9241666 1.3358084 -1.066923 1.3706167 0.4855226 -6.2014303 3.1122282 -3.2344444 -1.9213693 -1.319183 -6.4052296 -0.2234756 1.1969466 -0.1353316 4.828646 -1.687121 -3.4492068 -2.2965474 -1.1113014 2.1536937 3.7162259 0.5887791 3.485483 -0.41281164 2.3059175 1.3417126 2.716673 -2.0822568 0.8050764 1.0957577 0.010273352 -3.3721738 -0.74311376 4.3834915 -1.3312173 -2.0393782 1.9731419 5.083477 0.45088953 2.1011405 3.6384926 1.0121745 -0.86901873 -0.6658532 -2.4964628 -1.1063368 -0.29016247 -1.8942074 -1.2973759 -0.13203558 1.3895267 -2.6843734 2.53396 0.116707325 -0.7048887 -1.6776333 2.9139733 1.823321 2.819818 -1.9529562 0.89980185 -1.7796806 -1.2047166 -2.9780211 -0.08378662 3.5652769 2.2456896 -0.9688522 -2.6227148 0.20671755 0.58112824 0.43531668 -2.4382331 -0.0957572 0.7918493 2.6482747 -0.60586154 -0.7580001 -2.4090078 0.45496792 2.3640318 -0.17779087 0.47160417 0.5364829 -2.672286 -3.136173 -0.42373854 -0.025518239 -0.30665016 -3.1514194 -2.5536766 0.5408789 -0.15035127 -1.3783578 -0.79803413 0.3420432 3.7828584 -1.5575204 -3.0249653 -4.104225 -0.91102594 2.118188 -1.9656229 2.8207414 2.208884 2.4195135 3.1703973 -0.23927075 -0.9057718 -3.2465413 -1.8281317 2.9919996 -2.8697672 4.659735 4.0979095 -1.1189795 1.8464608 3.86864 -0.07257189 -5.5739646 2.404548 4.018196 2.600773 -1.2319585 -1.9612873 4.262562 2.4644535 -1.2112702 -0.05865751 -0.08242874 4.0527654 6.9153204 -4.556551 -1.5866662 3.1263647 -3.573558 1.7040032 3.4032795 -2.9530442 -6.471723 0.12027653 -0.15207797 -0.02252984 3.3075278 0.47317547 1.0751446 -3.1279235 -3.3368442 0.14404084 -2.4121363 -2.2269511 1.4668981 -3.5548847 6.965643 3.7066915 -2.4839878 -0.9682642 -0.63276476 -0.4124863 4.9772677 -1.118489 3.151616 -2.2749455 4.7277784 1.2665987 -3.693124 -0.91009295 4.996303 -1.4362932 -3.0833879 -0.6018956 2.6999946 0.8656417 -5.3191237 0.5670669 -0.33252972 0.14345089 5.739298 -0.25869092 1.1285923 -2.4751866 -4.5680685 0.30089453 1.856092 -0.013312027 0.843269 -1.7959788 -1.882192 -5.726379 1.7129861 2.2165785 -0.27097854 -0.60780823 0.8257893 -0.84907365 4.3679137 2.1554327 -1.5171859 4.843378 2.1701088 1.5813504 5.465566 1.2732741 -3.910336 0.94790775 2.055073 -1.2644672 2.036793 -2.1267655 -4.1714835 0.70634395 -6.5118194 1.4162128 3.0559413 -0.63627934 0.12336502 -1.3670053 2.8597395 4.970552 -0.9153235 -1.5992 -0.7487148 0.9348907 0.4486704 -0.2020342 -0.24151103 -0.064219326 1.9362323 -2.5805988 -1.0171986 0.17060187 -0.29448587 -3.699343 2.6710436 -0.21038163 -3.4150324 1.7728175 3.4337523 3.2652478 2.3085923 0.048186094 -2.8808372 0.24133211 3.736717 -4.4851394 0.92234164 -3.3029788 -0.4384739 -2.800215 -3.4195871 -0.76674354 -3.8296425 -0.06581893 1.5216849 0.9557527 2.6917095 0.8073582 0.5604523 -0.42339194 2.9489787 7.4863367 6.944943 -2.992684 0.8294828 0.8329285 -1.8016796 -2.1186132 -4.481481 -4.239193 -2.5362344 1.0944934 0.94994384 -1.2119515 2.8384676 -0.8723339 2.2690735 -0.29733008 4.052331 0.67161787 3.632159 -2.8552108 1.9172319 -2.5907974 2.165 1.142487 3.5160415 1.5270635	(4-bromophenylsulfanyl)pyruvic acid is a 2-oxo monocarboxylic acid comprising pyruvic acid having a 4-bromophenylsulfanyl group attached at the 3-position. It is a 2-oxo monocarboxylic acid, an aryl sulfide and an organobromine compound. It derives from a pyruvic acid and a bromobenzene. It is a conjugate acid of a (4-bromophenylsulfanyl)pyruvate.
136374402	4.9946394 56.851105 -1.2628874 2.6884573 18.283339 -78.42184 -14.856371 34.366764 38.66442 19.924139 24.535385 -45.631527 -18.184366 55.900593 14.45441 -10.61321 17.100805 -4.5605197 -96.17365 43.485195 -38.19416 -38.698803 -53.708645 -18.810308 -39.01252 5.0432687 -10.83282 32.639904 -4.1215706 -33.804108 5.3249593 6.9988723 15.394392 23.942759 57.779617 1.8959774 7.353965 29.921902 7.9876027 -19.65001 -28.2217 18.610064 -12.670083 -12.727284 -37.667786 -2.8139403 15.301456 7.522297 0.64103705 28.98239 45.539505 -11.308838 26.546286 23.269848 40.62315 -16.059507 -11.56248 -10.77944 -32.83863 -21.793543 9.055005 -20.671547 20.619402 26.188274 -26.732626 1.3092897 6.975489 16.011219 9.861624 -1.8248937 4.600359 13.952488 -43.612164 15.980201 -3.96641 4.176669 -50.007256 41.606083 10.914375 21.78119 -13.215617 -29.426966 4.339807 17.706717 -6.6846395 -0.84368217 44.499966 17.721897 32.005543 -32.025894 -13.449665 -15.747887 12.467226 0.65168715 -18.853712 -4.6585846 32.586033 -5.609549 1.5425202 -8.517213 11.685594 9.468785 -50.63168 -2.7016716 26.56247 -7.633794 23.521465 -5.177488 9.767698 42.042618 -30.897823 -8.156942 -10.887962 -9.723988 55.29184 -18.038351 -2.095617 1.4749951 49.543186 30.35253 43.77344 -5.137576 -75.67419 -5.4870963 36.33158 -49.877514 77.247925 34.03584 -13.401091 46.51501 19.267258 13.66579 -49.756428 50.15891 90.2342 11.865176 33.633484 -5.041863 52.949375 57.80315 3.2823563 -12.085299 14.797018 30.852928 79.67706 -24.130629 -18.886068 70.7627 -57.368412 9.161656 53.021175 5.108256 -76.03394 -2.7383087 -13.265048 20.860132 64.622696 41.97349 52.911613 -33.51856 -31.233873 -3.5027065 -67.02988 -14.021232 17.971437 -40.02587 103.90078 24.084646 -29.685574 -11.807876 21.340406 9.322189 46.263443 -25.67988 8.156704 -10.659655 41.776943 10.869372 18.336248 19.268055 -12.617041 0.95019186 -15.563569 -17.117313 37.335476 -15.992739 2.3829181 -18.281742 2.4209723 -25.100134 51.177402 8.397291 8.621515 -2.2050934 -16.823256 25.493776 -0.69269955 -19.624365 -16.338545 -4.893027 -4.7560124 -32.122673 27.588354 40.206123 23.63608 19.040384 6.3741813 -23.618515 27.097784 36.468735 16.952253 13.257138 -9.953613 25.86606 -3.7254925 35.82967 3.5809891 25.639671 15.044913 -20.32903 -12.49322 -62.469257 -17.69771 11.366633 -29.334274 -38.143806 -21.150232 -18.685364 18.582329 -18.578764 -0.4762457 27.68853 2.647236 6.040857 -15.793199 -0.15828371 42.54568 -2.4860578 -13.335525 -17.887848 5.9769034 -27.13104 -24.417444 -6.0722485 27.447159 -7.354914 6.609722 -22.876194 -5.2273793 -10.556365 27.617401 24.627914 9.625444 7.039999 4.4571924 39.676468 -6.2913675 -64.41772 -21.971174 -3.7596946 -21.39383 -13.457368 -8.49877 12.154523 4.8206935 -16.90635 15.3544 9.526366 6.5794144 0.44514668 6.804696 21.27094 21.484772 -14.636965 64.30326 26.45895 14.14968 -35.464626 2.3597848 12.300467 17.017132 -33.6521 -16.400024 3.5450327 23.441063 -42.652275 -6.0908985 -29.125772 20.910793 -13.269865 10.332995 -19.050804 50.773365 -19.272486 10.53189 -33.56193 -17.441315 2.8583386 6.941077 18.346273	Poly(I:C) is a mismatched double-stranded RNA with one strand being a polymer of inosinic acid, the other a polymer of cytidylic acid. It has a role as an immunological adjuvant. It contains a poly(inosinic acid) and a poly(cytidylic acid).
91825584	12.783439 97.58923 2.0144866 0.21415848 34.90056 -130.26758 -31.831451 63.89726 75.19188 35.73948 42.813362 -83.34935 -31.291052 100.690254 32.45664 -18.936573 29.287626 -14.451215 -170.11217 69.00533 -70.030205 -63.81752 -100.486015 -34.4782 -69.74847 3.490434 -20.411861 59.289303 -0.024623066 -61.366837 17.816935 16.743393 27.244383 43.068054 105.15752 2.0339859 9.030367 58.81434 20.944195 -41.354305 -47.68771 26.925255 -26.295593 -27.713842 -59.458366 -5.0591183 21.954487 13.879002 10.108377 50.363033 76.31383 -26.160099 43.40116 44.193058 66.31682 -29.207678 -13.719277 -20.44427 -55.847275 -43.17358 9.846278 -29.302773 33.583668 41.453518 -46.63228 0.14130609 13.659136 28.744602 13.724681 7.4562683 7.350042 13.123102 -78.1992 22.358315 -9.550836 10.166381 -83.28647 76.36876 25.92792 38.243908 -25.30086 -50.092888 12.568651 37.797707 -10.101752 1.474078 72.30252 28.781477 53.11304 -62.417305 -22.472418 -27.952269 23.009315 -4.1936193 -32.135963 -9.684158 51.89158 -13.439175 6.0877314 -10.482967 23.080166 12.675725 -83.223495 1.9710984 45.010693 -9.861605 42.815025 -5.636684 17.54678 69.51322 -58.76957 -4.278577 -22.16983 -23.774004 100.64187 -28.021461 -3.6759913 5.890871 91.02217 56.19386 79.699394 -9.684283 -136.60974 -8.7163105 68.57057 -85.719696 142.82915 49.534645 -25.645998 78.119606 30.28234 20.75788 -87.40116 92.34266 155.31667 20.895561 48.99627 -8.957571 94.34713 99.82258 9.498277 -29.014544 29.18548 58.95489 128.3132 -38.54953 -33.064697 125.437035 -106.20468 9.486247 90.23923 8.630217 -134.96005 -2.8835785 -27.118948 29.924454 111.94121 74.940575 88.40354 -54.83698 -45.91016 -9.59567 -118.05835 -25.986269 30.232893 -69.54461 178.3903 45.34892 -44.56275 -19.76861 33.70087 6.9155617 81.46461 -51.246037 18.925314 -18.21393 64.47625 9.840694 37.205494 33.480404 -25.164257 0.6158713 -14.523056 -35.144264 71.637695 -28.115461 -0.6412604 -29.665792 4.9880934 -46.836063 91.466125 10.421948 6.0930004 -5.658389 -31.148561 35.20709 -13.801709 -42.213287 -21.732887 -9.379057 1.7206309 -48.94795 48.692436 72.59887 42.09888 32.059364 10.501335 -49.744007 49.26026 58.379826 25.656996 27.940168 -13.576152 58.05312 -6.849958 68.936066 19.03224 46.8916 18.33582 -32.18563 -18.279743 -122.03402 -34.022804 18.591843 -51.884674 -67.5713 -26.964817 -40.313343 38.15887 -35.524982 -7.6111183 50.083187 0.969864 3.0531404 -22.392883 7.211541 77.60078 -6.2112994 -18.339178 -27.054174 13.23325 -50.27172 -37.03954 -9.441258 45.31118 -10.097442 14.002774 -42.486675 -6.8440647 -21.961508 46.256092 38.752525 26.75473 9.154181 9.549267 67.311676 -14.269141 -113.33918 -35.68529 -12.589072 -38.821716 -26.915695 -12.566301 24.295286 5.063947 -25.37167 17.90294 21.762394 8.432057 4.2519383 12.686448 40.144974 38.146202 -26.422148 112.171036 31.387508 25.279156 -56.06606 2.2427886 23.24773 26.318974 -53.249752 -17.904503 4.5111313 35.086807 -73.65345 -12.458988 -49.124912 31.150827 -34.608097 19.584019 -25.891533 82.25003 -34.10047 16.07889 -58.87612 -28.011755 9.731248 0.03907536 22.91026	5'-UGGGAAGACA-3' is a synthetic RNA fragment comprised of one uridine, one cytidine, four adenosine and four guanosine residues connected by 3'->5' phosphodiester linkages in the sequence U-G-G-G-A-A-G-A-C-A.
9544447	8.279486 13.524405 6.2658224 -19.405922 2.320884 -11.937233 -10.393326 14.168998 -15.426232 11.771632 17.760914 -18.273918 7.670393 -8.174896 -3.7813451 -11.4787445 1.4741318 18.669016 -24.739374 -2.5745666 -10.127773 -5.8666916 2.9974573 -32.903267 -7.880641 18.24252 1.5745133 26.065674 -16.4979 -15.384478 2.4888692 -14.0178795 -4.874853 14.597248 22.217342 15.5216675 -11.542161 35.24906 -4.553304 18.448269 -3.6247065 -23.69699 -2.776834 -8.485526 -26.582632 1.4202342 -6.511233 9.834478 -3.9083235 15.91295 20.121038 11.472239 17.042377 15.150128 11.430054 -20.26493 2.2326791 -3.5083401 1.2239566 -8.807857 -4.476891 -28.108261 -0.107162885 34.347393 15.429498 2.834554 -0.17888805 -4.449889 14.010132 -8.359252 1.345384 -4.558415 -13.738883 15.065398 -6.1962357 3.0131328 -5.487121 18.538086 6.802588 4.962171 -17.496191 -2.3246567 2.1617296 20.781157 5.5408573 -0.1366241 7.1091676 8.412367 33.16755 -19.921251 7.9314213 16.232138 18.745537 -3.9239688 0.04996308 -4.294768 5.4385724 -0.8938796 15.751968 17.940899 13.69738 10.717288 -13.747551 -2.2018495 -25.621376 14.509466 4.5467453 0.63940454 10.491342 24.269705 -11.629727 13.269123 -25.340178 -5.78513 0.28709123 1.4704386 -8.622408 12.119019 17.200146 25.042854 33.001266 7.6037717 -10.070403 -1.5870148 13.900947 -44.60789 20.451956 31.805532 1.5599993 21.469006 31.33633 -20.362984 -10.435999 11.344926 20.446693 -7.7698545 10.629843 8.268891 35.06508 3.145529 -17.696201 2.9645784 0.85837233 11.995505 28.020184 -43.05159 -12.706283 28.321362 -24.218864 2.1226573 5.3813457 -0.57923925 -20.485224 7.5708165 -12.715582 9.519566 13.524238 28.153812 42.052094 -4.4808435 -30.907341 8.510868 -13.586742 -19.938574 21.385279 2.8002973 14.003702 27.346386 -14.488567 20.709743 12.179234 22.966076 -4.8957424 5.4620814 -6.480655 -0.78791916 36.286285 12.466851 -31.970282 -31.232372 3.838166 4.7746024 -12.507913 3.7269828 19.38538 12.645799 -6.93628 1.8855486 13.752748 23.297056 4.1631517 36.1708 -5.355745 -2.6159773 0.9329243 4.2359524 7.1463814 18.745852 14.512644 6.4839196 -17.307646 -0.74120206 8.997937 8.001441 5.3860197 -19.547314 2.7768228 -0.6740824 1.7884326 1.6368284 -13.969398 -0.23515683 16.073322 -27.130772 2.8390331 -5.2312374 -14.646158 -8.770719 25.662428 -9.314472 -9.6215315 20.6345 -16.678959 14.054834 -50.246895 9.1180935 -15.185578 0.8434426 -17.23715 18.466799 5.115545 5.9203835 -12.815522 -15.517367 3.981428 2.987869 32.865135 -2.1267421 -14.244778 -2.1017487 -4.2862725 -6.6210384 8.965613 -7.0066433 5.939812 10.220656 5.211626 -4.950472 -11.033468 25.33515 17.95737 -3.3995714 -3.9577389 3.484446 6.3838563 -9.714322 19.828989 -19.494331 -18.665474 -12.240449 6.7937036 -16.083183 -3.4652 -12.302057 15.389192 0.6139691 2.6946971 -15.963818 20.888435 -9.401433 -14.875222 -10.75925 4.13174 7.7551928 0.7775732 33.77459 -10.648923 -10.129219 21.143171 -12.204508 -15.988481 1.8085983 -9.681819 -5.4617777 23.123962 15.463559 5.3455677 -8.55299 18.198273 17.868475 21.793713 7.5609307 16.613276 -0.8865552 12.423747 -15.588113 15.551685 -0.3595863 8.744819 13.034173	1,2-dioleoyl-3-[(11Z)-icosenoyl]-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as (11Z)-icosenoyl. It has a role as a human blood serum metabolite. It is a triacylglycerol 56:3 and a triacyl-sn-glycerol.
864	2.9855208 3.3139033 -2.5047917 -1.9059274 0.14629751 -1.4445196 -0.7284595 1.1909045 -2.7794743 2.1760657 -0.19152643 -2.7760763 -0.6849961 0.6886557 -1.61269 -1.5688257 1.105133 1.5859393 -1.4769605 2.0683112 -1.5596653 -2.2252204 -1.8359063 -3.0041902 -2.113151 3.5938125 0.09681174 2.4059558 -0.78553027 -2.9672356 0.0122100115 0.64154387 0.29523546 4.3990774 2.9535055 0.5970297 -3.075011 3.244615 -1.8180346 1.8815763 -2.1822584 -0.05488361 2.753137 1.565375 -4.30393 1.1819131 0.62352896 -0.25189185 -1.015541 0.24071492 0.86153245 1.147327 2.340893 1.9533335 0.028681308 0.9132517 1.6999909 0.35346836 -0.19333738 -1.991848 2.0750134 -3.997115 1.3826667 5.454333 -1.1676961 -0.5506753 0.14426187 1.2814107 0.63328284 -2.708804 -0.044928342 3.3766804 -3.0974262 -1.9693317 0.23584954 -3.4547448 -2.5762272 2.4289732 2.189 0.90624285 -0.99916714 -3.356373 -0.5920254 4.131591 1.8791769 -0.05997902 1.429337 1.4063172 5.817943 -3.1739357 -0.75359786 0.9362784 -0.4055388 1.5636067 -2.1040657 1.8824694 -0.33809024 -1.4516462 0.14419515 1.2316232 2.306164 -3.5797164 -3.5633357 -1.6258434 0.13774328 1.1927867 -2.4420264 -1.4385215 -0.4592301 5.0072207 -2.3865004 1.0213569 -2.9967299 -1.1170288 0.6446954 -1.59258 1.7049749 1.2237833 -0.22731839 4.116023 3.3652363 -0.58435154 -2.5840259 -0.06409575 3.0938637 -6.0123124 5.3570814 3.284734 -0.2522668 3.864529 3.5222645 -1.4353821 -3.7446616 2.0976477 4.581556 -1.4849834 2.7528193 1.0690916 4.9310637 0.9820695 -2.9085243 0.9411537 1.0774617 2.65544 3.741267 -3.8246698 -3.198248 5.4910345 -3.4976718 1.8380929 0.48435676 -0.5705524 -1.3887637 0.37717915 -1.3386831 -1.0009446 3.7647088 3.5332785 5.569634 -3.4646628 -4.4589267 0.03334297 -5.201128 -1.6141832 -0.8984972 -1.9375582 4.6176424 2.6047938 -0.61156756 1.2281296 -0.16928896 1.6545064 2.2740889 1.0553033 -0.56975114 -0.74307305 3.7106047 4.1836133 -3.4584327 -2.030367 1.2910984 0.78042 -2.7331166 0.12084002 3.8734157 1.1615814 0.14498177 -0.022366725 1.2742921 2.1961162 5.630226 4.227621 1.8449476 -1.5720317 -1.4117783 0.4101518 1.8351225 3.2129931 0.9581158 -0.09607957 -0.9980123 -1.0743774 2.2865121 2.633803 0.9524713 -1.0670915 0.72978747 0.3633299 -0.21429601 1.540705 1.1386205 0.4311428 1.7000226 -2.0919268 3.4344888 0.8731184 -2.8588214 -3.3528514 1.1217613 -0.94299513 1.755795 0.8378686 -1.9292101 0.80220234 -4.699707 -1.5715699 -1.8131999 0.9838904 -3.7005448 1.6573232 0.23600826 -0.7159376 -1.285765 -1.7958639 0.40485957 2.0336952 2.566413 0.74216974 -0.9522859 -1.0035125 0.4587813 -2.6197972 -1.4471989 0.71681654 -0.7344341 -0.44564646 1.2312908 0.9130832 -1.0177846 1.4352009 3.9254012 1.0783863 -2.4514499 1.8293642 0.113486156 1.6031113 5.1209726 -2.224414 -1.778379 -3.9141636 -0.92064154 -2.6507804 -1.9467487 0.3554869 -0.10148662 -1.4683188 0.63448143 -1.5949848 3.6867328 -0.4591767 -3.716082 1.6414405 1.9300947 1.6020565 1.1863161 1.1082214 -1.9568949 -2.0842187 -1.8321471 -2.7203262 -2.1519825 -0.6552927 0.4983466 -1.0062871 1.5098937 -1.4542391 -0.094408795 0.116950974 2.439652 0.68626714 3.7742221 -2.6282554 3.5881078 0.32725057 -0.05698344 -5.560564 1.161468 -0.19913068 2.9888012 2.4126835	Lipoic acid is a heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position. It has a role as a fundamental metabolite. It is a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It derives from an octanoic acid. It is a conjugate acid of a lipoate.
46173345	1.275432 18.415415 3.3682277 -1.6197543 4.0280867 -25.972858 -3.3992798 8.069485 13.68117 6.654687 5.2187657 -12.451718 -9.402495 14.62855 6.541304 -1.7180098 5.7044387 -4.5875783 -31.877846 13.935231 -12.715419 -14.478101 -18.201977 -6.209716 -13.279485 2.9138577 -1.828706 10.265198 0.96948415 -10.192837 3.8594465 1.4006457 3.9085069 8.835939 21.42472 0.5595657 0.16501302 12.189252 2.8611472 -5.418116 -13.173202 4.445673 -4.839002 -4.1212263 -10.373779 -0.062406465 2.93888 4.3450713 -0.12588498 15.286073 13.232567 -4.5443244 9.557341 5.119279 14.852155 -2.7986581 -2.2428179 3.0204852 -8.299012 -8.006654 2.9981985 -8.772041 6.812625 9.435046 -7.593362 -0.8751536 4.3507576 3.5385184 1.5561556 -1.3015023 0.9521408 5.266403 -14.487878 5.0965385 -0.26633948 -0.09572396 -17.012178 14.395012 2.1977875 5.1133275 -6.470889 -8.5042305 -0.63884664 5.4439573 1.20383 -1.0714719 14.896739 3.7645988 11.353925 -9.248162 -2.7488825 -5.8624177 2.8514402 -1.0623523 -4.0969477 -1.3597202 10.873599 0.10885118 2.260212 -2.8353593 9.246055 2.3177624 -15.447893 -1.0996003 8.254124 0.058245897 3.4870908 2.880235 4.3270254 10.420448 -11.450494 0.87746 -0.87382436 -4.2558007 19.099562 -7.0636053 -4.2573066 3.3583672 16.1325 8.740683 13.680607 0.9717242 -24.42873 -0.8455235 9.505311 -18.243504 23.930763 11.752338 -9.738585 12.969161 3.041896 5.586095 -15.943596 16.984072 29.09967 2.8869355 8.935336 -2.8033211 20.186281 16.773268 -2.480226 -2.8637671 5.204137 9.590081 24.676311 -11.279647 -7.094924 22.686014 -19.576193 2.807643 15.393142 2.6399508 -21.509829 1.9606731 -3.236241 6.855238 21.740696 15.645634 19.238276 -8.831341 -11.818852 0.005303882 -17.996931 -3.5854576 5.7067995 -9.25438 33.89842 6.4595256 -8.194987 -1.8798648 7.915958 6.9679203 13.651914 -7.870573 -0.33909473 -0.84893364 15.06237 7.0141954 3.241736 3.0870783 -8.55476 -0.7541888 -6.727799 -3.8360045 10.227801 -3.5508008 3.5824864 -7.000343 1.6470214 -5.054999 14.201894 5.833006 2.1403856 1.371147 -3.3284128 7.597163 0.510326 -4.2512474 -2.25192 -1.1832473 0.23087314 -4.8158 10.4342375 15.054821 8.013869 3.2550106 -0.8468244 -5.9340963 7.010859 11.681135 5.4753695 2.9420433 -5.238709 6.3695984 -4.221638 11.563579 0.94626844 7.5503764 7.4932528 -5.9756684 -3.226655 -15.132041 -3.5409362 8.539595 -8.196289 -12.988846 -7.0584855 -1.7757998 5.4868083 -2.4956927 -0.31453955 7.9164515 0.9152305 0.96387273 -2.2107859 0.012106001 14.436076 -1.0420479 -9.005151 -7.3872566 -0.83457756 -6.5652585 -5.025938 -2.014958 12.69589 0.16469842 -0.41564354 -8.151366 -1.567508 -4.410013 7.7675223 6.638318 1.519829 3.769758 5.306685 11.370214 -1.6656802 -20.40857 -7.2969856 0.9613435 -8.141268 -5.18666 1.7230039 2.7675014 3.2308505 -4.88039 6.172195 3.21899 4.5841413 -1.1140757 1.5136964 5.866441 4.2356887 -5.1963873 21.696884 11.914312 1.204556 -11.259177 2.2359211 6.2360997 5.0765924 -6.893277 -1.4963254 -0.17715275 9.0134115 -13.418442 -4.456669 -7.884325 8.578377 -3.1619265 5.1216955 -6.4703226 16.471228 -6.922134 2.6987681 -14.133559 -5.234443 0.33636078 4.98063 5.334239	ADP-L-glycero-beta-D-manno-heptose is an ADP-L-glycero-D-manno-heptose having beta-configuration at the anomeric centre of the heptose. It is a conjugate acid of an ADP-L-glycero-beta-D-manno-heptose(2-).
40973	8.545432 7.732964 -1.6469315 -0.9311192 -3.7950764 -1.5688995 -9.914796 -2.3651478 -1.6533458 9.397426 5.316742 -3.5955899 1.1366158 10.958333 0.075078085 1.3017814 11.377777 0.0013963282 -6.7588506 6.467731 -3.7910912 -4.239779 -10.983362 -0.8886932 -7.2975545 1.674949 -0.8692059 12.530028 -0.74893486 -4.034417 1.659981 -0.4097892 -2.9849758 5.564979 10.168984 -4.7115865 -1.3405857 7.0625668 -4.385349 -1.391801 -6.745256 0.5005673 12.165897 0.2860765 -0.33594722 -5.2846775 1.8911877 -3.4116478 -5.09834 2.1144962 7.1020365 -4.7376556 3.028505 -0.09503639 0.31533754 6.937708 -0.27562353 6.5904946 -1.8055695 0.22431445 4.962483 -6.3112493 -5.2123656 13.342295 0.6722027 -1.7104237 1.3469242 2.1050522 2.3190165 -1.9640912 -3.2851427 2.8851292 -2.112467 -1.4950495 5.191915 -3.1132429 -0.528321 10.206191 4.6004667 5.3474503 -3.0145867 -0.734725 -0.19574219 10.894854 1.1511939 -8.329445 5.4627967 -4.712023 14.042932 -5.3155885 4.407795 -0.36425 -4.8332663 1.8135899 -5.5856767 5.422827 -2.2390609 -0.90500456 -3.7392437 0.6430409 3.3782177 -7.0852838 -9.008278 1.2529941 4.832832 4.3419857 -4.071048 -6.704363 -6.0598154 8.032926 -5.250119 1.7885907 5.1146626 -0.18723673 7.5729847 -4.187792 -2.0262623 -2.0284657 6.1948853 5.4812026 0.6144593 1.9317418 -3.9676342 -1.4454947 7.6504765 -8.836319 7.087324 3.0555937 -0.9516374 8.230626 2.7373796 -0.38764444 -9.3723755 0.92428493 9.207832 2.2594917 6.124369 3.9083939 6.173411 5.087921 -3.3357468 0.6588732 3.131485 2.9729545 -1.3027792 -2.4002264 -5.6469436 5.634666 -4.694891 1.5191942 -5.143455 -1.0410533 -4.7365575 2.537349 4.465691 -1.6806972 3.2018538 5.478546 3.2135186 -1.2385943 -4.7754774 1.8134921 -5.9485707 -3.2359343 -9.475814 -2.3131907 6.33608 1.2901493 -2.6442635 -2.7570028 -3.8300433 3.0538108 1.3577408 -1.8368576 -1.7659336 -1.8704863 -0.103511184 4.627141 -2.3307018 4.0038896 -1.6381384 6.145612 -5.3699536 -1.1502119 6.588235 -1.3507766 -3.5720315 0.07861282 2.0392213 3.21201 7.9433465 6.185095 2.294802 -5.0891643 -0.015615946 2.2855985 6.5864224 0.2523677 3.8958282 4.4418473 5.2612443 -1.6064003 4.980587 5.257181 6.0350156 3.0344522 2.6787515 -1.4513968 1.3005712 6.386634 0.5579067 0.06649045 -2.5161817 -6.8404036 4.0010486 2.8325708 0.0954475 -5.3245406 0.1463613 2.356026 5.11071 -4.5939937 -0.8048909 -0.9985925 -1.3151184 -6.0746317 -3.9434202 -2.5329354 -0.68518037 4.9317756 -0.96276057 -2.844516 6.7800207 -1.7754127 3.2629948 5.5025992 2.308969 1.9394103 -0.82847106 -7.5879602 -3.6711578 -4.6969247 -3.5251334 1.3410699 -6.3601313 -3.042859 0.54622966 3.568015 -2.0128198 -4.79822 2.8028052 2.6209097 0.102086276 3.9477253 1.5927818 5.701532 5.9423633 -4.7984233 0.76291347 -0.6797731 -6.149072 2.6248786 -5.2309647 -4.2012296 -6.626465 -5.913557 1.9695963 -3.568944 5.2863765 -0.3050087 -2.2491508 -1.4231069 -4.589216 8.820846 5.9197817 -4.689051 -2.0817351 2.1511579 -2.7440302 -7.9184966 -11.149346 -6.552765 -3.9643452 1.4583269 -0.072814345 -6.8865786 -10.0278225 -2.7805245 6.6977882 3.678238 1.2558297 -0.5150789 12.40592 2.6705337 -1.2979801 -9.207238 2.895052 -3.9371872 0.9316694 7.4949336	Desogestrel is a 17beta-hydroxy steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive.
25245116	2.472578 6.3825026 -0.8242886 -3.8574233 -1.2911026 -10.989151 -5.087843 3.115518 0.02456081 4.9026475 5.5011525 -4.922242 1.6674644 6.3329945 3.6872754 -2.1323006 3.7840018 -0.8957269 -10.429655 7.2556086 -4.9548078 -8.392138 -3.4903421 -7.1484923 -2.807154 0.09958242 3.314702 8.303268 -1.9201343 -4.7717113 -1.0132419 -3.297504 1.7707708 3.7170956 6.680582 2.2093918 2.592422 4.282033 0.54737574 2.7482708 -4.622855 4.0211143 3.377437 -2.2608528 -0.31511542 -1.7274219 3.740588 -2.0287857 -3.067077 5.261887 8.7475605 -0.94527245 2.5023875 2.1392384 2.8444715 0.04837811 -4.1943913 -0.363244 -1.933946 0.981756 0.81968963 -1.788938 -2.1733716 3.005416 -3.3126338 2.4855795 0.89157987 2.169722 0.060736597 -2.1903448 2.8055868 2.8732224 -4.6366463 0.0512683 -2.5609086 -4.17295 -9.473276 7.459489 4.8494563 6.999894 -2.202981 -5.5274425 -0.1321512 1.3763207 0.67158246 -3.4827578 -0.6529472 -1.1222173 6.9107485 -3.0819802 -0.59570885 -3.4654026 -0.077507414 2.8985434 -1.1199563 -1.428415 3.246985 -1.0407319 -7.157466 -2.132563 2.5756598 -4.5562572 -7.8753543 -1.8894467 4.1470804 1.631249 -0.8708009 -5.7649736 0.6462023 0.7701417 -2.772179 -1.2701317 -2.2361958 -1.9865271 8.240592 -4.1355686 2.4755065 3.006592 4.520412 5.6674275 4.912303 -2.8985636 -4.2513733 -4.077786 6.4122505 -8.826731 7.7999067 6.8159924 -3.9224036 2.957655 4.2205925 2.306457 -8.925934 3.237599 10.068594 4.174509 0.94822323 -3.975711 6.160679 7.4153376 -0.44662958 0.56287736 -0.26309973 2.882946 10.385716 -7.5810895 -2.6076024 4.583334 -4.369342 1.5114722 5.6508045 -1.9839183 -9.247606 1.3571723 0.60477173 1.425469 6.4805827 2.073638 4.977314 -5.363856 -7.9191613 1.107321 -1.5705328 -1.9353004 4.1207623 -3.8491704 11.8282585 4.860137 -6.608124 -2.3883626 1.5163081 4.297566 5.146144 1.8446686 0.91140074 -0.48779893 4.7407417 3.8038728 -2.2624412 1.1838535 4.6316457 -0.75369465 -8.584053 -2.047714 1.8559642 -3.3773632 -5.6773973 -1.2069677 -0.893184 1.3841722 7.1986904 1.9749055 1.5944262 1.1293695 -2.9058332 2.4259393 6.443656 -0.35263643 0.6207657 0.95640993 -0.3664747 -6.421519 3.0982962 5.8675485 1.6204846 -0.08600998 2.749405 -2.521421 6.3108473 4.10313 0.22757709 3.0013585 0.55973536 -1.382462 2.2900555 2.279744 -3.165167 -1.9735266 1.5204769 -4.148115 1.2922425 -2.7424226 -6.994335 2.3569865 -5.190236 -2.0302098 -0.47999144 1.118973 0.37769812 -1.0375009 3.9467087 7.0896254 2.3003693 -1.891325 -2.2338336 -0.24808799 1.648041 -1.0498134 -2.8470252 -3.453332 -1.5632385 -3.5070848 -2.6139002 0.2676813 2.036906 -1.5251975 0.077533856 0.47718465 -3.242322 -0.87503076 3.111933 5.6601233 -1.4346061 1.5844038 -0.5516531 1.574453 3.8408277 -6.1941094 0.10877368 -2.5220895 -2.4512239 -3.7551715 -4.4610825 -0.7861331 -6.1013618 -0.779384 1.8701597 1.4085715 2.6409948 1.237647 1.0376887 -0.45771646 1.5194407 7.415793 5.4443245 -0.5228505 2.7937086 2.3507993 1.2141458 0.3062683 -6.2243023 -3.2391107 -1.9672691 3.6658497 3.3030288 -5.059723 1.5187622 -2.1323018 3.7569518 2.623196 2.2049167 -1.008547 7.6645665 -0.24598633 0.07070255 -7.74501 2.3251076 -2.9850981 3.5466664 4.908989	4-coumaroylshikimate is the conjugate base of 4-coumaroylshikimic acid; major species at pH 7.3. It is a conjugate base of a 4-coumaroylshikimic acid.
10467	2.1066658 2.6215858 0.80916625 -6.377269 2.1084306 -3.8013675 -1.7982239 5.8180165 -5.3761563 2.825953 4.100456 -8.350801 1.0384941 -3.5203533 -2.0960512 -4.200905 -1.6467713 5.027986 -7.788714 -1.0157533 -4.7654524 -3.2861428 0.6134248 -12.716213 -1.4935228 7.5626354 0.28798038 7.0771894 -5.6455336 -4.888191 0.6361602 -4.380626 0.12865879 5.874704 5.1027913 5.6878757 -5.3302894 13.727512 -1.877581 7.6820803 -2.8430424 -8.24175 -0.19438723 -1.6975882 -9.6337185 -0.30087975 -2.7964816 3.0033102 -0.41163093 6.0342 5.995477 3.6837513 5.166903 6.1067295 3.9085865 -6.7692633 1.6120774 -1.8722078 1.3137136 -2.8116643 -1.7639133 -10.501745 1.0053394 11.870517 5.8762913 0.36263663 -1.3228087 -1.1687107 2.8847737 -1.9222295 -0.121650755 -2.2703354 -3.8046503 5.6223307 -1.6400553 -0.3619927 -0.1072322 4.942754 0.9436329 0.8213711 -6.1645484 -2.419096 0.42256483 6.7985897 2.081342 -0.43577385 2.5405 2.9191825 10.478225 -5.4994464 2.448423 7.130009 5.3703966 -0.88804746 1.1832888 -1.2884415 1.1716607 -0.66588116 4.983098 7.3151507 4.724627 4.3050885 -4.7522936 -0.52253485 -8.542525 5.711852 1.6473261 1.8532948 3.430453 8.454629 -3.928623 6.4734473 -7.202133 -1.8317325 0.75209236 -1.259701 -0.2579295 3.8573189 5.215413 9.115876 10.252951 4.0340233 -7.0649705 -0.9227747 2.9580781 -12.554601 5.717663 9.057407 1.6261255 4.975207 10.637497 -6.973156 -3.481979 3.441257 5.909518 -2.254969 4.951006 3.1933494 12.906622 -1.044358 -6.726504 1.5917459 0.31725302 4.743556 10.227271 -14.059928 -5.8282638 10.075263 -7.30767 1.853582 3.1529276 -0.6235047 -6.235795 2.8712332 -5.4465995 3.690424 6.0312953 9.806794 13.590274 -0.14568359 -9.449026 2.0080295 -5.5861783 -6.851084 6.9285536 1.0201945 5.7386594 9.17085 -4.1709604 6.8423886 3.9488897 7.77241 -1.1135846 1.0865989 -2.404396 -0.58065903 12.794902 4.6369915 -12.023182 -12.237923 1.6286062 0.8141081 -4.6009464 1.6107749 7.4324636 4.7639794 -2.6208389 0.45145488 4.9337306 8.90225 2.8018103 11.54093 -3.1037254 -0.5954602 -1.2342101 1.4725823 0.9147467 7.0074944 5.562753 1.2012454 -7.377192 -0.9180261 2.975299 3.8092937 0.7750156 -8.125873 1.2342813 0.49207538 0.03481067 0.76808727 -4.047775 -0.3790901 5.419514 -9.280712 1.6916674 -1.8334793 -7.8546023 -2.1789026 8.299168 -3.5669572 -3.5941534 5.742247 -5.5018845 4.8939524 -17.095997 2.1886225 -4.4959884 0.70514697 -6.700944 7.1800323 -0.47472298 1.5100942 -5.941982 -4.1464825 0.08811177 1.0101712 10.558223 0.8904494 -3.9173234 1.6820848 -1.1621898 -3.40496 2.8544352 -1.574813 2.7724915 2.5342045 3.3373127 -2.5923653 -4.3160753 6.375795 5.9490867 -1.5679688 -2.1377087 2.0565803 1.0937197 -2.7701154 5.8226943 -7.06823 -6.9406757 -4.872884 1.254355 -5.806814 -0.7533368 -4.1026697 4.642767 -0.19204369 0.757698 -7.650046 7.0279427 -2.9296181 -5.612702 -3.6871905 2.2578049 3.0468383 -0.3485543 9.890561 -4.696015 -4.0651965 6.168715 -4.6325455 -5.686325 -1.2852991 -2.100464 -3.1749086 7.6242347 3.4417472 1.7562667 -0.26825753 6.1375723 5.2600384 8.495615 1.8415672 5.396998 0.2534072 2.9876454 -7.2468967 5.965394 -0.9013769 4.9410267 5.523417	Icosanoic acid is a C20 striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. arachis) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of an icosanoate.
5280707	1.6627542 6.4573874 -0.9191482 -3.5084484 -0.12041594 -7.366201 -7.7980733 4.16764 -3.6914442 4.6749287 7.454697 -5.8341875 1.615559 1.2561116 1.8892659 -4.9469843 1.5180461 -0.40717897 -8.2794 3.5872066 -3.6909852 -3.9896011 -2.2022777 -4.9643784 -2.78368 -1.1247115 -0.12886319 5.326492 -3.6431637 -5.3165503 -2.6244757 -1.3699377 2.2315314 3.0149312 2.0257347 4.142552 0.6313965 3.7496054 1.8569187 2.5149767 -2.3632824 1.0770729 0.17677927 -1.7971576 -1.0888504 -0.4589532 5.41014 -4.0020604 -3.8493173 0.5343357 7.612183 -0.12004873 2.6736426 4.0517755 -0.121656604 -0.39354157 -1.9532974 -4.457558 -4.485195 -0.19753902 1.3958082 -1.576848 -0.25544164 0.4696977 -0.9429252 4.632275 2.830336 2.2328675 0.48922682 1.3157595 2.0125997 0.1153932 -2.2816978 1.4493943 -3.5419304 -3.3826234 -4.185858 4.5109916 5.9837236 4.547913 -1.2405341 -5.7569137 -0.89918464 1.4395769 1.6787534 -2.9455738 -0.9808857 0.6170672 4.776444 0.43454188 -2.1254187 -2.8795245 -0.10763715 2.368426 -1.6750084 -0.27286214 2.0351074 -2.8799496 -3.5305917 0.063805 -0.7667464 -2.1006536 -3.5743847 -2.9814544 0.81772065 0.62693894 1.5089141 -4.788341 3.766311 -0.4040736 -3.881715 -1.0306671 -4.2336426 -0.42820078 3.9794393 -2.5224276 -1.3276656 0.24707532 1.444009 5.337842 3.1407382 -2.0840538 -2.4927847 -4.4111085 5.481947 -5.6708875 5.011537 4.9731226 -0.70982903 1.7423187 2.005316 -1.9544022 -4.4130087 4.7107415 3.4609857 1.9955813 -1.1873698 -5.7473288 3.242712 3.8050485 1.784315 -1.7845255 0.03297647 4.6581182 8.8797 -4.855152 -0.17042403 5.8502727 -4.243059 -1.44359 5.055346 -2.9694755 -5.40095 -0.7645155 0.7899997 0.07819633 2.510976 1.218004 0.901281 -3.7694383 -4.129786 0.35667136 -1.6182714 -1.9191729 5.514835 -2.5154967 9.02514 5.5191164 -5.282551 -4.4465103 -0.012135129 1.5754901 5.433705 -2.096673 3.1378057 -1.9698815 7.0281644 2.0577016 -3.7843833 -0.018872045 4.261092 -1.4434354 -6.6915803 -2.2753458 0.3426674 1.890702 -6.4836597 2.025123 0.15313576 -0.15989949 6.2172976 -0.05536151 -0.14562659 -1.0118715 -6.3859453 -0.9029219 5.001029 -0.5914423 -0.70938325 -0.5925843 -3.9899096 -6.3644323 0.97619164 4.8879642 -0.2472933 -1.6381224 2.450143 -0.96204245 5.3803873 4.0151463 -2.1156204 5.141565 1.277541 0.729072 3.8735032 -0.37029225 -1.5023891 1.5137885 -0.6770953 -1.5943878 1.6015549 -4.3441405 -5.21877 -3.1557102 -4.3765955 1.276468 8.605839 -4.368126 0.4838302 -3.0861351 1.275473 7.210338 1.4874475 -0.36361384 -0.98359543 0.6081107 -3.6007082 0.8100179 1.0377413 -1.8440984 2.9486556 -3.9388022 -4.842467 0.62143064 -0.25638244 -2.5129573 4.3909073 1.0867616 -4.8890715 3.4436376 1.9062123 4.8297215 4.4163847 -1.8286756 -4.3847184 0.1315089 4.0159454 -4.6585765 0.48160082 -7.7062063 0.8418469 -4.0348296 -1.6931739 2.753473 -4.2185736 -0.8222335 -1.8803873 3.9333553 2.0106978 4.124883 0.7243316 -0.4131326 4.4113555 6.2458844 7.712432 -3.1314275 4.3368187 3.7245626 0.74241966 0.51214135 -7.9100766 -3.3307023 -3.9302282 3.906802 2.9515355 -2.2001677 2.4294348 -0.5506156 3.261172 0.32264578 5.1350923 2.280816 3.7334054 -1.8307837 4.6907415 -2.4757965 1.2321497 0.76204854 1.4037353 3.984972	(Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide is a member of the class of acrylamides that is acrylamide which is substituted at positions 2 and 3 by 2-furyl and 5-nitro-2-furyl groups, respectively (the trans isomer). Formerly used as a food preservative, it was withdrawn from the market following suspicions of carcenogenicity. It is a nitrofuran antibiotic, a C-nitro compound, a primary carboxamide and a member of acrylamides.
25010767	0.07570534 1.8405429 -0.15457766 -3.075793 1.7417616 -4.3256087 -0.92391264 2.4362442 -3.106885 1.9870502 2.209739 -6.117783 0.4563455 -0.6361046 -0.8290621 -1.538988 -1.1125041 0.10542458 -6.218079 1.9604292 -4.1652083 -3.224457 -1.9639083 -7.3677278 -1.4966886 4.910509 0.20335504 4.2686276 -3.328581 -4.339981 -0.37615496 -1.94132 0.7280806 5.015825 3.7895067 2.9589577 -4.590537 6.4826007 0.09241104 5.1020036 -1.0557133 -3.151493 -0.11786811 0.8743015 -5.8101068 -0.19847497 -0.7412948 1.3949155 -1.1543907 3.4155881 3.126074 0.8259284 1.7861013 3.128502 3.533341 -2.6223485 1.2711778 0.15044385 0.27989024 -2.3138957 -2.2558544 -5.9636316 2.6816418 7.933636 -0.49493736 1.2041483 -0.10130283 1.197459 -1.0208908 0.21338573 0.62903786 0.8255559 -3.3887522 1.621851 -1.7885433 -0.38436994 -1.3586832 1.0270541 -0.20741221 1.3687935 -4.8758564 -0.5137478 -0.34690613 4.2925177 1.7901536 -1.9186372 -0.06267334 1.9884963 4.223492 -1.2550393 -0.18218917 3.1894531 1.7896023 1.5313145 -0.23527619 -0.43403974 -0.24077028 -1.2716942 1.0686078 3.3400042 2.33224 3.451596 -1.2279952 -0.33252826 -3.2838826 0.8662238 0.4915889 1.7900862 0.4537596 4.264563 -2.046121 0.8595073 -4.770533 -0.48373058 -0.62689507 -2.051069 1.0336404 2.1529636 3.7067525 4.902508 3.028307 2.7914686 -3.8715067 -0.6459975 1.4004061 -5.1155148 5.170472 4.7170696 -0.7393267 1.1557264 6.0886235 -1.5404943 -2.2169187 3.5691538 2.8767357 -1.031112 0.37590718 1.6992679 7.663372 -0.23301382 -2.4435952 0.62551904 0.9751711 3.9592962 7.1910553 -6.2727127 -3.1095693 5.573415 -4.236881 1.3844558 1.1024315 -0.32672083 -3.5003037 1.9241463 -2.0242536 1.3823508 2.7590826 4.7690625 6.0494795 -1.120894 -5.6410966 1.2061042 -2.2323704 -4.3690367 2.379687 -1.3559649 4.5795746 5.333061 -2.369947 2.2969527 0.1412377 3.4510918 -0.21691391 0.5641291 -0.5021926 -1.4486628 8.763703 3.4124658 -6.5673437 -7.7677817 2.4910684 -1.0227178 -2.9943702 0.118973434 4.851671 3.5055382 -2.5437825 -1.7204854 3.6429155 4.2659636 3.512654 5.397033 -0.26188636 -2.754712 -1.7037209 1.5477898 -0.4439626 2.5859408 3.2625384 -1.1977335 -4.5186386 -1.5105451 1.3816785 2.0017092 -0.36030766 -3.1944413 1.6799036 0.10492035 1.9041163 0.4976235 -1.6283143 0.39098886 1.6225957 -2.7392528 2.1708863 0.85835373 -4.618581 -0.061222643 4.4137044 -1.3382609 -2.1521797 2.8857954 -2.8445637 2.7846603 -10.260427 0.91297346 -3.1299279 0.14280769 -4.040016 4.23754 0.4853195 2.829892 -4.2414627 -2.6150427 0.45503697 1.0050837 4.6242237 0.008573171 -0.73233694 0.19961785 0.53892255 -0.44831002 2.089948 -1.0407789 0.6933012 -0.67749655 1.8270246 -2.609455 -2.8669949 2.292796 3.6733804 0.054411992 -1.2675523 1.9023006 -0.5484618 -0.43255636 4.3227005 -5.6144853 -2.1024735 -0.8458527 0.9287703 -3.5057027 -2.0431252 -2.8076804 2.8705273 0.5952861 3.7352452 -1.7166599 5.2532115 -1.5813515 -2.8118932 -1.7857366 2.8357892 3.3432658 2.5917163 2.5951622 -1.5498002 -2.048254 1.5432749 -3.7291932 -3.5202444 -2.1085587 -1.328641 0.10146949 4.8067484 0.7770261 1.2346371 0.76495314 3.3282447 1.7755376 6.6954308 0.30110034 2.935254 -1.3403245 0.2844602 -4.428973 2.0514693 0.43033886 3.1284606 1.9201579	Pentahomomethionine is a sulfur-containing amino acid consisting of 2-aminononanoic acid having a methylthio substituent at the 9-position. It is a sulfur-containing amino acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a pentahomomethionine zwitterion.
4760	-1.673248 6.0627875 -2.8053071 -1.8597565 -0.43900374 -5.0953135 -5.5641575 2.4586077 -3.4170127 2.0877392 3.1745548 -3.7170022 0.40821818 5.368082 2.0182781 -2.0637834 2.1085134 1.4371214 -6.6400423 2.5579257 -2.9060743 -0.84257406 -0.3964394 -3.966188 0.8675389 -1.0602118 -1.1219243 4.8399425 -0.58354235 -4.1614075 -1.9890149 -1.1678575 1.854979 1.9985976 -0.25320345 3.123016 1.9987719 1.0003281 -1.2031212 0.18127346 -2.3845668 2.999173 2.74027 -4.1072726 -2.2435071 -3.7553596 5.359553 -2.879395 -1.341179 1.5028454 5.904354 -0.14844234 2.0133169 2.1359339 -2.8272774 -0.8172099 -3.6862962 -5.5152154 -4.7420545 0.49382278 -1.3043144 1.9952204 -2.1122234 1.0358773 -1.2359947 2.3608558 -0.06876467 2.160837 -1.8398778 3.3539116 -0.4417825 3.250198 -1.0484688 0.6122851 -0.14811258 -2.6048763 -4.33269 5.696727 5.269203 6.6624274 2.3688436 -3.054099 1.9574112 0.6390792 -2.8710115 -1.0677661 2.1973407 -3.4646187 6.0413613 -2.7400558 -0.8571224 -5.6784277 -0.94214475 0.7231976 -0.7102101 1.123131 -0.16910562 0.019775815 -4.6694913 -0.78882205 -3.3462112 -3.8295474 -5.0339394 -1.3542944 5.057336 1.123568 0.21743053 -4.457316 0.8608783 0.8729596 -1.9220821 -4.549833 -3.2542915 -2.966819 5.350283 -2.9392457 3.9667187 0.34772563 0.42424 4.2451186 0.7855773 -1.1305774 -4.3051105 -1.2552973 7.3455796 -5.363694 3.2424176 3.869623 0.8964926 0.7710658 5.1099257 -0.019971393 -5.723638 1.2426336 5.911906 3.5614028 -1.204265 -4.327872 -1.4118296 5.1087303 -1.5761176 -0.6916591 -1.287971 3.6744952 8.441185 -3.533088 -1.1254421 0.5681855 -5.3277836 0.7498099 9.178009 -5.0964704 -11.29705 1.6850257 -1.55198 -1.3249402 3.5105743 -1.2597556 -1.1682204 -7.438163 -0.506482 0.28239635 -4.176139 -1.4886955 4.073631 -2.11185 8.928019 2.9063928 -4.085508 -4.8466177 -1.6596208 -1.6658206 5.779517 -1.0987669 2.6057305 -4.463929 3.4215887 -0.20830572 -4.483923 1.6462989 6.1337166 -0.060693648 -5.8571534 -2.1867945 1.9916226 -0.049823508 -6.0603786 3.1471112 -1.9636936 -1.2218696 4.004531 -2.0516052 0.25460032 -1.7099243 -5.184421 -2.9062848 4.137823 -0.7457406 -1.8884248 0.40701067 1.2075994 -9.795042 0.5986228 3.4799895 2.4123738 1.7076194 0.78000623 -3.149751 5.820346 2.172405 -0.13508518 7.2179523 1.8999751 1.3887243 4.0794783 1.213229 -1.6778617 2.8921683 -1.1688695 -2.7301207 2.027511 -8.575563 -4.0883946 -2.7125468 -6.163986 -0.33125913 6.4744024 -3.0597436 1.2037122 -3.8986108 2.748236 8.039753 3.6882803 -1.4677019 -3.1331677 -0.4386832 -3.260761 -0.5344236 1.6395508 -2.0229394 -1.5372553 -5.8372364 -4.8514752 0.8181843 -1.3132715 -3.9184356 3.6551003 0.021521324 -3.5471396 0.7128681 2.4483266 6.0720496 2.3979287 -1.498555 -3.2904372 0.28068528 3.859986 -3.358885 0.75696516 -4.947461 -1.4737276 -3.1416366 -5.4414444 2.6041737 -6.0276866 -1.7400348 -1.9601064 1.4581944 -0.4023725 3.7915878 2.6681027 -2.399006 1.2637863 7.8800373 8.530273 -3.306608 3.2760663 4.7946897 0.16221076 -1.4861133 -7.7901993 -7.86744 -4.601045 7.005481 2.7198687 -2.9104035 3.3456936 -0.6954735 5.1475234 0.3549936 -0.40545797 1.3872523 5.7352734 -1.5413618 2.252632 -3.6204796 2.8490233 0.22197548 -0.23287123 5.252537	Phenindione is a beta-diketone and an aromatic ketone. It has a role as an anticoagulant. It derives from a hydride of an indane.
129626688	3.838647 15.209565 0.8865804 -5.7013154 0.9883456 -12.545381 -5.897341 5.0843034 -3.2937531 7.3031993 9.141542 -7.969172 -0.921551 5.0656643 -0.102811486 -1.5957645 6.9995966 4.378958 -19.289318 7.612911 -7.6135926 -9.203153 -5.046565 -11.522369 -8.4022 6.876459 2.016163 15.461543 -4.6719227 -7.92998 0.8045644 -5.5316935 -2.5156481 9.332344 17.02491 6.4314947 -2.4392748 12.59632 -4.3028936 2.2312899 -3.591166 -5.445459 -0.44871575 -3.9620013 -13.234915 0.22010419 0.6779382 3.9596298 -1.6021104 8.993812 10.591233 1.9662181 8.428361 4.854006 6.0806317 -5.4080224 1.2122505 0.6718998 -3.2006638 -7.808834 -0.44325048 -10.683014 4.3063574 15.315819 0.7783452 -0.9461277 4.100381 0.9551447 5.6019516 -5.185496 2.029388 4.945699 -9.76288 4.2439456 -0.8931091 1.3874682 -9.24225 12.736764 4.092721 4.5796704 -8.287077 -3.3696873 1.2962477 8.048336 2.3023417 -2.9314594 4.8076587 2.7008936 16.432837 -9.504083 1.4581673 2.5536845 6.209512 -1.5227515 -4.5080376 1.6766937 2.5232918 -1.2884309 4.1439357 2.179913 8.052982 2.6388001 -9.058298 -4.045189 -3.1537955 3.4465232 -1.100082 0.5059527 2.8561683 12.369682 -10.127283 -2.1340482 -10.046279 -2.8485703 6.2104654 -2.0278807 -6.9445853 5.0646667 8.449403 9.342459 13.574563 3.538427 -9.331164 -0.42144582 8.699971 -20.440716 15.819712 15.477289 -5.9343467 11.885588 12.417794 -3.1107733 -8.979532 7.9196534 15.952471 -2.279288 5.7423735 3.7972186 17.745707 7.7370734 -3.9355597 -0.44782585 0.697416 8.772142 14.895647 -15.62473 -5.1349816 16.7422 -13.038477 2.2705913 5.302199 1.0836183 -13.902593 2.3985755 -4.6799035 3.785843 10.5463295 13.62976 18.466385 -6.9952807 -15.503231 3.6696756 -8.453777 -7.413294 6.5060806 -3.1450038 14.830406 9.075623 -8.872111 5.5945196 3.740351 12.419762 2.187439 -0.7216516 -3.243003 -1.9618387 17.526918 8.809671 -7.997342 -7.843596 -0.06436236 1.2020546 -10.649824 0.65420717 9.501873 3.407685 -0.1657547 -2.6625473 6.9513693 6.5795135 6.3903155 15.699978 2.006717 -2.7783651 -0.23426118 6.79291 6.6789246 4.8402987 2.864539 2.0305128 -4.1976557 -2.4806948 6.7915807 6.2833147 7.0501823 -2.0298033 -0.3963822 -3.6049519 2.3589864 3.038586 -0.48365638 0.5194804 3.4095116 -9.095433 -0.25289434 2.395874 -2.7968338 -3.5221338 8.628985 -4.2728415 -2.9919086 3.659455 -4.806942 8.571029 -17.66791 -1.8246953 -10.434891 1.9817978 -5.250917 4.0557675 4.9856677 3.7754135 -2.9083903 -4.4502516 1.7864981 -0.3594913 14.685097 -2.028188 -8.968013 -6.2708344 -1.5730574 -2.1506927 1.5596808 -4.519406 7.9998417 1.725314 -2.4349256 -2.4720867 -3.0019116 6.604403 10.3978615 1.9762369 -1.6057415 2.9674444 4.3611455 -2.9466634 9.913251 -11.235035 -7.928498 -1.7409314 2.3095107 -6.955456 -2.1828532 -4.4303827 7.2849555 -0.44975376 7.548324 -3.1997736 9.394666 -4.953009 -4.324522 0.5014057 1.6379926 -1.7602983 8.763428 15.787826 -2.6445568 -8.831696 5.863175 -3.6097708 -5.315197 -0.91937035 -4.5615463 0.33552936 10.7307415 -1.0426054 -0.8512404 -4.761096 9.997125 4.006574 6.0875177 -2.399 12.154257 -4.232531 3.8925645 -10.544319 1.6866921 0.2076173 4.2133837 6.6979284	2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a prostanoid. It derives from a prostaglandin E2. It is a tautomer of a 2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphoethanolamine zwitterion.
25245607	1.2146261 5.852227 3.1826265 -0.5259986 0.071889706 -11.227777 0.563401 1.7014183 5.9632053 2.8648434 1.513492 -3.5013535 -5.491408 4.5960298 1.9352317 -2.3073456 2.0658822 -3.1482687 -11.870134 5.897625 -4.913992 -7.978992 -6.81525 -2.4407568 -6.1249914 1.3762957 0.5186049 2.7213142 -0.09275228 -3.0373921 -0.19497819 -0.9058319 1.5776241 4.465218 9.481715 0.78274536 -1.0631514 4.8838634 0.31110042 -0.12882745 -7.1289287 1.3429153 -1.3580247 -0.6158737 -2.5478475 2.0799983 1.3205131 2.08461 -1.4351732 7.6187525 6.096118 -2.2047093 5.404125 0.6334298 7.853748 -0.6096371 -1.3756589 2.7173607 -3.5812995 -1.8371712 2.7507865 -4.119048 0.8388981 2.9838088 -1.2322359 0.50829256 1.8454555 1.775404 0.109908134 -4.5509167 0.64938796 3.3119485 -5.370527 1.9055194 0.23700355 -2.368555 -8.585235 5.1580224 -0.6828244 0.6632645 -2.9427948 -5.124454 -2.8084319 -0.30340827 1.2230158 -0.52012265 6.6890264 2.2927148 3.8591695 -1.3255564 -0.58208257 -0.42363197 0.18964498 -0.21285637 -1.902787 -1.1416898 6.5831294 1.490581 1.2478659 -1.3989772 5.383509 1.0632794 -6.7208695 -0.95598924 2.262651 0.8110302 -0.022755206 0.5618329 2.8621283 2.5561297 -5.2933664 1.2656746 2.3175986 -0.77777195 8.569142 -3.1191413 -2.0717926 0.14763212 5.6621046 3.2781699 6.745038 0.5905517 -9.444324 -0.91396284 2.3559341 -9.154576 7.7385573 5.0904264 -4.977065 4.77617 0.58296967 2.111974 -5.8278155 6.8375635 10.876691 2.4473138 5.8869576 -1.8676684 7.916316 6.3256173 -2.9288075 0.21281882 1.3118696 2.5722091 11.307839 -4.1321073 -3.1038563 9.187941 -6.262075 1.7255256 5.9301972 2.2247849 -6.623135 -0.49252832 0.19818261 3.7457206 8.956155 5.747981 8.926388 -2.2055674 -7.423466 2.2335937 -5.1199613 -1.2571683 2.924521 -2.8824692 13.355288 2.8357253 -6.274598 0.1134917 4.9111233 6.7417607 4.291304 -2.3366551 -1.4962347 -0.0478739 7.045467 5.4513383 2.136831 -0.45119774 -5.158757 1.5391853 -5.0750775 -0.99190456 0.29419822 -2.5152974 2.7097125 -3.898242 1.5762054 -0.55781484 3.2440708 4.7313404 1.4120244 2.8338752 -2.1023824 3.347351 1.7487241 0.22933206 -1.5322547 0.3064172 -1.7959812 -1.3670229 4.2074757 7.2979016 3.3526828 0.9129898 -1.2077323 1.2892195 2.3138282 6.0312023 0.9309813 -0.9646126 -4.374239 -1.2234639 -3.1988928 2.3816998 -0.5676987 1.5789093 4.458028 -2.3223119 -2.4462657 -2.5108552 -0.5697171 4.809129 -1.684331 -6.3515406 -3.5216756 0.18874332 1.6152067 0.49347126 -0.34509784 2.5291884 1.2503902 1.6447858 -1.0187098 -0.5742658 6.8378153 -1.7068342 -5.0931773 -2.759023 -0.9039528 -1.2328321 -1.1207441 -1.6669371 6.1392794 1.3566701 -0.17729707 -1.7815181 0.28483596 -1.1570928 2.0893195 1.1302817 -2.35466 2.0515645 3.6341496 4.600486 -0.34480911 -7.5571504 -2.9334273 1.3553317 -2.9972363 -1.9499911 2.2706795 -0.29685706 1.9379922 -2.3824055 2.9643679 1.0203799 4.030758 -1.0044239 0.37671822 2.1086736 2.1260655 -1.5890212 8.275598 7.44676 0.4957074 -5.656004 2.5024254 3.4975126 2.6603293 -3.2370443 -1.4413621 -0.93065023 4.7890344 -5.097111 -1.8576288 -3.3743665 4.646172 1.4282475 2.854506 -1.7319791 7.5474834 -1.489289 2.217852 -5.948146 -2.1707835 -0.028775781 4.440758 3.0325093	Alpha-D-mannose 1-phosphate(2-) is an organophosphate oxoanion that is the dianion of alpha-D-mannose 1-phosphate. It has a role as a human metabolite. It derives from an alpha-D-mannose. It is a conjugate base of an alpha-D-mannose 1-phosphate.
154408	1.897027 5.1424327 -1.685235 -2.9850354 -2.5351267 -2.5464954 -5.2603154 1.1142933 -3.5160892 0.08973964 4.8524704 -2.7542589 -1.2867054 1.5304452 -2.2106159 0.07028715 3.9368472 1.2844511 -3.1389616 3.2227702 -4.212166 1.716681 -4.9790235 -3.9924884 -2.3999076 -0.4552231 0.6613699 6.1365085 -1.3252065 -1.5045406 -0.47628072 -1.8083291 0.99602544 4.6616883 2.4630997 1.335359 2.900511 0.8741374 0.9695736 0.24953146 -3.0700748 -3.515999 1.6384935 -0.4122642 -1.9788761 0.97079074 1.8497442 -4.675223 -1.7365737 -1.1389517 2.6032903 0.30598083 0.9523612 -0.83236194 -0.4703032 2.9702666 -2.3104167 -0.23173723 -2.9633574 -1.1093502 2.3645155 -0.25129843 0.41778833 4.2265377 -2.5514202 2.6384077 0.8216566 0.807343 1.5482398 0.74638706 -0.26096085 3.2416263 -0.7702712 -1.5014608 -0.8504474 -0.45249596 1.6627057 3.711234 3.9075856 4.9699764 -3.9041965 -3.6333215 -0.18019694 3.843244 2.8889096 -6.285617 0.19197607 1.4173113 6.45245 -2.0908794 -0.44335118 -1.3753911 -1.762008 1.6185278 -5.0393786 4.485268 -3.8225458 -0.9012705 -3.4023848 1.2373104 2.615252 -2.190913 -3.6616304 -2.079914 -0.24531353 0.30571336 -1.3514645 -0.67476827 -2.2844343 3.9574015 -0.5367801 -2.6923914 -0.4492447 0.7121711 3.1567082 -2.0028992 -1.9496684 2.0679362 2.0494711 1.5728068 -0.60440785 -1.983859 -1.7869052 1.2855864 1.2526786 -3.9104095 5.663724 4.46211 1.1994807 1.2986969 2.286436 -1.5021425 -7.464374 6.5112367 3.536221 0.42950097 1.8679682 0.019239083 3.1824012 -0.22993131 1.1737509 -0.26758027 2.923147 2.37009 2.2785041 -2.5665114 -3.8875732 6.268169 -0.7430939 -0.57278395 0.10643785 -0.19208649 0.4819244 -1.2067039 0.05525337 -0.06668349 2.1258135 0.8428121 1.1028644 -0.20059134 -3.4639878 -0.88535476 -4.89657 -2.0317192 -2.3004332 -5.639211 7.7641325 2.4448087 -3.7754488 -1.0248891 -3.3833847 -0.42444676 2.536325 -1.8991141 1.2481283 -1.0503412 0.5172428 1.0185449 -3.3917835 -1.3882929 3.2132874 0.814025 -2.1671064 1.4162831 2.4619665 0.33072925 -1.5950162 2.0261421 -0.10921432 2.7249632 5.4014463 0.6394894 3.1019793 -1.860244 -2.311636 0.572084 1.8183842 -1.9079145 0.6719816 1.3886896 2.617211 -0.4702742 0.8253708 0.8864893 1.7900839 2.7116456 3.0443466 -0.28203824 0.4495273 3.2625692 0.50221336 -0.32406586 1.4363892 0.16318676 4.152982 -1.5953124 -0.09175272 -4.0336456 -2.2577004 3.32836 4.968517 -2.3578005 -2.082105 -3.0152817 -2.4471278 -0.93865126 -1.4290967 -3.5842884 -1.3440241 1.9919233 -0.03424292 -0.32083017 0.48049465 0.4884627 3.548455 1.8956081 -0.14026977 0.6478049 -1.1342936 0.6408242 -0.14210479 -3.158593 -3.7654848 0.68842435 -3.9959886 -2.3851736 0.20039862 2.6821587 -5.678037 0.029792149 5.480598 2.4144855 4.549014 0.13865606 -2.368869 0.273115 2.8450074 -1.553762 1.8034904 -3.0384622 -0.6754735 -0.090327196 -0.98702437 1.0951705 -2.0143738 -1.8014653 -0.46382505 -0.09071003 3.4828708 0.6155851 -1.0039433 -0.81749564 -0.055429637 2.3409414 5.726939 -3.391562 -1.9844266 -0.45434597 -5.807706 -1.563818 -5.943499 0.06029179 -3.8100564 1.6536671 1.5647278 -0.2830577 -1.1832904 0.117032275 -0.57180595 -1.0236602 2.2819235 -1.7597746 3.9480574 -3.7464921 1.0098194 -2.0174437 0.096868515 0.559172 0.2942382 0.15559992	4-(dichloroacetyl)piperazine-1-carbaldehyde is a member of the class of piperazines that is piperazine in which one of the nitrogens is substituted with a formyl group, while the other is substituted with a dichloroacetyl group. An antispermatogenic agent. It has a role as an antispermatogenic agent. It is a member of piperazines, a member of formamides, a tertiary carboxamide and an organochlorine compound.
7859	0.011414543 0.70136166 0.15124543 0.23390895 -0.77466595 -0.52562064 -1.9747636 -0.9414122 -0.3462736 1.7474781 0.5027309 -0.30835667 1.1711342 0.017138394 -0.32694456 -0.8385796 0.58494866 0.5565398 -2.653903 1.1463523 0.6383517 0.74240863 -1.7595787 -1.2612514 -1.0215055 0.65582895 -0.8163723 1.7346582 -0.9324109 -2.0496461 -0.36262503 -0.82372594 -0.44760138 1.6144665 2.0458045 -0.7005918 -0.75867724 2.0221515 0.7454702 -0.5468082 -0.69233286 -1.2198075 0.9227554 -0.069006145 -1.294255 -0.8018694 0.034226798 0.43139434 -1.0414605 0.22992603 1.237777 -0.21820974 0.9798656 0.52848107 -0.35958633 -0.3048979 0.22757153 0.34652826 0.013643242 -0.9732071 -1.1494335 -1.4050117 -0.13888177 2.5657086 0.5965624 0.5959138 0.12467328 -1.2816318 0.2581717 0.051712275 0.2720671 1.458432 -0.27224365 0.12459154 -1.127394 0.23029515 -0.5630237 1.2419413 -0.3702428 1.1216444 0.023849584 0.5009221 -0.067726254 2.6614218 -0.860559 -0.7840777 1.4319353 0.16015285 2.3232527 -0.40629643 0.1201383 -0.9928705 -0.16882035 -0.47858945 -0.28972298 0.17281558 -0.005132355 -0.43044722 0.02399204 0.98224366 1.2581084 0.98831403 -0.4128119 -0.067065194 -1.2268722 0.9736319 0.6591158 0.14751601 -0.6763889 1.652762 -0.3090523 0.14274134 -0.36795342 -1.5336914 0.90598834 0.5701396 -1.054519 0.55051255 0.49475423 0.9910705 0.60267466 -0.26570052 -0.9603318 0.24403363 0.25473788 -1.3356557 1.0899507 1.2140614 0.49639755 0.9863287 0.53605187 -1.4089622 -0.12373683 -0.058827087 0.7885376 -0.27570486 0.620068 0.2706311 1.4467603 -0.25244328 -0.56607866 1.5819522 2.432279 0.040331632 1.3889763 -1.0142084 -1.797256 1.9443498 -1.1309881 0.44318914 -0.058231503 -0.72280955 0.011544287 0.4751466 0.3698166 0.64913976 -0.06636673 2.1185002 0.784923 1.0924884 -0.37593582 0.46071583 -0.19461451 -0.048916858 -0.18851836 -0.64191663 1.5698738 0.86622125 -0.19392005 0.58155996 -0.35704958 0.99098736 0.3839444 -1.0360118 0.35022616 -0.7218008 1.9583504 -0.35014307 -1.470962 -0.9335324 -0.78480315 0.65185 0.00017437944 -0.39940578 0.6185096 0.7901044 -0.4889136 -0.026916828 0.6199917 0.82762355 2.0430315 1.4254935 -1.1372294 -0.48965284 0.06469074 0.47056115 0.84469014 0.9317656 1.9086221 -0.3446909 0.28077066 0.2308142 0.74643165 0.17694105 0.9306979 -0.61484855 -0.5333963 -0.45450044 0.14864416 0.052900873 -0.26862562 1.0787319 0.50332654 -1.0706022 1.0779517 0.55179465 -0.555555 1.2746334 1.6429352 0.7440728 0.42246562 -0.42139882 0.18604168 0.16787878 -1.6668687 0.16790211 -0.9239101 -0.4399874 -0.4698075 1.4196701 0.1381968 1.0664856 0.032646157 0.1234387 0.3571542 0.34046602 0.61055064 0.83930725 -1.4965255 -0.59267676 0.42514974 -0.997545 0.45109746 -0.24467441 -0.5205728 -0.1307652 0.3500486 -0.6365633 -1.2346542 0.3074846 0.43427083 0.00048688333 1.0400773 0.7492995 1.0884284 -0.4910577 0.5514322 -1.4525542 -0.7322222 -0.6187572 -0.19317853 0.2053214 -0.41119143 -1.4458432 0.95863533 -1.2689683 1.2165232 -0.40313205 1.3684865 -0.9872683 -0.85487473 -0.21701609 -0.25164247 1.6281825 2.1624277 0.8406323 -0.13581711 1.3522229 0.22067496 -0.8918016 -0.4575078 -1.4252386 -1.2423627 -0.07037125 1.3260163 0.43789023 -0.93191624 -0.2690039 0.75524664 1.177527 1.1679987 1.0772388 1.9740546 -0.45501405 1.0708083 -1.0351591 0.027403869 0.5576791 1.4770495 0.7098781	Prop-2-yn-1-ol is a terminal acetylenic compound that is prop-2-yne substituted by a hydroxy group at position 1. It has a role as a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a terminal acetylenic compound, a volatile organic compound and a propynol.
5281874	0.8279593 5.513485 -5.188712 -0.6396195 -1.5110431 -3.2848358 -10.160318 -1.8661325 1.0350366 2.5279677 5.4170294 -2.6827202 -3.1095102 11.724138 -4.765823 -1.3635182 16.226654 -4.1284285 -13.404364 5.9899344 -9.249585 -5.45689 2.9484398 -6.7505655 -7.951571 -1.5200887 4.540954 9.254097 6.1199718 0.3941273 -3.6856904 4.4245 5.929522 10.789345 1.4195467 1.7946111 12.111472 2.081472 -2.9551573 -4.1964245 -4.5704 0.48165432 3.6897311 -12.105681 -6.7334714 -5.1833916 1.5072811 -6.32739 2.8107543 -0.48861474 7.029218 4.5316215 6.579347 3.8580613 -1.1456277 9.7225 1.9590846 -8.785079 -4.062162 -4.6084456 7.1216073 -0.6128423 -1.8853997 4.9921527 -0.15303773 1.0792849 6.5723495 4.8821335 7.5164895 3.1938732 -2.5109982 7.413506 -6.4315825 -1.6780441 -5.4920936 -6.662272 2.0428307 7.312677 14.27579 2.0400722 6.0848684 -3.909896 -3.0299659 0.15077619 5.2860665 -7.0836926 0.6897332 3.6997302 14.646035 -2.0719426 -9.260335 -10.233849 5.0324125 -0.6856113 -4.4314127 3.2102392 7.7783513 -1.5227656 -4.5195866 4.6937165 11.219748 -9.468705 -2.6300669 -4.6139665 -3.1582396 9.726495 1.0077292 3.316211 -1.9231219 6.931905 -6.172367 4.0421143 -0.4009052 -4.8651085 -3.9046414 -8.891076 -6.1393127 1.8511863 0.9096022 4.4739456 10.039184 -8.539268 -6.090554 -4.2414765 1.7954957 -9.946544 14.421112 4.297369 -1.1800882 8.32024 9.26336 -5.3745184 -14.890738 9.254086 15.626451 8.737413 0.029533967 -1.0889276 6.5100937 5.975632 -1.9416567 3.1838038 0.1656838 8.680885 7.850808 -20.876528 -7.814807 6.877256 -7.6033792 1.7370307 -2.0645182 -7.405545 -6.0449705 7.4728394 -2.2991958 -3.384164 11.214054 10.165004 1.7547104 -7.2108846 -4.818878 -0.21071228 -0.2289004 -3.9861507 -6.7496147 -4.423801 15.526796 0.48519892 -6.6526814 -1.1350448 -2.5825517 1.2072495 13.840596 0.5799099 7.3495126 -11.257036 8.375239 -1.120583 -1.1196111 4.9788685 9.923851 3.506605 -5.086541 -6.0830216 9.732816 0.940972 -13.469418 4.8446 8.4595995 4.487828 13.511801 5.827084 1.0026548 -9.88927 1.7189641 -5.5688233 6.1320014 -4.8691025 -2.815892 7.9662476 1.2136555 2.144362 0.12274556 5.026699 -4.0196943 1.73422 -3.327239 -2.531617 7.8491645 2.7225432 -7.484652 8.592928 4.311372 0.57456666 11.309848 2.003874 -5.2339053 2.2008963 -6.20752 2.1048565 6.6434665 -5.5445294 -10.576487 -1.5428547 -8.193756 -2.841312 3.877838 -1.1639047 5.9390025 -1.392199 8.107188 16.32869 2.2477708 -7.7215853 -0.13883395 7.532946 0.26235813 3.3984506 -0.80089855 -2.3561816 1.682416 1.2042053 -6.562173 10.98008 -1.7698628 -3.233512 8.277395 7.857299 -8.878879 -3.437465 1.5230826 6.131838 6.211536 -2.6158767 -8.261711 2.4054432 7.670773 -8.12554 6.783592 -5.565798 -5.8009744 -1.3241415 -1.2507471 2.8841174 -6.9710083 -4.6899743 2.5432534 -0.22850665 -0.25821036 -3.3673563 5.8101354 0.71252346 10.0223465 7.810004 14.55817 -2.8728673 -1.1282383 3.5557904 -2.5433872 -1.936334 -13.586057 2.6565313 -9.677263 3.624474 0.44062105 1.2602595 -4.9605637 -7.157615 -0.11622661 2.2775214 7.251259 4.7901363 10.57594 -0.6637515 4.601762 -12.745473 5.6519175 11.267578 3.4002774 6.9148774	2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate is a cyclopropanecarboxylate ester resulting from the formal condensation of the carboxy group of 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic acid with the hydroxy group of 2,3,5,6-tetrafluoro-4-methylbenzyl alcohol. It is a cyclopropanecarboxylate ester, an organofluorine compound and an organochlorine compound.
25201293	-0.14700522 0.61449397 1.4222949 -2.695288 -1.7489607 -4.179544 0.054706603 1.396332 -1.046147 1.8076341 2.8459902 -2.5859706 -0.16689037 -2.0959504 -1.3046489 -1.7566955 -1.98511 -0.17427804 -2.3683546 0.22095355 -3.5457456 -3.7720613 -2.2583344 -3.144312 -0.33884504 0.8642261 1.7047913 1.9651096 -0.4259402 -2.712956 -0.59394187 -3.813766 -0.5647067 1.3899221 1.668958 1.3441725 -0.5637972 2.0305722 1.1631728 3.763976 -1.2152727 -1.7088006 -0.15434927 -0.22444767 -2.1306574 1.2092438 0.44861948 0.8627745 -1.4452035 2.52263 4.184131 0.09893577 1.6891601 1.8000196 1.9231617 -0.340477 1.47646 -0.8092972 -0.94192153 -0.07792401 0.5549588 -1.1358396 1.1550883 1.214198 -2.6436415 1.9260097 1.984204 -0.4557896 1.2306523 0.32724774 1.0695459 2.0112047 -2.7240787 -0.5715217 -2.4223647 -0.29837176 -2.374172 -0.37585843 -0.1387445 2.317969 -2.7400856 -2.2297637 -0.9426688 1.3307436 2.17173 -2.536088 0.67564064 2.1607444 -0.15590996 2.0820987 -0.64438343 1.3404838 -0.70325387 1.4301724 -2.6207976 1.2129792 0.87750065 -0.40031552 -1.4893838 -1.1124926 1.3254973 -0.20201239 -1.8899465 -2.1475496 -1.4500774 -1.1199161 -0.7306422 -1.188596 -0.25601697 1.2368447 -1.1148498 -1.6679857 -2.3646457 0.88281196 1.9960095 -0.5859005 1.3268741 0.8258741 2.0294626 1.3088382 1.877245 -0.50940025 -1.4612222 -1.2771189 -0.21883601 -2.2725875 3.5887628 4.000331 0.15533857 0.099869594 3.2214134 0.40994492 -3.328396 1.8242258 1.3991821 0.36753136 0.16248423 -0.39847744 5.486716 0.09892619 -1.0178446 -0.82460517 0.10585162 3.6195133 3.7219374 -3.5652156 0.91797614 1.9835302 -0.7182554 0.6605307 -0.4999942 1.0314175 -3.9387288 -0.5674528 1.3846835 0.032966662 2.9991877 1.3920665 1.9920006 -0.22528793 -3.63858 1.3870736 0.07760337 -3.3939328 0.26503038 -3.780337 2.6956885 1.5937616 -3.1722946 2.1746435 0.16499345 2.8087707 0.77709025 0.059545532 0.37462038 -1.0265845 3.9548292 2.638825 -1.2019407 -4.5155797 2.905181 0.2624351 -2.5905583 0.63884777 0.6291399 -0.4821475 -3.158039 1.332546 1.4986116 2.0740619 3.2032735 4.7636228 0.6506148 -1.0297701 -2.8064392 0.63100743 0.91510344 1.1446604 1.0127538 0.1830697 -3.4223711 -0.31434458 0.6728822 2.0932388 -0.5148079 -0.40281886 1.9555888 0.44302708 1.5158064 2.1195478 -0.38607937 -0.6676277 -0.17632154 -0.2907796 1.197087 0.19633679 -2.1499517 -0.974649 1.3342611 0.7487412 0.46588415 3.3418636 -1.676085 1.125717 -3.8400497 0.3411413 -0.7634555 0.55356 -2.6039214 2.3341515 -0.10307966 2.4094994 -2.407454 -1.4669573 2.4334986 -0.17495286 1.7370329 -0.8273986 -0.42751884 0.2533701 2.1076176 1.3201168 -0.6085076 -1.3157508 0.93399936 -1.8256688 -1.1284624 1.7871504 -2.9533844 1.0399746 2.6317208 1.4686308 -0.23960048 1.6588352 -1.2110984 0.03171061 1.9557155 -3.0863996 1.8262538 -0.334368 0.8759677 -2.3719978 1.2194233 -0.83019185 0.5682677 1.9731773 1.2764045 0.7127156 3.599046 -0.9237022 -1.3763714 0.36445 2.0437062 3.2011611 2.7876067 -0.68359226 0.40993422 -0.44636932 -1.658167 -1.422217 -2.5866122 0.5446344 -1.9692526 -0.5945141 2.508603 -0.39305508 0.34292597 0.32804856 1.9018548 -0.3623231 5.2894077 1.0271544 1.4875478 -2.4546163 -0.48673856 -3.3404741 -0.4340951 0.05065099 2.855371 1.3247751	2-amino-4-oxopentanoic acid zwitterion is zwitterionic form of 2-amino-4-oxopentanoic acid having an anionic carboxy group and a protonated amino group. It derives from a valerate. It is a tautomer of a 2-amino-4-oxopentanoic acid.
128	-0.83961016 3.0107071 -2.1131384 -0.062167242 -0.8180482 -1.5877609 -0.66437197 1.6971638 -0.070124745 1.4239067 -0.78972137 -3.0231931 -0.00013491511 1.3592311 -0.7265244 -1.2675012 1.0868975 0.8937124 -3.821906 0.963083 -1.6015699 -2.302752 -1.6409943 -2.649354 -1.6483362 2.106646 0.017811932 1.9204272 -1.3391639 -3.0218804 -1.017365 -0.8695141 1.7514961 3.6773734 2.047796 1.5650746 -1.180357 1.9386616 0.07405721 1.4463004 -0.6323668 0.68250865 0.20735157 -0.9229028 -3.5936713 -0.30588934 0.21350749 1.1789198 -0.5770407 1.1392882 1.4909014 -0.28158474 1.8122387 2.509154 0.6986222 0.04821692 0.28764936 -0.9578446 -0.9848026 -0.78480864 0.63742304 -1.3453563 0.86844265 2.665677 -1.6519164 -0.6337023 0.95996386 2.3631673 0.4465224 -0.19691335 0.5177089 3.0814095 -2.4215348 -1.3209623 0.49560082 -1.7655989 -1.847482 1.6358588 1.7916183 2.1093495 0.010833785 -2.7602806 0.965201 2.8822412 0.27207252 -0.3708793 0.7729487 1.0814464 2.4130745 -2.570453 -1.1171256 0.25020444 1.0302918 0.6213396 -1.4213142 1.2173753 0.2874645 -0.8525441 -0.8370428 -0.666606 -0.22070244 -1.3998761 -3.3005545 -1.2064459 1.7472216 -0.080998145 -0.0774111 -0.69100326 -0.20680073 3.6002934 -1.0550493 -0.9990209 -2.7884448 -1.6500547 1.6694832 -0.67004013 2.0612955 0.57757676 1.0588795 2.9169838 1.1026827 -0.44933274 -3.9262888 -1.2048112 2.1123016 -2.90857 4.890184 1.7310628 -0.06608048 2.6336224 3.0535543 -1.0732262 -2.8811648 1.2643614 4.9322658 0.3606369 1.8753648 0.84833777 4.736052 2.8756356 -0.68471897 -0.95240605 -0.0791349 3.6241264 3.3105876 -2.3134775 -2.1451383 2.8026268 -2.6425195 0.87646955 1.0115261 -0.27377233 -6.1422477 -0.20265982 -0.45880735 -0.794718 4.5087514 2.1960306 3.1956816 -3.1407018 -3.2705984 0.84381527 -3.5917342 -1.0037761 1.0774597 -2.600761 4.570312 2.323549 -1.9942086 -0.067886986 -0.40405485 0.16244653 2.6211302 -0.49587017 0.13411714 -1.0135566 2.1080241 2.356739 -0.23953813 0.16640982 0.8522203 -1.1314852 -2.1241894 -0.81712353 3.3002212 -0.72333896 -1.6555669 1.1823407 1.4121586 0.23178115 4.1283064 2.8892536 0.41777146 -1.2313946 -1.4616059 1.1916285 1.8456187 0.9892173 0.6683439 -0.63875747 -1.5482655 -2.3112547 1.3702247 3.4311318 -0.5007754 0.51680773 0.9947833 -0.8713992 1.8149999 1.6357156 1.0775819 2.8804214 2.1971478 -0.86887217 3.9885726 0.31688705 -1.4261729 -0.47479177 0.87894684 -0.6085952 0.77741754 -2.9603434 -2.4099262 1.5392395 -4.7831573 -1.3772354 0.16756502 -0.54451615 -0.8430723 -0.7134488 -0.38166496 1.321286 -0.24698567 -1.5991309 -0.19073243 0.71196616 2.815906 0.047106266 0.41288728 -1.1338507 0.5043617 -2.1094902 -2.4309208 0.8019209 -0.18111989 -2.685686 1.4592985 0.21697922 -0.79583555 -0.4833106 4.3397603 0.8366185 -1.714267 1.6340023 -0.5083023 1.2181196 3.4951823 -3.185305 -1.1387924 -2.2823186 -0.69777125 -2.8647184 -2.6147223 1.0456786 -2.0008411 0.039501846 0.6197208 -0.9059557 1.7944957 -0.47651145 -0.93164504 0.7322193 1.4378841 2.1800652 2.040666 -0.21309811 0.3387481 -0.51879853 -1.2462611 -2.0447292 -2.5967522 -1.2708119 0.32849723 0.1268266 2.2209785 -2.306443 -1.02864 -0.08735022 3.2244434 -0.30971652 2.080101 -1.5888236 3.5214734 -0.9080422 0.1733932 -2.8555193 1.912814 -0.41046098 1.4641039 2.096646	3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid is an imidazol-4-one having a 2-carboxyethyl substituent at the 5-position. It has a role as a mouse metabolite. It is an imidazolone and a monocarboxylic acid. It is a conjugate acid of a 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide and a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate(1-).
71464570	1.4344307 4.164594 1.501379 -8.41004 1.8974319 -8.536066 -2.7851892 5.3089232 -6.2267065 4.545882 7.060465 -9.274372 2.2312984 0.25616854 -1.0768082 -6.026133 -0.71455795 5.130761 -13.879387 1.6296985 -4.967831 -6.7617326 -0.36548036 -12.586769 -4.3490405 8.63662 1.1141846 13.009314 -5.848879 -9.780385 -1.1623019 -8.0484915 -1.3176475 6.634201 8.766642 8.352361 -4.705679 17.183537 -0.22174494 10.962896 -4.0427456 -8.036706 -2.1703286 -2.3569977 -14.212244 1.9589659 -0.18789996 2.011058 -1.8817413 5.304702 9.428312 3.0909631 8.934267 4.910227 7.472405 -7.3876915 1.951022 -0.8940524 -0.3012712 -4.9313803 0.055088818 -11.7591915 2.1059866 12.41527 2.381286 2.5849671 1.8281937 -0.4751011 6.1191297 -5.775379 1.6425259 2.3044941 -7.20801 5.834716 -2.6859536 0.87441665 -5.8371677 5.4344883 2.7353191 5.22055 -6.96057 -2.8350258 -1.0786605 8.0830145 3.2015224 -1.8116684 2.300611 4.9861937 11.443761 -5.213559 -0.5773641 5.9956236 7.822903 -0.27646598 -1.9506438 0.31171742 3.266669 -0.071183756 3.69211 5.553835 5.550406 2.4724543 -5.191824 -2.851268 -12.538712 4.247761 -0.9172713 -2.8413453 5.706961 11.155206 -7.1850195 3.4863205 -12.59922 -2.1756408 2.041487 3.743603 -0.9253051 5.6950803 5.4297485 9.771984 13.699416 1.0016794 -4.751785 -0.67377937 3.9431512 -21.092186 11.485688 16.342615 -1.130583 8.42643 12.609214 -8.304557 -5.631134 3.5061862 7.7697453 -1.3275175 3.9021268 1.874033 18.570843 1.2044879 -7.8216405 1.9402077 1.2310119 6.463509 14.127198 -18.08282 -3.4885345 11.48943 -9.709073 0.73502827 3.1396544 -1.3720796 -13.79213 2.6047146 -4.772602 5.2520857 6.1722665 11.348797 18.545118 -1.8776252 -13.501967 6.835229 -4.959309 -9.794788 8.017106 -2.8725824 6.2439423 12.712087 -4.7473493 9.0528755 5.8063354 10.486648 0.40085226 4.9788556 -1.0634699 0.017604768 18.614948 5.8222675 -12.573976 -13.647347 4.5964136 0.939262 -7.1326375 -1.9535686 8.855508 4.8637033 -8.790005 2.9106836 4.8042755 10.371839 8.857234 17.213297 -0.9365888 -3.1540332 -1.4433886 1.7989163 3.771012 8.961453 6.025007 0.9694644 -8.987261 -0.5528674 3.9390626 3.1595728 3.2896345 -6.3668785 2.915952 -0.34419 4.0632877 2.2898498 -4.7592196 0.87807655 3.958133 -9.545373 1.8159052 -1.8764838 -7.2298346 -2.4744642 11.559133 -3.1756723 -3.1044443 9.644836 -7.60956 5.718229 -19.804033 1.1729681 -6.0247216 2.4016476 -6.335356 6.87276 5.1297874 4.175333 -6.9512906 -7.637259 4.399053 1.7476505 13.773991 -1.3602431 -7.1881633 -0.7957748 -1.4224501 -0.8512823 2.284976 -3.0730565 3.3831453 1.2340283 0.28558224 -0.04535414 -5.1950417 7.498206 8.142103 2.5108755 -2.3124387 2.2622635 1.2715484 -2.5545473 10.057503 -6.583504 -6.397355 -6.214644 4.4950857 -9.0725155 -0.3224139 -5.1670227 6.7862616 2.4045928 2.4860828 -7.0134897 9.052844 -4.428225 -7.897296 -1.8466095 6.003019 7.308361 2.890308 11.709259 -3.25709 -4.12359 4.0031967 -7.988355 -7.4682245 0.8394901 -2.8163164 -2.0799236 8.367679 5.028368 3.9024343 -3.3985343 6.7228885 3.6808057 12.834287 3.6624885 7.009352 -2.9464133 4.0054026 -9.907963 3.1996036 3.0875335 6.95806 6.537324	O-[(9Z)-17-carboxyheptadec-9-enoyl]carnitine is an O-acylcarnitine having (9Z)-17-carboxyheptadec-9-enoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
54740353	-0.9211936 4.2113495 -4.999776 -15.579715 -8.057489 -6.941087 -7.521267 8.379368 -6.3732347 12.5152645 12.056332 -11.553245 10.598696 8.096904 8.93259 -10.89756 9.1796255 0.87582445 -22.260895 -8.814093 -0.045529082 -11.109197 -5.259276 -17.920824 -4.499665 -2.0875654 4.988425 27.582436 -9.1610565 -11.427254 -3.139652 -1.951969 6.570188 4.9073777 13.531088 10.073666 -0.717084 8.419399 1.4084413 0.89332145 7.9445944 -5.561781 -0.16537422 -14.559333 -11.085981 5.3468475 3.019744 1.7197341 -2.174856 10.945768 13.2177105 -5.991582 14.296406 16.399824 8.137247 -4.1144896 -8.488417 -6.914904 -2.3454049 -10.588383 7.0746307 -11.468032 0.07183279 15.810307 -7.621613 6.230745 5.780565 -4.4563656 11.13576 2.1648989 10.468625 5.705146 -17.413866 2.348212 -7.208124 -0.93127924 -12.161437 6.5057163 11.011213 -4.4321823 -8.804221 -1.9835321 -4.961527 6.6059494 4.184271 -0.6324964 0.28763133 -4.1696606 13.096239 -3.9043067 -2.5526211 4.1232033 14.482388 1.8388798 1.1027157 0.1547538 9.544827 -0.07852814 1.7083433 -2.5286973 4.5792737 -5.2635736 -14.935822 -7.9945374 -5.5377803 7.149141 -1.75253 -3.6857524 9.6684 5.481845 -5.476552 3.7311568 -18.091639 -3.3591313 -2.7352612 -8.202054 -5.285229 5.7598133 9.907039 22.504358 15.444173 1.457639 13.270048 5.111464 5.4357114 -24.591595 14.678099 15.967842 -4.2039695 13.305398 11.133578 -2.6764424 -18.56087 8.913894 17.915405 -0.3616029 -3.5672126 2.8284547 31.09894 17.404747 -13.421313 -0.593969 -3.8959432 12.477749 12.29306 -39.688408 -5.708419 4.187484 -23.824232 3.9391782 -6.23549 -2.8299825 -29.310848 11.470659 5.952136 -2.7102013 12.634422 18.146923 23.88833 -12.251302 -23.91841 5.672893 -2.8567464 -15.942837 8.561787 -4.0219045 5.3519497 17.677109 -12.354794 2.4370255 5.828347 15.605264 1.1541556 5.3661776 -8.48218 -5.259643 19.955523 15.400616 -10.604492 -8.849667 3.5823476 -1.1944163 -16.01834 -3.0538464 14.553338 3.8132498 -11.497812 3.352995 0.69269073 5.196832 3.032954 19.285568 7.0210905 -4.648118 -1.7638206 1.5608909 13.126622 0.24573794 3.5087495 6.041414 -1.5066211 -2.6540184 7.7532287 9.32758 -4.128747 -4.7617297 5.8234653 -8.098396 7.003488 1.7842826 -11.698045 10.045493 1.6309779 -15.660303 10.4919195 -4.9270644 3.6376657 -0.7289474 13.486646 -4.839165 1.0012473 13.525321 -15.195188 7.502842 -22.99674 10.46458 -2.7397099 3.237885 0.07070276 1.7937436 3.8607736 7.173698 -6.4757757 -10.956814 4.570753 2.3673177 4.091605 -8.548728 -6.0965457 -13.150763 -2.1498876 3.5803108 -2.37482 -5.164347 -3.742886 4.1358676 2.3596163 1.0613813 -7.3597245 14.708077 6.388774 1.2865717 2.2677238 2.5454724 0.45884672 -6.397998 10.638503 -11.3316345 -3.5978792 -8.261558 -2.6623363 -20.080545 -9.298283 2.3371363 -3.5910406 11.842695 6.786066 6.491564 7.425831 -2.720648 -6.4648223 -5.083254 7.629426 13.192944 3.7873733 9.765035 0.9852113 5.171524 7.1426907 -1.044151 -21.52166 14.23133 -11.308923 -1.0130618 12.806091 -4.923453 -0.6348321 -2.5099823 19.160429 13.140215 14.994527 6.958974 10.85897 3.222267 0.109035075 -11.556866 6.234397 6.51426 6.42823 5.608209	3,4-dihydroxy-5-all-trans-heptaprenylbenzoate is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 7 prenyl units; major species at pH 7.3. It is a conjugate base of a 3,4-dihydroxy-5-all-trans-heptaprenylbenzoic acid.
136041708	-1.2646322 38.023045 -6.0916567 14.767176 8.028032 -43.29817 -0.982414 20.898338 26.770172 10.941177 13.271256 -32.96935 -6.8901825 38.492287 4.1937127 -10.237921 5.5531917 0.052706197 -64.48736 28.537521 -30.001171 -24.68473 -37.624165 -12.220238 -28.477158 6.128425 -9.814806 12.330603 0.0075066388 -22.387592 1.9926219 -0.39975792 16.954338 29.690886 41.968193 7.413721 -0.124570176 16.395153 4.755223 -16.725914 -5.0145664 10.696125 -22.38372 -16.428356 -24.364748 0.466282 6.937765 11.854934 3.0352654 12.675698 29.900229 -15.306757 14.231515 24.188963 25.90713 -15.385782 -2.4444103 -11.172771 -23.086433 -13.686944 6.4253073 -0.9809382 13.703536 18.534044 -17.640486 0.8822685 7.5479307 24.23028 2.4968088 -3.168271 6.7930136 10.518854 -43.445473 -3.583548 1.1192851 -3.485149 -34.522675 31.404055 20.058653 17.692324 -3.5462368 -28.08603 3.8414183 21.735691 -6.2171206 2.011177 33.3721 14.261851 17.648949 -22.06142 -8.633721 -7.171934 11.751955 1.3702793 -21.397413 9.553206 26.702572 -9.901878 7.8883004 -3.7203104 11.720895 2.301585 -38.491966 0.9181737 23.75011 -6.3869505 24.405725 3.4116902 4.881957 31.622671 -22.343653 -7.1013412 -15.266212 -11.935843 41.088104 -5.11206 2.850159 -8.290416 31.884424 23.436064 33.368008 -7.581682 -62.039223 -9.831159 29.876692 -33.06673 59.135918 13.96009 -4.607675 42.478996 19.067871 -1.0530415 -41.33658 31.315565 68.54403 2.3142142 29.309929 0.19831166 40.41376 41.171234 2.0415783 -16.266493 11.109142 29.403145 50.88335 -5.697903 -14.214636 49.805218 -37.620026 3.9930987 29.704357 7.579324 -75.026085 -1.6002109 -10.660345 3.7000504 56.41223 25.808052 29.854294 -29.00875 -12.739476 -1.2773966 -56.525486 -6.9197345 19.581553 -27.109707 62.269962 24.528725 -19.787628 -11.810555 8.020162 4.1321664 30.392773 -24.758467 6.870164 -8.390362 35.950024 12.686913 21.564035 21.417633 -14.630514 -2.4119291 -4.225581 -17.49121 30.874144 -24.196302 -2.0397592 -3.6499238 16.116114 -22.731434 37.961967 18.949835 1.9646646 -3.9788823 -17.891539 21.317575 7.4888625 -13.983194 -10.923335 -3.7478254 -2.825098 -26.833412 26.284721 34.419548 17.772297 13.461371 5.0046306 -26.27796 17.371935 18.081932 11.978991 23.36327 5.403857 20.845495 13.512386 24.259418 9.764598 18.341686 6.0500507 -10.098184 -6.4686627 -56.820343 -12.056974 6.2182274 -33.797142 -32.559227 -10.45034 -23.895111 12.384658 -15.109306 -5.926825 22.227627 0.15033665 -0.44091177 -3.9218485 -0.47769228 33.832443 -6.4629126 0.3568656 -9.839953 11.837244 -26.068205 -13.999016 -7.2735567 12.45817 -11.778366 10.532111 -16.190243 1.8473524 -2.7486987 27.359005 14.309041 6.283039 18.51584 6.358719 28.40156 1.266208 -46.965927 -13.598111 -5.0860147 -12.176705 -15.606961 -18.838371 7.4805646 -5.684926 -6.5565586 13.075335 6.034084 11.877754 2.7467966 4.624904 18.813913 15.422026 -11.1503525 33.952744 12.041797 17.471718 -15.881216 5.0109463 -1.0469116 5.80343 -23.860914 -14.359165 3.9212506 24.21249 -29.979246 -10.412492 -9.027835 16.841448 -11.996511 4.877835 -18.881369 37.170013 -17.161558 5.6696963 -22.766548 -8.647974 3.1882443 2.3789854 10.897668	Mo(=O)-bis(molybdopterin guanine dinucleotide) is an Mo-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central Mo(=O) moiety. It is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor. It is a conjugate acid of a Mo(=O)-bis(molybdopterin guanine dinucleotide)(4-).
44263835	18.336855 35.893784 13.40945 -8.218288 2.5302234 -42.572136 -11.788219 14.0409355 20.321724 14.019591 32.80323 -12.806237 -8.1982565 5.905273 7.117936 -10.693955 -8.81114 -9.96176 -37.843056 22.975962 -25.292067 -29.056444 -18.15558 -12.744783 -33.41121 -3.036002 -2.6141627 15.122583 -6.037311 -12.139619 -8.473925 -12.432757 1.8406985 13.389612 22.629578 10.57878 -10.48057 33.654377 2.1823883 6.281482 -24.618387 -4.702186 -8.1875725 5.322621 -1.6374167 11.205547 13.921107 -4.1214476 -18.685041 12.651278 33.900806 -13.51533 16.785006 17.478191 27.632116 -6.5348253 3.631527 10.715096 -27.730892 1.3517073 18.52377 -8.789633 -2.853436 4.167983 3.2263796 8.7605295 23.12777 11.56804 8.638736 -9.544933 3.1796262 -15.594066 -2.7672932 18.34394 -5.740204 -20.656254 -20.676006 17.847082 24.197517 -4.8553896 -19.189968 -31.171886 -15.761006 0.21637905 14.007867 -20.871302 -2.014135 19.148462 13.376067 9.377275 -2.7822607 2.4984767 -1.2473792 6.332336 -17.468575 -2.4687319 32.03493 -21.45883 3.1351008 0.020234697 11.552939 12.071518 -15.095139 -3.918584 -10.58805 2.1097362 3.667351 -18.502213 20.128124 5.45078 -33.85462 8.523987 6.285502 8.638802 18.895311 -2.7420921 -38.11533 -6.673801 18.677988 10.024177 30.094412 2.7314918 -29.617006 -34.339268 21.297312 -32.800667 30.167234 20.663153 -16.340687 7.380985 -18.381872 -21.871567 -18.307981 29.782993 11.417868 17.52303 23.592648 -26.293806 28.124922 12.672021 11.49295 -5.869345 -2.6719728 14.517754 46.012226 -8.024534 -1.9144084 52.865124 -3.8239684 -2.8774803 13.18627 2.1393876 -5.561558 -17.747105 7.8834214 21.764843 26.655012 18.214502 17.389551 12.233065 -34.13784 3.345418 -27.3936 9.219669 10.990633 -12.961063 44.70705 21.928658 -39.127636 -15.3307085 30.305948 23.463102 16.26767 -21.914783 13.586542 2.8541672 49.98743 25.876839 -7.1104975 3.711708 -16.690891 7.7385573 -24.784763 -6.5851874 -7.2624702 10.447847 -8.357527 0.2762792 12.206968 -2.7054026 10.780775 25.529291 -1.0277529 5.2372355 -26.361622 7.101958 8.631445 -4.529638 -5.228048 3.4132082 -27.0838 -8.630353 19.134558 33.093513 13.187874 -6.9430513 5.195081 -2.6741369 4.44326 29.547482 -15.139377 -3.5183997 -18.641775 5.9989753 -7.4180784 -5.2780766 -0.24317905 -6.0776753 3.3277276 -3.8554454 -1.2517205 -4.0030665 -7.5428624 3.9330788 -4.1760883 -25.116528 21.532063 -13.365675 12.228727 -9.928189 -0.78308445 24.44893 10.948744 9.03822 8.386601 5.5749 3.4719534 5.318331 -12.077833 -2.20259 12.299321 -10.3979225 -6.1930723 1.8826616 18.384449 -2.332376 22.528797 -6.486679 -17.00448 7.443012 -3.703189 21.860418 17.82939 -7.3697686 -14.5447035 -1.5892305 6.719387 -36.515987 -2.1323898 -13.421922 8.539317 -8.854648 14.112652 -1.5012038 3.7181008 -16.337595 0.23641507 16.605242 21.793858 7.7293253 12.094722 9.088579 24.677925 14.721045 47.44429 6.4131727 21.040546 -18.549313 17.527788 7.0899596 -8.181882 -13.55804 -15.3953905 4.168505 27.365868 -14.641507 -4.508418 -11.615323 9.459762 3.4136555 34.54843 4.025572 24.339563 -17.893867 33.100986 -11.810084 -14.756124 -8.022532 16.56756 4.8762956	Nitrocellulose is a (1->4)-beta-D-glucan compound formed by nitrating cellulose through exposure to nitric acid or another powerful nitrating agent. It has a role as a tissue adhesive and an explosive. It derives from a (1->4)-beta-D-glucan.
6604492	3.0672548 7.825989 -2.8000798 -2.4175282 -4.9449434 -12.133178 -7.154419 4.568386 -2.3606095 8.423581 3.9363012 -6.4548388 0.091433525 9.120766 2.2694402 -0.036276005 11.978073 -0.7308185 -11.6727085 10.975649 -9.454818 -2.49661 -4.401684 -11.484129 -4.4877176 0.31860337 0.29310858 16.2664 -3.707149 -6.2110653 -2.4893863 0.1691525 4.74502 9.387838 5.4951677 4.094096 3.7804115 6.57332 -1.9822791 4.9778547 -9.644302 4.5365424 7.594242 -1.7211897 -5.039718 -3.6392603 8.390728 -4.286132 -3.1594234 4.6355 7.7672615 -1.7152721 6.1407113 2.3987827 1.2526627 3.8292325 -2.5481136 -0.62124527 -5.907897 -2.282715 2.8825412 -5.7963824 -1.1914678 9.991413 -3.5264888 1.7036693 -0.77684873 3.6554942 1.4319434 0.039217144 -0.6021116 8.620677 -5.457218 1.0716217 0.5891086 -5.730875 -8.216478 9.991743 8.482409 8.030707 -1.4599979 -5.352934 1.0806313 6.9555497 1.6085312 -8.648521 3.4585087 -1.0246594 14.815592 -5.665354 -0.1399243 -6.0735917 -2.4494393 4.668401 -3.2976298 3.8590808 -2.4002798 -2.524048 -6.567174 -1.9994302 1.1248938 -7.0240326 -9.68697 -3.3744445 5.564049 2.1866186 -6.7108846 -4.7474136 -2.4493206 9.174261 -4.103257 -3.317996 -1.7364935 -5.418677 8.805217 -8.202414 2.8492644 5.6772256 5.585119 7.5953093 1.7229071 1.5369809 -7.653821 -3.0592082 9.512231 -12.4023485 11.61135 8.854116 -3.561584 6.8200283 7.528978 2.2276769 -14.9906 6.6342993 12.577832 5.630325 2.7397757 -0.1080278 8.997716 7.686631 -7.478017 0.23901159 1.7341692 8.232636 12.6035 -10.167135 -7.6406612 8.2422495 -8.141312 5.870945 7.3338594 -8.4914255 -14.3357 1.818961 -1.4161494 1.2120526 9.405331 4.564055 8.380437 -6.8245096 -11.946794 -0.80105394 -11.26315 -4.5119696 -5.0448546 -7.022028 19.95769 8.0650835 -7.333237 -3.9429154 -1.2426237 0.27043208 9.369439 2.4964428 1.7996628 -4.6598687 7.636121 9.924999 -8.0673 1.7470926 9.390031 -0.6209199 -8.863612 0.9953042 7.9345565 -0.7291932 -6.893481 0.8293013 -1.9609575 3.4849174 13.649863 2.0306818 4.3207617 -4.0788093 -4.340286 3.8618572 8.083932 0.43582705 1.0819176 3.2527373 2.4407501 -7.7761474 5.9906683 7.654884 2.664169 2.8927586 3.7020967 -1.6804582 5.2377625 8.40308 2.7956564 5.491617 -0.9669802 0.20962141 8.363562 4.268962 -5.3454533 -3.6350913 1.115748 -3.0999157 5.092921 -8.905504 -8.267289 0.7459334 -10.987458 -5.5953436 0.18841204 2.8275502 -0.34915698 -0.5619983 5.8910255 7.056744 3.0998926 -0.57042074 -2.126963 4.516537 3.4245882 1.6922122 -4.544839 -3.6260934 -3.1145053 -8.291903 -7.0323195 2.9912248 -2.8209846 -5.288864 4.467208 1.0989509 -8.652652 -2.965484 7.0425205 9.651397 2.6794841 0.3455715 -4.704871 3.1889396 9.210472 -10.44923 -0.30966958 -3.5322413 -5.0593853 -2.2875953 -6.078096 -0.3391987 -11.182905 -5.8705187 -0.3713353 -2.2058775 5.286512 4.027745 -0.19812036 -1.306752 3.5515902 12.690539 15.122145 -5.0807133 -2.0734258 -1.5513192 -7.8307366 -6.203538 -13.469423 -8.028767 -5.7122936 2.7585363 3.309428 -11.293276 -0.24211493 -4.3026867 9.015475 1.5231142 6.223335 -4.1134605 15.138988 -4.5075483 -0.21280959 -13.717956 1.7415162 0.3154026 6.93196 8.68195	Deptropine citrate is a citrate salt that is the dihydrogen citrate salt of deptropamine. It has a role as a muscarinic antagonist, a H1-receptor antagonist and a parasympatholytic. It contains a deptropine.
25112054	2.3288307 10.755786 -6.3159704 -1.4947906 -3.4603915 -12.175842 -6.856328 2.08586 5.691647 3.0985377 8.427795 -7.7550564 -4.245225 19.3816 3.5772388 -2.6721127 12.353487 2.9755504 -22.824614 7.906996 -4.9708633 -14.800287 -8.2775135 -3.3703823 -4.9781656 -0.33019376 -2.8986273 15.06049 -1.2466539 -6.6215324 2.4151237 -1.6455253 5.6110773 9.276355 12.294163 3.1239476 -1.3260081 6.745783 -3.4438295 -5.36972 -5.4166436 4.936154 4.482244 -8.580802 -0.7916287 -7.077959 8.555086 -5.96895 0.9244832 8.721697 9.679406 -4.506545 7.631803 4.521574 2.615201 6.188228 -7.4266324 -1.9596447 -5.6692014 0.24117929 0.74741936 -1.9649734 -7.5577235 9.51406 -5.8862395 -2.0379262 5.1833773 13.142516 -2.661134 0.9308405 0.876485 1.8638985 -4.9579716 0.9939871 3.8415337 -6.3364296 -12.409144 15.943842 10.7233 14.0968275 -7.7858305 -6.488585 0.49763012 5.2814693 0.28258657 -5.3284473 3.0475914 -8.45872 13.600577 -9.300395 -1.6121283 -2.4561775 -4.6586175 1.163868 -5.510687 3.4888203 2.6362686 1.3886334 -3.567483 -3.1110373 1.9366465 -13.242847 -15.283095 -2.535914 14.400431 5.2294497 -2.3974793 -7.538971 -2.769596 3.356554 -7.6069613 -2.032697 1.8820039 -3.0407925 15.590094 -7.7988706 -0.62821347 -3.2467396 10.545143 10.105958 6.855776 2.4016716 -11.235656 -3.984249 15.601433 -17.66132 17.469559 5.4468956 -8.090637 8.274385 4.0222354 3.2084608 -16.60231 6.553348 23.414425 7.7390213 4.835492 1.1242009 6.614514 19.02964 -3.9575198 -4.3413453 -3.2320442 7.8875036 10.1883545 -4.016644 -9.85678 8.264441 -13.672099 -0.2704932 10.587051 -3.0483675 -21.140171 3.6792753 -2.7182686 -0.94455874 12.914068 3.4327822 1.56086 -12.161863 -9.561601 3.7605877 -9.272675 -3.8511999 3.5670066 -6.020004 21.807657 9.827749 -9.120094 -8.890748 -0.91477764 5.6283536 6.782413 -3.932384 -4.415474 -2.7310915 6.1432214 5.1572046 -1.5195665 8.875035 -1.4512428 0.37270787 -14.911833 -4.267339 3.2768533 -4.4769435 -8.443707 3.2340689 1.9858073 -1.3745656 6.6047645 3.8697927 2.1085181 -0.34255445 -5.6602244 -0.32623696 6.971618 -4.036117 0.81758714 3.0769057 3.2467637 -11.093709 4.4429345 12.26147 7.729139 4.6442833 -0.13295189 -5.8602858 6.2222543 2.6515014 1.8469185 5.9345703 -2.5571434 -4.565028 1.5554905 4.449103 4.2703624 1.725561 -1.7826742 -3.4765694 2.0364926 -11.901046 -3.8646562 1.1931083 -7.6066685 -7.6165214 0.5570712 -6.886444 3.7044415 -4.5716505 5.5402575 7.1495767 8.129868 -1.422149 -3.6506348 1.5363843 2.9518018 -1.0233438 -3.8893847 -10.27067 -4.4287767 -13.818274 -13.821671 0.6474299 2.7365692 -4.8586097 7.693986 -0.21093607 -3.7877696 -7.5843263 9.129562 8.743319 1.0725043 1.9150424 0.10558671 3.7023885 9.576532 -11.194357 -0.526583 -4.4382854 -7.5348077 -7.5532885 -8.382445 3.9569113 -8.564369 -3.8699923 4.672139 0.20620187 7.0216684 3.7115195 4.444928 -2.8920832 2.4003654 12.718093 17.149199 2.1692073 6.5844584 3.0508068 -1.0774256 -2.4340694 -18.36759 -11.590081 -6.076196 11.603338 7.007508 -11.700109 -7.138998 -3.7411406 17.152643 3.4521744 0.0040024817 -1.9534189 19.4342 -1.5900083 1.7026948 -14.866952 5.918485 -4.2723417 1.8033122 11.980988	Moromycin B is an angucycline that consists of tetrangomycin linked to a deoxy sugar moiety at position 9 via a C-glycosidic bond. It is isolated from Streptomyces sp.KY002 and exhibits cytotoxicity against human lung cancer and MCF-7 human breast cancer cells. It has a role as an antineoplastic agent and an antimicrobial agent. It is a C-glycosyl compound and an angucycline antibiotic. It derives from a tetrangomycin.
86289582	78.60824 196.42105 -21.053293 -2.847629 59.17853 -222.78955 -75.541214 142.86339 123.00212 87.78434 101.14579 -150.78075 -28.078354 199.55067 48.7629 -23.654211 69.19574 0.8000414 -307.69293 141.3463 -118.31331 -110.1174 -187.84978 -60.809643 -135.45305 1.054151 -44.789104 141.71149 -10.862596 -128.7911 24.698547 46.287567 41.831425 81.943596 184.68121 0.09894627 34.97215 109.56564 11.861823 -96.747734 -85.116646 77.008545 -16.48726 -52.59818 -120.99412 -15.260236 52.197598 0.95324796 21.885683 55.76373 139.52405 -74.7563 71.96698 82.40284 106.366615 -65.47973 -37.23269 -62.605515 -119.15064 -79.41842 32.412933 -42.39775 58.23894 117.75172 -83.15239 -15.491777 13.181037 50.43947 50.840107 16.819016 5.67667 28.861885 -152.31285 54.914974 -11.768839 30.090878 -164.17117 145.69698 65.62905 73.45519 -49.92381 -98.80276 49.939785 69.30617 -47.278873 -11.547065 144.44232 33.9204 124.67955 -133.39688 -40.62342 -45.44611 45.10019 -5.730573 -72.94936 4.809855 101.398674 -51.48557 17.300089 -35.681103 30.796606 9.135146 -153.89471 -13.875127 81.28834 -11.001861 71.196976 -58.95297 23.895777 160.00941 -115.95725 -19.967392 -40.065277 -35.559544 187.48296 -46.135742 0.6720353 0.6851375 165.0596 86.15664 146.54007 -27.48791 -268.59738 -10.303675 142.39117 -167.55109 264.2071 98.35536 -32.87101 146.76219 70.45975 42.373493 -184.95845 175.20343 275.51556 25.616484 112.757866 1.4534314 146.54947 185.18141 41.90004 -40.58624 31.475094 101.39963 234.05956 -69.90737 -61.32302 244.18866 -190.48335 32.629025 169.32953 14.560521 -253.97224 -24.96244 -54.990463 66.01411 196.54004 164.26923 147.39244 -101.66028 -93.37695 -43.849304 -253.61592 -41.580223 25.42391 -131.90273 319.92508 89.561775 -93.57754 -45.280678 67.41684 -9.563551 150.22679 -83.12981 32.4525 -40.5521 134.67168 23.292912 85.30504 83.281845 -24.65689 10.327636 -13.430613 -57.255318 140.05518 -36.68958 0.49787933 -61.122208 8.78445 -76.54291 161.26332 13.754777 1.2327877 -27.54831 -61.10761 79.71836 -35.05359 -84.65192 -50.391117 1.197609 -2.5187626 -93.785484 90.9593 118.6561 100.45513 65.694565 26.869308 -111.325195 96.00727 108.13803 57.07887 55.55617 -28.551945 120.674416 -20.714922 122.66287 47.18174 88.242424 24.880493 -65.09168 -36.4499 -243.1493 -69.76968 34.53688 -108.02952 -126.62346 -57.853157 -74.26495 63.28073 -76.317604 11.564136 100.31273 11.118292 11.37254 -43.59099 25.135012 142.41977 -13.601638 -19.455564 -62.954674 31.682255 -105.45593 -72.40339 -7.1748905 68.44514 -32.504723 26.668283 -76.57152 -16.199612 -44.628624 85.14745 81.720535 68.806885 -11.93752 9.112478 130.60536 -24.227945 -216.61815 -63.909164 -36.63526 -66.218735 -32.140114 -45.286644 44.54802 4.35601 -63.8973 17.086636 18.997086 -0.828884 18.865532 21.821617 80.898544 86.88722 -72.93668 218.07802 33.454605 60.2829 -120.3453 -15.1577015 34.973007 59.943333 -121.41091 -43.91127 18.359926 40.68279 -161.76442 -16.471663 -94.89487 38.3626 -72.20728 15.859521 -65.88186 162.45802 -61.8488 18.127234 -114.54996 -53.15737 36.45147 -11.414525 54.498	5'-AAAAATCCTTTTTGGATTAAA-3' is a single-stranded DNA oligonucleotide comprised of nine deoxyadenosine, eight thymidine, two deoxycytidine and two deoxyguanosine residues connected by 3'->5' phosphodiester linkages in the sequence A-A-A-A-A-T-C-C-T-T-T-T-T-G-G-A-T-T-A-A-A. Synthetic model oligodeoxyribonucleotide ligand.
49859577	-4.4004683 12.7581005 -10.072223 -7.9524307 5.560373 -18.971542 -16.457064 9.861297 -3.867966 5.996379 19.495428 -16.260326 -1.8232013 16.009798 12.62764 -10.725971 2.5680056 2.3125246 -25.825068 8.436919 -16.270693 -8.964311 1.2514967 -11.159931 0.16424301 -3.1695695 -0.11441619 13.568684 -9.96541 -10.263309 -6.308092 -0.93170315 4.747098 15.255032 -0.20245558 15.144735 0.5070806 8.331343 2.7340043 -5.556975 -3.631489 0.94116294 2.399573 -7.117335 -6.797247 -4.248967 22.252996 -13.043338 -6.7882733 12.861297 14.656609 5.5835223 14.174042 12.665284 -3.4899657 5.8780303 -11.904656 -5.2319565 -14.341949 -5.2319584 6.205592 3.5116975 -1.8450087 -2.4798656 -10.850087 3.4883437 4.8393583 9.307241 -4.7544193 9.564302 8.482308 -2.2058492 -6.673814 -1.1418259 -9.283886 -3.4797544 -12.985554 17.507927 24.04452 24.16731 5.40994 -12.123777 -0.62341464 4.460836 -5.293039 -1.7288513 -7.1418056 0.39723805 17.222008 -4.285067 -4.3354745 -13.947981 -9.29746 4.6752462 1.1312358 7.1409516 11.286474 -4.749517 -13.727052 9.203724 -10.72205 -7.5912514 -18.097334 0.7103732 7.923071 -2.3053699 -2.3667915 -10.5921755 5.2244573 5.436303 -24.346024 -5.9373417 -5.2060194 -9.999904 15.623389 -3.9706845 8.781482 4.3206882 -0.5900336 23.377066 14.6978035 -9.121545 -17.117529 -12.03788 22.735348 -8.170436 21.902872 5.0158267 -2.2311924 8.560391 12.671659 -2.9058034 -14.444589 6.890473 15.663171 5.498209 1.6093704 -16.012135 5.5552526 16.212719 -9.086591 -7.7278185 -2.82147 6.349475 21.824432 -7.3083987 -12.45848 9.527865 -14.872267 -1.8844908 24.914593 -14.400742 -20.384296 -1.0263802 -3.462366 -2.5980794 11.089506 -3.3131657 -3.0688043 -12.384197 2.771314 -2.0913706 -18.523329 1.2096655 14.413301 -12.075214 19.539091 6.4308352 -9.058623 -10.721401 3.377866 -5.557794 17.369389 -7.3118896 7.385406 -4.854123 12.799992 2.9026167 -6.2775135 2.5633116 12.036379 6.4179416 -7.7615504 -4.9440026 7.3876467 4.726015 -12.484724 12.810057 1.0516735 -2.1612122 18.882809 1.5143433 2.0925558 0.35872477 -14.592568 -10.792961 6.647095 -4.576486 -2.99678 -6.814889 0.95912886 -30.850348 10.666471 11.78045 1.8854927 10.736541 -2.0704043 -4.0496573 18.97524 9.65556 -10.483387 23.599913 4.3831077 13.130183 12.331407 3.8843222 0.054409668 5.652105 -9.711155 -4.5005813 2.6048446 -24.827019 -18.38094 -3.0428455 -10.80372 -5.5707436 19.593908 -11.86816 12.364029 -8.370346 0.9203203 26.223824 5.2884474 -6.002927 -4.487357 2.6922 1.0381589 0.013683148 5.11594 -1.5058485 3.2063515 -17.440247 -10.775267 0.72183496 -4.9150357 -2.6865044 17.962332 -3.19953 -7.3640094 3.028408 2.9712176 15.263491 17.106066 -1.01932 -17.066149 -1.7915365 9.242396 -7.760506 6.631432 -15.753496 2.1551173 -10.664442 -7.4397964 13.732884 -12.441671 -2.9174976 -2.8175871 10.686408 1.9313248 13.889546 7.263096 -2.8273606 6.354172 25.382895 28.757298 -12.086815 11.874104 7.374319 7.865698 -3.4664562 -20.314976 -18.309301 -9.169594 19.928862 19.163586 -11.285614 13.8175335 -4.3026333 14.762223 -5.642364 10.246465 -2.7337348 15.913728 -7.5328074 3.8838549 -9.672059 2.8138628 8.663332 4.5032344 8.085142	Reactive Blue 5(3-) is the organosulfonate oxoanion that is the trianion of Reactive Blue 5, formed by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is a conjugate base of a Reactive Blue 5.
3456	0.28410456 10.96031 -1.5149816 -6.466657 2.947343 -6.315641 -14.350195 6.276345 -11.588949 4.768596 6.9067645 -7.5894985 -1.8101957 9.743048 2.3775315 -3.4342177 3.6329837 3.5313535 -7.3306127 5.5138435 -7.813738 3.6093328 -5.411713 -12.341305 1.0823328 -0.2383211 -1.4804379 12.328657 -5.2544475 -6.3776355 -2.7147512 -2.036759 0.1928621 2.485953 -0.4715 3.8303866 5.8092318 5.616661 -4.813252 -1.4378973 -8.105329 -1.0124761 7.820249 -2.2425876 -7.5553546 -2.599479 9.733937 -7.0924864 -1.8359615 1.2558094 9.16423 1.3712653 2.6330087 -1.4355584 -8.404372 -3.307363 -3.2284386 -6.785399 -7.583708 -0.16937304 0.16409108 -2.0803545 -0.505268 7.4527674 1.356344 5.369414 -5.708008 -4.8164935 -0.25367555 3.8472087 -1.8471859 4.9222336 -2.9339452 2.3285604 -2.5967793 -0.40725848 -0.29245055 12.93372 5.9366517 10.286581 -0.30083886 -5.420893 3.6441784 1.2897398 -3.3178825 -6.065624 6.472489 -2.4573803 15.200243 -2.5776775 -1.1631944 -9.01977 -1.1518383 0.86097383 -2.7323086 3.8173661 -6.827676 -1.0495731 -9.311491 3.043815 -3.158945 -3.2775357 -7.2557654 -5.1593914 1.6029787 4.45064 1.3325672 -6.5374856 1.2022705 3.8939676 -2.3896978 -7.2188444 -8.948467 -2.4737637 11.445144 -7.0688057 3.8006213 2.9610853 0.89765286 8.378846 -0.032673635 0.200984 -9.249266 1.8256948 10.55839 -12.706203 6.6183605 10.840545 4.3586245 1.3177416 9.741749 -1.6610608 -12.980835 6.4834347 7.7058477 3.2426398 -4.256631 -6.181824 0.7516847 2.62898 -5.774858 2.6333768 3.6343474 5.4507565 14.768934 -8.023721 -2.6186068 5.694188 -8.806195 4.58489 13.515094 -9.232114 -11.606317 1.52317 -3.516868 1.4136149 2.5375228 1.9086995 5.165279 -9.473275 -2.7785175 -2.7354097 -10.404419 -5.9785295 3.5237212 -4.1930017 16.326853 4.8542976 -2.259287 -2.4257205 -1.082058 -3.5351624 8.398331 -1.6063132 4.4736238 -5.7228594 6.266496 -0.7486938 -14.836807 -4.500583 12.620738 1.4810845 -7.2267947 -0.57335395 7.1228213 3.938856 -6.435978 5.3167305 -3.679486 2.3035617 11.52276 -2.4599504 -0.52760524 -4.724303 -9.049554 -3.2952566 2.0508716 2.2756019 0.10044271 1.5420125 1.8999331 -11.995555 1.965172 3.223819 4.986416 1.7917894 3.0454018 -3.8483834 5.6942215 5.7294865 0.03824924 5.6564107 1.8297572 1.1927668 6.0647883 -0.80547935 -4.309495 0.6295313 -1.8601365 -3.0845103 6.523891 -11.442547 -8.1094475 -7.924431 -13.800519 0.261679 5.9943523 -3.2109413 -0.57791215 -0.9275052 1.437699 8.476831 3.7892423 -1.7188556 -1.396828 0.29804492 -2.2046518 1.5937594 0.9487189 -1.2793639 0.6195426 -9.181586 -6.7004385 -1.1164886 -2.2948122 -3.9732313 3.6693888 0.056605812 -9.212468 5.2549214 6.468071 9.583928 9.259168 -2.9542472 -6.793583 1.0812523 6.354904 -7.960458 -0.8555232 -10.196805 -2.6196644 -1.9805192 -7.6155596 4.3112326 -4.917695 -3.1669686 -6.2463207 -0.57452524 2.9848256 7.2324653 -0.23976757 -3.537733 0.2813337 9.254514 17.213844 -5.1598053 -0.8360142 2.6648726 -4.845796 -2.413504 -11.387019 -11.0171 -9.58261 6.1561685 5.9961004 -2.0074215 7.621461 -2.2806618 5.666654 -1.3463728 1.7449647 1.9205806 10.704183 -4.5944185 4.554866 -7.7605577 1.4844593 0.33433175 -0.25449666 6.369047	1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine is an N-alkylpiperazine that consists of piperazine bearing 2-(benzhydryloxy)ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It is a N-alkylpiperazine, an ether and a tertiary amino compound. It is a conjugate base of a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+).
62373091	1.5614969 2.2489705 0.37374762 -2.6072829 -1.1559826 -3.0768363 -3.1307921 -0.0933761 -0.49083114 1.458558 2.3179119 -2.601561 -1.2764907 2.6457555 -0.84580684 0.017806148 3.736054 -0.19585143 -2.881033 3.828704 -1.5547943 0.2939437 -3.10978 -3.5199842 -2.167551 -1.3778577 0.5040528 4.463175 -1.3933095 -1.0237674 1.3243669 0.07199624 -0.39383847 3.2204323 2.8532658 0.3703115 -0.6811912 2.725654 0.3992232 -0.33803383 -2.1296294 1.064869 1.3550651 0.48939437 -0.3214952 -1.1455327 0.69312817 -0.9008312 0.32975072 2.3044994 1.9091002 -1.0325015 0.8937088 0.039520845 -0.25882834 0.5344293 0.20762096 0.35579002 -1.9716347 -1.4929022 0.50655884 -1.6594857 -0.64100826 3.53761 -1.1338465 -0.43884948 -0.050693013 0.016019724 1.1126916 0.4839657 -0.94010234 1.6803089 -1.0094754 0.25323072 -0.08786655 -1.7824838 -1.8222332 4.452299 1.5429709 2.1707428 -2.6193004 -2.661807 -1.2213066 3.039338 2.7808983 -2.8691564 1.1353523 -0.3100077 5.415061 -2.5292356 -0.4231906 0.1359013 -0.43778288 1.5053594 -1.542382 1.7384624 -1.4380426 -0.51939416 -0.5582595 0.34680405 1.394563 -2.2352855 -3.5162318 -1.1849061 1.0285351 1.5548961 -0.8368376 -2.3221014 -2.0025873 4.2449613 -0.85731554 -0.26676214 -0.30807918 -0.03934793 4.349217 -3.236883 -0.7997317 1.5152521 1.9827976 1.538194 1.049099 0.41100085 -2.0069468 0.5909083 2.148047 -4.28049 4.6183815 2.1951942 -0.2985076 2.8952417 1.6310226 -0.120297335 -5.2773013 4.9122415 3.762325 1.1332252 2.364369 2.0310392 4.1036544 2.666965 -2.1570008 -0.2689936 0.4647666 1.2115383 3.309891 -2.2209048 -3.085182 5.2144194 -2.239924 1.8816277 0.5685478 0.75246036 -1.2230883 0.69063514 0.033850886 0.36658496 2.5296974 2.5379395 4.513669 -1.573875 -5.5840087 -1.2197701 -3.8196056 -1.5442214 -1.1063949 -3.2695544 6.921245 2.655661 -3.0571897 0.08014904 -0.043830767 1.1735079 2.4317517 -0.5022522 0.031147271 -0.68456876 1.2004938 3.852637 -1.9015874 -0.25627053 1.0287645 0.9775258 -1.4209876 1.2531227 1.8540266 -1.077631 0.12994678 0.083863266 -0.015725698 1.91037 2.9631393 0.44938666 1.7631588 -1.4545176 -1.1867013 1.3470342 1.5272157 -0.39535108 1.1173987 1.7668371 1.1777434 0.6683074 1.0555335 2.6311667 1.1020099 1.4360614 1.2249057 0.9115349 -0.14533538 3.709948 0.5350646 -1.0801396 -0.62258345 -0.8486981 1.564508 1.22145 -0.5789229 -1.8120329 -0.5988261 0.83773655 2.6666389 -1.1803031 -1.5243351 -0.37209362 -2.3348274 -1.319016 -0.6745582 -0.07558307 -1.3486353 1.0711733 -0.2525297 0.0675063 -0.22578508 -0.60472363 0.6597817 1.8114479 0.865318 0.95568085 -1.5692301 -0.81920725 -0.0060652792 -1.7025174 -1.9635216 -0.4475751 -1.7205718 -0.91815186 0.49593124 1.3498479 -2.2869387 -0.33474964 2.9860775 1.0309412 1.6767323 -0.51186305 -0.40139443 1.7815216 1.4178203 -3.5354695 -0.5127556 -1.7075387 -2.2774906 -1.4979234 -1.3886852 0.1282181 -1.5414681 -1.3170688 -0.6841198 0.29500487 2.1619334 0.44811976 -0.9802505 -0.82885903 0.40420693 1.6546875 4.3656025 -0.6826506 -1.8101479 -2.5382154 -1.8896775 -0.8489797 -4.355228 -0.5376677 -2.5336528 0.0019230843 1.2901747 -2.1009436 -0.15104961 -0.8196667 2.3893101 -0.541961 1.9688523 -1.461764 5.276269 -1.7457972 0.7487156 -4.6765304 -0.082547136 -0.89435804 0.68302596 3.5664594	Methyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate is a carbamate ester that is the methyl ester of 3-(hydroxymethyl)pyrrolidine-1-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol and a carbamate ester.
440284	1.7631452 7.2649994 0.6787459 -3.2428808 -0.3568126 -9.165639 -3.8876634 4.492597 -0.18798923 3.5435991 7.6397867 -7.331985 1.0901122 2.1238196 2.2556968 -1.3528593 0.16131917 0.19857994 -6.9763947 3.918417 -6.1149254 -8.33234 -0.8836611 -6.547307 -3.1353264 0.78664196 0.9878727 5.1859407 -3.1927552 -4.540512 -4.2291603 -3.7756314 2.9496143 3.2038107 0.18695226 6.46589 -0.56890917 6.0311933 1.5757194 5.902711 -4.0634403 -2.1839573 0.042668946 -1.8164108 -1.0016396 2.5858657 6.0136814 -2.9088004 -3.6497684 1.8305006 7.360833 -0.44244382 2.8772762 5.9592147 2.6411066 -0.31690612 -0.13414355 -1.6483631 -4.0052314 0.14349754 1.1545398 -2.0084093 -0.12934852 -0.44384134 -0.417651 2.711221 4.187856 3.4652505 0.4819405 2.0855463 3.0780277 -2.4114475 -0.7516672 1.5011936 -2.8140345 -5.611172 -2.6015828 3.03131 8.744884 1.6189361 -1.3009253 -8.379175 -2.4151413 0.62519217 3.4886284 -4.163887 -2.2464464 2.436937 3.0633583 1.557452 -0.57256645 -0.51399463 -0.5103408 2.217478 -1.8187014 2.0259686 4.996882 -4.176244 -4.331658 -0.27140528 0.4765604 -1.0298796 -4.8194084 -2.828906 -2.6444335 -1.573813 -0.49184135 -4.2082243 4.682185 0.6333362 -6.425446 -1.0251627 -2.393444 0.61036575 2.1573427 -1.9682424 -2.838509 -0.4316487 1.8770422 5.6635704 4.712423 -0.8220114 -5.726089 -7.775769 5.531842 -2.9784894 5.8988776 6.2176285 -2.5337453 1.553963 -0.23020679 -3.7973268 -6.7684402 3.0476189 3.383434 3.891262 1.3408705 -6.9209166 8.560889 2.573883 1.494917 -1.3295704 -2.3691962 5.6543493 9.092507 -5.1378484 -1.03199 6.869033 -1.9651256 0.7961995 4.4040956 -2.6044903 -7.1139154 -3.2146585 0.8774371 2.607924 7.0655427 2.0056765 0.61603355 -0.21351485 -6.307886 1.5640546 -3.945533 -1.4783653 2.9770684 -4.896951 8.844788 4.9217033 -6.64194 -5.0039496 2.4731126 3.2376826 6.1965127 -4.478133 4.3302426 -0.8089586 10.331572 5.0511355 -4.050064 0.45928434 3.6580672 -1.6971632 -7.4762893 -2.002328 1.4560058 1.6054304 -6.7520056 4.1032324 0.6524796 0.21963367 6.0510626 4.6851807 0.41351157 -2.38539 -9.2361355 0.2297466 3.3134577 -0.38156724 -1.381668 -2.433922 -6.458394 -5.723054 3.7626367 3.984937 -1.3693625 -2.1125696 2.9299638 -1.2182674 4.5365825 6.008365 -2.4684029 5.195315 0.109739766 2.2189136 4.072734 -3.062999 -3.1865606 -0.7444648 0.7042238 -1.515848 1.1458497 -1.3673235 -5.3151417 -0.5066652 -4.031182 -1.4919715 9.960462 -4.0017276 0.7280385 -5.1278076 1.8162197 8.059332 0.16205288 -0.4153409 0.8790231 1.3597442 -2.620041 1.0779591 1.5048599 0.48062846 3.1493812 -4.3250375 -4.1018634 1.4755313 2.612601 -3.633023 4.9189653 1.0641937 -4.8402433 2.6200469 1.8185525 6.9250593 4.4390163 -1.6264493 -6.863488 -3.7049265 5.432988 -5.7460947 1.9740907 -7.5259314 2.9123333 -6.2171044 0.08278856 1.8998836 -4.97688 -0.41778746 1.1927478 2.23563 3.6791167 2.263785 1.7707381 2.2336032 5.528943 9.978869 9.838848 -3.425761 4.765636 0.42198586 0.9331846 -1.3658667 -7.680566 -3.110176 -3.6852808 1.5863883 5.605747 -3.5186875 2.607674 0.111940406 2.7055433 -0.55305177 8.878301 1.3520225 3.3178945 -4.205331 4.948523 -1.8133271 1.113431 -1.2517984 4.8070116 2.5970478	3,5-dinitro-4-hydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dinitro-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid, a member of phenols and a C-nitro compound. It derives from a pyruvic acid and a 2,6-dinitrophenol.
6419726	1.0490872 0.31574595 1.4941707 -2.3452125 -5.0341253 -4.0247326 0.84973544 1.4270974 -0.35778993 3.2397745 1.6390672 -1.7790232 0.42779472 -0.6352113 -1.3248795 -1.9570832 1.7014928 -1.5182813 -3.4465356 1.529895 -5.1682777 -3.290988 -1.2898651 -4.579505 -3.1331239 0.64242995 1.8268241 5.085924 -1.6949811 -3.099882 -1.8900983 -2.9118674 0.48694658 3.8659217 2.7289379 2.2431989 1.2555851 2.492685 -0.79447937 5.762238 -1.9546044 -0.84545124 0.35490808 -1.1333826 -2.5438344 0.7521695 2.388712 -0.8583054 -1.3104477 0.7949908 4.1989913 0.43460783 2.7048788 2.4448605 2.9329753 2.283495 2.5870302 -0.6896552 -1.0118811 -1.4747424 1.4881272 -3.7649364 1.1446693 2.9159155 -0.6749445 0.41257623 2.8186293 0.91570944 1.4826981 -1.0280472 1.0030733 3.0740263 -5.0571604 -0.8731721 -2.5517592 -1.0141132 -2.052425 -0.06960582 0.9159816 1.3946308 -1.1016214 -1.8304302 -0.83537024 0.8040338 1.8299031 -2.0524828 -0.09959235 3.9636946 1.3989705 0.8148543 -2.1413012 0.25134104 -0.5841767 1.4837363 -1.9651538 2.5563486 1.3979266 0.8542513 -0.97956645 0.39292067 2.4065115 -0.62997466 -0.6600684 -1.2064098 -2.79393 -0.89444375 -1.9645365 0.700928 0.74843615 2.7036395 -1.4085612 -1.6708493 -3.4152994 -0.86583066 0.72780854 0.5400048 0.7821109 0.39072922 1.2037792 1.0689942 2.5077546 -1.1333581 -1.3867655 -1.3670814 -1.2531186 -2.4781277 3.3055308 3.7420313 -0.2524754 2.090885 3.038396 -1.6220145 -4.4013786 1.1894426 1.6742541 1.607758 0.8874814 0.8643153 6.2243953 -0.39816037 -2.5392466 -0.5233092 -0.84679556 3.1837626 3.6064644 -6.014 -0.8920389 2.396008 -0.520904 0.7936084 -0.54334605 -2.1904309 -4.358181 0.9572787 0.37197945 0.30813557 1.6547816 1.7946742 2.6790402 0.24954018 -3.548111 1.5384722 -1.1943574 -3.488949 -1.4532416 -2.993938 4.2390823 3.3010995 -2.6567857 0.70829207 0.37502748 3.3145232 1.178667 1.8770881 0.6924632 -2.5113666 3.5694492 4.3484426 -1.192402 -2.9528322 3.696073 -0.8585717 -1.8361526 1.4697963 0.68108934 -0.63012695 -2.7921295 3.208382 0.58064437 2.7873545 3.8408194 3.7685242 1.238759 -0.7443154 -0.70647883 1.632105 2.4113398 0.5280715 0.22908208 -0.44964552 -3.497403 -0.28619075 2.2122316 4.073104 -2.0196874 -0.88052976 2.1404846 0.38372144 2.08363 1.6887825 0.8271696 -0.7617155 -0.7517682 0.30738395 1.5822058 0.5394113 -3.4056592 -0.4551475 2.400626 1.7299669 0.6684891 -0.6155078 -2.606669 1.8558911 -5.1333547 -1.7336166 0.49919695 2.253143 -1.5581305 0.018541649 2.1477315 3.271187 -2.0036392 -0.9976075 2.0406241 0.33312538 2.8552003 -1.421814 -0.7236898 -0.39392903 1.712587 1.4300634 -0.48208237 -0.85563636 2.2001085 -0.6575757 -0.11869688 1.5706022 -2.3983438 -1.0357962 3.8016708 2.4978158 0.2597993 1.9995455 -1.9493335 0.15335813 1.9953125 -1.4155061 0.25628757 0.2481988 1.2733443 -0.5286882 0.004621893 -0.5806532 -0.054343656 1.2431905 0.79504925 -0.5516293 2.5928087 -1.1707002 -0.3912542 0.096791625 3.4676783 4.039633 3.9469426 -0.95639545 0.9166235 -0.05283226 -3.0574555 -1.3864899 -3.963921 0.3690917 -3.6441455 -1.145557 2.8462508 -1.5636442 -0.2550409 -1.3882649 1.5954002 0.6708128 6.8799725 0.68697244 3.933342 -4.0479364 -1.6862614 -5.0660977 -1.6561075 2.5441146 4.5135393 1.1255988	2-isopropylmalate(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-isopropylmalic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a 2-isopropylmalate and a dicarboxylic acid dianion. It derives from a succinate(2-). It is a conjugate base of a 2-isopropylmalic acid.
56677062	6.374479 4.7369843 -2.3119304 -3.5389233 -8.129603 -4.4313087 -6.5259237 -1.0420732 3.8604739 9.892788 11.419555 -10.02493 -3.002255 14.028109 3.2279391 0.16157061 15.317523 -3.5191028 -11.994775 6.338047 -5.9923615 -15.158304 -11.657237 1.1995546 -10.383147 2.2625985 -1.0130119 18.965256 -0.8869099 -10.3558655 4.208452 -0.31880683 -3.1902943 9.031672 14.097484 0.3037564 -1.7470421 6.384864 -8.625333 0.32185605 -7.8791018 6.1226625 17.867315 -4.6374006 -3.963745 -3.6023762 3.0583484 -1.4553975 -3.490861 5.4982686 8.64226 -8.129016 5.7981477 0.35428825 1.4288882 12.748414 0.6836588 9.837819 -1.6785948 -1.0532904 9.701425 -9.510661 -4.180454 18.11717 -6.84146 -5.4520416 6.0734262 7.0248094 2.3709362 -4.601222 -8.582437 1.951552 -10.531048 -2.810281 6.9931674 -4.830513 -1.029885 13.139296 5.5740056 8.652117 -4.5325184 -1.5444257 -1.4141273 11.332442 3.341219 -8.331608 3.5413585 -6.6617985 15.086171 -5.638927 4.34468 -1.9333708 -6.1412506 2.9026542 -3.649058 9.134637 -0.93750393 4.7021317 -8.921038 -3.926675 0.66261744 -14.026799 -7.8759227 1.6212102 8.26393 6.34608 -8.854198 -11.754085 -6.383165 10.851798 -10.361737 4.271221 3.06679 -1.4347339 10.823982 -5.6346197 -0.23734242 -2.2039852 7.3997145 10.818386 3.1784782 5.4425287 -4.37019 -2.0665245 11.377447 -14.6668625 11.751443 5.64068 -4.0402627 9.643457 2.813507 1.6521602 -13.735391 2.1198037 11.702328 5.3646736 4.4270926 4.7082863 12.720988 10.485856 -6.8813543 -0.5536819 -0.46482813 5.9865656 0.8806811 -9.874682 -9.078555 5.2985935 -5.0318904 -1.9571643 -7.1713557 -3.4168494 -9.779364 4.144449 7.0581484 -2.4673593 5.889259 5.101733 8.239931 -6.492008 -5.4231567 1.9274852 -7.263872 -5.5534205 -14.327399 -1.0410001 12.2729435 3.5689502 -8.384877 -6.1582427 0.80000484 8.146689 0.43127272 0.60473204 -4.9080205 -4.7382627 -1.4509902 9.560097 -3.8050165 1.085677 -5.305278 4.9486313 -10.596449 0.3822389 7.520398 1.194404 -7.772148 4.5213103 2.558477 2.6378078 10.34613 6.8312526 5.5979004 -7.932035 5.725999 0.30783045 10.214181 -1.2191693 2.8113606 3.912608 3.2070613 2.8416622 6.502514 12.620537 4.068345 6.0215874 8.748401 -1.7012028 3.8764353 7.073804 2.2041135 -2.9988813 -8.7931795 -8.836278 3.9947958 2.682084 1.5105002 -2.9765437 -0.401707 4.2889285 7.1128078 -7.37635 -6.8256006 -0.73875725 -0.7907162 -10.556106 -3.5242565 3.373375 0.32831705 8.396042 -1.0816385 1.4868002 4.1336813 -4.856519 3.886425 4.0289574 3.7561078 0.14362594 -3.5509772 -13.782868 -6.3766747 0.81055295 -6.8218303 2.9559615 -7.0310016 -3.2727659 -1.0174289 8.344531 -5.544467 -8.058794 3.9584575 2.241069 -3.2732065 2.1975584 -1.3494833 10.172416 6.9875307 -4.3675203 3.9686408 1.0882349 -10.345053 1.7105949 -7.6711493 1.2573798 -5.8233237 -6.699658 3.619389 -1.6285448 6.6773734 -3.6250498 2.336042 -3.3626795 -5.623995 13.690706 9.736208 -2.8552296 -1.1982943 4.3126335 -4.685389 -7.9896455 -15.485476 -3.720179 -0.8409278 3.5111952 0.42447478 -8.012718 -15.501652 1.1618234 12.837123 5.590826 8.057225 -2.7698262 18.189238 2.4308705 -7.275158 -16.944897 0.9143043 -4.9994473 2.663291 9.187992	Dysolenticin D is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, a cyclic hemiketal and a tirucallane triterpenoid.
86289324	3.7277255 6.622342 2.9437807 -10.436202 2.33141 -6.643218 -5.1049953 7.077869 -6.831651 4.267935 9.265958 -10.231972 1.9588805 -5.066916 -3.1372924 -5.7902184 -2.1467774 7.79554 -13.256107 -1.8195136 -7.091894 -4.2893124 1.33472 -17.629608 -3.6705549 8.324448 -0.000957042 12.770698 -8.454232 -7.9159365 2.0562353 -7.1150517 -2.9662008 7.8898597 9.315816 7.3748384 -7.151573 20.104012 -2.0710769 8.725035 -4.248737 -10.414619 -1.4607499 -5.941167 -13.727607 -1.4363569 -3.4148247 4.961991 -0.42867428 10.2123575 11.079677 4.722112 7.395701 7.3987556 7.16399 -10.226848 2.7503011 -2.8884757 -0.4646969 -4.435647 -3.3474004 -14.744528 2.0984342 18.195616 7.6955414 1.8440373 0.5028673 -3.8919375 6.7468276 -0.91569734 -0.6809908 -1.5277287 -7.50404 8.976325 -3.8632052 0.8691821 -3.4520562 9.186073 2.258785 3.026273 -10.248907 -2.62948 -0.072980486 9.414797 3.5432227 -0.9307175 5.5810227 5.7303615 19.140232 -8.778226 3.217782 8.475775 7.1498365 -1.0544949 0.16445626 -1.5271932 4.5582237 -1.4181817 9.374589 9.866095 8.420841 5.8076396 -6.6342206 -1.5659344 -13.752983 6.702149 3.1687198 -0.36537158 3.3691552 14.522149 -6.409312 6.649208 -12.57541 -1.85181 2.8274934 -0.15888998 -2.8714776 5.681526 8.496292 12.495151 15.528417 4.535521 -9.232094 -2.1218147 5.7226896 -22.321243 12.202621 16.009527 3.5199218 10.400404 16.62686 -9.677008 -7.2208824 8.753246 10.918818 -1.7294693 5.2891383 5.685805 19.845642 1.2874469 -10.507407 0.8892121 -1.3508701 5.891083 16.379637 -22.90277 -6.6899295 16.203157 -11.669646 2.3531735 4.5610523 1.6509638 -9.088357 3.973492 -7.2497983 5.494559 9.185833 15.835026 22.050543 -2.148629 -15.640269 2.1884189 -8.785851 -11.5279255 10.716896 0.8767594 10.028451 13.593784 -9.338258 11.566915 8.643706 13.709425 -2.3845196 1.9570799 -4.253505 -2.031529 20.527847 8.521373 -17.861261 -19.165777 1.9219048 2.156784 -7.7506714 2.387019 9.102945 6.7805495 -3.338861 2.7966406 7.0713363 11.784733 3.2090042 18.895088 -2.9442096 -0.39109313 -0.2051373 -0.061029434 2.290664 10.253763 6.7289844 3.1482782 -11.541005 -1.5190355 4.2116957 6.6716185 2.6758819 -9.626043 1.594218 1.2123499 -0.67296803 2.7564342 -7.728734 -3.2582312 7.1677065 -13.460747 -0.41625234 0.64345384 -9.743161 -2.4791627 13.662151 -3.118637 -4.472726 9.419229 -8.760229 7.483391 -26.122972 3.6323333 -6.892962 1.5308208 -9.340022 9.74073 1.7749946 4.3014474 -8.371554 -8.70905 2.127055 2.4501934 17.307417 0.62262887 -7.4063144 1.3807803 0.16939661 -2.301445 5.3952336 -3.9474924 4.760264 3.6560779 4.8260703 -2.8827972 -5.4287734 10.198597 7.8153753 -1.5043985 -1.4624877 0.7714948 1.9867723 -3.9392514 7.638952 -11.3370075 -8.155589 -5.2266874 3.2200031 -7.9832764 0.011354089 -7.3544054 9.456482 -0.43326473 -1.0136447 -8.243483 10.272057 -5.4377866 -7.156229 -6.2884326 3.3950706 4.4258 2.9907084 16.210974 -6.691543 -8.250142 10.69459 -4.437695 -7.2980995 -2.3073115 -4.9987383 -3.474338 12.973374 6.132306 3.6237745 -3.6056576 8.731704 7.3293424 12.6184635 4.2754498 10.755827 -1.4813923 7.016985 -12.833935 6.5902267 -0.9283794 5.468239 8.471019	1-hexadecyl-2-acetyl-3-decanoyl-sn-glycerol is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and capryl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a decanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.
1549026	0.2256936 1.72092 -1.2896866 -4.4719014 -3.4297278 -2.3082843 -2.3248866 1.4685228 -0.9286669 4.265692 4.3611684 -1.8282558 3.2100224 1.6859539 1.8353429 -2.9861395 2.2846854 -0.3685972 -6.69652 -3.1168365 1.8495255 -3.065442 -1.8590657 -4.407983 -2.128659 -2.8869228 1.4743098 8.224545 -1.7675972 -3.2279966 -0.18843387 -0.8268689 0.4260631 0.47735894 4.84627 2.2889068 -0.09393405 2.57634 1.4255797 -0.7467883 2.9600983 1.1896988 -0.07908995 -4.918974 -3.099453 0.52351373 -0.031852856 1.2428788 -0.008711092 3.616643 4.4095154 -2.5990365 3.5080562 4.843607 3.0871904 -1.3506591 -1.3383104 -1.7828416 -1.0814077 -3.1829982 2.0086646 -2.1523514 0.70865995 5.704088 -3.6450756 2.7622962 2.53955 -2.4790418 4.122475 0.5527437 2.5752752 2.6705499 -6.343569 1.3408245 -1.7525809 0.21329977 -5.1287885 1.9419332 2.1809254 -2.1052015 -4.286398 -0.25719717 -2.115943 2.4905186 1.8390701 -0.68360335 0.5946133 -1.3082836 4.0027084 -1.0738194 -1.1600158 1.0673944 3.832292 1.9798452 -0.3877803 -0.12654038 4.084836 -0.25858286 2.2232087 -1.7578092 2.373712 -1.6143829 -3.4489334 -2.3072612 -2.9902506 1.8722082 -1.1372507 -2.076307 2.0882065 2.8178947 -1.54523 0.3622295 -5.889352 -1.4669657 -0.42261684 -2.3768451 -1.7205385 3.159095 2.3345284 5.640378 3.1263554 0.6722829 5.332691 1.313545 0.75702953 -8.075881 4.9337063 5.1302805 -0.43184626 4.909186 2.7638614 -0.19784826 -6.1016846 4.1183877 4.8866024 0.07112099 -0.91476303 2.8089914 10.148884 5.5357933 -3.814241 -0.76896024 -2.3715975 3.4202192 3.8189096 -12.743637 -1.2548826 1.9413955 -6.5134196 1.1267356 -3.0857491 0.14293537 -7.6298985 3.6949575 3.083682 -0.87589294 3.3631198 6.0470276 8.360365 -3.8431227 -8.170307 1.7230088 -1.1840016 -5.2796865 0.69235295 -0.6260272 2.2422292 5.7842546 -5.2047095 1.7958512 3.4167423 6.7102327 -0.3548777 2.9285314 -3.1454005 -2.1545196 6.577427 6.2043676 -3.427781 -3.2952552 0.26559463 -0.01882293 -5.3203 -0.10462911 3.3065891 1.1868784 -3.2474475 0.9783242 -0.56095827 0.4525461 1.1008406 6.420998 3.0112166 -1.6027085 1.7059416 0.16294272 4.767045 0.59972185 1.1232542 3.0379891 -0.9554382 0.19432099 1.5021017 3.7220275 -0.85228455 -0.88525665 1.9289403 -1.7049847 1.2798598 1.0182631 -3.3006182 0.9993949 0.22813421 -4.922655 2.3237674 0.56685585 1.544141 -1.0715263 4.2476416 0.7056776 0.17307872 5.4375405 -4.244089 2.7426152 -5.6655703 3.4752836 -1.7237238 2.380538 -0.6070397 1.671596 1.1367662 2.1432276 -2.2804372 -3.79433 1.8923769 1.5215204 1.583742 -2.6479466 -3.7285073 -4.559619 -0.07112544 3.3570313 0.49553174 -2.0122554 -1.1382911 1.4395812 0.47936457 0.9106499 -2.1245203 3.1336606 1.1749653 0.21226092 0.08679028 0.14627336 0.52576405 -1.935019 1.7466226 -2.8062546 -0.53018034 -0.9577602 -1.1211925 -5.180093 -2.2527418 -1.034261 -0.80905545 3.805453 1.0042821 2.7378092 2.1372256 -1.3646643 -2.243884 -2.0200036 2.3717265 3.7009451 0.62389314 2.6759973 -1.0414425 0.6382054 2.4220996 0.8080182 -6.6056333 4.866064 -3.3458662 -0.67587936 2.730201 -0.8574296 0.27756405 -0.86309695 5.2834673 3.821663 5.413427 1.6999267 4.003906 0.72874874 -0.082739696 -4.866412 0.169779 1.3906875 1.532082 1.7675815	Geranyl acetate is a monoterpenoid that is the acetate ester derivative of geraniol. It has a role as a plant metabolite. It is an acetate ester and a monoterpenoid. It derives from a geraniol.
15592253	0.365121 13.8423605 0.7910645 1.6442025 1.7796861 -23.866499 2.4126964 6.409652 13.864976 2.912824 2.1345208 -8.348483 -7.3295646 12.769621 2.8777535 -2.828869 5.9535456 -2.9523256 -25.893011 14.118169 -9.796748 -13.829865 -12.736733 -6.0278134 -10.389867 1.0816046 -0.439253 8.2800255 -1.5893584 -7.530952 -0.76568663 0.58826435 5.6373153 9.888198 17.841879 2.7132132 1.133316 8.627422 0.72076255 -2.1128213 -9.885911 7.028813 -2.8446293 -3.924015 -8.970876 0.84677935 2.7407334 3.5798817 -0.848796 12.124373 12.658563 -3.2053108 7.194807 4.759296 13.578053 -2.7198112 -4.5716352 1.1420106 -7.54724 -3.8109794 3.346988 -5.6649785 4.503702 8.251571 -7.694739 2.045017 2.9860587 5.4442835 3.4710953 -4.837738 3.5305266 6.600412 -12.779273 5.7095118 0.016787238 -4.185168 -17.341421 12.620168 1.6758207 5.463382 -5.991384 -11.06555 -1.6869026 3.5440373 0.32610273 -2.6435418 11.129001 5.077885 8.161711 -6.8074546 -2.3537261 -3.4043198 2.4202719 3.455797 -4.8496547 -2.2574236 10.795242 -0.63380593 2.3784735 -3.4466064 7.0590754 2.25534 -15.4742985 -1.7816373 7.907099 1.1484225 2.0418954 -1.1299962 2.3234377 9.393166 -9.909589 -0.82675815 0.14713535 -1.9192724 15.185531 -6.6962104 -1.9792312 1.6957917 11.87776 8.217502 11.273598 0.5905027 -19.07976 -4.1598864 7.865009 -17.592264 20.062939 10.707771 -7.837128 12.655643 3.5803914 4.4555387 -14.548674 14.767949 26.567469 3.265779 10.583274 -0.012655966 16.827562 16.18644 -2.1716514 -2.576767 3.6058419 6.7956753 24.609804 -8.039485 -6.2539363 19.455532 -13.920117 2.6968474 13.544355 2.490702 -18.252522 0.34184477 -1.2440643 7.2567215 19.606747 10.93611 16.53801 -8.190102 -14.32516 1.4109377 -16.283567 -2.21238 5.0517735 -8.477702 31.3778 7.369558 -12.029686 -3.5692132 8.498293 9.586759 11.078683 -4.7391286 -1.5646601 -1.8445685 16.335443 8.475112 1.9692645 4.5188255 -7.048412 0.27111843 -10.569634 -1.5075893 6.1466045 -4.461666 2.192884 -7.2524333 1.6445166 -5.452421 11.619569 6.2619543 5.380072 1.8277502 -3.1008945 8.556001 4.951759 -2.3064475 -4.2518253 -0.42628586 -4.4099236 -5.6587915 7.906643 13.878013 7.5015574 4.3645496 0.31082743 -2.4164035 5.27389 10.62889 4.711481 0.45833614 -6.3088493 1.8803613 -1.7567651 7.2872133 -2.0863385 3.7872999 6.901181 -5.547506 -5.19469 -9.861382 -4.268068 6.196338 -5.894875 -11.409708 -8.491381 -0.17336357 3.925162 -2.1536603 1.4249176 6.95318 1.2673681 3.2914934 -5.4748516 -1.2562878 12.285407 -1.337691 -9.576872 -6.011262 -0.57684356 -5.4852076 -5.864039 -1.4951222 8.721207 -1.6276108 2.1567733 -6.240971 -2.216067 -3.1274097 7.9652057 5.298376 -1.9851297 4.5526447 4.2197104 11.137347 -0.20185679 -16.702967 -5.9624 2.9444592 -6.6958237 -4.2900853 -1.2288898 1.0706863 0.56438994 -4.8073378 6.5112557 1.884207 5.4379478 -1.5746069 1.7777611 3.3165636 4.3755794 -2.6130404 16.57266 12.73675 -0.13130355 -9.64453 2.135202 5.001541 1.9328623 -7.7821674 -3.3912227 0.024076644 7.9660873 -11.261021 -4.0797896 -6.974608 10.17329 1.18328 3.3059173 -8.235249 16.976177 -5.2688093 2.3600214 -11.859024 -4.751355 -2.6374373 6.9161067 5.975484	UDP-alpha-D-galacturonic acid is an UDP-D-galacturonic acid. It has a role as a mouse metabolite. It derives from an alpha-D-galacturonic acid. It is a conjugate acid of an UDP-alpha-D-galacturonate(3-).
7058169	3.9503026 8.440685 -0.62891656 -0.27617514 1.6013471 -10.8773775 -3.9399016 5.8089237 4.1205044 5.026693 5.5657086 -6.392821 -2.994602 7.4471326 0.55674934 -2.4886386 2.3239794 0.16739598 -12.933859 5.3740606 -5.1606436 -6.1050963 -7.36476 -2.4428027 -5.9427905 1.1664805 -1.8281405 5.3585815 -1.4852201 -5.886249 -0.8287808 -0.089161925 1.5863175 4.278532 7.8836594 0.9620868 1.0805372 3.8900344 -0.45862508 -3.0946693 -4.76888 3.5157344 0.6884899 -1.2320615 -5.2124667 0.7677779 3.4131663 0.018614873 -1.1389261 2.250809 7.338524 -2.7176235 4.1359687 2.8800464 4.678486 -1.8863119 -2.162453 -2.8008554 -5.257072 -2.6628287 3.4345407 -2.5581372 1.7654796 4.086865 -2.0826325 -0.79535264 1.3567338 2.5723648 1.9649651 -1.6902353 0.9064634 2.607881 -6.604571 2.082071 -0.8670976 -0.18563265 -7.451295 6.0107594 2.478389 2.2399511 -2.0859063 -6.6625605 0.34302318 0.9922785 -1.6366982 -1.0371184 6.761847 3.1026335 5.5298667 -3.8370867 -1.5196624 -2.4096653 1.5770408 -0.13076311 -4.0650196 1.0337253 5.4464135 -1.4787419 0.2825437 -1.6008826 1.5559325 0.70547956 -7.1267366 -1.3963426 2.5432296 -0.5718571 2.2167716 -2.7658255 1.8933182 6.6553216 -5.7609153 -2.3924153 -1.0509343 -1.1737404 10.321159 -1.57147 -0.04257585 -1.351167 6.8545756 3.3643548 7.304083 -2.467788 -11.676072 -1.1283767 5.6814394 -7.165481 10.187836 6.291677 -1.333944 6.8324056 2.609526 2.1099586 -8.25821 6.5546446 11.577404 1.6258678 6.282101 0.3704661 6.006935 6.7897234 1.5097699 -1.2059451 0.80736274 3.7871976 11.259944 -2.5350862 -2.505626 11.215988 -6.5258636 1.935819 7.5880985 0.7063123 -10.324944 -2.611828 -1.3147016 4.045204 8.599244 6.7761745 6.4121523 -4.522768 -4.9201956 -1.5465734 -9.746624 -2.8736408 1.0188196 -5.7824306 13.770998 3.8882775 -6.2693067 -1.5183667 3.8475292 0.94141316 6.401704 -3.2350366 0.82975745 -1.984581 7.4142585 2.4861033 4.643294 2.838078 -1.679662 0.97664464 -3.0801883 -2.583035 3.5325422 -2.096787 0.45004433 -3.1733646 1.7964996 -2.2685404 6.530094 1.9736967 0.8072324 0.099963546 -4.046295 4.134282 0.77430654 -2.3021348 -2.9817705 -0.022014156 -2.4110935 -4.7663713 3.8369842 5.869504 4.573244 2.49718 1.1937577 -3.5467634 5.0734134 4.574758 1.5181389 1.8132148 -1.8274573 3.8214722 -1.4957227 4.1933565 1.7106436 3.3095245 2.0221934 -2.8077316 -1.5157297 -10.068335 -3.1833618 1.951449 -5.1612782 -5.750732 -2.8505065 -3.2063966 1.2556069 -3.2884903 1.4657135 4.7176905 1.1990514 2.0315151 -2.3069308 0.22853218 6.8792562 -1.3407327 -0.54826176 -3.4978442 2.0162718 -4.2905865 -3.564095 -0.76224864 3.4910884 -0.7803861 1.654606 -1.5872152 0.107342675 -0.92411035 4.3894587 3.3513572 1.6434288 0.46924052 1.12809 5.924072 -0.23284 -8.405371 -3.2115984 -1.7313015 -1.7174826 -0.525231 -1.6065305 1.8494111 0.8903134 -3.3063536 0.42752045 0.6450096 1.3959699 0.92957413 0.7695296 3.7185695 4.527216 -2.3806734 9.89696 3.8712046 4.1863785 -6.5761094 -0.25698102 2.19244 3.241384 -6.3425245 -2.6147895 0.5709901 2.9153929 -6.7942667 -0.64441174 -4.6354685 2.1119626 -0.81893915 1.7086061 -2.3558314 8.634588 -2.9186068 1.3769715 -5.6539254 -2.374469 1.473692 0.8595013 3.6287556	2'-deoxycytosine 5'-monophosphate(2-) is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxycytidine 5'-monophosphate (dCMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxycytosine 5'-monophosphate.
102571760	2.3546162 5.666402 2.2433677 -2.0331628 -1.0298451 -6.3496804 -0.50427425 3.1558006 0.6091567 2.895171 4.174727 -2.818027 -0.904998 -0.26879847 -0.57613873 -2.062049 0.3699723 0.30287755 -5.978008 2.4132252 -4.6097326 -5.1797247 -3.7240977 -2.9825504 -4.2512984 1.304506 1.1310902 2.9478414 -2.5661154 -3.0529382 -1.3724586 -2.2479575 -0.3845238 2.2059894 3.9663897 3.4088278 -0.14225237 3.8018258 -1.4094584 2.249783 -3.096523 -0.3642513 -0.57193106 -2.428855 -2.7267907 2.3946931 1.7573493 0.4278404 -2.0253606 0.7274297 5.4165545 -0.034824528 2.6872933 1.8855451 3.7920737 -0.98731333 0.33995157 -0.28968695 -2.5744936 -2.1389806 0.7356183 -3.133347 2.0271149 3.0011344 0.1812436 1.1172242 2.5787835 -0.37845474 1.7206606 0.09118483 0.80957896 3.132476 -3.0937555 0.64455867 -1.2694474 -0.3443758 -3.668124 1.2440664 0.5885122 1.2930814 -1.7982424 -3.4033473 -0.91038674 -0.46684545 0.49719024 -1.5562772 4.2465477 3.2295768 4.435827 -0.04310313 -0.2601604 -0.28564134 0.9580739 -0.23588198 -1.6551524 2.3773878 3.834238 -0.63452935 0.44730484 0.72789514 3.728204 1.9306867 -3.2276175 -2.8280623 -2.5360827 -2.1598942 -1.6200734 0.29461074 1.9265189 3.1161933 -2.7903259 -2.5427911 -1.5278314 0.58257115 4.292002 0.3841006 -1.5217825 -0.68563306 2.4292457 2.006444 4.117563 0.44776618 -6.969991 -0.07825109 1.3129077 -3.855223 4.611107 5.4620686 0.25041267 2.8660998 2.958 1.1684825 -4.036824 3.105293 5.114947 0.9029645 2.8764327 -0.08986977 7.001191 1.1391892 -0.8090011 -0.41557384 -0.8515392 3.4136553 5.798386 -6.2489805 -0.026938736 5.1977057 -2.0170481 1.3016022 2.3624845 1.4331715 -4.9057345 -1.499751 1.0826919 2.1389427 4.8222632 4.7979403 4.300598 -0.5086184 -3.8142104 1.8429539 -2.9760797 -2.6970088 1.3860697 -2.3803656 5.2431583 0.614977 -4.92007 1.2747568 1.7849061 4.6110187 2.2343943 -1.9512836 -1.7603185 -1.5005167 6.4506345 4.3762374 1.1658072 -3.6931617 -0.7343169 0.27009758 -3.5626686 0.23045501 1.0308583 -0.21096095 0.87019473 0.20756528 2.0605261 1.4769937 1.6852152 5.5869236 0.9919522 -0.63679725 -2.0064578 0.83182716 2.851511 0.81680334 -2.459633 -0.74565744 -4.097372 -0.86652833 3.2324948 3.6309264 2.0853472 0.7574934 0.21241273 1.6984015 3.095164 3.782146 0.9751776 -1.1572471 -0.85072064 -0.8574265 -0.95905775 0.06833893 -1.5759054 1.0283381 5.5563416 0.026751086 -1.8869712 0.5821542 -1.6035066 2.7974005 -4.127663 -2.15766 -0.9403328 1.391484 -2.1199145 0.8540606 0.062049568 2.8293288 -1.3470187 -0.32333702 1.0648977 -1.6906054 3.3886328 -2.0294802 -1.6909958 -1.5972476 1.1665213 0.41486722 0.26341307 -2.0171642 4.6994224 -0.2967506 -1.5348148 0.7003114 0.45594558 1.093997 2.691384 0.4548526 0.30882642 0.37140584 0.22353056 -0.39147294 0.680812 -3.7918377 -0.388827 0.39850277 0.73934317 -2.3698583 1.2073107 -1.4922266 2.2753937 -0.75788766 0.7345825 -0.34663776 2.2815294 -3.6410384 0.11693892 2.079076 1.2587805 -1.7333089 5.487843 4.6104546 -0.12634082 -5.22274 0.48224595 1.3877729 1.2186725 -1.3423195 -2.7520308 -0.29745108 3.9441907 -2.491943 -0.06089714 -0.795661 2.269161 0.75619304 4.209248 0.12030353 3.3510325 -2.6091378 0.8613804 -2.8920183 -1.8821412 1.4774431 3.505406 2.9022512	L-erythrulose 4-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-erythrulose 4-phosphate. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a L-erythrulose 4-phosphate.
37123	-1.3944019 5.4964952 -4.160733 -4.6516085 3.1778347 -7.3080883 -8.171185 3.0317593 -4.5516543 0.26007345 4.673362 -3.73598 0.8918985 2.877052 0.1764246 -2.1799002 3.4554787 -0.15695512 -9.76784 6.2879677 -6.8433547 -3.5104942 0.56650877 -7.331882 0.49395266 -1.9330306 2.4089274 4.272676 -0.16932924 -3.588248 -1.3509887 -1.35184 3.9125018 5.6550593 -1.4858354 6.412057 6.462218 2.2381878 0.6175985 0.83530974 -4.0142827 2.1534805 2.2644572 -4.493292 -3.5410528 -3.8121417 6.5101466 -5.837349 -2.0653017 3.3389554 7.165699 4.0625324 4.2494516 3.6904547 -2.0560699 0.4313631 -1.1241754 -4.794322 -4.8757734 -0.6107234 2.1942704 1.630778 0.631999 0.5938946 -2.833383 4.724803 1.9378611 1.1869688 -1.065131 4.3491287 0.9101644 3.9105885 -2.3394942 0.27877313 -4.5722284 -0.9974924 -1.876845 3.010892 8.731639 7.427242 1.7016666 -4.955298 -1.0862966 0.54559946 0.3976907 -4.0455165 -0.5056394 0.32249498 8.516771 -0.43447912 -4.5464754 -7.3903804 -1.2043628 4.0630717 0.7599058 2.1775513 1.3884381 -1.9995344 -8.863762 2.1519108 0.8050183 -3.7495413 -5.3471565 -3.717679 1.3131647 1.6903461 -0.8628322 -2.675899 -0.35274565 2.9688861 -4.0064073 -4.281728 -3.0456674 -2.1471977 3.264304 -5.6346264 3.4714365 4.5090613 -1.4567349 5.6046367 2.5268943 -6.2040544 -4.1355906 -1.9390719 6.399257 -3.345041 7.4972715 5.717755 -0.19646533 1.7230049 7.8051696 -0.19202146 -10.844538 6.2804747 7.9113617 3.5351613 -3.2448597 -5.8320875 2.8574266 4.3542027 0.2509341 -1.2264798 0.44220203 3.5399177 8.371524 -10.408212 -3.7026796 3.4512694 -6.8103776 0.92287093 6.934182 -5.546239 -6.8360896 3.169704 -0.42052966 -3.0154772 6.1568227 0.0032239854 -1.0612142 -6.952052 -2.164811 -2.967992 -4.448189 -2.0028503 3.5153692 -5.675687 12.232674 2.8344674 -4.7069874 -3.7703373 -2.7553327 -2.792557 9.277587 -1.3782362 5.9557257 -5.6650457 5.6917133 -0.50315195 -6.1110916 -0.19166861 10.495085 0.28506824 -3.8181224 0.11836296 5.6266613 1.6785202 -8.832305 2.632708 -0.89226663 1.4804392 10.869141 -2.3034158 -0.7524982 -4.529425 -4.8708677 -4.1482363 4.175413 -1.1690488 -0.9965555 -0.5148638 1.021083 -8.868138 1.4178212 2.4041557 -1.744194 1.6899261 0.09980324 -0.7107904 7.357197 3.1835432 -3.0758643 7.799874 3.2053506 2.7342463 8.756629 2.5687559 -6.1509624 1.3789681 -3.7461805 -1.1452271 4.593801 -5.8412204 -9.602557 -2.655068 -6.292784 2.2344265 6.044918 -2.584807 2.2927473 -1.2463219 2.1396782 10.4581785 0.75361913 -3.513051 -1.9782389 2.9743633 -2.2947824 1.9514824 1.3089626 0.21230711 2.2123587 -3.397955 -3.436347 3.354416 -1.4576175 -3.097673 5.8930035 1.7528224 -6.368926 2.3342361 3.2789662 6.9269023 5.9673357 -1.6044699 -8.653104 -0.6706474 5.5382843 -3.3598297 4.2292285 -6.531373 -2.613551 -1.9563807 -3.3223948 3.982334 -7.429206 -2.0776722 -1.1209335 2.6065118 1.4062885 2.015778 3.871891 -0.92653155 3.4980147 8.045802 10.373749 -7.3599463 1.6715734 5.8326974 -0.35859075 0.6715574 -9.654479 -4.5928326 -3.7826881 7.55122 1.8685205 -0.78140765 3.493108 -2.5772202 2.397565 -2.9537594 4.25241 0.34102583 6.065601 -3.526988 1.9732597 -6.489587 2.5621989 3.7573607 1.4943604 4.4679265	Diflubenzuron is a benzoylurea insecticide that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 4-chlorophenyl group, and a hydrogen attached to the other nitrogen is replaced bgy a 2,6-difluorobenzoyl group. It has a role as an insect sterilant. It is a benzoylurea insecticide and a member of monochlorobenzenes. It derives from a 1,3-difluorobenzene.
86289396	7.6796536 10.567923 -3.6962428 -4.808874 -12.218575 -11.429698 -11.611731 -1.1341033 5.9480686 12.818663 12.314584 -8.860795 -6.965045 19.381441 4.3108354 -2.7774506 18.933853 -3.6618314 -26.929657 12.415246 -12.916284 -24.666845 -19.768322 -0.6014969 -19.813684 5.2376833 0.11138049 27.168678 1.5898888 -15.001084 8.617065 -3.2453895 -0.96353745 17.035387 28.00037 -3.095937 0.19742595 9.87481 -8.646587 -4.5948906 -14.58639 8.381365 18.82537 -6.8696146 -5.1638427 -12.592093 5.2585635 -3.475822 -2.167573 14.627511 17.74423 -8.007765 15.216471 -2.3997648 9.2446575 15.190842 -2.3781974 10.46304 -5.8585124 -1.2395164 12.920476 -14.8625765 -2.9232755 27.817408 -7.539851 -3.1182287 10.67376 13.166051 6.8108525 -9.865252 -12.199605 7.1172657 -16.614021 0.52963763 7.412487 -7.9739037 -9.240452 23.640266 6.351934 14.051049 -12.202104 -1.8414744 4.061269 16.394196 7.0444717 -17.067797 11.520331 -11.107729 26.139109 -9.527394 4.234169 -4.5618777 -5.319294 3.2167222 -9.983344 10.725124 2.6179323 5.895298 -4.5013366 -6.3412185 7.9736204 -17.68493 -16.865778 0.5378818 18.66307 9.664363 -8.573148 -12.242988 -10.876651 12.896634 -12.865477 3.5843701 5.346524 -1.5371253 19.85339 -11.489098 -3.7325218 -0.5576087 16.811733 14.640227 5.3775744 4.8295774 -10.781808 -2.7219894 15.83214 -31.40972 27.117624 9.587119 -10.478593 17.57604 8.689829 5.5268426 -24.044565 15.2547035 27.303745 4.5761285 10.247868 6.5126376 16.350906 16.868824 -5.7631345 -2.9126396 0.27598363 9.495333 9.514374 -12.0249 -12.208135 18.261648 -15.984393 -4.821664 -2.5199142 -3.3960416 -19.057913 8.789563 5.6757336 -5.451602 15.872937 12.095054 13.381321 -12.888763 -15.279233 1.5762986 -12.351417 -10.019344 -11.903693 -3.9200323 30.996986 12.729364 -17.874172 -8.25686 0.852672 14.608682 5.151593 2.074113 -10.081958 -6.8401747 2.5366132 15.749806 -4.1743445 2.4881022 -8.578833 8.027217 -16.396414 -0.36364958 6.986779 -0.3148806 -8.494896 4.1039996 8.965666 5.392532 13.644798 12.835712 4.0341845 -5.531043 8.179505 -0.24207786 12.523955 0.041921314 6.8239026 10.717526 5.1241255 0.73999095 7.22951 24.437708 7.839427 5.441301 7.241157 -4.4892497 4.4199114 11.346857 5.41161 -5.0122666 -8.108648 -12.905558 -0.20744577 9.995315 1.8164519 -0.8718419 -1.306646 -0.22498909 9.326148 -17.168768 -5.8193803 1.3701448 -6.010684 -13.937973 -10.220329 0.15578584 -0.74798846 13.010128 2.2396784 3.8481367 10.746874 -1.7646358 5.4948378 1.7409241 9.530162 4.5186386 -9.056439 -16.050705 -9.006422 -6.8236156 -14.965449 3.7994156 -3.6839166 -4.423482 0.17349094 3.1769803 -14.889102 -16.825607 11.01646 6.25084 -0.8646323 11.979769 3.0268147 17.209888 11.360667 -11.880167 -2.8439617 2.6911638 -16.648384 3.6847312 -8.496019 -0.2784717 -7.7345634 -7.951917 3.0490208 -3.6868181 14.453436 2.4786456 -0.7035054 -8.462671 -5.962125 5.9831953 22.449743 -3.1514459 -0.26181 0.7237231 -6.0361624 -5.6622906 -20.46678 -5.6336193 -2.0131228 13.650493 7.6864977 -13.283749 -27.57675 -4.1303473 19.430237 8.394417 6.179514 -7.1436462 32.613003 -4.622208 -6.062279 -32.02681 3.8107958 -8.076303 -0.46308297 14.239732	Boromycin is a boron-containing macrolide antibiotic that is isolated from Streptomyces antibioticus. It has a role as an antibacterial agent, an anti-HIV agent and a bacterial metabolite. It is a zwitterion, an organoboron compound, a macrolide antibiotic, an oxaspiro compound and a macrodiolide.
52921621	-0.23514867 22.81991 3.7341208 -45.171146 -8.422831 -43.391182 -5.6545563 24.437103 -5.871255 26.76534 30.496403 -27.856474 12.532165 -3.2520463 8.581785 -34.621124 10.819513 -6.852192 -63.317924 4.4329095 -25.646011 -43.267162 -29.813587 -46.85905 -25.271114 7.491704 25.946928 55.67665 -22.335323 -40.203056 -1.7498863 -17.024374 7.1067038 30.352629 47.185165 24.921156 -5.0292153 37.151184 2.3776414 22.866508 -2.3843765 -9.1626 -7.408947 -22.25945 -46.442596 7.279067 1.5757676 15.665276 -12.298617 41.987263 44.931965 -7.1287246 36.66843 34.892612 44.18404 -15.23682 1.8392521 4.4827533 -10.830166 -25.558445 18.310432 -28.570045 20.519428 39.775402 -26.110199 20.491402 25.455303 -1.8651917 25.610218 -5.4307632 13.934497 27.788485 -60.136806 11.574262 -21.004814 -3.6029677 -47.150208 10.515851 12.696465 5.7063084 -45.5715 -20.047604 -23.202192 24.639423 21.52343 -12.499607 11.773445 11.367502 38.641235 -7.155259 -8.239613 14.697865 21.93163 22.757961 -8.66339 -1.3114644 30.301283 -1.150545 4.5089602 -1.0183085 26.275784 6.717372 -39.695618 -19.266094 -10.184996 4.51171 -12.02811 -10.977155 14.473655 36.60552 -34.69114 0.3370459 -41.364365 2.179342 12.739592 -20.100042 -11.666942 22.93392 25.885387 49.44042 43.94411 2.8283048 0.20425886 5.178406 21.437622 -75.98614 63.521553 53.699272 -14.246388 41.721203 39.81205 -0.41976845 -50.329647 49.175106 52.979813 -8.30455 -1.7818873 3.1844177 91.55119 34.731354 -24.647007 -9.681186 2.4612198 38.233162 54.022438 -90.80627 -12.020552 40.42918 -60.785656 4.4375386 -0.63038117 3.0123665 -56.52741 24.771164 9.555858 -3.0298395 47.49263 50.24454 75.93323 -28.341125 -76.67235 10.962116 -27.406885 -39.059685 21.19622 -22.431593 48.067055 43.45214 -48.845882 10.053263 13.924275 49.679752 8.426434 11.2815275 -19.379366 -21.341667 69.06153 57.00416 -37.45091 -47.717754 6.6564817 2.0945234 -36.115982 10.097905 33.433987 12.317544 -16.519365 0.56864816 12.361959 20.411688 23.712807 56.195915 16.678658 -13.231516 -5.5974245 8.758375 28.675892 11.679711 10.529599 11.695085 -20.59036 -9.741445 24.611176 42.61907 -3.0015073 -12.276974 18.060265 2.2212982 16.846107 20.855442 -13.830637 2.0743637 -4.084796 -31.226393 8.6031275 9.47529 -13.725684 -4.55977 36.81627 -4.5417557 -1.0723206 36.015167 -32.58772 26.749002 -55.133514 9.575458 -22.480186 18.244377 -15.545001 24.19196 0.6189731 14.416235 -32.46807 -25.969477 17.423592 10.56575 33.03346 -17.682283 -26.555363 -20.24671 7.4921923 16.333103 0.9586771 -21.154615 10.287 3.2553346 -0.5996845 -7.7994065 -22.024998 27.39804 31.195581 6.4674006 -0.9553827 14.493499 0.5787388 -0.67466724 31.071695 -35.85957 -6.3138385 -7.27997 -2.8576584 -46.447044 -11.806134 -4.020445 12.196026 16.016846 20.010778 26.47936 38.58747 -21.458265 -16.553434 -4.8194623 25.406923 17.587517 31.399277 26.320349 -6.249157 -5.944855 12.90217 6.0952487 -35.862255 24.894289 -17.944847 0.6560495 42.696384 -10.33932 -6.6531434 -5.8527474 44.385597 14.476083 55.37977 -0.90705436 41.000687 -4.799045 -0.005249366 -48.326077 1.7741143 12.103933 26.999506 17.210363	Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine(2-) is the organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine.
132282471	3.4426754 4.3491883 2.7670352 -6.6122427 0.13978969 -8.972605 -2.4983635 4.4163876 -0.8927337 4.997986 5.3978596 -6.0601444 -1.3889525 0.73779833 0.34305322 -2.3889565 1.9503273 2.8270469 -14.736131 3.256503 -6.258098 -9.193961 -3.6665924 -12.528461 -6.339689 7.335034 1.7320611 11.698133 -4.11639 -5.6014533 0.61993384 -4.6232214 0.052567545 6.871728 13.030659 4.7970886 -4.859299 14.290993 -2.8178434 5.272976 -5.5714245 -6.3566923 0.5462607 -0.80011666 -7.00193 0.11458298 -1.7596347 2.329562 -0.99569225 9.65541 8.300643 0.548311 7.5752406 3.378737 7.458774 -4.8841524 -0.7851278 2.6369483 -0.19423845 -2.1309714 -0.20131268 -8.636705 -0.6149609 12.175341 3.3856795 -0.7136383 0.6318969 0.9581145 3.8061976 -6.8188176 0.9699968 0.2689561 -7.636044 5.8038564 -1.8442531 -1.8860993 -7.267084 8.888616 1.6648655 3.0219 -10.075344 -4.3860817 -0.15733513 6.160223 3.5946188 -2.1211276 2.6536832 1.9070487 11.445425 -5.98215 1.2626684 5.294739 5.272293 -0.6471467 -1.6622417 -2.4502394 2.8733017 -1.2169063 3.7130928 4.061357 7.595187 2.0650117 -7.209687 -1.6582981 -3.0547311 6.780883 -0.14405045 -1.0462301 3.4063947 9.471422 -6.419573 5.5160284 -5.193443 -1.8807539 7.243851 -4.1664324 -2.8867471 4.6356483 8.416342 9.502067 12.597749 2.7054427 -7.2477026 -2.3160799 5.445466 -19.547594 10.583777 10.26355 -4.68414 7.1245985 8.041185 -6.3660064 -8.818986 8.1108675 11.303081 -0.00033397973 6.546773 1.1808987 14.007542 4.996311 -6.8230734 1.3795164 0.57506543 5.2463684 13.643095 -13.820186 -7.298923 14.733898 -9.791162 1.0536022 4.20274 1.8692784 -7.1235027 1.7250555 -4.43342 4.6822433 9.282428 10.572938 16.556015 -2.8705187 -14.259265 2.9230237 -6.2373796 -5.743006 6.800388 -0.1905197 11.376848 11.87702 -7.4760036 5.2653213 5.4715686 10.715347 0.19723676 0.38444585 -2.6550162 -0.95335466 13.894976 7.316131 -9.358102 -9.473376 -0.7544175 1.4504064 -7.940348 0.9320949 5.3970065 1.8090186 -2.473548 -2.1147208 4.2120132 7.0153265 4.9640985 12.685049 -1.0216848 0.47988248 -0.26711482 4.659018 2.4912877 5.158945 5.5877247 2.8408952 -5.493468 -0.018551618 5.3223276 7.2700763 3.1875467 -7.2840233 0.1554164 -0.84782976 -0.2012687 1.991944 -2.9279566 -1.5222512 1.2938979 -9.597587 0.08064413 1.0522704 -4.8097315 -2.9550345 6.1860476 -4.169535 -2.3716295 4.985114 -5.2194395 6.0051594 -15.475104 -0.647699 -7.041761 0.5323949 -3.1912606 6.2375383 0.68056077 2.4881573 -2.8192587 -2.6993222 -1.0201322 -0.1946638 12.499215 -0.9208808 -7.6023846 -2.5313325 -1.7934405 -3.6057398 0.94413465 -2.1733482 5.291583 4.1143517 2.1696308 -2.2907157 -3.5463493 4.640517 6.7016797 0.44802383 -2.6333053 3.8628795 2.7385824 -0.055282347 6.44952 -11.103796 -6.9572887 -3.171016 -1.9933186 -5.7982535 -0.9757008 -3.9254692 3.9304721 -1.1273398 3.4532478 -4.537032 8.724904 -2.8771415 -4.927809 -2.6486118 2.4794364 2.124935 4.049576 12.477479 -2.462705 -5.748888 5.809496 -2.3233318 -5.052978 -1.614054 -2.2904716 -2.4128082 7.3577514 -0.26079205 -1.042171 -2.760857 8.629201 6.0086093 6.3610787 -0.42124516 9.490545 -0.5049167 3.390943 -9.6263895 3.8997908 -1.4868644 5.3688664 5.86788	Oscr#29(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#29, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#29.
70698338	-1.8108424 61.79746 16.645964 -2.704807 -2.5715225 -107.102715 6.4382744 5.5172997 55.88093 20.514938 4.299693 -27.69402 -49.535442 39.861702 19.508463 -7.2223043 28.939737 -30.042873 -131.28099 69.50596 -38.45315 -79.39691 -64.063095 -27.134464 -52.78328 19.694195 9.767909 37.198406 4.6122456 -28.548788 12.688605 -11.56641 12.290008 48.111206 92.19206 1.0517697 -21.554813 57.10087 -1.2161472 -5.1242414 -63.318855 25.232922 -8.32849 -3.6970696 -26.47152 -1.6076154 -4.431792 30.514082 -15.383479 94.79572 43.14498 -15.517018 45.62811 9.240491 70.086655 6.574525 -15.071684 49.552357 -26.520245 -18.414656 23.278574 -43.91333 12.138885 54.351032 -28.417078 -5.953244 25.549114 20.664932 3.0392756 -31.58906 0.7734201 30.991201 -55.317963 24.119154 6.045732 -22.146059 -79.187836 64.43841 -3.03733 22.015797 -44.97295 -39.14138 -19.067377 13.422037 24.188828 -16.485598 51.883354 18.355013 50.91251 -20.28955 -4.996122 -11.062921 -2.6398292 10.086406 -11.680841 -12.986356 47.27522 5.111174 2.3613298 -16.387861 57.134243 0.32669201 -70.62959 -10.055148 42.94968 15.102084 -2.925371 11.665184 11.199836 29.083725 -38.15833 20.177902 16.04987 -7.8305902 81.1178 -43.58767 -28.13538 19.8015 55.90687 36.369175 45.198788 19.646225 -82.19222 -14.433075 30.94108 -95.01168 79.35738 50.325512 -62.087994 41.04791 5.391541 21.151838 -65.61824 78.52513 119.96358 15.476601 34.93466 -12.685787 81.32484 65.205246 -35.842293 -1.3979707 16.809155 26.438757 112.915474 -48.419334 -38.54073 88.44859 -61.80313 15.040567 48.521225 25.888407 -55.924065 12.952866 -2.0639772 42.73394 101.17171 61.828266 94.14968 -26.674334 -82.449646 1.389325 -51.511356 -1.1842465 25.828478 -18.009563 147.2716 27.673157 -51.4035 -0.77575797 41.579292 54.55092 46.049095 -23.450998 -17.889797 7.9311085 78.44278 61.258152 -11.745269 -5.8915834 -54.329826 4.4544687 -54.41556 1.7504703 20.483429 -10.394873 23.17217 -39.52859 24.731369 -6.002916 36.680107 36.49947 17.63736 25.736076 3.539884 42.99505 20.158087 5.315908 4.4624057 5.5809646 -3.5394762 -6.050006 39.656094 66.204 39.305412 -2.170022 -11.259624 -1.9594387 2.790923 47.298912 20.323895 -9.632261 -42.08929 -16.720316 -20.802689 38.854492 -12.010215 6.321949 36.85743 -28.068855 -16.319664 -13.916154 -0.31541365 56.95121 -32.309586 -55.356533 -51.940666 18.088593 16.36861 22.911495 4.387447 21.458569 12.940054 8.070414 -7.240553 -1.1273803 62.192036 -1.5844357 -69.769104 -39.446358 -13.673413 -10.424339 -5.7375755 -7.539802 53.592796 3.743001 -4.8167562 -36.84177 -8.24287 -11.174252 23.34664 16.316679 -28.59669 32.28517 33.76102 43.642357 0.667427 -82.01682 -29.259998 23.55549 -40.293297 -30.045048 16.605825 -4.1551194 20.471605 -27.414867 41.816475 16.93852 42.99166 -17.515276 5.156102 14.723568 -0.19505942 -13.013098 83.36346 78.681244 -9.388063 -45.652645 28.53039 29.787508 15.2792845 -21.663036 2.4090767 2.480581 48.65679 -49.74119 -31.174122 -19.320814 55.56665 8.047446 21.81877 -44.90762 91.74938 -14.461616 17.185455 -75.22373 -19.1458 -19.232267 44.281036 27.430447	Alpha-D-GlcN-(1->2)-alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-[alpha-D-Gal-(1->6)]-alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P is a twelve-membered branched glucosamine oligosaccharide made up from three alpha-D-glucose residues, one alpha-D-glucosamine residue, one alpha-D-galactose residue, three L-alpha-D-Hep residues (two of which are monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). Corresponds to the dodecasaccharide of E. coli R2 lipopolysaccharide (LPS). It is an amino oligosaccharide, a glucosamine oligosaccharide and an oligosaccharide phosphate.
24778737	8.109785 15.473891 4.877881 -12.803071 4.025849 -12.649965 -9.644304 7.237908 -15.371451 11.854149 23.870811 -14.9183 7.1102934 2.3675025 1.1612791 -9.577625 3.0794685 13.209607 -26.213188 3.2455018 -6.6849494 -6.96389 0.5887181 -20.500576 -12.152898 13.989455 0.4896167 23.542246 -12.087441 -14.834689 0.5307602 -12.730196 -7.4936438 9.9081745 23.893137 14.963845 -5.1045556 28.30564 -1.5459921 12.802796 -2.488626 -18.214579 -5.809969 -7.360609 -22.246378 3.8657463 0.77798593 3.92477 -3.8864548 8.746256 20.622044 7.9574943 16.177338 9.749677 12.044706 -15.650263 -0.4054763 -1.1806366 -2.7192373 -9.891103 -0.7994055 -22.45799 2.0265543 26.541342 8.786572 3.7548022 3.233087 -3.2639208 12.31528 -14.0664 3.4058552 -1.9043444 -11.335781 9.835993 -2.2210712 6.390218 -9.976506 15.989561 6.7688355 7.518832 -10.709692 -0.40155095 2.0927017 17.88952 4.032405 -0.6586281 5.7101827 5.3392887 26.487946 -15.472152 2.8451731 9.63579 17.152355 -5.5981474 -5.391383 -0.3712211 6.369809 0.12783414 10.390239 12.945749 12.169594 7.174162 -9.790931 -1.4453654 -22.677975 9.973451 2.1920493 -2.9098225 10.462746 21.992182 -12.608151 4.7830577 -23.688814 -6.8456326 4.4891944 8.543255 -11.556703 11.680593 13.913651 17.82079 30.119957 2.25695 -6.3773966 0.974796 15.8178425 -43.69877 23.401033 30.507948 -2.5109549 22.761438 23.15561 -16.891054 -11.034414 9.138 18.274038 -4.1542773 10.82717 3.8081803 28.805723 6.5224233 -10.861982 1.6945833 3.0104573 9.328436 25.167763 -33.286575 -6.3725333 26.281204 -19.185558 0.19485281 5.2231674 -1.0030857 -22.569551 4.1433964 -9.666103 8.496018 6.228716 23.639927 34.58014 -5.64272 -22.412033 11.517168 -10.864939 -14.362902 21.190224 0.46050417 9.623277 23.54417 -10.788422 15.665662 10.018943 21.016365 -1.2694678 6.4273343 -2.7185028 0.8391431 33.137543 8.732769 -19.086712 -19.79374 1.9361271 6.3006716 -11.035405 -3.5374668 16.15765 7.093131 -8.71427 1.2868962 9.230329 16.088112 7.6104383 28.962738 -0.6423756 -3.6420593 2.3249202 5.64139 8.247744 12.696073 9.858701 5.6909404 -10.628955 -0.35143137 6.6056585 3.9524426 9.5557 -10.545265 1.9733613 -5.537635 4.931899 1.0104454 -10.865002 0.34125632 12.106597 -19.242298 0.8899182 -2.270644 -4.409695 -6.427581 20.353966 -7.489179 -8.512759 17.29781 -13.867982 7.783375 -37.317646 4.96772 -15.815979 -2.3324232 -10.052116 12.39211 9.899397 7.450704 -7.484774 -14.486837 6.8598185 2.1128101 26.309977 -4.1170907 -16.007887 -6.0601315 -3.0705264 -2.7888062 7.0466104 -7.953675 4.7902303 8.023741 -0.33765537 -0.84877807 -6.4844813 21.590216 14.027881 4.054325 -0.57239467 1.7795771 6.8542457 -7.6527877 15.97589 -12.02174 -16.863472 -11.8668165 9.659644 -11.565105 -4.3727884 -12.0620165 14.437174 0.89133084 7.360386 -11.551666 17.572618 -7.191338 -12.373363 -4.6146226 5.254 4.324102 2.7804706 28.406534 -4.9910955 -6.6477795 17.034822 -9.759761 -9.507158 3.2553546 -10.301201 0.9287329 17.621399 13.132779 6.4111395 -9.580994 12.838464 11.684626 16.25358 6.475106 13.312505 -4.1811647 12.887539 -10.574402 3.4906573 4.588773 5.904607 9.334758	1-hexadecanoyl-2-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:5 in which the acyl groups at positions 1 and 2 are hexadecanoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid and a hexadecanoic acid.
46906073	-2.1831274 23.05591 3.761931 -41.747414 -4.7143593 -43.60639 -7.131894 17.417553 -20.732988 6.4174085 25.795105 -33.45417 5.9462647 -13.71236 -3.4951162 -23.783058 -1.6550684 -5.0150814 -32.46502 20.71576 -35.838234 -26.552578 -10.552836 -36.329426 -17.279593 8.40761 26.236542 22.66496 -19.534924 -33.761147 -2.113379 -20.440643 1.5313505 31.749409 12.996325 27.3544 -0.39204955 23.744125 2.2011654 43.12141 -13.456671 -0.57414633 -7.2551346 -7.512941 -41.61931 -3.4953449 7.2577004 8.72895 -14.782816 28.857506 32.498394 13.515734 4.5888915 25.36391 22.682707 -5.349769 19.639786 6.8031015 -4.507737 -9.222516 1.182374 -17.186583 27.885025 17.514074 -22.726534 20.491499 24.58091 11.844719 4.378149 2.2350833 4.3641753 24.997023 -33.744064 2.7993205 -18.897749 -5.5228987 -26.08745 0.2002531 11.569536 30.358582 -33.377693 -25.903652 -15.190732 26.163004 22.97589 -19.852644 -3.0782807 18.835184 29.555908 0.61550516 -4.6534004 -0.80680865 -3.2132912 24.12981 -2.7507417 7.317351 7.296915 -5.4656024 -23.938837 9.556545 9.224203 6.3234224 -21.79568 -21.120584 -1.8837229 -12.637347 -17.74611 -6.2336974 -0.7498085 29.702396 -30.595041 -22.478031 -31.856148 5.018711 8.991161 -11.690187 7.183879 27.340815 7.5969267 30.243153 17.549198 -4.6884694 -19.718025 -8.712692 26.706814 -36.054436 45.31367 47.288128 -6.0800066 13.213235 43.324375 0.9601048 -33.934048 29.842339 26.789137 -8.146622 -13.058081 -12.220583 56.53448 1.9343246 -5.4728518 -14.497118 6.4793954 30.43032 42.8617 -52.21938 -7.462116 21.99137 -28.136387 -1.7033591 13.411112 -9.19029 -28.719824 13.930375 -2.0473995 -4.4151454 29.476452 16.34749 34.683693 -20.457897 -45.65482 1.886625 -16.91012 -28.55502 15.73047 -28.435282 50.544025 20.956673 -28.234707 -0.17129096 -9.177433 26.394152 13.61145 6.842606 -0.93713254 -17.946592 55.11702 43.720276 -48.732853 -51.15741 31.34166 -9.318433 -26.250565 20.627628 25.69838 15.646085 -20.579512 11.04281 13.502663 26.17743 36.430077 29.055359 9.187066 -22.238707 -13.827268 1.2779441 24.32162 15.279502 8.1497965 -7.2588205 -22.587673 -20.136078 11.296125 27.76599 -8.024219 -13.021252 25.33821 14.026412 24.888714 21.492355 6.029836 7.8382907 7.52387 -7.647591 17.809687 13.69615 -35.10002 -3.7362564 17.257793 1.7509518 4.598585 13.63757 -28.679974 11.956507 -41.05783 7.8314805 -0.24489991 14.077505 -27.766003 17.80621 2.2205424 15.592542 -32.89662 -17.826038 12.896476 10.952807 16.480522 -0.9788849 -7.977677 4.6205916 16.286861 3.4966044 -4.7251377 -6.5600863 12.207432 -18.237415 0.22952998 -4.893727 -26.429083 13.546731 34.82131 18.500969 0.22072563 13.722507 -19.64655 -2.5164297 38.285416 -11.104636 9.114848 -12.83666 9.675007 -30.858675 -11.874373 3.3134959 -0.732218 6.7626796 12.136443 17.770636 29.605452 -16.622408 -6.4848003 -1.2326732 17.29783 26.671036 35.261047 -9.556091 -3.193722 8.486292 -8.818828 -4.673108 -31.58217 5.3218503 -1.7316335 17.845507 31.49925 1.015553 5.7440825 5.089137 19.365713 -8.495023 47.90355 -5.1657305 26.033669 -19.30801 -5.9017563 -32.575928 4.910642 -0.09965174 23.467691 17.023552	Ac-Asp-N(6)-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(3-nitrophenyl)prop-2-enoyl]- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
25085173	6.8228464 25.690044 -5.329758 -34.44213 2.536846 -40.78611 -21.61184 14.20129 -23.466413 12.320338 20.114204 -36.274693 -0.0191454 -7.3977427 -6.9894724 -14.101385 8.450271 0.7080661 -29.237452 20.127321 -31.78656 -9.48431 -25.166012 -32.566605 -15.609554 10.937181 16.103329 29.845072 -20.666426 -27.009647 2.5151703 -7.175062 0.45755607 27.188583 17.791245 7.786313 -4.775255 14.338993 3.5801802 29.867199 -16.570618 -5.821787 1.0492756 5.829389 -38.671616 -7.450413 3.6488454 2.3610482 -11.802124 20.920761 21.931349 7.7161307 2.3767972 13.704975 17.251442 -3.9628854 12.706112 4.5086327 -13.666469 -9.614248 1.5391804 -16.473118 23.478521 20.661352 -20.662691 17.381575 12.948645 13.92203 -0.7773346 6.067501 2.8667018 24.631859 -31.5044 -0.8043034 -13.066219 -6.272085 -20.633207 4.3455596 11.9560175 33.808975 -35.1499 -21.85826 -15.825914 36.393936 19.661253 -22.396545 8.341322 12.294468 38.25243 -6.378846 -2.2922947 1.6234571 -12.662753 20.566908 -10.515163 8.164388 -6.714162 -8.890661 -18.071741 11.685569 7.8204947 2.8807883 -27.418423 -15.81617 10.687901 -11.462177 -10.53282 -8.170233 -8.104883 36.02183 -25.617033 -14.768526 -18.49797 12.721754 19.61656 -22.924011 9.515834 18.028221 17.425827 29.01019 11.206141 -1.4803581 -22.483456 -0.5897257 23.614355 -36.391987 48.953682 42.061813 5.113685 18.532942 45.368202 2.8549764 -32.85939 37.60808 29.4443 -8.943542 -2.608285 -3.431969 45.47159 8.484745 -5.3668175 -15.814476 17.428198 30.434462 37.192917 -37.430893 -12.586355 33.294315 -35.304047 1.8921115 12.720953 0.4555177 -15.629181 4.5897245 -6.6664534 -6.290076 26.998653 17.25507 31.230505 -16.996067 -41.903595 0.05285222 -29.278547 -28.112661 6.0141344 -34.24788 52.759277 17.80986 -19.020847 -4.989129 -21.743284 13.291929 14.684619 2.0810814 1.607374 -19.77374 35.537064 41.0777 -47.024067 -45.260166 29.009855 -2.7952971 -19.573433 10.350573 29.690718 9.115717 -10.003588 3.4971864 13.197061 28.40066 45.60386 26.442308 11.746468 -21.26349 -24.968014 6.819087 11.704349 9.006638 10.245487 -3.9868376 -8.412968 -29.031725 10.312185 23.693766 -0.42189974 -2.5845277 22.857021 18.139622 17.304346 28.179516 6.6541686 4.3884907 5.8886504 -6.540178 17.606756 17.77812 -26.447752 -8.700028 6.939361 3.4205592 14.185995 -3.645134 -20.04774 1.1501776 -38.62826 0.8024652 -8.524382 -3.9637008 -29.707308 19.828144 -8.494259 1.4515883 -27.435045 -9.31266 13.919955 20.67652 18.365744 2.38934 2.9777331 3.6188974 15.257339 -7.411975 -12.630264 -2.9409528 0.07777247 -18.671104 6.7149954 0.06940797 -18.753967 16.017572 39.2264 15.851052 2.8235204 16.652779 -14.640255 13.0127535 32.22517 -27.168491 7.2324467 -11.736157 2.0069413 -21.783785 -14.858543 -1.4225246 0.5089555 -2.0453568 6.50239 17.999577 31.77729 -5.7677855 -15.156461 0.025857076 11.630755 24.168142 34.63942 -15.330268 -5.4030776 -0.9023489 -17.522497 -10.81138 -27.569637 -11.347441 -10.611015 8.1933775 28.290323 -10.569921 2.0052805 -1.7548631 15.155687 -10.280705 36.98583 -6.836895 27.388071 -11.954101 -5.6220536 -31.230621 8.232556 -2.372511 16.728655 16.730024	P-Glu-Arg-Pro-Arg-Leu-Ser-His-Lys-Gly-Pro-Met-Pro-Phe is a thirteen-membered polypeptide consisting of p-Glu, Arg, Pro, Arg, Leu, Ser, His, Lys, Gly, Pro, Met, Pro and Phe residues joined in sequence. It has a role as an apoptosis inhibitor, a neuroprotective agent and a human metabolite. It is a tautomer of a [Pyr1]apelin-13(2+).
53477561	0.9716196 23.332285 1.3438597 -21.222015 -8.3187685 -42.443245 -3.294782 13.144895 12.271499 25.499699 15.054024 -21.2259 -0.3951125 21.41244 17.777346 -22.109327 20.691708 -8.994486 -70.00625 6.0235977 -9.2880945 -35.637627 -28.901566 -31.268303 -26.910347 1.8657644 9.495901 50.081944 -11.187475 -23.653446 -2.017943 -1.0366642 12.36709 20.844948 53.807205 11.064921 -7.288861 29.068954 3.821043 -0.91268283 -6.4542685 -1.7811766 -5.5954957 -18.375198 -27.480291 10.265493 -0.7892214 14.807832 -5.2759004 43.701656 31.168842 -14.518104 36.316055 24.23388 39.387535 -7.7889233 -15.151027 6.5236454 -11.522644 -21.383438 18.983303 -28.690756 4.4617934 38.782448 -20.350758 8.76404 12.716833 -2.069235 20.835419 -12.838558 14.205988 19.581083 -44.919403 15.107686 -6.491687 -7.9309154 -44.534275 26.927683 8.430461 -7.0200815 -28.170835 -12.282447 -14.898824 14.818323 11.580519 -2.52511 19.739813 -0.11986056 28.959759 -13.330482 -4.7013297 6.8808928 23.167194 7.050871 -4.2785153 -10.318217 29.931694 4.1320124 12.710908 -9.787248 25.05838 -0.96734345 -40.76981 -11.776075 1.9952449 18.749659 -2.4897153 -2.5377483 18.295025 20.102278 -22.19747 15.947649 -20.150303 -7.5005593 16.817526 -24.749416 -19.575775 15.610206 32.162907 42.097744 39.88627 9.559303 -2.3112822 4.9558287 13.974616 -70.48511 48.921597 36.32907 -25.505583 35.87301 15.147432 0.097084746 -41.630543 40.356865 60.443382 1.5654131 10.147609 4.257046 69.3132 44.933445 -31.059595 0.3404354 2.8321671 24.40548 52.22109 -69.43113 -19.78949 36.819313 -56.56943 10.761835 4.101488 5.495131 -54.106594 20.451078 8.538756 7.9054956 46.563713 48.281227 71.11022 -23.62304 -64.90111 12.390197 -23.020185 -22.440031 17.10586 -8.098189 53.626495 36.906704 -35.05321 4.811795 24.78037 44.325462 10.727243 4.423658 -20.670494 -7.256222 51.519947 39.821884 -17.190638 -15.585942 -17.582588 4.479499 -35.86346 -2.8955112 25.563774 2.2006238 -4.2362022 -13.373688 5.9983563 2.5940742 12.740466 42.806225 16.064701 0.29487854 3.011848 17.67619 21.882223 2.5865526 6.0372953 14.503236 -3.648918 -0.8136307 23.552727 36.42135 7.771331 -6.3730054 1.6764855 -7.9935637 8.456879 18.33516 -12.011785 5.986846 -12.668048 -29.233612 2.8387742 6.134143 3.4642353 -1.1919223 31.729193 -15.597294 -7.603046 18.114063 -18.422588 27.10464 -38.15126 -2.6948035 -26.24413 11.436188 7.5536175 13.116764 4.6390867 12.606413 -6.810011 -11.9811945 3.8631592 5.583324 31.163364 -16.345171 -33.815365 -30.535467 -10.164116 6.6718497 -1.3578968 -12.451415 9.741473 12.216119 0.8354385 -12.451468 -12.182688 17.629633 14.355742 2.5149753 -8.787268 12.320973 17.02384 8.355696 13.068531 -41.993378 -19.087652 -0.05892305 -17.582079 -36.47653 -6.53672 -0.9910887 6.70762 9.38657 23.405703 15.043161 26.171444 -10.139094 -11.4095125 -3.0067558 14.251812 5.8168764 27.66966 43.886425 -5.053231 -12.205996 21.120468 10.097282 -21.645878 16.724874 -15.264707 -6.3861456 31.803532 -19.489094 -12.409123 -13.643274 45.632565 23.866415 27.380186 -2.1253045 40.57626 3.6562026 6.072236 -37.371925 0.50178516 5.310067 21.403719 12.230546	Beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol is a polyprenyl phospho oligosaccharide that is a tetrasaccharide consisting of one glucuronic acid, one mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of a beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-).
5461115	-0.1869249 -0.046489004 0.12539715 0.7732038 -0.69891 0.039296925 1.4381145 -0.05887489 -1.1539693 1.2980475 1.0671738 -0.5703634 1.1012905 -0.6380469 0.5757588 -0.9794392 -0.72721446 -0.52148575 -0.54123485 1.8501033 -1.5392513 0.30399817 -1.7985005 -0.8610048 -0.6038805 1.3972361 -0.10739624 0.37469596 0.33335513 -1.3995104 -1.097843 -0.26275197 -0.08111812 1.6853626 0.91363657 -0.2600998 -0.2855671 0.4516608 0.7505532 0.37861323 -0.10329817 -0.48030248 -0.28298473 0.6770313 -0.75138533 0.139365 0.576735 -0.3707084 -1.1873541 -0.45451915 1.114574 -0.37669167 0.102455795 0.9438503 1.2771982 -0.083398566 0.12584585 -0.25613633 -0.16531518 -0.011721861 0.13612808 -0.26144075 0.5186152 1.4437735 -0.89358073 0.8307204 -0.2640869 0.1450031 -0.7171266 -0.31817487 -0.11082293 0.741699 -1.6672041 -0.7603145 -0.33951774 0.16033511 -0.8123232 -0.35176235 0.030568443 0.21741009 0.11928876 0.3280715 -0.178965 1.1865795 0.24005961 -0.32508546 0.116465494 0.151404 0.0019669086 0.32819688 -0.23987369 0.3681225 -0.061083063 0.4290654 -0.7870308 0.22304527 0.54485965 -1.0698855 0.5010491 0.18866712 0.6567787 0.86487436 0.30333725 0.5383348 -0.052221447 -0.765267 0.82799894 0.73355216 -0.4699152 1.4900353 0.30533582 0.0022033006 -1.093253 0.22839333 -1.247954 0.64790773 0.37757203 -0.39792356 0.28123412 0.44164598 -0.020366222 -0.42211685 -0.3169317 0.27459416 -0.19736096 -0.5092077 0.9981752 0.19477636 0.57825327 0.7816077 1.5464042 -0.9995295 -1.1341832 1.0297672 0.32842657 -0.5039696 0.40126592 -0.41415596 1.0196762 0.2681907 -0.23752256 0.7524445 0.95062655 0.76231706 1.3367113 -0.25337702 -0.85792565 1.1228197 -0.09689891 0.5295494 -0.024036214 0.10617871 -1.4084953 0.24510089 -0.60553676 -0.48939693 0.19480288 0.15813293 0.109274715 -0.9247814 -0.06648 -0.42082515 -1.0609574 0.40013826 0.40623122 -1.117512 0.9215569 1.3279623 -0.6332334 0.2612139 -0.3739993 -0.5622399 0.06276493 0.267173 0.46848738 -0.09656595 1.637543 0.2608371 0.36951524 -0.022179913 0.32747796 -0.2879919 0.58065206 -0.07188999 0.49430758 0.12999679 -1.3157597 0.31512013 0.38226905 -0.0066639036 1.3036127 1.2332458 -0.15486836 -0.5352407 -0.40155217 0.7308571 0.87316084 0.22808278 1.0596557 0.1342952 0.16475436 -0.95823634 1.3848194 1.2105563 -0.173031 -0.46881968 -0.025305301 -0.70012796 -0.24005538 0.13476612 -0.043102168 1.0615824 1.1074873 0.5489044 2.1438966 0.8304218 -1.0332283 0.9162074 0.4715644 0.86124754 0.7132448 -0.88397527 0.16655022 0.27296823 -2.283952 -0.28821427 -0.6193402 -0.4231112 -0.14705312 0.387317 0.65302515 0.8929666 -0.47044277 -0.10616024 0.5496181 0.1809007 0.30584008 0.27416185 0.1941796 0.3495682 1.2659388 -0.9424093 -0.19408326 -0.41713503 -0.7925354 -0.5817342 0.8400838 -0.83630854 -1.235596 -0.2235015 0.7489607 0.21164757 1.5866296 1.4324147 0.269953 0.75951946 0.25385696 -1.279896 -0.37310767 0.01687783 -0.05447749 0.04054527 -1.1809546 -0.663152 0.2045081 -0.1219643 1.5053501 -0.21448186 1.7896221 0.12015863 -0.73673034 0.24783516 1.6336868 0.44732812 0.38784564 -0.9827324 0.6089993 0.29454905 -0.21052364 -1.3482263 0.7667503 -0.56500256 -1.1601284 0.07180083 1.4729663 -0.41064316 -0.3651312 0.53954697 -0.07176388 0.39287314 1.1906253 -0.8028 0.27920014 -1.0342827 0.3730485 -0.63241 -0.30264097 0.5773685 1.1338986 -0.22981894	Trisulfanide is a sulfur hydride. It is a conjugate base of a trisulfane. It is a conjugate acid of a trisulfide(2-).
7225	0.3240115 3.3369727 -1.4066685 -1.9019761 0.3261134 -2.1387315 -4.2897854 2.2903597 -1.6128473 1.8610017 3.6943753 -3.5855436 0.064003766 5.412113 2.2015486 -2.6823509 1.4850081 0.1254226 -4.8860283 2.076553 -1.8443879 -1.0127716 -0.39991856 -2.2878222 -0.6381253 -0.5826585 -1.0661035 2.852637 -0.54559517 -2.4438486 -0.18437004 0.3508309 1.305157 1.9801762 0.86358386 2.2263803 1.5555689 1.1218628 0.8705593 -1.1503505 -0.37811798 1.8073695 0.45304686 -2.360936 -0.6565643 -1.0198851 4.0721564 -1.7350892 0.5193817 2.3568008 3.1121898 -0.2360411 1.1913095 1.8252051 -0.8135364 -0.21831575 -1.3875836 -2.9406111 -2.6049938 0.5840124 -0.23907778 -1.0371455 -0.09557903 1.0381087 -0.75912887 0.34704947 -1.2853129 1.0761065 -0.75212014 0.9167042 0.22035302 -0.08589945 -1.7582608 -0.37644017 -1.0236231 -0.18048303 -2.6644793 4.1261525 2.6957035 3.0575264 1.0685503 -1.7813491 1.9890046 0.56847894 -1.7024504 0.11493402 0.7458713 -1.19638 3.2151506 -1.8077785 -1.3423438 -3.4953291 -0.13472886 0.0068937913 0.79997945 0.5902924 -0.4990199 0.43165424 -2.138622 0.40934253 -2.0813708 -3.510188 -2.1340406 -0.86318237 1.8938311 1.0813664 0.68819773 -1.7441897 1.1208826 -0.111040376 -1.665526 -0.80527997 -2.4024403 -1.7783889 3.921297 -2.6352034 1.7183694 0.73470855 0.766344 3.5621955 1.7992073 0.15832709 -2.7617495 -1.6442521 4.244768 -3.1662848 3.1864648 1.7110574 -0.6343256 1.0092965 2.1330237 0.86940265 -4.1806 1.2352611 3.635425 1.8473804 -1.0145215 -2.6317205 0.67642325 3.632923 -1.2925864 -1.4414707 -0.96756506 3.1352704 4.929551 -2.1198518 -0.5467595 1.4215454 -4.0159545 0.03126538 3.9604948 -2.1139207 -6.5462894 1.1910554 -1.2949177 -1.0890794 1.1362182 0.56271386 0.5458344 -4.989465 0.21198061 -0.5724733 -2.2386956 -1.8404264 3.5851958 -1.0085678 4.978882 2.394773 -0.6079344 -0.9311195 0.30332333 -0.73824865 3.2035265 -0.4936626 1.4026537 -1.1518489 2.216071 -0.29159778 -1.6467463 0.8436086 3.1320171 -0.4517399 -2.2102597 -0.5661923 1.7180614 0.3014077 -3.5947552 2.0333407 -0.7282088 -0.651596 4.2430434 -1.4181013 -1.705266 -1.2994909 -2.5116644 -2.010317 0.3431333 -0.9590653 -0.6086338 -0.7498771 1.0208744 -3.94441 0.07154666 2.2365787 -0.2902415 0.4565658 0.026011854 -1.4166946 3.7340508 1.5104927 -1.0181234 3.9212923 1.5573437 2.1865113 2.2188835 1.8671587 -0.07455748 2.816937 -1.6576352 -2.073507 0.9212833 -5.882389 -3.2272193 -2.435928 -3.726708 0.2802277 4.60658 -2.5911286 1.8066858 -2.0809145 1.0283685 4.992484 1.7330005 -1.8201401 -1.4987636 -0.26678914 -0.883527 0.8449365 0.41884035 -0.8805142 0.9163194 -3.4284978 -2.8787494 -0.21550047 -0.33123782 -1.1373535 2.201728 0.25063717 -2.3828144 0.94760823 0.15215756 2.819398 3.0277112 -0.82733357 -1.709794 0.4407034 1.7200277 -1.7905934 0.08190608 -4.730752 -0.8211738 -0.91830057 -3.2672777 2.9413605 -3.5641148 0.1376469 -2.344701 0.1787232 -0.0023942888 3.1975272 1.2085487 -0.5301303 0.9784782 3.4273818 5.3403716 -2.7167804 2.619632 2.499378 0.39471865 -0.43256158 -2.90413 -3.2699227 -1.4659888 4.0974293 0.9687786 -0.7889114 1.8949585 -0.5244007 2.3164773 -0.5791727 -0.033734426 0.5845326 3.032868 -1.5459795 0.95542717 -2.2099504 0.35083497 1.04218 -0.6930733 1.4205036	2-methylbenzoxazole is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a methyl group at position 2. It has a role as a fluorochrome and a flavouring agent. It derives from a hydride of a 1,3-benzoxazole.
15789308	3.5002105 4.426608 1.8483425 -6.2393103 0.49641478 -3.1564448 -3.8064404 4.3811564 -5.6880913 4.5498257 6.5556965 -6.5263367 3.1159623 -2.0259984 -1.4446039 -4.1926 1.0789495 5.6465325 -8.306257 -0.46421534 -2.977161 -1.837891 1.0401347 -10.445997 -2.951015 5.1910133 0.25757557 8.436766 -5.6180277 -5.4115133 0.8201139 -4.6204643 -1.8251086 5.2408566 7.583734 5.0119853 -3.5793974 11.513692 -1.0676627 6.0984325 -1.0269706 -6.9743357 -0.7228553 -2.8405182 -8.400363 0.3379889 -1.9894794 2.816094 -0.9606712 5.215481 6.606359 3.415047 5.2870746 5.476584 3.3398633 -6.5619273 0.80596745 -1.9336348 0.1775617 -2.6765597 -1.4803941 -9.42509 -0.29669434 11.974169 5.444072 1.1996429 -0.2891703 -1.5967379 4.4095974 -2.4721797 0.12241429 -2.2126083 -4.6368923 4.7779274 -1.6708279 1.0781732 -1.7477133 6.382972 1.9518598 1.1832713 -5.7146664 -0.50350004 0.6635864 7.1793404 1.5697696 0.072984114 2.0594707 2.2953334 11.3084955 -6.5613427 2.4419003 5.9623556 5.992987 -0.883619 0.41656333 -1.030531 2.0143027 0.073362835 5.6887307 5.670627 3.8747768 3.0622132 -4.3894987 -0.45005125 -8.707127 5.2047653 1.9528428 -0.14167476 2.9981885 8.329049 -3.9391942 4.173055 -8.605062 -2.1454575 -0.23685764 0.5650801 -2.408397 4.311108 5.581318 8.024256 10.758388 2.2632737 -3.0072296 -0.5656786 4.56103 -14.465236 6.5009513 9.869756 1.154211 7.3530903 10.671346 -6.5785446 -3.9426935 4.3316054 6.6142063 -1.9564415 3.8567715 3.2032807 11.526688 1.5419583 -5.799668 1.5508884 -0.48711666 3.6030478 9.124946 -14.345006 -4.494118 9.035212 -7.8025475 1.4671824 1.1860015 -0.16858725 -7.1590095 2.7899215 -4.103601 2.9674988 4.295396 9.309516 13.938173 -1.6846579 -10.6209135 2.8409717 -4.9368234 -6.326692 7.024893 0.8165574 4.9641414 9.598211 -5.3886285 6.6430225 4.3042383 8.183193 -1.5665828 2.5231605 -2.1959157 -0.3598076 12.122856 4.647896 -10.2992735 -10.07483 1.4140751 1.8395444 -4.19453 1.2461859 6.581241 3.7955482 -2.6722758 0.5875066 3.8918614 7.3803263 1.0456519 11.7227125 -1.7417865 -0.89681697 0.8097342 1.3308191 2.523441 5.7259994 4.710177 2.4498749 -5.397285 -0.4518382 2.5778735 2.8642206 1.1173807 -6.15045 0.8531227 -0.03159467 0.70363885 1.0936134 -4.817072 0.018438391 5.694858 -9.026979 1.6177917 -1.5135279 -4.96124 -3.2722163 8.030752 -2.696595 -3.2955809 6.7276053 -5.72432 4.647036 -16.70906 3.3058383 -4.9321475 0.20176244 -5.3232265 5.3535194 1.9526203 1.7130673 -3.6940224 -5.381804 1.0312967 1.7011266 10.600493 -0.96380323 -4.2340317 -0.9799095 -1.5048739 -1.8563441 3.504416 -1.7210749 1.355046 2.9680781 2.4850562 -1.6036603 -3.8260472 7.9870195 5.826204 -1.0752302 -1.1830113 0.50446147 2.150193 -3.416078 6.136419 -5.773762 -6.057178 -4.47019 2.1346247 -4.6432085 -2.599551 -4.4275436 4.9313927 0.39093477 0.9340025 -5.338357 6.941231 -2.3234358 -4.4150815 -4.07153 1.9666948 2.5815945 0.08764981 9.95999 -3.3097177 -2.7506955 7.2985144 -4.186233 -5.675971 0.54005194 -3.4242563 -1.1074418 7.4753585 5.234608 2.4071178 -3.2448614 5.8273063 6.2114534 7.3001013 2.944021 5.5191803 -0.20156549 4.1783667 -5.1399884 4.8680434 0.21719335 2.2349675 4.5857186	Ethyl cis-vaccenate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of cis-vaccenic acid with the hydroxy group of ethanol. It derives from a cis-vaccenic acid.
448042	1.6349475 4.0982256 -2.5647616 -4.7491145 -0.31614923 -4.0372853 -4.8773346 1.6238576 -3.198814 2.5599203 3.0388541 -3.6934562 1.1731528 2.1499689 0.13456987 -1.0869265 2.0831892 -0.30156398 -5.1813016 5.0840654 -5.9835525 -2.3571105 -3.9895043 -3.652226 -3.2913735 0.041474365 0.28503737 7.4465165 -1.7629542 -4.6514134 1.4361175 1.2587895 0.96789026 3.594283 4.0748453 1.0329714 1.6148156 1.766213 0.057008244 1.5035021 -3.7384682 2.0274978 5.0292277 0.47111022 -2.8637996 -2.502671 4.492449 -2.689797 -2.595718 2.7058473 5.519482 -0.0041328818 2.124757 0.5673831 -0.53134143 1.4316885 1.2325935 0.9418098 -3.1519694 -0.74665076 1.8323982 -2.6687639 2.2783115 4.4618583 -3.5055337 2.4733212 0.90360063 0.9111916 -0.18875602 0.5225419 -1.685944 4.6465826 -3.594661 -1.0824423 -1.6397398 -0.76968676 -3.1254592 4.0783744 3.0273366 5.56761 -2.7376158 -1.7252214 0.76914144 3.8364792 1.2820272 -4.6147795 2.750971 -3.137122 7.85801 -2.4817753 -1.4184027 -3.7089932 -3.1014986 3.202763 -0.9018885 2.489763 -2.1399624 -0.30189562 -4.810877 -0.24003491 -0.2253298 -3.1252575 -4.591465 -2.4388242 3.5020583 -0.02862908 -3.5031517 -4.1259727 -3.6036386 4.524816 -3.5666194 -3.1310773 -0.2613052 0.31338704 3.9773748 -4.8234477 2.6428099 3.135273 3.1534803 4.751878 -0.46523875 -1.2819443 -3.3880117 -0.09045291 5.483925 -5.5527606 7.643642 4.681804 -0.031659357 1.9788901 6.1046805 1.4104306 -7.3673077 2.8345542 5.3843727 0.5562864 0.32737848 -1.3858619 4.3526344 3.2737205 -0.24214412 -0.071591586 0.83255875 3.0277076 3.345497 -6.051535 -3.100395 4.439344 -5.647372 0.9559535 3.0878725 -1.9959474 -4.6518545 1.8857464 1.3555831 -2.9962893 2.6039326 1.1715276 2.0474412 -4.665526 -3.2056923 -1.1693106 -5.7216125 -2.5012138 -1.9621055 -5.5714664 8.472853 1.8130126 -0.9525199 -2.8975167 -3.6612482 -1.8463548 3.720448 -0.31340623 0.7154677 -4.044927 1.1993928 2.8755836 -4.721587 -1.1208364 4.212347 1.2450691 -2.4674742 0.8046466 4.5410237 0.9522469 -2.1070845 0.6022349 -0.9543672 2.2677903 8.429927 1.4516813 1.6849158 -4.3989024 -1.8471903 -0.32109916 1.9107523 0.5681585 1.7930263 -0.11383511 2.1470366 -4.7756486 2.5173042 3.213994 0.7791187 4.060258 1.4578614 0.8068385 2.9866772 4.64699 1.0760909 2.617503 0.34563112 2.205474 3.2749636 3.2626748 -2.567698 -0.7793646 -1.7887539 0.62413 4.4470367 -5.459548 -5.1826143 -1.7710532 -2.693858 0.72893965 1.0524429 -2.2806957 -1.0111015 1.8400961 -2.9569092 2.7018363 1.7855157 -2.4439714 1.210573 3.6457224 -0.2627839 1.8117318 2.5011504 -1.3931713 -0.71838516 -3.6847467 -3.1167533 0.65711045 -1.7776912 -1.9280858 2.5115206 1.4516237 -4.1828256 -0.7855092 3.2700574 2.5645845 4.0238447 1.0433793 -2.975298 3.9343982 4.913201 -4.119474 0.011523992 -1.753865 -3.0691323 0.13596345 -3.6020267 2.122796 -4.059616 -1.6075314 -0.82525635 0.68630517 3.8738053 1.9899094 -2.5057423 -0.74471915 0.65086925 3.7592478 7.739638 -5.4703593 0.77233213 0.22557306 -1.7751124 -2.314139 -5.9292936 -4.974049 -1.50863 3.5788386 2.4638283 -4.958155 -2.4243119 -1.6408563 3.1724076 -1.2447476 3.5262966 -0.622951 5.970875 -2.5677729 -0.2639005 -6.377473 0.8531222 -0.32812953 0.23848277 3.4437413	Y-27632 is a monocarboxylic acid amide that is trans-[(1R)-1-aminoethyl]cyclohexanecarboxamide in which one of the nitrogens of the aminocarbony group is substituted by a pyridine nucleus. It has been shown to exhibit inhibitory activity against Rho-associated protein kinase (ROCK) enzyme. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a monocarboxylic acid amide, a member of pyridines and a primary amino compound.
70697821	2.7681644 6.7260447 -4.521914 -1.000988 -6.884067 -5.5856233 -7.07452 -0.32227665 2.4070466 7.0624075 5.8511944 -3.7003584 3.1802096 12.332611 2.3415008 -2.6099858 9.262323 -3.3320975 -13.253964 6.9840364 -1.2687565 -8.364681 -7.4315243 -2.48738 -7.67603 -1.4176569 3.1049464 13.656738 -0.5885327 -4.0972033 1.465228 -3.6173098 -0.08355895 7.6193953 9.662946 -0.041208982 1.1165266 4.3098826 -0.032452434 -3.0117402 -0.6679853 5.4666324 5.354763 -3.708942 -0.6490378 -10.364504 1.125811 -3.9673064 1.2135602 5.4962177 9.469623 -5.570031 4.6512184 3.255901 4.5000815 4.1296806 -4.1420674 0.526395 -1.6373999 -0.33377454 3.3130357 -3.607765 -4.7914443 10.859882 -3.034609 1.0576347 3.6125543 5.1040645 3.8734245 -0.83714783 1.3007183 2.7643328 -6.531029 -1.1795492 2.394539 -1.4481443 -10.293051 10.308791 5.901779 7.925976 -4.9341626 -1.118214 3.2407715 6.7946334 1.2832704 -5.106261 0.7915715 -5.684112 10.906876 -4.8583817 -1.5063481 2.1085339 0.34872937 3.886214 -4.206615 0.51461416 5.0884476 0.78642416 -1.5261159 -3.3537529 4.65688 -8.299728 -8.564076 -0.5547154 4.0831575 4.1094575 -0.3202953 -6.4977813 -0.91888326 2.6275852 -1.3083912 1.1922312 -2.5273376 -2.9169385 5.0069485 -3.3877208 -1.4500889 0.22642425 6.641654 4.6041126 1.3849145 0.42991102 -0.907781 -3.8179417 4.977798 -11.456437 10.343251 0.08286485 -2.930973 6.9375687 3.8649216 1.5459974 -10.736169 5.8389993 11.4034 1.2955859 2.5637424 3.5431194 7.6647573 10.751485 -1.4575776 -2.397709 -4.085352 3.9603562 7.794653 -9.212146 -3.3657901 4.986661 -7.4254704 -0.84892213 -1.5424508 -0.8254826 -12.453335 5.414278 4.595441 -1.9575269 5.423819 6.346906 4.1799765 -6.877571 -9.005648 3.505414 -2.710187 -4.1482453 -0.60946894 -1.0319107 11.548581 8.025743 -8.772629 -2.6596358 -0.46677652 6.257417 3.1224542 1.8489056 -3.0281332 -2.1443977 4.8533196 8.524613 2.1630569 2.8686283 -0.07819034 3.0669494 -6.990064 -2.809474 1.6103816 -2.7860754 -9.465874 1.6835487 4.8382406 1.3837756 3.5872707 4.46068 1.4897203 -0.5435994 0.096796624 0.93974984 7.3070526 -3.1325307 4.3738184 5.2360115 0.66628206 -4.684534 2.647739 8.733963 0.7004586 -0.48793966 3.1045563 -4.695236 5.526249 4.2802324 1.649629 1.07438 0.1663157 -6.2476983 0.3938254 3.6052055 -0.09485461 -0.9178271 3.0909255 -0.30247086 2.1118207 -3.6095207 -3.1834426 5.3723793 -7.233933 -3.249116 -1.2687979 -0.6402647 0.52570045 2.7787385 5.4486446 4.7986894 6.057732 -3.6899824 2.3153896 1.242247 1.4663534 -1.6310309 -4.804891 -6.731439 -2.1295028 -3.1134074 -4.5256333 -1.974957 -1.3886248 -3.4073806 0.52860117 -1.4779643 -5.1715302 -5.917874 2.11843 6.2667637 -1.3884685 1.6211985 2.322621 3.9389415 3.5466015 -5.131424 -0.23955956 0.20935853 -4.392416 -1.5450268 -4.268173 -4.30085 -7.092064 -0.79974705 2.0432138 -0.0175815 2.0086937 1.5848656 -1.4262478 -3.7830284 0.27097315 6.8533244 3.2041333 -5.46296 2.5018208 5.5853233 1.7212043 -2.286902 -13.964748 -0.44184452 -5.3414936 6.2142177 3.094946 -5.6960387 -6.200416 -0.031535134 5.3369284 2.7498517 2.3613262 -0.67484546 11.220626 -0.047014657 -1.6082951 -11.323499 4.78965 -2.3945448 -0.6924658 7.687797	2beta-methoxy-2-deethoxy-8-O-deacylphantomolin-8-O-tiglinate is a germacranolide isolated from Elephantopus mollis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cyclic ether, an enoate ester and a germacranolide. It derives from a tiglic acid.
21223	-1.9953536 10.475473 -7.869326 -4.6256685 5.271148 -21.15234 -17.82945 9.712861 -13.532562 16.823751 20.922663 -17.97993 0.17276394 15.474047 16.924124 -13.337182 -0.9740141 2.3450582 -22.93904 8.052978 -19.157366 -7.4267087 0.3251124 -11.629925 4.6398435 -0.8851783 -3.9499068 13.778842 -9.662213 -14.474311 -7.43149 -6.0402694 0.19272849 10.766569 -1.9897702 11.624184 0.4874445 11.192649 0.08162605 -1.7331142 -5.1420355 0.09945013 7.7948904 -7.6341414 -6.2675633 -2.1208591 21.952162 -12.336446 -11.233218 11.539099 18.786037 2.8952417 16.749825 12.509136 -3.408265 1.8537331 -11.099077 -10.581419 -13.434412 -1.9300301 9.130411 -3.423536 -3.9914045 -2.6582263 -5.522313 6.6471534 3.4348545 1.223646 -2.0835686 5.213954 3.2582803 -5.297782 -5.877506 3.301681 -7.1132603 -8.355662 -8.652332 13.973784 21.045948 15.440701 10.597489 -10.289279 -1.236735 1.9521327 -2.0033712 -4.2658362 -0.31901163 2.3411896 16.267153 -0.97743946 2.4064648 -10.658308 -6.7864356 -0.6297472 1.884917 5.998365 11.078486 -5.2625313 -13.476337 3.3670683 -15.480684 -6.0372663 -14.725069 -0.050177872 6.1437597 1.1496043 -0.7605316 -13.338425 6.2715254 7.0863237 -23.43118 -4.54397 -8.815331 -8.584386 11.787251 2.276359 10.379436 3.5899913 -4.043603 20.282375 13.479013 -7.492093 -12.626223 -11.183518 20.633266 -13.312996 13.93795 10.232428 3.3442104 9.189187 16.046658 -3.2447858 -12.733666 5.0345993 7.5397024 7.2633386 4.157369 -15.283037 1.3669175 8.445098 -10.851643 -0.8515723 1.1214561 2.8882587 25.155151 -6.9245296 -5.4108076 5.3910065 -9.023429 0.36363858 22.291101 -21.8027 -18.177277 -2.2356038 -7.0455356 -3.326448 8.1824875 -3.1360579 2.1869938 -7.347365 0.894747 -1.8309019 -14.472365 0.24508166 17.719303 -7.2513394 18.847609 8.282492 -14.778292 -6.431072 10.02237 2.0994914 14.312098 0.23595949 9.43454 -5.3168697 18.009548 5.573255 -14.31274 -0.8254678 15.645274 12.565215 -13.92676 -6.5022116 6.779073 5.5306807 -18.347519 14.563646 -0.48870233 1.0032046 16.77059 3.3446155 0.9802087 1.9552534 -13.354729 -10.629569 13.3207655 5.0793967 -3.0134773 -1.3421069 -4.2958045 -33.870636 6.813588 11.047064 3.4193394 6.5861597 3.018128 -4.0519342 14.366589 13.284756 -13.9249 21.627466 6.631399 3.9493268 13.773133 0.56934166 -4.680567 3.8524625 -5.683964 -10.261433 1.2276492 -21.8431 -19.483015 -4.3503647 -12.150465 -4.2525682 18.769768 -4.186317 11.504199 -6.6043615 7.7849383 28.154678 4.9433675 -5.1015053 -2.7138834 3.5575519 -1.4072416 0.0018030964 0.80979776 -5.931682 2.1083074 -11.073447 -7.8416567 3.115099 -10.070962 -4.4817796 18.006628 -2.342947 -14.223526 5.022488 2.1176832 17.43298 14.101098 0.15760715 -14.30831 -2.9545279 7.8868394 -4.3715615 1.7956532 -17.557283 4.057972 -7.4525375 -7.062558 10.233672 -12.789588 -5.1289697 -4.7282143 4.1664925 2.873083 17.284405 6.007208 -5.662431 3.598384 23.233603 27.337347 -12.339078 9.719686 11.9415455 9.832584 -4.644165 -17.955105 -17.54853 -10.041077 21.287863 20.4904 -8.445078 16.202805 -4.124897 14.310545 2.6029382 11.965046 2.5566344 17.068136 -6.568802 5.4893994 -8.108831 5.033921 5.501984 8.576957 10.18661	Acid green 5 is an organic sodium salt having 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-sulfonatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate as the counterion. It is the standard dye in North American for staining collagen and is also used extensively in plant histology. It has a role as a histological dye. It contains an acid green 5(2-).
53262824	-3.8796885 5.041324 -2.414462 -3.0534437 -4.7516475 -6.3055573 -7.3094215 0.16053843 -2.6308174 5.834364 8.839607 -8.288489 3.45572 12.188264 6.094515 -1.5285525 5.847002 -0.547732 -13.579023 5.7505484 -3.0425138 -6.2013903 -1.3398682 -4.948565 -3.2589023 -1.3694627 -1.3591322 11.377636 -2.900216 -5.3080406 -0.572896 -4.0050497 1.8279767 6.07095 3.1663833 5.404886 -1.1373627 4.6791077 0.6008116 0.677632 -0.82231784 1.7203223 2.1110334 -5.8358874 0.34263957 -5.253831 5.04547 -5.1917734 -0.5907457 4.874975 7.7567096 -2.6047974 3.9048414 4.089314 -0.07989974 3.994521 -3.723669 -1.7962292 -2.5068345 -2.6671257 -1.2852643 -2.8282437 -4.0805945 7.0781364 -1.0055585 -1.3573551 2.7237618 1.8844954 0.80374867 2.5324821 2.8362832 2.35602 -3.4749813 2.179882 -1.2434636 -1.7430251 -6.739056 9.77898 6.555955 9.157738 -2.0526128 -3.5879598 0.57139933 3.708517 2.095655 -3.3443472 -1.1879306 -3.5068803 11.538146 -3.2195334 -3.0469127 -2.283952 1.9450128 1.8527956 0.44120628 3.9988348 2.300036 -0.46269882 -4.144101 -0.67999434 0.9752015 -6.768217 -8.024362 -3.5799274 2.4095776 1.971267 -0.15870266 -6.7623444 0.58727556 3.3139908 -4.389923 -3.377519 -6.799855 -2.4972236 4.7482367 -0.5712299 0.5115561 -1.0367868 1.7161831 4.59579 2.2053578 -0.35455966 -3.4120827 -1.099402 5.771277 -8.640734 6.0906796 4.6928477 -3.723346 2.7000964 4.0679455 -0.7388987 -8.948833 0.48046508 8.46896 3.2043757 -1.3340434 0.042227805 7.236232 6.162538 -4.7138987 -0.92907536 -3.3350224 3.4646764 8.499438 -9.292545 -3.581137 1.1715988 -5.410689 1.4025643 3.7440739 -3.6838675 -14.154519 4.7230897 -0.33546147 2.617997 4.508552 3.5815787 2.601656 -6.722794 -3.4470398 2.8766828 -1.7197921 -4.1944385 5.3886876 -3.2414968 9.315399 6.0589986 -4.7159104 -2.2914548 -0.052107945 2.8431997 3.3764687 -1.6348315 2.0921013 -2.572932 6.20043 2.6512463 -3.9868338 0.27566767 3.936981 -0.47598708 -7.766695 -3.0210984 5.1124644 -1.7762738 -11.473133 5.3418093 0.70366406 1.9305217 5.7130837 2.25636 2.0595844 -2.655038 -2.452609 0.42225915 7.194961 -2.418581 2.0822604 -0.32495147 0.13170272 -5.7580853 3.3323872 4.2581897 -0.16668352 -0.27596164 0.6248019 -3.6029177 5.9217186 3.2762282 -0.88015425 6.4970045 1.5593082 -2.6011546 4.9577456 -0.3226255 -2.916824 3.1549304 1.841359 -0.23952226 4.251061 -3.6061165 -3.6124551 1.588141 -9.754293 -0.41466033 5.221735 -0.99399835 -0.5647451 -2.5998235 3.4674544 8.028629 2.2366185 -6.9100313 1.1980144 1.3870013 -0.83879334 -1.297363 -1.8071356 -5.1166077 -0.7302252 -2.2457979 -2.335871 -1.705362 -1.1463008 -2.8545537 2.045806 -1.0234097 -4.403043 0.34358656 2.0563753 5.0096726 2.8524003 0.9913632 -1.9715002 -1.2311199 3.4934525 -3.0089319 1.3877039 -3.9040315 -2.2625134 -5.5589204 -5.8448825 2.0069005 -4.901127 0.63047886 1.6159434 1.0163878 1.270568 1.7574364 0.35077012 -2.9728954 -0.54640466 9.381184 7.0382977 -3.4681582 3.7078292 7.486165 3.2924094 -3.6287913 -12.3466425 -4.239916 -6.91772 6.4145136 6.136522 -3.5948768 0.61767083 1.6032038 6.0929008 0.7568779 3.008149 1.9723912 8.703668 -2.113733 0.89343846 -4.6548343 3.0623968 -0.3680372 2.009225 6.5973134	Pterolinus H is a cyclic ketone that is cyclohexa-2,5-dien-1-one substituted by a methoxy group at position 5, a 2-oxopropyl group at position 4, a hydroxy group at position 4 and a prop-2-en-1-yl group at position 2 which in turn is substituted by s a 3-hydroxy-4-methoxyphenyl group at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a member of phenols and a cyclic ketone.
14409364	-2.724529 5.1229267 -0.26480445 -4.3444743 0.70447075 -8.288148 -2.8909512 2.8900466 -3.5745249 0.5457808 3.8380263 -5.4388766 0.89478993 2.3985786 1.1764603 -2.1219027 0.8078911 0.8612434 -9.351002 5.710778 -6.010047 -3.8709357 -1.6890807 -5.6193957 -1.1476371 0.19498153 1.058968 3.6142416 -3.1855319 -5.0441413 -1.3273009 -2.90157 2.5446677 2.6717205 1.8476387 4.3098955 0.5600517 4.2913523 -0.12329364 5.0177107 -1.949472 0.6826622 -0.20055683 -2.2158039 -5.4235134 -1.1866487 3.1298215 1.6261092 -2.353994 5.109054 4.9779882 1.9641078 1.5637865 2.9665813 1.2807202 -2.212532 0.33690548 -1.874153 -3.133236 -1.8825606 -2.4538827 -1.3521312 4.0950494 2.9609509 -4.8802133 4.4142027 0.5417214 1.4941514 -0.9307678 1.7943921 -0.15923122 5.4123287 -3.6115155 -0.5572907 -2.9548812 -0.060001746 -3.9734116 2.155314 2.2476737 7.7124243 -2.6117911 -2.6363063 -0.13097095 3.1106212 0.7757466 -1.6307566 2.8689392 1.5748515 5.0718174 0.10998465 -0.8798208 -1.9909883 -1.8604014 2.7566307 0.07837468 1.6356764 -0.51249295 0.12761539 -7.4210043 0.16046865 -0.08022563 0.21853572 -5.1787395 -4.531616 2.6150088 -2.582687 0.861063 -1.7740266 0.019239757 2.2389832 -1.9421663 -6.320854 -4.874711 -0.44952923 4.579909 -4.135058 4.430387 3.386463 2.3977554 6.3224792 1.7356205 -0.6457889 -6.928917 -0.30255458 6.141199 -5.8163095 6.0322857 7.414641 0.4085993 2.0747712 8.971067 0.8139848 -7.0298767 4.653786 8.045255 1.1276997 -3.0596607 -5.164241 7.1190276 3.8086226 -3.0288062 -0.6434212 1.9016047 5.930215 11.3495455 -8.022627 -1.5247087 3.2202015 -6.956578 2.6690965 6.445154 -1.6599929 -10.047061 1.8099481 -1.2109431 0.5696054 6.7870765 1.6668652 4.290633 -6.0188775 -4.321406 0.6420088 -3.0611272 -6.045646 3.6821327 -6.3539143 10.400142 2.7682502 -2.465324 -0.89902145 -2.869425 1.8774351 4.686953 -1.5076686 1.4326684 -3.2331808 8.597773 4.472087 -7.0496373 -7.2901583 8.080291 -2.7026892 -4.9714074 0.7782545 6.5311294 1.0070747 -4.695269 2.0758386 1.2612685 1.755776 9.110286 2.6277523 1.1956421 -3.8758864 -4.7291303 1.4358977 3.5920691 1.0143418 -0.64692235 -2.9474971 -1.6321824 -8.270161 2.9841852 2.2227802 0.121760085 -0.13157898 3.0869224 0.27916825 6.054546 4.398424 0.38691238 5.51805 0.71209615 -0.18859902 4.664117 2.2630157 -5.7459683 2.1256864 1.9445535 -2.3757904 0.265714 -1.7370635 -4.4622784 0.7948873 -9.28781 0.509629 0.1997495 -0.4813029 -1.5828396 0.8306867 0.6112025 5.5078135 -1.8673464 -2.2655082 -0.5039567 0.3488298 1.63137 0.18115142 -0.36995462 0.04220818 3.0395026 -3.2948518 -2.1930053 -1.2057383 1.6904836 -3.9335923 0.07139264 -0.37123117 -3.7322907 3.926326 4.5409603 5.3731356 0.18558916 1.3101699 -4.845486 -0.01183939 5.981495 -6.7826657 2.3065476 -2.5389109 -0.64941967 -4.687415 -3.4032555 1.5287546 -2.6713727 -0.5735717 2.683296 2.5364118 3.4569516 -0.884382 0.0808347 0.15043224 1.4364028 7.2959332 9.735127 -2.2496915 1.9895445 2.07641 -1.9959867 -2.2702837 -5.3179564 -4.713127 -3.6577854 4.9447603 5.726789 -4.0616727 3.1038759 1.068206 5.230496 -1.9011765 6.7382035 -0.44344062 6.5009785 -3.9794638 0.20171395 -3.924236 0.69880784 0.41199362 3.692217 3.5313776	Ser-Trp is a dipeptide obtained by formal condensation of the carboxy group of L-serine with the amino group of L-tryptophan. It derives from a L-serine and a L-tryptophan.
9961363	-2.9532306 12.824916 7.7056723 -0.07781422 1.3148804 -32.956497 3.1977713 -1.0378182 20.395615 6.408075 -2.0606482 -9.226907 -16.608387 13.703593 8.677608 -4.6121078 8.789904 -13.166728 -39.85211 18.600466 -8.945193 -22.583792 -17.574251 -7.9368277 -15.516135 4.284551 2.85746 9.212513 2.8561316 -8.101252 3.4381232 -2.0514936 5.281658 13.901291 28.704374 -1.3350059 -8.477732 15.830916 3.4060657 -0.5003519 -19.464546 4.7942386 -3.7026494 2.2609417 -4.292441 1.2680078 -1.6367114 11.618867 -1.5263754 33.876312 10.633703 -4.9089108 15.782377 0.8107626 23.590483 0.8547554 -6.911863 14.731759 -6.2765727 -3.3095827 6.0612273 -12.41346 0.37545705 8.990694 -8.627399 -1.7989401 5.4701195 7.4103274 -2.7255683 -13.478138 1.0775297 7.813518 -12.9081955 7.7482343 1.4945023 -10.764748 -25.415743 19.279572 -2.715137 3.057198 -11.848807 -11.496434 -7.9159904 3.7347429 7.619785 -1.8535136 15.786265 4.42183 11.525041 -6.1528225 -0.72699094 -1.8719753 -1.2946856 2.9150052 -1.336434 -9.361724 13.024199 6.1188827 0.04943697 -5.7578216 14.708302 -0.85988986 -22.019598 -0.26446077 15.926317 7.793752 0.09621611 4.6103115 3.3390965 5.423632 -10.873136 10.86432 9.082271 -4.570555 23.84117 -15.662413 -7.991629 7.004739 17.035805 12.874714 16.178808 5.3934555 -20.285938 -5.726051 8.693702 -31.388216 23.912643 12.150272 -20.479832 12.092565 -0.9688283 5.7257137 -17.210846 24.46628 34.97885 8.226694 9.964872 -5.4195943 22.412794 21.522411 -14.606801 0.8826361 7.75216 5.8849473 35.686394 -9.690501 -13.555618 24.937141 -20.499651 4.602424 16.171011 6.652621 -15.024206 5.123371 -0.99641454 11.102664 29.755754 15.903542 30.62675 -6.761364 -27.957138 2.224455 -12.817649 -0.6791207 9.373082 -3.7660222 46.522453 10.704344 -15.379514 -0.6245972 12.469879 17.683905 13.0342245 -5.2583923 -5.117986 2.6165621 18.700722 18.06456 -3.9357371 -1.2459052 -18.406136 3.9581413 -15.898883 -0.53927976 1.7786124 -6.9686713 7.3057547 -14.57289 5.1446257 -2.5169497 10.00444 8.729272 2.9579327 11.7399645 0.8580707 13.237677 2.2417865 1.5262408 2.8872228 3.4446874 3.3055415 -1.4865925 9.11492 20.938547 9.643394 -1.6904619 -5.5586653 0.96364945 -0.49356186 13.987791 3.7842927 -3.4505258 -13.688565 -6.745459 -9.260906 12.679596 -2.9914997 1.334461 8.055071 -11.876142 -4.576685 -4.3010306 0.796154 15.649621 -5.801344 -17.049202 -15.667813 3.5241401 9.086023 6.0385585 1.3646517 4.1056604 6.094037 4.3634315 -4.9989223 1.218376 19.175863 -0.953997 -21.941769 -9.612536 -7.0578084 -4.1375575 -1.8006886 -2.140705 14.375237 4.960297 1.8838838 -11.522267 -3.614834 -3.3691833 5.003095 5.1831913 -11.665531 8.9950285 12.766243 14.307692 -0.7316272 -24.485895 -11.813804 6.5848794 -13.009221 -10.223436 5.2553124 -0.6763714 3.1598206 -7.4093366 12.271294 7.381471 14.716239 -2.0117643 1.7520554 1.8333511 0.4583402 0.53565496 25.480259 24.43729 -1.2333455 -11.379482 11.2668 9.939504 2.8483264 -6.273565 2.2248704 -0.68142384 16.214691 -14.3807335 -10.248851 -7.757 19.869768 6.382077 5.28846 -8.240838 28.012623 -1.452858 7.5964446 -22.294195 -2.9308352 -6.5881705 13.141099 5.94512	Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp is a tetrasaccharide comprising four D-mannose residues joined by beta(1->2) linkages. It has a role as an epitope. It is a (1->2)-beta-D-mannooligosaccharide and a mannotetraose.
194573	0.15429297 6.1256247 -0.7599987 -4.2856965 -3.0231156 -9.857581 -1.2484891 3.4686043 -1.0630542 1.9844794 3.1432176 -7.559289 -1.4878271 0.3092655 -0.56112725 -0.27646145 1.7812567 -0.30401412 -9.787347 6.4363055 -7.374604 -7.398278 -4.275955 -8.520853 -4.0974364 2.8230882 3.5782382 4.997356 -3.7891955 -5.0319247 0.08967349 -2.8249276 1.2670242 7.4879775 4.763182 5.536896 -1.056443 5.144116 -2.2101746 6.844947 -5.962034 0.2728594 0.8443967 -0.32196027 -5.3620205 1.584402 0.9280923 1.8585048 -3.0256805 7.0396285 5.1725273 1.665137 1.4264574 3.6822634 4.6087303 0.75523543 2.361352 4.031926 -0.43894455 -2.2963986 0.48971012 -6.143997 4.3655047 7.4066253 -4.1408043 0.65377223 4.2640195 1.8386061 0.038606055 -0.054529794 2.5783265 4.65706 -5.051576 0.53219104 -2.0612068 -2.4873254 -4.2989407 3.9081748 2.2828689 4.9755516 -6.739324 -5.3585606 -0.6671151 5.458689 3.4643185 -6.3175263 0.66279817 4.5691266 8.251515 -1.1213888 -0.20670664 -1.62626 -0.7060891 4.4693074 -0.5239111 4.1307573 -0.75045484 -1.2193155 -3.8023152 0.7123698 3.7713943 -0.0605846 -6.479809 -4.5483108 1.5980902 -1.6188565 -5.886866 2.4517624 -2.3135765 5.214738 -3.2667854 -3.7862737 -3.5055957 0.13692367 4.8731313 -5.693287 -0.6992763 6.105672 3.7912707 6.6410613 2.4319222 2.0285394 -6.6515903 -1.6485306 2.2784388 -5.0613885 8.983671 8.865688 -4.605949 1.8238366 5.362862 2.556181 -8.082589 5.5476046 9.924365 -0.3074014 -0.6176169 0.8615603 13.43486 1.2937481 -2.9565039 -1.2658436 1.4352381 5.1169057 9.684961 -9.687655 -4.2687078 6.9654913 -3.3427017 2.6308358 2.2960727 0.07194552 -5.8182144 2.1674082 1.4513571 1.8646594 10.247102 5.3210783 7.833651 -2.0945723 -9.69771 -0.23749897 -4.8864756 -4.246007 0.06793475 -5.180467 13.568063 3.8880725 -4.621833 0.6277154 -0.455068 5.4936814 4.332126 -0.3234182 -1.8418273 -1.0587269 10.996871 9.876797 -7.9453526 -6.8890276 2.4716995 -2.9752169 -8.4312525 3.7573879 5.798689 2.070311 -0.24172339 -0.68796504 3.2125409 3.729587 7.5353928 5.7637887 2.039046 -3.3413234 -1.0454493 3.2540293 2.8908556 2.2133505 1.1440634 -1.6829585 -2.401829 0.6529316 2.522626 4.218203 0.48026043 -1.1978619 2.565151 0.9869881 2.9750087 4.221562 4.50481 -0.18617958 0.2022062 0.19425844 3.2171364 3.0049076 -5.7088137 -2.8202307 4.2541256 -1.9226876 -0.0051783323 1.0407301 -3.9545414 3.8856373 -9.04767 -1.68014 -4.493483 3.7672555 -3.8659425 3.9028213 0.61789817 2.6366434 -3.650564 -0.4352798 2.2701216 0.0719696 4.5077386 1.3130974 -4.481896 -1.8480109 -0.07869744 -1.2614937 -1.8452015 0.08720115 3.913508 -2.5950768 -0.9010284 -1.2197576 -4.998327 0.5354766 8.5548935 3.2933362 -0.9822742 4.3451257 -2.2273505 -0.5097245 4.662561 -5.1922956 -0.4987554 0.8121152 0.042857792 -4.7431517 -1.2141548 -0.87452435 -1.208622 0.73347896 5.135719 -0.19157529 6.1883183 -3.3215485 0.006791353 0.42203662 -0.45767835 2.717262 9.286026 3.053426 -2.9718206 -4.4813843 -2.5608377 -0.4300375 -4.059495 -0.082497254 1.6352519 0.63343865 6.808509 -2.574549 -1.5106283 0.5511448 5.4064484 0.50097704 7.35886 -4.9804196 8.598332 -5.497763 -2.4600935 -9.005057 -0.81918865 -2.0282521 6.095129 3.1937163	3-hydroxymugineic acid is a mugineic acid derivative consisting of mugineic acid having hydroxy group at the 3-position. It derives from a mugineic acid.
70788989	-5.2745237 10.932017 3.8804162 -2.742845 -3.2911396 -30.280151 2.306596 -0.2755764 13.963449 7.215083 4.511554 -8.251007 -11.664866 5.787806 6.5701075 -2.5813262 6.9893007 -11.433433 -33.266407 17.524263 -10.898829 -25.096823 -16.242031 -9.090806 -9.47328 2.9818418 6.3782616 11.325874 -0.75514126 -10.820542 3.5356188 -6.874927 1.7901945 15.433254 20.360699 4.7555757 -8.519236 16.171654 0.75426906 0.35611063 -14.584501 8.767273 2.1825905 1.1215547 -7.572618 -0.3571499 0.11527912 9.542688 -6.6030602 28.416946 12.726443 -2.3616052 15.128203 7.028474 17.732502 3.4077928 -4.6450605 18.005575 -5.0717487 -5.591439 10.693754 -11.375687 3.9375668 12.355188 -12.784769 0.093482286 11.0819645 4.524213 0.95618236 -7.899714 2.7524395 5.5024147 -16.853844 3.4709475 -1.3108081 -8.394362 -23.504795 16.073269 3.5172207 7.4262276 -14.143563 -12.53054 -7.528 6.595817 9.12036 -7.5544863 9.129479 5.7669225 14.945981 -1.8851666 -1.1726865 -1.3180789 -2.0681586 9.096333 -2.9986098 0.63992065 14.95351 0.27512288 -3.9940965 -4.8911743 12.226598 -1.6499943 -21.214737 -3.1746886 11.203571 2.6264386 -7.2165685 1.8373849 1.8153719 10.21319 -14.000195 4.9681044 2.1629765 -2.803723 20.479456 -12.006979 -5.784115 10.592209 13.22451 13.833697 10.770784 5.2720747 -16.729311 -7.745961 13.3275 -23.358704 23.29036 14.5315895 -15.692933 12.546193 1.4053341 9.020414 -22.227598 24.2091 29.283096 2.1969678 6.2264113 -4.64672 28.047049 18.169472 -10.730059 -1.9128412 3.2365494 7.808678 31.328829 -16.003168 -11.497232 23.330248 -14.19572 1.0451471 8.196885 5.6115866 -14.355899 4.998666 4.531029 7.0671945 26.375656 14.364906 27.464424 -6.411123 -25.301678 -1.2703192 -15.355826 -0.17803022 5.6332383 -5.3569546 37.512505 9.668628 -18.82624 0.5178972 12.176317 16.095167 14.23132 -3.4569798 -6.2650876 1.9353467 26.914913 24.162554 -6.5900216 -4.7917933 -13.039018 3.080285 -16.30832 4.749605 3.994488 0.06711236 1.7095282 -7.321984 8.037898 0.57659066 13.136631 10.134096 7.3492384 6.7642484 2.80345 8.708909 9.242616 3.4693992 3.8307948 1.5155224 -2.3558571 -2.600059 10.002797 18.760689 8.61256 -0.30667388 1.2159595 -1.0638816 1.506214 11.351521 4.664947 -3.329783 -9.536539 -2.8235853 -2.5992289 11.740785 -5.1816354 -3.173453 8.13508 -5.990742 -2.5939264 2.3525102 -6.0176725 15.96008 -10.614931 -12.301948 -12.570075 10.60815 2.5168972 10.856349 1.183347 6.7855387 1.2032797 1.0425599 0.05051846 0.1597703 13.318815 0.3459291 -22.946623 -12.513186 -1.5429744 -0.23117307 -1.4595735 -3.481474 10.9348755 0.7424629 2.5073626 -9.553588 -6.9525757 -2.2788782 7.962078 6.3643026 -6.876406 9.177278 4.676824 8.637099 2.5017564 -18.10671 -6.8436995 4.602618 -7.3422904 -10.598203 4.0020313 -1.1179136 2.4281929 -6.2226706 9.992459 8.535686 15.11717 -4.933726 2.783114 0.7335223 -0.7958347 4.963632 22.690416 18.561205 -4.2601175 -9.810659 9.646434 7.495281 -3.6188223 -0.76004595 4.028066 3.794872 16.386967 -13.645216 -6.472927 -2.8257332 18.359108 3.9373412 13.993134 -14.869574 28.0958 -6.208976 2.3343587 -25.565472 -5.737642 -5.727481 14.994815 8.590449	Alpha-Neup5Ac-(2->3)-beta-D-Galp6S-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide consisting of an alpha-sialyl residue linked (2->3) to an O-6-sulfated beta-D-galactosyl residue that in turn is linked (1->4) to an N-acetyl-beta-D-glucosaminyl residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.
5799461	-0.87858516 2.2770677 -1.0416452 -1.0166438 -3.4001324 -5.1982236 0.5237459 1.4114693 -0.94270736 2.235888 0.43028405 -2.8296957 1.082501 -2.0464287 0.3102882 -1.6689517 1.746281 -0.95884264 -4.991247 2.63581 -0.72505057 -4.5128875 -1.2170444 -5.4071894 -1.8305825 0.26264784 1.825637 3.7279966 -1.773924 -4.921298 -2.3501377 -1.3545907 1.7012565 4.005415 1.8212727 3.9738212 -0.6113374 3.7711833 2.2517798 4.8823895 -2.4732087 2.82917 0.4069914 -0.96572524 -3.6314354 1.3219326 0.21607459 0.5810543 -1.6154385 2.3451688 3.8246753 0.47672176 0.9783521 3.6482475 2.712502 1.2523217 0.020619988 -0.5034166 0.5733261 -1.8363762 0.94254893 -3.0381014 1.3061942 3.4391682 -4.7407517 2.8787615 2.300697 0.6780033 1.4074568 0.79922485 3.6009204 4.105877 -4.5784535 -0.5218576 -1.8764017 -2.3485458 -4.409423 0.5478518 0.98610294 2.2896438 -2.5098815 -3.5458388 -1.1852083 3.1196988 3.0195587 -3.0525284 -2.2285123 1.102498 1.2010622 0.038255606 -0.52806765 0.07510443 1.2595302 3.7395074 -0.58465785 0.39435995 2.10185 -3.4575777 -2.3067815 -1.5076668 2.451861 -1.6551886 -3.5633633 -3.1922262 -1.5040276 -0.59968364 -2.9189758 0.13234954 -0.50856686 2.9103708 0.40702802 -0.43398565 -3.805469 -1.6220517 0.08371603 -1.0245323 1.8509846 3.8887975 0.39189503 3.7165833 0.020375997 -0.107711285 -0.7799214 -1.8079749 -0.3337623 -1.9801611 4.6240287 4.357394 -2.0915372 1.6303234 2.474901 0.9528666 -5.221986 3.0270767 4.1691895 1.0153959 -0.5947969 0.5241511 9.080482 1.8572879 -1.1883465 0.007836748 -1.7790254 3.7847536 5.209637 -7.147966 -3.099157 2.44341 -0.72767943 1.8673358 0.009699151 -1.3058515 -4.1796412 1.0660015 1.6381719 1.1276424 5.640289 2.586203 4.344411 -1.6178893 -6.6212697 1.1030159 -0.15248477 -2.2267463 -0.6311543 -3.808289 7.0827227 4.004159 -4.2542744 0.90478885 0.14212215 2.5780187 2.9107997 1.369598 -0.091028236 -0.25980058 6.136881 5.133039 -2.0174677 -3.0473127 2.9300957 -2.9295552 -5.6505575 1.362505 1.8279197 1.437279 -4.8048477 0.449898 0.65619963 0.6795826 4.479596 3.3655703 2.9585717 -1.4149936 -1.0250068 1.0617919 4.9487295 1.3966861 1.443186 -0.9554376 -4.577811 0.1749225 0.33195624 3.7620277 -1.9535959 -1.7232398 3.1892717 -0.21930596 2.5104113 2.8414257 1.0444448 1.4577813 1.1876774 -2.208259 5.721349 -0.22373025 -3.7598617 -2.191494 4.4424515 1.0161799 -0.3640306 3.8901062 -4.1376157 3.5137877 -4.771327 1.771143 -1.234123 4.4387403 -2.0719776 1.5426538 1.161954 2.4307866 -3.4047375 -1.4160423 0.23117834 0.6350303 1.251623 -0.6414174 -4.5572863 -1.7097071 0.86003923 1.4235373 -1.6781695 0.65988225 0.10616778 -4.031293 -0.12684086 -0.091024384 -3.451984 -1.1433115 4.602113 0.86464345 -1.522389 1.3795629 -0.76080346 -0.4922898 2.4689167 -0.99886733 0.13230488 -2.0486107 -0.42432973 -5.105179 -0.6450782 -1.435406 -1.7720904 0.99547756 2.614988 -0.18877551 1.3332043 -2.744112 -2.2777877 1.5513506 3.1446497 4.3298693 1.2995305 0.12773864 -2.9507391 -0.79436946 -1.7292722 -0.40305376 -3.788267 2.0165424 2.5059137 -1.8336079 0.4732859 -2.1609898 1.1629337 0.33109796 1.7904521 0.15384193 6.0813575 -2.3400047 1.9922893 -2.1342957 -0.7749391 -3.8137867 1.4031024 -0.6801277 4.917423 2.8916075	(2E)-but-2-ene-1,2,3-tricarboxylic acid is a tricarboxylic acid compound consisting of but-2-ene having carboxy substituents at the 1-, 2- and 3-positions. It is a conjugate acid of a (2E)-but-2-ene-1,2,3-tricarboxylate.
57339199	-9.292816 21.639061 11.635048 -3.0391243 1.5854161 -62.946693 7.090393 -1.150316 38.49438 15.46532 -0.105240375 -14.978979 -29.680603 18.003628 16.38811 -8.427772 17.609114 -29.170357 -75.04598 36.570213 -18.768894 -49.710205 -37.44452 -16.689825 -28.682238 6.3324013 9.878481 21.608334 5.1397643 -19.839579 9.312862 -7.1467104 10.376102 29.07266 53.67552 0.9473794 -16.551556 33.60066 7.574241 0.5021672 -35.32032 15.001993 -5.0700397 4.0878625 -10.024031 -1.0122346 -2.141744 22.990835 -5.152175 68.30333 24.593397 -11.302401 33.200333 7.17862 50.090683 0.20360236 -11.940021 33.51266 -12.3412075 -7.8141637 15.792736 -24.094671 4.112189 18.623713 -21.143343 -0.011992991 16.435575 12.31743 -0.98277426 -24.256514 2.2447848 14.759482 -35.657463 13.776564 -0.23527324 -21.652435 -57.323933 36.076756 -0.92965645 7.905557 -33.33664 -24.289019 -18.1205 10.112984 19.053558 -9.631399 28.367277 8.672256 28.034613 -11.047046 -4.5629544 -0.03769516 -0.9529953 13.772079 -8.589467 -15.082044 28.759352 7.4964595 -0.18675385 -12.626691 32.332634 -2.996477 -45.113907 -3.124365 29.333569 12.648786 -6.4464383 2.1054776 5.398092 19.124273 -24.81766 19.489208 10.854199 -5.1676993 48.51365 -31.166563 -14.086917 18.761862 33.79986 26.427217 29.548668 11.289494 -36.145878 -12.7851305 24.099615 -63.94639 53.817314 27.539675 -40.056553 27.044748 -0.059805702 15.266718 -43.22832 55.160595 67.845535 14.256739 16.104044 -11.642473 52.672855 45.08718 -25.317043 -1.2674164 10.986127 15.874508 70.800255 -27.57475 -24.125757 54.251232 -40.93905 6.3112817 26.738634 14.073059 -30.866972 13.708958 1.3116797 17.743767 60.06943 33.6032 65.292816 -14.2473 -62.047832 1.3754457 -30.168844 -2.2770584 18.968445 -9.279976 89.25869 26.458088 -38.09751 -0.5664996 26.185574 36.32541 27.833784 -7.3259 -10.668086 0.3467338 45.088036 43.349957 -11.876692 -7.7998204 -33.846382 7.4925466 -32.59725 2.1038992 4.278236 -10.38126 9.300879 -26.303122 11.858413 -2.6069329 22.459497 16.911377 9.303589 21.148834 2.6747112 23.786726 6.6374183 3.7240589 7.749756 8.18948 1.0192125 -5.776831 17.735437 44.773937 16.924788 -3.4540374 -5.5349092 1.8866915 -2.2297971 25.730808 6.488936 -9.941471 -23.96754 -12.843218 -16.13319 28.829536 -7.511614 -1.1807953 15.50891 -18.36381 -6.0589595 -0.61145866 -4.9732523 31.247984 -13.911575 -29.834307 -31.223701 12.517733 12.8786335 17.231062 -0.5237768 7.8210917 7.290484 3.8930123 -6.3940015 6.1382227 33.559734 -2.621757 -45.538902 -20.445234 -8.677267 -2.9424756 -0.6591032 -9.375321 26.987587 7.1076517 5.85429 -22.544327 -9.641363 -6.573496 11.640631 10.97736 -19.903366 18.349415 18.621983 26.57699 1.3806674 -47.754475 -19.922525 11.78552 -21.953148 -21.959196 7.805947 -5.5785694 6.6508117 -13.988742 21.80867 19.865295 34.16232 -8.0326395 3.811129 1.7134618 5.509952 4.2329316 49.78521 44.168976 -5.9529305 -22.357681 23.856905 22.363256 -0.04301834 -8.469423 8.695006 2.4890783 31.86022 -30.59365 -18.939936 -12.2826 39.0412 10.165926 19.053606 -21.388666 57.496098 -5.766392 14.729184 -51.159092 -9.2277975 -12.499907 27.70111 13.141125	Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a branched amino octasaccharide that consists of the linear tetrasaccharide beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the Man residue is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is a glucosamine oligosaccharide, an oligosaccharide derivative and an amino octasaccharide.
132132	-0.8543864 1.5725242 -6.244817 -6.635076 -7.748714 -7.6023893 -4.5560865 3.3518255 2.2935064 5.506399 10.122043 -11.760107 1.9412084 13.3344555 8.407162 -5.979187 11.874621 -1.5461383 -19.497124 -1.6234425 0.43974873 -15.769566 -3.510341 -4.3903136 0.28510362 -3.3355622 2.6617177 17.238773 -3.663016 -7.9854794 -0.8656897 -3.7894542 2.7021723 5.123902 5.93692 6.787674 -0.99045783 5.0226884 2.1841755 -2.3037891 1.8714713 1.5029671 1.816076 -17.127638 -1.6964589 -1.0897262 4.019107 -3.179686 1.9357107 9.622296 8.957173 -4.3362603 7.672559 10.915485 0.3667554 6.522876 -8.592184 -4.3790784 -3.6599731 -5.1749883 5.481247 -5.9409637 -3.4100804 7.661086 -6.0063004 -0.46270275 8.230867 6.696815 -0.6995286 7.2053003 3.5411425 -2.9389665 -11.570678 -0.7833678 -0.7925503 -6.1164184 -6.8268166 10.633779 11.04891 9.691503 -1.2816453 -5.5336576 -4.0816 6.4233727 3.5721114 -3.1923435 0.73846245 -5.781164 10.467299 -3.8911395 -0.93484795 -1.991918 2.3017998 -2.0752792 0.4993906 6.4462 4.903526 3.6911566 -5.7988105 -3.8524675 3.0164678 -14.300547 -13.389229 -3.7386913 3.9279037 4.1488934 0.06607549 -5.3298235 0.8201548 -0.23040289 -6.1875024 0.8229477 -8.328462 -4.0111103 6.645174 -3.9765785 1.8159482 -2.206264 4.070354 15.404079 5.4301057 -0.09866321 -0.8329251 -0.10179168 7.8774204 -12.762374 11.086526 4.749323 -4.884236 9.087372 7.555334 0.3590153 -14.074638 3.5920405 16.654394 5.54856 -0.7632871 2.0721571 15.302972 14.742358 -8.253099 -4.904955 -6.175527 7.5860295 8.945967 -15.2877655 -5.6143465 0.49750903 -10.633199 -2.6677861 2.1866086 -3.8213358 -24.394089 5.4187994 -0.4249222 -2.5979629 9.610612 7.26034 5.232718 -8.905201 -7.5978174 5.2553954 -0.050050262 -9.203581 5.923012 -3.3066454 12.673268 10.00789 -10.050792 -6.0745454 1.4386384 11.627862 5.3594975 0.3867408 -4.7247486 -3.328151 7.5957785 7.4690275 -4.957033 1.4011283 2.6332004 -2.2683728 -13.87147 -6.4112225 4.898417 -3.3363001 -14.861481 10.472519 1.2457086 2.866848 6.5011806 6.92458 2.356856 -0.913998 -1.3495455 -1.5822465 11.626055 -2.9079888 0.84422505 1.521607 -1.0360818 -9.146685 2.3397162 8.748525 -3.727259 -0.63991636 6.2129836 -5.009367 7.0030456 2.4322975 -4.618696 10.159637 1.0396451 -7.616628 7.211932 -0.851323 0.11911352 4.1633277 2.2512224 0.7586216 2.8505092 -4.061008 -7.298648 3.3109572 -8.464324 -0.60889506 7.152428 -2.181146 4.256294 -2.2318013 7.1633964 8.477243 0.7086628 -7.9010653 0.57671154 1.4237593 -0.5997003 -4.991703 -2.9865031 -11.120183 -0.5015368 -0.40365103 -7.430147 -0.15589944 -2.4555807 -3.478908 2.98151 3.3792233 -3.3402276 -0.4846406 3.1733637 5.199585 -0.13103795 1.9994599 -2.0935862 -0.94416416 5.6234803 -5.0136714 4.0133805 -6.911792 -1.1568574 -12.5468 -6.815183 4.061416 -7.3586226 4.9634647 3.0957808 5.0909843 2.9811952 -0.16660936 4.859507 -4.5700126 1.8040323 17.307325 5.9946136 -1.6532785 3.055382 12.468124 1.8601261 -3.7806125 -17.756845 -0.42530215 -6.619017 5.3960366 7.3386846 -7.028806 -1.1550257 4.49277 12.821774 3.283442 6.947387 2.1403596 12.154489 0.754543 -2.5314946 -11.809362 6.9237423 0.06715884 5.2427716 7.1940775	Isodrummondin D is a chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a chromenol, an enol, an enone, a methyl ketone and an aromatic ketone. It derives from a filicinic acid.
73013	-0.26018095 6.040301 -4.3938255 -3.3212976 -0.1698358 -5.6410284 -6.968673 2.8026652 -3.0344076 2.35518 8.411837 -6.805606 3.5724807 11.312929 4.9847097 -1.396768 6.550969 1.7597585 -11.906698 4.0754924 -3.4273434 -4.584627 0.4328287 -4.5636206 2.4007463 -1.6581692 -2.2405443 8.151236 -4.0880017 -6.0268927 -2.0862157 -1.5122772 4.3379827 5.7523117 -1.4938476 5.5902133 2.02488 3.8877535 -0.42364526 -1.6386696 -1.3907658 2.8627837 5.510747 -8.806968 -0.75897175 -2.8469887 10.20292 -4.5996485 -0.7335857 3.6109567 8.302858 -0.42183796 4.1041393 5.0077534 -4.513444 2.483069 -7.627256 -5.1127205 -4.195544 -0.06827298 -0.49305162 -0.49955243 -1.9869454 3.3063457 -2.315885 0.83116496 -0.7670595 2.3847747 -2.455503 5.3125544 1.2916193 1.3043947 -1.2095942 -0.7133713 -1.2190928 -3.4653287 -5.2252483 8.529066 11.56045 9.44107 5.775267 -3.7303705 2.9527855 2.1078355 -3.2969806 -2.651391 2.3379118 -3.1689458 10.69772 -3.6783469 -0.97365487 -7.383644 -2.8226895 1.3810478 0.20390528 5.1162925 2.126407 2.0984597 -8.290569 1.9611956 -2.887076 -9.18232 -8.2617035 -0.8510477 6.3299713 2.123398 0.12467794 -7.607016 2.68042 1.098011 -4.961544 -3.0762787 -2.8527763 -4.018551 8.486658 -3.0884793 4.2776065 -1.5668315 0.2021391 7.2387156 1.2654574 -1.0741978 -8.716927 -4.0046034 11.45141 -9.347306 5.663593 3.8254025 0.75324523 4.129983 4.035822 0.39809823 -10.303918 0.0018540919 10.254182 5.0843906 -1.4902048 -5.449485 1.6676971 8.462456 -3.326977 -0.36244118 -1.5815923 3.0300694 12.234005 -7.082116 -4.3033195 2.8307667 -7.194858 0.33841124 9.257688 -6.3129992 -15.51542 3.2654052 -2.2883506 -0.40104854 3.5926535 0.77558935 -3.2509737 -8.676847 2.2169147 -0.9381294 -6.9196367 -2.1363606 6.3907576 -2.392362 12.582746 5.8954606 -4.1891594 -6.3904843 -0.7632459 0.04403376 9.110804 -2.8271992 2.887762 -4.199739 6.6597333 0.6371716 -5.661046 4.658931 6.1715336 0.36053136 -8.610763 -3.8599806 3.9044704 0.98559725 -10.393138 5.663883 -1.8863745 0.69355273 8.696422 -1.638248 -1.1411582 -3.1428978 -6.9631844 -3.4686096 4.995764 -1.7294853 -1.4468298 -1.4379934 1.364236 -12.228749 2.1261132 3.5741282 1.058676 1.4324985 0.64463603 -4.6307683 8.319717 4.5406246 -2.8883812 10.6857 1.7519644 1.5120565 5.963797 0.57104194 -2.9167256 6.3427486 -0.6052302 -3.8784544 3.935056 -13.089947 -6.9076076 -3.6103396 -8.765107 -3.319378 9.785023 -4.984115 3.5612137 -4.98591 6.1292534 14.112803 5.165605 -2.4062579 -4.4920015 -0.22018868 -6.0024915 2.631647 0.92808557 -3.4141946 1.8522441 -8.419568 -6.6051493 1.4933429 -3.296064 -4.967579 4.457555 1.0631517 -6.3575478 2.7428002 0.42383665 9.403106 5.3385453 -1.2514887 -5.62871 0.49885428 2.7956083 -4.5867066 1.9798899 -8.318052 -1.0366757 -2.0667727 -7.1712384 4.873722 -9.451512 -2.5376887 -1.1457294 0.19606887 0.9843285 6.002226 5.143004 -3.9937918 -0.27067527 12.632385 11.36563 -7.272232 5.334906 10.570454 0.077823095 -1.6882894 -12.0813465 -11.565719 -8.298523 10.3429365 5.6345873 -5.4768534 3.2732458 0.6499814 8.088593 1.7713065 2.4700787 1.5062855 10.286002 -2.635108 1.3025095 -5.9039197 3.8101006 0.44566065 1.6757745 4.6212626	Cresol red is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxy-5-methylphenyl groups. It has a role as an acid-base indicator, a dye and a two-colour indicator. It is a 2,1-benzoxathiole, an arenesulfonate ester, a polyphenol and a sultone.
72193702	-2.3007164 5.77465 -1.6719571 -4.8776736 2.0268483 -7.9112687 -7.9743123 4.5383563 -3.8636403 1.7637565 7.315194 -7.9719725 1.6540645 7.300595 3.4776237 -2.3098776 3.8394053 1.5674651 -11.8156395 6.652382 -6.153546 -3.7523015 0.031393304 -8.940707 1.1669203 0.0324222 0.39777076 8.446767 -3.6545193 -6.362673 -1.4655814 -2.792794 5.7338357 5.216152 -1.184978 5.8933573 3.1985676 4.423132 0.49266735 2.3868911 -2.9759595 2.5543735 1.8204322 -4.768457 -2.7941446 -2.9447439 7.7766547 -4.9823036 -1.5599015 3.471603 7.0438523 0.32492143 5.411412 4.49367 -0.22192743 -0.5681459 -3.9971266 -6.2582235 -5.5379405 -0.8495566 -1.0257429 -0.21012715 0.03869596 1.971648 -3.1060944 1.6528562 -0.3290989 0.48459503 -0.64998335 3.987862 1.1511331 2.9012716 -2.0997627 1.6734887 -3.3218136 -1.6860799 -5.494893 4.726826 7.826335 9.126988 0.7650983 -6.3783283 -0.21144095 0.48971945 -0.46816158 -2.3118324 -0.19531444 0.39642534 8.341173 -2.0237417 -2.2668092 -4.5060825 0.5379832 3.845364 1.9509645 2.131363 0.46574333 -0.53007686 -7.5151386 -0.16650166 -2.232166 -3.26289 -7.2745843 -3.3147748 3.1420264 0.49518955 0.5548724 -6.6659665 1.0346068 4.7414885 -2.9639776 -4.8972216 -5.691612 -2.0976865 6.180271 -4.2748947 6.0796957 3.3559458 0.1344799 5.8846946 2.5783894 -3.7132235 -4.897335 -1.860919 7.322507 -6.0459247 7.005042 6.729134 0.19670138 3.192538 7.0146036 0.7536945 -9.769196 5.5020027 7.9658475 3.258951 -2.9461427 -4.600792 4.7638426 6.3212824 -1.9056673 -0.4327887 0.14604568 3.715836 11.276543 -9.640049 -2.5073073 3.9077225 -6.9662166 2.1731312 9.750816 -3.8387032 -11.164788 1.6901815 -1.7713051 0.6136208 6.1690607 0.46824807 3.096839 -7.5408354 -5.053062 -2.025191 -5.9069576 -3.7592337 6.794757 -6.716707 12.811023 5.881319 -5.76727 -2.4605281 -0.49766618 -0.98262835 8.632388 -1.3894454 4.623163 -4.136355 5.9250717 1.0733023 -6.3139596 -1.5673745 9.959907 -0.71691483 -5.240206 -0.95759106 6.0822716 0.0524866 -8.5245 3.2601466 -2.7607627 1.02826 10.141762 -2.1622288 -0.105195045 -2.6825054 -6.4101186 -1.3739183 2.4661884 -1.6832242 -0.8224589 -2.273869 0.49466842 -9.967624 1.9131117 2.2724102 -0.11152518 1.5913056 0.95320445 -0.7359199 7.6734004 3.7905278 -2.275251 7.5086365 2.9981847 1.9856937 6.0192995 2.0858288 -5.419356 2.6472366 -0.49909723 -3.38437 4.193114 -7.0127535 -8.581485 -2.0991397 -7.8470407 2.0632548 6.7181745 -3.3680687 0.8531893 -3.2962527 2.7327635 9.157936 -0.76941586 -3.1917036 -2.697901 1.1927564 -1.2619932 1.1370187 0.017876098 0.7850506 2.4548564 -5.547323 -3.5313041 0.22364305 -1.2244736 -3.217604 5.2554107 1.2566459 -5.750033 3.351711 3.1320298 6.4418907 5.395065 -1.8579888 -7.061054 -1.1507959 4.3663735 -4.1369343 1.3963102 -7.861218 -1.0394666 -4.7331986 -5.6348395 4.6866364 -7.0210056 -1.3279403 -2.4551191 1.891132 1.2324136 3.2530901 2.739257 -2.5128155 2.5824337 10.154827 11.876822 -5.7159514 2.8216615 5.397963 -1.4964857 -0.059890915 -8.997817 -7.059756 -5.560898 6.3707776 3.4784272 -2.6648047 5.9474134 -0.60092574 4.831633 -1.8902456 4.9575233 1.1955962 7.8167076 -5.1340656 2.5875895 -3.8597243 1.7708313 2.3341174 3.3833213 5.207284	Oxametacin is a hydroxamic acid obtained by formal condensation of the carboxy group of indometacin with the amino group of hydroxylamine. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-narcotic analgesic. It is an organochlorine compound, a N-acylindole, an aromatic ether and a hydroxamic acid. It derives from an indometacin.
75318	0.43864226 4.579539 -1.2581487 -2.6987 -0.7286284 -4.477294 -4.0319643 2.7767773 -1.1264074 1.3461286 2.8252823 -2.9716609 0.8518573 1.7750735 1.1019802 -1.5236496 2.1458178 0.8723795 -5.3813915 2.8757312 -1.9614562 -1.5190276 0.47591597 -4.703857 -0.21941888 -2.3480937 -0.47780594 3.0436463 -2.019829 -4.220132 -0.6261078 -2.0128388 0.6025125 2.9372017 1.0960332 3.5316803 1.7848139 2.7613494 0.6789665 2.24526 -2.7041075 3.0461702 1.087914 -3.310203 -2.5256214 -1.0592029 2.119462 -0.13850167 -1.7099183 2.347218 5.247238 0.24631438 0.64886534 3.167427 0.10296911 -1.871065 -1.1951727 -3.4328403 -2.0534081 0.32661384 -0.17363086 -1.5578638 -0.5256585 3.0835018 -1.3247683 2.9303527 0.52526 0.63389903 0.55647975 2.4060402 0.034773752 1.7281616 -2.7172387 0.6396355 -1.4587682 -0.50194055 -4.175029 3.1433837 3.12794 4.510439 -0.36591962 -2.552825 0.7359863 1.8013813 -0.737293 -1.5577952 -0.8676199 0.29020616 4.6758547 -1.1355476 -0.47054 -1.7590955 0.15152444 2.6881618 0.397892 0.38510275 1.9997194 -1.3034693 -2.8438761 -0.45668823 -1.5058308 -1.4503695 -2.8396182 -1.7889339 0.68642884 0.048279807 -0.060218573 -3.6018882 -0.097146824 1.6628623 -0.13080597 -2.4305127 -3.4950967 -0.7994039 2.5429764 -0.63348895 1.8192925 2.3991337 1.1691363 2.8315003 1.2243071 -1.3246512 -2.919546 -1.7830964 3.6578672 -3.4576795 3.845758 3.3677034 1.3873435 0.944727 4.0948296 0.7655914 -5.324702 3.532203 3.5375116 2.5558264 -1.3187006 -1.9681262 2.9210117 4.0926294 -0.8821499 -0.3553277 -2.50813 0.9945977 6.1842914 -5.936178 -1.611083 2.100028 -2.8476648 2.1334727 3.6970153 -2.126499 -5.8249583 1.4903862 0.0065373257 0.43972814 3.3672569 0.689391 2.8291075 -4.080184 -3.3459456 -0.99532783 -2.5481606 -0.8696565 2.5120192 -2.824357 7.3187695 3.2639308 -4.987236 -0.8621271 1.4310778 0.92517567 3.5692675 0.6751847 1.4823989 -1.2881947 4.868766 2.644052 -3.3716161 -1.6653812 4.5047545 -1.0100771 -4.3799634 0.17009458 2.1033533 0.54201174 -4.4310694 1.5211749 -0.98886085 0.5894972 3.16154 0.47527397 0.5300758 -1.3233496 -2.7954075 -1.8353089 2.8345206 0.73621994 -0.4338041 -0.23578884 -2.817219 -3.8683171 -0.3352261 3.5772247 -0.68034965 0.36242718 2.4958565 -0.73269844 3.8028336 3.5114362 -1.4766747 2.668597 1.5690225 -0.3309437 4.068349 0.91624844 -3.3088367 -0.6556291 2.7184439 -1.380452 0.3673453 -0.8794395 -5.2070913 0.4024421 -6.2984114 0.89212465 1.2818644 0.95284206 0.16696516 -1.5885226 2.2103348 5.475545 -0.7897015 -1.9897231 -0.84850454 1.4641588 0.63030064 -0.43103284 -0.5221405 -0.42328805 -0.06174813 -1.1723374 -0.8527846 1.4624995 -0.9736327 -3.6013772 2.790993 0.6644758 -2.9920099 1.5452636 3.148584 2.4240453 1.2693028 -2.2989922 -2.1863549 -0.2819814 2.2188635 -2.8078654 1.5502752 -3.3537784 -0.54737145 -1.4095471 -3.7909174 -0.62691414 -2.448834 -1.5432199 -0.42218655 0.38246107 1.3510395 1.1360542 1.8938814 -0.9693016 2.6520386 5.5858817 4.890667 -1.9759593 0.4472732 1.0899702 -0.31546217 -0.5471903 -3.7948627 -3.052202 -1.793909 3.1206782 2.1026719 -0.8273972 3.4536247 -2.112893 1.6351442 -0.27941382 3.450427 0.48711005 3.9347546 -1.8460044 1.4843154 -3.3183453 1.3647548 -0.25156325 0.7296906 4.416975	Monoethyl phthalate is a phthalic acid monoester resulting from the condensation of one of the carboxy groups of phthalic acid with ethanol. It has a role as a metabolite. It is an ethyl ester and a phthalic acid monoester.
72193824	8.58197 23.386465 5.846115 -11.636748 7.7123804 -27.242764 -5.8310018 18.522165 0.4296616 16.74415 21.015526 -18.86783 2.4141831 7.3568835 5.7200165 -10.979701 8.348767 4.942708 -39.976704 13.864171 -21.17746 -18.753975 -17.944525 -26.237186 -18.966257 12.707715 5.3059607 26.069769 -11.839518 -17.731628 0.73851174 -3.0050945 2.61252 19.790821 27.083496 12.706012 1.1224395 28.14389 -0.96057105 7.615998 -11.69415 -7.079546 -6.305313 -9.442047 -25.669418 1.242074 5.206139 2.1976507 -3.2701845 13.460271 25.287853 2.9443746 16.707424 15.1081 20.299067 -11.647333 2.028127 -0.78787756 -6.645211 -16.23331 3.250809 -19.288242 10.753805 26.715406 0.022980899 -0.068116896 4.8378477 0.83954066 8.913734 -0.79407585 1.7910569 5.055166 -24.37609 13.297831 -2.14329 4.6018543 -19.155912 15.174492 8.132821 7.4294124 -13.466362 -9.069162 0.5877782 16.062355 3.01533 -2.7925327 12.673059 7.0051055 25.474537 -16.644552 -2.0100431 2.9947493 13.931572 1.7514021 -6.2987075 -2.8741393 14.623816 -2.7775128 9.920414 9.135112 14.195059 12.270868 -15.777322 -1.9105108 -7.277834 3.1326015 3.2239058 0.892217 11.333427 28.002113 -21.244265 0.5002158 -19.70287 -5.7369933 13.861473 -3.3375256 -6.7692294 6.614738 18.450935 21.850906 27.442192 1.1072085 -26.022505 -0.18797101 15.845732 -35.34781 33.702885 23.9921 -5.3535414 26.836214 21.539438 -6.3256297 -20.67667 21.887926 32.150803 -3.1262279 11.778761 1.7773807 36.32468 17.538652 -5.9523015 -3.8484292 5.9651914 19.72295 34.284126 -35.23803 -11.5396 34.45541 -31.055775 3.502796 16.657652 -0.7044057 -29.039051 6.861718 -11.309234 8.249573 21.47693 28.085909 35.578148 -13.473247 -21.976274 4.4551077 -25.28399 -14.856137 15.820533 -9.243554 32.480015 20.441021 -18.551573 3.2779279 9.183276 18.542755 10.6895075 -4.699939 -0.50740176 -6.0296555 34.115826 11.589788 -11.1981735 -11.9630375 2.006618 -1.2428896 -9.98656 -1.3968607 21.20701 5.4733057 -3.920655 -5.1410213 6.3753095 4.898902 16.187777 21.204166 1.83483 -5.947134 -3.45887 10.874216 5.2558393 0.6459228 2.6467264 0.32758465 -11.399056 -9.809267 14.80669 16.784834 4.1617036 -3.458089 3.0498023 -5.2833166 12.600596 11.551658 -0.0012575686 5.5480275 6.001941 -5.0787945 2.8282268 9.306735 -9.175691 5.6520905 18.811975 -4.924645 -6.647114 -1.9085681 -12.748535 12.006169 -30.440546 -6.61963 -10.951866 0.74631923 -2.5852227 4.212289 0.52261466 13.929277 -9.907017 -8.597069 -0.6530487 1.5888454 25.919819 -5.1476755 -7.9966464 -6.4350324 3.6238399 -2.5981364 1.0629191 -7.184554 12.902559 2.6362736 2.192371 -10.604673 -7.288092 7.7493267 19.191063 6.7380166 4.439255 3.108319 -0.66286975 4.6517687 10.705163 -26.216316 -11.533972 -6.87926 -1.8701574 -13.49879 -6.9534206 -5.782143 9.785885 -3.1907442 11.659804 -2.1486447 15.0258045 -8.780368 -4.7627363 1.9595675 12.821874 -0.59168726 19.72723 16.25159 -6.1296473 -14.343378 6.8099318 -2.1291845 -3.7415242 -4.5701575 -11.177231 -0.6292629 18.20903 -4.7529354 1.2779703 -8.217984 14.351253 1.5005149 18.760607 -2.400571 18.090458 -5.499318 5.8001423 -20.027813 2.533227 8.703671 8.612957 10.233906	(2E,13Z)-docosadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z)-docosadienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2E,13Z)-docosadienoyl-CoA(4-).
121232668	3.7531602 8.297237 1.9508249 -7.0185237 0.027251825 -9.911002 -5.6102133 4.5294595 -9.452406 9.452138 14.337498 -8.614203 4.385836 2.43178 4.3491764 -7.3184485 4.1138797 5.194572 -15.634253 5.64188 -6.8725047 -5.448531 -2.2539742 -12.840688 -5.6127934 7.499437 5.9675283 14.405978 -9.349192 -7.8892474 -3.128629 -5.7740703 -4.3761005 8.494942 12.920271 9.778031 -1.2143949 11.784593 -1.4223869 6.346852 0.34569648 -9.304924 0.50772136 0.49821186 -11.378737 3.3351448 0.74818707 0.74554235 -4.4071746 5.7031174 7.823 7.448749 8.156601 6.8122673 1.8609616 -4.2737093 -2.7199101 2.492903 1.1465771 -6.979027 1.7616999 -8.389014 -0.30069196 10.453811 1.5221454 -0.32819974 2.7424479 0.12370263 5.9863086 -8.719953 6.3569684 -1.4780972 -6.405782 3.0086603 -1.8507081 0.81253624 -7.105395 10.248409 5.081159 6.000834 -4.591447 -2.000479 0.34088466 12.142056 2.5139382 -2.0001965 -4.2891006 0.98724496 12.649297 -6.6426167 3.6196544 3.726451 6.6078463 -0.07988771 -1.5941675 0.34208232 2.1304405 -1.2146155 0.6767033 5.431408 2.1137435 3.193955 -8.089721 -0.48840424 -6.3561897 6.2231565 -3.1461425 -0.22160883 5.6121144 9.741302 -11.683018 0.73228544 -11.627705 -5.6967297 -0.32402113 1.9082153 -7.0311017 7.56616 3.8013594 14.452585 15.838641 0.73495317 0.54678977 -0.6371937 9.982775 -19.944784 11.77407 11.833031 -4.5326366 11.81611 12.6233225 -7.8214016 -4.024725 4.793738 8.383612 -7.187088 3.939634 0.05520074 14.410338 4.710781 -5.5284953 0.47704569 5.1765327 6.3130097 12.377729 -15.850672 -6.21374 10.827377 -8.303988 -1.4571698 1.1979856 -4.0393906 -7.0044403 2.3239698 -2.3262446 1.3891951 1.708967 9.684313 16.590233 -2.8176422 -12.199124 6.3588734 -3.678916 -5.324951 10.074938 -0.37153748 4.572184 10.487892 -6.348312 5.1554594 1.5620165 10.305177 -1.0852215 3.3473349 -2.561235 3.4041648 16.887913 6.9382486 -9.808308 -8.547836 2.8827634 4.8493137 -8.24452 0.5918382 8.248062 6.361132 -4.5878916 -1.6386065 4.995723 7.655647 5.144468 14.9205885 2.6981816 -2.4246511 2.389177 5.6649714 9.082425 5.1034355 6.2319527 1.1989397 -1.9074993 -1.8369268 5.376446 2.3956354 4.203777 -4.06703 0.69492275 -4.1530333 4.1982403 -0.26260656 -4.21072 3.0064025 6.171478 -9.612232 5.116283 -3.0518544 -1.3091091 -7.3119717 5.25195 -4.368147 -4.0331273 10.721898 -7.0153556 5.315331 -15.922664 2.321779 -8.371876 2.6587484 -3.6461737 7.210001 3.929156 4.1106205 -1.9127342 -5.382051 3.6556714 -0.967491 10.59514 -3.746272 -9.125075 -7.9891057 -2.1278255 -1.7544065 1.3852532 -4.1309543 -0.22885361 6.163329 0.41367018 -3.1812127 -5.723882 10.649721 9.994298 3.525434 0.7475734 2.3433642 1.0018737 -6.28408 11.034257 -3.2894492 -8.982122 -5.8987265 5.9372253 -8.321204 -2.8359017 -2.965218 4.0151324 1.092524 9.650728 -1.2693131 10.031673 -2.714136 -5.823115 -2.8107276 0.9963376 4.9262247 2.622435 11.886066 -1.68479 0.58532846 8.728552 -6.587005 -9.5136175 5.818529 -5.1188784 2.7719736 12.935487 5.0480742 2.3943524 -2.43632 11.73996 7.4141364 9.9613495 0.1924837 6.9576216 -1.220033 2.4596853 -3.1250799 2.2063673 3.2161465 6.0478754 3.342756	N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine is a fatty acid-taurine conjugate derived from N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)]-icosatetraenoic acid. It has a role as a mouse metabolite. It derives from a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine(1-).
49791991	4.4958982 13.054459 0.25786358 -0.08863984 1.1489446 -17.353537 1.4193649 7.4137497 13.052293 3.3773248 5.1943665 -7.7047496 -6.0682926 15.185114 3.1031456 -2.878423 6.3961983 -2.6560285 -25.186771 11.895569 -9.574892 -15.526627 -11.670936 -4.327988 -11.034766 1.4056052 -0.6186186 10.188849 -1.5309932 -9.362163 -0.1566231 -0.7365871 3.3724542 9.362401 17.130335 2.641537 0.7042439 9.468678 -3.2524235 -2.2364314 -8.673067 5.027716 0.07531069 -5.37839 -6.801726 1.5547553 3.5423987 1.8649119 0.9674338 7.9589252 12.3491 -5.7435837 8.356808 3.6407056 12.556927 -4.150778 -3.7628572 -0.30144638 -8.686318 -2.472509 3.6516685 -3.8772938 2.7732162 7.2677436 -5.007402 0.44589743 2.9755068 5.8220587 3.6122904 -6.2018886 1.9895564 4.9280467 -12.285944 4.058322 0.2531269 -3.3932016 -16.091854 10.233328 4.229814 5.026645 -6.7781496 -9.642476 -0.17955777 3.0969336 -1.187489 -2.3016865 12.010492 3.6233776 8.764641 -6.809589 -3.1119773 0.621305 1.9688078 1.2652872 -6.5971785 1.1598829 10.554107 0.19201902 3.4985783 -2.7775815 6.0101795 0.018934906 -13.703911 -1.3721837 7.699353 0.67858773 1.615607 -4.1030912 1.9498506 9.582829 -10.228208 -0.09705582 1.0474004 -1.0695254 15.100874 -4.4666705 -1.2623158 -0.39151943 10.872654 6.2687125 11.925226 0.35803694 -17.768904 -3.4234886 7.8922663 -19.02658 18.204311 8.674309 -5.365666 11.664587 4.2532234 2.8206062 -15.745998 13.703683 22.193275 3.324481 12.180363 -0.016548544 13.991667 16.190159 -1.1602957 -2.916844 -0.3737165 5.7196603 21.271267 -6.048998 -4.4802513 19.312431 -12.944749 1.1007581 10.682478 4.796715 -18.840546 -1.177159 -1.201581 4.3531985 16.434595 11.378857 13.030694 -7.089382 -12.3352785 1.9441723 -16.828072 -1.8931711 4.466338 -8.1967 23.704182 8.040024 -13.04353 -2.7667372 8.198397 9.592682 8.752429 -4.652448 -2.043217 -2.8567674 14.276423 9.555141 5.4292607 3.671258 -6.513463 2.6799538 -7.210719 -1.3840915 3.083902 -5.165403 1.003299 -3.9402905 1.3567746 -3.0424743 7.8569183 8.0293865 2.251344 1.0266913 -3.974327 5.8140745 1.6229386 -3.2897005 -4.004865 1.7047341 -3.4304922 -5.609042 6.5756006 12.445064 7.4718475 4.690251 -0.5650395 -3.2424414 5.1542373 9.832075 4.138998 -0.20282 -6.5821924 2.653335 -4.6900015 5.4444447 0.902095 4.253436 4.757375 -5.0823 -4.4376483 -7.956861 -3.6596537 4.5435514 -6.403574 -11.469214 -5.998139 -3.2335615 3.2917876 -2.9753656 0.89143425 6.3529105 2.234185 1.4132447 -4.002392 -1.3170943 11.29919 -1.7206007 -6.554236 -5.559041 0.46351442 -5.8885674 -5.273199 -3.0672982 8.733902 -0.2581183 3.3241081 -3.1581151 -1.1566429 -2.8101628 5.2965255 5.307094 -0.4269569 3.2184305 3.1400185 9.327947 0.08044334 -14.379603 -4.9942827 1.2257725 -4.688457 -2.5172076 -1.5912474 0.42432204 1.1619909 -3.8964832 3.5719333 0.7649848 4.4800158 -1.1769227 2.2004337 2.8265853 4.3571095 -3.9652543 14.692796 8.845599 2.3084009 -9.347339 2.8245466 4.2188354 2.4667058 -8.064101 -4.8615804 1.2883762 7.374845 -10.62333 -4.4342475 -6.259893 8.523374 0.7549758 1.7879474 -5.111863 16.486856 -6.0237427 2.1626503 -11.409453 -5.3868303 0.2119814 3.5624218 6.204118	DTDP-6-deoxy-L-talose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the phosphate OH groups of dTDP-6-deoxy-L-talose; major species at pH 7.3. It is a conjugate base of a dTDP-6-deoxy-L-talose.
20849100	1.4219214 1.5675707 0.3938405 -3.1999378 0.07970184 -2.9973412 -0.9384249 2.5639133 -2.719113 1.3826277 2.86021 -4.931495 0.36728206 -1.5612059 -2.2671876 -2.6053193 -2.1865916 0.55928934 -3.8099203 0.4603583 -4.016468 -3.1576374 -1.1189106 -4.6267486 -0.88753 2.7413075 0.32862616 1.7233992 -2.1879075 -3.6066003 -0.12993556 -2.748694 0.16802502 2.4851744 2.7269163 1.8929148 -1.8632817 4.1437874 -0.18461446 4.701909 -1.5410545 -2.876543 -0.20469607 -0.7327236 -3.9123662 0.9501782 -1.0540465 1.0390629 -1.1196256 2.1984012 3.3457584 0.98390687 1.2364379 2.4645023 1.816683 -1.5638276 1.7551413 -1.3983632 -0.6273736 -1.0741073 -1.0364636 -3.63586 1.9685066 4.5716977 0.64715374 1.8729352 0.68474776 -0.11177349 0.41204983 -0.1420401 0.54497564 0.40178448 -3.209018 0.49223936 -2.21812 0.111929335 -0.5322653 1.3078287 -0.24513999 1.5086688 -3.2203987 -1.6962997 -0.2634459 2.4838853 1.4516038 -1.1282142 1.0131135 2.2896667 2.970393 -0.67570424 0.17411365 2.1193173 0.15747786 0.1454971 -0.74268395 0.9442736 0.79434294 -0.48416764 0.60992366 2.0017912 2.4318304 1.6339556 -1.8029131 -0.8953623 -3.0925944 0.76849616 0.8657592 0.08527 0.034573507 2.5090337 -1.790579 0.28109396 -3.233604 -0.3429415 1.2882814 -0.48445034 1.4389762 1.1708874 3.196803 3.0471823 3.741479 0.3069903 -3.3414068 -0.6531786 0.61204004 -3.975181 3.3183362 4.6353655 0.5464245 0.67305124 5.362832 -1.5486904 -2.2691915 2.060305 2.9405894 -0.1704949 1.1155404 0.75272954 5.8157477 -0.84943736 -1.5540893 0.35855868 0.28862795 2.7230673 4.7680573 -4.9451423 -1.5555203 3.698442 -1.902663 1.1087872 0.7901604 0.27565426 -3.3911622 0.59458804 -1.0319152 1.0842288 3.3160064 3.0985708 3.7182274 -0.1616322 -3.7961497 1.007725 -1.6909723 -3.6335907 2.2756228 -2.450622 3.4390025 2.958987 -2.097347 2.1206784 0.8192684 3.7452588 -0.29948536 0.5206839 -0.4631998 -0.7927731 5.7431564 2.578434 -3.7868025 -6.477847 2.2806365 0.29520425 -2.6433969 0.351425 3.0705838 1.3557887 -1.5004973 0.08914922 2.4563189 3.2275305 2.06246 5.2886925 -0.33236963 -1.0396755 -1.7017937 0.97679746 0.38879046 2.3124847 1.287811 -0.68926746 -3.4131677 -0.89830536 1.2202989 1.683548 0.44919324 -1.9229112 1.4218873 0.31419122 1.2697465 1.4268483 -1.4848989 -0.38498038 0.97846293 -1.809121 0.9376018 0.3195039 -3.006255 -0.8800152 2.459106 -0.51515234 -1.3616893 1.817589 -2.5009565 2.0122664 -7.374751 0.31652063 -2.1660724 -0.7248791 -3.569644 2.4906168 -0.18456243 2.227027 -2.534226 -2.3670564 1.3688589 0.3338727 4.082999 -0.73520356 -0.46407285 0.08514594 0.91415715 -0.6698206 0.79265106 -0.5501172 1.2817732 -0.4026417 0.5341296 -0.11359778 -1.9537308 1.8022008 2.7947395 0.772279 -0.94585246 1.7733673 -0.46021172 -0.13763508 3.0926623 -3.4231997 -0.7585802 -1.1717246 0.8584118 -2.268842 -0.25627318 -1.1956567 2.4468446 0.9726014 1.189465 -0.94905466 3.825003 -1.054187 -1.9453495 -1.1179118 2.125599 2.1737564 1.8337103 1.4940748 0.18902493 -0.6844378 1.0605199 -1.8128641 -2.731238 -1.3663679 -1.7006927 -0.39443257 4.0493193 0.3331477 1.0991592 -0.3189835 2.216107 0.85468113 5.5485005 1.0847495 2.8728862 -1.5491456 0.18929422 -4.10562 0.95746243 0.5432135 2.1171985 2.0585847	2-aminooctanoate is an alpha-amino-acid anion that is the conjugate base of 2-aminooctanoic acid, arising from deprotonation of the carboxy group. It is a conjugate base of a 2-aminooctanoic acid.
6951542	0.29305968 1.5528488 -0.1720191 -2.331437 -2.3572242 -4.141122 -0.43844712 0.97328824 -0.8150107 0.81032956 1.263685 -3.5628395 -0.060367398 0.40156633 -1.2633336 -1.1761621 -1.3425083 -1.4172318 -3.491982 0.9742812 -4.18273 -3.2755046 -1.5908778 -2.8366103 -1.9447547 0.1130119 1.6092035 2.7309794 -1.0870297 -2.2448006 0.1684261 -3.2185142 -1.5810534 1.687649 2.6994138 1.31546 -0.43948802 1.0688622 -1.7093745 3.3501477 -0.77746916 -1.4264624 -0.29686373 -0.82041013 -2.8628635 -0.047768906 0.35840377 0.5506692 -0.4336247 2.3863797 3.277043 0.6585235 1.2453425 1.9715184 1.3087794 0.08226145 1.8945729 -0.010179922 -1.1806626 -1.2792075 -0.46831802 -2.6987767 1.9192711 2.6465828 -0.91124 1.0385325 2.892782 0.9735904 0.08929574 -0.90679324 0.6053044 2.9174657 -3.3563259 -0.9887663 -2.1056938 -0.8694961 -1.9500437 0.38303855 0.85368204 2.386908 -1.726461 -0.40946293 -1.041863 1.1462152 1.2889248 -2.3281639 0.13262609 1.6536274 2.8109317 -0.027249277 -1.0581645 -0.24169463 -0.80714047 0.13714369 -0.99419236 2.6938415 -0.018313192 0.84457815 -2.1132221 0.8999185 1.5417659 -0.45779547 -1.554166 -1.6376506 -0.44456097 -0.8308946 -1.9954364 0.70942694 -0.7209422 1.063764 -1.3553858 -2.4363823 -2.2485025 0.3286427 0.8009845 -0.341018 0.76209646 1.2238923 1.2947235 2.2145703 1.9075637 0.5617188 -1.5822436 0.2586864 -0.23080824 -2.6450841 3.164505 4.1795754 -0.13575754 -0.3634999 4.308676 -0.5164484 -3.1015322 1.3792032 1.7236464 -0.1633989 -0.2534287 0.08113532 4.589572 -0.1580565 -1.661692 -0.6027253 -1.2607267 2.497193 2.982095 -4.4193425 -0.20759468 1.0688415 -0.8019675 -0.16768028 -0.9488354 -0.641214 -4.1354804 1.2506683 1.0816388 -1.1833061 1.5587099 1.6881496 1.8735087 -0.49396533 -2.3759336 1.2893155 -0.42014152 -3.2229466 0.41018897 -1.6606328 2.9658418 0.9549679 -1.6480572 0.34530407 -0.93970853 3.9526558 0.19720581 0.6174668 -0.96073186 -1.700997 2.8938937 3.5746055 -2.8347497 -5.346509 2.196581 0.08992215 -2.1824465 1.2752783 1.5793744 -0.017153114 -1.9482243 1.6813145 1.3391557 3.5527885 2.336208 3.9110925 0.26053065 -1.5844891 -0.43372822 -0.24127445 1.3064917 1.63452 0.23871824 -0.45845315 -0.9747148 0.47072157 0.8639069 2.2424235 -0.2838786 -0.59186983 1.3066647 0.1898117 1.9485104 1.146852 0.94756365 -1.8194988 -0.9833397 -0.0066493154 0.061016217 0.78556156 -2.1668746 -0.9660782 0.84458935 -0.11349602 -0.58579946 0.41784674 -1.2256551 1.201242 -4.324209 -0.26396862 -0.5891898 1.4009639 -2.4302087 2.0957227 0.8405647 2.1791985 -1.4722679 -1.1496457 2.757066 -1.1423607 1.6375916 -0.7247863 -1.1363529 -0.7086165 -0.4889144 1.5917995 0.85104007 -0.76349247 2.6526043 -0.18543722 -0.8853888 0.5121196 -1.8226775 0.086731635 2.1846788 1.3475287 -0.83561486 1.9646479 -1.1796806 -0.95269114 1.5127031 -0.8805882 0.23635283 0.99719805 1.3578821 -1.2165908 -0.39098266 -0.13507833 0.27317417 1.9227784 0.9322181 0.2191837 2.315635 -1.189118 0.71619964 -1.2811226 -0.35029852 1.8161619 3.0018322 0.5205071 1.572659 0.31846434 -0.70623404 -1.1513152 -2.5386357 0.6055646 -1.5695555 1.1249127 3.6143403 -0.009523168 -0.7569986 0.21633981 1.8308903 0.68979615 4.088781 1.038707 2.6648476 -3.651547 -1.6695348 -3.417418 -1.2628739 0.10548909 1.6053096 0.72570467	(R)-2-hydroxy-4-methylpentanoate is the anion of (R)-2-hydroxy-4-methylpentanoic acid. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid anion and a 2-hydroxy-4-methylvalerate. It derives from a valerate. It is a conjugate base of a (R)-2-hydroxy-4-methylpentanoic acid.
132282472	7.8915653 23.605722 5.8559713 -10.567806 7.8582826 -31.518179 -4.615306 17.847832 6.3847356 16.31647 18.0328 -17.874815 -2.6297026 10.504548 6.851637 -8.631728 9.666974 1.2606362 -45.722107 17.51722 -23.512451 -24.575006 -21.872786 -25.346176 -21.597334 12.424388 5.113668 26.47828 -9.958281 -17.404272 1.4564666 -2.1508074 3.9493332 21.02529 30.252857 11.217237 -0.16861317 29.744535 -2.0226479 5.445632 -16.728477 -3.6361473 -5.1477423 -8.181728 -23.966026 -0.691212 5.5657134 2.5325155 -2.4421463 18.74177 25.65092 -0.5548299 17.829266 12.358498 24.292513 -9.085218 1.186334 2.583956 -7.783358 -14.825136 3.7823439 -18.640171 11.087893 26.594767 -2.6622014 -1.832347 5.6895103 2.9614763 7.7945967 -2.0508845 0.8353022 7.676345 -26.817732 15.064248 -1.2446907 1.683175 -24.103113 17.434937 6.8782077 9.071944 -17.02282 -12.072163 -0.46858776 14.228338 4.904373 -4.5753603 15.163473 7.1302533 26.02165 -16.083637 -3.3845177 2.001733 11.979233 2.8697355 -7.17757 -3.6467426 16.645288 -3.6596782 9.381822 6.3896832 16.4622 11.053785 -17.704237 -2.8370314 -1.5866096 3.7011833 1.624979 -0.3942442 9.6600685 29.23531 -23.174576 0.75864357 -14.9313135 -4.3829923 19.866478 -7.204652 -6.1597996 6.3991375 19.977669 21.138449 26.64353 1.8102248 -31.277454 -1.9675232 15.974197 -38.113773 37.120693 22.587742 -9.091672 26.61163 18.793346 -3.87211 -24.843487 26.427582 36.752895 -0.061260827 13.263801 1.5374212 37.381077 21.299198 -7.4987516 -4.079085 5.439034 20.012815 38.2872 -33.004147 -13.757881 38.63151 -33.021957 4.7851257 20.493221 1.8599238 -28.7208 6.2601542 -11.970731 10.08757 27.49321 29.473019 37.740253 -14.922479 -25.452827 2.9128935 -27.880966 -13.465537 14.19082 -9.953865 40.314358 21.455448 -21.205183 1.529233 11.560342 20.264444 12.468525 -6.6287303 -1.0424871 -6.9726415 35.896286 14.886842 -10.496945 -10.684208 -0.53221637 -1.4901991 -13.102705 -1.1307075 20.005074 3.6761425 -2.7903857 -7.4221673 5.9672356 3.2396107 19.078392 20.770668 2.9301763 -4.7154794 -3.743189 12.014491 4.2596197 0.33458543 2.383246 0.94888926 -11.306216 -10.148619 16.745485 21.490751 5.943891 -2.718002 1.7441708 -4.7019324 10.880587 14.337438 2.6084347 3.4225423 1.0391471 -4.5776486 0.34132314 14.003849 -8.963388 6.9722733 17.144789 -5.4696083 -6.048056 -5.0455227 -11.606051 13.148203 -28.162512 -10.892146 -12.663682 2.0836174 0.046730198 3.5071204 0.19946302 14.129427 -8.66462 -6.990181 -2.666378 2.0375497 27.801214 -3.9044428 -10.398888 -7.713426 3.5588005 -2.9771254 -0.36644557 -6.669609 15.997181 1.9041456 2.9741278 -11.966356 -6.2953453 2.6371531 19.038553 7.965549 3.2310386 4.2800007 0.08257542 8.533376 9.266739 -30.282703 -11.525509 -4.2607064 -6.25212 -13.678422 -5.6133547 -5.3614845 9.8210125 -5.7573214 12.362684 -0.92735344 15.716935 -8.551811 -4.2239017 3.4645317 13.644172 -2.2174537 25.43695 16.956453 -6.2989926 -17.986404 5.648178 0.74559605 -1.7885697 -8.143738 -9.218028 -0.68277055 18.121893 -10.842689 -1.7057713 -8.496701 16.723995 -0.12727168 17.432875 -5.8477745 23.227724 -5.7465043 5.592836 -25.001165 1.1901555 6.7701116 10.497641 11.605913	Oscr#29-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#29. It derives from an oscr#29. It is a conjugate acid of an oscr#29-CoA(4-).
86210	-0.15806453 4.921004 -0.91648597 -3.6111374 1.4558583 -4.513932 -9.252739 3.0823157 -1.1921036 4.5790687 7.4624367 -6.6891823 0.40839994 7.6173997 3.1442957 -0.474884 4.609896 1.5610934 -10.207002 2.7239788 -4.9729905 -3.9369078 -5.324276 -4.017258 -2.9531481 1.6353359 -2.738056 9.711564 -1.3741087 -7.115676 0.94376403 -0.73765373 2.2879453 3.0698128 3.7126975 1.4777958 3.0588515 3.257802 -0.50126034 -2.1471894 -5.4006057 0.5089332 7.094671 -4.4884386 -3.8540184 -1.9524522 4.577003 -3.286083 -1.3729554 1.5553828 5.012149 -2.4073458 5.4185004 1.9134455 -0.49311113 3.7243106 -3.3417895 -0.43491232 -4.2072415 -0.76666045 1.5802511 -3.1056254 -0.3753684 8.578007 -1.6563649 -1.4699104 0.2548455 -0.029265285 0.27052653 1.3967965 -3.6998684 1.1269691 -3.1238549 -0.010444496 0.21923393 0.7902524 0.16716874 6.641398 5.3104258 5.4967427 2.398698 -1.190693 2.9173248 3.568232 -1.9070692 -2.048717 4.808723 -1.6078417 9.267248 -4.5098433 0.34984547 -5.0973244 -0.19596818 -0.976284 -0.1610046 3.549932 -2.5922656 2.504748 -6.2416625 -0.9244355 -0.23608229 -3.8238506 -5.466257 -1.2584249 4.363456 2.699704 0.3755154 -4.55734 -1.5407058 7.6099396 -3.4346633 -2.1087923 -2.7138174 -5.370813 7.350486 -4.008374 3.4987755 1.463516 2.607676 6.4661183 2.005246 -1.4296958 -5.898364 0.8294124 7.4836326 -6.9403477 7.346696 4.7900915 2.0346906 4.5505986 2.3686934 0.23862335 -8.6663475 3.7921326 8.304237 4.542897 0.63778555 -1.8086857 7.0167966 4.405717 -0.15340206 0.628929 2.733739 2.1884866 4.375639 -9.133816 -4.675082 5.6621633 -7.953791 0.48592335 3.9281135 -3.0656521 -8.891335 0.80780107 0.6699894 -0.885839 4.462326 2.8611145 4.145434 -5.46624 -0.5624491 -0.32938102 -6.935457 -3.233713 -1.9627607 -3.604155 13.390003 3.2817543 -3.8877285 -2.1203277 0.3658579 -0.22944774 5.6028657 -2.4134626 2.0289395 -4.7932334 0.8782697 -1.6342654 -4.2198834 1.5722175 2.165554 0.6364889 -4.7678857 -2.1130507 8.05662 -0.07590145 -6.5824018 3.4451373 -3.0267045 -1.4020362 11.941241 -0.033924058 -1.4847505 -4.8122315 0.7287492 -1.3603494 2.1558585 -2.7795715 0.6427974 -0.2024992 4.125965 -4.474987 3.1139455 3.3528652 1.4712212 2.9799592 2.6315506 -2.0489864 5.6532736 3.3770022 -0.35199922 4.5393753 2.653074 0.2570451 4.6773825 2.2806265 -0.96016955 1.7304531 -1.0665011 0.7113198 6.0418077 -11.470901 -7.1054263 -2.7348244 -4.4493732 -1.3028724 2.9362748 -4.1002483 2.5807574 -1.3128031 -0.12921101 4.874105 2.4430616 -2.0005043 -0.9261149 2.3157225 1.1709517 1.2288415 -1.3758166 -2.5887303 -0.09848118 -3.4157917 -4.861604 2.869356 -2.7762642 -2.4281335 2.221919 2.514417 -5.4264965 -1.6520151 3.438207 3.9709501 4.163115 -0.8308351 -3.7113867 2.3948014 3.039211 -4.278673 -0.31396812 -5.308812 -3.9351454 0.4234329 -4.884731 2.986753 -5.6637516 -3.6698365 -1.5756797 0.12170578 2.0458982 1.5040796 1.0649748 -2.1010065 -0.60271174 7.6398034 10.888292 -5.2235036 0.76939833 4.972837 -4.1555157 -1.2664188 -6.7775216 -6.4121823 -3.5120173 4.4215016 1.2055659 -3.082869 -1.867549 -2.473321 4.9212637 0.64807165 4.186306 1.0490906 7.946967 -1.832458 0.43662626 -5.636167 2.0270927 2.0219257 1.8416725 3.3830802	Metconazole is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl and geminal dimethyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal infections including alternaria, rusts, fusarium and septoria diseases. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles, a conazole fungicide and a triazole fungicide.
14035690	1.7034788 8.058819 -0.7460331 2.469759 1.2859137 -10.435889 -1.7634461 2.2250545 6.2003736 2.5210245 3.7243545 -4.0567417 -4.0861897 7.482815 2.1988 -3.7690418 2.3331425 -0.5400674 -13.279454 6.233721 -3.870431 -7.4792705 -11.902022 -1.9141076 -6.792495 3.1518564 -0.858028 2.7679825 1.4554721 -3.3614428 1.7304558 -1.3796519 3.317251 5.9851184 10.9419775 -0.88301563 0.32933873 5.119502 0.39955652 -4.7554145 -6.6243668 1.8851771 -0.43747103 0.48611158 -5.587331 0.53469056 3.257761 0.041690525 -2.2594373 4.6583214 7.526051 -3.0146327 5.018862 3.8528242 7.5213594 -0.9051917 -3.2543123 2.035248 -5.0869813 -1.2529855 3.6210928 -5.1028743 1.3479856 8.532186 -2.695587 -0.6346027 2.3493106 3.7460575 0.94096136 -3.4887342 1.4377016 1.1308088 -4.212279 2.3391213 2.0013888 0.89875245 -7.0407224 3.8936558 -0.22512461 0.17392358 -3.1777565 -4.6750526 -0.2094946 1.4788505 -2.8992212 -1.4666556 7.0732827 0.51392287 2.936224 -1.944195 -0.31148934 -0.53855705 2.257559 -1.2228689 -4.82583 -2.3765883 7.2162037 -2.143286 2.374974 -2.214621 6.4842095 2.9063904 -9.233594 -1.0641642 4.193375 1.9094383 3.0736492 2.5105443 2.565861 1.9246953 -3.3479278 1.3490852 2.43389 -1.2294517 8.667075 -4.413693 -3.7058065 -1.3255424 8.65675 4.8794694 5.4626846 2.16921 -10.183293 -1.4699876 3.9652739 -9.084701 9.015649 3.8954897 -4.3292427 5.207351 -1.079764 4.1798944 -6.2349806 6.5064683 14.193977 0.65632683 8.265535 0.34841007 8.149366 7.595698 2.4819293 -1.4701927 4.1851854 4.753132 8.589231 -0.3035373 -2.574324 10.33234 -8.42416 -0.8355558 5.4905195 2.4032435 -7.3532114 -0.48532444 0.5736097 2.7505434 8.715876 5.6742973 6.4835377 -3.2012532 -7.507702 0.6033505 -6.3539143 0.22822237 3.9494052 -3.777402 13.863929 3.271042 -7.1388636 -1.8337412 3.3240821 4.484829 5.0650215 -2.950791 -3.020568 0.4376517 8.02292 3.6458724 2.3536344 3.1215303 -6.3469253 0.9585549 -5.0957727 -0.5127137 1.3848219 -0.30545273 3.9425087 -5.635731 4.0373535 -2.780765 3.5867548 2.1800754 -0.6323478 2.4031184 -1.5585184 4.7247806 1.5688381 -1.2742001 -0.0227333 0.34904373 -1.6422122 -0.80404484 3.1564126 7.6578283 5.082324 -0.6093095 1.0659499 -0.80626094 2.0679526 4.4913125 2.3565426 -1.7173527 -3.3426008 -2.7367005 -2.7600465 3.8677647 0.04293593 3.2949865 4.567774 -3.3302975 -3.0818856 -5.455911 -0.6367763 4.3643556 -0.7973599 -6.0494 -5.777187 -2.23285 0.4708041 0.5672619 0.15911983 0.78007674 0.84129393 5.6278353 -1.1273454 -1.4471915 4.8539734 -0.3391017 -5.5479574 -2.7982438 0.4349963 -4.717007 -5.0774846 -0.647448 4.800314 -1.0485017 1.8768481 -3.7476265 -2.02247 -3.3021975 6.136729 1.3845075 -0.3327962 4.8194675 4.089424 5.398267 1.221517 -9.165132 -5.722957 0.14722747 -3.79237 -2.2010252 0.32587084 0.35840514 0.9797157 -3.6256845 3.373989 0.29888463 5.0646462 -0.6789458 0.8456775 1.1787479 4.03594 -2.3957312 9.48746 7.16957 2.177378 -3.8961308 -0.38278466 3.2231436 2.1878414 -4.0345297 -2.2150328 0.8213601 3.8332872 -6.009962 -4.874546 -4.840621 4.663941 0.3637886 2.5198765 -3.7634068 7.61988 -1.5429553 2.6952832 -5.7034335 -1.6289468 -2.088837 4.644235 2.3830645	5-phospho-alpha-D-ribose cyclic-1,2-phosphate is a ribose bisphosphate that is the cyclic-1,2-phosphate derivative of 5-phospho-alpha-D-ribose. It is a conjugate acid of a 5-phosphonato-alpha-D-ribose cyclic-1,2-phosphate(3-).
5578	-3.9018447 4.0754013 -1.1636891 -1.7457767 1.6514827 -5.6208177 -8.902905 -0.054927588 -0.13423686 2.6985292 7.8559446 -10.015328 0.8316252 13.534946 5.9953427 -1.0512183 2.8549154 -0.12840775 -13.42992 5.2690725 -2.386206 -1.7110449 -0.85731876 -4.628112 -3.4522908 -0.20376255 -3.463634 8.628478 -1.2972261 -2.3637326 4.0995607 0.015985422 4.4073963 5.5065613 3.1111753 3.7679129 -0.80149275 2.80109 3.29588 -4.4896812 -0.78168535 3.1001472 -2.886012 -6.0256147 -0.03621027 -6.4755545 5.6280575 -4.888915 3.697515 4.3106995 4.2014456 -3.7508416 3.6351883 4.1955085 0.112818785 0.3889306 -1.7164165 -4.2639694 -5.320461 -4.9741955 -4.4467306 -1.5104121 -1.7470872 4.819098 -0.47301877 -4.0472507 0.12151845 0.59820276 -0.31985766 5.3935165 0.8949511 -0.31612608 -3.9326167 0.22493757 -2.2221646 0.65388525 -6.6367307 9.700615 6.781678 7.87162 -0.8183293 -3.9497712 0.3992247 1.5406566 0.6948301 0.6460213 -1.0676016 -2.95879 9.738212 -3.9818165 -4.605933 -3.81738 1.9734175 -1.6668576 2.4716704 1.8182392 2.1107683 0.06052451 -0.65444344 -0.82768667 0.62676305 -5.8303924 -5.83801 -2.4358492 2.0702562 2.638104 3.9245875 -6.4080505 2.729042 2.7047477 -4.4672513 -2.2496552 -6.346209 -3.2401712 8.475155 -2.2526476 3.7755625 1.2055236 3.7081842 4.073051 5.741869 -1.2192202 -6.4639297 0.90793467 7.6863937 -7.6965666 9.872162 3.5925791 -4.1568556 3.6190133 4.449941 1.3971254 -8.496671 4.107351 10.170448 3.4309168 -0.5527758 -0.7843179 5.797033 7.084433 -3.3968794 -2.499252 -2.409217 3.7389712 7.516094 -7.243728 -2.6628277 2.9474342 -8.549613 2.6271837 7.8945565 -1.1547555 -13.165471 1.5216172 -3.5440378 3.7999074 7.1411347 1.6353282 3.9792058 -7.447728 -4.222292 -1.0588564 -4.899907 -3.3545525 8.537662 -5.812414 9.694317 6.4938135 -0.72857296 -1.586129 1.7682116 -0.66325223 6.7313366 -2.7885847 4.5354023 -2.4621267 3.3016958 1.5955441 -1.9841667 -0.48688072 3.2171433 -1.4542756 -1.447441 -5.5426307 7.9348536 -2.4978685 -4.7102194 3.0306523 1.5980515 0.84721273 5.6316004 -2.164645 0.20123458 -1.3383698 -3.770751 -0.2963361 -1.762655 -5.058487 0.9601431 -2.6034207 3.7399013 -4.5912943 3.6579149 2.854944 0.71771836 1.3702408 -1.6063907 -1.9281125 6.2544136 3.4727151 -3.18953 6.8184433 2.5924203 3.06099 3.4158292 3.524178 0.3410319 8.045452 -0.42245543 -1.5252349 4.0175204 -12.706318 -5.788702 1.372972 -7.8770413 -2.8103218 7.1532445 -5.8820863 0.46944937 -4.9428535 0.3269281 9.100143 -1.0503426 -4.1462393 -0.30346853 3.5356233 0.9188367 -0.6832814 2.376724 0.24355318 1.3458374 -5.1715717 -2.0034425 -0.83006954 1.2008009 -0.983776 3.964835 -0.8458531 -0.28877443 0.74876916 -0.13841428 3.136553 6.2879295 0.19147334 -2.4978642 1.0759001 0.8509126 -7.689734 0.9982399 -5.898024 -2.106927 -4.8167953 -4.8992667 5.409466 -3.4776762 -0.039794907 -2.9713511 2.8550615 -0.90411437 4.77311 0.93260366 -1.1507916 2.5942714 5.5060177 10.733702 -4.6922393 5.6683946 2.4891186 2.2044582 -0.4431297 -5.8915353 -6.2119174 -6.0926046 5.845332 5.979972 -4.8322954 5.444805 0.06108473 2.8707852 -4.459445 2.3755662 0.8051838 6.442527 -4.1228085 1.8193802 -4.3146443 -0.67833483 1.2522987 -1.2256908 4.2332735	Trimethoprim is an aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen, an antibacterial drug and a diuretic. It is a member of methoxybenzenes and an aminopyrimidine.
132282488	7.371037 23.231853 5.570449 -10.901165 8.909233 -31.194288 -3.719379 19.117462 6.4177837 15.964741 16.250559 -19.182734 -4.1515584 9.38339 5.7054925 -9.10209 8.195206 1.7725482 -45.754856 16.418224 -24.77226 -25.126587 -22.074663 -26.50527 -20.70918 14.080135 4.2760453 25.716227 -10.280937 -17.377718 1.6811174 -3.097218 4.4634995 21.531586 28.765951 11.255936 -1.9261436 32.49406 -2.85721 6.8700066 -18.291315 -4.79203 -4.5454874 -8.165937 -25.9511 -1.6330758 5.1051617 3.462314 -2.172854 20.273767 25.982193 -0.20978063 18.74174 13.34482 25.448078 -9.962751 2.3242993 1.4981183 -7.8887386 -14.700387 3.4546819 -20.99025 11.494411 27.85069 -1.3969197 -2.4763377 5.0760593 2.5302052 7.463449 -0.6886704 -0.2223181 7.466999 -26.473722 16.30688 -1.0535775 1.0496782 -22.71759 17.246172 5.9742575 8.48215 -17.612198 -13.031388 -0.6566794 14.10105 5.193192 -4.233889 17.22155 8.3805685 27.135458 -16.130781 -3.12083 3.5541632 12.163315 2.8303745 -6.3492465 -3.3125982 17.142956 -3.4634676 10.710725 7.6977882 16.896578 12.115263 -18.129845 -2.8136253 -3.4113538 4.0751843 1.9704466 0.397752 10.202238 30.759344 -23.471363 2.3866005 -14.759267 -3.3070135 19.86444 -7.3069587 -4.4867916 5.548531 20.1387 21.794155 27.310648 3.1490798 -34.64685 -2.1685483 15.343496 -38.327225 37.1024 22.921198 -7.2773104 26.566132 20.64888 -4.345758 -24.491817 26.610203 37.148468 0.04958734 13.9405985 2.7156966 38.920174 19.771683 -9.2594185 -3.9833481 5.240375 20.83526 40.083885 -33.97224 -14.296317 39.80198 -33.981773 6.0382547 22.167582 2.0881505 -29.267267 6.5125856 -13.559659 11.207086 29.784534 31.194681 39.298462 -14.046552 -26.351522 2.324185 -29.658785 -14.538873 14.41583 -9.625849 41.281612 21.988167 -21.584929 2.8647943 12.605369 20.621576 12.4359255 -7.217096 -1.1879125 -7.447759 37.739246 15.824483 -12.9717 -13.394006 -0.14344499 -1.1784871 -13.237857 -0.6589248 21.180191 4.5508785 -2.6085691 -6.9481134 7.2778563 4.999916 19.614418 22.47286 1.5169504 -4.630574 -5.1603274 11.094306 2.59611 2.635098 2.7021554 0.6315666 -13.426818 -11.05267 17.307695 22.415274 6.4571266 -3.987047 1.6133777 -3.6213307 10.182358 15.197096 2.521876 2.675776 1.1317765 -5.708102 -0.26773658 14.411529 -11.281852 7.5941935 18.841696 -5.9929266 -6.571993 -5.516073 -11.757921 13.48745 -30.823507 -11.56935 -12.78773 2.525728 -1.6012576 4.564707 -0.39391834 13.811656 -10.388617 -7.466452 -2.5571063 2.9072537 29.835384 -2.5649424 -9.928193 -6.096934 3.9334178 -3.6055717 0.15851352 -6.7118187 16.931683 1.4508995 4.342818 -12.757421 -6.5902395 2.3798754 19.619396 7.5022917 2.774251 4.274513 0.12747383 8.7576475 9.027653 -31.383366 -12.795525 -4.802717 -6.246607 -14.598863 -4.6261773 -5.9980445 11.215096 -6.5548034 10.689912 -2.9171216 16.638119 -8.93319 -5.310953 3.4412751 14.218994 -1.930435 26.224974 17.936268 -7.6064844 -19.870949 6.3109064 0.058922395 -1.9354676 -9.89933 -9.199979 -1.8954358 19.726824 -11.12953 -1.5902139 -7.9851685 17.628128 -0.26300314 19.309433 -5.48618 24.495668 -5.331391 6.172409 -27.070776 2.57609 6.2297883 11.766855 12.869212	Oscr#34-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#34. It derives from an oscr#34. It is a conjugate acid of an oscr#34-CoA(4-).
86290062	4.0354986 6.9976454 1.2800955 -6.0360684 1.4001932 -4.549505 -9.379404 3.0555696 -7.5041184 2.0484092 9.633195 -7.7531343 -0.31192783 3.9358761 0.38384688 -0.82733995 2.8728113 3.7286284 -6.512359 4.416732 -6.4937935 -3.8760679 -6.35024 -8.997385 -2.4149737 2.7592123 -0.3308732 10.049806 -3.319329 -4.671094 4.5878205 -5.2374597 1.0557175 6.1333313 5.453382 2.825476 -0.49848476 8.212054 -2.4171817 0.035601556 -6.372938 -4.040905 4.832909 -1.4645802 -2.7977333 -3.3402042 4.4876714 -2.6307895 -1.8983327 5.1680408 8.460932 0.2998431 5.0391293 2.6765559 0.92109823 -0.05522147 0.118245274 1.9515712 -2.8678842 -1.0114576 0.994715 -7.560593 -0.22224766 11.148559 3.3975315 1.2769169 1.0009084 -1.6485982 2.095415 -0.15424854 -1.4360969 -0.056983322 -1.4342759 0.91022325 -0.9864147 -1.1274846 -3.7470243 12.412129 5.782231 4.8528366 -5.0452256 -3.7906477 1.0517958 6.923626 2.2959843 -6.2138214 3.017056 -2.635445 17.15237 -4.1592426 0.76996166 -1.9548001 -1.3608397 0.8598305 -2.6971014 4.6341453 -1.7028286 -0.18862134 -2.2137308 3.7959685 2.9667997 -3.9744337 -8.427247 -4.899581 1.3209952 4.525287 -2.7633424 -1.9726987 1.2709888 7.3478823 -5.3572044 -1.4408321 -3.9805393 0.8060206 8.391725 -4.773779 -3.2732491 2.429771 6.17836 8.374652 4.5018425 2.821121 -6.512561 0.03156325 8.275051 -13.07503 9.560307 9.831883 1.288352 5.172369 5.4366064 0.5701051 -9.713407 5.613965 8.657767 1.5030211 2.3963375 -1.2279462 7.7601175 2.5489523 -2.6121035 1.0373716 3.5286036 6.2773194 7.738224 -9.703457 -3.0922918 7.505823 -7.577644 1.8067086 1.4154885 -0.711939 -8.076577 2.051681 -2.1013808 0.25426936 5.1662464 3.6118922 8.309796 -4.9488525 -6.3875656 -0.006341912 -6.621463 -7.458753 4.4629793 -2.6003795 10.0943985 6.2939262 -2.6679583 0.20939621 -1.3085886 5.606893 2.8373687 -1.7629762 -2.8745358 -0.8321941 7.2538233 6.2048635 -10.929491 -6.0126133 1.9086653 2.047309 -8.164373 1.4172275 7.233472 3.331312 -2.0601907 1.3515444 2.198216 6.185335 7.3111405 5.78333 0.55560315 -1.4748402 -4.305186 -1.0537182 4.5441904 2.4258742 2.6437218 1.3421762 0.86042976 -3.0717175 4.0272183 5.7547803 3.2857208 -0.5977375 0.39245096 0.8848029 0.4285072 5.360709 -0.5935133 -0.64746475 2.9140134 -4.681526 4.4956455 2.1973424 -3.9857383 -4.765194 -0.60213196 -0.90926796 5.598008 -2.1520944 -6.50189 -2.738391 -10.295763 -1.7399727 -0.14462635 -1.3816191 -2.8167202 3.30754 -0.58015776 2.0693488 1.315455 -2.3177235 3.170936 2.2810936 1.99908 4.287697 -4.220088 -1.1892599 1.469601 -7.336326 -3.8788724 0.11050312 0.35756022 -1.8974144 3.8423076 0.32557008 -9.000236 3.526411 7.371085 5.827124 6.402507 2.0784504 -2.5223584 -0.989521 7.2101855 -6.9303575 -2.855257 -7.8626723 -1.6312933 -3.90929 -4.233687 0.11097792 -3.4184792 -1.805623 -2.52693 -2.6015453 8.931426 2.7992113 -1.2482045 -4.767163 -0.46336702 5.9169974 11.387123 -1.7156503 -2.8490057 0.0045212954 -2.406516 -3.422839 -11.167737 -4.569637 -6.3926716 6.196637 8.997775 -2.538742 0.4228118 -2.839969 7.6619496 2.1591585 6.9500976 1.9751918 10.176725 -3.0875766 2.9369013 -10.556187 1.0619439 -2.4839988 1.0794594 6.1682944	Eliglustat(1+) is an organic cation obtained by protonation of the tertiary amino function of eliglustat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eliglustat.
14456347	1.1960242 7.581782 -1.4779931 -4.3466096 -0.11358605 -2.9307215 -9.509281 3.0333426 -7.9919944 2.8825328 5.616843 -5.338023 -0.031804733 7.398385 1.6216416 -1.541724 3.693104 2.387436 -5.9477363 3.6289976 -5.6545744 3.1877334 -4.4012566 -6.950917 -1.0071359 -0.4541506 -0.7826235 9.857679 -2.5774772 -2.9599729 0.27086776 -1.0690249 0.36692357 2.1228335 1.9579582 2.0743308 3.7023435 1.3420882 -1.7262434 -1.4235786 -5.1453514 0.8548873 5.0110264 -3.2509649 -3.8882926 -2.8699918 7.0397196 -4.263451 -2.2759082 1.6559327 7.3925414 0.87662804 1.5760412 0.6551278 -3.736113 -0.8174099 -1.6297663 -3.3061905 -6.408418 -0.56936014 0.94683444 -2.3320067 -1.2994035 5.2493405 0.8555059 3.0996463 -2.4657001 -1.0154703 0.39615256 2.2906811 -2.0012403 3.6697319 -1.7722156 -0.31872272 -0.72939014 -0.85382676 -1.2706243 9.784102 5.1129885 7.7100964 -0.379157 -3.1869206 1.6805972 2.7617962 -0.5347117 -4.2538214 3.4650936 -3.3802366 12.4808855 -3.6032977 -1.0483238 -7.138381 -0.97989345 0.6310438 -1.2537206 5.420298 -4.084932 -0.24246648 -7.0775657 1.1647131 -2.1125479 -4.9975286 -5.8851185 -3.2222533 2.917324 2.0492463 -0.32018256 -4.8406124 0.21573642 2.5745778 -0.8831521 -5.3849506 -4.8008604 -1.1737299 7.586804 -4.663492 2.5991995 1.0724783 2.0894036 5.961028 0.054292824 0.17113592 -6.162408 0.67987216 8.336163 -8.780687 5.5779305 6.75714 2.9893198 2.089688 6.792393 0.26527122 -10.175321 5.347433 6.5075345 2.8259318 -1.7563295 -4.092004 1.0781355 3.4118636 -2.2814403 0.041832287 1.5809284 5.31909 8.746682 -6.464312 -2.310672 4.5206666 -4.792594 3.2898853 7.0970182 -4.8524823 -9.957545 1.4563253 -2.10435 -0.67152214 2.1693468 0.94067913 3.4358885 -6.920832 -2.7989028 -1.782826 -7.4866953 -4.801983 2.1795084 -3.836784 11.115928 4.6145477 -1.6973433 -3.3246996 -2.9175854 -1.7915692 6.296896 -2.0690777 2.9643779 -3.5034246 1.7988713 0.7318535 -9.110546 -2.013091 8.799597 0.33614296 -4.8832974 0.2364464 5.517533 0.7425673 -3.2824123 3.4341261 -3.0092223 2.726814 6.873439 -0.98328245 1.617815 -4.1608863 -5.992413 -1.4626553 1.2079324 0.10028089 -0.20761102 1.0798913 3.2299147 -7.3216705 1.8635789 3.5179958 2.5404255 2.175717 1.779094 -2.448046 3.8124163 5.0215693 0.1870325 3.5009196 1.124577 1.3919277 5.4176865 0.34991974 -1.9533176 -0.44118813 -0.52694476 -1.3000205 5.3598275 -8.757962 -6.0019584 -5.5091662 -8.411615 -0.6289902 4.470746 -2.9293914 -1.3471965 -0.4168953 -1.036153 5.3889375 2.5898626 -1.1322067 -0.24768823 0.8762394 -2.006036 0.5292198 1.6534556 -1.9133689 -1.0998311 -5.755293 -4.2582064 -0.7943928 -2.574012 -1.8160295 2.677321 0.4667372 -5.361941 3.8416805 3.9942071 6.58444 6.9580545 -2.033904 -4.854845 0.76919633 4.067414 -6.350667 -0.49513552 -7.5840335 -2.9374506 -0.72254384 -6.0736785 3.3109322 -5.882985 -2.7526293 -3.703884 -0.22095522 2.7462215 5.9155464 1.5273119 -1.8608173 0.12726733 6.760395 12.026115 -4.9935875 0.03387752 1.9660251 -2.3955357 -2.6582417 -8.263912 -8.12855 -8.06735 6.0114417 4.8459916 -2.989158 3.927424 -2.264721 4.9908004 -0.30417463 2.2991712 1.8504121 7.132774 -2.8471832 2.4600875 -4.659208 0.55271673 -0.18405324 -1.5569499 5.3420687	(S)-benproperine is a 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has S configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is a conjugate base of a (S)-benproperine(1+). It is an enantiomer of a (R)-benproperine.
54706660	-1.5960782 2.7135854 -1.7652879 -1.7199593 -0.15330732 -4.288772 -4.2296968 1.6952512 -0.42076772 -0.048537023 2.6401975 -3.5898602 -0.15501587 2.5233483 1.3661652 -0.030854434 1.0798601 -0.09353593 -5.714193 2.5359445 -2.8460062 -3.0314016 0.71654254 -4.1034646 0.29232153 -0.37325108 -0.7920274 2.7743113 -1.1487886 -2.9954054 -1.4657828 -1.6797398 3.043878 2.9240031 0.046336383 4.243069 1.0038781 1.3479983 0.7016376 1.1894515 -2.2490726 0.32809672 0.5755151 -3.3473713 -0.5703764 -0.32770827 3.4419296 -2.314801 -1.4871695 1.7635307 3.4243248 0.114380315 2.1176946 2.6910508 0.3788888 0.3329531 -3.014975 -2.610416 -2.01195 0.2647409 -0.49033642 -0.44489244 -0.8957612 0.4668601 -1.4423451 1.6192268 1.5008233 2.185413 -1.2795076 1.7597106 2.1078799 1.7007083 -0.40920365 -0.9805788 -1.9304767 -1.4009608 -2.0654583 2.2895212 4.752266 4.0036 1.1959913 -3.2916436 0.055762336 -0.32368648 0.0513728 -1.0738019 -1.3400934 1.2659446 3.4979591 -0.6299349 -0.79151654 -2.7167149 -0.035671085 0.9414421 0.25912523 1.1219741 0.40548712 -0.61685795 -4.3544946 0.36370766 -0.12810457 -2.4733233 -3.771786 -1.8249443 1.7248536 -0.34587973 -0.4905318 -1.2089378 0.69493055 0.6820217 -0.7402996 -2.0462043 -1.4561925 -1.740184 2.8377445 -1.1581044 1.6699091 0.8978265 0.5508789 3.0597062 1.6982422 -2.3069434 -2.5791683 -1.7827177 2.7292204 -1.604499 2.5924163 2.7808897 -0.23690993 -0.09187913 2.2444382 0.1147427 -4.938283 1.8409714 4.1769533 3.0905774 -0.45828074 -2.7612293 3.0929725 2.9270668 -0.22726505 -0.6827799 -1.5542607 0.8596869 4.5723534 -5.2436514 -2.0729687 1.8992172 -2.294838 0.40711263 3.5166621 -2.0588474 -5.1421986 0.29094806 0.7132316 0.19752994 4.0719895 -0.556671 -0.62831426 -2.5398698 -1.0119796 -0.9358931 -1.718836 -0.27933294 3.2510552 -3.4351206 6.07552 1.9220272 -2.9131372 -1.2109458 -0.2324917 -0.536996 4.037345 -1.8975996 1.7503637 -1.4882386 3.1518192 0.4506225 -1.4583038 0.08383867 3.3011048 -1.0015827 -4.1528034 -1.2773418 1.4958633 -0.047143504 -4.233655 1.6530576 -0.6031449 0.050072648 4.1254086 0.05247885 0.27766475 0.09565747 -3.6939356 -1.150895 2.351661 -1.7117292 -1.0290463 -1.6563836 -0.46570188 -4.121706 0.6873688 2.2172685 -0.2710263 0.34732857 1.0730557 -1.5085591 3.3182669 1.726385 -1.983052 3.8737662 1.2421302 -0.035628296 4.4023485 -0.49903694 -2.114325 0.2855312 0.6402028 -1.151062 1.3261056 -3.2710166 -4.331516 -0.18807511 -3.1362925 0.3877029 2.6661792 -2.1921709 1.0740495 -2.5177305 1.528245 4.99949 0.9231165 -0.65618634 -1.0925437 -0.23394968 -0.67663074 0.13746345 0.15642056 0.6321152 0.2768416 -2.9374907 -1.8771623 1.9836653 -0.73966235 -2.8183942 3.1400743 1.3391824 -2.4633002 0.41664156 1.9279894 2.0606048 1.5991715 -0.6835062 -2.9021983 -1.0257934 2.3735318 -1.477274 1.464561 -3.5537443 -0.03460467 -1.546464 -1.9912057 1.9528124 -3.9716475 -1.046705 -0.155647 0.54972446 0.28072447 1.1877923 1.7956412 -0.5928167 1.5515225 5.832293 5.0482535 -2.2017877 1.8994734 2.849987 -1.1277831 -0.39374042 -4.0890207 -2.9926808 -1.1303135 2.7148225 1.4530289 -1.4539334 1.8509212 -0.8620093 1.5660968 -0.14467615 1.9110063 1.0370013 2.0464256 -2.5159774 2.0942848 -1.4914831 1.4488779 1.0830274 1.5279615 2.5054681	5-chlorosalicylate is conjugate base of 5-chlorosalicylic acid. It is a chlorobenzoate and a hydroxybenzoate. It is a conjugate base of a 5-chlorosalicylic acid.
5366074	2.9354873 2.5413036 -1.783393 -1.5717074 -3.8240826 -1.9246628 -3.798696 0.48351672 -1.9660819 4.247798 6.782884 -3.543457 2.6857123 5.4591713 2.8665483 -2.605629 4.707751 -0.40865743 -5.2167897 2.5227616 -1.039281 -5.4905653 -1.2255183 -2.0039408 -2.7954612 0.4091777 1.8427305 7.0415993 -1.4504089 -4.9681873 -0.5082949 -0.76461375 -0.41309124 3.816796 4.962543 2.278188 1.6737554 1.3984224 0.1023972 -0.24348712 0.3480723 2.0669684 4.4960155 -4.05083 -0.99640137 -0.32595772 1.3584186 -2.2896497 -0.16289943 0.3880456 5.2829533 -2.3222933 2.0329123 1.5080415 -0.32307896 2.4257295 -1.4207683 0.10862506 -0.7057325 -0.60943115 3.305449 -1.4740884 -1.9904815 4.223009 -2.3508842 0.38312078 1.350936 3.6067836 0.40495253 -2.2447743 0.38543153 1.5378833 -5.093024 -2.105384 0.049062565 -1.5905675 -2.6450174 3.8882651 3.5909274 3.5675976 -0.6458047 -1.2664863 0.53009754 4.433714 1.3222353 -2.5545888 -1.8569314 -3.9059129 4.73379 -2.2669878 0.17057568 -0.6914336 1.5745668 1.1127455 -0.16451117 2.4122088 0.58750767 1.0036607 -4.225774 -0.88796407 0.99519 -6.1350493 -2.1507034 -0.43534812 1.4871157 1.8536261 -0.7738335 -4.00425 -0.32512155 1.7690479 -1.9328624 1.0906998 -4.092152 -3.3074682 2.1341627 -1.3070049 -0.29327288 1.0846868 1.547749 4.3740177 1.7086222 -0.735896 1.6545657 -0.592438 3.5761566 -6.181718 4.9975615 1.2671933 -1.0975662 3.5992496 2.2795658 -0.67965704 -5.33518 0.6181949 3.3747764 1.206054 0.6734775 0.33994457 4.1145396 5.1176763 -0.07255012 0.53626806 -1.0652844 2.0027637 3.0014517 -6.6173496 -3.4581985 1.9541562 -1.4581652 -1.3991889 -1.8917192 -2.9341831 -5.4836903 1.6886986 1.0794969 -2.202747 -0.4109219 2.630296 2.3984528 -4.267674 -1.8143443 2.5367596 -0.3036475 -1.5074675 0.63828075 0.11993776 3.3514585 4.284721 -3.9849403 -1.2720112 -0.25264078 4.6426873 0.68751675 1.9287486 -0.68741584 -1.1445572 0.97218835 2.41933 -0.34725544 0.3290471 1.3719616 0.9173728 -4.569841 -2.0786932 1.109641 -1.2328167 -7.802863 2.8694553 -0.86439544 1.3459471 3.5815566 2.7612958 1.127409 -2.301175 2.011543 -0.03689 4.8357906 -1.71791 1.7594734 1.7823088 1.3476027 -1.031563 0.92129904 2.6813495 -1.3050567 0.79211557 2.5769236 -2.7883863 3.3846009 0.65752655 -0.45057797 3.1628153 1.7465837 -1.8576058 3.3675907 -0.9504178 -0.37433016 -0.6811295 0.3725303 -0.20114236 2.615409 -1.0220481 -3.232696 -0.62255913 -2.68198 0.22187343 1.2171282 -0.10105698 0.9948907 1.5937318 1.6750919 5.061468 1.3871565 -4.168309 1.2335722 -0.8965488 -0.7630706 -1.925366 -1.5227873 -4.946288 -1.3847826 -0.48858562 -2.3125026 0.036894217 -3.2742093 -0.8337934 -0.08203253 1.8861843 -3.8554041 -0.8949744 0.7405291 2.6082017 0.8346058 0.00854335 0.37667006 1.0007411 3.5467997 -0.59474397 0.45586053 -3.263728 -2.0571356 -0.98765236 -5.4224696 -0.563484 -3.7974389 0.31547534 2.4329016 -0.5843644 1.2084916 -0.33789545 0.51263696 -1.4462085 -0.13719986 4.082037 -0.56359303 -2.0480018 1.2207683 4.8877406 0.33377624 -1.9772956 -6.0061445 1.8974271 -1.2626978 2.8557618 1.0161808 0.3109336 -2.1164587 1.9246953 2.1764266 3.0265453 1.5796078 1.3022503 2.9804382 0.2596167 -1.2658864 -3.3768954 1.9324768 0.5332356 -0.72671086 2.7952347	Beta-damascenone is a cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group. It has a role as a fragrance, a volatile oil component and a plant metabolite. It is an enone, an apo carotenoid monoterpenoid and a cyclic monoterpene ketone.
31276	0.021956045 1.1318071 -0.72586226 -2.3938951 -1.8017955 -2.2822843 -0.82544124 0.20225757 0.0060668513 0.9295255 1.1845454 -2.685394 -0.17525645 0.76251286 -0.50646794 -0.9595303 -0.042916298 -1.1328669 -3.0096939 0.16191044 -1.3104413 -1.6175334 -1.1651772 -2.2217228 -1.6222019 -1.3544306 0.46899736 4.087181 -1.0716157 -1.9404683 0.9044749 -1.6046363 -1.6987362 1.816634 3.1188703 1.2362396 -0.8411878 2.0079908 -0.8384442 0.5721026 0.25665814 0.87239504 -0.34127703 -2.3303752 -2.677412 -1.1414667 0.2723601 0.9696099 0.93124646 2.9128382 2.4437318 -0.5916788 0.8958762 1.3272606 1.002895 -1.0279536 0.9085951 -0.8016518 -0.6783017 -1.6081474 -0.969494 -2.430883 1.5827563 3.5670269 -1.0969993 1.5257163 2.2747889 -0.2652142 0.73545706 0.20751557 0.08600877 2.1702504 -3.5693972 0.21271895 -1.3842883 -0.43701455 -3.1230295 2.219599 0.97876817 1.9141898 -2.2324724 0.41897535 -1.1034367 1.9044249 1.1756816 -1.6069984 0.7607503 0.4668573 4.7701902 -1.298989 -1.2781323 0.3306818 0.073052675 0.5329604 -0.76632005 0.91002506 1.0074815 0.5202564 0.333931 0.550514 1.2857643 -0.29245788 -0.9866146 -0.5974864 -1.5689391 0.31250358 -1.3099893 -0.9961892 -0.5111452 2.688826 -1.4959646 -1.3713827 -3.284455 -0.1594878 0.73122776 -0.5078621 0.45020077 2.1169126 0.51764965 2.8004034 0.98752993 1.1820264 -0.0786657 0.51373714 -0.46571457 -4.2316794 3.5186667 3.5197997 -0.0102768615 1.7523788 3.9350667 -1.1381459 -3.3016136 2.283678 1.613879 0.3472615 -0.20173725 1.94717 5.2591887 1.510862 -2.3524227 -0.45132262 -2.0049174 1.4656117 2.5112786 -5.76894 -1.0366832 1.9673736 -2.1994321 -0.003448531 -0.6390677 -0.38818616 -3.2875016 1.8979726 0.47246155 -0.6979764 1.007861 2.2372882 3.4445822 -1.432367 -3.1939058 0.4848574 -1.0538957 -2.997056 0.38394296 -0.78337765 2.8458767 2.5202339 -3.0401142 0.9385135 1.3349192 4.1777153 0.072101764 1.6607053 -1.2962425 -2.1637173 3.0611527 4.0033526 -3.563614 -4.2866163 0.9015043 0.2769215 -1.9325206 0.6810907 0.9727053 1.012074 -1.4624827 2.1788895 0.03416898 2.427381 1.516915 3.4104273 0.45735842 -0.88816774 0.927468 -1.2731259 1.885702 1.7812029 0.8648097 1.1192299 -1.5439205 0.12528895 0.38142347 3.0193293 -0.52153206 -0.7089509 1.0918074 0.52721804 0.7673266 1.2728889 -0.50513345 -1.976727 -0.91589856 -2.101468 -0.35643396 1.5695544 -0.9051329 0.037450574 1.6258584 1.1527858 -0.62540597 1.0601556 -2.103731 0.9986421 -3.807852 0.54106194 -0.67438626 1.7089083 -1.6863524 1.7215066 1.2739778 1.809585 -1.7026331 -1.8798043 1.6207658 0.5729732 1.8314135 -0.4457933 -1.6039071 -1.056854 -0.55631846 2.2388222 1.2141702 -0.5475603 0.94156593 -0.034577012 0.22118612 0.4555616 -1.3432786 -0.27690655 1.3932654 0.41450536 0.08508499 0.55249053 -0.4366309 -0.7490587 0.5072875 -0.5703748 -0.096601464 0.6400751 0.71319276 -0.8869804 -1.0011255 -0.62122065 1.0774212 1.5578481 -0.34377033 0.44014174 0.6530475 -1.0268668 -0.31664568 -2.275426 0.4743553 1.6694372 2.1694455 0.72659767 0.16496512 -0.19093633 0.5559521 -0.27107045 -2.916921 0.7213787 -0.96264094 0.4999591 2.3237877 -0.024522841 0.05447502 -0.6034179 1.8589761 1.1828736 3.0307918 1.2537239 2.7368262 -2.5542479 -0.08859451 -4.2631087 -0.88591236 -0.09122685 0.22982034 1.551432	Isoamyl acetate is the acetate ester of isoamylol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It derives from an isoamylol.
72193661	-2.953277 7.834322 1.1204021 -3.1425958 0.6175297 -21.36045 -5.4578233 3.0970042 9.348121 3.6100013 6.8625374 -12.137961 -6.5095224 18.110506 11.184872 -0.24603467 9.668812 -5.156204 -29.113344 12.900851 -8.484468 -16.339552 -6.951824 -9.51297 -5.086146 1.4999131 -0.77414834 12.019429 -1.6969948 -5.7248235 1.4680316 -1.1848352 7.99317 10.252222 13.124069 3.5112362 -2.2373846 8.745778 2.3342228 -2.7136707 -11.302178 3.7670279 -2.1564362 -5.689706 1.4380305 -1.764183 9.5342865 -0.5594338 0.79042375 22.678377 11.62037 -2.9071002 8.852819 3.8829696 8.570367 3.4149232 -9.573359 2.5787482 -5.503359 -1.3820277 -0.21373983 -9.02841 -2.7768104 5.20023 -3.890348 -2.4150832 3.7310135 5.4962616 -2.1591873 -1.810987 4.6086226 1.394297 -6.259913 5.0631485 -1.4295907 -8.8211355 -18.73092 19.894129 7.270016 8.538047 -4.507161 -10.49536 -1.8516173 1.4643162 3.986498 -2.9303555 5.6679025 -0.9554429 15.259363 -8.264477 -1.8791 -9.261155 -1.2052643 0.63675433 0.8852774 -2.6332278 7.4558406 1.8315458 -5.0120893 -2.3941746 5.4291625 -8.227667 -16.46626 -2.2327132 13.965321 4.8707447 -1.014307 -3.808581 3.5973244 1.5006897 -9.825565 2.274088 1.8027416 -1.4237264 19.676582 -11.0387945 -3.1114817 1.1200824 11.688838 11.795375 11.385198 2.10003 -13.839839 -7.0749516 11.882196 -20.55811 14.345112 11.809741 -15.259848 6.543204 0.65292203 4.160301 -15.282219 8.358416 26.028946 10.492945 2.4847777 -6.884449 12.287346 17.556046 -7.9984508 -2.362114 1.0708792 7.8525443 25.047152 -10.115428 -6.6150327 10.936881 -14.360525 1.7431927 16.326511 -0.89753735 -19.86445 4.4329886 -5.6837635 8.09222 18.391563 7.6101913 11.683555 -11.7779455 -14.461145 1.1950002 -6.7347007 -4.1184053 13.88452 -4.891647 30.358332 9.458391 -8.38818 -5.403204 5.644568 9.929719 11.9134035 -5.3787613 0.2740228 0.4697331 12.532552 7.5266957 -6.3204327 4.7094574 -3.5573816 -1.3741883 -17.983154 -3.4136233 5.0113635 -4.4215584 -2.1546054 -3.071031 0.4382908 0.05255878 10.814257 2.248505 2.5589674 5.357563 -7.472094 4.67507 4.694357 -0.6238111 -1.1498854 -1.5571047 1.8915486 -9.106715 5.7110825 11.767389 2.0688496 -0.9637334 -3.845081 -2.4169602 3.8653312 7.5339513 -0.4781568 4.288099 -5.9579144 -2.3011537 0.30055338 7.975052 -1.7357101 5.23028 1.2772852 -9.5580225 1.0689287 -11.156525 -6.436668 2.942901 -7.785879 -8.452799 1.4176761 -1.9172647 6.091489 -5.1218452 5.170766 10.677895 6.036058 -0.7091667 -7.204851 -0.26609138 6.273861 2.1155577 -8.93958 -6.999084 -2.0895634 -9.770115 -7.6242366 -0.07467537 8.827577 -0.67448825 4.948792 -5.185827 -4.4667606 -0.30643886 3.4797907 8.955232 -0.37142923 5.2098083 0.5039183 6.7521586 3.3411329 -16.86395 -3.3826694 -4.3162804 -5.7686057 -8.363582 -3.5584779 4.95333 -7.67876 -3.501862 3.6372497 2.5696862 6.615618 5.841145 5.228575 -2.4951766 -0.54446703 11.762098 20.619589 8.266855 4.7397647 0.23495522 6.3823466 3.1718462 -7.2028446 -10.9293375 -3.6561093 6.72956 11.928044 -11.560253 -2.059282 -4.749601 15.954777 4.880417 1.6511586 -3.7356384 20.053852 -2.6087277 6.158039 -13.694187 1.3526207 -6.674592 7.0526857 6.5520587	7-O-[beta-D-arabinopyranosyl-(1->6)-beta-D-glucosyl]luteolin is a glycosyloxyflavone that is luteolin with a 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl entity attached at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a luteolin.
6992032	6.6585045 5.9533553 -1.3525468 -5.5605865 -0.18007128 -0.3802123 -6.0202885 3.2369776 -4.6608987 2.8657808 6.7106714 -5.1339793 1.994441 4.4720316 0.38663113 -1.9946539 5.59815 0.7155954 -4.24917 3.2210321 -2.992418 -1.5466728 -3.886765 -4.869035 -0.50359344 0.51348615 1.0542462 7.409106 -3.0912356 -5.1534057 2.051574 0.08168397 0.25111288 5.144861 3.651849 2.5075538 1.0812091 4.231396 -0.6310876 0.9630214 -2.8824742 0.14191699 6.139718 -3.2645268 -1.8696016 -0.6452589 4.3030334 -2.3668215 -0.3734056 3.4496162 5.5739727 -0.944691 1.7369918 3.1171603 -0.3744076 -0.33339703 1.3912936 -1.1226903 -2.93728 0.1753563 1.5029526 -2.6072192 -0.053721573 4.6509337 -0.3983813 2.5540364 -1.7633936 0.41319636 0.6195928 0.788378 -0.09541573 1.4973567 -3.5918417 -1.6895003 -0.34310323 -1.5274564 -2.064977 5.131941 5.4338756 5.0842876 -2.6675074 -2.1293154 0.048848175 6.164562 0.30116078 -3.9459598 1.59196 -2.5884714 9.540914 -3.5987763 0.029709568 -0.1815481 -1.531122 3.1921005 -0.4655304 4.753962 -0.62129384 0.49871576 -2.413652 1.9841945 -0.30290318 -5.873407 -6.230569 -0.43791252 1.1500645 2.1082885 -2.2186933 -5.5278254 -0.4588139 5.176052 -3.9367077 -0.55067056 -1.3886294 -0.16107605 4.6277213 -4.2422557 1.905638 2.1373837 2.4346247 5.467238 2.1321938 0.8575643 -2.9355476 -1.703763 6.6383147 -8.546377 7.6936026 2.4000468 2.0284674 4.873612 5.988946 1.1978045 -8.753758 4.670905 5.633468 1.1931528 2.3983061 0.95193243 5.2715063 6.123522 -1.8681406 -0.85611874 -0.9617577 2.721917 5.2667546 -7.0872235 -3.6712866 6.6317625 -4.8686724 2.515767 0.67206043 -0.88592386 -6.847172 1.1942253 -0.8109948 -2.701932 2.5595388 2.7190988 3.5699975 -4.33287 -4.0825725 -0.5498086 -8.058762 -4.2227173 1.4043673 -3.6403983 6.6270776 6.0584483 -2.7336543 -0.43905252 -1.7402683 1.8411572 3.2055614 -0.4826262 -0.54781973 -2.4379556 3.0615983 5.5189476 -6.328786 -2.3693624 4.3750377 2.6554437 -3.3459554 1.46477 3.7950993 0.72591513 -3.3485215 1.7116146 -2.1290426 3.4745302 5.296294 3.6208775 0.6899724 -2.7845545 -4.019325 -1.5013354 0.612753 -0.6912354 1.6122264 1.0910884 1.5455898 -5.082857 2.061938 3.8619423 -0.25808248 1.6258986 1.0207046 0.43655428 1.3283291 6.1201816 -2.063573 2.75186 1.5504131 -0.056760587 3.8869476 0.48543507 -2.981295 -2.071965 0.12659025 -0.9865268 3.7845337 -2.4019547 -5.6629467 -1.8837245 -5.859959 -1.1848785 2.1286676 -2.644719 -1.2005926 0.061845727 -0.47195226 3.5862598 0.57421 -2.693263 0.39383227 2.622135 0.33650482 1.7380908 -0.14045738 -1.2522752 1.3263874 -3.88162 -2.5853815 0.23741716 -3.6143472 -2.174671 3.9166727 1.7699866 -5.102359 2.833023 2.749016 4.7261124 4.5283422 -0.90177023 -1.4920616 0.9655552 4.258931 -4.192942 0.2501326 -6.031437 -1.9080623 0.52732825 -4.835358 0.5356435 -4.423131 -0.8201037 -0.99123275 -1.7600313 4.1778164 3.1243825 0.5766758 -2.1756523 0.5903694 5.2063665 5.9578648 -5.9472446 -0.8114638 1.9868575 -0.6130947 -2.2587876 -7.509105 -5.231419 -4.765716 3.1434903 3.5474377 -3.362742 0.8465702 -1.6285517 4.769778 1.0495015 3.7493668 0.9956262 7.325925 -2.388778 -0.25622615 -7.709995 0.9925498 -0.53326297 -1.3446482 4.101862	Levobupivacaine(1+) is the (S)-(-)-enantiomer of bupivacaine(1+). It is a conjugate acid of a levobupivacaine. It is an enantiomer of a dextrobupivacaine(1+).
136412260	-1.5884831 6.650443 -5.185584 -3.3624973 -0.43788472 -3.9123442 -12.392674 -0.44855267 -4.209749 3.2552073 11.180337 -7.622158 0.7156235 11.016746 1.7675946 0.5681836 8.697856 -2.386599 -16.55009 8.739821 -8.8036175 -3.7471278 2.0566049 -6.9325447 -3.9654536 -0.8315956 -1.1063048 9.06111 -0.37386242 -6.0644236 -3.4487567 0.107560985 6.804095 10.520806 0.13760063 6.9744787 6.2696824 3.7661974 1.0561739 -1.9826835 -4.906192 1.0480083 0.78098065 -7.5410924 -3.4410825 -5.065713 9.80588 -9.886396 -1.365414 3.4009721 8.417914 1.5577404 7.085692 3.372201 1.2186002 6.097853 -4.8026104 -5.6541643 -6.7986255 -1.6719344 2.4853165 -0.66887105 -0.18327506 5.338587 -2.0651693 1.4689784 3.5403016 4.3110633 0.4731768 3.8456106 0.71027553 6.5049906 -3.245879 -0.9064958 -4.062515 -1.6001242 -3.5330236 7.646645 12.913407 8.5862875 4.1789947 -5.0031247 0.4483099 2.2714877 1.6580408 -4.649657 -0.53284967 -0.027222365 14.121159 -2.411317 -6.047699 -9.769398 0.46173728 2.267227 -0.274476 4.0544567 2.774613 -0.80999243 -7.216965 3.0751674 3.2154677 -6.5375447 -5.6015787 -3.7852187 3.342672 3.219179 0.50502974 -3.346321 0.9428915 6.948824 -5.652839 -3.3394976 -3.7566628 -4.16776 2.8139002 -4.29504 -0.7309837 1.3233503 -0.12692562 5.3010955 4.8228054 -7.4972677 -5.854709 -3.8877268 6.684212 -8.626549 10.748583 7.2424583 -0.35086647 5.433958 6.548232 -3.9143195 -14.174188 7.406307 10.639489 4.9696035 -0.8841714 -5.001538 5.2154503 6.9005384 -1.792709 0.45549932 -0.5517396 4.8265934 10.7834015 -14.953206 -7.294248 6.723836 -8.727042 1.421633 5.491613 -6.2030034 -9.8363085 4.540747 -0.71559614 -1.2498664 7.1130958 3.3712718 -1.0417194 -8.254719 -1.5719842 -2.5683444 -6.832216 -0.34496954 3.5668907 -6.4210863 16.064974 5.182595 -5.045283 -3.6439867 -3.3648493 -0.7422179 11.100323 -2.5476792 7.2320004 -7.5658097 8.515488 0.35966957 -4.0140257 2.338234 9.046835 1.765295 -5.518078 -3.9578407 8.484616 1.9959587 -13.103932 5.717975 1.0477537 2.3322387 14.383946 1.7178205 0.21993089 -6.87937 -4.090338 -2.9299185 4.890426 -4.348355 -1.2564361 0.16594338 3.2459183 -6.4561906 2.9050057 3.883087 -0.26539132 2.3164175 -2.8699462 -4.223029 7.7072306 3.9290655 -5.1061063 10.3063755 4.7052803 2.0222406 10.951036 3.3640711 -4.994782 5.2837734 -4.4835296 -0.23240472 6.9199815 -12.097137 -8.330434 -5.073637 -8.923196 -0.043451153 7.348749 -7.2993636 3.3021865 -4.1440673 5.8173122 15.402679 4.15705 -4.4650693 -1.826277 3.6999354 -3.367675 3.438033 0.5303364 -0.6660535 2.5093884 -6.699698 -4.4174 6.5905046 -4.3908386 -4.230415 8.551204 3.005229 -8.967384 0.74424314 2.625527 8.593654 10.205337 -0.9308892 -8.819129 0.78029025 5.299329 -4.248422 3.1895053 -8.746908 -2.3570929 -0.813349 -7.333446 4.62903 -10.314579 -4.112555 -0.513393 0.80275154 1.633486 4.159856 2.5731761 -3.4918187 4.030397 10.586643 15.994184 -10.216794 3.7531705 8.691312 -2.4059396 -2.0962794 -14.402308 -6.742698 -9.282303 9.862611 5.2288074 -2.092523 1.0021468 -3.811885 3.609154 0.75732815 4.4822507 2.1653907 8.190242 -6.319516 5.171176 -6.917844 1.9868166 7.7603717 0.9958215 5.5575514	4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide is a benzamide obtained by formal condensation of the carboxy group of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylbenzoic acid with the amino group of N-methoxymethanimidamide. It is a member of benzamides, an isoxazoline, a dichlorobenzene, a member of formamidines, an organofluorine compound and an ether.
3326923	-0.9707257 2.130861 -0.66847587 -3.6968868 -1.6717439 -5.0793386 -2.6292968 1.1976769 -3.4563358 1.3308685 4.0664926 -6.0978765 0.77004576 3.3631291 0.12440036 -1.3380467 -1.7459819 -0.9338207 -4.567436 1.8835801 -6.277751 -2.3706915 -1.6087027 -5.0817513 -0.65797865 -0.2553578 0.17836462 5.6056128 -2.0490825 -3.4616208 -0.25478792 -3.764577 -0.3952342 1.7392837 1.953819 2.6997359 0.46584645 1.1567118 -1.7558794 3.6899717 -1.7253302 -0.2976532 1.0609094 -2.3712137 -3.2529168 -1.9320574 4.2712245 -1.0516616 -0.742885 2.9336305 5.050465 1.1555036 1.0602614 2.280264 -0.0871945 -1.019642 0.9735475 -2.48662 -2.4084156 -0.66866624 -2.481388 -1.9379903 0.724542 2.9670577 -1.3355523 2.2328935 1.9518404 0.4135272 0.1329555 -0.08836282 -0.33981192 4.164678 -3.5526402 -0.91679597 -2.8543253 -1.063242 -3.0756745 2.617109 2.1997945 4.7945085 -0.13470578 -1.1540474 -0.45773548 0.71097493 0.38887182 -2.250121 0.8693656 0.80686975 4.5366087 -0.7058379 -1.8175434 -2.8629265 -1.509026 0.5315064 -1.0493467 2.7884152 -0.033750713 1.3115605 -5.0744057 0.33113176 0.3554528 -1.7291619 -2.915277 -1.9604343 1.1312222 -0.2554081 -1.2082987 -1.9726242 -0.36997703 1.8584121 -1.9408826 -4.9647675 -4.664059 -0.95309556 2.5255265 -1.3262544 3.8265595 1.3917538 0.9948198 3.0856736 1.1970192 -0.13816169 -2.7308707 0.28750888 2.555895 -4.43441 3.9295275 6.5093894 0.86766994 -0.8986547 6.2115507 -0.370145 -5.789497 1.4639459 1.8743377 0.89799315 -1.6989021 -1.5192866 4.2055798 0.26640555 -2.5719545 -0.41633824 -0.6539139 3.068663 6.1455016 -6.139117 -0.015854657 1.0224043 -2.9222758 0.71875346 2.090466 -3.358175 -7.4981694 1.3184077 0.309 -1.7703779 1.5453057 1.115695 0.9149481 -3.2335124 -1.4773798 0.6055636 -0.949079 -4.748124 1.5706103 -2.9326358 5.600513 2.265277 -2.0042632 -1.0878519 -1.253309 2.4820666 1.7813046 1.0080457 0.09869807 -3.7538795 3.837417 1.6893376 -5.1767416 -5.006564 5.63402 0.041847922 -2.862588 0.42947713 2.7791607 0.607743 -4.275816 3.2816765 -0.16745193 2.7725291 4.8473115 2.2882853 0.09570871 -3.0230403 -2.5422375 -1.5485756 1.8761417 2.1928804 0.20487824 -0.74507844 -1.3852277 -3.3568187 1.0380605 3.0542827 0.1200398 0.15986237 1.8072864 -0.7780627 3.780592 1.5845526 -0.46037707 0.32943106 -0.69047034 1.226509 1.416558 1.6004479 -3.2257874 1.6828372 0.17993872 -1.0082271 0.6137229 -3.679889 -4.326181 -0.85279983 -6.6921897 0.7962024 2.929878 -0.23489466 -2.76715 0.7717143 1.9952347 6.252139 -1.3180287 -2.6948755 1.58081 -0.5777696 0.16986611 -0.5253946 0.7061546 0.23520187 -0.36115468 -0.27802986 0.25700969 -0.28121752 1.2897936 -1.6076834 0.52282083 1.2353895 -3.6638649 0.60843754 2.153568 3.8832018 0.7372763 1.0526979 -3.4143121 -0.41853064 2.5785854 -1.5183352 0.6660556 -1.3901949 0.6191262 -1.2613753 -2.246166 1.9430565 -2.334582 1.7202563 -0.017428726 0.4979442 2.2698133 0.86675364 0.9843796 -2.4262323 -0.20027734 4.9093704 7.102315 -2.721538 3.78843 3.251506 -1.2149721 -1.1535013 -5.5073547 -3.169452 -4.131103 4.4169292 4.476971 -0.66260165 1.1648862 0.16497986 3.3917904 -0.022675984 4.967783 1.9842583 4.33581 -5.001804 -1.3495151 -4.2841454 -1.5164994 0.44102684 0.72935873 2.1443968	Ibuprofen(1-) is a monocarboxylic acid anion that is the conjugate base of ibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ibuprofen.
45375808	-1.5634439 10.7246895 -1.2547811 -3.3543608 -0.78050125 -13.326144 -4.1343455 4.493448 2.5055585 0.87280107 8.701281 -9.375967 -0.013039924 11.923888 1.5953634 -3.846085 2.8365605 -1.1951469 -19.348785 10.217353 -10.286235 -6.6648626 -4.909897 -6.6298184 -7.9563656 -2.33067 -1.1635275 11.05847 -2.1245327 -10.373496 -0.06830633 -2.5032034 1.4963189 8.227596 9.5054 4.455829 3.5516932 5.6425242 -1.8371571 -1.4854869 -4.5110464 6.202818 0.24037474 -7.4059086 -9.671299 -4.2302494 6.1241407 -0.7044541 0.68227065 5.0307345 13.652865 -1.4282986 3.1891687 3.8170435 3.4886386 -2.5451834 -1.0897332 -4.7779202 -8.057456 -1.9022552 -0.076033466 -2.5292196 3.1198053 9.046487 -5.3941073 3.7291775 2.4725935 4.5496073 2.6543822 -0.7235131 -2.3590143 7.24482 -9.685201 3.5942485 -3.185997 -2.0250373 -10.047561 9.86999 4.04291 9.747742 -2.0257285 -5.3612666 0.15228456 3.4562109 -2.1108177 -5.8343534 6.3258433 2.0914574 12.413739 -5.018086 -3.567301 -6.821886 1.7865704 4.0628033 -2.3910978 3.0536761 5.426518 -0.39883998 -4.5103884 -0.65112466 0.62792677 -0.8162187 -8.25081 -1.3000546 3.468448 0.3737562 1.8938518 -6.953695 -2.077132 9.84523 -6.004413 -6.599873 -5.22854 -1.9141161 8.762942 -3.1848307 1.6845713 1.1247593 5.225484 6.665245 5.645349 -0.9547003 -12.007865 -3.2878592 9.253101 -14.255471 15.877973 10.110147 0.9282446 7.290092 8.846468 0.008293264 -14.484978 9.104339 15.010578 4.1246095 1.8239008 -1.2498958 9.199889 9.771329 -1.4204254 -0.59566694 0.05979393 5.0047827 17.742287 -10.246149 -3.8338983 10.619156 -7.8469076 0.013312988 9.26062 -3.1625586 -18.087034 3.0278847 -0.590382 1.7613517 9.00838 6.0269527 8.340916 -10.291802 -5.9913373 -1.0615515 -11.023306 -4.9883003 1.6631801 -7.0527844 22.495575 7.133198 -10.426036 -3.0161448 2.3652108 4.198017 8.36157 -0.7423797 1.6931251 -7.8299017 11.266356 4.1259284 -5.018817 -1.1014116 3.2756333 1.7732166 -7.2611046 0.3170455 7.220068 -0.793899 -8.060855 3.145538 0.8101752 -0.3955729 12.320974 4.1360455 1.9705863 -5.878968 -1.0664132 -1.1614377 6.284731 -1.7797958 -2.725401 1.164241 -1.6999147 -6.621855 4.642294 9.513803 4.418957 3.4893634 4.0551815 -3.9514554 7.7904882 6.6693325 0.94935703 1.7021405 -2.1195493 2.923165 1.5899717 6.1869183 -3.7516108 6.4871516 2.8210344 -2.1155167 -0.013638809 -12.322149 -7.091729 -1.4467682 -10.609743 -3.8035939 -0.9311053 -0.5093115 0.5895137 -1.1107304 4.895054 12.290475 -0.53868437 -1.8617644 -1.5437074 -0.973344 4.2569423 0.50454664 -4.128088 -3.5743344 0.89940476 -3.3582284 -3.9504898 -0.5619599 1.7260704 -3.5046396 3.1297505 -2.8011582 -6.6523404 -0.74321187 5.548232 6.4930067 4.0358906 -0.1288934 -2.8503613 5.98811 1.7732127 -8.966978 -1.0400192 0.041943282 -3.7727265 -1.6225909 -6.856403 2.8935359 -2.2084615 -3.1094418 -0.32543674 2.1428866 2.1489224 -0.5074761 4.3622246 -2.7018635 2.5796947 4.5993195 16.11288 1.0441501 5.087006 -0.19200212 0.3574081 -1.1131595 -6.2764683 -8.271975 -8.103324 7.9786406 6.845038 -3.5710125 -1.4031136 -5.013682 6.578664 0.37541535 5.0862594 -1.1394012 15.278782 -7.2411203 1.2751362 -10.831097 -3.8848624 0.112257965 1.8341509 6.13892	Sofosbuvir is a nucleotide conjugate that is used in combination with ledipasvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. It has a role as a prodrug, an antiviral drug and a hepatitis C protease inhibitor. It is a L-alanyl ester, a phosphoramidate ester, a nucleotide conjugate, an organofluorine compound and an isopropyl ester. It derives from a uridine 5'-monophosphate.
74546988	2.385349 2.539266 -0.57501125 -0.9926784 -3.310892 -2.7789967 -0.95185804 -0.16350478 0.17012273 1.5375499 1.5399591 -0.55807227 -0.1167547 0.16040933 -0.747973 -0.5144235 2.0571318 0.49815354 -0.1273945 2.5447574 -2.8261805 -1.5906029 -3.0687585 -2.3811517 -1.5492418 0.81087804 0.34244087 2.52838 -0.6511895 -0.81624234 -0.9565367 -0.7191968 1.4546568 2.7250626 2.7952802 -0.06907301 -0.25354937 0.16197878 -0.118711144 1.7881117 -2.0841374 0.6778689 2.5467749 0.6193703 0.48989096 -0.09351775 1.3159922 -1.4125986 -2.1202326 -0.14449364 3.1780598 -1.5319161 0.9885495 1.7938861 1.1151812 2.1026375 0.47523496 -0.0066757277 -1.7307158 0.7725948 0.87779844 0.34612864 -2.064503 1.5261309 -1.162207 0.11130656 0.42841583 1.577375 0.39174396 -0.22843814 0.53768456 2.6756775 -1.7556098 -2.2507296 -0.37486625 -2.5825686 -2.379638 1.3056817 1.6616601 1.3037177 -1.086181 -2.9996479 -0.4807518 1.9014872 0.9355078 -1.9025457 -0.82251096 0.3649433 2.0354257 -1.60516 0.09405185 -0.29635194 -1.6898663 1.709651 -2.5546057 1.3986392 0.076853156 -1.2431414 -1.1805813 -1.2004696 1.7724936 -3.7772603 -3.046948 -0.7928221 1.9325272 -0.10604399 -1.9459058 -2.4334939 -1.7186711 2.77183 -1.0794833 -0.029926047 0.70743704 0.13967755 2.6696591 -2.2665224 0.78069454 -0.72695553 2.2364025 1.2721575 0.9989021 -0.9375069 -1.457961 -1.7871783 2.1978254 -2.634066 3.966412 1.3659317 -0.5304433 1.042973 1.2537209 0.07534229 -3.155407 1.4363029 4.063584 1.3755993 3.1640627 1.2375638 2.9409728 2.0768719 -0.13773914 -0.9782542 0.4646057 2.6797643 1.3536383 -0.9474596 -1.3202963 2.8376384 0.28534588 0.59826434 -0.20746858 0.5385753 -1.9318037 -1.7916428 0.37200174 -0.7439003 3.1653092 -0.018397866 0.20314622 -1.302473 -3.572252 0.6255025 -2.3738277 -0.32887787 -1.4809167 -3.6972601 4.173602 1.3017237 -2.5084808 -0.4007951 -1.1640666 -0.35694593 1.4156133 0.08510367 0.0465317 -0.8079099 0.034146696 3.2008119 0.5839131 1.3931601 0.79566044 0.8572187 -2.673338 0.014422923 0.12391484 -1.7773187 -0.9495608 0.7438196 0.57243216 0.8807256 2.6798432 2.3962944 1.8779756 0.1917194 -2.1963196 1.3721895 2.866115 -0.21790363 0.32463583 0.10097975 -0.25305066 -1.3011128 1.9155531 3.6160457 0.09458181 0.9559685 1.3504437 0.5090969 -0.13796768 2.6529498 0.21587382 0.31627426 0.33226565 0.06681746 2.896462 0.74429715 -1.3979526 -2.5042617 -0.77388555 1.252493 2.7046583 -2.2211428 -1.2006187 0.693404 -2.0065463 -2.3536696 1.0259316 -0.90996265 -1.6554533 -0.48867965 -0.1907102 1.2012393 0.79895806 -0.25187027 0.959684 1.0848259 0.5956288 0.2487422 0.3384006 -0.042211637 0.92978126 -2.9257174 -3.011749 0.34688714 -1.1856254 -2.0344312 1.6409696 2.3110077 -1.082958 -1.3190622 2.607032 1.4132286 -0.12031988 0.873642 -0.05229312 1.5136564 2.9506464 -3.252237 1.0891851 -0.86019415 -1.415153 -0.7516619 -1.361417 0.19746569 -3.4087973 -0.89357126 -0.14577752 0.17697686 2.5323482 0.2516697 -0.2676698 0.98667115 1.7928079 3.7354574 2.1595507 -1.4745681 1.3629682 -0.8989423 -2.8627434 -1.5126109 -2.809132 -1.6454146 -1.854362 -0.5004971 1.284974 -3.0361617 -1.7665409 0.15420355 2.4069963 0.279958 2.8730621 -1.365607 3.2626204 -0.4384119 -0.46617156 -3.0680163 0.39244196 -1.8279268 2.0140169 1.183667	4-oxoproline zwitterion is an amino acid zwitterion obtained from 4-oxoproline by transfer of a proton from the alpha-carboxy group to the amino group; major species at pH 7.3. It is a tautomer of a 4-oxoproline.
474514	2.8084147 5.288649 -1.211327 -1.7229502 0.04256323 -2.1245525 -5.095809 2.9710357 -0.07077031 2.3437037 4.9925227 -3.8558054 -0.96421933 4.062428 -0.20422988 -0.8844068 1.2334887 0.578857 -3.3968246 3.4048607 -3.111377 -1.7834057 -4.609853 -2.4656565 -3.5279918 -0.73126596 -0.730051 3.858517 -0.42421597 -2.061688 0.60257876 -0.58192635 1.0186946 2.3563948 2.4616919 0.8724922 1.4102329 3.089285 0.32646582 -1.5189677 -2.2990177 -0.84290254 1.9634818 0.74696016 -0.75294304 0.41090482 3.748012 -3.3311846 -1.8055916 -0.63192165 4.0619617 -1.4094 1.5301211 1.8225043 -0.03800331 0.05266814 -0.5549853 -0.57989466 -3.599612 0.014673639 2.818671 -1.6433947 -0.20314908 1.6153023 0.28934467 1.027468 1.1533508 2.021139 0.7423672 -0.05365937 -0.5529785 -2.154547 0.0050575733 -0.40472794 -0.5856224 -1.4323688 -0.5562668 5.386374 5.2910357 0.8272854 -2.4006934 -4.4458466 0.71072584 2.2919905 1.1390207 -3.6293054 0.5809666 -0.031025827 4.72559 -1.7448176 -1.1372535 -1.3444867 -0.87046325 -0.08834048 -3.2905161 2.1508543 -0.106421486 -2.1231902 -1.6219254 0.8598919 -0.37499985 -1.9679878 -2.9151368 -1.5706406 1.161833 0.43961173 0.25111532 -1.9726868 1.0119294 1.8459041 -2.80602 -0.02974911 0.12404915 0.58125985 4.0535502 -2.3893957 -2.542257 -0.42594206 2.8078346 3.1267018 2.0655787 -0.17279345 -3.7744217 -2.7132316 3.484038 -2.845016 4.7786407 3.1337223 -0.12754515 1.9753788 -0.7222174 -1.2527676 -5.7800746 3.6079774 3.4467971 1.8249036 3.173264 -2.7860327 3.5379293 2.6211505 2.1426492 -0.21121165 0.38927886 3.5212984 3.655398 -0.40958172 -1.9961047 6.524695 -1.8925833 -0.14499262 1.7231025 -0.51656264 -2.378509 -1.3627595 -0.37861177 0.4154842 2.025352 1.0690387 0.8804687 -0.9098314 -2.3606188 -1.3456724 -5.4572396 -0.15680867 -0.19102469 -3.8306403 5.6597443 2.90735 -2.680455 -2.2012198 0.5949508 -1.0157403 4.0014167 -2.7191288 1.938825 -0.34906065 2.5407455 2.0538793 -0.98402154 2.3891063 0.98695827 0.008764852 -2.0545514 -0.32217017 1.2025523 0.75671923 -1.5214819 1.8541088 -0.06641023 0.42797303 4.270826 0.5090289 -0.6132562 -0.94485456 -4.303698 0.2583248 0.38503402 -1.4738281 0.17535305 0.63213664 0.2905286 -1.6734854 1.2445695 2.7039955 1.1223384 1.2485393 1.9065766 -1.7847704 1.5099349 3.7167635 0.15571985 1.4217839 0.16082425 2.6939554 2.175172 -0.39315295 0.41472334 -1.6399138 -2.9394665 0.24395452 2.674974 -4.985472 -2.553671 -2.965251 -1.6468885 -1.9982398 3.866536 -3.936236 1.0341433 -2.3181288 -1.4100333 1.8978013 2.2647321 1.0726763 0.9150642 1.4104395 -2.2353086 2.559068 1.2667587 0.0044691414 1.4987272 -5.706364 -5.2693048 0.95919085 -0.33832097 -1.2146053 3.6231384 1.3675127 -4.3717785 0.39476687 2.5017207 3.7937188 5.762596 -0.5168861 -3.262284 0.042653635 2.3702583 -4.383113 -0.1888769 -5.135789 -0.55095947 -0.4808262 -1.864352 2.795298 -3.4478533 -1.8762941 -2.4138117 0.19164497 2.418353 3.5117571 0.4556298 1.0780536 2.0368934 3.3147104 6.985565 -3.5271237 2.3463392 -1.2559532 -2.181825 -1.4409051 -4.0141764 -2.2499204 -2.455224 2.4474275 2.3153138 -3.1028903 -0.8469367 -1.4728214 0.46762705 -0.18235534 2.470529 -0.5142512 3.5747762 -2.8006291 2.5117826 -3.0597548 -0.08517928 -0.6435466 -0.78094757 1.5892435	2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is a member of the class of imidazo[2,1-b][1,3]oxazines in which the hydrogen at position 2 is substituted by a nitro group and in which the oxazine ring is fully saturated. It is a C-nitro compound, a member of imidazo[2,1-b][1,3]oxazines and a bicyclic nitroimidazole.
10443535	-1.0181303 0.5629685 -0.82775766 -2.0290065 -2.462548 -3.9574332 -1.4779644 2.2438471 -3.1528928 3.4582071 3.4537005 -4.324648 1.617602 4.0174885 1.4187324 -0.71845496 3.7517412 0.2238718 -6.045648 1.4563923 -4.628693 -2.6457584 0.71752447 -6.82846 -1.872175 -1.273697 0.80542547 7.402018 -3.3112898 -2.5642524 -0.46473598 -1.2661976 2.2445204 3.9143126 1.1267295 4.4995666 2.553916 1.2319878 -1.3855792 3.5159986 -1.5414034 1.2614038 1.7112678 -3.3867283 -2.7973447 -1.3249953 5.729711 -1.4999627 -0.8702092 3.5142667 3.9596047 1.4237382 2.1917036 1.3493966 0.055522025 2.0758417 -0.54971147 -1.940119 -0.8229995 -1.3147883 -0.33055478 -3.423225 1.2349087 4.506825 -1.0561864 0.5534955 1.8648738 0.36730018 0.6504691 1.2726455 -0.3752928 4.0067015 -3.1754088 2.0309901 -0.949901 -0.51683956 -3.260589 3.1160653 3.1189666 3.2386963 -0.06381385 -0.48515826 1.3433348 1.6549041 0.54763556 -2.9277172 1.280524 0.55401945 5.6207647 -0.72255313 -1.2120409 -4.0746884 0.3289662 2.208063 0.48445258 3.0148234 0.7868253 1.6616702 -3.3608024 0.79873955 0.06166283 -0.775589 -1.7741855 -2.0890036 1.4138045 0.20545658 -3.0666249 0.6892206 1.4306225 3.410831 -2.9722176 -4.8169384 -5.833019 -3.2808168 0.89343226 -1.4080659 2.567162 1.7161629 0.38330793 3.5783546 -0.38924205 0.2554161 -2.3710353 -1.3068824 1.6158475 -4.2970223 3.8853543 6.056035 -0.41317466 2.1540277 3.9675517 -0.19510427 -5.6049385 1.2275189 2.468843 1.1565905 -2.2130334 0.045853443 4.603015 0.5579386 -4.774936 -0.6015719 0.73121953 3.1560278 7.73386 -7.9959545 -2.0819407 2.0570745 -4.1488013 2.2175584 2.869646 -5.1623454 -7.6267595 3.356043 -0.3261654 0.2974607 1.348817 1.9153147 2.2891579 -3.227749 -0.82669324 0.86124456 -2.1347399 -3.5864437 -0.16651869 -0.6012604 7.528967 4.284702 -2.1194062 -2.5210097 0.82079077 3.0315716 2.8105545 0.97649086 1.2334471 -3.6156065 5.736817 2.9741163 -5.8567424 -1.332685 6.254902 -2.78196 -3.867766 0.2650802 2.9510357 0.55996567 -3.6396282 1.9550676 -0.5772535 1.0803636 4.4393625 0.47936141 1.1995031 -3.0282195 0.3069237 1.151105 1.9627966 -0.23409644 0.22152045 0.10246533 -1.7814472 -3.771903 1.4416053 1.7860216 -1.5206634 0.49391633 0.3796742 -1.6632041 4.0137568 1.1060526 1.6759133 2.5818868 0.037084848 1.1629581 2.6199605 2.1292088 -3.616891 2.184015 2.3264945 -0.593158 1.738504 -3.65175 -4.2922235 -0.5062246 -7.085459 -0.29303142 1.6378026 1.665328 -0.7344609 0.07006191 2.5610127 6.4122124 -0.6169127 -1.1892512 -0.4671699 0.26944876 -0.15754895 0.060879998 -0.15798527 -1.8786705 -0.23362589 0.12945928 0.35950094 -0.43707588 0.6427073 -0.5831319 0.52545047 -0.24267615 -4.4218426 0.8334847 2.5651493 6.1153145 1.9295052 1.2701522 -4.2501473 -0.66469014 1.7020955 -2.6006637 0.52651453 -0.8342139 -0.7029447 -0.24255675 -2.9473703 -0.15323274 -2.9369826 -0.12888288 1.6767368 -0.002077192 2.4567275 1.0727502 0.9955908 -2.1526914 -0.31308565 4.6504445 6.9788465 -2.7530513 -0.78369343 3.0196943 -0.8888707 -0.5676181 -7.117171 -3.2771575 -4.8517375 3.4058778 3.7975147 -1.9273484 0.62325454 -0.7826639 4.979482 1.6844097 4.8290043 0.18647006 6.2141953 -4.0719705 -1.5039976 -5.4841514 -0.1348246 2.654772 2.245846 2.1674767	2-hydroxyibuprofen is a hydroxy monocarboxylic acid that is ibuprofen in which the methine proton on the isobutyl group has been replaced by a hydroxy group. It has a role as a drug metabolite. It is a hydroxy monocarboxylic acid and a tertiary alcohol.
5280413	2.6229165 8.469347 -3.129347 -10.728955 -4.3104606 -7.5948095 -2.429959 9.0039425 -2.8001523 12.006974 11.509607 -7.767199 8.14678 6.541338 5.5687013 -9.65343 7.387788 1.5197978 -20.52437 -4.725278 -1.123318 -9.671355 -9.101933 -12.620665 -8.443123 -1.5599538 3.2656047 23.398504 -7.629884 -9.035079 -2.9830754 0.9933314 4.314514 3.9373813 16.027647 7.187744 0.9425893 8.696817 -0.021766022 -1.9177794 5.7286773 -2.4700909 -1.9650836 -12.396738 -14.299524 5.303729 1.9913107 1.7185111 -1.6844167 5.897316 13.212687 -6.1067514 12.479324 13.549163 10.7124 -5.474041 -5.189815 -4.403321 -4.642816 -11.75798 7.7015567 -9.771551 4.1832337 18.62403 -6.5329833 5.8543196 3.8637178 -5.574 13.342427 0.3950003 7.1899633 7.7563243 -19.557064 5.4511456 -3.2055361 2.0733109 -12.209869 5.564911 5.735452 -6.4260507 -8.469244 -1.0036514 -4.7214584 5.1191535 0.97294223 -0.0676375 5.338148 -2.7417386 11.355608 -4.4186845 -2.7806108 4.0692987 14.397865 1.4967964 -2.1908002 -0.1548553 12.043831 -1.4309927 8.283336 -2.2973015 8.022322 1.3790386 -12.380553 -6.8039393 -7.696357 5.0554233 -0.6018084 -2.724181 9.864617 9.64871 -7.8959517 2.131979 -15.576658 -2.110466 -1.4665043 -5.605708 -7.002473 3.8285751 8.838094 16.437607 14.31946 2.941365 5.655794 6.642413 3.2656355 -22.696854 15.441381 14.793855 -3.009206 14.860336 9.172879 -1.3631065 -15.611475 10.660282 16.883343 -3.664273 2.7540247 5.314997 28.09679 14.41245 -9.193732 0.16500127 -3.0528784 11.269968 11.886871 -33.926506 -4.036318 9.460625 -22.044758 4.5109386 -4.377892 0.13429905 -24.817839 8.790096 5.0634756 -0.34631613 11.751496 20.457098 24.628492 -10.1282215 -20.611645 5.755749 -8.561196 -12.186001 4.6454997 -3.054652 6.973097 13.916654 -12.058437 2.5690386 8.309857 17.029083 0.58761275 4.0186267 -9.542807 -5.9478946 20.66564 13.0139675 -5.4352717 -7.241471 -1.3157413 0.1190938 -11.613082 -1.5895321 13.758859 4.7333574 -4.468436 -0.671098 0.5655576 1.5128084 2.2010963 20.227598 8.052529 -6.688946 1.1552427 4.440439 11.74332 -0.04720541 0.07349905 6.077301 -4.655892 -0.5657102 9.8648815 9.463801 0.5721799 -1.7378006 3.0484064 -5.0905085 5.7914715 4.384451 -7.821817 5.1868324 -0.2974117 -12.393846 5.3402762 -2.6058443 3.537644 0.6544522 15.297904 -2.396245 -3.075469 11.572728 -9.929415 8.079021 -17.473429 5.9016614 -6.8331256 4.5861278 -0.9613106 3.2946742 1.8716547 5.4439034 -7.0643196 -7.831684 3.2548542 0.9807426 7.5867176 -9.383373 -7.937374 -12.472712 -1.5532703 6.3700314 0.6874388 -6.5087633 -0.008638263 4.3809237 -1.8409061 -1.299942 -3.6735737 10.918463 4.8676286 -0.8602918 1.5347284 2.0237987 2.8756237 -2.8800075 6.311965 -11.6876 -5.0023327 -2.8319957 -3.5350752 -15.094728 -6.4133034 -0.67687035 2.827041 8.230232 7.1475334 3.9215407 6.1659393 -5.259103 -6.73193 -1.7912592 8.040083 0.57356393 3.6059837 12.80526 -2.39896 -3.0266862 5.9741745 0.85032135 -12.038579 11.106211 -11.791856 -3.2174046 9.28616 -5.225422 -0.5175922 -3.5331576 14.842359 9.340566 12.056564 2.0554278 8.100493 2.3326263 -0.3895987 -9.261433 0.28914437 7.9196496 5.715426 5.061867	Hexaprenyl diphosphate is a polyprenol diphosphate compound having six prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
440536	5.691837 22.259605 0.31996858 -0.7168634 6.206208 -29.057106 -4.369866 13.11281 14.742975 10.264493 8.468927 -16.435026 -7.250268 17.139431 6.057007 -4.394012 8.430657 -4.0717297 -34.971058 17.22957 -14.153249 -15.744351 -23.75505 -6.225402 -15.590859 2.2673683 -3.076628 13.7488165 -1.1093779 -12.182037 2.5589359 4.0677385 5.7899246 9.782173 23.22734 -0.7279405 1.494147 13.6248 3.3448408 -5.6628776 -16.07984 8.107479 -3.588758 -5.395524 -13.719758 -0.09166606 4.924423 0.8876758 -1.692971 11.052914 16.892658 -6.5203295 9.682745 7.4333053 16.910189 -4.209287 -4.6111107 -1.3013738 -12.152459 -9.838915 5.045039 -9.425288 6.7433543 11.918626 -8.959562 2.14367 3.176738 4.810875 3.2935107 0.9511732 1.9283589 5.638133 -17.954865 6.187718 1.1643329 -0.2668203 -18.30987 15.386482 3.4370944 8.171428 -6.2179995 -10.6538315 -1.8408419 7.066079 -0.51464343 -2.1013277 16.588345 3.6931362 13.39711 -11.975545 -4.2525563 -4.405797 3.9157126 -0.3363963 -7.6997366 -2.0378487 13.147829 -3.9273622 2.9434807 -3.3170185 10.5064535 2.939294 -19.320152 -0.15688558 8.058041 -1.8786464 6.445463 -2.3159559 3.655503 15.183946 -11.822906 0.6808013 -1.6414095 -2.6201377 22.240458 -7.2181635 -1.2390693 0.6109985 18.241081 10.968646 15.043984 -0.62995934 -28.437912 0.5245274 11.121071 -20.493137 29.079853 12.930907 -6.980949 16.852188 7.170463 6.5679502 -19.189503 20.187462 33.18062 3.7828968 13.583175 -0.31009904 21.952024 19.999525 0.5920675 -3.5648456 4.675881 10.647571 26.174751 -11.501303 -8.14031 28.073145 -22.435951 4.4506903 18.370401 2.1477296 -25.549606 -0.28784034 -4.256721 7.7278385 24.790442 18.35298 20.927061 -9.870147 -14.187993 -0.9329593 -23.638763 -4.3713446 4.6959686 -14.4164095 38.57276 8.152037 -11.661046 -5.0176554 7.6253347 6.625525 17.283533 -7.989997 0.38118842 -3.1300752 15.17361 6.121842 6.5701942 5.6034293 -6.582983 0.5314826 -6.9590726 -6.961544 13.149766 -4.2879324 2.7664702 -8.802287 0.3540433 -7.1637664 17.646982 6.4064126 4.43201 -0.8929772 -6.4546766 9.304929 1.4682351 -6.5368843 -4.5977035 -0.37023973 -2.9413595 -9.467853 11.478659 16.828426 9.74246 6.125366 1.7022185 -5.904162 9.530482 16.185493 5.3477497 3.2796552 -5.378428 6.2738566 -2.620008 12.830281 1.2807087 7.738026 8.903936 -5.233058 -3.9923835 -18.622427 -6.083049 7.1222525 -8.492061 -14.189113 -8.626057 -5.565516 4.9248 -4.5080614 -0.38422382 8.353957 0.4243075 1.0932891 -4.7016687 2.1454213 16.788898 -3.1632204 -6.279276 -7.909882 -0.124715775 -7.4414454 -7.255802 -0.66596127 9.684275 -3.376418 0.6778848 -7.285726 -0.12742504 -6.385987 9.243454 7.3472614 2.9837017 3.4693904 3.785348 16.269953 -1.9526205 -23.83295 -7.1121187 -1.3521461 -9.363753 -6.355196 -1.434015 1.4244529 2.3588593 -6.731468 5.575394 4.1525726 3.4410958 -0.5965531 0.1845265 7.750168 9.117294 -6.331949 22.729757 8.7549095 1.4609623 -14.299094 -0.66167265 4.8068867 5.7093925 -11.559396 -4.864864 -1.262791 6.7178254 -18.255745 -2.6222348 -10.161543 7.3738036 -5.8500237 5.3915977 -8.162177 16.284739 -5.779551 4.1793833 -15.01479 -5.1946907 2.5032794 4.233464 8.908298	(S)-NADPHX is a tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 2,3-double bond in the nicotinyl ring of NADPH, with the hydroxy group located at position 2, having (S)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADPH. It is a conjugate acid of a (S)-NADPHX(4-).
135926607	-3.137403 10.563623 -3.8512695 -6.520155 5.444794 -13.972967 -13.439366 9.487398 -4.8968616 5.5102715 12.756789 -14.457159 0.6435453 18.170683 9.227061 -9.44266 0.17984328 1.8172711 -18.622957 9.051847 -13.013713 -2.4486928 -3.3443196 -14.138335 -0.5875727 -3.1417408 -1.5113466 11.971508 -10.28075 -4.389362 -4.0531435 -0.35677242 3.8202229 6.4804287 -0.24668984 7.2025633 3.4963543 6.0939713 -0.40080154 -4.26869 -2.2591264 2.9550786 4.0123014 -2.6568341 -7.8000755 -5.6288085 16.013987 -8.1230955 -2.9708745 8.522896 11.653019 2.3944752 8.709192 9.208412 -5.1623945 -0.7663663 -9.826063 -9.518743 -10.6332445 -1.2226322 -1.6642222 -0.91648185 -3.3935943 0.8037034 -4.4760656 3.443066 -2.6442919 -0.35583183 -0.5113959 6.5971165 1.7086511 -0.4577799 -3.118085 1.3476262 -6.5778494 -3.656475 -11.715522 15.28602 13.038792 14.08052 5.5677605 -9.155998 3.2961898 -0.41132972 -5.6191363 -1.1153474 0.21055427 0.6124654 13.900198 -5.5248094 -3.3252578 -11.2530575 -3.1894581 0.37115455 1.7964514 1.3257381 6.345535 -3.2228086 -10.09765 4.1566424 -8.337755 -4.540787 -13.108362 -2.1802726 7.142771 2.2676857 1.9232185 -10.123345 3.8109767 3.7004275 -12.72475 -5.145674 -7.0536885 -6.9234247 12.743247 -5.4759674 8.716149 1.7353994 1.8214028 15.467892 8.823461 -2.5559099 -15.246696 -7.203539 16.449633 -11.187403 13.500078 7.618621 1.938331 2.853242 10.741661 -1.5913441 -10.065686 4.0592823 11.238601 5.5753775 1.7269251 -11.095898 3.844649 9.014192 -7.452912 -0.058710024 -0.4837839 6.9408064 21.227497 -7.762162 -3.9074209 5.914113 -11.131231 2.9022455 19.96152 -10.000183 -17.077404 -2.2851565 -4.93393 1.3040512 6.644527 1.1347716 3.3871784 -10.883648 -1.5683264 -0.6557484 -11.013544 -1.2514174 11.371382 -7.8567653 18.659824 3.5003178 -4.7145376 -4.7050114 3.9460962 -2.6707425 14.332613 -4.3102603 5.268358 -5.0144577 10.158563 1.1341224 -7.4034033 -0.21197231 11.569561 4.158925 -8.329228 -4.0444613 8.691182 0.90140986 -8.901374 6.135093 -1.2780247 0.6014601 16.548626 -0.76841104 -0.6047287 -1.3124012 -10.935116 -6.3084564 3.3111348 -0.55804634 -1.9355828 -3.1335766 -0.66862285 -21.701761 5.698119 7.014447 2.543257 5.703119 -1.3938704 -2.4187481 13.871964 9.130518 -6.5733085 12.506413 3.5967329 6.9026394 8.348786 4.655678 -3.4839542 4.4376097 -4.672174 -6.8080235 1.0198752 -20.743963 -14.015739 -3.4665868 -12.801127 -2.4311707 14.569192 -5.5807962 4.6434855 -5.3933024 0.05567719 18.214428 4.656142 -4.1144786 -4.2748976 0.0402465 0.71646905 1.3784056 1.0382004 0.015586227 3.090795 -12.874616 -6.153115 -1.8122023 -0.9626138 -2.8965375 11.096903 -1.8742889 -7.064705 4.1334567 1.0955608 11.542728 10.087034 -1.8156967 -11.219567 -0.26516667 5.88164 -12.800071 1.7223608 -12.568809 0.2076565 -6.663934 -8.252411 7.8419547 -11.477054 -3.9232569 -6.3250003 5.5150995 0.0050063115 12.237813 4.556884 -3.0510283 2.8427205 18.826763 22.993326 -7.8767276 9.265905 5.450068 4.2989497 -3.0424314 -12.703571 -16.18034 -10.975239 13.524684 12.488537 -8.430702 12.082537 -3.0935683 12.1296425 -0.96676844 7.006542 0.32181016 14.54665 -5.167808 4.381362 -6.2420907 1.5921708 1.9518985 3.4114234 6.357226	Watasenia luciferin(2-) is a doubly-charged organosulfate oxoanion arising from deprotonation of both sulfo groups of Watasenia luciferin; major species at pH 7.3. It is a conjugate base of a Watasenia luciferin.
8305	-3.6112943 3.7928646 -4.94989 -2.3168156 3.4698927 -6.7181807 -9.769098 1.0553212 -2.1608849 -2.2349274 7.449401 -6.0114274 -1.4148204 4.7273073 3.1827044 0.46378344 0.8208436 -0.045719184 -12.82552 4.9545135 -7.700085 -3.5420635 3.2427464 -5.1853957 1.5555627 -0.52797645 -2.4792085 6.042068 -1.3389843 -3.6253266 -3.8436866 -3.6955004 6.9438267 7.392552 -2.2740648 7.780365 2.2833247 1.8599718 1.3395908 -1.9888599 -3.730777 -1.9153628 2.80899 -5.350153 -2.8978493 -3.1027737 9.414099 -8.436026 -2.4897542 4.680335 4.465715 2.6672156 8.282225 3.61988 0.43386602 5.336803 -7.5593224 -2.9740908 -6.9445257 -1.2117743 0.95856196 2.5541818 0.5267751 2.6181717 -3.6968226 2.4462707 1.9583391 5.0760818 -2.1264 4.068089 3.3121653 4.721451 1.6296172 -1.597445 -2.5889635 -2.0980372 -1.3093507 6.12232 11.073741 8.9286375 4.415897 -4.1832547 -0.18498427 -1.5009165 -1.7046477 -1.3511711 -2.350701 2.1064026 8.6263 -0.19025268 -0.45200455 -6.864805 -0.93102133 3.6839967 0.33110607 4.0542164 -0.89891505 1.2293909 -8.491678 2.331191 -0.6234343 -2.0422957 -8.085883 -1.2205858 3.4059312 0.45096368 -1.2112262 -2.5703726 1.7194406 2.1298878 -5.209544 -5.537018 -1.8705631 -5.081756 3.6504028 -1.9675317 4.518698 3.0204637 -3.292188 5.6818795 3.1391706 -6.4526987 -5.4958816 -4.4389753 5.5212255 -2.0688307 4.7215314 1.3487728 0.60478276 1.2898343 3.6097145 -2.7874045 -7.2958026 5.7482147 6.1309037 3.8628645 0.41076484 -4.3624277 1.9272339 3.649294 -0.5851985 -1.0435961 0.15849087 -1.0422271 7.737558 -7.895911 -4.616435 4.6429753 -6.3176765 -1.3367544 8.12747 -5.2693524 -5.473252 -0.66692954 1.0932226 0.054728292 6.4843254 -2.5154314 -4.2919717 -4.5649676 1.921246 -1.880504 -6.9202943 -0.31454113 3.7294483 -5.3751316 11.66252 3.623581 -5.2727323 -3.170906 -1.2422806 -0.91688114 8.348406 -3.5321846 4.170196 -4.0825906 4.2262626 -3.7369883 -4.5673733 0.41353905 5.1748667 3.972074 -4.577727 -3.0485382 5.527541 2.7874722 -7.613548 4.2471046 -1.5076017 -0.93718165 10.196938 0.97105294 0.3657838 -0.9071753 -5.384945 -4.295984 3.9504783 -4.222023 -2.9830954 -3.4815917 2.9098058 -12.128225 5.221675 2.405808 1.7180511 2.6688962 -2.4732084 -1.6346111 5.8476124 1.636895 -6.8532567 8.738511 3.592465 2.5082016 5.7889595 0.56330323 -2.8785799 -0.4523516 -4.9773993 -1.3839226 4.3002815 -10.543012 -7.04319 -2.4484415 -2.4468355 -1.476197 5.8139887 -8.34825 4.6747136 -3.6203942 5.2264805 10.710868 3.631881 -0.02666302 -2.4366558 1.3835032 0.95316327 1.6017382 -2.5478592 4.1119304 -0.30305982 -7.5030036 -1.5324959 4.648903 -5.055749 -1.6628256 8.265987 0.4429698 -6.3830423 -0.32306147 0.3768267 5.8919206 4.7066555 -3.1227293 -7.552128 -3.0092113 4.2523346 -0.02731356 2.2411017 -6.2721815 0.571636 -0.590214 -2.4803867 5.991211 -7.158147 -3.616857 -2.6698048 1.7905442 0.5016429 5.257478 3.557282 -5.1766415 0.8419161 9.606206 11.650243 -7.4042373 2.4908905 6.715675 -1.6014063 -0.831473 -10.297081 -7.1971407 -4.039558 7.494786 3.1875792 -0.14960663 5.8223095 -2.0092103 4.1182504 -2.5130882 2.912848 3.0380223 3.2918906 -5.898981 5.251243 0.45820168 1.7954476 5.2386026 0.655183 2.06006	Tetradifon is a sulfone that is diphenylsulfone in which one of the phenyl groups is substituted by chlorine at position 4, while the other is substituted by a chlorine at positions 2, 4, and 5. It is an organochlorine acaricide, a trichlorobenzene, a sulfone and a member of monochlorobenzenes.
52931110	3.1738784 8.769644 0.7822113 -4.8859725 1.142682 -7.4973288 -3.137428 5.1980577 -4.505011 4.1797967 7.618515 -7.682443 0.85958743 1.0177188 -0.47645497 -2.8494616 -0.015104204 3.8817246 -12.909984 3.04083 -6.0377665 -5.1589737 -2.8586404 -8.893983 -5.478046 6.042121 0.3753426 7.889056 -4.997503 -5.1292562 1.0469792 -2.8374145 -0.7568076 5.3518558 9.173985 5.1886334 -2.7681925 9.870593 -2.7710185 3.4170375 -2.5980759 -5.6703053 -2.1898916 -2.9655716 -9.646658 1.3296487 -0.56910414 1.9370769 -1.5365372 4.2281203 7.42356 3.049965 4.7951255 4.4905443 4.90269 -5.444467 0.7805976 -0.18966885 -1.5479524 -5.987642 -1.019599 -9.942627 3.9983802 12.554695 3.1705327 1.1891882 0.9971137 -0.84309745 3.0111926 -1.9636353 0.94332963 1.0564382 -6.622087 4.316083 -1.3956572 2.4096491 -3.4270854 6.2938356 1.2646283 2.908216 -5.213154 -1.2947592 0.962405 5.9124174 0.363161 -1.4905674 4.611766 2.09347 11.069357 -5.2521534 0.85798395 2.3472176 4.84474 -2.340197 -0.76200914 1.2654033 2.9787085 -0.4296938 4.0826697 5.1776924 7.061512 4.704136 -5.3583493 -1.9495125 -5.5253067 1.7959917 1.1835493 2.5734496 3.4756405 6.9546933 -5.360319 0.8189441 -7.678622 -1.6995026 2.958257 -0.6907354 -3.6021178 2.8306766 6.1046968 7.961614 10.220633 3.0264535 -8.5650835 1.5275012 4.2802825 -12.239893 8.185903 10.942975 -1.3391249 5.8242645 9.675162 -3.4506748 -4.475189 4.0760636 9.0161085 -3.6773493 4.7202425 1.4843775 12.24629 0.7775403 -3.448848 0.8216946 0.9518243 5.014861 11.016098 -13.4099045 -4.0584507 10.923614 -8.370127 1.4459301 4.2278757 -0.39659244 -9.151143 2.6338668 -3.9448063 4.2012773 5.750909 10.694145 12.352557 -2.3351223 -7.532067 2.9947093 -5.944195 -5.847206 6.7183886 -0.4179059 8.022365 6.101382 -3.8298047 4.220496 2.8400624 9.751049 0.5283712 -0.9153667 -3.1720846 -0.6538838 13.949401 4.3594947 -6.823875 -9.665109 -0.59146124 0.9388496 -5.7805815 -0.10758317 7.8047023 4.1533895 0.14028868 -1.8054761 5.258467 5.7025304 2.9323022 11.340514 -0.29401723 -2.8564293 0.24169004 3.779595 2.7163277 3.7226036 1.885208 -0.09601515 -5.0108805 -1.0843246 4.8274274 2.3918486 4.334186 -3.4660933 -0.18242258 -1.0675347 2.82589 1.396302 -1.0920556 -0.26159036 3.070331 -5.9310164 -0.4765914 0.4240263 -3.55488 0.6142697 9.119126 -3.0907526 -4.556095 3.0495975 -3.0188587 4.7768784 -14.2218685 0.328627 -6.619747 -0.06212768 -5.200005 5.913709 0.5628187 3.4922426 -3.7411299 -2.6459944 0.9782998 -1.9795784 9.16125 -1.5814731 -4.8538637 -2.406805 -1.19414 -2.1173055 3.1250134 -3.2388678 5.4149776 3.1359525 -1.9070982 -3.20346 -2.088712 6.152505 5.206737 0.29359755 -0.26890925 3.209158 1.8924984 -1.9635273 4.566838 -7.0760016 -5.6529765 -1.4828874 1.5647981 -4.323206 -1.1742184 -3.438702 6.2329054 -0.2090968 4.463556 -4.3492365 6.000249 -3.9489849 -3.3893242 -1.7894133 0.48115936 -2.1942222 3.624841 11.261419 -2.4143786 -4.927388 5.990324 -2.5279741 -1.8843235 -1.5686263 -3.854971 0.13746244 8.358306 0.9803675 0.98954576 -1.0416723 5.713427 3.9616373 6.1354766 -0.28298774 5.4970217 -3.1406946 2.2131407 -5.345603 0.8538182 1.999409 3.499422 4.0720744	Hexadecasphing-4-enine-1-phosphate is a sphingoid 1-phosphate that is hexadecasphing-4-enine substituted by a phospho group at position 1. It has a role as a mouse metabolite. It derives from a hexadecasphing-4-enine.
85651	3.5095115 3.9595373 1.9884021 -7.4662757 2.7210393 -3.6286385 -3.354259 6.442913 -6.3644786 3.726258 5.8586764 -9.043505 1.6531836 -4.3015356 -2.6751504 -4.901217 -1.5061781 6.3489647 -9.128148 -1.8453906 -5.4698896 -3.2751906 1.4282868 -14.054414 -2.1930513 7.7293444 0.017307539 8.72037 -6.8894525 -5.681177 1.3817093 -5.5795946 -1.2210016 6.0700397 6.744596 5.62379 -5.8651586 15.867487 -2.4039505 8.165055 -2.9154668 -9.51244 -0.27518323 -2.918565 -10.568218 -0.9029596 -3.1089401 3.7343593 -0.064465985 7.2992783 7.686117 3.804774 5.859665 6.117135 4.4487567 -8.093835 2.2951446 -2.7685041 0.7426217 -2.8522127 -2.7706223 -11.939355 0.80369896 13.903402 7.6758966 0.96540654 -1.5316291 -2.400783 3.9772325 -1.335007 -0.88763267 -3.1833878 -5.144297 6.8692107 -2.215527 0.4887715 -0.9062975 6.772371 0.91566235 0.88524854 -7.452909 -1.8598263 0.4196772 7.564863 2.3328416 -0.07174989 3.7025933 3.529774 13.68762 -6.843639 3.3724525 8.137673 5.945098 -1.1766782 1.1749493 -1.6010929 2.4705641 -0.8806303 7.3343806 8.55774 5.7005396 5.174311 -4.89247 -0.17723966 -10.797902 6.519639 2.9906435 0.9004606 3.3659573 10.880217 -4.936441 6.9041133 -8.79784 -1.6472701 1.2129194 -0.43684793 -0.8912561 4.401797 6.5265427 9.987308 12.505853 4.061981 -7.6507664 -1.2076861 3.7113922 -16.029228 7.6040134 10.614707 2.9267848 7.246852 13.123726 -8.412268 -4.3611484 5.5208597 7.3506174 -1.5430197 5.491703 4.2587094 14.193754 -0.11156128 -8.028603 1.9635922 -0.82725334 4.7138705 11.741849 -16.413177 -5.915114 11.814037 -8.608322 2.427416 3.5560744 0.44810772 -6.5776196 3.0795574 -6.752385 4.3677387 6.8604965 11.603432 16.261175 -0.78949785 -11.403013 2.0169494 -7.1337 -8.206835 8.772435 1.428836 6.496162 10.950943 -5.826758 8.523928 5.843886 10.446043 -2.0851295 1.6434448 -2.9560578 -0.8732629 14.855415 5.9321613 -14.127704 -14.714173 1.4601611 1.7908051 -5.124431 1.5201956 8.071511 5.0673647 -2.4057257 1.2666094 5.3394985 9.9288225 1.9352883 14.096782 -3.3676283 0.15656443 -0.63277745 0.50606406 1.0055939 8.268213 5.865397 2.4599211 -8.246631 -1.5642616 3.3967626 4.540177 1.3146356 -8.638005 0.80849326 0.97133154 -0.74485713 1.7595348 -5.9636035 -1.7560494 6.697489 -10.907775 0.66070265 -0.67285264 -8.22433 -2.449266 9.231001 -3.3354907 -3.9386976 6.6927295 -6.6248264 5.29428 -20.256065 2.7515 -5.2809405 0.04515806 -7.355392 7.4640446 0.19451487 2.0873914 -6.2368913 -5.893471 0.5508387 1.8917819 13.067957 0.55410624 -4.734125 1.6838406 -0.7282716 -3.2014282 4.525144 -2.41809 3.210175 3.4806352 4.263976 -2.5888884 -4.4392586 7.807203 6.1682024 -1.6275562 -1.4837887 1.3430296 1.6591158 -3.337338 6.1792393 -8.16492 -7.591242 -5.46333 2.0852795 -6.158512 -1.2346249 -5.9236712 7.3008866 -0.24520855 -0.43108785 -8.016507 7.839923 -3.015206 -5.898249 -5.253856 2.6954415 2.9658701 0.34313723 11.614454 -5.222194 -5.290221 8.497256 -4.502806 -5.9836597 -1.8048364 -3.800241 -3.0578332 9.363938 4.95382 2.8745468 -1.9227443 6.817719 6.3832693 9.410551 3.5948987 6.9108257 0.19184622 4.9341617 -8.446753 6.466016 -0.83428454 4.363146 6.2918825	Octyl palmitate is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of octan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from an octan-1-ol.
56955927	1.3136477 5.6908693 -4.6877346 -0.52251196 -8.940061 -3.659838 -4.3621497 -0.032214124 5.6410627 7.6666074 8.84044 -8.50337 -1.6877406 14.848788 4.279625 -3.8580556 14.03434 -2.3968565 -15.603335 2.9263997 -2.5058446 -16.989607 -8.135634 3.6947951 -6.503005 -0.23806785 -2.1350288 12.495402 1.0058404 -10.052778 1.4975964 -3.5993946 -0.3036366 7.489017 10.581257 1.7606592 -1.1897035 5.3847957 -2.7301025 -2.8602602 -3.2175457 5.1252565 12.365967 -10.742518 -2.1183052 -6.200705 0.11911914 -1.9026332 -0.71476096 3.9293563 9.390708 -5.7775145 6.4669404 3.4135704 0.84732795 11.203192 -4.662813 2.9390128 -0.77730465 -0.4445311 9.21121 -5.8178554 -6.043259 12.694785 -4.24832 -2.2578206 8.416687 9.517741 0.13418722 -0.4569818 -5.026547 -1.9099047 -8.94879 -1.2125384 5.0097775 -3.8838763 -1.1080202 14.155904 5.914207 9.989506 -2.1598291 -2.7275689 2.247756 10.3716345 2.4689946 -6.7264876 3.531959 -6.215917 12.698748 -5.616839 2.195698 -1.0863622 -3.0097802 -1.0504228 -2.9044583 6.5510383 3.5488055 5.0300403 -6.020376 -3.2681398 1.392984 -13.10343 -8.69007 1.1610452 8.914287 6.285421 -0.8416978 -8.891208 -3.4267635 5.7484345 -8.188489 4.28236 0.2645767 -4.25041 9.168928 -2.2785597 -0.32357264 -6.042578 6.370219 9.008711 1.5617887 1.7772555 -5.958559 -2.3435686 8.785977 -12.340117 10.57437 2.1779668 -3.3339276 9.432522 2.472235 0.6222262 -10.787809 3.1675935 15.203459 5.6023116 3.746999 4.060484 9.986834 10.836604 -2.8132548 -2.5153816 -2.2605085 4.4166064 6.252286 -7.9188676 -9.230725 4.495651 -5.8585463 -5.9413304 -1.6799691 -3.8428154 -14.719562 5.1882377 2.3557687 -2.4037654 6.6856527 4.7763734 3.5226438 -7.544309 -1.7429106 4.362491 -3.8572135 -4.470087 -4.219905 0.42102796 16.235598 6.58494 -11.775288 -6.374172 1.3085967 9.06767 2.4692645 -0.43483293 -2.9567218 -4.903303 1.386333 4.7989044 -0.58804107 5.6974516 -4.481229 2.9522457 -12.309937 -4.3931017 3.5194266 -0.8013016 -14.314823 8.770338 4.162302 0.71948147 7.9805093 4.9961185 1.8272896 -3.6324167 5.462211 -1.69732 12.476859 -2.2302372 2.1078367 3.565219 0.017979905 -3.2533894 2.3797812 12.055234 1.2416425 2.9625666 6.9709616 -6.5012393 5.824981 3.7516923 1.3539151 3.8376708 -1.9192262 -9.614158 4.7997475 -0.32198203 -0.6293994 1.7776179 0.5194594 4.001347 4.900082 -10.549694 -4.3152547 -0.0801079 -5.1315184 -8.055014 1.7763453 -1.5494462 3.259161 2.6509006 3.5199983 7.352758 6.812257 -6.178569 0.6701159 1.0753369 2.4832678 -1.0265946 -4.23052 -13.179192 -4.543209 -2.2801197 -10.824523 3.237984 -5.150655 -6.4368477 1.4652338 3.333817 -7.116624 -9.620002 4.7297254 4.2086062 -2.8810427 3.1914005 0.9041089 7.270317 5.4592514 -2.585509 1.5534586 -2.4631205 -7.2274556 -1.9073899 -6.3879476 2.5512605 -5.9525585 -4.5002985 2.7170773 -2.168789 3.1152768 -1.8899195 3.0392816 -3.1606803 -3.606128 11.68182 7.0933437 -2.356522 1.3840595 10.467467 -0.92572093 -5.4306583 -16.319656 -4.831841 -3.5435472 8.272161 4.0506787 -5.051193 -13.331013 3.5150979 11.397708 5.4876657 4.016995 -1.5033523 16.371967 2.861375 -3.4972923 -13.683302 6.455715 -3.635961 0.7101339 9.57699	Austinol is a meroterpenoid produced by Aspergillus nidulans. It has a pentacyclic structure which incorporates three lactone functionalities and a spiro union.
6447311	-1.79003 9.23094 -4.5992036 1.8922687 -1.5452304 -19.5745 -7.8254204 -1.0343912 8.000413 13.9866495 3.6696403 -4.9741945 -8.484711 22.066433 12.779947 -1.1696197 10.959638 -6.462623 -33.698433 16.173956 -11.156019 -23.421259 -12.802333 -2.0260959 -11.168609 3.8566303 -3.675828 15.063542 3.564513 -15.972562 4.917087 -3.9785953 -1.8147763 14.537191 25.263708 -1.0065472 -6.830552 17.883585 -4.8665442 -4.5875793 -10.732673 10.000514 6.205748 -6.6567802 0.11943989 -10.578229 0.730482 -1.4317256 3.276128 23.230566 13.433628 -10.813956 19.07123 -1.7562091 15.806145 4.5238266 -6.449531 5.127134 -9.440923 -1.0786625 6.303091 -7.5306735 -3.2581124 18.249548 -7.3494143 -3.1400936 5.2191453 10.293836 2.6206713 -9.464436 -4.8593483 4.6877165 -17.783724 5.9914064 2.9437444 -8.866603 -16.776087 17.27997 2.2509043 11.416839 -13.438549 -2.9598074 2.58692 8.070127 8.443889 -8.440067 10.928901 -5.7851114 16.484795 -8.931426 -2.8547115 5.238619 1.3577871 1.8382831 -5.4794593 0.40121162 2.4244668 4.130931 4.725398 -9.902596 6.3673744 -10.76837 -14.441511 0.2112557 14.813897 8.441269 0.82710093 -12.793665 -5.8523645 8.234634 -12.814107 1.6189221 -3.7663164 -4.001742 18.57812 -9.219956 1.1374346 6.496845 12.849297 5.644667 11.749247 3.8313437 -11.894408 -2.6979907 14.82307 -31.94544 26.65937 6.7789702 -14.706663 13.940416 10.377726 4.854689 -20.579079 20.870903 25.964247 9.090641 8.8108 1.8293902 11.847225 19.652313 -7.259038 -1.6912932 -3.7322795 3.079094 20.290373 -4.820705 -6.3241067 16.398266 -17.543121 1.5698886 9.167081 -1.5676954 -19.968369 6.834928 -5.3533077 0.043241747 20.313599 8.28329 19.200588 -10.386617 -20.4058 2.93794 -12.763408 -0.7655315 8.042335 -3.6500123 30.354755 16.445747 -20.489916 -1.0732629 12.229753 17.262197 6.772252 4.505554 -1.5883104 -5.6738935 9.461948 13.699258 -3.6781988 1.8827825 -7.864097 6.880774 -12.6379 -3.3630328 4.9274645 -10.882474 -9.650367 1.049546 2.9074147 0.3952575 8.1345625 5.5538745 2.5259597 7.059578 5.6981807 2.0132108 6.1978445 -0.5790897 3.3493187 9.847132 2.9163733 -8.407222 6.015027 17.633297 6.983328 1.9455935 -0.4204042 -2.9644234 -0.6657936 7.9619255 1.6459075 -0.4863542 -2.4688756 -9.547998 -3.7156305 9.445421 0.36346886 2.656323 -1.756657 -11.204731 -1.478521 -9.862094 -1.1748844 7.0394325 -7.8644347 -13.692499 -11.736152 0.79543906 4.677139 1.6248919 6.086076 5.837109 7.7220573 -4.323682 -2.8226314 3.5642984 12.486454 -3.2720883 -15.26767 -13.173917 -7.514731 -1.9815869 -3.8014798 -0.015673429 2.060383 -1.6187913 3.2496786 -5.9811616 -6.539111 -13.631219 7.386026 4.3513007 -4.851874 10.552446 9.4516115 9.717082 6.4554467 -16.027304 -5.6895065 3.0219486 -12.61174 -0.4930153 -9.648176 -4.4147353 -4.285441 -4.445762 5.152874 -1.9442543 9.127133 4.8312144 0.6908969 -5.6817083 -0.26723516 -1.2913698 15.886583 2.0366347 0.049562305 -2.91903 7.5733447 1.2441194 -9.961327 -6.245901 0.99498165 12.33244 8.278289 -12.152697 -7.4179173 -4.263419 13.435863 5.7269635 -2.8982744 -8.152886 24.40112 -3.5667806 0.27495897 -20.249453 1.7265657 -5.758741 0.67052215 10.059577	Mycinamicin IV is a mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2,3-di-O-methylated 6-deoxysugar mycinose.
70678696	-4.7280307 11.518071 3.6794686 -4.240503 -3.576714 -26.826498 2.6421058 -0.10712936 12.871043 6.670544 3.3769748 -7.2552342 -9.660351 3.419901 4.9575753 -2.1713188 7.5279384 -11.308311 -31.38499 15.84337 -8.799241 -26.172256 -16.370104 -9.161878 -10.196615 4.525746 8.658515 10.801139 1.2865007 -12.31686 4.5070806 -7.1003933 2.9236817 14.566837 20.177982 4.613376 -6.473618 14.893834 2.1950026 2.9342356 -14.965848 9.165145 0.9438477 -0.607573 -6.8779197 -0.03529021 -1.1136605 10.046321 -6.256375 26.986963 13.80109 -3.0622113 13.42124 6.223365 19.799961 1.9420016 -1.5239073 17.304514 -3.7343864 -4.492984 10.23207 -10.758787 4.9487095 11.651958 -11.196891 0.38462555 11.064241 4.560284 0.19595973 -8.523337 2.7351837 7.1972017 -19.663006 4.1205754 -0.8575119 -6.8186812 -22.314669 12.841122 2.4572947 5.8288493 -16.679937 -12.633233 -7.78718 6.4730935 10.239092 -8.244995 10.652454 4.2954183 13.915419 -2.345029 -2.1403334 -0.38407522 0.13336655 10.209192 -3.295035 0.69569063 13.577677 1.3627951 -3.6481967 -5.92058 15.392337 -2.7056339 -19.883554 -4.443349 10.763051 2.0173657 -7.015337 1.8367367 1.2221936 11.388571 -11.489662 4.3188195 0.113695666 -1.0419362 20.368538 -12.903323 -5.166342 10.281173 13.242392 11.950914 9.1060295 4.224404 -14.634713 -5.6868706 11.741418 -23.989576 22.485804 16.198803 -16.171051 13.240911 1.7359847 10.256324 -23.70834 23.318008 29.564484 1.4424982 3.2570906 -3.7726905 29.876926 18.314148 -8.403485 -2.9047258 2.5483804 9.53538 28.500237 -18.42921 -10.014228 22.312256 -15.214857 1.1633502 6.336095 7.3843083 -17.241129 7.696403 4.65113 5.8278427 26.53188 15.057885 26.91466 -8.012073 -26.6076 -1.1457268 -14.076746 -2.966855 6.375579 -5.4892006 35.968185 11.135237 -18.276363 0.72232866 9.3789835 15.439618 13.738207 -2.7343454 -5.220181 0.7208177 25.49497 23.225912 -7.262548 -5.38352 -11.516 0.00041953474 -16.13267 5.367856 3.5273514 -0.92036265 0.27003247 -7.460767 6.766109 0.5887315 12.29356 9.177636 6.417225 4.5032787 2.833435 10.184179 7.797414 3.3632636 5.072718 1.6659058 -2.0507164 -0.31326342 7.690295 17.332123 6.076639 -2.216305 1.9867237 -0.66448087 1.7841995 9.861109 6.5338416 -2.5987523 -7.9770274 -3.142518 -2.5524879 11.878166 -6.461773 -2.093656 9.142533 -4.300905 0.028503373 3.6856153 -5.5298967 15.178454 -11.09561 -9.647779 -11.812135 9.273391 0.5889543 10.2476635 -0.09266253 4.7558002 -0.47706127 -0.8028288 0.92999446 0.94105774 11.886023 -0.24123763 -19.680077 -12.056819 -0.66857845 1.6302662 -1.5819633 -4.5767875 11.575221 -0.1167396 0.47906384 -8.065096 -6.4596167 -1.1811856 9.122567 5.575722 -6.9229703 10.070507 4.6285915 9.713664 3.3292198 -16.80404 -6.239695 4.2973914 -7.5535808 -10.701722 2.1091413 -1.7982409 2.0747628 -3.4118094 10.287349 8.362329 16.462902 -6.6699038 1.9681504 1.7210051 0.43385652 3.9400594 20.279154 17.25722 -4.4709263 -8.296671 8.519639 9.035693 -3.1887941 0.19505906 5.2195187 1.9533498 14.454963 -11.628476 -8.345578 -2.091397 16.60964 2.8677046 13.130514 -13.588436 26.52093 -5.452076 2.1656168 -26.175642 -4.193508 -4.6950364 13.4284 8.315925	9-deoxy-9-acetamido-alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine is an amino trisaccharide consisting of a 9-deoxy-9-acetamido-N-acetyl-alpha-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
9548591	-1.6816441 0.56333184 -4.175588 -0.29884169 -2.0297277 -5.9700317 0.4076159 0.44563267 -0.19971183 3.316834 2.94799 -3.5348036 -1.1507498 1.429903 -0.30662522 -2.135552 4.2517796 -0.96209085 -5.185396 2.9501984 -1.6049408 -6.1788306 -2.7586098 -0.5657685 -1.6613859 0.2137939 1.3028668 2.1416643 -1.264405 -5.2692327 0.10714022 -0.51997125 1.0541469 6.0416427 5.454957 4.1652045 -1.4560511 -0.45564008 -1.9630353 2.5036309 -2.57658 2.1980062 3.4712644 -0.03659521 -3.7519684 0.8688775 2.569852 -0.20209141 -1.2304336 0.94417405 3.6696947 -0.29609746 3.8350022 1.4186734 1.0841486 3.4644232 -1.2748588 1.2152615 -1.3915069 -1.2956784 3.8529723 -2.012751 1.068435 4.6429524 -6.119219 1.998832 3.454053 4.556563 -1.0534136 -1.3829501 -0.7996794 2.9096193 -6.708706 -2.7458403 -1.4795036 -4.101248 -4.836295 1.898404 2.874745 5.33726 -2.1624422 -3.7919202 -0.63098466 5.0838184 1.4167147 -0.54219043 0.7804477 0.9131324 4.1146097 -1.8606035 -3.330137 -0.5308181 -0.96566993 4.7485857 -3.284069 2.8656068 1.8902841 1.0205742 -2.1806731 -1.2349925 2.943426 -5.614722 -3.6633763 -0.4070697 3.6561735 -0.70199037 -2.7987127 -2.937954 -2.1559775 3.6363764 -3.0846605 -0.22186959 -4.1311455 -3.5178158 2.1117194 -2.953488 3.173758 2.4337957 1.2314707 4.300007 1.5617378 -1.4836335 -1.6074384 -0.8782284 4.733254 -5.8489943 8.513494 1.2352802 -1.4033461 3.0968938 2.179006 1.5072254 -5.696454 5.7430453 6.552534 -0.76263744 1.7031685 -0.16766882 5.864505 4.462791 -0.6497105 -0.9537022 -0.27787742 2.0423696 6.96343 -3.296686 -4.577242 7.152518 -3.310107 -1.9152435 2.475397 -1.9220871 -4.0017023 1.064808 1.1178753 -2.3154383 5.311905 1.0869672 4.3992076 -5.327898 -5.429132 0.438163 -6.809932 0.86306584 -1.0864727 -2.1897008 11.050474 5.5997643 -4.8476267 -4.8095083 0.5867194 3.354062 5.485969 1.2502384 -1.4797941 -3.7292106 4.5234704 5.98632 -2.752078 0.26553735 -0.37733597 -0.26368886 -3.6826425 -1.8108151 0.6180115 -2.483243 -2.310688 1.2708707 0.8740478 -1.6026362 7.511859 0.7633294 3.4599895 -0.84508073 0.54015356 0.9194539 3.234465 0.6359119 0.5188275 0.48530027 -1.4417263 -3.1780357 1.7636085 5.577133 -0.5685138 1.2293093 3.671668 -1.003327 2.2818203 0.8065026 3.7136717 -0.06293589 1.3703827 0.76717025 2.4198527 2.1711504 -0.8703873 -1.0038459 -0.0069543123 -1.026643 1.6359297 -2.1457934 -3.5692494 -0.25419372 -4.224809 -2.022248 -0.7198192 0.55151546 -3.5361233 1.964226 0.7386981 2.2795737 -1.700005 -0.13590798 -0.6378122 0.51937515 0.20278294 -2.2232335 -2.139846 -2.713932 -0.8697746 -1.2076082 -1.6358981 -0.036736354 -0.59808373 -0.98860824 0.7987761 0.8072066 -2.8499022 -0.7905326 4.6352773 2.9876988 -2.9876547 0.3485266 -0.85956365 2.7943428 3.8270934 -2.0495534 1.1343149 -1.1397294 -2.3507457 -2.8188674 -4.4873075 -1.3316658 -2.0547147 -2.3270242 3.2925658 3.4761348 4.6103044 1.1707494 0.3421799 -1.0840381 1.5388814 3.553846 2.0054865 -0.15617646 0.18606627 1.4544675 -2.2537625 -1.2798445 -4.5598936 -0.2579059 0.0768814 2.3140297 1.9158628 -2.0647697 -1.6527842 2.9432888 3.4640043 2.1514647 5.2712035 -4.8734484 4.866404 0.050815687 -2.2843902 -7.1315007 0.03949724 1.6621587 2.939595 2.1072202	6-formamidopenicillanic acid is a penicillanic acid having a (6R)-formamido substituent. It derives from a 6-aminopenicillanic acid. It is a conjugate acid of a 6-formamidopenicillanate.
46931090	1.6981282 14.178653 1.2787166 -4.7426395 2.1891105 -26.022312 -4.5595603 2.5270536 8.652473 10.734536 5.336237 -11.81237 -10.947449 6.7203894 5.542014 -8.206193 5.530586 -10.506062 -33.211823 12.711432 -8.455403 -19.14038 -17.745867 -2.2576993 -13.117271 5.888858 -0.9533057 8.087436 -0.04539687 -10.722518 3.146956 -2.2634006 0.9307089 12.029558 24.443567 -5.258427 -9.232062 13.862308 1.1466091 -0.8276004 -18.438486 4.245618 -4.883375 -3.6993332 -7.2496896 -0.3338936 -2.7980888 5.4137344 -6.511948 21.747276 12.038259 -7.9135385 11.942251 0.70990145 19.360329 2.9138618 -6.567066 8.708508 -12.360114 -5.4172955 9.366789 -10.027054 3.767548 11.566445 -6.7200065 3.8856318 7.184397 7.9308085 -2.6211553 -6.7258844 0.6883616 7.214395 -19.547272 3.3797245 -1.2839653 -6.0705185 -17.565556 10.71794 -0.42134717 10.648434 -11.973585 -9.000172 -10.763865 7.8565564 4.036324 -5.4254656 13.631528 3.1245344 11.4127 -0.36356008 -2.2922063 0.42607033 -4.401082 0.82477355 -6.2593017 -2.8066802 9.538865 1.6631925 2.231601 -3.6299453 17.201256 -1.3974361 -17.732046 -0.51405966 12.047589 0.81853414 3.8432882 -2.563581 1.0605034 5.9188347 -10.956327 7.041858 4.55855 0.5832969 25.239061 -10.650025 2.2178118 1.4290931 12.565059 10.183792 13.526592 1.4028643 -16.933487 0.25929895 4.8104267 -24.12905 20.626774 11.209582 -9.752732 9.720194 5.2453456 3.4820273 -12.146791 19.715124 24.537369 4.324712 9.320371 -2.9184031 21.905256 13.512892 -6.26217 -3.6703303 3.989344 2.8731017 22.189985 -10.250671 -7.9134464 21.571032 -19.386227 2.3085225 10.201485 7.861094 -13.397548 0.16659516 0.871999 7.7408876 25.334253 13.628453 19.856714 -6.0761323 -19.015036 1.8328935 -8.01472 -3.7182615 8.274343 -5.8795686 34.0931 8.785575 -16.374449 -3.747271 7.1353874 16.638382 8.840699 -2.7937362 -3.8501678 -2.8511956 13.742672 13.3955555 -2.0229506 -9.219515 -13.745772 2.3648381 -12.996964 -5.1990614 2.910059 -6.4230323 2.2431157 -8.842505 9.241478 0.613655 11.98546 12.898423 0.33372194 8.60066 -4.1903806 6.731795 7.011157 0.09587481 1.9149971 2.8593378 -2.2921414 -5.6166196 8.489313 20.105879 6.449709 -2.1214404 0.74560225 8.498332 6.243371 16.064884 0.40057567 -0.80187756 -9.063513 -8.675828 -5.346446 8.247405 -0.18468256 4.9026175 9.577714 -3.8903377 -3.313932 -10.193239 -0.530447 11.447469 -6.3624268 -12.118181 -12.247594 -3.9092164 0.9285239 6.9830313 -3.9483879 2.9319131 -1.0478773 3.1660433 -0.3878708 3.431579 15.456435 -4.630909 -9.802498 -7.408561 -0.3904245 2.7017746 -2.6764016 -1.0701101 8.348974 -2.2521849 -1.514428 -4.3399425 1.053525 -4.178649 4.9787 -0.5581394 -8.35961 14.605986 10.601646 15.665646 -0.5561312 -20.294945 -3.1365738 5.05453 -7.987916 -6.1535225 2.8290749 -4.6478906 7.790043 -3.837859 5.7000237 9.249134 10.778509 -1.9147041 -2.819571 1.993835 3.8186805 -1.7501132 15.970615 11.340597 2.317503 -6.6906033 5.773524 8.141841 5.0055285 -11.648574 -1.6471334 -1.3146352 12.573945 -14.286631 -6.6647625 -5.7901435 9.968634 0.6586579 8.079778 -8.830741 18.249702 -2.5236042 1.6532173 -19.640343 -2.933012 -1.5450928 11.816561 9.032166	Dihydrostreptomycin 6-phosphate(1+) is conjugate acid of dihydrostreptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3. It is a conjugate acid of a dihydrostreptomycin 6-phosphate.
17976332	3.0688555 2.6093671 1.8884087 -7.1925592 1.8327299 -4.15667 -2.216963 6.2499313 -5.691232 3.2737792 4.953011 -8.197671 1.0210701 -4.1964517 -2.8277335 -5.0039954 -2.4769542 5.3158965 -7.415351 -1.5342388 -6.000829 -3.6944 -0.06539559 -13.422694 -1.5822313 8.540506 0.7286349 7.5356107 -5.5484085 -5.250987 0.12503257 -5.852157 -0.18765812 5.8200593 5.663813 5.255267 -5.379962 14.484806 -2.2746994 8.76559 -2.9912484 -9.761137 0.18120237 -1.5240211 -9.663738 0.005521551 -3.0246303 2.7400672 -0.8185323 5.7051044 7.129282 3.5794191 5.9449754 6.4592085 4.5529017 -7.157522 2.3509536 -2.589093 0.7771255 -2.3842928 -1.7523229 -10.450767 0.314947 11.680964 6.8539844 0.32160798 -1.3105791 -1.6411163 3.3034146 -2.5430336 -0.15415353 -2.4417605 -4.2929597 5.278786 -2.6850274 -0.107749216 -0.0061650425 4.592124 0.53520244 0.6849493 -6.463324 -3.014114 0.20028424 6.3831277 2.1223872 -0.08630919 2.7913697 3.6771069 10.073087 -5.2536 2.3997118 7.983221 5.076497 -1.2594478 0.45542154 -1.1460499 1.5124097 -0.37925348 5.3331275 7.7740364 5.3683414 4.4644 -4.7185745 -0.5657178 -9.723193 5.787763 2.3274243 1.149696 4.002021 8.821165 -4.3453774 6.797424 -7.679166 -1.3814076 1.493373 -1.0122536 0.091378 2.892701 5.9708886 9.203097 11.955157 3.3843582 -7.3709154 -1.0860026 2.8343863 -13.43899 5.8529377 9.596684 2.3655555 5.1781363 11.410198 -7.965658 -3.549756 3.5404553 5.8203444 -2.0606537 5.6400995 2.723939 13.228406 -1.4690733 -6.767617 1.6059598 0.32442117 5.330168 10.625936 -14.261169 -5.1347938 10.571791 -7.0177264 1.7610863 3.1343675 -0.008210901 -6.3758197 2.1609027 -5.739254 3.621307 6.1455936 9.7884245 13.6466465 0.18184915 -9.936247 2.5156124 -5.7015505 -7.6926394 7.559017 0.4479247 4.8030133 9.524638 -4.5084143 7.611901 3.8907378 8.078769 -1.6607109 1.1568013 -2.153842 -0.9900551 12.595116 4.6492467 -11.716932 -13.4141 2.2886825 1.6221629 -4.301637 1.6494014 7.114213 4.1754713 -2.688529 1.1016674 5.162152 9.762033 2.8624964 12.68872 -3.7628605 -0.110434175 -2.3019192 1.5151187 0.460086 7.418451 5.347114 1.0182365 -8.011911 -1.2227129 3.4973915 4.245351 1.0186397 -8.588019 1.2974433 0.8665059 0.007641375 0.9337095 -4.938767 -1.1597886 5.4617324 -9.4224825 1.2843388 -2.1702387 -8.329625 -2.5431633 8.0086775 -3.23761 -3.307608 5.4212513 -5.5962276 4.7407517 -18.101892 1.870324 -3.9220462 -0.15226097 -7.3608522 7.163492 -0.9388882 1.6896856 -6.322177 -4.3788624 0.824979 0.8150305 11.493589 0.23503031 -3.2349648 2.3350415 -0.32430553 -3.6093948 2.9873586 -2.4292727 3.3815174 3.068822 3.4909034 -1.8328019 -4.2001877 6.8531423 6.2564406 -1.3994412 -1.9301679 2.3148024 1.0478357 -2.5933201 6.0221443 -7.5042915 -7.0242696 -5.3801317 1.8984494 -5.83925 -0.14878377 -4.428971 5.1273737 0.18447071 -0.04931605 -7.7031617 7.800158 -2.9505417 -6.039823 -3.710157 3.1690872 3.7318819 -0.27623183 10.033465 -3.4512777 -4.224943 6.1942415 -4.878894 -5.6847563 -1.7203039 -3.3912454 -3.8353434 8.4276495 3.919173 2.133396 -0.5708968 5.948947 5.3170733 9.68883 3.1709118 5.4080105 0.3011281 3.1702206 -7.442172 5.92062 -0.5892782 5.224781 5.48449	Henicosanoate is a long-chain fatty acid anion resulting from the deprotonation of the carboxy group of henicosanoic acid. Major species at pH 7.3. It is a straight-chain saturated fatty acid anion, a long-chain fatty acid anion and a fatty acid anion 21:0. It is a conjugate base of a henicosanoic acid.
17407	-3.487885 11.212441 -9.368783 -3.079532 1.7512475 -9.888539 -10.990947 6.26664 -14.362373 10.034957 10.552867 -10.505126 3.06901 11.260813 12.947594 -6.156393 2.3726118 0.36311084 -16.531118 7.1553063 -8.987663 -2.611623 -0.09477768 -8.538691 2.8723915 0.28484705 -5.54981 9.875718 1.7837986 -16.748674 -1.3932226 -0.5588247 0.8645351 6.77675 3.107433 5.5688114 2.306782 6.4575214 2.4382274 -2.7790766 -5.12241 5.086805 6.8399982 -10.653535 -3.0310009 -3.2658257 13.656644 -9.831196 -3.5618944 4.58375 14.009167 -4.39163 8.478955 3.8006687 -2.6563168 -1.5107177 -5.830227 -12.520085 -10.070617 1.0654634 -0.42189553 2.130222 -0.6375112 3.910386 -6.1218276 8.1942835 -1.8216969 -2.548173 -5.4099493 3.058651 -2.265876 3.7139604 -4.972741 3.347566 -2.52346 -2.5078259 -4.797511 8.429504 11.108391 11.281179 4.368914 -5.055468 1.7171491 1.3280602 -0.96251655 -3.056367 6.517243 -6.1074243 9.639733 -1.6448903 0.47569945 -11.585389 -2.079923 -0.8195655 3.4139016 2.4051225 -1.382561 -2.706435 -8.698154 -3.2635047 -8.870737 -8.958043 -5.3838763 -2.5133533 7.2335143 3.1891692 1.0475355 -10.119173 0.7475399 2.0351462 -8.4333725 -5.808051 -10.280879 -6.4287367 9.899504 -2.7535787 8.841452 4.792368 -2.519039 9.06586 2.5057633 -3.3200016 -5.447614 0.27473128 13.524003 -12.7441435 6.652775 11.830119 2.3651416 3.1274614 13.560986 0.013228178 -15.837481 3.1890209 6.5866356 6.4618573 -4.316412 -11.380636 -1.7678835 4.181953 -5.5253105 2.1790645 0.43440792 3.7716198 14.6578045 -7.1634226 0.1844611 -0.48924533 -9.64341 3.2026854 17.246046 -15.166948 -20.464811 6.4807897 -4.871818 -5.027261 3.4174829 -2.924331 0.2575053 -13.993078 2.3320704 -2.3534951 -9.053079 -0.47398877 9.932099 -4.7074046 17.685665 10.172141 -6.469452 -2.5396347 1.0662003 -2.6207528 9.802286 4.707826 9.555717 -9.028192 7.294515 -1.500633 -13.4018545 0.32871732 14.729052 1.2406477 -10.210131 -4.375731 5.1960573 0.25529623 -17.353235 9.295235 -5.741443 -0.22529419 12.8215065 -3.5024748 -1.0265522 -1.7026044 -7.280057 -7.6510715 9.082263 0.47774813 -1.0995265 2.748481 5.3768673 -19.376492 1.5609977 1.6735752 4.06762 2.7604465 3.3172576 -4.7088337 9.401546 5.248595 -4.30646 18.327362 8.162871 2.0127852 12.199887 3.4481788 -4.003975 10.004081 -0.30772805 -5.1232095 4.62907 -18.859512 -10.264854 -6.437322 -10.73433 2.3151834 11.648513 -4.5997252 4.400599 -4.5491467 6.4862094 18.265963 4.177476 -4.130207 -2.6363347 2.6512835 -9.367582 -0.6361938 3.5275764 -4.5719657 -1.2199435 -8.171286 -6.3326573 2.554337 -10.404599 -5.80299 7.593115 0.3003446 -11.787968 4.3698707 4.1763077 9.202204 10.516751 2.6958628 -3.7720342 1.5396047 6.012673 -4.152705 0.34759453 -12.993551 -1.5181565 -0.62607926 -11.497608 6.2823553 -10.955639 -1.2346554 -3.5949678 -0.0612839 1.9859555 12.532834 0.052596074 -2.7557962 1.3443484 13.256514 16.898582 -13.07831 5.0368376 12.949118 3.6871924 -4.5437613 -13.182085 -14.361675 -5.870465 16.228756 4.3349743 -3.9451194 9.6222 -2.28323 6.320667 1.6482644 0.34513807 3.0397522 9.858094 -5.266071 3.5904863 -7.7792516 6.3508916 3.9779608 2.6067462 6.510304	Victoria blue B is an iminium salt composed of 4-{(4-anilinonaphthalen-1-yl)[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It binds to nucleic acids and can be used in standardised staining techniques suitable for automated cell-pattern recognition. It has a role as a histological dye and a fluorochrome. It is an iminium salt and an organic chloride salt. It contains a victoria blue B(1+).
100933086	1.6806213 6.153839 -2.138174 -3.356585 -1.9110175 -3.1322317 -6.758401 2.7895882 -4.246013 3.4632812 4.109391 -5.738433 2.953525 10.518154 1.3304076 -2.831487 7.3799233 0.7633294 -6.6175737 5.3317995 -4.350162 -1.0470102 -4.467789 -7.6178703 -3.0839345 -1.9295354 0.7624093 9.603032 -3.1750343 -3.2473552 -2.346577 -1.0854542 1.2607754 4.611077 3.3459299 2.371428 1.7064657 5.247674 0.4451141 0.33866826 -1.7476296 0.0565802 3.8835187 -3.6727211 -1.7655205 -2.410056 4.6505585 -4.411721 -0.36949408 1.6715637 6.1193895 -1.7807207 2.2139928 3.7735167 -1.4068247 -0.04855007 -2.2943623 -4.9415183 -4.8105145 -0.7565844 -0.75957614 -1.5094404 -2.7074447 6.917488 -0.24272847 3.776277 -2.7086048 0.8307883 2.5785356 1.8667548 0.80428684 2.8092937 -3.401895 -1.4109881 -0.7705372 -2.552129 -4.7592707 8.914649 6.3219767 8.834358 -2.4150527 -4.4870477 1.2584112 4.579783 0.1383952 -2.6614635 1.8549829 -2.204561 9.600879 -3.0816903 -1.6759197 0.17253695 0.7768434 2.1480415 -1.8525852 3.6360388 -1.0481794 -1.7356385 -4.0344305 0.97290087 0.32930037 -5.7842455 -8.029249 -3.1505673 1.8364456 2.171294 1.9506369 -6.2930627 -1.3143159 4.4864407 -0.5837278 -3.0763483 -5.9540567 -0.74867254 6.14531 -4.323446 3.3098772 -0.152594 3.4151487 7.059271 2.2098668 -0.20719658 -6.3550234 -1.3966576 6.758293 -8.870195 6.640889 2.8925402 2.5632908 4.8399863 7.8348427 -1.8260521 -11.973345 5.7124624 9.69281 3.3668244 -0.30354905 -1.1588514 6.554695 7.284672 -4.7427583 -0.2060354 -0.2470196 5.1347656 7.3590426 -6.616762 -2.7439256 4.278904 -6.3318925 4.3918147 3.6766183 -1.4512203 -12.630795 2.2608442 -0.8705436 -1.2609015 4.2792106 4.438545 4.606727 -7.026832 -4.6516848 2.005594 -5.4035306 -6.037207 1.5127012 -5.358585 8.807653 5.5452294 -4.1088614 -0.042138394 -2.3750372 0.30123806 4.3246145 -0.18534908 1.699576 -2.944197 3.4054306 2.1127229 -3.4063525 -0.81680846 8.452358 -0.057576798 -3.7549593 -1.5619587 6.6497397 -3.539104 -8.761908 4.414395 -0.5020454 1.5614452 8.607747 2.3573496 1.1215689 -3.4384656 -4.8179 -0.38844115 5.085601 -1.751499 0.7221804 1.0954224 1.0165144 -7.2619176 3.0705552 3.7958107 -0.21085873 1.7453382 3.0330894 -1.263046 5.2979217 5.37181 -0.851498 5.6527143 2.0492003 -1.6287726 6.381933 0.22991318 -2.3536348 -0.8172765 0.5521067 0.53663975 3.118263 -4.767125 -5.1334724 -1.3279531 -10.171574 0.005378887 3.0124218 -2.7870104 0.66501623 -2.2356904 0.89379394 3.3343532 2.8436606 -4.3751445 0.44997033 2.114156 1.2722222 -0.5023931 1.2154528 -1.155945 1.4788395 -5.2008176 -4.244475 -1.698138 -3.369799 -3.76392 4.04297 1.1915973 -3.5378258 1.6328702 4.25744 4.139714 3.7887847 -0.8874384 -2.196071 1.6444321 4.0646477 -6.4830484 0.9334113 -6.4837117 -1.7031777 -2.680025 -7.482033 0.8016999 -6.573171 0.5599966 -1.7108634 -0.4387845 2.8892643 2.6074183 -0.6110216 -1.252828 2.1843505 7.998487 6.7260566 -5.922222 0.3029171 3.1564167 -1.1167195 -4.264094 -10.478483 -5.516402 -7.1569653 3.4889894 2.840623 -4.3677864 2.3970892 -1.8446217 4.5715137 -1.2159997 2.3827188 2.1107078 8.411149 -1.8446746 1.9970838 -4.826478 2.2573886 -0.090397336 -0.05607829 6.0645895	Secodine is a methyl ester that is 1H-indole substituted by a 3-methoxy-3-oxoprop-1-en-2-yl group at position 2 and a 2-(5-ethyl-3,4-dihydropyridin-1(2H)-yl)ethyl groups at position 3. It is a transient intermediate in the synthesis of indole alkaloids such as vindoline and vincadifformine. It is an enamine, a methyl ester, a monoterpenoid indole alkaloid, an enoate ester, a tetrahydropyridine, a tertiary amino compound, a secondary amino compound and an olefinic compound. It is a conjugate base of a secodine(1+).
8029	0.054130137 2.435625 -0.07543014 -0.8350919 0.0336734 -2.1326458 -3.0721688 0.88466907 -1.7050256 1.7456238 0.8521867 -0.26360267 -0.48325276 0.6081785 1.3757008 -1.2144473 1.3203831 -0.10657622 -2.2910407 0.96845305 -0.8132682 -1.0080308 -1.072368 -0.72629917 -0.4205858 -0.33832103 -0.66857594 1.4151498 -0.10353086 -1.9303122 -0.74656296 -0.015194144 0.14222558 0.55370575 0.46058038 0.73297995 1.3667754 0.93600464 -0.6257788 -0.57119226 -0.9488199 1.2231175 2.107361 -0.8957318 -0.30240768 -1.8783913 1.5692079 -1.3560508 -0.84604526 0.9858232 2.5378 -0.0036004707 1.8496908 -0.030648004 -0.81540716 0.35167226 -1.5086968 -1.6880751 -1.9776516 0.52301645 1.2120234 -0.93904376 0.121179365 1.6751132 0.42584467 0.75270796 -0.0069776773 -0.24155134 0.35677305 0.5332263 -1.0198307 1.1080475 -0.3653043 0.8256923 -0.5148201 -0.35336304 -0.73745817 2.4300177 0.0741418 1.2570528 1.0265845 -0.7940958 1.3189967 -0.15253131 -1.0549033 -0.38601398 1.2760893 -1.2520959 2.091203 0.076077014 -0.34566182 -2.3930044 0.1807891 0.34164053 0.14439309 0.28740698 -0.60223204 0.81262493 -0.94626594 -0.9132802 -2.1070466 -1.441124 -1.0556464 -1.1359359 1.4097712 1.0930916 0.346406 -2.0990868 1.2801471 -1.0168252 -0.48408598 -1.1247722 -1.5089513 -1.0838723 2.0824003 -1.5691007 0.31286398 -0.08899088 0.15054008 1.635152 0.26403356 -0.38103694 -0.8554715 -0.4352259 2.5732737 -2.3613276 0.5180693 0.7079441 0.7669097 0.6415004 0.9870918 0.24221818 -0.9871634 1.4586141 1.5530256 0.80949664 -0.72963387 -1.948894 -1.1805902 1.365832 -0.4054253 -0.06348787 0.0884879 1.325424 2.9527597 -1.509834 0.49538052 0.18774101 -2.0779457 -0.105797224 2.6053405 -1.6541488 -3.0129862 0.50426453 0.5845344 -0.3084613 0.30094033 -0.33992288 0.62904215 -2.7013779 -0.07857242 -0.18127692 -0.59813046 -0.9060029 0.6116755 0.5335518 3.1193724 0.990438 -1.6463791 -1.5290568 -0.22714102 -0.85133636 1.6527861 -0.15943393 0.818823 -1.7469728 0.7342465 0.5603502 -1.7637665 0.12394741 1.687096 0.18718675 -2.352683 -0.35848972 0.15247916 0.67026407 -1.6468173 0.6183137 -0.6301826 -0.22728468 1.3644103 -1.900542 -0.09019688 0.006196767 -1.0237534 -1.2252159 2.4297783 0.03322534 -0.75479066 0.11608535 -0.41506582 -2.5102832 0.429542 2.0812757 0.19916612 -0.1126166 0.5111315 -0.1525531 1.4665965 1.5182691 -0.05910358 1.5608336 -0.03980905 -1.0873666 1.2675099 0.065455586 -0.6513412 0.58961856 -0.32388872 -0.8956202 0.673397 -2.83938 -1.0175923 -1.3331356 -1.2741497 -0.029718012 2.31704 -0.34440616 0.5347419 -0.6091108 0.5533757 1.9899781 2.080455 0.13504392 -1.1677668 -0.32719308 -1.725017 0.55057573 0.4402197 -1.6374534 0.053685613 -0.86703736 -1.9509758 0.71385336 -0.68180764 -0.8686211 0.50341964 -0.27607113 -1.6113927 0.4495551 0.5657396 1.3948009 0.6141445 -1.3758802 -0.68560153 0.7243873 0.59852755 -1.1277964 -0.7353934 -1.4823512 -1.1075014 0.08644819 -0.60588074 1.5824873 -1.8984109 -1.0590194 -2.5390596 0.3200648 -0.57661927 2.1677728 0.09969732 -1.055448 0.69515514 1.5934379 2.7510026 -1.2568109 0.49860963 1.6220688 -0.010213629 0.11526476 -2.7666934 -1.5745016 -1.2671678 2.0530386 0.6734626 -1.0096644 1.1519966 -0.9618793 2.0545428 0.0007676631 0.15540089 1.3491839 2.0925238 0.3613014 0.65963864 -1.6091712 0.62683684 -0.21833482 -0.7411609 1.9994166	Furan is a monocyclic heteroarene with a structure consisting of a 5-membered ring containing four carbons and one oxygen, with formula C4H4O. It is a toxic, flammable, low-boiling (31℃) colourless liquid. It has a role as a carcinogenic agent, a hepatotoxic agent and a Maillard reaction product. It is a mancude organic heteromonocyclic parent, a member of furans and a monocyclic heteroarene.
12897711	4.9003153 6.0187483 -4.3375087 -1.5759538 -5.127901 -6.692087 -5.2464075 -1.2325176 0.8236384 8.030696 7.5303755 -7.6379313 -0.43916652 11.433201 2.1201177 1.120804 8.728337 -2.0576117 -8.87379 7.268935 -8.261893 -8.207004 -8.61581 -1.1346381 -8.731695 2.0310974 -0.4680843 15.03102 -0.62490654 -6.1061034 0.32498538 2.037471 -0.89898044 6.1339707 9.564434 1.6602142 -1.4078748 3.506038 -4.48043 2.3503792 -5.48733 2.3138871 10.147136 -1.5475044 -1.139502 -3.6440423 4.236323 -3.3269167 -3.0545144 4.6207194 5.7430987 -3.1081715 3.8475785 -0.7685744 2.6058674 6.6524453 1.3300593 5.381285 -1.3755494 0.3513911 5.0003467 -6.799287 -3.5237222 8.442136 -4.2143617 -0.5182376 3.5692751 5.5890393 2.39933 -2.9032526 -3.7096248 2.599975 -4.613104 -1.830161 5.080682 -6.721436 -2.1727338 9.162574 4.47973 5.313491 -2.996467 -2.7465444 -0.9838611 8.081024 2.732114 -8.334346 3.4040058 -3.462521 13.665354 -5.5645604 3.9736822 -2.7511187 -3.6341138 3.1183033 -3.6469102 7.007075 -1.9265053 0.21887349 -4.8884344 -1.5568323 -0.22784321 -10.539219 -8.996451 -0.20890692 5.1914463 2.6514204 -8.112785 -8.127572 -6.947513 7.74232 -8.786054 1.0675954 4.0154786 -0.06929292 5.854206 -4.6709332 -0.7091486 -0.9390014 4.97578 7.1656284 2.2867634 3.1958601 -4.243346 -3.7401063 7.2687774 -9.299062 10.073502 5.4471292 -4.5959826 8.226449 5.150906 2.4457183 -9.550661 0.40331903 7.8056984 3.50998 5.7548842 4.431998 8.743971 6.7907233 -6.0141993 1.3301979 0.13521123 5.9316444 0.040965438 -4.973029 -6.0738487 4.1002026 -2.9584846 -0.18563178 -4.1530085 -3.973027 -6.8834968 2.1510634 4.7272553 -2.544221 6.2057695 3.1266088 4.4151816 -3.178186 -4.956357 2.893488 -7.156967 -4.506308 -11.202358 -4.024031 7.5748982 0.8248385 -4.09565 -2.8558967 -2.0262885 2.7207289 1.8739545 1.9872131 -2.2757528 -4.08572 0.07884869 8.37272 -3.0009305 2.3361077 -1.0380089 6.215831 -8.589077 -0.9494539 6.100293 0.84459525 -3.0258923 1.503267 2.7694824 3.3745768 8.391697 6.551129 7.42198 -7.4866195 1.1086926 1.1805209 7.655202 0.15676335 1.5527073 1.8215879 2.4190948 -0.5023144 6.0655737 6.676648 4.2957897 7.0444937 3.7804897 -1.1154335 1.9894843 5.642321 -0.15856963 -1.1676521 -3.9552107 -4.814216 3.9831786 2.0830667 0.14600384 -5.0346856 -1.3809264 1.6465106 5.204329 -6.0272856 -4.721205 0.93341446 0.20723695 -6.51075 -2.2443757 1.290869 -1.1597266 4.4538507 -0.44532508 -0.25789544 4.72167 -2.3572245 2.9227493 3.2911637 3.304349 0.53691095 0.31969655 -8.1567745 -6.3535905 -1.9285722 -4.646726 3.2516925 -6.2837257 -2.7588387 0.4205089 5.0136786 -2.6081586 -5.154953 4.1944137 1.4482502 -2.3251622 3.0909913 -1.9629829 6.8657503 6.0588746 -2.396977 2.7475822 2.4056656 -6.6200695 1.60832 -5.3521514 0.97188824 -6.9357347 -4.381546 2.0755723 -2.9782574 4.658235 -1.2864354 -1.8505391 -1.1068356 -4.168213 8.216431 7.914488 -2.7067041 -1.6497227 -2.0469313 -2.8079035 -8.633317 -10.373538 -3.9184487 1.3215815 2.381419 1.307339 -7.482114 -10.75289 -0.9499253 8.67322 3.4971113 2.0696397 -2.0547957 10.939161 -0.66843134 -3.8996422 -9.467268 1.4524648 -3.3124146 1.015435 4.692054	3-oxo-23,24-bisnorchol-4-en-22-oic acid is a steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing an additional oxo substituent at position 3. It is a steroid acid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a 3-oxo-23,24-bisnorchol-4-en-22-oate. It derives from a hydride of a pregnane.
78441	-2.784308 2.0948875 -2.728658 -1.1600671 0.94965845 -3.663826 -2.756581 2.386294 -4.0331154 2.288381 3.7606008 -1.9013737 0.16759488 2.1290548 4.2336335 -2.7200284 0.17538509 -1.1130335 -6.162732 3.406411 -4.3727655 -1.1211636 -0.09790597 -2.8760056 0.2224774 -0.5093154 -0.6202328 2.4072406 -0.8263903 -5.344017 -0.7701338 -0.20486721 -0.83295 4.0927687 1.1828749 3.180395 0.07128741 3.2182407 0.34832835 -1.0732898 -1.5827856 1.6193978 2.3465827 -0.9416785 -2.6168787 -0.9399939 4.723305 -3.2589753 -1.2369608 2.6873274 3.8569243 -0.21126007 3.7052574 1.0937113 -1.1900584 0.48207435 -1.2180454 -1.5740064 -3.736868 -0.8856629 0.3350635 1.4468259 1.1420116 1.9305586 -3.868663 2.8142817 -0.08645253 -0.5816717 -1.0501475 0.5086019 -0.4771313 1.2712406 -2.4952357 1.0542996 -1.9410408 -0.7342175 -2.2824514 2.7752154 3.6753633 4.9999566 1.0078237 -1.028871 0.14539754 1.722887 -0.31964943 -1.1950111 0.7244241 -0.8506547 3.8837435 0.08089942 -0.6411391 -2.9574819 -1.9806892 1.5691757 0.4231543 1.0222318 0.98541546 -1.3591803 -2.2650838 0.33647937 -3.342653 -1.697365 -1.9179728 0.38207406 1.2843457 0.658307 -0.59615076 -3.596379 0.34542704 0.6527972 -5.566384 -1.9662347 -2.897938 -3.1729913 2.1188307 -0.9047661 2.1686525 3.2118335 -1.9597888 4.4784417 1.578017 -0.68171066 -2.1684217 -1.4029809 5.056499 -4.4053946 4.080646 2.4465916 0.61803705 1.4722468 5.087979 -0.57009405 -4.651079 3.2054892 1.7544966 0.8316063 -0.14666721 -4.7587633 0.33418703 1.8302699 -2.3978949 0.14761442 -0.23385344 0.745866 6.1837654 -2.4946966 -0.89826345 1.5453528 -3.134137 -0.005143799 5.883084 -5.116631 -4.429897 1.5207994 -0.5669122 -2.0830019 0.7019901 -2.0764496 1.202148 -4.334047 -0.41651812 -0.7647573 -4.9131517 1.1379265 2.1395879 -2.0646043 5.9401464 3.5943391 -2.6159072 -1.054417 1.2000555 -0.84847695 3.8326523 1.3911698 2.7534401 -2.9336367 3.6943355 1.7711921 -4.782075 -1.1343151 4.099303 1.8306153 -2.6934602 0.89102143 1.8515406 1.6076802 -3.8881285 2.9586952 -1.6453087 0.1324575 4.939009 -0.29915616 1.2131767 -0.66116357 -0.8340955 -3.15873 2.8726168 0.38084677 -0.1610338 0.559768 0.90138686 -6.795281 2.335624 1.8269317 0.60332227 1.4333863 0.8397671 -0.16100731 2.6134603 2.8869953 -1.6139879 4.624062 1.4291902 1.4109999 3.9655778 1.2538613 -1.5794156 2.4526892 -1.5611594 -0.93459016 -0.068030305 -4.45265 -4.0160475 -1.0383734 -2.7403684 -0.64276826 3.3517964 -0.063563325 0.51340747 -0.046241842 0.59190756 6.1134763 0.5888895 -0.0771721 -0.7782558 1.1239743 -2.4714148 -0.040599458 -0.26107886 -0.97676134 0.0691062 -1.7807201 -1.2925918 -0.19125107 -3.108586 -0.42867765 3.202631 -1.0751193 -3.8183503 1.132718 0.8313804 2.656506 4.0111523 0.79450965 -3.0063038 0.058132604 2.453837 -2.2696717 0.82064724 -2.843025 0.15717036 -0.11606842 -2.0172668 1.7575058 -2.6499782 -1.5228119 -0.47498584 1.573047 1.1431997 4.603912 0.33248034 -1.769926 1.2166302 5.1863327 5.9650626 -4.5688233 0.7009472 3.0512218 2.3252559 -2.0933375 -5.667467 -4.1469865 -2.447624 5.700423 3.4702854 -1.9635757 4.53429 -0.8721941 3.3533337 0.62284774 3.2202227 -1.469667 3.7622252 -1.6997458 0.32393265 -3.4531758 0.54274166 2.2175295 1.8350114 1.3513646	N,N-dimethyl-N'-phenylsulfamide is a member of the class of sulfamides that is N-phenylsulfuric diamide substituted by two methyl groups at the amino nitrogen atom. It is a metabolite of the agrochemical dichlofluanid. It has a role as a marine xenobiotic metabolite.
803	-1.9169679 3.8710353 -0.7975124 -0.36747658 0.19611855 -5.6748657 -2.6576252 2.3614044 -2.816976 1.6354719 0.9995488 -2.9877095 1.9151392 2.5682929 2.3211145 -1.5982944 2.369336 1.7946395 -5.804536 3.6383283 -3.0174327 -2.8454292 0.009324715 -5.236083 -0.13406679 -0.35854527 0.39707193 4.4571004 -2.384163 -3.6029162 -3.2478538 -1.759872 2.707364 1.5730764 0.28146434 3.7284553 1.4163077 3.3818138 -0.4007603 4.018029 -1.8517921 1.6637237 1.6612604 -1.6649307 -2.8911288 -0.76408243 3.7608345 -0.32624897 -1.4584954 1.9862268 4.2095838 1.0650761 2.667967 2.6260016 -0.22598246 -1.5360045 -1.4311534 -3.9909039 -2.3827467 -0.45360085 -1.4126948 -0.5102434 -0.044056036 0.8919052 -3.141678 2.7578115 -1.5608473 0.38971606 0.042336278 1.4070473 0.6820103 3.9267905 -2.2956274 -0.4740713 -0.99838704 -1.1253119 -3.6458185 1.5879997 2.6505845 5.734065 1.0669676 -2.3305418 0.6740988 1.5327094 -1.0343055 -1.0745611 1.546953 -0.46436974 2.159957 -0.4315293 -0.6803144 -1.2185762 -0.07028958 2.199583 -0.101303354 0.9411138 -0.21257477 -1.141942 -6.0615964 -1.7405703 -1.5198619 -1.9559546 -4.5852175 -3.3518634 2.2482224 -1.0823177 0.9372351 -3.4052916 0.5618588 2.1466405 0.7594497 -4.147935 -4.28411 -1.1043843 3.911637 -3.0565436 5.055885 2.1202087 1.0844997 4.869873 0.80757165 -0.9046722 -4.0822816 -0.699345 3.9524927 -3.8957393 3.6011941 4.1543603 0.94639003 2.5277638 5.9104137 -0.22420637 -6.0750346 2.309096 5.3812175 2.0595806 -1.6341163 -4.396227 3.6860816 4.8172197 -2.5395231 0.13928016 -0.6773715 4.520222 7.731649 -5.41814 -0.9048093 0.8382224 -3.9912496 2.8566582 4.7982006 -1.9108834 -8.883374 0.20089754 -0.23022312 0.1614503 5.199129 0.014986031 2.7512956 -5.0188627 -2.9939375 1.4236798 -1.6874324 -4.083734 2.4196703 -4.3498116 6.546486 2.7851212 -2.3101065 -1.2090989 -2.0360084 0.12809214 4.754535 -0.8984708 2.551007 -2.0214458 3.221514 1.7635694 -2.910492 -2.8383589 7.656421 -1.8452166 -3.485438 -0.59451926 4.160332 -0.6013576 -6.058268 2.3496876 -1.1813537 -0.24945123 6.9880195 0.40532067 1.0753725 -1.837585 -4.286612 0.72797346 3.9275303 0.31200594 -1.1495053 -2.043766 -1.5547744 -6.931903 2.069757 1.5228399 -0.9638665 0.31522956 2.3560398 -0.5290952 5.137737 3.7088623 -0.089552164 5.422922 1.6413018 -0.67138445 5.9743156 -0.05997119 -4.091809 0.3733508 0.92174894 -2.571216 0.7172433 -1.7820107 -4.014172 -0.58950895 -6.8645434 1.0896337 2.1762106 -0.38866585 0.67900306 -1.3787746 1.0680605 4.64653 0.09893159 -1.3587186 -1.1492381 -0.39270246 0.39563894 -0.76041996 -0.3558982 -0.6037839 1.6500684 -2.6192465 -2.7269523 -0.3492756 0.005325716 -4.1963763 0.97601527 0.7327628 -2.8322928 2.1783082 3.0618196 3.6117527 -0.055513516 -0.15723535 -4.0532846 0.2115393 3.4907277 -4.555616 1.2044642 -4.06268 -0.6101506 -3.919761 -3.7951686 0.61512446 -4.692408 -0.39169982 0.61721766 0.4373449 0.54569113 0.3580716 0.3852017 0.55336463 1.5232073 7.143997 6.3161755 -2.6956534 1.5987446 1.6526915 -1.8962014 -1.9759965 -3.8238468 -3.898258 -2.8519502 2.5500693 1.589709 -3.54879 3.3504782 0.48234582 3.4651325 -1.3698962 4.149605 0.5076372 3.8716526 -2.288763 0.9790937 -1.3891336 1.4497327 0.33155894 2.8721535 3.1529872	3-(indol-3-yl)pyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-indol-3-yl group at position 3. It has been found in Lycopersicon esculentum It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a 2-oxo monocarboxylic acid and an indol-3-yl carboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-(indol-3-yl)pyruvate.
91825695	-5.052645 8.458297 2.0770557 0.96016514 1.5620983 -30.707815 3.0060534 0.34605652 16.341722 6.3107305 2.7920485 -8.459786 -13.442951 10.683752 10.138133 -5.5903044 4.976671 -11.396657 -35.361965 16.531218 -11.804604 -20.99581 -13.508475 -7.050273 -11.552977 1.3445406 1.5918988 9.91356 -1.8388476 -7.7685566 0.7576241 -1.8569176 2.7860417 14.4672575 20.935144 2.3703475 -7.9590263 15.698334 1.2652482 -2.1681044 -13.891591 6.9775105 -0.7245024 3.344234 -6.7393956 -0.9310222 1.7518343 5.268007 -2.7654865 29.467894 9.334903 -1.2891071 15.93516 4.6749873 18.648027 3.6601613 -9.273238 13.923589 -6.051788 -4.0806932 8.248991 -9.117372 0.32820722 7.2749104 -12.38736 1.1277286 7.11318 5.53752 1.5714024 -8.761038 3.4337215 2.7338622 -12.628145 5.832197 -0.6329571 -10.496169 -25.69465 18.331734 2.876704 8.130936 -10.469849 -10.714897 -7.3290567 5.886969 5.915975 -4.447727 6.383839 4.4096713 11.80208 -4.115615 -2.4404793 -1.0975007 -3.3062093 6.4698615 -2.5738683 -4.8070807 16.687525 -0.37874383 0.783313 -3.140734 7.4857826 -0.58523136 -20.085304 1.6147597 12.08394 5.2016263 -3.4077618 -2.1824174 2.8343983 6.6573176 -16.530628 7.827457 5.601931 -3.6172464 18.084482 -9.89807 -3.4317815 8.80467 11.314934 14.264895 14.284265 3.8930495 -15.991212 -9.845253 11.272836 -25.196278 25.079662 8.292391 -15.983146 11.524977 1.2389866 3.1112487 -15.38773 23.297886 26.293434 5.194189 10.764602 -6.088296 18.70512 18.325445 -11.575463 -0.862488 2.9768875 3.101785 31.46275 -7.9441705 -12.138322 21.837955 -14.588548 0.98088527 13.409841 1.6394924 -7.6429405 2.1325881 0.13089664 8.376764 23.478165 10.177518 25.224644 -4.8621683 -22.814596 1.9623088 -14.201541 2.9079962 6.850851 -4.2689233 36.122498 9.93666 -16.775686 -2.3067815 14.9999695 16.653603 11.658866 -1.960355 -4.6991944 2.781588 19.74697 18.771332 -3.649582 -2.5621772 -14.270467 8.398716 -14.150238 0.57618797 2.9266136 -1.2838761 3.4004169 -9.249712 5.2581844 -1.0938338 10.392521 9.733346 7.0811543 10.734202 2.2121909 5.107797 5.72988 2.1214702 1.214854 1.734167 -2.8671043 -7.223829 10.81679 19.236591 8.531763 2.3194065 -3.254481 1.0832994 0.12666225 12.6337185 -0.06791833 -4.191799 -11.017121 -4.007174 -4.863181 11.300869 -1.2093594 -2.4710433 3.259015 -8.099119 -5.986919 -1.1340301 -4.691375 12.523224 -4.7153845 -14.9799385 -12.793576 7.006685 7.745537 7.3050117 0.6427641 7.898564 4.0841575 3.0861256 -3.5842562 1.6574318 16.337645 -0.91128045 -21.659966 -9.449074 -4.3349633 -2.5071094 -1.4585309 -1.6163646 8.529132 3.574067 6.903814 -12.515654 -5.0185018 -5.107981 3.5636027 6.5365868 -6.4564266 8.388828 4.366043 10.895975 0.1975825 -19.316446 -7.631248 4.874583 -7.7968497 -7.689493 4.5422516 -1.1778612 2.24319 -7.855865 8.635044 8.311961 11.050793 0.7869167 1.5869887 -2.4304712 1.5791619 5.1438937 22.275959 16.15668 -2.1669548 -10.13996 12.37794 5.9534736 -3.0111105 -5.3946457 1.8337463 5.4850826 16.502071 -14.610299 -3.7167842 -6.545582 19.217056 5.586785 10.449246 -12.116741 24.80893 -4.1374965 3.8865473 -19.061708 -5.1040754 -5.498744 13.400019 5.930339	Alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->3)-beta-D-GlcpNAc6S is a linear amino trisaccharide comprising alpha-L-fucose, 6-O-sulfo-beta-D-galactose and N-acetyl-6-O-sulfo-beta-D-glucosamine residues linked sequentially (1->2) and (1->3). It is an amino trisaccharide, an oligosaccharide sulfate and a glucosamine oligosaccharide.
25209073	-2.3506196 6.7892632 -3.1655214 -3.98277 1.6562505 -8.407063 -9.325825 5.6097236 -4.2506905 2.8699205 4.6737204 -7.40487 1.1705301 7.1751814 2.5731611 -4.620474 3.122724 1.3899692 -9.913396 4.4890094 -4.5773735 -0.14601204 -1.3398789 -7.0172987 1.788289 -2.0472429 -1.1860907 6.2366366 -3.0540464 -6.497111 -2.2606277 -2.1211789 3.1217656 1.9121888 -1.5849979 4.6188874 5.2388787 2.328406 0.23055626 1.2813951 -4.100704 2.619629 3.301026 -4.2500954 -6.1844482 -2.5444 7.5007653 -3.7073286 -1.4838622 1.8334303 8.221867 0.178027 2.5733078 3.8705585 -4.533166 -3.1512563 -3.8137493 -8.469572 -6.763402 -0.30116704 -0.22213832 -0.44350415 -0.16708018 1.4115669 -1.9683816 4.088485 -1.789025 1.276778 -1.7156241 4.4875026 0.840503 2.6134455 -3.3045301 0.8546893 -2.646192 -1.2148184 -3.2662427 5.6846204 5.8663516 9.132773 2.21654 -4.748792 2.394334 2.0362294 -3.3740478 -2.0338986 3.444049 -2.070667 6.975612 -2.6917245 -2.339302 -6.3730993 0.13985552 0.8296493 0.13903907 0.63720584 -1.0616882 -0.88657796 -8.271293 -0.23543045 -3.8523505 -2.6214037 -6.041434 -2.3013244 4.501271 0.52699035 3.1273227 -4.6554885 0.93637824 1.781204 -0.5584117 -4.8493357 -5.2198386 -2.3308501 7.266627 -3.9825687 6.047361 1.8472595 1.5110965 6.0962276 1.2345849 -2.0822577 -6.452131 -1.2982544 7.5922475 -6.6351986 4.8897877 6.535817 2.942268 -0.08618929 8.435155 0.65331143 -8.453751 3.4838486 7.739171 3.4449635 -2.4732406 -5.4723005 1.2510054 6.346629 -0.9668303 -0.89702916 0.30486462 4.551702 12.58028 -6.466629 -1.2455759 3.0191562 -6.7609477 1.4517694 12.311578 -6.5309033 -13.403337 1.4685384 -2.969393 -0.29750222 4.004627 0.006067097 1.3087987 -8.394539 -2.246365 -1.8460602 -6.2479424 -2.6429932 6.670995 -5.4161406 13.182009 3.4206362 -3.878116 -4.538463 -1.5743511 -3.1657286 9.720045 -0.87994194 5.3331513 -4.962386 5.2360573 -0.109535694 -6.929943 -0.39745238 9.931959 -1.3289208 -5.444982 -2.1683414 4.86667 0.023358837 -8.298511 4.182015 -2.0251155 0.4866196 9.0995865 -3.4856644 -1.5123458 -2.862534 -7.40574 -1.3533235 2.6249743 0.020537332 -0.87838507 -0.2015841 -0.5531199 -11.742068 -0.8171927 2.8274815 0.05016739 1.4459156 3.5798936 -3.4504914 7.475331 4.168392 0.014872134 8.5390835 2.6146715 3.1312616 5.589847 1.5653846 -4.1358056 4.085716 -1.0255522 -4.1452193 2.7245333 -10.6223755 -8.018153 -3.2107024 -9.228813 1.3923572 6.6812325 -4.5065866 0.011666268 -4.2286706 1.3919045 9.699052 1.7861698 -1.0711901 -3.3208468 0.1289346 -2.073206 0.21394095 2.2338226 -0.44875726 0.49099326 -6.530155 -6.65442 1.0510479 -1.1095933 -4.97068 4.8373775 0.98380494 -6.410936 3.0043154 4.3470798 7.8037524 4.6081986 -1.7138463 -5.78905 1.4641576 4.3494067 -5.997378 1.395261 -8.249555 -0.616302 -3.4434237 -7.107032 3.238248 -7.046986 -2.188446 -3.1442177 2.2207854 0.5341873 5.566151 3.205233 -2.4208248 2.33367 9.885879 10.622324 -4.9174747 3.7860754 5.853145 -1.9007213 -1.3849256 -7.596639 -8.603834 -5.9171367 6.394456 3.906652 -2.9788857 5.2983537 -0.9312656 4.4882584 -1.474213 2.576731 0.63023466 7.047527 -3.3505366 2.9360366 -4.347099 2.6482434 1.227529 0.5349661 5.9484787	Nygerone B is a member of the class of 4-pyridones that is N-phenylpyridin-4-one which is substituted by a benzyl group at position 2 and an aminocarbonyl group at position 5. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a monocarboxylic acid amide, a member of 4-pyridones and a biaryl.
6438914	0.784444 5.2787147 -1.6428934 -4.400811 -9.176487 -12.955887 -5.1523037 -2.4290173 7.24953 6.1439095 7.40868 -7.627135 -1.4863087 11.89458 3.1511018 -1.0873817 12.862105 -3.5322933 -21.015423 7.2464337 -2.950075 -17.868616 -8.143561 -1.9382037 -10.192758 -1.2618618 1.1080769 16.10808 -0.092431545 -9.08472 3.910493 -5.1236334 -0.6368513 9.533883 15.035615 1.2287207 -3.3307447 7.7373347 -2.165901 0.6183304 -5.8328657 7.281588 5.9819317 -7.665923 -1.0294819 -7.357589 0.15721595 -0.016341701 -0.55734766 10.084529 12.041635 -6.616133 6.8711486 2.4714653 6.4407077 8.286274 -5.1516976 4.9474206 -2.9288456 -2.1272092 5.565389 -8.397235 -4.150782 16.78736 -6.9734507 -1.300266 9.227167 9.840503 4.3013663 -3.8657916 -4.125313 3.3837965 -13.540881 0.49615678 1.3146684 -5.4281387 -12.892987 15.880603 5.0016866 12.891258 -6.807501 -2.828895 -0.14118104 9.835783 3.4608705 -8.051391 2.8833263 -3.898139 14.996297 -4.9936347 0.52237475 0.18633294 -2.5312133 3.4430966 -6.227114 4.623356 6.0245023 4.9496317 -3.7141237 -5.600977 5.5227447 -10.649018 -11.856846 -1.2964491 9.431887 5.310185 -2.2215466 -10.511679 -4.0633307 7.750638 -7.5073166 1.5821267 -1.2133982 -2.5526528 13.064518 -4.988927 -0.8673552 2.0840085 9.032859 8.096432 5.6846795 0.9290436 -6.3487844 -3.9880068 9.674645 -19.20205 16.656473 6.7627606 -5.9613805 9.565728 4.6365833 3.084788 -13.833069 9.727789 18.31577 6.1070423 3.712428 1.9821732 14.238799 12.99283 -4.0482917 -1.436635 -4.3108554 2.398678 10.9667635 -11.090661 -7.3202915 7.087966 -7.822494 -3.9488604 0.19640782 0.24273199 -15.494176 6.1952615 3.4846258 -0.41089833 11.112384 5.6132007 10.280899 -8.259447 -12.831823 3.1923323 -2.8985991 -5.60556 -2.5999486 -1.8038014 22.007198 10.9237995 -15.903 -4.9885263 4.824734 14.3713665 3.5928354 3.4459767 -5.95388 -4.2521906 6.296612 10.835459 -3.1839824 0.9388968 -4.6267786 1.3612455 -14.047288 -1.334215 2.048225 -2.9641676 -8.647969 5.058316 4.5937743 1.2851306 6.774124 6.2113266 4.120415 -1.6201236 5.413809 -0.43682897 11.835859 -0.5433817 2.6372216 5.5538435 -0.96076024 -0.72785276 2.8174896 14.732256 2.6752596 1.3354286 7.845754 -1.3533366 5.854539 6.720039 2.3664627 -2.4572988 -4.199253 -9.242181 -0.2698811 5.355843 -0.89908075 0.91832733 2.9758952 0.9352042 2.0831523 -7.0260253 -5.802963 4.7965007 -5.950679 -7.729535 -3.6640656 3.8155942 2.2422447 3.3020363 7.3820877 6.6741924 1.9280081 -2.1306481 0.018424809 1.7845901 3.6414342 -0.8838905 -9.01237 -9.111631 -5.2635465 -0.20544055 -7.894864 1.3860853 1.0073835 -4.4552636 -1.4327271 0.72940886 -6.1967144 -9.3416815 5.2007933 2.3314552 -5.713585 4.0499077 2.097292 7.0250707 3.3685584 -6.1025877 1.0885154 3.1498528 -7.5720706 -4.924632 -3.1598554 0.6215415 -2.702862 -2.0625157 2.974105 1.0395395 5.177042 -2.1971328 2.5657477 -5.986065 -0.5963899 9.444293 9.491472 2.2318919 0.8634528 4.015053 0.046588358 -0.93905985 -15.107948 -2.3948855 -3.5422862 7.7414637 5.092078 -7.529591 -8.102532 -1.2498342 10.31106 3.8409111 6.5032387 -4.4900055 18.92808 -0.10236606 -4.56351 -18.154161 3.1922774 -5.8390937 4.2050924 10.177455	Bruceanol F is a quassinoid isolated from Brucea antidysenterica and has been shown to exhibit in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an organic heteropentacyclic compound, a pentacyclic triterpenoid, a quassinoid, a triol, an enol and a methyl ester.
5287866	0.57655454 1.3462615 1.435671 -2.0158901 -0.7420233 -3.1512313 -1.376486 0.61107975 -1.5131309 0.7890122 3.69733 -1.9246827 -0.50926423 -1.8388885 -1.5655928 -0.72759897 -2.6002007 0.40476578 -2.0386648 0.70554864 -4.040699 -2.98334 -2.4787662 -2.2617102 -0.6056762 1.935003 0.39828375 0.8411443 0.58597606 -2.048152 -0.9589395 -3.724541 0.28707284 1.7366942 1.4679844 1.0842613 -0.030415671 1.4539286 1.0456778 2.9269953 -2.068823 -3.4474113 -0.06288625 -0.19931325 -0.96881235 1.2929636 0.5755881 -0.4269184 -1.998727 1.2003956 3.3469987 0.071264 1.8050708 1.2150791 1.8085709 0.59201014 0.9641779 -0.5153469 -1.8330723 0.42181432 0.17301646 -0.5434334 1.1690526 1.3374878 -1.0630723 1.4966987 1.3266758 -0.2943579 0.76371956 0.018713146 0.53779215 2.1705022 -1.1224282 -1.1943356 -2.0240266 0.023795508 -0.62406254 -0.3342948 0.08851519 2.3869915 -1.1311029 -1.7448208 -0.06809494 0.54228485 0.8633979 -2.3395033 0.9051494 3.0173028 0.15070829 2.3042517 0.07750435 0.8054511 -0.8969853 0.35166252 -2.8643446 1.8269717 -0.37942886 0.1273581 -1.4407974 -0.29630363 1.7331014 0.15570548 -1.8759242 -1.7486241 -0.8553936 -1.0337791 -0.008002445 -0.7358946 -0.52803534 1.3064079 -0.6178942 -2.5743387 -0.95872796 0.5023162 1.8086971 -0.10326569 0.8796045 0.22062005 1.3356357 0.2916362 2.1215034 -1.4732232 -2.446687 -1.0824347 -0.061688438 -1.7054354 2.4780326 2.9157195 0.5109498 -0.53383815 2.5866203 -0.46359047 -2.3418138 1.8865358 1.0409398 1.0688902 1.1428142 -0.9006884 3.3251429 -1.411064 0.27426812 -0.2512367 1.1637609 2.2477431 2.273562 -2.445999 0.7072747 2.1755788 -0.2983481 0.30293423 -0.41821003 1.4204942 -2.1780035 -1.4263875 1.362366 0.21480879 2.8917289 0.37974113 0.0080522485 0.6881874 -1.935471 1.0613701 -0.5265128 -2.6101112 0.25473353 -3.4834993 2.893591 0.7527005 -2.7437167 1.9177413 -0.40745628 1.4554546 0.5010961 -1.4317784 1.0031406 -1.5396287 2.915367 0.42647108 -0.84319293 -3.7450554 2.7372115 1.2410023 -2.0165987 0.13241924 0.811542 -0.22534668 -2.2604995 0.979743 1.1255336 1.6728004 2.7313914 3.966726 -0.2039365 -0.97796094 -3.0734076 0.64135265 0.5104623 0.38036367 0.42291078 -0.3002264 -2.3584602 -0.3504326 0.7103239 1.2275175 0.22339004 -0.39601174 1.1316879 0.59475946 0.7718533 1.5071812 -1.2293082 0.015614003 0.32516575 -0.39765728 1.4672723 -0.15090543 -2.3368466 -1.2318982 0.52851826 0.84251994 0.9936695 0.98670536 -0.9480586 0.5867522 -2.7271752 -0.6661053 -0.41211164 -1.6641858 -1.6173996 1.5688057 -0.25079167 1.9894562 -1.095604 -0.41955003 2.3299327 -0.3493575 1.9430947 -0.3343113 -0.27524033 1.6154878 1.7211359 0.41988298 -0.75111765 -0.07071547 0.45386314 -2.165116 -0.68548685 1.8919871 -2.792518 0.96886206 1.8385965 1.2366389 0.17690288 1.5070943 -1.0589648 -0.67051876 1.5538106 -2.3553195 1.8366901 -0.3086462 1.3764653 -0.42499843 1.5578054 -0.39218867 0.7237701 0.5203591 1.2386833 -0.106373996 3.3914478 -0.4271934 -0.970672 0.36936593 1.5574329 1.8306458 3.5851755 -1.117672 1.0369033 0.091265485 -2.2389553 -1.1744215 -1.2682446 -1.1465845 -2.1293204 -0.27214193 2.3335023 0.43901694 -0.14822248 0.22689341 0.869347 -0.26079738 4.107904 1.5993305 0.8465632 -2.7980413 0.4189115 -1.0603431 -0.46804452 1.0384545 2.4859138 0.57896996	3-chloro-D-alanine zwitterion is zwitterionic form of 3-chloro-D-alanine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is an amino acid zwitterion and an organochlorine compound. It is a tautomer of a 3-chloro-D-alanine.
77016	-1.3492992 5.1607556 -3.6391776 -2.2760239 -0.9654387 -6.589159 -5.738131 4.8450646 -1.3172562 1.0097351 4.200883 -5.9749713 -0.7480467 9.49158 4.2492137 -2.6400747 5.030478 -0.22867331 -9.449696 4.568899 -4.425208 -3.3161438 -0.12946332 -5.646279 1.3630732 -1.9918464 -1.2879668 6.5700994 -2.6469128 -4.5542903 -2.065448 -0.8924664 4.0076485 3.3109539 0.7100819 6.4500628 2.2289276 2.6367075 0.43359697 0.46750715 -1.691842 3.2008035 1.6955677 -6.0474143 -1.4597263 -1.4332551 7.2852707 -2.8557332 0.09749927 3.9238284 6.7062597 0.2714576 2.4532669 5.212748 -2.090617 -1.0541399 -3.0584857 -6.1964617 -3.8102305 -0.39234754 -0.048780836 -1.12019 -1.200571 1.7530885 -2.3623922 3.7786844 -0.68348384 2.8836565 -1.2451804 2.813613 1.4438785 0.63165855 -2.726899 -0.43984592 -1.9804412 -2.5279922 -4.1054916 8.056761 6.586782 7.844854 1.0891144 -4.7234178 2.5089862 1.1050322 -1.4742604 -1.2054598 0.39779082 -2.5122209 6.8506103 -2.6663165 -1.8987466 -6.967683 0.19474217 0.76226044 0.61587346 0.88849205 0.8462218 -0.7241344 -6.310126 0.17892474 -3.4406455 -5.199335 -5.3861523 -2.8845062 4.3233423 1.0383736 1.1408944 -3.9147203 2.6571975 -1.1341169 -2.547459 -2.369784 -4.8290563 -2.1236956 5.9503927 -4.2458386 2.8685875 0.9594355 2.547678 7.2460456 2.478071 -0.29718027 -5.3559866 -2.5947604 7.8111296 -6.0043564 4.650076 4.1661224 -1.5974791 1.0314106 5.8568153 1.8930521 -7.93395 2.645366 8.145925 3.7828488 -3.186109 -5.6898975 1.6258925 7.9758534 -2.0068629 -1.6469243 -2.9265141 5.5732627 10.803492 -6.107824 -1.1371226 1.8586867 -5.5114284 0.38467562 8.663261 -5.68411 -12.952092 2.6147444 -1.8450208 0.069385 4.4210134 0.02651453 1.1959476 -8.708714 -1.9444318 -0.2916781 -3.3817976 -3.5412297 6.883501 -2.9753995 9.934146 4.5244665 -3.1694965 -3.4792235 0.074443705 0.34041965 7.0228553 -1.40674 2.2167013 -2.397393 5.2480326 0.34548828 -4.7079926 0.19269666 7.023676 -1.7588807 -6.3137126 -1.521634 2.3904066 0.62820065 -7.467488 3.8996427 -0.5165861 -0.5803571 7.0599146 -2.0473084 -0.08265155 -1.4687506 -5.992897 -2.882802 3.307571 -0.47851872 -2.2515895 -1.8726876 -1.3999176 -8.6431 0.710366 3.823046 -0.8819055 1.5033786 1.7488925 -3.044295 6.845576 2.7665982 -1.9736726 7.6071606 1.6525344 1.6838534 5.671846 0.70620394 -2.7243896 3.426762 -0.45941216 -4.2395225 0.41075256 -6.9528065 -7.1014333 -2.7321992 -6.976229 -0.14967468 7.837867 -2.1721315 2.320671 -4.655592 2.9417105 9.762703 2.8202853 -1.8476596 -3.3576324 -1.2905662 -2.347283 -0.093881875 0.011987327 -1.4851835 0.38787335 -6.026256 -5.3372583 0.9769589 -0.5875657 -3.4872885 5.0680943 0.21184659 -5.8523893 1.6933383 2.3339896 5.123794 4.599287 -1.9955151 -4.5270658 0.014163904 5.4500155 -5.053141 2.2700887 -7.845202 -1.3899513 -3.4267712 -5.8566966 4.4297495 -7.3703794 -0.934959 -1.2286291 0.23101175 0.15776663 4.64052 4.4052505 -1.7511487 1.9654015 9.686772 9.773081 -3.4136863 3.2941453 5.259908 0.09056701 -1.5695715 -8.442447 -6.64286 -4.431623 6.899213 3.096233 -3.8232884 4.1790795 -0.040574424 5.425691 0.4286962 2.3031557 0.57804537 6.92831 -3.512479 2.2150366 -4.876618 2.0430279 0.30503106 0.5445456 4.839519	3-methylflavone-8-carboxylic acid is a member of the class of flavones that is flavone substituted at position 3 by a methyl group and at position 8 by a carboxylic acid group. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a member of flavones and an oxo monocarboxylic acid.
80283	0.061692767 1.2467374 -0.9618702 -1.388305 -0.5313801 -2.303113 -0.6087171 0.97376513 -1.6250246 0.22439104 1.5977246 -3.5551336 0.31496584 -0.2827807 -1.2864177 -1.0329788 -0.78699625 -0.6500933 -3.5009942 1.5752772 -2.0464716 -2.1283462 -0.3399911 -2.0051048 -0.74597836 0.50515497 -0.1392739 0.54809844 -1.2688648 -2.2855675 0.37520677 -1.2503278 0.31233972 2.0709393 1.5766646 1.3670789 -1.0864965 1.719517 0.86743766 2.2591076 -1.1588225 0.18166663 -0.7303151 -0.636965 -2.4451606 0.37026238 -0.5255887 0.732956 -0.7199729 1.9180732 1.3479043 0.6368009 -0.34666604 1.3770822 0.62594795 0.31224555 0.4514645 -0.013476253 -0.5210146 -1.3185638 -0.764773 -2.3502724 2.1032133 3.4263902 -1.4763898 1.4886979 1.4388903 1.101841 -0.54882705 0.95994055 0.32146853 1.2672945 -2.0962682 -0.60162646 -0.94143045 -0.3051973 -0.73578393 0.9041664 -0.001686275 1.6931539 -1.8293614 -0.5790676 -0.35455137 2.0490115 1.418578 -1.5331702 -0.3029489 0.8307209 1.8709414 -0.026791915 -0.15661624 0.23352751 -0.572292 1.0663629 -0.21251416 1.3334227 0.3844657 0.0052459985 -0.99351716 0.11389076 1.1633388 0.23402572 -1.0593406 -0.8688662 -0.65928423 -0.5767065 -0.17794496 0.66552 -1.0083287 0.35287 -0.5681287 -1.3884814 -2.0485928 -0.47816044 0.09393287 -0.16326022 1.1927102 1.8582783 1.3731974 1.7984991 0.3868342 0.18657741 -2.1661644 -0.2741732 0.65770614 -1.1162597 2.3563454 2.388476 -0.2580033 -0.4012884 2.9483101 0.40823314 -1.8127046 1.6882857 2.2984514 -0.029674992 -0.24719404 0.4639383 3.764181 -0.13623022 -0.59365183 0.22674495 -0.47559366 1.1221204 3.1529 -3.0280707 -1.5435822 1.749969 -0.94856924 0.9748447 0.26901168 -0.4555964 -2.5932631 0.78965086 0.13632473 0.67571986 2.4589126 1.631826 1.6188799 -0.8078224 -2.007998 0.052044638 -0.7918202 -1.6858928 0.44807392 -1.8824607 3.7361987 1.7214882 -1.13022 -0.0536796 -0.21525349 1.9699947 0.79468554 0.3765273 -0.79439425 -0.21162874 4.2173905 2.146105 -2.2173877 -3.4279292 1.2592648 -0.8925789 -2.6464272 0.059222188 2.4887402 1.1877174 -1.303778 -0.49334484 1.4721632 1.0678128 1.7121567 2.1756651 1.0884686 -1.4252945 -0.15702736 0.48254 0.95119035 0.821754 0.4651238 -0.8251538 -1.594667 -0.6110929 0.5360958 0.9202881 -0.13397664 -0.23626208 1.3429003 -0.056725916 1.3976158 1.2235155 0.42984247 0.2972011 0.36399102 0.032794952 1.4497899 0.7325182 -1.4369006 -0.67110604 1.4587138 -0.122033924 -1.1296275 0.773299 -1.6854414 1.7863334 -3.8724105 0.4190666 -2.0630825 0.5443206 -2.011347 1.4462425 0.2048611 1.8590293 -1.3566195 -1.3613296 0.94593555 0.7803633 1.4591197 -0.3559074 -0.553438 -0.89579785 -0.16562788 0.3818829 0.74620175 0.35709208 0.09619719 -1.2946438 -0.30552638 -0.82843196 -1.5849432 0.115468234 1.7589194 0.8952124 -1.0882292 0.72758615 -0.6927175 0.16100322 1.6013172 -1.4272414 0.30758935 0.14712697 0.04383244 -1.4981141 -0.48063678 -0.52852273 1.2082794 0.3101978 2.0467205 0.28791296 2.0327842 -0.6002555 -0.5407003 -0.6271423 0.9708171 0.8145238 1.4988523 -0.24320455 -0.42183596 -0.10625577 0.23852637 -0.98013693 -2.0410557 -0.44404322 0.5119447 1.1359468 2.352891 -0.62615746 0.8783967 0.14714114 1.2901433 -0.11408803 3.4379096 -0.8746172 1.6823952 -1.6137494 -0.7072402 -2.4253488 0.038158223 0.29231524 0.7925367 1.4245762	L-alpha-aminobutyric acid is an optically active form of alpha-aminobutyric acid having L-configuration. It has a role as a human metabolite. It is an alpha-aminobutyric acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-2-aminobutyrate. It is an enantiomer of a D-alpha-aminobutyric acid. It is a tautomer of a L-alpha-aminobutyrate zwitterion.
92136208	-24.114868 59.923756 30.424847 -11.49934 -3.130907 -156.8552 17.92274 -1.722359 89.47477 36.044533 4.631257 -38.192554 -71.322014 39.676807 37.912373 -21.142962 42.899227 -68.68413 -185.30899 92.70332 -47.877888 -127.24799 -92.74662 -43.167362 -66.86643 18.763563 29.398838 54.298115 10.484954 -54.18299 22.465649 -25.353664 19.905642 73.14922 129.20587 6.8921747 -41.73176 86.13777 16.35949 3.3813725 -85.355034 40.678295 -8.127665 5.231187 -28.527042 -1.2716064 -8.708997 59.867184 -17.917307 164.13208 64.89057 -24.529947 80.68396 22.706633 119.98417 3.0375338 -24.967371 86.50814 -30.319271 -21.393581 42.840805 -60.575287 13.6630335 53.75902 -54.736984 -0.119722456 46.05868 28.427038 -0.9217166 -55.77037 6.1353354 37.719646 -92.38193 31.152884 -2.9628391 -48.964287 -136.8357 87.056656 -0.7808093 24.463545 -84.01601 -60.87047 -43.407837 27.428492 51.021988 -28.091627 69.37517 25.362885 72.25118 -22.821163 -10.31836 -0.8876576 -2.3799114 37.80486 -18.300148 -26.88655 70.74919 17.91545 -6.362629 -31.19084 82.16556 -8.606868 -112.41191 -12.222584 66.04173 26.847303 -20.398914 8.613106 11.806602 50.634586 -59.87231 43.422703 20.970366 -12.310956 118.0653 -74.58297 -36.27494 47.46496 82.51475 65.93948 68.474014 29.909721 -91.07418 -29.369373 62.06559 -152.8376 131.37363 73.66553 -95.05346 67.146095 2.6851363 41.675457 -112.95893 136.7994 170.20349 29.395315 33.816822 -26.488834 139.5329 108.25412 -63.022038 -6.199443 24.565392 42.909378 175.45023 -78.206345 -58.787453 133.3317 -95.83967 15.344171 58.659065 38.739536 -83.32625 34.74356 9.598894 44.01081 148.45383 86.628 160.12045 -35.390633 -151.00584 0.20761469 -76.4155 -5.805364 44.461956 -24.295391 219.5763 61.70048 -95.77549 3.0507283 61.893066 88.07174 71.636375 -20.041784 -29.187119 2.8284953 121.75019 114.10607 -30.70081 -23.522688 -81.01856 14.20048 -81.90171 11.710215 13.188005 -21.232893 16.384974 -57.55368 34.495647 -3.071508 58.638447 45.138046 24.850822 47.015423 10.141357 58.261665 23.889132 10.006382 20.76042 18.454117 0.77337873 -10.249592 45.203613 108.26151 43.583588 -10.068671 -10.005611 1.4426174 -2.465745 62.702873 22.009068 -23.126076 -57.124413 -28.943634 -33.96497 68.48629 -24.618275 -5.013624 44.793922 -40.513187 -13.987399 3.8505828 -13.415629 80.44365 -44.643803 -70.28192 -76.98844 37.392082 25.854063 50.498207 -0.6727439 22.833887 15.6773205 4.2786846 -9.301567 10.6525955 81.288445 -5.1744447 -116.68181 -57.160675 -16.325394 -4.1050167 -1.1673677 -25.544207 67.28529 13.218991 9.832514 -55.209984 -27.040741 -12.6770525 34.5803 27.96927 -47.08302 46.58014 44.289505 61.64123 5.25737 -112.95043 -47.08868 28.06353 -51.700966 -56.739006 19.931166 -13.252273 17.870535 -32.659485 55.583263 48.497498 86.84733 -27.656288 11.277436 7.0775676 8.445982 11.421376 122.84169 110.06518 -19.227036 -54.959827 57.155716 52.718395 -2.4027886 -14.8537855 22.111109 6.7567 80.92929 -71.7669 -47.07407 -24.728855 96.97352 22.347658 53.79118 -58.15626 144.21442 -19.566246 32.244144 -129.98502 -26.045113 -30.875605 71.597435 36.5166	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a nonadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear octasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
86289759	-0.032934755 6.509339 -1.1633782 -2.418399 0.61528987 -10.359775 -4.2078896 3.4491122 1.3548387 2.513876 2.023398 -3.535004 -0.88431966 6.0685477 3.3582065 -1.1612434 5.2343245 0.70378876 -14.586053 7.2129025 -5.086708 -7.6539254 -2.9139345 -7.225057 -4.4450307 -0.25986353 -0.16761495 8.835599 -2.7169013 -5.994874 -1.733892 -2.4234228 2.2370653 5.319198 7.4652414 3.8743026 -0.14327459 9.421122 -1.4210981 2.5259538 -5.4416213 2.863815 1.6231824 -2.4453495 -4.322961 -3.0640152 3.0282025 0.80995446 -0.068559214 8.468471 6.7772274 -1.5651945 5.548054 2.5034862 3.9930918 -2.8750138 -3.1203208 -1.3784912 -3.6731915 -0.2816279 -0.65190506 -3.068662 -0.1403746 7.020295 -3.293392 1.7087963 -0.14599787 1.2667255 2.197468 -2.0090625 -0.40601194 4.867615 -6.1815467 3.2507308 -1.1781863 -2.2286487 -10.2961645 7.8093414 3.189248 8.402619 -4.5673037 -4.453306 0.9604834 3.8354487 -0.25471163 -3.2968953 2.9590158 -0.5442579 8.465991 -3.7980337 -1.790613 -0.24525069 0.573441 2.5660377 -0.8492407 -0.84849536 2.3229487 -1.9392327 -3.402759 -2.369203 1.0321254 -2.1866937 -7.6257095 -3.9371006 4.397315 2.9217591 -0.061255872 -7.05227 -0.06405636 6.1240172 -3.2892172 -2.0481477 -3.1796768 -0.5450256 8.822181 -5.3443336 2.6961246 3.8225594 4.847723 7.0364733 5.163614 0.32560387 -8.810719 -2.4798644 7.252971 -13.761954 10.294863 6.284303 -3.1096807 4.995589 7.0707026 -1.4032472 -10.885263 8.044294 11.626058 3.7432754 0.63425124 -4.295835 7.7939587 10.251752 -5.0622706 -0.056042254 -1.0183364 4.894518 14.183026 -8.526802 -4.432988 8.526038 -9.339094 3.9039464 7.774574 0.5884998 -11.832477 1.5389858 -1.8113325 2.5027876 10.185039 4.961709 10.33833 -7.352153 -10.466426 1.1298819 -5.7279797 -3.6935596 4.1202006 -4.469035 14.853269 7.553354 -7.8137536 -0.44100982 2.6485298 4.4461107 4.781648 -0.52330333 0.96885633 -2.3160465 8.618362 6.057684 -5.396766 -4.0768857 4.6124005 -1.0919088 -7.532655 0.21558899 5.58263 -0.8734304 -6.0611243 0.0717231 0.47176683 1.782629 9.201386 3.947568 0.44985363 -0.7917347 -3.2283695 1.7768017 4.9416113 1.7843122 0.7176788 0.5122639 -2.4718058 -6.2828083 4.727344 7.327922 1.7453148 -0.19063781 1.5358169 -0.23132345 3.6832428 6.0394397 -0.46665722 2.951108 -1.5089788 -4.7608213 4.116532 3.1112123 -3.8506327 -0.29451922 1.7159772 -3.7914524 -0.11838109 -2.2416008 -5.3924637 2.1372628 -10.375913 -2.2120583 -2.3401108 0.85770524 2.2339492 -0.023595743 2.174714 5.16655 0.90007603 -1.7608151 -2.4404645 1.3775551 6.4230247 0.26730353 -4.6372495 -2.5076094 0.18665719 -3.6509411 -2.489087 0.11239645 2.7155664 -3.242459 2.6959429 -1.1218376 -3.9039116 1.0950854 5.569154 3.940615 -1.0074058 0.25643086 -2.0762975 2.6238308 4.497427 -10.388217 -0.836202 -3.020367 -2.8651733 -3.8754892 -4.390662 -1.1241443 -2.8138244 -2.3684146 1.1614432 -0.5925287 4.5777307 -0.13316095 0.27052048 -1.1259867 3.336219 6.252884 10.532005 1.793596 0.95977974 -1.8991258 0.4559042 -1.1836061 -5.115736 -6.7192225 -2.3749576 3.28098 4.2717037 -6.461656 0.9197495 -2.9987512 7.468899 -0.46114 4.5077596 -1.5493362 11.433957 -2.4087732 2.5548637 -8.018321 1.1968318 -1.6434275 4.0081277 5.9651675	Icos#9 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 5-hydroxypentanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and an omega-hydroxy fatty acid ascaroside. It derives from a 5-hydroxypentanoic acid and an oscr#9.
72051	-1.7063122 6.7353306 -3.9022617 -2.282791 2.1201656 -6.9401317 -11.758663 1.6606214 -2.3100207 0.45761913 6.653634 -5.8429074 -0.32123655 9.55756 3.5845168 1.3134238 3.3376238 1.7165027 -9.926302 5.9813137 -7.4577646 -0.11899487 -1.4105178 -5.451707 0.65924084 1.909405 -3.7713718 9.085537 -0.037300214 -4.2806773 -0.49121943 -2.49147 6.36409 4.618786 0.3434109 3.137239 4.7488956 1.7075747 0.560122 -2.613079 -5.27928 -0.7369311 4.19754 -4.9438124 -1.2309581 -4.9518743 7.7364073 -7.456004 -0.77129114 1.7970587 5.3143373 -0.50236815 6.48252 2.3700588 -0.46469337 3.3868797 -5.3593974 -3.5839589 -5.915731 -0.41477668 -1.2373595 0.06441021 -0.64773774 3.1942027 -0.6887887 0.5882561 -0.8251597 2.1682289 -1.7706116 2.8486502 0.5865692 5.2198887 0.60979825 -1.9652685 -1.053226 -1.4423299 -3.370715 7.078801 9.215378 7.5181646 3.5126016 -2.587702 1.6430298 0.7658706 -1.6914061 -2.8154712 1.802385 -1.94486 11.129634 -3.808104 -0.9210138 -7.837071 -1.2525358 1.182897 -0.6321957 3.1766756 -4.5238724 2.379973 -7.1994314 -0.55488163 -0.7711984 -5.3964195 -6.7048316 -2.180592 4.4567895 0.57709855 -0.7308738 -4.234691 0.13262348 4.114538 -2.0796318 -6.393836 -1.5216925 -4.1453776 7.1341424 -4.9074035 3.7653863 2.2883542 2.2309482 5.4142375 3.1321378 -3.2814832 -5.3200216 -0.7281619 8.598094 -6.2332177 6.817827 4.4750304 1.0256101 3.1390512 3.0376322 0.6932382 -9.749607 3.0432231 9.89677 5.883415 0.047812983 -2.9599109 2.5869184 6.070176 -0.85119313 0.27784196 2.3109078 2.4200842 6.6612945 -7.8903317 -3.5950234 3.445744 -7.6791964 1.836451 7.8842177 -5.2014585 -10.981511 0.55417264 -0.60497504 -0.43425894 6.2996674 -1.3703252 -0.94154906 -7.612352 -0.06431849 -1.4320972 -7.90666 -3.5136623 1.2301021 -5.87079 12.366914 3.5491068 -2.376067 -2.9222806 -3.9065218 -4.032913 7.919019 -2.9582283 4.089406 -5.542502 0.25102514 -2.479959 -4.1319757 2.740824 6.122499 1.483963 -4.7891498 -3.3207152 7.523093 -0.9001809 -7.246237 2.8314474 -3.857617 -0.5062692 10.9817705 -2.0591621 0.015927102 -2.4169528 -5.9940495 -2.7278728 2.8576272 -4.1356707 -1.5381593 -1.8853304 7.207864 -9.539463 4.13004 1.7038745 1.3941414 3.14663 -0.36544666 -3.0564895 5.710839 2.410263 -2.1980271 7.796042 3.4228568 3.3042362 5.4801354 2.0300593 -1.5903785 0.9807604 -4.084961 -1.8016068 6.7956 -13.672837 -6.533283 -4.0665107 -4.804702 -1.5242238 5.040312 -7.3131924 2.683592 -5.2627993 4.1126995 8.031269 5.0087147 -0.27518314 -2.3968558 1.5359689 -0.63390297 2.3857803 -0.52775425 0.83162415 -0.91350174 -9.764392 -6.1497397 3.014169 -3.2819617 -2.150693 6.9759426 0.9831515 -5.931664 -1.3311701 2.6179776 8.097171 6.4207535 -2.146693 -4.5298505 -0.11066659 4.9532576 -4.311524 -0.13551861 -6.125925 -2.6479938 0.83912504 -4.6412845 4.71892 -10.407013 -4.2813473 -3.551758 0.45378742 0.92551064 5.8556824 1.9062904 -3.4268765 1.5296725 10.258088 12.20891 -7.3622947 3.995918 4.7859836 -5.1850376 -1.9635388 -8.894173 -8.675914 -5.330329 6.6902914 2.9076176 -3.2544127 2.3742394 -3.6454291 3.1940393 -1.0163025 0.9005595 3.2116609 5.4644923 -4.462145 3.8271513 -3.0020928 1.9580635 0.7591706 -0.24460779 3.3210216	1-(2,4-dichloro-10,11-dihydrodibenzo[a,d][7]annulen-5-yl)imidazole is a member of the class of dibenzannulenes that is 10,11-dihydrodibenzo[a,d][7]annulene carrying two chloro substituents at positions 2 and 4 as well as an imidazol-1-yl substituent at position 5. It is a member of imidazoles, an organochlorine compound and a dibenzannulene. It derives from a hydride of a dibenzo[a,d][7]annulene.
71306354	-2.4086187 28.693296 4.204753 -55.1384 -0.244808 -55.554375 -12.001549 22.21553 -27.865162 8.199778 27.740993 -44.415813 1.6696383 -21.396412 -9.356475 -27.680218 -3.4931931 -4.695412 -43.686527 24.743124 -48.717537 -30.21763 -22.60339 -46.47461 -22.105564 16.971703 32.539413 27.354618 -23.420567 -41.48092 6.0128407 -23.340452 -1.2954433 41.12258 20.775858 28.870073 -6.091903 29.19639 0.6346524 54.695347 -17.218666 -7.3050876 -12.783802 -4.6063566 -58.49452 -6.215374 3.5203626 16.342205 -16.368723 42.055286 36.416046 18.735027 6.0485363 29.0108 31.063007 -9.184717 33.771343 10.142704 -6.9501796 -18.350594 -1.1345197 -24.127596 43.767727 23.920553 -31.395796 23.564945 30.12409 17.470707 0.061701074 6.60853 0.7512472 37.101116 -48.35619 0.5093376 -23.597044 -1.0283937 -31.805376 -2.706501 11.608373 43.947166 -50.717644 -28.918299 -21.314718 43.13485 32.71941 -24.342096 6.702951 27.042116 44.61763 -1.8098274 -6.6710963 1.6887467 -9.725024 29.637909 -6.5253773 11.514688 2.8564966 -3.8654869 -25.725485 18.25232 14.973466 11.507137 -29.244608 -25.237858 5.3694177 -21.879297 -20.656603 -2.102406 -5.2282095 47.245815 -40.018852 -29.596083 -39.442883 11.63468 18.919569 -20.140692 12.305138 35.694004 14.777639 40.245964 23.92357 -4.6526823 -31.178003 -1.5582795 32.072926 -51.751003 65.3459 62.525585 -2.2386389 23.499928 66.94579 3.890142 -42.526268 47.134777 41.366848 -15.879053 -16.097195 -8.538097 76.14836 3.3507938 -11.572253 -23.977924 14.592113 41.38718 52.88757 -66.70969 -12.147867 34.503654 -46.049717 -1.9100189 17.289259 -3.093773 -29.444817 18.863441 -8.634671 -6.74046 43.85528 24.588547 48.79772 -27.19654 -57.84178 -1.1465346 -29.533424 -41.43895 19.141935 -41.16947 67.95063 24.162498 -30.709974 4.779296 -18.833979 32.228672 16.137362 7.1710696 -3.5801995 -25.422043 66.25055 61.957138 -68.79296 -77.12293 40.098015 -8.993372 -26.061872 26.277918 40.34355 18.685558 -15.781188 12.083797 22.189774 39.152626 50.8871 40.038998 10.106762 -29.597683 -18.334475 3.8146334 22.380112 22.017374 13.156707 -8.774619 -21.932926 -28.133415 15.497164 34.0749 -7.543176 -14.3074045 32.852165 24.561989 26.365894 29.400196 11.658299 5.174634 9.87326 -9.136199 18.688124 27.472107 -46.623837 -2.6901455 18.80196 3.5891764 9.21096 13.002941 -29.314585 14.954925 -57.006184 4.924431 -12.429291 14.51187 -40.167454 29.887648 -3.8092983 12.217606 -49.966034 -20.713436 21.89311 19.62003 30.16831 0.57089686 -6.8408265 9.048538 23.209354 4.647565 -5.890655 -8.176946 16.928036 -22.485651 -0.80973303 -6.6919594 -30.66248 19.435015 52.202198 19.7861 -0.08296732 24.068151 -21.916922 2.3909626 46.303772 -22.818747 13.635324 -11.12539 9.675391 -37.88529 -14.32355 3.8704755 8.105872 6.2349873 17.094902 26.667118 43.71219 -22.48216 -13.53289 0.8482506 16.317062 26.516481 48.60623 -13.052049 -8.255081 2.8320057 -16.898943 -6.7424693 -31.7192 2.5350828 -4.578461 18.751818 45.12312 -2.6065774 3.412849 8.992149 23.3965 -16.372025 62.941185 -9.751601 36.262016 -24.766857 -12.221807 -48.631973 6.096447 1.3955537 27.739101 21.168327	Elf18 is a polypeptide consisting of the first 18 amino acids at the N-terminus of the Bacterial Elongation Factor Tu protein that is capable of eliciting an innate immunity response in plants.
442692	-2.326682 9.704664 -2.6135464 -8.875088 -1.16254 -24.741554 -5.7636805 7.223581 7.361223 4.724986 16.361729 -14.412656 2.1929102 18.893383 18.292864 2.42221 17.466932 0.28560466 -32.744225 13.194083 -7.363659 -20.678558 0.91411436 -13.345857 1.0238439 -3.984496 2.479569 22.43791 -6.741952 -7.3256545 -0.9361259 -6.5348845 8.523201 13.9485855 7.0682235 6.1739917 -0.028112322 10.586194 4.386986 -2.0048957 -8.682047 6.5912986 -3.4574056 -16.44639 3.7142746 -5.6176367 13.654697 -2.8862524 4.540904 26.704145 15.754443 -1.6931783 9.363401 9.081348 5.2415123 5.3762493 -20.510687 -2.8379898 -6.0651217 -2.5271707 -3.3707488 -11.685492 -2.620232 6.5862775 -5.411253 -3.6494536 7.423471 3.5678873 -0.37190023 10.727041 8.670559 -0.9461055 -6.260545 6.3835297 -7.56953 -13.723093 -24.990025 21.91048 15.618023 18.26829 -2.4372869 -13.298929 -4.241745 0.66922146 2.9936683 -6.7288656 -1.960189 -2.8519118 23.644545 -6.588515 -3.2579472 -10.484344 -2.1506417 5.985148 4.1551256 0.5837457 9.98712 0.40878314 -13.013939 -4.3441277 6.1578817 -16.01668 -22.548265 -5.7804227 12.159423 2.0854864 -4.9962244 -12.825705 3.491901 -3.5001245 -8.899648 -2.2174354 -2.1210725 2.4415066 19.79271 -9.420141 0.72209543 -1.3892373 7.2884264 16.258615 10.418421 -0.512003 -15.378682 -9.36979 17.78989 -18.301167 17.962858 12.025219 -12.538975 8.066208 3.790058 3.8135986 -23.028925 5.707442 26.564644 16.13537 -5.5607266 -10.181988 15.96538 21.068804 -11.19288 -5.0260143 -4.8929787 7.9674864 26.382162 -19.706762 -7.037743 7.3769016 -18.142935 4.500766 19.902931 -1.9221863 -31.726795 7.441394 -6.01238 12.16818 22.255861 8.48844 7.3447413 -14.088367 -15.544644 1.3938525 -3.2366374 -6.831506 15.761274 -10.730153 36.357395 13.42966 -14.223555 -11.069071 2.3316061 9.928672 14.874494 -1.8858993 0.4292146 -0.8922606 12.349836 10.977865 -9.106104 5.169042 5.4384575 -6.72532 -25.920603 -6.2809086 8.036677 -8.167127 -12.2789955 4.534208 0.26815674 7.4662743 13.599156 3.3246455 4.6557293 4.8249393 -15.26775 1.6901418 14.0643635 -4.7938976 -2.660057 -3.0031805 -1.2567023 -18.161776 9.712923 14.247234 -2.1661549 -2.812355 2.2009778 0.123410076 11.012534 10.786597 -2.4446003 8.77662 -3.748001 -7.850481 4.238848 2.6260574 -5.698046 6.346542 6.3329935 -8.596219 5.327056 -9.620807 -11.914996 4.785246 -14.296085 -6.595256 5.2691197 0.10906445 6.07866 -7.600678 13.130004 17.552263 2.4700131 -3.022968 -9.597687 5.245404 1.0249547 1.1611123 -6.4091144 -9.194332 0.74335444 -7.335343 -8.305317 0.6580165 6.7240977 -4.96731 3.8288953 -2.5171638 -3.3428073 4.5974226 6.977577 15.153702 0.6215028 2.820989 -6.5520496 2.0499034 0.070150234 -18.274977 2.749188 -5.227689 -1.5369903 -14.261144 -8.083887 1.6362822 -13.195588 -1.7831306 1.5126569 6.1197205 7.4380493 5.8804054 8.553959 -5.9287143 1.3584728 24.696236 20.111986 -3.152656 6.137998 5.273922 6.0450506 1.7238986 -18.80877 -12.884001 -8.718414 9.961357 16.4192 -16.642975 6.449252 -5.140049 14.724899 2.3730783 5.6130342 -0.013247699 18.91256 -1.7829566 4.312049 -16.019766 7.602101 -10.921135 10.81624 8.979088	1,2,3,4-tetrakis-O-galloyl-alpha-D-glucose is a gallate ester that is the tetraester obtained by the formal condensation of hydroxy groups at positions 1, 2, 3 and 4 of alpha-D-glucose with the carboxy group of four molecules of gallic acid respectively. It has a role as a plant metabolite. It is a galloyl alpha-D-glucose and a gallate ester.
3485	-0.59832233 1.7942716 -0.48684314 -0.3847952 -1.1513519 -1.5920951 -0.54544896 2.2360427 -2.2560651 3.2160835 2.6050677 -1.3798468 1.263031 1.2167633 0.141768 -1.4729835 2.3349154 2.0518034 -3.950992 0.14622082 -0.7395297 -1.0874598 -1.0568941 -1.9702368 -1.8393654 1.221542 0.8116909 4.1684265 -1.0163583 -2.0047672 -0.6503099 -1.5008676 -0.2149623 2.148238 4.2313004 3.3766723 0.25006387 2.5935385 -0.46653444 1.5403705 0.5124703 -2.9487658 -0.1224339 -0.43335852 -2.6088772 2.3826108 1.2054577 -0.1513921 -1.1991926 1.1179049 2.0455139 0.4070699 2.7574348 0.38575852 0.62738717 -0.9486259 -1.8121638 -0.7808841 -0.26570547 -0.679953 -0.10132295 -1.1947722 0.026332647 2.74803 -0.4304478 1.257687 0.62854284 0.5610229 2.5839257 -2.913618 1.3339552 0.84466994 -1.2445246 1.2809839 -0.60583186 0.59505546 -1.0298414 1.4198787 1.0744567 1.4799895 -2.2701592 -1.0421361 0.8867508 1.709297 -0.34461683 -0.40724087 0.052573025 -0.25692376 1.4607453 -1.5837935 0.19188297 2.4114969 2.370369 -0.091958895 -0.8871295 -0.98686504 0.12739961 -0.7052982 1.1801616 -0.43724948 1.0855504 0.78098613 -1.6996619 -0.9259489 -1.8557413 0.744045 -0.1602897 -0.047045346 1.896183 0.7997406 -2.6089733 -0.40685263 -3.754129 -0.7812341 -0.7697358 0.07961713 -0.44598722 1.6912446 0.92773867 3.026749 2.759588 1.2107928 0.5601341 -0.6675227 1.0886581 -4.9138975 2.7393055 2.6161194 -1.3871831 1.258749 2.9866598 -1.1977942 -1.5496511 0.6626079 1.1665962 -1.2502993 1.221057 -0.33356217 3.7860575 1.7277949 -0.90698093 0.119733036 0.4093057 2.3180804 1.7337855 -2.9181757 -0.82074594 2.5443566 -3.1817772 -0.8528807 0.54370713 -0.53815424 -3.5311906 -0.15942888 0.22340837 0.32929146 1.4510827 0.8504256 3.8623154 -1.0076207 -3.535491 3.0996675 -0.37173608 -1.6340187 2.048922 -0.36557427 0.057538286 2.6925519 -1.783715 0.5207543 0.6712506 2.5201275 -0.2685932 0.06888601 -0.8075854 -0.4872018 2.9002814 0.3653301 -1.8950964 -2.4449248 0.5872704 -0.16576436 -1.3491076 0.2336854 1.5775992 0.23345362 -1.1544932 -0.20653573 1.023952 0.35608736 0.9495061 3.4956737 0.75990236 -0.3971895 -0.21963157 1.5692525 1.5804498 1.2709746 1.3507593 0.9309741 -2.2303007 -0.50850844 1.5223747 0.4430129 0.6753969 -0.050610337 0.21963486 0.760884 1.3083926 0.018898964 -0.9676354 1.4677399 1.8470478 -3.343902 0.4702987 -2.8902185 0.43311867 -0.91445506 1.870733 -1.5445513 -1.3880422 2.952474 -1.6455175 1.7414501 -2.7913353 1.5950099 -1.4697039 -0.21953383 -1.9210832 1.1536052 -0.2962419 -0.2554655 -0.52896315 -0.40081805 0.60173917 -0.22239065 1.8952097 -2.3044517 -1.2244751 -1.4892462 -1.7112603 -0.1713082 0.75361234 -1.0364312 -0.008393304 1.1053075 -0.9606059 0.68879837 -1.4117641 3.3611326 1.9353323 -0.15478458 0.66817224 1.91622 0.9022379 -1.8960162 2.658047 -2.1124215 -0.7122357 0.07554293 0.44286048 -1.8451943 -1.2265159 -2.0154274 -0.28300017 0.86586106 2.221997 -0.61668575 2.5305455 0.07650328 -1.7852774 -1.102376 -0.54451966 0.36467868 -0.099457026 2.5898933 0.43257964 0.023044929 1.8905935 -1.453367 -3.3681557 0.6074967 -1.8781167 -0.12358606 2.561554 0.38276455 0.07422222 -0.9220641 2.752226 3.1849244 0.7874849 -0.15996474 1.098523 -0.18134825 -0.17498784 0.7521992 0.6419489 0.35606456 0.99117595 0.29383492	Glutaraldehyde is a dialdehyde comprised of pentane with aldehyde functions at C-1 and C-5. It has a role as a cross-linking reagent, a disinfectant and a fixative.
26964	-1.790439 3.468514 -0.4847942 -4.7325068 1.559571 -4.939511 -1.7372074 3.0381155 -1.9623613 1.3396482 5.230704 -5.7625685 0.573421 2.4122274 2.357968 -0.7050492 2.6957622 -0.3118099 -10.292397 4.4607263 -4.314431 -6.282988 -0.68246615 -5.3030396 0.9276246 0.8042211 2.6473403 4.7688985 -2.5719266 -3.4060493 0.933337 -2.53679 3.1062458 3.9651294 1.7129589 3.7817552 0.18016794 3.6460657 0.5067457 2.052169 -2.0848126 -0.1719318 -1.4868324 -3.8863912 -2.5827055 -0.6071637 3.87009 -0.49758986 -0.5900251 6.984338 4.009373 1.6591102 2.2200198 2.1680772 0.45900488 1.0752717 -1.8779588 -0.6296846 -2.730915 -2.954778 -1.7536484 -3.2903543 4.050031 2.0577893 -2.378733 0.7452067 2.378683 2.9735808 -2.7421818 4.2418857 1.3143754 1.2303545 -3.0671387 0.6557714 -3.1833868 -2.089623 -4.004505 4.1206055 4.6326656 5.6198564 -3.1738155 -4.204551 -2.069239 1.1132404 2.133194 -2.1993263 0.5602369 0.78858656 7.174548 -0.5903382 -0.92320174 -2.7278981 -1.3277696 2.4031522 1.151599 1.9005916 1.0527577 0.53635293 -4.583798 0.70428586 2.960232 -2.1710043 -6.239294 -2.8408313 3.3907473 -1.495282 -0.7828712 -0.22203076 1.0531167 -1.058606 -4.225441 -2.9181476 -3.1042562 -0.22962491 4.980287 -3.5422575 1.9426867 0.41030592 0.6188582 6.0046797 2.002473 0.10753606 -5.9237523 -1.4528087 4.6667576 -3.8057945 5.057532 4.9447184 -2.7025692 2.9171693 4.6116824 1.7017714 -6.012147 3.4598308 7.0649195 1.7522432 -2.8324983 -3.209441 7.687837 3.7154856 -2.5400825 -1.6066862 0.59579134 4.6335244 8.1992035 -7.6326623 -2.409215 3.7027354 -7.475592 1.1313099 6.6320696 -1.2968379 -8.967505 2.7617307 -3.2224572 2.5365515 7.238276 2.9383328 1.756593 -4.8810577 -4.4542747 -0.845283 -2.664894 -3.7611122 5.669081 -4.5394077 10.916523 3.7935307 -2.1639428 -3.1027195 -1.7299664 2.254548 5.4978523 -1.8392292 0.38934162 -1.1424289 7.1721354 3.5795813 -6.1943417 -2.8016222 4.008588 -3.6536891 -5.976854 -0.7481414 4.9861264 -0.31104356 -2.0059993 0.90047085 1.0352991 2.4645495 5.3416243 2.294157 0.7901741 -1.1952921 -5.096795 1.1946017 2.499124 -0.53382134 0.13347322 -2.2116954 -0.7119341 -7.357838 3.2834158 3.295448 0.138739 -2.055583 1.0677974 0.43874627 4.728667 2.5622478 -0.357794 4.380608 0.15109338 -0.982827 1.4119663 1.57888 -3.7828937 3.1424599 1.9778425 -2.5451803 0.98773015 -2.0467837 -3.4531188 2.2912674 -6.380828 -0.31314492 1.787154 -0.24225375 -1.3000444 -0.27413934 1.5878872 4.780781 -2.8049285 -1.2821213 -1.78883 1.6513758 -0.048963845 0.07190512 -0.3464032 -2.0161142 2.1541302 -2.84388 -1.5724995 -1.3247458 3.524807 -1.5976546 0.0039428677 -1.1845728 -0.89592606 3.6534657 2.6117167 4.818748 1.1634133 1.9095243 -3.3844864 -1.7669989 3.8216724 -6.780124 1.5380764 -1.3877078 -0.24066065 -6.009758 -2.012286 1.4433945 -1.1985546 -0.40223414 2.570869 3.7187107 3.242249 0.8341007 1.2236402 0.39836618 0.63880193 5.926468 7.1948256 -1.5635755 2.0817907 2.0284245 1.0539061 0.088225156 -6.2829647 -3.9006207 -3.0318751 3.2335188 6.8738194 -4.5822124 2.8417914 1.0376287 4.969378 -0.37255198 4.256248 -1.290927 5.603759 -1.8195328 0.30638885 -5.7300925 2.07954 -0.16687287 3.7571912 2.4576359	Benserazide hydrochloride is a hydrochloride that is the monohydrochloride salt of benserazide. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide hydrochloride has no antiparkinson actions when given alone. It has a role as an antiparkinson drug, an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor and a dopaminergic agent. It contains a benserazide(1+).
67114	0.1418051 3.5617175 -1.4178269 -1.1878942 1.3497899 -2.368881 -3.7286248 1.9655855 -6.614635 4.108889 5.710091 -4.501139 2.7627668 3.4710987 1.9792106 -3.1845684 1.6909064 0.4543032 -5.4672713 2.5934355 -3.2337086 -1.5130954 0.021436885 -4.4135046 -0.6303493 0.62652916 -0.51639175 4.0659723 -0.8047316 -4.994251 0.18588766 -1.0719849 -1.4131389 2.6166914 2.790113 3.2232933 0.90005577 3.927881 0.80643654 0.82586694 -1.1524017 -0.7968838 -0.13073279 -3.0142603 -0.42192778 0.7137295 3.8701973 -2.8124537 -0.6533869 1.4334229 4.927006 -0.4502436 2.1886997 2.3665771 -0.7022186 -1.0593302 -1.2094362 -3.4440415 -2.5505505 0.60050493 -0.96584517 -0.51182467 -0.09606491 3.1946676 -0.11989148 3.039574 0.27698413 -1.1684177 -0.12517537 -0.27046233 -0.2231858 -1.3865002 -1.9401379 1.4883488 -1.4798454 -0.34340477 -1.2073376 3.3048618 4.6887965 2.7177305 1.0006999 -1.3624556 0.7026128 0.612175 -0.09333263 -1.0886694 1.0307506 -0.3530736 4.1745205 -1.2909331 0.25420642 -0.7399477 0.009166524 -0.30312094 -0.16123568 0.86208403 0.72411484 -0.57383 -0.32221943 0.7523333 -1.3048525 -2.91559 -2.3495107 -0.4026269 -0.8266167 1.8987846 1.3556226 -2.3999007 0.6400316 1.9525136 -3.9622424 -1.0525115 -5.0652018 -3.0839245 2.3566804 -0.18114421 1.3821015 4.074638 0.16523005 3.585187 2.9588528 -0.90455806 -1.7253009 -1.3314565 4.8575997 -5.937173 4.03095 3.631916 0.9370375 2.0352428 5.05281 -1.250934 -5.444179 2.4718914 2.8227327 2.604824 -0.029563293 -3.4624782 2.1194875 2.1774247 -1.8469559 1.6581283 -1.0345194 0.41076443 3.8894908 -3.9875374 0.065345645 1.3032112 -2.3527777 0.701927 3.518522 -3.3615572 -6.712893 1.5145662 -1.2665051 -1.6959175 1.6043315 -0.45164287 2.591718 -3.3936226 -1.5497196 0.615057 -3.0258973 -1.0143763 5.0810623 0.2997398 4.3407407 4.387977 -2.4745598 -0.09745546 1.7181169 1.9631021 3.1846466 1.5007128 0.85017765 -2.0740438 4.323859 0.59743387 -4.80757 -1.0831276 3.241247 0.8582302 -4.388414 -1.1674528 1.8020159 -0.59772223 -4.4826837 2.4746163 -0.8237792 -0.5481666 2.9330034 0.5188025 0.0100879045 0.9976088 -0.4667981 -1.2477251 2.3311217 0.22484934 0.33871683 1.4227935 0.9095155 -5.028023 -0.00049387664 1.1285614 1.2989342 0.93674254 1.0639262 -0.401907 2.6838963 2.1002102 -2.4643683 4.7547383 4.9088135 -0.52010536 3.1479745 -0.09744969 -0.44580957 0.35695422 -0.02583316 -2.5833673 -0.55320036 -3.3855643 -4.694694 0.2964177 -3.9151433 1.3794972 2.835681 -1.099391 1.3144593 -2.0882006 1.6250514 4.405721 0.98466873 -2.3263147 0.4675437 1.0339468 -1.7735579 -1.1716676 0.30034763 -0.23489797 -0.47872046 -1.0183595 0.6541516 0.29902261 -1.4515439 -1.342971 1.9454857 0.44793573 -3.5132987 2.798568 1.6201115 1.7355298 3.2343247 0.33415455 -1.342753 -1.7112561 2.479245 -1.4038037 -0.23161036 -3.4121132 0.727056 -1.2560763 -3.64195 -0.3175047 -1.7615463 1.471813 0.816256 -0.4354991 2.4770613 3.8466282 0.6548777 -2.201183 1.7690672 2.6114116 4.417076 -2.2095037 1.1657811 3.5023503 3.1373906 -1.0627362 -5.3657966 -3.0215104 -2.0821552 4.7798433 2.3696249 0.49343747 4.448209 -2.2873392 1.5256803 1.3875625 0.45425543 1.954391 3.5642374 -1.177576 1.9918675 -2.7060034 1.4560317 1.8784463 0.9680612 1.838791	4-(diethylamino)benzaldehyde is a member of the class of benzaldehydes carrying a diethylamino substituent at position 4. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a member of benzaldehydes, a tertiary amino compound and an aromatic amine.
91860913	-2.3271275 9.6331835 5.842348 -0.01698343 0.9293037 -25.047789 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.154688 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.8504305 -6.4560146 11.793383 2.688532 -0.2751307 -14.779299 3.5481265 -2.700586 1.7725741 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.5018768 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306706 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.128675 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.7237253 1.2086354 -8.1484165 -18.997438 14.4773445 -2.0348852 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675826 2.2456665 -0.8849634 -6.885982 9.922898 4.7550173 -0.0877838 -4.3583045 11.021787 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041644 3.8765008 2.604258 3.9227138 -8.300025 8.10163 6.9527087 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.7663039 4.587366 -12.976498 18.285799 26.465322 6.0833225 7.574935 -4.065649 17.140242 16.221905 -10.916314 0.7550254 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721073 -15.527658 3.4320884 12.275759 4.8924313 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642932 -0.68687254 7.006269 -2.8649328 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892763 -3.8947146 -3.8307428 2.0962121 14.157765 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463151 -12.124666 -0.4190532 1.3232121 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376395 7.742531 6.6075087 2.2565205 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733725 2.5199404 -1.0915827 6.8574843 15.635999 7.175483 -1.2477546 -4.081863 0.68873054 -0.17064294 10.499932 2.9981654 -2.367713 -10.282071 -4.9093747 -6.9835734 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173733 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.6558532 -16.437561 -7.2368507 -5.533235 -3.2487824 -1.653499 -1.4371341 10.916009 3.7739248 1.3952419 -8.576841 -2.7598069 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.997362 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372951 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264683 -0.6336344 12.248741 -10.879715 -7.742873 -5.876205 15.016404 5.009166 3.9618795 -6.2984996 21.25006 -1.1056294 5.5612497 -16.945242 -2.047006 -4.920011 9.9335375 4.5754657	Beta-D-Glcp-(1->2)-beta-D-Glcp-(1->3)-D-Galp is a trisaccharide consisting of two beta-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds.
2993	1.4988852 7.8533216 -4.111 -4.901352 5.5008535 -7.3620396 -9.704104 7.753555 -7.47485 5.0856986 8.814335 -12.806644 1.2761055 11.450638 6.250634 -7.4762135 2.7179263 2.5744648 -16.086067 3.5024803 -7.0356474 -4.238403 -1.434085 -10.498622 0.54526484 6.429339 -4.1053815 10.637397 -4.1512966 -10.489282 -1.6133447 -4.129554 5.2207413 6.3643985 3.2667875 8.06471 -1.3572581 9.482475 1.2606595 1.7726662 -4.3312545 -2.3343837 2.5387015 -5.581083 -7.962384 1.2747538 8.480619 -3.3365393 0.0147257 2.739716 7.9675484 -0.32402837 5.8477006 6.1267824 -2.3246295 -5.432486 -4.4186797 -8.021603 -4.981762 -3.1382716 0.10937721 -4.3231015 -0.4685008 4.187889 -0.5781407 3.6252205 -4.3666525 2.6173086 -5.349259 2.0074377 1.3570919 -1.2100081 -4.2806473 -0.03920062 -2.949532 -0.90938365 -4.2559566 10.431389 9.011254 11.258026 2.1970649 -5.245739 1.3994958 5.9273357 -2.6894126 0.5691523 2.3051867 -2.496303 12.518451 -4.8431597 -2.071539 -5.5906606 3.4506369 -2.4451146 2.0985167 2.1170094 1.1945287 0.03722108 -6.617156 5.516437 -2.179114 -3.8029196 -6.297636 1.0857955 -2.257398 3.4634185 5.489928 -4.641033 7.098173 4.4935336 -6.184681 2.0183976 -10.161037 -5.9160433 9.8254795 -1.846933 5.783443 1.3116142 3.2215538 14.918892 9.560416 -2.0728657 -9.941818 0.26187253 10.4331255 -16.641628 9.584121 9.502201 1.8463414 5.6566286 12.15818 -4.122556 -8.828956 2.3389654 11.812822 2.9090312 -1.1320722 -5.611484 6.7062473 6.733825 -6.121855 2.2884483 2.5538921 5.4527817 16.692066 -11.322712 -6.3940015 8.100761 -10.685445 1.1158324 14.661426 -7.4619675 -17.60599 2.113846 -7.8867464 2.5005276 6.0434422 4.8294125 7.8709345 -10.301027 -1.1539292 0.45441958 -7.677587 -7.1400537 11.776646 -2.0468576 13.565882 10.11152 -2.7326617 0.54158026 1.3759675 1.1731052 6.9346023 0.65688556 4.6698527 -2.5815556 11.044518 -0.032095425 -12.186649 -7.090373 9.975986 0.029680029 -7.932684 -7.724863 8.206861 3.3340452 -12.227962 4.0181303 1.118398 4.2775264 14.548338 4.7583356 -3.9760728 -1.8872849 -6.639599 -3.1335812 0.76493514 1.6246395 1.6101236 -2.7569873 -0.17991945 -13.317486 3.532483 2.8361177 1.3079557 -0.92602086 2.3216107 -6.166506 9.988328 2.1461139 -5.1662097 12.290079 5.616027 -0.1536951 5.909761 0.77232844 -4.7272825 5.7791615 2.0574327 -5.754785 2.310316 -10.487752 -10.062407 -3.5534246 -15.891587 -0.36081028 4.286358 -5.994747 1.8996025 -1.5877591 4.015638 14.08432 1.0700963 -4.0971613 -2.2471373 -0.5863408 2.8871891 0.13369358 1.8148426 -0.6855775 0.3954835 -11.0315485 -4.715611 1.7092955 -1.729302 -0.070213914 9.042931 -1.7679813 -6.7958283 6.4485197 4.149591 7.970042 7.6422668 0.024580255 -2.8093636 0.08078302 5.9760165 -7.0063906 -4.1344275 -15.092672 1.336441 -6.3905945 -8.26549 4.8330665 -2.3863332 -0.59658897 -2.3075283 -0.5291827 3.22465 5.41308 -0.5155853 -1.7509384 4.893607 11.825294 9.078181 -1.2175184 3.6173074 7.107856 4.5802965 -4.3297553 -6.7953277 -10.3376875 -5.0354285 7.0697675 8.66475 -1.8649524 7.1022706 0.22984642 5.2941794 0.8513165 6.3730593 4.7302485 7.7137427 -3.4447274 6.3615336 -7.5797815 4.417881 3.1052055 1.3231367 4.1071086	Dequalinium is a quinolinium ion comprising decane in which one methyl hydrogen at each end of the molecule has been replaced by a 4-amino-2-methylquinolin-1-yl group. It has a role as an antifungal agent, an antineoplastic agent, an antiseptic drug and a mitochondrial NADH:ubiquinone reductase inhibitor.
11953887	-0.24610448 23.732069 1.865694 -12.8321905 -9.369371 -46.601612 1.186298 6.9601016 18.060173 20.181885 13.616223 -16.26495 -9.258731 17.566307 12.859838 -12.610093 24.697184 -15.074841 -64.44106 23.652035 -16.130356 -42.589855 -28.816072 -23.781807 -27.506609 2.305185 10.366791 37.445786 -5.302474 -22.618586 1.7469401 -4.7237906 8.181951 28.121223 47.65206 8.97267 -7.2375154 29.545446 3.930364 3.7782397 -19.72387 10.936809 -1.1475925 -11.956554 -18.183123 -1.3819834 1.2000891 9.971068 -6.367213 46.27728 28.89976 -9.600019 28.172762 14.397846 39.261456 4.0616565 -11.908492 17.215002 -11.286142 -11.967723 14.41737 -23.301596 4.209591 31.4918 -20.835928 7.9258327 18.219845 7.509864 10.662874 -12.406731 7.1752896 18.58926 -40.873905 11.942558 -3.4493322 -12.448185 -48.963 30.616102 7.7512755 12.5010195 -32.70433 -17.895351 -13.444136 18.455828 15.920721 -12.726935 15.188465 3.8351798 33.07762 -12.623545 -5.9257483 1.6617874 5.880037 15.14768 -9.43086 -4.001609 25.36116 1.3143836 3.2011755 -8.081147 28.393496 -8.675199 -37.53242 -8.865135 12.689418 9.750612 -9.07198 -7.501099 5.4015613 23.45378 -23.855267 8.756971 -10.296236 -5.2334895 27.384142 -22.165035 -10.573071 14.98871 27.45259 31.184586 26.058489 7.4224763 -17.408916 -6.5351114 20.767124 -60.079662 51.89352 31.038319 -27.589285 30.73191 12.356156 4.7812543 -43.47572 43.149414 58.005577 8.515707 9.371935 -0.34228683 57.12974 39.3167 -22.246433 -4.9323864 1.992485 20.464613 54.251453 -46.998524 -21.912386 42.57022 -41.229733 5.75126 12.563269 5.319756 -39.37231 15.486034 4.3240237 9.626643 44.157623 35.093685 55.422836 -20.347172 -54.693237 8.402763 -24.775782 -13.499134 10.714125 -10.907657 67.23279 31.84476 -36.328297 -1.2108413 19.287981 37.08702 17.05587 0.31616315 -11.640871 -7.002113 44.1717 38.338913 -14.789981 -9.710858 -14.066752 0.9222731 -34.797417 0.44012782 14.600448 -3.5988128 -7.782274 -11.237343 7.199885 2.216219 22.372343 26.836073 15.0190525 3.7975395 3.9685352 14.74626 19.049122 1.0847443 5.988098 8.747135 -6.508592 -7.4077134 18.652142 37.154976 8.658807 -2.118813 2.9404664 -1.8314191 6.50432 20.537102 1.0227723 -1.1347934 -13.531459 -18.381641 1.0841345 16.184792 -5.55696 -2.1796575 22.78493 -5.9986353 -2.3953056 6.7147093 -14.144939 23.536314 -28.205961 -12.880488 -22.890022 10.435026 4.1532574 14.713098 3.4679692 12.457722 -0.60068256 -8.364128 -0.4639491 6.8128705 27.491192 -7.981882 -33.44398 -25.275589 -4.5887694 1.8787062 -4.0452647 -10.49795 13.460835 2.0872014 2.966995 -13.514548 -11.023932 0.32965064 15.073224 10.9566145 -9.548334 14.542516 9.374272 16.525694 10.48543 -38.3664 -9.958597 5.0021377 -16.737299 -22.048569 -3.2405157 -7.6004324 2.2315655 -3.5416296 19.95706 14.825825 27.140903 -10.283135 -4.4311643 -1.8331748 10.873939 12.129781 34.243473 29.010317 -8.086269 -11.375145 15.076895 9.1801195 -20.196451 -1.2977979 -5.885968 2.5996656 25.834381 -22.12099 -13.865861 -11.273764 36.712788 13.053715 24.762714 -14.452586 46.329407 -4.3070955 5.8582587 -43.324745 -2.600964 -3.0332627 21.083914 15.924598	Bambermycin is a glycophospholipid antibiotic compound with the lipid portion conjugated to a pentasaccharide fraction via a phosphate linkage. It has a role as an antimicrobial agent.
66789	-1.1059366 1.6213087 -0.741939 -3.2137585 -2.951764 -4.1302795 0.8229965 -0.051639877 -0.9705468 -0.031211585 2.1905081 -3.6341841 0.18200411 -0.520506 -0.38650724 -1.4357276 -0.2419163 -1.6760277 -3.8127966 2.0754437 -3.5270667 -3.295035 -1.1623882 -2.7377245 -2.3833768 -0.62557447 1.8914098 2.3589897 -0.7237434 -2.9172552 1.074649 -1.7056947 0.062375657 3.7231188 2.6469955 3.0643725 -0.8050955 1.1425037 0.26412165 3.4261537 -0.22072566 1.1341902 -1.2562487 -1.4337608 -3.0395107 -0.2973207 0.9018696 1.3680725 -0.5228149 3.694352 3.1340961 0.8947776 0.14027329 2.4381816 2.9461834 0.54286796 2.005878 1.4229965 -0.05529537 -1.560477 0.22611591 -2.6029787 2.9372864 3.0846303 -3.6070511 2.3791711 3.578685 2.0110347 0.4245783 -0.1222995 0.13537502 3.3704815 -4.826739 -1.5018487 -1.669112 -1.0752429 -3.7635047 0.54048103 0.6597806 3.3864243 -3.3140926 -1.0386997 -1.9172286 3.5188656 2.3782492 -2.883635 -0.59642816 1.3028989 3.6031947 0.052949034 -1.1486735 -0.5744515 -0.5756792 2.9707499 -1.0094765 2.3628073 1.1025804 0.7982218 -2.2535326 -0.027795613 1.5554125 -0.77015316 -1.7703925 -1.5064499 -0.15875876 -1.7808485 -3.5494206 -0.08752941 -1.1565804 2.5866582 -2.037792 -2.7383742 -3.2645614 0.21645354 0.5923156 -1.5586361 1.1008015 3.6439838 1.1027323 3.1105423 0.45578396 0.5222898 -0.95056987 -0.39711452 1.656637 -3.1078296 5.742285 4.6363688 -0.9597495 0.7391044 3.5922732 1.3242786 -4.6328883 2.8632574 2.660734 -0.38132817 -1.3481437 0.5139606 7.1335487 0.7434578 -1.8422395 -1.3213826 -0.8068544 2.4736784 3.8476036 -5.8977013 -1.4653934 1.651953 -1.9152088 -0.6477337 -0.9834636 -1.0439824 -4.092491 2.4486778 1.2882582 -1.3680214 2.4076147 1.3057184 3.5345893 -1.7606461 -3.564322 0.18754564 -1.0746312 -2.9986567 -0.36500376 -2.2299047 4.4344783 2.5394871 -2.7464817 0.38679922 -0.46096396 3.7967606 1.1738458 1.7078776 -1.3299755 -2.247196 5.153269 5.6247444 -4.2450047 -5.165362 1.9228678 -0.7592862 -2.4053738 2.580336 2.0666997 1.4213815 -2.0240335 1.6283431 1.4146461 2.3958979 3.1517801 2.7541938 2.0257843 -2.8715746 0.83178645 -0.9778026 2.1956882 1.4878806 1.2694207 -0.3830652 -1.6909697 0.51523334 0.5506138 2.7505243 -1.575844 -0.29146075 2.8761876 0.99753594 1.5683079 1.3687679 1.1668268 -1.0057197 -0.47394976 0.18375684 1.3901978 2.4169228 -2.4762373 -0.22893953 1.9867319 0.9892432 -0.35016844 1.299683 -2.728085 1.2273462 -3.497053 0.64522296 -1.3138636 2.3323667 -2.9103851 2.7438037 0.49299437 2.175875 -3.488235 -1.6726146 2.2546334 1.0808648 0.58250505 -0.0494403 -1.7901367 -0.3334602 0.1987372 2.024041 0.6430755 -0.5488081 0.38379943 -1.421885 -0.72266 -0.41299292 -2.4562547 -0.16705851 2.8632782 0.9360455 -0.33814618 1.6807606 -1.3041314 -0.29408538 1.9649359 -0.11325796 1.0267628 0.88245684 -0.016367823 -2.213131 -1.2376515 0.9140611 -0.25902355 1.3849248 1.2670689 1.3714864 2.4773426 -2.4029853 -0.3861205 -1.0158445 0.6121145 2.3724756 2.9356508 -0.7300242 -0.28622794 0.6333309 -0.613659 -0.33242655 -3.2475264 1.6273093 0.78626037 1.9949651 3.0259285 -0.71820545 -0.18734567 0.85643005 2.0159411 -0.38354862 5.1650405 -1.4793178 3.1326487 -3.6481197 -2.1955447 -4.651057 -1.7537158 -0.45346287 2.0316947 0.829674	N-acetyl-L-valine is an L-valine derivative in which one of the amino hydrogens of L-valine has been replaced by an acetyl group. It is a N-acetyl-L-amino acid and a L-valine derivative. It is a conjugate acid of a N-acetyl-L-valinate.
439290	-0.7211958 4.440185 0.018266965 -1.8443635 -3.1010613 -6.7314997 -0.58783185 1.8152595 -1.5349903 1.4155643 1.5607104 -4.887189 -0.05746527 -0.8222848 -0.6894511 -0.6708752 0.07744382 -0.42509466 -6.8181753 3.2982748 -3.4765027 -5.6917596 -0.8270493 -4.9640026 -2.3061018 1.1952181 2.2446344 2.894791 -2.1098955 -4.727414 -1.0746694 -2.6454198 0.13403827 3.931952 2.0974612 4.264449 -1.1571516 3.6695654 -0.40511298 5.677258 -3.378575 1.5190109 -0.5027804 -0.48017484 -3.9651644 1.5393373 0.15202278 1.6687138 -2.5894496 3.4585025 4.2331066 1.9012357 0.577784 2.3765976 3.3378758 0.97624826 1.1347643 1.5155344 0.32609305 -1.386263 0.35593605 -3.9798872 2.4900398 3.4230142 -3.584875 1.7987778 3.5292647 1.2235084 0.0037082583 1.2956778 2.7316215 4.2122307 -3.7157056 0.3301259 -2.1274939 -1.7257977 -3.4227934 0.09139931 0.7180786 2.9343898 -3.8130112 -4.03697 -0.47901577 2.571016 2.5994701 -4.5993023 -0.41923177 2.877076 2.941314 0.6138182 -0.2860036 -1.3819046 0.18528096 3.640336 0.04162787 2.648635 1.1049664 -1.6399845 -3.4272618 -1.0053158 2.6681504 -0.5520431 -3.6171646 -4.152271 -0.23864795 -2.4708924 -4.169035 2.1745486 -0.76220715 1.9893448 -0.6520785 -2.6348212 -3.3940792 -0.20421302 1.2422074 -1.0894997 0.2830518 3.5867653 1.6464739 2.9153488 0.30237317 0.80277425 -3.3263338 -1.78451 -0.12841752 -1.1849042 4.8810573 5.903799 -2.5239806 0.7130915 3.1225889 1.9673718 -4.5624886 2.3549848 4.6328087 -0.68440837 -1.2973615 -0.12835422 8.394656 -0.0043509454 -1.5579461 -0.45844173 -1.0634452 3.6892498 6.1945295 -6.5811105 -1.5326934 2.1873899 -0.06541143 1.279625 0.35023242 -0.6940839 -4.936036 0.6041143 1.8032061 1.8072549 5.9757514 2.6481438 4.103024 -0.9471625 -5.399318 1.14563 -0.20531675 -2.8101408 0.075300604 -2.8000107 7.340667 1.6785588 -2.428347 1.1424689 -0.58933794 3.60394 3.0163143 -0.13543887 -1.1897588 0.6682329 7.020168 5.6237097 -3.0205479 -5.250507 1.4703641 -2.7223887 -5.956962 1.7361723 2.2688568 0.9172202 -2.9590135 0.21464026 2.6709263 1.6105189 4.058177 4.286255 2.760899 -1.9422269 -0.36973372 1.760317 3.3529418 1.5570778 0.18374103 -1.8217633 -3.547925 0.65212876 1.3995221 2.4859765 0.54465187 -1.2712866 1.8360941 0.62265307 3.521919 2.4685097 3.2762332 0.14691655 0.8233528 0.4947783 3.033034 0.65870214 -4.129188 -1.5003093 4.4229727 -1.1517022 -0.93423444 2.9628808 -2.0520008 3.2801585 -5.7811756 0.51225567 -2.134159 3.7453265 -2.9068046 2.735336 1.5199564 2.9578683 -3.0883055 -0.73364955 1.8287287 -1.1071911 1.6989696 -0.78819853 -3.43394 -2.1243048 -0.05519785 0.61129475 -0.10170772 -0.25939956 2.9252949 -2.8191001 -1.9341677 -0.61239624 -2.75954 0.18166016 4.889514 1.9388244 -1.8012953 3.0846398 -1.3569361 -0.563991 2.956839 -1.8683364 0.3253333 0.74675727 0.8873339 -4.7978277 -0.21917418 -1.6657436 -0.9561684 1.3388147 2.9832256 -0.35540488 2.8185084 -3.6372743 0.20147312 0.8921818 -0.12204023 2.546646 4.3796096 2.0934503 -2.1786706 -2.9693258 -1.4791073 -0.6213409 -2.516197 1.2137424 1.9416876 0.05492556 3.294906 -0.98567986 0.2133908 0.93840134 2.4073973 0.37777087 5.035737 -2.2049723 3.4836566 -4.07151 -1.3484942 -4.3204894 -0.6659539 -0.3447494 4.3228917 2.4728954	5-dehydro-4-deoxy-D-glucaric acid is an oxo dicarboxylic acid that is derived from 4-deoxy-D-glucaric acid by oxidation of the hydroxy group at position 5 to give the corresponding ketone. It is a 2-hydroxydicarboxylic acid, an oxo dicarboxylic acid, a 2-hydroxy carboxylic acid and a 3-hydroxy carboxylic acid. It derives from a D-glucaric acid. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucarate(1-).
152198	-3.151254 4.868855 -0.5674622 -5.6467443 1.9123822 -8.446733 -5.288474 3.942628 -4.60768 0.76773226 4.183052 -6.1460032 2.468045 2.998677 1.5185446 -2.5978851 -1.3710822 1.3857162 -9.252889 4.9907727 -7.5083246 -2.3280954 -2.5408318 -5.896033 -1.485593 1.3782585 0.06234029 3.6667624 -3.956424 -5.662507 -0.78256166 -2.650702 2.95084 2.0457227 0.012544956 3.6367464 2.6464732 2.6996088 1.4798099 5.0019298 -3.5149567 -0.13310575 0.043318897 -1.6814947 -7.286879 -1.9551542 3.804539 -0.05541124 -2.7467244 3.6233 5.5521474 1.9984154 1.3637211 3.3008134 1.2155123 -1.9828796 0.835277 -2.3061364 -4.179262 -1.4500384 -2.6423771 -2.3472197 4.375976 3.656196 -4.28148 4.3414297 0.28884214 0.6672564 -0.5140364 1.8175491 -0.664673 5.961348 -4.6284137 -0.7297835 -3.385108 1.3684 -3.9570608 0.7563886 1.8885247 7.7410975 -1.6875055 -1.9556972 1.5010659 3.241324 0.45654026 -1.6181159 4.395674 1.2566377 4.8692293 0.11424504 -2.164595 -3.1569307 -1.7259333 1.7296915 -0.6514774 1.0685359 -0.9080746 0.82248276 -7.971989 -0.41841298 -0.36637035 1.1580555 -4.1530585 -4.9998264 2.4221625 -2.8463767 1.3596537 -2.394983 0.023796707 2.8133736 -2.1425388 -7.2426467 -5.0705214 -0.7357069 3.58256 -3.1693335 5.8684564 3.988877 3.7355752 5.0689526 1.3438663 -1.1573671 -7.0833797 -0.12714054 7.2065587 -6.2268844 6.802507 8.205559 2.6655912 0.12328685 9.345222 1.6511815 -7.0506005 4.0312977 7.7774663 1.5132747 -2.8947954 -5.810761 7.4270926 2.7990599 -0.66585946 -0.58567405 2.7510233 6.5078855 10.95438 -9.936977 -0.19424407 2.425821 -8.04051 1.9875315 7.3551993 -2.3281927 -10.5482235 0.72686774 -1.6000209 0.17199256 6.224091 1.4782271 3.8150458 -6.2084584 -3.7954066 1.4277623 -4.183284 -5.7737684 3.6427875 -7.915411 11.315639 2.4262109 -1.9788555 -1.7134682 -3.645659 0.49604 5.4830103 -1.1997712 2.030966 -4.790123 9.154154 3.2625659 -7.8666043 -7.854681 8.355302 -2.2590978 -5.292379 0.055014953 8.460335 1.4324187 -6.0692263 2.5372703 0.64033324 2.1657064 11.779739 3.2624035 1.0501468 -5.800996 -5.000408 -0.081932396 1.466457 0.6975093 0.05878148 -3.8956766 -1.0588595 -8.99208 2.3709807 1.9790344 -0.721084 1.2355158 3.96939 0.92460245 7.567289 5.593582 1.8765595 5.722167 2.3249362 2.543777 4.892512 2.961565 -6.2081776 3.216698 1.6922516 -1.6444323 1.2527581 -4.960963 -6.1101527 -0.34587336 -9.463602 0.63122463 1.7242379 -1.9808131 -2.819412 -0.0076130554 -1.2594182 7.1435127 -1.9921604 -3.3451853 1.0373081 1.9150109 0.7445673 0.3463898 1.5408646 1.2742759 2.5376067 -3.0119548 -3.1653113 -0.64655083 1.7937727 -4.708466 1.5128365 -0.5948756 -4.91066 2.8930302 4.6772814 6.1119013 0.84260046 1.6964492 -5.887515 1.8616908 6.948015 -6.756238 1.6357393 -2.9221935 -1.0733143 -3.9841905 -3.7228348 1.9372162 -3.0109606 -1.0240834 1.3520894 2.4522364 4.061201 0.75067085 -0.8586827 0.29486763 2.414185 7.8438687 10.409871 -5.6748986 2.4254045 3.3901 -3.5539198 -2.1212363 -4.8952312 -5.277475 -4.2143106 6.405845 6.953245 -3.4412546 3.5591538 0.24610117 3.8069696 -3.00833 8.196662 0.38245562 4.493548 -3.9403377 -0.7582596 -3.5164244 1.0922934 0.56525195 2.7447505 3.0608842	His-Phe is a dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-phenylalanine. It derives from a L-histidine and a L-phenylalanine.
46173225	5.434576 9.086557 3.365423 -7.208606 0.87232876 -7.455783 -3.9798443 7.3726587 -4.0978208 5.6943216 9.11665 -7.2152233 1.2099086 -2.1593347 -1.2053878 -5.40237 0.2577601 6.2370963 -11.730637 0.74996066 -6.898095 -4.950197 -1.7859702 -12.055024 -5.9693933 6.5034504 0.6053881 9.660761 -7.1332374 -7.0998263 -0.16703388 -5.6059914 -2.5482476 6.361867 10.09784 6.8913956 -2.9292107 14.073261 -2.7706547 5.969097 -3.5173342 -7.2495513 -2.0245905 -4.6714687 -10.445147 2.3094962 -0.3690906 3.0690222 -2.3536794 4.9929495 10.687056 3.5114896 7.814538 6.153413 6.548952 -7.753977 1.2421782 -1.3930482 -2.125024 -4.769457 0.05348327 -11.71143 1.7667307 13.392066 6.1645713 1.2171569 1.768705 -2.6839244 6.232652 -2.823499 0.8048453 0.14967582 -7.1236305 5.3205256 -2.8995397 1.5592062 -4.820438 7.1610007 3.1093607 2.658346 -6.4691706 -2.840946 0.52566427 5.9797244 1.3295555 -0.94411457 5.793355 5.467974 13.97792 -6.5566607 1.6531577 5.275076 6.6615653 -2.5193954 -1.6929219 0.35992858 4.9455385 -0.9232999 6.742956 6.342508 7.1814127 4.81904 -6.330632 -2.133706 -10.318044 3.2158258 0.91695267 -0.29608923 4.9765573 9.849516 -6.127954 2.3540769 -9.684988 -1.581491 3.3837643 1.5839121 -4.2425404 2.7623696 7.5329547 8.605358 14.305938 2.4186122 -8.635405 -0.4289986 5.8172936 -17.184223 9.6434 13.729029 0.32698244 9.363461 11.885692 -6.2424345 -5.704732 5.3931937 9.854098 -2.3409114 5.826323 2.5122569 15.233549 1.75311 -5.874883 0.20347777 -0.8878976 5.8472033 13.085714 -17.56487 -3.195211 13.35762 -9.661722 1.5959355 3.8323374 0.8525133 -10.318507 1.197486 -3.823056 4.638265 7.0475655 12.938803 16.64988 -2.0154138 -12.155161 4.0892205 -6.7866178 -7.929725 8.921506 -1.0523704 7.790071 9.080008 -8.341443 7.720804 6.111444 10.730657 0.0020418204 0.008976981 -3.149771 -1.0865831 15.880916 6.1500945 -7.840702 -12.103382 0.2860567 2.413527 -6.1866946 0.48511967 6.702506 3.9526718 -1.2468338 0.7277796 5.877692 8.377711 1.8339711 15.496148 -1.5226839 -0.56820315 -1.244117 1.5495937 3.8524323 6.1766386 2.3955064 1.6448407 -8.727367 -1.3382709 5.053212 5.4428062 3.2371192 -5.5401497 0.6711351 0.37391016 2.6735976 3.0779164 -4.321356 -0.84091437 4.5344305 -9.146759 -0.76857096 -1.753026 -4.6892266 -1.8705052 12.329326 -3.1207108 -4.519212 6.1171823 -5.958069 6.247742 -19.14856 0.47030362 -5.3300505 0.7987412 -6.4930897 5.982115 1.3314538 4.4171658 -4.2459207 -5.659793 2.1338203 -0.5084108 13.768809 -2.3149579 -5.4564376 -2.021454 0.12346235 -1.9564183 3.6000152 -4.6731825 6.286857 3.8022485 0.5516646 -0.9208131 -2.263528 9.019149 7.1325173 -0.62526506 -0.37717783 1.1169893 1.8528395 -3.2312794 6.9901567 -9.202634 -6.572997 -3.8790321 3.469228 -5.631069 -0.107177794 -5.275731 6.9008636 -0.6275493 0.7164907 -6.0109334 8.303933 -4.852154 -4.1756344 -1.8467152 2.7985525 0.40466067 4.0602784 14.052436 -2.9398394 -7.4325624 7.6678095 -2.5607116 -3.3786702 -1.3058125 -5.4073324 -1.9985707 10.315661 2.996258 2.3884208 -3.572219 6.8096247 5.7995057 9.752729 2.7929635 7.59132 -2.3111863 5.0930095 -6.424386 2.6000288 1.4786651 4.637048 6.379923	1-oleoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-sn-glycero-3-phosphate. It is a 1-acyl-sn-glycerol 3-phosphate(2-) and an oleoyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-sn-glycerol 3-phosphate.
118796928	9.714501 8.712328 -1.6924456 -2.207103 -7.845312 -4.0646825 -6.2485814 0.48397344 -3.8075054 10.5192175 8.004504 -8.231945 0.114888094 15.102402 1.3297141 0.31364277 15.046139 -1.0449054 -8.870155 5.672915 -9.551773 -5.827081 -7.294519 -6.7800827 -10.282932 2.0656927 2.3224738 18.91687 -1.6815727 -4.483271 1.0294701 1.6649892 -1.1135724 8.869481 14.854433 0.10534799 1.0806725 2.4984565 -5.640688 1.6424669 -5.178703 -1.7224144 11.268947 -1.9001143 -4.254517 -2.395195 4.592539 -1.6971065 -2.7522905 3.9443061 7.788772 -1.4733028 4.7824903 1.3343223 1.5664419 8.471565 1.2013603 5.3946214 -0.32944745 -2.1035943 5.079407 -8.951722 -2.1073587 12.847463 -0.33686864 -1.0747075 2.8652883 3.5141988 2.6639833 -5.515322 -1.2514637 5.2722855 -6.100555 -1.5223467 4.264153 -4.2260137 -4.2069283 14.011601 6.642891 4.397228 -4.2279906 -1.1855394 -0.04867044 10.963203 4.137707 -7.0581126 3.5619316 -4.5208726 17.252739 -7.0414553 3.9916303 -3.7230043 -2.6873899 2.3748965 -3.555623 6.600362 -2.1571765 2.0045502 -4.3350396 1.6022305 3.83363 -7.686515 -7.8416796 0.6078971 4.6591296 4.2380757 -9.22114 -0.05749593 -2.16794 9.305446 -8.338549 0.9486891 -0.8890966 -3.8871818 3.75304 -6.533183 -4.08403 -0.5772861 8.4512205 10.717336 2.9584992 3.7586007 -2.9270277 -1.8970795 6.115803 -11.416619 10.520635 6.7452526 -3.8234453 9.645258 5.365407 -1.5146742 -12.486515 1.5940702 10.204556 0.75896245 3.6462615 5.151147 9.70903 5.69541 -8.480702 -0.5529308 3.7514105 9.051664 3.624997 -7.4621897 -7.8539968 7.696869 -5.64259 0.29763728 -4.8909326 -4.9627314 -10.483082 7.0761456 4.2680655 -5.0706553 1.7688888 6.6637917 8.25071 -4.954824 -4.720817 4.462123 -6.53144 -6.756415 -10.360539 0.17484981 9.505764 3.949328 -0.6697306 -1.7210038 -3.1049023 8.196525 -0.020468086 1.0040238 -2.9376647 -3.1129544 0.87792987 7.947697 -3.7465103 2.751625 1.7856486 2.5680063 -6.8190823 -0.04625435 6.150161 -1.1258509 -3.3211608 -0.019580886 2.259555 4.1839323 8.215255 8.6758375 6.3638153 -7.224974 2.7880445 4.9489336 6.5458107 -2.045867 2.9551568 5.608554 5.5824766 0.6715045 6.3073244 5.3796535 3.3041885 3.2343643 1.2625933 -4.9463787 2.8545694 2.298907 3.5106485 0.09008624 -2.6224658 -3.530666 2.9450643 3.5965438 1.0667946 -5.812169 1.8415619 1.712048 5.40562 -3.993318 -2.9323812 0.04117617 -5.384731 -6.5212817 -5.1195774 -0.80000395 -1.4415758 6.3665986 0.68994045 -0.16139302 7.320283 -1.4790483 3.6077213 1.1766169 4.236843 0.2479195 -1.6110983 -10.648688 -6.911133 -4.923466 -4.0570984 -0.68140507 -4.043122 4.1174817 0.14724153 3.2464643 -3.571034 -2.0848196 4.5342846 6.103993 1.2311347 5.08338 -0.18680471 4.8587275 7.3933706 -5.2532277 -2.3967628 -0.057245538 -5.8325753 2.3940084 -6.4451356 -1.8275543 -8.231619 -2.2920406 4.7406645 -2.1079454 7.16498 1.093359 -2.6455216 -3.0944233 -4.155997 8.19763 5.9294252 -0.4586464 -3.5894358 1.1612694 -2.3872623 -8.313616 -15.020908 -1.3027639 -4.902665 0.6711278 1.8513155 -6.051824 -11.749426 -3.658898 11.255878 6.859234 2.945879 0.2503401 13.181035 -0.43514264 -2.501669 -12.574571 1.7467035 -0.33740965 0.39686295 5.8788047	(20S,24S)-dihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 and 24 (both with S-configuration). It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins.
67734	-4.28595 4.0018888 -4.4755473 5.417284 3.1488576 -3.4114025 -12.666995 -5.9733253 -3.4022322 10.062 11.255339 -0.4130407 -8.401433 14.498399 -8.476419 4.296375 16.076149 -9.929866 -15.629081 9.649037 -24.132912 0.23648584 9.030027 -5.7319813 -12.398714 -2.3948884 4.8486705 4.479261 9.369614 2.614986 -10.622506 10.453018 6.8212013 13.974255 -3.6156976 1.9766529 22.571285 1.5634892 -6.1493917 -2.999315 -6.8332143 -5.0603642 -0.88303727 -2.5097713 -13.838749 -4.964251 8.117044 -8.125211 1.5171158 -3.3886642 6.545162 16.0101 10.931106 -5.1704416 -1.3067241 14.437757 4.601435 -8.8142 -5.5177217 -8.137939 15.196935 0.33294365 4.4389453 -1.3280966 0.12134023 1.5631107 8.993431 2.2950454 10.529085 3.0543268 -6.4701242 8.094435 0.52827215 2.913453 -6.109497 -8.791508 4.0350356 1.9586787 16.663597 -8.670072 15.921746 -2.2063177 -3.0680146 -1.2083836 9.468813 -10.009826 4.1849647 5.934148 15.035462 4.772579 -15.145423 -19.780066 5.681391 0.8475847 -3.5737746 3.5094247 13.5216055 -3.2833674 -3.7855873 10.671916 8.854583 0.9918785 7.4085197 -1.1522098 -9.866422 11.203343 -2.889562 15.131596 3.7180862 8.986262 -14.341541 1.4013829 5.139588 -5.9517584 -12.229341 -6.613369 -17.33188 1.9063922 0.4237289 0.22699888 12.824146 -10.948595 -10.70016 -8.624582 -4.8992867 -6.607495 14.907505 10.866358 0.14886634 13.131801 6.1947327 -10.097423 -17.521448 11.754986 9.858164 9.444278 3.6410532 -7.1820025 0.8062689 -0.667882 -2.03526 7.5634227 11.325512 17.415567 14.257034 -21.563313 -10.369566 11.4563055 -8.114459 4.055468 -3.6772707 -16.291708 2.934342 13.470184 -4.0450788 -5.859322 7.863307 12.075721 0.7385988 0.32388023 4.7187567 -1.2429078 -4.5736103 2.6418464 -13.445032 -3.861824 15.544699 -5.878054 -5.886063 -6.1141024 -3.668937 1.3985066 17.14709 0.7822516 17.276663 -14.675448 19.344439 2.908449 -1.6960511 8.41021 15.55629 8.295459 -0.5521474 -5.2969875 15.262308 4.027879 -13.342979 2.080037 12.973605 7.258745 22.420992 9.901018 3.6361055 -18.216017 3.0921292 -1.8855591 7.1626315 -4.143171 -7.922548 13.316457 3.9424374 5.361514 3.4451585 3.7804527 -2.1049747 5.1326504 -10.56999 -8.016544 8.196309 5.3166733 -6.5698442 5.7134995 -0.09318519 10.188338 13.569851 8.3827505 -7.4000983 6.8154016 -16.548687 -2.1128967 7.956012 -7.2317 -8.284964 -12.369625 -6.8829093 -9.057395 -2.5217118 4.88802 7.3426394 1.1905452 10.596221 25.276548 5.170555 -3.0985231 1.248812 9.301045 -5.0786557 9.584202 1.5454779 -6.5917363 2.378293 3.1890042 -2.9019983 16.939207 0.45170203 1.9091207 12.022179 6.890258 -15.072757 -3.2194905 2.7995136 16.890957 17.323025 0.88456357 -17.074785 4.3849945 3.6303349 -12.026075 2.583701 -1.7466252 -5.142258 5.918327 -2.022517 -0.28558567 -5.74841 -11.31553 5.7983108 -2.12349 3.2936485 -0.20652176 5.984439 -0.06753329 11.590847 3.7689836 25.998583 -5.3516264 -0.24170987 -0.893816 -2.7501426 -6.982242 -16.853828 5.096865 -18.838692 6.6723623 8.452401 -1.873526 -9.1287 -16.913778 -2.854452 10.709538 13.135764 6.3165674 12.228994 -4.688858 5.104554 -16.669312 -1.4930019 21.891182 8.842896 5.226742	Perfluorohexanesulfonic acid is a perfluoroalkanesulfonic acid that is hexane-1-sulfonic acid in which all thirteen of the hydrogens that are attached to carbons have been replaced by fluorines.
440014	1.354015 2.3431776 -0.83757496 -0.20154378 -1.8411493 -3.8722053 -0.67400163 -0.40089583 0.46185893 1.2467587 -0.07717413 -0.8045635 -1.1171626 0.85008335 -0.19670025 1.8005912 2.6485777 0.2738029 -2.3904557 3.3728762 -2.443643 -1.9945643 -1.331672 -2.6802216 -2.0981913 1.1863488 0.58914894 1.6297991 -0.5713049 -0.15589046 -0.30019018 0.8998431 1.7150087 3.2857208 3.4990878 0.4625604 -1.2155241 0.8013276 0.012836605 0.971895 -2.010039 1.2685108 0.6804074 1.0049813 -0.30097887 -0.032254085 0.10458997 0.7504916 -0.8551844 2.2624874 1.0174471 -1.0265911 1.1621776 0.44384295 1.7968053 1.3949553 -0.27994132 1.83355 -1.3284596 -0.26677412 1.1257913 -0.9087765 -0.13867927 3.1692853 -2.5003293 -0.8183056 -0.063568994 2.748622 -0.09863159 -1.4468329 -0.11640198 3.5549085 -2.8110838 -1.4407189 0.5024861 -2.8899438 -3.143396 1.9654521 1.686787 1.4050875 -1.4806674 -2.3994157 -0.42895842 2.8310947 1.8693098 -2.131662 0.56172574 0.044535093 2.6671596 -1.3885472 0.582868 -0.12801269 -1.5519116 2.453542 -1.6739738 1.0767114 -0.5759134 -0.85095906 -1.3342398 -1.5876707 1.8342614 -2.5539646 -3.0101664 -1.0186698 3.923861 -0.15753616 -2.7325683 -0.8256425 -1.8324128 2.8143106 -1.243145 -0.48723003 0.98607177 -0.22599545 2.8814328 -3.991485 0.507964 1.6826427 2.3221245 1.809181 0.782889 0.32248783 -3.1150942 -1.6591617 3.0535228 -2.7832701 4.801683 1.8096386 -2.169932 1.8293072 0.8136778 1.039283 -4.1394367 2.9774022 5.070372 0.5908935 2.0967486 0.2836892 3.7700727 3.0785804 -1.4540379 -0.9736825 1.09156 2.4565492 2.8865323 -1.2081213 -2.5030706 3.538384 -1.8298632 1.6271458 0.33173916 0.92950475 -2.344117 -0.7115139 0.36294186 -0.5290378 4.9961224 1.0857155 2.6871607 -2.385338 -4.4437118 -0.1750994 -2.885113 -0.005503565 -1.7980142 -2.2682097 5.7713747 2.1514943 -2.3362205 -1.1099416 -0.9789322 0.9628171 1.8541527 -0.055092677 -0.08838093 -0.22697325 1.8884628 4.346116 -0.48373607 1.4512417 -0.4788335 -0.38329524 -3.2013912 0.71021074 1.9420209 -1.6617928 0.09721668 -1.3858104 0.89594656 0.25778374 4.0074162 2.1928272 2.0444355 -1.2691 -1.1171252 2.1967716 2.5606318 0.17343208 0.31743816 0.26132715 0.8390658 -0.14447707 2.0095968 2.4168634 0.46490946 0.8505446 0.9588004 0.3410699 -0.07214083 2.2305236 1.8913144 0.6341407 -0.3715869 -0.19649479 2.996254 2.094705 -0.5518563 -2.2127392 -0.46847662 -0.65146947 1.2772713 -2.117252 -0.93193275 0.5500323 -1.8534085 -2.9253325 -1.838821 0.3533175 -0.9005498 0.80113316 -0.298211 0.12405056 0.20505914 0.7916677 0.010097329 1.3782943 1.559247 0.8410024 -1.1164463 -1.2546082 -0.3580271 -2.232052 -1.9945011 0.6738108 -0.7579556 -1.2033643 0.5663892 0.872799 -0.53151184 -1.0953306 3.040996 0.9027241 -1.7956264 1.3879613 0.3408712 2.1124513 2.6529975 -4.209008 0.100127585 0.34027028 -2.9615445 -0.6854632 -1.593627 0.3946636 -2.8834789 -1.467459 1.4087763 -0.4898016 2.7847793 0.01713349 -0.78191096 1.0031623 0.16145274 1.5572463 2.4175467 0.50070596 -0.5725465 -2.1959288 -1.6160103 -0.8835168 -1.9168665 -1.1040294 0.75228816 -0.49969205 0.4965512 -3.6150217 -1.830756 -0.21570559 2.744371 0.024404228 1.4586146 -3.5583632 3.8755674 -0.4927208 -1.219296 -3.4044015 0.7379236 -2.0677643 2.3937144 1.3603216	Cis-4-hydroxy-D-proline is a 4-hydroxy-D-proline in which the hydroxy group at position 4 has R-configuration. It has a role as a metabolite and a mouse metabolite. It is a tautomer of a cis-4-hydroxy-D-proline zwitterion.
132282497	8.340304 23.974024 6.131526 -11.929422 8.444234 -32.20066 -4.91602 19.0755 5.3867407 16.816309 18.79806 -19.441452 -2.4709692 9.677159 6.4294796 -9.334086 9.017679 2.5732257 -47.097992 17.106462 -24.451885 -25.040941 -21.775198 -28.021988 -21.915775 14.243929 5.1189675 27.935997 -11.060278 -18.032015 1.7584018 -2.979907 3.9173574 21.926035 31.335423 12.254019 -1.425344 32.6274 -2.6038065 6.8324194 -17.165905 -5.700446 -5.2636924 -8.400537 -25.786934 -0.8843106 4.8485827 3.159791 -2.5709674 19.923668 26.893673 0.203021 18.897892 13.363934 25.181772 -10.752121 1.430493 2.2903118 -7.437432 -15.303541 3.294149 -20.71867 11.0610285 28.927683 -1.1310728 -1.8364884 5.2153854 2.7624545 8.2833 -2.5422218 0.6354571 6.9656057 -27.35391 16.4594 -1.5664791 1.7799083 -23.952143 18.455017 7.029805 9.194209 -18.409348 -12.3929825 -0.2929886 15.47751 5.296597 -4.5357475 15.896322 7.6569133 28.235235 -17.235634 -2.787935 3.4763937 13.199104 2.468708 -6.945005 -4.112022 16.80706 -3.7542865 10.486141 8.244771 17.539175 12.164218 -18.565613 -2.8115206 -3.3885741 4.8821917 2.1555154 0.09417832 10.593145 30.984423 -23.963387 2.3710146 -16.297338 -4.6088963 20.179352 -7.5087976 -6.3510194 7.0018697 21.142662 23.08391 28.914976 2.7249017 -32.844463 -2.0283968 16.64047 -40.866917 38.159107 24.44572 -8.669799 27.606106 20.995062 -5.5441523 -25.28069 27.040955 37.835613 -0.6845804 14.421664 2.1669416 39.640503 20.797749 -8.942505 -3.7193139 5.6428843 20.874311 40.30417 -35.745712 -14.881064 40.788414 -34.565834 4.965943 21.281368 1.7720969 -29.621 6.8008237 -13.279546 10.989644 28.524166 31.452953 40.413486 -14.772416 -27.007317 3.3144894 -29.037178 -14.8605175 15.704953 -9.406944 41.13229 23.366879 -21.811848 2.9905446 12.2837 21.735731 12.040348 -6.588115 -1.5059319 -7.180123 38.35045 15.581826 -13.14156 -13.274354 -0.3327729 -1.1636688 -13.833746 -0.97819805 21.35132 4.6709557 -3.119916 -7.3752275 7.119898 5.145686 19.447731 23.094797 2.075093 -4.782537 -3.9857452 12.340873 4.1122227 1.7747037 3.569647 1.2990786 -12.805697 -10.358717 17.397978 21.994108 6.3506985 -4.634785 1.9079406 -4.6444826 10.752764 14.243512 1.7000829 3.202392 2.2086353 -6.5083904 0.30820763 13.629948 -10.495781 6.782808 18.812094 -6.2880473 -6.739882 -4.0029345 -12.544019 13.866098 -31.708708 -10.457755 -13.606481 1.950064 -1.2923405 5.253573 -0.05143869 14.455626 -9.866012 -7.6939864 -2.7149363 2.1049762 29.966665 -3.6673613 -11.05658 -7.197803 3.288306 -3.896827 0.30404928 -7.182646 16.548838 2.847553 3.6207929 -12.612455 -7.039246 4.18676 20.042143 7.5637197 2.979958 4.7458777 0.26441213 7.9905066 10.2361965 -31.934208 -13.018585 -5.1420636 -6.1496415 -14.743142 -5.5789623 -6.2114725 10.89834 -5.978156 12.377538 -2.5155184 17.122849 -9.0846615 -5.4979916 2.6347315 13.7955885 -1.7665797 25.243698 19.18567 -7.2564263 -18.949684 7.171012 -0.2810449 -2.789514 -8.599712 -9.922234 -1.419202 19.660383 -9.996284 -1.389326 -8.3873 17.871399 1.0757649 18.865227 -5.336821 24.077173 -5.4513 6.3247714 -26.23129 2.624905 6.555351 11.36648 12.612089	Oscr#37-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#37. It derives from an oscr#37. It is a conjugate acid of an oscr#37-CoA(4-).
25245734	1.0812209 11.875399 0.6315544 -3.1886294 3.5818846 -17.118475 -4.951841 8.286558 5.6316147 6.0787077 5.730817 -13.487172 -3.7046447 8.187794 2.8648798 -3.0742862 2.4261007 -2.47279 -21.90906 8.347481 -9.994012 -9.581293 -12.593799 -6.139891 -8.487178 2.1205366 -1.9877365 7.2162604 -0.98213726 -10.138022 2.1183794 1.1597039 3.8794086 5.732188 11.888449 2.0539696 -0.38020423 9.30317 3.8060246 -0.04455878 -8.512948 2.4615755 -3.0473394 -1.7946918 -9.429048 0.7673335 2.5175986 1.5744148 -0.7899251 7.1033983 9.215727 -1.535347 4.8388996 5.677993 8.141383 -2.197009 -0.3533384 -2.0233662 -4.747917 -6.298088 0.51672065 -6.1464324 6.1281753 6.0910354 -7.195116 1.3757205 2.8666778 3.5233119 0.8070943 2.790771 1.1865814 2.9369807 -9.858673 2.269389 -2.1515782 0.33101422 -9.081585 7.646521 2.6120164 6.091079 -4.499554 -6.4825664 0.26104763 6.492325 0.993182 -1.628637 7.744728 4.0027924 7.188341 -6.426129 -2.9508371 -3.0779948 2.1388836 0.7837706 -3.158073 0.09689823 5.8060284 -1.9396011 -1.0560558 -1.423068 4.020824 1.8495321 -9.667603 -1.0981542 2.8306317 -2.522546 3.0048633 0.26027027 1.5892305 8.350396 -6.8663273 -0.68437463 -4.4828715 -3.1429057 10.68013 -3.7443311 1.1928833 3.1361847 10.770902 7.633915 9.040892 -1.4142948 -17.142729 -1.3451045 6.9971933 -10.223866 18.273653 8.682431 -3.555854 7.2143984 5.6107583 2.9156988 -10.312963 11.193144 18.096004 1.8894545 3.3749175 -1.5614393 15.785303 9.159168 0.4109975 -2.373589 3.9254222 8.204012 16.351477 -9.718511 -5.648387 15.244987 -12.892692 2.0353494 10.896939 -0.24870121 -15.51377 0.41707373 -2.6949651 4.4708304 14.571337 10.279551 12.066644 -5.6608167 -7.76672 -0.59409 -11.842781 -5.2701783 2.6350567 -10.005629 23.11988 5.7904463 -4.8456635 -1.3866662 2.5503225 1.3927647 11.136574 -5.197648 2.0057962 -1.5803641 10.559857 2.696527 1.0014635 -1.1212217 -0.6221204 -1.5060376 -3.9806108 -4.2019596 10.5503025 -0.55807626 -1.784251 -3.3549476 1.3540347 -2.973725 13.707426 3.8166838 1.2407203 -2.38389 -4.261527 4.124264 -0.8836931 -2.850954 -0.4256194 -2.8355448 -2.4328732 -5.076176 6.145466 9.098914 3.613846 2.0844429 2.5595086 -4.492675 7.6308675 8.025189 3.2372804 3.8145864 -0.6939812 6.0893097 0.31383872 8.066842 -0.4497138 4.689267 4.8957825 -3.3455954 -1.9343016 -10.530992 -5.5354576 4.7487044 -9.65766 -6.2488523 -3.8941205 -2.7161813 0.72187716 -2.4262908 -0.36181933 7.0834846 -2.5474267 -1.1558872 -0.759355 2.3629758 9.486295 -0.99769175 -2.9436486 -3.7289147 1.3449109 -5.3018026 -4.57005 -0.15707973 6.063918 -2.4009302 0.2907536 -4.5454082 -3.0125575 -3.2560601 7.489161 5.374092 1.8629191 1.0011864 0.42733902 7.190013 1.1509843 -14.327634 -3.4125679 -2.1334038 -3.9622996 -6.012522 0.14918849 2.5031538 1.7366736 -2.0933793 3.60437 2.466498 2.2036352 -1.0327368 -0.66869575 4.8399873 6.352029 -0.3996365 14.798809 3.1017118 1.7749335 -6.4072886 -1.3572903 1.8678775 0.4412458 -5.4348655 -0.5540284 -0.47649592 5.734973 -9.044824 -0.37035573 -4.684649 4.466886 -4.5689516 7.872229 -2.6612527 9.378994 -5.42509 1.2036148 -9.483649 -1.6506376 2.245637 2.452632 4.1804147	Aspartyl adenylate beta-ketophosphonate isostere is an organic phosphonate that is adenosine having a [(3S)-3-amino-4-carboxy-2-oxobutyl](hydroxy)phosphoryl group attached at position 5'. It has a role as a metabolite. It is an organic phosphonate, a L-aspartic acid derivative and a beta-amino acid. It derives from an adenosine.
24779386	7.4644384 12.344129 4.8694377 -11.901743 6.373199 -10.612179 -7.489642 8.747284 -11.45599 9.022519 18.314342 -14.157701 5.7728314 1.6822255 -0.073382124 -8.730706 -0.5768522 12.173103 -23.154655 1.3351675 -8.061412 -7.45197 -0.00834021 -21.041086 -10.178632 13.839889 -0.58717567 21.534815 -11.427791 -13.607902 0.4988918 -10.272437 -5.2569413 9.706571 19.371662 13.18083 -6.565597 27.3964 -2.7422194 10.798764 -3.5691895 -17.15578 -4.890912 -7.169587 -20.872444 3.2069201 0.083842754 3.3238707 -2.0505657 7.2831764 17.623047 5.8868294 14.622448 8.0388775 11.2329 -16.014944 0.96138084 -2.197262 -1.8637245 -9.355404 -1.2263416 -20.881794 2.69618 24.7909 10.165077 3.3231912 1.3796272 -4.620659 10.819674 -10.00795 1.5887082 -1.541892 -10.890495 11.121457 -2.5197961 5.586834 -8.547589 14.066076 5.4319468 5.879159 -10.747356 -0.9257606 1.5301824 14.392378 2.2200375 -0.7205429 7.9767585 6.1742754 25.308825 -12.690109 2.517345 9.774935 15.1942425 -5.42988 -4.1181526 -0.12545374 6.687037 -0.5967162 11.927916 13.193749 11.503648 8.653053 -8.605712 -1.6133014 -20.35905 9.173319 3.3424037 -2.5079768 9.921625 20.733995 -12.515239 6.2088175 -21.043036 -4.8130383 4.699594 6.7245274 -8.84948 8.14463 13.033496 16.712812 27.126661 3.700303 -9.692447 0.54439825 11.687669 -39.356735 20.106737 27.089045 -0.124962956 18.80118 21.549828 -15.61462 -9.716178 8.494134 15.644611 -3.4436426 9.564285 4.186162 26.849075 3.837062 -11.618718 2.8666556 2.0750434 8.414121 23.69305 -30.231106 -6.0480003 24.011505 -18.072985 0.7634477 5.633064 -0.17493127 -19.80104 4.4155993 -9.154323 8.49672 7.1160583 22.365255 31.50508 -3.6568573 -19.346481 9.616925 -11.748977 -14.2695055 18.399485 0.3587893 9.393125 20.479454 -9.840841 15.371277 11.746664 20.387066 -1.8286186 3.995224 -3.7837474 -0.3392328 31.266565 7.6706963 -18.892916 -21.077356 1.6758674 5.348153 -10.065931 -3.6402466 14.612405 8.379553 -7.3707547 1.7222805 8.77465 14.759584 6.962776 28.337399 -2.7056093 -3.8143494 0.77925766 3.7864823 4.655287 11.978848 8.592353 4.7061906 -12.155816 -1.1086069 6.484848 4.2410307 8.3032 -9.930265 1.1172645 -3.7048888 3.5032454 2.0233595 -10.503891 -1.0291777 8.899887 -17.33697 -1.310663 -1.9934716 -6.967342 -2.5766704 20.247484 -6.933713 -7.541914 13.883576 -10.978119 7.477434 -34.3279 2.540903 -13.007364 -1.97426 -8.5416355 11.883561 6.7067704 7.2581697 -7.4450064 -12.040447 5.6522055 0.64816844 23.818813 -2.7474852 -12.725274 -3.1090865 -2.5125194 -3.4135468 7.193164 -7.6007323 6.659891 7.4567723 1.5932634 -2.6751566 -5.899134 17.89478 10.178334 2.0086117 0.46074814 2.2515059 5.010989 -5.519531 12.872651 -13.70063 -14.301174 -9.541311 7.4450665 -10.354072 -2.3624008 -10.686088 15.322693 0.4907868 4.5096564 -11.446872 15.298661 -6.5749297 -10.881473 -5.136311 5.223661 3.3021958 3.8448865 25.361397 -5.3672066 -8.7202835 15.054538 -9.076483 -7.312481 -0.6569638 -9.944499 -1.9102811 16.829178 10.307233 5.539738 -7.5133057 11.172049 10.156115 15.577083 7.1137767 11.769504 -3.8172803 11.865549 -11.42603 3.6814337 4.721945 6.2133207 9.686295	1-(1Z-hexadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (P-34:2). It derives from a linoleic acid.
2466	0.20411475 3.4803407 0.36899567 -4.355382 2.988985 -3.500535 -3.1709588 3.583862 -4.3704433 2.0159774 4.072012 -4.9955463 1.4311363 1.1082573 1.4624943 -2.7111857 0.48819146 0.9717034 -6.2661524 2.3535817 -4.7367654 -3.1470177 -0.20735274 -7.279367 0.1650585 1.493931 1.1117022 5.0783415 -3.6356275 -4.382617 -0.48385578 -2.0418456 1.1735761 2.8695028 0.6802417 3.9607365 0.34020746 5.0424 -0.25739157 3.1117136 -2.7365575 -0.2535025 0.9129812 -2.1589012 -3.4194112 -1.275659 3.2745206 -1.0842054 -0.80351603 3.8324034 4.828841 1.5963006 3.1313856 2.5806525 0.30690712 -1.841707 -0.12280254 -2.9076428 -1.9477724 -0.93679047 -1.0242317 -2.1880012 0.4829381 2.693884 0.34363526 1.7332128 -0.20304413 -1.9970459 0.18747838 1.9431819 0.2039837 0.5669865 -2.7088585 2.472377 -2.2281237 -0.3076476 -2.9481983 2.9201663 2.20992 3.3968523 -0.73073286 -2.8931644 -0.054201305 1.3606554 0.5687852 -1.3059332 0.42521897 0.73884666 5.884086 -1.6463778 -0.358605 -0.95541304 0.24869044 1.2917157 1.364418 0.14201164 1.2355123 -1.1609387 -1.967128 1.2141291 0.13055289 0.15776412 -3.6392856 -1.8310269 0.35726264 1.3432628 0.5512581 -2.941546 0.5841691 4.645942 -3.7780626 -1.6501226 -5.114754 -0.82307875 2.7499065 -1.7675476 2.599249 2.2756546 0.82245183 4.1593566 3.0959227 -0.520295 -3.901985 -1.2139014 4.3410983 -6.2576365 5.120118 5.8136663 0.588768 2.3521113 5.9336524 -0.95857733 -4.150087 4.0796995 3.5968277 1.4293935 -1.2774813 -1.9562534 5.0776386 1.8266001 -2.0960133 0.17807293 -0.032135814 3.1092958 7.557908 -7.10601 -0.9905107 3.4344077 -4.3212776 2.2062142 5.1627464 -1.8356894 -5.366687 0.85268086 -2.4867003 0.5357469 3.7908514 2.54965 4.8593965 -3.8463113 -4.7102365 -0.48316085 -3.7294292 -2.8998663 5.5835385 -2.4801342 6.8860903 4.0028605 -3.6145625 0.04350899 1.3147374 2.525079 3.563552 -0.22386904 1.0968871 -1.9167676 5.7770567 1.6079212 -5.9846535 -3.9810646 4.6206603 0.06611821 -3.9788058 0.20498769 4.027916 1.5383292 -3.3983667 1.2522616 -0.824172 1.8948399 4.793625 1.7998829 -0.21663529 -1.1066816 -2.649391 -0.717793 0.85192 1.9742041 0.85469157 -0.6203909 -2.5437565 -5.0948496 1.0555453 2.4351587 -0.4782536 -0.9266061 -0.41386223 0.2671977 2.5521789 2.6763487 -2.4836512 2.1173499 2.7049322 -0.9985956 2.9511468 1.8432814 -4.5939975 0.56601655 1.0550243 -2.0725129 1.0022492 -1.523876 -5.3504696 0.13630942 -7.2965465 1.5140418 2.608033 -0.23623413 -1.643302 -0.5564983 0.42804867 4.590022 -1.7744427 -3.1115983 -1.0015388 0.96755064 1.7794634 -0.04657924 -0.85774463 0.18722883 1.7845272 -1.4446398 0.77452624 -0.9916363 1.1234633 -1.5072066 2.4853923 -0.7162183 -2.8659062 3.2808106 2.1038206 3.0314767 2.1517632 -0.2065941 -3.2334058 -1.0870376 3.5945342 -3.7624254 -0.7736465 -4.4009423 0.55118364 -3.6227982 -2.9194026 -0.10587159 -0.6772119 -0.2510268 -0.42940813 0.4818339 2.595159 1.0714543 0.13062638 -1.3684015 1.8392287 4.0451336 6.2560935 -0.9846083 0.05917807 1.1482006 1.4526378 -0.13406922 -4.2248883 -4.1087947 -3.0113597 2.5689576 4.678017 -0.56644934 3.7331336 -0.6967869 4.43445 0.04243707 4.5818524 0.67326146 4.942449 -1.736601 1.9957862 -4.1998215 1.2913818 1.0585139 2.0528796 3.3398907	Bufexamac is a hydroxamic acid derived from phenylacetamide in which the benzene moiety is substituted at C-4 by a butoxy group. It has anti-inflammatory, analgesic, and antipyretic properties. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an antipyretic. It is a hydroxamic acid and an aromatic ether.
86289503	-0.7539741 2.8553789 -2.6238046 -2.833432 -0.7323821 -5.4953303 -3.937689 3.2502174 -0.61408716 1.200854 4.6679873 -6.433372 0.6369141 7.3413577 3.8077803 -1.3961816 3.8968198 -0.6753727 -7.8125453 3.2651763 -2.6851068 -4.95087 0.7723468 -4.958007 1.5944425 -0.3377003 0.058953866 4.650614 -2.5969005 -3.3121886 -1.2376486 -1.2810692 3.4263878 3.5503242 -0.19211838 4.859321 0.37245953 2.6455612 0.59346205 1.1254382 -1.4342403 1.9973586 0.5448624 -5.4167256 1.0576857 0.6290807 5.4625535 -1.9542592 0.42953146 3.721017 3.8741562 -0.79185253 1.5708537 4.2750463 -0.97367615 -0.119959325 -4.3514614 -4.227404 -1.9237565 -0.39420116 -1.5476279 -0.93752724 -1.5916231 -0.75052583 -2.56293 1.1022056 0.77035415 2.6178892 -1.9049871 2.3776238 3.0128393 0.5104121 -1.3208616 -1.4534855 -2.5688891 -3.091664 -4.4491825 4.691571 6.794788 5.837471 1.4962847 -4.199432 -0.24808143 0.36167952 0.25565043 -0.73210055 -0.9479769 -0.21216688 4.702156 -2.0611582 -1.5571816 -3.139014 -0.83025706 0.35738257 0.8107324 1.6169511 1.4249038 0.15503535 -5.4013557 0.78241104 -0.9921501 -5.8190556 -5.571513 -1.59987 2.7052493 -0.81686616 -0.0808567 -3.2955058 1.6434014 -0.70296204 -2.225467 -1.1937196 -2.2174459 -1.5510261 5.4770927 -3.061348 2.8632221 0.104273334 1.3530469 5.8332047 2.826372 -0.6666512 -3.986463 -2.2174382 5.4237003 -4.256863 3.588519 4.379225 -1.2439207 0.96856225 3.3630984 1.5481601 -6.9333572 -0.054865077 6.668596 4.0046325 -0.96890134 -3.6782286 4.4087644 5.8533072 -2.45264 -1.5886528 -3.4866905 3.0148485 7.3381486 -6.1115685 -1.8209227 1.3158753 -3.9378645 1.0788221 5.5152526 -2.39073 -10.301037 1.1673652 -1.090874 0.73569256 4.954525 0.9543358 -0.39989114 -5.3699126 -1.9159629 -0.6522605 -1.9571257 -2.0523026 5.479473 -3.6285088 6.518927 3.088648 -3.0354967 -2.674444 -0.4897519 0.605229 5.528414 -1.8367484 1.0075921 -1.3178034 4.3100543 2.3164823 -1.6685565 1.0330968 4.887465 -1.8948096 -5.755798 -1.5859007 1.529889 -1.3258101 -5.4333024 2.349348 -1.156278 1.3239743 4.9886985 -0.42068833 0.056954786 0.24008177 -5.3318696 -1.6350133 2.7607477 -2.205534 -1.6399992 -2.0795288 -0.110600434 -5.7762737 0.68711495 2.3585222 -1.5753787 0.56153107 1.125841 -2.1776643 5.112816 2.6849265 -1.2984805 5.269901 0.42314154 0.54858476 4.5189257 -0.15310436 -1.8817855 2.4456565 0.6330873 -2.1545 0.53587455 -4.253065 -5.648713 -1.2777443 -5.110807 -0.35720778 5.0347204 -1.288454 0.5989957 -4.1031365 2.7697515 7.5931234 1.227962 -2.0142965 -2.6058562 -0.8039125 -1.9526231 0.49391478 1.239121 -1.1408846 1.5020075 -3.8502328 -3.1869664 0.570735 0.37571448 -3.0673919 2.9362233 1.3905861 -2.7772112 1.0525697 1.9210714 3.9006238 2.291367 0.05965987 -3.2489772 -0.8975488 2.7291272 -2.7545288 1.8883014 -5.8651657 0.50407326 -3.599396 -3.8364387 3.3910296 -6.1516404 0.38569862 -0.45774025 0.40498608 -0.3444998 2.297993 2.3808336 -0.6864181 1.4391418 8.119158 6.349111 -2.8985717 2.9265122 4.0197816 0.36125284 -1.0245054 -5.397122 -4.4964285 -2.2002323 4.3880553 3.3717296 -4.100545 2.8288991 0.559453 3.7510633 0.6923766 1.9077832 0.48166457 4.3542686 -2.9933195 0.997125 -3.9957674 1.7623284 -0.332035 1.6865621 3.096413	2,7-dihydroxy-5-methyl-1-naphthoate is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2 and 7 by hydroxy groups and at position 5 by a methyl group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2,7-dihydroxy-5-methyl-1-naphthoic acid.
5497122	0.982834 4.126321 -0.64970046 -2.0366907 -1.6129092 -2.73863 -3.0291715 0.30244073 -3.1072307 4.266334 3.768749 -4.5474896 -0.32993025 3.5641947 -0.19641268 -0.8544893 4.4560513 1.373005 -6.000334 3.1834166 -2.4791667 -3.628553 -2.8976173 -4.672787 -2.7411246 3.5214007 0.84136486 8.376669 -0.67146343 -3.5956817 -0.114120394 -2.5396001 -0.50542593 3.7314835 6.871435 2.7326872 -1.4590285 4.9342594 -1.5848151 2.5226629 -2.6030064 -2.69098 1.642164 -0.60418576 -3.8524332 0.21947286 1.1510717 0.054904275 -1.0172968 3.9000392 3.0975385 0.7056628 3.388856 2.0833137 1.3046875 0.04311821 -0.17514926 0.66295534 -0.7945664 -2.0176408 -0.06450985 -4.044871 -0.7721003 5.7817607 -0.04435546 -1.0672145 2.3301094 2.1822944 2.3877375 -4.491508 0.67659795 1.0092224 -1.7390124 -0.61120635 1.6357105 -1.8506004 -2.5739887 6.678899 2.3449175 1.7033188 -2.1498232 -2.8652377 0.60905135 4.113099 1.8175911 -1.3061779 -0.17749712 -0.34514925 6.494556 -5.9224386 1.0036782 1.3127667 2.766975 -0.7901015 -2.580932 1.0033525 -1.764758 0.34704375 -0.394556 -1.184159 1.0190933 -1.9823613 -5.504459 -1.5517321 1.0617726 1.9389338 -1.9270085 -1.0063356 0.099697396 4.972568 -3.5489902 -1.2271662 -3.9593759 -2.030447 2.0223904 -1.2323662 -1.4443367 2.2647126 2.8709192 5.06194 4.7307773 1.5102131 -2.2592046 -1.2741987 3.9685454 -8.570426 6.3862705 5.4677143 -3.5791168 5.092842 4.883139 -1.884928 -4.212254 1.9681762 6.0580955 0.83006287 4.1383886 1.8032446 7.8964596 4.5586696 -2.1566606 -0.6641709 0.67819244 4.2726364 4.21143 -4.832888 -2.7004914 5.7456746 -4.000261 0.27252465 0.75982976 -0.7002941 -6.710193 -0.3260702 -0.9715248 0.4660541 4.6815004 2.9728887 7.626702 -3.4098983 -7.9634175 2.482398 -3.1811924 -3.704605 1.1425294 -2.4609087 5.399404 4.037713 -3.4691484 1.5246614 -0.2745371 2.9969459 1.8652556 0.6584569 -1.0240482 -0.38371143 3.66999 4.0454946 -2.7921176 -0.18975325 0.39060116 0.6227855 -4.800307 0.5872746 4.285075 -0.34928867 -0.64799786 0.05804546 2.012886 2.397681 2.9542184 4.813418 2.3928921 -0.45639873 -0.64956856 3.833815 4.276613 2.1170938 1.9444764 0.98076534 -1.0466944 -0.7918364 2.764902 3.979579 2.3236396 -0.43853307 1.1552199 -1.362521 -0.028319582 1.0599725 0.9061243 0.957101 2.0548437 -5.0455003 3.0488753 -1.3565199 -1.1681173 -3.9838743 1.1466047 -1.9718529 0.32256648 1.7291298 -3.7773821 3.9609017 -5.473089 -0.7509629 -2.9162755 0.47681412 -3.2064984 -0.38677275 2.2288408 -1.1744738 -0.44112933 -1.1310866 -0.13501884 0.4201613 5.158786 -0.7385916 -3.4619904 -2.7995667 -2.1692805 -2.438093 -2.6521587 0.30197942 0.6998547 -0.6552962 -0.20187542 1.0237169 -2.1663437 1.6947639 6.7278743 1.1411505 -2.2531009 1.9781634 1.4970684 -0.9120292 6.306457 -3.6058686 -3.458226 -2.0708354 -0.53762496 -4.16798 -2.3725922 -0.21493769 -1.5958401 -0.14875147 3.2865114 -2.1848605 4.368272 -1.5266324 -2.9279845 -0.17242678 0.19891718 1.7586197 3.1048546 4.2799478 -1.0337199 -2.0911636 0.0036702827 -3.8550076 -5.777143 0.5134429 -0.37725043 -0.14452474 3.5961893 -1.8100064 -1.8294351 -1.7653735 5.7022734 2.7978058 1.1722325 -2.295192 5.926432 -0.8626517 0.9602364 -4.4963717 2.653122 -1.3356805 1.8051693 3.9083755	12-hydroxyjasmonic acid is an oxo carboxylic acid that is jasmonic acid in which one of the hydrogens of the methyl group is replaced by a hydroxy group. It has a role as a plant metabolite. It is an oxo carboxylic acid, a member of cyclopentanones, a primary alcohol, an olefinic compound and a homoallylic alcohol. It derives from a jasmonic acid. It is a conjugate acid of a 12-hydroxyjasmonate.
11485574	-2.415501 4.1335325 1.5154817 -3.452779 -0.12300438 -14.433954 -1.1902738 0.85930204 4.04127 1.9124081 3.1970663 -9.073009 -3.3809376 8.089199 5.3317394 -1.0040389 4.5929074 -4.12839 -17.670696 7.6542845 -5.0716653 -10.714245 -3.4724176 -7.3851137 -3.0681095 0.3339714 1.4552369 8.432098 -1.1185764 -3.9896305 1.5360248 -3.0800161 1.8056779 6.6225367 8.603824 2.8585067 -2.298052 5.958561 0.5210715 0.3664272 -6.3667684 1.1863123 -1.8521466 -3.611391 -2.0657763 -1.0822933 3.588199 1.6228197 1.6690104 14.244529 6.5342636 -0.43210724 5.537369 2.3051023 4.979885 1.0757544 -4.3411813 1.6503645 -2.5276842 -2.7304895 -1.1444311 -6.634309 0.76699513 4.3439484 -3.2799456 -1.159231 3.6684828 3.3748639 -2.097013 -0.98898953 2.456131 3.5511518 -5.8967543 2.160942 -2.0381703 -5.587153 -11.075141 10.129554 3.947764 5.8633795 -3.0040252 -4.738162 -3.901761 2.6391556 3.853198 -3.0522614 3.318769 -0.21243079 9.725576 -3.756688 -1.9969532 -2.9669087 -0.98808193 1.4266307 0.5350973 0.2445863 4.007752 3.219634 -3.776133 -1.0653652 4.8224735 -4.319184 -9.635041 -1.4332621 5.4133406 1.8852465 -2.0059009 -0.6028327 1.3531846 1.2322533 -5.3289003 0.13161846 -0.9835587 -0.89971495 9.128977 -6.2368717 -0.44327536 2.5026195 4.9251957 7.9594626 6.805793 1.7385597 -7.5372734 -2.1594117 4.91231 -12.630681 10.384593 8.326892 -7.5299945 3.8028502 3.415189 1.0352627 -10.465537 6.1510143 13.917969 4.2768965 1.0817795 -2.259264 11.534605 9.085715 -7.2501183 -1.3726835 -0.9479738 4.124981 15.058087 -9.187375 -4.6782374 6.64533 -8.480265 1.9951546 7.5156655 -0.4356084 -12.940256 3.465208 -1.94661 3.8943062 10.991272 5.172614 8.68384 -6.343135 -9.853768 0.8864181 -3.6424077 -3.8564763 6.021415 -3.206029 17.86457 5.579194 -5.1806006 -2.5628476 1.98417 7.3624296 7.167856 -1.308281 -0.8324266 -0.32714698 7.7428904 7.452241 -5.237126 -1.4525359 -1.3251369 -0.5995309 -9.146568 -1.2660711 3.6855252 -2.6924217 -2.222405 -0.69456077 0.72015965 3.589873 6.326739 4.059718 1.5153768 2.438199 -3.6203814 2.4509678 3.5526009 0.1002978 0.73874485 -0.3430373 1.0547159 -4.074405 4.2044964 7.597121 0.44061798 -1.6779398 -1.2178892 -0.5045144 2.8294628 5.376379 1.0423896 0.5753365 -4.2515965 -2.2020857 -0.5337905 3.2322845 -2.2120762 1.9951894 2.7062225 -4.434455 -0.20220877 -2.8167121 -3.4289784 3.9566493 -7.0798173 -4.3577123 -1.5404861 0.9353983 0.8407149 0.05670075 3.620928 6.209868 0.5771922 -1.1654823 -1.4867245 0.14588873 4.5411234 0.27087355 -5.634411 -4.1840425 -2.4271348 -1.6156093 -1.4957881 -0.71901256 5.936056 0.49273247 0.6291561 -2.7254004 -2.7634501 -0.025399104 3.3447924 5.5382752 -2.4418864 3.1133893 0.6347563 2.506737 1.327131 -8.590405 -2.077532 -0.24333277 -2.6946483 -6.328074 -0.97467446 1.7293446 -2.0213165 -0.23333573 3.4196851 2.556838 4.4396186 1.2822459 2.0541322 -2.3865058 -0.05185868 6.623881 11.096271 5.005546 2.0057266 -0.28819585 3.5947104 0.8628885 -4.7026963 -3.2640882 -1.892573 2.698679 8.393278 -5.3946834 -0.55107915 -1.811873 8.737343 1.6912447 3.790918 -0.99244714 10.722324 -3.5407076 1.7579725 -10.286536 0.37245685 -3.5094168 4.4480596 4.0718403	1-[(3-methylbutanoyl)phloroglucinyl]-beta-D-glucopyranoside is a beta-D-glucoside compound having a (3-methylbutanoyl)phloroglucinyl moiety at the anomeric position. Isolated from the whole plant of Indigofera heterantha, it exhibits lipoxygenase inhibitory activity. It has a role as a metabolite and a lipoxygenase inhibitor. It is a beta-D-glucoside, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.
129011036	-2.0613124 8.211964 3.2404385 -2.0601716 0.33286193 -23.138464 -1.9835225 1.7078419 8.615558 4.204341 5.0301385 -7.4283915 -8.119927 10.683382 7.538217 -5.466605 2.7294836 -6.026904 -24.244984 13.143821 -9.825483 -12.492424 -8.189728 -9.039596 -8.147013 0.70213 0.7020763 9.024252 -2.491972 -4.2215805 -0.34276727 -2.0241394 3.590208 10.284395 13.54507 2.221219 -3.7498755 9.733037 1.1227703 -0.7405755 -9.767548 5.0004354 -0.3192218 -0.07686761 -2.1752908 -2.4884448 4.320498 0.75270486 -2.8538563 17.900948 10.407437 -2.1497962 11.025866 3.8392868 10.547171 2.2088716 -6.3736224 4.0023446 -7.2030106 -1.7520663 2.8241444 -5.314113 -3.4395938 4.2304955 -6.364913 0.33847484 3.5344498 2.8010807 0.35681018 -4.5155573 1.6263542 3.6998386 -6.7210574 4.102447 -2.6263373 -8.280752 -18.758821 13.684272 3.195207 7.343629 -5.0577683 -10.151978 -4.1901183 1.2638605 3.6251953 -3.008217 3.4049368 3.230796 9.632472 -3.0362723 -1.6574467 -3.4193585 -3.3557272 3.8423011 -0.71028596 -4.0099835 10.307137 0.74777997 -2.1814227 -2.4407525 3.9996886 -2.9989069 -14.002216 -0.59077466 8.685234 5.004882 -1.6114058 -6.489964 2.4265566 4.200778 -10.377917 2.8961353 1.9820504 -2.997156 15.538465 -7.485146 -0.87653804 3.858696 8.79212 9.392392 11.137208 1.3572373 -12.018036 -6.976771 9.374467 -19.526 16.064352 7.61414 -10.018954 6.3168993 2.0273917 1.4015366 -10.93493 13.252826 18.988111 7.231345 7.031587 -5.089916 11.783753 12.666499 -8.871285 -0.5561267 2.0069847 3.8956244 24.555328 -8.343151 -6.434257 13.26473 -9.68041 2.630433 12.58503 -0.31220058 -9.537173 -0.37038177 -0.47559953 7.088232 15.987675 5.5297737 15.077877 -6.0713663 -16.116196 1.5355989 -8.303566 0.6058046 8.100911 -5.5936394 27.445648 7.62128 -12.367862 -1.8340067 9.192462 8.925883 9.295525 -2.5102444 -0.40534085 -0.62692213 12.279449 11.31383 -3.7428687 -1.4011736 -4.925171 6.034163 -12.199838 -1.1214355 2.421841 -3.1154816 -0.9184926 -4.6959214 2.1490648 0.045613848 9.087565 4.843396 3.8707983 6.5493903 -3.8697374 2.6113195 5.2452497 0.14185557 -0.01279369 0.29224136 -0.70372117 -7.5395317 7.9633427 14.530973 5.6201 1.0820806 -2.9414346 2.193508 3.503109 10.847156 -2.4347954 -0.6671716 -7.5256968 -2.3599653 -0.4250368 6.5874267 -3.0909815 -0.20599148 2.4146893 -6.3410454 -1.149389 -6.882443 -5.307039 6.393735 -5.7937 -9.960078 -2.5488255 2.7420537 4.9415345 1.9787802 1.3118808 9.970922 3.2080777 0.3361702 -2.4623404 0.76273227 9.341003 -1.1574054 -11.042037 -5.06228 -1.3743365 -4.3699 -2.0795045 -1.6130383 5.462998 0.77078116 5.7449837 -5.933001 -4.0353174 -1.5155387 1.8110055 5.8002424 -2.4219952 3.6819458 1.6153581 7.546179 1.2034531 -15.47294 -3.5632503 0.7515264 -6.340798 -6.382429 1.3478018 1.8211818 -2.093605 -5.4419417 2.2238297 5.99621 7.105288 2.2778728 2.0361269 -1.2443285 2.53675 8.195318 19.07992 8.279247 3.0282044 -4.4628925 6.906099 3.2056172 -3.9834287 -8.03075 -4.0099673 4.2218003 12.438558 -10.026197 -0.13698685 -5.1240773 13.530594 2.9052405 7.855195 -3.960718 18.866465 -3.2353249 4.3259034 -13.44089 -3.0152512 -4.3492846 9.562995 5.7253885	Beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe(2-) is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of two protons, one from each of its sulfo and carboxy groups. It is a carbohydrate acid derivative anion and an organosulfate oxoanion. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe.
86289102	6.65299 9.099012 -3.4560812 -2.2530124 -5.622987 -3.0779896 -6.4101186 1.5456907 1.3876594 3.518574 10.542815 -8.834635 -0.89745784 13.018654 0.929522 -1.6534337 12.219766 2.9127994 -10.187439 5.087729 -3.167787 -9.1023655 -6.4933567 -1.2695665 -6.304245 -1.0449628 -2.0706038 12.877162 -2.6875167 -6.846053 0.7126431 -2.0657914 1.3903702 8.333739 7.289792 1.6654112 -0.27631423 4.95724 -3.5540762 -3.3503892 -4.2195415 2.9005241 9.748977 -6.7551193 -2.2667558 -1.3133676 5.2879214 -2.8290749 -2.6657062 -0.68019634 9.230887 -6.3417625 3.7453434 4.7040267 -3.0136385 6.494923 -3.1279097 1.257405 -5.1211877 -0.88284934 7.5990305 -2.9907694 -5.518459 11.127929 -3.8301034 -2.1337445 4.4525304 8.493195 -0.569126 -1.1623385 -5.1916695 -1.7634476 -4.239806 -2.742395 3.544884 -5.567483 -0.45867524 12.742739 11.278797 8.937721 -1.1253057 -6.167694 -1.0266441 9.867659 1.7207038 -7.979517 1.6464528 -5.8919606 12.203373 -5.296046 2.297261 -2.173764 -5.093467 0.31389642 -4.2475963 9.651579 1.3919249 1.076441 -7.629877 -1.4916781 -0.581488 -11.285622 -8.160399 -0.058946744 6.7737474 5.4668875 -1.0544057 -10.482236 -3.5311704 8.742091 -7.0801373 1.6005763 1.8997122 -1.6648084 11.345712 -4.4369187 -1.3741802 -4.756041 6.929527 9.532907 2.8035154 0.68659085 -8.753144 -3.1568542 12.411854 -11.867619 12.05531 4.192357 0.29360503 8.749617 1.1479825 -2.7959256 -12.525186 4.3333654 12.147692 5.723777 5.3380857 -0.13161577 6.8113875 11.13723 -1.3450058 -0.8892065 -0.053552277 4.302576 6.2251706 -2.7663991 -9.842109 10.092742 -3.3263106 -1.385539 -0.35879996 -1.4228667 -12.35239 -0.50019467 1.866828 -2.8326237 5.589331 2.7933812 2.157493 -5.5245547 -3.6048577 1.2123022 -9.349079 -1.9514196 -5.411856 -4.0326924 14.391352 6.5173965 -9.8665905 -9.240612 -0.40156102 5.256481 4.99196 -4.357587 -0.65091425 -2.8820517 1.1520224 5.982031 -3.003198 7.0745063 -0.58844155 0.94078636 -8.725062 -2.0027618 3.8257687 -1.5512168 -9.204157 7.5460296 2.3256865 1.80527 9.662494 4.4388514 1.2611642 -5.9057097 -2.2508185 -0.5124167 7.754254 -3.2396057 0.5434261 3.2526097 3.0288432 -3.5080552 4.1190844 8.885593 4.0042524 4.86137 6.7716722 -4.820683 4.932019 6.883164 0.19163005 4.853159 -1.8696272 -3.4292684 7.4611897 -1.3315424 1.421547 -1.760881 -3.3459792 3.2432785 8.619517 -12.335686 -5.7074766 -5.6584835 -4.234669 -8.180136 4.556544 -5.438632 3.343987 0.2175586 1.7119509 6.6735616 5.2395253 -2.1329951 1.4068291 2.0216885 -0.26197627 2.0150828 -0.37206638 -8.006794 -0.8449705 -8.094296 -10.895005 3.2798207 -5.8053594 -5.7387953 4.4029694 6.2089047 -6.6663666 -3.1504927 5.5639224 6.5538187 3.755688 -1.7879163 -4.853268 5.333148 7.0016036 -7.038315 2.4238098 -7.9168367 -4.8973656 -2.5431128 -7.9749484 3.449078 -8.380441 -4.9331694 0.20292334 -0.5302014 6.170324 1.3125361 5.5558724 -2.8582003 -0.6764272 14.5253315 11.506048 -4.3099732 3.253784 5.363502 -4.289437 -6.7913423 -15.723971 -7.783403 -6.9285674 6.0762944 3.9962912 -6.432553 -7.6276402 1.0511875 9.20659 2.2581966 5.7351313 -1.46615 16.48286 -0.18419567 0.82729757 -10.809952 4.153392 -4.2590666 2.2526634 8.270389	Citrinalin B is an indole alkaloid that has been isolated from Penicillium citrinum. It has a role as a Penicillium metabolite. It is an indole alkaloid, a C-nitro compound, a spiro compound, a gamma-lactam, an organic heterohexacyclic compound, a tertiary amino compound, a cyclic ketone and a cyclic ether.
9835049	1.0504646 2.9383047 -3.1358824 -0.9866886 -1.8541161 -6.353249 -3.1201022 1.6176562 0.8050225 2.270643 3.4444156 -5.1290026 -2.0176315 2.4938393 0.12558794 -2.1476605 3.3395114 -0.71342105 -6.782307 5.5574474 -5.0102835 -1.5418162 -4.4530406 -3.3033955 -3.0122616 -1.7194341 -0.022529613 5.538311 -3.152471 -2.4624872 -0.9017913 0.6616555 0.63860905 5.891444 4.370852 0.52135 -0.7684306 1.7136879 0.043559477 -0.41441756 -2.4479432 2.2792065 3.4913685 2.836109 -3.7565339 -0.08603371 2.5713835 -1.6276684 -1.6609128 2.7736907 2.75504 0.11866091 2.0220375 1.1722076 -1.0610026 2.439742 -2.1899056 0.03934169 -3.1683645 -2.2047484 2.2624955 -1.0848397 0.25302288 2.8573046 -5.4274845 1.9249232 1.1580226 2.2676833 0.7973553 1.2120947 0.3935275 1.4973712 -1.4543406 -0.97365004 -0.8662932 -3.7655494 -3.8959877 5.7687726 4.5272546 6.002755 -2.5722501 -4.4490166 -0.71492636 6.4325004 1.4702768 -4.368087 0.18446703 0.6330614 6.7876883 -3.7874625 -0.27075538 -1.1293366 -2.965916 2.9958172 -2.6965504 2.2869205 1.5411447 -3.5637407 -1.5864506 0.90679014 -0.9983927 -1.7644329 -5.8448515 1.1526984 4.11355 -0.41693538 -1.8048334 -3.47585 -3.3379216 4.888408 -4.4253445 0.30977803 1.5172023 -0.16901806 5.5414605 -3.4598866 1.3704306 2.7297785 3.2122571 5.3959785 0.601483 -0.15563595 -4.6836042 -2.670165 2.5732646 -4.013342 7.7661047 2.2620265 -0.40450191 3.1817744 3.6807697 -0.989489 -5.3263664 5.8538365 5.3549037 -0.062449448 5.5419955 0.8153713 4.144735 4.0493293 -1.2096341 -1.0986372 1.0205904 1.698245 6.4860525 -0.3291781 -5.1693377 8.013584 -1.6175222 -0.2615062 3.0525625 -0.8022852 -0.25217995 -2.0966246 0.14792421 0.46009064 4.946378 1.6455046 3.1314113 -1.7047304 -5.557843 -1.1146053 -7.4315696 0.6816373 -2.3659017 -6.2486167 9.953046 2.1687782 -4.755617 -2.6930826 -0.3230523 0.8110625 5.3581076 -0.23669574 0.27744308 -0.61454284 2.2383542 6.2155533 -1.5480636 0.2804613 0.36703876 3.1668184 -2.9656215 0.30802083 2.8264112 0.13177893 0.32594904 0.28310558 1.4197161 1.8658196 6.5729246 3.0254278 3.5394893 -0.3813023 -1.785284 0.9316683 3.4196506 0.11798636 0.5895667 1.4129782 0.26096562 -4.488857 3.1233716 4.286548 2.1290214 3.399201 2.0760634 0.25024018 0.967869 5.8106833 0.88468546 -0.05518785 -0.9972984 1.2645537 3.2006562 2.380273 0.16313437 -2.7185085 -3.0872364 0.29034644 1.8737327 -4.7317166 -3.245812 -0.15176192 -2.7240171 -3.0519812 -1.6316634 -1.1985029 -1.594195 2.4925435 -1.180694 2.1791513 0.523965 1.8232188 0.19758363 1.6064203 3.2603505 1.6053467 -1.4020865 -1.6227064 -0.48706043 -4.709195 -3.7011857 1.1893327 -2.992019 -1.8294164 3.1885512 0.459492 -3.9938781 -1.8801855 4.2026253 2.433616 2.063342 1.8999693 -2.3649065 3.9316285 2.2717144 -5.7932897 0.334332 -1.295583 -1.8916236 -1.3391192 -1.6868172 -0.109869905 -2.8612404 -3.305499 -0.45507917 1.814673 2.553944 2.775873 -1.055742 -1.6921289 -0.5785811 4.2779555 6.4938955 -2.2001035 -0.11078568 -3.5207822 -1.536776 -3.6024973 -4.869831 -3.1455727 -1.8867462 1.4983072 3.7201772 -5.5484776 -1.2222706 -0.65085745 3.9544337 0.5894425 3.786681 -4.3670497 7.539967 -2.721844 0.041207045 -5.5220404 0.47604904 -1.240337 2.3457808 3.108269	Avibactam is a member of the class of azabicycloalkanes that is (2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide in which the amino hydrogen at position 6 is replaced by a sulfooxy group. Used (in the form of its sodium salt) in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis. It has a role as an antibacterial drug, an antimicrobial agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a monocarboxylic acid amide, a member of ureas, an azabicycloalkane and a hydroxylamine O-sulfonic acid. It is a conjugate acid of an avibactam(1-).
15346742	4.1929173 10.52462 -4.056943 -2.7120612 -2.6963108 -3.7575514 -9.497769 3.0391793 -7.9672837 3.9860268 4.8048964 -4.7349377 -1.7029532 6.1790648 -0.8137682 1.0721374 7.9451985 3.6820035 -4.5098186 5.2402983 -6.822293 0.5947617 -6.1572504 -6.5773253 -1.8223951 1.027858 -0.25992173 9.450003 -2.4610023 -2.4734092 -0.13571618 0.5239111 3.6561234 5.2630954 3.479689 0.44407526 3.4740882 -0.1980192 -2.2637873 -1.3644795 -4.8130374 2.946397 5.278229 -2.497732 -0.61263806 -3.1192598 6.0391 -5.5433407 -3.7934494 1.5394807 6.9450912 -0.3380842 2.6343331 0.32501334 -2.792259 2.3314881 -2.5124526 -2.8773258 -7.4510436 0.8628005 4.1295753 -1.4743413 -2.1930146 5.311035 -0.36345905 2.3222575 -1.0726783 3.5280142 1.5827196 -0.398515 -1.9256886 5.780714 -1.8143656 -2.6060784 1.7676997 -4.368482 -3.585084 11.049749 7.59587 6.945912 -1.1827089 -7.35705 1.3469701 4.9536777 2.1157715 -5.510813 3.2161667 -3.9740646 14.250672 -6.049348 -0.6049908 -6.9985695 -2.7602587 3.9237776 -5.032477 7.3655176 -4.354657 -1.8529518 -6.3246603 -0.56220967 -2.412059 -10.284589 -8.978783 -4.246365 8.452548 2.046981 -2.5735292 -6.937285 -1.2528222 5.1648974 -2.5452263 -4.1434307 -2.508857 -0.5123324 11.419011 -8.147144 1.8566766 -0.07097 4.1143756 7.313212 -0.6410043 -1.2162513 -7.255725 -2.7457955 11.078141 -9.625888 9.885502 6.0152273 2.3889005 6.9053497 5.4419613 1.478035 -12.669806 8.581957 11.356954 3.285539 2.2479212 -3.3100088 0.62316287 8.341298 -0.7538511 -2.3560622 3.024174 9.011226 7.551084 -3.6483626 -3.2162502 7.3305135 -5.437195 2.6122444 4.1918335 -2.2260728 -10.016319 -0.7009476 -1.1959035 -3.9729147 5.817047 -0.47992533 3.1844645 -9.349274 -3.8402057 -0.7754154 -10.55425 -4.5675087 -0.48180568 -6.160249 13.11879 4.8988123 -4.39422 -6.034053 -5.6697326 -2.3520522 7.2568717 -2.9694405 2.5531714 -3.1605027 -1.1154721 4.7507243 -5.8088946 3.270729 7.409114 0.5623338 -8.198063 0.38225326 6.3117766 -1.8145721 -2.2454789 2.0153806 -2.39734 1.4142036 9.093257 -0.6480799 5.2648478 -3.5292141 -8.660291 -0.88090825 5.740607 -1.0615858 -2.0401402 1.0535825 3.656008 -8.836542 2.9950032 6.548034 3.4590185 5.588474 3.0599115 -1.2192595 2.2044394 8.08227 2.4449599 3.9448154 1.5413046 -0.19406006 9.53427 0.9393625 -0.050910905 -4.888944 -4.782552 -0.109039366 8.302478 -9.99269 -6.534436 -7.789148 -5.7797136 -2.9582434 4.58151 -4.5745845 -1.329293 -1.0874285 -2.7192433 3.6915476 5.119565 -0.70298827 -1.1428685 2.2748456 -3.4455082 2.879206 2.6606927 -4.6645875 0.4038493 -9.021544 -10.208976 2.104662 -5.971888 -4.0066743 5.0689282 3.3269293 -5.015298 2.441934 7.7440796 7.5057335 4.949547 -0.8532047 -6.4879074 4.7949247 6.802121 -8.563224 0.63032883 -7.7770386 -8.0097685 -0.7762709 -6.460345 5.2081604 -11.477249 -3.6600919 -5.187368 -0.57959676 4.44126 6.8074927 0.8507545 -1.3288147 -0.49307546 7.7429852 10.930447 -7.878931 -1.8121864 0.7281448 -5.335552 -2.6435826 -13.202056 -7.4563375 -7.5613794 5.997568 3.1155221 -7.8956194 0.39463353 -3.1614854 7.3793287 -0.3574103 0.92064327 -1.8609948 10.088115 -0.61521274 1.0018046 -7.84843 3.28193 -3.642463 -1.35411 6.634262	Celafurine is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a furan-3-carbonyl group. It is an azamacrocycle, a lactam, a spermidine alkaloid and a member of furans.
91828206	-8.006049 22.348381 11.597711 -3.4378538 3.1973524 -59.764442 6.597003 0.951561 32.995285 11.865423 -0.95428807 -17.27416 -26.820532 16.033388 13.075099 -9.344531 13.969036 -24.387363 -71.85189 34.675617 -18.930079 -46.45378 -32.58652 -17.223001 -27.105696 8.191221 8.377047 16.913645 3.1417046 -20.397736 6.348563 -6.520153 10.455034 27.660282 49.54757 2.4656332 -14.814922 31.643547 8.032298 3.656437 -33.372612 12.217756 -6.23937 4.1228766 -12.521026 0.89319587 -2.8880389 20.982534 -4.8232884 61.73145 22.44497 -7.395279 28.315706 5.063456 45.52018 0.44947523 -10.2061615 27.65576 -10.211914 -7.731794 12.504105 -22.581497 5.727408 17.50829 -19.915527 1.8485698 14.176795 12.561087 -2.6338816 -20.962803 3.0675375 15.565866 -31.291029 13.0034075 -1.047306 -18.2806 -49.367332 32.727955 -4.044081 9.449037 -29.688929 -23.410578 -16.016054 10.091816 17.713743 -8.240913 25.457237 9.904836 24.192589 -10.043403 -4.1948714 -0.44330513 -1.084598 12.959269 -5.360939 -13.097341 26.107935 7.461993 -1.4724052 -10.424255 28.685942 -0.6180702 -40.522556 -3.1692462 24.935165 10.209107 -3.0952277 3.6459105 4.4947166 15.373432 -21.884918 16.254715 8.919811 -5.3611717 41.74671 -27.379284 -11.104582 16.125826 30.385805 24.24005 27.278572 8.627894 -36.024395 -11.214198 19.002958 -57.27916 49.267574 25.948177 -35.71389 23.820597 3.0446582 12.893813 -35.943436 48.360416 63.381042 12.185583 14.23576 -9.509894 48.675766 38.11741 -22.850386 -0.0020226613 10.686847 14.138153 67.305405 -25.231283 -23.537504 49.239025 -37.273052 7.280393 27.574768 11.2476635 -29.393072 11.829767 -0.8149834 18.778183 55.39537 30.609617 58.164375 -13.656363 -55.35789 2.375928 -25.948132 -3.6263793 17.927984 -10.643081 84.21738 23.36512 -31.376226 0.14562777 22.11388 32.349266 25.713436 -7.5907984 -8.881427 2.0620675 42.179512 37.32979 -11.316529 -8.435297 -28.46232 5.1270237 -30.727901 1.2112546 6.4609966 -8.775552 8.041547 -24.416069 10.730336 -2.163479 22.758154 17.409166 8.23394 17.088852 1.2148098 22.095922 5.2470675 4.2852826 6.615947 5.2293553 -1.6860256 -5.978414 16.345087 39.38375 14.686548 -4.1718774 -5.458035 1.7662096 -0.2220477 24.424852 7.21438 -7.4662123 -21.624725 -11.076901 -13.572335 24.974915 -9.860291 0.013134316 16.437435 -17.42969 -6.9990063 -0.5594486 -3.8658917 28.467041 -15.319412 -26.817995 -30.308006 9.431808 10.59054 15.452098 0.07774386 8.582466 5.309613 2.7324967 -5.9687653 5.060632 33.71502 -2.2173116 -39.52053 -18.37811 -8.276022 -4.808043 -1.4504163 -7.466025 25.275072 5.1926327 3.3433805 -21.989603 -8.736199 -5.304775 12.452997 10.977212 -18.350536 16.873384 17.402122 25.56861 2.6946626 -44.61146 -18.473057 9.833205 -20.400423 -21.162798 7.6783504 -3.8350163 7.630842 -12.483465 22.720158 16.591652 30.027597 -7.4224105 1.0560079 3.2696412 6.0196652 3.8371708 45.754704 40.96362 -5.3399353 -20.824047 20.686584 17.56601 0.1380237 -9.591505 6.607748 0.72066367 30.568798 -26.322035 -15.406381 -11.1483555 35.384247 8.395023 18.48548 -19.059916 51.594658 -5.414084 13.203263 -44.636097 -7.068333 -10.271309 25.594505 13.279744	N(4)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc} is a glucosaminoglycan consisting of L-asparagine having the heptasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc attached at the N(4)-position It is a N(4)-glycosyl-L-asparagine, a glucosamine oligosaccharide and a glucosaminoglycan. It derives from an alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc.
86583396	0.96199495 2.199185 -1.1286218 -1.04338 -0.5982899 -4.872594 -1.583765 0.52049243 0.78470725 1.2054503 0.8338762 -3.9957645 -2.2140718 2.6846352 -1.2256367 -0.10601702 1.6909442 -1.5424712 -8.437065 4.2913885 -3.7913752 -5.4120636 -5.5029883 -2.4605043 -3.861098 2.5313346 0.09735899 3.653054 -0.09331697 -2.78966 1.8327967 -1.0381052 1.6632053 3.3918402 6.0613575 -0.25182146 -1.9435496 3.246256 -0.5091226 1.6890073 -4.848526 0.986131 1.2941428 1.4752316 -2.4176643 -0.7638008 0.9685971 0.47417575 -1.5685514 4.453955 3.1135225 -0.91244906 0.6894672 0.70021695 3.0019393 1.2627388 0.3209565 2.758639 -1.0336787 -0.49016535 0.56261814 -3.5449536 1.06208 5.888205 -2.9485292 0.5067395 2.2418923 2.9660919 0.22810432 -1.923929 -0.029057384 2.509018 -2.6531937 -0.20979759 1.5178084 -2.2195325 -2.7352521 3.5861905 0.33943683 2.5616453 -4.7243557 -2.3441265 -0.41149884 2.5431182 2.1006033 -3.1672568 2.0872133 0.23519242 3.4937406 -1.4263704 0.7125654 -0.059063613 -0.924015 1.7328445 -2.1034477 0.67056 0.1525719 -0.7745682 -1.3810455 -1.5633454 2.7125478 -0.13171227 -4.7034445 -0.895205 2.825075 0.865761 -1.4379537 -0.287422 -1.6726179 1.6963931 -1.1218885 -0.7182505 0.81099486 0.111751355 4.113246 -3.4862485 0.052533016 1.8742788 4.8961205 2.8858619 0.68744475 1.4210643 -4.982573 -2.0321045 2.781707 -5.878824 6.06687 3.6206765 -3.224119 1.6990595 2.6333728 1.9141145 -5.5362797 3.8913457 7.541002 0.46174622 2.3842468 1.2867101 5.8777223 2.8133512 -1.2144479 -0.26931128 1.0453223 2.9858205 5.0392265 -2.3057084 -2.9783266 5.6052136 -3.5323083 1.0007141 1.4642775 0.8613225 -4.4708295 0.9316591 1.2538148 0.90033937 6.70701 3.052002 4.0064344 -2.2795415 -6.648538 0.2232148 -3.511896 -2.1458645 -1.7072034 -3.493552 8.708562 3.056418 -2.4008224 -1.2008748 -0.78586745 2.4315858 2.7015927 -0.2807312 -2.1907835 -0.27546686 5.359692 5.074758 -2.6228986 -1.1259382 -0.81209755 0.5981607 -5.3165717 0.28307754 3.3137755 0.50328326 1.4891554 -3.3533592 3.160292 0.7049165 3.6402647 3.2666295 2.194963 -2.2173412 -1.054166 3.0499692 1.2080601 0.93414474 1.956312 0.31138265 -0.72212905 -0.8901477 2.1233892 3.7656758 2.9278665 -0.13553232 1.3536357 -0.7111168 0.8957995 2.8332767 1.9713466 -1.3272994 -2.015173 -1.294558 0.12101759 2.8962922 -0.5368242 -1.9838747 1.7670168 -1.394151 -0.14219457 -1.4488828 -2.0960445 3.7177722 -3.668936 -2.5374737 -4.7398543 -0.41299397 -2.2186785 2.3541825 0.7819936 0.26144746 0.17633535 1.3753932 0.044766918 0.9498216 3.307096 0.2964734 -1.7582297 -2.4894385 -1.7813561 -2.78312 -1.9803859 0.99826694 1.8761234 -1.3520805 -0.16069111 -0.7478874 -2.1841624 -1.7766783 4.626801 2.0660741 -2.5382226 2.8697057 0.65148497 3.3259757 3.1939569 -5.2622433 -1.6174035 1.5278709 -3.27312 -2.0124938 -0.0981254 -0.39067563 -0.7300789 -1.42731 2.8609982 -0.5570572 5.0316753 0.04066637 -1.8269703 -0.4366729 0.50248986 0.78189516 5.981585 1.3864739 -0.0240887 -2.7557545 -1.3883481 -1.3689957 -3.4662254 -2.8829975 0.45765853 0.95368266 2.792258 -4.5152597 -3.223517 -1.7901579 4.3639107 0.2549291 3.0411723 -3.3199089 6.8398137 -1.7902311 -0.74363744 -6.4694853 1.0241696 -2.0800195 1.6486051 3.2763116	L-dihydroanticapsin is an L-alanine derivative in which one of the methyl hydrogens of L-alanine is replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl group. It has a role as a bacterial metabolite. It is a L-alanine derivative, an epoxide, a non-proteinogenic L-alpha-amino acid, an oxabicycloalkane and a secondary alcohol. It is a tautomer of a L-dihydroanticapsin zwitterion.
15386024	0.48132685 3.1874003 -0.0067490153 -1.6542797 -2.8817832 -4.322426 -0.445209 1.449847 -3.0360484 3.071848 2.5550654 -3.1284451 2.0064878 -1.1548808 0.17164028 -1.8793486 2.2364192 1.0667938 -4.7124486 2.777818 -0.82058865 -3.521126 -0.8282711 -5.1370153 -2.2090664 1.7002558 2.0185108 4.378261 -2.4093928 -3.9028478 -2.1313028 -2.2260368 0.3504909 3.2960422 3.2769942 4.2485843 -0.54629827 4.113107 1.1239357 5.483773 -1.7791903 -0.056379944 0.24545985 0.08268547 -3.9450026 1.8673291 0.41086197 0.3600288 -2.6016834 1.3382576 4.120575 1.9930149 1.7608858 3.55441 2.1421072 -0.037027545 -0.4192296 0.086811304 0.7744729 -1.5397782 0.62055916 -3.6497319 -0.0412085 3.8138142 -2.5418808 1.8041614 2.0222335 1.0609964 1.6405758 -1.7701055 3.180638 2.381176 -3.102501 -0.231123 -0.9486213 -1.2774863 -3.1812282 1.3296595 1.1372938 1.9588475 -2.2170374 -2.9192345 0.18420276 3.5083988 2.2652879 -2.1946497 -2.256429 1.4112507 2.2053156 -1.6706817 -0.025838487 1.0813452 2.2824516 2.3740418 -1.4585687 0.27696806 0.72829443 -2.1277587 -2.3618715 -0.6476041 2.1134012 -0.89456385 -3.2280786 -2.544211 -2.3456056 -0.21210352 -2.3443909 -0.094487585 0.7066947 3.172016 -0.47667578 -0.506339 -4.584417 -1.5233545 -0.40145278 0.123448685 -0.22486621 3.6579225 1.4051582 3.5238576 2.0100548 -0.22530246 -0.30040488 -1.2667887 1.8096683 -4.1111884 4.424207 5.1153774 -2.1610963 2.2867935 3.5014658 -0.8992732 -3.6049309 1.5164332 3.390591 -0.084291145 0.6002064 -0.12159175 7.370854 1.3561966 -0.35349602 0.14942762 -0.1859572 3.5767572 4.9271755 -6.7649813 -2.3270361 3.3594127 -0.9305065 0.536638 -0.005736381 -1.314106 -4.2661357 -0.11649984 0.8279953 1.3669271 3.56176 2.832948 5.118754 -1.2392132 -6.514663 2.3139246 -0.08284087 -2.200734 1.10702 -2.4425848 4.9065695 3.9024382 -3.1864147 1.0989485 -0.5337586 2.388651 2.332367 1.0234267 0.15468286 0.522496 5.790912 3.3920438 -2.0402803 -2.6099436 2.3423822 -1.464603 -4.4287896 0.9275936 2.3944426 1.0991148 -4.0192513 -0.20676145 1.024374 1.6702218 3.764589 3.802231 2.633287 -1.5303422 -0.643798 2.641041 4.4762826 1.7670876 1.8407526 -0.6736506 -3.6219478 -0.06851163 0.820661 2.21748 -0.508855 -2.1084716 2.5999281 -0.75131214 2.76327 1.2795984 1.043612 1.5496366 2.61411 -2.6353683 4.9853334 -1.4234039 -2.936551 -3.4155533 4.1496763 -0.6061713 -0.9408918 4.758968 -3.764729 2.8920767 -6.166661 1.7993162 -1.8962066 2.4046564 -2.7619553 1.7382894 2.0911891 1.7107282 -2.3222666 -2.0709805 0.74439967 0.11781962 2.9923549 -1.5848743 -3.8268502 -2.2264373 -0.1165553 0.2482255 -0.8649805 -0.23365596 0.2275922 -2.6158671 -1.0058677 0.20537959 -3.1641989 1.5209293 5.074115 1.1306844 -1.9861083 1.2184639 0.05160465 -1.2722495 4.518071 -1.4038045 -1.524553 -2.6250796 0.8953015 -4.7735057 -1.3152155 -2.0866911 -1.200734 0.7218454 3.6234617 -0.9523804 2.575561 -2.6927168 -2.5076444 1.6468415 2.2575762 3.266188 0.8630071 2.2159343 -1.8335112 -0.7216764 -0.679551 -1.8835859 -3.5142374 2.5631888 0.8889189 -0.7984465 1.3762376 0.556794 0.8570058 0.1753296 2.2597392 1.3175254 4.8106093 -1.4582213 1.692018 -1.0268158 0.49733937 -1.6057346 1.2642108 -0.12682968 3.641237 2.1632712	2-oxohept-4-ene-1,7-dioic acid is an oxo dicarboxylic acid that is 2-oxohept-4-ene in which the two terminal methyl groups are replaced by carboxy groups. It is an oxo dicarboxylic acid and an olefinic compound. It is a conjugate acid of a 2-oxohept-4-ene-1,7-dioate. It is a tautomer of a 2-hydroxyhepta-2,4-dienedioic acid.
4641	-2.2892606 5.015243 -3.9369595 -2.0913067 1.4737172 -7.024958 -7.39961 4.1870475 -4.9815555 4.0519743 5.1202817 -8.168528 1.001776 6.3526692 1.2576947 -3.069007 2.6464608 3.0964537 -8.922467 2.9324965 -4.4794035 -1.257971 -1.2192806 -7.2525034 1.6763678 -1.0476041 -0.08002136 7.6566286 -4.0955067 -6.6428585 -1.8631555 -3.6355667 1.4861571 3.731518 -0.011041824 4.039532 2.2668798 1.9595573 -2.0112677 1.1928691 -2.5608103 1.6886656 4.4862437 -2.6430717 -5.9118176 -2.739705 7.2786 -2.6059105 -0.42309466 1.9773313 7.680886 2.465611 3.5052016 2.8250437 -4.658807 -2.3330238 -3.3673747 -6.7435 -4.540569 -0.7801439 0.8113655 -1.7608238 -0.849132 3.0060391 0.23756 1.431184 -0.5192755 0.8040995 -1.0871776 3.710159 -0.14546785 1.2682228 -1.1422942 1.9632194 -0.5095156 -3.1665313 -2.6159863 6.9964194 6.1450205 6.5384274 2.2392905 -4.5339046 2.4052234 2.8412042 -2.6452522 -1.3693583 4.5348234 -1.4520555 9.942473 -5.6822305 -0.84624046 -4.579662 1.4609001 1.183676 -1.4399657 2.695395 -0.3418252 0.20380127 -5.4145164 1.2311733 -3.8803406 -2.28284 -7.059377 -0.5280305 4.001175 1.8740207 1.3268182 -4.3077507 -0.28196615 4.556131 -2.0738394 -4.839152 -6.8799405 -3.918487 6.7809806 -2.851313 4.5352077 1.5546498 1.8472385 6.1804166 0.8972464 -1.893859 -6.412895 -1.9364202 7.9444265 -7.1540365 6.1281385 6.738762 2.592682 3.6465096 7.65587 -0.6180596 -7.9665356 2.6624558 7.905156 1.8884388 0.34194496 -1.5819619 1.3323585 5.557421 -2.059752 -0.7445283 0.1126809 4.200018 12.421591 -4.511476 -2.2947373 4.911026 -5.4057407 0.9793639 10.407597 -6.409343 -12.941671 1.6444135 -3.5497797 -0.9216081 4.1602206 1.2651811 2.891861 -7.372683 -2.9882052 -0.9103862 -8.731436 -3.599948 5.532726 -4.346542 13.424395 5.416617 -5.5811906 -4.165092 -0.27362606 -0.425134 8.6063 0.15280357 2.5880835 -4.5083504 5.407704 2.0800183 -7.311946 0.71905327 7.370796 0.6862486 -6.1245236 -2.4019618 4.848539 -0.63898396 -6.0619226 4.5001073 -1.30128 1.3554153 7.419375 -0.7827745 -0.14220606 -1.54207 -5.7269316 -0.0035360456 3.4342356 1.2513381 -0.13203318 0.84180456 -0.15451032 -12.459075 0.5700377 3.5247726 1.3092902 1.3032222 2.3778439 -4.923823 5.8878 2.5498357 1.0447373 5.6280007 4.2281194 2.0645006 3.8429098 1.5 -3.3582973 1.110251 -1.8445214 -5.2170725 2.7813375 -10.129938 -6.799939 -2.7143197 -11.553295 -0.05133412 4.613702 -3.7057471 -1.7476501 -3.0112743 2.836546 7.8301134 2.3733206 -1.6547399 -3.5582123 -0.11632825 -0.35399818 0.57533693 0.78994834 -2.1454363 -0.6843789 -6.8937845 -4.6295447 0.08294605 -0.7501021 -2.5383303 4.616204 -0.027112653 -6.054367 3.1767817 6.0973864 8.346494 2.1089876 -0.9556011 -5.2928605 0.63403803 4.490039 -5.082694 -2.2675931 -6.736017 -0.4855466 -3.7114847 -7.6181912 1.8588669 -6.2026057 -1.5965984 -2.7275026 0.13951623 2.4411824 5.485366 2.8490622 -4.2851067 0.008073032 7.6679864 9.216613 -3.472667 2.12673 3.4744425 -0.7561911 -2.586598 -8.663704 -7.361728 -5.973683 6.334021 5.2887464 -2.0995004 3.8422904 -1.0792495 6.2295117 1.4982638 1.5712342 1.1910899 9.282247 -3.0329447 2.6662788 -6.4561043 3.528479 0.33188128 0.1867609 5.7565312	Oxyphenbutazone is a metabolite of phenylbutazone obtained by hydroxylation at position 4 of one of the phenyl rings. Commonly used (as its hydrate) to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a gout suppressant, a drug metabolite, a xenobiotic metabolite, an antineoplastic agent and an antimicrobial agent. It is a member of pyrazolidines and a member of phenols. It derives from a phenylbutazone.
441371	-1.9520364 9.16914 -3.4830265 -5.552509 -6.045325 -18.303467 -0.08512655 1.7912791 6.698855 13.863944 13.173765 -12.14725 -11.044217 18.131071 8.840644 -4.8122835 16.290121 -5.359358 -42.769764 14.081072 -12.889831 -30.032085 -12.838837 -6.3132486 -14.541316 7.0869517 -2.8494918 22.547241 -1.1187422 -19.998787 8.87221 -7.9807496 -6.9878635 21.881313 32.33426 1.9275608 -13.5903225 28.45525 -10.486788 -2.4901893 -15.080603 8.701328 6.635959 -11.926978 -9.225472 -8.942162 -1.8186206 3.4313052 2.8386457 28.920017 16.619314 -10.155805 20.47648 3.9372995 16.516768 7.716522 -10.043414 12.058834 -10.653855 -3.4412246 6.461373 -13.026085 -1.7285074 35.04191 -7.534092 -3.354493 10.03668 8.852627 6.547703 -10.122649 -11.127024 -1.3921418 -24.47651 8.198145 3.7218242 -7.8190145 -20.289394 25.2301 7.3764143 14.946532 -17.000227 -2.2761767 -1.2282684 17.296633 8.320573 -8.908654 10.412374 -5.293799 27.589233 -12.354332 0.5563187 10.457865 -2.9542854 1.3977494 -7.779725 5.026581 9.233415 6.362385 11.906517 -4.0327835 11.969275 -12.356473 -18.794294 4.1866813 8.811528 15.314823 -1.9711328 -15.382938 -6.359233 19.227684 -21.619524 9.660946 -4.550869 -9.846424 21.881714 -10.6899805 1.0539461 10.096809 14.180741 17.909407 16.072798 10.391409 -15.251464 -4.1345105 19.62083 -41.624386 32.608494 11.520087 -11.580222 21.481657 14.434401 -3.6337242 -28.220968 27.21136 33.020576 7.7674136 15.286981 2.0958858 27.057226 22.633968 -15.831211 -0.9451945 -8.781757 2.2319899 23.954418 -16.555233 -15.09533 25.169268 -22.379417 -0.67363286 4.6723676 2.6405034 -23.246006 7.8425655 -4.3663983 -0.13973774 25.674543 13.662438 29.754583 -15.371102 -26.444717 3.7833388 -18.693121 -2.8237264 5.2895565 -0.67255956 39.63267 24.906414 -28.946108 -0.19047385 18.59531 29.857275 5.7861495 6.0614977 -12.34998 -7.136616 19.00836 22.834198 -12.224302 -7.859082 -14.705745 6.968245 -20.554228 1.9096254 7.8430414 -6.0983067 -9.072909 4.741654 8.091477 4.17746 9.553342 18.549728 3.9547276 6.680125 12.03513 -2.9305363 11.911287 3.0061703 4.9109945 11.87546 -0.7127147 -4.3227854 11.065714 25.12894 9.273588 -0.552753 2.878372 2.4263864 0.6804969 12.621333 -2.1121786 -6.153028 -0.8816284 -19.216694 0.6003902 9.625217 0.053795546 1.1583875 2.746432 -3.8608794 -5.3936915 -6.3793674 -7.3262 11.918983 -19.045519 -13.746234 -15.093292 5.9354634 1.8004674 9.609075 5.968391 7.1893106 1.1589481 -4.303636 -3.7711015 3.9535043 16.283684 -3.5925152 -22.373098 -14.706097 -6.545244 -0.991417 -2.7973595 0.07675521 2.889697 0.23508021 6.5510707 -4.994878 -8.008767 -10.300995 12.047597 0.68543535 -8.1533985 13.507212 6.066451 8.774436 9.023899 -20.041483 -6.106689 2.9855425 -12.879393 -4.8854003 -8.156897 -8.610767 0.8728634 -4.4604506 6.095979 -2.7371013 17.957212 0.0026462376 0.5461882 -15.629164 0.96273243 8.268408 17.165564 8.320074 -5.7321014 -4.9466915 11.035306 -4.5566807 -20.850246 -9.836483 -4.715512 14.170351 13.411737 -12.137233 -7.0356555 -7.279169 24.686321 12.089828 9.548168 -14.165163 33.696796 -1.9742099 -2.4714327 -31.610844 3.1915483 -7.2487135 9.25974 16.169193	Erythromycin estolate is an aminoglycoside sulfate salt and an erythromycin derivative. It has a role as an enzyme inhibitor. It contains an erythromycin A 2'-propanoate.
129626619	3.6648486 7.7200265 1.786794 -4.6393366 -1.9078783 -6.8902793 -5.343576 2.6325605 -6.3868823 5.673534 8.825178 -6.235552 1.7926667 1.6201475 0.45617792 -4.457463 3.0069287 3.9527059 -12.47843 2.7756553 -3.397109 -4.6433144 -2.4240534 -8.977236 -5.2375646 6.585223 2.458791 10.525447 -3.9297798 -6.8244295 0.10301158 -6.395738 -2.4768467 5.76924 12.244395 5.313927 -1.6098382 9.246543 -1.3808627 5.503947 -1.0933819 -6.55209 -0.05365659 -0.8355434 -8.285288 2.0103579 -0.86470056 2.1656883 -2.7769456 5.7110586 7.8686576 3.7024605 7.201783 5.945796 3.7392163 -4.0751066 0.20136626 0.78906924 -0.19906162 -3.4133775 1.1554651 -9.190082 -0.5054902 10.65506 2.6446896 -0.1604853 3.1906266 0.23746204 4.5468917 -8.720316 3.4548984 0.23532043 -5.232444 1.3461335 -1.3812933 1.6901615 -4.312622 7.3966 2.1301436 2.2597876 -5.0431232 -1.767528 1.726612 8.240489 2.5746303 -1.4038037 0.5298684 1.0375853 8.842183 -6.8814807 1.4706196 3.442141 5.7800384 -1.994432 -1.9967284 0.086485386 0.6314815 0.6084161 1.5729014 2.6248875 4.9496727 0.31142825 -6.3234515 -1.9610184 -5.22088 5.256331 -0.617112 1.0180871 3.7685626 6.936129 -4.7899666 1.5491052 -9.156425 -3.9837718 1.7906438 0.46396345 -5.7676907 5.151302 7.0995703 8.6269245 12.253967 1.1580762 -0.6171019 -0.029996485 7.1292663 -17.003368 9.260836 11.910037 -4.571897 8.104378 8.991728 -5.844575 -5.6160407 4.017421 9.406114 -3.3601325 3.964374 0.74252224 12.125614 4.1410165 -2.9159002 -0.12100883 2.318242 6.2230253 9.62044 -13.142549 -3.6849604 9.908535 -6.8451443 -0.41217825 -0.21857002 -0.4963437 -9.916689 1.8964202 -2.0021348 1.8208487 3.5228806 8.895052 13.148404 -3.3107307 -11.624747 4.788954 -2.471094 -5.681535 8.0089855 -0.34789917 5.496813 8.4936075 -4.0749984 5.3392406 0.63705635 7.673147 0.17310232 1.886297 -2.0296102 1.8297703 11.503337 5.2829556 -5.3791404 -6.40098 -0.026691884 2.4924884 -5.9575214 0.8484528 6.42305 1.8240165 -2.8098404 -1.8651979 4.8993893 6.741444 2.9085507 10.412124 -0.012840718 -0.43375605 1.2449104 5.439058 5.039966 4.3176084 5.051052 1.58631 -1.679657 1.2345021 2.8070192 2.9480681 3.6934054 -4.7321596 0.55527246 -3.8127642 2.0018568 -0.9629786 -2.0179365 0.6187273 4.545906 -8.41225 2.6648786 -1.8956064 -0.9568385 -6.254351 5.377728 -3.875877 -2.638185 6.293983 -4.832906 5.3884697 -15.094748 2.2718573 -7.244531 -0.6666969 -4.815195 5.4891853 2.7626977 1.4375228 -0.78808194 -4.4101543 3.4262528 -0.8182289 10.673321 -2.5222316 -7.636602 -5.890298 -1.8650341 -1.8675342 0.74359554 -2.4922585 2.96023 3.5208142 -0.69630724 -0.56819195 -4.4254026 8.226069 8.78473 2.0519516 -2.3098435 3.5189393 4.1012836 -2.4321995 8.679968 -4.406716 -8.468705 -5.148835 3.4416578 -5.104986 -2.1805298 -3.2504792 2.4625065 1.6955159 5.6549067 -3.6967564 8.680322 -2.5617893 -4.270401 -1.4335351 1.0551404 1.9818732 1.3914219 11.9970665 0.39469343 -0.3163274 5.919625 -3.1971526 -5.5443835 4.007686 -2.1443295 1.1771111 8.119833 4.614427 -1.1420835 -3.9923975 8.100115 5.9572167 6.3335595 1.2988302 7.4107866 -2.1344411 3.1827164 -4.7791014 1.7521025 0.260336 2.0704904 3.2771108	13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate(1-) is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate that is the conjugate base of 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid.
107713	-0.6072431 5.897414 -5.1870856 -4.092066 -7.582349 -6.3110585 -8.700854 0.7337183 1.0723305 7.3518996 12.287911 -10.221278 -1.5788921 15.823971 4.3452764 -2.046169 13.175385 -0.1517315 -17.459051 3.6337264 -1.1406927 -7.327515 -9.786218 -7.010664 -5.384108 -3.0611556 1.2612491 20.083193 -3.753581 -7.52437 1.2534093 -1.8290715 3.052939 7.418924 10.668315 1.834827 -0.32055238 4.6993833 -1.9900717 -5.815489 0.037402183 6.4956856 6.689051 -7.513108 -3.1993291 -3.8817165 5.4271755 -3.5592625 1.522335 4.709344 10.570638 -7.956952 7.615133 6.0660143 -0.5095713 4.3591475 -6.925469 -1.4214962 -7.021769 -6.6526504 5.5063725 -2.8600073 -4.265895 15.106224 -7.121377 -1.7310665 4.4971795 1.9013965 2.8766763 1.6770073 -1.6858574 2.7603211 -8.033778 0.27674118 1.666852 -3.080764 -8.748632 15.357043 10.166235 6.9360976 -5.419208 -5.5337095 -1.2127476 9.63456 2.212719 -5.860459 2.8915272 -6.866147 16.327389 -9.139729 -0.9507066 -3.8802552 2.0785007 1.9833369 -4.6492863 7.213341 2.8514755 0.58986676 -3.1615481 -2.5371957 1.5418245 -10.864808 -12.434126 -0.60736847 7.8963 6.3456564 -1.3845586 -10.368195 -2.5485723 10.379104 -5.2590547 -0.29306498 -5.5729866 -5.1415143 13.225594 -9.026342 -1.5332124 2.798969 9.176169 12.292246 1.7613264 1.5632536 -2.4381618 2.4994104 11.034075 -17.879961 15.356498 8.916714 -3.681335 10.723491 4.5355725 0.5152433 -17.724924 9.443373 17.981495 3.0486045 3.897159 3.4830885 12.016047 15.396567 -4.7581353 -2.6661685 -1.7148135 8.127011 12.286609 -12.332865 -7.916193 10.302522 -9.638902 -0.20425214 1.4691689 -1.4391153 -19.062328 4.5339584 2.7685475 -1.6441497 8.16954 8.19056 10.3666725 -11.453639 -12.585511 1.0622926 -11.171141 -7.068091 -1.0896691 -7.4339857 18.89047 11.468438 -12.009859 -4.768364 1.1479766 7.1627374 8.413641 -1.6450212 -2.681593 -5.153425 5.6935263 10.997398 -5.163108 4.107383 0.21436009 1.8837254 -11.904629 -3.4320729 7.94814 -2.6189008 -8.208724 4.837918 -0.09630683 0.76982856 9.905315 3.6021154 5.0050874 -4.503688 -0.065635666 2.0357459 8.294162 -2.8627276 2.0496786 6.111327 6.9501214 -4.1646795 2.3240952 8.233112 4.5445704 4.1749644 5.0380287 -7.776498 4.55875 4.607947 -0.97738296 3.2218654 -0.70057714 -4.250876 7.896137 3.7142398 4.431218 0.07649278 -2.8627129 0.89693445 7.5461984 -9.922172 -7.0383043 -2.668873 -10.346383 -2.402726 1.525332 -3.9882052 -0.36290988 2.1212 2.4062366 6.2823887 2.8053117 -3.4059875 -0.3514836 0.93929 -0.27004567 -0.37385407 -6.10802 -10.695999 -0.4350684 -6.5763273 -7.8511796 -1.0845456 -4.5190287 -1.653656 3.1194556 3.2044826 -7.8185835 -0.5995388 6.8748217 5.7535577 4.58683 1.1442578 -3.3741548 3.5021327 4.7947993 -10.164054 -0.2980673 -6.3386245 -6.8989143 -6.9936066 -10.005541 2.7121894 -10.040264 0.17323062 -0.8442217 3.269035 5.463294 3.2705364 1.9413397 -7.7273126 -1.0788857 13.9171915 14.244143 -2.0191708 1.4320095 4.313987 -2.457881 -5.170218 -19.295319 -2.6035118 -11.187942 6.085032 4.6469073 -7.9557757 -5.004381 0.22219314 13.116484 5.2321644 6.32048 -1.8068613 20.59721 -1.4074948 0.62319297 -13.874647 2.2573762 -0.57109654 2.4987476 8.598612	Fumitremorgin A is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid obtained by prenylation of the 10-hydroxy group of verruculogen. It has a role as a mycotoxin. It is an aromatic ether, a diol, an indole alkaloid, an organic heterohexacyclic compound and an organic peroxide. It derives from a verruculogen.
52921658	-3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865874 -0.7860815 15.269951 5.729505 -0.77215517 -6.820404 -12.063298 8.233935 6.311497 -3.509775 6.740799 -11.172848 -29.855234 14.134892 -7.050888 -18.814167 -14.158138 -6.500392 -10.976693 2.816549 3.4184935 7.470147 2.0028825 -7.3593216 3.0551581 -2.343244 4.1032004 11.104005 21.169403 0.19313955 -6.7915707 12.531484 3.3900175 0.2795785 -14.058364 4.7865167 -2.3684402 1.6353377 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483076 8.889223 -3.8604295 12.765242 1.8578577 18.888317 0.13692938 -4.987327 12.330559 -4.583943 -3.1429791 5.678321 -9.356168 1.573558 6.682794 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320816 5.235711 0.20912445 -8.515176 -20.865133 13.982512 -1.1725869 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194479 -0.50835365 -0.63993883 4.3442273 -1.9256669 -6.2689633 10.866376 4.1968827 -0.30989927 -4.569963 11.990113 -0.7918538 -17.53771 -0.68950176 11.661287 5.105915 -1.4943489 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.9877646 18.299047 -12.398084 -5.561361 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235925 -0.11029625 5.890707 -15.353362 20.516407 26.683117 5.5546026 6.699165 -4.3642783 19.973494 17.067009 -10.590508 0.0439428 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367556 5.1148357 -12.43861 5.012711 0.21614583 7.206651 23.361748 12.585994 24.862488 -5.521497 -22.964384 1.2551535 -11.084052 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101134 10.698382 -3.1319087 -4.1172023 0.9727205 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.7911222 -12.452092 0.3119547 1.3533103 -4.8303947 4.3246765 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.73980033 9.830165 2.3937423 1.5452788 2.6700695 2.8579865 1.4173591 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276874 -2.8442116 0.79358363 -0.20725214 10.266161 2.808643 -2.8236964 -9.599147 -4.775314 -6.601723 10.438602 -3.0960484 0.46708804 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474777 12.499078 -5.117874 -12.32497 -11.976736 3.8907154 5.6877527 5.9479184 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162159 13.570318 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291193 -2.8568513 10.682804 3.3170168 1.9003752 -8.680937 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.490839 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.2441087 9.2020035 6.9119062 12.634853 -2.5598238 1.4023803 1.0362087 1.3544114 1.3557962 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369352 12.695848 -11.488306 -7.423477 -4.991064 15.461267 4.7435985 6.320053 -7.4914584 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.5876775 10.744925 5.0460625	Alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-alpha-D-GalpNAc is an amino trisaccharide in which two galactose residues, linked alpha(1->4), are linked beta(1->3) to an N-acetylgalactosamine residue. It is an amino trisaccharide and a galactosamine oligosaccharide.
81261	-1.9152998 4.496469 -1.3833991 -3.1075795 2.5345247 -5.6192045 -5.5101304 2.764314 -5.158662 2.067391 3.6401722 -3.4688478 1.0029055 4.3258142 3.4725835 -1.938421 0.7523827 0.22255975 -4.9361157 3.4426095 -3.9739134 -0.08238539 0.14584264 -4.7104197 1.5687882 -0.73985523 -0.65399766 3.6361527 -1.737582 -3.3971128 -1.7400248 -0.19904739 1.952592 1.4763863 -0.90469044 4.2410035 1.704021 1.2133858 0.52038354 0.80037415 -2.3533285 2.5549948 2.0440593 -1.5472587 -1.9533879 -1.7668453 6.463197 -2.664287 -1.5899771 2.3511217 5.428893 0.93537277 2.0914578 1.4650916 -2.4058077 -1.4791275 -1.6600393 -3.341623 -4.5652304 0.27434725 0.18016303 0.5318457 -0.047587078 -0.20442775 -0.56406105 3.4317317 -1.7244493 -0.09081189 -2.4789805 2.1687815 0.31532282 2.27497 -1.3733723 1.6545403 -1.7222093 -0.43835977 -2.9476519 3.6760645 3.313491 4.4917707 1.8608887 -2.556213 0.9717665 -0.054664515 -2.0484912 -1.7896683 1.2431902 -2.359957 5.10857 -1.0746541 -1.1680127 -6.7738004 -0.54237795 1.1139398 1.8179913 0.5675172 -0.583461 -0.79119974 -5.8236027 0.79404604 -3.1635299 -1.841573 -3.0525646 -1.939128 3.2608986 0.33330137 -0.508251 -3.6774604 1.7338554 1.3512739 -3.571962 -3.6693795 -3.020584 -2.5379815 4.4912696 -3.6905632 3.4319513 1.6927016 0.059016168 4.4075584 0.3789531 -1.1503608 -3.2259984 -0.7012395 6.704509 -3.664331 2.26121 4.4986506 -0.15603806 -0.40377688 3.9554365 1.2816013 -4.4447665 1.1185298 3.042961 2.1064034 -3.622633 -5.767781 -0.15784752 2.7640417 -0.56287664 -0.09955165 0.6929238 2.965703 8.260447 -4.357918 -0.88592154 0.7870265 -4.56269 1.4068584 8.530503 -5.3633 -8.258834 1.9027805 -2.174895 -0.5652474 1.1380806 -0.7098586 0.58151984 -6.3584294 -0.23653243 -1.026173 -3.1884177 -1.5721198 5.253686 -1.3928615 7.4282327 2.4786568 -1.698818 -2.8606234 -0.8482122 -1.6883335 4.963564 -1.026767 3.481178 -3.1977496 3.7778347 -0.6644226 -5.537138 -0.7258222 6.843734 -0.5514577 -4.0096645 -0.72822285 2.8499289 1.3668549 -5.5828266 1.5136664 -2.1811304 0.0180882 6.3359866 -2.7074375 -0.53511983 -2.4429011 -4.9122405 -1.7466532 2.38064 0.4137619 -0.5460917 -1.1444268 1.2001106 -8.516012 0.7707964 1.2762651 0.80599296 1.6121119 0.40703794 -1.0288253 5.968216 2.4739575 -1.4950638 7.095272 1.305268 2.4500985 4.028573 1.1905669 -2.9095006 2.6634686 -0.6513034 -3.7105045 1.9576162 -6.720586 -5.1634183 -3.0328965 -4.9702573 1.7689348 6.142169 -1.9376268 1.2119644 -2.2751265 0.06552556 7.1274557 1.6483468 -1.7240586 -2.764892 -0.53586876 -3.1762812 0.07569271 1.210809 -0.6225438 -0.13036914 -3.8988004 -2.4994485 0.21830651 -1.0817275 -2.4103806 3.329412 -1.4463354 -3.8006697 3.2777977 0.49985343 5.001523 4.22066 -0.6395812 -3.375366 0.018055253 3.632616 -2.8352578 0.4105039 -5.003772 -1.5274414 -1.5163739 -4.995548 3.1907825 -5.5858355 -1.3575053 -1.6169822 1.4544705 0.6473221 4.1340184 2.1059263 -0.7352582 1.1670924 5.9059052 7.907297 -3.6625977 2.891169 4.486832 1.1146562 0.060680702 -4.9790354 -6.445565 -2.8074791 6.3762903 2.3714182 -1.5546448 4.064054 -0.9167907 3.4531631 -0.49207404 1.329335 1.1411413 4.3456473 -1.9621762 1.9181926 -2.4085774 0.7894618 0.89888185 0.24417317 3.1139717	N-hydroxy-4-aminobiphenyl is a N-substituted amine that is 4-aminobiphenyl substituted by a hydroxy group at the nitrogen atom. It has a role as a human xenobiotic metabolite and a carcinogenic agent. It is a N-substituted amine and an aminobiphenyl. It derives from a biphenyl-4-amine.
53356659	5.232008 14.728623 -9.803852 -10.910992 -7.7274365 -1.1425226 -15.624897 6.197126 -4.6090145 7.2036896 10.013021 -17.996218 7.398023 33.654186 6.8519216 -11.390513 16.145884 -1.3303826 -17.6577 6.229676 -5.3573484 -6.2128115 -0.7081181 -15.629791 -9.623011 3.5796952 -1.260908 16.029488 -8.881375 -4.951473 -5.3414035 6.1023917 5.7270374 13.075907 4.653583 8.733391 1.7742709 10.997242 0.7249113 1.0020576 1.2750384 -4.894698 -1.432385 -14.631253 -3.9811134 -6.2977524 8.417978 -10.992093 0.78067553 7.315187 9.150823 -1.9245008 8.831002 16.90407 5.48389 8.461311 -1.2296185 -5.8243966 -4.041399 1.6813974 3.7963266 -8.499182 -9.06301 11.161154 -3.0291736 -2.79621 -0.19489369 9.10929 1.6475754 -0.45296752 10.887382 3.479119 -15.18675 -4.944592 -4.7617207 -1.7775421 -10.335836 14.108349 19.822096 14.125553 3.3745284 -9.155852 5.3171635 6.7061243 2.1259308 1.3647202 -3.367588 1.4597132 10.128203 -11.063232 -14.186611 -2.0884748 6.5068665 -3.664041 -0.8785474 4.8562307 3.8953788 1.9856601 -4.674525 7.2107615 4.0939784 -23.093414 -15.623338 -8.427813 -2.9749405 4.2813015 5.47062 -5.697288 5.979973 0.77851313 -5.510498 2.4096308 -16.449831 -9.013824 1.9627147 -7.0527554 2.3143785 -4.4295697 4.9523535 15.778529 14.7729435 -5.4880204 -7.862614 -6.0419965 9.730471 -14.627387 14.625965 1.4001396 -6.9577484 6.1663294 9.257061 -11.717507 -14.24967 -6.8976145 20.479832 6.4768996 1.3106695 0.34123313 18.00031 11.446704 -13.566296 -4.7918363 -7.1978965 11.0144415 9.492245 -16.54637 -5.8382425 2.8361359 -17.818783 6.3996744 4.822328 -7.301599 -33.625908 5.1775603 -4.7452493 -2.74957 6.2005353 14.363088 8.551605 -14.956087 -3.6019955 7.9726033 -3.4134068 -8.998054 9.141163 -0.7308891 6.5638037 8.512951 6.881194 2.0449958 -3.7973435 -0.7466948 6.9855666 -3.565641 4.0498567 -5.649606 13.7586775 3.8643446 0.5014299 7.0396633 11.338191 -3.7285016 -8.341516 -8.812126 14.158329 -7.365567 -22.06174 9.73391 6.741677 4.668311 22.263107 7.4845133 -2.378088 -6.899364 -4.7727923 -0.15235099 3.7053785 -9.010601 5.3798156 -4.4785495 -3.3268976 -8.512095 5.3367667 4.9775195 -11.391551 -2.1414149 -4.072957 -8.546346 13.200111 3.0159655 -1.234296 22.405615 10.615241 2.0123162 14.948585 -0.26906595 1.000478 3.2616537 3.5932078 -0.4716472 2.6453485 -12.966934 -12.821779 3.175386 -19.694717 -0.48081726 14.884523 -12.628697 5.059679 -10.442605 2.9377215 11.810567 7.756638 -22.37385 5.6917987 2.8055239 9.944014 0.70088017 7.0211635 -1.2545561 5.992637 -6.6875625 -6.9030924 -3.793112 -2.52716 -5.574847 7.0337553 2.875528 -2.4639866 0.9832761 6.687562 9.059197 3.2923439 3.4099934 -2.788136 1.7010624 16.919203 -6.3811445 -0.5062916 -19.205048 1.9314015 -10.215279 -12.028133 6.742131 -13.654901 11.37553 3.2754545 -1.6939696 -2.8429036 4.2892137 -6.6976576 7.113963 14.480304 13.854737 6.679647 -7.5836744 5.9288106 13.030814 1.5933101 -9.450768 -18.2348 -5.5221343 -8.047367 4.6853204 6.284192 -4.059322 2.0740066 -3.8953032 11.401665 -8.045282 2.8134718 2.506137 13.634718 -4.8082767 3.237431 -7.945783 5.7244616 8.082954 0.6812007 6.909869	Ferroheme b is heme b in which the iron has oxidation state +2. It has a role as a human metabolite and a cofactor. It is a heme b and a ferroheme. It is a conjugate acid of a ferroheme b(2-).
86289536	6.7571487 19.258514 6.5549293 -6.4135118 7.1387157 -23.527151 -3.5667634 16.041723 5.35768 14.225977 16.876692 -13.69906 -2.0834794 7.9060335 5.8082314 -11.666257 4.879139 -1.9447421 -30.958965 12.168806 -22.783148 -17.371353 -19.60684 -15.921795 -16.732874 8.769371 3.4331286 15.68941 -8.907414 -15.288031 -3.178375 -2.6109986 3.0405586 16.32361 18.185474 6.9245167 2.6761053 19.133722 0.8332735 5.8922286 -14.013361 -1.4351879 -4.911413 -6.9542146 -17.835367 1.2742361 8.696148 -0.8480649 -5.875091 6.6237674 22.279327 -1.522166 14.484877 11.0438385 19.595318 -4.4846144 3.2119958 -2.1082754 -10.43254 -12.043479 6.2644124 -11.000884 9.254327 11.058128 -3.6269858 -0.13313353 7.843606 1.9182483 4.933116 1.8571888 1.2418368 8.361607 -20.13563 6.342357 -3.0607684 0.78804845 -18.84766 5.322587 6.5982895 5.9733796 -7.737607 -11.795948 -2.5978863 7.156013 2.5986736 -2.3380723 12.573525 10.593378 14.238451 -6.582475 -5.258041 -0.20099801 4.880626 3.648572 -9.622635 -0.031102866 16.66044 -2.6961212 5.4374404 3.8425741 10.211738 8.90635 -10.224541 -0.7801968 -3.2333953 -3.8897538 1.9814308 -2.7897012 8.849489 21.520227 -19.348886 -4.099982 -11.443097 -2.0783713 14.338494 1.296815 -2.1532483 -2.505049 13.84502 12.206767 20.100073 -4.068642 -25.902306 -2.181548 11.373153 -22.582771 28.869322 14.5754795 -1.4560624 20.560316 12.739086 -1.2113705 -15.553809 18.028772 23.260315 2.1029055 8.713592 -1.2817675 25.930569 14.343843 -0.8474332 -6.1373296 5.942081 18.029865 27.538893 -20.290255 -3.8000896 26.293804 -22.15337 2.4006357 14.633731 1.0438465 -22.089828 0.33596075 -5.478557 4.7914057 17.56203 19.532291 21.934164 -9.573823 -13.117475 3.5831766 -20.371286 -10.360372 10.243245 -13.01153 26.056164 11.432883 -18.156065 -1.2797701 6.8323097 11.556968 11.340306 -7.9021363 3.0821257 -8.026387 24.13287 9.5771 2.178001 -6.37475 2.0950303 0.5554095 -6.594134 -4.773736 11.927943 0.39787257 -4.3301983 -3.1281242 5.337681 -0.1570898 16.812616 13.873178 2.3505473 -3.1551037 -9.932171 4.4618974 1.993861 -2.9033992 -2.840593 -2.9875956 -11.221832 -11.778958 12.053182 18.409304 2.1236494 3.552754 1.9604409 -2.5936668 14.015068 14.056611 0.99955547 4.353439 -0.16772017 4.0981092 0.014469785 10.886874 -4.8934455 7.860447 13.3551235 -0.24126169 -2.3513856 -8.828653 -9.338705 7.2863626 -17.075531 -12.235388 -2.588831 -1.4337457 0.4362836 -2.1667778 -2.8059678 14.531801 -5.9336867 -7.401635 2.532983 2.6419008 18.751465 -5.4335914 -0.70502657 -4.115572 8.867538 -0.40597588 -1.4743918 -8.170046 12.112277 -1.5793204 4.5378656 -6.0483966 -3.2782369 -0.5079973 13.332271 8.592875 6.0947657 1.2731555 -3.426372 9.173919 5.964601 -20.794624 -4.281801 -4.88572 -0.19668789 -8.628587 -2.429793 -3.7523546 7.4416585 -4.3323603 6.2649446 5.128179 10.619926 -5.816547 -0.5506082 7.6347857 16.528528 0.82380795 23.067444 4.294583 0.5185039 -12.824776 0.66606885 2.9497876 1.9588026 -8.527634 -10.897922 -0.12990317 15.435309 -9.133991 -0.019940466 -7.539271 8.306816 -4.9745026 19.202908 0.4004439 14.144182 -6.6758227 4.5677853 -16.087173 -3.7043827 10.439475 6.904529 7.157969	3-sulfinopropionyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfinic acid functions of 3-sulfinopropionyl-CoA. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3-sulfinopropionyl-CoA.
56673401	-7.580995 7.1879873 -0.36317426 -3.3561535 -3.569997 -15.738815 -13.448639 -5.979131 0.65671194 3.5328841 18.568144 -16.550283 -0.30758667 26.395584 11.91966 5.107165 7.938563 -1.1959436 -27.628645 16.827671 -5.5137854 -8.634653 -0.2633954 -11.306661 -7.846116 0.51147664 -3.6212225 22.331167 -0.9056326 -1.9703331 11.381407 -5.6531024 8.388004 11.472197 6.303865 5.944129 -1.9116809 6.0509586 -2.3156228 -6.6548066 -5.024952 8.43099 -5.601661 -12.406299 8.703077 -17.106867 13.204138 -11.650318 4.1165032 15.119496 12.074625 -8.286113 8.792465 5.7482753 4.0789022 4.726586 -6.9682584 0.26198965 -9.600305 -5.653526 -7.0973053 -7.7445374 -7.4170995 14.986219 2.300652 -12.313299 7.7514825 2.4745831 3.8440135 3.495323 0.9514297 1.7119249 -0.8450999 5.15915 -2.2293625 -5.437244 -18.500692 22.6077 14.305574 12.91488 -4.681813 -9.457671 -2.1689134 -1.3386189 3.727712 -6.7013097 -4.455949 -7.874813 26.429586 -5.5140615 -5.4782767 -10.574751 2.750882 0.361149 3.3327842 8.15425 5.351543 1.1474416 -1.3330367 -2.8618112 4.8264813 -16.129595 -15.356798 -7.893447 8.746425 7.3407364 -2.1119828 -14.34773 4.4527297 4.600583 -8.33302 -5.2823453 -7.821348 -1.4500873 18.258408 -6.822844 -1.7954409 1.017329 5.41414 5.6278524 10.717969 2.775977 -8.6106415 -2.6610448 16.622135 -21.774298 16.008907 12.044122 -14.763153 5.934087 3.1431713 2.6048038 -18.378647 5.789327 19.182768 8.994318 1.0199541 -2.4955266 10.229384 13.440689 -9.209934 -2.0939689 -4.8597436 6.2237277 17.317574 -17.445265 -2.9980955 4.2297826 -11.560223 5.4853277 10.757959 -2.1174572 -24.618015 6.5520954 -2.3885508 10.191041 15.972708 2.6431034 7.6957035 -13.9390745 -15.428121 -0.78621185 -4.9838243 -6.133354 15.074761 -6.8933387 21.156971 14.068173 -7.9555373 -5.794024 4.729089 6.142323 10.235632 -5.7452345 3.0022876 -3.4368064 10.699699 10.537684 -11.082486 0.5787937 1.993944 0.66265684 -15.495915 -5.924883 10.728112 -5.0519824 -4.916903 2.1290781 4.1564655 4.287052 2.7018049 -1.9226825 4.711305 -0.5167221 -6.14195 1.6637068 5.167263 -7.146514 1.9483076 -2.073896 7.7426987 -4.6094327 8.822872 9.920477 7.185595 -0.49636677 -5.6528788 -1.2216637 5.6874623 7.0054927 -4.2434983 3.4892914 -2.9335911 -5.1642804 3.337199 5.7399893 1.3303555 9.736216 1.8672787 -5.2009635 10.534261 -16.411188 -9.244441 3.993028 -11.928936 -7.1792893 9.705486 -1.6109393 -0.5576593 -5.0297337 7.848076 16.277582 0.5270133 -3.2956073 -0.65629816 1.4022173 -4.535296 3.9521217 -5.4947567 -3.9237082 -0.62581956 -8.480344 -3.5217547 -1.9721564 7.570135 -0.32408646 3.9983687 -2.1117227 -3.7282405 1.4154584 -1.1438295 9.481716 10.303899 2.0033112 -6.411119 -1.76193 2.0979023 -14.269136 0.3561874 -2.319564 -6.51535 -9.505749 -5.060446 6.5388618 -9.19731 -1.0571029 -4.642289 2.1107643 1.6568096 6.843586 5.559968 -9.459569 -0.26285225 11.522784 23.621449 -1.59449 10.39588 5.6302795 6.529905 0.80868936 -18.968157 -11.320457 -15.874241 14.782438 15.527127 -11.0652075 3.9704807 -2.61981 13.121241 -0.89869773 1.796483 -0.08553305 20.955164 -9.840043 5.302464 -12.095902 -3.5846417 -6.076034 4.4486504 12.251374	(-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5',5''-hexamethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol is a neolignan isolated from Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a member of phenols, a furofuran, a primary alcohol and a secondary alcohol.
72222	6.209782 5.9829135 -2.0490031 -5.242559 -3.3386912 -10.806484 -4.971757 1.8891664 1.276283 9.925763 8.294965 -8.805102 -2.260636 7.996458 2.572259 -2.3736737 9.3402195 -3.4584248 -12.873973 10.017666 -11.960813 -10.879152 -9.958672 -5.7459364 -10.77482 3.3494384 3.7002113 18.1962 -4.5940123 -7.975712 -0.024026215 2.3046875 -2.149644 10.59702 12.216481 2.6625264 -2.8729038 8.812491 -5.656972 2.7957811 -7.7336903 1.7731158 11.98828 1.7688026 -6.150514 -2.6197987 5.050923 -1.9062011 -3.7842546 9.989561 6.86277 -1.7637366 8.512263 1.1658912 3.8032491 6.9910645 0.44336596 8.162713 -2.418607 -2.3651583 7.4586673 -9.318939 -0.45173386 12.707135 -7.0947757 -0.8075585 4.0765457 4.103159 5.56684 -3.766964 -4.3874984 3.5901763 -6.2983966 0.2990021 2.3281488 -8.051912 -5.887838 11.411737 5.4834943 7.2596526 -4.885616 -4.840681 -1.9747777 10.122738 4.270221 -9.98599 2.4486485 -1.8792708 15.30176 -5.6230683 4.813314 -1.5119643 -4.575416 5.5412736 -2.1799636 5.2869654 1.237591 -1.6639644 -4.6216106 -0.40260047 -0.2375918 -7.020161 -12.00903 0.6122534 5.265984 4.6960654 -11.760137 -9.811718 -6.343328 10.811221 -14.177816 2.678079 5.1050887 -0.49217623 7.054901 -6.89697 -0.055218995 2.654674 4.601666 12.380051 6.277734 3.6115153 -6.6670465 -5.60325 8.849087 -13.445081 14.322513 5.7146835 -6.176258 9.692383 7.429991 0.45896092 -10.268261 5.4451556 8.608922 0.79130346 8.360399 3.197373 13.506944 7.236432 -8.574075 0.6578843 1.873581 6.3409953 5.331735 -7.970335 -8.458335 9.582672 -6.7396684 0.8819754 -1.2380219 -3.9975057 -4.470835 1.1219198 4.9929895 -1.246989 9.197635 6.0706296 10.486201 -3.2916172 -12.526797 1.4204366 -9.921045 -4.264549 -11.263955 -5.56374 13.234148 2.9019377 -8.337227 -2.4990425 0.25442758 5.0206757 3.5927858 2.3143597 -3.5628235 -2.625061 5.460801 13.930144 -5.9490952 -1.8879999 -0.96428347 9.479306 -8.218489 2.8208923 8.302542 3.7728431 -0.44735312 -1.4623705 4.942687 6.12056 10.690148 10.875938 6.6292562 -6.593777 1.5306846 1.537863 9.009992 3.367741 3.2458038 2.8051715 0.5480586 -0.74509776 9.770015 10.755579 4.9288135 6.243254 3.6140323 2.461825 2.9201384 9.960603 -0.9751357 -2.8190215 -7.2489305 -7.3183665 3.70556 3.8174467 -1.3905232 -7.629341 -1.1121523 0.09103267 3.4120991 -3.4741695 -7.693426 3.1884696 -1.0298512 -8.097466 -5.4821353 5.374693 -2.0405061 9.295961 -1.1941348 0.27181962 1.9715034 -0.85422635 3.1041374 4.354645 7.9653597 1.7936386 -3.3186114 -7.823926 -4.965638 -2.1108928 -3.5811696 2.8143225 -5.460214 -1.2438196 0.6415864 2.9428713 -5.670976 -5.255691 6.271693 2.2184224 -1.5472221 3.5513585 -2.640135 7.6752763 8.833838 -6.926924 0.28806356 1.5862341 -5.0656147 -1.0872334 -3.681282 0.4509148 -4.99701 -5.140935 2.0251884 -1.839959 7.7737417 -1.1409023 -4.0619903 -2.7229662 -2.2651565 9.022261 13.227969 -1.3191208 -2.8616824 -5.462889 -1.0304165 -8.726583 -11.687321 -3.83037 1.7050673 2.069583 5.41474 -10.646345 -10.336958 -3.108466 14.346689 3.4523144 8.617598 -5.0703225 16.717022 -2.1293254 -4.171368 -15.183702 0.9260344 -3.0853503 6.096398 7.011078	Sulfoglycolithocholic acid is the 3-O-sulfo derivative of glycolithocholic acid. It is a steroid sulfate and a bile acid glycine conjugate. It derives from a glycolithocholic acid. It is a conjugate acid of a sulfoglycolithocholate(2-) and a sulfoglycolithocholate anion.
677	-0.036162697 0.4913378 0.015545517 -0.8444821 -3.0555549 -2.7399611 0.7943147 1.0560716 -0.29662603 2.397285 1.9171363 -0.83343107 0.707942 1.160838 0.46599916 -0.6233094 3.6334033 -0.27810022 -5.259636 1.1997174 -2.5998392 -3.2398818 0.1452717 -3.4120512 -3.121068 -0.5493163 2.077742 3.858763 -1.754514 -1.2540731 -0.145493 -0.14535275 1.169216 4.6371055 2.0633714 3.5271761 1.8194839 1.1716412 -0.94720435 2.8423855 -1.2263393 0.61069 0.26534653 -1.9868369 -2.0893488 0.5141723 2.2406461 0.099034436 -0.93783104 2.459825 2.3772452 1.0929167 1.606287 0.6080232 2.1014786 2.970518 1.0768204 1.0761931 0.32906333 -2.0421562 1.9314132 -3.3002262 2.3152456 3.6213632 -1.002902 -0.46972302 2.5238426 0.5363845 0.6462582 0.5187273 0.17966543 3.0695806 -2.9628952 1.6112988 0.08009475 0.25810647 -2.1919353 0.14098808 1.0846332 0.9459754 -1.3889751 -0.18424162 0.6224784 1.8518484 1.2046908 -2.325898 0.86993253 1.6238245 2.6135774 0.13781592 -0.866811 -1.7884606 0.7266467 1.8820237 0.053505242 2.4753923 1.3653265 1.4884033 -0.15699813 0.65525067 1.474149 0.3623739 -0.086540915 -1.3992844 -0.30412596 -0.53313017 -3.7348301 2.644169 1.1068968 2.554892 -2.4782379 -2.6543102 -2.3899958 -2.3014538 -0.36717469 -0.24531615 -0.7326571 1.3239231 0.7970355 1.9475081 0.09709808 0.19669014 -0.9981578 -1.0865217 -0.592181 -2.0566502 2.5271213 2.9840693 -1.3644019 2.9470112 1.2705858 0.2937554 -3.2270272 0.6006823 2.7523613 0.08474013 -0.54578125 1.37576 4.674101 0.70160973 -3.3129852 -1.104277 0.7122495 2.3139484 4.019829 -5.704543 -2.2085123 1.6349927 -2.0706685 1.0513933 0.09714703 -1.8730981 -4.028806 2.66048 0.1907503 0.7719901 1.2835542 1.9949534 2.6501946 -1.0224546 -0.90957063 1.1416775 -1.2832704 -2.3185863 -1.4952221 0.067828834 4.1025724 2.2878087 -1.8312151 -0.9479926 0.8774061 3.6620092 1.0308663 0.07629739 0.07597062 -1.2874643 5.0741587 4.310807 -2.4487157 -0.9322316 2.1348944 -2.6219711 -2.8793051 1.5331413 1.0001915 0.13818382 -0.96838546 0.21343723 0.9765722 0.81835765 1.8625269 1.6706991 2.0343769 -1.6942571 2.1644242 2.6000228 1.4805787 -1.0393027 0.24363416 -0.14610186 -1.0042367 0.21352811 1.1023239 0.9686078 -1.8722976 0.66221476 0.43013197 -0.5506114 2.389868 0.8651479 2.757701 1.110789 -0.6639769 0.4893551 1.4463972 1.595321 -2.1573033 0.8909839 2.8281212 0.8929047 0.32023463 0.1892581 -0.8358679 1.7521077 -3.2406974 -1.7671015 -1.385056 2.7526872 -0.21267171 0.6835196 1.0042627 2.528657 -0.98061764 -0.07551165 0.5018038 -0.08733849 0.8067279 -0.40075326 -0.8543096 -2.1932056 0.16940913 2.0883765 0.67199904 -0.73406386 1.3526481 0.55488193 -0.7064065 -0.4305054 -1.8555201 0.19117442 2.596579 3.0722115 0.047382414 1.9633476 -1.8056724 -0.32461992 0.9640949 -1.3775929 0.48838013 1.7898436 -0.41578722 0.013453737 -0.95225036 -1.022902 -0.48132506 -0.102043375 2.8469493 -0.21850277 2.4735332 -1.4625257 0.6029645 -0.38494223 0.302621 1.8504677 3.0537338 0.013400102 -2.4464302 -0.00022810698 -0.7430568 -0.5991717 -2.8644223 0.46782336 -1.8084762 0.47231352 2.4571042 -1.2336732 -1.3465078 -0.46123815 2.8966181 1.4079679 3.8193016 -0.72673786 4.543973 -2.3050861 -1.8613362 -4.544116 -0.5962814 2.4185386 2.9252126 0.7031117	2,3-dihydroxy-3-methylbutanoic acid is a dihydroxy monocarboxylic acid that is isovaleric acid which is substituted by hydroxy groups at positions 2 and 3. It derives from a butyric acid and an isovaleric acid. It is a conjugate acid of a 2,3-dihydroxy-3-methylbutanoate.
132282452	9.13539 21.628784 7.648496 -10.689612 7.5525746 -29.230124 -4.982715 18.233795 7.3484564 15.528708 17.366362 -16.330938 -5.148533 8.87723 5.99243 -11.150674 6.2962856 -0.07265682 -40.902733 14.078175 -25.403635 -24.886293 -21.562532 -22.716877 -20.688225 12.277415 4.266918 22.803835 -9.845823 -17.756104 -0.027898625 -4.775998 2.9167745 19.675215 26.748026 10.106832 -0.24365683 28.369377 -2.73564 7.2847033 -18.984413 -3.772098 -2.8399906 -7.9872656 -21.164892 0.15483373 7.089029 1.7474601 -3.9668806 15.565347 26.641783 -2.0820749 18.882725 11.123885 24.44909 -8.121445 2.557519 0.2776348 -9.551757 -12.432632 5.5670547 -17.50473 8.74744 20.445614 -0.93080306 -2.182157 7.867466 2.3789012 6.650379 -2.4052312 -0.036357448 8.044252 -24.021679 12.014126 -2.2411904 0.22278544 -23.319939 13.243944 6.2373734 7.649851 -15.695052 -14.275196 -1.6920793 10.2913065 5.2836633 -4.0138144 16.43761 9.93956 23.182352 -12.225135 -3.6154532 2.8461 8.988788 2.4345381 -8.639543 -1.3780775 17.53039 -2.3465514 8.7019825 5.5528264 14.811478 10.1567745 -15.342147 -2.3670192 -3.146654 1.5170277 0.63271785 -2.8384585 9.455894 27.831861 -22.991587 -0.49001294 -12.658862 -2.5269718 21.183418 -3.4754772 -3.9720144 2.2770813 19.39958 18.141243 26.47999 -0.25785768 -31.79225 -2.3334174 14.785929 -36.121178 35.15369 21.177177 -5.3954477 24.796188 17.31486 -3.3403213 -22.972824 24.329044 32.577274 2.6580312 12.688731 0.94265807 34.640533 18.781803 -6.1869307 -5.3516 4.2464676 19.456497 36.346626 -29.365427 -9.661838 36.60757 -29.33521 4.23212 19.337425 3.6111317 -26.472853 2.6134102 -9.207072 8.636226 25.883488 27.590149 33.42286 -12.329508 -23.263212 3.5701408 -25.63781 -13.848232 13.074523 -11.510862 35.890663 19.082659 -23.513742 2.2618313 11.83784 18.953964 11.271688 -7.978425 -0.46775806 -7.908923 32.7778 15.290181 -5.820265 -12.030828 -0.14655301 0.74572057 -12.399592 -2.3272378 14.907958 1.6089839 -3.3536754 -5.2595963 6.478966 3.8730571 17.671104 20.642712 1.1549865 -2.3125637 -7.830904 7.093662 2.5304387 0.62988836 0.58784837 0.40337247 -12.751131 -11.202729 14.973316 23.248405 5.629164 -0.6109413 1.8968583 -2.737583 11.783049 15.47434 1.3803551 0.9219403 -0.9842608 -2.9274845 -2.418743 13.167628 -7.513445 6.4403324 16.764397 -3.4099643 -4.204998 -6.45518 -11.326746 11.055961 -25.755981 -12.7283535 -9.031776 0.37034023 -0.4977051 1.9610611 -1.4812984 13.997646 -7.187305 -7.9823947 0.44600904 2.5446115 27.416056 -4.0970364 -6.880352 -5.945799 6.1998587 -2.6697814 -0.61610496 -8.17845 16.990593 1.3155433 5.4803724 -8.61703 -5.0204167 0.53485024 17.689466 7.658944 3.9882748 2.5614803 -0.20922208 9.493028 8.155192 -27.39904 -9.9021635 -5.237526 -3.7210922 -11.714233 -2.5391808 -5.784259 10.414104 -6.2140203 7.0995736 0.5099019 15.759761 -7.861542 -3.4903538 5.1078563 15.742622 -0.52190006 26.664438 13.476704 -2.9406278 -18.499146 4.6875324 2.8524485 0.51260066 -10.146421 -9.533514 -1.2659249 18.86373 -10.678534 -2.3774855 -9.403989 14.45627 -1.4328203 20.15149 -0.74388915 22.754255 -6.2602563 6.8655014 -24.535713 -0.5018334 7.4072657 9.749086 11.820203	Oscr#22-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#22-CoA; major species at pH 7.3. It is a conjugate base of an oscr#22-CoA.
62886	-8.16275 13.784481 -2.873604 -7.7684584 0.8300551 -25.813778 -27.595934 0.0150408 -9.145573 11.279842 29.726149 -27.807682 2.2454948 36.635952 18.094479 -6.134776 10.341766 6.175156 -33.965622 21.972404 -13.42432 -2.4282658 1.4893866 -26.958162 -4.325865 1.0045053 -8.397978 38.88411 -13.953635 -8.064299 3.5540442 -10.283705 6.998291 17.81784 3.1230285 12.187732 -1.3312881 17.478691 -0.35763985 -5.266397 -8.704148 7.3244295 3.6509826 -17.095823 -2.1120386 -26.651306 24.658707 -21.308798 1.2463645 15.433592 22.894337 -7.2600517 17.058136 13.247712 -0.8376348 3.565844 -12.656309 -8.070814 -16.168404 -6.6352615 -9.228095 -7.9962487 -14.85186 21.450146 4.1810546 -4.848466 0.45208514 -2.9933033 7.019575 10.695193 3.124848 2.8274758 -4.7234745 7.6738114 -5.986794 -10.320686 -28.946571 37.392426 26.332674 26.679325 0.96418726 -14.893192 -3.6114447 4.935558 1.706088 -7.106878 -6.279257 -8.269421 47.196068 -11.682115 -6.1306314 -13.163838 -0.029188966 3.3602 3.6620631 6.924531 12.69431 -2.6325846 -4.1774426 4.0414205 -3.8084445 -18.496246 -24.271067 -7.067271 0.18512608 13.441704 -1.5772777 -34.31953 10.226458 18.113142 -20.61053 -4.999417 -18.062782 -7.782529 22.006432 -4.5649147 7.375431 4.997627 3.1480267 19.149641 19.24517 0.54710585 -14.379898 -7.5733194 30.263466 -39.723625 28.671232 16.744663 -5.292397 16.776781 17.631693 -5.9271235 -25.977226 12.278624 25.571531 16.3149 5.3639975 -4.6469274 14.135455 20.103954 -23.255234 0.3335834 -6.3811135 7.027534 33.704105 -28.69476 -9.39457 10.359987 -18.910645 11.127606 24.374855 -16.039621 -34.091614 3.2550204 -7.5291576 12.854477 17.437529 2.9595075 18.35822 -20.858826 -23.297934 1.0574858 -20.615255 -7.6693034 22.782812 -11.765678 31.039967 21.752626 -16.811234 -4.3956475 14.917286 8.051662 17.647331 0.30012953 8.740142 -8.549741 20.454342 19.260458 -27.030924 -5.050599 17.103115 11.28529 -20.699898 -10.828526 18.495665 -0.6134844 -19.481298 14.566889 0.30038175 11.984825 15.625347 3.7083454 9.78128 -3.2706015 -16.539434 -8.413013 12.552795 -1.1332409 3.2970872 1.1073948 2.3910592 -25.475445 18.119518 18.93538 8.15927 1.3556852 -4.962869 1.5714513 12.495532 21.255112 -16.410622 12.167797 2.7967513 -7.186471 13.858297 4.907927 -7.6268725 6.02448 3.2206967 -4.885763 14.499003 -22.342098 -24.952013 0.80350184 -27.842123 -11.990127 22.418495 -3.3418343 0.10467784 -7.7805243 13.673262 34.911537 1.4102187 -13.910844 -2.0232527 10.4105835 2.6906683 3.046788 -7.4822483 -2.6760426 0.105152726 -16.644577 -7.944099 -1.9719579 -5.338737 -4.5318446 20.111462 -2.1013641 -11.244136 5.623087 -0.520492 21.609114 19.661865 -6.7827363 -14.960878 -1.5933621 11.043033 -21.685112 1.5056833 -18.90726 -5.847323 -15.900693 -11.952199 8.135158 -15.3254385 -7.3969584 -15.217469 4.371198 2.1816888 15.806677 1.6890148 -17.241219 11.341991 34.791695 36.19093 -12.173151 7.875897 8.217103 7.229576 -10.156116 -37.58493 -23.52955 -32.580486 19.34541 27.180458 -11.93722 24.356195 -8.329009 23.15009 -1.5300044 14.121715 4.6489086 31.967085 -8.4134445 13.78364 -18.523708 -0.24466258 -3.8776267 9.946523 25.86068	Cisatracurium besylate is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium besylate. Commercial preparations of atracurium are mixtures of 10 stereoisomers, of which cisatracurium generally constitutes about 15%. Cisatracurium besylate is about 3 times more potent than the mixture of atracurium isomers as a neuromuscular blocking agent, and is used as a muscle relaxant for endotracheal intubation, to aid controlled ventilation, and in general anaesthesia. It has a role as a muscle relaxant and a nicotinic antagonist. It is a quaternary ammonium salt, an atracurium besylate and an organosulfonate salt. It contains a cisatracurium.
73665	-2.7619338 4.69774 -2.7714412 -3.4548748 4.540226 -4.620899 -10.467463 2.1750872 -3.7048311 0.23289749 7.3987527 -6.732445 -0.7415762 3.764811 1.6697986 -0.14972097 2.0958014 0.5880147 -13.366397 4.8921456 -7.5446024 -2.960037 -0.66140074 -7.115708 -1.136594 3.4626427 -2.6198664 7.4922743 -0.7576662 -6.997592 -0.6788499 -3.3559496 4.505589 7.652512 1.0081986 5.4649796 2.4930751 5.77975 1.6657887 -1.4982538 -4.423763 -3.308205 0.814339 -5.4788685 -3.7422237 -1.884387 5.9397516 -7.1409974 -0.11816838 3.532286 5.563975 -0.032222524 8.254421 4.2560644 2.6043687 2.4276872 -3.2337925 -3.604135 -5.8612676 -2.3880951 -1.2709795 -1.2307518 2.9036791 6.8176584 -1.013576 1.035649 1.4348947 -0.2909307 -0.18973896 4.270036 1.2076203 3.797193 -2.4111154 0.1368854 -4.191775 0.87402415 -0.78994733 4.98586 9.363953 6.3488107 1.0207489 -2.0374396 0.70147294 0.41756117 -0.4267913 -1.1353106 1.9170272 3.6828666 10.70639 -1.1683652 -1.8343449 -2.8540583 1.0689288 1.8614247 -0.93074507 3.3103092 -2.7395444 1.40456 -2.3137403 1.8738253 1.3461561 -1.4953934 -6.098606 -2.5216348 -0.62081885 1.8620111 1.5300846 -2.136325 -0.5235638 7.139232 -3.3966324 -5.732811 -6.3427706 -4.1060276 3.6883953 -2.3116584 2.2434115 5.0597324 -0.17396992 5.4519978 5.659938 -5.1504045 -5.958602 -1.3986275 5.4612656 -7.0435295 9.112771 4.429308 1.7727722 4.0953813 6.0463448 -3.4594054 -10.237042 8.297185 9.882763 4.7058964 0.6596757 -2.0468748 6.825297 3.4767425 -1.1739528 0.4357033 0.8464997 0.2596506 6.627689 -11.708156 -2.7722893 6.195634 -7.677744 1.1307113 6.5527167 -2.4076772 -7.851208 0.9138849 -0.26359832 -0.6179187 8.12833 0.28090632 2.2610054 -5.6910734 -2.640154 -1.5110997 -9.184755 -3.7136426 3.8824303 -6.312662 13.680232 6.841375 -5.131846 0.891726 -0.2874629 -0.66870064 7.9596114 -2.5528235 4.429654 -6.3313665 5.081203 -1.7404073 -7.0084834 -1.881526 4.2284203 2.087009 -5.2653055 -2.3029249 8.003305 0.7678066 -7.2789936 5.157734 -2.149104 -0.01548326 10.726763 1.56512 -1.4517727 -0.71940625 -2.8437312 -3.2664032 1.3436917 -3.245472 -1.391849 -1.957481 3.156596 -8.282863 2.9707637 1.7241797 -0.230077 0.4044908 -0.82423896 -0.9047907 3.2622628 1.5797673 -5.1607738 6.7208505 6.983665 0.9110387 5.983365 1.9311484 -4.261846 1.2388879 -2.410811 0.117291674 4.50599 -9.916083 -7.212596 -1.3469968 -7.1396704 -0.75821877 3.5867336 -7.3153806 2.771793 -3.910419 3.565891 7.2922077 0.9297594 -1.1162405 -0.8743663 3.898562 2.3512433 0.97155875 -1.9691913 4.0170593 1.1617484 -5.035159 -1.6904064 1.801511 -1.6077715 -1.8181632 7.5639544 0.8698305 -7.180373 0.16791353 3.9988954 4.118404 6.341456 -1.8069292 -5.3943315 -2.7786229 4.2386646 -3.8043628 -0.14122659 -6.154805 2.1286879 0.4538658 -2.71384 2.8861966 -2.92952 -0.88424563 -1.7346423 -0.44299376 2.426608 3.681659 1.497458 -4.285121 4.286391 6.4398603 13.067501 -4.6275673 0.3691024 2.4869382 -2.1738925 -0.81847626 -7.6354165 -6.991346 -4.5636106 4.186075 3.7280896 1.6484464 5.0787086 -4.2378345 1.5704526 -1.4959122 3.6766586 4.896271 4.223929 -6.267064 6.153476 -3.0828297 2.4298131 5.179023 1.1894802 1.9012338	Prochloraz is a member of the class of ureas that is 1H-imidazole-1-carboxamide substituted by a propyl and a 2-(2,4,6-trichlorophenoxy)ethyl group at the amino nitrogen atom. A fungicide active against a wide range of diseases affecting field crops, fruit, turf and vegetables. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an aromatic ether, a trichlorobenzene, a member of ureas, a member of imidazoles, an amide fungicide, a conazole fungicide and an imidazole fungicide.
121493984	5.800447 21.942802 4.6060057 -6.1355085 6.858405 -28.805609 -2.666878 14.820615 9.910769 14.2153015 13.572144 -13.699509 -4.707125 12.279251 7.183043 -6.6438403 10.4677305 -2.8215172 -40.93926 17.85586 -21.484226 -23.495815 -22.41622 -17.139923 -19.594631 7.711735 4.2574973 20.614214 -6.4239483 -15.180617 0.62434435 -0.19536868 4.5754113 18.378975 24.976974 7.6272035 2.4724135 22.404034 -0.82315606 2.0162487 -16.760323 2.4330115 -4.1396637 -7.400105 -19.577925 -0.9572308 7.615119 1.2668498 -1.7219803 16.137121 21.63256 -2.862258 15.00155 9.825793 22.33567 -4.128591 1.4697438 2.5258706 -9.099473 -13.0259695 5.1633606 -13.715507 11.588432 19.685484 -6.755864 -2.4618423 6.7354965 3.2267828 5.7529826 1.0310102 0.4771396 9.954585 -24.597097 11.423855 0.072681695 0.7111118 -23.245985 13.675887 5.443666 8.054222 -12.75935 -11.908519 -1.2712766 9.72895 3.8204064 -4.372536 14.65658 6.53726 19.38791 -12.09878 -5.208872 -1.60715 7.89376 4.2339706 -7.1632247 -1.6841203 16.576765 -3.132338 6.8456016 1.2049825 13.12716 8.228747 -15.11504 -2.902913 2.8955226 -0.05834102 0.11357238 -1.3117247 6.9364624 24.637442 -20.710526 -3.256699 -9.978182 -2.5163488 18.769382 -6.2424483 -3.817524 3.438968 16.061228 14.985035 19.36059 -0.052292474 -29.162325 -1.9554907 13.011534 -28.691233 33.46794 16.418276 -8.753866 23.085463 12.942871 1.5063864 -22.96161 24.463398 33.35896 2.2312038 9.888076 0.51237416 31.01219 21.526756 -4.206273 -5.242546 4.5269003 17.820024 33.02449 -24.376753 -10.365173 32.25281 -28.578186 5.405397 19.409067 2.395544 -26.116568 4.62024 -8.978808 8.0498295 26.176178 24.26491 29.94214 -14.571771 -20.91081 0.9185989 -25.612043 -9.656442 9.116363 -11.540071 38.41885 15.2981615 -19.461603 -2.2497973 10.073615 15.472083 13.9345455 -7.3592486 0.43414474 -6.721575 29.149694 13.392037 -3.7155507 -4.3284993 -0.841498 -2.3213434 -10.679213 -1.1927083 16.468319 1.0690339 -1.4552128 -7.112403 3.2435386 -1.6713496 18.321733 14.338413 4.5097437 -4.3958726 -4.3113832 9.95197 3.1120024 -2.4053175 -1.4502484 -0.59409577 -8.178633 -10.317326 15.023975 20.653524 5.033302 2.721694 1.0401835 -3.8224025 10.629736 15.525836 5.701107 3.446301 -2.96143 1.0494956 -0.1518318 15.720183 -5.918477 8.257327 13.0061245 -3.1283915 -4.1506023 -9.165129 -8.475031 10.974815 -18.411821 -13.08972 -9.487934 2.9931655 3.0854914 -1.5478767 0.48423833 12.669961 -6.1837487 -5.003133 -2.3871522 2.6712627 22.256306 -3.394728 -7.6262703 -7.901617 4.8801484 -0.38661203 -2.188219 -4.916192 15.000864 -1.8510267 2.0794888 -10.496073 -3.9865847 -3.0437498 16.106833 8.908698 3.6530335 2.643943 -0.50895464 10.657691 5.6345506 -25.6031 -7.569758 -1.7179654 -6.6052804 -10.872342 -4.74655 -3.0230825 7.4444475 -5.781882 10.637921 2.6414528 11.71742 -7.0682135 -0.85163933 6.345576 13.689035 -3.508495 26.90136 10.134008 -4.2554655 -16.499472 0.9809822 3.6521664 1.5678416 -8.303419 -6.73526 0.6820759 14.342103 -14.091946 -2.697771 -8.368076 13.612215 -4.4736314 14.296202 -7.274518 21.522596 -6.3646054 3.6106355 -22.765337 -2.4455302 6.981455 8.72592 9.347594	Oscr#9-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#9 It derives from an oscr#9. It is a conjugate acid of an oscr#9-CoA(4-).
86289970	0.6391126 4.8178234 2.5946064 -5.6365438 -0.05130151 -6.162223 -3.458807 3.2755203 -4.3241735 2.387571 5.735645 -8.241834 -1.1879317 -0.46730104 -1.5303249 -1.6795715 -2.7779186 1.67242 -8.569004 1.0458941 -6.703164 -4.4542894 -1.3805027 -8.611669 -1.7172897 5.8218617 1.1764369 4.864822 -3.0831263 -5.477833 1.8234596 -5.2621565 -2.0706258 4.573253 6.0303183 4.366412 -3.8248744 8.278945 -2.5790234 4.298353 -2.9815512 -7.1096363 -1.3215319 -1.9111919 -5.989488 1.0454329 -1.263915 3.8075092 -1.0757862 6.961807 5.737647 2.1178133 4.0177693 3.1294417 3.2183137 -3.7685444 3.2724996 0.6676108 -0.97980565 -2.532521 -1.2231582 -8.247688 3.6999357 8.923957 2.5669243 0.22585782 1.1757568 -1.0952709 0.10756553 -0.9364193 -0.23622124 0.8905827 -3.2777352 2.9236999 -2.79623 0.6781776 -1.6390002 4.1062007 0.60340846 2.172698 -5.128274 -1.9472046 0.9542721 5.032336 2.45235 -2.850258 5.178603 3.141784 8.913621 -1.5399822 1.6030215 1.4111786 2.1017337 -1.0631282 1.185049 2.4205153 -0.1936095 1.4786314 1.315126 3.8784375 4.422969 3.3683007 -4.239353 -2.4318113 -3.3848035 0.98467135 -0.7796632 4.455269 1.1573716 4.3616185 -3.386038 0.16933003 -5.3177834 -1.3513258 3.201348 -1.9758172 -2.5588417 3.363358 5.251725 6.0798817 7.1934524 4.0049443 -7.0905285 -0.077866554 1.7418716 -7.840033 5.283954 8.910917 -0.8255763 2.5585463 7.1332293 -1.5413454 -3.9445083 3.2466252 5.6229744 -2.1092703 1.6159261 0.98896694 10.894 -1.1690987 -5.3197737 0.072226085 1.6073486 4.8653436 8.626198 -9.913317 -2.0339787 6.7717752 -4.4591603 1.8416296 1.8204956 0.8110689 -7.423159 2.4666903 -1.2523878 2.272345 5.046074 7.232717 9.209574 -0.60358447 -6.079992 1.2083066 -3.590852 -5.581978 4.6900735 0.715084 6.248667 3.4148588 -2.820675 6.0978317 1.9175446 7.894834 -0.17313166 -1.4867067 -2.8334098 0.21471232 10.713881 5.9710507 -7.938839 -10.814782 -0.30363327 0.5791228 -4.7025857 2.047525 4.9807153 1.742501 -0.2534341 0.20590119 5.1653337 6.360344 2.2588587 9.30701 -2.3360155 -0.97083163 -0.26990315 2.277747 0.48320523 4.275798 3.003951 0.6721003 -2.642622 1.0750726 3.0345244 2.3897288 3.133854 -4.0513487 -0.815741 -0.23922807 0.7103102 0.7991798 0.085496634 -1.2559723 1.9812465 -3.63018 -1.4693968 1.2695084 -4.6828747 -0.18486819 6.0710516 -3.656076 -2.2238548 3.2926927 -1.3103299 3.8441346 -11.373881 0.46152896 -4.4544945 0.86483437 -5.454678 6.497409 -0.18188764 2.0406165 -3.2777584 -1.8391879 3.1167812 -2.4404283 6.390044 0.85615647 -4.02595 -0.053416565 -0.5195197 -2.0106933 2.6353633 -2.3193305 5.290882 2.469997 -1.1330647 -1.804322 -3.7918055 5.190419 4.798085 0.78349024 -0.11024836 3.8149629 1.6715455 -2.8501666 3.6015685 -5.6573124 -3.6756434 -0.21481669 1.8741589 -3.433196 0.059595644 -2.7614188 3.8984544 1.2219558 2.482881 -3.3365362 7.2146883 -2.6586277 -1.5102227 -2.7593236 -2.3322222 0.22455586 4.618197 7.6850834 -2.1785746 -3.3229985 3.8107424 -2.0258658 -2.6663938 -0.08618382 -1.7092372 -0.24731341 8.815297 1.5623196 -1.3538387 0.55605453 6.0092683 4.0468097 5.620426 1.4862452 6.290002 -4.3037405 0.8950151 -7.8134665 0.7169774 0.01810345 3.7176337 3.8144212	Tetradecaphytosphingosine(1+) is an organic cation that is the conjugate acid of tetradecaphytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is an ammonium ion derivative, an organic cation and a sphingoid base(1+). It is a conjugate acid of a tetradecaphytosphingosine.
164800	6.231816 20.860106 4.369636 -7.2772946 7.8522105 -24.675465 -3.12551 16.313538 4.3190064 13.440733 15.544302 -15.732923 -0.83572304 7.8597136 5.097939 -9.01264 7.165602 0.3797511 -34.59569 13.67731 -20.432516 -18.153683 -18.445658 -18.787405 -16.18833 8.693486 4.035568 18.749516 -8.460577 -15.022209 0.2127199 -1.0813253 3.7274039 17.173876 19.927948 8.744688 2.5439394 22.054592 0.021493793 4.8995132 -13.107641 -1.1474504 -4.993921 -8.488134 -21.526478 -0.3100813 6.569273 1.1589801 -1.9485772 11.593192 21.198193 0.4322219 13.159094 12.638029 18.987709 -6.7805457 3.3030503 -1.4911509 -7.959918 -13.779899 3.8804107 -14.934311 11.8899765 19.762236 -3.3426037 -0.9539683 5.0842085 1.1715772 6.049283 3.7954779 0.2843743 6.8908243 -21.799807 10.6476 -0.8784642 2.7805517 -17.501623 10.634529 5.5134873 6.2624216 -9.707721 -9.84742 -0.7212663 10.8906355 2.3400161 -2.5363724 13.2224045 7.113445 18.846703 -11.884979 -3.6706114 0.32836872 8.764838 3.536501 -5.491072 -0.8316605 14.929997 -2.656585 7.8338346 5.0758843 11.30084 10.160796 -12.891632 -1.6713804 -3.321764 -0.621741 2.3842072 0.5247271 8.073354 24.006073 -18.538212 -2.3793406 -13.585553 -3.1725001 13.671584 -3.0769753 -2.8706458 2.9991682 14.399118 15.468482 19.630621 0.02156052 -27.019564 -0.7224372 11.777931 -24.428244 29.609499 16.813723 -3.1153252 22.02279 15.859046 -0.85009146 -18.690731 20.402546 28.317476 -0.15643603 9.135122 1.4284587 30.089071 16.272417 -3.3581877 -4.8980327 4.5359383 17.580584 29.788122 -26.121176 -8.604416 28.578342 -25.834162 4.975655 17.094759 0.3392545 -25.179825 5.126059 -9.468022 6.7580757 21.45324 23.36388 27.551582 -12.247127 -16.61766 1.4145267 -24.068092 -11.432317 10.533277 -10.567163 31.553822 14.124543 -16.68096 -0.28464448 8.119114 14.068192 11.858942 -6.0533466 0.68695515 -6.3657827 27.799444 10.542931 -5.7027245 -7.3965755 1.9153926 -2.3813715 -7.7400284 -1.1656595 17.726568 3.0585256 -2.273383 -4.318368 3.9422302 0.65852165 15.929178 14.643322 2.5753279 -5.04167 -5.0701594 7.8817887 2.6964777 -1.319022 -1.2188251 -1.6100789 -9.722979 -10.864775 13.143572 16.853905 3.0005016 1.1666808 2.5035868 -3.3778896 11.459794 13.36261 3.1416447 4.435009 2.044065 0.8391374 1.5546931 12.024964 -8.118465 7.912169 14.779445 -2.4281516 -4.765905 -7.221593 -9.509027 9.681736 -21.031033 -9.420932 -7.2089114 1.9047709 -0.29633567 -0.18113923 -0.45661893 12.552711 -8.765876 -6.554034 -0.9029972 2.5160394 20.660002 -3.4323707 -4.511235 -4.5001645 5.5903344 -0.6372807 -0.36848047 -5.4255304 12.681119 -1.5573552 2.566423 -9.77892 -4.8398194 0.55554307 15.633098 7.4241834 4.5764427 1.2712171 -1.9791535 7.373801 5.8336062 -22.238789 -7.561988 -4.275896 -2.796405 -10.785674 -5.019874 -3.8361232 8.029363 -3.9722261 8.691465 0.2978633 10.919837 -7.227854 -1.6153355 4.5739746 13.398918 -1.7613338 21.550398 8.728095 -4.962694 -14.210555 2.1128807 0.98285604 0.091420025 -6.751659 -8.545939 0.00465177 14.585679 -8.843246 0.5729103 -6.814985 10.839391 -3.774015 16.508455 -3.7029552 16.655802 -5.668257 3.5727777 -19.535334 -0.60492283 8.096181 7.8902555 8.847581	Decanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of decanoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a decanoic acid and a coenzyme A. It is a conjugate acid of a decanoyl-CoA(4-).
53356729	-6.041551 17.167963 8.724958 -3.7264397 -3.0586064 -42.7954 3.8798614 -1.3702893 22.990002 9.760498 1.8377731 -11.177277 -19.227654 11.481275 9.192115 -3.7389162 12.250761 -17.532915 -49.656162 25.253132 -13.092552 -34.800503 -24.751379 -12.121942 -16.842783 5.7794333 8.283943 14.775486 2.6297 -14.532344 6.451555 -8.111067 4.4952207 20.266525 34.450565 2.6322558 -11.815794 22.43497 2.868756 1.1093174 -23.708021 10.203887 -0.6857782 0.9487709 -7.9507413 0.3120748 -2.372479 16.760406 -6.331415 43.089275 17.600471 -6.182852 21.11367 5.845402 29.554184 2.2567556 -5.958342 24.346495 -7.660304 -6.240823 12.065627 -17.182278 4.366562 16.60559 -14.580108 -1.3834784 12.97378 7.9552393 -1.2901769 -14.740964 1.6667585 10.551768 -23.616173 7.2244205 -0.34020346 -12.597564 -33.927044 23.202568 0.44110858 6.7215447 -21.045568 -16.814083 -10.924282 7.4214783 13.496911 -7.8227997 18.831524 7.0893726 19.502417 -4.9947147 -1.3711575 -1.656983 -1.4155499 9.357709 -3.806764 -4.60413 17.940645 5.175056 -3.7463758 -8.550335 21.794662 -2.693051 -30.071451 -4.3324747 18.619709 6.6078186 -6.372151 5.343526 2.7251053 12.809974 -15.654287 10.383214 6.0473776 -4.2494183 31.959915 -20.477417 -10.404998 12.887719 22.170319 17.71422 17.15522 8.29331 -25.217527 -7.8157635 16.180183 -38.43508 32.744637 20.955704 -25.457865 17.471514 0.24148875 12.446175 -30.793428 35.034817 46.010235 6.5314403 8.642678 -6.535003 38.755077 28.06502 -17.268444 -1.3972756 7.440548 11.661807 46.086536 -21.227943 -16.59267 34.520782 -24.733719 4.047501 14.4848385 10.810783 -23.452215 8.951839 3.8307505 11.587477 40.286015 23.088463 41.7333 -10.032501 -38.786945 -0.44099826 -19.770853 -1.9466183 10.347878 -6.530093 58.999283 14.849831 -24.957935 1.1389862 15.807052 23.430614 19.414818 -6.1867857 -8.507169 1.9291497 33.66632 31.234419 -8.636564 -5.633394 -21.599094 2.330241 -22.87186 4.3159995 3.8486853 -5.1204953 4.9919596 -14.461104 10.204743 -0.6092795 16.533484 12.789613 6.876535 11.3646145 2.9556465 16.573961 8.473328 3.492737 6.015699 3.9442217 1.3353894 -0.6195209 12.445952 27.95399 12.329975 -2.7620633 -1.4784207 -0.5378672 0.7152834 16.709352 7.609492 -4.921696 -15.407118 -6.7991576 -7.952564 17.438297 -6.989185 -1.1614724 12.95209 -11.191092 -3.285648 0.2901957 -3.4560478 22.893785 -13.658445 -18.94519 -19.812752 10.881908 5.977095 13.351301 1.4326503 6.5154667 3.9114225 2.2320065 -1.9911591 0.90936244 21.017454 -0.34782973 -31.489437 -16.381578 -4.636125 -1.524344 -1.7678254 -5.418605 18.731981 2.9371307 1.2104621 -13.369324 -7.7484303 -3.0606792 10.741932 7.548284 -13.253915 13.064482 12.503123 15.291435 2.1136076 -29.2628 -12.462154 8.012222 -14.343765 -15.399885 5.648616 -1.9453934 4.204603 -8.320278 15.705321 11.569051 23.120247 -7.6671453 3.5962763 2.6813645 -0.50865465 3.1857696 33.209442 30.383564 -5.0094237 -14.3658 13.410993 13.386729 -0.69882417 -2.9838238 5.7123485 1.3967618 21.883827 -18.742065 -13.332448 -5.900249 25.940145 6.1589704 14.242655 -16.534672 39.7308 -6.047591 6.6961236 -35.94105 -6.399962 -8.714636 19.574482 10.628869	Beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc is a branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. It is an amino pentasaccharide and a galactosamine oligosaccharide.
7054	-1.4035354 4.3108 -3.2041361 -0.12913567 -1.0775825 -2.3622632 -3.052801 0.8259346 -0.5709159 -0.22597611 1.309088 -2.4682689 0.9161944 4.157024 1.0068456 -0.9354221 1.7061208 2.720866 -3.8429585 1.0530732 -1.4458213 -0.70812297 1.2619185 -2.1967764 -0.019181788 -1.6547059 -1.173028 2.4494195 -1.4734013 -2.721725 -1.7470098 -0.6572626 1.84124 2.0948198 0.36295637 3.1556816 0.44875747 0.10923024 -0.81888986 0.15494448 0.49043438 1.114851 1.0497582 -3.2331157 -1.1910089 -1.6547284 2.9558105 -0.736785 -0.28184262 -0.17340156 4.08473 -0.035272494 1.3424914 2.612208 -2.54303 -0.9576434 -1.2659475 -3.6763785 -1.7569414 0.22312827 -0.9082894 1.5003906 -1.4518049 0.21376383 -1.8698413 1.2404526 -0.053952932 2.7605438 -1.3975108 1.6873342 0.57283795 2.0320444 -0.64105463 -0.9222417 -0.025618661 -2.5605435 -2.5315166 3.8807125 4.7310314 5.709088 1.6964407 -2.5964112 1.5319406 1.990911 -1.643984 -0.4771421 0.934386 -1.7280207 3.417689 -2.1088195 -1.0351872 -2.6785457 -0.24479245 1.1070364 -0.79109794 1.7783415 0.47645462 -0.26858574 -3.0359645 -0.3342611 -2.9388354 -2.4892454 -3.530783 -1.3735733 3.698109 -0.25880587 0.9679297 -2.8944027 0.14971116 0.779626 -1.1896513 -3.5703516 -2.5398836 -0.9724878 3.6224284 -0.6582125 1.7569103 -0.7077607 0.8737856 2.7835543 1.4120858 -1.5521009 -4.775007 -1.5099052 5.083912 -3.4166317 3.8168662 1.3239667 1.5548732 1.4826602 2.8987603 -1.0930302 -3.5383277 -0.23312068 4.952822 1.8787928 0.072440535 -2.2339516 -0.5200083 4.472844 -1.1703644 -1.024916 -1.5609741 2.2453697 4.9198422 -0.79398865 -1.503542 1.2151511 -2.1549785 0.18763307 4.7891226 -2.1805248 -8.410093 1.1104726 -0.1183387 -1.4216698 2.621119 -0.48635775 -0.7674813 -4.18667 0.86464846 0.8637519 -4.126381 -0.07708103 2.8595142 -1.7147485 4.9687757 1.9028106 -1.9797342 -3.1959481 -1.176321 -0.6614259 3.321135 -1.7790095 1.6179693 -2.2773328 1.9109697 0.4714662 -1.3608781 2.2894273 2.861062 -0.9553657 -2.8543656 -2.1430783 1.5445724 -1.6416012 -4.59435 3.798009 -0.23273769 -1.2440358 3.5931056 0.5798688 0.64514375 -1.6225429 -3.6682792 -1.2765275 3.1636071 -1.3018706 -1.1391627 -0.17007238 -0.32510576 -5.913644 0.8657111 2.2238564 0.947643 2.013417 0.7982946 -3.4873948 3.5383313 0.94627535 0.7894281 5.559772 1.985951 1.6045007 3.4339557 -0.49489093 -0.68821776 1.2584307 -0.82088524 -1.9496963 1.5811046 -5.3663263 -2.1218472 -2.4055066 -4.247779 -0.8275581 3.9471755 -2.292035 1.0610813 -3.3212032 1.10834 5.036324 2.699188 -1.4252582 -1.0567303 -0.9248479 -0.7945174 0.18494487 1.7090822 -1.2188772 -0.08443697 -4.767011 -3.0793183 0.5112928 -0.9355723 -3.00583 2.6235688 0.021634752 -1.9153217 1.0706975 3.084223 3.0416133 1.1977255 -1.2604827 -1.8302547 0.34179455 2.4667842 -2.4371061 0.78050596 -3.4696848 -0.20786096 -2.5464566 -4.717592 1.6182427 -3.670071 -0.8064289 -0.013088465 0.9624288 0.08924271 2.1506345 1.7698042 -0.9323 0.14245045 4.937236 4.0338135 -1.514413 2.6848824 2.5617123 0.019395247 -2.1678503 -5.182464 -4.249148 -2.9359784 4.1453686 2.8042006 -2.1413367 0.66482157 0.18857396 3.0658424 -0.13993463 -0.38902408 0.8118141 4.300765 -1.4777706 1.7877479 -2.0373309 2.5502763 -0.6504264 -0.15951541 2.726158	Isatin is an indoledione that is the 2,3-diketo derivative of indole. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a plant metabolite.
3492022	0.08864868 4.387046 -2.0690072 -1.0634427 0.3062441 -4.9832516 -6.9328594 0.55201256 -2.2074304 3.7193577 7.1771255 -6.5098677 2.2049923 4.465817 2.492162 -1.0153731 0.85276425 0.5287951 -7.745989 3.979825 -1.6784245 -1.5500121 0.15585476 -3.5376565 -2.2141063 -1.187485 -1.7402892 4.2672896 -3.2817135 -4.1302667 -1.3686293 -0.63330615 1.3612413 2.8818564 -0.2004903 2.7404888 -0.8567506 3.2873755 1.5804111 0.25597906 -1.7298857 0.7560021 -0.96316457 -1.0874292 -0.03641346 -2.1817064 5.2461677 -4.581758 -2.997641 0.053891823 5.7330785 -1.3234276 2.0977912 3.4067647 0.6069879 -0.44489616 -1.7638062 -1.7672517 -4.24128 -0.42930752 0.9298824 -0.9106218 -1.0079768 1.430502 0.46097118 1.0224425 2.121561 1.0540147 -0.26215684 2.3532789 1.9786055 -1.5246241 -0.53977543 2.2971036 -2.3682818 -2.7311516 -3.3118582 3.110895 7.0251813 4.2824745 0.18442917 -5.237237 -2.208128 2.8011906 -0.51009274 -2.8028677 -0.6616354 -0.16145636 5.3973303 0.6420298 -1.087347 -2.285053 -1.0606489 1.4223707 0.39692336 1.6886036 3.6734264 -3.052549 -1.8523924 1.01515 -1.46227 -0.650128 -3.3477652 -1.1863232 -0.3606595 0.87773806 1.3027744 -6.057511 2.3588006 1.8632131 -5.828759 -0.20959732 -2.3658526 -0.6545937 2.5586116 -0.84743786 -1.2476736 -0.49634668 -0.019413017 2.9510865 3.2437694 -2.1660457 -2.5654252 -4.3857336 5.706686 -2.8362956 4.145936 4.168237 -0.45178068 2.3975213 0.34079608 -3.0668585 -3.373424 1.6521684 0.71608436 0.6075598 0.5178406 -4.796069 2.2398956 2.1802604 0.006423141 -0.84942204 0.3437725 1.2760112 6.9925494 -2.8420432 -1.6586982 4.116047 -3.1214757 0.057071745 3.9269521 -3.0700727 -3.9961286 -0.89336175 1.2429731 1.810197 1.7274017 1.1985884 0.2724615 -0.54322135 -2.6626577 -0.0077386852 -3.769084 0.7167077 4.3082156 -2.4082165 5.430069 3.869066 -3.5562406 -4.519331 2.207907 1.3291235 3.899509 -3.0644743 4.170326 -1.3612981 6.894343 2.1203933 -4.338429 0.16318005 2.7791474 1.1588644 -2.8557427 -2.8105478 1.6364245 1.6067005 -5.214993 2.291394 0.5828862 0.5410783 4.9088726 0.7488595 -0.14825399 -2.116403 -6.143341 -0.2914791 1.6318644 -1.1410689 0.40508556 -1.686045 -1.6923568 -5.3371916 2.4551227 2.1202092 1.4315515 -0.16169484 0.20309553 -1.2757735 4.379079 3.4150035 -3.4861422 5.470393 0.5063202 1.7457193 2.6179435 0.16877459 -0.9314293 2.5001025 0.0143971555 -1.2771485 1.642413 -5.0952797 -2.9883482 -2.3246236 -3.0872157 -0.41936505 7.8884993 -4.7628107 0.87299347 -2.789033 0.5760114 7.135229 0.627605 -0.9795415 -0.13997705 2.3531036 -3.7715745 1.3016176 1.294331 -0.7329287 2.294705 -4.5468903 -1.6735823 0.45349997 -0.7248606 -1.6185347 5.2855945 -0.45443386 -2.3864594 3.7540073 -1.4161617 4.679729 5.4229493 -1.2972505 -4.1046057 -0.7147999 1.981415 -4.2057185 0.9540364 -5.0881653 1.2928615 -2.5370908 -2.1878016 1.7296542 -3.20619 -1.6682632 -1.7089202 2.8456886 0.8969491 2.9337773 0.9149142 -0.65906584 2.8383634 7.330069 7.119259 -3.8387055 4.548976 4.026232 3.103493 -0.3959958 -6.362814 -5.459124 -5.2076836 2.852963 5.0067587 -1.7781808 3.326541 -0.79485005 1.8332795 -0.042049196 3.6853185 1.8704306 4.699992 -2.5306199 4.1079817 -0.8070724 -0.41520005 0.90036255 2.3136754 3.1460094	2-methoxy-4-nitrophenyl isocyanate is an isocyanate having a 2-methoxy-4-nitrophenyl group attached to the nitrogen. It has a role as a hapten. It is a member of isocyanates and a member of 3-nitroanisoles.
54679932	0.17632389 7.040223 -4.872856 -5.7578583 -0.36964294 -4.395137 -6.385337 4.424283 -2.9476213 1.0088875 6.3917294 -8.396851 1.2787515 10.822361 3.0919318 -2.9154875 3.9475684 0.90720725 -11.466278 4.4577727 -5.3940663 -3.342607 -1.2677621 -5.4576077 -1.0923036 -2.7174387 0.7327359 8.1343 -3.485059 -5.86329 0.40989354 -0.9172577 2.2468863 5.3656573 1.9059532 5.9469314 2.423373 1.4319628 -1.7755592 1.2624238 -1.9139478 1.5891739 0.6174637 -4.096659 -4.016305 -0.059643492 8.791606 -4.320279 1.4313706 2.5421526 6.8052707 0.53672516 3.2416062 5.231534 -2.6636257 -1.2027408 -0.8461705 -5.405074 -5.0507865 -3.602841 -1.1196169 -3.008091 1.7599959 3.9249544 -4.29016 2.153765 0.86365974 2.5965652 -2.3963242 2.5008368 1.3704481 1.9890677 -5.628508 -2.150619 -4.329029 -1.6894723 -5.689659 5.8929524 8.171218 9.698977 -0.45387706 -3.7868915 0.5388565 4.2291145 -1.8053672 -0.7322405 1.5751195 -0.7136419 10.070815 -4.404849 -4.9211564 -4.7304454 -1.2941077 1.7788862 -0.513888 5.2949123 0.8705054 1.2286111 -5.633753 2.2127101 -0.80872124 -6.197945 -6.49367 -1.9987178 2.837161 -1.1614139 -0.47804224 -3.0051281 -0.81876516 2.4311037 -3.8950555 -4.508162 -5.9360867 -2.4797764 4.9887505 -3.8071907 3.6340926 2.8169656 1.0378609 8.022556 3.4165478 -2.2715187 -6.2553086 0.2680312 6.934112 -7.1114416 9.595952 6.4420404 0.51196694 2.4111643 8.097421 0.10845878 -10.807017 3.652849 8.64691 1.4639671 -1.6893513 -4.4496827 5.100358 7.5788 -2.9754524 -2.054157 -2.477467 4.894957 9.832968 -8.664798 -3.3230062 4.5774374 -7.6738186 -0.6204345 7.952304 -3.5785239 -13.087391 3.2110195 -1.760195 -3.551582 3.8862107 2.088871 1.411523 -8.446325 -2.1204722 0.24058482 -8.136242 -4.709409 4.1469316 -7.1790295 11.910128 4.8893337 -1.811168 -3.9815116 -2.0838544 -0.21405742 7.783 -1.1803821 1.7972171 -3.7805502 4.415191 2.4444199 -5.9055104 -1.426134 7.464737 -1.4880445 -3.626767 -0.3659963 4.89116 -0.85790026 -5.5637455 6.0514092 -2.4942017 1.6427243 10.006824 0.5219899 0.27145234 -3.78313 -4.479844 -3.6926825 0.021697223 -1.918525 -0.76592493 -1.6709081 2.9283667 -8.096517 0.8283104 3.4919813 -1.5440048 2.8209903 2.3671188 -2.7816122 7.903977 2.954225 1.2477033 5.5788717 1.8659828 5.2534585 4.053193 2.5367775 -1.9973655 4.4872694 -2.3172722 -1.472809 1.6686313 -8.668788 -6.758524 -3.0044942 -8.329905 0.21801421 7.169607 -4.411556 -0.5545871 -3.8976412 1.5653517 7.86353 0.12757713 -2.7805266 -0.22744785 0.45252773 -2.224932 0.55789506 2.3396568 -1.1843495 0.9383769 -5.8275 -4.331219 -1.170805 2.7934353 -0.45574248 4.4139447 1.8233993 -3.7372508 2.609385 4.074543 5.5270295 5.2505655 -0.7279076 -6.4220176 -0.9060372 3.854006 -3.2158284 1.596705 -6.1556587 1.1343539 -4.37763 -6.282442 4.750606 -4.4650397 1.6566423 -1.5105685 2.3212957 1.0400056 4.0757494 3.7612517 -2.1199276 1.5206193 8.748326 10.0582485 -5.0298586 4.681781 5.1671762 -0.741758 -1.1887069 -7.9286985 -4.650386 -4.678209 6.898491 5.778265 -2.6733868 3.0195131 0.021561265 3.0334551 -1.2094215 4.591712 0.7677648 7.4704533 -5.8312693 0.4563123 -7.00694 0.39583015 2.9790838 0.712626 1.554127	4-hydroxy-1-isobutyl-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoquinoline-3-carboxamide is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 5-methyl-1,3-thiazol-2-amine. It is a monocarboxylic acid amide, a member of 1,3-thiazoles, a quinolone and a monohydroxyquinoline.
65551	0.4586836 0.42809224 -0.28647137 -1.421338 2.3990548 -1.7046145 -1.0410976 -0.2645978 -0.9350274 1.4439478 3.007759 -1.9321134 0.6716797 4.1357274 0.69426346 -1.7727318 -1.1656964 -0.22941191 -6.010492 0.44934282 0.9881085 -3.59411 -1.1687827 -0.6828932 -2.5826387 0.95358205 -0.9313154 4.5417767 -0.44206205 -3.9386218 0.022312291 -2.490193 -1.059906 0.31204295 2.4904788 2.1376705 -0.975985 5.8411636 1.085557 1.0680823 -1.0588259 0.6433881 -1.384155 -1.1777219 -3.3341932 0.7880512 2.011361 -0.8876408 1.0924641 0.03987059 2.7384462 -2.1366339 2.8627703 -1.2224177 3.06534 -1.9486916 0.29767445 -0.16352539 -0.7358973 -2.1054182 0.30632994 -2.1525478 1.7198944 2.7496996 -0.86997104 2.5486531 0.8231127 -1.4928551 1.0684679 -1.7921585 -0.30184948 1.2805878 -2.297789 1.7672671 0.7676234 1.242608 -4.820096 1.3120986 0.7891962 2.599483 -1.6947651 0.41765088 -0.8628865 2.0155256 0.21732718 -0.9029627 1.9054503 0.5480309 4.4331236 0.13247247 -2.4364648 0.50109386 2.0222585 0.0010889322 -1.7069896 1.2036606 2.7585883 0.7626561 1.3121667 1.0140676 1.3703387 -0.31613234 0.44532448 -0.102675214 -4.5581017 0.73296213 -0.79987526 -3.7135065 2.1776824 4.3566175 -3.0813377 -0.42786223 -4.5864763 -0.87523913 3.5183966 3.5261204 0.4087992 2.595454 0.1590382 2.2229187 2.6965075 -0.6308444 -0.76393294 0.6998009 0.06332841 -9.328168 5.047001 5.211076 0.23217143 4.0390635 2.2365475 -2.2657518 -2.734428 1.3835098 1.6866329 2.915464 1.1208626 0.6441214 5.7837453 1.552604 -2.7423139 1.7962666 0.021572083 0.59440184 4.516246 -4.865113 0.2800871 3.1962264 -2.885763 -0.028648645 1.2392223 -0.3498469 -5.718777 1.0379856 -1.341675 2.1706781 0.2278841 2.631818 5.7689304 -1.1089256 -2.3348594 3.7020183 -2.0140827 -3.2950459 2.5462263 -1.1108105 1.4367793 4.992073 -1.3414522 3.0695713 4.692927 5.7072916 1.0453349 3.548922 0.12043853 0.014845461 6.9457054 2.5384095 -3.519274 -3.4748504 0.7771174 0.99864215 -3.1968124 -4.412222 1.9113213 0.6261309 -4.8989305 2.612774 -1.2688762 1.199895 5.0528946 4.8733807 0.38319504 -1.3899865 1.2873734 -1.1017704 0.64347637 2.6310735 1.2524391 1.3283323 -1.6599288 -0.9455936 -0.056987904 0.1437491 1.893908 0.1347186 0.6338209 -0.109780505 1.8678455 1.3737574 -1.6704355 -0.722238 -0.3374758 -1.9153451 -1.125117 2.3091714 -0.4840825 1.7772504 2.8619196 0.40381873 0.058006473 2.4898992 -2.1722505 -0.35408625 -3.1974652 -1.6618308 -1.7572174 0.43243355 1.2909259 0.94744027 3.5825782 2.3128595 -0.9735604 -2.3999016 2.027147 1.3674098 2.0989418 -0.42744604 -3.4736874 -0.86756605 -0.35788697 1.3958008 0.98558503 -0.99741125 0.5451288 -0.14457336 0.09680594 1.4941653 -0.40601552 0.18611392 -0.3919737 3.6685114 1.3241878 0.4034536 -0.14609367 -0.32990396 0.6849126 -0.4908224 -0.7583854 -2.1094947 1.8894111 -1.7783417 -1.2407871 -2.9659147 3.0841987 1.2796092 -0.033585593 -1.3302827 1.4689049 -0.47553408 -2.0516493 -0.7632914 2.8920856 3.22603 2.085977 0.97423446 -0.6663411 -0.8741667 0.33471885 -1.9761399 -1.2661027 -0.81350905 -1.2244582 0.6412475 1.1855135 0.3736632 2.890886 -0.8314104 0.7480308 0.51531655 3.8417006 2.3736 2.6251001 -2.1428237 2.6753395 -4.623795 -2.4810853 3.0070128 1.8301605 1.6986194	Acetylcholine bromide is the bromide salt of acetylcholine. It is a quaternary ammonium salt and a bromide salt. It contains an acetylcholine.
70680320	-11.8370285 28.460796 14.376165 -5.4462185 -1.7009082 -75.18129 8.558212 -1.1085172 42.67978 17.293736 2.192215 -18.50379 -33.51712 18.259237 17.500647 -9.236076 20.435791 -32.8855 -88.36574 43.922844 -22.726768 -61.911278 -44.302555 -20.932606 -31.698095 9.201207 14.481568 25.745483 5.1342425 -26.630756 10.644831 -12.210034 9.809506 35.204037 61.303516 4.218588 -19.753271 40.848312 8.163733 2.0727382 -40.766804 19.731712 -3.2656312 2.6211164 -14.11454 -0.49499974 -3.7633474 28.252514 -8.912312 78.230095 31.222538 -11.376799 38.430954 10.823286 57.32988 1.6589265 -11.586979 41.580135 -13.839555 -10.194273 21.09447 -29.011967 7.24623 25.679295 -26.527056 0.3323898 22.371986 13.656586 -0.78921664 -26.700499 3.5873387 18.155327 -44.597942 14.528265 -1.2635233 -22.989891 -64.97075 41.195175 -0.27025202 11.551749 -40.435383 -29.697964 -20.854671 13.261571 24.205639 -13.762091 33.25255 11.974554 34.62899 -10.696958 -5.123122 -0.5899526 -0.77123797 18.792244 -8.640527 -11.681625 34.45835 8.460911 -3.4678526 -14.989358 39.057255 -4.092443 -53.851227 -6.150552 31.674957 12.231055 -10.079191 4.630677 5.8003645 24.308704 -28.894417 20.018719 9.53412 -5.953652 56.2044 -35.78034 -16.98939 23.037207 39.35124 31.358807 32.261536 13.735352 -43.321476 -14.398536 29.469812 -72.214584 62.575214 35.742085 -45.422657 32.62243 1.3500571 20.920393 -54.36132 64.798454 81.43949 13.398581 16.019138 -12.390953 67.67043 51.581257 -29.161524 -2.8736188 11.574873 20.623898 83.68231 -37.73021 -28.299778 63.50919 -45.602314 6.982989 27.838436 18.130812 -40.465626 16.989302 4.9733877 20.653795 70.79882 40.93417 76.423004 -17.437792 -72.13983 0.21798813 -36.54942 -3.4004316 21.014608 -11.795694 104.519455 29.659843 -45.617516 1.6717021 29.677113 42.17488 34.446236 -9.2435665 -13.723067 1.603869 58.96366 55.018723 -14.864363 -10.87334 -38.28388 6.2074294 -39.64503 5.857401 6.570863 -9.85949 7.6126003 -27.314154 16.09864 -1.5287329 28.877848 21.624817 12.24751 21.716341 5.0584707 27.97305 11.789133 5.3632607 10.075572 8.35388 -0.31135324 -4.968202 21.442665 51.120663 20.311218 -4.8517 -4.087541 0.3453825 -0.7612121 29.461067 11.093129 -10.5755005 -26.88497 -13.152593 -15.905815 32.904842 -12.253061 -2.4095938 21.804518 -19.281673 -6.189181 2.2679517 -7.170844 38.650036 -21.480396 -33.295116 -36.626762 17.823814 11.795762 23.790672 -0.10512219 10.625872 6.925443 2.239493 -4.5095005 4.872052 38.40895 -2.1741579 -55.334682 -27.509247 -7.949951 -2.1595821 -1.3439109 -11.944662 32.306965 5.9851556 4.585062 -26.164303 -13.049635 -6.066078 16.843822 13.698612 -22.240181 22.724176 20.982853 29.56273 2.8532836 -53.56421 -22.506996 13.252937 -24.47897 -26.772285 9.165821 -5.9445105 8.225453 -15.114762 26.853252 22.76841 41.264053 -13.131822 5.1340504 3.6390283 4.081676 5.6715164 58.13766 52.838024 -9.190637 -26.066738 27.234173 25.27266 -1.5536373 -6.7279105 10.858443 3.0497315 38.486736 -34.201508 -22.286163 -11.708912 46.07814 10.929471 26.12331 -28.452702 69.32595 -9.606933 14.857855 -62.572994 -12.315739 -14.572837 34.18836 17.95741	Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.
46878414	3.9023168 9.402524 0.5598806 -3.2869453 -7.1435056 -14.439537 -5.8623176 -0.5134052 8.104271 8.05293 8.444989 -7.1902623 -7.538409 13.01082 4.090906 -5.4938645 15.212727 -3.63532 -23.875406 9.92685 -5.814497 -22.386818 -14.328374 -1.0096606 -11.938364 2.9717743 -1.2579434 16.803055 0.0073316544 -11.221425 2.8735287 -3.2734497 2.2303944 11.017002 18.85245 0.47118202 -2.2484438 9.0178585 -4.282839 -1.892811 -10.745494 7.6385875 12.728034 -5.528903 -3.1816013 -5.5992074 2.6997116 0.733814 -3.9623673 13.284637 12.690892 -6.490817 11.547917 2.5790637 7.6287913 11.154324 -5.681489 7.8260508 -4.3651295 -0.5774759 9.814736 -10.186068 -3.9676712 16.452589 -6.4997025 -2.632115 8.017598 7.7979946 2.8740022 -6.9491277 -6.095176 4.654031 -10.86617 -0.16520774 4.1354527 -5.570429 -10.413592 19.921408 3.7932258 9.049423 -6.021964 -6.735756 -0.33380425 8.6337 2.9605408 -5.86197 7.445536 -3.9696984 15.923965 -6.3270664 2.5971653 -4.82558 -5.279429 2.3531837 -4.6551785 4.4328237 4.9137015 6.7593822 -6.092521 -5.7558403 5.011887 -13.753305 -14.548269 -2.4849105 14.272436 8.52319 -3.4139042 -9.513958 -1.7476089 7.758019 -10.000164 5.3661604 3.2106113 -3.616136 19.067379 -10.0289135 -2.5232334 -2.1300871 11.085653 14.030819 7.340863 2.617753 -10.592172 -3.8261826 14.1463175 -23.97947 17.95752 9.800455 -8.331399 12.376149 1.9832321 3.9619167 -14.530762 12.231796 25.21943 6.151815 7.1032887 0.40193135 15.441685 15.709962 -6.533742 -2.125781 1.6397796 7.749023 15.362562 -10.492321 -10.474114 12.917949 -12.281875 -2.9071555 3.1200764 -0.2972947 -15.561422 4.27676 4.823685 0.84981835 15.03415 7.4053664 13.654516 -11.25442 -13.693151 2.9076433 -8.136871 -6.8636894 -4.9066586 -2.106661 29.040434 8.624842 -13.850162 -5.785299 4.887524 10.861981 5.4730678 -1.4668498 -6.5754023 -3.3065498 5.9924707 12.26895 -2.747901 2.5268698 -7.4165425 3.4321077 -16.69014 -0.018041998 3.1990411 0.49662143 -5.859486 1.3215084 5.361396 1.264221 10.892753 5.700232 3.1667833 0.13939613 3.4295583 2.523808 13.180151 0.82068795 2.12015 3.19398 0.6534217 -1.9356214 6.869633 19.581085 5.7075424 2.797864 6.11232 -1.4807307 4.488225 9.5686245 3.1523998 -0.96791947 -7.5609894 -11.29647 2.6707406 5.7685947 -1.9830592 -0.5861407 1.734177 1.0266359 5.4610825 -12.302529 -6.128092 3.7797825 -5.9760866 -12.648489 -2.7727873 1.5148077 3.136127 6.329085 2.143232 5.6093707 7.7917395 -0.25230893 -0.99780756 0.30761895 7.5279026 2.8378718 -9.57472 -12.84861 -3.0902648 -4.9848447 -13.569808 1.3870298 0.36280575 -4.3851357 1.1353128 1.8315406 -8.719526 -8.273493 6.0285544 5.2118206 -5.3029757 3.7816184 2.4702208 12.379172 6.891572 -11.040513 -2.52215 -0.998065 -11.284102 -3.0162873 -1.8679777 4.4724116 -5.215707 -7.8919296 1.7590804 0.65444094 9.100347 -0.921987 1.2914565 -3.056122 -1.2964191 11.853023 18.74856 5.61334 0.5034331 2.0074124 -2.6151786 -0.7976949 -14.3735695 -7.174493 -2.261589 7.1922507 8.076847 -11.56151 -14.942689 -1.2228953 19.34769 6.7034407 9.613849 -5.0767508 26.079054 1.0361233 -2.4617355 -22.38864 2.9563417 -6.6948957 6.442776 11.207903	Limonin 17-beta-D-glucoside(1-) is the conjugate base of limonin 17-beta-D-glucoside arising from deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion, an epoxy monocarboxylic acid and a beta-D-glucoside. It is a conjugate base of a limonin 17-beta-D-glucoside.
189087	-0.5362514 1.4170169 -0.2275655 -2.3543615 2.0052996 -2.6052277 -0.9667093 2.4309232 -1.2671933 2.097904 1.6020566 -2.3689878 -0.06650065 -2.4321105 -0.946367 -1.3949817 -0.38168657 -0.19440894 -4.1360836 0.5953859 -2.2906637 -2.9165134 -2.0428007 -4.8408704 -0.42368197 2.3272471 1.4167736 2.414222 -1.4254111 -2.914033 0.47019783 -1.7011852 0.31036234 2.6304188 1.6495519 2.3769176 -1.7201605 4.5014005 0.15043145 3.0488167 -0.84752476 -1.5510783 -0.7323727 -0.33005595 -3.7487643 0.01604059 -0.9812375 1.8864291 -0.51281196 3.348133 1.4827676 0.7088825 1.8648789 2.1798427 2.0738113 -2.188214 2.21102 0.17120042 0.33347628 -2.4510572 -0.40594193 -1.3282351 3.0040274 2.5991826 -0.30232906 0.7337215 1.1769253 0.31239125 -0.038099572 0.58238465 0.3703303 0.70157653 -3.412674 1.4273026 -1.1968246 -0.49236277 -1.8245986 1.1089718 1.3923371 1.3680468 -3.9308167 -1.7898753 -1.3814476 3.1108458 1.9701312 -1.1567094 0.7573274 1.1104522 4.3307543 -1.1993641 -0.55186045 2.3681011 0.47140667 1.9000504 -0.7693083 -0.7574111 1.0169504 -0.8178165 1.1645814 2.2735653 2.0196753 1.7910279 -1.5120212 -0.25833645 -1.4301926 0.35648507 -0.02461651 -0.058202066 1.1523006 3.8746316 -2.9026947 0.70185673 -3.2608645 -0.35894042 1.919257 -1.9359927 0.27002078 1.772776 0.8710188 3.717086 2.7079103 1.0906082 -2.708233 -0.15414321 0.71305764 -4.401151 3.6100297 3.3006806 0.039956346 3.3991103 4.0937004 -0.98637825 -2.3465521 3.559247 2.6647341 -0.9075039 0.07745888 0.70821804 6.891842 1.6252276 -1.4706908 -0.53280175 0.3979215 3.096296 3.9730718 -5.9265256 -2.3539093 5.07768 -4.5538573 0.619869 1.4720304 0.49284363 -1.3888354 2.0307338 -1.6549493 0.74289 4.4288993 3.2365913 5.1671247 -1.2596983 -4.2428865 -0.21434875 -2.9385715 -2.8809142 2.7801564 -1.0341626 3.1562018 3.2161195 -2.9259691 1.6270807 0.96295196 2.645556 0.6351816 0.15601876 -0.12732907 -1.48922 5.618638 3.724811 -5.1288743 -5.293817 1.3450425 -0.2108449 -1.8133917 0.43353608 3.0818639 2.2253745 -0.56002563 -0.17285445 1.5659813 2.088679 2.6468654 3.7602654 -0.40006757 -0.52531344 -1.1851025 1.0410374 0.5784066 2.4093144 1.9004625 -0.015804417 -2.8430967 -1.7933958 1.503243 2.5021014 -0.4703877 -1.9391569 0.7503059 0.9739547 0.032687165 0.9329911 -1.0944065 0.23842466 1.3047621 -2.7275357 0.6343158 1.1356775 -2.7700038 -0.9979724 1.6235709 0.038869485 -0.04850944 2.9349446 -2.0532844 2.3151033 -4.974721 0.17793185 -1.9498101 1.3193538 -1.967451 2.1389663 -1.2433214 0.9878726 -3.4585462 -1.7407005 0.746838 1.7877074 3.0444934 0.04833385 -0.7713011 0.2855935 0.8650734 0.8665849 1.2472804 -0.24771535 1.4593132 -0.28213605 1.2901189 -0.9646369 -1.1803186 2.0162008 3.3314202 0.04250362 0.07748726 1.0714908 -0.87926465 -1.0535759 2.205853 -3.6571984 -0.65565157 -1.3080435 0.81808597 -3.0308716 -0.80886877 -1.4294281 1.8915672 -0.19064845 1.6986026 0.44846848 3.5123212 -1.4998527 -2.089715 0.13871548 2.0389764 1.4856309 1.7264793 1.5900515 -1.5049126 -1.5267924 1.4058806 -0.035548203 -2.151485 -0.79182345 -0.22165003 -0.8647456 3.8795733 -0.871581 0.7812802 0.95562506 2.1699686 0.25141752 4.7421 -0.6050393 2.5835779 -0.0715592 0.66703004 -4.595675 1.4267075 0.657647 1.8991116 2.1599836	N-acetylcadaverine is an N-substituted cadaverine that is cadaverine in which one of the amino groups has been converted to the corresponding acetamide. It has a role as a human metabolite. It is a secondary carboxamide, a primary amino compound, a member of acetamides and a N-substituted cadaverine. It derives from a cadaverine. It is a conjugate base of a N-acetylcadaverine(1+).
44202063	0.32907465 2.5993774 0.2188713 -1.1506331 -0.64322627 -5.884083 -0.43744874 0.6420899 3.209605 2.1010015 -0.16749483 -1.6174779 -3.3091116 3.3813522 1.255521 0.2749613 3.6032345 -2.1110508 -10.004624 4.395049 -2.9988723 -7.2304597 -3.6498876 -3.041301 -3.9444869 1.1222574 0.49401182 4.5687466 -0.3029141 -3.1633592 0.14198023 -1.0073699 1.0725936 4.3775625 6.904127 1.4600511 -1.6316221 5.4283714 -0.97875684 0.6384518 -5.1834536 1.5316057 1.0077195 0.04687269 -2.2224355 -0.36873358 0.4007594 1.2293532 0.20142901 7.032432 2.701597 -1.8842803 3.80348 0.27819788 4.5887885 0.88339835 -0.95370567 3.025743 -0.8636119 -0.62252206 0.983625 -3.0474474 0.7843766 4.7950153 -2.1303523 -1.1328118 1.7508518 1.4835618 1.1223528 -3.212684 0.67064893 2.925648 -4.993387 2.213128 0.27645528 -2.7216332 -6.3045135 4.9238834 0.41902113 2.2463713 -5.056598 -3.5177279 -0.654243 1.889388 2.3850572 -2.3907778 1.7761269 0.7630125 4.378685 -2.257237 -0.8795889 0.77050865 0.83969665 1.0125037 -1.1865605 -0.74506164 2.333123 -0.8578091 0.6819026 -2.1210122 3.320018 -0.958253 -4.3915925 -1.8305999 3.0806513 2.7322307 -2.214914 -1.4484229 -0.50567424 3.8386445 -3.7345114 0.7589773 0.5033146 -0.49786872 4.911268 -3.5127387 -0.63114697 2.4889176 3.3825412 2.7960424 3.1685781 1.2161359 -4.506702 -1.9732066 2.1928632 -8.558181 6.4608526 3.0880148 -5.278034 3.0544417 1.116178 0.39944777 -6.4412317 5.661982 7.7028546 2.0026278 2.2303631 0.38870335 7.051489 5.7143397 -3.243322 0.16792077 -0.30333522 2.3985145 7.412741 -4.090817 -4.2194753 7.279017 -5.4200487 1.7408763 3.102787 1.6962645 -4.471947 0.74340296 -1.0309317 2.2759562 7.6613398 4.768018 7.961121 -2.9205198 -9.0787 0.30731356 -3.6614811 -0.8902629 0.96924645 -1.5934796 10.149899 4.6101756 -5.1316085 0.49330017 3.7333102 4.762439 2.2465465 -0.34114543 -1.2668709 -0.3140067 6.782667 5.4011426 -2.1021628 -1.3994132 -1.7266186 -0.105453834 -5.347005 1.1261957 2.1354687 -0.20995031 -0.8140768 -2.483398 0.7770519 0.8541498 4.0863476 4.2636485 1.3959392 0.25150892 0.2522349 2.5636206 1.7724639 1.6008432 1.7721269 1.1666602 -1.3343956 0.2597205 2.8982244 6.098831 1.5873976 -0.82050735 -0.720431 -0.124784954 -0.4117681 3.213098 1.2367446 -0.7073481 -3.0944438 -3.2781234 0.08448762 2.9834478 -1.057436 -1.2653488 1.523944 -1.8118753 -0.9033676 0.6709621 -1.6539819 4.033349 -3.838196 -2.783345 -3.9466155 2.1942022 0.6980909 0.5739381 1.2188399 0.6487541 0.24431902 -0.48416567 -1.2503678 0.96311665 5.6581707 0.21684913 -5.059279 -3.2662363 -1.0608941 -0.39518094 -0.9767885 0.4736322 3.4372506 -0.589689 0.9103813 -1.3712211 -1.2311358 -1.8723178 3.4120479 1.1220287 -2.3078737 2.0316746 2.0184097 2.1423774 2.7152648 -5.478022 -2.4692223 0.32911974 -2.8619492 -2.6993198 -0.58318794 -0.7396598 0.8258729 -1.3391987 2.6595964 -0.5419649 3.6077874 -1.1714296 -1.0267386 0.57380766 2.093672 -0.052948907 5.5821705 4.6088243 -1.1164825 -3.4642708 0.46830934 1.1166866 -1.2070665 -1.4691429 1.822834 -0.28819036 2.7651715 -4.3461733 -2.463749 -2.1495461 5.4681845 0.95130897 1.9862946 -3.2628536 7.715456 -1.3285537 0.82969195 -6.7865205 -0.17946023 -1.3718206 3.170173 3.0048985	Ascr#5 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 3-hydroxypropanoic acid with ascarylopyranose (the alpha anomer). A major component of the dauer pheromone of the nematode Caenorhabditis elegans, it synergises with ascr#2 and ascr#3 as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause. It has a role as a pheromone and a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 3-hydroxypropionic acid. It is a conjugate acid of an ascr#5(1-).
11388558	-0.271426 5.563838 -5.0982757 -4.0182734 -0.15647511 -3.657567 -6.0252967 1.6595073 -3.6110132 2.3778346 5.0096493 -6.1095223 -0.16421476 8.138907 -1.0048139 -1.4666017 4.4525948 -2.9024684 -8.556101 6.6769357 -9.727243 -1.5442877 0.14007708 -6.311114 -4.79753 -2.3443727 2.141039 6.932073 0.22143681 -4.5879974 -0.96867126 0.7843653 0.98385084 7.0348415 1.8239534 4.1594515 7.8643622 1.165266 -3.2568111 0.42607182 -2.190414 -0.44739118 -0.047137275 -2.871947 -7.276667 -2.5737371 7.594528 -5.287514 2.0567632 0.70782477 6.1844482 3.6080866 4.982742 1.6360676 -1.4706883 0.8609312 2.48374 -5.8810167 -4.9115634 -4.7241735 2.2111478 -3.4874735 3.7408528 4.8125315 -2.847148 3.1807847 3.6520789 2.810131 0.627337 1.6323327 -1.8472828 5.8083134 -5.836588 -1.2924635 -5.225327 -2.1069577 -4.7198014 3.7288275 9.8322115 5.7173905 2.7842562 -0.7999418 -0.65758723 4.6899824 2.1928983 -4.10406 1.8541422 -0.045890927 11.985867 -2.2415183 -8.718458 -7.551675 0.83115447 1.4434938 -1.1274635 4.910847 3.3296664 -0.097199425 -4.711418 4.10733 2.495533 -4.361603 -1.8659604 -1.7604169 -0.5133791 1.6257485 -1.3095976 0.80695385 -1.968487 5.527933 -4.350216 -3.6509087 -5.0012116 -2.3713727 -1.5255152 -3.3578644 -1.2425741 4.200546 0.050476953 5.8071203 4.9355702 -4.935528 -3.6776965 0.9267421 2.5265841 -7.218759 11.340836 7.9911175 0.5392823 4.180342 9.477348 -4.25048 -12.441631 7.281503 6.1350856 1.3934618 -1.3228469 -4.087976 4.362621 4.31485 -2.4949567 1.190679 -0.11833168 5.4837346 8.6851225 -12.971591 -5.0946875 6.696367 -7.6541715 1.5959252 3.1782947 -7.0722256 -7.6001563 6.5725036 -1.8121147 -5.7899437 2.3793786 5.2772655 1.4090009 -6.342814 -0.46893945 -1.2898985 -7.111177 -1.9729341 -1.5279282 -5.8844523 10.937684 2.4463222 -3.3392587 -4.0550323 -3.4707556 0.42163777 9.371343 1.724081 5.1081967 -6.9402604 6.336651 4.115451 -5.6544857 -1.4736271 10.276548 0.8720409 -0.39952263 -1.6450135 7.1566863 0.7507253 -8.144012 5.8009686 0.94657147 5.3995 11.722443 2.2955124 -0.04449013 -7.126975 -0.6657431 -3.9398067 2.0755944 -0.49683103 -0.65484864 3.5979598 3.8659117 -3.7732258 1.6967465 3.3393986 -1.8617188 2.838376 0.05469364 -3.8962402 6.3160043 2.9498768 -0.34770784 3.686268 1.3634468 5.4302635 5.197058 5.0053797 -3.7568467 3.9686575 -5.5479765 -0.855709 4.159322 -6.6391153 -6.563528 -5.037285 -8.992989 0.5732524 3.0109873 -1.1809692 0.111686066 -0.25593796 4.083568 11.263716 0.21788529 -4.1054626 2.6360428 2.8026226 -2.2512417 2.8647213 1.90364 -0.5575994 0.39395726 -1.824512 -2.2883766 3.821881 1.0539182 -0.2360476 4.951209 2.710133 -7.9929547 0.554735 3.8931742 8.129165 8.094681 -0.8851529 -8.278959 0.2744177 3.9758878 -3.5335586 2.345434 -3.9046736 -0.40995446 0.07442968 -5.6946316 1.9288793 -3.5724626 -0.99760777 1.0066863 1.6335138 2.7887692 2.500685 3.2458346 -2.7208292 3.6194448 6.0952773 12.331464 -7.521214 3.4200873 3.9267817 -2.2426085 -2.8862739 -9.669755 0.27618992 -6.8535843 7.0390477 5.7420735 -1.3972145 -1.2714177 -3.2385664 0.16890034 0.7891975 6.7227855 1.6458747 7.55492 -7.0768957 0.64639527 -10.784346 -0.66927785 7.9851675 0.54685545 2.5819695	1-methyl-N-[2-(4-methylpentan-2-yl)-3-thienyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid with the amino group of 2-(4-methylpentan-2-yl)thiophen-3-amine. It is an aromatic amide, an organofluorine compound, a member of pyrazoles and a member of thiophenes.
11826859	-1.4316983 5.953025 -4.2687364 -3.0234663 -3.6809764 -4.5790153 -11.081261 3.8336737 -0.6958469 5.7415495 10.673244 -6.4519277 0.75211084 12.271459 -1.8452898 -0.60453504 13.968341 -0.64527106 -14.781366 6.4928064 -9.673486 -0.55893445 1.6259308 -8.453481 -5.724741 -6.3626146 2.0221188 11.227446 -2.6523938 -5.2187324 -3.1020825 -0.7569302 5.2404823 11.113942 1.3352213 6.146235 10.603132 2.771472 -1.8253917 0.6086949 -2.7790082 1.4898112 0.8205241 -7.3523645 -6.415372 -4.1372275 9.003431 -6.321182 -0.28577912 1.0086559 10.092886 2.63198 7.3679934 3.3394442 -0.32102156 4.820806 -2.7492414 -6.983497 -6.353819 -3.5565586 4.8692155 -0.6238347 -0.057227656 6.5147624 -1.5763574 2.0906694 4.824279 2.8247004 5.44344 5.1406865 -0.31376606 5.988118 -3.5122902 3.2856116 -3.7240095 -2.3787525 -6.5329313 6.0591245 14.145369 6.953934 2.8078318 -4.3098326 0.7923269 3.7227736 1.6406369 -4.0884943 1.3292251 3.5556507 14.022025 -4.109311 -7.575409 -7.3392997 4.1029468 5.1021423 -2.2473464 4.332229 5.783368 -0.7358245 -4.1130967 4.1964884 2.35004 -2.6724813 -3.8180454 -1.4424579 -2.3229675 2.7714386 -0.18478853 -1.4365256 0.5990322 9.19352 -4.575708 -5.5635123 -6.131479 -5.479118 0.33017302 -2.6577337 -3.4325264 2.4863214 2.3321278 4.3936834 4.2190533 -7.743249 -5.3380113 -4.3179374 3.200233 -8.002514 11.3080635 7.869989 1.6489608 8.396965 5.996022 -5.38735 -15.093499 8.415606 10.335282 4.8384476 0.66616416 -0.7707215 5.544499 7.3551364 -3.200918 -1.3397855 1.6642917 6.431267 13.599883 -15.016049 -6.7281294 9.814845 -9.565987 2.1102886 4.793206 -7.444536 -12.10923 6.275261 -0.8090897 -2.2448375 4.4587607 7.079758 4.3509245 -6.155491 -2.2534144 -0.10579996 -10.243501 -2.9728265 -0.89252883 -6.3546686 16.58838 6.3953786 -8.786866 -4.4456725 -0.015749559 1.9017496 10.87995 -1.6050317 7.3596087 -8.30374 11.251458 3.469617 -4.2333164 4.7979074 11.600541 -0.23045751 -3.9044828 -2.5642118 8.898179 -2.239391 -11.610815 5.970373 0.90139365 2.109381 14.215502 2.2018328 1.7826936 -6.84066 -1.0423268 0.35074815 4.4325433 -4.545743 -1.9101179 4.681838 0.8129022 -6.014408 1.7128075 3.312127 -2.7829413 3.8006964 -0.43639416 -6.5530076 8.189793 3.834166 -1.8390385 7.517681 3.3439322 6.054276 7.4412856 4.5584445 -4.147858 3.1984622 -3.096877 0.29535848 6.6350946 -8.50683 -9.429152 -4.4325056 -12.017176 -0.91320956 3.995892 -3.6916518 2.30378 -4.2111697 6.6722097 14.584531 2.9378943 -4.4628696 -1.2152505 4.1301723 0.5185269 2.2344065 -0.07488543 -1.3730544 1.8028398 -4.443001 -2.186957 2.599634 -1.4521313 -1.2021976 8.112116 4.095058 -9.520396 1.5589764 5.6701636 12.398041 10.004814 -3.3509965 -10.407423 0.0350693 4.3711853 -7.3484907 2.7056653 -5.8032675 -0.42579246 0.3113467 -7.4665055 -1.2447612 -8.758911 -3.4744282 -0.21841064 1.4486219 2.8491569 3.2031286 4.981611 -5.0940433 5.072853 10.102012 15.441332 -7.33639 0.970793 5.2078285 -3.437123 -3.5522008 -16.329702 -3.559889 -14.121157 6.598178 4.5614176 -1.3054945 -0.7368541 -7.143955 3.0398462 3.1651876 6.9257097 3.64416 12.9171715 -6.3563933 4.808224 -8.969403 0.8823297 10.035248 1.6127862 6.048165	Butafenacil is an organofluorine compound that is 1-methyl-6-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione substituted by a 4-chloro-3-({[2-methyl-1-oxo-1-(prop-2-en-1-yloxy)propan-2-yl]oxy}carbonyl)phenyl group at position 3. It is a herbicide which inhibits the protoporphyrinogen-oxidase enzyme in plant chloroplasts, resulting in rapid knockdown of various broadleaf and grass weeds. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of monochlorobenzenes, a benzoate ester, an organofluorine compound, a diester and an olefinic compound. It derives from a uracil.
11342	-2.328068 2.6702888 -2.345637 -1.6409371 1.2242312 -6.3569775 -4.659055 2.9265482 -2.0501096 1.861223 5.914105 -5.178707 0.64909565 7.8832073 5.9061074 -0.20288134 4.9168386 0.83972925 -9.175237 3.1394875 -3.7045002 -3.4138002 2.0341873 -4.4759164 3.416656 -1.1630862 -0.6123842 6.930674 -2.4330173 -1.9264926 -2.234584 -1.6944093 3.9901514 2.1831627 -0.8013988 3.0895452 1.3566282 1.7774893 0.87395 -0.28073674 -1.3518195 1.6545441 0.53844506 -5.3465433 0.82728136 -0.997022 7.5645027 -3.446371 1.0087819 4.1069365 3.9636018 0.5748706 2.8569257 3.406248 -3.3620887 0.5740126 -6.1633377 -4.1359663 -3.9663105 -1.0450662 -2.0697238 -0.1564196 -1.3049686 0.25554812 -1.814026 0.31642893 -0.5963441 1.4251615 -2.56414 3.9971368 1.4978684 -0.199361 -0.15163794 1.0280361 -2.0686169 -3.3461273 -3.5310936 6.867685 6.2864585 6.70953 2.0033317 -3.8628345 -0.54137605 -1.0711713 -1.5885664 -0.38561672 0.19554135 -2.8453233 6.314439 -1.3928204 -0.6641413 -6.7759132 -1.0875899 0.8198833 1.8345867 1.7689973 -0.27681148 0.58242905 -6.8197665 0.07252376 -1.8235165 -4.785529 -5.948296 -1.9905965 4.291362 0.19295397 0.07888073 -3.817787 2.3032246 -2.9238956 -3.243089 -2.937067 -3.152973 -0.78243923 6.943062 -4.0548 2.2567306 -1.2036375 1.1625417 6.5335426 1.9971383 -0.21089752 -5.852787 -1.3229874 8.024514 -4.6737633 2.2875605 4.866868 -2.032353 1.0626516 3.2532678 1.3457012 -6.6793375 -0.9006138 7.0367556 4.2726083 -3.4277933 -6.2283964 0.48593056 5.444385 -3.1824565 -1.4941918 -0.8514418 4.986969 8.046931 -4.305135 -1.1578833 -0.1990188 -5.9328966 1.1066595 9.169242 -4.055576 -12.78308 2.5341241 -2.669948 1.949037 3.998828 0.15769655 -1.2542386 -7.026519 -0.8172214 -0.021539718 -2.1331298 -3.1524746 5.810793 -3.1021695 9.357908 3.3164024 -2.3846562 -5.254808 -1.7426765 -0.5583658 5.6537576 -1.6733489 2.601817 -1.9715108 2.7931454 -0.91824096 -5.0522466 1.380634 6.5928097 -2.1782353 -6.3999677 -2.0416603 3.7000408 -1.7501938 -6.0549436 2.333124 -2.5861359 1.0955322 6.6542645 -2.0874681 -0.18549491 -1.1331257 -6.3619986 -0.7235835 4.264149 -1.3398094 -2.4775858 -2.127964 2.3049202 -9.329674 2.7464347 2.2413309 -0.2906167 0.4477722 0.46340257 -1.470449 6.2812552 1.931036 -1.567415 6.587352 -0.3919854 0.4830132 4.160209 0.6687851 -2.419814 2.8979626 -1.326469 -3.4430377 1.966157 -7.5366077 -4.133185 -3.286006 -5.6104937 -0.5108397 6.057082 -1.5607679 1.2922621 -3.864609 3.5582366 7.245785 2.0141613 -0.5709327 -4.147743 0.095680326 -2.4941914 0.28918612 1.4656056 -2.5583293 0.8194213 -5.109417 -3.2854326 -0.060441867 0.8947632 -1.289694 2.3775744 0.01497283 -3.0110965 2.7086935 1.5830433 4.9641337 3.2869654 -0.32110313 -3.823739 -0.69502366 2.269138 -4.885804 1.4804734 -5.1934433 -0.17308736 -3.7600672 -5.413273 4.1567154 -5.971957 -0.098295026 -1.7636459 1.2977059 1.1798513 4.792923 4.1362643 -2.0060499 0.44252956 9.271741 8.369612 -2.9628704 4.104174 5.633539 1.2577884 -1.2860434 -7.099964 -7.344757 -4.63475 5.3348074 4.2381945 -4.815697 4.4886723 -0.76966715 4.928076 0.5362495 1.2047547 1.4765236 5.6564546 -1.4429046 1.6661768 -3.197173 2.3380008 -1.1486161 2.0043502 2.2119682	Anthrarobin is an anthracenetriol having the three hydroxy substituents at the 1-, 2- and 10-positions. It has a role as an allergen.
248269	-4.4424124 3.273714 -1.3582287 -1.9362874 -0.55413157 -7.7151904 -8.467544 -0.5440012 -0.6672776 0.8670353 10.018833 -10.109847 -0.69423425 16.333534 7.356619 -1.1844959 5.074927 0.080267206 -13.621627 8.241851 -2.6253233 -3.8651392 0.6307924 -5.7704062 -1.4307297 -1.8635583 -3.117216 10.365854 -2.2468808 -2.8135223 3.0626922 -0.24109718 5.2474165 4.7730737 2.1035824 5.104679 -0.39432094 2.3917377 1.4831983 -2.770667 0.6961243 5.499111 -2.2598655 -8.737155 5.253919 -8.480525 8.625595 -7.9245205 3.0301948 5.388613 7.588233 -3.2467465 4.4216633 5.0111866 -0.6119805 1.9296496 -4.3728013 -6.0408044 -6.3360353 -2.4215288 -3.608861 -1.9439596 -5.271123 4.9440374 -0.09623318 -2.6615639 1.3516842 0.86199343 0.89028543 5.623043 1.1305153 -0.9612359 -0.68122005 2.6907938 -2.376399 -3.1923234 -9.618428 13.2477 8.132766 10.005334 -0.9404677 -5.8081465 0.14714062 -0.3837777 1.8222867 -0.89016485 -2.9607656 -4.991068 12.928355 -4.1184673 -4.495815 -6.4484653 1.9430184 0.044104844 4.257853 2.0387506 3.1537895 0.40115067 -0.9373003 -0.3762803 -2.3133645 -9.164604 -6.830277 -3.6721904 4.1978593 4.7495174 1.3065577 -10.863417 3.0734339 2.0699446 -4.4060287 -2.8280282 -6.828035 -1.4651674 8.415826 -3.5414703 2.2899196 -0.12120997 2.37965 4.758315 5.332643 -0.053862784 -3.2698665 -0.2791916 9.0315895 -9.864502 7.7205553 4.626438 -6.386371 2.8930018 4.443491 2.164905 -8.773559 4.128416 10.483449 5.3100557 -1.2916086 -2.4213903 1.9954174 8.891761 -4.723936 -1.9023011 -4.503585 3.9757235 10.955014 -8.225717 -1.1556915 0.44890535 -5.8411803 1.9483291 9.071692 -3.0844035 -14.774693 3.9264228 -3.509268 3.3811681 6.2656746 0.31041318 3.3380141 -9.817723 -6.075646 0.620772 -2.8739402 -3.2128723 12.392355 -4.147044 11.282354 8.456906 -4.6245704 -3.0113785 3.7661092 2.4024515 5.746038 -2.103596 2.7861533 -3.2201254 4.919864 2.9147215 -5.5289807 0.9948299 5.58522 0.037590668 -7.2551765 -4.404792 4.4150686 -3.1160512 -7.4683046 4.7616687 -0.06285065 0.82570356 2.9374669 -3.7028072 2.061888 -0.9229355 -5.037068 -2.5299554 3.1418986 -3.756051 -0.8189774 -1.1370326 2.1073334 -6.881053 2.206446 3.8512342 1.2234095 1.259335 -2.9569066 -0.6111638 5.1830287 3.1847892 -4.2797923 5.876639 0.82446253 -0.39745456 5.0079637 2.564327 -1.0271317 6.774639 -0.9401398 -3.0458777 4.390522 -10.212283 -6.548662 -2.0497944 -6.9090886 -1.6483084 10.965233 -2.9293036 2.4021015 -5.0199804 3.6610734 11.572074 1.008121 -4.589449 -2.76302 0.13167885 -3.1836855 0.47717708 -0.4538988 -1.9140377 -0.15832332 -5.720935 -4.1222086 -1.1044554 1.1015688 -2.2351923 5.6794724 -0.7206581 -3.5893772 0.914654 -1.776084 4.504534 7.5716534 -1.8568491 -4.093989 -0.98055583 1.6463429 -6.2309303 2.1061828 -7.0100927 -3.2298298 -5.9598527 -5.6647654 6.537741 -6.629451 -0.2206147 -4.2457457 1.1305652 -0.92109114 5.799211 3.7566469 -4.836132 1.1348504 9.090929 12.5968895 -2.802102 5.8829174 5.1889954 3.934645 -1.1124625 -11.767702 -7.969836 -9.83098 9.992442 6.215683 -5.019438 5.8223867 0.18730815 7.509738 0.14377207 0.80375654 2.058188 10.666582 -4.034315 3.1707575 -4.844085 -0.796684 -0.54015124 1.3848181 9.017908	5,6,7,4'-tetramethoxyisoflavone is a member of the class of 4'-methoxyisoflavones that is 4'-methoxyisoflavone that is also substituted by methoxy groups at positions 5, 6, 7. It is a member of 4'-methoxyisoflavones and a member of 7-methoxyisoflavones. It derives from an isoflavone.
66600965	4.8983045 13.568871 -8.670354 -5.1618257 1.9043127 -5.5076065 -18.171492 2.2663796 -5.991676 7.020552 8.911604 -8.150037 -3.942863 19.177956 -3.0463731 -3.0465899 12.753468 -0.85700315 -12.95238 11.075412 -12.730346 0.5568285 -3.7492623 -10.677878 -8.316284 -0.36341602 2.4338427 11.309409 0.83273786 -1.2429504 -1.0183696 8.141832 5.6168246 12.770502 1.9383471 2.320384 13.122625 2.9908593 -4.144771 -6.1929245 -6.6244726 1.107625 4.252795 -2.7296128 -7.1135497 -5.2803884 12.086301 -12.728974 1.3876803 -1.0787871 8.164061 4.9214544 7.8574214 2.0546603 -3.7215247 6.4123197 0.17030463 -8.358355 -8.691463 -4.2391095 6.7189646 -3.517576 -0.808084 6.4399877 -2.9700134 -0.46917295 0.90135837 2.3586845 1.8587873 5.1623693 -2.023955 5.895011 -4.267176 -3.0940454 -4.533651 -4.6240335 -2.4463425 10.969305 17.41243 5.5039043 4.786217 -7.6288095 1.2619423 3.231803 3.1050675 -6.412063 3.2204218 0.7092861 18.444918 -7.4696474 -12.44131 -14.635644 0.30268177 0.0015642941 -3.9334438 5.6566844 0.81675327 -2.4700785 -6.2643967 6.6318974 4.3314915 -13.310794 -7.5685096 -4.1374373 2.6648405 7.121881 -1.3703144 1.4395308 -2.6934679 8.154955 -5.5771465 -1.0076663 -2.7842987 -5.876829 6.6705728 -12.527919 -2.9484315 3.4903681 3.2762547 9.604544 8.903232 -8.442524 -9.65387 -0.57486725 8.265325 -10.780108 18.567648 8.660421 -1.147464 9.174093 9.213753 -2.9571848 -20.922869 8.578806 18.979893 5.5716133 2.969178 -3.7177644 3.6666794 8.923396 -4.563509 0.61479914 3.635202 11.492132 10.631892 -13.536677 -9.144858 11.966773 -14.077309 5.1239424 6.434219 -8.444079 -9.522905 5.7225747 -4.286364 -6.7340417 8.750995 8.356462 2.1807866 -11.712814 -2.9410238 -3.4999607 -11.846275 -2.6858878 -3.6430821 -10.593673 19.52471 1.429953 -0.7592034 -4.2485843 -6.4829583 -7.3267417 17.703821 -2.4927921 9.243354 -8.25677 6.4224057 2.5677662 -3.8046846 7.98341 13.904238 3.0180037 -3.4429624 -5.2574515 12.842059 -0.92937446 -9.034119 4.0730352 3.4602685 3.7309906 20.5963 -0.9167045 0.3577657 -10.088065 -4.8605447 -4.026665 1.6142577 -4.9753404 -1.9239181 5.4351163 9.424637 -6.101164 1.8331157 4.456576 0.1501525 7.4654794 -3.3855302 -5.18277 9.945292 6.3706684 -0.9773379 10.302757 5.649007 8.889337 13.824424 7.952779 -1.2793336 2.380899 -12.743036 -1.5836153 10.77524 -17.015188 -10.84712 -9.5022745 -10.659049 -3.911743 6.30569 -7.4422636 3.6420639 -2.8024921 3.4092553 12.91764 6.418996 -6.5715275 0.6854987 7.068258 -3.3732386 7.170707 5.991473 -2.4449806 3.2147055 -11.258421 -10.790077 7.5364866 -3.1917295 -2.1891603 9.4605665 7.550362 -9.464891 -0.6798893 8.134446 12.328824 13.702922 -0.4963522 -12.213114 4.4931483 8.902903 -10.436623 3.560594 -12.33005 -5.6009426 -1.3547487 -9.540828 6.6094255 -12.887507 -4.02065 -2.6606736 0.688815 3.0484183 6.440415 1.9895716 0.77711487 6.8825164 8.930883 21.837347 -11.012714 1.4196494 1.1273694 -6.9772906 -4.4762707 -15.151971 -3.4797332 -9.099727 8.556999 2.9886255 -5.3923097 -1.7869711 -7.7859626 2.9777536 -1.3102595 4.137294 -0.11139252 15.247856 -4.908504 3.9410062 -16.830292 2.1012864 10.155056 0.9976039 7.001964	(R)-oxathiapiprolin is a 1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone that has R configuration at position 5 of the 4,5-dihydro-1,2-oxazole ring. It is an enantiomer of a (S)-oxathiapiprolin.
25016411	-2.253064 1.674465 -2.0392668 -8.1806755 -1.1308095 -7.861051 -5.1417875 4.8482 -3.6012473 4.831468 8.438489 -9.790473 5.7407312 9.9982815 8.268962 -3.330749 6.6778946 1.0506877 -14.689764 0.21128099 -2.6193502 -8.837267 -0.70562774 -11.814294 1.5904738 -1.2636755 2.792767 14.501599 -5.5287333 -3.9783273 -1.8074713 -3.049107 4.373955 3.6791065 3.086079 5.8167706 1.3313203 4.586852 1.0797386 -0.78355175 0.18022142 -1.4344864 1.0476797 -9.647431 -3.5994594 -0.29807347 7.0711913 -1.7332686 0.9489901 10.61154 8.050859 -0.73185384 5.9829097 7.9889507 0.2010814 0.59927917 -8.187587 -5.4657683 -2.5177877 -4.151123 -1.3413802 -5.6503043 -0.45025513 5.8346543 -2.7372074 0.3098297 2.2639143 -0.8186544 1.903538 5.3739195 6.24222 1.8733525 -5.9694977 1.7372451 -4.131292 -4.180929 -8.68139 8.436741 9.08734 4.065482 -1.3780954 -3.7358484 -2.2259054 1.3633646 2.4077506 -1.4447308 0.30069765 -3.285908 10.772903 -2.9354258 -1.487205 -2.4901748 3.9458957 0.9215954 1.9394102 1.4093373 4.038059 1.0223124 -5.323403 -1.010313 2.6993043 -6.4266043 -10.735296 -4.511013 1.7915757 2.844844 -1.1088247 -4.270621 4.6276813 -0.2147921 -4.5407367 -1.7479705 -8.353546 -1.1272044 4.117427 -6.201772 2.1458406 0.7177585 3.3356307 12.355061 6.6968417 0.68808645 -0.32216325 -0.2971704 7.229071 -12.076881 7.198236 9.6312 -3.0171938 5.0326066 6.4415255 -0.063907295 -12.173657 1.6841223 12.521266 4.254318 -3.5914423 -1.114653 14.547907 9.9767685 -7.675299 -1.461444 -2.8325195 7.2554436 11.245099 -18.546532 -2.6210165 0.7723655 -12.655166 3.423802 4.9926095 -3.218423 -19.394997 5.1262393 -1.6484843 2.0167053 8.882391 7.0616913 6.6714215 -9.434945 -10.08145 1.8911381 -1.141394 -8.481647 8.32071 -3.470265 9.6344 8.210332 -5.201515 -2.8136034 0.9747212 7.123465 5.9821177 0.91451776 -1.2606376 -2.8292367 9.77837 5.57133 -7.6873403 -1.188687 6.8067636 -2.7520132 -12.2487545 -3.4568238 8.489479 -0.6749079 -8.214844 3.3084342 -1.1942463 4.447573 6.08055 6.0180717 2.3778558 -1.4986936 -6.1431727 0.39015502 6.6025653 -0.7903477 0.2542864 0.043862715 0.11283651 -8.2693815 4.437708 4.24023 -3.3856766 -3.0705056 0.9915359 -3.8038332 6.147815 2.4157047 -4.1691227 7.4613705 1.2189572 -5.561283 5.5194044 -0.8332239 -1.6033609 2.284697 3.981676 -4.36801 2.115243 -0.577664 -9.075168 2.1559668 -12.861158 2.8027122 3.5058157 -0.1256049 -0.44330028 -3.4087682 4.6919327 8.301789 -1.1819736 -5.7348127 -1.3252677 1.5292764 0.033367917 -1.5876273 -1.3450423 -5.4980283 0.54753196 -1.8297715 -3.2452059 -2.1021578 1.176091 -0.54516214 2.0394769 -0.04983609 -3.5806983 6.0750914 3.3151822 6.541497 1.4947741 1.516353 -3.3484666 -3.4713209 4.735864 -8.201983 -0.32645062 -6.958589 -0.38968828 -11.032579 -6.9150677 2.8244336 -6.7179766 3.8962994 2.3821552 3.5180037 3.472802 2.874143 0.0011516958 -3.4477823 2.17576 12.717934 6.9990873 0.012301166 2.5318062 5.7664924 3.421368 -0.73017937 -12.609476 -0.4732906 -7.1155944 3.2995915 8.723701 -5.3227572 3.6599257 -0.25842872 11.287714 4.030418 6.1256943 2.8105745 7.282604 0.061793134 0.8593165 -7.018324 4.8941507 -1.1767409 3.8749483 4.5404997	Bipinnatone B is a member of the class of dihydrochalones that is dihydrochalcone hydroxylated at C-2', C-4', C-6' and C-4 and substituted by a geranyl group at C-3. It is isolated from the aerial parts of Boronia bipinnata and exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a member of dihydrochalcones and a polyphenol.
244	-1.0842394 2.8744123 0.29057658 -1.8195384 0.6677106 -2.9559314 -3.3148956 1.0940063 -2.5877004 1.6923568 1.6729128 -1.4184803 0.06063179 2.5724697 1.5007967 -1.2226157 0.8461709 0.2183109 -3.1135678 1.7551609 -1.9811306 -0.34689438 -0.6061604 -2.7491255 0.041467614 -0.339531 -0.32932973 2.499174 -0.72381985 -1.6270411 -0.8661933 -0.9802219 0.63338447 0.10365152 0.03639036 2.1713457 1.4100703 0.99968296 -0.22348341 0.34467757 -1.882401 0.4947952 1.7944642 -1.2774956 -1.6919354 -1.2021137 2.7624137 -0.7179839 -0.55548644 1.7637118 2.6853883 0.09593965 1.0913887 0.56383014 -1.5311112 -0.84360874 -0.8861455 -1.8863509 -2.3304935 0.06293056 -0.5935825 -0.26654667 0.15716743 1.0228051 0.1072233 1.4592344 -1.5039381 -0.47561476 -1.0021234 0.712638 -0.65447223 1.7373892 -0.60241914 0.6087459 -0.5463134 -0.57116187 -0.67139566 2.6669846 0.5824454 1.82607 1.1787987 -0.9191658 1.0518692 -0.4442959 -1.1253538 -0.48708123 2.0494153 -1.554683 2.9895086 -0.5130325 -0.05880421 -2.6044111 0.045639433 -0.035881862 0.63404405 0.13646963 -0.82830954 0.8034354 -3.2442875 -0.13596027 -0.91702574 -0.6327736 -1.7841158 -1.2563123 1.2324817 0.7031899 0.63878316 -1.0897675 1.13019 0.089651495 -0.5574982 -2.159965 -1.7915522 -1.983489 2.527192 -2.248136 1.6835997 0.74960184 -0.02252853 1.9615173 0.19165747 0.3636643 -2.694044 -0.09485152 2.9651697 -2.731362 0.8149384 2.24957 0.86602175 0.0028205514 2.3106756 0.6942239 -2.675993 0.75786185 2.3163955 1.7544323 -0.85164475 -2.5250716 1.0820537 1.5823537 -1.5807778 0.7227264 0.4404695 1.706891 4.831649 -3.096835 -0.55027086 0.82766104 -2.7611115 1.6325316 4.584935 -2.8862445 -4.7956715 0.7217671 -0.83488196 0.29048786 1.6692715 0.25583285 1.3069746 -3.1908233 -0.8708947 -0.15239957 -1.6453638 -1.344487 1.9974324 -0.4018762 4.952523 0.75821406 -0.99380726 -1.0187246 0.08709947 -0.61484146 2.7623878 -0.46168625 1.2654988 -2.0321686 2.2551954 0.06310993 -3.4360256 -0.8314897 3.1166306 -0.094482005 -2.5677342 -0.13115315 1.7229269 0.23247874 -2.112837 1.0524547 -1.2376885 -0.12063415 3.018086 -0.75969386 -0.57146114 -1.1213211 -2.0622458 -0.48649824 1.3044884 0.43607306 -0.193188 -0.07220315 0.22568668 -3.9558 0.7348206 1.6917899 0.36189428 0.0032749325 0.6498756 -0.7465765 2.5918908 1.926431 -0.11862536 3.097596 0.6544808 0.06804793 1.5848318 0.022263624 -2.0025463 1.37412 0.28377885 -1.8256266 0.80064774 -3.4098065 -2.116806 -0.56890243 -2.9320006 0.09415933 2.6147668 -0.1978116 -0.066328585 -1.5198708 0.4037995 3.1651397 0.99575824 -0.303873 -1.0957123 -0.5397778 -1.3312466 -0.080539 0.25163555 -0.23693363 -0.6183335 -1.9154748 -1.088843 0.14201513 0.24723594 -1.2200465 0.71173674 -0.19624926 -1.9398735 1.3339665 0.59550744 2.6681492 1.2002343 -0.9285215 -1.0609586 -0.6798966 1.5758084 -2.1501508 -0.26338163 -2.2554522 -1.2554889 -1.1237538 -2.4083567 0.9011515 -2.2512393 -1.1859472 -0.66418684 0.52659166 0.34108603 1.8385215 0.5527064 -0.31973484 0.24420172 2.7568839 4.300523 -0.9899639 1.1728693 2.1228857 0.22853023 -0.029858097 -2.5038211 -3.1141775 -2.163005 2.5355613 1.9633715 -1.2036862 2.1018882 -0.041697495 2.1124144 0.23346645 0.79746586 0.70393896 2.7577283 -0.3283654 1.0443411 -1.8995073 0.76045877 0.03560204 0.3563327 2.2007427	Benzyl alcohol is an aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent. It has a role as a solvent, a metabolite, an antioxidant and a fragrance.
5459807	2.5113475 3.1359031 1.3255575 -6.515035 1.0686921 -4.490923 -1.8343122 5.4961157 -4.833949 3.0125356 4.080525 -8.112043 0.061501883 -3.0908294 -2.4297802 -4.5048594 -2.0846064 3.2951634 -6.5673366 -0.27597848 -6.2105403 -4.2827206 -0.754554 -11.346486 -1.8845625 6.6703286 1.4905132 6.490321 -4.797825 -5.301898 -0.29235005 -5.187583 -0.8108139 5.7731767 5.237806 4.9354606 -3.7464983 11.370458 -2.5128255 7.6517596 -2.8080769 -7.469485 0.005181808 -1.4449898 -8.688555 0.6197964 -2.5502625 2.6107144 -0.80092067 5.647185 5.874929 2.986233 4.872872 5.3329597 4.17512 -5.3214417 2.8949838 -1.635836 0.2769095 -2.325088 -1.1573789 -9.537922 1.8699418 9.968408 5.235377 0.48813406 0.0013471246 -2.0313435 2.6503727 -1.6450962 0.48460066 -0.6407823 -4.4659038 4.3469276 -3.115671 0.3031628 -0.5435653 4.112921 0.882292 1.2727464 -6.0225782 -2.7061763 0.57726264 5.011167 2.0681808 -1.3020614 3.1460288 3.8333716 9.028733 -3.5701718 1.5118158 5.9416227 3.4647279 -1.0587541 0.42928383 0.058282644 0.6253662 -0.48388126 3.6500978 5.6655354 4.683113 3.7354245 -4.673582 -1.9275315 -7.241036 4.461603 0.32562274 1.6144433 2.487128 7.588231 -4.3062716 3.9729912 -7.1362214 -1.0715818 1.4093862 -1.1928599 -0.20907962 2.957476 5.1564107 7.5888343 9.791193 3.0419703 -6.249131 -0.9512733 1.6442438 -10.2931595 5.471835 8.972948 0.25220168 3.8448122 10.03493 -5.6789756 -3.910901 3.1445599 5.203159 -2.2915428 3.4507287 2.226277 12.250534 -1.6259763 -5.896885 0.6806404 0.21333274 5.472664 9.056185 -12.310784 -3.398174 7.971699 -5.640617 2.0706236 2.1030715 -0.14766017 -6.6791735 2.2421453 -3.8408186 2.3649635 5.9326925 8.348767 11.147645 0.105815314 -8.858632 2.2539806 -4.275417 -6.8623424 6.0942984 -0.53939825 5.088375 6.848972 -4.306028 6.1798196 2.7980118 7.564018 -1.1532766 0.8379972 -1.9637884 -1.0410773 10.917742 5.0706224 -9.452768 -12.33148 2.4669743 1.0875753 -4.5308275 1.9010195 6.2061105 3.5598097 -2.6457257 1.4102023 4.757381 8.369953 2.6801882 11.284644 -3.392434 -0.21173134 -1.9761076 1.4963392 1.0224057 5.88241 3.6808279 0.51288 -6.136607 -0.8083194 3.0987146 4.0869546 1.3758324 -6.8638825 0.9125009 0.5281161 0.91397464 1.6803873 -3.1243877 -0.6822201 3.560409 -7.401883 0.57498676 -1.5092212 -6.9159937 -2.4351826 6.754301 -3.1992981 -2.6470206 4.538492 -4.0931473 4.3872623 -15.79203 1.0838848 -3.523837 1.119877 -6.218751 5.86672 -0.4295656 1.68419 -5.020855 -4.470233 2.147152 -0.0014244597 9.84668 -0.23858672 -3.1251984 1.023314 0.008354694 -2.363767 2.3865469 -2.4184716 4.451001 2.0785234 1.6783333 -1.4498994 -3.9599779 5.2366257 6.0156965 -0.20425531 -1.3774693 2.9202673 0.2676646 -2.298001 6.091524 -5.7749844 -5.362335 -3.5680661 2.1397266 -5.110438 0.044950977 -3.4349542 4.508083 1.2455561 0.5445317 -5.7755103 7.013898 -3.0559177 -3.941625 -3.0200543 2.223939 2.9920604 1.8280836 8.000252 -2.2814507 -3.3280795 4.543382 -3.6798737 -5.2591915 -0.83341 -2.202299 -2.6035447 7.817934 2.5982437 1.0952308 -0.7445795 5.2515783 3.6521316 8.114467 2.8424854 5.589038 -1.2240684 1.6061143 -8.114925 4.127821 -0.014936373 4.4825935 4.9382644	(R)-10-hydroxyoctadecanoate is a hydroxy monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of (R)-10-hydroxyoctadecanoic acid. It is a hydroxy monocarboxylic acid anion, a hydroxy saturated fatty acid anion and a 10-hydroxyoctadecanoate. It derives from an octadecanoate. It is a conjugate base of a (R)-10-hydroxyoctadecanoic acid.
91825692	-14.185061 34.24008 19.238646 -2.950656 4.3392787 -96.7014 11.773665 -2.112229 58.89607 21.10324 -1.7541997 -23.184181 -45.908947 29.490152 25.50495 -14.022629 25.714653 -43.157856 -115.992966 55.22527 -28.323978 -75.03119 -55.05493 -24.78449 -44.696854 11.212666 13.613036 30.312902 7.82128 -31.248217 11.565989 -9.295787 14.972481 43.353436 82.33451 1.2464919 -24.22035 51.11126 12.336556 0.8461277 -53.10159 21.699326 -9.2768 5.467324 -15.514272 -1.0027238 -4.608176 33.678726 -5.108428 103.01138 36.194145 -15.435728 49.48366 8.297985 77.20434 0.7223231 -18.621086 48.232883 -18.33489 -10.462934 22.323082 -35.49734 5.2629256 27.171255 -31.20952 0.81897163 22.918709 18.95507 -2.3201075 -37.025616 3.8859756 22.456005 -52.889732 22.343323 -0.14860103 -31.44847 -85.4459 54.817898 -4.5650144 12.977223 -49.18067 -35.759197 -26.577557 14.876706 28.292652 -12.521236 43.66537 13.381409 39.933327 -17.368502 -7.666497 -0.28406006 -0.8360877 19.367393 -10.315794 -23.687063 43.891457 13.128423 1.2671733 -18.386442 47.948105 -4.1710105 -67.38794 -3.1195412 43.48048 20.103266 -6.549183 3.7157614 8.369728 27.00562 -36.572353 30.191378 16.982029 -9.069886 71.469894 -46.131065 -20.718506 26.490198 50.87487 38.84278 45.689274 16.564522 -55.22417 -18.43143 33.741844 -97.569954 81.46589 39.71938 -60.44057 41.04932 0.43615377 21.26209 -62.372627 82.47503 103.97794 22.141464 24.66244 -16.75905 77.090904 67.66554 -39.24118 -1.4147539 16.528973 22.099112 108.57313 -39.61785 -37.20369 80.86001 -62.018223 10.301529 42.797993 20.739979 -47.018013 20.54515 -0.017699614 28.353857 89.11196 49.81392 97.70539 -21.774763 -91.80088 4.517524 -43.8874 -3.0132723 29.911913 -13.384101 136.1207 39.395294 -54.93047 0.24725217 40.094887 54.849426 40.74274 -11.203143 -15.497054 1.9703125 66.126236 63.33302 -16.302492 -10.99707 -51.7606 11.683131 -48.539642 1.8600885 6.3887167 -17.215916 12.983933 -39.28551 16.622335 -4.8888516 33.365757 25.956352 13.166535 32.21872 5.3681555 35.11415 8.465552 4.978981 11.078857 11.983197 1.7122037 -9.004488 26.658983 66.75677 25.372929 -5.598049 -11.061122 2.9066753 -3.7493818 38.866436 9.964543 -14.579175 -37.027126 -19.9922 -25.346464 42.75012 -11.784396 0.12009909 24.196163 -28.62013 -10.624226 -2.0840847 -4.8444858 45.9809 -20.69786 -45.888496 -48.449337 16.346292 21.641584 25.479773 -0.55473685 12.265234 12.407185 5.2246666 -10.72429 8.3389435 53.33584 -4.3753405 -68.71799 -31.100935 -14.27938 -5.8922205 -1.6805587 -13.854099 41.23527 11.236324 8.464517 -36.260532 -12.981322 -10.285852 16.844738 16.795128 -29.76944 28.14695 30.301743 42.142864 0.613995 -72.06511 -31.424776 17.950254 -34.186974 -31.322731 11.813833 -7.651229 10.85383 -20.617777 34.27039 28.460695 49.58552 -11.659966 4.687755 2.8834238 8.087909 5.0644984 74.24667 68.109184 -8.988972 -33.466835 37.273014 32.815735 1.4765813 -14.06781 11.841743 2.4536319 48.092186 -44.024723 -28.025877 -19.566002 59.1652 15.8134 26.413488 -30.590275 85.65415 -8.273674 22.780235 -73.57242 -14.04838 -18.552795 40.870434 19.641924	Alpha-L-Fucp-(1->6)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-beta-D-GlcpNAc is a branched amino oligosaccharide (dodecasaccharide) comprising two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide units linked (1->2) and (1->6) to the alpha-D-mannosyl residue of an alpha-D-mannosyl-(1->6)-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine branched pentasaccharide, to the beta-D-mannosyl residue of which is also linked (1->3) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear trisaccharide unit. It is an amino oligosaccharide and a glucosamine oligosaccharide.
146170785	-3.6839168 5.909807 -0.12547323 0.06378171 0.23279685 -18.352386 1.387713 1.2393025 9.090756 3.7814097 1.2879497 -6.1593127 -7.1761017 6.154153 6.412403 -3.028374 4.0232096 -6.539061 -19.57299 9.876305 -7.1530848 -13.575093 -6.8366437 -5.383597 -5.3188004 1.1207446 2.9283204 5.3053074 -1.5862368 -4.341278 0.7873032 -1.2436599 3.532802 10.173112 11.073664 3.5953925 -3.9051528 7.602824 1.3174744 0.11826885 -8.204281 3.145246 0.17122161 0.9306674 -3.395188 -0.36535197 2.446408 2.6710086 -2.6811965 17.1105 6.1981525 0.6230279 9.376872 3.5562239 9.773118 3.5337644 -6.328887 7.3639383 -2.5706172 -2.6424296 5.324353 -7.2781806 0.29003018 3.8203468 -7.2820835 0.57806057 4.95254 6.143179 -0.9994226 -4.0645666 3.4000924 1.4430802 -7.177535 1.7924588 -0.72944725 -7.818505 -13.713332 10.607373 3.9692302 5.1221094 -4.695857 -7.2573643 -3.7541366 2.9543848 4.1757755 -3.236813 2.767402 2.622866 8.040935 -2.5527844 0.18106428 -1.7417399 -2.3358035 3.7201998 -1.4064162 -2.7903092 9.148826 0.22658178 -2.307308 -1.302316 4.708055 -1.7249591 -13.600446 0.07625407 9.330727 2.0934317 -3.2642446 1.8952196 1.7870759 1.3871272 -9.582289 4.76204 3.5095892 -2.9550858 11.134781 -7.0085588 -2.319257 3.8401005 7.130858 10.491654 8.985141 2.078833 -10.545345 -7.2714534 7.130303 -12.320353 13.954626 5.514459 -10.062458 7.063455 1.2956222 4.3821483 -9.523011 11.961204 17.421885 3.6161394 5.4729915 -4.8106446 13.018385 11.989938 -7.057607 -1.2617424 2.354172 3.619685 18.978394 -6.543703 -7.9680824 11.744414 -9.08984 0.60103315 9.022768 -0.64235115 -7.391522 2.1580539 -0.04492496 4.092724 16.414629 5.007929 12.602369 -3.8424416 -12.818623 0.8813134 -7.074537 1.282451 5.456113 -3.7114983 22.613537 5.231401 -10.349898 -3.3251586 6.590715 8.250889 9.013853 -1.8558294 -2.5714 1.7967777 11.717902 11.552594 -2.395346 -0.18976223 -6.976107 1.9619752 -10.432716 -0.28163075 1.4005864 -1.2149556 1.7502334 -4.780847 4.7369285 -0.38104877 5.9621916 5.313554 4.872028 6.6915197 -1.5113058 3.59954 5.5415745 0.33953974 1.190883 0.19849065 -1.8547039 -5.995932 6.161183 12.686434 2.92186 0.76480126 -0.4570604 0.3571088 2.7311177 7.9063773 0.19761242 0.05784361 -5.112285 -3.1540956 -0.8936749 5.1565733 -2.2163217 -1.1671795 3.3451269 -6.2617593 -3.3551698 -2.2743711 -4.1574287 9.070453 -3.553225 -9.574264 -5.857414 4.32171 3.7254872 2.7278845 1.6428422 5.483941 2.1098115 2.6882753 -2.7012157 0.22803658 7.4179997 0.08589478 -10.950575 -5.4464555 -3.113668 -3.4325426 -3.9452393 0.073412836 5.3919063 0.48414457 3.7761745 -5.8132873 -3.3706884 -2.925695 3.959962 4.60961 -4.914897 6.149213 2.1961966 5.062602 2.4816778 -12.126299 -3.34945 2.995096 -4.508023 -6.5236864 2.2398763 0.23573437 -1.2519346 -4.9253597 6.3525677 4.700731 6.5949492 0.70970553 2.5531025 0.051002532 0.33976063 5.944311 12.376019 9.146874 -0.27818906 -4.1276693 6.682306 4.071945 -3.659071 -2.3849268 2.085525 3.717647 11.96702 -9.978324 -2.6469183 -2.9232593 11.900939 4.1380906 6.310043 -8.1142025 14.942151 -1.8076042 1.4298726 -13.243836 0.16796057 -4.51831 9.014175 4.177868	L-threo-hex-4-enopyranuronosyl-(1->4)-D-GlcpNS is a disaccharide consisting of L-threo-hex-4-enopyranuronose and 2-(sulfoamino)-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a 4,5-dehydro-D-glucuronic acid.
439350	-0.43779147 1.8548906 -0.83699834 -0.53234106 -1.9968737 -1.7674937 -0.91884625 0.24321786 -1.5815861 0.86676943 2.0806816 -1.9174047 0.21992573 1.872519 -0.0030630976 -0.52566695 0.52491874 -0.17618544 -3.473704 0.9338923 -1.6465576 -1.29156 -0.7691352 -0.60730374 -2.060913 -0.18285203 0.6253702 2.3150399 -0.5960322 -1.052291 0.30491108 -1.0936385 -0.81067526 1.5687487 2.8833652 2.3448918 0.1748901 0.08435592 -0.7898092 0.83667815 -0.03290467 -0.6963508 -0.49940252 -0.52445966 -1.3927417 0.48183048 1.0365678 -0.04897958 -0.44053477 1.3109273 1.8620862 0.3993873 0.73728555 0.35460284 0.3774907 0.5741931 -0.017358258 0.30551976 -0.30289066 -0.73364145 -0.02569832 -1.4263568 0.9547062 2.0532126 -1.064349 0.75421494 1.6784534 1.0339313 0.30526978 -1.3721049 0.7506486 1.6756685 -1.0858781 -0.17728233 -0.51422906 0.011533931 -1.3162417 1.3470047 0.60502595 2.0725555 -1.2605855 -0.5570975 0.22004983 1.2971803 0.3434016 -1.5969361 -0.019048698 -0.35430306 2.0722659 -0.6487861 -0.55774605 -0.6561092 0.11334996 0.23223774 -0.2665909 1.4467254 -0.12921771 0.3738359 -0.8799132 -0.025790527 0.8541823 -0.65374714 -0.999097 -1.1006606 -0.07733634 -0.31278604 -1.4374652 0.952304 0.21904336 -0.25035727 -1.6333871 -1.6301156 -1.6233611 -0.45728666 0.1230793 -0.16183415 -0.9394913 1.411669 0.56085896 1.3104912 0.70117974 0.7066774 -0.42769957 0.092582814 0.3355075 -1.8615406 1.9577472 2.0290468 -1.0783498 -0.215661 1.6282545 0.052209213 -1.381715 -0.07093902 0.696702 -0.9890631 -0.105580136 -0.1810056 2.0992544 0.31581962 -0.186575 -0.19647421 -0.29180652 1.4459584 1.3882314 -2.1861134 -0.6180811 0.89358896 -0.6199399 -0.7936586 -0.049076445 -0.6404386 -2.5029614 0.774364 0.9750844 -0.3929149 0.33364654 0.7100968 1.1110709 -0.7647291 -1.0359488 1.5011842 0.50066006 -1.221161 0.69660753 0.1979662 1.263365 0.62380624 -0.116362736 -0.43555948 -0.69377565 2.5933628 -0.017619923 -0.3519863 -0.9757818 -0.12274693 1.7394226 1.1409296 -1.090415 -1.9811878 0.0143279135 -0.19468337 -1.6836879 0.42709857 0.7283578 0.09600898 -0.5856281 0.017321587 0.94791913 0.72807765 1.0325394 1.8203952 0.88587165 -1.0603709 0.602262 0.5395831 1.1597366 0.32185334 0.40039068 0.2545305 0.08896299 0.58630073 0.716182 0.61459494 0.83057034 0.57266223 0.14326653 -0.06432532 1.5541537 -0.10448478 0.9696269 -0.18870166 0.20917453 -0.3849048 -0.28210065 -0.17948072 0.63051134 -0.15854982 0.45141202 -0.5380173 -0.64149874 0.40063015 -0.31204903 0.52239245 -1.0612354 0.5531882 -0.9202987 0.35583743 -1.4440113 1.4195822 0.28614885 0.6718799 -0.059624977 -0.14959057 1.6581068 -1.1370666 0.08777252 -0.83126456 -0.98873353 -1.509207 -1.2987765 0.106734425 0.81738615 -0.47606617 1.1650622 0.77254057 -1.4742801 0.13027269 -0.96403 0.8488014 1.1914936 0.44587097 0.4487161 1.3651311 0.2889163 -1.0391098 1.0464103 -0.04619319 -0.05517487 0.9218575 0.42322144 -0.60913235 -0.80615866 -0.45023522 -0.553256 0.9440415 1.8968502 0.12500857 1.3899221 -0.20538989 0.17025596 -0.9938536 -1.3176916 -0.01631324 1.1777611 1.1892236 0.9117786 0.7142512 0.77357745 -0.42440525 -2.0422332 0.8640149 -0.7457372 1.611723 1.9819943 0.110172786 -1.077848 0.31908405 1.4121537 1.2308635 0.86737794 -0.06967452 1.7067691 -1.7872647 -0.94931084 -0.95421296 -1.2576368 0.04408049 0.5950597 0.011724114	(R)-lactaldehyde is the (R)-stereoisomer of lactaldehyde. It has a role as an Escherichia coli metabolite, a mouse metabolite and a human metabolite.
54676228	-2.544081 5.3661313 -3.8055723 -3.0059953 0.25268143 -5.80291 -6.1126347 2.8319702 -3.869363 1.7515924 5.016158 -3.7143335 2.1063957 4.984594 2.6569884 -2.9463694 3.3181164 2.227026 -8.094904 4.497032 -3.8432055 -1.4952207 -2.2701268 -4.4866147 -0.015780568 -3.1670897 -0.6659554 4.43576 -3.5248 -5.46282 -2.0314949 -1.1667678 2.2104502 4.001051 -0.42202166 5.315946 3.5297012 0.7879233 0.96657944 0.7407129 -1.5011133 2.271741 2.5626893 -2.8957868 -3.589451 -3.044347 8.101727 -4.847238 -1.6887563 0.5887023 9.000215 1.0921863 4.309987 4.269008 -3.2572188 0.32070804 -3.4764495 -3.7912967 -5.213978 -1.3506848 1.0011305 -1.0018101 -0.1916687 3.4697192 -3.006289 3.5179532 -0.75720465 1.0268446 -3.206832 6.326881 0.64522195 3.6724997 -4.476447 -0.86241233 -2.7559152 -1.2415994 -5.9735355 5.3053417 7.515201 9.491548 2.2950754 -2.807399 1.864735 4.6652637 -3.3817801 -1.268187 3.0586548 -3.2563326 9.590447 -2.7973697 -2.901889 -6.240589 -1.7779088 3.2633877 -2.2610238 3.0985007 1.3834327 -0.2440922 -5.961568 1.7427138 -1.4795147 -4.7705927 -6.6655664 -1.8380185 3.9550421 0.25540665 0.24579749 -4.554854 -0.35636553 2.3807511 -2.8287947 -4.6423535 -4.778095 -3.7231376 5.6683435 -2.942328 3.1114304 1.8991598 1.2581873 5.862305 0.32831252 -3.6585782 -6.103849 -0.9638242 9.783716 -5.699032 8.178715 3.9197001 1.9492867 2.9172156 5.866127 0.2580332 -8.767913 3.6017094 8.613361 1.9622324 -1.3325205 -6.2672467 1.380607 6.9710116 -1.1416932 -0.27616972 -0.40078488 4.0928755 9.861497 -5.616933 -4.1522827 3.3441494 -6.869769 -0.32015693 10.008306 -6.0273294 -11.613488 2.7883415 -0.71690667 -3.5638924 2.536758 -0.25823885 -0.38062426 -8.090291 -0.023063771 -0.26285446 -8.465319 -0.39289504 3.6672554 -4.755467 12.328147 4.2145925 -3.670766 -6.481283 -1.192258 -2.4976532 8.951973 -1.1390394 3.381637 -4.4307203 4.396158 1.2149694 -5.011441 1.8551234 6.606981 0.21438573 -4.2760653 -2.0868456 3.587213 -0.010688052 -7.853372 5.382607 -3.0402625 -0.23363058 9.435656 -2.0125875 0.3934811 -3.8223643 -5.608637 -3.4710584 4.0428524 -0.253505 0.1620095 -0.49780625 2.0322394 -11.8682575 1.9156781 3.5392187 -0.14151816 2.9340398 2.7358572 -3.0870614 7.586889 3.7087884 0.37677884 8.302086 3.2944753 4.6387796 5.961943 3.2078605 -2.8971996 3.022769 -2.382464 -1.2534826 2.9471426 -10.883371 -5.2478266 -3.4538488 -7.4179015 -0.34351528 8.173973 -4.8494334 1.1867157 -2.70441 0.8266985 9.161787 2.9313102 -1.7632928 -1.3248096 1.3166443 -4.2338433 0.23023313 2.0946589 -1.3993657 0.20974678 -6.957491 -5.851169 -0.30778542 -0.9751013 -3.862574 5.0036874 -0.12051576 -5.45395 1.5140399 2.9660285 6.850604 4.9150696 -2.447781 -5.4540734 0.561781 4.442585 -4.6267056 2.040757 -5.9236994 -1.360148 -2.8636775 -6.9130692 2.3591614 -6.10465 -2.5456727 -1.323343 3.6061368 2.5473218 4.935827 3.048873 -2.52829 2.6681669 11.521509 9.279999 -6.130239 3.4855645 5.8219786 -1.6594968 -1.7496662 -9.207654 -7.0772815 -5.9981437 7.6790576 4.900938 -3.4214535 3.9352772 -0.24803704 4.114105 -0.99502003 4.9501276 0.4350294 6.710734 -2.3516006 1.3601086 -5.9819684 2.6788902 2.6568668 1.597772 3.6552594	Piroxicam is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic acid 1,1-dioxide with the exocyclic nitrogen of 2-aminopyridine. A non-steroidal anti-inflammatory drug of the oxicam class, it is used to relieve pain and works by preventing the production of endogenous prostaglandins involved in the mediation of pain, stiffness, tenderness and swelling. It has a role as an analgesic, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antirheumatic drug. It is a benzothiazine, a member of pyridines and a monocarboxylic acid amide.
2406	-2.823865 3.5957203 -3.72971 -2.528982 3.1188803 -5.042864 -9.545851 -0.50759184 -1.1997209 -2.548027 8.133737 -6.6793528 -0.12639987 6.587397 4.0848308 3.1900141 3.304029 -0.0632753 -13.900194 5.2701406 -5.4206214 -5.672003 2.756342 -5.3933578 1.8018271 1.4392393 -1.9774182 7.489624 -0.40820393 -4.1646657 -3.3473454 -3.6759863 7.795619 7.5382333 -0.9317371 6.7986298 1.4329976 1.4348912 2.6284153 -1.8009225 -4.016289 -3.3681073 1.2933233 -6.693671 -0.301607 -2.7627988 8.688154 -9.11336 0.036219284 4.8155975 4.364558 0.8062126 7.5005884 3.621616 1.4646848 5.642098 -7.1663566 -2.5407887 -5.706712 -1.1477088 -2.238987 -0.26950103 0.60677814 4.7410927 -1.6023657 -0.12163983 1.8885621 5.3744717 -4.4531555 5.3914557 4.4106245 4.016987 1.1415021 -1.8372902 -3.3602095 -2.085375 -1.1561148 5.574499 9.982345 7.726889 2.738146 -3.8599977 -0.89140415 -1.49362 -0.8754064 -0.92241025 -2.05129 1.0627928 9.258265 -0.40574405 -1.6415787 -6.202937 0.122696355 3.1557057 1.5140487 3.6769838 -2.9039536 2.5505235 -7.828975 1.1724648 2.9669101 -4.2981596 -7.729586 -1.9408826 2.8890493 0.3363216 -0.7499603 -0.7289969 0.86952794 0.9679849 -2.889375 -5.688199 -2.33339 -3.1414511 2.7012239 -3.336298 1.9511435 0.58578193 -1.4483504 4.956624 3.5508616 -6.1208944 -4.9945 -3.2312732 5.208974 -2.4530613 5.2707005 1.9230187 -2.0343819 0.4259912 2.4550018 -2.305553 -8.771809 4.696251 8.356218 5.2671623 -1.4388623 -2.9014819 3.4669914 4.571866 -0.41964707 -1.1078258 0.031911463 0.63676167 6.4831553 -9.106694 -4.298601 3.2864935 -6.988152 -0.4505949 7.0312843 -2.5696874 -9.242984 0.81642306 0.43850756 1.3763359 7.1014442 -0.91609573 -4.974637 -5.3597946 -0.20916244 -0.7250895 -5.2994695 -1.8770875 4.163247 -6.3989153 13.37274 4.8117347 -2.8011801 -3.42109 -3.9475842 -1.219129 8.160087 -4.472689 4.502027 -4.0190697 3.5957978 -3.9562564 -4.132102 2.0511868 4.3663406 0.79163295 -5.6171026 -4.8196177 6.4349117 0.12052126 -8.518368 3.7221665 -1.7443604 0.2506592 9.699361 0.88981396 -0.60913986 -1.7927912 -6.5682926 -1.8374972 1.9668833 -5.9320073 -1.5808742 -4.313507 4.631438 -9.656162 4.6139383 0.9978306 -0.36356726 -0.22819418 -2.778198 -2.5090876 4.5474405 -0.6755074 -5.7057285 9.028399 3.3589098 1.1821856 5.75041 0.3454756 -3.30832 1.4721727 -3.5065897 -1.0818447 5.576126 -9.447684 -4.7151504 -1.6194626 -3.8285453 -0.5533829 5.946747 -10.795443 3.1976867 -5.2895308 6.6502476 8.745266 3.6714337 -0.6796433 -2.9266162 2.033242 0.32262638 1.4349657 -0.6134753 2.9850402 0.576877 -7.645005 -1.6128684 4.492705 -2.4861376 -1.5932193 6.8099527 0.9434744 -4.405076 0.19390841 0.99359673 5.6498103 4.203011 -2.6787264 -5.659057 -3.7511494 4.413167 -1.4626554 2.3470106 -5.8381453 0.98585314 -1.5522529 -4.7089543 4.76548 -7.206375 -1.5084918 -0.058298834 1.5875654 1.8385835 5.0046496 4.0307765 -4.7213836 1.8389752 10.880346 10.613074 -6.8343773 4.186428 7.688962 -2.50952 -1.5904887 -9.626573 -6.9581814 -4.4886007 5.696573 2.9856334 0.6581923 4.265356 -1.8804759 3.1301484 -2.1058218 1.597198 4.960846 2.1184213 -4.937485 5.9958954 -0.074874416 2.822294 4.445735 0.4948324 0.26802042	Bithionol is an aryl sulfide that is diphenyl sulfide in which each phenyl group is substituted at position 2 by hydroxy and at positions 3 and 5 by chlorine. A fungicide and anthelmintic, it was used in various topical drug products for the treatment of liver flukes, but withdrawn after being shown to be a potent photosensitizer with the potential to cause serious skin disorders. It has a role as an antiplatyhelmintic drug and an antifungal agrochemical. It is an aryl sulfide, an organochlorine pesticide, a dichlorobenzene, a polyphenol, a bridged diphenyl fungicide and a bridged diphenyl antifungal drug.
54669843	-5.285791 2.2426984 -1.9342912 -0.9877955 -0.77701074 -8.221338 -7.069734 -1.0502021 0.07320513 0.5914756 10.932769 -10.584957 -0.46325958 18.216381 8.190765 -0.11834872 6.0550346 -0.049679074 -14.942898 8.882791 -2.5242686 -4.2545047 1.9211562 -5.568029 -1.0468972 -1.9903781 -2.9402833 11.606595 -2.0235229 -1.6150193 2.9395585 -1.3213339 5.868497 5.3760905 1.8742354 5.7337985 -0.4187772 2.6475523 1.9240069 -3.3668685 0.8164377 5.119434 -2.9039686 -8.903781 5.0161896 -7.676543 8.940274 -7.820677 4.649 6.3699527 6.7879853 -2.6660838 4.308198 5.853836 -0.64654213 2.289222 -5.0867834 -4.910012 -5.584466 -3.3855622 -4.4107594 -2.3371465 -4.7987103 5.4028983 0.29967904 -3.6674573 1.6441038 1.0677232 0.5640545 5.3132696 2.4229436 -2.5119598 -0.7556938 2.6406426 -2.364465 -3.4615834 -8.759136 14.289168 9.0603 9.981374 -1.7743556 -6.5763865 -0.25961065 -0.6039395 2.1845667 -1.1168424 -3.5589526 -5.1496453 13.628706 -3.744546 -4.1389203 -6.8138313 2.3667593 -0.3810929 4.418208 2.7744353 3.2646132 0.038917586 -1.466298 -0.51430035 -0.52242213 -9.136429 -7.5354304 -4.355725 3.9050934 4.712039 1.3824443 -9.094015 3.9606025 1.2420266 -5.3369813 -2.3867013 -7.2359753 -0.75496316 9.032471 -3.6812196 1.7829934 -0.5869887 2.9086528 5.356702 5.9549603 0.74086136 -4.6655226 -0.8390603 9.550276 -10.292265 7.279462 4.958813 -7.64726 3.4330077 4.333526 1.9933618 -10.567094 3.5480173 11.798536 5.896807 -1.7090062 -2.8297465 3.2824075 9.297693 -5.186646 -2.2634742 -4.7261243 4.806868 11.821539 -8.495754 -1.6334411 1.028236 -5.963187 1.6196812 8.774754 -3.0702434 -15.88769 4.6339746 -4.131886 5.0442953 7.1349363 0.36356986 2.943271 -9.547367 -6.323729 0.7628036 -2.9545412 -3.8498938 12.924228 -4.4418654 11.668599 8.862072 -4.1189785 -3.5131507 4.03343 3.7462082 6.3392525 -2.2028162 3.195905 -2.1716013 5.409413 2.581177 -5.807273 0.8745992 5.2209926 -1.1562041 -6.995653 -4.2151337 4.538711 -3.2327812 -7.7413607 5.057229 0.9656605 1.1753031 3.0477123 -3.1140585 2.295851 -0.8771548 -5.2462525 -0.71199757 3.3212283 -4.3098884 -0.98231834 -1.869148 2.362998 -6.839563 3.2731175 3.632711 0.76494956 0.5024913 -2.683411 -0.61245555 5.460719 2.9126432 -4.3986745 5.972317 0.5097706 -0.70502067 4.67237 2.0814428 -1.3975947 7.533828 -0.76879036 -3.0026114 4.2833157 -9.778131 -6.2260957 -0.9218506 -7.590292 -2.7081523 10.594943 -2.7492352 2.1975677 -5.274924 4.5996723 11.31879 1.1852663 -3.8095086 -3.1361232 0.24941984 -2.7617502 0.31772602 -1.7635522 -2.2387655 0.5546304 -5.8583307 -4.000845 -1.4802505 2.1210399 -1.222513 5.3648844 -1.105983 -3.6474452 1.426563 -1.8018045 5.116566 8.07405 -0.6254149 -4.6583676 -1.3314049 1.7054981 -7.380279 2.3923779 -6.5768776 -2.6039405 -5.9861884 -6.046665 6.289231 -6.424915 -0.03230883 -3.4371643 1.3396323 -0.19521263 5.742148 5.007905 -5.4337854 0.91031975 10.155383 12.297693 -2.6301653 6.194298 5.671969 4.775009 -1.4095616 -12.478648 -7.896685 -10.154371 9.1713 7.095754 -5.3280005 6.5650043 0.38667923 7.1584053 0.2945943 1.2836177 1.3875962 10.553566 -4.8251476 3.4777198 -4.4635453 -0.738263 -1.3481333 2.3029287 7.6563816	Diplotrin B is a tetramethoxyflavone that is flavone substituted by methoxy groups at positions 3, 7, 8 and 4' and a hydroxy group at position 3'. Isolated from the aerial parts of Mimosa diplotricha, it exhibits antiproliferative activity. It has a role as an antineoplastic agent and a plant metabolite. It is a monohydroxyflavone and a tetramethoxyflavone. It derives from a flavone.
154101	1.0657061 4.867366 -0.76601744 -2.067679 -2.0481894 -3.0917315 -4.9877257 -0.5905798 -4.9813466 1.7595323 3.924864 -2.977643 0.2063965 3.7549324 -0.24208318 1.0813929 3.3728156 1.0925245 -3.5596995 4.4920635 -3.7217622 0.63221395 -1.0481803 -3.594382 -2.347332 -0.88797396 -0.38923392 5.548151 -0.4404131 -1.8964987 0.46325794 -0.33614781 0.78434825 3.1473267 2.4037886 0.5156112 0.5153925 0.8926609 -0.37901786 0.6633121 -3.5052028 2.8355587 3.2703497 -1.0548743 -1.1490462 -2.5680513 3.301379 -2.1118248 -1.5910132 1.8788812 4.8808002 -0.22550857 0.009990782 -0.17576241 -1.617086 1.2014551 0.58166 -0.75447655 -4.0977626 0.08160888 -0.36490917 -1.2596265 -0.30802086 4.9549184 -0.51585174 1.6368448 -1.0768769 1.4378905 1.4320133 -0.4423254 -2.0169034 5.2990685 -1.9445075 -0.9403868 0.2523399 -2.2966483 -2.8751655 6.8553433 2.5408459 5.4823737 -1.718717 -3.0070825 0.17436105 3.425397 1.2682978 -4.0830693 1.51886 -2.8157332 8.53814 -1.5818387 -0.18649732 -4.0001073 -1.4941463 3.7957678 -1.4441781 4.3610454 -2.1895745 -1.1432731 -4.078473 -0.8148147 0.013794366 -4.5245547 -4.199127 -2.9436524 3.6954117 0.9533522 -2.2648644 -4.595888 -1.8443105 3.7616491 -1.1969643 -3.8631904 -2.3120341 0.17106737 5.3463597 -4.0735865 1.9376019 1.0080448 1.6200995 2.267803 -0.58837044 0.5987535 -4.778438 -2.1042888 6.148266 -6.2869368 5.701886 3.1071622 1.4324706 2.0779316 3.947444 1.2022241 -7.9703126 4.650268 4.94346 1.6105663 -0.09181832 -1.9674952 1.4220725 3.04724 -1.9644902 -0.4528043 0.55341697 3.7625284 6.044003 -3.6341631 -1.7321416 3.7586348 -2.2587771 2.5276484 2.054323 -1.5648038 -6.7466044 1.7346523 -0.016156085 -0.91488075 2.870185 0.42578727 2.70501 -5.8568206 -2.8850248 -0.7980017 -4.8549743 -2.7289162 -0.835724 -3.6937158 8.749438 3.6154191 -2.0455987 -1.999555 -2.40985 -0.24614197 3.4987955 0.1685105 1.6592264 -2.3750463 1.3125033 2.5773242 -4.6884885 -1.1435009 4.831401 0.47079504 -3.469967 1.1607478 4.3147297 -0.72080743 -3.149824 1.4920849 -0.6867757 1.0542785 5.380151 1.3861074 2.705285 -4.4106708 -3.9561718 -0.9106006 3.9703774 -0.10711382 -0.45853788 0.84260786 1.8455416 -3.2073574 2.7691486 4.1050158 2.1396837 2.025761 1.709945 0.58498985 2.1325665 5.057734 1.1892474 1.5219669 -0.18518236 0.63174474 4.4367104 1.5355421 -2.0908432 -1.2359536 -0.7714963 -0.16387516 4.394621 -4.352803 -3.0873415 -3.1590703 -5.3671503 -1.0704013 2.0384748 -0.6385363 -2.088683 0.58254075 -0.32465652 3.8482537 1.078662 -1.0375483 0.03068272 1.8950887 -1.5111874 1.2066245 0.10079015 -1.8648479 -0.28289327 -3.6907268 -3.2082682 0.3120594 -2.8796058 -2.357026 1.7076962 0.73987675 -4.2446237 1.061784 2.1493318 3.8644772 2.6015563 -0.5484063 -2.496428 3.097616 2.913612 -4.826447 0.70010495 -2.5945292 -4.601286 -0.2804773 -4.0140653 1.4630048 -4.6125317 -2.091258 -2.3747962 -0.4189044 3.4345014 3.0134742 0.37994844 -1.7289813 -0.23146372 4.524755 7.061877 -4.333399 -0.24679591 -0.22383514 -1.7977662 -2.5449457 -7.2252026 -5.2501497 -5.388167 4.001713 2.564958 -3.0563297 1.5517086 -2.0733256 3.4881227 -0.8318602 2.5405052 -0.4561108 5.9484754 -2.0106597 0.067524165 -5.507016 0.110942364 -1.4719373 -0.3114751 4.542217	Dexmethylphenidate is a methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have R configuration. It is the active enantiomer in the racemic drug methylphenidate. It has a role as an adrenergic agent. It is an enantiomer of a methyl (S)-phenyl[(S)-piperidin-2-yl]acetate.
138911128	-4.860258 7.8768945 0.80609804 -3.1311643 -0.057400458 -22.971764 -3.876473 1.781243 10.606572 2.7995017 6.6771107 -12.533716 -10.007103 19.792896 11.252597 -0.36403427 10.495497 -7.6312175 -31.273308 12.805917 -9.471064 -18.98487 -7.2460184 -8.597422 -5.8128304 1.7655709 -1.0476404 11.305837 -0.5391172 -6.920235 1.266 -0.3925435 7.028582 9.203466 15.172112 4.02449 -3.8516083 9.30862 2.5613878 -1.9467113 -9.363134 3.4528933 -4.2892714 -7.767302 2.7793267 -1.956085 7.2405963 -0.45330247 3.0704782 22.21978 10.585939 -2.5763702 9.5902195 3.4251442 10.739608 3.5343645 -9.854584 2.503438 -5.49327 -0.8028901 -0.40127435 -7.185439 -2.940826 3.4048324 -4.8638563 -0.17385724 4.1908026 6.86475 -2.9089906 -1.9634469 3.965961 0.46595317 -9.072728 4.43593 -2.5554848 -10.110006 -19.247604 19.46511 8.445078 9.953546 -6.411278 -10.49591 -3.0146503 1.9195439 5.247857 -2.4427636 4.7095942 -1.2329457 14.173195 -8.061277 -3.6834118 -7.755318 -1.7473934 0.28229725 1.1379225 -2.2115283 7.970027 2.7502084 -2.8956704 -1.7736336 6.605957 -10.453671 -16.279854 -1.5248063 14.13251 5.2210464 -0.4752084 -3.5038793 3.275087 1.2052677 -10.624953 4.000596 0.92023325 -1.9856381 18.84768 -11.775652 -2.0373707 1.5950948 11.676496 12.470737 12.228278 2.4829588 -13.026484 -6.424123 11.649131 -21.138105 16.956238 10.431538 -16.740574 6.8385043 1.4667014 3.7395453 -16.944561 11.620618 27.239191 10.751921 2.2979019 -8.734346 13.660368 18.92091 -9.205199 -2.9268878 -0.92134166 7.7408204 25.279701 -9.774339 -7.4061046 11.490206 -14.547693 1.0897491 15.768831 -0.6871337 -21.357006 5.1348386 -5.9047327 6.1794553 19.19728 6.295057 12.656299 -12.767725 -14.586232 3.1687698 -6.5131702 -3.846385 14.95427 -4.4712415 30.472225 10.375648 -8.997732 -4.327023 7.033164 11.425676 11.13065 -4.33965 -0.7807112 0.111742236 11.317265 8.451121 -4.9624357 3.17673 -5.3855352 -1.3926535 -17.528868 -4.4849243 2.6897895 -6.613585 -4.449381 -0.75608635 0.9254719 -0.4079669 10.263024 2.9499865 3.1182833 6.7670403 -6.1666074 2.4993365 4.7597685 -1.6753638 -1.3131942 -1.7432075 2.3007872 -8.985449 6.1205587 12.809559 1.8981922 -0.14999892 -4.809847 -1.3047426 4.168646 6.7449245 -1.7649746 4.1054454 -5.867516 -2.570035 0.70733815 6.8896203 -0.87516105 6.082158 0.6972979 -8.582718 0.11740539 -10.660222 -5.420049 3.5597308 -7.8207927 -9.1472025 2.648166 -2.4379838 7.639415 -4.60836 4.041221 10.771987 5.9973273 -0.80759203 -7.967287 -2.1529253 5.3786592 0.21484795 -9.349278 -6.7694545 -2.24566 -9.265594 -7.9214115 -0.5444833 9.28167 0.16453645 6.245762 -4.921869 -3.8720322 -1.9295238 3.4660354 8.23812 -0.72025084 6.1637845 0.90781635 6.3441353 3.632383 -16.46769 -1.6483374 -3.2117918 -6.9795423 -7.7284555 -3.6057856 5.2809505 -7.4567227 -1.4063426 3.899451 2.6028814 7.070257 4.8307858 5.9688215 -3.9984045 0.1857062 12.75944 20.581835 8.806628 4.4120326 0.34188354 6.8584247 2.5418315 -9.4095 -10.764386 -3.7029166 7.4961796 11.701206 -11.605646 -1.927149 -4.3911805 16.945591 5.93057 1.7553153 -3.1428971 19.975002 -4.3675666 5.2575655 -14.36699 1.161762 -4.9873853 7.0912123 6.44205	Quercetin 3,7-bis-O-alpha-L-rhamnoside(1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 5 of the flavonoid moiety of quercetin 3,7-bis-O-alpha-L-rhamnoside. The major species at pH 7.3. It is a conjugate base of a quercetin 3,7-di-O-alpha-L-rhamnoside.
45480642	-11.982337 26.199858 11.367928 -2.1418934 1.6036932 -73.60651 9.586052 -4.941236 45.869667 15.075767 -3.6543586 -16.209917 -41.076588 32.52891 22.13358 -7.1981363 23.335165 -33.19777 -94.15754 42.478264 -24.125278 -59.422676 -40.063606 -14.6471195 -35.98184 10.03287 5.324386 24.098015 8.369937 -22.886477 10.311054 -6.04742 8.685458 32.92823 68.46208 -2.9421167 -19.321407 38.79229 4.5186687 -0.98456824 -42.16961 15.226304 -9.558015 1.3758074 -9.495498 -3.9555976 -5.30291 23.8288 -0.51241356 80.78913 26.08913 -12.736478 38.953445 0.6687027 60.960514 4.106876 -17.514318 38.59814 -15.676603 -3.9326818 15.180976 -26.618198 1.8325951 22.398533 -23.08584 -0.669778 16.38544 18.685812 -1.5897604 -30.887241 0.09843902 15.384516 -43.14601 18.951605 0.9446453 -26.72873 -67.66566 43.49674 -1.363621 12.799457 -40.87409 -24.131842 -18.77998 12.653869 21.48121 -9.795555 31.76841 5.616931 28.262253 -14.080272 -7.915452 -0.9448419 -2.9178386 10.954387 -8.878423 -17.72162 29.86027 11.798485 6.667137 -16.324356 38.07854 -8.255841 -49.48618 -0.33140138 39.27346 18.617533 -5.165165 1.0260599 2.7556467 18.517223 -29.648233 25.443611 15.285228 -6.653496 55.178135 -36.843407 -13.384648 20.337059 39.531693 27.562866 34.536667 14.189716 -39.38666 -14.475767 24.414783 -77.42654 64.503075 27.612326 -51.229706 29.163061 -1.8818192 12.274522 -48.7425 64.2762 80.558395 18.439737 18.58227 -14.649316 54.05927 54.10062 -31.896725 -2.088311 10.974538 13.06678 78.55775 -23.249348 -29.348507 59.964535 -49.50694 7.0062757 31.949265 16.952305 -34.380257 15.983524 -2.398655 19.282526 69.10661 34.53419 72.02872 -19.476543 -68.20509 7.305929 -30.24021 1.1175007 20.700289 -7.8906884 104.766464 31.1614 -42.61619 -2.9998326 32.85304 45.809414 26.06401 -4.91495 -12.9174185 1.782111 41.891518 45.29273 -11.398931 -7.469587 -43.505825 8.479914 -37.569057 -0.5310469 1.3317922 -17.2926 8.294267 -28.158945 13.236387 -3.8268661 22.348915 20.829271 10.664122 26.350931 7.300827 22.75814 5.7813888 1.8662126 8.7055235 9.131726 5.5477347 -4.1626296 21.448097 53.45735 20.10588 -1.463716 -11.295071 4.275281 -2.241921 29.238134 7.3301616 -12.183455 -29.96057 -16.525822 -21.313972 31.683603 -3.0025766 2.4768245 13.158074 -22.26358 -8.983575 -6.131555 1.0581968 33.65019 -15.15337 -37.421417 -37.336716 10.817016 19.748978 16.99678 0.8164902 10.337673 12.441359 5.211147 -10.637341 4.742063 40.31054 -3.9910376 -52.96379 -24.878689 -13.827285 -4.41406 -4.178001 -8.118526 32.286037 10.570071 8.556396 -27.50993 -8.387318 -14.2205925 13.471964 11.898307 -25.59762 26.250546 24.716015 33.24472 0.6342944 -54.428577 -22.50402 19.254383 -31.26544 -18.775879 6.7772865 -5.6089687 7.567911 -12.757191 25.331509 19.918564 38.445137 -5.8278346 4.4801645 -3.5237925 3.996432 2.2117188 55.98337 48.342026 -7.384383 -24.416048 26.412964 24.63038 -0.5115626 -13.1419 9.58022 5.465704 34.52147 -32.473724 -24.576538 -18.353685 46.906082 12.8572445 13.895807 -23.397491 64.21047 -8.527259 13.415144 -55.03826 -10.3356285 -17.208921 27.914288 11.999243	Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc is the branched decasaccharide formed when two molecules of the Shigella flexneri O-antigen core pentasaccharide alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc are joined end to end via beta-(1->2) linkages.
70678661	-3.5619962 5.9109297 2.7685945 0.028684244 0.8213787 -20.82657 1.5664139 -0.23620817 11.028966 5.0449023 1.6594878 -5.5556364 -8.883342 6.1492114 6.314796 -3.8373911 4.1428456 -8.344723 -22.705593 11.588225 -7.2147913 -14.294716 -9.951456 -5.545403 -7.5081196 0.6067221 2.3579135 6.5605392 -1.0137893 -4.847848 1.1187688 -1.7609595 2.3609543 9.751907 14.158444 1.8550813 -5.634729 10.093398 1.6786758 -0.66058403 -9.333148 4.2325263 -0.069827735 2.5913527 -4.175282 -0.3565263 0.8694677 5.354546 -2.0893455 20.28617 6.6390567 -1.4476494 11.1633 3.1537666 12.508847 1.6294987 -5.4463515 9.672392 -3.9918394 -3.5457938 5.394649 -6.8439155 1.0680993 5.004197 -7.8601036 0.6894971 4.7325287 3.746321 0.1622309 -5.824785 1.8249465 3.260951 -8.417078 3.2255368 -0.7486409 -7.2856574 -16.650045 11.523306 1.3788822 4.0507255 -7.1438293 -7.419113 -5.108288 3.440776 4.73762 -2.748903 5.8826103 3.2846618 8.471367 -2.4166522 -0.8844249 -0.25857288 -2.098665 4.616808 -1.3198137 -4.1796684 10.485146 1.1862694 -0.8188435 -2.2097685 6.148298 0.101317324 -13.768767 0.18876794 8.32995 3.1311102 -2.8529646 0.30789518 2.3928275 4.578968 -10.315782 5.480074 3.871709 -2.5714118 12.712239 -8.253372 -3.2256982 6.0158825 8.032173 10.153554 9.330854 3.3114133 -11.258673 -5.8690796 7.6589737 -16.488935 16.033274 6.512187 -10.645329 8.022061 0.81551224 3.6641467 -10.8502035 16.302765 18.056465 3.4988196 6.4799924 -4.0379853 14.938265 12.469202 -8.677965 -0.44192046 3.266662 3.646247 21.994642 -7.0429606 -8.143578 15.333701 -10.990015 1.2709441 8.837814 1.6720302 -6.634182 2.0103781 0.60324585 5.4126697 16.963448 8.257058 18.36483 -3.405467 -16.499063 0.97390956 -9.668664 0.79712844 4.954399 -2.8747773 25.445005 6.2326818 -11.798245 -0.62480855 9.161983 11.001631 8.68073 -1.7040877 -3.3382373 1.1322132 14.093373 13.960262 -2.9838636 -2.4100952 -9.47703 4.8462987 -9.385933 0.89652246 1.6969128 -1.5889966 2.6628728 -6.5640244 4.270587 -0.3399203 7.3810225 6.0397143 3.9596443 6.9756556 0.68399185 5.1025515 3.999264 1.4074025 1.3334116 1.5692828 -0.7660583 -4.336717 7.018316 13.179095 5.176787 0.49787432 -1.5661495 1.3550591 0.6974193 8.960624 0.4789409 -2.3276467 -7.290161 -3.123148 -3.6278493 7.7040496 -2.2654362 -1.2182559 3.409968 -5.8105893 -3.4645436 -0.39879796 -2.8548207 9.536885 -3.6310315 -9.870067 -8.095728 5.171029 4.5042567 5.5272703 0.18521391 4.5562944 2.2166343 2.3660872 -2.2118273 1.0887033 10.550273 -0.55372816 -14.496663 -5.8643074 -2.6078691 -1.275409 -0.57823414 -1.7943236 6.3691807 2.3679671 3.5877433 -7.2920856 -3.566901 -2.2455544 2.8789153 4.238325 -5.1620636 4.909614 3.9792545 6.688786 0.52011484 -13.629632 -5.342365 3.224412 -5.5178638 -6.5738935 3.1990833 -0.7241986 1.1305041 -5.516181 5.847309 6.20364 8.642069 -0.82029206 1.1332686 -0.44274488 0.7382648 3.5606444 15.3277855 11.980459 -1.3158807 -6.9817886 8.086526 4.8403435 -1.6699679 -2.323447 1.8694724 2.311767 11.608898 -10.047567 -3.2141995 -3.4172952 12.826705 3.7810767 7.5196166 -7.3861127 17.365187 -2.3667262 3.3364289 -14.347432 -2.8195872 -3.4145598 9.472031 4.061036	Beta-D-Galp3S-(1->3-)-alpha-D-GalpNAc is an amino disaccharide composed of 3-sulfated beta-D-galactose and N-acetyl-alpha-D-galactosaminyl residues in beta-(1->3) linkage. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
91852090	-5.133362 7.534025 3.8364208 -1.0784256 0.66643536 -24.481882 3.4105034 -1.2905905 14.636562 5.8588123 -0.26936635 -5.638447 -11.311356 6.396083 5.956739 -2.218147 6.8716507 -11.836784 -29.142382 13.354591 -7.4131002 -21.268974 -14.007052 -6.198353 -10.559843 2.8328547 3.9914443 7.761521 2.2984498 -9.268559 3.2882917 -2.698746 3.798932 11.38882 20.38274 1.5627041 -6.2066326 12.728291 3.4751456 0.93226635 -12.816804 6.3261623 -1.8321171 1.0998803 -4.4659076 -0.9361621 -0.8721296 8.141764 -1.2617815 26.405794 9.536414 -3.7607028 12.989429 2.1028795 20.379892 0.39574522 -4.6479897 13.24732 -4.005087 -2.4560182 6.646803 -8.699333 2.6651554 6.643341 -8.949763 1.3872167 6.840312 5.173245 -0.6062203 -9.256445 1.5836358 5.5590634 -15.918647 5.0309973 -0.4641075 -8.136417 -22.515125 12.951859 -0.13802803 3.5494509 -14.570392 -9.502837 -7.3670883 4.5345397 7.5768485 -4.285001 10.684147 2.5611854 10.554415 -3.893043 -2.968852 0.44283992 0.13168015 6.6250987 -3.326817 -4.2689204 11.849802 3.1143684 0.57134557 -5.100363 12.517616 -1.7895625 -17.22983 -1.0462453 11.489663 4.316517 -3.0736234 0.62558097 1.7572235 7.7756777 -10.490589 6.9279675 3.0092118 -1.936221 17.762896 -12.256903 -4.0079455 7.937044 12.569398 9.76214 10.611275 3.7994857 -12.642931 -5.252686 9.095725 -24.01379 21.812351 10.655694 -15.801583 11.282049 0.34856135 6.8441453 -17.683502 21.69162 26.1752 4.653022 5.367838 -4.3910317 21.622158 17.648317 -8.711044 -0.8452543 3.3423471 5.9571548 26.91783 -10.653865 -9.483578 20.702354 -16.081308 1.6380756 9.819437 4.8900266 -12.812774 6.424426 0.6512736 5.3769293 22.72818 11.764593 25.155619 -6.6268773 -23.945461 1.5523949 -11.51309 -1.3353034 7.2693305 -3.5855553 33.58266 11.181848 -15.066868 0.080266014 10.721078 14.841996 10.194668 -1.2078006 -3.898058 -0.071256414 17.666183 17.514732 -4.703267 -3.1556835 -12.701946 2.211509 -12.868365 0.8636312 1.2956055 -4.334737 1.8803232 -9.038652 4.105013 -0.8714063 9.46164 6.630891 4.259363 7.328735 2.0135047 8.090927 2.7342873 1.8105036 3.2753491 2.7564526 -0.50321704 -2.668211 6.5540447 16.956707 5.295389 -1.0582861 -1.4932034 0.7996197 -0.37785175 8.835125 2.810757 -3.4888735 -8.438732 -4.276492 -6.051102 11.355976 -3.146423 0.00023750961 5.8595862 -6.451584 -1.9094206 0.7162114 -2.4867435 11.827965 -5.5581107 -11.029668 -12.030315 4.579763 4.4703097 6.6166463 -0.4091518 2.820309 1.958529 1.1205618 -2.8477259 2.191882 12.063017 -1.1803275 -17.23334 -8.223214 -3.4916666 -0.7571883 -1.317591 -3.8183088 10.302756 2.4838924 2.7574935 -8.792822 -3.6438098 -3.3998547 5.0016627 4.6668224 -7.2747416 8.322391 6.822509 10.501413 0.96533936 -17.437338 -7.24196 4.8721952 -8.380014 -7.2362556 1.8241696 -2.061927 2.221921 -3.9420717 8.587731 7.482526 13.269932 -3.0736752 1.0320522 -0.17266937 2.6896963 1.9641335 17.748173 16.417902 -2.9174473 -7.9299765 9.493308 8.814862 -1.4288242 -2.6324663 4.213813 1.327251 11.738479 -11.168976 -6.871773 -4.6222777 14.990465 4.2665334 7.8000145 -9.090472 22.028753 -3.0892506 4.4806175 -20.0736 -3.712202 -4.4908504 10.216394 5.300523	Alpha-D-GlcpNAc-(1->4)-[beta-L-Fucp-(1->6)]-alpha-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosy and beta-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
11807014	1.5828658 2.3032827 -2.259001 -0.9121059 -3.4448838 -2.5633376 -4.5819125 -0.813028 3.149901 4.687661 4.030983 -2.7480128 -1.1583979 8.987183 1.788081 -0.4873339 7.528597 -1.3442998 -8.2978945 3.3890414 -2.2047386 -8.97513 -7.080671 0.60487986 -5.473598 1.5041132 -0.07921752 8.734894 0.51690835 -5.080606 2.509231 -1.0681334 -0.35593066 4.3559017 7.866561 -0.74064386 -0.3859693 3.472706 -3.8736832 -1.7081985 -3.2540932 3.8883383 7.6247287 -2.4013474 -0.3546413 -5.275157 1.3864468 -1.2448354 -0.7958723 4.0360184 5.8295107 -4.799024 3.9244735 0.22087556 2.016169 4.5056667 -1.6721218 3.8312244 -1.2055143 1.2161465 5.0312877 -3.487643 -3.264506 9.080141 -2.8418462 -1.6397989 3.0414174 5.14722 2.3667948 -2.3219995 -4.084752 0.42044824 -4.1578913 -1.2981092 3.4401798 -2.1354952 -2.3286436 7.795375 2.6765378 4.4406514 -2.2446897 -0.31174254 2.623946 4.949355 0.676836 -3.922209 3.1379218 -4.4283953 7.8262577 -3.4053133 0.7817662 0.31571975 -1.9129156 1.2591653 -3.4321733 2.9600859 0.8303369 2.921467 -2.0862591 -2.200727 0.6230823 -7.241871 -5.5826564 0.6021435 5.6632485 3.5738804 -1.3829104 -6.5124516 -2.4653015 3.2844312 -3.8221095 2.3459322 0.9943946 -2.369881 6.388063 -4.488318 -0.37329572 -0.6756832 4.7149773 4.7701974 1.3280096 1.9219398 -2.4673824 -2.1288166 6.8320007 -9.2714815 8.367609 0.75613457 -2.3448427 6.507423 1.702222 2.1435926 -6.879295 3.520138 9.255464 2.5056791 3.2073865 1.4871703 5.2416873 7.4082613 -1.5059792 -0.5197564 -1.1957996 2.2692869 1.446173 -3.5590909 -3.3381147 3.5240588 -5.2600036 -1.8668065 -2.1003246 -0.70170265 -6.608532 2.651575 3.0990229 -3.0651555 4.6760354 2.427855 3.4686003 -5.0468173 -4.5015044 1.441393 -3.4703598 -2.1166015 -3.8667371 0.22091238 7.510526 3.6908047 -5.817191 -3.5269473 1.0190705 3.8393853 1.9214606 1.0284053 -4.0856953 -2.777292 0.14565831 5.4841714 -0.27045268 2.9688964 -3.3020904 3.427776 -6.000327 -1.1282862 2.0804844 -1.2069907 -2.8461626 2.1402647 2.1218822 0.05841957 3.777931 2.3697991 1.3381935 -1.6498984 2.5812082 -0.8114432 4.270595 -1.1543262 1.5023863 2.8674242 1.4355466 -0.9235068 2.1929212 7.6191254 2.0575614 2.5973299 3.1376052 -2.0197659 2.108665 3.2833464 1.333577 -1.0325427 -1.6815153 -4.8351336 0.57102084 2.6944256 1.268753 -0.76762813 -0.99999213 -0.014370397 2.3902352 -5.972969 -2.921495 0.32110938 -0.9301063 -5.3780026 -0.866698 0.057282194 1.3706551 2.0100741 0.469457 0.99037826 4.0545197 -1.610711 0.94734114 1.0364376 0.7678703 0.336312 -1.6252159 -5.604023 -2.9468405 -2.2742882 -5.3138337 1.3559827 -2.0294933 -2.5238726 0.7039017 1.9256598 -3.0707674 -5.613344 3.0662134 1.8543764 -1.6274045 1.9917626 0.30151135 5.2476363 3.7554057 -3.1945398 -0.0078749955 0.112358056 -5.6834154 0.34956157 -3.7717595 0.15212995 -4.516462 -2.4017148 0.8955027 -1.3473016 2.7152 0.4689969 0.27411997 -2.6745524 -1.3562709 4.521044 4.6674275 -2.2110617 0.33538198 2.2977705 -1.5400712 -2.1929219 -8.841466 -2.1990411 -1.285053 4.555688 1.231642 -4.7051554 -7.6824203 -0.19424905 6.333758 2.5247662 1.3279889 -1.6802423 9.493834 1.6773388 -2.8229275 -9.041862 2.4483588 -3.0112772 -0.5915804 5.6844325	Arborescin is an organic heterotetracyclic compound and guaianolide sesquiterpene lactone that is arglabin in which the exocyclic double bond has been reduced to a single bond. It is found in Artemesia adamsii. It has a role as a metabolite. It is a gamma-lactone, an epoxide, an organic heterotetracyclic compound and a sesquiterpene lactone. It derives from an arglabin.
2733916	-4.097719 4.8101525 0.25896874 8.651614e-05 1.9068203 -12.732887 -3.0804243 0.7319568 4.869108 0.06290786 0.91209424 -5.233386 -3.8086808 8.924152 5.309375 0.21298577 5.289583 -2.3890908 -18.072826 8.083459 -5.588066 -7.023389 -3.2281327 -5.845751 -3.8862424 0.18474746 -1.5586085 7.178704 0.67976534 -2.6714764 -0.46940643 -1.4402037 5.8562903 5.000136 8.538712 2.4747036 -1.3487847 5.022969 1.4784853 -0.9434411 -4.919505 -0.44721472 -2.5230305 -3.4602134 -0.42337096 -1.6064365 4.365077 0.38664412 0.47111115 10.688013 5.433014 -1.4229668 7.1355057 3.2000384 5.48265 -0.20070016 -5.0696807 0.098764464 -4.5730963 -1.85179 -0.8804558 -1.4005221 -0.39761704 1.783871 -3.0734322 0.7879557 0.2472866 2.1978374 -1.9038562 -1.0802045 1.2305616 4.031101 -3.1275508 1.4869462 -0.92567235 -3.4762924 -7.9969835 7.4557548 5.604411 5.4771357 -1.0187159 -4.4351745 -2.1040347 1.2926922 0.43242168 -1.7229725 5.0099173 0.19917502 6.7165475 -3.2966542 -0.3459325 -2.7985668 -0.8416875 0.57966363 0.10746148 -0.14957431 1.9939517 2.0120237 -3.3949575 -1.182703 3.5094986 -2.313912 -10.084287 -2.1376257 7.2381396 2.379139 1.6004397 -1.1712282 1.4059263 2.7008636 -3.8157513 -0.66467774 0.45592877 -2.3321023 10.877347 -6.8838477 0.47746152 2.282453 6.734969 6.589831 6.215325 -0.6520143 -9.726835 -2.309311 6.0339675 -11.469512 8.864456 5.095289 -6.454542 5.8369074 2.5016663 -0.53653187 -10.415775 7.9758043 14.767281 5.5688424 2.7647593 -6.114614 8.14223 10.931255 -5.93605 -1.1034842 1.9955815 4.2936287 14.904426 -5.7899446 -4.4166107 8.167685 -9.544818 2.099766 7.9147506 0.25479063 -13.087419 1.1497014 -0.72928876 2.8417377 11.729544 2.4702263 6.1917186 -5.3318405 -6.529969 1.4293385 -5.646144 -2.8999465 5.675387 -4.574128 16.29281 4.660268 -4.35453 -1.6445652 1.277445 4.484888 8.019718 -5.423061 2.4663317 -1.5810169 5.2724752 3.4178872 -2.9883595 0.33965164 -0.0293445 0.5244928 -5.779763 -2.4845736 4.7955794 -3.8903942 -2.8151433 -1.0824491 0.27817282 -0.6764308 8.372141 1.227081 0.7832341 2.7837613 -5.2009764 3.866108 2.897952 -2.691292 -0.54438573 -1.0351137 3.2563574 -7.2983313 6.2194147 5.173434 2.605446 0.042237878 -2.9758778 -0.9469609 2.5420601 5.215786 -3.2804973 5.0394197 -2.7606356 -1.3296361 2.771509 2.9433775 -2.0053804 1.5986185 0.33660167 -4.362143 1.4885176 -6.7071486 -2.1358967 2.9532123 -4.5758557 -5.225021 -0.65003955 -4.3220997 5.832486 -2.0925164 2.1940322 4.4056478 3.574258 1.5742264 -2.6286416 -0.8596596 4.900431 0.3689235 -5.316429 -0.62846315 -0.32381442 -6.843397 -2.393756 0.53116584 3.968576 -0.26171935 2.9919577 -1.5431285 -2.7230146 1.7073191 2.0929189 4.7310905 -0.23835286 1.6880856 -0.62979674 3.5608084 2.1696236 -11.906428 0.003576927 -1.3141265 -3.9854262 -2.9183042 -1.1138158 1.1464036 -4.953358 -2.246209 2.4940655 2.3339047 4.188788 1.1575668 3.3619053 -2.092621 0.3337238 8.385091 13.279123 3.440966 3.2752159 0.40307313 1.4275126 0.026627712 -4.19214 -7.425945 -5.23824 2.230212 5.405355 -7.079225 -0.779554 -3.1494987 8.084451 -0.10725672 1.8131449 -0.060137153 11.797154 -4.103214 4.529631 -5.9622736 0.7293566 -0.11132522 5.2070026 2.7470975	5-bromo-4-chloro-3-indolyl alpha-D-glucoside is an indolyl carbohydrate that is the alpha-D-glucoside of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organobromine compound, an organochlorine compound, an indolyl carbohydrate, a D-aldohexose derivative and an alpha-D-glucoside. It derives from an indoxyl.
11507326	-1.7024878 3.213139 -0.23403332 -3.160101 0.75432384 -7.3933907 -6.5000553 0.35301912 -3.2245355 2.0963228 10.847824 -8.33955 2.7146025 11.742009 7.352181 -0.3766864 3.7239563 0.40546787 -10.760342 6.578717 -2.967505 -3.9220464 1.4916768 -6.5279894 -0.96375436 -1.0457975 0.42015433 9.083564 -2.7511249 -2.6802511 0.92962277 -1.5205102 3.2478676 3.6905742 1.782047 3.8928814 2.34767 2.0963051 1.3681452 -2.1142337 -1.5156192 2.3925881 -0.836701 -6.4210196 3.089046 -3.6099207 7.2014422 -5.2739983 2.4831247 3.8354511 6.0436873 -1.0072851 1.5706142 2.4794588 -1.8420937 1.3478861 -5.764193 -2.2899592 -2.537066 -1.8505234 -3.5601776 -0.7041478 -2.6700532 3.182628 0.95805246 -1.9731885 0.015704952 -0.87125635 -0.26157695 1.6222633 3.138477 0.096645266 -2.0547822 1.4933196 -2.8356168 -3.6087046 -7.777635 10.189462 6.8023868 7.761335 1.6899675 -3.4420762 -0.5554843 -0.5717736 0.15911216 -1.3236108 -3.3496525 -4.4491243 9.695894 -2.9682631 -1.8102518 -5.782666 2.0446942 -0.24589477 2.467955 0.32879987 1.9180279 0.40766636 -5.041529 0.23717108 0.9751587 -6.1694384 -5.37766 -1.7144582 1.8512497 3.4127665 0.30233842 -6.8952713 3.0831172 0.075995006 -2.731054 -3.3175106 -4.7918286 -2.6373575 5.6388335 -2.675234 1.9266188 0.9964168 1.1946869 4.9530106 4.444845 -1.0450861 -2.2462149 -1.1697096 8.449504 -8.398806 4.778823 4.79936 -4.0186896 1.2198739 2.5599818 0.05023393 -7.995268 -0.85386765 7.4040804 5.131532 -1.7703173 -4.3251743 2.6344938 6.460709 -3.4798746 0.86806333 -1.9493483 2.2646437 9.12347 -8.396903 -2.4376636 0.10409862 -4.7275586 1.6894364 7.413942 -3.480604 -12.331785 3.3379774 -2.189972 3.089709 3.2429554 -0.08403442 2.3981102 -7.3584266 -3.621867 0.5666838 -0.5796722 -2.387918 9.502914 -2.0270584 8.372752 6.2659044 -2.4716046 -3.4282627 1.2325364 2.7783082 4.6722817 -1.0759674 2.2768147 -1.7007456 4.32109 0.28378248 -4.7276692 1.7201898 5.076454 -0.9487159 -7.543044 -4.05689 3.5501814 -2.5309227 -7.1837063 1.7507232 -1.9381651 1.0269758 4.165829 -1.1748233 1.8159146 -0.70143974 -3.5295146 0.11633994 4.6782417 -2.909947 0.5204106 -0.88651234 3.3204596 -5.6796494 2.4928806 1.5673335 -0.4430147 -0.80558527 -1.3554739 -2.8824363 5.224568 1.5639822 -2.0492496 6.049594 1.9734403 -1.2102666 4.465596 0.28778547 -0.66881603 3.1801038 -0.1690059 -3.0292106 3.148052 -6.2211666 -6.587216 -1.2423565 -5.5474057 -0.38021827 5.825522 -1.9070119 0.888126 -3.7856712 3.933923 9.87944 2.2173662 -3.5372815 -3.0845945 -0.82194024 -3.7058666 -0.00045567006 -0.7339723 -2.5156744 -0.4222887 -3.5886428 -1.4024407 -0.88424575 1.1707172 0.12467447 1.318332 -0.5098577 -2.380967 2.1221962 -0.79231244 6.077773 3.985048 -0.2522744 -3.3131533 -1.9108882 2.3358276 -4.0606704 0.055999167 -5.2707977 -0.8649738 -5.6741505 -6.6720934 2.391797 -6.774406 0.4971422 -0.17844135 0.9811053 0.6199899 4.051629 1.9103987 -4.340009 0.6493349 8.391138 6.643227 -2.529772 4.5341964 6.4118996 3.2244608 -1.2869389 -8.87184 -5.136731 -6.6249003 7.0035706 5.868048 -3.4232702 5.533804 -0.17705011 4.889812 1.7560104 0.2826926 1.6464154 5.668907 -1.5867091 2.2400422 -3.341243 0.9354356 -0.844952 2.05008 4.9337077	Phoyunbene C is a stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 3' and methoxy groups at positions 2' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory activity on nitric oxide production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a stilbenoid, a member of methoxybenzenes and a polyphenol.
16773169	2.3827105 2.975258 -0.6398401 -2.4330213 -1.4871186 -6.449276 -2.3330755 0.29585916 0.13646494 2.216063 2.8839045 -3.8332465 -1.3520544 1.3138888 -0.26646727 0.30475122 4.2725153 -0.08101444 -4.2143493 4.93309 -2.8361416 -2.1769483 -3.4570577 -4.1736007 -3.0524385 0.42029393 1.5738671 5.125219 -1.9673098 -2.0769622 0.050734997 0.7762886 0.85752696 4.907223 3.8327506 1.3012222 -0.36861557 3.0568297 -0.43698868 1.8113042 -3.6698298 1.6964631 1.8898542 0.7685106 -1.7964002 -0.26185727 0.8895954 -1.0461867 -0.16254471 2.322938 2.3315873 -0.84888357 1.2058015 0.7510314 1.8365347 1.1645854 0.036870863 1.0433149 -2.363408 -1.7119275 1.19683 -2.2243433 -0.1606398 4.4712133 -3.0761333 -0.7292988 0.21135104 1.5339901 0.6816175 0.5984996 0.23906568 2.9832118 -3.4828138 0.4204331 -0.39593118 -2.681505 -4.102101 3.1706877 1.7403319 3.3818977 -3.2162173 -3.5251577 -1.7525077 4.3143997 1.9869037 -4.003857 0.13245511 0.8159913 5.6624737 -2.3022187 -0.64338154 0.35072848 -0.63704854 3.3330545 -1.7530615 1.9999585 0.016669285 -1.2927555 -0.6023007 -1.0953004 2.1064577 -2.5853589 -4.313116 -1.6124531 1.8090317 0.5107697 -3.0533228 -3.1568274 -2.5930398 5.517332 -1.7186811 -0.7522165 -0.40412945 0.45990574 3.922453 -4.429384 0.4252447 3.1928504 2.6967454 2.4261122 1.6514466 0.31141725 -2.637079 -0.046726435 2.4249153 -4.925165 6.7403913 2.6881423 -1.749961 2.7233422 2.377706 1.462228 -5.4660487 5.6022983 5.778514 1.0786926 2.5015178 2.2004275 5.9369445 3.626975 -1.9407655 -0.40738395 0.5218991 1.2316742 4.6359897 -4.1272426 -3.9626796 5.7476606 -2.2688196 1.9738523 1.3363141 0.9101516 -1.3277369 -0.87183255 -0.038754463 0.61755645 5.1949205 3.0263684 4.933977 -1.5737977 -7.83921 -0.9411292 -4.5222425 -1.4392066 -1.9162734 -4.2106757 9.089457 3.5911999 -4.9290447 -0.66590184 0.06645857 1.8426138 3.5140862 0.9375455 -0.16952358 -1.3260908 3.43275 6.065365 -2.949395 -0.66785944 1.0615637 0.66107464 -3.296635 0.9124734 2.4148054 -0.43943042 -0.5069054 -0.41332594 -0.09761893 1.9661953 4.593911 1.5837768 2.6014943 -2.1154928 -1.1760987 1.603822 2.2952106 0.23388588 0.8534729 1.0468258 -0.09958652 0.22241631 1.1833172 2.93883 0.78453046 1.060242 1.7363985 2.1684022 0.5527344 4.374532 1.5651717 -0.89711404 -0.81276846 -0.29686272 2.2971275 2.1052763 -1.8677088 -2.2578685 0.056359857 -0.32866442 1.953661 -0.8843144 -2.2714732 0.44838277 -3.100552 -1.909954 -1.7986848 0.9971923 -2.2031248 1.4148638 0.8241477 0.68274695 -2.1130245 -0.27139473 0.6292856 2.5957892 2.3002245 0.24061409 -2.3282673 -1.2053335 -0.27057758 -0.87704957 -2.3938882 1.0549544 -1.2881238 -2.1801674 0.51305705 1.2076927 -2.3129604 -1.3391153 4.139224 1.5015188 -0.30181557 -0.21333069 -0.480123 1.9675319 1.7533987 -3.989618 0.31217104 -0.38505334 -2.0207186 -2.2736425 -1.3857905 -0.10331306 -0.97989583 -1.2210518 0.73360527 0.2236823 2.3398366 -0.84577537 -0.85468656 -0.061005235 1.5217415 1.8314165 5.5066686 0.2731401 -1.8938522 -3.7755303 -2.76305 -0.5272845 -3.0999813 -0.5391888 -0.87498283 -0.73260427 1.3328032 -2.848254 0.017804027 -0.68422866 2.614637 -0.6922213 3.3747256 -2.8999076 6.0915484 -1.5549185 -1.0397701 -5.4904504 -0.29714644 -0.8875483 2.99762 3.3842824	N-(methoxyacetyl)-4-hydroxyproline is a 4-hydroxyproline substituted at N-1 by an methoxyacetyl group. It has a role as a metabolite. It derives from a 4-hydroxyproline.
16759365	7.47407 11.980632 4.722983 -12.644545 6.757425 -9.81819 -7.170197 8.842248 -12.623802 9.45084 19.371738 -15.005429 5.1493 1.172753 -0.34090626 -9.268588 -0.62658 12.150859 -23.767456 1.2815299 -8.573198 -7.7650857 -0.10347256 -22.138212 -10.421326 14.817964 -0.45653233 22.31344 -12.258708 -13.424849 0.7430321 -10.598284 -5.517065 10.345486 20.029848 13.809554 -6.7846847 29.634218 -3.447395 11.541319 -4.0884233 -18.379206 -5.080991 -7.009991 -21.685997 3.1297796 0.57491946 2.956175 -2.035911 8.514162 18.228025 6.1186366 14.940931 8.236693 11.420212 -16.359919 0.9157659 -2.3048072 -2.1026592 -9.861115 -1.525398 -21.767014 3.1664753 25.86377 10.608235 3.1579747 1.3360113 -5.0102134 10.750292 -10.240472 1.3456644 -2.0874536 -10.559661 11.451099 -2.5258873 6.0694857 -7.8894043 14.52585 5.4044533 6.1414895 -11.550492 -1.2120204 1.6278508 14.667782 2.4841506 -0.9263416 7.65523 6.371455 26.844664 -13.031263 2.1386864 10.435975 15.5241585 -5.7639318 -4.1785817 -0.51974547 6.4751825 -0.7610597 12.162749 14.4543915 12.025921 9.073838 -8.84402 -1.5910606 -21.216793 9.763224 3.8151011 -2.5175521 9.990347 22.226694 -13.261471 6.86255 -21.83002 -4.826509 5.6305747 6.4196033 -8.617603 8.787193 12.965872 18.166449 28.263893 3.9628508 -10.63104 0.5824512 12.255859 -41.051826 21.522902 27.586353 -0.41857365 19.767647 23.252398 -16.775623 -10.125342 9.668767 16.271975 -3.3171854 10.2740965 4.481475 28.03679 4.058043 -12.51865 2.7955372 2.0842345 8.561922 24.565187 -31.429071 -6.6739078 26.011995 -18.977816 1.2450988 6.364515 0.30562127 -19.288588 4.2731533 -10.519781 9.296917 7.6423883 23.262426 32.65266 -3.904129 -20.169743 9.213326 -12.45129 -14.5017 19.984722 0.45011038 9.549338 21.456482 -10.427684 16.129 11.9435625 20.695023 -1.5034695 3.662357 -3.847115 -0.6534014 32.3576 8.340676 -20.260168 -22.575966 1.6452461 5.6300874 -10.117077 -3.5416777 15.143977 8.464064 -6.9306 1.8040297 9.325215 15.629539 7.0594597 28.540962 -3.1791666 -3.131856 0.80386996 3.8826795 4.1916943 12.645605 9.09716 4.9532886 -13.070829 -1.2120129 6.585995 4.720796 8.778856 -10.6806 0.99515116 -3.4754236 2.8999531 2.1114492 -11.314929 -1.7833711 9.577806 -18.651613 -1.2814896 -1.6980052 -7.4146576 -2.496812 20.13495 -7.160518 -7.720081 14.83064 -11.973852 7.49323 -36.129013 2.8242345 -13.573758 -2.2727013 -9.13664 12.322522 6.7107654 7.1824436 -8.568163 -12.4471655 5.326127 1.2232995 24.971806 -2.3781095 -13.217389 -2.4036026 -1.7326462 -3.2757435 7.5332513 -7.74863 6.7242513 7.585695 2.0343788 -2.4197006 -6.1853623 18.878613 11.154714 2.2367432 0.98295575 2.1814246 4.799201 -6.0516853 13.27197 -14.535806 -14.720952 -10.424805 7.7421474 -10.702662 -2.6438684 -11.380889 16.318611 0.17118277 4.7401905 -12.168294 15.847478 -6.93738 -11.413562 -5.374828 5.4373965 3.0408797 4.3031917 26.400774 -5.8697257 -9.527407 15.805765 -9.078917 -7.67048 -1.0604129 -10.467421 -2.071555 17.75513 10.444724 6.092458 -7.2247286 11.792973 10.603176 15.588048 6.8516603 12.735685 -3.6949415 12.755969 -12.532929 3.987812 4.828443 6.341913 10.330895	1-hexadecyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-36:3 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-36:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid.
64969	-1.9626994 1.7912146 -1.180633 -2.6985772 0.79942656 -4.225234 -2.7846484 3.2900436 -0.6694634 0.20797835 2.4073727 -5.5369177 0.5240725 3.4326143 -0.1685458 -1.9574139 -0.2969149 0.32515427 -6.052377 3.3541236 -3.9034908 -1.3174337 -3.2057085 -2.5985734 -1.1947874 0.7399415 -0.6717852 1.9961158 -1.9907895 -4.2882614 1.1212515 -1.1416547 2.253998 1.5456877 1.2719157 0.96876335 1.8098564 1.4471799 0.8995573 1.3915983 -2.1026764 0.28784698 -0.36052406 -0.56150484 -4.094781 0.67782784 1.5110998 -0.34608752 -0.08006281 0.60872436 2.3627837 -0.4388408 0.84849465 1.7413517 0.41850314 -0.37305638 -0.19696483 -1.605938 -2.6570723 -2.1882865 -1.0215524 -2.764436 2.7445202 3.4832833 -2.6160543 1.7553678 0.59612745 0.3502254 -0.1482652 1.7463907 -0.2559938 1.277589 -2.5389128 -0.74651617 -2.256455 0.6590214 -2.1807616 1.1637412 1.3040078 3.8911924 -1.0368334 -0.50267243 0.8915022 2.472687 0.40867612 -0.81120265 2.4009168 1.2746711 2.8746095 -1.2214894 -2.391451 -1.0533845 0.58385617 0.22599417 -0.7520003 1.541292 -0.41905826 0.82404315 -2.6931903 -0.21538681 0.5932998 0.6144481 -2.0930629 -1.3513607 -0.22774982 -1.1655896 1.4718963 -0.44589508 -1.5716021 1.7290663 0.2419505 -2.7045133 -2.7937248 -1.6570814 1.8502464 -1.2783524 2.8157082 2.514335 3.3411682 2.9238482 0.78649366 -0.5363686 -3.4670835 1.3824819 1.9808067 -2.5850332 4.7612653 3.963434 1.2479417 -0.09083473 3.459972 1.4248384 -3.8807628 2.344602 5.1358166 1.257451 -0.09893507 -0.8671859 5.7060065 1.7189454 0.5340612 0.74269974 1.5503199 2.2065985 5.539211 -5.5706625 -1.3720597 3.2282152 -3.9466813 0.928323 3.6849554 -1.3310323 -6.3229527 0.24117972 -0.8885188 0.56607676 3.3368936 2.6036048 2.7162375 -2.0904934 -2.1130984 0.53112036 -3.5436027 -2.843615 0.5335028 -5.4239187 7.4755926 2.0459168 -1.1963365 -0.7487689 -0.948433 0.21667737 4.199967 -0.4997962 0.43597394 -2.211306 4.5338726 1.7098585 -2.6454828 -2.9039009 3.1105497 -1.5897357 -2.4552705 -1.4810795 5.4201293 -0.3253317 -2.9974391 1.2979275 0.0069615543 0.8882817 6.701658 1.2730992 0.4105786 -2.624768 -0.9777122 0.09558086 -1.2214144 -0.7200592 0.54014 -1.2070502 0.47497 -2.7055535 0.27540967 0.16798578 -0.54712445 1.8030207 2.6346848 -0.85119826 3.9268162 2.2262297 2.077236 1.6382154 0.84804803 3.3869443 1.2203192 2.0258152 -1.7317678 1.6451955 0.603008 -0.4289608 0.35599425 -3.5121973 -3.7314098 -0.07803026 -5.0377054 0.5086068 -0.8575564 -1.4329686 -1.6512879 -0.18178977 -0.81141126 3.5760088 -1.3877236 -1.6756519 0.93773526 1.0330287 0.9035553 0.29686797 -0.008401379 0.35375136 0.5739244 -2.1674774 -2.305079 -0.053628296 1.4456667 -1.7256461 0.99117136 -0.32961214 -3.2698054 -0.25636426 3.0642638 3.47254 1.3719592 0.5066008 -2.5529246 1.4168066 2.4586387 -3.991588 -0.03470519 -1.4192404 -0.42475414 -2.0983527 -1.6585647 0.48452628 -0.8024259 -0.20839053 0.8642919 1.0754404 1.7945548 0.56789184 -0.3961718 -0.6966766 1.7856919 3.500779 5.3918715 -2.6021154 0.8461411 0.48244068 -3.0747194 -1.2719369 -2.4395456 -1.5149243 -1.7635804 2.5922718 3.5372066 -2.4291515 0.90946025 -0.36526084 0.982007 -0.77198225 4.653735 -0.40517884 3.067345 -3.2461965 -0.8266205 -3.0065758 -0.25568637 1.2312515 1.3177465 1.284719	N(pros)-methyl-L-histidine is a L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a N(pros)-methyl-L-histidine zwitterion.
183528	-5.281593 4.8393693 -3.4866128 -0.7993657 3.835353 -9.879627 -6.353496 5.0952873 -2.1119704 -0.2769713 2.9162412 -6.9769053 3.664588 11.943376 7.2278867 -0.008172408 4.447883 3.9207876 -12.951196 6.427754 -6.901112 -2.9525566 1.4243637 -8.773872 0.08056016 -2.0480514 -2.0456896 8.897844 -4.23595 -3.5456283 -3.6617095 -1.5697193 6.277038 3.115067 1.2356309 5.5326023 2.7916749 4.534373 -0.17927957 -0.046040855 0.24778385 0.5938032 -1.572446 -6.6243463 -0.49699003 -2.9327486 9.846083 -2.1868894 1.6171035 4.8487635 6.245944 -0.8062839 5.0430083 6.0753303 -2.8692713 -4.5956593 -5.559818 -8.186188 -5.6196675 -1.2984042 -6.392537 2.2967758 -1.0240479 -0.48446506 -3.686306 2.4397562 -3.6277943 0.62069356 -1.3911638 3.336994 1.42659 4.4904046 -1.8018442 -1.8364679 -3.9216187 -1.3086455 -7.7243776 6.0943003 10.911611 11.957691 4.58696 -2.880405 1.6881808 2.6507835 -3.700861 -0.05573164 3.8675058 -2.477178 6.640811 -3.2021382 -3.3430738 -5.4701123 -2.083376 0.3008557 0.8119225 2.1237676 -0.7072293 -1.0952144 -9.660829 -0.50987947 -4.1321435 -4.730551 -8.596847 -4.894946 8.387091 -1.0641081 3.248189 -6.42669 0.014004514 3.5803263 -1.7311649 -7.4662557 -5.3386254 -1.4210341 10.522086 -6.39887 7.4011197 0.91805655 4.748584 10.056973 4.90457 -3.113398 -11.021215 -2.031124 11.791753 -8.131387 8.727951 6.4031124 1.2697223 4.8715034 9.13209 -3.056534 -12.439888 2.1590579 12.630004 5.979392 -2.4062333 -11.264876 4.70095 13.293017 -5.617227 -2.4563918 0.23249483 8.172308 13.067827 -7.028481 -1.2997127 1.7455282 -10.5302925 4.05585 9.891753 -1.4880117 -20.489698 0.2490429 -1.1270734 -2.2266502 8.202978 -1.6743747 0.42868173 -11.303914 0.7726221 2.1335914 -5.093083 -5.0812197 7.1018915 -9.272264 9.068359 3.4036632 -1.7002983 -4.526437 -4.5172477 -2.7596438 9.672035 -5.608216 7.110858 -4.540333 1.38592 -0.7233346 -2.2180054 1.4252422 11.529479 -3.0174224 -3.4764123 -4.113093 9.3702 -5.647789 -10.762224 5.942537 -2.484476 -0.36584195 14.746226 -1.9913973 -0.89808196 -1.8415779 -10.24733 -0.57226205 5.7580333 -3.551328 -3.2512636 -4.1251655 4.1824894 -14.299179 6.0895696 1.0296279 -1.5311353 3.8166857 0.44869915 -2.456238 8.819851 5.5224085 -2.9752467 13.180047 2.8206124 2.102221 11.898492 1.7029005 -2.2561305 4.6837187 -3.9110603 -3.928147 3.0410678 -12.022282 -7.7504563 -5.302136 -11.130766 -0.33073106 7.1873107 -7.309807 4.84376 -7.4623547 0.5230796 9.709649 3.6410322 -2.3814054 -2.766038 -0.029022688 -0.4131832 1.3697894 3.6894727 0.48388958 4.9334674 -9.664685 -6.308723 -0.04733488 1.0808405 -4.669372 5.3579893 3.0914164 -3.5010588 5.1330166 4.9083776 7.042259 4.555225 -0.25350887 -8.893061 1.2500292 4.832537 -11.550059 4.0938334 -7.848006 -0.6810854 -3.7889562 -9.065436 3.71369 -12.280793 0.24901623 -0.9572305 1.474782 1.4625207 3.306082 4.2256427 -1.9600078 0.66458696 15.630108 13.81782 -6.9456763 7.113363 5.7842813 -1.4191935 -4.2558784 -7.728495 -10.8566265 -8.376541 6.9763365 4.4966016 -8.734697 3.9506307 -1.1080865 6.8624554 -3.6650662 2.8848312 2.234731 9.145614 -5.6397038 2.7266707 -3.0099008 2.5427625 0.66965735 3.1542184 3.414114	Bromotopsentin is an aromatic ketone that is imidazole that is substituted at positions 2 and 5 by (6-hydroxy-1H-indol-3-yl)carbonyl and 6-bromo-1H-indol-3-yl groups respectively. Isolated from Mediterranean shallow-water sponges Topsentia genetrix, and from Caribbean deep-sea sponges of the Halichondriidae family, it has antitumour and antiviral properties. Toxic to fish. It has a role as an antiviral agent, an antineoplastic agent and a marine metabolite. It is a member of imidazoles, an indole alkaloid, a member of hydroxyindoles, a bromoindole and an aromatic ketone.
11479347	-4.7757654 8.795693 3.6240177 -3.5218341 -2.6960683 -20.558104 -8.000656 -3.9496777 8.18656 3.8012006 13.7395735 -12.582691 -4.2177362 21.800957 12.101914 -0.32468224 10.935692 -3.5151856 -30.258741 16.437193 -3.2434454 -13.039221 -3.7854538 -8.785544 -10.020516 -0.58302534 -2.942357 17.921822 -0.86578715 -5.3542337 7.2326326 -3.3635006 6.7078834 11.598754 11.88095 3.2559314 -4.481128 11.275389 1.6704036 -4.5381536 -8.303449 8.739884 -4.045438 -11.0875635 6.133141 -10.322683 6.218244 -4.608845 2.9579334 17.590826 12.499559 -8.37224 9.423776 5.2817698 9.72195 5.438387 -8.864918 3.319089 -8.511649 -3.6056945 -2.5285642 -8.487592 -7.1862516 14.408277 -1.2729216 -7.739287 4.8377542 2.0620284 2.25113 0.52241987 0.59283173 1.2152241 -6.842584 7.323082 -1.7442546 -6.036767 -21.16038 22.42655 8.267509 12.554185 -7.2405844 -9.929333 -4.44659 2.1814759 5.0394106 -5.153246 -0.4211863 -4.1154943 21.597782 -6.689778 -3.6256201 -4.588747 0.86628765 1.7413654 3.170806 0.7267281 8.7651415 2.618992 -0.11103402 -2.8950603 6.7537756 -11.39697 -15.642761 -4.403617 8.343278 7.9078765 0.29822072 -14.455959 2.7310393 7.6821437 -7.2803435 1.159297 -3.2682786 -1.4709404 19.839743 -7.378266 -1.6482278 2.306022 7.971311 7.640342 11.504785 2.3764064 -10.689643 -2.630915 13.278898 -25.602913 17.79684 9.628004 -13.832719 8.10478 1.2944255 2.7393603 -18.522476 12.312531 24.734053 11.695119 3.2500982 -2.6758308 14.019394 17.270027 -11.34414 -1.1159016 -3.8367426 2.4655752 22.144478 -16.18135 -8.098092 9.593484 -11.6780815 5.3498306 12.7474575 1.886925 -20.492168 6.327236 -3.2703443 12.731292 18.49168 6.331801 16.34501 -11.555846 -19.23512 0.43337783 -7.1014924 -3.213685 13.922434 -6.4773016 29.87817 14.165075 -12.883245 -3.034602 10.123937 10.729122 9.4234 -3.8318598 1.3072577 -2.0451908 12.310995 12.057293 -9.368276 -0.74760354 -3.9156318 1.3486514 -15.718778 -3.9695592 7.1584105 -5.7083197 -5.9191008 0.9938261 2.2328255 2.3767653 4.350756 0.89363927 4.319521 3.0292418 -2.727416 3.0409548 6.2100825 -5.180595 2.5219207 1.0969572 3.714321 -3.8142715 7.33842 12.888086 5.3627434 -1.2064056 -3.4117396 2.8058343 3.9205365 10.84125 -3.2922692 1.3523854 -5.4469876 -7.9218755 1.5816743 5.7696457 -1.6149386 6.841762 5.799912 -3.1286008 5.918004 -9.671913 -6.600164 6.941443 -9.541104 -9.622829 2.0942235 0.5129673 4.3470416 -2.0628273 5.6113257 12.779217 1.163934 -3.4927728 -3.5806816 3.3290896 3.490937 0.47670257 -10.910824 -5.8281713 -1.6016902 -4.2180963 -3.5976725 -1.7072703 5.5896134 -1.0287164 3.836792 -4.268328 -3.7740738 -0.8693873 -0.539211 6.101123 3.8450818 2.625153 -0.69898987 3.7618241 -1.2940738 -15.111039 -0.49503005 -1.1200769 -8.56076 -9.947786 -3.2613826 3.2679026 -3.6755366 -3.6417546 -1.3764715 4.2075367 4.0189195 2.1473858 4.4451227 -6.9062023 2.1527548 11.427442 21.391838 4.786194 4.3568935 1.7182581 7.115022 2.992472 -12.102644 -10.807831 -11.498223 9.181013 13.662487 -10.264543 3.1939526 -4.426992 13.745815 1.2594944 4.363901 -1.3288347 23.392479 -4.676985 6.173293 -13.946706 -2.470154 -6.1792955 8.857096 12.1439	Albibrissinoside A is a disaccharide derivative isolated from the stems of Albizia julibrissin that exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a disaccharide derivative, a beta-D-glucoside, a benzoate ester and a member of methoxybenzenes. It derives from a 3,4,5-trimethoxyphenol.
9899050	-0.4224476 2.3264716 -1.477685 -3.835838 0.7568766 -5.7058454 -0.86812305 3.0026438 -2.3646939 1.5994552 1.4239681 -5.013614 0.1613937 -3.7317245 -1.9785879 -3.6007907 -0.14718133 -1.2278475 -6.124512 2.9968922 -3.5893106 -4.131475 -1.581663 -4.372472 -1.0340841 1.97444 2.5908647 1.8425076 -2.3939657 -5.0107574 -0.3435376 -1.9045985 0.771181 4.478891 1.5727947 2.5779152 -1.5454127 4.1155467 1.392178 5.847117 -3.2380238 1.0017672 -1.2003096 -0.5049621 -6.28764 0.3002566 -0.80986285 1.4483718 -1.9277481 3.315495 2.4179492 1.8458515 0.43770868 2.6874166 1.7516751 -0.27610213 2.4361649 -0.22779378 -0.6251904 -2.910787 0.4618418 -2.1647105 4.1492033 2.0172772 -3.7877238 2.3599672 3.127468 2.1646464 -0.58623093 1.56812 1.9054706 3.2319884 -4.7079597 0.17758408 -2.0181031 -0.7904657 -2.0119433 -0.5499355 0.8366821 4.344197 -4.1524363 -4.0571613 -3.1047149 3.7824726 3.6027374 -2.443597 -0.69737285 2.8261294 1.8064607 0.21575934 -1.8015332 1.0645645 -1.0349958 3.5132265 -0.7736762 0.49818152 0.775821 -1.9689908 -1.9027197 0.40716887 2.5233076 0.8159148 -2.4142876 -2.2013066 -0.49051976 -2.0774636 -0.8601724 -0.25555164 -0.89995563 2.220965 -2.4471717 -1.3006467 -3.5654168 0.4274107 1.7904011 -1.3519654 2.8183422 2.498719 0.4799827 3.2230554 1.2755729 -0.96327543 -3.2405472 -0.67861784 0.6015902 -2.928346 4.6783624 4.448308 -0.46198955 1.0213517 5.4393854 0.38867578 -2.5806131 3.4328022 3.6647594 -1.398318 -1.3729355 0.5295641 7.96656 0.509898 -0.43634135 -2.2300928 0.65596354 3.1728292 5.338355 -5.2622185 -1.9295379 4.067308 -3.6610336 0.33296484 2.2637806 -0.2500017 -2.4824407 0.74676865 -0.40595418 0.97561234 5.463306 3.3469481 3.8823962 -2.011022 -5.6377225 -0.34329167 -1.2404195 -3.3144226 1.4096435 -4.676017 6.7826433 2.2849455 -2.828683 0.093128555 -2.0640848 2.1475239 2.9057877 0.7354267 0.554485 -1.2388722 6.4669476 4.422786 -4.157975 -5.799076 3.2821937 -1.9099872 -3.585444 0.6751266 3.6249204 2.0994387 -2.4186876 -0.42958006 2.9472167 2.8210814 5.5699377 3.7633758 1.5435407 -2.143035 -2.907228 1.656806 3.0343578 2.2323434 1.5758218 -1.5865299 -4.5991335 -2.1983812 0.6883806 2.6081605 -0.97087014 -1.2291741 2.9126914 2.105332 3.0025382 2.869919 1.4002397 1.434888 0.43411332 -1.0307162 2.741528 0.9233397 -3.9070995 -0.8741722 2.5865908 0.6284212 -0.07297951 3.0493736 -3.0404828 2.895747 -5.271424 1.1173604 -2.1659708 1.0656976 -4.738572 2.6097848 -0.39593425 1.9397101 -4.965119 -2.4075205 1.313052 2.6272867 3.7580152 -0.8949193 -0.22104518 -0.8517366 2.4491243 1.3511095 -0.90245223 0.29267025 0.5762589 -3.3048759 -0.07712358 -0.076159656 -2.1332967 0.79887986 5.3960395 1.1282157 -2.3748162 2.0875552 -1.7865354 1.9401174 4.4631367 -3.0805376 1.3446845 -1.4678788 0.7783685 -5.1186867 -0.024266552 -0.4011057 1.3477349 0.86480784 2.5655675 2.6740236 3.6012568 -2.1527638 -2.893552 1.3069899 3.2796776 2.765329 2.9875133 -0.94257885 -1.7090757 -0.7923134 -1.5910361 -1.2132652 -3.1618574 -0.44929886 0.85840297 -0.27679023 3.1420343 -1.3267975 1.1104752 1.0872746 1.9876288 -3.1563861 6.4336553 -2.4169183 2.7079327 -1.344816 -0.8688328 -5.2168255 1.5893351 1.0592172 3.1971297 3.5262225	Asn-Gly is a dipeptide composed of L-asparagine and glycine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a glycine.
86290066	-1.0769899 3.0200558 -1.1794639 -1.060472 -1.6039771 -3.7571304 -2.3574579 2.0667276 -0.548837 0.6432733 2.1666095 -3.0330575 -0.04337378 1.9823064 1.525718 -1.3734334 0.71760404 -0.80580825 -5.6281104 2.8933535 -2.757093 -3.4401243 -1.0989097 -3.4325192 -1.027647 -0.28000534 -0.088976055 2.431495 -1.7204046 -3.237574 -0.17535374 -1.1033411 1.2860826 2.9998808 1.4192305 3.3699467 0.39359024 1.7829303 0.58594745 1.1095003 -1.8367735 1.449986 0.17215344 -2.021868 -1.1206445 -0.25864965 2.5472236 -0.4890987 -1.0975584 2.68332 3.6255498 0.49546158 1.1398066 2.3296568 0.90058225 0.37666374 -0.88894 -1.1633985 -0.56200355 -0.72632676 -0.18299545 -2.651442 0.6339596 1.9707004 -1.5211267 1.8784368 1.5483315 0.33256453 -0.6622301 1.4446737 1.3926593 1.2154166 -1.185198 0.14228302 -1.9520686 -1.0289532 -2.622968 2.7090268 2.2191515 3.1064456 -1.012208 -2.7891016 0.98658675 0.5367957 1.1180605 -2.0870652 -0.055712998 0.587552 3.2983625 -0.77014655 -0.8828644 -2.7066898 -0.1944521 0.75972635 0.8174379 0.63384503 0.6899143 -0.98577595 -2.6206214 0.12163129 0.18637781 -1.9735942 -2.8443725 -2.3240242 2.0698485 -0.035981394 -0.75778145 0.23824215 0.19659129 -0.104188144 -0.90069115 -1.0395076 -1.7845914 -0.6437435 2.1060417 -1.2647874 -0.40557873 0.9864518 1.6011419 2.8593113 0.62317926 0.56247264 -2.7371817 -1.3964063 2.0293999 -2.1154797 2.4875963 3.263619 -1.7456106 0.8738115 2.2081635 1.484488 -3.8671892 1.9334255 4.0539546 0.6724811 -1.215327 -1.9226378 3.5720465 2.2541583 -0.7910327 -0.35933492 -0.7238006 2.5698817 5.337621 -4.1866393 -1.2776785 2.1543837 -2.1864088 0.36207852 2.723681 -1.7811818 -4.5342765 1.303136 -0.40936697 0.5503359 3.1963942 1.4544402 1.2662742 -2.7644691 -1.9523938 -0.29643813 -0.5572612 -1.2350274 3.1881924 -1.7715206 6.228035 1.7489247 -2.1564598 -0.5429492 0.13178554 1.5748488 2.9862375 -0.9571153 -0.22549388 0.14320476 4.1173587 2.205115 -1.8181155 -0.8645374 1.3990346 -1.7235519 -4.520679 0.41358715 0.71539783 0.74284875 -2.6454363 0.81244534 0.8741012 0.6182291 2.8271797 0.44345254 0.56157464 -0.21515408 -1.314008 0.0042090267 2.7022774 0.11713269 -0.16391748 -0.9186459 -1.0289085 -1.7096505 0.7530529 2.8651774 0.2734386 -0.40787348 1.1242423 -1.0298506 2.6438622 1.8360046 0.71149546 1.5446181 0.580207 0.16564053 2.3973205 1.12917 -2.0918312 1.2075964 1.3636346 -1.3013923 0.4695152 -1.841415 -2.3676658 0.36583173 -4.061965 -0.22650647 1.4534726 0.9018829 -0.08811301 -0.3095762 1.6961037 4.2641296 0.12430745 -0.48792374 -0.2296532 -1.4500976 -0.4009174 0.77692735 -1.7678483 -1.2941836 0.48501992 -2.1406748 -2.0741606 0.37139994 1.4815696 -1.8219125 0.9292619 -0.112642534 -3.1504836 0.5954638 2.783762 2.07913 1.4792113 0.94525707 -1.3805956 0.009495258 2.4577713 -2.307734 0.17939186 -2.3273673 -0.030829966 -1.784448 -1.7703142 1.2427028 -2.5913694 -0.32409933 0.6833652 0.014687836 1.9287832 0.30698448 1.5199705 -0.30220413 -0.109999955 2.991694 4.999494 -0.04578209 0.56814075 0.89519125 -0.16680308 -0.13624519 -3.0196004 -1.1601087 -0.23627421 2.941332 2.9452245 -1.751707 0.21012723 0.55739534 2.6250353 0.8067114 2.070192 -0.7830962 4.0027685 -2.6644974 0.7156174 -3.2973623 0.36707285 -0.3457825 1.6100285 2.2058897	5-(dihydroxymethyl)-2-furoic acid is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a dihydroxymethyl group. It is a furoic acid and an aldehyde hydrate. It is a conjugate acid of a 5-(dihydroxymethyl)-2-furoate.
13195	-1.2179141 1.2383627 -0.8311878 -0.68433094 0.84367836 -1.3216574 -2.512303 1.46975 -0.05645757 -0.035386052 0.43793648 -1.4543594 1.8529627 3.203545 1.1766071 -0.37516034 0.031729728 0.8955279 -3.1942868 1.3324823 -1.5332246 -0.05051717 -0.09704554 -1.1115495 -0.83691514 0.00010947883 -0.8195392 1.8873671 -1.326778 -1.2501829 0.2528942 0.0030388776 1.3490021 0.8835572 0.4821085 1.0921046 1.4040409 0.47453955 0.5286704 -0.40032038 -0.2454768 0.20356742 0.031017542 -0.9246149 -1.1107942 -0.5286486 1.9268838 -0.48807797 0.799994 0.44731888 1.0037872 -0.868158 1.366043 0.6825427 -0.37278134 -1.1816108 -0.16167793 -1.7044284 -1.9540612 -0.39916587 -0.933913 -0.62079364 0.70412934 0.8129947 -1.040047 0.07097663 -1.202159 0.7553717 -0.08779238 -0.5197365 -0.4590136 1.3508008 -1.0095828 -1.791012 -0.85047394 0.8275197 -1.9072216 0.19816194 1.6655872 2.4846807 1.4335825 0.640888 1.4999174 1.2974696 -1.1244123 0.31777945 2.2987778 -0.5420932 1.367754 -0.79412997 -2.2928517 -0.41694057 -0.31277534 -0.24728233 -0.009294376 0.79080474 -0.55703795 1.4436742 -1.765482 -0.9403758 -1.4906573 -1.0708716 -1.01123 -0.966035 1.269105 -0.81475806 1.2307067 -1.4346927 -0.23732564 0.7885714 0.048953295 -1.7662555 -0.7258181 -1.3843738 1.8224218 -1.4658424 2.1389592 0.999358 1.5436146 1.5369577 0.8847748 -0.2554472 -2.0919943 -0.28569964 2.079039 -2.0469503 2.7056186 0.7229706 2.0111678 1.0684218 1.9443293 0.39921027 -2.5917284 0.24722557 2.682997 1.2724974 0.2532706 -2.0081441 2.384567 3.6122737 -0.22604753 -0.40974903 0.038105696 1.604718 2.5279286 -3.1212368 0.10854535 0.61972266 -3.1324835 0.6387844 1.2581134 0.6131494 -4.704063 -0.6753006 0.28747618 -1.129849 1.5803049 -0.01778441 0.8079784 -2.715587 0.1311098 1.2429826 -2.000519 -1.0834602 0.9208877 -2.9155488 1.9008913 0.7867732 -0.06449032 -0.50075704 -1.4644653 -0.92307055 2.165652 -0.77037054 1.0347137 -1.4122841 0.1608617 0.7703851 0.32642102 -0.21297503 1.8379778 -0.4395438 -0.2895299 -0.85001564 2.6972966 -1.6895655 -2.1624923 1.479515 -0.71828455 0.018620968 4.8798165 0.8416786 -0.6322253 -0.91205 -1.2773821 -0.92672145 -0.35690212 -1.7357647 -0.41839617 -1.2416222 1.9114946 -2.7745771 1.236154 0.34505534 -1.3498052 2.1892805 0.6618848 0.08304204 2.822763 2.4327452 0.81733334 2.5042913 1.2593794 1.6577035 1.8916664 0.48912108 -0.2737754 1.8443785 -0.74522674 -0.62527674 0.7410342 -3.2274237 -2.202435 -1.159318 -2.1928413 -0.40753525 1.4197961 -1.9850155 0.75125337 -1.9167788 -1.3921132 2.1854665 0.6343024 -1.2323247 0.60205436 0.687708 -0.30701712 0.38791758 1.3585082 0.35494512 0.85103196 -1.6934533 -1.9056185 -0.08520575 0.7089733 -0.9389648 1.7482823 0.84053385 -0.89594996 0.4006608 0.7973926 1.2087913 0.7576594 -0.27857852 -1.6831089 1.056983 1.2046582 -2.6876793 0.13814293 -1.2406349 -0.8053367 -0.108792886 -1.7294271 1.0014812 -2.2707374 -0.0933768 -0.55657226 0.059781626 0.16125777 0.99218154 0.025307164 0.28353179 0.45483467 2.2717702 2.3408124 -2.9081378 1.9468703 1.0821054 -0.48403794 -0.89476407 -0.49918944 -1.5608295 -1.6054131 1.8442403 1.5087109 -2.076986 0.33401728 -0.17400481 0.33665 -1.179178 1.4876442 0.8357226 0.98425007 -1.1562988 -0.30211186 -0.8361032 -0.08530945 0.43238494 0.22863534 0.33059463	4-methylimidazole is imidazole substituted at position 4 by a methyl group. It has a role as a carcinogenic agent and a reaction intermediate.
3116	-0.58733803 5.8295946 -2.1864138 -4.501672 4.973889 -5.4805584 -4.263041 4.626898 -8.492262 5.116288 7.4324055 -6.519087 1.7391174 7.562852 6.643608 -6.548502 0.3234547 -0.7259204 -11.478174 5.7393227 -3.8397138 -4.472555 -3.2108953 -8.479404 -1.6140791 6.1394434 -2.8405094 6.6782436 -0.0058101043 -12.352393 -0.12308386 -0.96902585 -0.42280686 6.163256 4.176799 4.144721 -2.7089834 11.854239 1.5682335 0.13289945 -4.64617 0.9725815 -0.65849435 -4.3267393 -3.5614386 0.807686 5.609541 -6.8756533 -0.6269241 0.0063121915 9.023967 -3.3513632 6.6100082 4.3578315 4.1438513 -1.4244874 -2.2797623 -4.4401827 -5.363795 -1.2400967 -1.8409444 -2.3848271 -0.31560785 7.246379 -3.253454 5.033819 -3.65516 -5.9862747 -3.8811696 0.5317082 -0.2197016 2.2771454 -8.253377 2.5912428 -5.177394 -0.7493782 -7.6353836 2.9990196 6.2464433 6.4472337 0.5339371 -2.8312607 -1.9307108 1.9161955 0.049928814 0.7545645 3.6721232 1.25946 8.722034 -0.54679954 -3.4194686 -1.8652432 1.6163262 0.8610243 0.36914152 0.3375857 1.0391631 -0.7578888 0.32362264 1.596969 1.4634507 -5.3149037 -4.0348496 -0.7458019 -4.051365 4.7356834 2.1690264 -6.287052 1.2192105 8.005341 -4.553108 -0.56927884 -12.038832 -5.6161613 5.0007424 -0.02390778 4.5403833 6.4055834 -1.0267682 9.188959 9.573839 -3.5405343 -3.0794299 0.95365644 9.300849 -18.508434 11.842468 7.9998245 1.9493346 5.9763737 11.331705 -4.02671 -11.156696 6.4873095 10.428572 6.3423395 -0.24407205 -6.4929967 7.237651 2.7785485 -8.118814 4.032764 2.598095 1.1107429 12.332246 -10.209876 -0.37991974 2.9783142 -7.0577517 2.842367 9.351243 -5.8415 -13.323664 2.573564 -3.2172863 -1.8759851 4.0222015 -0.46709192 10.753773 -8.779654 -5.1051316 2.3064601 -7.2579985 -2.8264666 7.3852024 -2.6735086 14.088947 10.88504 -3.6292763 4.2823343 5.801003 2.638997 5.9706354 4.7174754 3.4900312 -4.4874063 10.237127 2.6670842 -13.597698 -5.256772 6.4376283 0.9812185 -9.464876 -3.8019366 5.4623375 -1.48815 -12.738568 6.3247843 -3.3122165 0.569834 13.766585 3.3585973 -0.5532974 0.6649662 -1.4638255 -5.4039583 3.9996367 2.6177297 1.6414721 1.7570319 1.6687917 -10.546672 3.053489 1.6934972 2.9881685 -2.5811763 1.4127061 1.4482207 3.5952804 2.5044594 -4.1597686 8.142923 7.7084455 -0.7337818 7.6571474 3.6353555 -5.6961627 6.5972633 3.7571898 -3.0965495 1.5856931 -5.286101 -7.957399 -1.259064 -8.892449 -1.2949412 3.7541442 -2.186799 2.5385313 -0.77760047 5.4325814 7.356486 -1.5710778 -4.3988137 -0.81420344 2.043528 -2.550975 -2.2856882 -4.1343827 0.8685207 0.5157006 -4.80949 -3.0410986 -1.9695032 -2.4439266 -1.050311 7.1558933 -0.07485688 -5.9273844 3.5883508 1.1806657 5.504412 6.6706076 2.4547296 -1.4926903 -0.5818033 5.157327 -5.6848106 -1.5544181 -8.054665 0.96727026 -4.3589616 -5.0102644 -1.6182123 -0.85117626 2.2089205 -0.5434064 2.696249 3.9189842 2.8543167 -1.0021737 -2.3567097 7.621579 11.578487 8.850304 -2.208337 -0.78666246 4.152222 2.7007508 -3.9927073 -8.2857065 -7.3621826 -6.9825335 4.103164 4.4631047 0.90256697 10.233874 -2.8510318 3.1657827 2.750835 6.645018 2.5824468 7.2513757 -1.9372387 6.0137687 -9.37306 2.2790709 6.118294 9.115394 3.7490776	Distigmine is a carbamate ester resulting from the formal condensation of both carboxy groups of hexane-1,6-diylbis(methylcarbamic acid) with the hydroxy group of 3-hydroxy-1-methylpyridinium. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a muscarinic agonist. It is a pyridinium ion and a carbamate ester.
6602508	6.6630707 10.483797 -0.3181946 -4.9659266 -6.2385736 -16.14526 -8.07138 -2.7263575 4.04471 10.788457 7.5289555 -10.552895 -4.420554 16.719412 5.052055 -0.17915384 10.920539 -6.7795806 -20.727087 12.8883295 -12.418537 -14.146717 -13.581077 -4.970587 -16.162996 4.230454 2.2197242 21.255316 -1.0532303 -8.685533 3.3627617 0.49315882 -2.864592 10.921022 22.785902 0.9134176 -3.8820193 7.44213 -6.8378425 1.1390511 -9.511541 2.0073357 10.425168 0.3302106 -3.3055935 -4.097018 3.9401197 0.284104 -2.6043396 15.657877 10.619079 -5.111293 10.065031 -1.4456749 8.264228 6.197955 1.0976484 10.670412 -3.3513808 -2.5185513 6.414167 -13.431899 -2.5618408 15.846691 -5.8066707 -2.4019482 4.9598494 7.2642345 2.0838165 -9.491488 -4.9635143 7.615399 -10.367228 -1.0020858 4.25758 -7.880521 -10.89824 16.279902 3.2047117 7.1132736 -6.9126105 -2.321497 -1.9545106 11.709394 5.615356 -9.56562 7.7202344 -4.5935564 18.848858 -8.375076 3.6353621 -3.94041 -3.024574 2.654611 -2.6889586 6.0277762 0.0327743 4.893354 -5.3024817 -2.484315 5.135894 -10.767491 -13.446339 0.6232358 8.503567 6.2963815 -10.096771 -5.96114 -6.048531 10.061306 -13.199417 1.9726548 3.310777 -2.244986 11.57487 -9.077584 -3.9605207 4.040512 10.578503 12.796735 10.16149 4.716238 -7.3529096 -2.1575248 11.393425 -22.622292 18.49204 10.319856 -11.322527 10.497877 7.4909406 1.4186555 -14.599677 7.5952525 16.540556 3.0475943 7.6595945 3.1863763 15.261559 11.43816 -10.710198 1.7889832 2.5509915 7.0525627 9.998169 -11.693544 -9.23757 11.366288 -10.370126 1.5982893 -1.6309667 -3.1568897 -12.166472 5.4041247 5.0727606 -1.6451871 10.296864 10.296347 14.823559 -6.283534 -13.802817 4.0982122 -8.852156 -6.7212644 -8.877787 -2.3244832 19.463371 5.288431 -7.750699 -2.0113864 0.7041896 11.9600525 2.7140648 1.663213 -5.4659543 -2.5856273 5.901058 14.436548 -5.4612513 -1.8248165 -6.4286003 9.223028 -11.885343 -0.5733229 8.2783165 -1.0395024 -1.0039042 -3.78573 4.813404 5.38956 10.114865 11.568099 6.056094 -5.273586 4.913206 4.2011776 8.506078 1.2726512 4.3585234 4.790755 7.3101654 0.7705593 9.687783 12.722208 7.6404295 6.2383494 1.6572363 -1.8740711 2.7634661 8.1024685 1.3654634 -4.114474 -8.938506 -7.750824 -1.1448854 7.7269626 1.7007295 -4.6193395 0.11624031 -2.597432 3.533425 -7.518828 -3.9557593 4.387777 -2.9270973 -10.130227 -9.55474 2.6426291 0.8245017 10.398039 0.54007256 1.1469221 7.8538246 -2.509298 5.07275 2.2586832 9.536859 -0.009519041 -6.8211117 -12.318674 -9.898533 -2.0602658 -1.1435151 0.32312346 -0.89183396 3.1817484 -2.2442281 1.1870522 -4.9470634 -6.2099533 4.433783 3.4810464 -4.3392787 5.3183084 4.299071 9.3966675 7.041212 -8.282671 -2.5126076 4.757302 -8.611697 1.033211 -5.3466735 -0.5728867 -3.838841 -3.8579054 6.9695373 -0.86384743 9.850762 -1.6103935 -1.2546374 -3.604747 -6.0682745 6.55317 14.791626 4.344254 0.13256636 -2.8629267 2.9593246 -5.894038 -10.265464 -2.5660117 0.82911336 4.7878885 7.2902946 -9.196667 -15.462961 -3.8734982 15.722727 6.809296 5.027626 -1.2176545 20.026949 -4.00091 -3.2319524 -17.59791 -1.547031 -4.282237 2.9783216 5.411036	Stigmasterol 3-O-beta-D-glucoside is a steroid saponin that is (3beta,22E)-stigmasta-5,22-dien-3-ol attached to a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It is isolated from Symplocos lancifolia. It has a role as a metabolite. It is a member of phytosterols, a steroid saponin, a beta-D-glucoside and a monosaccharide derivative. It derives from a stigmasterol. It derives from a hydride of a stigmastane.
5280728	-0.55346525 11.177188 -4.4185934 -1.2923574 1.1901805 -19.07554 -3.718449 0.53506935 4.117321 9.773276 2.9260733 -11.225005 -6.7934856 3.9502387 2.4441328 -3.2578886 7.175289 -7.961857 -27.000656 10.136789 -4.457772 -12.072911 -9.869452 -2.4193406 -8.593639 2.8340008 -1.1645864 7.379348 -1.868285 -8.729636 0.3295164 1.3834549 1.9095496 9.8229685 15.766502 -3.6787453 -8.751816 9.356846 1.1892306 0.046377964 -12.516427 6.1678395 -5.0748167 -2.2844853 -8.57214 -2.0193636 -3.085339 2.6326647 -4.757335 13.929313 6.074621 -4.4475904 6.154266 0.5215572 12.220194 2.8938563 -7.0643597 5.6785026 -8.213008 -5.8492727 7.310976 -7.454703 4.2636614 10.146227 -6.554957 2.9740589 4.6930437 7.6250854 -2.4861772 -3.1164277 1.7374598 6.5465627 -16.936407 3.5369022 0.08096829 -4.9435477 -12.186014 7.916115 1.270201 9.586554 -7.9780684 -7.9590874 -10.059091 7.9583287 2.200231 -3.9663134 8.288933 2.4760017 8.887822 -2.5063925 -1.8959615 0.5367024 -4.5132203 2.4096074 -4.1687727 -3.072463 6.527711 -2.4888258 2.0776038 -1.4683857 11.935878 0.5538398 -12.871043 -0.39343488 11.096797 -0.058607027 4.5009136 -1.5139096 -0.18362439 6.1502995 -8.744944 6.6218786 1.3389602 -0.07418947 17.02658 -8.977147 2.6971567 1.7697293 6.495335 7.755 6.202516 0.5827354 -12.588836 -0.67179966 2.6879187 -14.011037 14.317989 10.179537 -6.598279 8.096902 4.2733517 1.5624378 -8.584714 14.795458 16.45419 -0.37624067 5.050709 -2.15302 15.30185 9.928801 -4.3425555 -2.61197 2.372599 1.5488675 17.630522 -6.6684523 -8.97427 16.64053 -15.067224 1.7768395 8.596927 4.058815 -7.403705 1.0856432 -0.50264156 6.263758 17.788618 10.384305 15.032613 -5.7234125 -13.751683 -0.5121095 -7.0657797 -0.7953257 5.0319195 -4.371676 27.349224 5.96423 -10.174009 -4.5885334 4.2053957 11.917517 7.8697157 -1.4113252 -1.5424658 -2.0744438 11.170212 8.627873 -3.0755215 -5.1053147 -8.765011 -0.7019129 -10.278241 -4.1798253 5.1036644 -1.6880736 0.97913873 -7.3829713 6.1493154 -0.49340746 11.787111 8.28734 3.1733809 3.0473766 -3.7731335 7.2376513 6.9083815 0.5032948 1.5441014 0.7545831 -3.0569532 -5.8812304 5.5264826 12.018442 6.8302135 -0.954932 1.5224131 4.4389706 5.2355046 10.783242 0.3738906 1.7774483 -5.1911817 -6.2631254 -0.69327825 6.7334437 -0.71439976 4.356628 7.07638 -2.5583074 -3.5823977 -8.647987 0.49472713 8.15818 -6.238687 -6.370711 -8.979275 -3.619197 -0.84438187 4.077483 -1.1602536 2.6418166 -2.9330256 3.6629252 -4.150547 4.2476068 9.638696 -3.479176 -7.578212 -7.221576 0.0975205 0.86759806 -2.38485 1.5302252 3.9054434 -3.1717107 -0.5666124 -4.6487675 3.1380405 -1.4904335 4.6214743 -1.2319998 -7.950887 11.174714 6.12432 13.331451 -0.16698061 -15.021649 -1.6272154 4.04913 -6.5037475 -6.2083583 0.08666591 -3.014996 4.944949 -3.0802712 5.370371 7.2926283 5.452766 -2.2642832 -4.732399 1.1440009 2.3098452 -0.8395165 9.380188 8.459144 -0.52710027 -4.2992873 3.5112817 4.503576 1.2423886 -9.733499 -0.60406744 -1.947487 6.716126 -11.122402 -2.4008656 -3.825858 5.8409543 -0.24725321 3.4361901 -10.988882 12.718431 -0.2817134 0.92985624 -13.599559 0.41597068 0.53464895 9.039998 7.3515296	O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate is a scyllo-inositol phosphate compound having the phosphate group at the 6-position, guanidino groups replacing hydroxy functions at the 1-position and an alpha-L-lyxofuranosyl residue at the 4-position. It derives from a streptidine. It is a tautomer of an O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate zwitterion.
5282149	-3.2165053 5.564475 0.31673867 -2.7421722 1.4705865 -17.226185 -4.293465 3.27784 4.8814344 2.10871 6.587434 -11.023323 -4.507802 14.99272 9.271324 -1.5010167 7.5835996 -3.6845703 -21.757767 9.683792 -6.3174973 -12.209548 -4.360534 -8.376677 -1.134765 0.082429245 -0.46281132 9.022975 -2.0282133 -4.0839415 0.06155765 -1.0269771 6.0962305 6.305037 8.045388 3.8259304 -1.3164123 5.6607404 2.5404081 -2.1435318 -5.886979 2.7459044 -1.5223887 -6.2006283 1.4005105 -1.2361256 7.8262067 -0.73662657 1.8623548 15.936198 8.494687 -0.57374525 5.882764 4.3461814 3.7108111 2.309247 -7.75032 -1.2768792 -4.315481 -1.7616036 -1.9803146 -5.177343 -1.5592204 2.2646823 -3.0194108 -0.5439784 1.81006 3.5667999 -3.134047 1.3377203 3.885275 0.7979395 -3.568132 3.2651052 -2.3250914 -7.519523 -12.697346 15.775755 7.2259445 7.659994 -1.5575536 -7.990108 -1.6943028 0.4785462 2.660236 -1.1994244 3.985718 -1.3217721 12.377036 -6.119768 -1.3337023 -8.401599 -1.2835752 0.42143387 1.8450456 -1.9521645 4.7870936 1.9111094 -5.9592047 -0.5433787 2.7629814 -7.560772 -12.85198 -2.2393837 10.05425 3.9320443 -0.20681356 -2.7526145 3.813469 -0.57968974 -7.8628583 0.96342504 -0.29710612 -1.7228657 13.925229 -9.001058 -0.50381815 -0.23446836 7.4074855 11.178535 8.188041 1.8268577 -10.830412 -4.7405505 10.309232 -13.944496 10.022081 9.084529 -10.2309065 4.727991 2.673424 3.3892589 -11.855834 6.0727935 19.372202 7.772267 0.6572802 -6.092573 9.060564 12.99765 -6.4629154 -2.0956616 0.061335884 7.7347116 20.254261 -8.654366 -4.316481 6.850019 -11.192212 1.2111298 13.540212 -2.3707836 -17.853964 3.890218 -5.2633414 5.493428 13.018727 4.683226 7.4205832 -10.480953 -8.966331 0.82995397 -4.9448514 -4.5101385 12.301275 -3.5921621 22.935102 6.9792943 -5.0398045 -4.6420727 3.3559978 6.722355 10.349106 -4.1934333 0.5501993 -0.39683563 9.293539 4.3201995 -5.359955 3.3673081 0.013447002 -1.2883178 -13.236717 -3.332098 4.242131 -3.5336943 -3.9809337 -0.42872643 0.0039643496 0.6288804 9.268313 0.62665147 1.1722293 3.656766 -7.4789314 2.185451 4.5432043 -1.0954738 -2.032949 -2.125891 2.061244 -9.810885 4.4554114 7.7881513 1.368893 -1.2012355 -3.0191424 -2.0734007 4.698649 5.2620196 -1.2786819 5.394445 -3.1895592 -1.1843319 2.085296 4.944095 -2.1757295 4.6960297 0.16477656 -7.558895 0.07107552 -9.686829 -5.8748713 0.887787 -7.1844645 -5.642665 4.4391074 -2.2442474 4.37299 -4.001 3.9992747 10.066676 4.4507256 -0.984978 -6.2736406 -1.0472622 2.476716 1.2024999 -5.642738 -5.184938 -1.0687295 -7.467929 -5.757356 -0.39621168 5.995989 -0.89317495 4.2055936 -3.5200763 -4.133007 1.1965477 2.2539818 7.7681255 0.2782023 2.6081288 -0.7264448 2.9057682 3.34901 -12.212703 -1.5111444 -5.6814284 -4.017317 -7.4973617 -3.967179 5.296091 -7.524723 -2.4396882 2.4178696 1.8862741 4.287031 5.02986 4.9943013 -2.0632946 -0.82925534 11.673502 16.343418 5.232359 4.44127 2.1008887 4.8648405 0.99468285 -7.8300433 -9.0870285 -4.479196 6.3303375 9.020576 -8.724954 1.0983627 -1.8545785 12.824385 4.148906 1.9314997 -1.3114411 14.49689 -2.3525646 4.194488 -10.1772 2.3011358 -4.1270957 5.508195 5.2520933	Kaempferol 3-O-beta-D-galactoside is a beta-D-galactoside compound with a 4',5,7-trihydroxychromen-3-yl group at the anomeric position. It has a role as a plant metabolite and an antifungal agent. It is a beta-D-galactoside, a monosaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It derives from a kaempferol. It is a conjugate acid of a kaempferol 3-O-beta-D-galactoside(1-).
92136156	-1.1543865 2.6861544 -1.2722539 -0.1673258 -0.79066014 -5.2027836 -1.2787318 1.4078178 -1.5904882 2.1932263 3.8569071 -3.5505311 -1.3545324 2.0638247 1.5299829 -2.1881752 0.30643064 -0.459278 -6.232728 2.821715 -4.189618 -2.4812274 -0.9358891 -1.7515023 -1.8718946 0.1601347 1.1968689 2.6060069 -3.3112402 -1.4034518 -1.3330393 -1.0149736 -1.0935452 3.5343056 2.798192 3.712529 -0.68131006 2.4175906 -1.6443043 0.68331665 -0.44355625 -1.1347117 0.90072554 2.0140102 -3.4138958 1.286017 2.3402517 -0.6573735 -1.9654303 3.4004056 1.7833241 2.4519153 2.8123298 1.2885495 -0.15001167 2.172247 -2.0258775 1.5548917 -1.1651727 -1.898841 1.52039 -1.7761071 1.3352121 1.225028 -3.0048652 0.94417495 1.6992635 0.9661142 0.8261611 -0.8863245 2.2997103 0.4885692 -0.74108684 0.10610617 -1.223703 -1.3895576 -2.5897627 3.0597994 2.335788 3.99331 -0.84150404 -1.9521096 -0.11322366 1.927809 0.28118446 -2.2731647 -1.7268763 1.2351197 3.1872935 -0.03682895 0.09953522 -0.8005478 -1.1574049 1.1168826 -0.033867434 1.5356356 2.0564957 -1.45513 -1.6446751 1.2484248 -1.045048 0.55585665 -3.4194083 -0.47024027 0.25900286 -0.31242746 -2.9815822 0.92083454 1.2188761 0.13890135 -5.801572 -0.9088001 -0.61797434 -1.1820693 0.6210568 0.035072487 -0.62430555 2.197788 -0.44170025 4.4950566 2.6837833 1.1156259 -2.9304056 -2.5706475 1.7756678 -1.9617301 3.85605 1.5231454 -1.7477087 0.80665946 2.911761 -0.20055436 -0.56289464 1.4855473 1.5562351 -2.1507905 2.2173455 -1.5273163 2.9039872 0.8288038 -1.9213877 -0.24265218 0.6194478 1.6421728 4.949414 -1.8172559 -2.0752482 2.7027853 -0.5902747 -0.8441676 2.2224398 -2.2962205 -0.66874707 -0.78274226 0.36795694 0.82979596 1.8640925 0.49354693 2.564901 -0.12228432 -1.7074403 1.5935174 -1.5373147 0.3456893 1.6661308 -0.727053 2.8681133 0.21888383 -1.4310262 -0.51985884 0.8402454 2.9463828 1.4552003 -0.8230522 -1.0249362 1.4344817 4.596073 3.2009509 -1.5303645 -2.9286149 -0.35871464 2.2639785 -3.1271954 0.6295375 1.4733868 1.860954 0.21572427 -0.57040644 2.7246032 1.0905588 2.4508703 3.8323367 2.5152767 0.46467972 0.11803633 0.55048645 2.9249024 1.0558918 -0.08655856 -0.71130013 -1.542786 -2.8014178 2.7691545 2.069956 1.8500687 1.5748069 -0.4956887 0.4559421 2.4153283 2.0353868 -0.23720941 0.6450474 0.016558135 -0.34586084 0.68175757 -0.4270091 0.4763785 -1.5929555 -0.5967116 -1.9302922 -2.306591 0.8166026 -1.7016373 1.8650461 -1.4805003 -1.5430233 -1.6948812 2.0782366 -0.78132486 2.5399897 -0.29554006 2.3546805 0.008521877 1.0943335 1.1682706 -1.0336363 1.7016851 -0.47826365 -3.1861413 -2.2683468 -0.8914968 -0.97732925 0.2559005 -0.9667321 0.9329829 1.3882254 0.39066708 -1.177134 -1.886872 1.1497223 1.4838946 1.841436 1.0785315 1.9662386 -1.2567295 -1.9071448 1.8204014 -1.5374243 -0.5436889 0.60211957 1.6575241 -1.8878877 0.53620374 -0.076296754 0.11496741 -1.038137 2.6861968 0.85844284 2.055259 0.8210324 0.32742006 -0.996013 -1.6846665 1.4957433 3.5644202 2.316211 0.45221722 -1.0066572 2.948539 -1.3412194 -3.0283887 -0.1675889 -0.9263624 2.6597838 5.5420814 -2.1604843 1.012917 0.51956254 4.332735 2.235102 3.4679413 -2.4203446 3.696318 -2.1758606 -1.1269842 -1.0817543 -1.5577397 0.22327152 3.4916196 0.51940405	L-3-sulfolactaldehyde is a 3-sulfolactaldehyde in which the stereocentre at position 3 has R-configuration. It is a conjugate acid of a L-3-sulfolactaldehyde(1-).
70697928	4.201207 16.435225 2.9897072 -8.393756 -5.4376397 -27.480883 -10.615322 3.3752315 3.7504182 9.776079 15.322851 -6.607819 2.205689 7.026574 7.322895 -7.594691 9.341954 -3.1698413 -28.557056 12.261508 -4.1813602 -14.472656 -8.978752 -11.702585 -11.819644 -5.2982736 6.221367 20.875174 -2.3276541 -13.484429 -0.42638963 -7.0829988 -0.551306 7.8927803 17.659407 2.0528808 2.898086 13.771453 5.33645 0.24009961 -8.524975 15.540541 3.219972 -9.887835 -5.542553 -6.3262496 2.340622 3.1865432 -2.4089527 15.359179 18.747328 -3.4501057 5.7209992 6.1361637 9.545981 -2.587445 -7.8805532 2.2052572 -7.069124 -0.65462273 3.537038 -3.59636 -1.2738602 14.544661 -9.268457 8.821477 5.5032735 -1.9882729 7.433053 -4.255429 1.3447094 7.898477 -16.859499 6.442277 -3.252049 -4.836734 -25.60801 19.050625 4.4523115 14.848679 -8.595209 -7.4708676 -3.3614194 7.218656 1.1880103 -6.9921956 3.408019 -1.4557709 18.160236 -5.7218194 -2.035491 -6.0854025 1.4455351 8.106176 -3.7122273 -4.6996894 12.947225 -1.3855914 -7.0857906 -5.6336575 7.579028 -5.9288807 -14.681862 -4.0650344 1.5082072 6.378049 1.0645564 -14.6783695 3.1639187 7.7628274 -3.3959644 -1.8435414 -8.761052 -6.3348794 19.160522 -8.241362 -0.674716 11.728175 9.717063 12.955011 7.6060596 -1.8676454 -5.8215256 -6.0017524 13.081027 -28.851372 19.494198 16.05298 -4.0319743 11.988461 7.2704678 2.1030612 -21.582996 17.759026 23.993338 8.772403 0.49010602 -6.432875 17.53902 19.24067 -4.994516 0.9388441 -2.4462433 6.061939 28.249992 -25.750187 -7.1427007 14.692656 -13.359754 1.1934083 10.5987625 -0.18686575 -21.959347 6.3121657 3.13046 5.6667743 13.275095 10.853777 23.444975 -13.970268 -22.680504 2.420845 -6.225517 -8.5236635 7.8166394 -3.993077 33.700718 17.26988 -20.496544 -0.305585 9.513897 17.159462 10.167974 6.4685416 -2.717955 -3.7635348 19.297718 14.103602 -11.590664 -4.873535 2.870182 -0.41076985 -20.697088 -1.0014975 2.9277604 -0.36261624 -11.542956 0.09568727 -2.4850984 -1.29268 14.254966 7.799282 6.078919 1.6491565 3.4251733 2.111029 17.622114 1.5564998 2.299908 6.301656 -4.4095306 -8.834823 4.9322343 16.875612 4.1876955 -2.0979404 6.0837755 -1.4549276 9.749764 10.375571 -0.50830114 0.524052 -1.2626492 -8.956015 2.936815 8.862995 -5.056007 -3.0158892 9.223254 -0.84071296 1.4560227 0.55076945 -14.325399 7.277826 -12.721906 -0.6776191 -4.4329224 6.9317756 4.3844204 5.6688514 8.551856 15.241758 3.257013 -4.255788 -4.0079126 2.2281125 6.7276664 -3.3949904 -16.451912 -10.124557 -1.9807143 0.9855403 -2.8831017 -1.295423 3.3301833 -2.80493 0.208871 -3.2028506 -9.162573 0.25900558 4.9013567 10.04508 -3.5540838 -0.5742395 -0.6233743 5.6941204 1.7840359 -13.119726 -2.2315135 -2.8996768 -5.324552 -9.4664955 -5.007232 -4.399688 -5.828194 -1.1118441 0.71442497 5.8868365 6.5477047 -1.4851623 1.4454753 -5.908608 5.602992 14.14566 15.851465 6.1606827 -1.3442779 0.608129 5.082436 4.4275665 -13.302166 -4.492113 -7.0179114 8.615819 7.357118 -6.4907937 5.8879266 -7.8144794 11.670322 5.365122 11.302223 -1.2566204 20.750572 -2.562489 5.5820236 -20.454077 -1.0964233 -3.8487115 7.9148703 11.887673	Niruriside is an O-acyl carbohydrate that consists of beta-D-fructofuranosyl beta-D-glucopyranoside in which the hydroxy protons are replaced by acetyl and trans-cinnamoyl groups. Isolated from Phyllanthus niruri, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a cinnamate ester, an acetate ester, a disaccharide derivative and an O-acyl carbohydrate. It derives from a trans-cinnamic acid.
70680370	3.4666855 7.9123144 3.3126986 -15.678594 2.2206748 -10.318651 -5.0796957 9.991378 -10.931679 5.715006 10.538962 -16.145292 1.1871799 -5.106025 -2.9772987 -7.001159 -3.476126 8.749576 -17.714136 -0.5602256 -11.599246 -7.443377 -1.0949292 -23.917639 -5.1995068 14.2732525 2.7277377 15.776918 -10.555924 -9.552501 3.7100403 -10.030804 -2.7875402 11.099183 14.160388 11.623162 -9.88799 23.953196 -5.996739 13.17044 -3.1767313 -17.896801 -1.5464344 -3.5737016 -18.882772 -1.0568596 -4.8524833 7.0081115 -1.6828299 13.686855 12.849628 7.3557625 11.081117 9.733463 8.700483 -13.165626 3.9304595 -0.59849244 1.2790847 -7.409712 -3.838506 -20.591864 4.4126244 23.03613 10.074272 1.3143706 0.5772637 -1.1391761 4.4682426 -5.1450167 -0.9371216 -1.6518247 -9.27962 9.6253805 -5.101324 0.8975882 -3.1146927 10.611595 2.662006 4.026893 -13.84425 -2.2394347 0.876405 13.938252 4.7773285 -2.0773277 6.1865606 5.087992 23.57589 -10.52674 4.138998 10.651363 9.431975 -2.67082 1.6953168 -0.071810275 0.7836893 1.765874 7.1227713 14.746808 10.105948 8.446656 -9.201675 -1.7092599 -13.862359 8.478621 0.6993558 5.4022813 6.654657 16.058815 -10.144591 8.313083 -15.539701 -3.670114 2.577674 -3.1856396 -4.4716654 8.69677 10.653312 19.158823 20.938705 8.487021 -12.205313 0.88764375 7.5358167 -27.053286 13.806785 21.231647 0.9233383 10.334492 22.173677 -12.385311 -7.566309 7.640422 11.967148 -6.9177365 7.320306 4.715641 25.630718 -2.232322 -12.746501 2.016859 2.5628123 10.441015 20.174402 -28.82296 -9.789206 19.552334 -16.04096 1.31502 5.2129135 -1.9503947 -13.306247 7.238137 -9.485644 4.786191 9.109423 18.928005 26.431265 -1.8204225 -17.18137 4.5616956 -9.902388 -14.737675 13.661397 3.0648193 11.118763 16.059937 -7.809757 12.593362 5.2175164 17.577236 -3.2346263 1.0094333 -5.878628 -2.6831043 25.29764 11.572388 -24.915627 -26.442595 2.47656 2.7860725 -9.201408 3.883039 13.801901 9.270407 -3.6798232 1.2166286 10.365618 18.514658 5.6978097 23.270344 -6.072594 -3.0303254 -0.33448377 2.6368325 2.1096754 13.001952 10.565859 2.677165 -10.315971 -1.3283031 6.50396 6.812461 3.6944966 -14.730955 1.6791866 -0.18951705 1.5012034 0.1660598 -6.1270003 -2.2475252 8.572913 -16.604862 -0.50275004 -0.683359 -12.545756 -2.8133006 15.150021 -7.055611 -6.215198 10.623101 -8.634244 8.301705 -32.83593 4.383779 -9.831703 1.3708754 -13.29669 16.016277 -0.0693451 3.3803504 -11.109142 -8.21724 3.2234755 -1.0918818 18.93077 1.1245928 -8.780045 1.2253276 -3.001258 -5.855457 7.075345 -5.5701447 8.061546 8.074752 2.6214902 -5.7197742 -8.418522 14.5068865 11.706629 -1.0589865 -1.6939273 5.557557 2.7321472 -7.7385235 11.7747135 -12.178934 -12.82208 -6.5166 3.424261 -10.4927025 -1.8403205 -6.675814 10.277013 0.6824913 3.261312 -10.493078 14.628656 -6.720786 -9.33744 -8.309087 0.18565321 4.177329 2.863439 20.651241 -6.403902 -5.6661196 13.061632 -8.1965275 -11.127238 0.15108487 -5.239468 -2.237573 17.790804 7.8241005 0.8316266 0.014373571 13.108026 11.1864805 15.716716 4.673709 11.671515 -2.6332605 4.7278905 -14.208157 8.772905 -0.39345628 7.6615334 8.580267	N-tetracosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine, a Cer(d41:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecasphing-4-enine and a tetracosanoic acid.
5312964	0.5377412 1.7240189 -0.74578536 -2.4114208 0.40045044 -2.513025 -0.54644275 2.217315 -2.4998329 0.84400004 2.155837 -4.9722314 0.35759872 -0.9301253 -1.5703874 -1.725775 -1.0622379 0.20790273 -4.4727216 1.1924268 -2.886602 -2.7285008 -0.40190208 -3.9281769 -0.81051534 1.8083811 -0.032967404 1.3461515 -2.1774912 -3.2147908 0.29431742 -1.3589213 0.63286406 2.941397 2.1429856 2.410946 -1.6876992 3.5366905 0.17957328 3.5371277 -1.332169 -1.3716731 -0.58204895 -0.9791203 -3.9728765 0.7426006 -0.8681076 1.1528566 -0.71336347 2.4256237 2.0459952 1.1489594 0.41841346 2.0155191 1.4491147 -0.93270785 0.9872714 -0.6263612 0.047706023 -1.5913457 -1.0840545 -3.86864 2.5404587 5.039415 -0.33902648 1.9053854 0.84154296 0.29396278 0.07672795 0.6080941 0.5888983 0.51151794 -2.7634494 0.67336196 -1.3570777 -0.05400692 -0.57360244 1.7552787 0.12825853 1.7075683 -2.9919076 -1.0202643 0.05737625 2.9953187 1.4044013 -1.4913219 0.50794995 1.5036253 3.5099764 -0.9031863 0.24360266 1.3101732 0.40464038 0.78080237 -0.017303571 0.9399002 0.47529626 -0.5389787 0.34388992 1.5210644 1.9322711 1.5777233 -1.642599 -0.9124212 -2.116213 0.7032415 0.005079657 0.8639408 -0.45257232 1.9720778 -1.4817301 -0.059027866 -2.9862173 -0.63481903 0.08806583 -0.63087356 0.9818236 2.1165543 2.4314563 3.0504985 2.11997 1.0189958 -3.0096037 -0.61396223 0.51550955 -2.9882612 3.1843946 3.9043963 -0.34037197 0.4933833 4.47259 -0.59281445 -2.189619 2.0155628 3.0817654 -0.36542535 0.22617729 1.0699018 5.775432 -0.44324237 -1.535357 0.533324 0.1316145 2.0335445 4.577403 -4.94359 -2.3205476 3.241054 -2.1362886 1.3290796 0.88736933 -0.4431051 -3.1629906 1.4506193 -0.776665 1.2905794 3.3088288 3.0756361 3.4986758 -0.45568806 -3.2842162 0.48088047 -1.5555235 -2.658745 1.5416663 -1.8161529 4.15021 2.7013028 -1.6299624 1.1676441 0.6329938 3.2815335 0.38739577 0.5410207 -0.82924294 -0.38716292 6.1198964 2.639387 -4.174715 -5.347072 1.55799 -0.68417645 -2.9970891 0.3719769 3.561946 2.2609196 -1.2067673 -0.5020139 2.298239 2.3528554 1.8905874 4.1100616 0.38193658 -1.5962641 -0.639022 0.83060145 0.6010012 1.8784562 1.3264517 -0.6139524 -2.826021 -0.6099484 0.7428704 1.2274837 0.21776043 -1.431155 1.2701029 0.010426402 1.3530642 1.3540856 -0.53407604 0.24803926 0.89362615 -1.6006328 1.1980515 0.38339233 -2.5777588 -0.6520503 2.9963925 -0.8364108 -1.7688602 1.9313104 -2.3235064 2.288282 -6.408746 0.5988264 -2.8862703 0.28535488 -2.984953 2.3594377 0.22766805 2.0147114 -2.3395934 -2.0435534 0.7546514 0.70379055 3.0211282 -0.25545192 -1.0475919 -0.5746982 -0.1323477 -0.32974648 0.92767376 0.18333021 0.64543235 -0.8697208 0.19133878 -1.1035717 -2.0330164 1.2416515 2.6318643 0.6318357 -1.0956205 1.4343625 -0.35165814 -0.15758915 2.7596161 -2.6751695 -0.74780035 -0.46730763 0.24649496 -2.3223107 -0.73958796 -1.1448647 2.1355023 0.5340607 2.0868988 -0.9759102 2.9478483 -1.1478564 -1.5503248 -1.1648597 1.2997932 1.4772856 1.6688757 1.2976485 -1.05395 -0.58279014 1.1525052 -1.5281229 -2.8559577 -0.9299351 -0.09735514 0.26711178 3.5086594 -0.13385642 0.9863304 -0.16857132 2.1440234 0.8028562 4.364189 -0.36417118 2.7067873 -1.4509853 -0.15648401 -3.8667133 1.0665575 0.27274734 1.6722486 2.091817	(2R)-aminoheptanoic acid is an alpha-amino fatty acid that is heptanoic acid substituted by an amino group at position 2 (the 2R stereoisomer). It has a role as a metabolite. It derives from a heptanoic acid.
5460039	0.65387106 1.9574535 0.046269774 -2.3302987 -1.9029934 -3.8338027 -0.9254128 2.2550406 -1.4079175 2.1884372 1.0214334 -2.7393568 0.3873369 -3.046391 -2.0355766 -3.9120286 0.94451964 -0.39513683 -3.233278 1.1762912 -2.15611 -3.1718516 -1.8579121 -3.1665833 -0.632637 1.7653122 1.8127716 2.2077534 -1.7325319 -4.034517 -2.2198186 -3.0338936 0.9200828 3.4975014 1.2898535 1.1068226 -0.69850457 2.971989 1.0291811 5.3063626 -2.1980965 0.39917898 0.5711596 -0.51345575 -4.2622623 1.2127849 -0.6302971 0.7170461 -2.3658528 0.94310725 2.9535291 0.42205402 1.5873883 3.0032208 1.8475226 0.698811 1.1503446 -1.8819492 -0.62775457 -0.7426372 0.80099463 -1.6298074 0.6957766 0.91378766 -2.3241177 1.4131292 2.1237369 0.567156 1.2885262 0.42814407 2.2904367 3.0851338 -4.0941043 -0.9817634 -2.2666855 -1.7582445 -1.9180686 -1.199563 0.44555596 2.5148077 -1.9634631 -3.9708169 -2.099102 1.6746522 1.8620687 -0.95967436 -0.89474463 2.8705487 0.07979839 0.20925969 -1.3409493 2.159051 -0.42742196 2.6503618 -1.5807735 0.30575562 1.5674644 -1.4173888 -1.3648859 -0.8534542 1.9330215 -0.4995774 -2.0989652 -1.9549133 -2.0756567 -0.7153836 -0.32239726 -1.6372988 0.46270782 1.9374986 -0.70606726 -0.22985509 -3.2260838 0.7280493 1.4004778 0.011852786 2.6363034 0.81210804 0.691787 2.0455053 1.7168378 -1.2212267 -1.5802945 -0.9838559 -0.650641 -2.2081015 3.3705614 3.1243625 0.5648823 0.9932435 3.4392514 -0.8525076 -2.4774246 1.6899676 2.2116401 0.19720317 0.20608293 0.31684333 6.198338 0.89435023 0.025456782 -0.7614228 -0.24194601 3.170881 3.7471902 -4.2346697 -0.9607585 2.7411497 -1.2821298 0.8986155 0.62632525 0.22757134 -3.0335152 -1.150888 0.3280467 0.42017683 4.013734 1.7574044 3.3419309 -1.1233878 -5.8063006 0.9419561 -0.3036426 -2.6926408 1.2037028 -3.728689 3.6778846 2.3625438 -3.1017427 0.932459 -0.5177457 1.4969956 1.7199568 0.7664767 0.7403746 -1.0652971 3.3214517 3.0564005 -1.1012448 -3.9555535 2.666287 -0.9460713 -2.7682729 0.99035805 1.7267452 0.29466456 -3.0004165 1.2059171 0.7460281 2.0226543 4.139782 3.6831098 0.96707636 -0.5256924 -3.2589068 0.856892 2.507283 2.224867 0.7141802 -1.1100663 -4.324255 -1.449356 1.0250707 3.293594 -1.1933908 -1.6045456 1.851874 2.102467 2.0691314 2.5583577 0.1655691 0.7230189 0.4749633 -1.4482744 3.1786761 -0.82887167 -3.371768 -1.7964181 2.402658 0.6619455 0.4404421 1.7360902 -3.130443 2.2196 -4.639638 0.7198614 0.12719472 0.6474043 -3.199278 0.84956765 0.13084985 1.1532251 -3.6320186 -1.7496982 1.2646263 1.7130015 3.6592069 -1.6569138 -0.23701078 -0.39646098 1.8464029 1.0014627 -1.1333466 -0.41770518 0.38332158 -3.350055 0.5159805 1.470652 -1.2593672 0.37662837 3.8858752 0.38551843 -1.788877 1.4315407 -0.26759413 1.4336064 3.2750669 -1.8748063 0.27028722 -2.6541448 1.2083458 -3.8895245 0.08721368 -0.8728515 0.42853954 1.2221955 0.52863026 0.63630724 2.163623 -2.137122 -2.3456268 1.4335855 4.092647 3.146219 1.3063682 0.3836104 0.2974023 -0.7101133 -2.0771458 -0.654271 -2.055807 0.13486189 0.18757512 -2.3327746 1.6481469 -0.7441308 0.8105926 -0.1094723 1.1827028 -1.0046705 5.537252 -0.059975557 1.4476881 -0.72155476 0.11540045 -2.721685 1.3301593 0.38128877 3.1435003 2.3120174	4-oxoglutaramate is a 4-oxo monocarboxylic acid anion. It derives from a glutaramate. It is a conjugate base of a 4-oxoglutaramic acid.
29231	-4.2199345 8.53031 1.9119353 -3.634274 2.2988522 -23.754082 -4.488247 0.6818012 7.852449 2.860844 7.2578197 -12.777347 -6.951225 20.18814 13.750437 0.43973044 10.050564 -5.588957 -32.392113 13.716685 -8.043049 -18.545776 -4.7233787 -10.362245 -4.580085 2.8215556 -0.48760846 12.310452 -0.6729814 -6.18479 1.3278625 -1.3223177 7.4336634 9.828149 13.389466 2.954833 -2.8935833 9.615292 2.4850867 -3.1273444 -11.771275 3.3795333 -2.7425427 -6.9972143 1.86607 -1.6979458 8.418266 -0.9409038 2.8978963 24.741825 11.174975 -1.4372699 9.950282 3.080407 10.2810135 4.4592643 -11.576011 3.7881696 -5.204724 -1.2986645 -1.523687 -9.03882 -2.4004102 5.618504 -4.1868196 -2.4100232 3.3731008 5.2501664 -3.9033184 -1.9476976 5.6289206 2.177518 -7.817976 5.361629 -2.4189851 -9.173704 -19.826548 20.579897 8.344894 9.353363 -4.9774446 -10.253287 -3.8156092 1.5089852 4.7870874 -3.23455 6.117789 -2.2434196 16.145882 -7.586479 -2.0237854 -10.14361 -1.0235481 0.7801382 2.1727998 -1.4484823 8.484831 3.7133377 -5.3007154 -1.944073 8.789568 -9.71098 -18.491098 -2.8118043 14.391768 4.65144 -1.1943142 -2.6833832 5.009628 -0.5886056 -11.185955 2.834034 1.016074 -2.1742473 20.923616 -12.605541 -1.2116097 1.7046534 10.892646 12.732889 12.604458 1.8499345 -14.803247 -5.642011 12.531715 -22.592304 15.651651 12.922864 -16.199024 7.0297565 0.34369373 3.8442266 -17.295103 8.731763 28.301357 11.102707 2.1876974 -9.007893 14.74977 17.771973 -10.161573 -1.8704572 0.42496413 6.5366297 27.701586 -11.9591875 -7.5160594 11.043312 -16.237118 3.169316 17.610945 -0.73139405 -22.49249 5.770971 -5.986747 9.897516 19.902313 7.250748 11.899463 -12.887448 -14.590915 2.5637589 -6.0189576 -3.9162657 14.356393 -4.4212675 32.34598 9.642317 -7.128942 -5.3755283 6.3212624 11.458889 12.895984 -4.4379387 0.8626459 1.3414004 13.045474 8.288112 -6.80051 3.3814845 -4.598735 -1.6884495 -18.309742 -4.782052 5.590739 -5.8167076 -3.7570496 -3.012388 0.49172702 1.1134481 10.763438 3.373949 2.9350085 5.883403 -7.326484 4.0893264 5.3357835 -2.0968368 -0.63686144 -1.9967481 3.9762688 -10.477657 7.596089 11.172029 2.4930675 -1.9075382 -5.5111423 -0.806954 5.213123 8.149802 -0.31258067 5.429349 -6.4668226 -3.124299 -0.077025816 6.975846 -2.1731935 6.2777667 2.667077 -9.718054 0.86202383 -10.966664 -5.117248 4.0353823 -8.318961 -9.488551 0.033434205 -2.6211329 6.166708 -3.6480918 5.6296005 11.453247 6.1706176 -0.3366263 -7.635942 -0.4469553 5.658787 2.283645 -10.046529 -7.70324 -1.869755 -9.433263 -6.9712653 -0.31933096 9.75949 0.50755423 3.5140855 -6.7803164 -3.4526381 -0.24923155 2.3882332 10.176185 -1.0509953 8.1772 1.67226 7.2555423 2.4590244 -17.732252 -3.5123606 -3.0315964 -6.751102 -8.230793 -3.4321887 4.3328147 -7.1285496 -2.3969297 4.5480404 3.3609028 6.4586406 5.6420827 4.373655 -3.4603243 -0.83641386 13.232331 20.31607 8.236739 3.9754612 1.3540283 8.465296 4.350121 -7.362402 -11.281747 -3.4687274 6.7561255 13.449908 -11.851326 0.2356074 -5.625985 16.177519 4.7909503 1.9433937 -3.551433 19.967236 -3.728764 5.74789 -14.236138 1.6696168 -7.580642 8.362404 5.6521544	Cyanidin 3-O-rutinoside chloride is a member of the class of anthocyanin chlorides that has cyanidin 3-O-rutinoside as the cationic counterpart. It contains a cyanidin 3-O-rutinoside.
33042	0.14523809 10.101489 0.2930085 2.4059436 2.4580607 -20.236773 -2.031201 -0.5331814 10.030757 4.981911 -2.1052065 -6.7176185 -11.702666 7.313262 2.9007046 -0.7140516 5.4667854 -7.7671485 -26.982096 12.768273 -6.2368274 -15.048291 -11.912067 -4.3655515 -10.2540455 5.7572494 -0.4709646 6.2969904 1.5255066 -4.878025 2.8444583 -0.58167005 4.1829576 11.411806 19.907467 -3.3346667 -8.740388 10.272508 0.42612332 -0.7894963 -13.024557 3.705866 -0.9344765 2.837444 -4.6775217 -0.5230998 -2.769073 6.835322 -2.15257 21.05881 5.3778267 -4.778013 9.231692 0.21472584 13.746749 1.175505 -4.448877 8.984284 -5.665321 -4.677717 2.7299962 -6.8834004 2.193821 8.80106 -7.0863056 -1.2354629 3.7194521 7.0236835 -3.0706043 -6.1363153 0.9771756 7.324288 -11.516626 3.0284808 0.98917276 -7.0873647 -15.664788 13.505456 0.88216835 4.820984 -10.795019 -7.648304 -4.945136 5.7300415 5.2137265 -3.8132954 8.876667 1.6555572 10.253492 -5.108071 -0.98392826 -1.1151748 -3.4452302 3.0046947 -4.0165515 -5.2521467 6.7996683 0.8900456 0.66104203 -3.033926 12.260813 -0.58653045 -13.427589 0.98069763 12.5136385 3.4246902 1.2234232 0.7724114 0.69844085 4.85793 -7.452419 6.0448294 4.485112 -1.2542491 18.420618 -11.532514 -2.0861082 4.8878245 11.17531 8.815473 8.642153 2.2259898 -16.132347 -2.202562 5.296392 -19.61064 18.688944 7.1014547 -14.195646 7.0572505 2.781797 2.4315653 -10.829825 17.15428 23.785757 3.3248768 6.476641 -2.8697915 12.312648 12.844281 -6.1728425 -0.69109154 4.246762 3.6744134 21.644821 -3.7395096 -10.294247 20.090977 -14.415991 3.5848985 11.132294 5.6041684 -5.974749 2.2821884 -2.3431149 8.334731 21.667574 10.087799 17.056211 -4.873193 -17.318727 -0.87939084 -9.68461 0.45842993 4.782046 -3.867431 29.759836 7.590963 -9.042768 -2.4527452 6.993891 9.626964 8.681023 -4.4777102 -1.3940552 1.297875 10.980823 10.735163 -2.8554804 -2.6640606 -12.367826 2.712882 -9.519538 -3.4371626 3.9791958 -2.903892 5.9543715 -12.516611 6.2474737 -1.5350347 6.5458703 5.198812 1.7810304 6.390766 -1.6283336 9.482108 -0.008025724 1.2347596 2.4759202 2.0264466 0.7056475 -3.818778 6.966417 11.643032 8.164112 -0.7035535 -3.5020761 1.1665437 -0.753126 8.31054 1.929003 -1.1872725 -8.348564 -3.7794478 -5.0181975 9.934552 -0.044361055 -0.07779904 2.8104484 -6.813912 -2.224645 -5.2134066 1.381631 10.643851 -5.5763183 -12.729698 -13.519818 -1.870165 4.4007883 5.660859 -0.13477509 3.1742575 3.4734015 4.233341 -2.5712476 4.2781134 13.531063 -0.2839868 -11.081537 -5.5933976 -4.5376196 -3.5735507 -0.689606 0.8492803 6.7301116 0.98040557 0.56261367 -7.3646483 -1.1975429 -2.8703153 3.1044192 2.27355 -7.107011 8.290114 7.8079634 10.729697 -0.34064978 -19.171326 -4.1137266 4.371401 -7.8941135 -4.6526513 1.7453382 -2.5016298 4.523207 -6.0398526 9.395232 6.5994616 9.746247 0.08138819 -0.6376858 1.9116334 0.62478 -2.2526054 15.63254 12.482531 -0.30861968 -8.687682 6.3934474 6.672967 3.5298436 -8.139796 3.4004643 -0.22898373 8.652263 -11.91941 -6.4984818 -2.9280374 9.964366 2.0689087 3.7671528 -9.196938 17.843796 -0.8415285 4.309777 -15.786887 -0.38148713 -3.7319083 5.210121 3.4292984	Ribostamycin is an amino cyclitol glycoside that is 4,6-diaminocyclohexane-1,2,3-triol having a 2,6-diamino-2,6-dideoxy-alpha-D-glucosyl residue attached at position 1 and a beta-D-ribosyl residue attached at position 2. It is an antibiotic produced by Streptomyces ribosidificus (formerly S. thermoflavus). It has a role as a metabolite, an antimicrobial agent and an antibacterial drug. It is an amino cyclitol glycoside and an aminoglycoside antibiotic. It is a conjugate base of a ribostamycin(4+).
11652265	0.6807944 3.667458 -1.5717384 -2.9894264 -3.1740048 -6.051301 -3.0157447 0.5029928 3.3760548 2.431985 6.010618 -6.98042 -1.4548854 9.879082 4.118369 -0.6694944 8.5548525 -1.2883613 -11.164598 3.4554508 -1.5031283 -9.449188 -1.7043715 -0.72653455 -2.271402 0.36878666 -0.14459065 8.916058 -0.999172 -4.700825 0.6402122 -0.94436234 2.4241834 5.9693937 4.697865 2.2544732 -1.0424235 4.238846 -1.0679144 -1.8677121 -3.7103674 2.4181364 4.3839936 -6.546867 0.38817382 -1.9858309 3.8493829 -1.6891685 0.75120825 5.6808624 4.664857 -2.9392796 3.7817237 1.983683 0.7760576 6.299593 -4.9812436 1.6299208 -1.9741105 -1.4475325 3.0750105 -4.3651834 -2.358826 5.720345 -2.7279882 -2.9724796 2.9400759 5.1573796 -1.5724518 0.481046 -0.31584102 -0.0721539 -3.5492036 0.049552202 1.1197805 -4.057815 -4.130863 8.987346 5.9194374 6.1231103 0.11503027 -2.8257446 -0.52637446 3.8545794 1.2571858 -3.8232543 2.496499 -3.2952137 8.670762 -3.7609737 0.71856344 -3.1288464 -1.9051836 -0.4307926 0.017119676 3.7057927 2.0886195 3.3642273 -4.883085 -0.4071068 1.4201511 -8.260642 -7.9516897 0.1411481 6.756063 2.7549489 -2.1463823 -4.393623 -0.8210497 2.5277119 -4.9735637 1.4759083 2.904796 -1.7441063 7.8697405 -3.838356 0.49765068 -1.9558818 3.1436524 7.020878 2.828158 0.7747058 -4.6191697 -1.3228194 5.911337 -7.9433765 6.198254 3.2249246 -4.718888 4.73449 0.78780067 1.8087926 -8.248518 1.031526 10.996869 5.099444 2.0601616 0.1714971 6.041521 8.08741 -4.131235 -1.4271729 -2.275977 1.7057705 5.764625 -5.3890305 -5.3674264 2.6097486 -5.785424 -0.61460614 2.7591014 -1.6620108 -11.02672 3.3552556 0.022956856 1.1082053 5.597017 2.404657 2.187329 -5.4880915 -3.4287066 0.81206584 -2.8772473 -3.0413678 0.31348652 -1.8339957 11.538272 3.3627574 -4.5482373 -4.695768 0.10240871 4.6357994 4.192938 -1.8933882 -1.7198863 -1.6602647 2.2793448 3.9689403 -1.7679977 3.971075 -1.0484647 0.40996248 -8.48644 -1.9919822 2.5775797 -1.2420812 -5.527063 3.0004826 1.2753143 2.0346324 4.997306 1.8495848 0.9978147 -1.5625341 -0.47446245 -0.1619317 5.3135586 -2.262438 0.008411381 1.1278508 2.088341 -2.9238508 1.7207823 5.2877755 1.0898736 1.3738333 1.9019978 -2.392187 3.7984014 4.1638827 0.47282928 4.1633744 -2.575314 -3.9578404 2.4099653 0.8943825 -0.57559824 2.7430735 0.031503305 -0.65734184 2.9403634 -6.7216563 -3.4428132 0.20738646 -1.7967602 -5.068117 1.8203323 -1.9675728 2.5257196 -1.0632694 3.4479885 5.2562304 3.7964113 -1.6862043 -1.9878864 0.64067197 0.24440902 0.87591195 -2.2290149 -5.7967443 -2.416423 -3.1136727 -6.6149154 1.822554 -1.1233224 -2.7809355 0.91509056 1.4392021 -2.9614463 -3.354957 1.7634736 4.1608233 -0.37500924 2.787025 -1.2401977 3.2857935 2.6658673 -2.704299 0.95068395 -2.3864179 -3.2156951 -3.6517236 -3.561354 2.8271224 -4.442698 -1.3940488 1.6279516 -0.13345602 1.4307168 0.4356717 2.6328151 -2.932186 -1.7468518 7.9741898 7.6862097 -0.3956079 1.3792908 4.3657107 0.11249437 -2.3866994 -8.872165 -4.5033445 -2.2963521 4.6423182 3.0593643 -5.771622 -4.4685497 0.015645742 8.146597 3.1765187 1.4524302 -1.7300959 10.900789 -0.2445859 -0.83952713 -8.759583 3.253047 -1.791035 3.7293894 5.97325	(+)-diversonol is a member of phenols and a tertiary alcohol. It has a role as a metabolite and an antibacterial agent.
65409	-2.4666023 4.6277966 -2.1916184 0.41510466 2.319407 -6.6175556 -2.5756476 2.7446141 0.4823109 -0.4484243 3.0389187 -3.907774 0.199457 6.9996533 3.200781 0.9582781 3.509793 1.2456436 -10.855672 6.019739 -5.2630367 -2.8672707 -1.3094019 -3.7388852 -2.1581554 -0.65541816 -2.444056 6.198721 -0.88089746 -1.0177927 -1.8997791 -0.4987597 5.1720967 2.4393163 3.0047607 3.390026 1.3822907 2.6679008 0.16139376 -1.3957815 -1.2873986 -0.3721788 -2.7650197 -4.9689994 -1.7860334 -1.5966368 6.071511 -2.9846468 0.17980048 1.9738164 4.9779897 -0.7901856 4.2090197 4.064731 1.7183263 -1.4014812 -3.8113706 -3.6400168 -5.0886197 -2.5478308 -1.8433756 0.5961798 1.2687215 2.5175076 -1.1650857 1.9628371 -1.399957 0.44667184 0.22385818 2.842875 0.7706207 3.0282345 -2.3964012 0.92883354 -0.8279121 -0.26634517 -3.579373 3.5031767 6.384838 5.3004923 1.9782553 -2.1329136 -0.6677828 -0.08957473 -2.6394913 -1.5416592 3.1928885 -0.45792335 5.520436 -1.8782517 -0.68518764 -2.5880241 0.38422787 -0.48088616 -0.6160958 2.3653514 1.4033709 -0.81942165 -1.979065 0.24039036 1.6292977 -0.33262995 -6.489805 -2.8095622 2.2366772 -0.5442659 2.2852476 -2.5994854 1.6734897 3.3463178 -2.922302 -4.288669 -1.99924 -0.6959342 5.8731785 -2.9246092 2.377545 -0.17909746 2.957505 3.8677065 3.3844576 -1.5862068 -8.731339 -0.5114395 4.5903025 -4.7188926 5.340926 3.7622046 -1.3816564 4.4682837 4.08815 -1.209002 -7.72793 3.8732426 8.39728 3.099035 2.50754 -4.959481 4.3643575 6.7612953 -1.9955423 -0.7810883 -0.34755388 3.8141687 8.143313 -4.9540343 -1.3778732 4.656608 -6.280346 1.9986852 5.818657 -0.6064348 -11.750318 -0.5919761 -0.54290676 1.5016536 6.8047805 0.8942051 0.60263824 -4.054311 -0.42676637 1.3044045 -5.3281264 -2.420427 3.49397 -5.244829 7.5319014 2.1763954 -2.549142 -2.3155828 -0.3659728 1.9141022 6.205471 -4.668904 3.17224 -2.9838376 3.3577402 -0.77792144 -0.83176446 0.7614308 4.042189 -0.57780033 -2.1989036 -2.7335954 5.6478424 -1.6007253 -3.6837337 1.843139 -0.35939345 -0.7448617 6.541464 0.9042759 1.1164656 -1.3118774 -5.6158023 1.6316615 3.2778287 -3.392109 -3.0969095 -2.2019913 0.44368863 -7.8317432 6.0793386 1.0257471 1.7946773 1.6756779 -1.4007232 -0.553806 4.343031 4.251285 -4.0328746 6.2885594 0.33259124 0.4322374 4.796567 0.08853656 -2.0637317 3.0509877 0.5037594 -1.1870373 0.649867 -6.6032667 -2.3306983 0.45688087 -3.6588705 -2.604972 2.5421808 -4.9392533 3.1560323 -3.9496562 2.1385896 5.0373673 1.4646089 1.1822789 -2.2827415 -1.3100525 1.2153699 -0.50869644 -0.5515579 1.2478919 1.7342914 -5.224554 -1.5743204 0.5739102 1.9440644 -2.0608218 1.4382342 0.607837 -1.0622162 1.9398175 0.9638053 3.1593845 2.9882877 -0.37838474 -4.1232204 0.37159318 1.7522737 -7.925906 2.8350422 -2.0569215 -0.9708786 -1.0313481 -2.6315713 0.7812773 -4.3605647 -1.113003 0.49083614 0.026629481 0.62967813 0.55446184 3.199107 -1.4983474 1.5569127 5.6292143 9.116386 -1.6817155 2.929811 0.6022244 -1.3519388 -2.057668 -3.3473427 -7.6431346 -7.663977 2.652058 1.8622047 -5.349544 2.8876264 -1.7279967 2.9847052 -2.5548928 0.9623034 0.3299173 4.923529 -4.5139985 2.6943786 -0.7360628 -0.075981215 2.782266 3.2220788 2.167683	5-bromo-4-chloro-3-indolyl phosphate is an aryl phosphate that is indoxyl phopshate in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, alkaline phosphatase, which cleaves the phosphate group to give 5-bromo-4-chloroindoxyl, which immediately dimerises to give an intensely blue product. It has a role as a chromogenic compound. It is an organochlorine compound, an organobromine compound, a member of indoles and an aryl phosphate. It derives from an indoxyl.
259832	-1.0102273 2.1942945 -2.2986126 -0.9939024 -0.22174174 -3.0007586 -3.1190972 -0.3708778 -2.5162745 2.090005 2.9670506 -3.7054503 -1.3933319 2.6386902 -3.3899112 0.3550832 2.1316066 -2.627235 -6.7620625 3.6349893 -7.226208 -1.7455614 1.0132585 -3.1453578 -3.70513 0.1664111 1.2552053 1.9664425 1.1569351 -1.7846333 -1.5677822 0.9007364 1.3439195 4.605291 0.9203706 1.6689758 3.8460171 1.251921 -1.4200441 1.9183867 -2.191393 -0.99316454 -1.3913537 -1.3434596 -5.5156326 -0.9988979 1.039031 -0.7781908 -0.2530887 0.99054366 2.8495739 3.706361 1.3110042 -0.3222977 0.58389676 2.6408107 2.2877069 -2.0627813 -1.3634505 -3.0484757 1.7769177 -2.4467735 3.53979 3.2168725 -1.5863844 1.9594857 3.690153 1.9278454 1.6639298 1.1475127 -1.2036994 4.2782736 -2.1432087 -0.022021238 -2.680904 -2.0736816 0.18605746 0.86948967 3.3709545 1.003364 0.95942354 -0.3781762 -0.9940983 1.5802879 3.288912 -3.985372 0.7465143 2.2303734 5.3350325 0.8081931 -4.280148 -4.2654757 0.92189085 1.0810453 -0.98337495 2.6801848 1.9818949 -0.5580163 -2.3510864 2.559359 3.4621315 0.39117548 1.1831316 -1.6953485 -2.693867 1.2701598 -1.2426394 3.8304155 -0.9296844 2.0903718 -2.6457925 -1.8500209 -1.4931659 -1.0667235 -2.5755422 -1.971902 -2.337678 2.2499428 0.90047675 1.6016724 2.4184268 -1.8694509 -4.060743 -1.0354484 -1.3049018 -2.6779168 5.704838 5.4511404 -0.38660428 1.296279 4.888038 -1.8882568 -5.383027 3.522147 3.6026711 1.5392852 -0.839804 -0.78362817 3.809744 -1.1321074 -0.9047198 1.6884702 1.8109461 4.801209 5.4279485 -8.105332 -3.3103418 3.904741 -2.8316164 1.6849307 -0.7395318 -3.999018 -2.4052055 4.523464 -0.41504905 -1.1015222 3.6291463 4.533635 1.0739655 -0.7650135 -0.81953484 -0.0332511 -0.7936968 -2.03717 -2.977936 -2.7165997 6.874423 0.1125565 -1.381186 -1.2658138 -2.3863597 2.000925 4.136666 0.588016 2.7147448 -4.1245537 7.7448506 2.4280922 -3.6323812 -2.676473 5.4252987 0.22210151 -2.361332 -0.89332587 5.6327667 2.2180846 -4.0172353 0.45946154 4.250808 3.5697677 6.697845 4.391497 1.2276666 -6.368429 0.21520916 -0.20864597 1.8237025 0.25788724 -0.87504977 1.9719948 -0.6712078 1.3370185 0.5480951 1.4602298 -0.44925725 0.42894453 -0.74140924 -1.7384442 3.4937499 1.440729 -0.35509455 1.051802 -0.021323323 2.0788927 3.3548656 2.5454044 -3.1496353 1.5513376 -1.604728 -0.4594015 0.8735496 -0.78879297 -2.8420525 -1.337231 -5.671925 -0.7605556 -2.568129 1.6194952 -0.9270602 2.4232533 2.8222635 7.190071 -0.8209866 -2.2568653 1.6995599 2.2896152 -0.00521259 1.7805076 0.007674694 -2.2180977 0.094655395 1.6826415 0.25069627 3.6399448 0.7376589 -1.0143912 1.05047 0.8355448 -4.496567 -0.41155976 2.625134 4.3384323 2.6881473 1.1152381 -4.4014277 0.7913468 2.472791 -3.8436358 1.1840415 0.6170645 -1.0078173 -0.28795376 -0.9204457 -0.4526989 -0.36598068 -1.0914292 3.4246688 -0.22658473 2.3353386 -1.0610956 0.3608212 -0.67519885 2.7747958 1.4704134 7.6119633 -1.6120082 0.09673415 -0.06968145 -1.3940479 -2.6811373 -5.791555 0.6526892 -3.5685654 2.472576 3.9222803 -0.7252505 -1.9802959 -2.7418733 0.41479087 1.8960583 5.642722 1.1001239 3.818215 -3.2534919 -0.05252488 -6.0598345 -0.12554988 4.9846935 2.667459 2.412972	5,5,5-trifluoroleucine is a leucine derivative in which one of its methyl groups is replaced by trifluoromethyl. It is a leucine derivative, an organofluorine compound and a non-proteinogenic alpha-amino acid. It derives from a leucine.
38409	-0.21891071 5.694792 -3.9175737 -3.4314957 1.1485676 -5.6095495 -5.9676213 1.7811056 -2.804918 -0.72100925 3.6457164 -4.5600586 -0.03627312 4.1278815 1.6698701 -0.7323564 3.503427 1.5437946 -9.526127 4.86999 -4.1685834 -3.356272 1.2666137 -6.9433937 -0.053849176 -0.17253831 -0.95327836 7.3641086 -1.6665608 -3.9201505 -2.5843415 -1.7812979 5.7991376 5.5353374 -0.37452543 6.9311414 2.5453548 2.857071 -0.72066456 1.8711128 -4.540097 0.9453526 1.8118839 -4.5506535 -3.1749778 -1.440903 6.617146 -6.0541506 -1.1490337 0.56910276 5.037029 1.9857296 5.4747744 4.3567543 0.18426582 1.5635248 -3.551481 -4.197088 -4.381466 -1.8328755 -0.12693441 -0.67852247 0.5619925 4.414482 -2.7575562 2.4669359 0.7495139 1.9687114 -0.92383856 3.8008394 2.7913637 5.7405705 -3.0592976 -1.3019643 -2.7344975 -1.8925493 -4.2183075 4.328602 8.578636 7.8995786 1.7006737 -5.003695 0.43681034 0.7490147 -1.2014444 -2.0560231 -1.1403713 1.755967 8.331589 -0.70748526 -3.1206548 -4.623244 0.17112692 3.8630118 -0.71028763 3.18225 0.015852869 -0.33431685 -5.2341247 0.48902726 1.7238239 -4.4522376 -6.6329403 -4.1439734 1.4517435 0.6028969 -1.6874241 -3.1594758 0.9637307 2.8812468 -1.3535266 -4.5800567 -5.678842 -2.5027387 2.481375 -2.3479095 3.6796362 3.054004 -1.818023 4.7804904 3.0446215 -5.3345003 -5.0239286 -1.183538 5.5842457 -5.5541525 6.6910205 3.5713031 -0.3344998 1.5181159 5.483973 -1.623451 -8.513631 5.180147 7.447175 2.5002117 -1.2935131 -3.3364587 3.344603 3.9563642 -1.673879 -0.92040586 -0.92464113 2.0854723 7.820301 -9.531692 -3.041163 4.0843554 -5.7646904 0.8364737 6.580691 -3.7337344 -8.094282 0.75377774 0.10366398 -0.15659906 6.3500714 -0.057402343 0.115651846 -5.9126015 -2.5435834 -0.55008495 -6.0412183 -2.2289047 2.8899505 -5.6929116 11.274214 4.75292 -3.679586 -2.3303437 -1.5035425 -0.6941817 8.345572 -1.7371442 3.8193934 -3.6670322 4.8869004 -0.8064225 -4.8545837 -0.77323234 6.8685675 0.2619477 -4.9439893 -3.3649416 4.955098 1.30978 -7.78409 3.6767664 -1.3551002 0.15802991 8.989556 0.008995444 1.3073082 -2.069522 -5.7166004 -2.5384178 3.3180964 -1.7643552 -1.6961193 -2.045987 -0.32887033 -8.571619 2.5835173 2.8386202 0.7534196 0.6354295 -0.29103205 -1.4566832 5.5376506 1.8322697 -2.8456967 7.0438013 3.7970881 0.84822357 7.0392656 0.59169316 -4.0525723 -0.0047023 -0.020340148 -1.3539689 3.6830266 -4.4092727 -6.6288033 -1.1234899 -6.660594 -0.2584562 4.678875 -4.2528524 0.996064 -2.9570804 4.149548 7.048292 0.6279856 -1.8504937 -1.4418364 1.6794056 0.39083275 -0.094867766 -1.2788199 2.1376724 0.7999332 -5.4584436 -2.0841923 2.3699186 -1.4014518 -3.024346 4.7547917 2.0810406 -4.548581 1.7508956 2.6681411 4.8004723 2.6830482 -2.7767856 -5.6920433 -1.9301589 4.8878655 -2.0502727 2.7985537 -6.222914 -0.057793915 -3.2834513 -3.1883767 2.2956812 -4.337776 -1.7285204 -0.7960402 1.2005332 0.93449354 2.0292275 2.4003432 -1.6108079 4.2438626 7.885481 8.72414 -4.7486715 0.4694519 4.1196856 -3.5058746 -0.56647474 -8.062603 -5.1560965 -3.783914 3.5120678 1.1337211 -0.8232508 5.1415153 -0.7540323 2.3957574 -2.9798024 3.6766768 1.7403045 4.153319 -4.084189 3.2456632 -3.070616 1.5389173 4.2339272 1.9003935 3.2785769	Tienilic acid is an aromatic ketone that is 2,3-dichlorophenoxyacetic acid in which the hydrogen at position 4 on the benzene ring is replaced by a thiophenecarbonyl group. A loop diuretic used to treat hypertension, it was withdrawn from the market in 1982 due to links with hepatitis. It has a role as a loop diuretic, an antihypertensive agent and a hepatotoxic agent. It is a member of thiophenes, an aromatic ketone, an aromatic ether, a monocarboxylic acid and a dichlorobenzene.
398495	-5.1834946 5.1482744 -5.581213 0.15029418 0.54000187 -5.560408 -5.5803194 3.7448 -0.2302579 -0.52497333 -0.483278 -5.418647 3.611253 10.033791 4.0562763 -0.58790445 3.051289 4.9307423 -10.329615 3.6211922 -4.7674737 -1.3176769 0.80684125 -5.5044456 -0.9728842 -1.8302741 -3.026479 6.009992 -4.0446234 -3.3000293 -2.4295661 -0.45067385 5.2795267 2.2432508 1.6541941 3.881753 1.0998676 1.5700089 -0.617553 -0.6314179 1.6723505 -0.41088718 -1.553082 -5.499954 -1.1831737 -2.7293704 6.8398566 -1.686923 0.82629836 1.1781685 5.7683744 -1.4179513 5.1058626 5.781639 -3.3046966 -3.7775912 -3.2499142 -7.2325945 -4.566472 -0.9815166 -4.649633 2.2183897 -1.3977234 -0.74160695 -3.6168969 2.3731956 -1.4055424 2.3141644 -2.0900428 2.6419883 0.7928686 4.497757 -1.3645643 -3.0716314 -1.7283272 -1.8268521 -5.595934 4.348068 10.169709 10.5206175 3.8606045 -2.098282 2.4212923 3.5199108 -2.7422085 0.3335903 5.0081344 -1.8695012 6.108972 -4.4208727 -3.6091368 -3.569764 -1.6107754 -0.84266394 -0.8496317 2.9064355 -0.88835955 0.07659136 -5.93942 -1.0432477 -4.6846385 -4.520021 -7.59713 -3.8695164 7.205744 -1.6131575 3.4713492 -5.248817 -0.92076814 3.638408 -1.7164924 -6.8365636 -4.300369 -1.6319746 8.403474 -3.4644604 5.320091 0.13360508 5.4850936 7.5958824 3.5681896 -3.7460902 -9.635996 -1.1959965 9.134278 -7.3474884 8.544323 4.2890253 3.0102093 4.857822 8.111885 -3.2938726 -8.990725 -0.37760124 12.475554 4.6385107 0.96814424 -7.159809 3.2687972 11.842083 -4.193597 -1.8942544 -0.71486133 6.677501 9.225878 -4.090561 -1.0593625 1.8173298 -8.46688 1.3728752 7.147452 -1.0317163 -18.745623 -0.35350335 -0.10999389 -3.8445299 7.079148 -1.3950418 -0.6479889 -8.179391 2.3065495 3.4284482 -7.090628 -2.5098433 5.77675 -8.361822 6.843538 1.9266255 -0.63981867 -4.114687 -4.534697 -1.7850752 8.157464 -5.625187 4.8404565 -4.8988743 0.56925744 0.78803384 -0.9268893 2.785007 7.160691 -2.1756313 -2.5492387 -5.0178056 7.310084 -6.1816425 -8.538935 6.875277 -1.1685693 -1.2692232 12.577463 0.9515023 0.09089044 -1.2453256 -7.811312 -1.1181618 4.55321 -4.1284113 -2.6939592 -3.0847876 4.015263 -13.202954 4.7383156 0.9073062 -0.9140987 5.282811 0.7464479 -3.7716203 7.0780826 4.5971346 -0.32467362 12.330409 3.9737191 3.4063876 9.570655 0.59295684 -1.0477322 3.8621056 -3.3277602 -2.8316853 3.4323664 -11.557202 -4.806574 -4.348883 -8.239321 -1.1776891 6.5003104 -7.684949 4.3691525 -7.5402665 -0.7684008 6.901142 5.4248824 -2.8122113 -0.69078505 -0.90600926 -0.11544648 1.1922508 4.55403 -0.15385169 3.3139198 -10.604661 -6.335535 0.43166572 0.8196846 -4.580569 5.8354006 2.4905057 -2.5316007 3.3252358 5.906474 5.0471582 3.2604113 -0.055581003 -6.394128 1.9477108 5.4592023 -10.06759 3.2895274 -6.098952 -1.3338578 -3.563229 -8.289589 3.3297603 -10.146855 0.26281703 -0.8770703 2.0489316 1.1769036 3.246496 2.9316502 -1.7021946 -0.18173862 13.06296 10.229867 -5.9332185 6.77241 4.8322897 -1.9605565 -5.9421268 -7.528278 -9.043038 -7.5189795 5.739654 4.3710647 -8.042946 1.0332918 -0.7687499 5.617914 -2.5315428 1.0516069 2.2143202 8.020739 -4.1634383 2.9437754 -2.5311456 3.5771124 0.19536793 2.1684735 2.584163	Didemnimide B is a member of indoles, a member of pyrroles and a member of maleimides. It has a role as a metabolite.
65015	9.827057 10.68398 -4.8700657 -2.442982 -5.947286 5.509054 -11.43504 3.000055 -12.317595 2.7933803 6.686202 -7.6695623 -2.324205 11.256517 -6.400445 7.7451134 14.459368 6.2097044 -0.7690127 7.3686085 -13.320313 7.515938 -8.877905 -13.658707 -3.2171116 2.1295636 -0.41538808 13.638247 -6.952452 4.9013886 2.1596336 6.829359 7.568625 7.5439086 5.133562 -1.7850723 1.5032835 -2.7626057 -1.5502653 -4.2316008 -8.391855 -2.0427074 7.9584928 -1.4097742 0.7773435 2.5208144 6.7747173 -8.582557 -1.8935702 -1.3144749 2.9036589 -0.49806306 0.5841124 -0.77126527 -6.420575 5.264119 1.0910639 1.3549857 -12.584733 -0.014773134 4.765352 -1.348359 -2.3721454 9.980766 1.0393193 2.5499802 -6.200872 5.489151 2.9112415 -5.769052 -2.5647242 9.3905945 -2.761642 -10.043031 5.604893 -5.69223 3.2646432 17.773623 15.181948 6.913104 -4.867555 -11.539678 1.0463858 9.571222 9.740526 -9.634101 5.6945763 -3.3613353 25.299795 -12.174136 1.1205981 -6.5786724 -7.035212 3.6940598 -10.244883 14.233287 -12.59302 -5.066478 -9.295777 3.8687077 2.2571473 -16.233845 -14.130409 -7.982426 12.463606 2.071053 -4.647379 -5.698409 -5.4618998 13.193476 -3.5885875 -4.2015123 -0.87501776 0.65801376 17.61237 -15.367178 -2.0896251 -0.21489134 8.717752 9.965077 -4.2302985 0.5180213 -16.332737 -3.877427 15.84157 -15.494626 17.422504 8.28478 6.6378236 12.374426 6.345283 1.9337319 -24.47784 15.065006 17.630564 3.9195364 8.2597685 -1.3088883 4.413807 9.650261 -3.554763 -4.462096 8.895468 15.922664 5.4178147 -2.7303643 -7.3024955 15.034583 -5.0081053 6.672085 -2.190488 -0.4355916 -7.77488 -5.487829 -4.235926 -6.592114 8.110238 3.039598 6.857116 -8.516413 -4.6016245 -3.9346268 -24.941957 -5.3792753 -4.9098225 -11.423519 16.33118 4.917271 2.1594224 -5.6105967 -11.060269 -3.4492648 9.0840225 -8.13308 4.3895373 -0.85852814 -5.903978 7.5738297 -7.0908847 5.773224 7.845702 2.255956 -5.2540536 3.9653175 15.620987 -4.693793 3.4263763 1.5203023 -3.928563 2.3325522 17.11565 3.7079575 10.196691 -8.782183 -13.494354 0.8162307 0.14808574 -3.0765634 -2.1391537 1.060659 9.779033 -6.263228 5.575476 3.3483386 5.052152 12.346886 3.3796005 -1.1467253 -4.0117207 13.047421 5.6123357 2.443413 1.7350862 4.4964366 17.447935 -0.9991694 3.6755662 -14.014883 -9.921916 3.2989233 15.022049 -11.480561 -11.024691 -14.227633 -6.845936 -7.19214 4.4849625 -9.056354 -3.7148063 -0.14323133 -12.513065 -1.4428507 7.3154902 -2.9131663 1.1070477 6.599558 -1.305938 6.5799093 4.995872 -2.9024527 3.3278258 -18.246082 -13.819578 3.9911962 -12.31946 -3.719144 9.73361 7.941549 -8.708215 6.9006352 11.799064 8.8125305 11.925511 -0.79259425 -12.404546 8.025362 12.464251 -18.298452 3.0980756 -13.0365715 -16.702152 1.9821571 -11.07501 8.487901 -19.602043 -6.9616456 -5.878058 -3.2921267 11.34545 10.609667 -1.3149552 2.3047976 -5.7730713 6.330243 16.52631 -14.727154 -8.543115 -4.3876066 -12.163263 -5.6425195 -17.615623 -11.2616415 -15.038864 4.6686883 3.316502 -12.019315 -1.494186 -4.506938 7.420298 -2.1201818 1.2662349 -7.5085254 16.184504 -1.2230947 1.3563008 -11.070211 2.6669614 -4.782645 -3.5241442 3.967672	Plerixafor is an azamacrocycle consisting of two cyclam rings connected by a 1,4-phenylenebis(methylene) linker. It is a CXCR4 chemokine receptor antagonist and a hematopoietic stem cell mobilizer. It is used in combination with grulocyte-colony stimulating factor (G-CSF) to mobilize hematopoietic stem cells to the perpheral blood for collection and subsequent autologous transplantation in patients with non-Hodgkin's lymphoma and multiple myeloma. It has a role as an immunological adjuvant, an antineoplastic agent, an anti-HIV agent and a C-X-C chemokine receptor type 4 antagonist. It is an azamacrocycle, a crown amine, a secondary amino compound, an azacycloalkane, a tertiary amino compound and a member of benzenes. It derives from a 1,4,8,11-tetraazacyclotetradecane.
10992937	-1.133407 1.1018012 -2.041521 -5.4027553 -3.5740197 -6.4089055 -4.2918105 4.476365 -0.69658726 5.073646 8.622662 -8.319658 1.6618869 9.040595 6.49856 -5.2033467 7.9075413 -0.32944816 -14.392381 -0.7243636 -1.6440756 -10.577671 -2.2885125 -7.399123 -1.2989306 -0.22039397 0.9976139 14.420184 -3.1334581 -6.400672 -0.61409634 -2.816253 3.5280547 3.9837599 6.6566415 4.7331667 0.28226677 5.4214396 1.471978 -1.6337699 1.5240324 0.7272834 0.9709578 -10.05987 -1.6653707 -0.72407097 4.1294236 -2.136511 2.0843062 7.3113136 7.648985 -2.661708 6.3874135 7.1365867 1.2369549 2.8854601 -6.07129 -3.518333 -2.0626237 -3.5437117 1.8846788 -4.3042865 -1.4254451 7.085762 -3.8294785 1.0761119 4.1629977 2.8295553 3.021318 1.2821863 3.0285015 -0.31777698 -7.868007 1.2020816 -2.019115 -3.754286 -8.157016 10.283605 7.5013437 4.5720215 -3.1131454 -3.0923634 -1.2078335 4.2211137 2.9882705 -2.4216669 -0.7496755 -4.2118864 9.267887 -3.506583 -0.91652405 -2.8002067 2.9365313 0.37708893 -0.285864 1.0908171 3.421675 1.426976 -2.2905385 -2.0338316 1.7748005 -8.366517 -8.174905 -2.746392 1.6331719 4.707391 -0.5770542 -5.155268 3.8921094 2.5380373 -5.9395113 1.1321015 -7.2894363 -2.797149 5.305324 -5.1908684 -0.30507553 0.8669199 4.8890452 12.477355 6.356796 1.141792 1.3510017 -1.3225801 6.971336 -13.826785 9.992459 7.3095465 -4.482175 7.2548532 4.580125 -0.011061996 -10.782551 5.628847 12.76147 3.5885844 -1.6226146 0.20523024 11.72826 11.413854 -4.751224 -2.2079012 -3.02818 7.8058276 9.599277 -14.642578 -3.2928274 3.2213955 -10.448614 -1.6039187 1.1383872 -2.2940826 -15.728577 5.184989 -0.025778756 -1.2884456 5.913139 5.2935357 7.973364 -9.918953 -8.107722 3.2545512 -0.34123248 -8.5991745 5.6547737 -1.0693395 9.894603 9.983733 -8.013814 -2.703423 1.9226887 10.069367 3.7693655 1.2772715 -3.0076416 -3.3831723 7.311569 5.2721357 -5.227343 -0.87849665 2.9362767 -1.3859352 -11.80719 -2.7782438 4.8871827 0.83292764 -10.141908 3.9588695 0.7777942 1.6196505 6.3196974 5.3505173 2.0449836 -0.94535184 -0.82696193 -1.6818454 8.382134 -1.2362831 0.27047926 1.5094802 -0.4328859 -4.5321355 2.1471806 7.041788 -2.6618316 -1.8894627 2.7661288 -3.9545636 4.8504105 1.6439497 -4.279356 5.138258 1.4505647 -6.906034 5.3379264 0.8734731 0.69697607 0.8155181 0.7544571 -1.2662438 2.0208874 -1.2032233 -8.281098 -0.18780029 -8.322155 2.1345754 2.7064729 0.20324492 1.440507 -0.8041947 4.620144 8.079548 0.59979814 -5.007987 -1.1126999 -0.616349 0.740084 -1.8189425 -5.356421 -8.069256 0.7635824 -1.0238357 -6.0030107 -0.68136036 -0.34841102 -0.46352127 2.7191293 0.6331945 -6.3138933 1.1138984 4.106907 4.314492 1.4843161 1.6721351 -1.8828273 -0.97786283 6.1169443 -4.8381405 -0.48345342 -7.6220794 -1.9651548 -8.437074 -5.399408 3.8954244 -5.601906 3.4580448 0.765831 2.1874382 3.5851805 1.504188 1.0544248 -5.2007885 2.1040094 11.061365 6.8639984 0.8826375 1.1524919 6.8337626 1.6422142 -1.276828 -14.166906 0.939735 -5.0042214 4.979376 4.6281433 -3.3870187 -0.40848386 -0.19665977 10.82127 4.8077884 6.416806 1.227458 8.741484 -0.43334913 -0.112113684 -8.803699 4.042961 -0.9235982 3.0571 4.7532945	(2S*,3R*)-2,3-dihydro-7-hydroxy-2,3-dimethyl-2-[4,8-dimethyl-3(E),7-nonadien-6-onyl]-furo[3,2-c]coumarin is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4,8-dimethyl-3(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis and Ferula ferulioides, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a member of phenols, a sesquiterpenoid and a ketone.
9548636	-2.8170724 4.499627 1.1216508 0.013339609 -0.7315423 -13.201651 -0.87546456 0.28202358 2.9300487 6.8968277 2.0438032 -6.9246826 -3.910221 6.3996973 5.4600353 -2.176871 3.5597942 -5.4442563 -17.897926 9.227465 -7.2936544 -7.9598093 -6.2098207 -6.8159857 -5.942835 0.29527894 1.5626504 6.6661644 -5.130048 -5.1271343 -2.1632583 -1.7609136 -1.0830802 8.234824 10.1497345 3.0453537 -5.3408256 9.209629 -0.242781 1.3691298 -5.562336 -0.19658262 0.46760115 6.2813063 -5.2261686 -1.5303028 2.2208624 1.622084 -2.6646578 14.133817 5.5365 1.3263546 8.950895 2.9360948 8.206904 1.883342 -4.9178905 7.206801 -1.1963434 -3.0668654 3.2837684 -8.279684 0.94423693 7.0385547 -4.6889033 0.25952488 2.2070177 0.7226573 0.20495358 -2.8398185 3.6655803 2.3451357 -5.0272326 2.5917058 -1.5716827 -3.9081392 -12.129371 8.972021 1.960705 5.462005 -4.554652 -4.3616066 -1.4775084 5.4310093 2.0969849 -2.3832862 2.5367603 2.9351668 7.1217885 -1.3968196 -0.938056 0.9716532 -1.3457948 3.809994 1.0170493 -2.3841608 6.145147 -1.5273141 -0.53501797 0.13778505 2.657462 2.2403564 -9.84557 -0.17369732 3.9666893 1.6437284 -1.9309843 1.9358749 2.3452299 3.8863976 -8.602679 1.8503336 -1.5031042 -3.0276847 4.2262487 -4.149528 -2.792918 3.7401342 5.3047104 8.493311 7.0492935 2.063288 -7.257674 -5.246111 5.5016813 -9.919874 10.616102 4.711414 -7.139682 5.6283274 3.0148578 -0.584122 -6.0846276 9.709455 9.689758 -2.062468 2.8732827 -2.8291774 10.098483 5.916407 -8.517725 -0.042788222 2.4970484 3.2744565 17.942854 -4.3444934 -5.6136646 9.588122 -8.79184 2.3191376 5.271446 -1.5968513 -5.354028 2.4281967 1.7034626 4.114684 7.933232 7.4209456 13.34212 -2.1768687 -10.987865 2.400849 -5.586607 -0.37895048 3.6859822 -1.3567092 16.143787 4.6482854 -4.6885643 0.3372299 4.4064026 8.240924 4.3710303 -2.048039 -2.2471313 2.9468362 12.813852 9.317774 -2.4592178 -3.9830797 -3.558968 3.9255576 -5.017897 -0.22469549 4.05174 0.23495296 -1.7429879 -4.9545107 5.1620317 1.1908205 7.776851 7.1197557 2.161643 3.500495 -0.927998 4.7889185 3.8069355 1.9612821 2.7800295 -0.39773357 -2.2158692 -5.4457736 6.948917 7.463035 3.4240973 -1.24815 -1.5987035 -2.3778148 3.0060656 5.097256 -0.30655155 0.9806472 -2.8910844 -2.049244 -1.1026827 5.391792 -2.183824 -1.3022312 3.459571 -6.0244427 -3.7022963 1.3584753 -0.5153457 7.02972 -8.918534 -4.6901493 -5.63283 3.4699616 1.766434 4.183012 2.6778996 3.6338902 3.0931087 0.14082626 -0.34402037 -0.712351 8.644516 -0.6635646 -10.643056 -5.393259 -0.016522974 -3.8710933 2.525623 -3.4182374 4.271602 2.763925 2.6059003 -7.7777386 -3.4728138 1.0647902 2.8549168 5.8286304 -1.6792601 3.1284683 2.456584 2.663079 3.7032905 -10.656513 -4.810817 1.2236252 -0.99032223 -5.2314715 -0.24071786 -4.032939 -1.2215608 -3.0849552 6.429957 3.6884446 7.1817307 2.0208683 -1.8687398 -2.5095608 -0.64745176 6.9380593 11.049396 5.6898704 0.88785565 -2.5058596 6.0477405 -2.3268764 -6.1977468 -2.6761422 -2.7578156 2.6678772 10.70609 -6.7448435 -0.3710026 -2.5405817 10.673189 4.766748 7.23436 -3.963114 12.638347 -1.8712189 1.6660386 -7.914649 -0.72579074 0.14952743 7.68656 3.3184147	Gluconapoleiferin is a hydroxy-alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 4-hydroxy-6-[(sulfooxy)imino]hex-1-en-6-yl group at the anomeric sulfur. It is a hydroxy-alkenylglucosinolic acid and a secondary alcohol. It derives from a glucobrassicanapin. It is a conjugate acid of a gluconapoleiferin(1-).
1548967	-3.0841901 6.2969685 -0.41267937 -2.453268 2.940924 -5.548582 -10.616925 0.8878562 -6.9662695 4.3504133 7.7709947 -4.6370373 0.8254548 7.5614758 0.9926315 0.5600737 2.3459473 -0.93250465 -9.204694 5.8116527 -10.0765915 -0.0739478 0.8878776 -8.459344 -3.3149977 0.27337432 -0.2888344 7.807936 -0.21802975 -3.0322657 -2.1718829 -1.0842667 3.093268 3.7352803 -1.4975921 3.7134686 8.249363 2.0131457 -3.1077514 -0.15384424 -5.0835567 -0.53332037 1.569846 -3.5780249 -4.773888 -5.496122 7.8074307 -4.266609 -0.41965643 2.0369635 7.728817 3.6909826 5.2253914 -1.5079734 -1.9806284 -0.34180504 -0.69589573 -5.062267 -5.633189 -0.7647604 0.14015822 -0.13931216 1.0817429 2.549977 2.3092937 3.1214406 -0.04123868 -2.613823 1.8048115 2.995954 -2.5608778 6.086779 -0.5883784 3.2558813 -4.0892944 -1.2245417 -1.4362234 4.9965115 6.6748953 3.9206533 5.3262897 -1.5668458 1.7226514 -1.4279767 -0.70113856 -5.7501307 3.9628413 -1.1933569 11.445822 2.226756 -4.383379 -11.315915 2.0925074 0.87596524 1.6078503 2.598458 1.3420031 -0.4147535 -6.1899257 2.3614812 1.0983437 -0.78241205 -2.2999725 -3.6430144 -0.81238866 4.1585865 -0.08390203 -0.40599182 1.9455067 3.8310137 -3.802821 -6.4543257 -3.9719534 -2.161202 2.8838532 -4.41631 -0.04003358 1.899801 0.031007707 2.585982 3.7392225 -3.2582154 -6.335972 -1.7855176 5.0256457 -8.379225 6.784945 8.265133 1.3289192 1.9698106 7.148997 -2.2258084 -9.472903 4.7238164 4.571993 5.0060987 -3.2292013 -5.8932447 0.69799745 -0.064477965 -2.9446633 2.9275486 3.6264796 6.5404124 11.029649 -11.960517 -1.234054 3.1959105 -6.950805 4.209623 6.2744303 -7.885286 -9.402852 4.5595145 -1.0257142 -0.9777522 4.3341427 2.875939 1.428437 -5.171746 0.6845494 -1.0067598 -3.4411008 -3.6589646 1.6214256 -1.5501237 10.784477 2.2781267 -3.6776369 -3.813683 -1.6694701 -0.8034733 7.248278 -0.31867966 6.473706 -7.805258 7.562291 -0.69261277 -8.520394 -2.5370555 10.586812 1.403976 -3.5339398 -2.425623 7.214697 1.3895485 -8.385109 2.7192419 1.3266081 3.108913 9.959096 1.5329051 -1.9373305 -5.9404035 -3.7850266 -2.4927177 3.168034 -0.619354 -1.8338056 2.7990036 1.9095187 -6.1941233 3.329041 2.9544275 0.5838463 0.6822466 -2.8824115 -2.0507197 6.8801503 3.923841 -3.3082604 5.9369435 1.20499 2.6259897 4.771695 2.9838312 -5.8695974 5.6677656 -2.146046 -4.101591 6.0415897 -9.168073 -7.4131207 -5.5380535 -9.25186 -0.061748013 4.5731535 -0.2915824 1.7420543 0.24360183 3.1721644 12.961634 3.1390743 -2.890718 -0.18441163 0.57352394 -2.5455742 2.8166158 1.4016569 0.36738396 0.502971 -1.9712613 -0.83399796 3.1166594 0.5764129 -1.7131112 3.6872554 1.4091902 -8.196705 3.3993423 0.7962755 9.789579 9.26558 -0.70704114 -8.316507 -0.2845297 3.3581831 -7.3443627 0.68009007 -3.3053374 -2.048597 1.5422165 -4.6707687 0.06799274 -5.047495 -2.9529862 -1.486114 0.19865991 2.472874 3.617799 3.8909183 -3.7551105 2.0038507 6.249018 15.683852 -5.789003 3.5644007 4.085072 -0.7384906 -1.4647008 -9.02856 -7.2459574 -10.578059 7.271305 6.3715725 -1.2901736 1.1358508 -4.7682133 2.6849604 1.8240346 4.3004804 4.9925013 7.7129135 -5.942334 2.8762808 -7.245443 -0.23784772 5.471054 2.4333136 4.213584	(S)-fluoxetine(1+) is an organic cation resulting from the protonation of the amino group of (S)-fluoxetine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-fluoxetine. It is an enantiomer of a (R)-fluoxetine(1+).
440929	-4.6795096 1.2145141 -2.9448686 0.17511141 1.1231929 -8.720268 -9.89732 0.25382626 0.3902105 0.7814355 10.17668 -10.704089 -1.6319506 19.031546 10.10641 -1.4744887 7.65406 1.2985821 -15.371969 8.150884 -0.92600155 -6.6567373 -3.2415793 -4.110262 -0.4595176 -0.17385437 -5.4908657 12.189186 0.26844743 -2.7044482 4.473822 -4.6706405 8.238431 4.4277887 1.7631363 4.1523185 -0.6761575 5.6062083 1.1219143 -6.598454 -3.2403052 4.299932 -0.9849745 -6.665067 7.494496 -6.4696336 11.301059 -9.735207 2.79349 3.4137063 6.78603 -6.2188563 7.804959 6.752269 -0.6977259 2.9890249 -10.096156 -3.729639 -6.349205 -2.8711398 -0.17676201 -3.0180366 -6.83893 6.192535 -0.8648721 -2.8313992 2.0574028 1.5570946 -1.3836236 2.7441075 1.720788 -3.4778938 0.67052555 -0.4334334 -1.6334678 -2.726459 -10.1761055 16.24897 11.601496 8.275282 1.188497 -5.073178 0.41889834 1.4675667 0.6124016 -1.1689491 -1.1096132 -8.277918 14.844206 -3.672788 -4.442587 -6.5243025 -0.32904935 -2.9877408 -0.1826369 3.104903 1.0543776 1.9236104 -3.736528 -0.52923346 -0.004431367 -11.602555 -9.570519 -4.726269 5.620479 4.750219 2.4495575 -8.860029 5.68824 1.7477485 -3.6228044 -0.07069887 -5.7733626 -0.93636525 13.207929 -4.7377505 -0.60952944 -0.2726344 5.6322856 9.069044 7.161114 -0.97116506 -3.615806 2.659554 11.607533 -14.895306 9.010892 8.6107645 -5.361425 4.125867 1.9374635 2.2733498 -11.408922 1.4475142 15.189806 9.292556 -0.32198042 -6.080893 2.8112867 11.27912 -4.6496844 -0.9000752 -0.2332817 5.099943 7.954775 -7.104744 -1.1603664 -1.704232 -9.1143 -0.061728105 7.1946 -2.6354916 -17.365168 2.895634 -1.8961728 3.5200126 7.606186 -2.6357775 1.8349168 -10.072002 -5.4320955 0.71885264 -2.027688 -4.812275 11.148771 -4.3780236 10.873734 6.5916023 -3.1307166 -6.0486436 0.8947114 3.5430017 8.071684 -2.5191166 1.5410017 -0.4069629 3.5100513 3.9727352 -5.1135445 3.5686026 3.3845005 -0.40183854 -9.940968 -6.554748 5.262126 -3.1351595 -8.118162 4.0108232 0.7123865 2.3983881 7.9852843 -5.300273 0.27758682 2.1143892 -5.4932218 -2.5441499 6.461007 -4.3271365 -0.9420553 -1.2738531 6.0983276 -6.9272738 3.2991803 3.8502421 1.5476154 1.594899 -2.1401634 -2.2760928 5.286317 2.5636716 -2.39191 6.05453 1.4748383 -3.7676768 7.3526177 3.8266778 0.66337097 4.346653 -5.4594984 -1.35518 7.501849 -10.970293 -8.025248 -6.2974677 -4.6469593 -5.1669655 8.183285 -4.764582 4.3876247 -5.973797 5.3980265 8.533322 6.144104 -2.1501775 -1.4733824 1.0311073 -4.7507153 3.0649176 -2.8064833 -2.9912121 1.4618559 -11.864297 -9.246238 0.99745893 1.5897646 -2.0412364 7.4042864 1.7226834 -7.585474 -0.79146546 2.7287562 8.24891 10.609683 2.1586063 -5.7033515 -0.8561645 3.5478184 -6.4104023 0.15669155 -11.845892 -1.7410742 -8.295782 -6.645653 6.8964257 -10.153884 0.57694495 -6.5301986 2.8658946 0.7945562 7.226787 3.830727 -7.2342825 3.458792 12.933564 13.627051 -6.2603793 4.7567067 8.626019 -0.48077512 -2.1895795 -14.735282 -7.162515 -10.078499 11.054001 7.516768 -6.928598 4.8400097 -1.6976714 8.098044 -0.31965423 1.8713706 3.0740185 10.172194 -4.5542097 6.0161223 -6.482781 -1.7170191 -2.637161 3.1763296 7.848226	Macarpine is a benzophenanthridine alkaloid that is sanguinarine bearing two methoxy substituents. It is a benzophenanthridine alkaloid and an organic cation. It derives from a hydride of a sanguinarine.
133145	-2.1516612 3.5552127 0.37921062 -4.598036 1.5170966 -6.877721 -6.087106 3.726962 -4.812901 3.1581657 5.5801463 -7.108859 2.284607 6.4226627 3.949745 -3.1231992 2.7062936 2.7623727 -8.146622 3.5108688 -4.657665 -3.0278742 0.1601581 -9.26183 0.24472968 1.8297086 0.19378269 8.731074 -3.9470477 -3.7467206 -1.477287 -3.0645247 2.4828386 3.1642752 -0.05552136 4.891219 1.4477638 5.063493 -0.55012184 2.218893 -2.8989224 -0.1849245 2.6288323 -4.9719834 -4.2538958 -3.7042434 5.814324 -2.935399 -0.8503151 4.763405 6.453095 0.9968132 3.3106754 4.0294123 -1.5269741 -1.3915515 -2.799359 -4.99389 -3.1815467 -0.46421045 -2.7919042 -3.4888308 -1.4730034 5.21969 1.6162913 0.078994006 -1.4385996 -0.513112 1.4815781 2.2445076 0.6406131 2.180993 -2.4651818 3.1980386 -2.128567 -2.5853436 -4.4456935 6.8751097 4.525992 6.3988166 -0.15821636 -4.194478 1.2927852 0.37659615 -0.32604688 -1.280017 1.2481389 -1.9462298 9.014148 -2.754797 -0.63202935 -1.9402754 2.161329 0.4240474 1.8275129 0.500687 0.80314773 0.1132835 -4.436268 0.7978289 -0.119234 -2.4780552 -5.617458 -3.9117014 0.5916258 3.1905313 1.2094437 -6.0612917 3.3783536 2.587339 -3.1619918 -2.5769944 -7.6365895 -1.6127578 5.062395 -3.3943396 4.550215 1.0997444 1.1338087 6.37216 4.552232 0.70255774 -5.897011 -1.2304993 7.696606 -9.871614 4.660245 7.058729 -0.12357673 1.8423339 7.077517 -0.68177485 -6.9399676 1.5446916 7.4249325 2.8450556 -1.7522224 -2.7038329 6.116717 4.1856227 -4.691622 0.75882137 -0.4932689 4.436344 10.395905 -10.604378 -1.9318016 2.4378505 -7.322709 4.0052133 8.891167 -4.481873 -12.039352 1.8917398 -3.955762 3.0874574 4.8360515 2.7687628 5.319497 -7.0568733 -6.11867 0.90638846 -2.871664 -4.8086934 7.818146 -2.150232 9.134874 5.3792753 -3.4786055 -0.6301228 1.3691534 1.7566253 4.893864 0.12923849 2.2852077 -3.6958673 7.9227304 1.4666457 -9.57836 -4.0002465 8.361438 -0.66602075 -7.3340673 -1.5174098 6.7184296 1.200554 -6.5980754 3.2238665 -0.7890382 3.5434887 6.3380704 1.3972554 -0.49435627 -2.9851387 -5.1558185 -0.5507405 2.6478987 1.8106235 1.3141698 -0.990862 -2.1887248 -7.451356 3.0015278 3.1436937 0.13370745 -2.243797 -0.23080477 -0.3117932 5.185775 3.2324324 -2.314941 5.5092397 2.8453722 -2.7441213 3.700347 -0.6052221 -5.3611746 1.9285997 2.6453304 -3.9166234 2.2733595 -4.618495 -6.9761443 0.1790106 -10.836012 1.3507394 5.0871844 -0.50089115 -2.3384068 -2.3143363 2.227436 7.6408553 -0.853703 -4.2206244 -1.6549172 1.0625557 1.1175308 0.2581741 0.31027168 -0.1470764 0.14033762 -3.964393 -1.8787726 -0.83177626 0.96005994 -2.4694548 2.8177483 -0.9209051 -4.0198913 3.935424 2.7272975 5.320809 2.6017222 -0.693949 -3.614535 -1.1418772 4.655628 -5.7720995 -1.3017449 -6.6093645 -0.40179223 -5.3879366 -4.923251 2.2822099 -3.5378878 -0.55621076 -1.6414862 -0.7920842 2.2193878 2.7989237 -0.32436353 -2.368571 2.535215 7.549893 8.383278 -0.683584 1.552769 3.733467 1.5637577 -1.2166786 -7.907426 -6.0670886 -5.880675 4.141553 6.553753 -1.4916161 5.6844025 -1.1630597 6.8827577 0.23802873 3.8894382 2.413735 6.225702 -1.6522352 2.8369153 -4.341796 2.9842598 -1.1658808 2.2353287 6.1771502	1-(4'-hydroxy-3'-methoxyphenyl)-7-phenyl-3-heptanone is a ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a phenyl group at position 7. Isolated from in Alpinia oxyphylla, it exhibits antineoplastic and inhibitory activities against COX-1, COX-2 and NO synthase. It has a role as a metabolite, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an antineoplastic agent. It is a monomethoxybenzene, a member of phenols and a ketone.
152153	0.9498397 5.643954 0.9083123 -1.3749521 -0.5571964 -6.368139 0.51558894 2.6522164 0.47665808 2.678869 3.3938692 -3.6203554 -0.6807506 0.68585813 -0.57911843 -0.4205328 1.526523 -0.116968974 -7.6310363 4.2870502 -3.9852502 -5.3041615 -4.0380244 -2.780008 -3.7052073 1.148901 1.0749003 3.2988684 -1.9788018 -2.4571915 -0.74719226 -0.95489573 0.21359733 2.2432442 3.8871932 3.3534575 -0.2748702 3.9657314 -1.4618927 1.568394 -2.626382 0.6933319 -1.0057399 -2.073257 -3.7499337 1.1756476 1.4076662 0.3698876 -1.5373561 2.2181945 3.7981741 0.5289932 1.9452543 2.0450275 3.6600173 -0.7311308 0.21900904 0.5364017 -2.1980045 -2.714505 0.024074987 -3.290014 3.5401983 4.850487 -1.1777005 1.0819619 1.5814593 0.26798758 1.4733485 1.2489055 0.48431888 3.447904 -3.6156075 1.5825769 -0.28416216 -0.20863187 -3.4550724 2.3489645 0.48161274 1.9395778 -1.7354028 -2.4077675 -0.8288696 0.47785822 -0.012649611 -1.4673315 3.7913387 2.4577672 5.4351974 -0.85764945 -0.7143553 -0.8857802 1.1164663 0.73691136 -0.59625244 2.2415872 3.3249774 -0.8110739 0.4675296 0.37833804 3.7408102 1.9196699 -4.050491 -3.1726072 -1.3533207 -2.0733519 -1.5935757 1.3680625 1.6295134 3.180224 -2.7312753 -2.4298182 -1.8784266 0.23386142 2.9630158 -1.2201076 -1.3494363 0.6502733 1.3673899 2.5015574 2.9380293 1.4323914 -7.0701685 0.00030365586 0.89434105 -3.1364741 4.8871036 4.9824457 -0.7538022 2.8281624 3.4161181 1.8868659 -4.090687 4.1038823 6.305868 -0.0633513 2.5495844 0.40351588 7.4857492 1.783034 -1.4165816 0.26304868 -0.56781 3.0942848 6.304116 -6.646986 -1.4482876 5.2563376 -3.0233169 2.1514072 3.0993614 0.78260225 -5.1626954 -0.23073229 0.044325113 2.4195168 5.63992 4.9240975 5.4110413 -1.4109046 -4.158126 0.8708674 -4.0364285 -1.8797317 1.01222 -1.7107797 7.1624146 0.53679436 -3.365121 0.9622952 1.6833756 4.502242 3.0798178 -1.2646228 -1.89896 -1.0082787 7.149186 4.2552166 -0.7496052 -2.7329102 -0.51689243 -0.6031897 -3.6112258 0.68023705 3.2801225 0.7120817 1.464556 -0.3801797 1.1627301 0.65165484 2.8717043 4.7308664 1.6820182 -1.8642174 -0.34215736 2.2147355 2.7362266 0.92776936 -2.4549348 -1.2118067 -3.2403107 -1.1036564 3.7449734 2.6439683 2.5482507 0.61808914 -0.67982453 1.5337026 2.113041 3.916077 1.922367 -0.35333028 -0.5688106 -0.6546397 -0.078851305 1.1934891 -2.9617655 1.3244668 5.114346 -0.9487511 -2.528697 0.692552 -0.82944995 3.5021136 -3.8124697 -1.7564782 -1.9166646 2.2520442 -1.8169367 0.74369776 1.230763 2.3660295 -1.9662734 0.1933409 -0.2939136 -1.2397327 2.7900043 -1.2508258 -2.964177 -1.7652683 0.026234284 0.53514284 0.45438957 -0.699037 4.3185787 -0.7783692 -2.1508954 -0.8647147 0.4526492 0.43098566 2.5400338 0.9111028 -0.52577364 0.516472 0.10019234 -0.7629156 0.32811046 -4.054365 -0.6362745 1.3003968 -0.2859391 -2.9708457 0.4950943 -0.77338374 2.0742414 -0.736555 2.4319534 -1.0619531 1.4354007 -3.7770863 0.26171273 1.703874 0.5529181 -2.7875433 5.644086 5.0783525 -1.8276026 -5.2392826 0.14779758 0.6693444 0.69699013 -1.2921802 -2.2543454 -0.010936506 3.2930298 -3.199971 0.68300486 -0.14421818 2.9049497 0.09666391 2.8404768 -2.4824755 3.4276586 -2.699685 0.17056942 -3.425799 -1.90592 1.3476676 3.6540685 2.985482	D-erythrulose 1-phosphate is the D-enantiomer of 2-dehydroerythrose 1-phosphate. It derives from a D-erythrulose. It is a conjugate acid of a D-erythrulose 1-phosphate(2-). It is an enantiomer of a L-erythrulose 1-phosphate.
135916113	-1.4365807 7.668032 -1.0079379 -5.3282332 0.62365454 -10.616424 -5.2182 7.9312954 -1.4354444 2.2775583 4.539946 -8.823589 2.148338 7.1926317 1.0799555 -4.9617653 1.7767456 2.5092359 -12.209631 4.747816 -9.242514 -7.199532 -4.787409 -10.904652 -1.9122951 1.2920723 1.992719 8.13953 -4.2667313 -7.653864 -3.1440916 -5.3516684 4.581278 6.6106105 4.5577016 6.490299 1.7398565 5.4953747 0.2157558 5.6899686 -1.4376267 -1.1901429 0.33218005 -4.596496 -6.8869734 -1.0576073 5.43302 0.012671769 -2.5053635 4.581655 9.084465 0.7565284 3.7765253 7.503741 1.9284732 -4.4171405 1.1536409 -7.834391 -5.452253 -1.0503246 -2.2437782 -0.572865 1.9371985 2.4897873 -3.9285526 4.1009574 0.02704639 2.9863622 1.2478808 1.4559118 2.0988886 4.172499 -7.4346833 -2.0663326 -6.1509323 -1.1011859 -6.870353 3.901042 5.8887644 9.786728 -2.3537157 -8.080123 1.3809344 3.1688566 -1.0154178 -1.0865326 2.5673363 3.8340778 4.049241 -1.9048305 -3.1554227 -0.29632735 -1.0847317 2.0230658 -2.364076 1.625307 1.7313948 -2.515269 -7.486701 0.15820979 -0.68525857 -1.8715757 -9.222716 -5.251531 3.488819 -1.5820765 3.5638306 -5.115907 0.7378879 5.0657654 -4.537979 -5.744428 -7.4840508 -1.9345506 9.314909 -4.9003243 8.765186 1.4016883 4.458814 9.733046 6.734948 -3.1751697 -9.950624 -3.1047451 8.073883 -6.9897723 11.077559 8.78488 0.8697414 5.458898 11.970449 0.14236212 -11.246414 5.7065263 11.854985 2.367703 -0.85086936 -5.1035843 11.617207 8.040458 -1.8685783 -3.9319215 1.4010848 9.8585825 12.081666 -7.5739226 -1.2357892 5.7865043 -9.837418 2.9374232 8.129044 -0.6998905 -16.961494 -1.2077721 -2.765058 -1.3086932 10.903778 1.7958478 4.6186438 -8.388312 -6.810701 1.8768314 -5.8891835 -8.509314 7.039232 -10.924694 11.330532 5.59252 -4.936213 -0.56020194 -2.0030968 0.07585842 6.601596 -2.2716177 3.5536637 -4.541796 7.9994035 3.8428807 -3.8908496 -5.535701 11.316395 -2.9662168 -4.81904 -0.43072963 8.590525 -2.5896742 -7.1694183 5.0808682 2.0976157 2.0285206 14.674062 4.7890472 -1.5866932 -2.93237 -9.693941 1.0351152 2.7986507 1.1227679 -0.9990011 -4.4303737 -3.5077431 -11.55891 4.3054867 5.85293 -0.48544446 1.5243121 4.3365936 -0.97042024 9.203703 5.506043 -1.7961563 8.321823 3.7198944 1.4265013 8.333225 2.526613 -5.7410493 2.5097213 -0.5209307 -2.4302697 1.3911945 -9.117066 -9.543578 0.14117408 -13.314272 -1.3154855 5.1935506 -4.921339 -0.99246544 -4.0663085 -1.4566711 7.7127805 -3.8189013 -3.8951197 0.020779505 1.1884876 5.3420143 -1.0389985 4.061391 2.4991243 6.0188174 -6.855173 -5.7430224 -2.0544953 2.371735 -5.7689137 5.0718646 2.3123825 -3.0783644 4.1723294 8.604353 5.610138 1.8697883 3.6548398 -6.7884474 1.376755 8.277213 -9.748535 2.1815817 -8.081621 1.1485159 -6.935828 -5.423807 3.6982367 -5.7681103 1.9072003 0.60397136 2.0353518 4.761265 0.61884445 -0.1420815 2.3928096 4.8822985 11.055819 11.847802 -3.817617 5.916786 2.3557658 -2.980339 -2.7726185 -7.187923 -7.1381135 -5.5930734 4.0475264 7.0599284 -5.1248393 3.4201903 -0.38397917 6.3011827 -4.2379313 8.422755 1.0390924 9.102371 -4.6137624 -0.3554673 -6.178762 1.3693862 0.23397452 4.4822288 5.1288524	Pemetrexed(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of pemetrexed. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a pemetrexed.
52929757	4.769625 11.711598 2.0966244 -5.723833 -0.32410768 -8.178141 -4.7923956 4.7543645 -6.321851 7.3713045 12.206381 -6.7025447 3.186208 0.7104696 0.611027 -3.5512977 4.3377914 6.4731636 -14.399496 3.610028 -4.0387726 -3.9429612 -1.6415489 -10.1347 -7.1088033 5.0768056 1.2452012 11.44258 -6.1638083 -6.8997602 0.10591721 -4.850495 -3.6609912 5.838805 13.405079 7.6784286 -0.64033484 12.125559 -1.4964175 4.430245 -0.8334769 -6.863348 -3.3544786 -4.492316 -10.874377 2.7766042 0.41054553 2.7887557 -2.6005423 5.3242316 10.425479 5.330402 7.9026775 6.5314007 5.731752 -6.8262005 -0.38381928 0.5639363 -1.7901883 -6.0630126 0.47546515 -11.837292 2.4131756 15.458191 3.4531357 1.5593956 2.2532387 -2.2078097 6.999873 -5.268461 2.7024884 0.23318464 -7.6911583 4.5192194 -1.6087446 3.5324304 -5.525391 9.625075 4.196025 3.79316 -5.083131 -0.6208741 1.9056056 9.071088 1.1711063 -1.2925916 3.5756526 2.9853866 14.122692 -8.885987 1.3777628 3.1523106 8.189071 -2.8150084 -2.2903 -0.09746076 3.6425056 -0.7586766 5.383771 4.6826816 6.930429 3.651833 -7.3996944 -2.5443156 -8.953675 3.6537304 0.15531439 0.6412822 4.8806005 9.503274 -5.854125 0.26220635 -11.390156 -3.4228485 1.3292619 1.7753749 -7.479064 5.9414105 7.451841 8.921708 14.53978 1.8622484 -3.9093482 0.35012123 8.374424 -18.639685 11.07473 15.089451 -3.5958846 11.904905 11.498967 -5.8972473 -6.53581 5.618994 12.039118 -3.9281776 4.9929895 1.4597236 15.078047 4.863862 -4.522509 -0.123521924 0.69287074 5.524381 12.92878 -18.229876 -3.9085455 13.283402 -10.704985 1.2021097 2.855962 -0.39614102 -12.503294 2.3460093 -3.6192186 4.241012 5.427236 12.630673 17.761662 -4.340932 -12.986714 4.7919 -5.7786016 -6.390312 9.817949 -0.4658562 8.2155285 9.569389 -6.781444 6.463015 4.2492747 10.191917 1.0767901 1.514183 -2.160112 0.9312207 16.107828 5.0258484 -7.3210354 -7.8006773 -0.22266454 2.0623724 -6.123595 0.6065517 8.994649 3.6911879 -1.403933 -0.9520556 4.9220476 6.6276326 2.2889369 14.066533 1.1557082 -2.1850476 1.9169359 5.0060043 6.5208693 5.1355195 2.957131 2.1261234 -4.8902493 -0.0021830872 5.064854 2.844271 4.5372653 -4.392604 0.30254233 -2.491191 3.0659378 1.6781642 -3.2200847 1.3637542 5.741514 -9.372759 1.6456703 -1.8473781 -1.7135683 -3.856401 11.179645 -4.3040414 -5.5390854 8.272453 -5.8978004 6.263977 -18.511757 2.3535123 -8.227561 0.6656904 -5.5700474 5.200692 4.6644683 3.9021158 -2.9218247 -5.76188 1.9876258 -0.45416504 13.096073 -3.150392 -8.559025 -5.6617866 -1.4165968 -0.81673276 2.9834285 -3.6903932 4.356146 3.9119844 -2.5772743 -1.065407 -2.5377254 11.2255335 8.601882 1.1858063 -0.85095954 1.459834 3.4225655 -4.423515 8.539365 -7.691419 -8.045784 -3.620922 3.9987884 -5.9209566 -2.3604105 -4.948269 5.615539 0.24997634 5.3995647 -5.4704227 8.416885 -5.042688 -4.261053 -1.2397205 1.0771041 -0.5470718 2.7924185 15.938699 -3.0061493 -4.689091 8.2269 -3.3677316 -4.4353504 2.4879968 -5.3426547 0.6254996 9.634752 4.5291467 2.65832 -5.1618657 7.6400776 6.2351756 6.868294 0.04312816 7.873506 -2.719251 5.0444283 -4.406542 1.3434341 1.7344373 3.313894 4.8125896	1-(gamma-linolenoyl)-sn-glycero-3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as gamma-linolenoyl (6Z,9Z,12Z-octadecatrienoyl). It derives from a gamma-linolenic acid. It is a conjugate acid of a gamma-linolenoyl-sn-glycero-3-phosphate(2-).
8468	-2.5220683 1.8496184 -1.2278606 -1.2734085 -0.4182268 -4.7927938 -2.5502331 0.7869278 -0.6808756 0.9097322 3.465767 -4.128545 0.65472245 4.8777285 3.5235453 0.10424797 2.292969 0.4296203 -5.66813 3.8233328 -1.4242398 -2.460304 1.1025821 -4.052048 0.4436322 -0.7088397 -0.7755679 4.39956 -1.4273353 -1.9985816 0.4648455 -1.1907972 2.464211 3.1785772 0.16626239 3.2313552 0.7061225 1.4301095 0.67453605 0.1149262 -1.3676778 2.7224932 -0.2684845 -3.4713247 0.6676692 -2.3110147 3.8137865 -2.1604915 0.13900907 3.3145432 3.8073394 -0.6986441 1.5491236 2.2173357 0.0846943 0.38988283 -2.8886337 -2.276902 -1.5214967 -0.8425507 -1.1845237 -1.8313146 -1.1503476 1.8978894 -1.1513741 -0.6279739 0.7585909 0.24302825 -0.2884385 2.183931 1.8890661 0.34857175 -0.8435397 0.8198136 -1.6831089 -2.1018932 -4.2092385 3.829794 3.5236921 3.871273 0.26274687 -3.0149908 -0.23434018 -0.0973017 0.6673425 -1.5114781 -1.5276729 -1.3553663 4.5211782 -0.8449545 -1.2779174 -2.6017346 0.66970813 1.2818367 1.7520472 0.9709089 1.4162043 -0.7447119 -2.756584 -0.73235357 -0.29579508 -3.4067144 -3.6767416 -1.723337 1.6841757 0.9433569 -0.8239606 -3.3186393 0.75283307 0.579193 -1.2428048 -1.5767549 -2.4474483 -0.94641733 3.5635192 -1.7485943 2.074764 0.82181 0.5253204 2.675301 1.5860666 -0.21900485 -2.0741854 -0.91049457 3.6564384 -3.2174168 3.221419 2.8984077 -2.2181995 1.1502714 1.7217638 1.585905 -5.1208262 0.68304765 4.1979203 2.7988493 -1.2235656 -1.4444447 3.1185546 3.6518526 -2.1919467 -0.71650815 -1.415361 1.2991209 5.255865 -4.9052205 -1.4106985 0.7531058 -2.8859942 1.9677223 3.807552 -2.1113272 -6.4488244 1.7760465 -0.441521 1.9495854 3.8182175 0.13312818 1.1822895 -3.633256 -2.619962 -0.561943 -0.71971846 -1.1675394 4.0375423 -2.6593735 5.7927117 2.8899915 -2.7200687 -1.9291401 1.0740502 0.37319636 3.2455463 -0.4395372 1.4472516 -0.7701882 2.9933584 2.1349297 -2.7198348 0.30972582 3.2727578 -1.2485608 -4.280388 -1.0441195 2.1756792 -0.79101133 -3.638182 1.2607738 -0.13247916 1.1887194 2.6104093 -1.1320592 1.185605 -0.2537382 -3.3738222 -0.21674472 2.719459 -1.3091311 0.048867673 -1.0939626 -0.26838487 -3.283133 1.1087073 2.6068845 -0.3824816 0.099121355 0.68473303 -0.78688675 3.0950336 2.3773885 -1.0976682 3.149632 0.26146322 -0.97075886 3.1313536 0.1102742 -1.7398283 1.8152974 1.4518237 -1.7649796 1.8070052 -2.5505662 -4.0850654 0.31871688 -3.810492 -0.510949 2.4936867 0.38517404 0.086860135 -1.8322945 1.8182201 5.353839 -0.4776182 -1.9160981 -1.1936462 0.5793154 -1.3762283 0.40101573 -0.7519797 -1.2202362 0.077301815 -1.629229 -1.7473345 0.28529263 -0.10344592 -2.1753457 1.9542601 0.05313397 -1.9146872 0.89134884 1.3534615 3.0006928 1.983608 0.20405278 -2.1408617 -0.15923649 1.1098423 -2.8136044 0.7978767 -2.560079 -1.2262288 -2.7614093 -2.7769313 1.4722073 -3.3869886 -0.44928256 -0.3022765 0.75306326 0.19685355 1.5078826 0.9719829 -1.2234122 0.9774503 5.084984 4.6417656 -1.9161229 1.5471714 2.5195117 0.7911292 -0.0020527728 -4.620369 -2.5239315 -2.211511 2.888174 2.841828 -2.6197417 2.5246937 -0.18106851 2.5795162 -0.2609294 1.5480103 0.21473141 3.7791169 -1.6898726 0.74711204 -2.5339723 0.8157104 -1.4134814 2.314647 3.6669538	Vanillic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a monohydroxybenzoic acid and a methoxybenzoic acid. It is a conjugate acid of a vanillate.
124604	-0.16130227 3.4190528 1.4153398 -2.667158 -0.7930269 -3.473433 -2.0649204 1.514983 -1.8622656 1.3838404 2.7164388 -4.923616 -0.935781 0.85064644 -0.53811616 -0.7340206 -0.61810225 -0.7981046 -5.495632 1.394472 -3.5717182 -3.0981162 -0.77501434 -3.98522 -1.0604722 1.9379196 0.7462495 2.1480181 -1.7055788 -4.0980005 0.8417382 -2.6348228 -1.5425233 2.873871 3.3850064 2.7211978 -1.8554003 3.9727788 -1.9310652 1.9065965 -1.8016782 -2.133915 -0.49961805 -1.5191581 -3.0384424 0.81781256 -0.36115605 2.4719217 -0.43170035 4.497556 2.6127224 0.85150766 1.985471 1.9602772 1.721415 -0.94066316 2.4534795 0.96153724 -1.0607555 -1.8628109 -0.39071664 -4.478787 3.0923443 4.7458224 0.40841487 0.1100172 1.6560771 -0.49897486 -0.8251148 0.27748433 0.16642022 1.4235029 -2.2784672 1.0611169 -1.7227038 0.32886928 -1.1115987 2.5185697 0.59386766 0.38989875 -2.653272 -1.3559906 0.4688698 2.3607166 1.7149959 -2.1076775 2.8467555 1.8530735 5.3569283 -0.76109385 0.479536 -0.7853613 0.4591487 -0.033126004 1.7824308 2.67628 -0.09059294 1.1680112 0.01937157 0.98381376 2.202521 1.0370492 -2.6690185 -2.063751 -0.75344425 -0.3030243 -1.569453 3.2578602 -0.029669315 2.0105236 -1.9809837 -1.134946 -2.9044476 -1.537889 1.7635785 -1.3846264 -2.0056856 2.164082 2.4435787 3.083683 2.8310142 2.37082 -3.5824842 0.017975513 0.48040134 -2.5341349 2.9085214 4.66003 -1.423603 1.6292453 3.1710134 0.6662155 -2.733261 2.3063 3.8202112 -0.9945636 -0.33754668 0.71644706 6.6752095 0.06542717 -2.9032395 -0.16914174 0.33938375 2.2664008 4.654981 -5.053715 -0.9902236 2.8693998 -2.0035338 1.5895088 0.3217922 0.27244562 -4.8825297 1.8325555 -0.07028019 0.42654514 2.8977952 3.6237702 5.1814804 -1.0220898 -3.3942804 0.13353957 -1.7182353 -2.6684368 1.934945 0.44896367 4.4547076 0.68205243 -1.2753967 3.3248994 1.1926069 4.878479 0.5975669 -0.7328215 -2.1345854 0.6998372 5.6508436 4.7071853 -3.3714573 -5.0760145 -1.1318305 -0.57245266 -3.2770555 2.002594 2.8342144 0.33956742 0.6092876 0.23417376 2.5503874 2.595546 1.2115271 4.170315 -0.8700538 -0.61761856 1.1466668 1.3609495 1.0755316 1.9011396 0.37868488 -0.1686015 -0.06410241 0.88912207 1.9588605 1.6185102 1.9603988 -1.3164303 -1.2494001 -0.22581992 0.39412946 0.970237 1.157738 -0.5487924 0.6661124 -0.8847066 -0.78805965 1.6363292 -2.0388103 -0.1342588 3.0617118 -2.322942 -1.1856395 1.0076487 -0.2419749 2.8225129 -5.1624184 -0.0670329 -2.236063 1.360696 -2.4575334 2.1795728 0.78341836 0.6587486 -1.276439 -0.83590335 1.9592062 -1.6823158 2.8082893 0.4598172 -3.1482317 -1.1643027 -0.46052453 -0.8775963 1.439261 -1.0429943 4.0515647 1.2672687 -1.0508993 -1.102689 -1.4442805 1.9323635 2.9752243 0.9407325 -0.07371637 2.265821 0.95708114 -2.13646 1.9109344 -1.9188744 -2.1337984 0.38754934 1.2625542 -1.9192898 -0.3664868 -0.85135645 1.4902264 1.248128 1.4088336 -1.0008392 3.5460708 -1.8296165 1.0831832 -1.1803029 -2.0797827 -0.49107575 3.5449493 4.2219453 -1.1817814 -2.0114567 2.0184426 0.023890153 -1.5629057 0.8401853 0.22013383 0.42314604 4.900413 0.16012101 -0.75554746 -0.062219962 3.738215 1.6116456 2.6714869 -0.027521119 4.679722 -3.3973527 -0.03370747 -5.011707 -1.0089473 0.17254324 1.4106321 2.3779771	Heptane-1,2,3-triol is a triol comprising heptane substituted with hydroxy groups at C-1, -2 and -3. It derives from a hydride of a heptane.
86289817	-0.17573453 2.8930314 -0.5493994 -3.71983 -0.54760104 -4.345274 -0.47872645 2.549857 -2.2779384 1.2710987 1.238605 -6.110961 -0.9962983 -0.38089898 -0.8045865 -1.3601432 -0.8339267 0.09497857 -5.898393 1.8287023 -4.1353087 -4.15985 -0.5779649 -6.1547003 -2.0053453 2.022099 1.3605735 4.549254 -2.6719728 -3.5711408 0.42380136 -2.4674156 -1.4100863 4.1442113 3.632954 4.1570573 -2.1328192 5.4965024 -2.1391904 3.9518332 -2.1454597 -1.9349312 -0.8893236 -1.0151968 -5.4925485 0.12865852 -0.712466 1.84212 -0.13409886 4.9620323 3.1783202 2.1198127 2.2506351 2.4023726 2.1791933 -1.769848 2.2794206 0.78271484 0.4570982 -2.6173506 -0.26683277 -6.5255394 3.3514192 6.13132 0.6836107 0.4227119 2.1982708 -0.22477114 0.54340297 -0.124213785 0.98121226 2.0541894 -3.4448295 2.4675136 -2.0551932 -0.17622703 -1.4700341 2.941325 1.3504949 2.5142949 -4.2929482 -1.3682659 0.15212369 3.2096841 2.0419972 -3.3988135 1.8919466 2.1787577 6.4372406 -1.4298805 -0.48992825 1.1137062 1.1821036 0.19827905 0.4392771 1.6449026 -0.64394265 -0.38655055 0.04678835 1.9796431 2.8111002 0.97379404 -3.460365 -2.980569 -1.9651332 1.0378102 -2.678636 2.5755835 -0.17446762 3.5697234 -2.9502823 -0.46812066 -4.538283 -0.6110407 0.55069983 -1.4645339 -0.6866646 3.2736318 2.0243826 4.257677 3.3566208 2.4034586 -3.8139746 -0.30505517 0.12991735 -4.330291 4.2381806 6.1859546 -2.6905804 1.022633 5.7323337 -1.469522 -3.4256 1.6372712 3.348932 -2.3394608 -0.24321418 1.5372953 8.465923 -1.0045378 -3.8028767 -0.41569617 -0.8813304 3.6022916 5.5814857 -7.695678 -1.7059114 3.5607817 -3.0607939 1.2846034 0.88239676 -1.3177824 -5.579027 2.5987766 -0.7864346 1.1028551 4.2385697 5.0541725 5.7733874 -0.5921253 -4.9224577 1.1355631 -1.4191666 -4.0858555 2.0801208 -0.9370438 5.3344746 2.6772907 -1.8322309 2.4549346 0.3810313 4.989932 0.76751626 0.215325 -1.7315353 -0.44740766 6.872031 4.2017236 -5.4319797 -7.1554403 1.1955752 -0.8626633 -4.0870504 1.2518303 3.8111928 2.5109367 -2.430965 1.1345025 3.4488733 4.7607036 2.9054859 6.3974943 -1.0118268 -1.0561669 -0.14878508 1.0431395 2.089692 2.7804332 1.9228009 -0.15475672 -2.8483028 0.3262218 1.6599178 2.7558951 1.0622102 -3.0756397 0.8460656 -0.34396762 1.911571 1.415287 0.89916563 0.060820237 0.6448396 -2.8331776 0.15285866 -0.25920123 -3.5726154 -0.80044234 4.0909534 -2.1918964 -1.618539 2.8177176 -1.4136853 3.3190498 -8.6098175 0.409181 -2.6196506 2.856948 -3.3492227 3.7425196 0.9283907 1.8572876 -2.5429738 -2.6434608 2.3564744 -1.0020893 4.5288224 0.18478756 -2.866261 -1.2160236 -0.7676214 0.036638822 1.3285148 -1.1262249 4.1681433 0.350685 -1.141284 -1.2521802 -3.0970998 1.3420285 4.3330455 0.88952225 -1.0420843 2.6378582 -0.7765664 -1.6122773 4.3337984 -2.6387722 -1.8773155 0.1477465 1.125789 -3.4371238 0.066301756 -1.2926556 1.8466191 1.824401 2.2153933 -2.4994156 3.6586814 -2.4238415 -0.78782237 -1.5010213 -0.35820228 1.3556889 3.7756515 3.9916425 -1.5532922 -1.9842194 1.2320168 -2.1532228 -3.8852568 0.5485556 0.44587928 0.24988778 4.624216 0.28374147 -0.61340594 0.3748815 3.3754249 0.86878264 4.135962 0.29986054 4.3265786 -3.2906916 -0.81112814 -6.775275 0.84330153 0.053465746 2.7533255 3.0920827	(3R,9R)-3,9-dihydroxydecanoic acid is an (omega-1)-hydroxy fatty acid that is (9R)-9-hydroxydecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a medium-chain fatty acid and a dihydroxy monocarboxylic acid. It derives from a (9R)-9-hydroxydecanoic acid.
25201356	2.9872181 4.0889835 1.7822591 -5.152573 1.1417075 -7.280896 -2.0714653 4.9208198 -3.1044989 4.6893835 7.0017476 -6.840043 -0.830311 -3.333834 -1.755771 -5.32309 -3.8643548 -0.32110927 -5.049183 1.5935678 -7.2400913 -4.831678 -6.633161 -3.9783928 -2.3268893 3.9244912 1.023597 1.4898794 -2.6603549 -5.1324263 -1.4858656 -4.1166153 -0.3628253 3.433643 4.5865383 1.0235498 -1.7218654 3.9913714 1.0449215 5.4173236 -5.078492 -4.182318 -2.1927264 -0.49828464 -5.00916 2.8814714 0.75638926 -0.15007237 -5.086513 1.5761952 7.498612 -1.2399036 3.559679 2.5412557 4.9143906 -1.6655424 1.9799453 -1.4439073 -4.832574 -1.3923723 2.8055964 -2.6031744 2.872588 1.8622113 -1.1206436 4.146071 2.67099 0.85360086 0.6251288 -0.8014043 1.7845325 2.6058044 -6.71614 -0.37191832 -3.940052 -0.2680338 -3.441905 -1.5317602 -0.29450127 4.4947443 -4.087526 -4.645152 -3.7691355 2.2743702 1.1097806 -2.9782975 3.5797837 5.070737 1.8231363 3.4927182 -0.9664297 2.085716 -1.4327629 0.09794225 -4.7047086 1.562528 2.8852448 -1.7043257 -0.17748359 1.1166987 4.379414 2.6363487 -4.3542285 -2.1678796 -2.1354694 -2.8567805 1.1578237 -1.9605759 1.4142556 4.105859 -4.7675533 -1.6233032 -2.266456 2.597132 5.917292 0.047285683 2.4669771 -2.297387 3.6599493 2.9664497 6.967619 -2.312899 -6.654167 0.07203572 -0.33060092 -5.08623 6.5773597 6.948324 1.3822043 1.389804 6.315522 -0.29976565 -2.4726584 3.7987945 2.7407634 -0.6137744 3.4439056 -0.7997368 8.498513 -1.3044089 0.10993889 -1.4737896 2.5613363 4.5720744 5.9361653 -5.204494 1.1412904 6.592022 -3.5647173 0.7728217 2.054056 2.941222 -5.219848 -2.9011633 1.2068908 1.2183597 5.913248 4.169677 3.8627827 0.67547405 -4.280324 2.0365398 -2.622343 -4.5350623 3.5966966 -6.2070537 5.0700088 2.2552502 -5.601457 1.5657748 0.2288037 4.2198896 0.6934767 -1.1116346 0.5961993 -3.2586699 6.9977856 3.468329 -0.50709116 -8.673115 2.716278 1.2494618 -2.6923833 -1.3741118 1.8160825 -0.5696755 -1.8065925 -0.11506289 4.394588 3.985628 5.917586 8.889397 -0.8644798 -0.6896389 -7.1824927 1.389985 1.6464117 1.0985942 0.48296544 -0.8400351 -6.837637 -2.4014246 2.783447 5.540624 0.17172064 -1.165222 2.6182709 3.2644963 4.6892123 5.494634 -2.1577344 0.45156133 -0.7209857 -0.92348397 -0.046249982 -0.065546684 -3.1295285 0.7491814 4.6393657 0.9923969 -0.48558983 -0.02455125 -2.8123257 2.2738764 -6.0471773 -1.7711837 -1.4603024 -2.7265694 -4.913379 3.2458403 -3.3956623 3.1093898 -4.599169 -0.79382205 3.7468672 0.41932234 5.6696935 -2.800926 1.7479106 0.9325189 4.2049785 1.3650349 -1.127902 -2.5594244 2.559568 -2.2513394 -0.82586247 2.0512054 -1.3640729 2.5424612 4.157095 0.69931126 0.5187902 4.6026745 0.008345403 2.6062837 2.0579343 -6.292901 1.7921283 -0.6362852 2.451582 -2.3667 1.9828231 -1.4329741 4.4166574 1.1741647 1.1382719 2.4299095 5.372546 -1.1214852 -2.783274 2.5431585 5.1028275 0.23844388 4.54146 0.41019046 2.9864347 -1.9839839 -1.1467042 0.24059136 1.370115 -3.9296439 -4.0793166 -2.3076484 6.0652804 -1.8298284 0.64643794 -0.9921956 0.83582026 -1.1833656 8.441969 0.83986944 1.6751585 -3.7822545 -0.32369012 -4.701299 -2.1463902 2.5334868 4.974814 2.6283834	N(omega)-phosphonato-L-arginine is conjugate base of N(omega)-phospho-L-arginine having anionic carboxy and phosphate groups and protonated amino and guanidino nitrogens. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a N(omega)-phospho-L-arginine.
70698322	-1.8500834 5.1853104 -2.008954 -6.846267 -2.8648303 -9.164415 -4.056332 2.7950027 0.6915973 1.0945586 8.036532 -9.796074 0.34276432 9.964014 4.844075 -1.2500163 5.319953 1.9923791 -13.797166 2.9779594 -2.9296124 -9.038651 0.4448759 -7.1703386 0.6251569 -1.5292956 0.4517904 10.246167 -3.1788769 -5.085393 -0.9031722 -2.3189359 2.1599588 4.72212 3.3184583 5.7998075 -2.0722764 4.432685 1.0081483 -1.7130494 -0.75715256 -0.6259006 -1.1318183 -10.372608 0.8418716 -1.3199775 6.9472923 -1.5194752 1.8468605 9.084019 7.8240614 -0.3636297 3.2794178 6.334694 -0.82875466 1.4537315 -6.036208 -4.467772 -2.321936 -2.4315813 -4.710879 -3.0975974 -1.5133288 2.396599 -3.05103 0.7005147 4.9748435 3.3402755 -2.813634 7.5358 5.477712 0.80387676 -2.238614 -0.3172807 -4.6130815 -6.0775914 -8.870517 12.301355 10.662133 10.220463 -2.5960283 -5.366852 -1.0689466 1.9542918 2.2824636 -1.701004 1.0733942 -1.6549813 13.387311 -4.0516524 -1.4153914 -4.7181025 -1.9735615 -0.25058892 0.62235683 3.544001 3.671506 0.64508224 -4.3938546 1.620482 2.2394753 -7.7010617 -10.300509 -4.0913863 4.067902 -0.5383364 -2.0867252 -1.7529416 1.649357 -0.04769841 -5.4673724 -3.65568 -3.704971 -0.584372 8.990657 -3.8495824 -0.06448382 -1.4098336 4.223547 9.882115 7.0918074 0.29250664 -7.6926217 -2.7122872 7.6350307 -8.668822 8.228839 8.34413 -3.7279232 3.1459174 5.6380897 -0.004611939 -11.104538 0.5980671 14.329667 7.526364 -0.84169906 -2.6381927 10.337158 9.602289 -6.91941 -2.1311262 -5.1266775 6.031901 11.793347 -11.334938 -4.498331 2.920814 -8.071458 1.5626736 9.366517 -2.351962 -18.77108 4.2657447 -2.0943696 2.0028448 9.929629 3.86121 0.12801199 -7.6396313 -4.9708514 1.7147014 -3.1220164 -4.7158036 8.324554 -5.590258 13.163032 5.405361 -4.4131994 -3.2505744 0.53428257 4.40874 6.404173 -3.2308836 -1.01187 -2.751785 8.469373 4.4022617 -4.542644 1.3998299 3.6058838 -3.297281 -11.0047 -3.8745983 2.1937542 -2.2705646 -6.54302 7.6835227 0.4896399 2.2503772 4.1432076 5.5614953 1.6353048 0.6753417 -8.35375 -2.3048165 6.397242 -2.3996537 -1.2435299 -0.7700172 -0.050299868 -9.379759 3.2098064 5.8145275 -0.43619144 -0.42249143 -1.0355449 -3.51854 5.3810105 2.2333891 -0.8667674 8.434079 0.26827553 -1.1912892 3.6000664 0.42599666 -0.89021134 4.902971 2.8844032 -1.7126181 1.1435975 -5.6806345 -5.3577895 1.6065836 -9.577815 -1.5532466 6.328229 -2.9528863 1.3814782 -5.57261 5.5486307 9.538372 2.872218 -3.9780872 -2.2000206 -0.61859953 -0.17987625 0.45045435 0.59897673 -4.290859 0.0823042 -6.9714103 -6.5134397 -1.0285573 4.223821 -3.7234542 3.4987574 -0.089820385 -2.350851 0.5533318 4.0870686 6.696687 3.5728788 0.9449839 -2.397808 -3.385464 3.918245 -6.9713144 1.942578 -5.5731792 1.6412802 -9.681534 -4.608861 2.8941827 -4.488568 2.0339193 2.2438617 2.0322995 1.6292676 1.8404874 2.5771496 -2.2511446 1.1042194 13.175751 11.788207 2.0433345 4.258071 1.665597 2.813797 -2.2077425 -11.891705 -6.4953575 -5.603509 5.593982 9.8922415 -6.7683296 2.3899784 -0.7801806 10.007713 3.3459215 2.467876 2.1332464 9.059303 -3.8651905 3.592683 -9.465037 4.5126987 -1.5690686 4.326546 7.121481	Versiconol acetate(1-) is an organic anion that is the conjugate base of versiconol acetate, obtained by selective deprotonation of the 2-hydroxy group. It is a conjugate base of a versiconol acetate.
50994836	0.98231983 9.197925 1.081979 -2.6932883 -1.6036913 -17.510284 -4.833969 1.7479665 3.7432282 6.3986297 6.414215 -6.388859 -1.4664795 9.070068 6.530069 -2.6388729 7.2687497 -2.9074233 -20.259447 9.349055 -5.9425225 -12.731358 -6.4972024 -6.738082 -6.188638 0.8983557 1.6433226 10.213852 -1.4218444 -6.7331944 -1.1271645 -2.3886032 3.2511902 7.1984496 11.614406 1.9422411 -0.7206171 7.4848156 0.829854 -0.09216386 -6.790008 4.863524 3.1234455 -4.2716866 -1.6156077 -1.8859326 3.0799074 0.20451538 -2.7087274 11.21264 10.206138 -1.4982549 6.108612 1.8937858 5.7949085 3.2000067 -5.614751 2.3187814 -3.3489792 -0.66524637 3.2233346 -3.658744 -3.3208194 5.6177287 -4.7274575 0.52438587 2.3487957 4.16713 -0.34669852 -3.4485044 1.2545459 4.6594925 -6.867423 3.5660014 0.4131221 -4.8889613 -11.770288 12.56652 3.4699907 7.419127 -3.5897608 -6.6323524 -2.0262206 3.9677622 2.4712102 -4.467841 2.9818628 -0.98140514 10.356611 -5.731616 0.63816696 -4.764699 -0.3669934 2.9153147 -0.8997903 -1.1436639 4.378662 0.5369104 -6.1038046 -2.2904944 2.8207636 -4.9083853 -11.952363 -1.8783214 9.391742 3.583728 -0.055748682 -5.3120027 0.48291865 3.9290018 -5.9515715 -0.092544064 -0.6733881 -2.5781837 12.729728 -6.1414366 -0.89783293 2.4886935 7.2601275 7.342542 6.1055355 -0.45019642 -7.9257874 -4.023117 9.131314 -16.022142 11.633571 8.800765 -7.4342623 6.900595 2.694404 2.0079153 -10.835584 7.067785 17.601252 6.0486565 2.9186347 -2.582585 8.981876 11.351686 -3.255322 -0.09772382 0.5568165 4.717334 16.632938 -9.253629 -6.7593064 8.058924 -7.6761627 1.2742072 8.929571 -1.5557307 -12.847972 2.9619677 -1.7215962 4.4500804 10.751699 5.1351805 9.963985 -8.109358 -10.7277775 1.7705004 -5.1714635 -2.7229097 5.4803085 -3.7657232 21.852825 7.756704 -9.5342455 -3.4867587 3.1083927 8.240151 7.081195 -1.0989792 0.8218183 -0.72240335 8.286982 5.530591 -4.593183 2.783393 -1.0819678 0.5157416 -12.99679 -1.7908454 4.21511 -2.365034 -5.720586 -1.4626647 -1.5507878 0.25767064 8.821634 3.6669774 2.8476145 1.3809054 -1.3686898 4.048349 8.884874 0.02929458 0.8970611 2.142745 0.9219918 -7.0247717 4.6697044 8.989069 3.6657603 -0.13371277 0.393728 -2.5261521 4.755389 5.9734445 0.44562036 2.9297783 -2.065043 -3.5585253 2.4788878 4.1189446 -3.3726966 -0.2100825 2.8343816 -4.577657 1.8126218 -5.243997 -4.8665953 2.9435534 -6.70074 -5.023744 -2.3106308 0.8501248 2.9164977 0.40688685 4.0162926 7.360312 3.9938593 -1.771929 -4.206905 0.1643962 4.9841814 -0.82698375 -7.582525 -7.6909747 -2.7643654 -4.218806 -4.3914194 0.21854393 2.0887535 -1.4800249 0.15792158 -3.014407 -4.678747 -1.243283 3.4273822 5.7198668 -2.4303887 3.2680957 1.564159 4.7308464 3.3948803 -9.67131 -2.1278944 -1.2139076 -6.229135 -4.6841335 -4.113509 1.3633037 -4.9788203 -3.4371862 4.4867077 1.274895 4.054479 0.76689386 2.0131488 -1.033937 -0.8021104 7.570962 11.436189 5.0493956 1.4481914 0.8739535 3.2363856 0.37021694 -6.446965 -5.359239 -3.6283183 4.5800915 6.232096 -5.8518343 -2.1245103 -2.5056946 9.799901 4.9145584 2.561002 -2.5659556 14.731179 -0.98625714 1.6945959 -10.359446 2.6552663 -4.268622 5.297117 5.7975597	Robustaside E is a beta-glucoside having 4-hydroxyphenoxy residue as the anomeric substituent and a [(2E)-3-(1,4-dihydroxy-6-oxocyclohex-2-en-1-yl)prop-2-enoyl]oxy residue at position 6. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enoate ester, a member of phenols, a monosaccharide derivative, a beta-D-glucoside and a tertiary alpha-hydroxy ketone.
5281437	4.8416767 6.114243 -4.7654753 -0.7077038 -2.7837064 -1.0255344 -7.318585 1.0716987 0.527415 6.0650806 2.20091 -2.8017292 1.6204269 13.72105 1.7176883 -1.1302819 7.720354 -1.626294 -5.3668633 5.6524553 -3.818047 -4.986105 -7.433847 -1.204751 -4.0487213 0.79825664 0.64647233 9.39194 1.1004871 -2.380465 1.6571883 -1.261976 -0.41895965 4.0568013 6.3147163 -0.5568063 2.2458282 2.190575 -2.7746801 -0.8073609 -2.5856476 1.7761095 8.69866 -1.083657 0.755608 -6.462167 2.8693428 -4.3244376 -0.45164502 3.0429451 6.221919 -2.6202016 3.4248142 1.0849521 1.7876487 3.5619292 -0.6835623 0.7716541 -0.4588544 1.856402 2.8383644 -3.016811 -4.3973413 4.7694025 -0.40898657 0.46520346 0.8346815 4.808571 0.8443705 -0.79907346 1.050581 1.1423286 -0.86368537 -3.534871 2.9172778 -3.0791147 -2.6744592 7.3269873 6.533597 4.973638 -2.301058 -1.1040937 3.8535633 5.1077685 1.5866866 -4.0359845 2.5553901 -4.578959 10.072247 -5.2206006 -0.23958382 0.74122703 -1.5930333 1.7305545 -3.691457 1.8995545 -0.039444562 1.1381295 -3.023099 -0.47587207 1.1420587 -8.348558 -6.40012 0.586247 4.38467 1.4777089 -1.9046274 -4.066974 -1.3237554 0.52862704 -2.5371788 1.0007823 0.90451974 -0.6727926 4.0697546 -3.9107976 -0.007650912 -2.1928039 5.493444 3.9825602 1.6070269 0.8791942 -1.8726456 -3.4552388 5.1589174 -6.8673677 5.960563 0.0736773 -1.7038898 5.658496 3.8876028 2.2223854 -8.108964 0.97924596 8.186821 2.8761988 2.95297 3.0061116 4.066351 7.1948133 -1.7804458 -2.0629687 -1.3935318 3.9491713 1.904722 -2.7296054 -1.7458924 2.825098 -5.6671114 -0.3539122 -1.6974446 -2.76383 -7.699798 3.0284083 2.5100143 -3.424125 4.0134215 2.8341317 0.1287449 -4.045783 -3.1094332 1.9506842 -4.283061 -3.1628122 -2.738252 -0.8993825 3.6274877 1.8515759 -2.4861336 -2.9982533 -2.3424838 1.0753323 2.8931174 0.4282122 -0.8261775 -2.1874557 -0.9266949 4.3756933 1.6807727 4.6935983 1.9465196 4.1380115 -2.9349792 -2.1368444 2.4250703 -3.298192 -5.0466437 1.6507733 2.010703 1.8186984 4.0219355 1.9729087 1.2371919 -1.179852 -2.4642558 -0.09102252 2.3437989 -2.086128 2.1700115 3.1883142 2.2548285 -5.0066576 2.5442991 4.7808084 0.4763786 1.4747488 1.5200672 -3.9713297 2.8515143 3.4327462 1.8610866 1.8419961 -0.25035465 -2.0709274 0.14797369 2.1102326 0.12277053 -2.1544046 -0.6847696 -2.149412 2.4841294 -4.231694 -2.68 1.406727 -2.7197986 -4.7503233 0.17125887 -2.2855327 -0.52953625 -0.35123703 1.4918268 0.5070587 7.0596 -3.2591488 2.213758 1.61286 1.7142935 0.50153476 0.95165706 -4.6542916 -3.6078203 -4.8378253 -4.756502 -0.03625015 -2.5012012 -2.1982913 2.3440843 1.6477664 -2.3758292 -4.7809377 1.297815 5.4487166 0.38445562 2.091521 0.98902464 3.0323377 5.68546 -4.0892706 0.6251861 -1.1542803 -4.9031124 1.6419895 -4.5153794 -2.7616796 -8.797628 -2.8539076 1.0971195 -1.5452642 0.8438823 3.0192082 -1.5118473 0.00987339 -1.940715 5.1420145 1.4484532 -6.4518023 1.9843051 2.7556534 -0.043423086 -3.7435338 -9.948106 -2.3055484 -2.2291937 3.4141085 1.4906054 -6.1837687 -6.8142266 -0.35481912 3.6484282 2.4496512 -2.2614307 -0.42114314 7.7050037 1.1713948 -1.2742376 -7.817724 4.3125477 -3.2120829 -3.4189904 5.5928245	Costunolide is a germacranolide with anthelminthic, antiparasitic and antiviral activities. It has a role as an anthelminthic drug, an antiinfective agent, an antineoplastic agent, an antiparasitic agent, an antiviral drug and a metabolite. It is a germacranolide and a heterobicyclic compound.
6546287	7.6926975 9.001078 -0.44346935 -2.812507 -3.4577458 -3.0322156 -9.463132 -3.0648315 -2.9039218 2.053006 8.289418 -4.1847873 3.0075047 7.8087425 1.4414397 1.4284226 9.145178 3.5678437 -3.010106 4.9287243 -0.92770195 0.2233982 -4.22382 -3.7868333 -3.009072 -2.8321555 -1.6077237 9.057763 -3.997487 -3.899554 0.7300745 -2.0825582 -1.1846553 5.139552 3.7337666 -0.08182758 0.21909437 5.5944085 -0.26038137 -0.93242395 -4.206255 1.6396264 7.907514 -5.7923417 1.2956046 -4.397639 2.327817 -2.363092 -2.4970381 0.12006703 8.427484 -4.165957 1.4126346 3.1436214 -2.7262912 2.7763987 -0.9800142 0.75622284 -4.1933174 0.97785777 2.7281332 -3.2440875 -5.4687953 11.11379 0.40498048 -0.8358991 -2.0292866 1.2616813 1.0095196 0.7002603 -3.6340199 1.3445002 -3.305858 -1.604485 3.579601 -2.758147 -3.0327904 11.913587 7.2000923 10.006664 1.458301 -3.405611 -0.94874305 8.744518 -0.33680218 -6.6222434 0.9008411 -4.7437086 12.232824 -2.6019242 2.492146 -1.5274401 -3.410421 3.108958 -2.0941978 7.4082847 -2.215977 0.8125363 -4.955702 -0.6794623 -1.2363482 -8.183073 -7.4374385 -1.6715336 2.852803 4.0918827 -0.0003857538 -11.447119 -2.8103993 6.9562373 -1.9698484 -2.2385583 -1.4395583 0.91244566 9.699565 -2.1453834 0.0571244 -1.2659596 3.3952816 4.4476104 1.5143989 0.2977531 -6.7443852 -1.2527919 11.331615 -10.838654 8.402649 1.5199702 5.5557084 6.2718167 2.5026588 -1.105296 -10.427887 3.4662535 7.509122 4.5924 1.1822808 0.31702223 3.7349565 7.5435004 -4.288289 0.19080763 0.33765718 0.06401363 3.3076322 -3.910514 -5.0220904 4.8292 -1.3096976 3.7108076 -0.4835185 1.102366 -10.207472 0.9122623 1.6167963 -0.7779772 2.3219075 2.8025987 4.3526683 -4.0356116 -2.1998696 0.20441535 -7.5931296 -2.2578027 -1.6736989 -1.9884733 9.958219 4.6196995 -5.981036 -2.6087286 -1.2011194 3.7033324 3.0111895 -0.49390724 -0.06561153 -0.78992355 1.2152524 5.026218 -5.284257 2.5196111 0.35335624 1.4400092 -6.7577496 -2.04238 5.241141 -3.1407735 -8.002054 6.120729 -0.9610444 2.6558523 8.310365 3.5522056 2.1561875 -5.162744 -3.2268078 -1.604182 8.741436 -2.3612561 1.6010706 2.1920834 3.1668327 -3.6748052 3.2806106 5.566149 4.3108144 4.4237523 4.6105046 0.10185699 3.1405346 8.134001 -1.7995265 2.656832 0.7567662 -3.3431587 6.4250875 -0.9742747 -1.7763199 -3.1604404 0.93962586 1.9422634 8.34713 -8.494484 -3.1208544 -4.164199 -6.050107 -5.763512 3.4435177 -2.9178433 3.6576474 -0.0275008 3.3111098 5.2467237 4.214222 -3.02472 2.0658383 3.7515123 -0.3046563 1.9663769 -1.5929989 -3.4224594 0.8557317 -4.523527 -5.0531683 2.1638534 -7.8938494 -5.588144 2.9205394 4.882364 -4.4612384 0.4817531 4.349962 4.3291297 3.1472273 -3.9233592 -0.43443704 3.6791303 2.330005 -5.5605135 2.8132455 -5.7109156 -4.197 0.022999302 -7.2893105 -0.3314919 -6.377409 -3.5137877 -1.8949051 -1.6284137 5.6592145 2.4182055 3.0545468 -3.6437316 -0.73076266 12.083757 7.95956 -5.986874 -0.057594925 3.928613 -4.5823774 -5.2246747 -11.553277 -7.929603 -9.343068 4.6635604 3.6500509 -3.7141862 0.61289144 -1.8817494 4.8716345 -1.9516846 3.3810341 2.6008763 12.250404 0.1136775 1.5549463 -6.716499 1.8115394 -5.2035904 0.008811165 7.177943	(+)-vincadifformine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-vincadifformine. The major species at pH 7.3. It is a conjugate acid of a (+)-vincadifformine. It is an enantiomer of a (-)-vincadifformine(1+).
6665	7.3313704 4.688318 -1.9262902 -4.606386 -4.26726 -6.2816586 -4.435889 -0.036695562 0.5217423 8.772345 6.9159136 -9.595343 -2.158153 9.768586 0.5327168 1.0049458 8.414052 -3.8583453 -9.092481 5.984115 -9.599799 -7.6479836 -9.161758 -3.1991937 -10.560973 3.2552335 2.1538138 18.145992 -1.5361382 -6.512017 2.5095305 2.745138 -3.6879525 7.3136415 13.53704 -0.022063538 -3.1267 4.8206425 -6.9763474 1.4065405 -5.4384546 -0.39044514 10.116796 -0.45059523 -3.9847 -3.1826751 3.7364945 -0.976914 -1.1749105 7.1915803 5.6891265 -3.6460779 5.616762 -1.4784273 2.8999043 5.078527 2.258106 6.7532873 -1.5913345 -1.415797 5.334816 -10.247511 -0.9649527 13.594746 -3.6469035 -1.9888766 3.469699 4.8899503 2.9731998 -5.319659 -6.6101565 3.5567 -7.232762 -0.18325092 3.6389172 -6.1620784 -2.9843361 10.226899 4.248485 4.645486 -4.5785623 -0.067470044 -1.7119982 9.382743 3.4562461 -9.064788 6.488795 -4.8302283 15.242498 -6.1834087 4.6732354 -1.8238089 -3.298483 1.5845575 -3.1941295 6.5439243 -2.8284016 1.8822858 -3.8520658 -0.14235975 1.8733051 -7.827474 -9.196813 1.4198471 5.72299 5.4096284 -9.781099 -6.3421044 -7.1696286 9.999091 -9.780387 2.0867848 4.568089 -0.12564792 6.484666 -7.0572867 -0.69109786 0.8961364 6.63627 9.709671 4.607174 4.93867 -4.514585 -1.0602307 5.975817 -12.519136 11.162752 6.3381248 -5.8161573 7.436728 7.079443 0.24845329 -10.959362 2.4504423 6.8797207 0.33943915 6.6973386 5.234444 10.348905 6.017197 -8.25511 1.3321369 0.85577583 5.531017 0.55366844 -6.437586 -7.090818 7.044384 -6.0970373 0.38817728 -4.721993 -2.512754 -7.297302 4.241322 5.3084164 -4.024533 5.177519 5.50704 7.6979275 -3.166901 -7.925717 1.6122894 -7.3981776 -6.196984 -12.128453 -2.7594488 9.170388 2.8061278 -4.5923467 -2.8269706 -2.7660327 5.493587 0.43452403 2.3096251 -4.314207 -4.5807076 0.96055347 11.016536 -5.822372 -1.73743 -2.1436672 7.393672 -6.0164337 1.0975951 6.7811685 1.5667686 0.01654334 -0.9994782 4.191596 6.550775 7.7050395 9.348214 4.3057575 -8.534593 2.9610016 2.6807344 6.0130415 2.1924098 3.9188967 4.6827106 4.6306224 2.8157437 6.834714 7.9386463 5.2651315 4.934042 3.4380698 -0.41095483 1.8742938 6.0675855 0.116212636 -3.9678571 -7.045338 -6.8044386 0.43290684 3.6106439 1.4045645 -4.4929223 -1.1288346 -0.15784498 4.4061885 -6.527881 -4.222064 0.54232 -1.3360165 -6.8412447 -5.9439144 1.1319747 -2.7586672 8.98418 -0.6204804 -1.7080233 3.127197 -0.4614882 3.9672563 3.0051203 5.2576756 1.0447438 -0.107745916 -8.044403 -7.9171896 -0.8917191 -1.961605 2.0318909 -4.731235 0.9961247 -2.0259385 4.6653905 -3.8669164 -5.3056893 4.3178043 0.42322928 -1.8066947 4.8739424 -0.4104108 8.075837 5.9383955 -4.3155346 -0.7180398 3.9183865 -5.747194 2.4003606 -5.4449396 0.5472461 -3.5815275 -2.1115856 2.1636121 -3.5638056 6.9402685 -0.6835447 -2.8371053 -4.518529 -5.0938663 4.9519277 9.827709 -0.68802005 -0.5784514 -2.6039975 -1.2992666 -8.421963 -9.834295 -3.6001658 0.7335708 1.0773776 2.0748239 -7.8600874 -13.213711 -2.7229717 10.971446 4.6784644 3.3732986 -0.8182721 13.191688 -2.4246838 -4.810602 -13.764141 0.61093557 -2.8081045 1.1648889 5.555892	(5alpha)-cholestan-3beta-ol is a cholestanoid that is (5alpha)-cholestane substituted by a beta-hydroxy group at position 3. It is a cholestanoid and a 3beta-hydroxy steroid. It derives from a hydride of a 5alpha-cholestane.
135956777	-1.0364106 5.821271 -2.9277565 -3.7105472 -3.2060444 -8.482654 -4.1051087 5.9218283 2.731867 1.3470063 3.6427693 -7.958378 -1.0709112 7.2536793 3.361703 -3.2567618 3.864007 -0.9353589 -10.295879 4.327262 -5.6430187 -7.674951 -1.810443 -7.7163405 -1.6185604 -0.723821 0.90466565 5.290573 -2.9459858 -5.6164875 -2.3841965 -2.071538 5.134799 6.0656466 3.1614194 7.1922426 0.0047764853 3.6276026 2.7238579 3.487014 -1.9464254 2.0660033 -1.9557427 -6.115374 0.6073246 2.40101 6.1709824 -1.990159 -1.4485343 2.9122202 7.9506764 -2.0329106 2.1656957 8.642749 1.9146945 -1.2268683 -3.7978644 -5.82677 -3.7462974 -0.97815126 -0.85886824 -2.047667 -2.1126091 -0.09014884 -4.852732 3.3405588 2.570262 5.3547726 -1.2222655 3.0354578 4.826457 0.7597039 -5.7344065 -4.6003323 -5.64673 -3.1304066 -6.9472575 4.9983144 8.953072 7.716756 -0.44737703 -8.134543 -0.24857117 1.6066167 0.9340868 -1.0017058 -3.7019227 3.1284363 3.9863307 -2.3052948 -3.083734 -2.6859848 -0.79135776 1.0046371 -0.29653227 2.311108 3.0247731 -2.9143822 -5.9005556 0.71285135 0.5400471 -7.332784 -8.339935 -2.9388227 2.816996 -2.6582406 0.3732263 -2.2098324 0.67636955 1.3066266 -1.6677356 -1.0635878 -3.9847784 -2.3395889 8.069671 -2.812663 3.3686166 0.16675267 5.163367 8.4931 6.3251667 -3.4033017 -7.1952057 -3.9155424 6.3396997 -3.6551406 9.79173 5.558316 -2.0678127 1.5742841 5.0570517 2.2102485 -11.684977 4.037933 11.681516 5.5716076 -0.10660324 -5.8109903 9.434599 9.612229 -2.2021422 -4.550382 -4.2936344 6.0609727 8.982482 -6.9137564 -3.0864966 4.092223 -4.6087074 0.74341005 5.1125827 -1.1657763 -14.899822 -0.7496727 -0.017775193 -0.65112823 9.637008 0.92837673 0.13555832 -6.2519674 -4.1652236 0.16417855 -3.505794 -2.488766 6.5630255 -10.019923 10.139468 3.786519 -5.304339 -2.1632342 -1.0391312 -1.1816809 8.224205 -3.9182856 2.191631 -0.6421406 5.296927 4.1508756 1.6471624 1.1974256 5.6235013 -4.236208 -6.173687 -2.1545935 2.1083138 -4.6112847 -7.30389 4.364782 0.77441514 -0.06908507 8.062949 0.7740983 0.74107176 0.8179635 -8.336247 -2.0838735 3.5978966 -3.515636 -2.2206397 -4.0350456 -2.0537527 -5.9954057 1.2234865 6.23835 -2.5735998 1.7763462 4.332631 -3.2329035 7.714079 4.594091 -2.448951 7.1630883 1.1841304 2.7462158 9.567783 -0.15324771 -2.353867 1.9600973 1.4485819 -0.95641285 1.1161397 -6.160478 -8.261318 0.16772985 -7.8914886 -1.336127 6.802754 -3.2913456 1.7733486 -6.746316 1.7109784 8.462444 -0.83217126 -2.2562203 -1.6822461 -1.0860991 0.06537324 -1.6318705 2.919209 0.08864499 3.446995 -7.060437 -5.7958374 1.0817895 1.6521449 -5.312725 5.6106825 3.7560139 -2.255118 0.50586724 6.111869 3.021017 3.4866526 0.4747647 -4.7428503 -0.2039803 4.499476 -6.0145006 4.931729 -7.9106774 0.27872905 -6.5505495 -4.8386517 4.0715666 -8.181625 1.7743556 -0.65171814 1.4694159 1.6391068 1.2721034 4.099826 1.4675223 4.6538706 13.279873 9.059224 -2.7236273 5.6573887 2.227821 -1.9447725 -2.3996632 -6.935557 -4.3358974 -2.3804317 3.2088878 4.350594 -6.0775895 2.8222835 -0.65982735 3.5106587 -1.0782465 5.3186603 -0.21287653 5.983753 -4.3032637 1.2313187 -5.042536 1.8036935 0.8028954 3.9439573 4.5143213	Pyrroloquinoline quinol(3-) is trianionic form of pyrroloquinoline quinol arising from deprotonation of the three carboxy groups. It is a tricarboxylic acid trianion and a pyrroloquinoline. It is a conjugate base of a pyrroloquinoline quinol. It is a conjugate acid of a pyrroloquinoline quinol(4-).
392323	-0.4107616 0.46423176 -0.9552625 -0.8096306 -4.5314283 -2.7537186 1.872724 1.122639 -0.683999 2.0279577 0.8602569 -1.8488781 0.73609245 0.23927559 -0.14660761 -0.6215781 3.3809977 -0.7598784 -4.63872 1.8734694 -2.8433053 -3.02473 0.12272453 -4.3302565 -2.792667 -0.7360208 1.2152603 3.559549 -1.7210611 -2.4164865 -0.7993187 -0.40222216 1.9674973 4.861712 1.8678856 3.1067467 1.1276177 1.3353665 0.16486254 3.7262084 -1.5727216 1.1431999 0.35498458 -1.5569196 -2.8238285 0.5404855 2.3864408 -0.08096354 -1.2781045 2.2306902 2.4584703 0.88147897 1.2091895 1.6586746 2.3956046 3.4803174 0.63742626 0.44607738 0.39974892 -1.9083345 1.4336402 -3.6410453 2.025572 4.2101884 -2.4930463 0.8830602 2.8381333 1.2276701 0.91936076 0.65777016 0.8672651 3.4932249 -3.5528617 0.17692772 -0.6862373 -1.043454 -2.3524792 0.69828093 1.1921228 1.7373449 -1.5519544 -0.7602223 -0.018343687 2.511543 1.6468395 -2.8863373 -0.85697436 1.8184247 2.7885623 0.2886444 -1.0832253 -1.6119796 0.2774573 2.5610332 -0.5087513 2.326688 1.4627116 0.15908669 -1.6113139 0.3381775 1.5621501 -0.3827692 -0.9529703 -1.3867999 -0.38852262 -0.81338435 -3.342008 2.4065928 0.23128119 2.4360542 -1.0795165 -2.015709 -2.8063967 -1.9039954 -1.1391125 -0.4297446 0.285505 1.8983793 0.48633218 2.2517452 -0.7085729 0.34326503 -1.0117699 -1.2767918 -1.195374 -1.2623986 3.5896046 3.6703 -1.4636818 2.0998802 1.829682 -0.08704302 -4.2153106 1.2483239 2.8057594 0.67436934 -0.16835088 1.356476 5.826215 0.16946104 -2.806988 0.042185962 -0.04900965 2.2617614 4.571182 -5.9409947 -3.0865448 2.2595332 -1.298564 1.4113159 -0.07885541 -2.9525008 -3.8032105 2.5645096 0.44786778 0.6987261 2.32209 1.7750922 2.5432744 -0.88652366 -1.990058 0.9542945 -1.117618 -1.8339851 -2.255068 -1.7074152 6.0287447 3.4036934 -2.1971126 -0.5412086 0.6855055 2.8141232 1.677979 1.1451277 0.4926211 -1.7128041 4.6971574 4.3104362 -2.7481978 -1.3072954 2.8002276 -2.6150806 -3.2426848 1.4352038 1.4140611 0.9911329 -2.1017427 1.2628028 0.6641293 0.9548702 3.0095217 2.1475606 2.6435137 -1.9358238 1.4527637 1.4759138 2.2300599 -0.23065501 0.6822754 -0.27181706 -2.4129806 0.08048776 1.1312894 2.2079973 -2.5123765 -0.20123039 1.3834512 -0.84198976 1.9882779 1.2722847 2.2567332 0.92500794 -0.19649753 0.32412392 3.006237 1.2162448 -2.7854478 0.06022369 3.266582 1.4006076 0.33821604 0.095410064 -2.1739213 1.7600917 -4.4752026 -1.0485768 -1.3691928 2.8924656 -0.79130626 0.9021432 1.9752584 3.2842984 -1.6374464 0.03830169 0.46574116 0.6060765 0.70445746 0.18058023 -1.6193998 -1.6326779 0.051858485 1.2055051 -0.43489707 0.41307217 0.17912601 -1.227962 -0.13141268 -0.6261693 -2.868528 -1.0582377 3.146679 2.6588876 0.23184675 2.2211127 -1.7204845 -0.17927988 1.1911424 -1.1637007 0.32820582 0.6685257 -0.53978 -0.49929947 -1.2508819 -0.44121176 -0.81182003 -0.06971325 2.7078846 -0.83612734 1.7079306 -1.3657736 -0.4072637 -0.025193531 1.1509436 2.6846695 3.0500922 -0.8039116 -2.269993 0.18283413 -1.5656629 -0.8845018 -3.75907 0.3658071 -1.1244911 0.34849244 2.132718 -1.8543819 -0.6378986 -0.5330622 2.0024292 1.433952 4.7200317 -2.0079632 4.060386 -3.1952846 -1.5789211 -4.1974773 -0.36235562 1.4201337 3.2370021 0.7786037	2,3-dimethylmalic acid is a 2-hydroxydicarboxylic acid that is malic acid substituted by methyl groups at positions 2 and 3. It derives from a malic acid.
9543169	4.5039597 22.47035 3.032616 -5.9431186 7.1055207 -26.613144 -5.0200644 15.216531 4.5118313 13.180282 15.031811 -13.129319 -1.23438 10.850865 7.84251 -7.7961497 8.793792 -1.2775139 -33.38626 16.167387 -19.867476 -16.234358 -18.50446 -15.875034 -14.935484 4.6980524 3.1694522 17.422447 -6.4299316 -14.762696 -1.4581474 0.57501394 5.053447 15.115665 16.878994 8.38268 6.5128236 16.449167 0.7174705 2.193402 -13.647338 4.289327 -3.9188585 -8.326808 -18.043558 -1.0865284 10.353619 -1.3965645 -2.8918476 9.44188 21.40667 -1.1706134 11.5277195 10.293623 16.174973 -4.746186 1.0900115 -3.1929803 -10.394431 -11.937548 4.794868 -9.744506 11.272585 14.430108 -6.638786 0.5059965 4.224453 1.7246463 3.8172784 5.5908737 0.063464195 9.568048 -20.64741 9.133827 -0.7023888 2.1139343 -18.835464 9.485198 6.0727506 8.346496 -5.9348598 -10.080944 -0.12358264 7.582184 -0.03246683 -3.543786 12.610817 4.4743648 15.789248 -9.230508 -4.9916577 -5.6009192 6.3180904 5.2945547 -5.522624 -0.44931367 13.6312685 -3.1024504 1.9651457 1.1586909 7.3766975 7.3992085 -11.967786 -2.5316274 2.0646257 -3.1580698 1.4489112 -2.3076048 7.022158 20.315376 -16.60066 -7.1760287 -11.781279 -3.1613686 15.552161 -4.736621 -0.53466773 2.1367059 11.660482 13.159105 14.396665 -2.2297056 -25.692907 -0.90925455 13.37153 -20.593555 27.830486 14.51404 -3.3104088 19.125795 12.908681 2.9749575 -19.508854 19.49648 26.805923 2.1470501 5.23016 -2.5577474 23.587147 17.928438 -1.2832153 -5.5262074 4.588577 16.900286 29.38489 -21.725454 -6.2260065 24.382633 -24.399097 5.091169 20.081905 -2.5558784 -26.085714 4.5442195 -7.606213 5.3544364 19.690332 18.00775 21.719036 -15.233363 -12.337675 -0.28710923 -22.717846 -9.193491 8.707903 -11.995323 33.23281 11.160128 -16.121466 -5.108598 5.6889 8.273024 14.878132 -6.4543767 3.6076126 -7.8559732 23.395395 8.109582 -2.8620327 -2.2732737 4.966377 -2.90142 -7.83405 -2.0457728 15.551183 1.8991746 -4.24747 -3.6472375 0.5613485 -3.3672447 17.695173 7.451009 3.69251 -6.0995107 -7.419429 6.281068 4.194856 -4.4817486 -4.055495 -2.783664 -7.0041904 -14.317383 11.934843 16.645464 2.5698094 4.8403 3.5983336 -4.463688 14.0646925 14.6703 4.885659 7.851688 -0.027459055 5.6475163 3.047378 12.825468 -6.389615 10.088004 11.166881 -2.4127762 -1.9636397 -12.647944 -9.432222 6.103278 -16.21748 -9.9367695 -2.6022913 1.5268849 3.148919 -4.2562766 0.21939652 15.673932 -5.5427217 -4.751027 -2.3141513 1.9285481 13.996645 -3.6662276 -2.2319868 -5.6162615 5.963614 -0.9202701 -3.4369578 -4.379592 10.065044 -4.2905974 2.586477 -8.756444 -5.1604476 -0.9291743 13.823205 10.874053 6.979478 -0.85877895 -4.679659 9.001601 4.548656 -20.701515 -3.8347878 -4.0482945 -5.0846467 -8.890188 -6.8470807 -0.7392534 2.9920282 -5.3338494 7.1789365 4.34552 7.562539 -4.1001472 1.4760687 5.7997003 13.322501 0.050194085 25.295242 2.13964 -1.8728645 -10.6122 -1.4683402 2.86714 0.30706587 -9.386468 -9.051571 3.6234782 11.650418 -11.770896 2.0186257 -6.3069363 9.29973 -6.791332 13.727853 -4.231729 16.012249 -6.4741106 2.6228278 -17.177456 -2.3475266 8.250328 6.3758407 8.047365	Benzoyl-CoA is the simplest member of the class of benzoyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoic acid. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a benzoyl-CoA(4-).
9570757	-1.7379904 5.1974344 -9.0409355 -2.727152 -1.2132941 -7.642705 -8.269943 0.4532541 -1.8000689 6.7448816 2.6523929 -10.240226 1.9378178 8.302658 0.38221705 -3.9486287 3.665702 -0.14061809 -9.289643 9.317633 -2.1375082 -3.4178617 -8.8722 -8.142217 -5.709949 0.27263373 0.020668298 5.8739395 -5.802956 -9.10352 0.4929506 2.1280046 2.8305488 12.394289 5.2621017 5.574135 -2.752417 -0.3006875 1.4653406 1.5749923 -2.8459136 5.942769 0.6177835 6.698612 -6.4775963 -2.45747 11.26342 -8.636841 -2.9283087 -2.5823872 9.739155 -0.5510874 6.2556915 5.7887297 3.9310086 0.53523993 0.10462198 -2.8223977 -3.3159184 -5.1287923 1.7932948 -10.722704 0.46722028 11.1542425 -8.488589 1.8124527 0.8418335 4.1989465 -6.0753984 6.959391 3.201934 5.0152664 -14.163161 -6.5965037 -6.4962234 -3.2323582 -14.964071 3.5391319 9.387772 9.998575 -2.8828523 -6.3778615 1.1770146 9.614623 -0.72632104 2.8103418 4.058711 5.6255393 14.300729 -7.202864 -12.907089 -3.0620503 0.5033899 8.347601 -6.8764434 3.4272254 4.7338424 -4.6457973 -1.2608362 2.5797503 5.799544 -8.455176 -10.156887 -2.5631547 5.3006344 -3.461572 0.8610139 -1.932296 -5.299326 11.739015 -1.2706612 -1.9104143 -14.716836 -6.145344 5.633925 -4.1803927 5.2341 4.341145 4.432625 8.270558 4.106831 -7.963871 -5.902798 0.43627504 10.18589 -7.3320913 20.791737 5.569292 -0.2255809 9.1789055 7.8329535 3.4004695 -14.013531 11.563052 14.91316 -3.226745 1.3535005 -0.23260844 10.198473 8.647984 -3.701029 -1.4896873 -1.2651658 3.9826825 13.062117 -6.941511 -6.475606 13.365461 -11.676387 1.314724 7.170812 -2.7922258 -9.461077 1.7942271 -0.5465363 -5.014366 7.242643 6.0991693 6.5184107 -12.056475 -8.618348 -1.6938038 -17.418335 0.46656314 1.9037571 -12.539638 20.714647 8.878548 -1.7564723 -3.893441 -0.72914946 -4.8737044 16.061749 2.401462 1.9322627 -3.2471688 9.187952 9.508634 -2.017096 3.3898911 4.427702 -1.5372965 0.051089264 -7.452974 5.499505 -4.0821757 -4.6995397 5.15663 0.36706257 -1.7402983 18.410656 -2.4605808 4.0925474 -3.9991176 -4.904842 -0.46292478 -1.5431108 -1.806845 3.085448 -2.8399615 0.4170372 -11.981496 1.9492053 6.751966 -1.0102797 2.4959 5.081753 -5.79712 8.9866905 2.1055398 5.3973517 5.0181437 9.167342 12.297085 6.60812 12.389627 -3.7223976 4.80631 -1.6927667 -1.1379944 5.2935357 -11.807411 -6.2754316 -2.043938 -16.293905 -1.8717171 7.5085654 -7.4782376 -4.7690945 -2.97489 3.0239432 6.610428 -2.3571887 -5.820217 0.67361903 6.24808 -0.37000236 -1.6471326 2.8823671 0.4838421 4.0036798 -10.133857 -3.436492 -2.425527 -1.0257837 -4.23834 9.117477 -0.58155507 -2.1263783 0.26547927 8.426138 7.1794934 2.3846552 -1.1769447 -5.403342 5.6623845 6.656997 -6.751314 2.4452193 -8.886145 -1.18678 -7.386637 -12.272524 0.1408923 -4.1591177 -1.8740047 0.8368917 9.663207 5.796319 6.173365 -2.4770546 1.3828051 8.053842 10.889353 10.132309 -8.927074 2.2543545 -0.9148479 -7.0473604 -3.8796902 -5.9138393 -2.2878075 -2.772631 3.9957094 4.016603 -3.3138707 5.4887276 2.2786493 -0.7223653 -3.507452 8.825387 -4.0246506 6.3570094 -2.5227067 2.813873 -12.709915 0.8810598 8.588524 2.2616048 2.8337903	Cefmenoxime is a third-generation cephalosporin antibiotic, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position and a [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl group at the 3-position. It has a role as an antibacterial drug. It is a conjugate acid of a cefmenoxime(1-).
441316	-0.46995875 4.2926383 -2.3538382 -1.6368369 0.19495155 -4.9711003 -4.2772326 1.6983134 -1.9009063 0.9336042 3.9530885 -4.039929 1.2435867 6.5162954 3.9902937 0.060693502 3.3054407 1.7918957 -5.722181 2.7777166 -3.0658557 -2.0166607 0.44430304 -4.181236 2.158173 -0.1962963 -0.9698792 6.440291 -1.5849679 -1.8710839 -0.89819074 -0.27363566 2.7373037 1.7047124 -0.49387583 2.8003087 1.5971037 1.3751937 -0.078093685 -0.8105161 -1.3756936 0.49091333 1.7416667 -4.8239126 0.46739253 -2.5468252 6.00408 -3.7718737 0.42942813 2.7527752 3.6773462 0.40850866 2.2777612 2.3086038 -2.4863925 1.3063567 -4.3141 -3.40528 -2.5472739 -0.24508272 -1.6531253 -0.45525187 -1.4492457 0.75548816 -0.29928464 0.41253066 -0.8967622 1.0384748 -2.9384515 3.7939546 1.8414447 0.609476 0.26284498 -0.08653106 -0.3482156 -3.1152647 -3.7766335 5.478322 6.4288926 5.9264503 1.9125812 -2.746121 0.16156119 -0.04217004 -1.2419336 -1.6986074 0.8650235 -3.582194 6.4350834 -2.4492347 -0.20469871 -4.978005 -1.6286937 -0.012501925 1.0897273 2.183379 -1.1761236 0.25336814 -5.085859 0.061757043 -1.0492588 -5.4973583 -5.3343263 -1.5774767 3.956189 1.0640749 -1.4501188 -2.8287213 1.381114 -1.1486443 -2.2497137 -2.7197187 -1.2614857 -1.3077482 5.654423 -3.3868122 2.363656 -0.6354601 1.2820733 4.5279713 1.7197303 0.66123503 -4.073677 -1.0237262 6.9184527 -4.2536664 2.6509538 3.6113155 -1.7158026 1.7091467 2.8649685 0.99867916 -5.999878 -1.0273029 6.0030155 3.948419 -1.7359902 -3.4257169 0.8852459 4.3671184 -2.8507478 -0.8114581 -0.096135885 3.5716145 5.5404396 -4.2293854 -2.1095765 -0.39875585 -5.0039163 1.7377537 6.992086 -4.59353 -10.253414 2.0613906 -2.4206433 0.7290748 3.3076138 -0.5312578 -1.5709877 -5.088867 -0.46462843 0.2577289 -2.2609098 -2.4187093 4.0560403 -2.507474 7.4308715 2.7235465 -0.9387519 -3.8058462 -1.7405629 -0.9803662 4.351869 -1.5274265 1.8865476 -1.529931 1.6784792 -0.114083186 -4.0522346 2.2549906 5.2997737 -1.0700773 -5.4819846 -2.23611 2.7706747 -1.1568731 -4.8643713 1.9935385 -1.6667418 1.2066802 3.881318 -1.2394514 0.3809557 -0.6971998 -5.9971066 -0.9545717 3.3623605 -1.3799459 -0.59229136 -0.9645317 2.6150215 -7.7781887 2.5436413 1.6277883 0.9896139 0.4460761 0.0467142 -1.9201976 4.3938813 1.3839189 -1.0365338 6.246655 0.52938884 0.2427992 3.3034732 0.3106345 -0.86754715 2.0383391 -0.7229072 -2.902114 2.7142568 -6.6884527 -3.3132894 -1.522697 -4.9298077 -1.6052991 5.0186768 -2.625143 1.4711503 -3.4395015 3.5888844 6.2399154 2.6848824 -1.1155262 -2.316828 0.4095143 -2.526484 0.6595309 0.583218 -2.1495154 -0.45671877 -5.801282 -4.4203825 0.30686593 -0.010401988 -2.5991428 2.426683 0.130546 -1.9921858 1.35127 1.0320371 5.6324134 3.0212908 -0.21543813 -2.3010638 -1.3682961 2.921572 -4.399495 0.48697892 -4.145928 -0.72972924 -2.8525305 -4.2738833 2.5757446 -6.144182 -0.9936341 -0.54046726 0.6433083 1.0249646 3.7039223 2.07084 -0.73945874 0.33025318 8.166541 6.7569566 -3.245509 3.3979363 3.9039001 -0.21550834 -1.5519617 -7.3397 -6.6059213 -4.783936 4.4474883 3.4425848 -4.629868 3.0411787 -0.54403144 4.8972564 0.49774757 0.3011051 1.0966783 5.1589346 -1.1664907 1.2728333 -3.5930836 2.4316068 -1.1008871 2.3627083 3.4337442	3,4-dihydroxyfluorene is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 3 and 4. It has a role as a mouse metabolite.
16061308	11.585786 4.707207 3.9749005 -12.432329 -12.367603 -9.717407 -10.983934 4.660907 -12.725688 19.89352 24.004427 -7.9149737 16.967016 8.242045 9.0033455 -13.053497 20.511505 1.3721541 -22.575815 -0.1641387 -0.9536637 -10.394218 -3.3281267 -19.170181 -16.053144 -0.6543435 16.201927 33.383884 -9.94417 -13.91834 -4.3259916 2.0039525 -1.5983753 8.3606615 23.84715 10.953951 8.791323 2.140764 3.5166743 6.1425285 9.584609 -4.2999835 1.6875081 -8.89335 -5.0814857 9.021335 0.87755114 -2.5156069 -2.1871057 -0.97516984 13.774558 3.0573406 6.736455 7.800191 2.6991413 2.5677137 -6.875588 1.2709937 3.652108 -10.514636 12.04157 -8.029119 0.32814324 17.745949 -2.4204686 3.2927904 7.199311 0.32872614 13.1741085 -11.648515 12.61357 3.6256053 -22.574936 3.6688733 -6.014131 -0.3270835 -17.109333 10.305287 9.917989 4.365929 -8.147398 3.956567 0.1274129 18.122244 2.5815725 -3.1954358 -6.260869 -6.2798514 14.069265 -4.0408473 1.3134065 1.8107682 14.343491 5.1455703 -2.2180812 2.466455 3.811023 1.5398189 -0.53933376 3.065025 9.301019 -2.4271514 -6.151296 -3.0188503 -6.1199527 9.863135 -6.2982626 2.7131853 10.849167 10.008678 -6.8130484 2.0421133 -24.42143 -15.751629 -4.4840193 -5.6873407 -10.965139 13.134811 8.501329 19.627026 14.82529 -3.088063 19.488409 2.6325307 6.533397 -25.631672 14.299113 14.2826605 -4.4424057 17.087246 6.41828 -7.8476505 -16.444685 8.334131 10.066306 -7.285714 -2.2475624 1.3551018 26.053532 13.164158 -9.067014 -0.19792065 4.9222965 11.473758 13.780804 -38.941196 -11.422821 10.362962 -13.208501 -3.4809585 -10.69434 -5.181846 -19.05005 14.270702 8.913513 -7.9592752 -6.464067 16.213402 24.237204 -7.8870993 -15.259658 14.055332 0.4829018 -12.516125 5.9531484 5.9079165 4.9530535 23.506432 -10.620204 -0.37556314 3.1631796 25.009005 -4.4763975 10.845843 -7.316677 -2.0251355 19.173216 13.003625 -8.193312 -4.1148543 8.545431 -4.3410645 -15.529457 -2.688845 4.7342706 1.7950721 -14.442556 2.1761806 -4.0812044 2.3544881 5.875971 15.735786 9.2889805 -7.340869 15.724954 14.822824 16.46724 -7.6324134 10.615798 10.06472 5.5346265 3.843106 2.5313082 3.239188 -7.4421697 -6.0155225 4.375717 -11.843065 10.151072 -7.260061 -1.8187153 8.62259 8.737805 -8.149398 9.269504 -3.2498646 3.075487 -6.8982453 9.254128 1.7728271 3.073397 13.476275 -11.362955 3.4590983 -17.447798 9.168687 -7.059817 5.087557 2.9977713 9.785923 3.1937475 8.731726 0.24666888 -7.584179 2.0787425 -5.3043666 -0.47170448 -11.711088 -9.967179 -18.733738 -6.1430407 5.5502396 2.393158 -9.676545 -2.107683 14.993131 -5.8780074 1.1102734 -9.577616 12.413528 5.8967733 8.4952545 3.375101 4.0546284 -1.1037236 -8.5117035 8.817545 -2.7088058 -7.2308664 -5.445616 0.6129524 -7.798048 -10.400942 -5.3795543 -3.6342816 11.147514 16.070505 3.5156922 11.080047 -3.5908368 -7.418842 -8.390727 4.4038186 6.8306847 -5.394597 9.4151945 -5.284868 12.392983 5.5947385 -1.7380013 -22.333317 20.134476 -13.533773 -1.5694766 5.947969 3.395101 -3.5318563 -1.3404593 13.957487 16.61653 13.007702 7.7925916 5.9889746 1.2267524 -5.2072024 -8.83696 -0.07155489 12.466676 8.168214 3.6208146	1'-hydroxy-demethylspheroidene is a carotenol obtained by formal hydration of a double bond at position 1' of demethylspheroidene. It is a carotenol, a diol and a tertiary alcohol. It derives from a demethylspheroidene.
18652485	-1.8619365 6.6257277 4.1607985 -0.17200649 0.3072478 -16.9613 1.3838985 -0.9587352 10.265431 3.2160244 -1.5298972 -5.2060213 -8.938187 7.279412 4.303343 -2.046722 4.536753 -6.730452 -20.44531 9.359553 -4.310849 -11.893546 -8.839871 -3.956676 -8.005116 2.254352 1.4025432 4.150985 1.8300245 -4.4102902 1.6096566 -1.0207949 3.0688496 7.464824 14.9651375 -0.20540981 -4.0540557 7.511908 2.0079103 -0.175991 -10.220951 2.2718353 -1.5881753 1.431474 -2.4476259 1.2140735 -0.5097893 5.9930034 -0.70145965 17.634624 5.3451295 -2.391982 7.545639 -0.074615575 11.781975 0.5827099 -3.2090244 7.4340534 -2.4759672 -1.5753939 2.814829 -6.4024005 0.6087975 3.9607713 -4.4622903 -0.8398999 2.3873818 3.7061393 -1.865541 -7.355937 0.7585126 4.503911 -6.5083513 3.594587 0.8721587 -5.4495797 -12.537196 9.982393 -1.9055805 1.2743831 -5.785435 -6.2440147 -4.3004994 2.0140831 3.820345 -0.97143555 8.408208 1.8120627 5.3888845 -3.2554464 -0.29378474 -1.1415484 -0.49015355 1.2980261 -0.24174973 -4.2765594 6.743124 3.9432921 -0.13975155 -3.0092769 7.304933 -0.3774385 -11.239567 -0.20464355 8.008068 4.10525 -0.088651165 2.9590573 1.8351729 2.4161515 -5.712571 5.0585184 5.060071 -2.7320414 12.358153 -8.29111 -3.8291597 3.761562 8.43856 6.4642653 8.319114 2.3963282 -10.538021 -2.7902832 3.7256072 -15.471335 11.836499 6.3519297 -10.887108 6.382564 -0.71939874 3.2092192 -8.865875 11.686415 18.192307 3.9438708 5.406157 -2.781993 11.878258 11.026808 -7.5166903 0.6566113 4.0457926 2.783491 18.34054 -5.004937 -7.497043 12.666913 -10.6559105 2.6999617 8.410317 3.0563402 -8.1115675 2.906859 -0.52597415 5.592955 14.8466625 7.800834 15.376414 -3.9182453 -14.06686 1.3883779 -6.0774035 -0.93116146 4.6659393 -2.00234 23.788229 5.412147 -7.0411763 -0.14603668 6.2170033 9.111576 6.705703 -2.7375593 -2.4849913 1.7006384 9.649293 9.175591 -1.9841021 -0.38996696 -9.262002 1.4523017 -8.28955 -0.06524578 1.0800539 -3.764342 4.045346 -7.497897 2.0563142 -1.184315 5.507556 4.6842637 1.3848293 5.680669 0.01438199 7.0642805 1.3049376 1.0300105 1.4329506 1.4610875 1.5974995 -0.5005601 4.849938 10.577137 4.36758 -0.9620817 -2.9572406 0.5588475 0.016509738 7.0920525 2.2926066 -1.1887981 -7.066721 -3.291377 -4.434589 6.1993356 -1.741936 1.2395333 4.1683645 -5.9942403 -2.2011225 -2.2618246 0.3590635 7.88269 -2.5726714 -8.581153 -8.012828 1.6243412 4.49985 2.6668465 0.72055477 1.7254299 2.8823528 2.645787 -2.5734673 0.4539534 9.701595 -0.12034759 -10.887363 -4.982137 -3.927518 -2.79325 -1.7352145 -0.9453843 7.4737873 2.8763309 0.72958726 -5.5217767 -1.7438712 -1.56428 2.9427946 2.84634 -5.9699764 4.727578 6.8786287 7.5896297 -0.091246046 -12.215892 -6.042897 2.9685059 -6.6504354 -4.7950535 2.8057299 0.23601064 1.3615206 -3.5137243 7.022341 3.1833 7.4657598 -0.9098135 0.63069344 0.86101043 0.118114024 0.68770236 12.655226 13.065828 -0.5036948 -5.4931073 5.5431776 4.8640065 1.2882638 -2.96509 1.3249664 -0.8436138 8.196577 -7.094794 -5.395476 -3.9744766 10.368702 3.7091389 2.742049 -4.158952 14.351568 -0.98687404 3.599179 -11.191531 -1.0897453 -3.277731 7.066002 3.385039	Beta-D-galactopyranosyl D-galactopyranoside is a glycosyl glycoside consisting of beta-D-galactopyranose and D-galactopyranose residues joined by a (1->1) glycosidic bond. It is a glycosyl glycoside and a partially-defined glycan. It derives from a beta-D-galactose and a D-galactopyranose.
91850775	-1.4229344 5.7639585 3.7490988 0.08721188 0.5902585 -15.537252 1.3918529 -0.5414624 9.585498 3.1763482 -0.96245223 -4.558276 -7.5343976 6.2655983 3.8419006 -2.0244086 4.0509095 -6.1660056 -18.55021 8.527956 -4.0702667 -10.704997 -8.372661 -3.8892958 -6.9759073 1.9154698 1.2870404 4.2292986 1.2257458 -3.866635 1.6744108 -0.95463943 2.5733895 6.4673705 13.18003 -0.38222712 -4.171325 7.221489 1.7211246 -0.19970396 -9.112958 2.235889 -1.5008729 1.1857923 -2.0153465 0.6956555 -0.60368043 5.395728 -0.7121579 15.677193 4.836354 -2.2584927 7.3942046 0.34165514 10.725254 0.385638 -3.2002225 6.8042774 -2.752323 -1.6395079 2.85814 -5.7860937 0.36301288 4.139319 -3.9280365 -0.85871947 2.6007452 3.5801692 -1.5038561 -6.296355 0.7859919 3.7147274 -5.841723 3.4819195 0.7974157 -5.045447 -11.523308 8.818415 -1.2940862 1.1705849 -5.268855 -5.405988 -3.7578175 1.637734 3.3954182 -0.77276593 7.570274 2.059796 5.3589067 -2.7843049 -0.27510476 -0.83553493 -0.55024934 1.3908035 -0.5143021 -4.228512 6.128118 2.9579878 -0.16030924 -2.6038208 6.696641 -0.3330223 -10.315632 -0.12397879 7.547371 3.5550773 0.074593455 2.6686237 1.699528 2.3621364 -5.1143804 4.926816 4.3025417 -2.376849 11.049393 -7.4538393 -3.7630994 3.1574621 7.874716 6.0988717 7.4908247 2.4185574 -9.537318 -2.763799 3.9922118 -14.263934 10.93689 5.7437954 -9.422987 5.6979117 -0.44039595 3.000951 -7.996534 11.337813 16.245646 3.6626263 4.7426295 -2.2524834 10.764453 9.972968 -6.689034 0.4757122 3.84083 2.9079914 16.644936 -4.433776 -6.495427 11.584464 -9.681546 2.0618498 7.560619 2.9036374 -7.2524524 2.3922048 -0.40202427 5.073469 13.838838 7.313013 14.277049 -3.2422209 -12.899317 1.0743475 -6.0497036 -0.67350054 4.3584313 -1.767317 21.689295 4.983802 -7.032251 -0.21117324 5.746313 8.308841 6.173416 -2.4598675 -2.503808 1.2945025 9.009882 8.537608 -1.7247018 -0.39495802 -8.515442 1.7608266 -7.5535836 -0.3006125 0.85800713 -3.1971612 3.4617305 -6.857621 2.385446 -1.2102299 4.8987145 4.036666 1.3026731 5.4389663 0.31526786 6.364535 1.122672 0.8709633 1.4092102 1.5028025 1.464836 -0.7070617 4.1829343 9.571856 4.4297194 -0.84927106 -2.4373734 0.29823697 -0.06919006 6.3791213 1.8947554 -1.372043 -6.291441 -3.002128 -4.3847404 5.9189625 -1.4219958 0.69307786 3.8960555 -5.728487 -2.1327004 -2.010331 0.1753899 7.568623 -2.8065333 -7.939891 -7.1795034 1.4679828 4.0832653 2.6174624 0.69171387 1.8611002 2.7909782 2.323102 -2.5471673 0.34931356 8.815235 -0.3740058 -10.2202 -4.48425 -3.487133 -2.0870364 -1.1860827 -0.7879167 6.757789 2.3614655 0.9764199 -5.19847 -1.7873842 -1.4887381 2.4673069 2.5941 -5.556587 4.1634197 6.071657 6.5551634 -0.21144179 -11.3677025 -5.702995 2.964823 -6.1024184 -4.8460155 2.412304 -0.106142096 1.2402414 -3.4375942 5.8321705 3.2654173 6.7825766 -0.7286109 0.8292717 0.9486649 0.1528409 0.21316609 11.822863 11.619485 -0.36117518 -5.2349806 5.1144977 4.757388 1.1726829 -2.7805512 1.0830044 -0.4060277 7.571381 -6.79396 -4.775355 -3.5519426 9.4474125 3.2421246 2.5220873 -3.8660247 13.149948 -0.68024623 3.4316728 -10.541296 -1.1554834 -2.868736 5.960278 3.0148454	Beta-D-Galp-(1->3)-L-Araf is a glycosylarabinose consisting of beta-D-galactopyranose and L-arabinofuranose joined in sequence by a (1->3) glycosidic bond. It derives from a L-arabinofuranose and a beta-D-galactose.
53297381	0.2435129 6.3199286 -2.3870354 -8.159558 -2.3639917 -7.5096216 -5.4607396 0.68685347 -5.379533 0.46993735 7.3403125 -9.157931 1.5342851 6.0213604 -0.1919314 -3.944766 -0.90656453 -1.1343277 -9.401734 5.421386 -8.940013 -3.2855024 0.0069421083 -6.751336 -5.743873 -1.5387285 2.3487225 6.376355 -1.9058534 -4.892263 2.5562224 -1.458452 -1.024307 8.513004 4.6489854 5.667824 1.6648571 1.274119 -1.3005322 2.7531564 -0.8400171 1.3528979 -2.4079707 -4.4547944 -6.4552836 -3.1802833 7.050162 -2.8188488 0.50336605 4.657362 8.146721 2.9826965 1.5727695 4.304456 1.1522495 0.23423073 4.4598813 -2.142607 -3.2124524 -3.146018 -1.2417959 -4.518282 4.500801 6.1331763 -4.8933234 2.9102347 4.730144 3.9995003 -0.66057885 0.6016007 -1.6977272 7.486255 -8.282795 -2.5956662 -5.2157974 -1.0468534 -7.416344 4.5325227 6.6072984 9.349345 -2.1365283 -2.9684486 -2.1138487 4.661083 2.4812255 -3.3503408 0.2133736 3.1109958 11.798097 -2.738767 -6.320398 -6.84398 -1.8549055 3.5744298 -0.6389799 5.4647784 2.0350623 1.3360156 -5.4654737 3.6998858 1.4709942 -5.457489 -3.511426 -2.91885 0.99016166 -2.2489967 -3.856858 -1.8080173 -2.3681686 6.206201 -5.8652844 -6.91261 -8.096313 -0.92909706 3.1153555 -3.067027 2.1952796 5.927812 0.2647168 6.6280713 4.683272 -3.4801147 -4.6997952 -0.2813772 7.0154104 -8.632943 13.479023 9.62368 -0.22663409 2.5814412 10.033592 -0.8950067 -11.398688 4.3777924 7.2078466 -0.14134657 -3.2783852 -2.0738683 6.914611 2.208068 -4.3350277 -2.5359468 -1.7103008 4.3148217 8.117377 -11.298135 -2.7686303 3.5413437 -6.9503975 -0.8489874 2.8981435 -3.9662468 -9.156618 5.0588245 -0.87868166 -4.405527 2.9403846 2.8520432 3.3119304 -8.818871 -2.4702654 -1.2962129 -4.9325953 -5.9945974 1.501047 -5.315643 11.474399 4.27496 -2.0501935 -0.55991817 -2.670509 3.0866416 5.6109567 1.8470453 1.5255 -6.069085 7.8794413 5.762211 -8.900906 -6.9510136 7.690717 0.26996294 -2.6937704 1.6778828 6.42165 1.2928817 -6.321173 5.484417 1.2523221 4.6365523 10.641452 3.2631721 0.9158814 -7.1331677 -0.5703263 -5.6739345 3.3316078 1.0829873 0.33018482 -0.39881948 1.7049866 -3.4488978 1.9531428 4.55133 -1.7703415 1.3723707 2.820691 0.38313827 7.1393714 2.6604927 0.606913 1.9923453 1.7758726 4.8558373 3.859255 7.361837 -3.8929064 3.7910125 -1.0162858 0.47485402 2.224162 -6.6995983 -6.6760798 -2.893875 -9.803405 1.2280633 3.775469 -0.62543964 -2.7951093 1.6904022 3.7659483 9.4248705 -3.6960454 -6.0698814 3.9975145 2.5053184 0.41512704 2.1511872 1.349496 0.6271009 2.5720642 -0.96493095 -0.33174542 0.17515773 1.1610919 -1.0981926 1.4696513 0.9803584 -5.4916325 1.9259185 4.889898 4.672043 4.4391484 0.9690276 -5.2889767 0.007380478 4.836756 -0.66646874 3.653281 -3.1277378 -0.055700775 -2.3045478 -5.6733575 5.7181063 -2.7072787 2.1790833 -0.6705025 3.4017673 3.460469 0.8688617 1.6338973 -2.2069259 1.2855994 5.582708 11.363799 -5.687265 3.9578075 4.2087827 -1.3814752 -1.926306 -6.646918 -0.8155292 -3.1847217 9.038238 5.2837205 1.6394571 1.1644701 -0.65400386 1.9230394 -2.836293 6.9980493 0.8097498 7.377212 -7.888536 -1.7037257 -10.010418 -2.7871077 2.9858685 0.6080241 1.7146442	Benthiavalicarb-isopropyl is a carbamate ester that is the isopropyl ester of benthiavalicarb. It is used as an agricultural fungicide. It has a role as an antifungal agrochemical. It is an organofluorine compound, a member of benzothiazoles, a carbamate ester, a valine derivative, a valinamide fungicide, a benzothiazole fungicide, a carbamate fungicide and a secondary carboxamide. It derives from a benthiavalicarb.
795	-1.9585019 1.0222241 -0.52265346 -0.42125073 1.1965474 -1.8463025 -2.6662943 0.84656966 -0.4551108 0.467762 0.13656755 -1.0956595 1.3956654 1.6777456 1.2383981 -0.19642796 -0.9020963 0.89814925 -2.418291 1.2617894 -1.8810427 0.177753 -0.7376372 -1.0366238 -0.8229368 0.32653332 -1.3336251 0.46133605 -0.69793063 -1.114219 0.23718885 -0.16226292 1.5052781 0.2953134 0.1415305 0.6003084 1.516575 -0.005123522 0.89794534 -0.13217632 -0.4959191 -0.14195153 -0.15605775 0.087958984 -1.1680533 -0.74851596 1.6578279 -0.7188523 -0.35912368 0.046600897 1.4349104 -0.4244308 1.8993323 0.5447091 -0.3740017 -0.8642325 -0.26030737 -0.886333 -2.2515893 -0.0657597 -0.4227578 -0.7852879 1.0453695 0.88638306 -1.1445261 0.015414979 -1.2088313 0.20356472 -0.66106784 0.06983332 -0.75396764 2.096022 -0.90699434 -1.2629693 -0.9023592 1.2469623 -1.8343794 -0.039786562 0.85886246 2.2057352 1.337043 0.5121947 1.4230247 0.56043553 -1.2934562 -0.040735397 1.9322413 -0.51552415 1.1417086 0.014875919 -2.0013297 -1.2403532 -0.2107395 -0.013213694 -0.14695778 0.41690296 -1.3892478 0.87146735 -1.6061321 -1.2235384 -1.5347285 -0.123941824 -1.0978699 -1.6077752 1.4641515 -0.67409927 1.0545136 -0.9864077 -0.38042426 0.9166067 0.21094899 -2.5629482 -0.7850621 -0.87395495 1.9675546 -1.2364197 1.8025723 1.1440334 1.699247 1.0128298 0.7371683 -0.8672752 -2.4288235 0.07594532 2.4824288 -1.6478038 2.6722243 1.0225928 1.744664 0.42647317 1.5144686 0.85795397 -1.8737016 0.5468819 2.8292704 0.86327904 -0.02340346 -2.535803 1.3826836 2.196726 0.4328655 0.1398284 1.1340473 1.6422087 2.064165 -2.1036139 0.28255126 0.07657857 -2.8471801 0.6764256 1.8627591 0.33029976 -4.1763177 -0.46276897 0.3302778 -1.2489218 1.5527585 -0.29250577 1.1220273 -2.5240147 0.34118658 0.48300296 -2.1047807 -0.3816912 1.1709282 -2.474527 2.6262634 0.39414662 0.028402422 -0.552977 -1.1516579 -1.3595489 2.049614 -0.6718993 1.3408012 -1.3499045 0.0755271 -0.33602083 -0.2707395 -0.270357 1.5861925 -0.7486987 -0.26109478 -0.92526525 3.1608996 -1.4049 -1.8490452 0.7992932 -0.8119779 -0.3637135 4.984215 0.2417215 -0.989813 -0.99240035 -1.3117911 -0.62556833 0.17211424 -1.025222 -0.35792214 -1.2887244 1.9909694 -2.814658 1.2328424 0.5067793 -0.6587435 2.0505865 0.5711346 0.27173445 2.418891 1.795231 0.77004284 2.3621905 1.6021204 1.9734951 1.8278978 1.1574616 -0.6462209 1.4818442 -0.88580245 -0.71770126 1.3190985 -3.984672 -1.6952425 -1.334364 -1.5095034 0.017838925 0.95721024 -1.5568274 1.0961361 -1.2915667 -1.6599388 1.5396874 0.6990113 -0.5114337 0.42944157 0.6044561 -0.23655216 0.6057422 0.98029 0.7496499 0.5377504 -2.0675964 -1.9235127 -0.056436576 0.9505526 -0.91951156 1.6945606 0.20176831 -1.3884135 0.10510828 1.3537375 0.8557486 0.9867344 -0.27694324 -1.1351786 0.80926555 1.173451 -2.723739 -0.31197304 -0.87105614 -1.0266166 0.051515706 -1.4433532 1.2652879 -1.9119539 -0.7681096 -0.7910392 0.46191177 1.2940139 1.3367884 0.19622861 0.16355535 0.7285828 2.247584 3.0036037 -1.9674498 1.9070859 0.6507034 -1.1745086 -0.6351329 -0.1982194 -1.8408011 -1.4649689 1.7859566 1.5515289 -1.550312 0.58183515 -0.72339725 0.107416034 -1.4360011 1.8109478 0.863737 0.61139655 -1.0775415 0.08424386 -0.23392442 -0.24506311 0.2672008 1.1313877 0.15421042	1H-imidazole is an imidazole tautomer which has the migrating hydrogen at position 1. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and an imidazole. It is a conjugate base of an imidazolium cation. It is a conjugate acid of an imidazolide. It is a tautomer of a 4H-imidazole.
47318	0.25405255 4.610117 -3.5331016 -1.8999081 0.8554574 -0.018966384 -3.6645744 2.7514303 -1.2154821 1.7113214 2.2316413 -3.4138682 2.7864676 6.953434 2.0083485 -2.3694496 0.70294726 0.8187871 -4.732715 2.525577 -2.6496315 -0.18621522 -0.94973797 -2.549709 -2.288878 0.27471834 -1.5570523 2.2663906 -1.7943057 -3.3452034 0.4560922 2.206629 2.7259367 4.0441 0.8607406 2.4635375 1.7125065 1.1707073 0.52000695 -1.5345079 -0.6648915 0.43450862 0.7408045 -1.339694 -2.6481552 -0.5150963 5.714614 -3.6503377 0.07044624 -0.9082482 2.929668 -0.9197694 3.7790074 3.344968 -1.2215579 0.24239878 -0.036650322 -3.2736464 -2.7104619 -0.9909406 0.07078226 -1.5702667 0.78081864 2.8991127 -2.6618388 0.31521454 -1.7268993 1.612249 -1.7536981 -0.20741177 -0.6210109 2.9648156 -3.843116 -3.0798132 -1.9080613 0.6417665 -4.9367857 2.1648304 5.503532 4.2708864 2.3635802 -1.542118 2.6600788 2.1363509 -1.547895 1.5960982 2.362343 -1.0613284 4.304351 -2.7055945 -5.370142 -3.376588 -0.21472836 -0.0047524124 -1.4174129 1.6471527 0.41324347 0.9837852 -0.9042181 0.22504328 -0.6764543 -5.097616 -2.785179 -2.6275778 1.760488 0.05460237 1.0891817 -2.18035 -0.2994956 2.1075199 -2.0769567 -1.754682 -4.0707226 -3.8894582 1.3275024 -1.4871796 2.8165855 1.3931258 0.97251207 3.8539019 3.299851 -3.1455219 -4.1002455 -0.45316023 5.8103795 -5.5384207 7.4233456 0.65796226 1.9647082 2.7366412 3.3345594 -0.8471664 -5.388502 0.67794514 6.5188026 0.073481426 0.16946808 -3.4167447 2.045995 4.956344 -1.5809115 1.0882019 -0.44894361 2.6615527 3.61041 -3.6749868 -1.9622225 2.4911792 -6.152408 0.97080415 4.951964 -1.6473913 -7.347592 0.5681062 -1.6222674 -3.6387727 1.6228395 0.9063542 1.4114219 -6.774524 1.3190776 0.13719317 -6.4289527 -0.07278697 2.1606379 -3.6379464 5.439608 2.7224627 1.0530769 -1.1499041 -1.7155983 -2.7797165 5.538804 -0.89748687 1.860807 -2.9592714 1.4507072 -0.50787896 -0.64488703 1.4896842 2.6413147 -0.78069633 -0.56009805 -2.6075747 3.814253 -1.8748151 -3.8786554 2.810597 -1.6043551 -1.3473002 9.82702 0.027570592 -0.62675124 -1.6814914 -1.5032858 -2.9203126 -0.8174677 -2.2810361 -0.20682529 -2.028974 3.6356661 -4.9781857 2.0047169 1.7631385 -1.1556472 3.6124003 -0.41154525 -1.5566871 4.982965 2.4304824 0.9124893 5.9264054 5.082478 5.5212827 3.7141418 2.7567558 -0.40080014 3.736379 -1.6996243 -0.6518304 2.4333346 -9.058152 -3.4951756 -2.668217 -4.3572197 -0.19757937 5.776334 -5.103895 1.8677199 -4.6587944 -0.7646048 4.8486733 2.1546288 -2.9986675 0.49389985 2.2521617 -1.8762546 0.67743206 2.9808767 1.4588721 2.1480515 -5.6916075 -3.4021845 -0.6876177 -0.05494228 -0.15712267 5.336851 1.4661645 -2.5371096 0.2614042 1.9184107 1.8362886 3.870638 -1.2882482 -2.1932466 1.7390395 3.677095 -2.8658962 -0.79923856 -5.0503654 -0.6642578 -1.1863985 -4.5008636 3.8166342 -3.5436766 -0.12409402 -1.7930725 0.6205294 1.3659132 4.178201 0.29235655 0.92627686 4.29207 4.696769 5.553755 -5.3568296 3.694688 3.0081286 -1.3790474 -1.3253218 -2.0461743 -4.494808 -3.1841583 3.40345 2.7302322 -2.266931 2.2164004 -0.26277632 0.054119386 -2.2839487 2.6033118 1.1539462 2.136711 -2.4629028 1.5376339 -2.9332488 0.5805589 3.221403 -0.22784828 -0.7682218	Oltipraz is a 1,2-dithiole that is 3H-1,2-dithiole-3-thione substituted at positions 4 and 5 by methyl and pyrazin-2-yl groups respectively. It has a role as an antineoplastic agent, an antimutagen, a protective agent, an antioxidant, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a schistosomicide drug, a neurotoxin and an angiogenesis modulating agent. It is a 1,2-dithiole and a member of pyrazines.
135563676	0.6027229 3.301193 0.8396536 -4.987135 0.3317664 -4.2108965 -1.1322746 3.972395 -3.535075 1.4484174 3.5218089 -5.191781 0.8194646 -2.8823526 -1.2235591 -2.8879871 -0.5391146 1.8305122 -6.6188827 1.192312 -4.3900514 -4.5845857 -0.13392255 -7.5839114 -1.3760617 3.842181 1.8244371 3.4714983 -3.737463 -4.9428334 0.33460408 -3.8310835 0.2254001 5.1939616 3.069481 4.525984 -2.579042 7.623468 -0.41715127 6.0916944 -2.412634 -3.520198 -0.5168963 -1.181912 -6.666525 0.40005854 -1.1620625 2.4039629 -1.3980585 4.940402 4.394773 2.8114355 2.8878145 4.0755863 3.6824784 -2.405969 1.9177865 0.25560683 0.59484124 -2.210466 -0.2876771 -6.0749183 2.716966 6.6890984 0.9470297 1.5906789 1.5102051 -0.19928189 1.5334237 -0.06014982 0.557988 0.72334015 -4.0844994 2.1979218 -2.2855995 -0.7468626 -1.6721724 1.9512109 0.4925695 2.1610317 -5.0727854 -2.9677198 -0.5523829 4.7183223 2.4838161 -1.8331078 0.4097905 2.7952042 6.486337 -2.0554776 1.1393268 3.0480795 1.6718671 1.9903077 0.6041914 0.63015616 1.4099098 -0.51207525 0.72232056 3.087253 2.9823534 2.2398696 -3.6178987 -1.8695141 -3.4448617 1.3060915 -1.0370436 1.0287154 0.7116962 5.1022487 -3.4531217 0.9416934 -4.91886 -0.43476143 0.4540852 -0.829664 -0.57583773 3.4919918 2.941612 5.3568916 5.1259823 1.501802 -4.2375817 -1.36826 2.5483634 -6.676829 5.708873 7.10202 0.1190986 3.5697687 6.834568 -1.8518999 -3.8447893 4.0008955 4.993045 -1.511378 1.0997247 0.87902194 10.068732 -0.043656886 -3.0044756 0.29460302 0.27994365 4.1145844 7.6892343 -9.559273 -3.1840808 5.8002157 -4.293329 1.3722926 1.7068772 -0.65894705 -4.813629 2.1108873 -2.3519194 1.5289398 5.414661 5.2432804 8.5261 -1.608966 -7.4951005 1.0015229 -3.3726337 -4.643851 3.7903588 -1.6430373 6.208553 5.0828366 -3.999077 3.0486956 1.4252173 5.6530247 0.4340806 0.8888511 -1.642137 -0.6847559 9.489202 5.351783 -7.6504555 -8.624385 1.9349284 -0.49491298 -4.626525 2.7661593 4.878238 3.1306803 -2.097376 0.5236056 3.0055144 5.0989876 3.3345475 7.364804 -0.02370733 -1.5417025 -0.9089048 0.74036074 1.8612422 4.198908 2.554718 -0.34756744 -4.674734 -0.90667856 2.1161091 3.4146256 -0.6476012 -3.916811 1.7166394 1.3478117 1.2389275 1.8711911 -0.82934994 -0.45293483 2.760791 -4.0471816 2.1558027 0.5991288 -6.1397023 -2.0947883 5.1295476 -1.3455093 -1.6119524 4.2130046 -3.9055226 3.650068 -10.224123 1.2647004 -3.053389 2.132269 -4.850633 3.953625 0.15310475 1.3616124 -4.947944 -2.8284295 0.95072716 0.840963 5.6917553 0.21031696 -2.972394 0.32102346 0.2572457 -0.8350415 1.4194558 -0.95871806 2.6535516 -0.27127773 1.0519043 -1.6694102 -3.336674 3.6159432 5.4448586 0.5779035 -1.4143294 2.1370287 -0.32978827 -1.8410156 5.128247 -3.392035 -2.638706 -2.4367821 1.4080105 -4.565026 -1.0879272 -1.956891 2.4460375 0.13656276 1.5971236 -2.6789882 5.6209335 -3.0015335 -2.1003947 -1.5222322 1.7133065 2.8696206 2.1393507 4.621575 -2.9431942 -2.14948 2.252058 -1.9288375 -3.8986104 0.23003379 0.06610365 -0.34571856 6.1186604 1.3968648 1.244579 -0.09762715 4.1602225 2.2242484 7.448535 -0.6845002 4.741226 -1.8100446 0.5760763 -5.8622074 2.3526921 -0.4434015 4.0448265 3.2411833	N-decanoyl-(2S)-hydroxyglycine is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of decanoic acid (capric acid) with the amino group of (2S)-hydroxyglycine. It derives from a decanoic acid. It is a conjugate acid of a N-decanoyl-(2S)-hydroxyglycinate.
135413536	-2.9912505 10.815279 -4.6946487 -0.2469643 3.57657 -6.3762317 -17.043423 0.38212788 -5.520282 5.78122 10.787518 -8.259007 -3.817235 19.671337 -2.8207178 2.9704444 11.365716 -2.460587 -17.703835 11.4545355 -18.181204 -1.0135223 0.6089324 -11.511651 -8.239299 -1.2105451 0.7856125 11.056798 2.2329526 -1.6064891 -1.8963783 2.0707674 7.047735 11.867484 1.4214839 3.9500556 14.747104 3.6522489 -6.1513534 -4.468608 -6.632849 -1.1410148 1.0824068 -5.7326746 -8.078031 -7.161008 12.011194 -7.9786863 3.0016286 2.1211991 9.42814 5.2853622 8.237032 -1.7002273 -4.258272 3.3941648 0.18142676 -8.986395 -8.723835 -4.0877323 2.464499 -0.558266 1.3871452 5.3838563 0.9048644 0.8351849 3.1349835 2.155845 4.528329 1.8479545 -4.259418 8.44656 -0.009529877 0.38292253 -5.160972 -4.634718 -2.310783 11.389786 16.26659 3.8987026 7.8111963 -5.766269 1.4223827 0.45856577 3.2152624 -8.182602 5.1716638 1.4201484 19.771559 -3.8566415 -11.993155 -16.733528 2.0828698 -0.15133297 -3.0419564 5.3791966 2.9863892 -1.8784704 -8.1621685 6.0389752 3.6102993 -5.6665716 -3.4036822 -3.961194 2.0797257 7.249726 0.4197361 3.128173 -0.0067451447 9.037301 -8.560379 -5.3809953 -1.6823657 -5.0458636 6.2154016 -10.070848 -5.236708 2.5329604 2.4955192 6.331552 8.356046 -6.629903 -14.066049 -4.536487 6.6124864 -13.045951 16.940645 12.765763 0.5411619 8.26259 8.888767 -5.919361 -20.586756 9.990354 15.626735 9.007185 0.48678666 -7.0407476 4.040948 7.201252 -3.0563807 2.2922974 7.804149 13.774762 16.474731 -15.677723 -7.1721573 11.849838 -13.163807 5.2044244 6.99726 -9.009717 -12.604529 6.9575596 -4.766449 -3.6851099 10.65 8.178344 3.0229416 -9.936182 -0.18347085 -2.100458 -9.567592 -3.8844051 -1.4376922 -7.483532 20.097546 1.3009348 -4.448604 -5.74993 -5.4331284 -2.3776338 16.275837 -4.247267 12.330638 -11.2015085 11.304471 1.1876925 -6.5783796 5.168283 13.87223 1.9714199 -4.782135 -4.434755 15.614436 -1.471781 -10.441025 3.5060687 4.9395685 4.112244 21.649548 2.4793358 -0.48565298 -11.003661 -4.697535 -2.5342057 4.1483927 -3.4390712 -4.3166137 6.3477926 7.4575133 -4.6954784 3.8027987 4.690809 1.2742947 6.699855 -5.00215 -6.350838 8.706642 6.354872 -1.8273106 7.6584444 1.6351519 6.6081796 11.524241 7.1041884 -3.446574 6.323857 -11.852054 -3.6148987 9.47182 -16.35969 -11.806111 -11.354761 -12.23465 -4.5733104 3.5678697 -4.1779637 4.0585775 -3.0407445 4.6648855 18.96666 5.6618233 -4.077472 -0.88963115 5.214602 -2.527857 8.671037 2.991559 -2.3310301 3.1438627 -7.659109 -7.078475 8.529953 1.3135402 -2.089732 10.147078 5.7237315 -11.989321 1.1637981 7.5517364 14.904434 14.634045 -0.120362684 -13.982094 2.7302089 6.62503 -14.34711 1.258678 -7.2415457 -5.367581 1.0829878 -8.0257435 4.06503 -12.096242 -5.8094835 -0.37125453 -1.3236268 3.5153394 4.4358234 5.803383 -2.603401 3.965129 8.271217 26.22032 -7.157976 3.9931116 2.8953032 -3.8100865 -3.5978527 -16.35661 -6.4603677 -14.80021 10.800776 8.413581 -4.6851892 -4.435228 -10.225426 3.8832507 2.2369356 5.145111 3.617404 17.06559 -8.18115 6.1847878 -15.075031 -1.0643967 8.596709 2.8337612 6.689674	Aprepitant is a morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. It has a role as an antidepressant, an antiemetic, a peripheral nervous system drug, a neurokinin-1 receptor antagonist and a substance P receptor antagonist. It is a member of triazoles, a member of morpholines, a cyclic acetal and a member of (trifluoromethyl)benzenes.
10121947	-4.2722473 8.717193 3.0301628 -3.0160608 1.0652075 -25.182848 -3.3982232 2.725687 11.888758 3.0840056 6.7970924 -13.780381 -9.250424 19.1721 11.963571 -1.6339277 10.532694 -7.5619326 -32.785397 14.750688 -8.800029 -18.353825 -8.732088 -10.482945 -5.5111127 1.260363 0.4536431 11.882783 -1.2236865 -5.9936023 1.4208374 -0.57605064 8.126398 10.340588 15.731416 3.7967966 -4.031212 10.135529 4.074568 -2.776753 -10.812482 3.7239647 -3.676274 -6.5169783 1.667876 -0.80338204 7.6436143 1.6184696 2.6083302 25.007416 11.209172 -2.2647786 10.053309 4.474181 10.261071 2.981725 -9.776836 3.0504258 -5.488306 -3.0669346 -0.34626764 -8.637997 -2.1848726 4.672889 -5.159028 -1.5468589 3.6367671 5.6430717 -3.5842 -1.7010286 4.715404 1.806285 -7.162249 4.9851074 -2.1977186 -10.460442 -19.393314 21.204762 6.8207345 8.773343 -4.4445553 -11.324335 -3.716529 1.3650011 5.293036 -1.7433283 6.911124 -0.06561914 15.782711 -8.306438 -2.039975 -8.61756 -1.3866087 1.2087287 2.5402553 -3.9299448 8.876659 3.6137395 -5.078999 -1.6317263 7.136376 -8.393651 -18.469687 -1.6458393 13.743764 5.7926154 -0.26933065 -1.7054782 4.696431 0.6691254 -10.525879 4.085298 1.9616756 -2.5401218 20.091736 -12.895143 -3.8588176 1.4274617 12.180668 14.248116 13.4273 3.1664603 -16.353205 -6.144471 12.196096 -22.216791 16.79756 11.401832 -17.088419 7.9597497 1.5633317 4.870305 -16.541298 11.77346 29.33661 10.951859 3.079467 -7.743599 15.482237 19.249142 -10.992877 -2.1507616 1.8093932 9.079867 29.316555 -11.790332 -8.204032 12.831831 -15.880647 2.6202888 17.71235 -0.56263524 -22.525429 5.2378297 -5.818341 9.029033 21.105131 8.960323 15.086037 -12.212773 -16.382538 2.05854 -8.060188 -5.1147413 15.537581 -4.826156 34.67673 10.0133095 -8.605185 -4.0398183 6.4575195 11.28987 13.612255 -6.162882 -0.7999697 0.8650085 13.948091 9.414825 -5.9564295 3.7802303 -5.6566668 -0.7794876 -18.09505 -3.9538906 4.730181 -6.1304245 -2.0402868 -3.3855667 1.049068 -0.2621144 11.558382 3.1173716 2.6167057 7.041825 -7.642389 5.770244 4.8867507 -0.9500773 -1.3560333 -1.49131 2.8198485 -9.490594 7.0315638 12.962789 2.6830192 -1.5515103 -5.4972863 -1.7393223 3.9381037 8.283442 -1.1340116 4.42856 -7.1112967 -2.9596171 -0.011688024 7.7340035 -3.0632946 5.6999617 2.766782 -10.535592 -0.31599984 -10.46964 -5.6194882 5.322882 -8.452148 -10.641842 1.0980709 -1.3428581 7.566851 -3.4112926 4.6604075 10.859325 5.8482013 -0.38487524 -8.11476 -1.3091351 7.7373 0.7685001 -11.556411 -7.305988 -2.5523062 -9.6299095 -6.7234664 -1.0384605 10.117701 0.729703 4.6771894 -6.326123 -4.5215993 0.39201972 3.4783642 9.230412 -1.7499292 4.8461084 2.5021079 6.9753814 2.8108776 -19.322414 -3.6093547 -3.7944326 -7.160072 -10.417864 -2.3706129 5.2679515 -7.0311184 -3.5420756 5.7234573 3.305278 7.8818502 4.4716597 5.9810233 -2.108702 -0.65821344 12.695208 22.731829 11.925711 4.5411515 -0.9112991 8.23112 3.021212 -7.909832 -10.769989 -4.3990645 5.535056 13.842944 -12.911736 -1.8337432 -4.0119233 18.326023 6.1719494 2.7764165 -3.275644 22.16988 -2.6472793 6.6739764 -15.643113 1.6020943 -5.6035113 9.079201 7.131521	Quercetin 3,7-di-O-beta-D-glucoside is a quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 3 and 7. It has a role as a plant metabolite. It is a quercetin O-glucoside, a beta-D-glucoside, a monosaccharide derivative, a trihydroxyflavone and a polyphenol.
5282242	-0.51226735 5.0928 -7.3036575 -2.4007704 -2.9736402 -7.8008685 -3.4396114 1.9297655 -2.6532118 5.354244 1.2701017 -6.2300696 2.358853 2.9822214 0.34185383 -3.5202785 3.5193977 -0.35594922 -8.20166 6.427726 -3.2052767 -6.692564 -5.407386 -6.764672 -4.0550866 0.5219043 0.980149 6.234542 -3.5645943 -7.5523252 -1.343035 -0.54322034 3.4633284 9.527904 5.460819 5.2772374 -1.8792193 1.1637557 0.3349541 3.3843284 -2.957344 4.3239584 2.933647 1.9756156 -6.1646123 -0.8212942 6.6708536 -4.0116158 -3.4230583 -0.05714346 7.1099396 0.89410865 5.557019 5.2851067 2.2697015 1.435362 -0.76115865 -2.3545246 -0.997715 -4.789478 2.693924 -6.173167 1.2536746 7.2359004 -8.264888 3.791555 2.8308067 3.1504931 -1.3724422 2.4163096 3.3141923 6.8386087 -9.841079 -4.782639 -4.4328003 -4.3537297 -10.617674 3.751507 6.2179174 6.9206834 -2.7594147 -6.698496 0.012586324 6.6486235 1.7323391 -0.02785942 0.9465161 3.18236 10.037187 -4.0463142 -7.229851 -2.706465 -0.20797618 7.31476 -4.7159066 3.1790504 3.7165482 -3.7347116 -3.9192665 0.021640182 4.222829 -8.040368 -8.919586 -3.885561 3.919818 -2.6753173 -2.2616506 -2.3891082 -2.3733494 6.7032175 -2.2179909 -1.8365006 -9.570784 -3.2921064 3.047748 -2.2265167 4.57294 3.2087417 2.013712 7.880284 3.6615298 -5.84899 -3.9360676 -0.070006505 6.8708696 -7.18798 13.678801 5.675936 -1.4292519 6.285712 6.3759284 1.7299203 -11.168894 7.217205 11.550138 -1.8646619 0.85980827 -0.94308144 9.229233 5.525235 -2.8774626 -0.6310391 -0.48740175 4.476648 10.84261 -7.912904 -5.1798906 9.459485 -8.264212 1.130883 4.987013 -3.2428308 -8.207086 1.881594 0.6164576 -2.5436912 8.843937 4.7149277 5.287965 -8.440778 -7.2023997 -0.94488716 -10.39249 -1.411624 0.60378534 -8.623062 15.193075 6.3104825 -3.4046602 -3.3532808 -1.6160522 -1.002005 11.034213 1.1706896 1.1726339 -2.8166575 7.693608 7.428216 -1.9516414 0.73643297 3.5836535 -1.4073882 -4.217431 -4.044643 5.017169 -1.4707221 -4.5750585 2.401945 0.87756664 -0.6845226 13.30055 0.628946 5.2147484 -1.81055 -3.6341305 0.09255999 4.4821815 0.175883 0.8375345 -1.8336883 -1.6703067 -8.367257 3.3816245 6.812105 -0.1696206 0.6549733 4.1053576 -4.5272174 5.861778 2.8521774 4.350479 3.816117 4.1800456 3.6022835 7.2495565 5.276033 -3.9495287 0.529917 1.5440242 -1.278378 4.106675 -4.3235335 -6.0408535 0.15400314 -11.003268 -1.0940332 1.6501025 -1.7337096 -4.389984 0.043586493 2.2540689 4.645001 -1.2712486 -3.362136 0.17901741 2.7661011 0.08337158 -1.4549689 0.34511316 -2.1824572 1.639593 -6.320227 -3.3370302 -0.89194477 -1.4292282 -3.4307542 3.5030003 0.25635338 -3.522309 0.26014158 7.695556 5.461731 -0.7907175 1.233583 -2.8603945 3.8776119 6.1545954 -3.8906338 1.6592362 -6.699939 -2.2791278 -6.673901 -7.0469203 0.123904616 -3.3615448 -1.533689 2.9073584 5.208089 3.7789767 1.7419899 -2.71469 2.8590674 4.8252087 6.651012 5.8518195 -3.9105508 0.23929304 0.69574124 -4.188253 -1.9883842 -6.160456 0.1280682 -0.22254696 2.6929333 2.8281713 -4.084608 1.4033377 2.8988433 1.369935 -1.5999744 6.914323 -4.7716236 5.913486 -1.3753316 0.69631916 -10.002714 1.5385408 3.5183527 2.7690125 3.290061	Ceftibuten is a third-generation cephalosporin antibiotic with a [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino substituent at the 7 position of the cephem skeleton. An orally-administered agent, ceftibuten is used as the dihydrate to treat urinary-tract and respiratory-tract infections. It has a role as an antibacterial drug. It is a cephalosporin and a dicarboxylic acid.
71581080	4.3161583 5.813331 -0.2313585 -19.50762 0.015740827 -10.799758 -1.3170878 10.718578 -7.525888 5.5855956 6.9863143 -24.848299 -0.72981143 5.089828 -3.8202257 -9.807486 -7.7769985 -1.2556939 -14.264483 2.7802923 -20.187542 -8.445265 -10.046553 -20.323385 -12.264209 7.882311 2.29801 24.258104 -12.470558 -11.096448 0.9402158 -6.3865085 -8.547986 12.713592 19.379974 11.120178 -7.092786 13.272616 -12.00069 8.065758 -0.71504366 -13.303488 -4.4352384 -9.809831 -22.150509 -0.86062825 0.6303573 5.654098 0.6869019 13.835618 12.01896 -0.18751213 7.002088 7.559333 9.400745 -10.902872 5.907477 -2.4771445 -2.200921 -8.616262 -5.756574 -22.607403 12.187376 25.778929 3.9973292 7.203291 7.8604198 -2.0044112 5.7342033 -2.7323444 -1.7792383 6.863532 -16.73882 5.8862524 -8.600949 1.642889 -9.422976 15.77414 5.092805 10.131868 -13.354583 3.5360272 -1.3517151 8.778058 3.3957856 -7.5455556 13.4475975 6.265999 30.930202 -5.4256315 -2.6186724 3.730803 5.346267 -5.9385962 -2.6289034 9.058752 -0.31700373 2.7834806 3.2330031 12.405757 8.085373 10.289664 -7.8765044 -5.796102 -12.379909 4.4314127 -5.2000637 2.5819826 0.16121095 18.686487 -13.711803 -4.50951 -19.23388 0.83320874 2.335556 -1.7377845 -1.6363349 5.8312907 9.635154 19.338758 18.985136 9.048494 -14.3697405 5.649413 0.13663854 -24.692352 20.527489 25.379482 -3.3040886 4.2757087 26.723978 -10.409045 -14.331244 9.316496 8.271489 -4.7177835 0.9126436 7.442122 29.206062 -5.0455103 -13.551642 0.88833153 -2.0311606 10.515029 14.282548 -29.931974 -4.1786785 14.605087 -14.05028 2.5147688 -0.16198331 -2.907783 -19.250233 10.467313 0.7699386 -3.0598247 8.02461 18.837566 19.610321 -0.50683266 -12.591724 4.2759933 -9.13365 -18.11166 4.3697953 -2.6250725 11.771461 11.165394 -11.251656 6.249903 5.413563 20.84069 -5.6811466 1.5670639 -8.569096 -13.2658825 22.290516 14.707097 -21.562109 -31.76452 6.3332305 3.3313346 -5.917815 3.3269913 12.521209 10.285444 -1.2801808 7.8958397 9.228341 18.97928 5.266494 26.327538 -7.2957244 -8.550715 -1.2073425 -3.150405 0.76221204 9.018577 4.1199503 3.5619442 -10.724709 1.8780069 8.72272 13.801297 3.2903347 -8.269471 3.2589173 -0.66388035 6.657335 5.2196445 -4.5038233 -7.9955134 -5.394705 -11.222311 -8.518802 1.4214425 -4.8099236 4.287028 16.232328 -2.2784874 -6.6370115 2.5467596 -9.818127 5.600739 -30.971357 0.17140003 -9.490834 4.721753 -10.697256 13.467314 3.4877753 5.9584723 -9.994855 -10.943093 12.782511 -3.5227053 18.396559 -2.6264067 -3.5195708 -1.7725127 -4.7315216 4.879463 8.031065 -7.6426525 11.565717 6.0793033 -3.1649692 -5.3923616 -7.367619 4.2229404 8.336145 -0.33394414 5.0616827 5.5014553 -1.6684483 -4.4883833 7.3064284 -8.929056 -5.3666334 3.617074 4.109964 -3.739617 -1.5395458 -1.1163725 16.784723 7.007248 4.0109706 -2.5217538 9.743217 -6.525478 -3.4455 -10.30184 2.2043493 -0.8797685 17.647058 11.514543 3.03589 -2.9277499 7.5757694 -4.991408 -10.585058 -0.53523654 -7.9026546 1.9806051 17.983328 1.7844003 -5.4398174 -4.1383314 9.87438 6.2592597 14.941123 9.894636 12.514461 -12.496542 -1.7138642 -21.71962 -0.034347594 4.0248737 3.2239256 9.540845	2,3-bis-O-phytanyl-sn-glycerol 1-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate; major species at pH 7.3. It is an anionic phospholipid and a 2,3-bis-O-phytanyl-sn-glycerol 1-phospholipid anion. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate base of a 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate.
440122	-0.050807893 12.237978 0.23461097 -3.4489262 3.0775857 -16.825335 -2.8836575 8.375958 5.788325 5.0689745 5.6815004 -12.180138 -4.0425463 9.382564 4.119151 -2.8641496 2.6615345 -2.3989217 -20.657156 9.486371 -10.517859 -9.990626 -12.416394 -6.2859797 -9.35589 1.7774293 -0.106333315 7.2897277 -0.5333995 -9.10666 1.8053052 1.1938821 3.911098 6.2962303 11.414515 3.0140111 1.1707432 8.950398 3.647752 -0.08728756 -8.34822 3.2733316 -3.5490549 -1.7934765 -9.597543 -0.03845671 3.6159835 1.7456044 -0.55146307 8.977732 9.405572 -0.91041636 5.6317472 6.599572 10.031716 -2.2266476 -0.6983409 0.30305678 -4.923066 -5.6319633 1.8725834 -6.523057 6.3123865 6.1923695 -6.916536 1.464818 3.2400002 2.8657925 2.030146 1.0011172 0.9108404 3.3531513 -9.882194 2.7923536 -1.8148255 0.7020535 -10.151931 7.5753736 2.0966697 4.710385 -4.4563127 -6.657945 -0.04356402 5.945074 0.8737988 -2.11632 6.5556827 3.0607333 7.35362 -5.8812485 -2.8122118 -3.6453843 2.6143584 0.6668129 -2.1331255 0.062848404 6.0528774 -1.4302921 -1.3674629 -1.5814996 3.304323 1.3973575 -10.759388 -2.368643 3.5641496 -2.3323796 1.0689381 0.9671928 1.7320392 9.074115 -7.849813 -1.2620187 -3.5831885 -2.8365107 9.033307 -5.089536 0.3405071 4.211256 9.744564 8.226087 9.339689 -0.7550204 -16.368374 -1.6550106 7.8298736 -9.687894 18.399738 9.44255 -5.200575 7.2791553 5.060213 3.4808547 -11.427485 11.562025 18.217876 1.7340173 3.6359189 -3.4799094 16.522955 9.702527 -0.19920704 -2.2352993 3.3693316 8.884887 15.99306 -10.278739 -5.632509 13.843804 -13.165377 2.3437617 10.203579 -0.6179362 -16.023766 1.6463722 -2.141726 2.879446 14.689951 9.721225 13.121961 -6.034327 -8.949603 0.056627017 -12.23523 -4.64726 2.6713176 -9.743934 22.691608 5.4093237 -5.723497 -1.8246278 3.123116 1.9511242 11.105005 -4.753472 1.4138362 -1.7609469 10.409976 3.5688984 0.2460961 -0.27750292 -0.11003339 -2.2343838 -4.37802 -1.668779 9.827831 -0.6013561 -1.2300591 -2.9871984 0.45663905 -2.7320533 13.032768 3.3718128 1.7073193 -2.7963665 -3.4286382 3.787663 -0.024210334 -2.6165016 -0.6637511 -2.5515316 -2.0133178 -4.412434 6.196939 9.580745 1.7970852 2.4445646 2.4662023 -3.4524782 7.430805 8.455319 3.5941207 3.7748396 -0.40082777 5.0206184 1.706307 7.3416195 -1.533694 3.9960947 5.0451803 -3.0590153 -2.1234581 -9.688635 -5.9803553 4.7976446 -7.7174487 -5.831306 -2.664172 -0.71971184 1.6615089 -2.3179407 -1.3453753 5.6023297 -2.2748878 -0.71205544 -1.2542458 1.5867089 8.5789795 -0.21671575 -3.708626 -3.0608046 0.6131376 -4.359695 -4.872188 -1.000712 7.168584 -1.9083798 0.1917742 -4.9284763 -3.483434 -3.5149918 7.747373 5.464536 2.1823382 1.3777473 -1.1377459 5.3610992 1.7867862 -12.730242 -3.7443407 -1.7860969 -3.9915583 -5.780044 -0.2600166 3.149223 -0.2870614 -1.6643522 4.1728024 1.1716502 2.6407676 -1.4821683 0.51258934 4.390172 6.400896 0.22489998 15.190776 3.391573 0.9644964 -6.457568 -0.7036966 1.7927067 -0.029682755 -4.540612 0.10052678 0.69464964 6.051445 -8.269477 -0.37430874 -5.2922807 4.96163 -4.1238556 7.3338785 -3.6668577 9.207072 -5.806344 0.5615233 -8.038933 -2.4308543 1.4820184 4.1562185 4.2612624	N(6)-(1,2-dicarboxyethyl)-AMP is the N(6)-(1,2-dicarboxyethyl) derivative of adenosine 5'-monophosphate. It has a role as a fundamental metabolite. It derives from a succinic acid and an adenosine 5'-monophosphate. It is a conjugate acid of a N(6)-(1,2-dicarboxylatoethyl)-AMP(4-).
65082	6.234138 6.3787293 -2.9103596 -5.9465203 -5.9044547 -8.995916 -6.805305 1.053102 0.72290415 9.895494 6.128737 -9.661682 -0.868626 9.991104 1.2985475 -0.6809452 9.035317 -3.5499606 -10.336868 7.508654 -10.611572 -9.685941 -10.465611 -5.0245147 -10.865271 3.4065874 2.1055005 19.61975 -3.6696649 -8.7060995 1.0330558 0.7745425 -3.0506697 8.721514 13.302205 1.8035811 -3.3330321 7.3889008 -7.4699306 4.014669 -5.7894945 1.60599 11.673722 -1.317051 -5.9899907 -4.9832444 3.7957911 -0.66290057 -2.174237 8.656468 7.85473 -3.6706586 7.5455413 0.407408 4.2876863 4.9409046 2.7836668 5.436516 -1.8938628 -1.2726398 5.5067186 -11.874152 -1.5004226 14.7716255 -5.0652995 -0.83765334 4.139214 3.9881034 4.767189 -3.8395276 -4.406923 5.7863955 -8.568109 -0.59858483 2.6691408 -6.9619737 -5.07752 11.121489 4.603711 7.026464 -5.347099 -1.8585565 -1.0931551 10.021807 4.520399 -9.212489 4.8182006 -2.4312913 17.125916 -7.3087444 2.861072 -0.77019554 -1.7163913 3.4403906 -2.6517496 6.570329 -1.626581 1.0416025 -4.322692 -0.32368323 0.993341 -9.195608 -10.379482 -0.6481522 1.9070386 5.216162 -9.845985 -9.166195 -6.1838336 10.532542 -10.1991825 1.3077852 0.5623987 0.043159306 4.5245633 -5.3582964 0.041729927 1.9235651 6.2882395 10.646805 6.1110263 4.4404354 -4.174104 -2.3384871 7.5194106 -15.34085 13.444531 8.573561 -5.380432 9.3629675 10.300063 -0.30611652 -11.451408 3.1540177 9.281195 1.5975579 4.9150157 5.7197213 14.254471 7.1696534 -8.915118 1.3412113 0.019529397 7.4391913 3.8839753 -12.442983 -6.85071 7.0419884 -7.689 1.8619374 -3.6976075 -4.526972 -9.904278 3.8321657 4.9439473 -2.6231494 7.3032856 8.260137 11.082817 -3.7104363 -11.9983835 2.7367737 -7.885748 -7.8644676 -10.846756 -3.8126237 10.622391 4.3022375 -6.990327 -0.73584807 -0.21250921 6.843828 0.45623285 3.998585 -3.5172493 -4.613747 3.9500382 12.707852 -7.52987 -3.7463396 0.36353397 6.906667 -8.475146 0.7810898 8.739922 2.3482056 -3.3536193 1.4845821 4.3645997 8.019078 9.342959 11.589729 5.4101133 -7.6032133 1.9668832 0.78891724 8.619574 3.865131 3.9766169 4.1153564 1.0863376 -0.2866349 8.752191 10.729899 4.5318284 4.8173738 4.6462746 0.3837316 2.993983 7.4267297 -0.18923377 -3.5406961 -6.3677616 -8.893376 2.2595518 3.0706675 -1.201282 -5.4179864 1.9519559 0.26848644 4.2097054 -3.6779861 -7.377617 2.8230145 -4.9677787 -6.3367987 -5.3246083 4.253675 -3.1983428 9.221006 1.0692592 -0.2154644 2.4091158 -4.798045 4.910721 4.104795 8.110317 0.7694255 -1.4731029 -8.38009 -7.0020447 -0.3626209 -2.189565 1.6125191 -3.899856 -0.9375971 -0.9825975 4.5435767 -4.6853075 -5.212309 5.9019485 1.6492797 -3.2674084 2.86715 -0.373518 6.6945357 8.606128 -5.175152 0.12591842 2.5662045 -4.865774 0.12026681 -5.374205 -0.57018256 -4.0106153 -2.2386322 2.0612073 -4.1081142 7.0345488 -3.160041 -3.357085 -3.396597 -2.94182 8.941376 9.93451 -0.8048429 -1.896521 -2.843505 -1.026038 -8.802478 -13.389409 -2.1286893 0.17256826 1.390937 4.30445 -7.5808277 -11.396707 -2.8971727 12.054806 4.895891 7.2405396 -0.017433807 15.206387 -2.8299496 -4.599235 -15.182037 1.4363644 -3.4028795 3.142607 6.7036686	Cholesteryl hemisuccinate is a dicarboxylic acid monoester resulting from the formal condensation of the hydroxy group of cholesterol with one of the carboxy groups of succinic acid. A detergent that is often used to replace cholesterol in protein crystallography, biochemical studies of proteins, and pharmacology. It has a role as a detergent. It is a cholestane ester, a dicarboxylic acid monoester and a hemisuccinate. It derives from a cholesterol.
52951628	-4.7127542 8.612528 3.3339 -4.9297466 -1.5278559 -25.019499 -4.453724 3.128635 12.136801 4.9663854 7.8954134 -15.248883 -8.497295 21.995407 13.019157 -3.5270965 12.154452 -8.92236 -36.03881 13.066277 -8.415953 -20.240835 -10.71611 -13.441852 -7.0921245 0.74198854 1.7893085 15.675468 -2.3041043 -6.3790503 1.3644688 -0.78493273 8.832112 9.849395 17.862774 5.4474773 -4.101941 11.544782 4.252327 -3.454925 -9.324305 2.2665813 -3.9490278 -9.113599 0.6066385 -0.16016155 7.535972 2.0600135 3.1641138 27.144426 12.255778 -4.457027 12.279641 7.156453 12.621205 2.6411433 -10.22947 2.3082461 -6.472922 -4.989562 0.39139408 -9.83982 -1.6106417 7.5224633 -6.264567 -0.63928676 4.4626417 5.053255 -2.1056418 -1.7463479 5.8709188 2.75952 -10.115003 4.3747616 -2.5251842 -9.602128 -20.855207 22.612835 7.9815044 7.2060356 -6.0596137 -11.124795 -4.351265 1.9410758 6.6184754 -1.1118479 7.764538 -0.5641608 17.080112 -8.251583 -2.7240474 -7.099777 0.98972344 0.2053412 2.519709 -4.0158243 10.300782 4.5919385 -4.2740374 -2.2324007 8.434832 -9.11577 -20.764061 -2.5639787 12.304351 6.6877623 0.7150885 -0.9836621 6.015942 1.3426677 -10.306034 4.736462 -0.24127331 -4.419305 19.166624 -15.023147 -4.6864285 2.8395371 13.684639 17.775549 15.397597 3.7979543 -13.699789 -5.0156174 11.782043 -25.440592 18.949417 12.483627 -17.317003 10.264987 3.580282 5.018232 -19.789974 14.040021 32.932785 10.981058 3.3471947 -5.906295 21.550188 22.80134 -14.447058 -2.3113275 0.74939257 10.831099 30.262829 -17.777208 -8.905324 12.956434 -19.497204 3.85917 16.103003 -0.28865767 -26.575092 6.4104548 -4.471099 8.336701 23.477549 12.182457 19.447552 -13.772051 -20.196173 3.1949618 -8.584761 -8.159721 16.00297 -4.9525294 34.059704 11.877971 -9.801597 -2.3298416 7.593272 14.43304 13.975921 -5.576715 -2.8729565 0.04856941 16.968834 13.125915 -6.5722656 2.1647356 -5.9124203 -0.6359453 -19.706646 -4.77358 6.6638193 -6.5258574 -2.7101989 -2.7564092 1.7815304 -0.3468262 11.747767 6.264764 3.287226 7.4214587 -6.120329 6.264881 5.309848 -1.315339 -0.91192394 -0.26608565 3.4299908 -9.078967 7.8776155 14.054028 1.5902761 -1.5997308 -4.719867 -3.458444 4.1855884 8.438462 -2.6909544 5.7090054 -6.453525 -5.198651 0.7358465 7.716427 -1.6139432 5.976341 4.557646 -10.282446 -0.840832 -7.930655 -7.3781414 7.67203 -10.624417 -9.646364 0.6535404 -1.2717292 8.120916 -3.696221 4.3950167 10.84803 5.279174 -2.350444 -6.748582 -1.4783871 8.501038 -0.82215285 -12.525909 -7.937024 -2.4957778 -8.961193 -6.551904 -2.22456 9.917297 2.1854975 5.308377 -5.4525156 -5.099426 1.3823185 3.8668747 9.082098 -1.3478447 4.932673 2.8073332 4.7437305 4.0533056 -20.729324 -3.8253062 -5.0210676 -7.9952497 -13.519721 -3.3437238 5.8494334 -8.082105 -1.3099434 7.1073875 4.851685 8.583027 3.93348 4.780368 -2.6023061 0.3478244 14.610933 23.635038 13.043397 3.8738568 0.054163404 9.129554 2.9553418 -10.862959 -7.948771 -6.749794 4.8911514 15.437927 -13.969614 -2.010597 -3.2297287 21.10495 7.552475 4.7542076 -2.192124 24.15488 -2.1454477 6.6176414 -17.318888 1.4595653 -4.302452 9.452882 8.164097	Pedunculosumoside B is a homoflavonoid glycoside that is 5'-prenylophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
643665	5.41061 8.998725 -1.1776571 -6.531455 -7.011453 -8.840204 -9.043109 0.81959414 1.6128199 10.481031 10.436108 -5.2519803 2.2684355 12.3943405 4.113327 -4.473485 13.249041 -0.62833035 -18.846771 6.5106106 -0.5042591 -16.35207 -7.533587 -3.682486 -7.7283 0.15504223 3.4670086 15.682718 -2.217936 -11.238235 1.3488561 -4.7048793 -4.223253 6.832963 15.438552 2.6594431 -0.04039122 10.028 -3.5068264 0.3864308 -3.3369465 4.8560057 8.406565 -8.081883 -1.5304999 -3.1065283 -0.7388009 -0.436172 -1.7134919 7.2947264 11.315165 -5.3798327 6.14327 1.9567623 4.627265 3.7402103 -6.25917 3.3087878 -2.1484528 -0.8229179 5.107686 -5.8058844 -4.927874 15.535476 -3.6965253 1.2552406 4.988481 5.835943 3.4238725 -5.7928815 -0.570094 2.5187004 -11.974689 -0.4846032 0.56983435 -2.5677338 -10.39462 12.534788 6.8334084 11.824933 -4.8119817 0.679095 1.5411305 11.805105 0.11117948 -5.451423 2.8235874 -4.9237666 15.41114 -6.538604 1.3479103 2.7523346 0.8838392 1.6784139 -5.0282135 3.4625757 3.6510487 5.668053 -4.512841 -2.5234277 5.6883006 -9.828488 -11.326452 0.1027668 4.904866 5.769346 -0.9472435 -10.110144 -2.6359124 5.8171306 -5.287686 2.2817578 -4.5961647 -6.817611 10.220837 -5.0941067 -0.76044875 5.066479 6.3927917 10.983594 7.7794766 -0.32720128 0.051952183 -1.6062828 9.446389 -19.37218 14.428622 6.6615562 -3.5145361 11.190643 7.7834897 0.513248 -12.872217 7.540281 16.917398 4.513432 4.437981 1.2746814 15.501236 14.271319 -4.7602344 -0.7219429 -3.965405 0.3895109 9.040703 -15.098825 -7.2191863 7.3792634 -8.962354 -1.3845326 -1.8477781 -1.6305542 -15.074839 4.411385 4.554242 -2.4107165 6.8626304 6.8807855 11.005399 -7.1421714 -11.853108 6.5128326 -2.985865 -4.7990055 0.2585377 -0.31346253 14.189297 9.919105 -13.983108 -1.1097468 4.2216425 13.745808 2.389795 5.2096076 -6.1027765 -2.4603 7.1168833 10.555067 -3.6042287 -0.34405106 -0.93534124 2.738241 -13.438282 -3.3907578 2.338767 -4.176181 -11.588049 5.5777774 0.8765135 2.509385 6.937219 8.723172 1.3128631 -0.6769933 7.0291867 0.7716767 11.325966 -0.81006247 3.8006766 6.675556 1.1493424 -3.4206748 2.5618348 9.693132 2.638804 0.290183 6.223239 -2.4001071 7.3713193 5.6107793 -0.038945943 1.8563228 1.0230687 -9.977293 1.7953422 0.9459944 -0.9711968 -1.2448003 4.5304794 -1.4658003 -0.29651865 -0.31709898 -6.4582725 4.6457753 -8.28224 -4.10039 -4.400074 1.2864648 2.491413 3.1059408 6.306079 6.7804947 4.038573 -5.1110454 0.10333442 0.44862863 3.3537698 -3.6358194 -7.971469 -10.079403 -5.772896 0.5564104 -4.453956 0.5165974 -2.0451927 -1.9311736 -1.7849 3.670857 -4.173786 -4.2072716 3.7448163 3.9573376 -4.4024506 2.742391 2.3498337 1.3233145 5.430465 -4.023477 0.6596676 0.14464562 -4.5380425 -2.952049 -6.317838 -4.9624376 -5.056426 -0.30708736 5.0779624 -0.38546675 4.168651 -2.9375288 1.0685107 -6.332572 -1.6743976 10.193636 3.670844 1.1004784 -0.2447015 6.163367 2.6218653 -2.7683766 -14.263801 -0.49756268 -3.896947 5.4287624 4.1298347 -4.5404778 -4.8400893 -0.71522844 9.344815 8.729675 3.5261533 -1.2273974 14.788451 1.7117133 -2.8969786 -13.828792 4.4405622 -1.869666 2.9195209 9.800948	Pedilstatin is a phorbol ester that is 4-deoxyphorbol in which the hydroxy groups at positions 12 and 13 have been replaced by octa-2,4-dienoyloxy and acetyloxy groups respectively. It has a role as a plant metabolite. It is a phorbol ester, an acetate ester and a primary allylic alcohol.
24755548	-0.23115131 7.331453 -2.9805865 -5.0227766 -1.329027 -11.082096 -10.941418 0.54994607 -5.391079 5.2401133 8.345966 -4.187584 2.4137402 8.3514 4.776873 -1.6306586 8.145755 0.6857863 -15.733415 10.180036 -9.676491 -6.056147 -1.0389055 -9.343709 -4.1940455 -0.6976056 0.660318 12.778036 -1.7935637 -7.5072255 -2.9960556 -3.766841 5.7555814 11.914377 3.7383142 7.321586 4.048019 3.4561107 0.18490718 2.088888 -4.4584317 1.9146317 5.6084886 -6.076554 -4.012999 -7.511446 10.304006 -7.2234764 -2.6984382 8.150565 11.974158 -0.96180546 9.766922 2.7995229 4.692432 4.887853 -2.686066 -5.135178 -8.349331 -1.0264226 2.1576402 -3.3224986 1.4278864 10.9781 -4.536069 2.9998543 1.3635254 6.606521 -1.2486131 2.6388595 -2.0572836 12.123917 -6.9982615 0.8109641 -1.6245769 -2.573021 -8.30567 7.2487364 7.676357 12.200266 -2.2283003 -2.6705635 2.5434628 4.854927 0.6057727 -6.500315 3.637094 -1.0514592 13.378471 -1.70558 -1.1930437 -5.5576797 0.89288545 7.8254695 -1.0134286 5.93535 -2.2212515 3.3170397 -8.232258 -1.3236895 1.1519538 -4.2094684 -6.99525 -4.6545205 7.3846555 -0.6674602 -2.8601146 -6.3191185 -0.6541234 8.63735 -5.743577 -11.333778 -8.427549 -2.8064983 5.252516 -5.5946403 5.75358 4.2271137 2.340861 4.9119835 3.2644653 -4.0697713 -6.7359004 -3.62669 11.487643 -13.864432 13.584131 7.027344 0.26061115 6.2217684 11.343889 0.044628814 -13.9149475 11.035659 10.136547 5.1699467 -2.5030017 -1.8918169 5.330365 6.962695 -3.8372192 -2.8184404 0.8820996 5.432057 16.76927 -13.671068 -4.245732 7.0452666 -11.685455 3.1155064 9.747836 -6.8705387 -15.944295 4.5936785 -2.0699465 -0.98139024 6.8619075 1.5675615 2.723209 -10.915569 -7.320888 0.074468255 -9.980479 -6.100556 1.6226848 -6.4657793 21.680765 11.042075 -11.086997 -4.4779286 -2.1297798 3.5984108 8.317359 0.4009135 5.672167 -9.211807 10.747967 5.637836 -9.974888 -1.867852 12.409557 1.1418265 -6.9329505 -0.90605134 7.6460853 -1.3628111 -13.328987 5.3176775 -0.43100882 2.7686346 12.5205765 2.0380943 0.2657041 -6.914418 -4.7194014 -0.88097405 5.7551327 -3.235662 0.64616203 0.90381813 2.115362 -14.456306 5.182972 6.132049 -0.041986346 1.8533368 1.3031733 -1.2504463 8.104286 4.7343287 -0.5151514 9.487785 2.7395506 0.8620817 6.432321 6.099882 -8.492784 2.4853904 -0.46739042 -2.5426965 7.770539 -12.500882 -6.176715 -2.59736 -13.497667 -2.9358187 4.1975513 -5.0392766 0.86761475 -1.1313373 8.579111 13.27941 2.5032964 -3.3466952 -1.0712352 3.3599021 1.7179631 1.2003229 -2.0138485 -0.61223143 1.2711192 -5.621465 -2.4674923 0.66863394 -3.7873688 -4.9117627 4.881328 -1.5139537 -10.166274 -0.08906005 3.7863467 11.6564865 4.635392 -1.3554395 -5.008804 0.93015504 7.7933893 -7.2342305 2.433784 -3.7914662 -3.3558402 0.06414172 -9.927485 0.6779982 -8.658585 -4.701208 -1.1282034 1.2943242 6.2611904 5.6894956 2.0097163 -5.310661 2.5438373 11.149585 16.27848 -11.212498 2.658125 6.950335 -3.1813045 -3.2525403 -14.790087 -8.393036 -9.743931 10.97475 7.173374 -2.3672702 2.406433 -1.5798695 7.688747 -0.5154959 6.3535943 2.272987 12.767287 -7.6799455 2.5229394 -8.859991 4.5304766 4.108181 0.82557636 5.6947327	Methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl]alaninate is a non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group at the N and a 2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a methyl ester, a carbamate ester, an organic sulfide and a non-proteinogenic amino acid derivative. It contains a phenylsulfanyl group. It derives from a tert-butanol.
51351804	-4.0043073 12.195682 7.22925 -0.39254087 1.4964623 -33.334946 3.602025 -0.9692485 20.393305 6.8672066 -1.4068623 -8.8419075 -15.719457 11.342969 8.311123 -4.320654 8.639283 -14.037353 -39.707596 18.544968 -9.135816 -24.738554 -18.277288 -8.545072 -15.370797 4.1913614 4.0865755 9.582642 2.8106003 -9.859631 3.528712 -2.5468645 5.583668 14.54561 28.183552 0.16569206 -8.219082 16.484411 4.257123 0.19272006 -18.883764 6.254114 -3.0817797 2.3156278 -5.149494 0.66887003 -1.2780855 11.367452 -1.8431755 34.538956 11.641667 -4.863638 16.275656 1.8403404 25.09001 0.55220896 -6.4158835 15.618755 -5.823878 -3.501787 7.2155304 -12.363974 1.5081406 8.991787 -9.857684 -0.49178576 6.7793946 6.9181433 -2.0580444 -13.161786 1.7238792 7.913765 -15.568879 7.5381274 0.86560965 -10.463909 -27.064941 18.849993 -2.2986486 3.5168002 -14.327035 -12.373022 -8.626338 4.409313 8.468043 -3.1325023 15.591578 4.544642 12.650048 -6.016233 -1.7344952 -1.104232 -0.4704282 5.224839 -2.2789557 -8.23844 14.61741 5.2675858 -0.109085664 -5.9972014 15.350057 -0.9143398 -22.734646 -0.82264584 15.412859 6.9837317 -1.075284 3.3412714 3.3818188 7.3521037 -11.8173485 10.185357 7.2389913 -3.9673154 24.072903 -15.814263 -7.4309206 8.179551 17.240839 13.054751 15.805407 5.0925713 -19.67073 -6.263099 9.929688 -31.994383 25.748018 13.2120495 -20.53971 13.512579 -0.34166437 7.1604714 -19.312359 25.930521 35.460476 7.590079 9.295333 -5.361542 25.00402 22.256226 -13.427572 0.37917978 6.74624 6.8210583 36.6421 -11.887373 -13.338321 26.284748 -20.804384 3.93625 15.585714 6.545525 -15.965047 6.2778325 -0.34734812 10.385313 30.056019 16.28502 32.137222 -7.35973 -29.790224 1.9495754 -13.998017 -1.3542377 9.829528 -4.34073 46.513493 12.207128 -16.872383 -0.06731548 13.176057 18.213676 13.768881 -4.5009317 -4.981666 1.8575147 21.28892 20.135754 -4.848748 -2.1783524 -17.784409 3.7183285 -16.586823 0.13446683 2.2608116 -6.2372417 5.944037 -14.137699 5.041511 -2.2400198 11.327496 8.802855 3.8871958 10.980238 1.3503425 12.918426 2.6721852 2.027426 3.386644 3.4948325 1.4293401 -2.472087 8.995599 21.482235 8.8438425 -1.9282008 -4.315841 0.72761714 -0.70788956 13.42496 3.9183812 -3.895023 -12.995001 -6.4079704 -8.851496 13.8541155 -3.9555795 0.69124675 8.570853 -10.949717 -3.843721 -2.2608008 -0.95348996 15.848882 -6.4041104 -16.269464 -16.109718 4.4049993 7.992795 7.09591 0.7150846 3.9104052 4.8406124 3.2625585 -4.442726 1.9822402 18.664434 -1.0281014 -22.446348 -10.15263 -6.126511 -3.356395 -1.6320062 -3.282671 14.391553 4.226283 2.2859373 -11.949667 -4.068539 -3.2942262 5.4595156 5.7170386 -10.738037 9.459312 11.564502 14.586372 -0.13824484 -24.51806 -11.480806 6.1133537 -12.167945 -10.376423 4.5362043 -1.3710663 3.279379 -7.0912056 12.286704 8.316427 15.589454 -2.9056766 1.4303282 1.7796904 1.7566926 1.2512364 25.201662 24.307598 -2.044421 -11.3821945 12.119732 10.681222 1.6220481 -5.4121127 3.2299712 -0.23418276 16.32118 -14.749777 -9.708709 -7.2078485 19.89457 6.110203 7.4465017 -9.653738 29.012644 -2.1162848 7.607764 -23.950773 -3.7496371 -6.2785983 13.628396 6.717077	Beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is an amino tetrasaccharide comprising beta-D-glucose at the reducing end with a beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-glucosyl group attached at the 4-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
5155539	1.1511536 7.055643 -0.77659655 -3.150834 0.88996214 -11.428805 -7.143357 5.645213 -0.006756246 4.086747 11.308917 -8.456956 -1.1802682 5.7801805 4.5452433 -3.4862742 -1.2684103 -0.29170993 -9.227532 3.8992317 -8.879968 -6.8241982 -0.39087403 -5.260106 -2.4569492 -0.64188 -0.47959143 5.048862 -4.8248177 -3.6199095 -5.520409 -3.5960608 2.8789983 3.7918866 -0.73071563 6.6498713 -1.4478266 6.211771 0.5745363 2.1290033 -2.821995 -3.2251601 0.49707186 -1.5230014 0.11201616 3.026215 9.827168 -5.0250273 -4.803299 1.5849038 7.3063326 -0.6536399 4.8779316 7.353958 -0.12077695 -0.25709063 -3.107083 -2.6239128 -7.1827993 -0.49520823 2.6926823 1.1098328 -1.7526227 -3.7427757 -1.184684 3.3728316 4.458997 4.6042533 -0.55572456 1.7612233 3.2053695 -5.042203 1.3529899 0.8430293 -3.9624612 -6.3724895 -2.9696207 6.3794127 13.221807 4.3667126 1.5580592 -8.881054 -3.331558 -0.32518366 1.4318153 -3.0686295 -3.4309764 2.8728263 4.7480965 2.183639 -0.5400759 -2.9559722 -3.2142253 0.6446603 -1.9740168 3.2783778 7.3203435 -4.5642366 -5.170562 2.7910604 -3.9596546 -0.7291367 -5.836653 -0.6032985 -1.6862273 -1.6322128 0.34172654 -6.3989 6.6070166 -0.5997677 -11.162405 -0.60687923 -0.3380934 -0.95798916 5.265636 -1.3714586 -2.8223116 -1.6430843 1.302873 9.096077 7.53342 -2.0865576 -7.5818057 -9.301723 8.762418 -3.2368648 5.6661973 4.49631 -1.1024338 1.9355471 0.07812067 -5.249508 -6.096611 2.6278298 3.5022643 4.8082466 3.284969 -11.132146 4.476924 4.364283 0.13694164 -1.9567559 -2.1763873 4.377635 10.820512 -1.8579139 -1.818663 7.8504767 -1.9791873 -1.3894455 7.605783 -4.964247 -7.003384 -4.5174856 0.3247708 1.1747359 5.278702 -0.32697284 -2.235178 -0.40432134 -2.1501486 0.60716647 -6.369861 0.7169421 5.311411 -5.0160346 6.922913 4.0234494 -8.113975 -6.768452 4.353224 2.3813984 7.0065312 -5.976519 5.1168337 -0.98194796 10.546499 4.4699683 -3.1043272 2.0390725 3.6133296 1.7776592 -6.7871733 -3.0489457 -0.35713047 2.0968704 -6.726119 6.036491 0.71642345 -0.4763029 7.168953 4.3493123 -0.47293764 -0.4551282 -11.184766 -3.3730881 4.5725474 -1.6730058 -3.9257064 -2.85153 -4.3065042 -10.966839 5.683728 5.0922503 0.42047912 1.1974187 1.7610171 -1.804386 6.6006446 6.9760756 -5.962946 7.5003552 -1.4751126 4.7755404 4.385527 -2.9596598 -0.14148879 0.45736438 -3.5005872 -1.5679044 0.60240865 -6.3239584 -6.6358137 -3.6219163 -2.2874978 -4.012815 13.939763 -6.0307374 4.645209 -6.801764 1.8039161 11.359803 3.0854795 0.9398693 0.004692316 0.21086606 -3.594049 1.7931222 3.2304351 0.68039805 3.9731221 -7.556892 -5.411859 1.5919394 1.0752504 -1.146061 9.352042 1.0484327 -5.445613 2.845857 -0.28379804 7.947261 8.448767 -2.7128677 -9.609685 -4.314378 4.783047 -5.449153 3.0414948 -9.895364 4.2463818 -5.066407 0.60345995 5.9060764 -5.833769 -1.5929322 -1.9296719 4.020029 2.749405 6.1382723 4.7092414 -0.10138357 5.7169175 13.463697 13.730503 -4.0537496 8.279774 1.891106 3.7673404 -2.637531 -9.437926 -6.670574 -6.4556055 5.568546 8.243065 -5.507861 4.9511433 -1.1634749 4.63918 0.16488293 9.357818 2.3856945 5.62818 -5.2335587 6.2710977 -1.3964262 -0.21121585 0.78353846 5.1992903 2.8958056	Flavianate is an organosulfonate oxoanion obtained by deprotonation of the sulfo and phenolic hydroxy groups of flavianic acid. It is an organosulfonate oxoanion and a phenolate anion. It is a conjugate base of a flavianic acid.
12304217	2.0637364 1.7137498 -1.1961061 -1.8393972 -4.0245852 -2.5122905 -2.4176226 -2.7861052 1.706301 3.5685306 3.1621408 -3.4948075 -2.2915106 6.822949 0.8399704 1.2524624 6.495609 -1.9509168 -6.34039 2.689133 -3.5108595 -6.3910613 -5.3783736 0.6676841 -5.4811654 1.0969076 -0.8078804 9.1896925 0.33072972 -3.8641982 2.5967965 -0.16139266 -3.0821576 3.6850257 8.897998 -1.0242668 -1.5731044 3.1908112 -4.165053 -0.4750036 -3.6767888 2.0219774 6.3241568 -2.9870296 -1.072292 -3.147706 0.96821976 -0.20606788 -0.46506643 3.7483633 4.339263 -3.521744 1.9106176 -0.9888653 1.7051548 5.483265 -0.88376874 5.480732 -1.0071725 -0.18727192 3.7496204 -5.438285 -0.82144123 10.305604 -2.2607703 -2.0810373 2.5884228 3.1247485 1.4495399 -2.3829234 -5.048808 2.3665433 -5.975198 -1.7320352 2.7484534 -2.2106485 -1.1585706 7.225684 2.1786716 4.6182737 -2.6475804 0.6351656 -0.033472635 5.7389517 0.99129665 -5.0634184 3.814877 -3.0124276 9.021708 -3.1599526 1.7257677 -1.0810807 -3.0141733 0.49375877 -2.8293927 4.7817616 -1.490223 3.3746712 -2.2022288 -1.3337733 2.4929476 -6.575068 -4.6355634 1.0360703 5.0499387 2.5833344 -3.573038 -4.733513 -4.169016 5.3487844 -3.519185 1.1060554 1.2408693 -1.2767444 6.501938 -3.616316 0.7447019 0.2669694 3.219812 4.38494 0.31662637 2.8487396 -2.2719018 0.5255966 4.7486606 -8.062301 6.9521537 2.257606 -2.0527864 4.7179885 2.13309 0.79410464 -8.017988 2.3990288 6.5129356 2.0924232 2.6597764 2.647962 6.4813085 3.60288 -3.8764675 -0.48356828 -2.0073745 0.73428446 -0.9966092 -3.960059 -4.1027684 3.1429982 -3.017468 -1.2021383 -4.0941505 -0.34824294 -5.7100635 3.4697711 3.185351 -1.6015879 2.9763365 2.51018 3.8888369 -3.3956938 -3.1796591 0.49962643 -2.8532634 -2.6087835 -6.523821 -0.2281688 7.453428 2.1668918 -3.4661608 -1.7697256 0.4000537 5.0193377 -0.08091608 1.1909564 -4.1985655 -2.729584 -0.5696565 5.233862 -2.5213437 -0.1636638 -3.339296 2.8267906 -4.34533 0.07134402 2.5059872 -1.3660443 -2.165649 2.3853302 1.6449547 1.6945841 4.046816 3.605629 2.1457815 -3.9232316 4.127195 -0.71234053 4.642447 -0.20971563 2.063664 3.394487 2.344979 2.5619924 2.7095828 5.786657 2.960269 2.296601 3.4555972 -0.28352165 0.99965453 3.0666537 1.4343088 -3.301605 -3.4047532 -4.5140486 0.3618661 2.0333304 1.4523629 -0.9435088 0.1419904 1.9141204 2.0372262 -4.0437484 -1.2427137 0.28068414 -0.54895234 -4.7501044 -2.9277537 1.0204853 0.14628488 4.3731384 0.8087089 -0.478577 2.1317372 -1.0827293 1.9073244 1.516718 1.1150049 0.18359005 -1.901187 -5.1702256 -3.809685 0.9843888 -2.090882 1.789243 -2.5241191 -1.5398513 -2.1539836 2.6708553 -1.8081683 -4.8480015 1.8250295 -0.35722828 -1.4999369 3.003199 0.704373 4.328382 1.9694637 -1.5666006 1.4088659 2.7128725 -5.0361023 1.6672326 -3.165991 -0.36328143 -2.1889462 -1.6379555 1.1873031 -1.2734474 2.7577329 -1.1405375 -0.2084888 -3.0669649 -3.2210822 3.5462666 4.067541 -1.2606528 -0.88523805 0.22133502 -2.724703 -3.7787852 -6.795871 -2.0019097 -1.5452079 2.3715148 -0.06978102 -4.102723 -7.4068274 -0.787482 5.633127 2.5292823 1.546989 -2.2681923 8.458085 -0.5285615 -3.9813619 -9.057307 -0.30205345 -2.0949893 0.8232635 4.249168	(+)-4-epi-cubebol is a sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aS,3bS,4R,7S,7aS diastereomer). It is a sesquiterpenoid, a tertiary alcohol and a carbotricyclic compound.
86583410	8.642225 16.027319 7.0799375 -14.241957 0.5353391 -14.854279 -9.018834 9.811224 -12.762799 11.177205 22.492075 -14.419913 6.013489 -4.332725 -1.8177978 -9.233536 1.1676309 13.348528 -21.71692 1.728509 -10.959678 -6.956374 -1.3127856 -23.033005 -9.456884 13.106479 2.0452425 20.060701 -12.21787 -13.940939 0.1966249 -13.426903 -6.62165 11.008436 21.812563 12.876837 -5.118234 25.088858 -1.5822101 14.105038 -3.647779 -19.002802 -4.038563 -7.8681383 -20.25852 3.712852 -1.1159235 6.035237 -5.7081714 10.389815 21.602055 8.982931 14.629967 12.4524555 11.22855 -14.693879 1.4885551 -2.3780823 -3.331598 -7.390064 -1.1212864 -21.05803 1.5904262 25.774414 7.645957 3.6112082 3.7778606 -3.9319313 12.833782 -9.713912 3.3097553 -0.95412934 -12.268367 8.198094 -5.839939 4.4226904 -8.482612 14.277788 5.431694 7.328358 -12.016775 -3.5515058 1.7272913 16.361914 4.5315 -1.9245379 6.138399 8.610956 23.075064 -13.387609 4.3531227 10.115773 13.431769 -4.056082 -5.632959 -0.5508313 6.170625 -1.4261084 9.497336 11.076483 12.278469 7.9347286 -11.779373 -3.1820276 -20.00575 7.7340565 2.9784584 -1.815496 7.610287 19.031797 -9.980079 3.7701447 -20.455997 -4.4289117 4.1175117 4.0588503 -9.792303 8.721774 15.76674 16.705158 28.581215 2.852717 -8.583547 -1.3526405 14.186842 -36.344887 20.857742 28.526917 -0.6039641 18.712206 23.485474 -13.611813 -11.250427 9.899555 18.214895 -5.1685624 9.635985 3.5826478 28.292313 4.6686363 -9.654706 -0.45018768 2.3050692 11.346452 24.449808 -32.30087 -5.9266276 25.260126 -17.331858 1.5441687 4.3726196 1.6847734 -19.776712 2.3190463 -6.8129234 6.9831486 10.063799 22.64688 31.355314 -4.5782833 -24.136269 8.4436035 -9.897228 -15.01367 17.97768 -2.4929414 12.58831 19.714968 -14.222503 15.607156 8.149144 18.733452 -1.9978595 2.5970778 -3.3386192 -0.8748794 30.147528 9.526156 -17.659039 -22.045828 3.7176042 5.4032865 -10.713052 1.7752243 14.213952 6.578401 -5.4896307 0.62536263 11.077152 16.43889 5.668473 29.3147 -1.1278455 -3.1589148 -1.7847196 5.6223392 7.879423 11.9733 8.7902975 4.3913083 -13.799435 -0.19859663 7.4409904 7.3225594 6.605266 -10.635585 3.1200836 -2.8140197 3.975763 3.1468039 -10.223331 -1.0267059 10.786637 -17.851622 2.0433552 -3.0490136 -7.471142 -7.7978587 20.559996 -6.133095 -7.8517694 16.391996 -13.289512 9.632556 -37.629765 5.474323 -13.707609 -1.6005121 -13.162896 13.570267 5.7082586 8.115697 -9.064837 -12.892218 6.3702874 0.6747203 26.366137 -3.709754 -12.487493 -3.727847 0.080985665 -2.9794 5.32803 -7.8539343 6.033657 5.7166405 -0.115820825 -0.52025235 -8.1024 21.04087 15.622332 1.0215479 -1.6685656 2.5893574 5.5811114 -6.573915 15.669075 -16.353165 -13.038331 -9.118499 8.303016 -11.230414 -1.2442508 -10.246836 12.446548 0.79164207 6.0109367 -9.648088 18.915031 -8.064218 -10.92914 -3.8870332 5.0682125 4.5280895 4.835477 26.36833 -4.387399 -8.209702 14.36508 -8.010056 -9.343418 1.855236 -11.529525 -1.6816456 19.402184 11.17092 4.306665 -8.742403 13.63566 11.013008 18.921629 5.429209 13.698763 -4.5818515 10.414028 -10.683385 4.904108 1.0615805 7.475908 9.600142	1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-) is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine.
12558	4.156227 3.04231 -0.80137765 -1.6223406 -1.2972385 0.35015252 -3.962326 0.6291222 -1.8542252 1.5788524 1.8228811 -1.913442 -1.4457333 3.6696062 -1.4393609 1.1911165 4.0702133 0.7061465 0.14505142 2.5111642 -2.1265163 2.104185 -4.4822702 -1.842915 -1.781013 -0.22620094 0.40409604 5.401792 -0.6793943 0.18553922 1.3198657 1.189343 -0.64056253 1.8395773 3.047202 -2.053722 1.082694 0.33489686 -0.77864385 -1.2085564 -2.9282513 0.008853912 3.7847574 1.4471604 0.084964514 0.11627805 1.4477619 -2.2674594 -1.3243504 -0.17004922 1.7465818 -0.6012693 -0.66386855 -1.5748484 -1.5315857 1.4718426 0.0112253055 1.6249529 -1.7267426 -0.009554647 3.1034634 -2.1099455 -1.5120653 3.0199897 0.034354985 0.39304236 -1.0999523 0.661219 1.2876592 -0.8659746 -1.8621022 0.4166856 0.50458866 -1.2704475 1.2847105 -1.3671701 1.16472 5.0472345 2.2190945 1.608078 -2.82672 -2.1161044 -0.07993016 3.3504858 2.2919745 -4.2162447 1.4978456 -1.5750158 5.847701 -3.3867896 0.65948063 -1.4935329 -1.9109731 0.8706976 -2.71564 3.4327037 -3.2646313 -0.8863647 -1.8443191 0.6531733 0.10134208 -3.4803867 -3.249975 -0.26726285 1.9094744 1.3781803 -2.190824 -1.8499317 -2.6704586 2.8086102 -0.58304125 0.24316421 2.2973304 1.0311195 4.4649687 -2.9940605 -1.0384846 0.20522512 3.2186859 1.8951918 -0.88564837 0.37936428 -1.6911411 0.30244008 2.044557 -3.0464625 3.3697548 1.8416067 0.46071556 2.359887 0.8152951 0.73754823 -5.4918466 3.381362 3.0126882 0.49403036 2.6623566 0.9584535 0.7981222 1.6166878 -0.068124935 0.022186697 1.4209238 1.7415518 0.23596834 0.59569335 -2.5589495 4.669195 -0.03892292 1.4776814 -1.2657733 0.5079612 -0.18574266 -0.3286835 0.041575156 -0.75781834 0.60269713 1.1055548 2.0092595 -0.60162723 -2.641647 -1.2123882 -4.6025376 -1.3266137 -3.7940812 -3.469682 4.1027308 1.0991215 -0.22903728 -1.2625561 -2.5379496 -1.0160265 1.6963468 -1.0363773 -0.5547672 0.6515738 -2.2574165 2.0432372 -1.7522244 1.55062 1.3567364 1.2111014 -1.1902646 1.2316184 2.0366814 -1.0221492 1.819639 -0.3740509 -0.79148865 2.087062 2.9686844 0.7969146 2.5633295 -1.5946639 -1.8838624 1.3301419 -0.11502056 -0.95102614 0.69785607 2.2209594 3.727077 0.403266 0.7095915 1.2338387 2.50673 3.0697393 1.5963134 -0.42869222 -1.089954 3.8624032 1.3269323 -1.7567708 -1.0968707 0.5296404 1.9911466 -0.1585421 1.1768626 -4.432557 -2.2702565 1.1367042 3.716822 -2.4215565 -0.83015126 -3.0141282 0.3186808 -2.0479403 -1.7005988 -1.6498784 -0.864174 1.6387616 -2.314865 -2.425931 2.2498112 0.79420245 1.3699589 1.9441879 -0.17035457 1.2863302 0.6076466 -1.5353132 -1.6717732 -3.2363298 -2.9663508 0.51047075 -3.217004 -0.30745772 0.61707306 1.890078 -2.1719575 -0.690463 2.9962716 1.3451797 2.9455318 0.14849204 -1.268661 2.9201734 1.8982389 -2.6925938 -0.20691516 -2.2305284 -2.8798866 1.4622272 -1.6792221 0.56456184 -3.0062878 -1.7624716 -1.5318725 -1.6727791 2.5385923 2.5016158 -0.5953807 -0.17287564 -1.344835 1.4432102 3.3651114 -2.7621691 -2.4220042 -2.7945366 -3.5145116 -2.8333836 -3.4446867 -1.6175474 -2.0627124 0.1249408 -0.33442354 -2.878497 -2.0427911 -1.84339 0.73830986 0.14106989 -0.30019468 -1.2449821 3.4838867 -0.47955304 0.15910278 -3.450292 0.31492245 -1.6145262 -1.4470613 2.1684158	Pyrrolizidine is a bicyclic organonitrogen heterocyclic compound comprised of two ortho-fused pyrrolidine rings which share a common nitrogen atom. It is an organonitrogen heterocyclic compound and an organic heterobicyclic compound.
45266864	-11.170672 19.107525 6.5266094 -2.071647 0.54860044 -56.560608 8.132546 -5.2722106 35.36063 11.744995 -2.9891768 -11.268512 -33.02949 26.39469 17.615856 -3.5000265 19.377962 -26.676352 -74.161896 32.464005 -19.81208 -49.078274 -30.597897 -9.975625 -27.916887 8.135528 3.3477535 19.308561 7.4175987 -19.196383 8.757703 -4.844638 5.7295504 25.874065 54.090565 -2.1040995 -14.951683 30.26048 2.3176615 -0.57450956 -32.13835 12.813856 -7.638432 -0.19106813 -7.251263 -5.203439 -4.4295015 17.183857 0.7275965 63.514523 20.451094 -10.119213 30.979391 -0.7336254 49.24703 4.338336 -14.293044 31.50535 -12.164869 -1.4956931 12.245042 -20.020018 1.964649 17.791267 -18.895845 0.57926655 13.718038 15.643003 -0.38414142 -24.32147 -0.40128887 11.080871 -37.63576 14.907999 0.32857174 -21.41815 -54.829857 33.291214 0.6149541 11.586974 -35.827023 -18.070023 -14.660716 11.142718 17.451683 -9.226477 23.308573 2.2912364 22.008795 -10.818632 -8.219314 -0.036194142 -2.316273 9.586745 -8.43411 -11.893364 23.047873 8.839537 7.4324613 -13.816338 30.591263 -8.730982 -37.82127 -0.02358152 32.158714 14.619221 -5.664543 -1.4474018 0.48272455 15.575154 -24.712969 19.666391 10.432595 -4.220604 42.65311 -29.183401 -8.339498 17.157928 30.649199 20.43737 25.654705 11.200146 -27.966225 -11.899163 19.643587 -60.985004 52.607197 21.209295 -41.51494 23.032421 -1.6450703 9.516534 -40.50239 51.626217 62.541813 13.888009 13.1406 -12.026242 42.571587 43.347115 -23.815516 -2.729273 6.445448 9.507184 59.12169 -17.31906 -22.595743 46.64829 -39.232338 4.074987 23.195906 13.314206 -26.831783 13.856282 -1.9766655 12.508619 53.737328 25.210531 55.752777 -16.945362 -53.516716 6.981216 -23.139458 1.5261829 15.344913 -5.695088 80.28847 26.168282 -34.862995 -3.0798476 26.929737 37.51437 18.542704 -1.0209463 -10.2601185 0.45648134 31.328777 35.938797 -9.385062 -6.5147014 -34.255077 5.9164605 -29.748953 -0.41266325 -0.11891458 -14.231905 3.8500013 -20.050861 10.343836 -2.521421 17.320324 16.453165 9.598933 19.982952 7.584584 15.12433 4.747825 1.2008395 7.4070187 7.0374193 3.9321613 -3.153539 16.722431 42.639572 14.624078 -0.07116417 -8.233283 3.9675093 -1.5523568 21.39422 5.625935 -10.23851 -22.680733 -12.692328 -16.618092 25.169245 -0.767817 2.1984534 8.2402115 -15.987686 -6.3244843 -4.143062 0.72135884 25.398846 -12.067303 -28.677341 -29.103136 8.697564 15.0735655 13.240349 0.34061372 8.09786 9.180745 3.2504787 -8.580759 3.7895682 29.734425 -3.4816103 -41.30897 -20.157202 -10.738751 -2.2276924 -4.3407726 -6.530878 24.971197 8.09821 8.034178 -21.303558 -6.372696 -13.683858 11.240026 9.330626 -19.803066 22.82781 18.080082 26.039536 1.3746536 -41.23123 -16.00278 16.69227 -25.144978 -12.274475 3.2216544 -5.031099 5.504986 -7.8778386 18.957602 15.638654 30.876894 -4.197695 3.5017993 -5.4711213 3.6522756 1.9346627 42.048588 35.009262 -6.9264326 -18.078344 20.246035 19.573044 -2.85753 -9.900555 8.933532 6.4129224 25.525715 -24.783356 -19.553022 -14.772449 36.70376 9.906233 10.56457 -19.698936 49.701687 -8.420466 8.2926035 -43.767056 -8.6702385 -14.085345 20.483334 8.742441	Alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap is an amino octasaccharide comprising two acetylated glucosamine residues and six alpha-L-rhamnose residues, one of which is at the reducing end.
102515364	0.467048 2.6828892 1.4437906 -3.6128926 -1.4589319 -5.2591553 1.2500527 2.8311946 -0.45637465 2.289208 3.7703686 -3.5819278 -0.23181857 -0.9622641 -1.2875755 -3.2624657 -1.1406181 -0.98428226 -3.3807108 2.3611069 -5.5666895 -5.09626 -4.6177745 -3.2472649 -2.9058683 1.2781345 1.9348993 2.2654138 -1.7035916 -4.307194 -1.3499026 -2.9384804 0.3551829 2.6448712 3.2512267 2.184444 0.13236593 2.8158045 0.29128528 4.873014 -1.8052121 -0.08089164 -0.8642234 -0.76242775 -4.1495805 1.7123811 1.1321646 0.6824786 -2.53231 1.6775484 5.849085 -0.61579406 1.8392239 2.8584127 5.2621613 -1.0958803 1.9938134 -0.34200016 -2.2870157 -0.7939498 0.9084487 -1.6532872 3.12145 2.0941904 -2.4265199 3.431087 2.760432 0.6905955 1.6460017 -0.6731363 0.9931931 2.6998305 -6.323071 -0.015562698 -2.7678812 -0.5635363 -4.2033954 -1.1725348 0.13064851 1.6260552 -4.299849 -3.6029444 -2.2649195 0.9130572 1.6998992 -2.5461216 2.1207175 3.6191468 2.2843006 1.6359383 -0.9810307 1.2585254 -0.22877988 1.9772806 -3.0037317 1.3777736 3.6346076 -1.3254275 -0.38480884 -0.042252645 3.0914757 1.6428722 -3.2772648 -2.3168728 -2.5096767 -2.3187306 -1.2653561 -1.257055 0.9442373 4.8875327 -4.380142 -2.1592188 -2.839876 1.4412024 2.5595448 -0.64346594 1.2962108 0.124055535 2.5615265 2.442109 3.6295943 -0.35874665 -4.1804833 -0.9183958 1.3040396 -4.164518 6.474267 6.4660897 -0.037293382 2.4568365 4.836185 1.2068446 -4.8699617 4.0832386 3.1654267 -0.1396535 1.5373214 -0.65841603 8.26684 0.36127216 -0.17950211 -0.755702 0.23272666 4.4474835 5.3675294 -6.1762567 0.50892586 4.3263836 -2.5254567 0.26839536 0.580411 0.94802374 -5.105966 -0.47717524 1.1068648 0.19800432 4.6719327 2.781942 4.2249117 -0.44268212 -5.2802505 1.7092817 -3.1230993 -3.7398963 1.0674448 -4.862144 4.7843 2.4808896 -5.5038333 1.2853057 1.2664609 4.391523 1.2926881 0.6824263 -0.4121669 -3.0511858 7.319598 5.6649127 -1.2967099 -6.0508523 2.3706498 0.17603159 -2.8923206 1.3502681 1.4306648 0.35259223 -1.9910944 1.1976922 2.4432201 2.155586 4.1639814 6.0335393 1.4487325 -1.984886 -2.7086997 0.648456 2.251884 1.1745223 -0.5101792 -0.843196 -5.165689 -1.8821447 2.5226433 4.7850337 0.20492598 -0.29041833 2.5442922 1.9859141 3.297524 3.8210802 -0.8404907 -0.7506335 -0.4828165 -0.59199286 0.55060244 1.2315887 -3.4655702 0.30865788 3.4495592 1.2214628 -0.7955633 1.4398973 -3.266338 2.2155268 -4.6234174 -0.98128957 -0.5966686 0.79488313 -3.489389 1.707499 -0.64237213 2.3670406 -3.8230014 -1.6143546 2.2553513 0.50816715 2.9584043 -1.8098186 -0.8566494 0.43996328 3.244479 1.1086553 -0.40912074 -2.4424517 2.8149981 -2.2211337 -0.24559359 1.0681536 -1.8133817 0.49741524 3.3343484 1.4761001 0.84073526 2.54041 -1.1585672 0.36166617 2.7421072 -3.1793036 1.3069261 -0.10665898 1.354777 -2.4526207 -0.0019581318 -0.8961503 1.6458912 0.73021793 1.1790355 1.5363472 3.9288685 -2.7013137 -0.9386876 1.5123245 4.142077 1.9405541 4.6462336 0.00045575202 1.3880961 -1.7593765 -0.91250765 0.37372914 -1.6091437 -1.0427387 -2.6154196 -0.076722905 4.265976 -1.5719906 0.77518266 -0.591272 1.3731099 -0.22384207 7.096962 -0.13819382 2.648339 -3.4103072 -0.797162 -3.8216307 -2.0149496 1.3605965 4.0493054 1.4086041	N-acetyl-L-phosphinothricin(2-) is an N-acetylphosphinatothricinate(2-) obtained by deprotonation of carboxylic acid and phosphinate functions of N-acetyl-L-phosphinothricin; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-phosphinothricin.
7204	-0.6974516 2.8867621 -2.154087 -2.3984776 0.25748616 -3.082552 -4.48895 1.3019158 -1.3566515 0.29223755 3.589101 -4.3377194 0.41795233 3.9492288 1.3386192 -0.60298246 2.152995 -0.069037855 -7.9130025 3.264516 -2.1834025 -2.3384058 0.38403636 -3.804108 -0.23628964 0.49553245 -0.7703858 5.3872595 -1.7136672 -3.614284 -0.95869833 -0.7582205 3.0239713 3.8718677 -0.33444098 4.8004594 0.86814046 3.0012655 -0.26229236 0.55340356 -2.44385 1.9443023 1.5022345 -3.8184419 -1.6176133 -1.4949453 4.0197825 -3.1867085 0.07993637 2.5655758 3.0065842 0.24009168 2.6977346 2.5534885 0.4743556 0.5896363 -1.9200554 -2.4278917 -2.4968626 -0.42685628 -0.6523514 -0.565734 -0.22854188 2.2154727 -1.6248263 0.4299947 0.63786346 0.9653636 0.2256733 1.6826174 2.2569225 2.6096952 -0.5825327 -0.21797648 -1.2051846 -0.87198025 -2.290605 3.0987535 4.4817443 4.4018464 1.025689 -2.70285 0.43421444 0.16352868 -0.5088681 -1.3110367 -0.67719054 0.9540945 5.086701 -1.4463524 -2.0328648 -2.4940736 0.81940824 1.5546775 1.3479819 2.4310222 -0.20225728 0.13258933 -2.879053 0.25959423 -0.47996587 -3.203138 -4.0639396 -2.280461 0.46987325 0.7360984 -0.9805688 -3.0207932 0.8805164 2.2881882 -1.2689054 -2.3895934 -2.7881138 -1.830364 2.5378158 -1.7012432 2.4327378 1.7039526 -1.2781688 2.6272697 1.5579038 -1.4450682 -2.9743595 -1.6051519 2.7117112 -4.1263385 3.6032841 2.739993 -0.46559694 1.1095542 3.0856192 -0.3822496 -4.769611 2.220118 4.4055033 2.558793 -0.05992697 -0.20572865 3.8838522 2.931046 -1.2544475 -0.7596832 -1.4358429 1.024585 5.4156046 -7.024656 -2.255609 2.5316453 -2.9295554 1.1928915 3.439436 -1.7076646 -5.663946 0.2979615 0.37772065 1.0093073 4.042539 1.2335862 0.9914144 -2.9007256 -2.7356524 -0.5938832 -3.6172445 -1.478219 2.4424605 -3.0134237 6.4798465 3.6063554 -2.376952 -0.34358624 0.015450157 -0.060714066 4.439651 -1.3039737 1.8983792 -2.194181 3.834213 1.1397773 -2.8017051 -0.37400287 3.6519346 0.3627867 -3.3953311 -0.7450659 3.0900507 1.2517654 -4.086877 1.9260818 -1.025532 1.1940619 4.6048574 0.3640119 0.1202828 -1.6259261 -2.5971353 -0.92783743 1.1746103 -1.1889652 -0.36239532 -1.5908598 -0.6917776 -3.6014998 1.1442136 1.93076 0.08016063 0.35959172 -1.01315 -0.84879535 2.7958124 1.7761714 -1.8418628 3.842662 1.5321811 -0.19855483 4.1064243 -0.16485223 -2.463745 0.99062455 0.72663844 -0.8779131 1.8849169 -2.9144683 -4.981001 -0.0009562969 -4.332216 -0.01009509 3.0854623 -1.4192381 -0.10587289 -1.8457183 2.25101 5.1603265 0.16990235 -2.0110254 -1.7698131 0.63906753 0.7994514 0.7961194 -1.3188348 0.09038225 0.83631647 -2.2190995 -1.1266546 1.4293531 -0.87356305 -2.5972047 2.611166 0.8220556 -2.8625438 0.8790754 1.1758785 2.7190053 1.9089079 -1.3366765 -2.984181 -1.323497 1.8231322 -1.2445611 0.25239012 -3.7245347 0.21447632 -1.4743041 -2.004329 2.0004582 -3.5984175 -0.41591594 -0.762879 -0.74322057 -0.7668766 1.0136247 0.6064894 -1.079769 1.5443926 3.4174094 5.991676 -2.4410622 0.3445257 2.1273098 -0.72951746 -0.25874555 -4.698934 -3.7106085 -1.9515154 2.4652174 1.5888636 -0.9215503 2.4430401 -0.42850593 3.3072891 -0.57261527 1.8539888 0.92812854 3.7809944 -3.3817186 1.5825655 -2.0970304 0.03625321 1.5553834 1.303323 2.7797236	(4-chloro-2-methylphenoxy)acetic acid is a chlorophenoxyacetic acid that is (4-chlorophenoxy)acetic acid substituted by a methyl group at position 2. It has a role as a synthetic auxin, an environmental contaminant and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a member of monochlorobenzenes.
100472	-2.468959 6.8915873 -1.5733275 -5.3222804 3.1907644 -7.701578 -8.215078 4.9897532 -6.271068 3.3571372 4.4888983 -4.9125466 1.8940473 5.1668634 4.4432487 -3.1982276 1.4859122 1.1313682 -7.562055 4.655159 -6.1799955 -1.1710001 -0.71062297 -7.243783 1.8018242 -1.0844891 -0.9770036 5.780511 -3.1575494 -5.8256793 -2.3086417 -1.1952069 3.1630924 1.8000172 -1.4981676 5.6917095 3.8526485 2.408625 0.48571348 1.8723675 -3.7126422 3.4452736 4.1889133 -3.0943224 -4.553757 -3.9151723 8.584847 -4.0164557 -2.3652577 3.2886474 8.201408 1.3723624 4.250967 3.3442607 -2.9250355 -1.9478254 -2.16691 -5.7099266 -5.7670937 -0.055953562 -0.26820534 0.021647274 -0.07106379 1.2361759 -1.273351 4.3435307 -2.774517 -0.7876654 -2.0531042 4.187714 -0.5941975 3.8596652 -3.0261948 1.4075922 -2.6238096 -0.04636392 -4.1822553 5.324896 4.0528417 7.4035406 2.5567777 -3.5944116 2.7554255 0.26846838 -3.0472734 -0.95135516 2.3471715 -3.415896 7.233885 -2.4787097 -2.1618083 -8.626872 -0.5789287 2.051125 1.7036887 0.8280569 -0.9537807 -0.20791875 -8.361768 -0.18193397 -4.174618 -2.7099051 -4.6749682 -3.6896548 4.2941027 0.4690764 0.048537247 -6.2147264 1.8603173 2.6664124 -3.8959122 -5.631716 -5.9991565 -3.6276515 6.1419635 -4.7414603 5.973477 2.7647536 0.7343382 5.834131 1.0402114 -2.233975 -5.5865455 -0.7032675 10.382393 -6.3039327 5.1116 6.6221247 1.728827 0.29404733 7.005153 1.7038412 -6.9038043 3.0408618 5.8167567 2.8847756 -4.6916494 -7.250242 1.4648399 4.550617 -0.5781181 0.5503928 0.040889945 5.0471163 11.482532 -8.234924 -1.3110677 1.2698029 -8.054582 2.5618467 12.501974 -7.5559707 -12.075111 2.0988286 -2.8779244 -1.0649056 2.4006302 -0.1750753 2.6028738 -9.696113 -1.6316175 -1.4069818 -5.6672196 -3.1084774 6.011416 -3.2708068 11.739364 3.2365768 -2.6352565 -3.5465739 -0.97181803 -2.614275 7.846893 -0.85717547 4.5792007 -5.4409213 4.6620297 -1.2532421 -7.706649 -1.7048191 10.34538 -0.3330084 -4.9272184 -0.47082198 5.459379 2.131861 -8.035711 3.3433704 -4.4511585 -0.12193378 10.397967 -3.512882 -0.8718476 -4.11449 -6.334243 -3.154659 2.7063348 1.3715532 -0.78327614 -2.160824 0.80042017 -11.78807 1.4973094 2.7971478 0.12126018 2.2188947 1.2121993 -1.5032454 8.296076 4.480619 -0.94013005 8.956716 3.2251797 3.523007 5.7111793 2.8126945 -5.584444 2.7300444 -0.7815696 -4.22913 3.0455315 -10.072947 -7.853197 -3.7203815 -8.173739 2.823533 8.740925 -2.7504075 0.5839201 -3.8159728 0.18630737 10.168592 2.0987399 -3.3942049 -3.2654753 0.53853583 -3.0635033 -0.31335115 1.4398896 -0.49716356 0.27854806 -5.719031 -4.447676 0.2572861 -0.74165344 -4.014868 4.6769323 -1.4759821 -5.8893485 2.8264372 2.2466366 6.8894553 4.9292846 -2.9967449 -5.0610404 0.44531202 6.0578055 -4.2748156 -0.012960523 -8.076147 -2.3221889 -3.0170984 -7.296445 4.9475265 -7.554719 -2.2140024 -3.5854774 1.702803 0.82375276 5.083842 1.9307592 -0.93588436 2.549321 9.639893 12.086582 -5.8830457 3.2973795 6.0099387 -0.6550871 -0.012207575 -7.5009537 -8.320642 -4.297303 8.153698 3.737208 -2.7403393 6.3358264 -1.0792191 5.213744 -1.9936545 4.058607 1.459184 5.970405 -2.816098 2.2090433 -4.4109116 2.2608309 1.5713075 0.1534597 4.9611354	Difenpiramide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group from biphenyl-4-ylacetic acid with the amino group of 2-aminopyridine. Used for treatment of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is a monocarboxylic acid amide, a member of pyridines and a member of biphenyls. It derives from a biphenyl-4-ylacetic acid.
38988970	0.91079485 8.177102 -1.656049 -3.8975453 1.9404548 -14.825348 -7.3141613 5.598798 -0.99866897 8.750101 5.7562513 -10.100657 -2.4422739 0.91084206 0.2946643 -6.1558456 -0.872966 -0.96896505 -12.439746 5.972843 -8.870874 -8.567161 -7.384278 -5.8975053 -2.0075755 3.6803317 -0.29299736 5.4478054 -2.1035488 -9.274665 -0.7689245 -4.333633 0.789451 8.176411 8.55394 2.630208 -2.3467126 6.1252184 2.8926053 2.5065863 -4.2531056 1.341483 0.5393885 -0.81654775 -7.357622 -0.16466346 2.059368 0.8727342 -3.582003 6.7168064 9.675587 -1.1937175 6.3845124 3.5448146 4.504812 -1.4986161 0.6961764 -3.7717552 -5.500907 -3.5195284 4.515341 -4.4225264 4.0338917 1.922169 -5.8597736 3.4835844 3.370129 4.887104 -0.97554886 0.34009075 2.3794913 4.021257 -10.841497 -0.5007327 -4.985319 -2.8270261 -5.962186 4.3912363 3.499249 7.0847516 -5.942148 -7.9006453 -3.0835373 5.851237 3.8534663 -4.928637 4.413658 5.2001586 4.949211 -0.77852875 -1.609713 -0.58995056 -0.53555477 4.0092006 -5.155203 0.59814674 1.1234854 -2.235901 -3.0435028 -1.7507937 2.1180215 -0.31371528 -8.078366 -1.4803791 3.094733 -2.092093 2.8912616 -3.7225559 -0.78412586 6.293608 -7.317948 -2.566868 -5.6010413 0.29439908 10.877878 -3.45346 3.5873773 2.305052 6.467466 6.681748 8.0000925 -3.6681914 -8.311396 -2.9320743 6.106888 -8.5307665 14.769762 9.916988 -2.0775456 5.9808583 7.988278 1.839942 -8.196002 8.708174 9.618851 0.59117854 1.747189 0.8968382 11.850985 4.8297033 1.4856831 -4.2932796 2.2002857 6.688191 13.929173 -5.53876 -1.5308096 11.973518 -8.153164 1.1021875 6.6790967 -1.6945335 -10.6284275 -1.6444018 -0.99873036 1.9718419 10.58908 5.2916355 7.3026385 -5.326754 -8.722282 -2.2106562 -8.1594305 -6.0919924 4.7662516 -8.589952 16.617365 6.809433 -8.448395 -0.14599285 0.8072206 2.7791486 7.343038 -1.5336232 3.8667421 -3.4376156 9.430117 4.4939117 -2.3093815 -3.8152874 3.4864578 0.29585698 -5.3138895 -3.0516033 5.554422 -1.448859 -6.8060975 0.1331024 4.4126987 2.0358455 13.302264 4.9760914 -1.5421379 0.333877 -8.256198 2.477759 2.6757631 0.8922987 1.2741076 0.5559169 -4.23001 -7.7938876 2.7728896 8.140182 1.6224704 -0.07540199 5.391214 -2.3797686 6.200234 5.802976 -1.1954417 4.4763517 1.2331178 3.113656 2.124604 3.6047134 -3.726428 1.5245848 0.5666777 -4.285583 1.0236756 -8.538553 -5.7781706 1.3201369 -9.658887 -2.6633363 -2.120005 -4.9276223 -3.293042 0.68434584 0.19028252 7.3890214 -2.894182 -1.3375837 1.2643006 2.2373147 7.5578656 -0.9167104 -0.43461967 -2.6257343 4.193232 -3.1691313 -5.228703 -0.87591857 0.3783499 -4.4887743 2.581435 -1.2216542 -6.4599876 -0.22229733 8.016671 4.880306 1.2391324 4.5787086 1.2165986 6.358003 5.874452 -10.746482 -0.17778529 -4.309998 -0.6472834 -4.14235 -2.222998 1.0104573 0.7803314 -1.070909 2.0067806 4.118418 6.361049 2.3750575 -2.3212638 2.7478256 5.2656612 3.5937958 11.266208 -0.024680614 4.8046107 -2.5723286 -1.2554866 -0.3061552 -2.1948905 -4.124936 -0.60371065 0.84275615 6.589791 -4.2183905 -0.89285064 -1.7631049 2.6577053 -1.6346338 8.009036 -2.321544 8.524046 -5.605568 1.2330492 -11.623085 1.1840374 0.17730871 2.520465 4.312078	Blasticidin S(1+) is a guanidinium ion that is the conjugate acid of blasticidin S. It is a guanidinium ion and an antibiotic antifungal agent. It is a conjugate acid of a blasticidin S.
6536806	-0.97728664 6.378591 -5.2162266 -0.9814861 -1.3376843 -1.7757227 -5.999579 1.5995734 -0.50892156 -1.3979568 4.1439652 -6.0200663 3.5697682 11.230111 2.121393 -1.0517211 3.7097228 2.561643 -9.609888 3.0721097 -2.5864387 -2.198649 2.2440703 -4.6937656 -0.5488492 -1.1535968 -1.415877 5.6392045 -2.5275009 -4.748666 -1.8626175 -1.020722 4.62899 5.4943786 1.5168222 6.7668476 1.4953688 1.6400104 -0.5947665 -1.2013555 1.4551598 0.28506795 1.1119683 -8.076288 -1.0402541 -1.6629608 5.4606304 -2.7058616 1.6428599 0.92845684 5.223929 -1.8230212 3.1678262 4.85961 -1.8421719 -1.4010353 -3.0953846 -5.945415 -3.2825284 0.5738099 -2.3087215 2.0094724 -1.6809635 1.9235204 -2.2857118 1.3191112 -0.5784747 5.2930207 -1.500303 -0.24969618 3.4826155 3.5059927 -1.920838 -4.3705873 -1.3928664 -2.1772017 -4.554253 6.606989 10.755188 9.124014 4.1624312 -3.964261 3.2183285 3.2340753 -2.0491507 0.016772993 0.791966 -1.0495408 6.199774 -4.576816 -3.4275281 -2.7769663 1.1696694 0.6384072 -0.6542027 4.178274 -0.12066972 1.3219731 -4.871885 0.7733632 -1.9945652 -7.03392 -6.6042476 -1.7003098 4.259386 0.38209385 2.372325 -4.210769 1.0951341 2.0456243 -2.1449049 -3.84808 -4.630841 -4.2462173 4.5008693 -1.6007094 3.0007231 -0.5875965 0.1825611 5.620204 3.8055866 -3.0631113 -5.988372 -3.492756 7.4780545 -6.92848 7.1936994 1.3183508 1.7972683 4.021036 5.033884 -3.3944056 -8.23449 0.15926653 8.695651 2.9123778 0.51558065 -2.5755112 3.1153865 8.46212 -1.5512376 -2.4051957 -1.7405366 2.7392282 7.416607 -4.496646 -2.779618 3.3161645 -4.8176746 0.051685303 4.599781 -2.26494 -15.242875 1.0332346 0.31826675 -3.2056832 4.7825956 0.75531346 -1.3098208 -7.1835084 0.8612007 1.2914892 -6.7031627 -1.0406953 5.4667463 -3.0722723 6.904902 5.008812 -1.8419192 -2.4873946 -2.7667832 -0.05440464 5.554643 -3.5850453 3.278907 -3.2007318 3.5241425 0.7103285 0.16637832 4.5034485 4.491414 -0.8499049 -3.7244885 -4.408746 3.795725 -4.233473 -9.25162 5.2871885 -0.028902253 -1.2503164 8.060522 2.2073357 -0.5690678 -2.41884 -4.78181 -1.6704252 2.9726527 -4.7815814 -1.4151757 -1.2035834 2.0834205 -7.719293 2.3219824 1.4332755 0.5330201 2.8391147 -0.28560618 -6.4577866 5.7134695 0.53332245 -0.41914332 9.633409 4.499066 1.7434719 6.907248 -0.84769094 0.71927154 3.0898414 -1.5780573 -2.2286496 2.7404995 -8.871254 -5.7501907 -3.5462132 -7.2354183 -1.1963681 6.502954 -7.200083 2.9748604 -6.1581364 3.1839797 9.28882 4.4494634 -3.8999119 -1.6999862 -1.7835023 -0.15479773 1.1155978 1.9724051 -0.3139823 2.2860825 -7.8210144 -3.7699475 0.96230406 -2.3825693 -3.255581 5.0306096 1.7842484 -2.942938 2.586715 3.3907664 5.1264086 3.0458264 -1.1387706 -3.2240825 -0.6834346 4.413216 -2.3948953 0.40171978 -7.4228277 0.6434332 -2.8131676 -7.2903705 3.0699775 -9.527301 0.7925873 0.22985084 0.06532188 -0.36058772 3.4954426 1.8585899 -2.0260355 0.4516064 7.596578 4.5515313 -5.2481675 4.528868 7.394667 0.44592068 -3.5102265 -9.394788 -5.5915837 -5.063124 6.6188436 3.2400103 -2.1228101 0.5547662 0.59077966 5.10282 -0.5800329 -1.4658296 2.3231804 5.6835237 -4.0836525 3.1557727 -1.5999503 2.5414338 1.7881174 -0.8033533 2.2636273	SU5614 is a member of the class of oxindoles that is 5-chlorooxindole in which the two hydrogens at position 3 are replaced by a (3,5-dimethylpyrrol-2-yl)methylidene group. It has a role as a vascular endothelial growth factor receptor antagonist. It is a member of pyrroles, a member of oxindoles and an organochlorine compound.
11205154	2.77478 6.4184937 -4.7059283 -1.990332 -1.286441 -4.9162817 -7.597588 3.2458515 -0.41386867 2.1880856 7.17017 -6.818141 -2.0508144 9.3360195 -0.21368928 -1.5486094 7.5060906 1.6787136 -11.469027 6.4218407 -8.342778 -4.5524874 -3.9327915 -6.4580545 -3.0973403 -1.5865291 -0.8094943 13.103196 -3.3662307 -2.4563189 -0.13483104 -1.829436 3.9076877 8.81596 5.8798513 4.1665554 1.1171707 4.7963257 -2.7893636 -0.6428233 -6.2060404 0.882904 6.1651826 -2.4516406 -4.731859 -2.9168012 8.292069 -6.6606736 -3.4371634 5.3038173 6.855178 0.46992832 5.4904757 4.184842 -0.84910315 4.63694 -3.7813528 -1.8826605 -5.9422584 -1.5763639 1.9310974 -2.4136374 -2.6992955 5.8464947 -2.6464748 1.468162 3.7360256 6.607924 3.0059917 0.42508304 0.9755119 1.8415912 -0.3849786 -1.1409624 0.87919253 -4.6175685 -4.5610085 12.591438 10.018527 9.230995 -2.953838 -6.6643333 -0.14044328 4.049635 1.3034408 -5.127204 -1.6046687 0.07839532 15.33045 -6.5379677 -0.9195589 -3.396556 -2.3534868 3.1978276 -5.4749618 4.800547 1.4099402 -2.835119 -4.3971596 1.3793032 -0.42914957 -6.3985534 -10.280362 -1.9246982 5.6454496 2.0166564 -2.8079555 -5.486939 -1.9367502 6.9624944 -8.754712 -1.8191667 -0.8872546 -2.042459 7.670457 -3.6578987 0.8426676 0.94913673 3.1909897 9.355664 4.25751 -1.5461351 -8.124255 -6.236404 8.013587 -10.113046 12.871997 3.6625633 -0.54092854 6.7548532 7.9234176 -0.5667913 -10.640887 8.39228 10.757716 3.6436825 5.850099 0.71466035 5.1901383 9.330607 -1.7250042 -1.9064593 -1.1895435 4.6225963 7.4453964 -5.3346996 -6.0288253 10.17869 -5.3499713 -1.059854 4.647771 -2.9388592 -5.841807 -1.2654191 -1.797321 -0.69428897 7.7196302 1.1414311 3.373462 -5.533928 -5.5183034 0.12850842 -10.014485 -3.3314674 0.3587017 -8.017862 12.395313 4.8830724 -6.145085 -2.979873 -0.9230042 1.7804371 7.6293764 -2.584819 -0.8314524 -2.8286664 3.2724133 3.005513 -3.9349666 0.9740704 4.305791 3.4525342 -7.481413 -0.6413154 5.4556746 1.1216977 -2.278602 2.783225 0.7774832 1.2770411 8.765177 4.915706 5.5012074 -0.015960306 -4.293932 -1.2312587 3.729587 -1.8584394 -1.821239 0.7404698 -1.0311444 -8.780989 4.1249185 7.9457574 3.920611 5.8327813 1.3570745 -1.0126872 3.0079966 6.559216 -2.964073 2.2951803 1.3992792 -0.16719732 4.877795 1.1615733 -0.9209207 -4.7030573 -4.8304815 -0.3371424 3.1613765 -5.585805 -8.149124 -0.098149896 -4.8030515 -4.0728827 2.1052 -4.251327 0.33349547 -3.2563357 0.65033096 5.021078 3.1363633 -0.3105498 -0.93343025 3.6027112 3.948709 0.7871453 -2.1819148 -0.9857923 -1.8075876 -8.018199 -6.2973104 2.7135916 -3.3335195 -2.522277 9.554147 2.4524555 -5.6892667 -1.6175748 4.6787734 4.45545 4.5207086 -1.0460635 -6.8340464 1.6245055 7.066438 -7.3101425 1.7078973 -5.5881395 -2.738496 -2.7437036 -3.3017933 2.8741317 -6.2787375 -5.3841853 -1.256363 0.7050799 3.572066 5.270231 3.3575137 -2.9097207 1.6670074 9.167863 12.263498 -3.775389 -0.011584546 -0.8325533 -2.3832145 -3.847966 -12.587145 -7.518752 -5.6870117 5.9336762 4.6517997 -6.6157246 0.5287155 -3.5551484 7.2561336 0.8745281 3.1455185 -1.1976905 9.695658 -2.0137608 3.6150682 -7.5710154 2.3595145 -0.07947412 -1.2920529 6.7976017	2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione is a beta-triketone that is 2-benzoylcyclohexane-1,3-dione in which the benzoyl group is substituted at positions 2, 3, and 4 by chlorine, (tetrahydrofuran-2-ylmethoxy)methyl, and methylsulfonyl groups, respectively. It is a sulfone, a member of monochlorobenzenes, an ether, an aromatic ketone, a member of cyclohexanones, a member of oxolanes and a beta-triketone.
71464680	2.414117 6.3441644 -2.2495835 -11.514388 -2.9332373 -13.409201 -3.7418413 3.7984815 -5.1548414 1.7863802 4.7925415 -13.065873 -1.4600338 -2.2037406 -4.467532 -5.376376 0.73090565 -2.735929 -8.76959 5.528439 -10.444574 -4.701608 -7.088459 -8.714263 -5.132521 1.372144 5.83063 9.315901 -5.8697567 -8.052242 2.2777305 -3.925793 -2.0318975 9.385668 7.4480357 2.9834847 -1.6006969 3.3535488 -0.7213637 9.913409 -4.0660005 -1.1002414 -0.3672169 -0.7304875 -13.725435 -1.123951 -0.04944162 2.2454329 -2.2084897 7.4301825 7.0009336 2.4669735 -0.17043531 4.692091 3.882161 0.58335185 5.661123 1.2482623 -3.2699296 -5.044367 0.39955354 -7.9025145 8.391103 8.594453 -8.440272 5.535625 7.129081 6.0844526 0.3515002 1.1218218 0.40423226 9.12805 -11.825454 -2.076715 -4.668872 -2.74608 -6.222392 2.318656 3.9965553 11.808136 -10.701571 -4.428925 -5.721285 10.624802 8.46721 -8.003495 0.57798934 4.212008 10.871477 -2.0042772 -2.7784212 0.35191834 -3.7032425 5.9075794 -3.3947241 5.6619973 -1.1297421 0.096930355 -6.49578 3.6203632 3.6279023 -0.8087332 -6.7328677 -3.7680814 1.089451 -3.4545538 -6.0416937 -1.2293222 -4.099785 8.747982 -6.4936495 -5.9385285 -7.117025 3.3945653 3.603328 -4.307742 3.2312708 7.278378 4.547184 9.172141 2.847034 0.7334657 -5.5451627 1.5278771 3.8522222 -10.983776 14.979743 13.258631 -0.13781202 2.5581396 14.952096 0.11733403 -11.203431 10.609012 8.123247 -3.5294194 -1.7922153 1.8716464 15.57495 1.1059138 -2.99748 -4.80555 1.5503601 7.533912 9.999945 -13.547839 -4.623369 8.827792 -8.162573 -0.14479698 0.5197304 -1.46591 -6.764742 4.3441358 -0.22612256 -2.5735545 6.474924 6.309209 9.141805 -4.653382 -12.215393 -0.15159665 -6.5933795 -9.582217 -0.44768703 -9.979161 16.151264 5.6586018 -5.9322157 -1.8451601 -6.274606 7.6988807 3.560809 2.3581421 -2.1721768 -5.781921 11.3208 13.938309 -14.886189 -16.314188 8.037489 -0.809014 -6.4616547 4.3814425 8.254454 3.6057544 -3.4847507 2.7059782 4.559957 10.912619 11.081773 9.510527 4.3741636 -7.5797467 -4.248637 0.4415013 4.855889 4.288704 3.159939 0.20084825 -2.980633 -3.7695224 1.9919442 7.988193 -0.6542517 -1.0943284 8.42451 4.229853 5.46034 7.4646688 3.7880561 -2.6401641 -1.6779797 -1.7540977 3.106185 4.889606 -6.784601 -3.4044857 3.043892 1.9344554 2.2141922 1.2812483 -6.4054046 1.6202252 -12.485256 0.35626468 -5.0073905 2.5814335 -10.457372 8.983408 -0.017159048 2.2021282 -9.659851 -4.017131 7.259582 4.9019165 6.736338 -0.57717216 -1.5001309 -1.1082778 1.2973721 2.395585 -1.7045493 -1.1078146 0.6752707 -4.7515936 -1.0603977 0.57123446 -7.3828874 1.7681113 11.466398 4.315105 -1.2326626 4.8419127 -3.772358 3.1739993 8.828001 -4.2432017 2.9280975 -1.0751117 0.8221453 -6.267387 -3.0120366 1.0668147 2.8104448 2.1727412 3.7863276 4.8309903 9.355785 -2.706943 -2.855698 -2.1797419 1.8393712 5.888548 9.8102 -3.4092607 -1.0225554 0.7735355 -5.4764957 -4.013932 -10.097557 1.1351566 -1.50661 2.7839208 8.238696 -1.901968 -1.2681015 0.8593809 5.0802193 -2.6194637 13.495601 -1.5689752 8.286311 -6.74766 -4.74459 -11.880168 1.0587057 -0.2244634 3.9165611 5.349984	Gln-Leu-Leu-Pro is a tetrapeptide composed of L-glutamine, two L-leucine units and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamine, a L-leucine and a L-proline.
132282531	4.7313066 9.319045 1.2939804 -6.264756 -2.8068748 -8.112505 -6.099932 1.4964455 -11.085105 8.583648 14.020026 -7.7125826 5.4373794 4.394495 3.3744857 -4.5986304 6.140647 6.548076 -14.4784155 4.8852167 -2.4247284 -2.8804038 -0.4168864 -10.108188 -6.8488083 6.673519 4.210631 14.629237 -6.1829743 -6.7980013 -1.5074651 -5.720268 -4.321407 5.719573 14.889356 8.860929 -0.45053527 8.959436 0.15253921 6.301739 1.7290155 -8.547813 -1.4672213 -1.0208734 -9.338391 3.0497766 -0.59662676 1.5028098 -3.4396534 3.5350916 8.584883 6.5584826 6.808209 6.5055346 2.3428674 -5.2044797 -3.0039165 1.7516007 1.6006296 -5.6933417 0.7467724 -10.017346 -1.7593747 12.187789 2.9343894 -0.34126246 2.8714046 0.81278664 6.163033 -11.74045 6.5997534 -1.1220433 -5.658342 1.9544163 -0.7477713 2.8602943 -6.0093684 9.521039 3.8578007 3.9116719 -4.1452966 0.28234917 2.4101007 12.266267 2.6282957 -1.46178 -3.354611 -0.88564277 11.163444 -8.104002 3.5405753 3.3731537 9.2317 -2.6397796 -2.598654 0.28581947 -1.2093501 0.657841 0.7232566 3.5648148 4.8318357 0.5321857 -6.7214556 -2.0799716 -7.493737 6.9264755 -2.445518 1.2214336 5.262511 8.468897 -6.4564376 0.35425064 -12.995018 -6.2063403 -1.5687324 2.543929 -8.627685 8.065082 6.3465366 10.5746 14.861267 0.25716847 3.5841818 1.768165 10.480216 -20.918537 10.541828 14.168787 -6.256844 10.600289 10.469118 -7.6881547 -4.7568154 2.2665966 8.87414 -6.2668757 3.294666 1.0528971 13.473091 4.4679027 -3.7149377 0.57386243 4.9143095 6.0453134 10.170457 -16.330675 -5.026129 9.733646 -7.93195 -1.8402661 -1.3286705 -2.8490417 -11.272366 3.0712438 -1.4737297 1.5395297 -0.72098744 10.6000185 15.900633 -2.788664 -12.022301 7.8614774 -0.56076276 -5.8168397 9.6281 1.1880562 3.5668964 11.617819 -3.516169 5.67193 -0.32997593 9.641929 -1.4173274 4.2002025 -1.7503433 3.4008389 15.009701 3.9839282 -7.2597637 -5.3762493 1.9916197 2.6962738 -7.620793 -1.0055523 7.9308267 3.6848254 -6.430871 -2.3835227 4.900626 7.7408433 3.9031425 12.33411 2.3671012 -3.8771024 3.684398 7.7978926 8.626372 4.0132856 7.685194 2.3309739 0.36047912 2.6486316 2.560754 -0.48555464 4.976403 -5.596419 1.1745017 -6.944648 4.4052176 -3.742756 -2.860009 3.6684806 7.9099092 -10.585236 5.208517 -4.2001066 0.78503084 -7.966572 7.1056323 -4.4729033 -3.540606 10.537519 -5.882664 4.778035 -16.965555 4.851812 -9.591289 -0.0475403 -5.1012807 6.922467 6.4651837 2.2807457 -0.17684144 -6.0368176 3.7638402 -1.1352894 9.956156 -4.456147 -9.6445465 -9.176063 -3.6616857 -2.0276954 1.4799259 -4.0141883 -0.44019854 5.876832 -3.2226763 -0.8448958 -4.926297 11.722231 9.955614 2.8259373 -1.6265633 2.3706677 4.57935 -6.1850386 11.096597 -1.4548067 -10.592589 -5.8376155 5.4915414 -6.726204 -4.285091 -4.3026457 2.4886801 2.9781325 10.139425 -4.048643 9.283134 -3.4629424 -6.6849475 -2.0475612 0.42774683 2.9550471 -1.449015 14.134946 -0.90787804 2.8535783 7.6927476 -6.1061373 -8.732782 7.8357377 -4.129987 2.5212872 8.530677 7.990138 0.72927505 -3.802765 9.070122 7.8237934 5.7479677 1.78229 5.3498716 -1.6758543 3.1055717 -0.8771138 1.8117709 2.1565201 3.3855402 2.219734	(7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosapentaenoic acid is a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid in which the chiral centre at position 17 has S-configuration. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid, a hydroperoxy fatty acid and a docosanoid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosapentaenoate.
25201146	-1.8221593 2.9025908 -0.28524777 -1.2205336 0.6784222 -4.300447 -2.6683342 3.5379052 -1.1112926 1.3094677 2.2312484 -3.1009088 2.0936103 1.9425378 1.2159053 -0.85495067 0.6756397 2.861399 -5.1001334 2.336948 -3.054277 -2.4513595 -2.0391695 -5.0467424 -0.23761721 1.1988459 -0.38099486 4.908487 -2.7806208 -3.5212665 -0.73014003 -3.9160964 1.8230535 1.7497491 1.4276391 2.9311597 1.5600512 3.3305674 -1.0961949 2.0228257 -1.0442407 -1.094587 -0.20777461 -2.0127773 -2.5785115 -1.4573604 2.9045966 0.49083066 -1.1278256 3.0923386 4.2818832 0.33377624 3.30772 2.200403 0.8204879 -3.3922994 -1.337543 -3.0572243 -1.5401275 0.1354452 -1.8879789 -1.3483963 0.63514817 1.635035 -0.37628657 1.4367719 -0.69942564 -0.5473681 1.1914204 1.3545899 0.51985526 1.884157 -1.6482517 0.97784483 -1.6803843 -0.9581759 -3.0913527 0.9340138 2.5139213 4.784336 0.21293832 -1.2280289 1.1271088 2.0382736 -1.3635218 -2.167831 2.4019558 -0.07035874 3.760358 0.024072513 -0.6607745 -0.4098484 0.8703476 1.0808278 0.07745384 1.1721569 0.34344575 -0.46266213 -2.766741 -0.8137347 -0.70566416 -0.11901736 -4.1095743 -2.2610502 0.71045494 -0.1899624 1.014072 -2.3982155 0.72446585 2.918533 -0.22930324 -3.8205914 -3.5801826 0.09616157 4.004342 -1.3622575 3.7699752 0.83468556 1.2744073 3.8017762 2.8107207 -0.7190588 -3.186449 -0.5619638 3.2572165 -4.7056727 4.764652 3.7114317 1.6279136 3.426539 5.5810604 -0.78177226 -4.511983 2.488774 3.9118705 1.1328725 -0.16522081 -1.765901 4.628761 3.719598 -2.4412053 -0.38152254 0.74037015 3.262898 5.4404073 -5.2943845 -0.32724068 2.5979693 -4.6227174 2.0998507 2.8875113 -0.3010166 -8.059758 -0.2783366 0.016253978 -0.2709486 4.74433 0.5665469 3.0296407 -2.670866 -2.0903544 1.5008919 -2.1278968 -3.9330733 3.6764042 -3.0309258 3.7217984 3.2407293 -3.315863 -0.8662286 -0.32410383 0.8318198 2.3970392 -0.6537187 0.66892374 -1.7637362 3.006497 2.0243526 -3.623033 -3.738663 4.6909513 -1.1471442 -2.3670063 -0.8081116 3.5453017 -1.0337604 -3.7270188 2.4839768 0.4595518 1.5578852 4.7939367 2.6052427 -0.9130477 0.17576063 -3.5037146 0.2514428 2.4990637 0.6090892 0.11404977 -0.8885806 -1.9561375 -5.5232944 3.2261868 2.3310604 -0.71906006 -0.18890545 1.0852555 0.20781234 3.2028012 2.7433124 -1.2449975 3.167687 1.9799861 -1.7807252 2.6813579 -0.13703614 -3.0043144 1.2019645 1.2619498 -2.2967432 1.6758839 -1.8820533 -4.2201443 0.005899349 -6.6991906 0.4584955 0.89972806 -0.47935164 -0.13140737 -0.2843638 -0.16315247 3.4929142 -0.461919 -1.1292294 0.3561703 -1.0350896 1.8465263 -0.039833993 0.16015527 0.7437648 1.1820419 -2.08902 -1.5880159 -0.7304631 0.723411 -2.2584264 1.3128196 1.2936419 -2.7429843 2.925726 3.255617 3.7324314 1.6173922 0.9978833 -3.531687 -0.5174873 2.4645064 -5.345213 0.4549838 -2.0555573 0.4429077 -1.7366655 -2.4409158 -1.3515254 -2.2525551 0.055172175 0.20371376 0.055893295 2.2339816 0.30255306 0.99728256 -1.7905486 0.39930233 5.20547 4.9344063 -1.6392814 2.0240679 1.0573152 -1.0197346 -0.81161755 -3.298458 -3.551953 -3.9971535 1.8825089 4.173272 -2.542526 0.81470907 0.31419075 3.489296 -0.026684195 3.4263246 0.9488361 3.9133983 -3.4783947 0.36099058 -2.7880325 1.0743005 -0.6704562 2.4240997 2.3941975	6-hydroxypseudooxynicotinium(1+) is an organic cation that is the conjugate acid of 6-hydroxypseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of a 6-hydroxypseudooxynicotine.
65134	-1.9757398 7.3858066 -5.111074 -2.5089202 1.9014158 -7.2065268 -10.7140045 3.944052 -6.197895 5.2234197 10.07006 -11.259415 -0.10380605 12.609693 9.687387 -5.18211 5.4774632 0.5495363 -16.186342 7.1295605 -5.478934 -4.998861 -0.025820605 -8.002558 1.3179023 0.92432475 -4.7462273 7.8308673 -1.7283196 -12.523997 0.011252955 -0.08393378 2.0635839 8.178862 4.3474283 5.3947773 -1.1399875 7.6283264 3.7412543 -2.7519398 -2.6511807 1.5642033 0.38009095 -8.791378 0.6335157 -0.42599422 12.927847 -7.5699177 -0.4430179 4.7425327 11.701982 -3.0102465 6.794243 6.7137218 -0.73001724 0.3212233 -4.521649 -7.555827 -6.1130614 -0.9021057 -2.8586469 -3.3929117 -2.106347 4.5236397 -4.839646 4.64008 2.075293 1.4429736 -5.641826 5.707518 2.5424163 -1.5126247 -3.8104846 0.59810704 -5.275599 -2.8208632 -7.11853 8.789337 13.974267 9.691672 2.0232735 -4.104217 -0.36204886 4.480589 1.9650204 -1.7395706 1.2723982 -1.8843337 9.368451 -2.0244746 -1.8778156 -9.373727 -2.946904 -0.9180761 2.4640722 0.7539041 2.0203793 -1.9469256 -4.436228 1.2644438 -3.1628706 -8.627961 -4.9604506 -0.51981497 3.6345487 3.4660187 0.8544535 -5.075602 1.7255477 2.060567 -8.279716 -1.7387707 -6.870818 -4.09979 7.7647033 -2.1394463 1.2257855 2.5398042 1.4526955 10.418171 6.9481874 -3.305456 -3.6977339 -2.2338867 11.742186 -9.782077 10.068861 9.218683 -2.8392067 3.7005079 6.7022014 -1.1403879 -12.664929 3.9617424 9.594214 6.9067693 -2.823375 -8.90007 3.0895607 8.002446 -5.058694 -1.2732563 0.015672207 3.779857 13.102522 -6.8374863 -2.1732094 2.5611393 -10.192485 0.80688024 11.32684 -9.783332 -16.388798 4.817804 -3.561756 -2.8282504 2.9183316 0.18919364 -0.21828479 -9.522841 0.025663413 -0.44853437 -6.260369 -0.69943833 11.197366 -5.341571 14.220459 10.000642 -3.8347826 -3.2007468 1.5670364 1.4695591 9.095963 -0.7080026 6.517534 -4.1658845 10.231804 0.63248026 -9.095111 2.6288264 8.505134 -1.6134148 -8.583145 -5.3070374 3.7188928 0.2848127 -14.676205 7.938386 -0.8936324 -0.00042766333 11.06079 -1.5901537 -1.7189308 -0.4258293 -7.64835 -7.006331 4.1601973 -0.5793418 0.091522455 0.26669502 3.9387238 -12.496634 1.0105705 2.4648194 -0.33025104 0.5761479 0.8064401 -4.587018 7.5636854 2.6466203 -5.386737 14.600113 5.1146116 2.8731425 10.701928 3.979 -2.0372648 9.23434 -1.2528067 -3.6465116 2.5898106 -12.7180395 -9.449401 -6.7064056 -8.018293 1.2059438 11.286687 -6.425084 5.3726406 -5.685729 6.2504454 16.328493 2.7074552 -3.883182 -3.0147839 2.5060165 -5.3066015 1.6845534 1.7479775 -2.3110943 2.9534323 -10.035824 -6.1905646 1.2143595 -4.1876884 -5.341399 9.810867 0.32269192 -9.956499 2.8385923 3.0532029 7.817698 11.423546 1.0189534 -4.2999725 -0.4502369 7.034503 -5.50071 2.1280773 -14.212574 1.9500761 -3.5682402 -8.860052 4.6116133 -8.047339 0.079879194 0.46830726 1.2154809 4.2224674 8.736714 3.9224277 -3.1876125 3.4668295 17.733267 17.047243 -8.608943 4.811942 10.254986 2.1853309 -4.484836 -13.261659 -10.749117 -5.31692 12.128067 5.5315804 -2.4728909 6.1908364 -3.419578 7.038204 2.91269 3.9995747 3.0572362 9.467044 -5.73102 5.3297877 -8.217835 2.8957572 3.3789365 4.091632 4.652024	Tetramethylrhodamine thiocyanate is an organic chloride salt. It has a role as a fluorochrome. It contains a tetramethylrhodamine thiocyanate cation. It derives from a rhodamine 110.
86289743	-0.4098781 6.4441743 -1.4670631 -3.8136122 -0.09441388 -11.540956 -4.002751 4.2852645 0.58246464 2.2962396 2.7341084 -5.887727 -0.94320714 6.5915427 2.6713164 -1.3810472 4.2972646 0.1914385 -16.075144 7.4795494 -6.817404 -7.889789 -2.8704612 -8.333015 -4.6411877 0.37510642 -0.04951191 10.707071 -2.8638299 -6.642301 -0.7549205 -3.2906334 1.6967267 6.389764 9.050815 4.293997 -1.0980451 9.703442 -2.083941 3.427617 -5.2467985 1.939727 0.7364726 -3.6348581 -5.804785 -3.6706362 2.920479 1.2547467 0.35382947 9.241688 7.7646556 -1.5359099 6.0449486 3.2073545 4.617572 -3.855267 -2.0512178 -1.2040486 -3.9841964 -0.8286541 -1.2392333 -4.562642 0.78642285 8.915031 -3.8009202 2.3034043 0.63573945 2.194531 2.6182508 -2.7036617 -0.9008286 5.6182704 -7.680428 3.559716 -1.9346563 -2.2742054 -10.628266 8.529086 3.7805865 9.538398 -5.740864 -3.744936 0.19007972 5.1480365 0.21576801 -4.317648 3.339087 -0.20324121 10.120541 -4.232928 -2.2951062 -0.49023908 0.6807434 2.7567315 -0.96843207 0.032706313 1.5947102 -0.99726516 -3.2249494 -1.762258 1.5375957 -2.2424688 -8.067279 -4.0759673 3.4457383 2.961382 -0.82898563 -6.5102487 -0.53926057 6.3105087 -3.8627698 -2.6566987 -4.3888907 -0.58226454 8.390902 -5.7227345 2.845238 4.6459002 5.3511868 8.06252 6.0302277 0.7566902 -8.824624 -1.798536 6.7611284 -14.826752 11.655274 8.23167 -3.9327185 4.342237 8.621012 -1.7226753 -11.868013 8.243348 12.083911 2.68964 0.3772612 -3.5711722 9.553318 9.798258 -5.806946 -0.33949143 -1.2341226 5.544442 14.940438 -10.14923 -4.672562 8.833835 -10.1089 3.541015 7.5075164 0.05507484 -14.050173 2.9230244 -1.3436232 1.9647813 10.384944 5.72766 11.05265 -7.8150563 -10.996392 1.3445618 -6.1044936 -5.1235833 3.466526 -4.697069 15.371422 8.778197 -7.754192 -0.30950534 1.8997685 5.543328 4.248606 0.40456063 0.60112226 -3.2621055 9.440127 6.5980473 -7.0913615 -5.9178805 5.3613973 -1.1072108 -7.4119854 0.74125177 6.615523 -0.13061638 -6.3553634 0.30318055 1.134985 3.38995 9.542993 5.18338 0.12961635 -1.8013414 -3.1561732 1.3802657 5.070203 2.4278617 1.3828866 0.8429786 -2.4019284 -5.384112 5.010714 7.541122 1.9749358 -0.21978115 2.2454166 -0.6179335 4.4172645 5.5923777 -0.31889403 2.434522 -2.1584532 -4.655188 3.407492 2.8028264 -4.0125313 -0.27321014 2.6356013 -3.8629675 -0.6942985 -2.1874776 -5.8941383 2.6393163 -11.913413 -1.6038116 -3.260829 1.2488539 0.7936456 1.6129609 2.7279358 5.5721426 -0.24810562 -2.0277781 -1.424777 0.9911114 7.184386 0.26815575 -4.462205 -2.2671978 -1.0279174 -3.1384258 -2.1747282 0.044174142 2.9820733 -2.3875206 2.009651 -1.3804241 -5.283043 0.8473342 6.455718 3.7581887 -1.5154004 0.5296186 -1.9755801 2.43173 5.0062704 -10.132501 -0.6800139 -1.8329582 -2.6600797 -3.6607344 -4.432656 -0.5280694 -2.2381008 -0.9633672 1.646419 -1.2004833 5.2841296 -0.19178814 0.2835613 -2.560466 2.8923562 6.4455457 11.184385 2.2955754 1.3499355 -1.5218586 0.5830523 -2.0635047 -6.232902 -6.5211554 -2.4560935 4.2062783 4.8974767 -5.5593147 0.150484 -3.23814 7.8359013 -0.18422925 5.5549703 -1.3618338 12.155674 -4.22678 1.2467873 -10.341928 0.9164585 -1.5737381 3.7662039 6.0346527	Icas#14 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (7R)-7-hydroxyoctanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#14 and a (7R)-7-hydroxyoctanoic acid.
123	0.14070405 2.5724154 -3.6124015 -1.7194484 1.6976067 -4.6575003 -4.81901 1.7880442 -3.9554808 4.5215473 1.9497766 -6.5711594 0.38151014 -3.5347514 -1.6872128 -3.4242349 1.3295 -1.6405867 -6.716775 0.8179463 -1.3079783 -0.14199138 -1.5755634 -3.1855354 -0.1100138 1.4945652 -0.22737518 2.989081 -3.194717 -4.0088873 -0.8163104 -0.27980456 -0.040677845 3.6171365 1.5832343 -0.94331205 -4.562806 2.1575382 2.029372 3.3238132 -3.0962427 0.06755648 -1.8982867 -0.13862242 -5.7949367 -1.2556975 -1.8707172 0.18522406 -2.5859098 2.1178713 0.5005564 0.61835355 0.70653015 1.8693665 0.9642068 -0.31279403 -0.7899404 -1.7756968 -2.0079346 -2.7347407 1.649531 -2.0790532 1.9415268 1.2594123 -1.4354581 2.0108466 2.448312 2.2312725 -1.0981675 1.442652 2.8257093 2.1191084 -5.3123703 -0.12686932 -1.5421466 -1.7879739 -0.87377226 -0.20811772 1.3677621 5.2224584 -2.5151486 -3.1033738 -5.5641317 4.5358844 1.4689827 -0.8235744 0.35669532 2.0637982 2.8471003 -0.3428615 -1.3746994 2.2899828 -1.8972079 1.592739 -1.6867268 -0.9888157 -0.40209898 -2.7118974 0.08556104 1.9178019 2.370339 1.2252011 -2.6512384 -0.50031704 0.80114675 -0.9572251 2.5861976 -0.47186485 -0.14261493 2.2769184 -2.000381 1.6976767 -2.9651563 0.89493734 2.8636625 -1.7262717 2.9996881 0.20712106 0.2816946 2.7780797 1.3116465 -1.1111479 -1.872782 0.45679522 -0.6490625 -2.4702375 3.581847 4.480293 2.219542 1.3853476 5.1790423 -1.6419673 -0.44912308 3.3999772 0.72610784 -2.8004768 -0.7755344 1.4113678 5.455299 0.68918514 -0.95796865 -2.2176428 1.4315761 1.676409 4.510505 -3.231343 -2.6039896 5.053947 -5.211582 0.17734668 1.9137822 0.8055547 -0.24571323 -0.4709698 -0.19525659 0.47905782 3.525399 3.6461062 4.4774213 -1.2961776 -4.514448 -0.74518985 -0.58183444 -2.4991467 2.9184456 -2.058187 4.9896374 2.320993 -1.5728083 -0.4535067 -2.0600274 1.8357142 1.2149222 0.66491216 0.9429443 -2.1910467 3.9370077 2.4416983 -3.6791506 -5.869883 1.8882773 -0.9087351 -2.529323 -1.6979079 3.161793 1.7078958 -1.6335748 -1.5285665 3.0900123 3.074563 6.273199 3.9430852 0.32287425 -0.3104339 -4.7921414 2.0474494 2.1883729 2.0339837 2.4523053 -0.42975572 -3.6366937 -3.6273923 0.1781719 2.3133607 -0.2689533 -1.8504596 1.4451128 2.445641 2.0192242 1.9840472 -1.1204736 2.002277 1.2637581 -2.5487912 2.2373931 0.9732151 -1.9191986 -0.9435169 2.5528991 0.47723168 0.2553387 -1.0126733 -1.8899839 1.9824965 -5.914773 2.0907872 -1.9539094 -3.3005927 -4.714269 2.4285278 -1.5735924 -0.091814965 -4.204035 -0.75974834 0.2563968 4.235274 4.130748 -1.4179301 1.250382 -1.1460668 1.5257024 0.8645319 -0.34709075 0.7368113 -1.069167 -2.1776023 2.2297049 0.22620621 1.1923699 3.0151687 3.6754098 -1.5162171 -2.7623835 3.1618867 0.88877004 4.184419 1.9492955 -4.117643 -0.30787188 -2.318641 1.57864 -3.5663016 -0.44628063 -1.351303 2.5318289 0.3854445 0.30311555 3.2822185 2.4368448 -0.5838515 -5.0287285 0.63101965 2.684808 1.0985388 -0.47275627 1.3469079 -0.30945498 0.06837416 0.5907394 -0.18596154 -0.9406235 -3.1504564 -0.018724412 -2.899803 2.6041906 -1.3728185 1.3768035 -0.3728108 0.14042023 -1.8964258 3.360836 -1.7995342 0.7941619 0.19868062 1.0896935 -3.1604652 2.4399152 1.7443358 1.7861938 3.5348604	4-guanidinobutanamide is a butanamide having a guanidino group at the 4-position. It is a member of guanidines and a member of butanamides. It is a conjugate base of a 4-guanidiniumylbutanamide(1+).
139600849	3.5517998 14.044082 6.454991 -18.108385 7.46072 -20.898932 -8.827514 14.03881 -9.859922 8.639052 12.745219 -21.967377 -1.9317522 -2.490886 -0.83860207 -10.673065 -3.1174116 8.689132 -31.400043 3.8659108 -18.205496 -14.870463 -4.1861353 -34.240707 -9.003887 19.398489 2.249174 20.717325 -13.269664 -16.000214 2.9610682 -12.120166 -0.6442147 16.060816 20.18013 14.809195 -12.697262 36.29959 -6.6473193 16.40151 -12.341413 -19.7772 -0.5045546 -4.925901 -23.766848 -2.7582192 -4.1095996 9.317783 -2.3364356 24.859573 20.479567 8.099105 17.103033 11.943175 15.575526 -15.9974165 3.0998538 -0.46765184 -1.6566727 -7.1058564 -3.8862753 -27.514244 4.7700963 30.394577 12.595985 1.9109975 -1.6388088 -3.0528326 4.091984 -5.502765 -1.827611 -0.87693834 -13.57904 16.554836 -6.1002874 -1.5051222 -8.73365 18.450592 1.7684947 6.902229 -18.820879 -8.62971 1.5072886 15.527447 6.1213384 -3.5323298 14.174933 7.655281 32.972897 -13.77572 5.2395167 10.83368 11.560056 -2.0224261 3.219318 -3.6928978 4.7008047 0.8202427 7.8111115 17.447943 15.066852 11.275706 -16.900011 -3.592958 -12.861287 12.527743 3.8748405 4.4822264 8.937633 21.949146 -13.605514 12.20892 -17.9504 -5.1907635 12.532209 -8.885888 -3.825502 11.093169 17.620344 25.977922 28.857506 11.731305 -25.164238 -2.752102 13.877086 -41.688484 21.863888 28.663813 -1.0043572 15.365076 27.538921 -12.80168 -14.493568 16.66269 24.812626 -3.1463604 9.93077 2.6136432 34.9051 2.438503 -20.139679 3.2440193 3.635031 14.158377 37.55004 -38.098934 -14.049793 30.27488 -24.965664 5.542848 16.580265 -1.4892399 -20.804058 9.17532 -13.997979 11.962382 21.039068 26.892435 40.315624 -5.714796 -28.445503 3.93376 -17.837692 -18.438957 22.242182 3.2167468 28.71061 22.523712 -13.500736 16.17575 11.8776655 23.629175 2.0065322 -1.836839 -6.0562277 -3.9254844 38.08798 17.045305 -34.19838 -33.952763 1.5294913 4.3770576 -16.989151 3.917564 18.967121 10.053895 -4.457123 -1.1860898 13.200176 20.424206 11.277959 28.334166 -7.66912 -0.86854887 -2.6214442 5.2348785 1.5909657 17.333893 12.807647 3.2060966 -15.207021 -6.0762405 10.598443 14.044039 6.990182 -19.26439 -0.5230666 0.81231666 1.2022424 5.2552075 -7.552468 -2.416943 9.059785 -21.234922 -1.5786467 3.9360232 -19.818975 -1.6966012 20.875372 -13.339174 -7.5911226 8.374092 -12.553064 12.071609 -44.145752 1.0765102 -12.81601 0.8876702 -13.854851 18.795918 -0.9582858 8.023539 -11.139288 -9.585023 0.44045106 -0.15595168 28.063137 2.5022666 -14.665631 1.2401528 -2.4146194 -10.615111 7.554116 -7.4147577 13.638253 8.1326685 6.8937464 -10.915961 -11.212163 17.457767 14.306502 1.9099637 -2.2042823 7.7349024 3.9077432 -3.973548 14.402617 -24.97783 -18.570705 -9.715928 0.68519074 -15.874732 -2.6935592 -9.470563 12.119826 -4.232235 2.9850755 -12.247787 21.317032 -6.9668155 -10.9701605 -8.960182 2.0418978 6.966655 13.650228 29.143465 -9.693218 -11.368507 19.004967 -6.1977625 -11.982733 -8.1451 -7.871675 -2.6071517 27.314735 4.7239776 2.715368 -2.0265722 21.403433 13.458989 20.55934 4.333673 23.65408 -2.8574038 10.961914 -23.872478 10.881032 -2.3304508 13.289173 15.204594	1-O-[4-O-(4-phenylbutyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(4-phenylbutyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
72715847	9.11516 21.519135 7.3310905 -12.29294 6.9316397 -27.706116 -4.6692195 19.834044 2.8592439 14.771231 18.262009 -18.142145 -2.7209299 4.377746 3.6545846 -13.757084 2.9860668 1.6577702 -34.58293 11.7971325 -25.877548 -21.408125 -19.095 -23.86648 -17.878159 12.415609 5.7324314 21.05363 -11.167049 -18.324665 -1.746623 -6.744267 1.720907 18.973309 21.73209 11.224865 1.0741878 26.957441 -2.286329 11.133712 -16.278933 -5.406821 -3.6265452 -8.280187 -23.181744 1.602755 6.3029537 1.4922395 -5.293181 11.260099 26.687824 1.1861367 17.078123 13.651789 21.78972 -9.197836 5.2714486 -2.8717878 -9.020296 -13.1443405 5.6304135 -18.023857 10.071563 18.448177 0.32252607 -0.58027697 8.324347 0.5155384 7.017844 0.5692346 1.1894363 7.702985 -21.984749 10.236528 -4.9348454 2.0883403 -18.769356 9.057385 6.3971696 7.180081 -13.198906 -13.952194 -1.6238248 9.884562 4.5180006 -3.8879676 14.548967 12.224689 20.890936 -9.955185 -3.6224382 3.6179976 8.031311 2.7896638 -7.978673 0.5576495 15.318662 -2.4550104 7.225795 7.3204074 13.290129 10.914929 -13.698504 -3.6794772 -8.251938 -1.0715302 0.57072794 -1.173635 9.890896 26.22509 -21.219631 -1.837668 -16.60048 -2.212932 16.842762 -0.72004086 -2.3928704 1.3930438 17.024532 17.675877 25.885548 -1.2968134 -29.748686 -1.6865114 12.308303 -29.630663 31.741379 22.24695 -1.8115804 22.282475 19.581917 -4.3007183 -19.24471 19.853695 27.382204 -0.11292983 10.253062 0.7326225 34.825 12.868835 -4.745285 -6.1319127 4.108857 20.62306 33.319885 -30.505974 -6.073084 31.662224 -25.211168 3.876412 16.862057 1.5112531 -26.523216 2.1750526 -8.134931 7.055444 22.490479 25.863815 29.537287 -9.836008 -19.633047 4.401297 -22.660782 -15.791129 13.179054 -13.060087 30.15857 16.00943 -20.892555 3.6691797 8.4495125 16.725458 10.638298 -7.0024905 0.40442616 -7.742182 30.725903 13.202626 -5.552744 -15.099017 3.952877 -0.22154492 -10.463537 -1.9660287 15.207896 2.8240077 -5.3157954 -1.4774774 7.545543 6.173215 17.32861 21.057451 -0.33731633 -2.844569 -10.089886 5.606575 3.2490602 0.998101 -0.43777895 -2.0585177 -14.821939 -11.652458 13.44308 20.435751 3.9790606 -1.4350406 3.835351 -2.0157678 14.296778 14.506666 0.7166602 2.1241717 2.2346773 -1.3595458 -0.6555556 9.022261 -9.96741 5.410325 18.029457 -2.178377 -3.8708804 -4.750125 -11.51861 10.221332 -27.612486 -10.1338005 -5.851486 1.1107892 -3.9804454 2.7047532 -2.2207985 14.559128 -9.7314205 -9.576032 3.636121 1.5643206 25.525778 -4.9034977 -3.78329 -3.399204 8.400566 -2.0126972 -0.10271516 -9.608694 16.738974 0.28634727 3.9504874 -6.7434654 -6.14112 2.5393038 18.598255 7.782103 4.768104 2.1352959 -3.157007 6.778441 9.530367 -23.681643 -8.166761 -6.592412 0.7564399 -12.509645 -1.1300639 -5.9257474 9.898389 -3.1576374 5.383336 -0.27574337 14.814737 -8.991754 -3.4926388 5.229107 16.257675 2.2440069 23.848932 10.825082 -2.2411554 -16.670998 2.8581843 0.5421464 -1.2488711 -7.8638062 -10.552741 -2.045366 19.135159 -6.922386 0.48303235 -7.6317034 11.214303 -3.0649066 23.043669 2.4844835 18.163364 -7.3184333 5.1380877 -22.563702 -0.29078054 8.873541 10.170126 11.299378	(3S)-hydroxyhexadecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of (3S)-hydroxyhexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (3S)-hydroxyhexadecanedioyl-CoA.
53354910	-5.767105 2.2827137 -1.0289218 -0.44726807 -0.103766024 -7.755061 -5.5364 -2.0529013 -0.831729 1.8647039 8.332504 -8.397195 0.4800455 13.905534 7.788955 1.0569705 4.337334 0.15628593 -12.461798 7.3231983 -1.9378397 -3.8097084 1.6813768 -5.3609557 -1.4093982 1.308032 -1.9163706 10.473198 -0.50077575 -1.4831368 4.2898254 -2.4110222 4.4823704 5.827703 1.3898295 2.9884315 0.07872241 2.7829018 -0.42577332 -3.6298065 -2.0362387 4.8894944 -1.214052 -7.469603 4.407092 -9.618315 6.793891 -6.305804 3.7712624 6.286402 6.20817 -3.6471157 4.9805393 2.5326939 1.2532514 2.7864697 -5.8395534 -2.0315259 -4.2051363 -1.983511 -4.219556 -1.5040891 -4.7033486 6.0684786 0.6676632 -5.1571608 2.390816 1.7842501 1.0235577 2.4986122 1.1565051 -0.11177517 -0.947265 2.479842 -1.0195986 -3.181336 -9.401982 11.581982 7.7833533 6.969557 -0.0142264515 -3.8654456 0.10274106 -0.26247093 2.4409885 -2.891951 -2.7393446 -6.068694 11.997657 -3.1653876 -3.1025631 -4.735669 0.95748943 -0.0075280964 2.7463315 2.6442518 2.8541636 1.8622019 -0.6441402 -1.6616234 0.8131118 -8.848533 -6.987033 -2.1172235 4.551732 4.2862105 -0.22891086 -8.915732 3.049962 1.8542503 -4.465005 -2.0235043 -4.5462627 -2.1665173 8.597483 -4.1522074 1.8565154 -0.09267431 2.0160704 3.817654 4.9062266 1.1661719 -3.164794 -0.12431261 8.700988 -11.100622 7.719621 4.5059767 -6.185956 3.5677168 2.0546327 1.3282443 -9.334179 2.0821297 10.447188 6.4580755 -0.7650077 -1.6904149 3.8415356 8.192442 -4.7687583 -1.4281373 -2.6136434 2.5697563 9.021052 -7.857805 -1.7878083 0.27860725 -6.916834 3.0912168 6.6626596 -2.2296643 -14.068838 3.946294 -2.2925103 3.9349563 7.5581975 -0.69845986 2.1899605 -9.155324 -6.407466 0.3072109 -2.0000331 -2.1885982 8.846665 -2.4083414 10.158522 7.2350106 -4.769739 -4.494423 1.7898047 3.0605361 5.50065 -1.3840667 2.585571 -2.9934363 3.1250024 4.614006 -4.939197 2.0518079 2.7380278 -0.2785322 -7.5160713 -4.183536 4.4007707 -3.7105136 -5.558318 2.334008 1.0694878 2.0110774 1.1676759 -3.0331156 2.192235 0.28247586 -4.0847554 -0.7789486 3.3919544 -4.512818 0.5973562 0.44527888 4.6415477 -4.954492 3.5440464 4.725512 1.1962003 -0.26755387 -3.5601213 -0.7463487 4.036126 3.3328912 -2.2808547 4.000544 0.4299242 -3.932173 3.5008488 2.1629434 0.07837217 5.5511026 -0.2198475 -2.7988024 5.6209607 -9.123703 -5.3811965 -0.051652044 -6.0220633 -3.908217 5.4520483 -1.4727739 0.46622327 -3.3954945 4.8670564 9.545113 1.319346 -3.1950765 -2.5468159 0.71688527 -2.7382889 1.0787567 -1.8303223 -2.9005 -0.3668916 -4.7914634 -3.7574494 -0.10500933 1.1670778 -1.4051422 3.0180836 -1.2674562 -2.4603076 -0.39165628 0.5867067 6.446073 4.902489 2.1445527 -3.1470115 -0.11433002 1.5927217 -6.5076237 -0.19816472 -3.4940937 -3.3748736 -5.0520754 -4.94139 3.2569556 -7.035926 0.2558658 -2.7005715 1.2431991 -0.13046944 5.0276074 2.0800083 -6.1572466 1.2552392 7.390402 9.490267 -4.080519 4.509097 5.465284 3.6425803 -0.23824897 -11.60165 -6.0134735 -7.702829 8.127615 7.1951427 -5.007493 3.6566234 -1.3326383 7.6982527 -0.13716236 -0.55928475 0.64177465 9.222465 -2.960328 2.7918775 -4.8271832 0.087632656 -3.9750512 1.6589023 7.3425446	Pterolinus C is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by methoxy groups at positions 5 and 6, a methyl group at position 3 and a 3-hydroxy-4-methoxyphenyl group at position 2. It is isolated from Pterocarpus santalinus. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of phenols and an aromatic ether.
70144	-0.5953876 3.2797556 -1.0675129 -1.6267481 -0.6569814 -4.324661 -2.859288 1.7246718 -2.1550279 1.67257 4.706956 -3.1369562 1.8630209 3.7771027 1.8839616 -1.6043661 1.622885 -0.012009218 -5.2098136 1.8904794 -1.8044896 -1.9592233 -0.5954381 -3.4333792 -1.2594771 -1.9583516 0.47885385 5.3314805 -1.4268892 -2.5730255 -0.08119389 -1.2434326 1.2551899 1.5603291 1.6333413 3.254601 1.6211221 1.6994339 0.87526655 0.5051287 -0.7898003 2.3739905 0.8668561 -3.0166388 -0.5719136 -0.817919 4.0508466 -1.6221576 -0.09854063 1.3229594 4.494502 -0.15015873 1.570214 1.6109182 0.1124807 -0.64878213 -2.4574914 -2.5917883 -1.7970492 0.1397116 -0.8576689 0.8079929 -0.7598908 1.3007181 -1.8972356 2.6576767 0.70348454 -0.88215375 0.87394285 -0.4653382 1.2282999 1.8016887 -1.6900941 1.2718439 -1.586696 -0.8625717 -4.664394 3.1585171 3.4283314 3.8587663 -0.080689445 -2.5565443 0.34419835 -0.0022293404 -0.33591413 -1.6419189 -0.31662318 -1.290504 3.5625703 -1.4285934 -1.5577075 -2.3771203 0.44103315 1.3788092 -0.1717616 -0.5278928 2.2669234 -0.77474725 -2.622319 -0.94033015 0.07667464 -2.3026817 -2.879051 -1.5569922 0.05894278 0.9899527 -0.67193633 -3.9390712 1.6620594 1.223449 -1.8069261 -2.4655998 -3.3063486 -1.5424374 2.5871024 -1.3348792 2.1165392 2.3125381 0.6507265 2.8005476 0.51995236 -0.34423143 -0.639415 -1.4358346 3.5906723 -5.064725 3.5076034 3.5726762 -0.1822682 0.8675794 2.367767 0.5895021 -4.6351047 1.0308961 2.5270293 2.187255 -1.1652371 -2.4698212 2.4551747 3.4152844 -0.8049948 -0.03563983 -1.1530232 2.0336032 5.0692725 -5.0389442 -0.59736 1.3686949 -2.7032502 0.2229316 3.5769246 -1.828883 -6.305674 0.4866874 0.60898066 0.15636753 1.4849085 -0.12742476 2.3668315 -3.5492914 -2.6741614 1.1662233 -0.85589975 -2.2881129 3.0999727 -0.96551174 4.3420343 3.7074568 -3.2811437 -1.3950505 0.7658787 2.184978 2.6530278 0.65386057 0.42725265 -1.9756238 2.889489 0.6646544 -2.8030186 -0.85550123 3.1085966 -0.39644712 -4.1790304 -0.83884335 0.6122244 -0.43747634 -4.396981 0.7725571 -1.2526102 -0.61659074 4.004583 0.056286827 1.5177733 -0.4647685 -1.1636971 -0.71844023 3.1853704 0.20379221 -0.08432166 0.53122 -0.89427507 -3.9371393 0.8257618 1.9210995 0.75993335 1.0122557 0.47688112 0.1622023 4.0690236 1.8836992 -1.186054 2.4049673 1.5647141 -0.84653205 2.1335554 0.6540132 -0.7940134 0.45751226 0.84273636 -1.1017224 0.7536845 -1.8593682 -5.046283 -0.61114526 -2.649547 1.264746 2.741518 -0.18611056 0.034615383 -0.5778276 1.4640648 4.9123497 0.57529587 -1.8188937 -0.9328418 0.2956223 -1.2174807 -1.0080782 -1.1551294 -0.7001775 -0.117034204 -0.7722639 -0.07709214 -0.4432739 -0.48643768 -0.9800197 0.9388597 1.3527108 -2.5699737 1.6659309 0.44254014 2.7744887 1.7920427 -0.44457406 -2.231281 -0.6738086 1.6804632 -1.8911132 0.5249655 -2.1956372 -0.24901089 -2.5375376 -2.5449932 -0.3950689 -4.3765635 0.7571213 -0.6177522 0.9379791 1.2795333 1.4857793 0.5612503 -1.8888711 0.7501978 4.4999084 3.7964478 -2.1154544 1.6719278 2.59623 1.0355533 0.16991326 -5.6985455 -3.0985963 -3.1435585 3.4030857 1.7167447 -1.8711896 2.7832117 -0.9197365 2.7818432 1.070145 1.7114067 1.1686823 3.7382975 -1.0586978 0.8772547 -2.5621045 -0.011962645 0.1920687 0.88792235 2.1317656	4-acetoxy benzaldehyde is an acetate ester that is phenyl acetate substituted by a formyl group at position 4. It is a member of benzaldehydes and a member of phenyl acetates.
91851041	-6.871292 28.286095 16.484278 -0.31612283 3.7664428 -72.97302 7.4638042 -1.6366231 45.272568 14.0068 -3.6739292 -19.152308 -35.74386 27.766014 19.369669 -10.527412 19.015099 -29.53132 -88.41454 41.533924 -20.19032 -51.95185 -39.61961 -18.112183 -35.35173 9.579853 7.3955917 21.116526 6.205176 -20.041887 7.3940625 -4.8763046 11.76334 31.37653 63.409008 -1.8000567 -17.733446 36.587543 7.994375 -0.7950238 -42.45021 12.706157 -7.803369 4.949387 -10.2760935 1.5436043 -3.4414024 24.662186 -3.4171844 75.66429 24.948631 -10.992465 35.196026 3.0583663 54.702744 1.6272879 -14.600272 33.15206 -13.834945 -6.976248 14.252967 -27.353458 1.0964428 20.434233 -20.193739 -2.6739717 13.409005 15.229254 -4.1081014 -29.491077 2.4983644 17.125683 -31.711754 17.93857 2.665563 -22.87796 -58.937954 42.92636 -6.1457133 8.178853 -29.787378 -26.04163 -17.674 8.96499 18.0887 -5.657433 34.208107 10.249511 26.845598 -14.198847 -3.1256168 -3.1505167 -1.6093296 8.7828 -4.438127 -20.110909 30.77367 11.793748 0.64061105 -13.022511 33.456017 -1.97306 -49.215523 -1.1685472 34.077507 16.899416 -0.47302026 6.717329 7.1852593 14.920462 -24.591679 23.56268 17.550266 -8.916035 53.36103 -33.964363 -17.405376 16.367928 38.4981 28.067657 35.846897 11.84797 -44.22716 -13.137819 20.906132 -72.0517 55.640182 27.74724 -45.27988 28.30275 -1.3831486 12.9836 -40.208775 56.06656 78.29196 18.199074 21.451263 -11.774556 51.1248 48.647446 -31.026598 1.2248604 15.1700735 13.741986 80.41011 -24.292616 -29.16555 57.19494 -45.389534 9.658967 35.384953 15.016977 -33.455082 12.311934 -2.1827073 24.88704 65.621216 36.22559 69.5292 -15.274362 -64.288795 4.4376683 -29.61084 -1.5930961 21.691711 -8.881547 103.214005 25.672115 -35.61522 -0.61900854 28.78379 39.33848 29.405247 -11.324645 -10.995099 4.8237166 44.19484 41.681263 -9.821982 -4.2117944 -40.094753 9.092844 -35.818424 -0.5239279 4.9899216 -14.237012 14.286647 -31.774656 11.057954 -5.502099 23.059269 19.402939 7.587576 25.273737 2.9562364 28.434362 4.8380437 3.3684008 6.9119525 8.016936 4.583723 -4.622425 20.136772 47.549023 20.918413 -4.2995343 -11.694681 1.7613274 -2.5002007 30.535181 8.172618 -9.297603 -30.016832 -15.384948 -20.210619 29.784061 -7.4572244 1.8248726 18.20391 -24.928265 -9.477904 -7.1110315 0.24674444 33.96061 -13.537415 -36.670986 -35.933228 8.774587 19.400248 14.97952 2.0653005 9.079729 12.641379 7.2084093 -9.820478 4.1768622 42.919067 -2.229415 -49.534348 -22.154755 -13.889022 -8.320711 -2.8236558 -6.5227723 31.937225 9.881054 4.6260667 -27.000107 -8.062514 -7.3720727 11.008963 11.890776 -23.993126 20.0954 26.460367 32.717724 -1.3340901 -54.768654 -25.825243 13.845997 -27.86186 -22.48258 10.911709 -2.9954114 7.933977 -16.729177 26.859852 17.552061 33.204292 -5.751687 3.3178077 4.107394 2.9211526 1.4863011 56.372753 53.61555 -3.8633153 -25.48385 26.332174 22.72682 5.6478243 -13.611329 5.5949435 -0.68788695 35.81032 -32.015263 -22.017843 -16.947807 43.741333 12.968437 13.879266 -19.585375 63.063015 -3.7833178 17.834873 -50.307034 -8.243455 -14.6421385 29.342115 13.866706	Alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.
243759	-4.718024 2.3601992 -1.2950449 -1.5467961 -0.039166223 -8.098787 -7.86464 0.42160726 -0.8577706 0.86299556 10.12101 -10.488587 -0.25276858 16.294527 7.929701 -1.1855658 4.907745 0.12115924 -13.415661 7.775134 -2.968901 -3.8925216 1.4885081 -5.730796 0.19882558 -1.3466797 -3.4581804 9.092794 -2.8099246 -2.3780124 1.8639677 -1.707036 5.361307 4.8302236 1.0606489 5.2461977 0.26373696 1.875281 2.418582 -2.5618043 -0.13199413 4.1186533 -2.7146776 -7.983652 4.0651865 -6.0387497 9.231822 -6.8131676 3.322797 6.5951953 7.2167006 -2.5097275 3.3558967 4.923418 -0.78327596 1.9632313 -5.3367014 -5.3930697 -5.5598874 -2.0512207 -4.350089 -2.7109342 -4.1811733 3.6157362 0.4676575 -2.7803261 1.0697948 1.457957 -0.051489085 5.1307635 2.9852622 -1.1660864 -0.65966964 2.3939934 -2.7090828 -3.2538233 -9.363733 12.946746 8.032209 8.8732605 -0.67631227 -5.59514 0.29577374 -0.053605564 1.7181962 -1.138624 -2.1575437 -4.2413964 12.186399 -3.9815571 -3.19702 -7.0601254 1.4072843 -0.6056829 3.6728926 1.5192645 2.2172334 0.54725784 -2.4205956 -0.32480198 -1.3347781 -8.508362 -6.976439 -3.3848524 4.052047 4.005424 0.7149082 -8.279971 3.2303767 1.2840672 -5.047488 -2.4268146 -5.214877 -1.0428154 8.504934 -3.4100592 1.9777371 -1.0050093 2.7871053 5.29783 5.054287 0.58103514 -3.7292347 -1.9352306 8.880191 -8.668711 6.27406 5.5862837 -6.5336957 2.2863839 3.8288727 2.183194 -8.928948 2.6894193 10.670033 5.5886683 -1.5682847 -2.5650792 2.79916 8.262683 -4.0903754 -2.8090477 -3.440006 4.9778867 11.703965 -7.0476456 -0.94645983 0.62122166 -6.063544 0.96971333 9.187379 -3.398775 -14.837865 3.6239984 -4.87754 3.61155 5.8318152 0.38187492 1.9765071 -9.287116 -4.9990582 0.5290864 -2.4794555 -3.2548165 12.861061 -4.1151724 11.142345 7.795643 -3.8633556 -3.605028 2.966504 3.1761544 5.9661 -2.133868 3.0546074 -2.1707382 5.649532 2.009895 -5.282143 1.6526048 5.525615 -0.93613875 -7.733012 -3.7850983 4.3573647 -2.811297 -7.771551 4.3658104 0.38401702 1.7083801 4.0139594 -2.790716 1.0284283 -0.6772461 -6.066687 -1.4485259 2.8475852 -3.295844 -1.2714387 -1.8488504 2.1846635 -7.4095573 1.8847122 3.2906258 0.28676853 -0.01805938 -2.1618218 -1.3670235 4.9253783 3.120607 -3.729515 5.9774623 0.76590496 0.010076955 4.3736 2.8443947 -0.96179175 7.0916524 -1.1368357 -3.2233086 3.3728817 -10.200448 -6.3454785 -2.6887157 -7.121136 -1.586085 9.882248 -3.4572103 1.8808626 -5.1753864 4.115918 11.661304 1.5076122 -3.9049697 -3.034353 0.00015552156 -2.3133905 0.9879297 -1.0638738 -1.9846876 0.1958662 -5.985318 -4.6968393 -1.4580355 1.6547723 -2.197638 5.576228 -0.8804827 -3.7412333 1.198047 -1.1435084 5.5664024 6.917612 -0.6761132 -4.129808 -1.0619514 2.4021974 -5.6488867 1.3944529 -7.71566 -1.6202743 -5.322366 -5.7819614 5.949492 -7.2736206 -0.55567396 -3.4784966 0.8490325 0.17916578 6.0304775 4.397341 -4.7046566 0.57790124 10.406495 11.512814 -2.4771678 5.861078 5.6650205 3.6006494 -1.4274282 -10.708582 -7.7505875 -8.462887 9.027409 6.442547 -4.003304 5.5108852 0.3119125 7.296831 0.5869572 0.972136 1.2089958 8.897218 -4.0043793 3.3155975 -3.5819037 -0.31506455 -1.7637345 1.7044218 6.9045053	2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6 and 7 and a hydroxy group at position 4'. It is a trimethoxyflavone and a monohydroxyflavone. It derives from a flavone.
114880	0.090488434 7.9777126 5.026479 -3.6790583 2.8811443 -17.592491 -0.124475464 2.1887505 6.9417906 4.7201567 1.75054 -9.039181 -7.855336 5.0481095 3.273283 -4.341276 3.18143 -3.5747054 -24.481977 8.430035 -7.2135954 -13.259379 -8.113488 -11.331467 -9.231518 6.267684 1.2139647 8.766227 -1.8251605 -6.7563972 2.4441664 -3.4070024 2.090141 9.912722 18.054077 2.6954536 -7.041046 16.272709 0.09496489 3.3460135 -11.066022 -3.1959453 -1.8213209 0.1758567 -7.1508403 0.05028738 -2.0840828 7.073102 -0.19041125 20.880274 8.943862 -0.5818958 10.655501 2.616959 13.865548 -3.6724102 -2.1567714 5.989209 -2.097314 -3.2672908 1.1920203 -12.2582245 0.7511361 11.279133 0.13092455 -0.61807835 1.4719973 1.8076906 0.022530362 -7.6705375 -0.019613639 2.1344635 -8.536934 7.411351 -0.25957012 -4.571105 -12.586793 13.297955 -1.6136527 1.7875364 -9.894893 -6.5718846 -3.2602627 5.450761 4.8794184 -1.0855237 9.806259 3.540505 12.880488 -6.684282 1.1561812 3.1247025 2.6404657 0.16846675 -0.0047073513 -5.6062694 7.236696 2.7135155 3.6095076 2.0577495 10.412372 2.6490438 -13.086792 -0.10422092 2.742231 7.6023097 1.7352961 2.9588032 3.5201883 8.4363985 -8.153591 8.951974 0.2649743 -3.2409196 13.188755 -8.274872 -4.5954056 5.6369767 11.75782 11.41073 14.626705 5.1985803 -14.445734 -3.1242054 5.924612 -24.179537 15.652815 11.063854 -9.290349 9.654605 5.929075 -1.8176984 -10.630949 14.60461 20.927906 3.3578577 8.07804 -0.5945327 18.212471 10.3540535 -11.603733 1.7964504 3.4644368 5.1042404 23.907177 -13.102087 -9.956986 18.955269 -14.654012 3.5998955 10.198903 3.3916378 -10.159369 4.3826976 -4.387799 8.207116 17.702473 13.7734 23.284168 -3.6225605 -19.041859 1.948293 -9.792497 -4.5249887 9.752756 -0.6828751 26.180635 10.752919 -9.701831 4.402242 9.26021 14.017557 5.46441 -2.6959894 -3.9113488 0.6963574 16.977068 11.73907 -9.24399 -8.514129 -8.880017 3.0291886 -10.389305 0.3059232 5.194427 -0.7835157 2.6461403 -6.89689 5.1766944 3.6713262 6.2028136 11.325822 -0.66162854 5.8141046 0.06583014 7.1563263 1.0021436 4.744145 4.8052745 2.8406491 -2.5474856 -1.3587714 6.429192 12.755448 5.396092 -5.80559 -3.1075897 0.58172053 -1.3087887 7.4305835 -1.2915703 -3.113206 -3.7978475 -9.354891 -4.569814 6.259826 -5.649778 0.07874781 8.291581 -7.934856 -4.238616 1.0718935 -2.4958408 9.884804 -12.826976 -7.2491093 -10.836531 1.237269 1.1314627 6.944785 0.22786365 2.8948822 0.050812103 -0.6001058 -2.3078265 1.121086 16.036566 0.32975844 -13.484032 -3.804504 -3.570965 -4.2322307 1.6406171 -2.7561655 9.308786 4.6174784 2.821559 -7.472032 -3.696655 2.4407263 5.126881 1.7771373 -5.657772 5.589448 7.3152127 5.559187 2.5989993 -16.690681 -10.072777 0.27674806 -5.660242 -7.7463408 1.9560132 -3.3465571 5.6474533 -4.304695 6.362072 -0.68811667 11.016412 -2.5933583 -2.5368414 -1.5933176 1.1457349 1.32547 12.833478 18.367779 -3.072247 -8.32782 10.189614 2.6277037 -1.1204525 -4.405868 -0.93401307 -2.2058933 13.002407 -4.812945 -3.8793526 -4.2597585 13.219484 6.4212537 6.758816 -2.240995 17.371834 -0.7176227 6.684712 -15.130215 1.4688544 -3.5512533 8.676344 6.1285777	Dodecyl beta-D-maltoside is a glycoside resulting from attachment of a dodecyl group to the reducing-end anomeric centre of a beta-maltose molecule. It has a role as a detergent. It is a glycoside and a disaccharide derivative. It derives from a hydride of a beta-maltose.
98223	-1.1075166 2.4255738 -2.1391225 -2.9264197 -0.31208047 -5.2624545 0.33041245 3.2066176 -2.2495315 0.876938 1.9694264 -7.5307903 0.31111968 -0.9062404 -2.377547 -2.0840006 -1.9809109 -0.59257746 -7.38275 3.7163 -4.671013 -4.2248297 -3.0351667 -4.594869 -1.8728812 2.7857165 -0.22535436 0.6080725 -2.5246134 -4.424524 0.07875317 -1.3773707 2.5887046 4.189446 2.8286917 2.6266704 -2.1368785 3.5185368 1.4891496 5.235064 -2.1435928 -0.4226247 -1.9654155 -0.0047354177 -6.0580587 1.7154623 -1.0076799 1.5220765 -3.0894601 2.8160157 2.5141146 1.1648879 -0.7993156 2.2605271 2.6374056 0.07931426 0.8448496 0.30112606 -0.20765132 -2.760756 -1.7848921 -4.2528653 4.917608 5.7036176 -4.0367026 3.7034283 2.040952 2.2277806 -1.1328562 1.9765196 1.8508908 3.6399627 -4.279617 -0.5619334 -2.825642 -0.2588798 -1.420868 0.5092178 -0.2702999 4.172063 -4.633451 -2.037821 -0.5540451 3.6969106 2.2238262 -3.0549805 0.24331787 3.3909779 2.8988 0.610183 -1.2231213 0.08388767 -0.7072203 2.4505465 -1.0943773 1.4976792 0.77961785 -1.8753378 -2.528005 1.0484157 3.3195028 2.1695156 -2.288173 -2.2304783 -1.5062462 -2.060617 -0.2299537 1.836139 -1.1426328 1.1552219 -1.0802107 -1.9005494 -3.6584845 -0.12478686 -0.071543545 -1.1032721 2.8375986 2.152497 2.7082868 3.9850364 0.67455107 0.31944174 -5.2062545 -0.63538295 0.1283343 -1.7446345 5.268525 5.2702537 -1.3154688 -1.374016 5.757446 0.9306859 -2.4113224 2.4186702 4.5767984 -0.98571426 -1.1304373 0.697275 8.3613 -1.6260147 -0.95229083 0.8255394 2.055873 3.7686634 6.7466736 -6.0609183 -3.1490989 4.276648 -3.424644 1.7201105 1.6267011 -0.8796633 -4.4929686 1.4130992 0.043837115 2.3841155 5.651071 3.7429512 3.0400414 -0.59815747 -3.4021533 0.56819296 -1.3039887 -3.318206 0.59958315 -4.9271646 7.175258 2.6901696 -0.7671026 0.065879606 -1.4170647 2.0621445 1.9140351 -0.5133357 -0.33236665 -1.2206247 9.3144245 2.9605913 -4.8559456 -7.154 3.31319 -2.4662154 -4.423853 -0.5513194 5.790917 3.4581404 -2.205144 -1.888238 3.7765071 2.138042 5.595098 4.996562 1.7587609 -4.1592503 -2.1342864 1.9229118 0.72096837 1.7373476 1.4689864 -2.7490401 -4.714188 -0.9499444 1.5027894 0.9878571 0.38206774 -1.3677816 2.5769267 -0.11951986 3.4746532 2.1104786 1.1888753 1.6817514 0.044189773 0.30466923 2.723005 1.6159579 -3.700633 0.43066937 4.6665406 -0.28969133 -1.957413 2.011468 -3.1802907 3.0595822 -8.215646 0.28984988 -4.814487 0.45507872 -4.673844 3.8748515 -0.6347704 4.16447 -3.9784725 -2.6722934 1.705797 1.4295748 3.052865 -0.5562738 -0.6444389 -1.4305596 0.62351525 -0.26069725 0.2548538 0.026970774 0.3458249 -2.9529471 -1.3747542 -1.9344091 -2.9107366 1.0948085 4.139201 2.2995403 -1.3198487 3.3492522 -1.9070308 1.1830678 4.1665874 -5.3876815 0.996013 0.7492237 -0.4841088 -4.122538 -0.14463322 -0.77079767 2.6180654 0.36204877 5.1592665 1.1331313 3.764833 -2.4189723 -2.8449788 0.9612553 2.4596426 2.4096305 4.366329 0.12617531 -0.8182599 -0.56203413 -1.0742153 -2.282395 -3.617162 -2.016708 -0.14000732 0.47447073 4.9852753 -2.0850003 0.85494184 1.0623283 2.6460824 -0.6170894 7.225439 -2.4632974 2.6498768 -3.0115983 -1.7148318 -4.517524 0.37157983 1.1889553 3.6754072 2.0861695	Selenocystathionine is a member of the class of cystathionines derived from homoselenocysteine and serine residues joined by a selenide bond. It is a member of cystathionines and a selenoamino acid.
122306	-2.2171533 3.7962675 -1.4118928 -0.09466293 -2.5793765 -6.096787 0.09026851 0.6599858 2.3178673 0.7843462 0.04517089 -2.7413566 -1.851281 2.7449713 -0.20109451 -0.043653667 1.715122 -1.0844766 -8.539103 3.46025 -2.5915642 -6.2072506 -2.4999049 -2.4375784 -3.0811296 1.2481134 1.4872403 3.065034 0.13677031 -2.513889 1.1592113 -2.514047 2.0789685 4.4033575 4.5684934 2.2778437 -0.9585912 2.076397 -0.62569207 1.8430154 -3.8321955 1.9451765 -0.1888114 -0.5574352 -2.3811216 -1.160167 0.6818232 1.6489153 -1.4780573 5.5831866 3.4434268 0.23394077 2.7586434 1.4089276 3.3562763 1.2190394 -0.9907422 2.488889 -0.2052182 -0.61435246 1.1106559 -3.2557878 0.42103904 3.1417387 -2.7224116 0.45608222 4.0318713 3.1727679 0.2332707 -1.4717679 0.7994664 2.1794138 -2.663663 0.23695844 0.43184036 -2.313386 -4.259235 4.213967 0.97278917 2.2866418 -2.6591873 -3.205538 0.4394555 1.293514 1.8364242 -2.628068 1.3415085 0.6466236 4.037673 -1.3904127 -0.22436816 -1.328632 -0.37905926 1.7052294 -1.4183857 0.87687945 2.2545507 0.7932729 -1.405355 -1.6267828 2.3997362 -1.5058833 -5.192863 -1.8044349 3.8137941 0.107562825 -1.7088549 1.9863979 -0.48623025 0.64800334 -2.0031483 -0.9167502 -0.42164725 -1.2366734 4.1206217 -2.3195434 -1.1853817 1.8626835 3.3359077 2.828507 1.5768517 0.35926437 -4.6740737 -2.5418296 1.8306519 -4.5567436 5.584049 4.071046 -4.098042 2.305609 1.6211889 2.3797219 -4.726159 3.2455215 8.1290245 0.9891656 1.7951691 -0.400007 5.9458094 3.8070076 -1.1489557 -0.42283976 -0.12040457 2.6241858 6.6563673 -3.4587 -2.5436935 3.854681 -2.9569488 -0.5741558 2.644109 -0.14414102 -6.019284 1.9182029 0.8348127 0.5900532 7.6689334 1.7751181 3.95363 -2.6339931 -5.3029833 0.90990627 -2.2305207 -1.1031849 1.3388749 -1.8397747 9.456744 2.5601788 -3.6838012 -1.8488835 0.8492634 3.4835382 3.7653573 -0.5935964 -1.5698484 -0.2721607 4.8282957 4.878794 -1.2824427 0.22512919 -1.8470312 -1.5747411 -5.6451507 0.529815 0.958773 -0.6884118 0.64928627 -0.7677685 2.5514824 -0.08432647 2.2203715 2.3161075 2.3201966 0.9363864 0.013231255 2.2728553 2.9953523 0.8862387 0.4341332 0.14375651 -1.522701 -0.96454215 1.4305619 4.738522 0.8673359 0.3166554 0.8945309 -1.2267994 1.8258315 1.8750267 3.1558068 -0.025755718 -0.43269953 -1.069344 0.46282393 1.9363692 -1.8460392 -0.37049943 2.2275133 -1.8416427 -0.09425802 -1.7126381 -2.1593409 4.0303392 -3.2980838 -2.7297983 -2.3750114 1.877809 -0.8207612 0.63333774 1.1978142 1.5017289 0.71651137 1.1847649 -0.35518375 -1.1608154 2.568386 0.07859822 -3.086194 -2.4811258 -2.3917818 -2.0881798 -2.8109076 0.22206916 3.5285351 -1.2174994 -0.11668468 -1.2387481 -2.4521153 -1.8645278 4.365518 2.1662035 -2.7151172 3.9418235 0.24545279 1.8788456 2.238233 -3.7255478 -1.3994932 1.5970283 -1.649924 -2.734114 -0.12434636 -0.013982352 -1.353731 -0.5670923 3.2003326 0.07139933 2.8014047 -0.4449073 1.1880485 -0.59427947 -0.5629852 1.4047377 4.627828 3.8835077 -0.35503525 -1.4347979 0.8519659 1.11362 -3.089591 -0.62696934 1.290447 2.255154 4.426282 -2.9048746 -2.9402275 -0.4046073 4.299751 1.6759889 1.6872532 -3.9642022 6.571091 -2.2852814 -0.54480255 -6.073467 0.6262397 -2.6651087 2.471803 2.6188054	D-glucaro-1,4-lactone is a delta-lactone that is D-glucono-1,4-lactone in which the hydroxy group at position 6 has been oxidised to the corresponding carboxylic acid. It is a delta-lactone and an aldarolactone. It derives from a D-glucono-1,4-lactone. It is a conjugate acid of a D-glucaro-1,4-lactone(1-).
54746221	-0.6078254 5.7250695 -6.183833 -19.068954 -9.485397 -7.591344 -9.991317 10.469683 -9.291742 16.157295 14.2413845 -13.369991 13.716056 8.467375 9.386885 -14.868335 10.009457 1.6593134 -26.259989 -11.991769 0.17912884 -11.783724 -7.0125394 -22.225878 -6.2262793 -2.4332542 5.9106007 33.96614 -11.48426 -14.626498 -4.0573244 -2.072649 7.5135984 5.1587124 17.18163 12.194417 -0.6486422 10.392709 1.4175966 2.011233 10.806436 -7.0154257 0.3986569 -16.624287 -15.550525 6.672034 2.5786734 2.8732672 -3.9500449 11.574774 16.151491 -7.1958203 17.834045 19.846056 10.241656 -6.6066847 -9.00893 -8.850323 -2.7717612 -12.680075 9.608255 -13.642814 0.14968239 19.990032 -9.385321 8.882161 6.303387 -6.179123 14.841141 1.2768219 11.63855 7.8419256 -21.709013 3.498193 -8.314107 0.24558899 -14.229303 6.478673 12.18191 -6.851782 -11.223369 -1.731075 -5.510656 8.550578 4.3442736 -0.43176723 1.1555308 -4.8261976 15.021618 -4.968551 -2.8979483 5.970048 18.722427 2.456491 0.9136365 -0.8196121 11.349824 -0.19985884 3.103854 -3.032006 4.4701757 -4.429803 -17.23278 -9.941136 -7.709388 9.326508 -1.5660254 -4.6896243 12.094949 8.184993 -6.475398 4.824552 -23.454128 -4.7446747 -4.6840763 -9.506224 -6.6183453 7.975153 12.018791 27.191078 18.592384 1.9948974 17.737816 7.0845532 5.8343396 -30.7677 17.7698 19.976711 -3.7153358 16.892336 14.312031 -3.7995365 -21.327692 11.564443 20.138071 -2.280592 -4.2854095 4.13592 37.81059 20.369276 -15.865098 0.13680929 -3.7629132 15.248426 14.289543 -49.0513 -6.665417 5.612813 -29.50808 4.8113937 -8.83525 -3.6224644 -34.371048 14.090616 7.993748 -4.4360456 14.032914 22.886496 31.406834 -14.711073 -29.84884 7.1768875 -3.9422092 -19.621136 9.7764845 -3.8249927 5.0463996 21.929916 -15.494274 4.281728 7.699944 19.086409 -0.075748116 7.6662226 -10.933598 -7.0223346 24.913733 18.63347 -13.582541 -12.55694 4.478175 -0.54902565 -18.419172 -3.0091705 18.24612 5.995818 -13.868597 3.233088 0.75132173 5.9198403 3.422397 24.329296 8.405401 -6.8001914 -0.55188626 2.0891078 15.937461 1.4029844 4.8924847 8.46186 -2.4125016 -2.4580734 9.272645 11.358997 -3.8674765 -5.4713216 7.42836 -9.665145 8.715218 1.9142115 -14.581721 11.585163 2.6345136 -19.705942 12.602103 -5.7969956 4.5024257 -2.0040352 17.095964 -6.0468135 0.73183787 17.628708 -18.7082 8.984947 -28.722635 14.157641 -4.6307073 4.831559 -0.20889708 3.8724577 3.6969044 8.071261 -8.690437 -13.743783 6.510437 3.0240455 5.89794 -11.148656 -7.7692533 -16.132042 -3.2184856 5.445249 -1.7804743 -6.7314568 -5.802976 5.4700556 2.6401012 1.0858448 -9.578895 19.064404 8.017429 0.23618609 2.4527097 2.7454436 1.2405083 -7.562215 13.593211 -13.216972 -5.5490756 -9.869702 -3.5670865 -24.122437 -11.475978 2.4854674 -3.0288773 14.5508995 8.081176 7.669808 9.318976 -4.223198 -9.290172 -5.9067364 9.67548 13.700766 3.5856264 12.963689 0.40123254 5.8397427 8.692918 -1.0004766 -25.69716 18.495106 -13.533125 -1.5516987 14.881357 -4.571596 -1.2598766 -3.4997199 23.357315 16.556871 18.66562 9.084868 12.943666 4.4579053 -0.00067122263 -13.50427 7.227217 9.129116 7.1330934 6.727475	4-hydroxy-3-all-trans-nonaprenylbenzoate is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-nonaprenylbenzoic acid.
44298547	0.07377048 2.938812 -0.5658436 -5.182104 -0.3019027 -6.6084957 -1.8868393 2.4550638 -4.055022 0.94367135 3.104444 -7.7870893 0.10204136 -1.7659849 -3.0478187 -2.2414334 -1.8325863 -0.87438446 -6.9520707 2.6119497 -5.8268223 -4.392016 -1.9075516 -5.9993587 -2.5128555 2.780553 1.3188347 3.644509 -2.8390274 -4.5824947 1.2238352 -3.597123 -0.6251992 5.376617 3.8529942 3.0260313 -3.363082 4.499667 -0.05126063 6.36391 -1.6751649 -1.9511129 -2.3695004 -1.4443296 -7.362149 -0.6831134 -1.4179364 2.8934329 -1.5564461 5.8488855 3.5086997 2.1582851 0.09226054 3.5917966 2.958832 -1.0719435 3.6102123 0.7323561 -0.5139991 -3.8192585 -2.1360714 -5.044259 5.8807135 6.7639265 -2.3602595 2.862708 4.102663 2.7354987 -0.5677972 0.95696914 0.078758605 3.6854246 -5.963572 -0.2067413 -2.6702645 -0.31375706 -2.8429341 1.878508 1.0343139 4.9108725 -6.1887794 -1.5861279 -1.8264203 6.208806 3.7851295 -3.389359 0.86730987 2.8805172 7.274488 -0.65858346 -0.58817255 0.836826 -1.3605886 2.0890322 -1.2335479 2.570043 0.06950002 0.53816766 -1.7350829 3.0024736 2.9735134 2.2038617 -2.6022208 -2.3538475 -1.0527632 -1.8082187 -1.184868 1.3573186 -0.93317145 4.4892244 -3.888125 -3.2378485 -5.865158 0.4525072 1.5834037 -1.7434726 1.695117 4.415788 3.1517408 5.1000156 3.2937818 0.9088328 -5.2116666 0.25152302 2.0492396 -5.5933228 7.2519064 7.9818716 -0.69978267 1.4159422 8.911605 -0.73350537 -4.171964 5.130627 4.9527593 -1.8014448 -1.2329165 0.7869788 10.175232 -1.0415783 -2.2540479 -1.4291677 0.25955582 4.0885673 7.026178 -8.840932 -2.9293 5.2623024 -4.9250093 0.77005637 1.0422789 -0.2777446 -4.646051 2.6927183 -1.0125237 0.9468576 6.093326 4.3719196 5.915686 -2.071797 -6.0308633 0.31725144 -3.1955423 -5.6241193 2.2074733 -3.616607 7.930213 4.0278687 -3.180165 0.7649607 -1.1619862 5.759071 0.8910215 1.0984695 -1.638738 -2.6967576 9.869793 6.9524107 -8.820348 -11.052817 3.6678524 -1.2511048 -4.1059017 1.4431815 6.3647537 3.139077 -1.6414884 0.5077957 4.310638 5.3681064 5.1030364 6.2083254 0.80021137 -3.5814607 -1.1273907 0.84122336 2.0612772 3.4339852 1.7373918 -1.443652 -3.6986766 -1.9932934 2.6164455 3.4585996 -0.06280874 -2.6441607 2.8117917 1.8294227 2.883705 2.381107 0.6102071 -0.33696043 1.2908435 -1.3643526 1.5805936 2.7060573 -5.173668 -0.8916581 3.3878741 -0.22750047 -0.9841654 1.4853795 -3.387097 3.3447669 -10.254909 0.47405794 -3.980204 1.4270779 -5.204691 4.52825 0.49286097 2.928769 -5.5978985 -2.854242 2.9322648 2.2956018 5.2184577 -0.4479014 -1.1088881 0.20297576 0.12669903 1.2263772 1.8622546 0.0043041706 2.3343117 -2.2311485 -0.69341296 -1.9492956 -3.589899 1.6514918 5.1276364 1.6193308 -1.4200426 3.1474774 -1.4343535 -0.39818928 4.107846 -3.4912653 0.63707274 0.12123885 1.3682964 -3.6633205 -1.1996126 -0.7499065 3.5660505 1.0024453 3.672801 1.1242778 5.198504 -2.6132584 -1.8889426 -1.1601971 1.3926648 1.2316396 4.8610506 0.5574422 -0.75646144 -0.8052377 0.1548681 -1.649024 -3.6158643 -1.0086452 -0.28540862 1.8768207 6.6429205 -0.13821995 0.8143622 1.2439075 2.3121865 -0.5356331 7.9390397 -1.0678275 4.3529963 -4.1334605 -1.5383155 -6.757636 0.50486225 0.21644732 1.8833028 3.1498475	Ile-Lys is a dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-lysine. It derives from a L-isoleucine and a L-lysine.
77	-0.5666366 0.3553394 -0.44648746 -1.0765911 -4.291867 -3.6379404 1.3289467 0.9266592 -0.27848694 2.6169713 -0.0021052808 -2.585166 0.5013449 0.09553042 -0.3954671 -0.4878142 3.300791 -1.4488679 -4.944474 2.1674118 -3.319173 -2.7714326 0.04330696 -4.7937794 -2.8989463 -0.1322481 1.0897912 4.8242655 -2.2119436 -2.72251 -0.8227336 -0.51672053 1.2156228 4.741465 2.182221 3.375857 0.9047679 2.3229713 -0.37237337 4.3706145 -1.7912067 0.76222134 -0.37726653 -1.5889417 -3.3506737 -0.038533583 2.387002 -0.30775422 -0.6453635 2.112361 2.5130916 1.0787222 1.6446173 2.1222713 2.2981994 2.8658526 1.3210497 0.60615945 0.20534673 -2.5725772 1.2623197 -4.941465 2.4233146 4.530281 -1.7459875 0.34074455 2.6674905 1.5511789 1.0646813 0.33081794 0.9190357 3.2318456 -4.4566336 0.2910094 -0.9562818 -1.2384433 -2.013153 1.164079 1.7839453 1.958649 -1.1243273 -0.7941957 -0.37129107 2.1135817 1.987149 -2.6502426 -0.23063883 2.8868442 3.08119 -0.10008657 -1.8449423 -0.8985756 0.40874436 2.0854182 -0.66624016 1.9846374 0.87157035 0.35877365 -1.0328602 0.5774729 1.8886323 -0.24268451 -1.1948923 -1.0079331 -1.2735914 -0.47389483 -2.9636543 2.4589396 0.30726114 2.8603876 -0.8751266 -1.5876164 -3.5677538 -1.9683564 -0.58323324 -0.31285042 0.21116212 2.4715729 0.35853216 1.954881 0.32027605 0.5339349 -1.3586178 -1.1395268 -1.0964934 -1.7431527 3.5693326 3.677062 -1.6868765 2.4303405 2.4688342 -0.63442874 -4.5024214 1.3096361 2.675547 0.8874118 0.01832883 1.9306657 6.823682 0.06245798 -3.422514 -0.25403804 -0.72439134 2.5572555 3.9076383 -7.0303802 -2.6523323 2.2748504 -1.912713 1.259165 -0.15557428 -3.4623873 -4.527616 2.8160164 0.24091166 0.97503096 2.3276563 2.6702678 3.6918006 -0.38160056 -3.2894945 0.9374222 -1.4299467 -2.6280646 -2.066291 -1.4772813 6.40923 3.6917622 -2.1238267 -0.20190641 0.79810464 3.4766614 2.1129305 1.7132323 0.019737273 -2.0170965 5.2601075 4.823462 -3.3701553 -1.9764584 2.6435986 -2.2673652 -2.873133 1.3182526 2.172983 1.0539187 -2.551375 2.0851312 0.6608576 1.9240603 3.659355 2.6649742 2.1670697 -1.7096132 1.1786876 1.7079432 3.078757 0.51215005 1.0700308 -0.039740466 -3.0192072 0.08206058 1.6681083 3.3495457 -2.3782237 -0.96143824 1.9471505 -0.3628574 1.9025141 1.2068939 2.1430976 0.4183582 -0.2569272 -0.2635718 2.2945938 1.3439906 -3.162991 0.025967926 3.6849072 0.8212981 -0.25238508 0.107163936 -2.5989234 2.430981 -4.9728813 -1.3878715 -1.0802373 3.8182895 -0.8867017 0.84494287 2.9429274 3.1699674 -1.9573971 -0.7912329 0.7775305 0.94440174 1.9389058 -0.089959115 -2.3816483 -1.3592483 -0.089920595 1.5957419 -0.33375227 0.5222733 1.2328469 -1.2326133 -0.4894836 -0.38622463 -2.949935 -1.2993666 3.7953894 2.3028207 -0.09503922 1.976012 -1.8619369 -0.41509214 1.956718 -1.3033427 -0.05725497 0.8042058 -0.015393317 -0.90398353 -1.0096579 -0.3985619 -0.2788214 0.5193303 2.5390062 -1.1570219 1.5754734 -1.268587 -0.488204 -0.20172128 1.651731 2.8283713 3.669642 -0.332499 -2.1144662 -0.10478182 -2.4410706 -1.2485489 -4.45594 0.9627528 -1.6096077 -0.23674709 2.0918705 -2.112038 -0.47257987 -0.7881965 2.4149723 1.0334293 5.286696 -1.7045768 4.2477407 -3.8353126 -2.0245707 -5.300861 -0.82997334 1.9434457 4.31962 1.6917276	2-isopropylmalic acid is a dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group. It has a role as a metabolite. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a 2-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 2-isopropylmalate(2-) and a 2-isopropylmalate.
23129459	0.3981109 2.3065014 0.22965637 -1.4998214 -1.8885735 -3.2008479 -1.6874152 -1.1464462 0.13125391 1.5680995 0.8836056 -1.3936597 -0.42311335 1.9977784 -0.89277965 1.1275473 3.6529732 0.15437241 -3.3264718 3.9875903 -1.3941807 -1.2244258 -1.8905834 -3.4170673 -2.2177892 -0.4075679 0.67715275 2.898783 -0.46251562 -0.54747075 0.6435723 0.11261792 0.6456554 3.064774 3.2366917 0.072632186 -1.7660816 2.562607 0.19430405 -0.064604156 -1.2478334 1.3422211 0.3187793 0.061423153 0.10524553 -1.3581936 -0.06028345 0.67968714 0.2561152 3.4889395 1.9124802 -1.9372821 1.5503674 0.711516 1.1657766 0.45213836 0.36978343 0.28667164 -1.9598482 -0.693805 -0.75975275 -0.38196915 -0.6072322 4.0841975 -1.2682955 -1.2133807 0.014055304 1.6581012 1.2822406 -0.71540815 -0.41553122 4.326347 -2.6439338 -0.72253877 -0.13555011 -2.599612 -4.0126023 3.2788157 1.5626125 1.8853846 -2.1868403 -2.1424658 -0.88366324 2.3518157 2.176876 -2.0780618 0.9225625 -0.2826923 4.8885365 -1.9453834 0.02447404 0.892944 -0.08863549 2.6196733 -1.8247638 1.1066095 -0.39844012 -0.8527994 -0.167002 -1.1411022 2.2287698 -2.509422 -3.67791 -1.9157865 2.7805288 1.026836 -1.6159052 -2.3648248 -1.8351377 4.440459 -1.4270923 -0.94518054 -0.1959301 0.48949218 3.3624966 -3.6172476 0.12339439 1.1109012 1.5822061 0.91624516 1.5688688 0.57134396 -3.7545743 -1.5220134 3.3609114 -5.1497526 5.8205905 0.9958775 -0.910431 2.9787188 2.4556055 0.10253702 -4.7415175 4.5458527 4.837345 1.2390102 1.937698 1.1802645 4.297418 4.1059794 -2.6281478 -0.51837075 0.2135784 2.2663245 3.7427 -2.3339627 -2.3065693 4.187496 -2.671347 2.3560827 0.3096246 1.580271 -3.2348135 0.34399515 -0.0808828 -0.3599962 4.6132636 2.1380272 3.6223974 -2.6539352 -5.5693197 -0.6616642 -3.1557467 -0.8077163 -0.6346097 -2.6456916 6.03635 3.0945823 -3.2091155 0.549594 -0.25234807 0.93731964 2.2885609 -0.21984074 0.33624077 -0.9156163 1.8668444 4.129042 -0.43502384 0.64928323 0.19484363 0.34931538 -1.457408 0.765588 2.0999382 -2.2331066 -0.5017291 -0.2649006 1.3357731 0.84969455 2.4103816 2.1245706 1.3801177 -1.4192588 -1.6909549 1.4939601 2.2888598 0.4062236 0.9438512 1.4154917 0.35143697 0.07068251 1.941268 3.2953224 0.9987853 0.721796 0.1570932 1.3624084 -0.47404924 3.0036452 0.6492458 0.42933095 -0.39842853 -1.3084114 2.0805843 1.8891183 -0.85153264 -1.1315817 -0.19208077 -0.061839763 1.759453 -1.1360217 -1.2156274 1.2716477 -3.3602943 -2.2169971 -0.7436575 0.38889349 -1.1024698 0.33794916 0.27089182 1.01629 -0.45505464 -0.7172442 0.0279041 2.1530726 1.3979195 1.1507998 -1.6429703 -0.5165211 0.7294754 -1.7117916 -1.6171575 -0.3792513 -0.95374924 -1.6461319 0.67808664 1.1846427 -0.9943904 -0.31532228 2.467549 0.32818526 -0.4049639 -0.16392529 0.7434881 1.500021 2.1353707 -5.4929295 0.197003 -0.05562157 -2.941705 -1.8144574 -1.666496 -0.21997723 -2.3800638 -1.3815244 0.53193617 -0.07352467 2.9781754 -0.3348958 -0.62902725 -0.11343038 0.8796396 1.6952442 3.6607668 0.13883032 -0.3755818 -2.462433 -0.93118006 -0.5368607 -3.9534123 -1.5860293 -2.2495735 -0.10332966 1.562036 -3.2653039 -0.6259913 -0.65918696 3.4325218 -0.44044238 1.4360907 -2.2826502 5.213371 -0.7658356 0.17927167 -4.0891213 0.7638454 -1.6476383 1.8848855 3.1068528	Methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate is the methyl ester of 5-(hydroxymethyl)pyrrolidine-3-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol, a beta-amino acid ester, a methyl ester and a secondary amino compound.
23615303	1.5159407 9.979993 1.1700183 -1.2271417 3.700076 -13.106044 -5.3311834 6.682479 6.86544 5.323696 5.0261693 -9.759688 -3.6272662 9.034681 4.5151014 -2.6261024 2.2307093 -2.6826606 -17.866768 6.126983 -7.9966755 -6.5719576 -11.665042 -3.3863566 -7.7434616 1.2660006 -3.2764385 5.484544 0.6720506 -8.079479 1.9578052 1.9483657 3.073223 4.0346556 11.263345 -0.47118163 0.46179238 6.390688 4.012231 -3.6200075 -6.9636426 1.8069972 -2.1908278 -1.8722674 -5.9964023 0.19713676 2.8870735 0.88668066 0.03510203 5.1952057 7.9665194 -2.9707632 5.1200237 4.0310316 6.885896 -2.2360806 -1.1774054 -2.5757673 -5.1364417 -5.0916524 0.8709915 -3.7059274 3.2252262 2.701718 -4.8382297 0.20182802 1.6059817 2.2879143 0.22245222 1.1918422 0.20541069 1.0526373 -7.832272 1.179947 -1.4819465 1.1978338 -8.054716 7.0561004 2.4120338 3.851246 -2.0422354 -4.5937824 0.75764257 4.513978 -0.46929193 0.50530374 7.722797 2.1662319 5.247374 -6.215478 -2.599077 -3.5478148 1.6802385 -1.6774534 -3.0719783 -0.88327247 5.553233 -0.79979527 0.039083846 -1.3105712 2.6477065 1.0632354 -7.6497355 1.1586051 3.885248 -1.4300704 4.694165 -0.49196923 2.4150677 6.950101 -6.2322283 0.5678238 -1.9544358 -3.0989585 11.035185 -2.3576264 0.0978735 0.72745353 10.479495 5.7480826 8.86673 -2.0260127 -14.539535 -0.06813771 6.7070594 -8.929589 15.077412 5.663553 -2.683729 7.112016 2.8006709 2.0259657 -8.251037 9.378615 15.241123 2.6239731 4.086579 -2.3983319 10.192058 9.115573 1.7088945 -2.1205413 3.7168977 6.0541706 12.441092 -4.9177227 -4.212143 13.1439905 -11.416518 0.8550936 9.588518 0.28393713 -12.846944 -0.3566045 -2.7461426 3.010214 10.535336 7.796619 8.959393 -4.914667 -3.9471848 -0.93977505 -10.614432 -3.0974827 2.9756546 -8.140664 18.197105 4.717478 -3.8900757 -1.549098 2.7080643 -0.22573903 8.967511 -5.233223 2.7178004 -1.5180268 4.9547405 0.098743945 4.379306 2.1975787 -2.497072 0.06824023 -1.1778855 -5.048762 7.099127 -2.0212376 -0.5538707 -3.088819 -0.02828984 -3.92563 10.465258 0.9375586 -0.2049286 -0.23512349 -3.7984421 2.711257 -2.3448453 -4.3568325 -0.97266275 -1.6487131 0.71098274 -4.7065864 5.4274755 7.923325 3.3940337 2.5717075 1.0547761 -5.394159 5.92854 6.3363748 1.6784822 3.5426319 -0.87246203 6.5751295 -1.195448 7.54691 2.4789858 5.9245596 2.2989423 -2.6686828 -0.35230514 -13.575657 -3.9265833 2.4293404 -5.565542 -6.9506297 -1.9691596 -5.10408 3.5700912 -4.0625544 -1.2580427 5.9303346 0.26306513 0.32098097 -1.1813053 1.7212389 7.9207754 -0.7855077 -1.1672229 -2.837577 1.0556456 -5.892959 -4.4751163 -0.6090609 4.6985106 -0.32952785 1.6107416 -3.8846517 -1.2534319 -3.3466651 4.521801 3.9778998 3.7274868 0.4131897 1.4453614 7.543173 -1.5776223 -11.94504 -3.8089693 -2.6471055 -4.218816 -2.2186127 -0.08199048 3.2971377 0.8646549 -2.789845 1.4747279 2.9275823 1.038288 1.3212738 0.4873621 4.3706217 5.0618486 -1.3153238 12.502665 1.5903691 3.886549 -5.028676 -0.23066297 2.70989 2.8968108 -5.773163 -1.2044231 -0.28349102 4.0211773 -8.333536 -1.1760699 -5.1398025 2.420118 -3.712911 4.5695305 -0.72245693 7.0191364 -3.7910104 2.0340986 -6.074153 -1.9597795 2.3187346 -0.33731514 2.0253272	Adenosine 5'-phosphoramidate(1-) is conjugate base of adenosine 5'-phosphoramidate; major species at pH 7.3. It is a conjugate base of an adenosine 5'-phosphoramidate.
86289934	-0.87002033 1.5191594 1.6436894 -3.1658306 -0.5542807 -5.5108414 -1.9701823 3.141406 -0.4001595 1.6534919 4.5877457 -6.0598884 0.18874788 3.205408 -0.5379262 -2.5302813 -2.1064675 0.68131125 -4.1900816 2.8789492 -6.203573 -1.4504578 -6.644782 -3.3408792 -1.2600626 1.490784 0.2125275 1.8033859 -0.34202164 -4.067466 0.6268372 -3.4032223 0.68994594 1.5601475 3.0473952 0.13835794 1.7485012 1.585145 1.4479351 2.2606063 -1.6696396 -3.1048365 -1.7815979 -0.20564759 -3.0617049 1.5713826 1.8803345 0.16924152 -0.71905416 0.8886865 4.6828027 -1.4091756 1.5762964 3.2244272 1.5999575 -1.819891 1.286135 -2.3100057 -3.609495 -1.001457 -0.5102173 -1.1839675 1.842193 1.8144605 -2.5969996 1.6709582 -0.10402422 -0.7555028 0.2263169 1.2325183 -0.19680563 0.62192065 -3.5832682 -2.0025437 -2.9944031 0.4102877 -2.7396798 0.14330503 0.865008 3.9228704 -0.76429516 -1.8032581 0.18016344 2.7767947 0.17329478 -0.6630293 3.663042 2.648629 -0.12278743 0.443687 -1.8763285 0.31948817 0.27542984 -0.8403578 -2.890211 2.4388742 -0.021286614 0.20378575 -1.9737495 -0.47992995 1.1780478 0.50125 -3.0375519 -0.48047096 -0.30726987 -1.8472651 3.0710292 -0.7580624 -1.3385289 3.1218657 0.76705486 -2.636793 -2.971102 -0.83286065 3.5195608 -1.0202367 2.8381472 0.49681786 4.614185 1.9582134 3.5452387 -1.3706539 -3.880171 1.3111429 1.5202812 -3.0393088 5.664125 3.9493878 1.6856277 0.56431293 4.001966 0.39048606 -5.3135147 2.4690092 4.2429934 0.99562955 1.462503 -1.6352386 6.0720596 1.2978156 -0.35451207 -0.42307997 2.9664237 4.220363 4.92183 -3.3703144 0.20292996 3.9650915 -3.283811 1.1392161 1.8047001 0.7925912 -8.362244 -0.8535456 0.06332594 -1.2230573 3.7376883 2.5803201 2.5489802 -0.8377847 -2.2890694 0.81783366 -3.9709013 -3.5760593 1.3302646 -6.54876 5.977847 1.8175515 -2.0332606 1.2737573 -0.3625456 0.46628296 3.115726 -2.0387397 1.3642752 -2.0568914 3.61863 1.2959373 -0.67568934 -3.2961967 4.4759626 -0.11807936 0.18765084 -1.0211375 4.2229996 -3.3591568 -3.526098 2.3671365 0.23769233 1.2922258 6.997601 3.317729 -1.6040518 -2.2894816 -3.7144828 1.0750419 -1.9281536 -0.676115 1.1413653 0.10030952 0.26131475 -1.4345906 1.4646815 1.6984799 -0.4920481 0.9734644 2.7475078 -1.8830154 2.9740796 2.4271216 0.6199867 1.2564738 0.6055884 4.099094 1.6181186 2.6602044 -1.6931835 1.4149565 -0.1241478 -0.24333045 1.4241618 -3.451632 -2.2943816 -0.4343273 -5.864222 -0.8535832 0.032297812 -2.877718 -1.8568996 0.32377288 -1.6195912 3.2698321 -2.055651 -1.8286269 3.2513855 -0.7336491 2.012496 -0.51164776 0.60235465 1.9718705 2.670606 -2.3445363 -2.550241 -1.6307323 1.9379768 -2.0139797 -0.5125827 1.120356 -4.1598244 0.9155899 3.529158 3.9962945 2.7360845 2.3196409 -1.7565637 1.1656669 1.3994796 -6.071712 1.404984 -1.9834856 0.43042248 -2.1122398 -1.0162035 -0.08211078 -0.87460184 1.7424693 1.520815 1.9710001 3.7709737 0.990472 -0.2893002 0.35007215 2.783138 3.4163065 6.04089 -3.1249723 3.1141205 0.9457575 -4.507448 -2.2940862 -1.3113667 -0.98124576 -5.0046296 0.62740123 3.9334168 -1.6398512 -0.361983 -0.035696134 1.3072271 -1.273967 5.7673216 0.85417134 2.8958282 -4.8096094 -1.0419096 -3.4396417 -2.1670654 1.823655 2.6825187 0.8719686	Ovothiol A zwitterion is an L-alpha-amino acid zwitterion formed from ovothiol A by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It derives from a L-histidine zwitterion. It is a tautomer of an ovothiol A.
14296	1.5006777 3.4415946 -2.952446 -2.7022054 -1.8557885 2.0072176 -2.9384525 2.5001967 0.6738807 1.0863911 3.2946754 -4.6086407 1.988033 9.796566 -0.15387568 -3.0911272 2.9341333 -1.1985829 -5.9295073 2.1091218 -0.6765437 -1.4875661 -0.32294777 -1.1772279 -2.4573388 0.003646709 0.030911222 4.177569 -1.4531732 -2.256304 1.6878287 2.0360978 1.4646435 4.5954914 2.3160365 3.6101353 1.1918375 1.3577133 -0.0333748 -1.8484296 1.3038905 1.3510846 -0.3998995 -2.9888594 -1.9388852 0.08774355 4.187642 -2.488365 2.6975412 0.90783817 1.8613127 -2.3567965 1.0941008 2.8644145 1.3476788 -0.042704545 0.11516204 -3.1352675 -2.519521 -0.18052438 0.53122175 -1.8742332 0.6638964 1.8560869 -2.3020484 -0.73289585 -1.6630361 2.8934731 -1.0476216 0.2934398 0.9448291 -0.3545798 -4.6816163 -3.5137253 -1.260725 0.66686 -2.2342508 1.9431013 4.4927735 3.4245675 -0.15746889 -1.1569371 2.3081841 1.5207632 -1.9849768 0.84495384 0.7127254 0.22300537 2.7104454 -3.4748402 -4.572636 -0.6245903 1.6354175 -0.6258405 -0.04421515 2.9704387 1.5844702 2.0831099 -0.44915012 1.5480028 -0.5432591 -5.392127 -2.3018522 -0.0382897 0.22208142 -0.5707036 1.033056 -0.21740633 0.5476024 0.45338014 -1.7387973 1.1812737 -2.9412658 -4.051277 2.350377 -2.3864803 2.8581467 1.2724012 0.43610907 3.3552675 2.5389256 0.06028506 -1.7812052 -1.1731895 2.2835631 -3.159278 5.628421 -0.4331849 0.095757104 3.1088903 3.2256956 1.456276 -5.5849814 -0.13393717 4.931806 0.58018893 1.3700529 0.3646067 4.882857 5.3583474 -2.6486282 -1.7932581 -4.5479374 2.104351 2.9523094 -4.126184 -1.8848475 2.5553675 -4.153649 0.59535575 1.1562275 -0.8489973 -8.365324 0.6888417 -0.9052797 -1.961714 2.0013463 1.9258587 0.98599267 -5.0925264 -0.79695123 0.2531221 -4.155444 -1.5072722 1.8825711 -2.3852475 2.3136399 2.9305146 1.1577241 1.1363716 0.55422014 -1.7084775 3.0031378 0.008049838 -0.28370523 -0.8077686 1.7633266 2.3615615 1.4042914 0.23231244 2.1661873 -0.08316642 0.64149296 -0.9820638 1.1726547 -1.4475946 -2.23205 2.9784348 0.44870996 -0.3394608 3.4083996 0.93900084 -1.3227193 -1.4799988 0.119491816 -2.1762323 -3.8587666 -3.9330997 0.37153837 -0.6909187 1.5299296 -2.228357 -0.10577494 1.4196095 -2.086293 3.19295 0.29111624 -1.4675128 5.2194242 1.885109 0.06839389 4.113494 2.586672 4.6931634 1.0658739 1.3618879 1.6150696 4.190479 -1.2242845 -0.5343964 -0.71147275 -5.6178217 -3.5679061 0.37591067 -4.146032 -1.1628064 4.8797092 -3.9495356 1.5768961 -3.3578625 0.14370862 4.194841 0.32352012 -4.002348 0.69586986 0.6935756 -0.588948 -0.0183914 3.141318 1.1190138 0.65665615 -2.5814714 -1.6518598 -0.6921899 -0.37144452 -0.67361075 2.5347564 1.9337357 -0.5631976 -0.31636012 -1.4873837 1.8089644 3.0767307 -0.2815588 -1.5564117 -0.4227206 1.4390777 -1.180568 1.4843568 -3.323572 0.041074038 -0.8548996 -3.7828102 2.937312 -2.6572256 2.4660892 -1.55639 0.110590145 -1.9525377 2.4321458 0.13656744 1.2655756 2.209069 0.77294666 2.3892746 -4.9028435 2.880776 1.3403881 1.1114411 -0.75627047 -1.1708379 -1.1422529 -1.0226164 3.0520084 0.8574247 -1.5609093 1.44874 1.3381429 -0.041416172 -1.2624936 -0.11779996 -0.28987634 2.7139006 -2.596961 -0.4221273 -3.6436605 -0.50379145 3.7777631 -2.3948398 -0.053093977	Tetramethylpyrazine is a member of the class of pyrazines that is pyrazine in which all four hydrogens have been replaced by methyl groups. An alkaloid extracted from Chuanxiong (Ligusticum wallichii). It has a role as an antineoplastic agent, an apoptosis inhibitor, a neuroprotective agent, a vasodilator agent, a platelet aggregation inhibitor and a bacterial metabolite. It is a member of pyrazines and an alkaloid.
137348935	2.0424502 14.753848 0.5548084 -0.27561057 3.7872381 -17.869846 -2.5952687 9.153785 9.539647 7.119912 7.0293922 -10.93228 -4.332806 11.940672 5.4571047 -2.5512657 3.995979 -2.4670138 -23.51903 10.360189 -10.312669 -9.657594 -15.566656 -3.4192653 -10.898489 1.6574475 -3.4369771 7.845753 0.18777582 -8.41997 1.4384582 3.1614144 4.525948 6.1383557 14.847076 1.0867988 1.6213431 8.919148 3.8426702 -4.955526 -8.764759 3.5510616 -3.7585902 -3.6563928 -9.420595 1.0379186 4.6068416 0.5358503 -0.051676188 5.676751 10.819663 -3.7137685 6.902413 5.7905984 10.915931 -2.0749032 -2.460855 -1.3530576 -7.1808615 -7.456868 2.364678 -5.994522 5.9767857 7.1705446 -6.043267 0.6166859 1.5514264 1.93105 1.9533428 2.3032897 0.9297247 3.160449 -12.236686 3.7904568 -0.14844742 1.2314408 -11.285778 9.441225 2.4994714 4.222794 -2.017022 -6.2107997 0.17760779 4.8740206 -1.9779279 -0.4187332 10.8955765 2.569309 8.183496 -7.815201 -2.9745471 -4.551115 3.4726737 -1.7677165 -4.015175 -0.79095703 9.279461 -1.9173397 2.0106802 -1.9455706 6.023601 2.5977015 -11.613495 -0.043758 4.131877 -1.878859 4.3176756 1.1319923 4.1372366 10.057047 -9.280492 -0.15411443 -1.6379237 -3.2734928 12.789847 -3.2341151 -1.4899589 0.39680687 11.52532 6.935948 10.790404 -0.8134708 -20.193811 0.1824913 7.197906 -10.616336 18.672983 7.9544735 -4.4539456 10.657225 3.0325963 4.0997076 -12.16159 11.607769 21.179659 2.0146542 8.544761 -2.2140508 15.155184 11.952895 0.98058176 -1.547989 3.756271 8.116819 17.24079 -8.892157 -5.76462 17.60364 -15.061438 2.526226 12.5981455 0.57546556 -18.534218 0.5152318 -3.541719 4.815526 15.64218 11.61508 12.998723 -6.6555247 -5.378796 -0.03401614 -15.637563 -2.6748357 3.342494 -9.4919 24.676483 5.3589144 -6.213704 -2.831585 5.414976 3.2730048 11.720987 -6.7980824 1.3168755 -1.925708 10.428538 1.7069873 5.5271225 3.8597903 -4.8016014 -0.97754693 -3.448982 -4.7658663 9.515639 -1.5471737 0.76359314 -4.3206415 0.04239662 -6.0504937 12.474367 4.504281 2.10333 -1.6121063 -3.7181737 5.6521654 0.36654225 -5.4022064 -2.9664068 -1.6614828 -1.4760444 -5.6739326 9.257748 10.454109 4.884352 3.7971358 0.5242439 -4.920751 7.7872357 9.779202 3.137784 4.351865 -1.7356508 6.6386795 -0.90137464 8.39946 1.304041 7.9285464 5.784112 -2.906493 -2.9074838 -14.791058 -3.618408 4.968589 -6.046505 -9.817761 -3.6417587 -3.414364 3.8066134 -4.6723576 -0.55226445 7.2414694 -0.14485094 1.3546016 -3.0109808 0.23801586 9.023357 -1.6923656 -3.7110543 -4.8541512 0.56721777 -5.643764 -4.801224 -0.6208175 7.2598777 -1.0302067 -0.6123411 -5.4894814 -0.8300454 -4.250832 5.616299 5.129054 3.990772 2.4697812 2.2475054 8.127542 -2.138454 -15.30866 -4.6235375 -0.7952698 -5.7323833 -3.319795 -0.76208305 3.017857 1.9057214 -4.469725 3.8830595 1.5236305 1.5552441 -0.4511284 1.1169465 5.9730577 5.9159994 -4.303822 15.702013 4.944526 2.2876894 -8.139783 -0.030904405 3.1696377 4.4995327 -6.9001026 -3.263562 -0.011462182 5.494632 -11.634732 -1.1069697 -6.0727663 3.9366949 -3.4795022 4.983728 -4.8918023 9.526699 -5.396964 1.8935958 -8.20906 -3.951872 3.192905 3.2779408 3.524706	ADP orthovanadate is a vanadium coordination entity that is ADP in which a hydrogen of the terminal phosphate group has been replaced by a (trihydroxido)(oxido)vanadium moiety. It derives from an ADP.
14730337	14.034173 7.756131 2.7840133 -12.232418 -11.642416 -8.391891 -13.747391 3.2423284 -12.682607 17.574291 26.842972 -10.467225 15.367341 12.883252 9.156276 -12.41786 19.622242 0.22295162 -20.598661 3.2838945 -1.052703 -11.632546 -5.8910613 -14.785937 -15.7322 0.78968 15.288389 31.940262 -7.5026364 -15.520195 -3.0921981 3.1404777 -3.4812155 7.887489 24.31717 8.930143 8.28782 0.6499897 3.3671863 3.9572463 5.8617105 -1.7358248 6.3419814 -8.54011 -2.1354377 8.4015875 0.42132187 -4.3401504 -1.479983 -3.4515622 13.874987 1.2710724 2.1201732 5.80916 0.47543478 3.9413433 -6.410219 3.8328285 3.0872257 -7.135722 11.157833 -4.798024 -2.861913 15.704294 -2.9540234 3.9150295 5.456766 3.0643466 10.315906 -13.1582775 12.177743 0.6998319 -21.264263 -0.9276075 -5.001942 -2.9033642 -15.065588 13.583188 10.761913 8.429153 -7.473236 1.5441624 -0.40415987 18.729176 1.9313524 -3.6763225 -8.552997 -9.167506 15.764888 -5.25737 2.1626685 0.43603846 10.42386 5.2598805 -2.398702 4.5395565 1.8133425 0.733706 -5.060225 2.5130987 9.08218 -9.3906 -7.6362357 -1.513586 -3.6814568 10.200559 -6.1002526 -2.0540848 6.882461 7.972933 -6.074338 5.027142 -19.766914 -15.533799 -0.032867856 -7.895252 -8.929907 10.904573 8.278913 19.733286 12.846091 -2.5021079 16.948545 1.2645595 9.334765 -23.783478 14.559118 9.886922 -3.6155362 15.004659 4.4156113 -4.9343653 -18.060568 7.247951 10.875003 -4.3605976 -1.0644866 -0.43849158 24.130695 15.491557 -6.012788 0.5975713 3.64811 10.211958 10.5009985 -33.669735 -13.133864 10.462579 -9.045632 -5.797777 -11.802739 -3.96067 -17.203339 11.567022 10.274313 -10.082939 -6.334797 13.7487955 20.043522 -8.889375 -12.142514 13.544194 -0.19285387 -10.624259 3.842431 5.1242867 4.664389 20.701008 -9.013455 -1.5158297 1.03424 22.037409 -4.0955997 10.331304 -8.249301 -0.46632248 12.832839 10.923952 -5.5174527 -1.7053583 6.472541 -2.3573315 -16.019863 -3.3342843 2.3830829 0.5247665 -16.126966 3.6552489 -5.354403 1.2749642 8.199461 14.221292 9.695834 -8.160712 14.119671 11.67139 16.671707 -9.114718 10.522729 9.03852 8.465018 4.438912 2.1494277 5.188685 -5.9568124 -3.9571216 6.3142695 -11.376231 10.385086 -5.470109 -1.5075812 7.790875 8.3345 -6.1369486 10.039226 -4.3009896 4.0091405 -8.272648 5.4101 3.3766675 5.1595244 10.039458 -12.149574 1.382547 -12.408381 6.654307 -3.7257068 2.9407141 3.2675147 9.667373 1.209672 8.228806 2.6291273 -8.8822365 2.1724 -5.800954 -2.67424 -10.952627 -8.348206 -18.753633 -7.278761 2.7377355 -1.4298861 -7.4002614 -4.6367335 12.283541 -4.774417 3.9227865 -8.720117 8.566355 4.0531216 7.6075907 3.0684912 2.217485 -0.9850726 -5.3066897 9.284302 -0.8725262 -4.80916 -7.5716753 -1.7854699 -6.4946585 -12.017655 -3.4892993 -7.1900315 9.688531 14.355539 3.1133986 9.856371 -2.8350036 -5.9129996 -7.6909275 3.0357227 9.381646 -6.486013 5.822437 -3.3590803 13.044778 3.937869 -3.6485112 -21.743046 16.95412 -9.780533 -0.41096365 3.6294491 2.364913 -4.583987 0.93247914 11.772576 14.987638 9.76415 7.0476227 4.955521 3.2503753 -6.318211 -9.369165 -0.4738568 8.953491 6.051036 5.1448393	1'-hydroxy-gamma-carotene is a carotenol that is 1',2'-dihydro-beta,psi-carotene which carries a hydroxy group at position 1'. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a hydride of a gamma-carotene.
42639814	2.8861663 32.41824 17.604034 -12.657577 -21.597132 -79.4188 0.7033471 1.2038627 50.777843 39.37701 14.018102 -23.707998 -33.89716 56.14598 27.603428 -7.9824724 64.06605 -35.82123 -119.21563 47.2427 -29.47748 -80.150536 -52.437622 -28.388046 -62.990665 6.8268476 11.253901 65.74983 0.16873099 -33.50526 8.920421 -2.491572 7.6566887 50.17258 98.01239 -0.2842757 -14.643621 54.75946 -3.9130778 0.6838886 -49.402107 17.302635 14.085177 -9.539094 -18.129435 -8.513711 -2.9083824 22.617414 -5.1419377 89.77449 44.579468 -24.650969 52.990448 4.364478 68.118965 25.176243 -23.175007 49.138103 -16.554861 -10.436772 29.31335 -43.850975 -6.5840526 60.07463 -29.215511 -4.20787 22.869959 16.04333 16.449879 -38.560238 -3.5419283 25.230906 -63.481007 26.629353 5.870482 -25.251072 -78.485825 67.28681 6.6501336 20.51176 -51.23566 -23.887825 -14.911898 31.040726 27.257763 -18.65057 35.054234 -1.0440221 49.782814 -20.051363 -2.9897604 -0.534573 1.7923615 17.706873 -10.148709 -13.577552 37.84355 16.068804 0.23991798 -18.667366 48.28575 -19.030682 -59.902393 -2.6566875 35.873863 33.463654 -13.425988 -11.594337 4.6364284 38.470463 -40.79488 30.530634 7.790144 -15.674098 56.38584 -44.94581 -23.47161 18.725824 57.52725 46.867577 44.583797 18.088614 -37.23021 -19.158876 33.3773 -107.99551 79.22628 35.884827 -59.10456 50.783424 3.4426098 1.5301613 -72.039986 70.136024 102.461075 26.448935 21.77685 -4.5690303 83.05921 69.40931 -50.362778 -1.7352191 14.525963 26.988123 92.017944 -58.090267 -46.46572 71.60552 -70.5781 11.221098 19.324257 9.418437 -57.18221 30.224041 11.392879 23.749115 71.43368 58.58401 98.4676 -29.591154 -85.482956 18.351475 -34.891743 -14.409013 -2.2953923 -2.573745 125.102135 48.409714 -57.35692 -7.3041434 39.589897 67.48345 21.685293 -5.0555873 -18.006145 -6.0522766 52.973606 58.865437 -14.976256 -2.4375176 -42.757477 9.208882 -52.433014 -0.4324818 17.512472 -19.009783 -11.155252 -26.934748 16.618826 -1.8838493 39.023956 38.07364 19.07873 12.555956 21.03136 33.974754 27.764301 -4.0697207 16.487995 21.88065 2.881326 2.9095874 36.228725 68.2403 18.550457 -2.0823 -0.96478087 -3.6885643 9.090615 38.337234 9.729612 -8.754684 -42.557796 -36.743114 -11.849265 33.515537 -2.3470047 -1.2892094 32.047825 -14.645076 0.6679653 -2.1183796 -13.3403845 40.260376 -32.77401 -44.26596 -48.59402 19.180859 26.639467 29.368347 6.133031 15.029608 20.648897 -7.4258275 -6.877699 8.852736 56.082886 -10.153419 -63.31498 -48.350212 -21.4303 -0.56483513 -8.744186 -12.365221 23.955355 12.904873 1.3841345 -20.694098 -21.494751 -16.193647 17.570341 21.749695 -25.953146 26.38714 28.449064 45.12633 11.724638 -70.584724 -21.078276 19.480284 -47.62815 -18.534868 -5.4498196 -17.992638 0.0029553473 -17.620697 39.633156 18.287449 47.10684 -13.734373 -2.3804035 -7.721391 2.5854695 23.272743 67.017975 50.296356 -14.888569 -15.308603 23.394207 11.086972 -33.753063 -11.812967 -11.568054 0.71262527 33.30721 -40.123924 -46.01153 -27.611452 67.48706 29.4657 30.328747 -19.741297 95.21921 1.0748904 5.9506164 -76.202065 -1.7926332 -11.321987 33.78481 27.880814	Albizoside A is a triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has a role as an antineoplastic agent and a plant metabolite. It derives from an acacic acid.
16219852	4.8922524 18.945312 3.2390666 -4.9918056 2.69283 -21.911093 0.2744949 9.2591505 4.0642595 6.697436 9.838999 -10.641599 -3.5331206 5.042794 0.28122067 -3.8858914 5.6245933 2.1402354 -26.739374 11.68807 -12.914354 -13.63396 -8.824937 -12.157258 -12.274586 5.837743 0.98834926 13.256828 -5.91183 -8.980838 0.2940145 -2.9406323 -0.026187807 11.643141 19.419464 5.299246 -2.2882497 18.453161 -1.050034 3.736344 -11.63174 -1.4674002 -5.9547963 -8.95042 -17.041235 0.763065 0.6095549 5.066159 -2.2260635 13.903444 16.938158 1.4640133 11.26202 7.3872766 17.17376 -7.061353 -0.4361935 1.8210194 -8.978483 -8.113697 2.7899063 -15.844787 7.036979 21.474337 -0.45212752 3.3233647 2.4970055 0.13838357 8.352997 -2.0328205 0.15670818 5.285381 -17.489544 10.536238 -0.6359831 -0.18524449 -15.910329 13.6621275 1.9720992 5.507438 -8.79496 -7.820939 -3.1638782 6.2167215 1.2486289 -1.0456073 13.308773 7.0800734 18.510992 -9.21205 0.5356829 2.5734818 6.201416 0.4805481 -3.5196211 -1.0263535 15.508118 -3.0833752 10.507397 2.6088526 14.229265 7.1687956 -14.87442 -3.8257933 -5.798514 1.4832779 2.6591737 -0.5044637 5.3695364 14.62864 -11.834445 2.22674 -7.4800167 -0.254751 10.039353 -2.9138212 -4.6996083 4.247303 12.568181 10.197919 16.978619 3.9670336 -21.177052 -1.7357359 7.395217 -23.263447 20.299572 17.93739 -4.443655 15.400536 12.606399 -0.020846222 -13.941004 16.136845 24.858248 0.30119973 11.975388 1.0870672 24.025982 11.593528 -7.41299 0.38802096 -1.32175 7.3739386 26.002512 -20.87517 -7.345852 23.093685 -17.398594 5.425489 13.754932 4.0048795 -18.905802 1.8731575 -5.4453115 9.1288595 21.741524 19.986095 27.651014 -7.3867936 -20.350807 3.7787387 -17.378439 -6.132975 9.165883 -5.4612494 27.848412 10.82398 -16.09343 4.6510897 13.733894 18.76 5.790858 -0.5219932 -4.2013555 -1.8269312 24.296757 11.565847 -7.0373783 -9.010006 -4.398995 1.4839305 -11.045442 1.4216838 10.715025 2.3796828 3.289521 -3.4755607 5.22121 3.6602542 7.2941604 19.217554 4.899275 -1.0987463 -1.0444086 5.6321864 6.655233 5.9259753 -2.2332323 0.9528327 -10.802354 -4.4385786 11.212387 12.922818 8.001268 -0.29933643 0.23560035 3.0220158 4.76152 13.6301365 -1.298953 -1.757035 -0.9085746 -6.939999 -2.7708359 4.612855 -8.196887 1.7570207 17.989496 -4.6922865 -9.042512 0.7172353 -6.099901 12.469764 -18.089046 -7.0988393 -10.32931 3.861354 -3.7821348 4.2046757 3.6802022 7.6448727 -6.3942366 -3.9710085 -1.4948788 0.8877542 20.88368 -3.641711 -11.557691 -3.6370044 -1.1497562 0.25828862 2.7731516 -3.9904366 11.985776 -0.3533385 -1.5040185 -6.319729 -1.1789838 2.7605662 7.918961 0.28019693 -3.7182634 2.836078 5.545914 4.3902817 3.3707137 -18.236742 -7.7049294 1.7571812 -2.1453226 -8.257906 1.1301507 -5.3396273 11.300114 -3.33376 4.840203 -4.6829147 9.47565 -7.201362 -3.4838 1.4720968 6.4448624 -5.62575 14.457572 20.117348 -7.079274 -16.772652 8.576669 1.3253262 2.4867148 -6.723158 -7.0302615 -1.8836356 12.924697 -5.1232815 3.0179937 -9.143834 8.944427 1.5775907 9.992584 -5.86294 16.150448 -4.484912 5.2647657 -15.471325 -1.9654583 0.480942 10.09759 9.3017235	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-).
852848	-1.9144337 6.292747 0.40150532 -5.503819 0.940617 -7.568717 -5.8373923 3.1442277 -6.28347 2.7764897 5.096851 -3.484633 -0.032373957 2.6160479 2.8652933 -2.5621011 1.3997631 0.6704212 -6.735323 4.3397517 -5.353894 -0.7418756 -1.207261 -5.871741 0.7563087 -0.89150214 0.17861688 4.642589 -1.2444352 -4.924749 -1.551309 -3.2095947 0.87006223 1.1531608 -0.5400464 4.524459 3.1744199 2.4156148 -0.26299286 1.9610611 -3.5094888 1.3822237 2.1809802 -2.426871 -4.2740664 -2.9406798 5.4162717 -1.2594634 -2.57186 4.1817164 6.5015125 1.6254175 2.2671611 2.1554604 -1.2109197 -2.6140628 -0.69434243 -3.6807027 -4.8965726 0.31860003 0.04089938 -0.81590796 2.00588 2.0616646 -1.5679123 4.141084 -0.7820448 -0.95255476 -1.0482774 2.2555375 -1.6652387 4.1608815 -3.1631489 1.4716461 -2.6258984 -0.5659722 -2.6931984 3.642159 1.8869362 5.8915844 0.0017189384 -2.6362185 1.3745395 0.9654749 -1.4557784 -1.9167719 3.6959186 -1.7281128 6.398373 0.5024378 -0.005468067 -5.2497816 -1.0285163 1.8806531 0.80490327 0.7070809 -1.2561153 0.34169248 -7.310738 -0.41443142 -1.6580793 -0.47163412 -3.9647336 -3.9524817 2.4552126 -0.06224598 0.08241098 -2.8531024 1.663967 1.3583772 -1.6972078 -5.806435 -5.1895885 -1.8443902 4.7752213 -3.9628658 3.7782028 3.1746094 0.15198201 4.5228043 0.57598585 -0.6017614 -4.6630054 -0.32392755 7.454503 -5.885225 3.5755606 6.7241993 1.7122005 0.06403489 6.788612 1.4752436 -6.796139 4.0817494 4.2963195 1.879484 -3.91926 -5.95876 2.1552656 2.273471 -2.344868 -0.10047755 1.1690396 4.5559025 10.432266 -7.4031105 -0.13893162 1.9824617 -6.099164 2.377118 9.143356 -5.5457973 -9.611526 2.2900627 -1.4970306 -0.3692969 2.9993753 -0.17461473 2.9736905 -6.931934 -2.9510484 -1.5795134 -3.362665 -3.7512114 4.2137794 -2.438077 10.91774 2.5302668 -3.3853955 -2.2377484 -1.0327828 -1.1791041 5.388104 -0.08601162 2.3602219 -4.4561977 6.6302295 1.950952 -8.584077 -4.8208046 8.130371 -0.26868832 -4.844649 1.3695427 4.0429473 2.3007712 -5.4400263 3.0496824 -1.363208 1.3208396 7.257368 -1.0322315 -1.0811119 -3.678177 -5.22864 -1.6763866 3.6538057 1.9873556 0.041358534 -0.89805263 -0.6575117 -9.17047 1.3761797 3.8977752 1.0170773 -0.1488765 2.2083588 -0.8114919 5.3883615 3.6553264 -0.115881816 5.797549 1.3602059 0.4496436 3.4785068 1.7671566 -5.2215424 2.1062005 1.0364596 -3.1680453 2.0171847 -5.5533094 -5.2997146 -1.3390969 -7.442992 1.7022989 4.881461 -0.24882734 -1.1299133 -0.7921962 1.1433746 6.8822174 0.32202187 -1.3942068 -1.1411445 0.2100222 -2.1253018 0.3438337 0.05707328 -0.0154773 0.563081 -3.2939913 -2.2562253 -0.56513727 0.28946966 -3.0183578 1.7421625 -0.87913704 -5.4665265 3.6299653 2.8221796 6.5614643 3.3447084 -1.1600138 -3.8108616 -0.728791 4.6218534 -3.5010242 0.39870033 -4.563904 -1.422228 -2.8773637 -4.056309 2.045745 -3.901078 -1.8588912 -1.8993118 1.8665265 2.0635006 2.8041482 0.91006315 -1.2806879 1.5412291 6.3434696 9.873745 -3.363303 1.9068084 4.213205 -0.97916335 0.22838569 -5.972931 -5.5791254 -3.9445555 6.3966928 4.8222437 -1.7041081 4.796082 -0.46639287 4.2688146 -1.2565001 4.088696 1.1448107 5.3503537 -3.3447962 1.4094689 -4.87164 1.2271208 0.32513896 1.2046397 4.539847	N-benzoyl-L-phenylalaninol is a member of the class of benzamides resulting from the formal condensation of the carboxy group of benzoic acid with the amino group of L-phenylalaninol. It has a role as a plant metabolite and a fungal metabolite. It is a member of benzamides, a primary alcohol and a secondary carboxamide. It derives from a L-phenylalaninol and a benzoic acid.
3996620	0.9857788 4.7269993 -2.5632017 -2.8525715 -1.1063074 -3.729331 -5.0729036 4.5784945 1.0728884 1.8110669 4.656236 -6.6978674 -0.14267439 7.975212 0.73267543 -3.2524705 3.016793 0.633449 -7.4186583 3.3586726 -4.1282816 -3.0861132 -2.0374672 -5.0343137 -0.028364211 -1.429646 -0.23233315 5.2320123 -1.9006371 -5.2980676 -0.04557642 -1.6510489 1.654034 3.784064 2.2405713 3.126582 2.1954248 3.3634238 0.2250318 0.9035689 -0.7567148 1.6968188 1.430502 -3.5336049 -2.335811 0.45585847 4.163238 -1.940677 0.35954675 1.11689 5.9813128 -0.59080726 2.3592813 5.5654044 -0.9516779 -2.2526238 -0.8961208 -5.887771 -3.3088608 -1.0458267 0.2020663 -1.8203301 -0.46171504 1.4028053 -2.3733861 0.90832156 0.2726624 1.8676047 -0.6724602 2.7321017 0.8036735 -0.85331357 -3.1434593 -1.9712514 -2.9162872 -0.9300735 -3.0545485 3.8096733 5.9465804 4.852465 -0.18862057 -4.3038063 1.3299143 2.6048536 -1.2832872 -0.5418904 0.22061083 1.2663223 4.702192 -4.035287 -2.6461785 -1.6957537 0.15284972 0.49659216 -0.7718241 2.1191587 2.1445653 -0.15425348 -3.0726488 0.85138935 -2.2334092 -3.7097476 -4.359102 -0.19139266 1.481593 -0.46723616 1.7809794 -2.6035442 -0.31797534 2.6210399 -2.0695398 -0.9623069 -3.912688 -1.6905155 5.422885 -1.8503298 2.908233 1.5090339 3.3901749 5.3078017 4.209141 -2.2763267 -5.1706443 -1.3180377 4.3494105 -3.4600406 7.075807 3.938509 0.87147534 2.667085 5.546014 0.76741445 -7.6746216 2.9969406 7.120949 2.1739929 1.1598588 -1.7179565 4.6176586 6.729786 -1.0165405 -1.5824429 -2.5762508 3.4679172 6.95042 -4.359851 -2.009016 4.3820577 -3.3275642 0.514083 3.969421 -1.5616543 -9.547106 0.5939248 -1.3718958 -1.3486807 3.9022567 1.8347995 2.2104692 -4.7278886 -2.260933 -0.9757338 -5.8112373 -2.505901 3.8542702 -6.0695176 7.5314455 3.0834005 -3.540357 -0.18989909 1.4668381 -1.1006467 5.703041 -0.5155304 1.5986283 -1.1630702 2.8761232 1.4649153 0.019829452 0.34613886 4.9488554 -0.551898 -1.8421941 -1.0337918 2.6999874 -2.155311 -4.8513937 3.8874989 -0.7806898 0.31491092 5.9972844 0.017118055 -1.451939 -0.6306721 -3.9019504 -1.4770994 -0.41132087 -1.6878346 -1.0952101 -0.9786003 -0.20238794 -5.2405257 -0.3339466 3.024216 -0.92668635 2.6756313 2.6227872 -3.041104 5.6329284 2.7653465 -0.8988199 4.2623434 2.4273815 4.623309 3.8794308 1.5262681 -1.673454 1.72361 -1.5296775 -2.3444648 0.48969954 -6.2028 -5.81146 -1.0079092 -6.687431 -0.5960821 4.3023505 -2.9162724 1.0174384 -3.7408426 0.66929 6.275667 -0.1701887 -2.6213424 -0.68273216 0.44276014 1.0289168 0.13743204 1.7575195 -0.11365178 1.2638228 -5.0428295 -3.507206 0.033173867 0.7542484 -2.015425 4.663082 2.3565755 -3.656627 0.46114925 3.47092 3.2985847 3.7250824 -1.1612586 -3.6655915 -0.21951199 2.1951418 -3.9443905 1.6444985 -5.722496 0.56760603 -2.088261 -4.2368336 2.6864269 -3.6374328 0.43022412 -1.5764563 0.13557836 0.7188353 2.1468003 3.5416605 -0.37956166 2.4621096 5.9578876 6.3831797 -2.7112672 3.910629 0.9842795 -0.5095958 -1.3157488 -3.3510766 -3.179342 -1.9325333 2.9282734 2.2757344 -2.0755599 2.0846229 -0.87870014 1.0447819 -0.25973558 2.9877238 0.88647914 5.7856145 -4.083528 1.0519183 -4.660778 0.5220872 1.6451302 0.04434678 2.9006028	Nalidixic acid anion is a monocarboxylic acid anion that is the conjugate base of nalidixic acid; major species at pH 7.3. It is a conjugate base of a nalidixic acid.
129320457	3.750898 1.9935411 -1.1376808 -1.3182461 -2.9925258 -0.5219468 -2.9052188 -0.538119 2.0855007 5.3026614 4.7729073 -3.6922884 -1.3856325 7.844511 2.2588391 0.5613886 7.869696 -1.6249474 -4.8211374 3.5551074 -1.4449728 -7.482526 -5.097248 0.9775997 -4.200386 1.9198842 0.2440635 8.1868925 0.22465295 -5.243593 1.9901154 0.5514072 -2.1466422 3.8775806 6.450518 0.31164876 -0.8824008 3.208697 -3.4639392 -0.6336196 -3.2918382 3.483693 9.304474 -1.7712436 -0.34855133 -1.0300204 0.97521996 -1.1600177 -1.0752821 2.9972293 4.5014834 -4.9194217 3.4286625 -0.4631886 1.4575459 4.8752675 -0.32753223 4.310068 -1.2491043 0.48897225 5.0370307 -3.9821994 -2.9412305 7.9863167 -2.9491923 -2.4447894 1.1923484 3.819816 0.25413585 -2.6698284 -3.6372151 0.006861575 -4.6787434 -1.7385038 3.0810883 -2.7099357 -0.60294026 5.5159283 3.5194063 3.652338 -1.6606381 0.014851309 0.26817927 5.197824 1.2417824 -2.8630574 2.361041 -4.396297 6.0025635 -2.322919 2.8055902 0.2784353 -1.6307069 1.327421 -1.0982406 3.7963107 0.19679992 2.5587697 -3.8179615 -2.5350947 0.703272 -7.3111715 -3.7187104 1.3659608 4.0200443 3.178707 -3.6598072 -6.077271 -2.7191377 4.539843 -4.6118293 3.5834782 1.7500793 -1.1210439 4.5257807 -3.4011917 0.692755 -0.9320779 3.5234265 4.6687317 1.9842583 2.1250188 -1.0369644 -1.4233581 5.8288865 -6.9898925 5.255664 1.2407894 -1.5428861 4.7200193 1.7888592 1.4251782 -6.4015718 1.4895977 4.9533677 2.6687472 2.4274263 1.7362887 5.348262 5.9801927 -3.369458 0.21326114 -0.78645825 1.6498681 1.4063511 -4.2041936 -4.1426983 3.018875 -2.6877801 -0.23601985 -3.3306894 -1.1622351 -4.716815 1.5759757 4.011883 -1.8842037 2.5994601 2.6307425 3.3822474 -3.1191328 -2.8467383 1.186573 -3.3192682 -0.83645105 -6.2312994 0.12478226 5.0154033 2.2430222 -5.052126 -2.652152 1.0762308 3.3027172 0.72230756 0.92413986 -2.0279503 -2.0220814 -0.5628298 4.9573507 -0.007858213 1.7037815 -2.120218 3.4017255 -4.1266513 -0.8723545 2.096309 -0.6645367 -4.9998035 1.6413743 1.5877582 1.0913908 4.140642 2.9738715 1.4886621 -3.6472442 2.8696046 -0.26930922 3.0979908 -1.416646 1.7974356 2.5614297 2.1973937 1.2082055 2.2034001 4.565346 1.8034093 2.877936 3.7625008 -1.1167878 2.4284625 3.7754269 0.2892002 0.31673336 -3.1713886 -3.5433612 1.3315836 0.96026087 0.3956006 -1.1578974 -0.17392546 0.26020387 2.7769153 -4.049813 -2.934612 -0.040037245 -0.9610915 -5.0648966 -1.3154027 0.8824852 0.63893884 3.7802017 0.03161852 2.0587173 2.9757164 -2.8291216 1.5050132 1.7160091 1.2272202 -0.24137059 -1.4783436 -6.7907166 -2.9578624 0.34850764 -2.799598 1.5322657 -4.2643056 -1.816029 -0.39705637 4.047176 -2.77522 -3.7959154 0.36205095 0.9613096 -1.4415147 0.6335031 0.876076 4.891035 3.0649416 -2.5236318 1.3807055 -0.017712176 -4.9267116 1.6231207 -4.309672 -1.1566417 -3.3879757 -2.8875082 1.4882157 -0.8904889 2.5593889 -0.80380034 0.36932674 -1.1070225 -2.5112877 5.034593 3.272018 -2.4410043 -0.70931005 1.8724902 -0.7512909 -3.571304 -6.3323746 -1.9042733 0.07055235 1.447282 -0.15730885 -3.7204866 -6.5728807 0.3664676 5.377879 3.047381 2.1987214 -1.329003 7.813135 1.7517929 -2.9103878 -7.741481 1.7245848 -1.7046418 -0.23273304 4.3501945	(2S,3R,6S,9S)-(-)-protoillud-7-ene is a tricyclic sesquiterpene with formula C15H24 which is biosynthesised from farnesyl diphosphate by a diterpene cyclase enzyme from Dictyostelium discoideum. It is a sesquiterpene, a carbotricyclic compound and a polycyclic olefin.
442706	3.2733355 5.1655946 -0.3843542 -3.2214725 -5.547496 -3.2008605 -6.135153 0.6045544 -0.51490486 4.643749 3.02138 -3.6263325 0.30344623 5.915086 -0.64006734 1.11423 5.361508 -0.19434904 -5.4496384 4.040674 -4.9016914 -1.2306389 -5.053186 -5.68807 -6.3365626 -0.93322057 0.97081435 11.137017 -2.9691346 -2.457396 2.187965 -1.062616 -1.3805645 4.9645452 5.588967 0.8088322 2.451689 2.0026042 -3.0515828 0.8493683 -2.7910292 1.6794411 3.8020582 -1.3014511 -2.0942202 -3.7165313 3.9262564 -2.703233 -0.5725949 2.1315403 6.0861983 -1.2994825 2.429203 -0.373909 0.9531046 2.597454 2.0150692 0.9199461 -1.6171074 -2.497366 2.0619662 -7.2576694 -0.5865809 9.295734 0.09335483 -0.33651665 1.8474092 0.8094773 1.7204531 1.347692 -2.117616 4.1703687 -3.8471382 -0.1735784 -0.4091401 -1.2233202 -2.436583 6.9070535 4.0226254 4.229388 -2.660783 -0.46055862 1.5590273 4.2352886 2.754002 -5.5987315 4.0147567 0.1498813 11.579408 -4.3879843 -2.362039 -2.748695 -0.525674 1.6533426 -2.738001 5.2312064 -0.5380558 1.3642521 -1.995935 1.3056741 2.3990622 -3.7181637 -3.7769954 -1.0128417 0.80419266 0.57938385 -2.8278408 -0.6437005 -2.4640884 5.282579 -1.3928428 -2.7332006 -3.1340742 -1.1627207 4.4327865 -2.2745707 -2.1218169 2.2679229 3.8675797 2.8700078 0.40737182 0.6092265 -2.6027775 0.5823112 2.216444 -6.6575484 7.3543916 5.71133 0.017007027 5.703791 4.9534087 -0.28544578 -8.691982 3.8977408 5.845963 1.9844797 1.4963952 3.4927862 5.763159 1.8715614 -3.47145 0.2536071 -0.72774744 2.4496262 3.682642 -8.218121 -2.9449873 5.1823936 -3.5165403 2.3792014 -0.67423934 -3.0705712 -6.016631 3.0317736 0.54666924 -0.26967257 1.7137384 5.011215 4.936856 -2.306513 -4.798556 0.6210792 -4.7240715 -4.72238 -4.5937614 -2.6084414 9.05986 3.2339647 -2.9470043 -0.9787029 -0.62209344 3.7130601 2.9756346 0.5971831 -1.2842724 -2.4073355 1.5587234 6.480847 -4.45605 -0.48744544 1.9030322 0.89300555 -3.5973866 0.6108825 3.0478697 -1.3231127 -0.70586956 3.6441998 -0.33775437 3.6613936 4.2653837 3.3892825 3.0298073 -3.0509055 1.6487287 1.2485821 2.1928866 -0.86842895 1.3724347 3.5409636 2.0247679 -0.9271936 2.328966 4.283538 1.3926995 2.2356753 2.4346454 -1.3859277 1.7624637 4.008987 3.4597063 -2.3641407 -0.7719062 0.16661553 -0.1908547 3.6685336 -0.95342875 -0.66015357 0.92254746 1.5368072 4.1450233 -4.2468386 -1.8616847 -0.8504737 -5.34482 -3.2401996 -0.6711195 0.9399544 -1.3093987 1.8906715 2.432984 2.6639004 2.0153751 -2.2220688 3.4164662 1.9704385 1.9287581 0.7105935 -1.1664677 -2.9285092 -2.008419 -0.9647968 -1.1911203 -0.18521631 -0.008902587 -0.38583845 -0.26944783 1.5130173 -3.222478 -2.2198453 4.1948795 4.0248795 3.3376787 0.99124634 -2.2493424 1.8151153 2.621145 -3.8605235 -0.11216889 0.5779412 -2.5538056 1.2904292 -3.5104897 -0.90660304 -2.6549876 -0.8010006 -0.49924982 -0.88697076 2.4978952 1.0850705 0.2544003 -2.3250592 -1.7373803 4.0187488 7.602319 -3.2567368 -1.8767135 -1.2942963 -3.1772897 -2.892249 -8.210867 -0.01992397 -5.7272873 1.8092724 3.1799874 -3.3262365 -2.8122034 -1.7925317 2.6510055 1.7339523 3.0326865 1.1552018 8.797951 -3.8326404 0.11937851 -8.65873 -0.24778092 0.45591652 0.19561586 3.7758226	Amabiline is a carboxylic ester obtained by formal condensation of the carboxy group of (2S,3S)-2,3-dihydroxy-2-isopropylbutanoic acid with the hydroxy group of (7aS)-2,3,5,7a-tetrahydropyrrolizin-7-ylmethanol. It has a role as a plant metabolite. It is a member of pyrrolizines, a butyrate ester, a carboxylic ester, a secondary alcohol, a tertiary alcohol and a pyrrolizidine alkaloid.
440152	-2.8947577 7.42755 0.6173108 -0.6672248 0.83630383 -13.307544 -1.7839136 0.8784242 3.4168766 2.1500604 -0.12500092 -4.2880106 -2.926224 7.604334 4.401612 -0.70076877 5.3485475 -1.6731384 -15.337251 7.529534 -4.8512278 -8.016968 -2.804738 -4.989897 -4.297574 0.8468902 1.1040654 5.9990425 -0.31477147 -4.348828 -1.8412653 -1.8363764 3.6462016 4.609625 8.532919 1.9942878 -0.065693304 6.2648287 0.44618177 2.706313 -6.3383703 1.8120466 0.24589759 -1.5661047 -3.891052 -1.2575846 3.2832026 2.9996638 -1.4403332 11.396893 6.4373693 -0.09588502 6.7630706 1.089637 5.8582983 -1.4846573 -3.7584085 0.615541 -4.333094 -0.67308044 0.8764974 -3.4324307 0.26648748 2.757112 -5.197282 2.3819623 -0.99438363 2.352667 -1.4429464 -2.922696 -0.19369836 4.8760214 -4.939679 1.6173165 -0.13240197 -2.7747674 -9.738448 7.568867 2.166184 6.1569023 -1.4348102 -4.845334 -1.4892807 2.4616268 -0.41690648 -0.672866 6.191656 -0.48101503 5.406595 -2.3277857 -0.7607491 -2.9999247 -0.80069494 2.274161 0.38696152 -0.8252101 3.7447696 1.9943432 -4.7712193 -3.4448228 1.56826 -2.2190597 -9.815252 -2.6467628 6.978487 0.859325 1.7690187 -2.4397886 1.3622015 2.227596 -3.0962307 -1.2142963 -0.42258713 -1.7732685 9.336274 -7.0062923 2.966976 4.114131 5.4937277 7.1214247 5.10446 -0.5728962 -8.353692 -2.2277002 5.7891245 -11.457383 8.626037 6.5387526 -4.7153115 6.296989 5.044381 1.6039237 -8.793402 6.951889 14.356254 3.6831875 0.63097596 -6.9806156 7.2860956 10.429966 -5.5354977 0.8839916 1.4599073 3.5155213 15.271544 -5.744344 -3.916624 5.6499543 -9.439572 3.2711122 9.539443 0.2055488 -12.356617 2.0437224 -0.765053 2.0803413 11.851519 2.9796114 10.061579 -7.4778 -9.011619 2.3395138 -4.4620557 -3.4483063 4.014651 -4.1230626 16.72183 4.860619 -5.7086415 -1.6048218 2.0645568 5.0947423 6.5023413 -0.69499874 1.9312932 -0.64596033 5.1445637 5.296949 -3.9850457 -1.0772898 2.014477 -1.0060211 -6.5739727 -0.8415161 3.6664972 -3.670855 -2.3214462 -1.4268633 -0.43238512 -0.7519731 8.999426 2.5014343 1.6101475 1.1427104 -2.7823672 3.2326462 4.1661687 1.2334317 -1.1305053 -0.8945808 1.1832792 -6.9498153 4.716798 5.1924005 1.6994282 1.3821654 0.71048295 0.39228818 5.2434607 6.9968667 0.6983977 4.5737524 -2.1461895 -1.4708359 1.9083608 3.4176145 -4.0935917 1.7521118 2.0906987 -5.4404793 0.25845864 -4.4240127 -3.1265461 2.681925 -6.1346135 -4.1256247 -1.5966206 -0.339348 4.060449 -1.1212219 2.6460376 4.434501 2.2247734 0.70820636 -2.9292078 0.2111926 5.32106 -0.360871 -4.0568624 -2.177257 -1.3445697 -4.0484004 -3.5967972 -0.50269777 3.8395154 -1.3572583 0.8797743 -2.051284 -2.7568102 0.8014548 2.979635 4.2321577 -3.1970558 2.2136486 0.20832703 4.568382 2.0615795 -10.129928 -1.4959205 -0.65094256 -3.7137063 -3.9266198 -2.1125474 1.3975469 -3.1440983 -1.330107 2.6291387 2.0488417 3.8169153 0.86757 1.145077 -0.11059344 0.63092065 7.109798 11.664393 4.104837 1.4121897 -1.195874 2.5145395 0.0374036 -2.6847281 -6.272912 -3.4474702 2.847852 5.675818 -6.169461 0.8686619 -3.3511853 7.158851 0.4986584 3.5471094 -1.616375 11.709973 -1.9857521 1.967849 -7.154907 0.8599316 -2.0943918 5.500997 3.4864001	1D-1-O-(indol-3-yl)acetyl-myo-inositol is a cyclitol ester that is 1D-myo-inositol bearing a indol-3-acetyl substituent at position 1. It is a member of indoles, a cyclitol ester and an indoleacetic acid ester conjugate. It derives from a myo-inositol.
10101210	7.1364307 8.61188 2.2358646 -4.936514 -9.698996 -15.738223 -4.0022783 -1.1011868 7.796104 12.496247 10.468508 -11.356858 -6.4931717 17.046146 5.2546883 -2.1545262 19.116964 -7.573449 -25.287792 9.847588 -9.936046 -20.492105 -13.001706 -4.9355717 -18.151314 3.1706243 3.3994277 23.975788 -1.8175081 -10.24547 4.6844196 0.73262393 -2.398716 13.852854 22.690428 0.6422719 -2.7712822 9.771643 -5.818535 0.9730925 -11.852451 5.5994 13.021821 -5.710289 -6.964244 -2.5541964 2.418978 4.265047 -2.4745598 17.115042 11.721113 -7.0617504 10.90279 0.8311731 11.301888 12.146625 -1.6090627 13.794769 -4.330818 -4.8249197 11.367513 -16.212698 0.5687413 21.733656 -7.939306 -3.9445257 8.793522 5.4116035 3.6736937 -8.350585 -7.738393 7.7939897 -15.982549 2.4565563 4.373112 -5.668491 -11.425403 18.527992 4.858066 8.26828 -9.233984 -3.5406222 -2.514868 12.843496 6.095901 -10.529254 9.9812565 -3.1839273 20.6281 -5.677964 4.0679393 -5.3434 -4.6206064 3.9670432 -1.5352514 7.278605 5.065439 8.760892 -6.2098155 -3.732814 7.8492556 -9.875581 -12.89765 0.4239347 10.268958 7.661278 -11.185178 -6.9660263 -3.0997944 14.826957 -14.015972 4.8283663 2.4879398 -4.417476 14.507553 -9.957186 -4.0715246 2.4084806 11.924357 15.006231 7.356313 6.973587 -10.071772 -3.049069 10.277288 -24.679146 20.444569 11.260923 -9.901479 14.938661 3.94348 2.236835 -17.47225 10.470974 20.191383 4.53677 5.879784 4.299924 21.584127 13.169247 -14.551924 -0.9581758 3.3863218 8.197413 14.757444 -16.713661 -13.082544 14.21976 -12.002051 0.40359563 -2.919475 -1.3499967 -15.371316 7.8673444 7.003127 2.1223156 11.510459 12.992525 20.561266 -7.3305535 -15.182771 4.308066 -9.748721 -8.220947 -12.473854 1.2623972 28.008177 8.323865 -13.470743 -3.971898 5.914122 18.208754 3.4280763 1.3637247 -6.7367783 -4.392849 7.672906 18.588781 -7.867154 -2.8804126 -8.168354 5.3790045 -14.814435 1.8553319 6.000014 -1.2146513 -3.187357 -2.1190867 6.142375 4.2882943 11.533383 10.270097 6.2259917 -6.1710052 10.213838 6.2440033 9.825221 -0.8130381 3.3629367 6.2972183 4.092706 4.6848793 9.556228 15.585483 6.297935 4.9637737 4.9204006 0.62270397 6.2828336 9.943179 5.294988 -4.9545016 -12.535085 -9.625886 -1.4243973 8.869007 -1.3600564 -2.6398635 6.464938 1.6574152 5.1251483 -7.5683017 -5.5498495 5.061385 -4.9739556 -14.749018 -10.57843 7.331079 3.415506 13.467011 1.8033347 4.315688 4.3340087 -1.268144 3.3282206 2.8329413 11.2330475 -0.3622054 -11.205254 -15.458745 -7.9732227 2.0644531 -3.9220793 0.37160733 -0.055410407 1.9253582 -3.8933926 1.5469562 -8.312774 -6.1633115 5.3839264 5.510747 -4.849956 6.1705995 2.125485 12.510312 3.8463 -11.423101 -0.9953232 5.7340574 -10.913282 0.19585344 -4.768652 -0.8791282 -2.699336 -5.6285577 6.7345223 1.3365738 13.020742 -4.976556 1.4645326 -5.055808 -5.7185946 10.666722 18.825916 6.550047 -5.030167 -2.1207201 0.49392325 -3.528253 -12.968355 -4.8236666 -2.5543985 1.5906607 7.6330905 -11.066625 -17.108164 -4.0133076 18.75083 8.044457 11.147851 -3.6530342 27.495901 -2.0154188 -5.243702 -25.646202 -1.1108153 -2.0067909 7.1958966 8.575934	Cumingianoside B is a triterpenoid saponin that is 13,30-cyclodammarane-3,7,23,24,25-pentol esterified to the corresponding acetate at position 3 and attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin, a beta-D-glucoside and a secondary alcohol.
5283632	8.945639 8.177934 -0.96411866 -10.10917 -4.035168 -9.72192 -9.389375 3.805744 -3.9035995 12.972602 10.982616 -13.967609 1.2579032 8.672911 0.8123183 -2.6001854 8.037428 1.5490386 -15.109815 5.6069574 -12.623097 -10.15111 -9.236521 -12.89668 -12.539462 8.650973 1.879198 25.762085 -7.072896 -10.823982 2.6685724 -2.0045035 -4.7769814 10.843516 19.141254 5.132685 -6.5852666 15.42368 -9.541155 7.1117306 -5.204032 -6.5028577 10.890284 -2.3838978 -10.840534 -4.589831 2.1263494 0.89290965 -2.2297733 11.6673765 12.017276 -0.95674574 11.73482 2.9671671 6.151237 -1.2605813 3.0965517 4.707053 -1.0753199 -3.384936 4.046476 -18.340857 -2.426859 23.132442 1.1607548 -0.5787742 2.536956 2.4878473 6.7430224 -7.0281014 -5.0186553 2.1017504 -10.625678 3.3029468 2.0364645 -4.730936 -4.4282627 15.829455 6.1055803 6.8154187 -9.327349 -0.5305022 0.44057488 15.211263 5.021937 -8.688041 7.2321587 -2.4327335 25.242258 -12.21895 5.4646463 3.4118567 3.3478656 0.5187987 -2.500866 5.1710076 -1.4739144 1.853155 0.359832 5.526295 4.257049 -5.553289 -12.841079 0.34364137 -3.7179675 9.764036 -7.5477486 -7.7864156 -2.7603352 16.10914 -13.301898 5.7505226 -4.9851756 -1.612357 4.954651 -5.3157263 -2.7506108 4.5110526 11.270199 16.889357 15.00285 6.8316765 -5.8808575 -1.7438611 11.078148 -26.57468 17.061777 15.55599 -5.0008016 14.486181 17.856203 -6.4630294 -13.018865 5.2441316 12.928747 -1.1672404 8.526368 7.329202 20.089277 6.9954925 -13.27297 2.5142877 0.7614304 9.271157 9.233746 -21.187498 -9.625318 13.647854 -13.345682 1.5256895 -3.0910304 -4.79021 -13.409551 5.980474 1.2389861 -0.5482215 8.2326765 14.086665 19.713995 -3.9453046 -16.638824 4.983078 -11.031119 -12.204219 -4.847069 -1.1259542 11.025441 10.862218 -8.846579 4.1405234 2.1006076 12.494147 -1.726745 4.963051 -5.0173755 -4.4908395 10.98633 14.1826725 -15.204699 -11.089306 -0.04709713 9.522045 -9.736664 0.5476493 12.884776 5.0083656 -3.9466193 1.069597 8.097277 13.544163 8.276919 19.573257 2.7122006 -7.8070507 3.069062 2.46363 8.5240135 7.55199 7.849659 6.4740767 -1.1155168 -0.37546927 10.635763 10.622805 6.550844 -0.4022867 4.435685 -0.8230845 2.6729448 6.1572556 -4.2956543 -4.0099754 -1.9085227 -15.424973 1.4670374 1.4843621 -3.361003 -6.6329584 6.385183 -3.0067518 1.6946334 0.46031657 -9.859344 4.567229 -16.48658 -4.1189513 -9.326945 1.850121 -6.5951433 14.185607 1.4203632 0.7083959 0.5893806 -7.2176585 5.526283 3.8616238 14.838009 0.1833949 -3.9316642 -8.47342 -8.790138 -2.8996558 0.99539596 -0.24327582 -2.9147406 4.1330934 0.31731254 2.9562466 -6.9660907 2.0744052 8.720519 0.42946982 -3.1055307 4.468216 1.4560105 4.0798287 12.111513 -9.592754 -5.157859 -0.21071005 -3.8120003 -2.0301468 -6.9279737 -3.616684 0.054083556 -2.173795 2.767089 -8.401333 12.249715 -3.8986173 -6.6592875 -7.369864 -4.2040095 9.373049 8.317667 6.950177 -3.6869745 -4.2545514 5.9446907 -12.266994 -16.52921 -2.243375 -3.4789772 0.47582403 9.594038 -2.8812747 -10.207302 -4.267748 15.579914 10.3820305 10.252402 2.7708797 17.626312 -2.2652106 -1.3242989 -17.475615 5.5155973 -2.9582808 3.3279946 8.779861	Cholesteryl oleate is the (Z)-stereoisomer of cholesteryl octadec-9-enoate. It has a role as a mouse metabolite. It derives from an oleic acid.
139291701	4.931684 13.511553 -9.636177 -10.45476 -8.068003 -3.5233 -16.276712 3.4230742 -6.2048907 6.8713064 11.828893 -18.422663 8.5737 30.397182 8.356499 -9.141203 17.203346 -0.6716398 -19.103334 8.171946 -4.0934024 -6.2544312 0.43391505 -13.377069 -7.8243527 2.3727531 -1.689197 16.56832 -8.427061 -6.195118 -4.1071734 1.2465094 4.961751 13.515357 5.8735876 8.826259 -0.22104141 12.137311 2.6081934 2.411557 0.4001202 -5.4789987 -1.5251191 -15.601049 -1.2787666 -6.060181 8.013761 -11.030643 -0.86471224 8.044643 11.237237 -4.230279 8.578117 15.306085 4.717999 8.459093 -1.5797075 -6.031846 -4.7212815 -0.78729963 2.4529698 -7.88766 -9.589378 10.218868 -2.781215 -0.280584 -0.2540612 9.447418 2.045473 0.40652692 11.756392 3.9420035 -14.024421 -4.8942165 -5.455891 -2.9184856 -11.216226 14.375064 20.365618 16.591196 2.619655 -8.318812 2.1953182 8.8502445 4.6654143 -0.087144434 -3.8714364 0.18816444 11.716501 -9.618505 -12.751541 -0.12040812 6.0357795 -1.8998041 -1.0930917 6.7698913 6.6648526 0.68012506 -5.45011 4.8361864 6.2766843 -23.69036 -14.854958 -6.8973775 -4.0637116 3.0927212 6.5802608 -9.120158 5.6639547 2.5396383 -4.1475835 2.5881016 -15.094806 -6.6196327 1.6480908 -3.4835987 2.3356583 -5.3522983 3.8530328 13.416631 13.544748 -6.804693 -5.614672 -6.577533 7.153509 -14.571613 13.604614 0.29499927 -5.589107 6.4726467 8.55361 -11.820543 -14.360967 -3.5275667 18.900995 6.8086734 1.7464826 1.2369401 17.587809 12.668483 -12.522297 -3.9223983 -7.1173534 7.602819 10.636942 -16.340925 -4.566252 3.763448 -14.622699 6.2855268 2.7290437 -5.8696704 -32.094475 4.7810063 -5.116366 -1.993099 7.4153905 12.930534 7.857022 -13.734753 -3.7106247 8.044314 -2.030085 -9.3555155 10.590622 -2.621888 6.3459306 11.212659 3.47828 1.3645824 -3.64667 2.0793452 5.9934053 -3.2523358 5.491341 -4.5579987 12.946877 3.9409368 -0.07662 5.9830446 11.608065 -2.7307196 -8.511278 -9.842644 12.548388 -8.384751 -24.838976 10.65035 6.720936 5.340235 19.755478 9.065053 0.121177346 -5.2353096 -6.68331 -1.1639807 6.9972386 -9.361087 5.5779076 -4.318657 -4.8115954 -7.812076 5.909747 4.2861247 -12.176439 -3.7509787 -1.3338202 -8.435339 11.025813 6.539991 -3.039722 22.201534 9.25752 0.3277288 14.4098835 -1.566522 0.3767405 4.3114314 4.8392987 1.097366 4.2300434 -8.67969 -12.915313 3.9524877 -19.513002 -0.43985575 14.364714 -11.448101 4.120694 -11.630641 6.4950333 15.2132225 5.8997574 -21.45639 7.186862 3.1874862 7.587544 -0.08029258 4.5973496 -2.4949567 5.7984085 -4.0933185 -5.528169 -3.8164065 -4.735852 -5.8834333 5.9850917 2.6372669 -3.0688255 2.3821692 4.8721914 10.843755 3.780869 2.1972837 -2.2602036 0.7198193 14.278314 -6.128544 1.0798651 -17.808893 1.2554089 -11.18011 -9.241968 4.66765 -11.594329 10.886847 3.7803872 -0.19090287 -3.0680354 4.611139 -5.3955755 5.1490364 13.012253 15.081484 5.273555 -8.800045 6.1502852 14.616337 3.5026948 -9.570841 -19.926493 -4.6284633 -11.530178 5.665293 7.1054115 -4.4055767 3.379021 -3.3172681 10.011271 -7.889785 5.783978 3.012876 13.355554 -5.3423786 3.0814338 -8.789447 5.9431167 7.0340676 1.836676 8.085855	Magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester is a magnesium porphyrin, a methyl ester and a dicarboxylic acid monoester. It derives from a magnesium protoporphyrin 13-monomethyl ester. It is a conjugate acid of a magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester(1-).
44237126	5.2275515 21.130503 3.0845556 -6.5498767 5.2321706 -26.979172 -2.6918657 14.223852 6.2595563 12.242444 14.034677 -15.464379 -1.4472678 10.131126 5.4367466 -7.1704984 7.253982 -2.958087 -34.64739 15.724583 -21.30116 -18.631685 -19.4144 -15.714857 -17.450663 5.19663 5.121893 18.41344 -6.970771 -14.138328 0.8759702 -0.44735748 2.0208602 16.15847 20.116165 7.8321137 4.00382 16.630323 -1.1251761 3.3187108 -11.86345 1.4612919 -5.7317977 -8.114548 -19.636528 -0.52694356 7.7022004 0.6937956 -1.6482681 11.240654 20.383173 -0.44237137 11.292396 11.033796 17.844416 -3.9749525 3.8372514 -0.015185863 -8.707336 -13.998795 3.7732792 -12.9362335 13.535664 17.420376 -6.7150455 -0.593596 7.9138017 3.278354 4.230218 3.9291782 0.19302586 9.816959 -22.36014 8.174371 -1.1694053 2.2367191 -18.918514 9.044386 6.519237 8.34939 -8.507071 -7.9830422 -1.5490122 9.492868 2.3943353 -4.5483 12.524174 6.5605416 17.668228 -10.164323 -5.342646 -3.5035136 5.8018107 4.0374207 -6.169685 2.0720031 13.639962 -1.4264004 3.685775 3.113538 10.133365 8.285042 -11.799758 -2.7218726 1.0337995 -4.0908775 -1.0671288 1.4278393 5.586074 21.15775 -18.078373 -7.021256 -12.155647 -2.092058 13.53723 -3.4976184 -2.8706753 3.1025648 12.776439 13.804921 15.88558 0.03368926 -25.69217 0.33517727 10.376472 -20.941975 29.431566 16.222813 -4.3392925 18.970505 14.399163 1.8243889 -19.330956 19.725555 26.743568 -0.22910872 6.3628187 0.358993 28.08899 16.247005 -2.524325 -6.2086644 3.1968002 16.967339 27.559155 -23.939112 -6.780362 24.980621 -23.442635 3.6140532 15.149977 -0.6007259 -25.436163 5.642431 -6.166269 4.3580437 19.599829 20.771446 23.031704 -12.512992 -13.494497 1.2085495 -22.191727 -10.599407 7.0510993 -11.144493 31.954128 10.683849 -15.446821 -3.5755723 4.9009557 13.356718 12.665995 -6.1228538 0.3649851 -7.6252623 24.860235 11.813768 -3.8251147 -6.380705 2.0254312 -2.9467092 -7.3669662 -0.675115 15.97095 1.9435853 -2.2474828 -3.273403 3.2938685 -0.082417674 16.355078 12.10289 4.063898 -6.7148433 -3.8447635 7.0894876 3.5390987 -3.3213372 -2.9987714 -2.4136016 -6.7129354 -9.499273 12.422473 16.533432 2.421468 3.8283005 2.99218 -3.2744615 13.132023 13.578413 6.8161182 2.9989197 -1.42114 5.0628896 0.2843064 13.508828 -6.3546033 8.608506 12.131458 -1.3655717 -4.134959 -9.7027645 -7.3385873 8.669727 -17.242367 -10.678107 -6.1907406 3.6300187 0.8252477 -0.5735737 0.65684426 13.620615 -7.4418464 -4.9424047 1.271521 1.2775555 16.607283 -3.7921329 -4.1846375 -6.2185693 4.7796197 2.2615254 -0.3748841 -5.2629633 13.467502 -2.2454026 -0.13606822 -9.143704 -4.534066 -2.0101423 14.425804 8.624603 4.716193 1.7190996 -3.591815 7.5565977 3.8455746 -19.774416 -4.288438 0.038155444 -2.7909667 -8.860888 -4.986851 -1.786487 6.2208056 -2.7628312 9.519595 3.5960655 9.180732 -6.9635863 1.6505436 4.7478886 10.479649 -2.6832802 24.141317 5.051653 -2.410762 -12.318818 -0.80894303 1.833655 0.8741799 -5.791588 -7.985605 2.6669722 13.9148445 -10.729895 -1.3830191 -5.4649167 9.705431 -5.4280863 15.0676985 -4.419192 16.288948 -8.935633 0.1386977 -19.027075 -3.9412475 8.202589 6.8415914 6.688439	(R)-2-hydroxy-4-methylpentanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxy-4-methylpentanoic acid. It is a hydroxy fatty acyl-CoA, a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It derives from a (R)-2-hydroxy-4-methylpentanoic acid. It is a conjugate acid of a (R)-2-hydroxy-4-methylpentanoyl-CoA(4-).
25244842	4.0991936 11.019885 4.7080083 -9.98779 3.5726852 -16.913599 -2.2647684 10.090378 -2.2737787 7.3731046 8.1245165 -14.600846 -3.9833372 -2.6192873 -0.8852316 -7.3412223 -0.5171292 2.392375 -21.990076 6.163535 -13.774324 -15.093168 -5.4013977 -18.746859 -8.420667 9.142981 3.1797004 13.135336 -8.453948 -10.684735 1.833724 -8.663846 -2.22965 12.288268 16.246904 8.56161 -7.5580697 22.753498 -3.4595425 10.114241 -10.259042 -7.5464506 -1.957413 -2.7438037 -15.777534 0.37006915 -2.3645408 6.714376 -1.8274599 17.26901 14.988504 3.4689941 12.395436 7.444 13.58865 -9.683835 2.5838788 2.4036593 -3.2273552 -6.4684434 1.4969348 -18.58703 5.33512 18.6389 6.110502 2.2238243 3.075398 -1.4577031 4.734131 -4.6487756 -0.29542354 1.2573597 -13.547037 10.26885 -3.9510326 -1.006506 -10.735834 11.960757 1.7925612 4.1764264 -14.823261 -7.1972528 -2.1094675 8.77047 5.4942226 -4.5400662 11.208384 6.840087 20.767977 -6.988996 2.0698438 8.297248 5.530984 0.44378993 -1.5430841 -0.6252259 7.803104 -0.40895903 7.0391498 6.8596315 12.532336 7.068328 -13.621905 -3.8188229 -8.02359 6.1691504 -0.8025031 1.9912932 4.716963 15.998276 -12.570583 6.326704 -9.459016 -1.2152442 9.924485 -3.901498 -3.685343 7.1611266 12.997744 13.72538 19.34628 5.476707 -17.760801 -2.8044784 7.496631 -24.49411 18.271694 19.109718 -4.1335654 11.8426485 16.695448 -5.1186123 -12.653853 14.669807 18.366264 -2.7761006 8.415158 1.7237104 25.441431 4.290933 -11.415293 0.09669721 -0.5747975 9.708227 24.998085 -23.188002 -6.659745 21.687021 -14.749368 3.9895205 8.745951 2.012508 -15.277444 3.898251 -5.791286 7.3412204 17.72672 19.448227 26.968565 -2.5842772 -20.67797 4.0923147 -12.909403 -10.751536 12.031618 -2.706498 21.65423 13.826663 -13.9851675 8.991978 9.017517 19.192005 3.031445 0.11549267 -5.3881783 -1.318927 24.645527 14.199666 -13.983153 -19.986319 -2.022237 2.8368921 -11.946112 1.5926561 9.538927 3.6963649 -2.6555574 -1.4478285 10.512764 12.092878 6.9435353 21.184591 -2.4984345 2.814516 -2.4589176 4.0366683 3.9439487 8.398702 4.2910285 2.542445 -10.864795 -4.2301197 8.554777 12.482487 6.056632 -8.417785 1.1237638 1.8583387 3.6008334 8.586392 -2.897767 -3.2785952 3.0720582 -11.085468 -3.9714456 1.8916752 -10.627415 -2.356508 14.393834 -6.9829674 -6.4387293 7.190534 -6.620185 11.124752 -25.801386 -2.9803588 -10.42657 3.4080195 -7.5522275 11.129082 -0.059999064 5.748419 -6.1067924 -6.592753 2.5689535 0.5677317 20.37091 -1.6130996 -11.4485855 -2.1129558 -0.7411823 -3.1648617 5.0877247 -6.489935 12.642807 4.9096193 1.9597933 -5.58327 -6.47551 6.9426894 10.739459 1.3240358 -3.9867609 4.7879534 2.2140496 0.036914706 8.586554 -15.551634 -9.8053255 -2.5466359 0.76484424 -10.1113615 1.8740108 -7.61812 10.22105 -1.3194723 2.7710433 -5.9151487 15.412029 -5.913465 -3.7583156 -3.9425604 3.297011 1.5273626 11.19428 17.808311 -6.275186 -12.180805 11.637123 -1.7631433 -6.0081573 -3.6060019 -3.7486603 -1.4579221 15.803292 -0.22820005 1.2643148 -3.928079 11.185588 5.2624254 14.638346 0.5979446 15.880737 -3.9851263 5.304032 -19.635035 3.5073473 -0.15019256 9.1863365 10.488809	Lipid X(2-) is dianion of lipid X arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a 2,3-diacyl-alpha-D-glucosaminyl 1-phosphate. It is a conjugate base of a lipid X.
150856	0.3025989 8.782682 -1.7507778 1.390104 1.7997842 -11.811159 -0.19126378 5.1112947 7.7605476 1.1661127 2.5048952 -6.3978863 -3.3981996 10.556345 0.19085872 -2.0300252 4.448585 -1.4535066 -17.133259 8.946175 -6.341557 -8.703438 -7.76896 -3.5245957 -6.5877757 -0.17943059 0.087011024 4.451878 0.053520083 -4.820791 -0.33236605 0.9083367 4.2125654 5.484719 9.069992 2.0974534 2.753786 5.1963167 -1.071266 -2.4564717 -4.0956516 3.100533 -1.0158927 -3.2535968 -6.0276065 0.37425858 2.066452 0.83078915 0.8008583 3.925634 7.0546923 -0.9599427 3.8749797 4.091503 5.327366 -2.6120608 -1.8371602 -2.4956121 -5.008684 -2.7947683 1.7730196 -1.930902 3.4153416 4.6236243 -3.9279964 1.7814602 1.2164892 3.806406 2.106188 -0.9186466 1.218673 2.9099505 -5.613903 2.395872 -0.6863463 -1.8237648 -6.6350384 7.2931104 3.5158808 3.436617 -1.7597773 -6.6168942 0.04583855 2.2937357 -1.2226771 -1.8858702 7.399432 3.1310124 6.4076805 -4.681251 -3.537116 -2.1721852 2.1328022 0.73287314 -2.6657448 0.24662775 6.145753 -1.0447648 -0.063353345 -0.35747725 2.88384 0.73695576 -9.5413885 -1.3886291 4.449761 0.19553187 3.0728097 0.60833085 0.8099084 5.4113283 -5.07552 -0.59761214 0.5233665 -1.19259 7.5312514 -4.5675926 -1.0654043 0.095880195 5.9551086 5.6378665 7.575249 -1.0531597 -12.805413 -2.2295957 4.6218276 -8.096343 11.697627 5.5332613 -2.4969044 7.041996 4.6012893 1.7552681 -9.975053 8.862896 16.78945 2.2608032 7.277601 -0.6523748 8.776636 9.914778 0.43035758 -1.3060577 2.2712255 5.0355864 13.813316 -4.5893197 -4.0737996 11.190516 -8.054354 1.23248 7.847716 0.83278537 -12.973354 0.5776292 -1.9410568 2.714917 12.047744 6.3021345 7.7729173 -5.192716 -6.569823 -0.05614075 -10.904817 -1.6019545 2.7111151 -6.7592654 17.174135 2.8039825 -6.178752 -2.4998276 3.4360294 2.8449955 8.757668 -4.124709 1.3464109 -2.1600122 8.778317 3.4659872 2.5197074 4.326428 -1.842793 0.42664158 -3.8674257 -1.5371507 5.892106 -3.4360526 0.0072698444 -2.5269172 1.3613641 -3.0292974 7.504242 2.8069906 1.5412936 -1.1319562 -2.2402763 4.7251263 1.952174 -2.356535 -3.919681 0.65672547 -1.2423686 -4.3972816 4.303694 5.820343 3.535015 3.410448 0.22730432 -3.0241363 3.6880767 5.612594 3.295516 2.155468 -2.3631873 2.7433379 1.2547055 3.985348 -1.1339352 3.6694956 1.1291621 -3.7737482 -2.7209592 -6.887779 -3.4118264 2.067355 -4.4513364 -6.991239 -3.7396097 -2.0653746 2.3842194 -3.0026133 0.63011265 4.4902887 0.6854753 2.2189817 -4.203461 -0.77209246 5.81817 0.7899157 -2.6547127 -2.6296082 0.45640093 -5.129374 -5.2026653 0.58687747 5.1978765 -0.82717645 2.287712 -2.1812785 -1.6648932 -1.3718578 4.6325994 4.2253876 0.5654198 1.8647099 -0.6087139 4.973664 0.27146655 -10.607301 -2.2490058 0.13367884 -3.849226 -2.644568 -1.8430988 2.3707306 -1.4039546 -2.9375272 3.5041564 -0.19330129 1.4161499 -1.3999956 3.1557415 2.3159935 2.7443626 -1.5541589 9.738461 6.0774426 1.065463 -5.411216 0.9932759 1.0226908 -0.019881357 -4.3143797 -3.8266733 1.0180573 4.1240063 -6.7549653 -2.3883588 -3.6584208 5.1590075 0.2967576 0.8045109 -4.378245 10.964035 -2.9608014 1.3488117 -6.819085 -2.45442 0.57586545 3.1122417 4.3976793	5-fluorouridine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having 5-fluorouracil as the pyrimidine component. It has a role as a drug metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and an organofluorine compound. It derives from a uridine 5'-monophosphate.
25246266	0.35843116 0.6708158 3.5884843 -3.3844318 3.067039 -1.4189384 -2.272683 3.8834274 -2.463041 3.4027064 4.8175282 -3.020616 1.1655563 -2.17676 -0.0166248 -2.2007813 -3.2137518 2.6611693 -2.3370593 -0.825901 -4.527516 -1.7186428 -4.698601 -6.110574 -0.5281333 5.6111116 0.31362107 3.3608105 -2.9235635 -1.0404688 0.5619806 -5.107538 -0.5254408 1.0737262 2.6206858 1.4157181 -1.2004503 5.569154 -0.11969443 1.7958431 -2.0842953 -8.718231 -1.3546649 -0.26396444 -2.7661042 0.78871727 1.2170542 1.6337607 -1.8110337 4.2693715 4.4873366 -0.13731718 4.5066047 2.1920958 2.3457024 -4.026756 1.2518737 0.4319002 -1.0086843 -0.20058349 -0.045117587 -2.667196 1.2078608 3.517909 3.3304641 0.7150413 -1.6127167 -2.3186293 2.123097 -0.32846493 -0.13326356 -0.08068022 -1.3191681 1.6034101 -1.4992573 -0.017415963 -0.56923735 1.8452129 0.713083 2.6345615 -2.9696262 -1.1790947 0.8482394 2.5490005 -0.09575349 -2.2453384 3.3610375 2.112317 4.7377086 2.1038582 1.8429773 2.8028762 1.7238095 -1.4107953 -1.8209579 -0.65531945 0.07698195 0.39933854 1.5255041 1.5331523 2.1445792 3.1558962 -2.8966634 -1.4512849 -2.1137867 1.2600257 2.1479254 -0.8810391 3.378246 2.690851 -2.4720013 -0.15961777 -2.5836182 2.0946765 3.5745192 -0.36226612 0.27495775 -1.3526214 2.7532685 2.6828775 6.5129323 1.0030129 -4.6340795 -1.0492568 1.2516755 -7.420559 3.536583 3.147754 1.4876077 2.086438 4.709084 -2.0169616 -0.24842864 1.9364998 1.3587681 0.1255999 2.4954824 0.22988789 6.6103344 -0.7321993 -3.2058158 0.8932885 2.9023201 3.6320064 3.4606125 -5.2347736 0.26932114 5.1471624 -4.0716915 1.866743 1.6966621 2.2494686 -3.6970816 -1.3554237 -0.70978117 2.1370544 4.960985 3.3386118 5.3016744 1.5006588 -3.7300086 1.2696544 -2.3839834 -3.6939101 4.596518 -0.44307768 0.8302519 3.4565725 -3.7490218 4.035736 2.4704034 3.623693 -1.1738542 -1.5242397 0.16162434 -1.4135604 4.8203754 1.5090044 -5.707471 -7.911124 1.9748461 1.3504258 -0.6100547 -0.58190936 2.254022 0.49239722 -0.19440612 0.24141201 3.408246 4.079672 1.344704 7.6052594 -3.2600327 1.4992235 -3.8144846 1.6705353 -1.8923094 2.7131155 3.891805 1.5062238 -4.5206766 -1.0428385 3.0499942 2.5978334 -1.1140165 -3.8025696 -0.551826 1.9191351 -0.115497455 2.049388 -3.5101871 0.16411757 1.8288326 -4.8406525 -1.7213167 -1.8584812 -3.7211983 -0.61113685 3.9494622 -2.0814948 0.6390054 2.4151769 -1.8451596 2.5719192 -6.040142 -0.59877354 -1.6472528 -0.18839428 -2.9840214 3.6686268 -2.8408253 0.9803097 -1.6690108 -0.23164934 2.153701 -1.3341485 5.219039 0.37228698 0.19493794 4.095372 1.6111176 0.313201 1.3781865 -1.3918974 2.2288272 -0.0073820874 -1.3643391 0.4677831 -3.3777566 5.04872 2.3095639 0.60632163 1.5950423 2.1284423 0.26218602 -2.8905118 1.437185 -7.6428227 -0.4257909 -0.69578546 2.3568769 -0.6250199 0.4872979 -3.023671 2.5741253 0.15244791 0.45602268 -1.276028 5.1386814 0.97707474 -1.8866799 -0.38692832 0.2960008 0.69544023 2.8996 0.48693827 0.14237677 -1.6255283 0.5227207 -0.5465107 -0.38418573 -2.845871 -4.8435516 -2.0432544 7.039771 -0.11413241 -0.42665848 0.79529715 3.4206872 2.4036334 4.0851727 1.0333385 1.885123 -2.334802 1.4377087 -3.738234 0.890676 -1.3234887 2.9766753 0.5499718	Aminopropylcadaverine(3+) is a triply-charged organic cation obtained by protonation of all three amino groups of aminopropylcadaverine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an aminopropylcadaverine.
115236	-0.534503 2.8835356 -1.1866776 -2.899718 0.8859837 -3.326995 -3.8393974 2.882426 -4.4104023 3.9999926 5.8127112 -6.4710913 1.5299679 4.9906754 3.2072604 -5.412669 1.2513427 0.025260672 -8.933884 4.962784 -5.5026083 -3.5966036 -0.9866388 -6.068078 -0.3685918 1.1073518 -0.20943946 5.7639365 -4.4438176 -5.6819897 -0.72720516 -1.3506688 -1.5646565 6.3639755 1.4934211 4.580149 -1.0271019 7.794761 -1.4490788 0.5450036 -2.3934739 -0.3893926 2.5930238 -2.3071105 -3.9760733 -0.46228188 4.87842 -3.4523427 -0.83881485 5.2389154 4.240491 0.3664143 5.323301 4.3001857 0.22939065 0.41810414 -1.2882327 -3.3034055 -4.613454 -2.3593416 -1.2044082 -2.5595138 1.1989689 5.405415 -1.7847128 1.6758524 -0.42499927 -1.431365 0.41237065 2.9559312 0.15586337 -1.2432673 -3.3214738 0.44851106 -2.1553385 -1.7117747 -3.0270996 5.739068 6.4927154 7.0041275 1.1375158 -1.7337165 0.034990415 1.8573532 0.2742347 -0.5144988 0.8515247 2.0424972 8.258222 -0.92392987 -0.9914271 1.2233335 -0.52188736 1.0031321 0.5934104 3.0379395 3.251151 -0.7442901 -0.15372048 1.4154155 -2.828288 -2.3863816 -6.4446993 -0.14407489 -1.0941608 1.4566115 1.0702285 -4.9213996 -0.02173565 3.7415657 -6.0732665 -2.0488036 -5.358684 -3.0003183 1.6539886 0.059177585 4.1416597 4.227923 -2.2299101 7.212274 4.9339886 -0.13154562 -4.68901 -2.1554973 5.6904535 -7.4563003 7.345348 1.9333729 2.0552537 5.653111 10.224466 -2.330671 -6.831751 6.9444647 5.2895484 2.0012217 2.4920888 -1.3626971 5.507916 4.2584324 -5.9716306 1.2008241 -2.8654966 -0.5115558 7.5408506 -6.6738105 -2.1627107 3.7755039 -4.710733 2.1497688 5.2909284 -4.1727886 -6.091081 -0.11179292 -2.6080103 -0.7667525 4.657343 1.5038638 5.0630193 -3.863646 -5.010546 -0.41735935 -7.1861 -2.2983766 4.385795 -2.7043166 7.5577936 5.7622414 -5.4684596 1.173682 4.085993 3.1280763 5.2901044 2.1728492 0.6330505 -1.5365217 7.5137677 5.577105 -5.3381953 -3.1787367 4.5215564 3.968711 -3.2908921 0.020169199 3.9732969 0.87423253 -4.25833 5.546275 -0.17267692 1.7048085 4.282116 3.908444 0.35730207 0.52810585 -0.5857523 -3.5799098 2.408915 1.9266952 -0.8270629 0.24908888 -1.8839066 -8.672029 2.891372 3.981112 0.25829494 1.1167432 0.8186319 1.6552863 2.9790761 5.619564 -3.3325481 4.416801 3.633099 -0.25593096 3.6636014 1.2988745 -3.7212307 1.2728322 -0.49602932 -2.6084507 -1.8455637 -2.276143 -6.241032 2.3045218 -7.5157075 -1.8355106 3.804966 -0.010592923 1.2803847 -1.6114156 3.3322933 6.2769113 -1.1007439 -3.7797673 0.61786413 3.3473537 2.6024618 -0.34955168 -1.8215795 0.38964346 1.0254161 -0.98063123 -0.763793 -0.035594925 -1.8320316 -1.815563 5.4063854 -0.42609158 -3.63353 1.3712492 1.5738215 2.764235 3.2611296 -1.0070094 -3.2697358 -2.534797 3.3852599 -3.3008797 -0.12301245 -5.740768 2.6174266 -3.276342 -2.9248168 1.8260694 0.16924208 -0.717059 0.35213596 0.32809272 2.0357542 3.7906935 0.5887688 -2.6105223 2.693395 5.382381 8.789541 -3.2626443 0.12512279 0.114336394 3.7625382 -3.0266194 -6.075123 -4.662559 -4.1976953 5.3312993 6.8349133 -2.3062153 7.711031 -1.0727386 5.3153434 0.3576091 5.6272078 -0.40388435 7.116686 -3.408868 1.4573835 -4.617631 1.2261298 3.084942 3.6884685 4.9201107	Alachlor ESA is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of alachlor. It has a role as a marine xenobiotic metabolite. It is an organosulfonic acid, an ether and an aromatic amide.
6337614	5.350505 6.382177 -3.5309298 -2.6684103 -2.441346 -3.091095 -8.754298 1.0882628 -2.425475 2.3405044 4.1349635 -4.6660643 -2.0552104 9.604791 -0.74438167 1.51355 8.766054 2.2900093 -3.8855915 5.675122 -5.303776 1.7239635 -6.359629 -5.7194467 -2.4244106 -0.93563235 -0.06567432 11.592749 -1.7888479 -1.4354306 1.325423 1.5290221 1.3726332 5.0533385 5.7285323 -1.6617254 2.0835211 2.0552683 -2.6218178 -2.7172172 -4.7982078 0.6975071 7.331004 0.11763664 -0.42847914 -2.3615534 5.0404215 -4.6964183 -1.1373187 0.5591219 5.3315253 -1.8147001 1.1358476 -0.9105443 -3.736021 2.4118302 -1.9505664 0.23708141 -4.657974 -0.69440234 2.6669865 -1.5153888 -3.1476004 5.6398196 -1.4106146 0.55216336 -1.4806693 2.0270746 -0.08287057 0.8200274 -2.3904777 2.476855 0.45298123 -2.3669677 2.1323068 -3.793826 -1.1227497 11.037717 7.861206 6.453644 -3.6601982 -4.7026176 0.6462299 6.9163284 1.8601273 -7.407705 3.3485065 -4.199619 12.783087 -7.942237 1.0706469 -4.461024 -4.155701 1.0383558 -4.7643013 5.7381535 -5.846765 -1.366954 -4.873734 0.82550615 -0.45306027 -7.460656 -7.799734 -0.84211147 7.298986 2.193506 -3.4430597 -4.604632 -5.273095 5.601151 -1.9081784 -1.7009377 2.6484454 -0.28831998 10.894546 -7.854909 -0.057144716 1.5134326 6.8576813 5.550722 -0.608669 0.40230408 -4.9312115 0.54470015 7.41688 -7.1861715 8.174539 4.7135534 -0.26796395 4.9276423 3.3523765 1.1434824 -11.587509 4.4730835 9.601396 2.3483372 4.3928227 1.0537165 1.33687 5.886479 -1.8159258 -1.0366163 1.7897849 4.709114 3.3729167 0.54285884 -5.4295664 7.679271 -3.278791 2.0442846 2.3764684 -1.5392747 -5.9660587 0.6166761 -0.35465384 -2.6123245 3.8742428 1.4599624 2.081582 -4.604394 -5.466932 -1.6626635 -9.801435 -2.496929 -4.5641446 -7.272754 10.709532 3.172899 -1.9627051 -4.608468 -5.439674 -1.5317612 5.8753076 -2.1610837 0.13487585 -1.8131164 -2.47698 4.18336 -3.8334749 4.6429186 4.226599 1.878881 -3.9821084 -0.19054787 4.371089 -2.5785203 -0.08889793 1.2296946 -1.1672052 2.9853504 7.261962 -0.04752933 3.4938107 -3.1716177 -5.1609178 1.4821872 2.160537 -2.0672894 0.47293717 3.69105 7.07311 -3.9108844 1.7647898 2.2203941 4.8394957 5.648622 2.670315 -2.8053935 1.1938597 5.2062354 2.4413826 1.6803461 0.12207554 2.4578216 4.966766 1.9756496 2.1366765 -4.8317924 -5.418531 0.06942907 6.986779 -9.15237 -3.2357044 -5.732832 -3.310063 -4.0429873 0.3455309 -5.41857 -0.8788912 0.76749784 -1.4202973 -0.2431457 5.4898415 0.60804474 0.43374842 2.4755144 -0.86929774 2.4699104 1.6122897 -3.1593325 -2.9921412 -10.25966 -7.234099 1.0711012 -5.414875 -2.3103921 2.606112 3.5154116 -4.8682528 -1.6284002 6.163031 5.159488 5.7467856 0.7740855 -3.7151706 3.9582562 5.3976765 -6.8926983 0.3869674 -5.061072 -4.7283716 0.422804 -6.361059 1.3059832 -9.712374 -3.7439196 -2.5899832 -1.0473064 4.077026 5.583077 -0.06278513 -2.3565457 -2.556005 6.9259186 10.102565 -5.443745 -1.4277885 -2.7179503 -6.5033603 -6.004042 -10.245288 -6.217248 -5.230082 3.271469 0.4983865 -6.639391 -3.3529549 -1.8183124 4.471893 0.8817182 -0.7313161 -2.1910243 10.757833 -2.3145723 0.85605156 -8.413052 2.395009 -2.7149606 -1.0477773 6.1301346	Palonosetron is an organic heterotricyclic compound that is an antiemetic used (as its hydrochloride salt) in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a serotonergic antagonist. It is a delta-lactam, an organic heterotricyclic compound and an azabicycloalkane. It is a conjugate base of a palonosetron(1+).
90659194	-1.0059327 1.5594633 0.17990404 -2.1191628 1.5796374 -4.704104 0.43088803 1.8096647 -4.3080764 3.8754346 1.9969736 -5.580586 1.0541338 -0.6425239 1.1570255 -1.1153277 -0.15944818 -0.39732975 -6.3478556 2.3759992 -5.1012115 -3.5407274 -2.133276 -8.005076 -1.4433062 6.117286 0.29322988 5.510997 -2.0148027 -5.2810273 -1.5459474 -1.2725612 -0.5586321 6.0061684 4.3599505 2.8859594 -5.1929126 7.4003944 0.6339108 5.774429 -1.5292401 -4.2898526 -0.56097335 0.68721753 -4.9313912 0.8073525 0.0044234693 0.691503 -1.2733586 3.9585028 2.8770006 0.43976808 2.9895587 3.6768036 4.956767 -1.7452514 1.6249236 1.0605123 -0.15302211 -1.9818002 -2.9668639 -5.6937046 3.0056129 7.63884 -0.96607006 0.72253996 0.44356358 0.25135988 -0.7444088 -0.40226915 1.0162381 1.3026724 -4.6419497 1.7937639 -2.0890336 -1.4806263 -1.3747329 0.016004592 1.061402 0.29275483 -4.225179 0.17490934 -1.0555626 4.3016167 2.0509493 -1.9345691 0.6602348 3.1426907 4.024304 -0.35992783 0.69008076 3.2429624 1.4180198 1.3994223 -0.93846816 -0.32217458 -1.1043627 -1.5530626 2.4000182 2.7085488 2.1867943 2.1106055 -2.0592077 -0.48543206 -2.2641222 0.9125563 -0.9167434 2.8760262 0.115014374 5.878772 -3.3994944 0.3636003 -5.271201 -0.98289275 -1.5998049 -2.041178 0.46487516 2.9886553 2.5967758 5.408535 3.8611293 3.0189638 -2.98949 -1.255556 1.5832427 -5.8953805 6.071739 4.6488714 -1.516619 2.5515573 6.738193 -2.14636 -4.057847 4.6296463 3.1710134 -0.49591196 0.34587264 0.5760643 8.205568 -0.5306169 -4.237649 0.2788545 1.1664809 4.199495 6.3138704 -6.2100415 -1.6806189 4.4505377 -4.445536 1.1374729 0.056440115 -1.1235663 -4.3575516 2.6965852 -1.8550273 -0.83345175 3.861981 3.6845996 6.413985 -1.15278 -6.118502 1.7118696 -3.215189 -3.9463348 2.2861598 -1.1684165 5.154114 6.50413 -2.6195254 2.6074061 0.039709017 3.3063128 0.018358886 1.8393073 -0.12569872 -2.6980233 8.638728 4.354145 -7.417819 -6.767518 2.8438988 -1.2203944 -3.4120193 0.6700323 4.795992 2.2982166 -3.718866 0.18133238 3.2470732 3.800036 4.2389183 6.0910296 -0.05322569 -1.9867189 -1.2765844 1.3195071 1.0702101 2.42015 2.7612886 -0.7354754 -3.4424057 -2.0127852 2.0739403 2.8036134 -0.80648077 -3.8731828 1.9048036 0.950019 0.8746595 0.85767025 -1.6284192 2.118357 3.0244367 -2.864237 4.1985908 0.7570373 -5.352465 0.38970867 4.4700127 -1.765479 -2.050719 2.1711242 -2.6434097 3.6573722 -10.116603 0.0026019628 -1.8018118 1.1685538 -2.6554954 3.153113 1.272421 2.4185305 -4.5235195 -2.2503054 1.0445108 1.7465769 3.860982 -0.5063504 -1.0433693 0.39229637 -0.064417675 1.3011746 1.8003379 -1.2310541 0.18721241 -1.281976 2.236502 -2.4633687 -3.6495245 1.8969246 4.3124013 -0.4343552 -1.3178973 4.046839 -0.5161724 -1.2062036 4.5400114 -5.1526117 -1.9565492 -0.20859554 2.0064528 -3.3855739 -1.6921695 -3.326482 2.1393466 1.5214406 5.1659923 -2.2107837 6.161636 -0.95708114 -2.4427087 -1.4219995 3.1647258 3.3823562 4.0150585 2.2814796 -2.176585 -2.445734 1.2825031 -4.4873476 -3.8802083 -2.0296419 -1.2190636 0.017175823 4.768041 1.2856859 1.5991871 -0.06355935 3.5556905 2.5723271 6.3376245 -0.11566666 2.4909966 -1.9689956 -0.2459283 -4.1984196 2.0926266 1.4432354 5.579029 0.8257722	N,N-dihydroxy-L-tetrahomomethionine is an N,N-dihydroxy-L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxytetrahomomethioninate. It is a conjugate acid of a N,N-dihydroxy-L-tetrahomomethioninate.
442664	-4.032252 8.752602 1.2858572 -2.3592935 0.61138904 -23.19426 -3.9455492 2.472469 9.052703 4.339578 5.153434 -13.016523 -7.6127634 17.885618 10.205492 -1.7737743 10.481194 -5.715195 -30.86637 12.526522 -7.864797 -16.581741 -6.5319505 -9.608208 -4.4516945 2.1712284 1.0031105 12.303483 -1.0112591 -5.611166 1.1937494 -2.4465 8.551188 10.838958 14.593889 3.1294677 -2.1879373 7.578881 3.2612674 -2.6089363 -10.227775 2.3211029 -2.9901402 -6.015287 -0.39502344 -1.5817231 8.017688 0.8007717 1.8138396 23.328682 10.808827 -1.6653153 10.369104 3.8893523 9.188675 2.8764937 -10.888287 1.2869467 -6.131912 -3.4405067 -0.3659265 -8.674628 -0.94423294 4.330464 -3.672892 -1.3309089 4.380877 7.562182 -3.3959496 -2.1104786 4.240427 1.5554051 -5.7254825 3.915594 -1.732849 -9.064621 -17.329254 20.178753 7.0167155 7.2714896 -4.174353 -11.271639 -3.3377745 0.6845869 3.2127519 -1.6391675 7.6159863 -1.1785166 14.580457 -7.119617 -0.5496933 -8.547671 -1.6165723 0.31369007 1.5588 -2.0314176 7.464399 5.001232 -5.4081492 -3.0609384 6.155694 -7.9127755 -18.410028 -2.0451002 14.687072 4.83456 0.051455792 0.7641288 4.8077602 -1.5059291 -10.694854 3.5272563 2.9989355 -3.1194572 19.242363 -12.730769 -3.0098474 0.39519656 11.60857 13.739359 11.499041 2.5037787 -15.253457 -6.2716107 11.339402 -19.153114 14.996478 11.803072 -15.091582 8.118923 2.1537578 5.9342666 -15.249937 10.8908205 27.205439 8.785854 3.254048 -6.559893 14.090297 17.748243 -8.141419 -2.6215131 2.7579646 9.173051 27.182432 -9.297713 -7.286171 12.321689 -17.564857 1.3779008 17.000889 -1.080279 -23.315924 5.4003253 -5.2406173 6.6123104 20.033556 7.7236414 12.047792 -12.248378 -15.358391 2.6695144 -6.290819 -5.303384 13.289584 -5.829542 33.701385 9.726557 -8.614359 -6.2429075 4.027749 10.958221 13.317062 -5.4582906 -0.578133 0.45717263 12.598887 8.390986 -5.2578535 4.9691095 -4.0119953 -1.449313 -16.742428 -3.6885104 4.108816 -5.9403515 -1.0216748 -4.1080074 2.4096994 0.48730385 10.295012 3.309634 0.698209 5.8709235 -8.257037 5.8827085 4.3484597 -1.2435673 -1.0772936 -0.69354 3.8735094 -10.085935 5.7511935 12.414606 3.5097504 -2.2270641 -2.871463 -2.2794106 6.043161 8.140661 0.2132513 5.980364 -5.7871156 -2.6679904 -1.2254059 7.8478937 -1.9079423 6.910367 2.361689 -10.325128 -0.15268412 -12.436062 -5.106898 5.0973945 -8.002416 -10.060394 0.15982333 -3.5443246 5.5371222 -3.3593755 6.8183513 9.663183 5.442278 2.7908888 -7.542393 -0.7201706 6.074622 1.29539 -9.232069 -7.9017043 -3.328902 -11.016062 -8.8122015 -0.5108301 9.975384 0.9361821 3.703288 -5.4955144 -4.1442103 0.1765117 4.2396374 9.568538 -1.2452513 6.219664 2.7213748 5.874567 3.9163344 -18.44839 -4.9645185 -3.5762775 -6.2096605 -8.8008995 -2.1836576 5.653624 -7.442181 -2.6017146 5.051738 4.0309 7.5087585 5.9502835 5.148434 -2.096643 -0.7232675 10.990111 21.521822 10.596793 5.5114074 0.77199906 7.5105467 3.2391007 -8.845022 -9.3971195 -4.493351 5.962582 12.964449 -12.060802 -2.5090196 -4.7521667 16.660927 5.858352 1.8830317 -3.7314248 21.302937 -2.7182503 5.400637 -15.472632 2.8449259 -5.85717 8.500457 6.7323318	Isovitexin 8-C-beta-glucoside is a C-glycosyl compound that is isovitexin in which the hydrogen at position 8 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a trihydroxyflavone and a C-glycosyl compound. It derives from an isovitexin.
448760	-0.20174213 2.654657 1.3352414 -0.7169731 0.027689263 -7.2352676 -0.07297978 -0.38112006 2.7826757 2.4996026 1.0303625 -2.374719 -4.439035 2.5264995 1.6180878 1.1503183 1.3945725 -2.047308 -7.145846 4.1126013 -4.1541977 -5.3650236 -4.342226 -1.4532387 -2.5986385 2.749675 0.91155624 2.1415563 1.5530654 -1.3407536 1.0150567 -1.2326761 0.575548 3.981081 7.7677994 -0.86666334 -2.0375671 3.081978 0.44382143 -0.748616 -4.689949 -1.7017515 -0.43997234 0.97241324 -0.89918077 0.59443885 0.7127402 2.180136 -0.772859 8.144287 3.9761047 -2.4590256 4.7624626 -0.45136276 5.357913 -0.40340307 -2.489687 3.2214863 -2.3630579 0.06677763 2.2072861 -2.376874 -0.0107779205 2.9405785 -3.060422 -0.78614336 0.3672044 2.130704 -0.87277365 -2.6943262 -0.3316467 1.9371108 -3.3533473 0.29065514 0.14332768 -2.4751306 -6.1923394 3.8015685 0.28101757 1.4643959 -3.6951728 -3.3704503 -1.0975364 2.250011 1.0954404 -2.4813147 4.563927 -0.331584 2.602138 -0.13218956 1.1474695 0.3498112 -1.0435303 0.6338082 -2.4109554 -0.56057656 1.6353025 1.4039098 0.08703007 -3.4482045 3.2879555 -0.6636095 -5.3017883 -0.36924157 6.1285863 0.4419203 -0.6674994 0.040287733 0.16835752 0.7991052 -3.5103352 0.8439355 2.6514227 0.8756987 7.2297273 -4.821777 -0.2112171 1.3926048 5.169323 1.8989301 4.3708816 0.6822922 -5.5093365 -1.1939385 2.1169424 -6.166504 6.089116 2.532752 -5.324144 1.6439536 0.45966688 2.7931676 -4.4102 4.26071 7.1658144 1.2619096 3.7861946 -2.2458825 4.77578 4.561837 -1.960855 -0.19926289 2.1726103 1.7609445 6.4830604 0.11046442 -1.6516361 5.5953107 -4.6440625 1.1890491 3.622396 2.9460268 -4.673181 -0.49144745 0.60176665 1.5765958 7.9258995 2.3118186 4.8649344 -1.5597018 -6.1594224 0.67946666 -2.4507105 0.31171158 0.98153114 -2.3805466 8.508774 2.433861 -5.1410456 0.17641553 2.1881828 3.9618306 2.1285625 -1.2721025 -0.020029638 0.31141454 3.0276945 4.19606 0.36301196 -0.3400091 -3.5264401 1.3211994 -2.7777464 -0.34586984 -0.07057296 -3.3650386 1.3720725 -3.846489 2.32089 0.64491785 2.0953634 3.5122206 0.045093857 2.13939 -2.270293 3.4014869 0.33116317 0.30386493 1.3808693 2.2710118 0.40134662 -0.023714667 2.8406186 3.6001117 2.112006 0.31716585 -0.22018638 0.6454486 0.3598286 3.5124514 1.1988422 -0.29725403 -2.849099 -0.92680025 -2.1374803 2.3969676 -0.08302625 0.4348978 0.8759898 -3.2577837 -0.22939292 -1.1409364 1.1475792 3.3142092 -0.67832965 -5.0808506 -4.848317 -0.328875 -0.06931871 2.05723 0.24640094 0.04574882 0.81676066 3.146851 -0.080657735 -0.25710502 3.4761593 0.14446262 -2.373983 -0.49884516 -1.2533529 -1.789649 -1.5578216 -0.37433866 2.041429 -0.14581671 -2.1272125 -1.1370187 -2.1830559 -1.3920329 1.6214606 0.5998698 -1.9737203 3.8563597 3.998136 3.6453233 -0.13010158 -8.132839 -0.035600763 3.160355 -2.3633661 -0.26792604 0.6444818 -1.3021296 0.3964617 -0.68381685 2.9846063 1.2949504 4.238465 1.101178 -0.5583008 0.18353267 -0.49183956 -0.5758952 5.1548047 2.931044 0.6600784 -3.3377848 1.2123114 1.1047541 0.80896324 -1.944114 -0.06955445 -0.055063963 3.5317078 -4.820742 -3.2605786 -1.6160433 4.1162353 2.0639613 0.15461381 -3.653027 6.106828 -1.2982409 -0.45989457 -6.5854073 -0.4908644 -2.6904685 3.2831256 1.0458313	2-deoxystreptamine(2+) is an organic cation obtained by protonation of the two free amino groups of 2-deoxystreptamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-deoxystreptamine(1+).
6931069	-0.20466316 2.7993221 -0.5617597 -3.9503708 0.66370994 -6.053012 -2.2474766 3.5989227 -3.1914356 1.8644528 3.588152 -3.2567785 1.3163168 0.3899236 1.4243025 -2.4864416 1.1323414 0.5763705 -4.737833 2.9101093 -4.1343246 -3.8984103 -1.197725 -6.2100954 0.8565671 0.7901437 1.9913285 3.9079337 -1.8278272 -4.040512 -1.6555227 -3.1368153 1.7308474 3.1348944 -0.09810333 3.3363972 1.9869616 3.122234 0.14179699 3.7829492 -2.949826 0.79370445 1.0972061 -1.5552728 -2.408862 -0.6106976 3.5280807 -1.535185 -1.6584079 3.0144083 5.1138635 1.3034524 2.2484524 3.2389855 0.7483121 -0.7352459 -0.3713103 -3.0253148 -2.1781957 -0.06661385 -0.13591594 -0.8174924 0.68352014 0.19203196 -1.2413129 1.2242597 1.0616505 -0.5242714 -0.32201272 1.3753299 1.775208 1.9572619 -2.2857137 1.0957918 -2.861753 -1.6454989 -3.5379484 1.0614494 2.3771443 3.3233767 -0.54040545 -4.665257 -1.0202075 0.30499247 0.49719328 -2.074425 -0.46991396 0.7510106 2.6110215 -0.18059358 -0.9128402 -1.916093 -0.8197767 2.385583 -0.07553212 0.2020086 1.2444725 -1.5198524 -4.0855083 -0.49650645 0.24946477 -1.5339981 -4.050806 -2.644178 1.3106866 -0.11079122 -1.237083 -3.2140813 0.6987861 1.4458163 -2.5287423 -2.4200256 -2.9217334 -0.25346625 3.8079407 -2.421857 3.343657 0.4704257 -0.035538845 3.5363538 1.9900881 -1.7155353 -2.4261453 -1.5786762 3.4367495 -3.4220145 3.026427 4.7084684 -0.10104562 1.6148506 3.9004266 0.6436632 -4.4634404 1.4859273 3.3865457 1.6897318 -1.3380737 -2.8277354 4.4526315 2.0723965 -0.49392226 -1.4261758 0.15112463 3.678757 5.84275 -5.074544 -0.19038047 2.0086157 -3.5080507 1.0529221 4.7995276 -2.080203 -5.4176965 0.71251714 -0.8823159 0.00852696 3.9171736 0.5271541 1.1960061 -3.596909 -3.8099966 -0.4289067 -1.2246966 -2.8070314 3.305609 -3.9569945 6.1619916 2.4947457 -3.7981443 -1.8183155 -0.9184322 -0.22404018 3.684935 0.56994843 1.7638942 -1.8957572 3.4187734 1.9364762 -3.2413568 -1.8347108 5.8846602 -0.7849128 -4.028467 0.8753959 2.223929 0.5268348 -3.8558373 1.2768457 -0.4821454 2.352969 5.1704063 0.35607582 -0.11515067 -0.6144427 -5.149465 -0.34158564 3.6630547 1.1151184 -0.16488369 -1.7466799 -2.5247211 -5.3740535 1.2204468 3.5328836 -0.71052766 -0.46119803 1.943231 0.86231214 4.013869 2.8429585 -0.5608106 2.7057738 0.746505 -0.99318737 3.3904479 0.57496953 -3.8039432 -0.37633187 0.39057213 -0.97418696 1.374001 -1.70898 -4.818988 0.05651015 -4.395895 0.6541736 3.1455889 0.4387926 -2.0252304 -1.0632704 0.23830485 4.084868 -1.8824713 -1.9869249 -0.16731364 0.97881013 -0.04942155 -0.17556667 0.6277349 -0.21605787 2.271664 -0.83103013 -2.308475 -0.09569087 0.53146166 -2.9953322 1.643525 0.9521504 -2.8985982 1.8177251 4.1087036 3.7473054 0.6443696 0.8407709 -3.4456198 0.03817171 3.43601 -2.2424328 0.44627973 -3.7946358 0.7258868 -3.5709405 -1.8709168 0.87113345 -3.2374833 -0.01042372 -0.5119083 1.6175544 2.0651796 0.63121164 -0.20883924 0.32823613 2.9592998 5.9364696 5.2606654 -3.009715 1.4410386 2.125746 -1.2187071 0.5390214 -4.5269823 -2.916309 -1.6679778 2.2367873 3.0886734 -1.7566539 2.5431533 -0.4689352 2.9463794 -1.5115318 4.8847804 0.24787018 4.0781817 -1.4203757 -0.1323677 -4.329149 1.6109952 -0.37593007 3.2498026 3.0977018	P-hydroxyhippurate is a monocarboxylic acid anion that is the conjugate base of p-hydroxyhippuric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a p-hydroxyhippuric acid.
86290069	8.023789 17.562622 6.430051 -7.186199 1.8453803 -21.023478 -2.1469932 10.346213 3.5959296 7.079382 12.256137 -10.033477 -4.556658 3.0107834 -0.16915286 -7.572126 2.6049037 2.1844094 -23.351828 8.142782 -15.189233 -13.824248 -8.090617 -12.493623 -12.744748 6.625087 0.9338718 12.262281 -7.466298 -10.504547 -1.3091509 -6.3084707 -1.7099596 11.005151 19.032751 5.6550493 -2.3661237 18.614088 -1.8315274 6.342478 -13.191475 -3.8419654 -4.424381 -9.1385975 -14.526434 2.9124799 1.7082316 4.185419 -4.4161954 10.768248 20.02715 0.09047875 13.273148 6.866237 17.434153 -7.7950945 0.38915807 -0.30937052 -10.433401 -6.287999 4.337733 -15.185672 3.6416588 16.815987 2.8878696 3.607653 4.8796034 -0.25008315 8.221193 -5.077959 0.32017744 4.6331134 -15.808197 7.807691 -2.8160064 -1.0670788 -16.64193 10.973628 2.745348 4.558331 -9.203061 -10.1545515 -3.9631236 3.8073075 2.1028574 -0.7943455 13.657762 9.800195 17.568342 -6.6594844 0.9364539 4.083479 4.8818073 -0.7890613 -5.739478 0.5182253 16.38671 -2.059139 10.168454 3.2287734 13.797039 6.6217046 -12.903009 -3.3920379 -8.844033 0.84004474 1.9754556 -3.450162 6.4090734 14.234965 -12.868405 1.8267275 -7.178088 0.33893776 12.531921 0.9241572 -4.4655256 1.3149469 13.96421 9.083848 20.109262 1.5013108 -20.994467 -2.1359093 7.918929 -25.322306 19.956741 18.839825 -1.6161002 14.9563675 12.448032 -1.8058597 -12.943296 14.463135 21.468346 2.3630364 12.732007 0.14052942 22.779663 9.661929 -6.354922 -0.5140128 -2.149305 7.501522 24.862778 -20.060259 -3.8844113 23.143082 -14.401136 3.726214 11.827745 5.5149193 -17.289425 -1.8670492 -2.77264 7.8515162 19.044018 19.190441 25.232267 -4.925788 -19.467045 6.0404544 -14.832816 -7.691425 10.018238 -6.7856407 23.043875 10.82069 -19.236177 6.476798 14.152902 19.181692 3.7965424 -1.213501 -4.0008435 -2.849125 22.630789 12.201128 -2.9588408 -11.79682 -4.2488055 4.257185 -11.191868 -0.38810104 5.6251793 0.35067457 1.868559 -1.6518846 6.69198 5.8236837 5.6001987 21.119242 2.942972 1.7499549 -4.7850976 1.5709074 6.245834 5.915869 -2.7416227 1.2622315 -12.755763 -4.800485 9.775503 15.080921 7.6489487 0.19262575 0.9574735 4.15408 6.581763 13.714807 -4.2030168 -3.890037 -1.2559623 -6.874573 -5.2885084 2.4126425 -5.9921255 0.16849762 18.260729 -2.8918605 -7.5086546 0.7483262 -7.4928246 11.029766 -18.451632 -7.871766 -7.324197 1.2005309 -4.561181 4.0226755 1.8512218 8.732377 -4.65239 -5.594793 1.8435106 0.5968207 22.096542 -5.1538515 -8.955925 -2.5650587 1.2553971 -0.27358693 3.0666893 -6.5135636 13.126853 1.0630562 0.91419697 -2.3773901 -0.62704986 3.41749 7.637457 -0.49818772 -2.495629 1.5172575 5.4703503 4.172732 3.9454587 -16.577139 -6.824262 -0.44258064 0.9322756 -6.474839 3.3863263 -6.5554748 11.89552 -3.1548014 0.33702278 -3.3871515 10.959473 -6.378757 -3.2922702 2.0678954 8.644098 -3.2225735 14.802331 18.401999 -3.119185 -16.84333 9.077513 2.9576793 3.3920913 -7.832306 -8.531751 -2.495858 14.246654 -3.4369247 2.6114979 -10.590344 7.2802267 2.495039 13.528322 0.5400816 15.532956 -4.935258 7.1416616 -14.507035 -2.847133 1.468441 9.223792 9.522695	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-) is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate).
10200651	-0.890767 7.9927745 -4.590766 -6.1322494 1.804966 -6.8355417 -11.850359 5.284086 -4.3168216 3.1884863 8.0255375 -8.619311 2.839671 11.898209 4.652399 -4.979995 5.7405705 1.4461609 -13.3697 6.3914227 -3.8124707 -1.5875015 -1.2199899 -8.890492 0.47615507 -1.2590193 -1.666746 8.805112 -4.3628154 -8.349301 0.03574474 1.2629136 4.588326 6.8973784 0.7818197 7.324309 3.3352005 3.6939082 2.1373122 -2.2540598 -1.904287 4.6836395 2.0652897 -6.384515 -2.264066 -3.773009 12.51293 -6.17043 -0.92977893 4.5260973 10.682506 0.19111988 4.0613246 6.4165416 -3.1707563 -1.8080413 -3.082345 -7.326079 -6.0206103 -0.3587656 -1.5019907 -1.9019238 -1.5219316 2.0075724 -2.46717 3.7609177 -0.91404593 1.0150685 -3.6271312 6.1499043 2.5473747 2.476067 -4.395796 -0.3595722 -6.402191 0.5865191 -7.849765 6.7612357 11.261314 10.963854 2.381354 -4.9070325 3.120445 4.006036 -3.2272644 -1.4259698 2.1847546 -3.154618 10.655559 -4.4956503 -5.650718 -10.836942 -1.962508 1.0084641 2.9464633 0.99432755 2.7921934 -1.6464614 -8.301923 3.012856 -2.6925445 -6.910776 -6.5052233 -2.9621532 5.014339 1.9959352 0.6882424 -6.2230206 1.4860938 4.322249 -5.305497 -3.5314837 -5.5468297 -6.044068 8.9273405 -6.0498767 5.4488316 3.5179305 1.6749958 9.903799 3.310868 -4.3302126 -4.890829 -2.5399308 12.71264 -7.6509705 9.469719 6.8499246 -0.9401763 2.7105248 6.899391 1.3227147 -11.667395 3.1136553 10.250089 3.9837625 -4.7196746 -7.9177237 3.406168 10.106756 -1.9279261 -2.0004463 -0.025050431 4.690254 12.526731 -10.132464 -5.25721 3.9872918 -11.701266 1.3476528 12.375455 -7.740184 -14.484271 3.6192935 -2.3820174 -2.323029 2.3251286 1.7582395 -0.64231986 -11.330934 -0.2917386 -1.8620687 -6.0227633 -2.2637765 9.170614 -5.5202255 13.276156 6.3860426 -2.2503953 -4.922272 -1.994178 -3.0557802 10.6655855 -3.5782573 5.135363 -5.404027 7.454456 -0.13169394 -7.0328655 1.5923898 10.214566 -1.0507269 -5.013786 -2.1997828 4.3520713 1.9287559 -10.945351 5.51265 -2.1036942 0.28329688 12.689663 -4.92762 -3.0148773 -3.905334 -7.5204983 -5.4661903 1.5657415 -0.5334675 1.3614198 -2.8616958 2.9286585 -12.968635 0.43856248 2.2595265 -0.6925256 3.4633057 0.015724279 -3.3430548 10.623627 3.1070094 -2.63429 14.32509 4.673778 5.2042317 8.442636 4.7282143 -3.1722896 8.929896 -1.0881245 -3.6253977 3.939791 -13.189775 -11.411778 -5.4410315 -9.179022 3.3205433 12.933859 -7.122864 3.6280441 -5.1649857 0.5368029 15.390337 2.5951116 -5.5981584 -4.4761605 1.9427508 -4.6521645 1.7701728 2.8351374 -1.0541334 3.100838 -9.423301 -6.974939 0.12104172 -2.4938607 -4.937019 9.39941 -0.009468632 -7.696707 3.7585702 1.6552113 8.889402 10.700136 -1.7323483 -7.059499 0.7042206 7.1653476 -5.465292 2.2847366 -12.801282 -2.0860355 -3.330764 -8.988437 6.1028786 -10.480165 -1.3427498 -1.7624344 2.7344904 0.48188192 5.4630427 3.4424255 -1.449252 2.8116963 14.43371 16.06385 -9.40222 5.4699855 9.879991 1.0520744 0.33753294 -11.694988 -11.630136 -6.356702 11.596229 4.422405 -3.6184075 4.6619053 -1.9432236 6.9549956 -1.0005004 3.2146957 3.0422404 9.743391 -4.6524277 3.119924 -7.935263 2.524023 4.0700765 0.43304312 6.7451644	N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide is a member of the class of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-carboxylic acid with the amino group of 3-cyanoaniline. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, a member of biphenyls, a member of 1,3,4-oxadiazoles and a nitrile.
70698223	8.231656 3.23477 0.5004629 -3.147344 -10.59031 -3.524331 -2.8287811 -0.9920929 2.2348254 13.303067 13.665263 -6.1224093 -0.43531466 13.78884 4.844556 -1.2482285 21.917578 -2.6826124 -14.106007 4.5235157 -5.5970287 -13.138094 -6.210287 -3.355183 -14.43494 1.1032991 1.9700857 25.192669 -2.5177765 -7.8852644 1.9214274 4.0892467 -1.6659105 10.712697 15.706604 1.7804127 2.3008754 5.671736 -5.3950696 1.1759429 -5.9233813 4.9994926 15.440456 -7.2609587 -4.6211042 -1.8450658 4.8064237 -1.7535874 -1.5793337 6.3186207 8.371031 -5.573178 8.410321 0.06179846 4.7938747 13.599341 -1.2976024 8.201459 -1.8257164 -3.788291 10.56611 -11.459032 -1.0303576 18.83136 -4.647263 -4.613827 6.196616 2.8606086 7.1216288 -6.513764 -7.931265 4.140121 -12.566379 2.133133 5.982022 -3.2547603 -4.396623 13.086705 5.780012 4.4208374 -5.045876 0.30054137 0.016350836 11.859155 3.8971574 -8.27682 4.666956 -5.2689114 15.394932 -5.056375 4.9007688 -3.990201 -1.4590421 4.005421 -1.6573666 7.3197703 2.224389 6.3906674 -2.952089 -2.4303796 3.7944365 -10.420305 -5.482169 2.301192 4.1363482 7.49165 -11.199405 -8.571027 -1.996728 15.435474 -12.688879 3.7062612 -0.6657936 -5.089963 4.9029846 -5.156549 -2.45768 -0.26091108 7.0598106 11.498485 3.614985 4.7229266 -0.2969184 -3.2536533 9.027309 -18.606493 13.429625 6.9189124 -5.146172 15.227385 3.4458644 -2.305897 -13.448577 3.8956432 9.245876 4.215372 4.5897264 6.486867 14.444219 9.109966 -11.642215 -1.3209186 2.2189145 7.5367603 5.911149 -15.546539 -10.02656 9.450569 -8.189845 -0.57708657 -7.065996 -4.924792 -10.582087 7.0703154 6.2508764 -0.31725335 1.6862874 8.772091 13.7871685 -5.9206862 -7.4040923 5.3118863 -7.913615 -6.922894 -16.30649 2.0048835 13.80067 8.442624 -9.596387 -4.3312454 4.2858963 12.36714 -0.8237041 3.4260235 -3.2074192 -6.157856 2.496678 12.017349 -4.5113835 2.7451007 -1.5708824 3.5676765 -9.385511 0.59558713 5.660203 0.17779692 -7.444166 1.8323168 2.6543345 3.0402398 8.587214 7.9342937 7.3630543 -8.970231 11.258394 5.049965 9.479601 -4.139464 3.4608326 6.6355896 3.0313702 3.746372 6.9320097 9.197786 2.6566978 5.705276 5.5092087 -1.9502218 4.167461 5.536753 2.1767704 -0.66110784 -7.6457853 -9.595032 3.9859357 3.75509 0.2772882 -2.674899 4.6795073 6.1832647 7.9613576 -4.266952 -6.6807604 0.07786995 -2.7727444 -9.645805 -5.761526 4.6688824 1.9456004 9.989415 1.242146 3.5057015 4.6412325 -4.0663023 2.0681055 3.8393717 6.259689 -0.7410951 -5.230913 -14.062726 -5.4620085 3.456738 -3.4141614 0.51956844 -7.2135777 1.4083471 -2.2836468 6.5002284 -6.808439 -4.1741533 2.6581566 5.496335 -0.8918887 3.1959765 -1.428576 9.303421 5.51823 -5.155927 1.2016232 1.9886028 -8.219456 4.7573147 -7.551532 -3.5634952 -4.6895413 -5.5893726 4.4220386 -1.6344938 8.702126 -3.8536208 -1.6028106 -4.597846 -3.4896426 11.299252 9.264608 -1.5550804 -7.0135126 2.358378 -2.0392 -8.030569 -16.294054 -2.053747 -5.052368 0.64039755 0.099736474 -6.1098075 -14.824613 -2.870731 14.009649 8.595923 8.675741 -1.5353566 19.005217 0.8114104 -5.4049387 -17.019678 0.77103704 1.6999124 3.5169616 6.050352	Aglaiabbreviatin F is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, an acetate ester, a tertiary alcohol and a hydroperoxide.
5280601	-3.738555 5.5180106 -0.11430772 -3.3838549 -0.08596018 -17.051075 -4.687682 3.5989072 5.036877 1.9493998 6.59424 -10.870029 -3.7440758 13.879991 9.275904 -1.1988792 7.2469125 -2.7922726 -20.592672 9.519831 -7.1394577 -11.150718 -2.8440294 -8.680656 -0.4046019 0.8024147 -0.8822787 8.8648405 -3.3292868 -3.9194202 -0.72332716 -0.3479769 6.9388084 8.022358 6.7308836 4.899694 -1.043015 5.6008244 3.6287608 -1.0674413 -6.5379143 3.1440792 -2.4810903 -7.0026417 1.7391388 -1.300426 8.545565 -1.9143965 1.2104228 15.7991905 9.164399 -0.8953328 5.6870766 4.49725 4.31648 3.2360442 -8.879786 -1.0862378 -4.310647 -1.3503605 -1.5079643 -5.9570174 -2.3210478 2.488942 -3.6798315 -0.27204984 2.7735064 4.6005287 -1.9269184 2.3411605 5.3115187 0.60344654 -4.538997 2.4158266 -3.3559926 -8.153928 -14.185825 15.126455 7.7230263 9.037196 -1.6528226 -8.761407 -1.109125 1.6006793 3.6610587 -2.5503721 1.7571472 -0.50686127 11.792672 -5.9121895 -1.8806726 -8.467613 -2.0135083 1.5059053 2.0967898 -1.72025 4.5249815 1.6615437 -5.3353043 -1.2124145 2.4441338 -8.468751 -12.460029 -1.5383587 9.523973 3.1439283 -1.7782849 -4.3217397 2.573049 -0.3637536 -7.707559 0.39178497 -0.24692667 -1.0735828 13.012088 -8.397627 -0.5920821 0.52800286 7.5287523 10.531264 8.140977 1.219673 -9.611895 -6.0060954 10.146025 -13.157937 10.8778105 9.225398 -11.208729 3.9715617 1.8749844 3.1462662 -11.5758505 4.8882113 19.80559 8.767919 -0.37563294 -5.5306005 9.8853035 12.963733 -6.294356 -3.4425795 0.21929908 7.3038387 19.526863 -9.588566 -4.3978286 5.675258 -10.280682 1.305462 13.352791 -2.807138 -17.143763 3.198341 -4.8181868 5.5656614 13.229215 3.918019 5.8470564 -10.333219 -9.600684 1.3801148 -4.149086 -3.7679908 12.383764 -4.984054 22.843113 7.482241 -6.3385806 -5.1951103 2.715421 6.3692245 9.806809 -3.4372327 1.0131032 -0.25826755 9.606362 4.9966764 -5.5869346 4.240835 0.69374573 -2.3075523 -15.188519 -3.5617418 4.221486 -3.4832797 -5.361352 0.39209315 0.0890975 1.046935 9.663083 0.6066859 2.3309093 3.6082506 -8.235365 1.4032371 5.4120455 -0.94462633 -2.084852 -2.5382977 0.9904901 -9.049525 3.8593044 8.344567 -0.8075106 -0.36002034 -2.0541909 -1.4676929 5.0071907 5.3107066 -1.7384653 5.8837824 -2.759214 -0.7963057 3.732202 4.6318054 -2.7729123 4.8260336 0.6778631 -6.615693 0.71953106 -10.00951 -6.933237 0.27463773 -7.3456354 -5.412083 4.687668 -1.9877458 4.0178294 -4.9924574 4.350716 11.364381 4.0831456 -2.041243 -6.2096663 -0.21836987 2.3260756 1.3488607 -5.072212 -4.836208 -0.8380733 -8.330299 -7.604472 0.2164985 4.6066566 -2.353921 5.0458755 -2.9481041 -4.4606133 0.27763712 3.6178517 7.8457894 0.9615696 3.3405733 -1.3371148 3.7739882 3.7948596 -11.760377 -0.3050683 -5.5685606 -2.8073163 -7.126848 -4.4521775 5.568481 -8.845697 -1.4686534 1.9577041 1.6651405 4.497148 5.2968473 4.6422386 -2.670543 0.24277888 12.904848 15.234264 3.5035532 3.920277 2.7793787 4.101172 0.90728706 -8.629836 -8.793147 -3.0269208 5.9764466 9.252772 -8.16766 0.6422354 -1.9971422 12.73443 3.9152079 2.370983 -2.4368575 13.269931 -2.8076386 3.7374973 -9.347226 2.0062158 -5.469762 5.868005 5.1041665	Luteolin 7-O-beta-D-glucosiduronic acid is a luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 7-position. It has a role as a metabolite. It is a trihydroxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a luteolin O-glucuronoside. It is a conjugate acid of a luteolin 7-O-beta-D-glucosiduronate and a luteolin 7-O-beta-D-glucosiduronate(2-).
90638	-2.8721905 1.5763884 -0.74387926 -2.344457 1.4409211 -3.7804615 -2.4777768 1.9246331 -1.3786767 -0.18484306 1.3880377 -3.0719666 2.2999175 2.073738 1.3686877 -0.4703128 -1.05652 0.7048319 -5.3095455 2.8582852 -4.164313 -1.8191277 -2.2638123 -3.032938 -1.8407774 0.9252837 0.23044369 2.1784616 -2.4520624 -3.2702506 0.39969748 -1.5489464 1.5135199 2.0819674 0.8139956 2.2277613 1.2482029 1.920546 1.2475159 2.2569733 -1.5293546 -0.618927 -1.0823848 -0.29954034 -3.2846692 -1.2091081 2.096355 0.3363284 -0.49516132 2.8649344 2.4729514 0.5763533 1.789507 1.8951977 1.8642917 -1.122229 1.0590613 0.19405094 -2.2115822 -1.3522558 -1.5569583 -1.573545 3.1268027 2.5716655 -2.7693493 1.6982877 0.68333477 0.39179772 0.2970303 0.15172353 -0.24696001 3.3559747 -2.662435 -1.1427675 -1.9107187 1.3767543 -3.396802 -0.53270346 1.271151 4.205134 -0.81212366 0.3025928 0.6897517 3.3012204 0.34567335 -1.36769 2.564329 0.72336346 2.740973 0.5005532 -2.3623092 -0.70064217 -0.8330423 1.0493964 -0.4165374 1.1525104 -0.5848268 0.9912293 -3.4764185 -0.69429004 -0.34337687 0.44473606 -2.7280562 -2.6897266 1.2750585 -1.9593717 0.21851636 -1.181677 -0.6126293 2.4461617 -1.1160055 -4.3532214 -2.0356414 -0.4517165 1.5468136 -2.118507 3.188985 2.9525034 2.6497064 2.9875145 1.3003906 -0.15764159 -3.2611136 0.04928759 3.2317817 -3.1293805 5.297633 3.8617518 1.4109844 1.3797075 4.6371274 0.86480075 -4.227467 2.5665545 4.4992857 0.7547612 -0.9767893 -3.1832101 6.3298054 2.7789416 -0.5449897 -0.8351488 1.6248857 3.7013645 4.618557 -6.1563826 0.060225338 1.4248474 -5.141242 1.1242542 1.8104389 0.52835834 -6.25066 0.26458064 0.30183387 -1.2785317 4.2603254 0.73074853 2.6202295 -2.783931 -2.157002 1.8434304 -2.9966052 -3.2936387 1.5596014 -5.134962 4.7047834 1.9405158 -1.2304295 -0.93486977 -2.3268757 0.41492304 3.0500362 -0.6953012 0.4922837 -2.3871243 3.8737898 3.121231 -2.9560251 -4.254778 3.4639804 -1.8049123 -1.6334859 0.28235245 5.487976 -0.71409273 -2.9825978 1.7511473 0.5318922 1.5929968 7.8191576 2.953192 0.12982455 -2.505062 -1.7913065 -0.37903652 0.18918122 -0.41809076 0.35829398 -2.5708325 0.75981545 -3.828835 2.3121855 1.5494636 -2.0344918 1.4330368 1.9736208 1.3587334 4.053108 3.7551975 1.3384947 2.6092365 1.4765226 1.5814809 3.1113007 1.9339567 -2.9548988 1.8955383 0.35822028 -0.57357806 0.69142115 -3.001177 -3.4869912 -0.12024236 -4.6189466 -0.51987094 0.6130403 -0.8364601 -0.76685435 0.16160303 -2.3103297 2.7047014 -1.6859019 -1.786294 1.8927541 1.3630263 0.7292279 0.6626774 0.91051173 1.3831543 1.3925352 -0.87867343 -1.4744465 -0.8568006 1.8153355 -2.3249362 1.1296483 -0.0622257 -2.2100947 1.0783411 2.8606076 2.6363492 0.48882535 1.7936811 -3.6377375 0.85007274 3.3643243 -4.5067925 0.56869423 -0.57509744 -0.27666733 -1.4336998 -1.7645262 0.27598074 -2.0727985 0.19838248 1.37093 0.84478724 2.7737744 0.10352962 -0.35989222 0.21441093 1.1024704 4.002053 5.1648474 -3.9607358 1.7929914 0.914777 -2.0282998 -1.4850173 -2.1090746 -2.0782545 -1.8121524 3.3102357 4.481424 -2.6433227 0.69510406 -0.05749011 1.6658425 -2.0167267 5.465955 -0.030382443 2.1730847 -2.750773 -1.6152537 -1.8113364 -0.62321025 -0.05548105 1.9882395 0.99782413	N(alpha)-methyl-L-histidine is a N(alpha)-methyl-L-histidines that is L-histidine bearing a single methyl substituent at the N(alpha)-position. It is a tautomer of a N(alpha)-methyl-L-histidine zwitterion.
11225555	-1.7576553 11.295426 -12.548264 0.039020628 -4.548564 -1.568119 -5.5970144 0.70535815 -0.25781143 2.854075 -2.4987848 -8.817596 -0.33163336 18.39739 -0.5040814 -5.802155 2.7530985 2.5441105 -12.4628 3.1873004 -6.112988 -5.717157 -1.6679406 -5.114115 -8.257603 1.7449818 -3.7098613 6.1922116 -3.690787 -4.6806884 -0.04949793 3.571739 4.1450973 10.898457 9.389756 5.152423 -2.7456903 -2.3790998 -5.8733363 -3.4127378 5.133724 3.0370011 -3.9316866 -4.3771367 -6.233452 -5.988354 9.049165 -2.5834033 4.56773 2.3275201 5.984109 -0.6313714 8.6461 8.220271 0.738498 1.8286108 0.10618349 -6.1212826 -4.2945285 -1.4087927 -1.1042001 -4.794809 1.3176045 7.681921 -7.51474 -1.0831813 4.376683 10.83093 -2.740885 -0.23230873 1.2801135 7.6477447 -13.925894 -9.168436 -1.9264507 -5.3707995 -12.389745 11.390173 12.263419 11.596583 1.0050296 -6.3031354 5.7101955 8.263275 -0.71106607 2.288329 3.9687605 0.48799223 12.3598585 -9.244776 -10.90588 -8.092863 0.025801092 1.4101882 -4.7578497 7.7899823 1.452327 3.0744576 0.727136 1.8683584 -0.4650103 -15.661164 -11.4272175 -2.957249 11.473787 0.030314295 0.5298193 -1.7084951 -1.563583 6.0914803 -6.5736017 -6.3642216 -13.331898 -6.6394615 9.555483 -4.2343106 5.7909007 -0.472758 3.7599516 11.881897 8.571588 -5.6564407 -10.332257 -1.3188541 12.322819 -13.09549 20.997051 2.2764552 -1.8582176 11.274269 9.443492 -5.128771 -12.925767 3.0321186 19.272491 -0.39204425 3.9135246 0.21727341 5.4624395 11.314268 -7.8868365 -5.7380204 -6.5639315 9.217045 9.550272 -2.3352592 -4.2095423 7.6696205 -14.543331 -1.4646469 5.5088286 -4.362442 -22.986944 5.1517205 -1.7636185 -8.922277 9.44346 3.9076335 2.4870946 -15.768597 1.2745368 2.7099805 -15.165753 -2.277723 4.794437 -5.0999937 13.24506 7.4956746 2.2550416 -6.0746045 -3.7248292 1.7055308 9.766846 -2.6090536 -0.42311782 -7.830508 3.7965403 7.976001 -0.13307841 4.0465856 2.4970884 -0.73572737 -2.4604962 -8.293407 7.654026 -7.94774 -5.8513 9.3601675 5.583818 -3.328621 14.289114 3.0502865 1.848273 -2.9003825 -2.436201 -4.3142004 1.6975386 -3.3375056 -1.4853626 -1.243291 3.631885 -11.499734 5.1850057 9.718208 -0.5144032 5.6411366 -0.72085536 -8.015344 7.905765 -0.5555637 5.9495215 8.903936 6.5445194 6.1042295 8.075822 8.4303465 4.461937 4.927717 -6.961843 -3.3147607 3.5896657 -20.771349 -4.1037836 -5.877625 -12.493061 -3.9153903 7.3163366 -9.593562 1.24042 -5.854735 -0.02336289 6.681892 6.4693775 -6.4732356 1.2194641 -1.8616978 3.1740994 0.51082426 7.506129 -2.0732024 2.4794874 -11.827125 -4.744772 -0.2514037 -0.43264464 -2.291172 6.4179583 0.42949206 -0.15380365 -0.77868724 9.845672 4.884743 0.997918 4.9701176 -4.1870747 4.8947234 8.438506 -4.167541 0.92345035 -8.206529 -2.9941363 -4.48188 -16.124666 6.5039277 -8.615658 3.000644 -1.4547149 3.779313 2.583304 8.956015 0.10236803 -1.98504 1.2813728 7.07845 8.8840475 -8.669986 8.341061 5.061628 -2.4808598 -6.0446486 -12.142612 -5.2411337 -2.6243446 9.961183 5.3846083 -6.2635555 -2.3769393 0.8335703 8.235202 -2.2727058 -1.5068355 -4.0404224 11.45111 -6.4350634 -0.38266695 -10.1690855 1.8890076 3.465717 -4.483361 0.35524303	Venturamide A is an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a macrocycle, a member of 1,3-oxazoles and a member of 1,3-thiazoles.
129320305	4.635048 1.8876253 -1.3201351 -1.8885547 -3.5416412 -1.6332059 -4.6948314 -1.9927943 2.33442 5.677897 6.913414 -4.01726 -2.1506124 9.97652 3.13454 1.1988071 10.847553 -1.232657 -6.874009 3.8230417 -2.9786854 -8.974868 -6.268529 1.149395 -5.867564 1.6905221 -1.0126687 11.8751335 -0.48940748 -6.0154977 2.2908876 1.5245733 -2.8907464 4.318918 9.332951 -1.1033995 -0.84281635 4.572835 -4.2923408 -1.2713861 -5.4243565 3.340684 11.784398 -3.1894622 -0.25604632 -3.2838378 1.007143 -1.762161 -0.663307 3.226158 4.8905916 -4.9773297 3.4843502 -1.3284018 0.97037566 7.9054513 -1.1611143 6.5454335 -1.7276661 0.5858139 5.941336 -4.8271766 -2.9303539 11.0319 -2.4458764 -3.336351 1.3453944 3.2466002 1.5840936 -2.8822372 -5.4604836 0.43946612 -6.1979666 -1.2034593 4.439253 -3.66306 -0.084086955 8.676269 3.3027544 5.167947 -3.0867224 0.11508943 0.39436728 7.2375154 1.7502482 -5.3324146 3.3432271 -5.842642 10.0828495 -3.3254042 2.9999735 -1.0145426 -3.425599 1.5413506 -1.6643016 4.934969 -1.8111415 3.184192 -4.0075674 -2.4681525 2.2333796 -8.963847 -4.7683783 1.6819576 5.1703277 5.0586967 -4.723757 -8.689981 -4.6764646 7.6830344 -5.5109777 3.6141667 2.2822676 -2.208934 6.779088 -5.323238 0.3736081 -1.4825621 4.1162467 6.431217 1.4525553 3.1587512 -1.3293706 -0.44812202 7.514878 -9.689931 8.41107 0.7273638 -2.148614 6.6319504 0.9741968 1.1846379 -8.930464 2.5298748 7.2709827 3.9305031 3.2592227 2.9477122 6.9259706 6.385185 -4.6471324 -0.2726038 -0.21233332 1.5957552 -0.6679778 -4.2862988 -5.9970436 4.4147935 -3.198694 -0.36777133 -4.814187 -1.5049809 -5.2600317 2.8593013 4.1936197 -2.3778644 2.9431405 3.397253 5.5097647 -4.051368 -3.4097838 1.7786448 -4.522087 -1.8886182 -8.692227 0.40470034 7.9624047 2.5310237 -5.013427 -2.5435953 1.6305146 5.573073 -0.96377397 1.5382471 -3.814333 -2.7265127 -3.010248 5.153036 -1.5908216 2.1926796 -3.596282 3.9466684 -5.7271547 -0.99536574 3.1496265 -1.5704607 -5.4020276 3.2644334 1.0584884 1.3285269 6.25134 3.5386717 2.604303 -4.8989654 4.693109 -0.72490805 5.2107205 -1.9610927 2.0347958 3.6760912 3.2933261 1.7272087 3.2485297 6.786961 2.6706178 4.2323422 3.964658 -0.8373322 1.396932 4.095945 0.2558259 -1.2079452 -3.521747 -5.4739356 1.8287855 1.2943057 0.7884089 -2.1755443 -1.0419546 2.0926158 5.244582 -4.8063045 -2.758172 -1.0281124 0.61139464 -7.0159206 -1.8435433 0.2600029 2.113604 4.408923 -0.4744827 0.5932772 4.692277 -3.4154313 1.0081404 2.5450892 1.6376444 -0.25138393 -2.7724948 -7.6436887 -4.508024 -0.15173712 -4.8746405 2.362853 -5.9516907 -2.0141098 0.3879233 5.0984707 -3.2671757 -6.472678 0.9852774 2.083281 -1.2583606 1.5068493 0.30097616 6.2933793 3.844637 -2.947873 2.0642073 -0.24876201 -7.3526773 2.4095986 -5.5390844 -1.4018867 -4.9148726 -3.9453652 1.2988274 -1.3023303 4.040954 -1.0195273 0.48025316 -2.7674136 -3.039839 7.143355 4.8533316 -3.5358675 -2.1571572 1.1411383 -3.279168 -4.7058954 -9.423758 -3.474342 -1.5358449 2.2488894 -1.0711193 -4.9007707 -8.987567 -0.30262417 7.520381 3.5625927 2.2110848 -1.4925959 10.337597 2.7345877 -3.5447903 -10.320341 1.14437 -2.8320775 -0.10686128 5.9802833	(-)-spiroviolene is a spirocyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in an engineered Streptomyces host. It is a diterpene, a spiro compound and a polycyclic olefin.
25200432	-2.1525085 10.737754 4.788622 -1.5627574 -0.17486295 -19.897242 -1.7226939 -0.40291902 11.163108 6.7915764 -1.4407991 -6.5394297 -9.95878 12.6438 5.587535 0.15160999 7.3377123 -7.3335385 -25.95466 13.056313 -7.2259073 -17.091833 -12.369445 -6.1973243 -11.071268 5.7581444 2.3329816 8.113834 2.313298 -5.571853 3.1191049 -2.5438085 3.5384586 9.206528 19.520407 0.059412327 -4.2964272 10.0319195 -0.026234813 0.37717196 -14.00269 0.4700395 -0.21055795 1.2896498 -2.1463926 0.045843087 0.6792249 6.338427 -2.0114784 22.55925 8.442778 -4.892974 11.390611 -1.2829691 15.542658 0.6952888 -5.190466 9.917364 -4.417822 -1.7968274 3.9023705 -9.649618 0.122004315 7.920111 -4.1755266 -1.1621054 2.1169112 5.7518005 -2.9863024 -9.439615 0.021622006 6.2302203 -8.223474 3.5090094 1.3402085 -7.73424 -14.492549 13.228457 0.13011736 2.2987561 -7.1474304 -7.4988384 -2.7195556 2.3869898 3.839949 -2.442154 12.765231 0.6680002 10.761913 -4.5055113 0.8650683 -1.3343073 -0.012197239 0.79118884 -1.0617733 -3.1193497 7.3971415 5.819152 -1.3713384 -5.1914525 10.572882 -1.5810741 -16.205837 -0.9308211 12.358373 3.7004755 -0.5193238 3.925388 1.6005647 3.5872495 -7.7076697 4.8836594 6.280845 -3.4167118 17.285278 -11.854292 -3.2351334 4.927844 11.484359 8.430228 10.9911175 2.9266865 -14.681032 -3.7919543 5.633914 -19.68925 15.834272 8.679039 -13.259739 9.176159 1.7490969 6.0951657 -12.604084 13.513453 24.292341 6.8217087 8.797648 -4.20576 17.30521 14.24375 -9.676661 1.9282073 4.897096 3.2926407 21.567942 -7.4011908 -8.813427 15.480614 -14.476044 4.6015925 11.027178 3.0060468 -13.910068 2.7577386 -0.024309538 5.4250784 22.51183 9.239906 18.85339 -5.249123 -18.256111 3.135904 -8.186557 -2.029111 4.2792554 -2.8137171 29.006784 6.0379224 -11.124047 -0.83545077 7.8322134 11.169703 8.503918 -2.907183 -3.08261 1.0508685 10.2507715 12.942163 -3.1400032 0.3758554 -10.734989 1.7353911 -11.208945 -0.43971705 1.5425079 -7.857108 5.370379 -8.066774 3.2151616 -1.1210005 7.003805 7.3041873 1.7981753 7.041295 -0.01583185 9.099991 2.0622013 0.70656985 1.9782594 2.8049312 3.4083972 -2.8321216 7.5262094 13.583279 5.217654 -0.38281393 -2.1765466 1.5151223 2.2092147 10.868695 3.939962 0.3414112 -7.0241175 -4.699217 -5.8578 6.8203516 -3.51458 2.1681397 5.8307343 -9.268919 -1.4756713 -5.689607 -0.3988396 11.259135 -3.6367393 -12.848371 -9.25272 2.1865032 4.970311 1.2071311 1.896548 1.5508199 4.678565 3.6827528 -2.8334756 -0.43440878 11.205443 0.08437042 -11.098257 -4.7057457 -6.7840896 -4.227375 -3.2387729 -0.11824986 10.18536 1.7388235 -0.75673544 -4.8005137 -1.8365295 -3.6545682 4.0474286 4.065036 -7.124517 8.154197 8.770531 7.4808855 1.2617815 -16.971512 -6.8754387 5.925277 -9.285896 -5.165537 1.4084595 -1.1905344 -0.5632535 -4.034185 7.7650847 2.6272845 8.768922 -0.58725744 0.7360673 1.0676963 -2.1564379 1.4710407 16.482382 13.487881 -0.033494256 -6.86331 6.551859 5.1757565 0.25759697 -5.441931 0.4343455 -0.5490781 11.783801 -12.115847 -7.855821 -4.7419715 12.162789 6.111673 1.0736651 -6.6043615 20.117271 -1.2889777 2.8925762 -16.704754 1.0208207 -5.4533534 9.5001745 5.1354947	Validamycin A(1+) is an ammonium ion resulting from the protonation of the amino group of validamycin A. The major species at pH 7.3. It has a role as an antimicrobial agent, a bacterial metabolite, an antifungal agrochemical, an EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor, an EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor and an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor. It is a conjugate acid of a validamycin A.
132282064	-2.0249135 7.5454826 -4.615451 -4.4482975 0.32100135 -3.2000554 -10.113704 4.6966534 -1.7682786 2.6313071 6.2515454 -8.083495 1.7642597 11.991258 2.9379106 -3.8896232 2.1940393 3.8318033 -10.548435 3.253682 -4.513818 -0.9479055 -1.9004303 -5.031548 -2.0068083 -1.3768262 -2.297238 7.270021 -3.4215615 -6.3505087 0.1630213 1.4239596 3.0807776 3.7988045 1.2530404 5.493345 3.6550488 0.89842707 0.93058354 -1.6438215 -0.7288338 1.2742676 1.9213328 -4.1859674 -3.8351297 -2.6572769 8.977584 -4.979518 0.5817375 0.62304515 7.064318 -0.3921582 3.587706 5.342012 -3.4726486 -0.897336 -2.3664253 -6.5268445 -5.3069997 -0.9664962 -1.7686918 -1.3077176 -1.1560613 1.897182 -3.5546155 0.5400588 -1.0135823 2.575074 -2.8234162 5.579938 0.31776732 1.6439993 -2.9016228 -2.4333744 -2.9405615 0.4903594 -5.3716865 7.4775143 8.452883 9.6508255 1.340298 -3.1747239 4.775309 2.6069248 -3.907615 1.157788 3.6693003 -2.6475394 8.705712 -5.3592815 -5.0085163 -6.639972 0.1759637 -0.77370715 -0.67256224 2.8506813 -0.38279906 1.3902302 -4.3479795 1.2122642 -4.6922927 -4.87045 -6.7527127 -3.3385005 5.4969463 -0.15652524 1.7673936 -2.6089494 -0.7089325 2.9041913 -2.6462016 -5.173364 -5.2528396 -5.1211553 7.9929266 -3.5833251 3.4389071 2.3973637 4.0200195 6.6767893 3.6881897 -2.806718 -8.64983 -0.5507036 9.10558 -5.963849 10.051303 4.5042953 2.6452308 2.3166857 6.3444 0.83202934 -9.444769 1.2293048 11.104702 3.9020748 -0.11774036 -4.8712254 3.8334806 9.392965 -2.1304033 -0.41355786 -2.5395489 5.128128 8.298791 -7.601852 -3.744437 2.918482 -8.654143 0.75724214 10.722403 -3.8480558 -14.620194 1.7349021 -1.1692218 -3.040116 4.475964 1.6033379 0.12200822 -9.129609 0.7983935 0.7535361 -8.835433 -2.0380728 4.5176 -6.7562494 11.376136 3.0291574 -0.3906144 -2.8887005 -1.3107979 -5.1779337 8.3196745 -2.960312 2.3191013 -4.8865447 2.9937859 -0.93817383 -2.5336943 2.1907024 6.408157 -1.9321152 -3.1031473 -3.2752063 4.9761696 -1.5517526 -6.408903 7.322203 -3.1595438 -1.886531 9.778698 -0.5945705 -1.0349249 -3.5266757 -5.339655 -3.9944963 -0.99412936 -4.0453596 -0.2732459 -1.1996143 3.8298142 -10.243591 0.26201183 3.5221615 -0.46106297 6.616707 0.7583777 -4.1508636 9.223553 2.59536 1.3567519 10.465554 5.8330173 8.639032 4.915375 2.6105127 -0.82120544 5.4725122 -2.8222506 -1.9675678 2.282559 -14.572886 -6.4349475 -3.4347618 -7.8789577 0.4537934 9.502519 -7.298777 3.4438398 -6.894378 -1.2827642 8.876212 3.8580992 -4.416034 -0.6442479 1.5752974 -1.8004618 1.0491452 4.8060613 0.19698316 -0.45621783 -10.323354 -8.616692 0.111481585 1.4156613 -3.6700168 7.9626846 1.0762688 -4.5385604 0.20822853 4.657145 4.678594 7.102263 -3.0129237 -4.467325 0.2830023 4.401347 -5.9381027 0.27532157 -7.6783442 -0.4411346 -3.916997 -7.862334 6.25692 -5.768054 -0.46133956 -2.1208777 1.5725349 0.15044281 5.1477704 1.9187979 -0.14441866 2.6857057 9.380423 12.671154 -5.081728 5.3110676 2.7123363 -1.5947374 -1.8266703 -6.2886715 -7.600066 -4.376767 7.6596017 5.305829 -3.7338119 2.607646 -1.5898547 3.4977238 -1.6580696 1.688292 3.1554298 6.0991573 -4.198609 2.566373 -4.660427 2.6609564 3.3184555 -0.5971805 4.1609173	2-methyl-1-(pyrazin-2-ylmethyl)-1H-naphtho[2,3-d]imidazole-4,9-dione is a naphthoimidazole that is 1H-naphtho[2,3-d]imidazole-4,9-dione which is substituted at positions 1 by pyrazin-2-ylmethyl and methyl groups, respectively. It is a naphthoimidazole, a member of p-quinones and a member of pyrazines.
53262317	-7.619714 47.606983 21.661 -10.381003 2.7807 -111.76769 10.006296 6.068703 63.159695 29.190046 3.3844833 -34.646976 -46.58418 44.616455 32.23102 -23.940483 32.09314 -41.972782 -142.49432 58.663105 -33.230137 -81.98278 -65.50087 -36.82832 -58.45941 12.454606 13.650975 50.86094 1.6854755 -36.352757 9.235063 -7.402753 17.94352 50.217785 105.331764 3.1141965 -25.168802 61.18235 9.556582 -2.7465906 -56.346695 16.740051 -14.040007 -3.6742313 -27.581963 5.202056 -3.9402928 38.06978 -4.9255395 114.95201 47.795303 -21.325302 60.238342 15.503174 88.08565 -4.027194 -23.676365 44.837063 -24.702087 -20.439877 25.01082 -48.077255 6.5711417 45.528557 -33.7956 1.4241323 23.69971 16.656935 5.3247085 -41.291363 8.187458 30.575186 -63.84254 31.023531 -0.18567976 -30.99789 -97.021255 68.07787 -3.7060971 9.503524 -52.132824 -37.225544 -28.921322 17.783 28.103304 -10.174181 54.45803 13.942745 51.015965 -24.310158 -7.050978 -0.5057299 8.580823 13.572525 -10.028847 -28.953302 52.84389 14.962918 8.287656 -18.937008 56.281548 0.37442616 -80.24727 -7.1163774 41.080273 28.502558 -2.5797694 6.156629 16.806911 32.880066 -43.83803 34.87245 10.959492 -12.930383 77.38151 -52.473995 -30.084442 27.452778 63.022343 54.20827 63.615227 21.469395 -62.220287 -12.635583 33.917274 -123.70058 95.84942 53.216206 -68.12494 52.321217 8.2390375 16.434643 -72.48568 91.861916 125.63298 23.209702 32.78111 -12.337361 97.610214 80.77471 -53.158268 0.6696441 18.352434 29.86749 126.76843 -63.102894 -44.110493 93.17982 -83.334785 17.245623 47.690926 22.277876 -68.03839 25.173412 0.4597186 35.4215 104.140724 70.21994 120.231476 -28.567064 -109.22591 10.003939 -52.24091 -11.823431 35.5732 -15.886843 155.61287 48.75673 -63.313732 1.5878139 48.589203 71.86974 42.926056 -13.373171 -23.91106 -0.5448849 82.66514 72.386284 -20.026306 -16.21446 -58.20044 14.33211 -59.3123 -0.9191178 17.943336 -15.440448 16.468702 -44.86389 18.559351 -4.415989 35.275005 45.22455 15.80994 30.98863 4.4672604 43.23599 15.251479 4.475412 10.128572 17.165865 1.3057427 -7.370018 37.35183 78.7569 31.784584 -7.8200364 -14.609472 -0.712068 1.1073626 48.865063 5.44472 -12.067477 -44.477478 -31.9288 -26.849726 42.049698 -8.882085 3.6247659 38.243473 -36.307842 -17.303284 -1.8272194 -7.720873 54.60526 -35.266727 -48.886467 -58.297813 17.471167 26.49121 27.46477 3.5927944 18.392872 11.933784 2.2621179 -9.361254 7.1059465 69.41551 -10.773177 -78.98744 -41.018517 -19.375156 -5.244619 -0.7306754 -16.731283 47.07514 17.132765 5.010059 -41.10052 -15.508136 -2.7445579 20.64155 16.48957 -31.120346 30.615757 38.966164 44.86743 2.7784398 -88.307625 -40.168556 18.399431 -41.580975 -43.505695 10.676834 -6.769252 16.876799 -18.19754 43.328148 29.785131 54.41433 -13.934821 0.2326067 3.0968633 10.736701 1.4163804 87.04348 85.61952 -8.335457 -40.128242 42.79678 33.31584 -1.1546855 -11.605841 -0.5080116 -2.3651128 60.093975 -50.61943 -32.542732 -27.130997 74.328705 23.998953 30.77936 -26.534193 97.2178 -6.8918667 25.80776 -82.31889 -13.254147 -14.784112 46.775192 24.30488	Alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9Glc2GlcNAc2 branched tridecasaccharide alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
91825656	3.3038821 4.430519 -3.404054 1.1106238 -1.3016284 -0.25151968 -5.324835 -1.627933 -2.5126164 0.94562006 2.8858597 -2.0552855 -2.417567 0.3230709 -1.368218 2.6873019 2.7201645 -0.76200056 -6.385545 5.0969048 -3.6686988 -2.121993 -3.5426776 -0.38752228 -3.9370751 2.5002594 -2.2861457 4.7468452 1.9264922 -1.7865267 0.14540356 0.014480546 2.6046894 6.070425 6.028588 -1.2851515 -1.8808074 0.9951786 1.080989 -1.0674611 -5.0642633 -0.48934567 4.49004 0.6011926 -1.337693 -0.8411443 0.97783816 -2.99102 -3.5395553 2.071722 1.9626343 -0.87934566 1.8146622 -0.5003728 2.1143463 5.0526114 -2.2197478 2.063067 -3.5561442 -1.4383945 1.6723665 -1.5738142 1.4402317 6.09534 -1.9458243 1.0410924 1.2764506 3.5453277 -0.694745 0.16595672 -0.11928542 5.437662 -2.3831515 -2.6251528 0.5794221 -1.6038015 0.47499374 5.6020794 3.4419203 3.6238775 -3.4428039 -2.4375322 -0.31546706 4.3860145 2.065184 -5.3426905 1.2346194 -1.3132838 8.263433 -2.309161 1.698973 -2.4422493 -2.3966184 2.5448658 -3.6139457 3.699231 -1.9913827 -1.7494 -2.3751972 0.65679866 5.6992016 -2.211948 -4.8707294 -0.21217936 4.230533 0.28413787 -0.8793954 -0.252747 -2.5599604 3.990546 -1.9816949 -0.6633784 1.5722784 -0.20657076 4.607452 -3.1322885 0.88662714 1.0056102 1.3705199 2.7612064 -0.69733924 -2.2255945 -5.154872 -0.06461783 0.99334466 -2.8109796 5.55716 1.013104 -1.7929926 1.9784912 3.1101375 -1.0560987 -6.6680245 6.9699616 6.5309896 0.1355831 3.9269717 -0.05014588 2.547279 1.0380335 2.2504556 0.15416592 0.9786286 1.105608 2.3634877 -1.4306438 -4.9979296 8.679945 -1.9853177 0.7807109 -0.080384284 1.1765118 0.97229546 -0.055043984 0.7266408 1.4362369 6.0866995 1.1046222 -0.9707335 -1.7368734 -1.9160607 -1.9422488 -5.2314034 0.25559646 -2.733868 -4.6317067 8.932303 2.5987148 -1.7971597 -1.6682932 -2.9238808 -0.12308522 2.7223701 -2.8619614 0.96086127 -1.4503409 -0.12018457 -0.48283452 -1.2581887 -1.1246095 -1.1743519 1.9896317 -2.6518679 -1.7156389 3.1297703 1.7450501 0.06372608 -2.2919095 1.7302687 0.14147548 3.962423 3.2862365 1.8821548 -1.3288345 -2.769628 1.8561659 1.7681278 -2.1754289 0.67964876 0.82879555 1.9218338 -2.9886913 3.8083804 2.269116 3.8501465 1.2346504 -0.606614 0.30232182 -0.66754174 2.5573466 -1.7395997 1.3469017 0.66391623 -0.67552435 3.3941991 1.6863217 -0.38913763 -2.3112314 -1.9243402 2.4388993 4.079697 -4.971811 0.10653209 0.48173502 -0.40435514 -3.2928722 -3.647321 -6.6466618 0.36837378 2.8998194 -0.63844883 0.32122767 2.7271223 2.8530986 0.7901923 3.2544003 2.139224 1.3782012 -0.8600049 0.41203424 -2.3392258 -4.584712 -1.1534419 3.486908 -4.9521217 -1.5405335 1.8586488 0.3892883 -3.5171487 -2.2724724 0.48913094 0.42983893 2.2639966 2.8149505 -0.17585449 2.8120682 1.67997 -3.8217137 1.6741431 -1.0028197 -3.0853634 2.9368186 -1.0361905 -0.8666723 -0.786931 -4.1547165 1.5977564 0.3783263 3.8691375 2.3393288 -1.1999656 -0.7604249 -0.6823242 0.5250318 5.0233607 -4.037222 -0.7283889 -1.5578718 -1.6484761 -1.3072923 -2.0369935 -5.659279 -0.09151757 1.3003293 -0.032571495 -3.5759842 -2.5719817 -0.8800459 0.17170715 0.23156798 1.1312066 -2.104679 2.1848729 -1.8258648 2.3435297 -2.7430935 1.6030638 1.7007351 -1.7709336 1.127559	Dexormaplatin is a tetrachloro(cyclohexane-1,2-diamine-kappa(2)N,N')platinum that is the pharmacologically active (1R,2R)-enantiomer of ormaplatin. It has a role as an antineoplastic agent and a neurotoxin.
10259855	1.9400804 13.21594 -5.0353236 -8.4333315 -11.043511 -17.940569 -14.76839 1.635287 5.101937 12.582689 11.570238 -4.99619 2.6735332 13.4737215 6.557277 -2.3931067 14.445438 -1.7416258 -25.4356 8.26526 -2.1572394 -18.573383 -9.091299 -4.3471537 -10.60309 -7.977289 -0.2047132 23.505638 -1.3931531 -15.739419 2.55598 -7.8711 -2.474992 11.356583 13.897671 1.0251143 1.1949563 13.1787195 2.2997203 -2.4715834 -6.3066335 18.268759 12.494743 -12.688561 -5.8947377 -12.565422 3.2973297 -0.47738653 -1.6442765 12.219662 20.68387 -11.007996 11.337803 4.8687844 8.731771 3.198044 -9.108331 0.46327278 -9.332043 -0.6404864 7.6917143 -7.213006 -2.5682724 22.128235 -12.282359 5.871584 8.46504 0.8806822 7.1472673 0.30851397 -5.970609 11.147463 -17.917145 1.9288472 -1.8659599 -1.2693615 -23.03038 14.798441 8.641359 18.17589 -8.980372 -4.246338 2.5316033 12.599676 -0.49367517 -11.010724 7.231218 -7.4503264 22.12033 -5.183588 -4.6251383 -1.9995216 -3.6536958 8.937688 -6.918013 2.6937182 10.099232 3.7097688 -7.1634455 -12.204337 2.5711071 -12.864684 -14.375452 -6.42613 6.2589397 5.0161123 -4.3053503 -23.63804 -4.4379396 12.215789 -6.0994196 -4.8625946 -6.494357 -4.3657966 17.51062 -6.7810464 6.321935 9.446695 10.569322 10.681488 0.60475326 -1.9310201 -5.043241 -5.0258226 14.492071 -24.383303 23.6366 11.315287 1.4944925 13.864223 9.894568 5.6154346 -24.483095 14.739906 22.1428 8.891511 0.1720034 -2.096756 18.233225 21.141523 -4.118532 -1.7426621 -8.196341 3.590345 17.974009 -23.513374 -6.1922984 9.320798 -16.195505 -0.39217073 3.9391325 -0.24547881 -24.565641 4.8285584 8.066441 -1.6940346 11.3692465 7.938365 16.655024 -14.89047 -16.843061 4.5986605 -7.1223564 -9.4067955 -4.8428574 -6.811585 28.150055 15.704751 -26.106945 -3.4492836 7.1472726 14.756758 8.08557 9.522011 -3.2941134 -10.183277 10.18133 16.5983 -6.933618 -3.4556375 2.7895448 1.9468579 -18.409216 -1.7326372 5.0087266 -4.289385 -21.582357 9.734481 -0.099025846 2.204372 20.169796 8.298894 3.8359618 -3.8688123 3.6609004 -6.6319113 17.673973 1.505147 1.2831529 6.40509 -3.109016 -11.317814 4.4084997 17.846693 2.3175857 6.676016 12.749953 3.2574317 15.350855 15.081419 1.3978481 1.7893975 -0.5566055 -8.475966 4.2516255 8.598694 -5.822045 0.14208026 7.126932 3.1821597 4.80155 -7.216318 -13.4938 2.7109377 -11.338478 -2.9537544 -0.5036263 4.386615 4.687325 5.482291 7.589324 14.353396 2.3794487 -8.020918 1.097919 11.103668 3.2624605 -2.3158145 -10.040481 -9.671448 -3.2747276 2.490325 -7.7073402 1.4381855 -4.34314 -9.88847 4.3998704 4.3736005 -10.579606 -8.184664 6.1594768 6.309848 -3.684793 -1.9493175 -1.8105413 9.440149 3.5483425 -9.002447 4.0791326 -0.41618058 -7.407415 -2.594163 -8.357343 -4.3213625 -11.498029 -2.9006748 -6.4403586 1.8596355 6.815092 -1.5546637 1.0248411 -8.448944 2.3745496 21.312468 13.863096 -9.795593 -0.83288354 3.1786194 -1.0786219 -1.7091099 -20.437008 -9.109412 -5.836336 11.184167 3.4738483 -10.446128 0.7378169 -6.2391067 7.2129574 2.2010565 12.632929 0.18074068 22.394573 -1.4587616 -2.4243085 -23.3357 4.2584243 -5.2032824 3.3328056 14.704132	Euphosalicin is a member of pyridines, an acetate ester, a macrocycle and a carbobicyclic compound. It has a role as a plant metabolite.
46891855	6.416651 11.202161 4.1839075 -11.406006 4.237331 -10.387634 -4.950839 10.958947 -7.4983406 6.1453104 12.256454 -13.9471 3.2421005 -5.187643 -3.46177 -7.5508537 -0.82627213 10.266191 -17.732565 0.63077545 -10.208456 -5.943858 0.24638048 -21.147354 -6.3675613 11.133416 -0.5632749 14.965162 -11.48702 -10.586151 1.6381694 -8.091946 -3.0736005 10.784374 13.182839 9.342629 -7.978235 24.910398 -2.7492635 10.864412 -5.9983277 -12.531806 -2.5347414 -7.827467 -18.841663 -1.1879599 -3.2653317 5.7525578 -0.9814316 10.800083 14.972415 6.0067058 9.48427 10.584 10.445626 -13.440467 2.8243525 -4.170314 -2.2938328 -6.0560203 -3.5694518 -19.470549 3.383639 23.963785 9.676635 1.7566799 -0.32692757 -3.5710196 9.427162 -1.1202683 -1.3007259 -1.8169984 -10.884425 11.958072 -3.6332438 1.4130731 -4.716463 11.683173 2.2188075 3.8936176 -11.620663 -3.5891523 -0.1655612 11.29591 3.0001297 -0.06068343 8.606304 7.4631767 22.415247 -11.740938 4.0720916 11.192053 10.463778 -1.5416676 0.015270047 -1.1270968 7.487917 -2.2750132 12.681173 12.284989 11.016309 9.005681 -9.266961 -1.3316319 -17.630295 7.6737742 5.1026692 -0.17006053 5.2022805 18.582802 -8.212814 7.817242 -14.886127 -2.0879383 3.584694 0.6815807 -3.9048908 5.553331 11.469008 14.086577 20.719683 5.913954 -15.18468 -1.8281138 8.186578 -26.45879 15.516734 19.72335 4.6571136 13.701275 20.503248 -10.708153 -9.363368 10.850158 15.280414 -3.3918862 9.41794 7.201323 24.449175 1.8977252 -11.5590515 1.3686599 -2.0138993 7.97808 21.662628 -27.27822 -8.029053 21.784075 -15.446068 4.418919 7.593069 1.6321592 -13.810725 4.3261895 -9.914235 7.8792815 12.705806 21.475084 27.878075 -2.981425 -19.511154 2.990555 -13.734693 -12.748467 13.415879 0.20631243 14.646826 16.844887 -11.670712 12.809368 10.387138 17.060295 -2.0157425 1.9900925 -5.563377 -2.8602104 26.836226 9.963434 -19.618595 -22.072622 2.1962032 2.596146 -8.792276 2.9009075 13.226901 8.121389 -2.5668886 1.6455126 8.960069 14.12469 4.2025914 24.105371 -3.2873354 -1.670057 -1.1705859 1.6773149 3.3244166 11.422019 6.2924953 2.991849 -15.201664 -2.9323244 7.3135657 8.835384 4.077527 -10.973178 1.8325124 1.3552064 0.5729099 5.0835567 -8.1827135 -2.8477743 8.810699 -15.216954 -0.56645596 0.39650288 -12.461073 -2.0474792 19.155415 -4.8275356 -7.5492926 9.238957 -10.563165 9.46692 -32.504013 3.1200154 -9.737686 1.5922215 -11.082145 11.323641 2.2533083 5.8284183 -10.694391 -10.330139 1.5614532 2.4618466 22.855799 -0.124383196 -8.413627 1.4382918 -0.47443882 -3.8383977 7.013494 -5.3520284 6.8728986 3.9818506 4.918202 -5.0132804 -5.6418004 12.509317 10.278072 -1.9085258 -1.8712525 0.29199392 3.0574179 -3.6535356 9.104803 -15.227296 -11.370846 -6.828833 3.4708507 -9.649721 -0.948591 -9.00895 12.832875 -1.8643688 0.2655794 -11.19735 13.171602 -6.617424 -8.432899 -5.927874 5.4217544 1.8871942 4.693033 21.144508 -8.226628 -12.042131 13.310177 -5.991994 -6.669257 -4.0416617 -7.6716375 -3.7062955 15.491285 6.0785055 4.9762297 -5.0761642 10.654727 7.540448 16.001251 3.5241134 11.989733 -1.9012291 8.147127 -13.717213 7.0456467 -0.18535973 7.2499876 11.239145	1,2-dipalmitoyl-sn-glycero-3-phosphoethanol is a phosphatidylethanol in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol(1-).
53356755	4.9925704 24.609041 8.414915 -14.577214 7.595815 -40.218006 0.5314747 13.668578 6.508027 11.045682 10.284321 -26.040062 -11.515037 6.400255 2.1780033 -8.90056 3.9169872 1.5665066 -52.43884 15.638404 -22.938097 -29.44705 -14.163682 -33.210136 -20.755756 22.616049 4.7093563 23.883942 -9.281938 -18.245169 3.9419131 -9.493254 3.3011916 25.385645 39.15964 11.31721 -14.485509 41.93423 -3.6584456 14.418365 -22.697348 -15.135037 -7.225079 -6.188693 -28.752882 1.167105 -5.5597653 14.909214 -3.5769105 39.35941 27.600191 4.5862103 24.953873 12.575204 33.96739 -15.99459 -1.2169734 9.539765 -6.654919 -10.907753 3.9057107 -34.126102 8.359164 36.50964 4.002893 1.4335165 2.4376068 3.2193465 4.4735684 -13.879991 -0.0076987 2.670312 -24.49679 20.845 -2.1407063 -4.4630947 -24.295 27.332582 1.4164829 6.187065 -24.887882 -16.58918 -5.016804 17.543888 7.8492393 -3.1413696 23.887243 10.483093 35.290997 -16.909838 3.9451838 9.752577 11.972497 0.21557212 -0.113632575 -5.653267 19.078997 2.105222 14.386299 12.029812 25.66148 13.474555 -29.619808 -2.805457 -4.555707 12.711445 4.3725715 8.263911 11.596517 25.642069 -22.579271 18.35813 -10.688822 -4.3672004 23.606838 -15.0984125 -8.557115 13.937279 27.915907 29.110802 37.215374 11.88335 -37.73085 -5.196683 14.044992 -53.09732 36.19803 34.531635 -14.463596 25.809553 24.385218 -7.013782 -23.180092 28.072006 45.942577 -1.5651164 20.69352 -0.036214363 47.18784 15.414789 -21.9745 2.8638701 6.2395434 14.546017 53.141262 -38.4179 -20.582361 44.830437 -34.80799 7.0587554 24.319843 5.367996 -29.42214 10.248498 -13.209404 17.230558 39.85025 35.769966 54.874516 -9.162742 -41.876595 7.365394 -27.617914 -14.567838 22.665165 -2.0370119 52.041645 26.666702 -23.983124 12.828585 21.352423 35.688828 8.399071 -2.3272052 -8.128107 -0.27451044 44.849052 25.43088 -27.914122 -26.56398 -12.344121 4.8584867 -22.532513 3.2406373 18.762455 4.1167116 5.635345 -11.358702 14.436012 15.665567 14.555075 35.253246 -1.8202395 3.6942894 -0.8491821 14.459654 3.4263048 15.951134 8.485572 3.5549943 -14.691704 -5.049494 17.128958 23.73191 13.087291 -14.2930975 -1.9009202 2.961255 3.4880104 15.798088 -2.7989988 -4.0323186 -0.1889306 -19.667524 -7.7055516 9.454693 -19.84461 1.2547791 28.088472 -16.943226 -12.268122 4.377981 -9.83366 21.415749 -40.555447 -12.574787 -23.520622 2.707431 -6.2624564 19.033781 1.5460603 8.366921 -10.943901 -4.017518 -3.413618 0.94367504 40.126198 0.086902246 -23.228226 -3.5250216 -7.116322 -9.940197 4.8973317 -7.3071823 22.671928 9.479637 4.0022078 -16.774975 -9.010692 10.9345255 16.167622 1.2205318 -9.448786 14.468431 12.431356 8.172631 9.1040945 -37.46817 -22.940603 -0.81743276 -7.0776186 -17.37622 2.133304 -9.263928 17.479843 -5.287227 11.868584 -9.853884 26.728432 -9.501258 -10.290125 -4.3842177 4.2289968 -0.5698734 23.522781 43.178215 -12.736387 -23.885748 24.012245 -0.6935382 -3.541168 -11.333115 -7.4894414 -6.6800017 31.11163 -5.107926 -2.713714 -9.456347 25.62846 13.749482 20.443428 -5.9730215 35.06561 -3.337568 11.173712 -33.486298 6.3331165 -5.0448775 21.554556 16.081278	Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/26:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked at the 6-position to the mannose residue and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(d18:0/26:0).
65411	2.1999002 5.495505 -2.6491508 -1.713996 -7.004411 -3.1512728 -6.4276085 -1.502424 4.2569675 4.575631 5.0150642 -3.5090096 -1.9665939 10.397089 1.9936262 -2.3385525 10.114115 -0.7330357 -11.92058 3.0430737 -2.0813115 -11.5633335 -9.943672 1.9710504 -8.162846 -0.10138232 -0.9137374 13.024253 0.4090198 -6.150873 3.0790849 -3.178724 -0.45227754 5.646122 10.628345 0.37854004 -0.1801455 3.2310045 -4.136215 -2.6922977 -3.764052 2.9191647 9.315516 -5.415735 -1.308688 -7.0390987 2.2061336 -1.5898018 -2.0676293 3.018231 7.306968 -4.5872293 5.8427877 1.7779546 1.0324825 7.589723 -3.3879435 3.7887573 -1.1039064 -1.1648024 6.132444 -7.119368 -3.8051243 12.446671 -2.7942815 -1.7068105 6.433338 5.453664 2.6260118 -1.5195546 -4.8539577 0.9749831 -5.771846 -1.372537 4.591344 -1.7453905 -2.651257 13.176754 5.3906054 7.3891745 -2.1612606 -0.28112102 2.6037378 7.056751 0.5668615 -5.7145715 4.6299534 -4.8333006 12.966913 -4.556856 1.7123199 -1.6696128 -3.5552213 -1.1059109 -5.2057686 5.729142 1.8392355 3.9851732 -3.4165664 -2.7465656 1.94321 -9.748335 -7.8416624 -1.0016694 8.693486 4.9368186 -1.3945934 -5.064133 -3.381273 3.918333 -4.1302695 1.6527247 2.0131621 -1.672596 9.691056 -2.8939455 -3.5082288 -2.5506804 5.860897 8.031052 0.80395895 1.94363 -5.3107104 -0.3720782 7.6408753 -12.6596365 10.041507 4.580297 -2.6038008 7.706025 2.353631 3.052174 -10.187723 5.3381395 13.476603 2.2578855 3.6030083 2.2521853 7.4997635 8.48778 -2.8233101 -2.3703918 -1.5392878 4.238086 1.5826113 -5.371384 -5.635842 4.39633 -6.3449087 -4.9754696 -2.2891326 -1.3031535 -10.671134 4.365781 4.0282617 -3.7324502 5.897903 4.0154524 3.1193411 -4.962577 -3.4832811 1.3242846 -4.6105914 -5.6448245 -5.859725 -0.2635816 11.900304 3.643937 -7.3057995 -4.758121 0.23259735 3.8658023 2.0923347 -0.9113014 -5.724759 -3.3286366 1.4393162 6.8413386 -1.1532042 3.0668254 -4.4590344 1.7186984 -8.423298 -0.6111976 2.296578 2.089902 -5.3124294 6.2264647 3.729524 1.1480608 5.300784 3.3278072 2.2726853 -2.0103824 3.8491292 -1.2912408 9.696752 -0.94798976 2.9690514 3.669924 1.285913 -0.5316115 2.230344 10.728806 2.9663222 2.93329 6.0827146 -4.046979 2.872098 3.821905 3.0598786 -1.1634669 -4.079746 -7.300546 1.9309831 1.7750432 1.5695798 0.9589025 -0.19735868 3.8667502 4.0275893 -9.677467 -3.5797532 1.3465992 -3.040117 -6.3545494 1.0549031 -0.03494323 2.7408266 3.007162 2.4353724 0.95246375 6.69871 -0.25798923 2.7797396 -0.34735584 1.6704081 2.9281626 -2.7313256 -7.8041177 -3.528682 -2.7508335 -9.548773 2.191113 -1.4601227 -4.437833 1.2630371 2.1846225 -5.5001783 -6.8181434 4.4485955 1.7318859 -0.8897057 2.156844 -0.24353689 5.6455226 2.8133392 -1.6377137 0.48441023 0.31364134 -5.443509 -0.41906092 -1.1975391 3.4999545 -3.4261346 -4.4544034 -0.16891278 -0.6608321 3.1085696 0.10425779 1.5851202 -3.6542912 -3.4101453 8.383935 10.6230135 -0.1533511 0.8492628 4.8956785 -4.5066357 -3.0562665 -12.390481 -2.4503284 -2.6282213 7.514729 3.9047954 -6.952621 -13.350477 0.32902074 9.604622 3.4780078 4.038943 -1.5389453 15.462567 0.12861194 -3.046293 -13.362107 3.3781376 -3.0725336 1.2471617 6.6448617	Triptonide is a diterpene triepoxide that is triptobenzene K in which the acylhydroquinone moiety has undergone oxidation to the corresponding triepoxyketone derivative. It has been isolated from the roots of Tripterygium wilfordii. It has a role as an antineoplastic agent, an anti-inflammatory agent and an immunosuppressive agent. It is a cyclic ketone, an organic heteroheptacyclic compound, a diterpene triepoxide and a butenolide.
70678925	7.188915 12.904352 -4.5280523 -14.580748 -8.197176 -5.67377 -14.261951 8.636434 -3.1871173 6.5435605 10.279692 -18.578264 5.161282 27.991432 3.895301 -16.784939 11.433907 0.25345153 -15.956582 4.9587307 -9.52786 -10.328864 -3.6621513 -19.374136 -7.214231 8.881067 1.7528006 17.071665 -8.462436 -9.090458 -8.91001 0.16466245 6.4874897 14.474004 3.7802453 8.078743 2.1578689 13.238937 0.8367757 6.6714296 -1.13043 -6.5934253 -0.013085704 -15.143303 -7.040247 -2.1365526 8.876368 -10.547935 -1.0500166 6.95822 11.987047 -1.0076196 9.894195 19.154415 7.5873113 6.6825843 2.4996343 -11.350967 -5.7861686 2.218388 4.2372847 -9.708612 -8.870766 8.067989 -2.61941 -3.182141 1.2933464 8.686026 2.1722362 -0.11004856 10.344676 4.254544 -17.787506 -7.593658 -9.478231 -3.4407272 -8.860938 10.041946 16.089708 12.964941 2.7801092 -13.698761 2.6492038 3.2151432 2.372083 2.136331 -2.4854133 7.0293655 6.2998867 -8.746813 -13.3931265 0.33951166 4.5003934 -4.7751904 -3.4083648 6.2363305 5.838353 3.397049 -4.617895 6.2536297 4.588689 -21.767345 -15.499048 -9.96634 -5.845009 3.4095135 6.585904 -8.193287 6.099189 2.5078263 -6.5470743 3.1493351 -18.209717 -7.4834337 6.235722 -6.666083 7.8773975 -5.822208 5.474374 16.803364 20.181087 -7.9197826 -9.47492 -6.578381 8.520898 -16.78352 17.424007 5.704626 -4.26324 7.6832457 13.933007 -10.652558 -13.98742 -5.6415296 21.499683 8.796341 2.1222892 -0.3088753 22.312346 11.327598 -13.989962 -3.6617649 -7.707202 12.96539 11.368292 -19.45176 -4.118455 3.5748265 -15.382422 7.2938895 7.091195 -5.5864167 -33.850906 -0.14088933 -7.6731515 -2.0492308 11.019396 12.474205 8.69137 -14.413141 -9.896229 8.539651 -3.0069664 -13.043621 11.089636 -7.5744953 7.2664003 9.261402 2.258637 5.622804 -2.0391824 0.07737561 8.262242 -0.04634264 3.247291 -7.0855026 13.957271 6.4263225 -0.4788519 0.4735455 15.805803 -2.74577 -10.802957 -6.9763355 11.616724 -6.459215 -19.46881 14.19159 5.992317 8.376164 22.503029 11.9951 -3.9621964 -5.2767415 -9.830046 -1.61178 1.3224534 -5.1860485 3.2343712 -7.2156706 -7.768853 -9.457383 5.375843 9.346231 -10.893787 -2.0373175 -2.4692383 -3.7432084 13.539682 4.997019 -4.179407 19.057861 10.215976 1.8056211 14.676972 -1.4736619 -4.347369 2.3333073 3.2054615 1.0946221 3.05239 -14.956283 -14.9138 4.107051 -21.732725 -3.1682549 17.787556 -12.4984665 2.4629524 -11.949606 2.6328166 13.458696 1.6161122 -22.401392 7.422039 3.9453545 13.686665 -1.187522 8.668966 2.4083004 9.490799 -6.525571 -11.149572 -4.194362 0.8519203 -8.197915 8.858943 6.9852757 -3.1664078 -0.4289265 10.7380905 8.698991 2.5215554 4.572451 -5.3994603 2.6247451 18.445623 -7.289955 0.1922355 -21.764017 5.4428053 -13.653025 -7.5723724 10.054617 -9.735341 13.224075 -0.16935702 -1.9288292 0.19911179 1.5850513 -6.433535 8.932893 21.281145 18.080372 11.055829 -5.8176794 7.694622 8.378446 -3.2292662 -7.895014 -15.3168335 -6.001183 -8.746979 -0.038328618 10.632863 -2.4971106 6.0605555 -3.9400315 11.942239 -9.604046 10.419713 6.1767697 13.127417 -7.3934674 3.1005256 -11.639883 4.6670194 7.8750353 5.6042805 8.030465	Fe-coproporphyrin III(4-) is a cyclic tetrapyrrole anion obtained by the deprotonation of the four carboxy functions of Fe-coproporphyrin III. It has a role as a cofactor. It is a cyclic tetrapyrrole anion and a tetracarboxylic acid anion. It is a conjugate base of a Fe-coproporphyrin III.
31373	0.47972482 1.8969319 -0.7906687 -0.83992034 -0.81783247 -1.5378575 -3.845851 -2.271853 -1.9218853 -0.4639415 3.157749 0.31417757 0.9584156 -1.8279918 -0.3295942 0.9980687 2.5182788 -0.41874635 -4.0066457 1.6852305 -0.88497055 -1.2301414 0.60049516 -2.3467886 -1.8084451 -0.43493214 -0.57650465 3.512403 2.078449 -0.5176444 -2.7088423 -1.1824483 3.2584498 3.0350668 0.4756224 2.2443697 1.7488163 0.84300816 2.491687 0.8138572 -2.487708 -2.3293 1.2033392 -2.8665392 -0.28227323 -0.8881593 0.13405874 -4.037645 -2.2098064 -1.688207 2.6762455 0.8074768 2.5589132 1.286335 2.0503983 4.7269764 -2.3535044 -1.1578697 -1.7375084 -0.8721848 1.2143188 -0.66046953 -0.025963055 3.036162 -0.727889 1.6811565 1.5465591 0.94853044 0.59995043 1.2621921 1.7359136 5.696209 -1.840803 -1.4605501 -2.3309827 0.065926164 0.82218045 0.1945288 2.4521713 1.8447491 0.86868525 -1.131326 -0.3136413 0.41574496 0.76535606 -3.2687287 -0.9723532 1.8866088 2.6468105 1.4152832 0.2294476 -1.2094547 0.504398 1.9873466 -2.4824774 1.1602007 -1.2813544 -0.07780468 -2.6672091 0.086783305 5.4407625 -0.8490318 -2.117997 -2.9436975 -0.5380232 0.9847541 -0.19585681 1.3807667 -0.48476136 3.1937056 0.4563868 -2.0001323 -1.031483 -1.4796658 -1.3971043 -0.17065993 -0.23460698 1.5108193 -1.1892122 -0.23919503 1.5094973 -4.7891307 -0.3944214 -0.7657488 -0.4045123 -0.8951967 2.1837463 0.40614724 0.3524834 -0.18555088 0.7239579 -2.239127 -3.9553702 4.906492 2.1276124 2.4301589 -0.14768681 -0.5119905 2.6534476 -1.3927684 2.0252688 0.23236668 0.67940617 0.22480321 1.0698445 -5.7394977 -1.6269003 1.6832666 -0.051382035 -0.716282 -1.5962137 -0.442831 0.4500764 -0.06329678 2.337094 0.5445187 2.6748118 -0.105645336 -2.543492 -0.1413067 -1.056574 -0.40891784 0.3145092 -0.66597015 -1.6315402 -1.9224288 5.5545745 1.6407245 -2.6149063 -0.09890059 -3.0214944 0.15668318 2.162061 -1.2892189 2.083627 -3.2224689 1.6531059 -3.1799698 -0.21041095 -0.17610586 2.0543125 -0.13972934 -1.9192715 -1.6245108 1.4447076 1.300854 -5.4733667 1.126794 0.6053227 -0.41719955 3.6171052 1.1333383 0.75338846 -1.1445669 -1.672364 -0.49240613 4.034741 -3.4787812 -0.3029489 0.24776438 -0.44241875 -0.62816584 0.865399 0.3682342 0.40549302 -1.2005879 -0.084330834 -0.23196992 1.4985738 -0.8944626 -3.400249 2.555357 2.4901676 -1.2700812 3.9806776 -1.1859552 -2.3097534 -0.5713761 0.5842081 2.5561967 2.9540594 -0.8232279 -2.3711038 0.40652072 -0.57682467 1.2643214 0.71205 -3.4933481 2.0246873 -0.19757904 2.825988 2.2832568 0.5071087 0.12311857 0.20175858 1.2783543 0.47019187 -0.7030723 -3.2444458 2.037626 0.2690186 -0.032330897 -0.49137026 2.7319996 -2.7296507 -2.0165417 1.4988523 0.99186444 -3.4062233 -1.2927517 -0.086930156 1.0122231 0.7548729 -1.2463319 -1.1075202 -0.77062273 1.3063891 1.1176695 2.1112719 -0.92829317 -0.557889 -0.12263334 1.9439256 -0.5802434 -1.3953943 -1.8947449 0.61559534 1.2720872 -0.18812908 -1.3932226 -0.1616494 -0.83615625 2.740008 3.0005865 2.200125 -2.0752976 -0.5110889 2.031569 -2.9101536 0.5061582 -3.6703603 0.053315878 -1.6217682 -0.033039346 -1.8583224 2.302806 -0.0986065 -1.7529845 -1.7220694 -1.1957904 1.7625203 2.7178736 -1.9033855 -1.6736083 2.9160926 0.8347893 2.0664978 4.5704126 1.4101307 0.0371169	Tetrachloroethene is a chlorocarbon that is tetrachloro substituted ethene. It has a role as a nephrotoxic agent. It is a chlorocarbon and a member of chloroethenes.
56833654	0.8992852 8.899933 0.57705224 -2.6786742 -8.212502 -13.442486 -4.936628 -2.280127 13.32114 10.471835 10.1065235 -9.014951 -9.662919 20.60588 7.3815312 -3.0935645 21.43907 -6.498695 -28.328865 9.429779 -3.4967198 -28.569551 -15.200188 2.9520707 -12.048853 2.5215116 -1.7164247 17.046383 0.31182936 -13.715545 3.5835721 -3.2770162 -0.78199476 12.075102 20.32856 0.7740428 -5.719113 13.276396 -9.016454 -2.727786 -11.192156 9.270284 16.702868 -8.840506 -3.8697114 -4.1619964 -0.9535033 2.5345519 -1.679766 13.276342 11.315113 -11.231355 12.625407 1.397743 7.540339 15.225001 -6.9986873 12.843292 -4.2238417 -2.5448327 13.248594 -9.102111 -6.496979 21.283342 -8.913284 -7.192266 8.833979 11.460592 -1.0498276 -8.18113 -8.99179 1.6071182 -15.364127 0.65610886 8.795868 -6.1478343 -6.8321233 18.342104 5.8098435 11.856678 -5.427579 -3.6076515 -1.8436217 12.411236 2.9695024 -6.328768 7.378609 -6.446069 15.551895 -7.252394 3.4187734 -0.19456767 -5.0210786 0.89440894 -3.8041167 7.345008 5.597009 10.6903515 -8.7187 -6.001226 5.5161896 -15.413817 -14.37134 2.1311498 15.147074 10.079785 -3.7493696 -11.777876 -3.6119447 10.589304 -13.485034 9.281442 4.3904457 -6.512225 19.788029 -9.456293 -2.3663177 -2.9393907 11.55749 15.353927 8.181947 5.388948 -11.406945 -1.880582 16.485014 -26.33209 17.97771 5.5000134 -9.920673 14.543752 0.85301447 2.7117617 -16.218216 9.845731 26.85547 9.490806 6.789495 1.2757709 18.979946 19.681896 -9.523809 -2.2338154 -0.5223574 4.420372 14.4948015 -12.074564 -15.66563 12.149967 -13.121108 -3.719843 0.86852515 -2.2034948 -18.782291 5.7822347 4.185283 1.3019999 13.622592 8.925767 15.973086 -9.996808 -10.792883 4.5550857 -9.679425 -4.8024745 -6.768706 1.5045626 27.771759 8.089957 -17.486958 -7.3012247 8.141914 15.243149 4.611507 -3.3119252 -6.369135 -3.6598203 5.5929527 13.232434 -2.6958168 3.5823686 -12.407204 4.2089667 -17.141674 -2.4794476 5.7909164 -2.9547668 -12.93982 5.151487 4.1748233 -0.65609324 13.016409 6.5097737 2.5817964 -2.0675502 9.058997 2.7454607 12.67411 -1.8570452 3.3245769 4.4679723 4.111273 -0.95142555 6.8757944 19.337969 6.5612435 3.7670083 7.77963 -3.2552824 6.883925 10.154611 2.8069596 0.3862299 -11.524225 -13.88175 1.8906724 3.3460538 0.17996117 1.6789299 2.9005 -0.20392555 4.1659946 -9.813761 -4.3839893 4.2991605 -4.780833 -15.952091 -4.9493923 2.8220959 6.965985 7.116549 1.7148397 5.0108137 7.0289855 -4.8050485 -1.0264432 0.92507607 8.432486 -1.1824958 -13.118397 -17.311363 -5.9537244 -0.8177585 -10.64446 2.3188837 -1.5240954 -4.255028 -0.1344227 3.2180784 -6.088849 -10.588468 4.3940945 4.508308 -8.722008 3.211209 3.674263 12.437472 6.3648977 -9.093166 0.8498219 1.7034934 -14.440953 -3.0728831 -6.305552 1.9581151 -4.654462 -9.253741 7.440485 1.14842 8.086453 -6.479939 6.295184 -4.486562 -4.8688803 16.44574 15.004973 6.2250004 0.110905945 7.6266427 -0.09004308 -3.6997766 -17.056473 -6.2297263 -1.7170534 5.834819 5.8007016 -10.978705 -17.761827 2.2466369 19.602766 8.685473 9.2858715 -5.9815392 30.288767 4.5942554 -4.909656 -22.678387 4.759684 -5.796995 7.170096 11.98835	(16alpha,20S,22S,23S)-16,23:22,25-diepoxy-2,22,23-trihydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has a role as a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a beta-D-glucoside and a monosaccharide derivative.
10907	0.44011414 -1.6490048 -0.4145754 -0.97045267 -3.3546088 0.13720569 0.12359537 0.6223055 -0.50851846 1.8590443 1.7806151 -1.9005038 0.6673217 2.9232936 0.034284182 -0.7730786 3.3057387 -1.1269611 -3.242588 -0.29453158 -2.6049135 -1.2171549 0.09915663 -2.6140692 -2.679203 -1.8677399 1.0295035 5.1815214 -1.974359 -0.96220845 1.210651 -0.10930931 -0.5459703 3.8464746 2.6802847 2.1857479 1.4968708 -0.15959461 -2.3283372 1.0927045 0.76319146 -0.30370158 -0.27508932 -2.6802647 -2.0189178 -0.8589725 2.756974 -0.61290467 1.2150642 2.5722926 1.6779795 0.018468358 1.9458541 0.4040559 0.58659476 2.3449774 1.4160922 -1.153858 -0.35287476 -2.128948 1.0454807 -3.482773 2.3843484 4.40568 -0.33511057 -1.0687718 2.6740966 1.2238735 0.43906787 0.068421006 -1.4385301 2.6244133 -3.9399467 1.0154052 0.3829369 0.22861902 -2.0798895 0.91111284 1.8632224 1.394686 -0.57052624 2.644509 0.19928539 2.7479346 0.74453753 -1.8367732 1.5201644 -0.17946336 3.7991214 -1.286327 -1.4884746 -0.8844464 1.042602 0.8398125 0.10073829 3.338203 0.8166748 3.4051414 0.93029183 1.5192128 0.24261515 -0.05367826 1.4705647 0.7240791 -0.66108686 -0.13614811 -2.6459272 1.6865798 0.5619328 2.9774284 -2.4670613 -3.1000755 -3.9396744 -2.3036742 -2.2099755 0.42062783 0.27438998 0.9115342 0.06981803 2.2606742 -0.095693216 0.9193863 1.1679096 0.58842 -1.4573627 -2.945679 2.7333663 2.453839 0.3217345 2.86168 3.266943 -2.126234 -2.6800804 0.41981125 -0.5991536 -0.70997363 -0.68693113 3.136558 3.2584844 0.80407083 -4.136747 -1.5611026 -0.72938275 1.3181176 2.4435947 -5.6121545 -1.7498558 1.3904097 -2.6476758 0.30433583 -1.4364454 -2.6144266 -4.3909364 3.5012715 0.21835892 -1.3071221 -1.9703717 1.7230984 2.1925166 -1.2917067 0.32649356 1.1146939 -1.6330609 -2.8474636 -1.9256419 1.2363187 1.9127489 3.0564861 -1.1335748 -1.2342036 1.0466534 3.946606 -0.8556516 0.81644595 -0.3963887 -2.749001 2.3472505 3.837922 -2.8680084 -1.6815037 2.5804744 -1.0252486 0.124745555 1.1414329 1.026133 -0.45124432 -1.0751612 1.8833965 0.0023103356 2.0402987 0.5324177 1.5680269 0.23888624 -2.082114 3.2426758 0.46259373 -0.30839655 -1.0851303 0.9450395 1.3404987 0.1966743 0.24430346 0.7068116 0.97363067 -2.6541848 0.8038361 -0.0639019 -1.0285504 1.1791762 -0.4363629 2.018699 -0.49493375 -1.3908259 0.52933145 -0.21985778 1.767415 -0.49540707 1.6519954 0.9945444 1.4195154 0.41094542 -1.3889488 -0.7204087 -0.12642033 -3.5552814 -0.7273272 -0.3479188 1.007945 -0.4321732 0.98691505 1.4677209 2.2139747 -0.7914738 -0.81656504 1.7466476 -0.21139826 0.69229114 -0.05432564 0.42658868 -1.8019826 -0.85359883 2.9165778 2.4370286 -1.0600361 0.88088745 1.8217158 0.03291233 -0.086882465 -1.8277237 -0.32751638 0.7978327 2.764727 1.4498613 0.9737285 -1.4546955 -0.9050802 -0.38657445 -0.21814854 0.21223761 1.7354789 0.2165685 2.0126054 -2.070092 -1.0223289 0.13378535 0.8345798 1.3585411 -0.064092234 1.4873122 0.16255286 0.81714386 -2.76872 -0.69995826 0.95169723 2.0138707 -1.9287472 -0.531458 2.2354152 0.040410336 -1.021877 -4.00674 0.6743082 -3.511324 1.0449563 2.323779 0.021929732 -2.181825 -0.408638 2.5559082 2.1375682 3.3872414 1.2791648 3.8498209 -3.4996798 -2.0485713 -4.316013 -1.126791 3.0705743 -0.44845882 0.1262174	Isooctane is an alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. It has a role as a fuel additive, a non-polar solvent and a nephrotoxin. It is an alkane and a volatile organic compound.
132472337	5.7213664 10.901654 1.8585863 -6.518851 -4.007939 -6.8385096 -8.318954 0.930819 -12.591833 9.212332 15.615053 -6.2499285 5.784111 3.9081128 2.924076 -4.7973986 6.9178524 6.25613 -14.168509 4.415984 -1.8739486 -2.8708894 -0.23480868 -8.809951 -7.445072 5.741747 4.9416428 13.287506 -5.136922 -7.2966948 -1.0563039 -6.8875036 -5.46524 4.6957436 16.573135 8.299606 1.3299532 7.5139294 -0.05744633 6.2170725 2.8933496 -9.32338 -1.5648307 -0.31794518 -8.345308 4.705913 0.0057910085 1.1860087 -4.1866617 2.7872407 9.943867 6.9585605 7.786427 6.706488 1.8231248 -4.9101133 -2.594192 1.555658 0.71432376 -5.2878985 1.4265879 -9.280846 -1.9134969 11.218743 2.7929723 0.8681561 3.9195528 -0.23073228 5.707623 -12.835832 7.094159 -1.4624712 -5.4976835 -0.39566365 -1.9079692 4.3021994 -5.0406547 8.840006 4.712611 3.457324 -3.5179634 1.2333071 3.2810998 12.044091 2.3440118 -1.5641035 -3.870944 -1.4486933 10.269969 -8.217603 3.0284593 2.710532 8.711269 -3.3496535 -3.5466542 1.182553 -1.7163454 1.43519 -0.49322337 3.146529 5.22233 -0.5587928 -6.4203315 -2.30405 -7.6114345 6.3776126 -2.4065886 1.5257666 5.0936484 6.6201577 -5.7251153 -0.7826508 -13.171566 -6.4888196 -1.264707 2.6909332 -9.756465 8.72658 6.986655 9.878234 15.4361925 -1.3285885 5.97589 2.1280878 10.909477 -20.104755 10.513133 14.701822 -6.7662005 10.906376 10.465199 -7.65428 -4.9803324 1.8096944 8.883273 -6.1389427 3.5769017 -1.1130184 12.496128 4.789039 -1.4609454 0.12653735 4.333424 6.0467257 8.9636135 -15.869654 -3.2828407 9.359998 -7.2456965 -2.448437 -2.726114 -3.0543914 -12.1602335 2.6486218 -0.6821884 -0.4288466 -1.9423103 9.108371 14.305084 -3.371041 -11.584078 8.793106 0.8600473 -5.4037175 10.747611 0.65200895 1.4515402 10.925799 -2.8189213 5.62299 -2.0343554 8.994295 -0.993142 4.2891226 -0.80727696 3.7898054 12.252283 3.0589275 -4.7039638 -4.4563255 1.8217982 3.5611238 -6.7674737 -0.8217971 7.3194156 1.8532937 -5.8418045 -2.278297 4.3068585 7.540263 2.9050946 11.798714 2.0693254 -3.095805 4.085229 7.7848186 8.524725 3.2199795 6.6399345 2.5760484 2.3896334 2.9498062 1.8008833 -1.3252652 4.372586 -4.822652 1.2580912 -7.475852 5.2110233 -3.844592 -2.8358774 3.7627454 8.850556 -9.196944 5.536294 -4.8072557 2.8035161 -9.358369 5.313069 -4.2928166 -3.3754272 10.421349 -6.004683 3.8858876 -16.400719 5.5297084 -9.115956 -1.9215627 -4.848338 5.8030014 6.0620804 2.0415342 0.9898905 -5.754532 5.0414634 -1.6746023 9.011668 -5.2898445 -8.792547 -9.592531 -3.463307 -1.6519128 1.7121375 -4.6801295 0.1840261 6.2960405 -4.6598334 1.3750916 -4.846002 13.128564 10.257395 3.2961094 -0.7157298 2.8988628 4.6525273 -7.0615635 11.757521 -0.6476809 -10.449179 -6.7390237 6.937717 -5.3709726 -5.016511 -4.8685513 1.4383119 4.2437825 10.090362 -3.3420951 9.770527 -2.6110084 -5.424037 -1.7508708 0.052206807 2.7908516 -1.8316642 13.61566 1.133951 4.198258 7.896309 -5.5369873 -8.678432 8.966697 -4.6311135 3.9886274 8.315858 8.944684 1.046917 -4.8437166 7.9625354 8.467861 5.582977 2.5927272 4.9667735 -2.1628213 3.2410004 0.19675937 0.72829014 2.6079757 1.6160291 0.8173503	(4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoate is a hydroxydocosahexaenoate that is the conjugate base of (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoic acid.
1549069	3.6678648 8.7621 -3.8024197 -4.379753 3.0247245 -6.039732 -9.583878 3.6712477 -11.514338 6.742418 11.710816 -7.9800696 4.333947 10.646833 7.4440894 -5.736062 3.3523018 2.019336 -11.840582 5.35322 -4.0032525 -3.0769773 -0.22342835 -6.268644 -1.4496859 0.32695287 0.65765524 7.8375993 -1.1348104 -9.843921 0.04011026 -0.07808119 -0.33255464 4.622696 6.715342 5.119314 2.4377933 3.101686 1.3775299 -1.1875819 -1.5783186 0.779989 3.4120905 -3.6737955 -1.3355433 2.815107 7.7626066 -6.1090164 -1.0831404 -2.5817387 7.2145343 -0.0827328 3.1766338 2.3161469 -4.378015 -1.3902261 -4.168521 -4.6497593 -2.889721 -1.8209943 -0.52206993 0.5896183 -0.98628074 4.3989534 -2.3122509 4.8811965 -1.952857 -1.8110806 -2.242944 -3.0733273 1.6939183 -1.1340238 -4.485138 -0.28638205 -2.6758475 -1.8929389 -5.847402 7.8657875 8.355499 8.134675 3.2775428 -1.8396258 0.8624834 3.6377146 -1.1504909 0.5807181 -0.9964925 -3.0286481 7.836435 -2.4601102 -0.39570767 -5.8995075 0.97101927 -0.93643385 -0.022510618 2.0737395 -0.67491317 -0.6837681 -5.225666 1.2306383 -1.6908993 -7.1276574 -3.4528317 -0.12651277 0.42499462 4.9319 0.687773 -4.7904315 2.7919822 1.2909895 -5.6198483 -2.0741267 -9.602426 -8.582845 4.9594183 -1.140978 2.1102078 6.0935197 -1.0160837 9.266064 6.943592 -4.512067 -0.23896597 1.3467033 10.167162 -12.775827 7.28538 7.086026 0.48807895 3.990929 6.509634 -1.7093456 -9.82141 2.5868826 6.7887154 1.9321921 -1.5186663 -8.370445 1.1060256 4.920292 -2.9223626 3.6045303 2.7819135 1.7096926 9.528352 -6.804193 -2.3406029 3.0254471 -6.043451 -0.510622 7.405728 -7.567424 -11.365081 3.9709918 -2.0350938 -5.2738204 -1.5751857 -0.30521175 4.3326893 -8.601774 0.12072155 2.239112 -4.700151 -1.7777172 8.43297 -0.47563162 9.316729 9.287532 -1.1005244 -0.8185594 1.0935036 3.7266722 5.423545 3.8315756 2.9145298 -1.1884191 7.510894 -1.381597 -8.582869 0.7426022 8.366605 -0.4188295 -8.61044 -5.5306845 3.3149958 -0.049722984 -10.360866 3.0997329 -4.6703506 -1.9265385 10.646528 1.0859301 1.2383456 -1.4601728 -0.008848444 -2.4476912 5.8449616 -0.90167046 0.7484025 1.8076096 6.891812 -8.900684 0.40667805 -0.5017276 2.22142 0.87456006 1.9903089 -6.0587177 7.934082 0.09376982 -2.6937099 10.061264 7.840346 1.5314548 7.7271576 1.2069079 0.5616429 1.8014674 -1.9448744 -3.7464492 2.0627458 -6.486272 -8.124046 -4.4219694 -6.226004 1.3765862 4.6959763 -3.441259 3.3718977 -2.3671951 5.1290574 9.628265 3.8766468 -2.7818885 -1.580211 -1.1872942 -6.62983 -2.0964189 -0.5758325 -4.45899 -1.4974835 -6.4840207 -2.3284287 -0.33886194 -3.75593 2.7117858 2.8394027 1.3363581 -5.524064 5.459434 2.0854928 7.0432053 5.407676 -0.2053715 -2.4529598 -2.144265 6.024019 -0.4592356 -2.1473832 -11.031457 1.7631589 -3.7943106 -8.138294 2.5955687 -4.864397 2.2272418 1.8736442 1.6240522 3.13197 7.6554637 0.36320806 -3.146707 2.47499 8.516582 5.646089 -3.514435 2.980548 10.417987 2.8970444 -3.32007 -8.912678 -3.5260456 -4.0004034 9.91586 2.411844 0.72859275 7.8882785 -1.4569025 3.491036 3.4763963 2.0185049 3.3193674 4.032582 -1.0711719 3.0297751 -4.631533 1.5580901 5.619458 2.9982438 1.9407368	Exciton(1+) is a cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 3-ethyl-1,3-benzothiazolium groups at either end. It has a role as a fluorochrome. It is a tertiary amine and a benzothiazolium ion.
11450478	-1.9403808 7.435921 2.4719777 -1.903583 -0.07504993 -11.871708 -2.039702 -0.054431103 5.7764444 5.2338142 -1.1161526 -4.3484206 -5.998427 8.337725 3.0068524 1.0698141 5.380409 -4.637751 -16.249512 8.751396 -4.9798584 -11.841143 -7.4478126 -4.657592 -6.696859 4.030234 2.6979446 5.2558994 1.8909307 -4.114035 2.2094722 -1.6529601 2.2981884 6.4610257 12.38854 1.1772429 -2.5777242 6.147662 -0.14216422 0.7625577 -8.949921 0.028285623 0.7437595 1.0898676 -1.6579394 -0.0036652312 0.879923 3.6076012 -1.451514 14.573936 5.674484 -3.0332685 7.324321 -1.5522668 9.256389 0.3777982 -3.080613 6.187835 -2.784933 -1.5640295 2.9782584 -6.125011 0.99353415 5.127298 -3.0083938 -0.51875144 1.2671627 4.677515 -2.9344296 -6.6519046 0.0025881277 4.873062 -5.524908 1.4868114 0.7029191 -5.0513144 -8.685462 8.513258 0.6194699 1.2839606 -4.835968 -5.362679 -1.3679248 1.7894646 2.4990258 -1.7889079 8.42196 -0.18748969 7.8510227 -3.6712096 0.7703217 -0.3556807 0.23574418 1.1516643 -0.7868277 -1.3067698 4.158978 3.936375 -1.7941569 -3.485435 6.7377696 -1.0880746 -10.721881 -0.66747046 9.003558 1.443166 -0.7883165 2.7934356 0.26505554 2.721079 -5.5105157 1.9159911 3.697802 -2.9682155 10.621168 -8.6693 -1.0896989 4.1150837 6.57219 5.831431 6.3566704 1.2009856 -9.458854 -2.5552087 3.5377872 -11.434463 10.437967 5.907479 -8.627205 6.6176963 2.2066875 5.1982512 -8.803781 8.101727 15.704228 3.970182 5.6437697 -3.090424 12.153675 9.627695 -5.5321393 1.3673656 2.9852343 1.9807003 13.518494 -4.9280896 -6.1378665 10.143855 -9.895617 3.2106621 7.5918083 1.2406894 -9.370056 2.1956923 0.023638912 2.0026371 15.015679 5.0346713 11.759292 -4.641808 -12.082369 1.7381325 -5.812459 -1.6336902 2.248818 -2.4700983 18.477737 3.6612086 -7.5501122 -0.58858824 4.512252 6.4871626 5.8815155 -1.6509129 -1.5027188 0.23942502 6.037719 8.668258 -2.1293259 1.1416702 -5.6682553 0.5231048 -7.2794967 0.58441824 1.2858089 -5.607059 3.7735355 -5.0354915 1.3004371 -0.71740985 5.3024197 4.5044227 1.3618214 3.6147945 -0.24760912 5.9346747 1.5431378 0.719322 1.422395 1.7388362 2.6046448 -2.6117568 4.483943 8.278324 2.8632302 0.4054473 -0.41018832 0.7070317 2.2011342 6.9507546 3.349414 1.5081145 -3.529747 -2.5784187 -3.1031578 4.181344 -3.2102635 1.3652176 3.3474112 -6.2583704 -0.6458967 -3.740718 -0.9164498 7.3704743 -2.0363588 -8.037302 -5.565314 1.3184502 2.3748302 -0.36810297 1.1385121 0.45943898 2.3558862 2.3322973 -2.4947546 -0.20320974 6.0921125 0.32908085 -6.067525 -2.7714858 -5.047823 -3.2767782 -2.8431752 0.14954211 6.4315934 0.7328029 -0.79982555 -2.5433924 -0.991427 -2.500085 3.3677816 2.750107 -4.546192 5.7661443 5.4021378 3.963094 2.0268831 -10.607462 -4.0883026 3.8814914 -6.346937 -3.3043637 -0.08720218 -0.2589701 -1.4729724 -2.2666483 5.2680454 1.4387527 5.226639 -0.27481622 -0.42475045 1.2251064 -1.809781 0.6465416 9.9365 7.768914 -0.20693567 -4.0817733 4.2598786 3.0258603 -0.9241326 -3.2951975 1.0441653 -0.28274018 7.157153 -8.144318 -5.0277443 -2.721614 7.2310286 4.347827 -0.1530823 -5.2224817 13.070606 -0.18167174 1.2118918 -11.374161 2.1182494 -3.4643426 5.7978544 4.028859	Validoxylamine A is an amino cyclitol that is (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol in which one of the hydrogens attached to the nitrogen is replaced by a (1R,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl group. It has a role as an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor, a bacterial metabolite, an antibiotic insecticide and an animal metabolite. It is an amino cyclitol and a secondary amino compound. It derives from a validamine. It is a conjugate base of a validoxylamine A(1+).
13945	2.6750975 9.012277 -1.9257798 0.5764638 2.0070693 -11.155639 -2.8970451 5.403494 4.24395 4.876637 4.7088494 -6.6309543 -2.565202 8.219394 0.7415653 -1.0651865 3.3794894 0.1791735 -14.262787 6.7521963 -4.3242326 -6.1311083 -7.634803 -2.2936695 -5.781584 0.950449 -1.7922151 5.779674 -0.8548693 -5.3104415 -0.17870857 1.181919 2.1772723 4.5354414 8.010108 0.8602395 1.0649167 3.8492875 -0.18768553 -4.0004654 -4.1788044 4.4066057 0.17873718 -1.1564571 -6.2040486 -0.16574374 2.9834392 0.34779418 -0.34125978 3.3624146 6.120438 -2.0471067 3.3765252 2.9898129 4.616524 -1.6168333 -2.5128686 -1.9342457 -4.6685047 -3.3632424 2.8626823 -2.8749561 3.099938 5.890531 -3.3883612 -0.8888885 0.46174115 2.6813965 2.0261638 -0.47799802 0.75954854 2.8797736 -7.1762114 3.1677606 0.029485792 0.17499231 -7.0888615 6.9790573 2.1263936 2.6563897 -1.8680565 -5.6818314 0.6185198 1.9532262 -1.9799142 -1.1114614 6.634298 2.072215 5.9473906 -4.812917 -1.6534262 -2.915021 2.008539 0.38318437 -3.2322636 0.41620687 5.070713 -1.8365649 0.39108446 -1.8016068 1.6875374 0.9725943 -7.942464 -1.5238888 3.7608275 -0.4052499 2.4919417 -1.6365545 1.4180522 6.8165 -5.3060894 -2.278426 -1.2350965 -1.4224712 9.255545 -3.0050375 -0.12264831 -0.1853809 6.260015 3.8621595 6.075822 -1.5022786 -11.6297655 -0.94698733 5.479579 -6.4341307 10.286029 6.037703 -2.3807616 7.035774 2.7046216 2.7990928 -8.635619 7.2167535 12.854964 0.80913293 5.939332 0.72523856 6.5409827 7.496771 1.1066753 -0.8807865 1.1296885 3.6733022 11.782494 -2.9135385 -3.830021 11.196709 -7.7472486 2.557033 8.323581 0.16336796 -10.921156 -1.1477492 -2.3000262 4.490848 9.612719 7.095071 7.40273 -5.5160594 -5.257182 -2.4382684 -10.681485 -2.3019524 0.76054955 -5.25438 15.586008 3.8776836 -5.120415 -2.205837 3.6740267 0.8400583 7.129079 -3.0075016 0.7044126 -1.5605795 8.098162 2.2319753 2.985773 3.8552742 -1.6811018 -0.06752427 -3.0686688 -1.8563623 5.508153 -1.2273396 0.9842196 -3.8028393 1.1260209 -3.133407 7.1962996 1.2579186 1.5632367 -1.0600287 -2.5639715 5.6714416 0.95165 -2.2437406 -2.7544117 -0.1292499 -1.6333332 -4.6801696 4.343024 4.960158 4.735541 2.3361816 0.8888874 -3.978164 4.3295684 4.5637617 2.619498 2.5405295 -1.7164679 3.739356 -0.550835 5.0585814 0.73074245 3.889185 1.9825912 -3.5562477 -2.0952137 -9.880804 -2.5800042 2.4598985 -5.003477 -5.404587 -4.07333 -2.217755 1.4732872 -3.1618128 2.1971214 4.2177844 0.5042265 2.5901556 -3.5557652 0.33532 6.346961 -0.7247972 -1.5956721 -3.9042852 1.0330691 -4.083924 -3.6827455 0.17444056 3.0258365 -1.2980635 0.74498117 -3.1583605 -0.10929046 -1.2022649 4.4356127 3.7215836 1.1074725 1.0103831 1.1571525 6.0427985 -0.42209435 -9.009416 -3.5807948 -0.85040885 -2.876135 -1.2847606 -2.3977876 2.3062444 0.7650423 -3.4224813 2.240286 0.12942667 0.8169261 0.47196132 0.6116645 3.4619963 3.6446445 -3.2878416 9.716982 4.6428585 2.6228864 -6.553362 -0.370585 1.5220591 2.9533486 -5.913441 -2.077077 0.8207598 2.5156364 -7.344969 -0.47761506 -4.089369 2.7378452 -1.218991 0.34830284 -4.788274 8.890505 -2.7803974 0.72270596 -6.0668263 -2.0952876 1.1004715 1.2038646 3.6348598	2'-deoxycytosine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It is a conjugate acid of a 2'-deoxycytosine 5'-monophosphate(2-). It is an enantiomer of a 2-deoxy-5-O-phosphono-beta-L-ribofuranosylcytosine.
446260	-0.5603603 0.844228 0.6262593 -1.2242013 -0.55425113 -1.2398549 -0.9281113 0.43703243 -0.55735105 0.67896247 1.6788408 -1.7980483 -0.29020458 0.13526072 -0.34371775 -0.19046378 -1.2138515 -0.5697443 -2.2771719 0.18564361 -2.2007573 -1.5614395 -1.4070455 -1.3132442 -0.657714 0.73450035 0.18007433 1.3406539 -0.47731364 -0.96845764 0.7964953 -2.0260293 -1.2451127 1.0658005 1.9306822 1.0534774 -0.8303953 1.2778685 -0.49988067 0.47889632 -0.6221994 -2.2246864 -0.9072753 -0.6798519 -1.1932433 0.20545939 0.7772944 0.76746374 0.006088406 2.3633418 1.9596506 -0.0390826 1.370524 0.51672083 0.47531486 -0.51942134 1.4656496 0.33210474 -0.3854615 -0.80903715 -0.114345446 -1.8653631 1.3206445 1.8315852 -0.17677966 -0.014606178 1.0401187 -0.11539987 -0.21128699 -0.003141366 -0.062119544 1.4433349 -1.2533357 -0.28554678 -0.8962611 0.069006324 -0.9178721 0.96947736 0.3955142 1.8231974 -1.1471239 -0.06486559 0.10086968 1.2061646 0.5107741 -1.8044373 1.5903313 0.8542084 2.1466913 0.373834 -0.51235217 -0.1653888 -0.047261015 -0.33176136 -0.8733049 1.2083207 -0.29951268 0.8351819 -0.40474015 0.021018356 0.9538247 -0.09914772 -1.0403162 -0.9019984 0.27936304 -0.47438246 -0.366481 0.62242043 -0.07722952 0.13598011 -1.0008117 -1.8609536 -1.0659559 0.44850105 1.2006737 -0.14172944 -0.4694717 0.26947594 0.80794907 0.6189886 1.2166128 0.6181689 -1.6510825 0.11389122 -0.1884459 -1.7053559 1.6890838 1.6379614 -0.6521051 -0.08062883 1.8008935 0.10714519 -1.101057 0.17733686 0.56705636 -0.3876924 -0.014806341 0.35162678 2.711359 -0.06535967 -1.0769885 -0.2924097 -0.25230223 1.3833488 1.55737 -1.8632516 0.3738267 1.3821664 -1.1023049 0.49346387 0.045201473 0.2894967 -2.9428523 0.6445246 0.5771218 0.1371688 1.4961145 1.5171268 1.2162077 -0.36988774 -1.0213405 0.4342907 -0.26393652 -1.6378021 0.75456226 -0.47630358 1.2580655 0.6002246 -0.7557299 1.2661364 -0.15442646 2.12654 -0.047350235 -0.71016127 -0.46598732 -0.5382437 1.9332025 1.3807021 -1.1693764 -2.6994302 0.23484658 0.14766371 -0.8332204 0.12252936 0.84162956 -0.033469677 -0.5382786 0.4747846 1.4730551 1.7453852 0.81437033 2.7869363 -0.73087734 -0.36073455 -0.54330325 0.40202874 0.16062932 0.93102646 1.0180331 0.7149116 -0.74221295 0.544831 0.80566996 1.0090871 0.02300401 -0.44475836 0.22550079 -0.1721936 0.38298935 0.5543821 0.4148356 -0.54057163 -0.3950316 -0.48309365 -0.94697535 0.38904026 -0.6674626 0.47911566 1.068819 -0.5550943 -0.065634534 0.46269 0.25716475 1.1203656 -2.0696707 -0.4075696 -0.95461094 0.26719478 -1.3696647 1.3871555 0.053388298 1.0256953 -0.4389819 -0.3069829 1.6640006 -1.1216112 1.2384722 0.12544008 -0.22749838 0.23815063 -0.08558291 1.0834466 0.89372575 -0.5144693 1.5448937 -0.29424292 -1.7932438 0.20748088 -1.5641962 0.63303804 1.1983995 0.44217706 0.09308735 1.2901653 0.4423662 -0.730824 0.613939 -1.7618815 0.5479721 0.8456905 0.9417456 0.0018096268 0.056512527 -0.6477936 0.81907856 0.89772284 1.4249318 -0.18552397 1.917925 0.09116157 0.15069106 -0.34503692 -0.89290535 -0.11471428 2.4087203 0.13794628 0.7873689 -0.27779096 -0.25647688 -0.6432038 -0.61682844 -0.18997686 -1.0670632 0.7553662 2.5606596 -0.3189606 -1.3063133 0.6270634 1.4856516 0.5919014 1.5757818 0.24112245 1.6471492 -2.2498002 -0.57087183 -2.7412307 -0.88183093 -0.11528993 0.6411263 0.3550951	(2R)-2-hydroxypropylammonium is an ammonium ion obtained by protonation of the amino group of (2R)-1-aminopropan-2-ol. It is a conjugate acid of a (2R)-1-aminopropan-2-ol.
71296228	4.917838 14.199384 5.761968 -11.803016 3.8887424 -19.403017 -3.2820249 10.178684 -1.6695882 6.780161 10.04659 -15.564908 -2.6311646 -1.5890086 -1.6510108 -7.162363 0.71080685 6.5851355 -26.578405 4.134179 -13.25588 -12.8726 -3.1379533 -22.467491 -9.985358 13.652535 1.4024876 16.241785 -9.32216 -11.920347 1.8119577 -8.791892 -1.2050016 13.912703 20.224184 8.79501 -9.331419 27.32657 -2.197608 12.245743 -11.754717 -12.733539 -3.3443534 -6.8958755 -19.66623 0.036006704 -3.824435 8.856174 -2.825439 18.992907 18.218924 5.3101497 14.125709 8.854112 17.142113 -12.407914 1.0769793 0.8268894 -3.453479 -6.120239 -0.23708147 -22.075497 3.247151 23.534842 6.6815467 1.8478264 1.3840711 -0.5517682 7.048908 -6.2179823 -0.42349005 0.48720226 -13.781155 12.71741 -3.4045835 -1.6095271 -11.105359 15.09824 2.2667265 4.453775 -14.343607 -8.349073 -2.5124273 11.599816 4.8961754 -0.54934895 12.572971 8.637424 23.739342 -11.974731 4.3374205 9.271493 9.055907 -0.71008146 -0.5842062 -2.6611447 11.151178 -0.2598815 11.536058 10.22756 14.574759 8.650117 -14.743916 -1.680927 -12.017601 8.133588 3.8742063 1.8303539 6.6177955 17.949644 -11.715832 10.336531 -11.416364 -2.4886303 9.604329 -3.269413 -4.692686 7.6370025 15.755991 17.015978 24.308966 5.854002 -19.595144 -3.4974272 8.764134 -32.997677 20.300634 23.021389 -1.8630363 16.390276 19.055218 -8.576229 -12.299536 14.253384 23.403381 -1.4238762 11.621983 3.5378532 29.196089 6.4574566 -13.924733 1.5574317 0.6156297 8.4765625 29.488031 -27.803823 -10.849351 26.296509 -19.420376 4.057677 12.150066 3.3063397 -16.885254 4.7099195 -8.820284 9.492759 20.513397 23.095116 33.76666 -4.712687 -25.135403 5.059571 -15.023124 -12.634837 14.823983 -1.0355287 24.429335 18.309246 -15.463436 12.096782 13.534822 21.300331 0.62972546 0.87450093 -5.2576494 -1.2227298 28.569174 13.693821 -19.802963 -21.023863 -2.624039 3.165888 -12.996532 2.315711 11.671083 5.1282964 -0.13991505 -1.6363811 9.570968 13.353611 7.0807 26.078058 -1.9345737 1.2520733 -2.0194669 4.0964327 3.824967 12.84829 6.5300264 3.0296993 -13.537932 -3.1179318 9.155517 13.047737 6.3701477 -10.339232 1.0671415 2.3732915 2.1216736 8.485075 -6.6854315 -3.0533822 4.8500047 -15.061197 -3.3376882 2.2950885 -13.149123 -1.7228501 20.57601 -7.9485693 -7.4216933 7.3840485 -9.971628 12.667479 -31.489567 -2.364893 -12.232447 1.6098621 -8.699374 11.98743 2.5284421 6.2582226 -9.338271 -8.029804 0.6716052 2.0586643 26.905663 -0.4362676 -12.166643 -0.19742796 -2.8245525 -5.2956843 4.814109 -5.7154613 11.084055 5.503257 4.337343 -6.5514503 -5.950017 10.399929 11.069734 -1.0591744 -5.2259774 4.580241 6.689463 0.98859227 8.805751 -20.388926 -13.368904 -3.9166906 0.3250472 -11.319045 1.9479277 -8.156903 13.205061 -2.4053302 2.7681518 -9.329524 16.123028 -7.0708566 -8.81044 -4.5387397 4.8527713 2.9645693 10.144948 26.9301 -8.168124 -14.709169 15.617037 -3.2475133 -4.8715386 -5.93817 -6.812723 -5.171935 19.283813 2.95537 1.813533 -7.591361 13.608183 9.123159 16.37966 1.6146283 19.013811 -2.055155 8.761666 -19.216393 6.8216004 -2.5521884 11.534523 11.513159	1,2-dihexadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-) is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1,2-dihexadecanoyl-sn-glycero-3-phospho-D-myo-inositol. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a phosphatidylinositol 32:0(1-). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-D-myo-inositol.
90657895	0.22396624 1.2776717 1.6213163 -2.9894054 1.056925 -4.4299893 -0.6124953 1.0413836 -2.5131924 2.2297957 2.6322963 -3.7963743 0.5633368 -0.046201825 0.26329896 -1.5783947 -0.80452335 -1.4572836 -3.1752207 1.9838296 -4.7290597 -3.204396 -2.9119937 -5.3895235 -1.5664158 3.758757 1.9379314 3.6329434 -1.9453702 -4.2101736 -1.6900756 -2.6090093 -0.34195876 3.9348762 3.183568 1.7795937 -2.9190655 3.6107304 0.6464428 5.4822016 -1.0309345 -2.6025407 0.31687403 2.03824 -3.5469856 0.13837528 0.79685634 0.5581568 -1.2472214 2.6836321 3.4679804 0.07635802 1.7264616 2.8312073 3.750789 -1.1887842 2.3227694 1.1158189 -1.0245209 -0.6747848 -0.98212355 -2.9563813 2.2843122 3.635189 -1.5858433 0.9193178 0.53513294 0.9168426 -1.1673069 -0.77311033 0.9026203 1.6156158 -3.4943228 0.29492518 -2.346944 -0.47800794 -2.6253057 -1.4107711 -0.6722067 0.61343324 -3.819985 -1.073771 -1.6720531 2.893363 1.441411 -2.1910703 -1.0085292 2.2579818 1.1649561 0.80637795 -0.6951419 1.9951329 0.086930156 1.8104501 -0.91528124 -0.23031762 -0.2904802 -1.1337291 -0.4464627 1.6833755 0.92306066 2.1497633 -1.058974 -0.5843695 -1.3926145 -0.5851697 -0.5772327 0.5592278 0.12003413 4.065336 -2.9577842 -1.188382 -2.9273548 0.33594158 -0.007934019 -2.3479576 1.0317911 1.2563722 2.876251 2.9754298 2.6625967 1.1325114 -1.5847801 -1.0915791 1.5039347 -3.2872744 4.9148874 3.8675184 -1.2705846 0.9806873 4.072144 -0.24122275 -2.5025072 3.5824845 1.1476331 -0.31107 -0.60413164 -0.8011333 5.4839478 0.23848468 -0.9836527 -0.7978074 1.3892972 4.335318 5.026532 -3.2002501 -0.3219444 2.991491 -2.4226716 0.56223977 -0.20822111 0.55565226 -2.4049854 0.72369874 -0.6635157 -0.99784386 1.5670662 1.8955691 3.7202296 -1.2304214 -5.450449 1.4741638 -1.569 -3.672302 1.8887011 -2.571637 3.1191301 3.5320606 -2.7621682 1.3283689 -0.79190063 2.4944644 -0.29382807 0.990713 0.5143226 -1.8468279 5.504695 3.8750165 -3.9107425 -6.0811496 3.558504 -0.75018644 -1.5788517 1.2721038 2.5412934 1.0124003 -2.5446336 -0.77690697 2.1096294 3.4038522 3.9808314 3.9604316 0.019094177 -1.8830662 -2.53972 1.2328132 -0.11112325 0.94625324 1.9070706 -1.6662382 -2.669883 -1.8334383 1.4309764 2.8743062 -1.4216573 -1.837508 1.7787693 1.0538605 2.265492 1.1167122 -1.7993791 0.18721828 0.5413931 -0.60851836 2.3697472 1.4978966 -4.1763983 -0.19183776 1.4123247 -0.44660756 -0.39128745 1.7322018 -2.1129172 1.4805492 -6.2786684 0.067731425 -0.14210889 0.19708571 -2.348962 2.1525548 0.16920961 1.748809 -3.6097198 -1.6408973 1.2286226 0.38907892 2.7542884 -0.5589801 0.16704369 0.9906281 2.2754083 0.61801577 0.96732414 -1.6796241 1.4343449 -1.2204547 1.9205812 -1.1490926 -2.1763732 1.5675352 2.9714558 1.2629464 -0.29534727 2.2556262 -1.290602 -0.5056141 4.0272655 -3.960661 -0.2076911 -0.6163725 2.1203136 -2.209814 -1.9790814 -1.9192077 0.9620379 1.4772077 3.103153 0.7820312 5.173771 -0.92069525 -0.84861875 -0.6134787 3.645814 4.17533 3.7171078 -0.2229007 1.1750801 -0.7995253 -0.38141406 -2.6167588 -2.1122277 -1.4123557 -2.074924 0.8984312 3.882759 0.9981793 0.7754351 0.12167576 2.0048616 0.45207787 6.550638 1.1737372 2.1257849 -1.9488691 -0.44759506 -2.7151036 -0.3421058 0.5794572 3.5754108 0.026836872	N-hydroxy-L-polyhomomethioninate is an N-hydroxy-alpha-amino-acid anion obtained by deprotonation of the carboxy group of any N-hydroxy-L-polyhomomethionine; major species at pH 7.3. It is a conjugate base of a N-hydroxy-L-polyhomomethionine.
86583512	6.461071 12.711134 -1.6627457 -0.27903882 -0.39522746 -13.198593 0.8498595 9.17114 11.192814 3.8408601 6.574639 -6.9127545 -3.3992054 15.479286 1.7112812 -3.2098248 6.6499395 -0.3997766 -22.68757 10.774538 -9.666278 -14.163703 -10.859956 -2.9572449 -10.390876 0.3271764 -0.7949097 11.240173 -2.1816792 -9.025966 -0.12631816 -0.8283623 2.9199328 8.934145 15.456178 2.7333765 1.1707685 7.958992 -5.149266 -2.9879763 -6.6116385 5.821709 1.4173492 -6.546807 -6.34206 0.8239723 4.439927 0.5014937 0.9999306 4.037732 12.598013 -6.8254695 7.584803 4.5886154 9.708566 -4.151267 -4.121758 -2.7445097 -9.639535 -2.059563 3.8121367 -1.8478212 1.8394883 8.40087 -4.402807 0.068608955 3.5922575 6.9718285 4.88965 -4.23049 1.0232538 4.1741514 -11.609133 3.242597 0.37581614 -2.9606915 -14.14494 9.211143 5.8239675 5.6060514 -6.1408625 -8.676757 1.9147563 3.1907232 -2.3230636 -3.020202 11.311108 2.5349295 10.052482 -7.570695 -2.5219052 1.8561409 1.6114571 1.2152475 -7.960283 3.1465647 9.432914 -0.5670533 3.9712443 -2.6669343 4.2214184 -1.3734305 -12.854777 -1.3415575 7.1090894 -0.145208 1.0452756 -6.378506 0.5281713 10.281072 -10.280897 -1.8642646 0.43826926 -1.0774589 13.605359 -2.9124708 -0.271835 -2.3457544 10.354025 5.4595284 10.265727 -0.24661864 -17.662706 -3.4083812 8.833127 -16.917892 17.325985 7.2505455 -2.718583 11.100962 5.7471547 2.501943 -15.822384 12.042322 20.178791 2.780434 12.998986 1.620411 11.409899 15.819601 0.7563666 -3.7232318 -2.581997 6.184832 17.85088 -4.609001 -3.2499413 17.868498 -11.506606 -0.3113307 9.026757 4.641779 -20.246227 -2.2811837 -1.2054011 2.1357238 15.085811 10.400612 8.953649 -6.963908 -9.76433 1.4302844 -17.854578 -1.8379396 3.0912213 -8.673241 19.770374 7.9600396 -13.503101 -4.134028 6.492504 8.173202 8.095138 -4.9430156 -2.5069618 -4.4251685 13.072967 8.581338 7.034772 5.585067 -4.7860518 2.8716457 -6.196497 -1.2763816 2.861768 -5.4962764 -0.124389455 -1.9880779 1.760261 -3.2970624 6.302272 7.8736978 2.0374134 -0.19008382 -4.1227827 4.711628 1.8194013 -4.4062214 -5.1090064 3.0092278 -3.7171862 -6.820866 5.793117 11.377525 7.5072594 5.7249584 0.6757428 -4.696176 5.544608 8.819079 4.456548 0.38722396 -4.8152914 3.2766619 -3.6852162 4.5166025 2.1608818 3.814234 3.0899043 -3.8414407 -4.262003 -9.413654 -3.7885845 3.451149 -6.4241548 -10.93988 -4.777257 -4.3768673 1.9195324 -4.372951 1.0998547 5.6978154 3.0339828 1.229753 -3.7128427 -1.3386824 9.4852915 -2.2148745 -3.516141 -5.5534687 0.55663186 -6.6703963 -5.3756866 -2.9330573 7.046665 -1.3658105 3.3306057 -1.4157201 -0.75378513 -3.6194966 5.536491 4.7619805 0.60837364 2.027309 1.4982222 7.9409156 0.99926955 -13.14362 -3.183807 0.6670973 -3.9323618 -2.0263047 -3.713088 -0.028822102 -0.54837906 -3.7799768 1.6536293 -0.40303373 3.284574 -0.4327443 3.055648 2.363971 4.4701014 -4.461795 12.503807 5.350155 3.710104 -8.424485 1.691397 2.3909135 0.82173693 -8.70956 -5.6056037 2.971176 5.511863 -11.242471 -4.6968093 -5.393169 7.4381037 0.5313778 -0.31731713 -5.1520443 15.312815 -5.1220927 0.87037474 -10.549941 -4.4027796 0.8234087 1.0657746 6.9537067	DTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose.
54582243	-3.8497598 5.7683835 1.4579276 -3.5466766 0.3805056 -17.303059 -4.4637055 3.1497796 6.0804024 2.576916 6.745541 -11.557673 -4.446072 16.437277 9.781266 -1.6906315 8.809001 -3.8505855 -23.108501 10.1211195 -6.5769377 -12.8659525 -4.646472 -9.625707 -1.6629584 0.72461873 0.21992746 10.42053 -2.5318465 -3.7964883 0.19562845 -0.91887 6.5822067 6.7540116 8.655502 4.624696 -1.7321008 6.8126907 2.327118 -2.1071255 -6.3716693 1.3878422 -1.9373796 -7.1224103 1.8218169 -0.81382257 7.9604173 -0.49609926 2.3105717 17.33191 8.512918 -1.2914873 6.640885 4.6129193 4.4437156 2.53036 -8.058676 -0.77728003 -4.3392134 -2.0983696 -2.3990333 -6.2139273 -1.5776746 3.3883014 -2.7331605 -1.0531118 2.1062047 4.3549933 -3.0367362 1.0408852 4.4108143 0.16936769 -3.9405296 2.882782 -2.5598989 -7.797453 -12.788928 16.96551 7.6351676 7.7323823 -1.6079446 -8.409128 -1.4438732 0.34683007 3.514688 -1.13506 4.254085 -0.86343306 13.343756 -6.608769 -1.5581219 -7.674378 -0.82761276 -0.35738343 2.3305535 -1.5726558 5.054381 2.6585064 -5.7060056 -0.20889418 3.7528324 -7.9963307 -14.019935 -2.2034411 9.651829 3.8195438 0.22241622 -1.8122423 4.0806327 -0.8878888 -8.00031 1.7041297 -0.071811944 -2.5835161 14.459174 -9.954532 -1.4809697 -0.2729791 7.679968 12.425417 9.547416 2.306438 -11.900018 -4.7249904 9.808878 -14.910328 10.905443 8.821835 -10.979456 5.5951443 2.721248 3.4847643 -12.794678 5.9894505 21.442131 8.799336 1.1038784 -5.8086996 11.618494 14.481364 -8.3823 -2.079302 0.17469859 7.8137083 20.447678 -10.152602 -5.0763874 7.3378696 -11.929036 2.2187927 13.711524 -1.9631599 -19.273912 3.8691032 -5.406418 6.140516 14.817526 5.847035 8.233568 -10.473701 -10.006206 1.5554221 -5.1734657 -5.2204156 12.700972 -3.819984 23.501192 6.678892 -4.9172854 -3.8211193 3.3002894 7.2631407 10.73904 -4.733397 -0.054447487 -0.021347493 9.927565 5.700593 -5.4107633 3.5819983 -0.6592803 -2.1048367 -14.070064 -3.6882582 4.4749045 -4.4778805 -2.990209 0.16862042 0.7900055 0.8054842 9.07108 1.7856487 1.3382697 4.479614 -7.410651 3.2197702 4.1852813 -1.787117 -1.8728466 -2.0559108 2.248371 -9.374224 5.06686 8.663559 0.49592558 -0.9663318 -3.1694531 -2.052851 4.832967 5.838601 -1.3206837 6.0346303 -3.0655055 -2.0162287 1.865212 4.0532193 -2.0971904 5.4610386 1.0440396 -7.4678864 -0.014738382 -9.103445 -6.0064454 2.5720015 -7.4956417 -6.7152405 4.5058646 -2.3626118 4.772843 -5.196533 3.8584964 9.785081 4.550691 -1.5429935 -6.4305696 -1.3004662 3.077547 1.1566561 -5.88707 -4.831383 -0.9623212 -8.068616 -6.250945 -0.4570151 6.711583 -0.45835087 4.007339 -3.0714095 -3.6132934 1.2739222 3.1007328 7.7496457 0.44442588 3.2690303 -0.6415456 2.1618845 3.3674748 -13.443023 -1.407279 -5.6087613 -3.9787416 -8.788332 -3.7297618 5.6519594 -7.685579 -1.7213722 3.1895955 2.0973673 4.4556623 4.925354 4.908314 -1.9240904 -0.5728287 11.87678 16.857834 5.6055865 3.9856203 2.2790525 5.3923516 1.1100439 -8.337357 -8.71882 -4.761391 5.42341 10.213651 -9.55318 0.7601129 -1.6565628 13.823021 4.321453 1.5279533 -1.0788934 15.197974 -2.073334 4.8600483 -10.413288 2.4665303 -4.459293 6.2249117 5.6251683	Ophioglonol 4'-O-beta-D-glucopyranoside is a homoflavonoid glycoside that is ophioglonol attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a hydroxy homoflavonoid, a homoflavonoid glycoside, a beta-D-glucoside and a monosaccharide derivative. It derives from an ophioglonol.
124035	-0.3151188 4.459567 -5.307275 -4.7579513 -3.2045782 -8.636232 -5.165635 2.5710688 -1.5929816 4.62908 8.937422 -7.8915076 3.790668 13.162107 7.1489987 -2.1989243 8.353871 -0.7790437 -15.170309 -0.08813164 -1.2629411 -8.942742 -2.459534 -9.341487 -0.3389067 -3.2033265 3.0680656 15.901848 -3.5307746 -1.9686345 -1.0766613 -1.3923752 5.2044654 2.75039 4.51795 4.8178577 2.6136253 2.133441 0.56970084 -4.2244554 2.6153378 0.78244865 0.67639935 -10.522444 -0.8935461 -3.2173338 7.830389 -5.2272706 2.1874716 7.874029 7.5578103 -1.7360051 7.052574 8.522449 1.1055919 3.120265 -8.647829 -5.9400897 -4.6752915 -4.052782 0.64287317 -3.23035 -2.4335127 6.690623 -3.709253 0.24967226 3.640781 2.2441986 1.1438551 4.9755726 5.3556013 0.2070832 -5.187506 0.92624557 -0.8800081 -4.0950027 -9.722819 9.992552 10.169701 3.2492726 -1.6333579 -4.722845 -1.9736296 0.7304637 1.1550864 -2.209787 -0.6695479 -6.2667365 9.284901 -2.9018228 -1.7181783 -5.0384393 3.0259752 0.31165016 0.167919 3.1478026 3.4981613 1.1908801 -3.8649132 -2.4254248 2.323859 -10.388519 -12.142763 -4.2633877 4.9551125 4.404264 -1.5594585 -2.9532127 3.5743227 -1.9194312 -4.475875 -1.8612438 -6.811876 -3.4002826 5.648219 -8.043565 0.45521572 -0.8461714 4.693829 12.162357 5.8151 1.3605223 0.7173407 -1.3143418 8.702828 -11.836179 8.284945 6.556349 -4.712328 6.5501814 5.0002527 1.5029874 -13.221182 3.6847854 14.550629 4.307491 -1.8284609 0.11719388 11.086215 12.552616 -6.7456512 -3.0718923 -2.8859646 9.114076 9.694944 -14.651297 -2.506576 0.3987451 -12.778434 2.3517573 4.6564755 -3.3103855 -20.923565 6.031136 -0.32520184 -0.72658676 7.961228 5.6291757 4.291753 -10.602782 -8.697991 3.5964801 -1.2718801 -8.033451 5.734317 -3.0476866 10.57073 8.94011 -5.6429825 -5.9169536 -0.54388714 6.799921 6.241147 0.29648492 -2.838727 -2.8021576 7.4224052 5.5306945 -5.160497 2.6338553 4.764073 -2.1372693 -12.6108265 -5.0912232 6.483042 -2.4098706 -7.35642 1.7820132 0.42034692 1.5009805 3.9722373 4.290455 3.3729193 -0.47458088 -4.7022476 0.77416724 7.9499335 -3.3429005 -0.04305646 1.7785275 3.1945233 -9.74225 4.206933 6.117388 -0.19972497 -0.37329644 1.0627735 -5.445775 6.378264 1.0919552 -4.144861 7.2656755 0.7313099 -6.0506763 4.787144 1.8305224 3.0047283 1.5203956 1.3672539 -3.0697937 2.6031704 -4.661052 -7.2433186 2.4324903 -9.210494 0.48264918 4.182478 -2.111206 1.7592605 -2.753268 5.5300474 6.9992476 2.200195 -3.4054685 -1.7434721 0.09877842 -3.1006513 -2.8029428 -1.5460802 -7.59739 -0.24679765 -4.0676994 -5.5298767 -2.3548007 0.18348238 0.2503748 2.7107508 0.8210418 -2.518228 3.0451062 2.0690637 7.3518586 1.6505544 1.7255025 -3.0714567 -3.3192425 5.280613 -8.633468 -0.18901455 -4.624344 -2.4760115 -9.631961 -7.0976725 3.2040508 -9.232311 4.744896 2.1852665 4.5750775 3.218675 4.454462 2.5045874 -3.5564437 2.3435385 12.969039 7.3779936 -1.0948386 4.055968 7.643253 3.1401157 -0.44592217 -16.897411 -1.2616057 -9.527102 5.734742 7.1145496 -7.831251 1.8895445 -0.17584535 12.900123 3.70842 4.049867 2.0534203 10.477146 0.49275392 -0.20191118 -8.59848 4.021413 -1.5342371 2.9347692 4.483176	6,8-diprenylnaringenin is a trihydroxyflavanone that is (S)-naringenin substituted by prenyl groups at positions 6 and 8. It has a role as a plant metabolite and an antibacterial agent. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
7005065	-1.9116151 3.6389222 -0.9506516 -3.949497 3.0413408 -7.2895527 -4.934897 3.0359304 -5.422028 2.8075135 4.3433504 -5.9814363 1.7795815 2.3655655 2.5613194 -2.1843708 0.72188246 -0.8383152 -7.9085145 4.1114583 -6.201292 -2.5364263 -0.86295515 -7.010833 0.8006531 2.0772946 -0.38006756 5.9829283 -3.6284597 -6.5341597 -1.6692609 -2.1703734 1.9764937 4.6741385 0.61995816 3.8997388 -0.87931544 3.6750093 0.83287656 4.0084877 -1.9964048 1.1865247 1.5848408 -1.2144045 -4.326765 -1.8825741 5.58263 -2.0075006 -2.3358254 3.4304602 5.611544 0.33578467 2.3671682 2.8263683 0.3688073 -2.2228882 -0.53263694 -1.9856 -3.5190256 -0.99797076 -1.7683558 -1.9541565 2.5285375 3.820935 -3.248593 2.5666537 -0.32665017 1.1421887 -3.0687263 2.0544646 0.55254936 3.625543 -3.7618148 1.1612341 -3.161171 0.18465728 -3.46416 1.8059916 2.9348047 5.3961487 -1.7882391 -1.6231732 -0.28024268 2.0712068 0.11894125 -2.1293952 0.36742556 -0.536222 4.991415 -0.904175 -1.9761602 -3.0451126 -1.1800503 3.2693632 0.7491192 0.73611903 -0.51469374 -1.1120352 -5.012474 1.9619005 -2.1986995 0.4696617 -1.7837162 -1.246134 0.8126662 -0.9172716 0.45140588 -3.2487063 0.78262144 3.309068 -3.9848626 -3.96133 -5.519864 -0.9434109 3.0504892 -3.5244513 3.6322045 1.911118 2.0401244 5.6362123 0.7913481 -0.429214 -3.8458776 -1.2067444 6.9480667 -5.486705 5.524268 6.36221 -0.5044033 0.6590268 6.7300167 0.9571106 -5.37671 3.2590046 4.0791497 1.2014344 -4.1716013 -3.75016 2.9883358 3.4074955 -1.2054794 -0.9906294 1.0769963 4.778427 9.612002 -5.289931 -1.8916024 3.066851 -6.570073 1.5076244 6.7718773 -3.811406 -8.104464 2.649934 -2.0369635 -0.8725405 1.4484425 0.8917776 2.3357837 -6.6560326 -3.2589726 -0.9916879 -3.804816 -4.0540304 4.637128 -3.514849 7.99398 4.4946976 -3.264912 -2.4968266 -1.9318275 -0.56397873 3.1374745 -0.13579723 3.4677567 -4.281634 7.305975 1.6534364 -7.84347 -4.685687 8.09547 -1.0857751 -4.0438523 0.07240966 5.2254243 3.0080943 -6.550401 0.034071565 -0.5316806 2.2600067 7.699404 -0.5761329 -0.24562544 -4.08689 -5.016937 -0.94801176 1.8259007 1.049953 0.5926392 -2.7326813 -0.8886877 -9.003901 1.9480314 2.4592402 -0.7701717 0.61279744 2.1631405 -0.95783794 6.0135283 2.6391919 -1.2744702 5.663423 1.0219427 1.2513919 4.781084 2.8725522 -4.5147266 2.7681947 0.64912313 -1.7774482 1.6343545 -3.5786676 -6.172536 -1.7200617 -8.931224 2.051595 2.9582958 -1.5342348 -1.3223059 0.11003354 1.258201 8.185683 -1.4375286 -3.9827645 -1.5604384 1.1490192 -0.014142528 0.34451145 2.5588832 -1.1679232 2.0432787 -1.9766871 -0.6859796 -1.3058656 -0.9250877 -2.4150934 3.6315107 -1.8032856 -5.154034 3.008246 3.215718 4.931445 3.0353422 -0.079881415 -4.60159 0.95294285 5.8251424 -4.510695 0.63503087 -4.217795 -0.12460148 -3.2786644 -5.143672 1.3582152 -2.4283426 0.33809137 1.2464628 2.164271 4.184095 2.2386403 0.538839 -2.0417242 3.5306628 7.46812 8.84032 -3.9185107 1.8990552 3.923513 0.74124265 -1.8453958 -6.5829535 -6.427701 -3.4421227 6.376889 4.7689266 -1.2162515 3.7822714 -0.36331078 4.495393 -1.0682957 5.6967444 0.94324267 5.094411 -2.6974883 0.9777544 -4.7679276 1.364006 1.2814344 1.8523818 2.7267816	L-methionine 2-naphthylamide is an L-methionine derivative that is the amide obtained by formal condensation of the carboxy group of L-methionine with the amino group of 2-naphthylamine. It is a 2-amino-4-(methylsulfanyl)-N-(2-naphthyl)butanamide and a L-methionine derivative. It is an enantiomer of a D-methionine 2-naphthylamide.
91857366	-4.956356 8.111125 5.012676 -1.4075849 0.6082785 -25.615892 3.3619864 -0.65539545 15.083271 6.551408 0.10824731 -6.486123 -11.610265 6.092765 6.2101192 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366785 -15.047812 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963483 -8.537881 3.5201426 -3.166449 4.099533 11.654037 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.83428746 -13.337427 6.024906 -2.0362947 1.4981011 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.357178 9.783368 -4.093353 13.600583 3.2138393 20.038912 -0.41594732 -4.7517495 13.490626 -4.584091 -3.7552876 6.6704764 -9.2943125 2.68509 6.658256 -8.997617 0.8906677 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957154 4.747697 -0.79038644 -8.881933 -22.732826 13.487684 -0.31028906 2.8236701 -13.293354 -9.887863 -8.037347 4.2487574 7.9410944 -3.8129115 11.709257 3.6441555 11.226465 -3.7008882 -1.9309232 0.49266824 -0.3122953 6.442786 -2.9663703 -5.651946 11.8098545 3.638749 -0.53201485 -4.7816215 12.958442 -0.9578761 -18.37681 -1.1677315 11.124529 4.427537 -3.0391154 1.9244184 2.431238 7.6521544 -10.370843 7.615937 3.9392736 -2.3972685 18.635489 -12.817228 -5.1573186 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729334 -24.354027 21.824532 11.18357 -15.60464 11.257682 0.5457123 7.1940475 -17.730225 22.747013 26.900908 5.0258827 5.823395 -4.6629076 22.806747 17.912113 -10.264707 -0.66713965 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.33724 -13.343933 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.627548 -5.8007345 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.67499 -15.675987 0.27128237 10.221562 14.771435 11.504003 -2.3691034 -4.4036617 -0.15077205 18.951862 18.426798 -4.70821 -3.593734 -13.192572 2.7359288 -12.779517 1.0429627 1.383408 -4.340349 3.0244102 -10.050365 5.0189414 -0.65269923 9.544186 6.7722225 3.7283998 8.288073 0.8703673 9.529584 3.0175488 1.7790236 3.1550963 3.242601 0.31477755 -2.7119968 6.910839 17.615334 6.1063523 -1.4076207 -1.606561 0.8984368 -0.24386132 10.032388 2.6191208 -3.2796803 -8.916222 -4.641253 -6.219873 11.32622 -3.8611224 -0.1729182 6.8063073 -7.090293 -2.480309 0.62697 -2.4734063 13.039025 -5.8961697 -11.714988 -12.208286 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40473992 -4.2765675 10.449598 2.8601084 2.405508 -8.785032 -4.2295365 -2.2563262 5.117707 4.6394486 -8.071117 7.3378763 7.558364 10.061698 0.7078283 -18.551647 -7.8686614 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.5175898 0.63512284 2.4410276 2.2608433 19.47732 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350577 -2.4357896 3.9907255 0.6903733 13.142957 -12.096896 -7.1040807 -4.1059227 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.48164 -21.035412 -3.535273 -4.2553444 11.556312 5.5166593	Beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-alpha-D-(1->2)-Manp is an amino trisaccharide comprising N-acetyl-beta-D-galactosaminyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannose residues linked sequentially (1->4) and (1->2). It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
129626795	5.4877295 15.539439 0.7821946 -5.3736615 1.8779662 -13.484555 -7.6422 5.809259 -3.322341 7.946468 9.337565 -6.9873643 -1.4332973 4.899944 0.46994427 -1.9658893 6.6453075 5.068381 -19.280937 7.0646324 -7.118677 -8.756896 -6.6803803 -10.781438 -9.478646 7.8077226 1.739124 15.284215 -4.184513 -8.327203 1.375137 -6.346096 -2.7933855 9.486391 18.693277 4.930772 -2.1115959 13.977599 -3.7972271 0.3016948 -2.9658146 -5.2760105 0.35325658 -3.2187665 -14.246459 -1.79003 -0.31395787 4.5518723 -1.2051066 8.469012 9.911009 0.784301 10.071494 4.4723287 7.1258273 -6.8252473 0.48129618 0.8781814 -3.4099715 -8.144767 1.8600783 -11.567546 4.28654 17.30082 0.67112136 -1.9330629 4.5346103 0.07893604 6.8133903 -6.386943 1.2865986 4.8438954 -8.986214 5.317918 -0.31466013 3.249446 -9.125984 12.014806 3.1861205 4.1113977 -9.194034 -2.3110926 2.804437 9.20691 1.715443 -3.5307107 5.8553853 2.0687969 16.29131 -8.914202 1.8154895 3.2689137 6.9946327 -2.639366 -5.4139013 1.1117538 2.1323736 -2.6296506 4.506572 1.4937048 8.457643 3.3579063 -8.819447 -4.4731956 -2.8011217 4.99337 -0.51744854 -0.25072947 2.9960723 12.114865 -8.909011 -1.2842264 -9.612609 -2.5594594 6.694275 -1.7617927 -8.402737 5.137928 10.016763 9.447479 13.704359 3.8625457 -8.744036 1.248221 9.447483 -22.569384 16.504581 15.566706 -6.8190413 12.187823 11.544962 -3.2625287 -8.662379 8.923323 16.192533 -3.5025222 5.629259 4.6566725 17.120802 6.863669 -2.1998904 -1.0800627 2.5505893 9.127867 14.511606 -14.840207 -4.577807 17.939062 -14.586383 2.0967035 5.175755 1.018016 -13.27027 2.2990558 -3.9378908 3.9845462 9.566273 15.564282 18.989004 -6.160698 -17.110498 2.4923098 -7.7526474 -7.90531 6.392557 -2.170492 14.607432 10.273938 -9.638929 6.33727 3.3950899 11.664145 1.0739661 -0.49266106 -3.234645 -1.6057775 17.650257 8.920031 -7.32669 -7.4565625 -0.70293474 2.070552 -10.214299 -0.10935099 9.781994 4.5558977 -0.5106601 -4.1482673 7.6601295 7.19731 7.4560304 14.494066 -0.20755367 -2.6163251 0.5286977 7.370652 6.8348603 5.316599 4.368688 2.9200156 -3.6146874 -0.96818286 5.8755307 6.6113663 8.248791 -3.2750483 -0.17482892 -5.417159 1.8007298 1.9089235 -0.603923 -0.90002036 2.0296683 -11.656753 -1.1972352 2.6142685 -1.7841896 -3.7963364 9.478236 -5.231997 -2.58253 3.0185509 -4.2940416 7.9068413 -18.166641 -1.7227652 -12.740894 1.0263786 -4.7159266 6.6047993 5.457958 2.5666847 -1.6388732 -3.464193 2.9637604 0.029853761 16.079077 -0.8729013 -10.319995 -6.8971906 -0.77735126 -2.844637 0.7050726 -4.7629013 7.599373 1.8976543 -2.077083 -3.2908733 -4.2892137 5.312818 11.727731 2.5421805 -0.7744448 2.7215447 6.1024475 -1.9599776 10.008027 -11.426869 -10.490872 -2.9199774 2.3159916 -5.947095 -1.2623307 -4.8819265 7.3979783 -1.2358003 6.6215835 -4.846657 9.732407 -5.034768 -5.980657 0.61489403 2.50328 -3.093649 10.137189 16.852684 -2.1360419 -8.639019 4.6102066 -3.1803336 -4.2918396 -0.56170595 -4.2065563 0.6485617 9.69842 -1.1777084 -3.8067346 -5.521822 9.964284 3.4085116 6.4866314 -1.4967691 13.004202 -4.804458 4.9726586 -11.012932 1.3526888 0.35059 4.097291 6.665284	2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine, a prostanoid and a secondary allylic alcohol. It derives from a prostaglandin H2. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine zwitterion.
25767865	0.8921244 4.27263 0.626783 -3.6230078 -2.5510192 -5.7178826 -2.367674 3.1763065 -2.0286179 3.3669662 3.5316896 -2.5813894 0.8903624 1.7408535 1.0959508 -2.095947 1.0566266 -0.8501976 -3.5223362 2.8616183 -4.268502 -4.1309886 -2.4779267 -5.468136 -1.4880506 -0.46740818 0.85445344 4.910982 -1.6155298 -3.9012287 -2.6393332 -3.1273382 1.0853661 1.9779378 0.84904283 2.650329 0.6095654 2.9839602 0.57875675 3.863309 -3.2664275 2.2551622 1.8788495 -1.6213115 -0.09695402 -0.9636445 3.2728026 -2.6533554 -2.3586035 0.8177017 7.562249 -0.7385864 3.1519656 3.3076408 2.8090665 -0.08913401 -1.2019743 -2.7472425 -2.522714 1.1033598 0.66201675 -0.8505629 -2.2575889 1.051997 -1.0493073 3.3615727 1.0424906 -1.3238475 1.4156983 1.032049 2.4538393 3.293387 -3.6224036 -0.581278 -3.803564 -2.1639264 -5.746169 1.0673933 1.9494479 3.2111523 -1.2668839 -4.3606386 -0.06701368 -0.6611871 0.6125442 -1.9427795 -0.7225438 1.2994576 2.56062 1.1618576 -1.5752248 -1.0587975 -0.5574602 3.3533454 -0.98916066 0.21710128 2.6968613 -2.3123922 -3.8849525 -1.071727 1.4389558 -3.2894418 -4.0991416 -2.5532005 -0.7337627 -0.65248924 -1.6016405 -4.788864 0.84351224 2.555149 -0.17235395 -3.0409281 -3.2759252 0.616837 3.225866 -1.0507514 3.1671042 -0.43561566 1.9941434 2.105701 2.1312888 -3.052285 -2.0023828 -2.54346 3.2637625 -4.0311275 3.9682622 3.9984848 0.113014996 0.20373146 3.4166422 0.41711637 -6.3252616 2.4272184 3.814969 3.4435039 -1.0426832 -2.3760197 4.0117507 1.8189199 -1.4017239 -0.9631668 -1.4926025 3.3039339 6.715652 -5.5970793 0.84789145 1.3057904 -1.8389118 2.0474842 2.8348312 -1.5338949 -6.3669524 -0.42339402 2.1847801 0.47753254 3.648886 0.641734 1.6652603 -2.8862677 -3.731967 1.1437856 -0.8385957 -2.943707 1.5267034 -4.803507 5.890165 3.1293073 -4.2449236 -0.31257853 -0.23289636 -0.39037263 2.9866242 0.4513799 2.0873418 -2.4349444 3.2257376 2.2261329 -0.05215226 -1.4921391 5.7132807 0.68623793 -3.9286551 -0.84151614 1.2970376 -1.7709321 -7.114847 2.1023386 0.088608995 1.2093999 5.68179 1.4522921 0.7795347 -0.3117286 -5.2515044 -1.2730832 4.065824 0.8101045 -0.48165858 -1.1603864 -3.7994838 -4.8737698 1.4874045 4.008327 -0.9243468 -0.7594019 2.7197645 -0.4332486 4.423212 3.785371 -1.4976962 2.842063 0.3018486 -0.14727862 4.2311325 0.06915925 -3.867256 -0.70519376 2.838864 -0.29305145 2.1863298 -1.082858 -5.2863536 0.37763512 -6.310054 0.42428896 3.26151 0.2344709 -1.3918623 -1.2221323 1.1145043 5.40588 0.26722214 -2.9719186 0.21260037 0.15619889 0.5914263 -1.910286 0.09239215 -0.50433517 2.3408327 -1.2077414 -1.5649576 -1.2628847 -0.23541886 -3.3521247 2.10225 1.905902 -2.5525286 0.41612375 2.2243779 4.263752 1.14531 -0.12660399 -2.3348503 1.0536714 2.8675578 -2.892007 1.8285326 -3.3032432 -0.056596134 -2.5150032 -2.11067 -1.5749786 -4.7691903 0.49770218 -1.6478761 1.3769374 1.4391968 0.555914 -0.67362934 0.44375664 3.4149094 6.7240977 4.9193406 -3.921838 2.7771382 1.5497855 -1.2534837 -0.66797495 -5.194608 -3.6717765 -3.630994 1.447908 1.5451977 -2.4319417 2.4601734 -1.5378641 1.6052816 -0.29311818 5.0760326 1.5700245 3.9958022 -1.475134 0.83241636 -3.596497 0.23379552 0.10532751 2.4762192 3.7366815	3-[(1-carboxylatovinyl)oxy]benzoate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-[(1-carboxyvinyl)oxy]benzoic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1-carboxyvinyl)oxy]benzoic acid.
16723449	4.5991435 7.8189845 -4.436584 -1.9379891 -6.877006 -7.405716 -9.9044695 1.2762983 6.1923456 9.383888 3.6040723 -2.2277474 0.36922523 15.078943 3.440902 -1.7890677 11.564119 -4.0640416 -14.259704 6.335471 -2.4134731 -13.761677 -11.248407 -1.4352549 -8.741869 -0.76882875 2.693163 15.132187 0.6279697 -6.67759 2.5087466 -3.1517363 -1.2286683 7.1015334 12.263709 -1.1493356 0.90300524 6.2296004 -2.9052923 -2.3357806 -3.5034628 8.571334 11.882613 -3.471086 -1.6663146 -10.443173 1.6676987 -1.7125539 1.0236871 8.523649 10.409097 -7.110609 7.555305 1.624154 6.286865 4.0148354 -3.0239782 2.682331 -1.5800455 1.0199493 6.424449 -5.017583 -4.5836444 12.634674 -5.7765183 0.26783675 4.57121 4.604215 3.2231662 -1.7974321 -0.36018038 4.0631866 -7.029525 -1.1150639 3.6396067 -2.9207566 -9.683099 11.037678 6.067711 7.4520864 -6.5973043 -2.3498783 3.919893 7.6116233 1.629072 -6.255518 4.367479 -5.899143 12.938176 -6.1747828 -1.5362164 1.0554954 -1.3816366 4.0286765 -4.326483 0.89184934 5.7001996 1.9203645 -2.6717932 -5.464588 3.0632436 -10.7872095 -10.532222 -0.30522537 5.969012 4.367094 -2.7251334 -8.483826 -0.51746774 2.911954 -4.7131963 2.0779705 0.38251805 -2.1317089 9.003645 -6.4095335 -0.4878496 0.50189877 8.754062 7.431435 2.7135453 1.3295364 -1.960213 -4.525101 6.970523 -15.208592 12.407561 2.645565 -4.5663447 10.712456 5.0237803 4.22537 -13.057003 6.6583414 16.495441 3.3492296 3.1690392 3.3985405 9.857815 13.6769905 -2.5908382 -3.256317 -3.6773052 5.17071 8.673376 -10.023964 -3.884236 6.770672 -10.917258 -0.63056964 -0.65202236 -1.2132447 -13.739308 4.8994856 5.670481 -2.4749823 9.096776 7.8738956 7.538786 -7.647929 -11.826157 3.1709816 -4.453037 -6.3549027 -4.62032 -0.8952021 13.10288 7.700285 -11.534746 -3.2524612 2.5059075 7.709956 3.3874779 3.5797377 -3.510274 -2.6650105 3.411088 11.729606 1.0268227 3.230276 -1.0499606 3.6833258 -9.469954 -2.2739797 1.7449799 -3.282454 -8.119295 1.0746908 4.38592 0.9995841 6.650442 5.8988366 1.8685052 -0.013008388 1.510745 0.42148155 7.79148 -1.4913006 2.8716292 6.3675537 0.6858306 -6.40925 4.593802 12.251993 1.2944524 1.8374156 4.8743286 -3.2242122 6.095937 6.9256697 3.1803455 -0.53249854 -4.0676622 -7.8887477 -1.1117038 5.5566187 0.42022356 -1.3985968 2.6093886 -1.3067064 2.3238776 -4.3781443 -4.6572347 5.3536267 -4.2983384 -7.131093 -3.1076932 1.4767685 2.0140674 4.019852 4.611138 2.883063 7.5034857 -3.3907268 2.1362782 3.049113 5.163431 0.09686099 -3.8388164 -8.869746 -3.4693105 -2.2919807 -6.3194323 -0.40378296 -0.48444104 -3.415714 1.1114707 1.1087782 -4.826996 -8.675671 3.3329372 6.1492863 -3.7255082 2.1396756 2.4893641 6.2743115 5.03535 -7.226964 0.40877137 1.1467876 -6.426492 -0.11120671 -3.7067266 -4.309553 -9.248692 -2.4768467 1.5467567 -0.35569593 3.2850344 0.8912218 -0.6419507 -2.5228546 -0.9008813 9.570285 4.9899483 -4.8739004 1.1765305 2.1978087 0.9619146 -2.337267 -14.810797 -2.4034293 -2.765605 4.895464 2.289845 -9.369801 -8.772123 -2.094565 7.6669445 4.182062 3.896119 -1.6691709 16.210318 1.5571024 -3.037387 -16.872492 4.4622726 -4.652113 0.3671166 8.433499	Michaolide A is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone, an acetate ester, an epoxide, a secondary alcohol and a macrocycle.
70698309	-2.9532306 12.824916 7.7056723 -0.07781422 1.3148804 -32.956497 3.1977713 -1.0378184 20.395615 6.408075 -2.060648 -9.226907 -16.608387 13.703593 8.677608 -4.6121078 8.789904 -13.166728 -39.85211 18.600466 -8.945193 -22.583792 -17.574251 -7.9368277 -15.516135 4.284551 2.85746 9.212513 2.8561316 -8.101252 3.4381232 -2.0514936 5.281658 13.901289 28.704374 -1.3350059 -8.477732 15.830916 3.4060657 -0.5003522 -19.464546 4.7942386 -3.7026494 2.2609413 -4.292441 1.2680078 -1.6367114 11.618867 -1.5263754 33.876312 10.633703 -4.9089108 15.782377 0.8107625 23.59048 0.8547554 -6.911863 14.731759 -6.2765727 -3.3095827 6.0612273 -12.41346 0.37545702 8.990693 -8.627399 -1.7989401 5.47012 7.4103274 -2.7255683 -13.478138 1.0775297 7.813518 -12.9081955 7.7482343 1.4945023 -10.764748 -25.415743 19.279572 -2.715137 3.057198 -11.848807 -11.496434 -7.91599 3.734743 7.619785 -1.8535136 15.786264 4.42183 11.525041 -6.1528225 -0.72699094 -1.8719753 -1.2946856 2.9150052 -1.3364339 -9.361724 13.024199 6.1188827 0.04943697 -5.7578216 14.708302 -0.85988986 -22.019598 -0.2644607 15.926317 7.793752 0.096215874 4.6103115 3.3390965 5.423632 -10.873136 10.86432 9.082271 -4.570555 23.84117 -15.662413 -7.991629 7.004739 17.035807 12.874714 16.178808 5.3934555 -20.285938 -5.726051 8.693702 -31.388216 23.912643 12.150273 -20.479832 12.092565 -0.96882856 5.7257137 -17.210846 24.46628 34.978848 8.226694 9.964873 -5.4195943 22.412794 21.522411 -14.6068 0.8826361 7.75216 5.8849473 35.686398 -9.6905 -13.555618 24.937141 -20.499651 4.602424 16.171011 6.652621 -15.024206 5.123371 -0.99641466 11.102664 29.755754 15.903542 30.62675 -6.761364 -27.957138 2.224455 -12.817649 -0.6791207 9.373082 -3.7660222 46.522453 10.704344 -15.379514 -0.6245972 12.469879 17.683905 13.0342245 -5.2583923 -5.1179857 2.6165621 18.700722 18.06456 -3.9357371 -1.2459052 -18.406136 3.9581413 -15.898883 -0.53927976 1.7786124 -6.9686713 7.3057547 -14.57289 5.144625 -2.5169497 10.00444 8.729272 2.9579327 11.7399645 0.8580708 13.237677 2.2417865 1.5262411 2.8872228 3.4446876 3.3055415 -1.4865925 9.11492 20.938549 9.643395 -1.6904618 -5.5586653 0.96364933 -0.49356198 13.987791 3.7842927 -3.450526 -13.688565 -6.745459 -9.260906 12.679596 -2.9914997 1.334461 8.055071 -11.876142 -4.5766854 -4.3010306 0.7961538 15.649621 -5.801344 -17.049202 -15.667813 3.5241401 9.086023 6.0385585 1.3646517 4.10566 6.094037 4.3634315 -4.9989223 1.218376 19.175863 -0.953997 -21.941769 -9.612536 -7.0578084 -4.1375575 -1.8006886 -2.140705 14.375237 4.9602966 1.8838838 -11.522267 -3.614834 -3.3691833 5.0030956 5.1831913 -11.665531 8.9950285 12.766243 14.307692 -0.7316272 -24.485895 -11.813804 6.5848784 -13.009221 -10.223435 5.255312 -0.6763714 3.1598206 -7.409336 12.271294 7.381471 14.716239 -2.0117643 1.7520554 1.833351 0.4583402 0.5356549 25.480259 24.43729 -1.2333455 -11.379482 11.2668 9.939504 2.8483264 -6.273565 2.2248704 -0.68142384 16.214691 -14.3807335 -10.248851 -7.757 19.86977 6.382077 5.28846 -8.240838 28.012623 -1.452858 7.5964446 -22.294195 -2.9308352 -6.5881705 13.141099 5.94512	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It has a role as an epitope.
12647	-0.48468965 1.8056675 -0.23149395 -2.1520443 -0.28985003 -2.6552415 0.13038279 1.5814308 -1.2049217 0.93646824 1.0219399 -3.9811535 -0.7803755 -0.20798613 -1.1048591 -1.3434933 -0.65608686 -0.61122465 -3.7849324 2.0938601 -2.5234573 -2.7793245 -1.6374747 -2.7883172 -0.9222395 1.2543042 0.3287804 0.86339355 -1.3998655 -2.715359 0.11822803 -0.8434968 0.84586316 2.2431557 2.171374 1.7459599 -1.3100461 2.3960445 0.06334935 2.435204 -1.4257926 -0.2855844 -0.406819 -0.39070612 -3.028234 1.2582233 -0.42125997 1.3877413 -0.9105829 2.4414675 0.96156776 0.537444 -0.119161986 0.8962412 1.0526251 -0.077214286 0.59057665 0.20008853 0.021401733 -1.583061 -1.0393724 -2.2060988 2.6781816 2.9805605 -1.7601815 1.4761285 1.2962136 0.68721515 -0.5504226 0.514035 0.9467468 1.5485932 -1.9956383 0.13397887 -1.5467418 -0.61066884 -0.8281086 1.7998439 -0.06837773 1.5648628 -2.3664055 -1.3702489 -0.3532676 1.3131742 1.4538748 -1.1700195 0.22548148 1.6941518 2.4230294 -0.057968214 -0.57998705 -0.037868872 -0.007832873 0.95951474 -0.27260995 0.63403416 0.13982205 -0.42629266 -1.1307913 0.6476802 1.4854511 1.2104627 -1.736916 -1.3101473 -0.84123623 -0.35095274 -0.3624792 1.3755469 -0.21085078 0.65484273 -1.3097079 -0.91131794 -1.9616005 -0.61394775 0.62790835 -1.1954817 0.81834835 1.5534952 1.0972763 2.7097385 0.8886595 0.92750704 -3.084581 -0.24297053 -0.07630225 -1.3059016 2.8897066 2.9148607 -1.4352841 -0.2709283 2.8904128 0.25217533 -1.87551 1.5152494 2.8860786 0.19857806 -0.42538357 0.36389863 5.2920423 -0.15836157 -1.3800368 0.62437713 0.73030436 1.9554445 3.9462402 -3.463473 -2.203708 2.66571 -1.7751951 1.4803796 1.5648596 -0.6332823 -2.4014573 1.0380266 -0.1371401 1.6051843 3.4903343 2.1798973 2.5857344 -0.3561633 -2.728064 -0.022851408 -1.0320989 -1.9101827 0.58807987 -1.9914049 4.432457 1.4854186 -1.0606874 0.5764176 0.19089127 1.826479 1.1561456 -0.20927636 -0.6587542 -0.61731994 4.9137826 2.5433323 -2.8913734 -3.8163116 1.0601383 -1.5366073 -3.056629 0.2594725 2.2844632 1.6440301 -0.28217086 -0.53530395 1.6226965 0.91100574 2.4333751 2.8485754 0.8214662 -0.9439277 -0.84249306 1.4968003 0.7515001 1.0686692 0.6134855 -0.84157443 -2.3857856 -0.6201514 1.0620788 1.7553921 0.5793317 -0.8091754 0.9605456 -0.08661291 1.4626378 1.3635896 0.6522092 0.63737094 -0.4304059 -0.78038555 0.83704495 0.25764406 -2.1255286 0.17629886 2.5964816 -0.7083249 -1.2587305 1.1602046 -1.7448584 2.2816036 -4.2161107 -0.2197139 -2.4002492 1.1809046 -1.7391144 1.3887614 0.16361576 1.7932305 -1.8417871 -0.99353313 0.24400938 0.2285701 1.8747108 -0.040411137 -0.88501376 -0.7187109 0.1503227 -0.42059648 -0.10370653 -0.027980477 1.0481137 -1.0755998 -0.5979735 -0.89389277 -1.5207065 0.45749366 2.6223683 0.9279102 -0.631741 1.4589213 -0.25152674 -0.19518416 2.2900708 -2.770292 -0.2049934 0.2413887 -0.50655 -2.5274904 -0.1713727 -0.16146906 1.5173973 0.30939674 3.003157 0.3890254 2.11121 -1.2867067 -1.3076406 0.18685338 1.1796211 1.1626368 3.0183682 1.1920226 -0.39817572 -0.8948618 -0.23634532 -0.9605882 -2.3230734 -0.78514147 0.3528031 -0.13968074 3.0708435 -1.7537941 0.26762348 0.2810496 2.0908942 0.48573416 2.9960535 -1.0262184 2.1734989 -1.3752377 -0.4868304 -3.2777565 0.40032184 0.29258153 2.0437388 1.7583271	L-homoserine is the L-enantiomer of homoserine. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is an enantiomer of a D-homoserine. It is a tautomer of a L-homoserine zwitterion.
11966133	4.899021 20.374214 3.3056655 -4.855843 7.929401 -24.64883 -2.8257086 15.213792 6.6056957 12.632846 13.0609045 -13.025636 -2.1396055 8.733066 4.896698 -7.1782136 7.9275723 -1.6475585 -33.027534 14.552739 -18.9564 -17.578949 -20.034786 -14.801144 -15.4534855 6.4602633 3.6785395 16.374104 -6.450335 -13.672556 -0.08667961 0.48353794 4.456102 15.666727 18.084522 6.737416 3.716176 17.608795 0.8461174 2.6431422 -12.30405 2.0532258 -5.324264 -7.443336 -19.323305 -0.03498149 7.0437512 1.0217323 -2.2424924 10.016334 18.244463 -0.9650072 11.394905 10.776369 17.462143 -4.333309 3.3869328 -0.8405345 -8.3535185 -14.025788 4.1366367 -10.539245 13.057333 15.346373 -6.634364 -0.95688957 6.157107 2.5026684 4.7434015 5.0880003 0.9203434 9.118301 -21.132261 8.550044 -0.853634 2.318814 -18.11907 9.118518 5.8043456 7.1909237 -8.327775 -9.703586 -1.4153631 9.107305 2.0418167 -2.737329 12.214342 6.9857507 15.816893 -9.781114 -5.389179 -2.0317972 6.078972 4.546057 -6.838317 -0.7604092 14.20715 -2.9721944 5.705808 3.0052588 9.781429 9.010193 -11.374693 -1.96539 0.21247411 -3.4255152 1.8856337 -0.3027565 7.3215528 21.176899 -17.603695 -4.9866877 -11.524386 -2.4276812 13.930264 -3.5362597 -2.2935362 1.4898363 12.215425 12.755854 15.778403 -1.2189664 -25.836615 -0.18782535 10.219154 -20.087135 28.263258 14.113165 -3.9967017 20.49577 12.683359 1.5566136 -17.081861 19.801323 26.827501 0.53793794 6.8588786 0.40163442 27.10857 17.066235 -0.8838907 -5.520522 5.0479164 16.858019 26.904192 -21.93862 -7.7237625 26.665884 -24.896935 4.636687 17.040543 0.8843188 -22.831398 4.0868163 -7.9662986 6.331838 21.265862 20.448868 23.41276 -12.415596 -14.052278 0.49031234 -22.76101 -9.353495 7.937751 -11.7981205 30.958702 10.947567 -15.140265 -2.852736 6.6715546 10.751908 13.048681 -7.1496825 1.9539142 -6.85007 24.325659 9.300489 -2.4381423 -3.815335 1.9884782 -3.3595333 -6.6240025 -2.4423974 16.222101 2.173299 -1.1436534 -4.9047155 2.433983 -2.348515 16.915224 10.872313 3.8535738 -5.40148 -5.7955947 8.10343 2.2550652 -3.0558996 -2.8550177 -2.6486752 -8.200889 -11.217228 12.709643 16.029305 2.8667126 3.9029007 1.9606073 -3.0782862 11.555074 13.19619 4.8399715 5.2115707 -0.22988886 3.8641527 1.3876905 12.778499 -5.978731 8.089529 11.896411 -0.88814783 -3.1876268 -9.243942 -7.5672874 8.78605 -15.76533 -11.033277 -6.266024 2.087727 1.75919 -2.6052628 -0.6069464 12.363299 -7.672326 -4.746993 -1.070616 3.0549178 17.78468 -3.5865824 -2.8625815 -5.132031 5.979939 0.8504517 -1.7722673 -4.0898433 12.367442 -3.4594908 1.3002319 -8.767806 -3.1210387 -1.7331399 14.539806 8.018647 4.902996 0.9024394 -2.570221 8.263756 4.2308125 -21.542217 -4.626662 -2.5661757 -2.9880972 -9.610779 -4.4288297 -2.241227 6.91078 -4.359905 9.496955 3.4228413 8.596641 -6.564365 -0.576827 7.3778553 13.533097 -2.8645265 22.635555 5.7516117 -3.5420575 -13.641149 -1.2660578 2.9142075 2.0879977 -7.3066273 -7.4005437 0.1901873 12.598747 -11.512911 -0.00823918 -6.0552197 8.850949 -6.2652445 14.452812 -5.214421 15.306708 -5.852817 2.4621518 -17.856962 -2.5776906 8.582335 6.490829 7.5732746	Beta-alanyl-CoA is an acyl-CoA that is the S-(beta-alanyl) derivative of coenzyme A. It derives from a beta-alanine. It is a conjugate acid of a beta-alanyl-CoA(3-).
11114482	-7.1930456 3.3809047 -4.4229994 -2.383064 -2.6755223 -11.071571 -12.423096 1.629514 3.1880014 0.46182173 16.074768 -17.833878 -0.44565618 30.107658 14.236063 -2.7545383 13.296517 -0.92456484 -26.872238 11.766785 -4.9858437 -9.158017 3.8484693 -8.165954 1.0981966 -1.4537973 -3.8835845 18.367828 -5.497382 -5.216487 1.9562132 -2.4773011 10.000521 10.000731 2.5983655 8.916827 -0.18899658 4.358952 4.4194407 -4.871203 1.0327697 4.454848 -6.293422 -16.588602 8.615657 -7.555731 16.324688 -11.72014 7.6031814 12.281879 11.68109 -5.4844046 6.6907015 10.446478 -0.36021125 4.2603683 -10.915115 -9.534626 -9.0171995 -5.107402 -5.40162 -4.8229327 -6.497857 5.3157983 -1.4014912 -5.7839303 3.1533322 7.3039994 0.4544224 8.026632 6.6159277 -4.7930837 -2.5286658 0.5956174 -5.940162 -6.284125 -14.54754 22.599722 17.277205 18.202448 -1.5487772 -9.526687 0.4071927 0.91389626 2.6610713 -1.0404558 -5.163267 -7.4279466 19.360622 -7.681526 -6.0006227 -8.640753 1.2919312 -1.288023 6.3377385 4.640498 5.2060313 3.148343 -3.7965937 0.16441825 -2.5446029 -16.894619 -13.263616 -2.9532042 7.3248067 4.4340115 2.5258088 -12.916884 5.7297926 -1.6957039 -8.949706 -1.2595469 -7.362699 -1.0117126 14.978242 -5.918437 0.96421635 -3.7136772 6.922009 11.447941 11.125096 0.85121304 -7.6749516 -5.043452 14.515042 -15.143068 12.331486 7.998974 -12.01208 5.5224805 5.832147 3.8922353 -16.435085 3.3524182 20.924053 10.747202 -2.727467 -4.6225924 6.4318 20.156063 -9.236368 -7.4973736 -8.422598 8.921425 18.402601 -10.869631 -2.1718714 0.50042105 -11.023994 0.20700774 13.835807 -4.3838167 -29.57156 5.9421124 -6.6872506 6.23452 11.904857 2.1308317 0.29958975 -15.107523 -8.853102 2.6255186 -4.212952 -6.371983 20.802486 -8.991317 17.02851 12.3297825 -6.4550138 -7.4413733 2.1434846 5.837488 10.006666 -4.5078387 3.6637385 -2.3235736 7.9824367 4.823612 -5.7682233 4.8353066 8.477319 -1.8680671 -12.960525 -7.0585823 6.0168004 -6.892906 -13.307554 10.03406 2.5401814 4.1312027 4.991697 -3.2911477 1.4706371 0.97249997 -10.643421 -2.8299587 3.0763226 -8.172892 -2.688819 -3.6511736 4.185044 -11.595977 3.0213537 5.6314526 -3.0650136 1.5542462 -3.039143 -4.0914607 8.356718 4.4548616 -6.208797 11.72035 -0.8667054 0.018756822 6.441699 2.6791294 -0.12526126 13.520927 -3.2871065 -4.3107605 4.189101 -16.810163 -9.444552 -3.1878655 -9.858247 -5.702574 16.583147 -7.4262047 5.181055 -11.660742 9.303679 19.615366 3.992566 -6.1333413 -5.642413 -0.46552935 -3.1201503 1.3721331 0.6803211 -4.693326 1.2822533 -11.566836 -9.351386 -1.7090181 3.5612478 -2.0817885 9.605836 0.5113641 -5.1313753 0.81415987 0.045553274 9.264517 12.412953 -1.2317264 -8.091286 -2.4811883 4.003605 -10.562869 5.1536503 -13.292294 -0.14216307 -10.369384 -9.662825 10.7528 -13.159287 2.6901126 -4.652657 0.65692717 0.20998809 10.674935 9.282856 -9.306995 0.76512444 19.748943 18.645512 -5.0649576 10.842362 10.252196 7.375557 -4.0485654 -20.692999 -12.719102 -14.722212 14.10268 13.222481 -10.286869 7.3950233 0.75192344 14.202075 1.4377261 0.29568183 1.7479553 16.558502 -6.888834 4.7930036 -6.748446 0.60133004 -2.263952 3.6282518 10.349813	Asperpyrone B is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.
42614123	-2.7983518 4.86006 1.6431499 -3.4068797 -0.23203067 -15.148789 2.0551472 2.2072873 2.7797801 2.370136 1.2344816 -7.0587344 -3.7814605 0.33663875 -0.24306917 -2.3396974 1.5761229 -4.2520986 -15.612894 9.391146 -7.422968 -10.567537 -6.602239 -7.3438387 -5.1188145 2.6560981 2.9861898 4.506217 -1.444526 -6.323516 0.5714335 -3.0471542 2.486918 7.935403 8.797539 3.308472 -3.520523 8.751042 1.22985 6.0473485 -7.0111666 2.177953 -2.636725 0.80859494 -6.964394 0.11911275 -0.6519375 4.894323 -2.87822 11.764633 5.9881434 1.0380052 3.6612737 2.9561534 8.73488 -0.29050565 -0.17279975 5.691472 -1.1646662 -3.2009957 1.4838003 -6.183775 5.580552 5.794944 -6.946472 2.8412044 4.6597867 3.1290157 0.15603842 -2.499582 2.0085118 5.953305 -9.11303 1.3852202 -2.6591227 -3.5493245 -9.703651 4.4132967 -0.6910181 4.627793 -8.528989 -6.2007504 -4.5496144 4.5621142 5.262266 -4.62397 2.980596 5.2573934 5.8044777 -0.1782697 -1.8690437 0.5371944 -1.1166246 5.6630673 -2.0615053 -0.3366241 3.801113 -0.5171633 -2.4141302 -0.55868953 7.088572 1.7119074 -7.966205 -3.277767 1.9963304 -0.95384854 -2.110632 2.1655846 -0.3992841 4.6617084 -4.067998 -0.2284535 -2.4326518 -0.18014884 6.2090178 -5.369278 0.51675814 5.128973 5.3744073 6.0951734 5.205293 1.0586487 -8.9789505 -2.4296389 3.3840358 -10.6167555 12.020418 8.431365 -6.3967004 3.6044135 4.761189 2.889235 -8.995144 10.107607 13.410683 0.42417687 0.47515172 -1.7605424 15.592613 5.1051207 -5.0684204 -0.3950662 3.0337303 5.6316624 16.450233 -9.561158 -5.617147 11.324632 -8.101869 2.2710938 5.1753674 1.4135396 -8.160574 3.452532 0.57676244 4.384904 13.260509 7.5140886 12.453857 -3.1192324 -12.53117 -0.12856822 -5.5035214 -3.6982179 3.0078506 -6.027224 18.898352 5.6688495 -6.053825 0.46410003 2.1680584 6.4825125 6.174134 -1.0786724 -1.9637076 -0.73294014 15.003062 9.856251 -5.8356366 -7.007539 -0.62829554 -2.296164 -7.456409 1.4465332 5.464138 0.9985513 -1.2141212 -4.219733 4.822315 2.2900872 9.470197 6.219584 2.959638 -0.2902806 -2.6345103 4.877579 3.9507492 2.6796975 2.5701199 -0.9219373 -4.8401747 -1.6560318 4.8316884 8.652755 1.844799 -2.0368543 1.8257995 0.95340496 2.7163758 5.5394616 2.7984374 -0.79224694 -3.386656 -1.3943608 1.0186647 4.397989 -5.798791 -0.9182013 6.4082804 -2.5708299 -1.6642045 3.6227145 -3.6709409 7.642162 -8.887316 -3.9525015 -8.433354 4.3671184 -2.5349665 5.9307914 0.093655676 3.3028612 -3.5886602 -1.1011176 0.36382776 1.0510294 7.385563 -0.24189794 -8.106247 -3.2864587 0.8949541 -0.6635235 -1.118599 -2.1525228 5.299193 -1.8251414 -1.1443447 -4.47015 -5.124266 -0.28603265 6.5543065 4.326663 -3.9919806 4.8826017 0.4296469 4.4720173 4.0628743 -10.38342 -1.1086136 2.4704814 -2.9187572 -7.0837517 1.6853938 -1.9461884 2.5225754 -1.1199528 7.4788074 3.5580416 7.499415 -4.2556424 -1.6663979 1.2122753 3.8632128 2.6184602 10.388178 6.8404837 -2.6930904 -4.614563 0.2403118 1.361284 -2.9340713 -1.3576894 0.76430917 0.4003483 8.099897 -5.153985 -1.5156454 -0.86614 7.098466 -0.27702713 9.44166 -6.263211 10.816442 -4.5807533 -0.18504643 -11.913156 -2.0921156 -1.2659372 8.280348 4.869775	Bacillithiol is a thiol that is the alpha-anomeric glycoside of L-cysteinyl-D-glucosamine with L-malic acid. It has a role as an antioxidant, a cofactor and a bacterial metabolite. It is a glycoside, a thiol and a monosaccharide derivative. It is a conjugate acid of a bacillithiol(1-).
16623	4.299241 8.080452 -2.6907723 -3.2020764 -7.3158975 -9.513511 -4.63173 -0.065785475 3.0200691 9.607371 8.333312 -7.2684655 -1.6228158 8.913359 1.8963025 0.36476094 13.262526 -1.7579908 -13.109101 7.525081 -6.2822843 -12.521726 -9.608316 -1.5541656 -8.190454 2.1958966 0.16355781 15.607952 -1.8999987 -8.625438 -1.6080811 -1.0732143 0.05581407 7.866474 9.865172 2.626824 -2.4135036 8.626895 -4.185404 4.51279 -8.589988 5.1756506 11.204294 -4.0874934 -3.2670307 -1.7231958 1.9159352 -1.4763576 -5.7440453 6.092497 7.5853734 -4.597014 5.2163353 1.8173742 4.9892845 7.950866 -0.84624434 6.056554 -2.7137792 -0.15618342 6.442806 -7.1704454 -3.7854335 11.917363 -5.024981 -1.5729697 4.473571 5.2705975 3.8191073 -2.5985699 -2.6725082 3.8620517 -7.852347 0.8176326 5.5586834 -6.214742 -4.3451014 10.487105 5.433271 6.6590476 -4.097076 -5.798804 -2.1094432 8.549052 2.8689508 -7.5359387 3.9351804 0.051322594 14.980362 -6.0522714 4.350985 -0.19456789 -2.7819996 4.587318 -3.979629 7.227203 1.5242264 -0.5237169 -4.30395 -2.8755293 1.4687171 -10.259477 -11.259235 -2.625321 3.7039607 3.106129 -7.598928 -10.364939 -5.4708343 11.035245 -9.650614 2.2686794 2.1693091 -0.74149597 8.239758 -4.318488 -0.99229956 -0.33138114 4.307761 8.350268 3.0007699 3.0191824 -7.0478306 -4.3616548 8.950177 -12.969195 11.185877 7.8044806 -3.727842 11.678495 5.6689777 2.3024058 -12.108504 3.8025484 12.701553 5.163985 5.951928 4.3280954 14.409611 9.068427 -6.858015 0.44674504 -1.0988706 6.4700193 3.6236408 -10.783533 -8.522585 6.540315 -4.809108 0.9141612 -2.3919735 -1.7751458 -10.030075 1.0587763 3.5827239 0.68411744 10.148472 6.643042 9.791179 -4.3687267 -10.537259 3.120056 -9.304611 -5.003034 -9.9847975 -4.532414 13.528442 3.509107 -10.153501 -1.226586 1.9239862 5.1980753 3.2039933 1.8962116 -2.4966702 -3.4043295 5.632863 10.5745325 -4.2336683 1.9649292 -1.484139 4.4396243 -12.908752 0.54365826 7.2025056 1.2705091 -6.011687 3.620976 0.96074134 3.1521769 10.518863 8.931885 7.861937 -6.7963834 1.6573069 1.847501 11.727619 1.7832028 0.90855896 1.4405168 -1.2710241 -1.0676261 6.3268547 9.325115 5.956063 5.2863555 5.112349 0.814059 3.3272514 8.691916 0.07508743 0.19971353 -3.314332 -8.219805 6.545805 1.0632832 -2.8408542 -5.799491 2.9828439 3.5403147 3.9030294 -2.272295 -6.5298433 3.9188774 -4.909436 -6.362004 -1.0934625 4.038505 -0.69132376 3.3919325 2.217848 0.47571573 2.3049226 -5.10073 1.2507327 5.4808908 6.318404 -0.77687454 -3.9054782 -9.788442 -4.663449 -0.19368982 -5.794782 3.8075159 -5.176019 -6.0995817 0.8680525 5.779358 -2.6668806 -4.125866 6.216549 0.74206966 -4.7754326 1.4684557 -0.9740651 5.5096674 6.5224285 -3.0402086 2.482901 0.77647674 -5.8641872 -2.3658931 -3.927469 0.18627027 -4.822897 -5.1380916 2.0541077 -3.4533517 4.915507 -5.168954 -1.7230958 0.92570764 -1.0224373 10.373103 9.80367 1.5412837 -4.503581 -3.0136788 -3.2815123 -7.0535007 -11.901609 -4.1108847 -0.1464704 0.6712515 1.9731843 -7.3438573 -8.885371 -1.5156367 10.757279 4.05569 5.7079625 -3.4521904 14.973186 1.1085185 -2.54895 -11.607185 4.0723596 -2.5176857 5.137529 7.3831234	Hydrocortisone succinate is a derivative of succinic acid in which one of the carboxy groups is esterified by the C-21 hydroxy group of cortisol (hydrocortisone). It is a dicarboxylic acid monoester, a hemisuccinate and a tertiary alpha-hydroxy ketone. It derives from a cortisol.
70697807	-1.3726133 5.9489408 -0.04100078 -1.8114613 -2.5299475 -12.05756 -6.0306845 0.27522257 4.2957172 3.4327147 7.7056136 -10.093371 -2.2971282 14.937099 6.149474 -2.848926 7.5225983 -3.3220334 -20.080767 8.644558 -3.5627923 -8.401616 -3.1968474 -5.8013434 -5.055894 0.63851154 1.1208388 10.1637535 -1.3674871 -4.5451627 1.7496728 -1.5526232 4.8964205 7.633896 10.196355 3.6064198 -0.44888973 4.6970377 2.4192693 -2.1495066 -3.4489758 2.0499353 -2.7088034 -5.35941 1.3225874 -2.215288 5.0162225 -2.1412387 2.4522688 11.068779 7.9171124 -3.0346873 5.4038563 3.6093771 4.873722 1.0526965 -6.1907105 -0.731744 -3.212365 -2.693413 -0.59240234 -4.2418375 -2.367519 4.396276 -1.8646624 -1.3651403 3.3149033 5.391061 0.83328784 -3.171721 3.480552 0.67463607 -4.513383 0.9782171 -1.156179 -4.826736 -12.250139 13.650384 6.4302397 6.438491 -2.9936717 -6.1441708 -0.6230896 2.5522287 2.3277445 -1.488563 1.1128455 -2.1407778 10.719064 -5.977177 -1.8122212 -3.0740383 1.5846487 -0.18948437 0.49269274 -0.5325672 5.077539 3.046712 -1.6852002 -1.3959898 3.4671316 -7.183912 -10.288022 -0.88716733 6.5901437 4.209046 1.3750584 -2.9428205 3.8857741 0.4043719 -5.87936 2.3998623 -1.2770026 -3.4306204 10.430078 -6.195239 -2.7180076 1.7597837 6.850889 7.8449106 8.204231 0.70171094 -5.972027 -3.6983156 6.903258 -14.674087 11.039943 6.2757463 -9.227162 5.7234397 2.1573305 2.2333968 -10.223357 6.631361 16.0181 4.433691 2.9890575 -2.5799341 8.564391 13.154118 -4.565546 -1.6880528 -0.5595185 4.9777055 15.9133415 -8.346807 -4.3660455 7.878457 -9.091145 -0.4207275 6.9487996 -0.44309834 -15.148431 3.8936033 -1.726796 3.0545392 9.483061 5.0398054 7.7807527 -8.05917 -10.156987 3.0087397 -3.7052488 -3.436381 10.341807 -3.218924 16.483418 8.370898 -5.558406 -2.3659406 2.6284275 8.460832 7.172824 -2.4634612 -0.8050457 0.62211174 8.591717 6.671602 -1.6814247 2.6773114 -1.4350839 0.050031513 -9.793316 -3.639079 2.2033997 -3.6623232 -3.3749788 -1.052166 2.0926397 0.7778082 4.3680477 2.5946789 1.2790933 2.3312595 -2.6491492 3.684252 2.6162682 -3.0550973 0.7319335 0.6974388 2.8507996 -3.4027743 2.1750088 6.8350306 1.242805 -0.60263395 -1.8883324 -3.9566402 4.1180687 3.9349463 -0.9971339 3.9325078 -1.2591395 -1.7084471 0.2731378 3.443804 0.5448669 4.4888034 0.60634893 -4.8193097 0.41467977 -6.11877 -4.2107477 2.9524786 -5.313227 -5.328249 2.0521555 -3.2812066 2.842129 -2.7130146 4.816685 8.216123 4.0086026 -0.7363856 -3.1454127 -1.5743991 1.9478037 0.3569437 -5.6566644 -4.7967753 -2.0217547 -7.032406 -4.614312 -1.1117082 4.384866 1.2522421 2.3981378 -1.839806 -3.9031544 0.4604723 1.7316066 6.2734866 1.4900625 2.161372 0.84226507 2.1780858 2.823618 -9.283903 -2.228592 -4.301194 -2.4624794 -5.391365 -3.061309 3.2254274 -5.902819 0.17274632 2.7847903 1.6073803 3.1259198 4.0478163 2.5058382 -4.0142603 0.27375197 5.95367 10.553543 4.3221207 4.429719 2.894796 4.9641476 0.32248887 -8.611708 -3.2028613 -4.9479923 5.57225 7.737034 -5.3681674 -1.1818386 -1.136101 9.813353 4.403374 0.7404242 -0.78948855 11.90146 -3.086943 3.6209965 -7.6725936 0.044704534 -1.7137809 3.2192125 5.30632	C-2'-decoumaroyl-aloeresin G is a member of the class of chromones that is chromone substituted by a methoxy group at position 7, a methyl group at position 5, a propenyl group at position 2 and a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Aloe vera. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor and a plant metabolite. It is a member of chromones, a C-glycosyl compound and an aromatic ether.
3373	0.054438293 6.574252 -3.9800186 -2.673751 -0.48774987 -5.9000063 -9.480167 3.5692353 -0.529016 1.7699555 5.6887927 -8.406865 -0.43984237 9.437003 0.02645357 -2.32685 5.163994 2.0277996 -8.414737 4.254399 -4.600641 0.51161605 -3.10713 -5.136865 -1.8807833 -2.8932927 -0.68220264 6.151991 -2.0760593 -4.6150675 1.1758034 -1.1630872 1.8824886 4.1261835 1.7399352 1.8998265 3.7147088 1.808203 0.045578897 -1.9431798 -1.7596756 2.6374066 1.1763246 -4.8258896 -3.285527 -2.5774927 4.8501534 -3.1919303 1.4920479 0.028546693 6.2689705 -0.8969979 2.5261536 4.383326 -2.8066344 -1.1174794 -1.4266354 -6.0022335 -4.792905 -2.377626 -0.16120373 -1.027139 -1.7196609 2.9512649 -1.6980274 1.3959318 1.1623571 1.4929838 -0.56030065 5.7074995 -0.26265246 -0.16380286 -1.1367518 -0.62984306 -1.9500238 -2.0588717 -3.8225565 7.2006865 8.840637 7.1322966 1.4753551 -3.2761114 0.32642728 4.3461285 -0.32044497 -1.7218091 1.6770021 0.46742317 10.49833 -6.5480413 -3.5968351 -4.5792265 0.96416324 -0.43679747 -1.6398052 2.9992743 0.7411832 -0.8622431 -3.5714672 2.148582 -2.1762037 -4.206329 -5.298564 -0.04297176 1.5533835 1.5591199 2.391546 -2.8103626 -2.7542517 5.55843 -1.4142147 -2.4555635 -3.1171584 -2.9113812 6.222923 -3.0945327 0.49637282 3.1902552 3.9826362 5.034194 3.1463623 -3.5835536 -5.7112617 0.065004185 5.8010664 -4.9918656 9.149577 5.587054 1.854399 4.3589764 5.583988 -0.5641436 -8.916396 4.1779313 10.380788 4.291626 1.1643825 -0.5267462 3.6576552 7.3193192 -1.1890048 -0.014208764 0.14814574 3.0129867 7.705949 -6.490428 -4.3950486 5.2996817 -5.515998 1.372792 6.746985 -3.751886 -9.827015 1.4168236 -2.4683363 -1.735453 5.121368 3.5354471 2.9139223 -5.2999287 -2.977488 -1.2276533 -8.303977 -2.338354 2.2644973 -6.6580353 12.348447 3.4370334 -4.5696163 -2.263867 -0.19062057 -0.9501207 9.125644 -0.41707015 3.633401 -3.6756918 3.4553883 2.3329587 -3.137183 2.7570705 6.3572636 0.25827354 -3.7101123 -3.7410543 6.023706 -2.0072923 -5.914631 4.8730707 -1.2669994 1.2441348 8.549878 -0.94607574 0.26843035 -2.2291036 -2.96014 -2.5130136 1.3129141 -2.5592163 -0.5300898 2.1080365 3.5924072 -6.171459 -0.29788646 1.9411325 0.25344694 4.3124037 2.210748 -4.263224 5.9591575 3.390528 0.059824526 5.527363 3.6703799 5.0186725 4.6945534 3.941648 -0.36922923 1.0473806 -3.2087598 -0.78481126 3.50018 -9.974086 -7.2055902 -3.3283656 -7.719244 -0.22247551 3.8804092 -4.09049 1.9933368 -4.2846813 2.7310894 7.944042 1.9435942 -3.2658818 -0.6043823 2.2356575 0.35591364 1.94828 1.3366036 -0.67443806 0.2996268 -7.4243894 -6.009936 2.8240862 -0.867517 -2.9304519 6.077108 2.1228483 -5.202283 -0.09311927 6.43463 6.5501 6.103126 -2.9711921 -4.868255 -0.05358216 2.75333 -4.7386622 1.2632935 -6.893976 -0.400531 -2.7849166 -6.30822 2.6943464 -6.027557 -1.3210946 -1.7817408 1.574684 0.6175648 2.5818572 3.7592347 -2.7310247 2.2590818 7.8151474 10.844516 -3.6951466 1.4320846 1.7447975 -2.6361985 -2.1970315 -7.606447 -3.3090196 -4.5319257 5.981435 3.0050755 -2.027576 1.4886653 -3.2055297 1.8499877 -0.47628996 2.5330138 1.5046146 8.823295 -4.617698 3.1893008 -6.336802 1.4792446 1.771035 0.22063898 4.5153427	Flumazenil is an organic heterotricyclic compound that is 5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted at positions 3, 5, 6, and 8 by ethoxycarbonyl, methyl, oxo, and fluoro groups, respectively. It is used as an antidote to benzodiazepine overdose. It has a role as a GABA antagonist and an antidote to benzodiazepine poisoning. It is an ethyl ester, an organofluorine compound and an imidazobenzodiazepine.
5460763	4.991775 8.930058 4.279255 -1.6471906 -0.43847054 -11.222855 -0.20900309 4.405024 5.6551313 4.5203123 6.4002585 -3.365579 -3.6222985 3.6963036 1.2166522 -4.2761045 2.5568807 -1.0676955 -12.128413 5.0403867 -6.144097 -10.015963 -8.8609085 -1.3801169 -8.513266 2.4353745 0.112490475 4.518502 -2.4727807 -4.9400864 -1.9142627 -2.0712214 1.0300488 4.0767984 9.239252 1.3336978 0.03277441 7.0762215 -1.7825555 -0.63507134 -7.582754 2.586346 -0.0021313876 -3.8801994 -3.7203498 2.7618082 2.8462093 0.16242696 -2.969746 1.7519605 8.480855 -3.5041006 5.6910634 1.9820669 7.8158064 -0.16826025 -3.0350025 1.2194959 -6.100635 -2.5804248 5.1283517 -4.4298005 0.9046361 6.5480676 0.5333816 0.43142158 2.6494465 0.8798192 3.1498764 -3.8253682 -0.7824677 3.3074174 -6.973759 2.279966 1.4609523 -0.08606166 -7.7960553 5.1089125 0.1463281 1.6118072 -1.5690873 -5.2956195 -2.752547 -1.4776947 -1.5990603 -1.5388632 8.533885 3.7423472 6.1983447 -0.7616619 -0.24628541 0.38992316 0.84580684 -1.4532852 -4.400784 2.551419 9.289909 0.41565245 2.4899468 -0.3091907 6.531778 1.918285 -7.29714 -1.1853676 -0.7592599 -0.68166256 1.5589812 -2.8738508 3.7536352 5.519992 -5.909975 -0.060167268 1.7978814 -0.044056535 11.526158 -0.21766582 -2.2107713 -3.759449 5.456043 3.0954285 7.6151924 -0.13789567 -13.113975 0.28347114 3.443208 -10.28774 8.188297 7.108727 -1.2372478 6.936663 1.5522505 2.2562718 -6.9998517 6.7131476 11.957106 2.3196657 8.559573 -0.88161826 9.277325 5.214391 -0.022776213 0.01971224 -1.0542464 2.8189356 9.687652 -6.8076973 -1.7491796 10.61826 -5.0522575 1.4011248 5.2735705 3.6712267 -9.102583 -2.2307994 0.8312441 5.099136 8.427517 7.9803424 8.032425 -1.9221553 -6.0688195 2.4170625 -6.6579895 -2.8874063 1.9758182 -4.369331 12.793684 2.3852162 -9.725177 0.23698205 5.9240346 7.6191483 4.5223436 -3.3911061 -3.2139647 -1.4451108 8.600372 4.8161945 5.2693877 -1.0144427 -5.394866 1.5978508 -6.247864 -1.6874286 0.3696592 -1.1528995 2.4977953 -1.8477857 2.2879713 -0.4607343 2.9454567 7.474808 1.2189181 1.6258645 -2.0436614 1.954754 4.671954 -1.0159869 -3.9212215 0.36378628 -5.4891753 -2.2742097 5.126912 8.453387 4.7370353 2.071664 0.89078635 2.1107304 5.0471725 7.73728 0.16468516 -2.3892703 -4.2551 -2.9793694 -3.426166 0.61076224 0.14554647 3.2892165 8.126746 0.9018248 -2.9770212 -4.0827117 -1.7037722 4.9911113 -2.8275928 -7.3720803 -2.7249188 -0.12760466 0.8602083 0.21625793 -0.2458402 3.5703733 0.9247894 2.1451285 -1.0463121 -2.107099 7.0429897 -2.7704477 -3.8595483 -3.2609375 1.3302367 -0.12931421 -2.0934238 -2.7280402 7.1213865 -0.27943137 -1.5852898 -0.09060763 1.6122341 -1.5813267 2.023803 0.053522363 -0.99605834 1.3459733 1.8865855 4.1228166 -1.5454718 -6.8332963 -1.9854693 1.2801183 -1.6896329 -0.78380376 2.9449737 -0.87270397 4.0367928 -3.2574706 0.7898612 -0.7478578 2.440989 -2.8869007 1.6639649 2.8212466 3.8024805 -3.0002728 9.363531 7.634534 1.4742357 -7.3805437 1.013158 3.9443073 3.6588328 -5.8785286 -5.5891843 -0.20296237 3.9396448 -6.352481 -1.3269464 -3.688487 3.8179185 1.5407795 5.479648 -1.6737351 8.03387 -2.150274 1.7935834 -5.3316646 -3.7673993 2.0824661 5.8724685 5.189976	Alpha-D-fructofuranose 1,6-bisphosphate(4-) is a D-fructofuranose 1,6-bisphosphate(4-) that is the conjugate base of alpha-D-fructofuranose 1,6-bisphosphate. It is a conjugate base of an alpha-D-fructofuranose 1,6-bisphosphate.
91972235	11.01227 11.070638 5.370867 -23.524496 10.1771555 -13.098307 -9.67159 22.258451 -20.343178 12.746295 16.211908 -36.034504 0.20351397 -11.080529 -9.653017 -11.419157 -9.999203 20.970709 -29.285995 -5.2547507 -21.969961 -14.623246 -3.7120361 -49.260586 -9.057991 38.125813 1.595542 32.139347 -19.200382 -17.918211 6.078601 -18.258604 -3.653937 19.008915 23.910103 15.920042 -25.606966 52.21297 -12.862379 25.959255 -11.5823765 -37.009842 0.6385087 -4.0601716 -34.409496 -2.1386378 -11.793841 11.143954 -1.6986389 23.795467 22.81817 11.0954 20.564405 18.752333 18.280598 -26.807932 6.6457386 -3.1574144 2.2259438 -9.078325 -7.5526686 -39.55819 2.0033665 46.686043 26.86202 -3.3160825 -4.8035674 -3.2964392 10.60595 -12.115886 -3.614122 -8.712399 -14.529276 21.363655 -4.1358175 -1.0212545 -0.81937647 20.652859 4.1955113 3.107209 -25.907522 -7.78555 2.6965325 25.316946 7.6894174 -2.4459183 16.155382 9.43377 43.647118 -23.32527 12.838871 27.121136 21.704824 -9.115854 0.8184488 -2.8410597 1.0587064 -1.0553582 18.574575 28.542692 19.8327 18.469667 -20.423782 -1.1069293 -28.00278 21.61377 5.6230974 6.7386527 13.795681 37.605286 -16.20454 22.111307 -26.561333 -4.5047607 10.251564 -6.479309 -1.0703075 12.734527 24.335367 36.1602 41.99805 17.377293 -30.680016 -1.8777031 12.570784 -52.83559 25.229269 38.128014 4.961719 20.789022 43.304554 -27.91728 -14.445767 14.69363 24.433332 -9.456412 24.155033 13.179195 46.31479 -6.1107225 -26.628633 4.2746778 3.7844565 19.364296 37.66253 -48.31726 -18.301046 39.74506 -27.118336 5.8578944 10.694291 0.40510702 -23.292324 6.829881 -20.485146 13.32642 24.233662 36.134346 51.396965 0.45278966 -35.80512 8.249333 -23.174389 -29.181831 25.527645 5.4897614 19.339912 35.057854 -15.301971 27.419731 11.813265 30.599499 -7.3322935 2.0843475 -10.41579 -4.3562803 44.388195 20.482903 -46.59009 -49.32706 4.55124 7.3648753 -16.193562 4.2894425 27.900816 14.815176 -4.5834045 0.2436321 23.40252 35.682198 7.3291373 46.14056 -13.768543 -1.79233 -4.774755 8.130453 -1.9542196 27.203104 20.83339 6.479913 -25.539312 -3.9707775 13.67764 12.501701 8.754743 -32.70413 2.7234788 2.0798662 -2.1944203 1.3612864 -13.381436 -5.657614 20.317383 -35.34134 0.9654133 -4.8194885 -28.008718 -7.656208 28.007832 -16.630886 -10.2929535 15.915041 -19.156673 16.372124 -65.88796 4.615952 -20.440214 -1.957224 -25.76184 30.168467 -1.8097606 4.563651 -21.540298 -13.104158 0.9070798 0.82095826 41.748318 3.4303586 -12.837164 6.4941807 -5.588334 -16.130503 9.782518 -7.1396823 12.325396 13.58024 10.621234 -9.381927 -13.250727 25.322203 22.521957 -3.7963443 -7.2533574 14.000254 4.192994 -8.02996 21.377953 -32.305813 -29.17611 -15.547571 3.7812912 -21.143635 -1.6944293 -15.203001 17.624762 -0.41054505 0.4600311 -29.585888 29.729538 -11.4104 -22.514038 -15.638612 1.6201324 6.4208484 3.7133608 37.5097 -15.307412 -20.103916 24.242723 -19.060259 -19.340647 -10.2192335 -12.714861 -11.38361 31.971844 9.9639435 3.0616841 -2.2936273 25.609783 21.74625 26.797203 6.7003536 23.275633 0.2500368 11.180823 -28.58643 23.900545 -5.1692944 16.664808 21.71317	(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate is a C82 alpha-mycolate having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid.
11430	0.7678675 0.4389482 1.0089864 -1.2582831 -1.6147914 -2.225788 0.17706437 1.0890994 -0.13931198 0.990117 1.7999634 -0.573534 -0.26613283 -0.9381149 -0.30904442 -1.8383913 -0.71319115 -0.39457238 -0.5039489 0.77328116 -2.039402 -1.96618 -1.4323854 -1.2424337 -0.43173248 0.22676638 0.56205994 0.5098556 -0.33805946 -1.7383343 -1.2348385 -2.4295902 0.54173726 0.7442093 0.6189918 0.6535072 -0.068742655 0.86452645 0.13672961 2.8951719 -1.7644057 -0.5425277 0.59851676 0.21696717 0.30771044 1.5257196 0.94812554 -0.5485368 -1.4575355 -0.3967472 2.647125 -0.4196065 1.4898114 2.217761 1.3928237 0.5821426 0.93461293 -0.57117915 -0.78146005 0.37816542 1.1438292 -0.42234275 -0.75660044 -0.6696186 -0.35482395 0.5444152 1.4925888 0.18706161 0.20915912 -0.77718073 1.615033 -0.14951904 -1.9207611 -1.6144484 -1.8766503 -1.4486815 -0.8733853 -0.80564886 0.32333556 0.2595402 -0.5069612 -2.2206028 -1.397255 -0.452932 0.4426539 -0.72811514 -1.5095346 2.3622837 -0.7361201 1.2594395 -0.45752254 0.58740574 -0.9046896 0.42164025 -1.2737969 1.1442326 0.95294183 -0.5057146 -1.0582489 -0.29555732 1.2722745 -1.5141505 -1.0631849 -0.9190018 -1.2861235 -0.5791836 -0.42680264 -0.6201419 0.4135415 0.3088229 -0.48268563 -0.07090989 -0.12507191 0.3259562 1.7641097 0.43225253 0.58716303 -1.3003448 0.56342757 0.2271969 2.349448 -1.6767868 -0.83518773 -0.8157728 -0.010927446 -0.6786522 1.3105264 1.150871 0.23569469 -0.13788082 0.34760725 -0.11151567 -1.5557473 0.5183297 0.91917473 1.6113664 1.2529314 -0.81479686 2.4088266 0.08982886 0.29546076 -0.30817133 -0.4338312 0.8810408 1.9141828 -1.306377 0.0011487752 1.5853691 1.3068165 0.04812202 0.055447422 0.075283 -1.3290577 -1.3086232 0.5732009 0.1734792 1.9116427 -0.42337954 0.28905442 0.7512656 -1.8079747 0.48574284 -0.42067695 -0.7679139 0.7385766 -2.9672556 1.9010808 1.1804881 -1.3572545 0.826104 0.5788254 0.32799244 0.6973486 0.28248653 0.8059107 -0.35644323 0.74108917 1.3776826 1.3640653 -0.93624204 1.4552076 -0.12650673 -1.3641772 -0.047716714 -0.75706404 -1.1196269 -1.6612288 1.4065592 0.7767034 0.75730604 2.0272264 1.7440758 0.16602351 1.2168095 -2.416846 0.54147947 1.2037506 -0.1656569 -0.16396347 -0.8888332 -2.0915105 -0.6923874 0.78728473 2.7462137 -1.0351478 -0.68112034 1.4787633 0.38949448 0.90560997 1.2547292 -1.12576 0.09980344 0.0035990793 0.06191012 1.9035286 -1.243317 -1.6524501 -1.320629 0.273135 0.9197573 1.1162398 -0.56899184 -1.7678047 1.2561142 -1.7702892 -1.0945897 1.0263455 -0.16026025 -0.4263958 -0.8944872 0.28439707 1.3829126 -0.6509134 0.68183833 0.72043943 -0.47835243 1.0364804 -0.66846627 -0.2743823 0.37504655 2.234463 -0.6812457 -1.7033744 -0.27926734 1.3733239 -1.020046 1.1134896 1.8663497 -0.7694691 -0.34824026 1.6867028 0.9451087 -0.14714551 0.8329492 -0.7418394 0.019970892 0.8021825 -1.2097528 0.8229868 -1.175663 1.6484511 -0.827037 0.618838 -0.35460535 -0.94042987 0.120362476 -0.28119564 0.34390932 1.8071009 -0.17273258 0.8162709 0.727877 2.7150846 3.4082444 1.4847608 -0.28943667 2.1541524 -0.007482954 -1.6887764 0.0460439 -0.7150326 -0.6813753 -1.0566092 -0.8031267 1.6958826 -1.0264885 0.41791144 -0.32160237 0.097178906 0.38199863 4.1271234 0.0029700957 1.4749155 -1.5339632 0.12607256 -1.5825789 -1.091956 0.15125172 2.933266 0.03675691	Potassium carbonate is a potassium salt that is the dipotassium salt of carbonic acid. It has a role as a catalyst, a fertilizer and a flame retardant. It is a carbonate salt and a potassium salt.
53469	-1.563973 6.5496287 -5.9961896 -5.3258786 1.8484325 -5.642766 -9.737896 0.32218003 -0.27797192 -7.3607903 7.829632 -5.3400893 -1.5467755 4.3535514 1.5609609 1.9260149 6.612998 0.6437541 -15.520981 7.3723316 -7.0969133 -7.629457 3.3229494 -7.3817496 1.6222155 -1.6895797 -1.2772235 8.404857 1.6539208 -4.111487 -2.3774083 -5.6773634 11.121497 9.7406435 0.92156976 11.289591 4.0793505 1.4951342 3.1223037 0.35982704 -6.6530075 -4.049673 0.85209095 -10.174585 -1.9099382 -1.8956382 7.7644863 -9.6056 -1.0634723 4.247341 6.381488 2.5209622 9.006007 7.053876 2.9145246 5.8891096 -7.4421744 -3.2715847 -8.033885 -1.8759166 1.725622 1.8127277 1.6542455 5.4619884 -3.39072 4.261386 3.672423 7.2366467 -3.949894 6.795988 4.6865454 6.2780375 -3.0555692 -4.2837687 -3.7012274 -1.1750797 -0.20165129 5.301342 13.707393 12.116936 0.83240473 -6.4382486 -1.4018706 0.8251003 -0.46673554 -3.9594958 -3.5133798 2.118363 10.3265505 -0.6090406 -0.48758638 -4.1206584 0.08107826 5.6242704 -1.7686633 5.6247663 -3.1471746 3.334841 -9.023537 1.8279485 6.8287034 -4.081749 -10.518941 -3.5673785 1.3805524 -0.20746106 -0.88961333 -0.6915873 -0.11153742 1.9914821 -2.7308347 -6.499198 -3.3924775 -4.2505107 2.492332 -4.7209296 3.8222132 5.4481316 -1.3522444 5.3150797 3.396768 -9.304268 -5.5909333 -2.9519641 6.1165113 -2.6339924 7.8219547 1.9378114 -2.2896876 0.52805513 5.5031857 -2.422955 -13.480128 10.281454 10.5635 4.6276045 -1.1527042 -4.536778 6.823334 6.202816 1.9513075 -3.9210682 -2.4306502 0.37931532 7.2920594 -12.963159 -5.7588906 6.7380733 -7.9737887 -3.4575377 6.876695 -3.0522294 -10.080997 0.99286294 2.1279027 -1.3266615 11.002583 -2.5187263 -5.7733154 -5.860292 -2.172167 -1.6382726 -7.588973 -2.8044634 4.1716037 -8.610635 16.800512 6.1589594 -7.018888 -3.5009286 -4.2275624 0.79446113 10.739723 -5.8143992 3.928457 -5.243766 4.5758066 -5.1262927 -4.864423 -0.2933808 6.7025933 0.8337495 -5.300092 -2.9063525 5.2089977 1.670278 -10.887912 5.548525 -1.1438359 -0.53320426 10.424333 1.9721888 0.16601583 -1.3997074 -8.304307 -3.8042092 3.7086763 -7.86082 -1.7764333 -3.5748706 2.5722444 -12.236142 4.1168995 2.2205842 -0.6250481 1.1964662 -0.513798 -2.097216 6.175761 0.028755423 -7.8873806 10.56946 5.5435643 1.6200877 7.6954207 -0.8165931 -5.137814 -1.9794296 -2.5778685 1.2629645 5.59725 -7.046013 -7.7531195 0.8396839 -3.1568992 -0.2634249 5.9986434 -13.57817 5.029036 -4.7446876 6.2247043 8.835207 3.0261574 -0.58529764 -1.0516582 1.5233567 2.0862334 -0.13437335 -3.634304 7.2056146 -0.37555447 -9.212527 -2.780008 4.829352 -2.897661 -3.1211967 8.472182 2.8369868 -7.481617 -0.6939217 1.9001321 5.5325503 4.644707 -4.639272 -7.5086184 -4.5650024 8.967851 -1.4599549 6.720764 -7.3148866 -0.38032216 -2.4219732 -1.9808362 4.1758714 -7.511017 -2.5837355 -0.36172795 3.3082476 2.5284173 2.0984387 6.1126294 -5.394342 4.7176137 12.933643 10.473828 -8.683427 1.7663989 8.94841 -4.661654 -0.03618104 -13.169883 -6.123841 -3.9413586 6.6212053 0.79351443 1.8873702 4.9569654 -1.4001988 0.98975235 -6.618423 3.313652 3.7924154 2.1200209 -7.763699 6.4241543 -1.3278677 4.726618 7.211906 -0.4861932 2.5199206	Tecloftalam is a dicarboxylic acid monoamide that is the mono-(2,3-dichloroanilide) of tetrachlorophthalic acid. It is used for the treatment of bacterial leaf blight in paddy rice. It has a role as an antibacterial agent and an agrochemical. It is a dicarboxylic acid monoamide, a tetrachlorobenzene, a dichlorobenzene and a benzanilide fungicide.
9837272	2.7397842 3.8445454 -1.8318026 -3.9827092 -3.7185225 -6.4925566 -2.4891508 0.05580288 -2.222881 0.6639732 2.650456 -6.202711 -0.88129616 0.3259482 -2.0992005 -0.71082234 1.8108004 -0.1373352 -3.4344132 4.1159906 -4.723539 -1.3048903 -4.295397 -4.056497 -2.9433427 0.5702641 1.1805544 5.388962 -1.9702952 -2.2283988 1.4327605 0.14799936 -0.24209985 4.800049 4.8399677 0.56773514 -0.38706544 0.6825992 0.093136266 3.1381533 -2.9810636 0.38334358 1.3579391 0.19515374 -3.7023675 0.31892782 0.79546416 -0.4447717 -1.0438141 1.8205838 3.2622783 0.91839343 -1.4981805 0.8281082 0.6741036 1.8968952 1.5853156 1.0236003 -1.7572469 -2.1702724 0.45522475 -4.047847 2.3565106 5.455774 -3.9512217 1.9623144 1.9925244 3.135464 0.23763826 0.67577076 -0.25361022 4.4834323 -4.8977065 -2.5110548 -0.95961535 -2.5251 -3.0469499 3.400666 1.7231574 5.885355 -4.321508 -2.3547897 -1.9113978 6.0702777 3.4429016 -5.5520506 0.06866722 0.67421913 6.21786 -1.9196179 -0.7556467 -1.7661142 -2.6660068 3.5414095 -2.5837562 4.366747 -1.4514937 0.36933473 -3.173726 0.24318711 1.8323885 -2.8070526 -3.5144997 -0.81089735 1.1657103 -1.2925975 -4.2458982 -1.7096369 -3.2610793 3.713947 -1.2095001 -2.8187382 -1.6912915 1.7645724 3.4132624 -3.3698003 1.2366599 3.3553882 3.2613506 3.9701974 -0.0444756 0.41457275 -2.7095897 0.6566127 1.9254098 -4.4057784 7.2740703 4.9024754 -0.19909582 0.73399466 4.551524 0.9957226 -6.2800336 4.056802 4.8468566 -0.446074 0.42642513 1.9316342 6.2702622 0.96201336 -1.4483823 -1.3504815 1.0114317 2.655323 4.097042 -5.134462 -3.1858659 4.774257 -1.5803896 0.8283722 -0.48806122 -0.7226589 -2.7009563 0.8793075 0.5037634 -0.2951113 2.7493804 2.4338646 2.9767559 -1.8936551 -4.367203 -0.8430134 -3.749371 -3.4549048 -2.9085135 -5.0441375 8.3254385 3.0462906 -1.9129027 -1.5526195 -3.448696 2.290996 2.406072 1.0065608 -1.409347 -1.6142821 3.1255803 5.5378017 -5.5309434 -4.471011 2.855894 0.0232258 -3.5316916 1.3135839 3.7565453 0.96194196 -0.83799326 0.55278724 1.242521 3.8900263 5.285356 2.8925467 3.3293855 -3.7142732 -1.7401189 -0.2733729 2.1041512 0.7966324 1.1759284 0.14642476 0.4817554 0.17265826 1.4047983 2.9982095 0.47349775 1.4263606 3.8221617 1.5080707 1.2761899 3.822322 2.6879497 -2.1813161 -1.7502153 1.3297415 2.248455 2.573392 -1.6112428 -2.4826758 0.46175414 1.3657755 1.8187443 -1.4768186 -2.6013432 -0.8819777 -4.0835614 -1.0942006 -3.21856 0.75165915 -3.8871047 3.987066 -0.3260168 1.5388354 -2.7275174 -0.8785713 3.5086603 2.3901825 1.3888674 0.42234057 -0.36363813 -1.2486054 -0.9373702 -0.59388626 -1.7725108 0.80592424 -2.3295274 -2.2669659 -0.9803659 0.68740875 -3.9709976 -0.6218054 5.36394 1.99578 0.41137096 1.2654228 -1.1549556 2.8338733 2.4174743 -2.6230214 1.529601 -0.12860054 -2.166518 -1.1953428 -1.6403075 1.3761561 -0.014857307 0.06718968 1.500133 0.8885693 3.8903413 -0.4471248 -1.1306758 -0.8995875 0.09704782 2.1777253 4.9567385 -2.3535945 -1.0374762 -1.5759616 -3.9712503 -2.412215 -4.077406 -0.6009958 -0.77634704 0.9226905 2.1003745 -2.4083161 -1.0219942 -0.21302648 1.9281759 -1.3869745 5.2204146 -2.2058554 4.480393 -3.6323986 -2.9237804 -6.335397 -1.258973 -1.5233144 1.2597828 2.0313697	Val-Pro is a dipeptide formed from L-valine and L-proline residues. It has a role as a metabolite. It derives from a L-valine and a L-proline.
70788982	-11.957267 22.946829 -15.746104 -2.9817724 5.072573 -27.150705 -17.309843 11.399267 -14.273548 9.452238 4.8615522 -27.150368 0.45719007 11.307119 -1.2822304 -4.75391 4.694169 9.065794 -36.198708 13.996407 -21.46128 -13.867986 -8.775389 -29.897142 -6.550994 7.7517023 -0.29167652 24.047176 -14.8508 -19.938562 -7.6572075 -10.775205 12.291678 16.06208 7.207976 15.0995655 -3.0738888 8.75746 -5.448784 10.898747 -7.388694 7.6681924 0.82425153 -7.4016447 -25.110405 -13.44392 13.634332 6.2407312 -1.1261802 16.332216 16.795416 0.87784517 10.264734 12.613204 -3.7414083 -8.555755 -2.3946614 -11.660585 -12.603067 -6.6108527 -6.253608 0.76445776 6.3712378 18.667755 -10.741379 6.569807 6.531487 11.618665 0.60331464 5.271522 -0.7942622 20.099491 -16.512114 -2.2768652 -1.9605691 -10.00667 -20.420027 25.728746 17.48652 28.643719 0.85366404 -19.40201 6.9596467 18.841722 -2.992551 -6.796443 11.669293 -1.7095743 31.700802 -12.519583 -4.026606 -14.237942 -0.61078286 10.078335 -8.033726 10.827677 -0.6595897 -4.1324425 -19.467077 -2.0048099 -7.1966715 -6.7251644 -26.038088 -12.098696 22.739882 0.61907893 5.5045915 -16.498363 0.10972183 24.547161 -12.347708 -21.40834 -27.137146 -7.804024 25.619844 -16.24818 19.492804 7.928708 10.525165 25.339664 6.825475 -3.3740573 -33.854115 -9.280604 29.751945 -32.043148 33.605724 23.037018 3.437656 16.548431 33.31965 -10.082848 -24.151592 19.938635 33.89189 8.980096 -0.69375163 -11.278279 22.469587 19.635466 -8.387509 -5.4164195 2.6234682 25.778942 45.29272 -22.553377 -10.249886 20.062355 -27.229465 7.206694 28.657516 -10.490904 -47.598614 2.7583413 -5.502613 1.5235347 35.28471 8.706956 18.89726 -28.47179 -20.041243 3.6385322 -30.158232 -14.956731 14.395243 -19.431337 46.49364 20.874464 -16.967659 -15.563567 -7.1819677 6.810408 26.880592 -7.7387886 7.536997 -18.602642 24.847946 19.007095 -27.7556 -8.258223 22.377647 -5.464441 -22.199858 -11.738984 26.618847 -2.788941 -15.211412 11.856161 9.281814 1.3655975 35.015587 9.094869 6.0694227 -11.944279 -20.067616 7.412945 11.864784 9.190675 0.58861375 -4.46635 -9.309791 -35.19629 13.031806 18.355288 4.2664957 3.5346985 7.937651 -9.168143 14.945167 12.793275 6.0223827 20.26912 11.421104 -3.3551874 24.078922 8.365589 -13.502542 1.5313965 -1.7671552 -9.935359 12.757579 -27.702568 -22.43558 -1.3922123 -42.867733 -6.127263 8.2269745 -6.851562 -7.7358 -4.7130322 2.1852005 26.035217 0.90611553 -6.27922 -6.5575147 1.3904762 10.709886 0.15899612 3.9146025 -2.9412081 5.525615 -17.660173 -11.254455 3.975299 -0.111130506 -19.98927 7.790544 -3.358299 -12.298054 9.778221 27.416014 20.937756 -2.8456185 2.0881078 -20.357233 7.995715 23.866035 -31.702997 -0.016982317 -16.162586 -6.355442 -21.52198 -25.567423 2.7476485 -19.274164 -4.108829 1.6319306 4.9482226 12.433097 8.888459 -0.6665852 -6.8871355 3.9616811 28.500729 35.324627 -13.714974 6.376593 5.6201544 -6.9423213 -15.047568 -35.43206 -27.094118 -18.78768 16.767363 25.215504 -18.74607 9.148245 2.149127 28.388596 -4.4455805 13.541333 -9.168971 34.249123 -8.3411665 5.9011073 -21.460152 13.935197 -1.7554462 4.2068987 19.140924	Pasireotide aspartate is an aspartate salt that is the diaspartate salt of pasireotide. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used for treatment of Cushing's disease. It has a role as an antineoplastic agent and a prodrug. It contains a pasireotide(2+).
107475	-0.42638808 2.5627866 -1.0347843 -4.932332 -4.40178 -5.714666 0.3676247 -0.25314748 -2.6492229 -0.96115136 2.9405723 -6.7531304 0.49399963 -0.1958956 -1.758652 -1.9037592 -1.5091639 -2.1104522 -5.989736 3.222615 -6.5270653 -3.9526951 -1.093741 -3.8917425 -4.119853 0.28240055 1.6104856 3.3948557 -1.4390074 -3.7417614 1.7356355 -2.3603168 -0.70593756 5.626243 4.57814 3.4511654 -1.7687765 1.325559 -1.1663382 5.4963517 -0.890348 0.23083079 -2.4959042 -2.4242299 -5.202532 -0.6053912 1.3489898 1.5530086 -0.9506805 4.1763506 4.578401 2.0768802 -1.1333987 2.4999094 2.7256598 1.1587514 3.8451545 1.2815425 -0.29061177 -2.9997904 -1.2318251 -4.8106675 4.915715 5.613561 -4.4039993 2.7507398 5.153303 4.053913 -0.64859825 -0.30493376 -0.66472375 6.092362 -6.6463966 -2.8361604 -2.3320072 -1.139374 -4.135985 1.0716454 0.7454622 6.606206 -4.0359974 -0.5117189 -2.4531298 5.4531446 3.0758116 -4.0823827 -0.482633 2.2977805 5.665225 -0.2957556 -2.0518987 -2.0430026 -1.6956694 3.0646398 -1.6930828 4.734381 0.33296597 2.1031654 -3.8544288 1.3140004 2.3238068 -0.588217 -1.279308 -1.5102897 0.27245393 -3.2807698 -3.9886434 0.54172695 -2.5562317 2.6677163 -2.3427427 -5.5008516 -4.7791305 0.77564526 0.83690405 -1.1080298 2.1924202 4.502734 1.6880476 3.8327165 0.8817692 -0.041636817 -2.7572682 0.462286 1.7713403 -4.369039 7.3328576 6.465132 -0.6882535 -0.42062676 6.7813716 0.18865433 -5.1016345 2.4429102 3.3876896 -1.129586 -2.4422266 0.9552134 8.013117 -0.9378723 -2.5475276 -1.8008864 -1.0907669 2.5029132 4.895702 -7.472551 -1.9973804 1.8279727 -2.272033 -1.0713811 -0.81084365 -1.9833916 -5.255808 3.3834648 1.2187673 -1.3206006 2.3620546 2.012784 2.9614882 -2.857485 -2.658348 -0.002866201 -0.8395421 -4.780015 -0.79721606 -3.2739644 6.2524786 2.8511822 -1.8003094 -0.3891045 -2.7888293 5.3054805 0.8661427 2.076813 -2.0220537 -3.3041842 6.3686786 6.083702 -6.63096 -8.4727745 3.3527107 -1.1316913 -2.8211827 2.5371745 3.9836404 2.2023985 -2.0947733 2.1606305 2.7661285 4.415173 4.268176 4.2178397 2.4831684 -4.9075274 0.9838182 -1.8200314 2.848871 2.2623022 1.2607273 -1.1781774 -1.9518595 0.8588296 1.4257611 2.964077 -1.3563975 -0.53294504 3.8783467 1.2709509 3.0643709 1.2867507 2.4885798 -1.7840613 -1.1992584 1.5322618 0.9798063 3.5811234 -3.0906317 1.1140201 2.6071754 1.1670132 -0.9296963 -0.06895386 -2.9716249 0.93402207 -6.1475024 0.6735037 -2.5899181 1.9190867 -4.544456 4.1970577 1.3048806 4.453426 -4.8049273 -2.6334364 3.6632378 0.92678833 1.6625034 -0.2877877 -0.6619937 -0.3927909 -0.57629013 2.6093087 1.5520008 -0.12569416 0.7259427 -1.6067295 -2.1178863 -0.82690144 -3.2803988 -0.46525276 3.893516 1.2624179 -0.9059669 2.5808716 -1.9088008 0.5509947 2.663048 -0.014690973 1.8881621 2.1926122 -0.10789651 -2.1260436 -1.6697288 2.0940647 1.2096238 2.1303477 2.6587708 1.8673489 3.0646665 -2.941962 -0.5088283 -1.9455045 -0.20892635 1.7121627 4.8968897 -1.835862 0.693754 1.1154134 -1.6172928 -1.6861749 -3.6337795 0.77365875 -0.4276647 3.6469119 4.4784513 -0.122726485 -0.77772146 1.6538947 1.8905325 -1.3122644 6.7355185 -1.2418951 3.7976248 -6.003411 -3.5696511 -6.0620117 -2.452916 -0.04925519 1.4084911 1.0761164	Val-Val is a dipeptide formed from two L-valine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-valine.
6992102	-0.3805142 1.0306724 1.7162997 -4.3348594 -0.4944131 -4.4117603 -0.057053834 2.3344162 -0.94081753 1.768362 3.200495 -2.7809315 -0.10410939 -2.3124406 -1.2930758 -2.9442127 -2.264177 -0.27200934 -2.1481776 0.4355736 -4.2150707 -3.5946813 -3.5475514 -3.848607 -0.98176855 1.815032 2.3759475 1.8441806 -1.4021405 -3.3714218 -0.32648376 -4.078971 -0.011414789 2.1377816 2.420451 2.016664 -0.7958058 3.0606127 1.0267243 4.190712 -0.94673693 -2.699767 -0.6650045 -0.4130013 -3.5956073 0.8686361 0.062293842 2.0636241 -1.9291527 3.89198 4.6223607 -0.07979457 2.4631581 2.943263 3.7795777 -1.5895116 2.1820157 0.2824168 -0.9606855 -0.14918378 0.8502643 -1.4042506 2.3636034 1.6908977 -1.9492483 2.7530868 1.8670523 -0.15892458 1.4641675 -0.45585823 0.8218731 2.0068302 -3.9185894 -0.15901436 -3.0035846 -0.14793304 -3.241314 -0.21755056 -0.052125305 2.2668328 -4.484921 -3.1372955 -1.2329683 2.1484518 2.231464 -2.308567 1.5479714 3.0633 1.9825038 1.7610348 -0.12096372 1.8023334 -0.36896226 1.5817083 -2.2538235 0.16326676 1.3620872 -0.3906862 -1.2273018 0.07791096 1.8533375 1.2868849 -2.7109563 -2.5802379 -1.4326836 -0.9732934 -0.8139984 -1.3691573 0.88181084 3.1312401 -3.2153027 -1.4295926 -2.764262 1.4186362 2.742635 -1.4192423 1.2173829 1.024385 2.6206658 2.6989455 3.64977 -0.20361125 -2.6564093 -1.295032 1.4134978 -4.531323 5.215947 5.4536743 -0.20188534 1.4619532 4.248275 0.76908094 -3.4272056 3.4065711 2.4153528 -0.049098395 0.4089706 -0.61724067 7.7048564 0.07582432 -1.0242345 -1.0525806 1.4336808 4.5054016 4.6099963 -4.9615593 0.41846007 3.5100288 -2.6882014 0.35451078 0.39200705 1.2828833 -3.8420067 0.0695426 0.6006434 -0.10362385 4.4402413 1.8773249 4.5635123 -0.21116899 -5.582707 1.0954529 -1.895578 -3.7487144 1.8383412 -3.7424896 3.4652379 2.5731447 -4.4809465 2.6859655 1.1980438 3.817109 0.29702297 0.29426703 0.251799 -2.3651266 5.9656506 4.8238955 -3.5112383 -6.8464727 3.0503292 0.291553 -2.1216054 1.8783039 1.4492077 0.4030723 -1.9392712 1.1270707 2.4508808 3.21574 3.6708946 5.4777074 -0.1505662 -0.99552727 -2.9264798 1.0193856 0.6047553 2.206069 1.7123088 0.05024468 -4.218341 -0.91978455 1.3655391 3.334077 -0.7960382 -1.7326722 2.4008353 1.6612296 1.452877 2.572875 -1.3159924 -0.61515903 0.1375758 -1.9182715 0.5880747 0.96557134 -3.6761425 -0.9231331 2.379776 0.42081422 0.39534667 2.7070932 -2.750544 1.8998852 -4.7737365 -0.20531759 -1.0419974 0.9057545 -3.6203947 2.844493 -1.122767 1.2499138 -3.5707974 -1.3117013 2.284013 0.39415163 3.2231324 -0.51935893 -0.9066508 1.6805712 2.9819384 1.0523111 -0.31928 -1.8129226 1.731075 -1.7987988 -0.7830912 0.93991315 -2.8373828 2.045272 3.39388 1.4100024 0.2391561 2.5935092 -0.8998884 -0.69218695 3.0360868 -3.8869946 1.3501989 -0.73940593 1.5250385 -2.32572 0.24399516 -0.75989234 0.9631005 1.0182931 0.62970936 1.4767421 4.5159106 -1.4844872 -1.7048502 0.6488769 2.6010554 3.1492124 3.6351137 -0.32534778 0.77203757 -0.2672077 -0.9983398 -0.2465893 -2.369799 -0.009255588 -1.6510082 -0.27234077 4.38965 -0.78779507 0.034894433 0.28186038 2.5465965 0.30840015 6.38607 0.099025555 2.972667 -2.4006078 -0.55477643 -4.551131 -0.42686233 -0.50971365 3.651257 1.0180217	N(2)-acetyl-L-ornithine zwitterion is an amino acid zwitterion of N(2)-acetyl-L-ornithine arising from migration of a proton from the carboxy group to the epsilon-amino group; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a human metabolite. It is a tautomer of a N(2)-acetyl-L-ornithine.
90658267	12.905907 24.316574 1.8836832 -9.940402 0.1203731 -29.688536 -10.143462 13.994368 6.756192 22.535 24.066404 -19.894419 -1.1058267 19.42761 8.738749 -10.072243 14.408104 -3.770545 -37.999733 17.288422 -28.047709 -24.956629 -28.166021 -16.58331 -25.822803 8.34724 4.8297777 33.967606 -8.9144335 -20.757534 -1.2991365 0.57835513 0.7793596 20.43036 29.085129 8.5862665 2.503203 20.115257 -4.789639 5.176497 -16.484041 1.6616454 6.8233566 -9.606922 -17.03999 -2.3944416 11.840062 -3.4902523 -6.601212 11.214458 27.508686 -6.089642 17.955887 9.328634 20.685163 0.75137347 3.598547 2.5757422 -10.509108 -12.045075 11.507934 -17.107859 4.6314626 20.329136 -7.3885946 -0.37047037 11.122828 5.658575 8.4728365 -1.5697688 -2.7853138 10.008677 -25.182009 5.3865657 2.4493043 -3.5813196 -21.301563 15.610534 10.888615 9.629709 -11.29543 -12.136151 -2.9110832 14.943293 5.336217 -10.16861 16.855478 3.6816258 28.536598 -13.403001 -0.27346146 -2.9578598 3.16943 5.526293 -11.698965 6.971588 13.888399 -1.3235451 1.0114836 1.1903079 9.430442 -1.8905125 -19.524109 -1.5834018 2.3111205 0.12132889 -6.9835863 -11.093367 1.2346743 28.93664 -27.082361 -3.0500486 -8.146743 -2.4458654 20.475943 -5.1380663 -4.55848 -1.4483283 19.183826 20.52375 21.639399 -0.18070808 -25.682632 -2.867938 18.153631 -33.070374 37.62614 20.468502 -6.3758845 29.121197 17.315786 2.0626864 -26.46244 18.554443 30.79053 4.39644 13.225064 4.7053065 34.525375 22.494535 -7.322576 -5.0423303 4.223054 22.263687 24.452505 -27.642456 -9.474843 28.676243 -25.652828 2.059338 8.316378 -2.5157557 -29.271965 4.1655965 1.1632729 0.5699078 22.035465 23.359833 26.40744 -13.414958 -18.376236 6.0088215 -26.612127 -16.05744 -2.9260893 -15.341742 31.728382 12.343992 -22.83115 -4.153847 4.6923766 14.96676 11.546421 -4.394359 -1.6474233 -11.85794 21.647676 18.815966 -0.72686785 -3.0869083 -0.13600123 7.1214604 -14.369882 -4.4389787 16.584831 1.0739574 -5.6843796 -1.2823106 5.974763 2.7212453 21.267368 19.139664 9.546022 -10.6187315 -5.8602285 5.875135 10.996943 -4.1826878 -1.1778756 1.2505449 -5.3937283 -10.839442 17.353693 24.11566 6.6231327 10.886927 6.9218645 -4.5399218 15.468202 18.51596 1.125671 1.6458881 -5.017702 -2.0160172 2.2215877 12.581978 -2.0700912 2.9895506 11.056548 1.9456806 3.513676 -13.9740715 -13.561617 7.4766116 -15.287871 -16.300694 -5.427687 0.5798393 0.68982357 2.878004 -2.305783 11.9511795 -0.47050184 -9.16172 5.677312 5.3130565 20.46226 -5.849504 -1.1417801 -13.839868 1.1769837 -1.0063294 -5.5915494 -5.3578577 4.8297176 -2.0075476 3.061094 -0.6647429 -5.772143 -5.166462 16.666174 8.641431 4.814415 2.8618052 -4.2394404 15.12474 9.941127 -20.931705 -1.7600904 -1.1248031 -8.104416 -6.3481364 -8.352722 -1.7287598 0.011256292 -6.661934 7.551414 3.2710145 13.996801 -7.115278 -2.4123538 4.4373145 9.954038 7.195005 29.347418 1.2703269 -0.98054445 -13.640575 -1.2342393 -4.366632 -8.444252 -9.242514 -9.185577 1.9230133 14.306346 -16.54184 -12.176155 -8.4923935 16.571936 -0.5528314 18.732643 0.4285913 24.948944 -6.22384 -0.4253672 -25.908806 -1.431045 7.0235386 6.2004905 11.30739	3-oxocholesta-4,24-dien-26-oyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxocholesta-4,24-dien-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxocholesta-4,24-dien-26-oyl-CoA.
135563671	3.2329373 6.186908 1.9674115 -7.462203 -0.8598223 -5.3632793 -4.83985 3.2300973 -8.86455 6.4871492 10.217881 -5.8785515 3.9754348 -1.8759074 0.2467771 -5.4048157 2.8751354 5.313099 -9.820509 2.3361166 -3.640847 -3.7760985 -0.6032616 -10.677285 -4.00546 7.0305834 3.645177 9.413221 -4.7596793 -7.3403034 -0.71084964 -6.9858685 -2.3679533 5.685783 10.411492 6.938383 -0.86380696 11.328267 -0.34664413 8.598638 -0.6285182 -8.899872 -1.0812701 -1.2176534 -9.186261 2.4884443 -0.80298424 1.7446033 -3.2364929 4.960883 8.840192 5.054869 7.346366 6.689431 4.070775 -5.4523864 0.66937935 0.01636684 -0.04660137 -3.977887 0.42748636 -8.091374 0.22883001 10.19004 3.3993337 1.0973436 2.1936681 -0.42982227 4.449973 -7.0830765 3.4397726 -0.8307544 -5.004818 2.0073812 -2.3914988 1.7160118 -2.755365 5.3495464 2.8514524 1.9975506 -4.976859 -2.1271384 0.54478866 9.088434 3.1234639 -0.8891108 -1.4769698 1.5088416 9.026769 -6.7936044 1.8062584 4.7882376 6.5674143 -0.5166421 -1.800792 -0.70561385 0.5333996 0.2691442 1.7938151 4.310005 4.628567 1.9561645 -5.535398 -1.2053506 -7.7688103 4.4728017 -0.60914266 -0.44439596 3.9325333 7.9058714 -5.599226 2.0649436 -10.264844 -3.299049 0.26331094 1.0045753 -4.495965 5.910954 4.9601727 8.740795 12.986329 -0.3140294 0.53497076 0.02749082 7.3986135 -16.411276 8.847018 12.30851 -2.766866 9.43879 10.5073185 -7.1295943 -4.281777 3.4522624 7.5352583 -3.5017657 3.7635067 0.05493051 13.415708 2.7602808 -2.936292 -0.36187068 2.7794423 6.0278697 9.082039 -14.639365 -3.2563832 9.712654 -7.596014 -0.5938786 0.5693938 -1.7352961 -8.698555 1.9155798 -3.2909381 1.3722003 3.2990646 8.379463 13.399287 -2.912862 -11.943804 4.759441 -3.126273 -6.12088 8.820022 -1.2098056 3.0842526 9.723656 -5.2242556 5.561444 0.23471016 6.4230423 0.0922612 3.4858325 -0.031145915 0.5781222 11.567892 4.5282154 -7.894834 -7.753497 2.7908206 2.4596913 -4.3703284 1.5412068 7.2900968 2.610042 -4.1333294 -0.21098788 3.8954325 7.9999733 3.157269 10.978476 -0.28863868 -1.3897861 -0.16012582 4.160137 5.169045 5.407588 5.258397 1.3167459 -3.4087849 0.44168866 2.9574788 2.3985074 1.3711514 -6.152878 1.7721603 -1.9471166 2.582872 -0.46785188 -3.7844143 1.7882216 6.4544606 -8.710373 4.1434813 -2.7983286 -3.2337124 -6.484647 5.5415125 -2.8574123 -2.712082 9.112543 -6.480984 4.1965694 -15.648678 3.9352772 -5.5489264 -0.3133137 -6.6620593 4.8098726 2.4977345 1.3365818 -4.193372 -6.0204935 3.1905694 1.22285 10.128738 -2.3895516 -5.620493 -2.9510493 -0.25970587 -1.5220338 1.3080561 -2.3941202 0.95252717 2.8137228 -0.47422075 0.16047724 -4.4726653 10.305091 9.780883 1.4988931 -1.4895784 2.03888 2.2587821 -4.509566 9.814052 -3.541405 -7.24705 -6.5105844 4.3676977 -6.397528 -3.1665714 -3.6438818 2.3989727 1.5898529 4.448289 -3.1956842 9.035655 -3.3368387 -5.7797375 -1.559599 2.8378663 4.1643715 -0.51014864 9.626686 -1.2718692 0.4383918 5.652781 -4.4840603 -7.0753736 4.6545725 -2.6765344 0.24421442 8.108967 6.3134694 1.7027206 -3.180311 6.739226 5.1598816 8.345935 1.2847848 5.540513 -0.57417655 3.145759 -4.0307603 3.4951525 1.2523551 3.2335687 3.0665917	N-(9Z,12Z,15Z)-octadecatrienoylglycinate is an N-acylglycinate that is the conjugate base of N-(9Z,12Z,15Z)-octadecatrienoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-(9Z,12Z,15Z)-octadecatrienoylglycine.
6436724	12.392142 8.938998 1.7988678 -11.252192 -9.613107 -8.338106 -13.611695 1.2511516 -11.223063 13.474503 25.181833 -9.598262 13.772961 10.440025 8.112838 -11.083572 14.376814 -0.7710315 -17.229437 4.8062615 0.3534274 -10.434013 -5.900544 -10.639992 -13.30962 0.7282982 13.490421 26.138355 -5.30557 -14.469059 -2.642616 2.072132 -4.4103827 5.851503 21.502214 7.603716 6.752405 0.010842928 4.629503 2.6231804 5.0424285 0.6373592 5.280506 -6.967595 -0.34034416 7.5304923 -0.7811487 -4.5660744 -1.6373166 -4.1798663 12.9031315 0.8493249 -0.91280895 5.2382855 -0.12679526 2.2291532 -6.087382 4.558448 2.5091982 -4.9191113 8.666899 -1.1689717 -3.3541906 11.705692 -4.34936 5.27061 4.643015 3.5807998 8.267989 -12.299724 12.067979 -0.012164965 -18.054604 -3.3997426 -5.2405777 -3.6130917 -14.115684 12.154051 10.012226 9.60598 -6.9484563 -0.6633802 -1.2078534 16.222925 1.9105213 -3.6164832 -10.292118 -9.37179 12.6245 -4.68146 1.3960987 -0.02460511 7.9956656 5.2342052 -2.7737973 3.034164 1.1622145 -1.2936053 -6.8232865 0.38067067 8.2801695 -10.666964 -7.775713 -1.6142786 -2.238967 8.550262 -4.599022 -4.9488726 4.316697 4.4821067 -4.0003223 4.663403 -16.093128 -12.7382965 2.4561372 -7.3189907 -7.585716 10.629263 6.8566647 16.422188 10.5983305 -3.0659828 15.30462 0.073926784 10.026141 -19.707458 12.737394 7.663939 -3.7206752 10.820264 2.5101597 -3.0929866 -16.586967 6.5140085 9.402526 -3.4511437 -0.71411246 -2.5902455 20.571056 14.922195 -1.2702718 0.64880604 1.6502845 7.7941017 7.401109 -27.368837 -10.912225 8.75967 -5.329148 -6.9559307 -11.044041 -1.7966684 -13.449086 7.8999114 10.470317 -9.756199 -5.719807 10.189534 15.275818 -8.712389 -10.675469 11.346787 1.7068522 -7.9924755 4.5204277 3.151226 3.0179524 16.635246 -8.2942095 -1.5052049 -0.861379 18.343119 -2.6329153 9.287804 -7.723154 1.0026506 9.389035 8.318839 -2.74722 -1.2764696 3.8916872 -1.3615445 -14.757728 -2.8960638 0.6423655 0.14721577 -15.566774 3.2639174 -5.2004375 0.14718103 7.919425 11.501335 9.045853 -6.744409 11.335361 8.797711 16.610104 -7.8307037 9.332074 7.1839023 7.7404733 4.400244 0.93126774 5.190198 -4.407667 -3.447216 6.862041 -9.315573 9.51307 -4.395472 -2.2011588 6.427279 8.232581 -5.0045233 9.24746 -4.4704714 4.233044 -8.562557 2.4350722 3.0812662 4.301557 9.778404 -11.201893 1.1590523 -7.47293 7.66969 -1.8208073 1.7430418 2.044126 8.455585 0.5835918 7.087154 2.5884795 -8.349033 1.8503993 -5.7521586 -4.243625 -10.145819 -7.8942533 -15.6587925 -6.374424 1.762611 -2.1136227 -5.3333216 -4.889584 8.847608 -4.54166 4.642674 -7.067157 6.8898983 3.0082338 4.883464 1.5181948 1.0726167 -0.01733243 -4.2604547 8.786158 0.9922493 -2.887183 -8.000874 -1.5406239 -6.502036 -11.039231 -1.9601966 -8.160813 9.202382 11.984266 3.8280299 7.571864 -2.928879 -4.6679296 -6.4293704 2.1837416 8.875455 -7.8324447 4.1448374 -0.8289209 11.918781 3.4779248 -2.8100972 -18.224463 15.653205 -5.116916 0.86094534 1.3039919 2.6180787 -2.879259 2.0556273 8.010555 11.537026 6.4758935 5.2726912 1.51108 3.2563868 -5.3822365 -6.424431 -0.74503535 4.65577 3.8759098 4.957522	Citranaxanthin is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 1'- and 6'-positions. It has a role as a food colouring. It is an apo carotenoid and an enone.
53478182	7.0244994 18.720154 4.8469443 -12.559491 -5.0996847 -11.9772 -14.778612 0.24281996 -21.487236 15.675876 29.505672 -11.455366 9.96172 3.2166548 4.155183 -6.448865 12.189894 14.200688 -24.618906 5.666328 -0.2664184 -0.35204822 3.4009373 -16.507158 -11.372509 9.452829 3.4528117 23.73184 -9.475311 -12.287094 1.2747372 -13.187947 -10.863214 7.4326415 29.771654 14.944705 -0.39726874 18.97339 0.8528688 10.976798 4.496969 -19.452248 -5.607554 -5.395139 -17.337831 5.514907 -0.37224025 5.556541 -7.4397607 10.688611 19.220848 12.873147 15.57597 11.57108 6.29498 -11.796801 -3.8627846 2.8039536 -0.847609 -8.906515 0.33076528 -19.76477 -2.3072455 25.573647 5.6468606 3.0486727 6.0273366 -0.2942102 11.947343 -21.01563 8.569486 -3.4527156 -8.38067 3.3304589 -2.5690808 7.6634126 -7.888192 19.296371 9.873436 6.0931635 -7.8970757 3.1099613 5.3466525 23.074448 6.174025 -0.52267206 -2.5123801 -0.1232143 23.648184 -19.631193 5.6073737 5.117441 17.619093 -6.121917 -5.6093955 -2.1016388 -0.46028143 2.6917148 4.246043 7.8719325 9.536514 1.6752968 -11.453445 -2.2861724 -18.006432 11.267058 -1.1960845 1.2935125 9.239947 15.877529 -9.407254 1.0445331 -23.883818 -11.236146 -2.0648584 6.89373 -19.214327 17.057243 14.128531 17.32191 29.587093 -0.2688159 8.831471 1.6207812 21.943624 -41.03795 21.336876 30.255493 -10.353502 24.442583 20.36814 -16.118616 -9.858154 6.8818784 19.08536 -8.402503 7.3192115 0.54586166 23.848753 11.113774 -6.5572934 -0.7103342 6.758373 8.580589 19.103449 -32.187107 -7.180335 21.632116 -17.04042 -2.6955926 -1.707037 -3.6688585 -21.745453 4.386002 -5.3118834 3.7006874 0.059165232 18.816523 31.46246 -8.437001 -23.218468 12.034028 -2.8981562 -10.54449 20.530548 3.03862 5.6455455 21.807426 -8.210264 12.763537 1.4468409 14.84279 -1.5981094 8.631043 -0.3041042 5.1445346 25.436 6.4706516 -14.709263 -9.566976 0.17384766 6.385555 -9.277381 0.15718138 15.188126 3.7775526 -7.8740926 -2.5272663 9.467443 13.983352 3.2422562 22.98718 3.5027857 -3.1238236 6.9004645 11.292652 15.157961 9.144026 12.166972 7.117495 0.2554509 4.342734 5.08907 -0.16664398 9.386075 -10.334159 1.698426 -11.160817 5.6928334 -4.72446 -9.26654 5.767824 16.48943 -19.81105 7.194456 -6.376089 4.505905 -15.998651 13.986112 -8.860112 -8.457524 21.78589 -13.899516 8.470817 -34.781048 12.013903 -18.224638 -3.4636545 -10.627547 10.6489725 13.931264 4.312678 -1.7803191 -14.069204 7.5963335 2.1020985 23.377657 -6.4131374 -19.313606 -13.919399 -5.486552 -2.3371003 4.5804915 -5.627904 -1.036425 10.335725 -5.516705 1.5368435 -8.261731 28.002089 19.235968 4.3419495 -3.2273312 1.714134 11.436292 -12.709348 20.90591 -5.5068254 -19.108713 -11.530234 10.723129 -10.25311 -7.895153 -9.190237 6.1271243 3.3387277 13.933617 -7.353182 18.475492 -6.0757565 -11.259591 -4.2320895 -0.90869343 5.0517826 -3.2744753 30.004953 -1.8325404 2.9860034 18.372904 -9.631872 -14.456449 14.824903 -7.9190416 6.050773 15.965451 18.903587 3.6246746 -13.3986 14.461467 15.896624 9.293443 3.5869148 12.219875 -3.154788 11.029216 -2.7930105 4.7292624 1.6798984 0.6131624 3.5465493	1-[(6Z,9Z,12Z,15Z)-octadecatetraenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycerol is a diacylglycerol 40:10 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z,15Z)-octadecatetraenoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a diacylglycerol 40:10 and a 1,2-diacyl-sn-glycerol. It derives from an all-cis-octadeca-6,9,12,15-tetraenoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
86289095	-3.8452601 17.636108 2.5694883 -37.291527 -4.7866807 -37.709896 -2.5679643 14.735632 -17.319466 3.2279809 16.320036 -28.943562 2.1525068 -14.898901 -6.8458853 -20.917522 -1.5423262 -5.260637 -28.179708 16.69646 -31.304039 -23.120378 -10.46525 -30.374828 -14.210209 8.447154 22.724413 17.463863 -16.533995 -29.921225 0.5179774 -18.108671 0.9097692 30.050312 11.443814 22.959923 -3.4417458 20.06037 1.1926408 40.325912 -11.050474 0.09466773 -7.6074996 -5.852429 -41.619453 -3.8905544 2.476556 12.137181 -11.765889 28.961487 25.661257 13.050905 3.91803 22.986471 22.095999 -3.6665814 20.824709 6.655735 -2.3334258 -10.480155 0.074999034 -18.103395 28.763811 17.710358 -23.440834 18.090378 23.094244 11.185148 3.290613 3.8083384 2.6797352 25.891682 -32.71393 1.0710925 -16.692728 -2.682624 -22.258263 -2.962145 6.173826 27.83004 -33.254784 -21.231606 -14.039585 25.933046 22.133709 -17.04045 0.09330508 19.780642 26.489052 0.7392208 -4.684612 1.4801227 -4.690406 21.967972 -2.7237735 7.743626 4.8059297 -2.6103308 -19.115042 9.1779175 9.563431 6.971737 -19.2439 -19.914795 -0.49229735 -13.556113 -17.336878 -1.6096826 -3.4232347 28.689417 -26.609129 -20.316166 -28.954542 6.440416 6.9497123 -10.556826 9.256574 25.321783 7.796541 25.722523 14.1303215 -2.4377723 -18.675848 -4.187974 20.751137 -32.017406 42.07848 43.491074 -4.6610765 12.145085 43.007267 4.0461044 -28.839764 28.883875 25.96153 -9.80421 -12.881652 -5.4374385 53.7344 -0.6152245 -7.6182995 -14.7283325 6.446086 27.566362 37.11396 -47.36523 -7.27992 18.922955 -27.300392 -1.2025115 10.314453 -6.0462055 -24.410429 14.117172 -3.2148542 -3.6290345 29.196226 16.240229 33.666904 -17.677668 -42.69407 1.2078354 -15.612213 -27.53959 11.217687 -27.04448 46.65957 16.735558 -23.612768 3.2830918 -9.239858 24.234718 10.996224 8.090571 -3.6436956 -17.157251 49.483616 42.636673 -45.272163 -51.874374 27.32179 -8.294164 -21.287682 20.971865 25.668365 14.688009 -14.892961 9.434628 15.199358 26.53978 32.78553 27.435225 9.021427 -20.974888 -10.071643 1.2441139 19.105078 16.307348 8.203642 -7.1703014 -21.129614 -15.940277 9.356278 25.17988 -7.3702335 -11.728085 23.331917 16.315804 20.522764 19.054775 7.833912 3.5536175 5.574821 -8.303751 14.520119 15.071778 -33.971626 -3.2773652 17.819235 2.722464 2.9929686 13.894906 -22.833609 13.920917 -39.505077 5.761042 -6.807242 15.657241 -28.860853 19.936245 2.0003088 9.578228 -34.37677 -15.742498 13.466953 12.332645 20.232117 -1.1672767 -8.2375345 4.904628 14.408926 6.239557 -3.0208347 -5.67329 11.830558 -18.231861 -1.7818269 -4.8438325 -22.411602 10.377473 33.77197 13.249274 -3.8415337 15.591297 -14.560363 -0.1894353 33.83949 -9.620515 8.898473 -7.1523767 8.280421 -27.243813 -9.34004 2.4293563 4.1008987 6.2272167 11.525344 15.573712 27.422516 -17.95997 -7.6868663 0.013752215 14.1488285 20.589046 30.776941 -6.6159897 -6.510887 4.7817025 -11.1733675 -4.0403533 -25.072098 5.8871694 1.0112729 13.893943 29.017002 0.73607826 3.5882392 5.8749275 17.212078 -9.321287 44.820362 -7.299418 24.890026 -18.198666 -9.181683 -32.2118 3.8698711 -0.1202576 20.970196 14.887511	Ac-Asp-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu is a twelve-membered oligopeptide comprising AcAsp, Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence.
23267	-3.1450272 10.915478 -2.4616055 -1.135163 1.208206 -24.18409 -3.9573624 -0.45652226 6.7319803 11.406525 1.921214 -12.279317 -9.55708 3.9788542 5.006567 -5.0756927 8.773309 -11.965061 -33.477554 12.952144 -5.0760894 -15.89935 -13.146186 -4.5107417 -10.657087 3.0684319 1.0636035 8.4795475 -0.8126581 -11.671569 1.7323859 -0.69997907 2.109447 13.830318 22.064592 -2.4545348 -11.658518 12.582246 3.6820774 0.8294893 -15.439535 6.358593 -4.5625405 0.41358313 -7.244696 -2.0636086 -3.387678 6.1765304 -5.2692094 23.831686 7.8409805 -5.4965343 10.524105 0.3031928 16.532408 2.6136324 -8.229872 9.703739 -7.8011723 -5.152468 8.724638 -8.667965 3.2881505 9.622134 -9.372321 2.7958798 7.124168 9.282588 -3.557773 -7.7796855 2.377595 8.152671 -17.970669 3.8701296 -0.79101485 -7.919404 -17.83213 11.862012 0.4024111 10.822766 -11.77073 -10.359454 -12.173845 10.99942 5.4240093 -5.325516 9.5730295 2.0316887 10.459269 -2.8855095 -1.8745096 1.4591063 -4.9723396 4.9299016 -3.68027 -5.5587935 6.936625 -0.63532054 0.6127821 -3.0257244 13.299129 -1.2887819 -17.145872 0.046132915 14.835122 2.6244621 3.4167821 -1.181392 -0.069768816 5.7418036 -10.881802 8.989971 2.666125 -1.8301282 21.196224 -13.070978 0.77429533 5.669131 9.5016 11.0396595 9.70206 1.5194279 -12.607539 -2.613931 6.1418395 -21.837912 20.287388 11.374542 -11.64513 10.1928 4.147969 2.4764059 -12.006369 20.704828 21.117727 0.40754282 4.217694 -4.375195 19.291456 14.8611555 -7.8409953 -3.4510477 4.8217387 3.1886427 24.347954 -7.84091 -11.568434 21.01624 -19.121473 1.931898 10.013798 5.500335 -8.666341 3.3249922 1.6243781 6.4183016 22.349375 11.65371 21.301712 -6.857692 -21.518715 -0.2413359 -7.888642 -1.2054324 8.132521 -3.958144 34.282333 10.047717 -13.090061 -5.109068 4.7656665 14.283017 10.158231 -2.056764 -2.620512 -0.8239334 14.029007 14.043986 -5.473612 -7.304362 -11.84905 0.4838023 -12.511 -3.5063157 3.9116802 -3.7977626 1.6821743 -11.397129 7.5692115 0.19956578 13.696623 8.819861 2.405003 7.604303 -3.977193 9.8663 6.952204 1.79829 4.7340174 2.6053245 -1.1289254 -5.797184 6.6856937 16.697184 7.175836 -1.9370996 0.40551868 4.6395435 3.832039 11.631941 -0.19774769 1.2472934 -7.1263447 -8.638776 -2.3546858 9.34351 -0.6023134 2.2415216 6.662225 -5.6794868 -2.940428 -7.078936 -0.21981129 10.634294 -7.245992 -8.269259 -11.922212 -3.1725464 0.7886202 7.782471 -2.5973523 2.080277 -1.0526681 3.7217565 -3.3799796 5.4640026 12.127053 -3.5967357 -12.033153 -9.170811 -2.095471 -0.6626847 -1.4364244 -0.094374105 4.797648 -0.7704491 0.91400003 -6.6969204 0.116021335 -0.03891924 5.7285657 0.36828202 -9.49634 12.475788 9.198983 15.620027 1.2823331 -20.217443 -4.128021 4.283093 -7.7989793 -8.235803 0.87002885 -4.640332 3.2931561 -4.109527 8.635734 10.8770075 11.450575 -0.6737623 -4.693738 -0.37996146 1.8110027 2.473794 13.727221 12.338705 0.7591684 -3.9262984 7.9782195 6.3797026 -1.5185997 -9.2332535 1.3698456 -1.2343704 11.658468 -12.5931015 -5.8086863 -4.1824794 11.584016 2.544394 6.2861857 -10.996607 18.788448 -0.16834882 2.8698583 -18.199217 0.3505646 -1.6967919 10.912873 8.556504	5'-hydroxystreptomycin is a streptomycin bearing an additional hydroxy substituent at the 5'-position (on the furanose ring) It derives from a streptomycin.
52921634	1.224464 31.59944 9.218868 -3.6507657 0.1475245 -41.308853 -4.326925 8.35761 15.050158 7.637093 11.900313 -16.422379 -13.253376 16.132803 6.5854573 -2.6090999 5.127911 -8.850617 -50.485195 24.000298 -22.117044 -27.866447 -20.795124 -15.867478 -22.215467 8.612774 3.1771271 15.915957 -5.6067524 -20.37014 3.376538 -5.6144195 -1.8162912 19.053667 32.75121 8.634807 -6.041266 23.522696 -7.183192 -1.4260354 -21.500168 3.4364111 -9.260438 -8.407509 -14.555674 3.5678773 2.6518724 11.683095 -3.2409983 29.9667 22.619328 -1.0463448 17.177391 6.7036805 27.927612 -2.2960534 1.5443573 14.055974 -13.348063 -12.2662325 4.282638 -22.365395 14.339194 23.733149 -7.6239057 -2.148771 11.828456 0.7814293 1.1427603 -4.2798567 3.7884638 16.54177 -21.970911 11.885627 -4.5997295 -1.7927687 -28.594728 20.177483 0.3247877 10.431862 -14.401264 -14.361384 -2.5161185 5.137244 6.6897416 -10.289767 24.12484 13.504518 25.960894 -8.547852 -3.9012737 -9.158745 4.7112503 0.92991525 -0.54575145 3.8054316 16.689978 1.4706002 2.2315533 0.30755967 22.636658 6.4349174 -23.74942 -10.124414 7.557487 -4.693801 -4.2836204 8.986796 3.9223585 11.742472 -13.644574 -4.42797 -6.3278522 -3.489792 25.955713 -10.874691 -16.577078 5.4941072 19.884823 14.764448 20.535585 11.149759 -35.577873 -1.0423554 12.189416 -31.167292 30.7759 26.20008 -18.469927 17.939226 7.9473815 10.110821 -22.101763 25.29258 41.093117 0.24741739 8.413013 -1.9371686 36.187412 17.108644 -13.7429695 -3.4131165 2.3285906 12.706738 43.64641 -25.699762 -7.775304 32.58809 -23.1992 6.665402 19.37756 6.39561 -29.751085 5.950288 -0.8413283 15.237428 31.105473 28.84389 38.65869 -10.930823 -28.77516 1.8352304 -20.663012 -7.672386 14.225148 -3.1478224 50.961193 6.375334 -15.697372 8.475331 14.719325 27.524761 15.060958 -13.006256 -11.252373 0.78238606 37.49238 24.98824 -4.507478 -13.641643 -17.749886 1.297798 -22.03072 4.203272 12.021974 -1.6457356 10.2042265 -10.483854 11.517594 2.4089766 12.806512 19.499374 5.2421937 0.44653386 3.8555198 14.691392 5.842973 3.7325733 -4.258372 -1.8416693 -6.703847 1.2651286 16.889624 20.367678 18.10106 0.07465694 -9.037432 0.030293833 3.6244028 13.989939 11.794885 -7.6078787 -10.740557 -2.1853004 -11.925452 16.963432 -6.591961 6.8955984 23.132961 -12.804414 -10.22052 -4.0587115 0.86802304 17.581886 -17.906813 -15.6998205 -18.774324 7.5953574 -1.3336446 11.578056 2.5360048 11.194526 -1.1985273 1.1027741 2.6949477 -9.625523 23.91692 -1.5202019 -26.285416 -13.654852 -1.4777086 -2.5661666 3.9363055 -10.327525 28.736294 4.778228 -8.019653 -13.214979 0.13554898 4.4130855 11.293908 7.525406 -1.923251 12.370318 8.8981495 7.7684393 1.9319358 -28.763943 -13.271946 9.618592 -2.420948 -12.03684 3.717884 -5.46172 9.693376 -7.016518 13.649029 2.642006 17.766516 -13.240954 5.0735307 4.9357266 -4.9172845 -11.830833 35.907726 35.493454 -6.059018 -24.547966 11.666728 11.457914 7.9719925 -6.4562387 -2.7643185 2.3028808 28.2014 -14.888906 -8.302365 -5.087092 23.602491 4.5420146 10.624074 -11.588555 33.984146 -16.982569 6.8561683 -24.852457 -14.484616 0.77002776 15.019272 12.937371	[3)-beta-D-ribosyl-(1->1)-D-ribitol-5-P-(O->]3 is a trimeric glycoside phosphate comprising three beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate repeating units that are joined to each other by phosphodiester linkages. It derives from a ribitol.
46173457	0.055431902 1.4994928 -0.25556108 -1.506815 -2.92968 -2.954159 -0.34435683 0.9056311 -1.8237083 1.3984896 2.5727339 -2.2715857 0.4645865 0.7180557 -0.89543486 -1.532045 -0.33664313 -0.1769691 -2.8027523 0.7136255 -2.91791 -2.1179624 -1.6289402 -1.5187892 -2.1440935 0.02882573 1.1739753 2.2832477 -0.6730182 -1.9262396 -0.73959357 -2.3749943 -0.56883055 1.6066531 2.975848 2.2076423 0.2925232 0.5779165 -0.36816037 3.1891975 -0.5833894 -1.0572972 -0.0146140605 -0.20383109 -1.5518367 1.0136977 1.1742481 -0.28245625 -1.3903801 0.99975455 3.3528967 0.37601873 0.874229 1.1904941 1.1678308 0.601789 0.32874012 -0.44521224 -0.9140921 -0.1268413 -0.010436177 -0.8595503 0.42266735 1.4411445 -1.7563653 1.8226125 2.1365252 1.051285 1.2648946 -1.772804 1.4591765 2.3670702 -2.0762863 -1.0529195 -1.771531 -0.62905806 -1.9956603 0.36073434 0.029702432 2.2946353 -1.8708994 -1.7182343 -0.52354765 1.2190524 0.6196862 -1.8803447 -1.0944805 1.0260953 0.9442576 0.42822915 -0.8354825 0.05576186 -0.49464184 0.87561935 -1.5089493 1.6010538 0.44848788 -0.32992005 -1.5902381 -0.4449817 1.1966059 -0.98215187 -1.3976785 -1.4573097 -1.1563435 -0.7726782 -1.3319317 -0.39272 0.124496385 0.096342385 -1.5311966 -1.8985704 -1.9365492 0.0009729713 0.7505528 -0.1522651 0.57793766 0.8985815 1.0210788 1.4386551 1.5646394 -0.32043028 -0.4139673 -0.64792347 0.032888748 -2.2062964 2.932819 2.9053996 -0.44318673 -0.7972233 2.4957252 -0.054041147 -2.1719732 0.5200753 0.84116286 -0.06499159 0.47985172 -0.6017304 3.2329326 -0.03232442 0.03331641 -0.39367795 -0.20234811 2.3038645 2.1818233 -2.4069872 -0.19800112 1.1829543 0.09593527 -0.7993274 -0.5375607 -0.379581 -2.7680178 -0.25114772 1.6258346 -0.7420927 1.2832528 0.1761551 0.98763406 -0.3242233 -2.1161022 2.0079386 0.68114036 -2.1445024 0.43885463 -2.0307553 1.4474027 1.1913414 -1.318482 0.011161275 -0.64582974 2.4518006 -0.08093672 0.2435659 -0.33566046 -0.86845535 1.8209206 1.4642868 -0.7792723 -3.2417579 1.8768356 -0.01929368 -1.8529718 0.69782895 0.44461334 -0.5033219 -1.6062696 0.6210089 0.95457906 1.1038705 2.1780553 2.7574744 1.3790466 -0.9878973 -1.0007874 0.18828666 1.4631329 0.6770159 0.21518806 -0.34985596 -1.7370112 0.20601624 0.7641199 1.779667 -0.07256824 0.29977435 1.2508513 0.43735087 2.0696735 0.81991696 -0.20595911 -0.47725898 0.020795459 -0.26722306 0.95246166 -0.66251457 -0.3792693 -0.8117987 0.480077 0.118691966 -0.43082052 0.8454709 -1.6752756 0.6595233 -1.9347013 0.56602836 -0.30642587 0.13552673 -2.2638154 1.2929306 -0.097720444 1.4093313 -1.0151812 -0.42437476 1.9130769 -0.9227239 0.6156939 -1.5494256 -0.33207822 -0.7445724 -0.2025001 0.34195736 0.08139013 -0.6830858 0.90043986 -0.38113418 -0.9293624 1.2188351 -1.3840789 0.6013651 1.6568569 0.8499019 0.15906934 1.7122226 -0.45084107 -0.77877676 1.3911482 -0.73857015 0.75684094 0.48484823 0.75633335 -1.1470459 -0.18736038 -0.583396 -0.944755 1.439632 1.3813281 0.51682854 1.7625597 -0.44366086 -0.38163424 -0.4982896 0.5342705 1.8049862 1.6159999 0.20488308 2.0732465 0.6235618 -0.41400412 -0.7374632 -2.6664717 0.36817154 -1.7583092 0.8292231 2.27505 -0.056550585 -0.3851936 -0.09682275 1.2351503 1.0099789 3.1179404 0.3915323 1.6589282 -2.0503035 -1.2741761 -1.0089725 -1.7070513 -0.056673795 1.6653488 0.084812194	(S)-methylmalonate semialdehyde is 2-Methyl-3-oxopropanoate with S configuration at the chiral centre. It is a conjugate base of a (S)-methylmalonaldehydic acid. It is an enantiomer of a (R)-methylmalonate semialdehyde.
16824	-2.3440819 2.4357023 -3.2886453 -1.8198899 0.38532755 -3.4399745 -5.3971643 -0.9765568 0.7389322 -3.555454 4.927207 -4.486478 -1.496812 4.7154303 1.9229264 1.7235502 2.9477875 -0.54226005 -9.490617 5.1370955 -3.216077 -4.430893 2.1006744 -3.7836466 -0.09099418 -0.5830723 -1.4919332 4.789746 0.80852896 -2.1349123 -0.4463823 -3.1323864 6.133038 6.0172057 0.5459791 6.192732 1.3473382 0.98518616 1.88147 -0.70001364 -2.8830233 -0.5460448 -0.44680843 -6.147014 0.35109666 -2.3516417 4.444291 -5.788969 0.44390815 3.1390529 3.241414 -0.061997592 5.1604896 3.7278104 2.2932537 4.0367236 -4.4473963 -1.6535853 -4.139549 -1.8766003 0.017566428 -0.07846269 0.0595828 4.4809775 -1.8152819 0.36292228 2.373253 3.891584 -1.2796052 3.7275186 2.7946951 3.3870068 -0.91041744 -2.2462142 -1.9350166 -1.4983175 -1.7784929 4.6431885 7.355878 6.234631 0.45628995 -3.6103942 -0.993042 -0.38901922 0.73382807 -1.5741088 -2.831017 0.76553917 6.6915455 -0.07872523 -1.183109 -2.244346 1.201149 2.736558 0.342305 3.400872 -1.085694 1.9295515 -3.659822 0.37682065 3.5347886 -3.5416324 -5.6684856 -2.281207 0.5768667 0.9209547 -0.5819168 -1.359204 0.3951578 1.077519 -1.0116158 -3.3733323 -2.6183014 -2.4297078 1.9474771 -2.1433501 1.868628 2.4605973 -0.85938424 2.3216956 2.8162997 -4.008164 -2.8462744 -1.3087654 2.767424 -2.1442 4.3245907 0.92460024 -2.3572578 0.620423 2.057749 -0.6721332 -7.579619 5.280828 6.345892 3.199461 0.16347745 -0.9526019 4.529727 3.5140872 -0.3253681 -1.3407577 -2.2703469 -0.3803517 4.4560122 -7.9707675 -3.0433679 3.0263546 -4.1497912 -0.4315266 3.1094434 -1.2880119 -6.089119 1.0064855 1.1898185 0.8349982 6.9444737 -0.8068203 -1.8281769 -3.6872435 -2.037195 -0.70892966 -3.3464475 -1.3647885 3.1310825 -4.8444405 9.0324335 4.288907 -4.0605636 -1.1693287 -0.56629205 1.1871856 5.6096864 -2.6866362 1.9434634 -2.4341168 3.0512068 -1.2740827 -2.2769413 0.084612146 2.647961 0.67396146 -3.6152458 -2.445396 3.7312226 -0.1170585 -5.718936 2.9968634 -0.2033504 0.016449813 4.82825 1.1197615 0.6447129 -0.68804026 -3.8123856 -1.9913576 2.0482213 -4.645666 -1.0395892 -2.0822225 1.7802244 -4.628729 2.5949054 1.5205271 -0.39475295 0.14182359 -1.2136774 -1.1677487 2.7061563 0.2363164 -4.528922 4.889393 2.5322607 0.11739878 4.230172 -0.30542442 -2.293015 -0.14101222 -1.0707064 0.42276528 3.555188 -4.439012 -4.0944643 0.6303175 -2.4192166 -1.2003366 3.120687 -5.753761 2.3602176 -2.742394 4.5093927 5.9677343 1.0357448 -0.69664365 -0.48180565 0.8336116 0.9421444 0.24641076 -2.7258775 3.2528942 -0.61636114 -4.566013 -0.99538267 2.6378372 -1.2972893 -1.6205562 4.6797175 1.2627484 -3.5509741 -1.2287191 0.3883658 2.7204924 2.6870184 -2.3545616 -3.501289 -2.7007906 3.5535946 -1.320441 2.9871807 -3.673918 -0.63333285 -1.5190766 -1.6332335 2.8476279 -4.266168 -1.3066146 -0.6555261 0.89215946 0.8541663 1.512922 2.6937878 -3.416235 2.148548 6.7709384 6.464693 -3.8491862 1.4549093 4.0049124 -1.9098039 -0.63383156 -7.457118 -2.7601178 -3.0864582 3.8712354 1.5630627 0.25178623 3.1711884 -0.42975092 1.1261836 -2.704998 1.92156 1.9397247 2.0788481 -4.612028 3.5036273 -0.78690064 1.2751229 3.0686145 0.5076549 2.6577625	Tricamba is a methoxybenzoic acid that is 2-methoxybenzoic acid which is substituted at position 3, 5, and 6 by chlorines. It has a role as an agrochemical, a herbicide and a synthetic auxin. It is a methoxybenzoic acid and a trichlorobenzene.
44263849	-4.1738343 6.7976394 2.8562903 -3.8498402 -3.1613662 -14.790729 -1.109786 -0.4194931 3.7969217 1.9034777 3.4939413 -7.056819 -5.6628966 3.8665152 1.4032402 -0.31429723 1.1520102 -6.41389 -18.006134 8.1224785 -7.479594 -11.544053 -6.459184 -5.786713 -6.0368276 2.3594584 3.125845 6.125354 0.16372415 -7.0638394 3.714348 -4.645813 -0.17221168 7.117162 11.247266 3.7683668 -4.397418 6.913941 -0.7807267 2.1008265 -6.282315 1.4719017 -2.9463296 -1.3042406 -3.6159897 0.036962867 0.08498259 5.8161426 -1.4779334 14.029026 7.0535083 -0.49289197 5.631761 2.2343545 8.836925 0.17552464 1.5904491 8.213098 -2.5133462 -3.7624612 1.8596978 -7.5092764 5.271732 6.2629695 -4.7160225 0.34040964 6.3809156 2.3153822 -1.9025735 -3.441505 0.74155444 6.4075823 -8.338295 1.1435251 -2.7590466 -3.2517715 -10.933099 6.385784 0.6126816 3.8186524 -8.110731 -4.968055 -3.477489 3.5093043 5.121245 -5.3656783 6.579724 3.1538568 10.171951 -1.2063724 -1.8412626 -3.1425672 -0.213025 3.5687723 -0.09782528 2.2778475 4.0029917 3.391931 -2.4236622 -0.8030892 7.624652 -0.26809284 -8.838222 -3.5997663 4.243221 -1.0789728 -4.852482 4.6868644 0.19691068 3.2332838 -5.153038 -1.8649746 -1.858822 -1.30055 8.588077 -5.9237137 -4.459832 5.787692 6.1199574 6.309147 5.179184 3.8264568 -8.870876 -1.0873058 4.713999 -11.349784 11.582881 9.592726 -8.333384 4.432092 2.5090609 4.930539 -10.250402 9.659677 13.720377 -0.08883716 0.36010244 -2.1164303 15.158146 6.3395233 -6.0709343 -0.9277376 0.98599106 5.40446 15.296282 -10.307189 -3.7143688 9.859546 -6.772965 0.7101314 3.792157 1.619705 -10.969757 5.145235 2.6803224 2.5948925 11.107679 7.7187595 13.363451 -4.386392 -11.640846 -0.027826749 -5.801645 -3.5171149 3.989233 -0.9388563 17.662851 4.2031064 -5.8413954 2.316882 3.046151 9.504953 5.2237144 -2.1850157 -4.375189 -0.24359515 13.082606 12.298408 -5.256107 -6.8903747 -5.8260074 -0.21463671 -8.091388 2.9879143 2.9657924 -0.8649984 1.2369018 -2.8707795 4.5136175 2.6240115 5.5578756 5.473597 2.2124624 0.7803332 1.7375578 3.9808085 3.1836402 2.262754 1.6131146 0.28445208 0.47599733 1.4587634 4.6157746 7.9961514 4.601709 -0.9191339 -0.93358415 -0.22617562 1.342154 3.1115873 4.8434715 -2.871709 -4.3444734 0.23786743 -3.5055242 6.56087 -3.375723 0.886335 5.2963486 -3.4923525 -1.5743212 0.82707536 -1.0226667 6.89228 -5.7098165 -4.1581354 -6.171003 4.732726 -1.6893955 6.5094585 0.24382688 2.9281442 -0.80594355 0.447858 2.4527564 -2.3790338 4.718716 0.31709623 -9.906212 -4.82012 -2.0120838 -0.035979897 1.3484237 -3.3354437 8.561089 2.209249 -1.6266624 -4.612927 -3.6158452 0.6497362 4.642351 3.2342663 -2.1470926 5.3381224 2.8682141 2.0479317 1.8400856 -7.4484615 -3.2236621 4.2227526 -1.5493727 -4.879945 0.9385438 -0.50916237 1.5997274 -0.27290976 5.5052314 3.5092165 8.291221 -4.5628605 2.303987 -1.4543504 -2.5657432 0.072938204 11.967449 10.581512 -1.3284307 -4.72138 4.1240597 3.5403397 -1.5630171 0.43644172 1.9037329 2.9945123 10.297233 -4.6247845 -5.0363 0.038076222 8.842136 3.1340995 5.992819 -4.18448 13.229654 -7.2890844 0.29103404 -13.2612705 -4.749238 -1.426286 6.3408623 3.48324	2-O-(N-acetyl-alpha-D-galactosaminyl)-L-fucitol is a 2-deoxy-D-galactoside consisting of N-acetyl-D-galactosamine attached to L-fucitol via an alpha-(1->2)-linkage. It is a 2-deoxy-D-galactoside and a disaccharide derivative.
46907874	4.483289 9.442754 3.421285 -9.435434 5.5984917 -10.32302 -3.6945782 9.887434 -6.467536 6.427393 12.219143 -11.684356 2.888526 -0.09677121 -1.6338913 -8.310886 -1.4313635 8.868812 -19.227427 0.9161503 -8.505007 -8.242353 -1.6336002 -16.50748 -8.250163 11.224997 -0.48574698 16.334393 -9.647559 -11.743857 -0.15942478 -8.932133 -2.973844 8.915436 13.404093 10.693916 -6.1115723 24.108324 -2.227043 10.233329 -5.7716837 -11.517412 -3.4973097 -6.579989 -18.213133 1.959766 0.7533438 3.0279427 -1.749658 6.6891727 14.689219 2.8471112 11.364977 5.566674 11.228646 -11.853573 1.2153357 -3.1316514 -3.0279524 -6.5431447 -1.6535778 -16.115398 3.8014507 18.442001 6.141095 3.4135356 1.4457291 -2.9700706 9.727119 -4.879633 -0.2417196 1.3611286 -9.680061 10.58809 -2.6372225 2.4472215 -8.2575 9.08927 2.927734 6.609024 -10.211278 -3.5512586 -0.64256394 8.7880125 2.1025715 -0.62714887 8.307952 7.5608215 19.297125 -8.323081 0.8347969 9.402998 10.777068 -2.0525596 -3.0062811 -0.058086514 8.084286 -1.921624 10.125903 10.0204115 9.8236065 7.532079 -6.7256756 -1.8038213 -17.62471 5.2122626 2.8155766 -3.8738804 7.3904486 17.17375 -10.276692 4.63838 -16.10764 -1.8919561 5.699901 5.4230814 -3.2083035 5.1296153 8.8523445 12.847384 19.724005 3.6162562 -12.61445 -0.88195074 6.7298985 -30.090553 17.152372 20.596745 2.5427237 13.450348 17.584623 -10.600505 -8.467677 8.089037 12.453055 -0.769771 8.280427 4.5289993 23.628008 2.557903 -10.251299 2.0573223 -0.26617748 7.7989626 20.553722 -23.77899 -4.3667836 20.1956 -14.884097 1.8542639 7.7935343 1.0802913 -15.925737 2.3307953 -8.076226 8.1087885 9.762878 18.231491 26.07547 -2.8418415 -16.784542 7.364705 -11.272343 -12.338724 13.692925 -1.6944686 10.214199 16.469572 -9.913677 12.112064 11.440065 17.265997 -0.8737831 2.5208127 -3.896507 -2.4372613 26.638933 8.037687 -16.348698 -19.949148 2.8616598 2.7961469 -9.249327 -2.4667306 11.134501 6.575411 -5.974441 3.3835373 6.499172 11.611365 7.8608394 23.556494 -1.9600029 -2.4182522 -1.6282661 0.6069871 2.9032679 11.168681 5.4771285 3.039094 -14.527269 -3.12017 6.2285223 6.258307 6.0775003 -7.142455 1.7133626 0.9990279 2.9454892 4.6959424 -7.87337 -2.1370535 5.871939 -13.443248 -2.6241446 -0.16287792 -8.613199 0.3612052 18.119133 -4.298374 -5.734259 10.063767 -9.880716 6.7561674 -26.804615 0.5065982 -8.879408 0.75380963 -7.846966 9.416479 3.9343498 6.3280754 -8.931156 -10.058831 4.1504297 1.6390215 19.846195 -1.9767345 -9.136861 0.058443278 -1.0443063 -2.0879502 5.843975 -6.7680407 6.6605425 3.5603778 2.2310076 -1.7303843 -4.0737734 11.413471 7.704513 1.8137758 0.60413295 1.4404063 2.3605225 -3.198702 9.0571 -12.954824 -8.964858 -6.7593927 5.20898 -9.87141 -0.16765279 -9.640531 13.272787 -0.6360291 1.3153474 -9.134799 11.716254 -6.0019345 -9.146786 -3.4539897 6.4768867 3.1605625 6.1851053 19.011784 -5.3438177 -10.490285 10.390427 -6.362929 -5.471865 -3.7985973 -8.04383 -2.893804 13.74668 4.930763 5.2074337 -4.715402 9.196593 6.302129 15.157299 5.0527096 10.551383 -3.2882626 8.723749 -11.720604 2.708473 3.3941154 7.8507843 9.66175	1-hexadecanoyl-2-(9-oxononanoyl)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl and 9-oxononanoyl respectively. It has a role as a Papio hamadryas metabolite and a human metabolite. It is an aldehyde and a 1,2-diacyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid and a 9-oxononanoic acid.
16061348	6.632929 5.1908712 -1.6026852 -4.8375573 -6.159119 -7.927412 -4.4727283 -1.2494609 0.7525199 8.7664795 6.8407655 -10.704607 -1.9865062 11.381744 0.7819024 1.418117 8.217909 -4.6291256 -11.8161955 6.927262 -10.901106 -9.579761 -9.356261 -3.5431614 -12.42758 3.7514565 2.3643672 18.453766 -0.69356066 -6.5164714 2.8159704 1.7575809 -3.6569762 8.413423 15.476157 0.44178724 -3.4081268 4.337959 -7.119749 1.2713108 -6.036809 -0.405762 8.346088 -1.5462934 -3.797845 -3.2070117 4.107551 -0.5005035 -0.8698895 9.056078 6.363234 -4.283172 5.742368 -1.7759222 4.405776 5.6250896 2.4376163 7.670583 -1.8494414 -1.6174676 5.064319 -10.67577 -0.6383004 14.488016 -4.370378 -2.5625236 4.7555385 6.6598616 2.3768225 -6.6432676 -6.65549 5.763418 -9.11074 -1.0205821 3.9001386 -6.2001524 -5.234121 10.354447 3.8952434 5.6914525 -5.0564027 -0.4198986 -2.1371415 9.683182 3.8118057 -9.409709 7.1481624 -4.206733 15.663347 -5.829408 4.00427 -2.8996248 -2.9320104 1.4535748 -3.5402865 7.671922 -1.4654523 3.0731692 -4.2743583 -1.705367 2.6971388 -7.942061 -9.222777 0.5979499 6.7885365 4.592296 -10.452232 -5.669475 -7.4237347 10.05294 -10.152745 -0.22030643 4.1182394 0.042925984 7.2764263 -7.20742 -0.25090075 2.4297135 7.2357354 9.034718 4.8683114 4.1662645 -5.254605 -1.3378747 6.3676486 -13.592152 12.48111 7.155427 -6.991966 7.014328 6.8505216 0.84653956 -12.041085 2.6940744 7.9844713 1.0838889 5.88956 5.0969744 11.16675 6.292027 -9.197789 1.3384383 0.3679615 5.220023 1.83041 -6.941598 -7.1371226 6.4124722 -6.3263555 0.49030638 -4.4031353 -2.297413 -9.025667 3.729904 5.4795103 -4.0760145 6.894618 5.988093 8.105039 -4.044658 -8.580211 1.9431437 -6.9514465 -6.7532635 -12.484048 -2.1867747 10.519935 3.8760219 -5.910068 -2.6772745 -2.4291208 7.550585 0.3705692 3.0804586 -4.6083393 -5.009687 2.6021674 12.354854 -5.9402204 -2.2789972 -2.0565639 6.788597 -6.882347 1.7330179 6.9050326 0.867802 -0.22797962 -0.9359218 4.429612 6.4637046 7.7502737 9.755226 4.7457824 -8.987468 4.1475835 2.3575883 6.4119062 2.335678 3.744815 4.7235084 5.3068933 3.6051896 7.4937325 8.252726 5.271179 4.7749653 3.5659294 -0.5288628 2.431864 5.9565644 1.8338704 -3.8759007 -7.903006 -5.475214 -0.4577175 5.279797 1.4413835 -3.2465508 -0.5246801 -0.4912731 3.637804 -7.6714396 -4.3140974 1.1162949 -2.09347 -7.07106 -6.741899 1.7674408 -2.1333132 8.404511 1.0476907 -0.25957474 2.9171102 -0.9160583 4.6954875 2.9585805 6.1793165 0.5341395 -1.0010424 -8.593681 -8.230096 0.31778985 -1.6850665 2.3053207 -3.6846082 0.7495085 -3.1210015 3.8410504 -3.5884888 -6.332523 4.772518 0.8878177 -2.8367155 5.2078867 0.5929721 8.286391 5.604301 -4.21944 -0.5294034 5.3078585 -6.588966 2.1513424 -5.211208 1.8766093 -3.11118 -1.3638873 2.9088287 -2.8092215 6.8977733 -1.749723 -2.364189 -4.139084 -5.2975383 3.6244779 11.501309 -0.73029286 0.017927408 -2.4626074 -1.150145 -7.4193764 -8.643028 -3.1256979 1.1295319 2.3221478 2.8291554 -8.15839 -13.63141 -2.7132983 10.91943 3.8636055 2.932454 -1.5630462 14.426433 -4.050043 -5.940083 -14.851228 -0.57568645 -2.9262412 1.6141378 4.7482038	6alpha-hydroxycampestanol is a 3beta-sterol having the structure of campestanol with a hydroxy group at the 6alpha-position. It derives from a campestanol.
71464666	-0.6261415 4.148398 -1.1176456 -8.346118 -4.5655937 -8.723316 1.0051501 1.8698846 -3.8888135 -0.635402 4.0414863 -9.569493 0.46139428 -1.9209439 -2.5700057 -4.3624487 -1.292566 -2.245959 -8.286038 4.9032154 -9.206385 -6.1550665 -2.1810343 -6.865608 -5.2569485 1.3402786 3.937415 4.29343 -3.4979916 -6.71062 1.3425128 -3.5158563 0.25091374 8.799127 5.195958 6.0445805 -1.9002172 3.6357799 -0.79082817 9.64498 -1.9553752 0.4499322 -3.0999563 -2.5799155 -9.322575 -0.2909483 1.3624858 2.6322975 -2.3091881 6.5804863 6.4331164 3.192785 -0.57272506 5.1050863 4.928261 0.8806309 5.477677 1.7047906 -0.0127749 -3.5520673 -0.92082286 -6.851218 7.5321655 7.216773 -6.677593 4.262724 6.9587665 4.774112 0.3049701 0.029522777 0.061609805 8.25451 -9.203084 -2.4656308 -3.831354 -1.5139608 -5.95404 0.63546675 1.2018166 8.745452 -7.121441 -3.0504405 -3.4898918 7.4305315 5.124198 -5.0613494 -0.85858554 5.031178 7.4604297 -0.42288327 -2.3996875 -0.8438656 -1.5833598 5.248524 -1.6234499 4.8926053 0.9242095 1.191194 -5.053922 2.090465 3.0122824 0.24180323 -3.2524815 -3.6560676 -0.61070037 -3.97892 -5.7450476 0.29249007 -2.6516507 5.475531 -4.802397 -6.3449616 -7.538965 1.0824008 0.64977 -1.9203795 2.9823565 6.6998043 2.3213766 6.3919473 2.2381194 -0.07139668 -4.642367 -0.46217892 3.4677093 -6.9759593 11.001981 10.012814 -1.3338037 0.60503733 10.423884 0.5872532 -7.1565027 4.54765 5.9131975 -1.871082 -3.1985595 0.91849804 13.559697 -1.012846 -3.339824 -2.6885014 0.056649283 5.371294 8.161968 -11.893762 -3.270697 3.6941962 -4.7429123 -0.7836145 0.12638868 -2.3631911 -7.431872 4.409639 0.88211733 -1.3787761 5.411851 3.9545555 6.693956 -3.8892455 -7.356864 0.3959881 -2.1622212 -6.877738 0.17550988 -6.2799563 10.718312 4.2597084 -4.0064797 0.6814964 -2.908613 7.111038 1.8431712 2.5481572 -2.3760145 -4.3487773 11.341006 9.912525 -10.349511 -12.821977 6.012514 -2.0813243 -5.04884 4.634059 6.4961286 3.91524 -3.525251 2.6260047 3.9881952 6.687559 7.3355675 7.0646205 3.443939 -6.839723 -0.1823623 -1.1816833 4.4505024 3.8895369 2.3408606 -2.141476 -4.6684103 -0.31152058 2.0163078 5.245341 -2.2070541 -1.6525505 6.0910873 2.8477557 4.8782086 3.2878273 3.2297175 -0.7777997 -0.52826893 -0.06946604 2.9860592 4.2000294 -6.4793277 0.12842363 4.9628286 1.3746755 -1.0181137 2.448359 -5.240485 2.9430964 -9.824924 1.0972588 -3.4145756 3.8371305 -7.5007973 5.9503746 1.3448416 4.838337 -8.07236 -4.5195136 4.584566 2.2511067 4.0188437 -0.24793655 -1.7527429 -0.18804145 1.1168517 2.7580512 0.7053175 -0.58362484 1.6501728 -3.7154446 -2.0779128 -1.195925 -5.351621 0.5160657 7.392522 2.159115 -1.7911642 3.7656057 -3.2064457 0.4060703 6.562569 -1.2369145 2.359136 1.2256758 0.6338878 -5.408946 -2.2779753 2.243247 1.4555446 2.8607836 3.9155686 2.7227328 5.6045704 -5.040377 -1.935027 -1.27709 1.9904621 3.8541067 7.1661406 -1.9287254 -0.7539841 1.2767142 -3.008282 -2.2257543 -6.5322843 2.0028505 0.39699337 3.997304 6.978705 -0.32770914 -0.44553995 2.0368724 4.1997237 -2.0048738 11.059132 -2.0526187 6.13291 -6.916706 -4.2434864 -8.993523 -1.5264633 -0.023782782 4.2040296 2.73844	Glu-Val-Val is a tripeptide composed of L-glutamic acid and two L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-valine.
503737	-1.1688803 8.784918 -0.30270746 -1.9142965 1.4319263 -16.132698 -4.484367 2.0285728 2.7710834 3.1800911 4.3099117 -7.6427455 -3.2522633 11.389701 5.672139 -1.708755 5.6152215 -1.9893857 -18.037796 8.647797 -5.605238 -9.983948 -5.738252 -7.7897024 -3.3922145 1.6233678 0.36106896 9.345981 -1.1321826 -4.1506925 0.8890292 -1.1175774 5.5213203 6.687467 7.7717447 2.3719766 -0.47292873 5.002585 -0.3887581 -2.2872844 -6.906473 4.3455687 1.6519998 -3.8971205 -0.3917046 -4.320747 6.449989 -1.0485762 -0.24619219 11.730713 8.203721 -1.1033214 6.8591237 2.5170412 3.9514117 1.6661189 -6.562142 -0.5937894 -4.437437 -0.643675 -0.16777894 -2.8227272 -3.5784686 3.0327263 -2.9840105 -0.6074877 1.7825757 3.4960783 -2.4102502 -0.8104302 1.694685 3.6391177 -2.3543725 2.9980423 0.52941924 -5.801776 -12.382299 12.50913 5.739771 5.7364116 -0.62845707 -7.0358453 -0.8412811 0.18950582 1.3760884 -2.379398 3.814564 -2.9541252 10.359358 -5.6579046 -0.82438517 -6.807562 -1.9358156 1.4658706 0.26307556 -1.3584535 4.1989117 1.9440591 -4.9202685 -1.6496804 1.8917341 -6.5204687 -11.780536 -1.9260179 10.050391 4.6795936 -1.2269266 -3.6168385 2.5372615 2.1618247 -5.953965 -0.61856365 -0.06473297 -3.2039366 13.432699 -8.403036 0.3909881 0.6912529 6.5021777 8.530961 6.392688 1.0160509 -9.524675 -3.237882 10.502205 -14.495082 10.754753 8.119945 -7.2136016 5.3342643 2.4432507 2.7598255 -10.7645645 6.302918 17.41197 6.821632 1.642851 -4.4302363 6.547153 11.772561 -5.093795 -0.4021986 1.9532698 6.216261 17.15703 -7.5495496 -5.2457747 6.939559 -10.901097 2.7862942 12.2850485 -2.5477731 -14.95129 3.1709876 -2.4193094 2.473649 11.665459 3.5068202 6.851595 -9.783974 -8.550203 0.9541373 -5.5292416 -3.298314 7.4088745 -2.452067 21.004251 6.3264737 -6.77284 -5.388269 1.6653116 4.9944987 9.054345 -3.3349664 0.32093278 -2.0010664 7.5451427 4.888575 -4.439007 3.8938491 -0.2214866 0.15465419 -12.326744 -2.8755972 3.582803 -2.4210343 -2.88522 -2.6968997 -0.0820904 -0.5211727 7.170469 -0.14608526 1.6232529 2.6882944 -6.0086985 1.6087629 5.338009 -0.81420314 -0.48692998 0.54050475 2.8500028 -9.622253 4.2760434 8.560491 4.311742 0.8297131 -3.2566915 -2.1983979 5.0414653 4.8544765 0.19369444 4.26838 -2.1629734 -2.75121 1.6896467 5.465858 -1.3776985 2.2474086 1.0017564 -6.4554677 2.3044672 -9.9781685 -5.6592646 1.5998907 -6.2738576 -5.3723307 1.4421796 -1.3129313 3.4956558 -1.3670038 3.6235573 7.934765 5.467113 -0.6993107 -4.801822 -0.8391085 2.2072544 0.83337134 -4.9002113 -5.370548 -2.1779764 -7.914951 -6.1145954 -0.09565647 3.8429086 -1.5945219 3.2710788 -2.8805156 -3.734945 -0.22897997 3.5032187 8.314692 -0.6150383 2.276992 -0.29202318 3.9244092 4.0221996 -10.781324 -3.380906 -3.5276294 -5.4516234 -5.8443327 -3.4204519 2.965417 -7.0876684 -2.865935 2.3009114 2.0550995 4.0064864 3.400985 3.0336373 -1.6972762 0.24925962 8.546462 14.77386 3.8393328 3.4860764 1.3994071 3.3598185 2.2564213 -8.479195 -8.752301 -4.1425996 6.977142 7.737176 -8.145268 -1.1482903 -3.1941614 12.898694 2.963195 1.105984 -1.4174222 14.85343 -1.6706146 3.355503 -10.914264 2.6048405 -4.117616 4.331092 6.7655635	Liquiritin is a flavanone glycoside that is liquiritigenin attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has a role as a plant metabolite, an anticoronaviral agent and an anti-inflammatory agent. It is a flavanone glycoside, a beta-D-glucoside, a monosaccharide derivative and a monohydroxyflavanone. It derives from a liquiritigenin.
200164	1.3542072 1.4772255 1.1101475 -3.091546 -1.744938 -3.2994561 -0.6583436 2.4967773 -1.2441124 1.596827 1.5796208 -1.9148943 -0.02976796 -1.8687849 -1.908626 -3.51584 -0.0006785095 0.32931682 -2.1792667 0.5798563 -3.4716892 -2.9256163 -2.0643964 -4.162634 -0.61275035 2.665797 1.8071642 2.57904 -1.3416616 -3.667791 -2.4789073 -4.098421 0.74952245 3.163666 1.7241664 1.3464527 -0.32950807 4.514689 -0.09258677 5.3457456 -2.124553 -2.0024643 1.0948963 -0.34649232 -3.6875992 1.3011912 -0.53849906 0.38038042 -1.7069268 1.036581 3.550471 0.58697337 2.720067 3.6865797 2.2435596 -0.42100394 1.6633499 -1.7845074 -0.7523751 -0.2596681 0.71502405 -2.3231027 -0.07121272 2.0080276 0.1119805 0.28012726 1.340595 -0.5804864 2.3247015 -1.237252 1.6735189 1.8694136 -2.8112588 -0.65402836 -2.8838842 -1.2836717 -1.4270089 -0.19558904 -0.2661001 0.84770894 -1.5837593 -3.834872 -1.1371704 0.82595277 1.0571289 -0.3344305 -0.7943865 3.4718096 0.4389171 -0.2962561 -0.71464837 2.97455 0.18966684 1.0703933 -1.3329024 0.5484438 1.2448988 -0.45046195 -0.0011654198 0.32992613 1.7690413 -0.28878853 -2.08907 -1.9184611 -3.8518147 0.720114 -0.22769408 -1.7278836 1.2200208 2.1347148 -1.5070165 0.73669213 -3.089798 0.13953745 0.74092096 0.046342462 1.77233 -0.30537152 1.297287 2.3040423 4.158449 -0.8907551 -2.0744202 -1.2669219 -0.07603541 -3.2100134 2.2924137 3.2334454 0.6140089 1.0478675 3.355821 -2.0622652 -1.935534 0.764046 1.981651 0.5327936 1.4068205 -0.345838 6.4523997 0.024898887 -1.030637 0.15335767 0.004882671 3.6036413 3.8996453 -4.83659 -0.64761084 2.8823853 -1.0769873 1.0618443 0.5938953 0.40619346 -3.8154726 -0.8723275 -0.5218259 0.47998357 3.5216784 2.4674695 3.963679 -0.20619133 -5.822368 1.6223795 -1.0404112 -3.1116755 1.6455307 -3.3470743 2.0860226 2.52192 -2.8133178 2.55793 0.7352204 1.6813635 0.4858153 0.86512005 0.11083759 -0.8314241 3.7017355 2.3912425 -1.1275953 -4.16299 3.0416098 -0.041082844 -2.1983345 1.5520115 1.9216707 0.23706648 -2.3105512 1.6305078 0.7909479 3.4731166 3.3064895 4.8195133 -0.45747364 0.02610083 -3.3074346 0.64965725 1.5864285 2.6475296 0.69729054 -1.303904 -4.2435284 -0.44671366 1.7512679 3.6305237 -0.70954096 -2.0571911 1.3315392 1.3931327 1.2553799 1.7932142 -1.319392 -0.2243552 0.41726428 -2.3580656 2.4664602 -1.7356331 -3.891045 -2.5727463 2.3451815 0.6209214 -0.14383295 1.634079 -2.8483474 2.6354387 -5.4747066 -0.2792892 0.5584158 1.2117587 -3.2045524 0.6475548 -0.36469844 0.69942176 -2.9422152 -1.8957143 1.499737 0.5358699 4.333442 -1.1584877 -0.47798997 0.7004565 1.7917753 -0.18728307 -0.79030097 -1.1770262 1.9547198 -1.5004988 0.7525602 1.481668 -1.5710742 0.7818526 3.8696752 0.44678807 -1.474157 0.9400652 -0.19374137 -0.12810451 3.4708447 -1.9949217 -1.0937849 -2.7304099 2.0106175 -3.0959482 0.92560005 -0.8913934 0.38857746 1.3634877 -0.32606137 -1.5466777 2.7607062 -2.0353804 -2.3028347 0.9216784 4.7346706 3.6384213 1.150801 2.0077891 0.93920326 -1.1378932 -1.4825249 -1.3528693 -2.5194445 0.20918202 -0.8269017 -2.4815195 3.0157876 0.11489391 0.8759594 -0.83203447 2.0615847 0.21462 6.2694798 1.3321035 2.3039117 -0.8126555 -0.042948708 -2.9854586 0.58170164 0.20443374 3.8397102 1.9942849	Adipate(2-) is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of adipic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of an adipate(1-).
86962	-0.17395665 2.4114816 -0.40033326 -2.1211436 -1.868503 -4.012357 -0.010405242 2.5780277 -1.5883632 1.8217989 0.31866905 -3.4328122 0.5200626 -2.0648143 -0.9464954 -2.596211 1.3812252 0.7250711 -4.2528257 1.5880132 -1.6901255 -3.6599057 -0.94373494 -5.1891527 -1.1404779 2.005514 1.7726952 2.9875047 -2.445981 -4.0678344 -1.8860307 -2.0816247 1.4181268 4.0585294 1.3217847 3.3028476 -0.84659123 4.761208 0.8257526 5.5413365 -2.406875 0.36984938 0.51214844 -0.68319017 -4.994783 1.0791922 -0.5090285 1.406661 -1.8801868 2.2737231 3.1644568 1.4067708 1.5501553 3.5181468 2.3849967 -0.05924759 0.36429667 -0.647343 0.789582 -1.1512206 0.4230755 -3.7586405 1.0988699 3.3880014 -2.096308 1.2073611 1.6630543 0.47036037 1.9621296 0.3263779 2.3093276 2.866185 -3.2552233 0.6327296 -1.2806417 -2.2440782 -2.4968514 0.36397997 0.7509355 1.8011799 -2.5976837 -3.6969378 -0.6528903 2.5268223 1.9407178 -1.7474201 -0.98536676 2.4955442 2.1437817 -0.99854106 -0.08963779 1.9532546 1.6150792 2.6677954 -0.31240657 0.11791746 1.536063 -1.9480364 -1.1937957 -0.17012979 1.6813055 -0.1451898 -3.1895335 -2.4233317 -2.4610076 0.42117175 -1.866393 -0.1718784 0.6474564 3.0681715 -0.49693123 0.41281942 -3.6599727 -0.61514354 -0.016785495 -0.4685775 1.5176275 2.7323582 0.8307545 3.4841092 1.5407627 0.51990366 -2.3286288 -1.4011036 0.12992196 -2.8742027 3.7711709 4.108493 -0.7737074 1.6746337 3.5441 -0.5587755 -3.3482037 1.5892701 3.5390313 0.06656198 0.4806292 0.7340567 7.986484 0.76574314 -1.5100839 0.2372638 -0.5155743 3.7120059 5.090592 -6.8803687 -2.6331918 3.226952 -1.9313402 1.6065712 0.8918967 -0.8839848 -4.242164 0.44972765 0.02002047 1.4247493 5.279386 3.4678376 5.577983 -0.92949355 -6.7305045 1.3349313 -1.1370407 -2.7303407 1.1231128 -2.7204874 5.439721 3.5408268 -3.4082 1.6325045 0.8454951 2.278183 1.8366089 0.67994857 -0.4016378 -0.267151 6.076345 3.8276043 -3.4371583 -4.284127 2.6246438 -1.876685 -4.2626343 1.5188165 3.0170898 1.768605 -3.3720024 0.63610137 1.0033652 2.2867558 3.6877334 4.3283095 1.4938407 -1.2558318 -1.7347262 0.9761509 3.0670102 2.6895087 1.5762342 -0.8833199 -4.8399715 -0.44882122 1.0931598 3.4654746 -1.1447867 -2.509443 2.1420813 0.8733734 2.2040317 2.1942763 0.52405286 1.30231 1.5326258 -2.7775664 4.1322937 -1.1771506 -4.42238 -2.2244391 4.6619887 -0.50718075 -0.82998145 3.6802204 -3.8116925 3.3730042 -6.359521 1.0675879 -1.1273048 3.342136 -2.7362103 1.9906654 0.7545231 1.4956961 -3.6422663 -2.186212 0.3714859 1.0088522 3.612053 -0.5095879 -2.6151206 -0.77567184 0.15265374 0.23694931 -0.7400841 0.016901514 0.8486109 -3.26004 0.27553546 -0.26042986 -2.5910745 0.6882965 4.428085 0.36577678 -2.0717678 1.2282398 -0.44557962 -0.5531152 3.7219014 -2.1810434 -1.1130661 -2.3641713 0.53889 -4.879729 -0.372957 -1.4048502 -0.24603915 0.601269 1.7399225 -1.7863392 2.119895 -2.924754 -2.4537966 1.1336751 3.0449917 3.0939028 1.4429717 2.2374184 -2.4536502 -1.7592378 -1.1221225 -1.2486749 -3.1916552 1.1439917 1.5801308 -2.0096328 1.8899636 -0.51386184 0.7097966 0.24529634 2.593372 0.85633487 5.4906306 -1.0522825 2.4198344 -0.8429138 0.08861394 -3.1362257 1.9606718 -0.54607135 4.33407 2.8385112	2-oxopimelic acid is an oxo dicarboxylic acid that is pimelic acid carrying a single oxo substituent at position 2. It derives from a pimelic acid. It is a conjugate acid of a 2-oxopimelate(2-).
72193821	11.667668 26.318659 8.171295 -14.351701 6.5268974 -28.572336 -9.542479 18.528576 -4.7239003 20.016111 27.991896 -21.083324 1.7036886 7.0888057 6.4529734 -14.056212 7.517466 6.477147 -41.395138 12.739513 -23.38447 -19.798685 -16.589787 -27.706432 -21.334946 14.411317 5.969981 28.414211 -13.883293 -20.486443 -0.24114408 -8.6178875 -2.2366433 19.754816 31.510658 16.060705 1.6425548 30.65377 -2.3102014 11.850986 -12.295238 -12.237206 -5.986793 -9.310576 -26.703512 3.8389895 6.8549895 2.2403047 -6.476404 13.134141 30.840635 5.537511 21.49355 16.010038 21.653772 -13.606894 2.8710454 -1.1753912 -8.13224 -16.45412 5.771389 -23.735481 8.810215 26.809002 3.0795453 0.37432823 8.897675 0.088069156 9.511897 -7.3615007 3.7270057 4.0848756 -23.413788 11.302322 -3.8507824 6.4598513 -19.859985 16.104622 10.427557 8.152454 -14.781465 -10.089902 1.744953 18.37281 5.1575847 -4.1340933 13.393613 9.155406 28.449894 -16.853489 -1.3317488 4.1520586 14.728507 -0.87461257 -9.303266 -0.62754655 13.699138 -1.122763 9.080614 10.059077 15.066991 11.968846 -16.358479 -3.075473 -12.025621 3.512126 0.5010244 0.4997893 13.078526 30.236746 -23.979893 -1.4307872 -23.611015 -6.651238 14.97002 1.5886674 -10.221389 7.8143473 21.729937 23.07266 34.700443 -0.7673888 -23.738108 -0.016842019 19.96264 -42.572044 36.963455 30.647188 -6.5909233 30.46125 25.092196 -9.56304 -21.315573 21.03681 32.20944 -4.072011 12.150006 0.54317486 38.738846 16.850315 -6.067882 -6.0412345 6.680292 21.339659 36.747513 -38.79367 -8.343771 37.149925 -30.50466 2.0648966 14.722358 -0.40388748 -32.046276 4.4251914 -9.43629 7.7096186 19.097126 30.273197 37.625587 -12.434277 -24.139488 8.431182 -22.48742 -17.489002 19.901814 -9.850183 29.20845 22.48773 -21.643003 6.555231 8.106947 21.04553 9.630542 -4.2018723 0.44211227 -4.767305 36.66294 13.186274 -9.606887 -15.690014 2.0713902 2.5436625 -11.7642355 -3.1840851 19.809237 4.127577 -6.795636 -4.1299515 10.333884 9.034176 15.792689 26.2414 0.7212588 -4.2019477 -5.3412585 10.036034 7.381648 2.264704 3.8556998 1.2784362 -11.425172 -9.509256 13.899839 17.23298 7.35952 -3.7505393 3.4250727 -7.2619276 15.739144 11.01192 -2.2718124 4.70666 8.0034685 -7.4825163 1.1715686 6.4268284 -5.3356733 0.7586477 20.671232 -6.230571 -7.1601276 2.4001377 -14.486136 11.200953 -36.520348 -5.4006577 -12.704098 -2.084508 -5.324529 5.8871355 2.559606 15.199124 -7.8422303 -12.578403 5.1809163 1.4206176 30.566084 -7.070435 -9.842553 -9.125232 5.006925 -2.7158363 2.0347946 -10.412623 14.778961 5.5276885 1.6061691 -6.789006 -8.438164 12.688078 22.99339 8.655496 4.87847 3.0642247 0.9839424 2.156215 15.201636 -24.07742 -14.649062 -9.575914 3.67282 -13.656981 -5.4899454 -8.627507 11.469065 -1.9236281 11.197983 -2.5346649 19.944202 -9.175571 -5.940529 2.7816072 12.788032 1.8110663 20.576254 19.551807 -2.7912147 -13.600394 10.431718 -2.624327 -5.292974 -2.382405 -13.447007 1.445515 22.814976 0.21352327 1.3708495 -11.930613 14.948044 3.317021 22.218021 3.339627 20.399311 -7.6946244 8.955992 -20.70835 1.1708757 10.003217 7.353273 10.8028	(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA.
91828255	-20.643776 49.368446 24.302433 -12.83508 -8.518318 -126.783936 12.82062 -2.7358198 67.49933 30.209322 8.557884 -30.55156 -54.971626 26.802221 27.504604 -12.448037 35.8962 -54.429047 -146.40117 75.784454 -40.055805 -107.67395 -75.84775 -37.197693 -49.736443 16.145597 28.098171 46.097477 7.052955 -47.453697 19.90815 -26.295773 12.921123 61.614326 100.841934 10.735134 -34.48399 69.98845 9.938017 4.4677505 -67.79441 35.150257 -1.0946643 2.2035022 -25.344017 -1.8524647 -7.081832 49.752922 -19.468851 129.8535 55.553066 -19.124357 64.41793 21.800898 92.453285 5.2223945 -16.33547 75.00034 -23.0648 -19.331285 38.375633 -50.52251 15.033119 50.079884 -46.680637 -0.6442313 42.71807 21.14334 0.27861378 -41.81807 5.066278 31.081768 -78.77949 21.464594 -3.9799788 -36.95891 -107.46209 68.11234 3.00686 22.570072 -71.00407 -51.041878 -34.28508 24.21753 43.98179 -27.503044 54.175972 22.09061 61.964638 -14.577672 -7.1381135 -1.5912976 -2.2979374 34.31605 -15.284932 -12.031319 56.713886 11.937592 -10.779388 -26.02196 67.71143 -8.50677 -91.0123 -14.488587 52.26908 18.01324 -22.830269 9.166336 7.37478 45.31164 -48.7252 29.921728 11.820842 -9.74852 96.02594 -60.298157 -29.916084 41.54847 66.53425 53.362846 50.168972 25.39926 -72.73449 -23.856632 53.51965 -118.09965 104.059326 64.74364 -75.11002 55.118282 2.9522235 39.166725 -98.41343 110.77483 137.36208 18.485996 22.902958 -19.779919 121.63575 85.86705 -49.431396 -6.6542063 18.244825 37.910713 139.78806 -70.78255 -47.229786 107.629684 -74.166756 10.430767 40.19577 33.216915 -71.022606 29.537241 13.134073 32.70326 120.51252 71.447266 128.96675 -30.203568 -121.38392 -3.2551951 -62.876873 -6.167334 32.573208 -20.95568 175.11465 48.699287 -80.112206 4.980035 48.79358 70.67844 59.582546 -16.675238 -25.597265 2.0755444 107.514595 99.02447 -28.64936 -21.744225 -62.526875 7.434239 -68.71484 15.143259 12.626536 -12.657083 9.787168 -40.97088 31.4964 -0.23208283 51.233704 38.11401 22.9195 32.54229 10.256608 47.16281 26.195791 10.37951 19.373972 13.198726 -1.1750996 -4.82665 36.955578 86.4824 35.312767 -9.002326 -1.4090466 -1.7087566 0.08435633 48.695995 21.627602 -17.871536 -44.026104 -20.786167 -22.353916 55.22123 -22.961975 -6.2608547 39.195385 -29.209093 -8.236386 7.656003 -14.610429 67.84471 -43.05064 -53.481728 -60.59902 36.4001 14.654892 45.155983 1.1978114 19.694263 8.422744 1.2623734 -2.786268 6.006249 61.18331 -2.032365 -96.56527 -50.421734 -9.055883 -0.54417527 -1.9178615 -21.306614 54.918755 6.456846 5.0819974 -41.58567 -24.498112 -8.530469 32.918182 23.213915 -36.173172 38.951687 32.457493 45.404903 7.690404 -87.38845 -35.118355 22.35744 -39.675137 -47.286858 15.101843 -9.706331 14.002672 -24.870142 45.383934 38.96463 72.57865 -26.939163 10.475564 7.0374365 2.7650268 11.501457 98.84437 88.15387 -18.243313 -43.04458 42.66242 41.86629 -5.6455784 -6.252608 19.816868 6.727284 65.6099 -56.819412 -38.147736 -15.249677 77.40237 15.886723 49.43793 -52.679733 120.03001 -20.074253 21.159912 -111.38453 -22.790556 -25.36139 59.887695 32.968117	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a pentadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide unit [linked (1->3)]. It is a glucosamine oligosaccharide and an amino oligosaccharide.
22361325	2.8738582 3.2608526 1.8333954 -7.556155 1.446629 -5.829995 -1.8650204 6.7097206 -5.7064056 3.526479 5.261639 -9.656751 1.1214335 -4.196643 -3.0285654 -4.5746 -3.6444173 5.2505918 -8.60108 -1.0659275 -7.3503885 -5.2720113 -0.4606401 -14.420305 -2.5200899 8.824359 1.2835019 7.6138616 -5.9807343 -5.2950606 0.6651495 -6.200535 -0.66040957 5.6198254 6.460322 5.9269977 -5.8095226 14.199475 -2.9641435 9.617092 -3.1268003 -10.308785 -0.21248515 -1.5261006 -9.792021 0.14524007 -3.202211 3.267894 -1.3461126 6.8305 7.990951 4.030362 5.7757854 6.377218 5.3548174 -7.2782683 2.6251197 -1.7217003 0.78952396 -2.3602495 -2.4021347 -11.040372 1.2624707 12.197017 6.7990675 1.158838 -0.63910764 -1.6384372 2.5947266 -2.4110732 0.072716706 -2.0250807 -4.708335 5.799389 -3.0917537 0.19432607 -0.41818962 4.7606597 0.718806 1.1928711 -7.7025886 -2.9343545 0.52130497 6.3341866 2.545255 -1.3800032 3.6759443 4.1491475 11.452708 -4.7189984 2.8393528 6.814781 4.7733016 -1.4831849 0.53614664 -0.42908835 1.1749532 -0.6607939 4.2350583 8.341211 6.0966616 5.150703 -5.491602 -1.5833509 -8.982122 5.218959 1.3097695 2.5130603 3.652258 9.1341 -4.906622 5.750872 -7.572171 -0.9707731 2.3933144 -1.7073746 -0.3792565 3.5056295 7.089707 9.936499 12.31662 4.0570774 -8.372147 -1.2022471 3.0723298 -13.8214855 6.845504 11.497772 1.6784234 4.787383 12.615136 -7.1125674 -4.469397 4.127337 6.9423633 -2.16737 5.2248154 2.5497077 14.023715 -2.2964005 -7.2151318 1.4674652 0.576665 6.165974 11.700034 -15.103976 -4.8424587 10.465948 -6.9032207 1.7138013 2.9137607 -0.031686127 -7.0029216 2.4930568 -5.070826 3.7372277 7.0864396 10.057283 13.69062 0.62200683 -9.749136 2.8393247 -5.610516 -8.3899355 7.6987653 0.58756185 6.1272254 9.185477 -4.791521 7.6243935 3.5309534 9.945555 -1.8474082 0.65940744 -2.415419 -1.3981886 13.902696 5.896173 -12.966843 -15.386549 2.5223432 1.4861292 -5.5662317 1.8878713 7.375629 4.1614504 -2.8334076 0.78677166 6.343341 10.264455 3.1771433 13.758312 -3.683085 -0.81213176 -1.8874317 1.908446 0.33001128 7.4533725 5.042099 0.79837537 -7.8617573 -0.8146104 3.7576234 3.7500107 1.7085263 -8.793437 1.2693688 0.7727314 0.75247353 1.2786762 -4.0465894 -1.688906 5.2449017 -8.792923 0.7343136 -1.145767 -8.997451 -2.22384 8.354532 -4.011458 -3.5919328 5.779293 -5.3820114 4.705226 -19.264215 1.6464561 -4.8913693 0.002957508 -7.6253605 8.465841 -0.6395494 2.7051091 -6.125686 -4.282991 1.388554 -0.35245183 11.368234 0.23417403 -3.8068883 1.8947846 -0.55023766 -3.6259327 3.2879293 -2.5207384 4.414415 3.440307 2.7823052 -2.3242593 -4.7195616 7.349678 6.3910985 -0.6623703 -1.7431488 3.812853 0.29158267 -2.98189 6.151294 -8.54708 -6.5077806 -4.109369 1.6772786 -5.880582 -0.30622843 -4.5947547 5.1975803 0.45174286 0.8143858 -7.117241 8.809713 -3.5007071 -5.0954943 -4.1040225 1.4896674 3.6061416 1.4145437 10.403027 -3.5488355 -4.585368 6.653777 -4.9681077 -5.8254085 -2.0362613 -4.176326 -2.761855 9.670593 3.8068469 1.5915024 -0.31789643 6.505951 5.847036 9.792709 2.987713 6.2819304 -0.964 2.6991801 -8.384405 5.581131 -0.92084867 5.6938505 5.2114964	2-hydroxybehenate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxybehenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 22:0. It derives from a behenate. It is a conjugate base of a 2-hydroxybehenic acid.
17903417	1.6085895 1.7739762 0.5636717 -6.193891 -0.19970484 -4.2341046 -1.1639892 4.4363103 -3.7099404 2.1887481 3.0680857 -7.452273 0.10697434 -2.1135538 -2.4031825 -3.8661945 -2.199746 2.2711914 -5.6256785 -0.52506816 -5.7402377 -3.174748 -1.4626795 -9.911172 -1.7990072 5.598938 1.0911188 7.002566 -4.0838833 -4.278482 0.10310355 -4.828376 -0.91947365 5.07297 5.3381166 4.140892 -3.963144 9.70979 -2.7640948 6.725651 -1.7987645 -6.8597507 -0.14186722 -1.6161139 -8.348443 -0.40829262 -1.6320387 2.0212984 -0.43480068 4.8444967 5.6318173 2.1655643 4.4624057 5.0107193 3.4500966 -4.8054075 2.3225722 -2.0091789 0.03529045 -2.4499905 -1.6113276 -8.28364 1.2171036 9.053281 3.5677953 0.61384916 0.66607136 -0.049985267 2.2187958 -2.3597074 -0.022906542 0.51515317 -4.74149 2.794447 -2.8950133 -0.7673591 -1.2523872 3.5508094 0.9120322 2.024742 -4.840881 -1.6804528 -0.7340139 4.754518 1.9985707 -1.0276945 1.9540609 2.9121954 8.092959 -3.7702296 0.33629245 5.1917906 3.1275406 -0.8362784 -0.3452709 0.44333 0.49582765 0.6081215 2.3707201 5.5392776 3.810179 2.6100204 -3.519784 -0.82946205 -6.606167 3.5325117 0.21391119 0.68674767 2.4285605 6.3996534 -3.6030862 3.25003 -6.632172 -0.7239183 0.690596 -1.0154345 0.7280227 2.2861097 3.807944 7.5038447 8.41429 2.9232314 -5.0550156 0.12947203 1.1049126 -10.110405 5.2288 8.088294 1.1254132 2.9471383 9.742479 -6.095805 -3.5382578 2.38898 3.6770313 -1.9402208 3.3343947 2.3436403 11.104561 -1.2056046 -5.507829 0.69839346 -0.2729409 4.729183 7.6899023 -11.591023 -3.672009 7.2008963 -5.377511 0.7846782 1.4929582 -0.93872845 -6.1713557 2.3555405 -3.1900895 1.2119827 3.9525504 7.0165653 9.622886 -0.20432606 -7.280656 2.1662917 -3.726033 -6.583687 4.438392 -0.4441548 3.8516645 6.761773 -3.4866617 4.7139087 1.7134068 6.3645606 -1.2848241 1.254968 -1.8938763 -2.3202355 8.719563 4.535519 -9.346606 -11.213213 2.8115988 1.0549428 -3.047229 1.6964735 5.317553 3.2227395 -2.5381713 2.11236 3.5314765 8.507745 3.0963795 9.830039 -2.6885638 -1.1924565 -1.847495 0.40731776 0.8565422 5.8602824 3.8503323 0.6361966 -5.773645 -0.3476527 2.7803957 4.3013062 0.35008696 -6.120962 1.7882128 0.65849346 0.84947056 0.84084094 -2.7818403 -1.6687983 2.135047 -6.5478606 0.54524773 -1.5316917 -5.997997 -1.443455 5.676823 -1.8272083 -2.3958216 3.1646407 -4.298485 3.2048657 -13.668072 1.1585703 -2.4176722 0.9138608 -6.270357 5.7601 -0.13306463 1.9079385 -5.5064926 -3.5990872 2.0588622 0.009359451 8.15761 -0.23072518 -2.007224 1.2929444 -1.0843099 -1.2838736 2.229718 -1.9528922 3.064668 2.019402 1.6386993 -0.9359664 -3.5433688 3.985293 5.1571474 -0.69809604 -1.4928638 2.2627637 0.17726488 -1.9249673 4.556653 -4.7857933 -4.5864854 -2.72436 1.7119538 -4.1768093 -0.23106787 -2.0479057 3.6200945 1.3305323 0.28486228 -4.755228 5.398019 -2.482873 -4.0756283 -3.25546 2.1413012 3.261437 1.2871544 6.593095 -0.9004575 -1.9828877 3.3370848 -4.0007267 -5.463797 -0.46641892 -2.7059126 -2.274846 6.7759433 2.4460964 0.47583082 -0.06832361 4.6943073 3.6331773 8.057041 2.8029087 4.3947644 -1.4869226 0.7995951 -6.674538 3.2604058 -0.31413725 3.6327178 4.056113	Isoheptadecanoate is a methyl-branched fatty acid anion that is the conjugate base of isoheptadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a methyl-branched fatty acid anion, a saturated fatty acid anion and a fatty acid anion 17:0. It is a conjugate base of an isoheptadecanoic acid.
122198260	6.5878325 12.917992 0.018251866 -7.278482 -3.6309042 -9.1993065 -8.178048 3.916305 -10.391701 6.718506 11.128944 -8.169317 4.7732034 5.8178935 3.1733034 -5.3527255 6.619672 3.5075681 -16.98296 6.8048716 -4.5971465 -7.1236663 -2.1087155 -9.353283 -8.458957 4.2032266 8.521533 12.6071825 -6.7340603 -7.6136 -0.77117175 -3.7146828 -5.108079 6.1665745 15.194802 8.594647 1.0282329 3.883476 -0.59722495 3.7172318 1.4809234 -4.1177635 -0.23959874 1.4101629 -7.91099 4.4976892 -1.2194 1.4476478 -3.1638083 1.8009548 7.3605886 6.5297356 3.8141613 5.3685894 -0.60369366 -2.9578605 -2.8962893 2.7901642 2.5385804 -6.304653 1.3915896 -8.562134 0.38844264 8.738272 1.2535734 0.48453337 4.7326193 0.30267695 3.8506851 -8.714063 7.8638797 0.88206017 -7.537988 0.19481358 -2.6404543 2.7124293 -7.6370525 7.5011673 3.4297678 5.8111653 -4.962894 1.2789081 2.4745119 10.650938 1.6848042 -4.5958257 -4.3116713 -2.2227864 10.735488 -3.9569013 4.0272384 0.93449956 6.150523 -1.5349061 -0.8154304 4.560563 -2.627929 0.17008626 -3.8381066 1.8797934 5.500963 -1.1095495 -7.0832543 -4.707695 -2.728654 5.5853057 -5.7859426 4.77263 2.588165 4.4949393 -6.0079517 -3.1989346 -11.426683 -5.8894005 -0.9926468 -0.6766206 -8.71051 9.036007 5.17725 10.782876 10.964918 -0.16445474 2.8916256 3.4876456 7.966532 -14.760908 9.612107 11.247577 -6.41282 5.3467717 9.440604 -2.3702347 -4.7406588 2.0002136 8.36672 -8.498665 0.59462 -0.16990805 12.867576 2.3283648 -1.1343191 0.90994376 3.4469154 6.5543413 8.552977 -14.57654 -4.0152473 5.9833846 -5.258402 -2.1452417 -2.8573737 -3.6598263 -10.801544 4.9935203 2.1547287 -3.515891 -1.5374436 9.633324 12.30878 -1.8091199 -9.670739 8.777664 2.372159 -5.085389 8.231707 0.54681945 5.591631 8.736071 -1.6849134 3.6601574 -3.682416 12.302446 -1.5876769 2.2602098 -5.020233 4.4746413 12.92784 4.9949765 -4.893016 -6.5800853 3.37886 0.95522714 -11.898293 -1.2139785 5.9447565 4.2166915 -6.6290708 -3.082413 3.752572 6.665476 4.7409987 11.198154 2.4137263 -5.3873 6.4005194 6.9921193 8.806847 1.4477946 6.4662323 1.2615608 4.438346 2.8416145 0.33642116 -1.5276849 3.1433475 -3.3876727 1.6706057 -7.476317 7.2275114 -2.9635081 1.9213139 3.6998246 7.329263 -6.058485 4.7701516 -3.1788757 1.2395498 -7.010154 5.248785 -3.861887 -1.9286902 7.3692317 -3.3365579 4.4013176 -12.946452 3.9251451 -8.652513 2.171963 -2.710466 7.479505 3.6719184 2.7336543 2.692995 -3.5839229 5.3080215 -5.5546317 3.2690053 -5.1035466 -7.3641567 -11.625205 -5.5931945 -1.8618286 2.1601088 -6.783744 2.7632725 6.7191124 -6.297635 -1.2008758 -5.439461 7.3226085 7.7703686 3.394402 0.89904344 3.5509932 1.4490994 -7.324892 10.011993 0.83021975 -8.696242 -3.9798172 6.1517386 -5.994647 -4.0037026 -4.2382336 1.7172804 5.886695 12.246849 -1.4856629 7.934755 -2.2942066 -2.1038353 -2.5136251 -1.2017272 0.4017869 1.9526187 10.6554 -0.07167142 4.1367745 5.962976 -4.0930986 -8.83405 7.7732306 -3.1363401 5.747205 8.100117 4.8256593 -0.63404757 -0.23996192 8.616655 6.6229916 5.999256 2.055422 4.4712744 -3.208387 -1.0063863 -1.6482575 -0.9926998 3.0292585 3.9356976 1.6595409	(6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid is a member of the class of resolvins that is (6Z,8E,10E,14Z,16E)-icosapentaenoic acid carrying three hydroxy substituents at positions 5, 12, and 18R. It is a resolvin, a nonclassic icosanoid, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoate.
45266557	9.11356 21.358591 7.132501 -10.498301 6.6774507 -24.57191 -5.952421 17.159025 1.8631237 15.472056 19.949379 -15.962137 -0.61312544 6.9075875 5.541915 -12.868488 5.343508 2.403264 -33.998882 11.31643 -22.330175 -18.469604 -17.73043 -20.540148 -18.107834 11.165684 4.3913836 20.716997 -10.217838 -17.286938 -0.7979605 -5.0654306 1.4232951 17.520903 22.73442 10.433984 2.0374033 24.019398 -1.0034595 8.160965 -13.887006 -4.980755 -4.018127 -8.846867 -21.073061 1.8154951 7.276131 0.8945085 -4.8274393 9.568073 25.429903 0.6594056 16.550497 12.7825985 19.976753 -8.788886 2.8042567 -2.552605 -9.011913 -13.254352 5.392836 -15.976771 8.322803 17.919012 0.35195914 -0.7557137 7.71743 1.0016968 7.090433 -0.86127734 1.0621684 6.1571145 -20.422195 8.771277 -2.5037699 2.737188 -18.43868 9.748805 7.0831003 5.76416 -10.421905 -10.847171 -1.0070367 10.709724 3.4503593 -1.9602435 13.148885 8.9313965 20.424103 -11.707839 -2.6683688 2.4060335 9.789202 1.7096528 -8.144868 -0.057691604 15.136886 -1.0293808 7.732254 6.7439127 11.751418 9.964836 -12.530094 -1.0769573 -7.165599 -0.32634002 1.6330739 -1.8744711 10.112641 25.023909 -20.205557 -2.2933981 -16.035946 -3.8062716 15.227587 0.74938965 -4.417137 1.935959 16.47664 16.69375 24.87386 -2.066909 -25.570522 -0.29747045 14.544358 -30.68332 31.151148 20.886421 -1.9688388 23.970703 17.701065 -4.336806 -18.39023 19.13263 26.889606 0.3625952 10.703287 0.6528287 31.317766 15.21803 -3.1202505 -5.6698375 4.821483 18.472015 30.517683 -28.632458 -6.3071427 30.461317 -25.781588 2.4486322 15.015338 0.8580488 -25.96271 2.6834092 -7.5836368 5.862548 18.848179 24.47966 28.558434 -10.98632 -17.768177 4.724594 -22.143156 -13.740827 13.399717 -11.00925 27.175844 16.349499 -19.992657 2.3006673 8.380783 15.645453 10.035544 -6.0263805 0.7123101 -7.0557837 28.625734 11.344814 -3.702516 -10.433071 2.1503334 0.9561528 -8.547588 -2.9741876 14.686869 2.064791 -4.4495463 -2.8687665 5.7921963 3.8878934 14.577628 18.378864 0.9281552 -3.3184278 -7.3646073 5.691325 3.655831 -0.5566369 -0.23567706 -0.47382575 -11.178576 -10.657325 12.353589 18.12395 3.6106005 0.06706081 3.1644366 -3.7733703 13.649318 12.410699 -0.03467965 3.2982883 3.2955673 -1.3536063 0.059598178 9.2813225 -6.2457356 5.308112 16.46674 -1.9481926 -3.9169173 -4.732027 -11.560796 8.952993 -24.547522 -9.047927 -6.520011 -0.8624471 -2.19521 1.2018042 -0.9578135 13.443276 -7.323783 -9.145325 2.6782405 2.284686 23.3731 -5.427699 -3.8956234 -5.117934 6.4635353 -1.7123668 0.14500389 -8.450688 13.116229 1.197555 3.999843 -6.7110486 -5.1815023 3.9790573 16.962397 7.229424 5.2321353 0.86315906 -1.0287976 6.1618185 8.474867 -21.26222 -8.904665 -7.274106 0.45188096 -10.492601 -4.1082606 -5.4657435 9.004936 -3.8512926 6.449246 0.8543054 13.752791 -7.5738215 -3.1519625 4.379471 14.776583 0.57852197 20.958979 10.665742 -1.7932916 -13.78042 4.557169 0.92035306 -0.34551147 -5.970527 -10.352678 -0.06045884 17.328415 -5.382743 0.11372748 -8.792174 10.943861 -1.0905902 19.810818 2.1083944 16.570705 -6.273091 6.226408 -18.234156 -0.65431565 9.408734 7.167133 9.422327	Trans-tetradec-11-enoyl-CoA(4-) is tetraanion of trans-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a trans-tetradec-11-enoyl-CoA.
440641	1.0515211 6.923826 2.322549 -0.95930886 -0.5156335 -9.230442 0.932002 1.6107689 4.8757977 3.233139 2.780863 -3.0678039 -3.1390524 4.1708503 1.3484449 -1.1663978 3.9705465 -1.5858679 -12.412609 5.664701 -2.9415054 -8.663499 -6.985231 -0.95134 -6.1717257 1.9668281 0.31166288 4.1519513 -0.7289271 -3.1796417 0.09302549 -0.6438056 1.8142047 3.8305373 7.941188 0.65373874 -1.2168049 5.6731296 -1.1193993 -1.1486739 -5.344099 2.9813423 0.056405768 -2.0068612 -3.6226373 0.8827728 0.6351963 1.9600285 -1.0555243 4.89621 3.6138124 -2.017791 3.4028585 1.0039628 5.483479 1.5451441 -3.22654 3.8433213 -3.2368293 -2.7803867 3.3079593 -4.182002 2.1335824 7.374385 -1.7651274 -0.6804761 0.99986386 1.6825185 1.1935633 -2.3082945 -0.95334554 2.8728678 -5.615547 2.9970381 2.6376736 -0.41498566 -4.962625 6.0158315 -0.6879402 1.4805107 -1.3628719 -2.7356422 -1.7094992 0.7796798 -0.6544449 -1.2541181 6.1362977 1.3200257 5.5279503 -2.013489 0.18597713 -0.55988985 0.5199251 -0.1763521 -1.4257705 0.9512776 5.6022487 1.1930308 0.95059174 -0.62314236 5.037676 1.025977 -6.935725 -0.57808715 2.7933135 0.73924464 1.3880676 0.38323945 1.8769233 4.083431 -3.7968502 1.392609 2.1672428 -1.2178869 8.398279 -3.1711345 -2.1792672 -0.7888295 3.4579666 3.8892677 3.895429 1.6423032 -9.497508 0.08480834 2.3016908 -7.7396393 6.0080776 4.9135957 -3.3758626 5.4383845 0.30353194 2.570174 -5.9747453 6.095982 11.749572 1.4163189 5.7387495 -0.24005945 8.818543 5.445482 -1.7980999 0.6851708 0.46975732 1.8551651 8.761012 -5.7518377 -4.60193 8.085983 -5.843562 1.6102711 4.7100453 2.0537841 -7.580536 1.0858375 -0.82812285 4.7006454 8.4904995 6.389687 8.144628 -2.85316 -5.674209 0.24653292 -5.868082 -1.66791 1.0575415 -1.7129108 13.79838 2.0240903 -5.7078066 -0.7439533 4.3291254 5.9318995 4.4258556 -2.6844294 -2.7852807 -0.0356836 7.4576464 4.156194 0.34676504 0.5475101 -5.3218613 -0.5299377 -5.753562 0.33587953 2.8955162 -0.011546209 2.4169238 -2.4335816 0.8104583 -1.6779834 3.819046 4.4332004 1.6098619 0.4551667 1.1815004 3.999353 4.0641875 -0.4619458 -1.3743304 0.5228585 -1.6215751 -1.1816765 4.228085 6.1041307 3.7850337 0.37340215 0.3641755 0.5528383 2.4984553 5.7994833 2.0348294 -0.7357702 -3.8506317 -3.350325 -1.2961969 1.8798018 -1.3302388 3.0298243 5.478962 -1.0026696 -2.4582682 -2.8236096 -0.2934519 4.9491377 -2.074055 -5.2714634 -4.313423 1.8934332 1.5900894 0.7480026 0.8111116 1.1493765 0.33815682 2.6499944 -2.7556207 -1.736299 4.7207985 -0.41062367 -5.6946974 -3.6472323 -0.8857047 -0.3804075 -2.3949208 -0.26379114 4.9463253 -0.705318 -2.3313665 -2.5662863 0.14823152 -1.5191183 1.8544238 0.8555176 -2.4794226 2.6508756 2.4428358 3.2739904 -1.105125 -5.982563 -2.580189 2.469983 -4.1785765 -2.3966622 1.1592362 0.3929211 2.6593437 -2.8716836 3.8044856 -0.5856826 1.4787902 -2.8775308 1.3105175 1.4000463 0.2869982 -1.8472745 7.145309 7.7396655 -0.6928828 -4.015579 1.0264777 2.3157563 1.2626255 -3.4062238 -2.542027 0.26740676 3.1281521 -5.8745337 -2.5514517 -1.7124599 5.137764 2.034912 2.270489 -5.1736703 8.655638 -0.8685937 0.061240345 -6.4968634 -1.6101558 -0.021700092 5.7316737 3.8682804	Beta-D-fructofuranose 6-phosphate is a D-fructofuranose 6-phosphate with a beta-configuration at the anomeric position. It has a role as a mouse metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 6-phosphate(2-).
71627159	12.434156 27.965439 8.304883 -14.364438 5.0158525 -28.41205 -11.793798 16.53756 -7.997559 22.039011 32.87689 -20.351646 3.8890572 8.841885 7.932287 -14.608863 10.307639 8.214352 -42.852226 13.3782425 -21.030622 -17.750223 -16.303934 -26.815418 -22.63314 15.417323 5.922302 29.949692 -13.778135 -20.737274 -0.5330261 -9.67079 -2.963857 19.173958 35.016655 16.803307 2.7717226 30.783453 -0.8198507 12.125483 -10.402255 -14.499614 -6.532263 -9.463236 -26.950813 4.5446744 7.4310136 1.8799946 -7.9540415 12.344861 32.792164 6.5617957 22.94396 17.474882 21.645668 -13.810758 0.5919373 -1.0012419 -8.262543 -16.650826 5.924656 -23.813374 6.495332 27.906815 2.9621994 0.3171555 9.269745 1.1233177 10.810313 -11.969628 5.3741837 2.843198 -22.556648 9.634391 -2.805392 7.1556206 -20.503258 17.568558 11.2861395 8.04916 -13.047536 -9.032096 2.4564712 21.032446 5.4811716 -2.4871275 10.854895 7.4076214 28.596565 -19.699593 -0.63611215 4.261153 17.408716 -1.9183584 -10.789942 -1.518488 13.465634 -0.101697974 8.480216 10.51651 15.102846 10.820757 -16.608923 -1.6825728 -14.006519 5.075932 1.1631954 -0.40053213 14.793233 30.75183 -23.813301 -1.3585639 -25.30255 -8.691456 14.00687 3.5953896 -13.073137 9.38003 22.420218 24.021976 37.614895 -2.2128797 -20.139177 0.9533606 24.106926 -47.16289 38.637615 32.354305 -7.471463 33.7938 25.303373 -11.884841 -21.273207 20.495365 33.48912 -4.057009 14.1083355 -0.3473546 38.63155 19.221481 -4.5066056 -5.8611546 8.7829895 21.39569 36.886818 -40.3151 -9.272212 38.951595 -31.511824 0.63429725 13.888274 -1.2575291 -33.534946 4.057202 -9.846 7.363589 16.387516 30.831844 39.554405 -13.716638 -25.22256 10.3169155 -21.910826 -16.901447 22.343029 -8.675407 26.973701 25.245163 -21.39152 6.7201166 7.0525603 20.437147 9.191262 -2.669741 1.6460414 -3.901202 37.29989 11.949459 -8.838007 -12.579884 1.6799095 3.9948092 -11.342801 -3.87725 20.86319 3.2167132 -7.4958534 -5.3069077 9.689931 9.299169 15.526887 25.89077 2.3137915 -4.728789 -4.138005 11.794973 9.293973 2.4550517 5.3455915 2.3982286 -9.528114 -8.3730135 13.727564 15.914422 8.082445 -4.328711 3.6602116 -9.627829 15.978486 8.563103 -3.6683056 6.111075 10.7137575 -9.436289 3.6005201 5.3867683 -2.4864113 -1.8636404 20.36075 -6.308989 -7.785205 4.357665 -16.670397 10.594034 -37.53481 -3.4676983 -14.477907 -4.20089 -5.7880898 5.917366 4.5425954 14.7102 -7.082045 -13.612363 5.2406054 2.4230332 31.683819 -8.107801 -11.664337 -11.140175 3.9894187 -3.0586224 1.5821435 -10.387587 11.659234 6.5397167 1.0382211 -5.7290664 -8.301016 16.38884 24.534784 9.224224 4.383247 2.230923 3.5502067 0.7129381 16.698854 -22.580095 -17.635935 -12.356495 5.0823245 -13.577374 -7.6256313 -9.18913 10.414104 -2.2504973 13.684428 -2.8581154 21.10644 -9.037522 -8.067202 3.2191882 13.285055 2.2706125 17.46626 22.36913 -1.8800753 -10.8317375 12.33025 -3.5278077 -6.2709084 0.61739105 -14.35209 2.929565 22.779509 3.2118587 1.6372643 -13.693942 16.0449 5.8108606 21.72989 3.358735 20.034164 -6.4579554 10.668365 -17.077808 1.24524 10.122171 6.4736924 9.51344	(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA.
5353694	4.073588 9.658889 -5.9008503 -4.3906703 2.23729 -2.5862055 -16.514824 1.9069211 -7.372047 0.48926973 15.87019 -13.767602 0.4423173 14.129135 4.8147974 -3.3060503 7.889681 2.992205 -17.512629 7.71208 -7.6065774 -4.556537 -0.32311136 -8.025677 -1.8397547 1.9323106 -1.1267699 12.484441 -2.1653743 -11.338015 -2.5778532 -6.6737003 5.334518 9.6956 3.3964138 8.1185 4.1638856 2.9290535 1.0298618 -2.107051 -3.8512926 -4.7131853 4.7576942 -8.901509 -1.2334731 2.3065612 9.92729 -10.001756 1.3627446 -1.0960279 7.818678 0.3998437 9.384092 5.89511 -2.2931547 2.922165 -8.020392 -6.4229827 -6.6986814 -4.4415855 1.8749083 -1.9512384 -0.8628441 9.016143 0.20392896 2.1204367 1.1366023 3.0390463 -3.4243226 2.4755056 5.097128 -1.1196883 -0.63749826 -4.8451457 -3.1524024 -2.788652 -0.90946233 12.023969 15.0383835 11.548094 5.569183 -2.4922495 0.3494917 6.8452215 -2.3000112 -0.413361 -2.049639 -0.21082464 17.304722 -5.4922953 0.36827686 -3.3430011 3.296577 -0.49504548 -0.27108932 9.214696 -3.018013 3.63772 -6.9549794 5.8170485 2.1261728 -5.8755136 -9.531926 2.5502257 -1.7122397 4.4256754 3.533846 -0.55570686 -0.5304741 7.4037967 -2.6476429 -3.3199306 -7.8476124 -8.544141 5.38133 -1.8084815 -0.4939509 6.4455256 0.84716517 11.194625 8.625103 -8.988314 -4.341288 1.9569972 6.7390075 -10.904395 10.492033 7.0837793 2.9950244 7.089852 7.0556445 -6.63858 -14.11042 8.602924 13.586675 5.4623404 2.884912 -1.6339811 7.9999084 9.401484 -2.291821 3.5690267 2.2143846 -1.5226463 10.7961855 -13.594383 -9.216074 10.144748 -6.377627 -1.0953895 6.6164465 -4.348039 -12.398576 1.0940428 0.40536362 -3.093313 5.5128446 3.2769005 1.2358986 -6.138099 -1.6600591 0.07203738 -11.511055 -4.5143723 7.265321 -7.025177 16.055473 8.770029 -6.4091835 0.20536982 0.07303904 4.2953568 9.8592 -0.08071591 3.312357 -1.6248516 5.929931 -1.3944542 -5.888515 2.0853033 6.1771917 4.200629 -6.831798 -7.627237 6.9770103 0.6717272 -11.086403 9.121975 -3.9056237 0.6360943 12.11055 4.3279076 -1.3229842 -0.9922061 -1.8708286 -3.263819 1.9844997 -6.2598886 0.77054286 0.39809707 10.752145 -9.825889 1.3290465 -0.76588947 -0.46935064 2.2911818 -1.9613076 -8.474025 6.3070188 -1.7765336 -6.8498373 11.163655 9.55534 2.465985 7.9583073 -1.245801 -1.1703918 -1.9489985 -7.0751057 -0.6930262 7.7448716 -10.96599 -9.896524 -5.404477 -8.066115 0.8733069 3.5593998 -14.4320345 6.7200522 -4.6503215 9.716598 11.158801 7.146781 -1.9910563 -1.1794754 -0.914762 1.1055691 2.42711 -3.2317972 0.9330783 -1.1195855 -15.037966 -4.692036 5.3829017 -4.1975393 2.3199475 11.7345915 3.7167747 -8.731184 2.3680534 5.16817 10.010314 10.430328 -4.256815 -5.8850937 -7.131815 6.0595083 1.6860096 -2.7392879 -14.760953 5.1229405 -2.6781857 -9.628167 5.027369 -7.632417 0.6969328 -0.041267395 -0.68848217 4.7428675 5.294428 3.5607078 -10.028093 1.3884847 12.7282095 11.7640915 -4.3712573 2.2039895 9.812553 -1.6649119 -3.2335327 -11.939202 -2.7499356 -5.648159 8.411383 6.3908796 3.9096844 4.1897683 -2.7505763 3.100814 1.9465988 3.339411 7.8214455 7.431556 -9.568628 10.846672 -2.2114224 1.8044167 7.995283 1.4249701 2.12173	1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine is the cationic form of a C3 cyanine dye having 1,3-diethyl-5,6-dichloroindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion.
25242997	-3.1214664 1.8910692 -2.735199 -2.4094448 -1.67041 -7.376816 -5.9516525 0.5996138 -0.10328422 2.663584 9.227475 -9.27168 1.5150869 14.879096 8.178945 0.09487265 5.762969 -0.8906419 -13.476202 4.4293156 -1.453613 -5.514018 -2.5398483 -7.4540215 -2.4869974 -0.87115794 -0.16336584 13.581085 -1.0167164 -1.6169753 4.016228 -2.4386048 5.97393 5.1842284 3.6250863 3.0993872 0.9724023 3.212458 0.29970577 -5.132033 -1.5798078 3.0572999 -0.24717657 -7.9719095 3.5877137 -7.643171 7.425783 -6.6020823 3.0036838 7.6185 6.8827724 -4.810821 6.434285 5.8636703 2.4443462 3.3613038 -7.4739532 -2.5009844 -4.6169205 -2.7328076 -1.6654733 -2.9124117 -4.946072 7.652826 -0.9669078 -3.7864397 3.6037865 1.4417002 2.2639654 2.9812686 2.7475238 -0.23294628 -2.785212 2.1793122 -0.66089046 -3.7786934 -10.880396 11.875179 9.064933 4.4426193 -0.994944 -3.5015514 -0.6075569 0.54826885 2.0936742 -3.2033489 -1.2796394 -6.2166395 12.002854 -2.8925781 -2.3138058 -4.167932 2.2340963 -0.30213362 0.42866582 1.5493367 3.494758 1.3577302 -1.7156285 -2.2827551 2.3145607 -9.28815 -9.696537 -3.1641002 4.61156 5.1286654 -0.56656104 -7.0989075 3.4333615 1.7378408 -3.5591443 -1.4974214 -5.445655 -2.560727 7.6332235 -6.6218905 -0.14969374 0.41291448 4.9237494 7.6334443 5.5898952 1.7531238 -0.5826988 -0.24106921 9.047627 -12.87303 8.463301 6.2059703 -6.1607957 4.3453064 2.3910112 1.5258139 -11.550016 3.0635037 12.615729 6.642119 -0.6647596 -0.45419294 7.600692 9.714064 -5.912966 -1.4917129 -2.0085325 5.120755 8.835153 -11.999373 -1.4452542 -0.6981157 -9.695942 2.4497268 4.0631647 -2.2734978 -16.0214 4.5317287 -0.4410177 2.3743956 8.357919 2.2250586 4.5492268 -9.244469 -9.160476 1.2909188 -1.7316622 -5.227914 7.2049217 -2.1221354 10.242519 8.838805 -5.3483424 -4.6609097 1.3955959 4.7806892 5.9578247 -1.011269 -0.7938905 -3.481048 5.164869 5.923378 -5.1942105 2.2309291 2.6164544 0.09459792 -10.107515 -4.7550387 5.658568 -2.7490373 -5.7287803 1.3485256 0.78482026 1.7797354 2.793592 -0.2348288 2.1134076 0.64736426 -3.9156034 -0.038624525 4.780426 -4.2777243 1.2504036 1.559435 4.0189934 -5.50064 3.360308 4.8858523 0.24049444 -1.3399012 -1.9511371 -3.1434414 3.7408485 2.101648 -3.872632 4.494628 0.7477258 -5.5539107 4.2458425 3.3704243 1.6602073 2.853784 0.12907001 -2.797176 5.1328974 -7.598621 -7.435651 0.648618 -7.562849 -2.345103 5.022607 -1.6900615 1.6212491 -3.302103 5.584266 7.942204 2.3094099 -3.3372395 -0.7449968 1.1731371 -2.513022 -0.04034616 -3.0392072 -4.223685 -0.40998143 -5.6082673 -4.6509423 -0.93034804 0.6592565 -0.56392825 4.3380485 -0.28139377 -3.847237 0.44501173 0.6799434 7.4350247 4.256405 2.3366687 -3.1218393 -1.3919852 3.453559 -8.533325 -0.62259114 -4.435075 -2.989154 -7.4568315 -5.475275 2.8692498 -9.143302 1.3800948 -1.3907022 2.9551864 1.7256032 5.1968665 1.6435907 -6.2578096 1.771462 10.411286 9.896281 -3.2107353 4.7921605 6.9029055 2.9613965 -0.4552831 -14.458487 -3.657279 -8.683727 7.653451 7.569533 -6.486396 1.6741269 -1.1916823 9.844777 2.0808673 1.8523693 1.9568739 10.421477 -1.3493705 2.3647923 -6.417758 1.1985075 -3.1626694 1.8578814 6.5278907	Lespeflorin G8 is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 8, methoxy groups at positions 3 and 9 and a prenyl group at position 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is an aromatic ether, a member of phenols and a member of pterocarpans.
9548777	-6.018588 5.2110095 -1.812082 -1.1320238 4.7093825 -6.451435 -7.12926 3.8551753 -3.8762236 -1.3208566 0.5885731 -5.990337 6.0130577 11.1103525 4.3444724 -1.0805626 -0.583916 5.133944 -10.47013 5.1969724 -6.752387 0.38710445 -2.3261802 -7.355969 -1.1237057 0.77816284 -3.8367538 6.0382376 -4.7396235 -3.350884 -1.9817606 -2.009141 5.34192 0.9401093 0.57969135 5.169219 3.9464598 2.8018463 1.2323203 1.2321944 0.4436936 -2.4294255 -0.39408013 -3.6510887 -5.26053 -3.7045934 7.926675 -1.1182983 -1.1995157 2.7732723 5.3812447 -0.45854288 4.6514015 3.565734 -1.51639 -6.9313674 -1.7075452 -7.444063 -7.377934 0.29963 -5.326786 -0.8829602 1.4015381 3.479815 -1.7123438 3.9607825 -5.489477 1.2446518 -0.73339784 0.43157908 -0.6505569 5.161508 -2.0195522 -2.011137 -2.5768025 1.7616497 -5.3561673 3.18683 5.2512116 9.296738 4.849928 -1.40316 5.229257 2.5284355 -4.723856 0.5441935 8.956172 -1.3045238 4.8352685 -2.054933 -4.11332 -4.472287 0.7863216 -1.5812995 0.23495361 2.4518714 -2.1651564 0.12420711 -7.746051 -0.7002749 -4.680669 -0.9948914 -6.5394716 -4.455263 5.781483 -1.9422064 6.9048886 -4.9541454 1.4406203 3.8864975 -0.9773693 -7.742671 -5.7448006 -2.9277022 7.8807034 -4.0375547 8.65267 0.15042739 3.512992 7.0056067 2.7697434 -0.7117185 -10.434534 -1.2999265 8.9669695 -7.239775 6.7134085 5.1741204 4.665295 3.9272382 9.58336 -1.7840407 -7.529806 2.6721375 9.37874 3.9621394 -1.6896999 -8.598675 5.370059 9.012123 -1.7313457 -0.7738793 5.2504244 8.362889 10.86692 -5.724434 2.043209 2.3920178 -10.479864 3.8935752 8.855971 -0.059277743 -18.556082 -1.8323873 -2.7770376 -2.3177724 7.6854377 0.17054152 3.2461233 -9.371665 0.49118254 4.14113 -5.9683423 -5.492102 7.173717 -7.098428 7.813037 3.2025595 -0.8587345 -2.5554008 -4.611169 -2.4125767 6.3093314 -4.430038 5.5662956 -4.9814367 3.9007695 -0.39765298 -4.3384337 -2.004304 9.560277 -3.231586 -2.7637699 -4.206246 10.283562 -5.1483192 -8.237943 4.0335207 -0.49928582 -0.93762296 15.475803 1.9642035 -2.1625307 -4.489035 -7.649252 0.0692631 2.788457 -2.3084512 -2.1987264 -5.2282414 2.0318189 -13.749181 5.8748646 0.8295899 0.15783916 4.4219556 2.0101476 -1.1149844 8.572421 6.178537 0.088799775 10.612206 3.9032168 1.6924369 8.584663 3.069273 -2.7465587 6.6007366 -1.4827611 -3.5503914 3.2361243 -12.599366 -6.8960943 -4.778699 -10.362555 -1.3174582 5.7442045 -6.7396536 3.1931806 -5.87717 -1.814215 8.588778 1.8493907 -3.5285149 0.16847518 -0.8552667 1.4115341 1.8723401 3.5883384 2.6803486 3.8433204 -6.889191 -5.1239514 -1.113317 1.3072681 -5.1107373 4.0305934 0.45814544 -2.7939072 5.6198487 5.040038 6.5029674 2.5897818 1.5419772 -6.744952 2.1927466 6.0544386 -11.416918 0.32939044 -5.7981668 -1.7248915 -3.1838603 -7.321838 2.627289 -8.106202 0.09886634 -0.8347032 1.2248082 2.712894 3.9477715 1.3376864 0.6524745 0.8919414 9.540976 10.794695 -6.640179 6.154955 5.90797 -1.5655127 -3.7562795 -4.66253 -9.990996 -8.36598 7.451289 5.5557675 -5.7368956 3.3039477 -1.0442123 6.506666 -5.3209662 3.2430286 3.299651 5.969361 -4.1971855 1.8022456 -0.72911364 -0.0069863796 0.47535503 2.9264383 2.8845146	Bilane is a linear tetrapyrrole fundamental parent that consists of four pyrrole units connected via methylene linkages between positions 2 and 5. It is a tetrapyrrole fundamental parent and a member of bilanes.
46878435	4.287331 11.579857 3.6350076 -3.525323 -2.368413 -12.240512 -3.5168607 5.7481856 0.36070177 3.7733824 9.460055 -7.2394614 -2.8456151 2.7651854 -0.4651811 -2.934682 -1.0932348 -0.41442406 -12.503937 5.18408 -10.503464 -9.408465 -6.250317 -5.263639 -7.9734015 4.085822 1.1852493 5.4291496 -4.9679956 -8.037156 -2.0827591 -4.1439238 -1.3690065 4.843249 7.6289206 6.133259 -0.20746717 6.7802467 -4.8901796 3.6558354 -7.4760413 -0.174305 -2.4883013 -4.578465 -5.1448956 4.5176244 3.7765138 0.31097165 -4.450195 1.021907 10.797681 -0.31672806 4.677726 3.4850183 7.880324 -1.6533442 1.7933353 0.49932235 -5.9987793 -3.7860212 1.910828 -6.910051 4.7512083 6.280932 0.8003021 1.1408013 4.863333 -0.31002247 1.278447 -0.017895233 1.9395312 6.7006974 -6.8227797 1.1842322 -3.312333 0.075479805 -7.8700223 1.6103318 1.7706432 3.8952808 -3.0471098 -6.974308 -1.2693496 -0.6670219 0.0983661 -4.5899253 8.076932 6.549627 8.490491 0.6774764 -2.0197988 -2.8113081 1.6673737 -0.25017703 -2.1054227 6.473471 7.0878353 -0.6009744 0.6801038 1.5545977 7.387512 3.0385375 -5.6976156 -5.482161 -3.766762 -6.0678806 -3.4767234 1.2740357 3.0755124 4.483438 -5.186193 -6.2527747 -4.090442 0.92297316 7.8132744 1.2584817 -3.4955454 -1.4531304 4.8394623 3.1221375 7.5412602 1.0688168 -13.774569 0.6034538 2.889175 -6.468022 8.7881365 10.83008 -0.7714724 4.7248774 5.2573047 3.0151668 -6.869019 5.0331225 9.008814 -0.90898603 4.499383 -0.9841048 11.348403 1.0298841 -1.0079538 -1.3835076 -2.192718 5.52145 9.915539 -10.434647 1.1668482 8.494942 -2.2522476 1.5810171 3.9787645 2.247305 -10.051884 -2.5395436 2.9084163 3.988792 6.9609313 8.284027 7.2694736 -1.499625 -5.77264 3.1553197 -5.3965983 -4.6690187 2.8875208 -3.2531571 9.21503 -0.21505545 -6.90356 2.9798496 2.9575968 8.744707 3.9624557 -3.9363863 -4.084568 -1.4061058 11.818417 7.901544 3.2237444 -7.6319366 -2.73098 1.0954726 -6.851916 -0.2177354 1.3724159 -0.66872483 1.8772559 -0.34793133 4.7513976 3.0511355 2.678001 9.576738 2.3501453 -1.6138027 -2.2844589 1.4721668 4.274118 0.9817014 -5.5208774 -2.6957016 -7.107278 -0.14808682 6.092228 5.5037336 5.9394026 2.209907 -0.9130029 2.8075998 6.3263273 5.038763 3.4117396 -2.985691 -1.5459647 1.328899 -2.9570339 1.7283651 -2.0062478 2.7251132 9.673016 -0.31810868 -3.8946319 -0.92358565 -1.462698 3.9910161 -6.9410386 -4.318891 -1.5743933 1.4002239 -4.851565 2.593985 -0.17324287 6.0448813 -2.0968459 0.34146944 3.5588987 -5.1220336 5.767367 -3.7628212 -2.7899063 -3.283031 1.9667886 0.5263009 1.5981761 -4.1407843 10.246597 0.8093294 -2.9748456 0.85555464 1.7029291 1.9223542 4.7080817 1.1795733 1.1246514 2.493065 -0.23450422 0.13969038 0.8726138 -5.141426 -0.9856599 2.016309 3.9818842 -2.4941978 1.4146508 -2.627963 3.7001657 -0.39151686 1.0203972 -0.9540542 4.711265 -6.1333113 2.3149211 2.0846539 0.9319736 -4.0398808 11.113549 8.586334 0.13083148 -10.130703 0.8273992 3.0065408 3.6085796 -3.4425147 -4.2762594 0.7577422 8.502113 -3.8953416 -0.49967498 -1.0387563 4.092163 1.5377487 7.038528 0.54002833 6.4008927 -8.172244 0.5820168 -5.1061096 -6.2443986 4.5325894 5.4842396 5.49214	Sedoheptulose 1,7-bisphosphate(4-) is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of sedoheptulose 1,7-bisphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sedoheptulose 1,7-bisphosphate.
90659896	9.13992 21.767395 8.359598 -12.520388 7.1558356 -25.60878 -5.747121 19.192997 1.9397967 16.423737 19.789133 -17.507853 -1.1235709 5.83116 5.00972 -13.643133 4.8972635 3.7747302 -35.501446 11.018512 -23.41008 -19.465544 -18.796656 -24.474894 -18.407705 13.371321 4.824932 23.005852 -11.775933 -18.05484 -0.69548875 -5.736686 1.7689818 18.41807 24.418978 11.708204 0.48249978 27.790234 -2.2256553 9.393238 -14.371781 -7.677632 -3.9092937 -8.823281 -23.289326 2.458918 6.638455 2.1179368 -5.088754 11.186114 26.12635 1.3740022 18.024776 13.508283 20.726095 -11.078242 3.1857355 -2.4879794 -8.180471 -14.191326 4.714052 -18.049133 8.530931 20.25709 1.4815704 -0.85029066 7.1148806 0.50094986 7.5088973 -1.6109843 1.127362 5.9270935 -21.214355 10.754692 -3.570796 2.657352 -18.514013 11.7931185 7.40905 5.956314 -12.552987 -11.8628025 -0.9146575 11.380054 3.7382646 -1.8799732 14.214365 10.39994 23.208475 -12.804836 -2.6171308 3.5970702 11.443559 1.1941462 -7.8415627 -1.2603002 15.294769 -1.4226556 8.594131 8.816187 12.905252 11.839421 -14.155574 -1.8190914 -8.914372 0.7800063 2.2619874 -0.67407703 12.0707855 26.593266 -21.480864 -0.39145207 -17.43032 -4.029529 15.952915 -0.40107465 -4.888334 2.3816705 17.412415 19.972027 27.750927 -0.36635476 -27.787537 -0.22852923 14.565357 -33.737713 32.220005 22.985487 -2.435832 25.002321 20.130062 -6.202883 -18.819803 19.749102 28.591528 -0.3104186 11.420528 0.94875556 34.795315 14.930048 -5.5679803 -4.760062 5.5242004 19.734653 33.225113 -32.175373 -8.1691065 33.473804 -28.165844 3.2367027 16.770456 0.7907528 -26.70472 3.2078822 -8.887664 7.7893887 20.82193 26.792253 32.352734 -10.668201 -20.396368 4.9098196 -23.384567 -15.5365095 14.8862505 -10.565611 28.951998 18.28592 -20.745853 4.5152836 9.56119 16.88069 9.940288 -6.769473 -0.10976709 -7.351706 31.631838 12.418316 -7.2216115 -13.721504 2.0440147 0.3854972 -9.891272 -2.5915134 15.842096 3.535366 -3.8064966 -2.9765348 7.075996 5.5200577 15.600276 21.55782 -0.14214239 -2.942176 -7.9319725 6.864372 3.566608 1.2115291 1.0281636 -0.18291318 -13.52835 -11.031156 13.843095 19.447916 4.513653 -2.166635 3.0157611 -3.372917 13.51676 12.62762 -0.7243169 3.2716453 3.5316176 -4.0564413 -0.3176814 8.06434 -8.42281 5.8063965 19.28215 -3.3507428 -4.812798 -3.3073971 -12.59406 10.445669 -28.501024 -8.948584 -7.541045 -0.1715739 -2.8881192 3.0053926 -1.410376 13.820663 -8.83294 -9.067118 1.912278 1.6712562 26.01233 -4.9474154 -4.808799 -4.4247007 6.344697 -3.0714207 0.28475136 -9.289478 14.712399 2.5493476 4.3942995 -7.5302415 -6.0587807 6.025069 18.585175 6.426116 5.4720583 1.7637675 -0.7181592 5.1666775 9.851164 -24.666405 -10.487627 -7.8084006 -0.015318394 -12.538323 -3.2852361 -5.859015 10.568868 -4.037734 7.324088 -0.537574 15.286426 -8.628588 -4.742071 4.3322554 14.913715 1.1273738 22.159266 14.338124 -2.833585 -15.8906555 5.6025615 -0.22477594 -1.6581774 -6.770028 -11.57071 -2.1715338 19.666916 -5.573911 0.12488321 -8.593601 12.890945 0.78012156 21.18536 2.424476 17.720789 -5.7159185 7.291415 -19.895996 1.2510629 9.199595 8.887525 10.869336	(11Z)-18-hydroxyoctadecenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-18-hydroxyoctadecenoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of an (11Z)-18-hydroxyoctadecenoyl-CoA.
91972184	12.658127 52.05285 22.818155 -36.50342 1.3612642 -81.26649 -7.707136 29.456999 9.552132 24.961424 29.670654 -46.41029 -24.194277 2.0331273 0.671456 -24.16959 8.708242 3.143415 -102.18766 37.141155 -51.313103 -65.874855 -34.66821 -64.46405 -37.985493 36.419407 13.503312 54.53508 -22.954914 -41.575504 10.562571 -37.04874 -5.1979003 48.96365 75.73792 23.353443 -29.309052 87.21896 -10.886773 30.640545 -49.96041 -15.996396 -3.0683203 -13.94613 -53.382126 -2.539969 -10.937153 30.472761 -16.321064 77.03685 60.73331 4.0757284 49.94408 27.815514 58.510094 -23.77647 3.9104383 23.066576 -18.236671 -19.795357 12.649916 -66.546745 12.654577 76.21858 8.766033 2.0008323 20.857962 3.0390987 20.178183 -25.664356 -3.1214929 10.72925 -55.23884 34.49353 -10.73082 -9.759249 -53.767296 55.06767 5.768111 20.667727 -58.656403 -35.00837 -11.519345 30.055264 26.9264 -17.073263 44.988605 28.586498 76.231 -26.568108 7.7216077 20.64967 14.325551 5.0879087 -8.935078 -2.6762857 38.228573 -0.84931463 19.298206 14.191038 54.359585 15.953699 -59.545963 -14.114908 -14.979855 24.425207 -1.4665494 4.6185746 16.604221 57.29618 -44.981033 26.857168 -22.764362 -5.01272 55.852074 -20.752829 -22.115261 24.73011 58.595535 49.57625 69.8458 21.517311 -74.146194 -15.327893 35.457787 -106.79841 75.60967 75.94542 -25.368004 46.788387 48.67788 -10.672345 -60.630264 65.9699 91.34784 -1.1798136 33.953003 2.6349077 101.22902 33.791756 -43.45191 -1.096977 4.3562565 37.155693 104.68901 -87.311844 -30.240316 89.98053 -56.819054 12.513158 33.4178 19.379509 -60.579964 12.62863 -14.242844 35.236927 81.872154 76.62987 106.51745 -15.465037 -87.39216 9.430425 -52.27045 -32.16722 40.13882 -13.811853 104.53882 48.61242 -59.183537 29.800755 39.97649 68.02536 19.63304 -6.10982 -21.77697 -0.24314345 98.59152 63.274586 -47.68542 -59.43384 -20.874504 8.318065 -51.654007 10.459761 32.226788 8.883262 -3.1924512 -10.760324 40.874638 36.816154 32.484592 75.89308 -0.59197444 16.275835 -5.2174535 22.44488 22.754318 29.067045 18.771788 9.420565 -34.041798 -8.82875 36.68801 58.86718 30.894537 -26.814865 5.100984 1.5650022 8.896383 37.706745 -4.475952 -14.902271 -4.7088623 -39.465645 -14.191601 16.17325 -35.618343 -8.900262 55.525944 -23.487522 -19.195385 18.904537 -24.868837 52.758804 -91.349075 -23.366024 -43.502853 17.73931 -20.86864 41.41681 4.1721444 24.350254 -14.617165 -21.487965 10.30105 1.6434045 81.045975 -2.3673654 -56.355137 -19.79108 -2.8813944 -12.75432 10.79277 -20.263897 50.932182 11.4988985 7.543775 -24.659132 -24.31802 18.46552 41.08543 7.5423026 -21.168797 21.7892 19.576551 13.357274 26.929224 -70.296005 -36.459206 -2.6310256 -10.344744 -38.817352 12.919401 -21.76088 36.777637 -13.06229 16.375376 -11.829844 59.180485 -25.009718 -11.36938 -6.4246144 9.598175 7.269466 57.308952 78.61416 -18.941568 -46.88762 41.01913 2.1295252 -14.889498 -14.692632 -12.467945 -3.8029346 61.480755 -11.041922 -10.218587 -19.875309 50.20817 18.035076 54.51643 -11.41816 79.065926 -15.964484 20.806742 -82.319084 4.589825 -12.822371 42.33558 40.149128	Glucosyl-heptosyl-4-phosphonatoheptosyl-(KDO)2-lipid A(8-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A It is a conjugate base of a glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A.
5311065	-1.485199 17.623323 -17.260132 -6.077203 1.795888 -20.898207 -13.95517 6.1818905 -14.835114 11.895896 3.4640963 -26.241407 0.2665946 -0.9158552 -7.777252 -8.908888 5.7807064 5.5015645 -20.765987 8.480599 -15.398918 -8.732871 -11.780626 -20.349195 -7.6694436 11.518454 4.304978 17.066149 -11.988518 -16.372612 -3.991313 -4.9402537 5.4492745 18.81639 9.947616 3.5548244 -10.387884 1.5072552 -1.2375152 11.983911 -7.3785334 2.1436753 -0.82278097 -0.9128313 -23.465767 -8.110976 4.111217 4.656073 -3.315399 10.480138 7.575809 1.6918294 3.9825728 10.417876 0.1539461 0.267433 2.4501755 -4.918929 -9.1445265 -5.7607827 0.9704536 -1.270943 5.901413 11.098447 -11.179283 4.0996027 11.405497 15.800526 -1.6625241 0.21750127 3.4435196 17.5951 -20.069126 -9.154004 0.6156174 -13.996226 -17.056244 14.6048155 16.122822 23.571318 -4.2643366 -22.104235 -6.546001 24.197605 7.2977433 -4.259666 8.699876 2.9109244 25.935831 -11.740652 -3.4238935 -5.8256087 -6.2916207 10.827212 -12.816894 10.197007 -1.6057585 -7.0705457 -12.3743725 0.9770567 1.8629069 -10.743682 -24.494566 -8.49797 21.781212 -2.6832898 0.49732703 -11.868049 -3.4093637 26.671032 -14.126532 -10.527062 -18.548443 0.3447438 21.205978 -12.389921 15.118663 3.00273 7.4038453 21.111338 8.017232 -6.0194325 -21.604416 -6.1420135 21.413439 -27.330414 33.383484 19.978146 5.9852757 19.528364 27.182219 -9.138118 -20.16463 20.26686 26.715048 -0.42755443 5.599235 -1.5209564 23.124441 14.232814 -5.1166396 -11.604499 6.6410003 21.170816 28.482544 -13.268909 -10.020516 22.26533 -22.845081 0.7499314 12.212521 -1.863613 -23.66517 -1.4116534 -3.5713265 -6.4048142 27.210335 8.807202 18.132696 -21.779432 -20.43041 1.5364987 -26.966818 -12.077421 7.789749 -17.602364 34.814144 15.99439 -13.13845 -13.173724 -13.98877 9.229213 18.008957 -3.3558123 4.5030637 -15.903186 14.964544 24.852112 -21.617886 -9.189284 13.398698 -1.7430891 -16.66174 -7.137471 19.515133 -4.7165656 -6.1515107 7.8598514 12.095068 6.7950683 32.57939 14.136221 10.02589 -9.361894 -20.215366 8.421029 11.938689 9.561552 2.866211 -2.1904268 -6.030384 -24.839891 9.842086 18.209341 1.8578088 0.7345582 9.538489 0.67560905 5.8225965 13.084173 9.193019 10.091786 9.892269 -5.2041383 21.044264 10.204435 -9.547521 -6.6420326 -3.508265 -1.6869003 16.138107 -18.905098 -15.365469 -3.0500135 -28.898775 -4.8588777 2.2009597 -10.763187 -18.038227 0.7137337 -3.3096654 6.8294287 -7.7289143 -5.5957522 1.6307249 10.670375 12.570708 -1.0113263 7.0165234 -2.7777042 9.3836155 -10.840617 -12.603861 3.8549938 -6.182857 -16.625774 8.093175 2.0908065 -3.6853356 10.28862 28.947626 11.339753 -9.018755 10.56422 -10.832327 16.46261 21.565096 -19.922594 0.729221 -16.792376 -4.4507174 -19.612736 -19.178099 3.3837187 -10.138115 -3.5157692 0.9075384 11.253998 17.863646 3.8616166 -10.331363 -0.58545125 3.436043 18.568533 17.10319 -12.700586 1.4035614 3.380002 -9.686032 -13.066916 -25.050447 -15.58613 -10.570222 4.3200693 17.753761 -14.264451 1.0297136 2.2678516 17.975603 -6.759255 12.437498 -13.951793 21.920208 -1.1194117 0.7660126 -19.954247 14.864946 -2.3945844 5.512025 14.394526	Desmopressin is a synthetic analogue of vasopressin in which 3-mercaptopropionic acid replaces the cysteine residue at position 1 and D-arginine replaces the residue at position 8. An antidiuretic, it increases urine concentration and decreases urine production, and is used (usually as the trihydrate of the acetic acid salt) to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function. It has a role as a vasopressin receptor agonist, a renal agent and a diagnostic agent.
45266501	-1.5203271 6.2965302 -3.3846016 -5.818137 -2.964511 -11.143476 -9.783736 7.25723 -4.3994637 5.596801 13.439873 -10.706303 2.9038239 12.373144 7.708183 -4.249024 5.8934565 0.61005557 -17.43106 6.4063354 -9.119422 -6.0266705 0.9731221 -11.8656845 -1.6602706 -3.0090818 -0.27554256 15.82329 -8.550581 -7.8470426 0.0076996684 -4.24522 4.5925803 10.346295 0.36348382 10.380357 4.2169147 5.189018 -2.7337525 1.4181243 -4.0022783 4.9088798 2.535179 -8.934878 -1.7921633 -4.928433 15.03754 -6.587903 -1.9572984 9.684272 12.118573 -0.113800354 8.061753 4.9936194 1.4831729 1.5998718 -5.2142153 -6.8481603 -5.518249 -0.4496932 0.29847676 -3.0228355 -0.6540868 4.1517706 -3.3469172 1.8110957 2.2406864 -0.63548213 0.4584748 4.852927 2.1557815 4.2865033 -4.588503 4.0770097 -4.581052 -2.4220297 -12.081145 8.267719 14.059449 13.488377 2.0154085 -4.7153378 2.2884629 0.82638025 -1.5911528 -5.983845 0.36931977 -0.64559567 14.27259 -1.5060322 -4.8381524 -9.015046 -0.71740377 5.0916786 3.0361943 5.4366293 7.479877 0.66409004 -7.380558 1.3777654 -4.02162 -6.748032 -8.105634 -3.2499568 3.474018 0.82330036 -4.537979 -8.856391 4.873957 4.857813 -8.3742075 -7.899154 -7.8631268 -4.4010053 8.244551 -2.3682888 7.3410616 3.3581429 -1.5279105 9.657815 2.6356153 -2.0826068 -5.6124654 -5.5883274 9.034292 -11.48054 11.14195 7.714377 -0.016048893 6.2156725 9.365268 0.21889958 -12.7879505 4.1282115 5.6265697 4.3160033 -3.108854 -4.363916 5.453822 8.734486 -9.467765 -2.9295692 -3.1958106 3.1090643 16.998764 -14.746052 -3.4573603 4.8935747 -10.297273 4.0031586 10.330065 -8.76 -17.568686 3.1661606 0.014502216 1.0725024 4.8864217 0.49117833 3.429961 -9.306776 -2.5771928 -0.15630832 -6.866055 -5.3748703 7.0280747 -3.1519084 13.777129 10.382148 -8.407159 -5.2869906 4.16455 3.8287125 7.607778 0.58095855 2.8232474 -4.8703794 10.6793585 8.054601 -8.87854 -3.0801208 11.467383 0.782253 -8.981648 -0.80514914 3.2456892 1.0555556 -10.779537 6.1255255 -0.40247235 3.219171 9.291355 1.0097066 0.64753455 -1.9111571 -5.248047 -3.9969459 5.4419785 -1.3509352 -0.702177 -0.71702623 -2.9007103 -14.439058 5.6686697 7.0348496 -0.7224901 3.4885275 -0.50269043 -0.5688144 11.105842 7.805511 -2.1410556 9.276678 1.2551303 2.1929011 5.5851164 3.9902296 -4.485403 6.2305875 1.4498149 -3.284165 4.664444 -10.438373 -13.541139 -2.0741677 -12.654225 -2.279687 10.421339 -0.7614043 3.534734 -2.1482534 6.1643615 18.804863 1.0213833 -4.576811 -1.1269945 1.1831486 -0.88752437 1.6963991 -0.18055712 -1.4996471 1.9794967 -2.9891868 -1.4483463 -0.7081169 -1.7013326 -2.9535348 7.329507 1.7033911 -9.18712 4.365229 1.8201152 13.28109 9.538366 -1.0201125 -11.068911 -1.541364 3.132192 -5.647518 3.0013494 -7.2480903 0.7743891 -1.9513341 -6.036199 1.5877788 -9.496301 -0.6981198 -2.3376071 2.3304417 3.342941 6.7902718 4.8094544 -6.8516746 0.58758485 13.90699 17.50367 -11.322826 3.430846 7.0287604 1.9387405 -0.3110294 -15.62599 -11.741844 -11.445631 11.27098 10.359335 -6.819806 6.636836 -1.4066718 10.964324 1.3278615 8.721247 2.7407732 13.999419 -9.452166 0.24231014 -10.620815 0.34972888 4.3943033 4.4638567 7.140143	Bitolterol mesylate is the methanesulfonate salt of bitolterol. A beta2-adrenergic receptor agonist, it is used for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has a role as a bronchodilator agent, an anti-asthmatic drug and a beta-adrenergic agonist. It is a methanesulfonate salt, a carboxylic ester, a diester and a secondary alcohol. It contains a bitolterol.
8456	-0.87998784 -0.7583865 -0.11696142 -1.4867703 -1.6632944 -2.0969868 -2.0892985 1.0471756 -0.9404111 1.8116541 4.987892 -2.978081 1.8535029 7.260487 3.494369 -0.49232385 5.3626695 0.19860888 -6.857036 1.9881016 -2.3043094 -2.3046405 2.1675236 -4.646179 -1.4856597 -2.2954118 0.51920253 6.314067 -2.686974 -1.066053 1.0722213 0.50641525 3.0245938 4.8436666 0.5126567 3.638197 2.4944355 0.6249563 -0.58192664 -0.29840842 -0.46663377 1.6274887 0.13733652 -4.817178 0.65129995 -1.9427347 6.160805 -3.0676455 1.0862283 3.7448487 3.8694134 -0.37260628 3.2122443 1.1476449 -0.10675286 3.5392597 -1.9135007 -2.56208 -1.7683281 -1.4189051 0.542937 -2.2389295 -0.1905944 3.240497 -0.026602603 -2.463753 1.5512134 0.40920702 -0.04548505 2.1569932 0.30398664 1.1788201 -2.0107646 2.8923686 -0.33576804 -0.7937093 -4.2135773 3.289075 4.475249 2.8532364 0.49081504 -0.6312424 0.53046453 0.559417 0.7498803 -1.5741434 0.20916152 -1.5463107 5.503125 -1.5307932 -1.539972 -3.511071 1.6902804 1.620052 2.3851004 2.337736 2.2324266 2.4687483 -0.86870265 1.018261 -0.3901805 -2.1823304 -0.94682384 -0.3750567 0.93849045 1.4527867 -1.9977757 -1.6085463 2.222256 2.5320575 -3.715647 -3.2499368 -3.977159 -2.699659 1.0168383 -1.0219462 1.1065699 -0.027509816 0.41407725 2.8183026 1.0757203 -0.306333 -0.58426416 -1.3404541 2.4735065 -4.8422813 3.1463485 2.8116736 -1.5006404 3.5856268 1.67379 -0.7717351 -4.8397117 -0.3992463 3.0952783 2.5103896 -1.6579391 0.6823001 2.4233341 3.4500673 -4.563328 -1.5432318 -0.2949532 1.9125075 6.373616 -6.4456563 -2.0220017 1.069057 -3.962205 1.8657172 3.5040357 -3.437736 -7.8164563 3.61 -1.617898 1.3646835 0.7827424 0.76588506 1.5904272 -3.9374096 -0.5901083 0.5521005 -2.28202 -1.8926747 2.5468543 -0.31535375 5.6617584 4.9649215 -2.2328694 -2.8097675 2.2914042 2.6833205 2.0125833 -0.6932419 2.27053 -2.6517632 3.6940074 2.4379146 -3.4569051 1.7580457 4.446508 -1.788121 -3.0150802 -0.6589333 1.9318368 -1.8151163 -3.6579306 1.7517391 -0.8671359 0.6485086 1.9822531 -1.0851529 0.93117976 -1.5048225 -0.046024363 0.68013036 0.34458223 -3.6029162 0.2780048 0.26198053 1.1343768 -3.4691575 1.5649422 0.6090911 -2.447814 0.93232375 -1.7699784 -1.230443 3.3497322 0.85612595 0.2576041 3.622373 -0.4912936 1.1306664 2.035487 1.7375611 -1.1111393 3.9062853 0.90254956 -0.3693093 2.7930675 -4.6745124 -3.1690378 -1.0032983 -4.3097315 -1.4792286 3.198312 -0.6701775 1.8826543 -2.2954817 2.549646 6.177519 0.68398476 -1.6019179 -1.4025702 0.27388448 -1.457872 0.6522851 0.77369696 -2.1364894 0.77316284 -0.4021327 0.23040818 -1.1137856 0.12353006 1.074654 2.2422788 -0.34844396 -2.2213743 1.2363796 -0.21942481 5.3596363 4.133807 0.38375235 -3.3817863 -0.7223787 0.14519477 -2.862231 0.8448715 -1.387795 -1.2504139 -0.18828894 -3.9661236 0.44903082 -3.6201963 -0.42968094 0.112570256 0.93523836 1.2775793 2.4579926 2.3124328 -3.0086243 0.4706722 4.7982306 5.020469 -3.6549795 0.6386142 4.3211246 1.3988378 -0.18755284 -6.3168154 -3.281099 -5.9823604 3.394493 3.2826524 -1.8633776 0.9177301 -1.2948225 4.379213 1.6683555 2.4312682 1.540575 6.1501155 -2.4844556 0.3146695 -3.8919423 0.17714182 2.3081448 0.95985556 1.5750283	3-tert-butyl-4-hydroxyanisole is an aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the phenolic hydroxy group is replaced by a tert-butyl group. It has a role as an antioxidant and a human xenobiotic metabolite. It is a member of phenols and an aromatic ether.
150903	-0.8860607 5.726755 -3.4490728 -6.0497427 1.9658946 -9.495434 -6.2598248 3.9401383 -7.6368628 4.524417 5.0693555 -10.094112 0.94137126 -1.7631521 -0.84995747 -4.5358033 0.113079876 -1.040802 -10.776546 4.21819 -6.2391567 -2.1354346 -2.7033973 -7.3451715 -0.9635363 1.6700342 0.5045532 4.523497 -5.1076818 -7.199642 -1.3936089 -1.5401728 1.3785088 4.397552 1.3853241 2.779694 -2.44245 3.532965 1.5763036 6.700687 -4.868664 0.5970384 -1.2527932 -0.99993116 -9.547697 -2.2370214 0.8759092 -0.3107966 -4.6126013 4.590464 5.078036 2.242616 0.2963814 3.4753966 2.10916 -1.339512 -0.2680841 -2.1934564 -3.4801514 -2.4901369 0.04728754 -3.5531507 4.980752 4.462458 -3.5790353 5.7231116 2.533672 2.2591667 -1.817879 2.9669735 2.1666124 5.151581 -7.5626364 1.0951341 -3.674906 -1.176136 -2.657527 1.2907374 1.7824092 8.862111 -5.1907225 -4.75142 -3.6497376 5.5791874 1.7173008 -3.3054821 1.8801833 2.5347853 6.7768135 -0.06432172 -0.867418 -1.230689 -2.4563897 3.1622434 -1.2179072 0.012209393 -1.0048137 -2.8521037 -4.988049 2.6647737 2.254953 2.4419165 -4.8802233 -3.8617554 2.10261 -1.9984428 1.4997222 -1.157072 -0.005886931 3.6245818 -4.4401684 -2.931953 -6.721306 0.59436494 4.148792 -3.9808326 5.16821 2.9184575 1.8738831 5.8281045 1.5653039 -1.2247055 -5.962728 -0.18147033 4.2585297 -6.2565165 6.962338 10.309635 1.692322 0.44844964 10.6302595 -0.016586125 -4.44611 5.7438545 4.679448 -2.3994813 -3.5913908 -2.2001252 8.33444 -0.27360848 -1.6952825 -1.8303773 2.9499483 5.185625 11.73336 -8.889137 -2.8407834 5.8539004 -8.245948 1.3975987 7.0512586 -2.9737427 -5.497227 1.6746176 -1.3514293 1.4797333 6.3249836 4.1035132 5.621438 -4.3192225 -6.680019 -0.6906889 -2.9518943 -5.459806 4.80233 -5.235645 12.734126 3.639292 -2.661907 -1.8198599 -3.0866492 2.6683905 3.9175065 0.4802984 1.6921222 -4.7243013 11.180925 4.45943 -10.80459 -11.25618 7.738734 -1.9644641 -6.564951 -0.6431134 7.046488 4.545244 -4.6281157 -0.6068107 3.6522772 4.25066 10.300257 4.6840787 1.3561141 -4.4714212 -6.737293 1.8890377 3.034668 2.8998482 2.2592826 -2.3238597 -5.316275 -8.46059 1.0912057 3.558926 0.6834222 -2.2676644 4.037498 1.8764904 6.410943 4.2499213 -0.43638682 4.8017325 1.9976779 -1.3859651 3.9824617 2.7408829 -6.254492 0.7515827 4.1377454 -1.2196417 0.2695295 -2.8856637 -4.8255243 1.8417543 -11.617586 2.557555 -0.94725 -2.5026915 -6.6416388 3.3719912 -0.77928245 5.05112 -4.9763274 -2.2939773 0.14250654 3.5858698 2.873496 -1.1308807 1.0962853 -0.68499565 2.5288134 -1.4943614 -1.2106074 0.29364738 -0.19322568 -4.614965 1.5536102 -1.6896193 -3.0662405 4.7581515 5.7618794 3.5175042 -0.911134 3.7753272 -2.9890811 3.4587827 6.325249 -6.819156 1.2584133 -2.9260187 0.82433915 -5.6193633 -3.186748 -0.3984584 0.62848145 -0.48468086 1.5853555 4.662548 4.4947352 0.004703898 -4.3565598 -0.28601193 3.4793527 5.478244 6.826282 -1.9909493 0.39053774 2.9674993 -0.98471737 -0.85958624 -5.6119704 -6.3366613 -2.3598218 2.436823 6.9481096 -2.1532402 4.176565 0.22904778 3.134993 -2.1167724 7.5278907 -1.8151702 4.603469 -2.5223348 0.49215096 -5.854275 2.8059661 1.7474062 3.2859404 5.048036	Phe-Arg is a dipeptide composed of L-phenylalanine and L-arginine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-arginine. It is a conjugate base of a Phe-Arg(1+).
503535	-0.84043705 6.9504046 -5.1316113 -5.1315007 -1.1373489 -7.492479 -6.8459344 4.6864567 -6.6993804 3.726196 5.046922 -7.9866724 2.2851403 7.8508334 4.5818334 -3.5088565 1.97428 0.037813526 -9.482537 5.865451 -5.622513 -3.0986536 0.43296513 -8.00489 0.3258334 -0.8881061 -1.5048873 7.947624 -3.4010255 -8.430005 -0.8413082 -0.49290645 1.6663947 6.652219 0.699556 7.2658677 1.8206016 3.4375787 -0.9922689 2.059206 -3.0461366 4.451398 2.6200886 -5.4140716 -2.8851686 -1.5459168 10.294982 -5.8871818 -1.1923198 3.162888 8.696584 -0.89019454 4.063149 3.9214962 -1.530869 -0.9503541 -1.8502759 -6.899287 -4.8313217 -0.9750117 -1.3251688 -2.877303 0.5533382 5.0616713 -4.430511 4.757394 -0.32778916 0.9661438 -2.4554658 2.6856487 1.3676128 4.5474524 -5.3116174 -0.50226176 -4.3797655 -2.8098593 -6.3827157 5.774236 8.88254 9.29774 2.831607 -3.3428168 1.6994046 1.1313381 -0.9631368 -2.1243973 1.9623542 -0.6675823 9.560867 -2.0206962 -4.569693 -7.4606347 -1.3268669 2.803764 0.83272755 3.4048715 1.4080429 -0.97949237 -6.6573753 0.64649254 -2.9861205 -8.011999 -5.352317 -2.5795841 2.5117085 0.27191836 -1.609004 -5.9657183 0.26761156 2.2282674 -3.2753012 -4.5997934 -8.024267 -4.3507233 4.6358094 -3.4646769 5.8160973 4.3558536 -1.9962993 7.997748 2.2161224 -2.4719334 -3.6551738 -1.1534117 8.162189 -8.184316 8.293681 6.7423935 0.28594184 1.865676 9.103736 0.5120315 -11.393684 3.2355087 6.509751 3.0328524 -3.5590222 -5.305489 2.8989832 5.2654996 -5.010841 0.4868468 -3.1061673 2.1509275 11.150858 -9.745602 -1.624624 2.343127 -7.378189 2.3824925 9.12656 -8.503381 -13.243274 3.6795218 -1.2736218 -3.2534685 3.289587 0.14333719 1.614235 -10.189642 -1.3878853 -1.1875759 -5.7708697 -3.356512 4.8834777 -3.8416748 11.788336 6.657908 -3.376654 -2.780711 0.10681737 -0.86898804 8.128283 1.9354643 3.2134848 -5.32071 6.62573 2.9001725 -8.149724 -1.3875866 9.769333 0.24846654 -6.6533003 -1.4217315 3.8403504 1.1738485 -9.676888 6.5738564 -3.1677465 0.89494574 10.149859 -1.4517363 0.31387952 -3.0491638 -5.011891 -6.123409 4.298724 0.7459534 -1.5048054 -0.7863273 0.37210327 -10.3178425 1.052357 4.005729 -0.39194524 1.9608768 3.0484278 -2.2602103 7.8265576 4.7332363 -1.0539875 9.008602 3.2895544 3.2753482 6.7316203 2.571884 -3.7090375 4.818905 0.25654233 -3.8818843 1.8698332 -8.569809 -9.3356905 -3.6281426 -9.821907 1.2048392 8.944574 -1.833506 1.0091199 -3.5773313 5.3474383 13.016111 0.67718315 -5.042651 -0.5668524 1.409249 -4.360857 0.3389109 1.2328209 -0.9631865 -0.010435216 -3.9721076 -3.7362201 1.3301766 -3.3203053 -4.3633327 5.1586432 1.3426212 -6.9411077 2.630849 2.7732346 6.7342 5.47334 -1.166919 -5.5191627 0.076130494 5.4140882 -1.9855713 2.1204572 -8.190478 -0.61254066 -2.9709182 -7.074818 4.7285504 -6.9291306 0.7142133 -1.4193804 0.8926064 0.45418793 6.1370115 1.80873 -2.1477919 2.6891491 9.831141 12.004191 -7.4720078 3.3748407 7.051038 -0.42808455 -1.6053791 -9.691076 -6.6524878 -4.05127 8.945903 3.187425 -2.6457095 6.4463444 -0.44276184 4.203257 -0.51150304 4.1589055 1.2306671 7.39121 -5.1409774 0.922462 -8.089863 1.4052256 3.2852545 1.999957 4.7428017	3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid is an amido thiophene-2-carboxylic acid derivative used as an inhibitor of HCV (Hepatitis C Virus) RNA polymerase. It has a role as an EC 2.7.7.6 (RNA polymerase) inhibitor. It is a member of thiophenes and a monocarboxylic acid amide.
126843472	7.511666 8.415328 1.1351203 -4.78469 -5.8616347 -16.21731 -3.039477 1.2052519 6.4997973 10.640299 5.2253222 -8.52198 -6.166499 10.044731 1.2129679 -1.0968546 10.123859 -6.3984523 -17.480402 10.553503 -12.209116 -14.76479 -13.662438 -5.372104 -13.68257 5.7287564 4.295215 17.962576 -0.36066377 -8.864819 0.06654557 0.43783557 -0.46643537 11.414015 19.408318 -0.477663 -3.535156 9.0271845 -4.5184374 3.7937179 -12.271805 1.8482059 10.066769 0.78877777 -4.3040304 -1.0015728 2.670538 1.3239592 -3.669113 13.821151 9.493703 -5.8082957 10.641944 -0.44916195 10.672307 5.870455 -0.058176443 9.106553 -3.9804573 -0.11852225 8.198435 -10.206609 -2.3880944 13.071431 -7.0562606 -1.805023 4.8300643 5.8458023 3.7990746 -9.593155 -4.1383433 6.7259274 -11.383629 0.4056192 1.7513928 -9.40173 -11.534666 12.66857 2.911956 5.5956693 -7.816214 -7.736354 -3.5682213 8.626936 4.9718056 -9.075245 8.01817 -0.3491273 13.524469 -5.3573537 3.4301927 -1.1852692 -4.6152816 4.152415 -5.160005 3.8130734 2.770928 1.8393047 -3.5350058 -4.99118 5.9598045 -9.421261 -14.315474 -0.4617097 7.7875795 6.616925 -9.847893 -8.629821 -5.614999 10.326631 -12.549465 4.64749 7.1491446 -0.63370204 13.316556 -10.3124485 -1.0257851 2.0493917 11.314152 10.523212 10.028643 2.6061335 -9.8133135 -5.607502 8.325677 -20.199688 17.340183 8.780005 -10.830468 9.727651 5.1867766 1.9278387 -14.887686 8.671637 16.618502 4.3201613 9.53703 1.9613059 16.32192 11.727136 -9.434065 1.2429545 3.217359 7.6633744 11.191594 -8.266765 -9.374626 13.143092 -9.084968 2.0925007 0.79589915 0.80027264 -10.376911 0.8301772 5.357761 0.297747 15.244068 8.1208315 14.567592 -4.7840133 -18.650625 2.6013272 -9.895102 -5.3510194 -9.746019 -6.43414 21.525547 6.5376024 -11.41771 -2.1242206 2.0297246 8.083422 4.453011 1.9616548 -3.3193898 -2.9154346 6.1561165 15.116864 -3.2379591 -0.32613087 -4.9716864 7.8190575 -11.289521 1.0702875 5.063693 -2.0354576 0.54358447 -5.251584 4.473879 4.7348886 11.824546 11.673757 5.5528293 -3.2150345 0.2742896 6.311632 7.36055 2.9995286 3.1791625 4.0701456 2.5483963 2.1180341 9.765514 14.548682 6.700007 4.8682637 3.1019921 1.5601237 2.5690835 10.8829775 0.8074684 -4.1137676 -10.709988 -7.3244147 0.50397646 5.432748 -0.68051964 -6.0682917 1.0386697 -1.7999874 3.5808985 -7.4219155 -5.6843634 5.6792536 -3.1319568 -12.405932 -8.446044 2.5282757 -0.062948585 7.907502 0.69999695 0.54484797 4.0478163 0.8270829 2.3992696 4.297934 11.507586 -0.38099936 -4.779833 -9.536592 -6.4382706 -2.6358619 -5.1730766 1.7263408 -0.3074352 -0.029637598 -0.6040609 3.8040106 -4.6391397 -7.194996 7.093416 2.4677596 -6.2062106 5.904979 3.2156453 12.416484 7.202114 -12.363362 -2.1531055 4.40102 -7.779033 -0.85789907 -1.9764473 0.52339286 -3.9672594 -3.4976807 4.0059247 -1.6655402 11.290153 -1.644924 -3.0246584 -0.80414015 0.5253376 7.4844737 16.143932 5.336906 0.43070745 -6.854248 -1.0327002 -4.6006427 -7.46412 -6.0145187 1.3572706 -1.5918971 5.660041 -12.343765 -13.761371 -5.677176 14.824304 4.5893183 7.3873773 -3.757119 20.321508 -1.9524089 -3.0486083 -19.262749 -0.512267 -4.7748375 7.6458273 6.301335	Chenodeoxycholate 3-O-(beta-D-glucuronide)(2-) is a steroid glucuronide anion that is the conjugate base of chenodeoxycholic acid 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a chenodeoxycholic acid 3-O-(beta-D-glucuronide).
25200666	6.7849536 8.221038 -0.47111422 -2.4609983 -2.874094 -5.4207096 -9.529024 -2.6843266 -1.9788573 3.2433562 8.3341675 -5.029916 3.7061806 8.784974 3.8418515 1.4820502 9.046934 3.6762898 -4.4667974 5.353959 -1.5265834 -2.9754684 -3.1277273 -4.1729903 -1.810989 -2.0536814 -1.581226 8.282755 -4.44972 -3.7141051 0.33405906 -3.3264751 -0.3723364 6.046431 2.8638976 0.14892107 -0.5041006 6.2903004 -0.40573797 -1.5857462 -2.9574175 1.886459 7.2942486 -7.293453 2.5672078 -5.1053762 2.7184284 -2.1884782 -1.9485313 1.6001334 9.172037 -4.508959 3.1173851 3.6102047 -2.3374977 3.390592 -2.5086648 -0.24566972 -3.6494799 0.34753084 2.6205688 -3.7446947 -5.9196024 9.879356 0.3712005 -2.764317 -0.9780184 2.3694072 -0.36738557 1.6813897 -2.9370944 1.03002 -3.5633917 -1.1889586 3.1299367 -3.8353105 -3.592563 11.26827 8.103369 9.925292 2.809901 -3.4626353 -1.0904818 8.23196 0.6935293 -6.6089287 0.77561736 -4.4257627 11.515592 -3.0407941 2.6948647 -1.1260629 -2.950362 2.009212 -1.5047823 6.7502785 -1.1820621 1.4909497 -5.861706 -1.1964625 -1.1412643 -8.435335 -7.8794074 -1.2431161 4.34037 3.3695219 0.8871613 -11.743609 -2.6412897 6.2203856 -2.874572 -2.5810566 -1.9000301 1.0155945 10.173694 -1.622895 0.73232454 -1.9440485 3.8064976 4.407866 2.6440926 -0.6828471 -6.8786473 -1.3225918 12.198098 -10.919107 8.767 2.4101849 4.024205 6.938557 2.80692 -1.0446961 -9.754743 1.7770793 9.074283 5.32135 0.9080197 1.0129521 4.2565756 8.193356 -4.022452 -0.52370167 -0.32254538 -0.07062322 4.5530906 -4.6283126 -4.591909 3.5630465 -2.2326455 3.3908927 0.8957232 0.3560405 -11.590755 0.8062562 0.28741556 0.07923144 3.3282428 3.132902 3.4193685 -4.345348 -2.106494 0.09222088 -5.9984136 -2.3013601 0.8715501 -1.9887925 10.008977 4.816149 -7.6187644 -3.533169 -0.8895571 5.1441884 3.6733341 -0.66910374 1.0264504 -0.9706845 1.8496637 4.937364 -4.4353504 4.032068 0.60189056 1.3826692 -7.73977 -3.7771506 5.751244 -4.2770495 -10.1495 6.8835893 -0.39387092 3.5335119 8.737344 3.2663975 0.7725099 -3.688699 -3.6360443 -1.5322735 9.738829 -2.2976122 1.2149568 1.5020148 3.1511393 -5.8062506 3.5091696 5.235593 2.9692745 3.3405685 4.219321 -0.6697262 4.268048 7.57963 -2.3025255 4.50637 1.6918551 -3.8597786 6.2545586 -0.76610166 -2.4441195 -1.546619 0.7663505 -0.15350544 7.979838 -9.637884 -3.0305502 -4.1168385 -6.6373587 -5.6668587 3.8233612 -3.2034261 3.6864662 -1.1037935 5.0824904 7.4059405 4.158862 -4.7829833 1.5675607 3.686518 -0.087403394 2.044324 -1.319103 -4.167857 1.6765069 -4.385357 -4.630742 2.1583252 -6.9511867 -5.9901853 2.309946 4.0506954 -4.1820374 -0.3611126 4.1427026 5.0889854 2.1174755 -2.7394946 -0.11002314 2.998453 2.6021261 -5.301333 2.4267645 -5.6547737 -3.244401 -1.2891278 -8.080856 0.09430428 -7.3420496 -3.3543582 -1.18612 -1.6539314 4.900007 2.06867 3.503462 -3.5900931 -1.7306043 12.516546 7.571138 -6.3315063 1.6166731 5.6064177 -3.1177306 -4.6142726 -10.935131 -7.381931 -8.715649 5.4574013 4.972291 -3.6219351 0.5062734 -0.45336568 4.778152 -1.6216722 3.1215434 2.6172612 12.617195 -0.45588765 1.3395928 -6.877529 3.5127223 -6.0685444 0.6838189 6.9355597	16-hydroxytabersoninium is the indole alkaloid cation that is the conjugate acid of 16-hydroxytabersonine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a 16-hydroxytabersonine.
92117	-1.045864 1.2153018 -1.5216218 -1.435045 0.5468188 -5.4851055 -0.020306528 2.6636999 -1.0053065 1.4661214 2.8716655 -5.24132 -1.4888989 0.24429123 0.42096215 -3.1479154 -1.5952069 -0.9294002 -5.4545484 3.2464716 -4.786879 -3.140693 -1.9286019 -3.3887808 -0.53524435 1.0752741 0.5565062 1.223386 -3.7723365 -2.6340253 -1.5025667 -0.54082245 0.5173715 4.3712955 1.48258 2.9463708 -1.5640507 3.829223 -0.5927291 1.9046955 -1.6433682 -0.35710067 0.9366954 1.1937387 -4.7742815 1.2897443 0.9095158 0.12586658 -2.255379 3.6945763 1.1884521 2.0031388 1.2232907 2.1649137 0.2936442 1.5710846 -1.2463467 0.9987602 -0.7268445 -2.5047097 0.5213618 -1.9820632 2.3390238 2.4442942 -3.7125278 1.8689877 1.4200591 0.95822084 0.2875418 1.2036569 2.2083397 0.6924443 -1.5552021 0.009074807 -1.7848866 -2.012362 -2.1839404 3.0572221 1.6730925 4.1121693 -1.2098513 -2.2783253 -1.0343412 2.663991 1.1853209 -1.9735647 -1.9459114 2.4812784 3.0490608 0.52793944 -0.1672475 -0.25906783 -1.7223194 2.0731654 -0.17140636 1.0728256 2.3887026 -1.9777875 -1.8130945 1.9226122 -1.0453628 1.8255783 -3.1615582 -0.03118074 -0.73430645 -0.32307416 -1.9198225 -0.08074094 0.29906395 1.0491349 -4.878188 -0.4221657 -1.2101786 -1.2234224 0.5610453 -0.5800899 1.5781231 2.1232133 -0.14090832 5.80571 2.132203 0.96792775 -4.1162105 -2.401903 1.2228391 -1.4313647 4.3591895 1.807957 -0.90936595 0.42811167 4.1320367 -0.5304395 -0.98364574 2.433092 2.5310335 -0.9788063 1.6182176 -0.44953048 5.024973 0.051181376 -2.525079 0.23430759 1.3160067 1.5095048 6.0690303 -2.9856653 -3.5444021 3.42024 -1.2265966 0.55144423 2.6488643 -2.5731134 -0.30538413 -0.42997575 -0.23029868 1.4690489 3.6010423 1.3639753 2.7666225 0.10179303 -2.083093 0.18437645 -2.6254756 -0.44999522 0.69317365 -2.6849678 4.529163 1.0159354 -2.2292743 -0.29409075 1.4416498 2.1193244 1.8474654 -0.18321504 -0.8019595 0.45234406 6.7788057 4.0287385 -3.4096656 -4.1837974 1.3882369 1.3721533 -3.6393917 0.563676 2.9659264 3.4743488 -0.33588457 -0.36871272 2.3348281 1.4528269 3.709272 4.2982254 2.3584507 -0.5886106 -1.115907 0.18571684 2.4379804 1.6691664 0.006036043 -1.5824348 -3.5349095 -3.2374454 2.641918 2.555407 0.9497756 0.60857415 0.8760099 0.546924 2.074981 3.0385046 -0.72387475 0.84888947 -0.9438888 -0.05258608 2.2551808 0.28761625 -1.7528573 -1.1323302 0.75258815 -0.9497386 -2.5570257 1.2461282 -3.2285092 2.2042508 -3.7838037 -1.930535 -2.3770177 2.4453046 -1.2319671 2.7282233 -0.44035417 3.811277 -1.9903738 -0.27574205 0.5702759 0.5046799 2.7844248 0.051346097 -2.2750478 -1.4741569 0.17589122 -0.5633334 -0.82615393 0.29151767 -0.6021273 -0.7638817 1.7365149 -2.0579402 -2.515471 -0.0830963 2.3302364 2.2884667 0.16961694 1.5263962 -2.4075723 -0.18157835 2.3549438 -2.9893656 0.030172095 -0.20130163 0.7156732 -2.9795477 0.9556075 0.7513274 1.2330288 -1.3488266 2.9125075 1.2829983 1.9970284 -0.10718426 -1.1764642 -0.708901 0.9829352 3.2506526 4.326587 0.66584015 -0.78042763 -1.4639655 1.2346022 -2.2793243 -3.5790021 -1.2179514 -0.010002904 1.3335872 5.7585044 -3.0961473 1.9920658 0.6910949 4.4446187 0.88372695 5.7708607 -2.8203464 3.549068 -1.8081918 -1.248456 -3.252269 -0.21328396 0.50599504 3.968271 2.1301732	Homocysteic acid is a non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group has benn oxidised to the corresponding sulfonic acid. It is an amino sulfonic acid, a carboxyalkanesulfonic acid and a non-proteinogenic alpha-amino acid. It derives from a homocysteine.
636429	1.1654586 13.219862 0.39035067 -2.950058 4.660634 -17.953556 -7.2247953 8.50417 6.7024255 5.631951 6.968988 -11.533382 -2.8028512 11.671191 6.669548 -2.0757046 4.7080517 -1.2105787 -22.319168 8.52155 -8.963287 -7.798288 -11.090075 -6.3233833 -7.04206 -0.5742756 -2.8977237 8.95604 -0.4086274 -9.327762 1.6117908 1.3017615 4.1595182 5.1160817 11.118717 1.6010891 2.1497748 8.230874 3.8408191 -3.6790185 -8.426856 3.9495945 -1.8618479 -4.553288 -7.7492275 -1.4089028 5.275305 0.44030443 0.26062468 7.738038 11.232744 -2.6202905 5.6952853 5.914316 6.6802235 -3.0914025 -3.5313997 -4.140266 -6.812776 -4.8817515 0.28133085 -4.285141 3.438803 4.530751 -5.8617826 0.93386966 1.0057701 2.2310662 0.66651523 3.7261658 0.57277143 2.6230385 -9.326486 3.1709504 -1.5865718 0.12287538 -11.686011 10.234606 4.9439077 7.187517 -1.3868253 -6.4080057 1.264952 4.69743 -1.7700021 -0.85547054 7.8961573 1.1083434 8.8477 -7.501151 -2.5052993 -6.1651535 2.5004706 0.29859722 -2.5820143 -0.75041676 6.2214427 -1.3523843 -2.8381534 -2.24221 1.993523 -0.29788336 -10.733266 -0.8823302 6.0445514 -0.83534473 3.905153 -3.463627 3.338811 7.2962575 -6.6606874 -1.8085632 -3.8668427 -3.0857527 13.372416 -4.048633 1.2685924 1.784877 10.338455 7.5129685 9.402492 -2.0146692 -17.25956 -1.3223908 10.448166 -11.862039 17.801329 7.659911 -2.7717957 8.198342 4.3731766 3.026242 -12.454883 10.894486 18.86549 4.467051 2.7800977 -4.502985 11.527596 12.728856 0.39674416 -2.6720881 2.5217223 7.4708657 17.423338 -8.819351 -4.493088 13.859762 -14.483845 2.3799083 13.786101 -1.612988 -18.885983 1.3949723 -3.7155561 3.8466191 13.2428665 8.194202 10.525504 -8.727033 -5.861581 -1.4191313 -12.884493 -4.0209846 4.98641 -8.950525 24.677694 6.6534023 -5.9550066 -3.5896645 3.2875116 0.37732565 12.173605 -5.2394776 3.7770262 -2.7091558 8.0397415 0.7318854 1.1867439 2.7630575 0.7717233 -1.3422004 -4.7087693 -5.0818353 9.629638 -2.2264898 -3.6088674 -2.1930206 -1.588903 -3.9533865 13.346621 0.57638454 0.48790935 -1.8941635 -6.6147294 1.9935048 -0.021646708 -4.540029 -2.281346 -1.9558783 -0.2849022 -8.365724 6.350875 9.884962 3.5185442 2.5741704 1.9525409 -5.7082257 8.96729 8.669665 1.6611886 5.7835684 -0.48403305 6.6619544 0.85355866 8.213016 0.11861149 6.220625 3.6204727 -4.9195356 0.030286059 -15.342008 -6.616881 1.9349881 -8.891292 -6.8788443 -0.050211415 -4.081658 4.4390388 -5.726963 1.1625587 9.568676 -0.02586978 -0.45526284 -3.348957 2.03555 6.845853 -0.8196305 -2.2403812 -3.669646 0.7737999 -6.7714767 -5.5211315 -0.0777916 4.9337406 -2.4505246 1.8184729 -4.5258293 -2.568524 -1.5409535 5.785217 7.166717 4.0565386 -0.8786677 -0.5403804 7.5650163 -0.8695529 -14.686858 -3.2610466 -4.2631702 -4.8562083 -4.3543143 -2.637097 3.4725454 -1.6657158 -3.7213936 0.7384306 3.1195948 0.9662781 2.3995004 2.6426795 3.3745694 5.8533015 2.1378694 16.103374 0.69724846 3.813289 -4.07128 -0.5611666 2.7926493 -0.14203912 -8.459099 -3.2457736 2.2291663 4.818458 -9.631326 1.8043925 -6.6863647 4.5666633 -4.436119 4.9195814 -1.2209797 9.742367 -4.6814528 2.6592171 -8.052584 -0.85238457 0.9977097 0.77460444 4.554603	2-hydroxybenzoyl-AMP is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of 2-hydroxybenzoic acid. It is an acyclic mixed acid anhydride and a purine ribonucleoside 5'-monophosphate. It derives from a salicylic acid and an adenosine 5'-monophosphate. It is a conjugate acid of a 2-hydroxybenzoyl-AMP(1-).
39385	-1.2089455 3.4439735 -0.47491103 -3.517601 -0.68284756 -5.054435 -7.2058225 3.4508443 -1.5955727 2.075738 6.2963786 -4.1260734 2.3057787 5.690407 2.2391477 -1.0809685 3.379248 0.7809588 -10.857424 3.5986261 -6.334265 -1.2095857 -0.81095594 -6.7914734 -3.5589187 -1.8145044 -0.72296166 8.643011 -2.3889418 -4.770124 0.8023868 -0.40164167 4.2052236 6.0075474 1.4506176 3.7997043 5.6726036 1.5719788 0.75335556 -0.6329603 -2.9777412 1.145586 1.0850403 -4.9187775 -3.123819 -2.8774662 6.8084416 -4.8273535 -0.8402325 2.488261 6.369982 0.66334873 5.4488072 1.706217 1.298327 3.2281156 -1.8521671 -4.2970557 -4.099412 -1.6838673 0.46516943 -2.5213587 1.7492604 5.161415 -1.6756539 -0.036631957 1.7754548 -0.97849065 0.65175176 3.9046981 -1.5341159 4.160457 -2.7016323 2.3115122 -2.2605908 1.7762103 -4.4224973 2.9628682 5.915809 5.5642753 1.403151 -0.47928953 2.9164906 1.614362 -0.95334685 -2.7248821 2.9886005 0.6435343 7.9367466 -2.417648 -3.1101131 -6.948466 2.0712776 2.3826587 0.6470471 3.3172436 0.77885735 2.14046 -3.532329 0.815228 -0.12877245 -0.27749836 -1.8383813 -1.9838903 0.5959639 0.20714276 -1.3985889 -1.1860149 0.752848 6.1152477 -3.0167072 -6.5678945 -5.7199235 -4.79097 2.4564312 -1.3620837 2.7355137 3.1624281 1.6556747 3.7809522 1.0770824 -3.3172286 -3.8106694 -1.1202614 3.8115492 -5.054513 7.5156517 5.6382666 1.5813805 3.8538258 3.7252192 -1.139966 -7.908326 3.7640646 5.261082 2.7402797 -1.6513124 -1.6083419 4.8661 3.060673 -1.4521142 -0.8042964 1.9768221 2.7389534 8.800239 -10.889539 -2.7806487 4.8220983 -6.7637978 1.5475758 5.603575 -4.3392534 -9.08553 2.5528376 0.007776797 0.06667891 2.3482053 1.4995978 2.7009993 -5.203959 0.22252455 -0.24867213 -5.9109154 -3.2069118 0.09301399 -3.7797294 11.997564 5.679811 -3.7158737 -1.9320234 0.838993 -0.3499516 5.493609 -1.9695622 4.459727 -5.147835 4.395605 -0.3085027 -4.027878 0.202836 6.1430755 -1.1907914 -2.68092 -0.58922476 5.4775724 -0.29017726 -6.2194977 2.821839 -2.5252821 -0.56465507 9.0632925 -0.80372185 -0.57271975 -3.743067 0.25448865 -1.2006388 0.15132545 -4.168866 -0.11547361 -0.9340139 2.6050932 -5.941148 2.7915406 1.4962366 -1.3789283 2.772283 -0.53684974 -1.9676633 6.503572 2.358304 0.78267616 4.9494047 2.6210845 4.8613462 4.0631847 4.4546685 -2.6192436 4.346195 0.45414162 0.91149986 4.9260955 -10.365118 -6.190329 -2.4662662 -6.590801 -0.10908116 3.772311 -3.3779025 2.8174195 -1.8778389 2.0181937 8.340847 0.9258739 -1.4386044 -0.35463247 1.5264069 -0.09365453 1.5370741 0.034549505 -0.070680775 1.3289806 -2.0431292 -0.9427974 -0.22617552 -0.45507526 -0.40167087 3.7855775 -0.19843571 -5.939262 -0.31212354 1.7342896 6.671693 7.0376554 -1.2456897 -5.3736744 0.21514657 1.1527425 -3.9813788 0.43955344 -3.1984313 -1.9567983 1.9368834 -3.3354378 1.3955494 -4.4078426 -2.376787 -1.892245 0.99412644 1.5962144 2.222541 1.883281 -2.6360056 1.3822608 5.6976624 10.753926 -6.7319717 0.76179135 4.077497 -2.0406752 0.20360704 -5.8373685 -5.097626 -5.6984844 5.0929403 2.4431577 -1.5132504 0.82403857 -3.1722705 2.368689 -0.3427142 5.226911 3.1125727 6.191632 -5.90153 1.5504948 -4.3777847 0.5437239 4.8875165 0.9228963 1.160731	1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is a member of the class of triazoles that is 1-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one in which the hydroxyl hydrogen is replaced by a 4-chlorophenyl group. It is a member of triazoles, a member of monochlorobenzenes, an aromatic ether, a ketone and a hemiaminal ether.
11046252	2.295561 10.446031 -1.2438583 0.44157618 1.9065259 -11.138263 -2.6511266 7.1764817 7.3065453 4.2976093 4.157442 -7.534878 -1.8197392 10.805607 3.326695 -0.18719712 4.141812 0.061213747 -17.131405 7.21017 -7.0002303 -6.737634 -9.817809 -3.674779 -7.274962 -0.7127146 -1.8103936 7.465529 -0.033997744 -5.748973 0.66112596 1.8125386 4.3175206 5.6462984 10.333492 1.7177639 1.1476005 5.618437 0.4112687 -4.1839633 -4.519878 3.0856931 -1.145816 -3.000565 -5.602588 0.2867911 3.291818 0.4008458 1.3064857 3.4157057 6.39286 -3.7491584 3.8241427 4.5579295 4.4529953 -3.6000848 -1.8919108 -2.8565767 -5.7840266 -4.9536924 0.51658714 -1.6461941 2.996725 6.554811 -4.0221105 -0.58033377 -0.2661687 3.3581164 1.8129263 1.0023298 0.0045337975 2.0635006 -7.5332513 1.4642249 0.023024298 0.42461514 -7.7918715 7.8910155 3.932187 4.1491523 -1.5716196 -5.67975 2.0134587 3.9526873 -3.1322422 -0.70687187 7.5175676 0.5291203 5.84416 -6.9313903 -2.2233546 -2.2005625 2.1504908 -1.0623633 -3.5584204 1.2064499 5.4608974 -2.4939234 0.9324135 -2.2646134 2.3018584 0.5662271 -8.924247 -1.1016407 5.1573186 -0.6710336 3.71577 -1.2718163 1.2850163 6.451176 -6.168481 -1.378552 -0.69685256 -2.8808188 10.777155 -4.2733755 0.25426933 0.31229964 8.842732 5.6904225 7.249295 -1.0025659 -15.57064 -0.87567043 7.0468636 -7.340952 13.507972 4.9888544 -2.6493506 7.195569 3.6269114 2.7794204 -10.872004 9.175349 15.6157055 1.0818108 6.082244 -1.671974 8.731693 10.756141 1.5617537 -2.438968 1.984781 6.6657977 11.854052 -3.029207 -4.1511726 12.4171915 -10.728111 1.8653424 8.4623575 1.8510776 -15.139291 -1.0852494 -2.5010636 1.7324686 11.53429 7.145424 7.9963818 -5.930662 -4.7376904 -0.7044336 -12.154077 -2.4537632 1.3845085 -7.7686925 16.310194 3.8440034 -4.888674 -2.8173754 2.554488 0.63306963 8.384985 -5.5197296 1.4609879 -1.495501 6.581289 1.2784541 4.553861 4.5026627 -1.5377684 -1.3760412 -1.5966766 -2.3289218 8.029852 -2.9609294 0.49839014 -2.7414258 0.5309728 -4.123974 9.666783 2.5857618 0.43421277 -1.7888484 -3.8120384 4.601831 -0.14818215 -4.592737 -3.0871153 -1.094311 0.98605293 -4.714435 6.543089 5.8043523 4.708191 4.110721 1.1460221 -5.1474214 5.5920014 6.0111938 2.8075666 4.5381155 -0.7652329 5.59801 1.2507192 5.620074 2.4956672 5.5455594 1.1055192 -3.1717377 -1.9391631 -11.974087 -3.3424683 2.5254004 -5.4175043 -6.701518 -1.6876779 -4.6695247 2.64518 -5.126569 -0.43818247 4.611671 0.24084577 1.7602062 -2.8518834 0.55459476 6.7282605 -1.3087069 -0.89566106 -3.1806316 0.77037 -6.2182364 -4.0890203 -0.03524537 4.7873044 -0.790589 1.3510652 -2.8811266 0.25987342 -1.9421921 5.2994294 2.6863892 2.2851956 0.95197475 -0.1474865 5.596072 -0.032724716 -12.030458 -2.7879968 -1.5179048 -4.003879 -3.0923524 -2.2516973 2.9617786 -1.5430093 -2.2603931 1.6994874 0.5674631 0.7291459 0.20512766 2.0954747 3.5843136 3.4616425 -2.1715906 11.2736635 2.7261186 2.8330443 -5.6588283 -0.50294423 0.6698203 1.5839815 -5.576933 -2.3871505 0.84885085 2.1754737 -9.17911 -1.4163352 -3.3404207 3.22834 -3.561782 1.5115975 -3.8654194 8.580097 -3.864409 0.636493 -5.8473697 -1.9238234 2.2517972 1.5870733 2.494637	8-oxo-dAMP is a purine 2'-deoxyribonucleoside 5'-diphosphate that is the 8-oxo derivative of dADP. It derives from a 2'-deoxyadenosine 5'-monophosphate. It is a conjugate acid of an 8-oxo-dAMP(2-). It is a tautomer of an 8-hydroxy-dAMP.
122164835	-1.8217168 0.95744604 0.64590055 -2.419526 2.2551522 -6.063613 -3.6073802 3.1677763 -0.77416563 2.4426475 5.845692 -4.831247 0.15197028 5.030466 4.092801 -3.096788 -0.6228954 0.8160494 -6.812211 2.9918032 -5.5339518 -2.723844 -1.3999442 -5.3922315 0.65089047 0.09677583 0.094511226 4.838153 -4.6846533 -0.4235059 -1.7630849 -2.7416792 0.5370691 2.6868045 0.43473965 2.6877 -0.32642388 3.460839 -0.211169 -1.4977355 -1.1343777 -1.8742024 0.98447037 -1.2299621 -1.6840289 -1.2113746 5.9367814 -2.4374273 -1.5929278 5.3033686 4.5622554 0.6666645 4.1812634 3.4722166 -1.5134437 0.34179392 -3.7070534 -1.8770758 -2.834187 -0.9250632 -0.58109117 -1.038796 -1.5346998 0.61188847 -1.2258942 0.51495963 0.10111785 -0.3892054 1.3695619 1.4059002 1.7351531 -0.6968439 -0.13559072 0.5132686 -2.8135943 -2.62687 -5.1242156 5.995544 4.8180337 5.8115096 0.8058362 -3.275772 -0.06296927 -0.033999853 -0.3514256 -1.1390655 -0.37600368 1.295683 5.4384084 0.20392178 -0.25513327 -1.3041457 -1.8292811 0.12766036 -0.35833317 0.41708636 3.754862 -0.8507755 -3.03609 1.0955771 -1.589156 -0.7077645 -4.955696 -0.89849466 1.8254417 0.78125936 0.3362869 -4.897287 2.6272466 0.29414567 -5.950575 -1.6118914 -1.5897458 -0.5363789 5.136767 -0.833107 2.4177415 -0.9150083 0.636367 5.3414564 5.099106 -0.28946787 -5.734949 -3.7340868 4.697849 -5.4065404 4.4202495 2.6439226 -0.005160734 1.0778211 2.9904623 -0.460355 -2.5562038 0.91701585 3.4991183 2.4912941 2.1581674 -2.8475199 3.7022612 3.1468208 -3.9201026 -0.10440995 0.16210985 1.823445 7.4572663 -3.341093 -0.7074832 2.7087042 -3.1967466 1.4469461 5.740924 -1.9871782 -4.853308 -1.9980336 -0.92323774 2.5990849 3.7763865 0.5718836 1.5558646 -1.8318102 -2.243264 0.80430704 -2.652342 -0.48641554 4.767761 -3.078181 4.8444295 1.4756033 -3.4223413 -0.3533118 2.9408734 2.2161028 3.565319 -1.6997646 1.1314933 -1.1058235 5.2493687 2.2986379 -2.9763532 -1.6839403 3.3948805 2.69459 -4.2123947 -1.3470129 2.6073074 0.28848815 -2.0999238 1.8943466 1.1863117 2.2513864 4.7406955 3.2367868 0.32456976 0.96598303 -4.90857 -1.0776047 1.6609538 0.7481089 0.2802347 -0.8807452 -2.7635286 -6.420419 3.5797296 3.400504 0.03189735 0.58754563 -1.090108 0.15974209 3.1184561 4.056902 -3.5319676 2.402698 -0.5204411 -0.638456 1.3645645 -0.4661861 -1.9091806 0.3899526 -0.33895653 -2.2344942 0.00547722 -3.2174182 -4.5543804 0.6981386 -3.8607118 -2.434814 3.1241217 0.043895125 0.030703146 -1.1574191 0.31443426 6.4663105 0.74232143 -0.47613668 -0.68181294 -0.19432457 1.9673102 0.621437 -0.6482749 0.44629574 1.8863492 -2.5451996 -0.9436258 -1.0764797 0.9432901 -0.85810757 2.6514132 -0.7007244 -2.6820948 1.8304789 0.42856124 3.9001534 2.7431145 0.42527196 -3.5204592 -1.3203993 1.0570433 -5.9891605 1.3367085 -2.967854 1.3373184 -2.4896748 -0.6777906 1.6251127 -2.2658582 -1.4493117 -0.80898523 2.0259311 1.6114717 4.5341077 0.73169845 -1.2721618 0.4168541 6.5682454 7.764455 -2.1022882 2.8865128 1.110373 2.041337 -1.2369806 -4.506534 -5.1788425 -5.4561048 3.4215467 7.320989 -4.0637684 3.8414834 -0.67834383 5.9514236 1.0956212 4.3703184 -0.16800483 4.7891126 -1.8587229 1.3101927 -2.9936476 -0.2182649 -1.5015571 3.324405 2.514168	Dopamine 4-O-sulfate zwitterion is a zwitterion obtained by transfer of a proton from the sulfonyl to the amino group of dopamine 4-O-sulfate; major species at pH 7.3. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a tautomer of a dopamine 4-O-sulfate.
11711522	-2.5428114 5.1575885 -2.2907176 -3.0346603 -2.1239629 -5.0210466 -6.6343784 2.0584362 -3.2473934 1.4929173 8.403614 -8.40764 2.266596 11.376071 5.649489 0.24535553 6.459807 2.4134488 -12.979493 4.535778 -5.36331 -5.941278 -0.06939021 -8.082304 -3.6829846 -0.7905627 -0.65517944 11.599601 -4.087607 -3.9029357 1.4689454 -3.1644194 5.0955386 7.558814 1.716595 6.7550216 2.4970965 2.8341718 -1.8802428 -0.44430855 -2.9646752 1.1393343 0.3348357 -8.379242 0.80370635 -4.93399 9.788257 -4.79544 0.22081201 6.458108 8.292813 -0.10160902 4.5672293 3.2299137 -0.30612 3.0478399 -2.2195473 -3.2656634 -3.2399616 -2.552026 -1.3034153 -3.601173 -0.53986263 5.477525 0.8520304 -2.4692116 2.9996114 1.994562 -0.57639927 3.4707997 0.94653594 3.883663 -2.6755843 2.7197952 -1.250906 -2.6900578 -6.778273 9.83694 9.346601 8.927158 0.15015058 -3.0613973 1.7467482 3.0411975 0.71701956 -4.429234 2.4035878 -2.952852 13.825827 -3.7326324 -2.8896687 -6.6712794 0.3803289 1.2760183 0.6226705 5.0937777 1.4773114 2.5123308 -4.367739 1.3672544 0.3838082 -6.4040136 -7.2191253 -4.29403 5.268244 1.2490311 -1.4131565 -4.261071 2.4748318 5.1351047 -5.2617855 -7.045812 -6.3457584 -1.8853487 6.9995594 -2.7119102 1.6056839 -0.95585746 1.706871 6.0911565 1.9018657 -0.83705854 -6.206775 -1.885795 7.5941615 -9.815741 7.8248825 7.6975 -1.6016718 6.020003 5.0536623 -1.2786 -9.153298 0.59417295 9.219516 3.6017816 -2.2511506 -1.2389326 5.456775 6.0908794 -6.055784 -2.3449912 -0.9520054 5.0195704 10.577586 -10.892208 -3.025096 3.0985804 -8.408596 2.4920042 7.019699 -3.776929 -15.893925 4.2834845 -2.5426643 1.6352267 6.313569 2.0225854 1.5369987 -7.6944947 -1.6798065 0.70996016 -5.388143 -5.019491 6.546402 -2.4196675 11.582488 6.771619 -3.1666856 -6.1104164 -0.8459189 3.1878111 6.402786 -3.2723544 2.2096245 -4.3097367 5.929041 4.122216 -7.0376773 1.4810977 6.0300827 -2.5202768 -7.847765 -2.5745792 5.456455 -1.6907921 -6.258139 5.104075 0.46278545 2.3500676 6.5448775 0.73794574 0.89044595 -2.568403 -3.3750694 0.11236784 4.4752603 -3.4950256 0.21625486 -0.9736669 1.1909163 -8.476129 3.843641 3.4688916 -0.25552967 0.17341194 -1.8498265 -3.1440015 5.675553 3.2042654 1.5230981 7.6978736 2.1452603 -0.6191705 4.9463654 2.667596 -3.137003 5.150242 -0.022667766 -0.948672 6.604274 -10.767253 -5.8787184 -3.4058642 -9.651443 -2.5058594 6.89364 -2.836937 1.3104464 -3.7041142 2.9594934 10.96828 2.6878352 -3.786843 -0.4072825 0.493813 -1.583492 2.1870215 2.0139818 -2.952286 1.1832596 -5.0556335 -2.7634997 -0.761215 1.7593075 -2.2842884 3.0439458 0.29822755 -4.8456564 2.7887192 3.971878 9.3309965 6.0290823 1.7542477 -6.9631615 -1.2821937 3.723048 -5.663256 1.0443531 -5.1056833 -0.72981536 -3.8823404 -6.6295147 2.2556233 -7.5503807 -0.53473604 0.5863122 0.92055285 3.392758 3.2516525 2.7787483 -4.016319 -1.6791456 8.758349 12.722167 -5.220004 2.3221252 5.7898355 0.4589161 -1.687547 -12.431514 -7.9641085 -9.278598 8.186656 9.4468775 -4.5871625 0.43746462 0.8677089 8.117982 0.402996 3.0553508 1.5433506 11.341633 -5.3930826 1.810582 -7.95436 1.5281105 0.025459431 1.8025421 4.9517884	Olodaterol hydrochloride is a hydrochloride obtained by combining olodaterol with one equivalent of hydrochloric acid. Used for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains an olodaterol(1+).
86583422	1.3058988 2.1464057 1.202126 -6.396507 2.6119833 -4.545227 -3.6066403 6.9844956 -4.718633 3.0295048 6.118661 -10.071902 1.6324257 1.8464723 0.82245505 -4.2747855 -0.2240272 5.085061 -10.49794 -0.1358678 -5.776453 -5.5181937 0.5783488 -12.776979 -0.5270688 6.7835917 -0.49958697 8.426632 -6.251925 -4.8448877 0.4086448 -4.2629066 0.9849098 5.4768233 4.441488 5.9116383 -4.067941 12.491566 -2.1307688 4.887458 -2.5945053 -8.095419 0.09826742 -4.073513 -6.7232804 -0.9430722 0.76175034 1.0064392 0.7857125 7.642147 7.3203807 3.3871346 5.1761956 5.9176784 2.1575491 -5.316873 -0.9890531 -3.9821315 0.38111985 -2.2585282 -3.5911288 -9.993082 0.0144042 10.107199 6.5490065 -0.095246345 -1.0307719 -0.44192666 2.2434392 -0.45936948 0.9026939 -3.4612606 -2.728485 5.6111097 -2.7264996 -1.4853305 -1.8686255 8.817621 3.4173186 2.8549654 -4.81405 -2.9724386 1.6485897 5.155269 2.0128112 0.024671093 3.2831144 1.4450725 12.5982895 -6.083837 1.7992383 4.0586667 4.391349 -2.2131433 1.3305374 -1.5627719 1.4848078 0.54790986 3.083775 6.991067 3.3657703 1.6677337 -6.019509 -0.5546087 -5.641376 5.848768 2.6665246 -0.039985225 4.4665165 6.423288 -5.354023 4.993846 -6.504834 -1.0782928 3.3217716 -2.3982363 -0.09571639 1.3701531 6.0195456 10.679919 11.341555 3.4313006 -7.8156233 -2.4257374 5.5328193 -13.828474 6.03546 9.811344 0.8074993 5.142527 10.533312 -5.970417 -5.058084 2.8177488 9.211504 0.2739144 4.059041 2.0145955 11.005718 2.2178621 -6.9680233 0.74465865 -0.5251356 5.3762507 11.914595 -13.629998 -4.6604614 8.446393 -8.87009 0.8632699 5.9156423 -1.281187 -9.432802 2.9793386 -6.7293167 4.080212 6.362813 8.24526 10.745799 -2.9993896 -7.2856874 2.0261674 -5.190064 -7.875342 9.75675 0.6678483 7.0805545 9.1737385 -3.7681935 4.1367207 3.474406 8.066402 0.90134233 -0.112264656 -1.570656 -1.4364866 12.241424 3.3590717 -11.551245 -8.808336 2.7485225 0.70491904 -6.9981384 -0.3531833 7.1334357 3.5698714 -3.621274 1.828511 4.5193386 8.06494 3.6051278 9.572445 -3.2719343 0.31509715 -3.0247955 0.5646114 0.92731935 5.2419667 3.4983485 0.50097835 -5.8054714 -3.9298818 3.0531957 3.7269049 -0.28717908 -7.3173246 0.16162828 -1.1329572 1.2090244 0.7746008 -4.2151585 1.2881783 5.4623055 -7.8312454 1.1110166 -0.95551276 -6.3249264 0.7961566 5.2880588 -4.71942 -2.8861861 1.1158077 -6.6547866 2.0147545 -16.54953 1.3911037 -1.1342701 -2.0093763 -5.027002 2.9762487 1.0907335 4.9977813 -2.4692736 -4.357309 -1.757839 0.2116222 8.538092 1.9869245 -2.1176732 0.5245235 -0.2854802 -5.511519 0.0944585 -1.6109364 3.5387084 2.720236 4.605665 -2.1629164 -4.6049356 5.9477983 5.310415 1.172622 0.22259273 1.9642835 -0.8716486 -2.811975 5.6042776 -7.7897305 -6.3175526 -7.035145 1.4338537 -5.925285 -2.495693 -0.8538602 1.4491849 -0.33430672 -0.385591 -6.393212 6.164806 0.6280667 -3.3392818 -5.073002 0.86059064 5.7545676 3.2356055 7.4595585 -2.0631182 -1.5820317 6.747019 -4.413058 -7.4131885 -3.995497 -4.619714 0.038456425 9.142506 2.103604 2.588791 -0.6985976 8.060933 5.9139137 6.2427483 2.9111075 6.4185286 -0.23829718 3.952785 -7.0857553 6.027645 -2.141268 3.3117464 5.5503078	4-hydroxy-6-heptadecylpyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and heptadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
56833466	4.59802 15.382844 3.4077652 -4.3659906 -4.442259 -28.090672 -5.9161854 1.2940615 11.993039 8.962263 5.629351 -16.363928 -15.236998 18.045767 3.0828733 -5.743657 13.075038 -9.818233 -43.733562 18.141212 -15.190961 -26.083652 -26.408392 -10.061496 -22.910479 6.56606 2.1606178 22.242577 1.2588344 -13.131603 10.9047365 -6.2023087 1.3873523 20.008432 39.94421 -4.126532 -8.480612 17.61926 -0.10736567 -0.23723711 -22.549875 6.1289215 3.8559449 0.6184783 -9.543193 -6.1086473 2.4443862 5.583385 -1.4058965 35.145367 18.908792 -4.456154 12.955085 1.4191813 22.595226 4.5700674 -3.8028462 14.007935 -7.704687 -0.46410424 7.1393023 -21.952417 -1.865038 23.49519 -6.699712 2.477181 9.840525 14.763779 3.2780313 -13.9411125 -3.6635952 8.05756 -17.414581 4.9937177 4.628865 -11.44816 -26.820152 29.227709 -0.92134213 10.955028 -24.762688 -8.679978 -5.618297 14.455802 11.068677 -11.679841 14.096552 -2.846658 27.571634 -13.135275 -1.4924959 -0.05964747 -3.3013954 6.4246383 -8.239635 0.20526868 8.714378 4.80444 0.7251239 -5.6244106 14.604405 -10.016631 -26.374502 -0.17996585 15.469067 11.883053 -6.196299 -2.3834028 -4.5296373 11.831875 -10.9074335 6.98804 5.0235806 -2.753066 26.97854 -17.709885 -7.1783524 8.542796 25.715778 18.57884 14.028813 10.374647 -22.118351 -9.28908 14.855232 -41.812645 38.8461 14.288871 -17.196947 17.771847 8.996381 7.8438134 -31.467785 32.533405 43.763016 6.73806 12.584233 1.5607215 26.919537 25.401598 -11.308229 -1.4403063 2.7309809 13.2116585 30.983759 -15.723742 -16.653982 31.01802 -21.12882 3.2187958 7.6535892 5.6975713 -23.127697 9.392739 -1.7306163 2.268406 30.187338 17.495773 32.602596 -14.450761 -33.960003 4.2015004 -17.980005 -11.330787 3.3028312 -8.718789 52.201454 22.444485 -20.05125 -2.3975255 5.834369 23.343706 11.485679 1.8774071 -14.676451 0.31094807 16.40518 26.08311 -11.104481 -7.668289 -14.659854 6.0491004 -24.775215 3.0777352 6.771384 -5.628419 5.1000977 -11.031653 7.8472605 4.562208 12.68857 18.70288 6.345265 6.2196093 0.75452244 7.7339973 6.691496 1.0962919 6.3424544 8.253178 3.8121023 -2.84294 11.198012 32.499493 10.621004 -1.5091715 0.9705436 1.0011852 1.0247757 17.81655 5.107893 -13.82097 -11.233544 -12.003145 -7.4500184 16.263865 0.12915228 -7.438259 6.6159286 -7.792518 -1.6453301 -7.3877444 -4.958138 12.372106 -16.47029 -16.215315 -21.752861 1.5869374 1.6959692 11.706126 0.89069 1.4972956 6.131446 3.6126802 0.38361824 5.1115093 20.898788 -1.2092892 -21.247568 -15.324559 -12.096712 -9.706596 -9.113695 -1.564167 12.309498 3.3974888 6.8822217 -10.431001 -12.115564 -9.587503 16.516823 8.610894 -8.212956 11.354314 10.028826 17.284468 6.4835167 -26.96431 -13.983979 3.7466493 -17.873203 -5.2813087 -1.7216427 -0.3102273 0.27398282 -6.190429 8.026525 0.748845 25.921164 4.2447863 2.4187784 -7.0626535 3.2961717 4.18043 31.442232 15.481517 -0.83521247 -13.004709 5.195314 1.434029 -12.082159 -8.883269 -1.8114382 8.539859 18.168789 -15.312456 -15.736125 -15.5702 24.659824 8.833513 12.702432 -4.0272846 32.52756 -4.714869 2.913241 -34.546803 -0.025999919 -11.024207 3.8694148 14.054666	Calysolin I is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a resin glycoside, a tetrasaccharide derivative and a macrocyclic lactone. It derives from a jalapinolic acid.
5478003	11.453568 9.161364 1.3174369 -9.553408 -9.01236 -7.367182 -12.814612 1.2868274 -11.031912 12.9963 23.161798 -8.900437 12.418017 11.309443 7.6237254 -10.045188 14.153901 -0.008827481 -16.12164 4.3974037 0.08575554 -9.478568 -6.0506926 -8.934442 -12.7528925 0.5917426 11.963175 24.291924 -4.364902 -13.198645 -2.561477 2.3247125 -4.269412 5.2317023 20.599619 7.411833 6.203382 -0.7547961 3.8489578 2.2492502 4.1825585 -0.3651861 5.946853 -5.8667965 -0.109072834 7.4329333 -0.13715652 -4.4221134 -1.3683865 -4.757704 11.853421 0.7952142 -0.23498404 4.1629705 -0.53793347 2.4553604 -6.0739093 3.8041122 2.3338604 -4.258924 8.142033 -0.99688894 -4.1111526 10.817225 -3.8001976 5.0474305 4.042846 3.3717105 7.8129783 -12.417747 11.000558 -0.1489428 -16.07687 -3.2367458 -4.34529 -3.1140156 -12.180984 11.826184 8.610961 8.960347 -6.003452 -0.43652815 -0.59880674 15.053183 0.90346384 -3.1995049 -9.167446 -8.9921465 11.767315 -4.560185 1.7025024 0.19915913 7.343964 4.4757395 -2.7482479 3.377492 0.5715942 -0.86352533 -6.188743 0.14656386 7.461744 -10.382746 -7.3226743 -1.5208542 -2.1295145 7.748569 -4.656232 -4.3009987 4.197933 4.0450616 -4.463644 4.5996175 -14.234054 -11.395562 1.4258449 -6.906458 -6.806802 9.041565 6.5007315 15.129764 9.865344 -2.4225757 13.944391 0.55379504 9.348416 -18.597555 11.906916 6.4233446 -3.2102919 9.454216 2.4567118 -2.1340477 -14.6116705 5.450624 8.527034 -3.0777369 -0.75736916 -2.691533 18.3573 13.539125 -1.4382632 0.65663666 1.9271764 7.510967 6.7697015 -24.057175 -10.087392 8.048682 -5.1586556 -6.865748 -9.966697 -1.6972089 -12.716902 7.1415253 10.18572 -9.131408 -5.067196 9.106733 13.946196 -7.4320006 -9.484108 11.4047 1.3559542 -7.101379 3.6600285 3.2530768 2.438109 14.792295 -7.044379 -1.6874354 -0.93634814 16.340414 -2.68289 7.9203553 -7.232819 1.1360656 7.9002137 6.800486 -2.0143116 -0.86857873 3.4552643 -0.63091195 -13.272605 -3.0854075 0.4232821 0.006387286 -14.176531 2.5383582 -4.4116015 -0.356969 7.439372 10.804636 8.663844 -6.7389884 10.208559 8.081533 14.739277 -7.5184374 8.541869 6.7167687 7.7422853 4.205987 0.96823967 4.4976864 -3.3382702 -2.0470889 6.3063817 -8.349147 9.086797 -3.558963 -1.7140908 6.0706673 7.255562 -4.6203156 8.402851 -5.242293 4.706172 -7.915906 2.53972 2.60701 3.995017 8.283969 -9.696416 0.62020934 -6.6057706 6.14355 -1.8019036 1.0456861 1.922242 7.793387 0.131039 6.056188 3.2501304 -7.3418126 2.321364 -5.448619 -4.2052903 -9.527945 -6.6956267 -15.01074 -6.6476145 1.2991652 -2.158801 -5.0364876 -4.9575458 8.434891 -4.740002 4.651762 -6.6315284 6.601589 2.5912287 4.323523 1.9680989 0.9019034 0.42713642 -3.7345262 8.015811 0.8799694 -2.5712054 -6.598448 -1.9139345 -5.86649 -10.067306 -2.2819805 -7.697723 8.014454 11.379175 3.474952 7.4636683 -1.9984955 -4.6467986 -5.6262317 1.5490605 7.7009788 -6.7945323 3.9617536 -0.2466724 11.062338 3.2427878 -3.299696 -16.976164 13.73446 -5.586254 0.88254064 1.8159709 2.1542346 -3.3325868 2.0256512 7.7452445 11.030065 5.903506 4.8232694 2.0301833 3.7459538 -5.2250576 -5.2032847 -1.2287233 4.7357864 3.750145 4.0487313	8'-apo-beta,psi-caroten-8'-al is an apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'-position. It is an enal and an apo carotenoid triterpenoid.
4643300	2.2433167 3.7916296 2.0073853 -1.7339483 -0.3425668 -4.8476 0.14946732 2.9509387 0.6010395 2.828754 3.8569775 -2.4259942 -1.0787854 -0.26611865 -0.24483737 -2.0127125 0.80791545 0.4036456 -4.2021875 2.133236 -3.4216018 -4.444995 -3.4639654 -2.3785298 -3.2596369 1.1671844 0.6518704 3.1653035 -2.5342405 -2.6117418 -2.0110703 -1.6371788 0.29849297 1.7444853 3.0945432 3.0844646 0.275475 3.9212432 -1.2476914 2.0149548 -2.9642859 0.28803653 0.0051383376 -1.9458357 -2.4710774 2.115513 2.0737925 -0.45854282 -1.6376164 0.132088 4.3268023 -0.62951416 2.4061697 1.6041442 3.060711 -1.2459906 -0.23289602 -0.86914575 -2.642728 -1.6527599 0.97070473 -2.317078 1.1129508 2.1045952 0.26272762 1.0041548 1.1579046 -0.09544337 1.93259 -0.28479165 0.73220307 2.5089636 -2.6413577 0.7844768 -0.5351915 -0.06840314 -3.6148522 1.446768 0.22831404 0.5505053 -1.0964626 -3.4347103 -1.1141528 -0.9393329 0.010484919 -0.8037319 3.3162582 2.490477 3.4411087 -0.21378833 -0.8670713 0.6694863 1.3115877 0.0976614 -1.8844087 1.6483381 3.9159665 -0.71178794 1.1204836 0.2643662 2.8638568 1.2620918 -2.9029012 -2.296732 -3.1553216 -1.489302 -0.76420283 -1.5859442 2.3376713 3.3889873 -2.6587112 -1.531306 -1.4097531 0.22215317 3.921993 0.45330682 -0.6706915 -1.0830957 1.3639696 1.6410338 3.8425744 -0.19357029 -6.0100784 0.06823695 0.9705859 -3.5946782 4.082659 3.8847039 0.35591084 3.1547487 2.270242 0.5941086 -3.5100985 3.1533265 4.2571898 1.0434734 3.7517889 0.16829017 5.8053813 1.9448394 -0.26695698 0.09616037 -1.202384 2.425003 4.3503604 -5.1410427 -0.41788664 5.1346984 -1.8744144 1.5039586 2.2438977 1.5220644 -3.6969137 -2.153949 0.5012463 2.1364355 3.7812495 3.995243 3.7495072 -0.5705133 -3.3898392 1.6917276 -3.1038334 -2.125467 0.8657489 -2.7841792 4.132168 0.86831677 -4.7554913 1.1056517 2.1759667 3.3921916 2.4871361 -1.2717072 -1.1306422 -1.4888344 5.12985 3.139063 2.0025828 -1.937364 -0.440834 0.6706228 -2.7277844 -0.5657196 0.751658 -0.14207993 0.6238644 0.18432131 0.58793765 0.8510187 1.7434952 4.2448306 1.1456535 -0.2409371 -2.5834048 0.46129605 2.7940214 0.34087282 -2.5578446 -0.6315632 -4.5907106 -1.5101683 2.8251288 3.4948506 1.8813679 1.0211502 0.21727212 1.7814754 2.5687933 3.976642 -0.16038255 -0.770486 -0.51852167 -1.4200586 -0.46629715 -0.8001131 -0.91435623 0.6864625 4.3897204 0.61820585 -1.6647656 0.9735569 -1.9658123 1.9475836 -2.6383364 -1.5014852 -0.22141398 0.6003393 -1.6855943 -0.3600393 -0.08688173 1.9884284 -1.3245234 -0.53057075 0.10488585 -0.81392646 3.1005216 -2.0498598 -1.3735485 -1.1424184 1.34292 0.4321003 -0.47800782 -1.3372817 3.2923255 -0.58320695 -0.76203424 1.3636318 0.82278603 0.5342065 2.2966454 0.18848816 0.1177187 -0.92412287 -0.07048293 -0.061481386 0.17916782 -2.546451 -0.43043584 -0.6562352 0.35420215 -1.9997197 1.2508888 -0.8955447 2.3028734 -0.8028296 0.15212223 -0.71508545 0.86592495 -2.7206745 -0.27261907 2.2036057 2.7380316 -1.3657037 4.2790165 3.3831787 -0.27900282 -4.625824 -0.027937472 1.5284472 0.9429302 -1.3234875 -2.7262814 -1.0107255 1.8993587 -2.273619 1.0218618 -1.248948 1.5803306 0.06437819 3.5080316 0.27440342 2.004287 -1.4001163 1.117496 -1.8787303 -1.4617525 1.9748487 2.6993883 3.2774997	Glycerone phosphate(2-) is a dianionic form of glycerone phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a dihydroxyacetone. It is a conjugate base of a dihydroxyacetone phosphate.
46224597	-13.541071 12.451596 -12.6931715 -5.7765055 0.35527417 -24.669476 -4.5766435 14.058141 -9.973139 13.900182 16.207869 -36.57432 -6.5747504 0.6977583 -3.4238584 -20.320635 -9.639458 -0.6311891 -39.753178 11.238265 -41.116814 -26.020985 -18.210983 -29.931576 -13.223268 18.091509 15.925941 22.11612 -28.316679 -21.66419 -8.241966 -22.42995 -3.289531 33.176186 16.662527 20.167088 -18.83298 13.758279 -19.542946 17.618185 -0.9961756 -12.392207 -6.9469395 4.554739 -38.108215 -5.113658 12.364521 11.07421 -8.150993 27.769855 15.432561 9.794563 18.598135 24.62653 3.7646263 0.21450524 8.234943 7.6072454 -8.716626 -15.425273 5.783153 -4.034163 16.946518 9.778405 -17.051414 -0.4522553 30.304234 24.39055 1.6274974 -6.6868076 5.772888 14.2766485 -27.055885 -11.432736 -3.6048732 -18.844072 -26.638088 22.752916 28.451534 32.243065 -8.44489 -23.374437 -12.222491 31.468794 8.962802 -11.285515 -2.3776093 13.999201 42.603786 -9.782793 -1.8636632 -1.8037469 -8.411483 13.704684 -15.44271 24.711348 15.730723 -4.22318 -12.139644 16.187197 -7.916791 1.8566655 -34.212944 -0.9585344 18.003927 -6.434087 -12.173651 -6.556143 3.4293623 37.506927 -44.72012 -17.614048 -23.447104 -6.0347867 20.233765 -1.4604609 7.8382654 5.1729174 1.1257173 44.830482 25.814459 -1.7595677 -36.03752 -16.190765 23.074903 -35.620872 51.836143 18.82225 2.7742686 33.00953 43.23435 -21.880392 -19.288252 25.165474 29.816023 -11.555444 18.975653 -3.721503 41.558376 20.157972 -17.756323 -16.665104 2.8360927 29.358875 41.84272 -20.961168 -17.250511 31.411882 -18.426374 -9.071052 9.306811 -9.30215 -30.401888 1.0824414 -0.6424801 -11.837166 38.328472 7.8809357 24.888433 -17.482935 -23.18614 6.6361256 -42.547714 -12.629435 19.606747 -21.13135 31.400976 18.598436 -25.838137 -12.761498 -4.8259773 25.262997 14.809611 -7.9484262 -6.1240826 -13.405424 35.148148 51.677097 -28.922169 -30.054386 8.004729 10.863718 -18.536568 0.57064766 23.209229 4.8199134 2.368111 17.148846 27.71609 16.155087 28.440598 41.97097 11.364921 -3.9896328 -16.834944 4.7213707 19.425707 17.015461 2.3133793 -6.2014394 -15.302693 -35.253082 27.90062 42.023724 -0.62982255 3.0888414 8.725473 -0.747742 10.242883 17.143066 3.9182432 2.6344712 4.455758 -7.769634 20.31898 6.766734 -10.776684 -9.977988 -9.270243 -2.2674108 6.2148905 -14.053922 -22.469717 9.617957 -38.48571 -21.30846 -1.1164439 5.849727 -13.024779 11.152228 -7.386413 17.301268 -13.842928 -0.8050858 10.88268 -3.8504934 24.972593 0.6162221 -0.21717262 -5.478516 10.206628 -10.581392 -7.098787 -3.9713848 9.484385 -3.966421 17.9171 -7.737074 -10.868326 8.871558 37.73977 18.175562 -1.250189 18.79481 -28.169523 -0.5973798 25.284767 -23.561546 -1.0368882 -6.9302893 9.283409 -25.899023 -14.669073 7.7225313 -3.8932137 -1.8995895 11.514476 15.385848 29.793829 3.49814 4.539909 -13.845854 0.47174636 28.640202 33.80513 -6.3075037 11.313507 -1.3100324 4.6166205 -19.405771 -35.945286 -11.2743635 -17.99121 15.155087 55.718887 -19.381283 -3.232703 9.2938595 40.361885 4.7080917 39.61126 -17.73441 38.19238 -16.78427 -5.3093257 -29.247398 4.5528564 -2.1297398 18.562666 12.700677	Colistin B sodium methanesulfonate is colistin B in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite. It is an organic sodium salt, a peptide antibiotic and a polymyxin. It contains a colistimethate B(5-). It derives from a colistin B.
25320821	3.2125506 8.378044 0.4613996 -5.67471 -1.7445205 -5.6182933 -5.773978 1.8695773 -9.446422 6.4101467 10.764987 -7.201503 3.7971094 1.9978483 1.5668733 -3.278212 4.8231335 4.8154845 -11.457516 3.0014474 -1.6948242 -2.3407881 0.6069488 -9.426282 -4.994022 5.379638 2.6723928 10.825975 -5.429833 -6.19452 -0.26809314 -5.1563077 -3.3462563 5.233892 12.235586 7.785842 -0.32475287 8.764538 -1.1143153 5.964138 1.4867524 -8.28413 -1.5688442 -1.114974 -9.145655 2.845165 -0.3881122 1.9494802 -2.806277 4.6670547 7.6880803 5.6534038 6.8955946 6.3494654 2.3353188 -4.979746 -0.8976243 1.0436774 0.81620944 -4.6664267 0.53586173 -10.366993 0.45147192 11.943659 2.4228876 1.1590738 2.1994803 -0.57236487 4.0522413 -8.733957 4.5537276 -1.0905192 -4.757729 1.6915699 -1.4383509 3.282386 -3.424169 7.858128 4.1937833 2.53364 -4.463829 0.13764277 3.0490885 10.385733 2.0855222 -2.1773384 -1.5148683 -0.01229243 10.309096 -7.6853313 1.9967176 2.6637337 7.39878 -2.4787006 -1.2894542 0.2065847 -1.1284955 0.39433593 1.0506154 3.5403717 4.2255564 1.1499743 -5.8358626 -2.4023335 -6.7332788 5.760958 -2.1345153 2.187771 3.775242 7.1980634 -5.337839 0.64111686 -10.849603 -4.8392153 -1.3087445 1.3447962 -7.1134844 7.8020744 6.1384172 9.29723 12.598831 1.3919834 2.1105719 0.9492272 8.040922 -16.428326 8.716849 12.87957 -5.7756915 8.742422 9.888892 -6.4469166 -4.352114 1.8744838 7.92712 -4.917876 2.7982073 0.26945084 12.137955 3.1681662 -2.8116086 0.47559512 2.9638479 5.324777 8.536667 -14.749666 -3.9843025 8.737743 -7.079505 -0.18923396 -0.9587341 -2.6001534 -10.476145 3.0111063 -2.2410731 1.2384771 0.7460627 8.795944 13.423944 -2.9855487 -10.431232 5.8412495 -0.876873 -5.152768 8.47239 0.7666887 3.608526 8.836412 -3.2877285 5.4326506 -0.16101798 7.8321395 -0.4723098 2.9508276 -0.9901098 2.4322164 11.952034 3.7239308 -7.1806664 -6.429352 0.7486091 1.9121084 -5.8989267 0.5802909 8.000108 3.0895169 -4.1189127 -2.1557846 5.0282736 7.3266926 2.6557446 10.505347 0.6908554 -2.4320388 2.6645184 5.5974135 6.260309 4.149526 5.8879795 1.8115698 -0.45718828 1.9148312 1.8872154 0.20773295 3.4456303 -4.751242 0.8648229 -4.748977 3.6487966 -1.841832 -2.7202888 2.8299718 6.731503 -9.19848 4.0900507 -3.45647 0.19660556 -7.020425 6.092905 -4.585018 -3.9645872 8.867065 -5.493558 4.5239167 -15.803894 4.690802 -8.136134 -0.27170634 -4.8756742 5.8229246 4.5826993 1.4288778 -1.0649687 -5.2530513 3.3618433 -0.62328243 9.438715 -2.5843005 -8.1868515 -6.081411 -2.7817755 -1.363704 1.97768 -2.433688 1.2038239 3.8262625 -2.5642347 -0.36746857 -4.9104953 10.711501 8.958892 1.5948751 -1.4849597 2.8989074 3.7978575 -5.7925277 9.972647 -2.3458536 -8.54508 -4.9963045 5.008663 -4.700717 -4.0853605 -4.0321584 2.5909464 2.9669201 7.3588223 -4.315707 8.169835 -2.884163 -4.2581434 -1.9101783 -0.2309702 2.2615826 -0.8138322 11.944796 -1.1247164 1.6953318 7.065787 -4.639742 -7.325565 5.9013777 -2.3689392 2.4226756 7.536964 6.855485 0.720724 -4.2547283 7.1342244 6.775736 5.165728 1.210036 5.9076285 -2.1571333 3.0410972 -2.6249452 2.3658907 0.7576743 1.538162 1.8294703	16(S)-HETE is a 16-HETE in which the chiral centre at position 16 has S-configuration. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a conjugate acid of a 16(S)-HETE(1-). It is an enantiomer of a 16(R)-HETE.
6474554	0.21007979 4.309416 -2.6171515 -5.769876 -6.358979 -6.172142 -5.71694 2.9508357 -2.0738304 5.591687 8.726141 -5.5069613 5.3181624 7.2357254 2.9709127 -5.31776 8.315433 2.792984 -13.086536 0.36586565 -1.4715201 -4.948889 -1.1709464 -9.186928 -3.9756007 -4.3224273 3.105554 14.63186 -5.689926 -5.4783125 -2.2047875 -0.81272024 1.962219 5.7612743 5.894059 6.378098 2.7386653 2.718637 1.0214392 0.85538024 2.3121202 0.68147 0.3719145 -9.059467 -3.9504147 -2.8853333 4.8177795 -2.278553 -0.469449 4.508783 10.146006 -0.6114423 4.855513 6.4923058 0.84954804 1.5879469 -4.273189 -5.2248454 -1.9421202 -3.4213939 1.0111406 -3.5353456 -1.9601604 7.847745 -3.083927 2.8819864 3.720451 2.1898313 3.09689 5.5711164 2.8404648 5.026992 -8.826978 2.1986015 -2.1120868 -2.3864133 -10.691693 8.152845 8.43047 7.035054 -3.150488 -1.7310785 0.74622965 6.193205 0.6876154 -2.1796238 2.5706937 -3.0317798 11.466192 -4.4068437 -1.5712111 -2.2883098 3.567403 3.57809 -1.4223233 1.6852002 5.7932673 1.2600971 -0.72531945 0.8899234 1.8822885 -3.986343 -7.2119675 -3.5892162 1.261361 1.9494835 -2.0154068 -2.8524306 2.5209742 4.9797196 -3.6632142 -3.9701574 -9.903914 -4.155263 1.6735736 -2.0163407 -0.6868657 1.5029811 3.6019948 9.348777 4.1432548 -1.4183986 -0.00026515126 -1.1398369 4.9517884 -11.511872 9.458606 6.374477 0.18941066 7.611829 7.1528087 -2.735549 -10.269303 3.869825 9.970053 2.0611045 -1.1644005 1.3567162 10.498034 10.05163 -7.333255 -1.7161847 -3.1262593 6.993685 10.5901785 -17.164392 -4.56115 3.30703 -10.229871 1.0349209 3.3717039 -3.836682 -17.445509 6.8210964 0.80877423 -1.3129909 4.211519 7.145201 6.6905737 -8.553303 -6.4770284 4.786394 -4.223677 -6.258641 3.6767943 -1.514329 10.085418 9.427463 -7.1644764 -3.0887597 1.692907 7.154166 3.037329 1.0773803 -2.323069 -4.516547 10.855894 6.54024 -5.0300555 0.025982019 5.5634265 -2.1567051 -8.428916 -2.4846008 3.7820258 -0.99781054 -9.672257 6.149005 -0.7713259 1.0627491 3.3584359 6.874748 3.3778517 -3.9929607 -1.3923553 0.0125365555 8.10262 -2.5476303 1.5118846 3.56862 -1.4187051 -7.041581 2.4596949 5.5676556 -2.0033972 0.6072781 1.6896019 -4.8605847 6.5618563 1.3324199 -0.044793982 8.047171 2.7457345 -1.8626015 5.17149 1.6991765 -1.2553402 1.9657916 4.974649 0.7205871 1.2802837 -1.1661696 -5.292187 1.7251344 -11.9608 1.5445161 3.8760347 -0.09374162 1.1867929 -1.3023041 3.6391895 8.415628 1.37273 -6.1870675 1.2735658 1.0160475 0.27855057 -3.251179 -1.304971 -6.3631034 -1.6002553 -1.3295715 -3.056077 -3.2204685 -0.94945407 -1.7035823 2.6009927 -0.7228892 -5.1238003 2.849035 4.439341 6.5718813 2.6260424 -0.8958051 -2.0371525 -1.4546692 4.574624 -5.902558 1.0555875 -3.6861322 -0.77086747 -7.5744596 -7.585674 -1.2958333 -3.077224 2.064311 3.4338865 3.3623407 2.8266268 -0.17621572 -0.2343832 -3.6486895 3.3664806 10.063441 5.9908447 0.33390185 0.2183479 4.711333 1.6565233 -2.1144352 -13.89023 0.08447915 -8.800767 4.2394595 6.7086816 -2.641677 -0.032415524 -1.163075 10.002119 4.9717207 6.214261 4.0142694 9.115907 -1.70646 0.39122796 -9.540942 4.39891 4.31786 2.3499646 6.6700177	Rhinacanthin C is a naphthoquinone isolated from Rhinacanthus nasutus and has been shown to exhibit antiviral activity. It has a role as a metabolite, an antiviral agent and an antineoplastic agent. It is a carboxylic ester, an enol, an enoate ester and a hydroxy-1,4-naphthoquinone.
129011058	-14.682963 52.69061 25.17384 -9.571815 -8.398877 -123.96295 9.641485 -2.4284658 65.49412 27.041426 6.284747 -31.39179 -54.770206 35.04575 27.151047 -11.452126 35.90079 -47.697845 -146.17355 74.27668 -38.015156 -100.46393 -71.611046 -35.20261 -53.094425 18.148922 23.353176 44.26512 7.5052114 -43.12958 17.304893 -23.009222 12.638027 59.283035 102.7576 7.8921304 -31.42963 66.19359 6.7460027 2.1792176 -68.97615 30.102112 -1.4701405 3.0334916 -23.503906 0.104779676 -6.6986055 45.715855 -17.859634 123.64609 51.95714 -17.919353 59.846466 15.960095 86.192314 7.491165 -17.508148 68.43069 -22.432526 -16.314304 33.643913 -49.534912 10.013563 50.521343 -41.69928 -4.4412546 37.151352 22.542212 -0.664395 -44.897934 4.402082 30.870577 -67.65971 23.411356 0.11701003 -33.959465 -98.957275 69.99861 -1.1160595 22.029264 -62.349346 -48.70272 -28.86646 21.867702 38.8676 -23.224056 53.19731 20.081598 56.389496 -16.921942 -4.497756 -4.890961 -2.3510253 25.976036 -11.594411 -13.557992 52.146423 12.845742 -9.819579 -25.419218 63.113132 -8.067374 -86.400734 -13.042204 52.50467 20.75323 -16.267738 11.499097 7.8484263 37.911274 -44.220665 29.431452 15.91033 -12.303906 93.083984 -57.499287 -31.349533 36.399403 65.9276 49.690002 50.741997 24.106064 -73.05721 -22.339235 46.614677 -116.04941 95.97823 60.485535 -74.06667 50.477962 1.059705 33.23202 -88.00276 99.840805 134.55675 19.69714 26.4498 -17.880112 108.77343 81.496506 -48.077877 -3.6096008 19.865612 33.2682 133.8353 -61.90678 -47.552826 101.04089 -70.663765 11.768025 42.796745 31.662104 -66.89819 24.70429 9.756832 36.37651 114.44642 67.41531 120.12881 -29.247614 -112.784065 -0.17256953 -55.234474 -5.002127 30.578096 -18.496336 170.99535 43.6727 -70.50888 3.2433407 45.83965 67.53063 55.302143 -19.978804 -24.228888 6.52176 97.00323 87.72549 -24.562918 -15.7997875 -62.321976 7.25005 -67.290565 12.286989 13.036688 -14.083029 14.13612 -42.913795 28.353426 -3.0448062 47.699455 37.549908 20.332443 31.935545 10.12123 47.97948 24.048735 8.982548 17.59427 11.918077 2.0499313 -1.5324286 36.227222 81.24072 37.34166 -8.498736 -6.0520673 -2.7869787 0.3043061 48.170902 22.26787 -15.956704 -45.151928 -22.296972 -22.865568 50.23535 -18.764582 -4.4735274 37.383408 -32.484306 -9.762448 0.93967164 -9.134017 64.04074 -39.261784 -53.83968 -59.976177 30.089302 17.67221 38.83749 4.2728076 18.50851 13.224527 4.483199 -4.2315288 2.800851 63.43466 -0.9983587 -91.8268 -49.276672 -13.38926 -6.3330693 -4.459266 -15.941095 54.868156 7.9361935 1.858798 -40.397976 -21.466652 -8.510366 30.61491 21.676388 -35.8248 37.93202 36.35772 46.079178 6.209036 -85.94514 -37.117966 22.215637 -42.24489 -43.297066 15.90576 -7.090129 13.085657 -25.255405 46.69319 32.244354 65.108765 -21.880022 8.710463 8.482705 -1.2093644 7.2093 95.84205 88.64623 -13.791841 -41.353474 39.569576 37.68137 -1.2442621 -10.041353 14.3627825 4.5238953 62.005325 -52.967163 -39.067524 -18.523693 74.46132 17.069036 39.40367 -47.526184 115.34471 -16.582315 21.0303 -100.518524 -19.930712 -26.411266 55.38528 31.308931	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-2,5-anhydro-D-Man is a branched amino pentadecasaccharide comprising beta-D-galactosyl, beta-D-glucosyl and 2,5-anydro-D-mannose residues linked sequentially (1->4) and (1->6), to the galactosyl residue of which are linked (1->3) two units of beta-D-Gal-(1->4)-beta-D-Glc-(1->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc themselves linked (1->3). Obtained by depolymerisation of the group B Streptococcus (GBS) type III capsular polysaccharide during which process the 2,5-anhydro-D-mannose residue is formed from the original reducing-end N-acetyl-glucosaminyl residue (PMID:28439022).
86290045	-5.9588075 11.011089 -1.8218092 -14.906566 -2.0199423 -24.88711 0.45467114 9.319929 -9.69727 9.827843 10.182108 -19.242176 -1.2776037 -1.5188289 -1.0650945 -10.429429 2.7173772 -3.1649094 -25.539879 12.122975 -17.720058 -17.085642 -11.492168 -18.852592 -8.417942 10.7845955 9.75433 11.523109 -4.882304 -21.469213 0.26475972 -6.540539 -0.6504877 19.916748 13.430867 10.798983 -5.7111306 15.72911 1.3656938 16.947826 -5.9327602 -2.2798455 -5.5046186 -3.7287369 -20.932632 5.09906 1.3524926 5.5009823 -7.4959483 16.65739 15.827882 2.6148658 6.247139 12.502517 15.255632 -1.8776497 7.9661036 2.5064707 -4.1770353 -9.105206 -1.3337895 -8.99785 17.75066 14.017103 -15.624229 9.631991 11.210799 4.835911 -0.974079 -0.101192124 3.8966017 12.750751 -21.929264 3.225018 -10.816621 -4.744048 -12.50974 0.8697475 10.983029 10.926419 -19.006203 -12.408489 -7.2371025 14.495317 12.7443695 -5.7377744 10.52629 14.695296 18.32474 -1.0150532 -1.6115464 1.618018 -1.9362221 11.086322 -7.2057295 6.1436133 5.313427 -3.054872 -2.5348692 4.7534757 8.969727 0.28764144 -16.312012 -8.91559 3.390579 -5.16461 -5.334027 4.577327 -2.5315466 21.185535 -17.195572 -7.3505993 -18.488989 -2.9878166 7.8583884 -8.287433 3.0064597 16.25556 6.160413 19.416325 11.722441 -1.5250452 -13.639593 -3.134978 12.141594 -24.031675 29.25745 24.81779 -3.2352698 16.1655 26.048096 1.5528538 -24.572105 22.920225 26.717644 -4.2442484 -0.3757638 -2.807372 34.009438 4.6465707 -11.127248 -4.993856 6.722272 13.837448 26.393097 -24.992435 -6.1883903 17.942623 -18.657204 0.08689035 8.702311 -4.1322966 -19.066164 9.492012 -2.950198 -4.9301634 23.871992 10.284413 23.41131 -12.029291 -23.64879 0.66165143 -19.915676 -13.65669 7.369299 -14.899669 34.422844 16.441597 -15.016238 3.032372 0.61710453 13.3635235 11.058031 5.5101886 -1.0864633 -11.945286 32.49888 26.54659 -27.074446 -20.772923 10.843845 -4.4023848 -17.395164 8.169777 13.442332 1.6750706 -8.167813 7.928612 7.5712404 7.42256 23.027342 16.115355 7.1306286 -6.0937457 -2.462262 5.32625 11.4098 7.28134 1.8362176 -0.57396555 -5.862908 -12.601926 6.523381 12.475091 1.7678525 -7.267241 13.327046 5.030078 7.9334745 10.804345 6.7552485 8.268587 8.734537 -0.361993 10.396443 10.739748 -17.915014 4.398955 9.8946905 -2.8192842 0.122620486 0.649548 -11.91638 9.899001 -25.961514 -2.7681355 -5.2634687 6.745375 -11.60581 7.213831 3.52088 7.999084 -17.76883 -5.244131 5.06131 7.8053327 8.271045 -2.3502464 -6.8857584 -0.57325673 6.0827184 0.8480239 -4.988181 -5.8164334 5.0698333 -7.182751 2.8420808 -3.5238795 -14.4022045 6.9288945 21.13299 7.8840923 -0.5081105 15.451664 -7.041753 0.5652797 15.452436 -12.21284 1.3556359 -1.600883 3.429994 -15.205166 -3.0407197 0.3610531 3.5151072 4.572399 12.8053665 8.212432 18.34038 -6.086048 -4.7549267 0.29656687 7.138309 9.611245 22.236273 2.981802 -7.4585433 -3.0036256 -1.9233588 -3.9523377 -15.999628 -0.90258616 -3.7077453 2.8439548 17.774815 -2.8469152 3.273207 1.7428093 10.975257 2.5593152 21.021238 -8.217257 19.04078 -10.699451 -3.6181133 -24.117521 4.6781015 4.7719097 19.819742 6.134226	Desferrialbomycin delta1 is a member of the class of desferrialbomycins in which the pyrimidone moiety is substituted by an oxo group at position 4. The iron(III) complex of desferrialbomycin delta1 is the antibiotic albomycin delta1. It is a conjugate acid of a desferrialbomycin delta1(3-).
56927855	2.0783713 6.1668954 -1.4226805 -3.042222 -0.9396442 -3.796258 -7.2959414 1.6788117 -4.839534 3.8876753 6.7591896 -3.8428664 2.5554824 8.98405 5.315019 1.756542 6.8393173 0.74365646 -5.2503386 5.243499 -4.5049505 -0.43746072 -3.1761663 -7.2013493 0.24721411 -0.3954426 -1.0014707 9.434668 -2.050094 -1.7659035 -0.5741325 -1.6462486 2.078474 4.063797 2.0480618 0.93100154 2.5767314 3.7179525 -0.8909579 -2.2832484 -4.3210535 -1.0759567 4.8494554 -3.1052647 1.611962 -4.3384304 6.447332 -4.8665953 -0.45288846 4.362814 5.9672422 -1.9382461 3.976282 1.9884294 -1.8628814 2.5167584 -5.4089503 -0.4624628 -2.9820657 0.4331264 -2.0396307 -1.2322965 -3.5936363 6.270263 1.375025 0.0871039 -1.7035885 -1.2816539 0.14493743 2.1015115 1.2861791 2.41234 -0.23127633 0.025383085 -0.013355968 -3.5288517 -6.175476 9.83132 7.6617184 6.4056277 1.8180687 -2.0842168 1.0811375 2.9128656 -0.9465705 -4.3087177 0.21320936 -5.30681 11.556911 -2.959921 0.030157408 -5.0991697 -1.5552512 1.1813624 -0.09383519 2.1822002 -1.36187 -0.61257166 -5.253539 -0.17311513 1.294247 -7.0806212 -7.4544783 -1.9184363 3.6778955 2.6362069 -2.0666175 -5.2737207 1.7566559 0.9929557 -2.749914 -3.5947232 -2.4119797 -1.0302409 5.7515163 -5.3744364 0.026678488 -1.016853 2.876305 6.479608 2.2808108 1.1558739 -4.3628273 -0.8998398 9.14273 -9.016788 4.2803288 3.6125524 -1.0709591 1.6997123 2.2061799 -1.1323342 -9.215227 0.32389295 7.4856076 4.9343247 -0.620855 -3.4750829 2.6122148 5.025515 -4.4533925 0.58128065 1.3606361 4.1230917 7.311864 -5.6826944 -2.3950121 2.305406 -7.152877 3.977481 4.9808598 -3.833727 -11.89331 2.6458662 -0.9219854 0.39590314 3.0418806 1.8097672 1.3469332 -6.8273654 -1.749358 1.0941006 -3.7316067 -3.2879171 2.4165432 -1.6357106 8.2205715 3.9034734 -1.5105615 -3.1702294 -3.2403998 -0.61883557 4.0612793 -2.1454897 1.4935893 -2.3186588 2.0974908 1.0209302 -4.983923 3.102052 4.6829705 0.6373263 -6.648223 -2.7708154 5.987412 -1.7466043 -6.8074093 1.4464514 -2.1727445 2.196783 7.0035844 0.17034917 0.67345095 -1.3667641 -6.2916174 -0.577638 5.750957 -1.8167082 0.8918677 0.82173574 4.237603 -7.7998466 4.5952888 2.999847 0.31669253 -0.41686583 -0.7501694 -2.5350368 2.8523724 4.176889 -2.0388408 6.21824 0.824066 -2.3078868 5.042944 -0.43188274 -1.0722654 -0.44942573 -0.32553247 -2.5132234 6.0102544 -6.5375896 -3.8223705 -1.7497654 -7.8037114 -1.9130918 4.074542 -2.7887495 0.79236263 -2.739244 3.7901974 5.6498413 6.152837 -1.8520036 -1.0747318 0.8243943 -2.3532517 1.8830724 -1.0440472 -2.9819176 0.22242135 -6.7772746 -3.3711033 0.12173669 -3.0800447 -2.023499 2.5822494 0.23468083 -3.870151 2.0483146 1.7101022 8.305203 4.939244 -0.3815674 -1.2792128 -0.2053791 4.3347406 -7.4227057 0.19992253 -5.189833 -2.4789689 -1.2709464 -6.398586 -0.6124643 -9.7929325 -2.2377937 -0.89164996 -0.2275193 3.038088 6.0070343 0.64778733 -3.78878 -0.20210177 10.536861 8.205436 -6.197989 3.2683878 6.5730567 -0.98482466 -3.666431 -11.438433 -7.8339524 -7.465508 5.5431304 4.814469 -6.3398924 1.6750376 -2.374681 6.336594 1.7838227 0.655575 1.5404751 8.218802 0.2436829 2.6836665 -4.26273 3.2397199 -3.3580055 -0.06118805 4.107757	N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) is an organic cation obtained by protonation of the tertiary amino function of N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol.
70678919	3.8466434 11.703226 6.298659 -12.299526 2.90995 -16.576723 -5.6842127 8.603909 -3.8373437 7.610957 10.126569 -14.36158 -0.48786798 -2.6290128 -0.9492141 -7.855592 1.6977944 7.6596274 -25.743488 3.032008 -9.847054 -10.321593 -2.3978941 -23.123104 -8.675829 12.625431 1.2692492 17.19951 -9.63611 -11.9983225 2.561198 -9.304427 -1.6809541 12.899479 20.008247 9.743376 -9.99356 26.911985 -1.7538782 11.813271 -8.759736 -13.739992 -2.424406 -4.987867 -18.13161 0.09784149 -4.5678616 9.231456 -2.1900284 19.746994 15.490666 6.0628953 13.872929 8.952736 14.061907 -12.0208845 0.84235203 1.1318303 -0.7851963 -5.939521 -2.1716537 -21.376913 1.2652643 23.519693 7.577515 1.225276 1.0693593 -1.2939322 7.5998898 -7.233439 0.3347069 -0.19232205 -11.856065 12.075484 -3.8267636 -1.3707204 -9.532426 16.149418 2.2049468 4.3523183 -14.436084 -5.4545307 -1.1037023 13.279891 5.9390607 -0.64817667 9.765908 7.3550644 23.966888 -13.756189 4.770272 9.780111 10.555795 -1.4038666 0.3269415 -4.5012865 7.448394 0.7600946 10.028353 10.453649 12.911889 7.079921 -13.874474 -1.5293963 -12.35674 10.640521 3.262678 1.8428646 6.505094 17.155844 -9.817744 10.794935 -12.663493 -4.426026 7.4166026 -3.3270502 -6.7096744 8.878208 15.03765 18.033648 24.369125 6.548628 -14.244839 -3.127037 9.958599 -34.895958 19.020605 22.705246 -2.9681592 15.937661 19.180082 -10.532593 -11.170309 13.67238 21.92488 -2.0994003 9.395757 4.5480456 28.429235 6.5766544 -15.368175 1.9981103 1.847044 8.886236 27.922478 -29.42349 -11.698154 24.857529 -19.877201 3.3779306 9.201081 1.8397484 -15.815571 6.13855 -9.062425 9.36549 17.157743 22.285725 34.40578 -4.4191394 -26.108604 4.8972316 -12.286351 -13.54757 15.78785 0.7475721 22.205914 19.396385 -12.726636 13.514596 11.570656 19.241917 -0.010393958 1.1390073 -5.5546365 -0.39433295 28.59002 13.064322 -22.058819 -21.629944 -2.0477667 3.470158 -12.52488 2.838067 12.799896 6.340779 -2.1172023 -1.855999 9.943588 14.194846 6.241545 25.210566 -2.891586 1.4192989 -0.09710935 5.103522 4.2160873 12.956692 9.720225 4.2284994 -11.548407 -1.389057 8.258497 11.468376 5.4813237 -13.110087 0.24366158 0.5695606 0.08707072 5.299939 -7.7121577 -2.232681 6.1461506 -18.333385 -1.592113 1.5113792 -11.55547 -4.046358 18.879705 -8.776737 -7.0423803 11.004014 -10.280313 12.858034 -33.172913 0.9383124 -13.327126 1.9034226 -9.17795 13.220646 3.0228913 4.9924636 -7.7759185 -9.16341 1.2517303 2.2034228 26.200167 -0.23447002 -14.420661 -2.2573538 -3.6378593 -5.7231274 5.332786 -5.347346 8.749793 6.93569 4.2012854 -6.5620008 -7.2970595 13.868088 12.010066 -0.6971541 -5.321335 4.087801 7.1372595 -1.7606603 11.584047 -19.239624 -14.558547 -5.763245 0.7904416 -12.642742 0.44990417 -8.018334 11.359109 -2.4595447 4.0914497 -8.867399 16.672184 -6.8845897 -9.2431965 -5.9535394 3.077308 5.1454954 8.146764 27.739325 -7.468744 -10.636089 16.152061 -4.5122633 -8.427698 -2.1090648 -5.256432 -4.1828337 19.263134 5.399696 0.8804168 -6.733963 16.078022 11.669618 16.003565 2.6387143 18.729053 -1.2884815 9.818937 -17.333986 8.846557 -2.509151 9.7764 10.729763	1-palmitoyl-2-cis-vaccenoyl-3-alpha-D-glucosyl-sn-glycerol is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and cis-vaccenoyl [(11Z)-octadec-11-enoyl] respectively. Found in Streptococcus pneumoniae. It has a role as a Streptococcus pneumoniae metabolite.
71296219	6.447953 10.391683 4.522979 -12.662069 3.34731 -10.324663 -5.4374146 10.763503 -9.185381 6.541471 12.775523 -12.827414 1.5489261 -4.3563604 -2.0570524 -8.005781 -2.3521109 8.830423 -16.827374 0.055724412 -11.681587 -8.326087 -1.9428067 -20.29054 -6.791527 12.861038 1.8356116 13.060629 -10.487692 -9.911211 1.4111865 -8.735303 -1.8971868 10.116175 13.018359 10.57714 -6.7226925 21.921885 -4.6184716 11.250203 -4.956246 -14.778868 -1.5997615 -4.3981953 -16.465343 1.3410399 -2.373505 4.5591693 -2.642854 8.841267 14.375171 5.88661 11.106517 9.477479 9.720281 -12.00411 2.908823 -1.7590777 -1.1314889 -6.873963 -1.3941772 -17.942507 3.747919 20.027727 10.3571205 1.6320648 0.5235004 -2.9400325 6.0946436 -4.5455627 -0.16259746 -1.8993129 -9.451569 8.5398035 -4.1310124 1.8533165 -4.578033 8.721548 2.3619988 2.7743838 -11.285187 -4.3486214 0.76345885 10.830162 2.6349702 -1.3893528 7.149461 5.8301105 20.150423 -8.815932 3.7916145 9.798378 9.05218 -3.1652145 -0.39078605 0.44096798 4.7571 -0.0934106 8.898682 12.327912 10.434146 8.644725 -8.690119 -1.8038967 -14.210842 6.2758007 1.9127672 2.3115628 7.186681 15.487659 -10.435936 6.3468304 -13.417003 -2.6915722 4.6729827 -0.5186129 -4.820957 5.3861594 11.070628 15.223232 21.056635 5.5514364 -13.882798 0.17406586 8.610679 -24.849112 13.743774 19.543541 1.8841984 11.615123 18.780153 -9.773873 -7.577701 7.8952265 12.522672 -5.0652084 9.219322 3.001044 22.59327 -0.65965676 -8.628033 1.4056267 1.3987422 9.551036 19.030195 -25.297556 -6.8930664 19.636772 -14.077664 1.8345293 6.0604553 0.1101726 -12.807433 3.6550324 -8.06368 5.7684636 9.378837 18.32602 24.017828 -1.8582886 -16.22699 5.2710276 -10.537792 -12.672055 13.482383 0.5949199 10.412476 13.90107 -10.030353 11.286417 7.0093603 17.016264 -1.7498913 -0.14446278 -5.1459246 -2.0298634 24.253477 9.871116 -16.568113 -22.098536 1.0517256 3.6753304 -8.891106 2.1314914 11.443667 7.2942023 -2.3740046 -0.15908368 9.559775 14.759414 4.2463565 22.1196 -4.177116 -1.9147581 -1.9509933 2.3680115 2.8506277 10.131746 6.452262 1.5997534 -11.829438 -2.573715 6.9002924 7.0607 4.0223546 -10.477449 1.1858382 0.8287613 3.0075555 2.3252177 -6.424099 -2.1022902 8.131166 -14.164755 -0.69561046 -0.82363176 -9.946833 -2.318987 15.595451 -5.1294127 -6.4695606 8.871502 -8.304719 7.8977447 -28.313517 1.9841591 -8.463594 -0.23618358 -11.274592 12.123926 -0.9206269 4.1923246 -8.7890215 -7.1281376 2.5038495 -1.1926999 18.434566 -0.9543039 -7.32521 0.58016825 -0.13993703 -5.1171484 6.019352 -6.2914386 8.75844 6.497457 2.6231673 -4.0085654 -5.5058036 13.061223 10.174584 -1.1573939 -0.5534244 3.862308 2.657983 -5.549582 10.235818 -11.919215 -11.147319 -7.2248616 4.565341 -8.522936 -1.2963203 -7.645899 10.36641 -0.74371207 1.9401613 -9.565922 13.512962 -6.513905 -7.7170844 -5.1118364 3.354364 1.6636374 3.527582 18.972408 -5.4485526 -8.247416 11.972856 -5.166183 -6.217841 -2.0083919 -6.381871 -2.078737 15.928312 5.853716 2.5036175 -2.0824575 10.582969 9.093233 15.312282 4.476024 10.21317 -2.492924 6.035611 -10.741791 5.784317 1.6701901 7.5753584 8.435606	N-hexadecanoylsphingosine 1-phosphate(2-) is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as hexadecanoyl (palmitoyl). It is a conjugate base of a N-hexadecanoylsphingosine 1-phosphate.
25245454	-3.2737703 8.800214 -7.691488 -1.6817048 -8.067944 -15.648715 -9.790097 -0.9718165 11.14714 7.311715 4.8270245 -9.503876 -3.8154438 25.252186 12.381715 -0.35823178 15.875189 -3.6138692 -29.240639 9.114268 -6.1437316 -22.986677 -4.903024 -3.165036 -6.130918 -0.45437422 -2.158431 18.03684 -2.2012963 -11.745686 0.66310143 -5.4497266 5.1841297 12.243792 15.880597 4.4489064 -3.2277727 10.716733 -2.1137853 -2.171003 -3.041838 8.652341 3.3403122 -16.216484 3.326664 -9.4478245 6.216903 -3.3427274 3.6354387 16.844515 14.509577 -9.002969 13.258986 4.856115 8.143408 6.184219 -11.020545 -1.2771566 -6.800521 -1.6192478 5.665889 -7.2942142 -5.2444925 10.397259 -7.5851884 -1.6791384 6.112581 16.360857 -0.7968732 -1.8525375 0.75559497 3.0149512 -14.458537 -2.2126822 -0.3200914 -10.59181 -14.92972 17.790966 12.39372 17.823414 -5.665346 -5.822992 1.6385791 7.2775064 3.382925 -7.562546 3.6792755 -7.9618654 17.014925 -7.801577 -5.265802 -1.3181188 1.1947796 1.6081743 -3.2598948 6.509958 5.973671 7.0162454 -4.3076262 -5.9186087 3.9174016 -17.76312 -17.115038 -1.4408847 13.5905 3.8246233 2.1400998 -13.18015 0.09692083 0.7950859 -8.424677 0.90851855 -4.7010875 -3.5548885 18.74367 -8.076649 3.5635185 -0.6621772 11.538576 11.031406 9.453891 0.06245038 -9.648138 -5.487811 14.043197 -23.096287 22.480442 4.474885 -11.388767 12.814824 7.1215963 4.755728 -18.247072 9.698805 26.641008 10.950715 1.8453444 -1.2379822 13.433098 23.4646 -6.1962233 -4.704997 -9.891072 4.6951575 17.401827 -11.240141 -6.7050486 8.852904 -14.759823 -1.2562344 7.5058737 -3.112608 -30.711304 6.9980316 -2.463728 0.1383743 17.134602 6.7857523 8.220638 -12.644224 -12.283357 5.7291565 -4.561334 -5.0520597 11.082882 -4.3251715 23.698717 14.542702 -17.114088 -7.385809 5.0723257 15.677274 8.344321 1.0677973 -2.5983531 -5.0112357 5.603583 11.38805 -1.4336828 4.5209947 -1.1932515 -0.8448824 -16.331617 -9.176161 3.431614 -12.599695 -17.14927 9.519894 3.5380018 2.9020495 11.030693 5.9386125 1.0951362 3.6126666 -1.7140486 -3.2877772 9.398371 -6.1608744 0.22166319 2.640316 0.6089242 -11.253849 4.663863 16.631104 -0.05623821 2.3477652 3.932658 -6.406935 9.743007 7.3301206 -1.1975338 7.999408 -1.8985023 -6.5577407 0.8883117 2.5674098 -0.4293577 6.5956173 0.6508002 -8.61541 2.1487994 -13.922178 -5.4951425 1.9625744 -8.950128 -10.942007 2.3125885 -2.852324 7.6437235 -6.113159 10.336011 14.588188 6.9930544 -6.2691836 -2.6339889 -0.111279 4.3711963 -1.8265182 -7.057108 -10.569302 -3.7181983 -5.7554812 -9.691127 1.5320733 2.421671 -5.7785335 4.6255527 -0.11389245 -5.2490873 -10.6060095 5.49702 7.1898804 -1.2351583 5.236895 2.2807038 4.9489555 6.5790954 -12.229199 1.9192151 -3.6191733 -7.6571302 -6.4250393 -11.108083 0.9803156 -11.242591 1.3738282 2.2176325 0.12287186 2.9862344 4.4449725 7.3102546 -6.6264205 0.550961 13.610507 12.003312 -2.8153439 6.9443455 6.7336364 3.7167888 -1.2793986 -18.72599 -7.523226 -6.902893 12.74561 9.66715 -13.589907 -4.0661726 -0.38332438 11.933144 4.4835663 0.29572517 -2.4287462 21.54467 -4.748265 -0.9750723 -18.337564 4.6066513 -5.782265 1.8644313 9.5477495	Rifamycin SV(1-) is a phenolate anion obtained by deprotonation of the 5-hydroxy group of rifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a rifamycin SV.
811	-0.163788 1.7533451 -0.39056796 -1.5233934 -1.8176804 -3.1280053 -0.32892185 1.5041516 -1.3514204 2.4749086 -0.26950258 -2.1801357 0.88851553 -0.39453566 -0.29296458 -0.5832976 2.2552097 -0.6798274 -2.8373792 1.9627693 -1.0996621 -3.5273385 -1.6928297 -4.337069 -1.2932992 0.053525284 1.3248264 2.9572868 -0.96750826 -2.498854 -1.4979516 -1.0608847 0.58406264 2.0787773 1.1326253 2.3660483 -0.75692725 3.615967 0.8640862 3.5048475 -1.9719015 0.8769912 0.96538574 0.35531282 -2.08879 0.29229861 0.011908017 -0.17357181 -1.1751934 1.6273861 2.616868 0.50002587 1.1862762 2.3468688 1.9511707 0.8674468 -0.066404894 0.60657746 1.0216875 -0.62824756 0.20117027 -2.3654752 0.09351328 2.7485788 -1.8838536 2.0781782 1.1863632 -0.0030875802 1.9857285 0.60221165 2.6507447 2.8321462 -2.346316 -0.23950158 -0.97003883 -1.914314 -3.6720018 0.6940099 0.9497912 1.7461517 -2.319146 -2.330778 -0.6189815 2.016108 2.09558 -1.9177238 -1.5801032 1.4130574 1.3572841 0.08519997 -0.49714404 1.1893969 1.0224798 2.8510208 -0.8327552 -0.23248488 0.8861739 -2.720314 -1.4635961 -0.64356995 1.9799523 -1.1835666 -3.1791422 -2.292536 -1.3924243 -0.44426948 -2.7332478 -0.21186599 0.34288475 2.1374464 0.2770443 -0.98561573 -2.6615508 0.053714454 -0.39477453 -0.8486745 0.9727478 1.7486535 0.5910701 2.1765308 0.48949596 -0.094276056 -0.92321885 -1.9050605 -0.050744385 -1.7962406 2.5341756 2.6219926 -1.5488069 0.43144858 1.5487984 -0.16538972 -3.7112005 1.9593849 3.0763862 0.7872762 -0.58049285 0.18332186 6.1789436 0.51268405 -1.3485217 -0.2758095 -0.81535804 2.966121 3.534425 -5.077302 -1.2046767 1.3956623 -1.5582619 1.6562351 -0.15289336 -0.7701975 -2.8396814 0.91942763 1.5659128 0.7124727 3.426023 2.5827823 3.2717977 -0.8632376 -4.2689476 1.3416378 0.30809242 -2.4381986 -0.98662066 -2.2861278 4.1945386 2.5076325 -2.0770311 0.9035157 -0.58711106 1.0529236 2.105123 0.5002323 0.16357784 -0.09571352 4.4556627 2.6099882 -1.0362451 -1.7599113 2.9480937 -1.6405907 -3.2629597 0.16927138 2.7839186 0.6399563 -4.392638 -0.22543596 1.0451617 1.0204649 3.5844808 2.6821518 1.7064763 -0.9017855 -1.7364312 0.49034756 3.755482 1.4598017 1.3750234 -0.5602142 -3.969251 -0.71566725 0.79423547 2.3716109 -1.7959472 -1.865036 2.206505 -0.15080483 1.8721272 1.9846106 0.6397792 1.293076 0.3268997 -2.1760986 3.4970803 -0.4735317 -2.8068633 -2.7440724 3.7515345 0.12929851 -0.49271888 3.9198947 -2.7940977 3.1828504 -4.559191 1.13735 -1.2994667 3.348922 -2.0644364 1.0122176 0.63685215 1.0988797 -1.3233839 -1.7592804 0.5568827 0.65445215 1.6705846 -0.4717154 -2.900571 -1.3007673 0.76965356 0.77004266 -0.97365266 -0.3423526 0.4043175 -2.7811592 -0.60761964 -0.22396182 -2.1390178 -0.6383272 3.1375046 1.323978 -1.866046 0.6163804 -0.053629503 -0.38137373 2.821636 -1.7466941 0.21145524 -1.3172364 0.048796523 -3.6177177 -0.1454899 -2.2265315 -1.7743864 0.76894975 1.9000157 -0.57783604 0.80678684 -1.6835479 -2.4899545 1.2898628 2.122486 2.8913994 0.92793447 -0.54524076 -2.0396097 -0.46638355 -1.5233786 -1.0187289 -3.6990142 0.610167 0.99442804 -0.88118887 -0.15780652 -1.6995864 0.6136679 -0.62036884 1.6045436 -0.061521597 4.1407466 -1.4894418 1.844945 -0.6118641 -0.5472026 -2.650399 1.3861928 -0.4440472 3.0172915 2.7629673	Itaconic acid is a dicarboxylic acid that is methacrylic acid in which one of the methyl hydrogens is substituted by a carboxylic acid group. It has a role as a fungal metabolite and a human metabolite. It is a dicarboxylic acid and an olefinic compound. It derives from a succinic acid. It is a conjugate acid of an itaconate(2-).
44560848	-0.22909012 5.2757993 -0.25507239 -4.7301216 1.5459356 -7.3835115 -6.4761777 4.4071994 -6.5458555 4.2087364 6.760227 -5.8993807 3.516659 4.5766673 3.663001 -3.590475 2.8256462 2.8552272 -7.520832 3.28901 -4.3768387 -2.6603906 -0.31085214 -8.707897 0.24626902 0.86373615 1.4114197 8.550732 -3.740123 -4.761914 -2.413077 -3.1543531 1.8102776 2.2184813 1.4519813 4.517298 3.5372064 3.7402654 -0.4587024 2.3697925 -2.2197566 -0.11772778 3.2320094 -3.965644 -4.742878 -1.2764581 5.804659 -1.9073467 -2.3618398 2.7648296 6.629809 2.2604506 2.530238 3.0800638 -2.596747 -2.1300821 -3.5746148 -4.3211637 -2.1160395 -0.010672618 -1.6232797 -1.5884479 -0.75876385 3.3823981 0.53264564 2.2311852 -1.5608405 -0.9209157 1.0486214 -0.13835981 1.2362195 2.9299452 -2.742343 2.2586749 -2.1330528 -2.2059658 -4.665759 6.4068832 4.9458084 5.983173 1.3985503 -3.1228395 1.5814447 0.6644308 -1.9032573 -1.4491582 0.8920001 -2.092809 7.50627 -3.2619712 0.15478633 -3.8428805 2.3879359 0.63492477 0.060507625 -0.7950681 0.14769258 -0.19285867 -6.7021813 0.5354877 -0.82524616 -1.9330893 -5.044907 -3.2377381 0.918377 2.8055103 0.42083833 -5.2149053 3.6186318 1.4198606 -2.7438881 -3.4566326 -7.183449 -2.92673 4.0920396 -2.8823671 3.6789591 2.389103 1.0334572 6.8604727 3.652011 -0.50351745 -3.4209156 -1.4714178 8.309395 -9.294344 3.7009928 7.7485766 0.03139565 2.0631063 6.471993 -0.9936381 -6.315568 0.33712053 5.82229 1.949221 -2.269996 -4.863393 4.336769 4.429639 -2.1963372 1.7958894 0.8027029 4.6458964 9.771625 -9.848381 -1.7021202 2.5107026 -7.1471496 2.0877442 7.8430977 -5.1651206 -11.587157 1.9531679 -2.548451 1.1779721 2.1988049 1.7554128 4.9517965 -7.4152393 -4.635018 0.9819986 -1.7946292 -4.2108827 7.072998 -1.1061889 8.004291 5.01084 -3.3626747 -1.4695324 0.17974457 1.3249412 4.929388 0.81645656 1.920188 -3.052998 7.2777376 -0.6453789 -8.071845 -2.242981 8.161591 -0.64712137 -7.247676 -1.3984011 5.330709 1.8247961 -7.132 1.3556478 -2.1664183 2.135174 7.222787 1.4248856 -0.28115332 -2.9018805 -4.1771417 -0.14288819 5.178007 1.9545768 0.99224997 -0.3719653 -0.8964189 -7.7572207 2.5581872 2.2846541 1.0866219 -1.8096838 0.6991687 -2.1304727 6.551666 2.1079724 -1.529942 6.4187236 3.6457398 -2.3010101 4.4775286 -0.76668745 -3.54619 -0.38248768 1.7735882 -4.3911433 1.3477418 -3.3438115 -7.746037 -0.97399575 -9.6361685 2.7595057 3.733261 -0.43055487 -1.5242488 -1.4679898 2.971463 7.7017145 0.8865895 -3.506331 -2.0388694 -0.27239066 -0.21920678 -0.530029 -0.4954439 -2.1360903 -0.67510694 -3.2653217 -1.6295861 -0.47578695 -0.087929025 -1.649776 0.9634675 -0.22158541 -4.58282 5.1893134 3.260157 5.738553 1.3294147 -0.74790084 -2.981939 -1.408264 6.224703 -4.0099382 -2.0949798 -6.7575574 0.07943387 -5.0371885 -5.992484 1.5960293 -4.418361 -0.31669432 -0.14772838 -0.4160647 2.3906057 2.2379236 -0.31420833 -1.8009157 1.8510294 7.075728 6.54687 0.13930388 2.022541 5.107415 1.0888827 -1.184957 -7.3235636 -4.2089667 -4.189595 4.982997 4.5917463 -0.67408735 4.996543 -1.8361933 6.104181 1.936197 2.7970119 2.3370874 4.920681 -0.9604819 2.5095687 -3.5375936 3.5918036 0.04720416 1.5488794 4.573361	1-(4-hydroxyphenyl)-7-phenyl-(6E)-hept-6-en-3-one is a diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at position 1 and a phenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a ketone and a member of phenols.
5281066	3.9192233 11.007981 -5.20971 -6.447043 -4.4527984 -12.796109 -12.448765 3.724985 -6.3033023 5.123478 11.761247 -9.975417 3.560603 11.173697 4.311772 -1.8888429 10.0097065 2.117912 -12.130629 10.624668 -8.113513 -3.3250594 -4.7752743 -13.3283205 -4.4035416 -0.04984784 1.4592161 19.054314 -5.2149134 -8.664754 -1.7939813 -1.2578198 3.7961602 8.752896 8.223003 7.026391 5.9263873 5.202976 0.9506657 2.9592817 -5.903452 3.0289607 4.7454166 -5.0531754 -4.199447 -1.8235387 7.5365734 -7.334523 -3.20171 1.7673277 8.2842455 0.08383235 0.66405773 4.328572 -3.0281835 2.3781579 -4.4974594 1.0640783 -3.9082608 -2.4140263 1.5955182 -2.2780266 -2.2818387 5.9812393 -4.9026294 3.4404356 0.1945036 4.5281124 1.5671743 0.31143373 4.136112 6.322548 -5.6518145 -4.341581 -0.9223205 -4.6308985 -10.34804 12.964303 12.265364 13.395419 -2.7873743 -7.4262853 -1.0385395 9.069945 1.4269803 -7.269614 -5.4553947 -5.1984196 15.335062 -7.2127843 -0.7838157 -7.8289003 -1.258119 3.4541085 -3.3641343 4.581553 -4.498514 -3.9811943 -10.743828 0.46939176 0.41308737 -11.249346 -10.168203 -5.418124 4.4715343 2.8115566 -3.9543557 -5.8604527 -1.4891658 5.2298117 -1.9130166 -4.449672 -7.3011093 -7.5498915 12.658949 -7.458854 -0.6843113 8.496217 6.4564476 11.871102 4.2336106 -1.5725982 -2.5346797 -1.8289098 12.299852 -11.219465 12.799093 11.210982 -3.6710804 5.659698 5.098585 -0.23169792 -18.173199 5.087585 13.294864 5.3911567 1.1109452 -4.0750628 10.9646015 10.781568 -2.3474307 1.2971858 0.10334714 8.224961 8.702122 -13.680801 -9.9122925 6.7127357 -5.778992 2.3088026 4.2402425 -7.945267 -14.035402 2.790505 0.47838792 -3.0920265 5.386199 3.0854328 7.28643 -10.234293 -7.571862 1.3577536 -6.7325473 -5.2156854 0.6610686 -8.068222 14.854649 8.625742 -3.710912 -3.7916822 -3.5983293 2.9454238 6.9836907 1.5950785 -0.5814744 -2.6023204 4.6970606 4.3690567 -7.217077 0.9067659 10.978658 -4.660757 -11.827731 -1.4311395 8.347448 -0.23256183 -10.070658 4.864189 -5.871151 2.5534675 14.25645 1.6702489 6.2902913 -4.2091484 -5.2500157 1.193235 11.364553 -2.9081016 2.0880246 0.9406588 4.3713236 -6.5655146 4.29534 5.542729 0.9273534 3.5985036 6.3600388 -5.966503 7.3312235 3.472639 -0.31532612 8.170966 4.949948 1.3793559 12.222963 0.69595027 -1.525453 -5.353761 -1.0016718 -0.52920395 6.284179 -5.701451 -11.819194 -0.47460824 -8.870348 2.0526555 2.7138226 -0.06202939 1.3849247 -1.2616944 2.5402367 7.6344056 3.1580634 -3.6747384 -0.8245107 -0.43657386 -1.069697 -1.0158724 -4.2943673 -4.475343 -4.5045643 -10.309608 -10.169504 1.8212333 -3.236158 -4.300193 3.9163346 2.6530838 -7.4079556 -0.466199 7.842255 8.663344 4.779563 -0.8789352 -5.509174 -0.7385721 11.15497 -6.867699 1.6207187 -10.024022 -4.1793494 -5.2890086 -8.583329 1.7865185 -13.116016 -1.5964217 3.6980848 -0.25749746 3.115628 2.2894936 0.20411251 -1.6013532 3.52596 16.291645 9.368351 -3.4805725 -0.3361123 1.8504237 -8.182254 -5.464409 -16.622046 -1.3451014 -3.7697368 6.2923045 1.332073 -5.934414 2.2001858 -2.234158 5.7778716 1.5719093 4.2441936 -2.3724537 7.8366494 -4.2961307 -0.7947422 -9.942715 2.2273283 -0.803926 3.690061 9.036539	Azatadine maleate is the dimaleate salt of azatadine. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains an azatadine.
10221549	-3.0156384 5.680421 3.5641904 -0.6514531 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.5404036 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.548972 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112024 -0.076742254 -5.898839 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913382 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.55779505 -12.216718 -0.6363133 7.9330125 3.096451 -1.5401484 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.3164284 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.3575335 0.092229664 4.7523613 -11.119013 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366776 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.02425 1.6792965 -8.6778755 0.43218178 0.8979102 -3.1821642 2.6438665 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067774 4.6267266 11.323122 4.1730094 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.3243895 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.88192946 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949246 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.370692 4.993473 -5.5491195 15.249858 -1.4909297 3.4862492 -13.641369 -1.9073099 -2.9195173 7.5373664 3.6764083	Beta-D-GlcpNAc-(1->2)-D-Manp is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and D-mannopyranose residues joined in sequence by a (1->2) glycosidic bond. It is a glycosylmannose derivative, an amino disaccharide and a member of acetamides.
94216	1.0138234 2.7931848 0.059726924 -3.7913406 0.9951182 -3.6817122 -1.0059658 3.2332368 -3.4812367 1.8958366 2.3797069 -6.186533 -0.18781966 -1.5841702 -1.0515828 -2.2392972 -0.7223556 1.6526289 -5.8251615 0.9241151 -3.8882039 -3.4727259 0.59708667 -7.430389 -1.3874015 3.041186 0.86907154 4.4952607 -3.3513927 -3.9026988 0.34784347 -2.8639002 -0.98850834 4.3053665 3.392058 4.154144 -2.536584 7.5001116 -1.4039522 4.7870297 -2.360448 -3.2171185 -0.43164268 -0.9312545 -6.118383 0.21799004 -1.2579012 1.9224495 0.05337025 4.736433 3.5302649 2.671213 2.8193724 3.3165011 2.237933 -3.178978 1.8984697 -0.267569 0.4190198 -2.382445 -0.32192248 -7.0176187 2.5550954 7.221461 2.4199448 0.5198682 0.62333983 -0.9926316 1.368942 -0.43849093 0.51842123 -0.1276295 -3.2317486 3.2292552 -1.4943178 0.10219474 -0.6727793 3.2298648 1.0390254 1.3387449 -4.320336 -1.6521175 0.35636768 4.2291813 1.8021464 -2.1059387 1.8243229 2.0684474 6.740877 -2.3526237 0.88547385 3.2330904 2.0243359 -0.059900224 0.7393604 0.543051 0.024917513 -0.6821905 2.0552912 2.916732 2.97477 2.054617 -3.4393687 -1.8477136 -3.8415937 2.5540538 -0.9154896 1.9950337 0.6119026 4.982811 -3.026095 1.8442208 -4.954118 -1.1964895 0.6190876 -1.1315725 -0.30271298 3.4468026 3.05987 4.8524427 5.2600813 2.3942683 -4.2338653 -1.0084146 1.1265491 -6.1020956 4.272676 6.340567 -0.891834 2.433427 6.4837523 -2.7022457 -3.3436217 2.5829504 3.9103708 -1.9593143 1.4227778 1.8320234 8.928281 -0.5643149 -4.290204 0.030727088 -0.58006936 3.3532393 6.5741167 -8.487417 -2.5907526 5.1700516 -3.7630124 1.6775761 1.3945673 -0.6204106 -5.0572114 2.1217678 -2.2313805 1.8068346 4.572588 5.907774 7.7437344 -0.37662902 -6.064797 1.1281114 -2.7441096 -4.2754154 3.5804663 -0.57827914 5.2944317 4.238944 -2.840521 3.6666687 1.8729397 5.620938 0.4300262 0.835088 -1.6166158 0.16093639 8.102282 4.00788 -6.473597 -7.8908863 1.1711334 -0.14416687 -3.8694186 1.2416475 4.59889 2.7051492 -2.4127302 0.6642653 3.6213417 5.154552 2.4688492 7.3183136 -1.4778131 -0.2661522 -0.45547953 1.2076392 1.6963869 3.4997098 2.7269201 0.23898444 -3.79975 -0.49328318 1.6460027 2.7684515 0.750159 -3.8626776 0.81548136 -0.0588556 1.1418288 1.597253 -1.0025333 0.0547864 2.5376127 -4.4304233 0.740063 -0.7552371 -4.502098 -1.8394749 4.701078 -2.597328 -2.1764116 3.8173702 -2.4832964 3.688775 -10.342944 0.98343986 -3.1255016 1.8711259 -3.9280434 3.90405 0.46967968 1.466556 -2.9766326 -2.9773898 1.3742417 0.11027825 6.055765 0.27047157 -3.2393847 -0.24520901 -0.36765596 -1.0908737 1.8056462 -1.0545303 3.3711865 0.8277702 0.6638448 -1.3584077 -3.3071733 2.7168097 4.449522 0.303073 -1.4191247 1.9320037 -0.09693076 -1.8159735 4.4604607 -3.5541086 -3.304892 -1.6924353 1.2728362 -3.8424158 -0.3258365 -2.5062475 2.6249669 1.0350454 1.1866904 -3.9107275 4.5389113 -2.0178874 -1.8993113 -2.0697277 0.7024523 1.7919452 1.7744501 4.9671474 -2.6532636 -2.5557876 2.8893478 -2.4097002 -3.881723 -0.09006935 -0.17627767 -0.76448464 4.9868517 1.3098358 0.94220334 -0.3622823 3.5319154 1.7148435 5.0750203 0.654679 4.3174105 -1.9371578 0.6685852 -6.5034275 2.142327 -0.21605405 3.021393 3.7103837	3-hydroxylauric acid is a medium-chain fatty acid that is the 3-hydroxylated derivative of lauric acid; associated with fatty acid metabolic disorders. It is a medium-chain fatty acid and a 3-hydroxy fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 3-hydroxylaurate.
643976	1.4413457 15.359753 -4.198095 -4.391619 -2.6226466 -7.887942 -8.0897455 7.3863235 1.3843421 2.7578204 10.987617 -14.040287 -0.7045657 18.368593 1.6779548 -3.1919951 3.0587013 0.9365267 -20.798004 7.516673 -8.564098 -8.056534 -5.005254 -6.4659343 -6.74055 1.8787575 -0.04992623 8.607327 -4.036991 -10.179668 1.3073145 -0.97410464 2.3095634 10.335882 7.377171 8.865836 0.82341194 5.286124 -4.0760508 -1.4827932 -1.6112326 2.6280754 -1.6474738 -7.9911714 -6.642555 2.2916424 8.062408 0.046245735 0.9975986 4.817338 9.84908 -0.76659685 3.2072527 7.455542 2.9078436 -3.097391 1.0731957 -4.191968 -6.5732846 -3.5035696 -1.9363109 -4.9113283 4.9200516 6.7633686 -4.712522 -1.518359 1.7729965 4.4822245 -1.102885 2.664888 3.423937 4.1280575 -7.5423126 -1.6433855 -4.0384026 1.4746685 -7.164193 8.258948 8.61461 8.789983 -1.3998216 -7.550718 4.8467326 3.8192744 -3.1985276 -1.7302719 6.5398054 4.2067246 11.174944 -7.3455086 -5.498316 -5.960474 2.0883794 -0.7128339 0.32875675 8.361101 3.4903243 0.88254935 -2.2025642 3.5435688 0.5043817 -4.50345 -10.851506 -4.080415 4.267181 -4.8867593 0.13026279 1.9051682 0.29716873 5.2723966 -5.416093 -6.3156886 -6.55688 -4.4925604 11.108506 -3.9105945 0.66310513 1.7584343 4.818366 8.799474 6.925884 0.9686723 -16.144884 -2.0656948 7.4540496 -6.7029223 13.71996 9.019287 -1.833102 6.578987 7.941498 3.341015 -13.437666 3.6114414 17.071066 -0.015585601 3.9707425 -0.15903175 12.618854 10.109292 -3.200512 -4.8228292 -4.024585 7.8484735 13.725786 -8.694541 -3.883715 9.548125 -8.561849 0.9728672 8.587043 0.8848216 -21.858692 1.4600227 -1.4741066 0.012320101 10.116671 7.700465 5.2507315 -9.835213 -3.2421777 -0.20128468 -13.181822 -5.1725907 6.636671 -7.2431154 14.2076645 3.7542243 -1.8327246 1.3734769 0.85253084 1.9744221 9.255631 -6.0322194 -0.695473 -1.9253033 11.677529 6.5627556 0.6808387 0.034722373 1.0262911 -2.3428469 -5.135674 0.65047634 7.0377975 -2.417471 -1.0866103 4.758607 2.085335 -0.16936406 8.945405 4.989647 -0.78419894 -5.2751813 -2.7177002 1.6725955 -1.0839432 -3.2488363 -3.8704257 -3.523966 0.82817966 -4.5828133 3.7855287 3.9953175 3.442055 4.988465 -1.4837244 -4.4921193 9.253627 3.450308 5.061621 6.645956 3.437109 9.028603 3.0404367 4.6969166 -0.6499655 8.793656 2.4361994 -3.7368712 -1.9157113 -12.888365 -5.846445 0.20705634 -11.822983 -3.7160757 4.2411304 -5.6669955 -1.0841336 -3.930518 0.5392744 9.694878 -0.656264 -2.3402455 -0.9815983 -4.132608 3.580296 1.539643 1.4918642 -2.4323633 2.6115115 -9.255181 -4.741446 -3.3637185 6.7750735 -0.56432265 2.0941176 1.030198 -1.0075865 3.4109926 6.8384347 4.714255 6.08023 3.807623 -3.9526048 -0.3225731 2.6979024 -6.573967 -1.5858375 -4.38391 2.597987 -4.5796757 -6.9212127 5.8335633 -5.011504 2.5272892 1.0593145 -2.2711139 1.8231416 -0.34432158 4.186264 0.9883851 -1.8457875 1.117482 14.268968 3.0515974 3.6613638 -3.8398778 1.0195224 -0.9629807 -1.838592 -5.973039 -3.196681 6.069707 9.09387 -4.186737 -0.6369025 0.71521145 7.2512307 -0.5959678 0.7970475 -2.1337504 11.719895 -11.206255 -0.23037452 -7.5198545 -3.9205315 4.183279 1.2699224 4.251607	FMN is a flavin mononucleotide that is riboflavin (vitamin B2) in which the primary hydroxy group has been converted to its dihydrogen phosphate ester. It has a role as a coenzyme, a bacterial metabolite, a human metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a FMN(3-).
6993105	-4.264965 3.708416 -0.48115402 -5.0157084 2.780248 -7.9143114 -5.1038322 4.105339 -2.2761831 -0.493831 2.862452 -6.3352814 3.8782883 3.4946513 1.4413067 -1.5181928 -2.617835 2.3573825 -10.115466 5.1201153 -7.726193 -2.4583645 -3.2506547 -5.0890446 -2.7086165 2.5376449 -0.40990183 3.1761103 -4.894983 -5.1589084 0.4239353 -2.2750115 3.6596522 2.2808092 0.79800385 2.5254989 2.4620278 2.9884565 2.3561113 4.8402085 -2.725933 -1.8262072 -2.0024757 -0.70233047 -7.1337805 -1.2263942 2.8253834 0.78832746 -2.0691037 3.1823673 3.9656513 1.4809484 2.2928066 3.1946764 2.626943 -2.346393 1.5496663 -1.4087682 -4.0916147 -2.5959258 -3.731277 -3.4078655 5.503731 3.774177 -5.14428 3.0864592 0.6384902 1.2091367 0.1279034 0.6339098 -0.67900133 6.0622725 -4.619284 -2.642856 -3.8548336 2.971822 -5.2867346 -1.3351814 2.2413917 7.966592 -1.5405618 -0.3671803 1.83997 4.536754 1.0297976 -0.60767114 5.879012 2.6954021 3.8372445 0.11888087 -4.0865335 -1.0363818 -2.117272 0.8962942 -1.3426619 1.1924219 -0.8208201 1.8223348 -6.9457035 -1.0954729 -0.17194188 1.967799 -3.9964914 -5.1072845 2.2239091 -4.5890684 2.2701414 -1.7798724 -1.0615718 3.8324685 -1.5943 -7.3268766 -3.5465639 -0.2846454 3.4832375 -2.7443817 6.0603933 4.4011445 5.925321 5.087073 2.4693387 -1.425045 -7.834476 0.18949822 6.188628 -5.525351 8.6469 7.550395 3.715373 1.3848276 9.2387905 1.5403316 -6.964905 3.8753211 9.429827 1.7698445 -1.3138567 -5.886925 10.447427 4.8532133 0.09557772 -1.0326477 3.800589 7.172116 9.240464 -10.696327 0.3508677 2.7989395 -9.33211 1.6693636 4.9909525 1.5553963 -10.737586 -0.8903191 -1.051391 -0.5961249 7.6582355 1.8045815 4.497388 -5.455456 -3.1088595 3.369796 -4.6958556 -6.1287675 2.9468296 -10.941832 9.19705 1.8086952 -1.2056195 -0.8479347 -5.0295734 0.45541123 5.3002057 -2.2885273 1.5107777 -4.2445765 7.809017 4.13035 -4.6969028 -7.8464127 6.504588 -3.1768806 -3.6535137 -0.78065777 10.390796 -0.92715585 -5.367569 2.7740529 1.3649659 2.3867137 14.6627445 5.7145596 0.975978 -5.179717 -4.6184454 0.3962017 0.12508427 -1.0613364 -0.027041055 -5.464418 0.77939117 -8.361307 3.6076639 1.1406009 -2.185093 3.138225 4.0731525 2.3208315 7.9665937 6.876848 3.1168706 5.3005958 3.0050554 3.650864 5.130081 3.6398864 -5.1206284 4.1293654 1.2203041 -0.59821075 1.1762832 -4.912312 -6.0583367 -0.10048249 -8.892022 -0.5215347 -0.062179446 -3.3107936 -2.0171163 -0.4760895 -3.661748 5.5544643 -2.6717694 -4.0327024 2.9201555 2.9582565 2.426331 1.1006788 2.1964617 2.3460884 3.685421 -2.9827983 -4.0857573 -1.1674588 3.5659056 -4.328864 2.0933936 0.51433456 -3.5305226 2.3156786 5.673802 4.7249303 -0.0036184527 3.0515828 -6.420609 2.9677367 6.9623256 -8.693657 1.5901595 -1.4511415 -1.1650355 -3.6726356 -2.5598571 1.8299226 -2.3325734 -0.45166343 2.2394457 2.296001 4.7951903 -0.51836866 -1.6465876 1.5595087 2.3106735 7.6156397 9.646742 -6.4097147 3.1163187 1.6651136 -4.6118293 -2.983364 -2.4014065 -3.909348 -3.7947085 5.306181 7.435594 -5.081732 1.6204383 0.01838496 2.5086906 -4.3557425 9.445278 0.5208447 3.1547668 -4.2977 -1.8203425 -2.5168343 0.39293414 0.4061447 3.7422132 1.6878941	His-His is a dipeptide formed from two L-histidine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-histidine.
6441679	4.429838 7.63072 0.9827406 -5.42247 -1.2536643 -5.2935643 -5.7762413 2.2295878 -8.558455 6.01128 10.220623 -5.8451505 4.695752 2.1612914 1.6391361 -4.445935 4.396073 5.857031 -11.095913 2.785791 -1.3046407 -2.184485 0.27986842 -8.328894 -4.973775 3.9702802 2.6861014 10.19169 -4.4910755 -6.1746445 -0.5561603 -3.8841746 -2.740757 4.444289 11.3766165 6.298074 -0.7302135 7.4698277 0.69071424 4.313046 0.95775163 -6.135135 -1.199217 -1.7400246 -7.450333 2.9077816 -1.2111099 1.753037 -2.3870447 2.416517 7.1319933 4.792289 5.19471 5.4314256 1.3345586 -4.8096437 -2.1008136 0.12309234 1.7009645 -3.9645393 0.45438242 -7.44284 -1.176353 10.15996 3.0190034 1.1701491 2.0561428 -0.5130007 5.194218 -7.883889 5.0979714 -1.1611218 -4.487977 1.8360401 -1.4395317 1.5353739 -4.232836 7.48167 3.1955352 2.5239205 -3.1714883 0.40154034 1.4079418 9.170815 1.9031196 -0.55262005 -1.971042 -0.17395236 9.793251 -6.37947 2.949008 3.4291916 7.2083406 -1.4306206 -2.026701 -0.21424578 -0.3645161 -0.21502939 1.6126417 3.6841173 4.0570917 0.7857871 -5.10699 -1.630121 -6.779145 5.865576 -0.71816283 0.6716519 3.8733702 6.419951 -4.2619905 1.423476 -10.006944 -4.5057926 -1.7012435 1.4838296 -6.3497095 6.33641 5.073949 8.023737 11.397967 -0.24045114 2.2086115 0.76337296 7.5017996 -16.209986 8.244172 10.774638 -2.756591 8.06755 8.244303 -6.6395745 -4.3153057 2.7880528 7.085866 -3.5404394 2.8247066 0.5592572 11.180486 3.535443 -2.8582857 1.0208342 2.9320376 4.239595 8.388689 -13.971523 -4.4067407 8.107185 -6.5301123 -1.4162754 -0.9842943 -2.082307 -8.911381 2.8454795 -0.8217254 0.34946617 0.57354563 8.710286 13.029744 -2.0620706 -9.587153 5.71768 -1.717636 -4.8849845 7.9136796 0.7056327 3.2393258 9.651239 -2.9704359 4.8377714 1.2424793 7.8291664 -0.9054836 3.2526147 -1.3748484 2.2014863 11.667179 2.2908864 -5.9898534 -4.295494 1.7008393 1.5598193 -5.5805497 -0.8842239 6.3078527 3.1448927 -5.12825 -0.79879296 2.564853 5.688857 2.8371325 10.563309 1.441006 -2.5116365 2.4213936 4.6956935 6.182828 3.4057918 5.7721186 2.7309713 -0.72513163 1.8884736 1.5620443 0.5949094 1.9403406 -5.077132 1.1498 -4.8397717 2.9137483 -1.9452846 -2.9739528 2.9708767 6.668524 -7.9037104 4.5829 -3.9469743 -0.3329357 -6.004161 6.471022 -2.7766242 -2.9074104 8.554475 -5.506555 3.7790964 -13.892051 3.9693859 -6.391702 -0.5986433 -3.8718383 4.794119 3.8956618 2.1819777 -0.17527989 -4.9954476 2.3074143 -0.36990318 7.7078886 -2.9059548 -6.473014 -6.224752 -2.9505188 -1.8600376 1.2688053 -2.8322923 -0.17549977 4.2311444 -1.0763557 -0.25451326 -3.9411745 8.967408 6.595097 1.1084485 -1.1566296 1.0487278 3.2603612 -4.2776766 8.353968 -2.4203923 -8.177123 -5.4726396 3.745107 -5.4026604 -3.1568408 -3.7646284 2.0780356 2.1766288 6.3924704 -3.7439604 6.6781154 -2.221326 -5.165013 -2.342318 1.7784156 2.5340688 -1.7852246 10.940832 -1.5354711 1.5531094 5.8006115 -4.4273953 -6.935168 5.550969 -3.1902084 1.0049092 6.2252197 6.4844756 1.1508832 -3.4288511 6.2871094 6.6106906 5.0308785 2.3126378 3.653293 -0.36381218 3.2177691 -1.2458873 1.960189 1.3618056 2.6159952 2.541644	Colnelenic acid is a long-chain, divinyl ether fatty acid composed of 8-nonenoic acid in which the E-hydrogen at position 9 is substituted by a (1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy group. It is a straight-chain fatty acid, a long-chain fatty acid and a divinyl ether fatty acid. It is a conjugate acid of a colnelenate.
10932172	0.5431054 2.044107 0.17528659 -3.8464859 0.83614 -2.703272 -1.0021266 3.281902 -2.8154423 1.7449261 2.1294599 -3.7014859 1.2263871 -2.8513875 -0.81017876 -3.2220895 0.6039764 0.9321803 -4.5986104 1.393515 -3.1621103 -3.844874 -0.5419959 -6.200876 -0.6756645 2.988407 2.2356925 2.7142086 -3.0035048 -4.7154284 -0.52093256 -2.693429 0.40945294 4.316997 1.8452739 3.643714 -0.9296086 6.388443 0.1937008 5.30143 -2.4878352 -2.0225787 0.09297873 -0.95736444 -5.385799 0.4437457 -0.5071871 1.1669108 -0.7002293 3.386995 3.1777577 1.9113284 2.4702926 3.703231 2.1936677 -1.8727767 1.938098 -0.51615083 0.13269567 -2.0699098 0.022001207 -3.8053305 2.427434 4.555281 0.5989043 0.7985237 0.96009856 -0.30592573 1.4710871 0.13512024 0.83588386 0.8400196 -3.4461772 1.8214893 -1.3030461 -0.93436104 -1.454343 1.0878944 0.5147258 1.0815564 -3.2149496 -3.0155282 -1.087005 3.7446501 1.8777797 -1.3204954 -0.348105 1.944127 4.1741514 -1.9574494 0.49973208 2.7667062 1.5664116 2.0953298 0.72071177 0.15241778 1.3005261 -1.0502167 1.0043489 1.4972308 1.8317643 1.4686489 -2.8896258 -1.0269213 -2.6263769 1.272036 -0.8390266 -0.38591218 0.1960234 4.1014357 -2.8543591 0.9842707 -3.7160068 -0.7429329 0.27389443 -0.86279535 0.37244707 2.654073 0.87461114 3.9568415 3.748112 0.539039 -2.4332638 -0.9968474 1.4393286 -4.8789616 3.8882532 4.338117 0.105121516 3.1799254 5.0404043 -1.300995 -2.5418305 2.778125 3.5736387 -0.8361345 0.74493974 0.9342397 8.275157 0.84580505 -1.8160948 -0.32037163 0.23437794 3.3799944 4.8960414 -7.033484 -2.2237182 4.193677 -3.4700973 1.2345427 1.5490751 -0.6406962 -3.3926644 1.4849395 -1.719238 0.60888624 4.5225744 4.304545 6.339241 -1.4519323 -6.7231855 0.59337187 -2.8577323 -3.2478986 2.8271017 -2.1389246 4.396459 3.7394304 -3.915015 2.1739748 0.9523262 3.309194 0.95117307 1.3496566 -0.70190424 -0.37744725 6.4369144 4.0498967 -5.2270393 -5.4631586 2.3999763 -0.45469403 -3.0753942 2.248035 4.059276 2.3813221 -1.94331 0.4280753 1.3033209 3.6691725 2.716058 4.97884 -0.2666828 -0.8231919 -1.1472733 0.3881729 2.1075878 3.3285522 2.0423143 -0.45321172 -3.702135 -0.8610192 1.3853846 3.2147243 -1.4483814 -2.5235493 1.3953532 1.3913859 0.8850215 1.9844408 -0.8585323 0.47445202 1.9486089 -3.4513564 2.425546 -0.0022453368 -4.818573 -2.1046374 3.177491 -0.6489351 -1.0402292 4.0371304 -3.3606117 3.139237 -6.53777 1.1845059 -1.3811444 2.2776165 -3.705083 1.7479233 -0.22589186 0.46755907 -4.072879 -3.0520406 0.7729414 1.3392453 4.201379 0.18047538 -1.8154436 0.39878994 0.8525032 -0.23974705 0.38496628 -0.02723208 1.4327611 -1.2385736 1.2956342 -0.95311797 -2.6194832 2.0746653 4.7910843 0.2409337 -1.2009661 0.6739841 -0.5230475 -1.4280345 4.3624177 -2.2128422 -1.823832 -2.8171532 1.3126174 -4.243183 -1.1337645 -1.3448033 1.297857 0.43953463 1.036873 -1.3280787 3.860134 -2.1653805 -2.0678368 -0.5391179 2.9114225 2.5925705 1.5362923 1.9719652 -2.5173326 -1.1809151 0.88689536 -1.2450409 -3.4232957 0.69663334 0.5604887 -0.77502984 3.9808645 0.74294496 0.8944014 -0.18355389 3.4469476 0.4138825 6.216547 -0.79623497 3.846921 -0.39965406 0.39696157 -5.032335 2.0471702 0.17619157 3.3226867 3.0552013	N-heptanoylglycine is an N-acylglycine with an acyl group that is heptanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a heptanoic acid.
5158281	0.8982141 2.6913824 -1.446247 -3.0831225 -1.2900456 -2.1515136 -2.5716906 2.9634933 0.102874905 1.1008861 3.2036796 -3.733609 0.8852474 4.528938 1.2174805 -1.9015179 1.6041373 -0.7951918 -4.1842256 1.8138722 -1.9291732 -2.655173 -0.13715485 -3.200809 0.9009576 -0.29471707 0.4355836 3.5023386 -1.6415097 -3.8203123 -0.37896037 -1.5303094 1.3708705 3.1108763 0.25240043 3.4845538 1.058641 1.9345797 -0.3294428 1.5476661 -1.2185742 2.035471 2.294543 -3.4740808 -0.8166654 -0.12811491 3.5809233 -1.720883 -0.2057063 2.150415 4.0610447 -1.3452796 1.3438922 2.9106195 0.24744165 -0.83856416 -0.92519116 -3.5442166 -1.8951795 0.7282368 -0.18954408 -0.21981528 -1.2058989 -0.257489 -1.8568817 1.212144 0.048926637 1.7442701 -0.5043204 0.7622031 1.4282882 1.2169809 -1.739253 -1.9416345 -2.1071615 -0.6220219 -3.137767 1.1597033 4.134288 3.49468 0.8204017 -2.2312608 1.1439179 0.045658138 -0.61754155 -0.5176147 -0.5752722 0.1198729 2.0940607 -1.3278142 -2.1823673 -1.0441557 -0.37473533 1.1516211 -0.05023852 1.5589772 2.0981746 0.87920034 -3.3616297 0.008196488 -1.24384 -4.2745295 -2.7909634 -0.4970553 1.4220146 -0.2973374 -0.46448278 -4.035642 1.1456132 0.5252261 -1.1885315 -0.80137175 -1.8228076 -1.598536 3.076903 -1.0463082 3.1476529 0.03775738 0.36839616 2.4502907 1.6178939 -1.1396681 -1.7542582 -1.9848537 2.603017 -3.2607908 3.4083858 1.576586 0.52430433 0.7516489 3.0585575 1.111184 -4.6380105 0.8785927 2.613925 1.9078351 0.3200449 -1.0620168 2.8667748 4.1035447 -0.8740742 -1.2710786 -2.9275455 0.9295177 4.8313727 -4.221476 -0.5326115 1.5243403 -2.1117892 0.7576277 2.0628657 -1.7414441 -6.402057 0.090906754 0.22390789 -0.7655058 1.9072194 0.25150186 -0.14150128 -3.5068688 -1.4150068 -0.34598628 -2.323862 -1.0528116 2.554678 -2.8564012 3.6491168 2.8440435 -2.5384376 -0.28997287 0.15752466 -0.32782817 3.1804214 0.099823974 0.9876482 -1.7229685 2.398007 2.715038 -0.07414806 -0.17767385 4.150725 0.6728747 -2.5059087 -0.42840946 0.30368915 -0.8955616 -4.3403454 2.0546553 -0.7705422 1.2888707 3.2559628 0.35864896 -0.7739575 -0.6818228 -3.291294 -1.8434098 -0.17302872 -0.9253669 -0.6579187 -1.029028 -1.3217616 -3.2742424 -0.041310117 2.358715 -1.0197034 0.6429254 1.0743477 -1.6569855 3.7154262 2.7165143 -1.2858056 2.9396858 0.59804356 1.4927825 2.3548672 -0.0312768 -1.9015384 1.501822 0.48010665 -1.6685024 0.8851237 -2.7381728 -4.7745547 -0.4549177 -4.1819916 -0.46861768 3.8910015 -1.150827 -0.1824557 -2.7434564 1.8275088 6.0855064 -0.30505696 -2.2892776 -0.64662987 0.046260417 -0.703281 -0.32383305 1.0431626 0.12726337 1.1354996 -1.9020486 -1.7236571 0.33257225 -0.7552513 -2.6543574 2.5470226 1.9004884 -2.5119126 0.72416484 0.8325448 3.151811 1.7556385 -0.8906458 -2.1157205 0.20618984 1.5129951 -1.0412812 1.1390922 -4.0440216 0.37105542 -0.7399579 -2.4154723 1.5617077 -3.996531 0.4473719 -0.9580981 0.17487499 -0.27635095 1.8600177 1.3917044 -0.23654951 1.6658757 4.451296 3.4316137 -3.9695792 2.939641 2.8043828 -0.061125785 -0.34760118 -3.4726276 -2.8604238 -2.1642165 2.7085476 1.6966412 -2.0410285 1.7169496 0.11524437 2.0432053 -0.06343521 2.2571235 0.79970694 3.070984 -2.5875247 -0.12693022 -3.5132 0.28547734 0.97896546 -0.14275728 2.5036902	2,5-dimethylbenzoate is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 5. It derives from a benzoate. It is a conjugate base of a 2,5-dimethylbenzoic acid.
78243717	1.056602 6.458695 -2.536371 -3.8947597 -0.6636935 -6.9688807 -9.092763 4.074278 -3.8040113 4.0786047 6.460594 -5.5979657 1.5126544 6.402716 3.1205475 -0.7938698 5.634361 1.5380881 -8.955656 6.61801 -5.594265 -0.3529632 -2.8928266 -7.770448 -2.6336858 -2.464768 0.36921012 9.130418 -2.5241761 -4.7575207 -1.4620931 -0.8995031 2.338872 3.874677 3.8488631 2.3603547 5.598096 1.8805308 0.09992802 -0.8627082 -3.2765284 2.596557 4.025891 -1.3919374 -3.7241068 -1.4990078 6.476471 -4.467342 -1.3408931 1.6746838 7.6692433 -1.2073085 2.5789492 1.095448 -3.5872674 -1.5422025 -4.090931 -3.7309866 -5.32803 -0.8232967 1.308062 -0.8422476 -0.75568193 5.2254243 -2.9644141 2.012453 -1.801009 1.5828248 -0.426686 1.4705836 -0.79771066 3.9194832 -3.2392642 -0.0097801685 -2.391444 -1.3473496 -5.6767993 8.189637 6.6558576 7.492933 -0.7194633 -3.6709824 3.1298583 4.9840918 -2.204905 -4.572711 2.1727135 -3.9370017 10.034803 -4.7817893 -1.3149005 -6.225242 0.0334181 2.1650116 -2.2217767 2.7562494 -2.4770749 -2.3331711 -6.948452 -0.77865446 -1.3105607 -4.4298735 -5.989531 -2.6732416 6.2718024 1.7231748 -0.25257224 -4.86989 -2.0208268 3.6845098 -1.2428224 -3.3759332 -3.4231582 -2.928559 8.633007 -6.2344313 1.8977082 4.15767 4.4883127 5.7254205 1.1381558 -1.8725989 -5.60522 -1.0899913 8.073663 -7.5490212 7.62361 5.5238366 -0.061524823 1.7714823 4.9377894 -0.76000905 -10.528695 4.4588737 7.816855 2.492405 0.24594843 -5.179837 2.1696784 6.262972 -0.032329537 0.8479863 1.110229 4.755135 9.673457 -5.871068 -4.0725965 5.9374204 -5.18991 1.9226229 7.9071217 -3.8851125 -10.138458 1.2251071 -0.77168375 -1.2711341 3.695407 1.6437006 2.1295013 -7.5420866 -4.653516 -1.691821 -6.9590836 -1.018836 1.0915606 -6.139199 13.74631 5.2011547 -4.697628 -4.6614637 -2.7115774 -2.2701108 8.045159 -0.006072238 3.7725544 -3.1950402 2.1659052 1.6711664 -4.5012193 1.8437744 7.2351093 -0.7836956 -5.1626863 -1.4185534 5.2234693 -1.2288294 -5.789211 1.7488753 -3.341092 1.2925997 9.590088 -1.1229742 -0.0777811 -3.602062 -4.605031 0.9047664 3.7782345 -1.819214 0.63696337 2.0577366 4.2235346 -7.0889373 1.8972381 3.3660302 1.3240448 2.1762335 2.7877562 -4.2918763 6.082097 4.417239 1.0993869 5.6935287 2.1060636 3.002266 5.554309 2.1672478 -1.0767927 -0.4413 -3.0974748 -2.523757 4.7082205 -9.845789 -6.0426507 -4.3493795 -8.371944 0.7923305 2.95543 -3.55829 0.91653115 -0.8086645 0.5822129 7.1913643 3.4292839 -0.5153486 -1.7388706 0.6919367 -2.002927 1.031362 0.67919064 -2.1023607 -1.16615 -8.631521 -5.532108 0.6027782 -1.6352801 -2.4977639 2.4317772 1.1705656 -6.904885 0.9766464 4.6939855 6.324475 5.563353 -1.5418786 -4.172031 2.0013008 4.329829 -7.7573876 -0.11492048 -5.516962 -3.2350054 -1.1712766 -7.365486 1.2642518 -8.403922 -2.1050224 -1.9239364 0.69592786 2.3056588 5.4980845 1.4763103 -2.384473 1.3109173 7.941662 9.801362 -5.292115 2.5930188 2.051087 -3.4301023 -2.8395336 -7.9837837 -4.8314285 -4.947412 4.8132973 1.9183369 -3.8238783 1.2300005 -1.6438541 2.8677824 -0.24490151 1.5947505 0.06503065 6.4834414 -2.9557848 1.8407958 -5.1857033 2.4740472 -0.109382905 0.12540886 3.8109043	PFI-3 is an azabicycloalkane that is (1R,4R)-2,5-diazabicyclo[2.2.1]heptane which is substituted at position 2 by a 3-(2-hydroxyphenyl)-3-oxoprop-1-en-1-yl group and at position 5 by a pyridin-2-yl group. It is a potent and selective inhibitor of polybromo 1 (Kd = 48 nM), SMARCA2 and SMARCA4 (Kd = 89 nM) bromodomains. It is a member of pyridines, an azabicycloalkane, a member of phenols and an enone.
139291703	-3.1264923 13.707615 5.8079557 -26.389637 -8.917043 -22.330242 -7.726328 13.525625 -6.624925 1.2246869 14.474434 -18.059795 -3.6883674 9.179042 5.252308 -8.195986 1.506137 -2.080034 -32.993935 18.804346 -21.275246 -28.747389 -15.428045 -20.864077 0.2546387 10.850438 7.0949206 11.0934 -5.065102 -18.815695 7.5047817 -17.3668 0.3304217 9.765318 10.703894 15.991217 -0.5763401 15.298024 -5.90908 12.27716 -16.16824 -11.640899 -7.2927637 -10.729495 2.04389 8.104919 10.240483 0.8115672 -10.974832 22.296825 23.941416 6.2536244 12.559587 17.447403 9.462099 3.4352126 9.590848 7.436736 -8.166718 -6.1393847 2.9255195 -15.685194 9.577781 9.086727 -4.4911494 9.1486845 11.867098 -2.3949878 -9.405531 11.439323 9.285938 5.7105417 -19.737398 -5.0247874 -20.875992 -5.56573 -8.505082 2.8347058 15.15919 15.838738 -16.667336 -8.821483 -3.180686 3.2098854 13.654964 -13.100634 9.599016 10.544958 22.675508 6.7843266 -6.881154 -5.971095 -4.67712 7.738571 5.3700376 18.047607 6.2416744 7.5881243 -11.4551 7.790716 20.344193 -7.545815 -19.019238 -14.084347 -3.857603 -11.094908 -8.349887 9.736249 1.5092803 2.3131409 -7.4586773 -9.459305 -13.560438 4.236465 12.279461 -7.4953184 0.3459461 8.854118 6.8301396 16.558474 14.143368 -2.1828594 -17.056946 1.6886303 9.258972 -12.888801 17.443222 19.183754 -9.851642 3.3180015 20.631895 6.2636557 -26.045351 17.455338 25.695745 4.3293924 -5.308141 -9.973761 34.213524 5.395648 -11.991025 -5.1000495 -5.054029 10.340318 26.097605 -34.407978 -0.5784832 13.614769 -11.175253 3.9047496 5.7560225 -2.4894547 -30.993933 6.087779 0.624718 -0.2997208 25.586452 9.569175 6.6727104 -6.7546134 -13.519198 1.6536803 -11.586026 -13.728551 15.940479 -10.6010275 27.057478 6.69302 -5.194077 5.961588 2.1080258 14.820848 14.179685 -11.257886 -5.987152 -0.2728861 26.161499 18.100508 -18.471394 -18.051626 6.605077 -4.235712 -14.468704 7.5562925 7.327911 -5.3492646 -6.9908752 15.733368 6.8195786 10.098223 11.612182 13.318829 -1.7838228 -1.074853 -9.028988 -3.6545582 2.2065103 2.845922 1.3118587 -5.565295 -5.0760217 -13.494223 12.381997 9.064581 -3.4239497 -8.363011 -3.9284456 3.972085 5.315869 6.9687185 6.1417704 8.281683 4.207838 12.498545 5.21811 3.0927963 -17.844429 7.0425825 9.884906 -2.3751907 6.052019 4.7174683 -11.990137 13.628788 -23.000837 -3.516255 7.3581057 3.2844443 -4.156637 4.2055845 1.723742 15.301287 -5.7981806 -6.2522 11.149616 -10.290244 4.1267586 1.4399943 -10.099885 -0.39730716 5.4169197 -5.2500706 -3.5842752 -9.223398 25.724056 2.2402992 0.95278394 -0.072814345 -11.396254 9.948565 10.697403 17.840736 11.845981 10.870285 -12.427094 -10.885554 13.307738 -17.1114 11.858931 -2.429229 1.5879297 -13.616386 6.6589785 -5.259379 -1.3812938 6.3869457 10.667509 6.3815894 19.6137 -6.946974 13.856358 -3.0449376 -3.4794674 13.345869 25.257498 3.3226633 -0.6316508 -2.8169403 0.7785791 3.4284337 -13.644509 -1.5717793 -11.606726 6.5281515 29.386244 -5.847175 0.8722225 7.4783463 17.166222 3.3529487 19.472927 -6.789171 21.7544 -22.460201 -2.0735936 -23.82281 -3.7085948 5.3719134 18.413195 11.111837	Iodipamide dimeglumine is an organoammonium salt obtained by reaction of adipiodone with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. It is a contrast agent used in diagnostic imaging. It has a role as a radioopaque medium. It contains an adipiodone(2-).
129626607	0.42217577 7.8824744 2.220788 -2.3703947 -1.5243152 -7.349353 -1.7783506 2.9873762 0.43777123 1.9357542 5.0128717 -4.766485 -2.3125143 2.8828335 0.059072822 -0.60131645 -0.307888 -1.106975 -9.355263 4.114077 -6.1129103 -5.578111 -3.7854924 -3.4363503 -3.8590918 2.5507042 0.5191471 2.8015 -2.0415194 -5.51367 0.25574142 -2.6427171 -1.3222383 3.5411866 5.5905085 3.342795 -0.9731058 4.594136 -2.972461 0.7567498 -3.9307635 -0.48951054 -2.129983 -3.0027742 -3.7389555 2.2650728 1.4860158 2.218859 -1.9904957 3.2936623 5.8372073 0.1895546 2.9594824 2.218007 4.4631424 -0.75508827 1.8554186 1.915711 -3.5630784 -3.1031945 1.0653479 -4.9550104 4.796464 5.1080823 -0.87043345 -0.024550602 3.2959442 -0.21461271 -0.23941444 0.44760618 1.0156311 4.0842977 -4.490162 1.2166011 -2.3325214 0.5149206 -4.054663 2.2994552 1.0863118 1.9239701 -2.2972484 -3.509585 -0.16735485 0.52673286 0.8616328 -3.0037608 5.2783904 4.070606 6.1983542 -0.17933843 -1.011858 -2.9745104 0.81565833 -0.13581897 0.23015943 3.9991417 3.025135 0.5879266 0.08879395 0.8405327 4.67332 1.8399954 -4.317501 -3.4026163 -0.6663512 -3.5555866 -1.975012 3.4756382 1.4229436 2.1387393 -3.1527402 -3.5153513 -2.9513764 -0.71166754 4.633707 -0.69630736 -3.6759787 0.075761646 3.0255702 2.7862847 4.058096 2.1336584 -8.418829 0.46085548 1.6589956 -3.3321073 5.1780133 6.7146945 -1.9777945 3.1440892 2.538573 2.6638348 -4.209794 3.1784182 6.8386583 -1.1721385 1.21842 -0.40800542 8.608045 1.0019913 -1.8921814 -0.8708786 0.0018708557 3.2512367 7.563368 -6.3180623 -0.04745362 5.790407 -2.9042916 1.5122072 2.860634 0.9815561 -7.9042864 0.5883711 0.902254 2.4171765 4.8721275 5.8116593 6.2356796 -1.9248747 -3.541383 0.44342557 -3.8862283 -2.3539474 2.5124214 -0.7198065 7.595535 -0.48586845 -2.7005322 3.0075202 2.154413 5.870696 2.6671612 -2.9639108 -2.9941247 0.07402778 8.512773 5.6978045 -0.0003825724 -4.1954846 -2.9065397 -0.7865056 -4.822965 1.3083758 2.3427355 -0.30905735 2.1459122 -0.35162002 3.3740983 1.5086399 2.5501723 5.4461775 0.82356286 -1.2788391 0.1931515 2.4811068 2.3322635 0.9740887 -2.333317 -1.3590147 -2.383172 0.57154596 4.1164985 3.282241 4.229785 0.48917478 -1.6374147 0.14827235 2.4451342 2.369673 3.1299787 -1.0731544 -0.998511 1.15618 -2.2896113 2.31771 -1.7632012 2.3635004 6.2918015 -1.9575682 -2.2483468 -0.8076942 0.17230059 3.6723492 -4.3721976 -2.626549 -2.4059227 1.7372224 -2.4994287 2.0335233 0.58028185 2.7944353 -1.5039123 0.6893941 1.9182049 -3.8534908 3.3855724 -0.59141725 -3.7872558 -2.3345263 0.6953348 -0.63285196 0.98964703 -2.8370218 7.145249 1.1282004 -2.7834525 -1.0048289 0.32120886 1.9533209 3.3195233 1.5630432 1.0061302 2.7841082 1.0347778 -0.9148834 0.82919985 -4.0592833 -1.7615813 2.0613718 1.7816027 -1.9114692 0.7094058 -0.9583424 2.1966174 -0.018740028 2.283006 -0.2932667 3.6699836 -3.7662234 2.0681112 1.1758108 -1.5765842 -3.1714551 6.921878 7.0839634 -0.7484808 -5.7613583 1.2895724 1.7363883 1.5755007 -1.0537484 -1.4767439 0.43723595 6.6452026 -2.4857152 -1.0435795 -0.13733155 4.0465946 1.161123 3.1689656 -1.6839617 5.618541 -5.7836466 0.12195048 -4.649189 -4.3634467 1.6711943 3.3030813 3.1474855	Poly(ribitol phosphate) polyanion is the polyanion of poly(ribitol phosphate) arising from global deprotonation of phosphate OH groups in the repeating units. It is an organophosphate oxoanion and a member of poly(ribitol phosphate)s. It is a conjugate base of a poly(ribitol phosphate).
8357	-4.084973 1.2136711 -0.6047032 -0.48271996 -1.503076 -5.0753074 -3.770503 -1.7108039 0.121484414 0.5431434 5.7644615 -5.962769 -0.024723426 8.798338 4.738802 0.34265938 2.9548678 -0.106464356 -7.706281 6.1489735 -0.44949055 -2.238043 1.8800288 -3.9888494 -1.5836471 -0.6996571 -1.8734927 6.2264223 -1.0470393 -1.860358 2.5476274 -1.5389383 3.1271882 4.6036577 0.76494145 3.9820256 -0.17972553 1.858614 1.2949009 -0.8898362 -0.56130075 4.2432437 -2.2429936 -5.084442 2.993543 -5.1748657 4.0428843 -4.4368157 1.9809802 3.4207566 4.3142715 -2.9691405 2.313626 3.0626802 1.306154 1.1917529 -2.4631124 -2.0384023 -2.6799493 -2.1042576 -2.2948499 -2.351008 -2.7593477 4.4133782 -0.26103932 -3.152207 1.4432343 -0.095869415 0.973406 2.5954208 1.9268743 0.103487164 -1.3020692 1.3109913 -1.9215693 -1.7235023 -6.191439 6.3746123 4.3161983 5.4502797 -1.1931212 -3.716878 -0.922498 0.2582586 1.9729067 -1.4929444 -3.593398 -2.771285 7.1570425 -0.93307966 -2.8833213 -2.0075183 2.0403347 0.9517187 3.030968 1.7362766 2.5496192 -0.47693336 -0.3299656 -1.1351188 0.1815666 -5.1831007 -3.8741164 -2.4556937 0.42211202 2.485303 -0.1263747 -6.2795506 1.3079405 2.274862 -1.3581865 -1.5522778 -4.2256527 -0.88803864 4.0712 -1.1839468 1.7119088 1.216101 0.7230124 1.7309809 3.2625165 -0.121809475 -1.0093732 -0.07577416 4.4045 -5.5990763 5.2834973 2.557864 -4.3278537 1.7854308 2.003752 1.5903476 -6.715342 2.175846 5.6793456 3.1752462 -0.4725625 -0.10282004 3.6854305 4.9607954 -3.8013587 -1.025966 -3.3179045 0.6476806 5.835258 -6.405898 -1.7827089 0.44606864 -2.61299 2.776784 3.5571992 -1.4418045 -7.917434 2.5451014 -0.4403429 3.5592368 4.864678 -0.19112965 3.134442 -4.5729733 -5.243236 -0.36446244 -1.1876969 -0.9830639 6.309112 -3.5792174 5.843824 5.2071915 -3.5603998 -1.2520647 3.046853 1.2248532 3.0782242 -0.5681422 2.2131815 -1.1593719 3.5230606 4.2067714 -3.1554708 -0.6068126 2.889313 -0.2333127 -3.797776 -1.860003 3.0637982 -1.9683393 -4.620357 2.3486698 0.8309169 1.7138566 0.792709 -1.8119425 2.1280544 -0.5422393 -2.4184532 -0.2745809 2.1301706 -2.8727918 0.87390465 -1.0006783 0.73576665 -1.3671397 1.7257924 2.902191 -0.11950944 0.05597341 -0.49808168 -0.152031 2.3992283 3.0379174 -2.1552014 2.781539 0.039942652 -1.6926603 3.6215982 0.36215976 -1.2160481 3.42877 1.83009 -0.78380865 3.1934512 -3.1233487 -4.350432 1.0513604 -4.4500165 -1.4580142 3.8610144 0.15032701 -0.062775016 -2.1404119 2.1660562 6.9173293 -1.4051707 -3.1452425 -0.1826827 1.2327209 -1.4207956 0.14098758 -1.305896 -0.84428614 -0.09068063 -1.3304155 -1.2032291 -0.47952825 0.09790674 -1.7207266 2.9104125 -0.21561359 -1.906764 0.12744348 -0.26269695 2.5828354 4.3262873 -0.31836575 -2.2709887 -0.6017058 0.33434075 -3.083083 1.3993404 -2.7802694 -2.1297607 -3.6557753 -2.996023 2.2640533 -3.088263 -0.15414321 -1.5752077 0.91825366 -0.45606932 1.7152747 0.95610136 -2.8906937 1.8776097 5.3754206 6.0616307 -2.1615062 2.3803337 2.7357419 2.0167336 -0.5274346 -6.467667 -2.6087546 -4.9826474 4.1035595 4.435935 -2.6744738 3.9395478 0.13499445 2.6767213 -1.1850429 1.8180532 0.457353 5.4307156 -3.085782 1.3692025 -2.7732918 -1.1796741 -1.2684512 2.28085 5.8067336	3,4,5-trimethoxybenzoic acid is a benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents. It has a role as a plant metabolite. It is a member of benzoic acids and a member of methoxybenzenes. It derives from a benzoic acid. It is a conjugate acid of a 3,4,5-trimethoxybenzoate.
9854012	1.4414196 16.843094 0.93438405 0.044118293 6.3321643 -15.638342 -4.687694 7.3152614 4.8123975 11.504245 12.624967 -11.065344 -4.1360583 15.345577 2.5874238 -2.3960946 9.756607 -4.8012652 -28.787981 14.4798355 -18.726097 -11.711484 -14.552799 -11.058525 -16.704266 6.46318 0.124199 14.68802 0.4717523 -8.8946495 -4.2346897 4.3660793 7.375178 15.155381 15.248126 4.2311425 5.6357436 10.612997 2.5316951 -2.5168626 -9.408712 -0.8443197 -3.4165392 -2.4502752 -15.312987 -0.675495 10.255698 -3.9036446 -0.8525294 4.4641185 14.588371 0.02998051 12.287648 6.985645 15.576498 0.6678753 -0.37313887 -2.6256373 -10.13328 -9.145303 5.073723 -8.298955 9.635391 13.477059 -5.0660954 -0.18618838 3.2053707 3.486492 3.3310037 2.089816 -0.08927333 7.4461365 -15.679883 5.6162567 -1.5582117 1.1256855 -10.209714 7.7636623 6.5067973 0.101186186 -1.6056951 -5.482645 -0.028172731 4.1409297 0.0003477335 -3.7284853 9.6597595 6.1123123 12.825789 -5.5819764 -7.518062 -6.241181 7.3706746 1.4531888 -5.8062234 -0.1679911 10.680225 -3.2622154 4.3501225 4.280712 9.952148 7.019645 -8.587405 -0.0298663 -1.372799 0.3311335 3.6517215 7.4102235 4.605643 19.163885 -13.541324 -3.3720124 -5.8988895 -4.7668343 6.1724367 -6.613805 -6.0685406 0.9028026 11.2443905 8.943764 14.077393 -2.6863642 -22.670517 -2.312641 6.9305267 -15.364223 26.35188 11.165869 -4.8789983 16.575706 8.517038 -1.0164438 -19.378763 18.177567 22.797903 4.1134195 8.15041 -1.6440301 17.7505 12.194322 -0.582812 -0.99734074 5.656662 16.30459 21.488937 -16.440788 -9.241473 23.768404 -20.233204 4.652864 10.826315 -1.9773767 -18.523993 5.4732585 -5.2426367 2.4512856 15.675854 16.334618 13.138132 -8.998809 -8.182232 -0.12776119 -19.986431 -5.119286 1.5739895 -10.970352 28.279575 8.165562 -10.566606 -3.400389 2.352118 3.7624567 14.680317 -6.269793 6.1319275 -8.981575 20.061665 3.1836934 2.007726 3.6882744 2.106199 -0.16002315 -2.2425141 -4.892699 14.029015 1.5466433 -3.5797613 -4.2906218 4.119241 -3.8338053 17.950882 8.070231 1.9594395 -8.604131 -3.6866605 6.884997 0.51752174 -7.380551 -3.0287113 0.57688916 -2.7549937 -7.8616962 9.380203 12.476063 2.262094 4.8118567 -3.2195585 -5.9996343 10.747526 8.224118 -1.2784111 7.4436145 1.3627877 7.33896 5.057379 11.623087 -4.6634874 9.5782 3.843755 -1.0382195 0.0374303 -14.163023 -6.654692 2.362201 -13.649228 -9.469218 -3.3472579 -6.0128803 6.512725 -2.9727037 2.6924531 13.408349 -0.074705794 -2.6400013 -2.9305286 3.8635137 10.954047 0.090584755 -1.2605311 -2.9081097 3.6994786 -4.323376 -2.423851 0.2640772 6.841572 -1.2789624 6.438146 -4.636792 -6.3372865 -2.8180158 8.2209215 8.883115 10.704641 2.150448 -4.0470324 6.6568246 2.987302 -19.160164 -4.3744855 -2.4443445 -3.15608 -2.4445167 -6.870579 -0.63472205 2.2039895 -4.893243 9.547819 0.5707193 8.090853 -0.8628275 1.4360609 4.4427443 13.991265 -1.3364012 25.583092 2.1384826 2.0389569 -9.673823 -1.1878036 -0.92484546 -1.0002899 -9.12239 -11.769693 2.1594734 8.921386 -6.640264 -2.41122 -9.983415 4.2023087 -1.1193006 9.749234 -0.51295 11.092299 -7.8494635 6.2696023 -10.805382 -3.2857156 13.342604 5.3729143 3.5720963	Cangrelor is a nucleoside triphosphate analogue that is 5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine carrying additional 2-(methylsulfanyl)ethyl and (3,3,3-trifluoropropyl)sulfanyl substituents at positions N6 and C2 respectively. Used (in the form of its tetrasodium salt) as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a member of adenosines, a nucleoside triphosphate analogue, an organofluorine compound, an aryl sulfide, an organochlorine compound and a secondary amino compound. It is a conjugate acid of a cangrelor(4-).
11240191	-6.834672 17.686317 10.602648 -1.5900778 1.7650099 -49.342068 5.7217407 -1.0185515 29.900223 11.052822 -1.1160219 -12.702781 -23.886448 16.078249 13.004315 -7.80332 13.169022 -21.80843 -58.712936 28.248182 -14.126153 -36.333504 -27.965176 -12.58639 -22.024054 5.362226 6.6204543 15.149179 3.7364907 -14.299363 6.063989 -4.7608123 7.6239104 21.69601 41.84574 -0.21701732 -13.192271 25.382215 6.244112 0.15862349 -27.3932 9.763245 -5.0424824 2.9632006 -7.413736 0.553621 -2.571602 18.457363 -2.8436053 52.159237 17.699251 -7.937566 25.158045 4.1404963 37.597176 0.078901276 -9.818625 24.174454 -9.662431 -6.0920267 10.795653 -18.280607 2.4253833 13.508354 -15.191538 -0.5390235 10.926757 10.006174 -2.2331502 -18.799015 1.7964935 11.711416 -24.62828 10.821219 0.06721355 -16.730923 -41.987747 27.894356 -2.351043 5.5474586 -22.429623 -17.87967 -13.636007 7.0074954 13.896461 -5.29667 22.891068 7.106304 19.840622 -8.429698 -2.5879788 -0.59513515 -1.2936032 8.450796 -4.320781 -13.079178 21.113758 7.730344 -0.120352015 -8.980174 24.017971 -1.6600513 -34.339775 -1.3272974 22.309343 10.455917 -2.9017172 4.1258516 4.635759 12.154914 -18.090166 15.904001 10.327965 -5.3741503 36.271183 -23.86765 -11.235989 12.877981 25.45791 20.540487 23.554436 8.78638 -29.071194 -8.858406 16.56818 -48.310078 39.83298 19.843596 -30.433117 19.892862 -0.06186558 10.609084 -30.433273 41.28846 52.441513 11.456003 12.993213 -8.724725 38.62442 33.813637 -21.336174 -0.28430825 10.002539 11.276327 55.109997 -19.083982 -19.351625 40.404827 -31.602728 5.868662 22.145144 10.61781 -23.816666 9.671024 0.15683945 14.63369 45.838684 25.50996 49.215485 -10.358045 -45.64438 2.0795276 -22.049316 -1.4586157 14.963391 -6.6468706 69.61682 18.639992 -27.274794 -0.16940632 19.406473 27.530645 20.928394 -6.460135 -8.265394 1.4102805 32.58071 31.530443 -7.6725187 -5.11034 -26.742794 6.071408 -24.102182 0.68228215 2.74961 -9.285039 8.066842 -20.590952 9.056758 -2.3906305 16.329918 13.137521 5.832635 17.172924 1.6168799 18.850367 4.433109 2.4231453 5.2616434 6.1565466 2.6715806 -3.8970277 13.68314 33.52297 13.510093 -2.7357404 -6.036967 1.7231938 -1.2126179 20.495956 4.9775 -6.528117 -19.135712 -10.149501 -13.051881 20.712048 -5.8427014 0.50917995 12.468228 -15.431652 -6.026291 -2.3240128 -1.596672 24.110477 -10.281469 -24.057749 -23.976175 8.112593 11.39188 12.5929 0.067939624 6.4050856 6.851104 4.0007596 -5.922084 3.542654 27.125277 -2.2773051 -34.82538 -15.196682 -7.965152 -3.3118842 -0.84631056 -6.38728 20.82728 6.4192295 3.8714333 -17.62131 -6.794616 -4.653907 8.551265 8.21813 -16.328024 13.566722 16.554165 20.548138 -0.0051716417 -36.71922 -16.338568 9.226802 -17.674314 -16.945898 6.942508 -3.2138336 5.1707177 -10.869757 17.621151 14.273459 25.213703 -5.6080413 2.9122412 1.8232907 3.0126615 2.5155609 38.442764 35.323433 -3.8953 -17.15048 18.347813 16.321455 1.4385157 -7.196998 5.4859242 0.54700935 25.040813 -22.599932 -14.622014 -9.748303 30.466238 8.596762 12.657962 -14.511438 43.062435 -3.6123652 11.587228 -37.082283 -6.1867614 -9.259818 21.178997 9.625615	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a linear amino hexasaccharide made up from two glucosamine, one glucose and three galactose residues, linked as shown. It is a glucosamine oligosaccharide and an amino hexasaccharide.
6259	-0.9415747 1.8450687 -0.7614567 -1.8799386 0.1035078 -3.6425111 -2.6094341 2.743538 -3.1585727 2.100292 1.5649579 -2.0468817 0.310798 1.0163056 1.1425222 -1.5040655 1.521605 0.8470865 -3.383818 1.1748335 -2.4884348 -0.12733455 -0.005740512 -3.4241493 0.67809665 -0.37614846 -0.79706985 3.579567 -0.6154978 -2.61247 -1.7453575 -1.6857558 1.1979244 0.879118 -0.49511847 2.2033951 1.834723 1.333621 -0.11731151 1.287922 -1.953095 0.37879825 0.84051436 -1.8030881 -2.505045 -1.0329525 3.3193262 -1.1870902 -1.3323961 1.1065363 3.510282 0.3852239 1.6012468 2.208202 -1.3445221 -1.1377399 -1.4683567 -3.0993114 -2.1415703 0.070812754 0.35876453 -0.24428408 0.2996908 0.21161741 -0.5530684 1.7295144 -0.54778606 -1.0331566 -0.034919947 2.3122976 -0.027077584 1.8565841 -1.5600244 1.045923 -1.111783 -0.87802744 -1.3013462 1.366798 2.3945384 2.75132 0.92021567 -1.7255521 0.10464412 0.48339936 -1.246486 -1.6158675 1.3355569 -1.1242149 2.7863564 0.5264522 -0.21056569 -2.7521408 0.25494957 0.9688243 0.050026573 0.8177013 -0.36758497 -0.9522328 -2.993585 -0.5093962 -1.4599515 -0.44671708 -2.0957663 -1.9489938 0.50119543 0.3739599 0.10727002 -1.9509777 0.8961287 1.1932011 -0.1770847 -2.6656094 -3.0389705 -0.77195185 2.2871268 -1.344737 2.610904 1.396099 0.29038766 2.6073494 0.118568845 -1.1521293 -1.8619297 -0.49056038 3.2002258 -2.7337632 1.7815051 2.485705 0.9810505 0.7728206 3.3911803 -0.5832882 -4.153746 1.661645 2.03693 1.5924371 -1.7850949 -2.7748938 0.61378133 1.8343536 -1.4795183 -0.031299092 -0.15001886 2.0444353 4.7562747 -3.1409779 -0.50507087 1.2138314 -3.0743818 1.1003648 3.9659772 -3.2464845 -5.254463 0.82478744 -0.04540036 -0.41720894 1.5159372 -0.44068527 0.842667 -2.9971287 -0.9272162 -0.7306656 -1.4002143 -1.7186226 1.3015394 -1.4310865 4.3036304 1.8924953 -2.0051658 -1.4801576 -0.20737933 -0.7953867 3.3021288 -0.34469324 2.1768281 -2.4977422 2.2867517 0.16756612 -3.7018714 -1.334808 5.122426 -0.11475983 -2.1724117 -0.42041516 2.2554011 0.9931189 -4.240627 1.9087789 -1.2515256 0.5054798 3.8005927 -1.0383656 -0.35931256 -1.6841029 -3.5158088 -1.0518185 2.6566482 0.82710695 -0.2809345 0.04925584 -1.2029313 -4.933213 1.172598 1.6961968 0.28771877 -0.11491076 1.2452062 -0.8502607 2.4856186 1.9086368 -1.2177601 3.916572 1.0918951 0.33571428 3.2542043 -0.028081886 -2.3136482 0.5275593 0.56666505 -1.3419929 1.975603 -2.17105 -3.1955209 -0.973543 -4.206908 1.3837422 2.46014 -0.6685907 0.4769864 -1.2680459 1.6810167 3.6440494 0.35775927 -0.35703406 -0.64047426 0.2566049 -0.97359 -0.14076257 0.33295116 -0.37540776 0.4273296 -1.9449337 -2.1115875 0.8345464 -0.93194 -1.8636239 2.0276809 0.42109683 -3.073279 1.8215634 1.7267168 3.37368 2.411968 -1.1285244 -2.4966242 0.37375566 2.0121593 -2.4212449 1.0014528 -3.245325 -0.7164168 -1.4152355 -2.0857625 0.2701084 -2.6028612 -0.8052454 -1.197301 0.9196039 0.8715359 1.3550003 0.7888235 -1.4816511 1.8169369 4.877951 4.7805796 -2.2516344 0.5182047 2.162608 -1.3764842 -0.70300573 -3.8829384 -3.1057496 -3.1484203 1.8115866 0.98934895 -1.276447 2.4539497 -0.89881754 1.7270176 -0.8406839 2.0496907 1.0078192 2.6605566 -1.6274334 1.1484799 -2.1470563 1.5329236 0.8079455 1.1469365 2.8858144	Phenacyl bromide is an alpha-bromoketone that is acetophenone substituted by a bromo group at position 2. It has a role as a metabolite. It is an alpha-bromoketone and a member of acetophenones.
443474	4.6420927 4.568192 -1.5788269 -3.0418103 -3.7440925 -1.808907 -6.4260297 -0.86716294 -0.59533745 6.4694123 6.173987 -6.9939356 -0.91607046 11.402625 3.221781 0.2327774 7.6192884 -1.8346292 -6.4091105 4.562384 -5.085819 -7.8527045 -8.165375 -0.38324904 -6.8321824 2.4063067 -1.2517374 12.371616 -0.89628226 -5.490697 2.1338959 -0.26051444 -2.1419358 5.178173 9.290542 0.516972 -0.46815214 2.6041188 -4.5365577 0.5703423 -4.2532806 1.3482116 11.138738 -2.240985 -1.7164955 -2.5291455 2.9792335 -1.7887256 -1.842679 4.07291 5.5819917 -4.604598 3.3037152 0.15852569 0.51166654 5.489805 0.77784777 4.7799144 -1.2210974 -1.1002879 4.459825 -7.15359 -2.411634 9.603269 -1.8101608 -2.0606828 1.506295 3.5324996 0.36257353 -2.2969706 -3.9818947 2.85818 -4.9178605 -2.802187 3.01864 -3.5191844 0.18609646 9.773832 3.6882255 4.657622 -2.1819065 -0.41076514 -0.21019141 6.2613845 2.4311945 -4.608455 3.2439368 -4.828068 12.685598 -3.7763648 1.5030184 -2.1723971 -2.8739777 1.2151465 -0.96594834 6.2459197 -1.2110826 3.5460596 -5.1535025 -1.0338492 0.17515793 -8.947585 -5.3694715 0.75012463 4.2231402 3.2031786 -4.665471 -6.085468 -2.826197 5.6543403 -5.992793 1.8025877 0.66588014 -0.70091486 5.70057 -3.5510583 -0.067168 -1.9403241 3.69974 7.0040765 2.4229412 2.6698768 -3.165408 -0.2991765 6.1347513 -8.978697 7.413337 2.8960683 -1.746039 5.3395653 3.590631 1.107034 -8.075657 0.7667758 6.4310036 3.6161864 2.2482555 2.5407016 7.0791373 5.568749 -5.12044 1.4864371 -0.07409248 3.438634 0.44740933 -6.319978 -5.406169 3.4398093 -3.602831 0.50367403 -3.9465716 -2.8129046 -7.0741835 3.369545 3.3890834 -2.7812688 3.5206108 4.3021436 4.36395 -3.6266987 -2.0016065 1.8300551 -4.535409 -4.0157843 -7.5493846 0.008368537 5.7171035 1.5090511 -3.0137258 -3.0032992 -0.10756099 3.904268 0.22263762 0.71563643 -2.6320913 -3.2430475 -2.676068 5.0249286 -3.0199618 0.32907137 -1.7518319 3.607006 -5.4025965 -0.8729324 4.590775 -0.58733153 -4.013383 2.919214 -0.041303486 2.6636915 5.6743326 4.7744284 2.6485693 -5.034006 1.4966247 -0.7150934 5.314074 -0.9845574 1.4714297 2.877154 3.5173047 -0.50353295 4.580078 7.30024 1.7239367 3.509468 4.0288987 -1.4021125 2.2628503 4.8358507 0.7398238 -0.3135299 -4.517518 -4.773297 1.8413093 1.141216 -0.1883454 -1.5642123 -0.08918493 1.4200191 4.9287815 -5.5868354 -3.102124 -0.92993444 -0.4703196 -6.463706 -0.8948502 1.2047092 0.84244835 4.007335 -1.0101274 0.41554925 4.324642 -3.9270666 3.806016 2.1957126 2.4092586 0.25017095 0.058608726 -7.4800487 -5.66213 -0.24274305 -3.634961 1.7409894 -4.152508 -1.0699396 -0.17764395 4.1366158 -3.410426 -3.9810977 1.6969557 2.0587242 -0.2796337 0.44954866 0.19302213 4.571997 3.9200006 -2.7525575 2.1781816 -0.58444756 -6.7884727 1.8567533 -5.40244 0.8749785 -4.1023564 -3.2132952 2.865808 -0.842604 3.781639 0.028809369 1.0769049 -1.4621415 -4.0118556 8.3387375 5.630914 -2.5678 0.30248046 2.5339675 -1.5192206 -5.2610035 -9.317991 -2.5511777 -1.307058 2.2082267 1.9073313 -5.18038 -8.626432 0.63547486 6.4343853 3.576114 3.3224142 1.0011886 9.349344 1.8966004 -3.9796906 -10.448875 1.0952528 -2.4036546 0.09487106 5.554674	Abietol is an abietane diterpenoid having the skeleton of abietane with double bonds at C-7 and C-13 and a hydroxy function at C-18. It derives from a hydride of an abieta-7,13-diene.
1145	-0.25570077 -0.95150936 -0.50211644 -0.0076420605 1.2088981 -0.00037257373 0.29837465 -0.19959828 -1.2525649 0.5941469 1.8110443 -1.4143107 0.57450306 3.0842123 0.9164151 -1.1107997 -1.639327 -0.9081309 -3.4534807 0.46646032 -0.40192014 -2.109522 -0.78576624 0.3731437 -1.6487705 1.2451571 -1.112476 1.8666698 0.30581915 -2.692968 -0.59713686 -1.1080283 0.017545417 0.14701754 0.89429104 1.5475588 -0.75396526 2.26517 1.232288 0.7938068 -0.79021686 -0.4602311 -1.1871552 0.120256424 -1.5112563 1.2263415 2.0470622 -1.5542101 0.6142249 -1.1169455 1.1919539 -1.5350832 2.0865166 -0.9467644 1.9249902 -0.72888553 0.3489123 -0.41203988 -0.6882509 -0.960829 0.41057485 -1.0075026 1.2425482 0.6290678 -0.525643 1.1804986 0.46260566 -0.14807707 -0.1330201 -2.405994 -0.5917588 0.29335135 -1.0082171 0.46406698 0.8359675 0.6851309 -2.011211 -0.114520594 0.3401966 1.476778 0.105998024 0.47994757 -0.58636904 1.0343921 -0.023579843 -0.61831844 1.1182833 -0.26317677 1.2677681 0.49429816 -1.6265216 -0.043406162 1.3425618 -1.076978 -0.60428375 1.5271864 1.4609051 0.7369403 0.46671793 0.47796956 0.12549552 -0.48425502 0.8578327 0.23000002 -2.3115165 0.251989 -0.12484364 -1.8495218 1.6026258 1.6688888 -1.9457271 -0.3409326 -2.0750537 -0.8807318 1.6759036 2.9523213 0.47858694 0.5864589 0.39283046 0.47484595 1.4496492 -0.8592018 -0.34018952 1.0361105 -0.49080372 -4.664826 1.970897 3.0246587 0.21011269 1.3648268 0.79019415 -1.4261597 -0.9922895 -0.67227024 -0.31403705 1.8770117 0.9165657 -0.56359744 2.140436 0.14422308 -0.8311107 1.5975902 0.5660427 0.16278824 2.3296247 -1.1681185 0.2620607 1.2685877 -0.71540576 -0.41720518 0.6520543 -0.7072692 -3.9389813 0.36358866 -0.72658014 1.0229471 -1.0689344 0.55787206 1.8055618 0.07703355 0.072068155 2.814777 -0.46480116 -1.1211487 1.4849333 -1.213768 -0.2067151 2.6964998 0.5816206 1.5177895 1.9929729 2.3812556 0.36673686 2.0123944 0.97995853 0.29121384 3.1422021 0.26913387 -0.59777594 -1.1480715 0.9036379 0.68181276 -0.99062926 -3.4272804 1.0123883 0.12676513 -3.6423626 1.4583012 -0.69522506 0.8611225 3.0253608 2.396715 -0.2838201 -1.304603 0.45014307 -0.7574004 -0.6047636 1.215015 0.8828771 0.3301885 -0.031673662 -0.40752035 0.094668835 -1.0278169 1.1920402 0.8002787 0.19197312 -0.78084636 1.375637 0.10675809 -0.8904945 0.66952753 -0.3028633 -0.20802906 -0.20234805 0.36743984 0.13124204 1.8784759 0.9680786 -0.031296253 0.557719 0.44209433 -0.56792086 -0.64194936 -0.9500792 -1.208177 -0.3543963 -0.84782904 0.89114845 -0.049808756 2.287055 1.2519563 -0.031358764 -1.0960652 1.6385674 0.01724188 0.059812233 -0.07593869 -0.68186915 -0.2505624 -0.54535794 -0.021865446 0.39589033 0.23364829 -0.11963159 0.0048175007 -0.17943549 0.95806813 -0.17621301 -0.21565521 -0.927547 2.0109744 1.2129968 0.7017163 0.0021989867 0.036520794 0.3144761 0.22758186 -0.40837592 -1.6264992 1.1246932 -0.48991686 -1.1144235 -1.1484486 1.1909496 0.9468299 0.677503 -1.3526807 1.2015091 0.75129104 -1.3495283 0.046831176 1.6577408 1.9375277 0.9375267 -0.7961978 0.9246067 0.8092248 0.08009839 -2.0347896 -0.43349487 -0.94922125 -0.8118381 1.4215935 0.6188697 -0.037757263 1.3152657 -0.031060826 -0.2220746 0.20379591 2.3011806 1.511069 0.89149237 -1.3371004 1.1260943 -2.000944 -1.5286793 2.6518242 0.84995574 0.37674403	Trimethylamine N-oxide is a tertiary amine oxide resulting from the oxidation of the amino group of trimethylamine. It has a role as an osmolyte, a metabolite and an Escherichia coli metabolite. It derives from a trimethylamine.
68294649	-3.463775 2.6902852 -2.2996418 -3.0660663 -0.13252601 -5.2266603 -3.7149918 2.1798525 -3.1037219 1.8723922 3.764337 -4.6958895 3.413261 5.566773 4.2645764 -2.3150547 2.4452004 0.05194983 -9.687162 2.477889 -3.5203676 -4.150284 -2.264818 -6.617588 -1.446614 -1.9117867 1.555875 7.561833 -3.2339616 -4.06529 -1.2937891 -2.0145533 2.7550855 1.5949315 2.9155748 4.5821486 1.5069722 3.1646616 0.20627129 1.7602702 0.79311955 0.33540267 0.035925947 -4.00515 -3.8164823 -2.134601 4.5529914 0.037644085 -0.51882344 6.005009 5.687311 -0.38950622 3.63374 4.808998 2.1704721 -2.197207 -1.5146382 -3.195168 -3.6744456 -2.8056102 -1.0256655 -0.8688099 2.3391023 3.7341757 -4.58179 3.943392 0.2724344 -0.26279682 1.1849098 1.9171692 1.1864833 4.4274282 -4.6754775 -0.19952343 -1.9901006 0.6080289 -5.7336626 2.6085644 4.245268 4.9697046 -1.7335246 -0.3961919 -0.68093574 3.228462 -0.016863167 -1.779166 1.8877616 -2.0583253 4.8940816 -0.020059064 -1.4230573 -0.94964457 1.1877462 1.9357247 0.5225097 1.5044826 0.8086419 0.3113666 -5.351529 -1.2787514 -0.61878514 -2.087398 -6.748005 -3.8738322 2.7996106 -0.068581656 0.7685027 -3.4506896 1.1730232 2.2257924 -1.3491098 -5.08455 -5.7068763 -1.497119 2.7472072 -5.1213274 4.2406745 3.5699654 2.6459694 7.7593365 2.3022876 0.22846878 -0.6655017 0.90549 5.0761075 -7.1062574 6.220878 6.1090107 -0.24744767 4.3403015 7.8578434 0.39431357 -8.75113 5.096519 7.3718066 1.0936452 -3.0318801 -3.4672089 8.7994175 7.313864 -4.5352454 -1.5042077 -0.4701568 5.977563 8.46401 -10.718852 -0.66033536 0.6615518 -8.767333 2.7840402 2.5725064 -1.7359464 -12.758284 3.2593899 0.77192974 -1.4593481 5.950805 2.6841865 4.9585547 -6.4005446 -5.787928 1.8247434 -2.444377 -7.0624356 3.9891415 -4.388536 5.983618 5.3007364 -3.239259 -1.5198195 -1.6326082 3.9102812 3.9759965 -0.030998334 0.031608835 -3.3216252 6.728303 5.458951 -5.584661 -5.367177 7.503144 -1.844602 -4.711996 -0.5487522 6.9433928 -0.4415623 -6.2671137 2.5911427 0.2121735 1.5589002 6.9695635 3.1889942 1.0514245 -2.6103246 -2.9558227 0.42018074 3.4451118 -0.26348814 -0.04479167 -0.8463488 0.71377635 -7.0553484 3.150585 2.3705556 -1.5069222 0.04878205 2.4943755 -1.8993382 5.2508574 3.0670145 -2.4519243 5.737486 0.85444856 -2.2024634 5.3410573 1.7246143 -2.7574148 1.9258404 0.9671242 -2.7250874 0.60193264 -1.2643611 -5.2904253 0.5629419 -8.372192 1.6526226 1.6350018 -0.5553469 0.83718514 0.09564805 0.2992527 4.7238 -1.50423 -2.836218 0.63671875 0.12829623 -0.12166928 -1.1507357 -0.5621938 -0.93282837 1.6320077 -1.5777326 -1.264523 -2.1886375 0.21863563 -2.0392578 1.387924 0.086218774 -3.3709674 4.42074 2.3026102 4.474117 1.2644343 0.9273648 -4.7647676 -1.6747359 4.4406304 -6.529889 1.4209399 -3.4459302 -0.7735322 -4.9767113 -5.2271056 0.7905146 -5.296809 1.9700574 2.4975197 2.7214384 2.6910942 0.83385897 0.44655275 -1.8457283 1.1034925 8.763778 7.3444886 -3.0010996 2.9465652 3.6161582 0.07918528 -2.0408316 -7.95309 -2.1825144 -5.8576555 4.9054737 5.200774 -4.518658 2.3466072 0.8404368 6.926867 0.08717073 6.269007 1.3499842 6.479362 -2.7176373 -0.76735127 -3.334909 0.28548083 1.2316655 2.6813269 3.3165228	4-(3-methylbut-2-enyl)-L-abrine is a methy-amino acid that is L-tryptophan substituted at the N(alpha)-position by a methyl group and at the 4-position by a 3-methylbut-2-enyl group. It is a L-tryptophan derivative and a N-methyl-L-alpha-amino acid. It is a tautomer of a 4-(3-methylbut-2-enyl)-L-abrine zwitterion.
53356209	-8.176449 7.60099 0.6431149 -2.9769073 -1.8579749 -14.302769 -10.697911 -2.7598624 -2.7491524 2.6982555 16.79833 -16.296326 0.5624411 21.540215 10.468818 1.4553618 6.1231637 -0.5576169 -22.790943 13.460235 -5.696852 -6.8577485 1.0200158 -10.494103 -5.2030525 1.6575649 -1.1306406 18.100285 -2.1678717 -3.7646468 6.770753 -6.458388 6.23573 9.010428 4.8649807 7.6718707 -0.01969774 5.9381957 -0.113434784 -3.25094 -3.794461 4.450504 -4.0516877 -11.149177 6.032348 -11.291309 10.968659 -8.72209 4.4818316 10.947925 10.668033 -4.2974386 7.0911937 4.414433 2.3029923 2.9841974 -7.1337185 -1.059368 -6.747913 -4.532949 -6.92191 -4.3507276 -5.1060643 10.933971 1.2397115 -7.170609 5.3135905 2.009399 2.2642505 1.6525936 2.7565858 2.5583618 -1.7023119 3.4037526 -3.6711211 -3.864188 -14.7524605 19.717388 12.169691 12.6597395 -1.1028011 -7.8562884 -0.46027493 -0.7580032 4.040593 -4.670431 -3.069989 -5.599368 21.110477 -4.470318 -5.0257254 -8.740791 2.4401107 0.121849075 4.420509 4.897282 4.9728603 2.570399 -3.9014282 -1.5496099 3.722604 -11.776359 -12.5569 -6.0076113 4.4033937 4.968207 -0.7536567 -9.628857 5.8684287 3.0010483 -6.920995 -5.0022902 -8.631663 -3.424568 12.877465 -5.5819993 -0.60678697 1.3150064 3.5798182 6.95321 9.57034 1.5829489 -8.072849 -1.7505224 13.528433 -17.993755 13.424354 10.228143 -10.411194 3.70666 3.9509978 2.1139872 -15.235682 3.9414291 16.376629 8.123368 -1.6531227 -4.676213 9.337549 11.296944 -9.385405 -1.2290553 -2.6660736 5.5864577 18.326517 -15.807923 -2.982198 3.121669 -9.48471 4.755683 11.28183 -2.540557 -23.896673 5.1675105 -1.8522167 7.8230705 12.865642 2.0300155 7.390532 -12.694985 -11.447975 0.9761138 -3.9323604 -4.9187326 14.879397 -3.6775014 17.443092 10.744676 -6.279031 -4.311975 2.464193 5.331496 9.412144 -4.662581 2.6612725 -3.2579162 9.35239 7.956618 -8.62073 -0.4604633 3.5412576 -1.0830507 -12.442369 -5.323093 7.8831367 -5.0170894 -7.512255 3.2850187 3.4170716 3.1631663 3.5569277 -1.2845398 3.3225532 0.09049621 -5.8175817 1.6298287 5.533437 -5.4949293 1.2193422 -0.5011865 6.024672 -6.2273526 7.1467967 7.205666 4.2707276 -0.64720815 -5.5086207 -2.3317857 6.5642886 5.5299897 -2.443293 6.23786 0.119737074 -4.5810213 3.7959979 2.5551991 -1.4968898 7.836656 2.6713102 -5.2828536 7.5511823 -11.732372 -9.07536 2.5728142 -11.711717 -4.9277935 8.3810835 -1.4550669 -0.3784671 -3.745263 7.4497724 15.8839245 1.5624168 -5.259545 -1.4919922 -0.6697447 -2.6968043 1.6381595 -5.094397 -3.3694394 -0.5996262 -8.113485 -3.059294 -2.3757515 6.0379786 -0.2292454 1.8851845 -1.625124 -5.22022 3.240486 1.0054336 10.950908 8.342611 1.8215055 -4.5975833 -2.880405 3.4294777 -11.151281 -0.030446561 -4.4606166 -4.015907 -10.545632 -4.8382893 4.7107573 -9.432411 0.46485245 -1.3348668 2.2659447 2.7713892 5.021737 4.1089315 -7.8886814 -0.5122556 10.673539 18.111774 -0.8365475 7.8091893 7.014679 6.8363795 -0.1307012 -17.847908 -8.424512 -13.2094345 12.443107 15.188095 -7.8517375 5.128894 -0.4311766 12.032939 0.23790169 1.3656609 0.8288789 16.33263 -6.9149323 4.781229 -9.153039 -2.3601902 -4.2638235 4.639453 10.5787325	(-)-(7R,8S,7''S,8''R)-3,3'',5,5'-tetramethoxy-4''-hydroxy-4',7-epoxy-8',9'-dinor-4,8''-oxy-8,3'-sesquineolignan-7'',9,9''-triol-7'-al is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan, an aldehyde, a primary alcohol, a secondary alcohol and a member of guaiacols.
443655	-4.901433 5.8104086 1.0333209 -2.2452285 0.38124713 -16.14327 -5.4894886 1.4660974 4.8374453 2.197352 7.8438873 -11.416058 -3.7229862 16.346106 9.555814 -1.4757152 6.81773 -2.6874554 -22.409365 10.558236 -5.903972 -10.534777 -2.7105691 -7.879117 -2.788052 0.83506006 -1.8935814 10.086663 -1.9268476 -4.620363 1.3101511 -0.77607405 6.292739 7.5399094 7.707221 4.9828024 -2.2202225 6.1470857 2.6268775 -2.5718954 -5.787578 3.0589206 -2.5832016 -7.0310254 2.6821053 -3.3037386 8.547257 -2.2972336 2.7739418 15.325849 9.169679 -1.792718 6.667447 4.3609347 4.5012674 2.372584 -7.59346 -0.5846876 -4.505463 -1.7421547 -3.0297794 -5.663131 -3.1029077 3.480541 -2.1931539 -1.815469 2.78379 3.240757 -2.3974125 1.4044037 4.5794287 0.44709602 -3.3624794 3.1950862 -2.5309074 -6.298701 -13.700046 16.582441 7.773577 8.766216 -2.2401075 -8.2442045 -1.0728295 0.87614673 3.5990844 -1.4053966 2.8046658 -2.054217 13.840698 -6.3273106 -2.5715804 -8.08956 -0.62198347 -0.14937888 3.2689085 -1.0827081 5.1172094 2.0897675 -3.8915348 -0.6191678 2.6902618 -7.952675 -12.406612 -2.7735107 8.970342 4.097781 -0.3530652 -3.9022553 4.106263 0.8911896 -7.6319685 0.38506258 -1.1520433 -1.8785928 14.364169 -7.5022435 -1.2426214 0.20520803 7.291067 9.670351 9.409191 1.2759156 -10.337236 -4.0162387 10.496848 -15.21426 10.962987 9.007668 -10.67351 4.753959 1.893206 2.9004138 -12.7034855 5.654462 19.948484 8.728298 0.531371 -5.588822 9.512796 13.589575 -7.9071116 -2.1165805 -0.47505122 6.0583286 19.924042 -9.929166 -5.3375278 6.4534063 -11.040398 2.1233833 13.708683 -2.2993982 -18.37865 4.380056 -4.2250366 6.532404 13.442864 4.200148 7.4026575 -10.143611 -9.245881 1.1126968 -5.83522 -3.2382507 13.443779 -4.004892 21.797834 7.5025587 -5.03278 -3.7946255 3.9152157 6.3845305 9.728676 -4.497686 1.8163675 -0.7482128 9.94125 5.967499 -5.473595 3.076117 -0.55805266 -1.3632755 -12.724394 -3.6725278 4.240715 -3.7797897 -4.4099636 0.8003104 0.9115561 0.51249737 7.1267996 -0.0013178661 2.2852187 3.363455 -6.918587 2.2744656 4.107074 -2.0966935 -0.9243589 -1.6988351 2.804652 -8.084768 4.9092965 7.771253 1.2639589 -0.18956748 -4.0968385 -1.9041889 4.372806 5.155448 -1.2338576 6.013434 -2.7406557 -1.2234895 2.3956177 4.2305546 -1.858022 6.354928 1.3674532 -6.5899677 1.7552671 -9.97271 -5.939386 1.6046364 -7.3303843 -5.625625 4.8066626 -2.8935483 4.2760744 -4.9556 3.626447 10.785319 4.715491 -2.139653 -5.7351136 -0.63994575 2.4761791 1.3650753 -5.2658687 -4.6610303 -1.18952 -8.392923 -6.1277337 -0.4783548 5.724888 -1.0549995 4.931829 -3.7843008 -4.227307 1.0741364 2.3837867 7.8638606 2.869931 2.724178 -0.65404475 2.9565735 2.1550505 -11.618252 -1.678103 -5.5801005 -3.751038 -7.5517297 -4.3700523 5.640902 -7.1051207 -2.1345282 1.5071738 2.1919036 3.7757611 4.960104 4.0166736 -2.962687 -0.39728153 11.092585 16.780771 4.314122 4.5898986 2.3750348 6.1008596 1.4698303 -8.689875 -9.22648 -5.0833087 7.000042 10.821654 -8.053119 1.4628719 -2.542571 12.721398 3.4086933 1.2155111 -0.7517554 14.609711 -3.7768023 5.524387 -9.2397375 0.7297772 -4.232505 5.1412373 6.6032634	Peonidin 3-O-beta-D-glucoside betaine is an oxonium betaine obtained by deprotonation of the 5 position of peonidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a peonidin 3-O-beta-D-glucoside.
445395	0.637186 14.507134 -4.3838277 -1.4600005 -2.6592276 -9.552727 -5.5814157 6.5278115 2.7060144 0.110126376 8.374593 -12.447556 -0.09921172 16.199203 1.9058089 -0.48757792 3.7740011 1.9607067 -18.24445 7.542659 -8.507406 -8.020716 -3.8430612 -6.440268 -5.4808154 1.4934268 0.46662357 8.278636 -4.2777095 -9.60334 -0.07167059 -3.3437042 3.793673 9.764222 6.433435 9.492858 0.81215006 5.817379 -5.541541 -0.5350668 -0.61505866 1.5449454 -0.95115733 -9.900923 -4.640862 2.1131234 6.2973633 1.4284554 1.5634681 3.429195 8.908312 -2.682711 3.0928316 6.365927 2.0234437 -4.5644417 1.325769 -4.1830764 -6.1628795 -3.493433 -2.140249 -2.6465127 4.338086 6.5752745 -4.0802503 -0.0054347143 0.94179714 6.3214664 -1.0475379 0.7209374 3.9083514 5.0091763 -5.910323 -2.410053 -2.7637427 -1.8254817 -7.084529 8.237495 10.32581 10.020746 0.7051642 -7.4835176 4.011726 5.3932667 -2.1903124 -3.1608055 7.375058 3.5197735 10.401263 -6.2274833 -4.463174 -2.9687436 2.083675 0.5955809 -0.6953957 9.092157 3.2671864 0.5368992 -2.9947152 2.2227705 0.63417625 -3.9479907 -10.827633 -3.240581 5.030883 -4.718183 1.7250624 -0.2731493 0.3049761 5.318598 -4.4371843 -6.615993 -5.7014527 -2.9016292 10.150966 -3.0460775 0.20066291 -0.59926623 3.518261 8.583136 6.489254 1.5509374 -16.570469 -3.1067562 7.204407 -8.16955 12.729731 7.1015415 -0.22808215 8.328951 7.596548 1.1325221 -12.536235 4.223101 16.408932 0.34264505 4.5927715 -0.24733362 12.153227 11.332001 -2.6636994 -4.5070653 -1.4458954 6.6902547 14.625707 -7.482482 -2.8247378 10.237099 -6.6827993 1.750037 7.2671843 1.3063841 -22.831345 0.15203412 -0.8838864 -0.33134288 11.493433 6.887811 4.9499164 -8.697975 -3.4422565 1.0244888 -13.685185 -4.7507715 6.2566123 -5.8511353 13.656077 4.0346527 -4.273008 -0.48301327 -0.42311347 3.9930809 8.90172 -6.6420403 0.25230488 -2.1385682 11.293866 8.09706 0.65572613 2.034454 0.44439077 -2.0695314 -5.9300785 -1.1448495 7.3435607 -5.136822 -2.7739286 5.1209183 2.756184 -0.33712852 9.1453705 6.7359037 0.3502224 -4.702014 -4.254799 2.6437972 2.5565674 -3.5369196 -4.898631 -2.6720557 -0.44167554 -5.9012733 5.7976737 3.9825385 4.436548 4.5959654 -0.7772308 -5.802711 6.78442 3.9419684 5.5339704 6.6998725 2.09555 5.178387 3.7862585 1.7679923 -0.6627342 6.5836725 2.2452683 -4.1039124 -0.6885032 -10.375199 -5.173164 -1.3822865 -11.182707 -5.533867 2.7483773 -4.574724 -0.908678 -4.575319 2.255633 10.444822 -0.1054207 -1.1347208 -0.7752578 -5.3126335 3.657673 1.5755234 -0.1327213 -2.8799071 3.706584 -8.928483 -4.7708673 -2.0344684 5.908929 -2.0505795 1.9682846 0.52617425 -1.155605 4.366289 8.499192 6.5708466 3.8911145 3.6921802 -3.339315 -0.0544993 2.708343 -7.1027026 -1.7976078 -3.4275866 3.1208973 -5.5454865 -6.802371 3.1874506 -6.564369 1.8952941 2.820843 -2.2975996 2.3756516 -1.7300897 4.664579 -0.056152932 -3.3548334 1.551178 11.4697075 3.6149342 2.5018287 -1.9069533 1.0704263 -1.9214735 -4.50541 -5.3929377 -5.2722354 5.5993 10.510273 -5.8148627 -2.4183102 2.08975 8.882979 0.13150337 0.4813295 -2.268352 13.252399 -10.79667 0.6273552 -7.0846024 -3.456706 1.6923276 3.142009 4.700601	FMNH2 is the reduced 1,5-dihydro form of flavin mononucleotide. It has a role as an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a FMNH2(2-) and a FMNH2(3-).
10368940	4.610252 15.317133 -1.5629199 0.9680384 3.857396 -15.616353 -0.66374254 10.52883 9.224041 5.097676 7.1539626 -9.775535 -2.9460783 13.522142 2.68638 -2.6516418 5.063294 0.6525819 -22.138247 10.8724 -9.653998 -9.730807 -13.821459 -3.637026 -11.194341 0.88632166 -2.9036257 9.1157465 -1.7170256 -6.8136044 0.12862335 3.1788685 4.293469 7.081531 14.12069 2.3858652 2.6312172 7.53643 -0.01955676 -6.169683 -6.4735503 5.2768526 -3.3912783 -5.0919933 -10.288391 1.5887243 5.611114 -0.049401097 1.2485409 2.1061227 11.78687 -4.9002447 5.807254 6.970215 9.214388 -4.2563186 -2.5844223 -3.3181133 -9.495189 -7.1802883 2.448609 -3.8623402 6.355374 10.258317 -5.0240455 -0.3130892 1.0250001 3.292339 4.3600516 0.9673016 1.8627585 4.5913434 -14.126729 3.9295483 0.86819434 1.056371 -12.036061 9.880919 4.4157777 4.663015 -2.3513346 -7.398277 1.442889 3.8863335 -3.9057176 -0.6920662 10.957802 2.7516923 9.007629 -8.366414 -3.4957826 -2.8460052 4.2441945 -1.1494168 -6.087827 1.4471977 9.063889 -3.328706 4.256656 -1.5532571 5.6572466 3.1308548 -11.746442 -1.8111663 3.6186852 -2.0474513 3.9931273 -1.0346531 3.2778537 11.623635 -9.667033 -3.3336935 -2.8415093 -1.7056844 13.839475 -2.8818798 -0.71161985 -1.1232591 10.480245 5.943221 10.370648 -0.53578514 -22.106731 0.10382876 7.943434 -11.587175 18.586004 8.398459 -2.4837112 11.339652 5.359349 3.430142 -14.136249 11.046425 21.194872 0.8094624 11.127699 0.79023695 13.490103 12.880397 1.4169962 -3.0671952 0.7707386 8.944692 16.091005 -6.747353 -4.488493 18.11905 -13.998256 2.8213422 12.235972 2.82461 -20.982277 -1.1356812 -3.4818616 4.746027 15.427801 12.580263 10.823119 -7.7569304 -5.7209425 -0.5252691 -18.98106 -2.2946215 2.6018128 -9.737371 21.600632 4.961689 -7.2554584 -4.396493 4.8341594 3.588471 11.036149 -6.276247 -0.20124438 -3.3321266 12.547883 3.1580756 7.4786463 5.4855585 -3.8071375 -0.9658729 -2.3755164 -3.1677895 9.223392 -2.672859 2.3196452 -3.9731152 1.0834421 -5.83372 10.401924 5.421751 2.9690876 -3.3379424 -4.475039 7.025725 1.584005 -5.905709 -5.256331 -0.88301057 -3.5767257 -6.6028132 8.706834 9.166424 6.346393 5.4442577 0.05818355 -4.958174 8.1233 8.752537 4.9699073 4.2913747 -1.9735334 6.8772106 -0.62076914 7.0154552 2.0123796 6.6496053 5.2312684 -2.5077822 -4.8239245 -14.011006 -3.9152846 3.9431064 -6.8832126 -9.488699 -4.1016936 -3.7273927 2.7332675 -4.9520087 -0.48168993 6.841782 -0.16840103 0.97150296 -3.8379238 -0.41060793 10.728273 -3.1275902 -1.5174608 -4.9207754 1.6412003 -5.384175 -3.7727685 -1.7858062 7.365314 -2.3649106 0.034048066 -4.0973744 1.2310725 -2.5625963 6.9468527 4.028596 3.5979717 1.5209098 1.037196 7.6000686 -1.2958556 -14.406935 -4.1274295 -0.8580809 -3.8989947 -3.613426 -4.106609 2.1671152 1.3988376 -3.8575182 3.1647313 0.0603766 1.2029645 -0.8195876 1.4208012 6.0437436 6.163136 -7.377502 14.282977 5.066875 2.1776567 -10.689297 -0.9184517 1.9269893 4.902359 -8.654257 -4.7669644 0.43635482 4.108903 -11.604469 -0.36559662 -5.1957803 3.737163 -4.7234077 1.6672716 -6.421301 9.618917 -5.684507 0.89758295 -6.9793406 -5.0247173 3.717157 1.8423256 4.799788	2-hydroxy-dATP is a purine 2'-deoxyribonucleoside 5'-triphosphate in which the 2'-deoxyribonucleoside moiety is 2'-deoxy-2-hydroxyadenosine. It is a conjugate acid of a 2-hydroxy-dATP(3-).
25244229	-0.27937457 2.0874507 -0.4693431 -2.627277 -2.6373575 -5.3003607 -0.3537177 2.7039266 -2.1529963 2.496647 1.7786602 -4.0690193 1.4013922 -2.1851861 -0.18702674 -2.6941237 2.3934414 0.28548673 -5.2849736 2.1458874 -1.9256697 -4.034957 -0.73010004 -7.4951425 -1.8677437 2.1029093 2.3351152 5.523384 -3.2960505 -4.811402 -2.3985384 -1.9376271 2.000673 4.999521 2.574088 4.1801834 -0.91725945 5.4859867 1.3948193 5.9987755 -2.568773 0.5086407 0.21684836 -1.2219988 -5.303824 1.5123613 -0.61112183 0.9514052 -2.0898662 2.0512905 3.6322577 1.1521357 1.5645254 4.4091897 2.295156 0.25649303 -0.046335608 0.22966367 1.0202953 -2.1208045 0.6942597 -4.1981883 1.027146 4.8691144 -2.7233112 1.540187 1.8843719 1.0773522 3.0492165 -0.91415995 3.2308874 3.877793 -4.69375 0.38427013 -2.2854772 -2.7583947 -3.9417372 1.5687107 1.4362849 2.467428 -3.0945835 -3.8921306 -1.1845437 3.345686 2.3716745 -2.4987502 -3.1272466 2.4147465 2.8189511 -0.8710118 -0.15046687 1.7000952 2.4027176 3.4030795 -0.7528056 -0.3187354 1.4472821 -2.929613 -1.6987101 0.18661323 2.5184467 -0.7772605 -3.7014382 -3.2407115 -2.7772064 1.096181 -2.319454 0.037545662 0.93759286 3.4626055 -0.58769363 0.74443275 -4.856601 -1.8410608 -0.38298932 -1.1306149 0.5321454 4.102492 1.3526567 4.8592587 2.592595 0.38992655 -1.387477 -1.8558955 0.8796327 -4.243315 4.9618134 4.8332796 -1.9527642 1.9044262 3.2996325 -1.0105883 -4.5810103 2.4413579 4.4196916 0.279594 0.061169147 0.18423331 9.856735 1.5338125 -1.8518083 0.78119063 -0.38241562 4.4856906 5.8366594 -9.198568 -3.7186377 3.8747153 -2.1572747 1.6479192 0.10741215 -1.376495 -4.6242957 1.3315912 0.8139695 1.3742392 5.250424 4.1413436 7.1311955 -1.8040758 -8.212561 1.5837061 -0.35466802 -2.9937646 1.2756202 -2.719131 6.552838 5.2486525 -3.94739 1.6548024 0.7801393 3.2027702 1.7792095 1.4717262 -1.0461377 -0.32652384 7.4988484 3.8743527 -4.0063367 -4.317713 3.119847 -2.9604988 -5.920556 1.3600664 3.6098065 2.2664912 -4.563429 0.2969126 0.8368162 2.2559872 4.8431454 5.036042 2.3346386 -1.2256668 -1.278252 1.5087525 5.089113 2.0614786 2.060681 -0.7238277 -4.9585547 0.5092993 1.366137 4.241677 -1.5266291 -3.1628895 3.1059024 0.12916622 2.5203397 1.831208 -0.12575023 1.8841944 2.0303526 -3.6037624 5.7815514 -1.7189944 -4.5344057 -3.0455494 5.738389 -0.34714866 -0.8383874 4.8320203 -5.313797 4.059445 -7.2578087 2.0898836 -1.6778058 4.7689962 -2.502231 2.3615985 1.077576 2.1875086 -4.2531767 -2.3648806 0.06416158 0.4365558 3.2785876 -0.9536737 -4.3843923 -1.3062987 -0.1252622 0.45981586 -1.1261184 0.047885552 0.7593507 -2.8548892 0.18815224 -0.40735167 -3.5711534 0.7306406 5.414206 0.18891124 -2.2223074 1.2771547 -0.45873374 -0.9875485 5.009601 -2.597561 -1.3099496 -2.8798575 0.23298512 -5.9788427 -0.50089145 -1.6447519 -0.46727005 1.0338897 3.3994272 -1.8922187 2.6020565 -3.517753 -2.876929 0.97472954 4.3584137 4.045108 1.3055167 3.665202 -2.9553003 -1.4628803 -1.4555327 -1.5009022 -4.779275 2.453336 1.4276145 -2.2324708 1.4963706 -0.5087311 0.70999587 -0.18719624 2.8775675 1.4782441 6.774395 -1.5443597 2.3991885 -0.90829635 -0.11807395 -3.9405143 2.1942449 -0.016308784 5.879718 3.518187	Cis-trihomoaconitic acid is a tricarboxylic acid that consists of hex-1-ene having three carboxy groups located at positions 1, 2 and 6 (the Z-geoisomer). It is a conjugate acid of a cis-trihomoaconitate(3-).
52951749	-3.5553703 5.9386706 1.448113 -3.8400471 0.2886369 -16.80176 -4.1266556 3.4518905 6.512153 2.3520203 6.8069944 -11.40137 -4.5572705 16.412722 9.644048 -1.4094009 8.75178 -4.024275 -22.98104 9.961583 -7.0387573 -12.892788 -4.9301143 -9.492597 -1.7757232 0.5052915 0.41747215 10.5176115 -2.7845378 -3.9167004 0.09206259 -0.44141012 6.6394043 6.944505 8.789218 4.6379557 -1.9357052 6.9738154 2.4117956 -2.136993 -6.4507732 1.4351895 -2.0899427 -7.235532 1.8108487 -0.6001272 8.063683 -0.4792575 2.4050097 17.472017 8.595336 -1.2412003 6.789303 4.5443306 4.502555 2.4704971 -8.210557 -0.66926575 -4.4170456 -2.2129796 -1.8893236 -6.233447 -1.7343099 3.3635743 -2.8435638 -0.86595345 2.2244387 4.4070997 -2.851142 1.2818666 4.412459 -0.17354067 -4.1775084 2.8574793 -2.6271727 -7.9495144 -12.773646 16.70255 7.3799653 7.760322 -1.4453808 -8.409503 -1.328462 0.14459082 3.5051475 -1.1419964 4.2301507 -0.65682924 13.325537 -6.625862 -1.593617 -7.5659523 -0.7501659 -0.12761402 2.490719 -1.6091572 5.273289 2.5166247 -5.527179 -0.06846448 3.804953 -7.7536826 -13.993353 -1.8472942 9.584034 3.7685668 0.20077305 -1.8278401 3.7596445 -0.74076533 -7.936079 1.5702558 -0.16550456 -2.530955 14.166688 -9.85742 -1.737254 -0.29080236 7.7938566 12.245084 9.483566 2.2697704 -12.071381 -4.7116766 9.755834 -14.730429 11.077691 8.3863535 -11.107437 5.5819683 2.7018745 3.4699569 -12.6495695 6.0136924 21.3402 9.048168 0.73251927 -5.8663254 11.530733 14.450705 -8.438981 -1.9230613 0.25613156 7.6820774 20.444746 -10.160244 -5.1373177 7.3810596 -11.832722 2.1974843 13.771817 -1.9574094 -19.160872 3.8553867 -5.362856 5.887027 14.8614435 6.1967773 8.193954 -10.282715 -9.855698 1.8132958 -5.098366 -5.2739925 12.753795 -3.9691 23.752798 6.794539 -5.214865 -3.6339345 3.316679 7.259096 10.53478 -4.7813816 -0.40727273 -0.1642161 9.843365 5.3910193 -5.196504 3.7719371 -0.85106295 -2.0949347 -14.2984915 -3.7729871 4.2339354 -4.6104107 -3.0458999 0.3460328 0.5482733 0.3587558 9.216151 1.9813831 1.4490372 4.4674306 -7.457131 2.9541554 4.1324 -1.60998 -2.0093532 -1.9112686 1.8767569 -9.48475 4.8895636 8.579572 0.21298607 -0.76474327 -3.2826638 -1.9853166 4.8265214 5.5722947 -1.7423173 6.021543 -3.0360763 -1.8470734 1.7586571 4.064559 -2.3813422 5.625941 1.197395 -7.654892 0.094873324 -9.148585 -5.969441 2.6016703 -7.4878798 -6.647807 4.634535 -2.2869213 5.292251 -5.414599 4.0722466 9.645682 4.6642375 -1.7471665 -6.686923 -1.5141922 3.1875515 0.77435195 -6.020498 -4.8232117 -0.8529431 -8.342086 -6.3287816 -0.52529913 6.5640726 -0.41116738 4.1723027 -3.067466 -3.44212 1.2090764 3.0116832 7.613646 0.674175 3.1462748 -0.65207785 2.457385 3.348958 -13.796259 -1.1471912 -5.3908796 -3.937294 -8.8025255 -3.79651 5.4029555 -7.695081 -1.4983331 3.398947 2.0976217 4.623244 4.765225 5.1956515 -2.0034888 -0.5882167 11.916464 16.811293 5.656865 4.1157284 2.1876023 5.567169 1.1473112 -8.538107 -8.926738 -4.849259 5.3696094 10.196859 -9.790694 0.45701876 -1.7824304 13.793431 4.540488 1.4193572 -1.0882493 15.356614 -1.8024703 4.9387555 -10.449227 2.5882912 -4.1100545 6.198107 5.6719112	Pedunculosumoside G is a homoflavonoid glycoside that is ophioglonol attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside, a hydroxy homoflavonoid and a monosaccharide derivative. It derives from an ophioglonol.
71627190	7.157739 11.29667 5.337105 -13.3257675 2.8548126 -11.024499 -6.3214607 12.062657 -8.696412 7.7506166 13.668501 -13.767715 3.0265644 -5.7620373 -3.2365668 -9.131738 -1.0594124 11.943013 -17.957499 -0.84167635 -10.705162 -6.401829 -0.2918688 -22.676332 -7.0226274 12.975152 0.22772704 16.575617 -12.197205 -11.120691 0.7975057 -9.760441 -3.0797422 10.466299 15.118946 10.921543 -7.9185014 25.824047 -3.68379 12.503257 -5.863653 -15.504724 -2.3299782 -7.3003674 -19.234886 1.2038594 -2.938465 5.932965 -3.1392562 9.977354 16.738525 6.517819 12.161459 10.786776 10.613863 -14.37882 2.3101077 -3.7931745 -1.873559 -6.4629583 -2.4032788 -20.115288 1.5057058 23.555096 11.416485 2.3357615 0.3477713 -3.3452477 10.078193 -4.547857 -0.0870756 -1.7227362 -10.843592 10.902771 -4.6297455 1.4442614 -5.4368973 11.815337 3.7906952 3.6134338 -11.979912 -4.334702 0.07402207 11.662661 3.367912 -0.17759943 8.443487 7.9983716 23.20836 -12.116746 4.6325116 11.382672 11.823926 -3.2206721 -1.2721231 -1.5393854 7.2841988 -1.5227479 12.12064 12.825077 11.594321 9.011676 -9.988181 -1.9407475 -19.245104 7.9832973 3.7872636 -0.41972786 7.944767 18.22862 -9.50455 8.17694 -15.913362 -2.6246831 3.9138765 1.7163432 -5.0256724 5.394381 12.694909 16.01741 24.02886 5.1822376 -13.903104 -1.3123146 9.20755 -29.916418 15.786409 22.518267 3.289377 14.704185 21.573608 -12.660544 -8.66157 9.369425 15.328791 -4.0533175 10.318207 5.6585126 25.546818 1.5731028 -11.578798 1.5012034 -0.70263004 9.149615 21.655348 -29.604225 -7.715207 22.468107 -16.160461 2.7173612 6.6437745 1.1915293 -14.864624 3.09197 -8.844779 7.8373103 11.744431 21.38864 29.048313 -2.482152 -20.461973 5.645376 -11.888879 -14.27336 14.6297655 -0.01394469 12.071871 17.686213 -12.509775 14.1107235 10.21773 17.440773 -2.402264 1.7850649 -5.2278333 -2.2632444 26.904127 9.706953 -18.962934 -23.058935 1.9531493 3.6203196 -9.384907 1.8903344 12.332897 7.998676 -3.3271403 1.5909408 10.363728 15.997647 3.6810868 26.518185 -3.5793188 -1.1118286 -2.3229504 1.7516499 4.6977534 12.524371 7.064886 3.3335266 -15.664605 -2.273547 8.003119 8.5118265 4.6144233 -12.019678 2.1436744 1.3045973 2.3457475 4.0986123 -9.51836 -2.0888333 9.452873 -17.297363 -0.36988056 -2.5657542 -10.950396 -3.4959342 20.158997 -5.25798 -7.656107 11.280251 -11.573789 10.09116 -34.168446 3.2261274 -9.450412 0.55544704 -12.620398 12.139438 1.8774347 6.1132736 -9.97141 -10.213398 2.745193 1.304845 24.174072 -1.8311245 -8.698078 0.22412838 -0.8423159 -4.5619473 6.3178663 -6.408762 7.4019046 6.2252784 4.014585 -3.1329162 -5.799777 15.186085 11.79381 -2.571035 -2.1915534 1.4958076 3.706953 -4.975563 11.703443 -15.419714 -12.204235 -7.9745784 4.744132 -10.410266 -0.06936261 -8.920005 12.448251 -1.2100407 0.11300512 -11.559106 14.363415 -7.299947 -9.625611 -5.6467605 5.3695498 3.305271 3.7031226 23.381157 -6.9082904 -11.500821 13.909861 -6.6000414 -7.714418 -2.6520503 -8.439471 -4.5778346 16.592567 7.6610446 4.419575 -5.8690405 11.45589 10.118781 17.216997 5.4772377 11.793882 -1.7219986 8.808233 -12.3742285 8.353517 0.6017632 7.8313513 10.939448	1-stearoyl-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate.
122391283	-2.3411126 6.607771 -3.836944 -2.0367591 -5.7364397 -7.5976515 -6.8068905 2.592564 -0.7928434 1.8491735 9.651334 -9.340621 -0.8543172 13.828179 3.662516 -2.9505994 7.1003423 1.0471619 -16.112873 4.6680098 -4.0432487 -6.9943905 -2.7345006 -3.1662927 -4.7707696 -1.5554485 -0.29451215 10.659399 -1.5722839 -3.7945197 0.9905516 -4.0722313 3.3657427 5.1540246 6.296593 7.4840093 0.76553583 2.0512233 -0.0011102781 -0.7925794 -0.3433624 -1.4143744 -1.6667252 -6.4417953 1.0400591 -1.3402666 7.29625 -4.4595327 -0.48100662 4.6740775 8.150988 -0.8244709 4.322898 5.281147 0.34695187 2.593512 -5.2704334 -4.143597 -3.4503193 -2.1448097 -1.1733308 -3.6324458 -2.4383116 3.8555589 -1.9441745 1.8227941 5.903779 5.36612 1.555233 0.4747985 3.8351808 -0.5369647 -0.67354596 -0.3228107 -2.6532981 -2.1403368 -7.3276405 12.212426 8.332794 10.168931 -4.159536 -6.29645 2.3185325 3.1742651 1.0744672 -4.010923 -1.4425418 -2.7385337 10.916605 -3.6779778 -2.1459496 -3.4407127 -0.52543205 -2.166905 -1.3557601 4.1338725 1.9047949 0.117035225 -2.7878845 -0.08654837 1.3196095 -7.7745824 -8.472299 -5.3105297 3.582137 0.83347356 -0.57457596 -1.2232879 3.1083117 -1.6756748 -6.336694 -1.9914713 -3.1170015 -0.4606229 7.0624046 -2.1421149 -3.061371 -0.24983856 5.6242995 7.457753 5.9039383 1.2901032 -4.8479557 -2.5253286 5.8194284 -9.191246 7.967514 7.0653334 -5.262388 1.814292 4.7312584 2.0268497 -8.037781 1.7100334 11.28959 2.8757107 1.1394438 -3.4861987 5.9217653 8.03059 -1.6832049 -2.6148305 -2.6714342 7.1732554 7.8679295 -5.9047804 -2.1402276 3.0195959 -4.971787 -3.413152 5.3191276 -1.8130543 -14.767281 2.186108 -0.5355197 1.1189572 6.631345 1.0340416 0.3241139 -5.336238 -4.6951394 4.5602474 -0.1412996 -4.769274 8.2658205 -4.226014 8.759217 4.282485 -2.9880693 -3.7015228 -1.0530664 6.086638 4.8046927 -3.9499345 -1.8490702 0.040992334 6.0105352 2.6968606 -1.8294129 -0.4421994 1.6142844 -1.4170276 -9.232983 -3.005411 1.2745857 -1.234535 -4.880726 4.121818 4.766333 1.4773455 3.6052082 3.3758776 2.59572 0.23159158 -4.0516706 -0.12611991 4.5549545 -3.0566578 -0.59151965 -0.9107785 0.37892914 -4.34546 1.722598 4.375614 2.586641 2.58348 -0.5449812 -2.374713 6.4682474 1.8864256 -0.4540261 4.9382796 1.6542854 -2.1359537 2.2828586 -0.60283387 2.5014126 3.5122597 -0.6954593 -0.86683065 0.89477885 -5.4751744 -3.8706782 -0.14870271 -4.17479 -1.1698419 5.303929 -4.308461 0.49875626 -2.7483668 2.635181 6.2927084 4.2277436 -0.4158594 0.8671043 -2.9877677 -2.1017532 -0.39402828 -0.8396816 -3.8508432 -1.4356152 -8.206951 -5.7950377 -1.2105217 3.6360955 -0.8026222 2.2197034 1.8173888 -4.1039057 1.3389301 3.3395255 4.135421 6.479293 3.240076 -2.8720498 -3.172436 4.4635515 -3.9795353 1.5707566 -4.3630643 1.1842426 -6.274509 -2.699898 3.3638775 -6.21298 1.6378988 1.086576 0.83971894 2.6232946 3.4641073 3.1894646 -3.941294 -1.1018753 8.406072 10.178197 1.1756327 5.170221 4.506953 2.1883192 -2.7604825 -12.960925 -3.499855 -7.0708437 8.797922 8.467659 -4.38151 -1.096585 0.43073028 8.026235 3.2173676 1.4461715 1.5117669 8.811436 -5.186989 2.1521409 -3.630396 -0.26848036 -1.1037502 2.5016336 4.582145	Aflatoxin B1 dialdehyde(1-) is a phenolate anion that is the conjugate base of aflatoxin B1 dialdehyde, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a dialdehyde and a phenolate anion. It is a conjugate base of an aflatoxin B1 dialdehyde.
91857880	-4.992977 18.710932 10.894313 -0.13362819 2.6097107 -49.246815 5.1040483 -1.2734659 30.455633 9.505377 -2.4496589 -12.935634 -23.46769 17.780497 12.57548 -6.480501 12.657098 -20.059221 -59.273586 27.599754 -13.463133 -35.985184 -26.702219 -12.470358 -23.661598 6.569596 5.4148936 14.050483 4.265033 -14.280437 4.8502145 -3.2819397 8.23893 21.334553 42.25051 -0.34633076 -11.668305 24.474903 5.8417673 -0.11935901 -28.394434 8.967825 -4.7971787 3.4842827 -7.3609962 0.9852639 -1.9467108 16.179482 -2.4592724 50.8622 17.032743 -7.1482496 23.638569 2.1317086 37.14446 1.132437 -9.533398 22.468235 -8.756592 -4.6395063 10.127792 -18.367205 1.3561528 13.584148 -13.99982 -1.2442814 9.384678 10.17865 -2.8724127 -19.838041 2.2545547 11.595374 -22.040642 11.8650465 1.8079618 -15.028971 -39.683067 28.519705 -4.104961 5.455061 -20.651121 -18.049803 -12.075337 6.2062473 12.13333 -4.1736717 23.026297 6.7873645 18.23142 -9.47002 -2.4685612 -2.0627105 -0.6280222 6.774788 -3.0837154 -12.683664 21.469753 7.7021537 0.22894835 -8.823957 22.396498 -1.2708839 -33.252567 -1.0089796 22.892694 10.871011 -0.61041886 4.5158963 4.9807315 10.417694 -16.872372 15.274621 11.161563 -5.9391603 35.725323 -22.913918 -11.326699 11.392834 25.86646 18.734783 23.795536 7.471583 -29.44503 -9.185886 14.067287 -48.095657 37.63168 19.08719 -30.451414 19.667614 -0.7755629 9.568579 -27.5057 37.52512 52.75137 11.7689295 14.281442 -7.7127466 35.307106 32.745956 -19.955126 0.84202814 9.892602 9.401731 54.148037 -16.840046 -19.694275 38.546726 -30.47357 6.1479635 23.699163 9.736404 -22.982372 8.735197 -1.2288084 16.394743 43.96802 24.044424 46.941254 -10.71706 -43.53424 3.0924149 -20.086697 -1.6163515 14.591257 -6.1782804 69.08571 17.707088 -24.01641 -0.17831722 19.598852 26.579296 19.980848 -7.233633 -7.1333756 3.2626595 30.56597 28.577654 -6.8576775 -2.6951883 -26.544579 5.757363 -24.495773 -0.16324788 3.6237159 -9.292317 9.244206 -21.234068 7.0201483 -3.7641764 16.273542 13.037619 5.483342 16.388882 2.2097223 19.113607 3.4224823 2.7242799 4.8054028 5.102995 2.226922 -3.4373956 13.364469 31.641342 13.514685 -2.971418 -7.2642717 0.93657005 -1.5314457 20.071615 5.8142447 -6.0491633 -19.797354 -9.876708 -13.37861 20.398235 -5.475638 1.1427727 12.541982 -16.586893 -5.9319334 -4.1600566 -0.6299886 22.889154 -9.152113 -24.32822 -24.16534 5.883111 12.573446 9.927806 1.389585 5.8225794 7.9250207 4.775713 -6.6227136 2.8804138 28.548697 -1.3349833 -33.021736 -15.027706 -9.315274 -5.6543913 -2.3820844 -4.41206 21.559528 6.321926 3.160141 -18.163826 -5.497433 -4.97449 7.57541 8.312099 -15.736203 13.8666 17.464602 22.231277 -0.6210912 -36.60113 -17.355337 9.083434 -18.428001 -14.825368 6.942604 -1.896221 5.1637263 -10.886024 18.243515 11.678726 22.209112 -3.8765693 1.9231596 2.9192295 2.3495193 1.2315826 37.407265 36.175186 -2.6939168 -16.991634 17.88216 15.479391 3.3742464 -8.850144 4.0997467 -0.5445249 23.912462 -21.512249 -14.499919 -11.305422 29.181244 8.849715 9.89953 -13.758359 42.775387 -2.7416365 11.7292795 -34.26018 -5.5919647 -9.637672 19.719433 9.757746	Alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc is a six-membered branched glucosamine oligosaccharide consisting of five D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins. It is a glucosamine oligosaccharide and an amino hexasaccharide.
129029	-2.759461 1.990395 -1.7156111 -2.0159104 -0.20915405 -4.0429196 -0.8796827 3.2466552 -1.5814259 1.9578053 3.2645273 -6.6612124 0.56932056 5.4199204 2.142868 -1.929935 0.31454358 -0.5098854 -7.4442973 4.5992107 -4.8795867 -1.3464025 -5.0193796 -3.2381508 -1.8495413 1.1098284 -0.9598092 2.6131892 0.36606193 -6.6651516 1.9661618 -0.5982218 -0.14379641 3.9659233 4.336516 1.0926671 0.3085971 3.6111228 0.9954956 0.91010725 -1.4592254 -0.2500704 -1.439554 -1.4801325 -3.5094268 1.1058056 1.9053799 -0.8432195 0.93286926 1.4484262 3.0166183 -2.3466244 1.956434 2.8352377 2.3276145 -0.9369305 0.9878756 -1.5526075 -2.9811366 -2.3250349 -2.6252768 -1.5951737 3.1994607 4.978536 -4.329248 1.9219067 0.2180791 -1.0953182 -0.86745954 1.2580305 -0.7446525 0.3174609 -4.653764 -0.7075382 -2.2555776 -0.11376025 -1.9354281 0.6676309 2.6122763 3.8528788 -1.10999 -0.082147375 0.113823235 3.9707575 1.2598677 -0.18301564 3.574792 1.8174446 1.8435402 -1.0370933 -2.1067677 -0.12391235 0.21579339 -0.44485334 -1.1114922 2.3453186 -0.86212206 0.041979495 0.094442695 -0.7935046 0.7248387 -1.1172401 -2.0227935 0.21701986 -0.46775764 -0.37607825 1.6747285 0.06786885 -2.2749865 3.0138004 -0.96876204 -2.1749144 -4.8184876 -3.243132 1.6962296 -1.0096021 2.3494153 3.5803852 2.2439053 3.2942982 2.789669 0.044586577 -2.8816533 2.4205601 2.2653937 -4.3781576 6.988223 4.209364 0.6364769 1.8237115 5.1160913 0.2842778 -7.313828 4.0457954 5.1210036 0.8743384 0.75965846 -1.4303706 6.5363903 1.2272041 -2.0372677 0.39081854 1.3674443 2.3303494 4.7135944 -4.275708 -0.5523532 3.3648374 -4.691074 1.2496848 2.1380908 -2.2102313 -9.054666 2.0481212 -0.50118 -2.8603373 3.3962514 1.8794533 3.8860495 -2.3650992 -2.216248 0.3553859 -5.9407487 -2.1571531 0.46215546 -5.2216516 8.164665 4.5669875 -0.6833349 0.8870115 0.27199882 0.6593885 4.2341175 0.8929766 1.0976653 -2.9376469 4.3961053 2.6903539 -3.722685 -2.231045 3.628518 -1.6664567 -0.68879837 -0.5303278 5.406578 -2.4659364 -3.9882038 3.4013922 -0.8214588 0.1479091 7.582421 1.7685151 -0.17495851 -2.1430082 -0.18338698 -0.59682 -1.031911 -0.9319743 0.7504233 0.76763713 2.537204 -1.923121 1.5531104 0.5589946 -0.39084044 0.57728654 2.5647016 -1.5415499 2.6242535 1.9078515 1.3074998 2.8477468 2.6729305 3.6553369 3.3376787 3.4605951 -1.1570612 3.16091 0.13268137 -0.6279063 -0.2602396 -4.811419 -3.07176 0.34255874 -5.4683914 -0.49815726 -0.051531553 -1.4246804 -1.3337504 -0.28330842 0.111432984 2.9927843 -2.2794728 -1.7277006 2.1632473 1.3068256 0.06779691 -0.91379666 -0.7421898 0.5277742 0.5115663 -1.6015239 -1.2886877 -0.723438 -0.039642256 -1.4159588 0.35993907 -0.41551822 -4.1667333 -0.23890042 3.9549403 2.9954123 2.5814338 3.029068 -1.5940375 0.7582322 2.057771 -4.5513515 0.3281533 -1.8483508 0.50667757 -1.7286493 -2.442833 -0.32502487 -1.69555 1.8977934 2.609928 1.2010663 2.692449 2.2094088 -0.46432656 -0.97191274 2.208408 4.004272 6.464348 -4.242413 0.8216062 1.2714841 -2.850973 -3.4073348 -3.7952738 -1.1659746 -2.6667662 2.8296592 2.8061147 -1.8081033 1.579051 -0.94110805 1.4166124 -0.19775772 4.6449695 -1.2767938 3.4825068 -4.779876 -1.7058873 -4.887541 -0.8485866 3.2821765 3.226226 0.39514285	Ovothiol C is a L-histidine derivative that is N,N-dimethyl-L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. It has a role as a marine metabolite, an antioxidant and a radical scavenger. It is an aryl thiol and a L-histidine derivative. It is a tautomer of an ovothiol C zwitterion.
66416	2.8832114 4.835791 -1.8175256 -1.39264 -0.6826954 -8.304146 -5.6805525 0.15502916 1.5051795 4.8821125 7.35078 -6.661871 -2.2097244 11.294784 4.559867 -0.3896039 6.7930255 -1.6407135 -9.848409 7.619481 -7.66128 -5.4929266 -5.2409496 -4.3244576 -4.9577475 1.3532792 -0.41666222 12.604005 -2.5912342 -2.8263984 0.5154924 2.008723 1.2245376 6.2281775 6.2905936 0.91672933 -0.79973835 5.270381 -2.8461835 -1.6141118 -5.760002 2.5312757 7.927738 -0.52284485 -0.02377811 -4.112058 6.1900754 -4.28152 -2.2748308 6.7237563 4.8124743 -1.3550769 5.555763 0.7083012 0.72912747 6.3480215 -3.6182792 4.156472 -2.9191341 -0.24239637 2.7141767 -3.7679043 -3.8936806 5.602471 -3.7574406 -1.1292135 0.9372443 2.7020967 2.14983 -1.4066558 -1.7849728 2.064343 -0.92407763 -0.060519397 2.0426016 -6.4996414 -6.333914 10.696865 6.793886 6.45015 0.06513639 -3.6891403 -1.1506385 4.723945 1.5241526 -6.213096 1.338527 -2.8804965 11.453449 -4.1212115 2.925408 -4.997331 -4.7403793 2.5683808 -0.5614597 2.2999382 1.8405241 -0.8864347 -4.614219 0.2730031 -1.3056259 -7.1376214 -9.527199 1.2480177 6.806422 3.3263607 -6.2469845 -7.895717 -2.7300415 5.9706516 -8.844383 0.6074009 5.308848 -1.6414216 7.5254984 -5.7628794 1.3844367 1.1964675 3.272204 8.776331 3.8349774 2.0815551 -5.234862 -4.895913 9.224544 -9.160488 9.512319 3.4107637 -4.2141614 5.8170176 2.8761296 0.9625177 -8.136864 2.9640803 7.986522 4.226779 5.515097 -0.28607005 4.6989403 6.58995 -7.029934 0.5256325 1.011921 2.936036 5.294737 -3.2855384 -5.4916086 4.3973665 -4.43 1.7967272 2.3622756 -3.813203 -4.3025255 0.3501825 2.414139 0.17532781 6.110241 1.2147603 4.8146744 -4.420975 -5.382526 0.8838379 -7.231717 -1.1418132 -5.1610813 -3.2165952 9.55334 1.6345394 -3.9628587 -3.525385 0.3601328 2.048466 4.325974 -0.6077495 -1.8760561 -1.915406 1.5140992 6.4639645 -3.0488944 2.9943285 -0.0017760098 6.467214 -7.3667507 -0.6140225 5.452492 0.21136014 -1.540827 -0.6806121 1.1785619 2.3238938 7.736836 3.5232325 4.7844415 -2.4846506 -0.81991017 -0.6785319 5.8569083 -0.14038897 0.6027439 1.7696375 3.2362366 -4.535387 6.083492 5.4882193 4.891422 5.381384 -0.109356016 0.31845117 2.1595168 6.735012 -2.4456706 1.271617 -3.5443351 -2.6920009 3.8179288 3.5565689 -0.12410582 -3.0421875 -2.432296 -1.3647265 3.5394452 -7.6714725 -6.188647 -0.16552109 0.18574706 -6.53799 0.20922664 0.48010144 1.4653821 2.5251982 0.22589676 4.2016935 5.118206 -0.047260642 -0.9792362 2.1901245 2.7541199 2.1133218 -2.8779953 -4.6412354 -4.065054 -5.2160544 -4.1455894 2.0792198 -4.7051315 -1.1057112 3.8986979 1.85205 -3.2236826 -3.6138566 0.66847336 4.597899 1.3497406 2.7218955 -3.0748637 4.819099 4.790729 -5.9697747 0.7277771 -0.8731672 -4.8751755 -0.14483747 -2.749521 0.94404113 -7.804135 -5.793281 -0.33890277 -0.49858576 3.1549585 3.0920916 -0.5098149 -3.1642213 -3.066653 9.348728 11.412727 -2.8509786 0.006965518 -1.2479509 -0.17228106 -5.7210307 -9.903476 -7.4626727 -2.1716712 4.7316327 3.7550387 -8.630392 -4.4464207 -2.8719826 10.448651 3.6116898 2.3380268 -2.9683096 12.08313 -0.9024956 -0.7525931 -8.140958 0.96793914 -3.359939 3.2997446 5.909984	17beta-estradiol 3-sulfate is a steroid sulfate obtained by the formal condensation of sulfuric acid with the 3-hydroxy group of 17beta-estradiol. It has a role as a mammalian metabolite. It is a steroid sulfate and a 17beta-hydroxy steroid. It derives from a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 3-sulfate(1-).
6398448	0.33333665 1.1260097 0.21072358 -1.6250172 -1.1087637 -3.1952348 -0.40544915 1.2196163 -1.2915205 0.9794211 1.9572761 -3.264762 0.33164093 -1.1412278 -1.7011642 -1.6064634 -1.9238532 -0.13323095 -2.599405 1.3804973 -3.428218 -2.296672 -2.148153 -2.2201152 -0.91875154 2.0127847 0.07926126 0.15142307 -0.98672134 -2.3025055 -0.58558863 -1.939863 0.92969215 1.1995763 1.5788925 0.36032876 -0.78485006 1.3537443 0.6186855 3.868755 -1.505007 -1.3916519 -0.7486457 0.31742075 -2.026096 1.4236274 -0.15194137 0.087225825 -2.4173844 0.36742803 2.502246 0.33756584 -0.058394693 1.2874677 1.3967335 0.37920514 1.1051502 -0.48552507 -1.1904123 -0.5902548 -0.548598 -1.3634001 1.794744 1.5631334 -1.531613 1.5823165 1.0251449 1.1697484 -0.53964895 0.41545403 1.0076329 2.246667 -2.6977537 -1.2719907 -2.2936847 -0.22067907 -0.6412888 -0.81996346 -0.41046977 2.2492933 -1.8716139 -1.8042008 -0.83747303 1.039433 0.9785096 -1.4598652 0.23163533 2.698914 0.060710043 1.1923033 -0.83191544 0.13654017 -1.1586426 0.9610367 -1.6012375 1.3073066 0.5630739 -0.848353 -1.5944235 0.3649087 2.195307 0.40663117 -1.128515 -1.0863898 -0.913897 -1.8818545 0.6270626 0.13231319 -0.45395988 0.57601523 -0.26194042 -1.2809607 -1.5903611 0.4367578 1.3686829 -0.21698044 1.9629537 -0.39886117 1.7647119 1.1605921 1.223582 -1.1036578 -2.6304595 -0.6026106 -0.02241148 -0.87863433 2.380769 2.7235732 0.44004714 -0.91305614 2.9413347 -0.014820542 -1.1777754 0.85441625 1.8049972 -0.08112572 0.056785468 -0.35296994 3.5678687 -1.1718612 -0.17145443 -0.056669462 1.297585 2.344195 3.114658 -2.306887 -0.37185013 2.0602953 -0.5807454 0.578732 0.39159074 0.43490666 -2.2682052 -0.66611314 0.21298347 1.0390631 2.7759676 1.23771 0.52598757 0.02047278 -1.4831465 0.60875076 -0.41611993 -2.0508385 0.61573255 -3.4365768 2.9122894 0.96511173 -0.4993449 0.45468867 -1.146417 0.8213685 0.5538237 -0.48312134 0.45603132 -0.8511355 3.7139366 1.2658697 -1.2390555 -3.9125 2.4433887 -0.57051444 -1.8184708 -0.6428062 1.9218584 0.1427128 -1.6106594 -0.17727712 1.8779093 1.2491237 3.15522 3.18388 0.6492504 -1.3869035 -2.2877383 1.3039885 0.5921817 0.57450974 0.37994298 -1.6959952 -2.5672634 -0.79952776 1.2644081 0.8670612 0.22481126 -0.6705382 1.5406476 0.3913973 1.6027036 1.2171016 0.15808457 0.32756722 -0.12095569 0.8773801 1.4789158 0.8338789 -2.0669096 0.09348844 1.4487361 0.5361542 0.011945978 0.303232 -1.2934377 0.9224548 -4.1579146 -0.37419882 -1.3030192 -0.8877273 -2.5383072 1.4982588 -0.57745147 2.5533278 -1.8983411 -1.2663985 1.6629467 0.07567069 1.6567265 -0.6728815 0.6008268 -0.06651655 1.7877122 -0.3077553 -0.3570559 -0.39282578 0.63398117 -1.5911298 -0.63633907 0.5597556 -1.3003432 0.8422148 2.1458757 1.6806134 -0.38482895 2.0973058 -1.1377745 0.7798707 2.0073009 -3.1502986 1.3417642 0.038992606 0.3516067 -1.69028 0.50960666 -0.3537888 1.1191801 0.4174582 1.8227153 1.1214266 2.645113 -0.9524352 -1.3399086 1.061927 1.9156002 2.009604 2.5587053 -0.5203572 1.3519477 -0.05956219 -1.653193 -1.2144437 -1.1471267 -1.4963797 -2.0057504 -0.3341492 2.8396716 -0.9634099 0.2692287 0.64863074 1.040277 -0.66758233 4.7284703 -0.1663624 1.1443152 -1.99944 -0.776003 -1.8312607 -0.7518548 0.99811906 2.6931844 0.5581933	L-selenocysteinate(1-) is a selenocysteinate(1-). It is a conjugate base of a L-selenocysteine. It is a conjugate acid of a L-selenocysteinate(2-). It is an enantiomer of a D-selenocysteinate(1-).
23681451	6.3359237 9.277389 0.64927644 -8.050755 -5.4135623 -9.383926 -6.544817 4.4813566 -7.234478 5.897316 9.478177 -9.553642 0.8789673 3.2921865 -1.9952307 -3.012416 5.497265 2.0175967 -8.955364 8.045249 -11.400606 -2.7493298 -7.78489 -10.512822 -8.0488205 2.0369363 1.5558437 14.82437 -3.33285 -7.4786835 0.10402445 -2.373943 -1.4130634 8.550217 11.212249 2.2813473 2.128402 6.146966 -0.8333609 5.3194165 -9.574342 0.026322573 6.389011 -1.866658 -8.864696 -0.5438164 6.5468535 -2.9235017 -4.3420954 3.9262228 13.359774 0.19873747 1.9385359 2.4787738 2.9037747 0.4561674 2.7675052 -1.8543725 -7.4295936 -2.088655 2.078953 -7.489907 0.99247617 12.7986555 -2.1018517 4.548276 0.31003028 2.051999 4.8734107 -1.9688625 -2.6544657 9.048989 -9.476913 0.692691 -2.1805441 -3.6770573 -7.024258 9.943031 3.8727 8.81676 -7.102964 -5.6828284 -1.4218657 8.816885 3.1442306 -8.69413 4.7453914 -0.0026394196 16.505941 -5.4145293 0.468022 -3.3514242 -1.267112 4.8495045 -5.6226144 7.162782 0.15622318 -3.1595628 -3.8373053 0.054200552 4.305345 -4.852312 -9.432705 -3.4524136 0.84073645 0.4269606 -4.8705535 -6.705054 -4.425112 12.2332945 -4.8397994 -3.9141078 -3.9373808 1.3189524 8.58338 -5.2747917 2.3153033 3.3373742 6.934312 7.4655576 4.476837 0.6556395 -8.854319 -1.5887551 7.5398736 -15.774188 14.439171 11.625522 2.154779 5.655201 11.403576 0.2641352 -15.62456 9.346736 11.512984 1.932576 4.8798895 1.0870811 11.592804 5.168857 -3.97515 -0.30684635 0.48608735 7.0965776 11.882112 -12.065926 -5.353746 12.913649 -5.211442 4.2167683 4.046408 -1.4901109 -10.97855 -0.2705819 -0.7793623 0.10143434 8.157209 6.3441167 9.118587 -6.9631653 -11.659447 -0.9785423 -11.06616 -7.870195 -2.827598 -9.789146 18.243505 8.59325 -8.205532 -0.34525353 -3.0873978 3.686644 6.0678735 1.5993056 -0.25612515 -4.958096 7.403332 8.676741 -10.001692 -7.0576 7.890285 2.0592968 -8.153347 3.2968855 6.918833 1.0352461 -3.7523906 2.3983202 0.078952454 6.071658 11.473836 9.399561 5.0025067 -6.2742686 -4.738933 0.6703675 6.147682 2.777473 1.4288269 3.0820334 -0.975855 -3.4053764 5.1245623 10.025897 3.336158 2.0966423 4.928158 1.5972546 3.1279123 11.151252 0.9211987 -1.4727944 -0.38247618 -0.42485988 5.500435 3.389365 -6.135769 -3.888916 2.5635672 0.9865594 4.7483335 -6.1231837 -7.3266363 -1.6199398 -12.238842 -2.1772451 -2.4958084 -0.6214182 -6.9728436 3.731391 0.13078004 5.3267393 -2.089001 -2.09851 3.9756925 3.9405465 5.258574 0.7750906 -1.5167128 -1.5730592 -0.72598124 -5.1619644 -5.0698953 -0.03918028 -2.45343 -3.956575 2.4430377 2.3738031 -9.567452 0.13778448 9.562475 5.2627373 4.562038 1.022999 -2.0574849 5.2365284 6.732036 -9.842624 -0.62578356 -4.255783 -3.7887144 -1.5342376 -5.1023912 0.024341315 -2.6232848 -2.539078 -1.0404906 -2.0795746 9.259473 2.0015886 -1.9151279 -1.635425 3.3601627 6.2270875 14.770868 -2.5500116 -1.4241232 -5.3967037 -4.742712 -5.450502 -7.9635854 -7.543953 -8.494054 1.7827123 6.7273817 -4.7512207 -0.7111973 -5.202238 6.0612173 -0.026297659 9.598741 -0.67136127 11.833626 -5.896192 0.52858055 -13.320563 -0.9319035 -1.6658537 2.8214328 8.181615	Fosinopril sodium is the sodium salt of fosinopril. It is used for the treatment of hypertension and heart failure. A pro-drug, its phosphinate ester group is hydrolysed in vivo to give the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It contains a fosinopril(1-).
56663001	-10.026809 10.949443 0.88727474 -6.3454943 -4.095782 -20.779902 -17.242655 -6.1612883 -1.9127052 3.2196488 23.109844 -20.886986 -0.29130805 30.708324 13.522662 5.8815494 6.7389097 -1.5925431 -34.422398 21.034271 -9.517302 -10.445123 -0.9924612 -15.305682 -9.249679 0.9109785 -4.0688972 25.795858 -1.6484215 -4.067977 12.720568 -8.360039 8.837262 13.199308 7.047733 8.593381 -2.087174 8.162162 -3.6187575 -7.187182 -7.6100783 9.67254 -6.0817823 -14.345352 8.177306 -19.114233 16.345446 -12.014418 3.693491 19.244604 15.911296 -7.9714003 9.59866 6.207458 3.8188903 4.0035877 -7.1033087 1.1694435 -11.795698 -6.5075254 -8.520144 -8.899413 -6.7029347 18.37609 2.217522 -12.96786 9.416785 1.7602413 3.6004663 3.9792795 0.9368144 5.341197 -1.4864808 5.834549 -4.0113997 -5.69757 -21.327963 27.67614 16.727757 16.734064 -4.7735176 -11.102483 -1.2994487 -1.6667742 4.5108013 -8.988457 -2.3199906 -7.461163 33.613876 -5.6311803 -6.632352 -15.285709 2.798245 1.2711004 4.4463553 10.953323 5.8257623 1.7822351 -4.7721977 -2.485948 6.3390074 -17.31639 -18.422419 -10.817762 9.802945 7.5950446 -3.030387 -14.599181 5.450554 5.7335577 -9.745846 -9.395749 -10.959062 -2.2846558 22.18977 -9.067999 -2.369028 2.3730166 6.373523 7.133133 12.223787 3.27435 -13.2141 -3.3575513 20.695444 -26.29412 18.887472 17.40553 -16.430515 5.5228496 5.2514005 3.4363916 -22.860771 6.569986 23.61874 10.274668 -1.157595 -5.097581 13.294711 13.987625 -12.122287 -1.5352 -4.3636556 8.261377 24.959171 -23.095602 -2.9571896 5.523676 -13.521351 6.998376 14.229271 -3.4905322 -31.044376 8.098038 -2.267016 11.567501 19.460638 4.073213 9.7831135 -17.784655 -16.861046 -1.8072604 -6.7782617 -8.365714 18.206776 -6.9852285 27.206339 15.605475 -8.924689 -5.458995 5.1389112 7.1187606 13.067794 -7.106906 3.3631215 -4.834816 15.829014 12.314903 -14.960769 -1.2232647 3.5589247 0.11630757 -19.493582 -5.613441 13.199084 -4.3560944 -6.645222 3.7463367 5.2030816 5.2169657 5.655877 -1.0489421 4.6023393 -1.8986738 -7.837518 1.62092 7.297845 -6.6210785 1.2053747 -3.1263757 8.743463 -6.7823997 11.074266 11.316169 9.331881 -0.6393003 -7.1913123 -2.911644 7.5785565 8.133645 -3.402616 5.17832 -3.186736 -3.8060327 4.099224 7.538156 -1.0172908 12.405069 3.304374 -7.264899 12.349441 -20.24819 -11.600974 3.9981446 -17.795341 -7.995065 12.102771 -0.90964955 -0.9399438 -4.836923 9.735411 21.729008 1.7082751 -5.3592715 -0.111245155 -0.44223824 -4.9776387 5.6269774 -7.6312776 -4.3914037 -0.370045 -10.715902 -3.6904018 -3.0747852 10.562799 -0.744259 3.60035 -3.2577493 -6.62563 3.333939 -0.027754515 13.766604 12.298427 2.3426535 -8.480304 -2.6124625 3.6520314 -17.283833 0.28460854 -3.2605104 -7.3449545 -11.392807 -5.899491 8.283784 -11.415597 -1.5438368 -4.8760386 2.098998 3.601883 7.203323 7.2901974 -11.197404 -2.415863 13.88594 30.999048 -0.50576365 12.008967 6.2294283 8.055425 0.9634299 -22.53447 -14.667187 -18.728876 19.244806 20.258549 -12.318076 4.854744 -1.8797021 16.63706 -0.90254873 3.2622328 -0.21505466 25.81793 -13.600148 6.262986 -15.607161 -5.01917 -6.79744 5.687603 15.004204	(+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol is a natural product found in Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a furofuran, a primary alcohol and a secondary alcohol.
126456441	2.2223175 29.13275 0.5320119 -24.423304 -8.179787 -37.878788 -5.7845078 18.81731 4.3924484 27.131506 25.553728 -22.269619 6.6710525 15.474208 14.477317 -20.352074 17.72842 -5.283479 -65.225266 4.5094943 -13.9999 -35.29988 -28.228153 -33.498142 -25.441038 1.1749171 11.340807 53.09253 -16.370567 -29.777683 -1.3598393 -4.373132 6.246136 20.237898 48.179535 17.454166 -4.5064483 30.875402 -1.0579908 -1.8588523 -0.4032365 -1.7328334 -7.358174 -25.567509 -33.734463 10.61176 2.4206061 13.87045 -5.4561434 34.216946 36.61771 -11.948042 35.223392 29.501404 37.309048 -13.194285 -8.900925 4.435528 -14.609013 -27.76853 19.114906 -30.531816 14.972193 44.4508 -18.854153 10.392316 17.28774 -8.823803 25.417873 -3.6100588 15.256117 21.667204 -50.9465 14.997233 -11.075522 0.19274151 -42.178905 21.95191 12.824274 -4.956108 -30.02367 -10.445139 -12.363933 14.855191 9.7106905 -6.7786493 22.051228 3.6075983 37.08345 -12.19801 -7.174368 6.7391915 28.027763 7.9610467 -6.096727 0.34222245 31.335535 -1.0027525 14.870387 -5.083212 27.81746 4.4358654 -38.10681 -17.387316 -8.157285 9.106045 -5.990322 -1.8011422 18.943964 26.472038 -23.784979 5.4739847 -33.236946 -4.792293 13.142526 -18.493652 -21.86372 14.395302 28.886633 40.671246 37.94375 11.296478 -5.421531 9.118373 16.66592 -63.007374 49.963505 42.249695 -17.989508 38.884586 21.792643 3.472614 -44.86042 39.20601 54.849754 -6.31578 6.0943723 6.9968095 76.16416 39.300423 -26.510895 -3.1625066 -3.02025 29.012707 49.504898 -78.07269 -12.387163 39.043167 -55.49204 9.994923 0.62852615 4.9011197 -61.456436 21.815657 9.695741 4.627961 41.791595 54.200665 71.18603 -24.433407 -60.683434 10.285094 -28.521767 -26.403215 18.653643 -8.355398 43.6841 33.99571 -36.147556 10.486022 24.000431 46.469933 10.318741 3.3433006 -23.21863 -11.5711155 60.94954 42.821266 -16.538269 -23.412346 -12.108644 2.2482045 -33.598965 0.61593515 30.03571 7.447054 -5.4894266 -6.2207513 9.170387 6.5680046 12.416982 47.262287 16.614698 -8.551306 3.986947 15.3219385 23.888784 2.9488373 1.6295828 12.581123 -11.112038 -2.1468828 25.293884 32.44716 9.534117 -4.810575 3.5567453 -9.754122 11.096974 15.427454 -9.542451 4.9294395 -6.448169 -24.529198 2.2198048 5.949417 1.3569618 1.6373401 39.216034 -11.695971 -8.431051 22.826359 -20.638992 26.070488 -45.129528 2.7205017 -24.221659 14.863166 -0.7931118 16.525635 3.8703105 15.292381 -14.393228 -16.70094 9.182866 0.89086926 27.980907 -17.318161 -31.827848 -30.483414 -2.996908 11.42461 4.0160446 -19.82727 14.1864195 10.648107 -4.4018397 -10.370406 -10.393326 23.642517 16.943365 3.4174135 0.5108809 10.479608 9.824206 -0.24357048 14.764059 -38.72936 -16.38725 -0.86645687 -7.7731314 -36.72272 -8.849338 -5.362227 11.106171 11.974945 20.238235 13.52075 26.827765 -17.365055 -9.455204 -2.197487 13.572508 -1.0888338 27.37973 43.411488 -8.544944 -17.79665 20.451277 9.648519 -21.706505 19.6585 -18.423836 -3.9234402 34.45242 -18.396454 -7.1414604 -9.314481 42.675163 19.877296 32.263412 -3.583623 37.376133 -4.4949336 4.5902615 -37.111282 -6.353352 12.725236 20.01625 15.694095	4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl as the glycosyl component. It is a conjugate acid of a 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate(4-).
53262353	-2.7024746 3.705682 2.6979125 -4.373322 -2.0251672 -13.738287 1.6900032 0.38348937 4.523215 1.883609 3.2137706 -4.5212526 -2.9033499 0.38672084 0.098078 -2.6280138 0.4077071 -5.837588 -12.99792 6.871693 -7.6555176 -10.172676 -6.711169 -5.9023275 -5.3973527 0.67899084 4.387418 5.75457 -0.40583718 -6.073258 1.9440486 -4.526141 0.7275516 7.196935 9.394332 2.8382065 -2.505966 6.0579104 0.9917882 4.8090615 -5.0264244 2.117866 -2.233835 -0.72217166 -5.0911074 -1.410513 0.70520985 4.0384293 -1.5916511 11.900598 7.892598 -0.57066905 5.457717 3.12121 10.095932 -0.8590337 1.171849 5.772609 -2.5463703 -2.2023122 2.0107396 -4.479939 4.046936 4.4682426 -6.413698 3.1703298 6.262337 3.0486486 0.85741454 -3.4411755 0.65952027 5.511744 -10.042011 0.30753577 -3.822451 -3.3122911 -11.591295 3.391038 0.40796435 4.6637225 -8.327125 -5.279842 -5.108039 3.2707148 4.4373317 -4.256377 2.8735232 4.6352816 6.658412 -0.17801774 -2.6082196 -0.10792568 -1.3710322 5.8111305 -2.872695 0.15746269 5.427388 1.2553409 -2.5233533 -0.867427 6.3021345 -0.2935407 -7.7672744 -2.0165741 2.7684803 -1.1881666 -3.37058 -0.3697474 -0.61227846 5.1511817 -6.0306396 -1.1993957 -2.040992 0.3482162 7.1442685 -5.146075 -0.35166174 5.063433 5.2195864 5.9066033 5.7422166 0.4967135 -5.9278154 -2.6678572 5.17469 -11.778297 13.484654 8.7117195 -5.6261477 4.8266253 4.708879 3.17019 -10.767976 11.658928 11.36483 1.2782967 0.6054975 -2.3323612 14.228753 6.2278953 -3.930824 -1.9080093 1.5493114 5.2069383 14.0647745 -9.025619 -3.3558493 9.764226 -7.4504876 -0.6652968 3.317599 1.5210029 -7.9045963 3.6779985 1.9286566 0.6057393 10.744499 5.2209764 12.018786 -3.8853314 -12.739481 0.50616074 -5.8048515 -4.3345203 2.7046936 -5.039383 16.552916 6.064187 -9.016243 0.62099475 2.758276 8.263438 4.7069902 0.6097976 -1.9181075 -3.2166913 11.572685 11.257441 -5.2752676 -7.052501 -1.2593828 0.8305248 -6.178537 2.9023075 2.0671237 -0.8125105 -1.2371454 -1.5161004 3.351005 2.5881927 7.231447 5.2902994 3.0186343 0.33547586 -0.44227535 2.193506 3.1964073 2.2135317 1.7993819 0.42345113 -2.6054263 -1.3945231 3.576527 9.52757 1.1996034 -0.6118687 3.0113144 1.6003294 2.0456383 4.738142 1.1304817 -3.593403 -4.038847 -1.0991641 -1.7066567 6.2044964 -4.471224 -0.1639977 4.0301466 -0.94112486 -0.46228385 1.5155166 -4.0557847 5.951728 -5.931193 -3.7989025 -4.8119693 3.4399977 -1.9012485 5.481517 0.5417906 3.4919205 -3.488237 -0.7719663 1.2390835 0.73113465 5.737291 -1.011768 -7.359002 -1.6296998 0.6917051 1.9425344 -0.058170006 -3.0826855 5.24183 -0.45662326 0.018722601 -2.508582 -4.1632376 -0.6948187 4.853713 3.2540004 -2.6072807 4.1890793 0.3559642 3.3592858 2.676148 -7.106627 -0.42891243 2.9588208 -1.5063409 -4.57709 0.3922013 -0.6966061 1.3069671 -0.12417057 3.7279577 5.0968184 7.5224223 -3.628878 0.7692595 -0.8191183 2.8056123 3.3470616 10.497266 5.2167497 0.24537499 -2.480313 1.6793121 3.0921485 -3.165629 -0.067919165 0.095193446 2.6148362 7.7657237 -3.680046 -2.5094936 -1.0662688 6.3489695 0.60477847 8.877323 -3.8122334 11.122278 -5.224351 0.016121656 -11.720801 -3.629565 -1.1965151 6.0865984 2.533319	N-acetyl-alpha-D-muramoyl-L-alaninate is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-alpha-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-muramoyl-L-alanine.
25244806	3.4922395 15.937517 4.113492 -3.6035802 4.1582003 -25.193478 -0.8913907 11.120888 8.804424 6.1343718 8.628785 -14.144084 -7.0726423 9.500474 2.1463063 -7.636092 2.476343 0.51531357 -30.096169 12.444224 -15.615651 -16.812769 -12.3145685 -13.436512 -12.338822 5.5696316 0.2293233 13.679102 -6.0884433 -12.020573 0.49790132 -5.8367863 1.5271215 12.730672 22.166117 5.121543 -3.0037947 18.17256 -2.3908844 2.8179855 -12.010486 -0.17859524 -2.484315 -4.7338977 -14.006522 0.54686964 1.7697548 6.1050897 -1.0462686 15.683934 19.02742 -1.5924817 12.470999 6.969231 16.1868 -8.81809 -2.7543144 -0.7918934 -9.243119 -5.059147 2.7338767 -12.916755 4.2043977 14.31434 -1.5146537 1.9092296 3.9494739 2.8603377 5.971137 -6.5600533 2.006476 5.1051693 -14.69543 9.434863 -2.4380772 -2.6180038 -18.496359 14.960764 2.1354864 6.417466 -11.265769 -11.413677 -1.2402008 6.4554596 1.9383122 -3.9031208 15.65726 8.194262 16.820341 -8.446268 0.086168334 2.6151998 4.9641743 1.229517 -6.314079 -2.0197964 11.521717 -0.68118376 5.571364 0.7761518 10.574124 5.924991 -18.25061 -2.8667002 1.684151 3.2694213 3.3531065 -1.6633848 4.260324 15.729842 -13.327649 1.635644 -5.4174566 -1.7698557 18.393234 -4.7562914 -3.1362534 2.104437 16.90669 12.794514 20.149801 2.4009914 -23.872444 -3.9996197 10.400069 -27.699747 24.884995 17.811714 -4.9436584 15.605492 12.149288 -0.031975675 -17.031536 17.963032 28.120811 1.9826608 13.224114 1.183694 23.726929 14.424816 -6.7441473 -2.7823772 2.51399 10.355095 31.397728 -15.706086 -5.2931886 26.140858 -17.807539 3.0092142 14.408038 4.748809 -23.018696 0.25345385 -3.3853307 8.904297 22.326332 18.640743 24.997135 -6.5131416 -19.422329 3.4787602 -18.562159 -7.8279896 11.062532 -8.453986 31.983976 12.252672 -17.459248 3.3526618 10.757378 16.911514 8.618052 -5.120052 -3.812155 -3.0543454 23.821861 12.662804 -2.8067348 -7.627186 -5.860962 3.383351 -12.689635 -1.539438 7.9871564 -3.2087255 -0.6930378 -5.120419 7.7624087 2.0694222 11.108693 16.30361 1.0928533 3.655539 -5.2855144 7.584915 4.7511945 1.0739768 -0.9320126 2.651951 -9.322063 -7.481883 9.302153 16.4424 10.234345 -0.30528694 0.67029923 -2.0345457 5.9142303 12.51533 1.0878762 -2.6866424 -3.1896899 -4.437724 -5.701052 5.912295 -5.1826935 2.1896286 12.48997 -8.3143 -6.70561 -4.167272 -5.9491696 8.80244 -17.9218 -9.972876 -12.051133 -1.1385295 -1.4063994 4.1372375 0.70952916 8.241762 -0.769836 -1.2115873 -1.5470308 -1.794864 20.346216 -2.0262563 -11.967976 -4.599217 0.95485055 -6.640495 -1.7159431 -6.1911774 12.765666 1.4907819 2.8641808 -6.506762 -5.393307 2.1092968 11.044489 4.9678383 -2.0546665 5.3880897 4.648862 8.710093 3.144944 -21.270264 -9.388011 0.5697819 -3.2706287 -7.809882 0.46860096 -4.6908855 6.4640894 -4.852874 4.0730596 -0.6854318 11.636128 -3.450664 -0.42301124 0.12989137 4.6685724 -1.3488584 18.56118 17.466505 -0.4665969 -13.516529 7.908214 2.858402 -0.71087855 -8.882975 -7.413801 0.064487785 15.117245 -8.294177 -3.0336957 -8.583865 12.968733 3.8199644 9.361681 -2.6861358 21.100483 -6.6730638 5.968971 -18.117731 -2.8055444 -1.7921668 8.101389 10.135329	UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine(1-) is a UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine.
53477586	4.191363 5.804375 -5.0740457 -1.1394796 -4.7487097 -6.502949 -5.7174754 -1.0882964 1.4801593 8.842534 6.6566567 -7.4590774 -0.73950243 10.500326 3.0299482 1.0196332 11.07688 -2.5400941 -10.829768 7.937119 -6.0241065 -8.109156 -8.047096 -1.6444407 -7.844888 1.4113897 -0.57624483 14.506382 -2.268715 -7.4748363 -1.1776707 2.4820862 0.39425248 6.72764 8.462383 2.2658105 -2.2277575 5.482533 -3.7317276 1.9623512 -6.6704793 3.8366985 9.766783 -1.2821845 -1.2956921 -3.771099 4.0561433 -4.1582294 -3.7692819 5.0629845 5.5990295 -3.8137903 4.80507 0.22096421 3.488688 6.6109324 -1.0222235 4.7335005 -1.9971423 -0.16653588 6.052409 -6.1673207 -4.092849 8.551313 -4.0003657 -0.986782 2.0001156 5.339883 1.2706407 -2.0559082 -2.3786914 3.2788196 -5.240826 -0.4974825 5.1296215 -6.2805505 -3.6468773 9.891801 4.8855524 6.260327 -3.0354764 -4.5421014 -1.7147596 8.378114 1.7444556 -6.7650247 3.1904197 -2.4950275 12.894655 -6.325891 3.181689 -1.6892157 -3.4586658 3.2146702 -2.6159093 5.657219 -1.2127664 -1.3061306 -3.8113005 -1.7412329 -0.12199405 -9.671893 -9.518806 -1.0374511 6.6625504 2.5719626 -6.263307 -8.251411 -6.053884 8.588841 -8.787207 2.9065726 3.2190921 -0.993489 6.6897626 -5.2440658 -0.13751638 -1.144228 3.8226264 6.7761946 2.4342039 2.1062448 -4.8469453 -3.775922 8.150685 -9.355519 9.9061365 5.6077895 -3.885771 8.621749 4.8004036 2.111685 -8.707215 2.392141 8.8295555 2.596878 5.421771 3.7951488 8.726114 7.8004894 -6.4917626 0.6583169 -0.11360447 5.183804 2.5352457 -4.7172008 -7.539492 5.543651 -3.9002285 0.85711074 -1.073834 -3.2168424 -6.542553 1.2412747 3.3286052 -1.3193455 7.641185 4.41846 6.3058777 -3.706486 -7.4952765 2.5891924 -8.455863 -2.5828924 -9.259147 -4.1945853 10.908307 1.9908813 -5.499158 -2.4466858 -0.5044516 3.1910648 2.6968265 1.6938694 -1.8491708 -2.9341414 1.6361252 8.137072 -2.4050264 3.5879016 -1.1485401 4.756144 -9.248576 -1.6368812 5.3202825 0.6548725 -4.0053926 1.3204429 1.8962016 2.8326273 9.15808 6.41895 6.749312 -5.760964 0.3612968 2.6455534 8.596021 -0.19682965 1.5768508 1.4948009 1.2465003 -2.8140721 5.528691 6.8395905 5.3465004 6.523963 3.027815 -1.3604401 1.9771817 5.9478464 -0.34093904 1.308598 -1.853688 -5.320139 5.2269125 2.7043366 -0.9539894 -4.146799 -0.22258793 1.8140619 5.0664816 -6.6355004 -3.575009 1.16177 -2.0014274 -6.587785 -0.92738324 0.27854437 -0.35378566 2.9501529 0.8605132 0.4750361 4.8572173 -2.5336652 0.22807607 4.1511393 3.6493797 0.5124997 -1.7685503 -7.8705506 -4.8213882 -4.0609264 -5.368313 3.04608 -5.364843 -3.5242147 1.8418825 4.511687 -1.6742208 -4.6942825 4.0554414 1.8324854 -2.7515354 2.0510428 -1.3245178 5.95661 6.173316 -4.045262 1.8898237 0.68566406 -5.300002 -0.17502147 -5.260032 0.26834148 -7.634082 -5.146453 1.237105 -2.5552316 4.33385 -0.94729966 -2.4633873 -0.37337056 -2.621796 9.303629 8.520433 -1.9458022 -3.010108 -2.1218412 -2.660024 -7.7835045 -10.783241 -5.477032 0.18119963 1.7585958 1.888025 -8.361624 -8.518 0.15957047 9.766778 3.5776556 1.9291936 -3.437813 12.214188 0.26976535 -2.2878554 -9.432513 2.6600583 -2.067499 2.940845 6.319463	Dehydroepiandrosterone 7-O-(carboxymethyl)oxime is the 7-oxime of dehydroepiandrosterone, substituted on the oxime oxygen by a carboxymethyl group. It has a role as an immunological adjuvant. It is a ketoxime and a 3beta-hydroxy-Delta(5)-steroid. It derives from a dehydroepiandrosterone.
132472324	6.1107063 12.311521 0.9709701 -7.935961 -3.6188674 -9.529315 -8.300091 4.210983 -11.281866 7.39709 12.847239 -8.879184 4.6257057 5.130296 3.268831 -5.9774623 5.766613 4.5647407 -18.22948 5.9825377 -4.983914 -7.174629 -2.039738 -9.966797 -8.328602 5.1001205 7.5663776 12.324715 -6.4841037 -8.962375 -0.20804164 -4.4381843 -4.616503 6.6626115 15.447749 9.063221 0.05088964 5.8132095 -0.671497 4.753969 0.35780567 -5.3612013 -0.68327326 0.058492497 -8.297098 5.050187 -1.3995868 2.365067 -3.478305 2.7848911 8.308395 6.6765637 4.432067 5.8342752 0.86208856 -3.6907814 -2.3598275 2.667889 2.3507347 -6.527428 0.88533604 -9.104965 0.38084602 10.01772 2.163722 0.5229787 4.758202 0.056048293 4.234959 -8.99341 8.018135 0.5371573 -7.1311045 1.1495485 -2.8636997 2.3524656 -7.020258 7.925078 3.2239037 5.5555534 -5.1000357 0.7170304 2.1838536 11.36062 2.3174834 -3.6545496 -3.3783095 -1.3853704 11.990268 -4.646472 4.2909575 1.4643614 7.0638485 -1.4819343 -0.7607316 3.9952881 -2.3055954 0.5423045 -2.680787 3.2976756 6.210174 -0.1191469 -7.245039 -3.9596462 -4.11109 5.5073385 -4.7444196 4.714188 3.3086727 5.1406918 -5.5647616 -1.8714545 -11.961774 -6.407835 -0.43895006 -0.7160547 -9.170107 9.085867 5.996337 11.265032 12.213954 0.23930678 2.3038204 3.2494557 8.369593 -16.304695 10.472751 12.630962 -5.772437 6.812828 9.782466 -3.218054 -5.493125 2.8182635 9.309182 -7.8154798 1.3851511 0.16328047 14.682991 2.7778435 -2.439563 0.60000294 4.252392 6.638006 9.995687 -16.210493 -4.868155 7.6613626 -6.603818 -2.556198 -2.1191337 -3.3155413 -11.4972515 5.1537085 1.5985012 -2.5156848 -0.4326013 10.599164 14.399606 -1.7418867 -10.779885 8.583097 0.9487044 -5.88114 9.427554 1.2411891 5.7097898 9.879889 -1.9713756 4.971733 -2.1609948 13.2955885 -1.3719698 2.456035 -4.8611426 4.2654552 14.90104 5.6054935 -6.125403 -7.351749 2.547275 1.2256416 -11.375354 -0.6949698 6.518277 4.1309485 -6.29851 -2.2091012 3.681653 7.1577935 4.717031 12.517043 2.0810323 -5.255756 6.0759635 7.0867233 8.458279 2.480023 6.6574135 1.6753005 3.3432107 3.568037 1.2506928 -0.9969573 3.828759 -4.840516 1.0394942 -7.1503587 6.402054 -3.4003706 1.2785605 3.4593005 7.911956 -6.6150084 4.6042876 -2.7129405 0.41378915 -6.3899145 7.0685215 -4.2937846 -2.5272934 8.796541 -4.1954412 4.1958637 -14.6137 4.19514 -8.943212 1.169205 -4.2260747 8.001093 3.8470447 2.9656358 1.2207279 -3.9681559 4.9099984 -5.2648573 4.6730895 -4.6812267 -8.115297 -10.988106 -5.328549 -2.8618052 1.8685284 -6.280969 2.8043354 7.4496384 -5.4180584 -1.0698636 -5.1750464 8.907757 8.622241 3.353967 0.7569281 4.2257895 2.2822578 -7.0709805 10.289748 -0.005583316 -9.936607 -4.854301 5.9484425 -7.1545343 -4.2065787 -4.4924517 1.4587001 5.023864 11.670093 -2.4916708 8.994859 -3.1706722 -3.2318678 -3.3675983 -1.380966 1.2988198 1.6835896 13.014851 -1.0351459 3.3607013 6.6961474 -4.0718946 -8.9595375 8.122919 -3.1115255 4.712118 9.45668 5.625622 -0.7416488 -0.40585357 9.692592 8.057074 6.4673405 2.2282221 5.245262 -3.5473466 -0.1769219 -2.7044003 -0.8747065 3.3317294 4.776621 2.792519	7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid is a docosanoid that is (14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17. An intermediate of specialised proresolving mediators It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a docosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoate.
135573953	2.8350124 11.67383 2.2834418 -0.79014623 3.5877993 -15.442029 -2.4995654 8.944813 8.492949 3.8156052 6.757451 -8.865421 -4.141063 10.368 3.5049186 -4.058334 1.4799733 -0.51036334 -18.182652 7.321847 -10.809504 -9.172292 -12.199826 -4.0057263 -9.352437 1.735258 -2.3551042 6.1710563 -1.8945798 -7.293202 -0.08724196 -0.15994744 2.9903088 4.02611 12.281151 1.450619 2.2402022 7.1178193 1.0058312 -1.9836289 -7.611656 1.4361743 -2.5131257 -3.6776483 -6.923391 1.7062411 4.7438016 0.70504856 -0.88643074 2.587193 12.14408 -3.7275035 7.366751 5.2930956 9.85365 -4.530407 -1.6720408 -3.3170834 -8.174292 -4.37256 1.952488 -4.037606 3.4502711 3.4279954 -3.1217017 0.967623 2.3080993 2.082264 2.6261408 -1.7150488 0.7369003 3.2694263 -8.86744 1.3255826 -1.268258 0.28398585 -11.111016 6.1625285 2.6363814 3.5671072 -2.023651 -6.6532793 0.34328163 2.614808 -1.6155158 0.22145928 10.775492 4.3109694 6.2284756 -5.1601086 -2.8091798 -1.4350029 2.0617855 -1.6260437 -5.5747538 0.600129 8.073862 -0.012019426 1.2232451 -1.5123577 3.3121724 2.6241045 -9.502195 -0.39997458 2.920426 -2.9682007 3.8730512 -2.1484416 3.45957 9.339149 -7.398783 -2.4042802 -1.2483215 -1.463233 12.2990675 -1.2521553 -0.27971646 -1.6373736 11.190964 5.4314585 11.386293 -1.5130748 -17.586187 -0.46425065 7.2143545 -11.896113 16.020647 7.6385736 -0.38713858 9.509348 4.281638 1.9596415 -10.502865 9.1858225 17.357096 3.592585 9.161956 -2.5072322 12.318122 11.435469 1.2303201 -2.7265246 2.2335334 7.8796268 15.113576 -6.696321 -1.7273599 14.812684 -11.168628 1.1142807 9.514459 3.1536672 -16.604784 -2.4231172 -0.6823263 2.687967 12.211637 8.822379 9.719833 -5.05344 -5.215301 2.409333 -13.253125 -3.5489619 4.2656493 -10.054534 17.428194 4.063989 -8.008298 -1.9913644 4.2604594 3.7211363 8.693765 -6.5282774 0.8774503 -3.0930529 7.9805408 2.983995 7.2602386 1.953335 -2.8590324 1.4323006 -2.8486905 -4.271479 5.1599045 -4.636722 0.23429833 -2.1606243 0.20252104 -3.9789543 9.652861 5.169737 1.0710486 0.119049594 -6.131266 2.5953221 0.4613796 -4.4394794 -4.505001 -1.2020645 -2.6413493 -6.5944433 6.632348 9.907284 3.8231316 4.8102007 1.1880615 -3.1327715 7.347297 9.197247 2.655663 1.5675433 -2.2201104 4.911819 -1.8144865 5.4389515 1.6216412 4.6840563 4.8752403 -2.0861487 -2.630802 -10.972898 -4.2692785 1.9534541 -5.4995275 -9.154407 -2.027112 -4.704104 2.7486284 -4.202957 -2.8611557 6.120264 1.2059104 -0.1395444 -0.9603461 -1.1997628 8.999046 -2.2955837 -1.0425125 -3.1096098 2.0324564 -5.4951863 -4.711845 -3.4095335 8.031597 -0.45567703 1.7257661 -1.8037945 -0.27950197 -2.431876 5.6013565 4.3317456 2.666075 0.54838586 0.32172084 7.050044 -0.86801076 -12.764294 -3.7391813 -1.6931901 -2.7146575 -2.3806252 -0.17118914 1.2951955 1.2433047 -3.1727529 1.2726778 1.5719423 2.067604 -0.87556756 1.5685678 4.862965 6.0086107 -2.2481816 13.173246 4.295565 4.2786036 -7.9549737 0.3211409 2.8445961 4.262126 -7.3134856 -5.4671617 -0.24144836 5.877769 -8.582912 -1.3162438 -6.304177 3.5036373 -2.6305423 5.2605453 0.14216515 8.229819 -4.781688 2.7571478 -5.3725166 -4.66289 2.1669545 2.254994 4.619696	IDP(3-) is a nucleoside 5'-diphosphate(3-) arising from deprotonation of all three OH groups of the diphosphate function of of inosine 5'-diphosphate (IDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an IDP.
14213223	-2.571021 4.5504603 -2.1701071 -1.7183005 2.200009 -9.160823 -4.148907 1.3731753 -2.4603555 3.2361996 4.061229 -5.0014343 -0.12507091 8.661163 5.4320226 1.2142074 3.311638 -0.6199765 -11.12196 4.507379 -4.9586344 -6.434771 -1.8659831 -5.848408 0.37186968 1.5999154 -0.8494566 7.326121 -1.2224071 -2.7478867 0.93388325 -2.163198 3.0002103 3.1855724 2.4811044 1.2163603 1.680798 2.4712298 -2.6585407 -1.8566263 -4.015186 4.536303 2.3287601 -4.8547344 -0.39652285 -5.862633 6.271682 -2.7571676 0.16541307 7.472873 5.970636 -0.5526818 4.3673983 0.3911333 1.5162699 0.975013 -6.933618 -2.218409 -3.7164886 0.4998814 -2.228457 -0.13850592 -1.4082705 2.7331152 -0.5277009 -0.32332674 1.1309632 2.196323 -0.5451479 -0.119289294 -0.15595114 2.9134898 -1.9866935 2.1421695 -0.18990469 -4.1117353 -7.8891964 7.7259727 5.8888097 4.6182017 0.4640587 -2.7895389 0.7373863 -1.6035929 -0.515796 -2.6596947 1.9686084 -3.8752353 8.498308 -3.1025615 -1.0462016 -6.460202 -0.7831962 1.128784 -1.2992841 1.4450034 1.0134 1.5780988 -4.6160254 -1.6890228 0.71206486 -6.143009 -7.00018 -1.271606 8.318757 2.9676743 -1.5512588 -5.777286 2.4096785 0.3225679 -4.7879953 -2.2333562 -2.3099506 -2.4914455 9.45552 -6.2945905 3.869325 -0.33067125 2.6654367 4.584033 1.7907758 1.3505006 -4.917531 -2.0576746 9.269534 -9.755508 6.05083 6.3751535 -3.0110579 3.1945403 2.4420245 2.0525808 -7.8338933 2.4304214 9.134274 4.8482776 -1.3160709 -3.6552956 3.5260084 6.5086956 -1.44886 -0.6223972 -0.05233179 4.316331 9.882962 -6.0104594 -1.1572305 3.0483868 -9.163032 1.2610315 7.6897693 -3.2941997 -11.957427 2.6657946 -2.741144 0.61113834 6.135855 0.29271117 1.5404379 -8.951996 -3.3240914 0.10613991 -1.7222687 -2.8739026 5.7550435 -0.78262275 12.109171 5.28507 -5.1745906 -5.2915096 0.39778757 2.9153209 6.1061764 -0.16555822 1.1276852 -3.6834824 3.4450393 1.2504561 -4.806221 2.3677561 2.8907368 -0.1891616 -9.45599 -3.3643122 3.2981768 -1.9891264 -4.8687067 -1.0781817 -1.1927463 0.5871763 6.275444 -1.7209545 0.39228547 0.28477794 -4.288828 -1.6662968 4.265237 -1.1522784 -1.0693176 -0.26039845 3.0642388 -8.381938 2.5822852 5.566914 3.156949 -0.21510202 -1.1981258 -1.813085 5.736817 3.0867429 -0.7057917 3.157883 0.0074666888 -2.584026 1.4614732 3.7165165 0.09218851 2.7717803 -0.7586952 -5.3740597 2.4883924 -9.836914 -5.155888 -1.9577643 -6.332767 -2.7235398 2.2597485 -1.0186948 0.34322006 -1.9727653 4.316653 8.4084425 2.8758874 -0.8533414 -4.130992 -0.4096673 -2.8088787 1.3381702 -1.9587277 -4.04675 -0.5800085 -4.1286345 -3.8107116 0.71393275 1.4933531 -1.7682744 1.7348279 -0.9619233 -2.4637053 -0.3736483 2.493109 6.918435 0.350703 2.6416898 -2.417059 1.3252096 3.4434822 -6.803256 -2.0860372 -2.5609593 -4.0635347 -1.9791427 -5.2464542 2.1500514 -7.7060566 -0.9521631 -1.1807683 0.8370333 1.6268481 4.5632043 1.8991427 -3.3699055 0.1544092 5.833851 9.270716 -2.113979 3.5294619 4.190364 1.5972052 2.1884198 -8.153638 -7.1694055 -3.9029014 7.6792617 3.7486022 -5.895711 1.4367609 -2.5200813 7.6412325 1.3876522 -0.5091743 -0.97404206 8.580554 -1.821294 1.0146397 -7.1074357 1.9137709 -4.2295628 0.29711556 4.045217	(+)-larreatricin is an antiviral lignan isolated from the creosote bush, Larrea tridentata, which consists of a 3,4-dimethyltetrahydrofuran skeleton substituted by 4-hydroxyphenyl groups at positions 2 and 5 (the 2R,3R,4S,5R stereoisomer). It has a role as an antiviral agent and a metabolite. It is a lignan, a member of oxolanes and a member of phenols.
5281167	0.7276086 2.5179186 1.3168957 -1.8718045 -0.5180455 -0.7037942 -1.880724 -0.2595883 -2.9985244 2.8870358 3.4030938 -2.079001 0.6852199 1.4054089 0.7806739 -1.420334 1.5357008 1.2106111 -3.4920254 1.0317348 -0.7433546 -0.76032454 -0.0015319586 -2.332768 -1.658294 1.3052851 0.32777566 3.405432 -0.9764325 -2.4144597 0.4583204 -1.7266182 -1.3734502 1.6496977 4.4425197 1.7472777 -0.6170225 2.7372892 -0.34384575 1.102476 0.008364275 -2.192203 -0.21443027 -0.626545 -2.184622 1.349304 0.29254115 0.98272276 -0.020597443 2.1402066 1.70035 1.0497098 1.9979262 1.1777976 0.22817037 -1.4693435 -0.3486208 0.30800027 -0.30845356 -1.8175992 -0.25912806 -2.2177665 0.2670966 3.2774353 1.240351 -0.12378401 0.7203842 -0.4861154 0.98866636 -2.338197 0.81642175 -0.4524798 -1.1215984 0.18350202 -0.13698587 0.40025824 -0.57103485 3.1051815 1.0440923 -0.41743654 -0.52334446 0.6683165 0.252432 2.3321533 0.62891036 0.47274634 0.026216626 -0.53972346 3.6751657 -2.438211 0.66895056 0.7889656 2.4659185 -1.1320856 -0.5262921 -0.0031248927 -0.23246571 1.1900562 0.88493866 0.99819374 1.0944651 0.3413592 -1.9008698 0.30114168 -1.7599641 1.7304575 0.19412754 0.8579937 1.1803944 1.9563626 -1.8623475 0.053989843 -3.1589847 -2.2056813 0.12859164 0.17276998 -2.0455375 2.1606755 1.3507837 2.6440449 3.583561 0.42568138 0.34687647 0.6188267 2.3139665 -4.9802094 3.0038252 3.6007886 -1.6155113 3.063035 2.692561 -2.0498238 -2.02421 1.1540821 2.591558 -0.41381037 1.3316029 0.2620553 4.1297345 1.8957745 -1.8290827 0.41818514 0.63649046 1.2799559 2.5309346 -3.9642446 -1.4529105 2.8118808 -2.9104514 0.21819368 -0.18728125 -0.8045852 -3.4250963 1.2368653 -0.6788068 0.4083919 0.7106004 2.619538 4.571706 -1.1749073 -3.3537526 1.2544608 -1.2403178 -1.620612 2.7209406 0.4515759 1.2493411 2.7612016 -1.4054755 1.7457862 0.94227606 2.6565938 0.26298466 1.1107986 -0.655967 0.31152293 3.3691363 1.7187796 -1.7114695 -1.5752869 -0.5689081 0.8258904 -1.34818 0.08335713 1.8090042 0.2431288 -0.5248097 -0.13357021 0.84454274 1.3341256 0.13667062 3.3639681 -0.0044056177 0.43087977 1.1198918 1.8379349 1.872695 0.82608014 1.407216 1.2379513 0.39887622 0.29201132 1.0715688 1.1689444 0.7834925 -1.2423534 -0.18371254 -1.5677928 0.64068645 -0.27662468 -1.0044036 0.94761145 1.7319443 -2.7806373 0.703439 -0.7717331 -0.037020072 -1.3828654 1.6143184 -1.5004904 -1.0798582 2.2220752 -1.5721908 1.9016104 -4.318145 0.7152769 -2.2626634 0.0028088912 -0.88734293 0.5406581 1.3298984 0.14571954 0.14931183 -1.3771386 0.6668675 0.12657002 2.6093078 -0.8126481 -2.1779344 -1.712806 -1.0488858 -0.62597746 0.8196609 -0.7057755 0.48431635 1.5960119 -0.24585426 -0.033699397 -1.3474085 3.0749493 2.6097257 0.4159103 -0.15813233 0.7097083 1.994606 -2.0219622 2.650134 -0.8401152 -2.8370452 -1.7320008 0.8080874 -1.5306222 -2.1484613 -0.96415246 1.0593536 0.6036584 2.3544176 -0.674778 2.7095914 -0.49330708 -1.1060283 -1.175717 -0.06323657 0.2714183 0.4029378 3.7304769 0.173829 0.3446089 2.4635897 -1.1969868 -1.9434375 1.7409884 -0.46473265 0.5214108 2.7764523 1.2837636 0.07309799 -1.4304678 2.4460166 2.827555 0.9510794 0.6904117 1.7777549 -0.9159485 1.2431631 -1.1651299 0.350408 0.75845504 0.23922376 0.9578261	(Z)-hex-3-en-1-ol is a hex-3-en-1-ol in which the double bond adopts a Z-configuration. Also known as leaf alcohol, it is emitted by green plants upon mechanical damage. Used as a flavourant in tea. It has a role as an insect attractant, a plant metabolite and a fragrance.
5281234	15.036752 11.304354 0.68146616 -11.447987 -10.131372 -8.769913 -15.533916 1.4182866 -9.337204 16.718468 26.660421 -10.858021 11.965031 17.518843 11.12314 -9.872078 19.73769 -1.9657339 -20.48018 7.559295 -0.5764532 -15.796808 -8.576616 -10.146318 -15.220877 2.6432374 13.346582 29.498709 -5.009142 -17.127466 -1.759991 2.3605244 -5.036761 8.909801 25.543072 7.1143394 5.7018733 1.1510937 0.64747393 0.96175104 3.0443788 2.4616296 11.456576 -6.990687 -0.7169763 6.3005714 -0.21415666 -4.367608 -0.9085502 -2.1423604 14.8330555 -2.432508 2.309813 4.409519 0.45829558 4.823724 -5.928186 6.892157 2.2311444 -5.183799 12.121927 -3.0123677 -5.7578874 16.22692 -5.395557 1.4579251 4.051438 6.2348447 6.1147294 -14.360644 10.121764 0.65443385 -20.590752 -4.4431033 -2.8580747 -4.416948 -13.576006 14.554601 11.077306 10.025673 -6.549256 0.31116316 0.16482201 18.657248 1.5817361 -4.185563 -8.573344 -12.775812 15.342247 -6.610198 2.9354043 0.2479161 7.6639395 4.858665 -2.8658862 4.7828007 0.85139644 1.2337767 -9.136451 -0.9296025 8.628289 -14.545366 -9.544584 -0.5458434 2.0108545 10.35722 -6.0515337 -6.59524 3.6885498 6.463379 -7.102404 6.835313 -14.497238 -13.881238 4.836834 -10.201527 -7.144302 9.232269 9.3015585 18.41819 12.301379 -1.8974259 14.8158245 0.93931204 13.85518 -23.512419 14.946293 7.0937114 -5.8437343 13.470676 3.1737773 -1.6558607 -18.356468 6.4690094 13.062182 -2.072151 0.03382217 -1.1814198 21.689013 18.617176 -2.8950763 0.515829 1.2698066 7.88686 8.615657 -28.173914 -13.098802 9.848726 -8.587112 -6.660033 -11.817167 -2.9294622 -16.437096 8.919159 11.444752 -10.804467 -3.765387 12.34155 16.608152 -11.081968 -11.690931 11.834618 0.19752535 -7.831875 1.7614737 4.5925665 5.682352 17.291204 -10.808755 -3.5593798 -0.23494634 20.282776 -2.7967744 9.436042 -8.393222 0.29079467 8.415954 11.012228 -1.6985381 0.895381 2.0377564 0.6728065 -16.359583 -3.8820143 1.5106298 -0.89625263 -17.993097 3.1271806 -3.7547631 0.9175807 9.810699 13.011611 8.526662 -8.19124 12.748122 9.33745 17.281576 -8.907532 10.16151 8.352514 10.56842 3.9636679 2.5286844 7.1509705 -3.9192836 -2.373702 7.678741 -11.151401 11.128689 -2.902878 -1.0028946 7.7231684 6.3660464 -6.527918 8.989228 -3.325001 4.7081833 -7.8595195 2.1050823 0.92359746 5.8577504 6.213133 -10.966826 1.0124186 -8.541649 3.0594504 -2.9346526 1.8497283 3.1400447 9.387955 1.569385 8.411105 5.228013 -10.218042 2.3728297 -5.3810143 -2.5650263 -9.963375 -8.294176 -19.837662 -7.631885 1.7771626 -3.306626 -5.0852 -6.3222895 8.6235695 -4.9510226 5.7168546 -7.3745537 3.9676878 2.6501439 6.037888 0.023172393 1.5076544 1.7737199 -1.3118283 11.328872 -0.7839668 -3.6169252 -7.5466375 -4.449953 -5.3715744 -14.08458 -2.9228985 -9.764715 7.2680893 14.106987 3.1700108 8.145401 -3.1894922 -4.0528636 -6.2343335 0.17178085 10.743395 -7.0222564 2.9041061 -0.0022684308 12.98471 3.884625 -4.457806 -20.524233 14.613533 -5.640748 1.5428431 2.1721761 0.6851615 -6.7993517 3.0059958 10.82655 13.116906 6.5274763 4.1438947 6.8549004 4.8675528 -7.5460815 -10.663399 0.775127 3.830475 3.863772 6.6723075	Zeinoxanthin is a carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3 with R-stereochemistry. It derives from a hydride of a (6'R)-beta,epsilon-carotene.
9799386	1.2765386 6.104827 0.54586864 -4.061502 -3.7589617 -11.658825 -3.004509 -0.12421125 1.7343097 4.4452133 8.813843 -6.531463 0.55041367 7.840487 4.8923745 1.242632 7.392925 -1.5415602 -14.000376 9.037661 -2.362604 -9.877026 -2.883486 -5.630446 -4.2137537 -0.27724254 3.4866443 10.273369 -1.350603 -4.1627893 1.2632252 -2.8574843 1.9574481 6.1965833 7.86106 2.9122972 0.34961691 6.011669 0.7099688 0.64508295 -5.6434045 6.0197396 2.9286907 -4.0716667 0.64260936 -1.2604125 3.1773834 -1.4125843 -2.3178709 6.6014643 7.7997346 -2.4648538 1.6119655 2.0561132 2.683589 3.223627 -4.8207307 4.651623 -1.8434193 -1.040835 1.4986739 -2.547192 -2.3605728 8.468186 -4.349896 -1.1910256 2.6224918 1.4545419 1.1802866 -2.6038961 2.238119 1.0946363 -6.2995486 1.8089093 -0.7168396 -3.4535336 -10.02593 10.640626 5.955997 8.080818 -3.7298124 -6.297363 -1.4862032 3.0689259 2.57183 -4.6174173 -2.361801 -2.8464828 8.695462 -2.8979394 0.029447123 -3.4359488 0.23229626 2.8855228 0.12753299 1.4162009 4.6187687 -1.3767785 -6.080673 -2.8477454 4.1720395 -5.5741935 -8.574931 -2.674392 4.278157 3.7306464 -2.8083997 -6.418803 0.927583 3.4889379 -4.3020296 -0.0984201 -1.1920586 -1.8381842 10.189152 -4.44806 0.18157652 4.2883887 3.9924474 5.463188 3.8563378 -0.16418369 -4.705755 -2.9646018 7.0961227 -10.462299 6.8300376 7.0875998 -6.99848 4.437911 0.7316095 1.8366846 -12.876528 3.911519 12.472961 4.3275228 1.1604546 -3.714197 9.351554 9.022262 -2.5012019 0.70162797 -1.2667258 2.3504157 10.860372 -10.556929 -6.13693 5.5794005 -3.8625107 2.1660202 3.8513286 0.8439542 -10.826042 2.7390141 1.0248492 4.7384806 8.147768 3.9677691 6.763453 -6.4823074 -9.586421 0.0046536624 -2.3110104 -0.7117025 3.6140223 -3.2345846 14.9312525 7.487759 -7.986479 -3.5033038 2.5780325 6.356165 5.8318872 -0.05931384 0.12729353 0.66991377 7.9735193 5.809167 -4.367248 1.6278245 0.7410001 -2.5030632 -10.878587 -0.5811725 2.984432 -1.8896043 -5.1815786 -0.8664049 -0.16484556 -0.04524276 6.312817 2.7693257 4.15899 -1.0163689 -0.4568883 4.297193 8.232721 -1.2440734 2.0453384 1.2488205 1.1043671 -1.6787336 3.9493484 5.975444 2.3730824 -0.3745713 2.0417306 -1.7082629 5.89988 5.001811 1.0604982 2.399841 -1.5011332 -3.1619132 4.2338347 1.49042 -1.5352952 -0.8746947 2.2921617 -1.320001 2.131662 -1.7760936 -6.656971 3.8508804 -6.1524906 -2.4906623 -0.60561305 3.5284183 1.6284221 0.46045607 4.9634786 7.414327 0.7700386 -1.8261857 -2.822218 0.5007892 0.4670423 -0.42479905 -5.9107018 -6.3219376 -1.1682668 -1.9973426 -2.5373871 0.91421854 1.8919793 -1.63179 -1.7079573 -0.31295174 -3.7164984 -0.38669163 3.263935 3.8759742 -0.7636712 2.4027479 -0.5508901 1.8107808 1.9500599 -6.1438513 0.3858992 -1.6110831 -4.226134 -5.989336 -4.05737 0.20773086 -4.2256393 -0.34010682 3.873185 1.0728325 3.6129763 -0.17948392 1.7486044 -1.522532 -0.10031821 7.117962 6.585682 1.3703134 0.80299103 2.0367756 2.0169258 -0.1556905 -7.705948 -3.2006595 -3.465092 3.9276628 3.6019812 -5.6039166 1.4854429 -2.1949122 5.570427 1.9827245 2.9504118 -4.34316 10.467117 -0.4877829 -0.047767926 -8.975751 1.0661645 -3.4120238 5.6685543 6.195233	3-O-feruloyl-D-quinic acid is a quinic acid that is the 3-O-feruloyl derivative of D-quinic acid. It has a role as a plant metabolite. It is a quinic acid and an enoate ester. It derives from a (-)-quinic acid and a ferulic acid.
71581066	0.9594768 3.724762 -0.084007695 -4.344063 0.26664752 -7.5472794 -4.0613394 2.4879014 -3.6713507 3.871209 4.6260715 -7.359476 -0.21515343 -2.8641212 -1.4653554 -4.217068 -3.4555683 -1.3689994 -5.906377 1.0407164 -5.1923037 -3.5077329 -4.382217 -3.40747 -1.0857081 3.7344203 0.9157938 1.7819316 -1.5626612 -5.033018 -0.24031493 -3.694486 -1.3606378 3.5541549 4.125386 -0.116304845 -3.3254426 2.6755352 0.75562656 4.390615 -4.225489 -3.5423112 -1.9265296 -0.42173594 -4.6852803 1.2562426 -1.0537335 1.267512 -4.095211 3.8309789 4.696034 -0.31553277 2.1448467 2.078892 3.0700939 -0.32894984 2.1054924 -0.43787503 -3.7656162 -1.6237153 1.9231921 -2.5925584 3.007001 1.9064636 -2.3492627 3.042159 3.100543 1.2712685 -1.0611641 0.40455896 2.2692235 3.0690665 -5.5040984 -1.0823935 -3.9278245 -0.22688033 -1.6062788 -0.87586504 -0.26482418 5.433456 -3.5630538 -3.3220499 -3.488635 4.053612 1.7854729 -3.5729396 2.0654573 3.6494696 1.6443129 3.126352 -1.0427974 0.2432223 -2.0469224 0.4843868 -2.3592422 1.9267435 -0.4863413 -0.94141406 -1.8443693 0.2707208 3.5823948 0.9449937 -3.595159 -2.1682117 0.33075005 -2.7839923 0.7706782 -0.18637946 -0.6387643 1.6469927 -2.341166 -1.6896788 -2.491422 1.9589504 5.3744907 -1.6767704 2.732701 0.053848013 2.9694154 3.0071745 4.3238783 -1.1942791 -3.3582706 0.49795464 -1.2540127 -3.440043 5.1805124 6.0770254 0.40025607 -0.4195533 5.6970296 0.16849673 -1.251623 2.9077928 2.0976257 -1.4909527 0.036364555 0.18518472 7.5759416 -1.6176407 -0.55403674 -2.4040427 2.7342598 3.2312062 4.4540977 -3.8030925 0.64073634 3.8664546 -3.0332885 0.5482141 0.47453406 2.2730098 -3.996356 -1.2325724 1.5847628 0.42061004 5.2646713 2.827759 3.3216426 -0.07753943 -4.1233616 0.4717388 0.10394728 -4.2877727 2.60933 -3.8469777 4.898703 1.3696817 -2.8910348 1.3160146 -1.8030977 3.967084 0.6327241 -0.4568366 0.49450678 -2.1055393 4.83786 3.7677612 -2.9586632 -9.050542 2.3111649 0.06660316 -2.8864892 -0.46207765 2.3612306 -0.5625201 -1.7020826 -0.42573604 4.925145 4.246119 5.7711725 6.87698 -1.2843891 -0.42001367 -4.591699 2.0391717 1.4803642 1.8115377 1.8162849 -0.66601723 -3.4083014 -0.6145675 1.6125661 3.1356876 -0.0065505505 -1.9152508 1.9538662 2.9775755 2.8851619 3.4815307 -0.18120843 0.5604104 -0.34777862 -0.7883444 0.8477037 1.5901395 -2.7183793 -0.028777793 2.8582559 -0.25747603 0.61473566 -0.96540505 -1.3694841 1.9740338 -5.690879 -0.2115716 -2.7611566 -2.3952394 -5.180428 4.158676 -2.3564446 1.6491286 -4.366662 -0.3741352 4.263129 0.32454574 4.624673 -1.5664247 1.1522821 0.23281226 2.5183926 2.1344182 -0.7814063 -0.7606892 1.1877344 -2.427442 -1.7754873 1.1106074 -1.7330621 2.3580043 4.3200326 0.2740333 -0.9256227 6.2326856 0.8566872 2.6721516 2.0800056 -5.078106 1.2921716 -0.10441488 2.4329188 -2.577707 0.9022168 -1.2364652 3.2111442 2.2812934 1.442921 3.133715 4.9619827 -0.73949146 -2.6716225 0.98902035 1.6242653 0.85464 3.658946 0.45164394 2.2937047 -0.3766644 -1.1225687 -0.49989444 0.5751226 -2.2504778 -1.6112847 -1.5515074 5.782549 -1.0851103 -0.71989715 0.11015758 1.6650242 -1.4746932 6.3621826 -0.36737096 2.2766788 -3.9015105 -1.4301591 -5.421332 -1.1543498 1.1843364 3.9252727 2.5060039	(3S)-3-hydroxy-L-arginine(1+) is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (3S)-3-hydroxy-L-arginine It is a conjugate acid of a (3S)-3-hydroxy-L-arginine.
56955914	-6.589918 6.6999397 -11.042303 4.0931253 -5.742206 -4.905564 -1.0093291 -0.416961 -0.032035768 2.3150096 -2.648773 -13.594105 -2.5295181 7.9535775 -5.5002484 -1.1352586 1.6717997 3.6672354 -16.482664 1.0947924 -10.824101 -9.456361 -4.177942 -7.8995175 -7.7635317 6.0495896 -1.0250043 11.146532 -5.4110827 -7.9200487 1.192874 -6.683146 1.6413934 11.303593 13.6820755 4.41506 -8.572374 0.28603837 -9.10139 2.2650719 2.9502625 -0.3292212 -5.1116767 -5.5911226 -11.22301 -8.828149 1.3777966 7.61905 5.819686 8.902453 6.127786 -1.5289869 7.2412863 6.645468 1.9166124 -1.7694055 1.8065667 -1.67634 -3.2505412 -2.1077788 -1.8142955 -3.2618523 2.5645804 13.065925 -3.6640475 -1.1455617 11.417686 14.131584 2.2355366 -4.1896553 -2.8246775 6.9711275 -13.089958 -6.263134 4.892891 -8.258104 -10.587326 14.850318 9.113924 11.356839 -1.6897938 -4.5596876 2.9730642 14.626809 2.6501205 -2.607294 7.1104627 -1.7760572 17.994114 -11.771238 -2.0709429 -0.11986858 1.4135104 1.3942769 -8.869856 11.147618 1.5020384 4.325244 1.1211572 0.34317467 -0.2754847 -6.649298 -13.10207 0.25038373 11.509169 2.1485286 0.85332537 -3.2256143 -2.8987062 15.126036 -8.638525 -6.632907 -12.543607 -4.5729523 10.444976 -3.2003863 4.129396 1.1639937 9.194951 12.261634 6.402375 0.9136528 -13.714993 -3.6746488 10.858664 -18.227615 22.629042 7.5008597 0.3606993 15.014029 16.000502 -9.948922 -12.817836 9.500196 19.928362 1.0212923 9.505731 5.2054734 13.470846 12.429764 -5.7381687 -6.541798 -4.492068 11.816151 13.8358 -5.567003 -5.455495 11.44626 -10.866354 -3.9820015 0.15819794 -1.5245483 -26.897 4.4727216 -1.0165912 -8.006471 16.436869 5.2857037 10.434009 -12.462583 -8.070861 6.026194 -17.583355 -6.1904135 5.7071943 -4.283006 15.62127 12.959236 -8.444621 -7.129058 -2.5390193 14.346435 5.422909 -2.2705162 -5.481016 -9.118538 6.356592 16.145405 -6.3779793 -1.9015607 -2.2455862 1.0458832 -6.8991575 -6.167562 9.77514 -7.626756 -1.1755065 9.915343 11.270284 2.4342046 7.246975 13.914336 4.1649795 -2.7598162 -1.9633775 2.4791698 4.070505 3.8975785 1.2999972 2.7033038 -2.2661996 -9.139557 7.070634 14.689104 0.92674 3.1431928 2.2306905 -7.9931736 0.2113061 0.6182389 6.317972 -0.02329515 5.2426686 -4.7817864 6.153413 4.944455 2.4109445 -0.7586337 -4.288576 -2.602616 3.400622 -13.489944 -5.7864594 0.19435476 -18.29673 -7.2768464 -2.3349376 -5.0496993 -5.5489645 0.054291382 0.95230293 4.840281 1.9814428 -3.1505058 1.8134807 -3.1910985 10.227236 -0.7666672 1.9982263 -4.0203323 -2.2019029 -8.097423 -2.5032198 1.289435 1.8035859 -3.8461397 4.369149 -1.533718 -0.85650027 -1.1918397 16.553053 4.485632 -6.9532986 8.533756 -4.7419014 4.8826427 10.157892 -10.356856 -3.908501 -1.3507003 -4.5272875 -7.087919 -14.436252 0.9085548 -6.296801 2.42593 2.171455 -1.202783 9.708716 3.4168968 1.0206659 -10.371615 -3.8248193 5.477467 6.157884 -2.3641064 3.9873981 0.9837864 0.2692921 -10.372762 -19.240213 -4.076641 -6.4420986 8.509395 13.0266285 -7.152872 -8.023195 1.5155226 16.523111 3.2859414 1.900691 -6.4230294 17.203638 -6.3000016 -0.7641562 -12.62189 5.2129292 -5.3360157 -3.568988 6.4331174	Emericellamide C is an emericellamide derived from N-[(2R,3R)-3-hydroxy-2-methyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
91820169	0.82530415 14.658989 0.5507342 -7.721815 -4.565124 -17.108694 -4.9353633 8.631855 -0.2758809 0.6334833 10.91129 -13.732921 -0.00086808205 11.582158 0.011739448 -4.210099 0.14537841 1.5573022 -18.87434 8.487229 -16.526012 -12.032243 -7.142702 -12.822365 -6.5188265 3.9445698 3.6919968 12.320718 -6.386945 -12.755107 -2.5420208 -9.652368 2.3914833 11.432201 8.68097 9.447187 1.1704673 8.03547 -5.78889 7.3515716 -4.8093147 -1.5915275 -0.76893604 -9.059256 -8.699586 1.509539 6.4152007 1.1580455 -2.3855903 5.5232487 15.094665 -0.09932986 5.367533 8.393467 6.228994 -3.4106932 3.332302 -3.7371235 -7.449366 -2.9275446 -2.7280874 -4.653 5.4323516 7.6271663 -4.410935 2.6965134 5.8742986 3.2563226 0.4323216 0.8338573 5.370604 8.56906 -8.880075 -1.5210464 -7.7866387 -3.005706 -10.617328 6.7497206 8.495697 11.871596 -4.688113 -11.93689 0.23421317 4.457916 1.3154254 -6.413644 6.1138663 9.082596 13.248595 -3.865433 -3.9243867 -4.1191325 -0.5488179 2.746888 -3.5169158 9.963591 3.128428 -0.9119023 -6.0140224 2.942622 4.208564 -2.5713904 -12.860457 -6.907216 1.2689414 -5.4706125 -2.4778059 -1.4202605 -0.58849967 7.9706655 -8.670327 -10.155489 -8.537748 -0.6699612 12.083382 -3.176977 1.4322922 0.058173835 6.7970176 10.96407 10.037338 -0.4129538 -17.213617 -3.4572031 8.934036 -12.898375 17.153011 16.478971 -1.2066292 8.3104315 13.04062 0.43690526 -16.01551 6.464609 18.333687 1.3170865 2.3068364 -1.9113286 18.774117 6.994141 -3.3304677 -5.530387 1.1496555 12.13211 18.477095 -13.267843 -0.9234217 10.922977 -8.114768 0.9544592 7.855964 0.98107827 -23.763433 -0.36432344 -0.057050034 -0.034040865 14.122946 6.7290354 8.005344 -8.250614 -10.363669 2.911973 -11.831508 -11.165607 6.6542 -11.739495 18.524656 4.866805 -7.908372 1.2148192 -0.8086596 7.2111216 8.024528 -5.024606 0.3086209 -4.50874 15.610043 11.244878 -4.2096043 -7.00403 5.980742 -1.4975314 -10.448977 2.2159019 8.234917 -3.8105638 -4.2532315 6.0209975 4.223129 5.151656 13.572304 11.792288 2.1427379 -4.907037 -8.464168 2.4795525 6.082329 0.10898939 -4.326696 -4.6843877 -4.0264053 -7.5482473 7.794303 8.844383 4.708105 2.5188618 2.5389936 -1.6385975 9.333636 6.6446247 4.20632 2.8167124 0.3657599 3.2973666 4.5870104 3.4965296 -5.4297795 2.9520493 4.6986423 -1.3315296 0.61443865 -8.220203 -8.098731 1.0081861 -16.529026 -5.4474163 2.2555296 -3.618872 -5.8993106 -0.51435894 1.7774345 10.185127 -3.4855444 -3.0874832 3.7306042 -3.9979348 7.4990187 0.0045957863 -1.3665565 -1.850378 6.168669 -7.2694645 -5.8160324 -5.2864337 9.568844 -3.252719 2.0460787 2.010765 -3.3421836 4.475247 12.871661 8.484684 3.4737136 7.0533843 -5.444451 -0.35959283 8.011992 -9.417343 -0.28519052 -3.0190089 5.4019346 -8.096459 -4.448176 2.350384 -4.798778 2.8094642 2.0817149 0.7997346 8.389269 -4.511005 2.9402068 0.3240983 1.4406714 8.687983 17.667904 4.131993 4.365389 -2.4475935 -2.4308953 -2.1322768 -7.901618 -5.862624 -7.871007 4.2457876 14.783331 -4.5479302 -1.331145 -0.22921868 10.472757 -0.30213547 10.718392 0.539186 16.238853 -13.168375 0.05061856 -10.730498 -4.4418077 0.53892803 9.31494 6.051415	Reduced coenzyme F420-(gamma-Glu)n polyanion is a polyanionic polymer obtained by global deprotonation of the carboxy and phosphate groups of reduced coenzyme F420-(gamma-Glu)n. Major microspecies at pH 7.3 It is a carboxylic acid anion, a dialkyl phosphate anion and a polyanionic polymer. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin.
44593486	-5.6372976 8.100481 2.1782732 -2.7436054 0.54467595 -23.02514 -5.205073 1.4792163 9.471203 3.5780516 7.394685 -13.1393 -8.277016 20.487164 12.270717 -2.1534674 9.71576 -6.255813 -31.650623 14.484415 -8.659756 -16.140776 -6.563947 -9.260423 -5.729003 1.7181995 -1.646023 12.204686 -1.6065196 -6.597418 2.023189 -1.47647 7.175297 10.678014 14.250703 3.6914544 -3.4975705 9.811268 3.1903832 -2.6073174 -10.215718 4.484177 -4.1093135 -7.134151 1.9463978 -3.5050185 8.033757 -0.2586668 2.6952689 23.357159 11.831752 -3.4929347 10.26061 3.56101 10.589856 2.950509 -9.751825 2.4417367 -6.733298 -1.8643036 -1.1192113 -8.334372 -3.3358417 5.652369 -4.02629 -2.0680854 3.7079568 5.696215 -1.8274171 -1.7491636 4.0518804 1.7886374 -7.938895 5.6242886 -2.5152082 -9.100976 -20.67784 20.447182 6.918052 9.864559 -5.8515925 -10.035425 -2.7626615 2.0990925 5.380313 -2.5359929 5.444198 -1.5590557 15.651273 -7.7989 -3.2117314 -8.129208 -0.91258854 0.71000874 2.2963195 -3.269756 7.6076508 3.4229045 -2.9280372 -2.5370822 5.9222846 -8.973153 -16.75765 -1.7384773 13.029649 6.1366997 -0.33162624 -4.900366 3.5556934 2.546788 -10.417701 3.335297 0.94698995 -2.2631724 19.345959 -11.182648 -2.2765517 1.9018053 11.202955 11.878126 12.33251 2.8459713 -13.267364 -5.77874 12.206811 -22.495352 17.198885 11.103151 -16.164375 7.0544777 1.7199553 3.950639 -16.368752 11.9372635 27.136389 10.549284 2.0532875 -6.7526994 13.262063 18.764296 -10.475157 -2.930673 0.6967617 7.471527 26.964909 -10.475951 -7.231027 11.634009 -15.521855 2.5121534 16.635307 -0.43220899 -21.241491 5.4502797 -5.606531 7.9147797 19.307116 7.493589 14.052539 -12.327222 -15.924043 2.2003655 -7.4958763 -3.3692248 15.65326 -5.013722 31.721281 10.826736 -9.926737 -4.4706674 6.9710474 11.303833 11.438679 -4.473182 0.23664868 -0.27040792 12.645424 9.398948 -6.26354 2.6412897 -4.434879 -0.39740467 -16.671246 -3.8849363 4.2488413 -6.0479565 -4.1765213 -2.0150874 1.8108237 0.5456652 9.616595 2.0132153 2.6226344 5.965116 -6.276633 3.8442502 4.219344 -1.7812353 -0.54808456 -0.7220829 3.299514 -8.519807 6.13594 13.063311 2.6498315 -0.40629622 -5.1799374 -1.1742821 4.135966 8.41139 -1.3541534 4.1820593 -5.9840493 -2.9919798 0.00070226286 7.905836 -1.80142 6.9196587 1.7189094 -8.98504 0.70442736 -11.198392 -5.525674 3.596392 -8.60274 -9.30541 1.3080199 -1.979864 6.6129827 -3.4214222 4.2373714 12.254484 5.6752486 -1.9224145 -7.140121 -0.27928138 6.709074 0.9712099 -10.673519 -6.9080677 -2.408711 -8.637575 -6.8135195 -1.4500391 8.330961 0.06177839 5.8966475 -6.1417246 -4.830614 -0.9720417 3.2463706 8.6467495 0.08719699 5.297298 1.4572998 6.6702065 2.612624 -16.696476 -3.3756087 -3.8057923 -6.9825935 -8.779071 -3.6865547 5.001056 -7.0097985 -2.8790178 3.1819189 3.613801 7.412513 5.0993304 5.175116 -4.252958 0.05195137 11.430342 21.676447 8.172404 3.937069 0.4766365 7.7964287 3.2006028 -8.594173 -10.631304 -4.480458 7.522186 13.151654 -10.664217 -1.2856272 -4.399532 17.345459 4.571772 2.0202217 -3.0147786 20.462057 -4.0339775 6.350683 -13.692591 -0.12437881 -6.001163 7.377776 7.3800364	7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]chrysoeriol is a glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a glycosyloxyflavone, a monomethoxyflavone and a disaccharide derivative. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.
5282724	1.6563277 2.046983 0.62123704 -3.0819778 -0.16589086 -2.7665606 -2.146432 1.9457346 -3.440112 2.436377 4.415468 -3.9179132 2.049718 -0.823557 -0.022241801 -1.7580653 1.1226095 2.029449 -5.0783997 0.6663535 -1.7226133 -2.1118784 0.7509175 -6.4180074 -1.8101503 2.5304196 1.0807885 5.5132933 -2.9506397 -3.4630907 -0.16113053 -2.0459807 -0.4682654 3.3570576 4.4352612 3.513773 -0.9774864 5.3385396 -0.14904194 3.443132 -0.55857277 -2.9837835 -0.38666403 -1.2751946 -3.9979403 1.0133883 -0.74380976 0.66373026 -0.46668398 2.2160017 3.21427 1.9115776 1.967662 2.7966197 1.2169383 -2.4849265 -0.040858224 0.34463826 0.5804985 -1.9507761 -0.15959051 -4.1420455 0.45973447 5.9023166 1.4784398 0.76261497 0.26064542 -0.12835088 2.355604 -2.1896856 1.3817898 -0.5037591 -3.122954 1.3713773 -1.1664268 0.042545624 -2.011559 3.406982 1.80745 1.385037 -2.8593955 -0.8545777 0.18531296 4.383072 0.8309535 -0.9402715 -1.2044053 0.4159922 4.9335504 -2.72818 1.0987144 2.1743593 3.0536308 0.07816859 -0.17123263 -0.44083384 0.32443267 -0.7441009 1.2490202 2.399687 2.2636395 0.926306 -2.6437778 -0.56376165 -3.2106895 2.8138096 0.119569644 0.3389009 1.484097 3.524926 -1.7702591 1.4898311 -4.773744 -2.430843 0.6216664 -0.5394074 -1.6293366 3.692313 2.9770525 4.6893344 5.327306 0.78857523 -0.3161421 -0.8191742 2.302245 -6.661204 3.7257125 5.2149563 -1.138802 3.144527 4.15857 -3.2728748 -3.334647 2.1791291 3.4748204 -0.8968931 1.8493433 0.50095457 6.725751 1.4812769 -1.970299 0.76119196 -0.020399202 2.0302856 4.5572376 -7.840093 -3.0754004 4.5780597 -3.1824803 0.3598981 -0.22494859 -0.5904887 -3.6444535 1.5971649 -0.87482077 0.9978869 1.8346255 4.0461173 6.7019196 -1.3793492 -5.259645 1.7194448 -1.2631067 -3.0273192 3.3834095 -0.055325344 2.9681866 5.159833 -2.5406327 2.4337306 1.5156276 4.9286375 -0.31480068 1.518855 -1.3466433 0.40559146 6.111415 2.2958546 -4.5535493 -4.5202155 0.97887075 -0.33228654 -3.2336793 0.45975658 3.5121684 1.8112838 -2.2104144 -0.13796249 1.4477246 3.111855 1.525884 5.4837937 0.0054584295 -0.3917548 0.6707666 1.7211255 2.7956645 1.850264 2.6640248 0.9587641 -2.1731005 0.29824823 1.2677685 1.6123238 -0.0742985 -2.9512439 1.1423475 -1.1134002 1.0028957 -0.256518 -2.163928 0.65916455 3.040814 -4.228716 2.082767 -1.1671944 -2.1581852 -2.4489098 3.4151278 -1.6390775 -1.5070918 4.0130157 -3.5748339 2.8035192 -7.2432823 2.155986 -2.9882402 0.69200486 -2.109959 2.844867 0.8290885 1.3855338 -1.8355978 -1.9928777 0.06552749 -0.4033361 4.114186 -0.9917303 -3.3949172 -0.97952735 -1.2524086 -0.92175764 1.0159944 -0.49281 0.85444 1.3639505 0.4722675 -0.5796704 -2.49737 3.3968556 3.353833 0.027844697 -1.0213497 1.2067857 0.78186065 -2.0108225 3.894839 -2.621103 -2.7358024 -2.5974102 0.97243476 -2.6606467 -1.7080915 -2.2344873 1.2138565 1.0160996 2.5383153 -2.5785205 3.23117 -1.5392711 -1.9428807 -2.0410182 0.96571755 1.9578997 -0.7309325 4.7069025 -1.692243 -0.6544974 2.5734212 -1.9013921 -3.7064996 1.6110923 -0.80715096 -0.4407235 2.6891096 2.2752304 1.0926806 -1.2939178 2.6381583 3.232776 3.5437374 0.42762393 2.1406853 -0.7863487 1.0144669 -2.7517104 1.8224117 0.090039134 1.9455757 2.5170925	Trans-2-decenoic acid is a 2-decenoic acid having its double bond in the trans configuration. It is an intermediate metabolite in the fatty acid synthesis. It has a role as a human metabolite. It is a conjugate acid of a (2E)-decenoate.
146170794	-1.8876734 16.18115 9.706399 0.54161716 5.024561 -39.266697 2.0083976 1.0853348 24.50882 7.429036 -1.7003019 -10.199203 -19.435448 14.731036 10.079907 -6.961257 9.464036 -14.514227 -49.766388 23.024685 -11.346742 -27.422583 -23.085571 -11.471066 -20.358528 5.2527876 2.009831 12.598133 1.8986962 -11.415649 4.154441 -2.4867852 6.0012426 16.872166 35.020676 -1.2116827 -10.246885 22.439552 3.025492 -1.4733764 -23.069132 6.5836334 -4.3096075 3.1315947 -6.0028033 -0.09775866 -2.189604 12.681424 -0.5662514 41.07684 12.719607 -6.5911 18.716326 1.4759507 28.823656 0.35014853 -6.488698 15.729312 -7.783633 -4.756313 4.9211493 -14.491788 0.521161 12.590411 -9.172942 -2.2003255 6.9921374 7.0305343 -0.8910577 -14.883531 1.0535806 9.786726 -16.69657 11.617496 1.1391883 -11.315733 -32.21869 25.216005 -4.68583 6.0763316 -17.18865 -12.965556 -8.429615 4.7773256 10.092885 -2.849031 18.54936 7.179661 16.813 -9.328104 -2.3948622 -0.3909825 -0.73411155 3.4655523 -3.6207488 -12.986137 15.936313 4.739003 1.7174788 -4.927902 18.346388 0.30503172 -25.587778 -0.5853996 17.053232 10.368825 2.1884124 1.2698553 4.247072 10.06862 -13.062292 12.841117 8.072156 -5.015654 30.309692 -17.655573 -10.6100025 6.9189224 21.511677 15.275519 21.128723 7.6861167 -26.27287 -6.423655 11.287799 -43.054634 31.47432 14.921333 -23.284365 15.864619 0.97461426 3.9708338 -20.60717 32.127472 42.970806 11.213488 12.251403 -4.040591 27.524187 26.812885 -17.88099 0.9196132 7.758118 8.39621 45.321777 -15.038597 -16.469675 34.425766 -26.652464 6.3493323 20.861103 9.012706 -16.431017 5.772613 -3.9166398 16.91712 35.67721 22.073666 39.00216 -7.7326317 -35.47006 1.4889455 -17.284496 -1.7974149 13.858941 -4.81997 57.630604 14.679092 -18.305923 1.2339483 16.513926 21.115475 15.931809 -8.861138 -6.3620696 1.48982 26.587246 22.11188 -6.6048117 -4.984694 -21.333508 6.042215 -19.761702 -1.6913443 5.3472476 -5.674715 7.728948 -17.581905 6.3574104 -2.924994 13.312513 11.586752 2.9356053 14.05535 0.9703057 15.567878 1.1193792 1.9657044 4.674893 4.760195 0.077356935 -3.5472038 11.740957 27.301928 12.631742 -3.9835544 -8.664143 0.5626959 -4.0935454 16.83022 2.9760704 -7.002668 -17.048798 -11.392319 -11.837201 17.36154 -3.9101546 0.1813494 9.79388 -13.534875 -5.837909 -3.590614 0.57872576 18.331203 -9.96996 -20.01992 -21.439428 3.7055697 10.643222 8.554896 0.27994424 5.8463855 7.261345 2.2498798 -4.8795586 3.3771648 26.623327 -0.7138063 -28.213997 -12.3117485 -6.226851 -5.0128922 0.15516338 -3.6206024 18.723372 4.8425508 3.2376983 -15.806979 -3.5733483 -2.6783237 6.0321913 6.643275 -11.513231 9.611487 14.2036295 17.576672 -0.42747557 -32.882786 -14.981485 5.917465 -14.743626 -13.03513 6.152465 -3.1398668 7.0530677 -11.658549 14.900655 9.149638 17.256844 -3.2735636 0.48479885 3.5565362 2.8055425 -1.0712494 32.392014 30.30909 -1.6770995 -15.3567915 14.079628 12.822361 4.171665 -9.581677 1.6087176 -1.0098026 20.775715 -18.133984 -11.510991 -9.11641 24.65007 6.1419616 7.8556933 -9.404095 34.885902 -1.9053693 12.701883 -26.818148 -5.2184725 -7.323512 14.213148 9.035176	Beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-ArafOCH2CH2NH2 is a synthetic glycoside that consists of the branched hexasaccharide beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf having a 2-aminoethyl moiety at the reducing-end anomeric centre. It is a hexasaccharide derivative and a glycoside. It derives from a beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf.
6526396	-2.3595378 5.939589 -6.9631824 -5.5945935 -5.0742087 -10.764669 -7.906337 -2.108446 -1.1493987 4.0769496 5.103127 -10.098444 3.1702783 6.4680147 -1.6318687 -2.3599668 2.427049 -0.63016784 -12.595742 8.739498 -2.4410245 -4.2998223 -4.4939227 -8.2988405 -7.3762074 -2.9905384 -0.36389023 11.3193655 -5.800566 -9.085728 2.4456844 -1.3151389 -1.0428308 10.834545 7.2210555 6.184415 -4.2338896 1.8994441 -0.26823288 2.5292315 -3.6229622 6.3320894 -2.5285895 -0.69731426 -7.1728115 -6.713632 8.700986 -7.450634 -1.4322612 1.7077205 12.077538 0.38544595 5.974117 4.9522476 5.48477 -0.12588704 1.2214206 -2.8442051 -3.939341 -5.7780795 -0.2250155 -10.414496 0.80992144 13.430479 -7.2234354 4.0195937 5.2331824 4.5281453 -0.64551115 4.7304263 0.9778638 9.5210085 -15.707872 -3.0121553 -6.833594 -4.2436285 -17.297527 6.6037855 8.670066 13.65039 -4.7318635 -6.238354 -2.3410966 7.603197 1.2320477 -0.70730805 2.9197454 5.7124147 18.920547 -6.3837376 -11.478052 -3.5874367 0.14735109 10.3016205 -6.6069593 5.3315573 6.9633884 -2.5892594 -0.60606223 1.6046617 7.5327845 -8.984197 -10.280952 -4.2716312 2.7240832 -4.0470686 -0.721907 -7.4274263 -5.263011 11.787145 -2.4151554 -5.4632235 -15.614902 -1.72111 5.779286 -0.37386325 3.9651775 4.497661 1.5247272 5.371966 5.231548 -7.334165 -4.0830913 -0.021043733 9.369076 -12.732733 21.797 8.404818 0.6420191 9.644036 10.396361 0.7398087 -14.624113 13.36768 12.23818 -2.0553927 -0.17989473 2.0292494 10.910805 7.3382072 -6.3934774 -1.9538772 -6.008788 -0.10607307 13.553498 -12.308205 -4.4983478 12.698422 -9.694102 0.12704773 5.339835 -2.2652671 -10.223975 3.475821 1.7821608 -2.3529987 8.059433 6.7000685 9.242272 -11.6563835 -10.361467 -1.3433001 -13.91042 -3.5705175 0.90256506 -9.390209 22.231602 10.588707 -5.797261 -2.3983982 1.6298246 2.4043467 11.764824 4.2470345 -1.114567 -5.8450565 10.3039465 11.186169 -5.523451 -3.5791163 3.0114665 0.5237645 -2.782923 -5.112565 4.2663655 -2.8100276 -6.0459375 7.4963193 1.7529426 0.8649044 14.205882 3.1470547 6.842376 -4.4907446 -2.644199 -3.8857238 3.3635297 0.29438218 1.7304515 -1.0590229 -3.8685915 -8.037731 4.0524435 9.396649 1.7477881 1.6327957 5.0054464 -2.3273814 7.5840535 3.2431293 3.5196705 -1.7897987 4.6068316 6.699514 1.4623034 11.082482 -4.60779 4.1861935 3.0695202 0.2832536 4.559522 -7.5425425 -6.1664953 0.007815861 -16.263086 -0.80311215 4.8863897 -2.131692 -6.5469 0.10452719 7.778725 9.192756 -4.4322395 -6.697584 3.0031145 4.458752 2.5148838 -2.1489284 -1.9130728 0.4832408 2.3415194 -3.871401 0.06950554 -2.4880059 0.030054554 -3.878384 4.8303533 -0.8029293 -2.1188526 0.8164835 6.6389275 5.5070004 0.43085003 -1.5071138 -4.237425 5.6740103 4.107118 -4.86612 3.695154 -3.3243718 -1.0863497 -5.7260914 -8.11753 -0.9077546 -0.021206722 -0.858647 -1.2178273 9.370278 4.324647 3.0245397 -1.4170296 -2.59312 5.3834596 8.041681 10.707521 -5.582135 1.4259291 -2.1440952 -4.658245 -2.0389078 -8.5556965 -2.1117587 -6.057063 5.914865 5.1587396 -0.62208307 5.244419 0.00071724376 -0.28104812 -3.9303548 8.065293 -3.2392688 9.284641 -6.9550943 2.4115067 -15.652841 -2.3263402 5.3763795 0.86349237 5.5695333	Cefpodoxime proxetil is the 1-[(isopropoxycarbonyl)oxy]ethyl (proxetil) ester prodrug of cefpodoxime. After swallowing, hydrolysis of the ester group occurs in the intestinal epithelium, to release active cefpodoxime in the bloodstream. It is used to treat acute otitis media, pharyngitis, and sinusitis. It has a role as a prodrug and an antibacterial drug. It is a carboxylic ester, a cephalosporin and a carboxylic acid. It derives from a cefpodoxime and a 4-{((R)-2-Carboxy-3-methoxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-[(Z)-methoxyimino]-methyl}-thiazol-2-yl-ammonium.
5282181	8.719875 10.431817 -3.2219748 -3.1523457 -5.447732 -5.9481096 -6.667098 0.720131 -3.1457987 10.069679 6.9427967 -10.039729 -0.5340335 13.95591 1.181166 -0.0862304 10.182396 -2.298613 -8.888378 5.72651 -9.245674 -6.029796 -8.731141 -5.840097 -9.235739 2.5344682 3.0287752 17.619564 -1.0455513 -4.731035 1.2462177 0.9033209 -3.5502825 7.436168 15.189588 -0.4490409 -1.8152502 2.648226 -5.821839 0.68058217 -4.215415 -2.7246523 10.360597 -0.8471189 -5.6086254 -3.9784265 2.7397823 -1.0185026 -1.0136642 4.533237 7.874874 -1.7795352 4.9689217 1.5910279 2.0675862 3.81966 0.57695514 4.4589925 0.045164958 -1.5497309 3.8901598 -8.346977 -3.447172 12.288226 -0.9122214 0.3003554 2.9468307 4.426804 1.8145732 -6.563155 -0.9204636 3.340397 -7.0123334 -2.2883081 2.9939158 -4.8522024 -5.098894 14.043498 6.2170506 5.0194826 -4.1049128 -0.99711156 -0.8610244 10.307892 3.1640599 -6.2928276 3.1558619 -5.6858425 17.034817 -8.078965 3.2440994 -1.2826403 -2.3477578 1.0594386 -4.6575327 4.432426 -1.7929178 1.480167 -4.5495176 0.63199955 3.6986656 -7.615497 -9.746413 1.3489584 4.882679 5.726581 -7.555414 -1.9376662 -3.0345194 7.4872546 -8.432264 2.3988593 0.30362928 -2.527927 4.250673 -7.144968 -3.5311847 -0.43367776 8.942605 10.820798 5.0747037 3.6406512 -3.596918 -1.2974774 5.896023 -12.227528 11.09185 5.7758875 -4.5186257 7.1141777 7.0689793 -1.369866 -11.684459 1.7567017 10.092273 -0.08135046 4.864244 3.9782903 9.792781 7.313105 -6.6205544 0.034686446 2.3281107 7.685176 4.336426 -5.7228856 -7.791697 7.9090466 -6.3328724 -0.99810624 -3.6213253 -3.968646 -10.583485 5.876745 4.5862694 -6.115995 3.390038 6.27304 7.308438 -4.593665 -6.157297 4.0431566 -5.4693003 -6.261958 -8.105279 -1.2458776 9.439909 3.683872 -2.7462175 -2.0516129 -3.9723759 6.819957 0.1968122 1.8282969 -2.7860117 -3.275405 0.7139724 8.217944 -3.7164667 0.9462846 0.10937847 5.041478 -5.9821897 -1.0911422 5.1642427 -0.31538674 -3.660603 -0.6605469 3.8009868 5.271847 7.707345 9.496955 4.7599 -6.15772 0.13765508 3.6949213 6.99389 0.39896235 4.453765 6.1500826 5.2256446 -0.26416287 6.0303993 7.2743063 3.5530393 2.0406296 2.9046586 -4.8024554 3.6618311 3.289961 1.9379973 -1.3062781 -3.6703427 -5.70321 1.2272203 2.1010273 1.6032097 -5.7659655 0.9583735 -0.5678609 3.4313529 -4.0768642 -3.1386888 1.2639822 -5.658015 -6.1709766 -5.5741353 -1.6089315 -2.5859237 6.6660185 1.7370976 -0.4843731 6.1565967 -1.2984241 3.6858604 0.9757832 4.884217 -0.45641205 -0.73990226 -9.564509 -7.7655406 -4.6978726 -4.075033 0.20876732 -4.0842075 3.3092709 -0.10685111 2.6414926 -3.4759533 -3.06683 5.154843 3.4742844 -1.447654 4.2746987 1.776598 5.7061462 7.303722 -5.1904917 -3.0969753 0.7394427 -5.3078794 0.90626013 -6.1567974 -0.5017836 -6.9452186 -0.64243925 4.5836854 -1.9028721 6.205578 1.3412021 -3.1520889 -3.996924 -3.4657981 7.901127 4.6949344 0.2505192 0.4546942 1.5662718 -0.013322711 -8.4788885 -13.595045 -1.2999649 -2.6293578 0.80875087 2.6815412 -6.1292567 -10.921538 -3.3359666 9.846232 5.8320813 1.8438585 0.50174177 11.663712 0.90624034 -2.3849263 -12.374055 2.8492322 -3.0217528 -0.30747366 5.7230296	Alfacalcidol is a member of the class of D3 vitamins that is calciol in which the hydrogen at the 1alpha position is replaced by a hydroxy group. It is an active metabolite of cholecalciferol, which performs important functions in regulation of the calcium balance and the bone metabolism. It has a role as a bone density conservation agent. It is a member of D3 vitamins, a seco-cholestane, a hydroxycalciol and a diol. It derives from a calciol.
70679016	2.207309 2.620497 -0.86017245 -1.5068529 -3.5858288 -3.6319416 -2.6962917 -0.47527778 3.3267145 3.9541843 1.7669079 -2.6784515 -2.0184734 6.8801165 2.4070046 0.9814358 7.771787 -1.3093374 -7.1799445 4.8782854 -1.6742457 -10.530053 -5.408683 -0.8417917 -4.190383 1.369072 -0.10384557 6.593282 0.029220894 -4.942629 1.8187586 -1.333228 -0.8717689 4.733895 7.8209467 0.7854941 -1.5745902 4.2572474 -2.7225683 0.4960598 -4.926943 3.8213124 7.7637453 -1.8323984 -0.7000181 -1.2445345 0.51856834 0.27121314 -2.5148163 3.99952 5.830618 -5.1441 3.7743073 1.031966 2.7418585 4.599951 -1.9361326 4.8271227 -1.0748667 -0.013869233 4.4439135 -4.698618 -2.3593998 9.852302 -4.1519446 -1.6036183 2.0892425 4.5426445 -0.09876907 -3.1696067 -2.7291508 1.6398531 -6.568026 -1.7379134 1.7456238 -2.950767 -3.6103761 6.3295183 3.062652 5.135832 -3.1784558 -1.4823097 0.57609695 5.3536887 1.9935776 -3.6392107 1.7231479 -3.1737182 5.936568 -1.8598967 1.6887786 0.5395987 -1.5813792 1.5458175 -1.8339502 2.8466206 1.4235766 1.926411 -4.3023796 -3.6782095 2.3914816 -5.7244096 -4.4767413 -0.27156508 5.5275035 2.7810576 -3.2894585 -5.371361 -2.5421355 4.596339 -3.5960271 2.5165703 1.2758517 -1.1738313 5.9646573 -3.9096453 0.8445019 0.7794135 5.31304 4.530332 2.3224733 1.1548032 -3.2053766 -1.5500871 6.3064866 -8.051219 6.8705497 2.3072267 -2.9656467 3.8646433 1.1397384 2.793105 -7.5563025 3.5419366 8.271151 3.2114506 1.702627 -0.09278743 7.272209 6.837991 -2.6412766 0.07553831 -0.8781967 0.8885496 3.7463114 -4.312842 -5.0933027 4.4339027 -3.7599463 0.10908282 -1.4095933 0.15024927 -5.5852566 1.1424015 3.1293676 -0.9490433 5.6019955 2.7027721 4.930931 -3.451978 -5.290163 0.5078105 -2.343557 0.10756196 -4.147175 -0.74655545 8.543877 3.0572104 -7.287461 -2.6009545 2.818214 4.4322734 1.7677226 0.340163 -2.0436842 -1.0870986 1.9417604 5.592036 -0.9302627 1.148596 -1.7836663 0.8046963 -5.5493703 0.012106404 2.0123725 -1.7879959 -5.11157 0.7721733 1.495154 0.70742154 5.058364 2.2179914 1.6220489 -2.130872 2.4328797 0.11483519 4.006018 -0.5057292 2.0377228 2.048933 0.96844596 1.3613516 2.3168712 6.287241 1.3939531 1.4642813 4.878998 -1.0262182 2.81112 4.69281 1.9131788 0.522005 -3.6334221 -3.5091124 2.140621 1.6379094 -1.0596554 -1.6481493 1.3802204 -0.59956 1.5566314 -2.758316 -3.006133 1.5187727 -2.5186515 -5.2646875 -2.7764645 2.5287836 1.2406762 1.9000759 1.6091158 2.5483475 1.5677197 -2.006435 1.0211023 1.1123154 1.8892299 0.1259539 -3.3727334 -5.761555 -2.6883802 -0.17642912 -3.6065297 2.4303732 -1.6189106 -3.223857 -0.22343731 2.4640646 -2.8803027 -4.620863 2.5835495 0.70545846 -2.7335002 1.0811973 1.9042654 4.3654146 3.5122247 -4.3980694 1.4231702 0.1174263 -5.9849386 -0.93196166 -3.7558637 -0.65973014 -2.7424684 -3.3271415 2.4806972 -0.011241138 3.7946486 -1.7247196 1.0132854 -0.08357194 -0.7206887 5.752748 4.2754846 -0.3675642 -0.544795 1.944021 -1.8212967 -1.6083232 -5.5092716 -1.409852 0.7116599 1.8454874 0.72367036 -5.201188 -5.458502 -0.07166775 4.7319393 1.7708218 3.6284943 -3.7807028 9.935641 2.1727803 -2.8641734 -9.451642 2.1883435 -3.4463034 2.1303196 5.4807434	1-deoxy-11beta-hydroxypentalenic acid is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a hydroxy substituent is located at position 11. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound and a 5-hydroxy monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxy-11beta-hydroxypentalenate.
135659024	2.3711202 13.965474 0.10411744 2.1433284 3.571662 -16.036543 2.2144735 9.115879 10.530857 3.7418756 6.0315914 -8.86081 -4.3784494 14.081473 2.4155133 -5.1641355 4.3966665 -0.86617154 -21.45872 11.394523 -9.341178 -10.281309 -14.089594 -3.033048 -10.269379 1.3370632 -2.6406994 7.020047 -1.5580217 -7.6692877 -0.17499843 0.11645083 4.989034 7.982991 15.043671 2.1676507 2.3873367 6.9344454 -0.20595631 -4.848188 -6.157643 5.5912933 -5.4786906 -6.38281 -9.684791 3.617339 5.3179445 0.37027833 0.7734506 1.133789 12.418217 -5.8626804 5.8216033 6.1337924 9.750753 -5.3049383 -3.2641702 -2.7668965 -10.94411 -6.521139 3.426829 -3.5606296 5.031769 8.277174 -4.8454595 1.8413581 0.45748714 3.5901651 1.4565558 -1.0057466 2.122327 3.7055652 -15.265774 1.7918985 0.11450718 -0.7352555 -14.134457 9.19905 3.5412378 5.064286 -1.8703456 -8.69543 -2.2239487 2.380837 -4.1787844 0.68796927 11.414549 4.21633 7.4579988 -5.922187 -4.569487 -2.8840017 4.3931403 -0.69888103 -6.3725743 2.116502 10.809954 -2.5096753 4.373478 -0.8939948 7.992883 2.8536317 -12.231204 -0.0022432879 2.464384 -1.0923727 6.3791475 -0.23353013 3.4607205 10.100574 -7.801891 -1.3366252 -2.8419263 -3.1976516 15.553594 -1.7257537 -0.00029973686 -1.9316822 9.858372 7.085649 11.320637 -1.0280325 -19.722322 1.4926317 6.7462277 -13.951618 18.301233 8.474295 -2.2742984 12.470271 5.46628 3.9956584 -14.481743 10.651737 22.813353 1.9310491 11.697591 -0.62478924 14.55201 13.189474 -0.20289472 -1.5800813 1.966495 7.299711 18.276035 -5.872548 -4.225796 17.936403 -12.6739235 2.2439373 12.491328 3.0412838 -21.920235 -1.031126 -2.6582534 4.252541 15.206161 10.983246 12.515477 -7.4536953 -6.492085 1.3797984 -17.688435 -1.3206728 6.1348987 -9.967059 22.98843 5.3619256 -8.360009 -2.1311555 7.470156 6.8636127 10.835073 -4.901237 -1.2355419 -2.3918493 14.179996 5.5138454 5.787152 3.7410793 -5.218311 -1.0042986 -4.7252793 -4.9893913 7.3336267 -5.441229 1.4823931 -2.453534 2.0757744 -5.3967757 12.277737 7.779271 2.2580702 -0.37853503 -4.3708506 5.6287045 2.6768413 -3.9536312 -5.3888865 -0.43330753 -2.414546 -7.5294023 8.148716 10.355934 8.017391 6.1586304 0.8591695 -3.4668899 8.155109 8.838472 2.7647367 3.388457 -2.2349079 5.964651 -0.8771013 5.9665313 0.6867549 7.661208 6.817612 -2.8404732 -4.1136713 -12.770912 -4.0445566 3.7260911 -6.2136407 -9.932166 -4.8822727 -4.822277 3.5491335 -3.5429595 -0.67130554 7.129913 -0.581156 1.391399 -3.4546545 -2.6712458 8.917634 -4.3737125 -4.086825 -3.3684952 2.1530685 -6.9189644 -4.6952877 -3.1006231 8.461513 -1.657593 1.9963892 -3.274304 1.129695 -1.296567 5.8084173 4.1424246 3.6599662 4.4598794 2.755784 8.234698 -1.4139714 -14.019688 -3.5881476 -1.187824 -3.5969672 -4.834441 -4.270024 0.22740819 2.2853305 -2.7604923 3.478972 3.138919 3.8238313 -1.3852866 2.3012092 4.9789953 6.6130767 -3.8785927 13.8128395 8.043686 2.5011694 -8.479184 -0.21949412 2.1902032 4.6279774 -7.335922 -7.675697 0.8773499 6.0710034 -10.19142 -0.37661114 -4.5210843 3.696989 -2.0870173 3.740209 -6.2670794 11.124989 -5.764825 2.828252 -8.805056 -7.0348454 4.033298 5.7375855 5.009625	7-methyl-GTP is a guanosine 5'-phosphate. It derives from a GTP. It is a conjugate base of a 7-methyl-GTP(1+). It is a conjugate acid of a 7-methyl-GTP(3-).
57689798	7.390287 12.670916 6.8311734 -14.168939 2.499113 -13.676284 -6.0101852 12.20977 -8.493082 8.0617695 15.998248 -14.371159 3.574089 -6.858496 -3.9485788 -9.348205 -2.882183 12.027645 -18.67512 -0.18632475 -13.289472 -8.1567955 -2.0076709 -23.682938 -7.267128 13.55774 1.1354368 16.92632 -11.899987 -12.90652 0.53585595 -12.031707 -4.042121 11.502823 16.22945 10.76593 -7.632432 25.787148 -2.6512876 14.014528 -6.460386 -16.697567 -2.721397 -7.8593554 -19.736364 1.7567319 -2.3921194 6.4789505 -4.044764 10.673878 19.235243 6.691951 12.557113 11.296054 11.694464 -14.431149 3.218809 -3.7934113 -3.2104452 -6.1415486 -2.2459006 -19.785591 2.642591 23.631039 8.606171 2.9606519 2.0641646 -4.333288 11.408216 -3.8596096 0.3928016 -0.13849917 -11.872391 9.982223 -6.1899166 1.931241 -6.994765 11.269061 3.1600056 6.1591 -12.729168 -5.169905 -0.061074786 12.229409 3.9601831 -1.5430466 8.723992 10.394206 21.823996 -10.493362 4.118132 11.435895 10.872851 -2.5409696 -3.66218 -0.44206524 7.4402957 -2.1388223 10.870687 11.87382 12.044623 9.25339 -10.753338 -2.7765658 -18.874437 6.4413548 4.1357694 -1.8939621 6.3415203 18.481089 -9.116981 5.8696566 -17.149971 -1.870543 5.366185 1.849412 -4.9142127 5.249841 14.12283 15.518244 24.684486 4.4495196 -14.427909 -2.2035809 9.548648 -30.999815 18.079233 24.71185 3.3937025 14.459238 22.556923 -11.841851 -10.242018 10.093988 16.041668 -3.545277 9.5034275 5.2214665 27.632078 1.43917 -11.2050905 0.2582222 0.26451728 11.0137205 23.956318 -29.81487 -6.0008316 23.72485 -16.441122 2.9311156 6.349296 2.809209 -16.718702 2.3868768 -7.6150503 7.5709414 13.241282 22.102463 29.168583 -2.6924934 -22.228548 5.7508435 -11.944375 -15.419018 15.110013 -2.9908268 14.059186 17.531433 -14.384165 15.36665 10.139622 18.286057 -2.1977859 0.6501101 -4.6635423 -3.10997 28.992401 10.310092 -18.941368 -25.031488 4.3289404 4.1188674 -10.24214 2.5687037 12.729467 7.5286865 -4.205573 2.165699 10.640403 16.337156 5.708327 28.642365 -3.3701155 -2.423344 -4.1208954 2.4986794 4.253332 12.542485 7.3990984 3.2458887 -17.263855 -1.9158515 7.6932154 9.478819 4.5933905 -11.160812 3.0928383 0.79344445 2.3673515 5.3003845 -9.541932 -3.077624 8.265379 -16.187737 -0.1358386 -1.3292205 -12.255192 -3.807426 20.974646 -4.8670425 -6.6723127 12.658451 -11.771401 9.832455 -35.68861 2.8429327 -10.488482 0.18219112 -13.216633 13.622584 1.9940257 7.8937674 -11.192175 -11.373276 4.752745 0.70296395 24.9527 -1.7105093 -8.911456 0.7362728 1.11914 -3.689156 5.572064 -7.538309 7.8181 4.067965 2.72815 -2.1755054 -7.458129 16.151863 12.734826 -0.8383478 -1.5735157 2.5373952 3.1337402 -4.2003193 12.33429 -18.28742 -10.263143 -7.5233064 5.69384 -11.13634 0.9229182 -9.415289 13.378638 -0.53321207 1.6943351 -10.041105 16.8226 -8.065199 -10.082238 -4.5600348 6.2129674 4.2567782 6.612241 23.024506 -5.915096 -11.568323 12.213911 -7.0351186 -7.439739 -2.8498755 -10.291815 -4.690774 18.670038 7.4107285 3.9146762 -5.6208353 12.468253 8.857151 20.133566 5.522079 13.022273 -3.9838448 8.956551 -13.406905 6.1317134 0.27916187 9.325555 11.205666	1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-) is a phosphatidylserine 34:1 that is the conjugate base of 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic.
92136203	-19.759708 47.32431 24.793213 -10.323165 -4.2618575 -125.04346 13.471661 -2.3315992 69.47289 29.542042 5.358393 -30.389837 -56.427284 30.43133 29.418552 -15.454937 34.845757 -54.67658 -145.88887 74.19032 -38.656376 -101.72995 -74.05273 -35.173298 -51.166367 14.818149 24.545347 43.745693 7.5585647 -43.54181 18.582048 -21.91869 14.573012 59.052162 101.70517 6.8697414 -34.0974 68.244644 11.744775 3.0492082 -67.37514 32.003624 -5.070182 3.6748722 -22.978256 -1.1978939 -7.141355 48.87372 -15.344946 129.99345 52.005253 -19.642944 64.11656 18.757532 93.14403 3.1821382 -19.002773 70.380035 -23.826824 -18.211367 34.576332 -48.67488 12.045832 44.69818 -43.997158 -0.63036835 38.02032 22.002916 -0.9199796 -42.9748 4.4684043 30.297743 -73.90723 23.247 -3.229534 -38.776783 -107.45528 68.4315 0.47847462 20.028461 -66.86444 -48.56694 -34.420235 22.209398 41.547966 -23.203333 54.70294 20.830673 58.306458 -16.572992 -7.128412 -0.9345932 -2.6731467 30.429966 -14.404956 -19.153927 55.19248 13.9803095 -7.1320667 -24.812902 65.60648 -7.185261 -89.24458 -10.872036 52.74389 20.66191 -18.234146 8.48389 8.5078745 41.2272 -47.64376 33.35879 15.815148 -10.4842 94.22689 -59.853058 -29.28156 38.705563 65.40626 52.898113 52.924477 24.734436 -72.276024 -23.044926 50.392036 -119.38314 103.30945 59.683064 -75.08255 53.241234 2.224231 34.75652 -91.71744 109.38375 134.7982 21.903812 25.533094 -20.673767 113.64131 85.58133 -50.987854 -5.165393 20.053583 35.14239 139.10184 -63.957577 -47.048943 105.950035 -75.75902 11.747763 44.54609 31.37083 -66.95534 27.909725 9.129053 33.636063 118.54717 69.426895 127.409164 -28.411644 -119.49005 -0.90820843 -60.80025 -5.0119677 34.365444 -19.596664 174.36499 48.331673 -77.06994 3.261259 48.6252 69.9956 57.220016 -16.342373 -24.204578 1.7953764 99.29785 92.881485 -25.784204 -19.783188 -63.775562 10.3033905 -65.48301 10.956008 10.589863 -15.90484 12.542955 -44.022373 29.105589 -1.7110474 47.445168 36.26657 20.244925 36.14872 8.176742 46.65153 21.253326 8.594017 17.418299 14.389593 1.2516916 -6.7236533 36.05464 86.205124 34.824528 -8.295558 -5.7336173 0.5134195 -1.3062997 49.55759 18.075378 -17.950653 -45.041767 -22.637915 -25.585299 54.191837 -20.190884 -4.174355 36.30843 -31.595615 -10.527999 3.9852312 -11.293654 65.17166 -37.609123 -55.259773 -60.39791 31.78609 18.887308 41.656334 0.25743502 18.693436 11.043728 3.321103 -6.2074733 7.4435253 63.012405 -3.589589 -93.8924 -46.321064 -11.791654 -2.2240973 -1.017843 -20.429756 53.538513 9.486595 6.8522754 -42.46484 -22.235565 -9.39946 29.126558 22.157003 -37.422466 36.91335 34.71165 46.887424 5.2159066 -88.75686 -36.504456 22.456017 -40.70234 -46.127472 15.791809 -9.91368 13.925813 -25.79004 44.412243 38.7763 70.133835 -23.361128 9.648375 5.836955 4.797447 10.030759 98.03448 87.409966 -15.928324 -42.995796 43.929646 41.6435 -3.0398192 -9.740171 18.08693 5.4780793 64.69444 -56.807224 -37.471462 -17.766092 77.050285 17.22347 44.36861 -47.301266 115.59909 -16.628372 24.004503 -105.520256 -20.874718 -24.547983 57.79735 29.823246	Alpha-NeupAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-NeupAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
122164863	1.2267733 1.4860469 2.4380522 -2.3080473 -1.8845667 -4.8540936 -0.79577076 1.2240325 -2.3480854 3.6451716 3.607975 -2.2653286 1.5724605 -1.4287233 0.29547122 -2.6343925 1.0724812 -1.3188531 -2.9880016 1.7732676 -3.4998314 -3.9095628 -2.806419 -6.170955 -2.2867794 3.1830547 2.6531115 6.210276 -2.7392128 -4.6380763 -3.582121 -3.437345 0.57227767 3.9083672 3.4428806 1.5890261 -2.3603394 3.7973754 1.4517431 6.0454583 -1.1437271 -1.0810497 1.4563402 1.0082563 -2.6491966 1.1391408 0.7474914 -0.61821866 -2.120313 -0.16323842 4.6202693 -0.90244436 2.4270885 4.0342574 3.3263397 -0.08268057 1.1508576 -0.34684667 -0.76319927 -1.0715561 0.14635797 -2.379421 -0.1499584 3.551804 -1.8553118 0.9568555 1.0952435 0.9318421 1.3391938 -1.6932553 2.417741 3.0566244 -4.8651633 -1.4529955 -3.0396714 -2.3737123 -3.987951 -1.2059921 -0.2881982 0.16648471 -3.057766 -2.543592 -1.937424 1.7092876 1.9033133 -1.5732378 -3.3680449 2.082796 -0.07296521 0.86016196 -0.7490337 2.864623 1.0167444 3.2120154 -2.1414123 -0.23998979 1.245631 -2.1979024 -0.94579804 0.21471618 2.0126941 -0.24331473 -0.7686242 -1.4145974 -2.8259487 -0.24193399 -0.6224763 -1.333177 0.91316795 3.8843136 -0.71794385 -0.32796937 -4.3356094 -0.33641648 0.037997663 -0.73334765 0.74894625 0.752756 2.506034 2.4112685 2.656216 -0.6691197 0.198259 -1.6762322 1.0421739 -3.7158883 4.9181347 2.6887822 -0.4552802 1.4522625 2.5920124 -0.9667675 -3.7248664 3.6796994 1.1987777 1.1504828 -0.008000106 -0.43572962 6.1755033 1.8995636 -0.062158495 0.13196844 -0.25343955 4.8502026 4.832904 -4.9871364 -0.5799281 3.294332 -0.30255145 0.75817084 -1.6788843 0.6752503 -2.6508942 -0.61744714 0.72644156 -0.5651102 1.33655 2.11289 4.380256 -1.8356036 -7.078061 2.3698316 0.19972292 -3.4543245 1.3371655 -3.468814 2.7088792 4.7958026 -4.0139446 1.7174506 -0.59053445 2.368955 0.011903688 1.7364577 0.35468197 -1.4850167 4.331989 3.3616962 -0.5211303 -4.166311 3.6589317 -1.1329157 -2.8646564 0.416304 1.1044939 -0.18996833 -4.8138227 0.20976225 0.88503987 2.2688227 4.1709023 4.30696 1.4171652 -0.8412273 -3.0795884 1.3037355 2.5760427 0.43319303 1.46021 -1.3644862 -3.9046757 -0.9356134 1.3408864 4.080432 -2.125624 -2.0351777 2.7630622 0.54572016 2.5429318 1.2569788 -2.0801122 0.43525252 1.2518972 -1.2740872 4.787298 -0.6577147 -3.8605392 -2.2661202 2.729329 1.0374131 0.78585005 3.375447 -3.6927342 2.235701 -6.4837155 1.2495977 0.895259 1.4241415 -2.1179068 0.744627 1.1315122 2.493163 -3.4681811 -2.209156 1.0389032 -0.09783453 2.3495915 -2.344542 -0.97991025 -0.20010981 2.691132 0.9717759 -0.052932963 -1.7479172 0.8982799 -1.9790282 1.8976091 0.6894578 -2.2969716 0.5758411 3.6044145 0.6099628 -1.149354 0.74811745 -0.62530214 -0.07126773 4.168008 -3.203619 -0.29129276 -2.6171498 1.9679729 -3.9795895 -1.846399 -2.734028 -0.0889948 2.039904 2.4743457 0.3730835 4.2708235 -1.992961 -1.4274505 0.28915453 5.9569297 5.456522 1.8741319 0.8430983 1.2534012 -1.1048989 -1.8532376 -2.1081333 -2.9406357 0.92906034 -2.2307835 -1.2195317 1.6422784 0.6327958 1.0889853 -0.2776639 1.2359482 1.0283148 7.6834683 1.6165782 1.2562791 -1.2199152 0.23658854 -2.7670772 0.098155506 1.1554438 4.4857183 1.0333036	2-(2-methylthio)ethylmaleate(2-) is a 2-(omega-methylthio)alkylmaleate(2-) obtained by deprotonation of both carboxy groups of 2-(2-methylthio)ethylmaleic acid; major species at pH 7.3. It is a conjugate base of a 2-(2-methylthio)ethylmaleic acid.
22501452	-1.3694913 3.7149177 -0.7885951 -3.714821 1.2320342 -4.379462 -2.9470868 3.572503 -2.5193818 2.3521433 1.673101 -3.2002585 1.1742451 0.01281783 1.4026809 -2.8073585 0.71896285 0.3684844 -5.4395986 3.390802 -4.188536 -3.0710835 -2.0463724 -5.3957005 -0.4350133 1.2822921 1.2916462 2.5515103 -1.7391433 -5.1612587 -1.0411177 -1.4704769 1.8237234 2.8897123 0.32162902 3.861635 1.9098835 4.252482 0.59377027 3.71875 -3.4931664 0.71449864 0.88735795 -0.7144213 -4.9206614 -0.95847094 2.6652684 -0.9756378 -1.6016519 2.5494158 4.163383 1.1899458 3.0236924 3.324214 0.8196169 -1.1060693 0.8236279 -1.8503604 -2.155216 -1.3935122 0.39695382 -1.524816 2.3412583 1.8481867 -2.124644 1.3907123 0.09394138 0.21353954 -0.3029642 1.9453735 0.20406586 2.873358 -3.3426518 0.37735975 -1.6259562 -0.19667807 -2.9155803 1.1199343 1.3119451 3.562379 -0.50477403 -3.4363024 0.4273353 2.073146 -0.027513444 -1.0901997 0.36032796 0.4700326 2.9128592 -1.1023376 -1.481807 -1.6896635 0.5912458 2.405859 0.3721999 0.4565686 -0.092225075 -0.7871934 -2.9044235 -0.8635705 -0.68851554 -0.5977416 -3.38152 -2.578278 0.9391586 -0.5848316 -0.71488357 -2.0982566 0.18403712 2.7359202 -2.0514562 -2.2576408 -3.9379761 -1.7308149 2.0900016 -2.2442951 2.834127 2.6790743 0.06622046 3.5628252 1.846172 -1.2415968 -3.4676826 -0.64307463 3.8433945 -3.887408 4.618838 3.6047385 0.76905143 1.8291601 4.742077 0.73691535 -3.639295 2.799629 4.3754163 0.5425278 -1.384046 -2.373641 5.745069 2.3030815 -0.51083034 -0.19480509 0.37876043 4.0042043 5.659631 -6.385274 -1.2389637 2.1601832 -4.832102 1.310256 5.1363654 -2.7640839 -5.819437 1.0652015 -1.1429135 -0.64631855 4.3387074 1.8327311 4.049425 -4.167987 -4.231247 -0.41792533 -3.6844325 -2.3032637 2.1247864 -3.764686 7.2212067 2.1971755 -2.5270758 -0.19997224 -0.7597062 -1.0832424 4.51164 0.30106744 1.5720814 -2.2495306 4.1314845 1.8508106 -4.103938 -2.7760277 5.4953513 -1.0843163 -2.6725483 0.88266695 4.410298 1.6511837 -3.6298769 1.3667339 -1.2344261 1.020141 6.4691267 0.94458663 -0.25745082 -2.2288685 -2.9404743 -0.70124406 1.6047264 1.5002807 0.6524217 -1.7137717 -1.6693485 -4.0102377 1.2384946 3.4281762 -1.4811019 0.1849138 1.948264 0.24493763 3.7459955 3.1888998 0.73059046 3.561376 2.2000613 0.70434976 3.7463021 1.4955788 -4.561112 -0.21961921 0.97290707 -1.1939714 0.8304762 -1.8182715 -4.001548 0.98275185 -4.9555945 1.1706998 2.3834484 1.013402 -1.4274926 -1.260172 -0.5536931 3.3487217 -1.8552523 -2.606985 0.0591892 1.1800897 0.74909014 0.043073952 -0.06525375 0.32568896 1.3636795 -1.8712732 -2.6466734 0.538923 1.0354602 -3.073137 1.7513344 -0.7634428 -3.295896 0.61988163 4.5437646 2.5015745 0.77861714 -0.89054585 -2.6507807 -0.26255056 4.3289967 -3.0210383 -0.52035475 -3.68738 -0.34929913 -4.084884 -2.427016 1.7691063 -2.4563076 -0.5508486 -0.50070727 1.0936955 1.806909 0.3647317 -0.936131 1.0058535 3.7702758 4.8158293 5.880225 -2.6837308 -0.20245066 0.81979465 -2.3072007 -0.7515372 -3.593588 -1.6016315 -0.33687457 1.855326 3.0942051 -1.5900636 2.4319985 -0.23265631 2.8914595 -2.5435097 5.5554323 -0.85127383 3.2287161 -1.4161156 0.13252158 -3.9170387 1.4091526 1.1847165 2.531592 2.8873243	2-pyridylacetylglycine is an N-acylglycine in which the acyl group is specified as 2-pyridylacetyl. It has a role as a metabolite. It is a member of pyridines and a N-acylglycine.
86290061	4.150215 9.201537 1.1417961 -6.6588793 0.00072484836 -6.26619 -11.966533 2.2530468 -9.229372 3.4318752 8.778451 -5.171994 2.6683898 4.715503 2.3637836 -1.2184472 2.95297 2.2961874 -4.015594 5.3276305 -5.882119 2.008605 -4.9845195 -10.150581 -0.8228731 -2.450862 -1.7529272 11.0692215 -4.301552 -5.2024913 -0.20493136 -3.5323422 -1.1677189 2.77874 2.1030695 1.7896701 4.939163 4.375848 -2.0922582 -1.8565688 -5.292347 -0.7374883 6.045577 -3.1523218 -3.3117757 -4.9067054 6.959222 -4.523292 -1.9336474 3.0873353 10.571075 -1.1285633 3.6258137 0.5595174 -3.3436756 -2.4279273 -1.0326425 -3.6293526 -4.9338565 1.7042112 -1.5645344 -4.269391 -0.98570734 10.132943 1.5134859 5.0859995 -3.159463 -5.228368 0.4652905 4.201011 -3.4748445 4.8477907 -3.7662294 0.9898588 -1.7797458 -0.5656662 -4.2113924 10.061839 4.2711716 8.547168 0.91284597 -0.022484966 1.575977 3.914266 -4.0579066 -7.8730545 4.1048446 -4.7833223 15.343045 -0.15689838 0.9011373 -7.138051 -1.2379497 2.845086 -1.0770539 4.6446075 -3.4155173 0.10561155 -6.5156317 0.3266093 -1.6801338 -3.3745043 -6.6431427 -4.768935 0.21645157 3.9068594 -1.6615453 -5.9108267 -1.1704401 4.5845733 -2.270685 -8.165912 -6.1617317 0.74633694 7.513797 -4.5176353 1.1481429 3.419262 3.0194173 6.529453 1.5349718 0.10278112 -5.313221 0.7481049 9.761275 -11.683646 8.4707775 6.7264376 5.0901065 1.4381233 8.331014 0.4437664 -10.139742 4.246146 4.8509407 3.3318403 -2.2843611 -2.4890132 1.1312534 2.490076 -5.066886 3.8335185 0.8677467 2.6831381 8.475616 -9.327361 -0.4239747 2.73649 -6.2057166 4.74271 4.7681656 -5.238627 -11.835691 2.281585 0.99194676 -1.632816 1.282969 1.2236512 4.813207 -7.145905 -1.491905 -0.2904301 -5.5441833 -6.2891474 1.5047739 -2.6082842 11.517339 4.688292 -3.3279748 -1.5916018 -2.235784 0.87117916 4.1370215 1.1855277 0.031480834 -4.9688225 4.666521 2.2119627 -11.728975 -5.6712646 6.690375 3.5844772 -6.8345895 -1.5016936 6.4808264 2.8233085 -7.3300447 4.450727 -2.2224681 3.8704135 8.652705 2.730492 -0.6038406 -4.6864634 -5.906365 -4.794304 5.967026 0.7055626 0.6619712 1.5561455 1.8794116 -8.512629 3.509742 4.8836913 2.463188 2.368841 2.215378 -0.043601274 4.031091 7.2054176 -2.8670037 3.3868792 2.2516365 -0.6453801 4.3594494 1.0047657 -3.9584377 -0.9370784 0.7863976 -1.903161 6.9723396 -7.4104495 -6.1861644 -4.8699765 -11.00966 0.670469 3.541979 -1.5013132 0.96591467 1.2691724 3.1496754 7.900209 4.3841057 -2.7504563 3.1310322 1.4999647 -1.6249415 2.032064 -1.4807345 -1.2280802 0.60906243 -3.8724916 -1.7051396 0.06515398 -4.8904085 -4.262125 2.5921278 1.0156369 -9.261012 2.7774725 3.7915168 7.4861245 8.072854 -3.2870739 -3.1664414 0.21995288 4.238274 -6.0359554 1.5237689 -5.0598574 -2.988843 0.79184794 -7.5794954 -0.48741603 -4.4392424 -2.2109535 -3.938737 -0.24150965 5.7320523 5.6836333 2.041126 -7.0682817 0.24438348 9.8469715 14.675701 -6.880178 0.7283385 3.9634616 -4.0111036 -3.605598 -10.478874 -8.339875 -9.565927 7.2834187 5.9546943 -1.7910271 5.198668 -3.2054977 4.6505227 -0.16084841 4.9399843 5.867241 9.274172 -5.000005 2.5636196 -7.921284 0.6590366 -2.0379877 -0.8034089 4.8084264	Eprazinone(2+) is an organic cation obtained by protonation of the two tertiary amino groups of eprazinone. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an eprazinone.
56926115	5.731978 10.157142 -2.134781 -4.8334603 -7.3864503 -8.712834 -8.974157 -1.2499107 5.843261 9.006335 6.6389165 -6.844834 -2.3838615 19.177595 1.5856494 -1.8933378 13.285959 -2.8794954 -18.989191 9.795305 -7.1040125 -14.711173 -12.423474 -2.0675967 -13.0482855 3.3939402 2.4424047 20.27568 -1.1495786 -7.045552 3.979934 -0.43128428 0.03416045 9.373844 15.79578 0.7974457 -0.9801481 6.6402946 -8.157524 -2.5284517 -6.2641954 3.7566242 11.040048 -4.513243 -1.711218 -7.54512 3.694036 -2.2722137 -0.9539651 9.109411 8.634985 -6.9974594 7.4045615 -0.36300096 3.8403285 7.8024178 -0.8239172 6.3498635 -3.3679585 -0.85461587 6.9833107 -8.731239 -4.836155 14.478414 -3.6698465 -4.016575 4.781468 9.225574 3.316085 -5.5649247 -4.8257756 3.130757 -7.0788584 -0.78689086 5.7467833 -5.8350515 -6.856632 16.457539 6.203245 8.3742895 -5.193734 -3.7285283 2.063427 7.438509 2.4711814 -8.234274 6.689575 -4.8501644 17.772564 -8.800501 2.8321774 -1.7762454 -2.3776643 0.7520928 -4.2062984 6.549875 1.726871 4.370838 -3.3306458 -2.6712375 2.7775939 -12.311699 -13.9153385 -0.106880404 10.174753 7.098876 -5.2686105 -8.093302 -5.7023516 7.7562094 -9.664814 2.7751682 5.6432743 -3.0380325 13.610732 -7.894119 -1.9509957 -1.328036 8.075495 10.180845 5.67066 3.7699285 -8.475254 -4.2062645 8.951961 -18.027575 14.26173 5.1307297 -7.709717 12.160498 5.4304776 3.16894 -13.322455 5.3925233 18.930347 4.2839055 9.154023 5.604278 13.218376 14.175212 -7.4871855 0.050442643 -1.1118058 5.5077286 5.6648555 -8.691514 -9.018402 9.108636 -8.578851 -0.57748854 0.07831279 -1.0013388 -13.617852 4.2477617 3.6986952 -2.0433903 12.069213 7.4563847 8.107481 -7.1770716 -11.445068 2.6608737 -8.587363 -6.734453 -8.095427 -2.6737382 17.456913 4.7154036 -9.5449915 -3.4046054 1.5205778 6.847823 4.299414 -0.24374358 -5.92194 -3.485403 4.033762 12.708955 -2.2700737 4.317048 -4.614749 5.4837213 -11.616416 -0.25892213 4.6272225 -1.1859162 -1.0226283 1.9685223 5.9787 2.9128096 5.9347925 8.478394 4.3274374 -3.2692654 3.4425824 3.0699568 8.297811 -1.1211993 4.0514627 5.6547427 4.280812 -1.8479571 5.9892197 13.744318 6.2766056 6.2712812 3.966608 -2.867424 4.497859 7.5457096 2.6526299 -1.193692 -6.1743217 -9.122441 -0.9300666 3.9292812 1.3833274 -1.3932663 -0.16468155 -0.18626662 3.5601692 -11.747737 -4.4810834 5.9149246 -2.268168 -10.745147 -3.167149 1.6099626 1.4007967 3.7533143 1.9985671 1.0339636 7.8000894 -0.90137506 1.888034 0.44490358 5.898284 2.4548888 -3.5269165 -9.6291485 -6.3942103 -4.8353753 -9.39588 1.578506 -0.08460787 -2.283998 -0.39154947 3.214434 -2.8245323 -8.736926 5.254404 2.5706882 -3.6255252 4.992386 1.72036 7.143011 6.668263 -6.780843 -1.013223 3.5328908 -8.495025 -0.9804868 -4.33533 2.7303615 -5.690688 -4.08762 2.2250545 -2.9434114 4.0691648 -0.69575304 -0.28977227 -2.3318534 -4.850197 7.0260506 12.4822445 1.0638447 0.9161712 -0.27646285 -0.8487201 -4.431629 -12.892444 -4.877938 -1.5101119 5.515427 5.507578 -11.623688 -15.567087 -1.2918686 14.5580225 5.494207 0.9815398 -4.276633 21.890976 -0.79702634 -4.3299756 -18.3354 3.4495919 -5.251081 3.3219793 9.190521	Withalongolide D is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 19 and 27, a methoxy group at position 3 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 19-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid.
2915	0.20740919 1.9260037 0.6237901 0.09136231 4.6950054 -3.507138 -1.4357831 1.6026554 -1.9508762 2.6463096 0.08174406 -2.1282306 -0.4370286 -0.28665972 -1.0081342 -0.39578083 -0.33343512 -0.94523025 -3.7534676 1.9775279 -2.4284642 -1.2219657 -3.9741166 -5.251237 0.38721663 3.8579879 0.07233749 3.6888528 -1.8999014 -1.8626518 -0.99597824 -1.2940317 0.24032675 3.6092372 1.7867308 0.5509041 -4.239741 3.7246614 0.36509377 2.5035176 0.4072194 -2.7617424 0.6767935 2.789163 -4.111833 -1.0597687 -0.39478892 1.4514567 -0.5014684 2.5832818 -0.18234156 0.15142137 1.982035 2.08354 1.2659513 -1.9445529 2.998117 -0.027047798 0.25642785 -3.535477 -2.893863 -1.8879831 3.3151302 4.173855 -1.3619136 0.23512602 0.09320746 1.5932031 -2.5903707 1.598412 0.7542498 1.6499677 -2.051009 -0.031208836 -1.3368254 -0.34260812 -1.7524548 1.3702332 -0.05969879 1.3064278 -3.3263812 0.56859946 -0.9197265 3.4986675 1.5592917 -1.3002805 -1.0074964 1.3212899 3.016337 -0.42979524 -1.375353 2.5279703 -1.0177691 2.0379739 -2.3207505 -2.1866684 -0.8063222 -1.2559661 1.5027745 3.4511468 0.22817586 3.8788824 0.9093275 1.2265832 -0.5783549 -0.8583815 1.621532 0.6523709 0.7954206 3.3939576 -2.4140625 -0.9631509 -3.5391335 0.21781226 -0.72807264 -2.2106912 0.3511829 -0.40342578 1.4486526 3.033902 1.1771824 1.6480649 -2.8395267 0.5305261 0.17643978 -3.0262563 4.5976887 1.1063526 -0.41466329 1.9596611 4.110543 -1.4820297 0.5998337 4.5407753 1.432313 -0.19259168 -1.2566546 1.9255235 4.1204643 2.7262812 -0.42405993 0.5746989 1.633208 3.5840611 4.4734197 -2.1165438 -2.8703563 5.8315763 -4.6590514 1.3453448 1.9776397 1.5615293 0.43336606 0.78531593 -2.8666708 1.4344096 1.8506514 2.6194038 3.45289 -2.2853818 -3.5487602 0.27304924 -2.4093542 -3.0581286 1.3689237 -1.2037268 2.7395172 2.899185 -1.2483342 0.72175 -0.6011619 0.6511141 0.4984547 -0.906664 1.12131 -2.1377447 5.0661373 1.4537606 -4.0496106 -4.09055 1.7347268 -0.29679716 -0.54524624 -2.299195 3.8459704 3.2754097 -0.71695465 -2.6613061 2.0386271 1.6330006 3.8338654 2.3771534 -0.5893619 -1.7443292 -3.3113384 1.6609867 -2.0220416 2.2074978 2.6491168 -1.4312989 -2.6774592 -3.6860886 1.3752075 1.8808668 -0.7056938 0.017326321 -0.6147257 0.183491 0.11918439 -0.7929739 -1.8923984 0.7132063 0.7686079 -1.6832485 1.3081375 1.957753 -2.6613019 -1.7700744 0.13344008 0.49523258 -0.08295602 1.7272378 -0.22376364 2.432464 -6.0396743 -1.1343367 -2.5842123 -0.6304548 -1.5555358 1.0796233 0.0641288 1.7344263 -2.5509417 -1.146408 0.3008374 2.7154675 4.654843 0.31685153 0.8224879 0.5767313 1.2013102 1.2736027 1.8785263 0.2234016 1.1612246 -1.2218796 2.4494197 -2.4518561 -1.3183055 0.5343699 3.266181 -0.15573983 -0.5017154 0.24984483 -0.03301327 -0.92058533 2.7158778 -5.737117 -0.5438184 -0.764949 2.1406393 -2.3416657 -2.30641 -2.2390804 3.9534197 -0.39354625 4.950079 0.7117281 4.1083546 0.13420013 -2.270455 0.7117227 3.810416 1.9950274 3.0636995 1.4582335 -0.5304988 -2.5611117 -0.16213301 -1.4419843 0.1067572 -3.3265078 -0.64118373 -0.40132555 3.8034 -0.40920782 1.1039834 1.0478815 1.8950124 -0.35834563 4.4877815 0.42771614 2.0999334 -0.6271831 1.6388164 -3.5943408 0.54165864 0.53859174 0.0044477135 0.72981036	Cystamine is an organic disulfide obtgained by oxidative dimerisation of cysteamine. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is an organic disulfide and a primary amino compound. It derives from a cysteamine.
14034680	-1.0149356 4.3240914 -5.2130284 -5.8908553 -3.3152092 -6.308656 -5.515136 2.643874 0.4884145 4.0344977 9.899665 -9.31513 2.6599612 14.675405 8.116134 -2.640168 7.9804735 -0.8982307 -17.672447 0.7983322 0.19292483 -8.928631 -1.2976124 -7.88376 -0.871548 -3.2150452 1.8023258 15.964768 -2.5269804 -4.080595 0.80550903 -0.95760477 4.8519955 3.905604 5.7657404 5.2835884 1.3819894 4.015993 1.4484829 -5.2697277 2.0131602 2.1656923 -0.08596817 -11.628269 -0.40665767 -2.6833308 7.728263 -4.073373 3.1478136 9.614869 8.653653 -3.3769517 6.6948447 8.346232 2.0454192 1.8145485 -7.5812607 -5.3738227 -3.996807 -4.8792953 0.29339084 -2.9755366 -2.0374627 6.2039447 -5.2372775 0.14855812 3.6486282 1.7180487 1.1879528 5.3265104 5.719346 0.3955999 -6.103486 0.4105084 -1.9104602 -3.5052793 -10.267437 11.242384 10.960888 4.859169 -2.4733186 -3.3228908 -1.3610327 1.0602216 1.6815603 -1.8515699 -0.015423924 -5.847974 10.297437 -3.3992596 -2.6049352 -3.4150648 3.181135 0.8847585 1.4349681 3.133193 5.3694324 1.9929656 -2.463701 -1.791321 2.5220845 -10.092964 -11.41011 -3.0585518 4.189937 3.1625443 -0.7590124 -4.1286607 4.05325 -0.42065284 -4.495564 -1.2920703 -6.727271 -2.9197795 6.3463483 -6.4652996 0.29394543 0.59271014 4.4908085 11.019384 6.8416185 1.319509 -0.06357679 -0.9077143 7.616206 -13.182366 9.371681 6.544451 -5.5014596 7.0593004 4.8515863 1.5816813 -13.735701 3.822375 14.434413 5.2960086 -1.32004 0.28772533 11.866861 13.53312 -7.5172443 -3.072603 -5.0131583 6.6296425 11.889527 -15.928929 -2.810191 1.9847573 -12.928455 2.3337164 4.358111 -2.8269713 -21.248373 6.921543 0.18510987 0.3246871 9.184529 6.7685604 4.731105 -10.232477 -9.075656 2.2298226 -2.8658104 -7.081071 7.3509865 -3.2908971 10.733583 10.206736 -5.725317 -3.9876828 1.6556337 7.445786 6.3702292 -1.0627725 -2.5062387 -3.1318858 8.29397 6.213298 -4.041924 2.219902 3.3544009 -1.1092547 -10.984994 -4.885862 5.2768173 -1.9712107 -7.8804145 3.7261906 -0.053132366 0.908779 2.4516432 5.2092805 2.6173513 -0.4328743 -4.7600403 -0.455221 5.2875795 -3.8887448 0.003773598 2.3140926 2.3180187 -8.048148 2.9412491 5.7876983 -0.95558834 -0.73174447 -0.60284483 -6.777844 5.243389 1.473906 -4.238414 8.339927 0.054624528 -4.2130837 3.9184883 1.908858 2.3120399 4.193947 2.5230212 -3.3225343 2.825859 -3.671357 -7.4104214 2.1232324 -9.812347 -0.373557 4.228024 -1.8706393 2.7452896 -3.5520492 6.277234 9.436626 1.5328603 -5.192285 -1.7066293 -0.24942085 -1.3615398 -1.9849138 -2.7875342 -7.4728985 0.015425518 -4.4343624 -4.776872 -2.9763436 0.9629069 -0.26581362 3.087909 -0.0023322105 -3.4887052 3.101818 0.85124576 7.4803567 3.5639336 1.5668105 -1.9016817 -2.3548312 3.7150297 -8.659441 0.2365636 -5.887997 -2.0665567 -9.731274 -6.7475777 2.3961802 -7.3955946 4.4843745 2.63543 3.846541 2.0499282 4.085448 1.9050593 -3.995987 1.480198 11.62421 8.86465 0.043572485 3.9017663 6.0884414 4.7790017 -0.6297091 -16.083271 -1.6087277 -9.153682 5.971822 8.109138 -7.187714 1.6800654 0.39810115 12.369183 4.484585 3.3257418 1.7477536 11.14447 -0.77293646 0.9921346 -8.911265 3.304078 -0.058251843 2.8058195 6.4322233	Arugosin B is a dibenzooxepine that is dibenzo[b,e]oxepin-11(6H)-one substituted by hydroxy groups at positions 1, 6 and 10, a methyl group at position 8, a prenyl group at position 4 and a prenyloxy group at position 7. Isolated from Aspergillus, it exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a dibenzooxepine, a cyclic ketone, a polyphenol and a lactol.
135398013	5.67168 9.161223 -1.8791577 -1.682756 -3.5717971 -4.866639 -10.503457 -2.9399915 -2.1418097 2.1644723 7.0172753 -3.7565427 3.5049558 9.041861 2.0974183 1.9616224 8.138436 3.5321887 -4.0902486 5.102502 -0.7289758 0.8455337 -2.621646 -5.551217 -3.5254729 -3.2313528 -0.7579247 9.518733 -3.54691 -3.1451762 -0.6834291 -1.6382384 0.47280592 5.328074 4.032134 0.4708123 0.8379481 3.8922088 -0.08355316 -1.6277192 -2.3578458 1.7257738 6.141309 -4.4208775 1.2567686 -5.886834 2.4054239 -2.8167439 -0.5832944 -0.32648373 7.8195753 -4.9317927 2.8367689 2.4586458 -1.9900075 0.9741432 -2.881518 -0.93375427 -3.652884 0.6395536 1.0828276 -0.98700124 -5.7846146 10.082277 0.15375683 -0.90924037 -1.8346968 1.7651312 1.707279 -0.15210484 -1.6576018 3.3515172 -3.0572522 -1.2950584 2.4014268 -3.7040243 -6.8174624 11.161378 8.137018 9.479128 2.5830543 -3.6571486 0.57922924 7.7801404 -1.4225848 -5.4353375 0.14063525 -4.783402 11.013024 -3.6853006 0.69939154 -1.7368722 -0.8833787 2.7271876 -2.716871 4.8751926 -1.5879747 -0.04686846 -4.346039 -1.93826 -0.35200092 -8.234777 -7.65011 -2.0307572 4.234043 4.2138996 0.17365699 -10.603222 -1.8473514 5.634049 -1.2154855 -2.5842588 -2.562751 -1.1863143 8.326115 -3.2920737 -0.2372619 -0.20822105 3.319721 3.8489478 1.7723494 -1.0020633 -5.5635076 -1.6942713 10.15778 -11.118477 9.193079 1.1996422 3.1307259 5.2879114 2.3379345 -2.5497792 -9.50069 3.5322247 7.240211 3.2488022 1.0835012 -0.4656492 2.1718106 7.712069 -3.351893 -0.009272426 0.67018914 0.670518 5.3107953 -3.589213 -4.1112676 5.384807 -3.3135011 2.8852043 1.2054619 0.26481208 -11.12017 1.079002 1.6614819 -1.7922857 2.00922 2.997316 3.9038787 -5.189196 -3.1973891 1.2933224 -6.112257 -1.7784479 -0.753755 -1.8149141 9.77801 5.3661337 -5.848615 -3.0790536 -1.6853701 2.570382 3.941225 0.017466046 0.8771439 -0.8470664 1.7038562 4.916405 -2.4194527 4.679083 1.3663398 1.0650238 -6.104785 -4.1984534 4.1645637 -4.478189 -8.536528 4.0019493 -0.18854353 2.0926096 8.1785145 2.91481 1.8124373 -4.3796854 -3.345899 0.23738419 8.347496 -3.1979604 2.0262945 2.6870632 3.2970924 -3.9900713 2.9721127 4.504693 3.7763445 3.4127274 3.351418 -2.3510902 3.9528754 5.8825316 -1.0496589 4.113305 1.4134947 -2.4039814 5.3944283 0.1483632 0.007648863 -2.527097 -0.20681468 0.17950578 7.584051 -8.788537 -2.651756 -3.076962 -6.8908367 -4.9901705 4.120564 -4.5026646 3.2248235 -0.86376023 4.5870376 6.5364456 5.32389 -2.6402972 1.6517746 2.663519 -0.71914864 1.6160811 -1.5314801 -2.5254076 0.34074405 -5.5090013 -4.5388184 1.4913558 -6.776138 -4.428649 2.4605317 4.1763935 -3.5434363 0.7792045 3.8675148 5.220074 1.9560449 -3.9264588 -0.17368317 3.1086264 3.0089502 -6.180423 1.181541 -5.2028685 -2.6024454 -0.766579 -7.460515 -0.6730862 -8.355321 -2.216608 -1.8180642 -0.70242935 3.884612 3.39464 1.3066162 -4.185185 0.42521703 10.318727 6.1413684 -5.551553 1.8584081 4.4559336 -4.0825467 -4.98155 -11.744213 -6.0880504 -8.13938 4.5396886 2.431602 -3.6003623 0.42048943 -1.1966879 4.4059978 -1.9940583 1.4856694 2.6388075 10.638007 -0.57189935 2.554847 -4.785958 2.8001764 -3.3992436 -0.2981487 5.9838457	Akuammicine(1+) is an ammonium ion that is the conjugate acid of akuammicine, arising from the protonation of the tertiary amino group. It is a conjugate acid of an akuammicine.
44140593	-3.992783 16.961187 -4.692315 -7.2809057 4.661634 -10.2822895 -20.830006 7.1855087 -9.692358 8.886635 10.097112 -10.12293 0.23752478 16.821918 9.93914 -6.41784 1.0112562 2.4542253 -16.079557 7.360286 -11.5942745 2.4143052 -2.322917 -9.015383 -3.4076614 -2.6425188 -8.609667 8.81293 -1.3184714 -9.919232 -2.0406113 2.2035189 6.0099907 1.8895235 -0.5543295 5.4380145 10.841029 4.077804 1.8516846 -1.900948 -6.2476897 5.3683453 2.5516992 -4.159627 -9.034155 -8.960709 15.905833 -10.673484 -1.612719 3.1077871 13.845508 0.28913087 9.501591 6.6652966 -3.7595215 -2.3324347 -4.4057503 -10.266533 -13.301703 2.412845 1.3178046 -1.9220353 0.15023547 3.1217966 -4.442086 2.8332663 -6.751859 -0.5650578 -6.339238 8.595804 -3.807889 7.6388826 -8.322309 -0.26723963 -3.4397414 3.1918316 -8.866957 10.148105 7.784133 12.651289 8.059141 -3.870451 8.383834 0.9166439 -10.483233 -0.40471566 6.265159 -8.978078 10.750724 -4.1783514 -7.9422116 -19.901928 0.88113266 -0.14964223 0.8054747 1.5551109 -5.7111573 2.90426 -10.614125 -1.970207 -9.335673 -8.546324 -8.431646 -8.643865 7.066585 1.265149 2.2872648 -7.0902967 3.903666 1.1304079 -4.00285 -10.267028 -11.438169 -8.516631 12.582647 -8.654878 9.136351 4.009378 4.155737 8.977629 6.022735 -6.0436068 -13.545789 -0.21877447 20.161476 -12.495449 14.573731 7.754275 4.0667844 0.31135628 10.0860405 -0.063584425 -12.350463 0.7151931 13.649596 6.848971 -4.9731297 -15.60922 -1.2010432 8.480306 -4.0583262 0.78082365 -0.893781 10.997161 16.385605 -12.118544 -2.2311337 0.23542461 -18.379522 4.0950017 22.830605 -13.097381 -27.598223 3.9843 -3.7139044 -4.6420717 2.1719031 -0.5642442 4.4153814 -18.332148 3.494033 -1.4390683 -11.923532 -2.7121944 8.448881 -4.096264 21.531908 3.0085006 2.2008111 -5.8149323 -2.5444188 -12.431483 15.234537 -2.1244106 9.919365 -10.416407 3.6563435 -5.647232 -8.385058 -0.5502869 15.43867 -0.84861624 -5.1216173 -6.0665135 12.505913 -0.23128964 -15.985422 7.128594 -7.153189 -2.372477 23.432837 -6.063542 -5.843578 -8.716498 -10.041323 -7.4129553 2.0953093 -3.4431436 -1.4288936 -3.2871833 7.1122184 -20.194466 4.265252 8.8638115 0.15808688 7.113708 -0.55542 -4.706858 18.393467 7.8917317 0.30606073 18.350437 9.143731 11.9752035 10.454147 8.222118 -4.2716765 6.1316233 -4.9779825 -6.5095162 6.422557 -29.659107 -10.252493 -10.197738 -13.727092 3.4945803 16.919958 -10.739922 6.3677683 -7.8341904 -3.0064678 16.97094 9.5836315 -6.911818 -1.8476659 3.0401204 -4.2050943 0.76367545 6.7214704 -0.7784203 0.5406773 -14.902939 -11.401973 0.4371585 0.07855552 -5.455147 9.749114 -0.18462498 -10.751852 0.55278766 5.144103 11.332794 10.857772 -5.266224 -6.44695 4.695237 9.088986 -9.787364 -2.3643715 -14.179649 -4.0845914 -2.3974588 -14.543081 10.444862 -12.787237 -2.3605988 -11.3875675 2.5511284 -0.33588323 12.550122 2.6264093 -0.98813075 10.223477 16.091146 22.460909 -11.835367 9.631536 8.765604 -4.235927 -1.9339905 -9.49175 -15.711678 -6.4455543 13.036275 6.2661357 -4.5230184 10.796484 -6.209722 4.486978 -7.9172354 4.7075152 6.2172775 7.5844436 -8.567676 6.0187707 -5.540726 1.5515138 5.6424527 -1.5825894 4.4904766	Tris(2,2'-bipyridine)ruthenium(II) dichloride is a ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 2,2'-bipyridine units. It has a role as a fluorochrome. It is an organic chloride salt and a ruthenium coordination entity. It contains a 2,2'-bipyridine and a tris(2,2'-bipyridine)ruthenium(II).
42607303	4.174408 12.158706 1.0761907 -13.341477 -1.7168928 -14.228202 -5.9923368 7.812823 -12.985816 7.760231 13.626114 -13.633496 6.314685 -1.3908274 0.06143172 -10.243953 4.2261076 4.086601 -20.28469 8.445901 -8.769531 -10.702083 -4.853789 -16.853172 -7.3168006 8.274106 9.7428875 13.14294 -9.74847 -14.91547 -2.3350565 -7.2599607 -1.5066817 13.106363 14.614806 12.948987 -1.8445725 12.805147 1.7071326 13.76026 -2.344006 -7.1612177 -0.8275626 -0.17414223 -17.002806 5.2916145 -1.0316823 3.7116528 -6.7649255 7.133293 12.489746 8.136128 5.671116 10.7062025 5.381231 -4.7590113 2.278885 1.9455979 2.2108111 -8.113029 -0.3303216 -12.9044485 5.9705486 15.744956 -2.9875948 5.127423 6.4100633 1.7146783 4.0212073 -6.239027 8.683179 4.962716 -11.556265 1.8577489 -6.358885 1.3324442 -8.864033 5.913732 2.67553 8.588911 -11.81978 -4.2244897 -0.34322807 15.554712 6.0480113 -5.7434244 -3.9164643 4.3450656 13.638817 -4.8929195 2.0635192 4.2966466 6.718459 4.524007 -1.4233761 2.2578206 -0.17704588 -2.4629023 -3.9952967 4.7674785 7.528916 4.2963014 -9.36226 -6.3148656 -6.749962 3.0695286 -5.703198 3.332284 1.9208995 10.6013365 -8.792742 -3.2949743 -16.147058 -4.6113205 -1.8561317 -1.9604307 -5.263384 11.471269 6.9250402 15.311787 13.463179 0.1616956 -1.965355 0.10046823 9.211078 -19.815727 16.76869 18.256739 -5.8607 8.648338 16.768993 -3.0708616 -8.490673 8.215048 13.288896 -8.069261 -1.1257511 0.4497467 24.790375 2.9575005 -3.0579388 -0.668767 6.55346 11.796801 17.355867 -23.556839 -7.1972384 13.077759 -11.14106 -0.29492366 0.965912 -3.2557285 -13.512926 6.1737137 -0.25149596 -0.71162164 6.5935383 13.303988 19.102764 -4.879568 -19.496786 7.4815927 -3.3051229 -10.218676 9.695919 -6.6337056 14.2146015 13.454966 -7.3339787 5.6441584 -3.1166549 12.771524 1.5374022 3.5774438 -3.3327005 0.9967716 24.418644 10.781681 -14.3777 -15.789691 8.275989 -1.7227786 -12.882853 3.5134566 12.210562 8.498263 -8.453278 -1.9533274 6.6021433 10.73838 10.606877 17.221594 3.0458248 -8.652096 0.4698706 6.9602284 9.631913 6.504705 8.587447 -1.3860484 -5.1049247 -0.049736254 3.3813622 4.2126784 0.8462201 -7.329494 5.109062 -2.718 8.682876 0.7762308 0.38256907 4.8996634 7.6499677 -8.494985 8.827769 -0.95098317 -8.219653 -7.024261 11.313601 -2.8134685 -3.3807547 14.02729 -9.5217905 7.9605713 -23.18019 5.6552854 -9.826993 3.4345222 -10.51345 10.139248 3.5368967 5.1030107 -7.720171 -8.197181 5.291491 -0.17818245 10.430265 -3.9747243 -8.534134 -7.893208 -0.42191622 -1.612848 0.37377676 -5.1351285 2.8212001 0.90391845 -2.726142 -3.0699072 -9.722014 10.717725 15.590857 4.704802 -1.3661997 5.363025 -0.45872897 -5.92757 17.176931 -5.3084755 -7.4049954 -6.5379496 6.3988304 -13.262088 -4.8482037 -4.218031 3.7402139 4.3936415 13.838678 -0.32428533 14.733697 -6.7968683 -6.7018642 -1.5716069 5.143664 7.231038 6.6516147 10.72377 -3.453658 2.1045988 3.3139896 -5.9926567 -13.066259 7.0394425 -2.0399244 3.3792527 13.914225 5.8351674 0.9915655 -0.22696997 12.43049 5.3713465 17.545038 -0.07290541 9.14324 -4.3729367 0.25556207 -9.127638 2.8973756 3.2205043 9.731646 5.742343	Eoxin C4 is a leukotriene that is the 14R-(S-glutathionyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has a role as a metabolite. It derives from a glutathione and a (5Z,8Z,10E,12E)-icosatetraenoic acid.
77993	-2.2462065 4.321729 -1.9015434 -1.5251884 2.7656796 -7.696538 -8.088293 4.6158214 -4.811795 3.7768326 5.6430764 -7.6193447 0.34508592 10.12609 4.7648315 -3.2318983 4.193654 2.8302598 -7.5573993 5.777651 -7.899068 -0.09922722 -3.664576 -8.0578575 -0.17038283 -0.70685726 -0.32949948 10.029389 -6.31481 -3.623807 -2.93963 -1.7291863 2.173551 3.621881 0.9497375 3.5727048 3.200034 4.030999 -2.6808226 0.12052506 -2.9397104 0.4711619 5.5793505 -1.3711529 -4.69802 -2.6593874 9.724098 -3.7808294 -1.0829954 4.375084 5.5824523 0.6250109 4.122544 2.9726458 -4.852647 -1.6126014 -4.3678308 -3.8390887 -6.835363 -1.9469123 -0.1551247 -0.07023687 -1.6873926 2.9874084 -1.8882296 2.2000372 -3.8681004 0.1663934 1.1880546 1.5142038 -0.46538273 2.358099 -1.3564613 -0.56508 -0.9783351 -3.0219867 -4.5565042 9.900196 7.6432443 10.306925 2.938234 -3.139903 0.8073776 3.8107572 -2.5345273 -1.727309 2.8555684 -2.8872526 10.091837 -3.3449757 -0.6176616 -4.243909 -1.8779635 1.0428987 -1.1721662 3.3907247 -1.0148071 -0.96324605 -8.64362 1.577803 -5.5338182 -3.226858 -8.948194 -0.88551116 5.3566003 1.7881156 1.9614661 -7.837186 0.40565342 5.047277 -4.1288943 -4.613249 -4.158129 -3.3407154 9.4389515 -5.9945765 6.3523526 2.0507352 1.7862735 10.826271 2.4975884 -0.43903583 -7.4420257 -1.3742344 10.597306 -9.055137 7.646876 5.0316286 2.653696 4.956706 9.269878 -1.4487549 -9.416957 4.918332 8.303926 2.7299044 0.72457683 -6.322819 2.9503288 8.433246 -5.973457 0.18461691 2.211766 4.9464498 11.928783 -4.808136 -3.8769066 4.8036942 -7.8758197 3.6744556 9.659651 -5.460029 -11.240772 -0.38096267 -2.3323781 -1.2456542 4.4377127 0.39433283 4.7585993 -7.3813186 -2.5526817 0.3635394 -8.684293 -4.039643 3.9595237 -6.1696534 9.743997 3.836086 -3.4875832 -3.9874408 -1.1391383 -0.4052807 7.867602 -2.0490232 2.747686 -3.6390588 3.4182792 3.1945767 -7.9821744 -1.775983 10.660449 2.1264846 -4.7623687 -1.7150558 7.8414035 -0.7582343 -5.350402 4.6197567 -2.3193464 1.4378306 11.8047495 -0.116431296 1.2882447 -2.0828707 -6.08723 -0.40902734 3.3546524 0.5027895 -0.77546984 -0.2604006 2.3943222 -12.950774 4.428133 2.877564 1.4673283 4.343368 2.1931028 -1.9793265 5.2839665 6.8914046 -2.2794957 7.173888 1.1912228 0.8850069 6.987321 1.2291701 -2.6035857 -0.37601212 -4.58724 -3.8302152 3.4373612 -9.672427 -7.9208503 -4.6475654 -7.916366 -1.902832 4.3811626 -3.1871724 1.7492571 -2.197111 -1.2305436 7.509103 3.1832414 -1.0029848 -1.483922 0.75086856 0.39781046 1.1827048 0.81892216 0.11858617 0.7971581 -7.8406363 -5.7188683 -0.07962173 -2.8267932 -2.8189883 5.765787 0.7324343 -6.012646 3.4060125 4.185736 8.023606 5.704861 -1.2953894 -8.508608 0.8327267 4.991598 -8.0488205 0.74790585 -8.441434 -1.1167711 -3.1189702 -7.290784 3.1500778 -8.702192 -2.8866863 -1.5810425 1.7397138 2.8633807 6.444878 1.85902 -3.7936802 -0.5192145 11.985736 13.482504 -6.145939 2.080754 3.4454694 -1.719496 -4.6923504 -10.079903 -8.871137 -8.707457 6.974111 6.7442007 -7.2126026 4.957144 -0.65898925 8.550328 -0.52512234 4.479849 -0.41521934 10.162515 -2.931937 1.7563922 -4.5748997 0.60802424 0.1831882 1.8427305 5.832331	Eletriptan is an N-alkylpyrrolidine, that is N-methylpyrrolidine in which the pro-R hydrogen at position 2 is replaced by a {5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-yl}methyl group. It has a role as a serotonergic agonist, a vasoconstrictor agent and a non-steroidal anti-inflammatory drug. It is a member of indoles, a N-alkylpyrrolidine and a sulfone. It is a conjugate base of an eletriptan(1+).
14160510	4.9285126 6.3298697 -0.28754526 -1.8356638 -6.0564322 -8.149874 -4.2517824 -3.1334777 5.1688356 5.553914 4.865608 -4.9852276 -2.759367 9.097443 0.8714947 0.6198006 14.765847 -1.3764439 -10.5657215 4.6034245 -2.1611712 -11.839092 -7.650023 0.6441641 -7.4149733 0.24270283 -0.59762776 10.6007805 0.4123686 -3.6960773 1.6580068 0.021666512 0.012314409 7.063104 10.620474 -0.87859917 -1.8051543 5.3965945 -2.169606 0.3229232 -6.569877 3.2066796 11.4167795 -4.059764 -1.5178372 -4.350831 -0.8456421 0.082988635 -3.7252386 2.9777062 7.654358 -3.832721 3.5968227 1.8912885 2.5624044 11.128139 -3.506324 7.935596 -0.4880516 -1.0740173 8.639848 -7.8725224 -4.7075343 14.014585 -3.4692194 -2.695864 4.922898 5.9659414 2.647835 -2.0104358 -4.4226236 1.3413552 -7.2744703 -1.4367936 4.1031632 -4.7809515 -2.522582 11.706325 4.151323 7.091021 -3.0246542 -3.705286 -0.175264 9.903952 2.218806 -6.69897 4.189528 -2.7352016 10.335543 -3.2241974 4.171013 -1.3537008 -5.706333 2.2844844 -4.6516266 3.4714687 2.1775348 3.082777 -5.4430513 -2.1970346 4.6290016 -8.527571 -9.600498 1.0572604 8.95634 5.777918 -4.3283033 -6.480273 -3.8824284 7.6215386 -6.0662546 4.7627587 5.6252584 -1.1907701 9.69464 -5.6178117 -1.6715369 -2.587931 7.5388374 6.6644135 1.8447862 2.0603704 -6.3569994 -3.2986336 8.669285 -10.336868 9.129732 2.9628568 -4.1590014 7.549013 -1.1779002 1.881513 -9.923963 4.0156364 14.603492 4.2209573 4.985475 2.6484435 10.152279 6.8289127 -3.2273533 -2.1183214 1.7542131 3.5161595 4.0490847 -5.586088 -7.8756413 5.7886786 -4.7380676 -2.4912562 -2.5639126 -0.07274273 -7.4738355 4.2718353 4.7480087 0.5541557 7.0547786 4.74043 5.983739 -4.4357333 -6.1135955 2.0100763 -3.6753058 -2.9295857 -8.957385 -0.5701449 16.023523 3.1755574 -7.813425 -6.044035 -0.1159659 6.7505474 3.050832 -1.2331345 -3.7058742 -2.6241107 1.8375453 5.7919593 -1.7726319 5.1817293 -5.638359 2.8380551 -9.921377 -1.020185 4.1431265 -0.93320477 -5.9923806 1.4966035 5.061679 0.70743227 8.665198 3.855957 3.853848 -4.1870127 3.0501308 1.5038531 10.913767 -0.91496396 2.3537433 3.963733 1.1988345 0.91899276 3.4461546 10.413811 3.6547072 1.5613511 6.7970195 -1.4241048 4.396427 5.865853 2.0290248 -0.35410184 -4.837052 -8.8203535 3.5131311 2.5396035 -1.3392495 -3.0607297 2.6140628 3.0018034 3.8644617 -6.829316 -3.1817214 1.6580502 -1.3795816 -9.731322 -3.1510584 1.0565159 1.8393707 5.278477 1.1602277 1.5222299 4.433526 -0.902562 0.19621241 3.728513 3.1007736 0.21098894 -4.858642 -8.995061 -4.568459 -2.1851041 -8.671864 2.668726 -4.0129323 -5.200128 -1.1783657 3.2015717 -4.340454 -7.0667896 4.0089493 1.7744651 -5.5067735 3.566572 2.4415834 9.210496 5.1182656 -4.543157 1.571979 0.8751526 -8.460321 -1.5517645 -2.5512042 0.24299085 -4.3149304 -6.203673 3.2526991 -1.1454511 4.1086736 -3.35671 0.6531066 -0.9294379 -3.054844 9.92393 6.482038 1.8634226 -2.1016724 3.8039906 -3.7752333 -3.9754078 -11.57218 -4.3188066 -1.8425498 1.9747584 -0.39110786 -6.5875506 -11.761614 -0.68785375 9.001452 3.290211 5.0663753 -4.473045 15.610814 4.457366 -3.915889 -13.765162 4.0504847 -5.037266 4.892609 8.462452	Gibberellin A72 is a C19-gibberellin, initially identified in Helianthus annuus. It differs from gibberellin A1 in the presence of a beta-OH at C-9 (gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
6931523	-1.3416748 2.3500788 0.34075552 -4.6833563 -0.19595759 -6.950044 -1.830393 2.192438 -2.6884284 1.6124246 4.3964286 -4.13085 1.2418196 1.7180152 1.2881371 -2.3473723 -0.14049459 -0.2431162 -4.987752 2.3260605 -4.717634 -4.395827 -2.0844123 -5.2316356 0.27478278 0.066851884 2.0103602 3.768724 -1.9406345 -3.8237069 -0.89361554 -3.5436757 1.5560535 1.7346916 0.46071717 2.7453432 1.0207751 1.662238 0.96405447 3.8294716 -1.6863033 0.63975 1.3340673 -1.9841846 -2.943117 -1.0787578 3.0111618 0.13899453 -1.7851619 4.4491534 5.3241615 1.2114996 1.4927185 3.5178294 1.9296994 -0.35511327 -0.23201573 -1.5550596 -2.0370717 0.17170231 -0.98691106 -0.4880433 1.1923186 0.44620812 -2.733464 2.8812559 1.7644242 -0.19945069 0.025510298 1.2407101 1.2753041 2.6436565 -3.2387056 0.40619892 -3.2012043 -1.4115845 -4.065316 1.3186855 2.0032036 3.4763985 -2.320604 -3.9059713 -1.0757351 0.48166344 1.6919785 -1.9912856 0.9252255 1.2456764 3.2529378 0.02468387 -0.46441576 -2.142349 -1.2516315 1.9655246 -0.7825419 0.55227745 1.488048 -0.24613345 -5.364584 -0.34852153 1.076041 -1.3648406 -4.5690217 -3.434837 1.6431669 -0.8076308 -1.2837353 -2.5782204 0.92840654 2.2609258 -3.5120127 -3.404201 -3.4766033 -0.09509422 3.9589903 -2.8535814 3.6628659 1.3074132 1.8351933 3.8023968 1.5366426 -0.7249198 -3.0531292 -1.3564763 4.8083186 -4.592085 4.634446 7.2945476 0.055546656 1.0183882 4.8057523 1.8590662 -6.0873075 2.9801128 4.38537 1.4937875 -1.5507622 -2.7763941 6.3258586 1.4552795 -0.79136884 -1.231347 0.5660005 4.8513103 7.6943173 -6.6252856 0.124783024 1.9903238 -4.104085 0.7240841 3.8423085 -1.8089862 -6.979288 0.96799695 -0.89839184 -0.13505174 4.35484 0.99888 2.63504 -3.4793317 -4.8245 0.3306339 -1.8355339 -4.3783617 3.3135922 -4.131171 7.6045194 2.7522717 -3.74305 -0.8894024 -0.11830674 2.5681963 3.3178616 0.40636927 1.0118566 -3.159377 6.394313 3.5376234 -5.058886 -4.2930474 5.69214 -0.7920653 -4.8697624 1.3487554 2.7122447 0.37579954 -4.2799344 1.7714434 0.22892612 2.332126 6.043434 2.0051842 1.0334471 -2.162891 -3.8826149 0.18124317 2.4281201 1.183166 0.18208322 -1.5836897 -2.3076708 -5.44598 1.1226212 3.124376 -0.34312505 -0.8265666 2.3619077 0.62246835 4.0933695 2.911791 -0.68738836 2.0418537 0.7003364 -0.00058692694 2.7989752 2.2196429 -4.4687114 0.41797984 0.8557353 -0.7490777 1.2365957 -2.1402261 -5.110842 0.27233195 -5.6786594 0.63548875 2.648011 0.15986419 -2.7731128 0.40720394 0.5492283 4.670218 -2.0591245 -2.1620164 0.16549037 0.9147114 0.15521552 -0.12313096 -0.35092744 0.24872887 2.5982547 -0.69908595 -1.4052377 -1.2181641 1.3388529 -3.0512857 0.9117855 0.4749191 -3.2344213 1.9571228 2.8404505 4.492879 0.51464695 1.9701291 -3.3985798 -0.41080937 3.9909914 -3.1354687 0.9709891 -3.0571563 0.5853706 -3.4974349 -2.230179 1.3353466 -3.2241192 0.23263127 0.015369296 2.2030182 3.2631388 0.16891761 -0.021023303 -0.067499675 1.8783406 6.6940227 6.610494 -2.4583771 2.1345465 2.8140814 -1.0186319 0.31121808 -4.879098 -2.8015249 -2.5275435 3.561621 4.500758 -1.9600412 2.5146422 0.15335846 3.9625957 -0.24163632 6.096688 0.3356712 4.6637077 -2.719665 -0.50641507 -4.1584263 0.5810679 -0.7600014 3.1753955 1.912129	N-acetyl-L-tyrosinate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-tyrosine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-L-tyrosine.
45266618	5.2168865 9.08895 -0.523562 -4.2977877 -0.99554765 -8.069402 -6.6905456 3.3519316 -4.788342 6.7371325 6.4355583 -4.6005154 -0.3533167 4.1042495 0.5808798 -2.6455548 4.963105 3.4345467 -11.676981 3.8237612 -4.753751 -6.7930117 -4.6445284 -8.123387 -6.4476414 7.463668 3.2014856 11.454194 -1.9433277 -6.1078005 -0.18611333 -6.5379395 -1.4024117 7.4638133 13.577856 3.3055434 -0.7857485 9.295568 -3.2986312 2.1694467 -1.2574995 -5.235977 3.0675497 0.58775854 -8.999134 -1.2403747 -1.009009 2.0163376 -1.1533263 5.013728 6.827827 0.63229054 8.718548 4.164061 4.0970716 -3.6829169 0.22089233 0.4856649 -0.6476251 -3.8440058 3.0907214 -8.797625 -0.5116997 11.945933 1.7195395 -2.790279 2.8364098 0.4173742 4.3109274 -8.622206 1.7498806 1.6861143 -4.869691 1.8593122 0.270072 2.0728526 -5.045689 7.243967 1.7442914 1.2298864 -6.1810207 -2.0345573 3.5857854 7.744457 1.4075089 -3.2729795 1.1821663 -0.4604807 8.617748 -6.24663 2.161434 3.908817 5.385201 -2.4853163 -3.627879 1.294778 -1.3816657 -0.9029125 1.158569 -0.45892268 4.4296284 -0.22828956 -6.229225 -3.3969092 -1.0729032 6.384654 -2.0900447 -0.11229019 1.8423095 7.047871 -5.72986 0.15504682 -6.697094 -2.470327 3.2036572 -1.6053869 -5.09338 4.5865088 7.81934 7.5308 10.440318 1.9015363 -1.9433706 0.70064807 7.060499 -16.306025 9.4808 9.995203 -6.414686 7.002015 7.836526 -3.6050386 -5.392023 3.3875005 9.427281 -2.8348498 4.3044806 2.5371644 10.405393 3.409096 -0.12710387 -0.43677765 2.9143224 7.3825207 7.8223996 -9.035589 -2.867109 9.39286 -8.024897 0.27855432 0.71164876 -0.87875086 -9.692475 1.5513543 -1.6404653 0.42097318 4.1068144 8.853303 11.786336 -3.5581357 -13.315907 3.7518497 -2.0574808 -6.345875 3.8226135 -1.2068684 6.8044066 8.560932 -6.224056 4.505125 -0.53051347 7.57177 -0.65776503 1.3925662 -1.3230472 0.35080066 9.289946 5.6790075 -4.347377 -4.0886474 0.85778034 2.5961435 -7.816187 0.61552334 6.4134626 2.2698617 -3.1628647 -3.328354 5.459012 7.1183033 4.906614 9.150737 -1.4455677 -1.4465408 0.5904499 6.0479393 5.3174434 4.2656455 5.348888 2.394309 0.004442811 0.7604161 2.360614 3.5568416 4.703803 -3.9112105 0.9406565 -5.3134785 1.7416303 -1.2447827 -0.12520628 -0.07950333 2.6397617 -10.170143 1.7217599 -0.6147405 -0.87456477 -6.0006495 3.532862 -4.5926366 -0.45979008 2.7631967 -3.2862818 4.820322 -12.7424345 0.055042505 -8.444679 -0.21729536 -4.437003 5.337968 3.6375465 -0.75247264 0.75551873 -1.8994722 3.0504718 -0.70637256 10.297522 -1.159958 -6.851221 -5.8051915 -1.1330026 -3.4125977 -1.1003928 -3.1765332 3.6712065 2.1916406 -1.0261862 -1.1178541 -5.0128117 3.0346646 9.859987 2.1130528 -1.8391713 3.7963097 4.6874595 -1.8210497 9.646044 -4.7990413 -9.472274 -4.104007 2.243901 -3.8496437 -2.1609929 -3.3364305 1.5554211 1.1651762 4.72656 -5.2987695 8.12182 -2.4265804 -5.164037 -0.8419451 1.849489 1.1872182 4.253852 9.677444 0.5063232 -1.6408672 2.4915667 -4.504895 -6.4601007 2.2631025 -1.7733787 1.1110733 5.835041 1.2377198 -4.813722 -3.580882 7.7321463 4.391833 4.9553795 0.7739662 9.3267565 -2.3495376 1.9847192 -7.0119 3.2857437 -0.5133655 3.5084078 3.3648968	Prostaglandin H2(1-) is conjugate base of prostaglandin H2. It has a role as a human metabolite. It is a prostaglandin carboxylic acid anion and an oxylipin anion. It is a conjugate base of a prostaglandin H2.
2733294	1.7288517 2.8011456 0.5912791 -2.3482165 -1.3046257 -1.6755726 -2.4696827 0.54392403 -1.937507 3.044759 4.5874634 -1.4834849 2.245941 0.6836807 0.34871906 -1.4531984 2.0697231 1.4439465 -4.492656 -0.05725956 0.6184977 -1.3939075 0.34694296 -2.9935932 -1.736552 -0.6149591 0.357688 4.6386523 -1.5136241 -2.7113907 0.40815595 -1.9629987 -1.3729242 1.32537 4.2728777 1.9026625 -0.15258473 3.0849674 0.5777159 0.9798571 0.6609703 -0.1945813 -0.23275232 -2.489243 -2.2711973 0.42291334 0.104286894 0.9914077 -0.27418438 1.9278734 3.0964274 0.43379587 2.1590462 2.6531177 1.0954674 -2.0016675 -0.24150312 -0.58144164 -0.5187943 -1.3690884 -0.14832631 -2.3916516 0.0060280636 4.76163 0.10117635 1.3781047 1.3770701 -1.5022396 2.668354 -1.4982297 0.9300966 0.29558134 -3.2114756 0.79934585 -0.7317729 0.76497245 -2.9341671 3.164043 1.6372275 0.41066456 -2.461432 0.13252766 -0.010209693 3.176201 0.68955207 -0.4619469 0.15081322 0.09154694 4.8192782 -2.6378343 0.4002215 1.1264426 2.0629895 0.4073404 -0.804262 0.07634875 1.7723392 0.104260825 2.053933 0.28601968 1.7470247 -0.34010816 -2.0317562 -0.8098874 -2.8928752 1.6112701 -0.404953 -1.5043557 0.8332314 3.1921015 -1.5771092 -0.1574412 -4.1838984 -1.6270496 0.2742039 0.38145077 -1.8101491 2.8066251 1.8906975 2.9339278 3.4384305 0.08579877 1.776469 -0.30439013 2.175204 -6.7558846 3.4346087 4.66482 -0.3627876 4.301558 3.3097658 -1.5790553 -3.2333782 2.344711 3.2676513 -0.0832132 0.75104815 1.1642001 5.2572293 2.8179567 -1.7247434 -0.14000545 -1.1496952 1.3525126 3.2874393 -6.97004 -1.0330082 3.118195 -3.117714 0.29790917 -1.0770972 0.14462562 -4.196629 1.4500222 0.32026216 0.2543188 1.2855259 3.4195166 5.5864673 -2.043992 -5.200039 1.5750369 -1.1314272 -2.5893338 2.2406852 -0.31361908 2.3282506 3.9358647 -3.3104732 2.3197215 2.3376727 4.3264894 -0.19462463 2.080449 -1.0441442 -0.071828395 4.550438 2.69311 -2.7279024 -2.441955 0.25449196 0.66807 -2.6192443 0.3423981 1.9746844 0.7176835 -1.4264946 0.40518713 0.2613737 1.3484083 0.38119566 4.5343895 1.0068007 -0.5178437 1.670519 0.5851709 2.9559348 1.2612547 1.2198858 1.6167718 -1.0162818 0.08753692 0.5059117 1.738774 0.3141775 -0.8299277 0.5446389 -0.52978003 0.7959721 0.72606057 -1.9278781 0.08332801 1.7341114 -3.4534533 1.2384851 0.060208276 0.0056189746 -2.0852385 3.1248705 0.253714 -0.97920525 3.832434 -2.8628578 2.2531476 -5.130448 1.7689638 -2.0135689 0.5638213 -1.2450353 1.1439131 1.7639585 1.3575683 -0.4415625 -2.4625094 0.9190029 0.99468005 3.1235857 -1.2524362 -2.9157946 -2.40824 -0.41739276 1.012596 1.0295501 -0.9092705 0.19054158 0.9592637 0.4205275 0.8611062 -1.3923974 2.8206606 2.0095222 0.31309205 -0.33662578 0.008493766 0.98056304 -1.717294 2.2663894 -1.4634252 -1.500218 -1.3398106 1.1458489 -1.8224131 -1.5635881 -2.1934338 0.6985033 1.1741779 0.69432116 -0.39161715 2.4197776 -1.0377787 -0.98538077 -1.5804201 1.0514156 1.8080354 0.30407715 3.2924647 -0.87366647 -0.115575664 2.6272488 -0.31223294 -3.04364 1.5116291 -1.8046888 0.55315554 2.34705 1.8561913 1.3066604 -2.1871653 2.5439754 2.6958592 3.0559058 0.9220606 3.0284224 -0.844276 1.8024123 -2.4353313 -0.028112724 0.411294 0.3808278 1.5508399	(E)-hex-2-enyl acetate is an acetate ester resulting from the formal condensation of the hydroxy group of (E)-hex-2-en-1-ol with the carboxy group of acetic acid. It has a role as a plant metabolite and a flavouring agent. It is an acetate ester and an olefinic compound. It derives from an (E)-hex-2-en-1-ol.
25244968	1.6401641 2.8852713 1.0911119 -1.2039554 -0.8116218 -3.4144003 0.3222711 2.553113 0.17133833 1.9853513 2.512551 -1.4787862 -0.82039136 0.14550376 -1.0527092 -1.9544659 0.07590703 -0.10854005 -2.6903496 2.089928 -3.5772638 -2.9594796 -3.4706397 -1.6409855 -2.018646 1.2907298 0.3850736 1.4392397 -1.0607325 -2.1868489 -1.9801717 -1.6174997 0.9115057 1.8115656 2.2200317 1.1903768 0.76765233 2.3244083 -0.35647437 2.4053402 -2.729201 -0.14710152 -0.20194492 -0.472068 -2.45333 2.0215955 1.5236362 -0.9630118 -1.4778874 -1.0273485 3.7945735 -0.6658492 1.814178 2.0189495 2.6471045 -0.2929181 0.9789741 -1.17126 -2.2404041 -0.85501784 1.2018596 -1.0174378 0.92542213 1.5403991 -0.34770042 0.99736106 0.9094768 -0.12960848 1.549358 -0.646068 1.2494793 1.6424499 -3.4459455 -0.23771954 -1.0663326 -0.5493562 -2.0613215 -0.2101022 -0.019880332 0.585369 -0.64591056 -3.0315323 -1.26521 -0.7095026 -0.25364116 -0.5944218 1.2947118 2.6692147 0.5156005 0.43455833 -1.0445482 0.5636851 0.08611107 0.26522768 -2.1493163 1.0651176 2.762527 -0.99683297 0.8553202 -0.21464872 2.363487 0.7760027 -2.2287498 -1.3858306 -2.389476 -1.2198541 -0.20635869 -0.8497611 1.5089658 2.2724679 -2.2381363 -1.116159 -1.0264844 0.43797788 2.3323085 0.38749856 0.61751163 -1.6383886 1.193599 0.69299126 3.102037 -0.9304251 -4.257052 -0.41050756 -0.11631453 -1.9173836 2.7069268 2.7897317 0.27578095 1.4335657 1.7778174 0.24561036 -2.329357 1.331639 2.7191508 0.65354776 2.7460434 -0.4894719 4.358557 0.54513216 0.42212754 -0.055710487 -0.21739 2.37295 3.4028282 -3.0757122 0.063761026 3.4759865 -0.9637925 0.9361519 1.927415 0.75836533 -3.5672498 -1.6652018 0.298713 1.2905042 3.2865615 2.183304 2.1145508 -0.16004457 -2.5217211 1.4024377 -2.455172 -1.45219 0.57321787 -3.4687116 3.0433395 0.83266914 -2.831283 0.6378645 1.0591028 1.7438709 1.6076608 -0.40335914 -0.032716684 -1.1295857 3.4565969 1.9064777 1.999412 -1.3303298 0.7337609 -0.025027387 -1.8061048 0.07553081 0.8327484 -0.46138468 -0.21475972 0.31700456 0.86807364 0.5039386 2.6755114 3.705083 0.8099801 -0.37224537 -2.8310719 1.159856 1.8314828 0.4590469 -1.5434071 -1.1546235 -3.8128958 -1.2204188 2.2363014 3.3269668 0.6009647 0.5613435 0.8236345 1.1776952 2.3498974 2.9621866 -0.24980898 -0.13084844 -0.68514484 -0.11163786 0.5856955 -0.77632916 -1.7709641 -0.060967475 2.6079109 0.84030896 -1.0028926 -0.5282348 -1.5307314 2.2135024 -2.111271 -2.0687904 0.17724839 0.19784592 -1.8950635 -0.80428666 -0.46637377 1.4365491 -1.5883405 0.28208095 0.4999137 -0.36528775 2.6997976 -1.8246377 -0.35860473 0.053237066 1.8885851 -0.043889314 -1.2016022 -1.1691345 2.7900763 -1.3010166 -0.30027828 1.3458456 -0.14497092 -0.5221414 2.3675284 0.46194497 -0.117870554 0.6353399 0.1261324 0.7184208 0.9127557 -2.2551644 0.14406666 -0.5298984 1.0085636 -1.1693407 0.76719624 -0.6135751 0.8568073 0.10131523 0.4038971 -0.53126276 1.4309785 -1.3684956 -0.5157629 2.0966144 3.5005486 -0.04155843 2.457805 1.1646372 1.0688429 -2.6134756 -1.5129982 0.38069826 0.49981645 -1.7445499 -2.039936 -1.5718713 1.8675387 -1.8132044 1.0776168 -1.0250381 0.24905033 -0.5334037 3.8006814 -0.544732 1.3733678 -1.6700613 -0.172856 -1.8092334 -1.6458839 1.3784839 2.8377693 1.5514126	Hydrogen phosphonatoacetate(2-) is a monocarboxylic acid anion that is the dianion of phosphonoacetic acid arising from deprotonation of the carboxylic acid and partial depronation of the phosphate. It is a conjugate base of a phosphonoacetic acid.
189169	-1.895823 4.9463754 -3.6109972 -5.0097637 0.27109268 -9.425264 -1.0132239 3.8038876 -3.2914064 1.2330568 6.400604 -12.0302925 2.09024 3.5934558 0.86423504 -2.1412933 0.5462251 -0.5699104 -15.595332 7.89853 -6.8124747 -8.867833 -4.0572796 -8.816258 -0.49129856 4.1562915 1.2997904 5.881108 -5.597128 -7.286226 -1.4073122 -2.352253 5.3621106 8.963875 3.246151 6.3822103 -3.85339 5.0863223 3.8976598 6.9415708 -2.8947916 -0.6382048 -0.689736 -1.0118263 -7.668681 0.8842194 3.8959165 -0.94787335 -3.7386587 6.580645 6.265641 1.8407092 0.49676037 6.0154653 3.7170148 1.5073026 -0.93570316 -0.7091468 -1.1598508 -4.845683 -5.2201867 -8.460327 5.25565 9.60955 -7.425798 4.3498006 3.1305935 4.928642 -5.028435 5.888815 5.0981355 3.8794067 -5.680644 -1.4593844 -5.0851946 -1.3172916 -5.362809 3.1594677 2.8078814 8.159108 -7.027519 -3.3134763 -0.57897276 4.3538156 3.245495 -3.3216224 -1.9886959 3.5292907 6.174985 -0.75340986 -2.5723448 -0.6616769 -1.3753762 4.8114486 -0.9097799 1.789151 1.7599632 -1.9560988 -6.673728 1.2269895 4.691211 0.3735573 -6.095958 -3.4120045 0.51681876 -2.7859254 -0.8245584 1.965663 -1.4798185 0.42119426 -2.8341877 -4.5776677 -6.4105334 -0.29132155 -0.6874862 -2.9055278 3.2201304 1.8820808 5.0469217 8.542907 0.60989124 0.6632099 -8.162835 -2.5513256 4.4626617 -4.1889257 10.365106 7.4934125 -4.345633 -0.53296506 9.369427 2.7580948 -7.135101 4.9234657 10.503813 0.9919643 -3.688532 -0.28752536 12.4741335 3.4624028 -1.93661 0.30130854 1.3428419 7.8649263 13.847535 -10.458195 -5.420438 6.4256706 -7.5763307 2.530703 6.215592 -2.27584 -11.998032 2.9987953 -2.3512495 3.6111414 8.031439 5.832538 2.2683249 -5.2194653 -7.6428194 1.7237904 -2.706366 -6.291307 3.4176533 -10.031529 15.887833 6.9620023 -1.5477062 -2.5100152 -3.934554 2.341858 5.9056425 -1.8441356 -0.08419321 -1.3431009 15.748597 4.297651 -7.7829847 -6.6469216 6.8213463 -5.092924 -9.442778 -2.1766508 8.541202 4.6410403 -6.5061164 -1.2773676 4.666703 3.405962 9.246551 5.7689004 3.6289833 -7.1029496 -6.6168904 2.5381694 -0.41682094 -0.017107159 3.0111132 -6.067939 -5.4948497 -7.1246467 2.1436868 2.3199334 -0.89382046 -1.8119626 3.5778975 -2.036276 7.6600413 1.9757278 0.37865406 6.120627 0.56825966 2.0467002 5.481675 3.1614354 -7.087444 2.818213 5.545124 -1.0440569 -1.9167545 0.98651075 -5.649398 5.343001 -14.144479 0.4641149 -1.491878 -2.1382504 -4.7592764 2.1075606 3.9294693 9.944182 -4.619737 -5.055052 -0.073518634 3.4667194 2.6426725 -0.8412552 0.40083292 -2.927989 2.114052 -3.4256265 -1.0329248 -0.63063 1.2123975 -5.234657 1.8163719 -3.7519486 -4.2041802 2.881028 6.035634 5.915143 -0.6426002 2.7685676 -4.9260216 -0.13377057 8.412159 -9.456061 2.016128 -1.3057187 0.7923802 -9.027209 -3.91804 0.44189292 0.58936185 0.943867 10.153565 3.2787862 7.6077433 -0.35277393 -0.97910935 0.25116262 5.24481 11.050784 10.660072 -2.000588 1.8409594 1.6472721 -1.5465571 -5.179693 -8.849585 -5.5101223 -2.6762576 4.5177016 9.520517 -3.9713392 3.6215372 1.6507217 7.0827894 -0.4824087 12.014426 -1.820111 6.2413683 -4.4551377 -0.07914664 -7.05162 2.809766 1.751406 6.0973835 2.0269513	2,5-S,S'-dicysteinyldopa is an L-tyrosine derivative that is L-DOPA in which the hydrogens at positions 2 and 5 on the phenyl ring are replaced by cysteinyl groups. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a S-conjugate, a S-organyl-L-cysteine, a L-tyrosine derivative, a tricarboxylic acid, a triamine, an aryl sulfide and a member of catechols. It derives from a L-dopa.
53262393	-4.0043077 12.195682 7.229251 -0.3925404 1.4964619 -33.334946 3.6020246 -0.96924883 20.393305 6.867206 -1.4068623 -8.8419075 -15.719458 11.342969 8.311123 -4.3206553 8.639285 -14.0373535 -39.707596 18.54497 -9.135816 -24.738556 -18.277288 -8.545071 -15.370798 4.1913614 4.086576 9.5826435 2.810601 -9.859631 3.5287123 -2.5468645 5.5836678 14.545611 28.18355 0.16569221 -8.219082 16.48441 4.2571235 0.19272041 -18.883759 6.2541146 -3.0817797 2.315627 -5.1494956 0.66887003 -1.2780854 11.367452 -1.8431753 34.53895 11.641669 -4.8636374 16.275656 1.8403403 25.090014 0.5522089 -6.415883 15.618756 -5.8238773 -3.501787 7.2155285 -12.363974 1.5081407 8.991787 -9.857684 -0.49178588 6.779394 6.918144 -2.0580442 -13.161788 1.7238797 7.9137654 -15.568878 7.5381274 0.8656099 -10.463909 -27.064947 18.849995 -2.2986495 3.5168002 -14.327035 -12.373023 -8.626337 4.4093127 8.468044 -3.1325028 15.591578 4.5446405 12.650048 -6.0162334 -1.734495 -1.1042315 -0.4704289 5.2248387 -2.278956 -8.2384405 14.617409 5.2675858 -0.10908578 -5.9972014 15.350055 -0.91433954 -22.734646 -0.82264614 15.41286 6.9837313 -1.0752833 3.3412714 3.3818188 7.3521037 -11.8173485 10.185356 7.238991 -3.967316 24.072905 -15.814262 -7.4309206 8.17955 17.240837 13.054753 15.805407 5.0925713 -19.670732 -6.2630987 9.929689 -31.994383 25.74802 13.2120495 -20.53971 13.512579 -0.34166485 7.1604714 -19.312359 25.930523 35.460472 7.5900784 9.295331 -5.3615427 25.00402 22.256226 -13.427573 0.37917972 6.7462406 6.821058 36.642097 -11.887375 -13.33832 26.284752 -20.804386 3.9362504 15.585714 6.545525 -15.965047 6.2778325 -0.34734812 10.385313 30.056019 16.285023 32.137222 -7.3597293 -29.790224 1.9495751 -13.998016 -1.3542376 9.82953 -4.3407297 46.513496 12.207127 -16.872383 -0.0673153 13.176057 18.213676 13.768881 -4.500932 -4.9816656 1.857515 21.288918 20.135752 -4.8487477 -2.1783524 -17.784407 3.7183287 -16.586823 0.13446683 2.2608116 -6.2372413 5.944037 -14.137701 5.041511 -2.2400196 11.327496 8.802854 3.8871958 10.980238 1.3503422 12.918425 2.6721854 2.0274255 3.3866441 3.4948332 1.4293404 -2.4720874 8.9956 21.482231 8.843842 -1.9282005 -4.3158402 0.7276172 -0.7078893 13.424961 3.9183807 -3.895023 -12.995002 -6.4079704 -8.851495 13.8541155 -3.9555786 0.69124717 8.570853 -10.94972 -3.8437207 -2.2608013 -0.95349026 15.848882 -6.4041104 -16.269463 -16.109718 4.4049993 7.992793 7.0959096 0.7150831 3.9104047 4.840612 3.2625582 -4.4427257 1.9822402 18.66443 -1.0281013 -22.446346 -10.15263 -6.1265106 -3.3563945 -1.6320059 -3.2826712 14.391553 4.2262836 2.285937 -11.949668 -4.068539 -3.2942264 5.459516 5.717039 -10.738036 9.459312 11.564502 14.586372 -0.13824475 -24.518063 -11.480807 6.113354 -12.167947 -10.376425 4.536204 -1.3710661 3.2793787 -7.0912056 12.286706 8.316427 15.589455 -2.9056764 1.4303282 1.7796913 1.7566929 1.2512366 25.20166 24.307596 -2.0444207 -11.382195 12.119731 10.681221 1.6220484 -5.412113 3.229971 -0.23418336 16.32118 -14.749776 -9.708711 -7.2078485 19.894566 6.1102014 7.4465017 -9.653738 29.012644 -2.1162868 7.6077642 -23.950773 -3.7496376 -6.2785983 13.628396 6.717077	Beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc is a branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a beta-D-galactosyl group attached at the 4-position and a beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
12793	-0.09546341 5.426128 -0.2425108 -0.85650104 1.3431336 -5.29387 -1.7874395 2.7245166 -1.3908277 1.6321652 3.3623066 -2.1357977 -0.082811266 3.502763 1.6708604 -1.0598688 0.85953885 0.20779672 -5.930707 4.207935 -3.523269 -1.7163739 -2.325386 -2.3737247 -2.0324757 -0.48131543 -1.023756 2.9139924 -1.0147489 -1.9928728 -1.4148353 0.5396477 1.6212429 1.1132104 1.1385132 2.2203572 1.9542075 2.13007 -0.36153775 -0.8416773 -2.7681448 2.458736 -0.04891485 -2.3065982 -3.297117 -0.92315555 3.9240005 -1.8166469 -0.7975174 0.3254991 5.0279593 -0.22969745 1.6855814 1.1747952 0.5975282 -1.3595937 -1.4213444 -2.3062727 -4.0863433 -1.1350182 0.25168037 -0.61043656 1.3648727 3.031364 -0.24039257 2.010591 -1.6091275 -0.808101 0.31462425 1.5502142 -0.5219008 2.730902 -3.1151602 2.2334535 -0.011125584 -0.074765936 -3.0832887 3.0899334 0.8334843 2.5897431 1.5805268 -1.8770902 0.08847584 -0.79161155 -2.622845 -1.2094946 3.0738673 -1.2538788 4.1175766 -0.66489726 -0.78777957 -3.5465002 0.90672445 0.34252185 -0.108854756 0.35798946 2.0055537 -0.9321361 -1.3462698 -0.18357044 0.1759343 0.81886804 -3.1065443 -1.5640651 0.2246422 -0.11654635 0.86710435 -2.4620302 1.9802474 1.986001 -2.0350173 -3.471071 -1.8979864 -0.5975598 3.251833 -1.6799921 1.2756083 -0.071617804 0.5861665 1.5997411 1.3825517 0.15569289 -5.8037786 -0.09330632 3.7768025 -3.6534235 3.0823424 3.4005165 0.18947306 1.2363601 2.8038666 1.1160259 -3.8585618 1.9146097 4.352257 1.4916211 1.0720772 -2.7929683 1.2958684 2.4750488 -0.44356218 0.98046184 -0.43203905 2.4242647 6.816083 -3.9642625 -0.48734248 2.5045204 -3.3698745 2.116456 6.4838033 -2.2495596 -7.126948 0.37378514 -0.8694428 1.893543 3.0287323 1.4210141 2.675577 -4.0226655 -1.0836784 0.10807727 -4.1255107 -0.7831241 2.1983511 -1.9230082 6.951537 1.5425332 -2.599198 -2.040028 1.211651 0.7034674 3.8622034 -1.0275173 1.527956 -2.6052592 4.335769 -0.138623 -1.7952917 -0.007571727 2.42119 0.12187548 -3.0334578 -0.6703031 2.9025629 0.9059382 -1.9318602 0.09900206 -1.2903047 -0.84053105 3.5416234 0.39122716 0.95592076 -2.4721174 -2.839266 -0.02320923 2.604869 -0.122677736 -2.3645403 -0.64829165 -1.54905 -4.6498265 2.9683504 1.95141 1.7125794 1.0936512 -0.033995375 0.014405638 3.860594 3.5711412 -0.21851361 2.938444 -0.18958305 0.88626903 1.8682826 0.63023376 -2.3007543 2.8092086 2.356388 -1.5193138 -0.58279335 -4.315261 -2.1831095 -0.27023643 -3.009108 -1.354037 2.0119061 -0.2029635 0.009235367 -1.6892585 0.92945325 4.8187857 0.4808615 0.2175247 -2.4148023 -1.0054516 -0.49975926 -1.1361898 -0.27736333 -1.022116 -0.0012754425 -1.3029796 -0.8809705 -0.3131478 1.0156703 -1.6582606 -0.20153889 -1.2607232 -1.0246582 0.8246676 0.16467404 2.4598086 1.8816547 -0.95927995 -1.5919001 0.8047707 0.6853414 -3.749428 -0.059837975 -1.2574261 -1.5193744 -1.0362545 -2.5796068 0.8105723 -1.2399582 -1.8157218 -0.44770885 -0.313243 -0.18746845 0.849207 1.1682675 0.087601274 1.9763627 0.77476704 5.863853 -0.09733586 0.7794486 -0.6759911 0.013233393 -0.32231793 -0.82350504 -5.2464294 -4.21342 2.5919883 1.5461497 -2.4408364 3.49248 -1.3165551 1.7051606 -0.7952248 0.98718745 -0.5877215 2.779707 -1.5491803 1.1136231 -1.6060488 -0.9690698 1.3092654 1.4572117 2.756799	Phenyl phosphate is an aryl phosphate resulting from the mono-esterification of phosphoric acid with phenol. It has a role as a mouse metabolite.
135398635	-1.004591 7.355268 -0.019967448 -0.41009519 2.1948407 -11.361014 -3.6048603 4.481608 7.204657 2.620406 2.7933292 -8.917816 -3.8392296 10.439551 2.4625115 -2.0144966 2.6257522 -2.5783165 -16.847101 5.423439 -5.6533074 -6.7066665 -8.824268 -3.7401063 -5.5800905 0.17776123 -1.5640243 4.347312 1.0098472 -5.5654783 2.2057624 0.48393023 3.3634646 4.743267 10.038794 1.1615916 -0.8313889 4.7137938 2.8120055 -3.1041784 -3.5083764 0.8636269 -1.8208925 -1.4386597 -4.286027 -0.022734508 1.3694355 3.1827147 1.3809316 6.5073133 5.783284 -2.3876662 3.7850428 3.7338786 4.903621 -2.1825767 -0.867504 -1.527875 -3.6692796 -3.142889 -0.026599187 -1.9623744 2.8407507 1.7672135 -4.7841506 -0.23605224 1.0500392 4.355202 -1.1105692 -0.25549847 0.93455195 1.1421975 -6.1203256 -0.24414635 -1.6526372 -0.80227995 -6.421989 7.5414925 2.8207734 3.3015716 -2.6119142 -5.7338576 1.1085355 4.7672596 -0.13302214 0.12708192 6.1942515 2.640503 4.2045236 -5.786852 -1.8428676 -2.3242097 1.036106 -0.22308706 -1.8662632 -0.886218 2.535304 0.8546645 -1.4897356 -0.72074807 0.81957614 -0.4387078 -8.316513 0.7577856 6.276049 -0.29268566 3.6170735 1.7334292 0.70544875 4.923089 -5.0205264 -0.038279243 -0.58872104 -3.5642548 10.088106 -4.136088 0.34862214 1.5774965 8.112476 6.681372 7.333185 -0.90483254 -12.109902 -1.9794998 6.0091763 -7.1307898 12.613011 3.6017408 -3.144531 6.748426 2.5094514 1.6966821 -8.570788 7.8421316 14.857352 2.4480362 3.766973 -1.095089 9.778238 9.77037 -0.44577268 -3.1329045 4.0208235 6.0840592 11.834671 -2.07653 -4.6041374 10.691488 -9.770408 0.49036136 7.510723 1.1406395 -13.337008 0.5765003 -2.1548557 1.4440559 11.25894 5.1372933 7.6028056 -5.679916 -4.321102 -1.0251622 -9.720094 -3.5811944 3.0787978 -6.4773664 16.600029 4.643097 -2.848459 -1.6118143 1.539387 -0.54040337 7.5255303 -5.3720407 2.3074632 -1.0418115 4.9287286 1.669291 2.590973 3.01156 -2.8045843 -0.63842833 -1.2554024 -2.897461 6.2174406 -4.4847307 -0.62285954 -2.3303626 1.0964 -4.190716 9.356644 0.51539737 -0.62754387 0.20616317 -3.7332208 3.7554667 -1.4099805 -3.4265099 -0.4446824 -0.8740595 2.5622263 -4.2093124 4.0031915 6.602906 2.5835881 2.2163677 1.0764368 -5.000455 4.430417 4.012824 2.6921964 4.101587 -0.7925855 5.412875 0.8240179 6.5936737 2.2077029 4.024797 -0.5735978 -3.7054336 -0.7910228 -11.739229 -3.3354728 1.7036896 -5.2929096 -6.388628 -1.943224 -4.8268833 3.676166 -3.4807656 -1.554795 3.392313 0.37230334 0.7684201 -2.279536 0.5172907 6.631922 0.4101903 -0.8326064 -2.102512 0.66704905 -6.6338115 -4.510349 -0.570206 3.3355026 -0.034099367 2.4873905 -3.0773277 -1.0290961 -1.177091 5.281696 3.6687217 1.1868849 2.2071958 1.6047865 5.462373 -0.121469565 -10.1983385 -3.292269 -1.8076614 -3.6800244 -3.5301988 -1.8973782 3.6912742 -1.6848837 -1.493341 2.4556015 2.2586277 1.8950002 0.70907015 1.2731488 3.203495 2.017064 0.5478618 9.585792 3.168905 3.7165616 -3.0256777 0.73277074 1.0911676 0.34018433 -4.0467997 0.037619166 0.27056956 4.232523 -5.848782 -2.8584657 -3.2383342 4.242301 -1.862526 1.506293 -1.4659156 9.292427 -2.8174734 0.960312 -6.260946 -0.7771278 -0.13568965 0.053399883 1.7377667	Guanosine is a purine nucleoside in which guanine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has a role as a fundamental metabolite. It is a purines D-ribonucleoside and a member of guanosines. It derives from a guanine.
200480	0.06450324 3.2675512 -3.0770965 0.1322096 -4.068136 -6.175384 -7.294153 -2.2657194 0.39198804 4.5731635 7.6142488 -7.4542894 -1.275319 14.705493 6.235943 0.23645319 7.6523223 0.23382413 -8.309532 7.166754 -4.1981997 -3.7143505 -2.8273764 -1.9699425 -1.1552202 0.27111524 -2.3348885 10.676015 -0.26126713 -2.464341 2.1280715 -2.6831422 3.0521803 5.8016796 3.4709017 1.1338241 0.06552433 2.9272625 -0.3241824 -3.9743855 -0.61889994 3.8103771 3.278862 -7.492248 3.042531 -6.1117053 4.802682 -6.374966 1.0946745 3.7167828 5.9428954 -4.9891663 4.813792 2.8477516 -1.561329 3.973807 -3.094507 -1.171865 -5.0251746 -3.401826 2.682891 -2.0361028 -5.7074127 5.1042695 0.10070518 -4.5999002 1.2941331 2.6397948 -0.2144396 2.1656325 -1.1559563 0.74314505 -2.1558 -0.44510275 2.1110137 -3.3286126 -4.0281425 10.526305 7.1842275 7.8706303 -0.5502348 -4.4427285 -2.202574 4.4906163 3.4597385 -4.7559423 -0.7201709 -6.072275 11.606462 -4.640999 0.083974674 -2.890941 0.08142002 -1.4142085 0.9114102 6.304047 -0.8377848 0.9603169 -3.6743474 -2.1802227 -1.3054326 -8.97881 -6.536435 -1.4644582 4.698691 3.18404 0.09862788 -8.728757 -1.5147061 5.023545 -4.661286 -2.225976 -2.3238459 -0.33705908 9.230044 -2.356638 1.7721583 0.3540953 4.115132 3.3078165 2.9586902 -0.1838166 -3.0573869 1.58566 8.995377 -9.201609 7.456569 4.640799 -4.9002767 5.69912 4.421864 1.4079264 -10.222284 2.4672244 9.607789 4.307698 2.844685 1.867518 2.022518 7.0876083 -4.2747006 -1.6685424 -1.3999358 3.488345 6.0735245 -3.699872 -4.5799766 0.985283 -2.660754 1.693459 3.2765152 -3.9479864 -10.546094 1.9472039 -3.0343063 0.7882361 4.5571036 1.000032 2.2182355 -4.877213 -4.3609557 0.17978533 -5.491919 -2.0911303 4.083758 -5.581646 8.007575 5.5772195 -6.680608 -3.1834216 0.37138423 3.4945672 4.816214 -1.2395324 2.9422987 -2.7604256 0.73654145 4.264244 -4.0748987 3.0774786 3.9125273 3.1778936 -5.4945803 -4.1024537 5.5660486 -3.4458866 -7.391959 5.827162 -0.43285903 3.5655148 3.4830441 -1.203261 2.749506 -1.5165952 -2.398672 0.3463369 5.233383 -1.9900458 0.7877477 1.8537003 5.0987124 -4.9128237 2.2678454 1.3896104 2.693169 3.6957912 1.0076865 -2.371609 1.5408361 3.9358418 -2.7322412 4.847569 -0.25732398 -1.1691068 5.2619615 0.5575618 -0.40306598 2.3319483 -2.6665196 -0.56441855 6.86727 -9.943698 -3.0061789 -2.241285 -4.883193 -4.056224 4.48841 -3.3057673 1.4856309 -1.4407123 3.7840004 7.989334 3.3453732 -4.3085356 0.47666258 2.0662518 -0.9589888 0.2083902 -1.4089509 -5.2786427 -2.0360994 -5.51194 -5.376018 1.118632 -4.1433225 -2.2691917 2.9386978 1.464409 -4.298202 -2.8376153 0.9709349 4.9388404 5.58116 0.59007716 -2.1065922 1.0759192 2.7155423 -3.7702098 2.415132 -4.6546774 -4.5379896 -1.9871631 -5.872714 3.5575948 -7.6013074 -2.5960274 -2.0059135 -1.15839 1.1082629 3.9116092 2.6529372 -3.969833 -2.6404016 8.294978 9.514825 -4.9352503 2.9361658 4.32478 -0.5678802 -4.5381 -10.633791 -4.5779715 -8.402324 7.1629305 4.9212365 -4.7968063 -0.06845522 2.2021596 4.2829967 0.18443882 -0.2841716 -0.71045953 10.33026 -2.6064873 0.6800521 -5.0330467 2.4468937 -1.9869971 -0.2882399 7.302504	(+)-pronuciferine is an isoquinoline alkaloid isolated from Berberis coletioides. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a cyclic ketone and an organic heterotetracyclic compound.
118987293	2.5548902 10.848561 -0.6222019 -2.9033544 3.9679139 -12.764058 -5.4666357 9.024021 4.727312 6.732642 6.3060484 -10.063934 -2.5042205 7.921159 3.4940305 -2.92431 3.1714048 -1.0994388 -18.092825 7.319123 -8.506987 -7.6573234 -12.825206 -4.856776 -8.165096 2.1283314 -0.25249726 7.8252153 -0.35788032 -7.846399 1.929244 1.8000236 3.0390472 4.9137716 10.031904 1.0461316 1.0182751 7.6603284 2.5170631 -2.8756976 -7.103799 2.3813992 -1.7525265 -1.7132586 -8.345549 -0.36027905 3.4082549 0.67103386 -0.030658381 5.9494457 7.234237 -2.8009655 5.526078 5.9069076 6.9922385 -3.0897126 -0.43827134 -1.7849102 -6.040769 -5.8394113 2.1664662 -3.619949 4.6151986 5.2835784 -4.6913385 -0.33771056 1.6538754 2.3891451 1.7358906 1.7344192 0.0104230195 2.3591728 -9.638912 2.400197 -0.81602865 1.6791184 -8.140184 6.63103 3.2059662 4.589222 -3.0362306 -5.547955 0.19883549 5.5510235 -0.45789763 -0.50802374 7.376906 0.9787976 6.7798967 -6.2745905 -2.8130307 -2.2829309 2.317573 -0.7576437 -2.887694 -0.11341222 5.259695 -2.127101 -0.3808753 -1.4698216 2.4275641 1.3349309 -9.069762 -1.2627323 4.2935734 -2.008637 2.59661 -1.6142992 1.8026886 9.088288 -6.723906 -0.8703562 -2.3909953 -1.8896096 10.164619 -4.455249 0.83987117 2.0420659 8.6855 6.7569227 8.5932455 -1.6759325 -14.965048 0.026899599 7.686366 -8.881306 15.435132 6.6118393 -2.1102428 7.212151 4.969374 2.2434344 -10.524211 10.910287 15.128192 1.0763615 4.2444906 -2.03176 11.891847 10.179768 1.1468289 -3.0875046 2.796573 7.7845097 11.506596 -7.1853004 -5.099505 13.357817 -13.080196 1.6995697 9.422962 0.88863206 -13.349295 -0.2688945 -2.7179542 1.5210698 11.895868 9.25179 10.194305 -5.8559213 -6.8810253 -1.843988 -12.5981 -3.883521 1.8070961 -8.2217 17.40774 4.7106075 -5.4702053 -2.7452312 1.3416834 -0.608093 9.962699 -4.997319 2.3520687 -2.6736226 6.863289 2.2160196 2.1964965 1.5819205 0.11543879 -0.48223048 -1.0971813 -2.0519967 8.709515 -0.864864 -0.07595366 -3.140706 -0.25552836 -2.5762749 10.889542 1.7161844 -0.2297875 -3.265343 -4.190319 4.02604 -1.3055137 -2.687987 -0.6369879 -0.7096498 -0.55943835 -4.783218 5.5876384 7.17666 2.2755716 2.4197404 1.6699535 -3.5036433 6.044328 6.9568295 3.2640495 4.0872645 -0.63827246 5.095405 0.72091514 7.578305 0.9759045 4.139629 2.1807454 -2.2417448 -0.9206698 -11.115066 -5.1846576 2.6282954 -6.4445553 -4.956203 -1.5617266 -3.6316023 1.2727793 -3.166329 -2.287842 4.1610117 -1.8159693 -0.35007426 -1.172056 3.2182744 8.405042 -1.2483513 -0.107006 -3.5767694 1.2793394 -4.0008345 -4.611182 -0.38558885 4.738041 -1.1066142 0.99122465 -3.0688915 -0.97158724 -2.2472923 6.6662936 3.8142061 3.15028 0.05865425 -0.89003605 6.1339064 0.39957517 -12.257557 -3.4744475 -3.5273862 -3.774321 -4.453405 -1.3836303 3.8463438 0.07645638 -2.262173 1.8404689 2.0898547 1.8719212 -0.09620362 -0.2122576 4.6836514 6.0727596 -2.0061915 12.942217 1.2814207 2.3222556 -6.116433 -0.66942984 1.8248135 2.0929458 -5.5693173 -0.716554 -0.46451062 3.7488828 -8.856544 -0.72601926 -4.615964 3.2899637 -5.6308746 4.4864445 -3.1311915 7.533628 -3.5005574 0.79113865 -6.927217 -0.9082063 3.0613177 0.9239836 4.551162	N(6)-carbamoylmethyl-2'-deoxyadenosine 5'-monophosphate is a nucleoside monophosphate analogue that is dAMP in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has a role as a Mycoplasma genitalium metabolite. It is a nucleoside monophosphate analogue, a monocarboxylic acid amide, a glycine derivative and an amino acid amide. It derives from a 2'-deoxyadenosine 5'-monophosphate.
14017	0.37061235 2.8620896 -0.6472831 0.48883152 0.57310367 -2.1404555 0.9202008 1.9796194 0.33235124 1.3798172 1.2711914 -1.4536142 -0.6330358 0.86747956 -0.59587866 -0.271973 0.5561192 -0.4084612 -3.8507743 2.3863986 -1.9862816 -2.2123637 -2.976797 -0.7600686 -1.8397704 1.0430812 -0.79374975 1.1813235 -0.34601676 -1.0814168 -0.63029283 0.38508287 1.3308628 1.6758093 2.2780733 0.6614081 -0.025653362 1.4116602 0.2816985 -0.23483011 -1.5168247 0.38086927 -0.87681806 -0.77709633 -2.9224865 1.0407726 1.1770134 -0.12079583 -0.34296215 -0.16332799 1.3237374 -0.42470488 0.6684581 0.9865935 1.5305098 -0.38189328 0.46461356 -0.74632114 -1.6311888 -1.9963232 -0.1531183 -0.6968032 2.6773477 2.6033387 -0.9281582 1.0042287 0.09004851 0.5000169 0.5149061 0.62071955 0.43857533 1.8228099 -3.2608619 0.8219251 0.28819698 0.13231106 -1.427587 1.5112903 0.43729648 1.0283978 -0.61151826 -1.0309253 -0.57758814 0.5685065 -0.46456057 -0.58215874 1.9437548 0.7666851 2.1863523 -0.5102536 -0.98776555 -0.4869601 0.28641757 -0.10596711 -1.2370663 0.11578567 2.2078962 -1.1571867 1.5192204 0.45342892 2.1884048 1.5665936 -1.6244522 -0.5120212 -0.5087987 -1.0151696 0.75217515 0.54128605 1.3870972 1.9436693 -2.0443225 -0.7046435 -0.56254625 0.18720113 1.5880326 -0.5892424 -0.18945718 -0.6408527 0.85716116 1.0520236 1.1829181 0.6380409 -4.4175057 0.41036835 -0.2300066 -1.2803886 2.2332227 2.0317018 -0.3307843 1.7042161 1.7542162 0.40502015 -1.6854537 1.6616484 3.0355384 -0.24770108 1.9671412 0.024025634 3.226648 1.1204923 0.35255235 0.42329246 -0.014376093 1.4958912 2.9142404 -2.5522032 -1.607105 4.0773478 -2.6636643 1.2329496 2.7945542 0.51498 -2.6673632 -0.003932245 -1.1922201 1.9923962 3.5106347 2.343992 1.7674787 -1.0841366 -0.95805043 0.14100125 -3.1859148 -0.101186186 0.688125 -2.013612 3.9059825 0.85101855 -1.3269327 -0.2705043 0.9037653 1.5472684 1.993844 -0.74516755 0.031092085 -0.90225714 3.50193 0.9358398 0.22589937 -0.2990213 -0.6130147 -0.6881029 -1.2882497 -0.8296308 1.9389337 0.9001338 1.117777 -0.67908996 0.60389686 -0.60616577 2.1243892 2.5765364 1.1722281 -1.1335924 -0.88831747 1.9167829 1.1819575 0.18594559 -1.0889319 -0.67362726 -1.9295261 -1.7256116 2.5517025 1.4529418 1.400845 0.6415308 -0.46130633 0.58203554 1.1931844 2.234187 0.40928036 1.0199047 -0.09634031 -0.1652373 0.4369984 0.41907102 -0.928439 1.5339022 2.239811 0.30943817 -1.1298553 -1.2314996 -0.21271765 1.6986632 -1.8707359 -1.7730843 -1.2687914 -0.3079121 -0.8147699 -0.43175644 0.13004652 1.6423573 -1.1657627 1.0933871 -0.9190162 0.14615265 1.6523948 -0.5610351 -0.4020235 -0.38639826 0.27700767 -0.043195993 -0.4859811 0.29828614 1.6038136 -0.97593844 -0.6574862 -0.44984812 0.3432135 -0.32595655 1.152528 0.084162794 0.3538636 1.046765 0.56733835 0.671032 -0.103051305 -2.9069521 -0.1688225 0.35027155 -0.2574333 -0.56920475 -0.27443257 -0.14092366 1.7309934 -0.99875474 2.0088224 -0.8355411 0.8389441 -0.6395813 -0.82197344 1.8696423 1.4638354 -2.2041657 2.2024384 1.3542045 -0.39538467 -2.3712575 -0.13409835 0.24848813 1.0349289 -2.2546515 -1.4614239 -0.5977516 1.417298 -2.3359601 0.7977433 -0.031189844 0.23017222 -0.42974126 1.0934199 -2.1193774 0.9057248 -0.9861764 0.42654476 -1.3780823 -0.8054121 1.288955 1.0461684 1.3040571	(aminomethyl)phosphonic acid is a member of the class of phosphonic acids that is phosphonic acid substituted by an aminomethyl group. It is a metabolite of the herbicide glyphosate. It is a one-carbon compound and a member of phosphonic acids. It derives from a phosphonic acid. It is a conjugate acid of an (aminomethyl)phosphonate(1-).
121596242	11.436476 24.817225 2.1380842 -8.611091 1.8555634 -30.401482 -10.177871 14.811244 7.3813806 22.046234 21.194012 -19.881012 -3.1397936 19.220291 9.704252 -10.148134 13.157429 -3.5748138 -38.739586 16.803873 -27.84625 -27.136408 -25.934698 -14.811351 -23.139187 10.0025425 4.3762994 29.208569 -7.658974 -21.387619 -1.6540035 -1.1550776 1.1116765 20.894674 26.697708 8.415491 2.7170115 21.160427 -4.936773 5.0724688 -17.763378 1.3286968 6.6815925 -11.291341 -18.095465 -2.686242 11.180433 -2.845782 -5.883754 11.997844 27.599833 -5.40595 19.25945 8.429983 21.367533 0.20013517 3.0317433 1.3726635 -11.156831 -11.932798 12.420342 -17.418756 5.247353 18.595741 -6.406562 -2.155505 10.816235 8.053067 5.8289437 -2.4095383 -3.0189862 11.357526 -25.910639 6.2886524 1.9692657 -3.1056883 -20.633493 14.021567 9.649998 10.579065 -9.426008 -12.643664 -2.1858437 13.489561 4.196911 -9.387798 18.08739 5.037525 26.085398 -12.400974 -0.6119521 -2.8114865 3.969619 3.5146992 -10.967167 6.656359 14.098231 0.24738146 -0.10949876 -0.16166916 8.653757 -0.27668378 -18.995264 -1.7288227 4.1705866 -0.75090915 -4.8839903 -9.920463 2.2717137 27.646694 -26.904915 -4.314557 -7.659907 -2.452654 21.94536 -3.772891 -2.7296786 -1.6042697 18.761904 18.094837 22.375624 -1.8841076 -28.910734 -2.582267 18.485893 -32.3758 37.21019 19.858618 -6.685207 27.49353 17.484152 3.5011816 -24.481491 18.226374 31.51964 5.1776614 12.535538 3.0908642 31.171825 21.63097 -5.5515656 -5.8293886 4.43975 20.259611 27.131966 -24.366383 -9.447367 27.41042 -25.42932 1.9924976 12.951647 -3.3332028 -30.10245 2.858354 -2.298568 1.3889118 23.109478 22.604294 25.116251 -12.865385 -16.755394 4.9358706 -26.034088 -14.694153 0.4102568 -14.466662 33.368275 12.188454 -24.856253 -4.705251 5.7391853 15.428656 12.326539 -4.9930515 0.64471215 -11.659379 22.104282 16.817337 -0.90731245 -3.0923352 0.96597767 5.8251686 -13.7247 -4.997278 15.132892 0.14854573 -7.617622 -0.6293841 5.9152293 3.2170603 20.988241 17.111094 6.3642683 -8.301436 -6.4386125 5.007662 9.683654 -2.7055042 -1.7132584 1.2613976 -6.2429633 -13.058111 15.56336 23.405252 6.8245583 9.585792 6.9055557 -4.986931 16.22856 18.298561 2.2159972 3.894781 -4.631873 -1.2750628 0.44185838 12.415481 -4.1954007 5.5652876 11.739258 -1.3691732 1.81029 -16.888838 -12.136662 7.153967 -15.929539 -18.09836 -5.5326486 0.21957545 1.7860851 1.1275109 0.53918093 14.891766 -1.098701 -9.450547 3.9412484 4.680871 22.367973 -5.3963475 -1.8289746 -13.062027 1.2655935 -0.8798279 -6.8383417 -4.2020736 6.8202143 -3.6931524 2.5191193 -2.419229 -6.3745546 -7.500657 16.720987 9.634793 2.8113227 2.8670335 -2.3449416 14.725193 9.895191 -20.164375 -3.3143444 -1.3675683 -6.823899 -6.2803035 -6.812916 -0.60293114 1.6416209 -7.428278 6.81395 1.4383234 12.3223 -6.759643 -0.6768518 5.3178906 10.196087 4.9524665 30.44005 2.2370183 0.051105738 -12.577847 -0.7363766 -2.4151983 -5.0522842 -10.487572 -7.5630383 3.3193069 15.304479 -15.047606 -10.513033 -8.284692 14.58235 -2.0428183 16.338497 0.20225966 25.761677 -6.0507283 -0.027395017 -25.92854 0.23570101 6.788749 6.1501374 11.831744	12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA(4-) is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA.
441135	-3.4644387 4.3074055 -6.2015667 -1.3635399 1.18179 -9.668177 -7.1377525 2.5353913 -5.3797 5.5426097 6.0534515 -9.415008 0.48828405 5.7062426 5.5280113 -1.2688985 2.0297952 -0.61513317 -11.525964 5.263441 -6.4762197 -1.8987552 1.1193057 -6.6939683 1.6109987 -2.632451 -1.243866 5.8302865 -5.662075 -6.4874306 -3.601733 0.3758982 2.2119064 4.907555 -2.5180728 6.1287103 0.5880977 2.9189243 0.7151577 1.2468975 -3.2484093 3.906487 0.94255 -0.44066674 -3.2994263 -2.422049 8.912034 -5.022082 -5.0686674 5.285626 6.319897 3.0009463 3.654308 3.7432754 0.44209045 0.10337147 -7.780549 -2.9751427 -4.097515 -0.30284256 3.4779708 -1.6738392 -0.5067391 -0.42763662 -4.591685 3.5706923 1.0178379 1.6800237 -1.4977123 3.334596 3.3391192 -0.6653464 -2.159172 1.8576849 -2.86776 -4.105871 -6.4418917 4.2072086 9.264587 9.201758 3.2550073 -7.0743213 -0.8580562 2.5831473 -2.6960847 -2.1991587 -0.80049086 0.96959656 6.342353 -1.0582978 0.13638659 -5.806335 -3.635311 2.6666327 2.0076873 1.3078821 5.1552835 -5.0442433 -6.730294 1.2422762 -6.0019836 -1.1379254 -7.6384325 -1.3047621 6.3101625 -0.5365837 -0.8447331 -4.423821 1.8662236 2.7014515 -8.151828 -0.63870317 -3.802687 -4.059447 5.748125 -2.5658536 6.0149145 2.5594454 -1.38931 7.60978 1.7389584 -2.6165054 -5.004189 -5.8827515 8.550859 -1.6024686 4.7260904 6.1829443 1.017006 3.5817173 4.6336355 1.0207437 -5.5068054 3.2154505 2.2344997 -0.08457966 -1.5788677 -8.381366 2.1529002 4.3792496 -4.253223 -1.1602978 0.67923045 0.8589576 12.671692 -4.5869794 -4.6148458 3.5476537 -6.3595157 0.6450751 9.942656 -8.102255 -5.6995187 -0.6822819 -0.5392378 -0.09955485 4.4346404 -0.16269036 1.6165615 -3.9443448 -0.7223478 -1.7435625 -5.050762 0.83402383 6.78188 -3.2748458 10.458003 2.6758087 -5.274491 -5.3953533 2.984634 -0.74366224 7.1701937 -0.24458687 2.65296 -0.3726851 8.634327 1.9077156 -6.438959 -0.9878759 6.7185907 1.8420032 -5.4791555 -1.8077857 3.221206 3.4525201 -6.5811324 2.1524472 -0.3168489 -0.92563814 9.732489 -0.80401 2.517308 -0.27851132 -6.850095 -2.5612843 5.149836 0.9798237 -0.7322817 -3.6142733 -2.7469518 -13.710881 2.308461 4.5601377 3.0472538 3.2562802 2.0510697 -2.0879192 9.188518 5.0638804 -4.634204 9.197824 2.446784 2.5665636 5.783699 2.7418332 -2.3006437 2.455967 -0.6281356 -5.3226795 -0.85731775 -9.034842 -7.6016064 -1.4846013 -6.2186465 0.58161795 7.0937295 -0.5475942 3.104879 -2.192513 2.4535654 11.098447 0.3561002 -1.1513687 -3.3118238 1.9015222 -2.8574233 0.27954435 -1.0705369 -1.936653 1.1957206 -6.2922034 -2.4674485 2.0559676 -3.35683 -4.06914 7.447311 -2.012166 -3.5723 3.6308148 0.98058826 6.827612 4.2493973 -0.2651248 -6.90156 0.92332745 3.044018 -4.1416235 1.0522152 -5.133595 0.41229734 -4.2459598 -3.5347116 3.1593688 -7.55039 -2.562849 -1.6864161 3.2885387 -0.50382555 4.8859367 0.5550397 -1.5655181 0.27804068 11.082512 10.321133 -5.578152 2.8480852 5.166911 3.1549537 0.21694264 -8.428985 -8.666962 -2.441698 7.0857496 7.1200323 -5.81924 7.693098 -1.2750776 4.7886662 0.64707917 3.2361069 -1.9258201 7.8489294 -2.7110116 1.3371028 -3.4365983 1.9900855 2.0476522 4.887042 4.7339826	4-carboxy-4'-sulfoazobenzene is a member of the class of azobenzenes that is azobenzene in which the para position of one of the phenyl groups is substituted by a carboxy group, whilst that of the other phenyl group is substituted by a sulfo group. It is a sulfobenzoic acid, a monocarboxylic acid and a member of azobenzenes. It is a conjugate acid of a 4-carboxylato-4'-sulfonatoazobenzene.
510	1.9369705 8.50113 -4.1278243 3.139317 0.10786539 -5.8840337 -5.736019 0.51519907 3.4045246 2.1353598 6.058405 -3.5970328 -3.0695028 9.683885 2.4151232 -5.4396176 0.5138124 1.3455563 -8.325372 3.6973498 -1.8737397 -3.920411 -12.391236 -0.0012452342 -4.2228565 3.783303 -1.5205638 0.45397338 3.6193717 -2.8234007 3.2628527 -4.1059074 2.8571296 7.0281773 9.363906 -1.5896459 1.5200334 2.5536532 0.324127 -6.968807 -4.8211327 -1.1295102 2.3864346 2.4238586 -5.6075244 0.8645939 3.971045 -1.0807283 -5.2899027 0.36639488 8.311863 -3.76732 5.475509 5.805522 3.9424572 0.30141503 -3.9214754 2.1397989 -5.1966743 0.12986256 4.5549984 -4.8062687 0.28696975 8.131593 -3.1066802 -2.170436 3.8845408 3.82778 -1.0093954 -4.2395473 3.5709934 -2.6509938 -0.6459018 -1.0485678 0.91073817 2.6053565 -3.340718 0.0010841116 2.545219 -0.9482108 -2.1952639 -5.424353 2.3563826 3.800541 -5.3609567 -2.351743 4.8721333 -0.9913465 0.90759706 -0.73774064 1.7644212 -1.3506923 2.4205832 -3.651696 -6.962022 -2.0124002 5.0901637 -3.866762 0.5805559 -1.2530484 6.247594 2.8567467 -9.056178 -1.3649023 6.291361 3.453394 3.4101503 5.7588396 1.6284373 -0.8878255 -2.7569637 1.2394553 3.1372404 -2.0102408 8.32108 -2.6206105 -3.780408 -1.8442136 8.648999 5.8094363 4.023244 1.3476075 -6.540758 -0.52825737 3.1907325 -5.610195 5.286459 2.376768 -2.966756 3.0331373 -4.537571 4.351953 -3.8611627 1.2716984 10.684943 -0.3630743 8.926686 0.52683467 6.3241053 5.561531 7.440676 -3.0605593 7.7927704 4.829212 2.823317 5.0416307 -0.7640578 8.205235 -7.3544436 -5.4791646 1.6797296 2.323413 -3.6607862 -1.1859711 3.6829724 -0.63363284 4.2352147 2.1096287 0.5765763 -1.1912577 -3.6401577 0.0325488 -3.2388625 2.6335623 5.950298 -3.501728 7.969043 1.5811876 -6.2637362 -2.359031 1.1788532 1.3576792 2.6480625 -4.5104527 -1.6425364 0.68116564 4.983867 0.14541396 2.450808 4.398242 -6.2167706 0.5195538 -3.1270995 0.13608202 -0.9641356 0.60089725 2.4266376 -4.5816073 6.400341 -3.0521667 2.9408655 -1.7109699 -4.0432835 3.2582765 -2.597384 3.2210388 1.2520709 -2.0148165 3.2802129 0.34939522 0.8752749 1.7779268 -0.42606843 6.5132256 4.8951936 -1.7215759 3.28718 -1.9727974 2.877732 0.6636767 2.1631312 -0.40193388 -0.57602495 -3.075889 -0.70763993 1.7646216 0.42523798 3.6815715 1.1745915 -2.9645123 -0.26700607 -7.5371885 -1.2493294 2.1094205 2.2112505 -3.920751 -3.904454 -4.9967113 -0.84376895 0.9171468 -1.3113195 -1.370225 1.6204596 8.050285 1.7248937 -2.3140361 0.3365356 2.1637383 -4.854815 -1.6393961 2.9158156 -7.3473797 -8.161944 -0.31644425 1.2208469 -2.3730412 4.497817 -1.784677 -4.78771 -3.599844 8.300446 -0.07255851 3.1983323 9.447542 4.6745152 3.1900942 2.9241507 -5.9620137 -5.700564 -2.478419 -1.2706121 -1.4992731 -1.5227032 0.11958404 -0.99911934 -3.8500633 1.6929737 1.5365849 5.9957356 -0.21116883 1.1518484 0.04085626 2.236819 0.8855804 6.8294873 3.525996 4.6591816 3.2330015 -2.156367 4.0323834 1.260013 -3.0374475 -1.0620536 1.9638665 4.172556 -3.9996715 -8.423058 -4.282163 2.3031313 1.8811979 2.381633 -3.1156437 6.7402153 -2.556087 3.0098538 -4.5357347 -0.48971403 -4.006093 5.7161193 -1.1710492	Cyclotriphosphoric acid is the cyclic anhydride of triphosphoric acid. It is a phosphorus oxoacid, an inorganic heterocyclic compound and a cyclic phosphorus acid anhydride. It is a conjugate acid of a cyclotriphosphate(3-).
54710088	3.68195 5.546369 -1.8418711 -2.2589045 -5.786888 -7.0755496 -4.486068 0.7597658 -1.5340428 7.0643244 7.0793643 -6.5142426 1.8013289 5.1344395 0.4832941 -3.6490588 8.086942 0.09829693 -8.676188 4.26057 -3.8519697 -8.216519 -5.517893 -5.300249 -5.953874 2.4710143 3.316224 13.793927 -2.2367961 -7.6777687 -3.053813 -1.7582936 0.55836624 6.118999 8.75885 3.3641157 -0.3268533 4.205087 -0.939848 5.3901753 -3.1120136 1.0389798 6.751867 -2.4939816 -4.070214 0.4173793 1.0553652 -1.3988266 -3.114439 1.6071723 7.405658 -0.84842134 3.5613046 3.5234947 2.7053862 4.8291874 -0.64215183 0.84500045 -0.50145555 -1.1797862 4.530091 -4.2876625 -2.7359526 6.3385935 -3.960149 1.2028629 3.8244722 4.420467 4.0024123 -3.4440203 2.5387173 4.055873 -7.855126 -2.6986382 0.7798173 -5.565142 -5.6395273 6.2895346 4.0204735 5.037752 -3.9672256 -5.555145 -1.1542847 6.8335505 2.9109125 -4.2763686 -1.0702878 -0.8788517 7.6171827 -4.673956 1.7949415 1.3865231 0.016707733 3.6191528 -3.792415 3.2427776 0.68770415 -1.4245421 -4.703248 -2.1929402 2.4836783 -7.5114093 -7.367406 -2.742141 1.3282236 1.8607763 -5.15407 -5.0067673 -1.5918212 7.6085243 -4.176554 1.1332226 -3.4483175 -2.4732711 3.9548504 -2.8799179 0.92993134 1.5571103 4.3080525 7.7488484 4.231724 0.098056614 -1.1643765 -3.376188 5.096875 -9.252688 9.682015 5.9522653 -2.1218638 7.41695 4.8266387 0.2950519 -9.688776 3.217457 8.815623 2.5729327 3.3093696 2.6005452 11.944839 7.5299997 -3.3852773 -0.6079243 -0.91530377 7.8793783 4.7446404 -9.628074 -5.604732 5.147706 -2.059352 -0.3228373 -2.7973182 -1.4329703 -8.713082 0.6860677 2.8862526 -1.7178895 6.5788703 3.8096323 7.8207664 -4.380661 -9.301095 4.4917126 -4.2590203 -5.302649 -3.1540437 -4.467816 7.906966 5.2675138 -6.558312 -0.646878 -0.94127953 5.4088187 1.8515996 2.3159142 -2.4634311 -2.1743376 3.6893814 7.697796 -1.082478 -0.90010846 2.226844 1.0764505 -9.141392 -0.048797324 3.5802655 -0.5227548 -6.6538835 2.8326774 1.5879073 2.0383546 6.839216 7.701402 6.3071465 -3.2954068 -0.65300226 3.6952658 8.730202 -0.020136043 2.0663085 1.2755957 -1.817634 -1.3669682 3.3868415 7.204051 0.5657977 0.99734294 5.0358467 -1.6292982 3.668566 3.3181298 0.5040982 1.5109278 1.2226474 -4.654839 6.752986 -1.0406466 -1.9836339 -6.026375 1.6674333 1.7813612 3.3195632 0.75579304 -6.6818476 3.164893 -6.245721 -1.8291984 -1.2686906 2.1928892 -1.9377084 2.4521906 0.7585907 1.9012473 0.018430512 -3.8085883 0.9009989 1.2304978 4.1681914 -3.2401438 -3.586133 -7.080271 -2.29075 -1.2353138 -5.015611 -0.20217666 -2.4211843 -2.7448363 0.45078522 4.2544103 -3.1412847 -1.044556 6.199293 2.9204733 -3.257693 2.3884728 -1.4754417 2.4145324 7.3922224 -3.3691158 0.5906371 -2.5497363 -2.8072395 -5.266294 -4.164417 -0.44653612 -5.44471 -0.73447096 3.0616035 -0.6513421 5.1297936 -3.188219 -2.8317013 0.31805313 1.8420652 8.439878 3.1574745 0.9545417 -1.2535793 -0.51217055 -3.0199008 -5.0924907 -10.016026 1.4910542 -0.43504676 -1.2055523 1.7363796 -4.182107 -4.5545263 0.38379908 7.0313416 3.8588502 6.026963 -0.80786747 7.425483 0.67606753 -1.8479751 -7.5177536 2.842138 -1.0553038 4.7330627 5.5486975	3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid.
455961	2.7273312 9.029322 -6.967228 -5.500187 -8.438237 -2.6269011 -6.1290417 2.8389635 3.1464975 2.6334507 10.008486 -12.619612 2.323932 29.002943 7.543467 -3.7158608 17.348469 -0.6471209 -20.887575 5.8729095 -3.3504937 -15.311859 -2.0566392 -6.69081 -3.8359551 0.98839855 -0.46313375 17.21014 -4.8818574 -8.756008 0.5352639 -1.8989229 3.6286175 12.8130865 8.922115 10.8666525 -1.6033527 9.308557 -2.9451656 -3.8615108 -0.4529851 0.6913847 4.716323 -18.720894 1.0631926 -1.3000685 8.538394 -5.3811812 5.8505435 9.011954 8.669719 -8.541622 8.16297 9.791215 0.5013247 6.132824 -5.2313967 -5.0106554 -6.82911 -0.93963426 1.9144874 -4.780668 -5.6556664 14.135314 -3.6193085 -4.4792094 1.5096215 13.81347 -4.6363983 0.7556763 1.4516011 -2.9134398 -11.548063 -6.4069905 1.5188836 -5.360297 -5.6602836 17.199759 17.839388 15.725034 0.5400925 -5.2430935 4.215468 9.887583 0.6586555 -3.6777909 3.2925494 -7.789845 14.744239 -9.952078 -5.163515 0.24773866 1.0449305 -3.9664686 -1.7341733 13.349607 2.3715825 7.461011 -4.5281405 -0.032299656 2.3005955 -21.698479 -14.628186 -1.1970614 7.9004483 3.9093146 1.9937397 -6.9283214 -1.854987 2.3634186 -7.9985137 1.7253739 -5.5436816 -9.4932165 10.962686 -7.7038965 4.2574315 -2.557053 5.117574 13.629906 7.782048 2.6049309 -8.907038 -3.4061031 13.53301 -16.500359 15.098191 0.35650238 -4.723516 10.440519 9.487104 -0.4094516 -19.73344 0.8077687 22.211246 7.301325 2.4209495 2.1296334 14.978314 20.545149 -9.121035 -4.4877973 -11.090081 5.4954987 8.238233 -10.636777 -8.588115 5.7314534 -11.176013 1.8256226 4.2170835 -2.6421409 -31.53684 4.292005 -3.438876 -4.7687454 11.687909 6.5615206 2.0083077 -15.247147 -5.417408 5.5471816 -7.218768 -5.6729045 5.717361 -4.0894876 13.96216 11.896931 -7.5640736 -4.863385 -1.6891539 6.0434737 8.2234955 -2.0970764 -2.1498823 -4.5034313 5.1887865 7.4065814 -0.095592946 6.6829424 2.554793 -0.8222197 -11.694978 -6.5274353 4.911103 -9.150936 -16.444479 12.398295 3.6924613 2.1388931 10.206902 7.8686337 -1.3616014 -3.2108474 -1.0503907 -3.5285275 3.945517 -9.142888 1.0174818 0.34007576 4.4345045 -8.214393 3.314612 6.8711524 -3.718173 5.708621 2.338211 -6.1309443 10.755021 5.6585097 0.12726426 15.072829 4.4765673 -1.8570485 8.461223 -0.99854076 4.237004 6.3984604 -1.4392008 -0.43346387 1.4379247 -14.578995 -7.7182493 1.0809903 -13.445409 -7.271605 10.804629 -9.761191 6.4486256 -9.434976 6.0736175 12.413009 6.8842835 -10.97011 1.5243143 0.57127863 1.0209684 -2.0448432 2.798683 -7.3951974 0.39098167 -6.081717 -8.885503 1.1133505 -3.870431 -5.5656095 7.205343 4.953377 -3.037984 -4.0619636 5.6133456 4.8863764 3.0502374 2.2083986 -2.3768404 -1.0301589 9.518882 -5.237058 3.5277941 -10.964277 -2.9213083 -6.9197645 -13.249839 5.740579 -12.946016 5.1657696 4.007633 -1.7285128 2.944505 4.9531484 5.690854 -3.346718 2.1056466 14.893936 9.086441 -8.943584 4.5701327 12.184181 2.7148843 -8.055881 -19.343117 -8.856254 -7.9809046 11.30016 6.3665147 -8.587891 -2.178142 3.2000875 13.340285 -0.4038507 1.5945756 -0.18578368 17.064154 -3.892613 -1.8437109 -12.400948 6.570561 0.8712974 -0.52494144 7.988957	Trikendiol is a gamma-lactam that is an unusual red pigment isolated from the marine sponge Trikentrion laeve. It has been shown to exhibit anti-HIV1 activity. It has a role as a marine metabolite, an animal metabolite and an anti-HIV-1 agent. It is a pyrroline, a gamma-lactam, a tertiary alcohol and a diol.
11480010	-11.025283 8.882551 -13.332519 2.0070565 -5.67642 -12.795172 -10.284467 2.6843534 -6.0925694 6.6694517 3.3526196 -22.276886 -1.9946407 18.032509 -2.375329 -3.874794 7.4943604 5.9327226 -20.224741 5.414669 -14.184967 -4.8346 -9.328709 -13.273067 -4.9455614 0.72378683 -1.5167911 21.892227 -10.121907 -14.350469 -2.2792716 -10.609836 3.3124504 9.973756 8.794005 6.3276777 0.49603653 -5.135299 -11.207743 2.362456 -0.52578956 4.5819097 3.2504973 -8.3888855 -17.648722 -12.073208 12.28109 3.9417605 5.960041 7.4288816 12.297648 -4.524085 5.9332094 8.359757 -10.429323 -3.696051 -1.8430122 -7.186078 -10.263087 -2.9711404 -1.439133 0.16462623 -0.9079175 14.933665 -5.0293508 -0.48198175 8.169366 11.703508 0.6234903 2.3331409 -6.892753 9.988485 -12.061904 -6.0847707 4.161486 -9.493189 -9.799054 21.683435 13.789314 19.807987 5.868646 -9.181456 3.6987026 15.723626 -3.6489363 -2.9621997 13.026004 -7.60041 24.924187 -14.668052 -2.3481789 -11.695945 1.41627 1.9731619 -7.694645 16.145994 -2.4744613 5.697375 -12.309199 -1.302211 -9.527767 -9.914112 -17.87147 -1.2676107 18.229532 3.8170197 4.92061 -11.733586 -4.8333044 19.611628 -7.0738177 -15.592921 -19.825642 -9.253486 19.747452 -8.230336 11.043558 3.1562934 9.559334 17.009363 -0.3144811 -1.3986369 -18.810163 -1.5771698 21.836004 -22.919714 24.237581 13.530856 5.832005 13.224941 21.202852 -9.873906 -20.03672 11.274481 21.278482 4.762378 5.371822 -1.2467296 8.492499 16.20801 -6.7334313 -4.753998 -1.427689 14.495898 26.077341 -7.443534 -7.1167703 11.962054 -14.2905035 -2.0989475 13.31915 -11.699882 -40.02153 4.026767 -1.2890348 -8.895423 15.6663685 3.9138641 10.823664 -19.400482 -7.938457 4.868479 -27.94152 -8.3719225 4.1825 -10.759927 29.997347 14.223909 -11.215686 -16.930178 -4.9706964 9.7394495 18.326765 -4.5421844 0.6254082 -17.890768 8.162458 17.510363 -19.327082 1.4950067 10.973585 0.67205185 -10.989839 -9.092886 16.232227 -9.513991 -8.905552 18.445536 3.8861656 2.6090338 19.636198 3.632205 4.553824 -9.687512 -7.8221054 3.6610591 6.3055305 4.9130416 0.70069367 4.4282646 2.377625 -21.624681 6.986465 13.314622 3.7737324 7.6707683 9.336288 -13.951437 5.089991 5.023298 8.898227 7.8164787 6.4966073 2.1538835 12.547617 6.23256 -1.0618783 2.0898557 -9.205321 -4.0992 13.242632 -30.5383 -13.2092705 -7.5449724 -25.669823 -6.4328494 8.954733 -9.583817 -7.559334 -4.3880644 2.431411 14.353248 5.505719 -1.7143929 -0.5894151 -3.6782305 4.0674267 -0.45831114 3.6001034 -4.8561635 -2.046315 -13.565132 -9.508243 2.6958396 -2.2061174 -10.098194 5.3802648 0.98273635 -9.933837 2.262628 20.286304 16.422129 -0.24404418 -0.31885168 -14.583692 8.251837 12.746023 -14.629586 -0.41709033 -10.120935 -6.2308183 -9.553383 -24.338419 2.7153254 -17.296831 -1.6021576 -2.4540112 3.8621123 8.673022 11.356956 6.9573507 -16.745327 -6.2094455 21.865118 22.63528 -12.880879 7.205932 11.97678 -8.930358 -15.464208 -31.451832 -13.159918 -19.230286 15.35742 16.311792 -9.669753 -1.7894602 3.2032897 21.486622 2.1147425 3.405531 -4.8975034 28.121695 -7.8114996 -0.027936801 -15.981135 7.410819 -1.8489426 -3.3943045 12.216957	Scytalidamide A is a homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
16211258	1.3344223 1.8088062 -0.12743706 0.7460816 -2.8265848 -1.0628743 0.8729814 -0.014357686 0.122078925 2.2377818 4.0518413 -2.1635597 -0.22486909 0.6172489 -0.085555166 -3.0715723 -0.76508224 -0.4870581 -2.3733344 1.0274342 -2.9521716 -0.09164941 -2.1461847 1.8383741 -1.8092939 0.38868296 -1.1239346 -1.0650511 -0.48547137 -1.4389743 -1.6649202 -1.755737 0.84584206 1.5427096 1.6629856 0.54061496 -0.1627996 0.25968468 0.7489465 4.0775 -1.7278997 -2.655332 -1.8881276 0.19169804 0.69369054 2.7222416 2.6806102 -2.6962318 -4.413451 -2.9346876 4.2989388 -0.2775843 2.272792 2.9015632 2.7290416 2.494656 -0.15101543 0.5388522 -2.4512496 0.081288934 4.4461875 -0.9148736 -0.35563177 -1.4092785 -0.69815624 1.0878688 1.7702328 2.9566882 -1.5112337 -0.3079769 1.5818397 -1.7048649 -3.7648683 -1.4184291 0.010082126 -2.042885 0.32730198 -1.6474416 3.393663 1.2381264 -0.29529586 -3.353257 -2.9774551 1.4424264 -1.3925946 -2.5166914 0.4384058 3.6728504 0.76098686 2.2665493 -0.07359825 -0.9476312 -2.151524 0.048491746 -3.1719823 2.8429105 4.2478204 -0.86776227 0.2375133 0.059057534 2.706782 -1.3785875 -2.9275346 0.45090044 -0.9644951 -1.9166176 0.14502183 1.964105 1.7478696 0.5739206 -2.9347663 1.4566613 2.7887344 0.10096282 1.7878877 2.492907 -1.250983 -4.6473913 0.19205022 -0.31255174 3.154033 -2.6305926 -2.8980753 -1.2357726 -0.99874353 0.25351006 1.7460542 0.37608662 0.16968413 1.0311716 -0.79292804 0.4876166 -0.5498546 -1.3134899 1.1061383 -0.69066644 4.866341 -0.6271589 1.7118814 -0.5913463 -0.19159573 -0.69220996 0.79057956 0.87782025 2.2852905 0.7352509 -1.5224793 2.6649783 2.1877136 -1.6028749 0.21216613 -0.8708321 -3.1583362 -1.5206344 0.67559195 0.766132 2.8898153 -0.56042016 -1.3079789 2.6012444 0.788942 0.6397197 -2.9918828 1.2150087 1.8315074 -2.983838 2.8777375 1.0287216 -2.14131 -0.26091698 1.4455118 -0.40721196 0.45524624 -0.6230549 1.4287893 0.0844274 2.7050042 2.2063575 2.303143 -0.5106649 -0.7551824 0.9088222 -0.71335244 -1.9549665 -1.6312251 -0.35608825 -2.3358507 1.7244866 4.156114 -0.67940724 1.95895 3.567227 0.873994 1.3546768 -3.067661 1.5954576 3.2313972 -1.2566692 0.25508624 0.031501293 -2.0404382 -1.9218507 2.3865292 4.548973 -0.6122745 -0.12423755 1.6607822 0.48791116 2.8690853 3.04353 -1.9949071 2.4860294 0.2903003 1.3414308 2.1380498 -1.6115204 -1.2357433 0.70124876 0.8820544 1.1237557 0.807902 -4.651209 -0.14039925 2.7156837 -1.2784462 -3.713713 1.3751614 -2.4530272 1.6375228 -0.89387786 1.1888554 2.7681434 0.841936 3.036517 1.6769164 -0.18773514 -0.09549647 -0.38895127 1.0648879 -0.32631236 2.2838366 -2.8901694 -3.5399175 0.7590417 0.40343142 -1.140619 2.1355417 1.5232244 -2.2379575 -0.1003868 0.89301014 1.706749 1.5357878 3.585513 -0.271856 0.40713984 -0.30244857 -1.6466382 2.578385 0.8025453 1.9210742 0.37152064 1.3774577 0.8840288 0.042782485 -1.4844007 0.46530265 1.0994226 2.9100537 0.91410416 2.703609 1.8209763 2.7189455 3.2639775 2.6444974 -0.56414974 4.2083683 0.7317611 -1.3732216 0.15284802 0.3504876 -2.8747604 -4.2181034 0.22546455 4.9708934 -2.9492786 -1.6168447 0.1796973 -0.42361057 1.4745588 5.7267876 -2.6159332 3.187713 -3.2810497 -0.3784875 -2.344926 -2.8074224 2.2023263 5.1734977 -2.440288	Sodium molybdate dihydrate is a hydrate that is the dihydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).
86289832	0.048635755 3.077183 -0.41162196 -4.400638 -0.25462592 -4.686512 -0.6290837 3.163691 -2.7769368 1.5210191 1.6212368 -6.8942785 -0.9169315 -0.7945937 -1.015665 -1.7113214 -1.1585733 0.75127375 -6.5863366 1.6233248 -4.605024 -4.3928175 -0.5291729 -7.492605 -2.164568 2.9318702 1.3632233 5.278111 -3.2229714 -3.8850126 0.5747686 -2.8819656 -1.4260744 4.5945854 4.1742377 4.675447 -2.7611845 6.9379344 -2.4297695 4.645227 -2.364173 -2.9670796 -0.9472985 -1.1246021 -6.403003 0.032109216 -1.0710315 2.1557584 -0.19850937 5.552982 3.7996945 2.4987383 2.7849486 2.9050903 2.623821 -2.6032994 2.4014997 0.63589334 0.6300602 -2.8565526 -0.5109304 -7.5647883 3.3379886 7.2977767 1.4491738 0.42064112 1.9612086 -0.3242821 0.78775615 -0.36988243 0.8812897 1.6988193 -3.7129214 3.165089 -2.2160873 -0.12786043 -1.3945475 3.4513645 1.4262936 2.575428 -4.986212 -1.5286763 0.2399233 3.8342698 2.2381098 -3.3790066 2.2583714 2.4420881 7.544032 -2.0058813 -0.19163623 1.8510363 1.7920406 -0.0022344887 0.55555975 1.4122628 -0.56305784 -0.4338547 0.5989485 2.9071872 3.3495884 1.5290098 -3.8910506 -2.9678135 -2.8661163 1.6283138 -2.4133687 2.8197942 0.2920719 4.444282 -3.3446872 0.338065 -5.2212954 -0.7239928 0.7071377 -1.6166061 -0.78227425 3.5749984 2.6068783 5.230408 4.492345 2.8607976 -4.5974784 -0.3354921 0.46305332 -5.7068596 4.757386 7.114946 -2.4796438 1.5198718 6.8331914 -2.3055427 -3.6442034 1.9439588 3.8902903 -2.6511202 0.3357182 1.8520555 9.595632 -1.255265 -4.524755 -0.23581101 -0.7794055 4.033039 6.58997 -9.06646 -2.2675014 4.6392336 -3.8327346 1.3750114 1.2764695 -1.3616954 -6.029126 2.8691118 -1.4408431 1.5538915 4.7540507 6.044141 7.110005 -0.5170936 -5.6997046 1.3363613 -1.9972743 -4.7833457 2.8371866 -0.6635832 5.7434425 3.6330059 -2.1355634 3.1855907 0.74271095 5.7255745 0.55342805 0.23563254 -1.9632579 -0.5511483 8.0991125 4.5492153 -6.754288 -8.450512 1.2952974 -0.6993982 -4.4525704 1.3280853 4.484318 3.008343 -2.59573 1.1579725 4.0252047 5.713742 3.0901554 7.559556 -1.4393681 -1.0896955 -0.270063 1.2063298 2.0159936 3.5004926 2.5160012 0.020337977 -3.5980449 0.22117218 1.9861641 3.0075736 1.2656134 -4.0340314 0.92795044 -0.3152433 1.8476589 1.3683234 0.44498962 -0.049254805 1.2295835 -3.7985487 0.13630098 -0.4461529 -4.3388114 -0.8951752 4.924603 -2.6011167 -1.9644524 3.3390105 -1.8826698 3.677997 -10.382915 0.626377 -3.0910487 2.7901707 -4.018758 4.6157455 0.8029397 2.0203862 -3.1436696 -2.9953635 2.332195 -0.9683764 5.611549 0.30332804 -3.1951075 -0.9582119 -0.9028683 -0.4232127 1.6637621 -1.382743 4.443974 0.8223888 -0.8179512 -1.5752296 -3.4690506 2.1168323 4.8348413 0.6886079 -1.1676245 2.8707964 -0.68564796 -1.8837116 4.818527 -3.4645245 -2.6238525 -0.29293227 1.1770281 -3.9694839 0.0834977 -1.7176503 2.3852825 1.7139838 2.2228198 -3.2934976 4.361637 -2.6902664 -1.4248673 -1.9159211 -0.28249383 1.5811267 3.679025 5.10625 -2.0320096 -2.465859 1.9934349 -2.6665435 -4.38573 0.32056817 0.09377636 -0.11832814 5.393464 0.7069448 -0.4551837 0.429582 3.9491272 1.4703012 4.8521395 0.5553378 4.751302 -3.1430895 -0.4451596 -7.39034 1.5606759 -0.053914838 3.1877449 3.5951712	(3R,11R)-3,11-dihydroxylauric acid is an (omega-1)-hydroxy fatty acid that is (11R)-11-hydroxylauric acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It derives from an (11R)-11-hydroxylauric acid.
178795	-2.985413 7.2006717 -2.114068 -5.178445 2.5399399 -8.201125 -8.571978 2.7995918 -2.831814 -0.0009936765 8.010855 -8.347522 1.8885132 8.639444 3.31733 -1.0510284 -0.70532787 0.2806083 -13.325961 6.2607417 -7.8204246 -2.1721568 0.007926809 -8.900948 -3.1515465 -0.98150206 -1.5260246 8.690763 -2.6858368 -4.27206 0.54471654 -0.85544044 4.5166516 5.9668865 0.43108454 5.421502 2.8661191 2.8604496 1.5953887 -0.89215225 -3.180371 3.940546 -0.96418303 -5.624601 -2.8805337 -5.6146693 8.759289 -4.8444395 -0.20929387 4.6715665 8.034717 1.458431 4.0517793 3.5845613 0.94922936 -0.5128096 -3.4342241 -3.4609535 -6.1593857 -1.0927033 -3.0416925 -0.88563216 -0.37028384 4.1724486 -2.1152177 1.3840616 0.90534544 -0.12051888 0.20841824 3.7542555 0.49340096 4.1941915 -2.5853703 0.7733716 -4.834724 0.77685356 -6.5228157 6.852475 6.671308 8.143295 2.4768348 -3.8639157 1.5953425 -0.799154 -2.4551477 -1.556661 -0.4637938 0.96606934 9.906667 -2.2403216 -4.5641456 -9.376056 -0.14365736 2.6317182 2.1424353 2.0726962 1.3057183 -0.10550417 -6.5358 1.3423705 -1.0732582 -3.2659497 -5.909622 -2.774105 2.3039634 0.78668046 -0.043595165 -4.426374 -0.29533347 4.3642426 -2.8825083 -6.700587 -5.7675467 -3.1273458 5.781204 -3.7677863 4.2938876 3.9216979 1.955974 4.8783426 3.494611 -3.465254 -7.738884 -3.1260092 9.110366 -6.390417 10.071471 6.80246 -0.5788929 0.09251639 5.4351926 0.2384447 -9.935999 3.886034 8.4626045 5.2434096 -2.746274 -4.8515954 4.6944947 4.742093 -2.369593 -0.80219275 -0.71908975 4.1551094 11.071447 -9.881626 -2.561516 3.0606153 -7.6969004 1.5689986 8.624139 -3.365274 -12.265583 1.7379439 0.36047867 0.0026858598 5.1507874 1.2933658 2.002384 -7.844019 -0.758364 -1.3059473 -5.8147216 -3.2530906 5.009289 -6.163631 12.959133 5.1096473 -3.5909786 -2.7487383 -0.2638554 -2.1249242 8.338385 -2.3836825 3.9726405 -5.6957326 5.66771 -1.9127283 -5.3566804 -0.22004718 6.3616185 -0.2688889 -4.7338324 -1.7716091 7.01453 0.7000568 -7.9368477 3.8285115 -1.9835608 -0.12509933 11.796372 -1.8126756 -0.6032871 -4.0389924 -4.487382 -4.0286193 1.5328745 -1.8719853 -0.7691846 -2.872345 1.9834096 -7.813639 2.6147456 3.4025128 0.17807184 2.592651 -1.0794219 -1.2221155 8.3425865 3.7793038 -3.2236016 6.736647 3.1393683 5.6358128 6.10018 4.9403687 -3.864284 5.3178315 0.21776365 -2.4633195 3.9105685 -12.980737 -9.771308 -2.8181756 -8.869042 0.72590315 7.284095 -4.7239733 1.9136006 -2.6209722 1.7519829 11.946317 1.1941098 -5.0396953 -2.249629 1.2532973 -0.1773358 1.3704525 0.40712792 1.6528285 0.9612528 -5.1226892 -1.391758 0.20002747 -0.33207107 -2.3429835 4.609477 0.04623446 -5.1991634 1.6226743 1.081788 5.429356 6.336852 -1.7368025 -7.3790245 0.33246863 2.9885445 -4.9488554 1.5639536 -5.0091662 -2.2758994 -1.7586123 -5.7112136 4.733045 -6.71459 -0.438736 -3.2629921 1.2443428 0.58055294 3.3854933 3.527971 -3.0596209 1.5561825 8.495448 14.776382 -5.6223516 4.6952767 4.1465087 0.2529367 -0.50423527 -7.055965 -9.027052 -5.092869 8.333613 4.061718 -1.4741344 4.4855795 -3.236578 3.2743416 -3.0742009 2.8379626 2.127657 7.048149 -6.1051354 2.0158172 -4.15923 -0.6949373 2.502445 0.12261027 3.629298	2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid is a monocarboxylic acid that is 2-phenoxypropanoic acid in which the phenyl group is substituted at the para position by a (6-chloroquinoxalin-2-yl)oxy group. It is a quinoxaline derivative, an aromatic ether, a monocarboxylic acid and an organochlorine compound.
54675868	2.8433459 2.9217076 1.4948517 -3.0915165 -3.3227577 -5.868953 -1.8521589 1.7836568 -2.9521117 3.405972 5.3875203 -2.3260489 2.6281414 -0.9123484 0.55786383 -3.1602361 1.7601905 0.34657347 -4.1668825 2.540848 -2.2906377 -4.158337 -1.4745835 -5.0261784 -3.1363306 0.9809221 3.79702 5.5665445 -2.3908226 -4.3058968 -3.2172675 -2.0969598 0.1701302 2.358967 4.484414 2.919875 1.0519174 1.5927761 1.5226749 4.8982415 -1.2947958 -0.09367503 0.8483093 -0.20802182 -1.2973975 2.8764625 -0.019057801 -0.88019866 -2.360719 -1.5862218 4.638675 1.0323638 0.84383434 2.9397452 1.6059933 0.577808 -0.62014633 0.39918962 0.26739454 -0.9354866 2.16639 -0.8083707 -0.92877644 1.4874957 -1.7868531 1.9972246 2.234301 0.89587253 2.892996 -3.151267 4.559442 1.9218025 -5.055605 -1.9940596 -3.2870388 -2.0308206 -4.73675 0.98797846 0.99699515 2.382201 -2.1550515 -3.1010895 -1.19736 2.3496017 1.1647346 -1.5212269 -4.3922286 1.3933697 0.395813 0.6831388 0.36293393 0.6909089 1.1205685 2.3377128 -1.8533065 0.703004 0.8228351 -2.1554658 -3.1326602 -0.1362319 2.7792733 -2.1073728 -2.4676175 -2.2531362 -1.8714447 0.38920245 -1.7795646 -1.0332499 1.1375638 1.6843443 -0.12251216 -0.23057961 -3.7382467 -2.1197581 1.7175882 -0.5878927 -0.6378019 2.3684828 2.089841 3.1103148 3.956748 -2.8458092 1.8217043 -1.3054816 1.365488 -3.5719433 3.6171627 3.7779317 -1.2675923 1.1760173 1.1661655 -1.1047794 -4.3545914 1.9567854 2.8464854 0.73245096 0.33886275 -1.7575871 6.357528 1.7557075 0.7193771 0.16559549 0.15683688 2.9445512 4.2733507 -6.833316 -1.8806236 2.7891114 0.65760744 -0.41693863 -1.342583 -0.30052823 -2.7021344 -0.2842961 2.6645632 -0.3538296 1.6681068 1.7460326 3.6145442 -0.7006377 -5.0671077 2.7534447 1.1561792 -2.046382 1.4777336 -3.2559607 3.4445388 4.1555634 -2.5379488 0.5971676 -0.39513287 3.5719242 0.47823155 1.6038878 -0.430596 0.34437355 3.8209543 2.490809 0.76750946 -2.0230575 3.49385 -1.6034855 -4.6363044 -0.39295194 0.22155157 -0.44858545 -4.6395497 0.78069586 -0.06964001 0.9455643 4.0358644 4.2229156 2.2975693 -0.40092576 -1.0756719 2.7595282 4.9100976 -0.69184476 1.5322152 -0.3394568 -2.0232954 0.5211537 0.67034143 2.7473018 -1.3735483 -1.6970272 3.1623912 -1.6131263 3.1810622 0.28879246 -0.6485509 1.4499328 1.6893023 -1.0598464 4.5958643 -1.9990426 -1.6761768 -3.6729841 2.4414542 0.86944246 0.8397071 3.2826545 -4.1222672 2.1939101 -4.0912056 1.4237046 -0.85267085 1.5468965 -0.7004697 1.2600965 0.5851189 2.806383 -1.0408641 -1.0683166 0.6616845 -2.0521603 1.046007 -2.9141004 -2.701038 -2.337016 0.70472705 -0.3328059 -1.856127 -1.4143082 0.9178362 -0.21964629 -0.9040626 1.8105265 -1.9574769 0.89395475 3.3195822 1.8865213 -1.0262972 1.1354232 -0.7105109 -0.8984182 3.490968 -1.2454103 -0.06025981 -2.6132348 1.2630693 -3.5148873 -0.75665146 -1.7911637 -1.8758124 1.9965832 3.3950596 0.600528 2.258432 -2.0031128 -1.5295599 0.83038265 3.6035726 4.154054 -0.27938855 1.7651972 0.82103115 0.64465976 -1.6704758 -0.61923033 -3.5841572 3.3429136 -0.9174562 -1.3300949 0.53106713 0.35534996 0.82978487 -0.2872678 0.9357772 1.8121389 5.340753 0.2319802 0.59700465 -0.9167837 -0.74907005 -1.6098037 -0.8731018 1.0093062 4.6860523 1.7104335	(2E,4Z)-2-hydroxymuconate(2-) is a dicarboxylic acid dianion comprising cis,cis-muconate substituted at C-2 by a hydroxy group. It is a conjugate base of a (2E,4Z)-2-hydroxymuconic acid.
22848362	-4.012115 6.86697 -2.2827597 -2.93979 2.6907854 -6.8145065 -9.569111 0.40199566 -2.8803723 0.79822373 8.463986 -6.320424 -0.37765497 9.400938 0.61862415 1.5318629 3.0309505 -2.5522027 -13.949793 7.4864655 -11.686294 -1.5159789 2.2407212 -8.462874 -4.870347 -1.179272 -0.16103046 8.202747 -0.0025714897 -2.659757 -1.3962678 0.8595777 5.678139 7.3757496 -1.0784142 5.1362753 7.488971 2.4733324 -0.704636 -0.8486947 -5.116493 1.4760635 -1.4217552 -6.052713 -5.0415087 -6.2060833 8.184681 -5.4166756 0.95471984 2.8723485 7.5106006 4.4984612 5.971833 1.0077437 0.7042722 2.3531747 -1.5189592 -4.7097836 -6.144809 -3.1207864 0.13261022 -0.36862123 0.8648459 3.2879298 -1.1392591 2.4595082 3.349994 0.10506819 2.5672307 3.6689377 -1.4192573 6.52898 -1.7009976 1.285162 -5.5456524 -1.4313183 -3.9849768 5.649902 8.955484 4.73761 5.5138464 -2.9757514 0.21737833 -1.3105502 1.1212602 -4.200261 0.5916749 1.5322214 11.693888 -0.06475592 -7.02294 -11.396312 1.4264812 2.4709578 1.2069008 2.5215685 3.7895927 0.14261305 -6.2320833 2.817102 2.5070717 -2.031613 -2.7112966 -2.6609652 -0.7053304 3.2428317 -0.32855707 -0.3234996 0.31522498 4.881464 -4.389422 -5.820473 -3.3526978 -3.3738189 0.9434525 -4.249627 -0.8380557 3.5726976 0.94031036 3.0621927 5.0670695 -5.496477 -7.921064 -3.4986079 5.1759653 -7.022382 10.612086 7.8513083 -0.27036807 2.1785774 5.7218504 -2.5393414 -11.498048 6.563207 8.227697 6.6226597 -2.2657282 -5.588594 4.027043 3.2150037 -1.8808672 1.7111254 2.2066073 6.260469 11.917881 -14.037711 -3.7441392 4.9563603 -7.800181 2.7198753 6.005807 -6.3338532 -8.97173 4.474523 -0.2996728 -0.98671 6.470862 3.3997645 1.6271404 -5.9595423 0.12521653 -1.0007464 -4.777465 -2.4014359 0.6202782 -5.620445 14.004522 2.914062 -4.4449635 -4.037946 -1.8781533 -0.6340868 10.187912 -2.1582344 6.704248 -8.3088455 8.057282 -1.316799 -5.518869 0.6756269 8.406666 1.138053 -4.235973 -2.8288345 8.912138 1.1620126 -8.961227 3.4057128 1.1443033 1.8545803 13.367901 1.029167 0.68804485 -6.973013 -2.9980998 -3.9516933 2.41672 -2.3627589 -2.5177581 1.0192167 2.3116834 -4.6013737 3.074189 3.045595 -0.8476868 3.163565 -3.4857116 -2.3735118 7.2756925 3.714304 -4.0984454 5.680044 1.9055396 5.5353374 7.1343327 4.8657336 -5.1500263 5.855673 -2.905465 -1.8097465 5.539968 -10.891306 -9.651051 -4.808236 -7.6410146 -1.2485404 4.906055 -2.3408628 2.7894368 -1.8046609 4.0516768 14.8211565 1.810639 -4.0321636 -1.469823 2.7132072 -1.3827078 3.1854227 0.21396646 1.3319436 0.3828175 -2.689158 -0.7684975 4.2718472 0.32958412 -1.4204936 6.0535684 1.6608317 -7.6148806 0.64372855 1.275202 8.412753 8.585728 -1.9451607 -10.259026 0.6070124 3.2267902 -6.9252505 2.2251816 -3.2684665 -2.7657886 0.4150364 -3.991764 2.5413105 -6.5581512 -2.955503 -0.6966214 0.60199636 1.2375733 2.352306 4.8653693 -3.5280542 3.5214984 7.653786 17.193512 -5.9441586 3.1025963 3.3380141 -0.8600855 -1.4681401 -10.307588 -6.203735 -8.984346 7.674009 5.479431 -1.4702635 1.3186672 -6.2079306 2.0249863 -0.07030804 5.5391774 3.7107837 7.916847 -6.4742584 3.4665418 -6.7382574 -0.97790796 6.5602713 1.6729053 4.2963786	(S)-haloxyfop is a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has S configuration. It is the least-active enantiomer of the (racemic) herbicide haloxyfop. It is a conjugate acid of a (S)-haloxyfop(1-). It is an enantiomer of a haloxyfop-P.
91854022	-2.9532304 12.824915 7.7056723 -0.07781434 1.3148804 -32.956497 3.1977713 -1.0378187 20.395615 6.408075 -2.0606475 -9.226907 -16.608387 13.703594 8.677608 -4.612107 8.789903 -13.16673 -39.85211 18.600468 -8.945193 -22.583792 -17.574253 -7.9368277 -15.516135 4.284551 2.85746 9.212513 2.8561316 -8.101251 3.4381232 -2.0514936 5.281658 13.901289 28.704374 -1.3350059 -8.477732 15.830916 3.4060657 -0.5003523 -19.464546 4.7942386 -3.7026494 2.2609413 -4.292441 1.2680078 -1.6367114 11.618867 -1.5263754 33.876316 10.633703 -4.9089117 15.782377 0.8107625 23.59048 0.85475564 -6.9118633 14.731759 -6.2765727 -3.3095827 6.0612283 -12.41346 0.37545726 8.990693 -8.6274 -1.7989402 5.47012 7.4103274 -2.7255683 -13.478139 1.0775297 7.813518 -12.9081955 7.7482343 1.4945023 -10.764748 -25.415741 19.279572 -2.715137 3.057198 -11.848807 -11.496435 -7.91599 3.734743 7.619785 -1.853514 15.786264 4.4218307 11.525041 -6.1528225 -0.72699094 -1.8719753 -1.2946856 2.9150052 -1.3364338 -9.361724 13.024199 6.1188827 0.049436927 -5.7578216 14.7083025 -0.8598901 -22.019598 -0.26446074 15.926315 7.7937512 0.096215844 4.610311 3.3390965 5.423632 -10.873136 10.86432 9.082272 -4.570555 23.841167 -15.662414 -7.99163 7.004739 17.035807 12.874714 16.178806 5.3934555 -20.285938 -5.7260513 8.693701 -31.388212 23.912643 12.150273 -20.479836 12.092566 -0.96882856 5.7257137 -17.210848 24.46628 34.978848 8.226694 9.964873 -5.4195943 22.412794 21.522411 -14.606801 0.8826363 7.7521596 5.8849473 35.686398 -9.6905 -13.555618 24.937141 -20.499651 4.6024237 16.171011 6.652621 -15.024206 5.1233716 -0.99641466 11.102664 29.755754 15.903542 30.62675 -6.7613645 -27.957138 2.224455 -12.817649 -0.6791207 9.373082 -3.7660222 46.522453 10.704344 -15.379514 -0.62459695 12.469878 17.683905 13.0342245 -5.2583923 -5.117986 2.616562 18.700722 18.06456 -3.9357371 -1.2459054 -18.406136 3.9581413 -15.898883 -0.5392798 1.7786124 -6.9686713 7.305754 -14.57289 5.144625 -2.51695 10.00444 8.729272 2.957933 11.7399645 0.8580708 13.237677 2.241787 1.5262411 2.8872228 3.4446876 3.3055415 -1.4865925 9.11492 20.938549 9.643395 -1.6904616 -5.5586653 0.9636496 -0.4935621 13.98779 3.7842927 -3.450526 -13.688565 -6.7454586 -9.260906 12.679596 -2.9914997 1.334461 8.055071 -11.876142 -4.5766854 -4.3010306 0.7961537 15.649621 -5.801344 -17.049204 -15.667813 3.5241406 9.086023 6.0385585 1.3646519 4.1056604 6.094037 4.3634315 -4.9989223 1.218376 19.175863 -0.95399696 -21.941769 -9.612536 -7.0578084 -4.1375575 -1.8006889 -2.140705 14.375237 4.960297 1.883884 -11.522267 -3.614834 -3.3691826 5.003096 5.1831913 -11.665531 8.9950285 12.766244 14.307691 -0.7316272 -24.485895 -11.813804 6.5848784 -13.009221 -10.223435 5.255312 -0.6763713 3.1598206 -7.409336 12.271294 7.381471 14.716239 -2.0117643 1.7520552 1.833351 0.45834014 0.53565496 25.48026 24.43729 -1.2333455 -11.379482 11.2668 9.939504 2.8483264 -6.2735653 2.2248704 -0.68142337 16.214691 -14.380733 -10.248851 -7.757 19.86977 6.382077 5.2884593 -8.240838 28.012623 -1.4528577 7.5964446 -22.294195 -2.9308348 -6.5881705 13.141099 5.94512	Alpha-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-alpha-D-Glcp is a glucotetraose consisting of an alpha-D-glucopyranosyl group, two beta-D-glucopyranosyl groups, and a further alpha-D-glucopyranosyl group joined in sequence by three (1->3) glycosidic bonds. It is an oligosaccharide and a glucotetraose.
10182969	0.89455056 10.05058 -7.6129665 -4.6858306 -0.6514155 -7.4230556 -13.266102 5.377508 -4.686875 3.1663558 9.484265 -12.692856 0.35367656 15.030148 -0.22081761 -2.977546 7.870273 3.3242326 -10.930224 7.149419 -6.378218 2.7446697 -5.937238 -8.720684 -0.31931037 -3.3988888 -0.74467653 13.409326 -4.8622317 -5.2700768 0.95554614 -0.89091617 4.177937 7.6378846 1.8533174 3.2623544 4.7591677 0.6617771 0.8419869 -1.1412148 -5.07601 3.7332492 4.9283385 -4.787293 -4.4296484 -4.6472206 10.674163 -8.682859 -2.1713817 0.080398425 9.808661 0.76163185 1.9278243 3.4722023 -5.7920012 0.71925724 -5.4731145 -7.7043657 -8.156183 -2.33754 1.5753984 -1.1329465 -4.6079793 3.1422431 -2.2108746 3.1025136 0.21998441 3.5351462 -1.2409403 6.433905 2.1272082 0.65500516 -0.028269738 -0.69916576 -0.63188255 -3.5509202 -3.5724204 12.102279 12.63595 13.076476 -1.3621907 -9.347387 0.21265477 6.025411 0.6809556 -5.4333806 0.69288254 -1.980906 16.872824 -9.858405 -3.9259028 -8.44142 -1.8107238 1.6393105 -3.7680748 6.2430305 -2.3867884 -3.2421448 -8.083247 3.003747 -2.395851 -8.921627 -11.233515 -1.563059 6.298816 2.2253149 0.74691516 -6.7997184 -3.9224648 7.5650425 -2.3487995 -4.599819 -4.0577517 -3.3326566 13.242026 -5.3649154 3.891751 1.36672 4.895246 8.07255 -0.20531517 -3.2735765 -8.225589 -0.70946974 9.58661 -8.277365 12.582817 8.871405 2.1629603 6.665025 8.447742 1.8830171 -15.600244 6.990081 13.68296 3.7650995 1.635275 -0.2632863 3.2985725 9.591076 -0.72347 -2.553468 1.3227229 6.39203 10.42781 -4.625329 -7.3070245 10.21356 -6.493842 1.4159839 10.086376 -5.6805854 -13.185018 0.95904756 -4.3081183 -2.7829096 5.4581246 1.8266759 1.5580828 -8.581183 -3.501942 -2.5969455 -13.22017 -4.423087 4.022185 -11.91555 18.091465 6.7683387 -5.8514915 -6.249389 -3.5939047 -4.000448 12.014227 -1.9027847 3.6996639 -3.875474 0.8686713 1.333002 -6.276478 4.6048665 10.483227 -0.48001522 -6.842745 -2.4671402 6.1119676 -2.5670924 -6.44688 5.5383067 -2.9790378 1.9837607 12.848145 -3.2253563 4.2185287 -3.6341786 -9.214333 -0.40455258 3.301802 -4.0668488 0.12086119 1.3948958 5.095009 -11.976265 0.2502449 4.3903728 3.4645529 7.107812 3.8049269 -4.3012743 8.222883 6.8282022 0.41657996 6.4911747 4.2875695 6.5345855 8.533629 3.181077 -0.5476838 0.26503074 -5.0619054 -0.028696518 8.268505 -16.586565 -10.434025 -6.038258 -10.059345 -1.1668614 7.3867116 -9.2785635 -0.18504463 -4.4497204 0.68993926 8.082795 3.2673352 -2.3568146 -2.2747273 3.3558967 -1.9494789 1.4436595 3.0970125 -2.0556788 -0.9205164 -12.061466 -11.290027 1.3691623 -5.727041 -4.913888 9.049961 3.9119558 -7.1552515 1.5794203 8.4146185 9.03494 9.968765 -1.0684553 -9.191317 3.5688627 5.117868 -7.3009796 1.8422803 -10.859144 -3.2921414 -3.2334802 -9.129885 6.0443425 -11.213094 -3.137618 -4.8744683 2.1822093 3.342742 7.7413764 3.8911602 -3.3346815 1.0420736 12.462524 14.961383 -8.809021 1.7760898 2.9175847 -6.205479 -4.097479 -14.403615 -10.600071 -9.759996 7.924844 4.2475853 -6.1894917 2.690156 -2.8683755 4.7185254 -1.3967901 1.851609 -0.6508602 12.174391 -5.478572 3.4499943 -9.007021 3.23983 1.3633085 -0.9780059 8.242968	Apixaban is a pyrazolopyridine that is 7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide substituted at position 1 by a 4-methoxyphenyl group and at position 6 by a 4-(2-oxopiperidin-1-yl)phenyl group. It is used for the prevention and treatment of thromboembolic diseases. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a pyrazolopyridine, a member of piperidones, a lactam and an aromatic ether.
15983957	4.308847 5.6865907 1.5881435 -1.8874421 0.089008 -4.5396914 0.48945498 5.068717 1.6264982 4.291595 4.5898542 -1.9263518 -1.0958021 2.0953047 0.26564902 -3.7866714 1.2859619 -0.12478687 -4.518285 2.0529861 -5.581892 -5.3274755 -6.037563 -2.7307286 -5.7486362 1.0337669 0.095222846 4.968976 -2.7446742 -2.558282 -2.1770837 -1.1609169 -0.40146706 2.1999228 5.4265385 1.7334476 1.0525136 4.9006042 -1.7644135 0.33774155 -3.0187373 0.41873515 -0.14370865 -3.3165884 -3.740012 1.7229007 2.7855296 -1.4313638 -1.6631502 -1.4790924 7.8540077 -2.76444 4.3795953 2.4524055 5.6561413 -2.0696194 -0.58235806 -1.4544134 -3.8584366 -2.6096566 2.3481371 -2.875453 1.2875992 4.208731 1.359076 2.0000057 2.0751932 -1.9347901 4.2733526 -0.74659973 1.3705171 3.6601167 -6.027544 1.2058187 -0.66194683 -0.063933566 -6.755888 1.3768659 1.1850436 0.15949702 -2.2571778 -3.3901343 -1.5223368 -1.388965 -0.55054176 -0.50339884 4.9127607 2.8344448 4.7864475 -0.038115546 -1.4357994 2.0310862 1.9881761 -0.22126439 -4.3665724 0.8405963 6.560166 -2.101634 3.7410703 0.68150854 5.3206906 2.416667 -3.5577397 -1.7748619 -4.690483 -1.3063514 -0.5532102 -2.741486 4.049622 5.686003 -5.0185513 -1.8934575 -2.8376927 1.5445385 4.306769 1.7302753 -0.7403921 -3.0065691 3.3778818 2.047777 5.860762 -0.052069917 -7.3994503 0.8162619 1.5566734 -6.8003507 5.9908156 4.995485 0.7466908 4.7041435 3.1041539 -0.2700798 -5.473761 3.5587454 5.1377263 0.7102119 5.256637 0.7465269 7.827193 2.2565844 -0.6427157 -0.61750764 -2.0094583 4.2945695 5.7738943 -7.414945 1.4576961 7.299247 -5.064501 1.7686716 2.0352936 2.2501218 -6.7492995 -1.4138997 1.777474 1.7633393 3.667864 7.293742 5.2623 -1.2341391 -3.374148 2.9434195 -4.7794876 -3.236146 1.5547619 -3.378883 3.3390522 2.1019642 -6.5915027 1.3772993 3.6546097 5.497063 1.574952 -1.7370533 -2.0237298 -3.195246 7.746912 3.5406754 4.406341 -2.4692285 -0.6954253 1.6917034 -2.488638 -1.874742 1.1526643 -0.2788624 -0.8406353 -0.16509017 1.7121536 0.69079316 2.0981956 7.2395453 1.402023 -0.3359581 -3.729405 -0.48880595 3.3657544 -0.3014126 -2.795517 0.3991903 -6.540749 -2.5559955 4.307803 5.637674 1.5466529 0.9355792 -0.049200073 1.2041515 4.125469 5.0204163 -1.4122945 -1.1149744 -1.6898291 -1.6602821 -1.9891477 -0.39784595 -0.32793897 1.0545893 7.0311556 1.6455027 -2.227238 1.0435963 -2.5468404 2.4880652 -4.3767204 -2.62235 -0.8073861 0.4188379 -1.8613089 0.34114113 -1.2161366 3.3263319 -0.28108516 -2.3998013 1.3108783 -0.6351402 4.900392 -3.4322202 -0.9383494 -1.8716323 2.9365163 1.3759332 1.2835889 -4.508668 4.2063994 -0.14009309 -0.4562267 0.6974802 1.5308796 0.13779388 1.4022062 0.56680036 1.706486 -0.17974332 0.9040796 1.6687254 0.69701695 -4.4044456 -0.68440956 -0.7941778 0.9179656 -1.1659999 0.71667534 -3.212086 3.1300504 -0.7116093 -0.56695426 -0.4152035 1.4472601 -2.6903195 -2.1910212 2.6050856 4.986506 -2.7773716 4.4098225 2.4559119 0.33011544 -5.590999 0.55910337 1.4809854 1.2136137 -2.8081172 -5.2871075 -1.437353 2.469081 -3.7658014 0.60199875 -3.105543 1.1846623 -0.09816987 4.663803 1.467734 1.9284639 -1.699015 1.7740186 -2.7300255 -2.869038 3.3029509 2.3535497 3.9760509	Isopentenyl diphosphate(3-) is an organophosphate oxoanion that is the trianion of isopentenyl diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has a role as an epitope, a phosphoantigen, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an isopentenyl diphosphate.
2797	-1.0042583 1.5999794 -1.2297565 -1.3683282 -1.2619526 -3.7637022 -3.1976132 1.4052258 -1.6939602 1.306809 3.301039 -2.2031176 1.4140444 3.03691 1.0637808 -0.3139818 4.1307707 0.13093615 -7.3950877 2.6170273 -3.6178396 -2.1920152 1.5728054 -5.753511 -1.6531264 -1.7781472 0.10667573 5.9545364 -2.462837 -2.4460971 -1.1051167 0.14728954 4.1160064 5.255012 0.015101686 4.478037 3.0430324 0.9828162 -0.03783235 1.1720493 -1.9961118 1.7139678 1.164365 -4.0710497 -1.8680788 -2.160851 5.4676237 -3.528432 -1.1925113 2.088736 4.3013577 1.2594515 3.66183 1.5397635 1.1853226 3.6499445 -2.0506945 -2.4348483 -2.550105 -0.9268279 1.3249248 -1.2745539 0.62057525 3.1990495 -1.1292245 0.7264499 1.7073944 0.48517853 0.13374686 2.6835575 0.7656295 3.6903257 -2.1515403 2.0075538 -1.0377243 -0.6604653 -2.7763274 2.0307388 4.4837704 3.2901385 0.93279785 -1.6861663 0.52899486 -0.07674849 -0.032635495 -2.1559887 0.26882863 1.3015878 4.9882827 -0.40600055 -1.394207 -4.7899566 1.2993296 3.262056 0.7701322 1.9365376 0.99641645 0.8377952 -2.984892 1.1126322 0.5767101 -0.8233873 -2.022295 -1.4521655 0.70685834 0.8453564 -2.2735257 -0.44330907 1.4735811 3.8744652 -2.0464475 -4.1948247 -3.9902513 -3.3512073 0.6544829 -1.1971977 2.0095348 1.618619 -0.40104294 2.1455278 -0.18765734 -2.2543626 -1.3762059 -2.1003642 1.9328038 -2.989675 3.6333647 3.5071535 -0.18086816 2.9757788 2.2611113 -1.0395274 -5.294872 2.1198232 3.391388 2.5559323 -1.3682113 0.04569518 2.9417443 1.5711751 -2.5220993 -0.6994722 0.3697005 1.8309863 6.661792 -7.814047 -2.5646148 2.509374 -3.8203344 1.3058321 3.5286121 -4.2248616 -5.473254 2.3989062 0.22999835 0.9699162 2.2656178 0.6109184 1.1987103 -2.7566001 -0.5953571 -0.1805301 -3.545715 -1.5219803 0.5698384 -1.4654949 8.567683 4.82707 -3.152519 -2.4435585 1.1709849 1.2763554 3.8514056 -0.86312145 2.773315 -3.9825737 4.8012176 1.045428 -3.983191 0.68239814 4.965171 -1.1119431 -3.3679726 -0.5213233 2.4705236 0.4926338 -4.7652836 1.6841596 -1.0484225 -0.28727302 5.086038 -0.59309 1.2179048 -2.0052364 -0.5737941 0.13550097 2.0552573 -2.44969 -0.36700305 -0.52656317 -0.5496819 -4.634654 1.7333797 1.4690404 -1.1497825 0.81139684 -0.6761791 -1.222263 3.8199768 1.0820843 -0.30106235 4.092877 1.1699269 1.4874623 4.178026 2.1691682 -3.1714206 1.3980908 1.3573323 0.12507069 2.8357959 -5.190635 -4.3863297 -1.0161617 -4.7389994 -0.7627312 2.6387324 -1.0496727 1.7099069 -1.1493711 2.7177055 6.5197225 0.8677801 -1.2103341 -1.4589802 0.8997528 -0.47737816 0.44815117 -0.97320956 -0.52861756 0.73490465 -0.77984273 0.20089242 0.68873227 -1.5303426 -1.2646345 2.6686695 -0.15350302 -3.8294306 0.6341204 0.99717015 4.816498 2.9428265 -0.33560714 -4.3448825 -0.6650331 1.5884098 -1.7923578 1.0550447 -2.0309029 -1.2327429 0.30694634 -3.3488874 0.40188712 -3.5002658 -1.7428164 -0.16241801 0.7389198 0.85636955 1.4265132 1.4866643 -1.8432978 1.1015817 4.566896 6.427857 -3.9498477 -0.886868 3.6586683 -1.2665813 0.17011417 -6.222064 -3.693478 -4.4136076 3.0041006 1.0178416 -0.8876205 1.6759855 -1.6910053 3.013907 0.7095888 3.4204316 1.0271256 5.0752907 -3.292135 0.97500753 -3.2390573 0.5044411 3.788156 1.7683994 1.7079558	Clofibric acid is a monocarboxylic acid that is isobutyric acid substituted at position 2 by a p-chlorophenoxy group. It is a metabolite of the drug clofibrate. It has a role as an anticholesteremic drug, an antilipemic drug, a PPARalpha agonist, an antineoplastic agent, a marine xenobiotic metabolite and a herbicide. It is a monocarboxylic acid, an aromatic ether and a member of monochlorobenzenes. It derives from an isobutyric acid.
6395	-1.4396363 -0.41895494 -1.1394379 0.4182405 0.19729722 -2.8950572 -0.48402053 0.35273415 0.57526076 0.32393584 1.751965 -1.9035141 -1.6577461 1.3784086 1.4051036 -1.4225427 -0.18676719 -0.91737735 -3.1834707 1.7221612 -2.5044389 -0.9296439 -0.20413415 -0.523053 0.06381645 -0.87552524 -0.34828448 0.80274874 -2.1055644 -0.4694059 -0.8190036 0.039425157 -0.18963405 2.6432953 0.4373241 1.3865029 -0.90366226 1.6479542 -0.63585997 -0.9868712 -0.15556152 0.3227613 0.70408535 1.1946473 -1.7018328 0.12330396 1.8030264 -0.8923575 -0.5264531 2.5054793 0.11024536 1.0235909 1.818995 1.0074037 -0.565093 1.9263607 -1.8300977 0.7893326 -1.0592877 -1.3385983 1.1557649 -0.1786977 0.6510546 0.24292815 -2.701126 0.35080373 0.66997087 0.6896016 0.46395296 0.66322154 0.9072257 -0.7127517 -0.39130104 -0.280011 -0.90058357 -1.6953914 -1.8335687 2.0622663 2.2155018 2.7589066 0.86355567 -0.7615156 -0.90071124 1.5381706 -0.09647085 -0.7698477 -1.545095 0.9055312 1.612386 0.1209867 -0.45506206 -0.5152384 -1.7117441 0.95892155 0.14134894 0.56767696 2.5156908 -1.0449198 -0.35490304 1.1717231 -2.0482793 0.27558246 -1.9245722 1.2586089 0.4755835 0.14390036 -1.031731 -0.7617028 0.22660637 0.42469132 -3.7828002 0.31630692 0.819152 -1.1793517 0.48864785 -0.13934068 1.0462028 1.4825399 -1.0372571 3.1649413 1.3487858 0.31818426 -1.3617066 -2.146936 1.0845294 -0.13035394 2.5396507 -0.8767866 -0.2901738 1.079282 1.2046504 -0.7145313 -0.371189 1.9305272 0.64086443 -0.43723363 2.0186708 -0.9378729 0.8469974 1.2252694 -1.8322263 -0.369932 -0.16614312 -0.6388189 2.9513707 -0.062298417 -2.0200238 1.6808293 -0.31057078 -0.5365075 1.5513637 -1.7105782 1.1037883 -0.8125188 -0.17077594 0.17515945 1.0549318 -0.75522184 0.9805459 -0.08711992 -0.50346714 -0.19814967 -2.0773296 1.244653 0.43326816 -1.0598181 1.7971947 0.47615498 -1.6225382 -0.8788695 1.9186809 1.1235019 1.4556379 0.10904288 -0.4755113 0.6452273 2.1711638 2.3257546 -0.5898508 -0.7390288 -0.29137582 2.2909553 -0.7512069 0.4708279 0.70381737 1.2329726 0.10503747 0.6901651 0.8853245 0.29922593 1.802794 1.6293057 1.3949336 1.0458131 0.08208626 -1.4770724 1.594173 0.37155518 -0.5147492 -0.32419676 -0.9178549 -2.6906092 2.1436994 2.0184052 0.3257471 1.4226243 -0.24955179 0.7010162 0.8226628 2.0192232 -1.4654981 0.3381182 -0.7363548 0.6376741 1.041563 0.61101437 0.3098481 -0.27408254 -1.8998927 -0.5998415 -1.5648241 -0.5131368 -1.9046501 0.41215274 -0.16724475 -1.7787713 0.17499933 1.2511352 1.0072076 0.8069788 0.085322805 2.4988437 -0.4201458 0.8494309 -0.25205362 0.37518978 0.9963012 0.530977 -1.9406896 -0.36328337 0.08870131 -0.67807657 -0.4400586 0.27267227 -0.9536468 0.40403426 2.4607754 -0.9637228 -1.2087929 -0.784474 -0.32921687 1.157511 1.1361517 0.39080602 -1.7134222 -0.34258038 0.39833468 -1.1119012 0.41487104 -0.2726192 0.5391228 -0.7587628 0.7656392 0.857129 -0.22913878 -1.4629546 0.4667401 1.0255893 0.14404091 1.4834886 0.669741 -1.5740821 0.012805168 2.4658196 2.450284 -0.42205286 0.21425319 -0.6066914 1.399201 -1.2466698 -2.1535633 -0.82508165 -0.70451415 1.9195948 3.0222752 -2.0990872 1.7671769 -0.014896579 2.5091558 0.88729644 2.8647707 -2.015595 2.2516186 -1.2539393 -0.8376303 -1.3392082 -0.8820709 0.46918827 2.190679 0.7122448	Methanesulfonic acid is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is methyl. It has a role as an Escherichia coli metabolite. It is an alkanesulfonic acid and a one-carbon compound. It is a conjugate acid of a methanesulfonate.
90659893	0.7845309 1.6386203 0.71253914 -3.3718524 0.7643533 -6.3355446 -2.4815536 -0.002308786 -3.2882106 2.0835712 6.6407156 -4.514765 2.3313088 3.2944329 0.32914007 -2.7665014 -0.9968591 -0.27876052 -8.538859 2.7221344 -2.105318 -5.107271 -0.20992823 -3.7287943 -3.7079978 1.7749152 1.6580116 7.4811664 -1.6951189 -5.713085 -1.4197954 -4.705376 -2.1310363 1.9076139 4.904746 3.665149 -0.6824509 6.2853622 1.961477 4.6601477 -1.7727535 -1.0911787 -2.2880838 -1.2003376 -5.2802067 0.5581388 1.2810252 -1.6973019 -0.06974265 0.3514229 5.6527348 -0.14317504 3.0956352 -0.049173106 3.9205058 -1.9074695 0.86654055 0.32577747 -1.0633343 -2.3369362 0.5693065 -3.0968058 1.5620171 3.793728 -1.5809593 2.9047837 2.8340807 0.6191292 3.5763636 -3.7747774 1.450596 3.30204 -4.7287602 1.2952162 -1.4742033 0.3996967 -6.9762344 2.358934 1.60696 5.195153 -2.6541176 -1.1038212 -1.6682433 3.7570028 2.0642362 -2.4653964 -0.55386496 1.3311081 4.454726 -0.27458403 -2.53664 0.721734 2.7669017 0.9738612 -2.8487782 1.5592015 2.5046852 0.03163471 -0.497391 0.6832785 3.17687 -1.3815918 -1.2171082 -1.7725797 -5.202271 0.7326269 -1.2887446 -4.372316 1.8794112 4.4793606 -3.4401815 -1.5999652 -7.230828 -1.7004521 3.0811012 3.8465624 -0.898751 3.443735 1.6768384 2.1941154 5.0660453 -2.4638674 0.044686735 -0.87755173 0.64540374 -10.64428 7.529772 7.934083 -1.2385554 3.363201 3.658939 -3.3651693 -4.2614813 2.0834746 2.574688 0.9624687 1.0838379 -0.49172482 8.064817 1.8471922 -1.61559 1.1136409 0.0957376 2.376361 6.987172 -7.526074 0.76691985 4.2193437 -1.8898013 -0.75134635 0.04849094 -0.28758115 -7.9976034 1.4344054 -0.2859618 1.4633793 0.4370103 3.8543503 7.1028967 -2.1977358 -4.8075876 5.460554 -0.06785758 -4.509481 3.3619845 -3.1622775 2.7401717 6.3522463 -1.5328424 2.903765 2.349106 7.3618636 1.0462688 4.724377 -0.122727126 0.5657633 8.63401 2.8064404 -2.8470147 -4.9569416 3.1664798 0.38499552 -4.9640174 -4.3802648 2.8613012 0.152303 -7.7327642 2.5194006 0.5161427 3.3643131 6.7134757 8.186883 1.5691407 -2.2564871 0.058373824 0.9081092 3.7126303 2.1911232 2.08431 0.8862727 -2.7076974 -0.3011282 1.023266 0.9656666 1.7586244 -0.49186635 2.1889043 -1.6383001 3.7459025 1.2073226 -1.7377812 -0.30526996 0.7479765 -1.8636094 0.009123072 1.125546 -1.3344203 -0.9697428 3.5402822 -0.01786603 0.028671548 4.676127 -3.0355387 1.656871 -5.800637 -0.26380163 -2.4699655 1.2133937 -1.0898292 1.8535765 4.814875 4.003942 -1.7932243 -4.136993 4.0130386 -0.1840228 3.493938 -2.137997 -4.3119397 -1.4217743 -0.7184597 1.4242947 0.9831847 -1.9654111 1.6583309 -0.33604324 -2.0981104 1.5798174 -2.317819 0.825805 2.163792 4.699551 -0.7092999 0.7021828 -0.17981593 -0.20476225 3.891167 -0.9600879 -0.59096766 -2.5199113 3.0232177 -3.7114613 -0.79697776 -3.440989 2.558779 3.0500028 2.5324743 -1.1343759 3.4618988 -1.1054218 -2.6894712 -1.1365445 4.158892 4.9228826 1.6766303 2.02799 0.7249709 0.117118746 -0.52155936 -3.989483 -3.8421237 1.7092836 -1.9056033 1.6112852 1.691138 2.5194292 3.00539 -1.7505264 0.68173194 -0.33574128 6.3546753 3.1509578 1.9916339 -3.2228255 1.2158252 -5.7679234 -2.207518 3.4267278 2.7355838 3.0830312	(R)-crotonylcarnitine is a O-butenoyl-L-carnitine in which the acyl group is specified as crotonyl. It is an O-butenoyl-L-carnitine and a (2E)-enoyl-L-carnitine. It derives from a crotonic acid.
5282901	1.0921965 2.6806943 0.14265996 -4.0444074 0.5954771 -3.9807243 -0.87160915 3.9077845 -3.491131 1.9881711 3.0267394 -6.5642176 0.7942828 -1.9107835 -1.4874523 -2.290344 -1.2214783 2.2740262 -6.512109 0.48765033 -4.3416605 -3.9110045 0.061199903 -8.370112 -1.806186 4.2523437 0.91131 4.3211865 -3.7663226 -3.6477633 0.48553348 -3.1525626 -0.13161819 4.2745523 3.711261 4.3714695 -3.1204765 7.826653 -1.4376389 5.6787357 -2.0430634 -4.6753197 -0.35793865 -1.3348765 -6.2107134 0.32385957 -1.5820086 2.1271367 -0.682208 4.693923 4.205687 2.6797132 2.8205068 3.9173675 3.2087374 -3.3133426 1.3689314 -0.36241156 0.77275544 -1.9206791 -1.4733346 -7.1161556 1.8881458 7.998902 2.7506318 1.1995715 0.46593678 -0.8346569 1.281992 -0.6782644 0.5163294 -0.49386764 -3.1904 3.190209 -1.5871342 -0.1650767 -0.76147366 3.1679533 0.7890102 1.1472391 -4.701046 -1.6166786 0.4909287 4.3472776 1.7136025 -1.8223373 1.7050803 2.3097844 7.5651226 -2.6424766 1.7156746 3.0563152 2.5807173 -0.045825243 0.7963965 0.4970976 0.5323677 -0.5263883 1.7603834 4.15031 3.4431481 2.8736072 -3.608547 -1.6514314 -4.4018135 2.7916894 -0.61198044 2.3148873 1.2989546 5.0989103 -3.020156 2.1860082 -4.5927353 -0.8108423 0.5673481 -1.2455089 -0.45396978 3.2458303 3.9943764 6.0488877 6.1522136 2.9397266 -4.9063244 -1.0412834 1.6432554 -7.328293 4.6347413 7.0508456 -0.052121148 2.6187599 7.3214645 -2.8126063 -3.5154123 2.8558455 4.9181075 -1.1156623 2.019722 1.6078386 9.46457 -0.8872967 -4.3088875 0.92268974 0.011951745 3.7534606 7.475444 -9.619292 -3.361124 5.6947527 -4.049084 1.572462 1.4346774 -0.5747934 -4.9743547 2.2677476 -2.197942 2.1394334 5.0173345 6.074477 8.124598 0.027824573 -6.128219 1.5092876 -3.162637 -4.625127 3.9365458 0.12818891 5.2025614 5.1049314 -3.1108048 3.7487364 1.8979589 6.539254 -0.30417454 0.59851414 -1.8545725 -0.5776157 9.371113 4.5671587 -8.065527 -9.075486 1.4008081 -0.1463117 -4.4578443 1.6034036 5.174493 3.0769565 -1.8806161 0.10172951 3.8799372 5.5776243 2.266593 7.931428 -1.2586122 -1.2346059 -0.33954883 1.1094887 0.83701724 4.139107 2.7079368 0.17331192 -4.275645 -0.10605499 1.9752096 2.287233 0.66348034 -4.4681163 0.7900449 0.3540688 1.09144 1.3937674 -1.2790627 -0.61558664 2.8210895 -4.7229466 1.0609941 -0.33407205 -5.5041695 -1.6169437 5.5572157 -2.6958358 -2.615449 3.807845 -3.3286235 3.5454535 -11.205819 1.0599778 -3.7259762 1.2802987 -4.3625298 4.841757 0.2744851 1.8403991 -3.5282748 -2.5518782 0.8714639 -0.11738532 5.975455 0.23976362 -3.0750217 0.20369351 -1.055755 -1.4464513 2.0819616 -0.761219 2.6747503 1.0864137 1.1461836 -2.0220358 -3.3110445 3.6899154 4.22104 0.00084483624 -1.3907558 2.5420947 0.036462963 -1.9161073 3.8793328 -4.4960375 -3.5108523 -1.642237 0.86040574 -3.8046107 -0.85832685 -2.843983 2.7315845 0.45487085 1.6821136 -3.9677699 5.120733 -2.5286775 -2.1522913 -2.4913712 0.36102763 2.0079198 1.6362151 5.748167 -2.8769414 -2.55716 3.7000914 -2.6300848 -3.9482377 -0.6878791 -1.1645765 -0.6274481 6.052943 1.6470302 0.845784 -0.38628626 4.139056 3.389137 5.7436914 0.51688373 4.4169407 -1.4562483 0.88952726 -5.685239 2.820729 -0.76179284 3.5112216 3.232376	2-hydroxytridecanoic acid is a 2-hydroxy fatty acid that is tridecanoic acid substituted by a hydroxy group at position 2. It has a role as a fungal metabolite. It derives from a tridecanoic acid.
86290162	4.258708 11.719001 6.173421 -15.039861 4.8673224 -17.58308 -5.551952 10.373922 -6.821305 7.6514196 11.146745 -17.337866 -1.5686717 -3.2918105 -0.8250899 -8.485531 -1.2181375 7.8285127 -28.05308 2.902522 -13.172053 -13.41067 -3.8048797 -27.426842 -9.240838 17.060171 2.890384 17.328808 -10.68159 -12.358199 3.9297178 -10.352039 -0.578337 14.801217 20.614075 11.990927 -11.939576 30.216988 -4.141457 14.027185 -8.945893 -18.174873 -1.9840631 -2.632719 -19.914335 -0.2477245 -5.7957287 9.425849 -2.015676 21.565657 16.234192 7.3263135 15.4895525 10.157031 15.391463 -13.813435 2.0514627 2.431818 0.82168466 -7.546539 -2.3830392 -24.400383 3.4403274 25.824615 10.345967 0.51122564 0.05977674 -1.3862717 4.8381033 -8.459488 -0.24042735 -2.1457484 -11.804507 13.200388 -4.1325026 -0.719832 -8.29613 15.6058235 1.1552427 3.8189344 -17.207682 -6.270501 0.0247325 15.570322 6.186683 -1.7608974 10.304004 6.5034513 26.442915 -13.335382 5.4208355 11.882473 10.833729 -2.3509765 1.7896886 -3.6841311 5.32572 1.9529132 9.567195 14.594203 14.444157 9.489051 -14.729845 -1.3287685 -11.827385 11.885541 2.71452 5.7952113 8.079707 18.787676 -12.72116 12.995759 -13.582195 -5.057677 8.957891 -6.322379 -6.9830065 10.376817 16.325842 22.103115 27.075516 9.204524 -18.14205 -1.7928472 11.027412 -36.711494 19.57399 24.375467 -3.3186445 15.334792 21.890917 -11.826021 -11.179456 13.731621 21.825546 -4.6695905 11.19153 3.4643774 31.124224 3.0902622 -16.026796 2.8019602 4.45804 11.441396 30.339746 -31.970741 -13.683972 27.418436 -21.654108 2.9471376 10.588129 0.53883064 -16.00888 8.053288 -11.553361 9.551822 17.369564 24.172941 36.0584 -3.4201198 -25.75985 5.5268726 -13.8257885 -15.43372 18.425804 2.723739 22.591366 20.38982 -11.763873 14.34357 10.170687 22.495615 -0.42846116 -0.688983 -6.631338 -0.67965436 32.074776 14.965949 -26.275537 -27.144894 -2.4505794 4.3414946 -13.858682 3.460498 15.276287 8.123336 -1.9878937 -3.4886746 12.021285 17.721804 7.730162 26.6223 -5.627092 0.44872665 -0.33154222 6.535839 2.0004673 14.164369 12.073604 3.3701992 -11.461946 -2.2144725 8.786899 11.275641 5.9062724 -16.359816 -0.30475017 0.23734681 0.42931944 3.2917259 -6.888775 -2.796513 7.7481637 -20.027626 -2.0006316 2.318743 -14.3828945 -3.3430753 18.484423 -10.694271 -7.5853987 11.201733 -9.356166 12.459352 -36.18347 0.7823238 -14.697301 0.77790636 -11.179829 17.571268 -0.4024247 3.8870094 -9.597011 -7.837664 0.8889905 -0.12555808 25.874294 1.2350533 -14.692024 -0.6122557 -3.6117153 -8.577583 6.7105103 -6.5126143 11.485482 9.566391 4.4265323 -9.052898 -8.862839 15.617253 12.899815 -0.28808552 -4.310908 7.619001 6.5428834 -3.6918507 12.540063 -19.867891 -17.23432 -7.216921 0.86784524 -13.4172125 -0.69107807 -8.8692 11.970588 -2.5453022 5.955753 -10.844622 19.336508 -7.430676 -10.519892 -7.493114 1.4406655 4.63105 7.4880857 28.903618 -8.402589 -9.790888 18.022152 -5.6450076 -9.433487 -2.6053467 -4.9593472 -3.5248156 22.445103 5.7083845 -0.2444321 -2.6738813 18.073605 13.651664 17.679731 2.9148865 19.271967 -1.3213967 8.876154 -18.776869 9.864226 -1.9776275 11.692503 10.741362	N-lignoceroyl-D-galactosylsphingosine is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as lignoceroyl (tetracosanoyl). It derives from a tetracosanoic acid.
4452	-2.1499598 5.1516724 -2.0462024 -5.0958104 1.9489567 -6.0881786 -8.748724 2.1303039 -3.8988512 1.4736236 7.3746943 -5.514867 -0.6944612 7.38483 4.011809 -0.76547796 5.824318 -0.19606225 -10.436489 7.7458944 -6.290207 -4.170403 -2.5634043 -8.063967 -1.2730821 -0.65949696 0.4235741 9.11635 -1.4710746 -5.465577 1.0855843 -2.6822743 3.1105883 6.666979 1.9586903 5.9503446 2.9295146 4.4958944 -0.32239482 -0.7761159 -5.083075 2.250727 2.8839486 -3.567607 -1.2512721 -4.610353 7.9125004 -5.5018396 -0.2689857 6.156245 8.005327 -0.93949753 5.6701746 2.7001567 0.24547881 0.7398614 -2.4861012 -1.1719952 -6.682362 -0.9933003 0.81225 -0.9195215 0.81570643 6.5913677 -1.7208699 1.8109356 0.21548879 1.2387241 -0.6577162 2.5189562 -0.8270638 3.176866 -5.148896 0.86207926 -2.8701725 -1.3283271 -4.771963 8.008061 7.6743436 9.141986 -2.701216 -4.336779 0.17892477 3.5784411 1.033992 -5.1083264 0.6152592 -3.1436987 11.885653 -2.219528 -2.480863 -4.011602 -0.4674458 3.8986285 -0.1210175 3.3294494 -1.1573347 0.41023302 -5.518579 0.6139185 1.1460114 -4.618048 -7.700749 -2.7546656 4.349777 1.6730303 -0.78947407 -6.873889 -0.29377538 5.142691 -3.9685445 -4.830571 -5.0500464 -1.5899162 7.5950303 -6.7130537 3.5580204 4.449478 1.116079 5.890439 2.734128 -2.0366662 -4.3350463 -0.2875368 9.326126 -9.187591 9.186419 5.605429 -1.3787885 3.3470755 5.8922625 0.347417 -12.342846 8.751465 8.249084 3.2575347 -1.8967988 -4.7750564 5.4066358 6.8162603 -2.4679384 -1.9211768 -1.1260557 2.521219 8.9556875 -9.0587 -3.5381434 6.4446964 -8.187607 2.340549 7.767534 -3.3426535 -10.275129 3.2133763 -0.37543696 -0.65881133 6.3712034 -0.05740682 3.2031422 -8.566391 -6.5912523 -2.644877 -8.431365 -2.4338768 4.8631506 -5.284712 13.940946 6.590749 -6.1296296 -4.2075686 -0.753894 -0.56879765 8.659254 -1.2745332 3.489237 -4.442498 4.0621085 2.9763186 -8.001878 -1.2493675 6.641303 0.44636065 -4.2935495 0.14129312 5.4556394 -0.7115065 -5.6578074 3.5164344 -1.4902827 1.9573455 7.800143 -2.8203788 0.4652512 -2.5769756 -4.263427 -2.1081533 1.8443481 -1.9072628 0.8782032 0.3529192 2.8216388 -7.8642225 2.9592228 4.685853 -0.5256107 1.6406406 0.76170874 -0.028458714 4.569856 4.1079197 -1.8548892 5.3590508 2.2643857 0.6184273 5.202317 1.9393404 -3.499162 0.7507069 -3.1723616 -1.3602842 5.6345925 -8.039242 -7.314047 -2.4842744 -6.44314 -0.7026791 5.495881 -4.117117 -0.28208286 -1.5778451 -0.40677765 7.0330076 0.9647373 -1.882711 -1.2012768 2.4394307 -1.6945827 0.85786206 0.02607143 0.8245045 0.36986628 -4.663237 -2.6040094 -0.024753213 -1.6176267 -2.3914218 4.310889 0.6878726 -6.2154317 1.4216697 3.5262473 6.049244 6.89579 -0.5840935 -6.531861 -0.10520662 4.97048 -5.660735 1.7087407 -6.350932 -1.9772062 -2.33204 -6.6610756 1.9916599 -6.703531 -1.7932949 -2.2994554 2.3920882 4.007225 5.2614775 2.2896223 -4.435216 2.4005961 7.7977295 11.961464 -7.6133924 1.0484133 3.8125398 -0.8709693 0.28247052 -10.686987 -7.131687 -5.51076 7.4784727 5.251388 -2.6618536 4.324546 -1.3290906 5.0978746 -2.4870334 3.9146767 -0.70138955 8.8409395 -4.98166 3.0546544 -6.9953203 0.4959699 0.9932102 -0.27701524 6.0075245	N-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide is a benzamide obtained by formal condensation of the carboxy group of 5-chloro-2-methoxy-4-(methylamino)benzoic acid with the amino group of 1-benzyl-2-methylpyrrolidin-3-amine. It is a N-alkylpyrrolidine, a member of benzamides, a tertiary amino compound and a member of monochlorobenzenes.
86290145	11.071039 21.6521 8.69657 -16.583498 10.258887 -28.468027 -6.103941 24.287266 -1.3812959 16.731411 22.201298 -23.98877 -0.4678159 0.8705253 2.4173086 -15.902423 1.3969632 7.4048853 -39.56779 9.099457 -27.566963 -22.718992 -17.598013 -34.064537 -18.249073 19.475588 4.767323 26.527622 -15.683792 -20.582758 -0.014082834 -9.20416 2.0280821 21.54651 25.083319 15.435775 -4.090501 38.435734 -3.6496634 15.909932 -17.195435 -13.748568 -3.926913 -9.808632 -29.577131 0.57258964 3.8094695 3.4397235 -5.120953 15.305764 30.908989 3.8590627 20.712673 17.630789 24.413809 -15.935924 5.14725 -4.8061504 -6.9843607 -14.541684 2.6178792 -25.67249 8.993065 28.048765 6.655907 -0.49125057 5.0613165 0.21341625 9.176759 -0.9620567 -0.1154846 3.3609524 -23.61035 15.944377 -4.393943 2.3419375 -18.55977 13.489303 7.255145 6.9877996 -17.542013 -14.273476 -0.89501697 15.947847 5.800674 -2.5438344 16.746508 12.617704 29.994892 -15.934057 -0.33155113 9.841454 14.203676 1.4480109 -6.68356 -1.9815679 16.908085 -2.9620495 12.718659 14.985354 16.707745 15.299796 -16.531866 -1.8988636 -15.77312 4.1508164 3.9547281 -0.34282905 13.781394 33.621162 -23.588057 5.153692 -21.985298 -3.6384425 17.36837 -1.0437338 -3.3657715 4.4419456 21.222342 25.517632 34.622505 2.3108747 -34.75342 -2.168046 15.934436 -41.624855 35.932343 28.414675 1.1963764 27.547915 27.913946 -11.226036 -21.125694 23.402172 32.00939 -1.5398622 15.386219 3.8062785 42.558586 12.757993 -9.799833 -3.9326425 4.342072 22.836094 40.10261 -41.077633 -11.539004 40.146698 -31.411703 4.5561085 19.686575 1.6201022 -28.742588 4.4806414 -13.981982 10.641671 25.179947 33.120026 40.618786 -10.245587 -25.336885 5.672205 -27.689604 -20.72907 19.43165 -9.579534 32.26283 24.574364 -23.667215 9.203257 12.118999 22.794243 8.7881775 -6.1615644 -1.665475 -8.045413 40.51897 15.586386 -16.5507 -24.066965 4.1378174 1.4119043 -13.019799 -1.8006202 21.049927 7.104413 -6.432645 -2.0602667 10.584852 12.586941 17.40433 29.027874 -2.8047311 -3.3355343 -9.911812 6.0258675 2.67685 6.7679577 4.5956655 0.063277885 -20.556662 -12.70636 15.548367 21.303186 4.895886 -8.642351 4.1478834 -1.7418267 12.369735 13.62158 -4.014843 0.8776076 8.180882 -9.785606 -0.3059509 8.464414 -15.1954365 4.3161483 24.226608 -5.248434 -6.984634 0.72649217 -16.239252 12.712062 -40.542805 -6.965273 -10.011792 -0.30845177 -8.76856 8.707765 -2.5032554 15.247069 -14.402865 -12.495281 1.9540144 2.607109 33.265823 -3.7884123 -6.998226 -1.2702602 6.5735598 -5.424082 2.74415 -10.23538 16.577028 3.9377377 7.799936 -9.70372 -8.700426 9.090691 21.530603 5.5321846 3.6325972 2.3267293 -1.5652456 4.3027587 12.314368 -29.268595 -14.390857 -11.224005 0.6649358 -16.524727 -2.4534163 -9.510677 14.576136 -4.7777443 5.386843 -6.721111 19.49084 -10.534279 -8.513502 0.95089865 16.959757 3.7299094 20.985693 19.316336 -7.2902136 -19.601254 10.008085 -2.9676123 -4.785014 -9.299166 -13.198801 -4.5916185 23.827242 -2.7316642 2.7100945 -7.916484 15.768095 2.4318614 28.005123 4.303293 20.596788 -5.0114503 9.298539 -25.88761 6.671764 7.806391 12.083925 15.386899	3-oxodotriacontanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxodotriacontanoyl-CoA (3-oxolacceroyl-CoA); major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-oxodotriacontanoyl-CoA.
123131570	-0.009567566 1.4950911 1.3884188 -3.248084 1.4053762 -5.3590393 -0.036272854 2.4631796 -4.7768555 4.539022 2.8926625 -5.931509 1.1035005 -1.4804515 0.35468557 -2.170461 -1.4461251 0.28220448 -6.029026 1.5412425 -6.465935 -4.0863476 -2.8258889 -9.3726 -1.5999322 7.5050993 0.65614814 6.252673 -2.3007183 -5.8297734 -1.8947167 -2.8696086 -1.0314649 5.775132 5.214522 2.6271236 -5.6826787 8.728209 0.12443346 7.285907 -1.8474821 -6.3107986 -0.21260795 0.8789118 -5.3261085 0.96665543 -0.36079818 0.7345281 -1.7118255 4.0267553 4.48745 0.46417826 4.0747404 4.377145 5.5466495 -2.7930973 2.4538336 0.2150994 -0.74162054 -1.5841631 -3.041322 -5.9805493 2.426945 7.754351 0.40289202 0.6890543 0.16823727 -0.20413198 -0.2869103 -1.275238 0.922354 1.0152537 -5.221564 1.9614291 -3.030523 -1.290507 -1.295652 -0.17642581 0.7259031 0.12442149 -4.8003016 -0.5813313 -1.3324847 4.102476 2.1962078 -1.5615582 1.3486111 4.060397 4.038116 -0.42044622 0.7697376 4.4207716 1.4758258 0.6638604 -1.6057078 -0.4341211 -0.74487346 -1.5219039 2.942132 3.6530473 2.955598 2.444446 -2.4348648 -0.46199545 -3.6909943 1.2730628 0.07656969 2.2194612 0.83543026 6.8530073 -3.9055452 1.1068155 -5.8600945 -0.74749124 -0.32137042 -1.9707906 0.87422264 2.193671 3.6533706 5.891585 6.0505 2.5356278 -3.7130454 -1.3099911 1.8463413 -7.5705843 6.4652834 5.8443356 -0.5243542 2.9798446 8.178863 -3.5202458 -4.246721 4.827732 3.3005164 -0.45681134 1.524702 0.41627228 8.810739 -1.0621754 -4.61732 0.19403177 1.3744569 5.104391 7.008767 -6.896985 -1.196387 5.447151 -4.5978813 0.9623842 0.15626761 -0.4267635 -4.810772 1.9757216 -2.4374816 -0.8142841 4.1268997 4.2025185 7.301845 -0.82120866 -7.019058 2.339113 -3.6396918 -5.2699256 3.3986492 -1.6661551 4.6473894 7.239671 -3.2385767 3.925769 0.4068235 4.13786 -0.7755662 1.8291242 0.12448313 -3.155504 8.875527 4.466938 -7.69106 -8.54583 3.6164064 -0.15938112 -3.2410872 0.6876078 4.641193 1.6417885 -4.094979 0.78423053 3.6933181 5.151232 4.5031257 7.8506927 -0.98130274 -1.4468946 -2.3999946 1.5472983 0.82115006 3.2142084 3.0192482 -0.72324336 -4.404423 -2.3536668 2.7144923 3.385517 -0.47334626 -4.844134 2.0975308 1.2681457 0.7593857 0.90695137 -2.8063302 1.4302995 3.4016452 -3.5554109 3.9298625 0.59967303 -6.164059 0.114377365 4.349551 -1.6488309 -1.8165046 2.3180494 -3.0553522 3.56083 -11.969156 -0.17110588 -1.3173128 0.124931894 -3.5749547 3.7209046 0.79746515 2.7123954 -5.0184994 -2.7497597 1.6465786 1.3935153 5.4642167 -0.92683166 -0.6242733 1.1810462 0.9144638 0.7311747 1.8329389 -2.092761 0.96146876 -0.5790451 2.740959 -1.6349198 -3.7562141 2.8448753 4.7261744 -0.39436918 -1.2308997 4.502313 -0.5792667 -1.3219666 5.1154222 -6.3135195 -2.3405979 -1.1333518 2.6439893 -3.5982852 -1.2002562 -3.5897713 2.72002 1.9047728 4.272271 -2.5809693 7.390268 -0.9966245 -3.156256 -1.5825016 4.028386 4.191546 4.1315794 3.03521 -1.1729689 -2.7882018 1.571227 -5.0287495 -4.0057244 -2.5800688 -2.9984522 -0.82847655 5.6933255 1.9642916 1.791127 -0.18662126 3.914625 2.9249117 7.880023 1.4609927 2.8694568 -1.9933548 0.28283405 -4.7448587 2.3422194 1.6600114 6.2411895 1.0440837	N,N-dihydroxy-L-hexahomomethioninate is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-hexahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxyhexahomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-hexahomomethionine.
91852740	-12.056283 26.995014 13.119238 -5.4631915 -2.4051993 -72.541595 8.216322 -2.7392855 41.110374 16.746548 1.6642276 -17.203682 -34.963787 21.558487 18.07173 -7.627707 21.431492 -32.075977 -86.8076 42.740692 -23.10149 -59.794735 -42.045647 -18.712156 -30.601088 9.0829315 12.05507 25.265326 5.485681 -24.873127 11.058411 -11.603551 7.9745116 34.03687 61.165928 2.518828 -19.921194 39.147995 5.6100116 1.2370809 -39.685635 17.824654 -4.1988325 1.447481 -12.413765 -1.7813091 -4.5499563 27.274433 -7.08445 76.427055 29.221743 -11.665414 37.656116 8.223793 55.250496 2.9335291 -12.556307 40.971264 -14.179414 -8.82276 19.178537 -27.82556 6.161176 25.608873 -25.152103 -0.4848566 21.144274 14.566663 -0.85789144 -26.236364 1.8738858 16.902988 -43.657978 14.357213 -1.2844362 -23.640566 -63.337215 40.21962 0.680842 12.23442 -39.804802 -27.057344 -19.603111 13.189416 23.625256 -13.095301 31.380291 10.046733 32.53947 -10.205968 -5.1539793 -0.73844504 -2.1739464 16.174274 -8.6113 -11.519553 31.013256 9.051808 -1.5621865 -15.153758 38.248856 -5.8478484 -50.987755 -5.098802 33.142944 13.330157 -10.094028 4.3150096 3.8849545 22.662632 -28.4394 20.444565 10.365204 -6.1409907 54.611313 -35.463573 -15.716399 22.3529 38.09072 29.794762 30.86967 14.459879 -40.726192 -13.698783 28.189922 -70.38597 60.890255 33.16307 -45.638584 30.280775 0.40678403 18.64358 -52.941864 63.639885 78.52087 13.517568 15.127329 -12.717613 63.626682 50.65221 -29.978336 -3.08048 11.187698 18.614521 79.16205 -33.66603 -27.825714 60.652428 -45.119522 6.4731665 26.323866 18.060934 -38.09316 16.398497 3.9201915 18.555294 68.93676 38.409927 72.945984 -17.68141 -68.60657 1.4551542 -33.84928 -1.8622395 19.428373 -10.426271 101.39426 28.72929 -44.54454 0.55276895 29.266933 42.20565 31.11518 -7.782574 -14.063408 1.1937114 53.678562 52.199615 -14.274213 -10.621264 -38.53457 5.987558 -38.080242 5.0529666 4.6506805 -11.204867 6.949396 -25.344189 16.407366 -1.3479135 26.373226 21.176298 11.829339 21.831322 5.7749968 25.560518 11.42863 4.3471355 10.006199 8.29535 2.1838794 -3.3818247 21.107447 50.718258 20.040546 -3.6784713 -4.693957 1.2556534 -0.5621531 28.45682 10.111007 -10.60628 -26.733543 -13.552694 -16.01579 31.213673 -9.334034 -1.1792945 18.8534 -18.87755 -6.5090127 0.34225678 -4.769087 36.99491 -20.73706 -33.151146 -35.189705 17.014378 12.585714 22.496206 0.535613 10.849569 7.579989 2.813396 -5.1966853 3.9215438 36.555397 -2.441145 -54.088654 -26.776846 -8.513895 -1.6585801 -2.0221362 -10.71131 31.309776 6.570591 5.0854297 -24.728191 -12.029129 -8.067095 16.693348 12.60522 -22.841146 23.248278 21.01073 28.094398 2.8947759 -51.43645 -20.924282 15.0550165 -25.635647 -24.433971 8.162764 -5.5255013 7.630185 -13.708322 25.540037 21.64793 40.47157 -11.7533865 5.589023 1.1529793 2.5006216 5.120999 56.23339 49.48487 -9.0942745 -24.445803 25.058167 24.148857 -2.2534227 -6.9469275 10.670435 4.232895 36.514126 -32.58652 -22.694424 -12.013869 45.252132 10.709093 22.909163 -27.06217 66.33833 -10.07688 12.653013 -60.280434 -11.628055 -15.148084 31.99586 16.013685	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a glucosamine oligosaccharide comprising N-acetyl-alpha-neuraminosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, and 2-acetamido-2-deoxy-D-glucose joined together in sequence by (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) glycosidic linkages, respectively. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and a carbohydrate acid derivative. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. It is a conjugate acid of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-).
91852198	-4.267844 12.063887 7.290836 -0.7731148 1.1543679 -33.240547 3.673171 -0.90713376 20.20894 7.229977 -1.1802447 -8.892623 -16.155354 11.5624275 8.576229 -4.8587465 8.860131 -14.330214 -39.568886 18.779613 -9.293282 -24.13641 -18.46393 -8.3810005 -14.873396 3.8199682 4.078723 9.8255005 2.6495965 -9.279811 3.903108 -2.874698 5.2779927 14.451323 28.222239 -0.29143596 -8.813287 16.569016 4.107551 0.0543567 -18.743612 6.032628 -3.3705037 2.1237044 -4.881391 0.7247015 -1.605925 12.21055 -1.8656868 34.75042 11.527848 -5.1418357 16.617722 2.1667433 24.741074 0.30187905 -6.676286 15.891828 -6.2767215 -3.921891 7.053384 -12.351604 1.4869899 8.966158 -9.844829 -0.69241846 6.8569965 7.024713 -2.0674646 -12.920895 1.3557428 7.9190297 -15.544534 7.26022 0.4949914 -11.131506 -27.283438 18.784737 -1.852839 3.3943987 -14.093794 -12.0241165 -8.909779 4.4515395 8.773 -3.0805047 15.611398 4.610018 12.811442 -5.7149906 -1.4384657 -0.87095386 -0.96704197 5.0135646 -2.3771372 -8.744706 13.967676 5.560748 -0.1726784 -5.9694796 15.676631 -1.0259124 -22.8587 -0.74269044 15.389559 7.1153746 -1.4485492 3.6342702 3.2525878 7.2883525 -11.908544 10.621471 7.5755506 -3.980059 24.177608 -16.081558 -7.587588 8.282997 17.036312 13.59664 15.849509 5.6311316 -19.751186 -5.974924 10.351326 -31.863794 25.869993 13.110259 -20.513653 13.114323 -0.31282073 7.029053 -19.587711 26.696886 35.196636 7.697976 9.089102 -5.7182236 25.24605 22.367517 -14.280997 0.1715532 7.1181927 7.133887 36.644188 -11.903064 -13.296536 26.45491 -21.079191 4.0652075 15.262808 6.8750257 -15.92953 6.2049556 -0.101821035 10.037412 30.579487 16.646374 32.391815 -7.0406017 -29.882574 1.7035724 -14.258767 -1.0766202 9.801426 -4.3053565 46.69352 12.017168 -17.460888 -0.25010532 12.876538 18.354202 13.839843 -4.4955845 -5.4044456 1.4930708 21.097769 20.429617 -4.8160243 -2.6725872 -18.05772 3.902948 -16.226309 0.19172779 1.8087102 -6.4786253 6.005488 -14.068392 5.7547536 -1.8744798 10.905268 8.811628 3.6938725 11.494828 0.9886378 12.937095 2.8655927 1.7599857 3.37225 3.8293023 2.20296 -2.2968001 9.141597 21.928215 9.108829 -1.7703946 -4.3210135 1.0685027 -0.53017116 13.754016 3.59477 -3.906509 -13.005642 -6.6113977 -8.879054 13.567213 -3.7565732 0.69445354 8.374341 -10.873442 -4.119495 -2.3288624 -0.6925036 16.189568 -6.57964 -16.439222 -15.8993635 4.85454 7.9633493 7.6318245 0.49105912 4.169658 4.900449 3.3711975 -4.3945813 1.9483653 18.360437 -1.3175073 -22.87937 -10.028925 -5.986904 -2.8359468 -1.1763096 -3.5604212 14.142032 4.50339 2.3890169 -11.626363 -4.349698 -3.2123504 5.632662 5.5077667 -11.244476 9.204592 11.661603 13.932434 -0.13073277 -24.546703 -11.252883 6.318317 -12.197142 -11.032273 4.7758746 -1.5787054 3.2418573 -7.191827 12.074115 8.869688 16.299911 -3.1848636 1.867265 1.4322642 1.5449557 1.440702 25.639692 24.066912 -2.1745236 -11.434241 11.990638 10.71467 1.3855643 -5.148214 3.356999 -0.019419208 16.661802 -14.989323 -9.929455 -6.8718586 20.31463 6.116509 7.6466317 -9.433797 28.774986 -2.1853864 7.5566397 -24.339283 -3.6749687 -6.255838 13.952485 6.4157157	Beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Glcp is an amino tetrasaccharide consisting of 2-acetamido-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, beta-D-galactopyranosyl and beta-D-glucopyranosyl residues joined in sequence by (1->3) glycosidic bonds. It is an amino tetrasaccharide and a member of acetamides.
72551581	8.3576 23.202314 5.7083373 -10.95594 7.4194055 -26.901524 -5.6806445 17.908327 0.9286605 16.49423 20.632895 -18.084515 2.334816 7.770578 5.931095 -10.628524 8.673413 4.2864122 -39.288765 14.069549 -20.70774 -18.521008 -17.993319 -24.89928 -18.807037 11.797944 5.303311 25.34091 -11.288519 -17.417757 0.58754456 -2.5905447 2.6285071 19.340454 26.542213 12.187621 1.7508045 26.702457 -0.669992 6.9226036 -11.475436 -6.047398 -6.2473383 -9.3326435 -24.758965 1.3386232 5.5647044 1.8840122 -3.205774 12.869321 24.666477 2.5654495 16.173113 14.605382 19.854435 -10.813882 1.9060476 -0.6410555 -6.8181725 -15.994108 3.4949062 -18.248993 10.767237 25.548948 -0.74258274 -0.0660462 5.07491 0.9390517 8.669383 -0.54840654 1.8909792 5.4105353 -24.108 12.600259 -1.9823961 4.5534873 -19.231398 14.664452 8.057022 7.368281 -12.773098 -8.908752 0.49997854 15.437769 2.8192177 -2.8123395 12.306635 6.7417755 24.367746 -16.068554 -2.308335 2.2574193 13.321636 1.951916 -6.41499 -2.6414995 14.542931 -2.7302084 9.368253 8.207569 13.65657 11.7156515 -15.346635 -1.9232662 -6.3768516 2.542098 2.958638 0.64800614 10.866888 27.127556 -20.849857 -0.3059699 -19.01986 -5.6240406 13.705036 -3.1854537 -6.6736197 6.313372 17.868444 20.878172 26.306469 0.64986914 -25.239 -0.15753411 15.512594 -33.97124 33.18368 23.06311 -5.564476 26.338976 20.438581 -5.4896083 -20.458069 21.58124 31.609444 -2.814568 11.199829 1.4626205 35.194973 17.78938 -5.2304244 -4.028314 5.8632665 19.292202 33.275646 -33.867245 -10.978008 33.376965 -30.283833 3.412388 16.263578 -0.6604926 -28.588951 6.591383 -10.654826 7.798536 20.96145 27.095942 34.241528 -13.548278 -21.199022 4.2543097 -24.705885 -14.158647 15.063466 -9.5170145 32.07104 19.485306 -18.248241 2.5472715 8.821597 17.807114 10.903596 -4.7202463 -0.27567908 -5.925915 32.888744 11.242297 -9.875867 -10.667964 1.9068959 -1.406155 -9.62104 -1.4731157 20.533886 4.9758987 -3.7558901 -5.164491 5.7989783 3.9458628 16.003107 20.042103 2.2623715 -5.9136057 -3.3375921 10.711025 5.3295374 -0.0741363 2.053526 0.15249017 -10.649316 -9.704218 14.480444 16.533152 3.9582996 -2.4996972 2.967917 -5.31204 12.664508 11.59862 0.4529185 5.6581025 5.4171968 -4.113423 2.8447845 9.493687 -8.409494 5.746825 17.978323 -4.515425 -6.301201 -2.4298632 -12.279551 11.6472225 -28.667446 -6.836827 -10.480469 0.8130961 -1.9156876 3.3390632 0.6480656 13.766178 -9.306322 -8.245166 -0.6287692 1.5551323 24.837093 -5.2662153 -7.6678 -6.692844 3.7590873 -2.1382844 0.72767144 -6.9280357 12.626728 2.1645699 1.869039 -10.281624 -6.9161415 6.9745226 18.689268 6.938931 4.564795 2.8753808 -0.7537881 4.9232035 10.220435 -25.390564 -10.787435 -6.4385815 -1.9213964 -12.96643 -6.9706182 -5.3571486 9.24722 -3.080327 11.652377 -1.3545628 14.322847 -8.513943 -4.1256914 2.374467 12.746165 -0.8171249 19.823856 15.136981 -5.650931 -13.861736 6.0485125 -1.6158638 -3.2410512 -4.342172 -10.825128 -0.26104718 17.439783 -5.176136 1.1197479 -8.272684 13.77755 0.898996 18.044434 -2.656049 17.665735 -5.64692 5.434173 -19.412752 1.8158524 8.811053 8.178537 9.730816	(2E,13Z)-icosadienoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z)-icosadienoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2E,13Z)-icosadienoyl-CoA(4-).
6437086	1.7003918 6.515225 1.0992852 -7.5374885 1.4349432 -5.5083084 -6.3211303 4.6305428 -9.241753 5.370375 8.443315 -5.8148923 4.079806 -0.8721653 1.314611 -4.815444 2.448359 5.5399175 -10.082253 1.5917909 -3.9929874 -2.2438498 0.83918583 -11.460105 -1.7388728 4.8888597 1.1938654 9.659506 -5.211173 -7.5200696 -0.6893172 -5.2590494 -1.0181037 4.8116035 7.146081 7.4561095 -0.6658653 10.6855545 -0.97829956 6.015601 -1.3559127 -6.7955575 0.57147527 -2.773711 -9.210912 0.42039514 1.4165021 0.82363504 -2.868777 5.240553 9.158769 4.493932 7.0174117 5.4967203 1.1354353 -6.786622 -0.41901982 -1.8403661 -1.4832481 -3.0487695 0.41135278 -7.225916 0.26059726 10.321165 3.862545 2.8650424 -0.38397968 -1.3358645 2.6552808 -4.017414 1.2865885 -0.015883416 -5.38202 3.9124165 -2.4869683 1.7686137 -2.293407 6.841928 3.629713 3.8279967 -4.0663967 -1.4575912 1.4082892 8.106283 0.29452983 -1.1956425 1.3511423 -0.7379396 11.740473 -6.303165 1.8451697 1.8651053 5.678982 0.17394572 0.36632246 -0.44077876 0.06647314 0.14052746 -0.198037 4.8649898 1.9091158 2.213403 -5.5770283 -1.4843072 -5.8958483 4.993561 0.62823755 -1.918954 4.343109 7.5383058 -5.595716 0.9231979 -10.078989 -3.405891 1.0017328 -0.96463215 -1.8790736 5.945806 4.48763 9.934789 10.425401 0.53779334 -1.6124005 -0.25367427 9.41795 -16.127302 7.6894026 12.027003 -0.74953985 7.2407413 11.68719 -6.326757 -5.7177677 3.9618344 7.2528 -2.3734636 0.9205831 -1.8012878 9.883165 3.2109988 -4.124747 0.8170959 1.8439101 5.1486096 11.6490965 -15.085756 -4.351127 8.615177 -9.36676 0.6053003 4.7606854 -4.1793184 -10.833957 3.5191448 -3.792645 1.1332558 2.7548585 6.5713973 12.645861 -5.3633976 -9.565336 2.682949 -5.341819 -6.0476556 9.030819 -0.068489835 6.533638 9.890907 -5.123658 3.5583956 1.3110938 4.9772606 1.1360391 2.046695 1.0038251 -1.6607693 11.845269 2.9105873 -12.024607 -8.231281 4.9470625 1.9469141 -5.104447 1.6605484 7.8609605 4.373542 -5.768894 0.8524016 1.9276433 6.915638 4.37533 8.363815 -1.6487954 -2.9774337 -1.3178082 1.4390802 4.360786 5.469968 4.677221 1.4186941 -2.708906 -4.1127496 3.1952407 2.1979375 1.4533906 -5.3445697 1.5495119 -2.3322663 3.413735 0.5951286 -4.087589 4.489932 5.871009 -7.1018133 4.4718914 -2.310873 -5.055779 -2.956932 5.7754407 -4.439285 -1.4682562 4.60835 -7.7192426 2.0191991 -16.883574 4.687602 -2.3009582 -1.5088255 -4.644469 4.174978 1.8053893 4.5694327 -2.2473762 -5.274091 0.18226117 0.6794393 7.0997686 -1.2695338 -3.992045 -2.8307745 -1.539921 -3.2047987 1.0429564 -2.113944 0.2577154 2.635854 1.9969443 -1.8174969 -5.6894655 10.553288 6.920722 2.7300642 1.1086246 0.66843665 0.22898586 -3.690571 9.146547 -5.145183 -6.2372904 -7.151198 1.4903715 -5.309305 -4.6971507 -1.8286572 1.1001686 -0.021630943 1.5672576 -3.3327596 7.38693 -0.8907841 -3.607807 -3.4657352 1.7590207 5.2963815 2.2969012 7.4447737 -1.3091453 1.8931183 6.8664403 -3.999902 -8.707507 -0.34805518 -4.333488 2.347646 8.0512905 5.0270743 3.5595984 -3.2218995 7.330195 5.1433897 6.941159 1.9912705 6.413738 -0.8955086 4.1977177 -4.719479 4.871165 1.0071702 1.7645181 4.4070106	Linoleylanilide is a fatty amide conjugate of linoleic acid and aniline. It is an anilide and a fatty amide. It derives from a linoleic acid.
40490686	2.0340953 7.6362004 1.4288328 -5.110257 -2.8918264 -5.9671774 -5.4490232 2.8089712 -8.245497 6.4508247 9.63864 -7.8843513 3.1461968 1.8876524 1.1634908 -3.0741174 3.0382035 4.2890444 -12.225142 2.4809763 -3.5421062 -3.674024 0.12443491 -10.07753 -4.903693 6.278254 2.4986126 10.374151 -5.496049 -7.6006727 -0.20620906 -5.748755 -3.133563 5.7611628 10.933349 7.654935 -1.5534575 9.551845 -2.1111302 6.3652587 -0.16066155 -7.4004607 -1.5917803 -1.9893192 -9.033627 2.7576525 -0.3831979 3.024161 -2.6194558 5.71145 7.653715 5.0118012 6.8645935 6.50266 3.299458 -4.764043 0.344349 1.4256581 0.17753324 -4.839523 0.08451572 -10.424904 1.098802 12.060605 2.1442845 0.3431331 2.9332125 -0.4971391 3.2268562 -6.654745 3.989237 0.5008538 -5.211634 2.2301786 -1.7425612 2.7729619 -3.341944 7.54433 3.9518542 1.8390672 -4.7155476 -0.93870956 2.7805045 9.3119135 2.6985495 -2.7717912 0.5868172 1.2421272 11.1186495 -6.641144 2.0941606 1.8206027 7.0187397 -1.6205795 -0.19720244 2.0050457 -0.4211845 0.9649482 0.9226005 3.3926873 4.5903645 1.2402556 -6.404789 -3.1883762 -5.864807 3.4264321 -2.081113 3.0395446 3.5469844 6.441353 -4.59672 0.09020954 -11.004105 -4.8115673 -0.37092 0.8038998 -6.43888 6.923854 5.9885855 9.492489 10.893096 2.3276901 -0.053948715 1.0568197 6.652781 -14.606967 8.246194 13.297013 -5.038729 8.515588 10.140776 -4.9143753 -4.98884 2.459788 8.360527 -4.8113036 1.8787591 0.76216274 13.571459 2.4345446 -4.0752916 0.098037064 2.1706712 5.6188045 9.406614 -15.19001 -3.5252185 8.295774 -7.445547 0.069033705 -0.9345401 -2.1100607 -11.661444 3.319022 -1.1049052 1.8938845 2.2540495 9.218148 14.044903 -2.968023 -10.959311 5.063347 -1.6011182 -6.099876 7.486381 1.134189 4.744584 7.7708077 -2.9280107 6.682591 0.84046006 8.900936 0.09416839 1.691442 -2.0941572 2.5357385 13.010567 5.599149 -7.4232287 -7.8108177 0.16442323 1.0412529 -6.492494 1.6893592 7.8919168 2.6776736 -3.2769287 -1.3300501 5.2331343 7.3829184 2.6362922 11.135689 0.31607968 -3.1544652 3.2239344 5.4296474 5.3686333 4.6969576 4.542242 1.2824944 -1.086926 2.5343678 3.2296245 0.35222614 4.0605316 -4.817295 -0.08762793 -3.7296302 3.104984 -1.6996675 -0.7884002 1.9154829 6.1632624 -7.5672603 3.5817206 -1.949796 -1.7577434 -5.176424 7.6261506 -4.688573 -3.5251367 8.044568 -4.6148233 5.0886164 -15.624364 3.8016083 -7.375272 0.54282343 -5.774085 6.373197 4.14107 1.5366898 -1.942714 -4.2180347 3.7837095 -1.6859505 9.382106 -2.1238885 -7.8268657 -5.617222 -2.5049667 -1.8911823 1.9921379 -2.7863946 3.120967 3.8036995 -2.4911761 -1.1516775 -4.654783 9.97476 9.066215 1.47681 -1.0656273 4.288029 2.8943102 -5.199096 9.115795 -3.5361307 -8.103635 -3.9128976 4.7557526 -5.473432 -3.382876 -3.913727 1.9679193 2.987002 6.4817834 -4.3880844 8.574148 -3.941799 -3.5022151 -2.0303714 -1.6222146 1.8812858 1.3531846 12.353393 -2.4892163 -0.7503269 6.340437 -4.233532 -6.9686003 5.6009097 -2.02635 1.164303 8.925238 5.723788 -0.17576002 -2.8857782 8.546165 7.0023327 6.0642457 0.66386366 6.8895226 -3.8075335 2.5335336 -3.8031301 1.6110976 1.6382617 2.4259315 3.1903837	(5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid in which the two stereocentres at positions 11 and 12 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid.
20849114	7.3626933 9.213453 -3.938988 -7.812495 -10.003793 -4.519526 -2.0172317 10.860778 1.7375932 -2.3156533 0.017147033 -11.908955 6.677815 26.674725 -1.1282545 -9.618189 14.055585 2.5189328 -11.592298 4.2732563 -13.092641 -11.297596 -5.858622 -18.482616 -4.2228107 5.5668344 6.566826 19.150705 -9.521833 -7.4747553 -11.586918 -4.239103 10.177091 12.99204 6.277699 14.344899 3.831066 13.249858 -5.0119157 10.017364 -0.91439587 -9.786661 6.947804 -15.301457 -7.7780895 4.7382917 8.762792 -5.7074594 3.344382 1.7300322 8.217953 -3.3136444 7.580756 17.397993 3.4477994 -0.008306801 3.34072 -14.003147 -5.572218 3.9003408 1.0204238 -4.809921 -4.6494274 10.49631 -0.7790288 -0.050859958 -3.5643015 10.448084 5.3148084 -6.192952 11.405198 2.5390127 -12.685339 -11.468975 -4.812302 -7.6209846 -7.447025 10.481416 15.7392 11.943985 0.5448909 -18.075502 5.259102 4.7928166 -0.5280392 -1.8960619 1.2628787 8.35631 4.2218704 -8.878185 -9.327557 7.5800166 5.9750443 -1.8120964 -6.6306534 11.5420685 -0.45397887 -0.11530412 -4.074729 1.8299402 3.8863196 -17.832136 -17.515915 -9.366232 -5.1470146 2.6015973 3.6895027 -8.618563 3.827605 3.577622 -5.112935 0.93042165 -13.699394 -6.136181 6.916038 -9.263615 11.12837 -7.3112597 5.5996876 16.709925 14.470573 0.26090762 -15.0291195 -11.268088 7.3152766 -19.069637 14.848795 1.4925914 -0.61455864 12.234385 15.542753 -7.069325 -19.942257 -1.1224177 24.292427 4.6200624 2.7093186 1.9311639 26.088673 16.697824 -9.875761 -5.4905624 -3.4588246 16.44905 11.172193 -14.567405 -2.4175704 8.351839 -8.421605 6.445402 3.8514314 1.2105097 -34.756794 -4.7961793 -5.6250734 -2.8317282 16.004238 10.035351 8.183174 -11.120848 -15.697944 10.509769 -9.4858675 -16.11473 3.4554968 -11.694203 6.3687162 11.080709 -1.2000914 5.6995277 -4.8856974 1.1163863 9.600486 -0.3628053 2.2056546 -3.096476 11.373977 10.999773 1.0353656 0.35309833 16.846294 -3.500963 -8.737708 -3.8008306 10.955413 -9.893512 -13.521514 10.18948 7.5246353 7.7844696 21.451756 17.65451 -1.068587 -5.37157 -12.965363 4.7836742 2.2681148 -3.6257684 0.6722081 -7.0394506 -9.722672 -9.170044 10.183442 8.220922 -5.8795905 2.566543 3.4963827 -3.74478 10.623386 6.8189144 -1.468407 11.857576 4.8705997 -3.0738611 12.906201 -6.9363136 -1.8269706 -5.4428806 2.315794 1.6344192 0.023811348 -8.041894 -13.676336 6.412027 -22.479193 -9.261156 12.191599 -9.025718 -0.9053383 -13.52432 4.3197713 7.220687 0.7878111 -11.786403 6.37031 -0.27342203 13.871691 -2.246177 7.5811033 3.1176596 12.889421 -10.826107 -12.822474 -3.573463 1.6611965 -7.2414036 9.269239 8.856842 -1.3894325 1.7427186 15.250163 7.451744 -1.4042945 2.8219492 -5.845624 0.25723267 18.299885 -12.27867 0.7450398 -15.433523 6.4294763 -12.2189245 -6.8799667 6.7964754 -16.259888 11.516354 0.69731385 -5.051234 6.249608 0.9866447 -4.069075 6.3088636 17.091017 19.036905 6.9784718 -6.52659 5.8255215 5.465951 -8.87345 -11.734487 -18.51383 -6.5312095 -12.608789 -2.9613097 9.557851 -9.30035 2.2151349 -1.2587271 15.808312 -8.533612 13.237114 4.1737657 16.71336 -6.3391504 -2.0775766 -9.588802 1.6771911 0.97376657 9.302967 4.6400647	Coproporphyrinogen III(4-) is tetracarboxylate anion of coproporphyrinogen III. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a coproporphyrinogen III.
60060294	5.568118 9.546369 0.63822347 -6.963476 -1.6608799 -9.109468 -5.438274 3.6835718 -9.186015 6.6291766 10.951188 -8.956092 4.2595763 4.363181 2.464296 -5.311986 5.0905647 4.1687136 -14.271603 5.4414854 -4.506153 -5.423912 -1.9400077 -10.310566 -6.310166 5.549727 5.9819126 12.9976015 -6.7662926 -7.1467423 -1.8587723 -3.9919333 -3.5951715 6.4565787 12.987085 8.413952 -0.45645085 6.827115 -0.4389931 5.468996 0.68027353 -6.2586136 -0.27530536 -0.23482847 -8.789209 3.286713 -1.3458333 1.3632866 -2.7264473 2.5364473 6.9433656 5.6657934 4.433984 5.6796618 1.3231628 -3.9193175 -1.8006693 1.350893 2.3722634 -5.3221498 0.69646233 -9.231415 0.064931735 10.229037 2.30907 0.11119557 2.7007551 0.2014838 4.9770646 -8.784884 6.708812 -0.15602416 -6.9709797 2.3154876 -2.1242843 1.8666555 -6.8018594 7.975494 2.5295208 5.1037464 -5.2015514 -0.570594 1.6523881 10.63806 1.9813893 -3.0824215 -2.967986 -0.18621948 10.32046 -4.878085 3.4660075 2.7492242 6.6935353 -1.5433617 -1.092688 1.8360242 -1.485223 -0.5554232 -0.45903426 2.927846 4.748161 1.0754465 -6.492199 -3.4747708 -5.245535 6.5937066 -3.9573977 2.356943 3.4941204 7.522566 -6.7258677 -0.62082887 -11.08612 -4.867037 -1.0552162 0.29896218 -6.9263916 7.1167865 5.6491375 10.245118 12.6912565 0.8580839 1.390307 1.6926163 7.252368 -16.64576 9.392292 11.478865 -5.4112287 6.7410436 9.502413 -4.626917 -4.4630075 2.541362 7.8819556 -6.679698 1.3686137 1.4027185 13.351182 2.591865 -3.4314737 0.9542804 4.396224 6.2824235 9.458263 -14.470211 -4.8531904 7.4865494 -5.7455287 -0.9119443 -1.0900345 -2.2635345 -9.462101 3.7895198 -0.14117193 -0.31527412 0.096852444 9.948424 13.679524 -1.2686917 -10.647717 7.24982 0.029522799 -5.6479907 7.8212595 0.18441105 5.417647 9.528781 -3.2923067 4.7020574 -0.8062294 11.022195 -2.0330024 3.1241448 -3.4952514 3.1508682 14.400052 4.918024 -7.2261233 -7.3210363 3.2960193 1.2525029 -9.478119 -0.72412616 6.7544804 4.742786 -6.123808 -2.183502 4.4459186 7.181104 4.798878 11.93343 1.8134317 -4.3881316 3.4240909 6.6736536 7.7708073 3.2456548 6.941679 1.1844964 0.53200155 2.2294257 1.7094707 0.20393147 3.9491415 -4.5586686 1.3025434 -5.711365 4.991329 -2.1829662 -1.143495 2.8791547 5.8785863 -8.50567 3.968272 -3.3040984 -0.5544594 -6.396673 6.55481 -3.9019103 -2.749285 8.281936 -4.3307514 4.6361313 -14.61607 3.4122171 -8.372846 1.7169019 -3.9964876 6.896489 4.5383267 2.5628657 0.04362809 -4.8449397 3.8520339 -3.0166001 6.936402 -4.1621146 -7.903039 -8.836517 -3.68768 -1.8004383 1.3816679 -4.671076 1.4144474 5.424953 -3.4133625 -1.550654 -4.843864 7.688051 8.203524 2.6904714 -0.61295885 2.6988645 2.6141443 -5.58237 9.682578 -0.8697296 -8.696242 -4.0971437 5.123299 -6.631892 -3.0010507 -3.5797577 3.2436554 4.1441073 9.865016 -2.939033 8.036361 -3.0723548 -4.452597 -2.3356006 0.79569364 2.2093852 1.0105313 11.215028 -0.72794396 2.7234087 5.797041 -4.6595364 -8.2616005 5.9563327 -3.6625516 2.5611572 8.288761 5.2829947 0.17725104 -1.7978342 8.434603 5.8347945 6.384419 2.2779462 5.2922964 -2.0480566 0.6166892 -3.156813 0.7928936 2.0786064 4.7795467 2.777464	(5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid is a hydroperoxy(hydroxy)icosatetraenoic acid that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the hydroxy and hydroperoxy substituents are located at positions 5S and 15S respectively. It is a secondary allylic alcohol and a hydroperoxy(hydroxy)icosatetraenoic acid. It is a conjugate acid of a (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate.
171548	-0.2561519 3.6885266 -3.7764091 0.99093 -0.29497224 -2.0103812 0.6474426 0.73456365 -1.5151267 1.1385368 -2.8492289 -2.870805 -0.63544816 0.37394696 -2.6474018 -1.703365 0.82882506 2.6174438 -3.5918934 1.9685409 -2.2605119 -3.0869236 -1.7816317 -3.4965672 -2.469622 4.757113 -0.057553604 0.8314916 -1.6774533 -3.4120867 -1.4412394 -0.79181904 1.8470333 6.2433796 3.8767009 1.0750316 -4.767343 2.279552 -2.6674316 1.5070839 -0.2166754 0.008314852 0.10805178 0.36475292 -5.8817306 0.13878459 -0.33935636 3.0526257 -0.3420584 1.1888616 0.81819946 0.34649214 3.1813037 3.6328454 0.5883672 -0.4356584 1.5773615 -0.6362111 -0.5347973 -1.6251142 1.2148662 -2.6355236 1.2972134 5.3602495 -2.0846896 -0.94133884 1.4351668 4.10615 -0.28299856 -3.326391 0.11243111 4.8082767 -4.711106 -3.8214118 1.3933352 -4.8666124 -4.475584 3.1726103 3.1005647 2.6682951 0.11393667 -4.3964887 0.33335382 5.9382725 1.5 1.042017 2.5752892 2.3600712 5.4792056 -4.0748825 -1.3258506 1.4183547 0.43946186 2.030995 -3.7790759 3.3684163 0.2797252 -1.4223518 0.09307748 0.30790657 1.8729224 -3.6671374 -4.869977 -1.6246146 3.8395224 0.44553697 0.058885828 -1.0073227 -0.7705867 6.874912 -2.0542636 -0.7741903 -4.9375577 -1.7530142 2.636581 -1.429014 2.8027592 0.027983978 1.0690509 5.071963 4.0011363 -1.004333 -5.831619 -1.4544972 5.311276 -8.121405 8.277591 2.2142193 0.66848755 6.6798234 5.1622 -3.2905595 -4.124046 3.575754 8.901126 -0.7711973 3.7201486 1.0474951 6.2376504 4.0407057 -2.825078 -0.64284104 1.0840193 4.28967 6.409739 -2.2171254 -3.8626866 6.391998 -4.3918753 1.2753488 1.3274043 0.28243834 -6.08577 -0.29283202 -1.8901517 -1.849373 7.4765363 3.546895 6.1372843 -5.541741 -5.353139 0.9065796 -7.673157 -1.1325638 1.3978059 -2.446764 7.2251472 4.5427985 -2.393429 -0.37726524 -1.1673385 2.7084632 3.576783 -0.25225702 -0.3650167 -1.6949519 5.105515 6.459699 -2.7030694 -0.38511643 -0.07984227 -0.22180776 -3.3603323 -1.6419077 4.611711 -1.7464095 -0.12350437 1.4081701 3.9101474 0.8101902 6.6404753 5.977785 1.7256867 -0.95038605 -2.2304754 1.7474585 3.2838824 3.9444094 0.6507133 -0.66869146 -1.7600176 -3.7433891 3.4340374 4.6647325 0.554552 -0.7110085 1.3081455 -1.4826659 -0.3026257 0.7473078 3.1462154 2.0300283 3.2245853 -2.673726 5.676302 1.3218079 -2.3131967 -2.4210618 0.5002978 -1.4754591 2.1941044 -2.227182 -1.9909545 0.76268107 -8.333336 -3.3111346 -1.7855235 -0.25188345 -3.4131021 0.3103074 0.23286524 0.4969513 -1.036141 -1.4268339 -0.21724984 0.6396609 4.7306385 0.2970983 -0.13032572 -1.2647487 1.9960183 -3.973957 -2.2255554 0.33014795 -0.20694068 -2.3659983 2.5710897 -0.4551304 -0.38071704 1.4027159 6.995719 1.6910197 -4.935424 2.9753392 -0.12851574 2.8027074 6.1522956 -4.6946087 -2.6171546 -3.771925 -1.011932 -4.613854 -4.6031227 0.2754441 -1.5218196 -1.3425043 2.0341845 -0.63497686 5.241425 -0.17386566 -2.7984989 1.0492079 1.2817785 2.835817 1.4096819 1.5176978 -0.45342612 -1.8397734 -1.3590128 -4.0457206 -3.4776478 -1.9246593 -0.7392926 0.01923813 4.4040675 -2.7654812 -1.4222087 1.705602 5.3007927 1.0401748 3.467052 -4.370309 5.789857 -0.09232922 0.64407593 -5.5782704 2.8761668 -1.4409388 3.604164 2.6056533	Biotin is an organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins. It has a role as a prosthetic group, a coenzyme, a nutraceutical, a B vitamin, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a biotinate.
10004842	4.128472 8.0885105 -5.4423585 -4.372672 -8.570207 -7.3022156 -4.2460823 0.2822656 -0.42276478 8.470796 6.6800923 -10.092719 -0.099144354 13.2589445 -0.62852377 -1.2466335 10.687303 -1.636741 -12.257922 5.7966604 -8.605095 -12.300037 -9.247554 -3.8416777 -8.921559 1.4047569 1.5436472 17.969038 -2.125722 -6.7818084 0.53580314 -0.3687677 -1.9788057 8.551648 11.747403 3.6828957 -3.1859343 4.6026735 -6.9325356 2.9143555 -3.741761 0.8831147 9.912048 -4.9455757 -5.4690285 -5.2053366 3.6122344 -2.1009881 -1.948608 5.541873 8.815962 -2.2386906 4.951327 2.9819922 2.126 7.0972304 1.1456412 3.680043 -0.74723303 -0.9907243 2.8020034 -7.4055467 -4.2905087 12.107505 -4.3816514 1.0374199 6.5672836 8.658738 3.0993493 -2.1780949 -2.363639 5.858755 -8.230067 -3.0246 3.6776001 -6.70606 -5.976054 11.890186 5.9865665 8.567197 -5.779444 -3.0058434 -1.0930592 9.415976 4.1872582 -7.51674 2.3434505 -4.4660864 15.662397 -7.137406 1.4225307 -0.5131974 -3.1629682 2.816777 -5.478015 7.7221622 -0.05017121 2.3597982 -4.4337034 -1.1310173 2.127986 -11.745148 -10.8297205 -1.8529588 4.9380884 3.3194141 -8.784344 -6.844176 -5.132417 8.062519 -9.193919 -1.2452235 -1.4514221 -1.0648257 5.626628 -5.236967 -0.24632452 -1.5439665 7.030568 10.011781 4.1473365 3.0066836 -5.277956 -3.3928235 7.5268025 -12.599188 13.329323 6.3312006 -4.4168324 6.863652 8.437666 0.36586052 -12.071438 1.4953892 13.06195 3.1216524 4.7554383 5.859119 12.723178 9.898057 -7.4190316 -0.49449623 -2.2876205 8.572516 3.3271968 -8.616451 -7.461103 4.6679997 -6.2288337 -1.1046574 -3.3110833 -3.8598301 -13.709143 4.347576 4.238625 -5.3912096 7.6059103 4.7119136 5.3836946 -6.557699 -6.5155416 5.991419 -5.420095 -7.5828133 -9.019591 -3.9994354 9.937547 4.1102924 -5.7710557 -3.8203857 -3.321735 7.1050553 1.6689528 1.73065 -4.528403 -6.1329656 3.4759114 9.2793455 -4.368747 -0.05953729 0.97693944 3.4344883 -9.963781 -0.902062 6.6691265 -0.18863973 -6.9342213 4.3443193 4.4947004 4.620726 7.582083 10.051846 7.0959578 -7.3993635 -0.1766631 -0.41054818 10.221844 1.3516428 1.7399473 2.7809372 0.047601312 -3.020425 6.8706336 9.883464 2.3857183 5.200645 5.0408974 -1.8093644 4.8223925 4.823176 1.5808144 0.61359584 -2.9965158 -6.376925 4.359968 1.4404814 -0.23774616 -3.8230102 1.3746313 1.80075 2.9663906 -4.1146526 -5.317526 2.9611688 -6.200786 -5.751823 -2.3033984 2.0417922 -3.8998709 3.9887488 1.4690397 1.7137556 3.221909 -5.1429787 3.6609874 2.031737 4.3792524 -1.879978 -0.19806653 -9.854572 -6.3356833 -2.1374402 -6.2396626 0.90753424 -3.828644 -2.9663563 -0.23192376 4.1253786 -3.0585382 -5.83391 7.369764 2.979865 -4.3450108 3.2613654 -1.7156454 5.376793 9.591306 -4.839394 2.5146332 2.476928 -5.9734483 -3.1188953 -6.2564387 0.89453673 -6.4012637 -0.44870833 4.987474 -1.6815288 5.619715 -2.6090536 -0.9890562 -3.1512408 -1.8749541 10.882147 7.5505495 -1.2129822 0.098206714 1.082413 -2.1451654 -9.036674 -16.826918 -3.4293032 -2.1003587 3.8701298 3.701074 -7.5033298 -10.119862 -1.1554289 13.336247 4.0698757 5.1429844 -1.1303906 14.360825 -0.30808085 -5.4950376 -14.726722 2.8829942 -3.6487746 1.8847268 8.765994	Zhankuic acid A is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a methyl group at position 4 and oxo groups at positions 3, 7 and 11 (the 4alpha,5alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits cytotoxic and anti-inflammatory activity. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a 3-oxo steroid, a 7-oxo steroid, an 11-oxo steroid, a steroid acid, a monocarboxylic acid and an ergostanoid.
138388141	4.9616866 29.553959 -7.0341797 0.14300853 7.370115 -35.36696 -27.026623 16.101677 22.381205 13.114565 18.206722 -26.802486 -14.4733925 37.856735 11.290233 -9.868958 6.4834714 -3.868025 -49.624374 13.855312 -20.443207 -17.868547 -46.197952 -7.1599874 -22.98575 6.4381995 -10.678561 14.140864 10.38979 -19.987505 14.713736 -3.4456158 14.441694 17.442974 37.886345 -5.1646805 4.2021437 16.049286 7.9437165 -20.601242 -20.774456 -0.2925954 0.29351437 1.1248637 -17.255049 -3.796937 12.687856 -0.4225441 -5.047568 12.875657 26.791323 -14.539666 17.529497 17.409115 17.855165 -4.47078 -5.9794946 -3.6027093 -17.42622 -7.21342 7.5082927 -13.131003 4.4012017 15.611565 -14.445688 -4.846885 9.356023 14.910616 -0.6523849 -3.6322894 3.0515032 -4.7498584 -13.069203 -1.8485665 -1.3611393 5.845235 -19.008345 16.41769 12.948347 7.2619224 -10.674379 -17.381105 9.880752 17.716013 -9.444005 -3.8706062 20.927479 1.6468223 11.521059 -17.387207 -3.002789 -9.2409115 4.4154177 -9.194084 -19.848022 -5.2004814 10.041134 -8.004124 -2.890985 -6.7683244 9.161914 1.1327987 -30.302382 0.43770528 23.59273 3.8466558 14.735223 5.3503084 3.0591962 11.620139 -12.856408 2.096354 2.375438 -10.954027 39.20925 -12.790706 -4.8933353 1.5002729 40.778233 21.52836 24.497335 -1.7180246 -38.687057 -5.7456555 25.245338 -27.368965 43.07656 12.167089 -10.833539 18.753548 -3.825409 11.081494 -27.162418 21.809994 50.244675 7.2098904 19.103703 -4.4920583 29.109001 30.184072 16.660122 -13.481283 21.102074 23.325056 23.92555 0.94865036 -9.68477 38.171577 -36.403618 -7.5298796 20.70653 2.4532666 -35.512424 -2.9507642 -0.25313884 -0.017326087 30.91616 15.939863 15.140161 -13.589773 -14.275703 -5.133612 -29.28731 -7.544335 10.760846 -23.965914 50.712193 14.366762 -14.825034 -10.437291 2.7963548 -7.724305 24.570654 -19.91497 5.086499 -3.36143 10.817351 -1.5012283 12.375756 15.34205 -13.969292 0.78338337 -5.375087 -11.632247 17.39582 -7.0258255 0.85098547 -11.571002 8.686257 -15.230337 30.70899 -5.8304706 -10.169278 4.062904 -16.477589 7.9608526 -6.8292117 -15.035323 5.820968 -3.8082707 9.194037 -7.6948657 9.662921 28.550646 13.981098 2.7964025 9.684629 -20.07684 17.15185 11.210598 6.8196526 6.328952 -2.4746258 12.7172 -2.1775696 21.20137 13.559525 13.422615 -1.065526 -13.047248 2.7977927 -48.01338 -13.680862 3.8637543 -11.222372 -19.865595 -5.6105933 -23.320826 7.133637 -11.500282 -6.19164 7.523458 5.2123423 12.90847 0.23314112 2.0365882 15.74079 4.179793 -4.7160616 -6.1522913 7.0872974 -31.6431 -26.795914 0.78123593 11.526757 -4.0212903 15.0382805 -8.969497 -12.128573 -15.139135 26.21763 12.623393 13.797338 12.891914 6.6815643 19.758003 5.0272546 -34.6539 -16.353561 -11.81336 -13.194757 -6.2453923 -3.2862022 11.164774 -8.814716 -11.052562 0.54167086 6.0465546 10.946033 7.158048 3.567188 7.3018107 13.929511 4.2922688 40.62902 2.9854589 20.613626 -2.0859315 -9.864706 10.132483 1.4190273 -16.166552 -0.76780295 5.96043 11.498997 -23.144539 -21.424274 -19.323835 7.662734 -8.234251 10.6511755 -1.4718323 27.98916 -13.163714 6.9270644 -21.581774 -1.1074784 -5.4917636 0.705235 0.9213869	Cyclic AMP-AMP-GMP(3-) is a cyclic trinucleotide that consists of two AMP and one GMP units cyclised via 3',5'-linkages, major species at pH 7.3.
49852348	-0.055460878 1.698227 -0.18643725 -2.7565346 -1.32885 -3.7660575 -0.61427975 0.05365058 -2.8565776 0.77511865 3.182299 -4.858633 0.9064889 0.14288507 -0.09515523 -1.2530555 -0.4891319 -1.2357175 -3.7640214 2.452164 -4.0182557 -2.6577783 -0.42902124 -3.2174058 -2.0772119 0.90887785 1.4864014 2.454742 -1.2891164 -2.3224008 0.5141134 -2.1510146 -1.1718405 3.6147537 2.6006055 2.3834274 -1.4176481 1.7670544 0.64738816 3.6927116 -1.2784038 -0.67005616 -1.6455768 -0.7643833 -2.7383184 -0.59384423 0.68868977 0.55838 -0.6107872 4.005655 2.6138232 1.3688192 -0.09620364 2.3792543 1.8335239 0.33679873 1.6897367 1.7003496 -0.9015068 -1.4409719 -0.5174035 -3.4482577 2.5481462 3.681797 -1.4295471 1.0550997 2.8285003 1.7307565 -0.39148557 -0.2514934 -0.2006092 2.0100214 -3.368751 -0.9214773 -0.83040226 -0.56065875 -2.4450603 0.8581217 0.23362523 2.3631928 -2.4290352 -0.17837468 -1.6171063 3.7904108 1.7019644 -2.4137254 -0.63672984 0.969052 3.93996 -0.1729581 -0.17640957 -0.21689786 -0.828806 1.4224311 -0.04930032 2.4137857 -0.11316489 1.19264 -1.743612 0.46710745 1.0206975 -0.084693044 -1.7321693 -1.0792675 -0.04949729 -1.0481491 -2.2328668 0.9042812 -1.181128 2.473446 -2.230433 -2.758725 -3.0402625 -0.24641919 0.27465716 -1.0644794 0.6136628 3.556494 1.539445 2.890091 1.4655069 0.72760206 -1.6653497 -0.3300078 1.8340818 -2.391731 4.525589 3.9724665 -1.1060716 0.21476918 3.9418106 0.44058943 -3.14794 2.3720136 2.322784 -0.6503045 -0.7941424 -0.18741247 5.5439305 -0.21778503 -1.822325 -1.1372162 -0.4953594 2.0458746 3.5519502 -4.6343646 -1.0261389 1.2761202 -1.2877917 0.1634777 -0.9048344 -0.5411018 -3.6868074 1.6768439 0.62427855 -1.0867306 2.3725843 1.6750233 3.057714 -1.4030526 -3.2481859 0.46883026 -1.311143 -2.5833828 1.2397739 -1.7361816 4.4602175 2.4488041 -2.0985005 0.094646625 -0.99036044 3.6135213 0.60734063 1.4684327 -1.5206381 -1.1281015 4.814923 4.8007545 -4.3372965 -5.2640834 2.2319531 -0.72641087 -2.4508379 1.9666365 3.1175601 0.82345057 -1.6837357 0.7381455 1.6738406 2.877787 2.7780704 2.7999356 0.8606911 -2.056235 0.40889835 -0.1922719 1.8072351 0.9510435 0.9280527 -1.055505 -0.5058874 -0.18679574 1.2858953 2.246013 -1.2593609 -0.88327867 1.8009001 0.9246233 1.9320881 1.6139294 0.7974585 -0.13376544 0.84016174 0.6311136 1.7640439 1.7252893 -2.9437115 -0.6830873 1.3137108 -0.5221696 -0.67522603 0.48508045 -2.0429604 1.6365523 -4.591704 0.59923136 -0.99770844 1.5704858 -2.1978366 2.0601234 0.53669786 1.7984494 -2.5565119 -1.7487683 2.282898 0.8291596 1.3745722 -0.28279936 -1.2356014 -0.26293063 -0.5959872 1.2891812 1.4413935 -0.34733865 0.91947466 -1.1231842 -0.27446127 -1.7029678 -2.5094519 0.4922635 2.324076 1.3377416 -0.7741208 1.4712185 -1.0956825 -0.7315939 1.6518142 -0.40003094 0.31824815 0.71650124 0.70396 -1.6425564 -1.2428305 -0.030343514 0.30987647 1.4056911 2.1893382 0.8150943 3.107854 -1.2004386 0.28394243 -1.3655288 0.2567088 0.79633653 2.7961445 -0.7442104 0.16748093 0.073347285 0.521477 -1.2423633 -2.16718 0.7436515 0.2734754 2.4394007 3.746739 0.6083266 0.4041053 0.33126354 1.4516917 -0.32858118 4.4246607 -0.8567264 2.1261096 -3.163321 -1.711627 -3.4522784 -1.3978347 -0.18021628 1.4574046 1.0070453	N-hydroxy-L-isoleucine is an N-hydroxyamino acid that is derived from L-isoleucine. It is a hydroxy-L-isoleucine, a member of hydroxylamines and a N-hydroxy-alpha-amino-acid. It is a conjugate acid of a N-hydroxy-L-isoleucinate.
52921996	4.4270267 11.758279 0.29749274 -6.4892383 -4.8202734 -7.8860354 -7.854972 1.3579186 -11.415961 7.996073 14.051785 -7.012129 5.368132 5.1722317 3.5857265 -3.566057 7.084695 5.587036 -15.908796 5.41966 -1.7773852 -3.5579417 -0.60430956 -9.284974 -8.193564 5.223875 5.203545 14.086231 -5.851344 -6.8558025 -0.16426618 -5.55701 -5.179299 5.4883738 16.838516 9.612261 1.1910197 6.575666 -1.0293155 5.1288934 2.9317687 -7.940725 -1.9928677 -0.48896596 -9.130951 4.0635624 0.16181885 1.6709101 -3.9795847 3.52961 9.367702 7.0761795 6.9844575 6.398527 1.4159746 -4.617319 -2.577955 2.8528934 1.9296434 -6.3654017 1.126833 -10.404772 -0.6934935 12.111482 1.2295469 0.8333439 4.552882 0.847651 4.766248 -12.3658 7.328769 0.30939716 -5.969502 0.236272 -1.7181146 4.1398125 -6.2435503 9.597504 5.2414403 4.989881 -4.2882447 1.3301451 3.8373866 12.600783 2.339802 -3.2695124 -3.9629228 -1.8207645 11.64379 -8.407143 2.3357267 0.79662037 8.640551 -2.8132386 -2.3402765 1.9205078 -2.2693624 1.1317031 -1.8993299 2.900593 5.350919 -0.9353685 -6.676582 -3.5160394 -5.8532763 5.753409 -4.342417 3.1902423 4.5478525 6.0926967 -5.918693 -1.943457 -13.257662 -6.6292615 -1.7097766 1.7348634 -10.708015 9.76664 6.2600603 10.994436 13.842898 0.17203277 5.394349 2.9401562 10.53973 -19.408474 10.767961 14.841888 -8.202646 9.625066 10.335786 -6.488035 -5.022297 0.91497785 8.979605 -7.3460402 1.9957378 -0.5627695 13.040125 4.1657248 -1.5540081 0.34312826 4.268425 6.093875 9.0199375 -17.026247 -4.4672103 8.96925 -7.600019 -2.4657722 -2.4646974 -4.143746 -12.588034 4.0404596 -0.15128154 -0.49655342 -2.1098351 9.796704 14.293666 -3.8243873 -10.793362 8.722845 1.7877626 -5.4269843 9.449433 1.6266335 3.4445622 10.120743 -1.9808037 4.8836327 -2.82906 9.899347 -0.85165465 3.2031648 -2.0488253 3.8742673 13.141165 3.7033503 -6.108509 -4.8877926 1.1728425 2.085129 -8.561047 -0.40877908 7.711351 3.1914396 -5.77345 -2.9825816 4.669969 7.5353913 3.9217126 11.458635 2.6668985 -4.782577 5.4854136 7.751053 9.136442 3.0787337 7.0871534 2.2933326 2.921248 3.884518 1.6281537 -1.7648761 4.7416363 -4.3964987 1.279141 -7.851798 5.9709473 -4.3946342 -0.5846966 3.748195 7.9914207 -8.950787 5.191704 -4.0923915 2.8604946 -8.21089 6.2631845 -4.6526923 -3.5162966 10.103004 -5.260399 4.0734725 -15.985579 5.7754345 -9.882113 -0.07304627 -4.5320086 7.307549 6.4604397 2.6001616 1.0705768 -5.203018 5.107196 -3.2173455 7.8899317 -4.6179204 -9.849706 -10.730819 -4.803856 -1.3900597 1.813715 -4.4189487 1.0750982 6.28164 -6.0382447 0.011233274 -5.4380403 12.215599 10.415857 3.1881583 -0.5590189 3.6716964 4.2847695 -7.494977 11.846426 -0.55788356 -10.078559 -5.0874 6.3378553 -5.426114 -5.0791464 -4.263078 1.0661666 4.6065874 11.864034 -3.2196665 8.923932 -3.2933009 -4.6040335 -1.7177912 -1.8024018 2.1654894 -0.47278655 14.127276 0.20894867 4.124034 7.374363 -5.557591 -9.25022 9.376962 -3.7060118 5.0386057 8.468143 8.153719 -0.6245361 -3.575755 8.804433 8.428137 4.8509703 1.2973276 5.7431817 -3.2930253 2.0878015 -0.76338214 0.49766603 2.0368066 1.7867148 0.7534896	(4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 21S-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid.
5281857	-1.4815667 1.031634 -1.9086843 -4.9739094 -1.4524369 -4.085537 -3.42906 2.4850829 -2.9308367 3.9658108 5.4588 -5.0550013 4.1635323 6.0233665 5.2221627 -2.7309284 3.4945018 -0.056162007 -9.673541 -1.5471582 -0.54192096 -4.7714834 -0.96881855 -7.0399117 0.069646284 -1.8819586 1.3864524 9.698388 -2.9652853 -2.5534515 -0.9058393 -1.0148172 2.6338809 1.2708002 3.2185953 3.3262324 0.6861939 2.3284426 0.6479659 -1.585814 1.9675246 -0.7948111 0.7508157 -5.9221787 -2.8920796 0.0570957 3.608115 -0.587185 0.43536392 5.937451 5.308947 -1.5115529 4.509183 5.3446217 1.0450994 -0.0508722 -4.6956964 -3.4342887 -2.0045357 -3.3510685 0.46143103 -3.0115383 0.18690956 4.4253945 -2.6286557 1.1323962 1.4451932 -1.6551946 1.679192 2.5643463 3.7594638 1.9704561 -4.555567 1.2710156 -2.1127684 -1.4094155 -5.3069243 4.4772243 5.1131945 -0.037142724 -1.6488895 -1.2374322 -1.8344005 1.0368657 1.1708232 -0.7310047 0.672398 -2.9647534 6.040048 -1.4624654 -0.7850825 -1.6028677 3.8248444 0.5463546 1.029871 0.5024135 2.629047 0.7656045 -2.1222951 -1.2556213 1.2961107 -3.4886086 -6.527054 -2.945435 0.8293797 2.5752926 -0.80745363 -2.2291512 3.4658744 0.084445134 -2.6960132 -0.7749412 -5.6266775 -1.5199274 1.4037229 -4.216601 0.24753332 1.1597825 2.746242 7.876094 4.0188365 0.85683197 2.7030115 0.87177277 3.8257816 -8.329316 4.157576 6.0017147 -1.6022854 4.017324 3.6853058 -0.09864149 -7.6590557 1.695592 7.3453865 1.7940291 -1.9776307 0.14182803 9.682179 6.651025 -4.8698707 -0.6584066 -1.6687063 4.993124 6.489587 -13.052843 -1.4665079 0.23408261 -8.79958 1.7626406 1.0348854 -2.0806053 -12.309821 4.4271398 0.65419185 0.3885148 4.6577497 5.0363374 5.832558 -6.0368667 -6.8195415 1.2018741 -0.9545496 -5.665332 4.142293 -1.2924099 4.5119505 5.9685736 -3.5513353 -1.2858267 1.3159935 5.4359393 2.5690403 1.226486 -1.3953843 -2.3122787 6.5081196 4.430787 -4.618808 -1.3021098 3.0762043 -0.85319555 -7.2054777 -1.9422468 5.5652695 0.14615639 -5.1292872 0.99728173 -0.75757116 2.013369 2.771348 4.4975753 2.1080885 -1.2921039 -2.3286934 0.54906595 4.88406 -0.88852847 0.34259287 1.282392 1.2727661 -4.1784034 3.1459863 2.8354964 -1.3488456 -1.7560185 1.0273266 -3.2901504 3.6372035 0.8641938 -3.3936148 4.46574 0.38577208 -4.329828 3.5944026 -0.27914536 0.6877209 0.94249 2.9420195 -2.7379658 1.0333133 0.9771761 -5.367877 1.5131794 -7.766777 2.6456342 0.89253974 0.36514023 0.04470147 -0.8321863 2.2014344 4.294443 -0.84125626 -3.5151625 -0.049909167 0.719166 -0.63185567 -1.8341172 -1.7280382 -4.7597637 -0.122271955 0.18220809 -1.1069912 -1.8204962 -0.482842 0.9890193 0.9070161 -0.23631653 -2.580424 4.804999 1.2455906 2.9332936 0.81854355 0.9697893 -0.9531821 -2.5616486 2.7466772 -4.849877 -1.075959 -3.515208 -1.3564137 -6.738762 -4.9292164 1.7283672 -3.9400215 2.9199662 1.5914546 2.9663072 2.0859654 1.4212657 -0.81195825 -2.3848681 1.2748744 7.129874 3.2791686 0.8534738 1.5454725 3.7733293 2.841882 -0.3116966 -8.401309 1.748669 -5.109941 1.6707499 4.7832565 -3.0534887 1.5381061 -0.3502627 7.544626 3.963661 4.3684826 2.4405062 4.8774824 0.63705003 0.027306022 -4.3459787 2.4209828 0.4822051 2.2080073 2.1039834	Geranylhydroquinone is a polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group. It is a polyprenylhydroquinone and a terpenoid.
45266721	14.511263 24.428234 5.258698 -11.398688 1.8051828 -32.554546 -7.8926487 16.216944 8.814944 21.419992 21.057472 -21.274462 -5.0794606 16.965675 6.953512 -7.895973 14.368863 -5.3643928 -40.8546 18.219845 -29.440287 -27.87944 -26.634361 -17.92571 -26.845762 10.90227 7.526386 31.503008 -8.324771 -21.318478 0.39108303 0.0388138 -0.18997866 22.968727 31.812866 6.870949 0.5560859 22.375454 -7.177955 5.1404934 -20.651367 -0.038350806 5.5760913 -8.020167 -19.83166 -1.2917626 10.784321 0.50711554 -5.1358967 15.351309 27.27949 -6.75816 19.609606 6.9644437 23.208729 -0.3812249 3.0669723 5.356829 -10.794014 -12.436778 12.120153 -19.451414 7.325723 24.5872 -7.818911 -3.8375304 11.251984 8.225661 6.3297057 -4.4301434 -5.6869345 11.985473 -27.515253 8.082479 1.3337238 -3.8820636 -24.042494 15.067176 9.085742 10.042079 -12.5602865 -11.871998 -3.6804662 15.661917 4.728878 -11.477407 19.85054 4.643901 27.877779 -12.40083 0.74962515 -2.5429587 2.2190316 4.515904 -11.470912 6.414958 14.888884 0.41924733 0.8617174 -0.2590236 11.769063 1.8071108 -19.64165 -0.83886445 5.7479696 1.0179114 -9.134708 -7.7852936 0.5490216 30.080202 -28.156807 -3.4042573 -3.8441195 -2.3921885 23.776175 -8.193517 -3.5035634 1.3866619 21.549465 20.213766 23.41061 0.34911495 -30.850346 -2.2914402 17.606745 -34.332188 39.302032 20.908457 -9.376567 26.458559 16.85914 3.109383 -27.321732 21.871456 32.98704 2.9307096 14.2450485 3.0749364 34.387543 21.958797 -8.054816 -4.785797 5.4192133 19.834146 29.143148 -24.779655 -11.754675 32.164936 -27.275942 3.255007 12.79096 0.050299734 -29.720957 3.1207592 -0.30036807 1.33294 26.02065 24.975637 28.897797 -13.380478 -22.153425 3.282413 -26.841047 -15.300023 -4.195111 -14.536357 37.994644 14.917227 -26.122921 -5.1062665 5.3528466 17.33138 11.906065 -4.1988373 -2.461653 -11.16806 25.14687 22.134901 -2.3956168 -5.449953 -1.5089974 5.6067653 -13.716219 -1.6012843 15.41423 0.80268836 -2.4239585 -5.9620767 7.8421917 4.6440363 21.65561 20.538872 6.053737 -9.831529 -4.670123 8.239901 8.475656 -1.9435948 -0.16896176 3.33217 -4.2448936 -7.972244 17.661968 25.134672 7.800948 7.865345 6.6353703 -3.2408223 16.063698 20.187979 4.6099634 -0.13940087 -9.057751 -1.3889856 -2.0291333 15.632974 -2.4480946 4.6972423 12.114534 -1.972441 0.53106254 -16.481272 -11.730213 8.808573 -17.017458 -19.689886 -11.157087 1.6615677 0.6120483 5.115981 0.90081847 12.301549 -2.8604045 -4.5500665 4.107095 4.974349 24.0448 -4.106258 -2.6913383 -12.813339 0.29349574 -0.6934335 -4.816487 -4.445173 9.224959 -0.8618758 0.45468313 -2.6961856 -5.8877063 -8.210669 17.492542 8.585579 1.8309953 3.7876902 -1.5541898 17.01951 8.995342 -24.229294 -5.4355516 2.2151675 -7.1469355 -5.9665675 -5.6507797 -1.5457156 4.0727 -6.6810265 7.8933396 1.6435709 15.645839 -7.489942 -1.4071045 3.2582936 10.555319 2.9631748 33.266983 5.13255 -0.2177773 -16.721373 -1.1977494 -2.5150187 -3.3651552 -11.285309 -6.550798 1.1094713 15.036016 -18.218313 -13.10573 -10.716475 17.43165 -1.4725609 18.610315 -2.2594528 29.18921 -7.5405006 -1.8614614 -30.800928 -2.0417511 6.115084 9.015992 12.08626	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA.
73729049	-1.4437132 9.516381 -4.818903 -4.5478263 2.9810166 -6.675388 -18.57119 3.8204417 -5.1091504 3.0045722 7.901279 -8.391352 -0.7098619 14.645798 2.8275201 -2.3586109 7.1170993 4.037782 -15.331102 6.659164 -7.173395 2.4809315 -5.082675 -10.57972 -1.9517863 -1.8113786 -2.856761 10.887601 -4.542847 -5.5435367 0.08612044 0.31004763 4.9038124 6.412967 3.0015588 3.2792187 5.758239 3.7297692 1.0745102 -5.7649302 -4.6604013 0.3540201 3.0214508 -3.5449657 -4.968187 -4.4005375 11.491135 -7.7950635 -0.028733566 1.6228957 9.106828 -0.5716719 5.6890583 3.5065444 -5.9393187 -0.6560098 -4.631541 -5.9250507 -9.616979 -1.8360548 -0.79332393 -0.046230756 -1.5896795 7.0074005 -1.7430265 2.0308316 -3.0408537 0.76807743 -3.14954 6.7613215 -1.1143515 3.5866358 -3.4254847 -1.1068196 -4.7365685 0.30580437 -3.26188 10.752862 11.833469 12.249978 1.1907887 -5.8384027 3.640431 6.372491 -3.9420743 -2.998291 4.8792844 -2.4617913 14.354322 -6.1293745 -4.941904 -12.156071 -1.6483333 -0.2831721 -1.071573 3.9560704 -3.9916153 -0.82661015 -9.090051 3.3817637 -0.97529024 -5.737827 -7.864236 -3.0427825 6.0255795 2.9033184 3.202479 -4.4232693 -1.2704922 6.2091327 -3.1872246 -5.2244663 -6.215201 -7.2387304 13.416336 -9.090722 4.4096026 4.825878 4.9186525 9.465403 2.6535547 -5.3607965 -9.979401 0.25673318 12.840067 -8.890841 11.9944935 7.0627856 2.203931 2.9911609 6.6381946 -2.0760787 -14.438896 6.4475527 14.304224 4.4877424 -1.7789701 -7.5486574 2.8845909 8.832637 -2.272051 -0.68875825 4.467932 6.55751 11.235356 -7.401001 -7.4867644 7.6810417 -12.589382 1.6344713 13.181797 -6.02569 -12.683981 1.649639 -3.030222 -1.5152758 4.567271 1.9097309 1.6432686 -9.909651 -1.4422339 -1.9789194 -11.44454 -2.7040956 5.01554 -9.120025 18.249796 5.932248 -2.043331 -5.606964 -4.1726656 -4.924475 12.994362 -5.876332 7.1698003 -6.345069 3.2600532 -2.4758182 -9.262084 1.2064929 9.941603 -0.22279035 -3.4807758 -3.9692297 8.376343 -1.3893985 -8.558195 5.739855 -3.0529623 0.36306828 17.61538 -4.7008147 -2.500181 -4.7954626 -6.948524 -2.9099777 -0.518763 -2.745026 1.4272826 -1.5441658 8.773246 -11.773926 2.0299182 1.7984588 0.86616015 5.7574716 1.2067473 -3.8789754 9.68204 4.5081573 -0.8411854 12.162819 5.842151 6.8466134 9.860678 5.3646607 -0.9715629 4.24106 -5.999439 -1.4544635 7.592669 -19.778378 -8.574965 -8.743212 -10.5153265 -0.04543574 9.711466 -10.916039 2.7613943 -4.0541325 -2.7973986 10.940023 4.669903 -2.638659 -2.0697467 3.1927245 -2.7641613 2.40271 3.7961214 0.76724696 2.721727 -13.292023 -7.298064 0.6667478 -3.5119216 -3.0016415 8.215879 1.8949553 -8.475807 2.1620934 6.3938417 8.141113 11.702902 -2.2872603 -8.677782 0.9442409 7.362403 -10.234054 1.9382261 -12.2573595 -4.0988708 -2.0236154 -11.750603 6.3210096 -10.989043 -3.0617034 -5.1827536 2.0553412 2.6972892 8.238638 3.5025742 -3.529888 2.0138261 14.470435 19.470037 -10.596511 3.6803083 7.392906 -5.3651175 -2.6711032 -12.501366 -12.39092 -8.887807 8.934645 4.209906 -3.6495268 4.72064 -3.2158177 5.011488 -3.1797152 3.0063875 3.3193595 11.287277 -5.234998 4.2114363 -6.6245756 2.5281506 3.8135536 -0.96023256 4.808847	(R)-6-(4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl)nicotinonitrile is a member of the class of piperazines that is (R)-2-methylpiperazine in which the two amino hydrogens at positions 1 and 4 are replaced by 5-cyanopyridin-2-yl and 4-benzyl-7-chlorophthalazin-1-yl groups respectively. It has a role as an EC 4.1.2.27 (sphinganine-1-phosphate aldolase) inhibitor. It is a N-arylpiperazine, a member of phthalazines, an organochlorine compound and a cyanopyridine.
91825673	7.647368 23.323578 5.3737726 -9.854841 6.744697 -25.749882 -5.2410674 17.131699 1.5963995 16.844912 19.095968 -16.785395 1.8267088 8.748684 6.1605916 -10.375697 9.834861 3.9665394 -38.54379 13.906817 -19.744831 -18.127762 -18.335085 -22.626095 -18.375668 10.935728 4.8746104 24.577332 -10.353789 -17.24922 0.2039327 -2.6761858 2.6858468 18.916636 25.852407 11.560828 2.4695306 25.317913 -0.7059685 6.2472925 -11.219198 -5.0019174 -5.832448 -9.270335 -24.67797 1.8759944 6.507555 1.9595394 -3.4091024 12.481853 23.826298 2.3573728 16.737572 14.523634 19.475258 -9.934671 1.80834 -0.7880605 -7.2708864 -16.045198 4.4068546 -17.949839 10.564987 24.515842 -1.7365068 -0.44953886 5.7352085 0.64007187 8.672369 -0.20251188 2.1817234 6.3545113 -23.583454 11.457579 -1.4169484 4.6724973 -18.794006 14.236522 8.186268 6.8054953 -11.471118 -8.605251 0.6426433 14.733634 2.3071582 -2.5638168 12.575623 6.7640986 23.262064 -15.738409 -2.8050141 1.3926872 13.367109 1.8927188 -6.6125207 -1.9219322 14.504121 -2.0329773 9.143193 6.535115 12.573156 10.951735 -15.2073555 -2.230382 -5.8735695 1.7299082 2.101861 0.40158838 11.01245 26.300644 -20.599838 -1.4261689 -18.645975 -5.020006 12.482917 -2.2819648 -6.365698 5.515431 16.99986 19.817429 25.23077 0.29717827 -23.929209 0.24881306 15.320755 -32.92859 32.567627 22.547493 -6.072401 26.58626 19.922312 -4.3882546 -19.773258 20.671688 31.361696 -2.7577267 9.986678 1.3352497 34.341362 18.257122 -4.8489757 -4.406205 5.9778767 19.202728 32.28866 -32.58324 -9.935738 31.8889 -30.477596 3.6321144 15.628524 -0.8524807 -29.490211 6.3988905 -9.784228 7.469734 20.928478 26.35159 33.354954 -13.697825 -21.35981 4.310292 -24.274467 -13.451726 13.987142 -9.998517 31.251034 18.26579 -18.148354 2.2050643 8.720699 16.375156 11.595758 -4.7263374 0.32461601 -5.6063585 31.847326 11.037006 -8.420061 -8.998368 1.8781668 -1.1136361 -8.848198 -1.4470445 20.306442 4.663492 -3.5566428 -5.2502646 5.666321 3.1295123 15.671728 19.548758 2.5432963 -6.3475013 -3.4690785 10.3943615 5.2251673 0.011300445 1.2180932 -0.12034364 -9.8189335 -9.51137 14.331762 16.048018 4.31534 -1.0370294 2.5155818 -5.3147836 12.9840555 11.929649 1.2244818 6.2682643 4.297636 -3.603922 3.0492177 9.273374 -7.207876 5.5831895 17.901787 -4.3755794 -6.117069 -2.7495842 -11.601942 11.419622 -27.441067 -7.344695 -10.228931 1.1398555 -1.4747306 1.9886278 1.5695943 13.0393095 -8.489196 -8.073617 0.058235418 2.06393 24.42072 -5.369386 -7.2522044 -7.715031 3.7590544 -1.2173684 0.19176176 -6.462815 12.234693 1.2063714 1.3223709 -9.782061 -6.606648 6.680517 18.892769 7.13448 4.6438956 2.6050603 -0.16597196 5.0926285 10.251261 -24.137646 -10.580607 -6.159858 -1.4452748 -12.729186 -7.0845737 -4.7513394 8.9439335 -2.9000535 11.208326 -0.63386774 13.944568 -8.431386 -3.7137914 3.4476473 12.63739 -1.1023765 20.446371 14.588627 -5.124414 -13.428893 5.218261 -1.4813677 -2.8635361 -3.6199703 -10.251399 -0.0063480567 17.349785 -5.4683332 0.6319199 -9.144929 13.934355 0.48839787 17.604115 -2.9297714 17.813757 -5.976172 5.5269723 -18.508888 1.2695006 9.304322 7.5298963 9.115945	(6Z,11E)-octadecadienoyl-CoA is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,11E)-octadecadienoic acid. It is a conjugate acid of a (6Z,11E)-octadecadienoyl-CoA(4-).
134820091	-1.5326395 4.0028615 -1.6367987 -2.391677 1.7433498 -6.2900248 -5.2324533 1.5945883 -5.554351 2.8669105 5.0493693 -6.5563602 2.094858 6.5724764 3.9637954 1.0935581 3.6234508 2.6919208 -5.627725 4.2766533 -5.621471 -2.8998957 -2.0671525 -9.787964 0.7992523 1.961643 -0.7801984 7.2503076 -2.6964626 -1.2278044 -0.52667683 -1.8605402 4.1242805 2.185337 0.75113523 1.5334713 1.7146312 0.55387366 -0.5358458 -0.15681052 -3.309914 1.102751 3.4026341 -3.0394971 -0.45791444 -3.571934 7.0808163 -2.2248433 -0.68771243 5.1484313 5.044149 -0.5119041 2.0336683 3.0758786 -2.1873226 0.3034263 -3.5097094 -2.8959756 -3.97005 1.4050931 -3.8978167 0.045177244 -2.169534 3.6494293 0.7198598 -0.92291105 -2.055053 -0.16411082 -0.690853 1.1101445 -0.51480424 4.3877892 -1.6505519 -0.16677552 -0.8757471 -3.7735062 -4.822941 7.377266 6.264557 4.199777 2.451324 -4.231026 1.3282425 0.8664283 -0.47016603 -1.8028165 3.0495932 -2.454599 9.083045 -4.005227 0.7062313 -5.6430397 -1.0614902 0.8857165 -0.3987536 1.4830284 -1.4822074 -0.47672504 -6.9302363 -1.1762668 0.77280605 -5.5588574 -7.845833 -3.510426 8.767317 1.7448134 -0.32745415 -4.6013937 0.2449175 4.612952 -3.078932 -3.961679 -4.189198 -1.6241058 7.981929 -7.2816987 5.179886 -0.15545982 1.9990897 5.2849016 0.35532165 0.38318175 -7.2921963 -3.1712906 10.050462 -8.22023 5.528554 6.6328473 0.33964342 2.1810508 4.6417394 0.058916047 -7.9052362 2.1783748 7.4735103 4.2204623 0.09665358 -3.7143133 4.5454993 3.7991602 -2.919985 -0.8763201 2.1976895 5.9481583 8.924592 -5.6320662 -0.8705747 3.128407 -6.8934817 3.5943222 6.840002 -2.6232467 -11.039904 -0.270585 -3.067763 -0.13165069 6.4036417 0.7983732 1.3271326 -7.776122 -3.3056688 -0.72536933 -4.9529667 -1.8314801 4.0541105 -3.33875 11.844463 3.544393 -2.4326005 -4.0337963 -1.8982692 -0.8010129 7.4133635 -1.4624448 2.8109405 -3.8973792 2.4799068 1.7173487 -6.616044 3.0421073 6.11362 -0.8363024 -6.4705296 -2.0330982 6.345215 -2.8641224 -3.716629 1.6534954 -1.4908803 1.2184021 8.222354 -1.1463919 0.23898847 -2.1457613 -6.008251 1.0071069 3.986565 0.55970275 0.65519726 -0.5689745 1.4653742 -9.183162 3.43409 2.7918468 0.91134465 -0.6376856 -0.18364291 -0.7390594 2.0426297 3.8904839 0.07530807 5.708697 3.0997581 -0.5248519 6.3262453 2.7839494 -3.3564072 0.28434062 -1.8823184 -3.0385125 5.6645074 -10.55302 -6.6602793 -2.4581785 -8.355166 -1.0393116 6.047048 -2.9762387 -2.1488922 -2.8779707 0.5086362 7.071884 1.971437 -1.7183478 -2.5370834 1.3138402 -1.66452 2.6843612 1.3010663 -0.05199474 1.9373267 -5.9260097 -3.7244093 1.3170424 -0.82801324 -4.2132373 2.41971 1.3114 -3.8181465 3.25816 3.7838242 6.905626 1.4584057 1.1286709 -4.3058305 0.89689523 4.917606 -8.607383 -0.15095308 -5.669021 -3.5568817 -2.9828038 -6.934202 1.8549355 -10.0465975 -2.164288 -1.1983757 0.78709984 3.7276888 4.8440285 0.62473583 -1.376859 -1.5035527 8.551614 10.150006 -5.3836145 2.6127748 4.0972543 -1.5722392 -0.8736384 -8.372819 -8.911472 -7.026501 5.183325 5.2427826 -5.507974 2.4399414 -0.31353182 7.650246 -0.16825321 1.7002138 -2.015275 8.52349 -0.8541172 1.0539374 -5.3184304 3.862185 -3.407566 2.057599 3.6622634	(S,S)-2,5-di-(p-hydroxybenzyl)piperazine(1+) is an ammonium ion derivative resulting from the protonation of one of the amino groups of (S,S)-2,5-di-(p-hydroxybenzyl)piperazine. The major species at pH 7.3. It is a conjugate acid of a (S,S)-2,5-di-(p-hydroxybenzyl)piperazine.
2092	-0.49391297 5.9467077 -2.2777853 -3.939432 1.0906593 -5.421501 -8.998793 1.9499888 -3.388973 6.353471 9.3052 -9.397343 0.122907236 9.944888 5.24946 -2.5322082 4.486549 0.4650747 -13.213751 6.898697 -4.759019 -3.6657808 -3.5786006 -8.021027 -5.159946 2.704505 -1.3132355 10.406393 -1.0421196 -5.527216 4.8717465 0.4756988 1.7011266 9.546344 6.816468 2.9273558 -2.2568948 7.509179 1.7828165 -2.4905627 -2.9026773 2.2182062 -0.4597632 -3.9926481 -0.3860201 -4.400241 5.9351544 -5.478483 1.0992043 5.776097 6.261298 -3.5732703 4.6389713 4.5949836 1.6768714 0.74467343 0.009798032 -1.1060318 -4.8626447 -3.7843292 -2.7483733 -2.476751 -0.28471208 7.78347 -1.6581659 -3.473767 1.1291537 0.7670741 -0.2803671 2.2127385 0.031210154 -0.17341122 -5.008789 1.3790932 -2.4224834 -1.0382129 -5.6432786 10.338834 8.143543 6.739537 -4.7294993 -5.704631 -0.9812981 3.836991 2.8597832 -1.6445241 -0.6149136 -1.4659209 11.875494 -4.7094665 -3.2216082 -2.5931106 -0.5287094 0.9103625 0.23784414 2.0978267 0.2620071 -2.1881871 0.8229678 1.1484278 0.7758869 -7.309095 -6.867646 -1.8143537 2.3617334 3.1866672 0.61466146 -6.1497374 0.59319615 5.901766 -7.0858893 -1.1133144 -6.520597 -2.6799157 10.781156 -4.835558 1.2845472 3.7386055 2.8423457 7.918036 7.045187 -0.31347954 -6.838641 -0.25200757 9.415686 -11.63014 13.195391 5.418315 -4.0893655 6.638756 6.571117 0.1295703 -12.521184 6.2416315 11.796598 3.191172 1.8965786 -1.1932564 7.457305 6.676242 -4.504369 -2.902098 -1.5736198 5.372654 6.2798505 -6.7776346 -3.634636 6.941438 -9.279748 2.4396017 6.0957637 -1.4328347 -10.188243 3.2485096 -3.0113742 0.3797142 7.727738 1.9138877 6.288543 -8.325639 -6.497834 -2.3191514 -8.388758 -4.3534513 6.3404894 -6.3928137 11.592762 9.149454 -3.0162394 -0.3671983 0.8815621 -0.19469225 5.9557314 -1.1527511 3.246852 -3.4616022 4.464251 5.3068643 -6.9707446 -1.5103478 3.8270924 -0.5694832 -4.0908375 -1.1820674 7.3620186 -1.2627945 -3.498913 3.110499 0.5270067 1.7721742 8.063178 0.13634661 0.39086676 -0.36535525 -3.5412703 -0.32235187 1.1875751 -3.0311127 1.461236 -0.37596625 3.9083562 -4.6364474 3.81326 5.6092796 1.04477 0.41733608 0.4333459 0.73102343 3.951934 5.223841 -2.5175452 5.7081733 3.625391 0.9016502 6.1170387 4.6383295 -0.95958495 3.969083 -1.8151407 -0.7461644 4.2381997 -9.8571415 -6.5053973 -0.013877004 -7.7266765 -2.939399 4.646099 -3.9024003 -0.39721024 -2.251536 -0.81978226 6.144172 -1.5466278 -4.010965 0.45935506 5.553198 0.8461301 1.0000573 1.5675647 -0.51236516 2.311675 -5.476576 -3.286274 -0.4534973 -1.2184268 -1.0004458 5.0146422 -0.13445884 -3.6529903 1.4785967 4.764127 2.0324473 7.5500326 2.9390593 -3.3367667 1.544971 3.973431 -8.628622 0.3972391 -7.229763 -1.6500478 -4.0706315 -5.6832542 4.401219 -3.6634738 0.78287554 -2.2118208 2.0373318 3.45034 5.554607 -1.3350196 -1.251548 4.029409 5.797838 13.103175 -5.5274143 2.4184978 -0.010229357 0.5631528 -2.813344 -8.237684 -6.366312 -4.547659 5.5208683 5.138188 -4.5596237 3.6831346 -2.6451006 4.3412538 -2.706358 3.4025586 -0.7397845 8.4687605 -2.9286451 1.8377775 -9.11156 1.35711 1.240044 1.2031283 4.670249	Alfuzosin is a monocarboxylic acid amide, a tetrahydrofuranol and a member of quinazolines. It has a role as an antineoplastic agent, an antihypertensive agent and an alpha-adrenergic antagonist.
216866	2.3883023 4.6314874 -0.2404227 -2.1126246 -0.92944133 -3.6063197 -6.066368 0.9499591 -3.4537656 4.3350554 4.463042 -1.6390178 2.1199062 2.8166146 2.8075142 -1.1151158 4.0407534 0.15802643 -5.1449723 4.5352817 -3.6153948 -3.1251342 -2.9299521 -3.2517543 -1.867775 -0.93070567 -0.97347564 4.646396 -1.5683782 -5.6794004 -0.24239463 -2.0852304 0.06706545 3.981599 2.9715462 1.0296918 1.3997638 4.4445024 0.49761796 0.45795673 -3.4356596 3.8669667 5.5823064 -3.1326425 -0.6396226 -2.8705602 2.941632 -1.661562 -2.5134118 2.7642992 7.15056 -2.217154 2.2816007 1.1412816 -0.2327194 1.4173473 -0.84723544 -0.5075001 -3.858357 0.2902143 2.7232664 -1.7069825 -0.40392512 7.083424 -0.96645194 2.2097826 -1.5541817 0.5444357 -0.030643448 1.400465 -2.5156474 2.9578235 -4.101761 0.12699607 0.36663944 -0.6793318 -1.6590207 6.0582533 2.1352024 5.3121862 -0.74055094 -1.498856 1.0083777 4.215461 -0.24490654 -4.3478117 1.9618491 -3.0277352 8.083265 -0.995646 1.3846537 -2.354408 -1.4965616 3.6720452 0.057998024 2.764571 -0.7926045 -0.33040076 -3.978029 -0.67948306 -0.9537655 -3.314285 -3.6481209 -0.80117846 2.4059849 0.89538157 0.97247285 -6.675677 -1.5625108 3.769736 -1.3375098 -2.3592875 -3.3312998 -0.87454885 5.4091086 -2.927796 2.288339 1.3219608 2.171525 3.075689 0.5311791 -0.26040632 -3.4122016 -1.3852872 7.5249476 -7.430121 5.6378856 3.114662 2.0898018 4.392565 4.389244 1.5334457 -7.3806896 4.631921 5.8185935 3.1078293 -1.4593675 -1.4277452 3.0098627 4.231033 -1.2698929 0.5010793 -0.14930812 1.9602135 6.053026 -5.5528917 -2.3570483 2.6136448 -3.6820242 2.4399981 2.7593353 -2.4700422 -7.22306 2.6146605 -0.14040163 -0.1679699 2.8289592 1.7032037 3.5258307 -5.404391 -3.3840656 -1.3405647 -4.9190855 -2.0837953 1.1684781 -1.2289929 8.635143 4.3220015 -6.0764923 -1.8543055 0.8836848 2.0399373 3.169211 1.1825395 1.6501833 -2.405503 2.9949014 2.3552632 -4.9245687 -0.82788974 3.0259955 1.5730636 -4.3735814 0.30308637 4.128675 -0.20878649 -6.2254195 2.761331 -2.1283903 0.71871203 5.677677 0.76578444 -0.45708603 -2.4455712 -1.2613337 -2.2554483 5.1797743 0.45626524 0.4551521 1.7017621 1.0188671 -5.07055 2.2697136 4.757304 0.60013837 0.83643985 2.8387856 -0.48986417 3.1486568 5.0037403 -1.4427218 3.0037613 0.931188 -1.5037512 3.6705303 2.1103306 -3.5013354 -0.5577538 1.3880477 -1.043044 3.344979 -4.8431845 -3.5660627 -1.9739566 -5.907323 -1.6349757 1.4938769 -0.23540932 0.89574593 0.6077023 1.6938264 4.9799123 2.036468 -3.254831 -0.07108003 2.0462852 -0.55305374 0.24990122 -0.9624082 -3.0928383 0.03796575 -2.308898 -2.0543084 0.6545775 -3.6500003 -3.6387596 1.3756909 0.10007853 -5.102342 -0.37669966 1.229319 3.697979 3.1378136 -1.1891812 -0.20792471 1.8547889 3.2327976 -4.1204796 0.99056 -3.5669696 -3.7288322 0.37234855 -6.3577185 -0.74505115 -3.8538947 -2.9574568 -1.4991629 -0.66731167 2.6612499 2.4694366 1.6632086 -1.6939305 0.5563173 5.952773 6.077392 -4.1515474 0.75515616 3.2408404 -0.30147767 -1.1033539 -6.0609436 -5.0628614 -4.2993846 4.860652 3.1049342 -1.7791291 1.5762894 -0.8869891 2.6382856 0.5758688 3.3504307 0.42022508 7.5195017 -0.66538966 0.5286582 -5.885469 1.2968439 -1.3950791 -0.49999535 4.9010577	(1S,2R)-nortilidine is a ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate that is dextilidine in which one of the methyl groups attached to the nitrogen is replaced by hydrogen. Dextilidine is a prodrug for (1S,2R)-nortilidine, being metabolised to it by the liver. It has a role as a drug metabolite and an opioid analgesic. It is an enantiomer of a (1R,2S)-nortilidine.
84265	-2.3895342 2.4886894 1.700867 -0.5906222 -0.0023625605 -9.514417 1.3134193 -0.54397714 5.3919687 2.7285616 0.044023693 -2.6759644 -3.8791823 1.5769348 1.7820392 -0.81183213 2.502133 -4.858117 -10.427918 4.8454523 -2.566097 -8.169686 -5.5465636 -2.7391694 -3.1832795 0.80971575 2.0980332 2.7594514 0.70945317 -3.5183504 1.3592594 -1.2803358 1.7536124 4.4093666 7.0637226 1.1622903 -2.7481346 4.456415 1.9549507 0.73002183 -4.6878524 2.2942905 -0.3643144 0.65860283 -1.9662951 0.16636229 -0.11122847 3.7278514 -0.90777415 9.94839 3.6119754 -1.2976162 5.060277 1.2400864 7.182804 -0.19296952 -1.6094099 5.2080183 -1.198385 -1.5851555 2.9281983 -3.3652995 1.7466964 2.1160655 -3.6509116 0.7372731 2.8326657 1.9741075 -0.8317853 -3.2678456 1.1119375 2.388716 -5.8733845 1.1866963 -0.36260915 -3.2825036 -8.028542 4.3780723 0.18791515 0.6706107 -4.9575143 -4.032303 -3.3111255 1.6928003 2.8176367 -1.5967536 4.429572 1.1478668 4.1972995 -0.9861815 -0.78141093 0.21684913 0.014266908 3.0055494 -1.0227264 -1.3174759 4.6637764 1.4691535 -0.58434075 -1.7709284 4.6170754 -0.32373637 -6.895726 -0.58312505 4.204742 1.0869894 -1.5859481 1.4328375 1.0480648 2.7855954 -4.189216 2.3334074 1.1868681 -1.0031775 6.5419326 -5.0311384 -1.5089059 3.3078954 4.4046717 4.2637634 3.7981455 1.2547712 -4.969064 -2.0230083 3.5124776 -7.9077578 7.8615484 4.4502296 -5.6851735 4.479141 0.2947562 3.614016 -6.8846593 8.155451 9.656055 1.267853 1.9192863 -1.6563878 9.428379 6.465983 -3.209531 -0.21127847 1.8407278 2.7936306 10.38215 -4.4505105 -3.825292 7.8067193 -6.163229 0.55419904 3.5770495 1.5944557 -5.4567695 2.628224 0.85207987 1.5451367 8.926274 4.465225 9.803854 -2.483292 -9.127996 0.35831553 -4.734627 -1.0998756 2.7009873 -1.6020905 12.565234 4.0521545 -5.8620715 0.19058362 3.6916332 5.5950007 4.415475 -0.40456074 -1.5427148 -0.067981854 7.468899 7.326001 -1.851719 -1.1559808 -4.5075107 0.567471 -4.903655 0.5524086 0.44250944 -1.5339332 0.96305656 -3.5278084 1.716937 -0.13654959 4.11954 2.4463367 1.5896364 2.6099663 0.2421253 3.616305 1.4500419 1.1158648 1.2657068 0.91535807 -0.15384239 -1.1117673 2.369291 6.0205817 1.7050968 -0.44227517 0.109394096 0.24374545 0.4385858 3.2904398 1.2363856 -0.6580711 -2.7861624 -1.1031452 -2.0470529 4.1813874 -1.774997 0.012355588 2.7124288 -2.5320885 -0.5735134 0.62211823 -1.5692356 5.1180906 -2.1943421 -4.0964537 -4.1314845 1.9630651 1.1365546 2.5801098 -0.18465893 0.91251594 0.18407953 0.93850946 -1.1968142 0.6519165 3.9900708 -0.42307568 -6.366741 -2.901871 -1.4131756 -0.16962144 -0.7347397 -1.4497095 3.7643442 0.9442687 0.9230909 -2.7900863 -1.7846203 -0.81477374 2.1991014 1.9290851 -2.9875643 2.97576 2.6658106 3.4460008 0.5822683 -6.379128 -2.782978 1.5557723 -2.763258 -3.3750663 0.8067634 -0.47951442 0.47161424 -1.3486683 3.4577773 2.9963455 5.304738 -1.3097458 0.47261316 0.2440975 0.973322 1.1859845 6.674268 6.626561 -1.0051247 -2.9420033 3.5406322 3.4672468 -0.8880101 -0.38700777 1.8617934 0.12394549 4.763951 -4.486267 -2.4115255 -1.2294692 5.7545424 1.9977856 3.6668916 -3.606781 8.487306 -1.1437019 1.4510517 -8.292404 -1.0234802 -1.2513547 4.329809 2.3067553	N-acetyl-alpha-D-galactosamine is an N-acetyl-D-galactosamine having alpha-configuration at the anomeric centre. It has a role as an epitope. It derives from an alpha-D-galactosamine.
236666	5.987285 4.4699426 -2.4339468 -1.1350838 -3.0300584 -5.528142 -5.574413 -1.1594769 2.3427367 8.099908 6.1878753 -4.855745 -2.3775547 9.841192 2.6119258 0.58268636 10.544393 -1.5983735 -8.295852 5.540266 -5.7577863 -8.208765 -6.967803 0.9146502 -6.614343 1.6095036 0.063601315 12.697978 0.35283458 -5.127108 0.7851283 2.276464 -0.5866989 4.98699 8.835545 -1.0817556 -1.1617948 4.305076 -4.024465 -1.3846323 -4.5665226 2.9081643 10.4137125 -2.021704 0.1606233 -2.8751717 3.2999852 -2.7265384 -2.694913 4.8112197 5.727454 -4.014853 5.360735 -1.2329624 1.2912664 7.1874223 0.36937138 5.0325375 -2.1869934 0.13929087 7.502428 -5.491384 -3.3953445 7.2738967 -3.276107 -3.2048604 2.0804982 5.0643535 1.7074306 -3.2685678 -5.3542433 2.1008842 -4.358268 0.037399277 5.296143 -5.9430385 -1.4235222 7.855114 3.6458654 3.890173 -1.9835007 -2.340007 -1.5559688 7.0014315 2.326694 -7.344353 4.4782863 -4.2002163 9.448316 -4.8477864 5.4237423 -2.2557569 -2.9177833 1.4546299 -2.274733 4.677212 -1.9198759 0.8533805 -4.5125675 -2.2766964 -0.6571434 -8.622043 -8.082366 0.596575 7.3689013 4.138933 -6.11888 -7.863145 -5.7110486 7.3201056 -8.593072 1.8209827 6.370571 0.6310688 7.40602 -5.0100484 0.2017143 -1.2664396 4.9052877 6.0970354 2.8148367 1.9557716 -3.862336 -2.9222968 7.786435 -9.103346 7.9688816 3.5271502 -4.866677 8.328522 3.1138883 1.9865417 -7.7682385 1.4084066 8.025328 2.9693513 6.1886883 3.4431636 4.5799704 7.073345 -4.849772 0.18627664 0.9641479 3.963939 0.37902638 -2.0406127 -5.49447 4.119307 -3.4949245 0.078744486 -1.9926826 -2.729377 -4.9799805 1.8561083 3.181647 -2.0477586 4.729934 2.5518105 4.423544 -3.1268158 -5.319169 1.2383126 -6.5901937 -3.1492903 -9.1440325 -2.6669683 8.229662 1.2987685 -5.0692997 -3.3011713 -0.9320633 3.6269906 1.9721482 0.57392204 -1.3450115 -2.7571146 -0.62614465 6.2898154 -1.9487689 4.3738055 -1.4641256 6.1970835 -6.9750047 -1.1867976 5.1176515 -0.1439785 -3.0442758 0.3319689 2.4800234 2.853708 6.794984 5.121552 4.2605624 -5.572993 1.7644963 2.2570643 6.6211667 0.6765745 1.645738 3.2260551 3.4103808 -1.2106533 4.4792404 5.641434 4.9876328 6.0733476 2.546903 -0.92317486 1.1876509 5.4382315 -1.1112787 0.73433673 -4.096715 -5.4529347 2.6905546 2.381264 0.24413541 -3.6475484 -2.358154 -0.08227747 5.1189528 -7.198394 -2.6921165 -0.48652864 2.5995839 -6.3709583 -2.0251808 -0.30207187 0.8523972 4.4033895 -0.44985765 0.32954198 5.2170835 -1.0330794 0.34968865 3.3958023 2.8770711 1.2165436 -0.37026805 -8.248335 -5.108976 -2.1533484 -4.4244046 2.4564834 -5.9047604 -1.5722653 -0.35776433 4.7681074 -2.0159807 -5.2327704 1.7989836 1.5012453 -2.0962114 3.1301298 -0.12338622 7.225294 5.1717567 -2.7799766 1.0381968 1.2194562 -5.858698 1.955653 -4.5573516 0.77624196 -5.8478055 -5.0029 0.73328143 -3.5743384 4.046909 -0.26633245 -1.0606725 -1.1924415 -4.79734 5.2708197 7.509441 -1.868375 -1.5109658 -1.3333316 -1.7302055 -6.6744695 -8.062038 -4.6070776 0.8180265 2.4829628 0.11960301 -6.513322 -10.48551 -1.086942 8.878956 3.9859548 0.4928564 -2.0193028 11.303102 0.57303923 -2.8971639 -8.134959 3.239413 -3.3293183 1.148853 5.393681	Delta(1)-dihydrotestosterone is an anabolic steroid that differs from testosterone by having a 1,2-double bond instead of a 4,5-double bond in its A ring. A potent androgen with anabolic properties, it was legally sold as a prohormone in the U.S.A. until 2005, when it was reclassified as a Schedule III drug. It has a role as an anabolic agent. It is an anabolic androgenic steroid, a 17beta-hydroxy steroid and a 3-oxo-Delta(1) steroid.
7019934	-3.0088282 6.916717 -0.87235314 -8.083659 1.7280022 -10.712406 -6.935852 6.0897546 -7.775523 3.0932834 6.025936 -6.456498 2.3967059 1.898542 3.4879248 -5.31702 2.464617 1.3880444 -10.068463 5.2407513 -8.27088 -3.6029227 -0.4279916 -9.699522 1.3122241 0.8663392 1.3214556 7.396886 -4.935265 -9.100619 -3.0875533 -4.8108263 3.3370233 4.8724756 -1.4328198 6.8923645 3.122629 5.4616046 0.8014541 6.6934967 -5.1622796 2.3106854 3.066803 -4.2897534 -8.266404 -2.871495 7.5071115 -1.7977011 -4.177492 5.8333554 9.464813 2.7813027 3.8691983 5.472396 -0.22391456 -2.6742125 -1.1933674 -3.9530756 -5.0088487 -0.2397876 -0.1710341 -1.3564394 2.5063798 2.773481 -3.6185405 4.708 0.46198165 -0.0047057196 -0.078266434 2.5546741 0.53511083 6.6090837 -5.327021 2.5412636 -4.3418083 -1.116502 -4.980275 3.8373587 4.370904 8.835839 -1.3390093 -5.920771 -0.01749558 2.1606066 -0.04024148 -2.4044485 1.6222005 -0.07178226 8.495344 -1.8337398 -0.97536373 -5.415495 -1.0615357 4.678417 1.508755 1.1130466 0.3129555 -0.89297056 -9.921684 1.081763 -3.051299 -1.2837117 -6.223221 -5.0079365 1.6299378 -0.29414445 -0.83957773 -6.466235 2.369211 4.550625 -5.809571 -5.9964542 -7.850852 -1.4503382 5.1473465 -4.214908 5.491687 4.0746546 0.49901676 8.210261 2.2168777 -2.07542 -6.2802157 -1.926542 11.422603 -9.528474 6.969258 11.510546 1.037405 1.7849618 10.443142 1.0060127 -9.146973 4.064088 7.75237 1.8556783 -5.3391023 -7.3188457 6.423315 3.9394493 -2.2184355 -1.1170552 1.4419948 7.6770277 14.572513 -11.813802 -2.111455 3.2734277 -9.563753 2.4720976 12.194864 -7.490312 -13.886207 3.1749828 -3.2296097 -0.39363754 5.754489 1.4908156 5.845361 -9.788612 -7.2237425 -1.2528515 -6.310566 -5.948364 7.165263 -5.7854824 14.513801 5.4207525 -5.9005847 -2.9937294 -1.352038 -0.4088986 6.624696 0.23079878 4.125367 -6.252926 11.035341 3.2228067 -13.056474 -6.8811464 12.863304 -1.5727663 -8.083011 2.9691381 7.708889 4.2494445 -9.755892 3.8570561 -2.534527 3.7277274 12.083503 0.51698476 -0.005320456 -5.48708 -7.3620057 -2.3723276 5.399828 3.8250728 0.08362818 -2.8599694 -2.6372674 -12.620489 2.9785492 5.436915 -0.9763654 -0.74290717 3.8353484 -0.1067333 8.366803 5.7288857 -0.50332266 8.647662 2.52122 0.024590664 7.7168255 2.1039166 -9.290551 1.7706728 2.255947 -2.8888638 3.198039 -5.077497 -10.440546 -1.4977398 -12.083617 3.1654797 6.324706 0.76803356 -2.805913 -0.81349903 1.3792565 9.938072 -2.29055 -5.1033473 -2.3291328 1.597368 0.2103137 0.8658099 0.9851898 -0.35503504 2.1199098 -4.21743 -3.8236551 -1.0927366 0.11028273 -5.0007057 3.7923226 -1.2912017 -8.203309 5.1427517 6.094033 8.30318 3.6468759 -0.78111756 -6.77755 -0.09832833 9.546442 -4.3140182 0.51469946 -8.751444 -0.5717925 -6.453349 -5.81679 3.8132427 -5.9592752 -1.1354322 -1.6136541 1.8916059 4.2465863 1.8429191 0.3618687 -1.1494242 4.702358 11.203391 12.742679 -4.1092253 1.3413948 6.320447 -0.9876501 -0.8515831 -10.502358 -6.7986426 -3.8526986 8.109797 7.1523275 -1.8122241 5.849101 -1.0743053 7.646558 -1.5996343 8.527806 0.21940255 8.403244 -3.280264 1.5937054 -6.5611625 3.187264 0.26867792 3.9076166 5.932815	N-glutaryl-L-phenylalanine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of N-glutaryl-L-phenylalanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a L-phenylalanine derivative.
71581256	11.919113 27.414097 8.349332 -12.989274 4.0915837 -28.708942 -11.10318 15.573591 -6.644554 21.767004 32.295998 -18.926199 3.9840713 8.977981 8.3419695 -13.831197 11.632257 6.583971 -41.66938 14.426463 -20.018194 -18.828354 -16.749092 -24.47444 -22.1673 13.4458065 6.620788 28.978458 -12.62049 -20.897484 -1.4662912 -9.482044 -2.8606489 18.196999 33.529434 16.349257 4.5086403 28.226358 0.036687538 11.626903 -10.29753 -11.606286 -6.2431555 -9.211926 -25.220417 5.1842256 8.424393 0.85738754 -8.301826 11.3106575 31.901354 5.7981257 21.807547 16.645094 20.956692 -11.472211 0.24964705 -0.7466143 -8.391359 -15.853126 6.4553075 -21.409086 6.5602837 24.935093 0.24557397 0.5188266 10.248438 1.908639 10.841218 -11.079903 6.3871245 4.4219894 -22.529783 8.062722 -2.5589483 6.770034 -22.166838 16.264925 11.551901 8.628718 -11.706749 -9.647778 1.9133273 19.906027 5.713559 -3.0315711 9.300148 7.139604 25.989187 -18.438307 -1.5750918 2.6850123 16.2631 -0.4027929 -11.552655 -0.88067925 13.762137 -0.7672133 6.5392184 7.730237 13.97904 9.034786 -16.145868 -2.5607479 -12.306864 2.958589 -0.17284052 -1.9392533 13.782989 29.301472 -23.032438 -3.8478868 -24.874506 -8.130208 13.881687 4.2303133 -12.553287 9.272393 20.662628 22.160345 35.265865 -3.8340545 -18.191574 0.159611 23.490797 -44.540436 38.601868 30.835451 -8.416607 33.13305 23.07856 -9.889892 -21.72953 20.86916 33.090496 -3.0623279 12.348382 -1.2326616 37.305332 20.708565 -2.4706895 -6.4056787 7.952234 21.137995 34.802826 -37.945854 -7.855819 36.45914 -29.384855 0.5743566 13.005055 -0.7970514 -32.690517 2.9856002 -8.242031 6.601463 15.7676 28.353037 37.111332 -14.632661 -24.594158 10.1158695 -20.303617 -15.728975 20.46964 -10.178131 26.530165 23.309044 -21.595654 5.1204863 6.033102 19.060526 10.710151 -2.341543 2.281016 -3.4598165 35.3476 11.967341 -5.680504 -9.892298 2.309888 3.2516348 -11.6125145 -4.0639744 19.688793 2.245995 -8.2737665 -5.1128416 7.910152 7.105833 15.990649 23.512453 4.136362 -4.804204 -4.368624 11.328643 10.519198 1.0262914 3.7831795 1.498266 -9.041623 -8.383753 13.246801 15.503712 7.551337 -2.1795802 3.7108624 -9.335105 16.310324 9.296233 -2.4164572 6.068709 9.610706 -7.3957043 4.1558046 6.06134 -1.0726385 -2.7900689 18.546766 -5.1647234 -6.8363214 4.904166 -16.328045 10.3126955 -33.744534 -3.3281686 -13.494362 -3.1902978 -4.6513076 3.4382954 5.5905495 14.608981 -6.3092165 -13.40722 5.4829698 2.3373387 29.38536 -8.8284025 -11.937631 -12.186394 4.87016 -1.4235891 0.105432004 -9.626516 11.082935 4.6229076 -0.039147824 -4.6254635 -7.780233 14.372149 24.333506 10.390209 4.23402 1.2724491 2.846117 1.2494702 16.296413 -20.382195 -15.41356 -11.8189335 5.198328 -13.6832905 -7.421305 -8.277554 9.143246 -1.6301218 13.851325 -0.59880286 19.3085 -9.152789 -6.5932555 4.5679297 14.110928 2.7463198 18.008116 19.5832 -1.2139754 -9.887999 9.6661415 -2.0586772 -5.587846 1.9647657 -13.037779 3.5952375 20.57624 2.1011922 2.03016 -14.251834 14.966232 3.5622609 20.925663 2.535064 18.920963 -7.233915 9.845546 -16.124134 0.121857785 10.372994 5.7344165 9.052354	(8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA.
72193741	2.9322934 14.126797 -5.4409986 -4.536606 -3.557202 -5.81232 -13.369432 5.0826435 1.095675 4.245183 12.795855 -13.624161 -2.043927 19.670525 2.3891072 -5.869937 2.5961316 0.92325974 -18.087044 5.5563765 -6.6715693 -6.6075125 -9.019364 -5.3133554 -6.9214563 3.4775732 -1.1468755 7.5638084 -0.65776056 -8.620997 4.2657037 -2.7352762 3.6868036 11.4292145 8.236413 5.237334 1.2196767 3.1402693 -2.485465 -4.295867 -3.8990252 1.1506007 1.1539856 -4.1168866 -4.663403 1.6646956 9.816862 -2.3144486 -1.9273106 4.5345283 10.617097 -3.3535607 5.1347938 8.713891 2.3036425 -0.5721148 -1.4426526 -2.9447489 -6.7955437 -0.6101351 0.9013365 -5.8769536 0.37347686 5.658955 -3.96839 -4.545355 4.457508 6.431986 -2.5419478 -0.44196698 3.7854621 -0.030632898 -4.767126 -4.2085657 -3.3310516 1.6346209 -5.730655 6.700504 10.239012 6.210251 -1.9321809 -8.142348 5.3469644 3.7124643 -4.2266436 -1.9376477 4.8291106 2.275099 9.244313 -6.788865 -3.859231 -6.079211 0.9402577 -3.579643 -3.485307 6.628832 2.761631 -0.12137541 -3.1331635 2.7097263 1.9603095 -7.276463 -12.466263 -3.5003524 7.689485 -0.7866227 1.0536356 3.7966504 -0.088083714 3.1361527 -4.4828644 -2.918532 -2.9605987 -5.663051 15.189819 -5.6407886 -0.870297 0.9034082 9.135816 9.609652 7.5886273 -0.17319542 -12.9191885 -2.4286537 9.00217 -8.972999 13.179344 8.356856 -2.9292903 4.8585863 2.8897436 3.961904 -13.705233 1.1973898 17.69583 2.133843 6.405485 -0.5432952 11.399933 10.32176 -0.19375953 -5.36746 -1.4650261 8.654415 9.231634 -4.3654566 -4.469558 10.058586 -9.463691 -2.5223072 6.4151635 1.2030907 -18.05161 0.46207565 0.40650102 -2.2055786 8.874676 5.4451613 0.6919956 -8.2111 -3.013291 -1.8276616 -10.38591 -3.2197773 8.010508 -8.222665 13.188234 4.166955 -2.583089 -0.44430304 -0.40583736 -2.0433235 9.185542 -6.6156487 -0.6952326 -1.7731808 8.2261505 5.057803 1.5989001 3.1999607 -0.5659639 -1.4906319 -5.3150444 -0.35938984 3.163499 -1.8100926 -0.80836505 3.9097831 3.7613735 -0.5849432 8.385206 0.56567776 -4.5441175 -0.70558786 -4.7230234 0.67268795 -2.5233684 -5.226986 0.91373736 -2.1393285 4.6746993 -2.7297614 -0.16592559 6.854227 2.69202 2.6242557 0.64454323 -5.750025 9.145998 1.8336207 2.7324252 6.367532 3.6807845 7.394017 2.8399854 4.552591 1.4905723 7.361428 -1.3872015 -3.658398 2.3346808 -17.569214 -6.8800926 -0.32150614 -9.644794 -3.2141314 5.8625736 -9.731522 0.10407134 -4.0768566 -0.6620321 7.378056 2.7868514 -0.21980411 1.3146547 -2.6902483 1.2423211 3.741747 1.9509444 -1.4592746 3.6636226 -13.46595 -9.57454 -1.5062584 4.452989 -1.7269624 6.536477 3.3377354 -4.6786957 0.4691398 8.78532 4.6297417 8.127047 6.5326734 -2.5220888 0.57399905 4.9035363 -6.1868777 -2.6524734 -8.238272 1.6660013 -3.4924083 -6.8459353 7.407567 -7.9256806 1.164787 -1.4659127 -0.37543172 4.062256 3.6694953 3.878672 0.035750948 0.3620598 5.8313627 16.416176 -0.2710151 8.859704 1.4264727 -1.8947636 1.1382982 -2.4874945 -6.5273247 -1.5620475 7.2697835 8.119836 -4.613237 -5.4615326 -1.3371191 5.5494404 0.018252745 1.6381441 -0.7520455 12.119451 -10.390392 2.1366005 -9.183358 -1.315083 1.3680494 0.86604834 1.3483843	Riboflavin cyclic 4',5'-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and imido groups of riboflavin cyclic-4',5'-phosphate; major species at pH 7.3. It is a conjugate base of a riboflavin cyclic 4',5'-phosphate.
126456473	5.277031 11.653984 1.3078468 -6.964125 -5.2424617 -8.07072 -8.198533 1.4829161 -11.481539 8.318939 14.713025 -6.46734 5.311024 4.702982 2.9595833 -4.1935587 6.4168353 5.5467997 -15.191463 5.003864 -2.777906 -3.8497148 -1.3075262 -9.322503 -8.202662 5.7468605 5.6428742 14.180224 -5.4787197 -7.0616617 -0.7508776 -6.8212657 -5.4876227 5.208543 17.128897 8.920459 1.4555299 6.612244 -1.2811438 5.8657055 2.8929195 -8.944038 -1.5882906 -0.2606962 -8.705745 4.418238 0.11295308 1.2508485 -4.3542805 2.9050388 10.190817 6.782385 7.4953732 6.499646 1.8379759 -4.588852 -1.9001193 2.2094197 1.3065742 -5.818429 1.2604723 -9.8341675 -1.377171 11.338701 1.824457 0.7933507 4.6836433 0.42500126 5.0627117 -12.8637705 7.3462276 0.3156572 -6.3237658 -0.45606017 -2.6826394 4.369872 -6.180227 8.991853 4.7951097 4.8228936 -4.2403884 0.8153323 3.5712066 11.873029 2.2827911 -2.92995 -3.8952653 -1.1945057 10.685258 -7.8732944 2.1378696 1.281167 8.041682 -3.084382 -3.1262853 2.1792197 -1.9690558 1.4419823 -1.8253804 2.8957055 5.7253895 -1.0536656 -6.4275208 -3.5656 -6.5834537 5.534068 -3.7949526 2.3645387 4.88615 6.021952 -6.138246 -2.0225735 -13.3931875 -6.1224604 -1.046714 2.0583475 -10.310902 8.65134 6.7242875 10.595292 14.977244 -0.70630175 5.4801564 2.7921467 10.24947 -19.604578 10.643633 14.916671 -7.568686 9.579377 10.558058 -7.0625267 -4.9807725 0.86083275 8.619753 -6.995895 2.3953643 -1.1895599 12.797055 3.866373 -1.2341826 0.2673996 4.2246313 6.4651117 8.914359 -16.542099 -3.4929447 8.926552 -6.924105 -2.6034718 -2.6802938 -3.5064957 -12.503009 3.1949608 -0.11673201 -0.79118836 -2.2532775 9.28335 13.681729 -3.5343702 -10.89196 9.130029 1.9614444 -5.919795 9.7013645 0.9176334 2.3044322 9.996673 -2.166591 5.2878184 -3.0680523 9.837884 -1.291737 3.2632139 -1.6824095 3.5167422 12.327838 3.5418599 -5.1411037 -5.416434 1.7830572 2.811552 -8.078977 -0.4082799 7.0565376 2.3542285 -5.758757 -2.3441038 4.6102247 7.9186554 3.8900635 12.0253935 2.2215345 -4.280786 4.478342 7.7119946 8.718631 3.12966 6.574914 2.0227764 2.6613996 3.6323562 1.9871229 -1.4546584 4.8835597 -4.3794518 1.3013606 -7.4917297 5.9757338 -4.20553 -1.2486002 3.0225337 7.7412677 -8.609871 4.792654 -4.3356752 2.7685692 -8.527784 5.5558686 -4.1187344 -3.0567951 9.521361 -5.1202497 3.7407978 -16.104925 5.3485384 -9.072472 -0.89706564 -4.8571496 6.854396 6.059 2.6982036 0.99072915 -5.259447 5.856202 -3.4293427 8.283934 -5.3326097 -9.002924 -10.206769 -3.8983476 -1.3645691 1.7790147 -5.1451497 1.5462081 6.5804067 -6.04632 0.9323211 -5.1361775 12.305545 10.472315 3.457143 -0.28870803 3.8134487 4.193426 -7.1824646 11.803511 -0.58106816 -9.788884 -5.3743086 6.956331 -5.1923695 -4.4831915 -4.376882 1.2814418 5.0383105 11.053307 -2.8757417 9.34467 -3.1810124 -4.7126327 -1.5333076 -0.92897224 2.7378142 -0.35215086 13.712876 1.6930448 4.2051077 7.019181 -5.5472784 -8.998416 9.05595 -4.8207407 4.5622773 8.886934 8.419543 -0.3265184 -3.9057448 8.328956 8.184414 5.686099 2.4989352 5.541833 -3.3191051 2.0873923 -0.6511249 0.094205245 2.4025955 1.85326 0.46301827	(4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoate is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoate.
10042663	4.507137 7.7256956 1.0878918 -6.1122136 -1.5587989 -7.5562153 -4.9144583 2.473947 -9.089641 7.002819 11.510799 -7.8413672 4.5802565 3.1634614 2.2045956 -4.5327744 5.015848 5.1888976 -12.465457 3.9842722 -2.746904 -3.2329764 -0.7126223 -10.031843 -5.296492 5.723736 3.8001041 12.844077 -6.1258535 -6.4896717 -1.6604779 -4.734538 -3.2636018 5.7429857 12.468863 8.060196 -0.73709893 8.485799 -0.0671988 5.9967737 1.1016325 -7.8001895 -0.95554554 -1.1861333 -8.810473 2.885884 -0.8442992 1.4087243 -2.7281318 3.197855 7.193648 5.578593 5.774683 6.080183 2.0087683 -4.7740226 -1.7315794 0.9285457 1.7201731 -4.9164076 0.562736 -9.473206 -0.7354711 11.432313 2.6910987 0.17616236 2.0096176 0.16053905 5.424297 -9.46588 5.6739254 -1.0069281 -5.818984 2.4157054 -1.3638477 2.1836278 -5.3732095 8.383052 3.1170635 3.8992507 -4.5521855 -0.51743424 1.826509 10.932114 2.125442 -1.8389566 -2.5400243 0.15830009 10.09111 -6.605894 2.8908212 3.4245403 7.629385 -2.0163326 -1.7004833 0.07498136 -0.8678157 -0.11853407 1.2147002 3.306359 4.1253843 1.384805 -6.049857 -2.3469634 -6.7904673 6.5862465 -2.2734299 1.0732051 4.36341 8.069258 -6.1046786 0.68144923 -11.22671 -4.896296 -1.414534 1.5837264 -6.763817 6.939609 5.9254675 9.762156 13.4782295 0.88945645 2.245557 1.0019343 8.057019 -18.04045 9.060628 12.157854 -5.1471477 8.663942 9.61619 -6.496685 -4.3456697 2.5169764 7.8384 -5.4654202 2.3618987 1.3222277 12.739658 3.6141162 -3.941423 0.7497256 4.1422863 5.4637637 9.330562 -14.784789 -4.8854184 8.640636 -6.742565 -0.73527807 -0.8501194 -1.9819499 -9.578572 2.8512545 -1.4078643 1.4084245 0.3225374 9.49669 14.362138 -2.0409217 -11.219641 6.48422 -0.9325022 -5.542142 8.20223 0.4429904 4.19155 10.213362 -3.8255591 5.320236 0.40407416 9.094106 -1.5097615 3.6800516 -1.9820076 2.7992575 13.897417 4.0651712 -7.598689 -6.323629 2.236021 1.8107748 -7.0850983 -0.4001456 7.360149 4.0234466 -5.5068336 -1.9062018 4.5263615 7.113097 3.8232722 11.638717 1.6229806 -3.3813298 2.5912664 6.444326 7.3816586 4.0616984 6.869021 1.7209133 -0.78198564 2.0723186 2.3782077 0.43924016 3.9981039 -5.00462 1.0951189 -5.110658 3.6937244 -2.2620034 -2.964855 2.8858125 6.1283927 -9.706158 4.3260984 -3.8473797 -0.3103341 -6.803405 6.8064713 -4.0699496 -3.4568262 9.343804 -5.3825636 4.6280894 -15.548534 4.08695 -8.225556 0.48988205 -4.5574613 6.132534 5.2662444 2.148515 -0.883682 -5.353788 3.0729916 -1.038839 9.133571 -3.6304936 -8.324361 -7.402378 -2.9507992 -1.5299914 1.2914721 -3.1097767 0.16401348 4.765999 -2.177143 -0.97214437 -4.5965066 9.614709 8.689978 2.029991 -1.4910166 2.086726 3.6747117 -5.1915455 9.758863 -1.9178406 -8.857034 -4.8308578 4.749732 -6.263972 -3.208852 -3.5483425 3.1059582 2.9311817 8.422622 -3.8586082 8.244048 -3.1381886 -5.5325274 -2.0706127 1.0462666 2.8911088 -0.6846317 12.070369 -1.055377 2.0950792 6.39113 -5.1648355 -7.882147 5.985169 -3.7356062 1.4610566 7.9139304 6.522126 0.9165798 -3.450498 8.006752 6.403327 5.9736795 1.875769 5.3265557 -1.4377383 2.462513 -2.3802426 1.9346087 1.5841895 3.5862885 2.6969612	15(R)-HPETE is a HPETE that is (5Z,8Z,11Z,13E,15R)-icosa-5,8,11,13-tetraenoic acid with the hydroperoxy group located at position 15 (the R-enantiomer). It is a conjugate acid of a 15(R)-HPETE(1-). It is an enantiomer of a 15(S)-HPETE.
65545	4.704492 5.6026845 -3.0650303 -0.5613874 -3.6747966 -6.16835 -5.226838 -1.5900004 3.136345 7.5901823 6.52984 -5.534375 -1.4731866 12.092293 3.022998 2.1557665 9.951324 -2.3684404 -10.240274 6.683308 -5.750548 -9.023503 -7.9685764 0.387078 -8.030698 2.1701074 -0.7021066 12.9079485 0.7195491 -5.0558863 0.52217966 1.8096763 0.17533657 5.240123 9.799276 0.14340764 -1.5476692 3.6254175 -3.5383792 -0.35836807 -6.252193 2.4241393 9.330887 -1.6393282 0.20714292 -2.6968877 3.067544 -2.742676 -2.6550527 5.4713798 4.6711364 -5.081268 4.761605 -1.5654712 2.9808993 6.359186 -0.7149532 5.789742 -2.2164817 0.6666133 5.438189 -4.8048787 -3.9683611 7.8059616 -3.2930837 -2.4256203 2.0047154 5.5789666 1.2445669 -4.5360575 -3.72511 1.976691 -4.4327483 -0.23025812 5.84333 -5.5959435 -2.9214869 9.339179 4.3224072 4.140777 -2.6261115 -3.3484712 -0.9689522 6.4077783 1.6981852 -6.227392 4.7398076 -3.6957757 11.740314 -5.2297845 4.3417506 -1.9650174 -3.3602915 1.8959293 -2.933724 5.2105794 -0.33755603 0.58872664 -3.3741887 -2.7354882 0.3114668 -9.370347 -8.524063 -0.17659226 7.188064 3.7235675 -5.8911157 -7.8233595 -5.254261 7.2180686 -9.180368 2.2740717 5.8483644 -0.45990348 7.8375044 -5.1660795 -1.1629869 -1.3547418 5.1851354 5.7578464 2.8395088 2.620826 -5.2259164 -4.1096063 7.585259 -10.012489 8.403084 4.2256336 -5.0667458 8.597683 2.2924395 2.810535 -8.793401 1.5404284 8.655095 4.0626388 6.0900083 2.819519 6.709848 8.242151 -5.3631167 1.3959703 0.8689069 4.4613743 1.0997972 -2.5194628 -6.1551614 4.7366405 -3.7624485 0.015883729 -1.8672726 -1.7021081 -6.5589457 0.94839936 3.0344672 -1.3867636 7.2024083 3.3034065 5.0624604 -3.8000424 -5.440545 2.4419322 -7.5223517 -2.6114347 -9.316727 -2.2132838 8.607695 1.5999231 -5.39261 -2.9993258 0.26096806 3.5100083 1.7250555 1.185628 -1.5960286 -2.7999694 0.028357197 6.780287 -1.4234021 5.0701694 -3.223872 5.2760854 -8.6882515 -0.9666219 4.7465577 -0.79980356 -2.200516 -0.08616671 1.3078734 1.4084682 7.387431 5.4740825 5.7127995 -5.375435 1.6216737 2.4202902 6.5811706 -0.6356368 0.8009395 2.3026223 4.038849 -0.6663679 5.556583 5.7560344 5.554202 6.1031294 2.5762055 -1.2934918 1.3293164 5.4649873 0.17365594 0.05677341 -4.481431 -4.5845933 2.346229 2.6317391 0.7980636 -3.3152852 -1.6730611 0.7095681 4.8653927 -7.2201014 -3.1208045 1.1689802 1.2795304 -7.5966115 -1.7933644 0.33309737 1.5888084 2.001258 0.6330552 -0.717631 5.3669395 -0.89092463 0.5348306 3.117872 3.8852534 0.44554394 -1.023253 -7.9810276 -6.010204 -2.4186993 -4.964155 3.0970373 -4.3657093 -1.9486977 0.63407266 4.4903874 -1.064919 -4.895394 2.3747385 1.2615093 -3.0077045 2.4978325 0.27495795 6.850033 4.5874896 -3.6216388 1.7271276 1.9631401 -7.2807665 1.6965904 -4.2110033 1.2165424 -5.946937 -5.0426254 1.7113017 -2.5874844 4.211842 -0.53707194 -0.85096514 0.072197884 -3.9415648 6.469226 7.6895823 -0.29355314 -1.0224527 -1.9105296 -1.5579516 -6.1977396 -7.655158 -5.172827 0.9109147 2.01438 0.4767125 -7.763611 -10.148029 -1.3555568 7.977467 3.5113711 -0.55148125 -2.8223984 11.49279 1.5373425 -2.866981 -8.974327 2.5521095 -3.1375554 1.3047694 4.0220428	16alpha-hydroxytestosterone is a C19-steroid that is testosterone in which the hydrogen at the 16alpha position has been replaced by a hydroxy group. It has a role as an androgen. It is a 3-oxo-Delta(4) steroid, a 16alpha-hydroxy steroid, a 17beta-hydroxy steroid, a C19-steroid, an androstanoid, a diol and a secondary alcohol. It derives from a testosterone.
45266680	2.8891602 5.3786383 2.0284336 -2.1535845 -2.0563354 -6.8930206 -0.25213882 3.7816172 0.22441664 2.7868185 4.1689496 -2.4969108 -0.275115 -1.437301 -1.1251369 -3.0663102 -0.60459507 0.19422878 -5.309809 2.5384305 -5.319641 -5.6031675 -3.5069714 -3.300976 -4.3801174 1.3920667 1.7695448 2.6607175 -2.9536283 -3.641213 -2.43428 -3.0995111 -0.17217577 2.3456945 3.4844806 2.8671927 0.4654682 3.2716765 -0.72019494 3.9662566 -3.4214802 0.21317221 -0.69816655 -1.9573959 -3.1546228 2.4584508 1.8175026 -0.25626138 -2.9603066 -0.35214943 6.853829 -0.008093521 2.8826811 2.8824677 4.6361504 -0.6547106 0.7287186 -1.1136312 -2.7210023 -1.5080528 1.4157212 -2.5971541 1.6982298 2.2608547 -0.5318987 2.093833 3.272413 -0.37093508 2.4673567 -0.3554132 1.6745336 3.5975392 -4.72714 -0.33618486 -2.1822772 -0.8597938 -4.727182 -0.15956217 0.8845014 1.9278141 -2.1778567 -4.5027876 -1.1761997 -0.67922187 0.77285194 -1.8847783 2.63394 3.915804 2.8638802 0.79231286 -0.62640154 0.06703371 0.24998713 0.78560805 -2.664003 2.6084228 4.519278 -1.4950097 -0.34130904 0.03672588 3.987866 1.1149796 -2.9781752 -3.1175337 -2.8581035 -2.6760962 -1.7266916 -1.2306253 1.7850475 3.0809965 -2.5533218 -2.6790032 -2.320912 1.3366287 4.273108 1.3306067 -0.1777831 -0.90780514 2.774623 1.3726475 4.3678493 -1.1392821 -6.3447504 -0.91184753 1.2526731 -3.6994205 5.173622 5.7229743 0.5128608 2.3666174 3.4665816 0.61322135 -4.416217 3.02856 4.615929 0.9613737 2.6758296 -0.91101605 6.7373466 0.80825865 0.27980986 -0.8871515 -1.4892925 3.931119 6.2400823 -6.0851026 0.9056678 4.96781 -0.7961617 0.99522805 1.9122922 1.3345215 -5.0198708 -2.299226 1.6652691 1.9358827 4.970593 3.901529 3.6348064 -0.4223006 -4.657404 2.2917697 -2.445564 -2.6297724 1.6432861 -4.1540627 5.2064104 1.3290977 -5.3752213 0.95207596 1.4976143 4.773506 2.1594744 -1.3123507 -0.8226398 -1.6512989 6.06224 4.490402 2.251784 -4.542355 0.842056 0.18878679 -3.893468 0.074903935 0.47014105 -0.72055984 -1.0216379 0.72221476 2.2648833 1.709307 2.704721 6.0399904 1.5255487 -0.6459812 -3.3188212 0.70813394 3.0588288 0.8147924 -2.436174 -1.4599521 -5.508721 -1.3326257 3.0921237 4.354826 1.1308594 0.4681121 1.2467741 1.7676944 3.9596546 4.029867 0.8169132 -1.3082471 -0.62279284 -0.053729057 0.26866627 -0.06301503 -2.3651512 0.00539802 5.2686415 0.7635592 -1.1545427 0.6104319 -2.4075966 2.6165104 -4.7700005 -2.1031468 -0.21953107 1.1608328 -2.5213683 0.9465236 0.22405177 3.7244084 -1.8197105 -0.5926329 1.7129143 -1.6048985 3.7738507 -2.5627863 -1.259231 -1.0136312 2.4422643 0.3897254 0.0073981285 -2.5533454 4.6497107 -1.2713245 -1.1337979 1.4954433 0.07365498 0.68491757 2.9229398 0.9953518 0.012880364 0.857333 -0.8813993 0.47015062 1.357263 -3.7088382 0.66216785 -0.36336923 1.6309372 -2.197474 0.99695003 -2.0872202 1.2750956 -0.17464432 0.10136573 0.15151751 2.788819 -3.204325 0.21173212 2.205761 2.9405687 -0.029655278 4.5306616 2.5370998 0.7949161 -4.5786014 -0.66973174 1.0905468 0.80984986 -1.4754248 -2.7981915 -0.8462736 3.3441093 -2.2056417 0.82627344 -0.6709049 1.1718575 0.09776002 5.8413787 0.15867788 2.537192 -3.2943158 0.6358266 -2.456519 -2.3194206 1.3703388 4.070615 2.400783	(R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate is trianion of (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid arising from deprotonation of both the carboxyl and phosphate functions. It is an organophosphate oxoanion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid.
70678758	-0.39330518 6.23973 1.3009758 -12.052986 -6.780115 -13.289443 -1.6266109 1.5755236 -3.8309443 0.58851445 7.302799 -11.320742 0.34969842 -3.1426811 -3.013051 -5.8338447 -0.946803 -3.7676175 -12.817872 5.8410554 -10.907583 -9.724419 -5.5214596 -7.3961535 -8.650565 0.6366979 5.7918105 8.035538 -4.183642 -8.701682 4.362012 -6.9551754 -2.4899406 9.845061 8.315882 5.574497 -2.5032818 4.0451384 -1.7346971 10.909264 -3.2437823 0.4144284 -2.8385706 -3.1536171 -11.48766 -2.4642205 1.5275656 3.562388 -3.8890038 9.350838 10.177207 2.1168828 0.332982 5.985264 6.0079813 2.4834242 7.7308507 5.1193256 -1.5140251 -4.927041 0.1785345 -8.780739 8.848058 9.667936 -8.71788 5.046727 11.2531595 6.756703 -0.81563485 0.16030952 -1.7468481 9.839699 -12.296192 -2.9814951 -4.163644 -0.24971923 -7.966655 1.6381896 2.5307567 12.287402 -11.000077 -3.0195181 -4.89345 10.521945 7.4987907 -7.753643 1.2665306 4.0973043 12.443701 -0.64297444 -2.6597297 -2.3192813 -4.4442987 5.5696077 -2.7241416 6.5681095 1.3631555 2.7313402 -7.9585285 3.330281 5.070553 -0.7046904 -5.5164585 -4.7777853 3.8307185 -5.6302233 -6.9867134 0.5786503 -3.8705988 8.977937 -6.9907236 -8.356686 -7.992282 2.3538468 5.9291997 -2.5439825 0.50895524 8.070208 4.246229 8.859769 2.460419 0.54661065 -6.677547 0.9769756 5.2224874 -12.230047 15.832259 14.6698675 -1.7787979 2.9510033 13.380714 1.3429426 -11.474811 9.208872 10.629411 -3.1775866 -3.071561 0.36885262 17.80743 1.0534892 -2.6134026 -4.880072 -0.06519687 7.014566 9.738584 -15.783468 -3.429779 5.7455053 -7.09779 -3.5881965 -0.68592304 -1.0342937 -8.804112 6.804375 2.01519 -2.769778 6.9637866 4.967114 9.316707 -7.154584 -10.118182 0.26701832 -3.453041 -9.390545 1.1106899 -7.311499 17.161772 4.899002 -6.7633657 -0.44322902 -4.9830666 11.411927 2.5156999 2.220174 -4.4686623 -6.2252207 12.255932 15.047448 -13.842616 -17.10935 3.7645264 -1.3059615 -7.9025154 6.832282 7.2391825 3.7066576 -3.706942 4.8624754 5.498202 8.848518 9.619743 8.960666 3.2245443 -7.5027895 1.1719437 -0.8816322 8.64133 4.3483825 2.9996295 -0.65554905 -2.5487535 -1.3254321 2.7248542 9.646752 -1.2912087 -2.3887951 9.08598 4.596198 6.4806914 5.924175 6.204834 -3.161031 -1.0402396 -1.7903566 1.9759215 7.647201 -7.5957093 0.72655666 4.4517555 3.1044278 1.722144 0.2745878 -5.079986 3.4669044 -11.141459 0.3027561 -4.0973663 4.335053 -8.81116 8.810576 1.1961232 4.2524595 -9.517069 -2.891889 7.7977915 2.2456625 4.502361 -0.08524705 -4.5500183 -1.274657 1.5396239 3.7674286 -1.3418438 -1.5671482 4.734818 -4.797665 -3.042442 -0.99754596 -8.2457075 0.18479194 10.361266 2.6034129 -1.0068533 7.029885 -3.2771401 1.3991064 7.056195 -1.2008599 3.708028 1.9266378 0.4382896 -6.815169 -3.587572 2.7508776 2.622803 2.5070875 4.273698 6.000128 9.331635 -6.2716355 0.47984013 -2.845144 -1.4249778 4.5473323 11.449955 -1.7263974 0.70846474 3.7002697 -4.4207807 -1.0652639 -7.5804815 2.239518 -0.81402564 7.0614104 9.440434 -0.84533024 -4.1709204 3.5152056 5.622169 -1.5556692 14.174178 -2.4742901 10.128075 -8.593375 -5.4041786 -13.520185 -1.7359476 -0.91913104 5.2318044 4.545365	TMC-89A is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2R)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has a role as an antimicrobial agent, a proteasome inhibitor and a bacterial metabolite. It is a secondary alcohol, a primary alcohol, an epoxide, a ketone and a dicarboxylic acid diamide.
91849364	-5.8029075 52.191776 14.480634 -8.769235 -6.9245863 -91.60721 0.010138169 -0.7990395 45.652443 15.409004 0.48620266 -21.991608 -46.589386 30.754301 14.769375 -2.9384813 24.848057 -27.169134 -114.21597 56.85844 -32.832138 -68.781334 -52.044838 -26.322727 -42.466434 19.437857 9.586922 34.070927 4.902839 -26.530315 15.533152 -16.734077 8.190982 44.501568 80.81271 2.4880412 -22.437037 50.30059 -2.6895752 -0.09490883 -55.323116 18.261454 -4.880673 -2.4912555 -20.2671 -4.3133755 -6.816308 31.846424 -16.549868 90.01652 34.57909 -13.408964 38.35117 5.184626 56.598186 9.380033 -10.539183 49.157417 -18.18313 -13.876548 18.003897 -39.983818 10.987904 46.043343 -27.239378 -8.119886 29.16661 19.040997 0.09374377 -27.44547 -0.1847133 27.314278 -43.863598 16.35972 1.3231869 -22.637262 -66.982 57.8963 1.3450685 22.124704 -46.160557 -34.602066 -15.158271 16.873049 27.51655 -19.428131 40.73 17.010174 48.226543 -16.272045 -2.5748427 -12.6581 -7.9969296 10.100607 -10.135653 -7.9782577 31.53173 6.5300374 -1.8114126 -13.161391 49.032322 -5.747432 -59.00619 -9.694466 43.212284 15.896437 -8.281618 13.093842 3.6296349 23.368797 -31.33897 17.748627 13.625306 -8.131568 73.79167 -40.11946 -27.60004 23.305567 49.215343 32.279568 35.78277 19.55037 -65.44635 -16.162096 27.120941 -85.44885 68.92945 47.96724 -58.62842 33.145233 2.5049121 16.332626 -58.430122 67.33293 103.625244 13.221434 21.580523 -10.464644 75.609215 54.993187 -34.113705 -3.9247715 16.787758 23.73681 94.850945 -45.273357 -34.037743 74.93648 -51.942554 9.463719 35.687485 24.18341 -42.342213 14.859364 0.8687309 34.49651 89.94458 52.13785 79.408226 -23.786133 -75.897545 -1.6095525 -38.676342 -3.3223026 22.434063 -13.500801 128.09607 24.846836 -43.52356 0.94465876 33.196888 45.4665 37.055504 -19.58851 -16.976686 8.08017 68.28228 59.206963 -21.185398 -10.849103 -48.143833 0.031392947 -52.159134 4.412443 15.332657 -8.068265 19.657793 -30.514223 25.489954 0.72984344 33.54636 32.386497 12.644337 25.38012 4.1073146 35.083355 20.503437 9.16186 11.415237 4.6819453 1.2373012 0.706835 31.713234 61.581375 32.341095 -5.202613 -7.4922996 -3.4965374 -0.35821033 35.846653 17.706036 -10.231672 -35.920586 -16.869183 -16.540066 35.340736 -9.94747 2.010086 28.56351 -23.243921 -6.9522667 -10.111167 -2.0827804 50.98764 -34.783108 -46.416462 -43.856117 19.966097 12.186142 23.971163 5.03613 17.95614 10.776875 5.5593085 -0.123618506 -0.15738595 51.99782 4.5058274 -62.644157 -35.58412 -12.53604 -10.807205 -7.0996523 -6.311553 48.254005 3.1703918 -1.2891766 -29.087465 -12.524097 -8.85399 24.89801 14.9225 -25.87374 31.697065 30.077072 34.049065 5.9739957 -70.83205 -23.202318 21.936039 -32.68501 -26.700699 16.301264 -2.9988797 16.806532 -22.089277 35.826042 16.117075 42.547745 -15.334877 4.5758543 8.2698555 -6.7939267 -2.2106547 74.43402 71.26538 -7.3222494 -34.867702 24.094286 26.552738 6.060783 -15.0826235 8.85181 3.6406841 47.96489 -39.66866 -35.721634 -12.989844 52.59065 11.1151285 22.602749 -37.861465 86.30461 -17.163301 12.519516 -72.92352 -14.259278 -24.35368 39.9097 22.684927	Alpha-D-GalN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a undecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 13 lipopolysaccharide (LPS) core region. Structural variations can occur: the alpha-LD-Hep substituent linked (1->7) to alpha-LD-Hep6PEtn may be further substituted (1->7) by a beta-D-GalAN residue; if so, then the [alpha-LD-Hep-(1->2)-alpha-DD-Hep branch linked (1->2) to alpha-D-GalA may be absent.
132282512	-6.054509 8.7941065 0.40816242 -12.383925 3.5195372 -17.052769 -9.158977 7.0594683 -8.219388 0.50538594 8.572742 -12.574221 6.9684296 3.6633613 3.0245829 -5.927486 -1.889788 3.2091472 -18.522415 11.073176 -16.503267 -7.4849534 -4.5094337 -13.041214 -5.43381 3.922991 4.241158 9.114096 -9.4270115 -11.535593 -0.45610732 -7.3687887 4.020303 7.232293 2.950976 7.844044 3.666107 8.286992 1.7256417 13.024482 -4.873655 -2.5249527 -3.0693429 -3.256213 -14.625733 -4.3510375 6.6644564 1.785029 -4.240276 10.276843 11.246321 4.7618494 4.5549607 8.240281 5.6110888 -5.5399833 4.7804294 -2.448727 -7.7426624 -4.9025154 -5.9767003 -5.398581 10.63639 6.8016644 -9.029035 7.3564515 3.005553 3.168924 -0.04691325 1.9266971 -2.1643155 12.294101 -11.01398 -2.9985492 -6.8629537 3.5024855 -10.795523 -0.6414658 5.0210314 16.79266 -5.864109 -3.4516473 -0.33266085 10.12203 3.3386843 -3.0806088 8.282773 4.1375556 11.121506 -0.3888982 -4.6121187 -2.0838864 -3.9783976 5.0128417 -1.0206184 3.8733203 -0.85650384 2.854594 -14.738939 0.0021318644 -0.3747947 2.6295853 -9.801821 -9.731812 5.4132533 -8.246628 1.6103404 -5.20408 -2.0200934 10.291255 -6.4816356 -15.51054 -11.215586 0.63652205 8.435109 -6.674809 10.449283 10.021455 7.8281374 12.696986 6.343187 -3.356613 -13.456063 0.4122718 15.164076 -14.5095825 17.910053 17.293774 5.0450997 6.083122 22.102036 1.7037021 -15.595833 10.910356 17.499914 0.90053034 -4.9903336 -11.401875 19.444544 8.477815 -2.980615 -4.5231752 5.036119 14.373189 19.789995 -21.220747 0.538898 5.1997433 -17.408278 2.6821349 10.132275 -0.28642035 -20.883648 1.9576863 -2.6516142 -2.9436464 14.377774 3.7390451 10.812737 -13.228501 -10.478092 4.2681737 -9.239153 -14.425903 8.161959 -18.222445 19.643896 5.9572687 -6.6004286 -1.8523232 -9.828273 4.6936836 9.136327 -1.5637978 2.325679 -9.2440405 16.807161 12.3134775 -15.146175 -19.265913 17.103394 -4.292097 -7.7059207 2.8618195 18.100414 0.06388211 -11.323359 6.973499 2.7869034 7.28689 23.974962 9.48016 1.6179425 -9.986382 -8.595313 0.069783285 5.2968326 1.1476953 -0.36416873 -8.314514 -0.3906471 -17.520979 7.3479714 5.104974 -4.307084 2.2204137 8.98219 5.2358804 14.709442 12.274515 3.9031165 9.61673 5.575502 3.1651728 10.233717 7.9961267 -13.442391 5.2488327 1.6932545 -1.9542155 2.8623946 -5.662911 -11.62362 -0.20458482 -19.435047 1.3981881 1.6343924 -2.844214 -5.7316794 1.1249895 -3.409013 9.93582 -7.425182 -8.585249 5.2382917 4.8151436 5.0888247 0.84303486 2.421349 4.2074738 8.057475 -4.461446 -5.3204007 -3.3369448 5.6001515 -8.562644 2.7141705 -0.50336933 -9.05449 7.0369434 12.241343 10.2978525 0.9270862 4.683136 -13.046402 2.5217838 14.428772 -12.593845 4.511582 -5.1789203 0.1890158 -9.271689 -7.878768 3.6733322 -4.8770776 0.30645716 3.5196595 6.94995 10.54792 -2.2167256 -0.961207 0.13060427 4.038227 15.046344 20.330645 -11.798252 4.801142 5.221432 -6.353391 -5.0610814 -8.473208 -6.1273766 -7.714868 12.645307 14.874558 -6.2087193 4.6224465 1.5649745 7.751067 -8.013423 18.924255 0.8468906 10.33723 -9.14693 -2.6722128 -8.369841 1.2858981 1.289742 6.8825502 5.5786858	Trp-Gly-Ile-His-His is a pentapeptide comprising L-tryptophan, glycine, L-isoleucine, and two L-histidine residues coupled in sequence by peptide linkages. It has a role as an epitope.
6202	2.1858249 7.570148 -2.6211488 -3.7426732 3.4240227 0.7131388 -6.00116 4.598802 -1.4145198 3.8929634 3.1583383 -6.293326 0.9084295 12.983006 2.861508 -5.0616894 1.6925662 0.75740016 -9.450063 2.9620197 -2.2686386 -3.3526654 -5.397492 -2.9637675 -3.3035836 3.0076797 -2.5959077 5.2611094 -2.123443 -5.643454 1.5288457 1.3828691 2.8207645 4.222697 4.762178 2.5168262 0.6269828 4.6092253 -0.7632603 -3.3537467 -2.178166 -0.25458714 0.0060390234 -2.4014127 -4.996398 1.7340837 6.295564 -3.3602362 1.5611552 -0.7131966 2.4852278 -2.2767107 3.835469 2.688356 0.40211505 -1.0793947 0.05325932 -4.5726995 -3.6859767 -4.313202 -0.475288 -2.9113028 2.7442594 3.5773525 -1.9985635 1.0751172 -3.510912 0.85226893 -2.6940742 1.2402023 1.2511165 1.4609599 -6.119577 -4.187767 -2.2937763 0.76796496 -5.407003 4.7798357 5.738456 5.2043695 1.1483228 -2.5017557 2.09176 1.9852066 -3.0101123 3.7220762 3.7382338 0.66223764 6.598018 -2.547807 -6.473169 -2.4407456 1.8668844 -1.5106719 -1.2810645 2.212897 2.092572 1.5064616 -0.7408842 1.3992046 1.2614044 -4.975546 -4.784676 -0.6881909 0.027892932 0.13501784 4.1437345 -1.5559878 3.0335252 2.4085672 -2.9595504 -0.4260253 -6.283887 -5.148864 5.66959 -1.3265214 4.7296486 -0.082485065 0.8170575 7.4548364 7.0731497 -2.8023708 -6.5395446 1.7114143 4.815165 -7.9701223 10.10225 1.0257655 1.2700104 6.4464536 4.9787145 -0.1332874 -6.90244 2.5122256 9.874448 1.8533275 1.3412774 -1.4161247 7.726349 7.0991807 -4.302687 1.3160895 0.63089186 2.6787803 5.583453 -6.2517667 -3.136754 5.999553 -10.548013 2.809813 6.598896 -1.7589328 -11.238223 -0.09130196 -3.6370075 -0.41358396 5.715727 4.369377 5.246881 -7.231524 0.57510084 0.9493263 -7.932386 -4.08119 3.9825697 -4.2964835 6.936746 4.207758 1.8910213 1.0988803 1.8218277 -0.66490203 6.126491 -0.8429504 0.9236462 -1.6669239 4.1344433 1.0615625 -0.5663606 -1.2249452 2.656289 -1.1833854 -0.85964304 -6.383057 5.964781 -1.9874457 -3.6977553 3.562031 -0.08989012 -1.9020592 11.560063 3.4908922 -1.7461231 -0.16132866 -3.1025429 -2.7880368 -3.6200871 -2.6119428 0.027445968 -2.299727 2.3353903 -6.929287 3.8126748 3.902019 0.24488589 2.3654366 0.1034994 -3.3900921 7.355845 3.0242527 0.08902018 7.2103596 3.9915628 4.484677 1.3845123 2.9521656 0.3156508 6.7074547 0.8821454 -2.7581332 1.1249318 -8.922634 -5.009478 -0.36969545 -6.9436646 -3.320473 3.426886 -5.221233 2.7781987 -5.7055526 0.19677733 4.9717 0.38208 -3.8953407 0.16201682 0.8764396 1.838455 -0.5336765 2.8559735 1.0980244 2.4146485 -6.836833 -3.9266865 -1.0778116 1.9724061 -0.11759338 4.513851 0.84484327 0.2621192 1.0809549 1.5554742 4.50661 4.7359014 0.75774294 -0.24287315 0.59298444 3.148367 -5.005407 -1.4219154 -7.6954627 -1.0124857 -3.2443776 -5.476335 3.4307368 0.28846946 0.9028176 -0.1069202 2.2512593 -0.4640267 3.2188878 -1.3598253 3.7906032 4.975921 2.9653585 6.6870117 -4.019335 3.7200303 0.75488997 -1.3716224 -0.5097685 -0.45090786 -4.1728187 -3.1193316 2.023194 4.0473795 -4.533261 3.368374 -0.29579479 0.23388968 -2.1339858 2.0742958 0.72790945 4.036007 -2.8691697 1.2651489 -6.6594963 -1.111476 4.9540358 0.00045201182 0.69680667	Thiamine hydrochloride is a hydrochloride obtained by combining thiamine chloride with one molar equivalent of hydrochloric acid. It is a thiamine and a hydrochloride. It contains a thiamine(2+).
4442137	0.68751585 4.947732 -4.695906 -6.0569468 1.8171692 -8.903948 -10.816372 8.510303 -3.2301207 5.066728 15.977415 -15.067276 -1.3482199 15.405932 10.286617 -9.739683 4.4232306 -1.0597506 -18.208767 5.632806 -10.306488 -7.6659255 0.4013015 -6.7119784 2.0365365 -0.11276224 -1.2774197 9.129796 -8.630671 -8.432923 -2.3200579 -1.7270075 2.2605984 10.567614 0.045307666 9.596878 -1.8549067 8.06615 1.3933247 -3.0584764 -1.5965728 -0.29521543 1.0473595 -8.194185 -0.6771582 0.1555458 15.305173 -7.927644 -1.0842397 11.642897 8.973289 0.084899746 8.249809 10.076908 -2.2892437 3.4075098 -8.126266 -6.0781803 -8.213095 -2.787886 1.807477 -2.4849124 -1.7016414 -1.1105472 -5.293226 2.2323713 3.1854215 6.173087 -1.5762172 5.0064125 6.3989754 -5.2176046 -3.1217763 -1.8355607 -5.551922 -4.6308966 -9.8502655 13.264093 17.224354 14.826085 3.196604 -6.069138 -0.4619949 5.2614717 0.02946923 -0.77887 -3.6824698 -0.07421202 13.276634 -3.7734256 -2.0838413 -5.348217 -6.1740074 -0.41680384 1.8266933 4.084609 8.282561 -0.623033 -5.3984585 6.0749106 -7.781633 -8.755113 -11.28735 2.123899 4.6632733 0.5187252 -0.28735447 -8.946382 4.9305243 1.74521 -15.351986 0.30609944 -2.5756316 -4.5150146 9.716387 -1.5999948 4.283157 0.957062 0.4856432 16.227676 11.392358 -2.102089 -7.6754513 -8.108871 12.62651 -9.187978 11.657019 3.5989332 -1.243473 6.5905414 8.352357 -1.4281018 -9.488517 4.6203337 10.346129 4.784229 2.8705359 -7.6681004 6.010726 13.32277 -8.354545 -5.0589905 -4.098092 3.5949054 15.456793 -7.1245837 -5.7531667 5.8358693 -9.434171 -1.2455977 12.599602 -8.211948 -14.710536 -0.2851811 -3.9753673 -1.3428621 6.645108 1.220353 -0.5443562 -8.3017025 -1.274391 -0.7774429 -10.172491 -1.1974403 14.400268 -5.859817 9.883992 7.0713677 -7.407971 -4.787805 4.2404904 3.3120537 9.76796 -2.5697448 1.7792561 -1.1730552 11.556864 6.818798 -4.1419234 0.41287345 7.0139623 5.4243803 -7.824944 -3.0731695 3.523372 2.618425 -9.315292 8.831939 1.1556205 1.9147968 9.061092 3.108605 0.0015326142 2.590103 -9.310556 -9.298618 3.8296523 -1.946574 -2.5270362 -3.1041765 -0.2591295 -17.168463 5.151743 8.414313 -2.0054784 3.8994036 -1.6830983 -2.3235445 9.707707 7.499544 -8.662689 12.6599455 1.793921 4.109323 6.9648094 1.3257651 0.63769317 5.2704124 -5.24644 -4.549196 -0.7041331 -11.669659 -13.094719 -3.6754105 -7.664109 -2.8879402 13.628642 -5.5369296 6.9790206 -7.04545 4.113419 17.97591 3.1887078 -4.665084 -3.4872184 0.530677 0.57937455 1.6234064 1.8549137 -2.2280722 3.6441545 -10.66121 -7.0986094 0.6115298 -2.7704384 -2.6205165 13.038483 -1.0266081 -7.3163896 2.2452178 0.495799 10.030712 11.627766 -0.8560795 -8.64542 -2.3038738 5.3157086 -3.189471 2.5972369 -14.706348 4.441001 -6.4881215 -5.195283 9.00176 -8.802825 -0.5360612 -2.4025278 3.1006827 1.1461971 10.758079 5.030763 -4.9589076 2.9955409 16.73578 16.898298 -8.075521 7.310623 7.3410625 7.0773 -2.6200542 -13.266469 -10.799599 -6.6120486 13.836625 14.261467 -7.3998694 8.17759 -1.4739782 12.316423 1.5539113 7.53209 -0.03546661 11.323261 -6.8751874 2.9095337 -8.224071 0.3020547 3.3908832 2.7378957 6.6963377	Sulforhodamine G anion is an anionic fluorescent dye derived from sulforhodamine. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye.
11954194	1.8958473 5.2871475 -1.2014124 -4.0903215 -6.0080104 -4.3346105 -3.7216167 0.053197876 -1.118715 5.619114 9.363686 -5.5497217 2.835464 6.70014 3.309999 -3.0158143 7.465888 -1.526789 -10.306048 3.3978777 -0.58492833 -8.318423 -4.0987267 -2.9391198 -5.2231545 0.05318898 1.5390297 10.204528 -2.1162171 -6.6385665 -1.5326382 -1.282778 0.20640431 4.8841705 7.0218096 4.231216 -0.31375507 4.0419426 0.13469744 1.6355305 -1.0764344 1.8014433 4.255503 -5.0589147 -1.7466866 1.5326977 0.2825699 -1.7865045 -2.0020082 0.9229058 5.9101086 -2.5824537 0.76183116 3.2030826 0.8272238 4.3307877 -2.400663 2.6824749 -0.647161 -2.4628086 4.080698 -1.9950045 -2.088075 6.899881 -3.4592829 0.48325154 2.8661838 4.732415 0.8665712 -3.4297376 1.9161074 2.0620055 -7.3573475 -0.7716106 0.30258107 -1.840666 -3.8220236 6.8665566 4.272219 4.704653 -2.337636 -2.2054062 -0.9211726 6.5868635 0.8322712 -3.3796508 -2.178505 -2.6517684 7.7182474 -3.2957199 0.39947718 -0.42642146 1.3861977 1.5959576 -2.7426217 3.288735 1.7368023 0.61970305 -4.345481 0.12938848 2.4771335 -6.353126 -5.792453 -1.5654328 2.0229726 2.3812995 -1.2505563 -3.7803614 0.16573521 4.146883 -4.3187137 2.3274612 -3.2568939 -4.8110585 4.5028677 -2.3270571 -2.5849419 1.0720148 2.0782764 6.53401 2.4588516 0.17512304 -0.05423233 -0.8634074 4.216351 -8.045254 5.6758723 3.8752332 -1.9745762 4.881504 1.0359324 -0.5255197 -7.17519 0.8346604 7.132424 2.3729825 1.8915086 0.401749 10.355125 7.0797358 -1.4900297 0.912573 -1.6031928 2.95622 3.7880766 -10.22045 -6.965412 3.5879495 -2.2848272 -2.291165 -2.6510193 -1.5500969 -7.714698 2.8165667 2.4118314 -0.633348 2.249141 4.1614 4.887313 -4.5425572 -3.5484912 3.40142 -1.4834403 -2.7804244 -0.3242538 -0.28987926 6.9913197 5.076613 -5.902799 -1.4514871 0.5453315 6.273822 1.1070534 1.0683042 -2.1381433 -1.7450973 4.7542176 3.8504856 -2.0556998 0.5853621 -0.83358705 -0.84313726 -9.30785 -0.86425066 1.7382537 0.6290136 -8.363159 3.6292794 -1.0653119 -0.033221744 5.984731 5.0864296 3.2857778 -3.3106363 3.0266757 1.7082363 8.80655 -2.365542 2.0702999 1.3733885 0.39101896 0.012639165 1.4059305 5.0413 -0.030545682 -0.13155714 4.16468 -2.9983678 4.770414 2.068958 -0.39477515 3.7119746 1.5803379 -4.6139326 5.6444325 -2.03306 -1.127498 -1.0356795 2.052911 2.2272005 1.6823157 0.27703112 -3.8844814 1.5376449 -3.666923 -0.18012449 0.8549205 1.8702841 1.3420742 1.0014167 1.3973367 3.9098353 0.5141632 -4.0580206 0.17078477 -0.8316035 -0.9296331 -2.389548 -4.2955127 -6.5407014 -2.2118812 0.28705925 -3.935661 0.9061328 -2.4810162 -2.026826 -0.7934554 1.7533569 -3.7009866 -0.6274066 3.0119324 0.7732451 -1.4368104 1.2317475 -0.14724341 -0.6519609 3.9272969 -0.027580366 1.0989975 -2.450226 -3.3180764 -4.1062293 -4.4097695 1.259246 -2.9451163 0.37703216 5.2674932 0.23527688 1.5666556 -3.459428 -0.1418038 -0.5015382 0.046550304 6.850587 0.69555753 1.6894279 -0.29054862 4.965646 0.25008482 -2.5706458 -8.714755 1.8774917 -1.7361484 1.6279352 1.3661566 -1.5239387 -3.5313427 2.1627378 4.442277 4.0523677 3.5591145 -0.7363956 5.6924505 1.6552984 -2.0641086 -5.6077456 2.5285585 0.16463134 3.3225758 4.1998305	(+)-8'-hydroxyabscisic acid is the 8'-hydroxylated derivative of (+)-abscisic acid. It derives from a 2-cis-abscisic acid. It is a conjugate acid of a (+)-8'-hydroxyabscisate.
6992128	0.15002835 1.5572914 1.092203 -5.4738407 -2.541943 -5.860606 -0.37352285 1.2545371 -2.1473298 0.45741087 3.5139294 -4.999134 -0.17070568 -1.0897665 -2.0488656 -2.3980017 -3.0804813 -1.5732563 -3.229489 1.1531115 -6.699903 -3.5762959 -2.8084586 -3.7830577 -2.4126716 0.6385955 2.8556008 3.1265678 -1.5015993 -3.8335428 0.7708657 -4.8341928 -2.1339588 3.3188617 3.697585 2.0995376 -0.46424332 1.3278986 -0.9702952 5.483018 -1.0678836 -2.7049575 -1.5410621 -0.9572607 -5.0678983 -0.2565775 1.1527188 1.2944598 -0.9207573 3.9681673 5.628571 0.76211965 1.2607063 2.6969557 2.573389 -0.532376 3.960853 0.17944539 -1.7233285 -1.3910697 -0.19670244 -2.9341788 3.5533621 3.3234935 -3.276321 2.4355154 4.0722113 2.0035975 0.5173396 -0.9056835 -0.1258153 4.414112 -5.2735915 -1.6762463 -3.3792312 -0.5322431 -3.6597085 -0.58675855 0.6119133 4.9986897 -3.6686032 -1.289954 -2.193558 3.3739653 2.8787482 -3.4887 0.26837718 2.9517977 2.845975 1.2028285 -1.7034433 0.20449767 -1.4809754 1.4120308 -2.320364 3.2722323 0.2528453 1.2267089 -3.230694 1.1510847 1.4850006 0.013263926 -1.922772 -1.9419727 -0.41788998 -2.461988 -2.2393699 -0.46963316 -1.4597002 2.7424753 -3.0332837 -4.5111895 -3.721602 1.440084 1.4506829 -0.6012264 1.5779525 2.2834375 1.9801252 2.7015162 2.903835 -0.39372697 -2.231012 0.21839643 1.0054915 -4.7441387 6.291952 6.560324 0.11787079 -0.12470864 6.9354887 -0.5365752 -4.676235 3.144278 1.6448493 -0.8498361 -0.7945405 -0.49671996 6.8496246 -0.7463943 -1.5881718 -2.1451852 -0.03417033 3.9395278 4.36276 -6.002414 0.22389975 2.286798 -2.3935602 -0.7041558 -0.7520908 -0.20856024 -5.02727 1.6823556 1.2781084 -2.017422 2.2243102 1.925407 2.8361702 -1.4729722 -4.182639 1.3547575 -1.212049 -5.156211 0.46404123 -4.3669915 4.6932344 1.839209 -3.3796072 0.7435118 -1.887067 4.871902 0.21201006 0.86262417 -0.6014676 -3.24236 5.1754065 5.581167 -5.1890635 -8.788946 4.4924836 0.44036955 -1.9216372 2.402783 2.2877076 0.22317125 -2.6703048 2.5930693 2.266079 5.3965087 4.092515 5.910739 0.8026396 -3.095587 -1.9318687 -0.39178056 1.7049079 2.2327163 1.3987516 0.14262241 -2.5488832 -0.3796584 1.0835435 3.922733 -1.3615288 -0.8941158 3.7161615 1.2258863 2.8375347 2.3163145 0.5621888 -2.2100916 -1.1658471 -0.2544897 0.29875502 2.0485663 -3.5392768 -0.33051294 1.3410895 0.93833315 0.3439443 1.3863701 -2.2631514 1.0380671 -5.878474 0.091562025 -1.0530361 1.245204 -4.734111 3.9756367 0.43896538 2.8778458 -4.3399544 -1.9574401 4.430321 -0.36595917 2.7581854 -0.78741264 -0.3164495 0.9544159 1.4901676 2.6013353 0.410732 -1.4844652 2.4306178 -1.7544979 -1.7810397 1.2003962 -3.7747421 0.99871624 4.120872 2.2191257 -0.35403198 2.8054357 -1.8092196 -0.41684052 3.286017 -1.8068652 2.319769 0.97344327 2.0296984 -1.7858847 -0.6174883 0.151198 1.1779372 2.5365193 1.9742415 1.887058 4.611403 -1.3803473 -0.3199352 -1.3546534 0.91974777 3.221885 5.022979 -1.8958106 2.362287 1.6292684 -2.4825225 -1.950317 -3.760441 1.0667405 -2.7020953 2.0496874 5.22973 0.53176403 -1.1813214 1.0466547 2.3098853 -0.31570506 7.4343343 1.2583565 3.3782742 -5.1085367 -2.5467424 -4.8701572 -1.6768904 0.2663883 2.6481748 1.1620325	Ala-Leu zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Leu. It is a tautomer of an Ala-Leu.
45266569	8.18269 19.127594 6.3321548 -8.075577 5.1544223 -24.478773 -4.65621 14.826382 5.227414 12.698295 16.939754 -14.23436 -1.7560279 7.5754004 5.25763 -10.505581 4.5260987 -2.2048163 -29.754597 12.31225 -22.257746 -17.976952 -18.164066 -15.379157 -17.083954 6.264103 4.1532927 16.898138 -8.060825 -15.221257 -0.6984533 -3.1459184 0.76041746 15.724243 19.316149 7.628867 3.4551394 17.167364 -0.35898855 5.1792984 -13.4835 -0.061042547 -3.7492146 -8.072736 -16.339312 0.8153555 8.413192 -0.13070768 -3.5260553 8.013664 22.370737 -1.8181717 12.504342 10.141612 17.705265 -4.8532763 3.5111735 -1.9872894 -9.764845 -11.549563 5.1315784 -11.858135 9.3715 13.268066 -3.3207848 -0.26051718 8.819121 2.3055801 4.4674554 2.4140024 -0.6257552 7.955363 -19.813065 5.6470428 -2.2825184 1.6532707 -18.765486 6.76798 5.699947 6.3093133 -7.9819384 -9.577078 -2.3386967 7.817582 2.839711 -3.595455 12.362198 8.111407 15.87185 -7.669655 -4.046537 -1.0766522 4.3444557 3.110079 -8.074603 2.4260123 14.662367 -0.42114943 4.4286222 2.6474688 8.872317 7.6062007 -10.003202 -1.0884758 -2.2160695 -4.3214746 -0.15669455 -2.3408055 5.915466 20.990171 -18.089674 -6.783088 -11.621598 -2.1791382 15.50298 0.18966341 -2.2308097 0.6484857 13.981764 12.325218 18.35338 -2.941065 -24.5503 -0.33148184 11.513747 -21.968153 28.64634 15.562293 -1.2708192 18.786173 13.370011 0.4368563 -17.947336 18.564417 23.458355 2.1304936 7.785225 -0.12646009 25.843569 14.582329 -0.9535141 -6.4802074 2.5340216 15.670438 25.728977 -21.706656 -3.775979 24.696232 -20.340363 2.6495042 13.158399 1.2954079 -22.8942 1.3967198 -4.111362 3.0850368 17.185343 19.290195 20.75113 -10.559477 -12.591294 2.4563422 -19.712105 -11.427203 7.7029724 -12.541486 26.899254 11.403904 -18.925041 -1.7820885 6.0183454 12.66797 10.3994665 -6.215335 0.34817842 -7.806668 22.632992 11.451865 0.91322905 -7.28586 1.9219953 -0.08758852 -7.0583987 -2.535288 11.1940975 -0.029936701 -3.3007782 -2.1569753 3.5747218 0.31292045 14.000111 12.909439 2.2478397 -3.3018878 -7.041145 3.1993942 3.4992223 -3.8231728 -3.548341 -1.7742723 -8.544924 -10.567055 11.216785 18.251131 1.4727547 4.4535637 3.8518496 -2.2348924 13.655631 14.130079 2.7415652 1.5472267 -0.87245214 4.7521124 -1.0138535 11.593302 -3.9769406 6.9968233 12.0458765 0.4166991 -2.6566467 -9.13313 -8.906669 7.13043 -16.548582 -10.766106 -3.882711 0.44074798 0.4559756 -1.6783073 -1.1823013 13.488197 -5.6177516 -6.6772513 3.5354385 2.1458302 17.499496 -5.1502366 -1.2086478 -4.697919 7.1002803 1.1884468 -0.29237694 -7.034916 12.406992 -1.4510618 2.7837474 -6.0620766 -3.902848 -2.1037564 13.389595 7.6710906 5.7392287 -0.67239815 -3.0585718 8.107115 3.8141057 -17.847843 -3.6733043 -2.7413454 -0.40292972 -6.9007087 -2.791037 -3.0206523 7.2949014 -3.1862009 5.3776093 4.722413 10.007824 -5.953159 1.2893519 4.968486 13.86868 -0.8627373 22.800964 2.88682 0.72714233 -12.546377 0.4367815 3.1512163 2.5719676 -6.8983455 -8.63288 1.9497411 13.940433 -8.577303 -0.6219564 -7.6202545 7.408735 -5.261354 17.80139 1.2726009 14.637478 -8.143532 2.5320568 -17.563463 -4.663405 8.772044 5.1846147 7.513402	2-methylbutanoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 2-methylbutanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 2-methylbutanoyl-CoA.
121232675	-1.3913604 12.1858225 -3.9631639 -8.052393 -11.13564 -20.787523 -10.869906 1.780555 8.928871 10.223956 12.184964 -3.8046293 -0.6968301 12.602573 6.2066665 -5.062113 16.295021 -1.9049191 -29.071419 7.2696548 -0.57846475 -20.525887 -11.936587 -3.123198 -11.034149 -7.700889 0.7395874 22.718998 0.9997613 -15.424758 4.617874 -8.474253 -2.0719197 9.958083 16.318295 0.7980844 1.5471596 14.064536 1.6577111 -3.9063175 -7.577647 18.99475 9.44585 -15.596688 -5.3067307 -15.370056 2.68188 2.1676755 0.053206578 15.407638 19.572752 -8.998051 11.804632 5.57354 9.62806 4.221627 -11.796561 2.1367786 -9.682523 0.44781184 7.899896 -6.198889 -2.9742975 22.229916 -13.0710335 6.39933 12.828433 2.716024 7.782529 0.9852595 -7.7695737 7.597654 -17.839878 4.109306 0.5910749 -1.3579581 -24.817965 20.268295 7.9738364 18.241896 -9.64151 -3.2998736 1.9202421 13.0930395 -0.2402769 -11.2065525 7.967148 -7.300469 24.206795 -6.1481304 -4.3295784 -3.4809468 -5.3572164 6.093258 -8.402623 1.7548132 10.525518 6.4998436 -4.3507576 -10.653286 3.8228495 -14.878312 -16.551193 -5.7544913 8.748541 6.6215196 -2.5301595 -21.700537 -2.6255758 10.844967 -6.807331 -1.9406022 -5.54895 -7.319532 22.36881 -10.620224 2.4999833 9.434191 10.885835 14.48622 1.3545814 1.0820717 -4.655664 -3.4153488 16.118652 -28.188988 24.909113 13.633688 -1.3682468 16.563564 8.377851 6.6269107 -24.51474 18.632126 28.584047 10.749429 0.02242439 -3.5392327 20.516415 22.9104 -5.1003666 -3.485998 -7.593312 4.9849954 18.475328 -24.375988 -7.1346087 10.148121 -18.971745 -3.4034727 5.711266 0.21369681 -27.252888 7.637431 6.2216463 -1.6154984 16.48755 7.2429004 19.08305 -18.071594 -19.96947 4.034751 -7.737922 -9.766925 -1.9418514 -4.3891773 34.80403 17.610697 -27.602312 -4.4218807 9.172601 17.50943 9.522116 9.813612 -8.139094 -10.247374 11.537553 19.649546 -9.610363 -2.892223 -0.49713236 -0.5025702 -23.290165 -1.3172513 2.090782 -2.9615371 -16.250029 9.780055 1.3154984 0.5108595 16.966093 6.726636 4.2464614 -0.3565598 6.5734043 -6.551364 19.600481 0.0356185 0.73493546 7.789114 -2.6031775 -9.913944 4.2241726 21.419867 3.3837543 5.507145 10.926125 3.120701 13.3993 12.627127 1.7689826 -1.2977266 -0.7561867 -12.8052435 3.9747584 10.34261 -2.1132743 1.2616811 6.019734 5.2726803 4.2547736 -9.245107 -13.843832 4.3956876 -10.687707 -4.8712993 -0.38284224 6.087059 7.3493295 5.099687 8.316802 12.384191 3.2367713 -3.852338 -2.0965679 7.4200783 3.0528584 -1.2044075 -12.6601715 -10.338596 -3.451323 1.1209625 -12.1308365 2.184642 -0.50639653 -9.965447 4.290738 2.585591 -11.362718 -8.817278 9.238638 7.7543235 -4.155879 0.8148575 -3.7604637 7.83114 2.206729 -10.574658 2.5474482 0.8782112 -8.446891 -5.1953673 -5.012965 -2.16565 -11.096056 -3.2038426 -6.293713 4.4993253 8.470507 -0.8254261 2.5547445 -10.88853 4.2961226 20.925293 18.132364 -4.871972 -2.2042549 2.2917993 -2.4226308 0.30002993 -23.57317 -8.533017 -6.9255333 14.881169 5.945921 -10.78368 -1.2970695 -7.2986875 14.775774 3.9937959 13.267511 -2.4755473 25.973125 -1.4792382 -1.1243227 -26.450802 2.2384496 -6.1480966 5.3817763 16.209064	Cangorinine E-1 is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
21993141	1.8280042 4.1373773 1.6895838 -6.479658 -0.010350887 -5.7578473 -2.7537405 5.566366 -4.7019205 2.9794495 4.4218707 -9.165495 -0.018727973 -1.8048658 -2.3114128 -4.279294 -2.2839022 2.2874773 -7.934767 0.27801058 -7.0700755 -5.161082 -1.3258413 -11.402002 -2.0553367 7.2657166 1.6925393 6.5051045 -4.9152718 -6.9783134 -0.25966966 -5.726801 -0.8677058 6.3303156 5.810281 5.185939 -4.1761336 11.30312 -3.4167733 7.687421 -3.4685695 -7.3474565 -0.084788114 -1.8889278 -8.795576 1.0562347 -2.2315676 3.252665 -1.4359348 6.3257737 6.6253653 2.56321 5.135455 5.950783 4.6962476 -4.5817246 3.6249385 -1.060039 -0.41138452 -2.4652116 -1.1526875 -9.705686 2.558682 10.18345 3.9784398 0.43417647 0.8685773 -1.4159149 1.5564318 -1.4290324 0.9186877 0.5227696 -4.9140177 3.9389343 -3.6687784 0.27667087 -1.2270664 3.995638 0.8659394 1.1073887 -6.0985007 -3.6247494 0.49126935 5.142385 2.6354868 -2.4089963 3.5642264 4.2329683 9.263517 -3.1579094 1.30429 4.037113 3.4130712 -0.45571855 1.3412279 1.6943821 0.6862223 0.094741635 2.4574645 5.129474 4.849822 3.5023918 -5.069026 -2.8395295 -6.4221883 2.7939315 -0.54187334 2.5894465 2.1968963 7.048318 -4.2828465 2.7094338 -7.468634 -1.3037256 1.9755038 -1.6504027 -0.8852434 2.944369 5.474012 8.10296 9.39935 3.5494955 -6.969227 -0.5619109 1.5761117 -9.492548 5.9194355 9.797452 -0.3156924 3.814212 9.68261 -4.1999884 -4.1596446 3.344479 6.011124 -2.4922252 2.551988 1.8919092 13.322105 -1.6343203 -5.655092 0.50174874 0.56095326 5.6959114 9.35168 -12.391011 -3.1101806 7.5464654 -5.1647544 2.0985582 1.6602374 0.017160978 -7.9882545 2.4798722 -2.881369 2.1423101 6.0539036 8.314723 11.573843 -0.35334527 -9.054584 2.1472971 -4.237527 -7.018586 5.485504 -0.14427155 5.8324695 5.928938 -3.7198572 6.9021125 2.5623212 8.467084 -0.68916464 0.2204122 -2.61722 -0.5202443 11.593395 6.4760313 -9.19586 -12.599165 1.5317925 0.39274144 -5.3207016 2.822975 6.4570594 2.8874912 -1.8235499 1.1249653 5.259409 8.429573 3.0681577 11.084197 -2.979397 -1.148766 -1.0511998 2.0156665 1.1057009 5.999035 3.0225136 -0.13875449 -5.5792947 0.39149645 3.7400792 3.7779465 2.221197 -6.226709 0.14100392 0.75007594 1.0916549 1.3547823 -1.5435144 -1.1628417 3.359816 -6.0730505 0.5832416 -0.32097924 -6.8891363 -1.9819427 7.114135 -3.343791 -2.6331613 3.8704898 -3.7309825 4.575028 -15.041674 0.9782531 -3.753892 1.229631 -6.8430524 6.2315054 -0.18563977 1.4848977 -5.237339 -3.4496393 2.9161077 -1.1326536 9.291674 -0.04374689 -3.7913923 0.45914486 -0.17821953 -2.479202 2.1692233 -2.5240047 5.3529034 2.2253776 0.9205961 -1.7250133 -3.8609836 5.1454806 6.6296067 0.024929672 -1.1117194 4.072455 0.5296877 -2.5005004 5.7143283 -5.530906 -5.5118203 -2.9143457 2.8847241 -5.1278386 -0.275506 -3.1008625 3.9430141 1.8682113 0.94454515 -5.031161 7.4538217 -3.6131127 -2.7729714 -2.8451161 0.99875283 2.424515 3.0719266 8.613389 -2.4863133 -3.8034058 4.2685294 -2.9535313 -4.943881 -0.038917005 -1.5962416 -2.1567993 8.852442 2.5398798 0.25136834 -0.503662 6.4308496 3.936296 8.356936 2.2986853 6.659457 -2.8662744 1.0812029 -8.331414 2.816969 0.14379996 4.5052805 5.104793	9,10-dihydroxystearate is a long-chain fatty acid anion that is the conjugate base of 9,10-dihydroxystearic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a 9,10-dihydroxyoctadecanoic acid.
4174	-2.2539077 3.0264544 -1.7108178 -2.2504947 -0.6890091 -3.6160014 -5.9131737 3.5122354 -3.3453383 3.6590385 3.984774 -2.6165285 2.6043239 4.175531 3.118576 -1.9242595 2.5845308 1.403312 -6.8041263 2.4234474 -5.264518 -0.009456903 0.8356412 -5.131279 -2.475895 -1.3558309 -1.0615755 6.9070807 -2.9138858 -4.552221 -0.7529525 -0.59886485 4.0209107 3.7612343 -0.49785787 2.6953928 6.327297 0.68249947 0.8677099 0.52479976 -2.7844586 2.3791635 2.713223 -2.3496335 -3.7017992 -2.5713284 7.325656 -3.768401 -1.4792328 1.2930472 5.289962 -0.25415665 4.6602945 0.90530103 -1.4525675 1.6491055 -1.9028449 -4.302295 -3.9263103 -0.4516971 1.0869129 -1.9769374 1.7874382 3.3131218 -1.8579769 1.1343626 -0.46032667 -0.8468042 0.70932966 1.3967905 -2.622995 4.6146436 -3.192439 1.2592205 -1.5425351 1.8468812 -5.1615715 2.2569354 3.537357 4.5605516 2.1219618 0.17587735 3.3748586 1.0220217 -2.1057138 -1.7818657 3.3650324 -2.8044274 5.848589 -0.41227275 -3.3305998 -5.754422 0.17569357 1.7798165 0.784851 1.0900323 0.30166858 2.162425 -4.303521 -1.6463953 -3.0682461 -0.73623574 -0.7751187 -3.414369 1.4595641 0.32435954 -1.0586112 -2.2773063 0.3698699 3.0542495 -1.8002623 -5.251189 -4.323512 -3.9214723 2.229305 -1.7426207 3.9299724 3.036406 2.109006 3.6419837 -0.63914055 -2.2042103 -3.6226482 -1.225594 4.318482 -5.036134 5.282262 4.690146 3.3857856 1.8146257 3.960749 0.1795243 -6.379375 0.90100443 4.1588564 2.6572907 -2.0974035 -4.037409 2.020761 4.0696616 -1.836299 1.3250703 1.3361835 3.500256 7.522881 -9.012947 -1.630909 1.3190265 -6.632923 2.1192808 6.939568 -4.368847 -8.956044 1.813711 -0.8504684 -0.78025675 0.71734524 -0.3320473 2.0464091 -6.278242 1.0652885 0.7558476 -3.992375 -2.0636404 0.79046685 -4.2310386 8.8737135 3.0825253 -2.7845602 -2.9234097 -0.623954 -2.5734649 5.284666 -0.01775087 3.6985433 -5.2273145 2.6182592 -0.047385797 -3.5594788 -0.6081963 6.1096654 -1.5532703 -2.8555477 -0.95533687 4.789253 -0.1359944 -6.3032594 3.3665032 -3.0781672 0.12195185 9.287133 -0.9855044 -0.25642088 -2.7923934 -1.0868188 -1.9870296 1.3675511 -2.161272 0.395549 -1.1361563 2.0966089 -7.1521263 1.4281238 2.373582 -2.500132 4.250814 0.48672578 -0.48020968 6.6373963 4.2387185 1.8172026 6.2230153 2.7396722 3.955187 4.1144457 2.1780367 -3.15872 3.7742429 -0.19566411 0.3010264 4.245266 -8.681729 -5.844 -3.2692738 -5.8729467 1.3754896 4.356199 -2.3289614 1.9181168 -2.3739038 -0.78742003 7.515041 2.0587502 -1.6935825 -0.13183938 3.1727781 -2.638504 1.2972246 2.371673 -0.2990416 0.49077708 -3.5419047 -3.32386 -0.09610959 -0.26492473 -1.1769294 5.546838 1.2325604 -5.6238484 0.21621409 2.0591807 5.2022386 5.478495 -1.2152537 -4.4955606 1.6536446 2.372409 -3.8567867 -0.65422714 -3.1547048 -2.146272 1.1916631 -4.954173 2.104353 -4.2599316 -2.2476797 -2.9572783 -0.5352654 1.8782603 3.4282737 0.7284166 -1.4494658 2.636353 6.572572 8.530483 -6.358221 1.4854071 4.3339868 -1.6568991 0.16270438 -4.499007 -5.238329 -4.558831 4.86287 3.5846844 -2.9479039 1.8343954 -1.9220136 1.1152604 -0.42976433 4.7581577 3.1596317 4.56965 -3.3483899 1.2003095 -3.0591254 1.3086926 2.089923 0.6077892 1.5687761	Metyrapone is an aromatic ketone that is 3,3-dimethylbutan-2-one in which the methyl groups at positions 1 and 4 are replaced by pyridin-3-yl groups. A steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitor, it is used in the diagnosis of adrenal insufficiency. It has a role as a diagnostic agent, an antimetabolite and an EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor.
45479415	-1.3342806 3.4417062 -0.7332933 -1.1176735 0.85234475 -5.7374763 -4.0326433 2.9065988 -4.2240567 3.0466912 2.7861683 -3.3747187 1.4372355 1.9539548 2.75166 -2.416659 1.3804463 1.6969382 -5.731917 3.1764822 -3.9773428 -2.0659094 -1.0175683 -4.97842 0.3034911 0.575941 0.92247975 4.430951 -2.3957856 -4.0115395 -3.494943 -2.5992181 2.189042 1.1005454 0.6461363 2.647097 1.3901539 3.215033 -0.816571 3.7119012 -2.065089 0.4881084 1.1764008 -1.3355181 -2.5241942 -0.5989784 3.9161346 -1.1972497 -2.173568 1.647053 4.534509 0.51390386 3.5164325 2.390999 -0.24296898 -2.0456686 -1.5527941 -4.8395514 -3.311423 -0.38646314 -0.32530016 0.5749536 -0.1470258 -0.5040242 -2.564983 2.2645266 -1.5477189 0.44887692 -0.118980825 0.6587177 0.6283537 4.213817 -2.831441 -1.0358752 -1.8682648 -1.1405618 -3.4965127 0.62449735 2.5129018 5.7722073 1.3653604 -2.6326373 -0.47281563 1.1485914 -1.1007061 -0.49266127 1.654644 0.2567721 1.5494797 0.20351034 -0.36555946 -0.82898176 -0.48320454 1.705725 -0.23577578 1.1021374 -0.8028474 -1.4735707 -5.8486347 -1.0077384 -1.8232484 -1.8280257 -4.1698093 -2.969791 2.6048625 -1.1928236 1.9381231 -4.110408 0.7050171 2.6278887 -0.07548109 -3.9529538 -4.242856 -0.57827866 4.851534 -2.8285742 5.8982325 1.0394258 0.16650674 5.140413 2.302668 -2.8613198 -3.4309118 -0.12893991 4.024235 -4.5244875 3.7231262 4.15 2.0111487 3.0791674 6.935621 -1.3585609 -5.6517696 3.0897312 4.5962143 1.7057207 -1.6248957 -4.805573 2.940692 4.9600487 -2.7106302 -0.35003716 0.4384238 4.731277 7.5111547 -4.81134 -0.334582 1.1920259 -4.2634387 2.7577822 4.933971 -0.9102939 -7.83744 -0.67227566 -0.7676611 -0.53774846 4.5616665 -0.374097 2.1913793 -5.202775 -2.46078 0.780067 -1.699828 -4.16919 3.7411695 -5.00118 5.0613403 2.6763592 -2.0161672 -0.6528696 -2.449994 -0.43335623 3.9943862 -0.844233 3.1086597 -2.0816581 2.2893457 1.0695052 -2.290821 -3.2968464 8.906939 -1.2326208 -2.3928878 -1.1007776 4.1505175 -1.3618191 -5.919528 2.532053 -1.3883429 0.52787477 7.6938767 0.8815628 -0.25235772 -0.8550929 -5.74616 0.6211511 3.5138128 0.20756751 -1.1805477 -1.8488071 -0.5941073 -7.726881 2.2103617 1.6161913 -0.65671235 0.5085018 2.3260221 -0.7458885 4.7239146 3.320246 -1.6186986 5.9100614 1.9030298 -0.2986359 6.1671715 0.086833164 -3.9531376 0.7565989 -0.7283577 -2.025861 1.6363978 -3.0351963 -3.8946228 -1.3607473 -6.9646125 1.232284 2.572025 -1.6507599 0.75923926 -1.6410506 0.3941241 4.36406 -0.28468212 -0.9837585 -0.8952263 -0.65360737 0.51971555 -0.6758045 0.71877754 -0.17702478 3.337669 -3.4010348 -3.2858236 -0.7023339 -0.092020094 -2.96464 1.9474018 1.5463531 -2.2261279 3.2191985 3.6214054 4.0316515 0.87847644 0.25715274 -4.12681 0.8231327 3.3808322 -5.4134164 1.4612498 -4.6695313 0.14175174 -3.5198345 -3.5804615 0.8966439 -4.553824 0.028757036 -0.10640427 1.4108517 1.0826598 0.85258985 0.0011354685 0.21045898 2.3393571 7.4671655 6.214707 -2.7786872 3.1904047 2.0421379 -2.3291025 -1.8802727 -2.8727655 -4.205184 -3.96677 1.9938289 2.1925898 -3.4945967 3.0792613 0.009888738 3.4159527 -1.2658279 4.382007 1.0433674 3.676211 -2.6846879 0.9699035 -1.9471878 0.9357247 1.3237098 3.607879 2.8069105	2-imino-3-(indol-3-yl)propanoate is a monocarboxylic acid anion that is the conjugate base of 2-imino-3-(indol-3-yl)propanoic acid, obtained by deprotonation of the carboxy group. It has a role as a bacterial metabolite. It is a conjugate base of a 2-imino-3-(indol-3-yl)propanoic acid and a 2-iminio-3-(indol-3-yl)propanoate.
71496458	-4.588953 8.408954 -5.577116 -6.2379127 2.8605077 -6.43147 -10.497832 6.8476076 -7.6775737 6.9086323 10.967324 -10.685468 3.3169417 14.043578 8.933573 -4.954778 7.3358274 -0.5820613 -16.828037 9.435514 -7.844864 -4.1190896 -2.5395405 -11.150919 -2.6978633 0.92870665 -0.20421234 11.622551 -1.8285064 -12.258869 2.241744 1.1294081 0.77817357 10.07786 4.8880596 6.451031 1.6215249 10.600434 1.4208647 -1.953124 -2.2411797 2.0894551 0.3170068 -7.318012 -1.7959179 -3.7080078 10.100486 -9.38092 1.9397515 6.1774416 9.401581 -4.363417 8.747234 6.502321 -0.03426598 -0.89088523 -1.444564 -3.7179563 -8.363421 -3.094098 -3.4870956 1.4661644 0.766697 8.659016 -4.93652 1.7920473 -0.78652453 -1.6882735 -1.9509203 2.2514336 1.1124434 0.8350406 -8.522652 3.139242 -5.907042 1.2803888 -7.836241 9.177862 13.566381 13.238659 -1.1401469 -3.708504 0.30398643 4.729379 0.51743156 -0.38349998 1.4341638 -2.333117 11.609899 -4.482517 -6.5174804 -4.242661 -1.2887614 1.7020487 1.6858821 2.255392 -0.75384265 -1.378147 -2.0607278 2.2673855 -2.616708 -8.900817 -7.657396 -2.0732334 0.71276164 3.3707957 1.6922737 -9.179848 -0.37381297 5.9721465 -9.306542 -4.3550386 -12.069817 -6.949357 7.9253297 -6.721926 3.3388133 7.6113205 0.51745814 11.202642 8.346133 -2.9073448 -5.6581397 0.35973886 14.564533 -14.184288 15.001636 8.133023 -2.5813448 5.658703 11.353773 -2.9814417 -16.943903 7.4133444 12.553277 4.3927336 -3.306042 -9.315867 6.9588337 8.865228 -7.4971232 -2.064543 -1.7324435 4.9510036 10.76755 -11.230439 -3.1730833 4.258436 -13.846017 3.0744762 12.560363 -7.3343725 -19.29586 6.869578 -2.0396254 -5.9344983 3.7353184 0.87395215 6.6395793 -12.626229 -4.4602013 -0.6349063 -13.273156 -3.0848699 8.424908 -5.917308 14.445363 10.832525 -3.3921099 -1.6993401 0.8230192 -2.6463575 10.673195 0.3836874 7.175722 -8.018737 6.721099 2.7369702 -11.019967 0.33649337 11.552267 -1.5802164 -4.519195 -0.8024184 9.234371 -2.8239138 -12.242413 8.327668 -4.530529 0.82374036 14.459536 -3.6760807 -1.4224473 -1.6478518 -3.074356 -3.8356385 1.9219731 -3.3086035 1.4463427 0.96630245 7.0024595 -12.125428 3.631783 1.6806622 -1.370565 2.2684278 0.6134453 -1.3898697 8.30297 3.8850634 -3.1608555 14.06511 7.4340067 4.300605 9.430275 4.8273034 -2.757608 6.4804664 -3.1277204 -1.7295008 3.4529037 -12.910144 -10.905285 -2.1149664 -11.605266 1.5760758 10.816991 -6.062475 2.464613 -4.847671 -0.14330938 12.02064 1.5052364 -8.020281 -0.9654598 5.2224755 -2.8661144 -1.1018147 2.0710473 -0.14400524 2.3127396 -6.5677576 -4.5125427 -3.0229192 -1.8733908 -1.0680875 6.4842386 0.7522073 -7.8420835 4.084109 5.0812635 6.602533 11.083096 0.85793984 -7.3250175 -1.0051222 8.08881 -8.536516 2.1441636 -10.462201 1.434211 -3.705176 -9.201831 4.3247557 -8.836282 3.998821 -0.55724025 3.189403 3.8451085 8.901423 0.6108825 -3.7708142 6.2284393 13.485812 17.157091 -10.559957 3.4266853 8.14135 2.713412 -4.1047025 -15.856841 -9.729475 -7.534522 10.531703 5.717344 -3.1498647 8.6380205 -3.6843667 6.1221967 -2.506495 3.9644322 -0.1491815 11.653973 -5.227031 2.6924312 -10.032653 3.1649766 7.522402 3.1377892 4.3241777	Osimertinib is a member of the class of aminopyrimidines that is 4-(1-methylindol-3-yl)pyrimidin-2-amine in which one of the amino hydrogens is replaced by a 2-methoxy-4-[2-(dimethylamino)ethyl](methyl)amino-5-acrylamidophenyl group. Used (as the mesylate salt) for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It is a member of indoles, an aminopyrimidine, a biaryl, a secondary amino compound, a tertiary amino compound, a monomethoxybenzene, a member of acrylamides, a substituted aniline and a secondary carboxamide. It is a conjugate base of an osimertinib(1+).
60837	9.160576 14.4191265 -5.919964 -6.9256034 -6.350113 -3.632376 -14.191578 4.636048 -3.3803906 4.3749223 12.093834 -14.673148 -2.5607145 21.22977 -0.36270702 -1.9461015 15.002553 4.0231557 -11.423014 8.854026 -7.404519 0.7644614 -11.664661 -8.47911 -5.18377 -2.4861727 -0.839093 18.013002 -5.4438376 -4.5949373 3.0500534 -1.3688481 2.4051373 10.581817 7.01017 0.8298464 2.9864562 6.766545 -2.119891 -2.9924128 -7.2266645 1.9567173 6.134202 -5.3261843 0.28946286 -0.76961946 11.398411 -10.800419 -0.6615213 0.487112 10.705813 -3.2836802 3.3863873 5.3345256 -4.161887 4.4473467 -5.359368 -2.6804287 -10.238827 -2.834361 6.236338 -6.191544 -6.4985585 13.461451 -1.6064811 -0.15460923 0.27012795 5.6078324 -0.7975326 5.1621947 -1.6852156 -2.9756124 -3.4581015 -3.399054 2.140776 -4.4119153 -1.9795341 19.80275 16.796278 12.6403675 -3.5110714 -9.9260645 0.07167402 11.449554 1.9321979 -10.423274 4.9615893 -2.365862 23.426052 -11.4082775 -2.206511 -7.3654604 -5.6956 -0.91496485 -8.107711 13.433094 -3.103143 -0.703968 -6.39123 3.6862683 0.4625793 -16.0506 -17.121134 -1.8740522 5.9017644 3.808848 -0.47442776 -6.197362 -5.452242 8.409671 -5.0788093 -0.74641573 1.4438145 -1.1934843 19.722527 -9.061373 -1.4859374 0.26701254 9.903912 11.459797 3.556397 -1.8045652 -11.652917 1.1450546 12.828352 -13.52753 16.008743 11.06105 0.87876284 10.163526 8.179898 1.831299 -22.188309 7.3237543 21.439293 6.475089 7.558178 1.0661763 7.280472 11.702447 -4.883505 -2.4801881 -0.47374684 6.933151 7.798113 -5.5019503 -9.266413 10.964611 -7.315119 3.0423498 5.3342075 -1.735588 -17.789547 0.3120429 -3.9483407 -1.3315126 8.587443 4.744068 3.858539 -7.4623003 -7.2274632 -1.504231 -16.765503 -7.4923177 -0.7325916 -13.816086 20.33272 7.49683 -6.2569494 -6.0054636 -5.2542377 -0.9475124 12.371373 -3.261016 -0.44330445 -0.55439556 1.2130275 7.5866156 -6.3383145 5.9933653 6.5922813 1.5432125 -9.925334 -2.0691152 8.459917 -4.39513 -4.627869 8.42685 0.31571695 5.2277036 14.714035 2.7759395 4.0701356 -2.7744188 -7.4362445 0.16633075 4.9233227 -4.954057 -0.48009497 3.7767305 10.445543 -8.948991 2.2065594 6.4574466 5.01741 9.658846 6.023764 -3.0041995 7.3756366 13.02424 1.3032503 6.1102996 3.1674788 3.0506473 10.97681 2.5190482 1.5876384 -2.9604306 -6.9130216 2.5737152 9.242921 -18.74731 -8.292673 -8.238401 -9.579628 -7.3261204 5.4692264 -11.061111 2.5690806 -3.9006796 1.4616921 4.674916 7.7748895 -2.7339106 2.2601671 6.618923 -1.1845009 3.2422824 3.5135803 -3.6051593 -0.11805278 -16.62124 -14.362747 2.2692122 -6.876416 -5.9973607 7.984791 7.765669 -9.117962 -1.4149812 12.042426 8.017989 12.353972 2.2306159 -8.179689 3.8656547 7.730982 -9.497317 3.240139 -12.633313 -3.4815922 -3.4640741 -10.509046 7.193709 -12.426631 -1.51899 -5.004897 -2.3983834 7.105363 8.106665 5.3612704 -3.4144456 0.19567746 15.496162 20.14949 -11.075898 -0.46285868 1.319234 -8.799471 -8.833406 -18.85291 -11.065299 -12.976608 9.035617 5.7338705 -10.115912 -0.683038 -3.509777 5.9361825 -0.9441542 3.7068145 -2.7111003 19.862022 -6.2146354 2.2357564 -14.51514 1.3522247 -1.9047737 1.0921463 8.154976	Irinotecan hydrochloride hydrate is a hydrate that is the trihydrate form of irinotecan hydrochloride. Onivyde is used in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It contains an irinotecan hydrochloride (anhydrous).
11146	7.2780085 10.749953 5.4485044 -18.943642 5.4470305 -12.031807 -7.9717755 16.010944 -13.837316 7.9149656 14.346567 -20.6118 4.073579 -11.576818 -6.4307184 -11.190051 -4.1529922 16.570316 -22.256935 -3.945715 -13.507875 -7.0704184 3.0755563 -33.83476 -5.395732 19.42801 0.3291989 20.968245 -16.413069 -13.613322 3.25689 -13.698341 -3.3924534 14.234973 16.037071 13.889413 -14.57237 37.561234 -4.915004 19.893564 -7.550939 -23.07602 -1.8089156 -7.859252 -26.407665 -2.3416214 -8.211482 10.201831 -2.0395882 17.534712 19.285755 10.479137 14.34622 14.835311 12.92186 -19.701004 5.0851436 -5.2970834 1.055217 -6.6059184 -6.487046 -28.78121 1.8131695 33.049263 16.848164 2.0675552 -2.340696 -4.1501856 11.297267 -3.5906072 -2.0002542 -5.530795 -12.403862 17.338322 -6.1929793 0.4170494 -3.1711168 15.685297 3.172411 4.4532256 -18.317415 -4.98996 0.554863 18.139595 6.5707083 0.0035740435 9.91146 10.253037 32.078476 -17.021105 8.124481 18.322319 14.891801 -2.4608624 2.3135457 -3.8225594 6.481812 -2.0658123 16.54873 20.389765 14.481348 12.306957 -12.427398 -1.2995703 -26.298578 13.934509 6.296604 2.0451658 8.415394 25.200634 -10.509325 15.870291 -21.164608 -3.5786304 2.8522823 -0.48243797 -3.857881 9.851457 16.211512 23.383085 30.279657 9.477048 -18.623438 -3.1960742 10.252391 -38.740215 18.610786 27.849823 7.050304 17.109995 30.745722 -19.235847 -9.905211 12.474658 18.587156 -5.426215 12.2471695 9.982507 34.335182 -1.0851524 -19.069408 3.1262605 -0.7949095 11.716036 29.311804 -40.212402 -13.517259 28.747774 -21.113424 4.590008 9.551058 0.988799 -16.270147 7.013246 -15.513312 10.707255 16.88878 28.622086 40.030132 -1.9296438 -27.680346 5.171212 -16.167706 -20.396912 19.989813 3.3146343 16.502718 25.913086 -13.804121 20.628454 13.085254 23.183838 -5.571413 3.5731077 -7.0957584 -2.4457562 36.34987 13.4632 -34.505817 -35.305042 4.3926153 3.6893241 -12.673259 4.5303345 18.881191 12.725381 -5.835215 3.400743 14.048264 24.355764 5.472672 34.62296 -7.4454074 -0.82487535 -2.0750864 1.2830462 2.9848514 20.350664 13.823271 5.1247888 -20.91243 -3.2965577 8.846881 10.468658 4.430781 -21.03371 3.168259 2.374879 -0.81752133 3.5514529 -13.364532 -3.5354145 15.616686 -25.29304 0.5144587 -2.0386062 -19.843012 -5.75091 25.147173 -8.439429 -9.324352 16.532951 -15.884504 13.2427435 -49.49732 7.0897183 -13.012546 1.656932 -18.817238 19.57828 1.4489691 6.0059795 -16.234024 -14.99751 2.418183 3.8346002 32.63768 1.371485 -11.777555 4.009608 -2.2155871 -8.050161 9.801492 -6.733308 7.9886136 8.433583 8.694367 -6.5610113 -10.242972 20.021713 15.576842 -3.9695873 -4.686623 2.648374 4.118676 -7.649738 15.6261635 -20.774801 -17.870237 -11.617899 5.023202 -15.82972 -0.2821734 -13.054212 16.710655 -1.5463747 -1.0434622 -18.53663 19.86612 -8.928265 -14.912761 -11.144259 5.6525736 7.893944 1.9504856 30.556843 -12.799932 -13.709911 20.292196 -11.074768 -14.05841 -4.0288773 -8.884145 -7.286356 22.824036 12.5172 6.048165 -4.7845736 16.42434 14.482448 23.731112 7.6785426 16.999966 0.31333035 11.322295 -20.203094 16.326925 -2.708695 11.457452 15.147068	Tristearoylglycerol is a triglyceride that is glycerol in which all three hydroxy groups have been formally esterified with stearic acid. It has a role as a plant metabolite and a Caenorhabditis elegans metabolite. It derives from an octadecanoic acid.
13967629	-2.2663789 5.167454 0.2288549 -6.7176394 -3.4632409 -9.788811 -1.6704239 2.3936737 -2.0817583 0.49430737 3.8957548 -8.746715 0.21358544 -0.42544648 -1.4556947 -1.1844485 0.31571746 -0.71152043 -12.674121 4.2714944 -6.2788706 -5.8223634 2.331455 -6.7907343 -3.6973295 -1.43001 1.1957095 11.236101 -3.5678205 -7.2497835 2.3490274 -5.7673655 -4.9330983 5.9698234 8.315448 5.5352807 -3.2493646 7.8019853 -1.2270635 6.281003 -4.1370144 0.0059569813 -2.6411326 -5.5505915 -10.1296625 -2.7862303 1.4857842 2.1834342 0.65827304 9.003922 8.169599 2.4195638 3.3481553 2.156332 3.965958 -2.0165462 4.39621 0.28396636 -1.6691453 -4.051121 -1.1824876 -7.9844775 4.2900453 8.598876 -4.6603017 2.9627893 6.639773 3.1927602 3.6148028 0.23527199 0.33084613 7.352341 -9.50185 3.5447855 -4.1903133 -1.5297751 -6.5964265 4.667695 2.4255779 7.644586 -7.535692 -1.578002 -4.656786 5.0040994 5.032742 -6.238814 0.39941233 3.499628 10.07538 -3.516466 -2.3368835 -0.7892762 0.8375826 4.442351 -1.6003371 3.4052148 2.1045806 -0.5487611 -0.2624134 -0.6050331 4.330979 -2.3106754 -4.4727983 -4.47217 -5.1544805 -1.8600076 -4.363492 -1.8460536 -3.2066147 5.6372066 -4.6466565 -4.5649295 -7.845954 0.83482933 0.7344966 1.2816948 -0.104952455 5.5881 1.461644 3.8760836 3.8349214 0.30899954 -2.2354705 -1.1522784 0.5365468 -9.198636 12.045004 11.212718 -3.247829 2.2731607 8.740977 -1.4821472 -8.0291195 5.4185076 6.072363 -1.723351 -2.4989657 3.8521006 13.13518 2.8182702 -5.282876 -1.6537626 -6.56353 1.9967632 8.677535 -12.641638 -0.8984621 5.484736 -3.6343508 0.71936136 1.5184894 -1.2431319 -9.84413 3.222799 0.393983 1.5041115 6.9601817 6.8856463 9.517321 -4.4073744 -9.083938 0.5831436 -1.97515 -7.3279405 -0.23085068 -4.1548815 10.573036 6.3664436 -3.7130728 3.5358136 0.9120226 7.960872 1.6452353 3.67295 -2.246128 -2.1784725 9.344229 6.733438 -8.142401 -10.251985 2.4107509 -2.3694334 -5.9481435 1.9955292 4.2129393 2.6636007 -5.942918 4.1485405 4.101495 6.417688 6.524639 11.459307 3.130734 -2.1656308 0.23888277 -2.48362 5.6148434 3.671719 2.6708496 0.6226005 -5.860407 1.1520096 2.8328054 5.481792 0.99296623 -0.44695222 3.4498324 0.06733859 3.4905915 3.697462 -0.3398887 -3.3753974 -0.39426363 -1.5840523 -1.3250605 1.3438627 -3.3914907 -1.3076721 6.4225965 0.5639664 -2.177424 5.355497 -4.5889893 5.8618355 -10.485756 2.9724467 -4.2719736 5.1556964 -6.1209826 4.1893253 6.019521 5.5424633 -5.4744925 -5.8393908 5.956693 1.4064995 8.407663 -0.66321534 -5.322633 -1.795257 -1.1777225 4.647508 3.005187 -1.835414 4.0359635 -1.112908 -2.3282366 -0.23805757 -5.192095 -0.9598211 6.9410977 1.2938901 -3.1097174 -0.05400656 -0.15693401 -0.5744204 5.9371705 -2.744353 1.0183986 2.6875315 2.890314 -4.906149 1.3172355 -1.6105736 4.4497967 4.303077 1.8329706 -0.38379186 3.4554887 -3.139365 -0.61792266 -3.0629296 1.6424298 4.1873164 7.865052 4.6487284 -1.3927572 -4.7823915 0.4279803 -3.258178 -5.681193 1.6838013 0.12731771 3.0385106 4.388932 3.3101122 0.7668818 -3.8584526 2.6356962 -2.5162535 7.5501423 0.342026 7.0942783 -9.236301 -0.69736516 -12.93192 -2.1138406 -0.865724 2.1495037 3.7025774	(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid is a (3R)-3-hydroxybutanoic acid oligomer resulting from the formal intermolecular condensation of the hydroxy and carboxy groups of (3R)-3-hydroxybutanoic acid to give a chain in which four units of the monomer are linked together by three ester bonds. It has a role as a fungal metabolite. It derives from a (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid. It is a conjugate acid of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate.
25201076	6.259159 8.457731 -0.17296445 -2.240747 -3.3846023 -5.0315757 -10.2142 -3.577955 -1.7033616 3.0840847 9.144924 -5.4722323 3.4483936 10.16502 3.8358397 1.4224402 8.816162 3.47608 -4.917188 6.1770983 -1.4538776 -2.1304939 -2.9660254 -4.151495 -2.9883802 -2.2717128 -2.1043563 9.166343 -4.4301157 -3.8981736 1.2661084 -2.9570909 -0.11680658 6.6041636 3.0784807 0.51993906 -0.93892646 6.640745 -0.20688176 -1.7843071 -2.6092927 2.840934 6.58563 -7.83848 3.2747703 -6.6083736 2.8089736 -3.1860943 -1.5419909 1.0201479 9.655203 -5.435132 3.6093044 3.7126036 -1.7644107 3.2055082 -1.8970084 -0.40889966 -4.3763247 -0.068213716 2.6732852 -3.6244564 -6.957303 10.945019 0.67647016 -3.2589633 -0.8461482 2.0126262 0.5261089 1.7171571 -3.4256785 0.84839284 -3.8512993 -0.7761562 3.1461854 -3.3004665 -4.2876096 11.727071 7.935424 10.544203 2.3456156 -3.7631092 -1.0374004 8.169214 1.0175025 -6.6929874 -0.09532711 -4.9236884 12.278328 -3.0418544 1.9546486 -0.7885406 -2.1880765 2.126674 -0.75929165 6.915077 -0.64553696 1.3263034 -4.535208 -1.3320858 -1.4767756 -8.531179 -7.621098 -1.3284057 3.636271 4.0945725 1.4091779 -13.381064 -2.7349925 7.591907 -2.7020109 -2.8563457 -2.9754305 0.7904502 10.130915 -1.0563376 0.7116983 -1.3071158 3.815739 3.4348178 2.9938605 -0.79142046 -6.3326383 -0.7494039 12.338612 -11.861755 9.747192 1.9005214 3.4924428 7.162158 3.1179838 -1.0135701 -10.040148 2.719171 9.010682 5.4629116 0.84943515 1.5592654 3.9229023 8.505811 -4.5075574 -0.3664426 -0.8712498 -0.71038586 4.662642 -5.055628 -4.6855307 3.5661678 -1.8615535 3.9055486 0.84699595 0.43488973 -11.679279 1.0428514 0.6237384 0.33971816 3.369353 3.0557282 4.454658 -4.4892063 -2.9870925 0.22418478 -6.3236847 -2.06889 1.7295742 -2.4056635 9.896872 5.8656793 -8.402957 -2.8919232 0.095815584 5.2512035 3.2439413 -0.6421865 1.2981398 -1.4260296 1.9824874 5.4719043 -4.6692595 3.384976 0.54834247 2.0170267 -7.219738 -4.011066 5.845282 -4.580059 -10.671525 7.3418202 -0.17285255 3.090434 7.9936395 2.7250051 1.2055609 -4.105638 -2.9694724 -1.88505 9.313782 -2.63793 1.688081 1.954435 3.213459 -5.0183215 3.4516077 5.3266964 3.3612878 3.9194322 3.6434274 -0.1976263 4.1903834 7.7856503 -3.149952 4.2721696 1.8436075 -3.8324585 6.4166093 -0.4817878 -2.5253859 -0.73339784 1.132086 0.14084567 8.846771 -10.010541 -3.313955 -3.8866591 -6.7589602 -5.735602 4.514875 -3.1818275 4.0324826 -1.1489949 5.093241 8.028088 3.7102883 -5.6066117 1.9024434 3.8190916 -0.061292402 1.5833875 -1.6627817 -3.7032034 1.6226025 -4.391371 -4.2078767 1.7927072 -7.4907002 -5.878136 2.9630034 3.9592516 -4.346255 -0.6647724 3.304329 4.550692 3.6030679 -3.2935317 -0.24852121 3.2146275 2.249462 -5.37472 2.7801034 -5.6225176 -3.8619127 -1.4062297 -8.1898775 0.22067977 -6.997321 -3.150947 -1.964761 -1.545383 4.5537667 1.9583458 3.524646 -4.371823 -1.2435359 12.069183 8.252498 -6.709418 1.8700573 5.644203 -2.567166 -4.662677 -11.768681 -7.70805 -10.029952 6.0582256 5.236244 -3.4263122 1.0205036 -0.5917901 4.6133533 -2.1516113 3.0862308 2.9082472 13.551568 -1.0171264 1.8142554 -6.7739058 2.474633 -5.401576 0.4821385 8.162785	16-methoxytabersoninium(1+) is conjugate acid of 16-methoxytabersonine arising from protonation of the endocyclic tertiary amino group. It is a conjugate acid of a 16-methoxytabersonine.
86289856	2.040862 5.072873 1.1916494 -7.074808 1.905651 -10.029905 -1.5246562 5.730238 -1.1329572 4.2948856 2.8946528 -9.244681 -3.5433412 0.14635088 -0.33848938 -2.1531575 0.46956885 2.7172787 -16.64037 3.7676995 -7.9930696 -10.329128 -3.0563223 -14.479295 -5.8286476 7.9729533 1.1082242 11.09753 -4.896256 -6.101268 1.7407534 -4.6725163 -0.24442442 8.437896 11.959431 6.4061937 -6.6924863 17.218857 -4.1373677 6.4108253 -7.4347706 -6.345627 0.045778558 -0.55435836 -10.087779 -1.0567297 -2.5427327 4.068965 -0.13870127 13.121538 8.0035715 1.8397474 8.134868 3.7719312 8.475983 -5.94446 0.8586791 2.7951121 0.40371892 -3.1833286 -0.6256037 -12.553932 2.1662505 14.726681 3.982845 -1.0014663 0.7337217 0.41575426 2.660935 -4.799804 0.061689913 0.62622845 -7.7716284 8.539747 -1.5889847 -1.6528631 -5.9264803 9.586482 1.4618962 3.5279105 -11.878176 -4.7558784 0.37705496 7.1273003 4.557268 -3.8133576 5.6402617 3.2039077 14.476241 -6.310428 1.286111 6.0902205 5.117846 -0.66576886 -0.17695543 -1.8215667 2.1974409 -1.4654218 4.656097 5.074865 8.301267 3.7314742 -8.462232 -2.996336 -3.4806945 6.955729 -1.4618847 1.7459528 2.507519 11.298811 -7.762038 6.207068 -5.7863283 -1.2745266 6.733736 -5.285515 -1.8710515 5.8454833 8.508192 10.691754 12.372265 5.2931194 -11.469404 -2.439308 4.5255337 -19.312778 11.505933 11.98355 -5.1592784 6.72815 10.723156 -5.779904 -9.035416 8.637268 12.470677 -1.597463 5.938792 2.9618804 17.194496 3.0602899 -9.830497 0.85546607 0.07340494 6.392542 16.365637 -15.653091 -8.001844 15.854459 -11.524646 2.69497 6.2703366 1.1504464 -8.919599 3.3731256 -5.9958186 6.0303183 12.646156 13.243597 18.822313 -2.213569 -15.4100485 1.9373708 -8.045759 -7.0332294 7.0844836 0.22630405 14.817768 11.62471 -7.592826 6.4507794 6.1783605 11.806508 1.1140563 -0.33881196 -3.3756225 -0.86916906 17.428562 9.115677 -13.081418 -13.240777 -0.93756306 0.9770848 -9.184474 1.7102541 7.715953 3.9487987 -2.665534 -1.9772135 6.668803 9.019427 6.061752 14.566814 -2.3224187 0.16170907 -0.4850082 4.3385577 1.6328696 7.0938 6.351302 2.393082 -7.128725 -0.62865657 5.6470027 8.20397 4.105083 -8.537206 -0.11566971 -0.3166614 -0.10365298 3.455218 -1.3952135 -1.649409 1.3329543 -10.494981 -1.0740877 1.7247944 -7.2823853 -2.1100812 8.346487 -5.957496 -3.8095472 5.2622404 -4.4977007 7.315008 -19.248867 -1.2735777 -8.4686 2.5254703 -4.8982005 8.213284 0.59510523 2.643948 -4.2990236 -3.7138553 -0.26772958 0.4846343 14.689797 1.0786278 -8.491918 -1.9708846 -1.9569476 -3.8292408 2.1650167 -2.2125604 7.483836 3.6001716 2.2785735 -4.175381 -4.871618 4.1537414 8.18493 0.48163885 -3.1585429 4.818829 1.9642396 -0.2964089 7.4121428 -12.285811 -8.165153 -1.9989165 -2.2029808 -7.389421 0.059261203 -4.4556746 5.5413666 -1.4923226 3.1814177 -6.7286696 9.905712 -3.5900087 -5.276406 -2.9949758 1.4846766 1.5101287 6.497338 13.618013 -5.0576973 -7.9753666 6.706665 -3.0769744 -5.6583743 -3.1237543 -0.65426564 -2.4804637 9.743385 -1.1880468 -1.300032 -1.5598158 10.033811 4.9250965 7.517913 -1.2562782 11.944917 -1.6740924 3.0852392 -13.73136 4.9646544 -2.0287528 6.6807857 7.4804683	Bhos#36 is an omega-hydroxy fatty acid ascaroside that is oscr#36 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#36 and a (3R)-3,20-dihydroxyicosanoic acid. It is a conjugate acid of a bhos#36(1-).
5486692	3.306035 7.9290166 0.37553954 -12.258233 -5.339438 -11.96332 -3.9056704 1.5260696 -5.621507 0.5061687 8.665906 -9.260673 0.88491774 -3.1509743 -3.15058 -4.7399454 3.108265 0.047807798 -8.174048 7.47202 -10.192368 -5.5489264 -5.6964335 -8.745898 -6.956671 1.0689178 6.1229615 10.335263 -4.1240826 -8.383518 2.169697 -5.196346 -0.9143325 11.806474 7.2885747 5.459233 0.2848129 5.0714445 0.18330672 9.890479 -3.9502327 -1.2763938 0.4608894 -1.8538574 -9.800776 -2.0885231 2.1386178 -0.3564138 -2.5209293 6.9083343 8.75696 2.356337 1.0630754 4.690016 6.5605445 2.14406 5.490514 1.6265624 -3.7161236 -2.6269305 0.010789081 -6.3640513 6.9665976 9.321246 -7.390531 4.3135743 6.6187277 5.629003 3.4329734 1.5296534 -1.3021647 10.411844 -10.678383 -1.8656442 -4.7192073 -3.1007304 -8.312091 2.5166235 3.3083336 12.263765 -10.860639 -6.1078873 -5.249372 10.44954 7.277757 -8.700658 -0.4525586 4.5797396 12.955416 -1.6898426 -1.026653 1.1678582 -2.5339513 9.67226 -3.0366824 7.038901 0.38092744 0.9012439 -4.6381645 1.3912221 3.321902 -2.5428362 -7.638001 -5.01301 -0.5592993 -3.7212477 -7.8366823 -5.7266617 -4.46287 11.495765 -6.494218 -8.054136 -7.536004 4.4837976 3.0500605 -3.4041145 1.8368549 8.005955 2.3453898 7.23853 3.6213923 -1.3140395 -3.9610753 -0.45553055 6.622402 -12.60796 16.666624 11.136165 1.640481 5.631439 13.310302 0.595534 -12.955213 12.59795 8.230123 -1.4122702 -0.839297 2.2712002 15.560788 1.8866279 -2.4614935 -4.0470443 0.44819793 5.9637427 8.328861 -14.906391 -3.959435 8.112047 -6.654916 -0.50695366 -0.29461712 -0.21537563 -5.6657925 2.905742 -0.045526683 -2.8522785 6.53872 4.2580543 9.445242 -5.4988995 -14.00952 -0.6748041 -7.587296 -9.30253 -1.6220814 -9.670894 15.794005 7.5594525 -9.368808 0.48952496 -4.4349823 6.7407346 2.7556448 3.4877 -2.149143 -6.513806 10.460077 14.242288 -14.200481 -14.276366 8.616465 0.8590764 -5.29037 7.3831663 7.239881 2.6888697 -4.9963427 5.567815 1.9021983 9.797517 9.659524 8.52139 4.7252436 -7.9079843 -2.713609 -2.9179544 6.502997 3.5786939 2.5042448 0.23756242 -2.881501 -2.8288908 3.7668884 8.583581 -1.1195287 -0.2803911 7.965508 7.789909 3.0664165 8.133322 2.3658013 -3.3253791 -0.006445065 -2.0734587 3.891979 5.2975144 -8.576329 -3.849242 3.0054903 3.7710392 4.04985 2.261295 -6.812891 1.304678 -10.05627 0.8521814 -2.4442816 3.4440076 -9.300931 6.5351458 2.0948336 1.7727005 -10.333349 -4.8995614 7.721062 6.2991643 5.5237017 0.5464736 -2.780791 1.5745931 2.6370683 2.253808 -1.9259877 -0.65953445 -1.3010627 -5.4745307 -0.43767446 0.79219985 -8.172872 1.5863729 11.199425 3.273136 1.3572776 1.1422452 -3.3007777 0.72116154 7.8539996 -1.4346225 3.366276 -1.5400289 0.93139184 -6.0020185 -2.8117223 1.87323 1.8854647 0.85645103 0.17627573 3.5988755 8.6728115 -4.7560787 -2.7813756 -2.694432 3.5934978 5.6329 10.717841 -4.4067574 -2.1293404 -0.5900211 -5.8690767 -2.4663668 -10.359964 2.38148 -2.3251452 4.5118556 7.6059794 0.07687366 0.0610767 -0.99190575 4.926974 -3.5539122 13.406051 -1.0844164 9.792359 -7.495734 -3.697202 -11.180329 -0.6011747 -0.5694914 4.5707674 4.999873	Methoxysuccinyl-Ala-Ala-Pro-Val chloromethyl ketone is a tripeptide derived from methoxysuccinyl-Ala-Ala-Pro-Val by conversion of the terminal carboxy group to the corresponding chloromethyl ketone. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibitor. It is an alpha-chloroketone, a tripeptide and a methyl ester. It derives from a succinic acid.
91828224	-12.330876 32.254665 19.028002 -2.9042556 3.7139654 -89.548225 10.534313 -1.4245529 54.4061 19.836227 -1.622281 -22.344624 -43.004723 28.218962 23.860088 -14.503376 23.685312 -39.62939 -106.85345 51.59547 -25.876839 -66.65201 -51.086872 -23.041851 -40.71955 9.821546 12.371998 27.90903 6.7179937 -26.838688 10.859304 -8.736667 13.7962675 39.626995 76.10699 -0.095626146 -23.377764 46.961517 11.384322 0.2802984 -49.517754 18.692066 -9.099787 5.3224897 -13.718243 0.3417469 -4.673349 32.935474 -5.096235 95.03278 32.794514 -14.532243 45.74906 8.070481 69.511086 0.04822676 -17.531862 44.027905 -17.67381 -10.791092 19.8174 -33.146374 4.236747 24.901716 -27.96245 -0.50816655 20.330122 17.546041 -2.9669926 -34.013805 3.1274095 21.134361 -46.043854 20.245638 -0.13185489 -29.878492 -77.59612 50.981064 -4.473513 10.883911 -42.37997 -32.60367 -24.671246 12.996773 25.823526 -10.27557 41.157883 13.18753 36.608982 -15.736662 -5.4020457 -0.63937587 -1.7772152 16.205898 -8.56135 -23.717617 39.156998 13.140234 0.18511398 -16.4288 44.060635 -3.0508144 -62.498856 -2.629655 39.90051 19.01485 -5.388975 5.5498285 8.266178 23.45271 -32.935307 28.795622 17.6258 -9.141882 66.232185 -42.856056 -20.402365 23.622868 46.71617 36.997246 42.937366 16.017141 -52.558125 -16.230886 30.859844 -89.31863 73.63988 36.29879 -55.240932 36.726547 0.20866543 19.038889 -56.083466 75.88571 95.70853 21.007566 23.397606 -15.7350235 70.41171 61.89501 -38.283585 -0.86079395 17.158459 20.695162 100.79357 -35.914375 -34.6607 74.350586 -57.346928 10.516945 40.127956 19.53409 -43.11739 17.868305 0.11066364 27.004917 83.05128 46.936275 90.13755 -18.831152 -83.993904 3.52586 -40.5444 -2.492474 27.68228 -12.266356 126.65942 34.730637 -50.180428 0.027883522 35.827553 49.99603 38.175972 -11.75823 -14.851736 2.1294956 60.280758 57.806007 -14.406324 -9.997143 -48.356236 11.335538 -43.988632 1.485901 5.5389175 -16.304728 13.808924 -37.218895 16.293438 -4.3677645 29.86333 23.90233 11.004895 30.976168 3.4839075 33.765137 7.846562 4.2316093 9.757004 11.447885 3.6207998 -7.66777 24.877663 61.569134 24.515532 -5.2669387 -10.940504 2.9666057 -3.078145 37.13866 8.852692 -12.842671 -34.79169 -18.858366 -23.647306 38.41723 -10.874502 0.36278826 22.739813 -27.40481 -10.746086 -3.2298975 -3.3737557 43.30219 -18.971386 -43.239307 -44.262775 15.142961 20.553978 23.663046 -0.32903284 11.70241 12.26469 5.9621496 -10.091159 7.197253 49.749043 -4.2056375 -63.788593 -28.031576 -13.5858555 -5.67298 -0.78920215 -12.466818 37.906578 11.160183 7.2218347 -32.87994 -12.25832 -8.418086 15.359844 15.041023 -28.741005 24.621895 29.240744 37.92899 0.0007676482 -67.09139 -29.561174 16.4263 -31.744055 -30.669777 12.359136 -6.642852 9.989415 -20.072712 31.799944 26.485552 45.995857 -10.800255 5.0301366 3.3488207 6.350349 4.560721 69.93265 63.89063 -7.5965476 -31.36164 34.007927 29.917381 2.538766 -13.145498 10.115156 1.4173046 45.424202 -41.082577 -26.292347 -17.717993 55.2027 14.923864 23.807072 -26.828978 78.63759 -6.7444553 21.734741 -67.528694 -12.168827 -16.958706 38.515495 17.716448	Alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
76953	-1.6221957 2.4490542 -3.5425987 -1.7889569 0.43778136 -2.4940233 -3.1468492 2.2939765 -1.8470913 2.5747511 1.8288422 -4.9073873 2.0961328 0.7493025 1.4024231 -1.7812316 0.96837354 -0.9090148 -7.6842775 2.8705103 -2.1798742 -1.2126948 -2.2040825 -2.4566715 -1.5505251 -0.73479784 -0.118058994 2.0034251 -1.8794131 -4.4560666 -0.6476005 0.37398732 1.4512409 2.8621812 1.5429695 1.3637602 -0.7076954 1.8023591 2.8375576 0.96163225 -1.7473379 1.2368977 -2.9537933 -0.36227167 -2.8084466 -1.3171582 1.680843 -1.3363007 -1.500951 1.9462306 2.422867 -0.6004581 1.540048 2.0467954 2.035296 -1.330644 -1.4348983 -1.9217495 -2.9041395 -1.4074237 0.60767335 -0.41494226 1.5086168 0.6443376 -3.1201212 2.1291542 0.75781655 2.0520759 -1.7359593 1.9833453 1.6393673 1.4843187 -4.8683076 -1.4524522 -2.1618958 0.28193572 -3.5501838 -0.36016405 2.6057906 5.9328995 -0.8520698 -2.219677 -1.426259 4.8452687 -0.6295193 -0.2929299 1.4331784 -0.046866104 1.9001714 -0.96300346 -2.7704406 0.18397537 -1.4701947 1.2428067 -0.4642254 0.34388945 0.5254914 -2.3414965 -1.5352207 -0.010420173 0.41769695 -0.5750573 -3.232482 -0.8625531 3.0526583 -1.7948055 3.014687 -1.5877641 -1.3569207 2.9595697 -1.8406564 -0.30752003 -2.936951 -0.7476254 3.2011874 -2.3189533 3.263998 1.2682778 1.319174 3.503386 1.25419 -2.495797 -3.0077367 -0.3615466 2.6529417 -1.8855852 5.800257 2.797242 1.4706186 2.6896515 4.724256 -1.0988221 -3.9220545 3.951378 3.0787952 -1.088725 -0.6810098 -3.2049575 4.8376665 4.4218984 -0.17651962 -2.2618544 0.721254 2.953789 4.6225924 -3.0273788 -2.1302452 3.4463441 -6.221986 0.012535337 2.469748 0.6884765 -4.7421665 -0.33960074 0.42339697 -2.1345544 3.6927161 1.2120258 1.7857845 -3.2930486 -1.8709469 -0.05570692 -3.2619998 -0.7226885 3.3182752 -5.044141 5.055613 2.3633504 -1.0641973 -1.9372673 -2.1909904 -0.60359204 3.6665 -0.9027083 2.1572402 -1.2344923 2.0218892 1.141592 -0.7306399 -1.6991025 2.9734478 -1.4180703 0.3378269 -1.5168711 3.3983173 -0.6260908 -3.5999463 1.2664257 0.104009256 -0.012759959 7.8612785 1.4110652 -0.31625512 -1.0329343 -3.959701 0.27808094 1.1649141 -1.2164077 1.115721 -1.865567 0.39370486 -5.415481 1.9141991 2.1019578 -0.77216077 1.1380694 1.4104303 -0.36625123 4.0076737 2.6010096 -0.7652469 5.0738964 3.0064566 1.7239377 4.41347 3.126827 -0.6133404 2.9597836 -0.91383505 0.6353283 1.0103312 -4.7168255 -2.5113509 -0.5609821 -4.9021974 1.3044002 2.1606572 -4.950045 -0.013669446 -1.171135 -2.1747353 2.4304729 -1.1879957 -1.8032919 -0.03741507 2.3577518 0.32649755 -0.90143746 1.6224366 -0.4392348 2.6647446 -3.1574228 -2.2108269 -0.084553376 -0.46624696 -2.3801253 3.1479337 -0.08022131 -0.07985444 1.7343422 2.5821536 1.3362259 1.6661162 1.6807708 -2.285499 3.0835342 2.1515915 -4.9354005 1.1757958 -2.6690788 -0.21556583 -2.9693537 -2.9859004 0.23221026 -2.4313161 0.80082047 -0.018567665 3.8782222 1.4740925 0.48473296 -1.9480561 0.3951225 2.4446583 4.482578 3.1661656 -4.535127 2.3461251 2.4034276 -0.04765117 -0.96112365 -2.3502898 -3.1111124 -1.4188174 0.76836276 2.7014887 -2.8786743 1.3926803 0.1651248 0.67008585 -2.6981719 2.599902 -1.1976213 1.2307302 -1.5639745 0.84269357 -1.8649107 1.1443769 3.126778 1.6451677 1.3486886	MTIC is a monocarboxylic acid amide that is dacarbazine in which one of the methyl groups is replaced by a hydrogen. It is the active metabolite of dacarbazine, and is also produced by spontaneous hydrolysis of temozolomide in the body. It has a role as an alkylating agent and an antineoplastic agent. It is a monocarboxylic acid amide, a member of imidazoles and a triazene derivative.
6688	-1.8742838 4.367859 -3.384134 -2.6396625 -0.02549541 -5.523781 -3.9291108 2.1935458 -1.2916553 0.23833896 5.1539736 -5.439385 1.2705 7.901525 3.9115832 -1.177815 3.5229163 3.0254407 -8.253543 2.6618173 -2.0540996 -3.640527 1.5124671 -4.2918544 2.2364998 -2.0003839 -0.9697238 6.450877 -1.755157 -3.3490596 -1.6732042 0.010546751 2.5316892 2.4210443 0.33679518 4.0694466 0.76578605 0.78383225 0.707853 -1.672612 -0.5131451 1.011842 1.0452667 -5.9794292 -0.3402093 -2.4088273 7.0738125 -3.2153032 0.43852398 3.5113595 5.8374443 0.8046087 1.9280086 3.8647213 -3.4732895 1.0152714 -4.9376955 -5.098567 -2.736254 -0.44590524 -2.54556 0.49242288 -2.2380629 0.3853039 -2.631052 0.8536498 0.47101188 3.1898594 -3.471223 5.9756083 2.5462856 0.38759238 -0.14300275 -0.08300407 -1.2724514 -4.3092875 -5.1522813 7.799773 7.600348 8.617635 0.99127835 -3.678434 0.8777666 0.5005481 -1.4793309 -1.0117277 0.73884654 -4.1863194 7.0070143 -2.9705741 -0.7930206 -5.4349113 -1.2350888 1.0237525 0.7222736 2.3475854 0.92922187 0.25926426 -5.2652354 0.39106846 -1.9330482 -5.3566704 -6.5984564 -2.0756922 6.003652 0.19225638 -0.76138043 -3.0555952 0.990151 -1.2997386 -3.1357658 -4.4176397 -2.6471066 -1.2986048 6.2382584 -2.75142 2.4163902 -1.4393479 1.7407106 5.2754316 2.8886228 -0.40113017 -5.9099307 -1.6474124 7.6096334 -4.4147425 4.1215487 3.6776905 -1.4355652 1.4628608 3.716977 0.72379285 -6.881985 -1.057441 8.049905 4.9457417 -1.6279624 -3.789321 1.4688623 6.9987545 -3.0352418 -1.0738112 -2.527973 3.665251 7.9560843 -4.2193594 -2.7604928 0.1450525 -5.731015 1.1642127 9.193829 -4.537741 -13.170625 3.2965558 -1.8266476 0.4600629 4.597716 0.12049949 -2.9082613 -6.869728 -0.26218998 1.096007 -2.9662817 -1.5090239 5.5336757 -3.1677668 9.591587 3.286663 -1.9216809 -5.00016 -1.2206591 -0.5888458 5.026009 -2.095099 1.289103 -2.6095064 3.572314 -1.0153916 -3.3549016 3.5982103 5.3779955 -1.8248909 -6.5478034 -3.2891312 1.8109828 -1.4251618 -6.505639 4.6907105 -1.4024563 -0.4215421 3.3695834 0.13009076 1.1010823 -1.3855054 -7.282437 -2.0036516 4.300522 -2.2336204 -1.3435545 -0.48394394 1.0040768 -9.735704 1.7205851 2.8269916 0.7984304 1.6972768 -0.29951566 -3.5821152 5.6236672 0.7008832 0.16072217 8.638756 1.1217438 1.8065423 3.5306025 0.12605768 -1.0680398 3.5404203 -0.2050044 -3.0818117 1.8137088 -7.4868717 -3.2781422 -1.4784204 -5.82639 -1.0772033 6.1933193 -3.1130614 2.1940467 -5.197202 3.8437119 8.004507 3.3920379 -2.2660441 -2.9559646 -0.6769362 -2.7030296 -0.1238215 1.90644 -3.164221 -1.2814835 -6.6747665 -5.7898397 0.078688994 0.46858996 -4.014505 3.3458076 -0.9148998 -2.3623056 0.7892896 2.465522 5.7451277 2.9015665 -0.82766944 -2.2247753 -0.67438257 2.9711854 -4.6283016 1.3313694 -5.094439 -0.16976392 -5.4610214 -6.2324543 2.9784684 -4.6213846 -0.38877952 1.2063973 1.5199687 0.5431079 3.694944 2.8470628 -1.1734766 0.46917593 9.19959 8.009724 -1.5256026 4.0765786 3.7864776 1.5273368 -1.8811493 -8.855713 -7.402036 -4.6565843 6.4051576 4.8691845 -4.6115866 2.8967469 -0.42431635 6.4750876 1.2140892 -0.5077386 1.3246157 5.800494 -1.4365225 2.0310142 -4.1055636 4.160378 -0.75285596 1.7462584 5.5773973	Quinizarin is a dihydroxyanthraquinone having the two hydroxy substituents at the 1- and 4-positions; formally derived from anthraquinone by replacement of two hydrogen atoms by hydroxy groups It has a role as a dye.
56052	-2.4261942 4.741238 -0.7931057 -6.0774 2.7133393 -6.906765 -5.5523653 3.8587935 -7.0682383 1.9475485 6.756756 -8.4441185 2.4478004 6.5032682 4.373641 -1.3095273 -0.023688689 0.78388333 -9.389017 3.7808342 -6.414363 -5.0364776 -0.6219331 -8.832863 0.44602448 1.3287015 0.9849461 7.95846 -3.7527668 -3.683298 -0.111646265 -3.1492872 1.2395787 3.337098 0.7707778 5.4838433 1.5999533 2.6038854 -2.2218232 1.0889363 -3.2906263 -0.35795587 1.3538082 -4.7549 -2.7962453 -3.0154488 7.270006 -2.1122825 -0.8729643 7.6979337 6.340878 2.8712842 1.7262766 1.8960162 -1.5733539 -0.6462972 -1.5016973 -3.0120385 -2.366701 -0.6799693 -3.8179574 -2.6966803 1.5419058 2.756916 0.7048289 1.1700172 0.24781173 -1.0653087 -1.6974319 2.6635578 1.1239336 3.6767883 -1.9446956 3.0144541 -3.308291 -1.7692654 -4.2193317 6.7556367 5.513203 7.15441 -0.3275752 -2.7011118 0.99630505 -0.43228346 -0.07531688 -3.2106032 2.9007056 -1.2916884 9.997146 -1.7769691 -1.2722671 -6.3579516 -0.47651485 1.0785241 1.6362303 2.4839554 -0.64704937 0.9797836 -7.127961 1.795573 0.7947054 -3.1726644 -6.7107635 -4.3287086 4.3437576 1.15288 -1.8655505 -2.8180237 1.3297411 1.4944403 -4.714546 -6.334523 -6.094206 -1.0906332 6.4441214 -4.575353 4.610816 1.0198057 -0.08430487 6.3123612 1.5492575 0.7381329 -6.2706413 -1.2581115 6.8820324 -6.9563394 3.9442332 8.412123 -1.5697653 0.79190516 6.558909 0.51757437 -7.0499606 0.85521966 5.3762403 1.580102 -4.335263 -3.4498527 5.5677657 1.5666741 -3.8385756 -0.8257261 -0.21434033 4.404684 9.939951 -9.757617 -0.63787806 1.8551183 -7.7243037 2.8071785 8.000962 -4.510738 -11.942685 3.5607955 -2.6712027 0.9376414 4.599109 2.2230253 1.1121157 -7.250409 -1.6311826 -0.72902465 -2.1663673 -5.684963 6.7284694 -1.1559209 9.944122 3.9009137 -1.2811158 -3.6130137 -1.437194 1.8858842 5.203226 -1.2379308 1.0713118 -3.818683 6.4910016 0.49711087 -9.233758 -3.599753 7.3337345 -1.411631 -7.090308 -0.25426194 5.4098845 1.6300273 -4.59614 1.9806929 -0.62007046 3.1801264 6.5505085 0.85163337 -1.4550695 -2.8698258 -5.09476 -0.66955614 3.3167164 1.1727817 0.49241287 -1.6168964 -0.035043746 -8.585782 2.9516118 3.0220344 0.9354538 -2.2661626 -0.76027334 -1.0930314 5.964783 2.3671029 -0.08349246 5.017013 1.3717239 -0.30998263 1.8495617 2.3230867 -4.172218 3.7026384 0.6599454 -4.054889 2.281536 -7.3555374 -6.158939 -1.4927452 -9.741915 1.1867094 4.931174 -0.6117322 -1.973069 -0.5485462 1.8274755 8.465096 0.06265263 -3.5410342 -0.6033403 -0.44348025 -0.4185428 1.1967454 0.99628776 -1.308247 0.43193707 -1.9836135 -0.49097177 -1.693508 2.8371332 -1.9542786 0.12256542 -1.3190981 -4.2142563 3.9205008 2.4540899 6.902403 2.6847503 1.8150504 -5.1966314 -1.7018439 4.250365 -4.3450656 -0.36965373 -3.9126034 -0.05147721 -3.1494195 -4.611363 2.6544623 -4.3900065 0.8094238 0.9841175 1.1057012 3.1826787 3.1560056 1.5086777 -2.4829333 -2.1688933 5.9698005 11.177095 -2.8487425 2.9891777 4.24326 1.771422 0.22295904 -7.180899 -7.5048494 -4.4861784 6.716233 7.3132195 -2.3568945 3.0772433 0.7260057 6.985944 -0.036096744 2.77847 1.4380387 6.813865 -4.335017 -0.17229013 -6.9369164 1.6720726 -0.79077333 1.7581049 3.7861679	4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol is a secondary amino compound that is 4-(2-amino-1-hydroxyethyl)phenol in which one of the hydrogens attacehd to the nitrogen is replaced by a 4-(p-hydroxyphenyl)butan-2-yl group. It is a polyphenol, a secondary amino compound, a member of benzyl alcohols and a secondary alcohol.
71728443	4.661738 9.503292 4.920298 -13.523676 1.0095445 -8.918975 -6.946817 8.909473 -10.042815 7.83687 12.222961 -12.482345 4.3148794 -5.047402 -2.466951 -7.312603 1.3088435 11.778053 -17.448406 -0.8117138 -7.0167065 -4.2785535 1.642642 -21.700003 -5.113337 11.626772 1.1570171 17.272423 -10.544077 -10.49395 1.9816388 -9.768028 -3.63915 9.689974 15.489282 10.602082 -7.8250837 23.451298 -2.7570496 11.936866 -2.6920526 -15.710156 -1.9380344 -5.954346 -17.71496 1.0369314 -4.1516523 7.1486726 -2.810149 11.695756 13.364186 7.5214624 11.400519 9.663668 7.6059403 -13.218626 1.6971745 -1.7597971 0.32615048 -6.2716427 -2.8946483 -18.645163 0.70648986 22.819551 9.481151 1.9935731 0.52834964 -2.6549432 9.015309 -5.487116 0.7052473 -2.0350423 -9.10425 9.645862 -4.4526057 1.7313653 -3.9396763 12.722403 4.4817743 3.339192 -11.84364 -1.7350147 1.1447241 13.636465 4.146816 -0.08646028 5.2463193 5.871518 22.520697 -12.917627 5.238927 10.029265 11.879291 -2.4674869 0.18183264 -2.4418807 3.5077963 0.015745103 9.820616 11.251768 9.421785 6.8993335 -9.626249 -1.9575329 -16.532187 9.188417 2.556684 1.2407873 6.9567018 15.809384 -8.028275 8.120774 -16.490673 -4.3373275 0.85372704 0.5905435 -6.343478 8.309467 11.372192 16.531227 21.733942 5.2867107 -7.1200523 -1.1003102 9.135052 -29.37509 14.058586 21.614227 0.50809586 14.207002 20.410053 -12.64077 -7.5634174 8.100507 14.3785095 -4.9894767 6.8086796 5.346101 24.361443 2.6097705 -12.288367 1.9167781 1.0153307 8.221041 19.42222 -28.749928 -8.527867 19.321468 -16.296127 1.8244298 3.7489803 -0.20504074 -14.347351 5.0893393 -8.065954 6.237422 9.539564 18.831577 28.362545 -3.3461945 -20.61367 5.227262 -8.99638 -13.226456 13.978339 1.5814029 10.510855 17.510702 -9.769643 14.080596 8.191405 15.352115 -2.788815 3.351992 -4.6637526 -0.42854005 24.644674 9.162802 -21.12213 -20.691746 2.088538 2.7076619 -8.762302 2.8822067 12.729293 7.999549 -4.189206 1.313989 9.339809 15.094886 3.3849103 24.264849 -3.3585465 -1.5468253 0.54925895 3.1606297 5.377434 12.217457 9.444718 4.2246366 -10.814324 -0.4386206 6.4710336 5.917103 4.087012 -12.654162 1.5381135 -0.6895465 1.2390378 1.6680686 -8.930449 0.017131804 9.962514 -17.593338 1.4335153 -3.0376878 -9.679175 -5.5439506 17.3542 -6.4991417 -6.3947635 13.61477 -10.730128 10.207849 -33.03146 5.746649 -10.297422 1.2147524 -11.300667 11.970867 3.876882 4.1031 -8.463663 -10.202797 2.893647 1.732432 21.766167 -1.1440343 -10.284791 -1.629636 -2.8449197 -4.4669356 5.897263 -4.7586045 4.7299123 6.696079 2.8180895 -3.3196607 -7.463098 16.751049 12.29152 -1.8119655 -2.7940817 2.1629784 4.8763905 -6.937685 13.281196 -13.154219 -12.227058 -7.5589805 4.0808206 -11.021527 -1.6923962 -7.6011324 10.28344 0.43431702 2.3027084 -9.944451 14.121437 -6.5780745 -9.481557 -6.7501235 2.2800486 4.928102 1.648278 23.07106 -6.904943 -7.1584487 13.697846 -7.8907595 -10.568709 1.5292941 -6.194358 -3.541051 15.719473 9.617936 3.2479868 -5.850005 12.4803 11.515741 14.4297285 4.5134397 11.659024 -1.3352588 8.103473 -11.482022 9.559225 -0.32759988 6.071263 8.873505	2,3-dioleoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol in which the 2- and 3-acyl groups are both specified as oleoyl. It is a 2,3-diacyl-sn-glycerol and a dioleoylglycerol. It derives from an oleic acid. It is an enantiomer of a 1,2-dioleoyl-sn-glycerol.
49859692	11.905784 23.817827 8.600978 -23.01419 8.666969 -22.634958 -9.433084 22.839354 -13.585836 11.454145 23.217367 -26.820036 4.854162 -11.753658 -6.5269036 -14.135552 -2.6784136 21.06531 -36.07897 0.88691974 -21.59685 -12.872889 -0.0906463 -43.1032 -12.726029 23.444267 -0.1063973 30.022573 -22.776308 -20.913246 3.3158069 -16.423513 -6.33555 21.158838 25.973501 19.263145 -15.941695 50.101437 -6.9302135 21.46557 -12.384042 -25.66166 -5.7339296 -15.548827 -38.010178 -1.7156086 -6.8212695 12.756823 -2.498414 22.244375 30.10902 13.065576 19.83492 20.291513 21.777538 -26.65355 6.070955 -6.0799384 -4.1418576 -12.979833 -6.7055707 -39.326797 8.163601 46.953236 18.605211 2.5757313 0.603969 -7.5708904 19.132555 -2.1777434 -1.6575749 -1.981998 -21.890305 24.136078 -8.2825165 2.9002705 -10.086488 23.19322 5.3945565 9.217352 -23.60901 -7.783691 0.3609209 22.03444 6.5757613 -1.1369454 18.242512 16.655668 45.049736 -23.369629 8.077939 20.789118 20.83357 -3.917408 -0.49641857 -2.2760901 14.340956 -5.3502984 24.256668 24.884975 23.469862 18.571321 -19.117775 -3.8657136 -34.16574 14.094684 8.382525 1.0120481 10.9283 36.125366 -16.16399 15.06423 -29.826752 -3.8160963 8.150845 1.021431 -9.180355 11.014688 23.0957 28.553673 41.536583 12.46105 -31.486269 -3.7446272 16.323524 -52.989223 31.380627 40.785606 7.292889 27.040142 40.381393 -21.271036 -17.997845 20.57793 31.323692 -7.9393554 17.413473 13.480078 49.60041 2.7939901 -23.487534 1.2363656 -2.99951 17.062832 44.284138 -55.018368 -15.1521015 44.13177 -31.45741 7.6668897 16.511251 3.2351944 -27.537458 8.382788 -19.811422 16.239304 26.426008 43.531254 55.96836 -5.8072457 -38.787186 6.0067954 -26.55511 -26.12628 27.489143 0.5305228 29.647673 32.118618 -22.454008 26.138306 20.299616 33.592266 -3.4722526 1.9766619 -11.188055 -5.095511 53.89294 19.641535 -39.450314 -44.76659 3.8536627 4.610411 -18.316647 5.848158 26.429512 16.946398 -4.1683364 3.627816 19.117409 28.883389 8.943292 48.623432 -6.8017335 -2.9994512 -2.8707025 3.6337986 6.564962 23.845045 12.382641 5.3094096 -30.680977 -5.548653 15.251582 17.529364 9.474991 -22.56979 3.3389537 2.166002 1.0287919 9.26554 -14.999265 -5.7463636 16.84452 -30.103964 -2.691972 0.5903957 -24.60611 -3.626058 39.354572 -10.874597 -14.662404 18.77942 -20.16347 19.341198 -65.384964 5.1696987 -19.637705 4.183335 -22.708029 24.03805 4.0323896 12.374791 -21.829828 -20.452543 3.9254744 2.9558225 46.17283 0.15531394 -18.320698 2.3543146 -0.47922885 -8.149421 13.321053 -12.270853 16.359518 8.915008 7.560353 -9.87909 -10.617255 25.925133 21.071768 -3.1764524 -3.6791131 2.2467108 5.5285196 -7.575804 19.328379 -32.060627 -22.898804 -12.360883 7.566926 -20.877626 0.8484479 -17.787998 25.726141 -3.9606462 0.7103335 -22.461853 26.480267 -15.206275 -17.048697 -10.523627 8.927336 3.3617444 10.800889 44.999245 -16.912163 -25.51628 26.133175 -11.0578985 -12.662296 -7.802441 -14.64379 -8.442936 32.26608 11.222307 8.581353 -8.699102 22.233059 14.6775055 31.90012 5.9057226 25.19759 -4.5735087 16.03492 -27.920986 13.933559 -0.99924207 16.195148 22.150377	Tetrahexadecanoyl cardiolipin is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadecanoyl (pamitoyl). It has a role as a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid.
139036271	-4.183723 8.947144 -6.8051486 -3.8990304 2.4542618 -7.472134 -13.200583 4.1889777 -4.5765805 5.5727057 11.567113 -10.875405 -0.45258677 14.544274 3.4010093 -3.096089 5.2033634 -1.2983694 -15.50174 7.554706 -15.673904 -1.6775655 -1.261944 -9.301591 -4.561004 -0.9927204 1.4647745 11.6394415 -3.6292362 -5.831312 -2.1848726 0.24237755 4.077153 10.636621 -0.054257996 8.734736 7.925338 4.015072 -1.0380921 -2.1304355 -2.9347694 0.7107225 1.684834 -4.522304 -8.000348 -5.807206 14.074163 -7.6098676 0.04983194 5.3563457 8.796166 4.481671 8.953692 3.8957841 -2.3396325 1.8426616 -1.8258708 -6.250029 -7.6952376 -4.7307253 3.6097255 0.19970334 0.91722673 1.2701541 -3.6334248 1.9223847 3.2861366 3.6353948 -0.1648416 4.1225786 -0.21726087 2.928716 -3.6451054 -0.04636087 -5.095113 -2.4810166 -5.396922 8.715529 15.447845 9.909336 6.3989124 -4.3605127 1.2338322 4.1113787 0.38056275 -3.7487438 0.51349944 -0.3089316 15.880545 -5.4320903 -8.219695 -11.7932825 -0.6668632 0.9454893 0.1765985 4.9749403 5.022191 -1.7670614 -9.280461 6.2446027 -3.650445 -4.850537 -6.2556415 0.6101376 1.5410402 2.1267676 -0.5329552 -2.4710894 0.8396962 8.302757 -12.361054 -4.372472 -4.212106 -6.319212 4.945866 -5.501742 1.3696179 5.0893416 1.1211663 12.105053 7.233176 -5.5806637 -10.341782 -4.5599437 10.838954 -9.484315 16.983566 9.541296 -0.23624596 7.798752 11.356496 -3.9539304 -14.713026 6.6071115 10.7142105 4.861026 -0.8063719 -7.04534 5.5419574 8.89033 -4.6453857 -1.2050381 2.323954 9.29028 12.944192 -12.908668 -8.775964 8.224881 -11.886151 1.3142222 11.184545 -10.747238 -12.647841 4.2866755 -3.7358902 -4.885914 5.8499117 2.8311195 1.7842627 -8.196881 0.30405688 -2.242186 -12.079343 -3.020274 3.76757 -7.761084 14.500247 3.4009857 -5.1399612 -6.495232 -2.0812192 -3.9947088 13.842943 -2.4527855 8.353643 -7.6569586 8.096016 2.9386399 -7.0527315 2.1387916 12.247055 3.0701034 -2.5770533 -2.530767 9.776612 2.2391682 -9.20164 7.23754 0.74527705 3.298511 17.223883 0.4390828 0.26149264 -6.882224 -3.780106 -4.5601687 1.4878008 -2.0064602 -0.48684442 0.45216626 4.691509 -12.073307 4.117688 5.4199185 -1.3882247 7.409069 -1.6498437 -5.7349486 11.327586 5.8647785 -4.334112 11.294255 3.8699963 8.711472 8.6009 6.336895 -3.1028342 6.477985 -9.205137 -2.6386015 5.582437 -17.079964 -13.454949 -6.6383467 -10.644324 -2.2558143 10.109313 -5.880336 4.504209 -3.4831824 1.67096 19.007627 3.781018 -6.090108 -0.49693942 4.8557587 -1.2764152 4.071786 4.360146 -0.9646913 1.417234 -8.305164 -5.6289454 3.2890818 -1.7800548 -0.7989145 11.587598 1.7584105 -8.8380375 1.400021 5.3580976 12.781955 14.848112 -0.5632563 -13.802188 -0.62313557 6.9251266 -7.8640504 1.3870128 -8.954507 -0.63537997 -2.4986296 -8.372778 7.4959607 -11.331893 -2.5033994 -0.4290097 2.9694877 2.7775695 6.561097 4.3860836 -2.8371108 4.180048 12.764665 22.168259 -10.739471 6.5560093 5.6340604 1.2509977 -3.6956432 -15.0807 -7.833323 -9.1451235 12.234793 11.460703 -5.4981728 1.3460028 -4.520539 6.327486 -0.3768126 7.7021384 1.8691487 12.280078 -7.9264135 3.3180532 -10.479727 0.4431662 7.763907 1.5286852 4.3129683	PFE-PKIS 18 is a member of the class of pyrimidines that is pyrimidine which has been substituted at positions 2, 4, and 5 by (1-isopropyl-2-oxo-2,3-dihydro-1H-indol-5-yl)amino, [3-(methylsulfonyl)benzyl]amino, and trifluoromethyl groups, respectively. It is a sulfone, a secondary amino compound, a member of pyrimidines, a member of oxindoles and a member of (trifluoromethyl)benzenes.
86289152	8.945364 20.766226 7.4037657 -12.801639 0.74334025 -22.414234 -6.9861894 10.095403 -5.1049104 12.660828 19.414879 -14.667484 0.7741549 2.870012 1.3620137 -9.005036 6.702344 9.508444 -31.629038 7.4391656 -12.451391 -12.755192 -4.991663 -22.22386 -15.171456 12.989983 2.6164093 22.898289 -11.050361 -14.442943 0.16742983 -10.489725 -4.234717 14.322467 29.816286 11.966828 -4.8754163 27.20955 -2.3198915 11.395623 -8.928295 -14.711183 -5.65898 -8.914696 -21.506382 4.867849 -0.6275866 7.3391857 -6.254694 16.170813 23.950394 6.531711 19.194122 11.019435 17.909689 -14.264236 -1.7930647 1.7585816 -6.162215 -9.540966 3.0824182 -23.533657 1.4045415 27.524395 6.516227 3.663803 4.688239 -0.7643693 11.452867 -13.794504 3.6904068 1.1247253 -17.110403 10.580685 -3.5763562 2.2629743 -16.082436 19.153782 6.7690754 5.8897643 -13.755066 -7.0911245 -0.59382266 14.926148 4.043651 -0.9338116 11.11128 7.9439626 27.010036 -15.676037 3.957488 7.599057 13.887007 -3.603942 -5.4808607 -2.4668822 12.577506 -0.108064465 11.798209 8.583382 16.152605 8.102961 -17.253895 -3.353036 -14.63781 8.290771 2.1362119 -0.6365202 10.764916 19.628576 -15.323544 6.441305 -17.24468 -4.740884 9.203449 0.9432689 -11.421823 9.608224 19.139277 19.16286 31.542809 3.3460782 -14.091723 -1.3085616 15.309622 -42.600292 25.458359 30.136747 -7.150818 23.56934 21.534788 -10.745197 -14.594834 14.804459 27.470259 -3.525561 13.69585 0.9681969 31.81003 11.946644 -11.318902 0.721151 2.1373918 10.263751 31.013416 -33.42222 -9.210321 30.132313 -22.919954 1.7141812 9.598959 2.4253597 -23.886497 2.919382 -6.232328 9.442976 17.6511 25.483402 38.097275 -7.4520903 -29.09243 10.441749 -14.347689 -12.609799 18.54382 -2.7365546 22.862196 21.117622 -19.012754 12.667489 13.480143 23.581892 1.8691504 2.475795 -4.3400283 0.109818295 31.645031 13.266418 -14.5656595 -17.316778 -3.7814806 5.9988174 -13.881831 0.22968924 12.89079 4.208334 -1.4397424 -3.57945 10.72306 13.0805025 6.2410965 30.11437 1.5394727 -0.3287269 -0.3650292 7.591873 9.907786 11.053006 5.8517866 4.5744095 -11.682929 -1.5660169 10.811795 12.072609 9.869042 -7.885251 1.1243484 -1.0494605 6.8843355 8.184306 -8.269825 -0.38125134 6.316175 -17.485573 -1.3823361 -1.7312076 -6.236868 -5.8611803 23.097935 -8.620898 -9.94856 11.548521 -12.306195 13.812189 -34.44783 -1.0706375 -15.415819 -0.6149631 -8.442382 11.01317 6.5667515 8.2929535 -5.9011216 -9.696415 3.272872 0.89051527 30.28684 -5.946362 -16.015121 -7.31438 -3.4432077 -3.351405 4.6732 -7.6187334 10.745233 7.6177034 -0.19093096 -3.6871076 -5.856827 17.067835 15.04007 -0.029368535 -3.9822547 4.650171 9.615586 -1.5543405 13.501178 -19.918139 -15.711866 -5.5677385 3.7704828 -11.435531 -0.82515585 -9.250768 13.382132 -0.93507385 6.954615 -7.822138 18.663889 -8.194109 -9.351455 -2.3279781 5.299444 0.93626714 10.088477 31.870396 -5.2656293 -13.237146 17.648184 -3.7724204 -5.464268 -0.8447968 -10.554936 -2.2070265 20.786682 6.0641313 2.691073 -13.4471445 14.891143 12.11027 15.957865 2.0441022 19.30705 -4.054194 11.243483 -14.634661 3.7606323 1.0804956 9.220127 10.21903	1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate.
126946	7.9950814 5.654846 -1.4541948 -2.2167075 -5.190036 -2.2258606 -6.1938334 -0.11626058 1.0600373 9.709904 12.3164625 -7.1107626 -0.8714493 13.39954 3.6103368 -1.4090838 15.795436 -2.1019864 -9.5778265 4.240718 -2.5946255 -12.143973 -8.98105 1.7092086 -10.182751 1.4790715 -0.14479768 16.458893 -1.0536515 -7.2310333 2.6344454 1.7441027 -2.4724379 6.809613 12.82084 0.31418264 0.016258493 4.6211405 -3.6700213 -0.56084585 -6.089153 5.1058455 15.590388 -4.597317 -3.0888581 -1.1127831 2.6579044 -1.8999944 -1.7709695 4.1329684 7.343532 -7.7354045 5.9152465 0.6059165 2.4908001 9.945821 -3.0174599 7.2320023 -2.386736 -0.5456715 8.341277 -6.6386046 -4.186921 15.156527 -6.412049 -2.272293 3.3175256 3.8820622 4.098705 -5.332411 -6.148046 2.07186 -8.50482 -1.5761411 4.767858 -3.5734253 -2.2475426 12.438471 4.994058 6.707665 -4.961077 -1.7094346 -1.1105921 9.660761 2.224173 -5.978364 2.1765404 -7.318006 13.309039 -4.5105853 3.2920418 -0.8593169 -4.739171 4.1745195 -2.4137537 5.595128 1.0314099 4.0509768 -5.7669044 -4.2086062 1.826739 -13.053514 -6.857877 1.4091656 4.593044 6.7813106 -7.4369974 -13.030697 -3.2090986 8.969411 -9.453954 5.7949457 1.9721671 -1.5856825 7.377723 -6.013854 0.1574541 -1.6375759 6.43961 9.966444 3.3281367 4.6648345 -1.992564 -2.8586786 10.198758 -14.351102 11.903116 2.4982839 -2.660858 7.984815 1.4134067 1.4202676 -10.823418 2.9155595 8.728758 5.544477 3.5019324 2.7493908 10.727742 10.119861 -5.416332 0.11233827 0.46281916 5.7352195 1.8194681 -8.29164 -7.8771167 6.4117455 -5.0011015 -1.5732324 -5.8708296 -1.1687047 -8.347725 2.3428864 6.7557845 -2.0742984 4.5624814 5.061933 9.208479 -5.6586123 -7.336376 4.5753217 -5.653952 -4.184448 -11.751606 1.3605956 9.207705 4.7280154 -8.223 -4.992176 2.3917654 8.73321 -0.06953117 2.4211478 -4.10161 -3.3248453 -3.3125954 7.645978 -1.8806063 1.8781552 -4.205641 4.437327 -8.961461 -0.301363 4.8524046 -1.417142 -7.6143284 1.004194 0.7839251 1.3057016 8.893443 5.977918 4.809985 -6.92604 5.2700853 0.6411728 7.7282267 -2.551479 1.4051791 5.361441 3.3904965 2.1852617 5.5660987 9.826675 3.399537 5.595226 6.654851 0.90972614 4.816914 7.217885 0.2904693 -1.8828442 -6.6714745 -8.997091 3.0202663 1.1675603 1.356004 -4.416139 1.5378407 3.250384 6.3006496 -3.9596927 -6.545593 -1.4484261 1.1639434 -9.263116 -3.648356 2.1416118 1.6930598 8.269434 -1.4275415 0.7225902 4.137982 -4.1005435 2.6511676 4.494797 4.252433 -1.9043765 -3.351495 -11.492819 -6.6879196 0.7874298 -5.638763 1.5430872 -7.2032847 -1.8493028 -1.4918206 7.948947 -5.275066 -5.3300757 1.1915065 2.6139505 -2.278259 -0.5548099 0.6379406 8.900171 5.832045 -6.26287 4.075099 -0.94950676 -9.422305 1.7114099 -7.5594954 -2.1402466 -6.7454705 -4.5922823 3.1875446 -0.18469411 7.1085567 -1.9229805 0.82130474 -3.0826561 -2.4261823 12.379618 6.0216637 -1.4435076 -1.4816043 2.0228744 -2.0283017 -6.437018 -13.835374 -3.6999888 -1.3563813 1.3330235 -0.5195791 -6.7933545 -11.171052 -0.5414423 10.417655 5.3741326 6.3612194 -1.3603059 13.634255 5.64126 -5.3591795 -13.802924 0.9128246 -3.672807 0.85739 7.0839195	Hyrtial is a scalarane sesterterpenoid with formula C26H40O3, originally isolated from the marine sponge Hyrtios erecta. It has a role as a marine metabolite. It is a scalarane sesterterpenoid, an enal and an acetate ester.
51351756	7.4678555 54.122192 17.11014 -32.7828 3.6279354 -82.09709 -3.9690385 27.731894 10.003187 24.211615 25.343609 -47.87078 -22.995209 4.669052 2.069254 -18.43539 13.302434 2.9758828 -107.859436 42.06562 -47.115826 -66.00308 -34.914333 -64.10964 -36.993706 35.184174 13.234204 55.332493 -20.870293 -39.560406 13.714837 -31.45382 -2.9075353 50.495518 75.87715 24.149134 -29.70462 87.260574 -9.7389765 26.647278 -48.24774 -11.896167 -4.707978 -14.045622 -57.085945 -5.880182 -12.42572 32.057938 -13.735218 81.70904 55.639584 6.5134006 47.063705 27.55307 57.86268 -22.598799 2.2578166 27.085108 -15.387541 -22.614498 10.614983 -68.54442 17.62236 83.12151 3.6350775 2.0476851 18.166197 3.7244763 19.773216 -20.877476 -3.6613398 11.537041 -56.570538 38.912052 -6.8814077 -8.691622 -52.456665 59.276012 5.1846957 22.574514 -58.193066 -30.995129 -10.433166 34.17536 26.117935 -17.953945 44.55093 24.423098 78.79906 -30.009108 7.4670825 18.287746 16.531733 7.11464 -5.1199665 -4.67086 36.555332 -2.2972393 19.746689 13.493343 54.509514 17.012703 -62.53249 -14.568788 -10.408008 25.608225 -1.7043555 9.869013 14.644597 57.844387 -43.591377 27.644175 -23.466036 -6.7775807 51.355644 -26.26043 -22.859484 30.333084 55.993942 52.15177 64.621994 26.22726 -73.90807 -14.653882 34.78612 -103.982025 76.1065 74.93783 -29.915905 47.795204 48.41021 -7.622974 -61.763756 68.26869 96.44457 -4.3367147 32.01705 4.5412173 103.97769 36.513115 -45.728962 0.5411992 5.62068 36.212173 106.67406 -89.62185 -35.926224 90.050545 -61.86048 15.0922785 35.99052 17.158895 -62.770275 18.66019 -17.035292 36.73437 86.02825 78.34802 110.580696 -19.056643 -88.311844 6.311053 -55.1921 -29.520449 38.795845 -10.687492 111.76966 49.140575 -55.326347 26.998177 39.864994 67.8947 22.866425 -5.6501975 -22.817295 1.5061178 102.473076 62.665745 -55.32116 -55.778435 -21.973005 3.9344683 -52.65673 12.433462 39.544502 13.311907 -1.006382 -13.636038 38.613464 33.105186 34.473633 73.09183 2.4969273 11.974971 1.0276237 26.90495 23.487785 29.27211 20.287336 9.282683 -30.922829 -8.0446415 37.99995 55.5319 31.126501 -27.148924 3.39466 -0.10179214 6.5301323 37.395 -0.3003543 -11.538803 -3.8477466 -40.08419 -10.928461 19.294498 -38.093456 -6.9284496 56.373344 -26.372864 -21.873335 20.342194 -22.997934 54.64733 -90.78707 -21.509892 -48.39093 22.164558 -19.543299 42.607178 6.8260612 22.76078 -16.758905 -19.90341 5.662944 2.564774 78.42412 0.66593134 -60.912003 -22.116785 -7.709308 -11.898254 11.035766 -16.359856 48.73802 9.800108 4.487443 -31.08307 -25.135305 17.565258 41.0632 8.178319 -22.826126 23.416288 20.034105 13.025497 26.22386 -71.989105 -38.283447 0.88476354 -15.054251 -41.776752 10.134255 -20.259275 36.57494 -13.668602 23.51647 -13.94818 56.828716 -26.432478 -11.967788 -7.239062 5.4747705 3.4040916 56.56217 82.03268 -26.484112 -46.840816 41.712833 0.30554807 -15.926365 -12.750228 -8.756806 -2.6288671 59.84783 -12.623752 -9.639268 -17.738266 52.876312 16.882719 48.99864 -20.5509 79.84014 -15.205139 18.979042 -83.77564 6.0682874 -14.478037 43.243515 40.459026	Glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A is a lipid A derivative having an alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-heptosyl-4-phosphonatoheptosyl-(KDO)2-lipid A(8-).
6043	-1.0800586 2.8486865 -1.3152975 -0.38325322 0.39738888 -3.136881 -2.8359609 1.918972 -0.82102555 0.16961822 2.0142486 -2.6632397 0.28346425 4.926863 2.0275102 -2.0130641 1.6942036 0.6590909 -4.3111415 2.3897605 -2.40525 -1.0806584 -0.06684435 -2.0010452 -0.43121865 -1.5311579 -0.8934676 2.530848 -0.8402604 -2.233759 -1.5590785 -0.69560176 2.1969633 1.541384 1.0306618 2.5200324 1.3030846 1.3397936 -0.07074664 -0.17680189 0.2910895 1.2146889 0.4188122 -2.4606376 -0.4742785 -1.0642732 3.4446638 -0.799379 0.19839585 1.4523245 3.037139 0.06862468 0.83832514 1.6885858 -1.6972303 -1.0342621 -1.5308553 -3.5495896 -2.4161034 0.51840186 -1.3027836 0.6249699 -0.27726018 0.5638493 -0.9618011 1.8245101 -1.3453652 1.387472 -0.16692632 0.54594404 0.2980842 0.71189797 -0.6694722 -0.03459303 -0.80228317 -1.2815969 -2.5535188 3.9853504 2.4914331 3.85745 1.1951363 -2.1150424 1.7208292 0.7604423 -1.787587 -0.41549444 1.226587 -0.98493207 2.785743 -1.5397716 -0.679628 -2.487268 -0.28604284 0.5015074 0.20127317 0.44698524 -0.714062 -0.27718228 -2.9914875 -0.12405892 -2.2959113 -2.1761878 -2.87818 -1.3417983 2.87686 0.96584356 1.4396274 -2.203221 0.439793 0.2296913 -1.4327761 -2.0179663 -1.6589813 -0.7596512 3.8260093 -2.1534395 2.028641 -0.2824128 0.9398626 3.6881487 1.3425545 -0.06718543 -4.115124 -2.0287302 4.1578517 -3.2358742 2.5356 1.8244884 -0.05565305 1.1803391 2.863902 -0.101062976 -3.8181117 1.9689848 4.370869 1.78264 -0.80244684 -3.1537647 0.2110391 4.1989937 -0.78616685 -1.3277544 0.55625194 3.5216963 5.7492924 -1.0181955 0.07181179 1.2714336 -3.1892667 -0.08680979 4.020568 -1.2529609 -7.513271 0.82358766 -1.1369401 -1.0940068 2.0437722 -0.5321908 0.5239459 -4.6556797 0.15044546 0.5855094 -2.0074737 -2.2757788 3.5124798 -1.8356297 5.012148 1.9112519 -1.311135 -1.8453431 -0.67721003 -0.24615967 3.003552 -1.4734066 1.6511184 -1.337206 2.199072 -0.7399082 -1.5092179 1.0589558 3.3414087 -0.9514592 -2.5516212 -0.46983552 2.3166246 -0.6580098 -3.6762362 1.9311442 -0.12720338 -1.2159748 4.458732 -0.76062906 -0.5122213 -1.2179921 -3.0482264 -0.372808 2.754579 -0.80325395 -1.357523 -0.8718998 0.044582874 -4.820311 1.0931804 2.197747 0.47593823 0.67418176 0.5944461 -1.5695343 3.0142126 1.4733274 -0.5849178 3.8291519 0.77458954 0.7035389 3.0778286 0.7801258 -0.41132393 2.1805365 -1.9871343 -1.8341091 0.45164332 -4.7955856 -2.879143 -2.4799464 -3.4713216 -0.25741926 3.4447708 -2.4853897 1.4611877 -2.4684703 0.92180115 3.7393508 2.0398371 -0.29074734 -1.9744216 -0.8059488 -0.40461844 0.71640104 -6.960519e-05 -0.76187587 1.0265123 -3.8042552 -3.0302691 -0.36832184 0.03936536 -1.7412455 2.176375 0.14533561 -1.9675943 1.4746549 1.3819549 2.5894494 1.6334903 -0.44199628 -2.2027116 0.42990357 1.9510067 -2.5775554 0.2197482 -3.3899748 -0.36289647 -1.4179226 -3.3433638 2.3264341 -3.9357939 -0.3100465 -1.4299247 0.29310864 0.46861565 2.0015104 2.0315957 -0.92932594 0.18340737 3.8870535 4.7659903 -1.2926502 2.4400353 2.6025586 0.13739103 -1.2245462 -3.9108768 -3.5385962 -2.4169729 3.7733488 1.3224049 -1.5095967 0.9448484 -0.14887235 3.546851 -0.088984706 0.31721947 0.65151334 3.9925256 -1.5465759 1.4501209 -1.2020197 0.32477385 0.0948832 0.5797847 1.6457556	2-benzoxazolinone is a member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has a role as an allelochemical and a phytoalexin.
34766	-1.0743573 2.3225565 0.72075725 -2.1425338 1.1864711 -2.4030352 -3.1508958 1.6716217 -3.0655937 2.194834 3.883806 -2.6982672 2.5600083 1.54244 2.298917 -2.7202199 0.82286966 -0.5272852 -5.368588 3.5574949 -2.6468034 -1.6708966 -1.9481635 -5.3665504 -0.9907719 0.407466 0.6806516 4.661346 -2.0710835 -4.8597064 -0.4965272 -1.9277343 0.6981258 4.2344804 1.1989086 3.5030293 0.26366103 3.9689217 1.0515878 1.22069 -1.9803308 1.5343152 1.4549775 -0.6060709 -2.2276936 -2.4670544 4.4115086 -1.7785809 -0.72214854 2.540817 5.5986404 -0.37523293 2.3886397 2.7706027 1.4120909 -1.7802374 0.90237856 -2.0445135 -2.7122376 -0.30146763 -1.6280507 -1.6428506 0.794577 3.9707363 -0.8075966 2.1996133 -0.8435843 -0.83077 -1.1806768 2.402073 -0.28407833 1.7223216 -3.3621995 1.1710409 -2.116164 0.21232755 -3.9025385 2.1697774 2.3498573 3.812248 -1.0769478 -0.87691605 0.19047925 2.0746076 -0.24886236 -1.8619932 0.21284261 -0.3420831 4.8529043 -0.04478371 -2.2569785 -0.48868677 0.69397974 3.227427 0.61566645 -0.030902833 1.1959755 -0.8087528 -1.5550659 0.15507638 -0.3098176 -0.63455796 -2.6745768 -0.9253409 -0.5474218 0.36500108 0.8178015 -3.8275473 0.72874564 3.172003 -1.4388694 -3.135159 -5.1545625 -0.7939799 1.1901493 -1.8096796 2.3608663 1.9660567 0.66179544 3.2720408 1.3143809 -0.19657807 -1.7095329 -1.3417767 4.8809857 -5.3276944 5.318555 2.6155953 0.60746944 2.921409 4.775351 -0.0036155134 -5.167747 5.047573 2.8680577 1.7444817 -2.2323313 -1.7169498 3.5375173 3.8444955 -1.4485476 -0.39842868 -0.6520977 2.5760756 6.2507973 -5.500957 -0.78728986 2.482635 -4.6643157 1.8917903 3.3427389 -1.8623462 -6.3852882 1.743542 -0.7575449 -0.109116614 1.2708501 0.6253415 2.938206 -4.6860447 -5.2869763 -0.7153532 -3.9416134 -2.6453142 3.4758012 -1.8651048 6.3548927 5.728584 -3.5926044 -1.2454023 -0.10215418 0.35037547 3.9956114 0.756523 1.9679893 -2.2244525 5.085688 2.5245342 -4.530387 -2.2368321 4.3180523 -0.09344684 -1.64428 0.2522781 2.3966646 0.8466264 -4.648599 1.2292024 -0.99161315 1.0590956 3.738302 -0.20537385 -0.6235577 -1.9620762 -2.2835543 -1.052418 1.0323929 0.42722392 1.160821 -0.59243786 -1.2096583 -5.4729047 1.9343722 3.6474056 -1.3275287 -1.0524453 0.8678794 0.0006350279 3.2051167 2.1518188 -1.5105001 2.945696 1.9437542 0.0027468503 3.186566 2.518679 -4.099977 2.022094 1.1579552 -0.9925879 1.4822419 -1.9591601 -4.286607 -0.44521523 -6.6805615 0.4483086 4.1817904 -0.6467151 -0.6510566 -0.6788125 1.5024693 4.8068085 -1.4826585 -2.6199937 -0.5800117 2.1989481 0.22557141 -0.40268576 0.46653137 0.25592613 2.0378332 -0.73037606 0.8338913 -1.7343376 -0.39929518 -1.985345 3.2583768 -1.2282592 -3.1239693 2.341375 1.5944012 3.3474557 3.1671157 -1.7554246 -2.847955 -0.597029 3.0097182 -3.7250564 -0.33850732 -3.8651445 0.6428647 -2.2499666 -4.8012476 -0.7282365 -1.7667137 -0.46913415 0.11381767 1.410027 3.3594682 2.4621391 1.1542728 -1.9973118 3.6727846 5.6668706 6.131123 -3.7862113 1.6644723 1.8763883 0.9160292 -1.3909352 -4.6856346 -4.49055 -3.711465 3.5216098 3.8083973 -0.19255546 4.259751 -0.4937017 3.3877695 -0.2549853 5.068301 2.2318408 3.7135735 -1.9674623 1.9960787 -3.1588252 0.06041214 1.5025806 1.1472821 3.119367	Ethiofencarb is a carbamate ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a methylcarbamic acid and a 2-[(ethylsulfanyl)methyl]phenol.
53481450	3.1233473 8.338659 0.49957502 -5.9355636 -2.1436648 -5.4983253 -6.0423765 2.4286509 -8.6381445 6.2761164 9.988169 -6.201773 4.023745 2.1482627 1.709161 -3.342971 4.6763773 5.3524795 -11.969216 2.6404767 -1.5519879 -2.5290596 0.41462797 -9.54398 -5.0049415 5.453673 2.6108625 11.257171 -5.268426 -6.147538 0.13778114 -5.103024 -2.8337321 5.5507383 12.026779 7.6822147 -0.48079303 8.57931 -1.4034884 5.503542 1.1331238 -7.8875937 -1.1671244 -1.427027 -9.000882 2.9224646 -0.73972654 1.8433381 -2.7993538 4.167697 7.4744105 5.1616035 6.7409844 6.1326494 1.931264 -5.315827 -1.0517092 0.8947816 1.447982 -5.0953116 0.26465026 -9.679364 -0.24797729 11.663897 2.8559346 1.040457 2.1811333 -0.4609322 4.506176 -8.550676 4.528009 -0.32639122 -4.7418466 1.821438 -1.5215757 3.04141 -3.7038946 7.6670156 4.072918 2.4217477 -4.366529 0.031208709 3.0144339 10.105029 1.7191856 -1.6986858 -1.8952093 -0.107759774 10.247141 -7.836049 1.985617 2.8005095 7.4829693 -2.2640982 -1.0003414 0.028522119 -0.90876853 0.56978506 1.4544628 3.324961 4.5382166 0.8823609 -5.3611965 -2.4110196 -6.4847865 5.5937233 -1.9615028 1.8279288 3.9993298 6.7464247 -5.43001 0.8500486 -11.282963 -4.8355985 -1.3243943 1.2664689 -7.203665 7.323057 5.7027316 9.583397 12.57795 1.2413342 2.1902027 1.2349758 7.92401 -16.815748 8.497216 12.463925 -5.117609 8.148184 9.644923 -6.603594 -4.095175 1.5543263 7.5863624 -4.915214 2.8566394 0.38581935 12.219566 2.9871373 -2.7758627 0.80040216 2.922204 5.12512 8.272214 -15.157056 -4.4051366 8.705693 -7.614456 -0.57253385 -1.053251 -2.7376726 -10.392813 3.1557696 -2.3950562 1.0463601 0.70991427 8.919152 13.560211 -3.2211874 -10.189491 6.1879673 -0.9339344 -5.441038 8.102448 0.96533585 3.4529955 8.738219 -3.3848672 5.533937 0.2978684 8.319217 -0.6204407 2.6825633 -1.7381815 2.2904863 12.182043 3.543331 -7.1539536 -6.4772186 0.54727465 1.7600815 -6.296491 0.59849346 7.765709 3.2691963 -4.281007 -2.020712 4.403482 7.06507 2.8704736 10.86144 0.6548359 -2.7597766 2.7794387 5.2639737 6.429803 4.0663333 5.8558154 1.7984403 -0.59016967 2.0839086 2.0135012 0.097832695 3.094971 -4.6419964 0.8207167 -4.4388185 3.626058 -2.1108966 -2.6069312 2.6785967 6.746115 -9.200396 4.113619 -3.5219092 -0.33951175 -6.565491 6.3670616 -4.1642647 -3.4752555 8.624461 -5.1456976 4.6038284 -15.741296 4.58293 -7.5973516 0.07391225 -4.867416 5.7373424 4.215443 1.5628107 -0.96484315 -4.913812 3.1477587 -1.1253847 9.1062765 -2.9073572 -7.9841485 -6.072396 -3.1916518 -1.6525217 2.055703 -2.4239357 1.2097895 4.078052 -2.3734508 -0.54268813 -5.11537 10.460599 8.674249 1.3025646 -1.482036 2.9698703 4.025893 -5.59429 9.959639 -2.499934 -8.163017 -5.028416 4.690527 -4.702796 -4.1293335 -4.084532 2.3073854 2.927349 7.093821 -4.2644763 7.729233 -2.8910773 -4.3084707 -2.3142176 -0.11270821 2.5495498 -1.0296774 12.140727 -1.0402539 1.4915658 6.532924 -4.865384 -7.2170315 5.9104724 -2.3010721 2.0096412 7.7600856 6.775095 0.30390078 -3.8941803 7.3583674 7.249482 5.195564 1.41985 5.557848 -2.1131299 2.8356314 -2.6241894 2.7025578 0.9410623 1.3673582 1.9283147	10-HETE is a HETE that is arachidonic acid carrying a hydroxy substituent at position 10. It has a role as a human xenobiotic metabolite and a rat metabolite. It is a HETE and a secondary allylic alcohol. It derives from an arachidonic acid. It is a conjugate acid of a 10-HETE(1-).
160520	6.4833198 5.519669 -1.600937 -4.4252076 -4.4188104 -8.86232 -4.2170334 0.9704623 2.2932642 8.96875 5.409506 -9.958229 -3.1606588 10.560742 1.1905005 2.1621847 9.337742 -4.63534 -12.734717 6.1158047 -8.975213 -10.450248 -8.457569 -3.7398496 -10.555089 3.8913307 3.2475793 17.019674 -1.0339651 -7.2632055 2.0658631 1.6858126 -2.935717 8.698914 14.712766 0.027239755 -3.7710624 5.7736425 -7.590363 0.5079419 -7.0354214 -0.6566031 8.817175 -1.0860583 -5.363765 -3.024828 2.8982697 0.83525586 -0.3899293 9.251712 5.9647856 -4.841244 7.6157417 -2.0648553 5.1042147 4.176495 0.565213 6.9050975 -2.1086419 -2.3186233 6.1583557 -10.015229 -0.718592 14.434825 -4.512452 -3.3135211 3.8898523 6.8114753 1.5019673 -7.209765 -5.9801197 5.2543077 -10.041095 1.5168004 3.2664628 -5.95836 -6.1765676 9.666138 4.059603 4.846739 -4.817088 -0.7885001 -2.2038503 9.714685 2.6138241 -8.941054 7.8201613 -4.182884 14.812521 -5.67034 4.2670937 -1.1904552 -2.407229 0.93142664 -3.5438578 5.922981 -0.07159012 2.6316006 -3.8252215 -2.4608011 3.075437 -6.4421716 -10.036249 0.66338193 7.7552056 5.573559 -9.575216 -5.0091157 -6.3101153 10.062224 -10.862123 1.6859136 5.689717 -0.94582915 7.844866 -8.164728 -0.86748147 2.347685 8.001036 9.366666 5.90641 4.168038 -6.406054 -0.9445353 6.2528954 -14.312599 12.386491 7.133901 -7.6776614 7.8882666 6.5514097 1.70663 -11.52672 4.464898 9.764805 0.34221327 6.6069446 4.231727 10.856784 7.9926105 -8.741871 1.3802038 1.1014814 4.539024 4.304057 -5.723693 -8.621839 7.9265127 -7.802824 0.6502912 -1.6812438 -2.0837755 -9.587545 3.207819 4.1693683 -3.4260867 8.37608 6.699539 9.533303 -3.8897963 -10.353499 1.047183 -7.815116 -5.6947365 -11.724587 -1.9918617 12.342431 4.8294163 -8.239908 -3.5454926 -0.98497975 7.286112 1.051595 3.1549594 -4.1528683 -4.4198337 3.4993424 12.813379 -5.4197693 -1.1684104 -2.8677135 6.2449565 -7.0714483 1.5000535 5.579526 0.9516914 -0.15915725 -2.4945505 4.4280977 6.4062767 7.913422 9.449537 3.6489818 -7.285316 3.4663715 4.00694 5.941206 2.8133693 3.8998017 5.7524424 4.986258 2.7306097 6.849971 8.472318 5.6138844 3.455583 3.6278138 -1.2859083 2.8213 6.4722323 1.881212 -2.9207973 -8.552352 -6.535491 -1.2017233 4.665916 1.4274818 -2.5957131 -0.13250771 -2.4498599 2.4183064 -7.809842 -3.604035 2.179006 -2.9506166 -8.401709 -7.6925416 1.8309479 -1.2625568 7.6784153 2.8584712 -0.4013115 2.062211 0.95000243 2.4383965 2.7890575 7.308336 0.6838293 -1.8065782 -8.60273 -8.417491 -0.35801747 -2.7211742 2.6365802 -2.5497785 1.0925422 -2.328882 3.2671883 -3.2458568 -6.4741554 4.7523694 1.0445137 -4.3432307 4.5955515 1.4911449 8.098014 5.3141427 -5.5196605 -2.2653794 5.485012 -5.9617486 1.2265487 -4.1125917 1.6057363 -2.2544937 -2.2421677 2.9480398 -3.1977463 6.7249365 -1.1901159 -1.854912 -4.0809755 -3.9751182 3.812796 11.3156395 1.9483535 0.14086366 -2.988725 -0.6716757 -6.485154 -7.74566 -3.5611353 1.6463629 0.818485 2.8966498 -8.96138 -12.757107 -3.2440996 10.866276 4.389258 2.7649066 -2.4665105 15.9295225 -1.7040968 -5.323134 -15.546583 1.5840864 -2.4566717 2.7564242 5.414868	5beta-cholestane-3alpha,7alpha,12alpha-triol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 12alpha-hydroxy steroid. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane.
135419185	0.5326191 8.929169 -3.9498951 1.2734348 0.11554413 -10.228104 -6.5038214 5.308008 7.619069 3.7138796 5.339913 -8.470092 -4.610464 14.4749365 2.390785 -3.928694 2.836341 -0.9922136 -17.94322 4.3936825 -6.906685 -6.622057 -13.335728 -3.488466 -7.7878656 1.4425018 -3.3681955 5.3419213 3.943064 -4.728173 3.6699512 -2.3650374 6.1890693 8.883557 13.093692 -0.31446886 0.2541238 3.8964925 1.666493 -7.0010633 -4.3805685 -0.63210285 -1.2400733 -0.8775085 -5.3454294 -0.47849745 5.039963 0.50731325 -1.7369999 4.433101 9.349812 -5.378403 5.589928 7.553319 5.029506 -1.9373679 -2.4918163 -1.3565681 -6.432481 -1.476699 2.3818974 -2.4838445 1.0890372 4.8482776 -4.5561056 -1.6142273 3.4565423 6.2310934 -0.994171 -2.0544112 2.071279 -1.2189151 -5.570136 -1.4523947 -0.67497826 0.9266101 -5.7888894 5.734749 6.903068 1.9967136 -4.4843826 -8.406438 2.1432621 4.9931264 -4.099984 -2.6487634 5.5833855 1.9467093 3.7339685 -5.1634436 -0.6890042 -2.922575 0.6919567 -2.9257693 -7.180005 0.07641551 3.4305253 -3.6655762 0.2624914 -1.5052385 3.7554767 -0.5373154 -11.814441 -1.0437739 8.548744 1.8959181 4.7389293 3.5492287 0.48748186 3.2618542 -5.377351 0.09442076 1.0902952 -3.9641619 14.596604 -4.926109 -1.6028321 -0.39046526 13.481406 8.224758 7.922209 -0.69659275 -13.92861 -3.8081698 7.9581704 -8.92418 14.158531 3.8490853 -4.895493 7.255346 -0.7330592 2.4822836 -11.557395 5.6976523 17.808033 2.336275 8.228392 -1.3561052 9.802677 10.742198 3.6386442 -5.909344 5.6746225 9.0888 8.798896 3.5567193 -4.1990986 13.532667 -11.561437 -3.0272348 5.8169165 1.61013 -15.007863 -1.541791 0.39906085 -0.9571414 11.72888 3.40244 2.615558 -4.855651 -4.5372643 -1.898884 -10.470081 -2.1931462 4.302584 -8.623924 15.972855 5.3453317 -5.4414873 -3.0656137 1.3259948 -2.052845 8.270741 -7.8436446 2.2637594 -1.2283882 5.239219 0.98120767 4.084237 6.2858987 -4.980224 -0.5176805 -2.2546227 -2.8148594 5.0814075 -3.578025 0.5127365 -2.9235277 5.151669 -5.212703 9.83329 -0.8768574 -3.404763 1.9367963 -7.140898 3.9649124 -0.47123864 -5.0930777 1.5008378 -1.0503876 3.188291 -3.659514 4.1796713 9.783241 5.332589 1.2572623 2.3397858 -6.0243034 5.5219555 3.0865529 0.19099012 4.1734667 -0.60332566 4.3121147 2.2657337 5.200532 4.393043 4.310646 -1.1646122 -3.8911202 1.5836964 -17.131063 -4.261859 2.2954876 -4.994764 -6.910166 -0.9814341 -10.496852 3.3514712 -4.212528 -1.6662955 1.895771 2.2328014 5.7118945 -0.5431612 -0.4302939 4.964509 1.6650629 -0.41970843 -1.0108248 3.8322144 -13.0961275 -9.289981 0.24030042 3.475676 -1.3182987 6.678495 -1.2255595 -3.5110407 -2.496058 9.38332 3.1457138 5.025246 7.2490587 1.6023141 6.280782 2.6961002 -12.553952 -3.363551 -3.5571089 -3.6371405 -2.2449815 -2.6685166 3.7062407 -5.1583815 -2.5004597 0.25447077 1.8182107 5.9004803 2.5847387 2.7708843 1.4559779 4.360202 4.440451 14.138323 1.9707012 8.315998 -0.16408966 -3.0936377 1.4469165 -1.2390215 -7.079607 -2.5242944 1.9158597 4.605846 -7.363527 -7.899612 -5.778646 3.3857405 -2.0375557 2.5440996 -2.028338 12.20339 -5.6930103 2.8001435 -7.7388997 0.11858824 -1.6091805 2.1142125 -0.46933407	Sodium 8-bromo-3',5'-cyclic GMP is an organic sodium salt having 8-bromoguanosine 3',5'-cyclic phosphate as the counterion. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has a role as a protein kinase G agonist and a muscle relaxant. It contains an 8-bromo-3',5'-cyclic GMP(1-).
119058156	9.23144 21.527454 6.9299884 -8.560102 5.3791766 -24.580637 -6.7182755 14.373872 2.017643 15.035213 21.929085 -13.752579 0.35096478 8.633033 6.9725337 -11.502789 6.9929066 0.21010333 -32.66205 13.041637 -20.40275 -17.414366 -17.376612 -16.576109 -18.552624 7.7835035 5.1114287 19.245516 -8.779034 -16.387856 -1.2067775 -3.5793808 0.5780622 15.753248 22.849495 9.431659 4.984386 18.684732 0.69648147 5.74617 -12.221497 -2.1499736 -4.611185 -8.419783 -17.231071 2.364636 8.372225 -0.7402927 -4.8887334 7.2015786 24.262829 -0.074021876 14.272579 10.987582 18.199791 -6.0051413 1.7758564 -1.2731264 -9.377914 -12.543021 5.954198 -12.02345 8.23477 14.417514 -2.4192245 -0.14605081 8.695143 1.8822627 6.463049 -2.053095 2.1933932 6.5404234 -19.872328 6.180158 -2.2285347 3.2310126 -19.711704 8.884465 7.36999 6.441603 -8.366734 -9.8893585 -0.9486764 9.980723 3.270351 -2.425061 10.369121 7.1296687 16.966242 -10.410726 -3.4356709 -0.48726183 7.8519864 2.1661248 -9.127536 0.23336433 14.388489 -1.2761729 5.014811 3.976642 10.489584 7.790728 -11.073291 -0.96239483 -3.9915655 -1.7405157 0.91037583 -2.7008467 8.290575 22.09888 -18.968456 -5.500872 -14.438286 -4.7548113 15.329515 1.2667046 -5.920845 2.5350618 15.271967 13.772835 22.137714 -4.3045106 -21.406422 -0.28320467 14.783141 -27.31311 30.356955 18.493279 -3.7426863 22.903503 13.572983 -2.2660496 -18.42747 18.597284 25.425646 1.1671262 9.355431 -1.1824945 27.307764 16.955053 0.26354796 -6.3375654 4.928396 16.734034 27.130991 -24.5766 -4.7975206 27.608116 -22.410994 1.3597538 13.218166 0.87283385 -24.055336 1.6367842 -5.2420235 3.965757 15.502332 20.950632 24.159128 -11.803011 -14.745687 4.662607 -19.290714 -11.1739235 12.02513 -11.592357 25.665195 13.9961405 -18.673658 -0.56490904 6.1906314 13.916144 10.373421 -5.4626837 1.5964079 -6.163475 24.53033 9.725078 1.2195023 -5.279623 1.5265336 0.35708022 -7.832565 -3.607897 12.38008 -0.17789245 -4.335369 -3.402052 3.4769473 0.44948643 14.064708 13.867037 3.3185909 -2.9788442 -5.908645 6.31485 5.3005414 -4.072069 -1.6059121 -0.60711056 -7.4803195 -9.805036 10.950087 16.757778 3.0088708 3.092233 3.2573702 -5.1023765 14.15351 11.573142 1.010417 3.8671045 2.6241992 1.9264377 0.65607214 9.7696495 -2.4047873 4.5679073 12.653621 -0.66856587 -2.9375932 -5.5136127 -10.634012 7.4987 -18.442007 -8.640308 -5.7233 -1.482946 0.39465514 -1.3947151 -0.07673551 13.510174 -4.7286677 -8.239625 2.6396735 1.6147674 19.388351 -6.5243773 -4.0234222 -6.7439394 6.72613 -0.32736218 -0.90904444 -7.8667855 11.67221 0.5826439 2.1435225 -5.2051396 -4.0319757 2.4161177 15.463323 8.557955 5.6862803 0.10257648 -1.2099562 6.4226503 7.374356 -18.154501 -6.677137 -6.101505 0.6149084 -8.3655815 -4.794076 -4.436259 6.5735397 -3.0930698 8.298743 3.8379862 11.665239 -6.457139 -0.9794598 5.397673 14.163085 -0.060257535 20.179028 7.3129673 0.34365284 -10.926342 2.6780944 2.7708204 0.894541 -4.098415 -9.754519 2.344856 14.200854 -5.7415633 0.020217374 -9.206607 8.594528 -2.6682065 16.624361 1.2015125 14.736917 -6.807383 4.9725785 -15.462398 -3.7453485 9.659484 5.2443366 7.238126	(2E,5Z)-octadienoyl-CoA(4-) is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,5Z)-octadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-), a polyunsaturated fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a (2E,5Z)-octadienoyl-CoA.
71627225	13.0409565 28.33485 9.03822 -16.39331 5.5564604 -30.415142 -11.854963 18.642769 -9.139549 23.016602 34.20915 -22.84279 4.3809047 6.9095054 7.286578 -15.587092 10.009027 9.865448 -45.109093 13.399575 -22.366785 -19.993193 -16.505136 -31.163973 -22.963406 17.994665 6.6340375 32.62274 -15.375483 -22.466843 -0.71145487 -11.5547905 -2.9405906 20.448862 36.235847 18.9412 1.3668133 35.43351 -1.4162076 15.093876 -11.3911 -16.767033 -6.5330286 -9.758952 -29.77268 4.701479 6.6315627 2.425576 -8.6238785 14.265408 35.008232 7.6927533 24.479109 19.158678 23.179838 -15.63947 0.86004484 -1.4807221 -7.5265493 -17.049137 5.2348204 -26.605335 6.4931326 30.767382 4.0733905 0.5084728 9.063133 1.4110842 12.06298 -12.308247 5.8875117 2.6451437 -23.87023 11.550597 -3.3634195 7.011867 -21.789413 18.81512 11.930896 8.934381 -15.173067 -10.449827 2.3523252 23.028952 6.6941195 -2.9325368 11.132272 8.456257 31.523146 -21.31831 -0.08363454 6.371666 19.312792 -1.4053622 -10.971237 -2.043878 14.166562 -1.0037346 9.300017 12.367962 16.671484 11.810866 -18.299301 -2.496971 -16.811771 5.9111075 1.1534986 -0.71819675 16.115683 33.674255 -25.004465 0.18304318 -28.289564 -8.694967 14.663868 3.4699526 -13.031335 10.779226 23.575106 27.024012 40.944485 -1.5473576 -22.109097 0.0074264295 25.156485 -51.42327 41.19789 35.480396 -7.3619223 35.61925 28.582853 -14.070003 -22.822536 22.402596 35.7973 -4.620626 15.243041 0.34113926 42.95387 19.454927 -6.0800757 -5.506254 8.461857 23.291737 39.845238 -44.79978 -10.663767 41.851387 -33.244568 1.026395 14.975436 -1.016616 -34.94102 4.337275 -11.514063 8.856652 18.344994 33.302876 43.794437 -14.257498 -28.480396 11.11986 -23.194147 -19.21644 24.254974 -8.810829 28.575014 28.087624 -23.112316 8.773767 7.8415003 22.738747 9.6397085 -2.2400048 1.1224036 -3.9785206 41.482994 13.7048025 -12.292028 -16.367662 2.8084984 4.0679603 -13.440112 -3.6827 23.054415 4.7330284 -9.097594 -4.995492 10.791804 11.871022 16.91401 29.322771 1.9986546 -4.9718485 -4.9750123 12.144598 10.150704 4.6265893 6.749183 2.3737388 -12.790326 -8.9089985 14.878033 16.762106 8.568356 -6.9715366 4.120288 -9.1914835 15.990766 9.0614195 -4.687337 5.518334 12.534429 -12.222563 4.0730157 5.1265845 -4.9036226 -3.2637336 22.715033 -7.2108235 -8.5658865 7.5106344 -18.672968 12.107429 -42.610043 -2.2421906 -15.851347 -3.5241818 -7.99898 7.804428 4.963294 15.424478 -9.31269 -15.166734 5.3615737 2.5059023 34.798992 -8.2357 -13.581863 -10.897334 4.193925 -3.7228506 1.7816696 -10.909108 12.462091 6.9814262 1.5775187 -6.2407107 -9.63999 18.246168 26.842478 9.385632 3.6063216 2.4371417 3.300708 -0.10770233 18.720057 -24.510954 -19.146244 -14.022328 5.4545236 -16.345089 -7.335327 -10.402524 11.836563 -2.182208 13.888455 -4.569213 22.823288 -10.484916 -9.77848 2.4934332 14.489471 3.8735073 17.524984 25.156239 -3.607564 -12.296198 13.47323 -4.625281 -8.090211 0.8248293 -14.79829 1.7541579 24.422468 4.2172093 2.8212714 -13.978332 17.83474 6.5698514 24.506546 3.812451 21.044588 -6.495905 11.675383 -19.199451 3.7087336 9.836094 7.906525 11.567797	(18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA.
6443665	-2.2111456 11.689179 0.62252676 -3.7671852 -3.3526247 -24.647688 -3.9485672 1.2054781 7.9217453 6.603489 5.950467 -12.813671 -5.2440243 14.342329 6.809213 -3.2707872 9.995682 -5.2245755 -30.5734 11.300464 -5.1853724 -17.989601 -9.536572 -8.48773 -8.006991 0.26880518 3.6465945 12.43691 -1.9726403 -8.613413 0.34915406 -3.5862596 5.5972943 10.565799 17.34416 3.8916461 -2.6419735 8.935357 1.4050324 1.0858331 -11.207365 3.8564053 0.86686647 -5.7503715 -3.3170373 -0.52961487 3.1387296 3.6389093 -2.221653 18.744928 11.041492 -1.7933856 6.9681377 2.8273826 7.7738194 2.966773 -10.304844 4.4680953 -3.4596114 -2.965567 2.3511643 -6.524419 -2.2492678 6.8368015 -6.177555 0.27931088 5.3172293 8.546353 -3.4307156 -5.1179924 3.7108586 5.51658 -9.217777 3.319497 0.11226222 -9.125568 -16.486305 18.45295 5.192088 9.774219 -3.6364288 -10.245342 -4.0256686 4.4237876 2.3691828 -3.165861 7.22305 -1.2049477 13.282961 -7.738188 0.4697144 -5.249464 -0.467321 1.2502441 -1.8884472 -1.6576029 7.234979 4.1937532 -7.828644 -2.0315914 7.6628456 -6.774334 -19.743261 -1.5507298 13.548241 4.9421926 0.970707 -0.10911327 1.942663 1.0568067 -7.5898814 2.8212478 1.3078911 -7.5204105 19.126017 -10.584599 -1.3988569 2.9443576 9.208388 14.231718 8.75659 0.36743054 -14.586072 -4.2362657 9.293671 -19.644197 14.9141445 11.085124 -12.183438 8.561456 3.1971962 3.5155609 -15.714898 8.959548 26.894459 7.0413437 5.661419 -5.288023 16.7166 17.4474 -7.469337 0.26815915 2.0931501 6.2320347 24.076376 -11.179815 -11.852091 13.5994 -14.350303 0.59491026 13.572291 -0.5885271 -22.381788 6.077274 -1.5636444 4.9332194 19.002909 8.678211 13.702474 -10.428448 -14.293573 3.558826 -5.986872 -4.4974065 9.246205 -4.082001 32.601097 9.227337 -10.427246 -6.2405634 3.8283253 12.417526 11.802114 -4.4849286 -3.334446 0.4024731 13.411949 8.785703 -4.679204 4.283892 -5.8363442 -2.8029413 -18.157303 -4.180028 2.594727 -6.2304106 -3.0154252 -3.874405 0.35442775 -1.7331076 11.058683 5.869404 2.552969 4.025813 -3.2278848 8.419083 10.573354 -1.1943649 1.3644317 1.6723359 1.8273978 -8.674299 5.0619154 14.018094 5.271178 -0.95809877 0.84500754 -5.0104566 7.9654446 7.5985637 2.859112 5.577943 -3.6822221 -5.5130377 0.9410924 5.1050997 -2.0459487 3.008797 4.997829 -6.9551063 -0.7984961 -8.162622 -4.707762 8.18849 -7.9900203 -9.101113 -3.4934294 -0.84471244 4.9294205 -0.64188653 5.21832 7.2215347 5.4986515 1.3271236 -6.3996964 -1.9529492 5.8658314 -1.0038862 -10.853993 -9.381497 -5.9822435 -7.618944 -7.59401 0.27297455 7.5709357 -0.30539563 -0.40619954 -3.8047972 -3.9254842 -1.6415477 7.152599 7.6949496 -6.8164725 6.6243515 4.2002826 6.061483 3.6930535 -14.313072 -4.027165 -1.3332506 -7.623846 -11.221814 -3.10948 2.181727 -5.557307 -2.3506393 10.084737 4.4873724 6.602941 0.24232045 3.0125895 -1.8202124 -0.7031042 10.376058 15.020068 13.025606 3.0469975 2.7797549 5.1650205 2.0880592 -9.188217 -6.4683256 -2.3184936 4.303244 10.079882 -11.147411 -4.9635854 -2.7155142 16.311853 7.131528 2.4551532 -3.8120918 20.509201 -0.124137625 2.557063 -16.23526 4.15593 -3.9967446 9.924436 9.440426	Hydroxysafflor yellow A is a C-glycosyl compound that is 3,4,5-trihydroxycyclohexa-2,5-dien-1-one which is substituted by beta-D-glucosyl groups at positions 2 and 4, and by a p-hydroxycinnamoyl group at position 6. It is the main bioactive compound of a traditional Chinese medicine obtained from safflower (Carthamus tinctorius). It has a role as an anti-inflammatory agent, an antioxidant, a platelet aggregation inhibitor, an antineoplastic agent, a radical scavenger, an EC 3.2.1.48 (sucrose alpha-glucosidase) inhibitor, a neuroprotective agent and a plant metabolite. It is a C-glycosyl compound, a member of phenols, an enone and an enol.
448962	3.883779 5.9973545 -0.81746584 -4.4118857 0.6938669 -1.1902757 -5.6319675 2.9396992 -5.5734363 4.7551327 5.4104548 -5.1753106 0.46688783 3.2382321 0.14486316 -0.69736373 4.126567 1.1488607 -1.599067 3.530737 -4.270647 -0.22577655 -5.506096 -7.3660674 -0.79811966 1.599561 1.1626703 8.886437 -3.1557624 -3.0327077 0.70884585 -1.735847 -0.3859035 3.8632774 2.9391541 1.034003 1.0571373 3.4210117 -0.17082462 0.6164861 -4.9274273 0.8330734 4.5478864 -0.49905956 -2.853565 -2.2106147 5.515639 -3.9793267 -2.874711 2.0281315 4.6750107 -0.054399356 1.651642 1.3870357 0.2393497 -0.44804716 0.048222885 0.38305956 -2.2104044 -0.23514691 1.8619696 -2.8231509 -1.0401778 5.0110207 1.1993573 2.5053644 -1.0581739 -1.1378454 0.08305691 0.9307785 -1.0150838 1.1216452 -1.3480691 0.55753285 -0.100974485 -2.2516847 -3.28528 6.216963 4.730355 3.3892589 -2.1014307 -3.5820227 -1.0959023 2.7844462 0.9749144 -2.6645539 0.9150173 -1.4476321 11.245554 -3.368675 -0.9588757 -2.4188268 -1.5270495 3.6264775 -2.7160745 1.9233412 0.5496214 -2.468519 -3.4656596 1.8914387 0.6175157 -3.2117252 -6.223709 -0.8808128 0.98341167 2.6853383 -2.6737375 -4.254907 -0.34111142 5.562362 -3.9266553 -0.14257881 -1.9453983 -0.5414028 4.8222346 -3.1712546 0.80257106 1.1678592 1.388208 5.5239797 1.0640602 0.06880087 -3.4719784 -1.9831773 5.67011 -6.8069944 6.6267605 3.525703 1.1181731 5.7667074 4.332795 0.3365162 -7.7091584 5.3879724 4.711138 1.7707506 0.8540955 -1.3095894 4.310448 3.6430426 -2.2307553 0.20089667 1.7395121 3.4735816 4.132637 -5.6143813 -2.7064538 6.6473365 -4.5634484 3.370517 2.8361156 -2.855957 -3.2488604 0.56938624 -0.82519776 -1.1608204 2.4077697 1.9696356 4.365072 -4.0666776 -4.5967264 -1.0893074 -6.3065963 -3.958549 0.9816078 -3.3646889 8.296862 4.0705843 -3.717231 -1.544589 -0.62697566 -0.15658677 4.494427 1.2775414 -0.53663355 -0.6909289 1.7771025 3.8112645 -6.871967 -1.2686002 4.1614223 1.3130788 -4.9039493 -0.28196996 3.467434 1.3426045 -1.2006583 1.2286777 -1.8275857 2.5090365 6.8866334 2.803543 2.3233342 -0.54720616 -5.1289268 -0.60791045 2.6906571 1.4256638 1.0542074 1.4954325 0.23301353 -6.5741506 3.2478633 7.0568 2.0161338 1.4093117 1.8356503 1.0364186 2.157961 6.702479 -1.4488039 0.41435206 0.82930464 -1.5319928 2.7030897 1.726218 -3.4590707 -3.0948215 0.96108913 -0.14894018 4.0648932 -2.5985785 -5.758651 -1.6869465 -4.6523547 -2.1947513 2.376728 -0.83915234 -0.58397126 0.23919672 -0.5259472 3.2776563 0.534185 -2.25511 0.7459478 4.465892 0.18042505 0.96895474 0.025966682 -0.20116392 -0.30031118 -4.1660886 -3.2860563 -0.097758695 -3.1461718 -1.4214796 5.282426 1.6995643 -3.995881 1.4455286 4.6057105 5.455739 4.1725364 -1.3589323 -3.3502834 1.7888927 5.6311145 -5.1889744 -0.30337527 -6.1109614 -2.7464151 -1.123192 -3.4934266 -0.020323899 -3.5839903 -1.8190264 -0.6067901 0.19632311 5.4847417 3.176022 0.0056964606 -0.9264569 3.1058257 6.7550073 8.05312 -5.44633 -2.2209494 -0.6120999 -2.5827575 -2.092975 -7.849337 -5.411715 -5.626972 2.1297927 3.4877946 -3.5480664 2.364438 -2.7463214 3.2978573 -0.34241584 4.230477 0.6405198 4.911023 0.78622615 2.2380853 -7.752665 1.891027 -0.32169518 0.5874099 5.892369	1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by an (N-methylpiperidinio)methyl group. It has a role as a hapten. It is a monocarboxylic acid amide, a piperidinium ion and a member of benzamides.
23427219	-3.205339 7.487311 -3.9025686 -5.88613 -1.6006217 -6.874464 -10.720453 3.8196917 -4.515299 5.378182 10.327847 -9.098352 3.0487838 11.121262 6.102114 -4.4296355 2.9028866 0.12594673 -15.231826 4.138643 -5.616886 -4.657842 -2.4168272 -8.15729 -3.2920198 -1.3054973 0.66201615 12.020318 -3.3591967 -6.8554363 -1.199321 -2.257573 3.0553894 5.9068303 3.562347 7.317929 1.9297719 3.4493935 2.7783406 0.5443318 0.3303758 2.930382 -0.40391123 -6.722239 -2.4323707 -3.8529 7.6697497 -4.5042443 -0.62966794 5.602836 9.319636 -1.1415733 4.0736284 6.5624695 -1.1315774 -1.1782722 -1.2680831 -5.424953 -5.2562704 -3.8535817 -0.59449244 -0.49468654 -0.63217956 3.7885168 -4.116605 1.7456119 1.2153825 2.6826317 -0.2501147 3.369402 1.1178626 4.5315995 -6.6804056 0.8386176 -3.7822247 0.13785622 -7.206994 9.317086 6.7609243 9.872164 -1.9223669 -4.604974 1.5892558 3.5522983 -0.5731861 -1.5462389 0.75500906 -3.7340517 10.781368 -3.5718355 -4.4342165 -6.7339735 1.7823446 2.3802013 0.11619939 3.518093 1.2842791 -0.2578935 -4.8907027 -0.19573776 -2.0950494 -6.1364326 -7.987494 -4.7929044 3.9394703 0.31886086 1.0405608 -5.741347 0.38414863 3.7903323 -5.5299153 -5.686341 -9.721256 -4.571128 8.350792 -4.5493126 2.4522882 4.08334 3.4669456 8.084103 3.8667922 -2.2415125 -5.452209 -0.89801043 9.499376 -9.592988 10.934462 7.5962152 -1.7425874 3.966827 8.373059 1.5451715 -10.685825 3.9146411 10.222025 2.370749 -4.1172576 -3.7286422 6.8350763 9.852078 -3.7237244 -1.6853682 -4.0133214 7.987594 8.819549 -11.593451 -2.996937 1.4872557 -8.62588 0.5562214 7.180814 -3.0777922 -16.321264 4.584301 -0.18979535 -2.2896514 5.6170506 3.2603278 3.4189894 -11.465638 -3.7003798 1.2103279 -4.8780365 -6.7259474 6.3789 -5.075418 10.467956 6.1385336 -5.496694 -3.1173954 -1.7533944 0.59225774 6.521679 -0.6712187 1.5859377 -5.4724913 5.1963224 1.6798946 -5.7770824 -2.3485754 7.9545155 -1.7421296 -7.126113 -0.9597976 5.2496643 -0.52454627 -9.024381 5.757211 -2.7193077 0.25134048 9.660559 0.9675566 0.753774 -4.0940833 -3.5065794 -1.8834174 5.2036686 -2.2366073 -0.14707966 -1.5995691 2.432691 -8.256784 1.3170016 4.962372 -1.3234743 3.5041351 1.7265437 -3.3160267 9.382663 2.9656398 -2.1429625 9.577229 4.6613555 2.9775867 6.674269 3.8710048 -3.2646277 3.7988386 -2.0554092 -0.8679085 3.199346 -10.058643 -6.5348654 -2.3213978 -9.767674 2.4674532 9.275614 -2.3682523 1.0690802 -3.609497 0.0131555945 10.524555 0.9649009 -7.1633444 0.6793139 1.2985977 -0.5827378 -1.9946399 1.3458302 -3.0344613 0.30812877 -3.6267533 -3.8486657 -1.5193105 0.41624236 -2.0240963 4.6946096 0.20248199 -5.6877346 1.7666104 4.848481 3.1221185 5.3138733 -1.093758 -5.453855 -1.1065845 5.24796 -4.4408503 1.9093386 -6.896132 -1.3561194 -6.1037893 -8.169324 6.7658777 -6.4299345 3.061679 -1.5608943 2.5462282 2.2635736 4.0813203 1.9043016 -2.7095687 1.6445202 10.614954 12.0884075 -4.613412 4.584693 5.27187 2.0660932 -2.0779533 -10.297939 -5.237047 -4.808936 7.380828 5.8258743 -2.66259 3.1891987 1.0216995 5.247558 -1.8176012 3.8300605 3.659585 7.031176 -3.808271 0.5572035 -6.3155394 2.7266269 2.8145506 -0.10531725 5.017655	Cystodytin F is an alkaloid that is an enamide obtained by the formal condensation of 3-methylbut-2-enoic acid with 6-(2-amino-1-methoxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enone, an enamide, an organic heterotetracyclic compound, an ether and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid.
3283	1.5620311 1.1236184 0.20895001 -1.0646967 0.0724712 0.81940037 -1.4287329 -0.24254379 -1.9181845 1.158529 3.1314833 -1.7145131 1.0731052 1.0276906 -0.67727 -1.105287 0.35406747 -0.02700001 -1.959969 0.8913231 -0.7687038 0.16822861 0.21631563 -1.1355017 -1.300586 -0.456949 -0.7486374 1.5078173 -1.3273573 -1.3980883 0.20131287 -0.29983786 -1.2874315 1.8567882 1.5129548 0.6754036 -0.2332195 2.0102878 0.47750652 0.18878871 -0.6885647 -0.04846707 -0.5016953 -1.23479 -1.0735064 -0.31164855 0.38610682 -0.6852206 0.31273732 1.1057796 1.2335408 0.030909501 0.07111503 1.1175009 0.32942444 -0.86603487 0.38418695 -1.4408822 -1.1390275 -0.45150822 -0.3355412 -1.8765806 0.27582845 3.3954268 1.385255 0.42854065 0.2493066 -0.9951765 0.92517513 0.5988405 -0.73767143 -0.69833535 -0.67585844 0.8259202 -0.023121815 0.7115885 -0.267488 1.6989925 0.05646737 0.09722316 -0.8622112 0.30415565 -0.10034408 1.068489 -0.27208224 -0.0061371885 0.48613507 0.37054422 3.4936428 -0.8360187 -0.33146757 1.2097391 0.36443084 0.27081132 0.29438254 0.9570501 0.8708146 0.4250001 2.0823421 0.74702525 -0.0039993282 -0.22927931 -0.42278832 -0.2163238 -1.6852957 0.91503054 1.4503295 -0.9385595 -0.951843 2.5102036 -1.2533245 -0.37631416 -2.3026066 -0.40789592 -0.13987105 0.4790551 -0.5791395 0.5686605 0.7873025 0.68925285 1.7477298 -0.27571946 -0.84466106 -0.46357718 1.2848856 -2.6454332 1.8292193 1.3176935 1.4544705 1.6873055 2.5116417 -0.8141725 -1.7891259 2.617603 1.19476 0.7558572 0.4051767 1.29202 2.0121899 1.0961521 -1.1827884 0.72613966 -1.1059124 -0.36922222 1.9080629 -2.6477332 -0.85728234 1.7299793 -1.1519876 1.4749478 -0.38078433 0.7767856 -1.3593327 0.78042877 -0.49559844 0.32895112 0.5313734 2.2899554 2.6398396 -0.7537735 -2.107706 -0.12720174 -1.85747 -0.7976957 1.2252438 -0.25153446 1.7999345 1.7535034 -2.1471102 1.1862288 1.6806548 2.0034797 -0.34270194 0.63212913 -0.673784 -0.69810665 2.9609635 1.3065236 -1.253106 -1.7489045 0.46482873 0.7693651 -0.81620973 0.3395691 1.064053 0.31481975 -0.6935382 0.4402262 0.011340962 0.32563242 -0.3669377 1.7723176 -0.25734198 -0.3987533 0.8695438 -0.2953263 0.003115207 -0.07432519 0.19695741 0.7201624 -0.9188411 -0.202511 -0.29794383 0.9064645 -0.06667918 0.1737204 -0.11234334 0.1052005 -0.18553323 1.2480768 -1.4629092 -0.54681486 0.90773916 -1.1466665 0.35318065 0.6343086 -0.9443306 -0.3077418 1.2478794 0.291161 -0.40778637 0.8985368 -0.9404108 0.87756467 -3.3709955 0.8026235 -0.6672318 0.09904556 -0.2269187 -0.49566364 1.1723688 0.377618 0.012928948 -1.8795564 0.3140939 1.2430208 1.8148806 -0.22597633 -0.004009243 -0.1988723 0.39421776 0.63348734 1.5791404 0.25055686 -0.08900389 -0.49724874 1.7274723 -0.53841543 -0.7447382 0.9216325 0.3967879 -0.012841776 0.5779453 -1.7581034 0.33049262 -0.6445472 0.07646699 -0.63787234 -0.20613618 -0.63256234 0.4458061 0.65733683 -1.8446534 -1.1502593 1.5333276 -0.08585623 0.09232864 -0.51740384 1.3717872 0.34275487 0.43896943 -1.297837 1.275959 -0.089331 1.2786725 0.56235564 -0.11769448 -0.55767727 1.9073231 -0.43186688 -0.75092596 -0.82346106 -1.1941351 1.0117024 1.8220469 1.1652601 1.3307934 -1.6287202 0.33504507 0.8474589 0.9520976 1.2396879 1.7974672 -0.4595302 1.4620533 -1.6743077 -0.42115197 0.8897219 -1.0259205 1.5111128	Diethyl ether is an ether in which the oxygen atom is linked to two ethyl groups. It has a role as an inhalation anaesthetic, a non-polar solvent and a refrigerant. It is a volatile organic compound and an ether.
636970	-1.0219958 5.422654 -2.8020406 -0.79557383 2.381012 -4.7208686 -5.003977 1.7686116 -3.4721246 1.6171713 1.4207389 -2.1827655 1.8234731 5.613477 3.6497128 -0.8006392 1.0457186 2.7029634 -4.559489 3.8072333 -2.851366 -0.46296138 0.21058673 -3.0998778 -1.0729707 -0.8718643 -1.9451009 3.762484 -1.744434 -2.6820948 -1.998985 1.1590183 2.1901813 0.88263726 0.5069343 2.8745692 2.0553887 1.1818806 -1.0207021 -0.08913861 -0.24753474 1.4723657 1.4372597 -1.1336057 -1.2577268 -2.2259512 6.44238 -3.4607573 0.17178789 -0.36552066 3.2816346 0.6267848 3.7098942 1.8145537 -2.534513 -1.66624 -1.6485338 -4.4057236 -3.5192928 -1.1376665 -1.7443438 -0.39422888 0.45524734 1.5476906 -2.7573125 1.9246483 -3.2088966 0.21451311 -1.988013 1.4876242 -0.2750253 3.7738993 -2.145141 -1.625131 -1.973249 -0.70839745 -4.7866187 3.5249429 4.3187866 6.3256207 3.0296907 -0.66340435 2.2842498 1.5026208 -3.1770144 1.1393651 3.1412914 -2.2820761 4.5688157 -1.1946832 -3.455448 -4.5381384 -1.7072272 1.1441021 -0.05567974 0.93910635 -1.3321488 0.03365171 -4.671563 -0.566243 -2.8357105 -4.2043657 -3.490621 -2.8266273 4.192829 -0.24260275 1.0223682 -3.832791 0.105124846 1.4521142 -0.3320773 -4.80257 -4.42748 -1.9992805 4.319939 -3.5790625 4.064744 1.2351451 0.44434267 4.8671503 2.7781432 -2.747759 -4.5402174 0.78316253 7.1780057 -4.719085 4.837629 2.564763 1.4762516 2.4382925 4.7175064 -0.90981287 -5.861564 1.3994612 6.212098 1.5648623 -2.0621128 -6.5926228 -0.4887261 5.7056427 -3.2411296 0.853546 0.34436435 3.5257943 6.900713 -4.468785 -0.7815314 0.8126502 -6.5994606 2.743936 7.1407304 -2.831259 -8.702939 1.3312296 -0.6918046 -2.2379885 2.6279242 -0.6482613 0.8299471 -7.8235674 1.7120385 0.85497725 -4.4999433 -2.2907038 2.4847422 -3.7341845 6.218768 1.7834601 0.734613 -3.0385046 -2.4245377 -3.0256069 5.4347367 -0.9785846 3.539998 -3.4052749 0.8192874 -0.8969257 -2.643408 -0.004717309 6.925023 -0.75680876 -1.7955984 -3.0690882 4.747449 -1.1210337 -5.6121283 3.3595307 -2.6935613 -1.685587 9.357461 -1.9846739 0.011473741 -1.7713931 -4.5198717 -2.0752375 2.9976823 -1.467363 -1.9334137 -1.9295855 3.3075106 -8.957224 3.1377013 1.2565502 -0.07952134 2.4394042 0.58226687 -1.8744637 5.7355247 2.4037778 0.009387701 7.4213643 2.446879 2.3782368 5.2650576 2.2216618 -1.4039397 2.4120412 -2.8550546 -2.8084822 2.0848055 -7.6801515 -3.029947 -4.4029317 -5.538121 0.22284956 4.673457 -3.2009816 2.6367607 -3.6246629 0.36411047 5.2553225 3.3475919 -1.8111928 -1.1638674 0.29639572 -2.1214209 0.21844114 2.5104423 -0.3767543 1.3137175 -5.9119635 -3.7527256 -0.059316613 0.024819106 -1.8633335 2.8661196 0.7864637 -2.372355 2.393259 1.8929379 4.5322146 2.2723176 -1.8370246 -4.050082 0.6683829 3.1973743 -4.0771356 1.1346465 -4.750976 -0.97417486 -1.2883506 -5.748985 3.0390296 -4.3443274 -0.9330579 -1.0069668 1.4973345 0.18332279 3.6010628 0.7886482 0.37169042 1.7543097 6.628738 7.5551815 -4.2557845 4.1394625 3.2729256 -1.5144631 -1.611758 -3.190286 -5.3270397 -3.3688784 4.9469466 1.4571064 -3.6116214 3.5042527 -0.33196464 2.0606904 -2.2552373 1.8797473 1.6503683 3.5398498 -1.9822513 1.3956755 -2.495088 0.21156062 2.0912051 0.9146849 1.3481392	Camalexin is an indole phytoalexin that is indole substituted at position 3 by a 1,3-thiazol-2-yl group. It has a role as a metabolite. It is an indole phytoalexin and a member of 1,3-thiazoles.
86289939	-1.388812 2.875327 2.9332645 -3.7736948 -1.2269356 -7.3409085 -1.8219115 3.172197 -2.38839 2.6740167 6.770896 -6.810725 1.6673081 0.97238517 -1.0382237 -2.7613158 -4.761061 1.2656076 -6.5851803 2.5556982 -10.153947 -4.1287 -6.72704 -6.7045755 -1.8103696 4.2412634 0.55405515 1.8973241 -1.5569557 -4.3929505 -1.9713237 -6.0135984 1.2658645 3.468347 4.1354675 1.0841209 0.0038793068 3.3507574 3.695968 5.7176304 -2.6154385 -7.367337 -2.8308043 -0.17748487 -4.657529 1.2242309 2.1310751 0.796309 -3.800439 3.2402587 7.798663 -0.040991664 3.8147118 4.4404078 3.6416306 -1.9156721 2.9371226 -2.6474571 -4.5982914 -0.5233885 -1.5964655 -0.8544169 1.8795605 1.8967209 -4.03717 3.5296175 0.569202 -0.46809167 1.4878033 0.026102573 0.8552363 4.388182 -4.4741783 -3.5854402 -5.0917172 0.7979012 -4.6171675 -0.83185226 0.5745873 6.6442285 -1.5315807 -3.5464363 0.740492 3.7087517 1.0173889 -1.8568043 3.7723558 4.8577194 -1.1600442 3.3988743 -2.5404105 1.03913 -2.012125 -0.29769695 -5.663105 2.16319 1.5604843 -0.6717813 -4.319718 -1.0483662 2.0846207 0.38327473 -4.3659773 -2.9014592 -0.07198976 -3.2345834 3.5542152 -2.2419186 -0.020022515 2.9026537 -1.5659667 -3.818574 -3.282701 0.41172203 3.9252036 -1.2200711 3.7694845 -1.0071579 6.701106 2.8463194 5.6791034 -2.1673594 -7.462859 -2.3461573 2.3792937 -4.5406632 7.991948 5.933082 1.9054394 0.13653442 7.465729 -1.3232205 -5.421908 2.3365684 4.9451776 1.5283365 2.1307032 -4.4680395 8.736442 1.2330104 -1.2034823 -1.0654246 4.800066 9.526004 7.9892554 -4.1223407 1.6203398 4.067414 -4.384632 1.4252074 1.0007569 2.9913886 -10.521752 -2.8224888 1.1316614 -1.1464685 6.2097964 2.0709524 2.887875 -1.5592828 -3.3707397 4.2356367 -2.1316466 -5.5618305 3.1611772 -9.553174 5.2686863 1.7982471 -3.0371783 3.2660334 -2.1664317 2.0400186 2.1772294 -3.9852874 3.507584 -2.9457343 6.0138454 1.2104824 -0.10542634 -7.2310104 6.8834352 1.1291101 -1.852731 -1.2568552 4.850132 -2.9864275 -6.085913 2.393963 3.3792937 3.0927064 10.709377 9.01995 -0.7900054 -3.6695483 -8.012464 2.0341702 -1.254747 0.6452085 1.7372175 -2.4408402 -3.5374331 -2.5789027 3.348099 2.9311373 -1.4293438 0.5479082 2.252806 -0.8012664 4.3293123 5.144898 -1.2504123 3.3816073 1.3357329 2.3515208 4.7773333 2.2202184 -4.259296 1.7512708 1.5298581 0.37317795 1.5943794 -1.1873634 -3.0560303 0.4622522 -9.197173 -2.2503815 0.8453424 -4.7222 -3.4397259 2.3397465 -3.7639053 6.813319 -2.5104547 -3.6281188 5.158666 -0.8259295 3.9470537 -0.7857626 2.50998 2.8475707 5.119304 -2.2539952 -3.2013571 -3.0732894 1.7892952 -3.9268684 -0.52371144 2.7736282 -4.856067 3.4587128 4.568886 4.1250715 1.1815815 5.0375223 -3.410802 1.865444 4.9398685 -10.811803 3.240463 -2.2253675 0.45419863 -3.1225386 0.27758223 0.43859935 -0.7387073 2.4252656 3.7114153 1.6852638 7.2962503 0.15695548 -2.4852502 2.5962615 4.121116 6.6590905 7.984748 -3.7447746 4.7075744 1.6220487 -3.6364026 -4.8354926 -2.8171186 -3.032839 -7.642383 -0.044118974 7.2688475 -2.196435 -0.31452572 1.0611964 3.8329854 -2.406956 10.259949 2.2979984 2.5263262 -5.2632866 -0.39672518 -2.7448978 -1.4162842 1.2523055 4.93442 0.9863938	S-(5-histidyl)cysteine sulfoxide dizwitterion is an L-alpha-amino acid zwitterion formed from S-(5-histidyl)cysteine sulfoxide by transfer of protons from the two carboxy to the two amino grousp; major species at pH 7.3. It derives from a L-histidine zwitterion and a L-cysteine zwitterion. It is a tautomer of a S-(5-histidyl)cysteine sulfoxide.
54669754	1.466114 6.849267 -4.026547 -0.035675213 -5.3146276 -6.6067896 -5.0819488 -1.0351214 5.02044 5.642109 3.2219403 -2.0560508 -1.6533473 11.817317 0.5983498 -0.045139287 10.299463 -1.8429711 -12.447697 5.270111 -1.4495654 -9.410714 -6.365057 0.5692765 -6.785967 -2.368056 0.4430806 10.093732 1.4515768 -3.9160297 2.1945798 -2.695907 -1.0499903 5.567667 9.876239 -1.8882854 -0.8536125 4.980446 -2.6682165 -3.1656857 -2.717279 6.7915745 5.451416 -4.367713 -1.9659137 -9.322432 0.21642838 -1.0897883 0.8427883 5.69165 7.3691688 -5.2376776 5.233986 1.283253 4.700932 3.6003733 -3.3646622 1.910426 -3.0845263 0.25167304 4.2483144 -1.7257962 -3.9006872 10.821995 -3.5388458 -0.6274514 5.5851846 5.5753245 3.4912312 -2.0652356 -2.638807 2.6410716 -5.509762 0.922947 3.676501 -2.3522587 -8.323773 9.226582 3.9330592 7.2193007 -6.0881333 -2.0914378 1.6780163 5.9467154 0.66918385 -4.8676085 2.575117 -4.4180856 9.849706 -4.764319 -0.94655204 1.2722757 -1.5684743 2.531207 -4.843404 1.4029564 3.6775455 1.3984039 -0.35617304 -5.232394 2.981938 -7.3152366 -8.108964 -0.79868245 5.8924465 4.6020074 -2.148963 -7.9314237 -2.6915858 4.799599 -4.836739 0.22697398 0.8093497 -1.6244576 7.586925 -4.6676464 -0.006017834 -0.112826616 6.6927247 3.823545 1.4450212 1.0293825 -3.552079 -3.2002134 6.7699594 -11.148835 10.555484 1.5479519 -4.0467005 7.7354236 3.634079 1.7210975 -9.086397 6.013329 12.637676 2.2997563 3.4787128 3.4175785 6.101041 9.702337 -1.8976874 -2.9394577 -2.6293032 2.9723153 5.787158 -3.169677 -4.072316 5.967306 -7.3651485 -1.3321241 0.7931456 0.2275881 -10.802523 3.476516 2.905267 -1.5631831 7.256769 3.9946935 5.6075897 -5.8197694 -9.06488 2.643407 -3.737535 -2.9788232 -3.5700207 -1.4792513 12.477602 6.533056 -10.105315 -2.7813833 1.9786582 6.4544945 2.2463868 2.5745037 -2.577994 -3.288776 3.01579 8.043671 0.32549882 3.5119507 -1.2071273 2.294823 -6.8293133 -1.7867019 1.3027817 -3.8830173 -6.0424805 1.4084253 4.9898696 0.35433963 4.988206 3.680054 2.2311146 -0.5571265 2.2302837 1.5054684 6.8271646 -0.8646208 1.6474315 4.824678 0.8226955 -3.6761172 2.9412508 8.880653 3.8634264 2.0924942 3.0780578 -2.1816967 4.275187 3.8410056 2.3536878 -0.6356209 -2.0474992 -6.7027626 -0.74469894 4.088155 0.7943351 -1.512943 1.2262173 0.023265488 1.2793652 -4.861019 -1.8902314 3.5829418 -4.1980834 -5.484987 -3.2242584 0.111573875 1.1791054 2.2394505 4.167435 1.8879943 4.5852284 -1.3248318 -0.14422226 3.1369019 4.1367545 -0.6888876 -4.089867 -6.0124865 -2.7390509 -2.483728 -4.8650565 0.0008278787 -0.61017126 -3.2288597 1.4100595 0.6623931 -1.9005649 -7.173086 4.248457 3.2114477 -3.7017012 1.6458776 1.7466527 4.902742 3.8416483 -5.0495386 -0.23150232 1.9326295 -4.7596703 -0.7062286 -3.6694417 -2.2688355 -6.389921 -2.2396092 0.14439306 -0.4577758 3.3138685 -0.3271152 -0.3699114 -3.0491567 0.21140791 5.7498536 4.773413 -1.7635885 0.6140239 0.75404096 -0.25313044 -3.0057676 -11.809377 -3.8256278 -2.8884883 4.7533326 0.64943105 -6.6069846 -6.5332036 -1.8011261 6.8279314 1.496142 0.96461886 -3.144921 12.691099 0.956901 -1.2431927 -10.84104 2.6771314 -3.8966217 0.24314362 7.272036	(1S,2R,5R,6S,7R,8S,10R)-6-acetoxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an acetate ester, a cyclic ketone, an ether, an organic heterotricyclic compound and a pseudoguaianolide.
3455	0.55633765 11.010656 -3.487486 -5.948695 5.039103 -6.7542696 -15.9798355 6.936538 -11.263699 4.916924 7.3164477 -10.309453 -2.320707 12.84053 0.23190925 -3.4184203 4.2770967 2.9724793 -9.004979 6.6059895 -10.059001 1.5513705 -5.765102 -14.383971 1.2130738 0.069838606 0.2956545 12.263768 -4.5969095 -4.5971684 -1.4224268 -1.244087 1.1822692 4.46949 -1.1436723 3.553296 8.20396 5.995958 -5.6957917 -3.2635002 -7.8210425 -0.9878251 8.225612 -3.984605 -7.7733574 -3.7539828 10.023494 -8.426207 -1.0668708 1.5917015 8.685153 3.316532 3.5321558 -0.48107195 -9.425287 -2.4329052 -2.5517852 -8.785674 -6.4906344 -0.8933399 -0.054109335 -1.3658218 -1.2914776 6.0874357 1.3739932 4.8030343 -3.5395184 -5.2064614 0.44749883 4.607343 -1.6634865 3.9392018 -0.35919246 2.172539 -3.6592836 -1.2321686 0.6033868 13.519396 10.324897 9.527804 1.0159041 -7.0398355 2.5445273 -0.77108014 -0.9160353 -7.1090574 5.5111485 0.16984032 17.51852 -3.8903577 -4.0640492 -10.854748 -0.7024516 -0.8071377 -2.5472028 3.957921 -4.704672 -2.1991098 -10.289153 4.8927636 -2.0590198 -4.794478 -8.222306 -5.7975836 1.865279 6.9089103 0.82495385 -4.485144 0.34194076 5.543306 -4.709779 -5.824815 -7.295569 -3.138612 11.365196 -8.465705 3.359697 3.7145169 0.7411446 9.010387 1.6673839 -1.7129095 -10.805796 1.3634441 9.162385 -11.689959 8.53288 12.430284 3.4126372 2.7046487 11.373882 -1.66516 -14.709519 6.1457806 10.210625 3.988862 -3.4078784 -5.126474 1.8334233 2.5590527 -5.3007083 3.2492564 4.9623923 5.9809933 13.999474 -10.410007 -3.9754405 6.608585 -10.047586 5.144715 12.088166 -9.475633 -10.1090555 1.7145514 -4.5815525 0.36161816 5.5677357 4.024626 4.1758256 -8.9098625 -2.2728972 -3.5780218 -9.510397 -6.241208 3.730124 -5.8893485 17.329363 3.2490458 -2.4762132 -1.3987107 -1.1456645 -4.1111827 11.24687 -2.2705417 5.9670424 -6.106367 7.2901034 -1.6963228 -13.96733 -2.4752915 14.493849 1.9616953 -7.3428283 -2.0686 9.549978 3.4332817 -7.485955 4.101171 -1.5302742 3.677287 14.473325 -2.3169796 -1.4037756 -5.1111674 -8.498311 -4.144164 1.9141321 1.962134 -0.2721377 2.7387974 3.1379566 -11.267359 1.268227 2.2604525 4.9668922 3.169186 0.7181182 -3.8386652 7.266991 5.8301964 -1.1425207 6.65215 3.3111649 1.9129858 8.35107 0.49874637 -4.779292 0.49102405 -4.5535326 -3.5683122 7.386946 -12.661964 -11.301727 -8.122844 -14.181886 0.006101154 5.8779464 -2.917204 0.98635656 -0.9738852 2.4394557 10.820991 3.5306108 -3.8510818 -1.3386855 2.0696912 -1.5920988 4.4296985 1.5620435 -1.2360905 1.9738637 -9.424356 -7.467609 1.8725733 -1.5580587 -4.4983387 5.813732 2.3766267 -10.305706 4.4927945 7.7527714 10.251173 10.702263 -2.0128713 -8.985859 0.32560948 6.6809154 -8.851726 -0.03532169 -11.641495 -3.2802892 -1.9923913 -6.495946 6.3271847 -7.0347276 -3.3747587 -5.129527 -1.518049 2.8699126 6.095944 1.0469714 -2.1229446 -0.21971968 8.607828 19.785076 -5.9843144 -1.0863693 3.0375557 -4.2649903 -1.7713838 -12.8255 -10.036677 -9.289828 7.0587916 5.4628015 -2.2344663 5.9105797 -3.4695625 5.2896476 -1.0411513 1.8206683 2.066443 13.403046 -4.894185 4.7606287 -10.107388 2.270822 1.4959418 1.0928459 7.6633735	Vanoxerine is an N-alkylpiperazine that consists of piperazine bearing 2-bis(4-fluorophenyl)methoxy]ethyl and 3-phenylpropyl groups at positions 1 and 4 respectively. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. It has a role as a dopamine uptake inhibitor. It is a N-alkylpiperazine, an organofluorine compound, a tertiary amino compound and an ether. It is a conjugate base of a vanoxerine(2+).
91862393	-4.082285 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.0062501 -1.3591614 14.638874 5.3996806 -0.9231515 -6.0234466 -12.200285 8.756712 6.323224 -2.509599 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304018 -5.5901084 -10.70518 2.9260435 2.7623277 7.39139 2.3439796 -7.5101843 3.197703 -2.203375 3.496923 10.744496 20.903563 0.062006652 -6.4652815 12.074795 2.6240878 0.2391944 -13.397595 4.8662877 -2.452986 1.0451944 -3.608853 -0.33702412 -1.2307552 8.393178 -0.94498104 25.743155 8.52845 -3.805977 12.496152 1.0733016 18.880363 0.6982917 -5.14397 12.360324 -4.457781 -2.2638142 5.492502 -8.748819 1.5324728 6.642248 -7.719478 0.08006227 5.5310373 5.665428 -1.273744 -9.572796 0.93728596 5.458817 -13.257964 5.2411046 0.16478509 -8.437256 -20.86592 13.3814335 -0.55451584 3.0898488 -12.092164 -8.626249 -6.656741 3.859969 6.7285895 -3.0060117 10.878834 2.4383726 9.429406 -4.029634 -1.9613473 -0.32490462 -0.6925771 4.315266 -2.3842947 -5.3922057 10.256591 3.9656644 0.7298683 -4.8609824 11.875864 -1.7351129 -16.514782 -0.48805988 12.003119 5.12654 -1.9021237 1.8946207 1.7145023 5.847205 -9.546376 7.6069293 4.8524895 -2.5394595 17.531158 -12.105053 -4.5686545 6.762232 12.364366 9.582102 10.984678 4.100371 -13.258137 -4.7156386 7.859737 -23.40762 19.976976 9.593918 -15.741707 9.862035 -0.27860355 5.4093857 -15.581991 20.227379 25.693579 5.2896395 6.0373797 -4.4490833 19.030933 16.914507 -9.890274 -0.34179822 4.3482666 5.021044 25.962128 -8.456984 -9.700876 19.354746 -15.776575 2.3042502 10.404735 4.997123 -11.871935 5.2699647 0.002207175 6.0942802 22.427917 11.383111 23.645145 -6.0285125 -22.11238 1.8272749 -10.332723 -0.6601865 6.812884 -3.0108464 33.591618 9.679065 -13.5739975 -0.47701585 10.014899 14.312222 9.46001 -1.9652605 -4.0343785 0.68779165 15.077981 15.443543 -3.7902572 -2.223236 -13.323674 2.4513216 -12.180429 0.18988456 0.81340647 -5.0661674 3.2420392 -9.473843 4.2081285 -1.1483356 8.138585 6.5573087 3.3301 8.088462 1.5212328 8.410178 2.3038883 1.3093188 2.7759278 2.7063072 1.3729846 -1.6827161 6.6733646 16.413021 6.094939 -0.8205463 -2.7360284 1.0356522 -0.16352394 9.397952 2.6766684 -3.0443761 -9.132294 -4.61398 -6.4605145 10.181456 -2.1823428 0.6434514 5.343805 -7.3780084 -2.6423872 -1.3240211 -0.7370986 11.628704 -4.955344 -11.809411 -11.588409 3.698904 5.563537 5.5592947 0.24041934 3.0155654 3.2119539 2.2214334 -3.4039211 1.4280181 12.574446 -1.1062231 -16.72876 -7.683119 -4.422964 -1.538351 -1.486274 -2.676345 10.286441 3.2179074 2.3554404 -8.365421 -3.1901045 -3.4748106 4.5452437 4.1329746 -8.202234 7.8581076 8.024249 10.222732 0.37195706 -17.40517 -7.574954 5.34372 -9.22129 -7.0832663 2.5432773 -1.3672327 2.1023624 -4.2602034 8.572321 6.547569 12.396719 -2.1797633 1.3537793 -0.11900812 1.3913434 1.248552 18.026775 16.547596 -2.1063726 -7.9272633 8.640377 8.073144 -0.20254546 -3.4939194 3.2087128 0.8800113 11.631991 -10.799934 -7.4119143 -5.171429 14.965667 4.538405 5.641974 -7.677575 21.028732 -2.4258215 4.469299 -18.41702 -2.8933997 -4.8004227 9.729096 4.5285645	Alpha-L-Fucp-(1->3)-beta-D-GlcpNAc-(1->2)-D-Galp is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and D-galactopyanosyl residues joined together in sequence by (1->3) and (1->2) glycosidic linkages. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.
6781	2.4583516 5.8054795 -0.54865605 -3.6913223 -0.80574703 -4.2981834 -5.415414 2.6195056 -1.7231717 2.1464648 4.9371395 -3.080388 2.020832 1.9051821 0.38906568 -2.1022775 2.7017145 1.495414 -6.409222 2.4318938 -1.7101117 -0.5644202 0.8501496 -4.4507017 -1.2618706 -3.2710028 -0.8647108 3.9882848 -2.4744134 -4.7871056 -0.239937 -2.5782366 -0.59105355 2.896935 1.790198 2.7750542 1.5554785 3.625002 1.110325 2.0966597 -2.5878193 3.1157963 0.69278574 -4.3523903 -2.555693 -1.9456493 1.639061 0.12118794 -1.3934814 2.6420784 6.0282955 0.28026542 0.7057575 3.6173797 0.5977131 -2.516589 -0.7501391 -4.132823 -2.7492175 0.94817847 -0.5306894 -1.8836966 -0.82609564 4.5195394 0.014405966 3.1556842 0.6909746 -0.06263423 1.7562156 3.019369 -1.2423679 1.2340815 -3.1434479 1.7902625 -1.2866727 0.1438098 -4.948362 4.287717 3.096678 4.9773936 -1.183892 -2.2415214 0.59028125 2.4344716 -0.98792523 -1.4496789 -0.3552206 0.62776554 6.8203673 -1.971767 -0.35474962 -0.90417933 0.024283156 3.0324156 0.64150435 0.5840801 2.7359352 -0.7980291 -1.1167164 -0.23886159 -1.6274116 -1.2441072 -2.51748 -1.8545066 -0.5884932 0.23789111 0.96535134 -5.1691823 -0.44956923 2.9029255 -0.34707254 -2.9240873 -4.512715 -0.16397572 2.787961 0.20116359 1.3108058 2.6283817 1.426356 2.1458263 1.8249849 -1.838181 -3.148242 -2.1226087 4.2075944 -5.069688 4.352229 3.765741 3.0690687 2.1245906 5.0120497 -0.1061355 -5.656812 4.9763703 3.7234404 3.2371082 -1.3262604 -1.0459822 2.8317766 4.603603 -1.1596246 0.00940533 -3.409174 0.4461373 6.5180783 -6.8197885 -1.6471988 2.795847 -3.25308 2.6611948 3.7480397 -1.0262353 -6.1482553 1.8850415 -0.7240838 0.779691 3.103057 1.7690129 4.306452 -4.4589295 -4.597526 -0.8058693 -3.5154703 -1.4577789 2.8676343 -2.448764 8.276164 4.580229 -6.4370184 -0.1363551 2.4087944 2.73587 2.9280438 1.8045382 1.2379043 -1.8602576 5.82808 3.250346 -4.1881123 -2.6864026 4.3961086 -0.24759468 -4.612043 0.19292027 2.3422854 0.5406821 -4.67627 2.2726548 -1.3493857 0.9429097 2.5921426 1.7017012 0.3418251 -1.6432555 -1.9251091 -2.3014762 3.1898756 1.1939657 -0.39363724 0.62757397 -3.2477515 -4.3375225 -0.32452124 3.8083556 -0.5158473 0.57179284 2.0481632 0.4906069 3.620986 4.073106 -2.2614646 1.8315058 2.499985 -0.90163445 3.2040012 2.0566804 -3.3512716 -0.9979696 3.3772657 -0.4416263 0.62326694 -0.84736335 -5.313937 0.6883266 -7.7452226 1.397446 1.2411456 0.5630884 0.39375442 -1.8298752 3.2919528 5.339951 -0.52136725 -2.875552 -0.8524382 2.676163 2.0952694 -0.60231376 -0.35177767 -0.36382633 0.24733268 -0.54942346 0.4339 1.4454988 -1.2338402 -3.2036376 3.266673 0.71580315 -2.792942 2.2543964 3.040915 2.387563 1.6000206 -3.7203314 -2.0231054 -0.6100173 1.4777509 -2.6360478 1.4688171 -3.4387777 0.13889283 -0.67421836 -4.6462646 -1.7734578 -1.3507242 -1.5186286 -1.6348023 0.25065207 2.0195165 1.4722137 2.1747022 -2.3031037 3.2779784 5.2596188 5.30163 -1.9062324 0.26631242 0.41745058 0.71750367 -0.39287585 -4.105236 -4.0227413 -3.0684109 3.9497154 2.701961 0.37835568 4.6001916 -3.6006966 1.7030501 -0.087856956 3.7987502 1.9590449 4.835724 -2.0026083 2.6401908 -3.5051825 1.1790925 -0.026353836 -0.3557545 4.997984	Diethyl phthalate is the diethyl ester of benzene-1,2-dicarboxylic acid. It has a role as a teratogenic agent, a neurotoxin and a plasticiser. It is a phthalate ester, a diester and an ethyl ester.
132472322	6.174048 14.553683 0.73182493 -8.373756 -4.608991 -11.881493 -8.885092 3.677443 -14.166562 9.48636 16.077755 -10.493589 7.2515473 5.839841 3.4465935 -7.211271 6.6485105 5.186697 -21.789152 8.846509 -5.420635 -7.811917 -3.5962446 -11.259997 -9.551138 6.2566066 8.568457 14.597242 -7.5712256 -11.101123 -1.7597145 -5.3457713 -4.5856833 8.90071 18.162867 10.947638 -0.21886024 6.162766 1.5634679 6.7822647 1.3681089 -5.9435267 -0.49722636 1.3411173 -11.103092 6.244924 -0.23750749 1.8438997 -5.9547772 2.484696 10.74951 7.96697 4.6756315 7.3371315 1.0137784 -3.4575531 -2.785538 2.9566405 2.4795225 -8.418247 0.08148678 -10.782729 0.9325753 13.249227 -1.1095026 2.421069 6.143334 1.6953616 3.9266915 -10.289699 10.469724 2.7737296 -8.730592 -1.0057361 -3.7011535 3.406617 -8.900227 8.532317 3.1998656 7.2712064 -6.601336 1.6385679 2.7470222 14.360188 3.0933082 -4.377705 -5.382853 -1.2331179 12.210661 -5.351929 3.7861214 1.5401405 8.057477 0.20149994 -2.8565326 4.420716 -2.525508 -0.031822585 -4.940712 2.7809024 7.380181 0.44885778 -7.6868396 -4.5780725 -4.9619927 4.6004534 -5.341306 5.1579137 2.7875268 5.699447 -5.8189883 -4.7520776 -15.470799 -7.8551493 -2.764734 0.19158882 -9.812816 10.62628 7.0988464 13.050413 12.0960655 -0.77410597 3.4445364 3.1801603 10.291898 -18.86295 14.028861 15.282089 -7.5676455 7.570714 12.255027 -3.0383801 -6.3931456 3.8695192 11.269055 -9.269765 -0.073103905 0.17682925 17.442389 4.200757 -1.1009421 0.9877659 6.425537 8.841209 13.390143 -18.794605 -5.906706 9.941362 -8.198592 -2.726395 -2.7667742 -4.1562715 -13.986867 5.816051 2.712427 -2.4844093 -1.2740915 11.888584 15.1880455 -3.8215864 -12.993165 10.488008 1.6145425 -7.0205193 9.536541 -1.791264 8.199528 12.169397 -2.0774593 4.5098214 -4.7996116 12.894215 -0.3662726 2.8752224 -4.238418 4.537617 19.267574 5.5388494 -6.6257772 -7.7942696 4.816177 0.55115426 -12.88183 -1.1939696 8.674701 5.9345484 -8.639792 -4.09702 5.1092005 7.34605 7.133331 14.153258 4.179187 -8.655486 5.610371 9.12196 9.916563 2.292157 8.449262 0.3981337 3.0089598 3.125442 1.3595778 -1.9100693 4.0126905 -4.480535 2.4658866 -9.287513 9.02699 -4.533386 1.7476213 5.6714506 9.090129 -6.1101484 7.7012906 -2.532031 -0.03303379 -7.5285015 8.379862 -3.5995598 -2.9990978 11.308331 -5.6386266 5.5911956 -18.50674 5.5788965 -11.322279 0.32231107 -5.9704595 9.280965 5.716729 5.478376 0.712578 -5.7133236 5.940268 -4.2574244 5.567789 -6.4731684 -9.133646 -14.00107 -5.066701 -2.5748105 1.6643076 -7.4045987 1.1050212 6.107471 -6.308493 -2.1580002 -7.5418916 10.799068 11.356896 5.2471156 0.26239836 4.6767516 2.2589343 -7.4840345 13.885289 -1.4003975 -10.206827 -5.246275 6.9306884 -9.142314 -5.849927 -5.155342 1.9056244 5.7001815 16.923065 -0.9084083 12.032389 -3.9283152 -5.1689553 -2.3501601 0.2610526 3.263709 3.3787565 13.309916 -0.30192167 4.7756124 6.145822 -6.3012924 -11.17546 9.269845 -3.9835846 6.2052064 11.128743 7.0336957 -0.3438092 -0.4363178 11.4686985 8.577702 10.344589 1.7450948 5.426461 -4.74295 0.39858067 -1.9434066 -0.83440906 4.9350853 5.823152 2.064066	(8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid is a docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a S-substituted L-cysteine, a dicarboxylic acid, a docosanoid, an organic sulfide and a secondary allylic alcohol. It is a conjugate acid of an (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-).
101712250	2.733549 5.247266 -3.913498 -2.768676 -4.0325384 -3.8556578 -5.7014656 -0.25061873 -1.6482599 2.8273776 5.9979773 -7.5197716 1.0994765 10.370907 2.9033592 0.27249423 5.917487 -0.9067168 -6.141467 5.3617725 -4.6319222 -4.8708596 -3.1147847 -4.161281 -2.7185655 0.24363258 -0.9524739 10.810114 -2.3077188 -5.3455334 1.2542166 -0.92398053 0.28312904 5.6596193 5.2688785 4.096188 0.014590284 2.751049 -2.2367287 1.3872997 -3.9027765 2.554604 6.8153696 -5.1646943 -0.6573064 -3.4343207 5.5205655 -2.529978 -0.9005493 3.569888 5.631779 -2.5633042 1.7719648 2.487743 -0.34835994 2.6843307 -0.14965047 0.33643067 -1.2259245 -0.24845588 -0.1446806 -3.9875257 -2.7635899 6.342864 -2.2021852 0.5065638 0.96801 3.4142363 -0.580866 -0.4373534 -0.742742 3.6070492 -3.6027102 -3.558271 1.1194658 -3.567565 -3.613491 8.408092 7.229172 7.3506927 0.74430114 -2.1891654 -0.41229567 4.8913903 1.9602234 -4.143825 0.29306993 -3.6185634 10.354655 -4.0082936 0.068080634 -3.4802837 -3.0373046 1.7980638 0.13257301 5.6076665 -0.83134675 2.0827098 -5.952296 -0.3139279 -0.83692265 -9.654698 -5.435726 -0.52025604 3.648401 1.4321871 -4.1242085 -6.3174787 -2.4331298 3.8141139 -3.5483832 -1.1267478 -1.9292891 -2.1268249 5.224334 -3.3156052 2.124457 0.45031366 1.6894195 6.593855 1.3855219 1.3634473 -3.2436552 -1.3521339 7.1126847 -7.6315002 7.396743 3.9066331 -0.716946 3.8426762 4.7274504 1.1464293 -9.861737 0.622688 5.815132 3.4746535 -0.2242602 0.9382558 6.043532 6.4345975 -5.881579 -0.70039415 -1.8923149 2.5071678 3.3945148 -6.244531 -4.4794993 2.3874364 -3.4690814 1.6450714 -0.49039492 -4.3101144 -10.202437 2.6849415 2.3409407 -3.1643083 3.4122667 2.0922165 1.8177053 -5.4063873 -1.5197626 0.6094991 -4.1852174 -3.5112615 -3.1250887 -2.070839 6.243906 2.8741233 -2.1575723 -2.4681034 -1.6016078 1.9884112 2.4520655 0.6253761 -1.322664 -2.840773 0.497965 4.7192335 -3.6199749 1.2026657 3.0192204 1.0279496 -5.5391235 -1.0197935 3.6501024 -0.7209672 -6.101396 3.9944358 -0.7777813 2.4149072 6.1081743 2.0118132 2.8266125 -4.472914 -1.8871282 -2.3278337 5.367598 -1.0420096 0.7965672 0.6680864 2.1705394 -3.0080295 3.3994503 4.996866 1.3126411 3.6480813 3.260578 -2.5575368 3.340149 4.0332026 -0.12857194 2.8236337 -1.4378748 -0.96634424 4.4016385 0.8495232 -0.79628587 0.47274858 0.67198545 0.3940258 4.1774893 -5.91549 -5.6527557 -0.9602609 -4.6457806 -3.4416077 3.2837954 -0.4179306 0.12922168 -0.058178537 3.181499 6.151198 2.6837559 -4.15962 1.6810229 1.1636803 0.09480506 1.0641122 0.2383374 -3.7834392 -2.7221034 -3.3036764 -3.8492336 1.8326328 -4.0731664 -2.78753 2.3771431 3.7588 -3.52625 -1.7214854 2.3167858 4.073463 1.9113715 -1.0000669 -2.4442596 2.632447 4.1152015 -2.5090907 2.4850714 -2.8308005 -3.8182106 -0.37008515 -4.9906816 1.6169953 -7.706448 -1.1884717 1.2141625 -0.38669312 2.7396703 1.2428107 1.2917671 -2.2909267 -1.2543588 9.840411 6.898107 -5.0749984 1.2806168 3.9320385 -2.1849415 -4.6159554 -10.50802 -4.483447 -2.850758 4.6226563 2.8016605 -4.7731714 -3.0278125 0.38188142 6.4462914 0.7525547 2.522602 0.44623086 8.942916 -1.846053 -1.9100149 -9.132422 0.65263546 -1.3598237 0.17095801 5.807774	Triptobenzene D is an abietane diterpenoid with formula C20H26O2, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, an alpha,beta-unsaturated monocarboxylic acid and a tricyclic diterpenoid.
53262322	0.8269468 6.909048 0.43369326 -8.671169 -2.7970417 -10.016418 -4.3828554 4.0283766 -6.147319 2.5453997 5.8202686 -14.47507 -1.4708883 2.40426 -1.5266969 -3.1446214 -4.6996217 -1.62065 -12.859432 3.1974764 -12.449005 -7.833973 -2.4633255 -11.255639 -6.0780487 5.0892277 3.2916152 9.23431 -4.5878415 -8.648831 2.7874188 -7.6590366 -5.9095483 7.7424526 9.534028 5.765559 -2.9105241 6.9451976 -6.0931683 5.761055 -3.1003544 -7.568376 -3.4400594 -3.6403599 -10.03195 0.22811653 -1.0765488 4.552948 -0.44166505 11.058595 8.289359 2.6022332 3.8715222 4.525859 4.6967525 -2.7530491 6.737935 2.619653 -1.9859362 -5.1893463 -0.9206123 -13.674375 8.29901 13.871466 1.781349 0.7026986 5.5505357 -0.13126326 -0.7551035 -0.700938 -0.118549556 5.377948 -7.7643423 2.8124976 -4.8830833 1.7189901 -3.727389 6.0018682 3.357299 6.6566653 -7.742467 0.15157583 1.6757841 6.911892 4.1384697 -7.7348757 7.058807 3.5364027 14.8983 -1.3919818 -0.68917245 -0.8476132 1.3104882 -1.8990968 1.7060314 7.8007936 -1.7828051 2.837938 -1.9311814 4.8938518 5.8329554 3.125147 -5.6900163 -5.6127863 -1.481984 -0.8134823 -5.060758 7.1568623 -2.0690181 6.0876822 -4.910861 -4.615366 -9.939962 -0.5944673 2.7128851 -1.8200648 -3.0813568 6.447472 6.260148 8.357346 7.2062707 5.6125417 -8.4654875 2.0595627 0.8236955 -8.870692 9.38601 13.747984 -4.0702043 0.9207539 12.683712 -1.6969198 -7.9005365 4.3749495 6.198375 -5.2419868 -1.8168627 1.6598431 14.876903 -3.415902 -7.6464777 -1.8117478 -1.4597772 6.5350256 9.499232 -14.940001 -1.0336438 5.4026284 -5.324657 1.6455649 -0.8678997 -1.2028137 -13.727315 6.9346676 0.9361148 -0.60915476 5.3410964 10.223822 10.095079 -1.7968805 -7.0770626 2.3160243 -3.1341584 -9.38503 4.288219 0.3542066 9.952725 3.0005777 -3.3978882 5.7251697 -0.6313469 13.441151 -0.38663748 -0.71092993 -5.1824956 -1.5377822 13.589485 10.546773 -11.646256 -18.307327 1.5189792 0.879884 -7.052531 3.7071533 7.5789857 2.9073098 -3.0295284 3.162228 7.8907533 11.298463 3.1111355 13.311626 -3.0566328 -4.146063 2.3768866 1.4416683 2.0008173 4.7214136 2.7932787 0.92465603 -0.9206716 2.693323 3.966936 4.0546556 4.023082 -4.840016 -0.5086604 -1.5812076 4.0119977 1.365612 3.7782571 -2.7871456 0.8608421 -2.225809 -3.8024888 3.7476664 -5.1899085 -0.439735 6.8998723 -4.4127946 -2.39941 2.3454983 -0.48416507 4.4358034 -17.256655 0.6063145 -6.335318 3.8750405 -7.0204225 10.146994 1.7012491 4.530989 -3.3314157 -4.652175 9.705964 -4.3049564 8.020767 0.2466179 -5.962468 -2.7024097 -1.9103781 1.2764452 4.7343464 -4.199831 9.667498 3.064248 -4.6666574 -3.5808218 -6.4623065 4.2784486 6.958774 2.9425263 1.1894685 7.2029634 -0.90947723 -3.631566 5.565197 -3.7351584 -3.3594851 2.922183 3.9793315 -3.6794736 -1.2399641 -2.3992639 5.0776653 5.1363497 4.158655 -2.563206 9.674046 -4.038017 1.2521497 -5.7533727 -5.934523 -0.67908573 9.859044 6.227358 -1.0074844 -1.781075 3.7030678 -3.0910294 -5.8907723 2.5514266 -1.5351828 3.7692528 13.481576 1.5693698 -4.5897646 1.6953552 7.5898166 3.2456725 7.133872 3.0822816 9.681606 -10.810082 -2.8260584 -13.593522 -0.76240224 2.0035994 2.9529803 5.067651	(2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol(1+) is an ammonium ion resulting from the protonation of the amino group of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. Major species at pH 7.3. It is a conjugate acid of a (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol.
12251	-0.5001339 0.7442615 -0.523854 -0.84760463 -0.5757245 -1.4804195 -0.42325515 -0.17370856 -0.26632395 0.5392169 1.1602778 -1.8713435 -0.06054221 1.062375 -0.045002624 -0.48926762 1.185674 -0.6104026 -2.7606745 1.9371579 -0.59145415 -1.3529115 -0.42518345 -1.5705506 -1.1011928 -0.09367728 -0.07978597 2.2230752 -1.046377 -1.6111877 -0.37785438 -0.14913361 0.4510905 2.2205048 0.55126035 1.9447746 -0.702059 2.2934282 -0.29484683 1.201406 -1.267224 1.5164548 -0.19243237 -1.0296615 -0.91267204 -0.5102596 0.50578517 -0.740267 0.18174519 1.2385825 0.88671356 -0.039882243 0.72716075 1.5771759 0.6183953 0.5699128 0.30290362 -0.19731851 -0.75079995 -1.3517714 -0.033264846 -1.4904929 0.5156603 2.2094977 -0.73196346 -0.1131286 0.5861831 -0.07296995 0.83995324 0.4863134 0.51189196 0.89084315 -1.100698 0.25877354 -0.18452434 -0.7633563 -1.5276921 1.5866079 0.37249666 1.56683 -0.72096187 -1.4695549 -0.7478086 0.82154506 0.54113996 -1.0107193 -1.0232348 0.98712194 2.458311 -0.6426393 -1.3411049 0.5047283 0.95604146 1.1211748 0.16847149 1.1795995 0.528886 -0.49283123 0.5894724 -0.2639988 0.6787544 -0.94409573 -1.2874029 -1.3297708 -1.1244216 0.4295681 -0.7224052 -1.5761724 -0.43605763 1.8065805 -0.377195 -0.76857954 -1.8792837 -0.4886409 0.24882859 -0.35062087 0.5887963 1.1793673 -0.36311382 0.55043316 0.6702405 0.33918965 -1.1617868 -0.1846732 0.3720587 -2.0796392 2.035869 0.7751113 -0.51056343 1.0320054 1.4253443 0.028699635 -1.5486941 1.8372426 1.6096902 0.8738891 0.4034583 1.2207057 3.5694869 1.1044319 -1.1750088 0.26916766 -1.3825446 0.038599283 2.0573099 -3.4534814 -1.5442568 1.6936759 -0.6848205 0.9422431 0.37828547 -0.11056892 -1.4485648 0.30436733 0.0635426 0.9150534 2.0435166 1.5916193 2.7524443 -0.6492493 -3.2285242 0.11186529 -1.1633065 -1.0198693 0.3632518 -1.313656 3.458454 1.6396527 -1.9331301 0.919975 1.6551162 1.3355016 1.4662877 0.512474 -0.20604353 -0.45936492 2.5394154 1.859663 -1.0450588 -1.0410107 0.68980026 -0.12334222 -1.4153082 0.26789618 1.5984979 0.48671487 -1.0775975 0.8082745 -0.04750038 0.77595717 1.4520228 0.94451976 0.98083997 -0.8662002 0.037035007 -0.08868033 1.3321121 0.599999 0.48244488 -0.4700491 -1.9168752 0.47412103 0.14120036 1.7211733 -0.2577449 0.0128203705 0.3513686 1.1866574 0.38997415 1.4843056 -0.22870347 0.052451335 0.21462892 -1.2420317 1.6319443 -0.26023746 -1.6954051 -0.43413952 1.4783236 0.2197506 -0.07843858 0.8736228 -1.4637172 1.589807 -1.9312991 -0.076115996 0.17812678 1.3543262 -0.9131019 -0.13905337 0.92494977 0.9443833 -1.3202206 -1.1968566 -0.093539536 0.65583533 1.0010321 -0.13009503 -1.8346381 -0.40646383 0.0489392 0.8712655 -0.3055726 0.68153465 0.42881986 -1.4875396 0.5540911 0.22837996 -0.552025 -0.6264108 0.97127026 -0.16046208 -0.4499616 -0.5416024 -0.38764656 -0.62376916 0.5579713 -0.85452163 -0.06164041 -0.5628877 0.17000954 -1.5021055 -0.48003674 -0.015386283 0.25303033 0.003866613 0.2558887 -0.7301792 0.078375496 -1.0509337 -0.3620878 -0.048820585 1.4741588 0.81576526 2.1144993 0.56736016 -1.013635 -1.0537935 -0.34099072 0.0111685805 -1.7133107 -0.17927772 -0.6089142 0.17458189 1.1892142 -0.64257586 1.1562405 0.17263113 1.1145976 -0.27324334 2.306529 -0.9488245 2.5741503 -1.295129 0.08246331 -1.8394784 -0.6183665 0.19179916 1.7305249 2.3262012	Methoxyacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a methoxy group. It has a role as a human xenobiotic metabolite, an apoptosis inducer, a mutagen and an antineoplastic agent. It is a monocarboxylic acid and an ether. It derives from an acetic acid. It is a conjugate acid of a methoxyacetate.
5491675	-4.3807592 9.370876 3.7916913 -3.7919586 1.5999126 -25.41754 -4.7131195 1.2420518 9.4042015 3.1805003 6.9574013 -13.488847 -7.498644 19.271627 13.066811 -0.53162926 9.741264 -6.777941 -32.78831 14.562015 -8.24847 -17.739452 -6.2012534 -11.83033 -5.3181024 2.4045458 0.50932455 12.542422 -1.0305059 -5.453534 1.6919758 -0.56247944 8.14633 10.1396 13.811654 3.526879 -4.099096 9.861523 3.4670134 -2.9678152 -12.144272 3.2442963 -2.8978531 -6.4538803 2.0692978 -1.0562686 7.8686585 0.96372664 2.3422909 25.039108 11.462719 -1.7697421 10.518756 3.8611777 10.304011 3.2350261 -10.6158285 4.0913954 -5.265012 -2.6141572 -1.2538604 -9.166148 -2.8950953 5.292503 -4.3850837 -2.5278904 3.3883104 4.7023273 -4.107923 -2.581 5.523907 3.0901551 -6.876589 5.054908 -2.6850548 -9.375415 -19.805403 20.726748 7.4849634 8.322997 -3.510909 -11.024268 -3.958608 1.0104963 5.16818 -2.4619317 6.902683 -0.97595614 16.192116 -7.9814253 -1.4116727 -9.659417 -1.2273284 0.8079511 3.2713299 -3.1156085 8.744542 4.241713 -6.071296 -1.3401048 8.54228 -8.2818985 -19.102036 -2.6238003 13.960299 4.932477 -1.0453302 -1.300627 5.3502073 0.059466332 -10.507431 3.1441736 1.6929805 -3.2148511 21.358112 -13.37844 -2.8404822 2.7263358 11.693122 13.566634 13.4766445 2.3058283 -16.356117 -5.3940177 12.669179 -22.753088 15.786503 13.005267 -16.605417 6.908403 0.48975545 4.679245 -17.098791 9.917899 29.316313 11.541596 2.5352776 -9.276927 16.13807 18.346462 -11.4346075 -1.518305 2.0022585 7.5390797 29.76643 -13.250742 -8.372032 12.027564 -16.2362 4.095663 18.481586 -0.5868946 -22.63159 5.3394465 -4.906949 10.302836 21.138098 8.475021 14.072396 -12.328864 -15.971878 2.0338776 -7.204044 -4.330402 14.831453 -4.74639 33.90011 9.206903 -7.653226 -4.4700994 5.746634 10.9479685 14.147762 -6.0840387 0.52184874 1.112318 14.3150015 9.479766 -6.667157 3.2535172 -5.4917307 -1.0074322 -18.274418 -4.124502 5.5780444 -5.7754145 -2.057642 -4.323815 0.6561849 0.51345813 10.960814 2.7986693 2.8240209 6.6598887 -7.9980316 5.73414 5.149145 -1.6216288 -0.5669441 -1.7003835 4.528178 -9.753975 7.6881022 11.320773 3.0759869 -1.6928632 -6.207278 -0.7114832 4.9896507 8.64563 -0.529705 5.4542546 -7.0682693 -2.9256697 0.062499255 7.142726 -3.1190038 6.0350094 4.0858955 -10.514227 0.78018963 -10.724812 -5.668347 5.624404 -8.203667 -10.090218 0.2088682 -1.6699114 6.6809063 -3.038022 4.794759 11.246344 6.042458 -0.2495925 -7.9069366 -1.1866273 6.697737 1.6594191 -11.081937 -6.859936 -2.3212314 -9.658377 -6.0705676 -0.63100326 9.863725 1.0525261 3.3010325 -6.6790547 -4.000876 0.97419834 2.5735967 9.636469 -1.521904 6.340455 2.353907 7.2005835 2.3853996 -18.805994 -3.9763427 -3.238872 -7.234986 -9.993074 -2.0733595 4.685832 -7.3125544 -3.1740093 5.32543 3.780327 7.035559 4.542543 4.6782575 -2.4957144 -1.1459416 13.165129 22.261293 10.672578 4.1333876 0.29471517 8.862796 4.4417806 -6.8958607 -11.081432 -3.737769 5.5704293 14.347191 -12.535184 -0.41735628 -5.2062073 17.38658 5.1539187 2.5213544 -2.8574564 21.425291 -2.9003413 6.9181404 -14.97829 2.02542 -6.518654 9.416128 6.716663	Cyanidin 3,7-di-O-beta-D-glucoside is an anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 7. It is a beta-D-glucoside and an anthocyanin cation. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3,7-di-O-beta-D-glucoside betaine.
46224576	-10.359463 24.121891 12.383701 -3.151371 1.6870573 -69.62704 7.9966397 -1.8444481 42.80229 16.635971 -0.66432595 -16.254242 -33.90963 21.854908 18.664555 -8.7765665 20.009918 -32.121037 -84.19134 40.490135 -21.18288 -55.332474 -40.896187 -17.660152 -32.307426 7.4453173 9.882549 23.884924 6.1275754 -21.910913 10.303359 -7.538297 10.944634 32.060474 60.462524 0.33167014 -18.246988 37.181522 7.5258474 0.2365616 -39.344795 16.327873 -6.156651 3.986086 -10.694896 -1.7017336 -2.7630372 24.828602 -4.8700776 75.83078 26.871252 -12.529354 36.78372 6.702949 55.935497 0.9299137 -13.785623 37.10371 -13.907832 -7.71391 16.981976 -26.482744 3.9845343 20.866528 -23.14728 -0.19264004 17.792505 14.325214 -1.0128411 -27.343777 1.9888656 15.986145 -39.81833 15.806478 0.0062544346 -24.190847 -63.743015 40.277905 -0.99183697 9.416862 -37.425858 -26.219025 -19.599903 11.360571 20.979387 -10.546073 31.089266 8.808705 30.39535 -12.514233 -5.523871 -0.21684739 -1.3327361 14.41246 -9.499565 -16.681038 31.25087 8.629103 0.99023414 -14.317226 35.904892 -4.1737943 -49.41197 -2.9761112 33.40367 14.678874 -6.808413 1.8334498 5.3296895 20.684963 -27.601704 22.000036 12.390266 -5.7116895 53.624336 -34.55703 -15.120439 20.55783 37.549 28.634598 32.718086 12.676315 -39.507584 -14.1604595 26.167252 -71.46093 59.929943 29.796692 -45.17026 29.549242 -0.43064117 15.92374 -47.69133 61.052048 75.36949 16.13516 17.832195 -13.081218 57.002846 50.235176 -28.307299 -1.5255463 11.734514 16.655167 77.62622 -29.097046 -26.844269 59.583206 -45.58041 6.8909965 29.671076 15.715536 -33.79121 15.158456 0.7797748 19.46216 66.353355 36.46072 71.604774 -16.273417 -68.11403 2.395986 -32.592224 -1.8451203 20.713535 -9.787641 98.90899 29.429993 -41.94318 -1.0872036 29.447216 40.78956 29.736877 -7.522923 -11.872502 0.5821574 48.154163 47.09963 -12.827127 -8.361536 -38.145786 8.264573 -36.099796 1.861602 4.1937337 -12.265262 9.899053 -28.735632 13.003662 -3.039409 24.216633 18.900599 10.342643 23.665709 3.7049832 25.47366 7.0194154 3.7028053 8.5577965 9.009114 1.760438 -5.9527683 19.782076 49.863865 18.84672 -3.3896022 -6.903529 2.4036784 -2.508988 28.350454 7.143087 -11.244967 -26.907179 -14.517964 -18.269323 31.700996 -7.2584343 -0.7770654 16.252989 -20.429281 -6.9458394 -1.5739353 -4.43336 34.06811 -15.210817 -33.43301 -34.758 13.289741 15.030015 18.526342 -0.32393926 8.8384285 8.746236 4.365044 -7.535188 6.4821734 37.353977 -3.0067601 -50.3967 -22.8508 -10.162485 -3.4224288 -1.263448 -9.898385 30.050453 8.194917 6.797998 -25.174242 -10.191825 -8.434341 12.842253 11.988354 -22.365736 21.155466 20.981813 29.858246 1.4080238 -52.724648 -21.891201 13.985957 -25.266537 -23.115005 8.219423 -6.0998917 7.358157 -14.952553 24.0511 21.45875 37.58925 -8.277619 4.2274113 0.9543002 5.737427 4.2105937 54.81592 48.276558 -6.664377 -24.512192 26.139984 24.553349 -0.11541259 -9.989261 9.543522 3.2929327 34.7623 -33.40628 -21.434345 -14.34376 43.398952 11.333641 19.702108 -23.51712 63.274952 -6.701282 15.712235 -55.934742 -10.213877 -14.380806 29.892843 13.993279	Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is a highly branched amino nonasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. Found on Cry j 1, the major allergen of Cryptomeria japonica pollen. It has a role as a carbohydrate allergen. It is an oligosaccharide derivative, an amino nonasaccharide and a glucosamine oligosaccharide.
91972213	10.85254 28.408562 6.581166 -15.4715 7.6098404 -30.195728 -9.698391 19.662926 -7.725238 21.795938 29.804873 -24.157345 4.541693 7.5349426 6.3595243 -13.053068 10.653515 10.497266 -47.504898 14.2914 -21.679459 -18.86983 -16.975927 -33.219242 -21.79388 18.31064 5.69466 33.131184 -15.341013 -20.653671 1.2656916 -7.8845243 -0.39262795 21.889788 35.747147 18.151196 -0.4246551 37.16951 -1.8225923 12.628023 -10.600416 -16.469807 -7.749152 -9.984998 -32.90296 2.4256237 4.654354 4.1040215 -5.540821 17.568277 31.88176 8.238692 23.055258 20.149872 23.056538 -17.042435 1.4694856 -0.7207167 -6.0473213 -18.969265 3.2021458 -28.531155 9.690284 36.661453 3.8357916 0.1449452 5.324015 0.4458601 11.705105 -8.465944 4.123096 1.9814645 -25.900496 15.649498 -2.290012 7.5321226 -19.376755 21.547554 10.636783 8.704303 -16.572203 -8.672574 3.2231724 24.567986 5.0464683 -2.8606834 13.115799 7.194397 33.79039 -23.4307 0.058426604 6.4736753 20.577238 -1.3106765 -7.5166783 -3.8482156 13.8330145 -1.8675393 12.178985 14.017823 17.633678 14.350212 -19.724407 -2.363943 -15.115903 8.182722 3.3526316 3.009889 15.899995 34.633217 -24.663887 3.3597517 -27.353914 -8.636932 12.976726 -1.2542732 -12.078386 11.900209 23.71633 28.95283 38.98358 2.6036904 -25.516935 0.593406 23.06496 -49.57085 39.98529 34.057262 -7.814716 34.94754 30.13733 -13.339317 -22.762545 23.344748 38.150818 -6.7380586 15.526957 2.3443642 44.39262 19.063461 -9.2551775 -3.7978127 8.996889 23.142786 41.781208 -46.37471 -14.787046 43.06517 -37.062927 3.3587048 17.666807 -2.1949885 -35.913364 8.375387 -15.100696 10.840552 22.109018 35.483303 46.735115 -14.736556 -29.304827 8.460735 -27.222809 -18.876467 23.654434 -6.8843856 33.530956 28.663706 -20.232403 8.587442 9.382731 23.174633 9.853029 -2.5908084 -0.044876933 -4.043355 43.634357 13.21964 -18.574696 -17.167326 2.0788865 1.5977046 -12.577192 -1.6017754 27.727062 7.568023 -6.274743 -6.6033974 11.149916 11.560051 17.594027 29.613121 1.2735885 -7.0106335 -2.367494 14.934865 8.058623 5.7878222 7.7865715 2.4129617 -12.649133 -8.948898 16.663826 16.092743 8.374458 -8.818784 3.3647604 -8.869043 13.727355 9.305061 -3.2672224 6.985445 12.3799715 -13.254618 5.0419703 6.486603 -8.946405 0.47976488 24.12428 -9.182135 -10.473232 5.205411 -17.269478 13.873619 -44.555237 -2.7023337 -17.725073 -1.5223914 -7.509233 9.566259 4.254289 14.722905 -11.798042 -12.858112 1.4915482 2.5894544 35.2522 -5.881132 -13.938228 -9.481644 1.9380159 -4.5794997 2.9387386 -8.93019 12.836964 6.739779 1.3857623 -10.803977 -10.301771 17.884754 26.130896 7.7500467 3.2280369 4.3368053 3.0997825 0.35407817 17.336102 -28.86673 -20.236925 -11.75159 1.8704534 -17.206463 -8.769822 -9.652409 12.630502 -2.77384 15.779635 -7.584796 22.251677 -10.4925585 -10.164207 0.75914836 12.248898 1.1842663 17.663103 27.262878 -7.7937946 -14.157964 14.147974 -6.6823792 -8.929026 -1.1922071 -14.569972 0.32916185 24.636383 2.089828 2.70729 -11.595044 19.68043 7.246855 22.602133 -0.88541627 22.384003 -5.143534 10.1528635 -21.541384 5.8692274 8.669666 9.588083 11.871947	(20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid. It is a conjugate acid of a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA(4-).
9973	-1.1297245 3.0523527 -2.3048842 -0.94494915 0.8140743 -4.214176 -3.5791306 2.228646 -1.991647 1.3258587 1.5302211 -2.9327781 -0.27365157 2.8992317 0.6868366 -0.9752756 1.4409503 0.04857797 -3.8566616 2.8696942 -2.982799 -1.797423 -0.07282745 -4.0290637 0.6380305 -0.7856805 0.1345244 2.0533962 -0.46024072 -1.9582158 -0.6253522 -0.6131339 1.7414718 2.4343545 -0.7131243 2.682731 3.1349363 1.027312 -0.3407904 0.19007692 -1.9651955 2.385253 1.5160719 -2.4675274 -1.8615183 -1.5145668 3.0132775 -1.6465443 -1.0531604 1.3984821 3.346592 1.1209966 1.3693284 1.7597646 -1.3425152 -0.52362514 -1.1771672 -3.6380796 -1.3690798 -0.15501113 0.48636484 -0.3100199 -0.21743803 0.2412754 -1.3213317 1.7358129 0.3892978 -0.32589668 -0.32911137 1.6367086 0.4786685 1.4511172 -0.19934258 0.20195454 -1.5658512 -1.4992996 -1.5622259 1.8967967 3.5388403 2.4558094 1.8174918 -2.6325552 0.21170768 -0.8107285 -0.12131098 -1.8631963 -0.010506108 0.12112075 3.3470476 -0.40826476 -1.8204042 -3.7469578 0.4055881 0.7400643 0.57517594 0.33398867 0.83357435 -1.4924306 -4.236688 0.109888844 -1.15509 -1.9918625 -2.3995962 -1.6857711 1.2697208 1.4766314 -0.58108455 -0.9522855 -0.043479472 1.057446 -0.92479837 -1.6069657 -1.3276995 -1.750424 2.1983526 -2.4661722 2.2100146 1.9558197 -0.04532604 2.5990858 0.7329296 -1.5002432 -2.5333486 -0.9980122 2.5341988 -1.3833171 2.6023197 3.0531597 -0.10140567 0.6701729 3.2897465 1.2675953 -4.5242105 0.90822166 3.3202176 1.954233 -1.2505671 -2.0915124 1.3332219 2.120092 -0.6732283 0.40297425 0.28919223 1.7197458 4.4470963 -4.488467 -1.3738072 1.0996222 -2.9748678 1.731655 3.3672752 -3.395066 -4.0253096 1.2030517 -0.28588456 -0.45873666 3.372584 0.4644537 0.5882131 -3.1352122 -0.70851094 -1.279672 -0.6882238 -1.0360451 1.8325684 -2.4281428 5.489656 0.6289919 -2.310133 -1.1309661 0.079687275 -1.5752323 4.386096 -0.21004878 2.3047376 -1.7351377 3.1099358 0.26755208 -2.474731 0.24048346 4.9734464 -0.24702509 -3.0946116 -0.701299 2.7246997 0.61989486 -4.0920877 0.37263387 -0.008423042 0.78359103 4.9216003 -1.2632502 -0.3372224 -1.3262737 -2.7228634 -1.6321862 2.5670578 0.1909546 -0.5452576 -0.014578626 -0.36853322 -3.550187 -0.096282326 1.7913436 -0.044931863 1.0416237 0.91154045 -1.2656736 3.8207283 2.152266 -0.8475364 3.893152 1.3285199 0.4753225 4.245658 0.6561737 -2.3724885 0.42453557 -0.30179065 -2.061081 1.3538846 -2.7057114 -5.020811 -0.9678589 -3.5762634 0.50693786 1.7960997 0.6485987 0.9543973 -1.01313 1.4446448 5.4479547 0.24666709 -1.7913858 -0.92100894 0.70995444 -1.3162074 1.3087007 0.15966758 -0.8326327 0.2948792 -1.6308413 -2.2351274 2.2386372 -0.81181544 -2.7446382 2.8190312 1.2321748 -3.2220492 0.6738213 2.399496 3.251006 2.0367777 -0.45567515 -2.8623207 -0.028393626 2.2621696 -2.085749 0.9086571 -3.3609421 -1.668932 -1.1480242 -2.1734333 1.7704452 -3.9598413 -1.3657708 -0.043324456 0.018752515 0.14988816 0.7552967 1.2779152 0.32592255 1.1763537 3.790935 5.2743254 -2.1704879 0.6361987 2.3637335 -0.5008889 0.13456067 -3.6657882 -1.8812069 -0.9475233 2.990027 0.80906343 -1.4646554 1.4897076 -1.0085423 1.20376 -0.29384565 1.7525812 0.39322808 3.7677214 -1.3055185 0.6398915 -3.2494314 1.320791 0.30736008 1.8933496 3.5024612	4-fluorobenzoic acid is a fluorobenzoic acid carrying a fluoro substituent at position 4. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a 4-fluorobenzoate.
16126792	5.8148284 13.699068 1.0629394 -0.7711246 0.00615716 -19.236973 1.7337122 8.447641 13.266429 3.5808368 5.486778 -7.7559648 -5.576182 12.962637 2.0031 -4.380378 5.0727606 -2.3352785 -23.503424 12.157639 -10.42503 -15.079652 -12.303167 -5.820844 -10.957272 1.789447 0.4796508 9.985493 -2.008517 -8.831367 -1.48537 -1.2686666 4.1310806 10.101507 16.989687 3.1327565 1.2987313 9.321096 -2.1675925 -0.55788493 -9.158635 5.199936 0.38766676 -4.9503736 -6.81566 2.5646956 3.7310402 1.6212001 -0.81986344 7.271515 13.645682 -5.7930856 8.444451 5.146019 12.968911 -4.1041875 -3.247421 -1.2185032 -9.160032 -2.3960752 4.191324 -3.813412 2.2321944 6.68331 -5.6060214 1.1173184 3.4485297 5.6954274 3.8390245 -6.1625447 2.8954668 5.9176188 -12.135316 2.7677798 -0.89127487 -4.2280545 -16.943783 9.724019 4.132229 5.1066647 -6.278873 -11.8548975 -0.63635206 2.8532624 -0.9136925 -2.5526624 11.383021 5.726999 8.025608 -6.1199336 -2.7850006 0.4872762 0.927489 2.3269317 -7.382392 0.8076163 11.265981 -0.30385125 2.4594324 -3.0941613 6.1541305 -0.5069454 -14.313596 -1.7709696 6.7183967 0.17808837 1.157071 -5.0413527 2.147323 9.308542 -10.173013 -0.27312902 1.1875038 -0.90021354 15.755843 -4.407477 -1.1475973 -0.6949538 11.641219 6.78394 13.00213 -0.76642585 -18.332891 -4.618707 8.070459 -19.084064 18.476555 9.603492 -4.926971 11.527272 4.769172 2.76082 -15.594169 13.449108 22.843746 4.0376735 13.170384 0.18629164 15.218576 15.761591 -0.6261566 -3.3768904 0.19906276 6.961192 22.470419 -7.5147386 -3.920393 19.460941 -11.709054 1.2049165 10.798348 4.815075 -18.532047 -2.883677 -0.35348698 4.966112 17.067854 11.032788 12.741344 -6.765018 -13.790913 1.8711935 -16.874308 -2.4584537 4.5556803 -10.064477 24.780737 7.9127727 -13.933602 -2.4798477 7.696981 8.750949 9.589549 -4.8392844 -1.5361573 -2.865275 14.962056 10.156273 6.0340605 3.679549 -5.1969213 3.1740813 -8.236624 -1.4494971 3.0532322 -5.4217944 0.89512026 -4.343575 1.3862919 -2.6778414 9.161991 8.5718565 2.557571 1.7371941 -5.819953 6.319144 2.6738853 -2.8943741 -4.670783 1.0543424 -4.6052027 -5.8873734 6.796236 13.569192 7.214072 4.7017083 0.7676046 -2.6159904 5.677072 11.004372 3.5312057 -0.19010931 -6.7857566 3.1031785 -3.2323265 5.1740985 -0.522211 2.9053175 5.2940693 -4.5241904 -4.2856774 -8.463858 -4.954492 4.994656 -6.7908077 -12.036645 -5.2178836 -3.1582546 2.4660797 -3.0554647 0.64611286 7.5368795 1.7670137 1.3252852 -2.9785826 -0.8346946 11.938038 -2.1427045 -5.7350607 -4.9355164 1.2869252 -6.320693 -5.9110513 -3.049781 8.62825 -1.2637199 3.5954509 -2.1414263 -1.6859574 -2.4839017 5.965548 5.450229 -0.927611 2.998498 3.0520782 10.06362 0.7495347 -15.554781 -4.4776917 0.70042986 -3.7787204 -3.3277874 -0.65742236 0.8169759 0.48022512 -4.0834723 3.2711225 1.1300133 5.079231 -1.4154564 1.9071059 4.37684 6.092956 -2.3010747 15.372843 9.177947 3.4312518 -9.89902 1.8812959 4.1446176 2.8394067 -8.266857 -5.3616333 -0.05914724 7.998223 -11.09824 -4.174727 -6.1326156 8.385056 0.5800136 4.1015043 -4.986952 16.699593 -5.924244 2.206144 -12.291556 -5.7994328 -0.31246725 5.2327385 6.291232	DTDP-D-glucuronate is a member of glucuronates and a dTDP-sugar. It has a role as a mouse metabolite. It derives from a D-glucuronate.
86289124	-1.1543865 2.6861544 -1.2722539 -0.1673258 -0.79066014 -5.2027836 -1.2787318 1.4078178 -1.5904882 2.1932263 3.8569071 -3.5505311 -1.3545324 2.0638247 1.5299829 -2.1881752 0.30643064 -0.459278 -6.232728 2.821715 -4.189618 -2.4812274 -0.9358891 -1.7515023 -1.8718946 0.1601347 1.1968689 2.6060069 -3.3112402 -1.4034518 -1.3330393 -1.0149736 -1.0935452 3.5343056 2.798192 3.712529 -0.68131006 2.4175906 -1.6443043 0.68331665 -0.44355625 -1.1347117 0.90072554 2.0140102 -3.4138958 1.286017 2.3402517 -0.6573735 -1.9654303 3.4004056 1.7833241 2.4519153 2.8123298 1.2885495 -0.15001167 2.172247 -2.0258775 1.5548917 -1.1651727 -1.898841 1.52039 -1.7761071 1.3352121 1.225028 -3.0048652 0.94417495 1.6992635 0.9661142 0.8261611 -0.8863245 2.2997103 0.4885692 -0.74108684 0.10610617 -1.223703 -1.3895576 -2.5897627 3.0597994 2.335788 3.99331 -0.84150404 -1.9521096 -0.11322366 1.927809 0.28118446 -2.2731647 -1.7268763 1.2351197 3.1872935 -0.03682895 0.09953522 -0.8005478 -1.1574049 1.1168826 -0.033867434 1.5356356 2.0564957 -1.45513 -1.6446751 1.2484248 -1.045048 0.55585665 -3.4194083 -0.47024027 0.25900286 -0.31242746 -2.9815822 0.92083454 1.2188761 0.13890135 -5.801572 -0.9088001 -0.61797434 -1.1820693 0.6210568 0.035072487 -0.62430555 2.197788 -0.44170025 4.4950566 2.6837833 1.1156259 -2.9304056 -2.5706475 1.7756678 -1.9617301 3.85605 1.5231454 -1.7477087 0.80665946 2.911761 -0.20055436 -0.56289464 1.4855473 1.5562351 -2.1507905 2.2173455 -1.5273163 2.9039872 0.8288038 -1.9213877 -0.24265218 0.6194478 1.6421728 4.949414 -1.8172559 -2.0752482 2.7027853 -0.5902747 -0.8441676 2.2224398 -2.2962205 -0.66874707 -0.78274226 0.36795694 0.82979596 1.8640925 0.49354693 2.564901 -0.12228432 -1.7074403 1.5935174 -1.5373147 0.3456893 1.6661308 -0.727053 2.8681133 0.21888383 -1.4310262 -0.51985884 0.8402454 2.9463828 1.4552003 -0.8230522 -1.0249362 1.4344817 4.596073 3.2009509 -1.5303645 -2.9286149 -0.35871464 2.2639785 -3.1271954 0.6295375 1.4733868 1.860954 0.21572427 -0.57040644 2.7246032 1.0905588 2.4508703 3.8323367 2.5152767 0.46467972 0.11803633 0.55048645 2.9249024 1.0558918 -0.08655856 -0.71130013 -1.542786 -2.8014178 2.7691545 2.069956 1.8500687 1.5748069 -0.4956887 0.4559421 2.4153283 2.0353868 -0.23720941 0.6450474 0.016558135 -0.34586084 0.68175757 -0.4270091 0.4763785 -1.5929555 -0.5967116 -1.9302922 -2.306591 0.8166026 -1.7016373 1.8650461 -1.4805003 -1.5430233 -1.6948812 2.0782366 -0.78132486 2.5399897 -0.29554006 2.3546805 0.008521877 1.0943335 1.1682706 -1.0336363 1.7016851 -0.47826365 -3.1861413 -2.2683468 -0.8914968 -0.97732925 0.2559005 -0.9667321 0.9329829 1.3882254 0.39066708 -1.177134 -1.886872 1.1497223 1.4838946 1.841436 1.0785315 1.9662386 -1.2567295 -1.9071448 1.8204014 -1.5374243 -0.5436889 0.60211957 1.6575241 -1.8878877 0.53620374 -0.076296754 0.11496741 -1.038137 2.6861968 0.85844284 2.055259 0.8210324 0.32742006 -0.996013 -1.6846665 1.4957433 3.5644202 2.316211 0.45221722 -1.0066572 2.948539 -1.3412194 -3.0283887 -0.1675889 -0.9263624 2.6597838 5.5420814 -2.1604843 1.012917 0.51956254 4.332735 2.235102 3.4679413 -2.4203446 3.696318 -2.1758606 -1.1269842 -1.0817543 -1.5577397 0.22327152 3.4916196 0.51940405	3-sulfolactaldehyde is an alkanesulfonic acid that is propanal carrying hydroxy and sulfo substituents at positions 2 and 3 respectively It is an alkanesulfonic acid, a secondary alcohol and a member of propanals. It derives from a propanal. It is a conjugate acid of a 3-sulfolactaldehyde(1-).
7672	-0.22411892 2.741666 -2.6188395 -0.5888176 0.33841503 -2.212718 -5.2895975 0.5808037 -3.9598513 3.268941 2.6687498 -2.785188 1.6038127 1.5164526 1.568016 -1.4763002 1.7264463 0.38063765 -5.0518513 1.7052867 -0.68513304 1.1563536 -0.2368513 -1.9347839 0.01014515 -1.2729225 -1.2268842 2.0247715 -2.0449083 -4.259009 -1.9939182 0.5246868 0.09720062 1.5067469 -0.8155297 1.0368625 0.6688107 1.1643168 0.6044172 -0.11694414 -1.8917019 1.4090229 0.9243749 -0.33234912 -2.3141847 -1.7380993 3.3843467 -2.5951996 -2.6851249 -0.18798718 3.9518983 0.5997921 1.0080993 1.3829883 -1.1783731 -0.40497303 -2.246457 -1.9299631 -2.5769057 0.10307552 1.6734477 -0.4194427 0.07717431 1.324197 -0.5345053 2.1111803 -0.47805715 -0.38926792 -1.1815201 2.1574628 0.70600563 1.2287198 -2.055585 1.1528789 -1.3129158 -0.9753446 -1.4196213 0.8680268 2.7271256 4.326277 1.6569452 -2.1250508 -0.4054048 3.0994427 -3.2857885 -1.3268313 1.9186207 -1.0173604 3.4655359 0.15508695 0.08651291 -3.1827266 -1.5073277 1.2565694 0.32618958 0.67218196 0.6221149 -1.5871955 -2.9380796 0.8134235 -1.964247 0.045992985 -2.174538 -0.55131793 1.4914843 0.762402 1.0795295 -2.9654682 0.44783026 1.084627 -2.3652184 -0.70042324 -2.1424139 -1.5164561 1.9961573 -1.1000146 1.6268082 0.4076847 -0.65270877 2.1727269 0.28182173 -1.9676392 -1.4510528 -1.5524215 4.3186936 -1.595773 1.3332876 2.6599169 2.012413 1.3789532 2.2599595 -0.9782089 -1.7400502 0.5859897 0.29748085 -0.720433 -1.2705147 -3.8273592 -0.9378795 1.1422229 -0.8562124 0.07622385 1.6955211 0.6747313 5.2648435 -1.9363565 -1.6485865 1.0213175 -3.307072 -0.14624444 4.217171 -3.8908079 -3.0673082 0.48831415 0.56116223 -0.10548329 -0.24738428 0.26299983 0.29305625 -1.8697242 0.049129233 -0.5859408 -2.4049518 0.2967006 2.4257076 -0.7608709 4.461738 1.4324212 -1.1713762 -2.985692 -0.33939168 -0.9411744 3.027061 -0.70177454 2.5037746 -1.9552579 3.4344914 -0.4948163 -4.3020806 -1.2035646 3.5053687 1.4032403 -1.3485826 -1.080329 1.6674286 2.066876 -3.8640013 1.0712471 -0.70645976 0.021205403 4.816212 -0.9378611 -0.20826644 -1.8548224 -3.48895 -0.8074225 1.6065432 0.5397014 0.6073443 -1.1965914 -0.17542809 -5.5071764 0.825643 1.2759842 1.1767825 0.01761695 0.7457268 -1.266093 4.0404882 1.3975725 -1.6041915 5.0608673 1.335892 1.0200799 2.8151753 1.0322218 -1.6460136 1.9516898 0.24432032 -1.7079479 0.6625175 -4.684711 -1.6486634 -2.3197603 -3.3879714 1.1224465 3.652305 -2.2948039 0.26734263 -0.61621135 0.4349791 4.4262533 0.75258845 -0.11808117 -1.3786268 1.3035985 -2.6491303 -0.1394275 0.8077649 -1.5029044 0.8330474 -3.2456079 -0.94880176 0.48105738 -2.1389375 -1.8329827 2.8580787 -1.0622954 -1.638001 2.9751446 -0.23928477 2.9197924 2.315985 -0.50310886 -1.7201167 1.2582961 1.5925231 -2.144894 0.26482558 -2.9160578 -0.03023097 -0.75738627 -3.4587224 0.45443568 -2.634367 -1.7790258 -1.6240168 1.7213587 0.04760017 1.9170073 0.13475947 -0.8766645 0.9257478 5.2829957 4.0347695 -3.0458302 1.6171545 4.3399925 0.7917479 -0.35785082 -3.4320257 -4.966276 -2.9664366 2.2590804 2.5528765 -0.6707103 3.0490844 -0.77809244 1.2157544 0.39199367 1.1298351 0.9290569 3.2798808 -0.3297233 1.5148213 -1.2710241 0.7362501 1.8101678 0.8502668 1.8471864	Phenyl isocyanate is an isocyanate composed of a benzene ring bearing a single isocyanato substituent. It has a role as a hapten and an allergen. It is a member of isocyanates and a member of benzenes.
102515502	2.4146278 14.058118 2.0828948 -8.215055 7.4890647 -20.760191 -8.270569 13.566568 1.8350201 8.078286 9.480753 -18.467144 -1.410737 9.244326 4.82543 -5.532749 2.4604461 4.076494 -26.952812 6.7321305 -13.116194 -10.198524 -11.321385 -17.180021 -8.134966 7.5213275 -2.36627 15.064704 -5.8226795 -11.310732 2.3532312 -1.958405 4.00911 8.352611 15.011647 5.2790246 -2.767023 18.929827 1.6258909 1.9124625 -9.756451 -4.275875 -1.51581 -5.474519 -15.256738 -2.2834563 3.2439265 2.8391824 -0.46934256 12.506723 15.2170725 0.957893 9.753963 9.811985 9.87115 -8.6858635 -2.3710902 -5.7298408 -5.356747 -6.754898 -2.6866987 -12.493409 3.1712606 12.985602 0.15875994 0.65959543 -0.9536462 0.7950753 3.3343227 1.3592407 0.3370168 0.26946712 -11.125815 8.676619 -3.1357038 -0.26350313 -10.911956 14.195614 5.2721143 6.9972177 -6.5693836 -7.6722355 1.607079 8.484024 0.5000945 0.28030792 11.520957 3.9669635 16.818676 -12.5460615 -0.079765126 -0.09674978 7.1667953 -2.033504 -1.7671255 -2.9709976 7.119116 -1.5233238 1.3003561 4.7346582 6.595063 3.7367241 -14.463712 -1.2355009 -1.248622 4.1794596 6.286914 -1.6299534 6.815722 14.93304 -10.560742 4.1868596 -9.683566 -4.578033 14.03074 -5.441968 1.7911158 3.4837747 14.723267 15.280282 18.191051 1.6834457 -22.949062 -1.6274736 13.2794075 -22.91569 21.60734 16.15877 -0.86764294 12.610444 13.330711 -2.7805195 -13.546153 12.579048 23.792559 1.684562 7.345143 -0.72705984 21.858263 10.309182 -5.5466533 -0.922984 4.045786 11.370783 25.26441 -20.001467 -8.4201 21.921669 -21.377974 3.7856789 16.937555 -2.018268 -22.44967 2.4350717 -9.362071 7.286056 17.544334 16.975992 21.675077 -8.248622 -12.858533 0.62022215 -16.823925 -10.536939 11.18172 -6.856602 27.437443 13.630753 -7.6307983 2.4391086 6.392723 6.4339213 10.249549 -4.806935 1.332848 -3.941679 18.116997 2.916847 -9.463463 -7.140797 2.4002748 -0.09784369 -7.6933727 -4.3982153 15.661282 1.8014553 -4.365763 -2.2096436 2.9487846 3.5260146 16.009413 9.991965 -2.70015 -2.052178 -6.940594 3.409387 -0.7297235 1.7590613 2.6689339 -0.92895466 -6.169363 -9.506989 9.072363 11.378203 5.061755 -4.756385 1.8443948 -5.0737834 8.53509 8.466822 -1.6903496 5.1306195 4.534499 -1.1295931 0.46723965 7.027913 -5.830972 5.263298 9.913971 -7.923433 -3.004306 -12.011087 -11.331303 5.016185 -22.57073 -4.4298406 -3.3286715 -4.2756705 -1.9744738 0.6387309 -0.0038105398 10.490524 -4.661525 -4.7129664 -3.159675 2.7618628 16.294868 0.21171828 -4.3566732 -1.6965868 0.14689964 -9.92575 -2.6486418 -2.7262468 7.5452247 0.74110633 4.3217893 -7.0013714 -5.3883357 3.9773116 9.649682 5.83349 2.2441862 1.287921 0.31960392 5.0174885 4.0713983 -20.568502 -10.007006 -8.416559 -3.803865 -9.282036 -2.1736465 1.0404985 2.489132 -3.878893 1.0949486 -3.01534 6.334828 0.08171198 -3.5495949 1.1118126 6.2224913 3.2811952 16.38292 10.017964 -0.17507105 -7.554805 5.407227 -0.6045986 -3.8889737 -10.053038 -5.875577 -0.5556109 11.296618 -6.182925 2.9642594 -6.369046 10.217202 0.34307474 10.972268 0.7151919 13.611135 -3.3890166 5.1864905 -12.974747 4.585688 -0.1751025 4.4367332 8.13188	17-(4-hydroxyphenyl)heptadecanoyl-AMP is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxy group of 17-(4-hydroxyphenyl)heptadecanoic acid. It is an adenosine 5'-phosphate, an acyclic mixed acid anhydride and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate and a 17-(4-hydroxyphenyl)heptadecanoic acid. It is a conjugate acid of a 17-(4-hydroxyphenyl)heptadecanoyl-AMP(1-).
122391300	2.2207432 4.8002405 3.4599411 -9.219529 -0.12647636 -6.181132 -2.588097 5.4732437 -5.7750716 4.211918 6.7128015 -7.3225665 1.7375157 -3.6851864 -2.0195823 -5.119618 -0.5857644 4.701978 -9.107629 0.46872762 -6.079539 -5.239097 -1.4479258 -12.346562 -2.7812033 7.069249 2.7164125 7.799138 -5.395555 -7.2432437 0.3599491 -7.0704064 -1.0056703 5.970568 8.053561 6.151063 -4.0646343 12.465897 -1.2552727 9.134008 -1.8174353 -8.812225 -0.574409 -1.7405454 -9.881911 1.4135331 -2.0479372 3.9277844 -2.6526678 7.0249453 8.163627 3.965702 6.327607 6.16675 5.125363 -6.1720824 2.2468581 -0.27449608 0.24050996 -3.2278671 -0.67858005 -8.715538 2.0421834 10.6691065 3.3139563 2.116776 1.5249028 -0.606828 3.6609967 -3.2693858 0.7956712 0.060032398 -5.773068 3.487127 -3.8184383 0.3264525 -2.3842041 4.5135136 1.3233646 2.0093627 -7.8186855 -3.2888014 -0.39990836 7.3673773 3.3426814 -1.0208071 1.7973851 4.2812595 10.510906 -4.65812 2.2298975 5.5382924 4.535923 0.13040532 -0.4370572 -0.36402 1.6386214 0.16644384 2.3226228 5.8364663 4.895584 3.8719428 -6.005631 -2.1221426 -7.3654766 3.4060364 0.32088506 0.9634704 3.6451 8.396112 -5.983611 3.10682 -8.436174 -1.4973865 1.6627946 -1.1734867 -1.8907992 4.657175 5.9939075 9.404982 11.578492 1.9152052 -4.806601 -0.98427105 5.109483 -14.575722 8.590876 12.720461 -0.15336391 6.8151894 11.812028 -5.6705613 -4.99385 5.4109583 7.7519627 -2.5350347 3.2272859 0.94583625 15.098626 0.22449908 -5.4583316 0.6370718 1.9799252 6.6495633 11.494833 -15.2149315 -4.138461 10.365107 -8.366398 0.9138663 2.0182474 -0.31733966 -7.9984345 2.3997877 -3.9859684 2.4100618 6.5049314 8.726075 14.515861 -1.881142 -12.243466 3.016544 -5.155741 -7.9322844 7.5011144 -1.9550102 6.745683 8.897461 -6.0313625 7.034252 2.9605324 8.382332 -0.5129297 1.5718176 -2.0006583 -1.1056191 13.857402 6.9499655 -11.530851 -13.021832 2.965781 1.0206136 -5.318604 3.0534854 7.0554605 3.7168593 -2.6376226 0.9712814 4.952575 8.870828 4.2054687 13.162709 -1.6319783 -1.5185779 -1.58066 2.5117407 2.7156777 6.613321 4.8827095 0.80606246 -6.304055 -1.2500544 3.9340553 4.621256 0.866204 -7.2836337 2.0355272 0.6750504 1.5962687 1.8200603 -3.952447 -0.059705734 4.670434 -8.274556 2.2578154 -0.97554016 -7.5949163 -3.0967047 7.8613667 -2.8981326 -2.4546952 7.1558332 -6.1256294 5.4604506 -17.374554 2.1914735 -4.494675 0.72753763 -7.05085 6.435303 0.72626793 1.855823 -6.244458 -4.608368 1.7874469 0.6396191 10.624022 -0.5130366 -4.6899905 0.31290814 0.54540706 -2.6789145 1.9418634 -2.835581 3.6837564 2.2045777 1.2514536 -1.202574 -4.728371 8.657077 8.096443 0.53870296 -1.2696701 3.0358288 1.0743808 -4.003481 8.687457 -7.173478 -5.1861954 -4.7988143 2.2168741 -6.836256 -1.1447489 -2.9206188 4.372521 0.71719456 2.1414378 -3.752331 9.177474 -4.141699 -5.026951 -2.3193655 2.50783 4.316943 2.3602445 9.66215 -2.4109697 -2.6389554 4.746241 -4.3163323 -6.5131035 1.0533767 -3.2951026 -1.737292 9.535905 3.8160493 1.5701084 -1.2998563 7.108428 5.3144317 10.648717 1.5527971 6.585269 -1.467064 2.75347 -6.7669687 4.305611 -0.041463703 5.313327 4.2786326	N-oleoyl-L-serinate is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-serine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-alpha-amino acid anion. It is a conjugate base of a N-oleoyl-L-serine.
71728455	8.095692 20.64541 7.024788 -8.906239 3.326832 -27.20992 -4.3506985 15.158622 5.5379505 12.638688 18.133669 -14.5884495 -2.0076804 7.3314357 4.475235 -10.757231 3.1972241 -2.2088895 -31.671751 13.11166 -24.018444 -20.186974 -19.555546 -16.313261 -18.141165 7.093833 5.41766 16.921741 -7.967037 -16.427887 -1.729706 -4.437356 1.2641886 16.061657 19.61828 8.812269 3.5746882 17.490597 -0.9385454 8.080146 -14.619513 -0.05419439 -3.9427018 -7.781431 -16.402002 1.9595714 8.872318 -0.28652853 -5.4601502 7.6552315 24.643764 -1.128058 12.527806 10.494395 19.509409 -4.084377 4.6065316 -1.5973663 -9.805454 -11.21244 5.560306 -11.5393505 9.446372 12.513811 -4.5613375 0.21213257 10.231641 2.766175 4.5263085 1.9288789 1.0162779 9.846925 -20.58453 5.0970163 -3.905514 0.9818855 -20.104002 5.3818073 5.524129 8.00441 -9.250423 -12.189997 -2.4335957 7.29873 3.013845 -4.74024 11.967699 10.46364 15.261408 -6.510876 -5.1353498 -2.3072855 3.7529776 4.460928 -9.10642 3.3817573 15.330136 -1.3405528 2.553308 2.7445512 10.378641 7.1334167 -10.826913 -2.910112 -2.1057565 -5.939114 -1.6648009 -2.1491332 6.245361 20.55072 -18.090668 -8.040725 -11.715133 -1.5376078 16.925503 -0.06535846 -2.1401968 -0.13242184 14.425483 12.109763 18.642908 -3.5168254 -25.670048 -1.3335848 10.978624 -22.101229 29.572527 17.647882 -1.9042541 18.43938 13.384532 1.1247419 -18.818068 18.212444 24.453121 2.1871297 7.3345637 -1.1431404 27.67608 13.903695 -0.61540157 -6.87605 3.1551983 17.657385 27.758558 -22.910463 -3.4025533 25.117926 -19.255184 2.1689553 13.624822 1.7933322 -23.714731 0.7715317 -3.0145802 4.076473 18.750433 19.089935 20.442423 -10.487533 -13.557479 3.3960812 -18.924137 -12.275489 7.8583975 -14.169911 28.251614 10.910681 -19.024061 -1.3524138 5.2027874 12.880891 11.15582 -6.882058 0.7969797 -7.9213104 23.98254 12.404465 1.3452646 -8.690964 2.8153694 -0.53545326 -8.677384 -2.0167902 10.303995 -0.49982247 -3.8467126 -1.7615206 4.5778832 0.506152 15.725778 14.145938 3.4580019 -3.973645 -8.28631 4.1584563 3.9992557 -3.438749 -3.9663444 -3.272214 -9.951796 -9.791994 11.62956 18.811605 2.217414 4.0739713 4.181695 -1.6968554 15.167864 14.1302 3.9282913 0.9708683 -1.5008334 5.7919865 -0.3459008 11.992719 -5.720701 7.0550513 12.802848 0.7545808 -2.2192729 -8.979527 -8.891172 7.4527693 -17.659008 -11.577917 -3.276892 0.78195465 -0.54759425 -0.88177514 -1.1489401 15.150773 -6.7525215 -6.172661 4.0177755 0.6203767 17.335361 -5.9878526 -1.2403541 -5.022664 8.259874 1.0145743 -1.3228757 -7.6146226 14.1784 -2.3372364 2.003182 -5.0217056 -3.8880565 -1.7138219 14.929962 8.6888075 5.129075 1.3386695 -3.8582752 8.375782 4.9405212 -18.92384 -2.656961 -2.096548 0.038972326 -8.334378 -2.2909884 -2.8903053 6.0405436 -2.784274 6.0744915 4.785392 11.194344 -7.7455173 1.1904213 6.425006 14.019956 1.110273 25.109518 3.9699922 1.8163725 -13.642585 -1.4669216 3.1160254 2.4842086 -7.5600567 -9.644239 1.5206513 15.425139 -9.395333 -1.2748771 -6.5299854 8.033495 -5.1487727 19.953579 0.81294227 15.950334 -9.711119 1.8781334 -18.438755 -5.881541 9.0218315 7.9925523 7.410404	L-erythro-3-methylmalyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of L-erythro-3-methylmalyl-CoA. It is a conjugate base of a L-erythro-3-methylmalyl-CoA.
12313756	3.6114058 3.431884 -1.1130152 -2.88937 -3.3433638 -2.8119218 -3.4544706 -1.023261 0.9356142 4.8454733 5.442225 -5.210586 -1.6929994 8.653026 2.4824088 -0.22650301 6.792466 -2.3716846 -6.4995637 3.393643 -3.7166955 -7.769906 -5.2328243 0.47884935 -5.564614 1.3236213 -0.7092788 9.287674 -0.4097194 -4.5543966 1.9340659 -0.05737645 -1.5021474 4.60049 7.7412586 0.6411715 -0.9066498 2.7225165 -4.0986686 -0.09851812 -3.4787889 2.0569727 7.4004335 -2.9329534 -1.055394 -1.3687156 2.6183412 -1.1945065 -0.9675056 3.6058683 4.317659 -3.9324975 3.1323636 -0.16121693 1.1575141 5.9975843 -0.1237327 4.673025 -1.1585816 -0.8676112 4.0198064 -5.7797437 -1.6307852 8.991259 -3.1203904 -2.6199982 1.7611878 3.8750103 -0.696609 -1.8638161 -4.0799913 2.2385688 -5.2223625 -1.6879516 2.4301143 -2.373778 -0.99003625 6.8371053 3.0452824 4.1557317 -1.4814422 0.31785774 -0.9078091 5.6236224 1.4829313 -4.2099857 2.7360299 -3.9145603 8.429737 -3.0754163 1.426558 -1.9877131 -2.749796 1.0115662 -0.83514684 5.0038686 -0.48304915 4.0079103 -3.8864048 -0.7794909 0.8775769 -7.4315085 -4.399384 1.1939102 4.3001714 2.729908 -4.1817303 -4.756874 -3.0361137 4.340798 -4.8681083 1.4192358 1.534937 -1.0405327 4.986393 -3.2104313 0.68497276 -0.41242692 3.1595147 5.9713287 2.0161366 2.411807 -1.8979237 0.17423013 5.0696373 -7.2999353 6.010732 2.449507 -2.9454176 4.108891 1.9547615 0.81030756 -6.968828 0.6787495 6.0611777 2.9068937 1.6496673 2.1194863 5.9306064 4.904393 -4.3999176 0.3542187 -1.2994525 1.543603 0.19933578 -4.887123 -4.766533 2.2130463 -3.3228374 -0.24018817 -2.987663 -2.0532188 -6.241108 3.2273495 3.1740198 -1.8769735 2.638319 2.8871982 3.3609009 -3.5076365 -2.4558308 1.2989664 -2.9231303 -3.055139 -6.566337 0.36196464 6.140821 1.7745695 -3.274468 -3.0063086 0.48445055 4.8256345 0.08101593 0.75349087 -2.7648313 -2.112596 -1.1113659 4.5811324 -2.4722433 0.44557306 -2.013618 2.5214164 -4.696864 -0.06654799 3.4391727 -0.58423615 -4.0360956 2.1738243 0.3442016 2.1515784 4.4405684 3.9054625 1.4469192 -4.726786 2.8746328 -0.53116304 4.3820434 -0.5732651 1.3132949 2.716078 3.359514 0.6650838 3.5802672 5.6976695 2.2831926 2.6897957 3.4649267 -0.62959164 2.775781 4.0250936 0.864699 -0.48409554 -4.390903 -3.5897665 0.8841765 1.8987496 0.53403866 0.07725544 0.36402592 0.7020552 2.7873776 -4.171899 -2.025049 -0.6907473 -0.05652076 -4.9457736 -1.616805 1.0534682 0.76802 3.770266 0.8291979 1.2798148 2.4814198 -2.519388 2.4151943 1.3078965 1.5359955 0.017119123 -0.84688306 -6.344781 -4.2225323 0.61806536 -2.4802437 1.2715578 -2.8278847 -0.63938844 -1.605833 2.9476194 -1.9897399 -4.4246335 0.4150384 1.1600142 -0.8629937 1.5183309 0.47436473 4.2967124 2.9999523 -1.5812275 2.0338428 1.319473 -5.4234595 0.86654735 -4.1303625 0.4761716 -2.5425372 -1.626932 2.6955059 -0.40630025 3.0163996 -1.3328674 1.1967721 -2.4496481 -3.0683975 6.3785663 4.637467 -1.4967539 0.6333585 2.3004935 -1.0661783 -4.184955 -7.6094317 -1.5661452 -0.6672316 2.4639497 1.1718043 -4.0552044 -7.3737974 0.09399585 6.2339125 3.263795 3.0416114 -0.53399736 8.736941 0.44966355 -4.5124836 -9.231757 0.47255856 -1.6414902 1.4544309 4.184156	Oplodiol is a carbobicyclic compound that is 1,2,3,4,4a,5,8,8a-octahydronaphthalene which is substituted by hydroxy groups at positions 1 and 4, an isoopropyl group at position 7, and by methyl groups at positions 1 and 4a (the 1S,4R,4aR,8aR isomer). A sesquiterpenoid plant metabolite. It has a role as a plant metabolite. It is a tertiary alcohol, a secondary alcohol, a carbobicyclic compound, a sesquiterpenoid and a member of octahydronaphthalenes.
91826566	2.0837185 5.2853956 -2.6012697 -3.4757123 -0.28739542 -0.4437344 -3.7827015 4.833897 -2.47981 5.155085 1.7071005 -6.50945 1.0193172 6.023131 -0.8911614 -4.0595984 2.3810558 2.4487286 -7.7288723 1.3862443 -2.9702983 -4.294898 -4.164181 -7.5975456 -4.612897 5.084747 0.9125933 8.657648 -2.7159061 -4.1855435 1.428113 -1.3461622 0.08077113 5.50808 6.489456 2.6964288 -2.8768802 7.0080748 -3.0111625 0.9704702 -1.0792162 -2.9357147 1.5114102 -0.5752903 -5.480546 -2.3041787 1.7391789 -1.3990009 0.26274315 3.8888073 4.4073887 1.257504 6.1914344 4.8100166 1.9581356 -1.229345 -0.025781158 -1.4014226 -0.5616303 -1.6788206 0.33136684 -6.509792 -0.35104367 9.350161 1.6398733 -1.1309195 0.6809982 2.2110038 3.050622 -2.7410147 0.7119843 0.5683057 -5.6090302 0.20756072 -0.50999856 -1.1478652 -5.7983027 7.7280946 4.679301 4.300116 -2.723003 -2.496432 2.892606 4.7036147 0.62547594 1.2526855 2.7593143 0.7264348 9.219975 -6.0054283 -2.9916182 3.6659374 3.4447343 -0.5942621 -1.798158 -0.5397188 1.5821342 0.5141206 2.219356 3.0844266 2.9085932 -3.274795 -7.031344 -0.9710741 -1.5695654 3.366931 1.411083 -1.3457665 2.7100642 5.7676654 -2.9101796 1.0392445 -8.739771 -3.800848 1.769218 -2.558484 0.92682755 0.99844265 3.3142664 8.802729 7.916749 0.1119851 -5.1495886 -1.1407633 5.5139866 -11.846076 8.710461 4.1273217 -0.8451951 5.971943 7.5705414 -4.7579613 -6.763064 3.3815405 9.27589 -1.7278025 3.4540045 1.7831225 8.163028 4.70591 -5.808884 -0.48515075 -0.824337 4.585279 7.907906 -8.752678 -3.7787302 8.047395 -10.354467 1.3919783 2.8421748 -1.0217358 -9.4407625 2.5410147 -1.9287603 -0.5713775 5.36533 7.4046474 8.941067 -6.0956707 -6.029684 2.193228 -6.3770165 -5.2967253 4.4035993 -0.52138966 7.01768 7.010161 -1.5270245 2.220537 0.62424767 2.5019798 3.226511 -0.9726546 -1.9476177 -2.5395591 7.3895693 3.8959577 -4.248577 -3.2656922 2.3580894 1.4973361 -2.791533 -2.407517 6.650241 0.43770823 -3.153689 1.1308391 3.9324112 2.243715 5.794456 5.9856234 -1.7482554 -0.019835664 -1.4457178 0.79679656 0.2497299 2.3405204 3.8749988 1.5162755 -3.0815384 -5.032661 3.2691023 4.8708854 -0.31691873 -3.4405046 -0.4220335 -3.0609167 2.436587 0.12576757 -0.04669573 3.1207852 4.8273873 -4.4377418 1.6793069 0.91403544 -2.2144835 -1.2892642 2.3407767 -3.7005303 0.39962894 -1.7977513 -4.78409 3.2789447 -12.774788 0.097238585 -1.0996853 -2.5035799 -2.3625214 0.8862921 0.90955377 1.6427131 1.1128293 -4.9611306 0.095850825 0.33212394 6.5531144 -0.34126395 -0.80267644 -1.7455595 0.07301602 -5.983348 -1.0855068 -1.7441634 1.8812244 1.5360818 3.2755058 -1.1529812 -2.41012 3.3431387 5.117623 3.3595054 -0.649894 2.4491224 0.5314976 0.25637877 6.5790668 -7.053309 -4.285436 -6.029641 -0.8247638 -4.6692996 -4.0078163 -0.5353863 -1.030872 0.60788083 1.4334608 -1.8600245 4.5632243 1.762008 -4.702738 -0.7700047 2.1858935 1.9451901 3.6514554 1.4986169 1.1075686 1.0514556 2.711203 -3.093965 -6.991272 -2.4756894 -3.142089 1.6976817 5.3458633 -1.6372511 -0.71969616 -1.5146587 6.124836 2.059574 2.716907 0.0027686507 7.2395554 0.77898085 2.223652 -6.4035106 4.090798 0.66679287 -0.23743173 5.2447424	4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one is a beta-lactone carrying non-8-en-1-yl and 2-(2-methyl-1,3-thiazol-4-yl)ethyl substituents at positions 3 and 4 respectively. It is a beta-lactone, an olefinic compound and a member of 1,3-thiazoles.
5281319	3.8945496 3.4434469 -0.5549602 -3.6547992 -12.107617 -6.71541 -3.494712 0.71116334 5.72269 11.940634 11.891645 -5.7651525 0.24913274 15.277183 5.411611 -2.0205894 21.749979 -3.216257 -18.759264 4.927919 -3.5197904 -19.744764 -4.8583236 -3.0041277 -10.202264 -1.9469663 3.1988635 20.2028 -3.8369098 -9.7753725 0.34801048 -1.0006944 0.42392328 12.483827 12.09307 5.7953444 2.383013 6.4681067 -7.587755 2.841215 -4.531267 7.0572834 14.362243 -9.986152 -4.732147 -1.9956808 4.055391 -1.5991575 -2.406503 6.6212335 11.643683 -5.976804 9.629547 3.0677752 3.7387998 13.951081 -2.312916 5.470378 -1.673083 -4.345298 11.02234 -7.965924 -2.54313 16.449171 -6.1440835 -5.4366245 8.713542 7.83461 2.800471 -3.6494634 -3.7964616 4.3053713 -14.533555 1.7391264 4.55684 -3.9866574 -6.2146554 10.927889 8.944335 9.075678 -3.7447505 -1.5030646 0.55462533 10.524831 4.0892553 -5.658462 2.5621457 -4.1117153 12.955616 -4.144692 0.91529274 -2.0889297 -0.44738796 4.487149 -2.2746222 8.503465 6.084159 7.890603 -6.6910925 -3.0577555 3.0253212 -10.418484 -6.221307 0.10535779 5.6578283 5.4485984 -8.652354 -7.177239 0.56646335 11.19175 -12.871618 0.8936518 -4.5510745 -6.7431436 6.7653117 -3.185297 -1.317047 -0.89334786 6.434291 11.184424 5.05208 0.9075224 -2.2664537 -4.179432 9.865571 -17.28045 12.251757 6.489673 -4.384876 14.090334 4.2363873 -1.4556291 -14.341768 3.6526232 13.982651 6.173432 2.6885965 4.5343423 15.044871 13.470634 -9.708943 -3.248909 -1.4321182 6.534006 11.190566 -17.1661 -11.2488 7.1087637 -8.647698 -1.7805924 -2.4628682 -6.4980035 -16.628822 6.9268928 4.009838 -1.0294397 4.20874 7.417559 10.544867 -7.2103066 -5.4223905 5.8377967 -7.007328 -5.8132234 -9.384445 1.766889 14.883708 9.584824 -13.609984 -8.074187 5.852731 14.342761 1.8650215 1.5929086 -1.550977 -6.365841 7.18213 12.167592 -3.2969387 4.0920677 0.5240971 -0.63668174 -11.459407 -0.42594394 4.1908793 -2.3118358 -13.516158 7.3793154 0.80300087 1.2263044 8.907756 6.1514645 6.063415 -6.069654 9.300091 4.740078 11.591388 -4.406304 1.2572389 4.5675507 0.1835165 -2.675243 5.2633977 11.239926 -1.2740512 3.8734305 7.189325 -4.540134 8.349493 5.568115 4.4299226 4.539544 -6.188336 -6.3347106 4.7117333 2.9097016 -2.7197647 1.3883862 3.8414288 3.4397535 4.9747868 -4.9505544 -6.764033 1.7569124 -6.8884277 -10.209886 -0.8392515 4.994131 3.8292778 3.6129541 4.223269 8.684908 3.8605165 -6.7891483 0.3383792 2.575298 4.71269 -3.0205915 -5.5468655 -14.912433 -3.9068267 4.1723943 -4.838986 0.19376373 -3.22387 -1.1724746 -0.09599567 5.7686396 -5.9193687 -5.852129 3.342391 8.092322 -3.5052147 1.163277 -2.5955274 5.726259 5.746327 -4.186915 3.2302766 0.5092114 -6.999767 -0.076037616 -8.5882435 -1.5058333 -5.6067276 -4.5967426 6.917211 0.8872181 5.325424 -4.716298 4.573716 -3.6893582 -2.102086 15.26113 7.008303 -1.7802247 -3.0721142 8.560809 -0.7580849 -4.775307 -18.324722 -1.0367477 -5.9547005 2.687109 3.0162256 -6.7480726 -10.504287 1.3244338 13.131449 7.759401 10.060936 -1.4171278 20.45648 1.7740315 -6.5201964 -17.764254 3.6509504 1.4648064 4.591313 8.438492	Cucurbitacin E is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1, 5 and 23. It is a cucurbitacin and a tertiary alpha-hydroxy ketone.
445434	-7.680706 15.114864 -17.170927 1.0684843 -9.189449 -17.454428 -9.925084 -1.1167276 -6.854389 9.86976 3.7172132 -21.574245 0.5785248 13.465504 -3.2133243 -3.6399958 9.004519 2.354544 -28.97984 9.942384 -15.116497 -12.079904 -8.472322 -14.998225 -12.166519 4.844937 -0.39790136 21.864399 -9.024903 -14.368729 -3.01706 -6.0934873 2.380075 17.574726 19.49877 7.2627945 -10.074806 -0.73865926 -5.733099 4.674523 0.87326425 4.970893 -3.9889822 -7.743655 -16.706335 -12.67425 3.1024375 5.0428867 2.7136352 10.438498 12.090312 -2.6169753 7.3763843 10.903052 0.7476104 0.6990386 -1.7378253 -2.649638 -7.9479756 -6.1920815 -0.17174864 -1.8402656 2.9094527 18.630766 -10.073539 3.1203606 15.575214 18.617983 3.0962765 -4.1712947 1.8699458 15.731069 -20.771229 -9.474766 2.8740494 -14.853929 -19.488026 21.38749 15.227497 23.130453 -4.6688967 -11.044939 -0.049978405 24.482613 4.9567757 -6.811566 5.4649777 -4.594587 26.482763 -13.415782 -4.8080096 -4.9950147 0.52611446 6.7356353 -12.626724 13.652975 -0.8734707 0.4875969 -5.7791147 -2.0098503 2.6132765 -12.122166 -20.017906 -3.8241398 18.782711 2.138707 0.22862267 -9.3235445 -4.1969557 21.026197 -12.048164 -12.4187765 -21.097176 -7.1553473 15.876831 -9.792884 6.850348 5.091634 11.579517 17.464987 6.611139 -1.3831714 -14.6314535 -4.120229 18.91912 -27.121536 32.976566 15.40992 -1.3652792 17.72702 22.215763 -11.909019 -20.996098 15.243584 27.247284 0.51274544 7.423084 3.1689174 22.612509 17.792812 -5.7364163 -8.747537 -2.1646814 18.022593 25.495707 -14.5490265 -10.183601 18.106873 -17.485271 -3.1897817 4.256667 -5.263871 -35.73482 6.6655235 2.7914696 -9.004537 21.778376 9.619278 16.273748 -21.111921 -16.457224 8.586693 -20.758003 -9.097062 6.8892684 -10.2132635 30.885223 20.052889 -13.930605 -12.701874 -7.1672964 18.245289 11.434598 -0.8718359 -3.325846 -15.345915 14.162357 21.580154 -12.735337 -3.8927693 5.027576 -1.2112257 -16.221918 -9.991016 15.720085 -9.111085 -11.599068 11.044913 13.400072 3.4353664 22.59155 17.322165 9.641409 -7.8717704 -6.308989 6.250366 13.815196 2.805837 3.7409186 2.3653119 -0.9709799 -15.89639 10.134701 19.471802 0.9849191 3.465812 6.6838627 -10.200887 7.683088 2.9784136 7.9128933 8.519155 8.87781 -5.268173 15.931855 7.143283 -0.73132956 -2.7847369 -3.456546 -2.315766 8.870745 -20.040447 -10.106217 0.63988876 -27.983109 -5.583755 -0.6544424 -6.472308 -10.09727 0.6150983 1.2672215 11.832399 2.5697594 -5.302368 1.7077849 -1.6684076 8.548767 -3.695092 0.5251235 -9.065805 -1.5264078 -10.689537 -6.752947 1.5301385 -2.181272 -9.616756 5.8883076 -2.1739223 -4.728117 1.218838 22.439886 8.862112 -7.9177427 11.060666 -5.6676407 9.463458 17.473516 -16.586964 -3.095958 -5.7154865 -6.369046 -12.363532 -22.902458 -0.14221704 -13.852195 2.0076218 5.70292 5.029799 13.043394 4.8551044 -3.78451 -10.79074 -2.0297055 14.249341 10.629293 -7.147149 6.183007 7.0817823 -2.7355964 -14.409934 -30.735073 -7.707721 -10.633993 11.786096 16.060257 -11.512108 -7.23772 3.1305504 20.51618 3.623546 6.153682 -10.542633 22.955376 -8.477948 -1.043536 -18.151293 7.987632 -4.744085 -0.7345154 12.015174	Microcystin-LR is a microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl,L-arginyl, 2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. Produced by the cyanobacterium Microcystis aeruginosa, it is the most studied of the microcystins. It has a role as a bacterial metabolite, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a xenobiotic and an environmental contaminant.
5280497	3.8175259 8.869429 -0.43999046 -3.731917 -0.6146542 -8.000797 -5.4542804 3.3502889 -4.1609826 5.9947653 5.5454755 -5.893914 -0.24943694 4.4400415 1.3250935 -2.6567547 4.5307603 2.4970417 -13.274061 4.8973193 -4.0564013 -6.4999228 -4.30017 -8.116979 -6.909348 6.7299237 2.6373165 10.648165 -2.6965003 -6.341896 0.73569673 -4.364292 -0.48919532 7.501053 13.0251875 4.059778 -1.3146513 8.643505 -2.884778 2.0371854 -2.3892493 -3.4687471 1.3358573 0.29538414 -8.649753 -0.5183305 -1.0210903 2.2140374 -0.8951549 6.6779914 6.133527 1.0233897 7.082293 3.7564867 4.6409445 -3.825151 -0.6311654 1.1346527 -0.26064032 -3.7653258 1.8454795 -9.142764 0.26140878 11.484614 1.005361 -1.2498565 2.483175 0.9669731 3.6500087 -7.84221 2.176665 1.8526396 -5.652616 2.9073598 0.30847454 0.9205696 -5.775441 8.035039 1.583332 1.7838395 -6.595611 -1.7097347 2.8232973 7.542199 2.0638626 -3.4819424 1.3550808 -0.61816883 9.288239 -6.655486 2.2462645 3.481635 5.418703 -1.5758519 -2.1165004 0.28255445 -0.9134752 -0.9299064 1.3573714 -0.110099226 4.453931 -0.062843174 -6.951115 -2.9039419 -0.56690764 6.177978 -2.0622823 0.6716419 1.2617359 6.851163 -5.193763 0.898309 -6.382497 -3.1504543 2.7104135 -2.0222874 -4.686392 5.5481925 7.241667 7.815177 9.170064 2.7897873 -2.8073719 0.4479911 7.0337734 -16.104034 10.025154 9.8191185 -6.669057 6.9337716 7.8229027 -2.6758993 -6.0747037 4.652572 10.007757 -2.804048 3.6868408 2.1533036 10.746122 3.9620452 -1.5057927 -0.044361085 2.501248 6.5786414 8.960293 -10.29685 -4.332704 9.431629 -8.556964 0.34466222 1.0273497 -1.273098 -9.619624 2.3907783 -2.1592379 0.7935269 5.169885 9.173783 12.411513 -3.5507295 -12.898388 3.4033024 -2.873247 -5.5468035 4.7626143 -0.4989062 9.155445 8.443127 -5.599689 3.3997917 0.38070372 8.201205 0.5639044 0.7579925 -2.5247326 1.1554828 10.647939 5.819586 -5.129306 -4.351218 -0.7893156 1.887506 -8.271386 0.76413727 6.6016364 2.5101304 -2.3270955 -4.333425 5.0245566 5.690229 3.9203649 8.89797 -0.5621113 -1.4281589 1.5339315 5.544477 4.749341 3.4152436 5.2725906 2.306803 -0.3723394 0.525699 2.097927 4.0717 4.903348 -3.7160597 0.6555827 -4.8531046 1.8519249 -0.56234324 0.26311266 0.31252912 2.5454926 -9.495038 1.579394 -0.14564857 -0.38022 -4.921854 4.5475926 -4.848107 -1.86559 3.258856 -3.5016553 5.2512336 -12.424788 0.37591654 -8.832702 0.72728133 -3.695672 5.791265 2.815457 -0.27283612 0.53071415 -2.3356955 2.1146197 -0.6577065 9.705127 -1.1301987 -7.916873 -6.284597 -2.7513013 -3.3629224 -0.33780906 -2.5176046 4.0278444 2.1721854 -1.2126503 -2.6832523 -5.009539 3.37718 8.633786 1.5652077 -2.1932702 4.0931306 4.182627 -1.4197619 8.6819515 -5.550082 -8.8768215 -2.9653425 1.0160911 -4.426566 -2.7635899 -3.2673783 1.8039961 0.7822075 5.8724737 -4.1785235 7.6984143 -2.0791283 -4.5099216 -1.2931795 0.9116322 -0.23947318 4.1554613 10.209619 -0.85491604 -1.6927115 4.134345 -3.0151908 -5.9029064 2.32343 -0.14779654 1.6673506 6.286615 1.0281227 -4.1611648 -3.0523784 8.127287 4.787981 3.7533853 -0.41447306 8.924618 -2.3286076 1.9832994 -6.966688 3.117489 -0.7045198 2.631808 3.8500822	Thromboxane A2 is a thromboxane which is produced by activated platelets and has prothrombotic properties: it stimulates activation of new platelets as well as increases platelet aggregation. It has a role as a mouse metabolite. It is an epoxy monocarboxylic acid and a thromboxanes A. It is a conjugate acid of a thromboxane A2(1-).
11963512	0.61908805 8.824944 -2.2047143 -4.702334 2.540905 -9.759565 -7.9679303 5.657871 -7.85569 6.183006 11.035052 -9.952435 3.6601586 4.962748 4.119008 -3.9097044 0.45203957 1.4302628 -10.152252 5.7755303 -7.2413664 -4.1230183 -0.49367154 -11.009342 -1.838294 1.4531652 1.0507232 9.163664 -3.522541 -7.9470997 -1.7232589 -2.277461 1.5803527 4.8395348 3.343585 6.0319743 1.2802647 8.1426325 1.0266118 3.301291 -3.3940804 -0.54224384 1.6611764 -3.6783292 -3.0214067 0.36891586 7.263588 -3.9905536 -3.2872877 1.2475328 8.877905 0.11636483 2.9670913 4.844542 -0.45644885 -3.6005766 -1.5749414 -4.0410357 -3.4090006 -0.27667105 -1.7041566 0.036651388 -0.012223311 3.617699 -0.5789066 4.5431337 0.5393065 -0.6125584 0.27160078 -1.5458839 1.3325795 -0.89032155 -2.518654 3.4519181 -3.5368354 -4.12303 -4.3032265 6.676346 9.8450775 5.2975197 0.863737 -5.8976393 -0.65171957 0.5804301 0.69893265 -2.9410439 -1.0019988 0.70931756 7.0499806 -2.0301292 -0.09381861 -3.1484723 1.1625637 0.98449904 -0.5245581 -0.45456403 2.4013386 -3.608335 -5.10957 1.6413383 -1.600396 -2.09371 -4.609441 -1.7710553 -1.8240415 2.9710941 0.6961912 -6.111877 3.99318 2.7383492 -6.9934034 -1.9879134 -7.3457785 -5.102508 4.086136 -2.622251 1.28268 4.8168116 -0.001291588 8.402036 5.443672 -1.1744957 -5.2323246 -4.4418764 9.217092 -9.15005 6.346305 8.786502 -0.51471627 2.5420496 5.7614236 -3.654643 -8.741244 1.9221166 4.01579 3.4633985 -0.49384084 -8.522192 6.020328 3.062798 -1.2093685 2.2912402 0.7295703 4.015993 11.067721 -8.928829 -1.9272125 6.2302456 -5.934089 1.3960791 8.091652 -6.693619 -10.862049 1.5274413 -1.4149493 -0.6304957 3.0872357 1.353625 4.981504 -5.2179003 -4.6685095 0.49020413 -4.980041 -2.5717113 7.548496 -1.7744219 10.20046 8.639629 -5.5643654 -1.8147882 2.8381472 2.7023427 5.981378 -0.22582336 3.662351 -3.1708808 11.210693 1.0689785 -9.819071 -0.8997158 7.5731654 -1.5495948 -9.215595 -2.1107898 3.5564075 2.040734 -9.335797 2.6110423 -1.6543919 0.33082795 9.589185 2.7861917 -0.5589328 -1.7380309 -5.2286463 -0.641317 6.4313083 1.5589663 0.9589246 0.50436026 -1.7777627 -8.857846 2.5712986 2.9774256 2.1769707 -1.5381681 2.6562624 -2.8064308 6.8544183 3.5565662 -3.2715914 8.801395 5.480394 -0.5706885 6.7526503 -0.5354679 -3.4813702 0.3811279 1.096432 -3.8790584 0.6181168 -5.132883 -10.120764 -0.9128967 -7.9331565 0.966831 7.5844035 -1.8595243 0.45370188 -2.4605815 2.6607487 10.602625 0.3523862 -3.0156064 -1.5216644 1.0289682 -3.5643425 0.56572115 -0.32352525 -0.3832835 0.51278174 -4.764813 -1.8106426 0.18376876 -0.5097994 -1.6556692 3.9357984 0.44556266 -7.3482018 5.1573462 3.28563 5.9636164 4.3802953 -0.28049937 -5.438649 -3.216279 7.2606316 -5.6245375 -1.4826455 -9.086661 2.257152 -5.498045 -4.4344206 1.727861 -5.285853 0.9817028 1.3163352 -0.35292822 3.965699 4.109753 -0.33029145 -1.0697681 4.522321 8.429768 9.4269 -2.1637414 3.0031598 5.0363836 3.6519775 -2.3765888 -11.0330105 -5.848953 -3.5484731 6.00627 4.503974 -1.6710626 6.2054553 -1.7858981 4.7072625 2.5649095 4.971433 2.4042754 6.136886 -2.4753768 4.627866 -5.049579 3.5391936 1.6209126 5.259793 5.0436234	N-(trans-4'-nitro-4-stilbenyl)-N-methyl-5-aminopentanoic acid is a C-nitro compound that is a stilbene derivative having an N-methyl,N-5-carboxypentylamino group at the 4-position and a nitro substituent at the 4'-position. It has a role as an epitope. It is a monocarboxylic acid, a tertiary amine and a C-nitro compound. It derives from a hydride of a trans-stilbene.
3033674	-2.1333036 8.114102 -0.5369417 -4.101785 3.489723 -6.986651 -10.42315 1.2584281 -4.399993 2.9716334 9.601792 -6.7298307 1.1069525 8.799248 -0.04142332 -0.1221359 2.7567613 -1.2305651 -13.493793 6.341298 -11.493973 -0.43432707 2.5107744 -10.00165 -5.3269677 -1.7311002 0.2075926 10.1625805 -1.7639248 -3.3293035 -0.28885877 0.45788896 2.8796778 6.3659515 0.38841006 3.7364998 7.0493665 4.6911955 -1.5041163 -0.17409602 -4.234441 1.6005121 -1.0536872 -6.037735 -6.3052793 -7.299985 7.405262 -3.9946191 1.3748364 3.431046 9.383665 4.4948597 5.310031 0.82901824 -0.13328314 -0.78050417 0.08510954 -6.4077086 -5.890929 -2.5949643 -1.0485156 -2.1088781 0.3056689 4.530351 0.87166667 3.1187425 2.1856818 -2.277992 3.8652828 3.7540822 -3.079157 4.2355947 -2.9474201 3.4973967 -5.742667 -0.4540699 -5.343383 6.860255 7.5748167 4.1790314 4.0890813 -2.2992125 0.6797075 -0.42235148 0.8159827 -4.0420437 2.1340005 1.3955501 13.889344 -1.8096492 -6.39367 -9.98894 1.6172233 1.8073132 1.4408845 1.3249762 5.467824 -0.90096277 -3.6892085 3.9358191 1.7545531 -0.7851318 -1.8158445 -2.1058505 -2.578841 4.1942215 1.0651546 -2.1732395 0.14186509 7.4848495 -5.4801884 -4.5648713 -5.3611145 -2.8404934 2.0017762 -3.4463677 -0.89050037 3.8034382 2.3672638 3.510425 6.3466597 -3.9596665 -8.386843 -3.7545395 6.0780034 -10.462135 12.006365 9.441059 1.5605891 4.256256 8.397086 -3.2909956 -11.483244 7.3393116 7.7665114 6.6983376 -2.1191413 -4.821581 4.420991 3.7372327 -3.1393797 2.2171662 1.4490057 6.927623 13.564874 -15.183448 -3.1702812 6.169825 -8.362732 3.5821352 6.5678625 -5.6196175 -9.508793 5.221522 -2.456575 -0.54740375 5.2874966 5.747019 5.326894 -6.489045 -2.1430635 -0.91384214 -5.565933 -3.575016 2.734244 -4.460206 14.039541 4.294057 -5.9457664 -2.3426614 0.69599354 1.6860081 8.624573 -0.48991942 5.959672 -8.210997 10.168332 0.7343958 -7.611208 -1.9731536 8.816528 1.9061662 -4.3020854 -2.2255547 8.91167 1.2588911 -8.732657 3.630267 1.3152561 3.2781203 12.202447 2.801274 -0.19099146 -6.571768 -2.3416018 -4.3379874 2.8118124 -0.15401316 -1.3952808 2.8821695 0.6273408 -5.391752 2.687924 4.609575 0.017058566 2.4577725 -3.037843 -1.6625863 7.277444 5.323822 -4.780946 3.41803 2.470848 3.6369803 5.4704895 6.5703273 -5.660525 5.9476247 -1.10442 -2.2605488 4.596791 -9.29688 -10.563732 -4.3850904 -11.422052 -0.23365459 4.305584 -0.74612063 1.641394 -0.70566237 4.0239406 14.873523 0.7463099 -6.1287966 -1.1225666 3.4396067 0.23661429 2.8338883 -0.15075502 0.20119877 1.3144405 -1.6790812 0.657937 2.2197042 1.5232784 -1.0965798 5.8964286 1.1652882 -7.692936 2.3772926 1.1250176 8.187276 9.117769 -2.143369 -9.042903 0.98010916 2.760691 -8.3549 0.8798494 -3.560703 -2.2438571 -0.0110061765 -5.004881 0.1390591 -3.299465 -2.4995914 -2.1935558 0.15339659 1.5819535 2.151209 4.2294345 -4.0784307 4.0676727 6.5446568 16.726303 -3.9359162 3.0369377 2.0480583 2.0561361 -1.1689306 -9.574032 -6.546151 -10.359529 7.7422557 6.855398 -0.56359893 2.2441556 -7.4337745 2.548737 1.2959951 6.158866 5.100446 10.030821 -5.775922 4.2349415 -9.159973 -0.86603576 5.595726 1.5133892 5.670522	Fluazifop-P-butyl is a butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configutation. The active enantiomer of the herbicide fluazifop-butyl, it is used as a post-emergence herbicide for the control grass weeds in various broad-leaved crops. It has a role as an agrochemical, a herbicide and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It derives from a fluazifop-P. It is an enantiomer of a (S)-fluazifop-butyl.
46931167	-10.591298 36.8367 21.78258 -1.95506 4.0784745 -96.79446 10.441247 -1.7448654 59.5341 20.055674 -3.5645573 -25.136143 -48.438732 36.049263 26.592674 -15.897159 25.885042 -40.752666 -116.99486 56.11657 -27.580517 -68.26687 -53.79997 -23.870043 -45.40439 11.382736 10.581852 29.28127 7.616779 -25.822237 11.151675 -7.949556 14.672729 41.77996 84.16288 -3.1244698 -25.322582 49.607452 10.549311 -1.1927073 -55.504753 17.239906 -11.054877 5.893407 -13.243933 1.6703027 -5.561003 35.422775 -4.7594275 101.76342 33.531025 -15.626004 48.272926 5.99381 72.713745 1.0686054 -19.95239 45.542118 -19.819118 -10.765486 19.046003 -36.25314 1.9059651 27.208523 -27.579374 -3.3984046 18.975418 20.107368 -4.704513 -38.105095 2.2841146 22.772043 -43.97054 22.96825 1.7824148 -32.428905 -80.497475 56.7077 -6.432549 10.995042 -40.702183 -33.863346 -24.833323 12.52498 25.80716 -8.264182 45.254726 14.030581 37.06895 -17.887354 -3.9020894 -2.7707443 -3.2562177 12.466837 -7.029596 -27.933674 39.721603 15.913532 0.7029724 -17.377293 46.137093 -3.0644023 -66.26571 -1.6464288 44.679 22.512705 -2.6269128 8.528717 9.044809 21.160433 -33.528786 32.48011 23.105371 -11.327903 71.542595 -45.96854 -23.393349 22.828161 50.721165 39.206223 47.6572 17.539152 -58.635445 -16.762276 30.245853 -96.22225 75.849945 37.163715 -60.090042 37.163166 -1.2770294 17.439133 -55.839455 78.37134 103.52262 24.316286 27.33285 -16.848389 70.2598 65.616615 -43.47909 0.48135704 20.557507 19.956856 107.63413 -33.989113 -38.294144 77.70127 -61.43464 12.890663 45.51671 21.17898 -44.762154 16.824509 -1.7509582 31.61828 89.14497 49.87236 94.39133 -19.472656 -87.15358 4.7700377 -41.097637 -1.4121051 29.164309 -12.0534 137.87332 34.570038 -50.47248 -1.0507877 37.776356 53.049023 39.777157 -14.642166 -15.988835 4.532391 59.83847 57.737633 -13.601129 -8.143549 -53.843094 12.742371 -46.747494 -0.039079405 5.4820223 -19.17444 18.15172 -41.672096 17.132366 -5.866475 29.90136 25.868164 10.041107 34.94264 3.1099057 37.491875 7.2642074 3.7113874 9.474736 11.984447 7.3851833 -6.267082 27.22774 65.338356 28.317553 -5.3919735 -14.897783 3.3727036 -3.150127 41.423145 9.694249 -13.024997 -39.574654 -21.16601 -26.715906 39.483704 -9.805872 1.8733765 23.79207 -32.114384 -13.118221 -8.22599 0.15678827 46.253487 -19.052086 -48.74327 -47.51195 13.895526 25.045483 22.696331 1.4193678 12.919382 16.283829 8.866147 -12.3176155 6.135549 55.86599 -4.066168 -67.85064 -29.45078 -17.11264 -8.644528 -1.7294514 -10.608706 41.582695 13.537482 6.8032875 -35.293854 -11.92478 -9.449064 15.418376 15.375488 -32.841866 26.024315 34.545692 41.52102 -1.4311761 -73.05427 -33.27837 18.7519 -36.54202 -32.260365 14.880713 -5.412217 10.71124 -22.556086 34.853836 26.020151 47.204006 -9.358279 5.7015386 4.199622 4.155928 3.024998 76.37364 70.20413 -6.2340956 -34.13492 35.24783 30.816305 5.985668 -16.719395 8.476325 0.26027495 48.836586 -43.605965 -29.65786 -21.033087 59.5864 16.834211 20.617435 -26.165459 83.63775 -5.695726 23.798422 -69.17599 -11.489711 -19.268778 40.424355 17.84354	[->2)-beta-Man-(1->2)-alpha-Man-(1->2)-[alpha-Glc-(1->3)]-alpha-Man(1->2)-alpha-Man(1->3)-beta-GlcNAc-(1->]2 is a dodecasaccharide comprising two branched hexasaccharide units joined via a beta-(1->2) linkage. Part of the lipopolysaccharide obtained from Salmonella serogroup C1. It has a role as an antigen.
169433	0.24399671 2.1689775 -0.21329227 -4.2633343 -0.31321436 -3.441212 -0.8199129 3.2931335 -2.675862 1.4514548 1.8114594 -5.9252763 -0.008084863 -1.075998 -1.2158208 -2.2682164 -0.784403 1.5014518 -5.7981153 0.5049657 -3.6034095 -3.2743652 -0.70800316 -7.426808 -1.6337998 3.814233 0.7715334 4.944612 -3.313117 -3.6150167 0.2592166 -2.7404923 -0.24495475 4.362427 3.719839 4.1356196 -3.0414264 7.3996115 -1.7410816 4.7667017 -1.9719152 -3.8631146 -0.4781436 -1.453315 -6.2765203 -0.10056331 -1.1753484 1.9820675 -0.40586844 4.4869494 3.7794075 1.9955753 2.9952242 3.6844516 2.5159628 -2.8597794 1.6267902 -0.381459 0.83290625 -2.3289635 -0.97653043 -6.891919 1.8419547 7.281002 1.8432661 0.27169272 0.9633089 -0.102317646 1.3261753 -0.8709464 0.64090765 0.9775933 -3.2134562 2.7678618 -1.7182485 -0.7855145 -1.1309474 3.1240966 1.0277066 1.8135217 -4.0573726 -1.6540129 -0.045077987 3.9053366 1.7328556 -1.7880685 1.5088482 2.2395012 6.85421 -2.8486993 0.17814575 2.7986329 2.6983552 -0.028327346 0.53435755 0.5113296 0.26014614 -0.22832815 1.3181145 3.5954318 2.9454913 1.5586185 -3.481234 -1.6936567 -3.9631205 2.4240975 -0.9116235 1.7012119 1.2444649 4.417868 -2.6695971 1.7425504 -4.737262 -0.90742743 0.21439144 -1.1364458 -0.35505223 2.7800474 2.4324396 5.602915 4.9423156 2.6711967 -4.294566 -0.12810467 0.962038 -6.653093 4.1255517 6.115825 -0.805432 2.0726964 6.583505 -3.2323685 -2.9081476 1.5755157 3.7240047 -1.7001368 1.5482163 1.9543407 9.055141 -0.73239917 -4.0735426 0.6056672 -0.289783 3.700367 6.209188 -9.155839 -3.2586522 5.230638 -4.289631 1.1893855 1.4585378 -1.1891373 -5.407314 2.5372367 -2.0384288 1.6333351 4.1508307 5.9832873 7.610071 -0.5862746 -5.97495 1.4130872 -2.5269125 -4.5690517 3.15701 -0.15895182 4.551799 4.742051 -2.2526712 3.438687 1.3719409 4.934474 -0.13383025 0.40591303 -1.8241485 -0.8777811 7.883409 3.7883592 -7.014644 -7.6172595 1.3538815 -0.3941837 -3.7220175 1.392193 4.6253934 3.0775478 -2.1447773 0.85128254 3.0322688 5.649288 2.684439 7.1339207 -1.355114 -1.2848892 -0.5636821 0.818512 1.529148 4.12804 2.9790316 0.28222057 -4.1765203 0.21662778 2.0104752 3.0417018 0.47685722 -4.4636602 1.019211 0.1207903 0.9962897 0.72701216 -0.78354764 -0.04283133 1.7725102 -4.7873483 1.1541362 -0.77658844 -4.626531 -0.85567147 5.188091 -1.9338651 -1.9985391 3.1787179 -3.0253212 3.447386 -10.043576 0.9627755 -2.5759437 1.8912988 -4.1135187 4.3988233 0.36034098 1.4115303 -3.706239 -2.7568462 1.1431822 -0.20333445 5.7830997 0.44914365 -2.55766 -0.062164985 -1.1564147 -0.89789194 1.3715609 -0.87695324 2.7419543 0.6420088 0.56218576 -1.5169894 -2.9901497 2.676604 4.3272223 -0.37877542 -1.3840475 2.0636199 0.14132918 -1.7521169 4.241846 -3.6756325 -3.273488 -1.7106662 0.95359075 -3.804443 -0.41278622 -1.6140925 2.2484288 0.9285631 1.7641217 -3.856489 4.038844 -2.536298 -2.5900803 -1.8737847 0.97002447 1.9342687 1.9425266 5.571233 -2.159892 -2.0487077 2.2271316 -2.8361065 -4.1884403 0.037287522 -0.42199883 -1.0558894 4.953855 1.1460438 -0.27401012 0.30480483 4.259973 2.6094217 5.408025 0.72031707 4.131997 -1.5429325 0.41002643 -5.673551 2.514245 -0.30971584 3.3696997 3.3958511	11-hydroxylauric acid is a medium-chain fatty acid that is lauric acid substituted at position 11 by a hydroxy group. It has a role as a metabolite. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of an 11-hydroxylaurate.
91850374	-1.5074127 8.409992 5.320907 0.45031953 1.3644612 -21.93854 1.8745397 -0.4703766 13.776717 4.083266 -1.3151426 -6.0555873 -10.300682 8.593632 5.5352807 -2.9455347 5.449066 -8.344518 -26.527988 12.154961 -5.765058 -15.395068 -11.901793 -5.647667 -10.623194 2.9280334 1.7051637 6.069279 1.6965069 -5.973291 2.0801506 -1.1243136 3.6951745 9.169695 18.775515 -0.42604697 -5.3358665 10.640058 2.3383567 -0.43635684 -12.957267 3.6373649 -2.0165617 1.7676698 -2.921452 0.6258104 -0.7375068 6.8121896 -0.83334196 22.068642 7.0686965 -3.1740954 10.221402 0.47280252 15.767228 0.6616982 -4.2950554 9.28753 -3.8535662 -1.8860645 3.9423819 -8.157402 0.11201188 6.163662 -5.4354463 -1.1475577 3.6780994 4.694048 -1.5084025 -9.0085125 1.1063958 5.1409855 -8.470744 5.5670376 1.3285483 -6.5075526 -16.667273 12.829177 -2.3596005 2.1301618 -8.058423 -7.656263 -4.9148545 2.2572398 4.8214593 -1.2277673 10.516288 3.094538 7.645522 -4.4458375 -0.7763033 -1.1201743 -0.29050916 2.0858917 -0.9483998 -6.0162616 9.185673 3.595525 0.10519944 -3.6760926 9.41796 -0.39675778 -14.450584 -0.22301808 10.376544 5.2131443 0.563636 2.6353707 2.393712 3.8671508 -6.983754 6.841263 5.5749373 -3.147282 15.788591 -10.028388 -5.456586 4.181841 11.5498 8.114017 10.810107 3.2814572 -13.490363 -4.0416365 5.707935 -21.226282 15.847606 8.099136 -13.220675 8.336691 -0.54838187 3.8226442 -11.209917 15.984412 23.316866 5.42078 6.896429 -2.7905269 14.691752 14.213772 -8.989309 0.6592468 4.835011 3.9584653 23.86343 -6.6139235 -8.94827 16.709814 -13.504599 2.903327 10.95889 4.1057215 -9.988973 3.310648 -1.0070618 7.884451 19.05166 10.54228 20.260717 -4.5995145 -18.503721 1.5154994 -8.545146 -0.92224246 6.472322 -2.5072532 30.804392 7.418236 -9.695302 -0.055647954 8.507171 11.552458 8.666013 -3.757713 -3.32858 1.8979391 13.1390705 11.820401 -2.510695 -0.56638205 -11.901644 2.7143693 -10.891444 -0.4798866 1.7557032 -4.1289597 4.598689 -9.752249 2.9508402 -2.0069811 7.0009465 5.700576 1.9449718 7.5082426 0.8806827 8.793515 1.2257006 1.1272464 2.0521352 2.1403918 1.2073127 -1.2878482 5.877258 13.666809 6.354788 -1.4940072 -3.741315 0.11669627 -0.79129326 8.904973 2.687214 -2.5305128 -9.103157 -4.563622 -6.313013 8.831058 -2.033076 0.7305861 5.595464 -7.998461 -2.9589243 -2.6025474 0.17037158 10.218417 -4.021492 -11.003586 -10.669431 1.8537596 5.936751 3.712167 0.9185164 2.6144292 4.144452 2.606823 -3.3413272 0.81057477 13.128965 -0.3990404 -14.578236 -6.6067257 -4.6297913 -3.2232897 -1.4687432 -1.2680901 9.767548 3.0446455 1.4318025 -8.034255 -2.2438529 -2.087746 3.1919315 3.7929637 -7.1981177 5.8153605 8.275764 9.943007 -0.41176993 -16.388445 -8.290017 3.9023492 -8.600302 -6.4699564 3.2987356 -0.42746472 2.1284266 -5.2083874 8.221975 4.4694457 9.133634 -1.0413878 0.864203 1.5995704 0.6307121 -0.04407087 16.692856 16.48271 -0.52830046 -7.530674 7.5412936 6.789243 2.007098 -4.312643 1.3093156 -0.48876065 10.485304 -9.470698 -6.5990424 -5.3252635 13.165086 4.2145905 3.535326 -5.538167 18.812616 -0.88022023 5.423612 -14.446764 -2.1062891 -4.176544 8.078047 4.4948945	D-Manp-(1->2)-D-Araf-(1->5)-D-Araf is a trisaccharide consisting of D-mannopyranose residue and two D-arabinofuranose residues joined in sequence by (1->2) and (1->5) glycosidic bonds. It derives from a D-Manp-(1->2)-D-Araf.
1101514	0.13392271 9.40302 -2.0915604 -6.4892793 3.290866 -10.1658125 -10.599894 6.7937646 -6.051139 4.4100885 10.908353 -10.324792 2.046532 8.494566 5.240019 -4.361284 1.7155392 1.3730029 -10.389125 5.9542775 -8.032224 -4.62226 -0.53680444 -9.732035 -0.22110698 -0.9212903 -1.2593625 8.118765 -4.6512356 -6.759255 -2.1375499 -2.3536265 3.6054666 4.262871 -0.69438416 7.786442 2.6946812 5.1313276 2.2810528 1.5282683 -3.390977 2.3657334 1.0213784 -4.895222 -1.0565964 -2.233564 11.888395 -5.883926 -2.645322 5.2447915 10.488305 0.2039529 4.6113257 6.2668843 -0.8438542 -2.9077265 -2.8813481 -6.748022 -7.6564503 1.0319493 -0.28299105 -1.6234648 -0.9694467 1.155747 0.07640019 4.0123463 0.6688711 1.145996 -1.3603134 3.572489 1.5229063 -1.3794206 -2.447629 2.4214196 -4.566177 -2.2615585 -6.2656775 8.012858 10.152728 7.127294 1.7048111 -7.2786098 1.2306666 0.39284775 -0.6284924 -2.2306092 0.3120026 -1.1233482 9.273446 -2.1371822 -2.5172887 -7.576181 -1.7100785 1.5256162 1.8674504 1.3481686 2.789617 -3.0022962 -8.017579 1.3623197 -4.1788707 -4.650445 -6.8524327 -3.2878256 2.850247 0.8896017 0.9733476 -7.548732 3.2892694 3.2928827 -7.969432 -4.260563 -6.058793 -2.3179502 7.603493 -5.1856494 3.0321083 1.7806927 1.5529544 9.504597 5.053575 -2.772681 -7.222525 -5.45356 13.034373 -7.197215 8.645638 9.2555065 -1.1796856 1.9918908 6.0608425 -0.57474744 -10.799579 4.706088 7.057156 5.226018 -3.2139983 -9.801446 4.2332187 6.9641953 -0.79332435 -2.515189 -0.9603583 6.3943925 13.491573 -7.6623697 -1.4020553 5.5553846 -8.914908 1.8501204 12.162884 -6.3899403 -14.017738 0.525117 -2.4421213 -1.4240206 4.365514 1.067676 1.114148 -9.181149 -2.5047452 -1.3019915 -6.513873 -3.750288 9.851683 -4.9334474 13.02185 6.2043943 -6.111055 -5.592911 1.375745 -0.7450325 8.898954 -2.988619 5.7430167 -3.6868968 9.108897 1.0132987 -7.228258 1.4103774 9.596728 -1.1279093 -7.6439877 -1.9785484 4.499503 1.86012 -10.318593 5.6867943 -1.9256788 0.06517551 11.282641 -2.4871905 -2.818777 -2.8772562 -9.720425 -3.976051 3.7667065 0.40273044 -1.5331517 -2.6215723 -1.2103791 -13.79641 1.5236363 4.5111947 -0.5138571 1.8551395 1.466132 -2.3316045 9.021696 5.8192096 -4.4445896 10.967302 3.6193454 3.9507225 6.785881 2.4740057 -3.7246869 4.107392 -2.7126868 -4.247256 3.4273312 -11.628887 -11.325552 -5.235478 -8.768599 2.1036587 14.231974 -7.139918 2.82461 -6.366327 0.9733628 13.461559 3.149368 -5.010722 -2.8628557 1.7830521 -3.6879408 2.097275 3.0316255 0.04158096 3.3379123 -8.048029 -5.912118 0.3587908 -0.36133584 -4.1954947 8.643451 0.8504204 -7.4303074 4.8555474 2.2209458 9.752978 9.08814 -2.515786 -8.611087 -1.3716686 6.9659624 -5.157032 1.4261726 -13.232376 0.7466918 -4.2801867 -6.654462 6.3720665 -9.442131 -0.5822279 -3.6076822 2.3835616 3.0388515 7.0699673 3.6804667 -1.0360978 4.025761 11.995404 15.960542 -7.6427503 6.7731047 6.8877244 2.9782617 0.5613186 -10.890472 -9.990661 -4.861625 10.601841 5.8045907 -3.096948 5.972713 -2.0916364 6.132203 -1.8620168 4.8896146 2.3942676 8.255084 -4.9369316 5.3558097 -4.87214 2.047407 0.74028593 0.83717585 5.8083124	N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted at positions 2 and 5 by 4-ethylphenyl and 3-nitrobenzamido groups respectively. It is a member of 1,3-benzoxazoles, a member of benzamides and a C-nitro compound.
12308714	3.789485 7.24783 -4.2792907 -2.1610286 -4.838392 -7.1565776 -8.582275 0.84214497 1.9422162 10.668359 10.642575 -8.348257 -2.310224 13.934533 6.5091662 -3.0294638 14.272082 -2.0312402 -15.051196 3.851625 -3.0112274 -16.677057 -7.2665615 1.4177839 -6.188387 0.84627765 -1.5412769 15.161816 -0.7678477 -9.711164 -0.06901494 -0.44919512 -1.2180198 7.5901113 8.8069 2.4061148 -0.91498536 6.2634373 -4.1567163 -2.3195248 -3.746813 7.5588717 14.13361 -9.44046 -3.0300028 -6.089349 2.4023001 -1.5931064 -1.4135046 6.842842 9.521196 -6.107881 8.950778 2.420478 2.5089853 8.267265 -4.4409146 1.1216887 -4.2177773 -1.2977949 9.982392 -5.7394485 -5.436553 10.7038355 -4.9312534 -2.2968059 6.2267237 6.7695045 2.4631035 -2.6313207 -6.7152586 2.3087668 -9.888028 0.56388354 4.3708467 -4.89822 -4.2663465 12.896528 5.698972 8.32359 -0.7403278 -3.764639 0.37447658 7.933248 1.3180662 -5.0797944 3.3142765 -6.0587125 12.38629 -4.9361906 2.2156262 -3.023705 -1.7462814 1.1504649 -1.7342833 6.252618 2.9137094 5.82566 -7.008745 -6.6227484 -3.0415447 -13.747409 -8.719519 -0.8318504 9.48899 6.0359178 -3.4643626 -15.015048 -1.9775773 8.05105 -10.938298 2.2494054 -1.6747199 -3.4379172 10.128368 -4.8509383 1.7742748 -3.2660482 5.1231785 9.795889 4.385427 0.6983319 -4.4138875 -3.4472964 12.578525 -15.387733 11.643439 4.0488567 -2.214002 10.677748 4.7075768 1.4945915 -8.124848 3.410687 11.705034 6.9440136 3.0038514 2.2827427 7.703485 12.595106 -4.970777 -2.0679939 -1.7031205 5.289114 7.3448033 -7.9897766 -6.9298887 3.7268054 -7.531912 -2.8539574 0.30107707 -4.8742948 -13.613144 1.7336507 2.849102 -2.2081075 6.478606 3.9839704 7.2448673 -8.709935 -4.3662424 4.543976 -4.409254 -5.773222 -6.326395 0.85084033 13.092619 5.3232217 -14.178663 -6.874736 2.8229253 8.522597 2.6628368 1.9070592 -1.1570693 -6.5258045 -0.14583406 7.1666355 -3.089158 3.7333138 -0.8730359 4.915104 -12.917827 -3.9925306 3.2107818 -0.8226524 -12.812909 5.635336 2.2150962 1.3737535 9.093758 2.2871697 3.4982095 -4.134594 3.8926935 -2.1531298 12.5619135 -0.37969777 -0.6539414 3.2076573 -0.55312705 -6.003981 3.436099 10.962487 1.7850939 5.62518 7.050392 -1.4313495 6.898287 6.6029186 -1.0264851 4.2123146 -3.187196 -10.005603 4.9060717 1.3915367 -1.3216643 -0.33275232 -0.04501021 1.0668586 5.9827857 -10.469514 -6.8661585 -1.5028962 -2.3399425 -8.139348 2.6849787 1.4300476 4.0007563 3.022255 2.8664913 7.6183333 5.0923853 -6.756069 -1.2156858 2.8729253 3.769231 -1.7564843 -2.4217885 -12.975821 -4.528009 1.5227016 -8.499546 3.6004863 -7.5573654 -5.411445 0.9553267 5.4845 -5.9686255 -6.1713877 3.2373877 4.313558 -5.1461687 -1.8255212 -1.4279795 8.023605 5.747494 -3.2945926 2.3559122 -2.427421 -7.837923 -0.714785 -6.806686 3.7780426 -7.9192114 -4.821733 -0.74049616 -0.6720382 2.3859808 -0.9113265 2.6920395 -3.6556578 -2.472526 12.797834 9.613741 -2.8328469 0.07664275 6.009298 0.60997397 -5.018634 -14.79464 -6.0494313 -1.0923212 6.1573906 2.4220924 -6.086391 -7.9386005 1.3320683 11.98437 3.8871017 4.3411255 0.39037502 16.983562 4.5037484 -3.500887 -13.214724 6.3333898 -3.1663415 -0.44722202 10.029167	Azadiradione is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by oxo groups at positions 3 and 16, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antimycobacterial and anti-inflammatory activities. It has a role as a plant metabolite, an antimycobacterial drug and an anti-inflammatory agent. It is a limonoid, a tetracyclic triterpenoid, an acetate ester, a cyclic terpene ketone and a member of furans.
56927831	0.80074644 0.88193685 2.168422 -3.384974 -2.3434417 -4.708249 -0.12804303 2.0551481 -1.3619674 1.8236377 3.4568696 -3.035979 -0.29505756 -2.1209898 -2.106606 -3.1593409 -2.6299057 0.20859951 -1.8620553 0.57409644 -5.2490797 -3.8223495 -3.3709671 -3.7074745 -0.5547311 2.583015 1.8668141 1.2781112 -0.5248603 -3.6416855 -2.0443466 -4.9758115 0.30915493 2.6646144 2.3956573 1.2298675 -0.0749038 2.4174552 0.7134095 5.7355866 -2.3737552 -3.5577428 0.09705594 0.0772109 -2.689946 2.3709354 0.23432358 0.70796597 -2.7446418 1.5461559 5.0783377 -0.012065068 2.3771393 2.953559 2.4150612 -0.09261057 2.0992208 -1.3087795 -1.5896358 0.537142 0.87753046 -1.3937231 0.7095733 0.93256456 -1.5219356 1.6488667 1.7958121 -0.74419093 1.7051586 -1.0029807 1.5089607 2.3168983 -3.1344614 -1.3454472 -3.5823462 -0.6623776 -2.1670332 -0.856439 -0.65554523 2.162262 -2.032477 -3.8611534 -1.1845937 0.81431 1.2663321 -2.084063 0.14445697 4.2749095 -0.9272687 2.3525918 -0.56582946 1.5763106 -1.1395378 0.6619745 -2.7619965 1.7025478 1.0299337 -0.43904933 -1.4541283 -0.7503411 1.6452506 -0.028677233 -2.3492665 -2.45288 -2.5137768 -0.8579347 -0.56489044 -1.442569 0.22362757 1.6460296 -1.7597733 -1.2557505 -2.0285823 0.7082052 2.1232984 -0.14280598 1.7452087 -0.8252623 2.2854705 1.4414929 4.1063232 -1.4868399 -2.5734267 -1.5046146 -0.63202333 -2.4747596 3.2068663 4.3461943 0.051666625 -0.51133794 3.2742743 -0.5217897 -2.4741883 0.464081 1.4881431 0.6664733 1.318012 -1.277371 5.854412 -1.1629031 -0.6828014 -0.45920008 1.5877961 4.5781584 4.186716 -3.1262548 0.62102455 2.3601484 0.08523812 0.83478653 -0.13907477 1.2817516 -4.6546087 -1.5918351 1.1552411 -0.061517816 4.0172157 1.1502653 1.9003059 0.6475264 -4.4691577 1.9682196 -0.28583914 -3.3980582 1.0153736 -5.1082425 2.9115994 1.403616 -3.5510201 2.7144737 0.36419177 2.0608342 0.13030364 -0.53126884 1.1667407 -1.2822138 3.932455 2.3002048 -0.58854187 -5.2733207 4.0348 0.43748218 -2.5367053 1.2303971 0.8771902 -0.70479035 -2.805995 1.3638116 1.7103022 2.9773474 3.6791713 5.757805 -0.2795093 -0.79130065 -4.6400013 1.2718893 1.044462 1.6909777 0.723821 -0.80983394 -4.1425247 0.11372654 1.4434327 3.4309177 -0.7764347 -1.1634978 2.0561922 1.0251424 1.9299406 2.6359255 -1.3052711 -0.27568725 -0.76027524 -0.70318615 2.344149 -0.85705847 -3.4784586 -1.5935986 1.7777406 0.9279594 0.75731385 1.5874115 -2.0392196 1.8235028 -4.9472556 -1.0896046 -0.10278272 0.10646495 -3.0463107 1.8183349 -0.6970414 2.1877458 -2.8424923 -1.0469136 2.8254285 -0.84553176 3.222083 -1.09446 0.2043972 1.0205547 2.930501 0.054785103 -1.9210061 -1.3270029 1.9649351 -2.2629657 -0.87484 2.4119005 -3.061602 1.3097574 3.6035514 1.6476864 -0.40386137 2.580269 -0.93704987 0.12661111 2.84193 -3.7015934 1.666119 -0.9946588 1.8233598 -2.14106 1.8142933 -0.36208764 0.5575303 1.882401 1.1747545 0.17608562 4.434881 -1.2232808 -1.2935178 1.1740776 4.088825 4.1692324 3.47135 0.16711451 2.4107583 -0.04615122 -2.840661 -1.6167359 -1.7759414 -0.44030464 -2.5637033 -1.830543 3.9210286 -0.26515403 -0.3130117 -0.16988535 2.0313747 -0.00023078918 7.251848 1.490803 2.4117222 -2.610205 -0.8163738 -3.2541232 -0.93664724 0.30304623 4.8135633 1.0158129	Monosodium D-glutamate is an optically active form of monosodium glutamate having D-configuration. It contains a D-glutamate(1-). It is an enantiomer of a monosodium L-glutamate.
70678941	-14.464169 37.220394 20.525307 -3.1287491 3.917244 -102.90885 12.346806 -2.8128164 63.021915 22.177525 -2.7404504 -24.895163 -51.462795 35.9215 28.412992 -15.200967 28.486923 -45.530796 -125.144104 59.435345 -30.704807 -77.89656 -57.990215 -24.982502 -47.97002 12.047373 12.380134 32.462215 8.693628 -30.981375 12.840283 -9.519839 14.933315 45.602634 89.68107 -1.3270428 -26.768639 54.123226 11.287532 -0.25091305 -57.56672 21.343842 -11.273013 5.1189356 -15.059968 -1.0372533 -5.9159465 36.611 -4.532041 110.08765 37.350197 -16.986158 52.91584 7.119141 81.2007 1.5008535 -21.223083 51.210003 -20.807037 -10.590577 22.195873 -37.922546 3.981435 29.38735 -31.97031 -0.8694607 23.04397 21.561607 -3.02712 -40.188335 2.6155708 23.587688 -54.36556 24.305418 0.35119838 -34.955315 -90.43425 59.38336 -4.597873 13.906532 -50.558437 -36.46371 -27.630049 15.49195 29.675177 -12.104925 46.601864 13.460421 41.33043 -18.671024 -7.323882 -0.9976808 -2.5366964 17.486664 -10.381548 -26.915606 44.14003 15.405528 2.5390902 -19.809893 51.205196 -5.4054503 -71.09499 -2.333146 48.040752 23.075018 -6.1129255 5.0057697 8.12937 26.57409 -38.503384 33.817287 20.697933 -10.229858 76.45356 -49.636963 -22.469404 27.214802 54.214447 41.412 49.276203 18.79079 -59.281525 -18.981539 34.995144 -104.347755 85.86509 40.81283 -65.4683 41.735554 -0.53300023 20.352936 -65.00947 87.668625 110.75646 24.764393 26.853909 -18.61255 79.07168 72.19105 -44.26407 -1.3770547 18.65524 22.256495 114.44549 -38.958946 -40.0977 85.01453 -66.62966 11.676373 45.99282 22.81906 -48.96591 20.767303 -0.9531425 30.4417 95.61903 52.651318 102.761475 -22.883394 -96.12636 5.5669394 -45.39118 -1.6285998 31.172445 -13.281688 145.95996 40.67445 -57.871777 -1.0135252 42.350826 58.924343 41.982132 -12.152282 -17.26057 2.600345 66.41301 65.30535 -16.307196 -11.120581 -56.955044 12.879591 -50.993755 1.0013074 5.3699145 -20.072731 15.005278 -42.083893 18.583948 -5.2327175 33.37761 27.880758 13.083001 36.009903 5.54445 37.139 8.610552 4.1891026 11.373082 13.087161 5.103248 -8.019644 28.970943 71.74898 28.359398 -5.1380672 -13.677741 4.000585 -3.6365252 42.378 10.160997 -15.4496565 -40.67096 -22.207884 -27.919565 44.160168 -10.368138 1.1702449 24.22795 -31.535755 -12.5198345 -5.154859 -2.2939703 48.942463 -21.569859 -50.436684 -51.331375 16.686987 24.856747 26.253618 0.07064019 13.737076 15.1762 6.9062066 -12.373526 7.8851542 57.337513 -4.975646 -73.50423 -32.8427 -16.556284 -6.6328917 -1.9978898 -13.512949 44.03229 13.334715 9.109247 -38.139732 -13.359241 -12.139774 17.763086 17.063 -33.665768 30.234013 33.96039 44.49148 0.055477068 -77.03176 -33.498512 20.827173 -38.37083 -32.981396 13.186086 -7.6854935 11.404082 -22.000347 36.284832 29.672434 52.849667 -11.290219 5.8627024 1.8304962 6.8052998 4.5160427 79.99402 72.10577 -9.019444 -35.670685 38.574062 34.297558 2.393983 -16.185217 11.812187 3.02501 51.228428 -46.70788 -31.281174 -21.84033 63.918224 17.259293 25.10408 -31.085884 90.19535 -8.614237 23.700844 -77.07998 -14.140995 -20.720522 42.89895 19.420757	Alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
24883467	0.7299005 8.416943 -4.2795267 -3.7250998 -0.7001617 -10.261033 -9.326008 0.72622204 -4.0353827 1.8274863 7.8950877 -6.395313 -1.2527283 8.647122 2.8743782 -1.1787229 2.4268892 1.4512111 -8.98186 7.467451 -7.7363133 -0.7060854 -1.6902459 -6.674482 -1.4129988 -1.9976779 -1.9523461 8.913433 -3.4533873 -2.555213 -2.075611 -2.4308393 3.075573 6.477403 0.7871002 4.7825937 1.2629492 2.448717 -2.075969 -0.3563838 -4.3413897 0.5113138 4.4824414 -0.97645813 -2.60838 -2.7027252 9.109784 -8.061295 -2.7611535 1.1325257 5.742565 1.2763348 5.868616 2.4524617 -2.5412278 3.6602385 -3.5962622 -2.5773604 -6.308205 -2.887467 0.25708744 -1.0946094 -0.5238659 4.5190134 -4.186192 2.633711 -0.03944484 2.9125078 -0.98490334 2.9552355 1.0318658 5.7682242 -1.418986 -2.7112255 -2.5874953 -4.73393 -6.0781245 8.189783 9.971149 10.214365 1.2639537 -5.263679 -1.3522943 3.24571 -0.262153 -4.880145 -1.3619094 0.40067703 12.506935 -1.1769588 -2.6613498 -6.7390814 -4.286992 4.2088394 -2.2888114 5.9733014 -0.15884514 -0.5227728 -6.5058355 1.3965186 -0.87787414 -6.778266 -8.034163 -2.6869812 3.1410573 0.3293628 -3.6184983 -5.6367373 0.12894732 3.4511952 -5.4456434 -6.0179367 -2.7551858 -2.8049319 7.1607656 -3.2418811 2.9595816 2.584038 -1.1022922 6.651541 4.157964 -3.5545607 -6.4737964 -1.6511605 7.863494 -6.749003 9.5146675 3.9541662 1.1579692 3.3041327 4.884951 -0.8746347 -9.786717 5.9541216 7.2528763 1.7891663 2.1886685 -3.258364 2.02882 3.9298358 -4.603973 0.46453685 0.98916596 1.776782 9.593589 -5.991108 -4.9894385 6.2791314 -4.7563477 1.789696 7.000325 -6.0865145 -6.5802264 -0.06068626 -0.40431148 -0.50733334 5.0566406 -0.7132279 0.74353564 -5.9597707 -1.492611 -0.79433805 -9.281232 -2.221819 -0.4718768 -7.071543 13.101416 4.1556106 -4.194496 -3.5292983 -1.1679595 -0.15927705 8.024313 -0.01489098 2.786067 -2.9223685 4.6489735 4.0276065 -5.7570076 -1.0017061 6.9385962 3.5579493 -5.7296658 -2.6355174 5.7886796 0.59103566 -6.1794624 4.370669 -0.8312405 1.4881623 11.5513 1.9264892 3.919076 -2.732907 -6.504774 -3.9439647 6.544354 -1.8827436 -2.3943033 -1.1227514 3.5534892 -10.509289 6.8309255 4.7794847 3.7194421 3.9410641 1.10976 -0.8570213 6.676779 5.690421 -1.898585 5.0056095 1.0248253 3.1773129 5.6895185 1.6080581 -1.3000296 -1.1880893 -4.0470796 -1.3487691 5.574798 -8.750812 -5.7533946 -3.6113842 -6.2985215 -3.4064538 4.883697 -2.6836286 0.65555507 -1.7115306 4.4257226 8.838745 2.2051082 0.32630152 0.34992504 1.4486212 -1.6522878 1.5219791 -1.5363823 0.21788856 -0.048634082 -8.447563 -4.509079 1.6836047 -3.679786 -1.2312512 5.347314 1.4093839 -5.922014 0.8012136 2.7352614 8.044707 5.4216957 -2.1895552 -6.4161844 -0.8655506 3.945471 -3.0775428 2.7014747 -5.2071075 -1.2984971 -1.9316708 -3.4412804 4.29344 -6.031114 -4.298535 -2.413807 2.6941807 2.5473318 5.9141383 2.1915944 -3.1497133 1.6543965 10.960166 12.277641 -6.454359 3.2180717 1.8603557 -4.1630135 -3.2640707 -11.271289 -5.866047 -7.243134 7.3816023 5.725066 -4.4238787 5.411301 -1.0282753 4.28929 -1.2708791 6.416026 -0.48146844 7.9822593 -6.2598224 1.1647131 -6.3671002 -1.1806525 2.1051564 3.410514 3.5084972	Clopidogrel sulfate is an organoammonium sulfate salt and an azaheterocycle sulfate salt. It has a role as a P2Y12 receptor antagonist, a platelet aggregation inhibitor and an anticoagulant. It contains a clopidogrel.
118987345	0.9007466 3.004082 4.393458 -8.513668 -4.27364 -7.359128 -0.20601155 4.97751 -4.14736 5.883303 6.74421 -4.173229 2.3482149 -3.313434 -1.9421192 -6.2667236 1.6922796 -1.0415888 -7.185355 3.752492 -10.192953 -7.6070404 -6.625409 -10.295175 -4.40238 4.1769495 7.0046787 5.958014 -4.099803 -7.7354736 -3.1195698 -6.736693 0.8143184 8.791458 5.5143094 4.7119155 0.7417034 7.2633543 1.0807161 10.859093 -3.7769525 -6.364112 0.94334006 0.30584306 -7.903496 1.5503526 1.744299 1.0430251 -5.2229347 5.8714027 9.313943 1.5921172 5.5195274 5.721633 6.7646065 1.807576 4.5997286 0.91415244 -1.3836793 -1.8609453 1.53144 -4.018344 4.1484423 6.061548 -3.3212953 2.8619435 4.4147854 -0.31001663 3.0070095 -0.9158095 2.4295874 6.560797 -7.729902 0.5956432 -5.5566387 0.062388085 -6.0614414 -1.140906 0.21428406 4.621179 -7.5256696 -5.356151 -1.4334368 4.7609477 5.265128 -3.8441257 0.119087175 6.612014 2.5683465 2.2998276 -1.6377109 3.2284544 0.22606114 5.223916 -2.8862648 1.0158368 2.5010133 -1.1238903 -2.9281313 1.9556513 4.7609043 3.11622 -4.1240044 -3.8070354 -3.1718512 -1.9184638 -2.4878879 0.028110713 1.1379881 7.230587 -5.917798 -4.4209 -6.952334 0.4262344 -0.02833262 -1.4485623 0.22031334 0.6749877 3.4255066 5.381052 5.39971 -1.8369107 -4.1047115 -2.821696 1.5387352 -7.777482 8.312864 8.081832 -0.986465 4.137344 8.344153 -2.497163 -6.9612617 5.5431557 5.0530076 -1.0851889 -0.6139229 -1.1310841 14.318063 -0.11663381 -3.2007442 -2.2166262 4.825785 10.22449 10.660637 -10.914375 -1.1798952 7.1804023 -6.399813 2.0804129 0.8276024 -0.042324994 -7.3166623 2.3609486 0.33666834 -0.1624055 5.6961555 6.163067 7.7258377 -2.2956376 -9.888579 3.287673 -3.3880434 -7.368282 1.6324311 -7.26706 8.76051 5.6301503 -6.798708 2.9797027 -1.6380725 5.067473 0.589335 -1.1450188 1.6426111 -4.131479 12.247457 7.1962748 -5.515113 -9.637718 8.2770195 -1.2449932 -3.6045058 4.397556 4.8196607 0.657928 -6.1530128 1.4707412 3.6846008 5.473696 8.437865 9.730994 0.53209233 -3.611296 -4.5903993 3.9797952 3.3147452 2.0826077 3.6635773 -0.99104077 -6.9829435 -2.8106778 4.416905 6.5038958 -3.7532775 -3.6647894 3.3039534 1.1510546 4.2055063 3.8731573 0.4801813 1.9870659 0.37929142 -2.305338 4.784789 1.9378589 -8.674235 -1.3999207 5.0958643 2.8834279 2.2127762 5.7758737 -4.135501 4.42495 -12.187826 -0.30151135 -1.3526506 2.4588854 -5.8276362 4.086748 -0.7440105 3.4170685 -5.634624 -4.7912645 4.3933086 0.61903733 6.505622 -1.3730134 -0.7883884 0.6217277 6.674938 0.9781332 -0.2820458 -4.6105046 2.9588773 -2.6398919 -0.51438224 0.084971234 -6.755699 4.1999946 8.739346 5.5262423 1.3461747 4.5337844 -2.5622153 -0.8768243 8.607412 -6.9962444 1.6685518 -2.3397 2.3839986 -5.193185 -1.4342606 -3.277011 0.8172374 1.4638348 6.054395 2.8882222 10.44473 -3.5932233 -4.0201683 1.470627 6.155264 7.3530807 8.058423 -2.026524 0.3212486 2.5533047 -3.2970076 -3.3293602 -7.4623146 0.40622175 -5.944801 -0.28663176 8.225986 -0.45342317 -2.163597 0.35394004 6.492256 0.75310725 14.107006 0.87776697 7.5733757 -3.2460134 -0.9551085 -7.249939 0.95130736 3.215249 8.123263 2.3983145	S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione(1-) is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(1-hydroxy-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione.
5731061	-0.64499503 5.5350266 -2.0731616 -2.4764407 1.3534272 -2.9873028 -6.1084642 2.8624392 -2.3330624 4.438694 3.483276 -4.7507715 1.8795354 8.789272 3.1242044 -3.1949031 2.3320723 -0.17563446 -7.2443113 3.346301 -4.083488 -1.1754988 -3.8944683 -5.537483 -3.955296 -0.461262 -0.19243386 5.7456236 -1.451432 -3.2384183 -1.7182965 1.5981508 1.7323571 4.390208 2.8500667 3.298021 0.38765118 3.2563903 2.102286 -1.2455944 1.3276471 1.2695333 0.8704717 0.47676712 -2.8182895 -1.5702981 6.3086276 -2.6383913 0.06357047 1.5154214 5.6280994 -1.4817123 2.9217782 4.4546466 1.0370798 -1.5425637 -0.12262288 -2.9326258 -3.303725 -0.72385633 -2.026424 -1.5268052 0.17127344 4.6669765 -2.8890178 1.5152022 -2.573416 0.6363025 -1.5208495 2.8363693 0.6369816 2.0028756 -5.077608 -1.3876474 -2.2329824 0.9634552 -5.3126135 3.4995253 4.885567 4.415366 -0.9517097 -1.5242932 2.9393876 2.9161668 -2.2953475 0.8869822 1.9338219 -0.12862526 4.423684 -2.699809 -3.7899477 -2.478275 1.2640741 1.5811081 -0.19391963 -0.28275648 -0.1206799 -2.2504377 -2.717603 1.2539152 -0.6434258 -1.8199328 -4.3776393 -1.6989044 2.0713024 -0.10953385 1.012845 -0.59981215 0.055015475 4.663285 -1.9367208 -3.5197217 -6.1964865 -2.8141093 4.009488 -4.342322 3.2344997 1.5008899 3.9180028 6.4652014 2.6255114 -0.94304574 -6.3372135 -2.2638373 6.9803343 -4.3015194 8.048081 2.5135481 -0.20189391 2.7018952 4.81721 -0.52128685 -8.779651 3.8468297 7.967282 2.036995 -2.0495014 -3.473725 5.204825 6.74178 -3.055102 -2.0216503 0.10200206 7.158791 7.020257 -4.9198995 -1.865408 3.4021885 -8.636866 2.2917016 4.8403163 -1.1129199 -11.461532 2.1764526 -0.62363946 -2.7187588 2.1101956 2.7704525 2.2173593 -8.200186 -1.138686 1.312952 -5.3500824 -4.0527925 1.666245 -4.888388 6.8116355 4.3516603 -0.7199715 -0.8118541 -2.377479 -3.9446156 5.790266 -1.5465347 3.7177606 -2.8524969 4.724228 -0.08647153 -0.6582008 1.3980436 5.5460663 -1.635321 0.15228465 -1.9599048 6.145303 -1.2568007 -7.308688 2.6104052 -0.10514559 -1.5963852 9.279801 -0.48957643 -1.4535486 -4.7053843 -3.7668164 -0.7777092 0.513605 -1.852701 1.4222361 -1.7735469 1.5362704 -7.3255043 2.2438037 2.861688 -2.036718 1.8656473 1.2730577 -2.503843 7.4375305 1.8350534 -0.9350724 8.293142 3.3867097 4.7354493 5.8458533 4.5315666 -1.1371704 3.4818363 -1.0694404 -0.6404569 1.1133128 -7.6601396 -4.570926 -1.3032646 -9.572863 0.3587884 5.807617 -4.8429365 1.7442799 -2.9202192 -0.45713603 5.2298913 1.6644552 -4.6212006 -0.39562425 2.924525 0.97032243 -0.15532094 3.3334475 -0.4040718 3.1996758 -4.51584 -2.0487137 -2.2519453 -1.1639063 -1.96139 4.493117 0.039597116 -1.7037506 1.6024457 2.8293483 3.3299248 3.9887455 -1.0159544 -3.0782382 0.8469877 4.334296 -6.0957766 1.0750098 -5.292502 -0.6411155 -2.671432 -8.396185 2.1630275 -5.6989574 1.1944922 -0.41920638 1.1544194 2.5099285 3.0615282 -0.19308224 0.65643406 3.2767 7.688725 8.310531 -5.6030984 3.7847571 1.9584376 -0.42868787 -3.5529187 -4.961715 -5.3567305 -2.748688 4.3680253 1.6467528 -2.5660796 2.3603818 -1.3715831 3.4635367 -2.0654378 3.735669 2.1395035 4.6868324 -1.7460991 1.3859698 -3.0827465 1.892185 3.2886455 -0.08510212 1.3646554	Ribozinoindole-1 is a triazinoindole that is 5H-[1,2,4]triazino[5,6-b]indole which is substituted at position 3 by a (2-methylprop-2-en-1-yl)thio group. A potent inhibitor of midasin which is an essential protein for eukaryotic ribosome biogenesis. It is a triazinoindole and an organic sulfide.
121225510	2.4824219 10.326682 -2.9287484 -0.093844414 -0.9061984 -12.524877 -5.817538 4.828302 8.156928 6.3842545 3.8249562 -9.7844305 -4.056076 13.753543 2.49467 0.36075047 8.589717 -1.0436623 -21.878557 8.365485 -4.2601247 -10.534755 -9.967598 -4.7066593 -6.37944 -0.16443196 -0.73351014 10.027794 -1.1652621 -6.5785756 1.0718417 -0.3480513 5.156233 9.815264 12.645428 1.0583866 -3.1900358 4.5150642 -1.4842758 -4.874713 -6.0960355 4.230155 2.4307475 -1.4235106 -4.410313 -0.63087934 2.694607 3.1679556 1.2329528 9.6126585 6.1922235 -6.3213277 6.799183 3.6746435 4.2259912 -0.9824323 -4.755237 -0.9485448 -5.5547104 -4.3253093 3.3311741 -2.9028068 0.041424453 7.900492 -4.9044385 -3.9478576 2.0428023 7.9495344 -1.1079842 -2.4820535 1.0433851 3.1081347 -7.3468294 0.76481146 0.96406305 -5.2831354 -10.148603 12.247397 6.2316422 5.408122 -3.0896559 -8.94932 1.4308689 6.0612297 -0.4434506 -2.037856 8.662425 -0.11050703 10.280898 -8.700068 -0.9914003 -1.4488151 1.1044352 0.48255602 -4.6704097 2.7483826 4.7821217 0.25844026 -2.191842 -3.635148 2.3399806 -4.6374288 -14.02558 -0.94306856 11.730657 2.8365936 2.2407331 -2.2675538 -0.7518747 6.834847 -6.7180405 -0.11591178 1.6416389 -4.3267837 15.753738 -8.340428 -1.7392741 -0.119215176 10.771667 8.087594 7.946035 -1.035482 -15.617308 -2.7970684 9.718888 -13.552324 15.898041 5.3342404 -6.0826483 10.283941 3.1442993 2.6132054 -14.07962 11.1581135 20.060787 3.4424715 8.424658 0.7483009 9.850893 14.644163 -2.3262746 -2.8864496 1.9318259 6.5264554 17.075674 -2.230133 -8.33702 16.059351 -12.521355 2.3598528 9.599567 1.6678367 -18.719547 -0.9263737 -2.407928 2.5406885 16.557371 9.700764 9.851127 -7.518994 -10.831235 -2.0205908 -14.70655 -3.4640472 1.7275884 -7.199035 23.5679 7.845622 -8.538801 -5.121363 2.1330929 2.7537162 10.082003 -5.4569964 -0.25791377 -1.1863637 9.304168 8.53965 2.1059167 7.316555 -3.8211668 0.3134718 -6.4154043 -3.2677014 6.32987 -6.067236 0.67041063 -3.5142903 3.2262194 -1.8629043 10.325402 3.6558366 0.3512041 1.2454144 -5.143911 8.087067 0.7209273 -3.6878326 -0.34726432 2.4055407 3.4807699 -6.3785167 5.557078 9.865847 5.853416 1.7847676 1.1054384 -8.114811 4.484534 5.984759 3.6830611 5.193117 -3.0479965 2.3647695 -0.06947222 6.495586 2.9403076 3.1087875 -1.2724063 -6.8095717 0.68146425 -13.399215 -3.3309102 4.1182485 -9.007181 -9.488511 -3.4732125 -6.3284826 3.0524495 -4.456592 3.114495 4.4109526 4.08623 1.957957 -3.7512846 1.3298941 8.692041 -0.12520622 -2.9823332 -6.469072 -1.1547762 -9.533103 -6.5018177 1.3930318 3.3480425 -1.338074 3.363364 -1.8291917 -1.2256373 -1.3844554 7.277544 6.190643 -1.4033611 2.15481 2.9214933 7.8708806 2.77954 -14.793963 -5.4624467 -2.956169 -5.07503 -5.908108 -4.7517347 2.964573 -4.1326013 -3.4193213 3.3416462 2.422713 3.7604563 3.1445289 2.486212 2.3026934 1.963083 1.7718743 14.049246 4.238305 5.7892327 -4.2293806 0.6790495 0.30773595 -2.8754182 -6.6492457 -2.5378056 1.9130614 6.5631804 -11.949768 -5.453895 -2.713457 8.3698845 0.48111546 -0.4941173 -5.247767 18.048777 -2.4977162 2.3032606 -13.584845 2.4281824 -0.27308214 1.4522772 4.6817226	6'-amino-1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-5'-hydroxy-5-methyl-3,4-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly.
6508724	4.627457 8.114283 0.4254121 -5.510468 9.811858 -4.0828266 -9.677003 5.600809 -13.82487 9.113621 15.328844 -13.303612 5.8534994 10.411458 4.6362433 -8.361777 0.22110403 2.3980248 -12.373251 4.3919964 -5.8653903 -3.3296154 -1.6488109 -11.405038 -1.0596199 6.796596 -2.3709922 11.398601 -4.9082265 -14.024272 0.014229469 -5.837207 -2.5760338 4.493989 7.2327228 4.6193914 0.69852555 13.88483 0.921857 2.8396013 -4.520305 -5.2851305 0.8819877 -4.580557 -7.1031046 1.6191857 6.9657993 -5.2687354 0.46089068 -1.0895665 9.267181 -0.48999676 5.220648 4.552159 0.844221 -7.024338 -2.3811297 -5.4445186 -3.0868146 -2.3421326 -1.6171067 -5.6937428 0.37164274 10.001558 4.4444375 6.2169476 -4.668441 -6.736228 -1.7458154 -1.9078305 -1.3363848 -4.736793 -6.098839 3.1239498 -2.4494157 0.4576335 -5.5364337 8.392969 6.982908 5.5666924 1.9731661 -0.7281217 0.27916336 4.759774 -3.504791 0.8325206 2.9959216 -0.74478084 13.40061 -3.8828604 -0.1567537 -0.9347787 4.415339 -2.748588 0.16668078 1.3446125 2.0929062 0.80079204 -0.48241287 5.0728188 0.17832881 -1.0787351 -4.6187897 2.5348196 -7.8742514 6.8877616 4.695619 -5.3586354 3.912046 10.697571 -7.6166945 0.48583233 -13.40095 -8.776745 6.1814756 3.3690665 3.4467998 7.1474757 2.1257706 12.236859 12.885615 -2.7457783 -4.7072487 1.2040263 11.003157 -19.87746 11.426106 11.073668 4.375179 9.108437 12.304006 -6.142429 -10.473974 4.285943 8.397907 5.388952 1.7675589 -5.462043 9.037013 4.029134 -7.1809425 7.816575 4.189641 0.3082666 12.347188 -11.945405 -2.6243412 6.915382 -8.506401 3.5733545 8.048257 -6.669536 -16.107746 2.9518013 -5.80787 -0.5626647 1.2417028 4.3552585 13.669691 -6.998485 -3.4126115 3.8340237 -7.953204 -6.494311 11.981608 1.1547077 10.155505 11.191052 -4.4420753 5.2703967 7.223279 9.126912 3.454308 6.372209 0.28804103 -0.9206898 14.188389 2.052785 -14.155978 -7.8446198 5.772439 2.4096358 -9.817649 -7.226018 7.779273 -0.11362918 -12.391051 3.747486 -1.760888 2.056029 12.9536495 8.561815 -3.0964217 0.7307943 0.61789095 -1.9770833 4.8361664 3.820966 3.2427194 2.2538636 2.4511807 -11.617034 2.283689 2.3127382 4.549492 -1.0028107 1.8852155 -4.3654513 6.9201255 2.2785964 -6.8366003 7.0880356 10.711621 -3.6833267 4.414398 2.8604894 -4.2324996 1.3129144 3.6343238 -5.8328037 -0.20877916 -3.7992861 -10.964937 -0.9414021 -13.896655 -0.15878412 -0.770699 -3.5659356 3.0513594 -0.7485438 6.8608823 8.274727 1.0796595 -6.3116245 -0.007253021 1.0267297 2.4100168 -1.6653672 -4.89403 -0.22909918 -0.9637157 -6.1759276 0.90441996 -1.0120772 -0.058624886 1.6352184 7.0468016 -0.45545658 -7.223975 5.8377576 3.9044623 9.243641 6.0131807 0.61458117 -0.024946496 -3.2836642 6.9722323 -3.2681017 -6.746657 -12.534908 5.0916405 -4.120275 -10.111249 -3.7947845 2.6582737 3.2874143 0.8058019 -2.0238922 7.3121004 3.3185546 -0.9284081 -5.880646 6.0914955 8.556879 6.1499724 0.8627111 0.28380328 5.6917834 6.90706 -4.8602977 -7.5123367 -6.3485765 -5.69863 6.5708303 7.7943172 3.4636304 10.356874 -4.9713554 3.2630084 5.0452795 5.3633914 7.069072 7.640352 -3.1853924 8.537959 -9.715829 1.188198 5.705523 4.595894 5.3222885	FM 1-43 dye is an organic bromide salt, a quaternary ammonium salt, a tertiary amine and a pyridinium salt. It has a role as a fluorochrome. It contains a FM 1-43(2+).
11577870	-2.4617105 5.681872 -3.826673 -5.087649 0.55159503 -4.92653 -8.075095 2.2948337 -3.0969532 3.6433644 6.6422534 -6.907815 2.9314249 6.0993476 3.0851898 -2.902961 2.6310215 -0.6736543 -11.834921 5.6917763 -4.514425 -2.3986986 -0.7046038 -8.368778 -2.0203748 -0.8194592 0.19805181 8.737708 -3.3586397 -6.191312 -1.194215 -1.4387506 3.7397118 6.530018 0.0032396093 7.1245637 1.9905574 4.3475766 1.2831374 0.9284773 -2.4237514 3.4774392 -0.3195526 -4.446757 -3.557995 -5.3370724 7.4106693 -5.3367133 -1.3901137 5.2338843 7.3850627 -0.14473149 5.661227 4.4776917 3.5393686 -0.89428145 -2.599216 -5.3887253 -5.7318215 -1.3690308 0.12063132 -2.0920882 1.3957857 4.1960535 -2.82099 1.968377 0.36311242 1.9394869 -0.7985005 4.2761307 0.69374394 4.61634 -5.4693446 0.4025681 -3.4048252 -0.27586946 -6.7263584 4.6647267 6.81232 8.220949 -0.45077863 -5.116596 0.697017 1.1770152 -0.87138957 -1.7519627 0.82503724 0.7491497 8.501743 -1.6907103 -4.1139216 -3.3834314 1.4308184 4.2736015 1.4245075 1.5118656 1.5296717 -0.56438315 -3.77987 0.35743394 -0.18945324 -3.1522603 -6.4513 -3.3695803 2.947185 -0.10615197 1.5567191 -5.8013697 0.9530768 5.442704 -3.6622918 -4.3995633 -8.066361 -3.4789517 4.9238887 -3.6882453 5.746088 3.2385519 -1.2847899 5.2934403 3.6301184 -3.6314337 -3.5950828 -1.7622421 7.6407747 -7.275398 8.436589 5.0289826 1.4409134 5.61215 7.8076067 0.4389498 -8.986521 7.0217376 5.4712214 1.6129706 -3.2038634 -2.0919096 6.742342 5.9165597 -3.4980104 -1.5939465 -2.9589229 2.5549502 9.293199 -11.365496 -2.8865306 4.4198422 -10.268408 2.389271 7.136185 -3.5012739 -9.770372 2.7957988 -0.15235364 0.349613 5.739444 2.851855 3.5131602 -8.049934 -5.3749075 -2.4692366 -6.4147286 -4.0936217 5.419701 -4.736888 12.149158 6.444547 -5.8336253 -1.2821131 0.3393326 -0.08875841 6.954892 0.26335147 2.3673635 -4.9741416 7.360555 2.7833135 -5.4506283 -3.445357 8.07131 0.26213247 -2.7786758 -1.3761318 5.249305 1.3449838 -7.6586857 3.804789 -0.6100724 0.5555294 8.698029 -0.08134889 -0.82484007 -3.14195 -4.659616 -2.7660844 1.9333949 -1.3461274 0.13626513 -1.8502911 -0.8489986 -9.198016 2.2714074 4.7024693 -0.08843079 1.9005661 0.96052045 -0.8954403 7.8494883 3.0351179 -3.3166814 7.3292856 4.812223 1.10008 3.9723406 4.239881 -4.8560257 4.080829 0.09971532 -1.8517885 3.5153027 -7.9652143 -7.019127 -0.81441385 -9.223691 2.3722763 7.3012295 -3.1393256 0.63908356 -2.9298487 2.5487227 9.342934 -0.96648586 -5.4183073 -1.6690478 2.8706145 0.007223673 -0.14630497 -0.06079986 2.042269 2.9391432 -4.083178 -0.72869635 0.055103317 -2.0307012 -3.437546 6.0363398 -0.7565007 -4.278387 3.096397 2.1446724 5.069813 5.0167894 -2.2422018 -5.592506 -0.29194602 3.8192744 -3.8915186 1.2847275 -6.2008457 -0.56545454 -4.0000396 -6.536147 2.939495 -5.844642 -1.1003445 -3.1115923 3.7270236 1.3475565 3.559335 -0.6933979 -1.9645762 3.525199 8.34645 10.737498 -8.417774 2.638125 3.8881161 0.174342 0.5257655 -9.317394 -5.7549014 -5.221485 6.313917 5.139031 -1.8573248 6.0184364 -0.392802 4.0948806 -2.381053 4.241627 1.6357745 5.966182 -4.5615625 2.6954165 -4.683105 1.6505928 4.4980445 0.58475864 5.3284845	Pyribencarb is a carbamate ester that is the methyl ester of (2-chloro-5-{(1E)-N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamic acid. A fungicide having excellent activity against a wide range of plant pathogenic fungi, especially gray mould diseases caused by Botrytis cinerea. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a carbamate fungicide and a methyl (2-chloro-5-{N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamate.
52952216	3.233416 8.933639 -2.2962651 -3.186954 -5.928335 -10.659645 -8.713866 -0.7363359 2.808006 8.596748 8.309579 -6.0512795 -1.7561774 11.15679 4.700162 -2.8187673 13.902133 -1.8153579 -16.776836 4.8861437 -1.0451431 -15.283622 -6.3605924 -1.3433551 -6.6609 0.4702705 0.57267475 14.680432 -1.1852275 -9.014219 0.518891 -2.5414402 -0.6854397 8.363756 9.904029 1.9846449 -1.4953452 8.598255 -3.193826 -2.2074966 -3.9577525 7.442854 9.228501 -10.88112 -1.6616005 -8.91346 1.4827075 -1.5381457 -0.37327647 9.135873 10.213699 -5.9089985 9.342736 2.7463012 5.0077553 6.956835 -5.7336717 -0.2049517 -5.336793 -1.2103733 8.246356 -6.826729 -6.055331 13.752708 -3.7535186 -3.0769749 6.8061647 7.7840195 4.2514668 -1.9954914 -5.6839595 3.73887 -10.605285 1.3655808 3.013617 -4.2080245 -8.958697 13.420439 5.577818 9.880139 -0.7544712 -4.745953 0.5696826 7.082547 1.5513333 -4.5419374 3.0442889 -4.9743524 11.956687 -5.2054243 0.3934279 -1.6872166 0.33490753 1.4866219 -2.4340894 4.9181995 5.049692 5.4460187 -3.4544437 -6.704152 0.8619621 -13.894119 -10.963116 -2.766199 10.196388 6.0642653 -0.58597916 -13.7667055 -0.34347445 6.5359807 -6.878055 1.4112386 -4.708719 -4.06288 12.1313095 -4.892191 1.4806045 -2.083096 4.404346 8.483612 5.332426 0.13267145 -5.1670117 -2.8762038 11.982425 -18.372257 13.052958 3.1789746 -2.693352 11.421524 4.498927 0.94755274 -9.88709 8.8827505 14.598719 5.889507 2.9446063 1.7524538 9.194344 13.83905 -4.817962 -3.6066961 -4.2566895 3.3250878 10.932568 -10.511583 -5.767865 6.149752 -9.769637 -1.6453434 2.699303 -2.1997778 -16.418139 2.6087518 1.5433699 -0.7975879 8.604071 6.06309 9.029854 -10.631461 -9.267303 3.2726288 -3.429171 -6.268937 -1.5758706 0.71629953 17.958794 9.604205 -16.307463 -5.302674 3.3827066 9.747847 4.240476 2.1987514 -2.5392308 -5.36186 4.4875174 10.032379 -2.5618415 3.3258576 -1.2911276 2.4257498 -13.514579 -4.0179777 1.8885107 -2.6279225 -11.859595 5.616563 3.3757505 0.825887 6.600076 1.9705555 2.3691454 -2.1048234 3.1943274 -1.8054764 14.172705 0.06172812 0.65046716 4.225807 -2.3458982 -5.463403 3.5182593 13.48473 2.5723295 2.3369474 5.7677336 -0.25188243 6.301341 7.3353176 -0.26599696 2.1177523 -2.5350583 -11.910137 3.411348 2.1070273 -1.1748111 1.8303943 2.481942 0.09055908 4.383467 -10.224179 -5.9662027 1.8045249 -6.305956 -6.6099734 3.5462482 1.1640255 3.368035 1.7392533 6.9895473 8.577411 3.350462 -4.717032 -1.9862907 2.3610153 3.4210622 -1.1029534 -5.3941746 -10.371573 -1.5100447 1.3841436 -8.6542635 2.2847772 -3.9802892 -6.084073 -0.50790936 2.7904346 -5.5021067 -5.8664136 3.9728365 4.1993217 -5.2850347 -2.0121894 0.37354603 7.243968 3.7648847 -4.969836 0.46186852 -1.8547008 -6.593392 -3.5739198 -3.4700065 2.6087885 -6.122587 -2.8905048 -1.7629445 -0.37439364 1.8936819 -0.5952395 1.8924406 -4.705861 0.2471695 9.494982 9.518857 -1.2643687 0.32391217 5.0595574 0.7658818 -1.1938775 -15.463276 -4.7999973 -4.3167777 7.125791 4.2359805 -6.9021635 -4.8670616 -0.4771664 13.123696 1.8960882 4.54193 -1.3651289 18.189634 1.7811627 -2.5358467 -15.073334 5.740395 -2.625411 1.0734776 11.569359	6-acetylnimbandiol is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tetracyclic triterpenoid and a methyl ester.
91852943	-4.272178 5.888202 -0.5469224 -0.053720288 -0.5272824 -19.004831 0.8635782 0.864555 9.651112 4.6336246 2.1530616 -5.584168 -6.6219406 5.9259124 6.536327 -3.1601954 4.560919 -6.849094 -20.50932 10.92126 -6.663264 -14.659993 -7.5962243 -6.075417 -5.6897135 -0.31753173 3.028489 7.0428057 -2.1827168 -4.5425215 1.1386433 -2.2556636 3.2364035 10.108464 10.993372 3.9036698 -4.152618 8.601737 0.88389677 0.052212104 -7.8572607 5.1332536 0.7994562 0.7394104 -3.6089067 -1.4397414 2.2984653 2.849288 -2.8929389 17.939497 7.2810783 -0.6328209 10.529729 4.683794 10.505159 2.7789366 -6.5186796 7.821293 -2.9090476 -3.2319481 5.1931667 -7.6307735 -0.04174129 5.288681 -8.415153 1.6762251 5.769187 5.002781 0.16071647 -3.1750824 3.1261873 1.8132457 -8.209627 1.7002554 -1.2682031 -7.646558 -15.738805 11.166217 4.370429 6.041257 -5.9859996 -7.1587515 -3.7112896 2.9516962 4.858787 -3.8606896 2.3372045 2.9155865 9.017641 -2.4582827 -0.6379701 -0.2444901 -2.3453274 5.2773733 -1.7887167 -3.1136787 9.943259 -0.19770116 -2.4333045 -1.8606026 5.289214 -1.9096174 -13.696659 -0.45829043 8.16202 1.8793303 -3.8188834 -0.26669538 1.4047883 2.7733905 -9.479296 4.2591724 1.8606911 -2.2672224 11.416173 -6.88426 -2.049366 5.156925 6.901424 10.792719 8.402625 2.4273436 -10.1325445 -7.1971407 7.8704967 -13.586761 15.483984 6.3424 -9.783302 7.368613 1.9796491 4.367682 -11.330721 14.023644 17.122032 4.2614937 5.373629 -4.162878 14.831697 12.536968 -7.549491 -1.177972 0.9317975 3.6397789 20.228434 -8.645589 -7.373808 12.798157 -9.515256 0.77345735 8.251375 -0.4194404 -7.689475 2.228952 0.8765694 4.0646677 16.835825 6.3363957 14.510226 -3.6400867 -14.797882 0.90859586 -8.035342 1.1830853 4.900606 -3.6134577 23.642263 5.9061327 -12.179906 -2.336257 8.06043 9.851239 9.475012 -1.2523164 -2.9973264 0.8990122 13.489749 13.495123 -2.6784034 -1.1954463 -6.71583 2.7308447 -10.750928 0.13681327 1.9380069 -1.0622814 0.4544545 -3.9974337 4.742927 0.041780375 6.3024282 5.6277485 5.10507 6.593339 -0.7961603 3.012579 5.7558355 0.41065302 1.2497774 1.0213468 -2.9975913 -6.5240326 5.9972863 13.037787 3.2591996 0.96552837 0.3371442 0.22689298 2.379703 8.284683 0.060039774 -1.1458198 -5.4429717 -3.8271356 -1.1108379 5.996627 -2.8491404 -2.0602114 3.8144505 -5.251048 -3.204348 -0.46445882 -5.2284117 9.367401 -4.41863 -8.62642 -6.2348776 5.8627405 3.539719 4.188247 1.8407773 6.305534 2.0939224 1.4445752 -2.1247401 0.5256135 8.075548 -0.35761777 -12.706498 -5.728447 -2.278136 -2.1111543 -2.3136942 -0.71010673 5.4761963 -0.18819822 3.833512 -5.7885528 -3.8167896 -2.986508 4.006729 4.9458346 -4.746015 5.4647503 1.4109446 4.909068 2.2688093 -12.580665 -2.7857864 2.7093117 -4.1450377 -7.1193466 1.570603 -1.4868252 -1.2463 -4.933669 5.6539645 5.7167015 6.980196 -0.18726498 2.2530007 -0.8809112 0.7349167 6.9253063 13.200134 8.765952 -1.082655 -4.600221 6.857068 4.12999 -4.7816634 -1.6926682 2.2712722 4.611676 11.845124 -10.432434 -2.1419208 -2.5778904 12.008355 3.699929 7.490672 -8.506457 16.035667 -2.689344 2.166512 -14.557673 -0.6608298 -4.654292 9.326547 4.727039	Delta(4)-beta-D-GlcpA-(1->3)-D-GalpNAc4S is an oligsaccharide sulfate that is 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-threo-hex-4-enopyranosidurosyl derivative. It is a member of acetamides, an amino disaccharide, a monocarboxylic acid and an oligosaccharide sulfate.
91850575	-4.4775977 11.72855 5.4933066 -5.3040056 -1.6278896 -24.523983 -1.042137 0.27008715 8.964274 4.8854527 4.47392 -8.3012295 -10.2153635 5.358517 4.1937313 -2.6535723 3.7823741 -9.584685 -28.325607 12.562501 -10.075096 -18.306082 -11.823 -8.740613 -9.88676 3.531302 5.0495157 7.807642 0.19760278 -11.498993 4.0308533 -5.433385 0.9776522 11.281126 18.428583 4.740936 -5.9003267 12.650149 0.73120964 2.626359 -11.285057 2.7616115 -2.92352 -0.85783786 -5.605269 0.6156602 -0.92420477 10.175687 -2.3127835 24.248878 10.528645 -1.2304143 11.221735 3.1653955 17.537304 0.11163472 -0.14860216 12.242229 -4.5616646 -4.536356 4.2631364 -10.969755 7.019076 8.673145 -7.8793297 0.9354075 8.141921 2.6027668 -1.9407734 -5.283047 1.6274027 8.0495825 -13.339272 3.9110491 -3.9626415 -5.737796 -19.108397 10.850677 0.17767522 5.0631776 -12.92107 -9.275941 -4.985978 5.4360995 8.115176 -6.3033595 11.298272 5.693086 13.695455 -2.758399 -2.0336297 -2.46766 -0.34102592 4.977325 -0.15870401 -0.5932368 8.279943 4.1516175 -1.7669778 -1.9120755 12.224698 -0.0100195035 -15.156269 -4.3498 7.400462 -0.11322333 -5.418184 5.1371527 1.4071146 6.2675343 -8.962231 1.3933508 -0.8980289 -3.028197 16.00945 -10.817194 -6.7776823 8.362966 11.2055855 10.896928 10.267419 5.835885 -14.571167 -3.0621333 8.260145 -20.477198 19.382616 14.5336895 -12.961434 9.699344 2.8174834 7.7187753 -15.957427 18.48941 23.517859 2.0492384 2.196056 -3.8440444 23.762184 12.395068 -9.905672 -2.020552 3.856468 8.02701 26.441021 -15.312749 -7.2202144 18.469736 -14.277155 2.1826048 8.637923 3.9903588 -14.634446 6.5140085 1.6441575 5.535045 19.726238 13.166131 24.09967 -6.0325727 -21.44982 0.18124332 -9.984487 -4.720281 7.8339453 -1.9567363 30.931042 6.7925477 -11.907643 3.9124491 7.9529157 15.193606 9.285148 -4.1133924 -5.393499 0.12062462 21.18768 19.640509 -7.5223894 -9.585349 -10.322886 0.97267723 -13.146959 3.7570047 3.416866 -2.2984288 2.732987 -6.548421 6.506494 2.308562 9.224432 8.81503 3.049235 3.957103 2.053532 7.6670146 3.7041256 3.2135062 2.7766328 0.96696454 -0.67033917 -0.44269451 6.9427557 14.361861 6.57767 -1.8553088 -2.6395845 1.0241323 0.87955487 7.149599 4.791379 -3.7476647 -6.7023373 -3.2143402 -5.73127 11.56042 -4.714934 0.6408072 8.705805 -6.347275 -2.4999707 2.2492068 -1.7060142 11.559601 -8.505839 -7.9517555 -10.801906 6.221952 -0.37641796 9.197449 -0.21197335 3.593585 -0.63291043 0.16663796 1.3113681 -1.3564302 11.002223 0.23746257 -16.920801 -7.3683615 -1.0707717 -0.77924037 1.5707097 -5.290919 13.140837 3.0392525 -0.85397625 -7.389881 -3.7363763 1.5585259 6.7242227 5.4067693 -4.1014533 8.200865 6.002908 4.537029 2.8003 -15.146559 -6.4058113 4.7303777 -3.329155 -8.945013 2.1364982 -2.5065658 2.626787 -3.046805 8.000267 6.5295677 13.713591 -6.6556644 1.4630965 -0.070582725 -1.3319182 1.5700945 19.21359 17.873238 -3.1386132 -8.284146 8.242517 7.4254813 -1.1293917 -0.554398 3.5107317 2.2405403 16.44046 -8.650046 -6.593418 -1.7409344 15.493451 4.9387784 9.57705 -6.2510033 22.15527 -7.4919624 3.5762625 -19.422451 -5.458945 -2.2381017 11.3868265 5.821238	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalNAc-OH is a glycosyl alditol derivative consisting of N-acetyllactosamine and N-acetyl-D-galactosaminitol joined in sequence by a (1->6) glycosidic bond. It is a glycosyl alditol derivative, a glycoside and a member of acetamides. It derives from a N-acetyl-D-galactosaminitol and a N-acetyllactosamine.
91848774	-5.133362 7.534025 3.8364208 -1.0784256 0.66643536 -24.481882 3.4105034 -1.2905905 14.636562 5.8588123 -0.26936635 -5.638447 -11.311356 6.396083 5.956739 -2.218147 6.8716507 -11.836784 -29.142382 13.354591 -7.4131002 -21.268974 -14.007052 -6.198353 -10.559843 2.8328547 3.9914443 7.761521 2.2984498 -9.268559 3.2882917 -2.698746 3.798932 11.38882 20.38274 1.5627041 -6.2066326 12.728291 3.4751456 0.93226635 -12.816804 6.3261623 -1.8321171 1.0998803 -4.4659076 -0.9361621 -0.8721296 8.141764 -1.2617815 26.405794 9.536414 -3.7607028 12.989429 2.1028795 20.379892 0.39574522 -4.6479897 13.24732 -4.005087 -2.4560182 6.646803 -8.699333 2.6651554 6.643341 -8.949763 1.3872167 6.840312 5.173245 -0.6062203 -9.256445 1.5836358 5.5590634 -15.918647 5.0309973 -0.4641075 -8.136417 -22.515125 12.951859 -0.13802803 3.5494509 -14.570392 -9.502837 -7.3670883 4.5345397 7.5768485 -4.285001 10.684147 2.5611854 10.554415 -3.893043 -2.968852 0.44283992 0.13168015 6.6250987 -3.326817 -4.2689204 11.849802 3.1143684 0.57134557 -5.100363 12.517616 -1.7895625 -17.22983 -1.0462453 11.489663 4.316517 -3.0736234 0.62558097 1.7572235 7.7756777 -10.490589 6.9279675 3.0092118 -1.936221 17.762896 -12.256903 -4.0079455 7.937044 12.569398 9.76214 10.611275 3.7994857 -12.642931 -5.252686 9.095725 -24.01379 21.812351 10.655694 -15.801583 11.282049 0.34856135 6.8441453 -17.683502 21.69162 26.1752 4.653022 5.367838 -4.3910317 21.622158 17.648317 -8.711044 -0.8452543 3.3423471 5.9571548 26.91783 -10.653865 -9.483578 20.702354 -16.081308 1.6380756 9.819437 4.8900266 -12.812774 6.424426 0.6512736 5.3769293 22.72818 11.764593 25.155619 -6.6268773 -23.945461 1.5523949 -11.51309 -1.3353034 7.2693305 -3.5855553 33.58266 11.181848 -15.066868 0.080266014 10.721078 14.841996 10.194668 -1.2078006 -3.898058 -0.071256414 17.666183 17.514732 -4.703267 -3.1556835 -12.701946 2.211509 -12.868365 0.8636312 1.2956055 -4.334737 1.8803232 -9.038652 4.105013 -0.8714063 9.46164 6.630891 4.259363 7.328735 2.0135047 8.090927 2.7342873 1.8105036 3.2753491 2.7564526 -0.50321704 -2.668211 6.5540447 16.956707 5.295389 -1.0582861 -1.4932034 0.7996197 -0.37785175 8.835125 2.810757 -3.4888735 -8.438732 -4.276492 -6.051102 11.355976 -3.146423 0.00023750961 5.8595862 -6.451584 -1.9094206 0.7162114 -2.4867435 11.827965 -5.5581107 -11.029668 -12.030315 4.579763 4.4703097 6.6166463 -0.4091518 2.820309 1.958529 1.1205618 -2.8477259 2.191882 12.063017 -1.1803275 -17.23334 -8.223214 -3.4916666 -0.7571883 -1.317591 -3.8183088 10.302756 2.4838924 2.7574935 -8.792822 -3.6438098 -3.3998547 5.0016627 4.6668224 -7.2747416 8.322391 6.822509 10.501413 0.96533936 -17.437338 -7.24196 4.8721952 -8.380014 -7.2362556 1.8241696 -2.061927 2.221921 -3.9420717 8.587731 7.482526 13.269932 -3.0736752 1.0320522 -0.17266937 2.6896963 1.9641335 17.748173 16.417902 -2.9174473 -7.9299765 9.493308 8.814862 -1.4288242 -2.6324663 4.213813 1.327251 11.738479 -11.168976 -6.871773 -4.6222777 14.990465 4.2665334 7.8000145 -9.090472 22.028753 -3.0892506 4.4806175 -20.0736 -3.712202 -4.4908504 10.216394 5.300523	Beta-D-GlcpNAc-(1->4)-[beta-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.
9543124	-1.9227927 3.8968067 -4.810292 -2.33434 0.6332115 -9.248173 -7.2989125 3.3618202 -5.5227723 6.25985 7.3833194 -8.682259 0.54460055 5.0971155 4.6598773 -2.8162827 0.80820507 -0.5352006 -10.748187 4.2015624 -7.225113 -1.9769242 0.30253768 -6.5323396 1.5463365 -2.4056644 -0.6187955 5.924147 -5.5099425 -6.757747 -4.396936 -1.622133 1.5214987 4.001434 -2.4969177 5.0727243 0.44714814 2.7025576 0.5050817 1.9769182 -3.4054322 2.8782787 1.2497905 -0.21963798 -2.7594845 -2.0787368 9.369826 -5.8828716 -6.1609435 3.5147126 7.9558463 2.428371 4.402114 4.59688 0.557824 -0.25013745 -6.9339943 -4.2515254 -5.252286 0.4312474 3.7520728 -0.82774544 -1.6451011 -1.9333409 -3.5197325 3.7071574 1.5624387 1.5706584 -1.2542597 2.7724085 2.8673651 -1.1444144 -2.5110266 1.0561985 -4.086169 -3.9959304 -6.286022 3.1131372 8.90204 8.855162 2.8217552 -7.7414246 -1.5505197 1.3712931 -2.9044728 -1.788461 -0.8764636 1.9921709 5.571937 -0.01096876 -0.2010947 -4.922643 -4.6140122 2.4136004 0.5559901 1.935651 5.9369226 -4.482182 -6.7303343 1.2890111 -5.443565 -1.4000335 -7.000293 -1.2291766 5.172903 -0.87007564 -0.2424653 -6.1327834 2.3331332 2.6169603 -8.406327 -0.6536804 -4.0470247 -3.5455651 6.8505735 -1.2123412 6.3389893 0.47538692 -1.036692 6.8267875 3.0046225 -4.2186136 -5.0107756 -5.835475 8.200611 -2.1602857 4.438867 6.17028 2.6710143 3.4964824 4.8766284 0.34743142 -5.2722864 2.9181113 1.3856984 0.2551544 -0.53436077 -8.623219 1.4769468 3.8740041 -3.6310146 -1.2426301 0.5219585 1.2451034 12.264199 -3.2767901 -3.138111 3.7383072 -5.0050583 -0.26124847 9.276993 -7.373942 -5.846381 -2.1422784 -0.18437761 -0.6256047 3.4777124 -0.8955313 0.39728612 -3.150273 -0.7093188 -1.0862527 -4.731081 0.49413705 6.9642177 -4.537515 9.420228 2.5345051 -5.7479525 -4.5286026 2.9907675 -0.81417876 6.7666864 0.0692103 3.1810791 -1.2202927 7.631077 1.7688069 -4.966987 -1.6967663 7.5871778 3.2423773 -4.9500136 -2.264802 1.8626388 2.3865454 -7.201245 3.396975 -0.2866565 -0.3708341 10.109572 0.011566114 1.7508494 -0.08014169 -8.370182 -3.104587 4.730289 1.2292929 -1.2849368 -3.8067613 -3.2411332 -14.399801 2.5722704 5.3991823 3.331053 2.9813418 2.2741055 -1.6081762 9.671066 5.2606325 -5.551671 8.286947 2.25281 3.1006389 5.341389 2.1243913 -2.3750916 2.0216427 -1.3530552 -4.241005 0.12316015 -9.8668995 -7.333097 -2.096701 -6.3208365 0.17096902 8.726473 -1.9358321 2.555549 -2.8310206 2.3701823 11.047429 0.21024579 -0.808083 -2.648594 1.599651 -2.745968 -0.8970205 0.53290594 -1.5531163 2.53634 -6.7112465 -2.571073 1.214775 -2.636369 -3.328958 8.004764 -0.55296403 -3.0445902 3.8093553 0.7757889 6.86971 4.5490894 -0.56482023 -7.470094 1.1585003 2.4737966 -3.6676223 1.6682265 -5.8986177 1.3861068 -4.0061245 -2.9968848 3.235968 -7.217705 -1.9168485 -3.6788087 4.186653 0.1572013 5.374535 1.0299681 -1.4303548 1.7216753 12.122592 10.293849 -6.2564044 4.9647865 5.367498 2.6957915 0.3035327 -8.068242 -9.3382435 -4.322741 6.4754686 7.281603 -5.3393545 8.206972 -1.6531335 4.082436 0.32911772 4.6903424 -0.0832732 7.477907 -2.5558722 1.9143485 -3.3218915 1.02172 2.8017247 4.643321 4.6217055	4-carboxylato-4'-sulfonatoazobenzene is a benzenesulfonate resulting from the deprotonation of both the carboxy group and the sulfo group of 4-carboxy-4'-sulfoazobenzene; the major species at pH 7.3. It is a member of benzenesulfonates, a monocarboxylic acid anion and a member of azobenzenes. It is a conjugate base of a 4-carboxy-4'-sulfoazobenzene.
70698396	4.9203234 9.709322 3.406638 -14.720821 7.0606375 -12.990009 -4.1701484 11.934543 -9.74136 6.0560746 13.311388 -19.652946 0.81039643 -0.3221101 -2.6541302 -9.259174 -6.666108 7.275797 -22.678698 1.1690781 -14.801349 -12.615823 -3.3993785 -24.032742 -8.996894 16.895617 1.0678344 18.397158 -11.844485 -14.727112 2.186157 -11.224748 -3.5068252 12.652298 15.6933565 13.692437 -10.180239 29.336296 -6.953043 13.973736 -6.721341 -17.059862 -4.0817003 -5.883165 -22.610682 0.7390631 -1.0568651 4.9687653 -0.7272334 11.254612 16.822403 4.491312 13.4823265 8.5327425 13.610098 -14.811881 5.149631 -1.4707171 -2.028338 -9.306577 -2.6651914 -23.041147 8.490436 24.770172 9.536964 2.7214415 1.6976557 -2.925148 5.260343 -5.2903748 -1.5750272 0.7852851 -12.207004 11.902621 -4.3763604 2.5299556 -7.536683 10.256325 3.034283 7.0879445 -13.977802 -3.7099254 -0.30480105 12.824854 3.9363148 -3.7702587 11.347701 8.037545 26.472036 -8.658979 0.5786053 10.30821 11.348084 -3.4077559 -0.60046583 3.125612 5.3512473 1.0551054 9.165291 16.506638 12.024186 10.835214 -8.730701 -2.13934 -17.538145 6.1422844 0.7133891 1.7506166 8.130388 20.684437 -13.437097 6.045795 -19.047663 -2.6447916 7.6799903 1.4487158 -3.413102 7.754329 11.478559 19.13256 23.64644 8.121232 -18.607841 1.548817 7.0105143 -33.42781 19.205456 26.268427 1.6990179 13.685168 23.785065 -12.673232 -10.548343 9.531334 13.748539 -4.396265 9.032033 4.893518 30.322422 -1.9954389 -13.929209 2.1387823 1.3749156 11.167926 25.168474 -30.55724 -6.81269 23.459286 -17.649504 2.029315 8.124951 -0.8499783 -19.220818 6.7126226 -10.014978 7.800247 10.550836 22.271013 29.910677 -2.2127187 -17.700897 6.8283086 -14.368857 -16.485435 16.409843 0.747395 12.9521675 17.998135 -9.323029 14.509866 10.039978 22.578709 -1.1264423 1.3795567 -6.0181684 -3.7062783 32.384 13.449299 -24.49377 -29.880667 2.828206 3.8106496 -10.723932 -0.48958465 15.357238 9.267212 -5.61282 3.300025 10.049187 18.995146 9.4098625 27.4369 -6.043291 -4.59578 -0.94349265 1.504307 0.5931506 14.308532 8.10518 2.2957144 -14.550974 -2.243824 7.6362543 7.528366 6.8295145 -12.302011 1.3788707 0.49970692 3.3893073 2.9047675 -5.9590235 -4.542707 5.941698 -14.830924 -3.9585075 2.2189698 -13.460933 1.8241074 19.383917 -6.931165 -7.1424265 9.838975 -9.506062 6.7556314 -34.336895 -0.065865874 -10.920424 0.7722301 -12.156946 15.957259 1.6842763 6.632342 -12.779267 -9.693582 5.833423 -1.439114 21.44021 0.49547747 -9.832018 1.7076168 -1.8673395 -3.9509115 8.257726 -7.6653233 11.459596 6.894023 2.6306047 -5.058887 -6.606877 13.3149185 10.313811 2.3431358 1.1164324 6.157335 1.1639051 -5.0759993 10.486022 -14.277981 -12.814811 -7.2559037 6.2261195 -10.993771 -1.8442255 -9.255973 15.352526 0.58494985 2.5242207 -11.774334 15.932432 -7.842089 -9.550533 -7.004932 3.4471107 2.8292763 8.141476 21.460825 -6.595346 -10.283003 12.645377 -8.265606 -7.614203 -3.832879 -7.6611567 -2.1572995 19.810854 5.8813424 3.0415676 -0.3493017 12.669457 8.838247 19.145512 6.4132996 13.745785 -6.4432015 7.194945 -17.907621 3.4444408 4.3315024 9.722452 11.832929	N-docosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
132274132	-1.1652473 28.302048 12.15591 -21.115162 1.3391451 -60.68657 -4.2410674 6.7756987 13.788679 11.24227 11.5808525 -24.923353 -18.521633 8.186441 7.7623706 -16.912582 11.84653 -16.892132 -65.02224 34.308083 -26.776949 -33.87127 -30.925123 -25.920872 -28.25767 5.954253 14.185848 25.08188 -6.9277005 -26.130817 5.1772494 -10.166505 4.3950157 30.348265 42.864666 6.738037 -9.482002 30.856539 5.084615 14.423114 -31.229654 8.119319 -6.0141478 2.088472 -24.641008 -4.342188 1.584956 14.563039 -8.0416975 54.87901 27.90177 -1.2347807 19.266384 7.907608 38.801918 -0.6219881 0.045362294 19.571693 -13.607838 -7.5944266 7.325792 -20.811848 12.183852 19.641937 -23.051891 9.497978 16.723682 12.439107 0.25315693 -11.813111 1.4934956 23.41588 -33.042263 12.085971 -8.155814 -12.729378 -44.78615 25.442345 -0.9585666 24.358807 -35.78472 -25.968094 -17.198273 18.481108 21.460388 -13.800862 19.745207 15.553554 32.46894 -8.898207 -4.6052437 -2.7442236 -6.6624355 16.492023 -6.0869513 -8.89648 16.748158 1.4668097 -11.029821 -1.4048764 23.652634 0.8181781 -38.16808 -11.017404 20.447317 2.2727199 -4.925609 -3.196358 0.75909114 24.768133 -26.568327 2.204888 -3.748571 0.49733478 39.675373 -25.34338 -5.918076 19.063187 26.072432 27.795643 26.439363 4.0217276 -34.949203 -8.7327175 24.750761 -61.55517 55.167633 37.27381 -23.00965 23.062971 21.950155 6.6732254 -39.23951 52.176193 56.712036 7.030367 6.2856684 -9.47664 49.76383 28.782635 -21.104458 -7.5597396 13.501117 20.52857 66.716415 -35.490433 -19.78629 47.408527 -40.936234 5.831393 28.563805 6.668725 -25.26239 9.473664 -5.5501375 15.025967 47.388447 28.536474 54.357635 -18.388628 -57.36018 -0.85853666 -27.490887 -14.724398 18.953026 -20.661556 86.48121 22.538082 -30.292925 -0.123613745 8.578119 30.506826 24.761305 -6.5466247 -6.4134088 -7.1557016 47.85606 43.228123 -29.485914 -28.741493 -7.3017316 3.2684028 -30.287762 7.982093 15.729439 -1.3322464 0.75644755 -13.0934515 11.976335 9.161626 33.052414 22.475542 9.84709 4.505609 -7.9025784 16.60344 11.225935 6.5510855 8.482964 3.367038 -6.8074274 -16.596977 16.175676 40.854843 12.214781 -7.026419 3.6350787 9.185947 6.3035865 30.426846 6.579412 -6.0618625 -15.300215 -13.284257 -5.3109965 26.808811 -18.304825 -0.2493974 15.771617 -11.367774 0.29688454 -1.6134564 -10.624846 21.01202 -27.009342 -16.189716 -22.642015 6.3597074 -3.6230028 18.728765 0.36962214 10.173435 -7.718659 -3.448775 0.756044 10.750834 33.9665 -1.2498374 -31.998297 -10.292105 3.9357398 -5.6454077 -3.7325153 -8.447021 20.836205 -4.0031743 2.4784138 -16.437849 -14.842868 5.126168 22.608206 16.967556 -9.167878 16.262114 6.2935495 21.657488 15.542937 -40.50828 -7.845925 1.0365306 -13.892845 -25.523037 0.8456377 -2.7152622 6.6408877 -10.999119 17.04619 21.948578 30.798203 -8.354614 -3.6537952 2.5566473 7.933775 10.861388 50.88329 22.459452 -3.9590456 -12.775764 6.390507 10.942256 -9.785374 -10.249676 -2.8623896 7.0944266 33.744186 -19.32748 -7.870105 -8.069917 32.27418 0.14584213 26.368465 -14.093027 48.12386 -10.51824 10.442932 -41.194515 -4.172199 -7.6424246 23.567741 17.02344	Ara6-ANSSFAP is a glycopeptide consisting of the Ara6 epitope attached to an Ala-Asn-Ser-Ser-Phe-Ala-Pro-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It contains a beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group.
72204814	5.84314 12.787239 0.43673992 -7.1560802 -4.0869756 -8.087111 -8.767608 2.5745199 -11.814353 8.381794 13.617384 -6.909712 5.7471743 5.7274966 3.9522078 -5.013867 7.5136724 5.8131785 -17.203688 5.9280243 -2.489843 -4.9583235 -0.9512987 -9.168844 -8.460568 5.1187873 6.622592 13.778232 -5.9885793 -7.700923 -0.26211274 -4.8273597 -4.9759626 6.006013 16.59217 9.241537 1.1900514 5.6334405 -0.4665847 4.491889 2.1572113 -6.381957 -0.8874476 0.09303756 -8.604478 4.8293657 -0.7984908 1.4544908 -3.803359 2.251047 8.6568 6.847756 5.780202 5.9880314 0.31146133 -4.419956 -3.4952025 2.472583 2.6212559 -6.6694975 1.1554631 -8.9220295 -1.1288664 10.508484 2.2490811 0.7245656 4.4615836 0.34429437 5.417862 -11.473583 8.08587 0.14630166 -6.279534 0.32631955 -1.7871054 3.51419 -6.8123546 8.846984 4.4505324 4.7169156 -4.117885 1.5885261 3.3385038 12.197089 1.8906336 -2.6684778 -4.7469044 -2.5149395 11.395894 -7.174359 3.7904022 1.6874446 8.458479 -2.390937 -1.8637373 2.506822 -2.4143326 0.86347085 -1.8370595 2.5574925 5.783295 -1.0174673 -6.6370697 -3.3909829 -5.087833 6.437178 -4.465008 3.2753649 4.1101494 5.6925693 -6.218923 -1.7968814 -13.328809 -6.9627438 -1.5841018 1.0043576 -10.406334 9.540041 5.8104115 11.046506 13.493991 -0.6322746 5.1144633 3.2525277 10.278171 -18.901384 10.749492 13.532408 -7.0061584 8.434929 9.88518 -5.366698 -4.8822536 1.5680677 8.945921 -7.700704 2.2424219 -0.28936893 13.432333 3.8851106 -1.2350762 0.73162824 4.589511 6.294492 8.932443 -16.446617 -4.6457114 8.216559 -7.459523 -2.870704 -2.8449488 -4.1107454 -12.045453 4.577049 0.39597142 -2.0500278 -2.0607035 10.196666 14.370676 -3.1244671 -10.671816 9.498242 1.5913287 -5.305028 9.744766 1.3010765 3.6622365 10.267096 -2.1970203 4.701912 -2.5467803 11.470924 -1.2244307 3.404903 -3.4350083 4.3572106 13.798253 3.8926697 -5.2720895 -4.972957 2.0702465 2.1244018 -10.040126 -1.1280743 7.134163 3.5895233 -6.635565 -3.0590014 3.6613693 6.9633846 4.1270804 11.882761 2.6691208 -4.932134 6.040046 7.7197657 9.501176 2.2698166 7.192668 2.2970586 3.8304882 3.5281522 0.8994622 -1.9806919 3.8310418 -4.2845 1.3991896 -8.126469 6.4811053 -4.2237234 -0.23725575 4.330373 8.865515 -8.339289 5.6010857 -4.08613 2.115197 -8.1798115 6.0428815 -4.237981 -2.6380558 9.698518 -4.74516 4.3065157 -15.286308 5.1740007 -9.534105 0.4750955 -3.953966 6.934527 5.368347 2.4917758 2.0971742 -4.850015 4.8574133 -3.9424686 6.088058 -5.429834 -9.015303 -11.541708 -5.515572 -2.2366686 1.9150562 -5.505477 0.9693149 6.908017 -5.6971936 -0.2997259 -5.600096 10.86106 9.429842 3.3952954 -0.10505858 3.4402118 3.9113386 -7.5666623 11.7111435 0.26953435 -10.196 -5.7505136 6.374676 -5.974717 -5.4486375 -4.838536 1.0771729 4.9854136 12.078483 -2.7152147 8.701501 -2.664377 -4.285835 -2.604381 -0.9535341 1.8247697 -0.47298044 13.370651 0.06175093 4.541748 7.124538 -5.267642 -9.201159 9.267966 -3.3754628 5.1520195 8.495019 7.359337 -0.40725255 -2.500515 9.090004 8.616797 5.1884227 2.0031126 4.784082 -2.7030566 1.1901191 -0.69131374 0.32670254 2.9199917 2.571941 1.2871692	Aspirin-triggered resolvin D5 is a member of the class of resolvins that is (5Z,8E,10Z,13Z,15Z,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 7 and 17 (the 7S,17R-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a diol and a hydroxy polyunsaturated fatty acid.
91856620	-3.512956 7.899103 3.4871492 -3.6094623 -2.8209035 -14.130793 -1.6593386 -0.29225564 3.82375 1.5331042 2.4053607 -6.396507 -7.141585 6.348142 1.4175127 0.7110199 1.8145243 -5.038096 -18.39858 7.573888 -7.2060523 -10.421137 -5.2522225 -4.7225733 -5.7242084 3.1948252 1.4933442 4.678382 0.6161682 -6.840283 2.9863057 -4.2122617 -1.2854917 6.1758204 12.089405 2.7403417 -4.0548377 7.402796 -2.2940438 1.1517296 -6.8559647 -0.41267765 -2.8041139 -1.7738248 -3.2982635 -0.14787886 -0.69093555 5.606718 -0.8841701 14.144058 6.1099377 -0.079950884 5.7650175 -0.096766695 8.552369 0.5998046 1.0881428 6.9222903 -2.8371572 -2.4720128 0.5632973 -7.2989054 4.771938 6.392171 -3.770031 -0.009809256 4.895606 2.4222188 -2.1539023 -3.4074779 0.32234105 5.6414123 -6.280648 2.4570968 -2.6945386 -2.4686227 -8.975279 7.0657763 -0.07254571 3.5395148 -7.664299 -4.421167 -1.4689264 3.2394414 4.3924727 -4.4019823 6.6164613 3.2863407 8.988632 -1.3530719 -1.4233923 -3.9640203 -0.80523604 1.5215774 1.3317046 2.3151 2.0549846 3.8868432 -1.1277395 -1.1016918 7.1510305 -0.5849972 -7.6345882 -3.6178691 4.7040935 -0.78262067 -3.5634253 5.6848464 -0.037376437 1.407701 -4.8431897 -1.1008766 -0.7932266 -2.1942005 8.641049 -6.0063553 -4.4124994 4.6443377 5.9455028 5.3657556 5.483052 4.1884794 -8.975539 -1.0819364 2.4470282 -9.957539 10.173726 8.613853 -8.71729 3.8442824 1.7101548 3.9388635 -7.766842 8.443193 13.555651 0.27642342 0.33163646 -1.8191307 13.236323 5.46446 -6.5962954 -0.67456007 2.0164824 3.887508 14.162305 -7.2441797 -3.8505893 9.151496 -7.245624 1.5456219 4.696394 1.9586785 -9.906281 4.014248 0.94423825 3.2505503 10.250668 6.5509167 12.31757 -4.41311 -9.902889 0.89704525 -3.8057384 -3.0904996 3.3454275 0.121050514 17.284704 2.654521 -3.9936965 3.4790392 3.810277 9.568208 3.9370213 -2.4237752 -4.0562468 1.3365946 10.491756 10.151118 -4.215622 -5.926029 -6.7716875 -0.96828365 -8.232489 2.6896377 2.2851748 -2.0995326 2.3951604 -2.743167 4.423967 1.9689391 5.0864625 5.7538304 1.1288632 1.1493298 2.272507 3.9100733 2.4426785 2.2581315 1.1069967 -0.44451067 1.3262913 2.2121754 5.1212997 7.1089816 5.519182 -0.8257144 -3.3519557 0.21262698 1.1353089 3.1164 4.809502 -2.4566023 -4.1491785 -0.60938585 -4.2563014 5.8243337 -2.219391 1.8123348 5.134951 -4.815052 -1.8755634 -0.68577325 1.1139594 6.622503 -5.482679 -4.4905624 -6.2095656 3.3209095 -0.7076842 4.7474437 1.5433882 2.1029463 0.004340306 1.6494716 1.0358754 -3.5535138 5.991455 1.1074616 -9.754025 -4.3122826 -2.3174205 -2.0714078 -0.0055409223 -2.6576576 9.656234 2.9861367 -2.4793406 -4.186831 -2.2905252 0.12272668 4.832918 3.1545205 -2.2454157 6.039035 4.2772665 1.0667942 1.6788052 -7.5581083 -3.6383624 5.003631 -2.4980872 -3.271632 1.5265551 -0.41295308 1.5774047 0.0813375 5.092694 1.316132 7.1630015 -3.4558322 1.7876313 -1.2518692 -4.155565 -1.1061938 11.436363 11.360868 -1.7342589 -5.778845 3.2764442 2.9461787 -0.9055527 -0.46415967 1.6069455 1.7394816 9.573464 -3.696592 -4.957268 -1.0992485 9.153362 3.3878524 3.0605493 -3.7689295 12.37671 -7.205443 0.078544796 -11.207072 -3.9343655 -1.9047455 5.09934 3.2986891	Alpha-L-Fucp-(1->3)-D-mannitol is a disaccharide that is D-mannitol in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucoside. It is an O-acyl carbohydrate and an alpha-L-fucoside. It derives from a D-mannitol.
45266587	9.045756 20.340271 7.3327217 -9.439451 4.7966866 -25.590363 -5.229727 16.545431 4.6737695 14.178676 18.895273 -13.123614 -0.568011 6.665431 5.339346 -12.614492 5.968265 -0.4009959 -31.354155 12.496593 -21.972115 -18.92271 -19.242725 -17.958918 -17.678265 8.458019 5.969089 18.931185 -9.006041 -16.982674 -2.81521 -4.205459 2.4438214 16.65855 20.870108 8.831973 4.7507534 19.624582 0.2539467 7.4039307 -13.55834 -1.534452 -3.5567338 -8.241774 -17.883604 2.7498698 7.91417 -0.7089813 -5.544398 6.5937395 24.161448 -0.98831487 14.505833 11.685315 18.970097 -5.659702 2.931496 -2.2894278 -9.317439 -11.904291 6.346818 -11.363537 8.216015 13.092878 -3.2281346 -0.077986985 8.769611 1.517063 7.0321765 -0.43420324 2.3564034 8.434898 -20.890976 6.1551523 -4.0649886 1.8948996 -20.155478 7.133747 6.637236 6.794003 -9.254268 -12.5568695 -2.0280325 7.896863 3.037534 -2.7078245 10.4588785 9.85013 15.213538 -8.734854 -4.5603657 0.4325074 6.6187625 3.5047297 -9.235189 0.1368123 15.361098 -2.2801297 4.6835003 3.4541447 10.566943 7.9398046 -11.355679 -2.4733696 -4.37076 -2.7165089 0.7985699 -3.93895 8.66823 21.61369 -18.867334 -4.8827896 -13.89795 -3.0770125 15.804524 0.39467698 -3.3040218 0.39391574 14.650329 13.988109 21.693373 -4.4259586 -23.334105 -1.1715689 12.272008 -25.545464 29.310635 17.662909 -2.6900096 21.140463 13.623694 -1.8278241 -18.095213 18.229223 24.925585 1.8180132 8.762502 -1.4450282 28.791443 15.7967615 -0.0068309307 -6.0157666 4.440401 17.960323 27.61273 -24.829514 -4.5602384 27.308594 -22.006449 2.121228 13.990499 1.6092792 -23.77959 0.64457154 -4.8531566 4.436748 17.791756 20.616415 23.800959 -11.043732 -16.28923 4.363939 -19.38923 -12.062282 10.624137 -13.840584 26.568275 13.24075 -19.568254 0.029417962 6.767837 13.002474 10.732949 -6.314923 1.4999912 -7.230603 24.372448 10.287908 1.2897326 -7.0232134 3.2736626 -0.79947025 -8.318514 -2.6405966 11.81792 0.2775549 -4.469981 -2.340366 3.2248278 1.0128224 15.740525 14.86241 2.6565597 -3.0073178 -8.541894 5.567774 4.683672 -3.195071 -2.3698583 -2.0921435 -10.655722 -10.385279 11.763321 18.664478 1.9651582 2.758745 3.7708054 -2.7608705 14.367329 13.170066 1.1642966 3.2626235 0.63837016 2.1609097 1.0292906 8.938474 -5.2549796 5.1594753 13.678251 0.44446552 -2.1703343 -6.2643943 -10.867944 8.395162 -18.40631 -9.880382 -3.5624456 0.0035250485 -0.08384471 -1.6260468 -1.6309373 13.697199 -6.467561 -7.6295843 2.422814 1.3416635 19.873615 -6.5120745 -2.4655757 -5.0219913 8.245767 -0.2494463 -2.0932417 -8.162883 13.137039 -1.0917491 2.83027 -4.7634907 -4.0654974 0.6445406 15.753513 7.881176 5.447856 0.5183225 -2.6931417 7.6357827 7.496219 -19.901958 -4.933504 -5.92576 0.3481527 -9.5609045 -2.6737099 -3.6981463 6.4821277 -2.7591157 6.571419 3.9303212 11.110408 -7.5239177 -1.3411427 6.7466483 16.670391 1.5210974 21.662605 6.409121 0.6139654 -12.6835575 -0.2358141 2.8558793 0.8469715 -5.593539 -9.854208 -0.4815067 14.398256 -7.677657 -0.005129233 -8.459466 8.613057 -3.8953702 19.216375 1.393697 14.789583 -6.649998 4.1328135 -16.624582 -3.2339556 9.533894 7.5623965 8.075949	2,3-didehydropimeloyl-CoA(5-) is pentaanion of 2,3-didehydropimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 2,3-didehydropimeloyl-CoA.
6683	-1.9685266 3.8348868 -3.3806007 -2.6477478 -0.3506102 -5.6820917 -3.4474316 2.0052502 -0.27480394 0.11720136 5.894766 -6.0362206 1.1108133 8.627224 4.8297305 -0.5286633 4.6566057 2.7415051 -9.321859 2.836131 -1.92273 -4.9699454 1.9205836 -4.1086574 2.4407718 -1.8572712 -0.5870159 7.1826835 -1.9497159 -3.2119517 -1.691174 -0.1542376 2.7970176 3.0175927 0.5709635 4.1570063 0.3540639 0.9396295 1.0298201 -1.9572495 -0.44535127 0.49917608 0.15492952 -6.9534235 0.5705254 -2.126366 7.2329288 -3.592491 1.3647722 4.6138186 5.7053275 0.6557995 2.1692188 4.2804117 -3.3004477 2.0346348 -5.902435 -4.551032 -2.6278508 -1.0649955 -2.9223404 -0.41608608 -2.1768503 0.6034746 -2.4415927 -0.062419772 1.1201537 3.770011 -3.5904758 6.685048 3.4170718 -0.434518 -0.33053556 -0.25834566 -1.7491443 -5.019465 -5.664837 8.71047 8.301986 9.001792 0.73252755 -4.0602326 0.22311252 0.7037578 -1.0419497 -0.8839115 0.16808707 -4.345718 7.8527966 -3.1289139 -0.90781313 -5.407052 -1.4770006 0.8326991 0.98924655 2.669332 1.2907302 0.5583604 -5.198769 0.4387219 -1.0565499 -6.432138 -7.480479 -2.0509477 6.21004 0.035832226 -1.1001549 -2.7807271 1.0276818 -2.162607 -3.561909 -3.9542387 -2.245062 -0.793581 6.297304 -2.8321714 1.5201957 -2.226799 2.000444 6.0617394 3.731684 -0.2812421 -6.1788697 -2.0388749 7.9054117 -4.5052886 4.6615343 3.569241 -2.5577931 1.6204576 3.2828658 0.65264094 -7.4598784 -1.295243 9.156673 5.4125247 -1.4954647 -3.8479967 2.3880246 7.7920938 -3.7142868 -1.6238347 -3.0272818 4.059372 8.03161 -4.64153 -3.1330783 -0.12001248 -6.0624833 1.0197438 9.332882 -4.068244 -14.504522 3.5073292 -2.101817 1.2419955 5.536004 0.5269087 -3.116887 -6.986818 -0.85890555 1.5203722 -2.7321079 -1.6567228 6.0615907 -3.8410363 10.304889 3.5232177 -1.7178698 -5.5674763 -1.5008603 -0.1568994 5.309379 -2.56948 0.97329223 -2.1045063 3.5913317 -0.4631038 -3.1382942 4.192705 4.696448 -2.213901 -7.366763 -3.7062178 2.2294703 -2.232659 -6.463923 5.126065 -1.170264 0.19325171 3.1168354 0.6604401 1.4336739 -0.87458 -7.736659 -1.6805478 4.4535046 -2.7985418 -1.393662 -0.8228775 1.3935473 -9.537351 2.284046 3.0648184 0.1253005 1.0114806 -0.43593168 -3.5514627 5.287345 0.66130733 0.056472912 8.773113 0.60011023 1.2966559 3.5296373 -0.35696158 -0.87131184 3.8629792 -0.18360472 -3.0945454 1.7770143 -7.249476 -2.971949 -0.9168395 -5.756178 -1.571815 6.283617 -3.382313 2.138769 -5.762954 4.3778834 7.883373 3.3234718 -1.9816327 -3.3091962 -0.42221248 -2.7469177 -0.23777333 1.9541752 -3.7350533 -1.1837742 -6.983493 -6.1645403 0.07886384 1.2745363 -3.689816 3.211211 -0.9925275 -1.701569 0.7619271 2.409252 5.930986 2.9197416 -0.38770407 -2.20327 -1.0846134 2.8031404 -5.2008114 1.7086957 -4.798522 0.19491738 -6.316721 -6.19074 3.0784318 -4.8471084 0.056989074 1.7270026 1.7691305 0.7324499 3.80752 3.3272443 -1.3444391 0.4243142 10.2089 8.028944 -1.2825253 4.4834146 3.9412568 1.8229909 -2.196899 -9.417101 -7.1580987 -5.022308 6.104259 6.0033545 -5.4423723 2.7561948 -0.42173824 6.8774066 1.5104425 -0.48585546 1.1357985 6.018147 -1.2557042 1.9693172 -4.678886 4.411642 -1.2361966 2.1969175 5.237328	Purpurin is a trihydroxyanthraquinone derived from anthracene by substitution with oxo groups at C-9 and C-10 and with hydroxy groups at C-1, C-2 and C-4. It has a role as a biological pigment, a histological dye and a plant metabolite.
45480544	0.50907063 9.384032 3.0846133 -1.7731808 0.3341357 -13.694464 1.297967 1.2520664 6.4521146 2.7411149 2.1152527 -4.530401 -6.3927493 5.1719694 2.0148115 -0.29957327 2.872674 -3.5620558 -15.722597 7.398046 -6.463619 -10.05286 -5.8827877 -3.900183 -7.4177294 2.595976 1.7848222 4.1764526 0.19802201 -4.436334 0.4867626 -1.5995637 0.025428087 6.222753 11.978524 1.7717408 -1.29062 6.8511224 -0.14253183 0.5674713 -7.750226 0.5490808 -2.6774044 -2.2363014 -4.495007 1.7548289 0.7150977 4.020341 -1.736361 10.826587 7.3460383 -0.30545157 6.4604893 0.17981969 9.9414835 -1.147275 -1.1517303 5.1802835 -4.0852685 -3.2623742 3.821043 -6.75556 3.6459045 5.3872304 -2.9501126 0.13838278 3.6006799 1.5392377 -0.23556523 -3.8661594 0.6770469 4.259462 -6.5864625 2.8181913 -0.36088884 -1.78201 -9.512167 6.939244 0.6767659 2.2083836 -4.75528 -5.805006 -2.308036 1.3182739 1.6434573 -1.2596157 8.103028 3.6548269 7.176513 -1.9137431 -0.6033317 -1.7694764 -0.061626077 0.42527354 -1.317575 0.3132776 6.749693 1.5136933 1.4338645 -1.2869769 7.0608993 1.5902157 -8.553597 -1.8963141 3.8217766 -0.18860433 -0.8620715 2.7380173 2.051036 3.132055 -6.1629944 0.6480927 0.44829345 -1.0343413 9.202969 -4.0363064 -3.4737563 2.7549324 6.64895 4.2395024 7.2545114 1.3684632 -10.615435 -1.6722244 2.712532 -10.659412 9.762529 7.8367176 -7.1449447 6.566518 1.573511 2.9590154 -7.229989 7.4739814 13.923947 1.4566013 4.313638 -2.2630405 11.43505 6.8433332 -4.2802553 -0.3622934 1.4102148 2.6415036 14.57919 -6.0646033 -3.37819 10.919849 -8.092563 2.0566628 7.367212 2.7017457 -8.806544 1.2407098 0.038569376 3.8184376 12.084986 7.8068714 11.916977 -3.7616217 -9.683246 1.8684881 -6.0118 -1.2862872 4.19279 -2.7350676 16.912235 2.8937054 -7.6132183 1.0532194 6.1031923 8.865384 4.79528 -2.3278666 -1.7755774 0.5892854 9.155375 7.427435 -0.5135611 -1.62363 -5.959648 0.68928826 -6.9723077 0.001281321 1.3476657 -2.2640715 3.8810697 -3.5135803 2.1103652 -0.27996266 4.511295 6.7648644 1.6757045 2.1784081 -0.6450367 4.238528 2.4013457 1.357387 -1.3956225 0.001695782 -0.90508586 -1.3084213 4.5990477 7.743115 4.554657 0.9731976 -1.5562253 0.48741615 2.5983448 6.732178 2.1377668 -0.7466218 -4.4677076 -0.56004226 -4.411193 3.7386189 -2.2318795 1.8701246 6.8329453 -4.378909 -2.0795202 -2.041445 0.077473745 6.2049556 -4.2323604 -7.236849 -5.2053285 1.775232 2.1056693 1.2922809 1.6314533 3.1512291 0.2767213 0.7266722 -0.57121134 -1.2023721 8.364525 -0.7873611 -6.6643467 -3.3205202 -1.4683081 -1.2859467 -0.35672235 -2.5070043 8.811722 1.4092222 -1.8178061 -3.033153 -0.09876178 -0.5138114 2.8742163 2.1284354 -2.3397572 3.7798138 4.3253903 4.097493 0.23820835 -9.606913 -3.555101 3.4776642 -2.935936 -2.9823077 2.667758 -0.6943088 3.5478723 -1.5768273 4.24551 0.9780755 5.5118647 -2.6678967 0.3469289 2.2923658 0.1250264 -2.2082195 10.724157 10.9427185 -1.0152661 -7.7609553 4.2437677 3.360132 2.9060276 -3.5333688 -1.4979526 -1.0456587 7.7537093 -5.44438 -2.1274798 -3.7018328 5.3651223 1.1838788 2.8154073 -3.475068 10.86069 -3.0994017 2.0692356 -9.262312 -3.2697642 -1.1466128 5.9209046 3.4302392	1-(sn-glycero-3-O-phosphonato)-1D-myo-inositol is an inositol phosphate oxoanion obtained by deprotonation of the free phosphate OH group of 1-(sn-glycero-3-phospho)-1D-myo-inositol; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(sn-glycero-3-phospho)-1D-myo-inositol.
501254	-2.1469867 4.3143306 -2.7279408 -2.820674 -0.96646786 -3.7659993 -4.840295 5.417528 0.9429827 0.835281 4.0493464 -10.987051 -2.2012377 10.274887 -0.6846306 -3.2766187 3.0913491 1.7316407 -9.267512 3.3327706 -5.79623 -0.567098 -5.3911467 -4.332818 -2.7855465 -0.97066915 -0.22643544 5.680791 -2.6078851 -6.2643223 2.1516204 -1.5067446 0.6902584 4.4174767 4.875855 2.602877 1.5308547 2.3592348 -2.1103053 0.042828053 -0.4742157 -0.9760914 -1.0043935 -2.357309 -6.8317137 1.4070306 3.5660448 -0.6421433 3.142346 0.22847481 5.6314664 -0.5830817 1.9704812 3.911411 -1.911174 -3.1417317 0.89915645 -4.8256097 -4.2323637 -4.9053006 -0.45687664 -3.896721 1.7417505 4.7589154 -1.6148444 0.16250397 0.9015027 1.9785862 -0.67539394 2.9124851 0.14878291 -1.3882895 -3.8876896 0.27002022 -2.679836 -1.2428342 -2.3961601 5.526001 5.5722327 5.6616745 -2.0651815 -2.665934 0.676336 6.411847 -0.8667821 -1.0301765 4.686705 1.3978915 8.357889 -7.1820774 -2.6636307 -1.2148539 3.3154633 -2.0039816 -2.5573266 4.756577 0.11074784 0.38945293 -0.41793203 3.5355232 -0.42394173 -0.8100207 -5.5338917 1.299705 0.029053926 0.7842452 3.26589 0.95554817 -2.8934882 6.183588 -2.4665527 -1.1089616 -4.4843116 -3.7099214 5.6932435 -2.3676364 0.34302825 3.0886333 5.6335325 5.7682505 3.6361706 -0.32417876 -6.9062996 2.443858 2.4449759 -4.7894125 8.914981 6.3325214 0.23147024 4.4526997 6.6213818 -0.7666577 -7.3795805 3.2863941 9.319538 -0.33535665 3.1194105 0.96182054 6.992771 5.3549886 -1.2495186 -0.77154434 1.1841934 4.6490293 8.409974 -4.308454 -4.0138965 7.644116 -5.188183 -1.1061171 5.4889746 -2.6899388 -11.136876 2.1976104 -3.1000853 -2.274094 3.7285664 5.3782973 5.2648664 -2.927028 -2.7217586 0.6626236 -9.437939 -3.9880347 2.8120708 -6.792022 9.952787 4.041461 -2.3530712 -0.4497649 0.68773353 1.7951562 6.4577856 -1.6243534 0.78724307 -2.5432148 3.7432573 2.3972197 -3.992662 -1.5790994 3.7372754 -0.915253 -1.3761852 -1.7180662 5.778996 -2.3218899 -2.4957974 4.887813 0.6354128 1.787487 7.6729445 2.1673322 -1.0232149 -2.116852 -0.9260346 0.27856886 -2.7207959 -1.3943826 0.5980932 1.8572475 3.309838 -3.28215 0.00019590743 1.2291168 1.0978091 2.3510208 3.2414997 -4.9910374 4.942324 1.2224158 1.9277754 2.4132626 2.6515687 5.578465 0.7746481 3.2192373 0.46136838 3.46477 -2.4347026 -1.592304 0.40553224 -8.641861 -3.987034 -1.8342974 -7.8859444 -0.3966756 0.7305944 -3.8657594 -1.4944984 -1.5035783 -0.5096523 3.678707 -1.7025721 -1.5908043 0.8909509 -1.4204901 2.5350568 0.58626324 0.38398886 -0.06965658 -0.8026844 -7.461445 -4.1291394 -1.5063813 3.8275466 0.5926859 2.8066955 0.2721823 -4.4799867 0.50690615 6.6066713 3.3477783 4.848143 1.0119911 -3.791515 -0.029946685 2.7148316 -5.074677 -1.1414953 -3.844607 1.2644347 -3.5252514 -4.355088 1.5520229 -1.2982484 1.5380851 -0.001381889 0.7141961 2.0527298 1.1202195 3.1168525 -3.6060386 0.004335569 4.303166 8.079389 0.8500913 1.448193 0.004868895 -1.9650216 -3.558763 -5.3692646 -0.60746026 -3.912447 2.253269 4.089791 -0.51577556 -1.1415342 -0.49578184 1.5932283 0.854248 3.0915165 0.66610664 8.056002 -5.7712793 0.8649286 -6.185283 -0.13072887 3.0224307 1.0325446 1.7155628	(R)-lisofylline is a 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (R)-configuration. A synthetic small molecule which was under development for the treatment of type 1 diabetes mellitus. It has a role as an anti-inflammatory agent and an immunomodulator. It is an enantiomer of a (S)-lisofylline.
7146	-1.465501 3.174932 -1.656493 -1.1146344 -1.3716136 -3.056086 -2.9401839 1.0036008 -4.2830696 1.75593 3.2140245 -2.5838265 0.68237185 2.5314589 1.3746116 -1.414449 0.52177024 0.020686071 -4.357805 1.9790602 -3.0421236 -0.14619926 -0.2556489 -2.0444512 -1.3814219 -1.0476139 -0.5711835 3.5240998 -0.4386263 -2.8771005 -1.1048152 -1.6440762 0.12031549 1.2107255 1.6969819 3.029629 1.8319798 0.115967944 -0.59804827 0.87959194 -1.3766679 0.6123567 1.312375 -1.181024 -2.363649 -0.584849 3.902514 -1.7179483 -1.1780931 1.0871339 4.054688 0.57523346 0.7954804 0.111077696 -1.6343957 -0.20052975 -1.2381212 -2.231518 -2.1526542 0.05754382 -0.62401986 -0.1079422 0.6702933 2.208584 -1.0250932 2.5770807 -0.123046026 0.48561364 -0.077155076 -0.6626742 -0.17644861 3.4928098 -1.5667479 0.25815135 -1.0148087 -0.16977333 -1.9644079 3.2150981 1.3436258 4.1447153 0.22530416 -1.1238488 1.0596238 1.143415 -1.5504036 -2.044354 1.0462106 -2.189219 3.984718 -0.31043518 -0.614524 -3.4809928 -0.05646912 1.1215093 -0.14331752 1.49221 -0.7755544 -0.20055628 -3.7572746 -0.5297179 -0.7037071 -1.1205137 -1.7087753 -1.7837931 1.0021218 0.27292222 -0.79505485 -1.3326353 0.605594 -0.18115568 -1.5522499 -3.3926358 -3.2535508 -1.0289936 1.5431889 -1.3101417 1.6072416 1.506278 -0.14206755 2.3056161 -0.16379744 0.23047484 -1.8294463 -0.42599833 2.9618695 -3.690424 1.925599 3.245107 0.3578899 -1.1985221 3.4185255 -0.033869274 -3.5031586 0.42179015 0.9861465 0.30658606 -1.6099786 -3.0353932 0.41284895 0.74916244 -0.9562975 0.48369384 0.14807285 2.1586182 4.993527 -3.1445115 -0.50875044 0.6973876 -2.0528882 0.053130552 3.7236295 -3.6323254 -5.728257 1.3406514 0.39065588 -0.39923206 0.3953321 -0.4189005 0.2664891 -3.7124245 -0.080003284 0.6557891 -0.7761053 -1.4255271 1.5132028 -0.6599852 4.288391 1.577104 -0.9651349 -1.7357116 -1.1487067 0.10127576 1.90743 0.2804317 1.245925 -2.0572312 2.2742677 -0.59646493 -3.6188135 -2.198353 3.5153866 0.23173772 -2.318419 -0.023162767 1.7505165 1.108913 -3.6119206 1.4200288 -0.63993126 0.2675917 3.133841 0.19579999 0.36689806 -2.3461566 -1.7274334 -1.065339 2.502635 0.7497475 0.09742397 0.2032331 0.24230668 -3.3292618 1.2978476 1.671809 1.2365085 0.50384694 0.6894464 -1.0285963 3.244262 1.1905682 0.17889938 2.6716888 0.5033628 0.5382598 1.5541004 -0.3426911 -0.9538575 1.5413752 -0.040851608 -1.4078948 0.7972716 -2.7462769 -2.0753133 -1.6485507 -3.7485504 1.3946402 1.9355346 -0.6909041 -1.2221065 0.31744853 1.1734511 4.3139615 1.1289201 -0.4631158 0.26433748 -0.7327505 -2.0690846 -0.5734712 0.22694847 -1.3615528 -1.2068981 -1.8778552 -0.56251246 0.040776506 -0.6794393 -0.6358399 0.119206965 -0.08373348 -3.08784 1.6922553 0.7017967 2.8414936 2.5359612 0.060727015 -1.2007314 -0.27654022 1.8233161 -1.1447461 0.1897617 -1.2678616 -0.9855987 -0.51816344 -2.9127955 0.70774204 -2.5506625 -0.29300958 -0.2609824 0.49578783 1.1920545 1.8324666 0.32817402 -1.7479446 -0.48579207 2.7070239 4.2400923 -1.6725842 2.2247493 3.0453107 0.4996363 -0.94770867 -4.202978 -2.6717803 -3.1418912 4.102498 2.7241316 -0.5826925 1.1674291 0.03202635 2.172619 0.66380155 1.075748 0.81538093 2.7428603 -2.0631893 0.19445401 -1.3715405 -0.58196944 0.26900104 -0.0019696038 1.0570654	2-phenylpropanal is a member of the class of phenylacetaldehydes that is phenylacetaldehyde in which a hydrogen alpha to the aldehyde carbonyl group has been replaced by a methyl group. The major species at pH 7.3.
10251	-0.111036554 6.7117944 -2.6765726 -1.2528175 0.45265198 -6.6455956 -6.1916957 1.8915797 -3.9178302 2.5060008 3.6764991 -2.6073296 0.26959357 5.7514577 2.6145267 -1.8598595 2.8523695 1.5466478 -5.928768 3.5714624 -3.0316849 -1.364649 -1.4838414 -3.6568723 -0.070100725 -0.22909012 -0.76641583 5.9371233 -0.5958421 -2.9664474 -1.1869164 -1.0807033 2.7949357 1.9699142 0.36524013 2.5276716 3.0130064 0.5900777 -1.8463266 -1.5392286 -2.6576934 3.448996 3.6859245 -2.9423776 -1.5996511 -4.706374 6.173243 -3.8214629 -1.0450257 1.3107667 5.8172593 -0.22891973 2.9196138 1.8090701 -2.968264 0.23689742 -3.4758275 -4.327183 -4.4481664 0.55238914 0.3726886 0.8610633 -2.5625138 2.0040436 -0.811651 1.4196364 -0.8945166 1.7883937 -1.3345928 2.0849023 -0.3668305 2.955424 -0.432195 0.53627175 0.99423486 -1.9485615 -4.3026605 6.4056096 4.397723 5.0613036 2.4773552 -2.6965508 2.1025336 0.09238734 -2.4417937 -2.111899 1.2148933 -5.3414674 6.38082 -2.239838 -0.21083874 -6.140651 -1.0900607 1.1232078 -0.31795377 1.3609321 -0.8584788 0.17742643 -4.9039617 -0.93529123 -2.8974311 -4.8697686 -4.53653 -2.1011853 4.7497187 2.455526 -0.37498188 -4.526445 1.7107556 0.16135111 -1.6135613 -4.0014544 -3.1030514 -2.4241753 6.2419343 -4.1473007 2.6457856 0.011070885 1.2306799 4.6367846 1.1676505 -0.29835984 -3.862746 -0.8467105 8.340736 -6.4609976 3.8141239 3.6750298 -0.14001228 1.3754029 3.893057 0.762744 -6.0068884 1.6408168 6.7210693 3.6567855 -1.6178662 -4.21167 -1.7408838 5.676144 -1.1037842 0.03507449 0.23343034 4.621753 7.6847186 -3.9215286 -1.2590545 0.4439671 -5.3816795 1.4850062 8.242334 -5.2756515 -10.44234 2.218139 -1.1898863 -1.3966329 2.698894 -1.3286936 -0.53391635 -8.041019 -1.2177023 0.21156128 -3.0973616 -2.343977 3.2422023 -0.79583037 8.923446 3.0848405 -3.0928566 -5.063661 -1.8355598 -0.83333755 5.314654 -1.0217506 2.1519957 -3.5723379 2.6302247 0.08270141 -4.3557234 2.1426165 5.630697 -0.026994359 -6.604479 -1.9464462 2.639428 0.62531215 -5.214418 1.5847801 -1.4520955 -0.6490818 3.8075047 -2.6264622 0.24476366 -1.7741578 -5.4211326 -2.2529619 4.731724 -0.58475703 -1.091157 0.75135183 1.921175 -9.12481 1.5519295 3.821593 2.5578232 1.5675309 0.008523956 -2.930685 5.0990024 1.7124918 -0.11770256 5.681224 1.343924 -0.68616843 3.8623054 1.5096551 -0.9733489 1.457037 -1.3496922 -3.1138978 3.3142996 -8.228991 -4.256561 -2.6161964 -5.031738 -0.61676294 5.0141077 -1.9240831 1.1987493 -2.1065228 2.8782766 6.4199495 4.587427 -0.42226094 -2.5811546 -1.2527554 -3.4285655 0.23800614 0.56138825 -2.9540486 -1.176723 -6.493859 -5.8310466 0.48206806 -0.7488682 -2.8619065 2.6082494 -0.38275266 -3.6744604 0.6594591 2.1572888 6.772327 2.7451572 -1.3087728 -2.9772646 0.55268157 4.446083 -4.066658 -0.35501918 -4.7090297 -2.6151898 -2.3048205 -5.1559687 2.1429985 -6.460197 -1.7803655 -1.7119503 0.63526726 0.3768666 4.2557554 2.496154 -2.2389526 1.4847916 7.114474 7.6698728 -2.8585835 3.3108392 4.367211 -0.35568494 -0.54280853 -8.611116 -6.449433 -4.7499213 7.279137 2.8048823 -3.4583516 2.1104655 -1.2358855 6.4737244 0.45418528 0.013831958 0.9056882 6.25786 -1.1992 1.6849535 -4.536502 2.491712 -1.2789031 0.09929353 5.269847	Flavanone is the simplest member of the class of flavanones that consists of flavan bearing an oxo substituent at position 4. It derives from a hydride of a flavan.
11163	-0.23123191 1.6869974 -0.49961784 -2.622035 1.168787 -2.9544928 -0.54635227 2.4802732 -1.2571926 0.9495071 0.3244353 -1.9749483 0.36769554 -2.5240817 -1.0041347 -1.8141556 0.88882506 -0.265181 -3.6434932 2.3845453 -2.0500042 -3.6356537 -1.7662722 -3.8294427 -0.3481084 1.8765311 1.9842631 1.2726213 -1.5576764 -3.4889257 -0.4389223 -1.4225116 1.0219367 3.3107228 1.0644984 2.585478 -0.48071125 3.8814793 0.6437796 3.8850129 -2.1790864 0.0801291 -0.14573959 -0.027265474 -3.8464332 0.46874976 -0.20032324 0.835683 -0.96577483 2.5020356 1.299915 1.1282724 0.9800973 2.2320728 1.1728694 -0.3750527 2.1883733 0.1409487 -0.056406774 -2.3556232 -0.015368581 -0.8819524 3.2560427 1.668726 -1.8638331 0.9900103 1.467808 0.9420745 0.07630933 0.97235227 1.2117686 2.0884326 -2.8658388 0.53015816 -1.1239102 -0.9034292 -1.7269444 0.22130293 0.584117 2.177868 -2.8285546 -2.8502345 -1.6652551 2.700359 1.9618053 -1.5438098 -1.0397184 1.9035617 2.2410572 -0.528304 -0.9330729 0.83535 -0.3379584 2.9440517 -0.17448449 0.12200348 0.6085125 -1.5322816 -0.65765584 0.48271614 1.3302032 0.72094226 -1.8454179 -1.0914284 -0.341106 -0.83222204 -1.2871546 -0.77523273 -0.2463879 2.4461057 -2.2511623 -0.49649224 -2.0931854 0.023563057 1.1631596 -1.5518534 0.95927054 1.7269855 -0.50874794 2.452722 1.2196803 -0.23834714 -2.041637 -0.58847284 0.6545594 -2.2281523 3.168644 2.6577206 -0.6294353 1.9288851 3.000892 0.20333448 -1.3083891 2.4836853 2.7092712 -0.4032668 -0.7907632 0.3845719 6.125226 0.892524 -0.042991653 -1.0603032 0.62007177 2.5997493 3.1490972 -4.319462 -1.82563 3.4022708 -2.8487425 0.67258465 1.965955 -0.21377458 -0.9907968 0.6626706 -1.0038719 0.7726349 4.497718 2.2821424 3.1660566 -1.3527676 -4.561336 -0.26716003 -2.1226435 -2.0088305 0.89269716 -2.9424093 4.3954215 1.8273844 -2.5177796 0.31561083 -0.5179683 0.86755335 2.191907 0.3447134 0.42814487 -0.87481517 4.106205 3.2216454 -3.367595 -3.2320836 2.5204525 -1.1815653 -2.2687967 1.1425618 3.072555 2.0066693 -1.0380478 -0.17887121 0.6405067 1.7205479 3.7921932 2.1591468 0.62786233 -1.1794745 -1.6589862 0.7414568 1.7415303 2.0962384 1.1235712 -1.3436834 -2.9844315 -1.2615632 1.0267066 2.4858603 -1.3194708 -0.95118934 1.4087334 1.6576755 1.0027415 1.9035125 0.47309273 0.813274 0.29157025 -1.4062889 2.1421447 0.84669447 -3.6024811 -1.6409913 1.2427391 0.4397433 0.07734777 2.6145904 -2.1394484 2.2753203 -3.20434 -0.012772441 -0.9778317 1.9969501 -2.4848127 0.683082 -0.5247459 0.67143583 -3.6265152 -1.6368539 0.5117414 1.8127537 2.4327545 0.28016847 -0.9110546 0.15209426 1.4127934 0.632852 -0.82719576 0.7651179 1.1412827 -2.4307117 0.3115019 -0.37802207 -1.5093641 0.46540633 3.986502 0.7287542 -1.065978 0.43695676 -1.067799 -0.61150396 3.0240185 -2.1390367 0.5745003 -1.6219219 0.61192733 -3.4154816 -0.38277832 -0.1888988 0.6350731 -0.20915034 1.84119 1.0485345 2.1767678 -1.6302323 -1.6373593 1.6715542 2.6078184 1.877851 2.3559577 -0.27124056 -1.8665076 -1.044122 -1.3169384 0.017147899 -2.0365973 -0.1166293 1.2318053 -0.66428024 2.1907432 -1.1454229 0.600541 1.0315707 1.860215 -1.7626338 4.971356 -2.3730764 2.7831163 -0.2750327 -0.55035895 -4.0465384 0.8170137 0.17617169 2.4396293 2.272546	Glycylglycine is a dipeptide formed from glycine residues. It has a role as a human metabolite. It derives from a glycine. It is a tautomer of a glycylglycine zwitterion.
11953841	-0.03750606 15.003292 1.1421775 0.362534 0.9235041 -24.327183 1.753263 7.460411 13.044745 6.351318 3.7239585 -8.498218 -5.515351 12.091176 3.188988 -3.6694233 7.7725706 -4.9552345 -27.761684 15.424126 -10.363977 -17.157877 -15.55296 -8.089468 -12.042645 -0.47916305 1.6689461 11.544711 -1.9247131 -9.910759 -0.3569288 -1.2142026 4.5223975 10.338854 18.767237 3.0768726 -0.118258655 11.758374 1.2712215 -1.2069477 -9.55493 8.692129 -1.6592193 -3.5310965 -9.860187 -0.6686666 2.5833416 4.459565 -0.9880666 13.796398 15.640308 -4.3047204 9.357353 6.6545367 16.210808 -3.5676522 -4.5414724 2.9376113 -7.847597 -4.608814 4.242271 -6.788333 4.7575235 10.472998 -8.860337 4.337578 4.8580885 3.8563004 5.7022643 -4.0208855 4.321692 8.29543 -16.290607 5.996219 -1.2894346 -4.345418 -21.550446 12.777278 2.3021064 6.040131 -9.819048 -11.125209 -2.4895022 4.2824817 1.8462955 -4.4281416 11.588321 5.497961 11.4454775 -6.295498 -3.135505 -1.2843186 3.9276798 6.4216814 -6.468359 -2.377388 13.056523 -2.9554563 1.4655734 -3.6134079 9.84928 2.0413485 -18.491629 -3.5228279 6.471485 0.17859386 0.30190647 -2.2946966 2.82416 12.826346 -10.069009 -1.2436563 -2.2627432 -0.92048544 15.839412 -7.033372 -2.0597796 2.3972805 12.899874 9.50408 11.222453 0.83873415 -19.321629 -4.655392 9.376968 -19.613123 23.020632 12.152719 -7.674704 14.127086 5.0958257 5.6655674 -19.192904 18.864346 28.051373 3.609817 9.278069 -0.6050205 21.448025 17.284681 -3.1192038 -2.9685442 2.1929681 9.403818 27.77045 -12.197998 -5.6512733 22.08403 -16.230202 3.1843457 12.267081 3.208517 -21.485495 2.5600529 0.95304465 6.660182 21.919617 15.0057125 20.599838 -8.165404 -17.686497 1.7191794 -17.895002 -3.9113235 4.827139 -9.37383 33.09335 9.731547 -15.287929 -2.036521 8.5268345 11.034613 12.265266 -4.35839 -1.9541856 -3.5877004 20.378794 12.0174265 1.9981861 2.069481 -5.5706987 0.28416836 -11.038786 -1.187961 7.364699 -4.7814 -1.5624279 -6.987001 3.6611907 -4.762787 13.173476 7.9305687 6.190324 1.2889467 -3.1410205 8.635399 6.758646 -2.3963497 -3.0618684 1.2374876 -6.701963 -7.559372 8.728134 15.876833 7.1199884 2.9792016 2.19679 -3.1846707 6.327512 11.967484 4.956276 -0.037846237 -6.1205006 0.35821056 -1.790601 8.257134 -3.4639664 2.6308372 10.22694 -4.7829366 -4.693114 -5.473576 -5.9834127 8.684806 -9.348197 -10.048982 -10.076474 2.7020657 2.7681985 0.7096469 0.90929365 7.1634936 0.72258925 0.94604903 -4.3522916 -0.4683738 12.957815 -2.3492246 -12.428711 -7.384006 1.2164335 -3.0040388 -3.865172 -4.737588 9.23576 -2.7866464 1.1895329 -7.2628875 -3.3776984 -2.8562636 8.568233 6.5162477 -1.9395705 4.377276 3.499394 10.522765 0.19894376 -18.097393 -5.5668397 2.735346 -6.410653 -6.965678 -1.5952673 -3.062846 0.2523448 -4.8097057 6.5427628 3.9727423 7.0032597 -3.7639422 0.8085126 3.640143 5.4140844 -1.6454068 17.564516 11.291436 -1.600526 -10.284404 3.5028424 5.2926927 -1.2208682 -6.9036384 -3.7072506 0.99470216 8.115528 -13.114678 -3.6649983 -7.113413 10.668702 0.9647763 6.504796 -8.917798 19.336319 -5.1862593 3.215508 -14.950708 -5.2746215 -1.4973364 8.085577 7.950593	UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine is a UDP-amino sugar having N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine as the sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-).
14605946	-2.2245035 9.949254 5.962536 0.14773694 1.0349188 -24.964409 2.099336 -1.1419019 15.388794 4.3537254 -2.1646044 -7.227522 -12.594345 10.388449 6.302968 -2.8576026 6.4352393 -9.594957 -30.297682 13.76963 -6.395778 -17.817932 -12.959022 -6.001358 -12.399222 3.6291614 2.070626 6.2634783 2.6377428 -6.910589 2.08321 -1.2244153 4.5493193 10.906429 21.979292 -0.23285712 -5.481569 11.464837 2.8750162 -0.2628492 -15.046348 3.739436 -2.3015144 2.1117654 -3.6874292 1.3443549 -0.6801822 7.9774704 -0.99825275 25.690502 8.097573 -3.3951917 11.056052 -0.09213326 17.983664 0.9979894 -4.6375813 10.722249 -3.7159023 -1.9342014 4.3520346 -9.410204 0.543379 6.269764 -6.539784 -1.1158313 3.6512227 5.2831054 -2.2680135 -10.814512 1.2079175 6.3420844 -9.7564125 5.897003 1.5286438 -7.3983192 -18.737 14.84987 -3.0316427 2.3047144 -9.064104 -9.25686 -5.8832755 2.8914373 5.5005107 -1.5180185 12.115664 2.9007378 8.09887 -5.1329584 -0.8088324 -1.7374262 -0.32064342 2.178639 -0.5950388 -6.246037 10.494158 5.0139947 0.06106192 -4.436516 10.664878 -0.49992442 -16.436504 -0.33778775 11.759641 5.9830685 0.33041453 3.3998697 2.699245 3.9808233 -8.194482 7.385091 6.853071 -3.7115924 18.132008 -11.707289 -5.698721 5.316483 12.853639 9.033335 12.292134 3.3165534 -15.384941 -4.3957624 5.583586 -23.58727 17.71734 9.340396 -15.855993 9.659211 -0.95076704 4.4789824 -12.824874 17.100523 26.969667 5.9793463 8.002323 -3.7792573 16.908787 16.216032 -10.353755 0.9918485 5.4329944 3.9174154 27.092468 -7.473437 -10.695911 18.712814 -15.35309 3.741341 12.628477 4.487029 -11.638001 4.1719804 -1.0894684 8.771611 21.54093 11.499866 22.651146 -5.756477 -20.8927 2.0827997 -8.9913645 -1.2010273 7.060855 -2.9388022 34.984295 8.257117 -10.318945 -0.11014287 9.578156 13.224118 9.776195 -4.1065784 -3.3494546 2.5854332 14.383406 13.249597 -3.0049272 -0.40126765 -13.505424 2.3795078 -12.424277 -0.24273376 1.9875554 -5.1711884 5.6647058 -11.080735 2.6890104 -2.1291652 8.191695 6.7972517 2.2795644 8.127702 0.6249246 10.15254 1.5833805 1.5121572 2.1495254 2.0979328 1.6094803 -1.070857 6.961376 15.433693 6.570503 -1.5625948 -4.428869 0.49288118 -0.48412782 10.250856 3.4023464 -2.2601256 -10.462575 -4.9240336 -6.684362 9.614845 -2.6014674 1.4636921 6.2521806 -8.850965 -3.107343 -3.177424 0.39032102 11.232494 -3.8589087 -12.52565 -12.145812 2.138625 6.8048944 3.8148367 1.1698189 2.5518906 4.3946395 3.348044 -3.687534 0.91997784 14.795711 -0.12908578 -15.9585495 -7.481529 -5.5916996 -4.202473 -2.338101 -1.3712044 11.182537 3.7855978 1.1151496 -8.790506 -2.317737 -2.4453483 3.914168 4.248507 -8.215842 7.0585737 9.780125 11.739045 -0.33642495 -18.24311 -9.094124 4.3510575 -9.765867 -6.691609 3.8890967 0.07725291 2.322456 -5.360822 10.107045 4.5878196 10.420361 -1.2556659 0.65864146 1.604491 0.52039534 0.58314264 18.539001 19.11996 -0.7633913 -8.271811 8.488939 7.246363 2.2826068 -4.8160577 1.6963396 -1.1061658 11.821908 -10.356267 -7.680707 -6.1912627 14.802 5.075741 3.8684993 -6.3212304 21.351788 -1.2650028 5.685499 -16.151985 -2.0482438 -4.9686522 9.949472 5.056055	Isobemisiose is a glucotriose that is alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranoside. An unusual trisaccharide abundant in the silverleaf whitefly, Bemisia argentifolii. It is a glucotriose and a glycosyl glycoside derivative.
66636864	-2.1998272 11.277195 -3.9879189 -5.8368807 4.5458946 -9.969084 -16.836395 3.8506038 -4.1103115 0.36963314 10.564043 -8.992364 0.036701567 10.315185 3.254993 0.4088729 -0.27798107 2.8044648 -16.227764 7.172683 -10.503931 -4.1805553 -1.6577469 -9.372109 -2.452289 1.5950443 -4.640495 11.210533 -2.3128843 -6.477481 -2.7091522 -4.5984473 8.544648 5.3181906 -0.41086876 8.301021 5.3205585 2.5213063 -0.9764553 -1.2323582 -6.4164085 -3.1831133 4.175093 -4.9326572 -4.6023254 -3.1904206 12.924123 -10.229403 -2.9042468 1.1377513 8.918319 0.6831132 11.142909 4.5246606 0.5729954 1.3320494 -4.036041 -6.3723702 -8.95172 -1.7571375 -1.9788482 -2.4166963 2.7878206 6.3151026 -2.0369167 3.0038452 0.964544 2.6770294 -1.6275382 4.432483 1.5704684 7.178061 -0.66144186 -0.9844686 -5.928704 -0.6346657 -4.215163 8.252816 13.093421 9.831565 3.1186607 -5.1057873 2.3954809 -1.7519803 -3.2037845 -2.2919247 3.3864973 3.5341089 14.7144985 -0.5399401 -4.589595 -9.961729 1.4563444 2.948642 -1.514721 5.303284 -3.0897427 1.799474 -8.207131 1.3533248 0.5922285 -3.4227462 -9.998868 -6.3782244 2.3365486 -0.18712991 1.3061291 -3.7081933 2.0396006 5.0270057 -5.027984 -11.467271 -7.167626 -4.6191416 7.0786433 -4.770556 3.220275 3.522105 -0.119318806 7.8478656 6.888597 -8.011941 -9.856411 -1.5157851 9.41784 -8.086807 10.528325 7.364083 2.2662563 3.1721337 5.2340217 -2.7427576 -12.610038 8.112611 11.423884 5.228645 -0.98310494 -6.6720366 5.7133775 4.84869 0.7495009 1.7310455 1.1595232 1.960787 11.990416 -14.650129 -2.8160994 9.46353 -12.046799 1.6399527 12.316002 -4.924238 -12.333195 -0.382101 1.2903264 0.56019455 9.82906 1.7285663 -0.8801857 -9.077844 -0.08799897 -1.5452112 -12.238188 -6.2395916 2.8713543 -8.805125 19.464802 6.072433 -4.467326 -3.4575195 -1.8323182 -2.3099012 12.493641 -5.672258 6.1914797 -8.006811 7.901056 -3.8597155 -7.347086 -0.35828 8.211256 0.5833986 -6.813659 -6.337735 9.83021 1.9087179 -9.521771 5.7665696 -3.540073 -2.2188463 17.38696 1.0482427 -1.4396281 -4.1046886 -8.553972 -4.6520033 1.9833066 -5.877735 -4.025702 -4.323902 3.9000022 -14.386737 6.0840893 3.0487282 2.483231 3.283759 -0.6251817 -3.877082 9.842041 2.6576073 -4.3073897 10.302652 5.507821 6.0069723 4.710757 1.5814347 -4.169942 3.1457906 -4.2054105 -2.3890505 7.99412 -16.673748 -8.595278 -5.4716187 -8.260649 0.13958511 9.673432 -11.856682 4.1230493 -7.470565 4.864212 12.35085 5.445291 0.03392899 -1.558842 0.69538456 -0.48668575 3.539475 -0.24903603 5.1760826 2.4818478 -11.21227 -5.4528112 3.4261894 0.3486376 -1.8434451 9.669784 1.6911972 -8.949441 1.7445266 3.5720294 8.974147 9.157973 -5.0762324 -8.874659 -3.4402273 6.161929 -4.8188567 0.6583488 -9.630303 1.2622939 -0.112723246 -4.58227 7.192419 -6.589036 -3.9889033 -3.5622969 2.1622403 2.1126711 7.553448 3.35057 -3.4613562 4.373185 11.508757 20.477957 -7.7782564 6.5412197 5.3466187 -5.656557 0.44972664 -9.373488 -10.516971 -7.6637673 8.533315 5.0143414 -0.7415075 5.3583746 -4.072132 2.1362 -2.7078364 5.379099 7.4387283 5.730465 -10.236202 8.640306 -1.7917724 0.72610646 5.9295297 0.9364636 1.6421613	(S)-sertaconazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-sertaconazole and nitric acid. It contains a (S)-sertaconazole(1+). It is an enantiomer of an arasertaconazole nitrate.
122391307	3.8283515 6.978335 1.9013302 -6.596831 -1.7482846 -6.9438305 -4.3417697 3.3827853 -7.309657 6.2035403 9.357479 -6.477931 3.3819997 1.3756063 0.8731791 -4.1913176 2.6909647 5.5155096 -10.771535 2.247385 -4.0950336 -3.2368355 -0.7022866 -10.940918 -4.3578553 7.321327 2.853798 12.443162 -5.8915577 -6.097316 -1.521792 -6.388381 -2.288858 5.897467 10.889518 6.9623437 -1.6269588 10.220671 -2.0754063 7.2976913 -0.08978632 -8.998161 -0.28841352 -1.3558414 -9.061698 2.2090693 -1.1966332 1.2107962 -2.7381132 3.8187306 7.7913604 4.3255453 6.999096 6.0164165 3.2016354 -5.4369164 -0.20214546 -0.16531077 0.8814536 -4.475109 0.005545344 -9.5276985 -1.3516314 10.927636 4.159338 -0.39876428 1.3069984 -0.25083935 5.327187 -8.357394 4.1060033 -0.022599436 -5.71034 2.6628737 -2.4228983 2.0687954 -4.5311074 6.9858284 2.4414854 2.3931453 -4.946454 -1.8210377 1.7535379 8.657207 1.6881425 -1.114023 -1.3167189 1.7266619 9.325814 -6.5761914 1.960973 4.3726654 6.7714887 -1.9652832 -1.5503083 -0.1713197 0.20131811 0.33214092 2.6948771 3.6951406 4.9942093 1.5008317 -5.308636 -2.2943203 -7.7103286 5.60692 -1.1438252 0.06336573 4.6780205 8.316557 -6.648776 1.8708199 -11.152494 -3.498841 -0.1767282 1.5182875 -5.214436 4.3994093 5.868364 9.526887 14.075397 1.1892678 -0.21934743 0.39454618 6.8453336 -17.776453 8.354138 12.024313 -3.6301477 7.5177255 10.274639 -7.5572705 -3.6238656 1.8527772 6.806605 -4.358589 3.4392955 1.1950154 12.64053 2.129575 -4.293585 1.1143203 3.0465045 5.8865843 9.418262 -14.603133 -4.028369 8.902684 -6.8308907 -0.15240957 0.010531558 -1.4471395 -9.257557 1.9030182 -3.1828513 2.523925 1.7249385 9.297104 13.823084 -2.0637233 -10.772011 6.1035013 -1.9029458 -6.6457863 7.545553 -0.027836636 3.2240367 8.933556 -4.3305655 6.4162993 1.3378351 8.657219 -1.8025105 2.601999 -1.8295515 1.2869883 12.867216 4.2301183 -7.6161795 -8.576445 1.9020864 2.3716028 -6.228395 0.4148032 7.0322695 3.3915398 -4.72135 -1.018947 5.04026 8.184844 3.6468103 12.46564 0.10112346 -2.1571167 0.42980522 5.163144 5.5484962 5.002096 5.773361 0.86123514 -3.2400475 1.0223949 3.1974134 1.512379 3.7207596 -5.2782016 0.8406842 -3.2814927 2.8506446 -1.4246147 -3.9683821 1.2665526 5.364728 -9.967452 2.9577134 -3.581255 -2.5246208 -5.857065 6.6818786 -3.5667112 -2.8990583 7.616018 -4.7180634 5.0311346 -16.473898 3.0286086 -6.488875 0.35215 -5.6625886 5.878326 3.5709777 2.0349243 -2.1397927 -5.242811 3.286983 -1.1258607 10.778328 -3.4718122 -7.0530787 -4.582883 -1.6194055 -1.839111 1.8516338 -3.3572526 1.8747251 4.0351615 -0.9265547 -0.8322494 -4.5367575 9.223582 8.320668 1.2874504 -1.8744943 2.613333 3.6341448 -4.393782 9.332674 -3.4728038 -7.691942 -4.611154 4.581336 -5.450721 -2.3362398 -4.0295005 3.7842135 2.5516696 5.52524 -4.3619246 7.880657 -3.465609 -5.5210567 -2.0900786 1.7509627 3.8578506 -0.2348462 11.844315 0.0020669084 0.07943471 5.7465754 -5.336457 -6.733411 3.9321952 -3.9648533 -0.25574958 8.806975 6.059453 0.5873531 -3.2810664 7.55254 6.261663 7.0154924 2.7663212 5.564694 -1.5261225 2.57903 -3.1975162 2.9329717 1.158618 3.3410127 2.4619381	(8Z,11Z,14Z)-10-hydroperoxyicosatrienoate is a hydroperoxyicosatrienoate that is the conjugate base of (8Z,11Z,14Z)-10-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxyicosatrienoate and a long-chain fatty acid anion. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of an (8Z,11Z,14Z)-10-hydroperoxyicosatrienoic acid.
71627234	-1.6168891 3.5278754 -2.4509702 -1.2753992 2.4160275 -5.763792 -6.831419 2.3431263 -3.3299117 2.9076657 5.070153 -6.8740788 1.4364644 5.82627 4.768926 -1.268035 1.6032208 1.0932167 -7.510457 2.582406 -4.5864863 -1.2967108 0.5162398 -4.105427 2.1133685 1.1039531 -3.153458 4.8014526 -2.3173037 -3.5984244 -0.74383944 -2.0134666 3.6129231 3.9687169 -0.31726015 2.4364686 0.59446806 1.9717191 2.0344498 -0.80836296 -2.0190814 0.19806549 0.52837175 -3.794158 -0.07241073 -0.79548776 7.5484185 -4.0735927 -1.4421943 3.085819 4.658779 -1.3620026 3.4417374 2.155548 -1.6824322 -0.2926969 -4.682895 -4.038899 -4.3775783 -0.49581587 -1.3443607 -0.07451674 -0.60935897 -0.123214334 -1.6266669 0.48517314 -0.9087626 1.2266669 -2.1862514 3.0476067 1.8291614 1.4768139 -1.1154338 -0.2968663 -2.4858449 -0.54976684 -3.2565596 4.817083 6.90659 6.7293377 2.9549356 -2.8199139 0.48656487 0.10624892 -1.3138262 -0.8296695 0.4729058 -0.329417 4.8805995 -1.500805 -1.7057552 -5.7358356 -1.7034847 -0.4590612 0.56411546 1.225834 0.7280572 -0.9264919 -5.2769322 0.10626959 -2.2019079 -4.191089 -3.75048 -0.47050083 2.9399967 -0.16922736 2.0834742 -4.093855 2.3257036 0.79680985 -3.5160549 -2.0791721 -2.3441386 -1.3516026 6.922569 -1.7001704 3.6924691 -1.2181902 1.1738819 5.0362916 2.6264992 -2.9458175 -4.617267 -1.7066926 5.986857 -3.6896653 4.4615097 4.5600934 -0.49024838 0.72729015 3.1063502 0.6313211 -4.756452 -0.739111 5.2598143 2.6213605 -1.7303585 -3.9402351 0.17675285 3.563165 -2.2549489 -0.9774919 0.82880604 2.671721 6.3143687 -2.342452 -1.0028411 1.5381796 -5.861576 1.7618701 7.600463 -3.4372787 -9.812377 -0.13856262 -3.3048563 0.63857263 3.3328364 -0.38742623 -1.1468992 -5.334838 1.8614495 -1.6716862 -3.2441022 -1.88982 6.621738 -3.532905 6.392577 3.073123 -1.1303512 -2.5698388 -1.0422548 -2.7364326 4.9353 -1.8619404 4.5069866 -2.4101164 3.0287228 -2.0564206 -2.9033792 0.49122694 5.886511 -0.56140715 -3.4100924 -4.3411884 4.12403 -0.2889033 -6.8118787 1.9367753 -0.15324543 0.6290491 7.6964235 -1.2118088 -1.5723829 0.2944399 -6.2777305 -1.7485738 1.4192692 -1.6891365 -0.80190015 -2.6930606 1.5445824 -8.079269 2.1092973 0.82136345 -0.5232186 1.6640332 0.18520111 -2.5290525 5.7440605 3.1226666 -2.7560606 8.44229 2.0595791 2.6757574 4.5073957 1.8934406 -0.9009446 4.455689 -1.3951861 -2.495125 3.2048275 -9.510074 -5.7508464 -3.103583 -5.7901034 0.19505052 5.502257 -4.826587 2.3983212 -3.6623616 1.8191422 9.803422 2.0816367 -2.7468739 -1.5098095 0.9383655 -1.2223624 1.2822033 3.9259787 0.06459829 1.9268535 -4.822672 -2.3635519 0.79820526 -2.785103 -2.458899 3.31424 0.7054755 -3.9058316 3.0190697 1.4299192 5.5884886 5.091371 0.89435625 -3.6527505 0.5678377 2.34146 -3.66185 1.7768061 -6.5969257 0.27979633 -1.9423654 -3.8001802 4.19966 -5.124452 -0.15267277 -1.4842508 1.3719068 1.240014 5.999134 1.672265 -0.6210168 1.2240213 7.0903397 8.975462 -5.2322993 4.6092706 5.5866156 0.2643331 -0.8752826 -4.643604 -7.4934936 -3.4825706 6.3794675 3.658631 -3.4668624 3.4230223 -0.6018402 3.139915 -1.401682 1.9536288 0.85344887 3.864881 -3.4317842 1.9045008 -2.8977728 1.1543213 0.85910684 1.0028385 0.95871276	3,6-diaminoacridine(2+) is an acridinium ion resulting from the protonation of the endocyclic nitrogen and one of the amino groups of 3,6-diaminoacridine. It is a conjugate acid of a 3,6-diaminoacridine(1+).
68289416	-0.5483602 5.1034703 -4.0704455 -2.055822 0.7854137 -5.839897 -9.3376255 3.5937154 -1.8433185 3.552458 6.1465287 -6.4686713 0.15759888 13.873162 1.9662734 -3.3972685 8.703154 -0.77221453 -14.250633 5.939085 -7.7401557 -3.0194132 1.7882305 -7.90567 -3.864893 -2.1736348 1.2300903 9.083076 0.34159425 -1.1759496 0.8402183 2.5626097 5.7251463 7.731215 -0.3374789 5.047908 9.049292 2.081324 -0.95247585 -2.6791 -1.7450933 2.8673134 1.3066158 -8.711767 -2.668604 -4.818449 9.21387 -6.5626707 2.286916 3.196645 7.127906 2.3741584 5.060286 4.322762 -2.7392895 3.1777244 -1.342352 -7.9096904 -4.966674 -2.501238 1.6616307 -1.1012369 -0.29409137 2.2767177 -0.84470785 -0.3713413 1.8895323 1.435409 0.9296247 4.5759163 -0.42243198 2.4260473 -3.1217012 1.5350449 -3.3090243 -0.9654304 -2.1246889 7.6901255 12.5284195 5.093929 4.065545 -3.244289 1.4359567 -0.27374673 0.06943161 -3.5088024 1.2472903 -0.28290352 11.720411 -3.70447 -6.849965 -10.536707 1.7692578 -0.8535557 1.8494372 3.7446332 3.3491592 0.5256575 -4.998147 4.4278784 0.49912786 -6.605591 -3.7433383 -2.5268586 1.0617809 4.1164703 0.5439449 0.8200923 2.5698814 3.5443084 -5.37161 -1.6928449 -4.3929152 -5.622853 4.2406554 -6.0159044 1.4635451 2.602382 1.2760046 6.3034916 5.6507215 -4.191193 -6.647756 -2.5622241 5.531484 -6.6551876 9.632885 6.2303677 -1.7073437 4.853797 6.9068923 -0.70360744 -12.66931 2.3567982 11.731082 5.848674 -1.5960996 -3.941019 2.735468 7.305863 -5.0981593 -1.1093673 -0.2446468 6.9801545 10.396896 -12.514827 -4.8507175 3.6769657 -9.133944 2.878527 6.873844 -7.1963253 -13.965778 5.7519217 -3.796163 -0.7821504 6.4920397 3.3879201 0.18664789 -8.506948 0.649465 -1.3336756 -5.3679833 -3.4985485 2.9481015 -3.9879775 11.483165 3.7069092 -2.1324086 -3.9916835 -0.19346476 -2.0356731 11.202489 -2.5835242 7.522975 -6.5904737 6.470039 0.104601905 -4.57379 3.5161068 10.6822 -1.0837165 -3.427874 -3.23562 7.394171 -0.8095638 -9.061719 3.5937605 1.1547695 1.45407 9.575441 -2.9620013 -1.3112288 -5.2945905 -2.189564 -2.886663 0.5667476 -5.1760216 -1.579124 1.4591753 3.774223 -6.4402337 2.0053644 2.0071783 -3.311285 3.5072308 -3.6459146 -3.6481524 9.531943 2.842262 -2.490925 10.370601 3.0747333 6.0988383 8.610701 3.887968 -3.0458298 5.6397333 -4.23953 -1.636223 5.673356 -12.017192 -9.538944 -2.953827 -9.34949 -2.526515 7.799613 -2.5497973 5.5641136 -4.5668426 4.1386576 14.184934 2.7415826 -4.953601 -2.7599857 2.5725 -2.109088 3.8484926 3.6374524 -1.373818 1.936242 -4.5736837 -3.793075 3.7424488 0.59904337 -0.75588274 5.7845006 2.626426 -7.0317397 1.4684486 1.1801587 9.555208 9.623521 -0.6852381 -9.442737 -0.71547276 3.0402887 -7.0052977 4.627666 -6.7949758 -4.3076797 -0.6275097 -5.3215733 5.1191273 -9.080837 -1.76927 -1.845618 -0.07368991 -0.05241778 4.58847 5.964092 -1.3269944 3.3022604 8.267842 14.212436 -7.109916 2.3504324 5.9344573 0.4295544 -1.0918167 -10.483289 -5.444262 -8.477426 7.873305 3.3182676 -3.0587192 1.9920748 -4.2528453 4.065075 -0.35127732 2.995914 2.5732374 10.98078 -4.414475 1.6125977 -9.303125 1.7452 6.531893 0.54710466 4.672701	Ipflufenoquin is a member of the class of quinolines that is quinoline substituted by a methyl group, 3-fluoro-2-(2-hydroxypropan-2-yl)phenoxy group, fluoro group and fluoro group at positions 2, 3, 7 and 8, respectively. It is a fungicide being developed by Nippon-Soda Co. Ltd (Japan) which has stable efficacy against a wide range of plant diseases, such as gray mold, scab and rice blast. It has a role as a fungicide. It is a member of quinolines, an organofluorine compound, an aromatic ether and a member of benzyl alcohols.
197060	3.4109669 6.12521 -1.5066518 -0.5575572 -0.24228923 -4.101819 -7.7691774 0.0030170083 -2.2861094 2.4855494 5.452961 -5.64926 -0.13121532 13.478675 2.281415 1.5394285 7.237585 1.6382401 -7.4789777 7.8016186 -5.0854883 -1.5680566 -4.492801 -5.6712785 -3.8761787 0.36433357 -0.60101104 10.276672 -1.039122 -1.6558237 1.1533839 -1.2479682 2.0433419 5.747608 5.9356666 -0.55557525 0.598309 4.6225505 -2.4537814 -3.5774438 -2.8729706 1.7397306 3.184011 -2.3416917 1.59583 -4.062009 4.5331426 -3.5160892 2.030102 3.455146 4.3547773 -5.0568156 2.9821336 1.1863859 -0.33304983 -0.35510334 -3.6971364 -1.7162422 -5.8071723 -0.25771824 -0.611324 -0.44366443 -4.1423473 8.300826 0.16834897 -2.6993594 -1.9511647 1.7503821 1.1149049 -1.6094815 -2.0543275 1.745248 -1.2062544 -1.3132958 2.0479014 -2.9743588 -5.011465 10.4371605 6.6931925 5.761357 -1.2041229 -3.8326092 0.9395264 4.685059 -0.36390102 -4.663955 2.3400834 -4.185346 10.929783 -6.1434846 0.7186976 -0.8928473 -0.83496445 -0.14745341 -2.5774739 4.8914037 -3.2471862 -0.32490134 -2.5234985 -2.1001008 -0.01952709 -6.672645 -7.8882656 -1.7266319 7.1397085 3.4277039 0.10249546 -6.850048 -3.4739866 6.580716 -2.367831 -3.256821 -0.8132285 -0.84453267 10.769438 -6.893466 1.9631759 1.4415087 5.806551 4.747649 3.0571225 0.8735396 -6.8134966 -0.20751615 9.33821 -10.222319 9.293471 4.484862 -1.3623844 5.4524536 4.6964226 0.019477328 -11.652551 5.124135 10.145165 3.8699803 3.5397763 -0.3200541 3.097781 7.5814385 -3.3071914 -1.0682254 0.871173 3.7170162 5.8533807 -0.38520133 -2.8189814 5.17241 -4.645188 3.8531778 2.7078261 0.95554936 -11.422451 -0.81719893 -0.9167967 -1.3259528 6.953587 1.6609641 4.165352 -6.084497 -7.672766 -0.22635119 -6.9792733 -3.7331834 -0.2557322 -5.2029195 9.318912 5.6262703 -5.1495266 -2.1250668 -2.174506 0.855554 4.11845 -1.4368261 1.2651243 -1.6129841 0.7281117 5.0199766 -1.7789688 3.7404506 3.6937973 1.7922431 -3.8651423 -0.7250545 5.8516793 -5.7418127 -3.1760476 0.7061675 0.12819934 1.8077683 6.262164 0.27645493 0.5835646 -2.2303176 -3.4612248 2.4202743 3.029079 -2.602981 0.0746817 2.4216423 6.177866 -3.73253 3.2425663 2.009113 4.156424 3.3834386 0.5806024 -1.6077085 1.7535172 4.4904594 0.4870742 2.4972892 0.30612975 -1.0630064 5.1190395 2.4211357 1.3726969 -1.5978382 -4.0921063 -1.9450254 4.4343886 -9.337543 -3.5611768 -3.0402496 -6.209611 -4.056883 0.53553146 -4.75567 0.93489903 -2.056984 2.4356027 1.0639083 4.0540404 -0.4421118 -0.36522058 2.0465167 1.3309557 1.802444 -0.23525442 -1.6148664 0.18985435 -7.405543 -4.000038 0.36707586 -2.627069 -2.8165524 2.730441 2.047979 -2.2167737 -0.86803555 4.053889 4.099842 3.798214 0.6457392 -1.6037956 1.9222705 3.3206003 -7.5899467 -0.6783383 -3.82153 -3.0313096 -0.8844958 -7.2487397 0.9602254 -9.571136 -1.5661993 -2.7325678 -1.9456717 3.4399295 3.6894374 0.5172827 -3.2262785 -0.8596392 5.420148 9.595529 -4.2797227 2.3797333 -0.19342172 -2.0642235 -4.5932045 -8.440723 -6.6069727 -5.729675 4.8797398 2.5506365 -6.765505 -1.3688099 -1.777884 5.7340035 -0.208803 -1.2620096 -1.5664506 11.792954 -3.2120883 1.4675914 -5.6799383 0.97657055 -2.887767 0.52970874 5.3342733	Ibogaine is an organic heteropentacyclic compound that is ibogamine in which the indole hydrogen para to the indole nitrogen has been replaced by a methoxy group. It has a role as a plant metabolite, an inhibitor, a hallucinogen and a oneirogen. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound and an aromatic ether. It derives from an ibogamine. It is a conjugate base of an ibogaine(1+).
6436605	-1.0049793 4.0928283 -1.5435673 -3.288278 -0.22559151 -4.8501635 -8.505215 2.9568233 -1.7883444 2.317667 8.101927 -4.4806576 2.2591488 5.849469 3.1996028 -0.8957683 4.2866907 0.70606446 -13.241784 3.848286 -6.95798 -2.5456553 -0.72432405 -6.562061 -3.9100053 -0.7096046 -0.10893783 8.94746 -1.7822428 -5.2374845 -0.19622995 -0.7971083 5.0461698 7.2908735 2.9177964 5.608198 6.0637794 1.6010536 1.3681748 -0.97602665 -3.712404 -1.2474723 0.7726247 -6.007389 -3.0958354 -1.0624939 7.4712186 -5.9542975 -1.2808 2.2190738 6.239434 0.99324626 6.7454805 2.3994682 2.2441134 4.5062656 -2.694276 -3.2075124 -4.2604537 -2.7469692 1.4969414 -2.0688164 3.0276415 6.0930176 -1.7422273 0.24332224 2.1474683 0.8902344 -0.43329078 3.0168586 -0.589015 5.3423514 -3.489522 0.6739588 -2.063762 1.8776207 -3.9050453 3.2523441 7.8820567 6.065495 1.8468779 -0.5401436 2.7727683 1.9618504 -0.80857617 -2.278829 2.6243522 0.86297894 8.156857 -2.7303922 -2.4097228 -6.997767 2.5311527 2.029257 0.21624303 3.9860017 -0.5628176 3.3594773 -4.1680665 1.325405 1.6674184 -0.7048382 -2.5545022 -2.054673 1.1093714 -0.27204525 -1.7478992 0.46317074 1.559869 5.9937844 -3.6978233 -6.4619584 -5.594118 -6.6045547 2.2088938 -1.5522878 1.7971607 3.6936831 1.4358082 5.191859 2.8378706 -5.1841974 -3.4396324 -1.024436 4.067724 -5.160783 7.048523 4.740303 1.0975075 4.8438106 3.1833267 -1.9075241 -8.69001 4.02857 6.794922 2.7040284 -1.8001393 -2.5497775 5.995225 4.2484765 -1.3009038 -1.1189673 2.7560756 2.3768678 7.776508 -12.408903 -4.167326 5.420845 -8.1284485 0.60383105 5.2920656 -4.0073733 -9.76905 2.7958875 0.32087576 -0.36439794 3.1945066 1.6331859 1.6175154 -5.5176167 1.1515812 0.14681834 -6.100289 -3.1195312 0.81348765 -3.6815143 12.120637 5.3320045 -3.5489154 -1.834772 -0.6643767 1.1503686 6.099329 -3.249388 4.292066 -4.4320245 4.8243437 -1.3288437 -3.4362578 0.57895595 5.63039 -1.5440713 -3.1991878 -1.8724312 5.989666 -0.5750726 -6.96127 2.6313143 -2.2600203 -1.299731 9.654164 0.45940146 -0.6925646 -3.6173909 0.5770033 -0.27663198 0.6534543 -5.8079276 -0.24519826 -1.46564 5.0311112 -5.754127 3.5818892 0.52366704 -1.4516675 3.1643097 -0.8448901 -3.2623332 7.1497426 1.031398 0.38086504 7.2234435 4.078928 4.6424494 4.497466 3.6435373 -1.7708575 3.586094 -0.28345793 1.2452209 5.2444253 -9.618341 -5.207512 -1.8705684 -5.3358088 -0.4470073 3.1469207 -5.3410335 3.7885802 -3.0106566 2.7487764 8.579194 1.9999855 -1.1450706 -0.32429108 0.70922226 -0.22162756 0.9780667 -0.46324047 0.35124356 1.0804594 -3.458526 -0.87098277 0.8411424 -0.66656375 1.2917988 3.6676102 0.5085478 -6.1621776 0.07391118 2.8740668 7.081587 6.801639 -1.2214179 -5.348709 -1.1204311 2.7219794 -3.2605402 0.8918385 -3.834504 -1.4620235 1.2259398 -4.0088544 1.7372823 -5.754361 -1.991859 0.11387572 1.4905773 2.951579 2.0565562 2.2599044 -2.9703686 1.6204773 6.4020033 10.115721 -6.9699454 0.3453047 5.4196925 -2.772667 -0.09093566 -6.8344464 -3.4437847 -5.494957 5.2582617 2.7816925 -0.4321797 0.7046173 -2.6863074 2.7181437 -0.31343627 4.804691 3.6779888 5.106616 -5.9600196 2.403064 -3.866139 0.784528 6.8863835 1.137031 0.39993405	(1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol is a member of the class of triazoles that is 4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol substituted at position 1 by a 2,4-dichlorophenyl group. It is a dichlorobenzene, an olefinic compound, a secondary alcohol and a member of triazoles.
121225521	6.1901054 11.144819 1.8296204 1.6366633 1.1874692 -14.664264 1.0664563 5.847669 8.090183 5.2678566 3.6687162 -4.450955 -2.9366076 8.170097 2.0265872 -0.9262013 5.1311774 -1.4085056 -18.89928 11.351332 -6.7775474 -11.171157 -11.106214 -3.0501397 -10.796107 1.9279219 0.12588717 8.185208 -0.67086613 -4.5133963 0.15367316 1.7808453 2.5291524 6.6589155 14.022725 0.23587942 0.011013515 7.9265814 -1.3272123 -3.8876793 -9.282678 6.118385 -0.7745439 -1.5934606 -6.422814 0.7781244 2.8037891 0.7945603 -0.47182134 6.586534 7.706978 -4.8030005 5.9546323 2.3649542 10.744427 -2.5345206 -2.8639581 2.4491699 -6.9199514 -3.7657068 4.6742253 -5.1051555 2.891082 11.518501 -3.4384391 -0.95276207 1.8506304 2.7531652 4.271241 -4.7238297 -0.2736107 5.039131 -9.628137 6.1722994 3.3178148 -0.32295394 -11.879873 9.448321 -0.5592423 2.3450704 -4.639777 -5.672866 -1.11656 0.75237703 -0.8977871 -2.5190935 10.110404 1.235443 7.8357673 -4.584221 -1.133839 -0.22306213 2.637722 0.44171268 -3.629911 -0.656782 10.214774 -2.949727 3.8670926 -4.0166616 6.934042 2.760207 -10.20708 -2.3800716 4.072777 1.2105529 0.98762965 -2.3418372 2.5415912 7.8218412 -6.991782 0.041635543 2.0455282 0.034008414 10.553719 -4.6779137 -3.7911766 -0.6733339 8.819768 3.8016074 7.4903917 1.6680198 -15.304099 -0.7137078 5.2197676 -13.666686 12.725023 7.2124696 -6.002836 8.342668 2.5453446 3.9700294 -10.7031355 10.965171 16.88565 1.1719816 9.836417 0.86822444 9.268192 10.432325 -0.7772384 0.27259853 0.049680702 4.26853 15.1999445 -5.352826 -4.688429 15.325696 -10.025354 3.77615 8.93378 3.4406037 -11.757753 -1.1000471 -1.644057 6.4611387 13.827495 11.252591 12.728959 -4.7033057 -12.050206 -0.22403683 -12.0597315 -0.41771847 1.049306 -4.393401 19.853497 5.3561788 -9.149514 -1.9800195 6.4722333 8.282526 6.574257 -3.0836327 -2.8186548 -0.28949136 12.447886 6.835695 3.6973836 3.6192107 -5.1416183 1.5702413 -6.195062 -0.0146318935 4.6644416 -0.6625508 5.0250707 -7.906206 1.3301865 -2.8432012 4.987708 6.412096 2.7310627 -0.36048797 0.013871983 7.9593606 2.2216918 -1.2328287 -3.841584 2.2836995 -3.2438416 -2.2918596 6.743017 8.508605 7.9014006 3.0932262 -0.6602405 -1.659018 1.7476703 8.529772 4.3403163 -1.4859538 -6.6043706 -1.3346198 -3.6177006 5.549589 -0.36483687 1.9821508 6.47833 -3.6595151 -4.735966 -4.8804536 -0.55142117 6.1269884 -3.0027466 -8.866294 -8.672755 0.880345 2.7091403 -0.22199938 2.059063 2.4349368 1.5645294 2.752873 -2.8667064 0.21893771 10.469615 -1.711359 -6.8046308 -5.615847 -2.0720026 -1.7138159 -1.2647711 -0.078272566 7.2886143 -0.86441934 -1.6020149 -4.780872 0.35246015 -3.237094 3.651792 2.2705262 -1.6057271 1.1467944 3.8794591 7.7057047 -0.8864645 -12.7482395 -5.3974795 1.9818063 -5.5492897 -2.6680655 -0.18692045 -0.6151533 3.0791214 -5.055394 5.0810103 -1.2448106 3.7168684 -1.2083019 0.14626247 4.5303583 4.40272 -8.569454 12.220913 9.60757 -0.29652515 -11.011105 1.9199611 3.005569 5.248231 -6.5923066 -2.9210432 -0.114432245 2.8170612 -10.689363 -2.3955965 -5.455508 5.94118 -0.8371811 0.9081624 -7.4238434 11.142033 -1.4146594 2.4126136 -8.67632 -4.409626 0.75880885 4.3804636 6.275459	5-O-phosphono-2-deoxyribosyl-(3->5)-2-deoxyribose is a 2-deoxyribose bisphosphate that is 2-deoxy-alpha-D-ribofuranose 3,5-bisphosphate in which the phosphate group at position 3 is esterfied by a 2-deoxy-alpha-D-ribofuranos-5-yl group. It has a role as a Mycoplasma genitalium metabolite.
40854	-2.335563 6.1801095 -2.1928911 -2.9040601 1.9018444 -6.149381 -5.807272 1.6823523 -4.8686438 1.9441706 5.6193337 -5.571743 3.1075494 7.22296 3.4705899 -3.4295957 2.2545447 0.6071278 -9.045707 6.151189 -5.350669 -0.17159416 0.5616842 -6.4146924 -2.0786042 -1.458885 -1.1536431 5.102822 -2.5030007 -4.8561487 -2.5296926 -0.69796574 2.83351 5.981713 0.87512445 4.692522 1.4305272 3.4082522 2.834597 0.47332904 -0.5391959 2.8979626 -0.13699386 -3.037569 -3.043121 -3.9109502 7.057091 -3.249693 -0.9588593 3.0070064 6.799218 0.22074133 2.738478 3.8872337 -0.7462692 -1.3360863 -1.2495797 -4.7336082 -5.9236774 -0.7537864 -1.772827 1.1110963 0.36539558 2.5804312 -2.7127542 2.848899 -2.4316852 1.4978449 -0.78970855 2.2734041 0.21722522 4.287705 -3.8764954 0.09721916 -3.2441745 -0.22023506 -5.6239104 5.1094794 5.00774 7.864269 1.2239132 -4.2198534 1.4807594 2.649682 -2.1347873 -0.9556744 0.273693 -1.1498742 5.5074778 -1.42779 -3.5814214 -5.2185063 -0.83534926 3.350063 1.3041927 1.6350849 1.0607525 -1.6407303 -5.2744308 0.6706499 -2.3878143 -3.5639913 -4.345981 -2.3595283 3.3218796 0.0018112957 1.9623523 -5.9203415 0.6967282 4.435443 -3.4929383 -4.5556407 -5.9500012 -2.0171142 4.8471117 -3.107768 4.889168 0.83825034 1.1382736 4.8340898 2.9803364 -2.3947525 -6.7748375 -3.1897786 9.242314 -6.428298 7.7314425 3.7159462 1.0294418 2.3893094 6.108302 -1.3369306 -7.831908 3.6753979 6.121629 2.6418684 -2.564131 -5.1062217 2.392429 5.5401273 -2.8141859 -1.6403701 0.63219345 5.049806 10.205347 -4.0689864 -2.3820772 2.4466364 -7.220154 2.0407565 7.8567934 -3.3478222 -12.03302 2.0540981 -2.1878881 -1.0231673 2.3950007 0.0481482 2.154652 -8.808323 -1.4504441 -0.63406074 -5.58215 -2.7665448 5.5865498 -4.7368913 9.8326645 4.8808455 -2.9684553 -2.396135 -1.4082264 -2.5096111 5.9789705 -1.0507094 5.973808 -4.338095 5.199844 -0.12621303 -4.042362 -0.31913877 7.8644185 -0.065155946 -1.9135624 -0.64634573 5.717144 -0.7875187 -9.154451 3.4773617 -0.45812738 -0.14197521 10.287819 -1.7615216 -0.7085465 -4.8505106 -5.164129 -1.6451497 3.7177463 -0.7135905 0.01860419 -2.559545 0.8750799 -8.266187 2.9491684 3.1365445 -0.56045187 1.6850867 0.5143593 -1.0542104 7.265796 4.3661437 -1.8599408 9.141905 2.5910363 3.0949934 7.104657 3.5846696 -3.821954 4.659955 -0.8754927 -1.9596771 3.1332564 -9.705348 -6.1146975 -3.2841344 -9.444421 0.56320477 7.171345 -4.2595763 0.78017193 -2.8579063 0.68504906 9.774709 0.66845703 -4.2655034 -1.5378911 2.0476098 -0.7625211 0.4793739 2.2696807 -0.004117537 3.235783 -5.2427073 -2.7089894 -1.7060355 -2.4987638 -3.1666486 4.339954 -0.7891905 -4.1204944 3.693011 2.0502088 5.4760427 5.0805 -0.6934709 -4.4116006 1.7685387 3.9624834 -5.031178 0.92435884 -6.190309 -1.3734698 -2.821742 -7.6255474 3.9307976 -6.0132914 -0.20671207 -2.355866 1.89589 1.9984318 3.7333808 0.9857306 -0.5690688 3.1955857 7.972214 9.445612 -5.9173784 4.7609453 4.791712 1.5561657 -2.3074875 -7.727592 -7.5634108 -5.8441195 6.8034616 4.7330203 -1.7214395 4.8623304 -1.1653244 4.496744 -3.3211417 3.4675956 0.6894364 6.7278614 -3.919648 1.6715835 -3.0912595 0.3690415 2.1414714 0.25830358 3.4745233	Oxfendazole is a member of the class of benzimidazoles that is fenbendazole in which the sulfur has been oxidised to the corresponding sulfoxide. It has a role as an antinematodal drug. It is a sulfoxide, a member of benzimidazoles and a carbamate ester. It derives from a fenbendazole.
440080	-0.6270055 9.64159 8.051242 -2.7881484 -1.7373323 -21.293213 0.6243413 -1.8167306 14.023609 4.956549 1.1466371 -6.263593 -9.259557 9.0517025 4.615371 -2.4609683 9.2255335 -7.661214 -27.218437 12.21457 -4.208259 -18.211184 -13.137451 -4.62764 -10.857698 3.9278176 2.485677 8.744242 1.4046193 -6.79392 2.5771136 -3.5314357 3.164447 9.489159 19.151644 -1.2537283 -6.2743387 12.216523 0.83083624 -1.6727649 -12.757112 3.9920857 1.6255664 -1.2728722 -3.4576766 0.07665106 -2.306133 8.75528 -2.132937 20.185122 7.228539 -4.4158716 9.449375 0.81315994 12.388909 3.5636601 -6.2505007 11.381794 -3.7762294 -3.061979 6.138124 -9.2333765 0.6744393 10.463534 -4.4398427 -2.8812065 3.111832 4.3174477 -0.5461684 -9.64474 -1.3904895 4.9822035 -9.407078 4.4552064 2.8222532 -5.6892815 -13.34247 14.827496 -2.5056078 2.6606328 -5.945241 -7.2843013 -5.5603747 2.3260252 3.0657802 -2.1033335 11.824438 3.3082342 10.349452 -3.5689092 1.9680189 -0.6328668 -0.89700556 1.3734565 -0.54166126 -2.1295319 9.405152 5.9752493 -1.9294789 -3.2409163 10.822889 -1.0511218 -15.331234 -0.1257301 9.543185 6.241994 1.9913831 2.1799119 2.0257964 6.0993676 -6.7735963 7.393713 7.3945017 -4.152665 19.420212 -10.712795 -5.8113074 2.3125029 10.795025 9.775058 10.278121 3.5704017 -15.875624 -3.1750858 6.6888742 -21.966764 13.834403 9.545493 -11.020228 10.587669 -1.7730784 5.4338036 -13.080614 16.123947 26.02074 5.3365455 7.5340405 -2.278113 19.509167 14.256174 -9.379337 2.0918725 5.3583446 3.08312 23.273533 -10.642126 -11.179534 17.360386 -13.187175 2.8480763 8.591409 6.1780086 -12.854492 4.263429 0.79429024 8.907971 20.02951 12.813661 21.247026 -5.2997804 -17.309183 -0.07973598 -8.680248 -3.7506723 3.756347 -1.8744259 33.250465 6.4482784 -11.78807 1.1598758 9.172278 12.567906 8.872922 -4.9330206 -5.46633 1.342327 15.015691 12.036125 -3.6281545 -0.62044644 -13.067488 0.71676356 -12.383703 1.4486959 2.6996832 -2.318544 4.312486 -7.063632 3.8912318 -1.5300272 8.881765 7.371259 1.2241756 6.6303678 2.2449632 8.756277 5.9508996 0.60426074 2.9039307 2.41897 1.5332469 0.7391867 6.380837 14.827027 6.906997 -2.9519045 -0.4077395 0.29737395 1.3959218 10.117919 2.3695922 -2.204339 -9.854228 -7.8429966 -5.245048 6.4736476 -3.697121 2.7565002 8.949496 -5.287964 -1.4565756 -4.0483265 -0.78449893 12.5527525 -5.068302 -11.536486 -10.670524 3.8387635 6.0861397 4.618457 2.547877 1.8395946 3.7942922 3.8936245 -4.4464154 -1.7997812 11.88962 1.3283932 -17.040585 -7.839799 -3.3557856 -2.441461 -4.820633 -0.79594433 9.588104 1.3023224 -0.9887908 -6.1806164 -2.9075108 -2.1146204 3.2099419 3.4337952 -8.478614 5.6225204 9.410768 8.99658 -1.0724244 -15.328015 -7.6918063 4.368368 -9.840851 -6.47373 5.003174 0.96112835 3.6145535 -6.3698654 7.865357 3.129264 7.8190475 -4.2245126 2.1335742 1.7906077 -1.518454 2.667035 18.133028 18.82907 -0.38593793 -5.0762115 5.3079553 7.117446 0.59098977 -4.4646 -1.7853843 -0.52594554 10.178002 -9.563434 -8.664049 -4.251973 13.806856 6.087017 5.6942153 -7.098481 23.519255 -0.019355988 3.6133652 -17.827202 -0.72228974 -4.6565814 12.193319 6.894268	1-kestose is a trisaccharide found in vegetables consisting of beta-D-fructofuranose having beta-D-fructofuranosyl and alpha-D-glucopyranosyl residues attached at the 1- and 2-positions respectively.
53477666	4.3953533 14.8971405 -0.076479174 1.4880836 4.545932 -17.826883 -0.117118046 7.9945817 8.355348 5.79126 7.5919785 -8.794386 -3.7343009 10.81492 1.9507408 -3.4710698 5.1061435 -0.563136 -20.743385 11.039832 -8.015125 -9.192936 -10.897942 -3.382815 -9.986736 1.317128 -2.873319 8.527479 -2.9245012 -7.599289 -0.66367865 1.9487882 2.2694304 7.603625 13.908393 1.4653461 2.3964913 7.2775407 0.5371475 -5.1260204 -6.8133388 6.6610293 -3.4561813 -5.485584 -10.687259 0.27894884 4.499988 0.49640614 0.26705062 4.634854 12.242065 -2.793253 5.4228945 5.4172826 10.519532 -3.8557029 -3.5079935 -2.7858646 -8.60686 -6.299121 3.5622158 -5.8917956 6.0761333 9.398746 -4.29406 0.3769208 2.146892 1.7988911 4.830386 -0.27930984 2.3904014 4.527032 -13.577678 6.2923894 0.54840326 0.9440552 -12.597508 10.265664 1.8508322 3.1585665 -3.1526492 -7.2732115 -1.0173558 1.907437 -2.6027281 -0.64201283 10.512222 4.2822843 9.144665 -6.949062 -2.6942003 -3.4204667 4.45446 0.71773213 -5.3517256 0.07203701 10.633677 -2.618781 5.3603334 -0.95153326 6.5520964 4.274361 -11.165715 -1.2569646 1.7439979 -0.6333446 4.7374744 -1.4729956 3.5273602 11.719215 -9.506506 -2.6678848 -4.023933 -1.5518783 13.342528 -1.9312356 -2.0254078 -0.89610326 9.627271 5.117778 10.505636 -0.4855391 -18.33249 -0.053809743 7.1662087 -12.669015 17.441555 10.056247 -2.8685088 12.981955 4.747439 4.107646 -12.581367 11.330926 20.222057 0.8249253 10.262447 2.3579314 13.119448 11.348374 0.23998336 -1.8673277 0.023812175 5.923253 18.900578 -7.647225 -3.5918136 18.40806 -13.036068 3.9844131 12.064792 1.4743161 -17.512691 0.1180221 -2.8978903 7.2648053 14.152244 13.152843 13.098805 -7.5450253 -8.08425 -1.004472 -16.949682 -2.5586119 4.3285556 -7.5921574 23.746906 5.6605563 -8.915075 -2.3788173 7.8072867 6.713914 9.466099 -4.0614886 -1.5539593 -3.5405285 15.368488 4.5808268 4.713669 3.2703142 -4.859377 0.23564592 -5.32247 -2.8361187 7.046028 -1.1360879 2.7781937 -5.317277 1.7928349 -5.192812 8.916274 5.5278683 3.890741 -1.0476508 -3.2357056 6.9973516 3.1789231 -4.208053 -5.3611717 -0.6008765 -5.9847 -6.6637073 7.0613837 10.407908 7.030308 4.186258 -0.4139053 -3.4166837 6.677806 9.033263 2.358976 1.4808629 -2.59599 4.0239043 -2.6911106 6.6878085 -0.5602522 6.186083 8.225292 -3.2721746 -4.875704 -11.343072 -3.6895268 4.4898753 -7.2186866 -8.06577 -6.6833963 -1.8712809 2.9111383 -2.922756 2.559713 7.445555 0.0059116036 0.97627884 -4.666859 -0.7165088 10.937915 -2.7314494 -4.7448673 -5.2728596 2.232262 -3.2958305 -2.413646 -2.373443 6.7304974 -2.4804587 0.6785964 -5.6910777 0.25709924 -1.526439 5.6209455 4.587641 2.9141538 1.6818713 2.901568 8.998418 -2.0244293 -13.024218 -5.226466 0.08972369 -3.4046237 -1.986788 -3.0441616 -0.15935878 4.56297 -4.61631 3.6544092 1.0455552 2.4522076 -0.7790065 0.7248175 4.529584 6.5129323 -6.9266386 14.74563 8.787568 1.0147114 -10.962776 1.4442607 3.7779672 5.174382 -8.348471 -6.0086555 0.52567965 5.6130657 -9.456024 0.67428756 -7.1967945 4.250299 -1.896944 2.7780857 -6.018838 10.817692 -5.2994914 3.0797107 -8.340842 -5.701387 2.4949222 2.7001276 6.009407	Ethyl-CTP is an organic triphosphate formed by condensation between the gamma-phospho group of cytidine 5'-triphosphate and ethanol. It derives from an ethanol and a CTP.
54672241	0.017907262 3.8177164 -2.373663 -2.018408 -1.1337948 -2.6647074 -2.864182 1.3505974 -0.36442056 0.49478343 5.2893424 -5.2046304 1.6039203 8.770248 3.6999896 -1.1004274 5.0664287 1.566572 -8.581039 2.2475464 -0.94114745 -4.676297 0.5077103 -2.8347354 -0.24335921 -0.16981481 0.02476943 7.2907314 -1.1405733 -3.260101 0.53397584 -1.8586401 1.9125942 4.01861 3.0588121 3.9010906 -0.12819782 2.118478 0.78669477 -1.6971519 0.05952753 -0.78152126 0.16483966 -5.926342 0.5797149 -1.4240791 4.4271417 -2.184667 2.5053675 3.9677312 3.9837835 -0.25224978 2.972773 3.9196784 -0.6401308 1.5277555 -4.2504177 -2.68727 -0.90268415 -1.3639811 -1.4210724 -2.4161124 -1.7447485 2.417499 -0.2497245 -0.66550386 1.8598634 2.8748846 -1.6439248 2.4136612 3.0754695 -2.3033283 -0.6102827 -1.0716527 -0.66958165 -3.12643 -4.260565 7.39733 6.946944 5.360624 0.61472696 -1.9632804 1.1002679 2.272023 0.44033703 -0.77978694 -0.30546623 -3.504394 6.7574654 -3.6198652 -0.94828147 -1.5731602 0.50825596 -1.1666192 -0.32470924 2.4711447 1.3661553 1.8929577 -1.9666085 0.28785247 1.0112371 -6.506874 -5.929125 -0.5769783 2.1691265 1.5964789 -0.3936959 -1.1423609 1.1571054 -1.4006624 -2.6495783 -0.80524784 -2.3789024 -2.250606 3.185585 -1.3095624 -0.7752984 -1.0758814 2.3398678 5.194764 3.926364 0.36892587 -2.8828037 -1.615417 5.9414973 -6.1298347 5.4057612 2.4828324 -2.8885016 3.063464 2.4163768 -0.57984865 -6.563064 -0.25895134 7.611454 3.7669563 0.14838466 -1.2862736 4.1661277 6.459301 -2.59305 -1.5720223 -2.3238611 3.2342782 5.041041 -4.504614 -2.450463 1.775248 -4.993511 -0.6719266 4.1953588 -2.509521 -12.275383 2.768417 -1.4826432 -0.25726992 3.9580135 1.7880322 -0.30481896 -4.8444743 -2.2310705 2.302952 -1.7651994 -2.9710977 4.7867036 -1.4757811 6.631701 4.6728373 -1.8368104 -2.8635173 -1.0606489 2.3614054 3.8799646 -1.1029415 -0.54832256 -0.48051196 3.424103 1.4433405 -0.94318765 3.540372 1.1291833 -0.7379062 -6.058289 -3.5047467 1.4851034 -2.1856937 -5.3251395 3.365064 1.0965369 1.1269816 2.3724313 2.1452355 0.63687545 0.5523655 -3.1348028 -0.78923374 3.093399 -2.9527748 0.49708563 0.2297713 1.4166833 -5.1985083 1.4376014 2.6932344 -0.46407574 -0.24022792 -0.6869001 -4.0037704 3.6971335 -0.25967318 -0.6036646 5.165834 2.099686 -1.9339961 1.9332156 -0.49887305 1.3228753 1.7049515 0.2455607 -1.6806759 0.89160883 -3.8666997 -3.1242077 0.9530393 -4.8945775 -1.4320436 3.4000545 -3.933516 1.5880281 -3.4466004 4.158669 4.427793 3.717782 -2.4884112 -0.70094395 -0.050753348 -0.5599907 -0.31127986 -0.5045182 -3.3401685 -0.9229435 -4.7734976 -4.016461 -0.44809946 1.1181164 -0.96458054 2.3343577 0.35563764 -1.7113454 0.53136754 2.2373323 4.6416526 1.7081304 0.42066634 -0.45645744 -1.8230549 3.3861082 -2.3353736 -0.9740809 -4.7732077 1.4422946 -4.696923 -3.7747037 0.9046041 -3.8881884 1.3860693 1.9449906 0.3597986 1.3172725 2.6657116 1.581062 -2.0605896 1.120325 6.7286644 3.9083176 -0.8607923 2.9644012 4.281073 2.3725793 -2.1471403 -8.202042 -2.6758573 -3.06431 5.154753 4.757855 -2.8574512 0.1101422 -0.38314545 5.6967926 1.6433865 -0.02284269 1.709532 4.944016 -1.7915871 2.3356245 -3.9075954 3.2983255 -0.22582285 0.65074986 2.8327217	Purpurester B is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methyl group at position 7 and a propylidene group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite and a Penicillium metabolite. It is a gamma-lactone, a member of 2-benzofurans and a member of catechols.
667639	-0.82355475 2.5384328 -0.6391094 -3.8425224 1.7732177 -8.033884 -4.8567433 2.270407 -3.3719687 2.3276365 9.6305485 -8.020363 3.750104 8.673468 7.542431 0.21308658 3.972458 0.751155 -9.396749 4.8454337 -3.581441 -5.422194 1.6311749 -6.8955283 1.5458723 -0.496692 1.7167999 7.9381075 -3.229593 -2.215674 -0.6312289 -1.8181444 3.0018044 3.0408387 1.0772518 2.8863537 2.6513467 1.7464321 1.059916 -1.8158753 -2.0700765 0.54101694 0.3809141 -5.91051 2.4184437 -0.95607936 7.2447133 -3.1063294 1.6885456 5.4834776 5.3294373 0.89824176 0.48245472 2.0956197 -2.7446387 1.666472 -7.237621 -1.6716748 -0.21654889 -0.89467365 -3.683016 -1.1097839 -1.0814902 0.9415727 0.4772296 -1.1909524 0.16273299 -0.12709117 -1.5143225 1.3228515 4.3816366 -0.3793791 -1.3118579 0.89075536 -3.3473 -5.0188665 -6.506404 9.167827 7.3253536 6.5691905 3.1504564 -2.863948 -0.71804386 -0.7116383 0.0005880594 -1.3418496 -1.9812859 -3.2185338 8.395036 -3.5017316 -0.39677188 -6.473011 0.34406835 -0.34488246 1.2892411 -0.52542734 1.6132667 0.4083608 -7.6606154 0.9319645 1.6466129 -5.7917247 -5.9607224 -0.99233747 3.4838605 1.8073418 -0.8476867 -4.216315 2.8866816 -2.2873483 -3.2801626 -2.5242205 -2.3586144 -1.8645282 5.864762 -3.636732 1.8400493 -0.26662868 1.3648269 6.700272 3.9551198 -1.0313694 -3.4949803 -2.5241988 8.084621 -6.384334 2.9265966 5.887003 -3.1782556 0.72862774 1.2132273 0.031754285 -7.1943107 -3.5886002 7.2721295 5.435239 -2.1165888 -5.4073668 3.6001596 6.1035705 -2.6747026 0.7530168 -0.77683765 2.9267626 8.569569 -7.9004717 -2.427941 0.000106841326 -5.199037 0.99347603 7.389741 -3.3291306 -11.988708 2.8751163 -2.5347507 3.042567 3.276274 0.33665487 0.050752655 -6.803881 -1.6155969 0.04635127 0.38391507 -2.8080385 8.230233 -1.2301022 8.080091 3.9379146 -1.1716208 -4.753213 -0.9981997 2.4876072 5.509222 -1.1100934 1.4800936 -1.0118271 3.9011123 -0.80805475 -4.0790977 3.6164596 4.5367813 -2.336999 -9.007383 -3.7911825 3.1972861 -1.9391041 -5.9570484 0.7995077 -2.2494476 1.8410738 5.7825003 -0.39415658 1.342185 0.6367249 -4.9219265 0.9548767 6.136645 -2.0050442 -0.23127177 -1.5769812 2.9758856 -6.86112 2.727493 1.5142381 -1.6694491 -1.8766731 -0.6777706 -3.551014 5.3811536 1.0751109 -0.8126502 6.2508764 1.8347418 -1.711844 4.107621 -0.3694108 -0.83502585 1.6862142 -0.7286028 -3.863824 1.8643916 -5.7223377 -6.702299 -1.5951236 -5.1457853 -0.23364933 4.240123 -1.7719815 0.08046037 -4.070554 4.025095 9.032621 3.0817037 -2.423985 -4.377531 -0.8200541 -3.6050537 1.0180185 -0.20085788 -3.4320025 0.1721983 -3.5058572 -2.11115 0.071760714 1.7363825 -0.120968096 -0.20672655 -0.26603636 -2.2329617 2.4820673 1.1930083 6.8556314 1.1128743 1.3169833 -3.219854 -1.5585595 2.7235062 -3.985203 -0.44347942 -5.1291556 0.49391937 -5.7713394 -6.549849 2.1661572 -7.7330704 0.64756036 1.4484649 0.50163496 1.15622 3.990006 1.6853998 -3.1762977 -0.63181967 9.0605545 5.2556477 -1.9948747 3.9698663 6.64815 2.6218011 -0.6439759 -7.2094054 -4.677943 -3.5018675 5.640435 5.636381 -4.3351893 3.9745462 -0.2326343 5.3820953 3.040198 -0.25385505 1.1755774 4.0206475 -0.16709305 1.5602901 -3.9926453 3.2743347 -2.5843172 2.4687493 2.6955488	Piceatannol is a stilbenol that is trans-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 4, while the other phenyl group is substituted by hydroxy groups at positions 3 and 5. It has a role as a protein kinase inhibitor, a tyrosine kinase inhibitor, an antineoplastic agent, a plant metabolite, a hypoglycemic agent and an apoptosis inducer. It is a stilbenol, a member of resorcinols, a member of catechols and a polyphenol. It derives from a hydride of a trans-stilbene.
151438	-0.17144997 3.7277868 -1.7019691 0.34599394 1.5869265 -2.5752509 1.0570769 2.6325772 -0.6574824 2.9046862 2.2781308 -2.3008857 -0.44995382 2.5932152 1.8146062 -0.79477763 1.5053003 -0.590868 -6.3344517 3.3826253 -2.4716427 -3.285128 -3.1357133 -2.5031352 -2.5654602 1.8579493 -0.58405834 2.6582305 0.01816988 -3.7887523 0.6327661 1.3820567 -0.96976393 3.789835 4.8281107 1.2310988 -0.8132246 5.258928 -0.7447363 -1.7339143 -1.7925664 0.3923105 -0.7500772 -2.7887874 -3.1938121 1.0006777 1.617245 -1.7096851 0.6351923 1.1738658 2.7966633 -2.4823613 2.5172942 1.1071643 2.789414 -1.1287388 0.27776113 -0.8168977 -2.1635458 -2.9720073 -1.6613392 -0.79659355 3.2586048 5.786437 -1.4230064 1.0755618 -0.22611928 -2.1554 0.78363997 0.2520637 -0.6944497 1.5646175 -3.9699597 2.4228494 -0.08951357 0.8181819 -1.7671459 1.9369571 1.7055068 0.9764285 -0.96576345 -0.5440053 -1.0374222 -0.13616991 0.18803811 0.22025791 3.8075998 1.371053 3.237833 -0.86745465 -1.1270539 1.0986952 0.4194316 -0.9106377 -1.517556 0.15164873 2.1659873 -1.1606913 4.0567045 0.2814419 2.177607 0.5000701 -1.5849612 -0.37134254 -1.6462072 0.5975529 0.7784486 -1.0965807 0.83890814 2.8875031 -4.3994484 -0.72371536 -3.3034399 -1.6606424 2.4008045 -0.4474386 -0.61691165 1.4724033 -0.5515597 2.2639136 3.1716723 1.379795 -4.7739706 1.3913405 1.4217471 -5.035046 4.896905 3.3384576 -0.42805272 3.7295728 4.0930367 -0.42284328 -4.892759 3.9667017 4.426852 0.3953197 3.2173066 -0.30630937 4.528371 1.143281 -2.166948 0.93519896 -1.0092467 0.97594273 3.2549 -3.3898447 0.18812165 4.107186 -4.1553073 2.0420098 2.976589 -0.8235129 -4.5285783 1.2863365 -1.4136353 0.13945517 3.1286454 2.4463637 4.5504074 -2.4918442 -2.4231222 0.38887328 -5.6646843 -0.09139928 1.2339954 -1.5913006 5.399476 3.2113676 -2.1534548 1.6068835 3.2548356 3.3771281 2.54717 0.6728392 -0.20313177 -2.6814542 4.998968 2.4091675 -2.2170808 -0.9069016 -0.12581795 -0.26697126 -2.5387359 -0.1538264 2.5116591 -0.1284122 0.43206456 0.6866183 -0.85895383 -0.37687227 2.4774241 2.9070222 1.366896 0.049376756 0.65620244 0.5331199 1.2364478 -0.055321902 -1.892559 1.07824 -1.1220012 -1.5844816 2.8058004 0.63068855 1.8588955 0.07258822 -0.15086013 1.2436715 -0.09402136 2.621936 -0.10080396 0.6866873 1.1721778 -1.3436954 1.2823768 1.6336832 -1.2173977 3.4348025 2.778176 0.39730808 -2.7202172 -1.4722698 -0.7835036 2.035992 -2.0573936 -2.914135 -1.1101098 0.82621336 -0.6107475 -0.4853906 0.9841031 2.0697207 -1.9584262 0.50030744 -0.71518576 1.1631206 0.6941219 -1.6775383 -1.2647552 -0.6272893 0.26391366 1.2730745 0.9189706 -1.0519663 0.9064492 -0.12154041 -0.6630752 -0.5987397 0.06607408 0.3113988 1.8528439 -0.6442306 0.99955827 1.7190678 -0.07662327 0.23739532 0.59104365 -4.354912 -0.38486713 -0.18377101 0.769894 0.014703721 -0.39046633 -0.8954526 2.3576317 0.28967628 2.4355059 -1.2431166 1.1022487 0.30628958 -1.180685 0.4408172 2.40891 -1.6921883 4.2164817 1.3663783 -2.3346028 -3.4083157 0.66783535 -1.5097177 -0.7014858 -2.61196 -2.642548 0.13663504 0.84467256 -2.3273551 2.9970279 -1.2468839 1.6145947 0.37818223 0.9767009 -2.1261997 1.9084868 -1.1387215 0.65194744 -3.4969406 -0.45559692 3.2173324 3.2931561 1.5617268	N,N-dimethylethanolamine phosphate is the N,N-dimethyl derivative of ethanolamine phosphate. It has a role as a human metabolite. It is a conjugate acid of a N,N-dimethylethanolamine phosphate(1-).
46878397	2.4376938 17.93638 4.5627475 -2.597987 3.956077 -25.310673 -4.070832 8.621893 13.238294 6.8183584 6.625604 -12.188011 -9.73197 13.65357 6.3798213 -3.3966756 3.8870924 -4.452121 -30.418476 12.3572035 -13.919541 -14.962721 -17.813509 -6.2859106 -13.5749855 3.6244166 -1.793958 9.960477 0.38195395 -10.937027 3.2534065 -0.25070322 2.9047806 8.587597 21.157093 0.8637847 -0.053216636 12.34812 2.3819191 -3.829032 -13.932368 3.2600284 -3.8171816 -4.195164 -9.310514 0.50233245 3.4173255 3.9003098 -1.3154781 13.462105 14.538192 -4.6093254 10.541821 4.5162644 15.125094 -3.1882277 -1.9937754 2.226146 -8.854574 -7.1569204 3.8064249 -8.721088 5.3598127 7.333009 -6.1362815 -0.68072075 5.535986 3.1977115 1.5373415 -2.542832 0.6914197 5.049442 -13.411738 3.982199 -1.0400509 -0.41689217 -17.025637 12.891203 2.3363035 4.8808665 -6.4156866 -9.248544 -1.1353506 4.4689226 1.5394232 -0.8663198 15.084525 5.0831566 11.13872 -8.04635 -2.4823954 -4.8638434 1.9382193 -1.5457817 -5.2056384 -0.7406364 11.127984 0.7260324 2.016491 -2.3984153 8.908026 2.292039 -14.767981 -0.74227357 7.0334744 -0.56179327 3.2203364 1.5059266 4.5050354 10.277819 -11.699108 0.53339213 -1.0066166 -4.063346 19.822237 -5.121917 -4.109431 2.156801 16.546307 8.50376 15.028861 -0.097687826 -23.87833 -0.92031443 9.7452965 -19.435818 23.637869 12.541315 -8.270737 12.894301 3.1055472 4.7726026 -15.457816 16.285082 27.430107 3.7436674 9.077494 -3.277305 19.829832 15.738261 -1.976467 -3.3672004 4.8383293 9.389667 24.487053 -11.163637 -5.4696226 22.707682 -18.466839 1.8939475 14.480693 3.4882457 -20.661926 0.33658114 -1.832196 6.0831366 20.399565 15.329899 18.363094 -7.8824944 -11.399262 0.9619584 -16.645134 -4.415603 6.3784227 -9.790961 31.54937 6.4105697 -9.884905 -0.9783306 8.059962 7.405883 12.572783 -8.343451 -0.43945178 -1.197317 14.466051 7.268245 4.7687316 1.582235 -8.260141 0.6156459 -6.9745774 -4.5488806 7.950548 -4.131028 2.877259 -5.870891 1.9066468 -4.187611 13.478791 6.773266 1.2517961 2.4285784 -4.8804975 5.623254 0.40090147 -4.0378847 -2.3592663 -0.99339324 -0.56491065 -5.194806 9.58463 15.73364 7.9584146 3.5949426 -0.6225595 -5.395572 7.6759715 11.806496 4.07268 1.5852987 -5.4895234 6.1719847 -5.47743 10.624052 1.4361827 6.691969 7.877311 -5.3688774 -2.476879 -14.319741 -3.9133556 7.6933975 -8.290255 -13.150116 -5.9395623 -3.1428754 4.7994366 -2.3529825 -1.046865 8.091833 1.6196309 -0.04913479 -0.52934057 -0.14260846 14.732625 -1.6025833 -7.991259 -6.8691278 0.04291717 -6.802361 -4.9134636 -3.3144474 13.117042 0.9267752 0.78228366 -6.551269 -1.330171 -4.2087827 7.3891296 6.5624533 1.8212726 3.296686 5.2718067 11.410019 -1.2732079 -19.505543 -7.0124383 0.08539249 -6.620688 -4.658643 3.0703351 2.163136 3.920582 -4.986986 4.416908 3.748185 5.2356086 -1.2993174 1.265296 6.031747 5.1038713 -4.0187106 21.66649 11.570227 2.8707697 -11.30955 2.7831933 6.819287 5.7352085 -7.3952475 -2.3484552 -0.40252045 10.058298 -12.248539 -4.6024756 -8.592941 7.753505 -2.9272401 6.7519727 -3.3940437 16.259907 -7.269984 3.8355026 -13.856582 -5.88106 0.81847477 4.6104836 5.800598	ADP-L-glycero-D-manno-heptose(2-) is dianion of ADP-L-glycero-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of an ADP-L-glycero-D-manno-heptose.
72193754	9.157942 20.432346 7.4016104 -9.779856 4.9431744 -25.760983 -5.3049054 16.852348 4.42427 14.303636 19.086588 -13.515273 -0.52832764 6.4585834 5.2338066 -12.790082 5.8059416 -0.0728484 -31.698126 12.393905 -22.206974 -19.039194 -19.218328 -18.62787 -17.757875 8.912906 5.9704137 19.295614 -9.28154 -17.139608 -2.7397268 -4.412734 2.4358273 16.883738 21.140749 9.091168 4.436571 20.345299 0.10865714 7.7506275 -13.667696 -2.0505266 -3.5857213 -8.296475 -18.33883 2.7015948 7.734886 -0.5521624 -5.5766034 6.8892145 24.472136 -0.7988523 14.772988 11.936674 19.192411 -6.0764275 2.9925354 -2.3628385 -9.230958 -12.023892 6.224769 -11.883162 8.209299 13.676107 -2.8453526 -0.07902236 8.65108 1.4673077 7.1543527 -0.5570375 2.306442 8.257214 -21.02502 6.50394 -4.145436 1.9190829 -20.117735 7.3887663 6.6751356 6.824569 -9.6009 -12.637074 -1.9841326 8.209156 3.1355903 -2.6979208 10.642091 9.981795 15.766933 -9.022855 -4.4112196 0.8011726 6.923731 3.404473 -9.177048 0.020492405 15.401541 -2.3037817 4.95958 3.9179163 10.836187 8.217412 -11.571022 -2.4669921 -4.8212514 -2.4212573 0.93120366 -3.816845 8.901502 22.050968 -19.064539 -4.4796968 -14.239457 -3.1334887 15.882742 0.31864083 -3.3518264 0.54459906 14.941576 14.474475 22.261234 -4.197289 -23.725857 -1.1867872 12.438577 -26.233747 29.570234 18.127403 -2.584541 21.389082 14.174124 -2.2458346 -18.204514 18.382566 25.196264 1.6621833 9.051968 -1.287648 29.356297 15.671398 -0.36777002 -5.925824 4.4913635 18.175697 28.116972 -25.514906 -4.841034 27.847818 -22.39242 2.1664324 14.187535 1.5873227 -24.00464 0.7797391 -5.180361 4.662266 18.049492 21.111399 24.469269 -11.006216 -16.677853 4.4643383 -19.678284 -12.411027 11.00267 -13.703854 26.77276 13.718608 -19.719921 0.39474595 6.948677 13.370296 10.625905 -6.304769 1.38413 -7.2824736 24.985989 10.461654 0.6285789 -7.670749 3.3235235 -0.7178377 -8.501274 -2.6024692 12.154482 0.526258 -4.5523634 -2.328631 3.5129933 1.4893413 15.83286 15.443441 2.4427888 -3.0240822 -8.602533 5.6493692 4.6468225 -2.8350415 -2.073258 -2.0045962 -11.030592 -10.437803 11.926444 18.790318 2.0668597 2.2795494 3.811748 -2.7465086 14.335373 13.1465845 0.9372087 3.207586 0.9307422 1.6782238 1.0210118 8.844998 -5.6380777 5.1121087 14.0950775 0.23985535 -2.343291 -6.003748 -11.102436 8.574635 -19.292858 -9.771785 -3.7981446 -0.029863268 -0.41861242 -1.1894339 -1.6936626 13.778748 -6.767908 -7.8055353 2.4106746 1.3585199 20.414978 -6.452804 -2.6299987 -4.8930855 8.1781435 -0.47937214 -1.925618 -8.2911415 13.274955 -0.85589725 2.9919362 -4.9250154 -4.251473 1.0319424 16.00441 7.780719 5.385086 0.6347918 -2.6476824 7.5000653 7.7385836 -20.314835 -5.3067727 -6.146099 0.37377226 -9.827085 -2.6651118 -3.9106438 6.7514596 -2.814324 6.5751324 3.5332804 11.461886 -7.6571302 -1.6596651 6.5391984 16.708246 1.6338162 21.614292 6.9664254 0.37460673 -12.9243765 0.14489484 2.599219 0.596735 -5.707533 -10.030259 -0.6656146 14.78288 -7.4660554 0.07398194 -8.4321165 8.899909 -3.594611 19.574465 1.5214356 15.0019455 -6.576197 4.315798 -16.932114 -2.8752687 9.480204 7.7796063 8.327494	Trans-2-octenedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of trans-2-octenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-octenedioyl-CoA.
439351	0.74245 4.37809 -0.39570788 -1.4069935 -3.4397573 -5.1212883 0.2674615 -0.54775506 2.6823597 1.9795265 1.5762061 -1.4834236 -1.6991832 3.5424256 0.2499581 1.5588036 5.492439 -0.8016494 -7.329912 3.976095 -0.91837656 -7.1454344 -2.8788514 -0.7175391 -2.1845596 -0.24492325 1.229081 3.759952 0.19600296 -1.6626699 0.506883 -1.9383923 1.4291341 4.169588 4.442892 1.8718325 -1.188552 3.4359615 -1.4907297 0.83990985 -4.475088 2.492782 3.805245 -1.0368868 -1.186597 1.1925509 0.8611489 0.3377901 -2.838034 3.2997925 3.7224708 -1.483103 1.7365522 0.92084205 1.7250125 3.918018 -1.4362396 3.744143 -0.8968149 -0.70762753 2.9413702 -2.3076158 -1.3828132 5.1389966 -3.0264614 -1.2805339 2.1050506 3.5278192 -0.51332355 -2.4072602 0.31790018 1.6396929 -3.6385934 -0.01605925 1.8186606 -1.6535566 -2.5229464 4.5559635 2.0434134 2.7341926 -2.6990097 -3.5775394 -0.9059759 2.155759 1.670494 -3.0001826 0.59279615 -0.499679 3.6199982 -1.9102292 1.0835917 0.22701693 -1.4501041 1.7792623 -2.2337744 2.2306435 1.675692 0.3576518 -3.144928 -2.0879755 2.509731 -2.6920612 -5.1505814 -1.5806417 4.010634 0.6405754 -2.732969 -0.8640799 -1.1936682 2.8995697 -3.2383585 0.2643687 2.2591174 -0.21899706 5.725877 -2.6597755 -0.5276443 0.5453546 2.5593276 2.3360562 0.90382344 0.68541145 -4.203084 -2.2086873 2.8214927 -4.1524167 3.3391106 3.327124 -3.080523 2.7565877 -0.37099993 2.4333656 -6.705478 1.9671764 7.9091635 2.4254794 2.729153 0.21826546 6.540206 5.4436574 -1.1246407 -0.20962295 -1.169028 1.4467317 4.1669703 -3.6584015 -4.5307293 3.9259214 -1.5097626 0.40246803 1.0808055 1.5645348 -5.0793467 0.3688041 0.42419243 1.8703285 6.094751 1.7237278 3.1086977 -2.554645 -4.5621567 0.22833493 -2.981175 0.043683887 -1.7818425 -2.4225974 8.567734 2.0285 -4.774004 -2.1587732 0.7291085 3.2869213 3.6114748 -1.5433803 -0.7241274 0.24710956 4.2606263 3.7934666 -0.8588023 2.0881546 -2.1719859 -1.2799135 -6.1553445 1.6443028 1.4352052 -0.6144664 -1.470823 0.017771468 0.62628996 -0.5606024 3.6525927 3.254064 2.9418304 -1.1788185 -0.034916442 2.6362784 4.1905475 -0.013760738 0.63558125 0.5538422 -0.43720227 -0.23630866 1.7448571 3.7436595 2.0490506 1.1594349 2.0246365 -0.35382003 2.3766012 3.7713456 2.3212783 0.46989328 -1.9541075 -1.9267238 1.9949524 0.36583355 -1.1177065 -1.653986 1.2383416 0.37407148 0.058762275 -0.35516685 -1.6393471 2.904956 -2.0807557 -3.0036426 -1.9223242 1.9002774 -0.036963694 -0.33173862 1.6306019 1.0028706 0.5547182 0.3462363 -1.0927639 0.7431894 1.3417245 -0.24737132 -3.2802935 -4.2921257 -1.287523 -0.9110717 -3.1951125 1.28849 0.9833666 -2.1078393 -1.0037763 1.127479 -1.1848863 -1.9288632 3.39291 0.6494707 -2.6649957 2.375719 0.5950085 1.556082 2.3048587 -2.6753712 0.6003144 1.0493318 -3.3926456 -2.8114948 -1.1247805 0.40075225 -1.3084536 -1.753087 3.3362217 -0.24461809 2.2718759 -1.6234386 1.4763355 1.1551553 -1.1190528 3.6202664 3.1695921 2.7448013 -0.6184793 -0.71135277 -0.4323857 -0.32988763 -3.4096937 -1.5134999 -0.20465025 0.9176266 1.5631359 -3.879546 -2.1670945 -0.82434964 3.8462443 1.2751659 1.7630674 -4.906923 7.3488607 0.22609171 -1.1890268 -6.251519 1.3948644 -2.7407863 3.4738896 3.1388104	3-dehydroquinic acid is a 4-oxo monocarboxylic acid derived from quinic acid by oxidation of the hydroxy group at position 3 to the corresponding keto group. It has a role as an Escherichia coli metabolite. It is a 4-hydroxy monocarboxylic acid, a 2-hydroxy monocarboxylic acid, a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a (-)-quinic acid. It is a conjugate acid of a 3-dehydroquinate.
119543	-1.8932127 4.6286325 -1.1683311 -8.215312 1.4589162 -10.539658 -1.5400065 5.2703223 -4.6428595 1.7639544 5.214617 -9.106237 2.601963 -0.04647997 1.5911319 -4.2367682 1.1823055 0.012713764 -11.288635 6.6782565 -6.9649606 -8.518375 -3.0114367 -10.4367075 -0.45761615 3.74381 4.4909663 5.3285503 -5.6426125 -8.247071 -2.0156038 -3.6434891 3.39004 8.814979 1.7359515 6.8139663 -1.0878648 6.574607 2.0798156 8.066933 -4.149894 0.019931305 0.33087966 -1.1708729 -8.892374 0.15841377 3.7437158 0.38641152 -3.2441528 7.939184 7.3882446 2.8036737 1.9908055 6.0815477 3.6972344 0.21899194 0.5164819 -0.5009724 -0.71369565 -3.0814533 -2.5235934 -5.5906796 5.4589424 5.528504 -5.70488 2.9809115 3.4977062 2.6345067 -2.3068244 3.8240905 4.336685 5.0745697 -5.746991 1.4163153 -4.9328337 -2.7541697 -6.447023 1.8669834 3.0640569 6.706676 -6.223782 -6.1850505 -2.28045 4.4095373 4.1627297 -4.160466 -1.3980024 3.63402 7.1143417 -1.1994724 -1.4090756 -1.2392542 -0.35318536 6.1268272 0.48827702 0.8786832 1.8644264 -2.409618 -6.605058 1.499522 2.678958 0.41490954 -6.8447576 -4.254035 1.1834427 -1.8872303 -3.6577227 -1.0734662 -0.36827302 4.1426806 -6.311899 -4.20553 -6.30684 0.537809 2.0349367 -4.0187817 2.8365338 2.9091039 2.0286415 8.133776 2.9204984 -0.31400847 -6.60969 -2.9040022 5.9968476 -6.977688 9.481289 9.732744 -3.1481462 2.576204 8.785016 1.7784549 -7.0047913 4.297984 9.181139 0.5227546 -3.5717945 -1.6883941 13.464035 2.6013298 -1.6434324 -1.7335544 2.10402 8.150189 12.870409 -11.809968 -3.3043623 5.4953284 -7.8064976 1.8058815 6.6561675 -2.879707 -9.487412 3.3326242 -2.57437 1.9014457 8.608637 4.7918186 5.2030296 -6.1287594 -10.085487 0.56006175 -3.75988 -5.9156117 4.654795 -8.2508545 14.413801 5.6563244 -5.108555 -1.8318661 -2.7105982 2.7754612 5.667796 0.20278746 1.2018453 -2.8008213 13.171592 6.7244005 -9.758389 -7.048203 8.151172 -3.684574 -8.915204 1.8112853 7.390076 4.063177 -6.007983 0.2793198 2.3933096 5.49096 9.604694 5.281099 2.264781 -4.994803 -6.7453403 1.3311965 4.032007 1.9578853 2.0168908 -4.2734733 -5.325666 -7.2506003 2.8912265 5.2708654 -2.3943179 -3.2212744 3.8126497 1.1628293 6.890568 4.2043185 0.8193297 4.9109273 1.112359 -1.3385972 5.856634 2.7153592 -8.695651 0.50204265 4.3889794 -1.1352215 0.45824367 1.8637289 -6.8051662 3.405175 -11.886007 0.8031657 0.29084888 2.0506542 -5.907282 1.5345291 2.2480545 6.4482083 -6.2234964 -5.2752466 0.20647587 3.0263734 3.067391 0.5031954 -0.77946436 -1.4716017 3.751133 -1.5667329 -2.3738842 -0.7443695 2.102715 -5.5880446 1.2980261 -2.637275 -5.234208 3.4315677 8.431113 5.8543324 -0.66690254 2.9027236 -4.803102 -0.6468228 9.070149 -6.29632 1.1163193 -3.8031626 1.6069691 -9.004206 -4.383778 0.8860392 -1.3995973 0.28834352 5.443722 3.571332 7.025418 -1.6846159 -1.4782839 0.4951178 5.128353 10.073544 9.686347 -2.1416144 -0.20416184 2.005713 -1.5669005 -2.4024627 -8.240481 -2.5923092 -0.49693993 3.4972866 8.227035 -2.1113303 2.6878834 1.153863 7.197194 -1.101425 11.431011 -1.9371145 7.093285 -2.5850334 -0.34024316 -7.9711123 3.7560263 -0.37474835 7.0789814 3.460506	2-(glutathion-S-yl)-1,4-hydroquinone is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,5-dihydroxyphenyl group. It has a role as a human xenobiotic metabolite and a nephrotoxic agent. It is a glutathione conjugate, an aryl sulfide and a member of hydroquinones. It is a conjugate acid of a 2-(glutathion-S-yl)-1,4-hydroquinone(1-).
22833596	-0.13661763 0.7804634 0.12603739 -3.1713374 -0.15174156 -6.9430213 -2.346809 -0.6091902 -2.4765437 2.5296404 5.589865 -4.1595106 2.060036 2.8507671 0.17741765 -2.7607074 -1.1302137 -1.1670108 -8.281234 2.2820134 -1.4639496 -4.7745667 -1.299955 -3.8647914 -3.886077 0.7796767 1.9181701 8.406963 -1.4904716 -5.597474 -1.5659722 -4.8332505 -2.0448825 2.6071563 4.667389 3.2206128 -0.7367719 6.6947646 2.7050493 4.1493144 -1.3822768 -0.272628 -2.0142727 -1.1187673 -5.648783 -0.64511955 0.9480072 -1.2890238 0.531917 1.3945959 6.1303463 -1.2278867 3.8410637 0.27843967 4.897512 -1.6924541 0.5861047 -0.20991644 -1.6099705 -3.0297859 0.94854784 -3.708364 1.803928 4.927905 -2.361255 3.6368577 2.7293499 -0.1288815 3.8171737 -2.371202 1.3795137 4.3033304 -6.051809 1.5206344 -1.6331996 0.6323203 -7.795973 1.8853804 1.0913544 4.6443405 -3.1554828 -0.9471943 -1.932559 4.322446 2.2449715 -3.1292908 0.8051888 0.9704798 4.5149293 0.49292016 -3.006543 1.5485198 2.5131154 1.8860265 -2.9971719 1.3198538 3.4296556 0.15123567 0.09567395 -0.18555361 4.013136 -1.546729 -1.7696596 -2.1517982 -5.8343887 0.57841164 -1.7934741 -4.424605 1.2451231 5.2928247 -2.7734516 -1.0943629 -7.1549535 -1.5472027 2.2533796 3.0143518 0.2441496 3.6503203 1.9535778 2.6538842 3.9741228 -1.7050743 0.5605897 -0.49750972 -0.02915483 -10.189708 8.141444 7.4408464 -0.68158036 3.6945426 4.1288857 -2.263214 -5.3084216 3.383828 2.6115882 0.8468681 0.5640861 0.6783454 9.689533 2.2059622 -2.8909674 0.6308245 -0.52882695 2.9129624 6.805138 -8.696957 0.68653405 3.8846374 -3.1643715 -0.22419289 -0.8537865 0.045230463 -8.97781 2.0552483 0.6635865 1.233901 1.1715208 4.6567974 7.7294416 -2.022608 -6.005122 5.3371434 -0.54447365 -5.3270946 1.876183 -3.427923 3.1734378 6.514324 -3.134189 3.2009015 2.5812 7.2822647 1.1516649 5.3519564 -0.7909123 -0.073901206 9.152224 4.5994043 -2.473452 -5.63958 2.7171304 1.0484991 -4.44984 -3.7533836 2.6504912 -0.12829015 -8.681143 2.7867365 1.1047149 3.7481172 6.8855033 8.327677 1.5022244 -2.6156762 -0.045417085 0.53193915 4.103304 2.2625628 2.4089131 1.3090117 -2.9929743 -0.01116117 1.048008 1.79896 1.5171728 -0.46479917 3.0152597 -0.80020446 4.0369835 2.3987055 -1.6016394 -0.814335 0.0030678809 -2.351116 0.024318837 1.9565344 -1.5804228 -0.47383174 4.248148 0.9406549 -0.07953528 4.807005 -2.901689 2.1004272 -6.271176 -0.14893189 -2.3716984 1.6990438 -1.574281 3.1060522 4.302839 3.3875108 -2.650379 -4.539525 4.982218 1.3847648 3.3225255 -2.5469024 -4.841084 -1.4817214 -0.4564346 3.1620262 1.376041 -2.52941 0.66267395 -1.0571909 -1.9713005 1.5968939 -2.7969053 0.13301048 1.9518973 4.6353126 -0.9220958 0.7034521 0.046512656 0.49791017 2.7158284 -0.8336934 -0.25087506 -1.3700925 2.4650552 -3.9401128 -0.6545707 -3.9955218 2.47898 3.2411027 1.3600183 -0.5460068 3.7715716 -1.4973613 -3.4808972 -1.4076352 4.601048 5.5253363 1.8320305 0.7527437 0.10065253 -0.061154187 -0.62819225 -3.8270981 -4.70348 2.3148103 -1.7096845 0.64811826 1.7452886 1.5772661 2.6441765 -1.3966234 0.9214621 -0.6367987 7.71564 3.5427582 2.672553 -3.4301233 0.33576775 -7.145014 -1.9512081 3.9283636 3.1359699 3.5339038	O-tiglylcarnitine is an O-acylcarnitine compound having trans-2-methyl-2-butenoyl (tiglyl) as the acyl substituent. It has a role as a human metabolite. It derives from a tiglic acid. It is a tautomer of a 2-ethylacryloylcarnitine.
137553754	1.8820859 11.034762 2.3171666 -10.80849 -3.3796155 -22.39961 -0.16413814 6.210642 6.185978 9.670364 5.4859614 -13.58493 -4.1091533 9.222621 4.9697447 -10.123545 4.925471 -5.62438 -29.552036 6.283287 -10.948956 -17.463263 -14.360584 -15.271344 -14.089995 3.5352237 4.287915 21.309544 -5.4460907 -11.231379 -0.55805403 -3.270141 2.2181907 12.708616 26.342098 5.5403304 -4.521238 14.020127 -1.404585 3.2950659 -6.573018 -2.559946 -2.7409232 -6.93754 -13.718176 3.2513795 0.39456952 6.53376 -2.4657671 20.956537 15.513935 -5.29536 15.392576 8.573172 18.48769 -4.398976 -3.5165083 3.1651893 -5.8807535 -8.024569 5.736189 -15.531568 3.534964 17.23826 -6.633455 4.4062862 7.3511987 1.1347495 6.4335814 -7.9741864 4.103547 9.713645 -20.052616 5.4571447 -4.461816 -4.634236 -21.041447 13.832711 2.922455 1.7667947 -13.447179 -6.5483627 -6.7582693 6.5077844 5.5529118 -3.2019994 11.084585 3.527553 16.42477 -5.71726 -2.6828065 3.1017041 6.2599187 1.712739 -3.849539 -1.9248956 11.823583 3.1026738 3.9603708 -1.3473475 11.901185 1.0606583 -17.441324 -4.3691106 0.66022927 7.084046 -2.4144623 -1.147892 5.6408186 10.875993 -12.381961 4.8273244 -8.326165 -2.0959964 10.948543 -9.645385 -6.2602882 6.3201866 15.097213 18.433884 19.61345 4.572534 -8.080891 0.94057846 5.2932835 -32.113354 23.98146 18.839964 -11.774258 13.69896 11.005551 -1.9731553 -18.791348 17.896376 25.63824 1.6459187 6.48698 1.6227622 31.06988 16.04446 -13.608467 -0.34828767 1.1033676 10.90006 25.454113 -28.176876 -8.289855 19.04278 -22.271696 3.7474873 4.1395936 2.1617992 -22.651651 7.2810955 2.7317927 3.0697675 20.228745 19.724972 29.27732 -8.603558 -27.18034 5.862634 -10.860472 -10.934156 8.021023 -5.529361 26.947369 15.387819 -16.895174 2.7010114 10.378262 21.106426 4.293007 1.1184665 -8.110146 -5.0582323 22.335983 18.707188 -8.87211 -12.168547 -5.950154 3.6126623 -15.005897 -0.5567316 9.399576 0.41356242 -0.86002463 -3.93461 4.2061133 5.5939837 7.7960224 20.54368 3.7271845 0.9496515 -1.0134361 5.843996 7.5490646 3.4062538 2.307431 4.88067 -4.0233364 -0.5912305 10.594653 19.29727 4.245918 -3.1052713 1.2450411 -1.1100552 4.764359 10.344933 -3.9467034 -1.887564 -8.41853 -11.289991 -2.5272593 4.1143546 -1.4801853 0.44541043 13.544483 -6.233348 -4.411697 3.5090563 -7.974169 11.201662 -18.806807 -5.152419 -11.446526 3.9303846 0.8194413 7.320573 1.9795392 6.9494486 -3.5129888 -5.086539 4.2482653 1.1913711 17.116007 -5.907243 -13.137186 -10.236392 -4.7793646 1.9889836 -0.04697424 -5.97304 8.750549 5.0436597 0.63217723 -5.3607087 -5.720971 4.2749324 7.774375 1.9299502 -3.838529 7.104551 6.682877 5.7201724 5.769665 -18.827374 -8.221155 1.9277946 -5.591974 -12.196729 -0.7838571 -0.35391492 6.364466 3.3133903 9.180436 5.064026 12.797664 -4.6435094 -3.7872279 -2.2228482 6.3409085 2.2399557 16.879559 19.062271 0.87628174 -6.89582 8.533195 3.631576 -7.324077 2.7506797 -6.495498 -2.1014543 16.547215 -8.017229 -6.7768645 -7.026048 18.485847 8.805529 13.7596655 0.7414622 19.50668 -3.4424694 2.4467251 -20.281496 -1.9755903 0.88194954 9.651578 6.8867393	Archaeal dolichyl beta-D-glucuronosyl-(1->4)-alpha-D-glucosyl phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate groups of archaeal dolichyl beta-D-glucuronosyl-(1->4)-alpha-D-glucosyl phosphate; major species at pH 7.3. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It is an organophosphate oxoanion and a carbohydrate acid derivative anion. It derives from an archaeal dolichol.
16149436	29.483137 63.83716 -18.293318 3.033077 4.2190924 -60.89252 -1.3611478 49.98973 56.39179 9.533524 29.093374 -44.559853 -0.9405936 86.458626 5.1516075 -11.41598 36.534676 0.5057677 -111.72469 60.203392 -32.882877 -52.939274 -52.08451 -23.234756 -41.733627 -6.9673877 -3.6115792 54.664505 -12.10406 -46.880486 0.47682253 7.332598 22.144007 38.73819 62.042202 15.111423 14.038328 39.915993 -18.936337 -21.89767 -14.652163 31.946123 6.1681733 -31.267986 -37.859108 2.2353554 16.841438 3.647765 13.7962475 14.174612 48.814617 -31.492834 20.641485 32.877544 33.83477 -32.057224 -15.39712 -27.7705 -43.231453 -12.795896 7.3050303 -3.2070017 17.325089 43.625053 -31.963854 3.65871 2.0543323 33.29405 23.426178 -10.100954 9.872491 15.901404 -45.979317 15.51614 -2.3959246 -4.0012155 -60.473965 48.58846 32.89797 32.041267 -22.961014 -43.71275 22.510855 23.500317 -21.69893 -12.27917 51.3935 15.019032 44.09064 -45.998863 -18.059776 4.2725134 14.958841 10.57083 -26.91988 10.512635 38.593895 -12.735481 6.288348 -10.671334 4.556855 -5.844362 -65.03882 -9.65269 38.57784 -1.9128848 19.268684 -29.970984 2.1836617 50.933582 -36.8953 -7.3158684 -3.5209706 -4.7796526 54.2552 -19.153843 2.4941947 -6.2835336 42.931137 31.863228 46.18664 -0.32901245 -87.35991 -19.275312 44.72328 -71.17528 81.423805 27.717297 -4.95277 51.67553 34.84018 10.969639 -73.285446 60.592342 99.41949 8.632972 57.476933 11.182328 52.169025 79.9292 11.32732 -16.45613 -2.5525727 30.948795 92.92583 -20.945196 -18.91819 83.268524 -51.927727 5.329321 49.56251 15.011943 -101.64283 -9.784045 -13.864777 18.240852 70.10262 51.240692 43.214825 -34.987694 -47.176643 -7.717875 -99.68251 -7.455187 13.696745 -46.00088 102.14523 36.448795 -48.765526 -19.204535 25.261608 13.3954525 48.529755 -25.297308 1.4414963 -17.774303 63.001987 33.81745 27.663372 36.626118 -8.700259 9.500333 -14.779564 -4.0298233 34.530273 -22.043314 -3.064394 -12.337103 4.0044246 -20.457582 40.056454 18.855453 3.760408 -10.61662 -19.638021 34.53752 -3.0436838 -25.77812 -25.048277 10.033642 -10.683633 -35.075836 25.540575 38.882465 37.401516 27.418867 9.70676 -35.661537 23.09287 38.583042 29.445467 13.157885 -20.067295 29.263077 -5.7437983 24.143867 6.5619717 25.974909 7.256148 -27.924648 -23.328627 -55.70259 -27.165716 10.164984 -37.646633 -48.47588 -20.60657 -22.541002 14.412277 -28.061867 8.647351 32.717827 5.8140144 8.567519 -26.79131 -4.111124 42.56471 1.003421 -13.279727 -18.72753 10.73903 -41.843872 -31.033972 -6.882695 23.04796 -15.311333 17.910269 -16.282032 -12.573989 -6.6361322 26.339634 30.539804 12.521385 -0.88274336 -1.9438214 36.528725 -1.0781549 -68.578285 -18.56891 -5.498507 -17.186718 -13.276693 -26.125156 12.09357 -11.128633 -18.85364 11.236663 -4.228401 0.08768478 -1.3676488 17.797346 17.331295 19.19196 -22.7255 60.683144 18.831062 16.578407 -35.53146 2.38157 4.6036816 3.7721093 -41.37737 -28.438593 12.470937 20.12267 -55.378326 -16.09094 -18.93811 32.092518 -5.5671306 -8.13349 -32.23035 76.48587 -25.28575 2.040108 -43.671097 -22.114147 4.982449 2.4646938 26.131056	DT8 is an oligonucleotide comprised of eight thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.
11325858	1.9662988 7.540575 -4.740468 -1.0906743 -7.3028603 -7.1624417 -7.705125 0.8198074 2.196555 8.996407 5.6728487 -4.594273 1.492938 11.816387 2.5418806 -2.5106206 8.822362 -1.7911975 -12.152848 5.0222344 -1.7636474 -9.453428 -7.570939 -1.3669462 -5.3005457 -2.0781045 2.7738287 11.683655 0.2527342 -5.2134857 0.37679213 -4.2286887 -1.7202697 5.4786115 8.547877 0.6692282 0.63558036 5.4131193 -0.49912214 -1.843552 -0.67292 5.106261 6.7249737 -4.940635 -0.91797453 -7.5374274 -0.42579934 -2.4547355 -0.6117302 5.1781816 10.251942 -4.3800592 5.1153326 2.9330647 2.8537438 3.6240323 -3.7759523 -0.03849474 -1.819774 -0.22033353 5.2314935 -2.9521997 -5.213094 8.738092 -3.5761998 1.5474278 4.9618316 5.6956353 2.3972504 -0.32135573 0.6934027 2.069814 -6.5790095 -0.14730547 2.2254965 -2.8838089 -7.8977647 9.70173 5.7500553 7.8975163 -3.929716 -2.1702058 2.5961611 7.651554 2.1622725 -6.189588 1.9944502 -4.7813053 10.185682 -4.771582 -0.24315861 1.8478138 -0.037011236 2.533151 -4.1290264 1.2802129 3.7785335 0.8112755 -3.8660665 -3.9856415 2.3117118 -8.108301 -9.128619 -0.88502467 4.3818626 2.7703133 -1.287399 -6.5930953 -1.7499293 3.088099 -3.2820537 0.083151236 -2.320878 -2.4392083 5.2192698 -2.6391861 -0.40836322 -0.1876679 5.5636086 5.3888173 1.6367925 -0.3990121 -2.038622 -3.2130003 4.98553 -9.701972 9.358981 1.9569321 -2.585989 6.558087 5.10596 1.4213367 -9.828735 3.466283 11.222719 2.369412 2.7096324 3.0990276 7.0559855 9.538483 -1.524239 -2.636417 -3.0315816 4.442416 7.222345 -7.8766093 -3.7033372 3.4755497 -5.705317 -1.6481137 -0.6703351 -2.3373585 -12.897995 4.274565 3.3420687 -2.1146684 5.4779577 5.4089184 3.8131917 -5.373355 -6.556933 3.9005492 -2.4804978 -3.9855843 -0.403354 -1.2384924 10.724928 5.93302 -10.152467 -3.414108 -0.3556094 6.081863 3.6544447 1.3878117 -1.5747489 -2.3201685 4.2546263 6.7357244 1.4046248 3.5701067 0.5270622 3.244445 -8.368705 -3.6983416 2.1170144 -3.7480943 -11.363459 3.35937 3.8247626 1.2819594 5.071977 4.65173 1.2116594 -1.179056 0.29897285 0.89412296 8.810601 -1.3699393 2.6971 5.2136354 -0.49042654 -5.555241 1.2420766 7.433608 1.098685 1.2524568 4.273396 -5.060666 6.360563 3.930105 1.7408446 2.981245 0.46190405 -5.67404 1.794405 1.5225577 -0.56347066 -1.9220922 1.6080024 -0.83601105 1.2022789 -3.3721375 -3.1678438 3.4962122 -6.2798195 -3.1265533 -0.5850036 0.09055588 0.85221815 2.41695 3.6721597 4.973249 5.6330676 -5.095395 2.0388625 1.8437549 1.8182802 -2.8807347 -3.7625508 -9.117082 -3.5819516 -1.8572317 -4.657802 -0.7144148 -2.7188313 -4.08181 -0.17181075 0.3413914 -5.6710114 -5.4423947 4.0571218 5.6087375 -2.47156 2.3209538 1.7275898 2.5884397 3.738575 -3.7042205 1.0064219 -0.1676042 -4.2276216 -2.536153 -4.9710255 -3.1159062 -7.5296507 -0.8357199 2.7444444 -0.26934054 1.6922916 0.52231425 -0.32134902 -2.4685395 -1.385395 6.5291185 2.7353861 -3.6742349 1.9086449 5.332324 1.6568352 -3.6072636 -13.08858 -0.89966136 -3.1564932 5.4927297 2.441583 -4.718027 -6.402802 0.7168846 5.642231 3.604538 1.6068816 -0.20630005 10.629935 1.0145117 -1.9443022 -9.525177 5.771258 -2.7229784 -0.60860723 8.078253	Eupaheliangolide A is a sesquiterpene lactone of the heliangolide group isolated from Eupatorium kiirunense and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is an enoate ester, an enone and a sesquiterpene lactone. It derives from a tiglic acid.
96807	3.8257043 8.61549 -0.7227032 -3.68643 -0.14717358 -9.616308 -7.1591063 3.667574 -1.3115785 3.297648 8.0270195 -7.100286 -0.7313377 2.9469216 0.40427256 -0.107702866 0.56682026 1.1287894 -4.699618 5.069381 -6.707774 -4.14366 -3.9182312 -5.8968287 -4.14005 -0.0049998984 0.07465782 6.3062425 -3.3595154 -3.2941494 -2.370951 -1.4953004 1.8270797 3.343386 1.8173932 4.024842 0.08116474 4.396202 0.6154616 3.0474393 -4.68737 -1.293583 2.5606313 0.95301944 -0.5806888 1.8747364 6.2682605 -3.5421915 -3.8172982 -0.3158774 7.0085793 -1.4312602 1.657675 3.1881843 0.20278412 -0.6819803 0.19953412 -0.1549246 -6.1105137 0.10040802 3.47676 -0.8503629 -0.41183543 0.6002686 -0.24112816 2.934898 2.9485037 3.705327 0.6321952 1.0906844 1.1275746 -2.266326 0.76829803 0.6638944 -1.6014314 -6.308487 -1.6322486 5.705636 9.476519 2.287034 -1.8816866 -8.337132 -2.1812305 3.0181637 3.5026503 -6.440226 -1.015875 1.1719675 6.1058474 0.11625734 -0.13526908 -2.110662 -2.0511532 2.9798574 -3.046612 3.824907 1.8204346 -3.7912028 -4.097005 0.8970752 -1.7067914 -1.7562518 -4.6971908 -0.8900549 -1.2585158 -0.21225011 -1.9478831 -6.0660725 2.3039799 2.7673588 -6.6929574 -1.5395577 -0.17267771 0.99871355 4.6109385 -4.316607 -4.197856 0.3887325 3.0262773 5.668892 3.1563282 -0.5503642 -5.813629 -6.648224 7.223353 -4.184291 7.1067047 5.8332143 -1.2759728 2.2929616 -0.934622 -3.7905567 -7.7010055 4.8090396 3.6542685 3.427129 3.2143958 -5.7225184 6.318638 2.8719122 2.4663484 -1.2217164 0.7205583 4.6963215 8.699205 -2.8395038 -2.3081489 10.200104 -1.5738103 0.84673077 3.9616847 -2.562046 -4.487734 -3.4245718 1.2965115 0.88479966 4.8957176 1.848648 1.0564444 -0.29349864 -5.699935 -0.25819078 -8.059238 -0.8100528 0.022733083 -5.433827 10.1138525 5.3147864 -6.7247386 -6.35949 1.4856724 1.264447 6.2638235 -4.480937 4.1435285 -1.4586374 8.057961 5.688616 -5.321408 2.6708777 3.0757797 0.5113852 -6.59375 -1.7835066 1.343644 1.3980842 -4.228771 3.2689164 -0.121382795 0.8712196 7.4603043 3.0411339 0.8640741 -3.039257 -9.666468 0.031297605 2.7929692 -1.1645648 -1.0621092 -0.03484793 -2.2129173 -5.5047216 3.4427989 4.293881 1.04605 0.9910422 3.5534482 -1.5031425 3.178916 7.0713787 -1.4558233 3.6693099 -1.208871 3.852233 3.8367584 -1.7092303 -0.7101915 -3.2163062 -2.5756738 -0.7227018 3.7700205 -5.299506 -5.1780767 -4.233175 -2.250864 -3.2586443 8.351965 -5.2667627 0.9135795 -3.3434217 -0.6494419 5.849444 2.3504655 0.94050616 1.7041705 1.9732755 -3.7577212 2.8200798 2.5259938 -0.03397791 1.7871128 -6.7561064 -6.008799 2.1567204 -0.7243969 -2.7426064 5.9563003 2.0127418 -6.0806613 2.5945122 3.4196386 7.7149944 6.687449 -2.6317554 -6.481348 -1.3773098 5.122861 -6.4311833 0.99527895 -7.7990375 0.8778189 -2.6199305 -1.3242953 3.0795205 -5.5056224 -2.2175477 -0.7904739 1.538294 4.7899513 4.263537 1.7914709 1.0311501 4.27696 8.36524 11.199705 -4.0329595 4.041899 -0.911687 -0.711622 -2.23752 -8.437782 -4.304062 -3.7744768 2.134553 4.2149773 -4.260133 0.5553675 -1.5458094 2.6158423 -0.4017952 7.1050925 0.8848385 6.1616683 -4.5911074 4.6444473 -3.1503966 -0.23209427 -2.206919 3.1128495 3.363006	N-(2,4-dinitrophenyl)-L-proline is the L-stereoisomer of N-(2,4-dinitrophenyl)proline, a proline derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is a member of pyrrolidines, a C-nitro compound, a L-proline derivative and a non-proteinogenic L-alpha-amino acid.
22118467	-0.49384376 2.589383 0.25444514 -1.9555153 0.5443062 -3.4622374 -4.266495 0.6531016 -4.47726 1.7672296 3.8356934 -3.070148 0.48269933 1.1867054 0.7461444 -1.2278392 -1.2577676 0.23151469 -2.79301 1.4306481 -3.4412446 -0.3916312 0.012220457 -2.950108 0.33039805 0.2038019 -0.59649765 2.536898 -0.48720288 -2.6467323 -0.6557528 -2.83876 -0.60274136 0.97053796 0.6920621 1.7976066 0.85601866 1.2338068 0.07297759 0.88694286 -2.1577744 -0.7519731 1.0494825 -1.0456516 -2.0812852 -0.9423246 2.8342514 -0.90250874 -0.7711339 1.955841 4.04187 0.35301638 1.1770161 0.507117 -2.0268378 -1.3127967 0.02661524 -2.0707865 -2.9310265 0.1217439 -0.7123824 -0.80542576 0.81532913 2.5198262 0.22134832 1.6225818 -0.8930314 -0.7100894 -0.68949115 0.82225674 -1.3271568 2.3442228 -1.3438368 0.1057532 -0.9344235 0.13745189 -1.3191127 2.7374463 0.8464279 3.319666 0.865095 -0.6152703 0.8974066 1.3258934 -0.9973172 -1.913409 2.506688 -1.3847796 3.3185148 0.95181143 0.2919207 -2.6514556 -0.42829895 0.44747257 -0.31631148 1.6075816 -1.2876629 0.7977148 -3.2529907 -0.59512925 -1.0098873 -0.43833736 -1.8180561 -1.464762 1.0182388 0.46201456 0.21470155 -1.5125641 0.0005108267 0.5035821 -0.8853587 -3.7745168 -3.0896902 -0.9049418 2.842813 -1.2990655 1.9652011 1.4977063 0.7914448 1.723112 1.0087727 -0.12797388 -2.9600306 -0.3750255 3.549822 -3.3863852 1.6126008 3.2560833 1.0938638 -0.93455446 3.647059 0.10152995 -3.3950765 1.2185327 1.2052791 0.8278544 -1.3059309 -2.7896233 0.41372645 0.1738027 -1.57942 0.05191617 0.4438033 2.3509905 5.171793 -2.9846601 0.8039151 0.66383743 -2.1312823 1.4618572 3.247488 -2.212542 -6.180943 0.8600809 0.19792639 -0.30527738 1.128054 0.3114447 0.6843755 -3.3739278 -0.6288371 -0.16019568 -1.7169814 -2.0772154 1.8915836 -0.9961154 4.5616007 1.7076222 -2.0235357 -0.6632221 -0.74831814 0.43727982 2.0286055 -0.032257304 1.3362207 -1.9520903 3.280593 0.14104402 -3.7298832 -3.0581648 3.9903653 0.9088522 -2.278285 -0.33082503 2.3902721 0.49335986 -3.841426 1.2961984 -0.12993282 1.2087291 2.7214487 0.98232585 -1.2407639 -1.8737293 -2.8028111 -0.8548042 1.8844334 0.91068137 0.22170198 0.5964617 0.26392275 -3.472598 1.1976011 1.6562171 0.9188216 -0.07226661 0.9703537 -1.0502273 2.5827599 1.8330169 -0.2691179 2.365836 0.5404797 0.7014492 1.5737514 0.73654586 -2.123932 0.9310038 -0.10437376 -1.8432603 1.1227682 -2.4537647 -1.8438472 -1.3281093 -5.0865116 0.6653451 1.7023945 -0.8490231 -1.2537655 0.6764195 0.7012409 4.3044457 0.85193396 -1.1440058 0.82848966 -0.3625229 -0.743888 -0.074523956 0.49705243 -0.16054733 -0.104221955 -1.1708301 -0.31074378 -0.22816378 -0.4190331 -1.3903881 -0.0888944 -0.058273535 -3.9094577 1.9551445 0.9103444 3.178887 1.5547994 -0.47220927 -1.245843 -0.0848339 1.8104701 -2.188733 0.6292527 -2.0006208 -0.345051 -0.355011 -2.2598057 0.20906344 -0.8566401 -0.2660131 -0.44570726 0.40705976 2.587649 2.2958236 0.6946597 -1.7758089 0.2015982 2.3935444 4.8331122 -2.3135571 1.5901712 2.411421 -0.00066533685 -1.278255 -2.9359386 -2.8758366 -2.8454065 3.6407986 2.7933843 0.11069949 1.7755312 -0.003242366 2.2858567 -0.2573786 2.3737867 1.7540386 2.3762102 -2.3498843 0.54751956 -2.903277 -0.0033573955 0.6371695 0.098700166 2.1268766	1-phenylpropan-1-aminium is a primary ammonium ion that is the conjugate acid of 1-phenylpropan-1-amine, obtained from the protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate acid of a 1-phenylpropan-1-amine.
118987291	-4.381399 7.485242 -3.0081208 -5.9299245 0.94828 -10.951947 -8.526697 6.264165 -6.2313285 1.6328309 5.8294787 -9.71076 3.597181 7.378525 5.4413576 -3.3874037 0.500671 1.9664409 -12.788465 5.9960914 -10.528607 -2.9372516 -1.601824 -10.524656 -1.2957104 0.041201256 -1.5666037 9.574758 -4.966637 -8.1352005 -1.2548064 -4.076477 3.7215111 4.421214 1.2072216 6.3263583 3.8693323 2.9345036 0.8087301 3.8321104 -3.877964 0.3164375 1.3036239 -5.396574 -6.789679 -3.72879 10.442885 -3.1110754 -1.78435 5.1521535 9.849489 0.5063036 4.891479 5.9044433 -0.73182875 -2.990048 -2.5869322 -6.095744 -7.1988125 -1.3222152 -3.6217146 -2.4375443 2.4549353 4.9523716 -5.2010093 5.4609594 0.44470197 1.949726 -2.0640204 3.2384455 -0.578531 7.333564 -5.4406447 -1.1583936 -4.4294424 -0.21547014 -7.8616004 5.7453427 8.380669 13.198514 0.94025254 -2.0436735 2.2694948 4.261246 -1.2878808 -3.5976872 3.4361107 -2.5950506 10.822105 -1.613226 -3.410617 -8.10143 -2.2425306 1.1349037 0.7175152 2.893725 -0.33237746 0.11128397 -11.136762 0.2288184 -3.8861876 -2.792847 -7.1472297 -5.058939 5.704682 -2.14323 0.021887124 -5.2253017 0.5237219 3.779572 -3.25474 -8.845655 -6.987963 -1.3712054 7.269343 -4.6350417 6.9622574 3.919068 4.229864 9.58179 2.5874722 -1.1320138 -8.60081 -0.11715136 10.631803 -9.763213 9.738056 11.713638 2.2050176 0.9032262 12.516013 0.5174614 -12.333945 3.8720436 10.180902 4.2619786 -4.5224175 -9.482222 7.0948744 7.2256637 -3.5248325 -1.1163559 -0.010582656 8.482747 13.529641 -13.351143 -1.9489515 2.123473 -11.021192 2.3418782 11.430432 -6.2298326 -18.624975 3.5084538 -1.5925356 -2.1066773 6.745565 0.45640853 2.2076879 -11.043747 -2.2557588 0.6884223 -6.693059 -5.7418823 6.742604 -8.652282 14.1846285 5.1790633 -5.1349287 -4.7760005 -4.494298 -0.8876342 8.337387 -0.55073 4.51421 -7.0991507 7.4917254 3.457218 -10.331087 -6.7604876 12.811702 -2.6376295 -6.932808 -1.0462863 8.864028 0.5771049 -11.381274 6.107467 -1.4649181 3.8598623 14.522272 1.8009799 -0.47854564 -5.00652 -7.5867677 -4.1792855 5.1788054 -0.093289465 -0.5713941 -3.0915933 2.143331 -13.818644 4.154414 5.2407885 -1.989707 2.673386 3.8698583 -1.4474515 11.290953 6.6587133 0.25850326 9.537864 3.046813 2.3226628 8.7491255 3.5492063 -6.3990636 4.7948465 0.9222932 -2.7685196 3.844195 -11.30539 -10.224355 -3.8044558 -13.752082 1.400807 6.5349603 -2.2539983 -0.26881838 -2.2776165 0.75216967 12.625224 0.07352744 -4.1790705 1.1201757 0.7655723 -0.88615644 1.5500104 3.1344533 1.0492277 1.0404117 -6.149392 -5.398193 0.09917952 1.3124385 -6.008672 4.8516617 0.5202831 -9.261985 3.4371345 6.903366 8.259342 6.0421295 0.7611858 -7.8345537 0.07670528 7.46794 -7.3864613 1.8954217 -7.4537463 -0.39633268 -4.210838 -8.590045 4.174272 -7.3216944 -0.9656156 -0.9575124 1.7087138 4.5093203 4.152808 2.2069182 -2.1737673 1.7457374 13.64354 15.798238 -8.802907 5.902046 7.2534475 -2.1477475 -3.360245 -9.607306 -9.6967125 -6.65908 11.052558 9.091527 -5.4877934 3.962995 -0.8066426 6.321091 -1.961542 8.249915 2.001463 8.139383 -7.721242 0.3767419 -6.4455523 1.7800504 0.41096935 3.028042 5.0635476	GGTI-2133 free base(1+) is an organic cation obtained by protonation of GGTI-2133 free base. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a GGTI-2133 free base.
449008	5.820348 13.389453 5.195449 -13.326857 4.200657 -13.067954 -5.1428914 12.229692 -7.3901653 6.423734 12.743929 -15.174333 1.5312446 -6.291913 -3.6174994 -7.313504 -1.5877752 10.867283 -20.737633 1.1440276 -12.193917 -7.6447525 -0.554125 -23.874424 -6.8606434 12.705664 0.30225602 16.158634 -12.055493 -11.475836 2.2924516 -9.53128 -3.8833306 11.608797 14.728898 11.049681 -9.082518 27.789858 -4.033522 11.574978 -6.917453 -14.181668 -3.199193 -8.249508 -20.52213 -0.7660661 -3.9029682 7.7618265 -1.5082994 13.624472 16.228853 7.2809916 11.064494 10.703075 11.736897 -14.395617 3.761224 -2.388359 -2.2223396 -7.5425606 -3.5224605 -21.896753 5.2700505 25.76871 9.955438 1.1735766 0.8748406 -4.000682 9.608848 -1.148858 -1.0744144 -0.5649755 -11.544273 12.931496 -4.898258 1.3803384 -5.4193177 13.097391 2.9583926 5.006311 -13.43699 -4.429224 0.34866273 12.02236 4.143585 -0.9135012 10.565683 9.473621 25.509699 -12.338426 4.351841 10.831201 10.716392 -2.2039075 0.26931208 -0.7919167 7.098344 -2.1868997 12.437179 13.436576 13.129713 9.920344 -10.980362 -2.714305 -17.955341 7.4856386 3.773176 2.1302414 6.1226616 19.160416 -9.077707 7.88407 -16.062193 -2.651719 5.208818 -0.27910942 -5.5961447 6.565645 12.545044 15.925227 22.579405 7.407976 -17.925488 -2.0563645 8.598341 -28.515982 17.009905 22.598663 3.1599498 14.424438 21.82498 -11.091243 -10.1418 11.428324 17.671982 -4.3468494 9.188977 7.1887717 28.233644 1.4010164 -13.764073 0.7305645 -1.1119124 9.774837 25.16546 -30.525112 -8.561917 24.539904 -17.43502 4.597738 9.259942 1.7208185 -15.648059 4.905713 -10.659984 8.947438 15.061936 24.023367 31.012192 -3.2257807 -21.157763 2.9752011 -14.323113 -14.3873625 15.205335 0.46879125 17.290037 16.947695 -12.059683 14.804136 10.9522705 18.572542 -1.3443434 0.44025487 -6.4671493 -2.443212 29.992138 11.716917 -21.927477 -24.818295 1.5213535 2.1133983 -10.704308 3.5011702 14.473998 8.969118 -1.8561774 2.0451908 10.788924 15.842938 5.377465 26.658947 -4.1140704 -1.2241102 -1.516602 2.5383549 3.8476439 13.060765 6.9188013 2.8583403 -15.882707 -2.9756823 8.64146 9.97722 5.6226463 -12.770682 1.2846221 0.82118547 0.48229122 5.212905 -7.503034 -2.8480148 8.787356 -16.307293 -1.9463584 0.50001305 -13.671728 -1.8134915 21.58899 -6.7467623 -7.873735 10.290932 -10.31375 11.39221 -35.920803 2.4184735 -10.8867855 3.0306306 -12.351689 13.318461 2.2421293 6.768349 -11.678967 -10.893443 2.2589765 1.0070903 24.984026 0.53568184 -10.838797 0.9238513 -0.33880663 -4.932969 7.4141126 -6.904893 10.183425 5.3200693 3.3803391 -5.4847565 -5.9750404 14.368339 11.957645 -1.1573827 -2.0782952 1.6035851 3.2956672 -5.104574 10.781652 -17.918491 -12.639795 -6.2021317 3.6202946 -11.874169 1.0046844 -9.355641 13.796245 -2.1058333 1.0016207 -12.171649 14.888836 -8.62178 -8.911306 -5.487957 3.7719998 1.6799266 6.8729467 25.340422 -9.208691 -14.217371 14.199024 -5.9650407 -7.2501855 -3.9559934 -7.61318 -4.6597857 18.38417 5.3792033 4.2311044 -4.055414 12.835078 8.1988125 17.267307 2.7890952 14.622214 -3.0273457 8.477815 -16.467821 7.1982512 -0.7794633 9.375414 12.34249	1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
6852390	3.5013175 7.2425227 -1.2676129 -2.3252604 -6.5554347 -8.672091 -3.7774034 -1.277336 4.225097 9.624223 7.4272346 -6.345642 -2.8887048 10.586459 3.032083 2.0834184 12.074919 -2.7197587 -13.0522 6.9303446 -5.062219 -13.366263 -9.244686 -0.087870285 -8.068682 2.029446 0.5232231 13.455416 0.23652247 -6.6515713 -0.07501445 -0.1676453 -0.48704377 6.5416455 10.550361 1.6170201 -2.6161695 6.731298 -4.7901425 1.2882372 -7.5709815 3.853764 11.137987 -3.1227646 -0.84077567 -0.96123606 1.5236002 -0.93165076 -3.7965279 6.061082 6.370094 -6.118931 4.9845862 -0.70807165 4.304638 7.586383 -1.6748884 7.2996516 -2.3852942 -0.45531356 6.7922506 -5.380965 -4.063576 11.011724 -4.2461543 -2.8702533 3.5431333 5.5055966 0.9915729 -4.0704484 -3.7907262 2.6148837 -7.0424304 0.8736533 5.9228396 -4.6443357 -3.0713515 10.013772 4.130955 4.573163 -3.2813287 -4.2107873 -1.0086527 6.753104 1.9599242 -6.5187736 5.436762 -2.5712588 12.067253 -4.418601 4.591836 -0.92984533 -3.199176 2.3344889 -3.4286935 6.4634924 1.0819347 1.7786303 -4.997797 -3.7970228 1.5784339 -9.020828 -10.203182 -1.1248801 7.240598 3.4779806 -6.702765 -7.361885 -4.68408 9.080935 -9.641481 2.6304214 5.1706967 -1.621922 10.539814 -5.8635955 -1.6448393 -0.7301097 5.2255816 7.118913 2.664216 3.2314012 -7.312558 -3.4393778 8.142208 -10.948445 9.071015 5.4338746 -4.9359846 9.505472 2.4489698 3.2909505 -11.715554 3.1208162 12.135787 5.3934703 6.1708884 2.1938498 11.110181 9.192051 -6.40977 0.40696412 -0.07024616 4.472822 3.4149802 -6.8613157 -8.102459 5.4219418 -4.580825 0.31286964 -1.7140006 -0.99030524 -9.395565 1.2100325 3.6687982 0.2377224 9.157266 4.7430644 6.6244287 -3.8849638 -6.211628 2.5489452 -7.884226 -3.2746773 -9.98194 -2.4629457 12.331186 2.1857553 -9.375674 -3.1947627 1.2989104 5.222314 3.113458 -0.10419348 -2.1899738 -2.8138773 3.5727448 9.422399 -1.9510968 4.0587583 -4.5337114 3.9622836 -11.09439 0.1920884 4.4743147 -0.8927055 -4.350203 1.9168056 1.3539336 0.70977813 8.0445595 6.546861 5.990579 -5.1606965 2.603636 3.3412273 9.841834 -0.57386833 0.6716058 2.5297766 2.1755369 -0.40274385 5.6467023 7.8665624 6.1620545 5.516122 4.614026 -0.8164673 3.5247154 7.7074485 1.8169514 0.5076462 -5.3595333 -6.379658 3.5489395 1.5699072 -0.4965977 -2.5969417 1.04757 1.9767233 3.3160388 -4.800822 -3.4980483 2.634248 -1.724121 -8.371625 -1.8003129 2.468034 1.9351325 2.623639 1.3835002 0.7107603 4.0163713 -2.3470604 0.43458354 3.5448809 3.6719704 -0.68325335 -3.4083922 -9.861095 -5.1386843 -0.44351652 -5.8667836 3.4164913 -4.0029383 -4.0483074 -0.89081794 4.8834662 -2.1036854 -4.9628677 4.2884326 0.9465623 -4.407121 2.5235345 0.5704223 6.0966988 3.9374666 -3.4194074 2.0673578 2.7580545 -7.7807307 -0.7905016 -3.6151688 1.350202 -4.502405 -4.8777657 3.3044627 -2.1859195 4.160827 -3.7628279 0.073934495 0.7320212 -4.036548 8.061624 9.10713 0.95015484 -2.492128 -1.403831 -1.6960642 -5.7235026 -9.364652 -4.374167 -0.31054798 1.0853753 1.2209506 -8.032783 -9.824219 -0.48563597 9.494951 4.0217977 1.9319351 -3.7286224 14.262373 2.3018324 -3.6630228 -11.300569 3.4657867 -2.5415726 4.1448236 6.1518984	6beta-hydroxycortisol is a C21-steroid that is cortisol bearing an additional hydroxy substituent at the 6beta-position. In humans, it is produced as a metabolite of cortisol by cytochrome p450-3A4 (CYP3A4, an important enzyme involved in the metabolism of a variety of exogenous and endogenous compounds) and can be used to detect moderate and potent CYP3A4 inhibition in vivo. It has a role as a mammalian metabolite, a human metabolite and a probe. It is a C21-steroid, a 6beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cortisol.
24798683	0.6008512 11.278372 -8.812446 -9.295743 -9.033776 -9.011299 -4.7475433 10.714181 -1.5895798 11.141072 4.6169395 -22.018621 2.3293555 10.830642 3.087739 -13.539688 17.575596 1.0952504 -22.956001 5.085686 -3.8844955 -21.069763 -9.350974 -12.802917 -7.495195 11.131771 1.2398115 19.288328 -10.680872 -22.197378 -8.658785 -3.1155486 4.892419 19.200815 7.56781 11.885329 -4.9845643 19.057611 -0.7627508 12.694823 -10.371129 1.8743042 8.570865 -15.615271 -19.183743 1.6594677 0.8322253 0.1013585 -5.342085 7.4412985 9.069852 -5.0184684 9.509607 17.986483 5.271296 10.71387 1.8451129 -1.7362914 -1.7837007 -5.1558504 12.685899 -15.33838 -1.5949479 20.424603 -9.991954 -5.0380564 8.753662 14.456734 3.6809301 -2.4440932 4.087407 7.3692365 -21.08486 -4.455633 2.4274905 -9.235275 -5.113878 11.05406 10.3899 16.101353 -0.34793195 -14.197297 -1.9048572 16.520876 4.465183 -2.632429 -0.3303002 6.8683724 11.363975 -10.315701 -4.983804 5.8332586 6.26303 0.8893683 -1.776451 10.751565 2.9825613 -1.7932725 -8.608394 -4.174696 3.526904 -18.707726 -18.060474 -8.905938 1.0433505 4.561512 -1.3778726 -10.953717 -3.0932443 17.930323 -6.0836287 5.527298 -16.198736 -10.157305 6.1467648 -3.5926747 8.366473 -3.0743198 2.6417155 20.775843 8.954825 -0.32922706 -12.595694 -4.782993 8.539793 -19.666653 19.210957 7.6568027 -2.0802329 14.354713 12.942213 -6.4589224 -13.432678 0.83812946 24.928757 7.022919 3.3271961 9.201673 38.03939 15.904516 -11.775858 -1.8507237 -3.0610342 12.117776 12.663257 -27.051935 -16.840334 11.32791 -13.696855 5.840812 2.1317854 -4.605992 -32.091606 0.27153966 -2.4792943 0.48033774 22.53235 19.411293 22.106977 -13.556923 -18.84865 8.003775 -8.970613 -11.32837 -2.0116615 -9.534563 24.392447 11.919803 -12.815054 2.2493305 1.5883889 6.512287 9.103355 2.3989887 -2.5264864 -6.1609893 16.293621 16.067698 -7.3870444 -1.8282827 7.7084694 -7.4531417 -19.406748 -4.2085247 17.823917 0.75874233 -23.208841 14.977484 6.155972 8.749159 27.695324 18.573626 2.031781 -8.526183 -1.9948941 3.528631 18.03444 4.7977133 8.6170435 -4.8486414 -13.559103 -4.0355525 6.120173 20.19073 -10.008661 -2.4946048 12.321908 -2.5158646 9.689828 10.250996 2.9845054 17.877605 7.1259956 -15.80684 23.397911 -5.555066 -12.519472 -6.714221 13.006131 4.834053 5.9831824 -4.445429 -15.887274 12.781291 -25.194065 -5.3756247 3.7812922 5.4154787 -2.7706804 -2.5352693 4.5251164 7.714347 -6.8569093 -20.208517 4.4122314 6.701436 19.678514 -2.2265863 -4.2011056 -10.960928 3.6950014 2.071721 -16.389458 6.993625 -4.6380653 -19.935474 5.3510346 6.584117 -7.3542647 -5.4712496 22.660868 3.938376 -14.385687 3.177005 -0.7868536 5.4490147 21.423204 -7.6700153 -1.6357664 -16.790556 -0.9080014 -19.945446 -10.643722 6.8102345 -7.6287746 3.7988863 8.011508 -6.8355064 7.2231855 -10.476522 -7.8008785 8.9412365 13.312295 21.665676 10.424758 2.1049235 -5.7769766 5.513247 -12.132113 -13.0168915 -18.4897 -1.2846792 3.4647536 -4.7365317 9.550141 -8.477092 -6.773647 4.1516447 20.906925 -3.8786287 21.065144 -6.520564 22.567694 1.1144236 -4.976822 -20.837112 11.113719 -0.6272941 17.51413 17.800386	Precorrin-6Y is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which six methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and reduction. It is a conjugate acid of a precorrin-6Y(6-).
91825672	10.084833 22.272953 7.8651543 -11.685712 6.2669654 -24.809433 -6.9554744 18.089537 1.0300775 17.158636 21.359655 -16.283554 1.0678349 7.0014353 5.8142934 -13.477818 6.9620066 4.0902195 -35.755486 10.950652 -21.78537 -18.58637 -17.67657 -22.851423 -18.832373 11.862319 4.8734326 23.851515 -11.5716715 -18.569227 -1.0521784 -5.5986156 1.0911604 18.411383 25.458326 11.966895 2.2669213 25.517529 -1.4561356 8.742174 -12.5684395 -7.078431 -4.3008766 -9.419878 -22.623127 3.3742561 7.4157276 1.1855991 -5.3963614 9.546278 26.350014 1.6218543 18.481495 13.810852 19.810158 -10.593719 2.407797 -2.4490073 -8.415018 -14.495052 5.786934 -17.582067 7.777718 20.610142 1.0263027 -0.16157156 7.815428 0.19023335 8.592357 -2.6560805 2.0679169 5.865657 -21.935675 9.257547 -3.0872445 3.9907024 -19.169897 11.764411 8.67678 6.1565933 -11.633765 -10.3302965 -0.12935749 12.797647 2.9859684 -2.2843213 12.890957 9.113086 22.629333 -13.560765 -2.4047637 2.896616 12.02239 0.8953404 -8.55397 -0.68533033 15.134207 -1.0579727 8.790931 7.172783 12.103521 10.658896 -13.711716 -1.7455096 -8.311813 0.94326234 1.5599365 -2.1019926 11.665726 25.996836 -21.303276 -1.8842261 -18.594604 -4.5788198 14.271211 1.0932919 -6.1377506 3.148078 18.008228 19.082703 27.80728 -1.7377443 -23.425114 -0.0073665306 15.762601 -34.852253 32.176544 23.590445 -3.5577369 26.308031 19.890867 -5.8908806 -18.910072 19.310583 28.414568 -1.0842592 10.471603 0.5064929 33.450863 16.51506 -3.9421232 -5.2347994 5.289744 19.116209 31.576847 -32.088783 -6.9860425 31.929848 -28.14686 2.0972037 13.980588 0.53875816 -28.046099 3.3107178 -7.394864 6.2519875 18.573864 25.71696 31.48919 -11.755685 -20.603237 6.158641 -21.98781 -14.853559 14.917037 -11.063149 27.086967 18.227427 -20.987162 3.7940679 9.038206 16.914476 9.789255 -5.426751 0.3496036 -6.378745 30.567104 11.545184 -5.2355433 -11.520411 2.1742256 1.300368 -9.106495 -2.8865938 16.053581 3.2138166 -4.796046 -3.4913375 6.5964246 4.861769 14.28242 21.204802 0.8987073 -4.130077 -6.503487 6.8832903 4.9383993 0.16626942 0.88338757 0.17674547 -11.392469 -9.976577 12.976118 17.636187 4.0975876 -0.5360983 3.0447178 -4.3448596 14.393008 12.066005 -1.2795676 4.1842036 3.9358315 -3.719419 0.84853905 7.4686213 -5.738059 4.145126 18.325447 -3.0202715 -4.787814 -2.1248116 -12.577719 10.064974 -27.692835 -7.8521094 -7.8871846 -1.2158618 -2.3797812 2.0046604 0.10586223 13.714597 -7.0899725 -9.645268 2.9885137 1.8024274 25.249563 -6.545857 -5.1908994 -6.7904625 5.6197524 -1.6611321 0.42288613 -8.698998 13.121096 2.4861267 3.4299204 -6.6108165 -6.1526785 7.1599016 18.468224 6.6883903 5.4812956 1.5908455 -0.22991261 5.013706 10.832986 -22.630577 -9.926862 -7.9167023 1.2339557 -11.44164 -4.945986 -5.812538 9.758935 -2.8905227 7.640267 0.4109115 15.175079 -8.159016 -3.8043265 3.8695278 14.388144 0.9824692 20.595953 13.472885 -1.8947092 -13.502011 5.879139 -0.22780037 -1.9168849 -4.551022 -11.64124 -0.4814854 18.794422 -3.7477288 0.31931713 -10.399646 12.483599 1.1231362 20.594704 2.578944 17.34652 -6.462231 7.3179708 -17.819012 0.3437007 10.159659 6.815388 9.5762	(6Z,11E)-octadecadienoyl-CoA(4-) is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (6Z,11E)-octadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,11E)-octadecadienoyl-CoA.
46891875	5.9131145 11.573008 3.8309555 -11.840694 6.131879 -11.541019 -5.3318133 12.636955 -7.498842 6.3409076 11.043184 -14.674875 1.8463378 -6.352189 -4.4677715 -7.282165 -1.4771234 11.062856 -19.304321 0.1370939 -11.116092 -6.909939 -0.8749068 -23.357803 -6.048034 13.01453 -0.7397252 16.151682 -11.97031 -10.776603 1.9714551 -8.490917 -2.2695708 11.202971 13.73315 9.614424 -9.443137 27.170778 -3.7699487 11.695251 -6.248369 -14.31254 -2.8656647 -7.306517 -20.83732 -1.1090453 -4.1204543 7.0906734 -1.1416104 12.046829 14.72319 6.1512413 10.349067 10.557056 10.495053 -14.518927 3.7110972 -4.0764318 -1.6913738 -7.729817 -4.462281 -19.617142 4.9821744 24.437195 9.802528 1.7706985 -0.28952217 -3.3594809 9.122635 -0.8124032 -0.7760908 -1.0061423 -11.75015 12.705575 -4.502803 1.3320892 -5.100948 12.612583 2.8477576 4.8262014 -13.2072935 -4.2607613 -0.37771258 12.131896 3.5466297 -0.4101913 9.101185 8.526912 24.525637 -12.134079 3.8660216 11.908033 10.336127 -1.7473184 -1.0761732 -2.287863 7.0488358 -3.2564642 13.129559 14.294863 12.228063 10.640253 -9.626202 -1.6259531 -17.913229 7.6559477 5.633356 0.10512683 6.521069 19.889355 -9.50356 8.820633 -15.889455 -1.8251609 4.7770357 -0.45816177 -3.6059704 5.5435023 11.822155 15.99784 21.982862 6.8386135 -17.491844 -1.4651033 7.716145 -28.62013 17.01222 21.099123 4.1752405 14.59837 22.362005 -12.322259 -8.823516 11.726098 16.31964 -3.740566 9.491866 7.3407025 26.826736 1.9050016 -12.420022 1.4947313 -1.070127 9.392788 23.150112 -29.080267 -9.515856 24.844934 -18.022305 4.41362 9.372843 2.176096 -13.261151 4.348163 -11.5465975 9.434632 15.078884 22.842823 29.632254 -2.9425664 -20.487568 2.7906 -15.016724 -13.9082365 14.673366 0.008684248 15.636826 17.569122 -11.453512 13.732361 10.960856 17.528162 -1.5831853 0.6876995 -5.3535895 -3.530109 28.732481 10.4260435 -22.202265 -24.579151 2.3466225 2.2847455 -9.342994 1.7956135 14.839203 9.559165 -1.8946213 1.2840548 10.049667 15.378164 6.0418735 25.742178 -3.86472 -1.6461647 -2.59863 2.4120822 2.5926528 13.252551 7.3265824 2.7957132 -16.951769 -3.7730217 8.455745 9.409635 4.900115 -12.305564 1.291843 1.7036488 -0.050129533 4.843097 -8.816587 -2.9841096 8.958535 -16.776953 -0.9515639 0.5214437 -13.512232 -2.259031 19.450632 -5.1047525 -7.4626656 9.678388 -10.802878 10.2668915 -34.876884 2.1000469 -10.889302 1.2027274 -11.982752 12.531538 1.2952564 6.338186 -12.305723 -9.970507 1.3818527 2.9821815 24.869658 0.33007732 -8.799973 1.9916462 -0.29149583 -4.215718 7.078181 -5.360258 8.329052 4.209988 4.970572 -5.150489 -5.605621 13.490708 11.407515 -2.1116967 -1.8745179 1.5451744 2.9273236 -3.9611454 9.996021 -18.284184 -11.852164 -7.274572 3.9309995 -11.228065 -0.016370142 -9.580289 14.810406 -2.4073122 0.96812564 -11.613428 13.610946 -7.3806844 -10.245313 -5.076931 5.941773 1.6104733 5.4333477 23.310057 -9.038688 -13.862236 13.063383 -5.8659883 -6.7080817 -5.4896793 -7.9310045 -5.660759 17.159609 5.02711 4.971125 -4.131901 11.491031 7.6529994 16.961967 3.1778588 12.823629 -1.7725352 8.952379 -15.139919 7.9667497 -0.20030834 8.015771 12.056727	1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine is 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a tautomer of a 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
26116698	4.7812786 9.026697 -0.6927559 -5.21657 -4.5882144 -5.51462 -6.8209953 1.4152386 -6.9054914 6.101485 9.91265 -6.206446 4.0538244 7.0716767 1.3574669 -4.206762 5.7791786 3.8898568 -10.979124 4.313694 -4.200505 -4.420596 -2.3026133 -8.256326 -5.339158 4.26899 3.8597927 12.559604 -4.2243366 -5.4792957 -1.394107 -4.990049 -1.708702 5.2176785 11.140723 5.8986444 1.1778747 6.164987 -1.4787837 4.535425 0.0826249 -5.591045 0.96144736 -2.4043226 -6.2937655 1.2148036 1.6478317 -1.0005174 -3.0464401 2.3790739 7.568417 3.4682574 5.3126945 6.0843277 1.2775942 -1.8357602 -1.5883712 -0.43926585 -0.47340256 -3.117658 0.115902156 -6.2401266 -2.8116214 7.2915916 2.0661516 0.71034884 3.2145047 1.3393607 3.6642501 -6.289163 4.6504555 0.9951016 -4.414788 -1.5326893 -0.81524384 0.7158987 -5.0001345 8.072719 5.5972667 3.8119202 -2.986203 -2.3227801 1.6154497 6.9504547 1.9335297 -1.6122578 -2.039455 -1.1182139 9.989916 -7.1325254 1.4400865 1.1354975 4.6684723 -2.2919648 -2.6984892 2.880245 -0.34366134 0.7420302 -1.4472759 2.0290625 4.1869173 -4.138325 -7.054182 -3.2927222 -3.2465591 3.6194658 -1.9705749 -0.52523553 2.3485425 4.724896 -4.800993 -0.84927034 -9.415513 -4.385167 1.058885 0.43748838 -4.427809 3.4533405 5.3758507 8.944086 10.097529 -0.55381423 0.5989581 0.20303567 7.8090434 -14.096589 8.308114 10.124568 -4.07076 7.6002293 9.199551 -4.691067 -6.5083027 0.31246498 9.114355 -1.6900002 3.4427254 0.1407057 10.67873 5.3188353 -2.952532 0.35296622 1.1902825 7.3655767 5.8308434 -11.246242 -3.3087468 5.493889 -5.4905434 -0.9573878 -0.98699445 -2.9276464 -12.627001 2.2496948 -1.4483854 -1.298319 1.6571592 6.8373175 9.002987 -4.0407887 -8.581302 6.746851 -1.2241007 -5.6383758 6.1132255 -1.6102482 1.9845628 6.6246667 -2.2868977 3.050642 -1.8614074 6.664464 0.3681402 1.7326438 -2.2991664 1.0966034 7.779442 3.4291773 -2.9934392 -2.769947 3.2595446 1.2000139 -6.7361245 -0.9841332 5.3698187 -0.10174541 -5.2419653 0.8344731 2.501608 5.7906237 3.3156724 9.274922 2.2326229 -2.411053 0.5648063 4.526746 6.7743225 1.8503126 3.3739846 0.9429569 0.97667456 -0.9237117 2.915421 1.6247995 2.6065083 -1.5045292 1.3030076 -5.2715883 4.3001223 -1.4315834 -1.0855696 3.4077623 5.748215 -5.802846 5.0504394 -2.5731227 0.08731513 -5.690728 3.200452 -1.5478969 -0.6532853 3.7514603 -4.7552347 4.3920693 -12.076764 1.6216292 -2.4911044 -0.82099813 -3.558007 1.9220543 3.3841755 1.1544381 1.7944771 -5.3743196 3.4552534 -1.7769535 6.1732163 -3.566125 -3.6754658 -5.9038315 -2.7557514 -4.001457 -1.0383041 -3.6482487 1.1336272 2.4961438 -1.0142026 1.4566623 -3.1227512 6.2676725 7.073949 3.1257024 -0.44399023 2.4771783 0.99687535 -4.0050564 10.066622 -2.4672694 -4.82151 -5.2258606 2.945039 -5.3509727 -4.9594707 -2.166706 -1.9338322 2.937985 5.565089 -1.9076138 6.29336 -1.5746529 -2.44978 -0.99338496 1.5358788 5.6222486 0.77116 7.242948 1.6177499 2.3775206 2.9984083 -5.69121 -9.198501 3.581741 -3.7920628 2.9110954 6.6876044 2.2569678 -0.62508297 -2.2218413 7.9081054 5.4192686 4.1424756 2.205516 5.934855 -1.4487531 1.496994 -3.394161 2.2743285 1.4403716 1.2627404 3.218863	Prostaglandin B3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin B3.
12254396	-3.5728662 4.5208516 -1.9455849 -2.0014746 1.0887338 -5.671483 -9.326444 -1.0090863 0.024190858 1.596864 8.767688 -10.630806 0.5542931 13.7649975 4.983311 -0.6716216 3.4646244 -0.26694638 -14.36794 5.499629 -2.0857074 -2.279647 -0.063153 -5.35888 -3.6605313 -0.22409512 -3.6632986 8.930798 -0.75858486 -2.100648 3.2265017 -0.054543413 5.0792975 7.049563 3.3169944 5.0290413 -1.0108333 2.371393 3.9396572 -5.004328 -0.41509172 2.0019743 -3.6525865 -7.2256145 0.16630511 -6.33209 5.784026 -6.4384103 3.8944824 4.6990247 3.9601498 -3.0753908 4.443322 4.878818 1.042833 1.8665621 -2.9971902 -4.264869 -6.023918 -4.271817 -3.849879 -1.4965436 -1.6478393 6.28153 -0.5232523 -4.491869 1.0907794 2.3418627 -0.9285467 5.770299 2.0374868 -0.34462294 -4.594702 -0.015501827 -2.474025 0.077938035 -5.7151446 10.3812685 7.8130703 8.446148 -0.94684666 -5.2962546 0.13752908 1.2706772 0.5023791 0.04495389 -1.9679343 -1.5604136 10.069506 -3.9528205 -4.5419087 -4.2426257 2.3006396 -1.3220127 2.1972165 2.923625 1.2192514 -0.0035088807 -0.44018024 -0.110382125 2.117673 -6.5333614 -7.071389 -2.6651738 1.6384778 3.0772104 3.812388 -5.0806637 2.323736 2.8323705 -4.7132697 -2.7257082 -7.0568476 -3.9898474 8.645874 -3.158246 3.3868182 1.229579 2.8365233 4.4717317 6.389765 -2.201182 -6.4809165 0.14854258 7.454705 -7.2641463 10.410954 3.3559365 -5.236178 3.8812408 4.325396 0.4639085 -9.617367 4.735499 11.154435 3.3925061 -0.16652559 0.21278489 6.3026953 6.3352327 -3.7421017 -3.2624915 -3.084122 3.1672192 7.185417 -7.187739 -3.6186604 3.8591535 -8.3379755 2.3678346 7.68619 -0.78970444 -13.31134 1.3480909 -3.2844982 3.6939027 8.217685 1.3722495 2.768595 -7.6502423 -4.025229 -1.2077852 -5.171872 -3.4366343 8.594815 -5.8754487 11.145597 7.1125507 -0.9765973 -1.3857912 1.5669627 -0.7290834 6.864666 -2.838511 4.473402 -2.6927178 3.7074645 0.763816 -2.351381 -0.06970671 3.0912104 -1.4562019 -1.8985615 -5.8178906 7.7516966 -2.2731338 -4.7561607 3.5720875 2.3426685 0.48837993 5.8645983 -1.6517944 -0.060798824 -1.2549648 -3.7471943 0.16267729 -1.2232752 -6.206516 0.7224636 -2.9836988 3.7724254 -5.115542 3.7391992 2.7717736 0.72659385 1.0445735 -2.0234773 -1.8510492 6.2093735 2.2670257 -4.8189607 7.8180757 3.674584 2.8568597 4.1254644 3.3764105 0.6820624 7.1970687 -1.3006617 -0.69187313 4.3697934 -14.041553 -5.5794992 1.7940106 -8.097153 -2.8571723 7.520899 -8.259968 1.4491929 -5.0396066 1.5116823 9.149553 -0.47418118 -4.2134066 -0.4635637 3.4773393 1.9748635 -0.89374197 1.958756 1.2605448 1.3565012 -5.6645193 -1.7808261 0.041643932 -0.2306488 -1.1834604 4.455751 -0.33746564 -0.3171069 0.4915408 -0.08089091 3.1232576 6.172434 0.6654391 -2.813619 0.27160966 1.5114977 -7.133393 1.9799329 -6.106339 -1.4261836 -4.489244 -4.9441233 6.2239857 -4.0060043 0.6661284 -2.9499192 3.2864037 -0.35593766 5.2557187 1.0690423 -1.7073448 3.2463927 5.7763386 11.194931 -5.048325 5.8381352 3.226685 1.8526163 -0.51426405 -6.842393 -6.673199 -5.911082 5.8821507 5.0586653 -3.308835 5.9951353 -0.099831805 2.664023 -5.4827967 1.5109172 0.8736262 6.282123 -4.6572323 2.6725297 -3.8636827 -0.48432755 2.049896 -1.6749941 3.4202926	6-chlorotrimethoprim is an aminopyrimidine, the structure of which is that of trimethoprim (pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge) carrying a 6-chloro substituent. It is an aminopyrimidine and an organochlorine compound. It derives from a trimethoprim.
3080928	2.5206745 6.574746 -2.8595257 -2.778073 -2.2559557 -1.5404783 -3.3064215 4.5970755 -2.7303073 2.8407328 2.036115 -8.839986 -1.7549403 3.8261998 -3.7520351 -1.5774684 4.049514 3.6630719 -6.9704275 2.4984717 -5.7174788 -2.5640454 -5.808102 -7.3730116 -3.8942473 4.6536093 1.8495687 9.510774 -4.6106772 -5.3684406 0.78323954 -2.2292302 0.8185673 7.1488576 6.948263 1.8709154 -2.2870965 4.9781938 -3.4657016 3.8840232 -3.689772 -1.7317076 4.2022195 -1.0875617 -7.9687343 -0.32872728 0.46164614 2.477233 -2.1008666 3.7073486 5.1323667 1.065731 1.8827085 3.8217776 -0.5962721 -0.3543729 1.8750826 0.510523 -1.017566 -2.0052347 1.9557493 -6.272802 0.971225 8.427084 0.36260322 -0.28669992 1.9870441 3.1720853 2.9617023 -1.2845371 -0.39651546 2.6758904 -2.5422652 -0.1362969 0.853733 -3.9212725 -1.1399366 9.487467 4.7978387 5.6337485 -4.97723 -5.682245 0.72032976 8.009487 3.3195553 -4.179314 3.977952 0.6389687 12.721629 -6.8013654 0.6459973 0.63840306 0.84038764 1.4041971 -3.2340202 5.3433266 -1.3637366 -1.521586 -1.3229947 3.5092454 0.8228891 -2.426932 -8.874628 -1.4489484 1.7046752 2.785554 -1.9298074 -0.9394514 -1.7043333 9.022536 -4.04957 0.40078476 -3.4542422 -1.0091865 5.918797 -3.406176 -0.0037159026 0.85761523 5.4790955 8.609431 2.7877758 2.5900562 -9.569923 -1.8286678 4.64264 -9.336658 9.931225 6.7428875 0.57331276 6.7009263 8.207759 -2.8837836 -8.773938 4.779328 10.374096 -1.0235589 5.1827154 2.9499583 9.685268 4.488859 -3.319432 -0.70693725 1.4143324 7.4935107 7.4246535 -6.471653 -6.0772543 10.524396 -4.002787 1.631617 0.9109637 0.2844624 -9.77127 1.6068168 -1.2034783 -0.5466291 8.402547 6.815528 8.424075 -3.2293963 -7.334038 1.0366908 -10.391661 -5.1294026 0.37491935 -4.8036814 10.454955 5.1477704 -3.008668 -0.22979766 -1.7855586 3.7059424 3.8624792 -2.8601866 -2.6992135 -1.9124749 5.1367626 7.38381 -7.079125 -3.49118 1.9081976 -0.71783864 -5.961554 0.8151015 6.7485113 0.0042189956 0.3792394 2.016677 3.379558 4.6896477 6.802943 9.223593 2.4882383 -2.7065804 -3.5505648 3.7781634 1.9545124 2.2908497 2.3362913 2.183953 -1.6426468 -2.5471692 3.3488328 6.7660336 2.851557 0.40382248 2.0187604 -2.4258354 0.67766243 4.2020445 2.3619683 0.15124142 2.0666385 -3.2922192 4.7778187 -0.40714288 -3.2298155 -4.655109 1.416344 -0.6200375 3.1127055 -3.1134856 -4.3049045 0.6991015 -10.573769 -3.3693528 -2.9352362 -1.0057411 -4.5394926 3.6596708 -2.9861953 -0.123793945 0.09354049 -1.411947 0.87925136 0.5937186 6.6349983 1.9535074 -0.69725424 -3.1514843 -1.5748549 -6.7750063 -4.3342624 0.28297067 0.67420304 -1.3222876 3.3081365 0.80303025 -4.1687136 2.0461543 9.498076 2.6007333 0.19284067 3.4582627 -2.3668234 2.8367767 6.7180653 -8.534126 -3.4639626 -4.5795574 -2.0363908 -3.6925893 -4.054319 -0.019575795 -2.3317883 -0.9716958 1.0656824 -3.7888958 7.013718 0.45246497 -1.2031041 -2.1344779 -1.2690964 4.60346 6.0671115 2.2720711 -3.1002994 -3.7224312 -1.4798017 -6.1467547 -8.72276 -3.7826905 -3.1410189 -0.63955444 6.4773436 -4.2086883 -4.522231 -1.3365887 8.095024 3.034564 3.514738 -1.1934893 9.891081 -1.5946755 1.217534 -8.688165 3.80016 -2.8078423 1.4975717 6.6557255	(3R,4S)-BW 245C is a 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3R,4S)-enantiomer of BW 245C. It is an enantiomer of a (3S,4R)-BW 245C.
119133	0.46843922 1.2692877 -0.43238157 -2.2023232 0.3425507 -2.3614793 -1.9210595 2.248828 -1.4870629 2.201257 3.2350733 -3.329163 -0.18142137 -1.2570493 -1.4359384 -1.1636434 2.8503556 0.37451664 -4.7603164 2.6222866 -3.28658 -6.651455 -2.9961975 -4.3303285 -1.0492117 1.1872818 1.506384 5.0424094 -1.157876 -4.367014 1.27572 -4.0614314 0.7289126 3.9080267 3.0419636 2.999552 -0.8221983 4.7631416 -0.4100804 3.1474137 -3.1004384 -0.1685946 2.0559645 -0.06337637 -3.3433335 -1.1685879 1.3641454 -0.2045648 -1.3294095 3.44891 4.2665467 0.7098799 3.370409 2.9243772 1.3140469 0.014925189 0.42110664 0.89545214 -0.39657697 -1.067409 1.2752193 -3.2299101 1.4486233 4.0318465 -0.5147705 1.3380107 3.0056758 1.0138197 2.4617672 0.06416307 -0.28227878 0.63463175 -3.6148136 0.12136985 -0.555303 -1.6329844 -3.8669353 4.853795 2.4350796 1.8688633 -3.8326197 -3.748259 -0.30203378 4.1684103 2.5366976 -2.6276429 0.54401284 -0.14905182 6.9032555 -2.8369987 -0.10498454 1.6054902 -0.028522104 2.5865998 -3.2287836 1.369385 1.2633302 -0.6268284 -0.14870065 -0.1619668 1.7703288 -1.3357707 -4.864201 -2.3726451 1.0462474 0.56520903 -1.8908715 -2.3672888 -0.35846305 5.09452 -3.4826524 -0.5490274 -3.441887 0.34427637 2.5325334 -1.1505681 -0.28581667 2.6556292 2.072379 3.2573853 2.5830421 -0.5626027 -2.1162024 -1.927209 3.4528072 -5.757677 6.5044646 4.6543612 -0.6667583 4.093795 3.705559 0.48481804 -5.406348 5.1387286 5.4649563 0.24651603 2.1019278 0.25253296 6.762299 3.212682 0.34310633 -0.6351712 -1.1212323 3.9738026 3.3752105 -4.3896165 -1.4644892 4.704525 -3.2208283 -0.79551554 0.58086723 0.38476437 -3.5977979 1.047662 -0.5440194 -0.7207486 5.0262203 1.8587245 5.5958066 -3.1659498 -7.125559 0.051319323 -4.2695613 -2.7353172 1.8009603 -3.1842973 5.7434335 3.9048295 -4.7543483 -0.48621845 0.3470625 3.381476 3.254696 0.892373 -1.8106993 -1.0176868 4.829015 4.884856 -3.3214738 -2.3708413 1.2057446 0.62978435 -4.322474 1.2450242 3.1504252 1.2983162 -1.4412254 0.6315673 0.96774006 2.3420327 3.7228942 3.072466 1.7024702 -0.10164882 -1.3476378 -0.0077907443 3.044432 2.5264318 0.8817895 0.4909801 -3.402997 -1.8155168 1.6698118 4.4213424 -0.17348789 -0.18503486 1.6068542 0.46526378 0.095632896 2.6608143 0.6953951 -1.369707 2.1864433 -2.226132 2.0718153 1.6475942 -3.1269255 -4.4920597 -0.47769892 0.16240121 1.3159596 2.5511394 -4.366837 1.5718406 -4.440249 0.039214388 -0.8195483 1.5291109 -3.3781621 0.15618476 -0.115663216 -0.18884833 -1.0862033 -1.6627467 0.6819631 1.6691209 1.9502873 0.38962892 -2.216257 -1.1301359 0.282682 -1.9570005 -1.9239886 0.19117078 1.1607368 -1.7424228 1.6947479 0.42070904 -3.912167 -0.07451331 5.2208652 1.7326328 -0.08932604 0.8381132 -2.0197756 0.27459735 4.5056877 -2.0422623 -1.1880516 -3.1833491 0.07776302 -4.1589694 -1.6466302 -0.5390896 -0.16480318 -0.43910974 -0.6129532 0.2434048 3.8932014 -0.13967752 -0.8151558 -1.8268064 2.6250846 2.2635365 3.244326 -0.13990572 -2.3492484 -0.99040604 -1.1183039 -0.7810396 -5.491673 0.20181043 0.15000781 2.0266814 3.1018271 -1.3864365 0.06284475 -1.5985749 3.3554583 -0.15483639 4.764193 -1.762985 4.8268275 -1.3517537 0.9018131 -7.0833178 1.4936181 -0.80238163 0.1407185 4.6307244	N-(3-oxohexanoyl)homoserine lactone is a N-acyl homoserine lactone that is the monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3-oxohexanoic acid with the amino group of homoserine lactone. It is a N-acyl homoserine lactone and a secondary carboxamide. It derives from a 3-oxohexanoic acid.
180550	1.7068517 6.458011 -4.6181097 -1.8285596 -1.32059 -5.255849 -4.169771 2.3560336 -0.4457957 1.3767331 5.402971 -4.976907 0.8959035 11.346717 4.0070834 -1.0961227 7.6894126 0.041113567 -9.830954 3.7643082 -2.1546326 -5.196873 -0.21100345 -3.7636511 -0.033382975 -0.6341572 0.7752069 9.931205 -1.8843529 -2.732645 -0.38501 -1.1924894 4.2204556 4.8660803 2.1639504 4.3733687 2.121422 1.740331 -0.8572782 -2.2049391 -0.8988062 2.1696196 1.8493402 -7.4975767 0.18617234 -3.764608 7.5331736 -4.7806644 1.9788328 4.1132927 5.45907 -0.6585561 3.736735 4.368553 -1.6563815 2.3447604 -4.4103575 -4.513311 -3.7158375 -0.74501026 0.3121304 -1.7319804 -2.7084553 2.8465521 -1.3634791 -0.4949584 0.2227322 5.5879765 -1.6341553 2.621947 1.8861277 0.25150114 -1.7574558 -1.1944537 0.09938839 -4.025837 -5.3501487 8.421431 7.682863 6.8646636 1.3127294 -4.0639973 1.0382756 0.9772368 -1.4754345 -2.3679729 -0.4892238 -5.7131486 7.3253226 -3.4046254 -1.933918 -5.05284 -0.3807834 0.5161859 -0.45069885 3.6605875 0.7431148 2.3928797 -4.595458 -0.38246605 -0.6254806 -9.803836 -7.332265 -2.1431565 4.993688 2.0638092 -0.60957587 -3.851302 2.2826073 -3.0464878 -2.8673446 -1.6502678 -2.8287878 -2.798761 5.996153 -4.6602917 1.8731067 -2.1151805 1.6918082 6.4473667 3.1961634 0.7739456 -4.2633886 -2.9834907 8.370391 -7.477569 5.9829984 1.2940403 -3.038027 3.4307976 3.6465807 1.2646596 -8.084911 0.93091524 9.405907 3.9478543 -1.2445754 -2.483624 2.0116255 9.177735 -2.82452 -2.079734 -2.8968852 5.683609 7.6764126 -4.9366083 -2.2905521 1.4638858 -6.7942076 0.9236884 7.3193808 -4.221341 -15.3936615 3.2859929 -2.035088 -0.70405596 4.754269 0.91257745 -0.8361095 -8.670374 -3.4009018 1.7585577 -2.2339282 -3.6835692 4.4165945 -2.078186 9.752665 6.2053742 -2.838186 -6.039385 -2.7584767 0.8941317 5.9857316 -1.4434413 0.0054411143 -2.5034297 2.614233 1.530489 -3.105734 3.2790034 4.7145305 -0.98080117 -7.7225933 -3.2572045 2.2904913 -1.9799721 -6.0771813 2.5299423 0.38781577 1.0191815 3.818312 0.07520299 0.525892 -1.0474998 -5.7423263 -1.695846 3.4394073 -3.3522584 -0.44778144 -0.17456734 1.5003306 -8.577236 2.6999886 4.898153 0.22906055 0.7549755 -0.18962461 -3.035432 6.1442366 2.129598 -0.79539365 6.6766334 0.4315902 -1.6011313 2.6965714 0.19446364 0.56653094 2.8496563 -0.10459147 -3.3353808 2.223699 -8.141856 -4.598047 -0.31224066 -5.303777 -2.4294343 6.2866173 -3.1299446 1.9478966 -4.0516887 5.282817 7.572031 3.695048 -0.88408643 -2.5839362 -0.6581098 -3.3270867 -0.53495073 1.3761849 -3.8953722 -0.66295826 -6.388734 -6.086407 -0.40872416 0.31119722 -1.7746022 2.8404756 0.34812963 -2.0797725 0.21931276 1.0290898 6.4853005 2.7424388 -0.81328934 -2.8753426 -0.34701753 4.9149647 -5.2495074 0.35591862 -4.4410377 -1.6810344 -4.447138 -4.6683917 2.5922308 -7.207959 0.98531693 0.15165675 0.58840346 0.36669844 4.683676 4.0134783 -1.7332883 2.5458622 8.391559 6.5323815 -3.5560496 4.6282263 5.8574038 0.80615586 -1.3889208 -11.395298 -5.9720383 -6.45167 6.894626 4.9430046 -5.917673 1.5826004 -0.207162 7.615519 0.20462191 0.41043717 0.76168346 7.6923256 -1.5866485 0.65675783 -6.7125244 3.2502427 -1.1352545 0.17996827 4.270219	(2S)-5,7-dihydroxy-6,8-dimethylflavanone is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It derives from a (2S)-flavanone.
65115	-0.44093403 7.734213 2.4481912 -1.965831 1.5813391 -13.747679 -3.3079996 2.0584438 3.8381667 2.9402494 4.268693 -5.9642906 -3.5600042 5.766757 3.4436815 -1.6760014 1.0459617 -3.2835517 -14.048141 7.0994744 -5.726973 -8.356559 -4.6523614 -6.02836 -5.2212105 0.3842535 -0.07270147 4.82698 -0.68801105 -3.9331264 -0.5844451 -1.1817756 3.0603633 4.0035596 6.926649 2.6461058 -1.73275 6.15766 1.4419422 0.8779011 -6.6085353 1.1705447 -0.41534638 -0.29580545 -1.1228651 0.15592936 3.849233 0.83128846 -2.0770817 8.553296 7.101839 -1.4289763 5.244022 1.8766168 5.6591306 -0.9619477 -2.015472 1.3832726 -4.736794 -0.010695651 1.5579588 -2.4770303 -0.6338884 0.9859563 -1.6874497 1.5836637 2.2744043 2.3092952 -1.3863664 -2.5205984 0.6907737 1.2659504 -2.2613883 3.7161105 -0.93288124 -5.104177 -8.04205 7.4242125 3.6704736 1.5632946 -2.1253502 -7.0658407 -2.6600015 0.03792665 2.2594757 -2.7995195 3.5643816 1.1912845 5.4656506 -1.356411 -0.6082315 -3.1661875 -0.5371993 1.7918166 -0.15981926 -1.7644917 5.0973535 -0.0032050163 -2.905389 -1.1582112 1.8773737 -0.43013 -7.426226 -1.1963865 3.9744003 2.2216 0.09622543 -2.4559839 3.2797952 1.8609259 -6.268496 0.5205069 0.90182275 -1.6384348 8.204348 -5.671344 -3.0105774 1.5878706 4.860396 5.338514 5.872207 0.7410202 -8.317255 -5.127758 6.331465 -10.053093 8.216477 6.3059516 -5.877623 3.2065177 -0.530261 -0.16817382 -7.185945 6.7806225 9.797622 4.6551194 2.7094383 -5.944777 7.4626045 6.5709805 -2.299204 0.10905129 1.7272204 3.8451304 15.06618 -4.7345204 -3.3181484 9.466744 -6.4710155 1.7995523 8.435663 -1.1572851 -8.025772 0.11539656 -0.21930072 3.5977788 9.130557 3.8758442 7.6153426 -3.5378897 -8.324467 0.6608591 -5.69502 -0.8527543 4.955202 -2.3143723 16.504316 5.3731604 -6.748167 -3.0136123 4.648969 4.6746945 6.4919124 -4.0278673 2.0934424 -0.7834505 9.531422 5.2394376 -3.9425316 1.0157157 -2.1178682 0.90599597 -8.044252 -1.4890773 1.3024187 -0.8330203 -2.0166707 -2.3312402 0.069808275 -1.1813565 6.5101094 2.5308814 0.15877831 1.3061796 -5.262616 2.4714677 2.516867 0.1079659 -0.40946826 0.098241456 -1.0789671 -5.182769 4.1548643 6.851558 3.073358 -0.5309555 -1.3107343 -0.6638594 2.8527699 6.0924506 -1.0245305 2.3077552 -3.6557083 0.443455 -0.34910578 2.6593466 -1.8024156 0.8316606 1.7006323 -4.784211 0.43228382 -4.716744 -3.3952405 1.6107562 -3.2669666 -4.634544 2.4930751 -1.7624348 3.4995031 -1.5041372 0.6595828 5.9317474 2.8182375 0.5889645 -1.9474065 0.014626186 2.0173874 1.0282459 -4.1234508 -2.0519476 -0.5026354 -4.287674 -2.4163108 0.020326992 4.096027 -0.13742276 3.555141 -2.619964 -3.695553 1.6686261 0.8459103 5.6045446 0.7409824 0.2489014 -0.45711046 2.3601298 2.1306605 -9.302611 -2.589969 -2.6083558 -2.9143028 -3.8688855 0.36620247 2.0347464 -2.4593735 -3.1347897 1.876132 2.9058342 4.610684 2.0090919 2.0100975 0.7564258 2.3197846 4.982805 12.557697 4.3751507 3.5132406 -1.3032643 4.358576 2.1108449 -3.4780533 -5.6607842 -2.396275 2.2980967 6.219046 -4.9607773 -0.6051743 -2.9805713 6.885295 1.7605917 4.2142134 0.046343923 10.315089 -2.5485883 5.2749066 -6.143495 -0.36452147 -2.0463593 4.6210375 3.5954647	4-nitrophenyl-beta-D-galactoside is a beta-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It has a role as an affinity label. It is a beta-D-galactoside and a monosaccharide derivative.
121596233	5.387002 9.432416 4.009496 -7.3439345 4.287404 -7.175847 -4.093449 7.68322 -4.6557446 5.4292626 10.521518 -8.395362 1.3752123 -1.8288964 -0.93102384 -4.9759803 -2.424635 7.334896 -12.513283 0.68804544 -8.536433 -4.9277635 -2.4524267 -14.273403 -6.016659 8.462125 -0.054390296 11.040177 -7.5390863 -6.819648 0.5283314 -6.1648116 -3.3808374 6.5450006 11.04042 6.8132763 -4.012039 16.466587 -3.1302505 4.725714 -3.4857183 -10.9827 -2.8140917 -4.912476 -11.584642 1.2615014 -0.4016777 3.2625203 -1.5792472 6.14108 11.894012 3.488705 8.6926565 5.852653 6.9673877 -10.287268 1.7160463 -1.5147434 -1.8636385 -5.215427 -0.4027571 -12.81854 2.8688257 14.95342 7.4236765 0.67973495 0.9019277 -4.368077 6.2697425 -2.8195927 0.54037225 -0.44807667 -6.548245 6.8453283 -2.9584455 3.1107774 -4.6226883 8.54006 2.3642607 3.2170506 -7.4074054 -2.4949894 1.5375487 6.770492 0.78116214 -1.3896375 7.690321 6.0231576 16.088924 -5.956854 2.25804 6.5219946 6.973737 -3.4991667 -3.0433621 -0.32144603 3.9782085 -1.4872243 7.8636394 7.908043 8.095272 7.1854825 -6.4247932 -2.2988207 -10.115839 4.120164 3.0562782 -0.1239239 5.3311205 11.817421 -7.4921203 3.0028334 -11.000706 -0.70471454 4.7243586 1.4077734 -5.257831 2.0369887 8.718526 9.284662 16.379187 3.540054 -11.199438 -0.67097473 6.3803344 -20.328518 11.449522 14.533692 1.0364139 9.759478 13.071749 -7.7628894 -5.6409063 6.0912776 9.688494 -2.567276 6.2792215 2.964115 16.68376 0.937003 -6.843603 0.5328175 0.6043949 6.541347 15.056938 -17.69723 -2.8504686 16.10494 -11.0252905 1.8635151 5.0253673 2.0512948 -10.46395 1.4147432 -4.867327 5.5644827 7.689353 15.088451 18.000277 -1.201151 -11.590986 3.2754023 -8.627723 -8.39421 11.124521 -0.3927329 8.044993 9.690234 -8.303601 9.785574 7.3478923 12.419814 -0.90171134 -1.8668584 -3.1069007 -1.890398 18.435163 5.3758936 -9.742854 -14.481916 0.2630964 3.2961597 -5.916773 -0.3952729 7.8872337 5.0246525 -1.1593506 0.5024508 6.9817553 9.091571 2.998389 17.66123 -3.4709797 -0.86575305 -2.402183 2.6440406 1.2928259 6.627238 4.1999817 2.5496266 -10.007254 -1.3604803 5.0427 5.42778 4.250347 -6.687309 -0.32268322 -1.0712314 0.9021967 2.908504 -5.407445 -2.169627 4.5444703 -10.109561 -2.7423017 -1.1020353 -6.0586157 -0.7964093 13.158121 -4.264515 -4.431305 6.291203 -4.8363247 5.5409703 -20.927008 -0.124506816 -7.0591297 -0.8259456 -6.4394355 7.9228263 0.26961052 4.9476924 -4.5660853 -5.7779665 2.7464473 -1.2384547 15.149221 -0.7464265 -5.890656 -0.044767916 1.2084265 -2.4478278 4.707607 -6.0194564 7.361019 4.0226417 0.46997643 -2.4468226 -3.5378165 10.311868 6.1693645 -0.26653308 1.1154509 1.8208075 2.2607477 -2.9908526 6.017488 -12.433928 -7.5196767 -3.6875644 3.9178228 -5.2237277 0.68954 -6.6093745 9.618896 -1.1841506 1.4942561 -6.5797696 9.424401 -4.3391414 -5.5270667 -1.8322256 2.4001193 -1.1188705 4.991455 14.938602 -3.2454677 -8.770603 8.417744 -2.9517336 -2.0845094 -3.1593146 -7.4029503 -2.9730792 12.654461 3.128564 1.7708607 -2.9171443 7.391172 5.46487 9.166882 3.269679 7.614101 -2.8694885 6.631032 -7.849566 1.466466 0.8447796 4.6869154 6.5404596	1-(octadec-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion is 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl group is specified as octadec-1-enyl. It is a tautomer of a 1-(octadec-1-enyl)-sn-glycero-3-phosphoethanolamine.
99650675	3.5335312 12.02864 0.5320143 -12.978641 3.270719 -9.131004 -10.522516 11.780641 -8.531797 5.5922422 14.273568 -17.582802 2.3659332 5.2380404 0.03382325 -9.542396 1.1231608 9.350137 -22.353737 1.4910496 -11.974656 -6.8256793 1.4251232 -23.27556 -4.78533 9.655034 -2.0784135 19.551489 -11.872237 -11.22268 1.3435743 -7.3726816 1.2146534 12.30638 10.043838 11.841097 -5.9753017 23.446304 -2.5601058 8.09439 -4.853995 -9.744294 -1.774849 -10.784761 -14.529187 -3.4728239 4.1149306 1.4914875 0.43536714 14.077454 16.39465 4.9735603 10.976419 11.611309 6.973637 -10.428754 -0.35628176 -7.9526644 -3.6247983 -3.63753 -5.4342165 -17.22013 0.22311535 19.758698 7.6667395 1.556042 0.21956216 -2.3139741 6.9920387 1.4968584 1.2578783 -2.3046463 -8.748254 9.343443 -6.834009 0.53946567 -8.4446535 17.501904 8.626829 8.689234 -9.502049 -7.421477 3.195031 8.822387 1.9509245 -0.649328 5.2759933 6.4015903 26.414833 -12.751824 0.07329928 2.7910318 7.889126 -2.161004 1.8107399 -0.36705014 5.3637223 -1.9201195 7.449226 11.593881 6.024945 0.12775749 -11.806616 -4.841322 -11.630251 8.183281 4.72638 -3.4918609 6.1005793 15.779093 -10.972353 5.4206233 -17.454298 -3.1782167 7.929809 -2.7679875 -0.3323236 4.8964987 10.645834 18.65932 20.75215 3.6050956 -15.736843 -5.1215386 12.863716 -29.416462 18.894924 20.119356 1.5172817 12.43328 21.417564 -10.092994 -13.003469 10.08096 19.172815 2.028728 3.50486 2.6039505 22.319466 6.798023 -13.474395 -0.6752319 -3.3958185 11.418972 24.557524 -26.771637 -7.9654803 18.724695 -18.701624 2.9037597 12.16499 -0.4694716 -19.954483 4.6710157 -10.828068 6.1894007 13.354826 17.953928 23.599401 -9.066546 -17.279716 2.1768165 -13.40116 -14.607033 18.510057 -1.722418 17.067968 17.875786 -10.148752 10.237691 9.542712 13.260892 2.755394 -0.47330177 -2.2446942 -3.8967075 25.45026 7.737196 -20.883547 -17.877768 6.757663 0.64497465 -11.667218 0.17415544 12.592997 6.9939375 -8.097971 6.3406515 7.7961507 12.174651 9.51078 17.92689 -4.8918624 -1.1989015 -4.739298 -2.5232687 1.9303973 9.638772 5.4363995 0.9692912 -11.924244 -8.142555 5.4224496 9.32037 2.5601642 -8.471866 -0.39477137 -0.46427497 4.47056 4.9126496 -10.095632 3.1012986 10.474277 -11.117497 3.3134243 2.6428719 -10.744719 2.4073074 12.6386385 -6.0351176 -2.69162 -0.00014424324 -15.212923 4.5919337 -33.630478 3.6444385 1.0985847 -3.5274324 -7.0675197 5.132951 3.7296162 11.8181505 -5.7078996 -12.902071 -0.76982594 2.3323255 18.665552 2.0654786 -5.7950573 1.3280385 2.327546 -9.161353 1.6825675 -4.9612536 5.873251 2.0086358 9.607175 -2.59569 -8.833533 12.400706 9.431604 2.4552014 4.309956 -0.3547946 -2.09379 -4.467947 12.027113 -15.466958 -8.30252 -13.361536 4.138154 -11.344065 -4.4911313 -2.5057802 5.03672 0.30154434 -4.3285275 -8.8947525 10.33763 -1.0159109 -5.3326645 -7.2591166 5.760643 10.199513 13.113778 14.174555 -2.5333097 -5.5543847 12.000201 -5.599488 -13.1443205 -9.400322 -8.88822 1.9338596 17.269897 4.3276052 6.6058054 -4.854355 14.205002 6.8841267 12.801991 5.949265 16.62514 -4.612438 10.320372 -14.358064 7.883419 0.13020392 5.346437 10.9579735	(R)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester is a diester obtained by formal condensation of the carboxy groups of glutaric acid with the hydroxy groups of (R)-1,2-di-O-dodecanylglycerol and 7-hydroxy-6-methylphenoxazin-3-one. It is an ether lipid, a diester and a phenoxazine. It derives from a glutaric acid. It is an enantiomer of a (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester.
25271614	2.5844157 4.0822463 1.024169 -8.556998 3.045944 -6.0703816 -2.0584664 7.5300775 -6.974227 3.645277 5.05813 -11.669756 0.367748 -4.480035 -2.5291305 -4.6975436 -2.9948807 6.2466927 -10.640767 -0.51352626 -7.176213 -5.1034985 0.93863153 -16.795729 -2.5019581 9.409587 0.88761944 9.59726 -7.208383 -6.099803 1.4046137 -5.7657495 -1.1004251 7.4579825 7.1810374 7.782872 -6.935144 17.590126 -3.4380069 9.640786 -3.8914385 -10.44216 -0.8374666 -1.6970909 -12.491562 -0.45785484 -3.767862 4.1179137 -0.39750355 8.873083 7.8798904 5.3236904 6.559567 6.835519 5.3503275 -9.013138 2.7530258 -1.2953204 1.6297536 -4.0568595 -2.0306058 -14.292363 2.4610815 15.386666 7.778891 0.5053727 -1.0360965 -1.6892083 3.079414 -2.1581714 -0.18103623 -2.6152194 -5.1083903 8.112284 -2.6205773 0.44076115 -0.14437231 6.800137 1.569616 1.7666757 -9.173178 -2.77499 0.97096467 8.60128 3.1749341 -1.9672924 4.389298 3.91176 14.488425 -6.3846316 2.9735167 8.394404 6.293893 -1.4634955 1.5533384 -1.0854279 0.591111 -1.0133202 5.9204106 9.409538 6.744189 5.941128 -6.4541655 -1.7584258 -10.148467 6.6875796 0.9413836 3.7045093 3.877681 11.104723 -5.7869263 7.4875183 -9.735204 -1.9871539 1.7141514 -2.1960773 -0.9719808 5.5563693 7.1373386 11.661565 13.210154 5.5956426 -9.718399 -1.2214729 3.4585016 -15.738072 7.9071136 12.843496 0.5847237 5.9140997 14.189757 -8.554393 -4.873844 4.729762 7.6998777 -4.1409307 5.4753056 4.035345 16.836233 -2.3194056 -9.34335 1.2899232 0.13340567 6.368473 13.633504 -18.0829 -6.5218844 12.719216 -9.166594 2.3104317 4.1530786 -0.92780185 -8.207904 4.0141125 -6.8122396 4.964088 8.180962 12.837549 17.100063 0.14859241 -11.505518 2.5336978 -6.790864 -9.15785 8.879929 1.3359451 8.157207 10.928949 -4.96385 8.78126 4.4047 10.770441 -1.0685904 0.97724086 -3.238674 -0.5652481 16.691849 6.440322 -15.729748 -16.956392 1.8691882 0.99868876 -6.4280567 1.7754318 9.310762 6.1869926 -3.5660868 0.82855403 7.6556606 11.82582 3.7615352 15.452753 -4.470605 -0.5008522 -1.3044248 2.3499718 1.180495 8.540126 6.879325 1.4646467 -9.04794 -1.2286304 3.9297266 4.5302014 2.173982 -10.571417 1.3886755 0.14221495 0.6944429 1.2685083 -4.1817656 -0.71573853 6.6308193 -11.188024 0.6241592 -2.063899 -9.865473 -2.502605 10.536637 -5.4618673 -4.5978084 7.466418 -5.7661877 6.201404 -22.75463 2.5038116 -6.4252853 1.4036889 -8.614789 10.016634 -0.40847716 2.6082458 -7.181497 -5.4407077 1.2042861 0.3462685 13.634853 1.1002553 -5.5413084 1.559473 -1.3143834 -4.309835 4.152379 -2.8501558 5.3020053 4.129695 2.927174 -3.6197536 -5.910827 8.140433 7.962092 -1.1033292 -2.2979064 3.5625722 0.5394974 -3.7160132 7.8535624 -9.33438 -8.530652 -4.7771864 1.6315093 -7.568936 -0.20546493 -5.481211 6.395612 0.26212537 1.238676 -9.469298 9.459608 -3.8828604 -6.358622 -4.9740267 1.2324121 3.3700092 1.0980643 12.769405 -6.004284 -5.92727 8.219272 -6.002944 -7.3850327 -1.685981 -2.6409984 -3.3419945 10.371585 4.272258 2.0497603 0.020621138 7.547835 5.925473 10.088258 2.443019 7.29047 -0.9039428 3.2303655 -10.808881 7.163948 -0.96771735 6.0623307 7.232001	3-hydroxyhexacosanoic acid is a 3-hydroxy fatty acid that is hexacosanoic (cerotic) acid substituted at position 3 by a hydroxy group; a component of bacterial lipopolysaccharides. It is a 3-hydroxy monocarboxylic acid and a 3-hydroxy fatty acid. It derives from a hexacosanoic acid.
75019	-3.0154238 1.7151418 -0.14492792 -1.7157638 -0.2902167 -4.5633388 -3.8444395 -0.061867237 -1.6905534 1.3675915 4.065712 -5.611348 1.124467 6.903566 3.1350856 -1.4826882 2.4240048 0.71684706 -6.667029 4.308894 -1.4305431 -1.6831018 0.9617804 -5.140259 -1.076697 0.33518863 -0.66576695 6.089167 -1.9967531 -2.1132464 0.7438158 -1.3839772 2.5492048 3.626574 0.29509878 3.4960465 0.03910988 2.9207788 0.68632746 0.70045996 -1.2697914 2.2561214 -0.04804963 -3.8794217 -0.47328177 -4.0303698 3.6577682 -3.0342453 0.7455102 2.8539581 3.653202 -0.8106596 2.1788445 3.3098307 0.08913506 0.53837276 -1.328263 -2.4680018 -2.0749345 -1.5343329 -2.2340505 -2.261936 -1.813521 4.259067 0.1831868 -1.6917691 0.53654546 -0.39505118 1.6261418 1.4906951 1.2857212 1.090057 -1.2373197 1.6841545 -1.3779314 -1.758585 -4.33299 5.220667 3.442245 4.512084 -0.88626283 -3.5763984 -0.22944257 0.4015228 1.3096262 -1.183449 -2.0874088 -1.4222351 5.9381456 -1.6841545 -1.915787 -1.0577682 1.7434839 0.48143768 2.2996862 1.0764188 1.3929582 -0.2198257 -1.1075838 -0.62239885 0.09272938 -3.2721245 -3.823014 -2.9665992 0.24827796 2.567479 0.13244283 -5.0841465 1.5894439 2.403301 -2.0179305 -1.529339 -4.7684717 -1.3099421 3.1390994 -1.4939964 2.774557 1.2319112 0.26559797 2.4702334 2.7422705 0.37514597 -2.406776 -0.3341152 3.9700928 -5.938981 3.9460216 3.70655 -2.2853456 1.2849569 3.0450306 0.5539557 -4.9472218 1.2615982 5.0106854 2.3334332 -0.6611369 -0.10390544 4.9660897 3.3638449 -3.3282878 -0.23023048 -1.4289644 1.8265738 5.996463 -6.7837257 -1.869239 1.0998638 -3.547113 3.077201 4.1816907 -2.140957 -7.797557 1.7062263 -1.4680982 2.9180453 4.1468844 1.40542 3.842668 -4.0091724 -5.5903583 0.3865236 -1.5083201 -2.0499785 5.25069 -2.7255936 5.9901443 4.2501783 -2.6927543 -0.34294164 2.1480753 1.5894248 3.1252656 -0.03294272 1.804247 -1.5956615 4.697175 2.723041 -4.656595 -1.6958754 4.1878285 -0.8883888 -4.067191 -1.0163538 4.220477 -0.33815503 -4.2190256 1.8589078 0.5119031 2.04783 2.81604 -0.1778464 1.1820207 -1.6810297 -2.1973755 0.39984745 1.9072645 -0.4579848 1.6317291 -0.85774475 -0.6138817 -2.2103167 1.6981442 2.727418 -0.22931549 -0.4990351 -0.72143424 0.41810843 3.0057492 2.6234825 -1.426168 3.0543509 0.92652947 -1.9822248 3.4660103 -0.15029323 -2.7221224 1.9452335 2.1112545 -1.1650243 2.1848793 -3.01457 -4.566106 1.6999781 -5.4023757 -0.40204376 3.4418643 0.607149 -1.3922745 -1.7390758 1.4547036 5.1644588 -1.5168469 -3.1013396 -0.5865214 1.4442954 0.48027304 0.45371628 -0.8415073 -0.11936459 0.16990077 -1.5284662 -1.0170146 -0.4258017 0.75266993 -2.2081137 2.040231 -0.49349424 -2.4428124 0.6912211 1.0402147 2.330431 2.3097057 -0.06206064 -2.0807173 -0.9345508 1.9311979 -3.1197166 -0.22120944 -3.5663607 -0.7692163 -3.908697 -2.745687 2.0323248 -2.5903342 0.28194103 -1.0666213 -0.14871857 0.44112596 1.3716356 -0.24818617 -1.7083888 2.1670222 4.323801 5.6011343 -1.2435668 1.0483071 2.2033443 0.9596043 -0.6484776 -5.864553 -3.089019 -3.7805142 2.8270514 4.3372383 -1.7549793 3.6462986 -0.33814156 4.1458216 -0.8632255 2.6885471 0.43754274 5.1630216 -2.4529674 1.3144275 -2.718368 -0.33374363 -1.0985143 2.476176 4.965249	3-(3,4-dimethoxyphenyl)propanoic acid is a monocarboxylic acid that is propanoic acid substituted by a 3,4-dimethoxyphenyl group at position 3. It is a monocarboxylic acid and a dimethoxybenzene. It derives from a propionic acid.
118753213	2.4837756 8.303273 0.08542763 -1.8500788 -2.1261 -15.3772335 -3.8312056 -0.054786056 6.8152966 5.452507 4.0229077 -7.071798 -5.619234 12.202395 4.421326 1.3626157 9.034872 -4.4875774 -18.185991 10.51679 -7.7564883 -11.781321 -8.682954 -6.237106 -8.193756 4.0240974 0.95025784 12.673784 0.6136419 -4.658173 1.8875782 1.4993979 4.112863 8.8769 13.479362 0.30072927 -2.0907261 7.3058805 -0.78252774 -0.3891903 -11.239402 4.209509 4.985304 -1.8757684 0.025752261 -2.8757343 3.6516938 -0.44894972 -2.2290926 13.106887 6.806166 -4.4643197 7.1746945 -0.20927346 8.181487 5.423934 -4.227274 7.1129923 -3.555952 0.17255871 3.4667552 -5.5087776 -3.3271916 8.279458 -5.209944 -1.7598232 2.3720505 5.401255 0.30561164 -5.7270904 -1.6101376 5.5557847 -6.3556094 1.672744 2.8913388 -8.247531 -12.265073 12.799579 5.028417 6.2944937 -4.511963 -7.371092 -2.7010527 5.096129 3.7727952 -6.6928086 5.2607393 -2.0014863 11.694095 -5.512009 2.083261 -4.7924843 -4.054384 3.4474635 -1.5394771 -0.1257471 3.3747928 1.7921779 -3.8879638 -4.129824 4.533954 -8.175467 -12.817711 -0.09386581 11.363404 5.2347665 -5.98675 -6.3267407 -2.723946 6.7186623 -8.274753 1.9473385 6.0922546 -1.9899513 13.271764 -10.646056 -0.56027263 3.58984 8.892598 8.678129 6.1904655 2.6058109 -8.886153 -5.4232473 9.795737 -16.612831 13.808307 7.719076 -10.76148 7.721847 1.1892651 3.5665731 -13.147108 7.667655 17.982616 6.7523384 5.762106 -1.081177 11.251658 12.087344 -7.823958 0.2887311 2.9356587 4.7718544 12.890786 -6.9675703 -8.166665 9.262261 -9.2779045 3.3677454 5.9407387 -0.6197848 -10.312183 1.6175814 1.4853286 2.6820343 14.499369 4.649804 11.242175 -7.6957674 -13.85028 1.3442272 -8.111001 -2.459171 -2.5703945 -3.8295727 21.62288 6.4354615 -8.52021 -3.6160016 2.413464 6.0847735 6.6989927 -0.9277429 -1.8924415 -1.598359 5.9959784 9.671623 -4.5215917 3.9332788 -3.9940038 3.235285 -12.870939 -0.828639 5.1219754 -2.94375 -0.83811677 -5.1630692 0.6192713 0.5107159 9.863922 4.336879 4.7868423 -0.17800966 -0.8694042 4.1257 5.936332 0.52253556 1.5543553 2.2991025 4.5308495 -2.2319355 6.469638 9.71953 5.5586686 3.366947 -0.18808842 0.43822792 2.1729348 7.907717 0.66360325 0.8465562 -6.378239 -3.9379306 2.0575624 6.670678 -1.3513682 -1.9665723 1.1807349 -3.8453937 3.2153714 -8.920304 -5.37555 3.6545641 -2.3850443 -9.476349 -3.8508015 0.7624675 3.040292 1.6234733 2.1266363 3.897905 4.8785 0.8292467 -2.6451626 2.7572095 6.2564564 1.2021675 -6.3691974 -6.5138545 -5.891436 -5.6379876 -5.6730742 2.6910899 0.31056917 -1.4339962 2.3922539 0.31641674 -3.2747285 -4.743842 3.6662805 4.8428607 -3.5823827 5.0624037 2.3761916 8.892217 4.865034 -11.528533 -1.8161154 1.5734344 -8.52729 -1.9928391 -2.608399 1.5192864 -7.126863 -5.0262256 3.430869 -0.3229913 7.0453854 1.0375354 0.01999095 -1.0401735 -1.3830535 7.8248997 14.977984 4.028335 -0.039217204 -2.917896 0.53022754 -1.219014 -6.9493475 -8.722952 0.25636268 2.3718734 4.97177 -10.718307 -7.7610254 -4.4015417 12.611992 4.3854957 1.691438 -5.4989386 17.651342 -0.9599028 0.052469194 -13.995983 1.1947924 -5.725757 5.88743 6.222894	17-epiestriol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. It is a steroid glucosiduronic acid and a beta-D-glucosiduronic acid. It derives from a 17-epiestriol. It is a conjugate acid of a 17-epiestriol 3-O-(beta-D-glucuronide)(1-).
5092	2.0437202 5.8068533 -2.0035496 -1.0395402 -1.7243387 -3.4377391 -6.037713 -0.4362533 -2.346736 2.4109452 5.0720067 -4.5512414 -0.38634098 8.709101 0.8345495 1.8134271 5.980075 0.74451506 -6.077364 6.1745443 -4.403904 -0.77788377 -2.85757 -4.302935 -3.434485 0.9849853 -0.4844776 8.951217 -0.5232822 -0.44086337 2.201845 1.2034947 2.8239174 4.4091554 4.6080513 0.15412226 -0.2834787 1.245418 -1.3435661 -1.90455 -2.8873634 2.6680684 2.934045 -1.879806 1.8435154 -4.1144357 4.90068 -3.5658698 -1.2277685 2.4908173 4.864479 -1.7690692 2.3828392 0.96171206 0.034933306 2.7796125 -0.8166454 0.09105313 -4.7246995 -0.037159175 0.26085174 -1.2043177 -3.6107433 4.6801543 -0.3953209 -1.145416 0.26236483 2.4897623 1.069984 -0.44087732 -1.0952618 2.9577167 0.10848759 -0.91798925 1.4095424 -3.1697936 -4.770125 9.373995 6.55322 5.208266 -1.886169 -4.6300135 0.17525262 3.4663825 2.605777 -4.278687 -0.04544887 -3.7058277 11.172336 -5.442046 -0.43121088 -4.7317615 -1.6566639 1.9190263 -1.3921912 4.54152 -1.4087017 -1.7714813 -2.907876 -0.30539474 -0.0017130785 -8.0404215 -7.3939757 -2.217786 6.441625 2.0079217 -3.2205777 -6.1277614 -1.7184975 5.041992 -3.553912 -1.8158354 0.1752519 -0.062045813 7.608365 -5.068776 0.9399327 -0.41307363 4.135939 4.3086114 1.9633516 0.68195254 -4.731583 -2.3105786 8.012045 -8.484209 7.8673177 3.5318234 -2.2949145 4.38057 2.882856 1.4078931 -9.029158 3.8535867 9.176483 3.5265973 3.0004308 -0.40896577 2.3767712 6.9956555 -2.3965044 -1.8548851 -0.14401254 5.0356755 4.470679 -2.8362725 -2.8866615 4.695071 -3.3197918 2.9185812 2.266482 -0.32572755 -8.315929 0.37875363 -0.27087012 -0.41110396 5.757662 0.2696681 2.4003706 -5.905634 -5.2722044 -0.30143222 -7.081746 -1.8718705 0.32280374 -4.527554 8.083079 3.7841907 -2.0125933 -3.2999868 -3.0671828 -0.5019114 4.4516478 -2.7530968 1.6305262 -1.8225976 -0.39059323 4.346688 -3.1688066 2.990265 2.858737 1.3633106 -4.971678 -0.9302715 4.7901154 -2.6267114 -0.9953373 0.043378986 0.36261442 1.3298327 4.3362746 1.1956013 4.189765 -2.5219185 -4.284571 1.2672334 2.8169894 -1.9488727 -0.04888308 1.2592975 4.502011 -3.909402 3.788086 4.326476 3.779724 4.271949 -1.3265495 -0.29280972 0.99363935 5.417437 0.16660243 1.5130626 -0.65989214 -0.6894298 5.1806335 2.1922433 0.414608 -2.3610396 -2.1837406 -0.45367178 6.025925 -7.0044856 -3.9309542 -2.477952 -2.9618247 -3.810514 2.4036267 -2.9468582 -1.0157045 -0.37350577 -1.6212835 2.7319138 3.5915005 -1.3176379 -0.916777 2.0086837 -0.6871511 1.8589586 1.2767404 -2.543496 -1.066884 -6.120209 -3.5886612 0.61016 -2.7955139 -1.4151357 3.1117194 1.7190146 -1.9158728 0.0040193945 2.3102715 4.098982 3.7727222 0.8735855 -3.4575412 2.8640661 3.8474152 -6.8457155 0.6295519 -2.9943547 -5.179403 -1.1189911 -4.5775156 2.3301923 -7.720933 -2.4510407 -2.5558004 -0.7561 3.121387 4.1525974 1.0186127 -1.7541702 -1.1468124 5.7079816 8.4629 -4.5418305 0.4655581 -0.6805778 -0.42191476 -3.6353157 -8.816568 -7.4984894 -5.765921 4.0769606 3.2955997 -6.7412777 -0.8861563 -2.8014624 6.5641847 0.25258338 -0.29994443 -0.81547683 8.546017 -1.6587816 1.507887 -5.4476733 0.70467293 -3.2973883 -0.23075317 5.4913173	Rolipram is a member of the lclass of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.
146170800	-0.3526046 6.884917 -2.4629788 -2.4280984 -0.6227334 -0.6753248 -5.2041006 4.5907383 0.39657295 1.5319233 4.246778 -7.3979115 -0.18558566 11.432484 0.2584921 -3.5254683 1.6723286 1.7708714 -10.055043 2.9184906 -4.3215723 -2.3294637 -2.9399707 -4.158257 -3.3047607 0.11755836 -0.24653086 4.9278727 -2.7373908 -4.823333 0.85019284 -0.28987962 1.9626886 5.455522 4.251525 4.699395 0.9545484 2.7992306 -1.2778475 -0.9864987 0.4181286 -0.6101135 -0.12890309 -2.9033272 -4.4294024 1.1876932 4.343046 0.0543853 2.008646 1.0729452 4.156131 -0.28101817 1.4470391 4.1752906 -1.3389577 -3.182519 1.1150929 -4.8528833 -3.1435776 -1.8554093 -2.1900816 -1.0297296 1.0535437 2.168269 -2.0396404 -0.42265373 -0.37605366 2.7923481 -1.33809 1.0577064 1.6062421 -0.3067723 -3.1217089 -2.1835978 -2.6077216 0.09500608 -1.9557496 6.1111717 5.261091 4.9135113 -1.1246933 -4.141776 3.552252 3.3876119 -1.9417382 1.3760828 3.1021206 1.5689865 6.1107554 -5.4043446 -3.7760637 -1.6712501 2.054544 -1.1295624 -1.2252219 3.257953 0.42321563 0.7106568 -1.1418682 3.06578 -1.8116461 -2.402152 -5.676408 -0.83863455 2.1839693 -0.42822775 2.7989428 1.8369805 -0.688537 3.2959206 -2.9946563 -1.8459241 -3.940957 -4.6313176 5.851797 -2.0815272 1.5350771 1.5888664 2.9631362 6.2537756 3.8268445 -0.3734542 -8.790961 -1.1928936 4.0558047 -3.945552 8.413414 2.8546278 1.2254548 3.9803903 5.858788 -0.65713865 -7.6399355 1.707515 9.763624 1.2003115 2.768555 0.111145884 6.8542423 7.5093203 -1.905435 -2.0071478 -1.0208402 5.3213463 6.632205 -3.3499017 -3.724291 5.861229 -5.578644 -0.27570796 5.4065585 -0.12978892 -11.1066475 0.5792923 -1.9658196 -1.7313327 5.6751804 2.9949815 2.7327955 -5.1951246 -1.3762598 0.5827611 -8.453931 -2.9137316 4.0545506 -5.7283354 7.391735 3.4584615 -0.28655583 0.43869388 -0.080602616 -1.7886133 4.948667 -3.3105392 0.8003345 -1.9544975 3.9884355 1.7474182 -0.63469785 0.60943043 1.6427679 -1.5500103 -1.2997315 -0.5701766 3.4050703 -2.5833704 -1.4455328 4.545729 0.39028555 -1.4561745 6.85832 2.9468317 -1.5282968 -1.4614869 -2.3455238 0.29169852 -2.1220653 -2.3982701 -0.4051886 -0.7304833 1.6820374 -4.8178787 0.76946646 3.4760091 0.26973093 3.724296 0.847602 -3.5946116 5.265506 1.6611412 2.5635083 5.207581 4.134666 5.1817403 3.468977 1.6595372 -0.071211815 4.510659 -1.7474475 -1.3171029 -0.4914281 -9.153599 -4.7383347 -1.0148485 -7.42624 -1.9425704 3.5956066 -5.2581725 0.9635675 -4.2434936 -2.149949 3.9297945 0.3841163 -2.0480952 -0.63509506 -0.31787735 2.0774198 1.2549917 3.402165 0.22895253 1.158006 -7.70754 -4.561256 -1.7440991 2.906363 -0.062351234 5.3396235 1.2706115 -1.4981209 1.2580581 5.514928 1.53069 4.093784 1.188077 -2.671668 -0.7020873 2.5995357 -4.716484 -1.6481084 -4.442609 0.42468908 -3.7044852 -5.4292064 3.9564676 -2.678153 1.5164208 0.088461444 -0.8449397 1.3435824 1.537718 1.3660107 0.54193115 0.19818652 3.246345 6.8706775 -0.044489946 2.930014 -0.4335137 0.69001263 -2.1924186 -3.2689023 -3.2688618 -1.7128876 1.982664 5.0031276 -2.1674094 -0.50188774 0.18970564 2.9888246 0.16219789 0.38627884 0.95563287 5.902167 -3.9371347 1.1616864 -3.9810665 0.64183944 2.0450122 0.12996742 2.0096817	8-(3-hydroxypropyl)-7-methyllumazine is a pteridine that is lumazine substituted with a 3-hydroxypropyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine.
5281067	-3.3966382 5.104923 -3.7882922 -4.632534 0.47573858 -8.906054 -6.588482 4.8520265 -8.209599 5.3955784 6.666807 -8.341068 2.3276923 5.434123 5.016357 -1.4922578 2.4101381 -0.44231713 -13.148898 5.618368 -7.203609 -3.2584836 -0.42423406 -11.206813 -1.8055736 1.4928964 -0.35567397 10.681944 -1.479499 -8.816313 -0.91171634 -0.91707665 1.1924658 6.4834275 5.1162825 5.605722 1.6302931 6.254407 0.44015557 1.5587772 -3.4995465 0.84414357 0.66394854 -4.7316694 -5.1376824 -0.8454069 5.6998734 -3.9760864 -1.1507815 4.06718 7.201252 -0.79642946 3.2948053 3.9059668 -0.6966433 -1.6723096 -1.7387651 -2.2570705 -3.6224537 -2.2943194 -3.7060614 0.49143603 2.7334485 5.319871 -3.8591757 3.4014013 0.05154258 -2.0498035 0.1085652 0.8525663 1.3493022 4.791136 -5.465699 1.8008907 -4.3889747 -1.0542599 -5.3921123 5.7829485 8.466388 7.266941 -1.1264296 -3.328608 0.37769046 2.3447804 -0.10711056 -3.3953152 0.28041375 -0.72344327 7.6919947 -1.161021 -1.2412438 -5.8726683 0.16663761 1.4459676 -0.48951286 1.619084 -2.6472113 -2.6116452 -4.283593 -0.10289122 -0.6942378 -3.5862963 -5.258852 -4.4633574 1.5627527 3.3021872 -1.753392 -2.8562787 0.38113606 3.3859563 -4.9488106 -5.046497 -9.543819 -6.6674175 6.6307125 -4.5497456 2.2194648 7.7509794 1.8173237 7.5916643 3.7880573 -1.1226528 -4.3933587 -1.4513562 7.4948535 -9.246689 8.234253 8.967522 -2.1833742 2.4064724 7.260783 -2.28471 -12.326294 3.9972596 7.2337093 3.1121557 -1.7496932 -6.8938055 7.1268272 3.170781 -3.7109544 1.0822476 0.49919835 5.095167 10.074509 -10.825415 -1.9569007 3.8873165 -7.7683306 2.032463 6.143659 -7.1370373 -12.922827 3.6544523 0.4921397 -2.9932728 4.054711 0.5247742 4.5031695 -7.7120624 -2.9892192 0.14546683 -4.539515 -3.3331573 3.467532 -3.8513238 11.920887 7.8254237 -2.2522233 -0.6456889 0.34658402 1.7487891 6.614579 1.1849426 3.7908053 -5.5199356 7.1083612 0.7246374 -9.832733 -2.8554082 8.727206 -2.9574647 -7.3396306 -0.91743803 6.690678 0.92586946 -8.851296 3.5568516 -3.0272267 0.6121277 10.862827 0.7887389 0.47186285 -1.9869359 -3.4334064 -0.97969836 5.8330235 -0.6569762 0.43510622 0.4500239 1.8761857 -7.1124473 3.6423671 2.7038982 1.4061624 -1.0717138 1.9096049 -2.5508804 5.9673147 2.1417394 -2.6762352 8.7924 5.202471 1.2137659 8.51318 1.9384118 -3.6629193 2.158372 0.8836178 -2.5019214 2.0652714 -6.1199427 -8.251386 0.62156236 -9.31101 2.1124485 3.5070508 0.08047281 0.9607309 -0.98407453 2.975353 9.058733 -0.28209868 -2.2829006 -1.0684012 0.4802156 -2.425679 -1.3444464 -1.9715664 -1.186783 -0.36497867 -4.3508353 -2.8030143 0.570545 -0.4358079 -1.7787111 2.0602622 0.5512982 -7.162249 2.7508678 5.4466243 4.915092 4.1472297 1.856883 -4.4711995 -1.1317532 6.960091 -7.421049 0.9313746 -5.7471533 -0.23659864 -2.2957938 -4.52977 0.92239386 -6.132652 2.1729522 2.3907902 0.18800661 3.1884873 2.9536533 0.0035125464 -3.145721 3.2277884 10.248574 11.506712 -3.3445246 0.3236463 3.6870642 -1.4229856 -3.4764183 -11.181263 -4.9855824 -4.2935534 5.034841 1.7914577 -1.936788 5.5557823 -3.0110004 4.2257643 0.614606 4.073985 0.45298803 6.1823893 -5.112854 0.62241876 -7.618997 2.7100887 3.6738758 5.6111393 3.7205472	Brompheniramine maleate is the maleic acid salt of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as an anti-allergic agent. It contains a brompheniramine.
16723569	4.466003 7.9116707 -3.1731775 -3.0108733 -9.305734 -8.112612 -8.548649 0.5573672 7.0875387 9.427687 5.8730483 -1.3746178 -0.94908684 12.029795 2.5868213 -2.4659026 13.286386 -3.7332077 -16.65134 5.309254 0.036019623 -15.8952875 -11.827693 0.24887574 -9.8319845 -2.1624913 2.888813 16.072117 1.2351625 -7.8969626 3.4494486 -4.4809246 -2.70641 7.540434 13.618331 -1.8345826 -0.2934013 7.849682 -1.41341 -3.7385142 -3.9711895 11.391976 11.295641 -5.574986 -2.4818876 -10.267748 -0.21566534 0.17357945 1.057683 9.532138 11.028865 -8.089541 7.918999 2.351102 7.302835 4.964724 -4.9684224 3.8849587 -2.8950472 0.34729528 7.4220204 -5.1108036 -3.9709074 16.524302 -7.4856977 1.0441265 7.6389213 3.333215 5.2157803 -2.1289005 -2.2217903 3.762699 -9.518598 0.8035066 3.9730265 -1.8092079 -11.508216 12.108392 5.606727 8.246704 -8.74992 -1.7623955 3.0791576 8.914114 1.8550608 -7.3760324 4.734008 -6.0570064 13.7045965 -5.3838515 -0.26241356 1.6233717 -2.4057257 4.3116717 -5.805427 1.5877353 7.880337 1.8431693 -1.6135455 -7.904104 5.0375743 -11.093719 -10.995586 -1.2229571 5.589576 5.9551587 -3.3105505 -10.700509 -1.6317755 5.4552693 -4.845089 2.352645 0.8357882 -2.2021933 11.34682 -6.3725843 -1.4589298 1.626865 9.303789 8.218724 1.3007317 1.9674387 -1.9796824 -3.9579966 7.6746025 -17.718739 13.998503 4.278617 -4.1957674 12.076222 4.5911784 4.548066 -15.157444 10.217231 18.027304 3.1025474 3.551342 3.7632654 12.142437 14.203166 -2.350654 -4.247979 -4.621923 4.976959 9.540948 -11.737275 -5.171446 8.63838 -11.186162 -2.3321955 -1.795419 0.80427593 -14.616348 4.630303 6.7068453 -2.0608172 9.708216 9.238974 9.615194 -8.06546 -14.248148 2.4650962 -4.232198 -7.4371257 -5.7879043 -0.51240706 17.225212 10.327308 -16.173864 -3.116199 4.2168202 9.853339 3.254671 4.4079223 -5.854073 -3.0111847 5.636896 13.791148 0.49726558 1.8591187 -3.1478496 3.0347 -11.366793 -0.38300127 0.5134021 -1.7431159 -9.209313 1.9897234 5.6742673 0.40573743 7.079338 6.692266 1.9736133 -0.13797949 4.462141 -0.3112163 10.432304 -0.3992817 3.1739385 7.4531465 -0.7911646 -3.9024346 3.3304482 14.132948 2.2850435 1.1876158 7.087298 -1.7123837 6.6107197 7.85791 3.1366806 -2.5545917 -5.084658 -10.543651 -0.6369419 5.9497128 0.9305972 -1.7110829 3.8204532 1.5362508 1.9316863 -3.879442 -5.677878 6.393404 -5.8536305 -5.833188 -4.106282 3.5015182 2.548381 6.887067 5.9507003 3.3928657 5.9731765 -2.3860734 2.0369394 3.629785 6.0820193 -0.007059384 -7.2805176 -10.351429 -2.3562045 -0.114751846 -7.1432977 -0.1067031 -0.82016283 -5.4297733 0.6175913 0.9194005 -6.7772417 -9.258495 4.383081 4.6793747 -4.8270817 1.9294683 2.6254666 7.1963925 3.6354818 -6.798386 0.36652192 1.7223938 -6.441396 -0.9687852 -1.9588069 -4.3974285 -7.782015 -2.501073 0.09839025 0.27599758 5.0616174 -0.61048335 -0.4055825 -4.2729697 -0.27640733 9.993329 7.723244 -2.784265 0.07781759 1.208516 -0.15552828 -1.5063744 -15.599481 -2.9263923 -2.6925964 6.1328073 1.8924142 -9.404935 -9.505612 -3.177964 9.059591 4.23821 6.8029327 -3.5595448 19.147535 1.2763611 -3.048536 -19.558624 4.2736516 -5.112264 1.3499871 9.376397	Michaolide G is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide and a macrocycle.
36304	-2.2491803 4.774493 -3.8633292 -2.514939 2.7511322 -4.566098 -9.157121 0.314729 -2.2216485 -3.389235 5.5626516 -4.220035 -0.5855956 5.070676 1.4699476 1.3623602 2.2945206 1.2445346 -10.419517 4.183768 -5.5066524 -2.5058408 2.4156978 -5.0560503 1.6247331 -0.3939248 -3.0767398 6.1794343 0.6102379 -2.5607634 -2.500339 -2.5848548 7.5425954 4.9675484 -0.4987502 6.616562 2.489674 -0.13103202 1.5089927 -1.4868121 -3.3700929 -2.0549953 2.3068743 -6.693008 -1.5413169 -3.1369417 7.4298606 -7.256543 -0.9877516 2.0663445 4.3929687 1.515459 6.448299 3.5128162 0.16693906 3.6012442 -5.8846025 -4.2284994 -6.286239 -0.07293965 -0.52547824 2.3945663 -0.14033459 2.8642533 -1.2788489 2.6747587 0.7447041 3.7668636 -3.2791393 4.7020173 2.0994244 5.007233 1.1720105 -1.7015486 -1.3537724 -0.97149795 0.16726574 5.052798 9.314856 7.5281463 2.9320345 -3.6472027 0.59480244 -1.8887808 -1.8617848 -1.5476469 -0.29066637 0.44778824 7.866438 -1.1933142 -0.27959302 -6.5100937 0.24776523 2.2113147 0.09376338 3.2317364 -3.5047235 2.4488685 -7.0207443 1.2498529 1.4438196 -2.5179482 -6.3616624 -2.6000009 3.3634474 1.1917481 -0.44358456 -1.4537998 1.0301539 1.6677995 -2.146736 -5.846753 -2.5415604 -4.231006 3.874839 -3.3174396 3.619004 2.3735046 -1.0443239 3.0516026 1.4648136 -5.6167974 -4.608053 -1.4801618 5.2335315 -2.1168177 2.9971094 2.2600827 -0.10847469 -0.09424138 3.2655816 -1.5733391 -7.7798448 4.6436815 6.5349746 4.142507 -1.4418962 -3.431661 1.5969194 3.090123 1.1772468 -0.85738707 0.004915729 0.43375683 5.8823686 -8.13543 -3.3541193 3.3866067 -6.0087547 -1.2049297 7.1301246 -4.050884 -7.7186093 0.8797437 0.71291643 -0.36501122 5.676343 -1.7895916 -4.5215383 -5.0989804 1.2872869 -1.2522013 -5.2546225 -1.7691957 3.7343357 -4.209064 11.473756 3.7609553 -3.545973 -2.1397917 -2.572746 -0.59427696 7.060397 -3.869328 3.9820178 -5.0700493 2.7923772 -5.470968 -4.22746 0.60767883 5.6168585 1.4136183 -4.351253 -3.4848833 4.5192227 1.4632211 -8.076551 3.4829006 -1.8866465 -1.2317827 8.463885 -0.31084037 -0.70935756 -1.7974709 -6.0303836 -2.913789 2.7968369 -4.7123733 -2.0749192 -2.1934254 3.809247 -10.200767 3.1612892 0.4387103 2.066371 1.8295888 -2.1691494 -1.9683496 5.5311437 -0.7107735 -5.6570125 8.702572 4.21099 1.7888839 5.196578 0.38175818 -2.7764149 0.03681616 -2.7015836 -1.252706 4.696245 -9.709089 -5.214584 -2.1868565 -2.8632913 0.35883516 5.6636877 -9.654714 4.065569 -3.8986232 4.4469223 7.4992237 4.0746713 -0.50732225 -2.0987253 0.381903 0.3734493 0.6217033 -1.393831 4.3231535 -1.0240506 -7.7321987 -1.8649039 4.0970116 -3.3423312 -2.6648917 6.427702 1.2056758 -5.7105527 0.2586777 0.27755082 4.203061 3.9406207 -3.5817354 -4.5622587 -2.8111637 4.961822 -0.72212595 2.4482503 -6.164833 -0.7377326 0.17735353 -3.6816647 4.764458 -6.69998 -2.88815 -1.9121779 0.99549675 0.7454125 3.6580677 3.6728454 -3.8844368 1.1241436 8.239269 9.654299 -6.0032926 2.7293067 6.9191003 -2.7658396 -0.123777054 -8.712044 -7.3064203 -3.7649753 6.35442 -0.25858334 1.1582171 3.8372667 -1.7167604 2.242054 -2.7064905 0.2910374 4.7039943 2.2876081 -5.254839 5.366451 0.430987 2.7598684 4.834779 -0.9711579 2.2095969	2,3,4,4'-tetrachlorobiphenyl is a tetrachlorobiphenyl in which the chlorines are positions at positions 2, 3, 4, and 4'. It is a tetrachlorobiphenyl, a trichlorobenzene and a member of monochlorobenzenes.
33557	-0.3789969 -0.31482974 0.27253073 0.6767828 -1.3277047 0.43821403 0.067777984 -0.87978745 -0.81723374 1.4241946 1.281733 -0.4999495 1.5758674 -0.84186196 0.52767223 -1.1644181 -0.117500275 -0.3922196 -1.7411745 1.0721744 -0.0116028115 1.3528637 -0.79332006 0.021175709 -0.89001346 -0.52624166 -1.4741757 0.011890136 -0.7653842 -1.0136095 -0.86313105 -0.33939394 0.5949098 0.81461793 1.2153658 -1.054268 -0.42328358 1.0468528 2.2083063 0.57961625 0.07437824 -0.47511852 -1.305669 0.5250213 -0.052926403 -0.16282727 0.22331396 -0.99389684 -2.3863676 -0.7331411 1.8586481 -0.9268349 0.17165893 0.9260613 1.2524471 0.6048025 -1.2779043 0.025333287 -0.7091398 -0.26518384 0.66155666 -0.6319761 0.25330016 0.74687994 0.011907876 1.7910029 -0.3322247 -0.044876024 0.18556829 0.08907219 0.027897026 1.0708486 -2.2073255 0.120978415 -1.1190367 -0.2936832 -0.7370241 -0.2274169 0.17087582 1.0464025 -0.7911613 -0.35958838 -1.1266426 1.7044485 -0.6457433 -1.6520418 0.068083905 0.8033565 0.72729653 1.087654 0.114419974 -0.60327876 -0.7163537 0.19317296 -0.61298925 -0.1448561 1.4041361 -1.4232435 0.27914372 0.07551165 1.7178314 0.48486567 -0.461381 -0.053605758 0.15994617 -0.46022725 1.4429365 0.0769634 0.39657268 1.4645554 -0.4732192 1.7209195 0.14541832 -0.25437132 -0.012524437 1.0707275 -0.4926315 -1.4949435 -0.020155434 -0.07655673 0.29335037 -0.9308246 -0.16762686 -0.5222275 -0.3719401 -0.72597325 0.86146086 0.7224854 0.77018774 0.45969263 -0.22370388 -1.239798 0.33089167 0.16369794 -0.8765922 -1.3759189 0.32426864 -1.0492113 0.31644982 -1.0893822 -0.6410148 1.0396832 1.7267069 0.052263558 1.8322186 -0.46867827 -1.0892366 1.4415532 0.13726404 0.041443095 -0.47113803 -0.18498498 -0.3677171 0.15311304 0.3724479 1.2393271 0.1067308 0.7611345 -0.24828503 1.1876323 0.0035902038 -0.013206705 0.35337272 1.2037401 1.0597466 -0.4787187 2.1538517 0.9234635 -0.45975882 0.066518456 -0.050914384 0.08434321 -0.19245933 -0.7149769 0.83798337 -0.14595412 1.8244992 -0.24358124 -0.17756431 -1.8340914 -0.3674947 -0.014617916 -0.04885212 -0.97375476 -0.11877458 0.524121 -2.320642 -0.4098119 1.5168619 -0.09244239 1.4425964 1.4815528 -0.2255446 0.17907003 -0.48476195 0.73878354 2.1548257 -0.5594256 1.3710446 0.05142093 -0.8006159 -0.3935321 1.1515964 1.5378724 0.23158114 -1.2196386 0.24172896 0.15403742 0.99157095 1.0939728 -1.7770958 1.6198921 0.44161007 -0.734298 1.6322058 0.3666011 -1.2466328 1.4210823 1.7670522 1.093363 0.44779477 -1.78547 0.84317553 0.4157971 -1.9772124 0.015795033 0.10754751 -1.1349151 0.57376987 1.3566756 0.053804323 1.9252688 0.12583032 0.81742686 0.39545226 0.15684415 -1.0169783 0.4905683 -1.2031446 -0.3768256 1.8620372 -1.5585546 -0.31932187 -0.3229502 -0.94294786 -0.7092771 0.57167786 -0.7380784 -1.9335363 0.88413465 -0.816864 0.6485014 1.9506887 1.9549686 0.8099049 0.791887 -0.43261296 -2.2888432 0.7871546 0.27621794 0.008009961 0.23016837 0.09201501 -1.2675503 -0.20227146 -1.3486055 0.1304703 0.9685672 1.0816718 0.20937763 -0.20465149 0.016969716 0.79425526 1.8137147 0.9322549 -0.66388595 1.3547107 2.1165197 0.2747085 0.17806588 -0.37051547 -1.8441871 -2.5698295 0.07981473 2.1881304 -0.53718936 -0.7050378 0.7319692 -0.16396146 1.4293412 2.3567998 -0.4622708 0.8430614 -1.1484747 1.0062543 -0.009968304 -0.9423144 1.0222297 2.256324 -0.7288844	Sodium azide is the sodium salt of hydrogen azide (hydrazoic acid). It has a role as a mutagen, an antibacterial agent and an explosive. It contains an azide anion.
2724065	-2.3455205 2.467689 -7.046778 -2.6334288 -0.54460645 -11.21059 -9.023298 4.7253323 -3.2079444 7.232118 13.378079 -13.980259 0.16733304 12.758329 9.862721 -4.50035 3.0145266 -1.5122966 -18.996563 5.2990637 -9.141831 -4.817038 3.0148923 -5.3747463 2.443868 -2.9778829 -0.9741086 9.086492 -9.067419 -7.320473 -4.8078375 -1.6266967 2.6568866 8.255483 -2.563314 7.8302913 -1.4571767 4.302146 0.33749777 -0.34127197 -2.2431445 1.5480163 0.43292454 -3.7085083 -2.0930123 -0.69519037 14.52317 -8.395487 -4.45717 8.1499405 7.8376737 1.4117051 6.8507495 7.5016994 -1.0697933 3.34926 -11.185041 -3.6420116 -7.2932553 -2.2840242 3.9064949 -0.88111573 -1.7939814 -3.3839517 -6.3818955 1.8154926 2.4958954 5.631893 -1.7259046 3.661077 6.2048717 -3.1499467 -3.1767726 -0.4657132 -5.3086004 -5.639056 -8.917026 8.506565 15.996869 13.9725895 4.773201 -8.182851 -3.1561608 2.904023 -3.146794 -1.1169556 -3.6767704 2.0861988 9.841071 -1.4777105 -1.3004481 -6.889265 -7.0629163 1.4847841 1.4294134 5.548038 9.967826 -2.8049645 -7.2973285 4.133684 -8.023558 -5.6977963 -10.612269 0.9589563 6.089369 -1.8987768 -1.1266298 -8.121937 5.1552305 0.64012206 -14.984721 1.4776639 -2.1881773 -5.523369 8.674928 -0.40039644 5.515932 -1.0135486 -2.7069497 12.619893 7.3298635 -4.171173 -7.398466 -9.248865 10.509301 -4.8179283 7.904812 4.6826925 0.8420392 5.54186 5.2939057 -0.9768199 -6.5711784 1.1358488 4.9075403 0.4426922 2.674531 -10.06302 2.6390076 9.036972 -8.516244 -3.4780383 -2.1478229 1.7326124 16.683641 -3.610709 -6.2925477 4.672593 -6.66447 -1.8027278 12.152402 -9.61211 -11.745996 -2.550424 -1.9009919 0.54061353 5.7474575 -0.62405074 -1.504904 -4.6948195 0.20222011 -0.6258886 -8.521397 1.1332765 10.170083 -6.079611 10.651072 4.708764 -5.718227 -6.4167714 4.530848 0.97958165 8.9142685 -1.81945 3.3734548 -0.07754941 10.777799 5.219282 -5.042068 -0.482448 7.626178 5.428319 -6.827709 -3.6516893 2.8228757 2.5179293 -8.81117 6.3565907 0.17030297 0.5640834 11.453579 3.1565623 2.8095393 1.1932588 -10.206404 -5.521294 5.1330686 -1.5324535 -3.1176553 -5.022108 -1.1569427 -18.281021 6.577116 7.233822 1.1813395 4.319084 0.31618544 -2.4681482 11.9492855 8.047097 -7.94307 12.027281 0.34348297 5.7216916 6.7196527 1.2250855 -0.031992033 5.050029 -4.104928 -4.780271 -0.8931398 -13.549906 -9.524044 -2.320344 -6.9302387 -3.8024004 12.512592 -3.501583 6.007394 -5.7557306 5.6142893 17.036661 1.096503 -0.18145585 -4.068295 1.0302393 -2.85699 0.6601039 0.82238233 -3.013691 3.6726747 -10.480044 -5.2973056 1.3726329 -2.8138494 -0.8726345 10.999585 -1.4106088 -4.5169363 4.319249 -1.3934845 10.302921 8.236954 -0.49109817 -10.420347 -0.5772327 2.017896 -4.7272224 3.792188 -7.837044 3.309814 -6.3226075 -2.4121432 7.5161686 -9.926662 -1.417519 -3.2820249 5.2095375 -0.6925679 9.928127 4.4498477 -4.039425 1.70866 18.319807 14.507185 -7.762251 8.181746 7.90933 5.494507 -2.255256 -11.693847 -11.812503 -8.325609 10.055713 13.855143 -9.715269 9.926335 -1.1030772 9.174204 1.8242307 7.743661 -2.179638 11.297014 -5.3047543 0.84066355 -5.925308 -0.36478353 4.7513995 7.3296056 3.7779071	Acid red 26 is an organic sodium salt that is the disodium salt of 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid. Its use is largely confined to Masson's trichrome, where it gives a slight orange shading to the red of the cytoplasmic structures. It has a role as a histological dye, a cardiotoxic agent and a carcinogenic agent. It contains a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate.
3011698	7.8714027 9.126622 -1.3181987 -8.881685 -0.8785771 -9.2267685 -10.388147 7.734091 -6.4053793 12.458079 7.6702657 -12.673216 -0.43617383 -0.49256238 -3.1479526 -5.5934844 8.708678 6.0044403 -18.3879 5.2464232 -11.761595 -10.494337 -10.643736 -18.149296 -8.82482 15.05961 0.2834354 19.91963 -7.213974 -13.93672 2.9995627 -5.8359647 -0.923196 16.988857 17.864716 1.9790695 -8.1617565 23.09096 -3.668618 9.08524 -9.941904 -6.2760134 9.106742 -4.50698 -14.583769 -3.2286472 -3.2689102 2.7942958 -5.014772 11.548495 13.182548 -1.9454429 10.888459 6.11413 6.9691854 -2.1590028 2.842703 0.41289666 -3.4525826 -5.1753182 2.793983 -16.274048 1.2665813 26.498245 1.687325 -0.31363434 -0.09896976 3.2959387 4.8092203 -2.6529615 -4.32887 2.9263875 -13.303188 4.310252 -0.22887143 -3.9492755 -1.3693331 15.836968 8.388841 10.688429 -13.167418 -5.5250044 0.42346412 17.803753 7.0658712 -7.2602015 9.924302 3.1325307 26.601318 -11.294402 3.4628668 9.071353 0.6947391 2.9170766 -5.7173576 4.417889 -0.65888536 -3.9184928 4.3860083 7.9173145 8.365176 -3.363163 -13.73898 0.09745859 -2.1991644 7.8860216 2.6861064 -5.852176 -4.1313777 20.99626 -8.526428 8.868395 -8.6595125 -2.3034756 12.447504 -7.7768908 1.3067209 5.4870105 11.435481 18.884773 13.081176 5.4582486 -16.419884 -2.0251899 12.376046 -29.788082 23.364874 15.307281 1.973012 17.962727 22.076221 -7.336684 -19.12835 16.519176 23.027086 -0.2872371 10.389301 6.9542246 24.741186 7.329606 -10.416814 -0.47553286 1.7294185 10.880045 15.565563 -21.24107 -13.788184 24.381205 -16.320387 4.4353166 4.059625 1.2822576 -14.445463 5.176084 -6.843474 1.17774 18.313433 17.386488 23.864105 -8.059515 -21.365685 -0.55343795 -19.03423 -11.62575 3.2601993 -5.711385 23.122656 17.9308 -13.807876 6.7841053 3.0107884 10.250474 4.2466607 1.6037579 -2.8010445 -5.5739193 15.806469 14.708957 -19.030775 -12.591802 1.7024256 3.382372 -12.98236 1.3682929 15.522242 3.0937285 -6.107501 5.171129 7.170779 12.54525 15.774132 19.766224 -1.556312 -2.9585803 -1.7890916 2.471117 7.088 8.666412 8.968651 7.403177 -5.3381352 -5.938584 6.854137 14.240068 5.244565 -6.3669176 6.774441 0.778454 -0.47047287 9.336878 -3.372422 0.35218346 7.3509693 -15.438061 8.128211 3.017387 -10.63552 -5.266906 8.359442 -1.4241223 3.4957786 -3.2880902 -10.954984 5.6197515 -28.598497 -5.0838175 -9.4048815 -2.7096412 -7.621491 12.77653 -0.7193107 2.7199986 -4.845091 -6.798108 1.9826663 9.021593 18.865696 2.9096398 -4.9996862 -3.7144582 -1.9758803 -7.665574 -5.478674 0.54792184 -2.4569705 -3.6594117 7.7325897 0.9304106 -11.08142 2.4883556 15.552643 -0.40412378 -0.56073886 7.6046996 2.2430909 5.329506 13.000488 -18.816614 -6.4275403 -9.270741 -4.538874 -5.650159 -5.862067 -5.98394 2.651412 -4.883385 2.2063286 -9.922018 15.816344 -0.8045749 -9.08755 -3.5102286 3.3154352 8.528935 12.143163 8.193036 -8.597388 -8.93931 1.2899283 -10.552485 -14.156007 -9.056918 -6.4554887 -2.6044328 11.559091 -3.80121 -5.856268 -2.7854097 11.98041 6.8901043 12.989209 -2.3111947 20.374315 0.083357915 4.202767 -23.170456 12.947924 -2.2210693 6.657019 13.718701	Crambescidin 826 is an organic heteropentacyclic guanidine alkaloid isolated from maringe sponge Monanchora sp. It exhibits anti-HIV-1 and anti-HSV-1 activity. It has a role as an anti-HIV-1 agent, an anti-HSV-1 agent and a marine metabolite. It is a member of guanidines, an alkaloid, a carboxylic ester, a spiro compound, an organic heteropentacyclic compound, a primary amino compound and a monocarboxylic acid amide.
135564864	-5.899521 24.372658 -2.3835475 -7.1955853 -0.826013 -19.097519 -22.491587 5.330138 -8.211562 8.01109 20.98456 -19.72978 -8.223863 24.19545 -1.9052769 2.7988055 9.651744 -7.07402 -38.619644 20.835438 -30.720942 -13.016412 -6.4101996 -20.33873 -14.956213 5.3036747 5.528236 18.380594 -1.4884703 -16.546886 1.4261875 -4.910212 3.294278 21.44749 11.7785015 12.076181 12.589828 13.142864 -12.4451275 -1.7059659 -15.782692 -2.6498895 -2.3479176 -10.149756 -14.76865 -4.731495 13.873331 -2.8230233 0.23688616 14.371989 19.55878 8.049659 12.917466 1.4964225 3.287321 4.0697045 7.043975 -1.583214 -12.994444 -10.610946 3.8679142 -10.354245 13.132306 16.460173 -1.2799085 0.7367512 9.895567 1.100249 1.137048 4.102572 -1.9657345 17.782995 -9.139794 4.5501924 -11.857541 -3.6947148 -8.939473 16.008179 19.045555 10.36743 0.9574678 -11.862865 1.7997997 5.718085 7.815114 -18.336666 13.4399605 6.7093873 34.678055 -3.7010822 -14.358402 -24.83498 2.822381 2.7026372 2.3058796 14.092514 5.266531 0.84524524 -10.779643 9.213458 13.377744 -4.5435786 -11.93209 -11.285339 3.0734704 0.39411908 -6.3533673 12.143008 0.4270488 12.610613 -13.877274 -13.402571 -9.588602 -7.08667 13.357779 -14.143074 -11.417893 7.9761934 6.0860143 13.791701 12.988651 -1.2496618 -26.494009 -2.5150437 8.435048 -18.842007 26.655073 26.46654 -5.8535094 13.537615 15.372203 -0.5923426 -30.09215 18.189892 27.152533 3.5730252 -2.524133 -8.646618 22.574247 8.195566 -9.155296 0.5939488 8.532177 19.369097 30.554533 -31.60754 -9.858238 21.05529 -18.907547 8.234763 11.010947 -8.779982 -26.85024 12.861249 -2.516893 0.1642094 19.736216 18.22762 14.673348 -14.493871 -7.9229846 -3.4305625 -16.512072 -9.862752 3.7222788 -6.4558544 36.451267 1.5030792 -7.3097587 -0.5302365 -4.0818954 9.092558 22.421316 -8.992388 5.9205036 -9.401005 27.588394 14.690512 -13.633358 -7.39378 8.292293 -0.7385154 -14.619488 1.5186291 20.5361 -0.7430639 -7.9243593 3.2611399 11.213692 9.557175 26.335539 11.323202 0.64279157 -13.869281 -0.021952942 2.7886543 7.912551 0.14014074 -4.2688727 3.8904102 7.398346 -1.0391744 11.505681 8.616892 8.122114 4.6629496 -9.694166 -5.792858 12.398385 8.657053 7.230057 6.0745497 1.1262729 9.735498 8.186861 13.750957 -9.470281 11.07605 -3.0503154 -7.860841 7.8148065 -17.560904 -10.552979 -4.3328133 -21.993277 -7.026649 -0.46115887 1.7094525 -3.3796601 5.1777315 5.160297 24.617294 1.3931664 -2.377595 4.6509876 -3.3010526 1.1076498 9.469682 -5.320081 -7.1009426 3.1482472 -7.623085 -3.0718722 3.6591425 14.933424 1.6505452 3.1337826 2.0117211 -15.324394 6.2676063 15.028411 20.212683 18.467997 8.856831 -14.323669 -0.4974143 9.472546 -19.85325 -2.3555202 -2.035527 -0.83155036 -2.7330008 -8.741735 1.0492377 -9.835246 -2.9415894 6.109736 -1.6754713 13.230401 -2.227218 10.439372 -4.9059806 -4.5490956 4.026753 40.318157 2.9553046 0.9152471 -4.619485 -1.0882958 -0.6383403 -17.534573 -6.24362 -14.54409 14.460093 25.262701 -7.248944 -8.61542 -6.90877 14.02431 6.433505 10.93049 -0.5859885 30.558903 -22.288263 2.8648314 -28.699276 -8.285855 12.269847 8.517761 12.755836	Fosaprepitant dimeglumine is an organoammonium salt obtained by reaction of fosaprepitant with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. A substance P/neurokinin 1 (NK1) receptor antagonist. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. Aprepitant has little or no affinity for serotonin (5-HT3), dopamine, and corticosteroid receptors, the targets of existing therapies for chemotherapy-induced nausea and vomiting and postoperative nausea and vomiting It has a role as a prodrug, an antiemetic and a neurokinin-1 receptor antagonist. It contains a fosaprepitant(2-).
14054107	0.84832513 3.8922017 1.353233 -5.699577 -1.9824082 -8.170567 -4.2675743 2.3715017 -2.2250028 3.2356887 9.248859 -4.5313973 2.851134 3.2882044 1.2369477 -2.7255428 3.6488056 0.16035226 -7.548487 4.3209343 -5.833612 -3.8782194 0.085154206 -7.009173 -4.726414 -3.7154095 2.339076 7.98931 -4.3496423 -4.094652 -0.9055997 -2.3660722 1.6612728 5.621092 1.2881892 5.861136 2.2111042 3.509747 1.182549 4.599726 -1.368376 1.0769913 -0.048060387 -3.596797 -2.675314 -2.917408 6.3719087 -2.5483108 -2.5683255 4.2115993 8.105173 0.37433594 3.0090182 3.7136006 3.5718195 1.2214334 1.5732707 -2.9759324 -4.2481236 -0.301121 1.1276485 -2.3162868 1.8209345 3.7295876 -1.845674 2.9092717 3.9854462 1.8755751 2.4251366 2.4856892 -1.5987186 2.6543787 -3.8280044 4.3594303 -2.4204054 -1.179537 -6.360985 2.7496755 5.617719 4.807497 -3.5789878 -3.9031365 -0.67627984 2.720718 3.0344033 -4.516792 0.4716551 1.9488485 6.197919 0.556012 -1.6422791 -1.956372 0.42595756 5.035754 -0.4249835 2.647839 4.281733 0.3401463 -2.7245724 0.9543443 -0.3620008 0.43189606 -1.809719 -3.8116724 -0.60607064 -1.1747972 -2.1405678 -5.2705894 3.0381675 6.0562 -7.1678295 -6.0233574 -6.7637534 -0.5610292 0.34463662 -1.2369626 0.07729227 1.6911925 1.1935015 3.2398245 2.4323926 -1.072896 -2.9493706 -4.720959 5.9155955 -7.2883883 7.9143553 7.1964784 0.7392956 4.5394473 4.44401 -2.2418602 -7.285861 6.149897 1.4910338 1.595594 -1.9439502 -2.7451022 6.942866 2.2119722 -2.1581109 -3.129027 -0.43046752 4.3448095 11.128816 -9.691227 -1.1494702 5.96674 -5.564475 1.3877915 4.2032037 -3.5960915 -7.7356133 2.2166545 -0.4142416 1.0456331 1.6625861 2.489491 4.1935706 -3.4596963 -6.125718 0.6901986 -5.1318417 -4.351393 1.5998526 -2.9744582 11.468192 7.5540824 -7.7857122 -3.2881715 3.392917 5.1155624 3.193893 -0.5787985 3.4438863 -4.805096 11.736986 7.054562 -7.5086555 -3.2298117 7.84 -1.8090004 -4.3386 1.7826774 2.1557398 1.0042123 -7.1489673 4.187062 0.4525142 2.0080914 5.99136 2.2995605 0.9683833 -5.452999 -2.9763641 0.11102247 3.145269 -1.2885349 0.288676 0.17030954 -4.666092 -6.0707355 2.756656 4.365606 -1.6331233 0.28686312 2.3011274 1.1650714 5.7252536 5.2104454 -0.25690368 3.0014722 -0.25335395 1.7222253 2.2773538 2.7910564 -5.4023585 2.2345402 2.2856474 1.0145955 2.963552 -3.6667624 -5.2371855 -1.267616 -7.718576 -0.4188224 7.1587515 -0.67254 -0.511466 -1.199785 2.8043988 8.334459 -2.1230035 -2.2883255 1.0090191 2.7213428 -1.3153617 1.3067307 0.4211392 0.56396943 4.17093 -0.14329715 -0.37328446 -2.1574533 0.75222754 -2.3135502 3.1807325 -0.4369217 -6.4181314 3.252941 1.2465726 7.9955773 5.39088 -1.8834394 -6.2128143 -1.0121439 3.154227 -4.5285754 2.3008447 -3.2590425 1.0333848 -1.619525 -2.453212 0.41213417 -2.396511 -1.5019352 -0.8478848 3.1609635 4.3302245 1.5234991 1.3207184 -1.5234139 4.397154 7.1960077 10.202015 -6.1980624 1.9875507 3.2860637 0.53070045 -0.050090928 -10.003924 -3.4980278 -8.023598 5.4212284 6.2919745 -1.0900456 2.519269 -1.6944027 4.631884 -0.1396425 9.592244 2.4136038 7.9796124 -5.881858 1.6729673 -5.3523827 -0.21393329 2.5040574 2.257541 3.7107701	Methyl N-(tert-butoxycarbonyl)-4-nitrophenylalaninate is a phenylalanine derivative that is methyl 4-nitrophenylalaninate substituted by a tert-butoxycarbonyl group at the amino nitrogen. It is a carbamate ester, an alpha-amino acid ester and a phenylalanine derivative. It derives from a 4-nitrophenylalanine and a tert-butanol.
66765211	-7.5156407 6.927578 2.3965392 -4.4907475 -2.7200036 -11.607489 -9.184486 -2.9968576 -2.9120967 0.37155515 13.1625 -12.857823 -0.5539764 14.88006 6.294013 2.209664 0.8707106 -1.071033 -19.305489 10.97314 -6.212669 -6.1147814 1.0850428 -8.704579 -3.7696104 1.0748374 -1.435225 11.747518 -2.175047 -4.7035017 5.289779 -6.1669855 2.4503284 6.6488585 3.3074684 7.282943 -2.2937765 5.4776754 -1.7288121 -1.4585636 -3.6935105 3.1492639 -4.153023 -7.976113 2.5161064 -7.168085 7.2636347 -3.7608824 1.7883284 10.218425 8.687406 -1.5704067 3.9441998 2.9747148 1.2176543 1.394779 -1.156293 1.5137193 -5.4828777 -4.4699726 -5.4861054 -5.2003155 -0.275814 9.713524 0.6810344 -5.262374 5.007531 -0.49097148 -0.40626115 3.4126444 1.6206511 4.6426764 -1.4530028 2.6625202 -4.6808643 -1.2358445 -9.388382 13.879558 7.770733 10.024801 -3.0622184 -6.5950837 -0.23517501 0.18690966 3.8545215 -4.9535236 0.6682458 -1.4190038 18.185198 -1.3904068 -4.097812 -9.144007 0.9495317 1.1815886 5.2778215 7.364341 2.5442753 2.222681 -4.411538 -0.22265725 4.113408 -6.707185 -9.430363 -7.6010504 3.1046114 1.6406246 -2.4546254 -3.1727397 2.6200764 2.3937087 -4.9011993 -7.1481676 -7.8141375 -1.937284 9.989988 -3.8650444 -2.1660275 2.1404028 2.37579 4.1469927 5.7203264 2.0530658 -8.870814 -0.76111794 8.907502 -11.0852165 9.108859 10.639627 -7.9108796 1.6895204 3.9484372 2.7823284 -11.828718 3.2433083 12.336423 3.1831462 -3.3625345 -3.2235365 9.587134 4.6238685 -8.562616 -1.1396492 -1.6179404 4.4457326 15.714865 -13.387298 -1.6667742 2.6451466 -5.495663 4.383732 7.610418 -1.6281077 -18.340343 4.7675977 -0.5085825 6.302932 9.922811 3.5206518 6.4299726 -9.005486 -7.350946 -0.8017994 -3.4951603 -4.4497237 10.497368 -3.0164826 14.769453 6.0424843 -2.8668826 0.061864533 2.5067267 4.808798 6.193716 -4.089625 0.8343096 -1.1148529 11.103321 7.7829027 -8.454537 -4.1138372 1.6410635 -1.8127531 -9.615144 -0.9381423 7.109819 -2.2197154 -4.5164213 4.1838737 4.064625 3.7439291 3.582265 1.4519838 1.6533208 -2.4613318 -3.039234 1.8177955 4.41093 -1.998218 0.2546758 -2.1154165 4.256551 -2.3461657 6.784861 4.5619626 5.296619 -1.1113026 -4.661751 -1.524405 4.365852 3.6586993 0.96692944 3.3601358 -1.1112673 0.60849464 1.9440125 3.5540013 -3.6352184 7.837847 3.7111218 -4.036458 5.2451034 -7.901188 -4.442178 2.8854272 -11.9550705 -3.264275 5.9459596 0.79332155 -2.0160625 -0.54271924 4.941185 12.1261 -0.4956647 -4.2336254 1.2975732 -1.9850408 -1.2109575 2.5465536 -5.0440145 -2.5345929 0.28686747 -5.0344653 -0.19618128 -3.032601 7.7290382 0.26744783 -0.3623876 -2.2530258 -4.285796 3.869334 1.3414038 7.733702 6.609604 2.3212588 -3.934158 -3.5106502 1.9527943 -7.432854 0.35925817 -1.4341223 -2.0985298 -7.1800237 -2.3648615 4.667313 -4.305696 0.72416663 -0.80668527 1.4143214 3.8639956 1.0509596 4.555614 -5.0046034 -3.9591396 5.9043837 16.5056 1.8444486 4.269596 1.8589276 4.8194995 -0.06853734 -10.764989 -6.100746 -9.089158 9.24459 13.511587 -4.5875754 3.3949494 1.592237 9.20866 -0.6332976 3.2119217 -0.12589316 13.601507 -9.556539 2.1749785 -9.079356 -4.616028 -1.9021852 4.299287 7.7932086	1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)propane-1,2,3-triol is a guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a 4-(1,2,3-trihydroxypropan-1-yl)-2,6-dimethoxyphenyl group. It has a role as a plant metabolite. It is a guaiacyl lignin, a member of phenols, a dimethoxybenzene, a secondary alcohol and a primary alcohol. It derives from a guaiacylglycerol.
6971092	0.68389964 2.2367518 0.45622063 -0.65846884 -3.1510868 -6.0340014 -2.3792176 0.50499785 1.4228296 4.9235 1.4232774 -0.9101025 -0.557376 1.9363811 2.9241538 -0.9969755 1.9524816 -1.1148044 -4.642383 3.3533633 -3.3978648 -6.0183473 -3.397623 -0.49336755 -1.3519822 1.0274731 -0.088808 2.187972 -0.37895867 -3.4867961 -1.8192279 -2.9277878 0.822963 2.5517979 2.7641404 0.66744137 -0.25570086 3.832932 -0.1589581 1.689991 -2.2113652 1.7296869 4.225593 -1.5112597 0.34952316 -0.8044777 0.7128869 -0.9157777 -2.7088528 2.1652675 4.8059616 -1.9786267 3.5713577 0.28964087 2.6077304 2.9707885 -1.4334881 0.5859305 -1.081022 0.076494664 4.2622747 -2.5917118 -1.957817 2.8159008 -2.0676217 -0.46342838 0.87123525 3.0156212 -0.39961413 -1.202891 -0.10398094 2.0225403 -4.3507614 -0.30678394 0.0703875 -1.3468112 -0.8686201 1.9554482 -0.19552019 2.919449 -1.1638838 -2.028114 0.365328 1.7344353 1.6539516 -3.2967293 1.1946509 0.114564195 1.6585704 -0.32494813 0.9871969 0.3120426 -0.292421 0.8964261 -1.092641 1.1004082 0.19601771 0.10838254 -3.8093827 -1.555652 0.13931265 -1.7461337 -3.229718 -0.660746 3.3007421 -0.46781683 0.9357873 -2.9795454 -1.0033836 1.162304 -1.2997912 -0.1997843 -0.35948247 0.6328559 5.083884 -0.27546597 1.2107747 -0.68574995 2.6927688 0.7888847 1.6341248 -1.0418236 -3.225364 -0.8202983 2.456653 -3.684403 3.0535185 2.4573653 -2.0691109 2.1533222 1.640447 1.9832621 -3.8718686 1.348074 5.11737 2.6869764 1.0173678 -0.071291015 3.0777168 2.7141976 0.5234431 -0.2989176 -0.56460255 1.4830298 4.210291 -2.884924 -1.764164 1.3159697 -0.63967913 0.4342032 1.7044487 -1.6381888 -4.2511845 0.2544191 -0.7967175 2.3235157 3.3856492 1.259818 1.1526265 -1.0397269 -2.359252 0.10099222 -1.1141119 -0.82545775 1.0405976 -2.753929 5.5962696 1.9372084 -5.2359085 -0.74274254 0.6045895 2.149121 2.0412385 -0.09351888 2.0809379 -0.64498454 1.8463054 1.5789379 0.23623487 0.8075246 0.5152803 0.56242824 -3.6312838 -0.8291974 1.5266688 -1.6011975 -5.8016367 2.0500884 -0.092760146 0.9136813 4.1466084 1.21385 -0.519006 0.109633446 -1.0600663 0.890665 4.5059686 0.5115807 0.71024585 0.6402133 -1.391405 -3.0032775 1.6709076 3.9258387 0.5353677 -0.13684613 2.7392147 -1.6107434 2.6531343 2.6520674 -0.14515144 1.4968153 -0.7099354 -1.6674054 1.8767358 -0.25264293 -2.714923 0.36801642 0.98528665 -1.5318179 1.1690723 -2.4009554 -0.9960793 0.5803551 -2.9288383 -2.7233953 -0.8992172 0.7980819 0.474922 0.113993004 2.1409664 3.119806 0.8274448 -1.4312482 -0.21258786 0.19553952 2.1568818 -0.55064034 -2.5206242 -3.2566707 0.20785888 -0.90351963 -2.8535457 0.63534266 -0.6145566 -2.9114149 -1.1966634 -0.3028388 -3.5159912 -3.4525614 2.0253139 1.5471637 -0.5201781 2.014956 1.6213988 1.9920868 1.564738 -2.076892 1.0451834 -0.06494759 -2.6754434 -0.5045199 -2.1864357 -0.12056345 -1.9102659 -2.0622783 1.3000094 -1.3018632 0.8062615 -0.37569234 0.7226103 0.9904938 -0.68042016 2.9343581 2.6125789 -1.0221424 1.7228494 1.7138315 -0.58876777 -0.44697538 -1.614101 -1.017616 -0.7345976 1.3462362 1.9823455 -2.3016565 -1.7057818 0.69809043 0.9899309 1.7121837 1.7393391 -1.3112956 4.9298134 -0.8764712 -1.2814695 -3.8986936 1.6727626 -1.3961697 1.8417783 2.3674188	(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate is the (1S,6R)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate. It is a conjugate base of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is an enantiomer of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.
78358487	2.1374245 6.911997 -3.4603493 -1.9738511 -5.229215 -6.202845 -7.002045 0.4209433 4.6885514 4.4902616 5.7058063 -5.2011976 -4.0604844 11.905474 0.75611997 0.69364625 9.489124 0.30766222 -9.970323 5.03701 -3.4168274 -9.523006 -10.724379 0.68951124 -6.4000382 -1.8013458 -1.1556165 10.629383 0.14624117 -4.760923 3.9954019 -4.214107 -0.38516712 5.9379787 9.025903 0.6247189 0.32255074 5.2440014 -6.1006546 -2.4360564 -5.8207903 4.0714207 8.891061 -2.1805825 -1.0980499 -4.4266233 2.583554 -2.7004113 -1.5869181 2.0737197 7.478096 -4.999699 4.843693 -0.059018433 -0.024890542 6.0981646 -2.6891644 4.0921316 -2.5760431 -1.3086848 7.438321 -5.877451 -4.0893173 12.426029 -2.6341639 -2.8518004 5.1315346 4.743374 0.012181215 0.40071434 -4.6380363 -1.254535 -2.9957242 0.08001304 4.50807 -2.1766353 -0.8111551 11.643656 5.8985662 6.779615 -3.4977117 -2.3660939 2.9760551 8.156882 1.3827579 -8.3579445 5.221063 -4.3990254 13.620932 -6.648632 -0.09197256 -1.1445479 -3.2856727 -0.9360623 -7.019129 6.23406 -0.9063666 2.6838865 -3.998006 -1.2178355 2.0734766 -8.046392 -8.978624 -0.8694893 7.860387 4.0852733 -2.5161455 -4.6629767 -4.7997513 5.664359 -4.590931 1.068519 2.5141778 -1.4285578 11.1447735 -4.0565934 -3.3380609 -0.5071318 6.9668355 5.532847 0.9784649 1.9880956 -5.009868 1.4790157 6.6894555 -10.561098 9.264555 5.426417 -3.0466173 7.3723264 1.9896691 1.9563622 -10.890254 3.404332 13.635508 3.6282935 4.923021 3.0887675 6.943896 6.9788947 -0.54763883 -0.95310134 -0.75723463 2.4361236 2.0971596 -4.4545455 -5.957644 6.1379647 -5.0828104 -2.5394595 -0.40275234 -1.4275391 -9.278229 3.299871 1.8588663 -0.61935663 6.139617 3.4778945 3.7126708 -3.7266645 -5.782661 0.47303945 -5.7626314 -3.0108666 -4.319503 -2.9208045 14.017922 3.0929885 -7.8419347 -5.387067 0.1216993 5.147001 4.6931133 -1.4909108 -3.9926608 -1.4645073 0.6158436 6.285836 -1.7751768 4.2877316 -4.1887364 2.7121003 -9.283155 -1.7399992 3.1152625 -1.5222917 -3.8204088 4.60398 2.433403 1.209974 6.5307865 2.7794402 1.8185502 -2.148704 2.3777492 1.0575463 6.6001835 -1.6631346 1.6005371 5.039601 3.6464386 -0.602802 1.8565621 8.157947 5.5965514 4.4678297 4.3266397 -3.5239964 3.81567 5.118258 4.7422686 -2.5911634 -2.227498 -5.2894506 0.7672416 2.1033623 1.8556743 -2.2583826 -3.0908225 0.8975382 4.457828 -7.026452 -1.682536 -1.7137251 -2.2676892 -6.7447624 -1.8605391 -1.3767527 1.1804612 1.898164 1.4492327 -0.38512245 6.2489185 -1.0748885 2.9585752 1.7262206 -0.17253546 1.1022986 -3.1008077 -7.4325895 -4.1585155 -5.345722 -8.154704 2.4657476 -1.0599154 -3.6906345 0.25733858 3.681619 -5.4812784 -6.9344845 7.4428554 3.4040565 1.2747443 3.7753167 -1.1765256 3.9329727 4.4488826 -2.7485976 0.3787377 -0.67460406 -5.6480026 -2.0274544 -4.9378743 0.65626955 -5.281514 -3.8449595 1.0536709 -1.0417883 4.0783143 -0.46438286 3.1915267 -3.5400655 -3.6967194 6.868433 8.29429 -1.7798567 -0.58514225 2.1571562 -5.1297164 -3.8382382 -12.7977295 -1.7778807 -3.926339 6.2995477 2.9956486 -6.0510483 -10.024324 0.28635007 6.819871 2.8328626 2.6015706 -2.598477 14.1178465 -1.6578282 -1.3138223 -12.747741 2.018194 -3.6180146 0.9688699 7.40074	Jacoline is a pyrrolizine alkaloid obtained from senecionine by formal addition of hydrogen peroxide across the ethylidene double bond. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a triol and a tertiary amino compound. It derives from a senecionine.
5280362	-3.699707 1.9671675 -2.5624275 -2.4502916 1.3703494 -11.898256 -4.644705 3.7239237 1.5532143 1.0425383 9.40334 -10.355846 -1.132178 13.997294 10.099096 -1.362301 5.7618847 -0.9856332 -15.5774555 7.3832283 -6.4540243 -8.205625 0.053317487 -6.9053583 2.681824 -2.0489035 -0.9587343 8.786009 -5.448618 -1.4484507 -1.8731983 -0.6633155 4.6815877 5.557277 1.3488896 5.4269404 -0.4005503 3.7708287 1.1708372 -3.3969533 -1.2469128 1.6876459 -0.3887899 -6.1391964 1.754535 -1.8329506 10.205757 -4.8708696 2.127311 11.568344 6.377752 1.5467811 4.512204 6.060982 -2.4783993 4.361387 -9.506473 -3.2321076 -3.543836 -2.6072843 -2.5679846 -3.42688 -2.095021 0.98175365 -3.1406872 -0.6860162 1.7728307 2.5778022 -1.0820162 5.908031 5.6627054 -2.9414277 -0.2090191 1.0996413 -3.9593346 -7.0988646 -9.358764 14.465891 10.524794 9.806176 2.0740879 -6.0767293 -0.29116213 0.30156434 1.2523041 -1.3706264 -2.2959344 -1.5216619 12.135351 -4.4353976 -1.4145164 -8.18838 -2.3427582 0.658852 2.7203438 0.9328318 4.8471165 -1.1436003 -6.141217 2.0552144 -1.6599854 -7.7846007 -10.236617 -1.2270646 6.4752855 1.9381516 -1.640184 -5.069741 3.6865253 -2.4864905 -9.212505 -0.9067612 -1.572919 -0.80845743 8.541098 -4.802209 1.2692863 -1.6112726 2.4926307 11.509436 6.59262 1.0075059 -8.016205 -5.963614 9.979596 -7.098405 7.075719 5.0723224 -6.5519257 2.6447754 3.3207986 0.8856534 -8.201592 1.4525311 12.084442 6.483065 -0.17319176 -5.8681364 4.766859 9.325011 -5.5514455 -2.6802711 -2.561531 5.7679853 14.233558 -6.727208 -2.6735306 1.7625512 -6.3487153 -0.27216417 10.827309 -4.7734494 -13.230959 1.7307041 -4.9957232 4.390539 7.898504 1.1095972 0.32226968 -8.108292 -2.944757 0.91878706 -3.269984 -2.6561031 10.724995 -3.8213696 13.5741 4.319703 -2.966306 -5.671886 2.2748842 4.062167 8.439029 -3.3438876 0.8685553 0.11876825 6.756589 2.2529244 -4.279808 3.7660577 3.5511498 -0.16560422 -10.974049 -3.3455477 4.466233 -1.2999073 -5.4472847 3.9979525 0.22463772 2.0565052 7.4304147 0.70068747 2.4503965 2.52571 -8.005503 -1.9969536 5.8490105 -1.8688314 -3.4534593 -3.60705 0.047692962 -11.7186365 4.712258 4.551011 -1.0334271 0.30939937 -2.1183462 -1.973965 5.2236075 3.8784814 -3.963229 6.338677 -1.0840973 0.0848715 4.986492 1.547473 -1.3771737 3.9240239 -2.9228268 -5.1452312 -0.32771835 -8.512157 -7.276401 -1.3715966 -6.1690426 -3.9863336 8.3767 -1.2792819 3.4999194 -5.2569823 4.510903 11.712127 3.6498344 -1.4474233 -5.488638 -1.167084 -0.67231387 1.7078886 -3.090537 -3.9908202 1.0809666 -7.0361943 -5.602488 0.036203913 2.5605595 -1.4359581 5.7373667 -2.3815107 -3.586759 1.2841737 0.63593245 7.7798324 3.986374 1.1348685 -5.631473 -1.2684994 3.1635437 -8.580413 2.1178718 -6.853647 0.12484416 -6.7273793 -4.268086 5.482591 -8.661511 -1.8882177 0.01608945 1.5842756 0.85965097 7.1936 5.3515253 -4.042666 -1.3056575 14.576342 12.34815 -0.9667188 5.252408 4.1424623 4.5781493 -2.5371416 -11.067395 -7.96791 -5.98132 8.286617 8.998159 -8.227603 4.9821086 -0.08311652 10.82927 3.590612 2.8725605 -1.256102 9.40881 -2.3557336 2.1493738 -5.3586874 2.5115404 -3.4096 4.8572674 4.0029564	Quercetin 3-sulfate is a quercetin sulfate with a sulfo group at position 3. It is a tetrahydroxyflavone and a quercetin sulfate. It is a conjugate acid of a quercetin 3-sulfate(2-).
13983929	3.571508 5.5162315 1.074576 -5.8688474 -1.2003839 -3.9485168 -4.2326627 2.959309 -7.216398 5.894531 7.784116 -5.4135013 4.141333 0.93620443 1.0943965 -4.7060966 3.9996293 5.5614433 -9.929918 1.6505618 -1.430933 -2.5565555 0.047188014 -8.743231 -4.143523 4.569844 2.470639 9.622474 -4.3991213 -5.965045 -0.2322514 -3.6481943 -1.7744628 5.1115885 10.18584 6.192057 -1.4259595 8.156392 0.025756523 4.866729 0.58268636 -6.053342 -0.7684436 -1.3473525 -7.3555655 3.2444 -1.0407298 1.9073739 -2.0056133 2.8417609 5.952092 4.333464 5.2784395 5.223851 1.3150778 -5.05674 -1.9459919 0.14533871 1.5262828 -4.1644144 0.42519438 -7.163816 -1.0272975 9.769903 3.3151586 0.8019928 1.468527 -0.5449159 4.7158976 -6.225404 3.815382 -1.2695941 -4.1725216 1.9295352 -1.1810071 1.093663 -2.7356694 6.22948 3.2045503 2.016135 -3.6403441 0.5400295 1.0663521 8.404194 1.3285329 -0.35539812 -1.6130167 -0.12189076 9.2091465 -6.114667 2.5716004 4.162892 7.299978 -1.5132029 -1.2442191 -0.62659276 -0.41552225 0.48884407 2.001316 3.7899985 3.5044062 1.283509 -5.052758 -0.8754096 -6.163817 5.5129714 -0.6768444 0.6905237 4.034327 5.643971 -3.767277 2.4456527 -9.237173 -4.1120424 -1.3215487 0.41172415 -4.478072 5.8270917 4.635401 8.554388 10.36112 0.6216418 1.7835577 0.95682144 6.1240053 -14.855582 6.9728513 10.045633 -2.7900493 7.270191 8.539405 -5.9876246 -3.7515182 2.3733106 6.5243616 -3.9215121 3.0116608 1.1397218 11.371226 2.9557319 -3.7270749 0.89755905 2.1436217 4.147999 7.5691156 -13.50104 -4.4704947 7.75226 -7.7005577 -1.2788543 -1.0552666 -2.0966482 -8.442808 3.0645182 -1.2474414 0.60950035 1.4396513 7.823662 12.63606 -1.8552873 -10.092552 5.081055 -1.9690511 -4.763455 7.404118 0.409011 2.9363132 9.535213 -3.515693 4.8647323 1.4851482 6.9614162 -0.36481032 3.134041 -1.8418312 1.5136745 10.791246 3.0180047 -6.7842517 -5.5236225 1.7576398 1.5922644 -4.6916165 -0.0773512 5.9733872 3.4749799 -4.188948 -0.72483605 2.7980473 6.072233 1.9886235 10.2940445 0.095095985 -2.244699 2.2473319 4.1064234 5.231219 3.7477155 5.5810847 2.334779 -1.5943189 1.6674056 1.875975 0.9114128 1.0500021 -5.5329795 1.2542322 -3.2383518 2.7430215 -1.512955 -2.9642808 2.9110177 5.8235793 -8.212931 4.1901765 -3.968184 -1.5619409 -4.893606 6.584042 -3.2087204 -2.8069947 8.178795 -5.4305825 4.138764 -13.7607 3.5221188 -5.725584 -0.043341763 -4.039992 4.908991 2.8100588 1.5355642 -1.3294319 -3.9284213 1.5808481 -0.097171776 7.265566 -2.6548223 -5.221561 -5.0182323 -3.2652457 -1.843062 1.3213828 -2.2156682 -0.16787113 4.0928817 -0.61749965 -0.3878353 -4.0429683 8.72799 6.800204 0.17938702 -1.0235215 1.7392269 2.6013896 -4.274647 8.157468 -3.1610734 -7.1719418 -5.3018885 2.8115528 -5.553011 -3.5495045 -2.9720106 1.8166766 1.8057191 5.1303015 -3.814117 6.7688355 -2.3319783 -4.8276734 -2.8404644 1.1536763 2.397142 -1.5325217 10.32186 -1.8165209 0.90044 5.5818114 -4.5803804 -6.7990575 4.6684213 -2.3626428 0.052745104 6.201502 5.1084466 1.0635597 -2.3359354 6.612184 6.9477186 5.5821667 1.5279701 3.4716783 -0.4988282 2.5547864 -1.840737 3.0808406 1.60899 2.7922058 3.0122254	9,11,15-octadecatrienoic acid is any octadecatrienoic acid with three double bonds at positions 9, 11 and 15. It is a conjugate acid of a 9,11,15-octadecatrienoate.
70680352	9.820137 21.82259 7.4893513 -13.330316 9.190921 -27.027756 -5.5512314 20.824944 0.65761614 15.323544 19.913553 -20.899992 -2.0272434 3.9117002 3.6853294 -13.664939 1.9706988 3.6910217 -36.72326 10.607237 -26.292976 -21.128546 -17.315565 -27.10597 -18.131134 14.196342 4.6419783 22.730347 -12.894302 -18.49544 0.17796427 -6.632527 0.85567194 19.60302 23.235964 12.800923 -1.1486194 30.441118 -3.160836 11.433282 -16.16142 -8.520827 -4.2793517 -8.965395 -25.060839 0.7415565 5.43037 2.4405568 -4.114938 13.269349 27.470453 2.473419 17.89862 14.162193 22.098236 -12.183824 5.409695 -3.0156755 -8.269122 -14.192555 4.2615085 -21.474901 10.518159 22.87206 3.6194935 -0.5294766 6.739953 -0.09729177 6.896968 0.36896262 -0.18858548 4.9909744 -22.260054 13.0302515 -4.011965 3.0466123 -17.688194 11.549929 6.85738 6.742221 -14.95879 -12.409589 -0.68146765 12.6311 4.700753 -3.7289748 16.485807 11.244995 25.544546 -12.320522 -1.8503941 5.308681 10.173424 1.3621342 -6.713626 -0.089964926 15.22219 -2.170933 10.075369 10.590572 14.466232 13.169647 -14.389929 -2.3841329 -10.068898 1.3388504 1.9321446 0.6049961 10.573469 28.976027 -22.28317 0.595231 -18.116287 -3.2255921 16.891241 -1.0943125 -3.6435792 3.2349672 19.0769 20.197636 28.57149 0.920275 -31.51941 -1.3686264 13.719617 -33.665085 32.965485 24.42973 -1.0092506 24.175169 22.682438 -6.4420176 -19.87522 21.250013 28.784786 -1.3039091 11.881141 2.3859782 36.517326 12.503137 -7.233813 -5.488794 3.9697328 20.411222 35.508007 -33.76203 -8.033111 34.498592 -27.67818 4.168819 17.629206 1.294456 -27.05812 3.9917743 -10.407518 8.167102 22.794727 28.729906 33.205475 -9.785607 -20.24932 4.3909383 -24.720432 -17.233387 15.685746 -10.495662 31.035215 18.711426 -21.222649 5.4352 9.977471 19.812468 9.455166 -6.8021936 -0.8175028 -7.43398 34.09741 13.896915 -10.191695 -18.522303 2.7512014 0.70700765 -10.921996 -2.211786 17.37138 4.524084 -4.9523296 -2.111932 9.323254 8.173461 16.053604 23.69738 -1.7187641 -2.8302248 -8.53862 5.737681 2.454362 2.5287542 1.542642 -0.5243042 -15.216484 -11.955732 13.721095 19.918024 4.791927 -3.6531098 3.4327729 -2.671654 13.336648 13.8585 -0.8589227 1.6840752 4.6477976 -4.079787 -1.7631663 9.428943 -10.958109 5.866205 19.941536 -4.1954145 -5.4780416 -3.3087668 -12.156059 10.711382 -32.260727 -8.961572 -8.210656 0.047265194 -5.1238375 5.2911735 -2.2304568 14.815448 -10.408256 -10.475619 3.0706189 1.6917732 27.813656 -4.043412 -5.0604553 -2.9247713 6.893095 -3.365474 2.1663303 -9.706612 16.924528 2.7330017 5.233836 -8.604215 -7.096454 5.1239777 18.726938 6.83999 4.877025 2.4618104 -2.3245628 5.534675 9.900387 -25.475126 -10.737832 -7.25908 0.41369647 -12.85733 -2.281829 -7.5508466 12.213202 -3.8397787 5.626661 -2.85886 16.690884 -8.708003 -4.362927 2.4643185 14.351405 1.3229959 22.856718 13.835026 -4.4774094 -17.590666 7.1085677 -0.67393565 -2.1620545 -8.767347 -11.532622 -1.7422199 21.0854 -5.022519 1.0284674 -7.6167173 12.520004 -0.6692866 23.24022 3.1736453 19.356215 -6.86886 6.704395 -24.252628 1.8199528 8.563035 9.600309 12.525687	3-hydroxydocosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-hydroxydocosanoyl-CoA. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxydocosanoyl-CoA.
25202430	4.2228713 12.8073435 1.308629 0.171958 2.6407936 -19.751604 -1.987941 6.7702336 10.280939 6.401186 6.0866585 -7.936042 -7.622813 12.266351 2.8783362 -2.693175 4.7612157 -2.654912 -23.755726 10.612565 -9.942837 -13.809601 -11.967272 -3.796923 -10.864299 2.5890431 -1.975646 9.363713 -1.1614966 -8.21003 0.14460951 -0.38815594 1.956588 8.206141 16.82282 0.8782768 0.067615926 7.7853107 -0.79373056 -3.7574365 -10.552118 5.6630435 -0.66857684 -2.954866 -7.390045 0.3149074 4.0064435 1.4176482 -0.89033294 8.499998 12.365379 -4.3605933 8.37947 2.2767859 12.24736 -2.139525 -3.6060052 0.71097535 -8.314744 -3.6239724 5.0223856 -5.623725 3.1591034 7.144489 -4.5499945 -1.0351672 3.9141164 4.3426447 3.1184669 -5.657645 1.6851344 5.228834 -13.296862 5.3762527 0.21424046 -1.864819 -15.378928 10.976984 2.278433 4.271757 -6.418389 -9.437282 -1.6334643 1.8321582 0.4300577 -2.122794 11.171641 4.415596 8.701915 -5.9475045 -2.1877198 -2.8337967 2.3412726 0.43994945 -6.4282627 -0.36706498 10.2174 -1.1170669 3.2252965 -3.1558921 6.64528 1.8842696 -12.203551 -1.44197 6.2387037 0.869462 1.8707576 -2.9323866 2.439056 10.301542 -10.72807 -1.7732142 -0.57155335 -1.547765 16.842928 -3.956485 -1.9836615 -0.19099952 12.052979 5.8379064 11.799788 -1.4376813 -17.248014 -1.9445562 8.045621 -17.089672 18.40114 10.438449 -6.5630355 12.142294 2.8557847 3.854412 -14.500182 12.995578 21.43761 3.1340854 9.984459 0.37651145 12.794543 13.670618 -1.2001873 -2.7467067 0.9830435 5.519668 20.668821 -5.4120164 -4.737108 19.953049 -13.5711355 2.5024002 12.019986 3.2748187 -16.204065 -1.6928294 -1.494467 6.261628 16.18854 11.931663 14.263667 -7.99154 -11.553401 0.07131314 -14.724198 -3.1470573 3.6802123 -7.4897666 25.411343 7.6433487 -11.841371 -2.0595634 8.539491 8.041933 8.490885 -4.4267197 -1.1675537 -2.4363074 14.128035 6.8200355 4.8922696 2.964823 -5.822191 1.9001211 -8.005636 -2.96756 4.0622873 -3.4616942 1.7364978 -6.2408104 2.1908545 -4.013563 9.599199 6.0563154 3.0905879 1.297295 -3.9676208 6.3596954 2.209526 -2.6929007 -3.4391017 0.94113016 -3.5065687 -5.904714 6.7833724 12.809849 8.106247 4.236303 -0.35657147 -3.401309 5.866962 9.2175 2.7119257 0.03408792 -5.974541 3.05935 -4.770301 7.6055927 1.3187498 3.9386666 5.182149 -4.725019 -3.098101 -11.160372 -3.2562864 4.8844514 -6.3960147 -10.043157 -7.285881 -3.0882044 3.7366366 -2.6127658 2.1630197 6.3450375 2.3837628 1.6020731 -3.4925833 -0.3378893 12.616802 -2.1867943 -6.1369033 -6.5826826 0.74465954 -4.5578666 -4.5034647 -1.8510869 8.103038 -0.21704714 2.335946 -4.0106206 -0.24619907 -3.4542825 6.372608 5.15464 0.19284856 3.3458924 4.40884 10.921071 -0.26250833 -14.135725 -5.672316 0.75017124 -5.255172 -2.0438483 -0.6415837 0.6325152 3.5528505 -4.964703 3.435819 2.0965943 5.3851185 0.116901994 0.5346478 4.348571 5.8132725 -4.7369466 16.585403 9.630853 3.1293564 -10.692771 1.9347228 5.4074726 4.872353 -9.013663 -3.4204328 0.6065085 6.591633 -10.645045 -3.1379578 -8.6588955 6.597409 -0.6561483 2.9806294 -5.0615025 15.546735 -5.161284 3.3108318 -11.954256 -4.8337317 0.54844284 3.0348778 6.3373284	CDP-alpha-D-abequose(2-) is a CDP-D-abequose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a CDP-alpha-D-abequose.
70697796	5.409064 6.8176913 -4.5566964 -1.2674255 -3.681772 -1.8721281 -9.3162155 1.2020625 2.2691739 7.8944564 3.8311083 -3.0842845 0.11916542 15.576189 2.8998048 -1.256219 10.863187 -2.4243743 -9.617983 6.0248404 -3.7203712 -9.767306 -10.130027 -0.44622493 -6.8362093 2.114506 0.9972398 12.0044155 0.65513504 -5.192067 2.282861 -1.5856715 0.0031157434 6.4672146 9.674823 -1.2080144 1.5936806 3.19819 -4.395595 -2.164319 -4.3651614 3.8970537 11.903908 -1.4052831 -0.5855289 -7.2250843 2.857029 -3.5430622 -0.5913899 5.3793697 7.508898 -5.313269 5.5508404 0.4285906 3.2132704 5.640287 -2.2251318 3.4331157 -0.8211541 1.615027 6.629079 -4.778866 -5.090175 9.781953 -2.1359515 -1.2730949 1.726214 6.503569 1.01399 -2.1971705 -0.6673229 2.0230837 -3.3945296 -2.9877295 4.7143188 -2.5837915 -3.243449 9.372981 6.396004 5.072322 -3.373797 -1.2467908 4.6601934 6.0819683 0.98214805 -4.7160945 4.051904 -6.1136813 12.265687 -5.5583844 0.5154599 0.7013179 -2.3983238 2.6005838 -4.196107 2.792855 1.1414807 2.1041832 -4.0361786 -2.6144598 1.934554 -10.148677 -8.209408 0.15555324 7.3508162 3.304941 -2.531169 -5.1990547 -1.2563457 1.8548886 -4.3044295 2.3102708 2.1108687 -1.4389964 7.667212 -6.0723133 -0.9561597 -2.9158027 7.570296 6.1461215 2.488707 1.6424747 -3.5790129 -3.710861 7.7675934 -11.039903 9.351136 0.5884319 -3.3244708 8.29559 2.9770422 4.196196 -10.48959 3.7214627 12.586106 3.4362807 3.8702664 3.0455565 6.3663683 10.095431 -1.7994529 -2.4332733 -1.1480961 4.6279373 3.4276261 -4.5190406 -4.107906 4.8135705 -8.464967 -0.7593379 -1.5901369 -2.2481544 -10.219251 3.5148075 3.3586388 -3.8386042 6.7669783 4.94097 2.624726 -6.0683413 -5.6170635 1.8105878 -5.695414 -4.4315143 -4.6060004 0.08186406 8.420129 3.9582717 -6.4004903 -4.7921367 -0.7343674 2.9230766 2.971437 0.5801425 -2.746127 -2.1354513 0.1867595 7.534326 2.0669007 5.6390247 -1.6188364 4.1387367 -6.1053133 -1.4293988 2.6881702 -2.726612 -5.2208705 1.2518172 2.9695277 1.0364945 5.283697 3.5064266 1.2710167 -1.356003 -0.8514772 0.7364496 4.3883414 -2.4910188 2.7249575 4.2842326 2.7824676 -4.799887 3.3655493 8.66724 1.0276637 1.5009953 3.2075388 -4.449718 3.9540033 5.2069006 3.0324924 0.7730168 -2.769173 -4.919563 -0.28707355 3.143326 0.71515447 -1.7810392 0.17417988 -2.4341486 3.5784695 -6.7808065 -3.3141935 1.9053316 -3.3439198 -7.6509495 -1.3098648 -1.4612329 1.0175678 1.3555567 2.1972177 0.36479002 8.240995 -2.4785128 1.9686056 1.934203 3.4213743 0.80483496 -0.7233 -7.485516 -3.748434 -4.833559 -7.3917217 0.12883076 -2.1888645 -3.3627496 1.9551941 1.745347 -3.5942106 -7.224329 2.7139091 6.0235953 -1.115587 2.3837 2.2096746 5.802658 6.914403 -5.721101 -0.32951686 -0.98898774 -7.1170206 1.9797239 -5.206881 -1.9445611 -8.833626 -4.2407107 1.8674971 -2.1969829 2.229988 2.7364683 -0.5106486 -0.49675733 -2.0562348 7.0580425 4.53197 -5.1403227 2.4144294 2.9165742 -1.0463829 -3.0294955 -11.76922 -3.133013 -2.310366 4.746922 2.4737167 -8.438284 -10.4342785 -0.7669008 6.2572575 3.778284 -0.51546234 -1.6970752 12.524957 2.452213 -2.8904989 -12.386156 5.4639497 -4.239563 -2.107612 6.911907	Sinularolide E is a cembrane diterpenoid isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol.
5319688	-1.2766631 3.8636663 -0.7931149 -3.9726765 1.1880001 -9.00544 -6.360953 2.0675216 -4.5075517 2.5082173 9.125888 -7.6691494 3.8755605 7.9906244 5.7436 -1.3941969 3.2589881 1.1659749 -9.768924 5.5651035 -3.0552049 -3.7792256 1.8474903 -8.290103 0.27464873 -1.1296659 1.2131158 8.883028 -3.1126735 -3.0303931 -0.3561845 -2.4035552 3.0092444 3.1948717 1.2317717 4.1896367 3.6189017 2.032067 0.81166506 0.1796316 -1.4507211 2.5814588 0.9092973 -5.468124 0.37588868 -3.0641878 6.555992 -3.9286587 -0.3941986 3.4966958 6.924104 0.78562665 1.0188134 2.7769523 -2.2163637 0.16952294 -5.246745 -3.533149 -2.0541558 -0.51401174 -3.1660514 -0.13664994 -1.830943 1.8222873 -0.6922378 0.34197745 0.1527749 0.12732005 -0.25396058 1.4718438 2.6473737 1.4468789 -1.7935762 1.7951006 -3.0229025 -3.1322618 -7.6881194 7.9295306 7.361866 7.369805 1.194817 -4.142759 -0.0022802353 -0.113102175 -0.11528815 -2.1430032 -2.6461265 -3.3628764 7.9610615 -2.6442983 -1.2679379 -6.210858 1.1151066 1.2999185 1.2814937 -0.2119368 1.9477601 -0.6009548 -7.2325106 -0.113818765 -0.042970546 -4.9000244 -5.7197013 -2.721922 3.4978487 2.6579287 -0.5218465 -6.221847 2.853582 0.11708265 -2.7732565 -3.4873018 -4.9795046 -2.7031405 6.400537 -2.9695404 3.0035708 1.9012374 1.0744416 5.455651 2.951858 -1.5802121 -2.564943 -2.233138 7.7946887 -7.187776 4.073729 6.3721066 -2.27824 1.2452797 3.1455574 -0.018094197 -7.9559574 -0.075683534 6.1105113 3.9567819 -2.0183673 -4.8038754 2.9684534 5.745235 -1.2243515 0.3514076 -1.3098196 3.099689 9.166221 -8.883345 -1.9295502 1.1540895 -4.7814655 1.3920871 7.0509872 -3.877608 -11.015105 2.8440852 -1.5884484 2.0164955 2.695076 -0.2005983 1.4633783 -7.6738815 -3.0153174 -0.27778468 -0.34284458 -2.2758737 7.723821 -2.1656625 8.914639 5.544294 -3.4694 -4.4620557 -0.0967107 2.2367275 5.5641427 -0.12339047 2.6704323 -2.0800307 4.782213 0.12311168 -5.250983 1.0133686 6.8160048 -1.8972439 -7.729171 -2.7791474 3.6320071 -1.1338003 -7.474325 0.95263547 -2.1190453 1.4918725 5.6889267 -1.610439 1.2975757 -1.2227486 -4.343082 0.30085874 6.0037556 -1.9636483 0.25745544 -0.66838205 1.4578003 -7.1227913 2.0748706 2.5995214 0.17067634 -1.1571275 0.096446306 -2.558444 6.8771415 2.03859 -1.4935743 5.9100347 2.5552685 -0.9386561 4.9058113 0.9174136 -1.9465917 1.4831526 -0.158028 -3.367832 2.5904486 -5.326254 -7.9111443 -1.4936316 -6.339476 1.3645766 4.829428 -0.8625054 0.04405191 -2.3161993 3.358011 9.913015 1.0079844 -3.0108473 -3.0342407 -0.09357125 -3.3278959 0.116643615 -0.6872008 -2.4744265 -0.26258475 -2.9189804 -1.608689 -0.17893142 0.44633266 -1.4409676 1.087929 0.1377023 -3.698863 3.0376976 1.1222976 6.0584893 2.3351219 0.007082559 -4.1127877 -1.4680555 3.0212111 -3.7148943 0.08836308 -5.7693844 -0.9206307 -4.8587027 -6.096466 2.224931 -6.7213616 -0.1410768 0.11626941 1.3872118 0.6644527 3.354355 1.904619 -2.9948542 0.68244255 8.230242 6.1394763 -3.0672767 3.4449346 6.271882 1.7932765 -0.16745642 -8.239611 -4.5185366 -4.845749 6.2728662 3.5326014 -2.6361845 5.1230125 -0.62086964 4.6410627 1.1824679 1.3026893 1.5304098 4.78718 -1.8272138 1.4743339 -3.6355288 2.1189115 -1.405575 2.1531491 4.71332	2'-O-methylisoliquiritigenin is a member of the class of chalcones that is isoliquiritigenin in which one of the hydroxy groups at position 2' is replaced by a methoxy group. It has a role as a metabolite. It is a member of chalcones, a monomethoxybenzene and a member of phenols. It derives from an isoliquiritigenin.
70678765	-0.26899463 4.1292667 0.9668678 -8.776629 -4.71504 -8.60845 -1.1943257 1.0724807 -2.156481 0.38066772 4.5488462 -8.640996 -0.23515972 -0.32072392 -1.7523074 -3.5336761 -0.013973355 -3.1261058 -9.849208 4.248367 -8.102293 -7.9958034 -4.6029496 -5.453868 -6.1471896 -0.3176802 3.543795 7.6387925 -2.9945102 -6.7320766 3.8568263 -5.9140944 -2.9074478 6.7792077 7.3361115 3.7936168 -2.1140978 3.7848527 -2.293599 6.225476 -1.840539 -0.70302427 -0.94302326 -2.5881011 -8.8488865 -2.2154608 1.2773454 2.4914038 -1.6733623 7.5536666 7.2056003 0.96687317 1.6771629 4.0518355 3.4953396 1.676483 4.745984 3.6367 -1.4190305 -4.3822236 0.12751427 -7.5090194 6.806631 9.41092 -5.3093987 3.0311885 8.093324 5.1117268 0.031139247 -1.1029636 -2.4690998 6.6786523 -9.302762 -1.5438958 -2.865092 -0.5383809 -5.7472897 3.4621449 2.1130977 8.391085 -7.516655 -0.6470859 -3.2424655 7.8317976 5.141977 -5.846969 1.516766 1.6054456 10.792264 -1.7713616 -1.5126066 -0.8530772 -2.9072604 2.9070313 -1.9513094 5.546978 0.7239225 3.1583734 -5.412283 2.6529536 3.1367848 -0.56823397 -3.8242388 -2.8165936 2.5349512 -2.5023708 -5.094315 0.18283588 -3.02398 6.9405637 -5.8138404 -5.0944386 -5.907498 0.90928733 3.1453347 -1.7907408 -0.177818 5.656426 2.784561 7.228455 2.0228536 1.7629274 -4.638346 1.2194024 3.1776013 -9.718161 11.221491 11.222677 -1.2038429 2.5177538 9.885614 -0.19277331 -8.6870985 6.891899 6.9930243 -2.3862026 -1.7264407 0.73450094 14.09988 1.3567748 -3.0756512 -2.3000944 -0.9248637 5.328389 6.8697233 -12.449738 -3.088169 4.504321 -5.46412 -2.4975195 -1.1005065 -1.4757416 -7.531576 5.8081417 0.9395541 -2.469452 4.1466722 4.4678802 7.7297487 -4.975003 -7.2849064 0.65178645 -3.4508407 -7.1768136 0.1728263 -4.5129046 12.1623745 4.013801 -5.184886 -0.2923538 -2.3951545 9.070357 1.3457816 1.9705429 -4.157482 -4.615383 8.410699 10.299698 -10.955207 -12.505156 2.2947927 -0.43461877 -5.4079313 5.0874677 5.6379504 3.4438353 -3.1894088 4.8445897 2.9973998 7.4980955 6.9628515 7.595007 1.328518 -5.246728 1.9488617 -1.5690821 5.646089 3.7308626 2.9396062 0.017505921 -1.1083016 -0.037123233 2.1605208 7.8065796 -0.8469103 -1.6987126 6.324865 2.3145506 4.1579123 4.1361575 3.8662603 -3.5007472 -1.6791914 -2.2042687 0.44294855 4.592442 -5.2304454 0.20803279 2.789482 2.4099243 0.5351465 0.23006688 -3.569608 2.502419 -8.776559 0.028688217 -2.6205645 4.1866455 -5.768099 6.1954317 1.4869355 3.0634165 -6.168805 -2.681706 6.059002 0.81943625 2.920539 0.76988196 -4.353784 -1.3853191 -0.685918 2.782305 -0.12460095 -1.2385399 4.2875443 -2.096817 -2.2183876 -0.8462362 -6.621318 -0.58821523 6.970403 1.9877524 -0.41970465 4.102769 -2.2721558 -0.7321116 5.0534434 -0.5365844 1.3109483 1.6543849 0.10444856 -4.612836 -2.5969267 2.3901446 2.597588 1.8306775 2.5885525 2.7675033 6.5017586 -3.935136 0.7338902 -3.272044 -1.6514425 3.8289042 8.9116745 -0.4451938 0.95232654 3.5144787 -2.5923624 -1.4618356 -7.0678005 2.2019992 -0.9751215 5.594799 7.3619275 -0.36161736 -3.7047067 2.1685634 4.979042 0.15886916 10.711666 -0.79331124 8.368127 -6.625204 -4.0606384 -10.99838 -1.3923252 -0.74503875 3.202812 3.4047823	TMC-96 is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-(isovaleroyl)threonylleucinyl group. It is a proteasome inhibitor isolated from Saccharothrix. It has a role as a proteasome inhibitor, an antineoplastic agent, an antimicrobial agent and a bacterial metabolite. It is a primary alcohol, a secondary alcohol, a ketone, an epoxide and a monocarboxylic acid amide.
127370	-0.79874337 3.0488408 -0.73960865 -4.313956 0.41872108 -5.355896 -0.356829 4.168121 -1.937386 1.0614966 0.6889167 -4.6082 -0.3696229 -2.5361772 -2.0415742 -2.7104158 0.7535445 0.046084408 -5.6010003 2.390381 -3.7318127 -4.7380543 -2.4912956 -5.763171 -0.98571247 2.583049 2.0706565 2.3869581 -2.9801178 -5.3364286 -0.8559201 -2.8660395 1.779721 5.3074827 1.8218131 3.5591524 -1.8088418 5.147233 0.661576 6.269313 -2.174305 -0.71285343 -0.5337267 -0.5473541 -7.338342 0.8027849 -1.2060934 2.9798481 -2.0853384 4.4335427 2.368048 1.6923585 1.6564978 4.037752 3.095837 -0.60220796 2.132413 0.22599392 0.49862325 -2.6921074 -0.28623956 -3.127126 4.6678643 4.139049 -3.002515 2.2696316 2.8146777 1.4487731 1.4493876 0.9148952 1.8112712 3.7129436 -4.574906 0.8991905 -2.7599537 -1.7954689 -2.9907699 0.9214607 0.9527402 3.4134712 -5.008692 -3.9617016 -1.6494553 4.2481847 2.9125917 -2.320968 -0.75797445 3.8475113 4.590769 -0.6176775 -0.46997517 2.1194339 -0.005778581 3.5485344 -0.792947 0.28690344 0.84130883 -1.6391572 -1.3988569 1.6045556 1.5515997 1.7995894 -3.4508228 -2.950083 -1.5621191 -0.57028925 -1.8760512 -0.20964259 0.258907 4.1811595 -3.6225243 -0.82775676 -4.2695007 0.2279059 0.0040451735 -1.9295624 1.2258663 3.073452 1.106973 4.589598 2.4921935 0.7905211 -4.0003033 -1.1605421 1.2364897 -4.1887035 5.911231 6.3752375 -1.1292018 2.3226032 5.949081 -0.23249727 -3.029728 4.035968 4.4543495 -0.8686253 -1.0583249 0.35386023 10.628237 0.41076148 -1.3212585 -0.29931667 1.3186967 5.1155744 6.4255967 -8.081937 -3.362648 5.1282496 -4.9325495 1.616467 2.180999 -0.5461796 -3.9818516 1.5861319 -1.3172779 1.3640412 7.037153 4.053753 6.908706 -1.6522685 -8.08193 0.6197876 -3.1233988 -3.890051 1.5794686 -4.2240896 7.2817416 3.5066993 -3.8799224 1.4226911 0.64537156 3.0528705 1.826113 0.6138077 -0.4931491 -1.8559904 8.743345 5.5405755 -6.814633 -7.38053 3.839769 -2.2299838 -4.5175405 2.3384714 5.327889 3.5836813 -2.1138544 0.38294917 2.0231476 3.9626737 6.0209603 5.716137 1.0640869 -2.6305907 -2.5676293 1.1271293 2.0754542 3.8638973 1.9601629 -1.5647051 -5.2786045 -1.6585428 2.0564985 4.2085233 -1.156279 -2.6099756 2.2525837 2.0971804 2.0569932 2.7511008 0.1159031 1.1502736 0.9126228 -3.0392385 3.4654193 0.5318917 -6.026302 -2.536652 4.1291165 -0.009767935 -0.6125019 3.5885794 -4.0097256 4.082816 -7.945701 0.10092035 -2.4967577 3.3634114 -4.1993713 2.497458 0.09742595 1.0418622 -5.6718407 -2.3398764 0.86643314 2.3507097 4.940859 0.34016448 -1.9356575 0.3100629 0.92480123 0.34102425 -0.68622077 0.40823415 2.27011 -3.481527 0.46573806 -0.94650376 -2.8782983 1.6071088 6.0484877 1.0578165 -1.7444527 2.044844 -1.1508244 -1.1765609 5.7230883 -3.82665 -0.29252404 -2.033949 1.4595807 -5.2573867 -0.60422075 -0.6155527 1.7601743 0.15054297 2.8915257 -0.19513862 4.0855136 -3.4005647 -2.7879984 1.4333808 3.985676 3.2911594 3.7703707 2.2344766 -2.3081298 -1.5827355 -1.675935 -1.0325978 -4.043947 0.06483421 1.5412818 -0.9631431 4.928633 -1.2217607 0.6853004 0.36298874 3.5131648 -0.09980665 7.772272 -2.074702 4.3362136 -1.6541587 -0.57754016 -5.412021 1.7885444 -0.23378876 4.2879233 3.1536791	N(2)-succinyl-L-ornithine is a N2-acyl-L-ornithine. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N(2)-succinyl-L-ornithinate(1-).
10743150	5.757269 3.7154543 -2.2943468 -1.541778 -7.392673 -2.7614598 -4.4024405 1.148753 3.7569401 8.824534 9.194393 -8.461206 -1.8548388 19.899956 4.0589066 -1.5228655 19.15123 -3.433137 -15.890639 5.322652 -5.02663 -11.816175 -6.9240236 -4.089039 -9.063635 0.8016675 0.110734254 19.188217 -2.1750393 -4.3710756 2.58438 1.5375086 2.7045522 10.167058 11.462434 2.8550649 0.46539882 4.4129605 -3.707948 -1.4291054 -4.5697365 2.797689 9.144362 -8.418903 -1.038078 -4.1166463 6.274164 -3.6998005 1.2010491 8.513507 6.9132357 -5.9309154 7.7220507 4.8516335 3.787551 10.170364 -1.5039943 3.704692 -2.1720448 -1.5035231 6.4567666 -8.07329 -3.651648 14.114891 -1.8703911 -5.100466 4.441795 6.770744 3.9361258 -3.6762362 -2.807719 0.6745644 -8.199096 -0.38065344 4.88243 -4.1868043 -5.447226 14.305301 8.9936 6.344228 -4.2823687 -3.2754428 1.3859253 8.144312 3.66889 -4.0344086 4.622093 -5.2484956 13.800686 -6.2634044 0.12153064 -1.2564441 -0.715753 1.3328407 -2.1105704 5.6292725 3.3164392 5.4869123 -1.0265632 -1.386754 2.2973561 -11.753825 -8.671609 -0.0010801852 7.069991 7.126793 -4.336281 -6.405789 1.0194498 7.6355906 -9.197546 3.1433272 -1.2709202 -3.70349 7.3859925 -7.459006 -1.5772797 -3.1449654 8.21181 9.661347 3.8564038 4.0476503 -4.5580063 -4.9302626 7.8876276 -15.44644 10.45053 1.9223918 -6.313585 11.603785 2.9645524 -0.41208073 -14.132532 4.5920043 13.966992 4.435925 4.6048093 5.602147 11.203262 12.665847 -9.363276 -3.9680645 -1.7566403 8.08677 7.353142 -9.216189 -7.0431337 8.136068 -10.015238 -0.39048636 -2.2293775 -2.3547323 -15.237445 5.861743 2.076018 -1.344021 6.6314383 7.4396534 8.299473 -8.822845 -7.262407 4.05702 -7.611205 -6.408697 -5.0229845 0.0937265 13.213566 8.669652 -6.105894 -5.1354313 1.8951386 8.438263 3.64194 -0.3207105 -2.83448 -5.0142174 4.032185 9.828157 -2.3105874 5.712904 0.20589744 2.3824532 -7.547758 -1.2020794 5.6362505 -3.21012 -6.44185 2.2618408 3.8699622 1.865735 7.992476 4.498211 3.389658 -4.8280997 2.78526 3.3726068 4.3365774 -4.8418174 2.1173778 3.6205826 1.7101942 -1.4096631 5.4080935 8.884568 -0.91584927 2.4731276 2.2088463 -3.3972116 4.1306796 5.2960033 1.349494 3.4305413 -4.1325226 -4.95806 2.8449657 3.217951 1.1600516 0.50845456 1.1514183 1.2344816 4.8545504 -8.248963 -5.948668 1.9869587 -6.550253 -9.07134 1.6350319 -1.0800502 2.6935227 0.25916043 2.5272462 5.0742383 5.8319945 -3.4054174 0.5660917 2.5000315 5.497178 -0.25381538 -1.8239256 -10.138108 -2.5299325 -1.7498678 -6.2137704 0.52477574 -2.851762 -0.24581441 3.2926698 3.4307868 -5.089157 -4.126051 3.038276 5.7780447 0.678994 2.1953561 -1.2265439 7.631913 6.4558434 -8.624599 0.4184205 -2.8128815 -7.735012 0.07347281 -6.468848 0.8299293 -8.276641 -1.9620444 2.9461827 -0.88014144 5.14539 2.6354077 0.34384924 -3.4699419 -0.1494485 8.724266 10.015618 -3.4658678 -0.23010941 4.3763814 -0.7840748 -5.532978 -15.712295 -5.7093177 -7.7373714 3.5026155 2.926048 -9.194465 -9.9143505 -2.4017186 13.384372 3.8340278 3.9555242 -2.203491 18.42986 0.28545433 -2.6191187 -15.602748 2.6354458 0.30299032 0.0060309656 7.871261	Candelalide B is a diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has a role as a metabolite and a potassium channel blocker. It is a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a tertiary alcohol, a secondary alcohol, a member of 4-pyranones and a ketene acetal.
5319886	-4.2486677 11.676396 3.9920068 -2.353844 2.496216 -33.16585 -2.3366823 2.6681383 16.382458 4.2054095 6.1187787 -15.571345 -11.780387 22.139624 14.346542 -2.25258 12.433809 -9.532519 -42.47403 18.874605 -10.504085 -24.955076 -12.242533 -12.301945 -9.71502 2.8213434 1.2480026 14.003603 -0.52570677 -8.764777 1.1658542 -1.3356885 9.451105 13.905481 22.436611 3.8356864 -4.5899467 13.886745 4.628066 -2.8885753 -15.643206 5.2742887 -3.7590687 -5.6393127 -0.18085453 -0.681503 7.9231043 2.9514115 2.2148461 33.521736 13.989763 -2.8871527 13.168001 4.612797 16.276274 3.9588344 -11.697807 6.0344105 -6.518831 -3.0540807 0.9702815 -12.060841 -1.803942 7.3566875 -7.2353106 -2.1636188 5.0183525 7.3849926 -3.9258058 -4.8654566 5.761174 3.487317 -10.299841 7.603682 -1.3499442 -12.261712 -25.60141 26.387377 5.72139 10.206026 -8.18343 -14.193729 -5.19878 2.300305 6.742149 -2.4227202 10.743132 0.7532843 18.728418 -10.152654 -2.544192 -9.41807 -0.84674054 2.1684601 1.6370355 -5.3073444 12.8104105 4.2285166 -5.3199763 -3.2750144 10.580185 -8.812128 -23.971554 -2.2554545 17.687708 7.472817 0.23786546 -1.6525689 5.6703725 1.6435108 -13.235469 6.1192365 3.5235782 -3.126091 25.77098 -16.016447 -5.1579714 2.226994 16.486189 16.872908 17.119781 3.9089704 -21.114716 -8.085289 14.126529 -30.462587 22.270224 14.761275 -21.587812 11.572686 1.5709966 5.847528 -20.4682 16.321274 38.194878 12.78561 5.665255 -8.220327 20.196396 24.28452 -13.026108 -1.8433913 2.4767659 10.139595 37.8374 -14.267235 -11.148304 18.738993 -20.795572 3.3343196 21.930052 0.9148452 -26.05636 6.8383145 -6.7785373 12.735528 27.454866 12.615664 21.446934 -14.14066 -23.119987 2.673625 -10.470754 -5.279883 17.774523 -5.8716617 45.932133 12.893154 -11.492206 -4.747064 9.880665 15.515317 16.682165 -7.2728605 -1.455517 1.9664698 18.763071 13.044924 -7.121601 4.1644716 -9.098396 -0.17233314 -22.565979 -4.2312417 6.1666293 -7.2082434 -0.6378242 -7.020044 1.4821094 -0.8122292 14.229491 5.4986963 3.5068586 9.070838 -6.853064 8.941928 5.3131824 -0.79046047 -0.74001145 -1.1226991 2.2940698 -10.714337 9.161186 17.732475 4.758782 -2.7692602 -6.323556 -2.3299549 3.391333 11.414649 0.65820384 3.4265668 -10.489286 -5.0200925 -2.4977927 11.153267 -3.8996296 5.6890078 4.528129 -13.367478 -1.4452828 -11.202942 -5.3862376 8.298083 -9.94312 -14.346854 -3.7036772 -1.2155786 9.303731 -2.5323327 5.584923 11.69493 7.5602384 0.3527429 -8.916695 -0.08139351 12.736369 1.2220211 -16.142033 -10.656681 -4.144327 -10.799675 -7.524326 -1.3431817 14.239973 1.2509369 4.709727 -10.146922 -4.651661 -0.55643547 4.395948 10.917922 -4.101951 7.83415 5.1253886 11.154846 2.386135 -25.331919 -7.097768 -2.5174716 -9.805372 -12.126513 -1.8869729 4.9228344 -5.8383956 -5.5735054 9.194507 4.7746735 10.489436 4.5568447 5.5803165 -0.96794593 -0.10828897 12.419053 27.811909 17.535507 4.321109 -3.3210669 11.4103365 5.57996 -6.591689 -12.529339 -3.8705726 5.3804865 17.35979 -16.20359 -3.7700841 -6.188773 22.253029 7.339409 3.935208 -5.785922 28.500134 -2.6473439 8.557421 -20.207973 0.7601384 -8.062369 11.845086 8.465319	Quercetin 3-beta-gentiotrioside is a quercetin O-glycoside in which the hydroxy hydrogen at position 3 of quercetin has been replaced by a gentiotriosyl group. It has a role as a Brassica napus metabolite. It is a quercetin O-glycoside, a tetrahydroxyflavone and a trisaccharide derivative.
165609	6.1986403 5.1976113 -3.176411 -4.871501 -6.36055 -3.817928 -5.0951214 -0.8277187 0.12153627 9.34839 9.315735 -9.586497 -1.2237083 13.7927265 3.6210573 -0.9598512 11.974783 -3.4313617 -9.500706 3.0186596 -5.6864758 -10.099493 -8.462614 -2.4414582 -9.798283 2.4282768 0.80252624 20.087337 -0.60505044 -6.9842424 2.0722125 2.8762867 -2.1595821 6.2818694 13.477601 1.3189147 -1.7526244 3.6322572 -5.214259 -0.2952496 -4.216774 1.0292288 12.43566 -5.0476847 -4.267225 -2.64062 3.3288267 -0.9053249 -1.0948998 6.2140303 6.7046266 -4.9252567 5.9998903 2.0301287 3.136465 7.475881 0.7766868 6.1661844 -1.0861845 -2.7506921 6.884403 -9.424031 -2.648046 12.741732 -4.470644 -0.786587 4.1584215 3.3066452 3.5105922 -4.303336 -4.61918 2.5664227 -9.386385 -1.8350129 4.3755374 -4.8681817 -2.0516162 12.353458 5.8592167 2.8623302 -4.3352537 -0.8119861 -2.5591123 9.212601 4.6767545 -6.583539 4.331301 -6.688344 15.067176 -5.179463 4.0730767 -2.990364 -1.9328606 1.2136499 -1.6353091 6.1488895 0.08288163 4.0253468 -4.2771635 -2.403113 2.6512783 -11.51198 -8.591186 0.8180919 4.4058537 6.3361645 -8.547758 -7.6096487 -3.8381486 9.38745 -9.54424 4.7398214 0.5538411 -1.5151323 5.146235 -7.128497 -2.027165 -0.501382 7.4153013 12.121849 4.961152 4.6921372 -0.4503959 -0.72975343 8.077807 -14.576253 11.540959 5.9180894 -5.3007274 9.6560135 5.201622 0.90531176 -12.238337 2.5805728 9.93557 3.3593304 3.6495352 5.6362166 13.639854 9.336619 -9.893143 0.53450614 0.021107882 7.0273585 0.8478601 -10.670878 -7.729101 5.2657833 -7.1694574 -0.701012 -7.4854712 -4.246596 -10.626318 6.027357 6.6804485 -4.278922 5.090589 6.6135445 10.033466 -5.4334764 -7.2518883 3.4215686 -6.2391076 -7.284664 -12.677386 -0.6214657 7.7321286 3.4756153 -5.3913636 -2.6733532 0.5505503 8.281064 0.039272666 3.4738321 -5.3533597 -5.4005256 -0.40720296 10.451817 -4.518428 -0.04230073 -2.644965 6.410424 -8.215579 -0.869609 6.704079 1.738648 -4.968962 1.9695811 3.114776 4.0453477 7.3018255 8.514284 6.736609 -8.693483 4.150753 1.2186735 8.88389 -0.29302838 3.0496736 5.2622848 4.2969894 2.3093498 7.0111237 9.104163 3.4376404 4.73856 5.656341 -2.2662568 2.4524002 5.436845 -1.3718046 -0.6957551 -6.35183 -8.450188 3.0681126 2.198495 2.2795265 -3.3621416 1.3310155 2.0613208 6.1614847 -4.3956947 -6.30427 0.94775975 -1.2566466 -6.6948314 -3.6296058 1.809752 -0.37927708 7.3596945 0.050671488 -0.062017187 3.8346395 -4.1307063 4.2734184 2.6831226 4.6427608 -1.0385467 -1.9679884 -11.224082 -7.4157786 0.50025916 -4.964766 2.0588806 -7.488903 1.1260098 -0.7571498 6.11069 -4.7667413 -3.4772282 2.4507835 1.6974845 -1.4721113 2.6104052 -0.52656543 7.957225 6.348983 -3.6844068 1.5234585 1.2116171 -8.691161 0.45193434 -6.78732 1.4758846 -5.355346 -1.7695835 3.3656015 0.44431594 6.8208137 -1.6948371 -1.4091139 -4.391818 -3.6602895 10.738822 7.5422006 -0.7491997 -1.9421716 1.430151 -1.1292474 -7.849532 -14.487122 -0.33265078 -0.92786646 0.37265652 1.726811 -7.2019963 -12.6187525 -1.3342552 12.623007 6.014947 5.8094544 -0.14694771 14.012195 1.8567195 -5.3562818 -15.2494135 1.6426834 -1.8298146 0.9786507 6.627067	14-demethyllanosterol is a 3beta-sterol formed formally by loss of a methyl group from the 14-position of lanosterol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a lanosterol.
99291	-1.4179989 3.5796635 -1.6783202 -1.6769092 0.08025359 -4.7208014 -3.141154 1.3750788 -3.8493624 1.2699194 2.4860437 -3.2654274 0.28499788 0.893366 0.5999865 -1.1169605 -0.38018322 -0.08326475 -4.599792 2.9105978 -2.8454986 -1.5846784 -0.18779242 -3.0561252 -0.035692804 -0.18129307 -0.56701726 1.545416 -0.90598786 -3.420889 -1.1800618 -1.3678908 1.416827 1.6836507 0.008462992 2.4845674 0.6897325 1.157406 -0.34781277 2.2432995 -2.9442098 1.900389 1.4617528 -0.87753373 -3.1372628 -0.81124574 2.4776273 -0.70712453 -1.8145653 1.3823947 3.5675135 1.3001313 -0.042078972 0.33480498 -1.178579 -0.14960799 -0.56869483 -1.5218496 -1.8882213 -0.63079417 -0.7986441 -0.70256984 1.5295771 2.3289368 -1.8148724 2.6613119 0.10520722 0.51511854 -1.3539784 1.5645844 0.2966649 3.6216972 -2.091987 -0.0019340664 -1.3757173 -0.80348706 -1.5595956 2.2193177 0.83495426 4.0468626 -0.06977865 -1.9441748 0.615731 1.1483908 -0.69878936 -2.2473655 0.78090906 -0.5562187 3.3866954 0.62109345 -0.7261998 -3.772719 -0.944082 2.510727 -0.19970721 1.497172 -0.65538204 -0.50938654 -4.605193 -0.39282447 -0.05773573 -0.73639196 -1.9409994 -2.181652 1.5257313 -0.3901626 -0.7051879 -1.3020067 -0.1581791 -0.236958 -0.44418472 -3.7349613 -3.0293663 -0.87367654 2.4480925 -2.0625286 2.9261491 1.3882877 0.037279397 2.3516352 -0.7385988 -0.52720565 -3.396336 -0.7000819 2.945068 -2.3162699 2.1942186 3.6644385 0.22682488 -1.1985538 3.458892 1.1685652 -3.381134 1.4551237 2.7711143 0.7901773 -2.4716015 -2.5780559 1.7347606 0.24325451 -0.9349012 0.25485796 0.5805134 2.2054594 6.953885 -3.710666 -0.9562706 1.2599514 -2.5997689 1.2715905 4.4581246 -3.5140278 -5.3206997 1.3660021 -0.03718759 0.83892107 2.604897 0.15215272 0.54887664 -3.7752795 -0.732393 -0.66286856 -1.6776811 -1.6413127 1.1334163 -2.0925198 6.6887484 1.8333354 -1.1071503 -2.179601 -1.341878 -0.5651171 3.26445 0.3820195 1.6011989 -2.3350534 4.520177 0.62430584 -4.4649673 -2.4653468 4.4406815 -1.0786127 -3.8246946 -0.36809587 2.924466 1.9373901 -3.5479317 0.5809339 0.13839045 0.27574176 4.3832674 -0.17104697 0.7801444 -2.9046273 -3.077317 -0.52707607 2.645112 1.1467968 -0.28836727 -1.1656625 -1.3882711 -4.0175076 1.1670214 1.6161189 0.8007101 -0.2856647 1.5475416 -1.0152527 3.4006774 1.8366617 0.9733278 2.7814467 0.020192161 1.3646076 2.8332508 0.8149572 -3.1090143 1.3603333 1.1334398 -1.5869741 0.87817156 -2.5408597 -2.9970806 -0.7742088 -5.6465654 0.60668015 1.0826614 0.17016461 -1.6323388 0.34862652 1.1195987 5.2742615 -0.37219402 -0.7936664 -0.86361676 0.18856876 -1.0364345 -0.0840269 0.1600107 -1.1323818 -0.086015955 -1.5328192 -1.2811188 0.51877743 -0.497545 -2.5332234 0.17970967 -0.8021858 -3.018839 1.2334921 1.9380511 3.7794516 0.4094379 -0.039448008 -2.3974226 0.93344593 2.3856344 -2.3870559 0.78533244 -1.4486804 -1.465625 -1.8159965 -2.2047007 0.7659435 -1.7047638 -1.1667519 0.34984177 1.0260398 1.3642876 0.9476521 0.06796096 -0.70683426 0.69454646 3.644435 4.9563546 -1.9959329 0.8313807 1.489955 -0.90983796 -0.97317535 -3.7667196 -3.9896553 -1.6951909 3.0898566 2.6878605 -1.5969533 2.5578208 0.39227676 2.2122731 -0.7049951 2.9960635 -0.99419516 2.8530798 -1.937897 -0.26801816 -3.174052 0.33859253 0.482149 1.0636055 2.152762	L-alpha-phenylglycine is the S stereoisomer of alpha-phenylglycine. It is an enantiomer of a D-alpha-phenylglycine. It is a tautomer of a L-alpha-phenylglycine zwitterion.
103950	0.28147304 1.3304012 0.6162278 -3.9082553 0.0508862 -2.1623867 -0.692568 2.029072 -2.371162 1.7088872 1.8638914 -5.6941123 -0.69446313 0.0041716546 -0.9570579 -1.8114653 -1.3480529 0.5319898 -3.9824822 0.11066663 -3.6787922 -1.8976488 -1.1383803 -5.9902244 -1.4472113 2.731627 0.35048965 4.916666 -2.554017 -2.5373993 1.1722484 -2.3357384 -1.4997619 2.9777572 4.434605 2.7192094 -2.980654 5.5663805 -2.447219 2.8030264 -0.79066443 -4.242992 -0.35855794 -1.220582 -5.185849 -0.31939644 -0.44423023 1.7931305 0.8360697 4.2103148 2.5338264 1.1361674 2.3409166 2.1396177 1.3613 -3.1853704 1.5147654 -0.66591954 -0.018171161 -2.4135118 -1.8371142 -5.3955235 1.8618615 6.169247 1.9985712 0.2447099 0.6031288 0.178236 0.3711802 -1.5485296 -0.59342825 0.43938422 -3.0425558 1.9096979 -1.4377733 -0.5833984 -0.7654298 3.7927344 0.83451164 1.1690795 -2.8555763 0.23401596 -0.5973996 3.008277 1.3482907 -0.63653 1.9595234 0.93804455 6.679055 -2.698346 -0.05756423 2.2164466 2.1124659 -1.1827848 0.14120266 0.53672904 -0.30009878 1.217754 1.26089 3.7621102 2.1162643 1.9990051 -2.3674357 0.010756742 -3.0937316 2.2314332 0.014062598 1.8780351 1.2534271 3.8978388 -2.7197838 1.2028035 -4.04981 -1.2074232 0.5749518 -1.2699888 -0.25591722 2.208824 1.9049054 5.307555 4.758169 2.9908051 -3.3749487 0.9553152 0.42529833 -6.2679086 3.8217883 5.101084 -0.11638453 1.8379458 6.3069577 -3.6300182 -2.870941 1.9048895 2.4478135 -1.164728 1.7057203 1.874572 7.2298017 -0.15815121 -4.5925865 0.62308234 -0.2720374 2.5008826 4.708676 -7.1984463 -2.988039 4.608894 -4.009693 0.82154834 1.164265 -1.1480927 -3.919279 2.5431607 -1.8783164 0.60858357 2.118637 4.5320663 6.36335 -0.39204556 -3.8431706 0.74861026 -2.6607783 -4.1386724 2.5846999 0.7144472 3.170193 3.9471684 -1.8824881 2.6007504 1.1717031 4.686124 -0.73580796 0.61358464 -1.9025649 -1.7753581 5.363098 3.570043 -6.7518334 -7.2779126 0.6633199 0.39637244 -1.9203908 0.99506485 3.1744902 2.0675972 -0.5086652 1.3390013 2.0401578 4.77747 1.533148 5.979198 -1.7065456 -0.37489724 0.046048522 0.470265 0.54398793 3.3408823 2.448384 1.1548626 -2.3541157 -0.18840827 1.9095124 3.1789336 0.60920995 -3.404289 0.70759594 -0.22369169 0.28651562 0.4135117 -1.1273463 -1.2242253 0.5927874 -4.103683 -0.8488608 -0.40948027 -3.0885806 0.26707292 3.4375548 -1.8746715 -1.9362445 1.4890746 -2.2468565 2.0729752 -8.144737 0.53487927 -2.1695323 1.0463821 -3.1550028 3.4463263 0.3577523 1.2088344 -2.9823904 -1.8650916 1.0919762 -0.49011633 4.426799 0.3109691 -1.6420027 0.46321163 -1.7004981 -0.65817064 1.9587692 -1.1077875 2.4116652 2.1375113 0.6777351 -1.1333139 -2.312616 2.2991934 3.0182564 -0.44001985 -0.35513335 1.5656136 0.70070827 -1.9848695 2.2758458 -2.9585078 -3.255329 -0.6992767 0.38558936 -2.3340502 -0.8919996 -0.7771327 2.8928144 0.920606 1.4110271 -2.40004 3.2742264 -1.139061 -1.8365304 -2.8014848 -0.22583026 1.0113097 2.079253 4.4816737 -0.3267087 -1.0472496 2.7722387 -2.3393316 -3.5919695 -0.1992255 -1.6511718 -0.7215207 4.8267593 0.8216092 -0.40944162 0.15013042 3.365218 3.0048413 3.6626632 1.6803757 3.1430678 -1.6258104 0.38870114 -5.0067143 1.4767184 -0.121590585 1.479502 2.6850324	9-methyldecan-1-ol is a fatty alcohol that is decan-1-ol in which one of the hydrogens at position 9 has been replaced by a methyl group. It is a fatty alcohol and a primary alcohol.
441975	1.5276765 7.1031265 -2.574336 -2.0621622 -1.5642909 -8.296209 -9.237312 -0.71703655 -0.3869506 2.5510771 3.109013 -4.106376 -1.0321226 12.5238695 3.2298133 0.5237588 8.257575 1.2247787 -9.523909 8.345901 -4.9332824 -3.4360926 -4.9516487 -6.274238 -4.136171 -1.8212836 -1.1288862 10.093664 -1.0641453 -2.8884017 0.17520048 -1.6591194 2.3460836 5.5758395 6.408541 1.102027 0.35634807 5.2727675 -1.2233931 -1.7598222 -2.709061 3.9667099 3.6032984 -2.3471727 1.3263925 -6.0618978 3.9905262 -3.0512266 0.97384405 5.4710155 6.147629 -4.7131915 3.7231843 1.117732 0.15816301 -0.5345125 -3.3485672 -2.4342444 -5.4882007 0.7442597 -0.21469882 -1.2051452 -4.4375186 6.831809 -1.713265 -0.19474757 -1.7560935 4.4686046 1.2080464 -0.58975667 -2.364945 4.4356694 -3.1307335 -0.8571207 1.061433 -3.973578 -7.6227994 11.013247 6.105956 8.875644 -2.8042445 -4.554864 0.9371988 5.1861835 0.6053284 -6.031075 2.3353038 -4.384868 10.5451565 -5.3139796 -1.049186 -1.5181785 -0.6201839 2.4020178 -3.0833013 3.9750566 -2.8741775 -0.3552866 -3.3421173 -2.7002301 -0.21737495 -7.952379 -8.321514 -3.0438206 8.419805 2.7263777 0.4817856 -8.967813 -3.3603475 5.0409274 -2.3910468 -3.110881 -1.7512074 -0.2665574 12.025511 -7.793876 2.5264893 1.8385955 5.4959273 4.882013 2.476533 0.19280149 -6.947108 -1.9180247 9.845015 -11.159735 11.141664 3.7953472 -1.7947928 5.1387715 5.2785068 0.31736088 -11.614887 7.543264 10.465562 4.499736 1.2984211 -1.5813663 3.9761248 9.933234 -3.3889825 -1.2489784 -0.52285486 4.0307927 7.62035 -1.5773796 -3.0122705 5.9775314 -6.3874907 3.2289345 4.2042065 -0.07169417 -11.64206 1.3604977 -0.7011184 -1.5099009 6.731512 1.5800432 4.5963264 -7.777163 -8.100938 0.59551984 -5.149125 -3.8403966 -0.32807258 -5.247385 12.096193 5.960697 -6.825662 -2.151839 -1.6645387 1.7627388 5.499257 -0.1037176 1.403443 -2.3606122 1.3033862 5.2562647 -2.1476374 2.6097713 4.4976816 0.8211511 -5.8291397 -1.481164 4.6228247 -5.2328596 -6.159071 2.2741835 0.065525115 2.0950394 7.78108 -0.21201208 1.3886349 -2.6343472 -4.2098927 0.19209728 5.705135 -2.2849655 0.4544583 1.8333715 3.3719995 -5.275436 3.0364215 4.848783 3.6306236 4.2243304 2.618296 -0.6650209 3.388512 5.5955086 0.19153276 3.168931 -0.43853003 -1.8553164 4.3635826 3.1587584 0.10377737 -0.8436972 -3.3078566 -1.6988289 4.5171366 -8.948281 -3.0116932 -2.6199133 -6.202474 -3.352693 1.893034 -3.5945706 1.593978 -2.29289 2.368732 3.391686 4.315199 -0.9777433 -0.30495003 1.5729439 0.4728082 1.7985954 -1.4988678 -1.974168 -0.122464344 -6.7606726 -6.1400743 0.6005238 -2.8772395 -4.0864477 3.340699 1.8246529 -3.1030617 -1.8015115 5.5737047 3.9821777 2.4012985 -0.45835063 -1.3661809 3.872622 4.3921156 -8.1416445 0.8680426 -3.6003447 -5.20973 -1.3684261 -6.9436026 0.9799027 -9.342958 -2.144671 -2.780704 -0.4390702 3.3307714 3.6910603 0.9850878 -3.4266455 0.6337837 8.865779 10.335217 -4.5839067 2.1350648 0.47396067 -3.1055114 -3.4718652 -11.409123 -5.9828124 -4.9772353 6.117747 1.8929565 -6.6721306 -0.96104836 -2.001816 6.8653784 -1.562872 0.5084294 -0.73943895 11.843485 -3.426663 1.2889382 -7.0371323 2.504522 -3.292628 0.35541946 6.8729434	Ajmalicine is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from several Rauvolfia and Catharanthus species. It is a selective alpha1-adrenoceptor antagonist used for the treatment of high blood pressure. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a vasodilator agent. It is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It is a conjugate base of an ajmalicine(1+).
164607	-0.090474784 0.640316 0.66959465 -1.9142456 -2.415709 -1.8551297 1.2833652 1.9586687 -1.771115 2.921136 2.6291373 -3.3283165 0.81028557 0.98449844 -0.31332558 -2.0314837 2.6380897 -0.6237682 -5.7578664 2.472576 -3.7935634 -3.1809623 -1.9915951 -5.171398 -2.726214 1.1412704 1.4211922 4.346866 -2.6276898 -3.3467605 -0.66171557 -0.35545835 1.7331846 5.173187 3.299838 2.5291183 -0.32220376 2.9355242 0.18775295 3.0598845 -1.1074911 -0.9817635 0.4638127 -0.6642983 -3.8986592 0.9610099 1.9580511 0.35444874 -1.5059568 3.232528 2.4720492 0.6105721 1.4180633 1.2541461 2.1808834 1.9472792 1.0710367 -0.43789303 1.6260892e-05 -2.7579598 -0.12081218 -4.0705767 3.2683358 5.967561 -2.3334637 0.7872281 1.9605473 1.0112132 -0.5636448 0.8830606 0.4599307 2.754897 -3.757543 1.2655902 -1.2965704 -0.060713567 -2.1149328 1.6380111 0.13874999 1.2455121 -3.206809 0.4465169 0.34907305 2.8852136 1.7341549 -1.8691504 0.567778 1.6610087 3.4841933 -0.322306 -0.87234265 -0.124497406 1.0543432 2.2669444 -0.45693913 1.2406023 1.4644482 0.3190906 -0.27920964 1.8843129 2.0557876 2.2678568 -0.33796147 -0.42841926 -1.5704703 -0.49478897 -1.0257742 3.1470523 0.29853985 3.139802 -2.4605813 -2.0879197 -4.006083 -2.2339213 -2.302126 -0.7003249 0.24493383 1.0975252 1.4907973 3.93109 0.043020874 0.98562616 -2.2060494 -0.5820448 -0.577898 -2.9533155 4.6465583 3.4265203 -1.2449653 2.384223 4.2421203 -1.1089103 -2.8485918 2.2528176 2.6980486 -0.043249205 -1.0937618 1.9265426 6.3133183 0.9341514 -3.5231466 0.7135906 1.7760189 3.6480515 6.608809 -6.378956 -3.7037787 4.3944287 -3.5423734 2.2918859 1.3942685 -1.9012688 -3.9764323 2.9772878 -0.71264476 1.608392 1.7117835 3.5291839 3.721704 -1.5274663 -3.0237672 0.9394437 -2.0773795 -3.113581 -0.7460442 -1.8279624 6.255938 4.285826 -1.7984419 0.08336302 0.58414495 2.9374585 0.60110855 -0.20727654 -0.054904938 -1.8695736 7.301041 3.5604258 -3.7100127 -3.2324104 2.8915029 -2.5705838 -3.0410912 0.53459775 2.4208615 2.1399915 -1.6020216 -0.43372285 1.9044689 0.9807451 2.960346 3.651337 1.2814099 -2.3478482 0.85913616 2.6431732 0.03699091 -0.56147087 1.956739 -0.32270685 -2.5099447 -1.5547059 1.7271245 1.9868336 -1.0231951 -0.39955324 0.0031711608 -1.5339962 2.0505416 0.26470143 1.3669415 1.9317921 -0.13191101 -0.31040895 2.1724815 1.8969927 -3.3277378 1.4446213 3.548014 1.2164268 -0.13497624 1.0255765 -1.9441826 2.444079 -6.850923 -0.60238767 -2.7152882 0.9964039 -0.9823842 1.9505414 1.1648424 3.6629868 -1.4997885 -1.7211299 0.28495514 0.725371 2.1411438 0.15123242 -0.5834386 -1.9340352 1.1165433 -0.10580869 0.8546796 -1.4527264 0.7678535 -0.045770124 0.6982548 -1.859936 -3.3082304 0.6805745 3.1351266 3.1433544 1.4484583 2.1196837 -1.3488061 -0.61888486 2.7781377 -4.213271 -0.3560955 0.41812515 -0.3558759 -1.7870406 -1.9357529 -1.8896164 1.8096582 -0.08558376 5.398812 0.41436034 4.359655 -1.4247254 -1.5270953 -0.50012404 2.3072875 2.7095068 4.7728004 0.16682407 -1.8573714 0.32863724 -0.19094113 -1.9709017 -4.2517996 -1.0094036 -2.749067 0.22340971 4.308457 -1.285545 -1.1007559 0.21452849 3.9034715 2.3528683 5.724038 -0.1769594 4.338378 -2.6320379 -0.05226332 -4.7788215 0.6370444 3.1118648 3.1066973 0.81910914	Felinine is a cysteine thioether that is the S-(4-hydroxy-2-methylbutan-2-yl) derivative of L-cysteine. It is a major component of the urine of the domestic cat. It has a role as a pheromone. It is a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid.
49867367	4.7776794 23.445827 2.2942288 -2.7280564 7.618488 -30.891642 -5.04875 13.871494 12.41829 10.077058 11.179831 -17.658258 -6.9803147 15.603584 7.36296 -6.781488 5.7732105 -3.5649297 -37.25443 15.898042 -15.203804 -18.439896 -22.281994 -8.771261 -15.331999 4.496499 -3.1115007 13.469459 -2.169721 -16.070324 0.6630525 0.7457175 6.5389733 9.859577 21.526743 3.3954537 1.4868884 15.682721 2.6099303 -2.5607545 -17.008902 7.318867 -4.6515136 -6.9027596 -13.977396 2.376834 7.297811 0.115052134 -3.1415067 8.950403 19.084988 -5.383288 10.748935 8.831123 17.78863 -5.136063 -5.6340685 -2.8221633 -12.585593 -9.26417 4.5950165 -9.609809 6.7844152 9.955898 -9.612314 3.3498774 3.4448352 3.0148332 1.7955333 1.6315004 2.3038976 7.749783 -19.078695 4.996128 -1.8065054 0.42801768 -21.537584 12.931671 3.965011 10.360485 -4.319763 -12.0983 -2.8515754 5.157579 -2.5498505 -1.4643894 15.790767 6.1783123 13.072283 -8.400335 -6.0011973 -6.088452 4.6570406 0.44186604 -6.406248 -0.023042083 14.860769 -2.5517726 0.32532457 -2.942789 10.60276 3.361143 -18.851294 -2.0663576 5.493028 -2.899111 5.926275 -2.816326 5.850728 15.49558 -10.961683 -1.8393048 -5.293833 -3.517622 23.500755 -4.7871833 0.63888884 1.4579271 16.55103 12.554131 18.371052 -3.4172676 -29.21697 0.69434494 11.752487 -23.70331 30.472406 15.839502 -4.948818 15.79219 8.925999 6.474451 -20.306492 20.601166 34.108482 5.363227 10.700131 -4.254523 24.088606 18.957823 -0.49041054 -2.3356814 5.0775676 10.4696665 30.110746 -16.201025 -7.183294 26.488375 -21.690079 4.674105 20.385862 2.3028576 -27.95948 -0.8234837 -3.4065092 8.093833 24.674667 17.025513 21.746462 -11.261499 -13.481766 0.4571286 -20.99216 -5.577979 8.400459 -14.461181 40.009174 8.553673 -13.258096 -2.9161117 8.619474 8.094858 18.589083 -7.956869 0.22202608 -3.290295 19.62935 6.9836593 4.23919 0.5839712 -4.480772 -0.67192495 -10.19119 -8.478007 12.64411 -3.9645367 -0.7340469 -6.455007 0.5043064 -6.4638495 20.439571 8.173857 2.6688979 -0.32581347 -7.5565166 6.3854833 2.7682774 -4.8816476 -5.40481 -2.5476298 -5.2181234 -11.456068 11.217633 17.10503 10.024279 5.4528356 1.374155 -4.5803776 12.453625 15.493441 3.716554 4.229204 -3.7914565 6.609342 -1.7100916 12.442524 -1.5200646 10.1188965 12.419846 -6.433571 -3.2605906 -16.942612 -8.334588 6.7646146 -11.643847 -13.305719 -7.6533394 -4.6444135 5.6722283 -4.318297 1.5935217 12.422368 -1.7790251 0.73395026 -4.0206037 -0.3498453 14.9615 -4.7367797 -8.08619 -6.836945 1.3335632 -7.837305 -7.7219477 -1.5272506 12.6287155 -3.2285602 1.894143 -6.241804 -1.2796463 -3.9104447 9.774857 9.404888 4.099171 2.9702652 2.9176023 13.6808605 -1.8690231 -22.879107 -6.385032 -3.5216937 -6.6199718 -8.698294 -0.9383509 1.2715604 4.267834 -5.4703317 5.271735 5.61824 4.2975736 -3.2269084 2.2911856 7.565091 10.969828 -2.6878197 26.03292 11.307137 3.1737256 -12.756706 -0.21393944 6.7348466 6.3686147 -12.562486 -7.061627 0.5084805 10.002991 -16.494947 0.530143 -9.481547 7.9185295 -4.971587 10.178979 -5.2984185 16.93034 -8.160688 5.7794504 -14.982976 -6.743145 5.0725956 8.064067 10.124725	4-[(1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl]nicotinamide adenine dinucleotide is a nicotinamide dinucleotide consisting of NADP zwitterion lacking the 2'-phsopho group and having a (1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl group at position 4 of the nicotinamide fragment. It is a nicotinamide dinucleotide and a secondary alpha-hydroxy ketone. It derives from a NADP zwitterion.
42504	1.2806946 6.0149775 -2.759501 -5.7229347 -2.255292 -4.7949977 -5.9731483 3.04471 -3.677555 3.3161874 6.522782 -6.315723 2.169027 6.498468 2.5866256 -4.2460365 3.163474 -1.498675 -10.223548 5.4057302 -3.0829897 -3.8520486 -1.1453232 -4.2378316 -1.2811769 -1.7775118 -0.24221498 7.2752833 -1.6887863 -8.304537 0.48853335 -0.63038975 -0.33879274 5.7953024 1.79602 5.4371343 0.64060634 5.7713113 -0.5237638 1.8884312 -0.95416987 4.439947 2.669757 -5.707158 -1.1540842 -2.8001907 5.8445845 -4.158824 0.10105093 4.3892493 7.5424423 -1.5195159 2.7709904 3.3876066 0.47990242 -0.63795996 -0.351067 -6.444845 -4.3205395 0.47817755 -1.8401332 -2.1977606 0.2773632 4.359606 -4.16902 3.441162 0.9095179 2.0960832 1.1124661 2.3354542 -0.48284024 2.9330478 -4.220322 0.06307162 -3.5965202 -1.8382415 -5.3585525 4.995768 5.5986423 8.165117 -0.6587381 -2.4605463 2.093666 1.8582038 0.28950208 -2.5875638 1.3138989 -0.12163688 6.8229218 -1.7096447 -3.6641772 -1.9808996 -0.37432313 3.1406922 0.21697521 3.368518 1.15074 1.4947298 -2.2377465 -0.7513211 -3.2301545 -7.3244395 -4.4712105 -2.7445047 1.9762821 0.48429197 -0.07420167 -7.931234 0.6483933 1.1571206 -2.545492 -3.2298307 -6.647211 -1.8766187 4.009205 -2.2196171 3.832832 3.0547373 -1.4065797 3.870762 2.443282 -0.28283823 -2.848529 -2.732975 5.5055547 -8.888205 7.0147614 3.2209392 1.3450948 2.9344628 7.775212 0.59553295 -8.433361 5.7655087 4.7859387 2.2207155 -1.2084367 -1.9862783 3.743564 5.6196156 -3.258853 -0.8740393 -5.104044 1.2307386 9.289842 -8.41252 -0.2049105 3.0373166 -5.037682 0.58432126 4.992372 -3.528983 -10.886154 3.0281818 -0.31850055 -1.8959644 2.9431841 1.3866061 1.7690387 -7.220437 -4.024008 -0.7792397 -4.476216 -3.5672646 3.4547038 -3.1480825 9.859979 7.999746 -5.468965 -0.78503656 0.56640553 0.8478775 5.6418204 2.4540052 1.1716987 -4.819279 6.620458 5.3913393 -5.5399747 -2.4378428 7.036415 0.9196897 -4.824833 0.71944124 1.4019611 0.7314067 -8.003134 5.99633 -1.5593606 1.6481328 4.934716 -0.1870889 -0.10578495 -2.981023 -2.6478863 -4.858944 3.5401173 -0.1858494 -0.8278006 0.5433907 -2.0767784 -6.158723 0.8038508 5.2751255 -0.26751602 0.23278749 2.2846937 0.35012886 5.588013 5.1149445 -1.0990226 4.459786 1.9632927 1.0725925 3.0591161 1.6414958 -3.2664518 4.578791 0.4928889 -2.269191 0.60263497 -5.501141 -6.331436 -1.3780589 -8.099246 0.60129577 7.7034655 -0.12105428 -0.5094647 -2.6890557 5.48127 9.717376 -1.0037572 -3.6932945 -0.9835448 1.3647666 -2.979819 0.7157804 0.12382392 -1.2303 1.4134656 -1.4452362 -2.840167 -0.09713858 -2.4828742 -4.267003 2.2212987 1.049784 -6.302363 1.3840094 1.0063411 3.9212055 3.6005192 -2.370447 -3.003438 0.53808427 1.7546219 -1.7180136 1.0726413 -4.554026 0.12890156 -1.8468893 -3.0921676 3.7554617 -4.2885685 1.0948178 -3.139612 -0.12603308 -0.9110432 4.3513136 0.7843332 -2.7858937 2.5057716 4.8412027 8.616833 -6.740671 2.8865728 3.7741985 0.9293065 -0.9252068 -9.389583 -4.367712 -4.3436146 7.3128147 3.5582438 -1.9384404 5.054332 -0.4656307 4.6463985 -0.22900978 3.3799765 1.7640833 7.1759357 -5.1906834 -0.3112108 -7.2653756 0.30785364 2.0061796 -0.37002814 5.3378015	Methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate is an alanine derivative that is the N-furoyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide, a member of furans and a methyl ester.
10429033	-0.8527115 4.815369 0.0588135 -6.3024755 0.5479005 -11.264832 -2.7429628 5.07642 0.29020903 1.6756115 2.1253014 -7.329085 0.14215846 1.1706196 0.71067125 -4.150641 -0.42200547 -1.048035 -10.826718 4.5837812 -8.596078 -5.197266 -5.4792895 -8.321972 -4.526831 2.0112426 2.6522613 5.9865565 -4.065692 -5.1876235 0.8786239 -2.0820193 0.95465034 7.537543 6.3418164 5.2348413 -0.4319929 5.7198625 0.7937038 4.606383 -2.7728438 -0.22325236 -2.3023832 -2.073792 -7.7274203 -2.1230204 1.6033692 1.7025768 -0.41281232 7.0859723 5.0480375 0.49188054 2.0901124 4.755958 4.488088 -2.2330732 3.3175533 -0.3230304 -2.8355253 -3.850245 -1.0987033 -3.49549 4.9226213 4.8794456 -4.7703505 2.388371 3.751269 4.8630114 0.42771393 0.12481752 0.42520654 5.116661 -9.048811 -1.2236784 -3.67317 -2.098696 -7.972255 2.9877126 3.6294425 8.053345 -5.948662 -4.458654 -1.6042551 6.8852077 3.594355 -2.7660332 2.488937 3.2406504 6.4631066 -2.2838042 -3.3597083 0.5007129 -1.0510648 3.5493948 -1.7535269 0.618859 1.3099775 0.35600042 -2.8173585 1.38528 2.1920834 -0.25787932 -5.523214 -1.5614603 2.1098387 -0.9240746 -0.47671303 -1.7513288 -0.8928381 5.8402877 -6.1676884 -3.2707942 -4.7778916 -0.6816941 5.788496 -4.119201 2.3288405 5.0552683 4.607074 8.41836 5.8574557 0.13004176 -7.70579 -1.563201 6.208418 -9.551935 12.577941 7.06411 -1.3975987 5.1145477 9.960618 -0.6213809 -8.348716 8.352087 10.621915 -0.14611681 -0.13262415 -0.14676635 13.508912 5.7105885 -1.5842041 -4.5205617 1.7567551 7.214651 9.738127 -11.240073 -2.5490732 7.6067915 -10.06477 0.44427687 4.0686913 -0.42692518 -7.895478 1.8443601 -1.6647699 -0.8028108 8.372297 4.045436 7.9340096 -6.3533444 -8.596621 0.5884954 -5.9787335 -6.815896 3.794671 -6.9541802 12.9026 5.95726 -5.0106635 -0.85274744 -2.48488 3.7241168 4.225472 -0.74627507 -0.4877407 -4.207245 9.50879 8.111476 -7.5363793 -8.1298685 4.057663 -1.1586117 -4.490826 0.65830964 7.6078706 0.34417304 -3.1667776 1.0663688 3.0678945 4.054458 11.265255 6.0222063 0.5308423 -2.1478376 -3.6747065 0.38269955 2.7888827 1.0111009 1.4876986 -1.9610771 -1.8220195 -5.033961 4.137266 8.093649 -1.2572582 -0.058895566 4.296191 1.6281012 4.9900293 4.819105 1.1322834 1.8670948 1.1158357 0.051070303 3.357622 5.366395 -3.706649 1.4835172 1.333648 -0.46318647 -0.3692059 -3.6695194 -6.44525 1.9028519 -9.100627 -1.7173469 -1.485365 -0.017063454 -2.9065745 1.388378 -1.9244347 4.717923 -5.1818986 -3.6093938 3.4118893 3.407923 6.009113 -0.08362751 -0.48858315 0.7998859 2.4870937 -1.0741403 -1.8903385 -0.8716383 3.06213 -2.5640934 3.4761956 -1.9765294 -3.111677 1.3660907 8.803259 2.629532 0.05473791 3.488959 -2.449042 2.589622 6.3507023 -7.1981425 0.0377472 -1.6967534 -0.05950725 -5.1779394 -3.2743206 1.8230157 -0.6967472 0.48145851 3.1479204 3.3730257 6.3413515 -1.2366123 -1.4033805 0.63585323 3.523774 4.396537 8.950275 -1.464006 0.9917324 0.16723593 -1.3016474 -1.13182 -4.952561 -0.8238312 -0.50815636 2.603046 6.886507 -3.1372733 -1.2362123 0.58353484 5.3129754 -2.5467415 9.4867325 -1.323037 6.039168 -4.1931634 -1.7933358 -8.136393 0.26359317 -0.5625395 3.4220717 2.9704766	WF14865B is a member of the class of guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against cathepsin B and L. It has a role as a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and a fungal metabolite. It is an epoxide, a member of guanidines, a monocarboxylic acid, a member of imidazoles and a dicarboxylic acid monoamide.
71464524	-3.5251582 8.85445 -0.6788387 -10.608996 1.5483943 -16.05924 -6.4355116 5.4751835 -8.794638 2.0160859 7.468299 -10.086993 2.1498446 1.1313963 1.5865855 -6.680483 0.77965385 -0.07972117 -14.094779 8.331988 -11.700824 -5.917651 -2.595379 -10.164702 -2.7177303 0.3054326 4.321372 8.083354 -5.9276834 -10.605664 -2.4781551 -5.993787 2.356679 6.3118377 1.8817427 7.0125885 1.5188262 5.6239314 0.26259124 11.712186 -5.0483003 2.0313432 0.17230529 -3.5925837 -13.430793 -4.0692315 5.6106806 1.7309251 -4.5060153 8.728088 10.572464 4.783191 1.8056908 6.266117 3.0643566 -3.2217858 3.0649765 -3.3129857 -5.6553445 -2.806597 -2.0543566 -2.125381 7.3556113 3.419917 -9.354062 8.930061 3.2165008 3.3254907 -1.4026408 3.3354604 -0.026945084 10.404237 -9.889836 0.04674907 -5.7519684 -0.050118323 -7.0995016 1.1606438 3.9200714 14.979134 -6.3829403 -6.251196 -2.8535445 6.921696 3.2522569 -4.5611563 3.4831524 2.6054769 8.478222 1.0996647 -2.3905942 -4.0215807 -3.73458 6.528193 -1.0018133 2.3614767 -0.53718066 -0.67708606 -13.9042635 1.2410069 0.017342757 0.43184227 -8.2856245 -8.210458 4.7351756 -5.380161 -0.019648135 -4.6573286 -0.37414643 6.519873 -6.175816 -11.695862 -10.41155 1.2670445 7.0841403 -6.2230196 9.156878 6.9385476 3.0162766 10.172847 3.1283357 -3.0484285 -9.451537 -0.30847955 11.762922 -11.987618 12.688134 15.414535 1.8361353 3.0849707 18.208492 1.3734127 -13.060974 10.151453 11.106288 -0.38328207 -7.163169 -8.69937 12.073631 4.053347 -3.273418 -4.2928877 2.4334066 10.264126 18.878733 -14.9259405 -1.0772867 4.7107906 -12.721882 1.9352868 11.184567 -4.8496933 -15.102548 3.6444411 -2.4592307 -0.78138006 10.250141 2.484037 7.740057 -11.289251 -10.049855 0.3552302 -5.6244445 -11.426374 6.364351 -11.392758 19.463985 5.585295 -6.113554 -3.1594741 -6.739504 4.279883 8.010174 0.5283022 3.3882158 -8.390339 15.44834 9.365291 -15.9134865 -16.092806 16.035955 -3.5419345 -8.431865 2.9963477 10.624792 3.2266674 -10.298558 5.0522666 2.9057086 5.925082 17.034271 5.128748 2.708486 -8.626762 -8.769348 0.532237 7.323066 3.315322 0.12486786 -3.9555392 -4.916108 -15.30599 3.7194614 5.912402 -1.2033671 -1.3499761 8.027201 2.943271 11.833987 8.376321 1.2923865 7.9223905 2.2485535 0.12845206 8.122852 4.9398026 -12.032875 3.145358 2.9259865 -2.1673186 2.716479 -3.4031653 -9.593307 -0.058157608 -16.417246 2.8737624 2.2501302 -0.76180124 -6.192824 3.0784044 1.2360953 9.422679 -6.746956 -4.5703955 0.88521534 3.2422655 3.6122882 -1.0363975 1.009799 1.4002213 6.0293736 -2.244418 -3.8954957 -1.9884787 1.9674171 -8.172033 1.1889458 -0.38307044 -8.2602 6.1082563 9.355265 9.617707 0.41250664 3.5189447 -9.211454 2.6086287 11.991271 -7.9120417 5.0911503 -6.038228 0.6913244 -8.605263 -6.6877875 2.6003983 -3.7690449 -0.1811713 2.5936508 6.9286737 7.2154317 -0.9567612 -0.73463 -0.47723997 4.070562 13.336039 16.513058 -7.400526 3.0178504 5.778774 -4.59634 -3.257231 -10.16253 -7.07497 -6.287663 9.936484 9.938755 -3.4877794 6.027299 1.6669381 6.8393836 -5.419238 13.607689 -0.3287368 9.622651 -7.057718 -0.87532 -7.9344683 2.4205275 1.3924383 5.1576285 6.6169524	Ala-Phe-Trp-Asn is a tetrapeptide composed of L-alanine, L-phenylalanine, L-tryptophan, and L-asparagine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-phenylalanine, a L-tryptophan and a L-asparagine.
16069228	5.1694617 8.901816 2.1800294 -6.336661 -2.1219523 -4.7271085 -7.817971 1.1830971 -11.3810425 8.703741 15.214137 -6.5913453 6.3684945 1.3416992 1.3964367 -4.0397105 6.4787016 7.407706 -12.362002 2.0888963 0.12923253 -0.23733263 1.9666486 -9.579419 -5.870693 4.5893292 1.4706497 12.615934 -6.0418687 -6.79074 0.36780602 -6.480733 -5.264482 4.5816627 15.027881 7.8265243 -0.22713548 10.582638 0.35777187 6.219108 2.723171 -10.047969 -2.4790757 -2.8522313 -9.096575 2.9461493 -0.28788388 2.2244773 -3.1785474 4.836733 9.762124 6.4696884 8.05087 7.0184574 2.7186427 -6.912235 -1.5010375 -0.04652907 0.016025126 -4.3412495 0.019091956 -11.121675 -1.6995801 14.832002 4.163785 2.0670493 1.9957571 -1.0615933 6.310349 -10.277917 4.0116854 -3.3001142 -5.1648526 2.3990858 -1.2041914 4.4001045 -3.7315114 10.394604 4.980777 2.7422879 -4.7648134 1.654368 3.0480742 12.689344 2.3315284 -0.43567052 -1.3879919 -0.082345106 12.976581 -10.42034 2.755222 4.202196 9.404875 -2.9037678 -2.2111416 -1.1755527 0.3214096 1.0236473 3.8575993 4.60751 4.186576 1.3040006 -5.7575397 -0.9906672 -10.215546 6.9283676 0.40976143 -0.03705226 4.6898847 9.063325 -5.0899954 1.3737072 -13.013094 -5.5566163 -1.9017543 3.510998 -8.912518 8.9403515 7.773201 9.606809 15.954043 0.13420397 4.7852583 0.5689087 10.745281 -21.591991 10.205637 14.956524 -4.176012 13.023719 11.909422 -8.938478 -5.2872357 4.072364 9.511843 -4.1208224 4.0335093 1.0181894 12.407 5.8479137 -3.7324896 0.6063421 2.2336195 4.0466905 9.782935 -17.659672 -4.395179 11.082246 -8.990188 -0.38208047 -1.4495685 -1.6678324 -11.236357 2.6994812 -3.0340946 2.1837735 0.058749326 10.035399 16.853823 -4.1990466 -13.164539 6.431317 -2.2072854 -5.7862253 10.848452 1.4804059 3.0029728 12.509592 -5.173075 6.963696 1.6502663 8.77972 -1.3000146 5.1191173 -0.42935234 2.6203148 13.663034 3.6026444 -8.589516 -6.093958 0.59895724 3.552103 -4.822412 0.18821436 8.560555 2.528498 -4.384353 -1.4662743 4.4741917 7.515979 0.9925113 12.619166 1.2479056 -1.8775803 3.924637 5.4957004 7.3582315 4.9670897 6.5651097 3.9771006 -0.7780515 1.8378347 2.2415707 -0.010793425 3.7998843 -5.4501414 0.88944805 -4.841549 2.8481863 -1.7778277 -5.725599 2.7529967 9.056536 -11.24549 4.5233827 -3.806585 1.4174862 -8.592793 7.477899 -4.3846636 -4.8681917 11.705669 -7.7484612 4.3805037 -19.297255 6.814358 -9.224317 -2.1751745 -5.251575 5.2837734 6.904932 2.0089777 -0.8575712 -7.407064 3.1880171 1.6634684 12.485069 -3.6294625 -9.002079 -6.9320703 -2.8890798 -0.9100004 3.1790383 -2.14191 -1.0242112 5.1663117 -1.3069067 0.60334325 -4.685077 14.505708 9.676218 1.4046307 -1.3097434 0.5737428 5.4133554 -6.5808706 10.582803 -3.1947532 -9.757431 -6.597112 5.613528 -4.768643 -5.4891105 -5.536275 3.688611 2.1574066 6.6894727 -4.814333 9.731135 -2.3221288 -5.5442777 -3.1741936 0.44035676 2.9433413 -2.2813675 14.418425 -1.2727875 1.7274642 10.166737 -5.4861517 -8.214208 6.8135324 -5.074535 2.9047272 8.4515505 10.248196 2.929769 -7.406955 7.3838496 9.085935 5.684186 2.8201942 6.421166 -0.99891025 6.1216707 -1.5086262 3.2312396 1.2604184 -0.23122904 2.4450197	Ethyl (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid with the hydroxy group of ethanol. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
7009592	-0.96089363 2.8775933 0.9950964 -4.547221 0.6349608 -6.1600137 -0.49506724 1.581319 -2.527326 1.4671519 2.673711 -5.4644256 -0.33577758 -0.7630025 -0.8514798 -1.539956 -0.3939742 -2.0425706 -6.578178 3.7593653 -4.950105 -4.1188974 -3.1241176 -5.5618563 -1.9678934 2.9947565 1.97393 2.8499482 -2.6969502 -5.368858 -0.252021 -2.3995652 0.37254924 5.2517214 3.507895 3.0768368 -3.4551795 4.397476 0.9755932 5.59244 -1.0843188 -0.8254225 -0.6335579 0.91850066 -5.776791 -0.054797344 0.13316026 2.2067983 -1.9521635 4.5553193 3.2151887 0.7247736 0.7685211 2.7823753 4.1896496 -0.8007593 2.5816503 1.7894748 -0.3661499 -2.3531067 -1.5827553 -4.212416 5.0913763 5.740676 -4.305508 2.363965 2.2918332 2.1953204 -1.7210947 1.1024828 0.6433418 3.3630893 -4.269471 -0.06215304 -2.7593303 -0.5260302 -2.9977605 -0.5415784 -0.28691265 2.555838 -5.903617 -1.7019763 -1.5102776 4.1370096 3.3059938 -2.667157 -0.3645028 3.2637377 3.3748064 0.56602365 -0.9138161 1.0963496 -0.45204407 3.358374 -0.36082333 0.582551 -0.032764286 -0.8992499 -1.6608756 1.7301133 1.8909482 2.7821462 -1.5575426 -1.8917484 -0.82595253 -2.0072553 -1.283146 2.1174605 -0.6202264 3.6792588 -3.2342138 -2.5758178 -4.172155 0.12554768 0.03951405 -2.5922992 0.89182115 3.0302088 2.9008472 3.8767998 1.3322238 1.545286 -3.7090516 -1.0247154 2.1086855 -3.6907375 6.5892386 5.4189315 -1.7393143 1.0685511 5.6058965 1.3465294 -3.5025709 5.365717 3.8221056 -0.65090126 -1.9299209 0.13995881 8.624801 0.402965 -1.3825505 -0.8129295 1.9052937 4.6659446 7.7554665 -5.703122 -2.0841064 4.7853365 -4.3594036 1.2246703 1.2188745 -0.014120743 -3.4025102 2.0575798 -0.7888145 0.3176932 3.6760664 3.4394248 5.282984 -2.4313004 -6.531378 0.4096645 -2.0438793 -4.235114 1.4391818 -3.7657583 7.2089443 3.3542984 -3.0641792 1.2418208 -1.0989623 3.2347896 1.1930686 0.4189358 -0.40689686 -1.9074907 9.412564 6.044539 -6.1748557 -7.809644 3.1913302 -2.2415051 -3.454098 1.6433475 4.3933372 2.7196825 -1.8509763 -1.3233752 3.4379487 3.2607775 5.136854 4.347712 1.4484271 -3.4633217 -1.9936689 1.7512786 0.93270695 1.6150134 2.1081 -2.0014749 -3.495653 -2.605715 1.5015615 3.3158524 -0.80376744 -1.6861904 2.5839286 1.1295826 3.0707242 2.1430643 0.09745288 0.7874259 0.32009345 -0.81659484 2.3328898 2.7513485 -4.8697615 0.5024718 3.768502 -0.40090716 -0.9335462 2.6950514 -2.5792847 3.4003265 -7.822024 0.33940816 -2.5652475 1.5380847 -3.9580805 3.2818942 1.034784 2.5787456 -4.9219785 -2.2979312 1.0374691 1.381305 3.2432709 0.021315422 -1.0799448 0.02680619 2.4492793 0.5801412 1.1252253 -1.2530217 1.6719992 -2.574655 0.41797304 -2.062637 -2.974113 1.5347334 4.628351 1.8492064 -1.0117083 2.2659137 -1.1723546 -0.43406522 5.310777 -4.692214 0.532961 0.26504397 1.0168363 -4.088502 -2.0006301 -1.5842687 2.0497186 0.80761147 4.7929854 1.8491689 5.5494614 -2.4201207 -1.4664143 -0.18967447 2.9479952 3.7023127 5.4602175 0.14211024 -0.8567721 -1.0485994 -1.0213776 -2.290414 -3.4633083 -0.98290443 -0.5592575 1.8094751 5.1637826 -0.51980084 0.91490245 1.2058291 3.2040355 -0.106466964 7.581026 -1.1096442 3.8942544 -2.8079534 -0.84126157 -4.881335 0.19995455 0.40924937 3.8580792 1.4281179	Met-Ser is a dipeptide composed of L-methionine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-methionine and a L-serine.
54675785	-2.5268402 8.694431 -7.8256373 -3.6118777 -3.638404 -11.5605755 -4.9354725 2.2130024 -0.18246268 6.6247716 5.7575808 -10.936549 -1.1988248 11.181806 4.680934 -2.521292 9.682502 -2.5899212 -20.817614 4.942702 -1.073615 -11.833297 -5.0239472 -2.8808565 -0.60117126 -1.443251 0.23513572 9.585392 0.9719527 -8.699378 0.51170754 -1.8495079 -0.5542622 8.032861 8.059255 1.3037791 -4.408877 6.6572056 -0.10366666 -0.44488525 -5.6679406 2.3935297 2.2716897 -9.999519 -2.0346928 -3.8218563 2.5499103 -3.1213362 -1.332315 9.381617 9.38983 -3.5793679 4.0339055 4.36454 1.0609696 5.508545 -7.7618923 -2.1301317 -4.709737 -2.0047312 -0.7333041 -2.0124962 -3.6128976 8.101169 -5.8370323 1.8676791 5.9778028 7.3177853 -4.4672403 5.125201 3.1462905 0.57285744 -7.4397764 0.6025833 -0.016631253 -6.623599 -7.3937287 10.934935 9.766482 13.060655 -2.8450577 -5.181787 -2.6902 6.2325907 1.6540785 -2.3348992 4.8171387 -3.0446708 9.731657 -5.975268 -1.0171511 -0.71962965 -3.6204424 0.07347189 -4.3267174 2.0723052 1.587659 0.8186643 -3.1120234 -0.9802973 4.7798443 -10.917738 -13.589184 -0.029573515 9.449819 2.4533195 0.7286656 -3.52426 -3.1932335 -0.9796273 -5.952926 -0.2328264 -2.9163067 -4.3310833 12.133616 -5.170133 3.800962 -0.71900016 2.6704626 9.786854 2.5174031 -0.15931134 -8.125763 -1.3498269 6.2332706 -9.713251 8.151895 4.7057004 -4.710529 5.160223 8.214204 -0.1393862 -13.021707 3.3621154 17.10921 5.3299193 2.707241 -2.0613182 8.958427 10.306394 -4.678411 -4.362538 -3.6144054 3.6381736 10.536879 -4.3460393 -4.5858126 4.475582 -11.410746 -1.5634923 8.861694 -2.9412346 -19.935802 6.0615616 -1.8777978 -1.7966825 12.053026 3.126307 -0.15826121 -9.728615 -5.0310025 3.1924796 -3.9926634 -3.0344121 4.9651937 -5.5875807 19.48631 7.577402 -6.6199327 -6.7481685 -1.7756695 4.615516 8.575884 -0.8853842 -0.45142555 -4.109832 6.778728 3.53757 -4.9119134 4.9326925 0.6610895 -2.0351377 -12.096281 -5.452512 2.7813306 -6.188302 -9.545655 5.470606 1.6588355 -0.48259044 7.3401794 3.575301 1.9673848 1.5732344 -6.124907 0.11932915 10.495292 -2.28257 0.4990076 2.9477768 1.4606162 -13.2583475 1.9165037 7.1603036 2.7829866 -1.7389839 3.6839097 -2.3236115 7.0348454 4.140378 1.1494547 9.800376 2.0992253 -4.512658 5.814963 2.6198783 -0.022731185 5.317911 0.89762527 -0.5013145 0.07512173 -9.173802 -2.4934635 4.229169 -8.323195 -4.674512 2.9328036 -5.5459504 1.3082286 -3.1104395 6.2235065 5.805098 2.4164653 -1.7999778 -3.4725628 3.2680588 -1.1333214 -3.5108454 -0.7013502 -7.563147 -2.6491785 -4.4400926 -7.937897 0.8158133 -1.4713885 -6.7425914 2.0067654 0.58108974 -0.7891723 -2.5948777 6.472401 4.1057777 -4.1033015 7.158737 1.0111238 4.126296 4.935033 -7.68304 3.4254565 -2.770912 -1.5976188 -8.569871 -5.2622356 -0.5958067 -6.0841722 1.3616319 4.98002 3.8790357 2.7968564 2.5739772 0.5576756 -2.9584174 -0.14415568 13.439869 7.122608 -1.4306222 2.5569012 8.098472 1.8116515 -5.389401 -14.320558 -9.078788 -3.6433513 5.6208663 3.5207589 -8.454134 -0.17861928 0.2333842 10.108256 2.5150168 -0.14257015 -2.7988577 11.943061 2.127107 0.19743946 -11.206929 9.075133 -0.20073558 6.517292 9.231842	Methacycline is a tetracycline that is the 6-methylene analogue of oxytetracycline, obtained by formal dehydration at position 6. It has a role as an antibacterial drug. It is a member of tetracyclines, a tertiary alpha-hydroxy ketone and a primary carboxamide.
62960	-1.0139419 8.296502 -8.413508 -0.24463116 1.9525796 -13.419012 -14.369371 4.2086387 1.9728578 3.5229404 6.4898314 -11.818563 -6.859414 16.120054 1.2832476 -1.8324653 8.2196045 -0.7458285 -18.39841 11.8439 -12.541275 -6.434502 -4.032119 -10.266866 -2.9243677 -1.9032775 0.47588152 7.625666 -1.7581407 -3.3800442 0.1800994 1.49061 5.355672 11.284403 3.468468 3.4580667 5.502004 7.006913 -3.3863306 -5.269562 -4.345096 3.9214597 3.522476 -3.4735029 -4.8048553 -2.8753693 7.9794693 -6.4906144 0.647824 5.9817486 6.957151 0.9210839 6.233241 5.0977187 -4.681141 2.5648587 -4.1249113 -5.493586 -6.783266 -4.683031 3.5795207 -0.51461476 -0.54614973 3.6967938 -6.568858 -0.06234312 2.369985 5.348565 0.048444703 5.159809 1.0837241 1.9573085 -2.4767962 -2.3355734 -3.932217 -6.5430727 -4.606038 12.650613 16.889425 10.7975645 2.429916 -8.829544 -0.5608111 5.1522303 0.8843001 -6.9518843 -0.13027251 2.787846 15.283116 -7.0626016 -5.850163 -9.587484 -1.8360368 0.906487 -2.7029576 3.8303921 3.5113127 -5.088373 -8.028162 5.2643147 -1.460403 -7.392624 -10.559466 -0.36615938 7.227718 3.5863886 0.17708217 -1.4745299 -3.233284 5.8984284 -8.029766 -0.15534072 0.40298986 -3.9267833 11.343469 -10.476558 2.6423633 6.8800406 3.5660408 12.218242 8.059831 -4.916791 -12.781307 -4.7278585 8.196731 -6.017865 16.67246 6.330045 -3.535235 6.0825863 10.190907 -1.0518459 -15.769458 8.045215 18.480883 4.9489217 4.8844 -5.01944 5.3887935 11.186444 -4.5419803 -0.7418849 1.1953714 6.302485 14.310565 -8.218511 -8.958293 10.158982 -8.929132 2.6773257 9.799215 -6.6674795 -8.84244 2.0039759 -3.791869 -1.0126523 13.318129 3.1688395 3.0987608 -8.293643 -4.359967 -4.344875 -10.795013 -1.1136744 2.7750645 -11.398404 18.081831 2.0376503 -5.9904013 -3.5367954 0.7582753 -3.330389 16.566328 -3.63384 6.8151927 -3.3926752 7.846681 3.9075413 -3.4851582 3.9196517 8.606766 3.2813795 -6.110239 -4.3741355 11.222146 -1.0400765 -6.579662 2.6497185 3.53554 2.0731769 15.195004 -0.6578754 0.29914376 -2.0494778 -5.764511 -3.337788 2.902022 -2.6132503 -2.3637407 1.5771704 3.9137285 -9.283577 2.7776544 4.47692 0.45789784 6.9876943 0.025626443 -3.7717562 8.56815 6.9234166 -3.0719476 9.594384 2.3594334 7.2213664 11.231217 5.491007 -1.640074 0.5335541 -9.972842 -5.060433 2.7745655 -13.861052 -11.875523 -3.030692 -9.441482 -5.29369 3.3052447 -3.6269755 5.4284835 -2.5418298 1.2843926 14.753388 2.6646817 -2.0030975 -2.3114605 3.8672748 0.48839724 6.219673 0.71507233 -1.0937867 1.7340561 -11.366033 -9.265022 6.7157006 -1.7359735 -3.4779785 9.7490015 3.9025226 -8.50869 -1.6947691 7.2052784 8.64497 9.18034 1.6328764 -10.372186 1.4990846 6.008836 -12.112959 5.2235928 -8.067629 -4.1359997 -3.4054008 -5.72805 6.294571 -11.157627 -5.1207147 -0.41708192 -0.032953024 1.0064942 4.6886024 6.3707933 -1.5879939 1.6124871 11.545723 19.48689 -5.4175363 2.4759023 -0.20325021 -2.365313 -3.7760267 -10.981899 -6.448374 -4.4206333 8.348429 5.55665 -8.173455 1.1747849 -3.237196 5.391389 0.19983229 5.166469 -5.213255 16.334225 -6.989368 1.3309994 -12.259731 2.5744 3.2646797 4.158901 6.855016	Trovafloxacin mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of trovafloxacin and methanesulfonic acid. A broad-spectrum antibiotic that was withdrawn from the market due to risk of liver failure. It has a role as an antibacterial drug, an antimicrobial agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a trovafloxacin(1+).
3316652	0.5042031 1.5815202 0.09979338 -2.6166582 -1.3227497 -3.114772 -0.31478292 2.37178 -1.1785358 1.2739608 0.91838306 -2.459683 0.027339518 -1.3995345 -1.282483 -2.888338 0.6671815 0.369554 -2.8966014 0.9956531 -2.4711683 -2.6338427 -1.3611801 -4.125106 -0.6036529 2.1428125 1.3678347 2.4850469 -1.7142861 -3.4619308 -1.8922954 -2.8341663 1.0578455 3.4434972 1.4337858 2.038256 -0.59401846 4.4781103 0.15924168 4.608934 -2.0857038 -0.999151 0.69031954 -0.574762 -4.112806 0.94651544 -0.48963332 0.800442 -1.3322312 1.6611521 2.727355 0.8807682 2.2091513 3.58546 1.8215581 -0.44947064 0.9855142 -1.1410332 -0.12930596 -0.80664074 0.5813846 -2.8937063 0.6124645 2.7808077 -0.48292994 0.32012036 1.2098342 -0.15783656 2.0282373 -0.7392826 1.6560606 1.8631537 -2.4569948 0.038303897 -1.9193593 -1.5137317 -1.4903326 0.4100606 0.18022946 1.014697 -1.6316152 -3.3200586 -0.87099004 1.553708 1.11414 -0.67399204 -0.862044 2.8455508 1.3974501 -0.830103 -0.51679134 2.4900029 0.7885351 1.3415368 -0.5468937 0.28973213 0.944592 -0.7607415 -0.07511452 0.33481354 1.3945706 -0.17049114 -2.338132 -1.8689005 -3.121637 0.93945473 -0.7751586 -0.9021791 0.88172287 2.20546 -1.2874639 0.8158083 -2.9542716 -0.36726356 0.077858716 -0.27714118 1.3752179 0.8099288 0.83305997 2.7031872 3.0241044 -0.012420647 -2.1602275 -1.1189122 0.21422431 -3.013908 2.4167414 3.1586628 -0.019952118 1.0935577 3.1335492 -1.4877744 -1.9770586 0.8181911 2.3415034 0.18264818 1.0071936 0.2809525 6.695469 0.32425064 -1.350463 0.22908638 0.048677012 3.2324045 4.005223 -5.320739 -1.6218765 2.9250836 -1.7529008 1.1995438 0.80949193 -0.23105678 -3.9004972 -0.02682904 -0.5563755 0.7746185 3.6651206 2.9808223 4.575615 -0.49620828 -5.7237697 1.2151957 -1.2140931 -2.6188657 1.3935999 -2.6380742 3.2261522 2.6459906 -2.6275303 2.1537452 0.9742121 1.7428267 0.9258978 0.8050711 -0.25557792 -0.4738986 4.515063 2.5527332 -2.0950003 -3.6343489 2.431395 -0.7675057 -2.680404 1.5515122 2.5764842 1.0742776 -2.3252435 0.9920299 0.8506919 3.089853 3.3381386 4.2527556 -0.012109816 -0.47568962 -2.300363 0.6887162 2.00424 2.5966034 1.2095301 -1.0333476 -3.9836805 -0.1945518 1.3922983 3.320306 -0.8514633 -2.0742383 1.3093195 1.0330641 1.2505931 1.6041102 -0.65548795 0.5013058 0.66741854 -2.6989803 2.86551 -1.4923497 -3.7991195 -2.2558517 3.0524967 0.086964175 -0.6033349 2.2157216 -2.9884965 2.9681125 -5.355361 0.14760733 -0.25122547 2.0357783 -2.879411 1.1007079 0.036741085 0.6013795 -2.8623672 -1.8392859 0.7507304 0.74786705 3.9394403 -0.44379854 -1.3247716 0.17640534 0.8862672 -0.21277401 -0.7556005 -0.450825 1.4836092 -1.7992643 0.76063573 0.56058055 -1.8729372 0.69190663 3.8132188 0.17780325 -1.7444679 0.7983126 -0.1023982 -0.44061702 3.513759 -1.9717371 -1.3834596 -2.4435012 1.3921423 -3.3296928 0.32964492 -0.7775899 0.17330231 0.9317646 0.48466587 -1.8906024 2.3399699 -2.147669 -2.1942358 0.7371947 3.861241 3.066096 1.0301653 2.4221897 -0.5448924 -1.2189665 -1.1273423 -1.3631811 -2.7712495 0.5301935 0.2878276 -2.0051923 2.5969956 -0.15093057 0.57794166 -0.50204486 2.5370605 0.45834368 5.4343514 0.13049701 2.5052605 -0.78657526 -0.042539492 -3.0977159 0.9851628 -0.16135538 3.7731652 2.2847562	Adipate(1-) is a dicarboxylic acid monoanion that is the conjugate base of adipic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of an adipic acid. It is a conjugate acid of an adipate(2-).
9548781	1.4629569 3.0826247 0.65804476 0.106434435 -1.9775908 -2.5516436 -0.37802523 0.18646151 0.5103743 3.085588 3.7026794 -2.067157 0.11357527 1.824804 1.7584286 -2.2689385 0.021920137 -0.9390664 -2.972602 2.0288937 -2.12544 -1.7154062 -3.5327275 0.41270027 -2.6793823 1.5438595 -1.1068246 0.25526133 -0.41022894 -1.7731397 -1.4780319 -0.5609805 1.199917 2.4780178 2.7607036 0.81748587 -0.79228604 0.7194213 0.95670784 1.3684506 -2.4099417 -1.7674674 1.0225582 0.56115836 -0.28636217 2.4782596 1.9594721 -1.2736613 -3.2133815 -1.3660828 2.9983053 -1.3925986 1.8942461 1.8019335 2.3472664 2.453917 -0.32209072 1.1816274 -1.2722737 -0.4416936 2.567509 -2.4800248 -0.26452547 0.55859077 0.15309905 -0.012172226 0.6266655 0.35106206 -1.8935522 -0.31702545 1.5211992 -0.5863038 -2.1837454 -0.91077983 -0.5600828 -1.2036097 0.45564342 -0.08100337 0.42305335 0.675561 0.08500379 -2.164123 -1.296483 1.2856759 -0.76372033 -1.0897737 0.9317465 1.8362643 0.96569294 0.81644976 0.093848206 -0.7127331 -0.3630616 -0.83943444 -0.5469318 1.1876975 2.4792104 -0.36286277 -0.60744375 0.5467659 2.4498277 -0.47626892 -2.279843 0.3961907 0.16786383 -0.09062976 -0.072535545 2.0837877 1.078089 1.4587576 -1.9124444 1.2500522 1.5322688 -0.82930076 1.9321632 1.1143417 -1.5266684 -2.8122208 1.5149503 1.0472509 1.9482368 -0.6332176 -2.7709632 -0.26693884 -0.29805598 -0.43762413 0.8347577 0.55684876 -0.1617347 1.3055507 -1.1719345 0.15601191 -0.9018883 -0.99051356 2.1003373 0.428959 3.1930292 0.13875517 3.2383344 -0.6114156 -0.5323759 0.9883045 2.1918068 0.8500925 2.3871162 -1.0435239 -1.9555511 2.77907 0.5739525 -0.14391132 0.18235873 -0.7711783 -2.2133665 -0.6860973 0.20889047 1.226036 1.9693506 1.4254174 0.4663063 1.5265745 0.36054453 1.0069287 -1.8275013 1.2243377 0.9409509 -1.5765642 3.8564353 0.7878527 -1.0291598 0.25090188 0.9734094 0.77352494 0.39949203 -0.78534985 0.5415153 0.12139486 2.4269218 1.7620206 1.2974471 0.52225775 -1.7616805 0.6550329 -1.6040988 -1.5324146 -0.8163775 -0.42350796 -1.4158669 0.6359994 1.8216054 -0.27217272 2.0803223 3.1357498 0.13967866 0.4576232 -1.0667626 2.2189445 2.0362203 -1.3648641 1.0319316 -0.44845584 -0.5341785 -0.03683844 2.3761406 2.4849627 0.15148565 -0.92731607 0.74318266 -0.014818924 1.8306215 1.6310338 -0.04413744 1.9187896 -0.18275948 0.46005917 1.5831503 -0.56552005 -1.0408478 1.3142458 1.6602788 0.84072477 0.99627244 -2.707253 0.29518303 1.4976381 -1.2425973 -2.9562159 0.6344732 -1.5125788 0.6939518 -0.2650908 0.09753701 1.3625579 0.8133134 0.9502417 1.376215 -0.7284018 0.069215685 -0.55378956 0.20853403 -1.4384944 0.42410156 -1.2562233 -1.264633 1.0554246 -0.21789251 -0.33213645 0.6645489 0.3850117 -0.8272089 0.17062138 0.8790002 1.2387544 0.9443969 2.9772735 1.2781372 0.1436477 -0.24241409 -0.9065298 -0.1694122 -0.28662056 0.45799023 0.009101922 -1.1053619 0.5142445 0.18653816 -1.3386682 1.6439817 0.6252731 2.750101 -0.0079637095 0.381854 1.8586576 0.44713458 1.6095623 2.1623888 0.6522621 2.2458808 0.69979715 -0.09902683 -0.50152546 1.1962235 -1.088086 -1.7524891 -0.24323922 3.5295434 -1.7692217 -1.8940196 0.77707934 0.63493353 1.777023 3.4188914 -0.59649557 1.9645613 -1.7110734 0.49762 -1.6556555 -1.1991794 1.5200486 3.9457562 -0.9862476	Orthotellurate(2-) is an orthotellurate ion. It is a conjugate base of an orthotellurate(1-). It is a conjugate acid of an orthotellurate(3-).
86289200	9.556215 20.341475 7.0993485 -11.821923 7.2581553 -26.053646 -5.195364 18.525276 2.356609 14.317582 19.028383 -18.784729 -1.3959284 5.273277 4.129346 -12.603093 2.9522722 1.2783601 -33.478096 11.107889 -24.976751 -19.508972 -18.030804 -22.653858 -17.785374 11.206418 4.2701983 20.611624 -11.173448 -17.405968 -0.17547373 -4.9127116 1.0169883 18.396189 22.047598 10.746295 0.34047586 24.750263 -2.2091691 9.230895 -14.531701 -5.742979 -3.8328488 -8.852511 -21.508837 0.80149657 6.6364107 1.5437434 -3.777086 10.885016 25.554333 0.20968856 15.406675 12.790923 20.306948 -9.432037 4.535299 -3.1874597 -8.504275 -12.779155 3.8359067 -17.533499 9.755023 19.546925 0.878832 0.14788769 7.2735248 1.0996574 6.0704184 1.0794811 -0.7580157 5.7781076 -21.552608 9.712332 -3.3417423 2.097927 -18.301365 9.659251 6.133087 6.5682564 -11.91754 -10.659913 -1.5755714 11.262235 3.609985 -3.4743805 14.638796 9.837634 21.938055 -10.850054 -2.4531515 2.9493153 7.7611337 2.0224638 -7.4142575 1.1019303 15.076738 -1.1545911 7.974666 7.7648163 11.795202 11.170764 -12.309213 -1.0810096 -7.2769265 -0.67951417 1.0874012 -1.1655416 8.337378 26.107607 -20.580896 -2.228895 -15.29127 -2.7876055 16.122856 -0.8862388 -2.8241346 2.1122272 17.370007 17.468151 24.6294 -0.27929053 -28.527756 -0.7930186 12.7041025 -29.346424 31.551197 20.794168 -0.50943995 21.669796 19.297728 -3.9082737 -19.198658 20.118444 26.407106 0.5481061 10.574319 1.7385445 32.37365 13.27241 -4.7827306 -5.454089 3.548929 18.304857 31.187418 -29.105312 -6.7993045 30.50111 -24.615854 3.3653703 15.35305 1.1322465 -25.264328 3.1390293 -7.6419864 5.5040374 20.097176 24.693872 27.977411 -9.907211 -16.976501 3.688371 -22.788229 -15.190016 11.824833 -11.381336 28.949148 16.206577 -20.63811 2.361859 8.313311 16.922081 9.135822 -5.969611 -0.6135609 -8.397166 29.443823 13.3351145 -6.333329 -14.385293 2.619609 0.7738742 -8.871137 -1.9175152 14.959801 3.0328906 -3.8628285 -2.0717645 6.706123 5.4101152 14.91722 19.492086 -0.16885844 -3.6069722 -8.00825 4.200219 2.8542376 0.11376661 -0.31421176 -0.862693 -12.775238 -10.986107 12.728546 19.565046 2.638105 -0.5748969 4.106593 -2.0528436 13.355433 14.0728 -0.039056778 1.0577645 1.9961593 -0.7428013 -1.3318226 10.496374 -8.182585 6.6369476 16.918169 -1.9345589 -4.679531 -5.8899417 -11.420671 9.068165 -26.177309 -9.717564 -6.5914884 -0.085324585 -3.1957715 2.7277923 -1.6612991 14.296276 -9.003506 -8.767086 3.2470372 2.2041092 23.39241 -4.575618 -3.018188 -3.3455718 6.592571 -1.3625906 1.2300851 -8.23475 14.059552 0.86067617 4.573945 -7.6294136 -5.8387246 2.1216424 16.26972 6.6040573 5.2296786 0.9661322 -2.3538396 6.702782 6.9113193 -22.398779 -7.714842 -5.118494 0.0046890825 -9.854345 -2.981205 -5.3369727 10.3767805 -3.4040077 5.447493 0.28226042 13.734719 -7.5664606 -2.2684517 2.7711678 14.500489 0.7017752 22.584484 8.886105 -1.8198407 -14.949471 4.3964334 0.54994696 -0.24482569 -8.296182 -10.650588 -0.39195725 18.173185 -6.392188 0.11886705 -7.717163 10.5574255 -1.9383346 21.592377 2.804956 17.36077 -7.3903594 4.546681 -21.465076 -0.7655089 8.322954 7.802005 10.192998	(2S)-2-methylpentadecanoyl-CoA(4-) is an acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2S)-2-methylpentadecanoyl-CoA; major species at pH 7.3 It is a conjugate base of a (2S)-2-methylpentadecanoyl-CoA.
6442619	5.074684 8.668686 -4.3583145 -0.77253675 -5.43452 -3.576692 -9.169457 0.04787758 2.4150138 5.7114587 5.9312906 -4.677309 -0.12323299 14.16652 -0.5387936 -0.6534773 11.090669 1.0211189 -6.2569633 4.070863 -2.0087893 -6.443844 -11.208933 -0.64568186 -7.048132 -2.3983674 -1.312753 12.0984 -0.081675604 -1.7650123 1.6682457 -3.5101583 0.29124957 4.7478895 8.390625 -0.64037025 0.8885362 3.7086425 -3.1805274 -3.1890492 -3.5823312 1.3748491 9.793773 -1.0942495 -0.20220156 -7.526333 3.0608053 -5.7778974 -1.8500443 -1.7757347 8.753628 -5.021435 5.338989 2.7240472 -0.33567828 5.858258 -3.223535 2.5766487 -1.1555818 0.3895885 6.240725 -4.543605 -7.473146 11.15371 0.8311895 0.43285787 4.2256866 3.5235808 2.0952506 0.18074247 -1.087964 -1.5408792 -0.47010052 -1.7203542 4.7323194 -3.2028847 -4.365817 12.59965 7.901438 5.5151434 -2.017889 -2.770434 3.6478221 8.113802 -0.1436983 -6.089993 3.8304977 -4.7375183 14.827087 -6.9148498 -0.7416067 0.1431216 -2.318402 -0.16530226 -9.644454 3.077733 1.5623264 0.47478467 -2.7939496 -0.016062021 3.4748638 -9.443578 -10.579779 -0.7292683 4.0586915 5.9590235 -2.6999683 -6.300655 -1.4324297 4.260661 -4.4543614 3.127443 2.369638 -1.8665394 7.1242895 -3.0228004 -5.692154 -3.863481 8.673261 5.4304924 1.3576651 0.7323852 -3.9072747 -2.4524355 7.2683353 -11.249354 8.441465 1.981175 -1.7321672 8.031822 0.20616718 -0.89752793 -8.541098 0.6283184 12.823947 3.656584 6.428398 3.1557837 4.973864 6.756409 -0.0018545687 -0.87799066 1.2753032 4.5580664 1.2834085 -3.6929376 -3.7023027 6.028533 -5.932813 -3.6979554 -2.0689847 -2.352904 -9.658919 2.4706168 4.374186 -2.4238992 2.8523397 3.8878767 1.7926315 -3.220068 -4.6540055 4.3976216 -4.9404674 -3.873151 -4.8893833 -1.3259013 10.120336 2.5225012 -5.0583034 -5.0629625 -1.1932067 2.9058063 5.004257 -1.2047105 -2.8446207 -1.0968059 0.06701194 4.931245 1.7938144 8.301661 -3.1367617 5.658091 -8.206944 -5.742486 2.8073642 -1.8725764 -6.2003384 2.7327478 4.06409 1.6349015 7.5158334 4.077049 2.531827 -1.886112 -1.5972643 0.9119592 7.9683685 -2.2271237 2.858457 5.099619 2.1106043 -3.8660402 3.2182841 8.915267 4.5403957 2.4959695 3.3410094 -4.9284625 4.6862555 4.990537 2.055602 -0.1921813 -1.1220531 -6.765089 0.9787999 1.4754443 2.368385 -5.631513 -1.27829 2.044822 4.979519 -5.9287467 -2.3404653 -0.63644123 -2.6659555 -7.7838144 1.5372401 -5.38691 1.0692792 0.9248736 1.7362806 0.10289802 10.469217 -2.6050076 4.1695724 3.515813 -0.06045015 0.59620154 -1.5279231 -6.8957996 -3.7026954 -8.652521 -9.321121 0.63763946 -3.1968195 -3.5378413 3.2701592 4.413363 -4.086369 -5.7368827 4.933783 6.162061 0.4405549 1.2316629 0.3325423 4.497482 7.2662187 -4.5681243 -0.33069715 -3.5513368 -4.6968346 -1.5145173 -4.160046 -1.0682842 -8.425036 -3.9499903 -0.24027625 -0.6299177 3.601272 1.3662231 -0.39981633 -2.1414075 0.41292477 9.636993 4.708895 -3.9680114 0.8372517 5.1498165 -4.332653 -5.83907 -16.27406 -2.5747252 -6.6597834 4.4067254 1.0087793 -5.807212 -9.4757185 -1.2818432 6.043685 2.0484812 2.9415746 1.6175706 11.984713 2.8312762 2.4094017 -10.031683 4.0053988 -3.6448483 -0.3330649 7.8737574	Spartioidine N-oxide is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a hydroxy substituent at position 12, two oxo substituents at positions 11 and 16 and an N-oxido substituent. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary alcohol and a tertiary amine oxide. It derives from a spartioidine.
53953668	0.32794788 3.1510608 0.7806844 -4.553176 0.74428046 -4.335787 -0.55467606 3.5181034 -2.9348233 2.363185 1.8197569 -6.3704314 -1.2067437 -1.482573 -0.90267223 -2.3837826 -0.8031745 1.817944 -6.1692877 1.5174829 -4.229633 -3.8730004 -0.5652977 -8.297388 -1.737959 3.851766 1.2347939 5.105788 -3.4002647 -3.874075 0.39820486 -2.9703007 -0.79949117 4.282686 4.2323713 4.266743 -3.101479 8.521613 -1.9560449 4.7251983 -2.782141 -3.679253 -0.34337503 -0.5069481 -6.5394216 0.5887887 -1.3489022 2.6277914 -0.24046496 5.6387024 3.3778992 2.6280859 3.083267 2.9512987 2.5083852 -3.5736618 1.6848938 0.33864832 0.6521583 -2.7329636 -0.6433868 -6.913951 2.6726727 6.9122925 2.147135 0.0875051 0.72241706 -0.74864584 1.1083212 -0.90105295 0.72638583 0.3763907 -2.866075 3.7362359 -1.9253232 -0.38191715 -0.81405497 4.039489 0.95608705 1.2877384 -4.734728 -2.2427182 0.077423304 3.483915 2.1457884 -1.7549263 2.0914922 2.6539695 7.3141174 -2.371407 0.5093221 2.9910438 2.526768 -0.18195808 0.6584781 -0.11177501 -0.18922949 -0.6404606 1.40885 3.4346638 3.3356824 2.5201805 -4.1797137 -2.2263064 -3.9180903 2.3856144 -0.8851472 2.8729558 1.5534338 4.9774137 -3.4456797 2.2012086 -4.9540205 -1.3450465 1.3935863 -1.9242889 -0.60960263 3.3357935 2.599433 5.970781 5.7323565 2.9887881 -5.484099 -0.68307817 1.0344414 -6.48459 4.756797 6.7445173 -1.6703403 2.4149735 6.552861 -3.1112874 -3.3574173 2.5426679 4.5267205 -1.8628007 1.6396158 1.5981605 10.139453 -0.65552485 -5.2177014 0.391608 0.17150809 3.92126 7.455681 -9.063475 -3.316298 6.212384 -4.55983 1.9644876 2.6631668 -0.87645745 -4.970827 2.1146777 -2.5734687 2.7979941 5.527316 6.4969864 8.835719 -0.16455686 -6.674514 0.92557645 -3.0878465 -4.5730896 3.7624788 -0.34334022 6.190131 4.4566317 -2.7262454 4.171426 1.9733574 5.2693477 0.87764406 0.11525244 -1.7937108 -0.22483166 8.73679 4.4330635 -7.1737165 -8.302732 0.822865 -0.7517001 -4.4772387 1.2435255 4.3310947 2.834369 -1.7352817 0.66617984 3.8102958 5.1422596 3.288641 7.7999206 -1.6795957 0.33589134 -0.8408677 2.1186233 1.7363381 3.770012 2.9037552 0.2740043 -4.4841275 -0.6610605 2.4545805 3.673877 1.4168352 -4.678285 0.62875146 -0.11280834 1.1555339 1.5363117 -0.49751204 0.2790055 2.0906968 -5.0582333 0.35422003 -1.1614131 -5.199162 -1.1532251 5.5516434 -3.0830724 -2.1851523 3.8282034 -2.6081254 4.2205176 -10.809955 0.49069363 -3.346578 2.66651 -3.6865082 4.243213 0.217451 1.4897231 -3.3798695 -2.4552236 0.8271806 -0.31437305 6.5334373 0.66332316 -3.570076 -0.0025041401 -0.28785598 -1.8715008 1.277137 -1.650618 4.187615 1.3294468 0.35953176 -1.6333028 -3.3527892 3.0948575 5.1927195 0.29777575 -1.1435554 2.30597 0.13957804 -2.2607198 4.7180085 -4.8878613 -3.8818908 -1.6447572 0.5966497 -4.8461347 0.26817265 -2.1603441 2.814857 0.6447556 2.1140883 -3.7369149 4.7567067 -2.5563748 -2.6121948 -1.3403643 0.695843 1.8154527 2.9790027 6.5334325 -2.7155652 -3.5903194 2.6426246 -2.6121461 -4.099548 -0.28725713 -0.2542738 -1.723601 5.7029076 0.3247028 0.46082982 0.16938941 4.3393397 2.2999995 4.7811494 0.37584758 4.421207 -1.6400069 0.8871917 -6.837067 2.5521536 -0.35729071 4.0445123 4.1315265	(3R)-3,12-dihydroxylauric acid is a dihydroxy monocarboxylic acid that is 12-hydroxylauric acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from a 12-hydroxylauric acid.
46173136	0.48004454 1.3481084 -0.72344124 -0.7682277 -1.4025645 -2.201147 -1.0512707 0.5634152 -1.3896682 1.2474295 2.3425717 -1.7337223 1.5571618 -0.46537286 0.49538139 -0.88381183 1.3068275 -0.36073315 -3.1968653 1.7764941 -0.5609197 -1.4817027 -0.19751629 -2.6251564 -1.6376709 0.45171797 0.8957203 2.8399081 -1.0310216 -2.408665 -1.0499839 -0.3542632 0.46429417 2.1610467 2.7608294 1.3125353 0.16523665 0.90765977 1.3170859 1.2626666 -0.48964334 0.53440064 -0.17655532 -0.51702505 -1.5711626 0.8069566 -0.06512147 -0.40651393 -1.0579569 0.1644657 1.2319386 0.49609697 -0.24869321 0.8803055 0.23299915 0.3336373 -0.88197863 0.47047293 0.25175476 -1.1619685 0.26683435 -0.39471436 0.5816797 1.6375325 -1.7448158 1.1393002 1.0031472 1.2315816 0.9344851 -1.1190932 1.7324897 1.5601232 -2.3550394 -0.497809 -1.1698962 -0.6079863 -2.3994153 1.4459553 1.159497 2.1513624 -1.380719 -1.0742681 -0.55580497 2.1964636 0.64541626 -1.2087406 -2.356144 -0.039653983 1.2395887 -0.34687054 -0.34550476 -0.41444463 0.56595993 1.1792694 -0.6082836 -0.2253443 0.120802164 -1.6618344 -1.307839 0.12983735 1.3743308 -0.62922394 -1.114719 -0.76934856 0.0015389491 0.15831241 -0.11666831 -0.1503187 0.18399194 0.6709118 -0.2864351 -0.09658378 -2.121985 -1.3242929 0.83475703 -0.53348243 -0.49333248 2.011366 0.8790792 2.0808964 0.91459405 -0.7117692 0.68943495 -0.50004363 0.5236173 -1.6806915 1.8203315 2.1234443 -1.3871953 0.42787078 0.908389 -1.1082731 -1.9927744 1.0699826 1.3096284 -0.12817019 -0.007098317 -0.7188887 2.9891098 0.80452067 0.7081939 0.38644588 0.1483583 0.95477206 1.872751 -3.0997324 -2.142987 2.004817 -0.5849844 -0.1660715 -0.14228308 -0.5463343 -1.0758302 0.4972381 0.51755154 0.46507153 0.7474937 1.1620657 1.7524704 -1.131296 -1.9804323 0.48757756 0.6303509 -0.4197165 0.78130144 -1.3793056 2.5534296 2.3636067 -0.9989764 -0.07745207 -0.44967473 1.7010753 0.5231044 0.8870811 -0.16010928 0.23325409 2.0874903 0.67125416 -0.7016704 -0.9117987 1.0490156 -1.7103645 -2.3906336 -0.5226247 1.0455251 0.7856458 -1.9609716 -0.2906914 -0.090845525 0.4340849 2.2052822 1.5640124 1.3471234 -0.41798443 0.3647962 1.6814755 2.7584355 -0.40530935 1.278864 0.0354065 -0.64631414 -0.048647493 0.6468737 0.8012846 -0.32592115 -0.94595027 1.0799822 -1.1521406 1.1134145 -0.22572728 -0.16264963 1.3761115 1.2063304 -0.90460426 2.4410489 -0.45859322 -0.52702546 -0.77673364 1.2738317 0.31242126 0.360696 1.0549531 -1.7886151 1.326661 -2.074754 1.2993189 -1.4109102 0.47343764 -0.29210094 1.0830803 0.5316963 1.6909003 -0.53880924 -0.21199518 -0.36680907 -0.53846574 0.6561861 -0.7258244 -1.5555907 -1.0588884 -0.47726363 -0.4696175 -0.6831367 0.19411448 -0.4387841 -0.46336606 -0.4317631 -0.03839674 -1.3082117 0.35742846 1.5026542 0.39232567 -0.249517 1.1452909 0.0006319359 -0.08626206 1.7568223 -1.12103 -0.05965656 -1.163833 -0.10654706 -1.1820871 -0.9988065 -0.81026334 -0.5452302 0.54615504 2.7455666 0.25761554 0.8075847 -0.6990329 -1.2572575 0.16248208 1.0670649 1.2991259 -0.186565 0.52478516 -0.29874334 0.32647878 -0.5792136 -0.765973 -1.9190017 1.2236407 0.10446976 0.11633149 0.0111002475 -0.07815568 0.10648241 0.21173947 0.32776964 0.83168334 1.3798739 -1.1041862 -0.03505385 -0.48081562 -0.17304358 -0.66069645 0.2580828 0.40925357 1.1449475 0.9223918	(Z)-3-aminoacrylic acid is a monocarboxylic acid comprising acrylic acid carrying a 3-amino substituent and having (Z)-stereochemistry. It derives from an acrylic acid. It is a conjugate acid of a (Z)-3-aminoacrylate.
23700	-0.9614053 13.114555 1.6121898 1.1877763 2.56681 -23.332151 2.4866838 6.31052 13.960967 4.127106 3.6251516 -8.409593 -7.033827 11.979746 3.363526 -3.340463 6.2653694 -4.602149 -26.944548 14.359302 -9.785675 -15.622063 -14.340003 -5.9698124 -10.381709 0.41859868 0.7348767 9.169765 -1.3332337 -9.2523 0.41970378 -0.86377174 5.1032906 9.738844 18.011702 2.8064926 0.26985508 9.805807 0.9180878 -2.663689 -9.245528 7.37429 -2.4980428 -3.6590798 -9.400237 0.5050717 2.8937259 5.003989 -0.2974621 13.749124 13.54146 -3.8324184 8.67678 5.4837184 14.642969 -4.159314 -4.1260366 2.5102575 -7.75441 -4.7363515 3.9956484 -5.7321467 5.6091595 8.057251 -7.6703715 2.2179546 3.9368236 4.555455 3.5508654 -5.0783377 3.2952507 6.5031705 -14.603722 5.961952 -0.4669894 -3.647463 -18.571724 12.523157 1.7080666 4.525665 -7.7190685 -10.63714 -2.7924972 3.372166 0.9392252 -2.8643544 12.766209 4.781954 10.165038 -6.805182 -2.7306232 -2.1148374 3.5437365 4.230391 -5.3660545 -1.792227 12.012259 -0.540458 2.2389655 -3.0163414 8.320924 3.1007254 -16.544687 -2.1668024 7.442212 0.6567005 1.7621049 -0.79077685 3.0606904 11.383344 -10.979425 -0.49550968 -0.7200183 -1.6966721 16.495476 -6.9793825 -2.4617958 1.8971257 11.907979 8.871624 11.552806 1.1395687 -19.556152 -3.365953 9.322219 -18.768198 21.42081 11.36268 -7.3091025 14.019035 4.121768 5.8602924 -16.82495 17.238314 26.553741 2.7472847 10.095493 -0.69857407 18.953491 17.34098 -2.6079638 -2.5188296 3.3310907 7.939776 26.067196 -9.1974745 -6.0768595 21.640146 -15.374247 2.2506425 13.095254 3.3724582 -20.12976 1.9755573 -0.8986696 6.308228 20.227268 12.82393 19.121677 -8.102378 -15.476661 0.81567585 -18.247723 -2.9290988 6.199325 -8.271288 31.140444 8.121087 -13.366946 -2.4036372 8.929969 10.616459 11.83822 -4.89015 -2.0476668 -2.9031467 18.488401 10.648653 1.810976 2.8913486 -7.6674294 0.72959197 -9.625696 -0.7082914 5.9535537 -4.4818163 1.9456083 -7.0034266 2.3683653 -4.882395 11.60555 6.498757 5.0464025 1.8273649 -2.754918 9.096653 4.3730326 -2.3706043 -3.6477003 0.6471293 -4.378642 -6.6617966 8.043583 14.321434 7.827446 3.7966306 0.2540347 -2.9396937 4.716465 10.403818 4.6779103 -0.17476359 -6.033444 1.6353335 -3.238894 8.304424 -2.3359857 4.1888676 7.3050456 -5.3300414 -4.6230454 -7.7880955 -4.568646 7.037412 -6.5016756 -10.958176 -9.1311245 0.44699705 3.4196563 -0.45750523 0.44113755 6.1284013 0.77224976 2.5655167 -5.25102 -1.2774613 12.142628 -1.6152164 -11.047719 -6.5504284 0.5719177 -4.2783737 -4.345064 -3.760976 9.541443 -0.820952 2.0808778 -6.8133903 -2.4350839 -2.1205978 7.770991 5.815208 -1.2319239 4.3441434 3.6776114 10.456382 -0.47640774 -17.009533 -6.596595 2.425859 -6.0866566 -5.49244 -1.3139077 -0.25313097 1.4207613 -5.0167503 6.28385 3.6193469 7.0238857 -2.7500484 2.2757149 2.7945542 4.5414343 -2.6731124 17.415682 13.3568325 -0.4675179 -9.976753 3.895469 5.965604 1.2109547 -6.856928 -3.3347094 0.7733386 9.129241 -11.986662 -4.0111675 -6.41814 11.006632 1.1555423 4.591543 -8.178016 18.376068 -5.460684 3.554393 -13.613385 -5.480143 -1.2733293 7.2204127 6.6893134	UDP-N-acetyl-alpha-D-galactosamine is a UDP-N-acetyl-D-galactosamine in which the anomeric centre of the galactosamine moiety has alpha-configuration. It has a role as a human metabolite. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine(2-).
89755	2.4073896 1.6867309 -1.146469 -2.188281 -2.33179 -1.9938215 -2.3266988 -0.18562163 0.32361344 4.323144 0.45323247 -0.5744536 -0.9868699 4.7344494 0.18971555 1.4813421 4.7788706 -2.1221209 -3.8753674 2.5926862 -2.3775952 -4.5780983 -4.936586 -1.7890267 -3.5599508 -0.35739583 1.207826 6.0092545 0.78865093 -1.1014719 0.5819111 1.0321307 -0.8979736 1.217301 5.47857 -1.0270463 -0.8958967 2.9253957 -1.4278867 -0.66649455 -2.6957521 1.3449246 4.0129514 0.9062656 0.47543228 -1.415023 0.9338623 -0.94113314 -0.7707889 3.5355089 2.9490256 -2.7730517 2.5448046 -0.77245843 2.6705918 2.0702446 -0.6435288 3.3727174 -0.8631487 0.43464363 1.9369957 -1.1610745 -0.59542614 5.165202 -1.7518761 0.620296 0.4042211 0.8850195 1.7820013 -1.8134799 -0.50968367 3.2072172 -3.6486483 -0.040883213 0.9906772 -2.7322354 -4.0736036 3.3462489 1.8679594 1.1649921 -4.5201774 -1.0135639 0.16567107 2.8263474 2.1778424 -3.4644027 2.9224992 -2.4928167 5.0269628 -1.4576812 0.12327641 0.5133941 -0.36340243 2.1648781 -2.205058 0.6450309 0.26471192 -0.8698601 -0.42704955 -1.8251914 3.1744015 -3.1733327 -4.534756 -1.0274922 2.9873579 1.5808935 -4.196649 -2.2488112 -1.6280019 3.5396385 -2.3687184 -0.32180637 1.5606129 1.0007792 2.6002705 -4.599108 0.2107918 1.1526142 3.3960676 2.2819395 0.2739851 0.86364484 -1.0679039 -1.0772367 1.9889512 -5.4062586 4.369681 1.2530597 -3.116216 2.7057128 1.5832384 1.3517832 -6.8413963 3.5867267 5.4130173 0.62416106 2.0421317 1.356761 4.656863 3.8594909 -2.8189201 -0.17730999 -0.490213 2.3669593 1.2908536 -2.7548103 -1.798295 3.6434815 -4.2335577 1.4835058 -1.4828635 0.86638963 -3.1133196 1.674751 2.432475 -1.750217 3.5284915 3.2519884 3.5740724 -2.2518218 -4.925668 0.6303884 -2.4420235 -1.8223375 -4.0983696 -1.3168279 3.699242 2.4842656 -2.627637 -0.33099487 -0.3227064 1.5828446 0.8825886 1.2064577 -1.336932 -1.3733876 1.6260738 4.025636 -0.24942948 1.3564813 0.3317998 1.8353564 -1.9213251 0.0031230152 1.9939036 -1.8957653 -2.0612702 -1.40381 0.80270255 0.7111902 3.390113 3.0965526 1.9612284 -1.7920864 0.51979274 1.3473809 2.0252037 0.48446998 1.5123531 2.6964786 1.2674837 -0.099457115 2.4319618 3.046658 1.0182319 0.744344 0.614216 -0.40160665 0.33987892 2.9230444 1.2048829 0.4202695 -2.1337671 -1.3393211 0.4852949 2.240236 0.43367246 -2.3879158 -0.24363935 -0.5344575 1.1376973 0.71816707 -0.88476753 1.4692369 -1.4126073 -1.4651628 -2.528729 1.2183502 -0.6708162 1.3266484 -0.09931786 -1.1810988 2.3772733 -1.1479146 0.99299216 1.9123309 1.1406382 0.1426474 -0.8311624 -3.0512545 -1.4683187 -0.14309973 -0.6454181 0.13596395 -1.3419942 -0.17552578 -0.31475678 1.1821653 -0.5895865 -2.5687456 1.5233436 1.0158806 -0.5970906 1.9150964 1.320656 2.4252071 2.482421 -3.2004461 0.116862446 1.1037742 -3.6057756 -0.20666818 -2.4896808 -1.7853692 -3.4233623 -0.26343077 0.90464115 -0.4593733 2.8605397 0.20883557 -2.5966492 -0.33378872 -0.48488486 0.38720986 2.4240332 -1.9545972 -1.2146598 -1.5434178 -0.9516076 -1.6548977 -4.327105 -1.3413069 -0.22824207 0.42432976 -1.1524434 -5.2629743 -3.850207 -1.8823308 3.4324622 1.3668641 0.19692218 -2.3178277 5.48814 0.5358047 -1.8133239 -6.006527 0.7832262 -0.8186812 0.30154014 2.8119097	(+)-dihydrocarveol is a dihydrocarveol with (1S,2S,4S)-stereochemistry. It has a role as a plant metabolite. It is an enantiomer of a (-)-dihydrocarveol.
6971254	0.08920623 1.7596328 -0.060313568 -2.7708368 -0.109714195 -3.2298524 -1.152479 2.188573 -1.7783847 2.227639 1.7852069 -2.1522758 0.7925949 -3.2220984 -1.1862514 -3.6239948 0.23914826 -1.0086443 -3.3153272 1.277526 -2.86009 -2.6752634 -1.9292876 -3.8697193 -0.40978613 2.054669 2.4851942 1.9150952 -1.528199 -3.7425032 -1.8892598 -2.7810173 0.3834273 3.5680494 1.1740847 1.3897824 -0.61739385 3.2881134 0.90053594 4.6596003 -2.6597724 -0.5694457 -0.21601072 -0.52801764 -3.7102327 0.43393278 -0.4464157 0.2967289 -1.9761391 1.5629258 2.474166 0.7715522 1.5512979 2.5855021 1.7869182 -0.050716467 1.8161777 -0.8911949 -0.8938806 -1.2916839 1.0574912 -0.43273765 1.3893375 0.29166016 -1.3422877 0.7637955 2.1458466 0.6407451 0.36580682 0.1277766 1.7206062 2.4452462 -3.6200237 -0.5333488 -1.978316 -1.1461104 -1.6036408 -1.036001 0.45225337 2.1885223 -2.198856 -3.6611931 -2.6801772 1.7602639 1.7350507 -1.0099599 -1.3200694 2.3502967 0.56102955 0.08313143 -1.4174607 1.9541817 -0.7006013 2.536454 -1.2397499 -0.16120899 0.8847785 -1.307416 -0.77367115 0.112378284 1.7904452 0.13027789 -1.7546873 -1.0798736 -1.1396478 -0.6651084 -0.023562051 -1.3944868 0.27990586 2.2984207 -1.7714039 -0.6145157 -2.5868902 0.50376266 1.7560217 -0.5179198 1.9267411 0.4287879 -0.15995061 2.2569735 2.1306708 -1.359894 -1.6197904 -0.7032606 -0.3370572 -2.494739 2.8367896 2.301503 0.4304815 1.6827174 3.5243788 -1.0958183 -1.8737706 2.0339084 1.6740148 -0.38867337 -0.479804 -0.27595407 5.477135 0.974936 0.24329603 -1.4523907 0.32011983 2.9546723 3.0298636 -3.6094224 -0.79184014 2.863005 -2.05241 0.5821746 0.98667914 0.3407799 -1.3872528 -0.04248448 -0.2556945 -0.25026184 3.72853 1.4429227 2.6789153 -1.4089397 -4.727205 -0.18002269 -0.806191 -2.4934006 2.1702852 -3.3227212 3.0333838 2.115868 -3.0767114 0.4259523 -1.1290585 1.0037152 1.1294082 0.5375147 0.9313527 -1.2212828 2.8792958 2.7237895 -1.6977761 -3.9339106 2.8589032 -0.89225495 -1.885454 1.2805841 1.7524937 0.6730222 -1.8271052 0.36809686 1.00782 2.032857 3.6550925 3.2264657 0.11257334 0.03505362 -3.2510695 0.938585 2.3367257 1.7342399 0.9124514 -1.1572434 -3.344594 -1.7798457 1.1227571 3.4461358 -1.441014 -1.4081101 1.6079727 1.8879157 1.4104217 2.1858346 -0.32726339 0.7368689 0.33624256 -1.6192931 2.6604939 -0.07003859 -3.0251424 -1.3106277 1.3824439 1.0091321 0.6229868 1.4073135 -2.5983794 2.2146394 -3.599639 0.296524 -0.023696199 0.663294 -2.4880042 0.65216434 -1.1826099 0.79152876 -3.5286121 -1.60262 1.2437079 1.5865716 3.1543467 -1.1776139 0.46876526 0.19254771 2.4043992 1.3550714 -0.6936774 -0.54255867 0.71932596 -2.217346 1.0612341 0.35873467 -0.9400172 0.84689903 4.2559586 0.25042444 -0.91310245 1.3997083 -1.1037037 1.0122445 2.9782295 -1.9407469 0.39425638 -2.19384 1.5472379 -3.2208402 -0.0028365701 -0.7487078 0.5584291 0.93054974 1.0028411 1.8333728 2.7419655 -1.6801345 -2.1171691 1.1451982 4.0565658 2.329195 1.4007373 -0.56239074 0.39939356 -0.5065614 -1.163087 -0.39722335 -1.7753314 -0.44422305 -0.15870272 -1.4403329 2.5244644 -0.4683993 0.57317656 0.035136223 1.1771374 -1.7026951 5.332078 -0.5095724 1.1403499 -0.1921155 0.01830554 -2.8271377 1.148082 0.96047556 2.8211033 1.9921902	N-carbamoyl-beta-alaninate is a monocarboxylic acid anion that is the conjugate base of N-carbamoyl-beta-alanine arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a N-carbamoyl-beta-alanine.
24821094	1.8004625 11.51359 -2.4544547 -7.200237 1.4303081 -9.53478 -15.069389 7.7827377 -4.49667 6.34606 9.026216 -10.028691 0.56584984 13.482405 4.964587 -1.5533602 6.971536 0.5382818 -13.139865 7.3014803 -9.414839 1.3741837 -7.67983 -10.442597 -3.924951 -3.3051448 -1.4363749 12.952395 -3.5679271 -5.973377 1.1462259 2.7744977 3.3027163 5.646529 5.008206 2.924063 4.9104137 4.763602 1.8930068 -2.6960318 -5.423772 2.7390368 4.018835 -3.1656315 -3.8765032 -4.8500338 9.047889 -6.3328586 -0.82327014 2.6287012 10.581847 -0.7208951 3.9797785 3.3422651 -3.579793 -0.856588 -3.3005512 -5.43792 -7.909071 -3.0418813 0.12466849 -1.2044576 -2.5585177 5.1228 -2.8266256 2.6037817 -2.8662844 -0.97073376 0.45396686 5.9723353 -0.09470174 2.890539 -4.277483 0.69013643 -3.6500075 0.10963124 -6.8733125 12.491927 9.802016 10.182669 -0.33215946 -5.9834385 3.6447217 5.65925 -1.2630093 -3.5719738 3.6471233 -3.6371918 13.935198 -8.617339 -4.0145483 -9.756941 -0.26569632 1.251404 -1.6246293 2.397917 -1.3737241 -3.7636356 -7.6569796 1.6794504 -1.335472 -6.5065846 -9.320605 -2.1009152 4.9127793 2.5038493 1.3458962 -6.9539165 -0.54914343 6.363281 -3.9593847 -3.7933042 -5.447614 -4.751561 12.311802 -8.02845 2.6796584 3.6975749 8.261499 8.837584 3.3110454 -2.9266443 -10.162347 -0.27655214 12.436977 -9.196332 12.803788 7.397057 -0.70729184 3.2496789 6.548189 1.1558373 -14.883261 7.144698 13.587912 3.9225914 -1.0971795 -6.0956917 5.0501614 9.110832 -0.5165337 -1.7757151 2.4228492 8.930715 12.623122 -8.142553 -4.592847 8.777028 -11.590353 3.2829423 11.05424 -4.7868514 -15.753847 2.2923257 -2.1687274 -2.0672057 4.972917 4.711933 5.851604 -10.777557 -2.7507799 -1.8507944 -10.151317 -4.832368 3.0479827 -9.135325 17.382334 5.9184785 -2.1363132 -4.2968845 -2.8783906 -5.818913 11.095808 -4.949122 5.769967 -4.5833683 2.0685158 -2.4104743 -4.3008475 2.8864703 9.374517 -0.4265503 -3.705586 -2.6525898 10.487919 -1.5613692 -8.223101 2.2769167 -3.6313524 0.2794386 16.536715 -3.423516 0.0049281605 -5.2263784 -8.747898 -1.6924729 1.5489063 -3.8832922 0.73671705 0.21600631 5.9410434 -10.282363 3.8735256 4.3974237 1.6281538 4.709207 2.1981552 -5.1734095 9.940127 7.519231 -1.3419366 9.880272 3.8574483 8.373022 8.505675 5.442614 0.4709513 2.7152426 -3.148333 -2.7264502 6.299069 -16.99846 -10.237743 -4.9893627 -11.211872 -0.9034089 7.748642 -7.4625497 1.4703746 -3.869443 -1.9222581 9.685215 3.8860738 -4.681838 -1.0823163 2.939323 -0.22939941 0.5133145 2.6292024 -2.3422964 0.38093293 -10.462211 -6.7697563 -0.7333609 -2.9403148 -2.8632793 5.0702825 0.39979523 -6.8723936 1.2755693 4.891829 7.4878473 10.277521 -2.1753237 -5.905676 4.1286397 5.791714 -11.899773 0.73248655 -10.25794 -5.571522 -2.6911888 -7.966411 4.2210865 -10.848913 -2.0807705 -4.496545 2.3121147 1.3153981 7.5647388 1.4915959 -0.68006516 2.2559025 10.346867 16.837063 -8.607743 3.519548 2.9326854 -3.2117577 -3.0866072 -10.486874 -9.680476 -7.457665 6.7383738 1.522094 -7.2253838 3.080618 -5.051267 4.32157 -3.6207323 3.7947474 1.5795414 11.060675 -3.331697 2.270413 -8.2907295 2.0321598 2.789859 -1.9296538 6.053538	Ibrutinib is a member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, an aromatic amine, an aromatic ether, a member of acrylamides, a N-acylpiperidine and a tertiary carboxamide.
49791990	2.545056 6.779321 -1.0908809 -10.341182 -4.076379 -10.479929 -3.0883307 5.7944145 0.9738385 9.909464 6.8404093 -8.897952 2.072395 7.647939 4.6901774 -6.7635717 5.5757575 -1.5935286 -20.544203 -0.6966848 -4.563875 -11.698831 -9.6985655 -12.195776 -10.164006 0.27004042 3.15336 20.999043 -5.173377 -8.526221 0.04538457 -1.4841352 2.463076 7.203626 18.430073 5.3547387 -1.672481 9.124419 -2.1687074 -0.19078152 -0.42466903 -2.818162 -0.7277836 -7.9053717 -10.969943 3.2403781 1.6885506 3.2575727 -2.2384806 12.092177 12.1873865 -5.917264 11.6186695 8.517367 11.078323 -4.16315 -3.2220418 0.36270246 -3.5655475 -8.211823 6.1425867 -11.480686 2.908474 15.703272 -4.9321704 3.5162067 5.431776 -2.6333725 8.183305 -4.0019245 4.5338893 6.2216644 -15.661577 4.838314 -2.5400176 -0.19337717 -13.416362 8.989001 4.888768 -2.8079193 -10.502539 -2.759108 -4.0909767 5.033374 2.6862884 -2.3139467 6.840538 -0.9980417 12.880142 -4.243921 -1.7597352 2.678182 9.28653 0.35614735 -3.3307626 -0.12477183 9.264726 -0.06284643 4.9353476 -1.8057609 7.886968 1.2726552 -11.843377 -5.390251 -2.045671 5.7209163 -2.032464 -1.8404293 6.2253265 8.949435 -8.899622 2.4793189 -10.8079405 -1.4176682 4.9541926 -6.645669 -6.0193715 5.3293657 10.9260845 14.962528 14.061652 3.2275352 0.8987421 3.0678046 3.709313 -23.905727 15.804078 15.209175 -7.41487 11.81711 7.9132733 -1.6054447 -15.18154 10.904527 16.692478 -0.83350915 3.0347602 3.051327 24.922379 12.901732 -9.223193 0.098200284 -1.20064 8.86918 13.779681 -26.15947 -4.8098845 11.594463 -19.004086 2.786687 -1.7244759 0.9717054 -19.295172 7.2161503 4.171789 0.5522406 12.976578 16.92468 22.510118 -7.952176 -20.538942 4.44849 -7.2298098 -10.878631 4.498211 -2.828844 12.105666 13.284298 -12.82863 2.3037806 8.644808 17.178009 1.1446193 2.2325418 -7.528728 -4.823155 18.21182 13.841436 -7.3264685 -8.826147 -3.018902 1.6814865 -12.065262 -0.7262511 9.711118 3.2532468 -1.733611 -1.9224851 2.1689103 3.2549248 3.802717 17.66887 4.324833 -2.8683863 0.25865164 4.0242853 7.765212 1.9288163 2.1714964 5.251625 -3.2140079 0.649613 8.068724 11.820067 2.213387 -2.250255 2.2459018 -3.703063 4.397516 5.4274707 -5.4031715 0.8635359 -3.981451 -10.569166 0.4164225 1.189232 2.811565 -0.02314987 10.982032 -3.9797506 -1.7417263 6.682167 -8.392066 7.605117 -15.453792 1.2542914 -7.6577845 3.3527172 0.0803774 3.9897513 2.2207377 3.960801 -4.126197 -5.3445163 4.3304105 1.1782151 9.82013 -5.493425 -8.722319 -9.847733 -2.6523187 3.4532166 0.19038197 -4.88733 3.6731262 4.8472877 -0.31876624 -1.93517 -4.698248 6.6725388 4.9835243 0.34291178 0.069599725 4.190858 3.3637717 0.5142926 5.8232265 -12.333892 -5.1786966 -0.5737878 -4.081492 -10.880411 -3.3943055 -0.56930053 4.164534 5.4786606 6.1416383 4.1619864 8.0431595 -3.1116488 -4.58777 -2.8358555 4.8537173 1.6229194 8.6401415 12.465126 -0.04261966 -3.4125583 6.028054 2.14679 -9.03437 6.5439463 -7.2833414 -1.6387525 10.595633 -5.630077 -4.236547 -5.377212 13.816498 8.158104 10.198511 2.0458043 12.619778 -0.68579316 0.7866463 -13.592601 0.27920285 3.3947184 5.0543795 5.106655	Dolichyl D-xylosyl phosphate(1-) is conjugate base of dolichyl D-xylosyl phosphate; major species at pH 7.3. It is a conjugate base of a dolichyl D-xylosyl phosphate.
11419457	2.5324187 5.81072 -2.8364892 -2.6813078 -6.47273 -8.279581 -6.4597545 -0.17218053 4.28312 7.865278 8.032714 -4.936486 -1.7631563 9.165101 3.6131063 -1.7253854 11.99538 -2.8353157 -14.81979 4.580206 -1.1871574 -12.937238 -8.425556 -0.95987296 -7.697387 -1.0307211 1.4718578 14.509353 -0.14813715 -7.790606 3.020389 -1.7898984 -0.7274773 6.6006227 10.8863535 -0.38895595 -0.7817897 7.120213 -2.3751712 -2.1746724 -5.166732 8.724768 8.532245 -6.4963193 -0.25299132 -7.0848775 2.4071057 -1.3387687 -0.30197534 7.8937955 9.115047 -6.0747056 6.149828 0.95861137 4.3705664 6.231768 -4.770845 3.0422666 -3.7524421 0.27554774 4.95718 -5.1454735 -3.9622939 12.45771 -6.1841483 0.18232267 6.614831 4.5114994 3.247461 -1.856365 -4.726195 2.9871793 -8.145531 1.7930204 3.402742 -3.4633327 -9.399123 11.897017 4.493553 7.5270357 -4.5831103 -2.4128897 -0.23486735 7.5668173 1.542073 -7.034136 3.1673365 -4.531242 12.588408 -5.2002344 1.1887205 -1.9523053 -2.976185 2.9315135 -3.7990112 2.373443 4.0110426 3.6395013 -2.6263955 -5.489779 2.3980074 -11.139825 -9.685818 -0.4869824 6.650959 5.080796 -3.750086 -11.244478 -2.75865 5.824017 -5.9315276 2.1938975 0.28306365 -3.8488529 11.261908 -6.670803 -0.28274846 1.8768017 5.760249 8.840063 1.9884837 2.2174213 -2.2486358 -3.2865007 8.679104 -14.9567 12.470454 5.151726 -3.6174088 10.123203 3.064611 2.8113832 -10.977643 7.211213 14.040624 5.102963 2.9594893 1.5805748 9.913557 12.096128 -4.499752 -1.9467596 -2.4769614 3.9278882 6.854385 -10.08403 -5.2050796 5.7941647 -7.77308 -1.9797955 0.19392613 -0.93872625 -12.078999 3.0097544 4.279856 -1.2285446 7.963367 4.6911526 8.105461 -8.270261 -10.53976 2.920623 -4.198433 -5.3828697 -5.7364736 -0.6672232 16.436743 8.480101 -13.060688 -4.0183125 2.576543 8.865069 4.0110116 3.943934 -5.2561164 -3.9722214 3.3278005 11.078161 -3.2449944 2.0347102 -2.8101048 1.9101543 -13.223941 -1.6521852 1.5421627 -1.4109824 -6.399745 2.4552758 2.1845157 0.68065345 6.701479 3.9473486 3.585133 -1.3753924 4.1641645 -1.0145323 10.736996 -0.74688613 1.532852 5.154893 0.28540614 -3.0556302 3.5722814 11.670557 3.5472708 3.0643127 4.859542 0.67927235 5.3991175 6.4220915 0.7114662 -1.804972 -3.303717 -9.119701 1.5016911 4.7869287 1.0615684 -1.0005473 1.6814137 2.0932555 2.8759649 -6.5349846 -6.344895 1.681064 -2.6427417 -5.0691543 -0.71492565 2.2064433 2.1727402 4.567265 4.626249 4.371297 3.4530432 -1.3966193 -1.0858376 3.124095 1.665699 0.25245315 -5.496666 -8.956435 -3.3049684 -1.2694129 -7.0379376 1.9789228 -2.3314712 -3.5098279 0.18960305 3.6294172 -4.4431763 -5.945397 3.9553041 3.8875206 -3.8457224 1.3282136 -0.78863835 6.139919 2.777307 -5.445674 0.9232795 1.5046449 -5.7023444 -1.5961578 -2.5840042 -0.510652 -7.3050933 -2.7080045 -1.6304445 0.5658134 4.450014 -0.12411766 1.2321634 -5.669936 -0.8855753 10.713867 8.786438 -2.2317994 -1.0462693 1.9109004 -1.01808 -2.1221209 -14.662563 -4.005134 -1.8782938 5.9615526 2.2796462 -7.0278406 -6.501401 -2.5520778 11.431348 4.5908403 5.273024 -1.8957446 15.664909 1.0952281 -2.4221103 -14.772499 2.733081 -4.1408625 1.7716436 8.286938	Caesalpinin D is a diterpenoid lactone isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol and a diterpene lactone.
25245907	5.898724 2.1610205 -0.5671574 -5.362691 -7.104359 -2.387948 -3.1246252 1.2543483 0.21764073 11.816687 10.18135 -7.200523 0.35719615 11.347071 4.1359687 -2.9954374 16.583553 -2.3109984 -12.637537 -0.32355738 -2.8162842 -10.928319 -6.201919 -4.907354 -10.420991 1.3857715 1.7391905 21.587408 -2.5687199 -7.085951 1.1549628 3.717202 0.51125133 7.100187 13.459598 2.015842 0.67606735 4.9204836 -3.6416938 0.08127973 -2.2784405 1.2814089 11.22239 -6.776614 -5.974079 0.6091777 2.774741 0.091670334 -1.1557806 6.6329064 7.094415 -5.771849 8.802648 3.1590006 4.6349053 8.718721 -1.7239588 5.4097314 -1.5555347 -5.210388 9.721046 -10.109349 -0.44895372 16.325672 -5.0759926 -1.7976956 4.0024676 1.2839451 6.3967376 -3.9172256 -3.9713063 3.2571294 -11.823599 1.7059219 3.1181638 -3.1500988 -2.657248 9.985522 5.3668694 -0.48636508 -5.4962573 0.60366094 -2.0268164 9.274306 3.695187 -4.8683906 4.9536676 -5.684226 12.0592165 -3.2596724 3.6112835 -1.666122 1.2877915 2.878082 -0.16135105 4.6114564 2.6735168 4.875542 -1.1329633 -1.8432016 3.5221927 -7.853145 -6.964329 1.0553969 2.3621874 7.6744943 -7.7218685 -5.4312234 0.034343198 11.127175 -9.559177 5.7980704 -2.2970903 -3.79469 2.8990605 -7.4847946 -2.5310454 0.77278376 7.4394417 13.114323 5.7687263 4.676482 2.8491616 -0.08845329 6.3788543 -16.365595 11.246205 6.8578753 -4.810976 12.06475 3.4651067 -1.1605794 -12.235304 4.418385 10.133578 2.769408 2.6211493 6.1567793 16.29896 9.330074 -11.298292 -0.008827902 1.5511053 7.920671 4.2038093 -17.036499 -8.353995 6.6082077 -11.243547 0.7698368 -7.72124 -3.5344057 -11.890693 8.048948 6.8215103 -1.9015037 4.791738 9.736979 14.637062 -6.4159245 -10.1066675 4.659939 -6.269044 -8.292183 -11.307697 1.5241624 9.311626 7.6904783 -7.6274652 -3.132115 3.933789 11.781901 -0.3296799 3.4878507 -5.2899914 -5.6708665 3.8170116 11.068275 -5.7640166 -0.16462076 -2.3567717 3.6153445 -9.014723 0.008121148 7.799898 1.4465886 -5.8384676 0.44910073 2.2061803 2.7514386 6.830904 9.702647 5.631789 -8.093911 7.118183 3.570711 7.953928 -2.1188865 2.8027358 6.519509 3.3869987 3.3958158 6.2114315 8.27663 1.1930757 2.695673 4.628737 -2.6137285 3.787561 4.1614 -2.098153 1.808607 -5.500158 -9.9114 4.038123 2.1202855 1.5966718 -2.4110093 4.8655043 1.8129598 5.901501 -0.80390775 -7.1189194 1.1531329 -4.8548775 -5.2869086 -5.6506886 3.6008475 1.2763726 8.167855 -0.48482275 1.708414 1.756937 -4.4506297 2.4943573 3.2079682 5.6113524 -2.6668656 -4.8883276 -12.785157 -5.7512574 2.8900204 -3.4831748 -0.20991878 -6.389288 2.5403702 -1.3037661 4.9964275 -6.4515247 -0.41753364 2.2771828 2.8755813 -0.61314976 3.4883626 0.17458595 6.1960096 6.4676166 -6.5569744 0.005183637 -0.09431784 -8.58749 -1.0791779 -7.7327104 -1.2983165 -3.356776 -0.53255165 4.9173875 0.8952079 7.66513 -2.7430103 -2.821353 -4.5861845 -1.5153939 9.364526 7.0832233 2.568156 -4.6607184 2.0756242 -0.04475972 -5.7115297 -15.214954 2.0794275 -4.1472135 -1.9172716 1.5647529 -5.5216427 -12.115312 -2.2801962 14.247889 9.106973 8.478327 0.27994454 15.070151 2.8819473 -4.8016334 -15.087724 2.3019955 2.1936715 3.5144463 6.0395555	Arabidiol is a tricyclic triterpenoid that is perhydro-1H-cyclopenta[a]naphthalene that is substituted bu methyl groups at positions 3a, 6, 6, and 9a, by a hydroxy group at position 7, and by a (2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl group at position 3 (the 3R,3aR,5aR,7S,9aR,9bR-isomer). It is a secondary alcohol, a tertiary alcohol and a tricyclic triterpenoid.
255266	-1.1258086 4.524332 -3.1782298 -3.2897537 -0.96579444 -5.924351 -6.518298 2.7194555 -1.7611811 1.6715078 6.4070616 -7.5754867 0.8123271 10.834256 3.6030679 -3.8952887 4.5695314 -0.5084195 -10.256546 3.2698815 -2.739576 -6.174915 -0.9398523 -5.194538 -0.44789493 -1.5419921 -0.92083776 8.769085 -1.6170934 -5.075512 0.047585912 -0.2941522 2.009844 4.283743 0.5621258 5.0039854 2.1764207 2.6414769 -0.13492082 -2.9519732 -1.2631075 5.1042795 4.0469203 -9.175338 -1.1786852 -4.5745893 6.191717 -3.6818976 2.3819027 3.8512163 7.1604943 -1.0635787 3.8860872 4.4966607 -2.0299566 1.8729534 -2.9498234 -5.6222167 -3.4186435 -0.46467072 0.33203828 -0.63631713 -3.4450805 2.7202969 -2.0215726 1.6134428 2.2836304 0.9365331 -1.5915867 3.1651897 0.6573819 1.4115411 -3.131815 0.15231706 -1.5031941 -2.6926796 -5.0939245 8.644835 8.527819 6.922254 2.5089703 -3.3017805 0.76050043 1.3006407 0.64131486 -2.8227303 1.2671603 -3.5392976 10.002871 -3.791004 -3.3293433 -7.1958127 -0.12773387 -0.752739 1.2822722 2.5301635 3.1150436 1.438673 -5.555117 0.015986443 -1.3545201 -8.983783 -5.5980024 -2.2826188 3.0952601 4.710432 -0.98956424 -6.422663 1.4311631 3.3689845 -4.6038647 -1.9676486 -4.4096975 -4.0982165 6.3630176 -4.1246943 2.7232647 0.64108396 1.5887065 7.244851 2.346131 -0.8587243 -2.7384973 -0.99622566 7.4047585 -8.8609 7.0130973 5.44745 -0.97184277 3.631275 5.392815 0.1523858 -8.884248 0.9436941 8.730789 5.9849687 -2.3569858 -1.6807764 4.198025 7.6020226 -3.480738 -0.3725001 -2.8431623 3.662579 9.08861 -10.607751 -3.2400892 0.6970478 -6.2981057 0.46710455 5.342855 -6.001618 -13.305944 2.7242432 -0.45540604 -1.3870081 4.0855308 1.8607864 1.5715945 -8.60977 -1.6168108 0.79907155 -1.877128 -4.6744585 3.84317 -1.0399806 10.35765 5.17396 -4.8559957 -2.8930435 0.97110707 3.081406 6.0532064 0.12159796 1.8164971 -4.9621363 4.5585766 2.1018467 -4.624221 1.6553469 5.883309 0.83133155 -8.32252 -3.185551 3.0871289 0.25053495 -11.189142 5.150406 -0.37181953 1.4228743 7.8757915 -0.6559838 -0.102105275 -2.9237916 -2.1706421 -5.199314 5.487039 -1.1043577 -0.8668793 0.73187774 1.2202461 -7.177707 0.68862474 3.6952233 -0.3945343 2.084562 -0.01703024 -2.4330688 6.958449 2.5144153 -2.2987804 7.6700325 1.8782997 -0.8120472 6.573788 1.944074 -1.924683 3.481966 -1.229336 -1.3334486 3.4651332 -8.741596 -8.6868515 -3.1850095 -6.2989893 -0.33881548 7.887817 -1.8190138 3.405215 -2.114644 4.032606 11.591501 3.273976 -6.368955 -1.2261009 0.75345516 -1.3911064 0.74241155 -0.90165126 -3.9753382 0.22076112 -2.554392 -5.2796154 2.3302915 -2.051935 -4.7647047 5.202366 1.8071808 -5.9305077 -0.44606513 1.2789088 6.4401298 3.963588 -1.5466121 -4.5028877 0.50967824 4.1761775 -2.7558582 1.3643986 -7.6159296 -2.0082393 -3.5092025 -5.559317 4.2399044 -8.457109 -0.13156058 -1.4708368 0.7381694 0.130508 2.119491 3.0806525 -2.734428 1.0589125 10.624947 10.120972 -5.129277 2.7895896 6.767551 1.1653147 -1.4947131 -11.346462 -6.3083854 -4.7585964 7.785375 2.9435196 -2.633335 1.6589626 -0.7192657 7.5614204 1.3092278 3.1662583 2.8482428 9.74184 -2.4633968 1.3205776 -8.423659 2.1892564 1.0062654 1.3462845 6.7737145	2,2,4-trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2, 2 and 4 and a 4-fluorophenyl group at position 3 respectively. It is a member of monofluorobenzenes, an acetate ester and a member of chromenes.
53355340	-6.8204694 2.45455 -2.0840077 0.6723103 -1.73973 -9.43676 -6.4818797 -4.613296 4.277411 0.8736153 9.311109 -9.7067995 -3.60413 20.871262 9.3187 3.6034505 8.218572 -0.6724763 -18.30931 10.252865 -1.1103189 -9.77414 -1.2112626 -4.450524 -4.641921 0.9936909 -3.8425713 14.511021 1.2407204 -2.3566177 7.120394 -3.6855292 6.353915 7.621564 6.617494 3.2961607 -1.9066598 4.7978525 -0.29897344 -5.862795 -3.122865 6.348342 -2.445295 -8.972926 7.2433763 -11.789422 7.842163 -8.492966 4.9816732 9.182308 7.0580654 -7.0087137 8.830595 3.6778803 5.050311 5.232894 -8.453397 1.1600293 -6.152099 -2.807213 -2.3614256 -4.168275 -6.66756 10.024343 -0.12594786 -6.7698336 4.02807 5.1629267 0.9766664 1.3137035 0.8923267 -0.58643574 -3.994773 1.3776047 -0.38575244 -4.6117897 -13.845771 17.038338 9.670453 9.036128 -4.145557 -4.1445346 -0.19413942 0.54815924 3.207591 -3.6442523 -1.543499 -9.092452 16.513477 -3.65654 -5.210923 -3.331625 1.3320636 -0.5605237 0.43302685 3.7577195 3.9610832 4.266735 1.2230209 -3.199012 5.2190604 -12.783035 -10.222862 -4.035452 6.383265 5.6910005 -0.67302203 -9.329694 3.4091337 3.8725789 -5.1049213 -1.1319686 -4.858845 -2.0237644 11.941249 -6.486463 -0.0081265345 0.21915652 6.015543 4.666348 7.364492 2.2037792 -3.1403046 0.12722047 11.001697 -15.573706 12.94427 5.913301 -11.237761 5.876599 1.674284 3.934989 -13.448869 5.9092474 16.770258 8.926946 1.7891045 -1.0954909 7.2416587 12.269446 -6.397589 -0.81538177 -4.7468743 2.6726267 9.686063 -9.06883 -3.5027199 1.530453 -10.306692 2.2643948 6.208165 -1.2666746 -17.998098 5.594863 -2.8554256 4.259781 11.602518 -0.43346125 5.910558 -10.237998 -10.991591 2.401019 -2.123394 -2.4758372 9.981148 -3.6141798 14.154826 10.871839 -7.143468 -4.5964093 4.8742943 6.7116685 5.791298 -0.7293847 -0.36805427 -3.5763483 3.9688175 7.626178 -3.9402144 2.6474528 -0.43762153 0.6307655 -9.724854 -5.811489 4.204655 -6.689831 -6.8933845 3.49009 2.5669405 2.5566237 1.8232801 -1.3726726 3.1117961 1.6259756 -1.9117489 -1.1080365 3.8602247 -6.0835094 1.5527688 0.98576665 5.2827077 -3.705913 4.138545 6.5960197 1.8209264 0.028279714 -3.9008934 -0.49096698 3.1308255 3.6163788 -1.7850544 3.536149 -0.4857238 -5.7971554 2.444767 4.717719 1.0599482 5.282834 -0.8272381 -2.1340802 6.4864144 -10.437156 -5.3176146 0.8473665 -5.9878697 -7.118074 4.3853765 -1.7243012 3.309279 -4.3954697 6.653076 9.756438 3.1748912 -3.1527433 -1.3417034 1.4547598 -1.5364532 0.72157586 -4.8642745 -4.0741568 -2.437254 -6.279208 -6.3793607 -0.7730429 3.5491276 -1.4098265 5.441167 -0.38939983 -2.5815196 -4.5204363 0.1353333 6.682658 5.821972 4.0707836 -1.8668623 -0.010222763 3.1973362 -8.723907 -0.39900684 -3.3090034 -5.463573 -6.5099273 -5.9872713 3.268844 -7.0988746 0.35132 -2.4886575 1.3003842 1.5265583 5.0873866 3.3859015 -7.4707885 2.2968783 9.476184 12.511986 -1.9460464 4.844994 4.4319725 3.3037028 -0.34579852 -15.744632 -6.65347 -9.799216 11.438641 9.014936 -8.310425 3.0866795 -2.3297358 9.263268 0.8332598 -0.19771045 -1.4935529 13.218014 -4.2237577 2.6551914 -8.654274 -1.5023725 -4.6038814 2.4717853 9.688666	Ananolignan C is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is a lignan, an organic heterotetracyclic compound, an oxacycle, an aromatic ether and a diol.
151725	-1.952928 2.6230376 -1.5401517 -1.4928823 -0.9307661 -4.2604485 -2.1748781 1.3603498 -2.400549 1.4048309 4.7579336 -4.2286053 1.3557614 4.5959353 3.1231904 0.209243 1.8968253 0.25508648 -6.95779 2.6357374 -2.9723115 -3.158877 0.2973398 -3.1288912 -0.37399483 -0.40058008 0.34473893 4.710196 -1.4614608 -1.9743329 -0.5783979 -1.6715667 1.4264089 2.5385559 1.7435448 3.240493 0.78267515 0.89203 -0.063014776 0.035134196 -1.5409327 -0.003804177 0.3344679 -2.412667 -0.64861906 -0.021143928 4.460829 -1.6247795 -0.37794036 4.0156283 3.76686 0.81401837 1.3272097 0.84278476 -0.90355337 1.3681014 -3.4919589 -1.0713568 -1.0069706 -0.592576 -1.7228564 -1.3974087 0.30759248 1.7436594 -1.1436726 0.5670724 1.2755376 0.65076435 -0.5391037 0.881613 2.149283 1.5817602 -0.37165177 0.84219235 -1.8537647 -1.6054702 -3.1923811 4.5197625 3.379836 4.367441 -0.31363815 -2.7321105 0.46200302 0.25053394 0.21487105 -2.28481 0.15438728 -1.2592343 5.204883 -1.2008097 -0.56935287 -3.7673185 -0.31460667 0.91594774 0.9299202 1.6894487 0.59133303 -0.37314036 -3.9494205 -0.14991261 1.3248973 -2.7173374 -4.1594076 -2.328001 2.6493406 0.115727305 -1.8662764 -0.50535524 0.98520064 -1.2962775 -3.1698332 -2.3803823 -2.1912823 -0.267065 2.934706 -1.8109529 0.3556257 0.081004545 0.77557826 3.2980347 1.1658071 0.7025487 -3.4576445 -1.4358623 3.2974122 -3.5319493 2.3455799 4.0770907 -2.3200037 -0.03329934 1.8829471 0.62697333 -4.2700977 -0.81957734 3.7933629 1.3087695 -1.4860249 -2.9149003 3.0502012 1.8307648 -1.636139 -0.23348227 0.05863458 2.939013 5.7826633 -4.263655 -1.1091827 1.0290109 -2.8220437 0.3142639 4.043543 -2.163674 -7.174328 1.5628955 -0.760934 1.6526209 3.1037092 0.89576113 -0.41690004 -3.565507 -1.1063589 1.1203883 -0.05086735 -1.7025437 3.5335667 -1.5033703 6.047 1.7898465 -0.9065964 -2.3708196 -1.0979874 1.6936823 2.8124106 -0.9550491 0.4763677 -0.42269102 3.046792 0.16408752 -2.6518192 -0.06589994 2.0526307 -1.4790082 -5.1127954 -1.0006282 2.0458953 -0.4236989 -2.9784462 0.87521726 0.22159547 1.0737573 3.2064059 1.1392289 1.1861457 -0.8156043 -2.9597554 0.87569547 3.2158768 -0.52687675 -0.38645002 -0.8313273 0.58521926 -3.5802343 2.3358364 1.6162552 0.89196676 -0.17343912 -0.55075693 -0.78552085 3.5358982 1.1873326 0.33129123 2.8854048 0.3217095 -0.30206466 1.5172031 -0.40142024 -1.0857852 2.020857 0.40642938 -2.1471934 1.1520357 -2.8226542 -2.038566 -0.26362294 -4.1924706 -0.075873 1.8684847 -0.5701036 -1.0424469 -0.6423094 2.0028052 4.406058 0.9766532 -0.62380636 -0.7765292 -0.74151075 -1.5923113 0.12503114 -0.70670074 -2.324432 -0.35786414 -2.763131 -1.2238979 -0.29460716 1.4544625 -0.37245414 -0.54654074 -0.08266559 -2.072931 2.187387 1.4149506 3.5484526 1.7510524 2.1475763 -1.5145363 -0.70412135 1.4585462 -2.9557228 0.4114955 -1.0543873 -0.021516778 -2.373718 -2.6802888 0.8061782 -3.4929738 0.2721311 1.3028284 0.51185066 2.2024956 1.7440083 1.2518038 -1.5034429 -1.7820338 3.9354122 4.4561896 -0.6132157 2.2644925 2.6089869 1.7026635 -0.42638287 -4.8318944 -2.8441074 -2.617821 3.5274875 4.4211054 -2.4864972 0.6473619 0.4550732 3.7385938 1.65522 0.6993139 -0.04842602 3.6161714 -1.8006861 0.1748914 -2.0078707 0.68857336 -1.1434522 1.7382021 0.8445351	3,4-dihydroxymandelaldehyde is an aldehyde consisting of phenylacetaldehyde having three hydroxy substituents located at the alpha-, 3- and 4-positions It has a role as a metabolite, a neurotoxin and a mouse metabolite. It is a member of catechols and an aldehyde.
70678901	-2.0753107 14.305436 7.999994 -0.20452791 0.8382179 -37.08371 3.0068572 -0.7899356 23.5257 8.03992 -1.9081295 -9.33768 -19.490656 17.137993 10.277285 -3.7559345 11.280174 -15.040348 -47.256977 21.941158 -11.335772 -27.560999 -20.572815 -8.691753 -18.523418 4.814339 2.8108177 12.589717 3.4906824 -9.196633 4.3962626 -2.4891093 5.4161553 16.08621 34.266273 -1.8777179 -10.012589 18.744053 2.2052076 -1.5818843 -23.20191 6.348478 -3.2129266 2.4876475 -4.1270027 0.5698668 -1.6076329 12.428964 -1.0662127 38.83427 12.206492 -7.2122326 18.768213 0.45537025 27.416695 1.5327655 -8.087513 17.883247 -8.040882 -3.0826828 7.001541 -13.632868 -0.021666825 12.474095 -9.977732 -3.2591004 6.6226363 9.268522 -1.907416 -16.522394 0.41988322 9.052775 -16.843767 9.746781 2.3192756 -12.887057 -30.712353 23.1619 -1.9153891 4.8187456 -15.853285 -12.982976 -8.2345295 4.9681935 9.515575 -3.6196728 17.764818 3.9940038 14.121261 -7.5738115 -1.1791698 -1.6701444 -1.2915086 3.098275 -2.7677603 -10.189873 14.64839 5.798688 1.148035 -8.079026 17.347286 -1.9660615 -25.054773 -0.83229995 19.82267 10.019393 -1.4556144 2.98995 2.503596 7.8197412 -13.474972 11.75976 10.903879 -4.48738 28.266993 -18.546127 -9.076829 8.352082 20.471952 14.063664 18.2788 6.353347 -23.061836 -7.085441 11.141935 -38.032925 28.604893 13.598834 -24.60048 13.842051 -1.2127054 6.24973 -22.406723 29.68682 40.63563 9.849894 11.793186 -5.6455426 24.940735 26.442581 -16.878887 0.34654576 7.4726677 6.878244 40.29525 -10.475677 -15.9604225 30.104362 -24.158663 5.374396 18.008074 8.832212 -17.443651 5.2452884 -1.4951351 12.326601 35.084118 18.856617 35.42351 -8.6445675 -33.711098 2.1783352 -15.789188 -0.0101929065 9.217416 -4.2131863 53.59388 13.883108 -19.512707 -1.5611427 14.897735 21.063936 14.154934 -5.3400936 -6.2510962 2.4419656 21.99103 21.516432 -4.425123 -1.0367932 -20.7281 4.947026 -18.9297 -0.090336636 2.1488094 -8.082593 7.338168 -17.147223 6.0193276 -2.6796806 11.382138 10.86041 3.950198 12.566448 1.9044266 15.195665 2.6327505 1.4740222 3.6164205 5.239627 4.3108273 -1.3711332 11.225171 25.057024 12.030423 -1.2294003 -6.3826413 0.554251 -1.2935942 16.21651 4.9641128 -4.5411634 -16.75807 -8.168248 -10.692778 15.543403 -1.9521271 0.4419845 7.5172715 -13.4109745 -5.271956 -5.027629 1.0217217 17.874949 -7.163334 -19.740831 -18.879787 4.421015 10.731013 6.4786253 2.2068305 4.6299706 7.7740626 4.6172957 -5.926217 1.8907305 22.683699 -1.3399866 -25.449087 -12.440436 -8.401726 -4.0951233 -1.975258 -1.5269423 16.492573 5.5788555 2.7102597 -12.736544 -4.070765 -5.4437866 6.5151386 5.9393697 -13.629318 10.407492 14.344114 16.543436 -0.036497153 -28.440243 -13.258048 8.19769 -16.147594 -11.1936865 4.832168 -1.1786637 3.5231504 -8.755326 13.756785 8.012868 17.989048 -1.8435116 2.2574716 1.5899357 0.86808866 -0.6834799 29.856058 26.572697 -1.5274141 -13.73848 12.216159 11.284353 2.8653383 -8.077512 3.3557568 0.41519898 17.432257 -18.1155 -12.764416 -9.641332 23.515974 6.71212 5.2750487 -10.873392 33.509945 -2.1133463 7.9266667 -27.14769 -3.5634747 -7.850843 14.1984 7.2512136	Alpha-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->2)-alpha-D-Manp is a branched pentasaccharide comprised of an alpha-D-glucosyl-(1->4)-beta-D-glucosyl-(1->4)-alpha-D-mannosyl-(1->2)-alpha-D-mannose tetrasaccharide chain, on to the non-reducing mannosyl residue of which is attached an abequosyl residue via a (1->3) linkage.
441910	6.278081 11.259142 4.927845 -4.3185134 -6.4845657 -21.612242 -2.6687841 -2.6470463 15.997995 13.830927 9.7232275 -13.559404 -13.479482 21.923069 9.883321 -0.65132767 22.750849 -11.071674 -31.771784 17.003948 -8.384743 -29.777342 -21.068096 -2.3521044 -18.572187 6.4817863 1.1773204 21.956367 0.91282654 -14.18462 5.3100667 0.4509238 -0.4375323 14.987547 30.000156 -1.0585523 -6.7395844 16.443714 -5.447564 0.018264964 -19.755737 9.345495 19.23221 -3.1014884 -5.3947983 0.13908342 -0.58491606 6.639843 -5.472488 23.48504 13.967325 -12.313757 13.72977 0.8957562 15.1172495 13.63227 -4.1467357 21.420197 -4.464796 -2.8271966 14.561275 -16.657232 -3.9306276 24.38195 -11.536373 -6.7794356 5.9187717 7.464431 0.5065235 -12.584773 -7.3760295 4.4214487 -18.314857 1.3540854 7.6910667 -10.481043 -12.939431 24.706936 2.8871694 8.503704 -11.281498 -9.140714 -5.5395846 12.596074 8.425131 -7.176829 11.756419 -4.2866244 19.337109 -5.8333573 6.0517197 -2.347445 -6.5432224 5.178294 -0.93941855 3.018322 6.9732833 8.448514 -9.629664 -7.945768 10.080602 -13.587063 -18.425737 1.7915173 14.215188 12.69942 -9.348611 -10.289948 -2.263215 15.070672 -16.566536 13.850228 8.657258 -4.14313 23.865465 -15.445597 -4.186242 1.3660424 16.70567 18.344555 12.75188 9.261594 -16.193918 -5.5138073 17.558704 -31.398386 22.92706 10.618123 -15.322984 16.586102 -0.6444706 5.282144 -23.812393 16.231714 31.61629 11.281749 9.254367 -0.37853783 27.79787 21.8949 -16.710144 1.5290096 6.741802 8.766307 22.524588 -17.558563 -18.080555 20.046032 -15.6043 2.8981795 0.7625923 1.9428304 -17.099285 6.2899647 7.7855973 5.5152802 22.875534 16.308874 27.744524 -9.26792 -20.712053 3.4186053 -14.21943 -3.6901865 -10.898001 -0.52726513 37.981037 9.14012 -17.599388 -5.3334775 11.374991 18.171734 7.1946373 -2.216095 -6.5521035 -1.7545857 10.359444 19.140707 -5.690994 1.5025105 -17.165445 6.5648394 -19.260416 0.06411379 8.761228 -3.016356 -4.8829923 -5.0518546 4.595304 -0.5995106 16.75562 11.73243 7.366104 -2.3329387 6.8447585 8.524182 12.080803 -1.3277044 4.4396954 5.3623743 4.9926815 3.8003063 12.346201 23.623873 9.324931 4.0282645 6.4811783 -0.82415473 4.483197 15.829192 3.8657765 -3.0839295 -17.981491 -13.280883 0.56439185 8.099916 -1.4625182 -2.8395543 7.395846 -1.4064689 4.2471952 -7.7524405 -7.154972 8.388625 -3.9771872 -21.910656 -12.597391 7.757323 8.246107 13.05382 -0.7365968 3.7101076 7.7246356 -4.2523932 0.10164959 4.7041855 15.094531 -0.85150003 -16.86299 -20.75708 -9.49927 -0.18158151 -7.954711 2.1392481 0.19567293 -1.1414653 -1.2980479 2.53526 -7.297214 -9.237546 4.653704 4.819799 -10.694835 5.1090317 8.817804 18.988438 5.5055017 -19.17847 -2.5684733 2.8794358 -19.217983 -3.8298984 -4.568336 -0.63701504 -2.1720142 -11.410728 11.792461 2.6186619 14.968594 -7.1228485 2.2517724 1.1495625 -4.640458 15.493935 22.069136 12.981531 -4.7293277 -2.8335066 2.1785905 -1.8746774 -11.815629 -7.114917 0.8212162 -0.47434166 7.9653635 -15.519118 -19.742 -3.3401194 23.040697 8.819771 11.879504 -8.107962 33.494297 5.8895855 -3.191062 -29.815765 -0.4633699 -8.506574 12.132677 12.68692	Bayogenin 3-O-cellobioside is a pentacyclic triterpenoid that is bayogenin substituted at the O-3 position by a cellobiosyl residue. It has a role as a plant metabolite. It is a cellobioside, a disaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin and a monocarboxylic acid. It derives from a bayogenin.
20287221	1.4517884 2.288335 1.432602 -3.2574089 -2.6465762 -4.280214 -0.11152149 2.983823 -1.6688648 2.3620036 1.8882478 -2.5582294 0.3786801 -3.03564 -1.9436603 -3.854273 -0.1331283 0.7384835 -2.6673543 0.86383563 -3.4882214 -4.2572827 -2.229422 -4.8139076 -1.3281784 2.8788016 2.5459502 3.1369202 -2.1449063 -4.2281113 -2.9570458 -4.4148083 0.90305954 3.132967 1.7185732 2.1483066 -0.5799417 4.6164584 0.3268363 6.9844937 -2.530836 -1.2423602 1.1948893 -0.26635945 -4.1415076 1.6495845 -0.46647745 0.69553286 -2.6329644 0.9604281 4.783574 0.8143673 2.6040156 3.9067261 3.242789 -0.25630605 1.4542141 -1.8205073 -0.35302156 -0.14790615 0.93343467 -2.6317317 -0.0473177 1.8170726 -0.8858874 1.2190342 1.9549843 -0.14145009 2.5337675 -0.8182594 2.2895122 2.64728 -3.8932934 -0.58085686 -2.747562 -2.0718853 -2.459881 -0.7498568 -0.15363835 1.1348356 -2.7252417 -4.7718315 -1.1415112 1.0905832 1.8758703 -0.9811157 -0.80240935 3.619469 0.6421863 -0.13401437 -0.30631608 2.9712214 0.626561 2.2706275 -1.5919874 0.699806 2.1750267 -1.3146347 -1.117639 -0.096947476 2.2868714 -0.4256004 -2.590287 -2.4627633 -3.825091 -0.10318908 -0.97377706 -1.8902714 1.3401438 3.1887574 -1.0579053 0.3565635 -3.6664288 0.5581862 1.3453307 0.43588135 2.1443424 0.4664694 1.5779736 2.552584 3.53046 -1.2600248 -2.3317637 -1.5934626 -0.08229771 -3.3922405 3.4885335 4.2078867 0.6529731 1.4682767 3.981007 -1.590607 -3.1347232 1.5337197 2.5594075 0.7011112 1.3468949 -0.14491318 7.3579698 0.1429011 -0.620578 -0.04143194 -0.52339625 4.3395596 5.033154 -6.1232457 -0.7409531 3.3986602 -0.521672 1.1447707 0.5418399 0.35969502 -4.030381 -1.3144147 -0.025210604 1.076279 4.814183 2.6387072 4.515622 -0.31682673 -6.854713 2.0158625 -1.0640638 -3.5679333 1.7123139 -4.1877046 3.449275 3.2013743 -3.7382689 2.405625 0.5964985 2.26487 0.9582955 0.78332114 0.28481373 -0.86220896 4.5722904 3.6725538 -1.3351799 -5.1608195 3.555528 -0.48422998 -3.1869802 1.4513581 1.65642 0.10039736 -3.462343 1.8545055 1.0940273 3.1128304 3.7464664 5.529884 0.64646846 -0.33870667 -3.7206647 0.93181694 2.2659662 2.7087922 0.72594005 -1.3269715 -5.456249 -1.0336832 1.7287574 4.083891 -0.8684846 -2.5340836 2.2572222 1.471565 2.274827 2.4993641 -0.66001976 0.07735929 1.0780579 -2.1115735 3.378001 -1.6717014 -4.6767178 -2.7298648 3.3662882 0.52045643 0.28657502 2.9070408 -3.7468433 2.7821612 -6.62509 0.3735711 0.4020211 1.6834233 -3.389962 1.1918635 0.20716691 1.6201108 -3.6207755 -2.3489466 1.5336345 0.3799641 4.454718 -1.6945575 -0.93802667 0.19695668 2.0807555 -0.13339028 -0.9907507 -1.2169586 1.808778 -2.6425393 0.5999901 1.4818372 -1.9027979 0.9649675 4.3446293 1.0601798 -1.6909661 1.3001735 -0.68874943 0.088747144 3.7678516 -2.4320781 -0.54012954 -2.9925203 1.6804782 -4.4206023 0.47552535 -1.5896312 -0.024498165 1.292182 0.04009801 -1.0270126 2.9949946 -2.8165925 -2.4498537 1.4416115 4.6608305 4.238682 1.540206 1.5611892 0.45959565 -1.7495092 -1.7726487 -1.2506903 -2.708083 0.75340706 -0.6222832 -2.7191725 2.7216654 -0.028926551 0.9787725 -0.2507724 1.8411956 0.480116 7.078345 0.9695209 2.2568684 -0.99512315 0.30604208 -3.140182 1.1007572 0.005891785 4.461875 2.233718	2-oxopimelate(2-) is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxopimelic acid; major structure at pH 7.3. It derives from a pimelate(2-). It is a conjugate base of a 2-oxopimelic acid.
522597	0.099436745 0.45608747 -0.09642023 -0.48064697 -0.07422289 -1.5661364 0.39485845 1.3392677 -0.8243015 1.0470178 0.35091197 -1.2077122 0.43576568 -1.4365715 -0.8131659 -1.0654416 0.27620775 -0.4833115 -1.7715598 1.6397533 -1.2471722 -1.243714 -2.0896568 -1.8357418 -0.61162806 0.8318082 0.12243438 0.8076845 -0.36644393 -1.650805 -0.31906638 -0.7070268 0.5640403 2.0016496 1.018568 0.38241 -0.45842907 1.5175252 0.53897846 1.6540864 -0.6750242 0.24998105 -0.06646168 0.36816582 -2.1133378 0.33947045 -0.07186228 0.68025625 -1.2533678 0.7155789 0.56143886 -0.13278499 -0.06558586 1.0725046 0.35874695 0.011384502 0.9040804 -0.5474887 -0.08483688 -1.1358501 -0.54412353 -0.19522044 1.9074221 1.3173735 -1.9259775 1.2503796 0.21759146 0.31216675 -0.18655476 0.52983516 0.30017662 1.6686273 -2.2083728 -0.359052 -0.7161329 -0.08803204 -1.0845184 -0.081436515 0.34581664 1.5703954 -1.1394571 -0.6604779 -0.8234737 1.9147224 0.9713235 -0.70524037 0.09221615 0.74730766 1.0041482 0.38045505 -0.9481052 0.7699815 -1.1327883 1.3498641 -0.92660135 -0.0016480237 0.70494205 -1.3262625 -0.30309615 0.4305899 1.0969061 0.80164236 -0.29798323 -0.22663978 -0.34202653 -0.6858262 0.7246252 -0.08916199 -0.12094265 1.4488045 -0.07688236 -0.05710067 -1.4261202 0.24548209 0.397628 -0.5336756 0.9704145 0.5815687 0.29639575 1.2530396 0.2653633 -0.10732661 -1.4087362 0.2761049 -0.4381451 -1.2731863 1.9851347 1.2430115 0.476315 0.8168527 2.0985878 -0.5304884 -1.3702041 1.6911131 1.3942842 -0.33293128 0.08031796 0.113631114 2.959936 0.6510234 -0.30961263 0.2051242 0.7843432 1.153845 1.7058351 -1.7724154 -1.7680188 2.5232008 -1.6859214 0.84648025 0.6639364 0.42802858 -0.5020383 0.101428285 -0.5715089 0.3758155 2.057032 0.8070693 1.1701192 -0.79367906 -1.3656263 -0.5473865 -1.1662753 -0.63007534 0.37391585 -1.9619632 2.406786 1.0883216 -0.81705856 0.20918652 -0.15624559 -0.044898517 1.039008 0.043770023 0.4777773 -0.4986428 2.2151937 1.3746463 -1.3239354 -1.6464535 1.1033287 -0.6479358 -0.36495835 0.092721865 1.8921181 0.8840071 -0.7015176 0.08991158 0.026052501 0.48480213 2.9386985 1.1564088 0.27600923 -0.6862816 -1.0142184 0.64832515 1.177929 1.0141995 0.83699733 -0.33178693 -1.2292354 -1.1118158 1.5106926 1.5619856 -0.20670712 -0.64602995 0.43290323 0.5779188 0.2618286 1.3664196 0.11253043 0.59026736 0.2994677 -0.22914952 1.695591 0.6992325 -1.5645705 0.0026546717 0.7019847 0.49320054 0.6566713 0.71592784 -1.0482975 0.83372766 -2.7187037 -0.2240751 -1.2176262 0.1283017 -1.0006254 0.6798205 -0.105822206 0.824574 -1.9011638 -0.3652531 0.61956567 1.331962 1.1763985 0.119665086 -0.35611176 0.08681201 0.93211895 -0.068446755 -0.4406093 0.31286824 -0.17165355 -1.4080839 0.34996933 0.00445839 -1.0884005 0.13582905 1.4873093 0.5743258 0.5161294 1.024339 -0.100649945 0.6856247 0.48204988 -2.0274038 0.45383132 -0.7100134 -0.35442072 -1.1754807 -0.28177094 -0.32907897 1.0550328 -0.29505107 1.7203169 0.6678698 1.0099728 -0.54328173 -1.2671357 1.1909727 1.745978 0.45949945 1.0972394 -0.51024747 -0.25913578 -0.10506855 -0.82483685 0.034984946 -0.119273975 -0.74023515 -0.555046 -0.7873281 1.115246 -1.2865961 0.20447287 0.67431587 -0.014706023 -0.8312893 2.5298486 -1.1094556 1.019316 -0.7261407 -0.01819235 -2.13262 0.026942946 0.1616406 0.86959 1.0911366	Thioglycine is a monothiocarboxylic acid that is the thiolacid analogue of glycine. The parent of the class of thioglycines. It is an organosulfur compound and a member of thioglycines. It derives from an ethanethioic S-acid.
369976	3.1388578 3.5408561 -0.031717174 -4.7129035 -4.2844887 -5.0732718 -4.49151 0.025325362 1.9299276 4.9672723 7.1132984 -2.126864 0.058155183 3.3629627 1.7815078 -2.8097346 7.379686 -1.4152968 -12.126301 3.975167 -1.5808475 -10.623814 -7.38191 -2.5933268 -7.4764647 0.75987303 1.6144904 12.223846 -0.096003704 -6.7177167 2.051811 -2.710504 0.11724713 6.096613 9.941098 1.195884 -0.32640287 7.2055182 0.5442385 -0.59416556 -3.0075848 3.932807 4.321644 -4.8322725 -2.0306246 -4.300967 -0.029356524 -0.9186204 -2.070559 6.5126595 7.051171 -4.6712084 6.059517 3.000665 5.8634653 5.5611415 -2.7349205 3.4222913 -3.4734516 -1.7589929 5.9454865 -5.908798 0.35450447 13.107406 -5.5059686 0.3008766 5.316211 2.2349086 4.8138776 -1.2069327 -3.390111 2.0799878 -8.501345 1.1715813 0.99057305 -0.10421273 -6.1979628 8.198739 2.4878633 5.2679467 -6.544291 -2.3907602 0.07140234 6.4523263 3.3041058 -5.6773076 2.378098 -2.072417 9.299946 -1.5787075 0.5875578 1.1333873 -0.3485335 3.8972673 -3.2643068 2.1320093 3.375928 1.1723061 -0.67823994 -4.1320796 4.3109193 -5.321001 -7.1452727 -1.9584974 3.2396717 4.123693 -1.4386061 -8.314771 -2.397823 7.8945417 -4.121435 0.64419043 -2.8243542 -0.75748634 6.1002316 -3.7418442 -0.8851283 3.7528005 4.8517714 6.849853 3.1424456 0.46165344 -0.74847966 -1.1932161 6.796353 -14.214706 11.937776 4.7230206 -3.3490496 8.921227 4.0101566 1.4201385 -10.985909 11.73152 11.404656 2.4970021 1.942654 2.5890434 12.24492 7.7304153 -1.7050277 -1.646573 -1.8141038 3.0939837 4.737199 -11.934795 -3.926318 6.3875375 -7.4228244 -1.4362141 -2.3787518 1.5503646 -7.097012 3.617578 3.6624477 0.66479826 7.67585 5.974806 10.433905 -5.842224 -12.608661 -0.25117838 -4.7862196 -5.3655477 -2.5176356 -2.2687967 13.591094 8.480003 -11.560267 -0.980813 3.5907614 7.5897903 2.0485554 2.3127732 -4.5478888 -3.8013785 5.8888345 8.577971 -3.989482 -2.2959187 -1.8741187 2.5204968 -8.185195 1.584108 4.239987 1.527727 -4.8249035 2.1148996 2.1758256 0.92478603 5.4454775 4.420181 2.565301 -1.9367833 4.0569587 0.021209419 7.672044 -0.24068609 2.717356 3.7949338 -0.7604833 0.25227064 3.1686435 9.993105 1.9529309 0.27350742 5.8936872 0.7022186 1.587809 4.7288556 -0.5808253 -2.0773425 -1.5188751 -8.507711 2.292266 3.2035387 -0.9965429 -1.8438281 1.9912095 2.4200356 3.241376 -1.2409303 -5.510968 3.3954763 -4.1568055 -2.0728877 -2.9500399 2.4267535 1.217817 4.3707423 2.2649403 1.6605705 -0.5366114 -2.3270555 2.0548818 3.7424645 4.414714 -0.80867326 -7.075293 -5.564197 -0.29817003 2.2853887 -3.906313 0.088701785 -1.9758587 -3.2198792 0.4780203 0.1654588 -6.36314 -3.4484727 3.546241 0.7157417 -0.64652175 1.3563844 0.119564906 3.590327 3.1155136 -3.7208803 0.096093714 -0.091652565 -5.487271 -3.4081452 -1.9116278 0.21331108 -0.14630651 -2.2169013 0.39495564 1.8853351 5.7352757 -1.7668595 -1.2093157 -2.8384416 1.8385947 5.149072 8.31511 -1.2654215 -1.9123954 1.215701 -1.3598108 0.0032148361 -9.902612 -0.1888087 -2.9681063 3.5605679 2.6158774 -4.295492 -4.570274 -1.4193476 7.043963 1.7353563 7.606747 -2.295445 11.714277 0.10963254 -2.0507586 -11.620489 1.1193032 -0.44381756 3.2820432 5.9723077	O-(chloroacetylcarbamoyl)fumagillol is a carbamate ester that is fumagillol in which the hydroxy group has been converted to the corresponding N-(chloroacetyl)carbamate derivative. It has a role as a methionine aminopeptidase 2 inhibitor, a retinoic acid receptor alpha antagonist, an angiogenesis inhibitor, an antineoplastic agent and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is a carbamate ester, a sesquiterpenoid, an organochlorine compound, a semisynthetic derivative and a spiro-epoxide. It derives from a fumagillol.
121225549	3.9422088 8.461908 1.6971161 -4.645371 -1.9761741 -7.0426445 -5.210788 3.0462704 -6.432338 6.9214005 8.316641 -5.623273 2.189301 2.5175128 1.4366735 -4.231704 3.9248564 3.9481516 -12.486928 3.5395448 -3.9931333 -5.109682 -2.9778316 -9.3795185 -6.2515054 7.190084 3.5006096 11.515916 -3.7586076 -6.7225685 -0.5454352 -5.9425693 -2.444102 6.27868 13.146597 5.1565933 -1.0105227 8.68431 -2.0498686 4.4929147 -0.2485553 -6.1718254 0.27605638 -0.170827 -8.4755 1.6727113 -0.8930273 2.1344004 -1.973994 5.0819263 7.8485594 3.3613896 7.478873 5.32443 3.8378448 -4.7070136 -0.5736907 0.43887144 0.062280566 -4.1505485 0.7603706 -8.772628 -0.7993433 10.302607 2.4936614 -0.35875833 2.784111 -0.27263853 4.483437 -8.4276 3.5483356 0.49870718 -6.0513744 1.5829667 -1.5078596 2.1485019 -5.069567 7.5042944 1.9875709 1.215102 -5.263411 -0.9987112 2.5633743 7.691605 1.9373515 -2.006869 0.1636466 0.39071596 8.728865 -6.655817 2.272195 3.6748774 6.317565 -2.0804305 -2.3407474 0.56637454 -0.106430456 0.56656456 1.7557694 1.7581861 5.1093874 0.15181729 -6.237301 -2.1848197 -4.437076 5.389763 -0.95571333 0.9529115 3.663882 6.609857 -5.740682 0.9882348 -9.62634 -4.0397096 1.2090518 0.032828376 -5.665597 4.9380946 6.708729 8.790865 11.769252 1.4234368 -0.23248342 0.86349916 7.2480745 -16.930605 9.269763 11.511053 -5.4049845 8.051048 9.56034 -5.150922 -4.8509517 3.2790885 8.773457 -3.784262 3.6160772 0.827067 11.63901 3.2842772 -1.9336545 0.51735586 2.5462222 6.9453955 9.425527 -12.410084 -2.9170537 9.102723 -7.8569193 -0.71902525 -0.4705348 -1.415645 -10.488578 2.358308 -1.9141128 1.0461234 2.5510104 8.717093 12.865406 -3.3759687 -11.740447 5.5974207 -1.279369 -6.270349 7.1706295 -0.46477637 5.6085052 8.695448 -4.4110503 5.126146 0.040886134 8.669062 -0.20262286 1.453201 -2.087214 1.1720173 10.897654 4.493257 -4.8807435 -6.097377 0.31890318 2.7128103 -7.160104 0.48699313 6.1800623 2.2961066 -3.2808213 -2.8733046 5.111738 6.5923114 2.8851023 10.518085 -0.24306214 -1.4889381 1.5550773 5.541027 5.004039 3.507937 4.945084 1.7895511 -0.8140925 0.7931295 2.522159 2.1776469 3.929856 -4.6391907 0.3582654 -4.545463 2.615462 -1.5082791 -1.5512644 0.91507936 4.903596 -9.103338 2.571133 -1.8649888 -0.69782114 -5.4386377 5.219704 -3.8977346 -2.2436538 5.5110917 -3.8991024 5.307103 -14.034207 1.9342667 -7.73742 -0.16381885 -4.5883675 5.8764443 2.9535756 0.8873298 -0.20933771 -3.4838047 3.0894642 -1.81655 9.669989 -3.2986875 -7.350012 -6.3213034 -1.9564606 -2.3864474 1.1571132 -4.2667465 3.440305 3.8165329 -2.1920958 -1.6037637 -4.7917027 7.6356583 8.582796 1.5160435 -1.5031075 4.2303033 3.832002 -3.1641452 9.082918 -4.447618 -8.560346 -4.2262363 3.3816311 -4.8586593 -2.714199 -4.186136 2.5773277 2.5772839 6.5190024 -3.2448902 8.28021 -2.7288017 -4.4621353 -1.5118803 0.9640869 1.2609372 1.7591183 11.298227 0.08388701 -0.39180094 5.816671 -3.9938674 -6.400916 4.114614 -2.568528 1.1246564 7.4265437 4.353742 -1.4402854 -3.3740563 8.030625 6.3723807 5.594032 1.347161 6.5030427 -2.0581996 2.5783327 -3.6415858 2.4172776 1.0220897 2.3882089 2.3059196	(8S)-hepoxilin A3(1-) is a hepoxilin A3 anion that is the conjugate base of (8S)-hepoxilin A3, obtained by deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of an (8S)-hepoxilin A3.
45380417	-2.5576584 6.791651 -3.0487194 -4.736022 -0.27344647 -7.4940796 -11.292847 1.6074946 -3.893034 2.1640358 8.034994 -7.805134 2.7474377 10.814886 4.013932 -3.1394026 4.7256756 1.1683359 -12.483178 7.2299824 -4.0855713 -0.30593127 0.19118294 -9.604677 -2.9076004 -2.855641 -1.6447662 11.153575 -3.4641066 -5.6774797 -1.7308606 -1.3097281 4.132695 6.272459 1.2364327 6.0278926 3.83212 2.6798186 1.9045267 -0.93590236 -2.5518267 4.565437 1.4730647 -6.1811814 -3.4381697 -5.9770474 8.789195 -7.2289376 -0.45547783 3.1483798 9.403055 -0.8663595 5.144039 4.4143744 -0.9368614 -0.34738216 -4.266709 -7.614337 -7.4332952 -1.5527382 -2.2353446 -1.4157145 -2.676493 6.3550606 -1.8851871 2.552341 -0.5535722 0.8077822 0.35635448 5.605002 0.7612058 5.2336397 -3.9431806 1.2897422 -3.7044125 0.013988391 -8.472284 9.052789 8.1384945 10.668474 1.3906429 -4.5272956 1.7239337 1.6172788 -1.4779662 -1.9900678 0.025314063 -2.0874288 12.22862 -3.5177174 -4.6026554 -7.280981 3.1130397 2.5508144 1.0160378 2.2467947 1.0019035 -0.7653371 -5.844607 0.5863246 -0.39576536 -5.5292177 -7.715635 -4.9242015 2.8192587 2.4089084 2.322261 -7.8215656 0.20793027 5.7929688 -1.6000786 -5.642111 -9.36505 -4.629153 6.0690126 -3.5266743 4.2051935 3.477525 1.4884257 5.515335 2.9545195 -4.320208 -3.9838786 -0.36208373 8.948246 -9.360367 8.75718 5.8000207 0.3343905 3.1470113 8.120006 -1.6561764 -10.710293 6.562719 8.37628 4.896513 -2.9076626 -3.4310517 4.3042207 6.6211023 -2.5670483 0.10903491 -2.6486113 2.49959 11.486999 -12.258839 -3.6635144 4.036163 -8.708176 2.5076754 9.760156 -5.574252 -13.539569 3.3074486 -1.5291849 0.63570166 3.704596 3.1846032 3.5016077 -9.831579 -5.2527814 -0.8657153 -6.00691 -2.6131182 6.733333 -5.9744115 15.452627 7.4928226 -6.261199 -1.7309244 0.63539165 -0.1699363 9.067612 0.006244354 4.840564 -5.5142593 6.210455 0.69469994 -5.3400836 -0.62266517 9.8463 -0.1614446 -5.027688 -3.9315104 6.124765 -0.9120871 -11.459609 5.7060056 -2.2810366 1.4120893 9.546145 -2.076354 0.015330136 -4.62883 -4.142863 -2.717197 3.463078 -3.0928063 0.2451827 0.08047964 1.8071241 -9.124538 1.6935577 3.3329022 0.78262615 1.9978064 0.46942803 -2.0179963 8.880985 3.8846211 -2.98381 8.432873 4.483662 1.9480622 6.644845 3.433601 -4.236548 4.5821195 0.53081644 -1.4895957 5.6615214 -10.228341 -8.308547 -2.5799541 -10.977375 2.920538 8.326397 -5.0481486 1.6256078 -3.4881122 3.8286982 12.010418 1.6624165 -5.546821 -1.5646377 1.8259792 -0.9941752 -0.340375 -0.20777196 0.78582644 0.84833026 -5.7985263 -3.5167499 0.22302203 -3.147735 -4.2132382 6.0050187 0.3886181 -6.4566135 2.154771 1.6552637 5.794114 6.9664474 -3.478944 -5.503841 0.828457 4.161664 -4.653201 1.363667 -8.846402 -1.865325 -3.5952644 -8.581592 3.2045867 -6.661477 -1.5706958 -3.0679154 2.913347 0.36707777 4.4102836 1.9121237 -3.8814552 4.379196 10.483998 12.406662 -7.087449 2.7380104 5.7510014 -1.008322 -1.1397237 -11.42773 -6.2339005 -8.476053 8.188553 3.527964 -0.67379236 6.865041 -2.1083403 4.1961985 -2.3499665 3.423634 3.679196 7.6901207 -5.609947 4.9454694 -3.9454508 1.4121747 4.2597103 -0.15365218 6.821726	Pyraoxystrobin is an enoate ester that is the methyl ester of (2E)-2-[2-({[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)phenyl]-3-methoxyprop-2-enoic acid. A broad spectrum fungicide used to control a variety of diseases on rice, vegetables and teas. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an aromatic ether, a member of pyrazoles, a member of monochlorobenzenes, a methyl ester and a methoxyacrylate strobilurin antifungal agent.
11007064	13.421018 12.081234 -0.23349619 -11.533477 -6.9208326 -5.5407696 -16.457949 2.584137 -12.241229 14.655319 28.164722 -14.999716 11.244381 21.860659 10.138065 -11.217657 16.078009 -0.6576141 -17.980152 7.195904 -2.2029831 -11.917225 -8.842003 -10.78213 -12.66405 3.3545117 9.869734 28.991621 -5.5069895 -17.315527 -1.0864673 2.118699 -2.6800022 7.25596 21.706682 7.197612 7.11406 2.3254256 1.5384395 0.27308193 -0.33492327 0.6469971 11.29921 -9.066409 -0.95335186 6.626254 4.6475954 -7.2757735 -0.563498 -4.0683823 13.772718 -2.6767507 -0.20790312 4.5296564 -1.9898138 4.0254464 -6.6321573 4.589453 0.5771683 -3.4061453 8.024712 -2.2755518 -5.638692 12.561878 -3.6799955 4.907417 1.0556805 3.661995 3.6566527 -12.5010195 9.377013 -1.275705 -16.38812 -6.079242 -3.6606708 -5.1910233 -12.748039 18.489927 13.042102 11.887013 -3.6223536 -3.221942 -0.5869159 15.037893 0.24714747 -2.4384034 -8.764012 -11.109833 19.18462 -8.229525 -0.08450983 -4.49528 6.940648 3.0636752 -1.2719795 5.704378 1.0430948 0.8801272 -11.037247 2.5212846 6.658058 -16.735945 -9.914811 0.32643884 -1.4123019 9.433305 -3.7267208 -8.735254 4.310583 6.793964 -6.554937 6.553695 -14.944083 -15.275076 6.670161 -8.159666 -3.582752 6.3649015 6.2594137 21.275747 11.66881 -2.4278412 9.30649 -0.16881908 13.424232 -23.720984 16.297333 6.8767104 -2.8786912 12.79524 3.8448398 -2.6604638 -19.764502 4.0223503 14.207038 2.976145 0.1845521 -4.215212 20.877356 18.800045 -4.802262 4.025251 3.242137 7.9794307 9.266773 -26.062628 -14.530058 10.801566 -7.031505 -4.978924 -6.614267 -4.6424055 -18.625195 7.3939514 7.663468 -8.54083 -3.4124715 10.0445595 16.13276 -12.673098 -7.4693556 10.639478 -3.4719894 -8.203493 3.743301 3.2539017 7.3961 15.381928 -6.277397 -1.7099439 1.178664 15.363726 0.043494426 7.511396 -6.7958307 0.20270824 6.4830885 7.39816 -5.0855136 0.9686328 4.170655 -0.66993386 -16.556997 -6.2299013 2.395305 -2.3105345 -17.479876 4.662693 -6.4459553 -0.4449268 13.998349 11.439475 8.102606 -6.573998 8.621905 5.735768 14.616356 -8.637663 8.280434 5.8947983 10.432643 0.05743663 3.7421947 8.058312 -2.128496 0.5459699 6.9019375 -11.622674 11.363949 -1.838416 -1.896556 8.947843 7.2933464 -4.261315 10.372259 -4.0765452 3.637979 -6.5715346 1.7909781 2.1039257 7.7740617 2.2801886 -14.667777 -0.9827471 -7.6589856 1.9860479 1.1651671 -0.2814544 4.350836 4.99264 0.9102928 9.146539 5.679559 -10.1874895 0.9776793 -5.8086214 -3.7791748 -7.648037 -6.507474 -15.545679 -6.528909 -3.7628598 -6.8208327 -3.2711813 -5.6313543 7.5041976 -0.14047867 6.0028954 -8.0848675 5.1291103 2.9240103 9.220105 4.641973 -0.079610795 -0.33039427 -1.8236417 10.5077305 -1.4841256 -2.7603762 -12.704304 -4.6391172 -6.7328277 -16.123377 -0.21426994 -11.103327 6.6541147 10.243654 3.855562 7.644345 -0.72565615 -2.96963 -5.5680294 2.4695683 14.757791 -3.5409348 1.298236 0.8329116 13.558716 2.2817883 -5.7050405 -19.944002 8.225156 -5.9663916 3.0318496 3.9930847 -1.1722257 -3.5730433 1.4950551 10.105374 13.029989 5.1909065 5.9026136 6.9927664 4.3056917 -3.1110356 -12.031068 0.1833663 5.0579 3.3443217 7.101017	N-retinylidene-N-retinylethanolamine is a pyridinium ion obtained by formal condensation between two molecules of retinol and one the amino group of ethanolamine. A major constituent of retinal pigment epithelium lipofuscin It is a retinoid and a pyridinium ion.
11094624	3.7441115 3.21137 -1.0849428 -0.8079524 -2.0354178 1.2942548 -2.8788116 0.17359607 -2.4461777 1.0045193 1.7538233 -1.6602814 -1.1814076 3.2519755 -1.2296939 1.7956169 4.0831227 1.0866134 0.23588052 2.7304177 -2.8025794 2.1078274 -4.018593 -2.296254 -2.0641952 0.54044676 0.14235853 4.763557 -0.5676396 0.55401254 1.1131793 1.2097795 0.49461812 2.3981793 3.012786 -2.210752 0.83085555 -0.3723253 -0.35010165 -1.4396256 -2.7093844 -0.14284429 2.8747778 0.5220894 0.48731488 0.1332126 1.3428643 -2.241982 -1.2347195 -0.23729205 1.5593331 -0.76499635 -0.65331024 -1.2639303 -1.1220633 1.9791789 -0.019951835 1.4606112 -2.1500921 0.021172222 2.526558 -1.3411028 -1.2407435 3.3519578 0.06627145 0.27935264 -1.2260016 1.2485826 1.2066361 -1.5351033 -1.7708572 1.510165 0.027433932 -2.1819704 1.6821785 -1.6317009 0.85963696 5.3406997 2.6734295 1.7793646 -2.6794364 -2.561389 -0.032408297 3.5528657 2.8446927 -3.9037778 1.244548 -1.772212 6.3668094 -3.572326 0.66558045 -1.4504932 -1.9362682 1.02997 -3.1014173 4.0068235 -3.3247347 -1.0947129 -1.8787513 0.583094 0.71971124 -4.101026 -3.031238 -0.7639046 2.7877567 0.83594334 -1.6331068 -1.7328503 -2.4216352 3.3614845 -0.4237622 0.0078676455 1.3218634 1.1674558 4.6614723 -3.213068 -1.0529172 -0.112382494 3.3123214 1.8891609 -1.3491495 0.52706283 -2.8057752 -0.15966702 2.831117 -3.708155 3.9179902 1.9547058 0.9354277 3.0845153 0.9453184 0.13427868 -6.0911956 3.8598337 3.7874472 0.75319517 2.7198572 0.37331438 1.1215637 1.9627548 -0.025330067 -0.130645 2.0701663 2.948382 0.6794164 0.47754738 -2.6566179 4.801492 -0.015012693 1.5241058 -1.4905623 0.8755262 -0.89834255 -0.77459264 -0.8459043 -0.88465446 1.5332928 1.026573 2.0025165 -1.5292662 -2.2057307 -0.9999336 -5.262783 -1.1603595 -2.9998386 -3.7145407 4.4440703 1.7431551 -0.3507822 -1.156076 -2.9663165 -0.7019039 1.7081478 -1.4179771 0.10395083 0.5289861 -2.3345222 2.2231994 -1.6190531 1.7205621 1.1901634 0.8217908 -1.4236624 1.1582439 2.6725268 -1.5093216 1.3964655 0.18667045 -0.77878255 1.6736989 3.4323323 1.3634531 3.076198 -1.7890939 -2.321744 1.2472185 0.2898831 -1.1870416 0.55919826 1.5909909 3.860355 0.12055278 1.4741344 1.2788973 2.2130575 2.7441835 1.2171614 -0.35988784 -1.7410389 3.8828912 1.8800274 -1.0725636 -0.20319094 0.548517 3.5130072 -0.17900968 1.3329768 -4.201248 -2.4455423 1.8031527 4.572154 -2.9207854 -0.8773687 -3.588145 -0.72780657 -2.4366293 -1.2687204 -2.0304 -1.0121436 1.2290652 -2.3550231 -1.7660307 2.0748403 0.46117705 1.3876376 1.701386 -0.4453082 1.8288033 0.7780275 -1.4905231 -0.47941333 -4.130169 -3.5074406 0.72810817 -3.4826317 -0.65798724 1.1147567 1.659587 -2.1632698 -0.11053538 3.3548844 1.606431 3.198978 0.6186888 -1.5455909 3.0663598 2.279654 -3.7301445 -0.13784085 -2.5281396 -3.8650403 1.2095659 -2.4088159 1.0489441 -3.8122578 -1.907633 -1.5110261 -1.741 3.2505894 2.374343 -0.93838483 0.24862811 -1.6012157 1.4207358 3.3438365 -3.370895 -2.4818726 -2.3680956 -3.5663497 -2.751955 -3.8984942 -1.7027314 -3.0510192 0.59677655 0.6963282 -3.2952929 -1.9806954 -1.3101392 1.0799234 -0.08751522 -0.29592374 -2.0091972 3.8219416 -0.47854927 0.34464872 -3.1281912 0.6092795 -2.1151252 -1.3031689 1.6424123	1,5-diazabicyclo[4.3.0]nonane is an azabicycloalkane that consists of a hexahydropyrimidine ring fused with a cyclopentane ring at positions 2 and 3. It has a role as a metabolite.
135527764	0.8070054 5.9086018 -2.6426058 -1.9404049 -0.34427494 -1.8107103 -6.623713 2.5402703 -3.0408168 1.783473 5.7018867 -4.904782 0.854093 4.0197635 1.1145214 -0.17259228 1.1103892 1.368957 -6.1066265 3.5868158 -6.581409 -0.1258904 -2.7727556 -4.8761005 -3.4384599 0.029269934 -1.7091068 5.02327 -2.2479424 -2.8837948 -2.0774586 -0.6479894 3.4659626 3.0378408 0.87856513 2.2931633 1.8350538 0.99081326 1.8578985 -0.8003896 -3.4208474 -2.2044446 0.9653763 -0.93137795 -2.2381427 -0.3994111 6.1841297 -4.859737 -2.3800943 -0.44110346 4.0552998 -0.7806188 2.8775196 2.6173012 0.60473526 0.555207 -1.8863771 -2.4665325 -5.3940897 -0.19247234 0.80332375 -0.06262436 -0.037778314 2.644091 -0.4583948 2.1252246 0.46917772 1.7230263 0.07634647 1.0704805 -0.36453596 1.4552934 -0.7373238 -1.572444 -0.8295287 -1.0897238 -0.5155027 4.500614 6.7529635 3.7077563 -0.467602 -4.4558506 0.699792 2.5450978 0.4830671 -2.3342423 1.5446317 0.12727506 7.084356 -2.4570367 -0.55729353 -2.7529287 -0.935639 0.06600125 -2.331357 3.4971275 -0.608691 -2.334252 -3.590044 1.2383375 0.121288076 -1.6317797 -4.154742 -2.1852534 2.889723 -0.39611048 1.9083154 -2.116838 -0.40943712 4.273853 -3.2568896 -1.9562699 -2.3093407 -1.1913115 3.9456928 -2.4291728 -0.6871417 -0.060228154 2.447884 3.568896 1.150504 -2.4000068 -6.8296776 -2.4877949 5.3391237 -3.7434366 5.96625 4.7482123 2.0105512 2.2077928 2.543096 -3.1256993 -7.3246255 4.8608932 4.5484467 1.715079 2.2956958 -4.4642463 3.9362817 2.9589226 0.999982 -0.22090675 1.6827564 4.4759536 5.632233 -3.3890173 -2.8765798 6.622245 -4.02723 0.32436392 3.9697657 -1.7965889 -4.520659 -2.2502983 -0.856575 -0.7215624 4.187924 1.4543196 -0.16972923 -2.7461505 -1.3664778 -0.33445746 -7.748811 -0.4209574 1.3129609 -6.7298284 8.845378 3.0384758 -2.6055636 -2.1089993 -1.4738343 -1.6061193 5.0656867 -3.5389311 4.0539517 -2.1535783 2.854804 -0.0032707974 -2.529644 1.1436397 3.5667984 0.26461956 -2.2415297 -1.7758172 4.2324934 0.6390677 -4.0531654 3.7552202 -0.86980486 0.024221355 8.2857685 2.1852524 0.25941095 -2.8776448 -5.648455 -0.692253 0.7163538 -2.1160648 -0.056209996 -1.1644441 1.5611409 -6.1254773 3.3144684 2.329368 1.0049623 2.538232 0.7899312 -2.5059874 2.658013 3.7280915 -1.361223 5.0381384 3.5439837 3.3202798 5.704364 0.28835455 -0.39968562 0.3071402 -3.166193 1.5608375 4.8447256 -8.659769 -3.9280794 -3.5175223 -4.7740684 -1.0570774 5.8060074 -7.4824624 0.59426224 -3.3284044 -1.2722629 4.109934 2.7194865 -0.40413794 0.98433936 1.8716565 -1.4468181 2.6568317 2.2186923 1.8641715 2.272412 -8.506447 -4.5576153 1.6539601 -1.4522678 -2.0090897 5.8989873 1.5074265 -4.6843433 1.7277163 2.9013314 4.282976 6.5923505 -1.2736095 -5.5056405 0.048535988 3.6869507 -5.408703 0.7103518 -6.149453 -0.6024586 -0.6865033 -3.9019544 3.0487978 -5.4790797 -2.4323533 -2.3433502 0.68567234 3.4234002 3.8157196 0.25919744 0.13269131 1.2909362 5.805199 8.836207 -6.430176 2.453682 1.6425675 -1.6817437 -1.4238265 -5.7657065 -5.043292 -4.6456237 3.4234266 4.366164 -2.830111 0.7200553 -0.7694799 1.5119829 -1.0779624 2.936731 0.23860334 3.896924 -4.145732 4.366285 -0.86338395 1.3426168 1.48004 -0.107492894 0.660885	Imidacloprid is an imidazolidine that is N-nitroimidazolidin-2-imine bearing a (6-chloro-3-pyridinyl)methyl substituent at position 1. It has a role as a nicotinic acetylcholine receptor agonist, a neonicotinoid insectide, a xenobiotic, an environmental contaminant and a genotoxin. It is a member of imidazolidines and a monochloropyridine. It derives from a 2-chloropyridine.
77237	0.41112372 2.1507792 0.91012543 -4.075468 0.5392045 -2.9198673 -0.6703266 3.340629 -2.5842493 2.1686606 1.8186636 -5.0097704 -0.33758056 -1.5571299 -0.9972889 -2.7650888 -0.26668102 2.2399745 -5.037094 0.50181246 -2.9931595 -2.6380644 -0.76852417 -7.562638 -1.1275798 4.279243 0.6417791 4.4078608 -3.2149115 -3.447143 0.0071692765 -2.6215522 0.38962245 3.8253407 3.5073316 3.4677198 -3.0675385 8.262573 -1.1220677 4.4999757 -2.280527 -4.0592136 0.15476725 -0.7809584 -5.9577117 0.5043907 -1.2739363 2.2972822 -0.41561878 4.2771945 3.0469246 1.9354602 3.0263865 3.4793017 2.1782131 -3.4134154 0.8491443 -0.60529315 0.7685234 -2.0857735 -0.98693824 -5.7214575 1.1833543 6.3122888 2.1584454 -0.060408115 -0.15695125 -0.47692573 1.5245638 -1.2792827 0.5359652 -0.1671504 -2.2325642 2.9902208 -1.3470371 -1.0637546 -0.5881984 3.4572015 0.5196008 0.49526605 -3.4592571 -2.2878492 -0.25147778 3.2426894 1.5424783 -0.17389132 1.1587563 2.3197176 6.0709 -2.9262245 0.729958 3.5699754 3.128114 -0.107794166 0.5791345 -0.8963883 0.5935321 -0.411282 1.8519361 3.6591363 2.6623414 2.2721808 -3.5545542 -0.9585272 -4.5646033 2.8861463 0.48396444 1.6322681 2.272557 4.51372 -2.5733876 3.2026005 -4.12848 -1.472005 0.82262146 -1.3680924 -0.1345756 2.3901591 2.1337466 5.8569217 5.614465 2.570518 -4.789434 -0.46047226 1.366858 -6.7425385 3.8653593 5.280902 -0.10159748 2.7191787 5.7527456 -3.6201022 -2.5120602 2.0208812 4.0897565 -0.7559871 2.5626473 1.5430655 9.034109 -0.007295653 -4.40555 1.1431437 0.61016786 3.373214 6.570657 -8.467463 -4.0266533 6.2645636 -4.630756 1.733658 2.6481988 -0.6819428 -4.123965 1.6476349 -2.84385 2.6519198 4.666355 5.941149 8.667477 -0.2712538 -6.5611367 0.9019034 -3.328431 -4.01005 3.7037694 0.02456081 4.7940035 5.0878196 -2.6916869 4.059194 2.4217474 4.110425 0.2974296 0.2753791 -1.5387403 -0.49959403 7.9075456 3.4984617 -6.772918 -6.8219438 0.831588 -0.52811813 -3.5639257 1.2695057 4.135608 2.6548703 -1.2019463 0.34775522 2.5291944 4.601287 2.7905898 6.793255 -1.3815708 0.15746209 -1.0738477 1.6492102 1.2863421 4.0375295 3.0701852 0.44833946 -4.6877317 -0.6130802 2.3157685 3.5821664 0.52637726 -4.628719 0.6790695 0.30886298 0.3361208 0.91848207 -1.4989616 0.3404664 2.3412511 -5.5643473 1.380334 -1.3983725 -5.103783 -1.0663549 5.398306 -2.2112105 -2.046282 3.4072647 -3.5162842 3.8104327 -9.584067 0.71849424 -2.595774 1.8010273 -3.4465013 3.5896778 -0.16242233 0.7993175 -3.642091 -2.040755 -0.34969226 0.43381223 6.1636252 0.74986863 -2.768206 0.76463664 -0.47377905 -2.1162543 0.8173121 -1.0165693 2.347679 0.913215 1.5780025 -1.4135381 -2.6879134 3.2672274 4.434203 -0.6691503 -1.2972084 1.382324 0.9210961 -1.993408 3.8989623 -4.686093 -4.158258 -2.8421512 0.34759274 -4.414914 -0.23670931 -1.8442891 2.4086716 -0.08545613 1.6516765 -3.9028652 4.082435 -2.2691941 -3.4588854 -1.0907784 1.9105067 2.055876 1.290818 6.4411116 -2.6040888 -2.932348 2.4956124 -2.525049 -3.6520221 -0.45654392 -0.5939975 -2.4770544 4.8786745 0.5522004 0.56289244 0.01726194 4.363334 3.13836 4.978946 0.41308832 3.5895407 -0.11365132 1.5593934 -4.812746 3.1470351 -0.55940145 4.0092573 3.680662	11-hydroxyundecanoic acid is an omega-hydroxy fatty acid that is undecanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from an undecanoic acid.
6921588	-0.27180764 1.8637708 2.009394 -2.8860803 -1.0357838 -4.0868773 -1.6078615 3.8846498 -0.6912759 1.5776565 1.6854362 -2.9845934 1.9526652 2.1964433 -0.09867942 -3.6112962 0.98674965 1.6652653 -4.5792527 1.6775783 -5.3666825 -4.2039003 -3.5505705 -6.686416 -0.32693726 2.683586 1.9136419 4.805279 -2.6239378 -3.464829 -3.5363462 -4.8803473 2.248486 2.5377276 2.2332733 2.4521368 0.7561314 5.0632005 -0.712693 4.832167 -2.1509175 -4.4906983 0.9428493 -2.083652 -3.821419 1.3113838 2.0733545 0.13363722 -1.6245003 2.468773 4.4294415 -0.0618594 4.9494977 4.977877 1.7610195 -1.7847247 0.9692064 -4.459547 -2.843885 -0.124682195 -0.93376154 -1.7759084 -0.21309921 2.102029 -0.5856226 0.975984 -0.47435898 -0.2024549 2.6674938 -0.69936705 1.6856227 2.8815715 -3.5110316 -2.6202486 -3.2605798 -0.6942714 -3.4210317 0.9794227 1.7961513 4.6838927 -0.036447927 -4.0524607 0.16051757 1.1077206 -0.08925432 0.01765567 1.7408649 3.6655157 0.49217075 0.31057024 -1.6556877 3.873291 0.17034715 -0.22614355 -2.6286097 1.4054049 0.477747 0.12592486 -2.5493915 -1.5522898 1.3086957 -1.5964648 -5.1233788 -3.9485593 -1.2551441 -0.526749 2.955705 -3.6505938 1.3828508 1.8109608 -0.5516107 -2.3569894 -4.9203687 -0.40565357 2.9252007 -2.1838057 4.9293966 -1.5089409 2.252463 4.7031245 5.781559 -1.6947154 -4.5483704 -1.5279715 1.51728 -5.3244543 4.235101 2.9431984 1.5767192 2.7968562 6.5400915 -2.015101 -4.4262033 1.753499 5.559583 1.5979551 1.2876363 -2.2312717 8.933753 4.054079 -2.872666 -0.09041683 0.4310726 5.527383 5.7145176 -5.7263765 0.49067748 2.8323746 -4.1924953 3.1005704 2.5524218 1.4970194 -9.603002 -2.504709 -1.0974773 -0.25508973 6.812462 2.3517537 4.324315 -2.5823503 -6.102136 3.3440003 -1.512222 -5.558467 3.2481556 -6.256347 3.042412 2.869189 -2.5332537 3.066038 -0.7577414 1.8241059 2.8157315 -0.89459324 1.3270193 -1.6960446 3.6479244 2.305796 -0.14638358 -4.292723 7.0359435 -0.9634991 -2.018319 -0.7745017 4.2945232 -2.5229933 -3.7721384 3.3300877 1.1273527 2.804915 6.9106708 6.3097687 -1.3997681 0.119256616 -6.0303855 1.8162155 0.7337996 1.2814411 0.14377297 -2.2819393 -4.277914 -4.3260083 3.417546 3.050263 -2.3955736 -0.62864673 1.7437117 0.6792534 3.0705361 3.5208 -1.8394809 3.000168 1.747252 -2.3643985 3.7736833 -2.1451762 -4.0390587 -1.2199187 1.869263 -0.51429343 0.61730564 0.041823037 -3.7201326 3.0205977 -7.626473 -1.0310881 2.0071526 -1.7937502 -1.7267394 -2.1861968 -1.0329052 1.9515362 -1.7236762 -2.397359 1.8061008 -0.6232917 4.929159 -1.5784266 1.3744557 2.6089299 4.052536 -1.9280431 -2.883191 -2.1802876 2.576317 -2.947956 0.6503091 3.0028863 -1.7868257 2.0160565 4.6330733 2.4239385 -1.1659558 1.3657068 -2.5331118 -0.5397252 4.7866716 -6.750212 0.83799744 -4.415077 2.2626643 -4.284718 -0.31909797 0.26539847 -2.3676214 2.0821013 1.0567842 -0.020570308 3.1414623 -0.13074285 -1.5727296 1.9733219 5.1905212 6.924274 4.849166 -1.2157583 3.1141293 0.58789456 -3.3659334 -2.3145127 -3.0291803 -2.5832863 -5.0248713 -1.180481 4.7731376 -3.0505931 2.1437283 -0.11226009 4.4660473 -1.9541907 7.310943 1.8956244 3.643745 -2.5152514 0.15450129 -2.6794403 0.24651812 0.10526088 4.6648006 2.595165	Porphobilinogen(1-) is conjugate base of porphobilinogen arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a porphobilinogen.
86289794	2.124038 4.072591 1.3210902 -6.5970993 1.700575 -8.613986 -1.6403066 5.552763 -0.782383 4.100362 2.8935595 -7.8840194 -2.6741781 0.0717943 -0.433106 -2.534464 1.0060623 3.1393092 -15.50818 2.7520285 -6.756597 -9.094192 -3.2595487 -13.744546 -5.218268 8.40043 0.51520926 10.399603 -4.710902 -5.6743355 1.3497176 -4.3237686 0.94468915 7.9805517 11.23439 5.6071715 -6.658546 16.95982 -3.3033903 6.185603 -6.933156 -6.7255864 0.543921 -0.82836866 -9.506071 -1.1411277 -2.4677668 3.7384553 -0.31385505 11.760033 7.672597 1.147122 8.077987 4.299934 8.14581 -5.784213 0.022929568 1.851171 0.5200839 -2.5361388 -0.9691551 -11.361439 0.6769318 14.1266775 3.9941552 -1.1493781 -0.14564666 0.6874741 3.077178 -5.178033 -0.12873098 0.08268731 -7.138118 7.793733 -1.0106983 -2.3347003 -5.700624 9.004193 1.0254099 2.735437 -10.602706 -4.80101 0.048153758 6.886073 3.953958 -2.232324 4.7075267 2.8696558 13.233022 -6.865246 1.5067471 6.669152 5.7191916 -0.59160495 -0.25629893 -2.6061797 2.9802024 -1.2362428 5.0991826 5.299338 7.627926 3.483475 -7.837073 -1.7285568 -4.1272073 7.4562607 -0.092773184 0.50526464 3.2266424 10.835115 -6.889746 7.2084613 -4.9607882 -1.4014854 6.162771 -4.7293186 -1.3960242 4.89985 8.042506 10.577896 12.2543745 4.874848 -10.774738 -2.2167022 4.8579507 -19.570726 10.614494 10.519937 -3.590537 7.032354 9.923042 -6.288719 -8.190058 8.11548 12.033713 -0.4906494 6.8618245 2.9067855 16.089151 3.70852 -9.018347 1.6070018 0.51206464 5.8444953 15.480613 -15.057079 -8.712198 15.906638 -11.595571 2.4641397 6.255369 1.3449612 -8.072739 2.906083 -6.2661996 5.8842444 11.785196 12.687761 18.654072 -2.3202667 -15.296671 1.913698 -8.286343 -6.4701886 7.0257735 0.594205 13.421642 12.255898 -7.5582666 6.338548 6.6267505 10.647585 0.53384215 -0.1786851 -3.1206517 -1.1439319 16.599316 8.181073 -12.680623 -11.75999 -0.92884076 1.2006665 -8.27116 1.7362343 7.5204654 3.7693005 -2.1321986 -2.2956386 5.3877015 8.478455 5.5637007 13.56015 -2.0243938 -0.0167201 -0.7179883 3.8691435 1.1828735 7.361318 6.5177317 2.5674171 -7.3323298 -0.5806763 5.5081906 8.112259 3.2146251 -8.487639 -0.06535168 0.10501003 -0.92306626 2.8373885 -2.396663 -1.5879481 1.5835087 -11.001094 -0.047973692 1.4878348 -7.1870065 -2.0232108 8.193149 -5.0856347 -3.670677 4.8413014 -5.405859 6.904924 -18.02298 -1.0457771 -7.7177954 1.6599867 -4.6581926 7.5597467 0.21523225 1.9535427 -4.561245 -3.2993867 -1.4446026 1.2328196 14.319986 1.1651732 -7.690047 -1.2037427 -2.14287 -4.0739937 1.7051917 -1.5785121 5.6439004 3.18394 3.4970436 -3.9556167 -4.2067413 4.326112 7.4264135 -0.48528707 -3.312196 3.895181 2.7457578 -0.029097259 6.5930967 -12.084044 -8.44152 -3.1963103 -2.452037 -6.9582 -0.44562095 -4.1396194 5.1351814 -2.222534 2.7190065 -6.89462 9.23144 -3.3028278 -6.1230955 -2.74539 2.69934 1.7505518 4.8091526 13.525691 -4.9462204 -7.317395 6.559652 -2.9898772 -5.2108493 -3.293041 -0.9939892 -3.2339168 8.919153 -0.96054894 -1.1979697 -1.7119433 10.057804 5.7634583 7.7157097 -1.2190372 11.113249 -0.1477366 3.7574406 -11.707038 5.5595355 -2.2308636 6.64553 7.0296044	Oscr#34 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 19-hydroxynonadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 19-hydroxynonadecanoic acid. It is a conjugate acid of an oscr#34(1-).
5460817	-1.1988397 2.7502525 -2.2048388 -1.9147139 -0.46316326 -3.585985 -1.4176651 2.3508024 -3.4010196 1.2438482 2.9244475 -5.0991993 1.5879699 1.8751959 0.6492473 -1.7488472 -0.45709333 0.1053372 -5.424569 3.0358179 -4.530684 -2.014224 -1.5037166 -4.3073826 -0.33218658 1.0001109 -0.7606817 2.7086742 -2.031647 -3.540794 -0.95476127 -1.1763135 2.607728 1.8730065 0.49762923 2.0411701 0.5848274 1.1357374 1.558749 2.48944 -1.918994 0.6022091 1.0360856 -1.9112638 -3.252056 -0.7036479 3.0381763 -1.0618899 -2.3802495 1.8574278 3.3365276 0.9407443 0.09684908 2.2809703 0.42259836 -0.16905673 -1.1009228 -2.5101068 -1.5657374 -0.6817236 -1.7886263 -0.94521034 1.1934793 2.717925 -2.4434977 3.2669587 0.5957376 0.5482765 -0.48222935 1.6287285 0.5029732 2.7306044 -1.8154867 0.027342007 -1.7120793 -0.38530797 -1.5631269 2.3809555 1.677537 3.849832 -1.1842686 -2.1032064 1.0919632 1.1302428 0.5882565 -1.4353381 0.61043435 0.27904147 3.4555273 -1.0785604 -0.40541333 -2.878446 -0.6004957 0.78629893 0.04913435 0.95915693 0.77036643 -1.3371708 -4.3569813 0.19512178 0.67364 -0.5459577 -2.7059927 -2.2462034 1.7723316 -0.82002234 0.675318 -0.9285148 -0.17206217 1.3632799 -1.0370336 -2.2845106 -3.4416792 -1.0837255 1.2033587 -1.1003039 3.5437038 1.0373144 1.5034242 3.174071 -1.1670249 -0.23299794 -3.8392637 -0.24453849 2.5181074 -2.511882 2.6660116 4.845871 0.38708913 -0.6942029 5.0785336 0.6192006 -3.7679029 1.3580059 3.6475875 0.55056155 -1.5713276 -1.7026265 3.7514045 0.061916083 -0.60520416 1.1007168 0.9645481 3.081312 6.296625 -4.7769027 -1.9522381 2.2435818 -3.010395 1.5421493 4.3184147 -2.964193 -5.36537 0.98282576 -1.6213888 1.0377364 3.4377508 1.9844159 0.54100025 -2.9151871 -1.3828678 -0.2129135 -1.6797044 -2.1328025 2.3365197 -3.7532 6.982639 2.3198595 -1.3121186 -0.6937951 -1.0853747 0.08122924 2.7303863 -0.035634562 0.9295237 -1.9858081 5.41867 0.34071985 -4.3076377 -3.037325 4.777544 -1.3631755 -3.9530103 -0.777164 3.3270166 2.0830839 -3.7978618 0.78728324 0.6034089 0.6981175 5.001633 1.2825315 1.0044281 -2.8803587 -1.9823503 0.46042472 1.2741657 1.1410304 0.7245475 -1.7257369 -1.6659093 -4.4917173 0.7532014 0.81405675 0.69924396 0.08451803 1.2747545 -1.2371976 3.4000628 2.0045614 0.22861189 3.7000763 1.6564409 0.97797024 3.5659819 1.4227923 -3.6083877 1.737619 1.9174327 -0.5296856 0.847858 -3.4078822 -3.6718788 0.4067688 -6.3544154 1.2070501 0.9751901 -0.9202455 -1.6797473 0.53796387 0.9295681 5.8423915 -0.55178833 -2.1719224 -0.26730424 0.53769326 -0.3068295 0.45703822 0.96497184 -0.09185405 0.55040365 -2.7434301 -1.0912975 0.6333456 -1.0227757 -3.1528072 1.0375186 -0.874819 -3.793035 0.98307806 2.1275003 3.1594157 1.4008245 1.3749774 -2.6611173 0.5941621 3.0888658 -3.0988553 0.37460566 -2.4888992 -0.77650774 -2.3110454 -2.5076842 1.3771186 -2.0855815 -0.41394138 1.4225726 0.088671476 2.2370424 0.7788094 -1.2800448 0.22845474 0.74753696 3.568906 5.640442 -2.9418123 1.020272 2.4430594 -0.76902103 -1.3353729 -4.073315 -4.0784116 -2.0172646 3.6273901 3.844124 -2.360306 1.5786277 1.0330691 2.8705196 -0.12556532 3.529942 -0.8444286 3.229976 -2.3930984 0.2841583 -2.2244701 1.3415666 0.660666 1.1157923 1.9365934	L-tyrosinyl radical cation is a tyrosinyl radical cation. It derives from a L-tyrosine. It is a conjugate acid of a L-tyrosinyl radical. It is an enantiomer of a D-tyrosinyl radical cation.
86289883	-0.5890764 5.72273 -1.8219818 -7.2820044 1.8811054 -8.479477 -4.1157775 8.901148 -2.2023218 2.697106 5.2283697 -10.360109 0.65137804 3.9408216 1.0444564 -6.114554 4.437061 -0.18845451 -13.550946 4.028934 -8.036042 -9.315193 -3.3625329 -11.096676 0.210543 4.056282 2.475842 7.333047 -5.9806504 -8.927035 -1.6892289 -4.41251 4.893017 8.453224 2.895262 7.967142 -1.9250221 9.049156 0.922877 6.6826377 -2.8445055 -1.9509412 -0.42305017 -5.493755 -8.082034 0.3380744 3.6150324 0.8384524 -1.4327234 8.179104 6.159539 1.5411855 4.9748397 7.581683 2.9866648 -1.3636191 0.62918687 -4.380272 -1.4522103 -3.6148443 -0.8416874 -3.5337412 4.269051 4.4907527 -3.9134483 2.7865915 3.2281737 5.0031786 0.049694173 3.085177 2.67751 1.9290631 -6.984097 0.94453436 -4.1046176 -3.3052762 -6.019783 6.374291 6.571202 9.213008 -5.3792877 -8.075032 -1.0065013 5.798338 3.5078135 -2.1989214 -0.44003138 3.8480484 9.791409 -3.5603862 -1.8928347 -0.23764397 0.13913472 3.7053566 -0.7520042 0.70324796 2.10507 -1.2400539 -4.375181 3.0381064 0.30935666 -1.5471456 -7.4380794 -3.156456 0.7227967 0.048107363 0.95570534 -3.0295138 2.8733547 4.6527104 -8.729901 -1.0153745 -7.3506804 -0.60114425 5.590223 -4.5991693 3.067503 2.2414048 2.714571 10.889945 6.699608 -0.3364788 -8.478405 -3.315946 6.148295 -10.015001 10.77724 8.939474 -2.008781 6.5405865 11.334387 0.30779612 -7.259759 6.9476843 11.129366 0.08683594 -2.7187212 -1.2961947 13.160158 5.8250237 -2.5282052 -2.5978901 0.08188545 9.471691 12.72608 -11.5962 -3.5679984 8.005607 -10.68695 0.7272697 8.284037 -2.4865158 -10.979443 2.8958392 -5.3447156 1.0036981 10.932358 5.291705 8.292899 -7.932395 -9.083539 0.13175842 -6.101655 -8.262408 8.634073 -6.4149947 12.698689 8.028884 -6.04084 -0.22375566 -0.4146584 4.489792 5.942843 -0.22547819 0.5827684 -3.3807786 12.540843 5.862966 -9.742316 -7.9816856 8.442879 -2.978338 -7.8878613 -0.213359 7.6803966 4.236252 -5.5784464 2.5103178 3.555562 4.3825235 11.386615 6.396169 -0.05388087 -2.2461221 -6.289118 -0.02231209 2.0014417 2.7192125 0.57597744 -3.6914637 -6.4777093 -8.259365 3.2112408 6.179818 -2.7295585 -2.124954 2.8020344 0.11343838 6.3638563 4.22584 -2.2274802 5.878558 3.569898 -1.6886979 4.837051 2.6612291 -6.70806 1.3764855 2.3228633 -2.093216 0.014634758 -1.7599187 -8.880278 2.3093197 -12.998339 -0.32285872 2.9084752 -0.55535966 -2.4073389 -1.5505482 1.9279505 8.086801 -4.796498 -4.9092097 -0.78374314 2.2136657 5.6457367 0.44979513 0.3266148 0.30880475 3.6736524 -3.5287173 -3.331976 0.011110375 2.0256708 -4.1528764 4.532829 -1.2490622 -5.161377 3.235385 8.598698 4.0370374 1.9296349 1.6537695 -4.969845 -1.3105532 9.4466505 -6.9267764 0.5657108 -8.993286 2.4422755 -8.873463 -3.867764 3.993484 -1.569747 0.19167101 2.0310473 1.6508689 5.4981227 0.45124784 -0.9271222 0.59683245 5.686748 8.612992 10.682543 -1.5532779 0.030147143 2.1337588 -0.5152113 -2.0501502 -9.179919 -4.628442 -2.297866 4.063853 8.3485565 -3.2321703 3.2832668 1.9925425 7.489328 -1.2807328 10.562398 -1.4063224 8.098972 -3.031337 1.18748 -8.639053 4.3300405 1.0405333 3.4160378 4.5449767	Beta-Ala-Lys-N(epsilon)-AMCA is a dipeptide that is beta-alanyl-L-lysine in which the amino group at position 6 of the lysine has been acylated by formal condensation with (7-amino-4-methylcoumarin-3-yl)acetic acid. Being fluorescent, it can be used as a reporter molecule for studying the oligopeptide transport system in brain cell cultures. It has a role as a fluorescent probe. It is a dipeptide and a member of 7-aminocoumarins.
610016	-0.8151599 4.123642 -2.0063367 -3.3596282 -2.1642885 -6.739439 -3.7583532 1.3729467 0.4366001 0.71568066 3.6368327 -4.417589 0.7215214 3.999653 1.8757558 -0.74701416 4.0154185 0.5213829 -6.8002043 4.6397467 -1.3592296 -2.6701157 1.1916265 -5.52127 -0.4177757 -3.2989452 -0.625435 4.6121774 -1.9529423 -4.464568 0.03558767 -2.4007983 1.8385174 5.2462864 0.72904205 4.770688 0.22272295 3.5595603 1.8357211 2.7454872 -1.948176 4.291716 -0.1244371 -4.5127206 -0.55836785 -2.5974405 2.2379763 -0.8507105 -1.0699909 3.8927193 5.645125 -1.0213982 1.338012 4.360071 1.3861431 -0.8611241 -1.6545042 -4.1279902 -1.7548823 -0.7157703 -0.7366376 -1.8667511 -1.3680029 3.2178063 -2.639728 1.2271041 1.687731 1.784498 1.72722 2.7413797 0.67878795 2.6807399 -2.68252 0.82237154 -2.046006 -1.7695632 -7.21903 4.053847 4.5398383 6.95786 -1.1660211 -4.9657664 -0.33046234 2.135316 1.2257093 -2.3588753 -3.5428116 -0.34064096 4.8604126 -0.8476189 -1.7622681 -0.8909886 0.6231846 4.0235515 0.9161732 0.69481623 3.0415573 -1.6315812 -2.8604023 -1.9285241 -1.2570314 -3.335032 -4.164851 -3.2296774 2.1772408 0.36676216 -0.64224726 -6.769337 0.117770076 2.7913327 -0.575654 -2.7761557 -4.0986843 0.14994799 3.7819412 -0.4096622 2.707711 2.2241611 0.8939121 2.1063607 2.1031828 -1.8943467 -2.723496 -2.1294575 4.2050333 -4.2759614 5.6953993 2.5362706 0.18072113 1.6386039 3.6792722 1.1888204 -6.847612 4.759502 3.5322495 2.7385855 -1.8182765 -1.1697779 4.6361303 6.0990353 -1.9206041 -1.3640137 -3.7524507 -0.2858795 6.3324666 -6.3352966 -2.6510184 2.754351 -3.561922 2.588513 3.5604308 -1.2602471 -6.418485 2.5220752 0.4214062 1.0466776 4.0936694 0.6328086 3.4128969 -4.5977592 -4.516339 -1.4211078 -1.4103327 -1.2250941 3.445804 -4.348418 8.267116 4.5039053 -7.039178 -0.84211767 2.2985077 1.883369 3.7778525 1.1817292 1.7915326 -0.96248496 5.0144725 4.1658893 -2.2700944 -1.4871159 4.804538 -1.777229 -4.3799114 -0.013595581 2.1476533 -0.6644497 -6.5258 2.5986443 0.22956777 1.4551142 3.5575066 -0.57733136 1.70783 -1.7504624 -3.6923175 -1.981195 4.786825 0.3066582 0.025076509 -0.8703809 -3.6777585 -2.5337546 0.23412986 4.4822946 -0.72056776 1.3835611 3.3104484 0.8872938 4.4435554 4.428745 -1.8502136 2.7749298 0.852915 -1.3415282 4.1638308 0.927122 -3.7599118 0.70122087 3.16054 -1.043113 1.8756244 -0.9692961 -5.652136 1.2162967 -5.662228 0.4508533 2.4954958 1.4650793 0.17818111 -2.2793772 3.339397 7.171968 -2.581505 -2.5887256 -0.6463033 2.2752416 -0.13152556 -0.15838307 -1.1449971 0.2001815 0.3763589 -0.4642346 -1.8113185 1.5574144 -2.3553665 -4.5204277 3.2185972 1.5516741 -3.4319677 0.73899865 3.6117988 1.9968438 1.4361751 -2.4856908 -2.2510235 0.995105 1.5097971 -2.5232058 2.2977004 -3.8782246 -0.9700694 -2.8390074 -3.1341913 0.7841024 -3.2648685 -1.1388948 -0.47538626 0.5612737 1.2810198 0.26775783 1.3787165 -1.7535303 3.0666018 7.241736 5.311897 -3.347148 0.7571599 1.1918678 -0.84057313 0.12063649 -6.9534965 -2.6912432 -2.8651555 3.5648713 2.7529192 -2.1503477 4.1033716 -1.5169845 2.094226 -2.284586 4.2570815 0.02801377 5.378348 -3.246108 0.50714755 -4.1511517 1.4132674 -1.2876425 1.7050714 6.879534	3,4-bis(methoxycarbonyl)benzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by methoxycarbonyl groups at positions 3 and 4 respectively. It has a role as a metabolite. It is a benzoate ester and a member of benzoic acids.
25195427	5.825103 8.401787 -2.6227686 -6.3645053 1.8423717 -17.51584 -13.535347 13.392171 -8.805567 14.122262 26.704723 -20.918985 0.94827914 16.108286 12.916036 -17.563692 6.9404197 4.3536487 -23.309317 7.7221613 -12.894634 -12.015472 -6.5685678 -14.164021 -1.986723 1.9308355 5.5294027 18.247526 -16.740387 -16.042185 -6.7330422 -6.317616 -4.018825 12.764886 8.34949 13.696685 0.13137712 11.368803 -4.0318747 0.64088154 -3.5129719 -4.2328415 12.739696 -2.6759837 -10.174202 6.529581 12.202137 -6.434086 -7.1518307 2.6432972 12.999497 4.466101 11.663811 12.974674 -8.874018 2.6811242 -12.123992 -0.79636884 -2.9531705 -7.6320496 8.74573 -3.299776 -7.6518435 4.4531937 -5.73332 1.6776077 4.331295 2.5613678 0.64603275 -4.8393297 11.382381 -10.676914 -6.721296 -1.9240305 -5.338206 -9.015669 -10.842858 18.65809 18.43846 21.085953 6.7684584 -6.5247273 -5.1506443 14.468183 -1.8586633 -1.3141869 -12.356131 0.79581463 18.556458 -2.6574922 3.3000944 -1.4823145 -2.2533147 0.22788855 -0.43901175 7.9087734 8.843028 -2.6739302 -13.080183 10.42583 -7.8995204 -5.5404387 -14.515298 6.648238 -4.2181807 9.30888 -3.172892 -9.205218 7.327615 8.903394 -20.162098 4.9985895 -9.500182 -15.194431 8.672336 1.021449 -0.341415 4.1337395 -0.522408 30.395348 19.740953 -3.6468666 -5.461761 -4.8899584 16.323277 -21.464716 19.164816 6.2205133 3.1468506 12.80398 13.2667 -9.175176 -9.448277 5.2581596 12.774553 -0.40375242 8.041827 -6.1140165 15.291393 15.044355 -12.896773 2.357606 7.2787595 2.4046445 23.256052 -14.518269 -17.859503 15.14564 -5.688627 -5.0929723 10.096482 -14.647408 -10.367245 -2.020837 2.2519722 -4.782846 1.3708093 4.7145844 14.02501 -2.9081748 -3.5746236 6.540372 -11.150548 -1.5733556 12.138035 -3.3151646 14.401998 11.262531 -11.240553 -1.53119 9.507244 11.743678 6.10344 1.666151 -1.9217534 3.7342746 17.217508 10.369274 -11.127428 -3.24935 8.465228 9.936261 -16.555485 -7.6008134 5.397871 6.980267 -15.352806 9.147233 -0.115835175 3.9787538 19.503893 14.21696 4.4063883 0.98356944 -1.6044606 -2.4810884 13.947312 0.83052146 4.200278 -0.01913283 0.48906836 -17.372791 7.9679656 11.220089 1.6580213 3.5846903 4.595639 -8.94351 13.087466 5.8479214 -9.517283 12.131987 4.619556 -3.0831752 12.907239 -7.3243 -0.0038828403 -6.6231475 -2.0290794 -4.3646946 1.3880074 -3.49781 -19.246908 -1.0799434 -12.317691 -6.1057158 2.5318842 -0.4877022 8.396272 4.419266 4.163758 20.599634 3.9069703 -2.8483725 -0.01799278 -4.797568 4.0446343 -3.0667257 -8.488172 -13.146382 -1.7848638 -11.685635 -10.541641 -0.82939476 -6.051391 7.078471 15.342672 2.1020155 -10.923769 6.221269 7.859102 14.909242 9.85484 -2.494685 -10.449002 -5.752708 8.486051 -3.748677 -5.5926366 -17.525034 7.261214 -12.159593 -5.918401 4.721708 -7.282614 -2.1816564 8.335002 5.1982965 8.919961 5.607619 3.3253217 -9.028836 2.8726957 26.542652 13.835862 4.317172 3.6009989 12.061505 6.6739907 -8.526252 -20.412981 -3.5330956 -10.753232 9.002164 20.623512 -4.7608347 7.005294 1.7068349 19.701536 10.709735 19.86739 1.9029303 16.288755 -1.631577 2.6676793 -8.835913 -0.4902922 5.094842 15.87764 9.917631	NIR-3 dye is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-3(2-).
170570	-2.047643 3.33227 -1.8737398 -1.9352667 0.44783643 -7.1894045 -6.892349 0.2890345 -2.0375311 2.0936067 7.2113028 -7.2933903 0.9787122 12.042356 5.832282 0.43754736 4.283437 0.7976551 -9.783574 6.611205 -2.6699755 -2.999303 -0.7522615 -6.07918 -0.643572 -0.10598333 -2.417983 9.900494 -1.1184343 -1.4404899 3.3208592 -1.5712364 4.7416644 5.226949 0.6826499 2.53373 0.36969098 2.6760771 -1.158448 -3.4500527 -3.4450758 3.6582963 1.8648674 -4.98731 2.9611695 -7.006653 7.539773 -5.4769883 0.77870965 5.0231376 5.5326433 -2.844779 3.7790508 2.879096 -0.9549835 2.7327487 -4.580463 -2.4440098 -3.98181 -0.96158564 -2.9705157 -1.5295212 -4.37882 4.1365147 0.55178213 -3.4498403 0.9521795 0.39033702 -0.3333915 2.3311877 0.8772905 1.1916238 0.68115103 1.6236347 -0.5108014 -3.06673 -7.671395 9.801766 7.2193084 5.561203 0.58026916 -3.624182 -0.17154017 0.16457564 0.70231235 -2.9660666 -0.85176265 -5.6299233 10.845864 -3.8672538 -1.6642618 -5.5421367 -0.96828634 -0.31572032 0.9746461 1.561887 0.42677355 0.63619673 -3.717382 -1.0420469 -0.26359913 -7.561557 -7.0895305 -3.1871796 5.5692825 3.9142296 -1.3230069 -7.4607615 1.6437976 2.628632 -3.3099582 -3.1579132 -2.327721 -1.7084838 8.418273 -4.6340566 2.0513813 0.29832986 2.8508108 4.394282 3.0173814 0.98208904 -2.968869 -0.43938717 8.827565 -8.995924 5.5151997 5.761998 -3.6826649 2.0482163 1.7993255 1.6522596 -7.9715075 0.21256852 8.592086 5.784978 -0.1558293 -1.5070188 2.2396934 6.3187604 -3.1795158 -0.521274 -1.2591805 2.8994453 6.793404 -6.28705 -1.8403971 0.16962717 -6.2028065 3.0323267 6.048011 -3.2391455 -10.808077 2.4934678 -1.7192283 2.442969 5.573792 -0.93090874 1.1818446 -7.3528547 -4.7550807 -1.0262043 -2.349599 -2.5061448 5.7576313 -3.1691022 9.24248 5.1710205 -2.6312282 -4.6573935 0.17625539 1.0217521 5.0697985 -2.194071 1.7937279 -2.8070617 2.5023816 2.5709844 -5.0795016 2.649543 4.061014 0.24006078 -6.7901983 -2.39398 4.5798316 -1.5056616 -4.395909 0.8964759 -0.5212171 2.109036 3.7615771 -3.0944986 0.9858567 -0.53784025 -5.3462358 -0.7243579 3.6463883 -2.7413168 0.44170249 -0.33112514 3.8621397 -5.575454 3.0884 3.3221855 1.9320971 0.46940288 -2.375168 -0.7323516 3.8598077 3.1711967 -1.5396056 4.3433557 0.6433689 -1.8175715 4.4315753 2.6212926 -0.3509062 2.6179512 -1.4914112 -2.683788 5.4118567 -8.321483 -6.1181784 -1.9500887 -5.077931 -2.4231598 5.3494325 -1.9946839 0.04010063 -3.6643836 3.3380942 7.6894927 2.5795279 -2.546725 -1.8053386 2.1673973 -3.1662128 2.2031796 -1.02875 -2.3081553 -0.21651468 -5.6185184 -3.683614 0.4416436 -0.4508911 -2.1189816 3.9348717 -0.0946457 -2.9485135 0.18343739 0.14907208 6.0729933 4.799592 0.9923671 -3.8300662 -0.43610758 2.9405382 -5.4860473 -0.34831965 -5.009547 -2.7988257 -4.284894 -5.0683002 3.4979627 -8.32601 -1.8438472 -2.726516 1.1791128 0.5984512 4.815677 1.4561881 -4.0268226 0.5246888 8.23707 9.947852 -5.1460023 3.748722 4.913779 0.6690527 -0.9359095 -9.903864 -7.1630573 -6.502799 7.3468995 4.9415636 -5.195727 2.9594328 -1.5245717 6.903079 0.25066864 0.72611785 1.1166896 8.482813 -2.3273833 2.2097592 -5.293715 0.65921026 -3.24652 1.6652123 6.472618	(-)-sativan is a methoxyisoflavan that is (R)-isoflavan substituted by methoxy groups at positions 2' and 4' and a hydroxy group at position 7. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan.
3545606	3.1201928 1.4387505 -0.83155173 0.19236869 -2.5596864 2.4226642 -1.0852789 -0.17914593 -2.3477113 2.019784 2.00106 -0.93453664 0.8912581 1.2631204 -0.44173867 0.21256107 2.4166372 -0.2551413 -0.7224355 2.1876066 -1.8328562 1.5452615 -3.582115 -0.11088598 -2.8432715 0.67647326 -0.4251479 4.0817256 0.41507888 -1.6012375 0.39969984 1.0387647 -0.074898735 2.1534765 4.0834827 -2.6334548 0.31992698 0.12320256 1.4468582 -0.64225113 -3.020654 0.01347249 3.9918249 0.7640563 -0.6380141 -0.21868645 2.0163293 -1.8619817 -3.2008524 -0.07812699 2.8544605 -0.5914197 -0.51116055 -0.37257987 0.3244396 2.5043705 0.16377392 1.4482276 -1.1529063 0.05766118 1.9449304 -2.0084605 -1.0635254 3.1353164 0.0035907775 1.6744401 -0.36082873 0.547564 1.5823431 -1.5842719 -1.4273242 1.837682 0.05800812 -1.0244932 0.6216489 -0.9318714 -0.14220336 4.4335732 0.6497415 1.8910105 -2.4323533 -0.9135377 -0.39569137 4.0673347 1.4783075 -3.1118672 1.0540699 -2.770086 5.224409 -1.9279759 1.1267459 -2.2055385 -1.259813 0.9917121 -1.5487738 2.7165904 -0.87046474 -2.1654992 -1.5560341 0.5088387 1.1610332 -2.628897 -2.5222316 0.0073765516 1.9735117 0.7987212 -1.4971466 -1.348393 -2.4444156 2.8332138 -0.88769484 1.3057295 2.160908 0.548615 1.8532498 -0.8216482 -0.36501604 -0.94092333 2.5851004 2.0783925 -1.5124999 0.6310284 -1.354878 -0.531749 1.1665622 -2.6817086 2.1374874 1.0874035 0.80306625 2.160475 1.4089314 -0.013092518 -4.181312 1.8554242 2.1503236 -0.17358066 2.4427955 -0.17097738 1.1098714 1.0806808 0.30399364 1.5912865 1.7602763 1.846423 0.36782643 -0.1538269 -3.057259 4.063407 0.37461108 1.1912247 -1.5268619 0.2614134 -0.4564404 0.75546485 0.3358373 -0.36204422 0.5377902 1.2051996 0.45336208 -0.77905595 -0.93219215 -0.27590093 -2.767103 -0.13630542 -2.9692152 -3.3448784 3.3035212 1.7745668 0.26543075 -0.60727394 -2.8485348 -0.6027833 0.6867928 -0.6866632 -0.32324195 -0.054387577 -1.4537097 0.41174096 -1.3007249 0.1573711 0.5758115 1.0266006 -1.1789211 0.6032079 1.147295 0.28174296 0.06251806 -0.6310399 -0.67200434 1.1934925 2.8355913 3.111952 2.39564 -1.7123725 -0.61656284 1.2828133 1.3953245 -0.44135737 1.6555105 1.4727464 2.8213758 0.30908835 1.941821 2.0749552 2.2316124 1.5502471 0.21716125 -0.24533334 -1.1744345 3.4065323 0.27301484 -0.29942888 -0.27228338 -0.42242172 3.1815817 0.6352551 -0.37334678 -1.813068 -0.08277683 2.5782113 3.3839245 -2.5680964 0.25040698 -2.0035477 -0.3551902 -1.1596689 -1.6646779 -1.8612415 -0.9367596 2.3260167 -2.1126363 -0.6135825 2.1042087 1.1627603 0.99092275 1.599069 -0.8893721 1.6668689 0.54942566 -1.6465002 -1.2882047 -3.3474298 -2.17117 0.9387585 -3.7232916 -0.19523072 1.7118691 0.51096505 -2.8046095 -1.0087847 0.92050004 0.41665006 3.6512733 1.9902694 0.17753443 3.2189362 1.0931662 -2.5178933 -0.8574233 -1.8073533 -2.8191113 2.2090797 -1.9747052 -0.4878703 -2.0663617 -2.2867258 -0.28832096 -1.9178303 3.475412 2.0365727 -1.6280491 0.03644932 -0.9549646 1.8411512 2.6029387 -2.9624186 -1.4593221 -0.5659696 -1.1144464 -3.4223619 -2.1239338 -3.1746142 -2.417966 0.5491077 1.0712996 -2.9953694 -3.0128343 -1.5573392 1.180087 1.8226107 0.64499974 -0.006066665 1.746696 0.19230607 1.0872117 -1.9173031 0.446876 -0.7632102 -1.0672259 1.8496932	Cyclohexyl isocyanide(1+) is an organic cation that is the conjugate acid of cyclohexyl isocyanide, arising from protonation of the negatively charged methylidyne carbon; major species at pH 7.3. It is a conjugate acid of a cyclohexyl isocyanide.
86289585	-0.60607815 17.656187 3.3421671 -41.3639 -2.3619196 -40.878567 -7.9514174 12.9452915 -22.27539 2.1920335 20.964033 -35.862934 1.9895456 -13.558378 -11.816954 -19.539667 -8.7768345 -7.6588717 -31.90943 14.837066 -38.05292 -20.064352 -10.054974 -31.076376 -16.784634 7.4307623 20.687243 22.875078 -16.97707 -28.933475 8.023276 -21.652697 -7.193607 30.347458 17.835693 19.616705 -7.1431775 17.407845 -4.057738 39.33952 -7.1496143 -6.61914 -12.671467 -7.6416926 -46.488148 -10.140068 2.1854553 13.071468 -8.141741 32.54494 27.029125 13.419658 1.7104524 20.114792 20.171429 -7.0694284 27.221819 5.282848 -6.2011147 -14.94301 -5.794148 -20.46014 35.408035 23.308481 -22.710752 20.163658 26.581394 17.280256 -1.3573673 3.330283 -3.9660716 28.352898 -39.85716 -1.3465364 -19.576244 0.51551473 -22.447216 -1.2067453 8.785239 36.820396 -37.5457 -13.248354 -17.233986 31.999847 24.363594 -19.110044 4.177015 18.442804 35.388927 -0.06705332 -7.4682455 1.3688272 -10.266869 18.900629 -5.906291 12.272548 1.8726732 4.067531 -19.20466 17.530874 11.734186 9.930053 -15.240658 -15.6519985 1.2983663 -17.893705 -12.956913 -0.4120125 -6.0303025 31.16126 -30.102228 -26.872345 -34.18663 8.983703 10.143971 -10.000366 11.705026 27.614708 10.666282 27.52415 17.700178 -2.149498 -21.24072 1.3292592 21.507439 -39.82214 48.175793 48.83501 0.3005227 12.355464 55.554104 -1.823781 -31.473402 35.503735 24.207838 -13.573661 -14.618661 -3.8077068 51.222214 -2.5008895 -10.201917 -18.25103 3.9174411 24.566917 37.531364 -49.853683 -7.7210364 22.913536 -32.970688 -5.0064616 9.371928 -5.244576 -23.252897 18.273193 -6.0950556 -6.520907 24.36613 16.385931 32.04553 -20.488064 -37.47132 -0.5718695 -18.034857 -34.109425 12.81558 -25.153025 48.02374 18.255362 -21.26722 0.31265736 -14.568634 31.408688 7.579167 8.838142 -5.651647 -23.573803 49.966393 45.73244 -56.02968 -65.7261 28.799032 -4.186604 -16.523657 17.899937 28.868351 14.3290415 -12.835896 12.08732 19.308752 33.535557 33.02132 31.103167 6.748104 -24.09656 -8.647662 -1.2714827 16.05619 17.634642 9.418135 -4.4235997 -17.566961 -20.976854 11.115207 25.508123 -5.2330174 -11.7336235 24.80005 17.339796 21.049612 17.09779 6.67479 -3.2478328 4.754826 -6.650627 5.169133 21.41139 -31.306803 0.6353172 13.3044 3.22193 3.416982 7.146861 -20.410803 10.908147 -46.502453 5.8242836 -10.934377 8.978756 -32.856846 25.725798 3.672987 13.809684 -37.64772 -16.086206 19.565634 14.019676 23.997896 -2.342214 -4.2561836 6.9792585 12.536897 10.892619 4.577587 -6.821559 14.231448 -12.981131 -3.9031882 -5.205372 -22.422953 12.436018 32.269455 14.385594 -1.9544502 17.938272 -15.391936 0.6221492 30.719267 -10.259331 12.313496 -1.4989998 10.323085 -22.353495 -11.935511 2.0335646 12.7184305 7.860596 12.093533 20.55059 30.182146 -13.81045 -6.452122 -7.7105904 7.631884 15.552818 33.253708 -10.725929 0.10826287 9.15015 -8.273384 -5.199103 -24.996948 1.7704182 -6.714277 20.664297 35.092743 4.2288523 3.5900354 8.215558 13.569793 -10.513447 45.732002 -2.1791744 25.593086 -24.72618 -11.068989 -35.841564 1.5277413 2.7138007 11.982919 15.173579	Mastoparan-AF is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, leucyl, and phenylalninamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa affinis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.
86289869	1.0010588 3.7035158 1.1940169 -6.595601 1.623206 -5.359503 -1.0057477 5.3596067 -4.431819 3.112945 2.9676526 -8.720385 -0.9686432 -2.7236571 -1.535907 -3.4373171 -1.7771144 3.7868285 -8.233119 0.9013507 -5.638779 -4.5719028 -0.41892135 -12.311103 -2.2156262 6.5810814 1.2427431 7.292359 -5.0532603 -4.815691 0.85110635 -4.2139497 -0.8474555 5.6338077 5.8562193 5.8219123 -4.9865766 12.845905 -2.8277824 6.8053794 -3.4382799 -6.775702 -0.51729953 -0.8351636 -9.270784 0.2991409 -2.4246 3.5687046 -0.43369648 7.411552 5.2420244 3.7648618 4.6862082 4.45945 3.842268 -6.0740166 2.051132 -0.10181662 1.1710443 -3.4505699 -1.3756797 -10.031698 2.632381 10.411665 4.4438257 0.08129275 0.01122991 -1.0471787 1.8413805 -1.6380589 0.42661846 -0.6897193 -3.6703503 5.828963 -2.408006 -0.23681718 -0.58759505 5.569606 1.1834828 1.4711375 -6.814517 -2.7239487 0.3408221 5.357673 2.734126 -1.6955065 3.1907673 3.443961 10.634496 -4.099411 1.4041978 5.203035 4.356578 -0.78349876 1.0073254 -0.8096944 0.053425014 -0.78237325 3.0653307 6.217294 4.951148 4.185828 -5.4717693 -2.1880403 -6.6210375 4.157126 -0.08934443 3.6055884 2.9530518 7.60109 -4.6288934 4.619764 -7.003058 -1.6839023 1.8628993 -2.3805056 -0.89643145 4.2398934 4.346919 8.888975 9.13953 4.360805 -7.8346124 -0.7743889 2.0338497 -10.614295 6.3144126 9.531487 -1.0375303 3.9066894 9.855434 -5.61935 -4.0132265 3.4627297 6.1507955 -2.7977793 3.3764129 2.5424414 13.528576 -1.4077064 -7.3833356 0.9312635 0.477283 5.213503 10.481132 -13.175823 -5.001069 9.447739 -6.875651 2.235711 3.8453858 -1.0081966 -6.321124 2.9256825 -4.5366936 4.1511035 7.073762 9.46689 12.845574 0.060538076 -9.006251 1.5279706 -4.8221703 -6.6655626 6.0336776 0.47704133 7.417035 7.323777 -3.6362436 6.3633947 3.0583975 7.4762774 0.23537982 0.17617506 -2.4888787 -0.5360535 12.418033 5.4755383 -11.140637 -12.187949 1.1220313 -0.26190478 -5.5737977 1.4722903 6.350469 4.3265877 -2.2295773 0.73658943 5.53929 8.001373 3.8426495 11.286107 -2.962221 0.23530546 -1.2047012 2.6081944 1.5152419 5.930189 4.6833572 0.79928815 -6.733352 -0.9762093 3.4333189 4.4289126 2.0270448 -7.5534596 0.87440604 -0.02663525 0.96379733 1.3954213 -1.8600401 -0.051219553 3.8449285 -7.9543495 0.30454695 -1.722268 -7.4977508 -1.4374236 8.052595 -4.3107324 -3.2228932 5.392081 -4.015079 5.297359 -16.129248 1.1422815 -4.7607713 2.4661796 -5.6951137 6.862892 -0.15890184 1.9790184 -5.181955 -3.5109313 0.7543427 -0.21323434 9.781616 1.0189447 -4.556615 0.77093065 -0.69359624 -3.251056 2.2828798 -2.4201717 5.0151086 2.7445574 1.3295305 -2.6024508 -4.4686413 5.419267 6.6981063 -0.30496776 -1.5201764 3.0047853 0.41233295 -3.0750227 6.1721954 -7.365121 -6.121502 -2.9667928 0.75036675 -6.4432144 0.31976047 -3.4353292 4.430847 0.31350437 2.1363678 -6.1191597 6.865576 -3.3556492 -4.5233293 -2.5850637 0.9229686 2.4917655 2.6891234 9.877257 -4.1517177 -5.0352397 4.9268785 -4.1521077 -5.6009665 -0.97121894 -1.3105824 -2.8282483 8.010651 1.594313 0.9354972 0.33349088 6.0604486 4.104555 6.9296803 1.1422791 5.695375 -1.1972005 1.985097 -8.682261 4.704277 -0.6794322 5.3477716 5.6407905	(3R)-3,18-dihydroxyoctadecanoic acid is a dihydroxy monocarboxylic acid that is 8-hydroxyoctadecanoic acid (18-hydroxystearic acid1) in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid.
71296158	-2.2604003 4.853286 -2.1191516 -6.7035856 -3.501327 -8.784098 -4.0010285 3.6503446 -0.07689837 1.6126273 7.8974586 -10.651908 0.0022998536 8.987021 4.1580644 -2.5021913 4.9030476 1.0711597 -12.929286 2.3227108 -3.784137 -9.3394785 0.119165584 -7.221558 0.48914868 -0.17405291 0.7091024 9.399351 -3.356782 -5.9922495 -2.03889 -2.4528341 2.9236712 4.4595914 2.258211 6.7402997 -2.558495 3.9454775 1.0612879 0.37999642 -0.31798828 -2.2229402 -1.4320259 -9.810184 0.7024783 0.036721706 6.898695 -1.7733772 0.77462226 7.3476634 7.240463 -0.33436853 3.627489 7.437246 -0.25338224 1.5542805 -5.722205 -5.2242403 -2.2236593 -1.8991452 -4.103775 -3.201722 -1.9564306 0.7888731 -3.3098912 0.9781107 5.3209386 4.6489806 -3.0222971 6.8413615 5.751813 1.0231559 -2.304337 -1.3062335 -4.81332 -6.2838054 -7.6349425 10.821564 11.278892 9.999225 -1.9990364 -5.9801717 -1.0495366 1.7923363 2.6900094 -1.4122725 0.7288255 -1.0714816 11.248091 -3.6160452 -1.4755578 -3.6468573 -1.8384392 -0.89762247 0.22905584 4.0301404 3.3070912 0.6542243 -5.1108427 1.8211813 1.3520039 -8.003387 -10.357475 -4.527567 4.2164035 -1.0543914 -1.7471316 -0.7594893 2.2183456 -0.54616714 -4.869281 -3.1263394 -3.5748045 -0.95019954 7.948394 -3.1768887 -0.05662158 -1.8748744 4.460185 9.802121 7.4925036 -0.061925113 -7.2193913 -2.6821735 7.477993 -7.2214007 7.586314 8.107161 -3.0887833 1.9996444 5.934205 0.15582287 -10.9453 0.29766133 13.537983 6.922993 -0.67064816 -3.9311662 10.379501 9.205162 -6.3654237 -2.1437302 -5.3531957 6.704327 11.192402 -10.654007 -4.433422 2.4902668 -7.3348594 1.3767205 8.899728 -2.9822328 -19.486439 3.825317 -1.5657183 0.5699993 9.566458 3.3129656 -0.49971086 -7.0566354 -4.4806223 1.9582907 -2.5494437 -4.323796 8.602305 -6.01071 11.20899 4.7970405 -3.828256 -3.202512 -0.63757336 3.065361 6.1110163 -3.855224 -1.0899205 -2.716419 8.431109 4.0736794 -3.2796636 1.1403539 4.062707 -3.524763 -10.555273 -3.6545067 1.8677573 -2.1896749 -7.3595676 8.067208 0.91287935 2.0002575 3.747384 5.5058775 1.3249153 0.6809284 -9.122161 -2.4563367 5.981139 -2.701958 -1.4384811 -1.0717754 -0.05066353 -9.467537 3.049095 5.4395633 -0.37256205 -0.1738723 -0.43505877 -3.9911337 5.6893997 1.8910904 -0.6778779 9.59812 0.77877164 -0.5360619 4.565658 -1.1340212 -0.5412328 4.7784863 2.8210678 -2.0348759 0.9933149 -5.3796377 -5.455001 1.500816 -9.244012 -0.5434322 7.3417172 -3.5638056 1.2052995 -6.058827 4.823625 8.861908 2.6736135 -3.9524453 -1.6433563 -1.6495686 -1.0948008 -0.16614039 2.310025 -3.526893 -0.18505019 -7.650502 -7.0065384 -0.8716284 3.9249313 -4.2293005 3.794454 0.3990939 -2.6488695 0.7302392 4.275137 5.903403 3.6110148 0.9328827 -2.7584124 -3.6045303 5.0063305 -5.637931 1.8116012 -6.675033 2.169644 -10.451969 -3.8496046 4.1053934 -4.687921 2.6540427 2.5862846 1.7264562 1.9310647 1.4117657 2.4503062 -1.4199868 1.8851664 13.514158 11.6184435 2.0663648 4.9483953 2.5873625 2.2719703 -2.8922668 -12.481541 -5.694336 -5.200285 5.7779093 9.72327 -6.8950114 1.7242198 -0.2800162 9.915009 3.224047 2.9930272 2.4996676 8.010394 -3.99616 3.3701687 -8.733325 5.2588396 -0.11362171 4.5369463 7.296799	(2S)-versicolorone(2-) is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of (2S)-versicolorone. It is a conjugate base of a (2S)-versicolorone(1-).
71627203	-0.20752595 12.533861 -0.33224112 -3.9653497 1.1158864 -16.61818 -1.5031171 7.3572764 5.125056 2.9967015 7.2505674 -12.369414 -1.9892272 8.922682 2.673786 -4.4810176 2.6941397 -2.3545148 -21.6022 10.731487 -10.685143 -10.333543 -11.969774 -7.028865 -10.065779 1.1263684 1.7778306 6.005563 -1.7678871 -8.421919 2.173764 0.4373858 3.488374 9.075396 12.452846 4.7599607 0.6495136 7.3825383 2.9760416 0.3755847 -6.2710133 3.2217155 -4.847292 -2.8991308 -8.925863 0.51186997 4.6432147 1.7289177 -2.0568619 8.403186 11.745645 -0.9023488 4.4889317 7.6030498 10.226471 -2.2857718 0.5276605 1.4769027 -5.7838497 -5.2581296 2.1836772 -5.9605117 7.045157 7.58072 -7.4168653 3.1026142 3.5187824 4.5783396 0.7543866 -0.022100925 1.3188245 5.3262014 -12.640728 0.75207794 -2.776273 0.45851672 -11.747214 6.786128 3.3327413 7.485421 -5.4369273 -7.3361845 -1.2056409 7.45773 0.3689742 -2.5617478 6.771519 4.575822 8.422867 -5.5842485 -3.8810203 -3.4862626 0.956682 2.8289282 -2.4309757 1.4884422 6.7632003 -0.7704432 -2.0013015 -0.0892245 4.47337 1.1005511 -11.772519 -1.7272948 5.1121535 -3.5158403 0.7708559 0.6916587 0.40626493 10.050091 -7.8272996 -3.9249349 -4.48101 -2.092192 9.483348 -5.0444574 -0.179655 3.8576152 8.546797 9.562224 8.958206 -1.4215246 -16.17726 -1.9858892 8.947983 -11.100559 20.141026 9.520038 -4.4470897 9.011153 6.8096366 2.8856323 -13.480803 11.855639 20.154728 -0.16583838 4.224385 -2.5924575 16.705809 10.813438 -0.86243075 -4.146853 3.8423545 8.672868 16.655832 -8.869684 -5.916902 14.095396 -12.337132 1.3079507 9.083379 0.6685908 -17.66049 2.1277912 -0.91008455 0.90634483 14.123149 8.268571 11.955681 -8.282933 -9.054295 -0.88585883 -13.913006 -4.051657 4.1607523 -10.06531 23.611536 6.324788 -6.923421 -2.9085784 1.5880718 3.4953806 10.1585455 -4.630007 0.6948048 -2.328865 11.722751 6.768901 -0.5158249 -0.29180005 -0.41191205 -1.597779 -3.7740822 0.6992112 9.273019 -2.394907 -0.8697232 -2.4422405 1.2538552 -2.7954714 12.581702 3.203563 2.097775 -3.7772224 -2.6303558 4.018694 2.62214 -2.5108137 -0.93210334 -2.2134056 -0.81384134 -5.0609374 6.7432036 9.428918 1.7182171 2.5038462 3.3779168 -2.489866 7.481043 7.973069 4.8852773 3.885676 -1.1429757 5.9428563 2.9139612 9.277502 -2.550484 5.094429 4.400798 -2.1473885 -2.1531591 -10.529908 -5.750619 3.3850255 -8.479475 -6.2593293 -2.8450718 -2.1460886 1.202361 -1.2244304 -1.2733514 6.4372253 -3.471038 -0.32704437 -1.1454062 0.83027816 7.556437 -0.5833238 -3.0770304 -2.7926087 1.9544162 -5.1344576 -4.089612 -2.333413 6.346078 -1.6209997 0.6564943 -5.1781545 -3.1868618 -0.5400682 8.58542 5.4620113 2.828686 3.508494 -1.0372326 5.8360963 1.7275816 -11.742537 -2.2624702 -0.70185524 -3.1085641 -5.7419596 -3.2990842 3.9348085 -1.5070797 -0.5557627 5.028275 3.557869 4.8300796 -2.4596446 2.0876615 3.102303 4.653845 -0.3665219 14.242369 2.9419544 2.571008 -4.648468 0.16677952 1.663183 0.0723882 -5.3228602 -1.9257747 2.325215 7.7356305 -7.2217984 -1.6462692 -3.5842605 6.0139303 -3.482478 6.97517 -5.739801 11.337596 -6.8168864 -0.4883346 -9.334845 -4.263208 1.358316 4.4367633 3.1533797	2-thio-N(6)-L-threonylcarbamoyladenine 5'-monophosphate is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of 2-thioadenine 5'-monophosphate. It is a nucleotide-amino acid, a member of ureas, an aryl thiol and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.
61	1.0547868 7.9577193 0.020353645 -0.703979 0.26065037 -7.986998 2.7356114 4.485629 1.960861 2.0382347 4.3210726 -3.6842406 -0.77815557 2.7535071 -0.3041182 -0.7723087 1.0359579 0.11753793 -9.242753 6.249827 -5.214881 -5.6464257 -5.7996073 -2.530088 -5.5242815 1.0396413 -0.14109877 3.4301217 -1.8524606 -2.3213563 -1.194494 0.5191522 1.5419651 3.4216661 5.0593657 3.4256644 0.84558815 4.601684 -0.60232985 -0.07485852 -3.8681943 2.4789662 -3.085898 -3.5238245 -6.207655 1.1835108 2.6401465 -0.2521115 -1.6326715 1.0993261 5.7537155 0.051419914 1.7521988 2.8566103 5.9151115 -1.2801452 -0.45614576 0.52009404 -3.5268247 -4.1272583 0.9758179 -4.031114 4.883486 7.2848425 -2.187757 2.3970249 1.2930201 -0.22691615 3.736209 1.2442542 0.6527343 4.0928183 -6.4975224 2.5413804 0.029374652 0.42964447 -5.3724403 3.1189764 -0.14313105 2.6542032 -1.4223131 -3.1736078 -1.3868052 0.21766886 -1.1158463 -2.0219672 4.014793 3.0800238 5.1079607 -0.9779694 -1.9267062 -1.3557115 1.9845296 0.22621661 -2.2547913 1.5656638 5.97372 -2.4030778 2.1731188 0.08432675 5.3289742 3.1486566 -5.1377306 -2.886303 -2.418019 -2.6602936 -0.20862071 0.12709898 2.205262 4.3046336 -3.6614044 -3.2133834 -1.9190291 0.6326077 3.2995214 -0.5197174 -1.0187898 -0.56997263 2.2074945 1.9433248 3.9617548 1.3261402 -10.015665 0.06026195 1.3046595 -3.9400856 6.801586 6.122347 -2.020138 3.6516075 3.0204382 2.357323 -5.39673 4.8555183 8.402159 -0.21254888 4.689129 0.113111146 8.954722 2.5654898 -0.28714746 0.36545464 -0.8233018 3.410565 8.475111 -7.3005877 -1.8852091 7.6596227 -4.4946146 2.7215126 5.131375 0.7963722 -7.535289 -0.20437224 -0.37693456 4.500294 7.639912 6.2412043 6.701006 -2.4874034 -4.4285436 0.78753334 -6.158331 -1.6182399 1.1668646 -4.225549 9.865603 1.2708998 -4.7017283 -0.43586272 3.413927 4.89968 4.4230747 -1.8444213 -1.6501408 -1.684772 9.592795 3.175234 0.98877597 -1.5655143 -0.86174595 -1.4613247 -3.9980872 0.14218625 4.461072 1.8229475 2.0782468 -1.605294 1.684657 -0.7194303 3.7374263 5.529422 3.7730856 -2.811288 -1.2991761 2.9797392 3.7860482 0.037350357 -3.546254 -1.8035636 -6.104933 -1.3095196 5.436217 4.2351522 2.5995815 1.5632697 0.29909003 1.0948956 3.4389336 5.480155 1.4570392 -0.26548168 -1.807967 -0.68325955 0.539079 0.9157121 -2.8283937 3.1149652 7.9420323 -0.0424088 -3.9647512 -0.84101665 -1.7709769 4.5861588 -3.7494378 -3.6191726 -3.199693 2.6458836 -2.057252 0.20073378 0.73661184 3.9589343 -3.0266645 0.8769346 -1.6032457 -1.9007784 4.216166 -2.1172915 -3.2197497 -1.8873484 0.5963479 1.073436 -0.27959555 -1.4853163 4.9864035 -1.8435559 -3.209003 -2.0192852 0.9696246 -0.7035139 2.7086177 0.9912566 -0.40541655 1.1588433 -0.21401533 1.4155461 0.095266074 -5.8818502 -0.473575 2.0794148 -0.9782333 -2.5509794 0.63820726 -0.523743 3.1060932 -1.8164035 3.6301308 -1.97134 0.74403983 -4.315443 -0.08374257 2.7789094 3.1210897 -4.1531606 6.349254 5.6852098 -1.9449105 -7.0627823 -0.3778771 0.72371775 2.4283147 -3.3199105 -3.282826 -0.22387177 3.1485062 -4.476562 1.8569862 -1.1471591 1.8399823 -1.3329134 3.4976165 -5.017602 3.2014093 -3.6939843 -0.07523508 -2.8713014 -3.7446141 1.7852098 4.8473735 3.7422009	2,3-bisphosphoglyceric acid is a bisphosphoglyceric acid that is glyceric acid carrying two phospho substituents at positions 2 and 3. It has a role as a human metabolite. It is a tetronic acid derivative and a bisphosphoglyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 2,3-bisphosphoglycerate.
70678787	0.054897547 12.063233 0.7792919 0.9335244 2.552491 -21.139456 0.99579656 6.221555 12.055785 4.238475 4.8440585 -7.608326 -7.4431176 10.858404 2.6560652 -3.846213 4.3128633 -4.0370874 -24.974571 12.100417 -11.265873 -16.258986 -12.982175 -4.9951863 -10.174405 1.9147183 -0.68526095 8.671964 -2.0390048 -10.039494 0.0047540367 -2.2100282 3.7237067 9.504693 17.377275 2.4157147 -0.8127901 9.537801 -0.8718435 -1.0590768 -9.298171 6.4959707 -1.2553735 -4.0411725 -8.303912 -0.20682333 2.758704 3.3276606 -1.2527169 10.574207 13.8864155 -4.065251 9.01913 4.1929727 14.291695 -3.670167 -4.2106714 1.5481681 -8.612165 -3.6583524 4.2080464 -4.669441 4.3652477 6.3335233 -6.227057 2.5245864 5.2026744 5.157583 3.6805124 -5.510084 2.8500793 6.450383 -15.173473 4.2317386 -1.3345879 -4.0704756 -18.198603 10.410819 2.813822 5.406972 -9.19458 -10.544316 -2.9932163 3.1065168 1.3631953 -3.4972513 11.482946 5.0815053 9.900794 -5.6978345 -3.364264 -0.8529517 2.227224 4.0383472 -7.682146 -0.24078974 11.232495 -0.84358674 3.0015574 -2.4152563 8.667871 2.3397207 -14.500748 -1.1772696 6.850454 -0.45019713 1.5656493 -3.4785554 2.1767197 11.68425 -11.220204 -1.2913287 -2.019196 -0.8294519 17.061089 -4.74848 -0.63995326 0.58566505 11.599693 7.8311377 11.627106 -0.38839623 -18.183474 -3.0419722 9.30984 -19.161562 21.896233 11.084376 -5.952125 13.212755 4.9218097 4.142756 -16.328684 16.554663 24.01016 2.7415786 9.620827 -0.9237541 17.015728 15.561306 -0.8195474 -3.6699123 1.8186625 7.2101226 23.734123 -7.490388 -4.1822305 21.601763 -13.846229 0.9313338 11.205768 4.16809 -17.60986 0.4609197 -0.22228524 4.840082 18.22987 11.256332 16.449846 -7.6449413 -13.58433 1.6299286 -16.385027 -3.0140784 6.2731943 -8.661557 26.747938 8.399879 -14.514367 -2.0753605 8.979727 10.70148 9.547621 -4.6365957 -1.8600788 -3.7848814 16.361292 9.781594 3.4944215 0.4554509 -7.312924 1.8542136 -9.306912 -2.4553862 3.829686 -4.853607 0.33806944 -5.46388 3.4649825 -3.9739654 10.175245 7.1257806 4.4539304 2.4834304 -4.038592 5.895964 3.7802496 -2.5509586 -3.555008 0.6063089 -5.820578 -7.662026 7.247319 14.367624 7.712944 4.500273 0.4707309 -2.0467727 5.1429253 9.237647 2.7539008 -1.4884188 -5.484441 1.7798381 -4.087639 7.5335965 -0.43330753 3.468122 6.227625 -3.8395126 -3.6199558 -7.450774 -4.4511757 5.5993586 -6.974872 -10.80001 -8.519969 -2.1915584 2.2125745 -0.15300374 -0.8523748 6.5336456 1.3029212 1.3641374 -3.5377645 -1.0343807 11.468039 -2.3212643 -8.811546 -5.800186 1.6242664 -4.346005 -4.401422 -4.4979105 8.73358 -0.5036969 3.7353458 -4.9839826 -1.5460677 -2.8856099 7.2973433 5.2701745 -0.5541907 5.299298 2.7587192 10.485112 0.23840448 -15.522648 -4.72464 2.074356 -4.6561136 -3.3685238 -1.2499903 -1.6499467 2.6430032 -4.6927204 4.2242913 4.546343 7.438373 -2.4007657 1.8083953 1.9319386 5.5721936 -2.3810396 15.724782 10.654265 1.1863892 -9.45054 3.7184293 6.5852747 1.5901084 -8.005378 -3.4832096 1.6075972 8.629769 -10.646542 -4.0038614 -6.5247884 9.130915 0.77425265 5.8791704 -6.248196 16.762924 -6.3485613 3.7347198 -12.735024 -6.0108995 -0.45575956 5.034032 6.566662	UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-4-amino-4,6-dideoxy-N-acetyl-alpha-D-glucosamine. It is a conjugate base of an UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(1-).
68869	-1.5390656 5.41087 -3.0979638 -3.3529785 1.3038552 -6.969489 -7.3526654 3.6124227 -4.296839 2.611994 6.1067815 -8.785943 -0.0973088 8.495613 2.5331533 -2.8375585 1.1597018 -0.09544374 -9.29006 5.0452085 -6.401066 -3.284285 -0.5049696 -7.105772 -0.6022569 -0.6051791 -0.8435371 5.2751102 -1.7775404 -3.7122827 -0.460213 -0.62295395 2.9623225 4.533469 0.42034668 4.6758327 2.955712 2.460661 0.16301486 0.08664149 -2.3621502 3.1426728 0.9836199 -4.188799 -2.2122912 -2.4352098 7.782769 -3.5724673 -0.39965677 4.2725663 6.2929215 1.9964868 2.1621816 3.0987477 -1.9021026 0.28490138 -2.1478438 -4.80383 -3.302141 -0.40073016 -2.0464635 -1.9868454 -0.18983936 2.4555259 -1.4866295 2.0316582 0.7010665 0.7301065 -0.6620631 2.8682404 0.8462834 2.2971036 -1.704563 0.03983637 -3.339263 -1.5727001 -4.763866 7.50687 6.4925146 6.2192135 2.0829058 -4.122272 1.6134707 -0.14585719 -0.4803892 -2.377043 -0.028923929 0.35609707 8.4884 -2.4175975 -3.6128042 -8.789727 -0.7591764 0.51018023 1.2056901 1.6742343 0.2560469 -0.9710673 -6.574124 1.4251441 -1.8547984 -5.0730004 -4.8285985 -3.1295872 3.2287557 2.0776236 -1.3193939 -1.8325992 0.39308724 1.7657791 -4.023365 -3.569651 -4.197151 -2.6033876 5.784006 -4.7073016 3.2006469 2.5467997 1.1637816 6.61468 2.9592726 -1.3049519 -6.1692114 -2.461483 6.5818214 -4.723952 6.6840315 7.053532 -2.0596354 0.21037693 5.7333617 1.3627136 -8.604203 1.9018748 7.5990653 3.6741362 -3.0315442 -4.5682077 3.0755744 3.5848467 -2.6759748 -0.62831134 0.123231865 5.339151 9.958857 -7.0477047 -1.9594152 1.9595529 -6.5176096 1.4525131 7.1005025 -5.384081 -10.798562 2.541242 -2.122287 -1.0282283 4.620435 1.7601907 0.607851 -7.6733327 -0.15309604 -1.2592245 -2.394369 -3.6863458 5.278528 -3.7257004 10.546098 2.908791 -1.7282475 -1.9263942 -0.5456382 -0.8962996 7.4822187 -0.81029505 3.2574062 -3.155594 6.1500044 -0.5756533 -5.0674067 0.15861666 7.556836 -1.4276477 -5.5704365 -1.7919763 5.5091248 1.3415537 -7.3104124 2.889828 0.14069852 0.6789501 9.454036 -1.5861062 -1.2713181 -3.2326407 -4.6605124 -3.4253516 2.8781624 0.4394313 -1.2756435 -1.1515434 1.0549164 -6.6028357 0.58302736 3.054257 -0.03726487 1.2661341 -0.46613178 -1.9551178 7.431203 2.729723 -1.7313759 6.603395 2.3494797 3.607914 6.0317435 3.5641112 -2.8239613 4.0059195 -2.088079 -3.7683215 2.0506384 -8.925907 -8.084321 -3.6110363 -8.458756 1.1210327 6.35563 -2.2006881 1.729603 -2.0585706 2.8887157 10.878542 1.5044324 -4.1027665 -2.3136806 0.5561929 -1.482513 2.3893132 0.5960111 -1.1576117 1.0380899 -5.229233 -4.2755556 1.8023305 0.1282222 -3.188235 4.1248965 0.9150478 -5.6856213 1.334689 2.6196227 6.0826635 4.973301 0.07269457 -5.2940764 -0.03360109 4.2259817 -3.7627501 1.2330433 -7.0345984 -1.6480713 -2.728847 -4.930275 5.478516 -7.3325305 -0.24835221 -1.6142021 -0.079454504 1.3400208 3.426589 2.9506624 -1.1902208 0.7635968 7.635645 12.436562 -4.047367 3.54083 4.0614595 -0.14809644 -0.9798874 -7.36375 -5.9062705 -2.6436968 7.9291697 3.243839 -1.8783869 2.9012601 -1.37956 4.675014 -0.5053437 2.3741086 0.5546322 7.0916758 -4.240368 1.2960924 -5.536945 0.31656832 1.2677698 1.3692573 4.0276785	Flunoxaprofen is a monocarboxylic acid that is propionic acid substituted at position 2 by a 2-(4-chlorophenyl)-1,3-benzoxazol-5-yl group (the S-enantiomer). Although it was shown to be effective in treatment of rheumatoid arthritis and osteoarthritis, the clinical use of flunoxaprofen was discontinued due to possible hepatotoxic side-effects. It has a role as a non-steroidal anti-inflammatory drug, a hepatotoxic agent, a protein kinase C agonist and an antirheumatic drug. It is a monocarboxylic acid, a member of 1,3-benzoxazoles and an organofluorine compound. It derives from a propionic acid.
86583404	6.1134086 9.788705 4.62837 -11.015783 2.9691072 -9.975437 -5.038147 10.73283 -6.586611 5.673643 11.31872 -12.066503 1.5762985 -5.5859776 -3.4512765 -7.923438 -1.9070721 9.165175 -14.951527 -0.64836407 -10.344433 -6.065341 -0.42034405 -18.75013 -5.6901197 10.489376 -0.19576827 12.568431 -10.424099 -9.536378 0.57544875 -8.341185 -2.5349798 8.91936 11.344792 8.7358885 -6.9387484 22.030237 -2.8841894 10.789273 -6.4798064 -12.029267 -1.8237518 -6.745161 -16.293459 0.25564554 -2.369757 5.0622287 -2.312379 8.646597 14.492407 4.9868546 9.570749 9.089895 9.703145 -11.551579 2.8743436 -3.924487 -2.4775188 -4.971505 -2.3003554 -17.048649 2.1883464 19.428606 9.465095 2.0866535 0.37786597 -2.9302285 8.40012 -2.1803567 -0.8858664 -0.92152524 -9.549627 9.451419 -4.119161 0.42573905 -4.9039364 9.249283 2.3406076 3.2501967 -10.058318 -4.7151713 -0.73963237 8.804284 3.0901716 -0.19358766 8.217242 7.7780504 19.340494 -9.32603 3.7522733 9.744515 8.607886 -2.0980115 -0.885823 -0.64529 7.3758097 -1.763596 10.637718 10.704146 10.15043 7.7833815 -8.18429 -1.6803797 -16.617731 5.9217176 3.5305347 -0.72447526 5.775409 15.769497 -7.8821316 6.491075 -12.358631 -1.5315022 4.2735534 1.546946 -3.1347315 3.6841989 10.520797 12.383841 19.5252 4.3584204 -14.273021 -1.7522844 6.936438 -23.601395 13.528536 18.257896 4.4515123 11.676592 17.890686 -9.637434 -7.7923956 8.774825 12.994646 -2.285183 9.024032 5.2329774 21.72611 0.9568454 -9.750587 0.985461 -1.5764861 7.6924243 18.892353 -24.317015 -6.20716 19.195158 -12.6808405 3.2535195 6.785782 1.8532662 -12.034281 2.0500526 -7.7050657 6.804928 11.233586 18.409836 24.141695 -1.8693514 -16.925034 3.8962975 -10.918532 -12.217419 11.767233 -0.70845747 11.609811 14.182017 -11.321078 11.769886 9.374417 15.183829 -1.9495428 1.091099 -4.6990795 -2.4873464 23.039564 8.938678 -15.620803 -20.315437 1.8221792 2.741554 -8.282543 1.9166443 10.033273 6.450084 -2.4383624 2.0216844 8.637187 13.332594 3.5328088 22.322372 -2.9219902 -0.40862 -2.9415736 0.2505784 3.5439575 10.7791195 4.956626 2.3260174 -14.492017 -2.792675 6.9196568 8.537254 3.6518996 -9.480234 2.0148501 2.2299583 1.6794841 4.8855386 -7.8785176 -2.840348 7.4489717 -13.627777 -1.0923066 -0.90953094 -10.256394 -2.1893437 17.347343 -3.6704376 -6.4616575 8.262308 -9.823855 8.683798 -28.303778 1.8622154 -7.2333074 1.0380698 -11.026892 9.744717 1.0525047 5.6253242 -9.208706 -8.925752 2.3009956 1.4803312 20.669624 -1.0404271 -6.8343244 1.4448451 0.2761944 -3.5821273 5.534874 -5.5053425 7.211373 4.1358595 4.1516128 -2.6467724 -4.358437 10.961387 9.41128 -2.1248116 -2.0369701 0.47947896 2.6639853 -3.4278243 8.767522 -13.231653 -9.575118 -6.3715806 3.9917073 -8.639969 0.9371927 -7.8249035 11.18297 -1.5805001 -1.1565653 -9.902119 11.796614 -6.298543 -7.620817 -4.4612474 5.6367517 2.637636 4.400077 18.77898 -6.1093554 -11.169193 11.215042 -4.5979476 -5.4862304 -3.8759134 -7.058588 -4.0200114 14.0566435 5.3387833 4.1527376 -4.7861204 9.047853 7.0852933 15.594904 4.7074294 10.577819 -1.7894428 7.2821827 -11.964851 6.340247 0.15876484 7.359902 10.050634	1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and lauroyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate.
61578	1.4512775 1.8620231 0.26395702 0.41716284 -2.1743357 -1.7445188 0.30502352 1.0430142 0.29634902 2.3973746 3.683487 -2.2300262 0.18820202 0.135649 0.2302934 -2.454932 -0.5295676 -0.3786366 -1.8546715 0.73548585 -2.937529 -1.3982661 -2.167144 1.2084812 -1.6209253 0.34124333 -0.9221568 -0.7563157 -1.2927085 -1.2999325 -1.8400934 -1.4483591 0.5173892 1.3435768 1.0017027 1.1603802 -0.6833091 -0.06967104 0.38902807 3.0521939 -1.4501026 -1.8353558 -0.8443951 -0.0015679728 0.18685111 2.7406502 2.3221967 -1.8446922 -4.3672256 -2.424726 3.8095498 -0.50330365 1.9575311 2.532139 2.2208397 1.7088937 -0.15537271 -0.043795243 -1.9550173 0.23623669 3.7901735 -1.2046044 -0.5951929 -1.5148659 -0.60164887 0.78818214 1.7843374 2.4935405 -1.1258245 -0.28600138 1.507455 -1.37018 -2.755522 -1.246239 -0.23943773 -2.1871037 -0.16160938 -1.5044892 2.619274 1.2362491 0.0045054853 -2.624689 -2.0520446 0.86918485 -0.8003457 -1.3059366 0.4135304 2.9611242 0.58279145 1.6665472 0.029256556 0.36577258 -1.0162467 0.51099426 -2.6773667 2.0541823 3.7631774 -0.8389117 -0.4169792 0.2896657 1.4413563 -0.35305548 -2.4452164 0.7070181 -0.7365014 -1.5899278 0.22699264 0.5742333 1.4651529 0.9763551 -2.5487685 0.6693839 1.3594676 0.63388896 1.0500724 2.6757996 -0.9652531 -4.010444 0.88589936 0.2275132 2.7131298 -2.0158603 -2.6856608 -1.7961468 -0.21355674 0.067237064 1.643606 0.22615364 0.8175651 1.4274007 0.061007082 -0.12001279 -0.5029829 -0.542022 0.9314854 -0.13724384 4.117505 -0.22105587 2.2571676 0.30059025 0.10504705 -0.5126624 0.28049126 0.99984175 2.017055 -0.14621162 -0.92780954 2.5374079 1.9185324 -1.370426 -0.017003506 -0.50423443 -2.4868145 -1.8508875 1.2724373 0.7615355 2.1067595 -0.060790822 -0.35961926 1.9907401 0.34064874 0.79619205 -2.7432177 1.0808998 1.54673 -2.3231525 1.9288148 0.816339 -2.3823192 -0.5338365 1.5863762 0.484461 0.25088388 -0.41325837 0.8875601 0.09234503 2.6507607 2.214494 2.2822309 -0.10616627 -0.6729948 1.1932566 -0.73089767 -1.8700225 -1.1645421 -0.5026134 -1.9395514 1.6745791 2.7677748 -0.25251257 1.673736 3.5056505 0.96028155 0.8569866 -2.6154354 1.178474 2.2762208 -1.092007 -0.29792228 -0.3657394 -2.7517354 -1.9932785 2.406015 3.9100046 -0.4635261 0.13987063 1.386743 -0.06381485 2.4932342 2.185128 -1.3527691 1.6114821 0.116310544 1.2701453 1.0981507 -1.7314746 -1.1520283 -0.022666752 1.112763 0.5872881 0.3615465 -2.3077328 -0.7248925 1.7028683 -0.93190616 -2.7634385 1.3779149 -1.7175165 0.8539271 -0.88072103 0.33777913 2.3930178 0.6683608 1.2567744 1.5395286 -0.30967253 0.39877945 -0.98726976 1.5678282 -0.523218 1.0561321 -1.5661846 -1.7234664 0.50323045 0.09736337 -0.83398485 2.2416217 1.3597331 -0.98476595 0.31881106 0.6758038 1.2692451 0.72165 1.7730054 -0.32115865 0.3057671 -0.18710254 -0.7721305 1.4870962 0.005445689 1.7407014 -0.14992464 0.15585843 0.4627722 0.10225488 -1.3189847 0.665713 1.2374283 2.3364882 0.47217137 1.9115309 1.6947496 1.8148978 2.260526 1.2621629 -0.174701 3.2591462 -0.085050374 -0.46211758 -0.08704569 0.6294743 -1.5311341 -2.973228 -0.23996657 4.0303497 -2.0444894 -1.1207583 0.372322 0.19941884 1.4533219 4.5636215 -0.99958974 1.0990661 -2.265447 0.23506516 -0.94685495 -1.8884165 1.6014701 3.2355697 -1.3109115	Ammonium molybdate is an ammonium salt composed of ammonium and molybdate ions in a 2:1 ratio. It has a role as a poison. It contains a molybdate.
102571777	5.568118 9.546369 0.63822347 -6.963476 -1.6608799 -9.109468 -5.438274 3.6835718 -9.186016 6.6291766 10.951187 -8.956093 4.2595763 4.363181 2.4642963 -5.311986 5.0905647 4.1687136 -14.271603 5.4414854 -4.506153 -5.423912 -1.9400077 -10.310567 -6.310166 5.5497274 5.9819136 12.9976015 -6.7662926 -7.1467423 -1.8587723 -3.9919333 -3.5951715 6.4565787 12.987085 8.413952 -0.45645037 6.8271155 -0.4389931 5.468996 0.6802736 -6.2586136 -0.2753053 -0.23482838 -8.789209 3.286713 -1.3458333 1.3632866 -2.7264473 2.536447 6.9433656 5.6657934 4.4339843 5.6796618 1.3231628 -3.9193175 -1.8006693 1.3508931 2.3722634 -5.3221498 0.69646233 -9.231415 0.064931735 10.229037 2.30907 0.11119545 2.7007551 0.20148382 4.9770646 -8.784884 6.708812 -0.15602414 -6.9709797 2.3154879 -2.1242845 1.8666553 -6.8018594 7.975494 2.529521 5.1037464 -5.2015514 -0.570594 1.652388 10.63806 1.9813893 -3.0824215 -2.967986 -0.18621948 10.320459 -4.878085 3.4660075 2.7492242 6.6935353 -1.5433618 -1.092688 1.836024 -1.485223 -0.5554231 -0.45903432 2.927846 4.748161 1.0754465 -6.492199 -3.4747708 -5.245535 6.5937066 -3.957398 2.356943 3.4941204 7.522566 -6.725868 -0.62082887 -11.08612 -4.867037 -1.0552162 0.29896218 -6.9263916 7.1167865 5.6491375 10.245118 12.6912565 0.85808384 1.3903068 1.6926163 7.252368 -16.64576 9.392292 11.478865 -5.4112287 6.7410436 9.502413 -4.626917 -4.463007 2.541362 7.8819556 -6.679698 1.3686137 1.4027185 13.351182 2.5918653 -3.4314737 0.9542804 4.396224 6.282424 9.458263 -14.470211 -4.853191 7.4865494 -5.7455287 -0.9119443 -1.0900346 -2.2635345 -9.462101 3.7895198 -0.14117193 -0.31527412 0.096852474 9.948424 13.679525 -1.2686917 -10.647717 7.2498207 0.029522784 -5.6479907 7.8212595 0.18441097 5.417647 9.528782 -3.2923067 4.7020574 -0.8062294 11.022194 -2.0330021 3.1241448 -3.4952514 3.1508682 14.400051 4.918024 -7.226124 -7.3210363 3.2960193 1.2525032 -9.478119 -0.72412616 6.75448 4.742786 -6.123808 -2.183502 4.4459186 7.1811037 4.798878 11.93343 1.8134317 -4.3881316 3.4240909 6.6736536 7.7708073 3.2456553 6.941678 1.1844962 0.5320018 2.2294257 1.7094703 0.20393126 3.9491415 -4.558668 1.3025434 -5.711365 4.991329 -2.1829665 -1.143495 2.8791547 5.8785863 -8.50567 3.968272 -3.3040984 -0.5544594 -6.396673 6.5548105 -3.9019103 -2.7492847 8.281936 -4.3307514 4.636132 -14.61607 3.4122171 -8.372846 1.7169014 -3.9964876 6.8964887 4.5383267 2.5628655 0.043627866 -4.84494 3.8520336 -3.0166001 6.936402 -4.1621146 -7.903039 -8.836518 -3.68768 -1.8004383 1.3816679 -4.671076 1.4144474 5.424953 -3.4133625 -1.5506545 -4.843864 7.688051 8.203525 2.6904714 -0.6129589 2.6988645 2.6141443 -5.58237 9.682578 -0.8697295 -8.696242 -4.0971437 5.123299 -6.631892 -3.0010505 -3.5797577 3.2436554 4.1441073 9.865016 -2.939033 8.036361 -3.0723548 -4.4525967 -2.3356006 0.79569364 2.2093852 1.0105313 11.215028 -0.72794396 2.7234087 5.797041 -4.6595364 -8.2616005 5.9563327 -3.6625514 2.5611572 8.288761 5.2829947 0.177251 -1.7978342 8.434603 5.834794 6.384419 2.2779465 5.2922964 -2.0480568 0.6166892 -3.156813 0.7928936 2.0786064 4.7795467 2.777464	5-hydroperoxy-15-HETE is an icosanoid that is (6E,8Z,11Z,13E)-icosa-6,8,11,13-tetraenoic acid substituted at positions 5 and 15 by hydroperoxy and hydroxy groups respectively. It has a role as a human metabolite. It is an icosanoid, a hydroperoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 5-hydroperoxy-15-HETE(1-).
118797931	2.0505884 12.438576 0.36141855 -3.1214352 2.3585296 -17.15711 -6.433261 6.94149 5.381559 5.810259 7.6036563 -13.429223 -2.5282934 9.874566 3.40036 -2.7019806 1.9149256 -2.810562 -21.784061 8.586759 -10.286376 -8.591751 -12.476252 -4.8668137 -9.872397 0.976117 -2.414449 8.851619 -0.4139369 -8.476797 3.5285532 0.48473865 1.22693 5.72365 13.717633 -0.041951865 -0.59127367 8.800103 3.6573763 -2.5980592 -6.9136267 2.4805958 -4.066435 -3.8890703 -8.969267 -2.3156843 2.1040626 1.4223819 0.6317978 8.300125 9.925077 -2.1180882 4.476997 5.7838087 8.33071 -2.515863 -0.60753685 -1.7762324 -6.3512816 -7.1300397 -0.6686545 -7.4296 5.756627 9.185986 -5.758103 1.5548015 3.419684 3.0354881 1.3464547 2.9213083 -1.3221205 2.8567092 -11.188177 1.4722149 -1.6189063 1.6158233 -10.506047 9.596866 2.1701849 6.7594233 -4.0075793 -3.2321448 0.5478687 7.360214 0.24972546 -1.6695392 8.491537 1.9305462 9.901319 -7.4346004 -3.2230828 -3.7459457 1.3451831 -1.0145603 -3.4889667 1.1007797 6.1873446 0.4211458 -0.5862313 -1.5067612 4.37636 1.1698966 -9.170355 -0.20789324 3.1470926 -2.35228 3.8530529 -0.9142563 1.0369226 8.680633 -6.4569664 -2.2885149 -5.074471 -2.8172088 11.266923 -2.9303057 0.72995603 3.7064114 11.712019 7.287387 9.529588 -0.8099977 -16.715849 0.43766153 8.008124 -10.599582 19.122622 8.376144 -2.7021816 7.277628 6.880087 2.5904455 -11.256026 12.354289 18.11646 1.7790124 3.9495084 -1.6464593 14.008442 9.271325 0.28889608 -2.7330885 1.9239333 7.07874 15.526576 -10.07088 -4.4292154 14.285887 -12.980153 1.7445891 9.0697775 0.09009901 -17.197594 1.5426322 -2.6552536 3.13738 12.960783 10.724111 12.511594 -6.5644255 -6.651449 -0.545816 -12.098483 -5.666112 2.8685846 -8.721816 22.591621 6.642258 -5.918824 -2.0563736 2.5188684 3.9271674 9.1858225 -3.6004004 0.4464856 -2.7785895 9.216029 3.5108252 0.95669967 -2.3203459 -1.0007905 -0.3744202 -3.0497067 -3.9436865 11.01641 -1.5913044 -1.833024 -2.4938307 1.747121 -1.9345794 11.812315 3.613975 0.71799123 -2.6336021 -2.0888774 2.16938 -0.044986546 -3.6855533 -1.6375397 -1.6404965 -0.1519686 -4.9240546 7.700061 9.270452 3.6354663 2.252681 2.57095 -4.2729683 7.7305784 8.123702 3.381252 1.5967857 -0.56687737 6.3218603 -0.8396556 9.943134 0.7496909 5.689852 4.2185993 -2.7227938 -2.3751323 -12.967304 -5.1699734 3.868213 -10.0317745 -6.2572045 -4.188725 -2.5523677 1.5930545 -1.6354176 0.48586404 7.797946 -1.9036951 -1.8499353 0.28823447 2.4979815 9.591711 -1.7144433 -2.7977974 -3.826819 -0.17147762 -3.4261334 -1.8698798 -0.94036055 5.9340878 -1.5157089 -1.0884161 -6.2479467 -2.8174963 -3.9412408 5.5005865 5.0000553 2.1261606 0.7139509 0.39551306 7.156073 -1.8502998 -12.674687 -3.4093342 -0.55220217 -4.229003 -3.5746686 -0.7017323 2.4298077 2.6947048 -1.7388444 2.4517267 2.715539 2.0064664 -0.62036896 1.1252015 2.203671 4.690303 -2.953967 14.448536 1.4612453 2.7838354 -6.2167387 0.60643226 1.3423893 1.2663562 -5.2386775 -1.9936224 2.6616473 5.8235116 -8.124655 0.090827085 -5.2578645 3.020163 -4.767126 7.0464916 -2.185006 8.860722 -6.5065536 0.022034228 -9.994566 -3.4456234 2.0774815 0.0126892775 3.750347	3'-L-isoleucyl-AMP is an L-isoleucine derivative that is the ester obtained by formal condensation of the carboxy group of L-isoleucine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-isoleucine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
6442177	6.022904 13.887163 -8.697704 -5.3282084 -11.849859 -12.280495 -17.427694 -0.00911665 6.7313585 15.942153 8.163171 -10.045595 -4.973265 33.574886 3.7490284 1.9411756 20.694473 -3.065939 -32.40633 19.155687 -12.968977 -22.90063 -18.635162 -4.722667 -16.727007 1.5232074 0.23779249 31.506176 -2.3908467 -14.084447 6.283863 -3.5074534 -0.42884946 17.790735 27.229904 1.4781274 -4.081595 13.735176 -11.744137 -4.032799 -10.425037 12.233191 16.363358 -5.9996037 -1.5219742 -16.211256 6.76089 -5.8403454 0.36673748 17.747553 17.791908 -13.065989 14.087472 -2.8247252 7.293229 8.443344 -6.7021704 3.9142392 -10.500068 -2.1294699 10.425719 -10.900127 -7.179409 25.75104 -7.446012 -4.9879737 6.038343 18.700806 4.8060336 -6.723637 -7.177733 7.6926527 -15.085728 -0.30955744 6.1528983 -10.779047 -14.796405 27.54465 10.127021 19.413406 -15.376591 -7.168591 8.26517 15.134248 6.490614 -15.798257 11.572471 -12.90943 33.98174 -17.923126 -1.8137298 2.1662576 0.043453604 4.997197 -10.762583 11.491673 -0.5164961 4.2675886 -3.3662486 -6.6239996 3.88996 -18.494446 -22.871883 -1.1719466 20.647648 7.5717835 -3.5639842 -18.80673 -11.707346 15.302227 -13.427589 -2.0984156 -1.228419 -3.6153152 24.54282 -12.519359 3.0487266 2.0088274 16.875118 11.183942 7.184672 2.3697677 -16.00789 -4.075483 17.133018 -32.76969 30.840755 6.771211 -11.562397 18.755262 16.309818 7.1417904 -28.110361 17.888254 30.91618 8.074524 14.85442 9.93819 15.855436 26.9546 -5.280126 -3.0240307 -8.747175 7.35354 16.082037 -9.424755 -12.957659 21.515537 -16.775568 0.59511083 4.736991 -1.2344415 -27.428917 7.0106463 -0.5799842 -2.3428614 21.302588 11.182166 14.670302 -13.899494 -22.674253 1.6446322 -19.09748 -7.3803306 -0.900457 -10.09506 31.115782 15.213104 -21.946346 -8.402983 3.6863828 13.607555 9.214903 0.06126841 -6.0206447 -7.631476 5.495639 19.733334 -2.7695327 6.277426 -1.8775184 7.395977 -14.601732 -2.5170722 7.3867173 -11.44234 -8.018117 4.9007196 5.0461006 4.5290465 11.831888 8.768153 6.2687116 -2.3501596 1.5355995 4.536042 8.396324 -4.015058 4.471679 12.386901 4.585308 -10.317236 7.4636035 23.040485 9.90307 9.796906 6.1884847 -7.928816 6.025963 13.511437 6.7004833 -1.2845964 -4.0791903 -8.423141 -1.2301855 8.257696 0.50528353 -0.5645387 -4.797477 -8.315007 6.184874 -17.752575 -5.8006516 4.505823 -9.890786 -16.66688 -8.584553 -2.3821418 -0.22286692 -0.060447816 4.6757216 3.5758424 12.423304 -4.7743397 -0.5133054 2.8247356 9.714715 -0.22310498 -6.5147834 -15.162165 -11.391158 -10.883225 -11.787523 1.5508554 -2.2061496 -6.2789903 2.9555924 0.6763241 -9.105518 -18.45031 11.803811 7.312032 0.57610947 8.070055 2.9104168 12.047661 11.759359 -17.66325 -1.1800504 1.4782611 -17.86528 -1.274435 -17.679428 -2.3137825 -12.063311 -6.3777905 2.8145142 -4.5853143 6.306947 5.3585267 1.5350046 -8.296491 -3.9952486 5.4264526 18.820345 -6.594413 2.638505 -3.1721346 -0.1575279 -6.69487 -23.015646 -11.125122 -7.2284102 13.195915 8.587351 -21.587082 -15.956077 -3.0766788 16.060795 7.38948 -4.90011 -8.644797 34.13341 -4.523553 -4.569898 -30.242785 5.2818375 -7.382629 -4.007068 20.027119	Everolimus is a macrocyclic lactone that is rapamycin in which the hydroxy group attached to the cyclohexyl moiety has been converted into the corresponding 2-hydroxyethyl ether. It is an immunosuppressant and antineoplastic agent. It has a role as an antineoplastic agent, an immunosuppressive agent, a mTOR inhibitor and an anticoronaviral agent. It is a primary alcohol, a secondary alcohol, an ether, a cyclic ketone, a cyclic acetal and a macrolide lactam. It derives from a member of sirolimus.
45480172	3.2060921 4.749385 -0.40298355 -3.491571 -2.3002846 -0.31272858 -4.7355475 3.1408489 -2.2871282 4.529333 6.2434607 -6.2601566 -0.7996998 6.5999813 -0.20943654 -1.3774537 4.444239 0.18950702 -4.2270927 3.148554 -5.3533974 -1.1000473 -5.811112 -3.2139702 -2.360782 1.1177523 0.69752496 7.6181417 -2.175731 -3.5212517 0.7605747 -0.57837266 0.5060898 4.7029047 4.9022126 0.13520177 0.6026573 2.0252454 -0.33427054 -0.57286173 -4.1430383 -1.2527415 5.234242 -1.7657841 -1.5723747 0.8313961 5.518139 -2.096058 -1.7724491 3.0298166 5.4668508 -1.6832552 2.0283034 1.4517815 -0.81634927 1.3652003 -0.3970495 -0.5508026 -3.442654 -0.5004025 2.094323 -2.346032 -0.6320964 3.4204173 -0.46101913 0.6230024 0.0015300624 1.4618934 1.2212864 -0.7930529 -0.44713596 1.7812207 -0.40639785 -1.9551373 -0.47496307 -2.4361584 -1.5141228 7.917939 4.721578 4.351466 -2.256526 -3.8830612 0.32758033 3.5062122 1.7504317 -2.9583428 3.022755 -1.1385918 9.422627 -3.8959908 -0.5572782 -2.1138656 -1.4300851 0.5830604 -2.64969 3.7178493 -0.23652361 0.16265945 -3.1840732 0.9711103 -0.4344623 -4.8554244 -6.107393 -0.007978428 2.9773314 1.009086 -1.2985786 -3.5974956 -0.9154007 3.8371644 -3.318904 -0.87842786 1.2979503 -0.40960535 6.4814615 -3.607832 0.9334233 -1.6600225 3.6260884 5.2114687 1.7056208 0.026726395 -5.496592 -1.6753182 3.3878057 -5.859508 6.554894 2.739275 0.7376242 3.517341 3.6772325 1.3673613 -8.048805 2.5480964 6.7443314 2.174839 4.0152903 0.5321331 4.9973316 5.742861 -2.3684502 0.13166575 0.6029443 4.1560535 4.4775314 -2.9935093 -3.684935 7.3554516 -3.409923 2.605123 2.0489917 0.3669172 -6.9315715 -0.025641393 0.058639318 -0.71120375 4.164384 2.3614762 3.234075 -3.2655 -3.3731394 -0.6927021 -7.3512783 -2.7294106 -0.30368754 -5.9726377 7.441429 3.1823983 -2.593098 -0.18730882 -1.45105 -0.18961746 3.9607215 -2.2101328 -0.100384034 -2.526303 0.4626538 3.7360334 -1.8926636 0.25767335 2.9688854 1.5460621 -3.352927 0.1374576 2.4986947 -1.6516287 -0.38658056 1.4109379 -0.31302518 2.173026 5.5669107 4.4124327 1.4617913 -0.9935199 -4.612123 1.2620349 -0.021568695 -1.1923022 0.85188305 2.0004117 1.9498501 -2.421732 2.4386249 4.5866942 0.99110806 3.3053906 0.71668893 -1.2362885 1.378245 6.093743 0.48763567 1.9698839 -0.35120556 0.42554393 2.801476 -0.13728242 -0.9923162 -1.3653817 -0.7383734 0.031666636 3.8525636 -4.9348755 -3.757857 -1.5615567 -3.1408606 -3.0628638 0.8947416 -3.5343776 -1.6219102 -0.8943404 -2.393043 2.487827 2.848562 -0.42566162 0.19775571 1.5590154 0.7277125 1.8395342 2.5449944 -0.8444723 -0.5482564 -5.1977243 -4.4025006 0.65872115 -2.3431299 -1.0633411 2.5198443 2.9105499 -4.6878138 0.59695584 4.221427 3.2858112 4.689042 1.1892325 -1.905489 1.7978511 2.766208 -5.9226556 0.115238935 -4.5533733 -2.183945 0.07954411 -4.092464 1.8667033 -4.821299 -0.9489764 -0.23642051 -1.1219926 4.598605 4.526637 -0.25603563 -0.33270103 -0.40681076 4.1592503 8.208189 -4.416132 0.5825676 -0.994571 -2.2776346 -3.4190996 -5.702127 -5.6256833 -5.0209737 1.6578494 4.1623225 -6.0569797 -2.325 -1.98985 4.881569 2.5413344 1.7696478 0.068484634 6.10453 -1.8393177 0.83254415 -7.191192 0.43778476 -0.53718746 -0.5614784 4.1929603	Ciclopirox olamine is the ethanolamine salt of ciclopirox. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has a role as an antibacterial agent and an antiseborrheic. It is an organoammonium salt and a hydroxypyridone antifungal drug. It contains a ciclopirox and an ethanolaminium(1+).
65174	-1.24325 7.4769206 -1.5878233 0.29992205 -1.1876409 -15.290939 -0.72007394 -1.0251961 5.62967 5.195224 -1.2602925 -6.2564864 -7.2678256 5.0415635 2.755665 -0.33633155 5.3897605 -6.592953 -21.233534 9.220633 -4.6069937 -11.940086 -7.0556636 -3.902073 -8.059279 3.2592156 0.2850735 5.5028872 0.8011808 -6.635996 0.36615014 -0.091370285 2.71622 9.2156925 14.429304 -1.1089065 -5.7080297 7.0506625 1.745361 1.6214058 -10.610003 3.830413 -1.6021472 1.0266594 -4.6943126 -0.5452324 -1.3221376 3.7608776 -2.5052044 15.163457 5.5602474 -3.0190892 6.5301976 -0.3078956 11.796686 2.1445334 -4.442915 6.3729153 -3.6646082 -2.2687821 3.9564953 -5.9386635 1.7025417 6.2756996 -7.064412 1.4021151 3.6398704 5.6824336 -2.0488887 -4.79385 1.8370922 6.112778 -10.919008 2.0197892 -0.31844527 -5.9842167 -12.402367 7.9210105 1.0027485 5.014862 -8.724355 -7.10859 -4.8089886 5.813431 4.0859804 -3.9454052 5.454491 0.32350597 6.1742907 -2.7297254 -1.1036757 -1.0349778 -2.5174217 3.2930238 -2.33735 -2.325261 5.4845524 -0.8584088 0.13023145 -3.746408 8.802918 -1.973511 -10.540413 -0.780107 10.161754 1.841379 -0.4022625 0.5651653 -1.1191167 4.212018 -5.9388247 4.5657845 2.457508 -1.1998526 11.996858 -8.248196 0.6804775 4.988873 7.3098474 6.1885095 4.954668 0.5795364 -9.077016 -2.7083104 2.7071996 -13.082562 13.730822 7.2105236 -10.402413 5.733742 2.0370796 2.1915088 -9.766691 12.065672 15.933628 1.604993 3.669839 -2.9573069 11.397448 9.292609 -4.6600204 -0.5576896 1.9106637 2.2847972 15.804312 -3.4636326 -8.210823 13.02015 -10.317822 2.3615901 6.9559526 2.631956 -5.9255443 2.0344946 0.035842046 4.191995 16.316511 6.5628514 12.21818 -4.6826396 -14.088007 0.55005616 -5.2989054 0.3114944 2.4044516 -4.0540423 22.819801 6.7791085 -8.087183 -2.4822626 4.4878106 8.315567 5.862988 -0.6095378 -0.6591211 0.75703204 8.034664 9.11605 -2.4912813 -2.3018234 -7.166385 -0.104460746 -8.4779005 -1.289838 1.6040276 -2.6645977 1.0315406 -7.0843453 3.7640064 -0.7194195 7.133373 5.481276 3.056433 3.4074845 -1.2630962 6.032011 2.8996727 1.3302166 2.3843014 0.8962285 -0.25873053 -2.1018856 4.4687676 9.678974 4.237038 -0.47866508 -0.42947447 1.0264714 1.8795831 7.024684 2.1339836 0.76677495 -4.862027 -2.7254868 -0.68864197 6.422867 -0.93402004 1.0046083 3.3248534 -3.8978143 -1.0022762 -3.996027 -0.013518199 7.1074 -4.958703 -6.920985 -8.20532 -0.45525986 2.0730731 3.279742 0.7229201 2.4150221 0.64386106 2.8730593 -2.3908458 2.8540273 8.047592 -0.74078655 -8.132316 -5.0231156 -2.8104146 -2.2502394 -2.476199 1.0738873 3.949983 -1.0229853 0.9886361 -4.6504498 -1.3555099 -3.2505665 4.0041428 1.4953173 -5.346973 7.958902 5.317156 9.017268 0.9131199 -12.070127 -2.5812173 3.0698342 -6.1528673 -4.001678 -0.10128896 -1.8776581 0.9716948 -2.252584 6.1586328 4.345133 6.8328824 -0.40691176 -2.5085166 0.6222453 1.0487428 1.0244015 9.879102 6.970416 -1.1171998 -4.766474 3.6226747 3.6065314 0.0068259537 -5.214095 3.0905201 -0.8317676 5.729476 -8.397533 -4.3551903 -2.9085903 6.7393613 1.98108 2.8802264 -7.6634583 12.245319 -1.7543209 1.4985021 -11.324829 0.6295687 -2.536844 6.1731124 3.3375616	Kasugamycin is an amino cyclitol glycoside that is isolated from Streptomyces kasugaensis and exhibits antibiotic and fungicidal properties. It has a role as a bacterial metabolite, a protein synthesis inhibitor and an antifungal agrochemical. It is an amino cyclitol glycoside, an aminoglycoside antibiotic, a monosaccharide derivative, a carboxamidine and an antibiotic fungicide.
71581107	-0.36660573 3.1895466 0.13284889 -0.8835527 -3.2557383 -4.3525033 -1.285196 0.07165988 -1.7680359 1.0781313 3.13379 -3.1617088 0.4899848 -0.9004899 -0.9130181 -0.45398337 -1.9695437 0.2722459 -4.3906794 2.4269612 -5.820723 -3.5470805 -3.7919624 -3.1191409 -2.1685872 3.1882248 0.1461056 1.0115526 0.27300996 -3.2062926 -0.6313573 -3.7388225 0.95560646 3.6304111 4.189669 0.7727469 -1.4948025 0.76456916 1.0907292 2.2390728 -2.4033322 -2.548736 -0.882106 0.036855012 -1.8069364 1.6257228 1.278657 0.7294822 -3.2221434 2.285415 4.704571 -1.0195801 1.825419 1.8360908 2.0706415 0.51532054 1.9233525 0.5955679 -2.7766063 -0.3433841 0.9281843 -0.78812754 1.2730414 2.6086864 -2.5470355 1.2717879 2.00256 1.8741976 -0.38584137 -0.892902 0.7099433 4.454742 -3.818537 -3.6206822 -1.8748305 -0.2509785 -2.4472806 0.8041332 1.4425521 4.0972486 -1.7037742 -2.9533546 -0.41602463 3.2217171 1.2105049 -2.8892756 2.0937743 2.0538847 2.0979369 1.2916285 -0.5587368 -1.215903 -1.3672419 0.9134151 -3.2826843 4.058849 0.055387855 -1.4271567 -2.9492993 -1.2269471 3.412191 -1.911984 -3.8621547 -2.5680747 2.4907174 -2.6177974 0.5440992 0.6609382 -1.3787227 2.0759757 -0.96906555 -2.6909125 -1.7236303 0.83520067 5.0084276 -1.6510682 0.47402257 -0.47157556 4.0987687 1.7975854 1.8848573 -1.2205298 -5.0052953 -1.1933428 2.0431607 -2.907823 5.6003737 4.567934 -0.57209927 0.70728767 3.3945546 0.18728389 -4.6355114 2.1168633 4.7639923 -0.36762092 1.5562747 -1.4121085 5.5320435 0.34300253 -0.31394777 -1.1967162 2.1028519 4.678121 4.1202636 -1.5722842 -0.28916323 3.6371293 -0.8652412 0.723629 -0.3244457 2.084134 -6.503437 -1.2744429 1.263587 -0.6072718 5.8728185 1.2224456 0.6645832 -1.9276239 -2.1914465 0.51916534 -2.6130219 -1.5068368 0.9421617 -5.2164135 5.2871037 1.6954333 -1.781187 1.1445148 -2.6396942 0.8452302 1.874625 -1.7422305 1.2931175 -0.8339541 3.3315766 3.286697 0.59949446 -2.7551057 1.4991599 -0.49725536 -2.0026689 -0.46285 2.291968 -2.0359225 -1.9460437 1.1236321 3.515696 1.8455373 4.9652286 5.253483 0.5117225 -1.2583168 -3.2934332 2.409292 2.0454948 0.08578275 1.0961503 -1.0583938 -0.42707968 -0.2804919 3.3786104 2.1518762 0.6850466 0.0114849135 1.4655527 -1.2284886 1.0395405 2.0287404 1.1967902 1.6901443 0.7972637 1.8415362 3.692106 1.7307476 -1.7912672 0.37283733 0.48143417 0.7232514 2.929656 -3.161922 -0.7675417 0.7277504 -6.292275 -2.010907 -0.7659499 -2.6329587 -2.566669 2.2392519 -1.2691216 3.421505 -0.5197399 -0.23872639 3.5850494 -1.2437757 2.0182507 0.41975015 0.9832598 0.04598897 2.8241546 -2.3984256 -1.9473659 -0.5055323 0.27980983 -2.7625566 -0.91922635 1.387064 -2.8424292 1.5028713 4.134319 1.9563804 0.9749018 4.8062773 -0.37316412 1.7521167 2.659937 -5.4703355 1.507243 -0.5716297 -0.26418114 -0.90093845 -0.9803083 0.31560934 -1.6599575 0.5091891 2.2926667 0.7776559 5.5518885 0.35039502 -0.72253144 1.5429428 -0.016795173 2.0335264 4.87958 -1.468237 2.5222626 -0.5491189 -2.2976527 -2.1058636 -0.99881184 -1.8538723 -2.813395 0.91965544 4.804813 -2.4865558 -2.5029392 1.809929 2.2725062 -0.95441353 4.6462693 -1.9092913 3.1527631 -4.5787954 -0.59492767 -3.5832891 -1.2382915 -0.63691145 2.611886 -0.32950783	(3S)-3-hydroxy-L-enduracididine(1+) is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (3S)-3-hydroxy-L-enduracididine. It is a conjugate acid of a (3S)-3-hydroxy-L-enduracididine.
86290203	4.0101423 5.1618643 3.1594594 -11.951389 2.758202 -7.718401 -4.025573 9.572282 -8.933544 4.8189063 8.249745 -13.881218 1.7987915 -6.279837 -4.249882 -7.8830433 -3.077132 8.3447895 -12.106249 -1.6622386 -9.5478945 -5.501385 0.6907559 -20.629883 -2.7785738 12.232261 1.1102014 12.676321 -9.31079 -9.008888 0.52122235 -8.9274845 -1.3263208 9.427237 9.7176285 8.447215 -8.10742 21.679815 -3.135381 13.492524 -4.935681 -14.692507 -0.24223132 -3.9644861 -16.56784 -0.38929126 -4.7610707 5.16102 -1.5220873 10.04064 11.3050165 5.6136365 8.685478 9.463602 7.7954044 -11.112833 3.8408341 -3.8891416 0.35541216 -3.779388 -3.370042 -16.902533 1.6223491 18.964985 9.721729 1.608808 -1.1825242 -2.593156 6.2515616 -3.1237836 -0.30739743 -2.1578245 -7.9177704 9.231598 -4.6849833 0.139851 -1.23551 8.257217 1.4878286 2.1667023 -10.840056 -4.0395226 0.037820883 10.069515 3.9104252 -0.55535245 5.4297366 6.100442 17.152388 -8.554254 4.192876 11.311889 8.017155 -1.5595186 0.73380136 -1.6083909 2.8831396 -1.0360254 8.475621 11.220559 8.557533 7.3728437 -7.900442 -1.7473283 -15.267118 8.638571 2.9306655 1.2465937 4.988795 15.092779 -7.2884603 8.989671 -12.681581 -2.0018225 1.7830588 -0.90835655 -0.8966007 5.2881203 9.73587 14.028155 18.378395 5.348257 -10.733326 -1.8041526 4.701366 -21.648787 11.095643 16.833199 3.0036616 8.6883 18.621988 -11.261065 -6.649133 6.8141017 10.1364975 -3.6922886 7.3636856 5.0577745 21.43409 -1.5552571 -10.878923 1.7984811 0.29667547 8.344328 16.617332 -22.979355 -7.356581 16.003756 -11.367416 3.1016405 4.5204372 0.23526877 -10.775189 3.866293 -8.208136 5.1129766 10.114072 15.808638 22.209457 -0.43595344 -16.388205 3.6093392 -8.799577 -12.508488 11.04549 0.22556746 8.961208 14.499461 -8.171031 11.839084 6.5426164 13.538494 -3.3434937 2.593778 -3.8101277 -2.1139984 20.713873 8.279989 -19.252693 -21.991964 4.0343466 2.131102 -7.3635197 3.2299795 11.163378 7.1084075 -4.5612655 2.249895 8.667087 15.036853 4.3426337 21.144617 -5.0215263 -0.7218274 -2.9336627 1.5352049 1.9414271 11.510081 7.7570076 2.0264719 -12.324106 -1.6385465 5.722379 6.9042983 2.549733 -12.3850155 2.3031561 1.4300804 0.6500358 2.7480476 -7.8672185 -1.8200635 7.894108 -14.587114 0.99023515 -2.1349986 -12.410966 -3.965878 13.750313 -4.9273458 -5.438007 9.180268 -9.239879 7.871736 -29.03881 3.6225119 -7.1728005 0.94336027 -11.676522 11.150818 0.24186659 3.2171917 -10.145652 -8.671936 2.782804 1.7781187 19.16922 0.12670623 -6.0379915 3.0110846 -0.8221767 -4.509444 4.769151 -3.8975315 5.2902174 4.029849 4.8179216 -3.3389542 -7.1242743 10.628755 10.175193 -1.9491115 -3.0663047 3.066147 2.0308602 -3.77085 10.32008 -11.166313 -10.247034 -7.2229347 3.3633912 -9.357272 0.0655704 -6.6542335 9.516807 0.7734833 -0.06638038 -10.529601 12.370423 -5.2372847 -8.754555 -6.4051995 4.719227 5.66723 1.5675565 16.214367 -5.771187 -6.9147015 10.024016 -7.205885 -9.094468 -1.951657 -4.8823357 -4.8145924 13.325593 6.8398275 2.9681656 -3.0961027 9.324142 7.369884 14.862557 5.2712836 9.366874 -0.782483 4.9553723 -13.449701 9.163936 -0.7844571 7.2424784 8.9947	13-PAHSA(1-) is a long-chain fatty acid anion that is the conjugate base of 13-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 13-PAHSA.
86290196	4.0101423 5.1618648 3.1594594 -11.951389 2.7582016 -7.7184024 -4.025573 9.572283 -8.933543 4.8189063 8.249746 -13.881218 1.7987915 -6.279837 -4.2498817 -7.883044 -3.0771322 8.344789 -12.106249 -1.6622386 -9.5478945 -5.5013847 0.69075596 -20.629885 -2.7785738 12.232262 1.1102014 12.676321 -9.31079 -9.008889 0.5212225 -8.9274845 -1.3263208 9.427237 9.717629 8.447215 -8.10742 21.679815 -3.135381 13.492524 -4.9356804 -14.692507 -0.24223131 -3.9644861 -16.567842 -0.3892913 -4.7610707 5.16102 -1.5220873 10.04064 11.305017 5.6136365 8.685478 9.463602 7.7954035 -11.112833 3.840834 -3.8891418 0.35541236 -3.779388 -3.370042 -16.90253 1.622349 18.964983 9.721729 1.6088083 -1.1825243 -2.5931559 6.2515616 -3.1237836 -0.30739734 -2.1578252 -7.9177704 9.231599 -4.6849837 0.13985103 -1.2355101 8.257217 1.4878286 2.166703 -10.840056 -4.039522 0.037820965 10.069514 3.9104245 -0.5553526 5.4297376 6.100442 17.152388 -8.554254 4.192876 11.311889 8.017154 -1.5595187 0.7338014 -1.6083909 2.8831396 -1.0360254 8.475621 11.22056 8.557535 7.3728437 -7.900442 -1.7473283 -15.267118 8.638571 2.9306655 1.2465937 4.988795 15.092779 -7.2884607 8.989671 -12.68158 -2.0018225 1.7830588 -0.90835655 -0.89660084 5.2881207 9.73587 14.028155 18.378395 5.348257 -10.733326 -1.8041525 4.701366 -21.648787 11.095643 16.8332 3.0036616 8.6883 18.62199 -11.261065 -6.6491337 6.8141017 10.136498 -3.692289 7.3636856 5.0577745 21.43409 -1.5552574 -10.878924 1.7984811 0.2966758 8.344328 16.61733 -22.979355 -7.356581 16.003754 -11.367416 3.101641 4.5204372 0.23526876 -10.77519 3.866293 -8.208135 5.1129766 10.114073 15.808638 22.209455 -0.43595344 -16.388203 3.6093392 -8.799578 -12.508488 11.04549 0.22556742 8.961208 14.499461 -8.171031 11.839084 6.5426164 13.538495 -3.3434935 2.593778 -3.8101277 -2.1139984 20.713871 8.279988 -19.252693 -21.991964 4.0343456 2.131102 -7.363519 3.2299795 11.163378 7.108407 -4.561265 2.249895 8.667087 15.036853 4.3426332 21.144617 -5.0215263 -0.7218275 -2.9336624 1.5352049 1.941427 11.510081 7.7570076 2.0264716 -12.324107 -1.6385463 5.722379 6.9042983 2.5497327 -12.3850155 2.3031554 1.4300804 0.65003616 2.7480476 -7.8672185 -1.8200635 7.8941083 -14.587113 0.99023515 -2.1349986 -12.410966 -3.965878 13.750314 -4.927345 -5.438007 9.180267 -9.23988 7.871736 -29.03881 3.6225123 -7.1728005 0.94336003 -11.676522 11.150818 0.24186653 3.2171917 -10.145651 -8.671937 2.782804 1.7781187 19.16922 0.12670639 -6.0379915 3.0110846 -0.8221767 -4.509444 4.769151 -3.897532 5.2902174 4.029849 4.8179207 -3.3389542 -7.1242743 10.628755 10.175194 -1.9491113 -3.066305 3.066147 2.0308602 -3.77085 10.32008 -11.166313 -10.247034 -7.2229347 3.3633912 -9.357272 0.06557047 -6.6542335 9.516807 0.7734835 -0.066380456 -10.529601 12.370423 -5.237285 -8.754556 -6.4051995 4.719227 5.6672306 1.5675564 16.21437 -5.771187 -6.9147015 10.024015 -7.205885 -9.094468 -1.951657 -4.8823357 -4.814593 13.325592 6.8398275 2.9681659 -3.0961025 9.324142 7.369885 14.862557 5.271283 9.366874 -0.782483 4.955373 -13.4497 9.163935 -0.7844571 7.242478 8.9946995	5-PAHSA(1-) is a long-chain fatty acid anion that is the conjugate base of 5-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 5-PAHSA.
91853797	-3.0156386 5.6804214 3.5641901 -0.6514531 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491925 -9.85235 -4.6197805 -7.0799866 1.8131325 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.540404 -1.3663774 1.1469702 -2.9379935 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.360733 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.485527 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575234 -0.31283566 3.6748881 -1.4741966 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363133 7.9330134 3.0964508 -1.5401484 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112284 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.599884 4.240383 19.136164 -6.9346957 -6.9823737 14.022782 -11.135212 1.7245347 7.4723024 3.354646 -8.94769 3.8204677 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.11566678 6.7783012 2.022514 -1.7408845 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.9268894 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.262736 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139659 3.34362 3.1219788 -5.7398686 5.0520372 5.6644063 6.941477 0.3446012 -12.434986 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347847 0.9374967 0.6401539 1.1638668 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.8830566 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.9872847 -4.9175014 -3.110266 10.607903 3.3706925 4.9934726 -5.549119 15.249858 -1.4909295 3.4862492 -13.641368 -1.9073099 -2.919517 7.5373664 3.6764088	Alpha-D-Manp-(1->4)-alpha-D-GlcpNAc is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-alpha-D-glucosamine.
132282539	3.9414089 8.23307 -0.6037671 -3.6956348 -3.5654385 -5.629212 -7.5313644 1.6426785 -8.128899 9.217675 10.014771 -5.408495 3.9597208 5.763978 3.2150218 -5.085373 5.3936214 4.968692 -10.858329 2.8165507 -2.9909225 -4.324737 -1.663974 -6.3834887 -3.8058312 4.2993417 2.3384297 10.930491 -2.5398014 -7.325964 -1.9763719 -6.0530143 -2.4298484 5.010304 11.923488 5.6181574 0.002413869 6.6382766 0.23115444 4.087741 1.3948851 -5.9391084 2.2211626 -2.6890328 -5.993575 1.8190559 0.53715265 -0.024579242 -2.65211 2.754255 9.143835 3.4144363 7.522322 5.5114756 1.0544724 -2.9886394 -1.9513658 -2.073246 0.015514135 -3.2748723 2.1425693 -5.827904 -3.472708 7.194238 1.6446114 0.9512489 2.605161 1.4484482 3.7459116 -8.222826 4.9827614 0.11302742 -4.32387 -0.9142827 -0.7633009 0.2610712 -3.0189798 7.805229 3.4895594 3.3160174 -1.5742421 -0.9544654 2.5995536 8.147954 2.0654755 -0.76057434 -1.8425825 -1.3366054 8.054892 -7.4662848 2.4420252 3.1367211 6.432523 -2.362521 -3.417943 0.70067644 -1.2121475 0.81046826 -1.0586319 0.7858376 1.5644104 -1.9449327 -6.355609 -1.0863361 -3.568105 4.411603 0.18226837 -1.5836124 2.8239524 4.9745145 -4.9435496 -0.6235356 -9.853466 -4.8336964 0.20335071 1.8781029 -4.3610206 4.1377845 5.7166586 7.338468 11.04586 -2.0687938 1.9066129 -0.22735919 8.421051 -15.676297 9.621826 9.869038 -3.803193 8.857429 9.508884 -5.0839686 -4.831761 1.1246427 8.230365 -1.4510204 3.9063513 0.73293513 8.651621 5.8683634 -1.6156517 -0.37139365 2.1932976 5.748691 8.222635 -9.889127 -3.293004 6.4534717 -5.7881165 -1.9564575 0.20502383 -3.9036138 -11.834331 1.3392891 -1.6920639 -1.3218921 1.2570865 5.861919 9.7963295 -3.7141666 -8.768807 6.484157 -1.6751738 -5.0124283 8.216268 -1.2972351 2.9353633 8.392458 -4.741375 3.3947654 -0.36943266 6.5302706 0.6217967 3.1278327 0.6568167 0.9689491 7.4541845 1.7668207 -2.875217 -0.91497064 2.909689 3.485462 -5.7489934 -1.983424 5.0894837 -0.21265998 -6.849993 1.2768888 2.1389909 5.061553 3.3430762 9.060232 1.3675711 -0.8243638 0.3413946 4.452217 7.216451 3.0314314 4.3990965 2.7534485 -0.07737702 -2.020118 1.6481788 1.6449908 2.1715176 -2.3412697 1.7164714 -6.895306 3.6063156 -2.1292133 -2.8390503 4.8410807 6.92907 -6.894991 4.930599 -4.0992656 -0.17390823 -6.216569 3.167629 -4.092236 -1.3519465 4.4293685 -5.493365 3.2064128 -12.511763 1.7663885 -4.191223 -2.7370126 -3.422646 1.6232176 4.910412 3.1762345 1.8952118 -5.5971165 2.2438579 -0.55181795 8.002265 -4.35439 -5.2497888 -7.664545 -3.4178233 -3.4774528 -1.826397 -2.3345218 -1.3246503 2.5618382 -0.6316715 1.2479079 -5.02196 6.4278193 8.4579315 3.3932986 -1.6151937 2.1518195 4.196074 -3.710073 10.155559 -2.1075888 -7.2556767 -6.43496 2.9665685 -5.00347 -5.013237 -2.1659265 -1.8310986 2.026134 6.058482 -3.5884826 6.1718683 -0.42059812 -4.353372 -1.3757856 0.756812 4.041523 -0.55925405 8.234261 1.8138118 3.2226388 5.0543895 -5.4102488 -8.263721 4.5964327 -3.10122 2.564654 6.665995 4.802277 -0.33154023 -2.5409672 6.5073133 6.7169065 2.8686383 2.6842818 5.431085 -0.8377149 3.0301106 -1.8574061 4.0970397 0.8313985 0.7509086 2.9904642	15-deoxy-Delta(12,14)-prostaglandin J3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 15-deoxy-Delta(12,14)-prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-deoxy-Delta(12,14)-prostaglandin J3.
46173313	12.013147 37.67696 15.809782 -27.398783 -4.000202 -56.60663 -4.611364 20.85686 5.9594197 19.398737 22.611057 -32.14091 -16.05917 -1.5918305 -1.6225482 -14.587485 7.309483 1.8611267 -68.09528 28.598606 -37.406757 -52.98585 -27.374102 -45.1268 -25.803219 25.20415 14.133913 39.37512 -16.317865 -30.921547 7.333053 -30.049032 -6.3649335 35.92503 50.6609 17.853716 -19.002779 60.939976 -10.757603 22.364971 -35.123528 -5.376751 4.0535088 -8.40466 -36.588966 -1.5287346 -7.6336327 20.37704 -14.599311 50.605774 44.220722 2.8106446 33.74499 20.941265 37.05352 -12.910069 4.9549026 20.271887 -11.515464 -14.342133 14.433128 -46.726967 11.2409525 56.625446 4.8887234 -0.6525086 18.211279 -0.16322285 14.608218 -17.45187 -1.712672 6.527862 -42.02119 21.125456 -7.725386 -3.9448197 -35.17201 37.19494 5.5508842 16.957045 -43.109657 -27.158009 -6.517549 20.9104 19.304409 -17.37916 29.942135 20.831745 53.6835 -14.330732 5.1334753 14.995338 7.0332966 6.0705585 -7.142922 5.6644835 26.148066 -2.7627206 7.4196815 7.2581606 38.43543 8.632013 -42.179943 -13.042068 -9.804327 15.294024 -5.539454 2.1772504 9.610506 42.344215 -32.6031 15.390147 -16.995525 -1.7645855 42.21037 -14.919818 -14.253987 17.887035 40.94186 33.224453 45.416897 13.905125 -52.849987 -11.755317 26.300325 -69.44775 50.20502 55.2662 -18.626532 32.019066 33.893143 -3.593001 -47.925407 45.052387 63.26421 -4.3192925 20.865206 1.7307333 74.65112 21.48924 -27.291788 -2.461405 1.0613298 28.460825 71.49358 -63.634632 -19.400623 61.529842 -34.90488 8.248826 17.896732 15.000856 -44.518986 8.327254 -5.4194913 24.818165 57.454174 54.024742 70.702866 -10.310099 -60.117794 3.8805807 -36.570915 -23.096996 24.728518 -13.0377865 72.563675 31.1152 -43.45499 20.464514 25.51028 46.415634 16.784103 -5.7877183 -15.430643 1.2760305 71.68192 47.731873 -30.943768 -41.662655 -11.8942175 3.8751137 -37.754505 10.328209 23.16858 8.077739 -5.953933 -4.4415293 31.063965 26.867064 26.660213 52.69366 -0.3719749 9.768301 -3.6190324 17.36406 19.864906 19.572193 13.931166 4.7734914 -25.159817 -4.6453357 25.380444 40.840088 21.919182 -19.142504 8.646205 -1.7629962 9.429972 26.798843 1.6930325 -10.177376 -4.4332395 -24.903414 -7.131618 9.250641 -26.804071 -8.711423 38.001686 -14.414386 -9.963528 15.050904 -18.3226 38.40851 -67.008156 -16.954401 -29.34197 16.56596 -16.476688 30.703255 3.5723274 18.024591 -9.779114 -16.031673 10.269439 -1.9065793 53.134773 -0.78154624 -39.96241 -18.443033 2.7084708 -8.067711 5.4585667 -14.525784 37.87011 4.726651 1.8568792 -14.461279 -19.28181 11.797677 31.7894 8.3366165 -13.38128 16.93965 9.3824415 8.9535885 21.064238 -47.069546 -21.969866 -2.1260324 -7.1105866 -27.066696 8.649615 -14.933909 23.968502 -8.225318 12.0505 -8.469476 42.497192 -19.745739 -5.074503 -1.916233 4.24739 7.5708623 41.58171 50.144066 -11.724557 -30.674591 24.216463 0.81577605 -13.415014 -8.328542 -9.007687 -1.2598109 41.567043 -9.798317 -7.9775367 -10.268967 32.84921 9.485633 41.825253 -12.422791 58.9972 -12.808144 9.565722 -62.486877 1.2711837 -9.234143 31.494509 31.06654	(KDO)3-lipid IVA(7-) is (KDO)3-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is a conjugate base of a (KDO)3-lipid IVA.
6423	1.3714548 3.4692812 0.005310416 -0.3664667 -1.1443524 -1.2309867 -1.8102523 -0.07138608 -0.8031811 0.9059736 4.8697395 -0.4872264 0.27729052 -0.34410894 -0.35482472 0.80675054 0.45485675 0.16679317 -4.2046146 2.1691082 -4.088207 -2.3104157 -0.06037295 -1.1395992 -3.7753875 0.11775196 -1.4250035 2.3262026 1.0285342 -1.0695789 -2.8590329 -1.3127328 3.1703286 2.8846037 1.0078908 2.8113751 1.781841 1.0929632 1.2518568 1.5766766 -2.6513197 -3.7700472 0.05708614 -1.184043 -0.5333797 1.1504925 3.1131456 -3.633947 -3.117614 -1.952462 3.011477 0.29341555 3.0719047 1.1510073 3.200616 3.4349446 -0.9991076 -0.22687641 -2.9786084 -0.19918844 2.2296102 -0.13110909 1.6386341 1.7969635 0.50855434 1.4173073 2.2954836 1.4340594 0.5540865 0.43074015 0.5244423 1.5981462 -0.32772636 0.16597755 -0.73622835 -0.46696353 1.3465855 0.51324075 4.07362 -0.33183917 0.20118938 -2.1930878 0.29420045 -0.38343334 0.40524566 -2.7073212 0.51680815 2.3004916 2.1588774 1.9478998 0.33343446 -0.9752165 0.36235845 1.186494 -2.9741457 2.4745622 1.1122941 -0.63964474 -0.4762783 0.66589236 3.4240112 1.4713069 -1.0251657 -1.1845795 -1.6684355 -0.48065263 0.093107 1.3365142 1.8120782 2.6829572 -2.7113209 -2.3351462 -0.44822347 -0.908329 -1.4827626 0.9999465 -2.604502 -0.56895554 -0.5763571 0.011019498 1.716888 -3.0958235 -3.2204816 -2.6844978 0.37743914 -0.85180116 2.2626433 1.2685285 -0.18933365 1.3904696 -0.6580964 -3.9778402 -3.714844 3.429892 1.0260409 1.5356611 2.6436706 -2.3420458 2.4283807 -1.5607069 2.387144 0.18811563 0.8420108 1.3208259 2.5178478 -2.4390032 -1.2264626 5.067862 -0.6903938 -0.84861577 0.12952918 -1.1857231 -0.503151 -1.1030747 1.3886079 1.060502 2.7035882 -0.10235047 -2.5297859 1.4258196 0.33454713 0.14196555 -3.8056438 0.45158863 -1.0996703 -2.3560848 5.06403 2.5509155 -3.0532894 -1.6086301 0.62058276 1.1714183 1.8475908 -3.1266592 3.187457 -2.29915 4.3724174 -1.1352605 -0.3135925 1.2850672 0.36405432 0.52850896 -1.298967 -1.5947906 0.3016919 1.864236 -3.1096866 2.1627781 0.80827445 -1.7161275 2.972407 2.9133563 0.0034271441 -1.5675497 -2.5054536 0.67529446 1.9701906 -2.7550583 -1.0763998 -0.030427165 -1.6332068 -1.9757434 2.8289318 1.1210312 1.1026478 -0.2686544 -0.57290524 -1.2437322 0.78201616 0.74433994 -2.3052368 2.6850834 1.5112139 1.3797107 2.1368122 -1.0243707 -0.84203 0.46422273 -0.76687384 2.3391259 2.5684276 -2.8731904 -0.76156425 -0.6480613 -0.42306468 -2.0870783 2.6476362 -5.60612 2.4768 -1.9957869 1.9272617 2.8099556 2.369409 1.7643299 1.2407593 0.8208073 -0.70951223 1.1123908 -0.5257203 2.1776268 1.400891 -2.7092748 -1.0714247 1.8918262 -0.7843705 -0.39715117 2.8252606 0.82270557 -3.7792416 -0.18331835 -0.3709385 3.14449 4.1439514 -0.48612204 -3.0108047 -1.988599 1.504453 -0.8208692 1.2947917 -1.6558152 1.1306766 1.2933233 1.2443094 0.10487628 -0.33998144 -2.406424 0.6848283 0.66124654 2.2807643 0.99327075 0.45484486 -0.09337505 2.9083283 1.9697121 5.1669326 -2.8660853 1.6886243 0.9382626 -1.3058841 -0.2695898 -3.2556329 -1.9909167 -3.8923118 0.81389034 1.3411193 0.20899826 -0.6651691 -1.4391366 -0.6520287 0.09607002 3.122212 1.78401 -0.114010766 -3.6273475 4.132134 1.5689538 -0.0034486726 4.3937483 1.7029914 -1.3537794	Chloropicrin is a C-nitro compound that is nitromethane in which all three hydrogens are replaced by chlorines. It is a severe irritant, and can cause immediate, severe inflammation of the eyes, nose and throat, and significant injuries to the upper and lower respiratory tract. Formerly stockpiled as a chemical warfare agent, it has been widely used in the US as a soil fumigant, particularly for strawberry crops. It is not approved for use within the European Union. It has a role as a fumigant insecticide, a nematicide and an antifungal agrochemical. It is a C-nitro compound, a one-carbon compound and an organochlorine compound.
5074	3.2671 12.539221 -8.008281 -4.8466907 2.6000552 -6.6369123 -14.048987 7.7156677 -6.933278 6.069644 7.226342 -11.015207 -0.14957581 19.006166 1.2152479 -4.55596 7.502916 2.9142613 -10.269977 7.453498 -9.099131 -0.7763887 -5.5960536 -10.687432 -0.1645332 -0.51798016 0.16711767 12.007995 -3.365851 -4.8327546 -1.4288054 1.2383757 3.987918 6.9451075 0.0965665 4.6544228 9.3260355 3.3154562 -3.9345453 -3.5618985 -4.6640177 1.9173281 6.755149 -5.360991 -5.7346406 -2.7099798 12.3159685 -10.151624 -1.4731258 -0.52317697 7.967142 2.0133424 5.196113 3.8241017 -6.0961967 -0.1233922 -3.498175 -11.23903 -6.9629326 -1.2065206 2.376784 -2.2560852 -0.85578763 3.0379949 -2.0910394 3.088552 -2.3756852 0.29797083 -0.6459643 3.7778478 0.38466597 2.3563762 -2.6600485 -1.8209033 -3.2268093 -4.1261377 -3.1863968 10.81211 14.62588 9.398702 2.5015864 -8.692276 2.7027738 0.8280387 -1.3169818 -4.4324803 3.980725 0.87741256 15.862199 -6.137298 -6.629031 -10.149668 -0.26066068 -0.29102892 -2.454346 4.870655 -1.0289011 -2.0470748 -9.165538 3.2033427 -3.0510345 -10.500385 -9.419124 -3.9239502 4.252696 4.2999234 0.5365249 -4.693963 -0.7722847 6.246357 -4.5125146 -3.8153524 -6.0788617 -5.3601236 9.320053 -7.9280934 5.582437 2.700593 0.8081573 11.035425 4.538224 -5.0118985 -8.54555 -0.81324565 10.050291 -9.033039 11.740047 8.304635 2.4054112 7.833783 10.985668 1.0275828 -16.547731 3.7552035 13.813976 3.5787687 -1.1662962 -2.9320307 2.6912906 8.562367 -5.361827 1.6310157 2.3205822 6.724798 10.122879 -9.0924425 -5.3058195 6.932467 -10.803933 4.394942 10.227246 -8.791942 -13.324807 2.1547709 -4.5494695 -3.4007318 7.472456 3.7382605 2.4719648 -10.808569 -0.9765658 -2.5873377 -11.257202 -5.731058 2.621624 -8.725457 15.394257 3.6930122 -2.1128404 -2.4772785 -2.0336099 -6.394254 12.877401 -0.60230863 5.2832723 -5.8870454 4.9755964 -0.21060088 -7.527798 2.755801 15.044318 1.5071567 -6.110977 -5.008659 9.59604 -0.39545593 -9.636627 5.22041 -1.4344559 1.3188032 17.553904 -2.6676545 -0.2792139 -4.852798 -7.6652308 -4.707812 1.9494389 -2.1595976 -1.9307714 1.1330467 5.2669697 -13.073665 1.5589998 3.0075982 2.435029 6.6415353 1.9220735 -5.484767 11.029067 5.5081625 -0.5812992 11.380766 6.51518 5.787659 9.564193 2.6968992 -1.80272 1.8766539 -6.212387 -3.8811762 6.641452 -15.5515375 -12.346747 -6.8892293 -11.443971 -0.7652149 8.302014 -5.348887 4.0083146 -5.9050226 3.292464 10.676711 4.8076544 -5.691998 -1.60938 2.7322292 -3.384416 3.9714506 5.1227703 -2.0790308 1.765478 -11.398349 -9.680383 3.2868693 -4.0427833 -3.388755 9.584928 4.925196 -7.6102614 3.0281794 7.180203 11.16769 10.561761 -1.1225264 -9.965877 0.66041994 6.4733214 -5.659124 1.8410546 -12.531795 -3.7066689 -2.6866217 -9.010699 8.267481 -11.665832 -2.7806447 -3.9313605 0.41104853 1.266757 7.5535355 2.5729527 0.7235465 2.560593 10.389919 16.544004 -9.834747 2.2307892 5.359283 -4.891287 -2.1255405 -12.532964 -7.79895 -7.0342007 8.291872 3.0182374 -5.1886225 3.8729692 -2.8113933 3.657228 -1.0123844 1.4957683 1.4740273 12.401297 -4.4466963 2.2694347 -10.516739 2.4926178 3.3662198 0.81646866 6.3903456	Ritanserin is a thiazolopyrimidine that is 5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one which is substituted at position 7 by a methyl group and at position 6 by a 2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl group. A potent and long-acting seratonin (5-hydroxytryptamine, 5-HT) antagonist of the subtype 5-HT2 (Ki = 0.39 nM), it is used in the treatment of a variety of disorders including anxiety, depression and schizophrenia. It has little sedative action. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an antipsychotic agent, an anxiolytic drug, an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an organofluorine compound, a member of piperidines and a thiazolopyrimidine.
86289278	11.019714 29.008604 5.639922 -10.447337 4.110261 -29.277182 -10.783125 13.200891 -6.688351 21.02349 31.91658 -17.958014 5.946191 12.827978 9.917936 -10.829501 15.280056 5.2507734 -44.36116 18.453432 -17.105173 -17.11093 -17.298925 -21.443537 -22.701328 9.693425 7.7583237 28.377178 -10.762583 -18.60443 -0.0027498528 -4.0711803 -2.099426 17.616266 35.020805 14.836922 6.5010653 23.000397 2.5081484 6.0500917 -7.397617 -7.596155 -8.077739 -8.425479 -23.63133 4.3339686 7.567913 0.5727233 -5.735569 11.120675 28.043182 6.2298265 17.310415 15.586375 18.198503 -9.392038 -1.6222757 1.8732188 -6.889784 -17.345375 5.426162 -18.224367 8.894614 26.30572 -3.1026194 0.6895349 8.442068 2.4817243 10.28576 -9.962943 7.2940025 3.9018278 -23.934864 8.555613 -1.0172434 7.589659 -21.98583 18.367939 10.511809 10.033434 -10.229426 -5.9978056 2.5614095 21.601595 4.1465096 -3.2176824 6.829304 2.7009442 24.648092 -18.89539 -1.4512959 -0.45105863 15.96732 0.16442329 -9.8054 -1.8050395 11.923313 -1.5832151 5.1703954 6.2661643 13.879306 8.363583 -16.25234 -2.0432541 -7.011359 4.218015 0.5881082 1.1438813 11.742704 26.602966 -21.203817 -4.8286924 -22.73088 -10.018274 12.193687 0.13945416 -14.307186 11.95282 19.330894 21.121487 30.755442 -3.321911 -15.594655 1.5160177 22.92685 -40.00129 37.48815 26.918571 -11.047659 31.611843 19.847895 -6.744866 -21.986797 21.472326 34.25747 -4.9987783 11.388205 -1.4513768 34.594925 22.81588 -1.3811649 -5.651561 9.488233 19.187105 33.23584 -35.297897 -10.588322 34.578407 -29.441809 0.48092562 13.127659 -2.4616113 -31.902617 6.249222 -8.243732 5.151165 14.696302 26.983438 35.578217 -15.812155 -22.183704 8.576009 -20.546873 -12.202519 19.301542 -8.64732 29.520725 22.533466 -16.790758 1.2545028 4.1272545 18.327362 11.202862 -1.306679 1.7641257 -1.8161364 33.487423 9.48684 -5.6964226 -3.697783 1.6213444 0.50905323 -10.844671 -3.642227 21.381315 2.4313717 -6.445417 -7.3810773 4.9748945 2.8206336 16.525373 18.94897 6.894882 -7.0144606 0.9689288 15.679649 11.49112 -2.317711 3.9977481 1.923475 -3.072054 -6.8645835 12.972811 12.634565 6.732874 -0.9970082 3.4656508 -11.991582 15.415492 7.6194177 0.77852964 9.011112 9.859094 -4.4637327 6.6424284 7.591813 0.27660823 -0.6461535 15.473677 -5.596845 -7.3555913 2.3883579 -14.178478 9.926248 -28.704372 -3.037452 -15.137934 -2.126464 -1.0800222 2.5289323 6.3939347 14.328667 -4.8670526 -10.214769 1.9844838 1.2643034 24.21408 -8.586066 -12.629299 -14.593104 1.9288381 -1.0525087 -0.20860487 -7.949857 8.899014 4.9198184 -3.1813164 -7.0903993 -7.112305 12.549035 22.223269 11.11565 4.7289095 1.925026 2.6131134 1.3915538 14.152716 -19.952997 -15.22204 -9.124029 2.2395468 -12.882133 -10.187108 -6.5770526 6.4584417 -1.0900273 19.48487 0.16654277 16.880285 -7.5747075 -5.10822 3.750399 11.2928 -0.7631638 16.803211 18.480873 -2.6156383 -7.119912 8.576619 -2.315524 -5.846748 3.5019376 -12.528534 5.97313 17.322 0.02279982 1.8620636 -11.747217 14.710755 3.0945098 15.40658 -2.8790839 17.466932 -6.122144 6.51198 -14.38992 -1.9807827 10.222648 5.8768144 6.9081926	(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-coenzyme A is a 2,3-trans-enoyl -CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoic acid. It is a long-chain fatty acyl-CoA and a (2E,4Z)-dienoyl-CoA. It is a conjugate acid of a (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA(4-).
5281630	-3.224837 1.7520957 -1.5621992 -1.6676608 -0.40768948 -6.8261614 -5.298705 1.3542992 0.796868 0.44353807 8.3086815 -8.672882 -0.593842 13.758092 7.1618667 -0.25023428 6.075618 -0.1833539 -12.427665 5.7920485 -3.425514 -5.2517586 0.98535156 -4.8349814 0.8066573 -1.3885005 -1.4839014 8.583507 -2.4816334 -1.8469894 0.80447614 -1.1330736 4.9107237 4.209795 1.2780545 3.8717756 -0.05458732 2.4263878 1.6789049 -2.480463 -0.12953925 2.5358417 -2.198334 -7.742523 3.9086218 -3.7282393 7.571538 -4.8825684 3.517334 6.6759963 5.4814396 -1.465647 3.2101328 4.6881685 -1.2300247 2.1709168 -5.776743 -4.4481516 -3.9650965 -2.4781752 -2.9357655 -2.1531873 -3.0194995 2.8384683 -0.38921142 -2.5598612 1.5585331 2.0284305 0.068247035 4.6459274 2.7521186 -2.4877567 -0.67690694 1.6046147 -2.4887815 -4.3361893 -6.9536595 11.293648 7.6988897 7.873234 -0.04437153 -5.207835 -0.2917751 -0.2328938 1.4691621 -0.7728733 -2.1678238 -3.1543274 10.291072 -3.4668627 -2.1631331 -5.608675 0.5197693 -0.15510522 3.083383 1.5967369 2.438442 0.34976915 -2.7871075 0.049886897 -0.6877369 -7.4586983 -6.9114966 -2.0117385 4.1671004 2.9144444 0.9898745 -6.087945 2.8312929 -0.74555045 -4.699905 -1.4317728 -4.0204215 0.15770708 7.3715367 -3.7556312 0.7862561 -1.6394935 2.9370828 5.993519 4.881879 0.66408896 -4.900448 -2.009969 7.6063914 -7.2831573 5.6344485 4.4043374 -6.038125 2.6137767 3.0373168 1.5977062 -7.987447 1.859531 10.412847 5.4520164 -1.9421229 -3.1940973 2.7808928 8.286572 -3.9987473 -2.6169937 -3.0294802 5.176691 9.909032 -5.9294047 -0.9617973 0.6829547 -5.2974343 0.34816498 7.5944157 -2.2604423 -13.488733 3.3412178 -3.8880942 3.3033493 6.1718116 1.1169121 1.1015962 -7.794131 -4.0278583 0.83506256 -1.6631861 -4.025364 10.315889 -3.826693 10.211266 6.1263905 -3.462853 -3.8551245 1.7179191 3.245857 5.4308834 -2.2597167 1.7581224 -1.1622193 3.945098 1.1027611 -3.9039211 2.4554925 4.233143 -1.6244286 -7.5102167 -3.4439602 3.4870887 -2.811003 -6.112677 4.03575 0.26518977 1.2405869 3.9383407 -1.7033575 1.0531429 0.29583743 -5.751145 -1.0132489 3.0811024 -3.0870461 -2.0884347 -1.975093 1.57248 -6.6789317 2.1910768 3.0976849 -1.0488644 -0.18726674 -1.763331 -1.4934256 4.4151063 1.9725802 -3.5084515 5.0980487 -0.043237552 -0.46204633 3.6874747 1.5329267 -1.1596484 5.6904078 -1.5925224 -3.1821017 2.5614793 -7.906842 -4.9371924 -1.9054928 -5.742366 -2.30541 8.239144 -2.4460824 2.2943501 -5.2688923 4.587659 9.1135 1.8760469 -2.5355268 -3.7300298 -0.3885643 -1.8827039 0.8170563 -0.881624 -2.5662844 1.2256042 -5.6275296 -4.294447 -0.8021728 2.1671808 -1.0416622 4.007988 -0.4383869 -2.7169726 1.2001104 0.03844372 4.715575 5.23685 -0.16043502 -4.0951033 -1.048835 1.9039029 -6.1895843 2.1574037 -6.15877 -0.7728293 -5.381154 -4.884312 5.20433 -6.49105 0.38706857 -1.9764564 0.63105804 0.6360545 4.983789 4.921542 -4.428879 0.051821463 9.802169 9.732217 -1.8191142 5.0612187 4.906227 3.0896854 -1.6238499 -9.80867 -6.586438 -7.0767684 6.7894464 5.749265 -5.117351 3.8443682 0.25593567 6.847133 1.402252 0.9169985 0.8798997 8.226904 -2.7871902 2.3237348 -3.9090493 0.9821635 -1.6551977 2.3884604 4.7279053	3,5-dimethoxy-1,6-dihydroxyxanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted by methoxy groups at positions 3 and 5 and hydroxy groups at positions 1 and 6. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
71581185	2.9057252 6.4444017 3.2217896 -15.208968 3.0603228 -9.823198 -3.9338422 10.481865 -9.9699745 5.0171466 8.925779 -17.422585 0.32340187 -6.002296 -4.164637 -7.1339936 -5.033771 7.535246 -15.800534 -0.9937426 -12.34692 -7.7580805 -1.246392 -23.99333 -3.992326 14.319899 2.1489618 14.011548 -10.20842 -9.848756 3.3774426 -9.725782 -2.485349 11.102287 12.285642 11.105476 -10.766979 24.467077 -6.1079645 13.596749 -4.184572 -17.430819 -1.4007924 -3.8287568 -18.681046 -1.504367 -5.073867 7.3415256 -1.1184059 14.24849 12.356254 6.6050787 10.350143 9.820252 9.069239 -12.8051195 5.115078 -1.3009694 0.91365093 -6.276337 -4.1714344 -20.370316 5.3851423 22.82608 9.899039 1.4330236 0.13608406 -1.1374424 3.5003085 -3.2863433 -1.9267039 -1.7347529 -8.924281 10.083657 -5.2119174 0.008082762 -2.0328846 9.920221 2.1096334 3.5088878 -13.913343 -3.1589239 0.2847929 12.969293 5.3268795 -2.3717964 7.7387304 6.0597515 23.220528 -9.44309 3.813149 10.800101 8.5175905 -1.9816997 2.489941 0.31703424 0.99979097 1.4934882 7.311425 14.902837 9.610004 9.109262 -9.054541 -1.7738498 -13.86814 7.7546754 0.8177103 5.592309 5.819336 16.260105 -9.535706 8.608865 -14.477018 -2.8991008 3.1883085 -3.9066513 -2.588842 7.9591985 10.28535 18.42234 19.524694 9.05972 -14.250898 0.08612563 5.6684375 -24.514595 12.995656 20.40007 2.0102437 9.359266 21.902431 -11.587247 -7.656166 8.409451 11.39317 -6.0409718 6.9637814 5.363251 25.813559 -3.3042336 -13.419926 1.5919574 1.9040036 10.177127 20.153324 -27.664112 -9.353436 19.074705 -15.07251 2.3304746 5.6840596 -1.2272234 -12.629576 7.0714927 -9.3514595 4.94271 10.408186 18.338348 25.7114 -1.1815422 -16.727295 3.0939877 -10.863154 -14.5946245 12.663041 2.7393157 11.70832 15.298782 -7.785514 12.802164 5.7713876 16.78683 -2.8222697 0.8431865 -5.671552 -3.1859913 24.805872 12.270176 -25.47382 -27.107597 2.8774307 2.0563025 -8.344355 4.612243 13.662223 8.807333 -2.8156788 2.0768142 10.37065 18.537966 5.5250335 22.547394 -6.846239 -2.5124598 -1.080592 1.9747471 0.8924931 13.551735 9.691807 2.4390664 -11.438957 -1.5251962 6.808414 7.561448 3.158441 -15.09828 1.6376967 1.2077583 0.42315108 1.1903107 -5.6991587 -2.9328256 7.8184366 -15.557639 -0.94800824 0.05962529 -14.103898 -1.8907809 15.068876 -6.974108 -6.1230845 9.539483 -8.566606 8.194298 -32.39707 3.5629306 -8.885553 1.7738552 -13.760864 15.522887 -0.6277271 3.1868963 -12.288366 -7.8468356 2.9691749 -0.3170534 18.964643 2.12267 -7.658378 2.9296908 -2.3025603 -5.661902 6.769454 -4.889559 8.417019 6.991424 3.6544948 -5.807075 -8.013382 12.904393 11.352046 -1.3080084 -1.8531255 5.324395 1.8135325 -6.832181 10.5953665 -13.008523 -12.103234 -5.992618 2.8647132 -10.444798 -0.997764 -6.169893 10.254512 0.39298695 1.5954847 -10.876503 14.477493 -6.5628705 -8.934479 -8.085144 0.49779704 3.9893615 3.7214966 19.029408 -7.1008563 -7.0782275 12.181954 -7.781971 -10.736109 -1.2281176 -4.8494816 -3.5026932 17.490108 6.6655335 1.1616149 0.6929645 12.682947 9.910739 16.167894 4.369434 11.975976 -2.4568622 4.3839903 -15.90039 8.971684 -0.7952577 8.12375 9.762271	N-tricosanoyl-15-methylhexadecasphinganine is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite.
156391	-3.1577709 2.4734375 -1.4252863 -2.312967 -0.46927592 -6.240705 -3.9483407 1.4882731 -3.2589974 1.261906 5.2554 -6.921859 1.2058314 6.096362 3.4323301 -0.39707485 0.5422661 0.04526581 -7.6919384 4.095403 -4.6430016 -2.4498885 1.4804825 -5.5755563 -0.09121351 -0.40326875 -1.7938665 6.1992483 -2.6877816 -3.6535137 0.13836238 -2.1189513 2.6667442 3.8039172 -0.19771054 3.994083 0.34292576 1.9230151 -0.10850183 1.8160263 -2.1742287 3.019736 0.24400166 -3.9625483 -0.43608388 -2.7914653 6.431355 -3.0446255 -0.27637517 3.33832 5.0942187 0.150356 1.6036054 1.9020622 -0.50958604 0.14328334 -2.7618542 -2.359505 -2.6633606 -0.61158967 -2.8462691 -1.4276352 -0.86981213 2.8562353 -1.8294616 0.19280943 1.1211146 0.15158862 -0.048551768 1.9769996 1.0280449 3.085158 -1.4261304 0.9425482 -2.6593904 -1.4203069 -4.821067 5.450398 4.1688495 6.097948 0.72121656 -2.6135354 0.1859461 -0.20256785 0.31098446 -2.2695072 -1.1025015 -1.0244665 6.8387785 -1.2705097 -2.1256073 -5.2948017 -0.759298 1.9143481 1.3264872 2.0406823 0.7034947 0.09605424 -4.801535 0.09197298 -1.928174 -3.4276307 -3.711088 -2.199147 1.6120038 0.70369697 -1.302584 -4.762735 0.52518374 1.589376 -2.3541238 -4.1317167 -4.2985096 -1.179054 4.359168 -2.0270386 2.8132334 1.3463228 0.77171886 3.745179 0.98254776 -0.41989297 -3.320142 -1.3279388 5.368277 -4.9894147 4.4114 6.196519 -1.670712 -0.104789235 3.7316337 1.1906378 -6.392647 0.2613265 4.862566 2.9820015 -2.728046 -2.6384666 2.5797384 2.808696 -3.3018951 -0.20851871 -1.2640587 2.549257 8.211482 -5.8597765 -1.3738186 0.47904795 -3.8815973 2.0032878 5.6078715 -4.087831 -9.465448 2.2269673 -0.48677915 1.067795 3.3301055 0.022617295 0.8994498 -5.5246983 -1.5666203 -0.8433571 -1.7849479 -2.5726748 4.1435356 -3.1561596 7.3365417 3.805334 -2.5624905 -2.7416968 0.09258823 0.12129828 3.742464 -0.0567377 2.2354977 -3.2448125 4.5826483 1.1395589 -5.484639 -1.4963615 5.74222 -0.75702536 -5.086751 -0.8098809 3.9115272 0.7635071 -5.9149685 2.2125978 -1.0782788 1.1527685 5.4467564 -1.1890212 1.0388345 -2.3576598 -3.674737 -2.0815494 3.115078 0.041861057 -0.75555724 -1.453135 0.22015843 -5.1474557 2.0580142 2.5866337 -0.09407812 0.8709855 0.24880734 -1.0842457 4.8379626 2.7551603 -0.8434013 3.499421 0.039203733 1.1920824 4.0173464 1.8279566 -2.6158168 3.2464826 0.6678239 -1.9568481 2.2649043 -5.3461394 -6.1670246 -2.0476944 -6.469087 0.6139532 3.8010845 0.042325273 -0.31152093 -1.3321755 2.9320805 8.673114 -0.1763908 -3.2929285 -1.4075034 0.22110963 -1.5392741 0.9041407 0.8405183 -1.1253117 -0.14109755 -2.4256983 -1.43112 0.0034941658 -0.58183795 -1.943771 2.1459744 -0.027035989 -4.4086304 1.0738475 1.5810925 4.60447 3.434592 -0.18746638 -4.3575296 0.20563295 2.3774574 -2.420331 1.0064006 -3.3703017 -1.3877262 -2.9194252 -3.4476092 3.1098237 -4.6558743 0.33438477 -0.9775594 0.4219745 1.0636672 2.144457 1.6012264 -2.9280934 0.58251965 6.6598725 8.687257 -2.9698079 2.5376263 3.6574056 0.63044083 -0.95364505 -6.924148 -5.425383 -3.7625623 6.055228 4.291576 -2.4401076 3.26498 -0.7679901 4.2700667 -0.42157078 2.8420703 0.33949214 5.742889 -3.8518834 0.46502262 -3.9843426 -0.7783989 -0.5425965 1.9697069 3.6643238	Naproxen is a methoxynaphthalene that is 2-methoxynaphthalene substituted by a carboxy ethyl group at position 6. Naproxen is a non-steroidal anti-inflammatory drug commonly used for the reduction of pain, fever, inflammation and stiffness caused by conditions such as osteoarthritis, kidney stones, rheumatoid arthritis, psoriatic arthritis, gout, ankylosing spondylitis, menstrual cramps, tendinitis, bursitis, and for the treatment of primary dysmenorrhea. It works by inhibiting both the COX-1 and COX-2 enzymes. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, a gout suppressant, a xenobiotic, an environmental contaminant and a drug allergen. It is a monocarboxylic acid and a methoxynaphthalene. It is a conjugate acid of a naproxen(1-).
5318330	1.354015 2.3431776 -0.83757496 -0.20154378 -1.8411493 -3.8722053 -0.67400163 -0.40089583 0.46185893 1.2467587 -0.07717413 -0.8045635 -1.1171626 0.85008335 -0.19670025 1.8005912 2.6485777 0.2738029 -2.3904557 3.3728762 -2.443643 -1.9945643 -1.331672 -2.6802216 -2.0981913 1.1863488 0.58914894 1.6297991 -0.5713049 -0.15589046 -0.30019018 0.8998431 1.7150087 3.2857208 3.4990878 0.4625604 -1.2155241 0.8013276 0.012836605 0.971895 -2.010039 1.2685108 0.6804074 1.0049813 -0.30097887 -0.032254085 0.10458997 0.7504916 -0.8551844 2.2624874 1.0174471 -1.0265911 1.1621776 0.44384295 1.7968053 1.3949553 -0.27994132 1.83355 -1.3284596 -0.26677412 1.1257913 -0.9087765 -0.13867927 3.1692853 -2.5003293 -0.8183056 -0.063568994 2.748622 -0.09863159 -1.4468329 -0.11640198 3.5549085 -2.8110838 -1.4407189 0.5024861 -2.8899438 -3.143396 1.9654521 1.686787 1.4050875 -1.4806674 -2.3994157 -0.42895842 2.8310947 1.8693098 -2.131662 0.56172574 0.044535093 2.6671596 -1.3885472 0.582868 -0.12801269 -1.5519116 2.453542 -1.6739738 1.0767114 -0.5759134 -0.85095906 -1.3342398 -1.5876707 1.8342614 -2.5539646 -3.0101664 -1.0186698 3.923861 -0.15753616 -2.7325683 -0.8256425 -1.8324128 2.8143106 -1.243145 -0.48723003 0.98607177 -0.22599545 2.8814328 -3.991485 0.507964 1.6826427 2.3221245 1.809181 0.782889 0.32248783 -3.1150942 -1.6591617 3.0535228 -2.7832701 4.801683 1.8096386 -2.169932 1.8293072 0.8136778 1.039283 -4.1394367 2.9774022 5.070372 0.5908935 2.0967486 0.2836892 3.7700727 3.0785804 -1.4540379 -0.9736825 1.09156 2.4565492 2.8865323 -1.2081213 -2.5030706 3.538384 -1.8298632 1.6271458 0.33173916 0.92950475 -2.344117 -0.7115139 0.36294186 -0.5290378 4.9961224 1.0857155 2.6871607 -2.385338 -4.4437118 -0.1750994 -2.885113 -0.005503565 -1.7980142 -2.2682097 5.7713747 2.1514943 -2.3362205 -1.1099416 -0.9789322 0.9628171 1.8541527 -0.055092677 -0.08838093 -0.22697325 1.8884628 4.346116 -0.48373607 1.4512417 -0.4788335 -0.38329524 -3.2013912 0.71021074 1.9420209 -1.6617928 0.09721668 -1.3858104 0.89594656 0.25778374 4.0074162 2.1928272 2.0444355 -1.2691 -1.1171252 2.1967716 2.5606318 0.17343208 0.31743816 0.26132715 0.8390658 -0.14447707 2.0095968 2.4168634 0.46490946 0.8505446 0.9588004 0.3410699 -0.07214083 2.2305236 1.8913144 0.6341407 -0.3715869 -0.19649479 2.996254 2.094705 -0.5518563 -2.2127392 -0.46847662 -0.65146947 1.2772713 -2.117252 -0.93193275 0.5500323 -1.8534085 -2.9253325 -1.838821 0.3533175 -0.9005498 0.80113316 -0.298211 0.12405056 0.20505914 0.7916677 0.010097329 1.3782943 1.559247 0.8410024 -1.1164463 -1.2546082 -0.3580271 -2.232052 -1.9945011 0.6738108 -0.7579556 -1.2033643 0.5663892 0.872799 -0.53151184 -1.0953306 3.040996 0.9027241 -1.7956264 1.3879613 0.3408712 2.1124513 2.6529975 -4.209008 0.100127585 0.34027028 -2.9615445 -0.6854632 -1.593627 0.3946636 -2.8834789 -1.467459 1.4087763 -0.4898016 2.7847793 0.01713349 -0.78191096 1.0031623 0.16145274 1.5572463 2.4175467 0.50070596 -0.5725465 -2.1959288 -1.6160103 -0.8835168 -1.9168665 -1.1040294 0.75228816 -0.49969205 0.4965512 -3.6150217 -1.830756 -0.21570559 2.744371 0.024404228 1.4586146 -3.5583632 3.8755674 -0.4927208 -1.219296 -3.4044015 0.7379236 -2.0677643 2.3937144 1.3603216	4-hydroxy-D-proline is the D-stereoisomer of 4-hydroxyproline. It is a D-proline derivative and a 4-hydroxyproline. It is an enantiomer of a 4-hydroxy-L-proline.
25245028	1.8322757 4.3863816 2.0363777 -4.951031 -1.755194 -7.668361 0.19682379 4.4761147 -0.056780078 2.4910352 4.644871 -4.0005984 -0.7156519 -2.2713623 -1.6765411 -4.8307548 -0.5266173 -0.02920793 -4.729576 2.2227747 -5.915719 -6.0329657 -4.683891 -4.4109187 -3.6889772 1.7525475 2.54433 3.2063022 -2.9875844 -5.355073 -1.9054005 -4.287102 0.60752475 3.639419 4.2064447 3.1841793 -0.32275376 4.8503723 0.4103349 5.837841 -3.1348615 -0.107554525 -0.6486051 -1.9459021 -5.7600665 1.9130169 0.87204057 1.4727533 -3.2542055 2.1770458 7.68694 -0.58846873 3.3543844 4.177604 6.4562416 -1.561919 1.7515675 -1.0285436 -2.8932364 -1.0501467 1.4267354 -2.903575 2.357212 2.8596776 -1.7131774 3.8530834 3.1428478 0.28890768 3.2127626 -0.8452485 1.5517045 3.6672585 -6.906843 0.4516204 -3.348632 -1.1126281 -6.3113823 -0.11661945 0.6115091 2.2321343 -4.7222133 -5.442442 -2.8586342 0.9255307 2.2843013 -2.0466394 2.4570754 4.857193 3.4860523 0.5878676 -0.7688097 1.9166281 0.5155077 2.1442618 -3.2336247 1.1733159 5.37402 -1.7196635 0.072233915 0.19357008 4.014586 1.4273539 -4.304189 -3.4262693 -4.4591985 -1.9193386 -1.6970751 -2.9108632 2.1881177 5.8015018 -4.8691354 -1.8336183 -3.503558 1.6488842 3.650695 0.30791718 1.2083961 0.2236648 3.3817806 3.246414 5.8046064 -0.95049876 -5.787113 -1.1225865 2.378927 -6.538867 7.986992 8.021395 0.5056632 3.7930717 5.657519 0.70381486 -5.7508736 5.2409124 5.3828936 0.45109683 2.7453847 -0.6155869 10.246022 1.3496878 -0.5040138 -1.1247255 -0.57973266 5.4628987 7.2766128 -8.280399 0.24065255 5.9156556 -3.2292771 0.7603686 1.7314267 1.5333263 -6.389187 -1.3272197 0.7988515 0.99197096 6.1216793 4.332066 6.9387383 -1.06849 -7.910185 2.513473 -3.892818 -4.9093423 2.0639215 -5.627184 6.147704 3.6359496 -7.3158846 2.3645043 2.4814048 5.7223086 1.5433451 0.69588345 -0.7343155 -2.9245508 8.727225 6.7075887 -1.1410879 -7.09774 2.4996839 0.14376512 -4.2649875 1.4796942 1.4823515 0.38574645 -2.2602572 1.5313337 2.7173629 3.4508874 4.3500376 7.8074408 2.014482 -1.1601238 -3.9888704 -0.08673543 3.6010249 2.3235085 -1.1172725 -0.88299316 -7.148608 -2.2075253 3.2795424 6.0032744 0.53647524 -0.8256634 3.0073009 3.1020613 4.090803 5.2806997 -1.423825 -1.1100221 -0.05517766 -2.0618184 0.9324886 0.52834827 -3.9899971 -0.78472465 5.567733 1.6980399 -1.0052541 2.3138156 -4.8433285 3.2665865 -6.692952 -1.2006228 -0.316703 1.612953 -4.5940757 1.8809233 -0.25400543 3.0415485 -4.438866 -2.4422777 2.0638916 0.78701943 5.5038114 -2.6644158 -1.8033601 0.18200809 3.6028278 0.8911278 -0.5600576 -3.11499 3.5421295 -2.108659 0.0017088708 1.4860438 -1.2025443 1.4048988 4.525412 1.1459168 -0.43213394 1.3983437 -1.020943 0.56154525 3.7423244 -3.86485 0.608027 -1.5993643 2.0587833 -3.8813782 1.011386 -1.2249099 2.1812413 0.47199243 -0.5681962 0.8620583 4.339968 -3.6488533 -1.5607321 1.6178542 5.7808394 2.8102894 5.1154985 2.0168545 0.57669145 -3.4585555 -0.6359437 0.5209989 -1.9501913 -0.8957104 -2.7128596 -0.69473267 4.4668164 -1.5090499 1.6999104 -1.8446345 2.2756867 -0.15041481 8.932396 0.66657424 3.78354 -2.8370917 0.26457053 -4.649214 -0.8688533 1.0360404 4.8873715 2.999714	N-acetyl-L-2-aminoadipate 6-phosphate(3-) is an N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy and phosphate OH groups of N-acetyl-L-2-aminoadipic acid 6-phosphate; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and an organophosphate oxoanion. It is a conjugate base of a N-acetyl-L-2-aminoadipic acid 6-phosphate.
67178	-0.678061 1.1439259 -0.9038831 -0.46429443 -1.82822 -2.264523 1.3419254 0.7190377 -0.7097151 1.854915 2.5383675 -2.368618 0.7422675 -0.6052147 1.339221 -1.9905229 0.59852475 -1.5678501 -3.8027718 2.4944353 -1.7849622 -2.4478803 -1.5356673 -1.1651726 -1.5151259 0.554546 -0.45798182 -0.0045832694 -0.889012 -2.8365512 -1.6163461 -0.52760375 1.4275991 3.0997143 1.3625101 1.7799393 -0.8167149 1.3367933 2.4148753 2.458551 -1.9904325 0.20930849 -0.4115658 0.09118365 -1.7718058 1.7208326 1.9697772 -0.87325335 -2.9621348 0.7559205 2.6405668 0.60442305 0.8792746 2.5875301 2.1370559 2.0808058 -0.45416656 0.545843 -0.6043549 -0.9301684 1.6798501 -1.783766 1.1619802 1.173348 -2.297682 1.8291457 1.2697221 0.647096 -0.7377471 1.0231717 1.186403 1.1510503 -2.4105995 0.08853137 -1.1096512 -1.5380483 -1.1863852 -0.52360666 0.79997426 1.3461634 -1.0923307 -2.2620437 -1.5528891 2.333616 0.60313636 -1.5408666 -0.4692464 0.94871294 1.3833146 1.0417607 -0.14755878 -0.87430197 -0.2927919 1.5137194 -0.11916351 0.76656747 2.526623 -1.6621332 -1.0911453 0.106695294 1.7203573 -0.12760115 -2.281208 -0.8557138 0.38397866 -0.9188922 -0.69505006 1.1510562 0.14809987 1.3392262 -2.2353792 0.9512664 -0.3618452 -0.3864692 -0.33074072 0.04614546 -0.011153728 -0.3096947 0.36457524 1.798538 0.3686265 -0.26383135 -2.0361865 -1.6120869 0.28874797 -0.585739 1.4190478 1.837186 -0.80610013 0.82573223 0.7298814 0.1866208 -1.6643074 0.7497832 1.4995744 -0.45379353 1.3145453 -1.2062044 4.6422954 0.048187315 -0.8013471 0.5488981 1.0994331 1.8199086 4.037026 -2.3834553 -2.4839244 2.459544 -0.8196345 0.13991474 0.99159914 -1.1609529 -2.0445237 0.39257172 0.12415448 1.0360565 3.133151 1.4731075 1.0295539 -0.3255203 -1.6775609 0.45215827 -1.42682 1.1929379 0.92953813 -2.2246232 4.770935 1.6442249 -2.3630793 -0.5601567 0.6818104 1.1350567 1.6773295 -0.1216754 0.4514765 0.117079146 4.5720234 2.2474594 -1.4500245 -1.3206717 0.03160703 -0.8041259 -2.4070385 0.39338204 0.4867471 1.4678439 -2.1814406 0.405479 0.95305693 0.034847647 3.0766544 2.8071656 1.3436506 -0.8483083 -0.8347263 1.430435 3.106868 0.5188453 1.3171374 -1.1029099 -2.2020154 -1.2648656 1.875068 2.8184407 -1.0452265 -1.2697866 0.7280592 0.51210976 1.3098277 2.3256917 -0.13243668 2.1498187 0.32254446 -0.2049774 3.1285849 0.019682348 -2.976694 1.0144123 2.468354 0.8066095 0.29759437 -0.32173038 -0.609016 1.7364478 -2.2422302 -0.6762044 0.4230341 0.6353387 -0.78294253 0.7201091 0.38265547 1.973413 -1.1597961 0.4945047 0.112784944 0.17117149 -0.7146734 0.5050333 -0.9043431 -0.66814965 0.6132091 -1.0736135 -1.2390493 0.87222624 -0.21119502 -1.8811767 1.2761762 -0.66203094 -2.5966625 -0.012488037 1.3601004 1.0492524 0.79918516 2.2718327 0.13804582 0.24296132 1.322082 -1.5774387 0.34972122 -0.8759202 -0.2163102 -1.408099 -1.0540061 -0.010495817 -0.24192137 -1.2305847 1.9330231 0.71375 2.5966346 -0.70143324 -0.3630565 1.4156433 1.2555087 2.565472 1.817474 -0.20011503 0.14996952 0.9482244 0.3595553 -0.61822814 -0.77598035 -0.82761335 -0.65688574 0.20142289 3.6784875 -1.6585857 -0.5412807 1.4197916 1.3895249 1.0771612 4.1472454 -2.1385536 1.6228011 -1.4571388 0.5185871 -1.5737911 -0.104117304 0.24282596 3.531662 0.39555025	Arsonoacetic acid is an organoarsonic acid that is methylarsonic acid in which one of the hydrogens of the methyl group is replaced by a carboxy group. It is an organoarsonic acid and a monocarboxylic acid. It is a conjugate acid of an arsonoacetic acid anion.
3082114	-2.3444428 4.3857093 1.0450774 -2.065912 0.15599647 -11.262786 0.87764883 0.7853142 4.4544463 2.3687198 1.4631755 -4.3519382 -3.8351195 0.63780636 0.9589237 -1.6752826 1.6271827 -4.789824 -13.662853 6.5068316 -4.3908577 -9.809134 -6.237081 -4.417008 -4.451818 1.3587879 1.8787857 2.7750373 -0.51621485 -5.686438 1.3416061 -1.8157427 2.1690965 5.963219 8.189954 2.8142233 -3.141409 6.480984 2.2825267 2.3754013 -5.3882337 2.5603743 -1.236423 -0.08773204 -3.9255 0.44499704 -0.51350623 4.2235537 -1.6910849 11.208053 5.0029655 -0.49485058 4.48365 1.8674059 8.4615555 0.1781603 -1.0175965 5.134825 -1.1685243 -2.6691778 1.6826614 -5.084221 3.5614667 4.645831 -5.313438 2.1094775 4.1629806 1.9860678 -0.28577065 -2.0243683 1.5214251 3.849804 -7.607089 1.185085 -1.8617125 -3.216935 -9.230751 5.3240604 -0.26526946 3.386032 -7.318867 -4.8024874 -2.98474 3.1840537 4.308811 -3.0424864 3.8903065 3.0488071 5.977407 -1.6364862 -1.4599224 0.13635859 -0.03145865 3.86839 -1.6579164 -0.6976277 4.9109535 0.48805904 -1.2665925 -1.0734298 6.165146 0.3213858 -7.165115 -1.6914258 2.7768805 0.39322352 -1.9048872 0.6613508 0.13568506 3.3518891 -4.1412377 1.0056118 -0.8725362 -0.89951444 6.993055 -4.7664533 -1.1234407 4.2569976 5.5187163 5.258297 4.218131 1.7759969 -7.2062645 -2.3093438 4.093318 -9.813183 10.203452 6.6115327 -6.0790696 4.1846952 2.3728697 3.4590065 -7.860064 9.204886 11.752016 1.6697981 1.029775 -1.1710247 12.676809 6.047545 -3.7647047 -0.1751529 1.5284708 3.9101872 13.947558 -8.006689 -4.9061723 10.368225 -7.236045 1.3693823 4.759963 1.4587817 -6.526641 3.2406356 0.44778338 3.3625045 10.863161 6.654246 11.499495 -2.839689 -11.073937 0.17883894 -4.9904466 -2.430857 3.6130607 -3.3721557 15.859839 5.277977 -6.295811 0.89636594 3.811263 6.365539 5.132222 -1.2874935 -1.7576678 -0.7554306 11.921113 8.60106 -4.1596923 -4.689314 -3.1619906 -0.33879507 -7.1494284 0.7629319 2.8684435 0.3824138 0.08650444 -3.760707 3.0572762 0.7382148 5.9533935 4.428379 2.708133 0.8042044 -0.37470937 3.8409204 1.6869919 1.8483734 1.9437983 -0.0816478 -2.9245076 -1.4707589 2.8862302 7.108006 1.779977 -1.2116771 0.6818403 0.24391356 0.83770937 4.04103 1.3149819 -1.0923969 -3.0037587 -1.8291088 -1.0532212 4.966675 -3.1368856 -0.088183485 5.022912 -2.297848 -1.482709 2.0916417 -2.861763 6.078998 -5.7580504 -3.58435 -6.3732085 2.7492852 -0.7276383 4.4517565 -0.19807397 3.0259442 -1.3731896 -1.1783319 -0.32724345 1.187021 5.7038016 -0.38245457 -7.379881 -3.906153 -0.28871357 -0.1491714 0.11254945 -2.1756914 4.2390695 -0.515548 -0.018869698 -3.7452767 -2.1589482 0.041634 3.5866213 2.679257 -2.9294796 3.3836856 1.8061601 3.6185045 2.3647888 -8.90696 -2.184541 1.6647146 -2.5538502 -5.095868 1.0462852 -1.3848758 1.9455434 -2.1514468 5.1987023 3.369479 6.67699 -3.194824 -1.0232873 0.81512475 2.0470386 2.174531 8.708561 7.254747 -1.7319494 -3.6617587 3.5705686 2.7636707 -2.113631 -1.3483841 1.9796596 0.5334419 7.210088 -5.225236 -1.7144673 -0.6050498 6.8911247 1.4104569 6.901004 -4.655505 10.281529 -2.459536 1.8278837 -9.624769 -1.444125 -1.2237517 5.873071 3.3667145	3-O-(N-acetyl-beta-D-glucosaminyl)-L-serine is an O-glycosyl-L-serine having N-acetyl-beta-D-glucosaminyl as the glycosyl component. It is a non-proteinogenic L-alpha-amino acid, an O-glycosyl-L-serine and a monosaccharide derivative.
21672239	5.140651 7.717068 2.7232373 -7.1595106 6.3770995 -5.8053784 -2.9731708 6.3651133 -5.677733 5.5675106 10.873302 -9.203752 1.7857447 2.6779077 0.058675185 -5.9668455 -2.3339295 6.2206492 -16.200678 1.3912339 -6.7890425 -7.346702 -2.0120385 -13.288098 -8.06748 9.556875 -0.68275875 14.037843 -7.533818 -9.028245 0.15561366 -5.9282546 -3.2818687 7.021017 11.827956 8.890523 -4.0998936 19.790388 -3.5375574 5.640214 -3.8358884 -9.619359 -3.9554677 -4.484641 -13.458614 2.8347876 1.934929 0.70167774 -0.20580463 4.310083 11.220055 1.9639139 9.746422 3.335116 8.110536 -10.393376 1.1234182 -0.9950532 -2.100394 -7.574471 -0.062476426 -13.5541115 4.115512 15.438283 6.762031 1.6035956 1.3774191 -4.715975 6.198729 -4.858915 0.19302714 -0.026656836 -6.843808 7.7558494 -1.1898954 4.571831 -6.205557 8.375731 3.2844577 4.4680295 -7.207941 -0.95760894 0.9750486 6.8544283 0.26102853 -1.4187227 7.095251 5.293226 17.886974 -6.117684 -0.6990369 5.9457912 9.265788 -4.253093 -3.169246 1.21944 5.063854 -0.6840586 8.252789 9.430923 7.995604 6.3155255 -4.9331365 -1.5009558 -12.436504 4.7244544 1.9815984 -2.2020128 6.6428304 14.355015 -9.7038765 3.24555 -14.080645 -2.1906896 6.0893497 4.662142 -4.678022 4.1419296 7.290474 10.935853 17.07888 2.7210991 -10.043086 0.86803687 6.1066074 -26.132826 14.04676 17.182728 -0.5049217 12.088854 14.046313 -10.013567 -6.7148333 6.128847 9.88982 -0.83424765 6.2727737 2.742525 18.413076 1.8343455 -8.570202 2.1499693 0.64052415 5.4684367 16.675043 -19.103168 -2.7649713 16.95645 -12.6571865 1.1387138 5.2649355 0.6723139 -13.153897 2.694225 -6.6872225 6.940761 5.5793304 15.4396105 20.133022 -2.1051655 -11.3683605 6.0627947 -9.291903 -9.125788 13.121751 -0.64677876 6.6570873 12.350299 -6.6704607 10.309401 9.525947 14.422283 0.55346465 0.60859823 -2.8840556 -1.0705408 21.791388 5.6539335 -11.315125 -14.905925 0.48543453 3.7302797 -6.9704423 -4.3416514 9.197051 5.5489893 -4.159018 1.9912279 5.1243424 8.894816 5.4235845 18.232765 -3.0449195 -2.1313787 0.2039732 1.7613734 0.8552773 7.3973894 4.0935154 2.6760826 -9.192945 -1.5266222 4.1304812 3.3409543 6.263705 -5.5096164 -0.4136662 -1.9724112 2.0916207 2.4795096 -6.117834 -2.0128067 3.5632672 -10.357125 -3.149534 0.07430108 -5.1090503 1.6941726 13.415369 -4.5884337 -4.142792 7.699834 -5.8150444 4.1420207 -21.588125 -1.4686531 -7.7787037 -0.90771645 -3.7146988 7.073303 3.5631795 5.5014825 -4.861592 -7.2328353 3.6121142 -0.5374144 14.70698 -1.4105723 -7.9205723 -1.415293 -0.21001172 -1.6032356 5.313336 -6.059151 7.0746636 4.535252 0.79077303 -1.6341488 -2.5915506 10.227139 5.0702124 2.7416682 2.735158 2.000903 1.4044243 -2.9964392 6.8202224 -10.433974 -7.9861255 -5.7064714 4.779033 -6.393109 -1.219709 -7.607242 11.931281 -0.23997937 2.4733672 -7.6762133 9.096 -4.756665 -6.0360265 -2.4383488 3.705277 0.18483286 5.748232 15.957448 -3.3984551 -8.179869 8.891015 -4.9029465 -2.566086 -3.0788994 -6.962247 -1.866592 11.759375 3.6963453 3.9582024 -2.7921612 6.942138 5.448181 9.647913 4.484773 8.506849 -3.7378545 8.435057 -9.013831 -0.22990441 5.0763507 4.815126 7.3448052	1-[(11Z)-octadecenyl]-sn-glycero-3-phosphocholine is a 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as (11Z)-octadecenyl. It has a role as a human xenobiotic metabolite. It is a lysophosphatidylcholine O-18:1 and a 1-alkyl-sn-glycero-3-phosphocholine.
71581140	12.73583 27.308123 9.024186 -16.709375 6.3575406 -30.193098 -10.927259 19.749197 -7.9658113 22.103083 32.23585 -23.218197 3.6074545 5.8607316 6.4707804 -15.800904 8.496768 9.753303 -44.43914 12.658609 -23.378244 -20.509811 -16.712372 -32.04957 -22.313097 18.599974 6.3320937 31.94238 -15.545021 -22.278969 -0.5228945 -11.296998 -2.0887418 20.838846 34.645454 18.49676 0.21456537 36.38699 -1.9178563 15.410401 -12.437992 -16.514698 -6.122961 -9.810725 -30.053854 4.0011644 6.026881 2.7302995 -8.101613 14.655571 34.529984 7.1185555 24.055317 19.02457 23.557463 -15.96862 1.4978358 -2.0259094 -7.3996825 -16.752565 4.7379017 -26.700813 6.837138 30.636154 4.7762446 0.29058608 8.373373 1.2275414 11.709968 -10.479646 4.865233 2.7393339 -23.872288 12.494095 -3.5605264 6.205567 -21.255722 18.067234 11.211567 8.575192 -15.757164 -11.069498 1.8001032 21.963743 6.6017365 -2.79547 12.177349 9.182341 31.659521 -20.64156 -0.01282005 7.1803703 18.764786 -1.0005816 -10.256171 -2.123943 14.630226 -1.2649581 10.033884 13.097512 16.862782 12.5280285 -18.172634 -2.3554392 -16.885157 5.7754583 1.6719029 -0.6222472 15.926028 33.927967 -24.913963 1.2859722 -27.529062 -7.898655 15.158312 2.657437 -11.453111 9.772599 23.318384 27.114738 40.213432 -0.78642195 -24.448973 -0.29143894 23.77699 -50.32987 40.531322 34.6732 -5.9238987 34.45021 28.823763 -13.89803 -22.595709 22.62075 35.34357 -4.23536 15.488322 1.0447925 43.29865 18.253073 -6.9578104 -5.180175 7.8326364 23.396198 40.18498 -44.6565 -10.969299 41.878853 -33.333626 1.5339154 15.8313675 -0.66376305 -34.146732 4.4950533 -12.108644 9.278101 19.661894 33.616383 43.733837 -13.591382 -28.233112 10.322672 -24.165583 -19.700302 23.677618 -8.840061 29.269794 27.837635 -23.317871 9.058928 8.685836 22.957436 9.466023 -2.8788407 0.5649011 -4.775422 41.711494 14.13986 -13.380623 -18.010403 3.0621386 3.721453 -13.465901 -3.3800795 22.89615 5.298494 -8.751957 -4.470312 10.934387 12.313628 17.019625 29.679691 1.0374604 -4.7434225 -5.8143783 11.184973 8.905157 5.1763453 6.5820503 2.0794792 -14.320005 -9.533939 15.125232 17.606699 7.999431 -7.625809 4.15215 -7.9746337 15.422675 9.755798 -4.687293 4.779657 11.986381 -12.150621 3.3383396 5.6063747 -6.8813944 -1.9809563 23.270075 -6.9934163 -8.345689 6.526765 -18.401423 12.353536 -42.849545 -3.0107234 -15.014004 -2.963336 -8.351663 8.258477 3.662492 15.432052 -10.322151 -14.83637 4.810253 2.5321732 34.86921 -7.5100136 -12.554275 -9.280385 4.4723525 -4.1893597 2.0306373 -10.932157 13.19482 6.6677194 2.687177 -6.9539866 -9.611208 17.003899 26.13087 8.665204 3.5752358 2.5362904 2.530376 0.54777706 17.850824 -25.568583 -18.594452 -13.710937 4.6104174 -16.57991 -6.6043396 -10.337836 12.416592 -2.679035 12.4533 -5.0972614 22.477291 -10.618456 -9.814702 2.0616496 14.908912 3.8957896 18.068926 24.598934 -4.356154 -13.656553 13.136882 -4.556961 -7.7058883 -0.8575346 -14.561773 0.5670081 24.56304 3.1754143 2.7697194 -12.910457 17.732456 6.151991 25.268618 3.9711463 21.031456 -6.222769 11.372538 -20.414822 4.4766192 9.521593 8.74028 12.354515	(21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA.
11631565	3.7396557 7.994337 1.3708265 -3.6530466 -2.4039454 -6.935787 -5.975194 0.529203 -8.973327 8.325425 13.069565 -6.267031 4.1479564 3.0149834 2.9884388 -4.213198 6.626103 5.347055 -13.512732 4.279873 0.08788981 -2.2497098 -1.2563831 -8.313859 -6.1646395 5.3785276 1.9053072 11.986274 -3.8152108 -6.5471773 0.1572355 -5.9025745 -3.8566332 5.0547934 15.673202 6.796158 0.019712653 9.645792 0.2650967 4.473597 1.1099159 -7.672303 -1.858162 -1.0964456 -8.173708 2.85107 0.013737045 2.1707869 -2.7560346 6.101276 8.8302145 5.058747 8.502114 6.777218 3.8011835 -5.3549848 -2.8280687 1.3460047 -0.11216866 -4.2690196 1.3937019 -9.864502 -1.7609152 13.030489 1.4991509 0.38303185 3.2560909 0.7650439 5.176056 -12.306955 4.643602 -2.2586794 -4.2626133 1.2253355 0.39505303 3.0849001 -5.0215592 10.319729 3.949504 2.5722027 -3.6482365 0.49331164 3.0487869 11.737474 2.5711114 -1.1521307 -1.4261382 -0.88096404 9.804078 -9.74637 2.040849 3.6340332 8.6785 -2.8754635 -3.1907594 -1.4389304 -0.52800393 1.2773771 1.4484422 1.8264718 3.8279817 -0.052895144 -7.1170526 -0.8140306 -6.330653 6.7288423 -0.50875956 0.3858353 4.525777 7.2089314 -4.609242 1.2991667 -10.861423 -6.077003 -0.05625549 1.7231886 -8.7257 8.427467 7.8517838 9.920374 14.587452 0.804464 3.7209868 0.8276037 11.464754 -21.43167 11.374705 13.660196 -7.1294413 12.035305 9.783947 -7.272141 -5.865182 4.2830067 11.049278 -3.616476 4.9255085 0.28815347 12.1023855 6.9972854 -2.400744 -0.59311664 3.8947377 5.200309 10.484448 -14.383697 -4.4521337 11.630662 -8.922029 -1.2016177 -0.48834163 -2.053195 -12.274873 1.7455938 -2.2931807 2.1633348 1.1697048 8.92046 15.886847 -4.6011357 -13.359914 5.847151 -1.8728957 -4.8209376 9.835428 0.61532044 5.3833 11.599396 -4.7181582 5.0892434 0.31297305 7.1099887 0.96504176 3.7390747 -0.48167813 3.2401745 12.4301405 4.0234513 -5.4092584 -2.34302 -0.9228966 3.6797047 -5.5859194 -0.1734545 8.062975 1.2415117 -3.8909104 -3.360269 4.4824286 6.1399198 2.5191455 9.486118 1.1912532 -0.73973763 3.330536 7.447902 7.00459 3.7001944 6.355959 3.564367 0.77338755 1.9276745 2.271887 1.2485509 4.968632 -5.0213823 0.77250165 -6.518052 1.9290653 -2.4314437 -2.900211 2.573776 6.7596464 -10.598671 4.5278025 -3.1034327 2.755258 -8.635273 5.4377193 -5.5330453 -4.4562654 9.700822 -6.54609 4.6798368 -15.9184265 4.3086095 -10.545722 -2.0625598 -4.051754 5.4152317 6.541775 0.9057616 0.25792477 -5.003262 2.7392166 0.80355644 12.026827 -3.1787124 -10.754416 -8.136372 -3.0371993 -1.8496562 0.5418929 -1.7880772 -0.23491642 4.275867 -2.0275574 -0.46889496 -4.9566174 11.818229 10.606203 2.7765594 -2.5049646 1.9644755 6.0859356 -4.315629 10.245887 -3.8618996 -11.021056 -6.4125113 4.026127 -5.289085 -4.2747836 -3.9440866 1.1700913 1.2839441 8.669819 -3.970142 9.72193 -2.2386682 -5.691223 -1.3613838 0.747806 1.9179908 -0.6653883 14.218367 -0.336703 1.5605847 7.992462 -4.9213567 -7.3018293 7.2745957 -2.6524992 2.8724139 7.2252636 6.865105 0.10166568 -6.20803 8.825512 7.721382 4.3416367 0.07108711 7.478138 -0.99521196 5.242513 -1.9155258 2.25772 0.33721042 0.7015494 2.353172	(4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid is an EpDPE obtained by formal epoxidation of the 19,20-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a human xenobiotic metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoate.
20831821	1.2071323 1.4049673 -1.772313 -0.97363526 -0.7857414 -0.70718503 -2.332838 0.4790302 -0.7953204 1.7256479 2.7026467 -2.391037 0.42279294 3.442152 0.5626032 -1.3270468 2.386111 -0.44055367 -3.1368666 2.35407 -0.5707213 -2.1956584 -3.009521 -1.7851654 -1.2290297 -0.03226544 0.26675352 4.308872 -0.37948373 -2.195563 0.8904299 -0.9496064 0.8636456 3.2426233 2.516667 1.7935643 -0.43692863 2.1053119 0.4767751 -0.035344414 -1.0293844 1.1609029 2.210333 -0.026096582 -0.8364446 -1.3850211 2.439995 -1.9738104 -0.49641448 1.4358187 2.5855486 -1.4792736 1.4035146 2.006691 0.83528423 0.8941203 0.067245185 -0.33424658 -0.9782404 -0.4700718 0.48307666 -2.049503 -0.5971306 2.7529328 -1.8417358 0.99561715 0.79031974 1.7861743 -0.8291693 0.08936734 0.84279066 0.48383218 -1.6691755 -1.4810396 0.14822355 -0.5923779 -2.1874514 2.8384838 2.7616904 1.7667072 -1.8918142 -0.9730033 0.28193247 2.8388798 1.3737249 -1.7962418 -0.21204585 -1.7120097 3.803745 -1.6280179 -1.7294906 0.15548317 -0.56514394 0.9562866 -2.1166568 0.8560874 0.31627384 -0.22085509 -0.9014551 -0.2760141 1.0617257 -3.1906292 -1.9199457 -1.0920243 1.3174418 0.5499743 -0.6972282 -1.22441 -0.055423364 1.8185918 -0.9933965 0.1455915 -1.9012406 -0.6916544 1.6344501 -1.7976372 -0.20096543 0.6043004 1.4262743 2.7365732 0.37690103 0.62018085 0.09678134 -0.52106345 1.7649393 -3.5414305 4.5682797 1.4330373 -0.51229054 2.3830876 1.6921265 1.1226681 -3.9984934 2.250167 2.946557 0.9900174 0.84809774 1.1083761 3.4340136 3.776572 -0.517684 -0.58642346 -0.6989169 2.5413563 1.6647753 -2.3358634 -1.4809399 2.1714547 -2.2177207 -0.21595944 -0.7614408 -0.7949707 -3.3275797 0.8525512 0.36432087 -1.4630818 1.1319035 0.7278399 1.5527587 -2.617909 -3.2987814 0.3071381 -1.8166453 -1.8819786 -0.056237675 -1.5095937 2.8315713 3.195886 -1.5282767 -0.52943176 -0.91284657 1.0637635 1.6197169 0.60143673 -0.85704523 -1.0845933 1.5309632 2.8476043 -0.7914281 0.0062595457 1.2057043 0.33065695 -2.326275 -0.22731405 0.80819786 0.47179294 -2.752181 0.7809809 0.11784278 0.40118214 3.1916037 0.83135045 1.1580819 -1.1281214 -1.0903534 -0.40192991 1.0763944 -0.6611405 1.2362772 0.16680005 -0.30333906 -1.2162298 0.48967016 2.7728071 -0.5290789 0.72277236 0.81088126 -0.92963564 1.3392031 1.1513774 0.19312741 0.9484533 0.9053609 -0.45462584 2.3167171 1.3005182 -0.47724882 -0.75120693 -1.1715552 0.4281164 1.358529 -0.33979174 -2.4814622 -0.49353436 -2.2562177 0.070256956 1.6343163 -0.7629995 -0.5695321 -0.8204204 1.0409347 1.2510446 0.41431254 -1.5094368 0.8343235 1.5960115 -0.40535277 0.36141574 -0.5145554 -1.017389 0.5821043 -1.8764375 -1.8862422 0.19296914 -1.1759663 -1.6540815 2.6763828 0.6540884 -2.4283128 -0.5549679 1.4499587 1.5518903 2.071325 0.2747721 -1.0999926 0.39896163 2.163652 -1.2679332 -0.16419882 -2.4455197 -0.91128343 -1.9429779 -2.6986606 0.13780034 -2.682292 0.029362723 0.21264109 0.9760256 1.7612975 1.6324869 -0.270811 -0.6671657 1.8368496 3.457531 2.2790961 -2.9706547 0.3063817 1.288434 -1.3376138 -1.4039112 -4.4444695 -0.63298315 -1.1523238 2.1946924 1.2578801 -1.8045322 -0.5137001 0.085239545 2.035911 0.43679708 2.2999082 0.10940385 2.3104029 -1.0035148 0.42085385 -4.473861 0.4143317 0.3477984 -0.5959705 1.7492672	S-(4,5-dihydro-2-methyl-3-furanyl) ethanethioate is a member of the class of dihydrofurans that is 4,5-dihydrofuran substituted at positions 2 and 3 by methyl and thioacetoxy groups respectively. It has a role as a flavouring agent. It is a thioacetate ester and a dihydrofuran.
86583371	7.1428437 71.19683 -3.8344781 6.089515 21.209957 -98.89493 -15.632166 43.52659 54.957844 21.95241 29.521654 -57.107273 -23.624617 75.677124 14.113294 -17.027548 23.959684 -8.0019245 -125.42541 56.11609 -46.75106 -50.700817 -65.66797 -25.976326 -48.51044 2.2387576 -11.990596 43.479015 -5.1171055 -44.251884 5.9322715 6.1386766 20.532427 37.394035 76.32016 5.2666407 6.8061495 38.043556 7.8318877 -27.707705 -30.292683 27.203186 -15.404518 -20.333206 -46.17692 -3.7248034 16.111776 12.705933 3.9497335 38.061893 58.80824 -16.015648 29.688835 30.27519 47.7775 -21.43573 -14.555257 -16.086088 -42.156277 -25.34326 11.57168 -20.257692 23.941462 33.25358 -34.554996 2.5654802 11.260522 26.831453 13.024086 -4.178337 10.615826 16.159658 -57.48875 20.883791 -7.012324 1.6345278 -64.46435 59.040382 17.703278 28.837524 -21.59235 -45.51154 6.212265 21.724453 -8.2484455 -3.2258482 52.758755 27.492235 40.854824 -42.55572 -15.919606 -20.607954 17.059462 5.356847 -25.39976 -6.455028 40.545696 -11.035781 4.2996736 -7.4348865 15.90293 10.793854 -66.99888 -3.0668576 35.738552 -5.1736865 30.734138 -6.2332215 10.62874 51.738075 -43.544617 -9.351358 -16.215897 -13.813624 75.689026 -21.479443 -3.1274452 -0.1385212 61.252563 41.670788 56.162632 -7.2737956 -97.29065 -12.3780575 48.398197 -65.71764 100.60282 41.952118 -18.408783 62.008675 24.823067 15.986319 -66.4154 66.46054 117.122 14.027645 41.494606 0.788414 66.262405 74.33231 4.9659953 -20.651333 19.03482 38.956676 104.69002 -22.378534 -23.840427 93.77592 -70.60778 8.295953 67.67388 7.152997 -99.853966 -3.9155316 -17.489672 28.07163 85.04625 53.149654 65.412476 -44.021317 -41.383804 -8.049586 -88.646675 -18.981583 24.220055 -48.730164 136.14334 34.759857 -41.394302 -14.851371 29.120592 12.20748 57.53726 -33.65549 9.949136 -14.494626 59.228577 15.626895 23.862263 27.762716 -19.951576 1.2161944 -21.897577 -20.475803 45.75119 -22.966827 1.5378882 -24.041937 9.595432 -34.50463 63.512444 10.140865 10.930705 -1.0928326 -22.203413 34.52009 1.1830306 -25.823748 -20.69124 -4.471512 -7.7175245 -40.732998 32.629227 53.43563 36.81392 24.795439 7.9634767 -33.61155 33.406067 40.838127 20.10392 16.542845 -14.101104 34.8345 -4.898764 45.1277 7.3677506 31.420166 15.506996 -27.134727 -16.824184 -84.04865 -24.262892 13.967762 -39.90341 -49.265984 -27.810223 -26.745272 24.66298 -23.74544 2.1575298 36.304565 3.000983 8.935787 -23.806313 -0.49299762 58.264954 -3.28408 -18.612036 -21.773653 11.780098 -37.159973 -29.181776 -8.3250675 31.193697 -10.238465 13.810448 -30.742043 -5.638458 -10.195275 37.342026 29.343843 13.049015 12.417639 8.865457 51.86121 -7.885415 -80.447235 -27.7381 -3.8985937 -26.031324 -18.622297 -14.7621765 15.226667 3.746732 -21.006996 16.563562 14.31013 10.8181 1.4459128 10.284835 26.274904 25.156645 -19.027271 80.49834 35.836887 18.519764 -43.78977 5.1252146 16.762592 16.85369 -43.723545 -18.982225 5.8394866 29.978828 -51.771923 -11.248137 -36.031723 29.232277 -15.174169 7.722782 -26.459139 72.82951 -24.867842 13.675128 -46.11061 -22.259172 0.9056358 5.1940947 21.863901	5'-CGUUCGCG-3' RNA fragment is an RNA fragment comprised of three cytidine, three guanosine and two uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-U-U-C-G-C-G. It has a role as an epitope.
10668	0.8128905 5.592178 -4.9009557 -2.5683236 -0.25395304 -3.0203948 -2.958095 1.7340556 -7.094766 3.9174833 2.0106988 -2.4673662 2.2501383 4.827303 3.66714 -2.5112782 0.67717123 0.22130504 -5.072166 3.8971102 -2.9566476 -1.9130211 -0.55852246 -4.732044 -2.0585454 0.6036852 -0.85917413 5.309386 -0.13938938 -5.812959 -0.512512 1.2589307 -0.65574753 4.1477385 3.1930037 3.177404 0.7816459 1.6656084 -2.2249994 -0.14763 -1.2744094 1.6074531 3.176507 -1.2395779 -2.7189827 -0.5125703 6.4388113 -6.0346375 -0.0553908 -1.8491498 4.472203 -0.34120387 4.697846 0.7692905 -1.8092623 0.4974216 0.06311601 -4.009814 -2.4912748 -2.732189 -1.6667246 -2.0365336 2.5985372 6.926895 -3.8805091 3.5781314 -1.0847528 -0.6056888 -2.2044659 -0.24581344 -0.30531335 5.939662 -5.403342 -1.5621095 -3.2503538 -1.9630148 -5.171074 3.0558634 5.322533 5.192124 1.476718 -0.22924231 1.3350736 2.3795247 -0.12090623 -0.4505774 2.3220341 -0.96789193 7.4562845 -0.0058093667 -4.380829 -4.723129 -1.9194441 2.3861635 -1.0636609 2.0251698 -0.9272279 -0.06522663 -1.9841934 0.10357538 0.05478137 -7.075525 -1.8208556 -2.1351285 1.3099139 1.0835855 -1.8762896 -3.126888 -0.12124787 1.2729746 -2.9760191 -4.035523 -8.045708 -3.878594 0.45871094 -1.5001916 2.8813386 3.6316638 -3.6246905 5.483403 3.1832085 -3.3224235 -0.29533914 2.596507 5.7800384 -8.087115 6.681197 3.758626 0.9975824 2.6404417 6.7643833 -1.7120554 -7.8177414 3.2414334 3.6823833 -0.37574363 -2.3255875 -3.9790664 -0.20386082 0.9074259 -4.362845 2.5498245 -0.522903 1.3342689 5.5164323 -6.389209 -0.40011507 1.7307017 -6.4643745 1.6769658 4.6387405 -6.2975807 -6.399183 4.0361023 -0.5198781 -4.221762 -0.14169322 0.025847003 1.2599847 -8.035147 0.72815466 0.20267703 -5.6440616 -1.6073288 0.280504 -2.113018 7.670173 5.211729 0.519271 -1.545571 -1.4942285 -0.22167838 5.2996583 3.4704497 2.5423293 -4.7976747 3.4834337 1.4774101 -6.4132514 -1.6739492 6.665845 0.67460895 -3.3003263 -3.1351056 3.5069582 0.41812432 -6.8606334 3.9340744 -3.0694149 -0.456142 8.631406 -0.41110647 1.7748833 -2.225886 -1.0169866 -4.700784 3.4193892 -0.15410733 -1.0494415 1.153836 3.9903188 -6.7683196 2.7683263 0.7439625 1.1656244 -0.009827878 1.0766995 -2.1428246 4.360619 0.9728902 1.0702239 5.2585483 3.6938224 1.5200357 4.83385 2.8899584 -1.5112655 3.1419964 -1.0318255 -1.778173 2.4038568 -4.27838 -3.0836735 -3.705032 -5.9259243 0.8029864 3.607524 -0.47136337 -0.5815177 -0.9359627 3.960781 6.0374665 1.4728905 -2.2186158 0.56710047 0.9323206 -5.170859 -1.0642489 1.1591845 -1.559792 0.27626038 -2.8428025 -0.6900397 0.23383704 -3.0242114 0.43859383 1.4759481 0.35639215 -3.987669 2.6016445 2.0023556 4.359135 2.9795284 0.117040575 -2.6706417 -0.22572258 4.112645 -0.1439068 1.2403208 -4.627323 -0.6676475 -0.7006091 -5.29243 1.5179543 -2.1171784 0.13664353 1.0824234 1.9963653 1.3912197 5.044395 -1.4977467 -0.98849285 2.6072404 5.356211 5.7064033 -6.3614163 1.3659037 5.2917666 -1.8512335 -2.819713 -6.838814 -1.8714769 -3.4565012 5.6370497 0.5165814 -0.71443313 4.412059 0.1594334 0.9235347 0.5063566 2.6603665 0.8599293 2.7328916 -2.026465 -0.20446333 -6.275593 0.3150632 4.937044 1.9367844 0.13702834	Dimethylthiambutene is n,N-Dimethylbut-3-en-2-amine in which each of the hydrogens at position 4 is substituted by a 2-thienyl group. An opioid analgesic drug, it is controlled under the UN Single Convention on Narcotic Drugs (1961), but is used in veterinary medicine, particularly in Japan. It has a role as an opioid analgesic. It is a member of thiophenes and a tertiary amine.
4614	-1.5920815 6.4672046 -1.9893081 -3.9995008 0.69663316 -6.810845 -7.5854087 4.7369704 -4.7084923 3.3841817 4.4148145 -5.5589542 0.46923196 7.650669 3.9878798 -4.7519584 2.7590532 0.6349397 -8.748642 4.6893525 -4.4422417 -1.5140238 -1.1951761 -6.325089 -0.3516262 -0.70893604 -1.4315524 5.759044 -2.7775898 -5.105837 -2.9626231 0.23703712 2.8506265 3.433414 0.4496562 5.7293806 2.74655 2.983295 0.85562384 0.7165846 -2.799091 2.9099405 2.1600478 -3.3323004 -4.2476172 -2.1030905 7.8787937 -3.3569803 -1.1079003 3.4895692 6.949377 1.4050535 2.7214046 4.3248076 -2.8643491 -0.49565327 -2.395647 -5.566849 -4.8795605 -0.20769529 -0.15181619 -2.4201927 0.12462519 2.7833602 -0.76281697 3.264639 -2.0474102 0.30568236 -0.9980652 3.193714 0.8170605 2.795386 -3.7795851 0.61951655 -2.1324239 -1.281968 -4.200226 7.8194313 4.0325265 6.995342 1.3299961 -4.360903 3.0985608 0.55813026 -2.7119646 -0.68095005 1.977479 -2.3148158 7.271966 -2.4101882 -2.0886686 -7.480857 0.74892026 0.4678761 1.4017603 0.44763336 -1.2640274 -0.6828271 -5.711483 0.73942 -3.1657567 -3.9005778 -4.7196994 -3.9476974 2.8466926 1.8854306 0.4707603 -3.7202556 2.3315084 0.6615499 -2.7558353 -3.609944 -6.2885976 -3.649429 6.3768964 -4.7298346 3.966586 1.9689164 1.4151284 7.533731 2.5471745 -0.27922884 -6.00421 -1.7545028 9.0157995 -6.7054157 4.3749967 5.384843 -0.61909854 0.32433382 6.28002 0.88281626 -7.411621 1.837405 7.7080865 3.476771 -3.593915 -5.7174916 2.9767456 5.581838 -2.868434 0.048186768 -1.0795681 6.1516204 11.033147 -7.588544 -2.0164704 1.7214549 -7.547818 2.1127326 10.748701 -6.586552 -13.494066 2.6879926 -3.1353056 0.42132849 3.6489716 1.2623777 2.9199705 -9.532797 -2.4293141 -0.20412698 -4.0729017 -3.568489 6.4178276 -2.449457 11.267418 3.821694 -1.4692295 -1.8817655 0.09833846 -1.3868916 7.06767 -1.0453894 2.7591634 -3.8560712 6.570724 -0.15329987 -6.5160356 -1.5299155 8.116668 -1.7476668 -6.1670647 -0.82087016 4.7915463 2.006349 -7.259365 4.0125103 -1.8064489 0.042023405 8.747498 -1.5595257 -1.0898435 -3.2506776 -6.0447707 -2.373735 3.6040864 1.1638259 -0.2742069 -1.7046756 -0.2846819 -9.194423 1.2246121 4.029183 -0.38217345 0.89044505 1.0369045 -1.6012286 7.3395166 2.8896115 -0.98814744 8.858445 2.7596917 1.8222834 6.227171 1.4779397 -3.679812 3.1365657 0.008105859 -3.8515723 1.1796848 -9.127399 -6.633705 -2.2064617 -8.857407 1.3677046 7.8986588 -2.4210868 1.6629205 -3.5373783 1.0122205 8.332781 2.8028958 -2.9548454 -3.1864622 -0.4578249 -1.189208 0.21561593 0.72486925 -1.1658967 -0.043850705 -6.0749903 -5.688583 0.38049328 -0.110493526 -3.8793666 4.7838225 -1.0161092 -5.2251143 2.4530387 2.5128877 5.409207 4.320907 -1.5072484 -3.4408162 0.2737243 6.1609807 -5.1594486 0.059109703 -8.342385 -1.6274531 -3.5159514 -7.181262 4.8104806 -6.5924253 -1.1528473 -2.548752 0.038101465 1.0358647 4.971756 1.5703813 -0.62370324 3.0830534 9.1340685 10.872421 -2.6569693 2.9654226 4.0410585 -0.6344434 -1.4560823 -7.043868 -6.9930415 -3.101919 6.4645767 3.4747622 -2.4274871 5.2422166 -1.129634 6.0708838 -0.5355582 2.4894433 1.30651 6.071316 -2.6609676 2.732115 -4.209318 1.7576171 0.72514445 0.90483326 5.143451	Oxaprozin is a monocarboxylic acid that is a propionic acid derivative having a 4,5-diphenyl-1,3-oxazol-2-yl substituent at position 3. It is non-steroidal anti-inflammatory drug commonly used to relieve the pain and inflammatory responses associated with osteoarthritis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug and an analgesic. It is a member of 1,3-oxazoles and a monocarboxylic acid. It derives from a propionic acid.
16760227	0.8549137 10.749806 -3.4548714 -8.204613 -3.303225 -9.155035 -9.390507 2.3741412 -5.428284 2.6008096 8.227819 -12.788759 0.18378463 13.856709 1.2217766 -4.243546 1.9860313 -1.8928199 -15.450369 7.6447606 -10.591949 -6.452868 -2.095204 -11.134485 -6.735676 -0.5344768 3.3964288 12.917744 -3.6307724 -5.004115 1.5302174 -3.4718108 -1.4367241 8.53135 8.006238 7.457123 3.886391 3.9060333 -4.256768 0.99251235 -1.6180218 -0.10847688 -0.77446854 -6.494699 -6.286008 -3.7274249 7.586963 -4.3705983 1.1850659 6.3265476 10.216971 2.080925 5.13344 5.8049903 -0.28272292 -0.09935582 2.3976343 -4.0910344 -4.808595 -4.550895 -1.4607892 -6.918567 2.1398468 8.646942 -1.2297353 1.002183 4.524078 2.752786 -0.6280664 0.811422 1.0122437 5.084916 -8.402565 -1.7566221 -5.8590574 -1.1517931 -6.58673 10.305826 9.501083 11.024122 -1.7215452 -3.0713139 0.81833035 2.0654886 1.3800032 -6.2902465 -0.08147416 0.55833936 14.246617 -4.1023607 -6.967476 -6.834161 1.4987944 -1.5638311 0.29575464 7.547014 0.4656721 1.9860889 -6.075708 3.1829693 3.3067503 -7.846371 -7.1972446 -4.85858 0.013136774 2.1410487 -2.8887212 -0.17118052 -1.4429262 3.7403717 -6.2030864 -6.433502 -9.712202 -4.7327957 5.1586375 -4.953847 1.3840203 5.3846188 2.651695 8.988586 7.362389 -1.070947 -6.46504 0.7117442 5.9227 -10.1039505 11.94573 9.863492 -4.475293 1.9667834 12.472742 -1.770761 -12.23709 1.4896474 9.482102 0.7247433 -2.3078632 -0.91103715 10.115835 4.013842 -5.9731345 -0.0119345635 -4.841089 5.598666 9.244147 -14.995527 -3.2670894 3.766443 -8.118655 2.0677996 4.1857567 -5.92115 -17.338396 5.537475 -1.6391349 -2.7551253 5.4009333 6.899449 4.0107846 -8.084461 -4.617914 2.0134726 -1.9100741 -7.5610595 5.198165 -4.2952847 11.974194 4.207319 -1.8707427 0.6193843 -2.2628672 5.0692687 6.9365625 -0.289322 0.0435768 -4.654777 8.0824795 4.0639267 -6.85853 -6.395603 8.3937845 0.38904428 -6.5106635 -2.2531567 7.1460843 -0.4924359 -8.757767 5.52489 3.5162416 6.614718 9.388764 6.145241 -1.3209195 -5.1828046 -0.706622 -2.8363717 3.829874 -0.44818667 1.7072968 0.3111003 2.786392 -4.2162995 1.7262421 4.6367636 0.4286947 1.8501438 0.54397494 -3.7126245 10.490904 2.583881 -0.24316032 5.8131337 3.0479014 1.888453 3.3777912 2.8753772 -1.6624687 1.9701666 -0.6792181 -2.354222 1.428419 -8.64214 -7.012969 1.2461246 -13.94933 0.40714633 4.4331346 -1.0894402 -0.22059828 0.48706514 4.390587 12.035471 1.0414484 -8.074631 5.0909276 -1.8114445 2.2838302 -0.16597018 -0.062503695 -2.7370608 -1.0328572 -1.9045537 -0.043054387 -1.0677985 5.2370787 -0.28460115 0.52963644 1.8760785 -5.7002482 0.58136314 5.31135 5.8809643 4.8946643 1.9379718 -4.6375256 -3.7169976 7.428308 -3.9006875 1.1249216 -4.191036 1.3232453 -4.5488553 -6.6962676 3.7553794 -4.481681 5.188333 1.9935749 0.09341715 3.2812726 2.0050726 3.123166 -2.8151813 0.4831887 6.8477516 14.201987 -2.2171392 5.936404 4.7477117 1.8307351 -3.3181512 -11.471828 -2.0231087 -5.3226027 9.657043 8.149985 -0.7086762 1.4572306 -0.4037126 5.4627185 -0.957225 4.711629 3.719435 11.498914 -8.901142 -0.5968593 -10.639446 -1.4959449 3.3632505 0.8567213 5.4237843	Cerivastatin(1-) is the anion obtained by removal of a proton from the carboxylic acid group of cerivastatin. It is a conjugate base of a cerivastatin.
72551487	-2.0135977 7.4993687 -2.8778787 -4.5826874 4.3248525 -14.797805 -9.447953 4.3748655 -7.9935484 4.655238 13.264394 -13.223808 4.614084 14.5341015 10.995385 0.088916406 5.081009 1.31479 -15.293337 7.8711276 -6.46286 -7.283625 0.72729063 -12.227563 2.3668935 1.366551 1.2301611 13.479305 -3.851919 -3.77624 0.11475438 -3.962478 6.201454 5.262753 0.34435356 4.3788776 5.135296 2.6027153 -0.39743176 -2.6905515 -5.021921 3.8260958 2.8507493 -8.733288 2.5822957 -6.253606 12.707416 -6.3452888 0.6983835 7.9564834 10.109141 1.0915977 3.2914884 3.1196098 -2.9829202 1.5482563 -11.555119 -5.5388484 -3.134259 -0.6525502 -5.7360168 -0.34358847 -3.8001277 1.9872696 0.58961165 -0.972204 0.17901203 0.845569 -2.3538785 2.037218 4.188656 1.886334 -0.23865464 2.8550718 -3.1099913 -6.995816 -11.856721 14.971706 12.759207 9.367872 6.0617833 -5.4019713 1.0068302 -2.1301816 -1.1827782 -3.2712982 -0.7131858 -6.473915 14.325774 -5.7616835 -0.434384 -12.619449 -0.75807303 0.024398666 0.71023405 -0.55506784 2.4925482 0.80315804 -12.212251 -0.14810573 0.26951078 -10.113695 -11.127645 -2.230444 9.374512 3.8903983 -1.2745469 -8.384836 5.30989 -1.1026434 -5.9753084 -5.0487776 -4.6416187 -4.7223225 12.291497 -7.7496185 5.360939 -0.3593334 2.572741 10.6586895 4.7730823 -1.02641 -6.763714 -3.812518 15.318805 -12.5608425 6.1237345 11.284195 -3.8329222 2.4002273 3.9187863 1.4448808 -11.998822 -2.4122727 12.492102 9.02009 -3.4915237 -8.807755 3.5170834 9.822288 -2.9156003 0.5404993 0.53794026 6.520917 16.470543 -12.021161 -2.2487617 0.82591957 -11.685748 2.6447756 14.490588 -6.9633193 -20.725151 4.0866942 -4.1705728 2.940339 7.008798 -0.67731607 -0.31124982 -14.048096 -3.0075836 -0.61037713 -1.0729569 -5.167209 12.248905 -1.4158857 15.967405 6.9511766 -4.690506 -10.012255 -2.58629 2.0411148 11.319917 -2.2431314 3.439861 -4.086581 6.0824065 -1.0564059 -7.799051 6.1013947 8.594573 -1.8585781 -15.045936 -6.4449134 5.9987397 -1.8046114 -9.709247 -0.48476017 -2.9671717 1.5738021 9.852961 -4.0282516 0.8733704 0.48369375 -9.466083 -1.0388409 9.692376 -2.827264 -1.0221106 -1.1990869 5.7871375 -15.142709 3.6692083 4.345309 1.8360035 -1.9319122 -2.0583444 -5.5304585 10.621322 3.5144053 -1.4581048 10.46054 3.4892337 -3.5464206 6.6606545 3.0045755 -1.2490629 3.6802764 -1.7558092 -7.8625546 4.8585734 -14.998684 -12.332094 -4.299964 -9.682881 -1.1504647 8.109462 -3.6523635 0.39835554 -5.203912 7.800087 16.426975 5.951338 -3.280532 -7.209618 -1.2585746 -6.6540494 2.1332655 -0.27294928 -5.6467323 -0.5038952 -8.340957 -5.7793446 1.1305424 1.1553282 -2.6721625 1.92354 -0.6356175 -5.632415 3.1717377 2.9406445 13.871358 2.5040894 2.1910741 -6.255035 -0.9184315 6.5318418 -7.714981 -2.3528526 -9.202641 -1.9402515 -8.129599 -9.689312 4.0537276 -14.821552 -0.5915887 -0.3195148 1.1016042 0.8404615 7.843876 3.028284 -5.468976 -0.70821023 14.422537 13.493441 -5.0642195 7.1412663 11.43028 3.3617003 0.5968555 -14.453984 -10.984997 -7.1312866 12.533134 8.433003 -7.6640673 5.827926 -1.775072 11.085009 3.2331104 -0.8576419 1.6632303 10.404429 -1.1772957 3.5381937 -8.194109 5.9518633 -4.9995823 2.6536024 6.9600935	(2R,3R)-cis-delta-viniferin is a stilbenoid that is the (2R,3R)-cis-stereoisomer of delta-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2S,3S)-cis-delta-viniferin.
14057128	6.1415715 12.731693 4.2667522 -12.400288 2.1208284 -11.15749 -6.0356693 10.838632 -8.936274 8.802807 13.822212 -12.96545 4.628447 -3.7179 -2.098268 -7.6874514 1.9800206 12.4355955 -19.884594 1.061966 -8.585481 -5.9489427 -0.6042086 -21.770731 -7.636649 12.060699 0.67787373 18.452898 -11.411462 -11.030644 1.1412492 -8.457688 -2.977593 10.693842 17.125057 11.190983 -6.7145953 24.532095 -3.1954226 10.884565 -3.8919291 -14.476788 -3.1430457 -7.3970537 -19.981306 1.5564743 -2.68192 6.0351486 -2.9430342 10.351392 15.591738 7.3930607 12.122628 10.833909 9.9064245 -14.0195 0.9681773 -2.281378 -1.2864003 -7.8176174 -2.2237191 -19.86137 2.2045279 25.402653 9.38268 2.4985821 0.2524016 -3.3029466 10.962229 -4.8432765 0.9145293 -1.008261 -11.770876 10.9983015 -3.6806145 2.6541255 -5.8716264 13.564551 4.6234927 4.1791472 -11.257233 -2.4120696 0.8558742 13.295934 2.6160417 -0.30527723 7.259699 6.266624 23.61998 -13.86729 4.3349624 9.9348135 13.336687 -3.1275885 -1.2326546 -2.236759 6.53379 -1.4741584 11.77954 11.498882 11.285106 8.563829 -11.100401 -2.373305 -17.501446 8.144721 3.3907247 0.15955244 8.005967 17.787966 -9.291723 7.1551414 -17.26171 -3.5712624 1.9410493 0.984425 -6.662051 7.215566 12.235728 16.744217 23.329226 5.3708763 -10.744612 -0.58442694 10.110829 -30.682104 16.32526 23.2732 0.34214896 16.194813 21.498623 -12.068457 -9.143039 9.552726 17.045746 -5.5473785 9.243351 5.3371596 25.947592 3.7739527 -11.28353 1.7125062 0.13681465 8.985293 21.411196 -30.472141 -8.582081 21.94721 -18.15968 2.4859874 5.857995 0.14054272 -16.715826 4.651792 -8.67939 7.736712 11.464564 21.221449 30.267332 -4.350853 -21.61554 5.7999682 -11.770719 -13.316395 14.584294 0.2515063 12.917552 17.834812 -11.487925 13.206797 9.621659 17.021616 -1.3783019 2.635489 -5.0709033 -1.252052 27.15781 9.004878 -19.334503 -20.252499 1.7336521 2.8834887 -9.196433 2.3238053 14.252194 8.675795 -3.1050646 0.4485784 9.402634 14.462195 3.849228 25.930996 -1.9842472 -2.857677 0.20246965 4.2187157 6.2868395 11.807806 7.3243036 3.6209688 -13.435342 -1.3005444 8.450765 6.6961823 5.027333 -11.365749 1.681031 -0.152699 2.4918544 3.465062 -8.467232 -0.22474065 9.521163 -17.670269 1.3553846 -2.7024229 -9.942608 -3.891299 20.013258 -6.161768 -8.219345 12.661198 -11.07892 10.750658 -33.66946 4.175997 -11.240448 1.2951834 -11.652841 11.604546 3.8728507 5.530466 -9.326504 -9.710742 2.025533 1.1181518 23.356684 -2.4207773 -10.458279 -2.3053699 -2.4706647 -3.7256281 5.808842 -5.4776773 6.161775 6.146057 1.8362685 -4.059532 -6.155924 16.420809 12.46621 -1.943832 -2.442702 2.2379956 4.4607687 -5.4545546 12.75356 -15.321687 -12.589666 -7.15431 4.1585665 -11.07683 -1.9273596 -8.07079 11.702937 -0.569246 3.1693482 -10.952392 13.890823 -7.826475 -9.558616 -5.6366973 3.954799 2.2767053 3.1643836 24.853857 -7.595207 -10.123962 13.82611 -7.475893 -8.478987 -0.20114589 -8.050279 -3.597135 16.036373 7.9513927 4.299432 -6.597312 12.48185 10.6469 14.972174 2.9204323 11.7793255 -2.0329509 8.39913 -11.043778 8.135162 1.0473735 7.1266966 10.073556	1,2-dioleoyl-sn-glycerol-3-phosphate is a 1-acyl-2-oleoyl-sn-glycerol-3-phosphate(2-) in which the 1-acyl group is also oleoyl. It is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate and a dioleoyl phosphatidic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phosphate(2-).
46878470	-1.1587912 8.913889 3.713204 -1.4311404 0.096092835 -19.978897 2.6245775 1.0232189 10.981921 4.8563647 1.415516 -5.2506537 -9.623568 6.518488 3.8974302 -2.543731 4.8399973 -8.012004 -21.816467 10.705088 -7.776847 -15.6884165 -11.016724 -4.40734 -9.751477 2.83767 3.1575418 5.529087 1.1858646 -6.008505 0.76313144 -1.9748275 3.0067992 8.680772 16.65214 1.1608076 -2.9659173 9.391284 1.938986 1.0501969 -11.444095 3.1984382 -2.627729 -0.6173654 -4.6347528 1.8956047 0.6452256 5.7464666 -2.765287 17.379519 10.042988 -3.134104 10.49811 1.7898122 15.886175 -0.5800114 -3.3113136 8.395614 -5.3231897 -3.1054146 6.3960133 -7.464636 2.281989 5.273118 -5.537158 1.5790267 4.6467576 3.8292363 -0.5777931 -7.551602 1.1056308 5.071918 -11.6601715 3.175711 -0.31081533 -5.438202 -17.087324 9.42553 0.36126637 1.9664664 -8.427781 -9.311443 -5.7885847 1.7855582 4.050865 -2.314337 10.129163 3.3005416 8.039675 -2.0806935 -1.5209049 -0.8736996 -0.18814322 3.0394988 -3.119828 -2.289961 11.146957 2.3158772 1.051772 -3.5301962 10.251697 0.45407414 -13.334294 -1.5405815 6.70877 1.3648363 -1.8071308 0.9387525 3.42946 5.364481 -9.437645 3.962439 3.1335642 -0.6945305 14.512464 -7.663891 -2.9474907 4.164311 10.08509 7.081291 10.053306 1.6934254 -13.589544 -2.9730206 5.7007136 -17.051018 15.685783 9.2705965 -11.036606 8.999342 0.81302565 5.171206 -12.281201 14.347781 20.166107 3.9254072 7.039113 -4.847518 16.035818 12.435463 -5.688029 0.010560833 2.5085466 4.431864 20.633724 -8.038226 -6.138061 15.99422 -11.374432 2.0284312 9.3215065 4.282857 -11.138214 2.146758 1.2320759 4.9550753 18.257374 9.629342 18.119997 -4.4903774 -16.447056 2.7407882 -9.344207 -0.83474517 5.106699 -4.400799 24.976107 6.5096264 -12.73563 -0.37756157 8.825831 12.020166 8.141498 -1.9906826 -2.1103399 -0.14314954 12.508676 12.123825 -0.14454792 -1.5382423 -9.725149 2.0973217 -9.442594 -0.4253879 0.21387418 -4.407663 3.620129 -7.052167 3.2257054 -0.7782444 6.6525984 7.067439 3.6805756 5.097845 -1.217756 6.152031 3.06378 1.217663 -0.63391334 1.1681105 -1.3078368 -2.403754 6.4017735 12.885138 5.053493 1.1750623 -0.9725689 2.0785093 2.943668 9.478808 1.9247943 -1.8745673 -6.9423933 -1.8971688 -4.8661246 6.347682 -2.4025981 1.2740046 6.689985 -4.406781 -2.6319168 -2.1844733 -1.6152954 9.04745 -3.2411585 -10.673754 -7.443983 2.5934892 3.2532387 3.107416 -0.1539949 3.4779763 1.2715757 2.1397743 -1.8921953 0.59464705 10.583365 -2.448505 -10.430741 -5.206134 -2.0838442 -0.5533457 -0.9768892 -3.2222903 9.544698 1.7526988 0.15661155 -4.8523617 -1.1205931 -2.7267256 3.5456197 2.2141206 -5.0942535 5.7604294 5.8324013 8.195975 -0.39710808 -13.552631 -4.7614274 3.9654474 -5.5292625 -4.704256 2.813192 -1.1926074 2.9418433 -3.004449 5.658467 4.443802 9.100033 -2.7162404 0.74909955 2.1941423 3.0221179 -0.28580108 14.506161 12.782915 -1.2768018 -8.777193 6.4302025 6.3433046 2.3845859 -4.233992 0.23297551 -0.59952337 9.23991 -9.121351 -3.923967 -4.9371347 8.722811 2.564158 5.803058 -5.5914755 15.508681 -2.398327 3.21555 -13.829542 -3.6389875 -2.0537214 9.1954565 4.0031724	1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate(2-) is dianion of 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate arising from deptonation of both OH groups of the phosphate. It is a conjugate base of a 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate.
5121664	0.69464487 1.7296234 0.80819905 -1.0576901 -1.6975423 -2.4821625 -0.35248044 1.1052876 -1.0416989 1.7882851 1.2972584 -1.3580142 -0.050265938 -1.2524318 -1.309134 -1.386968 0.38686264 -0.13704847 -1.605391 1.5985887 -2.6730835 -2.6604125 -0.8701994 -2.4063196 -1.5813801 1.1492621 1.7029675 1.5741302 -0.7276674 -1.9789795 -2.1046124 -1.6678959 0.6143653 1.8395059 0.39629558 1.4081092 0.78771603 1.7827568 -0.070258304 3.9222207 -1.8508496 0.28094995 0.73322594 0.15116934 -1.888773 0.98793817 0.38901475 -0.42194772 -1.4533238 -0.42942306 3.0215764 1.0434976 0.9154605 1.323211 1.6793675 0.768286 1.2507837 -1.1596963 -0.20915055 -0.325219 0.94475806 -0.8159601 0.12195865 0.15399478 -1.1283221 1.2460378 1.4616492 0.33306304 1.331988 0.2802267 0.98447824 2.1441174 -2.3463812 -0.50930464 -1.459244 -1.8227929 -1.1664939 -0.7838264 0.43584904 0.5063622 -1.2340432 -2.581673 -0.713089 0.2820084 1.6938915 -1.7191164 -0.44485968 2.1524808 0.79604894 0.51586795 -0.8793529 -0.033050798 0.46696812 1.8434627 -1.3227026 0.76309437 1.7101157 -1.4923785 -1.6548067 -0.18083254 1.804167 -0.4914189 -0.8481227 -1.4773326 -1.812867 -0.6896677 -1.2933582 -0.21430838 0.053616866 2.3434217 -0.46879476 -0.5259049 -1.3922334 0.46113947 0.6675105 -0.030846521 0.63792527 0.8349857 0.59427834 0.58230966 1.1875165 -1.4656818 -1.5450156 -1.124744 -0.48128164 -1.1344644 2.637642 2.561015 0.14935023 0.70773655 2.4171078 -0.25434548 -2.7995207 1.4134753 1.758216 1.094665 0.36491492 -0.20660783 3.1114438 -0.28159875 0.28575674 0.18239339 -0.39863914 2.7837412 3.029513 -3.7439632 -0.363786 1.6915241 0.66097176 0.5323846 -0.094234645 -0.6003231 -1.067619 -0.57112676 0.22154814 0.5649601 3.2071538 1.262372 1.2915549 -0.12312396 -3.0808835 0.83369994 -0.19226544 -1.5845685 -0.34397256 -3.060824 3.01 1.0195138 -2.3980355 0.7164272 -0.5169953 0.8512195 1.8751332 0.52961266 1.0912062 -1.112161 2.762356 2.3145888 -0.14489938 -2.304212 2.6819284 -0.017059103 -1.922589 0.23830208 0.8900256 -0.008906439 -3.0130606 1.138714 1.2350643 1.1377153 2.941407 2.7952733 1.0329394 -1.2915686 -1.6712973 0.2663734 1.9168587 0.86377054 -0.30297005 -0.12945625 -2.871745 -0.6078002 0.35611436 2.033803 -0.7650434 -0.79250324 1.2606456 0.6530094 2.055077 1.8712481 0.12680142 0.39179346 0.86864233 0.20880683 2.7370498 -0.12125452 -3.0071223 -0.93534356 0.6897727 0.21802247 0.7610517 1.4218707 -2.2347312 0.4917327 -3.3772838 -0.07986543 0.13047881 1.2723706 -1.1739691 0.68263596 1.0653634 2.5788126 -1.6088505 -1.4295074 0.9445438 0.49194932 1.2965401 -0.59063935 -0.68248034 -0.38676304 1.3768238 0.19547689 -1.0289606 0.4232742 0.7892373 -2.2291214 0.48407748 1.3754665 -1.9674859 -0.44642195 2.2599182 1.5366533 -0.04188744 0.71978915 -1.5077066 0.16798568 1.9614768 -1.3658513 1.0967108 -1.321926 0.2887843 -2.2542033 -0.20479043 -1.0329094 -0.8206111 0.024359107 0.53275216 0.01431042 1.3390645 -1.785988 -0.34659305 1.2795155 2.097773 2.1469352 2.3632526 -0.8117759 0.006465476 -1.3111377 -1.6774633 -0.68624526 -1.6174852 0.76416194 -0.7028678 -0.74054223 0.8689361 -0.20806682 0.23791674 0.17386115 -0.120263256 0.25181752 4.033525 0.054420847 1.1685661 -1.0095527 0.17373808 -2.0010936 0.28136316 0.8098175 2.5095086 1.3743104	3-fluoropyruvate is the anion of 3-fluoropyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-fluoropyruvic acid.
49859656	7.954183 18.731272 4.5300393 -11.273155 6.839716 -22.792658 -6.8375263 16.353462 -1.2084792 9.453498 15.905228 -19.637619 -1.6458545 1.3578917 -2.1597369 -11.041186 -0.0696478 9.359231 -30.177797 5.062532 -15.929666 -12.590406 -6.8063984 -23.238838 -11.557668 13.54041 -1.9791715 19.28226 -12.307178 -16.004923 1.0312973 -8.539174 -1.1397032 14.498233 20.988747 9.667141 -7.237388 28.218243 -2.5064971 9.057066 -11.178976 -9.565492 -2.7130508 -8.986594 -23.63847 -0.77001643 -0.74898696 6.883193 -2.6436203 13.723668 22.759579 4.421275 14.214214 12.151612 16.790245 -14.844709 0.3138099 -5.7413197 -6.88 -8.122927 0.039844543 -21.888227 4.79896 24.13894 6.5813727 1.5236876 2.2798603 -0.68691087 10.5451565 -3.8290176 0.73891187 1.0664877 -17.16627 13.994472 -4.922173 0.508005 -12.706093 16.753214 3.935563 6.096766 -13.61476 -10.446006 -0.9806441 11.562858 2.6807122 -0.49497366 14.998213 11.877808 26.118591 -14.967255 2.827235 7.8759127 11.344135 -1.2599075 -4.257021 -1.8672236 12.608514 -2.7581408 12.482012 11.260236 13.267462 10.309309 -16.598837 -1.6325768 -14.161237 6.649723 7.4195776 -1.4982067 7.622488 23.931545 -13.87973 6.5287123 -15.964342 -3.546392 14.234718 -0.3182671 -4.131038 4.108639 18.5598 18.324682 28.200651 3.5150917 -25.403439 -2.7864492 12.957222 -34.94198 26.280464 26.437513 2.3597667 20.917469 21.856142 -8.534701 -15.831147 16.352825 27.224371 -1.5457221 14.551551 6.821301 31.043509 8.306094 -10.523189 -1.0405346 0.28622174 11.73946 33.91123 -29.352106 -9.435077 32.626755 -22.460804 4.5643706 15.52489 2.4180331 -23.361841 2.3255816 -10.198568 11.604218 21.128548 27.185764 34.21647 -7.1786685 -23.385067 2.529752 -21.593082 -15.814719 16.181004 -5.3594747 28.584032 19.899456 -17.07591 11.482465 14.179072 18.4605 3.9496622 -2.2504835 -4.8721194 -4.3364425 33.215385 11.744626 -15.347541 -19.556675 -0.8864471 3.470331 -12.504787 -0.51379967 14.896249 5.7154884 -2.0103297 -1.2248712 10.587568 10.88982 11.049153 25.381075 -2.1755924 0.13963963 -5.7862477 4.656655 3.9750972 9.2039 3.9125645 2.3997467 -17.5469 -7.998415 10.132108 15.610787 8.791455 -8.498277 2.3360105 -1.7331662 5.613858 9.2605295 -7.172529 -1.9989355 6.3887935 -11.206318 -3.5340185 4.2987404 -11.21914 1.1481571 21.747055 -7.9325867 -8.119082 0.13766566 -13.147224 10.762699 -35.774887 -2.926233 -12.415274 -2.272091 -9.279157 9.192157 2.7555065 10.247231 -9.08428 -8.939286 -0.34792003 1.5270721 29.354992 -1.2547307 -10.368204 -1.539884 1.5412768 -8.528143 2.6824045 -7.3916054 10.930769 3.8375163 6.8121223 -7.0915985 -5.846493 11.101813 14.079738 2.0348895 -0.46628904 2.787034 4.9957843 3.7453358 8.644118 -23.15036 -14.81287 -7.6630507 1.804378 -11.1145115 -0.20309642 -7.397129 14.16591 -4.930156 0.7126463 -8.690646 14.597662 -6.370147 -8.458983 -2.2042289 9.21832 1.1319094 14.510962 26.31304 -4.2895145 -17.400158 13.656778 -2.387008 -3.2840703 -9.777629 -10.198291 -4.1795864 19.761484 0.65940505 3.11933 -9.985052 13.066809 6.9460382 18.13528 2.451336 20.479414 -4.926773 10.629087 -19.389025 4.502171 0.16942304 8.755905 14.173643	CDP-dipalmitoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-dipalmitoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-dipalmitoyl-sn-glycerol.
126456544	3.3400862 13.228683 -7.179371 -6.4212127 -11.552611 -1.92844 -7.7940907 8.340404 -1.8866912 1.4091353 8.023305 -11.418841 12.547064 29.762259 1.310533 -9.655247 15.401418 1.4519157 -19.774908 5.4057407 -6.972762 -7.5396085 -3.86477 -15.158208 -8.428989 -2.2812142 5.025752 16.23366 -8.729426 -7.428584 -7.187015 -4.319201 6.800231 12.28663 11.291477 14.863882 4.1504893 9.850832 -1.1660856 4.819751 3.3370504 -8.625636 0.6817244 -15.360613 -5.9001513 0.78849447 5.5986156 -3.6697774 1.1686838 0.7424674 12.602927 -4.428233 8.379139 16.782043 2.1416512 -0.75065064 -1.9047567 -10.701366 -5.1775937 1.7127681 -0.69439876 -0.0024688905 -6.548659 12.068489 -2.3965943 4.30548 -0.39517248 10.4155035 6.631322 -8.373679 12.55121 6.495576 -14.900522 -10.76551 -6.2105403 -2.9952135 -14.373039 14.253423 19.931719 18.871346 2.003555 -12.808134 7.7265153 10.666768 -1.3933344 0.28147703 -0.88066167 1.3597313 7.2188 -9.158256 -12.02645 6.3014526 7.971863 -0.3454433 -7.5830975 8.239113 3.6494064 0.19340695 -5.912151 2.3389757 6.4086385 -17.118923 -17.047152 -8.835693 -2.309151 1.9448951 7.6066866 -6.644815 4.8258495 -0.021918617 -3.8543677 -2.4606204 -17.066174 -9.5027075 1.7271924 -4.5408707 4.198161 -4.683088 5.6161704 15.254948 13.281048 -4.4680815 -11.391043 -9.013302 10.357636 -17.999315 15.549012 -0.95495796 0.44468367 7.4802995 13.064464 -11.372263 -19.061563 -1.2345793 20.982336 1.8111603 2.6996684 -2.9489925 21.583805 17.782244 -5.04077 -6.8642516 -3.1881905 14.138027 13.009861 -11.728902 -3.2738414 8.649729 -12.11315 1.8910301 2.6373227 -0.07898229 -39.66448 1.7236145 0.20614149 -8.423571 9.807193 10.469799 8.251496 -14.64959 -8.219397 12.849761 -6.079097 -9.753705 10.090246 -5.9037647 4.822846 12.977517 0.22698301 0.9860871 -7.011419 3.4218104 6.4435034 -5.775418 3.0242946 -3.1175692 12.105 2.4800496 6.851394 6.298229 10.858582 -5.291801 -5.96574 -7.890526 10.411373 -15.05917 -21.567291 9.02471 6.600819 1.0793469 21.28046 14.647263 -1.1066483 -5.755101 -8.287347 4.382715 6.931874 -7.9188447 3.1237528 -2.4668765 -4.8691945 -9.341582 7.4595575 5.6167088 -6.6168356 1.863071 2.3506916 -11.212934 13.976765 2.2511477 0.93421656 18.47442 10.987704 -0.5869201 14.472514 -6.080202 4.6278067 0.6866138 4.5307446 0.8575473 -0.091347344 -6.923084 -13.107669 4.5752835 -22.881895 -2.3865907 11.710131 -13.304321 1.0601157 -11.880584 1.6685024 9.969167 6.2073736 -13.84545 5.606348 -3.2400026 8.674857 -4.555613 5.5305405 -0.40002263 7.751818 -9.256685 -5.594778 -8.479808 -0.18927589 -2.9212384 5.74182 6.5078216 -1.1063118 5.6699505 10.563391 7.2620425 1.5028484 2.7298865 -1.6044457 -1.685361 16.308584 -10.203835 -0.95127964 -15.02271 4.1149464 -11.835146 -11.525272 -0.091988444 -18.504448 11.173785 6.276489 -0.7475914 3.4513245 3.1665742 -3.7296908 2.7609565 12.333091 14.865693 -0.5989871 -5.9644585 9.399524 16.367342 1.0760375 -11.000056 -21.813673 -4.528898 -14.312645 4.555144 7.503977 -5.6308174 -0.89908105 0.013692051 12.216253 -4.6656823 5.1688333 5.038143 13.481524 -3.8346019 1.464373 -3.0604045 3.4898398 4.871104 1.7580062 5.1298003	Mycobilin a(2-) is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of mycobilin a; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a mycobilin a.
20055044	5.607351 9.199916 -1.083528 -2.807064 -5.7440634 -12.235907 -8.183643 -1.647882 8.678664 11.024949 9.508571 -6.6158934 -6.3445635 17.809156 6.396062 -0.10188219 16.63572 -4.844149 -21.493685 10.87966 -5.8984385 -18.840706 -15.351068 1.1228933 -15.171854 0.74752927 -1.3365561 20.738495 0.92000407 -9.208174 3.8693948 -0.32421002 -1.1836538 9.929065 19.317087 -1.2021201 -3.3573365 11.0190325 -4.8683686 -2.5553129 -10.467136 8.080254 13.8191 -2.9642155 -0.73016775 -6.6964307 1.8387355 -0.9833088 -2.5162985 12.387811 10.588 -10.034234 10.360601 -0.31193808 8.646658 9.774274 -5.0773973 10.483092 -5.1985397 -1.6364868 10.844745 -10.72431 -5.346937 19.177013 -6.520473 -3.7713196 5.8344827 5.6402473 5.147347 -5.663226 -7.695649 1.5696305 -11.288265 3.1833823 5.8935184 -6.375023 -10.187204 20.12699 5.098894 8.44483 -9.514767 -3.7878187 0.91061515 11.017115 3.6787076 -10.42031 7.684509 -6.690084 19.827274 -6.927692 2.8632 -0.86834097 -4.824291 2.9717686 -6.8997135 4.42625 2.5544171 3.3083138 -3.059052 -6.6744213 4.5903254 -12.91436 -14.490467 -0.8070956 13.107102 9.285765 -6.8103023 -13.72036 -5.663674 11.843425 -12.220815 6.559536 6.198573 -0.85783195 16.881496 -8.729656 -3.8709705 0.19537073 11.339231 9.836077 5.645405 5.5483775 -8.65555 -3.498244 12.990193 -23.126059 18.498104 6.6310916 -9.839362 12.279554 1.99857 4.6712747 -16.275938 11.410174 19.347227 6.7373514 7.941562 2.3308942 13.601151 14.691827 -7.0808787 -1.0235351 -0.4832916 5.465913 8.161842 -8.395119 -9.320904 11.820231 -10.580159 -1.929364 -1.1876819 0.9458334 -12.065039 4.5682406 5.09298 1.289139 13.577791 8.43575 14.162952 -6.155414 -15.125453 2.3858986 -9.518687 -4.5131927 -9.232902 -2.374772 23.589315 7.7468452 -14.890853 -5.1305885 5.747176 10.21403 3.7233362 1.0465933 -5.4822187 -3.1650832 3.7562125 13.739309 -2.7596548 3.3221269 -9.734758 6.909339 -14.537934 -0.9135997 4.649941 -0.9425259 -5.7806296 0.110955365 4.8103704 1.2178975 9.999843 6.864445 5.8320394 -3.0027804 6.0302076 2.9943464 11.007912 -1.8843061 3.0856853 7.0254498 2.8942616 1.1244607 6.654837 16.319496 8.490206 5.8031096 5.1780763 -0.41135687 3.2965982 10.758571 2.3441873 -4.52743 -9.74119 -11.844144 0.292598 5.85888 1.2452657 -3.5484924 -0.87834704 1.3423417 5.5647573 -8.809174 -4.25667 2.397937 -0.67133063 -13.861415 -6.0663314 3.015071 5.3836656 7.4834294 0.83162737 0.6591115 8.878473 -1.2931898 1.5858521 5.5217395 6.6592283 0.90054476 -8.842239 -13.234839 -7.440182 -1.7739905 -8.444467 2.4029655 -3.04616 -3.9207525 0.6325438 2.6515539 -6.9748235 -10.486573 4.3272543 2.0615857 -3.6118538 4.301955 1.708308 11.778111 3.8620708 -9.155775 0.2753401 2.5773606 -11.404445 -0.3914346 -4.550738 0.41062626 -5.2585616 -7.7598777 1.5033482 -0.4205638 8.551127 -1.1042546 0.7939424 -3.9288626 -3.5539973 10.016908 16.457233 1.1671907 -3.2652674 -2.1338637 -1.3740379 -4.1149793 -14.426226 -6.197787 -0.9662709 5.9029856 3.5340605 -13.047574 -15.598028 -2.554124 14.491271 4.8124185 5.1304784 -4.78808 23.100035 1.2952724 -2.8288162 -20.550848 0.87671727 -6.188912 3.986848 10.036523	Tanghinin is a cardenolide glycoside that is tanghinigenin attached to a 2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl residue at position 3 via a glycosidc linkage. Isolated from Cerbera manghas, it exhibits cytotoxic activities against oral human epidermoid carcinoma (KB), human breast cancer cell (BC) and human small cells lung cancer. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, an acetate ester, a monosaccharide derivative, a tertiary alcohol and an epoxide. It derives from a tanghinigenin.
127864	1.1415503 1.8217424 -0.019049264 -4.2447486 1.2214763 -3.3851957 -2.3721318 4.0903296 -2.9840584 2.9510174 4.382969 -5.679116 0.0566791 -2.4981334 -2.0691729 -2.217178 1.8764157 2.3434017 -6.824148 2.0061553 -4.695727 -7.350357 -2.849821 -8.344045 -1.5268788 3.9165952 1.5143332 7.2289805 -2.810872 -5.308631 1.7286217 -5.305081 0.6809486 5.259149 4.665813 4.5547223 -2.7072945 9.087437 -1.2818177 5.227596 -3.7565777 -3.265041 1.8820399 -0.39159185 -6.074696 -1.4582356 0.28844848 0.73634833 -1.522641 5.2217593 6.130671 1.8466558 4.973348 4.4325285 2.6479297 -2.4854293 0.7873448 0.45498705 0.12230897 -1.7850153 0.54292685 -6.3476562 1.4083315 7.531217 1.78192 1.3317984 2.294489 0.7152868 3.1948264 -0.672843 -0.5820463 -0.43147835 -4.4190884 2.2140965 -1.0379854 -1.4878845 -3.6404753 6.383912 2.6624749 2.0522623 -5.912409 -4.22949 -0.038635 6.0421667 3.1250346 -2.5682225 1.6432878 0.6409393 10.223632 -4.5650015 0.78989154 3.8174815 1.8012886 1.9850585 -2.8799367 0.6714655 1.5059844 -0.76874095 1.5077798 2.6206646 3.3857937 0.3298775 -6.1562576 -2.3343787 -1.6566995 2.33672 -1.0950692 -1.6346558 1.041156 7.718198 -4.665866 1.8695296 -5.490926 0.005419962 3.0018463 -1.6067847 -0.57264614 3.559729 3.8198652 6.17558 5.990215 0.8094149 -4.466716 -2.0185196 4.4522157 -9.887385 8.062081 7.441334 -0.033947885 5.585512 7.0081334 -2.023244 -6.0621576 6.05879 7.089031 -0.68846303 3.8387258 1.196814 10.151426 2.4605012 -1.822528 -0.09551576 -0.8154572 5.2660446 6.400661 -8.5019655 -3.1492615 7.939879 -5.5366507 -0.5242921 1.7630851 0.25302523 -4.9480944 1.8586673 -2.5072453 0.63236 6.5726657 4.828629 9.6056595 -2.9408553 -9.457297 0.6537134 -6.0038853 -4.8277903 4.072158 -2.3639154 6.970336 6.771975 -5.6643467 1.705749 1.4321021 5.5884027 2.6124318 0.9532957 -2.5058672 -1.3289084 8.510258 5.927332 -7.288396 -6.256057 1.5049108 1.1195796 -5.4190345 1.4737887 5.1697993 2.7905357 -1.9355208 0.7019767 2.6967337 5.201147 4.2769027 6.558651 0.419845 -0.2022347 -1.7114713 0.48177987 2.8233354 4.6866097 2.661391 1.0162642 -5.652224 -2.1306658 2.6485503 5.1763783 0.43672198 -3.0602095 1.8525088 0.551437 -0.0961036 2.5199234 -0.667133 -1.6999321 3.940675 -5.122246 2.0221422 1.0867395 -5.4255147 -4.7762575 2.0232537 -1.0652599 0.27821866 4.115017 -5.7737913 2.648682 -9.759543 0.69080216 -2.2337427 1.3287805 -5.386769 2.7758622 -0.49201626 0.30044758 -2.8882897 -2.718455 0.609125 1.7702594 5.1984663 0.7452502 -3.2027965 -0.35670108 -0.123058796 -3.3365545 -0.9182463 -0.57838345 1.9882312 -0.32731143 2.6647458 -0.548439 -5.0280194 2.2498975 6.726251 1.1298895 -0.46594673 1.5369288 -1.7470205 -0.5397055 5.959874 -4.51952 -3.4276628 -4.5053864 0.23148015 -5.7560496 -1.5950423 -1.8140744 1.4511875 -0.7703612 -0.59067374 -2.1388412 6.002071 -0.9389522 -2.7262902 -3.071505 2.85221 2.9398491 2.9544463 3.203918 -3.7854 -2.4353256 1.1659507 -2.321001 -6.9930906 -0.4821519 -0.9063011 0.9220333 5.4095693 -0.11682671 0.53751165 -1.4344735 5.0765657 1.6497192 6.912723 -0.99655336 6.1009955 -0.90894735 1.9997184 -8.928511 3.645742 -1.1245229 1.4439769 6.1399884	N-(3-oxododecanoyl)homoserine lactone is a N-acyl homoserine lactone that is the monocarboxylic acid amide arising from formal condensation of homoserine lactone with 3-oxododecanoic acid.
53735	1.7080973 4.628438 -3.833281 -3.2872531 -1.772441 -0.6519691 -4.0906506 3.0960956 -1.7015736 2.290174 6.5022955 -5.9941673 0.8576237 8.061844 1.2954818 -2.914768 4.665038 -0.64656484 -8.150688 5.0755243 -3.018045 -3.0559485 -3.5518901 -3.6871521 -1.6905516 -0.55106956 -0.83180165 7.536719 -1.2177376 -6.5602884 0.8062351 -0.5094547 1.404774 6.0423813 2.1161325 4.4839997 0.8080028 5.2350774 -1.0403085 -0.40824607 -1.9857832 2.5331802 3.8854294 -4.303614 -1.6771783 -1.1059794 5.4822087 -4.686766 0.020586327 2.167509 4.917298 -1.9569131 2.49729 2.914846 -0.43911496 0.625068 -0.99695826 -4.2223377 -3.853219 -0.6723328 -0.050212607 -0.83426994 -0.3243534 3.867052 -3.2621744 2.121878 0.12113627 1.7668283 0.7875561 1.2202343 -0.45903763 1.0350485 -1.9049178 -0.75886893 -1.1012045 -0.83216715 -2.7234118 6.1414933 6.334626 5.902778 -1.3117627 -3.488407 2.401905 2.9096272 0.3404747 -2.8124588 1.8131092 -0.5386681 7.9735384 -4.016307 -3.0184174 -0.95514095 -0.17089371 0.69128245 -2.423887 3.8945868 0.8223172 0.24215004 -1.5035894 0.71809816 -1.4243702 -6.4192576 -4.8719115 -2.1873634 2.2907553 0.9927702 0.7755611 -6.1260605 0.16136912 3.6573784 -2.7215743 -1.2737982 -3.8864536 -1.9328775 4.339994 -1.8368533 1.8586204 1.8581192 0.36700535 3.6341012 1.2891538 0.18182413 -3.9334335 -1.2724178 4.172066 -8.606916 6.632749 3.3049638 1.1239535 4.2448864 5.4958544 -0.1485228 -8.207794 5.293678 5.8185434 2.3568816 2.6240869 0.2579734 4.439443 5.505474 -1.5533338 0.50120425 -2.8450022 1.4487548 6.6256695 -5.455127 -2.7422636 5.2922354 -3.8452497 0.13128194 3.575372 -2.327476 -7.016246 0.7810322 -1.7839283 -0.62797356 3.3500204 1.7813151 2.198468 -4.908456 -4.0080748 -1.112896 -7.3338747 -2.0850322 2.0823722 -4.1015105 8.808851 6.4958324 -4.4874706 -0.15378147 1.0232655 0.45073992 5.7027354 0.34316167 0.7749476 -3.3228445 4.652961 4.0501556 -3.5251348 0.54181826 4.356531 1.9043031 -3.7358737 0.27009475 2.0946455 1.1239886 -4.68221 4.7978673 -1.6839676 1.2960353 5.0872135 0.3399408 0.86110306 -2.268251 -1.5762275 -2.1977882 0.9423159 -0.7469727 0.10366663 0.7251666 -0.7287616 -3.789919 0.48359874 3.129552 1.4960304 1.7550834 1.1675521 -1.4276128 2.3526788 4.6134663 -0.18014678 3.5270166 2.4876797 1.1726052 3.6717112 0.3566999 -1.9285918 2.2866135 -1.1888161 -0.6296559 2.1658945 -5.0922656 -5.576232 -1.8358657 -5.810658 -1.310742 5.0232615 -2.2562249 -0.47089443 -3.1912394 3.266918 6.485665 0.46219754 -2.5717604 -0.6380178 1.5488735 -1.9273387 1.452744 -0.67275125 -0.68955445 0.8405793 -4.286845 -4.50514 0.89067936 -2.8904867 -3.8465233 3.4566667 1.6950872 -5.766024 0.19307612 2.249087 3.6225832 5.377955 -0.81583035 -3.1552598 0.3370438 2.334899 -2.5488908 -0.26158583 -5.6995564 -0.4166379 -1.6832099 -3.695411 3.5913014 -3.6265259 -0.65807366 -1.9220877 -1.2287862 -0.38169554 3.1373847 -0.16933244 -0.9064554 1.7142488 2.7754257 8.377615 -5.523402 0.51737386 1.893588 -0.9498387 -1.4104767 -7.435783 -4.2343855 -4.956413 5.761808 3.5087752 -2.7071533 2.152285 0.2249515 3.286602 0.17235267 1.8047557 -0.5397912 7.3526783 -4.6110134 1.377508 -6.187238 0.52303714 1.8714497 -1.0568788 4.2490225	Oxadixyl is an oxazolidinone that is N-(2,6-dimethylphenyl)-2-methoxyacetamide in which the amide hydrogen is replaced by a 2-oxo-1,3-oxazolidin-3-yl group. A systemic fungicide used to treat seeds of a variety of food crops, as well as lawns. It has a role as an agrochemical. It is an aromatic amide, an oxazolidinone, a carbohydrazide, an ether and an anilide fungicide.
13832708	-2.8486252 8.353795 3.5498235 -2.8486454 -4.054827 -18.78519 1.0447104 -1.1378188 8.359717 4.437184 2.1816397 -5.2949004 -7.40451 3.6369534 2.4993021 0.554641 5.822538 -6.897336 -20.798443 11.139834 -6.0172815 -17.281162 -10.944339 -6.035943 -5.7954144 3.2337599 5.0819817 7.0964503 0.896092 -7.592309 3.4427245 -5.693497 0.974507 9.674522 13.774203 3.0424116 -5.4150925 9.584252 0.014669776 1.2302732 -10.373188 5.2271576 1.9882655 -0.37909442 -4.4466987 0.2970421 -0.9085688 7.6860256 -5.034192 17.413128 8.790446 -2.1057105 8.720879 3.5627656 10.845324 2.3147836 -1.1270462 12.502606 -2.5818186 -3.2917767 6.9482965 -8.2578335 3.5147371 9.780029 -7.1687613 -1.06031 7.562576 3.2902467 -0.71260095 -5.6451564 1.1447399 4.915941 -11.308693 1.6389091 -0.19829312 -4.3818073 -12.80444 9.290733 1.6195636 3.660556 -9.6643095 -8.294597 -4.3318386 3.9459426 6.38833 -5.1120524 7.8245707 3.4390354 9.601859 -0.7037379 -0.0026268363 -1.5702013 -0.76188433 5.2511396 -1.4116497 2.2060845 7.693267 1.6415964 -3.9359243 -4.1401234 9.766792 -1.8248533 -13.269383 -3.6946797 7.971645 1.25781 -4.9647865 4.1181326 0.6070916 6.4424906 -6.8995485 2.337999 1.1654114 -1.8630319 13.987794 -9.0078535 -4.7303653 6.634365 9.53817 7.659417 5.4331646 3.679273 -10.970152 -3.6149755 7.683711 -14.003453 12.7788515 11.3356905 -10.5955715 7.8145714 0.19305699 7.7277975 -15.713511 14.262763 20.251848 0.630037 2.3486319 -2.174538 20.104145 11.318385 -6.5227776 -1.0690248 2.7970507 6.072614 18.86672 -11.562831 -7.380513 14.35481 -9.238211 1.0737104 3.7072833 5.3078084 -12.074154 4.293526 3.890058 4.160445 17.809067 10.164487 17.380293 -5.1959534 -16.106937 -1.2653722 -8.805584 -1.5723742 2.8190994 -3.287492 24.699911 5.572 -11.27775 1.205184 6.215486 10.001108 9.184816 -2.858563 -4.3589773 1.4915893 17.640415 15.765728 -4.7919703 -2.690106 -8.397299 -0.95004237 -11.221769 3.945673 2.452385 -0.665848 1.2497942 -4.4250197 5.5568037 0.4861795 8.846925 6.3419585 4.0363607 2.7248907 2.0785666 7.5537496 6.4339643 2.6148713 3.424123 0.64566416 0.08116758 1.3757167 5.646972 11.056693 5.4608054 -1.3540108 1.7143378 -1.4674768 1.720649 6.4795527 5.4406347 -1.217276 -5.8705587 -1.4249644 -1.5024115 7.1648536 -4.2425256 -1.2035649 6.970902 -3.8524327 -0.19685793 1.2690034 -2.8441226 11.282381 -8.494852 -7.2124085 -7.813315 6.660035 0.27297032 6.7063193 1.6305313 3.1943254 0.38864377 0.7915509 0.6022681 -1.1170757 7.462513 0.910112 -14.03921 -8.838139 -1.1333017 -0.15963098 -1.9506338 -1.8881763 8.587506 -0.16508344 -0.76059747 -4.4289517 -4.4484863 -0.8199334 6.678814 3.6450279 -5.418061 6.6260777 4.6119695 5.180255 2.2257156 -11.034413 -4.5531693 3.5162344 -5.721961 -6.9338484 2.158943 0.056131743 1.3523285 -2.694629 7.286167 4.2074924 10.541405 -4.6189284 2.0864162 1.8942832 -2.1669037 2.0260053 14.084586 13.313592 -2.8988497 -5.8188043 4.2371492 5.3641415 -1.5096347 0.6520296 3.085019 0.8781215 9.538864 -7.6304207 -6.1339107 -1.1430001 10.935188 2.3058133 7.9047446 -9.51469 18.680777 -4.273382 0.63034123 -17.849085 -3.0043387 -4.0424924 9.140411 6.049313	Alpha-Neu5Ac-(2->3)-D-Gal is an amino disaccharide consisting of D-galactose having an alpha-N-acetylneuraminyl residue attached at the 3-position It has a role as an epitope.
345501	-3.9456162 2.744153 -2.997861 0.27900708 -1.5328242 -8.647909 -8.957563 -1.910698 0.86647266 2.6144001 9.43307 -10.302381 -1.2163512 16.917126 7.208595 2.4736388 7.0153556 0.9779718 -14.468912 9.706249 -1.2432392 -5.890781 -3.4623995 -5.402708 -3.5037854 0.6354896 -3.9796867 14.325707 0.8720983 -1.4324466 7.56703 -4.569656 6.4593763 7.1607714 3.2962642 3.1978827 -0.8090131 4.331718 -1.5859505 -5.5420637 -5.0425215 5.7327204 -0.04186696 -5.73726 6.598526 -11.962514 8.98201 -8.744053 2.599746 6.6326623 7.3864822 -6.2112093 7.0271997 3.9494448 1.8293995 4.106794 -6.861739 -0.9091835 -4.806038 -2.5156631 -2.4612029 -4.0793476 -7.5623703 9.134578 1.4869156 -6.6647077 4.718529 2.9690623 2.032923 1.7381579 0.7115936 -0.03534645 0.476102 1.5642956 0.610617 -3.4613116 -12.278776 16.56948 10.185684 6.6961603 -1.2099202 -4.3288093 1.3526523 2.2426727 2.3256319 -4.267972 -0.9478197 -8.680419 16.862783 -5.96221 -3.5190105 -4.943982 -0.7005564 -1.7774478 -2.0406528 2.829625 1.8967949 1.3542668 -0.43511814 -2.7875547 1.8181715 -11.837663 -10.356312 -4.7495375 7.988982 5.6270833 -1.2601248 -9.501105 2.8908954 4.431382 -3.9038498 -1.802306 -3.2181268 -1.2182088 11.743621 -5.2846603 -1.1117071 0.99272335 5.6712937 4.5396323 5.6029644 1.3328061 -2.6291218 0.26540142 11.2046175 -14.292709 10.315092 7.751219 -7.6567917 4.3332314 1.5687249 2.6957061 -10.902584 2.3706217 13.923296 7.7603245 2.7975483 -0.5755815 3.4415665 9.879308 -3.75588 -1.821956 -2.534317 4.2024865 7.040834 -7.172498 -1.6901207 0.11454578 -8.685662 1.6568412 5.5297375 -2.1137607 -14.864993 3.0222015 -1.5045704 3.748852 10.003439 -2.070303 2.552189 -9.276918 -9.744499 0.204652 -2.990448 -3.6363266 7.776725 -4.6406555 11.407068 8.329201 -4.7270813 -6.5769806 0.6579803 3.4650183 7.1352954 -2.2552881 0.12902077 -2.1818073 3.0549808 7.046516 -4.559808 4.958056 1.0048293 1.3006102 -10.1361885 -4.8416653 5.2702847 -2.8021307 -4.044065 1.7072483 2.3189678 2.894269 2.7183585 -3.779688 2.5317833 1.3717571 -4.7354445 -0.11631453 5.487404 -3.7108722 1.0258605 1.0757952 5.4203744 -4.3839374 3.869467 6.05607 3.7095983 0.627007 -3.2765896 -1.8365633 2.6019752 3.9381783 -0.58266187 2.9269283 1.5627129 -5.1063094 4.7066383 4.8670163 1.712149 3.2605603 -3.6053772 -2.0599036 8.005141 -10.846354 -7.28575 -1.7329688 -5.943292 -6.3001556 5.8613467 -3.059756 0.19410205 -4.927704 5.752377 8.319223 4.4525533 -1.9289823 -1.0585276 3.179605 -3.5154955 3.3474596 -3.6298912 -3.245556 -1.5183443 -9.969184 -7.6339717 0.7431228 1.5323298 -2.6080768 5.3385563 0.7317583 -5.1758 -3.015241 2.214324 8.275818 7.0752306 2.7576182 -4.874414 0.13379568 4.239725 -7.9200826 -1.1462632 -5.4830384 -4.1744704 -7.123518 -4.229248 3.868851 -10.729337 -1.5831926 -4.4812927 1.106123 0.95865095 6.6102724 1.5045723 -7.469111 1.8000652 9.439549 13.477514 -6.047414 4.156061 4.9398465 -0.14301094 -2.0030704 -16.139969 -6.7874184 -9.627158 10.44445 7.864757 -7.902981 1.5841944 -2.1792169 9.317852 -0.18638533 0.053477682 0.027453255 11.90621 -3.6790123 3.7858062 -8.864437 -0.44785786 -5.229283 1.2296753 10.556153	Deoxypodophyllotoxin is a member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 3,4,5-trimethoxyphenyl group. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a lignan, a furonaphthodioxole, a gamma-lactone and a member of methoxybenzenes.
54511713	1.6846712 8.725041 -2.5002174 0.5937195 0.12509285 -10.294592 0.2832339 6.8697834 7.3727975 1.5167732 2.8279982 -6.2646165 -1.6702361 9.35019 0.9718782 -0.79132 4.6486187 0.31450427 -15.641391 8.712654 -5.203895 -8.971291 -7.4288893 -4.727453 -5.555106 -0.7936198 -0.24391824 6.24129 -1.8797585 -6.2142286 -0.7292131 -0.15546389 4.0117497 5.7783175 8.574723 3.4602373 1.9050065 5.5893693 -1.8984742 -1.2849606 -3.993736 4.182704 0.45287782 -3.1470833 -5.718644 1.2305701 2.4470282 1.0592086 0.017228156 2.6920269 7.2387276 -2.8990042 3.2393756 5.0556755 5.0600915 -3.5678236 -2.5748925 -2.5092528 -4.732795 -2.5821455 1.3438544 -1.9638642 2.8169925 6.8613634 -4.436201 1.2593001 0.8098018 4.2251134 2.5613604 -0.6663859 1.7781019 3.0556812 -6.775437 2.099 -0.47669166 -1.5214559 -8.198813 6.6926064 4.0606356 4.511668 -2.7380867 -6.8921404 1.6860348 3.4108214 -2.0571218 -2.183732 5.8753138 2.4631035 5.9883394 -4.790558 -2.1464412 -0.28883985 2.0675726 1.8173224 -3.395007 0.904307 5.9785533 -2.5209937 -0.51129735 -1.9268954 1.442659 0.48934382 -9.701792 -2.1775987 5.1527624 -0.8780835 1.368298 -2.0354009 0.30122408 6.3208494 -4.307195 -1.8221371 -0.1606437 -0.5850347 7.3193026 -3.2363625 0.04165949 0.106625095 6.0968685 5.376675 6.1597247 -0.6077834 -12.424036 -2.6173937 5.474272 -7.5143237 10.869222 5.3103557 -1.7615036 6.0306554 4.5345335 2.3501163 -10.767528 8.6918955 14.432865 1.5231498 7.3101764 -0.04774578 8.822848 10.370161 1.141221 -1.77719 0.04094857 4.4927225 12.788675 -4.3528514 -3.9306343 10.98108 -7.0465865 1.612273 7.2306137 1.374046 -13.449878 -0.9210606 -1.1672227 2.8343678 11.411254 5.975031 7.154997 -4.8840613 -7.2213106 -0.94476575 -11.954252 -0.9583291 1.6388144 -7.308728 15.454254 4.090751 -7.6941047 -3.269396 3.5501482 2.32559 7.806797 -3.645231 0.27871042 -1.3327966 9.351647 5.0152144 3.0088756 4.345049 -1.0296407 -0.58768123 -4.076924 -0.15484977 5.240624 -2.8007505 -0.36949846 -2.198875 0.61992794 -2.6333244 6.4579873 3.2276387 1.9690735 -1.3587953 -3.2241695 5.347932 2.0730207 -2.0301044 -3.4888935 0.27192503 -2.9668355 -4.5000553 3.9646404 6.0136585 3.6982281 2.989446 2.4361634 -4.139891 3.7490025 5.989514 4.1724668 2.3121424 -2.5362492 2.422007 1.813673 3.1468835 -0.86629534 2.3153377 2.5162618 -3.8029518 -3.6552687 -5.480455 -4.293046 2.6213472 -5.5977335 -6.25344 -3.8426518 -1.2494344 0.9244749 -3.5581646 0.7194796 4.3573036 -0.3881006 2.2312918 -3.7563105 -0.52496636 5.853773 -0.45106664 -2.4714565 -2.9608264 0.29495603 -4.8650784 -4.790252 0.19748484 4.007087 -2.5697074 2.170653 -1.654746 -1.4976666 -1.222283 5.724833 3.5591373 0.008394048 0.86150503 -0.77144 4.222027 1.217874 -10.043074 -2.048717 -0.59241587 -2.9099095 -3.2417054 -3.3284464 1.539542 -1.6206963 -3.0744162 3.467096 -0.7540993 1.320441 -1.378118 2.693619 2.7523859 3.0802836 -0.93263555 8.659607 4.3450756 1.2121925 -5.6612253 -0.5883084 0.19048217 0.14984381 -4.6645885 -2.606432 0.89586437 3.3266315 -8.063763 -1.6067692 -2.5723789 4.661717 -0.3965878 0.9763377 -5.7390075 10.256464 -3.1988902 0.05300075 -6.2489343 -1.8430835 -0.016588666 2.9605744 5.063938	5-carboxy-2'-deoxyuridine 5'-monophosphate is a nucleoside monophosphate analogue that is 2'-deoxyuridine-5'-monophosphate in which the hydrogen at position 5 on the uracil ring is replaced by a carboxy group. It has a role as a Mycoplasma genitalium metabolite. It is a nucleoside monophosphate analogue, an aromatic carboxylic acid and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It derives from a dUMP.
21286229	-0.48187864 0.80399466 0.6391699 -0.68050855 0.16284749 -1.0677356 -0.7045688 1.747102 -1.1938248 2.3520582 2.4234283 -0.84732044 0.58593404 0.22906704 -0.1477597 -1.2509214 0.17854235 1.239256 -2.0542243 -0.22603525 -1.3657814 -0.6972674 -1.8570211 -1.3095343 -0.6754274 1.1845587 0.37579876 2.0844767 -0.7442431 -1.0041486 -0.33338735 -1.991288 -0.44270766 1.0508941 2.5825279 1.6378071 0.08802564 1.7899393 0.3287415 0.5170405 0.04538226 -3.323125 -0.5965799 -0.34620807 -1.6704355 1.6240075 1.2407283 0.41347042 -1.0633698 1.451654 2.036512 -0.3096572 2.4149244 0.42411178 0.48614722 -1.1470561 -0.46430796 -0.5335392 -0.66563046 -0.2249263 0.3752369 -0.50862855 0.4737109 1.4131904 -0.27901897 0.87485206 0.09662647 -0.15741792 1.7402415 -1.5412637 0.49867976 0.89610445 -0.75951874 0.299214 -0.5996119 0.48720527 -1.092135 0.9041753 0.43576849 1.5704255 -1.4904023 -0.9453708 0.6072483 1.1656303 -0.30226523 -0.6398209 1.2632773 0.57956076 0.9102832 0.2967373 0.2827116 1.7262219 0.9517281 -0.33458936 -1.5967134 -0.73407567 -0.011615947 0.02966509 0.5419805 -0.81522816 0.46956792 0.99006414 -1.0788509 -0.92379546 -0.6865651 0.15296897 0.5735989 -0.7975921 1.484299 0.33282563 -1.8371811 -1.0400062 -1.9812636 0.32345724 0.7330964 0.15479232 -0.106456526 0.09175081 0.9894568 1.2387619 2.412395 0.45214438 -0.76160765 -0.7140988 0.4825613 -3.418146 2.0143785 1.5870689 -0.34927782 0.7023359 1.820384 -0.22703625 -0.5778856 0.39095664 0.40605563 -0.3551626 1.0442028 -0.25361115 2.941078 0.99866736 -0.6083181 0.06542504 1.0354635 2.0231652 1.2130172 -1.375719 0.3707891 2.118092 -2.2440999 0.021363147 0.5803939 0.7240166 -2.6586497 -0.7870265 0.5408447 0.41087228 1.6995225 0.70962816 2.5564218 -0.2376363 -2.2228646 1.7309343 -0.45163342 -1.1832335 1.5920591 -0.9672359 0.061165288 1.4221814 -1.9489375 1.3880857 1.010554 1.8965073 -0.34182224 -0.5954926 -0.0043763816 -0.72412825 2.0951371 0.22730893 -0.9873261 -2.3264651 0.8118317 0.3913588 -0.44572055 -0.10591036 0.84869975 -0.25704163 -0.62535226 -0.09646271 1.129596 0.6282934 1.1097392 3.2090516 -0.4010909 0.0016277581 -1.5011067 1.182919 0.09794822 1.092789 1.4057583 1.0078945 -2.1207583 -0.18624353 1.1099906 0.65877014 0.02980119 -0.052133713 0.0948063 0.7143164 0.6545593 0.73301286 -1.051415 0.73956835 0.78436494 -2.1442635 -0.47006565 -1.6927974 -0.08251015 -0.4897929 1.4250736 -1.00631 -0.48364133 1.9610146 -0.692599 1.2646489 -1.5380081 0.2940874 -1.1075948 -0.36905605 -1.5441241 0.85421145 -0.7927331 0.13846721 -0.3769997 0.028811589 0.9272186 -0.3461247 1.7011305 -1.1247238 -0.21047708 0.26617914 -0.1259017 0.52749467 0.4788895 -0.80380774 0.30372307 -0.0347647 -1.4858462 0.9269026 -1.5070362 2.4364371 1.2592263 -0.02262938 0.61715955 1.2896295 0.8842174 -1.3162198 1.1972909 -2.7852614 0.39993182 0.20565322 0.7903644 -0.5786567 -0.3284021 -1.3321223 0.39132124 0.48764163 1.2470818 -0.007583827 2.2555811 0.6528101 -1.298142 0.14618461 -0.08468878 -0.12239361 0.95350724 0.53193176 0.7669109 -0.17397587 0.28346735 -0.57392836 -1.1607219 -0.24122576 -2.0276046 -0.34992316 2.4145248 -0.27897698 -0.35733205 -0.34174597 1.8834417 1.7197131 1.0365148 -0.034940347 0.7513892 -0.698992 0.027775481 -0.511232 -0.19015715 -0.14410037 0.888648 0.047866926	3-ammoniopropanal is an organic cation that is the conjugate acid of 3-aminopropanal, formed by protonation of the amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 3-aminopropanal.
86583379	1.7683403 8.15044 2.9775722 -3.1053324 0.31706953 -6.6870894 -0.7483183 2.965444 1.009097 2.216605 5.1333823 -3.2246547 -2.4744473 0.39526948 0.17866015 -0.93887067 -0.009935703 0.1315256 -8.46417 3.8242567 -5.5339975 -4.834328 -3.1535215 -4.0073094 -4.2815323 1.0946122 0.69931537 3.2120855 -2.278077 -4.0500445 0.5132689 -2.750079 -3.1387768 3.344299 5.8081365 3.660131 -0.5224681 5.952418 -1.9274793 -0.0021455735 -3.0738406 -0.45972294 -1.9633586 -3.517498 -3.9088197 1.3316753 1.2343537 2.3899753 -0.94960344 3.9552197 5.3874125 1.2539647 3.3572001 1.224554 4.2281184 -2.4963095 1.5349567 1.7146882 -3.3048754 -4.0206256 1.1838729 -5.512088 4.955829 5.403622 0.2867563 -0.436584 3.9211247 -1.9805689 2.0706127 0.82797056 -0.004315555 3.4541736 -3.543439 1.7775325 -2.0805259 0.9989038 -3.9083304 3.6764634 1.3618913 2.5835512 -3.1278005 -2.0968966 0.21700244 0.6287123 0.8625501 -1.5409985 5.8232093 4.886971 7.7324777 -1.1005263 -0.75396174 -0.44781578 0.5323155 -1.1097536 -1.1346889 2.7246876 2.743164 -0.05743146 1.6609632 1.2129669 4.9083495 2.2923663 -4.019421 -2.7637854 -1.8253082 -1.7370768 -1.3617468 2.1065395 1.1783682 3.3969603 -3.2547786 -2.782587 -3.5809207 -0.9882501 5.0123453 0.07691407 -4.2076693 0.7814212 3.0624053 2.0575554 5.063354 1.9303907 -7.8870726 -0.23811442 2.333593 -5.3973007 5.8061366 6.8794866 -1.5989685 4.066006 3.2742374 0.87327075 -4.6107616 3.9927487 6.8164225 -0.72634655 1.3727789 0.83612716 9.164671 1.5201113 -3.1458402 -1.6207626 -0.6021561 3.4088204 9.153509 -7.3571076 0.28347826 8.095615 -4.7806 2.0494666 3.6268005 1.5842805 -6.6953053 0.35412288 -0.44470206 2.436029 5.4474564 7.587285 7.3883133 -1.875317 -4.718556 0.06164816 -4.0577807 -2.7563949 4.1528883 -1.7724994 8.189473 0.5519625 -4.7510805 3.4806843 3.2309551 5.620924 2.4957364 -3.0188587 -2.8035326 -0.7016505 9.053093 5.2300715 -0.5522651 -4.875415 -1.7666698 0.15845144 -4.4379597 0.7540482 2.3388307 0.7892318 1.9769611 0.7092488 2.8818047 1.6900194 2.2618322 6.653825 -0.5205433 0.26446936 -0.7969367 1.5303073 2.4430094 0.9564834 -1.6537217 -0.24983099 -2.8980114 -1.2506245 3.333942 4.760327 3.5760257 -0.32989362 -1.3084974 -0.8241524 1.355437 3.5696514 1.072995 -1.109552 -1.2405066 -0.9395745 -3.6312 1.6607324 -1.7433295 1.4450116 7.2043023 -2.4644837 -1.8107593 0.75029266 0.018125027 4.147647 -6.937484 -2.7513084 -2.8288183 2.5792394 -1.2207959 1.8214409 1.1044316 3.5859482 -1.1110783 -2.2915668 1.8811611 -2.365016 5.508432 -0.21422021 -4.5007076 -2.1979885 1.5914307 -0.58192974 1.964271 -4.0896645 7.8458385 1.1353692 -2.4991798 -0.84336174 0.3668349 2.7804058 3.0711355 2.1932104 1.084188 0.33368587 0.82323885 -1.7043405 1.9256167 -5.859203 -1.9371804 1.1949272 1.0683613 -2.7410612 2.3809884 -1.7702339 3.9452565 -1.2202089 1.593904 -0.8053742 3.9004521 -4.045017 0.758909 1.840702 -0.59736276 -3.1294613 7.5335975 8.066389 -0.74401057 -6.812696 2.3379784 1.4475186 1.3571634 -1.5741992 -2.3723712 -0.27797788 6.6072536 -2.8588018 0.058968138 -0.57488674 3.6058798 -0.2246455 3.8020177 -1.0179408 5.938726 -4.3931193 1.9877807 -5.7601814 -3.9337957 0.97455096 3.142305 3.9896626	Sn-glycero-3-phosphoglycerol(1-) is a glycerophosphoglycerol(1-) obtained by deprotonation of the phosphate OH group of sn-glycero-3-phosphoglycerol; major species at pH 7.3. It is a conjugate base of a sn-glycero-3-phosphoglycerol.
126456538	3.9353755 7.243145 2.129048 -4.067162 -2.469296 -6.491391 -5.287507 0.9907773 -7.7638874 8.084387 11.689702 -5.4118648 3.0627818 2.201824 2.2425401 -4.7670555 4.8041334 4.6224356 -11.740854 3.3001585 -1.5105636 -2.99073 -2.1639314 -7.631007 -5.6915045 6.1805863 2.1591172 11.245527 -2.5996263 -6.3559465 -0.48935616 -6.507138 -3.0943348 4.8772736 14.149125 5.179514 -0.488645 8.923318 -0.24548599 4.7919765 0.23880054 -7.221649 -1.00705 -0.9704567 -7.2830544 2.7068932 -0.020010233 1.7401413 -2.9391801 5.3915095 8.579986 3.532786 7.9291234 5.818467 4.518707 -4.6487637 -1.7824265 0.5141019 -0.739323 -3.2523785 1.0032429 -8.17243 -2.0738535 10.445132 1.8909159 0.14838555 3.0680807 0.4713968 5.072956 -10.925874 3.685481 -1.4159396 -4.3288713 0.62051404 -0.6485939 2.4665682 -4.4955626 8.202284 2.3782077 1.5694574 -3.406876 -0.284384 2.2472615 8.778741 2.2463 -0.13126981 -0.6645755 0.09621664 7.4473705 -8.209786 1.9106405 4.0955095 7.1445413 -2.5892928 -3.6709402 -1.1831378 0.1151416 1.6390691 1.7007892 1.4715772 4.0434027 -0.03687869 -6.016757 -0.42832673 -5.97349 5.6973953 0.08364916 -0.7362443 4.1623297 6.685162 -4.635871 1.406964 -9.738979 -4.8450894 0.8516582 1.6216472 -6.60567 5.885425 7.3540144 8.498965 13.670031 -0.0007075146 2.3166454 0.13861926 9.418736 -19.239258 10.161911 12.20385 -5.790929 10.3682375 8.994298 -7.0160213 -5.1300535 3.8967183 9.391723 -2.471099 5.269399 0.042479996 11.276917 5.71271 -2.101953 -0.56109095 3.370136 5.775108 9.729043 -12.376118 -3.004658 10.399146 -7.9662814 -1.3679135 -0.17681405 -1.1713074 -11.218253 0.8383351 -2.2157965 1.8314772 1.7258475 7.6968327 13.787231 -4.0714025 -12.427222 5.444346 -1.9452872 -5.2984614 8.7097025 -0.530561 4.325836 10.409183 -4.7136364 4.7986794 0.5021803 6.5495834 0.5817996 3.1528032 -0.43473294 1.6918871 10.752314 3.649081 -4.1013303 -2.9896257 -0.11570519 3.9142056 -4.758981 0.019537225 6.400693 0.7129347 -3.2287815 -2.1306577 3.8697755 5.7931232 2.1886783 9.2562275 0.45976004 0.031481862 1.4027467 6.4786444 5.579494 3.563486 5.1335335 2.7795405 -0.27463898 1.1916294 2.8099124 2.3316073 4.465302 -4.9699388 0.75650465 -5.2045603 1.5441839 -1.8559635 -2.9645772 1.6185668 5.4900155 -9.362152 3.3106325 -2.4601054 1.4652016 -7.07658 4.6555796 -4.1725483 -3.27479 7.4953027 -5.8147345 4.3908877 -14.324342 2.92185 -8.362937 -2.1719635 -4.5300155 4.3924446 4.963056 0.8994508 -0.48497814 -4.490452 2.8560112 0.5141499 11.283843 -3.6772633 -8.563395 -6.4830055 -1.9287324 -2.024711 0.2647386 -2.816688 0.6741928 3.957803 -1.6779027 -0.0145156495 -4.1776285 9.955708 9.491451 2.4894729 -2.4060917 2.399607 5.38856 -2.888732 9.319397 -3.6607683 -9.629697 -5.849407 3.6585827 -5.175663 -3.1050093 -3.4862933 1.5650238 1.4920609 6.660861 -3.2330158 8.9356365 -2.405248 -5.645814 -1.1239319 1.9251306 2.2523577 0.113475606 12.46342 0.8961533 0.91254556 6.623876 -4.2864323 -6.178758 5.8185525 -2.6803083 1.4253722 6.906471 5.7055116 -0.20101221 -5.2565746 8.019265 6.8206406 4.895688 1.0080913 6.429961 -1.0315835 4.357097 -2.42115 2.099237 1.0769777 1.4716334 2.131054	(5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoate is an EpETE(1-) that is the conjugate base of (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acid.
25066467	-2.4257703 6.8342915 -4.216542 -9.085575 2.8588526 -9.9055395 -12.392177 8.399929 -5.455556 4.315831 12.20032 -10.440155 4.054357 11.378562 6.995346 -4.6415634 8.035944 0.16628774 -17.637037 9.182127 -12.236608 -4.7657247 -0.90481323 -13.680715 -3.2500017 -3.8357494 2.213005 12.641355 -7.022334 -8.784463 1.3687819 0.9551556 7.2818475 11.945637 -1.460118 10.6502695 9.719544 4.8555164 1.6720669 1.0237552 -5.0381207 5.8344684 1.1054724 -8.40544 -2.776577 -6.3921633 17.083935 -10.233708 -0.62443936 7.0031986 14.104262 2.3740952 9.004272 6.578556 -0.70056665 1.7091289 -2.5046258 -6.123678 -8.672066 -3.4707627 2.952932 -2.1134317 1.6625302 4.0227203 -4.2865806 2.1469736 1.9525267 -0.14519286 -1.2273995 8.189926 1.4437218 4.680148 -8.29916 3.2096083 -8.200491 1.6981398 -9.567372 7.5106616 14.2118 13.211012 2.455195 -4.8816957 2.543987 3.990065 -1.0156975 -3.7714508 0.8518414 -1.6611242 15.507068 -4.586344 -9.859703 -13.346918 -1.1609886 5.5818176 3.249275 3.5691712 4.8379197 -0.18109295 -9.100152 4.4791303 -2.471621 -6.543069 -7.070687 -3.1511629 3.330329 0.7534811 -1.3509251 -7.047909 1.206533 9.487525 -7.7867894 -7.6973705 -9.526697 -5.723924 7.039115 -7.4976215 4.7074647 5.8633795 2.7483592 10.678039 5.234463 -7.8883195 -7.1672053 -3.2168453 14.303568 -10.269568 17.212456 10.180928 -0.14968577 6.493932 9.823509 0.17741396 -16.721159 6.6469626 13.643375 5.3312335 -6.0187645 -8.444836 6.338193 11.592594 -4.911128 -3.9356732 0.4317004 7.666421 16.483906 -18.127491 -6.3255296 5.9786873 -15.097819 3.2642546 14.590714 -9.004603 -18.554901 5.8826394 -2.3243282 -4.328844 5.1723866 1.882692 3.2070618 -13.653704 -1.6086874 -3.5928175 -12.955949 -4.2293153 8.223317 -8.795131 18.802797 8.747499 -5.957546 -8.738765 -0.48361534 -4.7434797 14.624213 -2.7552009 8.8954525 -9.33476 7.338063 1.6858175 -9.164626 2.6978025 15.019816 -1.937442 -3.9522464 -0.4573758 9.077133 -0.17961042 -12.5975275 7.0327253 -4.8256526 0.9717609 18.092789 -6.961448 -1.2606275 -5.552368 -5.3975077 -5.4511747 1.5528034 -4.53739 -0.0066297725 -2.2536614 4.0348487 -14.758187 3.654806 4.856597 -7.02517 5.764083 -1.0448122 -2.524365 13.627554 6.732523 -1.721604 14.475422 5.364194 10.621409 11.417619 8.735766 -6.384688 8.466909 -4.4178233 -1.3504442 8.196583 -18.530056 -16.987911 -7.3397603 -12.995403 1.378203 14.625954 -6.313588 5.0681624 -5.8643227 0.21831012 19.935575 1.8497963 -8.572199 -3.4053588 4.601226 -3.6511505 2.6516132 5.563211 -0.5798286 4.815092 -7.5453205 -5.6446867 -0.42986163 -0.3831468 -1.9806532 10.185421 1.1692778 -10.9695215 3.4922028 4.9009113 14.194254 15.550949 -2.880465 -15.402241 0.8481162 6.8594327 -8.651988 4.173383 -11.062826 -2.6186006 -3.0890675 -10.01497 6.7069297 -13.512079 -0.50492984 -3.9424798 4.797665 3.6222146 7.3328247 6.2900357 -4.170895 5.9292393 15.672844 22.012094 -14.751594 4.2282147 9.695783 -0.3570792 1.0747817 -15.674675 -10.992837 -10.557689 12.796423 8.728793 -4.7897816 5.5128813 -4.819959 6.9551115 -4.118952 9.522859 1.6603194 14.193942 -7.8865414 1.8419075 -13.268955 0.77260774 8.448141 1.088293 5.821953	DCC-2036 is a member of the class of ureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl substituent, while the other bears a 2-fluoro-4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl substituent. It has a role as a tyrosine kinase inhibitor. It is a member of quinolines, a pyridinecarboxamide, a member of pyrazoles, an organofluorine compound and a member of phenylureas.
72193725	2.9439063 3.427622 2.9538102 -9.656414 2.3143296 -5.6638384 -2.1415665 8.069385 -6.392315 4.3659263 5.34964 -10.339864 0.20056325 -5.1290927 -3.2065182 -6.026426 -3.369389 7.121949 -9.479339 -1.4543145 -7.516546 -4.677093 -1.1057997 -17.634462 -2.330845 11.625515 1.1009809 9.968284 -6.974777 -6.007043 0.55281174 -6.9949355 -0.038611215 6.923313 7.8573327 6.6638403 -7.5157704 19.109888 -3.55324 10.437242 -3.959723 -12.803642 0.12453297 -1.3732276 -12.360911 0.13494703 -4.0120454 4.229503 -1.2733938 8.084748 8.530354 4.483606 7.544653 7.3507986 5.9349227 -9.635836 2.442577 -2.34993 1.442669 -3.3328161 -2.68403 -12.945222 0.39894718 14.287942 8.495083 -0.11593217 -1.8041575 -1.6459076 3.6536767 -3.6197681 -0.19599515 -2.8261654 -4.597515 7.5297055 -3.5182693 -0.47094432 0.041275814 6.6768427 0.6417606 0.78677547 -8.610876 -4.00574 0.14083889 7.1993246 2.9563117 0.31421968 3.9746022 4.920954 13.413309 -6.7123866 2.7692893 9.584503 7.1037707 -1.8827894 0.66524565 -2.3824751 1.5004745 -0.45578423 6.0670843 10.610826 7.0754757 6.3180027 -6.5356317 -0.9124223 -12.052144 7.0955834 3.0209363 2.638145 6.109904 11.002167 -5.7509727 9.169878 -9.386598 -1.8123443 2.6589675 -2.1851504 -0.4545365 3.5351086 6.966691 12.753266 15.2667465 5.1222258 -10.579912 -0.83675843 3.575119 -17.262903 7.6350703 12.323108 2.1143901 6.4027805 14.231455 -10.464748 -4.1100593 4.266891 7.790089 -2.7432885 7.3042693 3.2769768 17.263845 -2.1871014 -9.499809 2.416554 1.3308115 6.9750595 14.028708 -18.264187 -7.2643147 14.310259 -9.744394 2.2740178 5.3881493 -0.37404034 -7.4146824 2.829649 -7.717363 5.7400546 8.389028 12.852554 18.08018 0.58150053 -12.48908 2.8150725 -7.4905577 -9.734039 9.633697 1.366515 6.7211323 12.131615 -5.152469 9.943298 4.895356 9.566288 -1.7483133 0.4877345 -2.9102445 -1.6351749 16.297327 5.9431577 -15.72282 -17.06363 2.1897192 1.4227923 -5.8232546 1.8419164 8.529228 5.548206 -2.4229934 1.1622565 6.791934 12.13234 4.143962 16.075487 -5.033497 0.40778777 -2.9905019 2.834079 0.31578955 9.488903 7.006951 1.4909928 -10.570639 -1.6531142 5.121584 5.7799726 2.1938238 -11.799604 1.3154256 0.8843644 -0.13843393 0.75536 -5.5691853 -1.210757 6.476676 -12.463716 0.8571014 -3.0437934 -10.942183 -2.0937457 10.943375 -4.7464037 -4.1811333 6.735316 -6.8935194 6.1698613 -23.00165 1.9205676 -5.321615 0.4761815 -8.793155 9.685722 -1.5047445 2.120599 -8.22715 -4.736452 0.21721932 0.4746617 14.67808 0.9242332 -4.387772 3.2222753 -0.5826225 -5.5396495 3.2969682 -3.666655 4.8875237 4.749758 3.9949226 -2.9153214 -5.17568 9.1682005 8.2541275 -1.9070246 -1.9684496 3.271114 1.5116403 -3.7166524 7.4915147 -10.902423 -9.467613 -6.4341497 1.3503604 -8.173869 0.48821536 -5.145553 6.6639237 -0.48186272 0.896648 -9.514552 9.775347 -4.1550903 -8.345316 -4.018043 3.3517497 4.3189836 0.6867547 14.386274 -4.710372 -6.4635777 7.8510633 -6.364642 -7.153764 -2.4874594 -4.3495 -5.7149997 11.066823 3.9920487 2.0475783 0.09752615 8.190628 7.4060264 11.185396 3.5307734 6.573613 0.96728414 4.303748 -9.313475 8.12388 -0.99896574 7.3339496 7.1633515	26-hydroxyhexacosanoate is a hydroxy fatty acid anion that is the conjugate base of 26-hydroxyhexacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and an omega-hydroxy fatty acid anion. It is a conjugate base of a 26-hydroxyhexacosanoic acid.
9995890	-1.6823994 5.883529 -1.3834834 -4.615232 2.0501194 -0.9272435 -6.4616504 3.0514774 -2.0113246 2.5514908 6.4440694 -7.107945 0.4595477 10.570483 3.9285839 -3.454129 3.3589768 0.7380092 -11.965177 4.4424725 -4.877691 -3.7386053 -1.8597172 -8.185544 -2.8611026 1.3714337 0.15449363 7.728699 -3.5054903 -4.111085 0.970621 -0.14217857 3.4430246 6.5035253 3.9751024 5.1734242 0.28740826 6.4011025 0.40395322 -1.7532632 -0.9974592 0.21309744 -2.2249591 -5.3868966 -1.5361679 -1.5797791 7.180744 -2.6683383 1.7484034 6.1383243 5.3920784 -2.107058 3.9671147 3.9444194 0.43656316 -2.1410022 -0.83186185 -3.6304066 -4.754729 -2.974286 -1.9201145 -0.723392 0.882185 3.9176104 -0.88161 -1.7571884 -0.40882996 0.5544681 -1.1648366 2.5615416 1.3635849 2.0304368 -3.7395904 -0.16931464 -3.2300055 1.1008372 -5.204314 7.8854303 6.7240124 6.559164 -1.5406784 -4.57403 0.99871916 1.2611527 -0.9661744 0.6662261 0.15841675 -0.26221603 10.328681 -3.9988945 -4.4691167 -3.0684412 1.6351418 0.15320441 1.6273377 1.323849 1.2417107 -0.6224842 -1.3503269 2.9750853 -0.6953291 -3.4357758 -6.0809803 -2.3588927 2.2586544 0.8076126 2.954922 -4.1461434 1.3560075 5.4416585 -5.602492 -2.3014135 -6.819362 -2.3792808 7.795403 -4.706976 2.3730555 1.5968642 1.5965525 8.487368 5.614343 -0.90540147 -7.9920983 -1.2091867 7.819483 -9.170471 10.734622 3.8543496 -2.1224408 5.484601 7.0119147 -1.5625895 -9.023196 4.17208 9.906772 3.5867379 -1.9801326 -2.8480785 7.6297574 9.0929365 -5.0107045 -2.5941532 -1.9387386 5.769898 7.852447 -7.120642 -3.6426136 5.452495 -9.525669 2.890316 7.373867 0.38695925 -11.82932 2.017875 -3.463765 -0.05092472 7.0633106 4.0169687 4.69316 -8.586132 -4.237903 -1.2983987 -7.3921866 -3.7870111 9.247855 -4.787573 7.4315515 5.5781217 -3.2998238 0.4619422 1.2902188 -0.1611945 5.6123285 -4.074564 2.3817186 -2.962432 4.968302 2.283242 -3.9510415 -1.443759 4.7382097 -1.873636 -2.5789657 -1.4260609 5.5395956 -1.8249102 -3.8095543 4.0209723 -0.5500649 0.18600558 7.4599147 0.9592595 -2.4102526 -1.1143508 -4.2081437 -1.3662214 -0.9948408 -1.8592627 0.45676345 -1.3709538 1.4313581 -6.6430326 2.4514449 4.213724 -0.5562178 1.948342 -1.5826311 -1.3176203 4.675741 3.5321922 -3.1308641 6.8515415 2.7428887 1.0682174 4.653067 3.61055 -1.6254172 6.1041527 -0.6051607 -1.37188 2.2750719 -8.442611 -6.348957 -1.104594 -9.3988695 -1.3987414 6.4687686 -4.6856174 3.0462353 -4.4423923 -1.2824085 7.3188663 -0.29326546 -5.187059 -1.4192406 1.4549602 2.7628875 1.2583592 2.5173163 0.5972923 4.0226893 -5.148051 -2.1636322 -2.3771436 1.8608642 -0.96115136 5.4695516 0.21546113 -1.7892631 3.1181972 3.185764 2.4187067 7.4395885 -0.5027408 -3.9241097 -1.1964734 4.0052953 -8.235609 1.0641958 -7.044847 -1.057424 -4.7151155 -6.5171747 3.8520036 -3.474684 1.4863702 -1.0500968 1.2825072 1.7718817 2.2972035 1.0525244 -0.82959646 3.096231 5.7092757 11.297533 -2.4585621 3.9100707 0.59354293 2.5576074 -0.9858496 -5.5412564 -7.2539005 -5.0208354 3.6292202 6.879283 -3.967626 2.833257 -0.7496232 5.2679524 -1.9120829 0.5495591 1.4731302 8.101669 -2.7041202 3.5161192 -5.3849216 0.71948117 2.303079 0.0974385 4.091106	SCH51344 is a pyrazoloquinoline that is 6-methoxy-3-methyl-1H-pyrazolo[3,4-b]quinoline bearing an additional 2-[(2-hydroxyethoxy)ethyl]amino substituent at position 4 It has a role as an antineoplastic agent. It is a pyrazoloquinoline, an aromatic ether, an aromatic amine, a secondary amino compound and a primary alcohol.
4197	-2.4513507 3.8748848 -3.2119365 -1.0449575 0.66210103 -2.9796546 -6.1692276 2.2895133 0.2988652 0.37498105 2.1388938 -4.540744 2.367167 7.5600395 1.0220709 -1.7497648 2.4014482 2.183461 -9.312258 3.4243007 -1.775517 -0.8352048 -0.4552126 -4.6106715 -0.93971145 -0.8231643 -1.5007322 4.751544 -2.272569 -4.438268 0.5166947 0.1425916 3.5355692 4.1396565 2.376416 3.2475243 2.2807415 1.3958972 1.2094631 -2.440656 0.7129043 1.0448014 0.29806238 -4.2723937 -2.2513247 -2.5414696 5.282706 -2.3573008 0.61477494 0.42233646 5.930429 -0.7314705 2.5910428 3.8301709 -3.2296343 -1.7722598 -1.1398172 -4.1781497 -3.7607422 -0.7727796 -2.370803 -0.019464027 -0.0020003077 2.0692794 -1.710192 1.9696178 -0.9890125 1.8759103 -2.0103033 3.3458586 1.3056059 2.6758826 -2.3827474 -1.9833547 -3.990569 1.1711073 -4.3061237 4.0595036 6.3806944 7.047303 1.8486707 -2.1564183 2.5209167 3.3398724 -3.2418418 -0.8353682 2.3851128 -1.867198 5.5002456 -2.4229393 -4.2598476 -5.5738764 -0.7885399 0.087644115 0.7363918 1.0043242 0.14796947 0.3180726 -3.5676649 1.0059673 -1.6457564 -2.803926 -3.8025444 -2.0988734 2.645808 1.0918009 1.6144291 -2.2171173 -0.7925868 2.2708726 -1.7881842 -3.3124518 -2.4256122 -4.372444 5.1433587 -2.5824695 2.8809164 2.114381 2.0870926 4.85186 2.2795458 -3.0909145 -4.1815634 -1.2714531 6.0959044 -3.3959684 6.8119545 2.2277277 1.3729243 2.1313736 3.7123342 -0.04308661 -6.2850604 0.57738197 7.817198 2.0025797 -0.46940306 -3.6118398 2.4691339 6.578815 0.06365755 -0.62467194 1.1750486 3.047116 5.94957 -4.9491167 -2.8363934 1.7058555 -6.7174096 0.35339916 5.6746564 -2.6029646 -10.835329 1.2437994 -0.24106127 -1.8685908 2.6181116 0.46795475 -0.6126778 -5.6578918 0.86481166 0.45747083 -4.5204177 -0.7711613 4.377797 -4.732347 7.380286 3.0219758 -0.24286664 -2.8070724 -2.30072 -1.827842 6.101238 -3.9868295 3.0427852 -3.969032 3.0904448 -1.3324428 -2.2903202 1.2547396 3.7173042 -0.7212482 -1.4290155 -2.4087465 4.3595066 -1.7996355 -5.81049 3.0775363 -0.8072 -1.1406426 8.7275915 -0.47117636 -2.0016334 -2.193998 -4.0040765 -2.5736835 0.46384045 -1.8419123 0.25415456 -1.9450997 3.545048 -6.4262633 1.5317065 0.8758093 -0.16029075 3.691325 -0.3609577 -2.2171922 6.054558 1.4040205 0.12739784 8.4241495 3.2432678 4.2715955 5.5228896 2.2935128 -0.9373166 4.8841367 -1.2105489 -1.363453 2.0468545 -8.869083 -5.286032 -3.5709884 -4.50687 1.2689046 5.1923857 -5.3272233 2.9837325 -3.6332517 -1.6047215 7.679187 1.5175875 -2.0577445 -2.0471988 1.0151998 -2.0049558 0.7880287 2.324955 0.21744967 1.713366 -7.3527126 -4.3789096 -0.06419206 0.15714638 -2.6366334 5.753215 -0.0907007 -3.7427619 1.5177705 1.7608023 3.0132387 5.8119535 -0.3010015 -2.7937126 0.5914689 3.689527 -5.450616 0.7372566 -4.9477434 -1.7319622 -1.7812346 -5.7035975 2.9176471 -5.122901 -0.49811518 -0.21095781 0.78068286 0.8407465 2.0252132 2.43715 -0.4617103 1.5667841 8.337369 8.4207 -3.7114623 3.828482 5.154609 -0.41273803 -1.4927665 -5.6348176 -6.5439534 -5.352807 5.082328 3.0854313 -2.138864 1.1504651 -1.4859942 2.878197 -0.6502995 1.50918 2.7799263 5.6545687 -2.7276785 1.3265731 -3.7928946 0.40010926 2.2141185 1.3214374 3.2601407	Milrinone is a member of the class of bipyridines that is 2-pyridone which is substituted at positions 3, 5, and 6 by cyano, pyrid-4-yl, and methyl groups, respectively. It is used (particularly intravenously, as the lactate) for the short-term management of severe heart failure. It has a role as an EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor, a platelet aggregation inhibitor, a vasodilator agent and a cardiotonic drug. It is a pyridone, a nitrile and a member of bipyridines.
16219783	3.286743 13.638448 3.0015244 -13.736526 4.0055647 -11.568299 -9.7168255 10.5832815 -7.4672165 6.7687697 14.490095 -13.99013 0.7162132 1.139823 1.7238995 -7.47346 -1.2757927 4.35667 -18.162695 2.6768544 -12.532762 -9.390117 -4.8638268 -17.129492 -7.1225367 9.04726 2.6559362 11.398911 -6.6489406 -10.52731 1.5863698 -6.8436527 0.30207223 9.173848 10.228364 11.354773 -4.6962104 18.99194 -0.85495996 7.859105 -4.5575714 -12.28873 -1.6758723 -2.48373 -11.995461 1.2942734 2.994597 2.2514675 -3.908409 10.096427 13.586454 4.1433277 9.866513 9.958803 7.3663893 -8.922556 3.8851945 -0.3338446 -3.6369016 -5.1625366 0.23197746 -11.720589 4.259004 11.32103 4.368816 2.7627103 3.3441997 0.8238666 1.4557087 -1.4337766 0.9086812 -4.6621614 -6.8226085 6.3052506 -5.2426977 0.20501404 -4.0849857 9.23918 8.601075 3.67411 -9.643484 -6.974561 0.34200478 10.297931 3.6759486 -2.980516 2.501095 4.534341 17.541388 -6.80303 1.1742859 3.3771372 5.209566 -1.1285142 0.36164522 0.6777174 2.7353134 -1.5665698 1.525683 9.500952 4.7838473 4.436536 -9.830502 -2.3219094 -7.958908 3.8615866 1.3507596 1.8518618 7.0053678 11.325144 -13.006138 3.6160169 -10.5251465 -3.6445231 5.6440215 -4.124206 -6.237918 6.4409633 9.053771 16.195557 17.012047 3.296683 -12.782345 -4.0892463 11.615361 -18.873331 15.207266 15.678273 -2.010216 9.212731 12.504429 -7.8009505 -9.443222 8.62596 11.981358 -1.7679749 3.5044281 -4.6590023 20.56921 3.506416 -4.371011 -1.2414076 2.8920443 11.433549 17.692358 -19.650759 -7.383884 18.256922 -14.673449 -0.29158413 8.297602 -2.6274722 -13.663508 3.5945888 -6.197448 1.5964862 9.817098 12.709716 16.255867 -3.9170241 -12.687341 2.0506392 -11.872002 -9.592748 12.930756 -2.4349551 13.589373 12.518938 -8.641173 3.9183319 3.7842867 9.042268 4.5594063 -4.0226054 0.6343537 -1.5092267 21.2731 8.471942 -15.640571 -13.288459 2.6985886 0.43105602 -7.8547177 1.3972448 9.949634 7.666913 -5.242367 2.2603297 6.4843593 8.683382 9.232306 13.864907 -4.9384513 -3.6336803 -5.7597303 0.84050924 1.816916 5.5803237 6.379224 -0.19649167 -6.561061 -6.166593 6.21343 8.396027 2.0204673 -7.328763 1.6360348 -2.2678072 6.2759466 4.004582 -5.6811843 5.154251 6.7603307 -4.7980156 2.1687303 1.1092968 -6.9414973 -0.42921573 7.0639086 -5.123129 -1.7822397 0.7224785 -9.978132 4.2225966 -21.057877 1.0354803 2.3405576 -4.4892282 -3.9273012 4.600309 -1.8189495 6.5957837 -4.562651 -6.248251 2.4600093 0.5925617 9.612749 2.165197 -2.9564095 0.6409413 1.90838 -8.855153 -0.27011278 -3.3319147 6.6471066 2.983046 5.8975587 -3.6075888 -8.666379 10.862708 9.203188 4.278232 6.3234277 1.8783709 -2.6912506 -6.9502993 11.219742 -10.854573 -7.025728 -11.382601 3.9612725 -9.557915 -2.7854402 0.28700545 2.6544344 0.012416933 2.3899126 -2.4509366 11.647391 -1.3683866 -2.9765449 -2.286932 4.7669473 7.1839375 11.644618 8.698452 0.4422914 -2.4869366 9.173469 -3.7263427 -10.404561 -2.7279975 -3.3506596 2.851314 15.458319 2.8157191 1.6311442 -1.5802631 9.582066 4.0804086 14.323076 4.216484 10.244916 -4.873941 7.0028973 -9.350551 5.207396 1.0165575 4.768856 5.1854296	N-{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}sphingosine is an N-acylsphingosine that is sphingosine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group. It has a role as a fluorescent probe.
3038	-2.5171657 1.8404062 -4.7065573 -0.5331602 2.650371 -6.5256877 -6.811781 1.2532289 0.10525108 -0.7958357 6.196896 -6.423211 -2.7087915 3.8876045 3.0151947 -1.9642245 0.8080737 -1.4039458 -10.988209 4.285397 -6.567091 -3.1788416 2.3150854 -3.0345502 0.78906214 -0.48755485 -1.6415966 3.442691 -3.940445 -2.3332374 -3.1425035 -1.6989878 4.247166 8.337463 -1.217113 5.1067166 -1.5673482 2.843249 1.2763793 -2.0459025 -2.1517544 -1.0701777 0.43134624 -1.7855991 -3.3339555 -1.1321677 6.7665105 -5.9654694 -2.5933762 4.685396 1.9228995 2.6384664 5.6087275 3.8190737 -0.87557745 5.9093575 -6.5798573 -0.8405943 -5.230348 -3.7337382 2.1072853 1.1733418 0.4182081 0.12752548 -5.052822 1.0004116 2.7390254 5.725718 -1.5624955 4.333905 4.1340494 1.0918429 -0.8966745 -2.1044385 -2.963759 -3.49037 -3.2023628 6.034438 10.442107 9.525739 3.1641774 -3.9341812 -2.1405685 1.8519046 -0.24306357 -1.1848795 -4.402177 3.2092884 7.1758356 -0.74115527 -1.4158196 -4.10598 -3.1419 2.7991862 -1.5004898 2.8152657 4.013796 -1.7058569 -5.1869555 4.157781 -1.0062796 -1.1541393 -6.8987174 1.9221089 2.8043377 -0.75876546 -0.5070306 -2.628429 1.4161962 1.8701421 -7.8874416 -0.94064236 -0.15127996 -3.7503107 3.2620943 0.22359419 3.347066 1.8647877 -2.4318256 7.5024095 4.086645 -4.7846584 -5.922866 -5.4613853 4.6390405 -1.058668 6.858602 -0.9357104 -0.65164346 2.4210548 3.6512802 -3.0312657 -3.4242456 5.1163206 5.1797175 1.2684324 2.9855363 -3.6757648 2.1139593 4.034342 -2.0898268 -2.395249 -0.6264428 -1.0664884 7.6311135 -2.6908972 -5.5213504 5.550343 -3.765436 -2.3366814 6.855152 -4.516914 -1.28829 -2.4489832 -0.9821605 1.2173132 5.7163234 -1.4800239 -2.1144822 -2.0339818 0.8292453 -1.578326 -6.321839 2.0767372 4.1600304 -5.391945 8.088003 2.4236422 -4.324988 -3.2226086 0.9475262 0.0009526834 6.7801833 -2.8541875 2.376567 -0.6890691 4.8971853 0.283225 -2.0899832 -0.25689483 2.0014718 4.6409 -3.3561165 -3.4340618 3.8836036 3.2938318 -4.175819 3.5551336 1.9127432 0.05369697 7.6092 2.3579557 2.466907 1.2279577 -3.9023051 -3.6092591 3.266957 -2.610342 -1.9948376 -3.1828089 -0.48433697 -10.8750305 5.0013328 3.7126706 1.1717796 2.79821 -1.1253244 -0.4532665 4.5292306 3.8213189 -5.923362 6.5756106 1.429755 3.5664046 4.64641 0.8486334 -0.831847 0.47048604 -4.986224 -0.5511018 0.8177265 -7.7570705 -5.840352 -0.4700625 -1.6629755 -4.3096013 4.1047606 -5.6120625 4.3413363 -2.1585076 3.041581 10.243922 1.3032691 0.730947 -1.4937785 2.5729265 2.0808237 1.1141104 -1.8257805 2.1891503 0.5393013 -5.795079 -2.063368 3.055331 -4.373872 -1.0326958 8.431752 -0.9796982 -3.4110122 -1.3682795 -0.5932121 4.419651 4.2571826 -0.63472223 -6.917627 -0.591009 2.5381532 -1.6990175 3.2717705 -4.7764006 1.7159367 -2.8667855 0.1621227 4.581899 -3.05934 -3.9310482 -0.85108083 4.0670366 0.3750298 4.5214014 3.0536416 -3.588944 1.4598653 8.733253 8.943736 -5.4220347 1.8793126 3.181284 0.87826955 -1.7410774 -7.434441 -5.7243066 -3.0681164 5.804129 6.0908523 -3.8259692 5.5785084 0.05945673 3.8973527 -1.8521458 5.413452 -1.6468279 3.6264439 -3.516762 2.6885629 -1.3642927 0.72014564 4.332438 2.0418396 1.7235203	Diclofenamide is a sulfonamide that is benzene-1,3-disulfonamide in which the hydrogens at positions 4 and 5 are substituted by chlorine. An oral carbonic anhydrase inhibitor, it partially suppresses the secretion (inflow) of aqueous humor in the eye and so reduces intraocular pressure. It is used for the treatment of glaucoma. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antiglaucoma drug and an ophthalmology drug. It is a sulfonamide and a dichlorobenzene.
46878489	-0.49579093 14.275245 -0.2159513 -4.9863634 -3.2206879 -13.720791 -7.4285026 7.386359 0.8593461 1.9723998 11.536185 -13.62318 -1.830262 14.374033 1.1980929 -3.4671233 -0.5776008 0.74945664 -19.071413 7.0699263 -13.944664 -9.50885 -5.4468756 -9.5168705 -6.5341134 2.0790784 -0.07372667 9.356397 -4.6243377 -10.711316 -1.1742268 -5.552007 1.7244383 8.544089 8.008141 8.399506 0.46585545 5.602685 -4.3567286 2.9813263 -4.3848257 -0.24426442 -2.456691 -8.110871 -5.2234087 2.1137884 8.182303 -0.05496771 -1.5285124 3.7748284 14.177572 -0.16028519 4.5719266 7.3856816 3.9504342 -3.5793343 1.3367516 -4.670596 -7.7849236 -3.1437593 -2.6334283 -4.671934 3.48344 5.412344 -2.9999204 1.5769731 5.25142 2.5936563 -0.46272963 2.1803708 3.6548545 5.182683 -7.1781936 -0.9833313 -6.9171696 -0.93697554 -8.350162 8.2546215 7.6395664 9.691579 -2.5298507 -9.982283 2.1181078 2.1371021 -0.9019379 -4.1183634 5.5960064 7.353323 11.879378 -4.6480165 -4.3556447 -7.510928 0.14837861 -0.47029293 -1.788422 8.077635 4.1646876 -0.35083103 -4.334741 3.2266104 2.4721894 -2.2912304 -9.792585 -5.1108866 2.2251885 -5.60297 -0.67911905 0.62008506 0.07981084 5.452667 -6.6065497 -8.759774 -7.273438 -2.301687 12.757678 -2.1627448 0.06286353 -0.16775341 7.2268643 8.988435 8.8253975 -0.9382979 -16.664598 -1.7800621 7.600253 -8.496351 13.632571 13.699788 -1.1469792 4.667776 8.98516 1.9238694 -13.652953 4.2336874 16.338566 2.4459896 1.947052 -3.4089077 13.381968 6.866587 -2.6073983 -4.5195556 -1.7111418 9.32048 16.441898 -9.814159 -1.2205689 9.69186 -6.8228264 -0.14245625 9.1492 0.14440371 -21.728498 0.3921152 -0.25976327 0.41094634 10.62524 6.3834376 5.3916254 -8.063373 -3.9818654 1.4175526 -10.022858 -7.5903955 8.317936 -9.133535 15.807978 2.759917 -5.108203 1.5127133 1.4284122 4.6243258 8.140459 -6.734862 0.27103573 -3.4755394 12.745029 5.5491285 -0.583768 -3.7668264 2.6853406 -1.897491 -8.023635 -0.14373483 5.637425 -3.5006614 -3.195468 5.9944386 3.401154 0.7320138 10.636341 6.64567 0.5427712 -3.5679073 -6.0655184 0.4081666 2.805068 -1.3159121 -4.78958 -4.1449747 -1.8473959 -5.6159525 4.284663 6.1935086 4.2124844 4.6078873 0.3563861 -3.132403 9.360403 4.2161884 3.2637362 3.8950195 1.1530958 7.1976075 3.3111384 4.059475 -2.181206 6.7178016 3.6369908 -2.3841689 -0.74519134 -12.055335 -6.5351725 -0.65760446 -12.463066 -3.4911675 4.538261 -5.5697713 -2.0119834 -2.5380871 -0.060627133 10.865714 -0.2386755 -2.1558232 1.5841233 -5.619743 4.3323283 -0.04109305 1.0427214 -1.7869148 3.2913294 -7.943568 -4.332865 -4.1793756 8.964775 -1.3614612 2.66491 1.7185907 -2.2853463 3.0301576 8.441247 5.2516627 6.0595403 4.817648 -4.9613767 -0.23290892 3.6776235 -7.6977696 0.06961346 -3.6415706 4.2955813 -5.181037 -4.639707 4.274538 -3.73492 2.0568833 -0.114497274 -0.39803103 4.594275 -1.8506149 5.2485933 0.22528572 -0.5984032 5.4839644 17.715298 5.1099887 5.7915635 -3.3050976 0.33609173 -0.40802908 -3.4141412 -7.312031 -5.7731566 5.719291 11.849598 -3.4566689 -0.6414271 -0.8598165 7.0936327 0.23283312 5.8240786 1.0770613 13.272545 -12.792448 2.1339777 -7.527377 -5.4125924 2.6409676 4.2875905 5.188618	F420-0(3-) is trianion of F420-0 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3. It is an organophosphate oxoanion and a ribitol phosphate. It is a conjugate base of a F420-0.
6991998	0.13406083 0.48666412 3.4507065 -2.7036228 2.774064 -1.0776998 -2.1223254 3.2695935 -1.9640422 3.1527865 4.4348965 -2.2372978 1.0861894 -1.7630651 0.1944536 -1.8496032 -2.8891053 2.0048747 -1.6491159 -0.62052363 -4.0578003 -1.4856755 -4.747393 -4.772669 -0.3689109 4.7013397 0.31097135 2.6319535 -2.372565 -0.7265969 0.4110133 -4.6929874 -0.5094527 0.6233525 2.0794024 0.8973281 -0.5720849 4.127722 0.17088467 1.1024493 -1.865582 -7.686083 -1.2966901 -0.15455927 -1.8556502 0.88526654 1.5756199 1.3201231 -1.7466233 3.678422 3.8659616 -0.51624244 3.9722912 1.6893787 1.9010746 -3.1933045 1.1297942 0.5787219 -1.1816463 0.038618654 0.19897991 -1.6279471 1.2212914 2.3514519 2.5649006 0.71711206 -1.3756545 -2.2191184 1.8787439 -0.08279632 -0.03334105 0.2746898 -1.0510765 0.9058344 -1.3383632 -0.06578258 -0.64472413 1.3351738 0.6372844 2.5734284 -2.2763631 -1.0186841 0.7604399 1.9244144 -0.291866 -2.2651453 2.9946125 1.8489867 3.6309175 2.6798592 1.5446854 2.0655456 1.1138725 -1.2102817 -1.9372404 -0.4226795 -0.003902833 0.44664276 0.97334373 0.60560846 1.6060907 2.6006804 -2.465978 -1.4640403 -1.2128043 0.6695223 1.8826579 -1.12525 2.911707 1.816292 -2.077596 -0.96580344 -1.900605 2.2076285 3.4180813 -0.21019393 0.37056747 -1.6539878 2.1707728 1.7101462 5.377208 0.54567367 -3.8505757 -1.0188199 0.9185392 -6.04399 3.0173774 2.218763 1.2766709 1.5891991 3.608226 -1.1809407 -0.029825404 1.6298125 0.8174099 0.43725955 1.9165503 -0.08487243 5.480625 -0.48147205 -2.4839373 0.71340334 2.8003953 3.201259 2.4521291 -3.863991 0.8309118 4.0687113 -3.2997508 1.7763351 1.3025893 2.2933815 -3.2469826 -1.6257589 -0.055372454 1.686018 4.4455037 2.3486435 3.965057 1.4256272 -2.9527621 1.0688564 -1.8058757 -2.9964194 3.8394527 -0.7165383 0.42128408 2.5008576 -3.445689 3.3050802 2.1087236 2.8880506 -0.95976615 -1.5445472 0.3933469 -1.3098197 3.593294 1.1615126 -4.3851633 -6.6160526 1.875124 1.1871607 -0.2445345 -0.65816426 1.580897 -0.0050089955 -0.02964094 0.21794221 2.831915 3.126634 1.1600348 6.4431977 -2.832491 1.532752 -3.6932068 1.507345 -1.8186107 1.9930556 3.2986042 1.3311292 -3.7709343 -0.93778884 2.7237482 2.346155 -1.3174198 -2.844178 -0.6337109 1.8904109 -0.051585235 2.0963514 -3.0560112 0.27419263 1.2440886 -3.8752809 -1.704759 -1.6715293 -2.955002 -0.5164039 3.1158116 -1.6722746 0.984919 1.8938844 -1.376175 2.212972 -4.267044 -0.81596947 -1.1758547 -0.12161747 -2.3144858 2.795401 -2.7153747 0.81721103 -1.0683155 0.12025338 2.1779804 -1.3678614 4.1363125 0.25374648 0.5237844 3.8375604 1.7463644 0.77305245 1.0429391 -1.1353794 1.9529959 -0.47908586 -1.6876719 0.7908324 -3.005806 4.2739162 1.8077687 0.80723614 1.7205826 1.8955038 0.17126775 -2.6190774 0.9524558 -6.8170695 0.3207463 -0.25510654 2.3056378 -0.09265962 0.47010195 -2.598676 2.0354617 0.26286516 0.44859618 -0.48194602 4.435725 1.2434995 -1.249635 0.027971283 0.22029227 0.47000265 2.9962265 -0.62767005 0.621094 -1.1438882 -0.23869753 -0.033190295 0.116287194 -2.6178837 -4.4914484 -1.6750382 6.2705235 -0.53733575 -0.58488077 0.74059665 2.8469849 1.8021145 3.3689957 0.77786136 1.4603997 -2.482404 1.0717403 -3.1231694 0.17330155 -1.2161082 2.5422556 0.046883523	Bis(3-azaniumylpropyl)azanium is the ammonium ion resulting from deprotonation of all three amino groups of bis(3-aminopropyl)amine; major species at pH 7.3. It is a conjugate acid of a bis(3-aminopropyl)amine.
21863610	1.3418152 1.3358712 0.7251487 -1.9921563 -1.9404 -1.3667446 -0.3054536 1.2078966 -2.229883 2.9191267 1.5796319 -1.4759996 0.91801685 -0.5585507 -0.82948184 -1.1368679 0.862141 -0.6366908 -0.73246914 0.87745875 -1.8782234 -2.816346 -1.9052179 -2.5277708 -1.4152368 -0.014623538 1.2509507 2.4963913 -0.54723847 -1.8796939 -1.1334348 -2.2489552 -0.8710242 0.90753156 1.3408741 0.9403769 -0.49726182 2.301556 0.27162582 3.0294695 -1.1617811 -0.122834966 1.4138696 0.19322576 -0.58901405 0.25224543 -0.010868311 -0.58954096 -1.159857 0.6849432 3.0463984 -0.23273063 1.4212999 1.753061 1.742605 0.37730783 0.6162306 -0.28067398 -0.11056787 0.041667566 0.5745976 -1.5899843 -0.40798643 2.23816 0.03372477 2.0108318 0.9233239 -0.8551524 1.7983224 -0.1217092 0.95752287 1.5783815 -2.2123451 -0.74591684 -1.0217098 -1.1401609 -2.4548984 0.24777472 0.19287685 0.40139002 -2.101677 -1.4179899 -0.40826586 0.9323572 1.5831763 -0.9985019 -0.08122375 0.9779296 1.3535419 0.68900084 -0.05524227 2.1712823 -0.06914462 1.9013331 -1.248825 0.6711741 1.2077866 -1.1464286 -0.5442815 -0.5401238 1.7676576 -1.1646041 -1.8766718 -1.3658354 -1.8153249 -0.37282038 -1.2808611 -1.2447512 0.3100524 2.2364585 -0.2578872 -1.0376608 -2.2112641 0.8073113 0.31644437 0.10712576 0.8319684 0.28066576 1.1416166 0.8775162 1.2822489 -0.87494934 -0.4573884 -1.0494161 0.2204951 -1.7960598 1.5832087 2.16392 0.36915684 0.5829502 1.9231195 -0.5375796 -3.4889812 2.101697 1.3169427 0.9408502 0.30213052 0.039846174 3.9145005 0.040043667 -0.8371049 -0.06681239 -1.092116 1.9793297 2.3889947 -3.736499 0.38676727 1.1676018 -0.48409927 1.3593823 -1.2318692 0.30647928 -2.2715666 0.040346608 1.574593 -0.24436086 1.749548 1.8304272 1.8652556 -0.49150684 -2.846418 1.1975363 -0.13557777 -2.513517 -0.5989065 -1.9147371 1.9782695 1.759407 -2.3307154 1.2447567 -0.11822137 1.434764 0.643856 0.84425753 0.16201587 -0.585513 2.511588 2.1199973 0.46883076 -1.8844783 2.4090164 0.28588367 -1.4300647 0.11925158 1.4520737 -0.8387084 -3.6023567 0.81057304 0.70194 0.98978555 1.9902514 2.7185385 0.65585047 -0.24718025 -1.692873 -0.19141686 2.4323702 0.89194787 0.37238902 0.18583561 -2.5635345 -1.2688878 0.8527447 1.9808953 -1.1154816 -1.22452 1.7211953 0.04219349 1.5101993 1.9040871 -0.5642749 0.3011626 0.39664966 -1.2432835 1.8463308 -0.55473566 -2.0263448 -2.2065787 1.9096217 0.48924488 0.29853627 2.663701 -1.9557897 1.6997464 -4.1669993 1.0566275 -0.25750864 1.3866363 -1.7741973 0.45983213 0.5929234 0.8427733 -0.2918301 -1.9506061 1.3852868 0.48429447 1.442159 -1.1119779 -0.9818787 -0.9197395 1.5082742 0.5966778 0.068089664 -0.90211284 0.454557 -1.4573534 -0.0732315 0.6779525 -1.2040448 0.045190636 1.6201522 1.5347657 -0.82707447 0.16051821 0.13646771 0.034364413 1.651268 -1.112454 0.5569522 -1.138358 0.44797418 -1.5943458 -0.36256564 -2.2888234 -0.99706054 0.958133 0.36916274 -0.066761866 1.4558357 -0.76942146 -1.6526158 0.33858848 1.6390179 2.049066 0.5906936 -1.4252065 0.21302399 -0.07802333 -0.38318914 -0.7919156 -2.6614466 0.3084704 -1.043633 -0.10001576 0.40769082 -0.71532226 0.41193968 -1.0868028 0.4808777 0.39201644 3.4714868 0.41572186 1.6553271 -0.4385556 -0.03185527 -2.5051017 0.37244976 0.23773822 1.341921 1.924029	2-ethylacrylate is a monocarboxylic acid anion that is the conjugate base of 2-ethylacrylic acid. It has a role as a mammalian metabolite. It is a conjugate base of a 2-ethylacrylic acid.
4463	0.012733683 7.586798 -5.1201305 -1.8400238 -0.48864877 -3.701221 -8.377784 2.8194332 0.064278245 2.0469108 3.4383054 -6.5687447 -0.17104238 9.61126 1.453703 -0.7980309 3.641917 2.4126482 -8.206065 4.4218335 -4.986973 -0.34659225 -2.6992626 -3.6807375 -3.2776327 -1.6147786 -1.7587938 6.21274 -1.9224491 -4.254729 0.9815305 1.3772628 3.144784 4.7695975 3.1676183 3.371067 2.3175526 1.4008511 -0.9297238 -1.2546835 -0.5870691 2.8194962 2.6304429 -2.6033773 -2.6311054 -2.4657934 6.1573114 -3.004746 0.034264334 0.47703448 5.98936 -2.1378572 2.6768782 3.2818558 -2.8053703 -1.2159935 -0.47204217 -4.1375737 -4.5952854 -0.807021 0.39264798 -0.82634056 -0.6098537 2.2698486 -3.627842 0.42314452 -1.2897165 3.7692773 -1.3617275 2.0950758 -0.92129934 2.7253103 -2.2214627 -2.7355556 -0.6283872 -1.6222792 -4.13155 6.701946 7.807631 7.544363 1.3040142 -3.3963366 3.8444543 4.5498037 -2.1402647 -1.3994792 3.5389838 -2.2299643 7.1755476 -6.130542 -3.2632644 -4.576014 -0.59453356 0.3552975 -2.2063904 3.3869674 -1.2184879 -0.5045572 -3.6892104 0.12395241 -3.4716566 -5.6909375 -6.2543254 -1.4183278 6.6283445 0.33352664 0.9059001 -4.019825 -2.4239478 4.499647 -1.967127 -2.287912 -2.204667 -3.573373 8.015151 -4.4099464 2.9771554 1.282541 4.1534204 4.774713 2.4587996 -2.0796554 -8.101274 -2.1848025 7.2134285 -5.537201 9.430529 2.0419145 1.0709765 3.7816937 4.315415 0.011955433 -8.24167 2.0257006 10.006237 2.222589 2.7541015 -2.5625052 2.7619677 8.431415 -1.26609 -1.4924228 -0.7185233 4.7601304 6.6586027 -3.1881685 -3.5013661 5.70436 -5.607175 0.8775207 6.5256906 -2.1451762 -11.548044 1.1415399 -0.50479573 -3.6559467 4.8724732 1.6135559 1.0922657 -6.791805 -0.55105734 -0.699148 -9.601862 -0.2523096 1.747584 -6.115105 9.613404 2.6830041 -1.5163999 -3.4532483 -2.2799904 -4.0932155 7.823718 -3.1827016 2.8363283 -3.5823817 0.47842473 1.5834072 -0.77636814 4.0411253 4.3416796 -0.14481764 -1.7611483 -3.0560124 5.047915 -2.9028878 -4.022958 3.9512393 -1.1427381 -1.0947402 9.164213 -0.07318261 -0.28866354 -2.9569712 -4.606687 -1.4046388 0.25317472 -3.708107 -0.31564415 -0.032719627 3.6389093 -6.8366423 1.5937839 4.3046827 1.1319634 5.5750623 1.2488286 -4.9273186 6.2191086 4.1560426 0.842285 6.9693956 3.0769255 5.4912043 4.5441656 2.5729687 0.7073921 1.5738456 -3.9080982 -2.1605568 3.749896 -12.2589655 -5.0712914 -4.149132 -5.5289297 -1.438183 5.976657 -5.3042235 2.0002804 -4.325042 -1.8388453 6.6904774 3.6250663 -3.0608897 -0.64520335 0.98834383 -0.76394 1.6278071 3.729032 -0.57141066 -0.064938955 -9.500964 -5.7113047 0.94166297 -0.93133336 -3.170254 4.794137 2.2212248 -3.8587542 -0.032414064 4.7349434 4.3836355 4.4824953 -1.647189 -3.947738 2.6245124 3.9172435 -5.8223143 0.1325765 -5.3479347 -2.4677532 -1.7431483 -6.7433743 4.09288 -7.85271 -1.142165 -2.5705159 0.36436307 0.1582564 4.848618 1.7395755 -0.46914512 0.80109143 6.342364 9.052132 -5.310561 3.8076298 1.4858314 -2.632628 -3.265926 -6.059894 -5.9566402 -3.131092 5.143709 2.3588276 -4.804729 -0.91311824 -0.8868364 3.1813326 -2.2549477 0.48895764 0.6930188 6.96788 -3.9383159 1.7826614 -5.5413303 1.8260773 0.8515041 -1.1369271 3.299962	Nevirapine is a dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a dipyridodiazepine and a member of cyclopropanes.
7605278	3.979763 8.65924 -4.216621 0.46966764 -3.335115 -4.600678 -6.6461535 0.8334256 1.5708377 7.412434 1.191447 -3.1235936 -0.48078266 12.905359 0.79571193 0.014411777 9.50405 -2.1003602 -8.939441 5.9861636 -4.3788185 -6.8699465 -7.2239 -1.2628084 -5.2767496 0.4406537 1.1149766 9.155155 1.8060356 -1.2866751 1.3954564 -1.9166627 -0.31723753 4.2404623 8.243766 -1.5211321 1.0229197 3.0013123 -2.5077944 -0.8613475 -3.354154 1.2110003 7.084116 -0.90912175 -0.17883654 -7.196357 1.5629082 -3.1405954 -0.36535907 4.3151784 6.5646687 -2.207753 4.925866 1.6404777 3.3453894 3.7244458 -1.2450387 2.3038754 -0.45031008 1.4002198 3.4514022 -3.354581 -4.466517 6.4410915 -0.3515404 0.017205633 2.7181263 5.7634335 1.2084992 -2.2463672 1.2897179 1.5303792 -1.6322708 -1.9795583 3.6958973 -3.4879713 -4.4626737 8.501865 5.908517 4.751538 -3.8145473 -1.817537 2.4909973 5.2797627 1.6797998 -3.924326 3.4529538 -4.0682764 9.191473 -4.969118 0.3576313 1.1706522 -2.122822 1.8967924 -4.0311136 0.5222883 1.1496059 0.7477541 -2.0615668 -1.7188382 2.937643 -6.664274 -8.362433 0.53895587 5.6379843 2.4466565 -2.3611624 -1.7706602 -0.9452946 0.49791917 -3.0235484 1.0670131 2.6674554 -0.5269277 5.007331 -5.3802724 -1.6086539 -2.2875829 7.351559 3.8598375 1.8801519 0.812917 -3.6620023 -4.411271 4.54957 -6.35023 5.800826 0.38813692 -3.895944 5.1147976 2.6662686 1.8540415 -8.075524 1.2487086 10.790848 1.8662372 3.560186 2.5712738 4.5147896 7.3333707 -1.7914426 -2.8958218 -0.36796212 4.680418 4.586585 -1.6460824 -2.6925392 4.6288586 -7.2764554 -0.1603212 0.53373545 -1.626448 -9.300508 4.160028 3.318088 -2.8359892 6.3108263 4.1126714 1.7641312 -4.043545 -5.008893 3.120937 -3.3754175 -3.0171099 -3.3055978 -1.108829 7.5501027 2.5125294 -3.3957517 -3.408903 -2.8348715 2.5760114 3.0579457 -0.7699672 -0.38053182 -1.9165372 1.1362588 4.9639535 2.0621264 5.6852493 0.942361 3.2735264 -4.022369 -2.2601826 3.2923646 -4.0632787 -5.2463164 -0.7017076 4.3133464 1.526556 5.155659 3.5766668 0.74214774 -0.8469018 -2.7291603 2.2549841 4.253163 -1.012822 2.6628695 4.060887 2.4361205 -5.599954 3.3937063 5.677508 1.4918153 0.3488085 1.1609966 -4.5647483 3.603979 3.377905 2.9966042 2.6025448 -1.1659501 -4.0081267 -0.6136575 2.7160304 0.007707104 -3.6809766 1.1357499 -2.7847629 1.5163808 -3.5043526 -1.1134398 3.4214046 -4.0062227 -5.136983 -2.8050008 -2.0777082 -0.96883255 0.8373365 2.1133795 0.039424658 7.5847936 -1.4885107 1.2933807 1.6976346 3.8792822 0.41355577 -0.679972 -5.9145164 -3.852415 -5.7963047 -4.899067 -0.5971448 -0.048399314 -1.658568 1.1917875 0.26221395 -1.858214 -5.2635098 2.9842083 5.3004856 -2.328729 3.607099 3.0336616 3.763448 6.1411953 -5.855714 -1.0813993 0.60067075 -4.9765563 0.46122748 -2.997885 -3.6884077 -8.872024 -2.455405 2.697627 -1.8285352 2.266818 2.3073978 -2.4405289 0.36667782 -2.0624254 4.5702586 2.2786014 -2.8713248 1.8042518 2.5686824 0.86294675 -3.8650813 -10.817918 -2.9729192 -2.0295877 2.8006732 1.234964 -7.1570272 -8.375032 -1.7652617 5.503564 2.5636818 -1.7306646 -2.2348373 10.254081 1.99052 -1.1622462 -9.153283 4.5508666 -4.6502805 -0.8932562 6.4948945	1-epi-tatridin B is a germacrane sesquiterpenoid found in Tanacetum vulgare, Anthemis altissima and Anthemis melanolepsis that is tatridin A in which the double bond at position 9-10 has migrated to position 10-14. It has a role as a metabolite. It is a gamma-lactone, a diol, a germacrane sesquiterpenoid and an organic heterobicyclic compound.
15030923	-0.6321022 3.7370641 -1.1579826 -1.7607899 0.085808896 -5.764421 -4.296874 1.8960451 -3.2121801 1.4892844 4.4242916 -3.8393278 2.6354105 4.0785413 3.0754328 -1.5902187 2.2513425 1.0974238 -6.0726852 3.8425589 -3.104478 -1.6147681 0.8747237 -5.2299542 -1.4505843 -0.7274977 0.8838387 5.888759 -2.3892474 -3.4941988 -2.1971815 -1.0673914 2.1007216 2.7166908 2.1585543 3.8074505 2.6262538 1.7461145 0.515964 1.2192185 -0.48266095 1.646629 0.5298813 -2.733064 -0.9652706 -0.33207378 4.017408 -1.9720232 -0.5376284 0.611987 4.0499325 0.24381746 0.32588166 1.7046288 -1.5901135 -1.4526457 -2.5941744 -1.7041842 -1.9551455 -0.27415228 -1.0819854 0.94782144 -0.16490883 1.8297267 -1.7670109 2.0827103 -1.3250738 1.158355 0.84822106 -1.0420387 1.9365228 2.4464636 -2.4918458 -0.6550238 -2.0308487 -1.4255707 -4.4053326 4.6732197 3.9987264 5.763008 1.2187465 -2.1502786 1.0567762 1.375632 -1.853092 -1.1718752 -1.6692047 -1.5339167 3.3866436 -1.5430987 -0.96532375 -3.2150187 0.72058 1.4766935 0.25655013 0.43685162 -0.7542453 -1.460363 -5.123116 0.28705156 -1.2544146 -2.5152783 -3.2548966 -1.781688 1.7040368 0.96966946 0.6886011 -3.0908148 0.92599964 0.7332828 -0.7146352 -2.9015846 -3.9385288 -2.8407052 4.5355453 -2.7181509 1.5963178 2.3359644 1.0944376 5.1110263 2.1978106 -1.324012 -2.4287803 -1.9312303 5.4182835 -4.540369 3.6606724 3.9279225 -0.73625124 1.081061 2.7820492 -1.060501 -5.8619046 0.77712506 4.7576222 2.142188 -1.2578189 -4.5753436 2.3727427 4.792308 -0.8399487 0.073467955 0.55405957 3.2188644 6.3389263 -4.8564286 -1.7272577 1.4671854 -3.3464968 1.0755469 3.896009 -2.3043773 -8.573113 1.1248865 0.18186706 -0.68865514 1.6370742 -0.06168393 2.0029733 -5.6141567 -1.4480526 1.003309 -0.9380401 -2.5262282 3.5881786 -2.1982417 5.345597 3.4209833 -1.5106959 -1.9978687 -1.404045 0.52978945 2.9078593 -0.36316228 1.8977869 -1.4253198 3.4357975 -0.32342312 -2.6815722 0.08713573 5.3865237 -2.044601 -4.2885275 -1.0188408 3.5779085 -0.6893038 -5.903999 1.3688762 -1.6990552 -0.64268184 6.3956585 0.16461252 0.6286818 -1.7527361 -2.5524507 0.5431313 5.1694813 -1.2249233 -0.20126696 -0.91292334 0.9643738 -4.74047 1.9013199 1.7278904 -0.4665614 0.63523465 1.6136177 -2.706513 4.751795 1.1207285 -0.6096868 5.559493 1.9840819 -0.06731977 5.555568 0.013848864 -0.9721838 0.12467259 -0.69693303 -1.6890359 1.1050923 -3.0242243 -5.4298077 -1.6880411 -4.6201396 1.6235746 2.1265619 -0.78169596 1.4662341 -1.37745 1.290942 5.4031434 1.3382858 -1.6690648 -2.0575402 -1.5708389 -0.7915058 -0.25511676 -0.37466937 -1.2585734 0.31830668 -3.4249265 -2.1293564 -0.22792183 -0.35531703 -1.3229307 0.9372337 0.30466372 -2.729588 2.5267644 2.5081506 3.680789 1.3670509 -0.23253834 -2.6931643 -0.44611183 3.7905412 -2.785811 0.26204705 -4.1603794 -0.23821405 -2.8042283 -4.856641 1.0113953 -5.4088864 1.1629064 1.1116279 0.014346413 0.805287 1.1829677 0.6080272 -1.220954 1.165355 5.5392056 3.7581518 -0.97229666 1.9182073 3.392056 -0.15281053 -1.7870742 -5.4510612 -2.084279 -2.1671312 3.9741817 1.2556987 -1.453888 2.2628393 -0.78637254 3.2359874 0.31872767 1.0690906 0.37132108 3.2231882 -1.7021163 0.7412956 -1.7211455 0.4064394 0.2858156 2.2221265 2.6008322	(E)-3-(indol-2-yl)acrylic acid is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-2-yl group. It is an alpha,beta-unsaturated monocarboxylic acid and a member of indoles. It derives from an acrylic acid.
5284544	-3.8877301 7.4899 -8.51134 -7.861372 3.1491375 -14.161881 -10.864588 6.910603 -11.24883 11.436006 9.247096 -14.241248 1.992578 -2.2288527 4.4441004 -6.902579 3.299007 -2.6354651 -17.953526 7.0976496 -6.994504 -5.4261827 -3.5991125 -13.035801 1.7393012 1.4432324 4.4638934 9.447158 -5.803183 -15.398637 -2.8290517 -2.3484879 3.532518 9.284623 0.4038993 8.272971 0.63464564 8.387207 3.8591635 7.4038305 -7.735779 6.527626 -2.882086 -2.8542502 -8.944086 -2.466872 6.619305 -3.782697 -7.054368 9.232688 9.876591 1.9716915 5.301393 6.274687 4.3542185 -3.290833 -3.284951 -4.796411 -5.1766105 -3.6989193 6.5044847 -2.0761485 5.2166433 -0.033011824 -7.6427484 6.1232805 4.8336353 2.1740768 -2.3140237 4.2592416 5.429172 5.881155 -11.956143 3.0709305 -5.9878597 -4.123993 -9.918703 -0.34627843 8.14803 11.7048645 -3.9788964 -11.842109 -7.523963 7.265147 2.2747781 -6.216552 -0.21745665 2.4798555 7.6937966 -0.109638706 -2.9387627 -3.427496 -1.4801579 8.521484 2.0974054 -0.17259118 3.4379117 -8.467825 -7.1433916 -0.21417719 -0.17448792 -0.73635626 -9.526455 -4.1254215 5.950944 -1.8887527 -1.6217308 -5.8496127 0.25418857 9.054599 -8.614385 -2.0299022 -10.43663 -2.4064476 9.918512 -6.953994 10.337364 7.1778135 -3.5190897 11.698881 2.5377533 -5.99103 -3.3083487 -2.5216088 7.3733807 -8.109961 11.805757 13.416295 0.04063338 7.911526 11.775352 1.7946588 -11.093583 9.914869 5.9265366 -2.2530785 -6.857384 -5.6074142 14.174726 7.430089 -3.9314609 -5.1441913 3.2127736 6.9591775 16.147003 -14.201268 -5.4094796 8.934601 -13.61518 2.2108881 10.396667 -5.2968426 -9.318912 2.9780102 -0.16142733 -1.7901322 10.906248 4.3164473 8.347152 -8.59478 -10.300963 -4.042425 -5.4370503 -5.217991 10.4842205 -8.214444 16.686674 8.231118 -10.129223 -3.8191516 -1.1933095 0.43696848 10.070362 2.0587 4.313524 -4.1834526 14.023311 7.537701 -12.2764435 -8.58258 12.87279 -2.8898697 -8.409992 -0.26685163 7.895566 4.936243 -10.750565 0.8568996 0.33833334 2.9600623 16.904764 1.2367445 0.63869953 -2.1830106 -10.61925 0.3475608 9.014256 4.1787786 3.8397326 -2.7022128 -5.6486945 -14.222637 0.22816876 8.073212 -0.62421614 0.40950763 5.8722124 0.67031157 9.5007515 5.859477 -3.950469 12.299682 4.8537393 -1.2330792 10.743456 5.5339036 -7.9068904 2.457306 1.8696033 -2.190742 2.9980793 -5.0396585 -11.692564 0.5170927 -11.7586155 5.9430466 4.4610333 0.0511934 -3.155981 1.4973794 -1.2814744 9.433001 -8.286675 -4.8443136 -1.4970119 6.135182 -0.39430225 -0.22722295 -1.2004809 -3.112549 6.444929 -2.2976809 -4.009697 1.3680209 -3.4256377 -7.481089 7.7070403 -0.57083756 -5.801546 6.9256744 10.546246 7.124377 4.001348 4.294871 -7.374074 3.6646397 7.4468145 -7.679044 1.9685066 -8.860133 1.1646364 -10.270012 -5.9343095 0.97400904 -6.826563 0.9456587 0.17760089 8.054512 5.1872034 0.5988765 -4.8874164 -0.3707286 6.4175878 12.258962 11.529598 -6.763377 0.058002576 5.6864257 -0.009625077 2.7921662 -10.372266 -7.227306 0.7223847 2.9150107 7.760282 -6.3627205 5.823437 0.22646563 6.6873846 -3.1128886 10.386094 -4.6738596 9.792556 -4.173535 0.6860738 -12.070284 3.1174455 4.374201 9.826497 9.31134	Diminazene diaceturate is an N-acetylglycinate salt resulting from the reaction of diminazene with 2 mol eq. of N-acetylglycine. It has a role as an antiparasitic agent and a trypanocidal drug. It contains a diminazene(2+).
10257	-3.0460026 1.7666762 -2.159697 -0.1686365 2.6561337 -3.7819777 -2.6520355 2.3615043 -3.3064508 1.9066857 2.2469366 -3.925276 2.314339 6.407025 5.1636395 -0.56221175 2.8083735 1.0125223 -7.5737123 3.5893471 -2.868084 -3.2081819 0.23051275 -5.5342493 0.66341186 1.1641293 -0.5991749 4.873901 -1.4908128 -3.968002 -0.64205915 -0.16285308 0.56932944 3.3417294 2.2242174 2.192745 -0.512057 4.870923 -0.97638965 -0.55856675 -0.55689955 -0.4212215 1.1526465 -3.789741 -0.68124247 -0.6906016 4.2643094 -1.9437226 1.3280749 3.6169724 2.4265199 -1.3039109 3.2971535 1.7637128 -0.9552251 -1.4226546 -1.8399398 -3.85584 -2.603957 -1.4988724 -5.055209 0.8375438 0.8085278 2.8488383 -1.7825859 0.928339 -2.1096835 -1.3360667 -1.1696224 0.3994776 -0.16733618 1.6679102 -1.439936 0.835137 -1.551136 -1.0328894 -2.4610183 3.4934459 5.415732 5.3117123 1.1475018 -0.06455667 -0.10983452 0.62067324 -0.17405161 0.7788682 3.354636 -0.701675 3.8291695 -1.1726087 -0.8371719 -0.10305627 -1.432211 -0.56548244 0.23412924 0.47248092 -1.2887268 0.5745439 -2.3938904 -0.3200925 -1.6376811 -3.361709 -3.4341261 -1.3221861 2.6853855 1.4228376 1.9328202 -4.1377497 -0.08233478 0.84180564 -2.5826304 -3.240857 -4.646656 -2.5810678 4.658626 -3.544375 3.5490751 1.8160857 -0.18022051 5.8382354 3.014209 0.26018006 -3.7681367 0.4158417 5.453901 -6.717171 3.7447836 4.2966194 0.7890547 3.5633652 6.580026 -1.51466 -7.0180616 1.6350938 6.0697713 2.6496327 -0.79787576 -4.0591364 3.1731162 4.5617676 -5.066295 0.35549897 -0.40678647 2.375011 5.5157437 -4.194327 0.5134391 0.12418612 -6.2151427 2.9762592 4.9001584 -2.1770892 -9.504199 1.9966458 -1.9561747 -1.5814698 3.3837411 -0.7398971 2.2517445 -5.991387 -1.0942551 1.3037279 -3.1228454 -3.248761 3.6812327 -2.8805695 5.183455 4.349176 -0.47161266 -0.1902014 -0.6107936 1.148359 3.832615 0.341712 2.4905555 -3.4978747 2.4613624 1.1584096 -5.2612095 -0.86753607 6.310238 -1.265522 -3.9120915 -1.315799 4.5996604 -2.3369722 -4.716872 3.4378717 -2.0127013 0.71865106 6.6966825 0.16143572 -0.43123746 0.378659 -2.588531 -0.48938948 2.2272105 -0.7604469 -1.3160536 -0.45075962 2.6933913 -6.990463 2.482012 -1.2167358 -0.54353553 -0.2918556 0.45170042 0.037191257 2.604207 2.0012245 -1.4584634 5.9454293 2.7648714 -1.4905653 4.888229 1.0194317 -2.0518064 3.2817118 -1.2209159 -2.3116221 -0.19235978 -4.56654 -3.3312104 -1.1729864 -5.523994 -0.8860104 2.388457 -1.885155 1.0666331 -2.7465744 1.5613389 4.150171 0.7204662 -1.4100945 -1.3486547 1.5025895 -1.306154 -0.19518326 1.2987401 -0.055790886 1.2481109 -2.3343751 -1.3892218 -0.7379573 -0.6917099 -1.3522087 1.8531501 0.96809775 -1.8633932 2.9575756 2.388403 2.4201279 1.1020815 1.7191846 -3.6876893 -0.9471521 2.9884462 -5.8079224 0.9228314 -3.8944352 1.1754744 -1.1397758 -4.1377254 1.5224822 -4.188939 1.0984738 1.553342 0.07527947 1.6762474 3.569465 0.19989093 -1.3862566 0.4095926 7.056108 7.209898 -3.2698267 1.439064 2.8444269 0.6833266 -3.4389417 -5.0857143 -5.7120013 -4.3165593 3.8411973 2.310763 -3.3422046 4.35386 -0.6278084 4.413412 0.22485945 1.6417946 0.9657813 4.82828 -1.6213117 0.9987528 -3.5541258 2.296105 1.0995432 3.0199313 1.7083995	Bufotenin is a tertiary amine that consists of N,N-dimethyltryptamine bearing an additional hydroxy substituent at position 5. It has a role as a hallucinogen and a coral metabolite. It is a tryptamine alkaloid and a tertiary amine. It derives from a N,N-dimethyltryptamine.
122198238	1.8818427 12.450049 -1.7651402 -10.3663225 -0.72265613 -13.70724 -4.5607615 6.647821 -8.877607 7.1531825 8.182116 -11.422774 1.919717 0.2607165 -0.92099905 -6.1318517 4.92878 2.782478 -17.911556 9.4752445 -10.037719 -12.1281595 -5.9520693 -15.896133 -6.7082806 10.011911 7.851215 13.900953 -7.384159 -12.4839945 -1.8611392 -7.6328883 0.60687417 14.42819 13.258417 10.892378 -2.6174028 13.560393 -2.4709046 12.172434 -3.9937992 -5.0289345 2.0465443 0.8079927 -17.636303 0.30568957 0.087728925 3.4303756 -4.8970895 10.3156805 11.668673 4.8479447 7.523008 8.822204 6.930294 -3.3945813 3.6787198 1.2863047 0.3314092 -6.891053 -0.05553183 -12.880665 5.8393755 15.377758 -3.7886086 1.9610046 5.2106075 3.878138 2.5627513 -4.821599 4.736673 7.2050347 -10.181196 1.6656163 -2.9963305 -0.69216734 -8.540563 6.7534413 2.707847 6.480155 -12.158219 -6.217389 0.81435317 12.33789 6.1215672 -6.6871743 -2.0258946 3.6834621 13.145527 -7.4627404 1.1693479 4.9711823 5.1622 4.6492753 -2.8106587 2.1210759 -1.2321757 -2.6158588 -2.9258847 1.9216464 5.9568152 1.9863002 -9.967835 -6.0877943 -1.815693 2.4046714 -6.1902304 1.4394556 -0.35978177 12.239524 -10.423526 -3.9072142 -12.769007 -2.4430044 0.91742456 -3.8420744 -1.878561 9.507408 6.646965 12.920828 10.701649 2.3763738 -5.832809 -1.7404345 9.493081 -18.473866 17.130072 16.695885 -7.446298 8.650576 17.339777 -1.5867969 -8.866971 7.621623 14.306642 -4.534207 1.228838 2.668037 22.302786 4.3823605 -2.0314023 -1.3758758 3.6779113 13.27875 15.982261 -18.982353 -6.51002 12.858465 -11.65594 1.6022525 3.4813986 -3.0432253 -13.680105 4.612192 -3.4312465 0.57285637 10.725316 11.477507 16.989584 -7.403748 -20.77532 5.231089 -5.3163133 -10.51068 5.6505017 -8.391002 16.517977 11.221347 -9.32494 4.187133 -3.2155018 10.59481 3.0438936 2.1676648 -2.1306207 -1.7099491 20.687496 12.301281 -13.527861 -13.400228 7.2683625 -1.3738229 -13.589295 4.143315 12.341475 6.779672 -6.5948386 -2.4686816 8.163372 10.98691 10.495808 15.59928 3.089042 -6.6276717 -2.719901 6.620398 8.461339 7.1469593 7.0098124 -1.0707119 -6.2770596 -4.123827 4.343322 6.969446 1.9475106 -4.8536844 4.7881804 -1.784377 6.544124 2.159259 1.4658175 3.4889724 6.0759478 -10.166015 7.3925986 1.3392377 -9.391874 -6.8514595 7.496469 -3.7851632 -1.6594589 9.218922 -8.075552 9.319731 -21.210321 1.9311996 -9.410587 4.6856403 -11.304286 7.7813644 3.4796467 2.7233973 -7.312595 -7.308497 3.4048784 1.4334632 12.381242 -1.8213841 -7.6543183 -5.507815 0.66523623 -2.7555354 -1.1717182 -3.696348 4.5249295 -2.8865457 -1.140735 -3.1551068 -8.554246 6.2308006 16.080957 4.116565 -4.0363317 6.1716666 -0.41923353 -3.9783993 17.999094 -7.9433227 -6.2360706 -4.214024 4.004996 -11.739908 -5.540977 -4.037084 2.2570758 1.9448812 11.32931 -1.7935505 13.351626 -6.2136497 -6.5008936 -0.3986494 4.5696254 7.59173 8.139936 7.835355 -3.4991 -2.1177092 1.3624516 -7.446624 -13.424718 3.2425635 -0.0869603 2.8965619 12.392916 1.3073719 -1.5549366 0.0064120144 12.955914 3.9318135 14.326351 -3.0667112 12.402121 -4.3129044 -0.14375076 -12.023756 6.0708385 -0.2884366 9.017309 6.5855966	(R)-PGJ2-S-glutathione conjugate is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin J2 (where the newly formed stereocentre at position 9 has R-configuration). It is a glutathione conjugate, an organic sulfide and a prostanoid. It derives from a prostaglandin J2. It is a conjugate acid of a (R)-PGJ2-S-glutathione conjugate(2-).
5459847	0.36364657 1.3098782 1.3693697 -1.8271214 -1.0548841 -1.7395957 -0.4124583 1.0102905 -0.653832 1.4918466 0.94937474 -1.3317101 -0.7121554 -0.37160164 -0.7791188 -1.987878 0.3640452 -0.42544273 -1.5679857 0.907525 -2.114817 -1.9979684 -1.6669091 -2.2485437 -0.49978775 1.1631429 1.0705098 1.5864254 -0.63829273 -2.3975158 -1.1833112 -2.2276077 0.14525191 1.744015 1.6325797 0.7023558 -0.28956687 2.5334272 -0.21157978 2.4632115 -1.4445232 -0.9339311 0.79124355 -0.11506799 -1.890688 1.2452636 0.11146073 0.62266934 -0.5326724 1.2888241 1.3845425 0.12596425 1.4000491 1.5695533 0.82170385 -0.05114332 1.0386622 -0.6614809 -0.5463939 -0.5819924 0.12309119 -0.99385947 0.55339926 0.87367886 -0.30889785 -0.09211816 0.922059 -0.50153166 0.84361523 -0.7945775 0.9531137 1.2605897 -1.5144613 -0.49241418 -1.6679856 -1.027161 -0.8268214 0.811395 -0.22992283 0.083746195 -0.6383491 -2.16102 -0.8688566 0.016590476 0.70101756 0.08644385 -0.23928627 1.8926549 0.6852009 -0.08837384 -0.66106707 1.1052009 0.089497656 0.42311653 -0.67200506 0.292883 0.57029986 0.08821399 -0.2827554 -0.05592633 0.88285905 -0.066980764 -1.5827502 -1.0591093 -1.6908512 0.30479127 -0.02964128 -0.17028001 0.7446965 0.94473815 -1.2153211 -0.10125739 -1.5319551 -0.5133955 0.85993296 -0.43632013 0.6449758 0.06939261 0.26799232 1.5668497 2.2059138 -0.13717315 -1.5696087 -0.48673415 -0.25594592 -1.4323677 1.6642091 1.6397212 -0.3113835 0.6845333 1.571586 -0.85051036 -1.5961224 0.7399865 1.5644709 0.8407967 0.6465449 -0.34276614 4.2722025 0.6962614 -1.198211 0.3478744 0.15867373 2.0214612 2.4311442 -2.500184 -0.8060264 1.9080591 -0.86707944 1.2343261 0.85631114 0.13095966 -2.2385445 -0.2792045 -0.19166557 0.55313903 2.460987 1.4679229 2.7090695 -0.28136343 -3.5507505 0.505895 -0.84231824 -1.7128968 0.92743707 -1.7782817 2.0180025 1.140889 -1.6641436 1.5407555 0.73603576 1.1063915 0.7136994 0.25419778 -0.2454347 -0.442157 2.1858928 1.9470043 -0.51628375 -2.1702983 1.0429146 -0.45475575 -1.6197758 0.964985 0.7882949 -0.17196608 -0.5281931 0.89235365 0.16412583 1.1723983 2.0202627 2.7117658 -0.11676821 0.7933669 -1.5958072 0.95738995 1.1633261 1.2082182 0.18514335 -0.52259576 -1.9486125 -0.4450437 1.369754 2.8856695 -0.1453132 -0.77810496 0.37374967 0.55403376 0.5965567 1.2954398 -0.34616196 0.055105474 -0.24787922 -1.3619475 1.0475149 -0.8938493 -2.130923 -1.0043179 1.3563882 -0.040372208 -0.20312634 0.7404519 -1.5001962 2.04197 -2.6110225 -0.5771861 0.099459216 1.2441149 -1.0935001 -0.35637993 -0.06205797 0.2449654 -1.3191566 -0.6895728 0.49643204 0.08696349 2.2267215 -0.43898267 -0.60603833 0.25744125 0.97271645 -0.2513576 -0.5583783 -0.7166984 1.7154636 -0.67483443 0.27659526 0.7997467 -0.89824736 0.2579586 2.4834783 0.40349257 -0.52473694 0.59232247 0.4660796 -0.59515834 1.9171314 -1.4062672 -0.88243395 -1.3663447 0.7611116 -2.0517292 0.29046208 -0.25811267 0.46929264 0.7879355 0.81124324 -0.3826121 1.6913478 -1.0912058 -1.0193049 0.753304 2.4811025 1.7264504 1.7979598 1.5682788 0.7948761 -0.9247148 -0.90524364 -0.46145546 -1.3983256 0.13439468 -0.30031478 -1.4805179 2.2204757 -0.87478834 0.22802067 -0.53152966 1.5930489 0.4885624 2.949368 0.59278625 1.6892997 -0.73014015 0.09511003 -2.2402313 -0.12592366 0.23590964 2.3381243 1.3778374	3-hydroxypropionate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxypropionic acid. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-hydroxypropionic acid.
45266677	1.278897 4.5792346 2.659441 0.20715512 1.4701627 -9.022164 -0.4007182 1.3635174 4.013632 3.0454977 2.113791 -3.2769706 -3.7590141 4.3972554 2.0427146 -1.9758632 1.6684088 -2.9900184 -10.255009 5.1731906 -5.1235147 -6.60637 -6.9453015 -3.165019 -5.5507336 2.698617 0.0051302314 3.6322584 -0.75431633 -3.9702115 -1.0154932 -0.7753689 0.817397 5.0981784 8.536002 0.39192444 -2.1092577 4.9517727 0.4655102 0.21784148 -5.3515177 0.6490214 -0.51617867 1.2222412 -3.09908 1.1801655 2.170452 0.535794 -1.1912252 5.009933 5.858056 -2.8716023 4.703044 1.5411655 7.5968385 -1.2816818 -0.21184921 1.909168 -3.6171224 -1.463938 1.3483 -4.253597 0.84818375 4.514853 -1.2578504 0.37558872 0.6835988 1.6352699 -0.3962577 -3.6361022 0.4241691 2.3220391 -5.262987 1.5046493 0.11828738 -1.470894 -7.6949944 2.465961 -0.72129864 0.16234978 -3.4779365 -2.9457638 -2.401799 0.5041764 0.34113768 -0.7551341 4.462715 2.0954843 2.3312254 -0.83753914 -1.2031918 1.1803455 0.7514495 0.24653706 -2.4911506 -1.3023628 4.8886 -0.06259251 2.2551637 -0.89903826 4.0652676 2.0150797 -4.3723073 0.05910951 0.99296784 0.5068715 0.47944558 -0.06117764 1.9959522 3.757378 -4.4533353 0.46529442 0.5161654 -0.32984322 5.9601398 -2.615224 -1.4675467 -0.28848678 6.1391416 2.440029 5.758117 1.2861254 -7.340487 -1.2154921 2.6595354 -8.15819 8.110172 3.9604676 -3.6998782 4.1660767 1.2484244 1.6848928 -5.074703 6.946073 8.120426 1.9153086 4.7860045 -0.9185313 6.5156145 5.6858177 -1.5946738 -0.3540756 0.9252236 3.4333098 9.363917 -2.7521992 -1.6945192 8.099705 -5.690842 1.4327646 3.7113473 2.2200356 -5.694589 -0.6240194 0.0064421594 1.9627472 5.4018683 5.0001197 7.6584287 -2.337236 -7.449907 2.4756908 -4.673876 -1.8433651 2.3925083 -3.0526197 10.185132 3.836546 -5.8349533 0.30724013 3.512293 5.2443285 2.731893 -1.1601601 -0.96759117 -0.6011687 6.840988 4.6166506 1.9770411 -1.3411074 -3.2574577 1.4536706 -3.4388828 -1.1751013 1.1601658 -1.5069268 0.8164679 -3.9931512 1.9809514 0.28914514 3.2240334 4.1611905 0.87036604 1.0413332 -2.3128252 2.3913631 0.46397892 -0.46462646 -0.39761835 -0.44090316 -2.3492496 -1.7860096 3.5434976 6.5050335 1.936427 0.63846487 -0.46221974 0.98768115 2.514862 4.5529146 -0.3711562 -1.1829668 -3.2073104 -0.6089668 -1.9444013 2.9080622 -0.72801256 1.4558854 3.7088375 -1.6901494 -2.4568248 -1.9886141 -0.75919276 3.7990184 -3.2461808 -5.00378 -2.5237887 -0.7321914 0.58023006 0.50251764 0.11479832 2.6506145 0.20150945 0.6438117 -0.33099574 0.2905327 5.986027 -1.9104862 -3.10453 -1.92281 0.4791118 -0.6852696 0.039490074 -2.2545412 4.8238196 0.5141856 1.6028244 -1.9859252 0.054114804 -1.0163463 2.054174 0.57176036 -1.3315849 1.5461068 2.4044423 3.88155 0.76631576 -7.3493967 -2.7927 0.8725938 -1.0152123 -1.1874827 -0.027306944 -1.6658534 2.1521022 -1.3944201 3.0801973 0.5482663 4.9757 -0.18049264 0.5261202 0.97984266 4.051046 -0.28950348 7.53433 4.826399 1.2259102 -5.1753964 1.4758 1.3346235 2.2461412 -3.8377159 -2.370188 0.0006420016 3.977453 -3.3402493 -0.80855227 -3.1053 3.587223 1.0253209 4.583459 -0.40821826 5.7514443 -1.9184401 1.7472311 -4.545294 -2.3385656 0.82622707 3.7937253 1.7657467	S-methyl-5-thio-alpha-D-ribose 1-phosphate(2-) is dianion of S-methyl-5-thio-alpha-D-ribose 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a S-methyl-5-thio-alpha-D-ribose 1-phosphate.
25105142	-0.053988874 12.947839 4.094602 -11.010351 5.216205 -18.852715 -9.87009 7.3030195 -5.5709047 8.229359 10.6850195 -16.311441 -4.280035 4.632366 -1.5763278 -4.9986973 2.7388372 1.6485628 -27.944088 7.4260473 -18.553442 -12.441178 -2.731291 -24.182621 -9.320983 12.108462 3.5278714 14.909342 -6.1873817 -11.304594 0.3376374 -6.14951 2.3367682 14.86449 14.080888 10.336787 -2.811286 22.377708 -4.9442587 10.010432 -11.653334 -11.837095 -0.65068275 -4.051165 -17.964836 -2.7273476 0.5778036 5.511357 -1.7759783 18.773508 15.263211 8.376035 14.443823 5.9190035 11.636064 -6.5832043 2.459395 -0.8714038 -3.2876678 -5.916129 0.5387366 -17.482302 5.0419493 17.997585 5.830831 1.6859933 2.3557265 -0.36746785 3.591633 -3.904205 -2.171178 4.0309906 -8.9914255 11.065038 -5.8106923 -4.037845 -7.938552 13.143592 5.6159267 3.8036866 -8.681134 -8.450866 -0.41757888 8.607375 7.181137 -5.1873827 11.813507 6.833088 24.574991 -7.9889016 -0.8898373 -0.07288787 7.4678893 -0.3378079 2.7235258 -0.8870131 6.9862113 1.5386659 1.3441865 11.437948 12.071322 6.1643834 -11.687599 -3.8821354 -6.2850165 9.395325 0.73240024 6.8258696 6.0647416 15.425703 -12.888609 5.988245 -9.57373 -5.467474 9.0133705 -9.642019 -6.1837616 8.370063 12.102786 17.206142 20.958967 4.387707 -20.568008 -4.0114365 8.834218 -29.056238 19.402548 23.609861 -3.2482672 13.331762 18.137941 -7.084676 -15.635186 15.111928 21.622572 0.79236346 5.5926175 -1.5708694 24.914669 3.5378666 -13.395951 2.9987469 6.776644 13.625176 30.45116 -29.66688 -11.744482 23.09203 -20.207832 5.7158175 12.069782 -4.18623 -15.911396 9.11979 -9.186632 6.2478676 17.994493 20.537178 27.452824 -5.6993403 -19.190802 2.2538435 -12.491215 -12.071622 12.211651 0.08023302 27.501886 12.466268 -10.7569475 7.97108 6.423569 16.471306 7.270046 -2.102048 -0.17210025 -5.335513 29.637981 13.185912 -22.304548 -19.02812 4.330121 2.9360168 -13.188145 1.7359931 15.754 5.1451983 -4.8134756 -1.8938255 10.729422 13.911055 14.973599 19.411797 -3.9565258 -4.2722583 -1.5609145 4.5312133 2.472129 10.053399 5.676725 3.9439862 -7.1274624 -3.583093 8.044844 10.802761 4.804754 -9.4029045 -3.5162587 -0.6819377 4.538517 5.868767 -4.254354 0.79778546 4.186988 -9.611231 1.043783 6.8299904 -14.724301 1.7304518 10.197144 -10.541507 -1.8855255 1.3458303 -10.539673 5.938828 -28.762518 -2.0861957 -8.650287 2.091776 -6.325502 11.580831 2.1552022 11.517973 -5.587689 -6.4574285 0.22302641 1.3689612 17.422567 4.162508 -9.966214 -1.1471088 -1.5130589 -7.0347643 3.2470577 -0.9204829 11.142213 5.105587 6.4453654 -5.362924 -10.645598 10.738658 10.994892 7.1864157 1.7439954 6.154251 -1.0382502 -0.4376182 10.52508 -20.419312 -11.3651705 -6.0096173 -1.3497664 -9.214213 -2.1350822 -4.579669 4.126245 -4.666973 5.1222835 -6.3316474 16.02165 -4.443194 -3.9348254 -4.8341894 2.3751051 5.7284575 19.103943 18.333221 -5.0011845 -6.9692707 11.226192 -2.9704258 -11.233627 -5.301912 -8.059547 1.1982405 20.7587 0.7940974 -1.8648317 -5.717447 15.478458 10.694354 15.788809 3.3446534 21.621655 -4.8500476 7.9541426 -20.866014 5.5767446 2.7583857 11.584808 11.596474	1-O-(alpha-D-galactopyranosyl)-N-{11-[4-(trifluoromethyl)phenyl]undecanoyl}phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-trifluoromethyl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
736187	-3.0127861 4.494254 -2.9172852 1.1289685 1.9080204 -3.0938203 -9.252587 -1.2334934 -2.9188924 4.6053805 5.9845905 -2.6661694 -2.6202996 7.997721 -2.837796 2.846736 8.056379 -3.4248784 -9.352815 6.130519 -11.213308 -0.29083514 5.0642724 -6.153478 -4.0074778 -1.3380868 1.6888814 3.4231071 2.8922153 -0.75339216 -4.21198 3.1686924 4.627446 7.1199903 -2.5569327 3.5712845 11.501932 0.9738274 -2.306712 0.12825534 -4.7604156 -0.5156624 0.17408067 -3.2341712 -6.3101635 -2.9739075 6.0270457 -4.137239 0.5518428 -0.36615542 4.9527855 6.5056167 5.255128 -1.5517322 -1.7271457 4.010391 0.57853276 -6.745501 -3.650635 -2.7918773 4.7873454 0.36539823 1.227636 -0.36079693 -0.12393822 1.7843053 3.7486322 1.5382736 3.5327735 2.1540437 -2.4460206 5.3285303 0.55170596 1.0508165 -3.8848343 -3.6767862 0.43589178 1.6108406 9.9901285 -1.2838395 8.3154 -2.6893687 -0.36191887 -1.3511314 4.07774 -4.5469017 0.8964528 1.9636682 8.225063 1.1279209 -7.583046 -10.694825 2.7503164 1.1060215 0.37264436 1.6800493 5.5401425 -1.7131268 -5.2777333 3.904102 2.5394297 -1.5350213 2.1006875 -1.4020765 -2.9394712 4.934343 -0.83540606 4.5144773 1.5286291 4.3330235 -5.370065 -1.3266166 0.40569457 -3.3940175 -2.7959504 -4.123729 -5.6527967 1.9403044 -0.06753142 1.7289442 5.531102 -6.4175816 -5.956105 -4.155756 0.036824644 -4.320615 7.996826 7.3577576 0.48273796 4.9881344 4.8041916 -3.9384053 -11.258028 5.9397273 5.916046 6.2610464 -0.65889496 -5.1217294 1.1797824 2.1012194 -0.90281487 2.8395765 4.4856477 8.171364 9.171509 -12.397808 -4.949266 5.693601 -5.6700134 3.908062 1.5591729 -8.432692 -3.2542107 6.099184 -2.293367 -2.781588 5.4096026 4.964695 0.38838208 -2.8985848 1.5927441 -1.7167861 -2.5492468 0.479905 -3.0800438 -3.4777937 10.31175 -1.377519 -3.8388748 -3.7812247 -2.6680932 -0.8855159 9.957922 -0.63306874 9.572293 -7.146893 9.126083 1.0837586 -2.843769 3.6463015 10.935665 1.1408892 -2.26516 -2.8484602 8.2030735 0.425349 -8.633456 1.4815743 4.106418 3.4249804 12.512373 2.589079 0.45989227 -8.374371 -1.6326983 -1.6034085 2.778444 -2.1073716 -3.9365742 4.855493 2.0087676 -0.4023175 0.6355323 1.9682603 -2.00246 2.830032 -3.531994 -4.569735 6.0512404 3.7089639 -3.6062393 5.4098415 0.92015326 4.8261876 8.593121 3.7763681 -5.11202 4.294713 -6.5500116 -2.7202187 5.3019867 -5.220972 -7.470869 -6.6561356 -5.821946 -2.1230888 1.1808133 1.2161779 3.7108722 -1.5252228 5.4518733 14.854885 1.9646474 -2.796494 -0.9027547 4.2694097 -2.9298086 4.694797 2.0336626 -1.5575895 0.95796794 -0.5786357 -1.8274847 8.701846 -0.16893663 -1.4850936 6.987822 4.6650825 -8.039461 0.8301524 3.150269 9.753228 9.136167 -1.1945233 -9.868996 1.205636 3.3089697 -7.3676167 2.2440605 -3.7636433 -2.8591762 2.173771 -3.605275 0.41756603 -6.585826 -4.8142033 2.4683287 -0.79219383 1.7941167 1.4872539 4.591089 -0.3270685 5.5073133 5.3369775 14.300706 -4.974012 1.7905159 1.9685743 -1.9498878 -2.8710124 -9.488583 -0.7791556 -8.806793 4.6990623 3.715765 -1.4169153 -2.4102871 -8.166239 -0.6346738 3.591924 5.606204 3.571634 6.7590375 -3.4686584 3.608704 -8.2243185 0.2832998 8.934897 3.520982 4.3788037	2,5-bis(trifluoromethyl)benzoic acid is a benzoic acid carrying trifluoromethyl substituents at the 2- and 5-positions. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.
75787	-2.1133423 1.7988816 -1.0004352 -1.7021376 -0.12054309 -4.3307343 -2.4082599 1.1849239 -0.2727523 0.27906758 3.0933924 -4.122665 0.57948273 4.949138 3.2416787 0.07905741 1.8960387 0.14194568 -5.7453084 3.6460042 -1.7871785 -2.838598 0.86928284 -4.4113107 0.38107997 -1.0189612 -0.4284736 3.8581612 -1.7321548 -2.036738 0.34815428 -0.87680393 2.230218 3.2825515 0.31335813 3.2159514 0.52788424 1.7535481 0.5252316 0.20590334 -1.6192275 2.4946005 0.05135864 -3.4378617 0.17652959 -1.8546927 3.4767516 -1.8093935 0.2128175 3.3154688 3.92177 -0.457883 1.289756 2.2946467 -0.2891552 0.39341524 -2.7004828 -2.1716802 -1.5980847 -0.9377024 -1.3382713 -1.4824241 -1.3541945 1.8554244 -1.1390007 -0.33662772 0.86345845 0.5539282 -0.40257412 2.4077299 1.8026549 0.64942116 -1.076935 0.6645889 -1.7201427 -1.9341208 -4.246871 3.9173217 3.6357715 3.9761066 0.28481072 -2.9245353 -0.1380321 0.07940937 0.66369176 -1.3974646 -1.7273275 -1.0359153 4.6659565 -1.131535 -1.1287377 -2.7025685 0.56895036 1.3536922 1.4731379 0.67313915 1.6873535 -0.6747558 -2.8720582 -0.36079818 -0.33240664 -3.0074136 -3.7659097 -1.5236679 2.0459282 0.9869869 -0.88336307 -3.4363418 0.613707 0.64540523 -1.3693043 -1.8437244 -2.4231477 -0.798235 3.1101673 -1.4954638 1.686079 0.62243587 0.8824131 2.658322 1.6201063 -0.2890976 -2.392919 -1.086526 3.6506944 -3.2415876 3.3772855 2.7968419 -1.9286339 0.59328866 1.9342161 1.1396397 -4.789831 0.7554634 4.256265 2.8759706 -1.1178753 -1.5309725 3.0428498 3.585151 -1.7781167 -0.6645801 -1.8233008 1.2412801 5.6161814 -5.045544 -1.4010926 0.6747833 -2.5520034 1.7284306 3.8437102 -2.0365336 -6.378672 1.5977824 -0.4650358 1.653899 3.8018682 0.16844566 1.0861485 -3.7592041 -2.5242221 -0.5189786 -0.9850315 -0.75720114 3.998261 -2.846985 6.1309237 2.9592416 -2.875119 -1.8669343 0.9920366 0.499605 3.4088836 -0.79023904 1.5656135 -1.0002645 3.0176787 1.7553923 -2.512575 0.5083951 3.2345083 -1.1654851 -4.4535837 -1.0299577 2.1992745 -0.9409311 -3.7660563 1.1073185 -0.46048832 0.91674894 2.5886848 -0.84138477 1.1660647 -0.48072377 -3.4016523 -0.7157269 2.2062669 -1.1610513 -0.2549904 -0.9836172 -0.48010868 -3.1831305 0.8339357 2.3553107 -0.72984123 -0.18363601 0.39511073 -0.8501435 3.2172031 2.2508311 -1.3392973 2.8849251 0.23563688 -0.40351403 3.4353526 0.17017967 -2.1575363 1.5432394 1.3574651 -2.04929 1.3768551 -2.6571383 -4.145237 0.14047861 -4.1430936 -0.46378243 2.5024908 0.30433187 0.09451622 -2.095765 1.8097453 5.4490094 -0.51256144 -1.9096565 -1.3593502 0.50054735 -1.1341203 0.06708181 -0.56355536 -1.0226057 0.09309681 -1.6830698 -1.514532 0.40657842 0.037764374 -2.3179073 1.9461384 -0.06762384 -1.8005146 0.7845284 1.1840584 2.5348213 1.7977936 -0.03832569 -2.1752055 -0.22218639 1.2960868 -3.2729883 1.0825621 -2.5574665 -1.1125414 -2.7544641 -2.9663305 1.3297772 -3.5057788 -0.6547861 0.006030619 0.7726564 0.34066328 1.474629 1.5704485 -1.1239933 0.9625016 5.400326 4.6494946 -1.940155 1.7165129 2.2129128 0.7451325 -0.41424146 -4.38969 -2.9606044 -2.4455056 2.8388808 2.836902 -2.4964316 2.4361591 -0.49272835 2.5751872 -0.021808594 1.7621257 -0.112549946 3.906943 -1.5239143 0.7545482 -2.7660244 0.97485787 -1.1366681 1.8267752 3.4885366	5-methoxysalicylic acid is a methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5. It has a role as a bacterial metabolite and a human urinary metabolite.
72551523	9.944942 29.26584 5.8766966 -14.348553 6.9392056 -31.058235 -9.261574 17.784374 -7.3565726 21.381168 29.21494 -23.764534 3.1243687 8.994374 7.240784 -11.866014 10.644767 8.540937 -47.134674 16.301046 -21.942598 -19.392626 -16.89326 -30.217295 -22.375338 16.033216 6.2185254 31.786356 -13.741646 -20.127136 1.5291328 -7.461141 -1.7304226 21.2021 35.357307 17.529408 0.8455949 33.9585 -1.8411776 11.212443 -10.929589 -13.339029 -8.238873 -9.255564 -31.23422 2.2856731 5.3053465 3.7596257 -5.365981 17.918537 31.053238 7.9841304 21.634596 18.279627 22.685503 -14.891282 1.6491406 0.83822703 -6.848471 -18.910395 4.025064 -27.027994 11.095771 34.030987 2.0392787 -0.043892555 7.023543 0.9686274 10.487599 -7.6777344 4.5062485 3.436732 -25.242125 14.570295 -2.1518302 7.785502 -19.706299 20.640137 10.626484 9.223044 -15.784351 -8.12221 3.1368506 23.081324 5.6074586 -4.180877 13.067012 6.513966 32.269073 -21.509668 -0.7387455 4.0929937 18.518995 -0.8911351 -7.8796663 -2.3995008 12.637782 -1.6380624 9.9515 11.775236 17.244854 12.911582 -19.249086 -3.2745595 -12.346623 6.1121526 1.252315 3.8060005 13.930987 33.084873 -24.483263 0.41030833 -26.443472 -8.378799 13.518639 -1.3766872 -12.341304 12.138437 22.49456 26.420387 36.12881 1.6872587 -24.853071 0.64241374 22.452875 -45.95272 40.032383 33.36126 -9.80044 33.344643 28.027128 -10.955457 -23.08282 23.056433 37.231537 -6.9195137 13.814055 1.7122904 42.666733 18.737366 -8.186157 -5.18819 8.5561285 22.78084 40.336124 -43.318478 -12.659472 40.50361 -35.018604 3.0431738 16.998228 -2.5562975 -35.706776 8.175699 -13.541174 9.825429 21.69321 33.820774 43.53274 -14.773423 -27.0111 7.9962473 -25.795492 -17.592752 22.030087 -7.5977173 33.842148 25.835918 -19.247826 6.624488 7.673515 22.378908 11.083161 -2.737829 0.46099576 -3.8065665 41.47847 13.332181 -15.495365 -15.123997 1.7783519 1.255613 -12.571884 -2.0466783 26.16296 6.1574636 -6.691296 -6.187024 11.048006 9.980047 17.796886 27.341406 2.0578496 -6.589649 -1.8918996 15.060618 8.674642 3.6624107 6.236533 1.8951869 -10.405263 -8.738302 15.958589 15.640077 8.926839 -6.971066 3.2354443 -9.759483 14.724988 9.668511 -0.84402883 7.2298837 11.154077 -10.190792 4.015571 7.627845 -7.1786747 0.6282264 21.895952 -8.93258 -9.552001 3.9519036 -15.218391 13.143296 -41.40809 -3.6308253 -17.440214 -0.5190086 -6.4800286 8.318759 4.897221 14.97754 -10.12955 -12.652671 2.8994606 2.0131917 32.919098 -6.114381 -13.993191 -10.828221 2.3902 -3.5263956 2.5626836 -9.193278 13.759242 6.070043 -0.69314307 -10.31792 -9.94901 15.65702 25.75893 9.61545 3.4801054 4.6173406 2.1986744 0.772877 16.794037 -26.58519 -18.581326 -9.75188 1.8849041 -16.329502 -8.502551 -9.016793 11.393314 -2.1922686 16.290886 -5.456114 21.258638 -10.13025 -8.121767 1.493591 10.852637 0.30577958 19.403864 24.691801 -6.687924 -13.499411 12.622163 -5.5701337 -8.031473 -0.30661342 -12.914162 2.4186811 23.453543 0.85676575 2.0335875 -11.13717 18.229927 4.8221803 20.377836 -1.6453087 21.95702 -7.003711 8.451278 -21.92997 3.4201083 8.993371 8.708853 11.0454	(3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA(4-).
12850767	6.8826537 5.770945 -3.0608282 -5.3368006 -7.294705 -3.9682384 -5.1425533 -0.9591813 -0.7805892 9.652152 8.590783 -11.168215 -1.6837842 14.452665 2.1497986 -0.6020577 12.22364 -4.5158606 -8.3166895 5.0600514 -8.906515 -10.49249 -9.796093 -2.476483 -11.074815 3.1083229 0.704846 20.405113 -0.5389043 -6.837743 2.4321527 1.7799116 -3.9133916 7.401172 14.009503 0.584025 -2.4687386 3.6313455 -6.769521 1.6056203 -5.4689217 0.29359227 13.52699 -3.920504 -4.6587324 -4.419863 3.671955 -1.3499552 -1.6327515 6.0744042 7.307146 -4.3925123 5.465631 1.2629657 3.1796243 8.308229 2.333308 7.61639 -0.30783504 -1.3271842 5.5190544 -11.032679 -2.8885903 13.859174 -3.4048011 -0.6936845 4.649451 4.8737116 3.830617 -4.800158 -6.0533595 4.5549216 -9.486702 -3.1685817 4.0602593 -6.173416 -2.885018 12.889391 5.533788 6.008836 -4.514885 -0.36218354 -2.4193177 9.6928425 4.841381 -7.3735642 4.5166636 -5.3381753 17.103352 -5.3117685 3.7225313 -2.2281265 -3.8049207 2.0159373 -2.3694482 7.45969 -0.7090714 4.367692 -5.7497144 -1.0172313 2.7298362 -12.061055 -8.661188 0.86166203 4.263235 5.2140145 -10.130758 -7.839322 -4.894412 10.017715 -9.499837 3.0018313 0.82930297 0.012554824 4.617217 -6.167872 -1.1815622 -1.791383 7.041076 11.261218 4.3014627 4.6826453 -3.20366 -1.4643936 7.60223 -13.526171 11.416915 5.5506063 -4.6886673 7.757575 6.2575088 -0.18549031 -12.438058 1.5971335 8.609367 3.3001842 3.605374 5.518768 12.915432 6.955074 -10.395954 0.8393174 -0.23653123 7.135088 0.5183211 -9.889405 -7.48987 5.1639686 -6.3226786 -0.4651389 -7.5900507 -4.696627 -10.208078 6.1755037 7.1442156 -5.3251095 4.0150914 6.889376 8.409197 -4.9661026 -5.448478 3.8350077 -5.5529094 -7.7947335 -14.444263 -0.630093 8.16548 2.557375 -4.200895 -2.7336268 -1.6448543 6.9897714 -0.7089726 3.3264594 -4.9203553 -6.3543158 -1.0382712 9.63599 -4.8179607 -1.138302 -0.73075414 6.859484 -6.626977 -0.4952379 7.4579754 1.4501424 -5.9825897 2.9372816 3.6618772 6.1588426 8.287297 8.797753 6.077217 -9.658473 3.3001783 -0.40503734 8.944921 0.7116456 3.4605556 4.7311444 3.052476 1.9238837 7.868743 9.948652 2.5749593 4.251827 6.153408 -1.2052093 3.13219 6.0848308 0.035373468 -1.8487146 -7.6431727 -7.6686363 2.082774 2.3725755 0.5163039 -3.8433554 2.3717582 2.9952648 5.842093 -5.139892 -6.200773 1.1693571 -2.7296734 -7.2727475 -3.6467872 2.90948 -1.9789984 8.577846 0.27178168 0.16118486 4.2459173 -5.091974 5.790856 2.8584733 5.6744013 -0.25978148 -0.430059 -10.595513 -7.9198785 0.8601365 -4.1198997 1.7158315 -6.850707 0.27582932 -1.7756004 5.9168043 -4.4544263 -5.3306627 3.1345396 2.249569 -2.25569 2.2268877 -0.39113706 9.046366 6.9768085 -3.268899 2.1075468 2.3754716 -7.938535 2.0624237 -5.9981594 0.73662996 -5.0635033 -2.1661549 3.5365782 -1.253542 6.447651 -2.3403952 -2.2229404 -4.1585503 -3.854746 10.067334 8.5230465 -2.222551 -1.1161909 1.6572545 -2.2953477 -9.237977 -14.559826 -2.1724503 -0.8421741 1.6523496 1.5039499 -7.2065396 -14.144428 -2.0556939 11.863211 4.8334637 6.1614485 0.25640807 14.494125 0.6147276 -6.1586614 -16.235512 1.1567762 -2.228224 0.8680273 7.532463	4,4-dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol is a 3beta-sterol that is 5alpha-ergosta-8,24(28)-diene substituted by geminal methyl groups at position 4 and a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite.
86289971	0.62198305 5.1126294 1.3089232 -5.3629494 -0.059857488 -5.8735557 -3.6003757 3.3688939 -4.4515047 2.254899 4.7746267 -8.797939 -0.97523916 -0.0826197 -1.7926157 -2.056564 -2.190281 1.0493636 -9.660658 1.5527515 -5.9109826 -4.4913416 -0.9408749 -8.297838 -2.066916 5.4793286 0.59565663 4.832529 -3.4963262 -5.8372498 1.7672435 -4.1211505 -1.4063841 4.5836196 5.928842 4.1072664 -4.397077 8.330795 -2.9124763 4.6395745 -2.9333732 -5.5704374 -1.1796577 -1.9741691 -6.6333795 0.7300648 -1.9694213 3.6660888 -1.085116 6.323737 4.7679396 2.3490002 3.0645282 3.0499153 3.063054 -3.2371411 3.042953 0.51721245 -0.78290963 -3.38226 -1.7511677 -8.493418 4.3868494 9.317005 2.2372074 0.60121286 1.6385864 -0.124991715 -0.8004243 -0.43015385 0.17913431 1.1846449 -3.9338872 2.8832157 -2.7850032 0.5771898 -1.057384 4.335322 0.7191638 2.1773894 -5.5986047 -1.9410753 0.71668047 4.9331665 2.5895898 -2.5572865 4.472558 2.884114 9.468611 -2.4622803 0.9433138 0.97858274 1.8190302 -0.6927223 1.8275805 2.4370213 0.048929565 1.1689276 1.2589896 4.4319835 4.866796 3.2563112 -3.8656545 -2.3352964 -3.3492293 0.7628187 -0.47649837 4.729984 1.0012212 4.0548368 -3.2569778 0.4526682 -5.749786 -1.6835006 2.7856998 -1.9530289 -1.8908719 3.3295002 4.7677402 6.599145 6.3450065 3.605367 -7.222143 0.41173157 1.3955629 -7.3181105 5.1739326 8.738778 -0.9088361 2.4632227 7.6015396 -1.7025117 -3.4499207 3.3467546 6.1487675 -2.4623625 0.9661585 1.4851197 10.7845 -1.3042103 -4.8956003 0.17038399 1.001722 4.100326 8.882968 -10.114439 -2.966804 6.902031 -4.8200126 1.7208184 2.3499656 -0.06758207 -6.919083 3.0444286 -2.034227 2.735324 5.1313148 7.3175 9.031099 -1.0962248 -5.7371755 0.7558077 -3.7716846 -5.412873 4.712297 0.7066701 6.8733273 3.6711714 -1.6992843 4.983661 1.455024 7.481914 0.005460848 -0.8874464 -2.952181 0.07811347 10.855642 5.926226 -8.304573 -10.667295 -0.47180384 -0.27380165 -5.0303645 1.4285566 5.6945105 2.4616978 0.11786833 -0.23731504 5.343131 5.937299 2.3812537 8.375603 -1.763585 -1.2184336 0.33631626 2.2443306 0.89860404 4.1984596 2.4600325 -0.2883517 -2.7268503 0.2787642 3.2127879 2.1577668 3.4591155 -4.0893874 -0.8229748 -0.27681366 1.1052556 0.42192757 0.42943677 -0.90045714 2.042545 -3.2492537 -1.2105277 1.5567379 -4.3712544 0.23033369 6.116285 -3.3388574 -2.5883684 2.4281445 -1.8802375 4.0929055 -12.014623 0.75845987 -4.6432695 0.7156716 -5.3699484 5.8003836 0.061139658 2.1569557 -3.525355 -2.2075663 2.3123546 -1.614598 6.627205 0.6102494 -3.810864 -0.84010875 -0.8845409 -2.1969388 2.9784546 -1.8489455 5.2125506 2.5589538 -0.65912277 -2.4898622 -2.8226619 4.564252 4.7488437 0.7812751 -0.5330481 3.6918519 1.3172174 -2.357146 3.684081 -5.0184426 -4.0712767 -0.24402848 1.4581544 -3.93415 -0.2974056 -2.2752504 4.2770653 0.93519473 2.3740249 -2.8419993 6.1540318 -2.8885467 -1.7474388 -2.7418036 -1.9682776 -0.10364129 4.151964 7.718628 -2.169776 -3.3713124 4.4164977 -1.8080032 -2.9898903 -0.9222322 -1.0277113 -0.13098255 8.43897 0.99109626 -0.53983384 0.57302076 5.505654 3.575633 5.5143476 0.74904656 6.3483944 -3.8676398 0.81818545 -7.789784 1.1005408 0.6179384 2.991532 3.87195	Tetradecaphytosphingosine is a sphingoid that is the C14-analogue of phytosphingosine. It is a sphingoid, an amino alcohol and a triol. It is a conjugate base of a tetradecaphytosphingosine(1+).
71311876	1.0406662 6.191149 -1.2129204 -5.8091235 0.46967933 -9.183801 -8.579485 4.734987 -6.8224816 4.282035 10.995501 -8.504088 3.5894754 6.1521983 2.5900054 -4.6884856 4.360005 0.5777441 -9.65638 6.7720194 -5.914875 -2.8916564 -1.0450666 -8.822546 -2.4559574 -0.7823992 5.3158946 8.876545 -3.644375 -5.817279 -1.8356017 -2.061676 1.8867097 4.662087 3.3565724 5.500286 7.79122 1.9946153 0.8642901 1.958671 -1.6562512 1.5319215 0.21402973 -4.1062665 -3.2397609 -0.080733195 5.6020894 -4.6178493 -1.3046914 0.84448344 7.7128005 1.914708 0.7671267 2.6150362 -3.0158353 -1.6727122 -2.7726514 -3.2991662 -2.888957 -1.5602236 0.6268285 0.9364602 0.42413592 1.6877582 -1.8185713 3.933006 0.3787285 0.86206925 1.0978615 -0.76120836 2.8299644 1.9349931 -4.6391616 0.8882058 -4.5945096 -2.733477 -7.037845 6.0923786 7.806819 8.270598 0.35972363 -4.4731545 -0.76635057 2.773499 0.1016183 -3.3713312 -3.0077121 -1.7113845 7.7743583 -2.547667 -3.0131776 -5.449761 2.496296 1.8833605 -0.19550338 0.28708285 1.0738846 -2.518652 -8.029778 1.6124777 0.68481493 -3.3147502 -4.8791013 -2.0762823 0.47494492 3.1645875 0.5793216 -3.5915203 0.9533983 2.3385243 -2.6851335 -3.259753 -6.4050107 -5.373328 5.2141147 -4.4105244 1.0690092 6.3296576 1.1320019 7.3031225 3.9839284 -4.436278 -0.92972326 -1.4139001 6.3887587 -6.63952 6.997447 7.1600146 -1.9214652 2.502378 5.5975366 -1.43013 -9.479904 2.6505387 6.40165 1.6278524 -1.6678569 -6.3148594 4.0103364 6.122793 0.25109878 1.4625893 2.0873928 4.1302414 8.798996 -10.489281 -3.906458 4.038118 -4.8331676 0.14550842 5.761207 -5.147799 -9.038404 2.3228743 -0.8261152 -2.4900124 1.7112646 1.8937067 3.6411226 -7.020268 -3.8821344 0.91243255 -1.4464597 -3.2393565 6.5504017 -3.7321415 9.203264 5.480698 -4.148292 -3.3095946 -1.7662344 2.5689907 6.6849513 1.2215811 2.8796308 -2.2964637 6.4361973 0.7167563 -5.868976 -0.81863797 9.58473 -2.1612368 -6.82652 -2.1559331 4.736702 -0.66039556 -8.951237 1.637736 -2.535207 1.5420322 9.794737 0.07835521 0.80900174 -2.9140048 -1.94912 0.6118431 6.347887 -1.4641663 1.1490977 1.3982201 2.1825535 -6.1340613 0.65122116 1.5036665 -1.0982406 0.5120814 2.1036565 -3.8468473 8.263649 1.11612 -1.4590153 7.6980424 5.0977964 1.448009 6.666699 0.87764275 -2.2537632 -0.46453887 -3.1220224 -2.2433605 2.8992555 -2.8086147 -9.59965 -2.4626734 -6.04459 4.402086 3.9307532 -0.83553493 0.9221213 -0.59755534 1.9886166 9.308916 0.56133235 -3.9692442 -1.7200391 -1.1924638 -2.913339 -0.5868187 -0.7492858 -1.9945303 0.03769782 -4.2401557 -2.8270357 0.5536519 0.3073021 -0.31623283 1.7723936 1.8150984 -5.8523297 4.0330267 4.056241 7.6893682 4.3405337 -0.32139897 -6.073311 -2.0957677 5.950782 -2.9155908 1.0789988 -7.389822 0.18271542 -4.8069296 -6.4343724 1.2650818 -7.36491 1.6490338 2.5438733 2.3852816 2.2272263 1.9812433 1.8677199 -3.253728 2.3432815 7.7399664 5.5856366 -2.9276638 2.098638 6.8015876 -0.07384542 -0.8991426 -9.864358 0.23670064 -4.0434847 6.1301546 2.1755414 0.03196034 3.7049725 -0.82553893 2.7765343 1.5321722 2.6501966 1.4485357 4.639876 -2.5311465 1.0819275 -4.645059 1.1609535 2.4638262 3.2323034 4.6128926	MC1568 is a hydroxamic acid that is N-methylpyrrole which is substituted at positions 2 and 5 by 3-(hydroxyamino)-3-oxoprop-1-en-1-yl and 3-(m-fluorophenyl)-3-oxoprop-1-en-1-yl groups, respectively. It is a potent and selective inhibitor of class II (IIa) histone deacetylase (HDAC II). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of pyrroles, a hydroxamic acid, a member of monofluorobenzenes, an enone and an aromatic ketone.
118856773	-29.011854 100.69698 -64.782234 -74.84892 -29.32234 -135.68143 -26.536089 41.766674 -59.736298 26.661627 16.562675 -153.78618 -7.463628 -24.836603 -61.58861 -57.53657 7.388164 15.887665 -138.42169 59.246292 -128.88364 -99.88513 -68.192375 -123.226105 -75.50863 67.26231 65.17856 90.41465 -74.55907 -116.0317 -5.6124115 -66.9713 21.84742 137.20648 82.04464 64.371635 -61.673542 32.370316 -23.746859 118.727325 -21.111279 -0.842479 -41.561565 -15.774426 -170.43427 -34.330654 8.766889 71.73405 -15.045362 102.02068 72.91196 29.389147 31.105803 89.94536 52.311226 -6.904101 67.69904 8.586399 -30.27419 -46.99714 -0.2671214 -44.065353 89.80171 87.87531 -100.269615 34.18669 118.22579 109.94722 5.0204306 -6.684674 12.3106575 126.91104 -144.57973 -54.197456 -16.625881 -64.68757 -120.45667 57.615665 79.94471 139.65205 -80.70996 -117.79369 -35.930584 153.19304 79.16108 -47.22727 38.891182 57.66114 156.3325 -58.854374 -24.494741 -10.802521 -20.517014 79.36346 -67.53717 83.648224 9.667355 -16.23881 -76.252235 19.06382 22.213757 -35.13958 -141.35965 -68.5449 92.93302 -45.352535 -42.955467 -28.450476 -29.029943 173.04187 -106.927826 -96.20632 -130.12785 12.79427 85.85453 -51.949142 60.186962 61.251328 56.873627 134.94572 62.709675 -22.633804 -138.24663 -34.191082 119.296524 -166.71751 234.90605 150.23994 0.82550335 114.547714 193.32536 -42.019386 -140.50351 133.6104 180.1234 -20.6404 21.044971 -1.4914601 207.85335 70.893425 -34.63939 -82.22081 20.43452 149.65517 175.68884 -138.67786 -53.42834 123.39507 -127.936295 -13.08326 38.335133 -5.335124 -176.79297 26.176683 -11.815945 -46.46915 184.2021 69.8109 136.13913 -118.23343 -160.21303 26.263512 -157.97888 -101.63914 46.94049 -125.80832 219.52104 98.831985 -99.14692 -45.648567 -75.16051 104.81747 85.86866 -13.172789 -11.571643 -88.09446 151.25887 206.70023 -145.95253 -126.14808 72.446014 -24.183895 -100.380264 10.978634 127.70534 -8.568355 -36.73995 66.12064 99.63452 75.578674 169.11253 139.20293 62.280624 -75.92036 -78.49308 41.90478 79.48237 67.71905 20.93779 -21.83851 -58.588356 -113.12699 68.2015 137.16483 -8.143241 -6.3593264 80.91363 13.1965885 51.681705 74.988914 75.47274 28.334982 46.32554 -34.03639 107.20003 67.43466 -86.96468 -34.048256 10.521903 1.0757183 62.950058 -45.812984 -93.811516 25.37207 -193.65521 -34.07567 -19.812685 -2.4161606 -116.60826 45.127964 -7.185907 38.68069 -86.3252 -52.676247 45.330162 37.531662 105.18861 -0.8116984 5.91887 -6.470047 56.46507 -36.418236 -50.173985 -2.6352313 23.307652 -95.29279 16.254 -3.529552 -54.991314 41.145947 196.00793 67.673225 -58.35091 82.182724 -73.51721 51.143547 154.10037 -95.736206 15.03758 -54.086617 -3.7447636 -131.97165 -96.45175 23.33023 -29.027142 12.636862 44.394226 56.633385 131.45497 -33.304077 -33.467857 -12.568973 19.244463 94.953674 122.88433 -50.27534 -0.16551165 6.982793 -60.688972 -75.92547 -153.72629 -22.723866 -30.776825 51.14773 139.52034 -59.88865 -26.440254 31.924137 122.84665 -32.551067 129.75388 -72.54115 146.60565 -61.860497 -24.717237 -138.01378 56.90884 -23.115494 58.494606 71.53224	Lepirudin is a heterodetic cyclic peptide composed of 65 amino acids joined in sequence and cyclised by three disulfide bridges between cysteine residues 6-14, 16-28 and 22-39. It is a highly specific inhibitor of thrombin and used as an anticoagulant in patients with heparin-induced thrombocytopenia. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It is a polypeptide, a heterodetic cyclic peptide and an organic disulfide.
5484169	2.3633165 6.8939533 0.06702858 -3.6256986 1.1345944 -6.3139772 -4.5332074 4.0557714 -0.2163281 2.1436555 8.469324 -6.16176 1.1488816 4.0697203 2.4618986 -1.6356508 -0.52378803 -1.0597302 -5.60251 4.126704 -5.7052417 -6.069432 -0.51661706 -4.5216055 -3.4375596 0.1170779 0.39898938 3.694129 -2.5176232 -3.698739 -2.6886892 -2.1497266 2.2219229 2.866497 0.58827066 6.23882 -0.7076011 5.360718 1.2746818 2.800865 -2.7190688 -2.5760715 -0.8446567 -1.1616387 0.6553548 2.4522243 6.476199 -3.1114786 -2.3849797 1.3355519 6.2582097 -1.8117425 2.562634 4.7756777 1.7584882 -1.6188941 1.4034278 -0.6918428 -5.1549582 0.6843953 2.2563274 -0.14571935 0.70661944 -1.6012036 0.36897904 2.48468 3.127277 4.221088 -1.0611538 0.030850172 2.1613214 -3.3101013 -0.31034178 1.1979553 -2.9765399 -4.112016 -1.8280027 3.0833457 8.976016 1.1324444 -0.65358436 -6.477708 -2.4645946 1.1861845 2.3510654 -4.327133 -2.090036 0.970315 3.0999115 1.7509506 -1.720603 -0.93782955 -0.5143903 1.4444827 -1.1696215 1.9251182 4.268332 -2.7459455 -2.8216348 1.5248133 -1.2212662 -0.73552525 -2.8329833 -1.0938067 -2.7003164 -1.3548635 0.36495006 -4.652186 4.6739626 -0.13228607 -7.8368382 -0.5818453 -0.78224486 0.22142059 1.231573 -2.7957711 -4.088809 -0.4162886 0.9493968 4.904291 5.209053 -1.0249822 -4.3897214 -7.462604 6.172419 -2.9644983 5.532386 3.2745032 -2.521751 1.1535419 -1.246148 -4.3980856 -4.8841524 2.4066868 1.2308475 2.824663 0.7781538 -7.731231 5.4956093 3.4413722 2.0237617 -1.848302 -2.0923219 3.7557487 7.4391313 -2.9863126 -0.49830326 7.0176353 -1.8710681 -0.34743518 3.9218223 -2.2068117 -5.4158206 -2.4041924 1.1228461 0.441186 3.776572 0.81061876 -0.62223953 -0.7947608 -3.7976239 0.45455134 -5.1837115 0.004841961 3.6212595 -2.6647768 5.037813 4.8937354 -5.2725587 -5.35129 2.1602144 1.7861037 4.972698 -4.7254496 4.6142244 -1.3393497 8.605067 4.0167265 -3.184477 1.639383 2.3367448 -0.3623197 -4.6967316 -2.0025158 -0.058545165 1.7155514 -5.4844 3.32378 0.71466494 0.057241388 5.0847735 3.3907409 -1.3785033 -2.0971453 -8.178097 -1.0268341 1.1654103 -2.286194 -1.1657681 -1.8208594 -3.9451232 -5.143292 3.6664798 3.0478728 -1.3972749 -0.1957319 1.2751907 -1.5009316 3.9440522 4.936146 -3.519684 5.865955 -0.5791706 4.01598 1.983849 -2.8187914 -0.3680055 0.75480425 -1.6036513 -1.3240862 0.9839676 -2.8665838 -4.7029576 -2.4406378 -1.4971061 -1.7636591 11.206551 -6.002468 2.5114942 -5.862446 -0.20001192 7.915431 1.8187122 -0.7548603 1.3129076 0.8236816 -4.1323485 2.2212644 3.2422938 1.4665445 3.3264923 -4.369874 -3.3022268 0.8337825 1.7578247 -0.86070585 6.023483 0.79642034 -4.347404 3.4007518 -0.5301474 6.3258142 7.103419 -2.7502728 -6.745668 -3.6301491 4.809667 -4.8282456 1.8028338 -6.866817 2.9547703 -3.3418846 0.050917186 3.0305948 -4.239196 -0.2790627 0.36265895 2.956637 3.1290107 3.8865259 2.6858232 1.2549236 6.0518146 7.2740383 8.656433 -4.418313 6.3513913 1.829576 3.379663 -0.69368285 -6.64726 -3.7342234 -3.8897111 3.1937485 5.4804177 -2.2228498 1.7653234 -0.24622571 1.6851295 -1.2203172 6.5555744 2.3713176 2.9065485 -4.471656 5.404538 -1.074344 -0.49590802 0.2028122 2.0162473 1.2467628	2-hydroxylamino-4,6-dinitrotoluene is a member of the class of nitrotoluenes that is 4,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 2. It has a role as a xenobiotic metabolite. It is a nitrotoluene and a member of hydroxylamines.
5282226	0.8907018 12.1104555 -0.7672964 -4.664142 -1.4166075 -10.56928 -11.063207 0.7263569 -5.1998014 7.336553 9.958515 -5.958035 -1.4187113 10.310106 1.0951107 2.3096368 8.9308405 0.10876493 -19.537937 8.986555 -11.08161 -5.718713 0.0020352006 -11.06124 -9.543446 4.083958 3.492425 15.676048 -0.72323203 -5.2846293 -1.0934352 -2.427003 -0.47469562 9.698265 11.490028 6.066293 5.171907 7.1325006 -4.942007 0.061939716 -5.563325 -2.599038 0.7143065 -3.4804301 -10.356632 -3.4559681 5.2604713 -0.47447297 -0.019870825 7.1096525 11.157887 4.300485 9.788225 0.5023362 2.871983 -0.9551826 -0.16644982 -1.0313009 -4.1653204 -5.2600365 3.2603745 -7.1006017 0.71558553 10.622714 0.2453705 -1.591657 4.753789 1.317016 5.0324078 -5.7489176 -0.26872963 7.8361487 -7.1008387 3.4758406 -2.4804168 -1.6736915 -8.003267 10.690622 8.50904 3.7169795 0.24849838 -2.7590458 1.5742433 4.738567 3.5667644 -6.3903193 2.9991271 -0.06359603 16.141605 -5.8025956 -3.0428073 -7.34509 6.40737 -0.546899 -1.1144952 3.197815 3.076208 -0.29445106 -3.330346 1.0333269 5.259845 -2.2610466 -5.0310264 -3.9338195 -1.2115669 6.3036046 -3.9903538 0.86764574 1.9372897 9.40792 -8.631777 -4.825092 -6.5801215 -3.3743713 2.6905878 -4.292931 -7.649876 6.7625237 4.8570685 6.744467 10.971211 -2.406567 -5.260162 -1.5444311 8.653774 -19.088276 14.299624 14.930257 -6.160855 9.017937 10.36197 -4.7651973 -13.392858 6.5242324 12.67751 2.4227715 0.955044 -1.7282736 9.016338 5.908058 -3.7461956 1.5648732 2.700698 8.818361 14.872378 -17.48759 -5.523717 10.801219 -10.911532 2.652897 4.392766 -5.4232006 -13.413527 5.454857 -2.4657848 -0.2957399 7.108672 10.433458 12.646721 -8.402747 -10.539032 1.8683197 -4.0758643 -5.3414593 1.5263909 -1.9741677 15.157912 7.8570023 -7.5476427 0.30146325 -0.93436307 6.7355766 5.9173737 0.63018346 4.1342597 -5.185886 13.859533 5.6186185 -8.306795 -1.5826087 6.554046 2.9959774 -9.515137 -0.5281776 9.532157 1.7687182 -7.2068877 -1.155049 4.893471 7.422858 11.159477 9.871416 1.7674465 -7.9968443 0.8754137 2.7609413 6.587899 2.767268 1.6054066 5.5904865 2.9626994 -0.4938993 4.333965 3.549843 3.5387063 -0.32544565 -2.3152912 -6.511913 5.5998197 1.7129407 -1.124258 3.7440364 1.9352816 -3.0084357 4.85413 4.1491284 -2.5402076 -0.08001304 0.2906825 -5.4197855 3.28739 -2.7199347 -7.885808 0.063169956 -14.852777 -0.89934796 -4.834062 2.4715562 -0.8720286 2.75953 8.851903 10.825054 1.8009129 -4.8592267 1.325917 0.94175166 6.989391 0.93528783 -4.8622684 -7.2920785 -2.271067 -1.2330962 0.43803218 1.2315218 3.482103 2.2232661 0.48218346 0.8269133 -7.4048023 5.06438 7.5520673 7.5664997 4.14713 1.5521882 -2.1163619 -0.9621782 8.784728 -9.31885 -5.6294823 -2.4110224 -0.5804513 -2.28027 -4.9068108 -1.3537636 -1.8203995 -1.0983981 5.426951 -2.4827118 6.908265 -0.6783283 -0.30755287 -1.9672953 1.9563694 3.0538461 14.788386 6.4650745 1.3350456 -1.69077 3.5704365 -4.9437733 -10.162978 -0.6818546 -8.044773 5.591749 8.445499 0.17277867 -3.2151625 -8.432363 7.4027457 5.4161997 4.9944777 1.3764681 14.450025 -5.646937 3.6666453 -11.774818 1.091602 4.0315394 3.9182124 5.209529	Travoprost is the isopropyl ester of prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of travoprost are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. It is a pro-drug; the isopropyl ester group is hydrolysed by esterases in the cornea to the biologically active free acid, fluprostenol. It has a role as an antiglaucoma drug, an antihypertensive agent, a prodrug, an ophthalmology drug and a prostaglandin receptor agonist. It is a prostaglandins Falpha, a member of (trifluoromethyl)benzenes and an isopropyl ester. It derives from a fluprostenol.
91828296	9.529203 10.875158 5.492158 -25.897316 8.089991 -16.077387 -8.914677 22.325865 -21.03004 11.875117 16.851334 -37.32566 1.2457018 -11.205387 -9.330395 -13.012861 -11.726763 19.674784 -29.754725 -4.530477 -23.682955 -14.554767 -2.5911674 -50.472324 -9.11215 36.121284 2.1378875 31.09822 -20.437033 -18.138311 5.502929 -18.90606 -4.0470624 20.456259 24.283401 18.675493 -24.544388 51.873543 -13.198141 27.727388 -10.733276 -37.52801 -1.4127204 -5.5189624 -35.640114 -2.253298 -11.922983 12.207525 -2.5563378 25.544998 24.52536 12.385857 20.006569 20.006716 18.654512 -27.263292 8.201691 -3.5316675 2.767361 -9.96843 -8.7174835 -41.358986 3.8948994 47.146572 26.096043 -0.7674619 -3.681373 -3.367104 9.083771 -10.39081 -2.927423 -7.621895 -15.242463 22.051441 -6.7215075 0.53825563 -1.0126252 20.589746 3.7947783 4.081693 -27.060123 -7.2217607 2.7017517 25.571074 8.758075 -3.8446143 16.333782 10.902243 44.91161 -21.233046 11.218615 24.78404 20.71518 -8.01863 2.69996 -1.4234279 1.1809138 -0.1773014 17.35054 30.12975 20.500593 19.400455 -19.525057 -2.7229283 -29.56851 19.900473 4.7518806 9.274645 13.374703 36.02218 -16.71873 21.375322 -28.479143 -4.5213056 8.836134 -6.72626 -2.5193558 13.57436 24.482908 36.890118 42.234234 18.016462 -30.518888 -1.0641947 11.744722 -51.26834 24.925886 39.76242 4.2300096 18.903511 44.380474 -27.327274 -13.997981 14.118912 23.635538 -10.904989 20.597738 12.742054 48.118885 -8.620518 -27.432795 4.2254486 3.48088 19.725544 38.469643 -51.358162 -18.162024 38.295094 -26.84814 5.443006 10.243559 -0.78687036 -24.276848 9.555231 -19.83676 13.012629 22.893227 37.002857 51.0458 0.9945677 -34.015137 8.534796 -21.731583 -29.859991 26.034304 6.2603683 19.738222 33.97084 -14.527694 27.781284 11.525734 32.756485 -7.6598773 2.0691326 -10.857589 -4.8437023 46.882595 20.964823 -48.52916 -52.688248 5.2709 6.2840204 -16.749247 5.635625 27.968529 15.957779 -5.7953563 1.7984688 23.812061 37.318523 8.250578 46.547646 -14.614037 -3.2878737 -3.774021 7.1022162 -0.9610487 27.164116 20.06758 5.340241 -25.503336 -2.4327834 13.881954 12.25573 8.699564 -33.27427 2.780322 1.8358371 -0.4451155 1.1633971 -12.9251795 -5.8030844 19.758707 -33.581215 -0.062422514 -3.7087464 -28.86893 -5.7388353 29.918413 -16.314604 -11.7520275 16.852322 -18.210945 15.704146 -67.85849 5.9383965 -19.734493 -0.73025686 -26.934542 31.879744 -1.744436 6.2632055 -22.452763 -14.318698 3.764032 -0.42644453 41.392513 2.951499 -13.572002 6.491469 -5.599666 -14.895229 11.5765505 -8.735397 13.803347 14.419066 9.271505 -11.01974 -14.964291 25.804623 22.422998 -3.8710558 -5.800355 13.958568 3.3444896 -9.530315 20.809326 -30.161182 -27.78266 -14.008041 4.642764 -20.515085 -1.4317634 -14.825132 18.977709 0.85049105 1.6950245 -27.889235 29.66924 -12.058061 -20.626389 -16.575712 0.94043005 7.0774183 4.630645 38.35413 -15.081011 -18.521051 25.323372 -18.638924 -20.045094 -7.7664733 -12.523417 -10.338501 33.345257 12.6367445 2.9644263 -0.6461199 24.82639 21.34968 28.684034 8.63304 22.557583 -2.1853676 9.91227 -29.730333 22.115953 -3.9926844 16.430527 21.011568	Dihydroxy mycolate is a very long-chain fatty acid anion that is the conjugate base of dihydroxy mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a mycolate, a very long-chain fatty acid anion, a branched-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a dihydroxy mycolic acid.
65057	-1.5285943 5.5446305 -2.1822937 -2.180253 0.7076191 -6.307686 -6.4269614 2.419251 -3.9603016 1.2303319 3.7175767 -3.7931135 -0.40511912 6.536724 3.3459086 -2.0831285 2.3222404 0.8493327 -6.239696 3.5510457 -3.0411637 -0.49093658 0.44483665 -4.031306 1.6975298 -1.9706142 -1.776489 4.538917 -1.0425994 -3.2857919 -2.396194 0.0469366 2.0840464 0.95714194 -0.99922717 3.8965132 2.3883555 0.8931863 0.19808514 -0.84807676 -1.9418895 2.8638363 2.2963517 -3.6480918 -2.122876 -2.2699194 6.8760037 -3.1369166 -0.6838655 1.5213337 6.32963 0.7103561 2.0355525 2.1728234 -3.7283487 -0.88911873 -2.464468 -5.5414815 -5.1168947 -0.0765671 -0.32399777 0.6377112 -0.7706465 1.0181738 -0.5753011 3.5072696 -2.160873 0.93023473 -2.6261144 3.792911 0.28465158 2.085056 -1.347686 0.57197267 -0.8478881 -1.6174129 -2.6688824 6.6202292 4.12529 6.696662 2.4666152 -2.7564287 2.1097147 -0.030298315 -2.9599051 -1.3655963 2.1776419 -4.329044 5.964901 -1.7090325 -1.1359836 -7.293828 -0.49304718 0.17915118 0.9853541 1.0940088 -1.1997044 -0.09327825 -6.166999 0.23020709 -3.6520648 -3.5593016 -3.5767837 -2.0915904 3.7641108 0.8126756 0.6363338 -3.8813999 1.5233417 -0.2905577 -1.542997 -4.6110983 -3.5292401 -2.4816794 5.1798453 -3.7532759 3.249133 0.6452248 1.0362016 4.632034 0.961286 -0.5087623 -3.986711 -0.68712306 7.60828 -4.398784 2.0666516 3.8527625 -0.07566346 -0.53385913 5.0320077 1.1737673 -5.577374 0.5733279 5.4741507 3.657137 -2.8395312 -5.110571 -1.626421 4.6985087 -1.3055708 0.050928015 -1.1516395 3.8863115 9.023078 -3.7510457 -0.8513645 -0.4152044 -4.8506455 1.6121601 10.11986 -6.5723705 -11.754914 2.429309 -2.726613 0.14904997 1.7529527 -1.2135869 -0.11073494 -7.885947 -0.4577385 -0.36124793 -3.0384698 -2.0942097 5.543871 -2.085956 8.717067 2.636304 -1.600775 -3.5938618 -0.99271643 -1.7143323 5.580203 -1.195309 3.104365 -3.6470885 3.1991453 -1.8579648 -5.1077566 0.34419784 6.9705524 0.20208506 -4.810961 -1.9750304 2.5042136 0.74510074 -6.901747 3.631514 -1.9822834 -0.5664433 4.998507 -2.5259166 -0.39033777 -2.2343206 -5.998864 -2.6845968 3.461863 0.23603901 -1.7697021 -0.5014926 1.3040472 -9.388979 0.68878996 1.6728745 1.0104929 1.726587 0.7699179 -2.2771082 5.9729285 2.0743124 -0.5069583 8.194392 1.143656 2.0376344 4.366245 0.8117295 -2.085941 3.1682189 -0.9213533 -3.794168 1.8184445 -7.891981 -4.615626 -3.37957 -5.8848333 0.46910822 6.7746487 -2.9948404 1.9322788 -3.8093987 2.0011282 8.454029 3.558802 -1.5460718 -3.6122868 -1.3336025 -3.6168299 -0.8786288 1.5555754 -1.7081096 -1.2242507 -5.421558 -4.6388035 0.5242316 -1.4102768 -3.4384522 3.6260715 -0.87579405 -4.2630496 1.776331 0.6451675 5.658606 4.138765 -1.8151724 -2.99652 0.12114202 4.4031887 -3.4408433 0.87874436 -6.14231 -1.9130497 -2.8586822 -6.6317573 3.62022 -6.0140023 -1.3458254 -2.0160036 0.24972668 -0.2258829 4.8442464 3.2124026 -1.5480051 1.4396224 7.8478656 9.04432 -2.70352 3.2718723 4.5986133 0.16971338 -1.688117 -6.944097 -7.5454416 -4.591559 6.903039 2.394798 -2.4312541 5.0746994 -0.6133144 4.5982914 0.21019298 0.06360416 1.8339152 5.364218 -1.924475 2.8456945 -3.0031354 1.9959439 0.62531286 -0.24412659 5.093404	Diphenylcyclopropenone is a cyclopropenone compound having phenyl substituents at the 2- and 3-positions. It has a role as a photosensitizing agent, a hapten and a drug allergen.
440864	-0.056963034 1.6509575 -0.48675716 -0.97886604 -1.2152789 -2.747096 -0.48281193 0.8227322 -1.119327 0.6188015 1.3207313 -2.797166 0.51354945 -0.022354558 -0.57024753 -0.54401314 0.02770266 -0.55285525 -3.4765503 1.4866328 -2.0923827 -2.6119475 -0.02326539 -2.4333234 -1.2639818 0.21980424 0.79705435 1.3365623 -1.2047005 -1.7769243 0.113521084 -1.8003192 -0.40417808 2.0529737 1.5210903 1.7724321 -0.63417804 1.6851863 0.12196274 2.3205342 -1.2135769 -0.025533374 -0.33228025 -0.66450554 -1.9516344 0.24116912 -0.16379258 0.7663229 -0.49558592 2.4135232 1.6434723 1.0307794 0.45248735 1.7707793 1.0516877 0.43196505 0.4668863 0.69093835 -0.31485116 -0.9302912 -0.4217607 -2.4800422 1.4911921 2.8865056 -0.68342173 0.78909624 1.774471 0.27175397 -0.076622404 0.41058794 0.54866713 1.3280191 -1.7189437 -0.177506 -0.6888045 -0.56136703 -1.1501151 0.7867233 0.4316697 0.9494253 -1.4587102 -0.69425 -0.18439774 1.5272124 1.139442 -1.9236054 -0.20509353 0.8468885 2.605713 -0.038079128 0.42057973 -0.2323217 -0.22602578 0.84127593 0.25233772 1.5885396 0.19888277 0.15974902 -1.233504 -0.03949509 1.0587511 -0.13573831 -1.7332317 -1.6461426 -0.24193767 -0.2597696 -1.5908077 1.3838339 -0.6564206 0.8560247 -0.92333984 -1.5620018 -1.6060725 -0.31532726 0.103901744 -0.321679 0.043746248 2.0834541 1.1886314 1.8786938 1.0119047 0.73529106 -1.7123721 -0.6101834 0.78604364 -1.3265843 2.2490754 2.7479525 -0.60256296 0.23237145 2.4946108 0.6965033 -2.4826877 1.6085061 2.5107179 0.15506685 -0.19044662 0.057594195 4.0641904 0.17189696 -1.2015476 0.076455325 -0.9010315 1.5497944 3.0254896 -3.591427 -0.8993878 0.96831316 -0.54554296 0.9470027 -0.3658988 -0.45554549 -3.05433 0.79577315 0.6782737 0.17146449 2.6209733 1.6607611 2.2349472 -0.5494048 -2.520262 0.4780576 -0.6646103 -1.5598027 0.5717556 -0.7585008 3.5616477 1.2579714 -1.7010647 0.3354441 -0.035327792 3.0207884 0.74537957 0.37309813 -1.1245564 -0.090859726 3.7873635 3.031402 -2.1412761 -3.2711275 0.80291665 -0.84450954 -3.0106225 1.0618839 2.0819123 0.51153517 -1.4833316 0.039989024 1.3248675 1.4334687 1.5341538 2.5108473 0.7305448 -0.9630504 0.50627935 0.2718561 1.408303 0.92222655 0.067007266 -0.5631738 -0.7950647 0.20794931 0.7896969 1.2250011 -0.2984665 -0.39804807 0.6171876 0.20074335 1.3277283 1.4040879 1.0473837 -0.23619974 0.53722215 -0.19340493 1.3624057 0.57590884 -2.064722 -1.3518008 1.5185857 -0.7537982 -0.93847585 1.0859559 -1.2836047 1.9666632 -3.35019 0.22862998 -1.4885945 1.7395947 -1.3803174 1.3088835 0.6280311 1.1954216 -0.74321383 -0.8139461 1.135586 -0.1419513 1.1652671 -0.21631342 -1.5943282 -0.890841 -0.68329465 0.6447324 0.8947473 0.18209687 1.2980201 -0.7536204 -0.3206802 -0.77774835 -1.747119 0.23932129 1.8427094 0.86696506 -1.0067441 1.1365027 -0.5773514 -0.7832121 1.266846 -0.770852 -0.21585098 0.29423416 0.5040262 -1.3833337 -0.65096337 -0.952656 0.18837088 0.5622595 1.6196556 -0.3217001 2.0968 -1.1818022 0.76846755 -0.70895475 -0.19507405 0.6688449 1.7560712 0.8634901 -0.80867535 -0.6357056 0.50185764 -0.5421371 -1.6319171 0.48197517 0.50103235 1.3460345 2.5894322 -0.1148808 0.26318318 -0.23467529 1.564069 0.6676369 2.6688807 -0.75999385 2.1183786 -2.0618186 -0.7591346 -2.398681 -0.35979426 -0.4200834 1.3282509 1.0558702	(S)-2-hydroxybutyric acid is an optically active form of 2-hydroxybutyric acid having (S)-configuration. It is a 2-hydroxybutyric acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-2-hydroxybutyrate. It is an enantiomer of a (R)-2-hydroxybutyric acid.
122606041	2.5142946 6.7934585 -2.0398083 -7.074489 -4.8267636 -6.777631 -9.181018 3.9272358 -3.3626313 6.450635 15.526686 -11.599491 6.729301 12.822084 6.518804 -7.5228524 5.917383 -2.2323823 -13.760392 2.8106086 -3.4044752 -7.6925583 -2.23792 -11.755435 -6.0135474 -1.609504 3.0491986 18.213333 -5.5132823 -8.727977 -1.7619666 -1.012198 4.2302866 5.1584373 7.5586267 9.044446 0.40514734 5.6546097 3.4580696 1.690057 2.4696436 1.0806417 -0.20459448 -10.164813 -0.3226441 1.2776004 6.8876233 -5.138588 -0.24705887 2.0868387 11.915822 -3.1410775 3.515728 10.776837 1.0294785 -0.9880891 -1.8926151 -5.3738494 -3.4211035 -3.7396061 2.729217 -2.5560548 -1.5547224 7.2719874 -2.765603 4.703239 3.3839521 3.9082978 3.7877498 -2.444377 5.478592 0.15040053 -9.230664 0.28135112 -5.0283747 -6.288801 -10.156199 10.776125 12.515234 5.660184 -3.4785438 -7.0181255 -1.4616115 5.1840944 3.1973987 -4.190829 -3.961321 -4.422455 10.216065 -2.9281218 -3.910371 -2.267284 6.161674 2.5868945 -1.9233565 1.3152537 6.8159976 -1.7162244 -2.9750109 -0.054949164 1.9097722 -7.5531707 -7.0729403 -4.5087547 -2.067115 4.5183573 0.9502088 -7.82723 7.305869 1.9403993 -6.645682 1.1173638 -12.096049 -5.316368 2.1038811 -5.6385427 -2.0325513 4.112926 4.1915364 11.515675 7.98418 -0.07116522 1.3453538 -4.745097 9.589531 -14.94039 11.215112 6.5761786 -3.157364 6.0803432 4.0532513 -2.3811007 -13.010725 5.4931097 8.525844 2.2215393 -2.2697902 -4.41974 13.962875 11.828275 -2.4829624 -0.7585975 -4.584492 8.933322 12.318664 -18.447813 -3.5400224 7.406774 -6.963688 -1.2721635 0.99218976 -4.0073752 -16.860325 5.0058136 2.534417 -2.6606302 3.482817 6.55634 9.127639 -9.562041 -10.47754 4.270131 -2.5344563 -7.6109767 9.533219 -0.8812808 8.33545 14.576783 -10.093068 -2.827335 3.2532399 10.373538 4.5142527 1.7345451 -1.5369091 -4.0638585 13.448385 6.266505 -6.645064 -1.6964201 5.5774164 -1.7442875 -12.790928 -3.8879418 2.30602 1.2790778 -13.429704 4.8591213 -0.03626004 -0.6773145 8.028456 6.8450365 3.2087646 -3.6588902 -2.1574605 -0.193737 8.039231 -4.668272 1.9312625 1.7437571 -2.328168 -4.0189404 2.308833 7.410965 -2.8146667 -1.9275717 3.5925138 -4.9240913 8.784155 2.873038 -5.74002 8.448889 5.0053716 -1.0126804 6.506688 -2.3978662 0.36244708 1.528557 2.3383877 -1.8232185 1.9407649 -1.7955477 -11.6169815 -0.794951 -9.824175 3.7063804 11.316638 -1.9017835 2.2056892 -4.0330215 3.091665 13.599497 0.22746138 -7.100476 0.927295 -1.06128 -5.549181 -2.121396 -2.588419 -4.4062963 1.2981055 -2.207471 -3.3650155 -1.7398363 -0.47707078 1.0238439 5.5874295 1.4145634 -8.74411 4.890989 1.2852488 4.6687856 6.664666 -2.1008396 -5.088026 -3.8807797 7.536634 -5.5467405 -0.8372883 -10.838873 -0.2313666 -9.780069 -6.0859323 4.638435 -7.0389085 5.341554 1.455492 3.4098501 4.290125 3.000634 0.57901 -3.623399 8.009211 10.019855 7.0761123 -2.1141467 5.012235 8.55841 4.535121 -0.63590384 -16.877956 1.0996395 -9.040575 5.5701966 6.4038105 -3.270506 2.4069223 0.7811367 7.331517 3.6776385 9.152435 5.302219 7.148188 -3.2629225 3.4053712 -7.838857 1.8149143 2.4125025 2.5620954 5.610045	Deoxyspectinabilin is a member of the class of 4-pyranones that is 2-methoxy-3,5-dimethylpyran-4-one which is substituted at position 6 by a [(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraen-1-yl] group. The immediate precursor of the Streptomyces spectabilis metabolite spectinabilin. It has a role as a bacterial metabolite. It is a member of 4-pyranones, a C-nitro compound, a polyketide and a ketene acetal.
79437	-3.4359694 1.866836 -3.9760668 0.13588744 -2.2294242 -2.6210032 -1.1226149 4.2383823 3.5895467 -2.0537498 1.9154462 -7.3444386 -1.0425037 11.806875 -1.4505701 -3.491997 4.2963643 1.4307147 -6.9897456 3.7801917 -4.0469575 0.3993665 -2.3135924 -0.7587879 -2.0195827 -3.5790043 0.5836349 3.2080708 -1.4639724 -4.343757 0.2724128 -1.585079 2.92713 4.7693796 3.2725441 2.4661748 3.1386585 -1.5834633 -1.6637335 -0.8458111 2.5336912 2.0513158 -1.6349767 -3.3584218 -4.8423705 1.7952964 3.6469808 -0.7914294 4.1607604 -2.2180338 3.7515981 -1.7477777 -0.44700003 2.8387256 -3.6873999 -3.0625358 -0.09281975 -5.384786 -5.961103 -3.2373664 0.46241328 1.57909 0.23800014 1.4310398 -2.7613504 1.0611502 -0.04888849 5.9519134 -0.67798114 1.191312 0.6193504 -1.510897 -2.6292062 -1.2246876 -1.3982853 -2.78192 -2.549343 3.7503746 5.818912 5.2196097 -0.19059576 -4.4807262 -0.40264672 4.949291 -1.8469769 -0.019042455 2.8045876 0.7779649 4.333869 -5.9884524 -2.9807117 -1.4688085 2.7720983 -0.43715674 -3.0003388 5.0187745 0.39638975 -0.26675186 -0.83982426 1.4669015 -1.6893865 -1.9478446 -5.2228885 1.6877884 1.9949934 0.12116269 4.6130285 -0.5120366 -4.050393 3.6178942 -1.6 -1.4343494 -2.0022514 -4.0931296 5.805472 -2.1307714 1.585734 0.90482044 4.081727 3.5920134 1.7487582 -2.0934248 -4.73908 0.4557132 2.6145911 -2.0681844 6.9039907 3.2974281 0.7307349 4.524538 4.1230717 0.38597298 -6.951799 2.7820182 8.915701 0.32053047 4.2824807 0.6936899 3.2468874 7.264826 0.9481701 -2.1665463 1.1069326 3.5961547 7.1952796 1.4265989 -3.0433047 5.4632607 -2.3776848 -2.649024 4.8936367 -1.6255455 -11.449008 -0.0122915795 -2.7412784 -3.6723576 3.0238137 2.0581906 1.951554 -3.6708012 -1.8576239 1.1030864 -9.613821 -1.5132445 1.9844944 -7.3532114 7.964803 3.3025548 -4.090267 -3.2573647 0.024761923 1.5143414 6.979315 -0.58060974 1.741509 -2.5156069 2.4620235 2.8318827 -0.5390584 3.2170062 3.4392457 -1.5594345 -0.98591036 -1.442096 3.721582 -5.694454 -2.7378714 5.2154427 0.6112077 -0.17541125 7.327165 0.43143559 0.6423657 -1.8720249 -0.91156405 1.3861154 -0.78871953 -3.004524 -1.7699589 1.921826 4.25506 -3.9633849 -0.29386324 -0.109586224 1.1210393 5.0706553 3.6397803 -4.6189303 4.766844 0.71017915 1.9629464 3.0552318 1.9082025 7.2062736 1.8381094 2.2762306 1.5678874 3.246916 -5.3284307 -0.9254463 0.57374036 -9.497843 -3.3974626 -3.3150191 -3.704492 -0.83777523 1.9738344 -5.290491 -1.1855963 -4.3318896 -0.06436533 3.0297382 -0.6344999 0.17864919 -1.0683458 -1.6626548 0.3540248 -0.38014397 1.3570821 0.9671838 0.4744668 -8.2576275 -5.761299 -0.74738276 1.6532631 -0.28642544 3.8987164 1.5713509 -2.9928272 0.012260973 5.6727877 3.071466 3.3216143 1.0766798 -4.3435216 1.0993063 2.6421914 -2.7363594 0.9582242 -3.212052 0.86589503 -3.0690887 -6.2688794 2.436324 -4.5183463 1.1447546 -1.0382022 2.0984707 1.1362201 1.8277622 5.074105 -3.6186254 0.0346393 5.291893 4.715428 -0.5082805 2.2354407 1.7448624 -2.6548243 -3.9088624 -5.657729 0.25592855 -4.7705474 3.4948905 1.9630702 -0.7844784 -1.3974538 0.6956973 0.9737028 0.39619595 0.46430594 -1.7667526 7.7928805 -5.0443473 -0.171265 -3.8817208 -1.2698065 2.5156152 1.1566154 0.4169597	1,3,7-trimethyluric acid is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8, and the nitrogens at positions 1, 3, and 7 are substituted by methyl groups. It is a metabolite of caffeine. It has a role as a human xenobiotic metabolite, a human blood serum metabolite and a mouse metabolite. It is a conjugate acid of a 1,3,7-trimethylurate.
79591	-0.35289803 2.8839912 0.053035967 -3.324496 1.6553168 -2.6677823 -3.0923965 2.804399 -4.1575685 2.1248624 2.8205316 -2.255262 1.2165877 0.54742146 1.478794 -2.8865173 1.0239242 0.2073968 -3.7564123 2.1099622 -3.7425885 -1.9440498 -0.36756203 -4.595545 0.5855346 0.7340393 0.9608983 2.4479105 -1.7098925 -3.9420266 -1.2021022 -2.1890767 0.60419023 1.9743152 -0.09730827 3.3262913 1.4985262 2.6547341 0.18476358 2.5143945 -2.5258791 0.27890986 1.4643762 -1.4093784 -3.1604714 -1.1866829 2.8220847 -1.0739977 -1.0393541 2.4757566 3.768762 1.0936978 2.359792 2.0990438 -0.54392755 -1.0899909 0.19943938 -2.6765816 -2.2828178 -0.2741986 0.07211231 -0.6483435 1.0744512 1.5824836 -0.04582395 1.6779659 -0.68400854 -0.41775388 -0.61046004 1.6978246 -0.9331236 1.4882979 -2.581167 1.1632373 -0.8936103 -0.59921074 -1.36043 1.4143835 1.2449253 2.94745 -0.04949811 -2.0601118 0.23848245 1.485476 -0.012140334 -1.0242236 0.83876514 -0.8587742 3.6305857 -0.7368546 -0.026532155 -1.2783962 0.11318242 1.8353474 0.6657284 0.6027723 -0.06409189 0.043204937 -2.8049455 -0.095280446 -0.93936676 -0.45393884 -2.1636245 -1.2493323 1.0254009 0.3485878 0.39967614 -2.520253 0.5515916 2.074314 -2.5050461 -2.569541 -4.025306 -1.235105 2.1808972 -1.7992578 2.6642995 1.8988698 -0.2358864 2.941204 1.2608259 -0.8124252 -2.4359837 -0.431509 4.2263713 -4.243708 2.682087 3.584109 1.4430118 1.6382864 4.699631 0.18202707 -3.5050473 3.0031962 2.3166602 0.7318278 -1.548481 -2.1943114 2.8337495 1.8152387 -1.0465375 -0.010899618 -0.2720753 2.8125584 5.4633603 -4.6579776 -0.3526746 1.4703817 -3.791641 1.5497272 4.6388574 -3.0912771 -5.1247587 1.1743228 -1.6793839 -0.3951809 2.2749805 0.73637277 2.7861762 -4.409191 -3.0947595 -0.577388 -2.8810322 -2.3482811 3.1615427 -1.4981827 5.491359 2.4317737 -2.830535 -0.8731671 -0.257481 0.47214496 3.1327605 0.80106956 1.4786336 -2.2191212 3.8721905 1.3377466 -4.80452 -2.8215063 5.2129483 0.29406103 -2.7676342 0.89557153 3.042187 1.4822409 -3.4623678 1.4185604 -1.4939933 0.89112765 3.8546042 0.17250554 -0.29726365 -1.8727502 -2.2430766 -1.0268588 1.5681202 1.5760192 0.3092625 -0.5831555 -1.1977141 -4.9490037 0.7856431 2.2061357 -1.2363182 -0.35571527 1.1953273 0.026335329 2.6639626 2.4552145 -0.68460375 2.9939704 1.9736493 -0.06814576 2.6986012 1.0039265 -3.8837667 0.0069063157 -0.029000081 -1.5515563 1.0455574 -1.695754 -3.3659172 -0.25726217 -4.715278 1.5248297 2.7904723 0.016122952 -1.3690437 -1.2741896 0.41140547 3.3400326 -0.60623074 -1.9065719 -0.48140344 0.68190646 -0.10789679 -0.38656178 0.66480136 0.024442434 0.8492434 -1.1644338 -0.49581283 0.031982865 -0.19227402 -1.9531907 1.8934675 -0.9506234 -2.8446364 1.8227727 2.4048982 3.0648947 1.4587189 -1.2755508 -2.367719 -0.6105138 3.598677 -1.7051973 -0.06783847 -3.9769738 -0.20172593 -2.231739 -3.6317103 0.8123147 -1.8646814 -0.9262138 -0.7490341 1.1143911 2.14661 1.8124225 0.19762503 -0.9128134 2.017971 4.0861745 4.773511 -2.9087708 0.39228395 2.3423555 0.13547504 -0.41803348 -3.5794203 -2.7282326 -1.7597954 3.3542144 3.162591 -0.44378307 3.1969392 -0.12854725 2.973435 -0.89866334 3.922413 0.24351943 3.0071187 -1.0535437 0.878327 -3.2376952 1.6024102 1.0218751 0.4677536 2.6991482	N-ethylphenylacetamide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of phenylacetic acid with the amino group of ethylamine. It has a role as a mammalian metabolite and a xenobiotic metabolite. It derives from a phenylacetic acid.
86289169	5.8240657 9.936639 2.7122786 -9.385192 -1.8442819 -7.2981334 -8.494239 2.7538338 -15.195982 10.433693 18.300076 -9.793305 6.147574 0.39459532 1.3027632 -5.9177856 4.998848 10.073491 -15.364477 2.0470595 -2.4446774 -1.7839812 1.1982524 -15.204782 -6.853856 10.243777 2.6046212 16.181719 -7.1685886 -8.233615 -0.04395499 -9.653716 -5.2122893 6.2987204 18.710835 10.575062 -2.1219237 16.527613 -1.0582706 10.376404 2.0475936 -16.392117 -2.6278265 -1.8572568 -13.045884 3.7964883 -1.457517 2.8236537 -4.5468907 6.7330766 13.403358 8.739348 11.581515 9.74662 4.8751493 -9.778152 -1.5089748 0.2224611 0.8403023 -5.7289557 0.0102841705 -15.020981 -2.2319982 18.48219 6.950944 1.3140824 1.8615186 -0.7917381 7.04487 -14.749064 5.4991136 -4.401369 -5.4911695 3.3265135 -2.217636 4.7314625 -2.9715889 11.70309 5.4762487 2.8454938 -6.5208044 0.24810374 3.7549243 15.650296 3.7022326 -0.40568718 -1.5403864 0.4373077 15.475113 -12.653848 3.6916485 7.0940924 12.320378 -4.8146176 -3.4252768 -2.0225997 -0.9460204 1.4134978 3.847057 8.403043 7.2167916 2.9187288 -7.99341 -1.1191816 -13.915286 9.614817 0.45463145 1.6290671 7.9691954 11.935213 -7.1421876 4.648418 -16.373985 -6.8332653 -0.6636009 2.96918 -9.90882 10.284764 10.362391 14.11401 22.25217 1.1268153 2.531133 0.9829408 13.222418 -28.05542 12.935736 19.913881 -5.4544654 14.989803 15.932109 -13.73569 -6.011731 3.6142755 11.503008 -6.2322264 7.523193 0.36046124 17.577702 4.3503127 -5.5744343 0.6619525 4.8009453 7.2934175 13.898281 -22.781027 -6.2251344 16.051062 -11.552373 -1.4521949 -0.19750488 -2.798625 -14.149596 2.9637082 -5.5617647 3.4149108 1.1148181 13.436155 21.500435 -3.567436 -15.800119 8.6660595 -3.2294586 -8.621224 15.032077 2.1737392 2.546609 16.382893 -5.015203 9.739708 0.8791146 10.598008 -1.5584813 5.149435 -0.1769928 2.7137432 17.85393 3.9838793 -12.086338 -10.247541 1.3083891 4.849647 -6.00127 0.034213565 11.474646 3.5450053 -5.9301515 -1.7514141 7.386261 12.381751 3.018497 17.050838 -0.4558702 -1.864098 2.2103932 8.205017 7.675994 7.7972875 9.576834 3.941528 -2.8696742 2.2069862 3.9689198 0.5851381 5.403023 -10.271582 1.5564475 -6.4826174 3.4049845 -3.7908225 -7.2008767 3.0956736 11.861883 -15.238239 5.6053543 -6.162403 -0.71950305 -10.454614 9.414897 -6.632264 -6.09955 14.029915 -9.671382 5.3924384 -26.374947 7.3535876 -11.4115 -3.6017091 -8.9346485 9.316445 6.0885878 2.4379506 -3.3344452 -8.28198 4.1475596 0.83181924 16.816286 -3.7973633 -10.969562 -6.389687 -3.177307 -3.5176394 3.1982443 -4.0008087 0.23198287 7.7634726 -1.5998464 0.49953225 -6.4415765 18.720436 13.324597 1.750801 -2.3958304 3.2404997 6.2320023 -7.953808 14.124388 -5.6367793 -14.392547 -9.720828 6.8673735 -7.5228763 -4.9705095 -6.808303 4.273133 2.3935454 8.47829 -8.330549 13.59294 -3.8336716 -9.534456 -3.6197696 0.96378577 4.6645126 -4.0751305 19.774506 -1.4441369 1.394371 12.324352 -8.333181 -10.741611 7.6057386 -6.2230926 1.2216777 11.715237 12.349262 2.7983518 -6.441284 10.023554 11.560379 8.696888 3.5742395 7.342356 -0.66672605 6.827952 -2.9067357 5.4683948 1.0645858 2.5678415 3.4261954	(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoate is a dotriacontahexaenoate that is the conjugate base of (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid.
439315	-1.509546 6.154122 0.9788879 -3.1458402 -3.5321236 -7.759377 -2.6849122 1.3698694 -1.1719517 0.5434333 3.7621877 -5.918371 -2.158306 2.057186 -0.36878753 0.64126325 -0.8564898 -1.4792185 -9.435017 3.8548071 -5.3484993 -5.4289317 -1.5021638 -4.511149 -2.5380893 2.3989422 1.7260907 2.630378 -1.6189795 -5.586888 0.9957075 -3.5804515 -1.059412 3.8746605 4.035447 4.1322384 -1.8505427 3.7098672 -2.542488 3.353371 -3.7288105 -0.27956295 -1.6199288 -1.5741082 -2.872849 1.5641048 -0.05433117 3.2087748 -2.2662728 5.296071 3.9210203 1.6306815 1.2115988 1.6652526 3.277484 0.8142439 2.0889964 3.5068974 -1.0335091 -2.0336401 -0.12469159 -5.1130505 4.310087 4.6746764 -1.971872 0.18412097 3.7759492 0.6348819 -2.1428697 0.882519 1.7444549 4.644876 -2.9017076 0.38077894 -3.1340666 -0.81926614 -3.2210891 1.3392977 0.7653451 3.0302005 -3.3847704 -3.3799853 0.23283425 2.1226668 2.25211 -4.663148 2.35037 3.4671507 5.6697574 0.6368016 -0.50611264 -3.7179742 -0.42403477 1.8034083 1.9503633 4.104096 0.120585665 1.0815977 -3.1239898 0.5085867 3.5510437 0.08540704 -3.828948 -4.2752285 0.92146766 -3.2665064 -4.2393847 5.30516 -0.5310916 0.018122483 -1.316982 -3.8989654 -2.7125833 -1.0020914 2.4861765 -1.9201429 -2.6460176 3.0004709 2.369724 3.3156078 1.4243894 2.6279273 -5.478348 -0.4357654 0.9175477 -1.7152785 4.047689 6.662818 -3.1694436 0.5970745 2.5051644 3.2030778 -4.1771626 2.2959948 5.8101883 -1.4390328 -1.6420467 -0.78845316 8.423934 -0.20263 -2.9974766 -0.5536887 0.18450558 3.4785273 6.787882 -6.6460285 -1.2261478 2.5301936 -0.93079925 1.0979128 0.9496949 -0.22317825 -6.622213 1.8067764 2.1021886 1.8519067 4.7841315 3.590162 4.677011 -1.4993522 -3.8586166 0.13703904 -1.0626209 -2.82991 1.2818323 -0.042271316 7.655491 -0.5960968 -0.9202809 2.4792116 -0.23686786 4.8086457 2.3432555 -1.9841315 -2.9901853 1.2448597 7.8757334 6.6162333 -3.3595629 -5.965687 -1.5741911 -2.0341334 -6.0185776 2.4094465 2.264713 0.25172046 0.0089863315 -0.43375468 3.5952468 2.3814225 3.0057025 4.1930127 1.5416209 -1.5938684 1.2517164 2.1684985 2.3267717 1.6111364 -0.33091816 -1.8726178 -0.6804302 2.317068 2.43744 1.7883904 3.0771542 -0.71273077 -0.89702106 0.008841202 2.6031358 0.7967165 4.637029 -0.88256264 -0.55295455 1.7030742 -0.17092451 2.4922895 -3.0856874 0.3506095 4.3309126 -2.2939813 -1.4717784 1.0406654 0.078646034 3.5221925 -5.059122 -0.6968249 -2.6592166 3.2861996 -3.4240842 3.7296605 0.87696576 2.580449 -1.6503532 0.5031417 2.618344 -3.7309504 1.3159919 0.29475248 -4.0527186 -2.6467564 -0.7040604 -0.43837345 1.2512273 -0.92940116 5.718914 0.43497822 -2.638371 -1.3517848 -1.7309954 1.8692372 4.2799244 2.2963498 -0.67393047 4.2080927 0.088676035 -1.6013948 2.0961018 -2.108343 -0.8998137 2.856977 1.6330879 -3.0987484 -0.16535096 -0.9281144 -0.19480616 1.2468126 3.2764037 -0.048944376 4.145572 -3.984467 2.1590316 -0.75971115 -3.607094 0.38709256 6.3566546 5.5164013 -1.4899508 -3.411694 0.18871212 0.34836537 -1.159934 0.73508215 1.3087533 1.6848967 6.935704 -1.2816114 -2.0533226 1.1765896 4.5861096 2.2840047 3.3033087 -1.8536892 6.0956535 -6.418742 -1.7035449 -5.77369 -2.961163 0.26512462 3.9703226 2.3588781	D-altronic acid is the D-enantiomer of altronic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-altronate.
7152	-1.3293536 1.5086043 0.23367584 -1.7577765 -0.5559359 -3.266401 0.5007496 2.124856 -2.118908 2.7761588 0.39420882 -3.4762902 -0.653484 -1.6253443 0.11767259 -2.34217 1.9483008 -1.0272068 -4.593671 2.7529893 -1.9804745 -2.9235487 -1.5925535 -5.6028867 -0.2516756 3.045539 0.74510247 3.006034 -0.9708625 -5.11191 -1.1043675 -0.47358125 -0.5723008 3.861279 1.655292 2.9167948 -1.7646126 7.384598 0.5863273 3.439561 -3.3895152 -0.6895405 -1.2618053 -1.7317437 -2.8894782 2.7293224 0.3823722 -0.18345958 -0.9363791 3.104762 1.6806371 -0.24265715 1.2478888 3.1884258 1.9556504 -0.2546113 1.8101132 -0.091943406 -0.18991739 -1.9704456 -0.7538384 -2.3784275 2.4996645 3.7527876 -1.5804232 0.5369746 1.6501943 -0.17630684 0.517957 -0.044300765 1.6302677 0.67551523 -3.3526604 1.8074449 -1.9262052 -1.6504143 -0.49283227 1.6911342 2.5955987 1.007968 -1.636879 -2.643419 -1.9636028 1.4200212 2.3260229 -1.335891 0.33633816 4.29241 2.7071095 -0.48255962 -0.73765963 1.6844549 0.23900281 1.1203485 -0.9552343 0.48149103 -0.10862097 -1.7535744 1.4164104 0.5811948 1.1030791 -1.308624 -3.2376223 -1.6061487 -2.7196066 0.65628344 -0.74270236 0.8755469 -0.124912925 3.1705577 -2.855785 0.8288064 -4.0594244 -2.2999036 0.94852006 -1.1593753 -0.07243109 3.9378896 -1.3114969 4.1752167 2.6061327 1.1980478 -2.9050782 -1.3217381 0.65402925 -4.0854583 4.130083 3.3579295 -1.9017463 2.529288 4.1928406 -1.6948926 -4.234402 3.0657525 4.690584 1.5828273 0.17055096 -0.01767014 8.700861 0.9922353 -4.1776867 0.4186055 -0.035987705 1.6503398 3.79223 -5.4726677 -1.8786197 3.3177328 -1.9270035 2.067779 2.2728136 -1.8136103 -3.8615851 1.0674654 -1.2986367 1.1001574 5.2969375 2.4812143 5.5753183 -0.64849234 -6.017532 -0.18126026 -2.8940477 -2.0393655 1.1871846 -2.0146375 6.3631153 3.879591 -2.285679 2.8817873 1.9677453 0.94734156 3.4388485 1.3607504 -0.13584661 -0.8797999 6.951702 4.2846317 -5.428641 -2.2113435 1.490541 -2.1408477 -5.154314 1.2753594 2.4487858 1.4626036 -2.3529513 2.50945 0.30761293 0.9776597 4.28388 3.0844564 0.40266055 1.3947222 -0.57265544 1.317569 3.1537611 2.1749704 1.113698 -0.13308933 -3.1294394 -1.1345246 0.74000657 3.4228473 0.34932056 -2.4777873 1.9336288 1.3692739 -0.60634565 2.5082514 -0.007832468 2.8933644 1.979464 -2.5733871 3.9349036 -1.1270736 -3.8024073 -0.2848881 3.613903 -0.58959913 -1.6891104 1.992299 -2.7580898 4.401839 -4.5976677 -0.98591393 -0.09479985 3.4446957 -0.39410457 -0.8075783 2.0030015 1.1970894 -3.4735138 -1.5075846 0.3320365 2.3756232 1.8875391 0.17743836 -2.8067603 0.4317116 1.0867076 0.6481848 -1.6183401 0.62846744 1.1255318 -3.0153184 1.0441177 0.09343059 -2.8610504 0.25799164 5.1094427 -0.5028995 -0.08928099 1.4705673 -0.53477114 -2.0534887 3.4329474 -2.464672 -0.56011015 -2.0280166 1.7267901 -4.083195 1.1763871 -0.15045637 1.057731 1.9473429 3.4457521 -1.6030971 2.3736842 -1.4109915 -1.6758863 1.4705274 4.230239 2.4275599 4.730011 2.3099668 -3.5063548 -2.02636 -1.0245782 -1.672394 -3.6157436 -0.45936805 1.4168693 -2.3840265 1.8837712 -1.1508276 2.4384952 -0.48732367 2.477482 -0.14636892 3.4362545 -1.8077667 3.3273222 -1.2029226 0.7444312 -4.889812 1.2909344 1.1013451 5.804494 2.7805629	N-(2-hydroxyethyl)iminodiacetic acid is an amino dicarboxylic acid that is glycine in which both hydrogens attached to the nitrogen is substituted by a carboxymethyl group and a 2-hydroxyethyl group. It has a role as a chelator. It is an amino dicarboxylic acid and a glycine derivative. It derives from an iminodiacetic acid, a propionic acid and an ethanolamine.
24779046	7.682269 12.260492 5.2041464 -14.3307085 6.865336 -12.025375 -6.9568243 11.692469 -11.820977 9.348007 17.96801 -16.623022 5.2190537 -1.5431414 -1.756144 -10.498042 -1.4980907 13.423024 -24.67379 0.33669272 -9.988065 -8.876449 0.014387101 -24.887209 -9.992066 16.290659 -0.3510371 22.45062 -13.554279 -14.75373 0.9975853 -12.107128 -4.765438 11.547593 19.42491 14.273755 -8.922944 32.473984 -3.4304628 14.353087 -5.47367 -18.660162 -4.501227 -7.807247 -23.974678 2.1339753 -1.2241693 5.0433874 -2.2227333 10.041565 19.414726 6.6137 15.58203 9.935512 13.211822 -17.698929 1.9808717 -3.2109673 -1.9132988 -9.348643 -2.4033868 -23.881208 3.162555 27.628439 11.531986 3.4409971 0.69923294 -4.459768 11.69098 -8.622073 0.29616892 -2.0004404 -12.231695 13.445342 -3.2875159 4.3272266 -8.384971 14.470544 4.9439325 6.6232986 -13.485408 -2.5251882 0.71955806 15.484907 3.5034049 -0.5379757 9.277302 8.137235 28.001411 -13.9441185 3.186718 12.757663 16.050323 -4.5767393 -2.978272 -0.9265574 8.051951 -1.0435351 13.547987 15.761202 12.997914 10.179454 -9.865371 -1.3970662 -23.669428 10.250787 4.0805645 -2.5437145 10.443857 23.453505 -12.797974 8.830625 -22.118773 -4.41844 5.7669206 5.900033 -6.8907266 8.916063 13.957198 19.280182 29.19588 5.188455 -13.580292 -0.14775808 11.459326 -41.713886 21.466867 28.852495 1.9036946 19.807158 25.137373 -16.996136 -10.551089 10.142534 17.457056 -3.4563484 11.484482 6.134169 30.976704 2.9708195 -14.29354 3.0418313 0.9720087 9.905695 27.00438 -34.452827 -7.8639517 27.255306 -20.268236 2.12816 7.88339 0.2881425 -20.564985 4.8779573 -11.757368 10.24501 10.682979 25.313873 35.76402 -3.6133676 -22.911415 9.312567 -14.0988245 -16.615005 20.005613 0.30804795 12.179088 23.557228 -11.969221 17.500343 13.2702465 22.523613 -2.1193106 4.4672585 -4.8042665 -1.3579731 34.96755 10.33877 -23.84917 -26.303513 2.8392751 5.1347632 -11.483114 -2.325065 16.432749 9.633472 -7.5469933 2.7292836 10.176589 18.107347 7.945486 31.568787 -3.9669323 -3.149044 -0.25387254 2.861384 4.455628 15.123153 9.851107 4.888961 -16.133648 -2.3272648 7.7019286 6.653077 7.8818984 -12.967777 2.0251136 -1.4614009 3.1452706 3.4184031 -11.6053505 -2.0155613 10.560678 -20.136124 -1.2889915 -1.4551342 -11.056848 -2.6724777 23.150282 -7.3445406 -8.393399 15.238709 -13.492799 9.123678 -39.749535 3.0370195 -13.632521 -0.6876195 -11.375067 14.345465 5.922107 7.664543 -11.018381 -13.587804 5.011236 1.9691321 27.599459 -1.9711437 -13.178758 -1.0165764 -2.2986317 -4.3069153 8.126526 -8.009013 7.492331 7.4610314 3.3667514 -3.2098532 -6.8578486 18.756573 12.270854 1.2959617 -0.5757625 2.3707266 4.5264664 -5.9653034 14.002217 -16.439302 -15.46752 -11.073939 7.2850738 -12.779216 -1.9680063 -12.182145 17.012634 -0.28488135 2.9949389 -13.90741 17.147503 -7.841809 -12.722209 -6.2716546 6.580351 4.690855 4.504651 27.72611 -7.7361403 -11.322924 16.556484 -9.984164 -8.948559 -2.1660628 -10.379579 -3.4164577 18.896324 10.378153 6.590792 -6.76517 13.0975685 11.115083 19.492008 7.290629 13.894663 -3.249334 12.459449 -14.9336605 6.5724974 3.68476 8.66874 12.217692	1-eicosanoyl-2-[(11Z,14Z)-eicosadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:2 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z,14Z)-eicosadienoyl respectively. It derives from an icosanoic acid and an (11Z,14Z)-icosadienoic acid.
5460840	-1.2043828 4.269724 -2.474579 -1.9936844 -0.84475917 -4.19602 -2.8373575 2.4660885 -3.018234 1.4494157 2.9579365 -4.764492 1.6556726 2.6159046 1.4469479 -2.2457569 -0.20250547 0.42845398 -6.74103 3.7246532 -4.1760225 -2.2299004 -1.7095162 -3.814279 -0.94299895 0.9051089 -1.4455944 2.2744896 -1.7238387 -4.6118617 -1.2358979 -0.7586239 2.5378594 2.4262671 0.85379714 2.4724455 0.53586704 1.6590818 1.6476091 1.7145591 -2.2972932 0.4765808 1.195383 -2.2892365 -3.2512636 -1.2026502 3.3486834 -1.5847826 -2.3897889 1.843857 4.1406403 0.19595507 0.71571374 2.253559 -0.008931249 0.48476657 -1.3698033 -2.9082437 -2.4986851 -0.80241597 -1.3338751 -1.3975159 1.0571172 2.9864976 -2.9168792 3.1298363 0.30208158 1.2626562 -1.7164884 2.4726677 0.43557206 3.1645415 -2.2449503 -0.86096215 -1.5767293 -0.7073313 -1.8341695 3.4348762 2.1499524 5.774022 -0.7157809 -1.9430035 1.7106386 2.0249133 -0.1476931 -1.4656789 1.1961191 -0.7295265 4.1175194 -1.1272922 -0.8520679 -3.6344945 -0.72860307 0.5229003 0.1266397 1.400027 0.18972291 -0.98987657 -4.664677 0.061986014 -0.21705359 -1.1886234 -2.7771573 -2.209989 2.0708911 -0.7476231 0.9761468 -1.4429334 -0.47622627 0.6381725 -0.47620088 -2.819103 -3.3718574 -1.3018488 2.0527096 -1.0909076 3.2242715 0.9024652 1.9186051 3.7935333 -0.34236383 -0.37674806 -4.6728945 -0.19014607 3.765673 -3.1446931 3.6437404 4.190751 0.7057893 -0.75676674 5.519158 0.33903918 -4.3758626 0.99975306 5.003462 1.5491185 -1.7758846 -2.3695083 3.3614647 1.473902 -1.2027359 1.4716697 0.2315055 3.3198185 7.0910854 -5.014051 -2.548357 1.8230389 -3.2330709 1.7599236 5.716819 -3.686573 -7.416101 1.5256828 -1.3453065 0.8680269 3.8742452 1.8195055 0.3572547 -4.0778475 -0.90012443 0.1130148 -2.4082534 -1.7561282 2.333872 -3.8871646 7.986967 2.359057 -1.0724459 -0.9140087 -1.5186288 -0.73103446 3.216777 -0.38415152 1.5629673 -2.6598437 5.373061 0.5118027 -4.125732 -2.6584806 5.068175 -1.4391246 -4.5378594 -1.5122283 3.6722846 1.7790375 -5.3452315 2.2144074 0.4959867 0.64919865 5.858962 1.4903021 0.66843116 -3.2589018 -2.915618 -0.85975564 1.6563561 0.18020645 0.7828769 -1.6589667 -0.6484872 -5.5113964 1.1780151 1.4544742 0.56791574 0.6630327 1.3495882 -2.0850158 4.35257 2.1407704 0.61581296 5.408138 2.0444405 1.6572891 4.170111 1.244618 -3.270259 2.4735494 1.9742438 -0.8180308 0.97917736 -5.0446424 -3.3210318 0.1098638 -7.1742263 0.5482401 1.8201375 -1.7903824 -0.32189277 -0.13428317 1.170167 6.7937837 0.97586226 -2.7033887 0.0031583905 0.23505817 -0.44936714 0.38833404 1.2438657 -0.97601306 -0.08443384 -3.8085656 -2.6282768 0.9079547 -1.193158 -3.7276669 1.7784982 -1.2680851 -3.8464527 0.51976335 2.3998272 3.7320733 1.9477432 0.65928936 -2.107188 0.70370966 3.3469691 -3.5454473 0.5031188 -3.093771 -1.1249517 -2.602439 -3.521269 1.8871049 -2.4239109 -1.0833454 0.9543279 0.32224867 1.5833969 1.2215574 -0.99114865 0.20190953 1.0458583 5.099397 6.367523 -3.3134394 1.7181234 2.7209713 -0.66102237 -2.320563 -4.3136706 -4.732935 -1.821666 4.5557146 4.312292 -2.6912856 1.6268183 0.846228 2.953329 -0.42680475 3.111205 -0.1735509 3.6263433 -2.860724 0.78748274 -2.6676216 1.9701718 0.5940812 0.84791195 2.3543367	Tryptophanyl radical is an alpha-amino-acid radical derived from tryptophan. It derives from a tryptophan. It is a conjugate base of a tryptophanyl radical cation.
71768171	5.7079105 12.826098 3.7339458 -13.04796 -1.1063168 -10.678057 -9.608873 5.5884533 -14.439513 10.380438 18.865175 -11.55303 6.122432 -1.9079175 0.7126191 -6.7266674 4.314431 10.573851 -20.15522 1.345264 -5.443123 -4.833079 0.9231588 -19.388924 -8.033487 10.356114 3.7463667 18.666618 -9.853173 -11.15256 2.3622327 -10.252897 -5.286368 9.307095 19.52522 12.838359 -4.0983515 19.641085 -2.058597 11.394454 1.1800082 -15.94126 -2.9458282 -4.2394032 -16.273367 2.6825988 -2.582742 5.9355965 -3.914399 10.78232 15.040853 9.223532 12.839038 10.777765 7.9219923 -11.759076 0.59045744 1.3666599 0.6265447 -7.688984 -0.7920112 -18.777977 1.4048853 22.720161 6.801784 2.981928 3.0762079 -2.4044406 8.259816 -10.900974 4.1910195 -3.2194228 -10.258426 6.326939 -4.1743007 4.7929454 -6.786454 13.355466 6.174875 4.5938993 -11.653106 -0.23417324 3.2930634 17.900177 4.545359 -2.3928561 1.6361419 2.615043 22.00891 -13.519479 4.426105 7.7637453 12.679514 -3.2373335 -1.6085697 -1.0388894 1.5086488 1.0266784 6.734604 10.054489 9.520079 4.7641544 -9.780731 -2.6161091 -14.761807 8.821379 -0.6856299 2.3666558 7.3689537 15.316227 -9.659466 4.3806357 -19.23273 -6.6834507 0.34814042 0.9549304 -10.801343 12.599603 12.541026 17.811932 23.59859 4.0442324 -0.81896394 0.6826085 14.090446 -32.31223 16.731293 24.13411 -4.456511 16.913097 19.774284 -11.642485 -9.133375 7.799491 14.9430895 -7.282085 5.8174667 2.0135677 24.015947 4.8814883 -8.354753 0.3658526 3.6844068 9.2782345 18.68402 -29.911585 -7.7823963 19.054186 -16.195478 -0.88378584 0.9287712 -1.8402789 -16.476345 6.1030626 -6.2243457 3.867595 4.9647856 17.767645 27.895905 -4.9044747 -20.852507 8.0767145 -6.253286 -12.505907 16.22932 2.5757344 8.350503 17.986834 -9.03635 12.36101 4.5354824 17.06239 -2.085068 4.3670807 -3.3199646 1.4206569 25.536804 10.058741 -18.609478 -18.126755 1.0231725 4.3739734 -9.577565 2.3875575 13.503569 6.989498 -5.6962895 -1.2668252 9.537597 14.578612 3.8234634 21.98986 -0.74395466 -3.3796566 3.8971636 6.204211 8.067073 10.125519 10.7265625 4.3970485 -5.5851016 0.9235267 4.717159 3.0175498 5.395274 -10.655962 1.7270994 -4.305416 3.669304 -1.8779838 -7.559908 1.4403168 12.00214 -17.478931 3.544367 -2.4447334 -3.8429427 -9.077274 14.125632 -6.693024 -6.5504384 16.413528 -10.907938 8.259341 -31.324076 8.026497 -13.091766 -0.74007565 -10.881543 13.203975 5.2690134 3.3213463 -5.8817377 -10.185454 4.9540453 0.26252633 19.045475 -3.0326838 -13.566532 -6.4172063 -2.6735916 -3.105036 5.8566546 -5.7096214 3.6858597 8.314374 -0.75881505 -2.1361122 -8.083324 20.040148 13.8919325 1.2771846 -1.2332178 4.4330473 5.9554386 -9.428883 15.441563 -8.700307 -13.825243 -8.469573 7.4873667 -9.926749 -5.3363323 -8.739292 7.6558485 2.409553 7.5123253 -7.5760503 15.8842745 -6.538618 -9.133126 -6.2957745 0.37445587 5.0454516 -0.120396405 23.162796 -4.571448 -1.0614468 15.377134 -6.9392457 -12.03068 6.9964314 -5.694643 2.126118 16.583162 12.124437 2.5470042 -6.2496963 13.339451 13.302338 13.190432 4.010439 12.234524 -3.1122158 7.555119 -7.9934287 5.9712534 1.1808038 4.6039076 5.4170647	1-O-arachidonoyl-N-acetylsphingosine is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and arachidonoyl respectively. It derives from a N-acetylsphingosine and an arachidonic acid.
125128	-4.400099 11.461739 4.5023184 -3.3759098 -3.8749275 -26.78235 2.4836588 -0.7121466 13.4215975 6.1879644 2.226162 -7.1240277 -10.759769 4.931219 4.481501 -0.940421 7.7299533 -10.743713 -30.794867 15.751745 -8.385613 -24.71791 -15.985419 -8.152366 -9.748714 4.2030454 6.848529 10.017298 1.7125592 -10.992349 4.536575 -6.87953 2.4660425 13.375704 20.47165 3.5382032 -7.2105265 14.49335 1.6044914 1.6215732 -14.677902 8.318378 1.4615848 -0.089303255 -6.249388 0.07407333 -1.1941559 10.355162 -6.001062 26.215118 12.594497 -3.2677965 13.15209 5.2284303 18.412619 2.0775273 -2.420367 17.00535 -4.1352615 -4.1039724 9.705501 -11.212609 4.4099054 12.027092 -10.4740715 -0.32842505 10.240304 4.8187757 -0.30158186 -8.82525 1.8969436 6.783438 -17.322323 3.5673501 -0.35081226 -6.859232 -21.076328 13.801081 1.6701715 4.97017 -15.194669 -11.782379 -6.959423 5.635912 9.140216 -7.0616083 11.433353 4.551091 13.702844 -2.251574 -1.3785622 -1.1841338 -0.2881668 8.269245 -2.9077816 0.8155133 12.3703375 2.2452884 -3.688426 -5.929558 14.359794 -2.301598 -19.532055 -4.3167753 10.892308 2.3410661 -6.092966 3.4489305 1.5216156 9.64527 -10.440761 4.6072454 1.6134515 -1.7841194 20.028376 -12.68932 -6.2008348 9.355691 13.88191 11.069155 9.19082 4.8081493 -15.4419155 -5.459901 11.240904 -22.745186 20.808174 15.440242 -15.638178 11.888595 0.62603366 10.04891 -22.099947 21.790138 29.441088 2.2324011 4.100568 -3.7281144 27.77735 17.354235 -8.849413 -1.7136602 3.2937899 8.50938 28.28699 -16.203074 -10.092711 21.829592 -14.306559 1.7015821 6.8685513 7.2319536 -16.768686 6.518199 4.4429383 6.5170608 25.544666 14.704693 26.206545 -7.166344 -24.946728 -1.1558797 -13.438519 -1.9768242 5.5005875 -4.735781 35.929634 9.601387 -16.764273 1.2468171 9.787778 14.7861185 13.251568 -3.3445916 -5.563013 1.4877963 24.32365 22.010181 -6.262166 -4.0543184 -12.502044 -0.113326974 -15.656942 4.443002 3.296059 -1.6816319 1.4899876 -7.6771617 6.90589 0.38525704 12.181685 8.655896 5.637898 5.1966276 2.812039 10.251908 7.280019 3.1063461 4.3930006 1.7066177 -0.9435907 0.0077591967 7.9640307 16.782337 7.3724136 -1.7978607 1.0551438 -1.2778037 1.4638451 9.564296 6.621328 -2.722148 -8.505411 -2.741707 -3.4149106 11.18344 -5.7956767 -1.8505646 9.326351 -5.5307665 -0.7445674 2.185338 -4.1973543 15.227933 -10.550423 -10.609281 -12.185983 8.499218 1.4807414 9.443362 0.9402073 4.178836 1.1333148 0.45944813 0.12115318 0.055312857 11.810449 0.4158303 -19.929676 -11.88228 -1.8755966 -0.21131948 -1.8782091 -3.741835 12.001671 0.5147431 0.24088658 -7.85615 -5.996046 -1.6595362 8.261159 5.358246 -7.4959645 9.383132 6.4022827 9.061679 2.4841146 -17.075325 -7.02201 4.7324715 -8.076656 -9.687209 2.9055898 -1.2467626 2.4013255 -4.1816077 9.999537 7.1103396 15.233118 -6.141471 2.4360604 2.118529 -0.5331758 2.6364055 20.16646 18.827772 -4.158411 -8.97007 8.033554 8.485762 -1.9489801 -0.31767428 4.5986876 1.5652215 13.690329 -11.609238 -8.429249 -2.7435791 16.043425 3.4950182 11.28945 -12.999856 26.225914 -5.39509 2.7149642 -24.7325 -4.705706 -5.5381374 12.832899 8.026332	Alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine is an amino trisaccharide consisting of an N-acetyl-alpha-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide. It is a conjugate acid of an alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-).
169539	-2.285093 3.4943419 -2.1174622 -0.9730556 -0.43944204 -5.2304277 -2.4120882 1.0438559 1.0619856 1.2393659 2.2488081 -3.235156 -0.7757379 6.8545866 2.811454 0.07411836 3.8361654 0.37123448 -8.443262 2.9490473 -1.9356586 -4.6336994 -0.9946245 -2.5877392 -0.50654984 -0.06681194 -0.13646032 5.38685 0.035404343 -2.0487428 0.8588443 -1.7374485 2.0176024 3.063429 2.8042128 1.9082893 0.6554766 1.561228 -0.56510204 -1.1796157 -2.1136608 1.6856861 1.1523316 -3.0334377 -0.19070184 -3.4514062 3.2230747 -1.3181635 0.8993511 4.5704556 3.6469054 -0.07528943 3.288822 0.80250216 0.69182 1.1938081 -3.5979462 -1.0531425 -1.6604136 0.341003 -0.7146864 -0.8693937 -1.6543303 1.4681467 -1.3260417 0.25021797 1.3481524 3.5607553 -0.8405098 0.82042193 0.49383134 0.34259716 -2.0096843 1.1417611 0.095948726 -2.9878423 -4.9899144 5.9150033 3.8240001 4.5307436 -0.92531776 -1.8426925 1.0924674 0.3224385 0.21343099 -2.1380875 1.386531 -2.6598659 4.9967437 -2.1024964 -0.9533245 -2.192041 -0.63322467 0.62825346 -0.49828297 0.7709672 1.4285272 1.6775277 -2.0073142 -1.4841216 1.0713394 -4.123725 -5.1224174 -0.7336426 4.163172 1.101814 -0.85060847 -1.5635381 0.45336297 -0.17202403 -2.991523 -1.3984877 -0.58306634 -1.8005185 5.3305883 -3.388592 0.9774729 -0.39365363 2.1638687 3.7516758 2.261192 0.5427246 -3.7700272 -1.9523174 4.502967 -5.4866586 4.945969 2.8264186 -2.9346328 2.2407033 1.7201533 1.441744 -5.604358 1.9797107 7.274001 3.7551537 0.03780952 -1.6412327 2.8184073 5.510607 -2.0080023 -0.6725496 -0.8448549 2.3493557 6.05168 -2.8964446 -1.9783646 2.1877217 -5.3161607 0.54793555 5.31466 -2.0557332 -8.939045 2.5119343 -1.4550676 0.13453498 5.296349 0.22900856 0.87995815 -4.880043 -2.8159425 1.2633047 -1.7783477 -1.5302671 2.4525023 -0.7694305 8.8210945 3.2640004 -3.5216136 -3.5118487 0.08856659 2.023123 3.8402271 -0.6374153 -0.44437194 -1.9332763 2.0049043 1.6861992 -1.5505048 2.0151477 0.8921932 -0.97489023 -5.329045 -1.6758267 0.51092297 -1.9117976 -2.8066266 1.3709956 0.75274926 0.13019072 2.240849 0.597448 0.77915174 0.8176869 -2.5400991 -0.4423257 2.3223333 -1.6663493 0.16493759 0.6818923 0.703201 -5.3057933 1.2156951 4.035237 0.42719454 0.8226088 -0.9267767 -1.5456136 3.2490447 1.3415935 0.59236443 2.9267666 0.0083999 -1.9422193 0.15328464 1.5872201 -0.28509605 1.4313583 -0.093060695 -2.208903 1.1147089 -5.0614557 -2.305094 0.92896944 -3.055031 -2.1280298 1.1791742 -0.9281814 1.3512309 -1.8415598 2.3912663 3.9106493 2.9979284 -0.53948843 -2.3117664 -0.68441397 -0.040721975 -0.07730077 -1.4674251 -2.6879344 -1.7849073 -3.6798782 -4.16677 -0.031460635 1.5794356 -1.2195162 1.9545567 -0.6225155 -1.4790324 -1.3207425 2.7937984 4.674764 -0.2957529 2.2847636 -0.7023102 0.50088143 2.8697052 -4.04343 -0.6149117 -1.0138478 -2.0106559 -2.4207733 -2.7890003 0.74990517 -3.5875227 -0.46059117 0.9331059 0.62302876 1.3380921 2.6184943 2.0583787 -1.9639183 0.1955387 4.815166 5.3696985 -0.21515879 1.9018568 2.3068817 1.2609696 0.36968362 -6.589469 -3.7510657 -1.5553609 4.9228806 3.5099382 -3.431503 -0.5508144 -1.337678 5.806862 1.3088118 -0.32359552 -0.7388552 5.7552366 -1.1755111 1.0516578 -4.34379 2.7062204 -2.3298762 0.90755403 3.3288674	4-hydroxymellein is an isochromane that is mellein bearing a hydroxy group at position 4. It has a role as an antifungal agent, a fungal metabolite, a plant metabolite, an animal metabolite and an antimicrobial agent. It is a member of isochromanes, a member of phenols and a delta-lactone. It derives from a mellein.
23421199	1.6492398 5.98254 2.8181052 0.07898733 0.5377086 -11.34002 1.0665672 1.9870872 6.341937 2.9340975 1.6882195 -3.6545713 -4.553314 4.107818 1.8067629 -2.3010361 1.8978307 -2.93205 -12.089568 5.408076 -4.691329 -8.388707 -6.7188005 -2.5549982 -6.4077044 2.0890594 0.5006812 2.906209 -0.28638554 -3.648593 -0.54682934 -0.7022143 1.8549476 4.4173856 9.129431 0.7510494 -1.1366634 5.1418796 0.48124033 0.08504688 -7.119402 1.7909155 -1.2573965 -0.72696745 -2.8099704 2.0425172 1.6755552 1.5085051 -1.750074 6.7695785 6.096754 -1.9919038 5.489569 1.197907 8.341234 -0.74929684 -1.9278679 2.5579684 -3.6994972 -1.6158895 3.4857202 -4.1340837 0.8236179 3.3185437 -1.4375678 0.4673779 2.2251024 1.9848827 0.34159002 -4.352413 0.9612694 2.9463332 -5.204544 2.1068354 0.65129995 -2.0978699 -8.340606 4.8962755 -0.29049325 0.56372553 -2.8417637 -5.2372255 -2.8101912 -0.38845938 0.57732224 -0.4655752 6.62305 2.428329 3.7555676 -1.0860778 -1.0210366 -0.51482207 0.5143282 0.17130886 -2.0506568 -0.7094322 7.226251 0.8624514 1.3787161 -1.5426246 5.1526346 1.0963377 -6.936598 -0.6621461 2.5056832 0.39545792 0.6372003 0.34288776 2.9717774 2.6837652 -4.9281216 1.4786495 1.9197301 -0.658929 8.320172 -2.8327086 -2.0028987 -0.2006411 5.8939943 3.121939 6.6244726 0.11359231 -9.2255 -1.5344517 2.6286492 -9.192002 8.031635 5.3627415 -4.5736423 5.0033135 0.70004135 2.2885044 -5.739456 6.729323 11.078179 2.1897943 5.7347455 -1.559314 7.613521 6.0572677 -1.8611435 0.15824878 1.2102977 2.5112455 10.900669 -3.5164006 -2.7387085 8.866974 -5.792201 1.3818175 5.752034 2.1984327 -6.6768355 -0.5051554 0.26604554 3.8098273 8.868005 5.5343704 8.619434 -2.1803246 -7.604524 2.120967 -5.2318964 -1.0005417 2.7524116 -3.0341935 13.047254 2.9184148 -6.538268 -0.28254315 4.9315214 6.5004563 4.5025673 -1.9106381 -1.562192 0.17513168 6.892982 5.3301005 2.425936 0.12547992 -5.198152 1.5367671 -5.2054677 -1.3800756 0.17978966 -2.270334 2.837508 -4.1916695 1.5833151 -0.87410724 3.1577103 4.622528 1.4882419 2.804534 -1.3824633 3.4900858 1.6600447 0.21188672 -1.7512863 0.09752198 -2.405741 -1.6512988 3.8724284 6.6792502 3.3722851 1.0859488 -0.7817593 0.77924097 2.2971435 5.5286527 1.1836181 -1.0194918 -4.14296 -0.8684653 -3.4398878 2.8190992 -0.49818125 1.5216789 4.9226136 -2.4635289 -2.2047372 -2.5107105 -0.8738129 4.80213 -1.9247177 -6.580318 -3.6848166 -0.13425179 1.7913636 0.18039954 0.11819552 2.632686 1.2951598 1.9349144 -1.3974797 -0.5443392 6.7907915 -1.7834988 -4.4488964 -2.761202 -1.2174774 -1.2594242 -1.3121724 -1.2607112 6.082584 1.1283292 0.2934866 -2.2025855 0.24561298 -1.3094803 1.8228574 1.3337091 -2.3991652 2.2722611 3.1507206 5.027204 -0.62914073 -7.699863 -3.294273 1.4342307 -2.7883165 -1.6979444 1.8331087 -0.21261448 1.9009917 -2.0533512 2.7537866 1.0150206 3.66394 -0.63143206 0.6399808 2.1103442 2.5055227 -1.8892854 8.051616 7.5783095 0.71552765 -6.049035 2.758942 3.4999819 2.7828493 -3.6783211 -1.7298962 -0.8273955 4.5023427 -5.301002 -1.6352139 -3.521173 4.5471387 1.4775954 2.9324234 -1.9930553 7.365278 -1.27042 2.2005038 -5.6329503 -2.448256 -0.056313902 4.022423 3.2137706	D-glucopyranose 6-phosphate(2-) is an organophosphate oxoanion resulting from deprotonation of the phosphate OH groups of D-glucopyranose 6-phosphate; major species at pH 7.3. It has a role as a human metabolite. It derives from a D-glucopyranose. It is a conjugate base of a D-glucopyranose 6-phosphate.
136254570	-5.7210236 8.67027 -7.9801435 -1.7576666 -7.0649753 -15.039147 -7.0732865 -0.40587127 10.589115 8.942971 1.8429364 -9.261385 -5.8176994 25.653503 10.002866 1.6716272 12.183424 -4.049573 -29.345814 10.303904 -7.777685 -22.770592 -6.4754767 -3.6817634 -5.352454 2.8954687 -1.2495145 14.333877 -0.030121308 -11.682154 1.5710454 -4.294987 3.1880174 11.814019 17.036589 3.1220453 -3.3700705 9.186675 -4.252055 -1.601487 -6.482111 6.707738 3.6990573 -11.2044935 -0.28594252 -8.92078 4.883937 -1.3410313 2.133276 20.053404 13.007656 -7.2006803 12.85081 0.7778564 10.486194 5.060911 -9.63255 1.9135059 -5.14955 0.31569275 3.3374488 -5.2651434 -4.142496 8.875474 -7.271605 -1.55073 4.974942 17.086344 -3.3375773 -4.083577 1.039132 4.8088093 -14.413742 -2.1127825 0.5098926 -10.851456 -15.265673 16.810999 10.377801 14.444574 -6.3015275 -5.147462 3.5030386 6.497536 3.2981238 -4.5254645 7.6638145 -7.319104 16.63125 -10.092457 -5.338135 -1.501605 0.7098798 1.3140705 -3.9101467 5.728784 5.622231 8.24604 -2.7679453 -5.0768642 5.5079293 -14.650416 -17.087431 0.20984055 16.702652 1.9186841 0.23175214 -6.9079733 -1.693805 1.4162858 -10.327606 0.5493397 -2.7883527 -5.9980497 16.728113 -9.594038 4.314825 1.2030047 10.126049 10.059958 8.823429 -0.034206465 -11.091899 -5.175507 11.018549 -21.017601 22.08734 6.013194 -12.201394 11.917563 8.501883 5.3073916 -17.171795 7.204808 27.50577 8.539245 5.2321124 -0.7811092 14.71027 22.377922 -7.2706075 -1.9665593 -7.109736 3.346299 17.552994 -7.6820607 -8.69705 10.383785 -17.055563 1.1851485 10.106494 -2.8526237 -28.292488 6.849337 -3.8221626 -1.8433712 19.730164 5.3239017 8.295565 -13.952137 -10.793534 6.4874773 -6.6588264 -2.1335256 8.926968 -4.7093472 24.203524 10.947951 -12.976905 -5.8652334 5.4854045 12.464765 8.238427 1.4848853 -2.5744221 -4.67126 5.7328467 10.653723 -1.2086957 6.1570783 -3.405094 -0.19592792 -14.902755 -7.4440055 2.530237 -13.523621 -10.94225 6.730214 1.2580967 0.9840612 10.654501 7.5894985 2.2461681 3.546217 -0.91111684 -0.5995655 5.1135654 -3.2001781 0.7386511 2.5780933 3.415796 -11.6525135 4.956648 14.942197 0.6093264 3.9122376 -0.0056603774 -6.5214033 7.7332788 6.677555 3.8412094 8.949102 0.54244965 -1.6481216 -0.7310242 5.5333743 -1.149621 6.1803293 -0.6036964 -10.225277 0.48053762 -14.430117 -2.566644 4.6493325 -9.491292 -12.506176 -1.5449395 -3.0917177 4.581941 -7.518254 7.781571 10.792541 7.409304 -5.4538693 -3.8131294 -0.2528073 5.599822 -1.3143013 -5.7369905 -9.616864 -7.072524 -7.4782276 -9.741586 1.8183088 3.8453953 -3.783941 4.640455 -1.7533289 -2.414153 -11.657035 7.966789 7.674641 -3.9296937 10.383451 5.1101046 5.424717 7.229882 -12.333839 -0.9643465 0.13390587 -9.328082 -4.6508145 -12.158242 0.7731341 -10.330682 1.7025188 6.086329 -0.56737506 3.476742 4.518213 3.4724329 -4.3213716 -1.2295265 8.373803 10.513227 -0.067967 4.407821 3.953723 5.0351925 -0.72563714 -13.591229 -7.71929 -1.8579224 10.17182 9.976301 -13.569728 -6.156051 -1.5374913 12.482939 6.478636 -4.2006893 -5.949043 20.299183 -3.6803691 -1.9843843 -18.351852 5.84254 -6.4108243 0.6415932 9.200237	Proansamycin X is a 26-membered macrocylic polyketide incorporating a quinone ring as well as lactam and enone functionality. An intermediate in the biosynthesis of rifamycin. It has a role as a metabolite. It is a lactam, a macrocycle, a polyketide, an enone and a member of p-quinones.
124202395	-1.7796059 4.9197326 -2.0623715 -1.7757856 1.926358 -4.1687503 -7.5029593 2.1294034 -2.1198902 1.9314276 3.2174509 -3.4938033 0.88530177 3.360751 1.3742714 -2.481222 2.642982 0.7683604 -9.082332 3.1814873 -1.9413643 1.1445906 -2.9333372 -3.413516 -1.1414363 -0.8068529 -1.7116361 3.34988 -0.1517221 -5.714574 0.37681744 0.040209383 1.8336325 2.6845233 2.4262724 1.3650063 2.3068354 1.9386703 2.804259 -2.9082072 -2.5379417 1.0703787 0.5621586 -1.9903455 -4.1913347 -1.6846576 4.5041857 -2.3606253 -0.9922384 -0.38626766 5.979292 0.5750838 2.2992065 2.5171869 -2.931788 -1.0867796 -0.5054531 -3.821797 -4.1293583 -2.7709246 0.2949222 -0.093553916 1.0340216 1.56757 -1.6345288 2.6272943 -0.2515348 0.11283044 -2.625072 4.211425 -0.07742584 2.4588203 -3.5157068 -0.21079469 -3.9575331 1.2383842 -2.1725929 2.6079602 3.865162 5.8047037 1.1039829 -1.8634372 0.7199725 4.787991 -2.8726957 -1.7264619 2.814076 -1.7594118 5.037733 -1.4550984 -2.1250763 -6.55232 -0.31530386 0.7086465 0.40737724 0.8815981 0.20574147 -1.3895887 -4.5956626 1.1955408 -0.06947124 -0.58866835 -2.1905987 0.103163354 1.3513296 0.45593792 2.8634152 -1.5699588 -0.08618794 2.8192215 -1.8999224 -2.7229576 -2.5385678 -3.2956302 4.9585495 -2.0574884 2.2968814 2.0879223 2.0070379 4.034681 1.6547048 -3.8504965 -4.1305785 0.2972008 5.6292005 -3.2205307 5.6852055 2.985468 0.83849096 2.0136936 3.2846506 -0.6347555 -5.1792026 2.7089512 5.5660267 1.3707564 -2.0952477 -4.231822 1.5926867 3.6743317 0.927151 -0.15261807 3.749585 2.7103937 6.8682814 -3.889029 -3.6646626 4.2488575 -6.2559032 0.12281568 7.2731595 -4.1751537 -6.752029 2.0385532 -1.0682511 0.25763252 1.6686436 1.000766 0.08061926 -4.216151 0.6744189 -2.0810287 -4.377556 -0.30810493 2.4832995 -4.3731008 9.69052 3.268002 -0.48393884 -3.3530552 -2.7319148 -3.548947 6.8425546 -3.3344097 5.085069 -3.7870598 2.6977654 -2.6054592 -3.6950705 -0.038615245 4.51222 -0.5009016 0.1327678 -2.3497984 4.097371 0.8049455 -5.0513473 1.4231933 -0.6972803 -0.7586935 8.267541 -2.7538538 -2.020427 -2.8570492 -3.4482496 -1.6257563 0.28794125 -1.3219244 1.8680096 -1.2626792 3.2310188 -6.036395 1.6944185 0.86911964 0.61207455 0.73013186 0.9673227 -3.6115394 5.4020605 0.91836524 -0.27044863 7.583931 1.8215443 4.057409 4.3068814 3.2870343 -1.3747063 5.295824 -0.1536061 -0.6099316 3.3425958 -8.857682 -3.8939354 -3.1337805 -4.654833 1.4402982 3.2327843 -4.1969857 1.4363637 -1.0571715 -0.96496725 7.2530384 0.30255285 -0.19068336 -1.9340551 1.0416067 -1.8172158 0.42679673 1.6406999 -1.220972 1.6147468 -5.6879697 -2.8279967 0.012154913 -1.0533966 -1.4174926 3.092587 -1.9730552 -3.894906 1.9847944 2.1283069 4.688086 6.7388353 0.018267311 -2.2852814 1.6399155 2.4638073 -5.427229 0.57260376 -4.970323 -2.2387905 -0.93373805 -4.1863 1.3818276 -2.637706 -2.4589758 0.021935478 3.4069664 0.6806011 2.037352 1.6713972 0.32736185 2.2501366 6.2237244 8.544806 -4.2649517 3.0523825 4.564516 -0.6532037 -0.57225245 -4.0920596 -6.2531676 -4.443435 3.8819137 2.2680895 -1.3661476 1.5404357 -1.9215436 1.0653908 -1.7213213 2.8341258 1.4237882 4.3538184 -2.453439 1.8546431 -3.9396996 0.28328273 3.01514 0.25834382 1.8808241	5-amino-1-anilinoimidazole-4-carbonitrile is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by anilino and cyano groups, respectively. It is an aminoimidazole, a nitrile, a primary amino compound and a secondary amino compound.
10370774	0.72129816 6.775591 -4.878464 -2.4706588 -8.613518 -8.898411 -4.376566 0.10890078 6.4485106 2.016857 10.083078 -10.609803 -2.6209452 18.40029 5.201045 -0.9457464 14.797801 1.3391036 -20.127905 8.802071 -4.4894843 -12.681069 -6.275369 -1.956541 -4.617171 -2.710111 -3.03719 16.030115 -1.2151488 -7.343198 2.0534668 -3.4434981 4.624532 10.678662 10.611563 1.7615634 -2.098823 4.758324 -0.77786905 -5.0624304 -4.6060796 5.4480214 4.707593 -10.220038 0.6460098 -4.1449456 7.7686286 -4.185995 0.83621615 7.5204816 9.918336 -5.7597084 4.9216456 5.7247725 -0.9644073 8.320096 -8.882016 -0.34289208 -6.2968884 -2.7520175 1.5955651 -3.829742 -5.2295804 10.961437 -5.2845783 -2.8750412 6.21784 9.238482 -0.5903518 3.3852572 -1.1172761 -1.0896499 -5.9803147 -0.531992 1.5741363 -6.3601193 -11.076995 20.11877 11.531383 15.126639 -4.4520373 -6.702404 -0.46242437 8.307207 2.2658153 -5.693673 2.6372864 -6.793315 17.09556 -9.684045 -0.48998603 -3.7484066 -3.8601162 -0.93982196 -4.5496974 7.5239515 3.073222 1.9623891 -5.0447583 -1.2692256 2.1431868 -14.026505 -14.4546795 -0.45362777 11.616726 4.159121 -0.16768748 -9.554589 -4.415417 6.111725 -7.6952734 0.28069535 0.9808088 -2.3821182 15.79683 -5.4317093 -0.60920835 -3.226507 9.804503 10.868924 3.7112744 0.5637293 -10.453617 -2.4120667 12.549045 -15.115786 14.029401 7.688774 -7.1429963 8.258987 3.8231144 0.8870499 -18.018518 5.8105645 22.629875 7.5854435 4.9220467 0.11982146 9.09364 16.944435 -4.9373727 -2.793104 -3.5699546 5.9282026 11.44991 -5.3075943 -9.778773 8.436647 -9.610766 -2.3810053 7.6297526 -0.5280958 -21.018072 4.5085616 -3.5827558 1.462211 11.299973 4.562104 2.6582375 -10.535625 -7.2393303 1.7448597 -9.486815 -3.3519106 3.2369475 -8.737364 23.042772 8.615876 -9.410893 -8.078785 0.019045822 7.1220326 8.670847 -4.274178 -2.6701195 -2.8229594 5.3083434 5.515451 -2.9270594 7.653986 -0.47720987 -0.4515772 -13.594872 -4.2397537 4.5480247 -3.9759185 -8.611859 7.890676 1.5936096 1.7761645 8.143866 4.302935 3.550581 -0.48552004 -3.0147176 0.4399561 7.6928043 -4.8865857 0.04414408 1.8230809 4.2056656 -7.868494 3.6698813 9.721378 4.326489 4.6539607 3.5664942 -6.5309505 4.4551907 5.5391283 1.7328969 6.305469 -2.4242527 -2.880712 4.5362873 3.4861414 1.8249903 3.8526046 -2.93891 2.046031 5.796795 -13.155336 -3.6455472 -0.38400233 -6.985288 -7.6235356 2.8021445 -6.1522303 3.6949036 -4.0370984 5.3398213 8.712946 7.0903745 -2.4309592 -2.627262 1.1545244 -0.26001355 1.2955574 -3.0721562 -8.5698395 -2.9857147 -12.143276 -12.710129 1.5264652 -0.35287878 -4.5093336 5.487109 1.33173 -5.505882 -5.269013 7.031855 7.1834946 3.5737085 3.2810342 -3.1649342 4.589522 5.388136 -8.999791 2.4765835 -5.9409695 -5.8464093 -7.5612035 -8.863297 5.3527555 -7.3077235 -2.6967378 2.3194084 1.3988057 6.016276 3.4519975 5.711289 -5.434307 -0.9923972 14.886073 15.305373 -1.0470979 3.9817886 6.2523537 -1.5223651 -5.3402104 -16.965614 -9.649823 -8.083085 10.887284 6.9169846 -11.028317 -5.423789 -0.23446126 13.162233 2.765644 2.0543869 -3.449838 19.163618 -2.6578963 1.6977434 -13.2543335 4.016735 -4.625506 3.4469552 10.551202	Lactonamycin is an organic heterohexacyclic compound isolated from the culture broth of Streptomyces rishiriensis. It is an antibiotic with antibacterial activity. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is an organic heterohexacyclic compound, a gamma-lactone, a trideoxyhexose derivative and a member of phenols. It derives from a L-rhodinose.
100923872	-1.3207616 2.629893 -1.8760668 -2.0411506 -1.1741269 -6.353176 -2.8056853 1.2955332 0.87577707 1.0075414 7.015896 -6.606616 0.43515816 9.541289 5.798445 -0.21082911 7.382766 0.882475 -11.1797905 3.1553972 -1.5616211 -8.31334 0.1897751 -2.599221 1.5979065 -0.48794413 -0.6800561 7.9647446 -2.1175654 -2.545597 -0.40316722 -2.071066 3.4687994 4.596841 1.3021914 2.971482 -0.24838296 2.6067903 -0.05134844 -2.6072395 -1.6973901 1.2547157 1.1927664 -7.650216 2.0278368 -1.324421 6.1269383 -3.4472878 1.818847 5.397055 4.5648265 -1.0951548 2.6893153 3.5111985 -2.0258012 5.583081 -7.251004 -1.5632513 -2.3015244 -1.6675978 -0.8381122 -2.3680825 -2.6760013 3.1810317 -1.7104301 -3.0249996 2.8010983 4.36649 -2.5324733 3.7318523 2.3767786 -1.2473654 -1.2755318 0.30997962 -0.72206056 -3.8355806 -4.4827156 9.594843 7.4710436 6.7985315 0.93164384 -3.4475179 -1.0239698 1.4809343 0.7742609 -2.3326685 -0.5966159 -4.0285172 8.820599 -3.9120169 -0.044941485 -4.223448 -2.5862036 -0.3289102 0.2518086 3.4952242 1.4295696 2.2407942 -5.2842183 0.3872883 0.7673254 -9.088528 -7.6352882 -1.1705846 5.4840703 1.7884672 -1.3789763 -4.272971 1.1292537 -0.8250687 -4.8810945 -0.38515034 -0.12708881 -0.7159109 7.5937986 -3.3902917 -0.021568388 -4.0398965 2.7540302 7.445044 3.1616313 0.77435076 -4.8199 -1.8675835 7.5819507 -6.3873043 4.6804137 4.358054 -3.947887 3.1386962 0.78269845 0.86063516 -7.7805157 -1.4725237 10.861849 6.264688 -0.38263607 -1.7014925 4.515495 8.6324625 -3.2669423 -2.2647462 -2.588245 4.326725 6.2869244 -5.432172 -3.9624357 -0.14955461 -5.5913143 -0.73220885 5.4924946 -2.1227658 -13.601749 2.4766982 -2.992571 2.5147402 5.2183385 0.61941344 -1.8031265 -6.757806 -1.743584 1.2801344 -1.1935208 -3.4984198 4.7589436 -2.640942 10.09258 3.5921135 -2.8707592 -6.3719697 -1.6323574 3.196709 4.9017296 -3.176382 0.12680052 -1.192702 2.506059 1.1052148 -2.7809749 4.745399 1.6745535 -1.7726471 -9.769754 -2.828495 3.5367217 -2.075743 -6.7896943 3.96349 -0.39616865 2.2544494 4.556028 0.39313507 0.89479184 -0.29152954 -4.733942 -0.8643712 5.607012 -2.7827923 -1.4770107 -1.2209253 2.6730013 -6.4482245 2.6391068 3.7255328 -0.51926416 -0.07410128 0.39180377 -2.2481804 4.299475 2.2760983 -0.57634014 5.2507076 -1.1940175 -3.2686892 4.282302 -0.30823565 -0.08838686 3.0869505 -1.4940865 -0.79522747 2.4329965 -6.7174315 -3.6434379 -1.6293494 -3.8723218 -3.1630242 4.538966 -2.6018574 1.7892015 -3.6421769 4.3890643 6.5647974 2.7830245 -1.8603089 -3.1237245 0.26474977 -2.0370853 0.6181302 -0.12358695 -5.8266783 -0.010341212 -4.6855464 -6.3043504 0.6479 0.9407368 -2.4120579 1.5408151 0.83621943 -2.001864 -0.44930956 2.48483 5.4183764 1.4985318 1.4586885 -3.4161267 -0.311158 3.1761298 -4.300568 1.9522702 -4.253211 -1.488094 -5.8183146 -4.6567807 3.8393505 -6.4167204 -0.07464837 1.2582253 0.42121303 1.5615494 2.5510468 4.4648495 -3.0971851 -0.66089344 11.520182 7.042127 -1.0510819 3.7430723 5.7721715 0.8420513 -2.4512925 -10.371156 -5.7868996 -4.8379393 5.540768 5.265999 -5.770971 0.09233213 0.15514389 8.550685 2.3325136 1.2936686 -0.3449965 8.111248 -0.049314763 0.11529105 -6.0305815 3.443947 -3.2768319 3.5836332 4.166692	YWA1 is a heptaketide that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2 and four hydroxy substituents at positions 2, 5, 6 and 8. It has a role as an Aspergillus metabolite. It is a naphtho-gamma-pyrone, a cyclic hemiketal, a member of phenols and a heptaketide.
70678702	5.189986 15.202439 6.149742 -15.866516 5.4940805 -21.902578 -3.9097 13.071611 -5.3538013 7.8136754 11.980593 -21.449354 -3.8226445 -1.9918556 -2.1541162 -8.40696 -2.6991413 7.0288877 -30.736853 4.2996697 -18.148764 -17.184456 -4.7699375 -29.503057 -10.91544 19.989302 3.186964 18.137787 -11.231455 -14.952278 3.2069247 -11.0248785 -0.62717235 17.371824 22.724163 12.476555 -12.461399 33.245674 -5.8193245 15.997176 -12.7505455 -18.794563 -3.5760267 -5.492538 -23.188225 0.60688794 -5.372312 10.379965 -3.1272278 22.5981 20.469807 7.085702 17.057396 11.233538 19.62093 -15.204527 3.1941733 2.5169015 -2.1766262 -8.039702 -0.48997957 -27.412981 6.632802 28.72844 9.986816 1.300959 0.8284492 -0.9392685 3.9783287 -7.511375 -0.70478606 -0.93475676 -14.867943 14.864452 -4.757815 -0.87399966 -10.002019 15.749321 2.2254648 4.3621798 -18.48921 -10.027742 -1.1488125 15.116548 6.0191383 -2.941518 15.028272 9.06022 29.02838 -12.216428 4.900441 11.180259 10.6766 -1.6922238 1.6092076 -1.2450279 8.992665 1.3061523 11.416988 15.526679 16.95028 12.226599 -17.169287 -2.5486002 -12.458311 9.0680685 2.6241355 7.0406427 8.703339 20.682047 -15.204569 12.488217 -14.390489 -3.3749175 11.622489 -6.887722 -5.41648 10.100029 18.453629 23.083166 28.670818 9.768127 -25.012318 -2.3079362 10.028554 -36.82519 22.106997 27.942268 -3.2167852 17.19315 23.91348 -10.154282 -13.622904 15.476791 25.167423 -4.949286 13.103062 2.7141404 35.271305 2.7951145 -16.492544 1.931498 3.2208977 12.123258 34.019894 -33.379635 -13.024988 30.19531 -22.604376 3.9819736 13.429174 2.040233 -19.820272 7.504422 -10.826594 10.519297 22.283712 26.479382 38.240902 -4.12974 -27.141941 5.6716967 -17.845688 -15.883789 18.5458 1.293103 26.330023 20.222916 -15.125467 14.790628 12.842539 25.843523 0.7535844 -0.9582603 -6.9344864 -1.323595 34.72433 17.598783 -26.39373 -29.197716 -3.1809692 3.797533 -14.933856 3.8514419 15.523246 7.195296 0.24471846 -3.0087848 13.2345295 18.67118 8.538531 29.805807 -5.2089057 -0.07780172 -1.8267996 6.471049 1.891677 15.507395 9.149472 2.2953582 -14.58618 -2.8705294 10.969354 13.2487335 7.7211666 -14.984088 0.108977 2.4289238 2.694325 6.53604 -5.2900934 -3.6914012 6.694408 -17.337505 -3.8275685 3.007681 -17.367249 -1.0100751 22.231762 -11.159766 -8.843066 8.764034 -9.773095 13.355529 -37.909 -2.406385 -14.550579 0.89334506 -12.482105 17.816513 -0.5149297 5.6512446 -12.26879 -6.8852706 1.2311434 -0.71195817 28.599344 1.0982673 -13.267828 0.9890115 -3.1654418 -8.238361 6.5722218 -6.98504 15.101796 8.860502 4.53005 -9.39324 -8.197931 14.067895 13.807909 -0.6400602 -4.2201233 9.569007 6.101694 -1.265107 11.044926 -22.902285 -17.081432 -5.1094985 1.1003582 -13.263878 0.4336414 -9.19658 14.276146 -1.9246936 4.675423 -12.067398 20.925833 -8.673093 -10.208582 -6.8953433 2.136388 2.4442244 10.880859 30.379272 -10.107215 -15.364214 18.355675 -4.9908543 -6.8711247 -6.1806355 -6.749133 -5.2121606 25.01464 3.7189002 0.39848042 -3.7741685 17.518723 12.583084 19.241152 1.9718957 21.5321 -3.5190618 8.062653 -22.76705 8.316515 -1.5304734 14.252412 13.161953	Ins-1-P-Cer(t18:0/26:0)(1-) is an inositol phosphophytoceramide(1-) having a hexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/26:0).
16759369	-1.3194172 8.444724 -3.2702348 -5.9336543 4.2233715 -8.009695 -11.473015 6.028718 -3.1454825 3.8180451 8.428411 -8.752559 0.5640498 12.295793 7.0134764 -2.258582 4.479476 0.22261071 -13.86617 6.202425 -8.320053 -3.3732796 -1.6120309 -8.411745 -1.0836415 -0.29106933 -0.10491347 9.427693 -2.0203218 -5.1561074 -0.17784671 0.93217576 4.781874 4.915018 -0.5078998 6.105551 5.0973816 4.739965 0.74920785 -3.0004623 -3.7805166 4.0355616 1.9000491 -6.9686947 -2.1253765 -4.6330805 10.486654 -5.854008 1.3325118 6.400586 7.8194637 0.42921287 5.0266476 4.6731563 -2.7715542 -1.6416618 -3.3291576 -6.826665 -6.5257773 -1.8669368 -1.5629988 0.33808714 -1.2392962 0.9886677 -1.8694215 0.9336676 -1.1492478 0.58136815 -1.0858316 5.4904857 0.53492844 1.6323744 -2.8918877 0.5557622 -4.4112635 -0.60569465 -5.1368613 8.959105 9.863093 8.941229 4.1947165 -4.058249 3.0920436 0.17638224 -2.5885856 -0.7783674 1.8932849 -3.1724725 11.271736 -4.6851683 -4.802518 -10.269404 0.15794739 -0.15874189 2.812079 2.0299358 1.4415483 -0.8138686 -8.534313 1.9849513 -2.8911195 -6.569729 -7.032826 -2.6610432 4.9797215 1.3811456 1.6719596 -6.1550694 2.1524754 3.1705031 -5.6252737 -3.6612833 -5.9354887 -3.857651 8.870247 -7.303935 4.477822 2.85085 2.1901653 8.620471 6.0184884 -3.1269963 -9.943948 -2.1775274 12.833573 -8.503346 10.410149 6.7637033 -0.9878086 2.1328645 7.838253 0.90496933 -11.084264 3.599247 11.354493 6.205969 -3.913543 -8.176901 3.4122448 8.64458 -2.893433 -1.7979422 -0.9401872 6.8257275 12.115797 -11.81357 -2.7491877 2.9531724 -11.111248 2.9146109 12.424326 -6.0879855 -16.058521 2.836741 -3.0833209 -0.9158429 6.6740913 2.4601028 1.6822044 -11.263353 -1.2394526 -1.674968 -7.218495 -3.9309807 7.7068443 -5.703969 13.181427 4.0270157 -2.620903 -4.178953 -1.4881331 -4.795694 11.761629 -3.8963878 6.53867 -6.1415195 4.177064 -1.9041419 -5.7127857 1.9578449 10.207478 -0.070409656 -4.984699 -3.3810308 8.104412 0.28582686 -8.668191 4.5385227 -2.9887881 0.52284986 12.227316 -4.0799603 -2.6345367 -4.499723 -6.968284 -4.589839 0.21724105 -2.6842146 -1.6846405 -2.2896914 3.3295298 -10.945782 2.5704343 3.5236766 -1.893539 2.760243 -1.766428 -3.7544773 9.932141 4.298386 -3.7957423 11.718437 4.486609 5.6086283 7.3377175 3.8331215 -3.3095717 6.619977 -3.4649215 -4.437192 5.125069 -14.507666 -10.998905 -4.522926 -10.49003 0.17915031 11.628616 -4.6483355 2.7161717 -6.75905 1.334335 14.446461 3.137543 -5.838191 -4.2004066 2.0462017 -1.9256948 1.6371977 3.327793 -0.8578875 2.7554796 -7.7955194 -4.9766216 1.0600624 0.54416364 -2.6916244 5.693687 0.24270856 -5.573174 2.5652375 1.906166 8.3631115 9.498138 -2.3705547 -8.492625 0.028742217 4.4545016 -8.3489275 2.0103502 -9.825459 -2.5726461 -3.7149377 -7.3913755 6.917669 -10.435725 -0.852565 -3.9063363 1.6581842 -0.48693043 6.3670263 4.169034 -1.1369326 2.9646246 10.113949 16.801044 -8.067149 5.1552033 5.976464 1.9171472 -0.1694788 -8.986367 -9.586355 -5.938373 8.979338 5.8272586 -4.8964562 5.545613 -2.4325402 5.841401 -2.7117777 2.5818868 2.6199152 8.4602375 -4.065421 3.2423067 -6.7999735 2.2880707 3.0714264 -0.9395789 4.7504354	ZM 323881 is a member of the class of quinazolines carrying 2-fluoro-4-methyl-5-hydroxyanilino and benzyloxy substituents at positions 4 and 7 respectively. It has a role as a vascular endothelial growth factor receptor antagonist. It is a benzyl ether, an aromatic ether, a member of quinazolines, a secondary amino compound, a substituted aniline, a halophenol, a member of monofluorobenzenes, an organic cation and a fluorophenol. It is a conjugate base of a ZM 323881(1+).
45480564	-6.47802 19.260504 9.486727 -1.6391085 1.2369251 -53.241447 5.4726725 -1.8637149 33.2977 11.99122 -1.6089519 -12.778364 -26.631594 19.480247 14.33786 -5.5853453 15.63079 -23.479326 -65.33048 30.84241 -16.001915 -41.58279 -30.505253 -13.010589 -25.799503 6.3676434 6.1195536 17.948257 5.2472177 -15.712839 7.677487 -4.82897 8.602354 24.265757 47.321136 -0.7863186 -13.532445 27.630213 4.6878004 -0.42241353 -31.416168 11.358876 -4.8168144 3.283822 -7.5735946 -0.9873478 -1.8281484 17.990093 -3.5528488 57.547867 19.805695 -9.500697 27.408066 3.3732178 41.928795 1.7057681 -10.878863 27.661022 -10.521965 -4.931466 12.247553 -20.615614 1.9346106 16.348883 -16.583138 -1.4525568 12.335866 11.729372 -1.5052592 -22.022907 1.2699 12.088245 -28.098244 12.733479 1.4335423 -18.224669 -47.171032 31.66312 -1.3559296 6.9266076 -26.84505 -19.835785 -13.879876 8.087813 14.702705 -7.1029234 23.984447 6.1242456 22.07975 -10.237347 -3.6628847 -1.4936874 -1.3338213 8.87665 -6.51522 -12.963577 23.1613 7.017643 1.1600229 -11.094874 26.595232 -3.3736331 -37.091793 -1.9132752 27.020643 12.016706 -3.810489 2.317911 4.033024 13.953677 -20.384686 16.96036 11.144573 -4.9080935 41.19431 -26.351768 -11.876075 14.684587 29.126894 20.968824 25.34244 9.283374 -30.722324 -11.028095 18.292791 -54.539062 44.009563 22.103354 -35.216965 21.748972 -1.3376038 11.040379 -34.468864 44.229874 57.90685 12.905844 14.80385 -9.776085 40.791214 37.943985 -21.577929 -0.358603 9.484133 11.26378 58.202644 -19.703524 -21.048254 44.11551 -34.477356 5.6247573 23.696947 11.750347 -24.99875 10.610797 -0.3734772 15.931134 50.270405 26.854258 53.01605 -12.676745 -50.42677 2.5409136 -23.360567 -1.0656258 15.123209 -6.906792 75.81466 21.494335 -30.047882 -1.542393 22.51061 30.942831 21.8427 -6.3211927 -8.725104 1.7884399 34.274143 33.633778 -9.090351 -4.4971066 -29.809181 6.1513057 -27.896515 0.64004064 3.2227335 -9.948894 9.137963 -22.717566 9.091542 -3.16573 17.891163 14.49234 7.4679403 18.232746 2.9461722 19.860975 4.8280997 2.8059018 6.183373 6.297257 2.3944013 -3.54234 15.21386 37.279408 14.980021 -2.344324 -6.4252276 1.6441374 -1.7899334 21.842281 5.949882 -8.167365 -21.460043 -11.113921 -14.478342 23.668552 -4.4072275 0.048214585 11.839828 -16.873768 -5.496235 -3.550958 -2.0405324 25.607235 -10.730684 -26.424456 -26.449648 8.7013035 12.724165 11.972 0.9727748 6.538998 7.9891715 4.7277126 -6.612021 4.157897 29.404558 -1.6834526 -37.5131 -17.266655 -9.255136 -4.2481027 -2.2178261 -5.6518087 23.598398 6.735986 4.810445 -19.075193 -7.0120435 -7.149616 9.294086 8.953415 -17.703236 16.58382 17.193907 23.617794 0.6815684 -40.49135 -17.366428 11.344043 -20.601458 -16.392508 6.5322256 -3.5624263 5.347244 -11.492131 18.701237 14.566745 27.091776 -4.681341 3.0672293 0.9643615 3.1831083 2.2306874 41.853394 37.39041 -4.002425 -18.741201 19.058973 18.171396 1.2943985 -9.065845 6.282467 2.064502 25.936186 -25.18709 -17.06119 -12.352453 32.802513 9.118955 12.332605 -17.246529 48.22513 -4.5417724 11.721445 -41.14666 -6.9579616 -11.709162 21.854937 10.312779	Alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc is a branched amino heptasaccharide consisting of a linear chain of an alpha-D-mannose residue, a beta-D-mannose residue and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->2) alpha-D-mannose and beta-D-xylose residues respectively, while the N-acetyl-beta-D-glucosamine residue at the reducing end also carries an alpha-L-fucose residue via a (1->3) linkage. It forms the heptasaccharide portion of the N-glycan phytohemaglutinin (PHA). It has a role as a carbohydrate allergen. It is an amino heptasaccharide and a glucosamine oligosaccharide.
161409	0.5339101 2.4329436 -1.8087522 -1.611083 -3.812326 -5.546722 -4.1049247 3.1444438 0.101533316 3.7027931 5.2080936 -3.277167 0.90387017 7.9295697 3.0981631 -2.232714 7.5942154 0.5771922 -9.885144 2.407419 -3.3914716 -4.713549 -0.638632 -4.003683 -2.1125379 -2.6560817 0.28693965 10.359506 -2.7787564 -3.091204 0.5698547 -1.7625672 3.9490466 5.5981083 2.6304114 3.3981807 3.4577527 1.5349576 -1.0582752 -1.2233118 -0.56529796 4.105625 2.1258452 -6.1278 0.1397543 -3.4392045 6.9705706 -2.8339007 0.59350646 4.87991 5.966924 -0.7753263 4.687077 2.9817986 0.65431833 3.0335205 -3.79587 -4.114849 -2.6209168 -0.9779574 1.3710846 -2.4877589 -0.9210648 3.8505535 -1.4760742 -0.061969757 3.0367856 1.4593334 2.3413143 1.6571548 0.3804848 1.1069846 -2.5120974 2.499357 0.1016289 -1.1872298 -6.4668946 7.464485 6.2088804 4.344469 -0.9610206 -1.9764733 2.2331417 1.4811575 1.0823739 -2.7953484 1.3524183 -1.8626192 7.9791355 -3.2907553 -1.0206937 -4.281097 -0.339609 1.9024302 -0.31140578 2.3768196 2.2933862 2.1167266 -1.2561646 -0.5975383 -1.2031546 -4.704309 -3.6169944 -1.8735496 2.3624113 2.444108 -2.0463169 -2.9958856 2.5271966 2.7129192 -4.645425 -2.4213214 -3.6763275 -1.7965572 5.123547 -2.7253034 0.33955365 0.21407329 3.4805758 5.6294966 1.3821332 0.33788097 -1.6183469 -2.9740615 5.0516806 -7.6613917 5.730344 5.98976 -1.6990188 6.441211 3.5731614 0.7737205 -7.982972 3.360868 7.5522614 3.2234302 -1.1557046 0.16416684 3.1442943 7.215112 -3.3549888 -3.0741954 -0.93879634 5.6968937 8.19019 -7.672116 -1.7524226 3.0282903 -6.7878447 -0.39490873 3.534534 -3.46654 -10.792839 3.7371113 -1.1281074 -0.512818 2.4140265 1.3647064 1.96799 -5.7590446 -3.1206038 0.92847764 -3.082581 -5.638413 2.0969663 -1.0795578 9.028736 6.554246 -5.40976 -3.972846 1.8240814 5.29374 4.031282 -0.0043480843 0.5551071 -2.658543 5.255287 4.009752 -3.2103877 2.4841547 4.756332 -1.7246714 -5.902999 0.13379924 1.1473733 -0.028503172 -4.743228 2.8851213 0.15266111 0.8729023 3.6890576 -0.26187786 1.2247247 -0.46242177 -1.164697 -0.01379931 3.985884 -2.0467012 -1.1536822 1.1539066 -0.17632082 -6.138564 1.6025769 4.5401955 -0.81576365 1.7542723 -0.13675228 -2.0328612 4.673883 1.9962094 0.15746404 2.9745662 0.3469037 -1.021047 2.5114076 4.005551 -0.681183 2.7947493 -0.33444488 0.15798673 2.6727512 -5.9765034 -5.5500336 -2.0204325 -5.619698 -1.4122744 3.7602797 -0.5471125 2.2138488 -1.2790661 4.5927863 6.7120447 3.438231 -1.1824175 -1.7654616 0.38373923 -0.35844994 1.5733728 -1.3249011 -4.2999754 1.2446867 -3.2776804 -4.1431866 -1.2794545 0.30395216 -0.23490211 3.2045221 1.227603 -4.636764 0.16872841 2.2843137 6.8234844 4.2187614 0.44106668 -4.3294916 0.3132921 2.7999973 -3.7156928 0.1779194 -3.6757824 -0.9560048 -0.6526219 -3.5218968 1.4389478 -6.3874454 -0.45158875 -1.7802435 0.0484536 2.385258 3.3942666 2.7685082 -4.1909795 0.42513332 7.7791686 8.118784 -3.5181484 0.7512735 4.0663276 0.059412897 -0.1935074 -11.0973425 -3.2699647 -6.1194263 5.9389677 3.5172698 -3.9533787 -0.6658397 -1.7110205 8.152689 3.2283032 3.7190356 0.71847296 9.330393 -3.864906 0.1707731 -7.0656705 1.2715542 0.53162205 1.6063331 3.7148352	Columbianetin acetate is an acetate ester obtained by formal acetylation of the tertiary hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has a role as a plant metabolite. It is a furanocoumarin and an acetate ester.
439694	-1.6771992 6.375004 1.5071032 -0.43390155 -1.3515458 -18.775883 2.427427 -0.33607784 9.952292 2.622371 -2.4649262 -4.291683 -8.109683 4.3440228 2.973847 -1.3842554 4.0680485 -5.87932 -17.755264 9.187047 -5.1787267 -11.46015 -7.535488 -5.1799564 -6.4535627 2.6745622 1.6312671 3.9483068 0.63738376 -3.1747005 0.30141264 0.2690779 3.9927921 8.605431 13.29479 1.5347247 -3.378486 6.8752785 2.9793189 2.1612425 -9.932941 4.087842 -1.7274044 0.47986495 -2.6682203 0.4925843 -0.884659 4.298887 -2.6690578 15.840335 5.3789477 -1.5577302 6.7841587 1.456107 12.05632 2.298109 -3.9539874 7.192865 -2.4769728 -1.1256365 3.9980936 -6.164541 0.56074536 4.7635307 -6.981714 1.021356 3.6594596 5.0496826 -0.745116 -5.4470835 1.9419711 4.5321507 -8.084544 2.2183094 -0.10870008 -7.3410053 -13.853918 8.879487 0.30546993 3.791175 -6.792554 -8.080744 -3.959942 3.6729212 4.729728 -2.8767016 4.707568 3.081967 4.348434 -2.1291635 -0.9581121 -1.7236952 -2.2321222 4.2242613 -1.4820977 -4.1065955 6.2745237 2.0881882 -0.3902196 -4.242634 6.748227 -2.4145873 -10.915045 -0.34421217 8.326031 3.4015179 -2.5253322 0.51216906 0.22188902 2.1708853 -5.658066 4.1907516 3.5440185 -1.8501757 10.137046 -8.567411 -2.1659615 5.841851 8.55528 6.7884016 6.9275513 1.8531016 -8.408911 -5.1770535 4.5353 -14.0168085 13.1059675 6.987076 -11.717866 5.652507 -0.33451474 3.246194 -8.943328 11.625808 18.414833 3.9194956 4.4090133 -1.9371246 13.282329 10.302515 -5.7015905 -0.91062427 3.515419 3.2011223 17.17918 -6.831284 -7.077448 11.171321 -8.806491 2.0797284 7.4623003 1.8135375 -6.098532 1.634626 0.7379171 5.207632 15.726709 5.4928074 13.930892 -4.457078 -15.668629 1.4763755 -5.422145 -0.056186408 3.2010384 -3.4553478 24.587097 6.516927 -9.135192 -1.9129726 6.2965727 8.458967 6.843474 -0.70338666 -2.1504033 1.4460344 10.10298 9.711846 -3.403532 0.16675624 -7.4377985 0.7071562 -10.893175 -0.435406 1.3141112 -2.6518178 1.8381543 -7.034849 2.2253032 -1.213441 7.3103147 4.1768527 3.6943285 5.3272214 -0.070423424 5.341351 3.7031503 1.6926298 1.2446676 0.12445603 -0.5333874 -0.31097 4.3795238 11.425945 2.9866645 0.17092344 -0.016171917 1.6700966 1.1939063 6.9946685 1.9001341 -0.93066853 -6.060545 -2.315114 -0.9782806 6.163188 -2.701304 -1.2034204 4.1112747 -4.744771 -2.4416063 -2.5359416 -2.164491 7.6663857 -3.2208028 -8.5037985 -7.0061736 3.0165694 3.3004935 2.4649696 1.1345433 3.7117844 1.5528497 2.2091258 -2.106059 1.8564022 8.250335 -0.5296784 -9.86686 -4.6156096 -4.1643715 -2.1704526 -3.2955012 0.9587145 5.3498964 0.06041553 2.0686567 -4.69477 -2.9364774 -3.4707572 4.3616157 2.4128888 -6.825224 5.6786036 5.643966 7.92815 1.4945972 -11.882657 -3.776969 3.9139266 -6.3141413 -4.3315916 1.8203988 0.89938855 -0.23567781 -2.660055 6.5875206 2.9720619 7.381588 -0.7570001 0.05679804 1.283084 1.9187719 2.2960813 11.469469 10.829467 -1.6636739 -5.1630588 3.5606034 4.7300987 -0.14909886 -2.6992004 3.3792973 -0.7603638 6.8506966 -7.144595 -4.7353487 -3.338062 9.3860855 3.1606019 4.780394 -6.856544 13.212446 -1.8397117 1.0577018 -12.177734 -1.1938673 -5.315399 7.740143 2.7193453	Alpha-D-GalpA-(1->4)-D-GalpA is a digalacturonic acid in which an alpha-D-galactopyranuronic acid unit is joined to a D-galactopyranuronic acid unit via an alpha-(1->4)-linkage. It is a conjugate acid of an alpha-D-galacturonosyl-(1->4)-D-galacturonate(2-).
89034	-1.0600059 0.51722467 -2.0123806 -1.5420458 0.7326369 -4.167103 -0.8638964 2.7977726 -1.8346124 2.048548 2.970049 -5.839291 -0.9080663 0.13813753 0.2133688 -3.3633845 -1.6498145 -0.87357235 -5.504454 2.6447535 -4.321689 -2.2388954 -2.4499533 -3.07397 -0.33298698 1.4012264 0.7405998 1.3475336 -3.293775 -3.2645695 -0.68267655 -0.96765023 0.29484522 4.0694103 1.6116816 2.3729677 -1.4075725 3.3125784 -0.36732352 2.0932066 -1.2736366 -0.40547818 -0.12849553 0.9468942 -4.56761 1.0141995 0.99215454 -0.32999915 -2.4267237 3.3165207 1.5595372 1.2705584 0.98166084 1.7638268 0.53235066 0.49874115 -0.6146308 0.20974118 -0.75992286 -2.377544 0.71989894 -1.8951849 2.6980984 1.9843028 -3.6256118 1.7131284 1.776223 1.3586749 -0.15600337 1.1402558 1.9127241 0.768298 -2.5569189 -0.031181265 -2.028134 -1.604683 -1.8614935 1.7264327 1.5536624 4.479684 -1.8710632 -1.6139885 -1.7125987 3.1842594 1.049051 -1.941026 -1.4074647 2.4230423 3.0190306 0.7365613 -0.6224546 -0.023393497 -1.210947 2.0705998 -0.48443165 1.2289373 1.6311452 -2.1840727 -1.5864061 2.0271065 -0.6941553 1.7927717 -2.4173577 0.4487293 -0.7211225 -0.28607258 -0.82268846 -0.26473194 -0.21081738 1.6173378 -4.0958786 -0.25296393 -1.9658816 -0.8414617 0.5425092 -0.32354957 2.214665 2.1648452 -0.37675613 5.467034 1.8973293 0.079291224 -2.5200927 -1.2414964 0.67463493 -1.9873363 4.82954 2.4009602 -0.3967519 0.8665802 5.110245 -0.88587034 -1.2585979 2.6601944 2.0875788 -1.5015466 0.39829916 0.19320458 4.8501377 0.4576803 -2.362606 0.068200044 1.5728328 1.7423987 5.3670115 -3.281219 -3.1628816 3.350583 -1.7452128 0.27180424 1.8508418 -1.7602257 -0.25649655 0.22135693 0.3020164 0.719727 2.843173 1.3976228 2.5980716 -0.028659813 -2.279158 -0.4315565 -2.1625037 -0.9855623 1.4463757 -2.9569912 3.9465966 1.9930681 -1.8867484 -0.16865516 0.92815554 1.8917184 1.1707302 0.08370545 -0.48965862 -0.2788922 5.946074 3.3092582 -3.931933 -5.280962 2.7065225 0.8790148 -2.7409158 0.039378773 3.155217 3.4268358 -1.1964527 -0.16745147 2.0493412 1.8165985 4.1058846 3.872246 1.2000641 -0.9221198 -1.2851579 -0.059186757 1.1406789 1.6181469 0.9976447 -1.0971978 -2.6850622 -2.8149538 1.7103533 2.2827291 0.55668515 0.47105986 1.2208796 0.06780238 2.0958827 2.1276085 -1.1144308 1.2108529 -0.40578023 0.1116202 2.3175209 0.92167866 -2.0281105 -0.17330807 0.24556752 -0.61591095 -1.8336246 0.6402608 -3.3294182 1.1041964 -4.191246 -0.74657476 -2.3821793 1.2264829 -1.280667 3.2626486 -0.6626494 3.8802238 -2.6287036 -0.8031485 0.9864449 0.9196186 2.2483296 0.15904436 -1.3160446 -1.2464073 0.66497743 -0.7500931 -0.48070827 0.03077352 -0.9511106 -0.55244744 2.223258 -1.6976547 -2.7800403 0.5968125 2.4897683 1.8367566 1.1080257 2.024259 -2.614112 0.059363756 2.2020833 -3.1044068 0.55187774 -0.56120163 0.9319815 -2.7811868 0.1355418 0.31861597 1.2158418 -0.47996792 2.9045289 1.7400575 2.5425024 -0.025674626 -1.2834754 -1.3763894 1.1270651 3.0978663 3.9618526 -0.48219946 -0.62621725 -0.3278225 0.61614 -1.9957039 -3.2465627 -1.2640765 -0.2641034 1.0831212 4.8947105 -2.210302 1.0804732 1.1013031 3.4707909 0.84158194 5.5929174 -2.1476536 2.45798 -2.2343829 -1.2223927 -3.5107198 -0.5951437 1.2723196 3.5844529 1.6078007	L-methionine sulfoximine is a methionine sulfoximine in which the amino group has S-stereochemistry. It has a role as an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It is a methionine sulfoximine, a L-methionine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-methionine sulfoximine zwitterion.
24892815	-0.7631317 8.327922 2.2872148 -1.1089463 -0.25366142 -14.26274 2.2730477 2.559906 5.976705 2.3216155 2.08688 -5.4065385 -4.784686 4.914902 1.395932 -1.1475062 2.827369 -3.1275969 -16.788622 8.981923 -5.7805786 -9.680401 -7.4467816 -4.4317503 -7.313707 1.6797523 0.9209177 4.5665975 -0.17600513 -4.2690425 0.38264865 -1.0018744 2.334188 5.9458385 10.845332 2.2349286 -1.6475966 7.3302712 0.6102987 0.44345057 -7.112599 2.927549 -2.7619722 -1.5596339 -5.3307676 0.79729265 1.1770748 2.9274032 -1.4051347 10.007433 6.493906 -0.85006064 4.578003 1.8796726 9.645665 -0.69163 -1.4902968 4.199998 -3.4062536 -3.2022836 1.8245144 -5.811704 3.5403256 7.0080237 -4.42379 1.6009903 2.9413729 1.9437096 1.5655497 -2.8334007 0.9046577 4.9335165 -6.9926844 3.4419353 -0.106315486 -2.1673954 -9.681151 7.143739 -1.2562262 2.597263 -5.1315823 -5.1381207 -2.9396968 1.5317452 1.6487143 -2.2372952 5.805564 3.5422583 6.618125 -2.0026875 -1.5449996 -1.7802668 0.9017256 1.8488863 -1.4591234 -0.6815185 6.5979047 0.21526544 0.50392413 -1.7020175 6.7481074 1.6293254 -8.893354 -2.5707774 2.1617725 0.056918755 -0.40127358 1.8039366 1.969572 3.5542874 -4.7446046 0.02621749 0.48621133 -1.0286995 7.950861 -4.6760993 -2.6242127 2.1608977 5.809697 4.6120725 6.2424116 2.0720525 -11.00826 -1.7103004 2.437082 -10.371309 10.764742 7.6528397 -6.8733306 5.064941 1.8355557 3.3260794 -7.9862537 8.968364 14.936366 2.0188313 4.884666 -1.000519 12.360297 6.955054 -3.8854 0.5888862 1.4985225 4.0032487 15.450139 -7.4985466 -4.831597 11.264095 -7.8215013 3.0221655 7.3236356 1.6786261 -9.283945 1.6207874 -0.24467768 5.929475 12.123805 7.6393456 11.986721 -3.6102147 -10.434092 0.8461471 -6.615142 -1.7698642 2.6252465 -3.9547973 18.568695 4.0203424 -6.3625736 0.24121654 4.977685 7.3613214 6.233012 -2.2305245 -2.225836 -0.102805614 11.6945715 7.443444 -1.3341854 -1.7412193 -4.3763328 -0.7984783 -7.309891 0.6067192 3.9400415 -0.23727691 2.811367 -4.6972685 2.21305 -0.8556107 5.9275713 5.648072 3.19402 0.7710454 -0.45515823 5.0830674 3.1642318 0.8586595 -1.0451396 -0.441665 -3.3760788 -1.0008948 5.53197 7.989898 3.9733152 0.26954973 -1.0474844 0.22971389 1.9112587 6.672411 2.611135 -1.2667347 -5.0380955 -1.7916191 -1.7875514 3.955347 -3.2213008 1.6468136 7.328676 -3.1689227 -3.5160928 -0.92337215 -1.4565727 6.9932017 -4.2897587 -5.90218 -6.7122154 2.9947007 0.6601573 1.9959286 1.2254257 3.2368827 -0.81335723 1.6075845 -2.0268633 -0.74836826 7.4946704 -0.60984135 -7.862036 -3.5402923 -1.5686421 -1.2011021 -1.0877067 -1.3516603 7.049018 -0.19816752 -1.8049982 -4.618262 -1.33059 -1.1984549 3.7285852 2.5793166 -2.957834 2.918551 2.993381 4.210751 0.27703014 -9.803862 -3.2652416 3.0036876 -4.033044 -4.1478276 1.8335289 -0.26214585 2.5994303 -2.419932 5.843671 0.4716202 3.847849 -3.2870698 0.14301735 2.1298862 1.9722666 -2.0738544 10.50267 10.185364 -1.7968644 -7.518983 2.0981667 2.5218778 1.3426595 -3.3179808 -1.0927942 -0.24329036 6.094976 -6.3073535 -1.4195696 -2.9332755 6.4437933 0.9141326 4.001861 -5.8336644 9.621201 -3.514399 1.5730145 -8.125084 -3.5681348 -1.2320492 6.341306 4.1334653	2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid is a carbohydrate acid which is the 2-(6-phosphono-alpha-D-mannoside) of D-glyceric acid. It is a monocarboxylic acid and a carbohydrate acid derivative. It derives from a 2-(alpha-D-mannosyl)-D-glyceric acid. It is a conjugate acid of a 2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate.
71464469	6.620865 26.767475 4.7750874 -2.9469151 8.953189 -34.510292 2.2770438 18.242277 15.227029 13.510687 14.845776 -14.613726 -5.531895 13.597271 8.114663 -8.98331 10.702529 -2.816196 -43.614517 21.728859 -23.136896 -22.647112 -26.17211 -14.273411 -22.84663 6.4064007 2.4833672 18.51749 -6.34802 -14.952248 -0.02379924 3.1330419 6.277363 18.327726 27.036806 6.2036757 5.5092463 21.492943 0.12310884 -1.3436806 -18.064165 6.513105 -9.733921 -10.552851 -21.23533 1.6506773 8.570057 1.9485399 -1.9935269 13.419294 23.727978 -3.5816402 14.155817 12.051188 25.762192 -4.9011936 -1.1117305 1.5243341 -13.420113 -15.591265 7.086797 -12.0824795 14.7630415 18.696537 -8.12083 -0.91696537 7.0313983 2.1462543 8.841066 1.646571 1.5474054 11.467658 -28.883928 12.91448 1.268204 1.2381005 -26.74835 14.218638 5.100809 7.126449 -9.423721 -12.606559 -3.7680004 7.584789 0.815495 -2.5190966 19.787228 8.904524 18.225965 -11.96636 -5.848045 -3.8459315 7.5210333 3.573717 -9.114726 -1.4256477 21.34076 -3.7101157 9.987905 0.7408005 17.227928 10.814725 -18.342968 -2.0357282 2.86294 -2.4722009 3.1379633 -0.01820191 9.328525 25.745068 -20.956316 -3.188237 -8.854887 -3.002068 22.441505 -4.9840455 -5.0773525 0.6002875 17.208841 13.473098 21.962332 -0.12618074 -35.775196 -0.009549793 12.632587 -29.610847 35.75577 18.23605 -7.195924 25.812672 11.367875 4.3390083 -24.247766 25.330042 38.845215 1.1775892 14.377913 -0.10130964 33.169907 22.121511 -4.1876917 -6.1010566 5.6537323 18.217703 36.088177 -25.125624 -8.526336 35.35414 -30.837444 6.5697436 21.874691 3.4430692 -30.678268 4.926173 -7.610021 10.812722 29.69677 27.08762 30.233355 -13.0277195 -17.463623 0.37655145 -30.901037 -6.72294 10.253373 -14.614383 43.85193 11.811236 -18.850037 -5.0776 12.085833 15.978584 17.399904 -9.850889 -2.2137752 -7.0944977 31.569067 13.110654 2.2018437 -0.90764225 -5.239901 -2.341294 -8.905333 -2.1134548 17.190004 -0.14080511 4.0082273 -8.958161 3.382626 -6.0972223 18.57792 14.682484 5.989928 -3.1204655 -5.132975 12.330608 5.335766 -6.4905367 -6.2451887 -1.4714081 -10.087031 -10.782459 18.125483 22.908855 7.5407767 4.7876453 -0.74214095 -3.0437298 12.107426 19.757277 7.279065 3.5435195 -5.390407 5.0490584 -2.7560153 15.807807 -4.8662496 11.692588 17.435186 -3.0631545 -6.570533 -12.718589 -7.036309 12.138529 -15.21152 -17.892805 -11.749132 3.3051274 4.784804 -2.1654441 -1.5277687 14.457348 -5.6588016 -3.0885785 -3.2249582 0.94873214 21.961014 -5.9658036 -9.55005 -8.808781 5.7380004 -1.1120666 -1.8192226 -6.917945 17.545357 -1.9836936 -0.6661922 -12.614942 -1.9074234 -2.5538821 14.251631 10.313573 5.6750917 4.248006 -0.2961854 14.248908 0.1926253 -28.992626 -7.2173567 1.2538687 -8.028269 -10.3381405 -2.5183856 -2.8381774 8.910494 -7.838709 11.49045 5.6247597 9.982331 -7.8018413 1.0289254 9.309199 14.705356 -9.952003 30.306519 12.216777 -4.0496845 -19.217772 0.7837444 7.2180195 6.5993295 -10.840168 -11.541807 -0.602527 15.325234 -18.69563 -1.6762713 -9.738379 12.577129 -6.7256384 15.003766 -10.994621 20.41492 -8.2109375 3.079623 -21.078135 -8.614785 8.928501 11.310283 10.292904	2'-(5-triphosphoribosyl)-3'-dephospho-CoA is an adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5-triphospho-alpha-D-ribosyl substituent at C-2'. It derives from a coenzyme A. It is a conjugate acid of a 2'-(5-triphosphoribosyl)-3'-dephospho-CoA(6-).
28154	0.44377857 3.206681 -1.6544919 -0.022957968 -1.0765705 0.43023372 -3.9122045 -2.0750546 -1.6313524 -1.5515821 4.9133577 -0.2944436 0.35025746 0.05113998 0.6036034 1.09759 1.2123729 -0.19016823 -5.3728824 3.0117276 -2.9990964 -1.117595 -0.2502452 -0.08209546 -2.6702042 0.826986 -2.5246007 2.2064586 2.8485806 -1.6935998 -2.2913144 -1.5850334 4.2791495 4.429631 1.3703835 2.0408113 1.9977378 -0.4150983 2.7870295 -0.6681166 -2.5875232 -3.679294 1.0669621 -2.8651528 -0.34355128 -0.3554721 1.8471489 -4.542155 -2.3679812 -1.4123235 1.6600013 0.34326774 3.2747314 1.1045965 3.280403 5.3380103 -2.9064436 -0.5729437 -2.8471692 -0.27979195 1.4389551 0.46784028 1.041795 3.0406651 -0.7462479 1.3974036 1.5332925 1.4366087 -0.8872775 1.4166747 1.1600728 4.0346107 -0.81862223 -1.8151934 -0.97515583 0.9560157 2.5324388 0.7414355 3.1621277 2.2404523 1.3919946 -0.8009827 0.6441801 0.6797681 -0.40800232 -2.605505 0.022823893 1.2888769 3.5472286 0.89766943 0.75336105 -1.9995483 0.26810592 0.91285 -2.0335884 3.55043 -0.85101247 0.8682896 -2.2450264 0.5118356 5.0561647 -0.5059058 -2.4452877 -1.260214 0.09660601 0.22782423 0.9626398 2.245497 -0.21676883 2.7356734 -0.47984532 -1.9626253 0.29383692 -2.0428693 -1.3873572 0.53702545 -0.7607718 0.23967001 -1.1867168 -0.33905867 0.76006585 -4.441171 -1.4410844 0.09928037 -0.41605687 -0.015512883 1.2657927 -0.1546908 0.5761219 0.58598804 0.34658888 -2.8904068 -3.9485888 4.16506 2.88845 1.4664997 2.1308398 -0.7301947 2.3449183 -1.6337276 2.621683 0.85424143 1.2239176 -0.72013044 0.5557883 -3.9494812 -2.8108654 3.2221096 -0.93893725 -1.4744292 -0.65491825 -0.625615 -0.40930933 -0.3168528 1.5519754 0.44913483 3.4538772 -0.4166543 -3.8512998 0.18292144 1.5130196 -0.4177408 -2.5707183 0.47946146 -0.58227015 -2.4950738 5.81789 1.7814313 -2.1533318 -0.16682014 -2.2468085 -0.16095227 1.2843224 -2.4487476 2.2038405 -2.9098792 1.292471 -3.7948885 -0.16981073 0.11831637 0.40311837 1.411852 -1.1644148 -1.8697639 1.0141579 2.153477 -4.143497 2.3289745 0.26564372 -1.1935763 3.676057 2.4313715 0.1159291 -1.0692018 -1.0458167 -0.06648418 2.4727356 -4.0960827 -0.278286 -0.6463154 1.6149788 -1.8716775 2.5874083 0.15239346 0.6185447 -0.35266992 -1.3432765 -0.8752901 0.61479205 -0.7572368 -3.2495315 3.6159813 3.325957 -0.014243148 3.5607827 -0.5522959 -1.6853439 0.6525219 -0.78154737 3.4791186 4.044267 -4.4910436 -0.61177 -0.5311522 0.4536839 -0.57341737 0.9235014 -7.1361446 3.0459342 -0.50747085 2.4098167 1.9784236 2.3722532 1.0671518 1.5949833 0.81464374 0.59608835 0.589831 -1.570749 3.0556152 -0.45810306 -2.886366 -0.34406367 2.888045 -3.8038778 -1.3830471 2.7618654 0.45410734 -3.9912817 -1.8119451 -0.93197685 1.3079067 3.1038234 0.1755698 -1.1112894 -1.4587889 0.9814133 1.9725175 1.1401137 -1.4189664 0.09119011 2.196571 0.60389924 1.1219823 -1.0913908 -2.6702645 0.66318196 0.33745274 1.3981184 0.4149576 0.049208805 -1.2797198 1.2144263 2.2658255 3.8852959 -3.8558724 0.8432253 3.129177 -1.8622915 -0.34489748 -2.7369006 -1.9556084 -2.1146035 1.6805428 0.5293738 1.6556838 -1.1194248 -0.31118166 -1.4588629 -0.8066467 1.5297844 2.140584 -1.4581258 -3.6008272 3.593256 2.5110617 0.6767025 5.1566443 0.6365862 -1.5649759	Hexachloroiridate(2-) is a perchlorometallate anion having six chlorines and rhodium(IV) as the metal component. It is a perchlorometallate anion and an iridium coordination entity.
24883420	4.233533 22.206875 2.7051444 -6.753045 8.164701 -25.810808 -5.0707865 15.6598425 4.992692 12.395922 15.4353895 -13.402438 -0.6115966 10.897624 8.118015 -8.06284 9.002528 -2.0277524 -34.434082 16.9688 -20.319647 -17.94495 -19.068623 -16.752728 -15.217999 4.3079414 4.4518642 17.268074 -6.6643057 -15.7045965 -0.4915415 0.37192822 4.964006 16.475002 17.78818 9.658845 6.3284345 17.87275 1.0148296 2.101516 -13.7601185 4.3347034 -4.226483 -8.236768 -17.744486 -0.9200698 10.603715 -1.3412632 -2.6470666 10.8808 21.955612 -1.184631 12.0343075 10.849005 16.498093 -4.902369 2.2884393 -2.0199714 -10.681411 -12.368532 4.8829036 -9.087396 11.962873 14.919484 -7.27665 1.1141257 4.8729467 2.6075668 3.321421 5.5669165 0.19965719 9.263392 -21.731308 9.230266 -1.441993 3.08607 -19.599176 9.601663 7.416843 9.497507 -6.9424486 -10.06146 -0.42975888 9.116687 0.71709526 -4.308577 11.501203 4.4335546 16.401148 -9.319518 -5.8914027 -5.2626762 6.2002063 6.184209 -5.1958723 -0.15158948 14.542279 -3.224422 2.2094164 1.8764039 7.88169 7.0972466 -12.652916 -2.5099134 2.445675 -3.4327948 1.2056947 -2.903819 6.9040537 20.84028 -18.133682 -7.219867 -12.328665 -3.0337842 15.547322 -5.2995443 -0.73230857 2.9648976 11.784527 14.095981 15.356157 -2.4889987 -25.79484 -1.1918811 13.936744 -21.366064 29.632215 14.29397 -3.962919 19.947098 13.447923 2.5820377 -20.12036 21.266893 27.12997 1.7191683 4.7705 -3.3706331 25.058752 19.103374 -0.90992796 -6.702092 3.927269 16.784195 29.32201 -22.7671 -6.7811685 25.243452 -25.084991 4.7859254 19.579678 -1.9219884 -26.4709 5.198131 -7.3591213 4.281192 20.183708 17.875021 21.689037 -15.7513275 -13.232507 -0.69159174 -24.212204 -8.836839 9.706821 -12.139574 33.45817 12.338452 -16.927654 -5.8075576 5.6107783 8.51036 15.947349 -6.7910175 3.824139 -7.529894 23.586872 8.799462 -3.0560534 -2.3482175 4.9703984 -3.587608 -7.0402803 -1.5335338 15.726317 1.4791942 -4.141169 -3.7346833 0.6135444 -3.3189466 17.685312 7.4113693 3.3842797 -5.916204 -6.7362156 6.026729 3.4226513 -4.8030806 -3.6137455 -2.8814127 -6.816308 -14.243301 12.2531395 17.294384 1.4355803 4.9059296 3.2565331 -3.9674387 14.5030575 14.934526 4.1296296 8.085995 0.03650314 6.237778 3.3772924 13.325528 -6.689088 10.156866 10.282686 -2.3699937 -2.178128 -12.77847 -10.264836 6.233339 -16.576897 -9.888546 -1.5942073 1.2975388 3.4630554 -4.2472177 -0.9629942 16.218294 -6.4292626 -5.3189564 -1.981993 2.4465275 14.249988 -3.7878602 -1.8651794 -4.9363866 6.4876614 -0.5057177 -2.6132386 -4.85044 10.716026 -4.2352357 2.661706 -8.881267 -5.3232307 -0.5872766 13.771386 10.524296 8.063144 -0.78876454 -5.641868 8.495039 5.082092 -21.720896 -3.2587218 -4.1844244 -4.4638357 -9.070288 -7.1664834 -1.059409 2.8061705 -4.714272 7.9716196 5.1775913 8.601517 -3.4457364 2.6363907 5.695681 13.963748 0.29426283 25.59534 0.68282914 -1.2070894 -10.419165 -0.487628 3.1789253 -0.38957524 -9.835284 -9.001521 4.367749 12.847488 -11.694095 2.138576 -6.2522254 9.5837 -7.4678836 14.850073 -4.9037457 16.58648 -6.8651414 2.4639287 -18.187305 -2.581022 9.11491 5.601219 7.986219	N-methylanthraniloyl-CoA is an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of N-methylanthranilic acid. It derives from a coenzyme A and a N-methylanthranilic acid. It is a conjugate acid of a N-methylanthraniloyl-CoA(4-).
522255	2.1577375 3.1064675 0.94664687 -4.078251 -1.292736 -1.1580405 -2.823225 3.4245703 -3.1742642 3.8268082 3.4814253 -2.993644 2.2648892 -0.35006246 -1.2840083 -2.257621 2.6546168 2.0696871 -4.369823 0.48916802 -2.4029794 -0.56219316 -0.7596298 -5.8121014 -2.5487678 1.2074952 0.33839098 4.9829745 -3.6074002 -3.0815651 0.1345138 -2.665732 -1.5803591 3.4462216 4.555935 2.0596852 -1.9115857 7.3083196 -0.67385554 3.461497 -1.0213709 -3.5486133 0.20931226 -1.3414323 -4.165647 -0.986059 -1.4259535 1.3189535 -1.3534818 3.5598273 4.198321 0.91199744 3.1791468 3.689382 2.1607618 -2.2961972 0.28844705 -0.14016448 -0.14293288 -0.7088654 -0.79513395 -4.7862997 -0.7842936 8.037847 2.87192 1.0180624 0.1670071 -1.5539038 4.003483 -0.62354887 0.48075348 -0.48087493 -2.7210379 3.2020228 -1.2061152 0.1793379 -2.695995 4.1424675 1.5633961 1.9207119 -3.902551 -0.5857817 0.028776824 3.9823833 1.2842324 0.15207134 0.62056166 1.9065298 6.6979785 -3.3370109 0.2955265 4.613044 2.9731038 1.086822 0.42326063 -1.0993708 1.8210623 -1.1691569 3.215754 2.883321 2.5914125 1.2308269 -2.8793805 -0.6189361 -6.1039577 2.5821736 1.3090706 -1.2746247 1.6072559 4.5861635 -1.7409067 1.3578494 -5.505791 -0.62616575 -1.4962466 0.04747486 -1.8020929 1.2794892 3.1945865 4.3653984 5.1470857 1.1659403 -2.1321177 -1.0115885 2.2645288 -7.561692 2.9336307 4.1638603 1.0024003 3.1099038 5.3081455 -4.4064913 -3.2508087 3.0009277 3.9239721 -0.9077111 1.7056992 1.9949952 7.347026 1.1855102 -3.7861004 0.7187705 -0.54420495 2.2511911 5.7149754 -8.29481 -2.6422145 5.4723287 -5.516567 1.9479249 0.20457011 0.36651337 -4.6758275 2.3201776 -0.8859856 1.3619236 2.287553 6.8145456 8.9938135 -1.2159736 -6.4424767 1.9212335 -2.968896 -3.8367333 2.9031687 0.5262426 3.344894 5.527855 -3.189037 3.9847603 2.4430354 4.0247054 -1.5419033 0.2876318 -1.0599328 -0.8272259 7.9464617 2.6807508 -5.214237 -4.890418 1.8269156 0.6937921 -1.9396513 1.1067991 4.8217835 1.4898345 -3.2706678 0.30518252 1.881242 3.6448693 2.1933355 6.801978 -0.9418167 -0.6566216 -0.03342074 0.87500817 2.5366209 3.2019448 3.1866565 1.6683761 -4.402842 -0.8371965 2.2993762 2.4633284 -0.7327912 -3.9684567 0.6653801 -0.17152213 0.29659516 1.6787105 -2.6690784 0.7699288 2.5890002 -5.2564497 1.3529932 -1.0111072 -3.0446541 -2.8156006 5.520393 -0.65712553 -1.4131101 5.039831 -3.3378232 3.7984796 -10.60767 2.5142267 -2.5297668 0.8740764 -3.307397 2.4368484 1.0009911 0.32364744 -0.8690396 -4.3832297 1.1868359 1.5372205 6.610853 -0.62464726 -2.3315938 -1.0678464 0.036644388 -0.5722521 3.091972 -1.8857824 0.49009073 0.99228746 1.638351 -1.386325 -2.08887 4.0558143 3.0221786 0.1352164 -0.38947517 -0.9887289 1.8932871 -1.9483293 3.7284555 -4.351858 -2.7473369 -2.573639 1.1268244 -2.35365 -1.9547663 -4.0416274 1.6394264 0.2058623 0.7797084 -2.3979843 3.787362 -0.886806 -3.4298582 -2.1207833 1.9751058 2.070131 0.5778716 4.2738957 -1.3269188 -0.2775416 4.039024 -2.939258 -4.9743814 -0.5773713 -3.013938 -0.40154377 3.852683 1.5342563 0.80622387 -2.9355662 3.578555 3.290167 4.7123814 1.865479 4.443513 0.963969 2.4621632 -2.7072866 2.848625 0.026845574 1.042622 3.7182016	Ethyl 9-decenoate is the fatty acid ethyl ester of dec-9-enoic acid. It has a role as a metabolite. It derives from a dec-9-enoic acid.
21604865	1.6492398 5.98254 2.8181052 0.07898733 0.5377086 -11.34002 1.0665672 1.9870872 6.341937 2.9340975 1.6882195 -3.6545713 -4.553314 4.107818 1.8067629 -2.3010361 1.8978307 -2.93205 -12.089568 5.408076 -4.691329 -8.388707 -6.7188005 -2.5549982 -6.4077044 2.0890594 0.5006812 2.906209 -0.28638554 -3.648593 -0.54682934 -0.7022143 1.8549476 4.4173856 9.129431 0.7510494 -1.1366634 5.1418796 0.48124033 0.08504688 -7.119402 1.7909155 -1.2573965 -0.72696745 -2.8099704 2.0425172 1.6755552 1.5085051 -1.750074 6.7695785 6.096754 -1.9919038 5.489569 1.197907 8.341234 -0.74929684 -1.9278679 2.5579684 -3.6994972 -1.6158895 3.4857202 -4.1340837 0.8236179 3.3185437 -1.4375678 0.4673779 2.2251024 1.9848827 0.34159002 -4.352413 0.9612694 2.9463332 -5.204544 2.1068354 0.65129995 -2.0978699 -8.340606 4.8962755 -0.29049325 0.56372553 -2.8417637 -5.2372255 -2.8101912 -0.38845938 0.57732224 -0.4655752 6.62305 2.428329 3.7555676 -1.0860778 -1.0210366 -0.51482207 0.5143282 0.17130886 -2.0506568 -0.7094322 7.226251 0.8624514 1.3787161 -1.5426246 5.1526346 1.0963377 -6.936598 -0.6621461 2.5056832 0.39545792 0.6372003 0.34288776 2.9717774 2.6837652 -4.9281216 1.4786495 1.9197301 -0.658929 8.320172 -2.8327086 -2.0028987 -0.2006411 5.8939943 3.121939 6.6244726 0.11359231 -9.2255 -1.5344517 2.6286492 -9.192002 8.031635 5.3627415 -4.5736423 5.0033135 0.70004135 2.2885044 -5.739456 6.729323 11.078179 2.1897943 5.7347455 -1.559314 7.613521 6.0572677 -1.8611435 0.15824878 1.2102977 2.5112455 10.900669 -3.5164006 -2.7387085 8.866974 -5.792201 1.3818175 5.752034 2.1984327 -6.6768355 -0.5051554 0.26604554 3.8098273 8.868005 5.5343704 8.619434 -2.1803246 -7.604524 2.120967 -5.2318964 -1.0005417 2.7524116 -3.0341935 13.047254 2.9184148 -6.538268 -0.28254315 4.9315214 6.5004563 4.5025673 -1.9106381 -1.562192 0.17513168 6.892982 5.3301005 2.425936 0.12547992 -5.198152 1.5367671 -5.2054677 -1.3800756 0.17978966 -2.270334 2.837508 -4.1916695 1.5833151 -0.87410724 3.1577103 4.622528 1.4882419 2.804534 -1.3824633 3.4900858 1.6600447 0.21188672 -1.7512863 0.09752198 -2.405741 -1.6512988 3.8724284 6.6792502 3.3722851 1.0859488 -0.7817593 0.77924097 2.2971435 5.5286527 1.1836181 -1.0194918 -4.14296 -0.8684653 -3.4398878 2.8190992 -0.49818125 1.5216789 4.9226136 -2.4635289 -2.2047372 -2.5107105 -0.8738129 4.80213 -1.9247177 -6.580318 -3.6848166 -0.13425179 1.7913636 0.18039954 0.11819552 2.632686 1.2951598 1.9349144 -1.3974797 -0.5443392 6.7907915 -1.7834988 -4.4488964 -2.761202 -1.2174774 -1.2594242 -1.3121724 -1.2607112 6.082584 1.1283292 0.2934866 -2.2025855 0.24561298 -1.3094803 1.8228574 1.3337091 -2.3991652 2.2722611 3.1507206 5.027204 -0.62914073 -7.699863 -3.294273 1.4342307 -2.7883165 -1.6979444 1.8331087 -0.21261448 1.9009917 -2.0533512 2.7537866 1.0150206 3.66394 -0.63143206 0.6399808 2.1103442 2.5055227 -1.8892854 8.051616 7.5783095 0.71552765 -6.049035 2.758942 3.4999819 2.7828493 -3.6783211 -1.7298962 -0.8273955 4.5023427 -5.301002 -1.6352139 -3.521173 4.5471387 1.4775954 2.9324234 -1.9930553 7.365278 -1.27042 2.2005038 -5.6329503 -2.448256 -0.056313902 4.022423 3.2137706	Beta-D-glucose 6-phosphate(2-) is a doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of beta-D-glucose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of a beta-D-glucose 6-phosphate.
21121406	6.878008 4.6338596 -1.1585536 -2.8428519 -2.6273994 -9.221699 -4.909019 2.4395087 1.6137736 10.745447 8.416404 -8.997572 -3.3516564 9.880411 2.5730526 -0.76208234 7.608394 -3.5639653 -11.843519 6.6783605 -10.857297 -9.287364 -9.566981 -3.834905 -9.70057 4.0417504 3.41101 16.276606 -3.697951 -6.6283092 -0.1813381 1.7460601 -3.1325595 8.859304 12.374792 0.3842854 -3.4254432 7.0592637 -7.4203987 0.2354374 -7.4417653 -1.0689507 11.693508 2.0162232 -4.990728 -1.5322607 4.624784 -1.1190109 -3.2604375 8.228018 5.574863 -3.264012 7.9611564 -0.64553845 2.4343467 5.5711517 -0.7884705 7.6123943 -2.3975458 -2.121263 7.5300694 -7.64373 -2.5213683 10.760916 -5.092706 -2.9210851 3.0450659 4.8902135 3.15754 -6.0491223 -4.382158 1.862454 -6.431156 0.70206046 3.325818 -7.3437862 -5.048064 11.106615 5.6168303 5.476658 -3.0768929 -3.152257 -2.8333366 9.181292 2.2794847 -8.176232 4.572588 -2.8986704 14.426069 -4.117603 5.2897997 -1.0658083 -4.767763 2.4473865 -3.6655283 5.7662144 1.8098752 -0.19747114 -4.311522 -0.46660542 -0.025205374 -5.9235535 -11.02677 2.2575462 6.0595455 5.3932533 -9.544571 -7.342442 -4.785875 9.391507 -13.718663 3.5112875 6.639341 -1.7736969 8.553662 -6.5140333 -0.793512 0.7119472 5.671825 12.016813 7.170819 3.6213112 -7.549022 -3.9791114 7.4530034 -12.578796 12.231974 4.125643 -5.3954105 8.37847 5.752769 0.3256348 -9.679707 3.8913615 8.072895 0.28290012 9.585337 2.561575 9.835427 8.004012 -9.0215025 1.8657618 2.7247944 4.7429533 4.7989297 -3.6799467 -9.164244 9.21298 -5.362801 0.24421328 -1.0574481 -2.922806 -5.099718 0.37192225 4.7284985 -2.4147792 8.079862 5.0570865 8.798619 -2.2352686 -8.892046 1.4902768 -9.568387 -3.2092073 -10.929407 -3.2837923 10.335247 2.9180496 -7.746674 -2.9859812 0.6333089 5.5511136 2.1311016 1.5615604 -3.5675926 -2.3488061 4.221569 12.891788 -3.9975438 -0.17744198 -3.340006 9.44631 -7.805352 0.8881758 5.5983825 2.1072786 0.88771707 -2.4910789 4.325113 4.8458033 9.323432 10.613242 5.355913 -5.746483 1.3343685 3.4455152 7.512502 2.3311834 2.782342 4.2641077 3.2547543 -0.62554526 9.146222 9.4542885 6.355826 5.6682734 2.5009084 -0.4235994 2.6780188 8.102415 -0.6796189 -2.708237 -7.8073397 -5.858239 1.4763641 2.7225814 1.8129661 -5.4936285 -2.2900286 -1.6272029 2.8266673 -6.575761 -5.317999 1.9001501 -0.733933 -10.341358 -6.2791796 2.2182245 -0.0928576 8.010068 -0.24654014 0.09294529 3.5264478 2.39092 2.3496408 3.041912 7.063607 0.79550356 -1.9760863 -9.06453 -6.3313246 -2.5106575 -4.090543 2.232061 -4.4874115 1.9000851 1.0078087 3.549656 -3.8806312 -5.4947567 4.5690207 2.2517304 -1.7041695 3.9264433 -1.3598735 7.5468507 5.1775484 -6.563968 -1.2685298 2.5698647 -4.8718452 0.6699835 -3.025846 1.350661 -3.4980712 -4.58666 2.724561 -1.908377 7.242052 0.8370219 -2.056156 -3.3691251 -3.2758934 7.092193 11.78816 1.0950861 -0.4154373 -4.513717 0.27905062 -7.803515 -8.441581 -4.8434715 0.29696107 0.6590203 5.292082 -10.777257 -10.513446 -2.7780848 12.993494 5.0697384 5.5773454 -3.152792 15.025737 -0.64220643 -4.140578 -13.582241 0.44326156 -2.15775 4.682541 5.8163476	3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid. It is a conjugate base of a 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid.
121232680	0.073357224 5.6139655 -1.7959406 -6.576151 -1.733808 -8.244265 -3.2995825 5.396038 -2.0921457 1.8734858 2.9650748 -7.639226 0.6367522 1.1070894 0.44868642 -2.6867337 0.50035894 0.8858539 -8.500968 3.5605881 -6.0539203 -4.1522408 -1.4036399 -9.39865 -2.0611258 -0.41786692 0.6593061 7.07671 -4.2399178 -6.3890905 -0.4795859 -3.7278545 -0.007224899 5.873538 4.0216484 6.3095183 -0.11543871 5.431182 -1.316323 5.203221 -3.1756055 0.99587786 0.39318037 -4.6395736 -6.893821 -1.1977464 1.7570653 2.010269 -2.2143564 5.8858237 7.5875273 1.0553408 1.680807 4.864014 2.4042146 -3.126527 -0.5521494 -2.315882 -1.1397674 -1.237565 -1.3652412 -5.9497347 1.7500092 7.665738 -2.3661046 4.590071 2.7887712 1.2655282 1.5780553 2.3930416 0.54053265 3.9050107 -5.8810678 1.1103561 -3.505139 -1.4776413 -6.3273697 5.502993 3.7931316 7.278698 -3.2953 -2.359035 0.42829782 4.4654503 0.80586684 -4.2223086 0.04481087 1.9683082 9.677176 -1.9050459 -0.54825574 -1.6434431 0.83935153 2.6446612 -0.14861776 1.9859552 1.3557806 -1.1017364 -4.1694875 1.4005172 0.17168571 -0.040786594 -4.8210754 -3.1425247 -1.1174008 0.31888622 -2.6611865 -2.4626887 -0.4744594 3.8916068 -1.5192198 -3.36889 -6.5630646 -0.6502453 2.6136172 -1.7427769 1.928399 4.5232043 3.0369828 7.1199093 3.7238717 0.66211015 -5.4248614 -1.4692314 3.5419216 -7.112756 8.148518 8.322011 -0.37640166 0.5276104 8.74209 -0.4340086 -7.9025955 4.52995 5.815203 1.6419702 -1.9701833 -0.8325549 9.378016 2.4893367 -3.4524748 -0.3616769 -2.3551424 3.4163628 9.638088 -12.012896 -3.1508045 4.4321537 -5.181443 2.0283113 3.7271442 -3.5994604 -9.517246 3.6320417 0.54089904 -0.11996875 6.13235 3.6683972 6.3019257 -3.9062972 -6.089352 -0.13562474 -2.9454865 -4.7009726 2.513914 -3.878223 10.468138 5.6555166 -6.6769357 -0.060220987 1.3499159 4.2366524 3.12148 1.1255608 -0.24734765 -3.283703 9.568267 5.930377 -8.628722 -7.8340883 6.32321 -1.5755545 -6.674419 1.4662837 5.0002136 3.0876107 -5.207429 2.634719 1.2703251 4.7039614 5.375013 5.3140974 -0.036242664 -3.407077 -3.3835464 -2.3890128 3.649452 3.1904507 0.8976538 -0.21238205 -5.615176 -3.1198654 1.3632299 6.2793527 -0.97979826 -2.0697644 4.239378 -0.97704005 5.4032893 4.2328696 -1.4068497 1.5753778 0.6452322 -2.1645627 3.6855507 0.97280496 -5.0767565 -0.47384048 6.471634 -2.3701289 -0.98857623 0.62487566 -7.743122 2.0444932 -12.287706 1.0669578 -1.3273032 3.0267568 -2.682949 2.179444 2.870331 7.0816693 -3.640057 -3.5779538 1.4254358 0.54682714 3.468318 -0.5465553 -2.0150495 -0.9361629 -1.5682856 -0.5663452 -0.2526686 0.42835337 0.68937576 -3.265709 1.2232163 -0.6841443 -5.0353727 1.9664487 5.699275 2.8488195 1.0514525 -0.2185372 -3.023379 -1.0419875 4.2754908 -5.0092287 0.7065362 -2.030589 -0.023583308 -3.652795 -3.2122214 -0.732611 -0.76179516 -0.12034639 1.3268224 -0.18760638 3.1645625 -1.2801995 0.84251213 -2.6271474 2.6393018 6.958818 7.7742023 0.30707473 0.21300068 0.5789478 0.103298336 -2.0102603 -6.871437 -2.361306 -1.709449 3.1878226 5.681575 -0.8979453 2.074323 -1.8917081 4.166833 0.98117465 7.421123 0.63037485 6.4822936 -4.434534 -0.14548923 -7.662389 1.911398 -1.0464141 2.963093 6.0083857	Mono(7-carboxy-2-methyloctyl) phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 8-hydroxy-2,7-dimethyloctanoic acid. It is a dicarboxylic acid and a phthalic acid monoester.
901725	-1.7951318 5.464289 -1.5360698 -2.4263031 -4.2387686 -5.0527267 -2.6541898 1.0880712 0.68430054 2.5146196 4.439849 -3.3002145 -0.6777822 4.1981754 1.6874186 -2.25839 3.711568 0.37398785 -7.9548845 1.7482752 -1.7126706 -5.1441393 -2.496601 -0.8148311 -1.0860665 -1.7399302 -0.9143663 3.648146 -1.2195642 -4.901021 -2.1778624 -2.091446 1.6593163 2.4503524 2.1986117 2.9017098 -0.92652774 3.106395 -1.0731437 0.22794491 -2.3629463 2.4368372 3.0080628 -4.825238 -1.0659658 -0.40291014 2.3488111 -0.7768113 -1.6232679 0.7687203 3.5988202 -1.7036693 0.86136967 1.1259077 -1.5886116 3.8709147 -5.3383083 -1.1298494 -2.137349 -0.18133815 1.3248192 0.8469453 -2.6580024 4.0719004 -3.2679899 0.9736587 1.7122437 2.9996 -2.5687492 2.88555 -1.2050396 1.6980985 -2.5243669 0.9679 1.959966 -0.28229514 -2.5383155 6.2733765 3.7258239 6.5736537 0.75629336 -2.6564088 0.76354957 3.6616178 -1.2443056 -2.7283313 1.4055965 -2.0167463 6.4139295 -4.130591 0.46963573 -2.9355872 -1.7228329 -0.36616567 -1.4983025 2.3279817 0.52020204 0.8208079 -4.657017 0.9445906 -1.3346759 -3.6677766 -5.761012 -0.5253905 5.882246 -0.105602756 0.66705716 -3.0654113 -1.251345 1.8821931 -2.1467197 -0.91286856 -0.42668155 -2.4097168 6.4039288 -0.6217779 1.3502128 -0.87346596 0.114757925 4.4867024 -0.9930378 -0.25553298 -5.216129 1.1680555 3.8679838 -4.1963763 2.6084816 3.5013769 -0.7105255 1.173032 1.8947474 -0.31484315 -6.0757704 -0.02247402 7.698682 3.2509403 0.6136763 -2.1173315 3.0256817 4.832125 -1.1324694 -0.57352376 -3.024764 1.6055074 4.570037 -4.2757277 -5.019938 1.0853317 -2.5852585 -1.2329781 5.3700614 -2.4926102 -9.773143 2.236735 -2.0116677 1.9260244 3.2824702 0.7933555 -0.54728794 -5.070332 0.39088947 0.47780398 -3.5850048 -1.207471 2.349288 -2.7218728 10.033538 1.8418479 -4.571498 -2.626746 -0.12991108 1.1428416 3.9141488 -2.9147782 0.4353645 -0.6941167 3.9477377 0.23009196 -1.6543121 2.0696464 0.16303465 -1.7511947 -7.479222 -1.5090529 1.7426733 -0.1265498 -6.780697 4.4441233 -2.0889783 -1.6503536 4.139693 1.1806982 0.3676703 -2.4371397 -1.0751184 -0.70950764 5.8595862 -1.1925654 -0.11465118 1.3255026 0.49839622 -5.2225904 0.9154048 3.8022513 3.0341072 1.8188412 1.7964854 -3.1361194 5.2388864 2.8195047 1.3011441 4.0511627 0.12644297 -0.989545 4.416885 -0.8431126 -0.41565958 3.1273322 0.5206863 1.1711576 1.0019612 -3.9683764 -1.1721345 -0.9637864 -4.2422695 -0.93702555 3.0080757 -1.9970454 1.8018037 -1.9286402 1.91923 3.6546183 2.6355336 -0.7354141 -2.209166 -0.86133015 -2.3547451 -0.09041464 -0.77279735 -3.3660095 -0.7429191 -4.90204 -5.1571665 1.2390018 -1.1731013 -4.0746207 -0.04320019 -0.009878015 -2.911605 -1.1904143 2.8071613 2.0694478 1.8660582 1.1871669 -1.6870195 0.04239045 1.4368602 -0.9695145 2.9231997 -2.0919394 -2.973814 -3.6671305 -4.3699493 2.8441136 -2.62865 -1.9326694 1.762867 0.60695624 0.03689765 -0.91240245 2.84713 -1.949658 -0.9819424 7.337443 4.674494 -0.8245384 1.8332746 4.9068627 -0.6808334 -2.7325764 -6.3547916 -4.7131453 -3.0291622 5.149329 2.0979867 -3.6255252 -1.5078776 1.2910933 5.29797 2.7286234 0.8923125 -1.4556947 7.0829506 -1.4996204 -0.4077505 -4.2415543 2.7234387 0.3264639 2.4574008 4.5258045	2,2,3,3-tetrahydroxy-2,3-dihydronaphthalene-1,4-dione is a ketone hydrate that is naphthalene-1,2,3,4-tetrone in which water has been added to the keto groups at positions 2 and 3. It has been used as an antiviral agent in nasal ointment. It has a role as an antipsoriatic, an antibacterial agent and a topoisomerase inhibitor. It is a member of tetralins and a ketone hydrate. It derives from a naphthalene-1,2,3,4-tetrone.
86289646	7.024401 19.558882 6.6704254 -12.751559 0.08501738 -20.802328 -8.030337 7.063714 -7.41441 12.6749735 19.135506 -14.707839 2.2722511 2.859973 2.0701184 -7.5328045 8.241497 9.852065 -31.848463 6.7919645 -9.064115 -11.06385 -2.4544704 -22.31148 -13.964403 13.169088 3.1447113 23.381834 -10.155759 -14.397098 1.086522 -10.745575 -4.7861223 14.035142 30.378548 12.42608 -5.3207197 26.288015 -1.1295459 11.95055 -6.5068808 -16.31286 -5.3551097 -7.413348 -21.063744 4.419576 -1.713543 8.428922 -5.7883477 18.120136 21.660404 8.578968 18.441254 10.639327 16.052176 -13.741141 -2.453184 3.3123627 -3.3180065 -9.036047 2.0242226 -23.765347 0.9035739 27.515678 5.413521 3.0079887 4.3414216 -0.43313706 10.486674 -15.45611 4.6406193 0.023687549 -15.290547 9.999323 -3.1908555 2.6529505 -14.074307 20.433853 7.0217 6.0132766 -13.66145 -5.087483 0.42034912 18.013851 4.944353 -1.0078002 8.424534 5.846494 26.638788 -17.28241 4.6922817 7.1723676 14.692254 -3.3676922 -3.9671378 -3.2785826 9.253419 1.1947006 10.091667 8.570592 14.734699 6.7343554 -17.008955 -2.6772785 -13.448262 10.301681 1.77138 1.1751553 9.65931 18.608526 -13.654536 7.174717 -18.075281 -6.6121244 6.775901 0.115217924 -12.826799 12.871783 18.544409 20.120014 30.966537 3.3894699 -8.70168 -1.599147 16.11231 -43.401672 24.73927 30.247753 -9.3451185 23.96362 21.294888 -11.794294 -13.843978 13.561362 27.267427 -4.8693037 11.158763 1.0189253 31.284346 12.298441 -12.060439 0.8911393 3.8433053 9.354564 29.960846 -33.32493 -10.702487 28.446218 -23.024689 1.1011698 7.721969 1.0999551 -23.128397 5.2390847 -6.6983476 8.4890375 15.522451 24.152323 38.41522 -8.236749 -29.84216 10.1461 -11.737087 -12.505173 19.252848 -0.65265024 21.633236 22.244738 -16.010849 13.000354 11.241737 22.215591 1.1016932 4.0977087 -3.7157595 2.0311382 30.704481 12.53523 -17.932203 -16.402327 -3.521904 5.30988 -13.661812 1.0502093 14.052633 4.5394607 -2.295322 -4.167288 10.29098 13.543741 6.3217225 28.75067 1.3445175 -0.70550835 2.2209854 9.324687 10.163996 11.8092785 8.875143 5.227119 -8.2951145 0.21535195 9.275866 9.45639 9.188354 -9.6217375 0.90166724 -3.242877 5.414122 5.015946 -8.148549 1.1059784 8.162973 -18.754713 0.3774248 -1.7089183 -5.5389977 -7.8054338 21.199574 -10.139003 -9.087531 14.286374 -12.41019 13.308095 -35.408005 1.7997392 -17.29309 -0.77081203 -8.15019 11.921816 8.582515 6.559006 -5.4325175 -10.188575 3.3110766 1.4940276 29.373005 -4.66888 -17.661531 -8.520946 -5.355869 -4.0163884 4.2921987 -6.427076 8.1636095 8.736401 -0.55901337 -4.091714 -7.43124 19.476908 15.962427 1.013304 -4.939724 5.383697 10.72272 -2.9875875 15.346369 -18.289148 -17.296366 -6.294147 4.1572585 -12.025731 -2.3269317 -8.841185 11.840881 0.26773748 9.583052 -7.8830314 19.482796 -7.6073446 -10.163185 -3.9548142 2.757221 3.3312411 7.5057244 33.347923 -5.605357 -9.364787 18.970034 -5.4033747 -8.47899 2.4686031 -8.875629 -1.2532673 20.856949 9.032465 1.8689754 -13.17963 16.436302 14.037636 14.472943 1.6562483 19.786438 -3.3300862 11.258421 -13.928775 5.6749835 -0.29318017 8.238478 8.918276	1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol.
122391344	4.4648733 8.454021 2.2808588 -4.431904 -2.9774 -7.054677 -6.365568 0.49817985 -9.436624 9.247826 14.045628 -5.8197756 3.9155982 2.836901 2.847262 -4.904422 5.991748 5.3908763 -13.098762 3.8357477 -0.96882296 -2.707074 -1.9079068 -8.083314 -6.5010357 6.4850526 2.4637105 12.654749 -2.9810858 -6.857688 -0.5269495 -7.17948 -3.9621727 4.937662 16.280804 6.1423435 0.035237767 9.41127 -0.034416854 5.168843 1.0669792 -8.506132 -1.4750929 -1.0280874 -7.912335 3.310659 0.22610566 1.7490559 -3.5258546 5.592298 9.679614 4.4859085 8.88723 6.4552927 4.5857153 -5.153067 -2.298138 0.9124676 -0.6932262 -3.788152 1.2560654 -9.1162 -2.4312906 11.74282 1.9536259 0.36420184 3.5207815 0.5554275 5.67032 -13.000143 4.6078377 -1.8655016 -4.5949073 0.3745914 -0.6123821 3.3212345 -4.953769 9.460213 3.173336 1.9897779 -3.5160444 0.17487773 2.8872833 10.468536 2.5347962 -0.2485302 -1.3432286 -0.36653784 8.4177885 -9.462537 2.1381168 4.0241356 8.302483 -3.1945865 -4.269725 -1.335713 -0.26763946 1.8529884 1.5190864 1.6695695 4.3905964 -0.19882402 -6.57411 -0.5571031 -6.8010855 6.4235477 -0.1694874 -0.58798325 4.8185234 7.30601 -5.1207733 1.1102194 -11.182494 -5.754355 0.51365316 2.2820911 -8.279504 7.193419 8.193233 9.380968 15.536807 -0.30430537 3.8730145 0.40704754 11.131369 -21.70923 11.347687 13.940036 -7.018015 12.0345125 9.854245 -8.024015 -5.575491 3.9852514 10.38681 -3.1680236 5.60305 -0.3464129 12.06185 6.6638346 -1.9460969 -0.7072847 4.1012826 6.1013927 10.397781 -13.890176 -3.260718 11.450131 -8.64916 -1.785025 -0.63867027 -1.5680753 -12.462637 0.95089257 -2.2756248 1.8610644 0.9244269 8.373288 15.184454 -4.6624837 -13.451752 6.442332 -1.5519569 -5.51209 10.044126 -0.22786869 4.0400276 11.614886 -4.811414 5.2441754 0.0195272 7.066537 0.54139775 3.811946 -0.108953126 2.385048 11.750898 3.561514 -4.3350434 -2.6419437 -0.26962388 4.4239774 -5.0987105 -0.2068282 7.2320833 0.6448753 -3.7391837 -2.632368 4.3035235 6.303556 2.2677279 10.061372 0.9934125 -0.23047327 2.1208334 7.6014595 6.751342 3.7337875 5.893867 3.2488942 0.50529826 1.7115227 2.8889594 1.7386935 5.2376294 -5.2740583 0.80652845 -6.3926864 2.0483644 -2.5973058 -3.4187968 2.247169 6.622807 -10.399466 4.0287514 -3.1268454 2.6767852 -8.454091 4.934191 -4.799175 -3.8408997 9.000465 -6.5552616 4.503728 -15.857939 3.9075782 -9.6716795 -2.7995856 -4.8468704 4.8116217 6.1384077 1.0549777 -0.07621353 -5.1727185 3.383052 0.5215917 12.296351 -4.284408 -9.91983 -7.8421397 -2.3424077 -2.0180511 0.351018 -3.050156 0.21729411 4.7432137 -2.4642272 0.3757106 -4.5783615 11.972783 10.704853 3.0089808 -2.500545 2.5333965 6.2498083 -3.8156466 10.673359 -3.4288929 -10.928029 -6.601477 4.5539284 -5.4732013 -3.8188012 -3.975974 1.5236601 1.8784702 8.103441 -3.499051 9.9845915 -2.538134 -6.2466345 -1.1070477 1.5814005 2.4555135 -0.52709204 14.135332 1.1660275 1.7912655 7.721642 -4.8680725 -7.063555 7.272928 -3.2689297 2.244307 7.535143 7.170511 0.008761659 -6.2697477 8.695251 7.84002 4.8497977 1.1048732 6.8678193 -1.1571188 5.0259075 -1.8208419 2.048723 1.2840939 1.0722939 1.8474233	(4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid.
22297602	-0.03622578 5.269667 1.6347841 -1.6634451 -3.8376932 -13.006995 -1.3667849 3.8853552 5.842602 5.5622478 2.3879766 -5.6665397 -3.1759346 7.088684 3.4969628 -3.2722433 9.361957 -3.5764334 -19.130928 7.5752997 -5.5746007 -10.002791 -4.4740257 -7.7910976 -6.6914825 0.5631378 1.2754284 10.033341 -2.897723 -6.370367 -0.42325756 -0.636956 4.24274 8.771107 9.694338 4.3158875 0.1176825 8.104231 1.0243965 3.443079 -6.2253947 3.9059498 -0.5323238 -3.8982446 -3.1897438 -1.3099147 4.105294 0.47131595 -1.0728277 12.057034 7.9636593 -0.6080916 7.6500473 3.927826 8.451167 3.1107948 -2.4812531 0.4114317 -3.627321 -1.7280141 3.1726377 -8.15314 0.23418447 6.3283696 -3.6594362 0.31593624 3.6561992 4.0505276 1.8218714 -1.8081275 1.2350283 3.316723 -7.453053 4.5467796 -0.6686616 -3.5871258 -10.904049 9.891866 3.1649988 4.6933794 -4.7982364 -5.657407 0.13642022 2.7810981 3.8588758 -1.8289896 4.4161773 4.262459 8.255708 -4.724633 -2.913686 -1.8726609 1.5050838 3.069003 -0.5141088 -0.92346615 6.0431347 2.3240483 0.7518221 -1.4835701 3.1796358 -3.1449654 -7.71425 -1.9586205 3.4574766 2.3967164 -0.8645331 -0.49557108 3.3129492 4.332563 -5.130466 1.5220896 -4.244761 -4.1470194 7.40112 -4.4303536 -2.0468628 2.7503953 6.52689 6.494073 6.294958 0.9886678 -7.465047 -5.1873302 3.907591 -14.327422 11.001646 7.1460924 -6.497235 8.583906 3.9254324 1.2285131 -9.219695 8.942426 15.473025 4.4532237 3.386098 0.2947628 11.576644 9.933164 -7.338401 -1.9048258 -0.11336373 6.5095997 17.062567 -10.94457 -4.8661704 9.631368 -9.19408 1.3827343 7.5398126 -2.1718893 -12.875407 3.2068973 -2.7145114 4.565045 10.685996 6.831625 12.786444 -5.9197803 -12.234699 2.6458793 -6.7587824 -4.4676447 4.254486 -2.803234 20.950054 9.5425 -8.039382 -0.56812096 5.914345 7.84751 7.0383973 0.34413332 -0.37430957 -1.5144482 12.168865 9.821937 -4.9451194 0.472274 0.14315483 -1.5283175 -10.027832 0.11700508 2.4564705 -1.551594 -2.6665473 -0.18003997 0.720636 0.42794818 7.6307273 3.6864915 3.1486454 2.6888876 0.31245318 4.374709 4.3377714 -0.083539315 0.17464846 0.4997939 -4.559053 -4.9771113 3.5311778 9.591708 -0.3140777 -0.8485156 -0.37696454 -0.3764459 2.8161016 5.902973 2.1472912 1.9927455 -1.8371943 -1.9510428 1.1645815 5.151541 -4.1985354 1.2903528 5.1742334 -2.9297338 -0.74452823 -3.7657778 -4.9891887 5.0483174 -8.657324 -6.011298 -0.65396935 2.7351933 2.9529712 -0.9977678 4.4396377 6.105142 1.6310811 -1.5813842 -2.8580077 1.2835301 7.5547786 -0.26565343 -7.13561 -5.022725 -1.0289788 -2.5707247 -3.4831688 -0.6642927 5.0550637 -0.7115915 3.0759068 -2.6265795 -5.07351 -0.8775865 4.892255 6.063693 -1.39006 1.7268025 -0.49030235 3.6201756 2.848127 -10.136071 -3.157847 -0.8464048 -3.0443413 -3.8554335 -0.26766115 0.75401294 -1.8327214 -2.034699 2.124099 0.33328184 4.2220683 1.498046 0.9675429 -0.29980654 3.4674933 5.5939226 12.541876 5.563273 -1.7094564 -2.2043078 2.0783474 0.9051619 -6.9486666 -3.6344619 -4.088416 1.4588478 6.885086 -6.4870143 -1.0037128 -4.1135855 10.723234 3.6651766 6.4355845 -2.017214 14.620234 -3.3824067 2.4348338 -11.312766 0.47568956 0.7407102 6.082938 5.8634515	Licoagroside B is a monosaccharide derivative resulting from the formal condensation of the hydroxy group of 2-methyl-4-oxo-4H-pyran-3-yl beta-D-glucopyranoside with the carboxy group of 3-hydroxy-3-methylglutaric acid. It has a role as a plant metabolite. It is a dicarboxylic acid monoester, a tertiary alcohol, a monosaccharide derivative and a beta-D-glucoside. It derives from a 3-hydroxy-2-methyl-4-pyrone, a beta-D-glucose and a 3-hydroxy-3-methylglutaric acid.
135926618	1.9522488 15.148484 2.1489909 -0.08020264 3.7946594 -22.688202 -0.98279107 7.836477 14.120967 5.0313277 5.7243257 -11.316879 -8.641991 15.777421 4.9734 -4.043695 4.744492 -4.2578416 -29.285736 11.612437 -12.432382 -16.018742 -15.430147 -5.3732715 -13.347959 2.5395753 -2.1209211 9.087018 0.20229441 -9.836695 1.4965619 0.058004245 3.8301444 9.738275 20.592903 1.5917213 -0.3440104 10.294127 1.4634813 -3.7720022 -10.632216 3.699061 -3.7840495 -4.767699 -8.293774 0.8825816 3.502997 3.1236658 0.630517 10.878233 14.130662 -4.8915205 9.52445 4.433555 15.13359 -3.731813 -3.009977 0.36593658 -9.260707 -4.8264685 3.4563427 -5.7519474 4.2479906 6.1234965 -6.181472 0.49329042 4.0007515 5.6298647 1.7977139 -4.4283166 1.7265123 4.289549 -14.808407 3.4807813 -0.73029184 -1.8820659 -16.98422 12.407458 3.1499007 5.199129 -7.0022283 -10.29786 -1.3412794 4.4023037 -0.037076443 -0.70332354 12.984515 5.002382 8.508224 -7.769392 -3.589324 -2.2176752 2.2233186 -0.128071 -6.428077 -0.7004641 10.904235 0.44068983 3.2910504 -2.1607523 7.478836 1.4609377 -14.653837 0.16703084 7.889897 -0.20815016 4.1781416 -0.6568608 3.1554644 10.26571 -11.735134 0.3078831 -0.7989002 -3.0758662 18.863573 -4.952047 -1.3967738 0.6914527 14.579199 8.640797 14.54806 -0.55967456 -21.700653 -2.4070172 9.190668 -18.850098 23.090298 9.814275 -7.2384567 13.567157 3.8284602 3.2306821 -16.01906 15.257462 26.369324 4.173615 10.561023 -1.922203 17.572868 16.824656 -1.376948 -4.419469 2.9077477 8.442816 22.960457 -6.3507743 -5.6447062 21.664494 -17.125143 1.3278251 13.410479 4.358674 -21.297638 -0.19442731 -2.1945555 4.8924413 19.618486 12.208614 15.903631 -8.846155 -11.126942 1.946837 -16.886719 -3.917591 6.289527 -10.063721 29.05033 8.376963 -11.0693 -2.3360035 8.036711 8.02636 10.7948265 -7.0306625 -0.0727306 -2.3126879 13.040078 6.6042304 6.3160286 2.918046 -8.097196 1.2644597 -6.271401 -4.445256 6.2701497 -6.2797985 1.4695834 -5.101901 2.0559053 -5.6466894 12.158068 6.7838817 1.8661498 1.8263448 -5.223762 5.4470034 0.5663701 -4.5658274 -3.3743238 -0.52012646 -1.7586807 -6.657772 8.371507 14.886655 7.1287823 5.008563 -0.43365988 -3.9799078 7.4030128 10.515501 3.5332026 1.6344922 -5.282488 5.2369413 -3.8251731 9.223854 2.331076 6.057392 5.162727 -4.7858524 -3.6029212 -14.182897 -3.9078236 4.981421 -7.33408 -12.910138 -6.1582294 -5.534156 5.6849866 -3.1638365 -1.6093047 7.042493 1.450172 0.6093737 -2.964341 -0.21926892 14.076828 -2.3191392 -5.603709 -5.387006 0.7232246 -7.071408 -5.501996 -3.4495697 10.042199 0.37291345 3.1359036 -5.543248 -0.00022314489 -3.7014594 7.1625786 5.2200646 0.7588119 4.8356924 4.295978 11.826679 -1.0604783 -17.700827 -5.8193674 0.35576922 -6.174771 -3.8618956 -0.57783085 1.7803583 2.3396957 -3.5695908 4.379255 3.2296507 5.5083466 -0.69226104 1.2932514 4.9732785 5.755549 -3.6060452 17.858343 9.657605 3.42256 -10.373068 3.1230004 5.11133 4.242624 -8.745502 -3.3343754 0.17202549 8.462324 -10.770659 -4.0740614 -8.343592 7.7014146 -2.241291 4.100973 -3.7396379 15.693848 -6.0461817 3.3589199 -11.540844 -5.449652 0.47454366 3.0224445 5.3938403	GDP-6-deoxy-alpha-D-talose(2-) is dianion of GDP-6-deoxy-alpha-D-talose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a GDP-6-deoxy-alpha-D-talose.
11293	0.1901947 7.8676796 -7.3503423 -1.3693241 3.4676428 -9.624374 -10.736604 4.6470294 -6.482305 9.451944 6.7222 -9.050289 1.2639884 7.714491 7.551203 -4.1050153 2.1009877 0.716378 -11.866088 3.3852305 -5.798878 -3.8680522 -1.9194095 -3.6364179 3.9902084 0.5584527 -3.0035326 7.5473557 -0.6449854 -8.842144 -1.5507492 -1.7849939 3.7186236 4.5374007 0.1530149 3.948445 1.7853235 3.1550536 1.5890429 -2.581843 -2.39692 4.3638706 4.5588593 -6.4628673 -2.5911033 -2.7734106 8.205364 -5.2451763 -4.3754935 4.2008104 8.212186 -0.698933 6.3559146 2.644813 -2.0238228 -1.3762951 -4.5089917 -8.7911825 -4.8105907 -1.5994174 5.826291 -1.0863897 -0.75363314 -2.8490133 -2.7452426 2.604876 0.4096951 1.6960735 -3.350255 3.085173 0.9925103 1.8787909 -4.3954453 0.9086867 -1.4722162 -2.3582606 -3.6612883 4.081803 7.237646 7.617 4.260338 -5.8397975 -0.13905463 0.6801235 -1.368365 -2.7491844 2.3267221 -2.0252333 5.808591 -1.8405397 -0.41897416 -6.644658 0.34637856 -0.10960808 2.609663 1.0902052 0.39337307 -3.1199543 -9.505876 -2.5133703 -5.924493 -3.532347 -5.1753793 -1.6239527 6.52502 0.1288806 2.1064463 -6.0269394 1.9837669 2.2359414 -6.0849786 -4.1808014 -5.003212 -1.1292785 8.620929 -0.87596315 8.446987 0.91155255 -0.69538385 6.240326 2.4802325 -5.173819 -5.167067 -0.64261174 8.0872345 -4.9630294 5.325145 6.555501 -0.20254517 4.267729 8.254385 2.4272816 -7.097548 1.2818866 4.1078396 2.7918794 -2.9594169 -3.6351385 -0.91228724 4.655031 -0.8053455 -1.245067 2.2903948 3.0154817 9.843123 -3.6666636 -2.2209334 1.413679 -7.5515327 1.9447037 11.14793 -8.540589 -10.480432 1.2336562 -4.8448653 -0.6846641 4.4563656 -0.06926486 0.14213529 -6.849508 1.9153745 -3.547785 -4.0585575 -2.7372198 9.410512 -4.244049 10.114347 4.4857593 -5.536444 -3.8265653 -0.12310919 -2.0547435 7.122063 0.10486087 6.3045273 -3.5130453 4.694531 -2.278656 -4.3557816 0.82594687 9.078714 1.5862913 -4.9759398 -6.7514787 5.287182 1.6733133 -10.334719 3.4023402 -0.7026549 0.8456613 9.533239 -3.0661075 -1.7258615 -0.3009107 -8.158143 -1.6391026 5.890382 1.9142494 0.3328412 -1.0679705 -0.95779526 -14.830267 0.062294647 1.8823798 2.308678 3.4445364 2.1541817 -4.7687297 7.6525607 2.5376024 -4.7088637 13.142187 3.9840693 1.4976302 6.1887865 2.072653 -2.9413807 5.894391 -1.0390598 -6.282388 4.215036 -13.752845 -8.350204 -3.5847368 -7.058404 1.057425 6.2963047 -4.809285 4.579121 -2.9119236 3.9815032 13.690325 2.1673312 -3.9284568 -3.0587265 2.572103 -1.0969771 -0.4409938 2.9795225 -5.32987 0.43064633 -5.084275 -4.094286 3.007336 -7.119535 -4.438396 5.887934 -0.051293306 -4.9678373 2.609587 2.7812881 7.691192 5.498119 2.4085512 -2.5225463 2.5793629 3.5701473 -2.579469 0.027266592 -9.144891 -1.4091161 -1.9125509 -7.3151536 5.2720838 -7.1323724 -2.6490242 -1.6928535 0.31841156 -0.20891103 6.7030964 0.34652415 0.5772688 -0.39416397 5.180234 10.420472 -7.1435375 5.669948 7.2151585 1.9267904 0.31786 -4.5743155 -8.8301525 -1.31597 9.32079 4.272048 -4.7715054 3.2495117 1.2641724 2.680859 -0.8694957 -0.3327223 1.8112243 5.7631583 -2.633211 1.7194946 -3.4376578 5.378086 1.298456 -0.8484351 5.436715	Pararosaniline free base is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-aminophenyl groups. The hydrochloride salt is the histological dye 'pararosaniline'. It has a role as a fluorochrome and a histological dye. It is a substituted aniline and an imine. It is a conjugate base of a pararosaniline(1+).
12310493	-0.68552196 5.7416883 -1.9960387 -3.7982063 0.5272683 -6.7234373 -6.5220275 3.1018565 -6.896064 3.9497437 7.579507 -6.051898 4.2301555 7.597091 4.8477426 -1.000512 3.0923736 0.79051316 -8.751936 4.6710286 -4.7149353 -2.8325934 0.11755518 -7.447664 -0.37719986 -1.1734643 0.85016006 8.0975895 -3.1411245 -3.3218913 -1.092633 -2.3741136 1.5283349 2.4373293 2.4545655 3.3799427 2.9851403 1.6732748 -0.6903304 0.13720798 -1.732174 0.53165317 3.0418844 -2.9352682 -1.1251093 -2.3299456 6.4092107 -3.2158422 -1.707017 2.960077 6.5376606 1.9346789 1.4883953 1.8212739 -3.1949244 0.16734156 -4.9595656 -2.6065767 -1.0895346 -0.19838326 -3.2018344 -0.14020982 -1.4701817 2.413054 0.40584826 1.9418383 -0.54520226 -1.3068045 -0.16672173 -0.50180644 2.5979047 2.6858902 -0.8170556 1.8404515 -2.4988208 -1.9270161 -6.4276576 7.6948223 6.129696 6.6222715 1.481656 -2.573251 1.5489857 0.5755641 -1.2911458 -2.157071 -0.64142823 -3.0357099 7.7072973 -2.6781502 -0.67994756 -6.1870794 0.60433435 1.1340952 0.59600866 -0.055045746 -0.13483195 -1.0463446 -7.9388456 0.40067464 0.817052 -3.6165898 -5.4662905 -2.7370539 3.1278434 2.4754655 -1.3206052 -3.6610322 2.2310088 0.08228114 -3.4953601 -4.6776543 -5.249183 -2.796752 4.068749 -3.1455472 2.1720726 0.5429166 1.108363 5.75908 1.5187576 -0.530635 -3.1795976 -1.7524352 7.716116 -6.6472645 2.0026865 6.382942 -1.4537972 -0.23580247 3.4321048 -0.9264015 -6.7009125 -1.6214528 4.2913795 1.6498026 -2.4841518 -5.243946 2.6024568 2.387884 -1.2985903 0.89735836 1.4583728 3.830601 9.413236 -6.9618425 -1.4540273 1.7707983 -6.1524105 1.1894594 6.310637 -5.2945333 -10.854711 3.584618 -1.0134358 0.3422162 0.45579562 1.9709557 1.0677543 -6.7002654 0.05471061 0.9881724 -0.11503652 -2.983692 5.614148 -0.51608413 7.9010277 3.9297357 -1.3831795 -3.3476717 -1.8770802 1.2029 3.8420508 -0.8459564 1.9709147 -2.053144 5.382849 -2.4848385 -4.6490183 0.9708806 6.553368 -0.92748165 -6.4244533 -2.118084 4.4871483 0.07213808 -8.065748 -0.3931867 -1.278073 1.2950578 7.630464 -0.14232637 0.07865143 -2.0922885 -3.8139567 0.68394125 6.619238 -0.424563 1.1723773 -0.555649 1.8103609 -7.842702 2.6866903 1.4866558 1.1656593 -1.5132225 0.11415446 -4.2047644 7.070306 1.2340772 -0.3835539 6.430958 2.502283 -0.7256486 4.116868 0.45447278 -1.6225361 0.861171 0.3099481 -3.6382728 2.0950065 -5.295599 -5.8479896 -1.8309888 -8.49139 2.2368433 3.4650958 -1.3249437 -0.916047 -0.9021957 3.0454717 8.329976 3.7374973 -3.1151857 -1.935674 -1.3364187 -2.791896 0.1423578 -0.42839235 -3.6087923 -0.3782864 -3.7178128 -0.24278805 -1.5066125 -0.19688591 -0.7571443 0.062256213 -0.8416477 -4.508053 3.6907778 1.1087326 6.757798 2.0031178 0.7965572 -2.0545604 -1.2847795 4.513312 -3.1966243 -1.7573628 -5.1783156 -0.3889687 -2.5462115 -6.5073295 0.37680432 -6.7198887 -0.045139603 1.3646984 0.66219723 1.8593161 3.5986812 -0.04443337 -2.0780041 -1.3377753 6.721055 6.3038483 -3.0304668 4.255684 7.5850744 2.1994817 -1.5698097 -8.188241 -5.689347 -4.9116135 7.4810038 3.8698864 -2.4863591 2.4135993 -0.81861615 5.1136017 2.2440798 0.7830682 1.843484 5.487889 -0.9513801 0.9897811 -2.7773373 2.5250983 -0.6407762 0.6444375 2.7834713	(-)-hinokiresinol is a 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene that has 1E,3S configuration. A natural product found in Chamaecyparis obtusa. It has a role as a metabolite. It is a norlignan and a 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene.
25203529	-0.29081643 0.75463617 0.20057261 -1.5905268 0.99321723 -2.184637 -1.4733872 1.7903681 -0.8853414 1.828521 1.5871514 -2.1443048 -0.10771173 -1.8986883 -1.1604271 -2.429195 -0.57487655 -0.29572427 -2.2062483 -0.18023707 -1.7037283 -0.95366263 -1.9936396 -1.5882032 0.14164966 1.5770295 0.49089673 1.1055989 -1.0886015 -1.772175 -0.37655577 -2.265824 -0.11145938 1.8596404 1.2135986 0.024781197 -1.3735558 1.7959667 1.3709683 1.5533879 -1.2647709 -1.9436759 -0.74228 -0.8171004 -3.081067 0.34201065 -0.21219376 1.4792333 -1.1909056 2.0693095 1.3789577 -0.1526944 1.5695342 1.4371736 0.527102 -0.75339115 0.9057243 -0.97746164 -1.0381742 -0.9235691 0.80880904 -0.64495593 1.0559297 0.4061674 -1.0496446 0.8596072 0.83428395 0.30633113 0.5503894 0.32166672 0.62067086 1.6004375 -2.003417 -0.58471453 -0.8987658 -0.4646295 -1.0416845 0.18527299 0.3719308 2.5955555 -1.1775498 -1.7611632 -1.5479819 1.7335585 1.0108763 -0.4365795 1.3350571 1.6767911 0.76857656 1.0242262 -0.57845414 1.6425583 -0.49155197 0.5442475 -1.7730032 -0.40694147 0.24624246 -0.13835263 -0.4574619 -0.29022166 0.7622139 0.6772677 -1.2736969 -0.84815216 -0.25481254 -0.3886894 1.2258548 -1.1746736 0.70267403 0.90781003 -0.93466544 -0.5913013 -1.330757 0.8774212 1.8796024 -0.09662878 1.4339793 -0.33211052 0.7963477 1.0394602 1.8138465 -0.3289566 -1.8998723 -0.29855418 -0.115151174 -2.310286 2.181478 1.7404995 1.0132471 0.6389682 2.4498694 -0.183736 -0.7059809 1.3843997 0.7548976 -0.14874685 0.33335376 0.58270335 3.8390896 0.6988657 -0.52607024 -0.8314987 0.94838476 1.9887459 2.0891554 -1.6850615 -0.17661676 2.5867906 -2.510276 0.6102535 0.81695145 1.3459716 -2.0688176 -0.8346333 0.24123254 0.22890478 2.7339795 1.6971124 2.7964017 -0.606017 -2.8115408 0.06315027 -0.5577705 -1.798588 1.4206359 -1.8646582 1.9090871 1.3690099 -2.3841453 1.4354408 0.091602504 1.5665619 0.3662116 -0.34377724 0.69927835 -1.4643378 2.3900638 1.4623085 -1.3442616 -3.28339 1.3865106 0.06914052 -0.89713657 -0.069773875 1.2656381 0.100857 -1.0624378 0.14781311 1.56227 1.8154479 2.8647654 3.2544858 -0.66186553 -0.31330535 -2.9136171 0.8530858 0.41812462 1.7732797 1.5096698 0.5952865 -2.6769667 -0.7153818 0.5549469 1.5833248 -0.770371 -0.9409757 0.704617 1.325624 0.6056782 1.6971382 -0.5814849 0.5429947 0.11510974 -1.5348256 0.55102265 -0.18993062 -1.5850487 -0.5562869 1.6853795 0.048702985 0.47799456 1.0079172 -1.3977413 1.273732 -2.650269 0.17350641 -0.9969548 -0.73202366 -2.4395149 1.3301712 -0.87033796 0.42885575 -2.1280026 -0.6017499 0.9791335 1.3588179 3.105345 -0.59852695 0.61025375 0.69484645 1.2080833 1.4251788 -0.29831216 -0.21512873 0.042268056 -1.7177753 -0.26187107 1.004 -0.98212004 1.4942714 2.0432463 -0.37713283 -1.0741925 1.2324557 0.6811051 0.95603573 1.1778243 -2.8445282 0.557753 -1.3824868 1.0152961 -1.4851552 0.40534073 -0.40097743 1.5275388 0.38633293 0.47332224 0.97379994 2.3807359 -0.17320701 -2.0347822 1.1230916 1.5397236 0.53794295 1.1711128 0.049912736 0.17463379 -0.5470711 -0.7282745 -0.4370714 -0.24886456 -0.84707046 -0.9972658 -1.3613895 2.0280564 -0.80576694 -0.20054498 0.119317465 1.1682376 -0.7140913 2.7214708 -0.360669 0.7019118 -0.58031607 0.29387107 -2.3950264 0.73093504 0.12093166 1.2060832 1.5350248	Beta-alaninium amide is conjugate acid of beta-alaninamide arising from protonation of the beta-amino group. It is a conjugate acid of a beta-alaninamide.
5282493	3.3453429 4.938475 -2.8322628 -0.9514441 -7.1531334 -8.848252 -7.274608 -0.6299891 3.9999235 12.212432 8.388976 -5.46367 -2.05442 11.213889 3.465407 1.0810628 16.84392 -2.6071067 -17.045332 6.708587 -7.40848 -14.851355 -5.810689 -1.4137772 -9.204616 0.5352751 0.835114 16.100992 -0.6610613 -8.52866 -1.2848537 -0.59569865 0.8217914 11.82203 9.536245 3.1075842 0.6257915 7.5251007 -5.422639 0.5790277 -5.977924 5.3878903 10.519592 -8.336885 -2.322049 -4.8221793 3.4114056 -3.8607004 -3.2127776 7.2432013 9.865815 -5.311898 10.282002 -0.28978395 6.035539 10.977353 -1.5526626 2.8720794 -3.4567463 -1.900854 10.459638 -6.5967937 -3.64414 12.414974 -4.4914308 -3.6792192 6.531955 8.032069 2.6349013 -1.3328432 -5.7447896 6.0510917 -12.027883 3.518419 3.8644905 -5.5286274 -4.88115 7.1643047 6.6596 6.5275755 -2.4001648 -1.6501143 -0.81066364 8.711822 2.774569 -9.1502695 6.530123 -0.9719403 13.558603 -3.904258 1.7875795 -2.1899483 -0.056721553 4.009984 -3.9825335 7.6779766 4.4163013 3.1382344 -4.0500803 -4.0431256 3.3313673 -8.037798 -6.7704854 -1.2966942 5.6534476 4.40203 -6.931724 -7.2098975 -4.5676785 13.144037 -12.093501 -0.59705913 1.012565 -3.3191712 6.213483 -4.0136566 -0.4197015 0.5350154 4.8525968 5.60939 4.1699443 -0.801393 -5.256866 -4.3263927 7.345967 -13.300431 13.157387 6.302422 -4.557568 12.615149 5.701294 0.78650606 -11.926746 5.6727157 11.759006 5.962745 4.5642734 4.7350206 9.560271 8.748825 -7.063518 -0.6337156 -0.19422987 3.9218004 7.487835 -11.423572 -8.939439 5.8457303 -6.784312 0.057806835 -1.096129 -5.7198296 -9.499171 3.0492094 2.4696167 -1.0598367 8.585374 5.441277 6.320822 -4.2188687 -6.571044 2.5920053 -7.0773 -3.9204476 -9.837424 -1.7408433 15.883029 6.497323 -14.821109 -4.4144564 3.260003 8.2285185 4.233709 1.9488876 1.4048768 -8.094076 6.4841967 9.346825 -3.550775 4.011018 0.40941334 5.001627 -9.844315 -1.6866609 4.8059626 -0.82842284 -10.954872 5.2336307 3.2394562 2.3741767 9.966767 5.6446695 4.4167833 -6.0163584 5.9137964 0.8654797 9.709089 -1.4427422 0.85555744 4.590971 -0.069102444 -2.3390408 4.046406 7.6950436 1.7220612 5.1075735 2.87751 -1.1257648 5.4612617 6.3496895 -0.058430642 4.195805 -2.9952178 -5.743598 5.0728397 3.678184 -4.0752206 0.6464995 0.18515643 1.4476508 4.751686 -8.873108 -4.697245 0.3106566 -5.210491 -7.9830403 -0.9378132 1.4433587 3.9473872 2.8694496 6.0043774 8.775798 3.5700583 -4.8060517 0.50215447 6.119452 4.4977293 -1.0611702 -4.138021 -10.999773 -3.918606 2.899591 -4.0563087 4.4113083 -6.1802692 -4.8755984 2.4980524 4.4412923 -5.589282 -8.276429 3.473042 4.7401047 -2.5275466 2.1175964 -1.3400197 5.818307 4.7876954 -3.2735555 3.4721782 2.4516227 -6.721728 1.6387515 -5.4107604 -0.7028212 -5.0782456 -6.122526 2.3236127 -2.6882753 3.356971 -3.7738848 1.8963789 -1.8419914 -1.9296801 8.031674 12.976881 -3.525286 -3.4237056 2.3766036 -1.6090899 -4.2923975 -12.43997 -4.0572934 -3.336309 4.410998 1.8823835 -4.842628 -10.178407 -1.1603584 8.660637 5.0488567 5.0336385 -1.220454 16.364792 -0.26971906 -2.609359 -12.800172 5.8994184 2.5916383 2.4792762 6.498091	Clocortolone pivalate is the 21-O-pivalate ester of clocortolone. It is used for the relief of inflammatory and pruritic (itching) skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a glucocorticoid, an 11beta-hydroxy steroid, a pivalate ester, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a clocortolone.
72193761	12.789515 27.239412 8.860183 -17.755741 7.9917784 -30.278536 -10.294268 21.597744 -7.2188945 21.26571 29.905045 -24.999914 2.100522 5.020329 5.397584 -15.812106 5.8942323 9.758623 -44.83485 11.7126255 -25.733065 -20.963516 -16.345821 -34.395966 -22.131054 18.960173 5.9832287 32.0585 -16.638283 -22.0558 0.5136916 -10.690631 -2.316585 22.006683 34.21707 18.652653 -1.4992712 37.86092 -3.7630978 15.317955 -13.388806 -17.397955 -6.276667 -9.857603 -31.25578 3.3562431 5.062162 3.8084948 -6.798455 16.08889 33.947502 7.4321394 24.165112 18.523623 23.876915 -17.774149 3.481443 -1.9094986 -7.267429 -17.650137 4.5509043 -28.93173 8.743062 32.641296 6.9073644 0.3639747 7.71237 -0.40948528 10.733664 -8.589846 3.2273922 2.3080246 -24.754251 14.790199 -4.6552553 6.701684 -19.482548 18.654823 10.806551 8.458119 -18.247782 -10.891952 2.1839511 21.49573 6.138145 -4.0350604 15.225731 10.4720545 33.983856 -19.733492 0.15970951 7.838711 17.778194 -1.8771802 -8.721856 -1.7907461 14.103562 -1.3592843 11.84142 14.696797 17.759436 14.744928 -18.511915 -3.011696 -16.530529 6.464644 1.827366 1.7208437 15.411221 34.609543 -25.951914 2.6001403 -27.026075 -7.215998 15.752202 0.82830626 -10.699438 9.321178 24.642414 27.936323 40.379066 1.5193074 -27.65563 -0.16902672 21.628328 -49.454887 39.559475 35.29214 -5.5362396 32.947445 30.596483 -13.743148 -22.40859 22.57025 34.916233 -5.6303096 15.044665 2.1169763 44.387394 15.59668 -9.677272 -5.1418095 7.1899157 23.493399 41.789932 -45.647587 -11.151724 42.54218 -34.364357 2.516938 16.69274 -0.6234535 -34.296776 5.7768703 -12.708325 9.964808 21.674526 35.22304 44.308685 -12.05911 -28.025719 9.435171 -25.377949 -20.976461 23.68715 -8.482881 31.2533 27.266308 -23.159662 10.208511 9.915346 24.723742 8.5601 -4.100336 -0.7165004 -5.2860084 42.798336 14.923731 -16.218416 -22.16536 2.5700016 3.3599873 -13.591833 -2.802811 23.174858 6.614609 -7.619462 -4.0126014 13.215535 13.799366 16.71605 32.05172 -1.4164482 -4.3695903 -5.9476485 10.851986 7.013154 5.8650007 6.821704 2.1539094 -15.173874 -10.034502 15.531071 18.491379 8.376538 -8.542495 3.8344977 -7.1183066 15.419587 10.777106 -4.5426917 4.156285 10.927193 -12.309372 1.0887802 5.492073 -9.166649 0.28498286 24.839497 -8.27667 -8.889691 5.006604 -16.831059 12.995687 -45.38584 -4.314681 -15.061085 -2.4183908 -8.672205 10.253265 1.9323537 16.014622 -10.845709 -14.337916 5.059519 1.589182 35.979717 -6.477732 -11.486783 -7.8361735 4.330689 -5.0150924 3.7110324 -11.695214 16.158108 7.886206 3.222834 -8.404253 -10.297921 16.5621 25.502361 7.6509175 4.2507715 4.228917 1.4385332 0.7990403 17.625277 -28.206179 -18.381748 -11.779309 3.9290154 -16.318783 -5.4039664 -10.752479 14.162384 -2.4757147 11.235114 -6.5050745 23.458984 -10.507695 -9.125752 0.7071086 13.166574 2.938254 20.093122 25.124853 -5.1848 -16.00859 14.238806 -5.19093 -7.7953386 -3.522341 -15.207522 -0.39556375 26.6612 2.329541 2.1619613 -11.657109 17.816551 6.324613 25.798906 4.6170144 22.522934 -6.956614 10.785829 -23.783672 4.757748 9.46631 9.525374 13.318242	(3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA.
11802774	6.206147 10.638135 5.6269975 -12.486021 5.2971516 -10.451572 -5.1504617 12.249236 -7.1243286 6.561442 12.813881 -13.496584 2.2412567 -6.588492 -3.5895758 -8.716785 -3.0398135 11.009264 -16.819561 -0.8751803 -11.921582 -6.639045 -1.1795591 -22.051296 -6.087215 12.835742 -0.20916149 15.226549 -11.974547 -10.416981 1.2367277 -10.081203 -3.3408892 10.238587 13.40836 9.344394 -8.216846 26.0878 -3.2787318 11.347228 -6.642953 -15.581511 -2.4399202 -7.6320095 -18.924353 -0.43433338 -2.4862359 6.2777905 -2.21494 10.929126 16.630281 5.327278 11.327594 9.869064 10.788082 -14.42884 3.1930687 -4.1944675 -2.5265574 -5.7061567 -2.816077 -19.025564 3.14133 22.121706 10.2146845 1.9264988 -0.014088489 -4.370954 9.764826 -1.9297291 -1.1444752 -1.0021873 -10.268947 11.263582 -4.6519 1.4943922 -5.4539623 11.048671 2.178589 4.610621 -12.18988 -4.786125 -0.16371565 10.423027 3.122324 -0.53958803 9.808874 9.1998625 22.47799 -9.89094 4.4153075 11.925666 9.942494 -2.3447373 -2.0640953 -1.858664 7.2773595 -2.2969706 12.100596 12.320345 11.310005 10.12844 -9.188573 -1.9534037 -17.848373 7.0125847 5.3384132 -1.504355 6.488863 18.543242 -9.179427 7.4165716 -14.889755 -0.7885468 5.5396075 1.4760683 -3.604159 3.9335988 11.891704 14.400426 22.49271 5.505137 -16.437456 -2.0942624 7.8765683 -28.535025 16.35664 20.441433 4.9727845 13.619988 20.842928 -11.382415 -8.339637 10.182469 14.268844 -2.7340903 9.796641 6.484578 25.47612 1.1443896 -11.61295 1.1062937 -0.822997 9.181594 21.895481 -27.10439 -6.3784666 23.066975 -15.859576 3.8976135 8.116767 3.0729496 -13.523518 2.4199095 -9.22006 8.256637 13.375722 21.537062 27.97456 -1.9995574 -19.576506 3.5232115 -13.189293 -13.595891 14.653576 -0.7723513 13.067918 16.595636 -13.083653 14.651279 11.169361 17.588266 -2.5262687 0.27972704 -5.0468698 -3.5670955 27.023954 9.863365 -19.2098 -24.188267 2.5949848 3.4732378 -8.704571 1.943849 11.972349 7.8375487 -2.5920691 2.255266 9.988077 15.294083 4.904865 26.104334 -4.6512284 -0.57642925 -3.9077585 1.1050469 2.3069856 12.518976 7.162114 3.5456088 -17.173615 -2.9891667 7.5784626 9.650452 4.1893306 -11.412386 1.6482806 1.959321 0.53592855 5.5590615 -9.435031 -3.853554 8.199985 -16.232468 -2.2391515 -0.44166845 -12.578308 -2.0439804 19.72232 -4.7665114 -6.6901217 10.202942 -10.621799 9.2359 -32.503033 2.0414546 -9.447656 0.5512836 -12.052493 12.175923 0.6581822 6.2346797 -10.861473 -10.119412 2.838246 1.7272003 23.921501 -0.07895439 -7.941549 3.0042663 1.13277 -3.6474686 6.6825814 -6.8807263 7.9293504 4.091413 4.089722 -3.5783758 -6.1730266 13.466576 10.414199 -1.9203811 -1.1077342 1.1541545 3.1757464 -3.8237357 9.436694 -17.260914 -10.584571 -7.1123447 4.7765374 -9.766266 1.0357705 -9.62473 14.162908 -1.9902219 -0.6610794 -10.618074 13.817942 -6.721688 -9.632558 -4.6931133 5.9492645 2.043211 5.777196 21.058998 -7.1892686 -13.033302 12.35465 -5.3321443 -5.553971 -4.8747153 -9.109651 -5.217441 17.152279 5.748255 4.061958 -4.7393327 11.094447 7.7355137 16.96519 4.853419 11.818203 -2.4503653 9.110312 -14.231714 6.5241504 -0.5324064 8.164541 11.115942	1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 32:0 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine.
6419701	3.6759648 8.610561 1.7042675 -5.748002 2.1247828 -7.538076 -2.0295656 7.1719847 -3.1120691 4.0920954 6.866592 -7.7104397 0.38745964 -2.2452533 -1.7629762 -3.6485708 -0.34600663 5.111774 -11.77346 1.8079637 -6.8752437 -5.22214 -2.0625076 -11.324456 -4.873735 6.0760694 0.22444257 7.8968105 -6.1072793 -5.724385 0.63839966 -3.952031 -1.4525005 6.1977706 7.803339 5.8998704 -3.5359926 13.842282 -2.4265628 5.0828047 -4.0901947 -5.4635963 -2.1730535 -4.31417 -10.771434 0.18638776 -1.1265241 3.3115592 -0.8901616 6.2511744 8.776291 3.5983565 5.8001695 5.823095 6.6878414 -6.7408867 1.7611973 -1.0248051 -1.7080132 -4.5764227 -1.0256953 -11.559732 3.7502522 13.985386 4.821357 0.86933595 0.31115124 -2.408651 5.226661 0.14206481 -0.39066678 0.3343552 -7.071537 6.6988025 -1.8946089 1.0222256 -3.7363274 6.8383403 1.4967737 2.8643792 -6.0628858 -2.6417124 0.20700578 5.643761 1.1988809 -0.9849292 6.3556223 4.875558 13.294557 -6.181778 1.3848869 4.9748907 5.401864 -1.38407 -0.18315813 0.054906085 4.8636613 -1.6402314 6.7489767 6.3397126 7.2153473 5.2459006 -6.4191837 -1.9689959 -8.725526 2.7971117 1.5985637 1.1389623 3.498283 9.737967 -5.0367236 2.7976654 -8.021954 -1.0194212 3.0689197 -0.39923364 -2.670697 2.9713914 6.2205186 7.901424 11.413322 3.7036512 -10.917776 -0.76367134 4.17716 -13.579271 8.781731 11.537157 0.96963924 7.7823315 11.050012 -4.6202397 -5.7594767 6.227422 10.150907 -2.1686606 5.636708 3.2283943 14.771161 1.2170827 -6.254461 0.46260664 -1.1846157 5.352986 13.366483 -16.083073 -4.415533 12.761511 -9.333335 2.9793277 5.6950088 0.861523 -9.209626 2.2954853 -5.304685 5.1791143 8.838905 12.753815 16.07539 -2.2083278 -10.898317 1.950441 -8.196397 -7.045822 7.69337 -0.5351817 10.16544 7.954507 -6.762182 6.5191364 5.99883 10.211465 0.6469189 -0.40668508 -3.3256688 -1.146034 15.767961 5.9964213 -9.461861 -11.58036 0.40295187 0.8987556 -5.98661 1.4287395 8.061301 4.5170426 -0.23579451 0.5877224 4.9214997 7.2303863 2.8135717 13.489717 -1.1782055 -1.1088084 -0.683612 1.9936589 2.6917315 6.289931 1.9976066 0.96783155 -8.651372 -2.0338216 5.2914014 5.1880803 2.9454012 -5.557686 0.44215262 0.93968076 1.1037071 3.7364376 -2.7155921 -1.1403021 4.1033783 -7.972718 -0.5875037 0.30104372 -6.8906193 -0.22108613 11.562205 -3.304733 -4.7690277 4.5899997 -4.7772417 6.246194 -17.558842 -0.0044726003 -5.514262 2.1030622 -6.355747 5.897135 0.92430407 3.8370574 -5.679777 -4.6932645 0.38009018 -0.14185475 12.438883 -0.6119737 -5.46221 -0.56264967 -0.07934734 -1.9195639 3.5364914 -3.4743698 6.3206515 2.3744116 0.58739907 -2.8134377 -1.968697 6.4533095 6.0506296 -0.31110132 -1.0724012 1.224149 1.0662299 -2.2434015 5.0768046 -9.683001 -6.1794214 -2.4968376 1.6862489 -5.9512024 0.15111017 -4.7862844 6.8569703 -1.3901811 1.2782526 -6.854734 6.9154806 -4.9744253 -3.921317 -1.9550253 2.3724532 -0.6065483 4.335687 13.008433 -4.9011865 -8.282286 6.762933 -2.512301 -2.6897006 -2.6705601 -4.3689938 -2.1115167 9.303097 1.1813036 2.6839345 -1.8064466 6.4617267 3.8697672 8.560775 0.22940484 7.6929817 -1.871415 3.8276148 -7.9655733 2.6593735 0.39399427 5.5960093 6.754934	1-palmitoyl-sn-glycerol 3-phosphate is a 1-acyl-sn-glycerol 3-phosphate having palmitoyl as the acyl group. It is a 1-acyl-sn-glycerol 3-phosphate and a 1-palmitoylglycerol 3-phosphate. It is a conjugate acid of a 1-palmitoyl-sn-glycerol 3-phosphate(2-).
56330	3.212407 7.5177464 -2.7960775 -5.977246 -2.3847346 -6.233955 -6.643099 3.357712 -5.626048 3.9918184 6.003194 -7.0953794 -0.30337584 4.331384 -0.73785484 -2.131141 5.3743596 1.7344604 -6.118228 6.3187633 -7.1219406 -0.7811374 -6.8820133 -7.6227703 -3.5442116 -0.5237666 1.2434992 10.579753 -3.835842 -5.7947683 -0.37233776 -1.1738666 0.01991129 6.042532 5.5373225 1.6056701 1.8998659 2.2363412 0.56979173 2.7486758 -6.281052 2.0339494 5.980424 -0.9984868 -5.7654266 -1.9649705 5.007785 -3.0816166 -3.304568 3.1539466 8.161885 1.2122699 0.35158923 2.1630785 -0.44207412 0.6094502 -0.45269948 -1.3305861 -4.770069 -0.36919093 2.0969973 -4.289175 0.2086847 7.9112105 -2.4280012 5.3339334 0.11513753 1.0521245 2.348987 2.298747 -2.3910353 3.745199 -4.298891 -0.22521637 -1.2102191 -3.150292 -3.500379 9.543036 3.9232595 7.484529 -6.2602844 -5.3743486 0.8374916 6.9368587 2.6396308 -6.370089 3.24298 -1.1535358 13.485828 -5.1579204 -0.09001647 -3.7078812 -2.397132 4.163898 -3.6834428 4.612773 -1.8231572 -1.4104445 -4.9179745 0.96596473 0.11694689 -4.5196743 -7.5600405 -2.737925 3.115354 0.8193684 -2.8532374 -5.771215 -3.7331715 7.7172875 -2.8502467 -3.6849358 -4.0648994 0.52865493 6.6100516 -5.6847982 2.1389923 3.1017735 5.4350166 6.5426683 0.15607728 -0.22478618 -6.52961 -1.3262293 7.4863973 -9.620756 10.049816 8.6442585 1.530707 3.9629295 8.37123 1.2731646 -11.98174 8.392961 9.739402 1.6427478 1.7538927 -0.65379995 6.772746 4.015098 -1.7823353 0.114401996 1.3570682 5.7508264 10.008 -7.2755065 -4.8661776 8.786476 -4.7660213 3.0621252 5.27811 -2.7622283 -7.767186 1.813162 -1.7573619 -0.24045399 6.206821 3.5367231 6.3278055 -5.9534807 -9.037608 -0.87087965 -10.304088 -4.302438 -1.0006386 -8.640946 16.84328 6.58896 -6.1563473 -2.7090394 -2.0798905 0.94654703 6.4168644 1.1547751 0.27879828 -4.2881327 5.9092603 6.809402 -9.898553 -3.4123306 7.6052403 1.0781832 -7.39868 1.6044953 5.7375965 1.0142617 -2.943612 2.8551333 -0.8005977 3.972591 9.469797 3.5009422 4.140162 -4.703443 -4.478649 0.3959813 3.5307446 1.3896813 1.5220484 1.8594649 0.4925762 -6.4530635 2.2147808 6.394405 1.5564036 2.2905197 4.5820155 -0.59078556 3.0275316 7.969729 2.3297977 0.9550588 1.879502 0.15721984 6.131498 2.559787 -4.5700035 -4.3681993 0.31079364 0.87745076 5.1618857 -6.107143 -6.234916 -2.6954281 -9.835739 -1.533797 -0.26931942 -0.9248445 -4.5575986 1.8213856 -0.5060662 2.8887033 0.8622068 -1.4031429 1.0067985 3.4632351 1.0005305 1.2655596 0.6524776 -1.8969511 -1.1030488 -6.4884577 -5.381238 0.13165668 -3.5137646 -4.2616763 3.0705318 0.4098956 -7.9723535 0.55845296 8.293856 6.0784664 4.2494326 0.23486634 -4.1920395 3.5123303 6.011466 -6.507284 0.24361846 -5.4551673 -3.2005455 -1.3367132 -7.01525 0.7579912 -4.2465453 -2.7060177 -1.4687486 -0.13630018 6.4013577 3.9424105 -0.72333974 -1.6522446 1.6422487 6.515854 11.080998 -5.3392515 -2.461266 -1.090893 -3.9659839 -4.1580257 -9.381279 -5.768181 -4.7406173 5.0809207 5.4886403 -3.724275 1.0259782 -2.634807 4.9215426 0.57090867 5.5301194 -1.8988233 9.376387 -3.231778 0.8920115 -9.35599 1.5680503 -2.218272 -0.17411858 6.212949	Cilazapril is a pyridazinodiazepine resulting from the formal condensation of the carboxy group of cilazaprilat with ethanol. It is a drug used in the treatment of hypertension and heart failure. It has a role as a prodrug, an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is an ethyl ester, a pyridazinodiazepine and a dicarboxylic acid monoester. It derives from a Cilazaprilat.
70678610	-4.5323577 6.2059608 0.5328055 1.7525494 1.898623 -27.430958 1.5662172 1.4690089 12.7318125 5.955952 5.37469 -7.9919777 -10.126006 8.076255 10.1297035 -6.918097 2.0972466 -8.77522 -28.78065 14.709352 -11.79692 -16.176311 -10.155913 -7.005566 -8.355919 -0.97478247 1.187485 9.082709 -5.196617 -5.106221 -1.3213114 -1.4145021 1.6500733 13.47467 14.19003 4.163422 -7.128474 13.716939 0.31983623 -3.0678825 -9.827144 6.3437486 1.6586561 4.8903923 -7.3058248 -0.950525 3.8520546 2.229372 -3.909852 24.01091 7.4455085 1.0692203 14.602306 6.755452 12.276506 4.591369 -9.575621 11.235657 -5.585846 -5.362674 8.151136 -7.2124662 -0.1361661 5.636858 -12.527985 1.737163 6.3146715 3.6184132 3.0073779 -5.0130267 4.3213825 0.5359934 -7.7872596 3.8166268 -1.5463831 -9.344572 -21.478773 16.473606 4.8101015 9.091809 -5.5215163 -9.507764 -5.7806025 5.467777 3.9250076 -4.190618 1.3876151 5.2559595 10.844045 -2.5026338 -1.3635561 -1.0311688 -4.7123 6.7714033 -1.5093871 -3.594543 16.916079 -3.1581378 -0.7653979 -0.48951828 1.758216 1.2511985 -17.339289 2.291587 8.410769 3.2061977 -4.358599 -3.7691422 3.5127244 5.3890805 -17.300028 5.7006016 4.6211505 -3.6491983 13.265565 -6.0463896 -2.0888278 8.058321 6.9827423 14.836347 12.63044 3.104092 -13.991749 -10.998696 11.072068 -18.277588 21.135962 5.210661 -10.886769 9.684999 2.3331022 1.3660097 -10.655941 19.373268 18.656319 3.4033701 11.2072115 -5.6771975 14.61245 13.88014 -10.363157 -0.96261007 1.8952801 1.726989 27.495262 -6.530148 -10.581023 17.816906 -9.80199 -0.052419975 11.84292 -1.6856036 -2.4051898 -1.1270001 0.73193574 7.6951537 18.013695 7.0514636 19.944326 -2.2391238 -17.201284 1.1089432 -13.537482 4.3653154 4.992366 -4.1328545 27.97589 6.490274 -14.999936 -2.4545736 14.147053 13.343013 10.879583 -1.6991827 -4.003052 3.2260098 18.762367 17.288054 -2.843188 -2.7490366 -10.423821 10.79369 -11.3557415 1.2828258 3.8101196 2.193295 2.821251 -6.339894 5.320642 -0.28541845 9.634957 9.215751 7.7106986 9.621397 1.3749499 1.8001704 7.4252534 2.219554 -0.22766317 0.59714174 -5.0061483 -9.877834 11.161741 16.002663 7.6136103 3.637826 -2.084602 1.4027059 0.9876054 12.19639 -2.265644 -3.475069 -9.174986 -2.5163422 -2.0305161 8.823461 -1.292452 -4.3327494 1.3251781 -6.5317016 -6.809074 -0.20880732 -6.809099 10.431405 -3.3910723 -13.040596 -9.300897 8.478809 6.6862574 7.272987 0.5875596 9.439291 3.088838 3.2307794 -2.392163 1.3181173 14.313476 -0.35878554 -19.427866 -7.6302643 -2.5198681 -2.244167 -0.5504913 -0.73434305 4.6118703 2.724127 8.136115 -11.442313 -5.395297 -3.8787248 1.897276 6.641938 -3.4162548 5.4403353 0.32104945 7.3620296 0.34573972 -15.54091 -5.398659 2.7552748 -4.0934234 -7.1801214 5.1980567 -0.5348269 1.2713318 -9.111847 5.9100327 7.9680314 7.2961445 2.146389 1.3664781 -2.754206 0.92608327 7.455986 19.576973 11.589543 -1.3764628 -9.194487 11.82409 2.720669 -4.4785323 -4.2241716 0.49450624 6.9168377 16.478977 -13.857932 0.48092905 -4.791449 17.078094 4.829454 12.32689 -11.825278 21.145384 -4.078402 2.7536774 -14.992124 -5.030263 -4.112881 13.142955 5.4628096	3,6-di-O-sulfo-beta-D-galactosyl-(1->4)-6-O-sulfo-N-acetyl-beta-D-glucosamine is an amino disaccharide that consists of 6-O-sulfo-N-acetyl-beta-D-glucosamine having a 3,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
24755498	1.7564223 3.1853576 2.2918572 -3.4471946 -4.111525 -8.058184 -1.1293876 1.5672609 -1.5203301 1.7710816 4.32256 -4.4835644 -0.6165909 -1.7577736 -2.436453 -2.3971255 -2.496551 -0.34336287 -4.016822 2.1716619 -7.0160284 -5.5096064 -2.6156049 -4.7449956 -1.9713056 2.6288486 2.4799497 2.5313585 -0.96447134 -4.735858 -2.6711469 -6.4482446 -0.16434556 2.912673 2.8345096 2.0278435 -0.8967003 3.5573146 -0.44716164 8.744235 -4.230873 -1.6942672 0.23330082 0.4298585 -2.2587206 2.701453 0.81308734 -0.19138876 -3.706335 1.4360704 6.4086084 1.389875 1.974037 3.5062675 3.7751312 0.6447924 2.853827 -0.02984935 -2.4345639 0.014743572 0.866703 -2.1580756 0.69155365 1.1082668 -1.9199957 1.4593672 3.7580762 0.9664599 0.9046551 -1.3849757 3.036648 3.5777311 -4.260211 -2.2520187 -4.8370185 -1.9357136 -3.0325968 -1.5129398 -0.46941498 3.1600351 -3.1483836 -5.411923 -2.7993004 1.164217 1.5846949 -3.482704 -1.764538 5.7552795 0.19778132 2.6168923 -1.29259 -0.17641485 -2.057892 2.330444 -2.9192834 3.648369 1.09898 -1.107433 -3.2444403 -0.43580756 3.277543 -1.310677 -3.3529222 -3.3903902 -3.0933251 -2.522853 -2.3323083 -0.3683672 -0.42791516 1.7519599 -1.6830649 -2.6691856 -2.3540146 0.7383262 3.9536796 -0.48371196 2.089554 0.19401312 2.8811834 1.7618577 4.5048275 -2.3283563 -3.6105728 -2.432856 -0.17762458 -1.8993452 4.757803 6.4696555 -0.53168464 -0.9793793 3.6848836 0.10886562 -4.069597 1.5320048 3.368792 0.8908779 1.1177084 -1.5493104 7.398337 -1.377722 -0.74750227 -1.1737517 0.16470301 4.889764 5.98579 -4.4740744 0.5425045 2.5424829 2.3322518 0.28968835 -0.25110972 0.9675739 -5.0283833 -2.3149424 1.9646975 0.8188753 5.605663 1.0189123 1.914212 0.721362 -5.5296855 2.1435785 -0.42963707 -4.4627423 0.7612245 -6.522679 5.143142 1.888339 -3.4115317 2.2055848 -1.0682501 2.9721677 1.46909 0.87136745 0.6681929 -0.5975203 4.9158225 4.4411554 -0.67481065 -6.6039205 4.431741 -0.626191 -4.2378764 1.24907 0.8409858 -1.5308042 -3.6291032 1.7591474 2.7542706 3.4523098 5.925933 6.3630047 1.2105628 -0.322853 -4.244382 1.4592588 2.8279035 1.4145131 -0.67070305 -3.0473437 -4.3615627 -0.059510857 2.2073731 4.206058 0.023995854 -1.106422 2.753831 1.4951024 3.7707436 2.7958338 -0.12474142 -1.3824642 -0.4536331 1.476403 3.1856508 -0.18046457 -4.8002796 -2.6030984 1.493794 0.8966112 0.44891652 0.7885283 -3.073208 2.0565186 -6.0457387 -1.223982 0.03913106 0.6791556 -3.714984 1.759996 0.39964843 3.8197742 -3.2134955 -0.55363834 2.9287205 -1.4455711 3.4278712 -1.7914326 -0.7135719 0.41951185 2.7969081 -0.43931434 -1.4886705 -1.0580308 3.8722963 -2.1839938 -0.12006384 2.7954412 -2.8928144 -0.21765798 5.0503907 2.9026208 -1.5216775 3.2947092 -2.0788317 -0.15952754 3.2107675 -2.6489024 1.5180563 -0.53353584 3.0524426 -3.3131886 1.8132391 -0.81733894 -0.787064 2.500325 0.8456514 0.058531657 4.717988 -2.6427028 0.24904388 1.055361 3.9666917 5.818806 5.313802 1.1768641 3.0290964 -2.4042418 -3.5691385 -1.5212116 -1.9212902 -0.93662167 -2.2040524 -1.0269092 4.7513237 -0.36405182 0.9071905 -0.5626762 1.2631459 -0.69362473 9.085851 0.9276598 3.2009785 -5.3643923 -1.5041485 -4.373299 -3.3202324 0.22818482 6.399892 1.046951	Isocitrate(1-) is a tricarboxylic acid monoanion. It is a conjugate base of an isocitric acid. It is a conjugate acid of an isocitrate(2-).
24779553	7.4435062 17.701366 5.7396135 -13.667437 1.2436624 -14.271297 -8.983783 9.31947 -12.272688 10.866381 20.439644 -14.574347 5.18281 -2.7011118 -0.6387752 -7.3535967 4.283638 12.997114 -24.721575 3.4816802 -8.815709 -6.0819173 0.12285952 -23.136978 -9.90524 12.010865 1.6276082 21.113636 -12.493486 -13.152951 1.7223761 -11.102082 -6.9596586 11.31023 22.462315 13.791073 -5.662981 26.561077 -2.8923073 11.299291 -2.8325543 -16.86591 -4.84866 -8.485287 -21.254349 2.4279158 -2.1197834 7.2479362 -3.8053536 12.8983135 18.97766 9.96616 14.125119 12.0482025 10.847821 -14.985231 1.1004956 -0.40125245 -2.2584183 -9.564922 -1.7684784 -23.118084 3.575539 28.539202 8.649925 2.079451 3.2696285 -3.7158108 11.979424 -8.633654 2.9410973 -1.1157074 -12.429938 10.505996 -4.5761824 4.74521 -7.6665907 17.142056 6.4527745 6.355408 -12.5664 -1.9491228 2.687284 17.13948 4.404305 -1.3384241 7.1070604 7.120696 27.308258 -16.295385 4.572192 8.937242 14.661542 -4.24014 -2.4366148 -1.0968595 5.4944077 -1.0914261 10.890268 11.977538 13.191986 8.164329 -12.518229 -3.4184012 -19.01108 9.068411 2.0767899 1.7808231 8.161167 19.546577 -10.38001 5.0518575 -20.873907 -5.964412 3.1311545 2.5559425 -12.078345 10.843659 14.615582 17.827515 27.572622 5.262971 -9.360702 -0.67414415 14.508241 -36.04637 20.488674 27.88713 -2.6326606 20.213287 23.133871 -13.376253 -11.363574 10.908428 20.555283 -6.8032913 8.878915 5.0312066 29.325466 5.99892 -11.876265 -0.001757972 1.4967206 10.272515 25.396492 -34.185966 -8.3109865 26.112783 -19.489561 2.4034085 5.959041 0.06638688 -20.186111 5.0688004 -9.034351 8.0389185 10.848851 24.57669 34.095684 -5.949464 -24.270687 6.8146453 -11.511997 -13.945484 18.664333 0.84080815 15.0543165 19.768278 -12.176721 15.193512 8.720067 19.069958 -0.95487535 3.0202658 -4.975807 0.3272019 31.330584 10.658784 -20.020355 -20.690928 0.7418182 3.7867877 -11.181027 2.452616 16.238733 8.075207 -3.534717 0.0037025511 11.223223 15.75061 4.93188 28.040905 -1.2465029 -2.5623033 1.8020322 6.6735153 8.848629 12.076651 8.6386595 4.4859853 -11.341652 -0.42415053 8.493958 7.0405025 7.9868355 -11.909726 1.1950357 -3.7978125 2.9487026 2.41329 -8.461745 0.28464365 11.558287 -18.744648 1.0049345 -2.315149 -7.283089 -6.8263164 21.485031 -8.372702 -9.209906 15.478539 -12.174841 11.522835 -38.40733 5.7621865 -14.908821 0.96563643 -11.88285 13.041188 7.1576467 6.98893 -8.512245 -12.644323 4.393553 0.7022219 26.653734 -2.6098819 -15.292048 -5.534421 -2.0897315 -3.82348 6.9473286 -7.3543835 7.7620225 7.643054 -0.5706575 -3.3464992 -6.944799 21.157627 15.722295 0.8590336 -1.9513073 1.9730605 6.513251 -8.211605 15.598172 -15.6950445 -15.804484 -8.078285 6.8281794 -12.1414585 -2.2206278 -10.007303 12.513444 -0.07926988 6.565514 -11.05338 17.439196 -8.822926 -9.851868 -4.75577 2.132919 1.9425585 4.6891065 29.94259 -7.043783 -9.745458 16.760757 -7.402109 -9.880632 2.6569452 -9.175462 -1.103836 19.3445 10.192044 4.4152646 -8.424006 14.689418 11.583599 15.52894 2.6996005 15.240593 -4.0007167 10.3634405 -12.308484 5.8317957 0.7680954 6.6939597 10.116515	1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) where the acyl groups at positions 1 and 2 are stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
45480643	-2.01205 20.972696 6.0998845 -21.93006 1.8654287 -44.03268 -5.5740366 6.9736757 4.4894686 9.101988 14.915413 -24.548498 -13.709878 11.916278 6.703601 -11.83051 6.551978 -4.023789 -61.052227 23.672485 -27.805231 -35.079613 -17.58601 -31.411144 -25.793947 16.013823 5.1217685 31.409428 -8.700017 -24.039135 11.29628 -15.815363 0.845649 30.597685 41.436832 12.618501 -14.59622 41.282906 -6.8823013 15.4406185 -22.880383 -3.1299877 -5.489047 -7.193936 -25.745539 -13.533766 -1.8481964 9.910849 -2.1344492 48.348766 30.177664 1.3675631 24.553894 11.061312 35.010303 -7.251538 0.93749964 14.83864 -9.045951 -7.347688 2.7729685 -32.927914 7.553818 39.84816 -4.2766433 2.339279 11.810259 9.779946 7.0332174 -13.607615 -6.8451595 7.7352786 -32.25248 19.245337 -5.128559 -7.619566 -32.51631 27.921007 2.742999 21.982407 -38.254314 -14.670916 -6.081939 21.630697 15.450621 -12.847692 16.565954 6.663109 40.9126 -14.018563 -1.8120065 8.220649 5.406372 7.424303 -3.341924 -3.4711263 12.18889 4.106028 5.109749 6.289452 25.631891 2.2874181 -29.663282 -7.3022785 5.791721 14.723471 -2.1317515 -5.2555804 1.6761893 29.004286 -23.758287 9.866539 -16.502148 -2.1775076 30.301863 -19.123795 -3.964957 20.209513 28.601406 28.249401 32.323086 12.598831 -30.55673 -7.179125 25.437645 -65.8096 48.5415 36.71185 -20.002771 23.466347 27.633274 -4.561641 -35.75486 40.97996 48.47035 1.2765379 9.649538 -1.2108039 50.251404 19.882502 -24.189465 -3.720037 2.473191 16.498072 54.990437 -45.468605 -19.45506 43.153545 -39.45594 2.241485 20.962807 2.6670246 -30.02522 16.693075 -11.0213585 13.291306 40.50979 31.126879 55.36725 -16.529654 -50.515198 4.63729 -23.85334 -18.959421 22.754848 -7.119962 65.61398 33.570217 -31.63527 7.957818 17.935678 37.624027 10.352256 1.7610908 -10.657343 -8.649613 47.578064 35.226177 -38.947037 -38.061844 -7.081492 5.504472 -27.938171 7.1722455 19.922026 5.34725 -7.783902 -2.4797401 18.47309 19.196648 20.90776 29.959692 0.7965549 0.98027676 2.2055905 6.5478687 8.599455 12.178793 16.633205 3.971254 -12.321518 -7.2780786 16.066195 35.889965 10.768285 -15.662992 4.773228 6.2594094 6.3371754 17.18887 -2.2927513 -9.289229 -4.22579 -24.43968 -7.509804 16.268456 -19.233189 1.6018453 21.094124 -14.026148 -4.7722487 1.7171098 -13.037303 20.116215 -45.002304 -8.977152 -21.177929 7.3057375 -9.27209 24.081406 2.9880762 14.121019 -10.946499 -9.711168 2.3615422 4.7729325 34.146626 0.99211884 -30.17525 -7.0621414 -2.5523903 -6.6390514 1.5225241 -8.975773 21.304058 3.9498508 6.873168 -17.026043 -17.294764 4.3245215 20.75254 7.8823867 -7.5356793 17.239882 4.890831 10.18451 17.729977 -34.778732 -15.038561 1.8323523 -13.050985 -18.361347 -4.398067 -6.510527 11.411278 -6.8022223 8.396348 -0.16713381 31.663425 -8.614316 -6.2957115 -12.77084 3.9162333 10.755077 36.816086 26.300755 -7.0013394 -10.021973 15.984293 2.6563854 -19.245693 -9.302742 -6.75334 12.074636 34.37211 -5.578275 -7.0390077 -6.0261927 30.435776 8.123098 27.9599 -7.3103733 45.293594 -12.756516 5.9911485 -44.0044 2.9897428 -9.69725 18.334023 18.794514	GPL-8 is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
23576	0.615608 7.1175942 -2.7916272 -2.1026216 -2.1017308 -2.9045362 -7.2819204 3.410207 -6.3188906 4.1865163 5.6768208 -4.5501127 0.8444426 7.152066 2.4682958 -2.9729993 4.675089 1.5404224 -6.974656 5.6702743 -6.726165 1.7138767 -5.1088753 -5.817902 -2.9427822 -0.9882926 -2.124199 8.162567 -1.7792946 -5.791555 -2.8690522 -0.7223103 2.3217459 2.9586105 2.5393963 1.0860125 4.66916 0.31696168 -0.029386759 -0.30614495 -5.676013 2.0323079 8.234698 -1.3324083 -5.7120686 -2.490287 8.872654 -4.452792 -3.2789419 0.44590876 8.269155 -0.5001041 2.0594647 1.6621256 -3.232498 0.07030161 -3.0054002 -5.40462 -6.483188 0.330929 0.49341944 -1.0172149 -1.3962446 6.105935 -1.4141526 4.0290117 -3.2561595 -0.47463545 -0.17218027 1.6017821 -3.2795641 4.8439403 -1.6766083 0.15779838 -0.348463 -1.7474068 -1.7080046 9.496583 3.78071 7.070634 -0.24315831 -3.653729 3.5476177 4.342938 -2.757869 -3.4551606 5.2982163 -4.5323377 11.465867 -5.0735683 0.45980263 -6.926151 -0.6365132 0.6172106 -1.7475178 3.5752015 -2.538953 -1.7488188 -7.484944 -0.008185051 -2.261821 -3.748008 -6.4350467 -1.6936296 6.577048 1.4372498 1.8849311 -4.971776 -2.1997387 4.8992925 -0.9150164 -3.7532256 -3.1172614 -2.572078 6.9056897 -5.012121 3.6376314 0.7057243 3.2914062 5.94202 -2.2558248 -0.17419058 -7.8528733 -0.16510232 7.8814173 -8.663336 5.163597 6.6992736 3.1732929 2.155175 7.802414 -0.6003928 -10.362749 4.3742847 8.283684 2.3478801 1.153654 -4.50337 1.5394052 4.4763217 -1.5340713 2.589625 2.5022402 5.3621225 11.204892 -4.0238886 -4.578522 6.8083463 -5.0708723 3.118928 10.391674 -5.497502 -10.422116 1.1348066 -2.8723497 0.15411869 4.0115995 1.7213464 2.028196 -8.146543 -3.1886797 -1.4842501 -9.075417 -1.6232748 0.22197257 -6.9059505 15.626911 4.0442677 -3.3717692 -2.8643584 -2.269115 -3.878761 7.6381474 -0.3675229 3.937558 -4.3525085 2.6785765 0.51951814 -7.5838017 0.64303875 7.7818527 0.97168195 -5.424723 -0.43186045 4.9510117 0.78268945 -4.9731264 3.5756707 -3.514839 0.47822493 9.427633 -0.29622442 1.0126593 -4.719766 -3.8330398 0.4349956 3.0501618 0.38339347 0.94084567 1.965075 3.706104 -9.611939 2.7063713 3.7897947 3.2299087 2.3214095 2.3693037 -3.9771063 3.7032516 5.561303 1.482389 5.969256 2.4545918 2.1315715 6.591325 1.6976936 -3.4357657 1.5247102 -1.6654651 -0.5733262 6.101935 -12.695492 -4.2525277 -4.3431425 -9.075109 -1.0452635 3.7918756 -5.078483 -1.2305336 -1.4943101 0.46150395 6.082085 4.6830235 1.2999492 -2.1762078 0.41359943 -2.6230435 2.7678835 2.3968732 -0.91652143 -1.4050225 -10.501002 -6.739154 1.4194787 -3.5071576 -3.33479 4.5329804 0.3786145 -7.912007 1.2160504 4.407287 6.6617813 7.220291 -0.601767 -3.648262 2.8420098 4.025239 -7.0029526 -1.4164002 -7.0644035 -3.5407305 0.17820479 -8.917852 2.5211043 -7.578663 -4.777139 -3.030343 -0.6016717 3.7555726 6.197825 -0.055070985 -1.5446303 -0.07929453 7.7867107 12.348671 -5.7003107 1.7790442 3.2033813 -2.6969028 -3.9242222 -7.0249662 -9.598228 -7.259129 6.2318425 4.8277764 -4.708257 0.7907486 -0.9196415 5.0002203 1.4067341 1.9911487 -0.04016819 9.281199 -2.6343203 4.3066735 -4.839215 2.3838863 -0.34557247 -1.1080996 4.5745983	Trimethaphan is a complex heterocyclic sulfonium compound with an imidazolium core, used to treat hypertension. It has a role as a vasodilator agent, an antihypertensive agent, an anaesthesia adjuvant and a nicotinic antagonist.
46224544	11.777888 25.2605 2.325448 -8.960586 1.3894265 -32.890358 -6.847634 14.9031725 9.650505 22.45961 19.60909 -19.896576 -2.7279098 19.210419 8.490888 -5.3576756 19.017147 -5.396544 -44.551758 20.12537 -24.967916 -27.132595 -27.67917 -17.537132 -26.531 8.584727 8.160912 33.640034 -7.275419 -20.150265 0.749304 3.5703528 2.438227 22.92868 32.565987 6.3610024 1.7520719 21.754725 -4.9494834 1.3084581 -17.997036 3.278857 4.3113303 -8.116899 -21.143711 -2.2039351 9.810183 0.7440229 -3.287819 17.40614 24.933249 -7.032611 18.877216 8.320593 23.029541 0.8076191 1.0544736 6.6536684 -9.826505 -14.945182 12.245642 -18.291368 9.132713 28.119074 -12.038533 -3.5690992 8.94268 7.4212384 7.7308464 -2.141425 -3.8810773 12.901337 -30.254091 10.325318 2.9496913 -2.7905421 -24.758156 17.04691 9.11585 9.3982525 -12.548937 -10.449718 -3.0805175 17.468334 4.074505 -11.049883 18.67094 1.2507626 27.077173 -14.358182 0.01632151 -3.675995 4.988424 6.473059 -9.625187 3.7853966 15.82804 -1.5086517 1.6253787 -2.2902827 12.807619 1.3501577 -21.798498 -1.7241786 8.298929 2.4681668 -7.9487457 -6.03397 0.9025701 29.811577 -26.861753 -1.9957848 -4.296345 -3.5910501 21.061974 -11.822541 -4.476731 3.8241384 20.442938 21.456057 20.556923 1.47802 -28.201767 -1.7807906 17.19955 -33.24729 39.505337 19.269743 -12.169193 28.504168 15.404286 4.9867125 -28.75513 24.00405 36.62953 1.1805952 13.368739 3.952878 35.997646 25.979841 -8.869001 -4.0728445 6.133103 20.255463 29.719467 -26.748178 -14.790949 31.982288 -31.032978 4.8698707 13.35261 -1.0605243 -31.713192 6.5973516 -1.3647834 2.5673985 28.23627 26.086235 32.010006 -16.325176 -24.640623 1.9304104 -28.91667 -13.725963 -4.9683743 -13.382232 41.640953 15.743154 -23.919485 -6.8735256 5.7604704 16.835499 14.100274 -3.2385972 -2.639934 -9.732562 26.227158 21.584602 -3.5677388 -0.6595965 -2.529084 3.116275 -13.955417 -0.70546114 19.552277 1.6679103 -1.9912504 -8.352136 6.0604496 1.048861 22.771967 18.480427 9.144489 -11.893736 -1.0115782 12.798262 9.898681 -3.113033 0.46021765 3.8110163 -2.0008159 -7.392792 18.781973 23.488672 7.5713744 7.8716393 6.137492 -5.323005 14.736323 19.638948 6.3894963 3.3222632 -8.314707 -2.1577804 1.5014187 16.846905 -2.6453264 5.698821 11.731144 -2.9187677 -0.1289067 -15.587898 -11.365607 10.610437 -15.673531 -17.894249 -13.015448 3.8027456 2.681984 4.4836254 1.9181902 11.235991 -3.7780266 -3.126364 0.487368 5.700669 22.325876 -4.1560073 -5.869792 -15.171712 -1.3641579 0.3472884 -5.5172515 -2.9287238 7.015643 -1.7040895 -1.4184496 -5.2635713 -6.1839485 -7.5065536 17.520891 9.125143 1.1971608 4.677671 -0.8971711 16.910837 8.482402 -25.929852 -6.010702 3.0102682 -10.787761 -8.655907 -8.688801 -0.9239918 1.8126495 -6.3128786 12.204758 2.075446 14.261322 -7.560017 -2.1331325 3.5517004 9.373905 1.4062316 31.634151 6.4972715 -3.925808 -15.912819 -1.4975401 -2.736825 -5.474003 -8.35114 -5.8483844 0.6009841 12.681319 -20.533298 -12.759851 -9.285605 19.471777 -1.0781516 15.929571 -8.264451 29.54457 -5.4197636 -3.1683652 -30.269556 -0.6054452 6.3444886 10.065589 11.2646	(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA is a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA. It has a role as a bile acid metabolite. It is a conjugate acid of a (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-).
86583380	1.1872098 8.389956 2.3803124 -2.6162157 0.35307437 -7.0181813 -0.41254234 2.6892405 1.2305353 2.1347694 4.4299626 -3.356508 -2.3097098 0.8827598 0.25940108 -0.099538 0.8987383 0.06379671 -9.193856 4.6132708 -4.9319353 -4.5920186 -3.3477564 -3.9692125 -4.1337824 0.7393327 0.68194145 3.3644452 -1.9843115 -3.6779492 0.81628853 -1.924405 -2.636914 3.4684713 5.941952 3.5080209 -0.41335297 5.872984 -1.6878655 -0.79668725 -2.694257 0.13309981 -2.4742694 -3.4805288 -4.4404516 1.0493057 0.99513084 2.6123557 -0.35480684 4.867204 4.7345996 1.2864647 2.8649595 1.5260612 4.091648 -2.301525 1.4104357 2.1118574 -3.0270944 -4.4454927 0.77976066 -5.537564 5.6822367 6.454641 -0.44178474 -0.5338001 3.3285112 -1.8101654 2.08002 1.448635 0.12604496 3.5626545 -4.0815086 2.3347015 -1.6936699 1.1594881 -3.901601 4.4283686 1.2926334 2.6997821 -3.155402 -1.7247403 0.46525407 1.1162307 0.69475335 -1.6435745 5.729316 4.2276917 7.8400807 -1.7014331 -0.8872055 -0.9471022 0.98892593 -0.8680387 -0.5803422 2.415146 2.6159716 -0.36602178 1.7828239 0.99449474 5.077364 2.3052285 -4.359378 -2.9424484 -1.2149843 -1.427057 -1.2283697 2.7936935 1.0893635 3.4682746 -3.130472 -2.6105533 -3.5145245 -1.0844777 4.651007 -0.89393026 -4.2816067 1.3822044 2.8555021 2.1760166 4.389226 2.4650962 -8.162275 -0.20071906 2.2136002 -4.801144 5.9525833 6.484998 -2.3328927 4.1034365 3.2424119 1.2800163 -4.853652 4.342244 7.651205 -1.1547127 1.3017004 1.073119 9.342896 2.0376136 -3.3977199 -1.3690456 -0.4192524 3.5090282 9.248137 -7.415113 -0.5291724 8.084782 -5.335276 2.5063148 4.0830245 1.1601331 -7.119255 1.166169 -1.146725 2.8220804 6.118023 7.7451534 7.8259044 -2.3497415 -4.9283504 -0.41667965 -4.7336802 -2.3413224 3.8170764 -1.5042087 9.363998 0.57644045 -3.9061215 3.0299175 3.158953 5.4019427 3.0353005 -2.7824204 -2.753354 -0.52745885 9.351252 5.1030474 -1.3157632 -4.1229935 -1.9139793 -0.5264658 -4.31457 1.110486 3.4774566 1.0793456 2.3295748 0.14452334 2.751992 1.2563245 2.6233838 6.183695 -0.07624866 -0.26424634 -0.0208942 2.5172615 2.4977217 0.84980184 -1.6000485 -0.34475803 -2.5001194 -1.0611218 3.7587438 4.4209175 3.603753 -0.4998596 -1.4206299 -1.0934144 1.0228808 3.5069711 1.7743397 -0.43117988 -1.1150992 -0.8407675 -3.0033045 2.1304953 -1.988287 1.8742157 7.0122747 -2.7678797 -2.185647 0.34414262 0.20433518 4.5707455 -6.890501 -2.6706731 -3.3882804 3.262777 -0.8771105 1.7500858 1.4705942 3.4982574 -1.4632787 -1.7850631 1.0404388 -2.2876587 5.3601575 0.06604734 -5.0076547 -2.4570525 1.1526831 -0.46337932 1.9080337 -3.4399185 7.6352625 0.75433064 -3.0981433 -1.6434102 0.24816634 2.6797903 3.2603312 2.2311425 0.9334664 0.570222 0.84067786 -1.7242427 1.7293806 -6.3107166 -2.0794544 1.632903 0.3080727 -3.0050702 1.7073226 -1.4680513 3.600391 -1.1669106 2.4715476 -1.0699716 3.5747185 -3.9523964 0.88310933 1.7580491 -1.0314547 -3.7182994 7.548796 8.238433 -1.5771179 -6.7875094 2.0643418 1.1559254 1.0278549 -1.323214 -1.9463063 -0.16529411 6.0848107 -3.4437518 0.13187152 -0.22057918 4.018316 -0.34198833 2.9868774 -2.5560787 6.0443864 -4.2191944 1.4194137 -5.89867 -3.6104867 0.73349404 3.327378 3.7564824	Sn-glycero-3-phosphoglycerol is a glycerophosphoglycerol where both glycerol moieties are attached at primary positions and one stereocentre has R-configuration. It is a conjugate acid of a sn-glycero-3-phosphoglycerol(1-).
443915	-3.0110343 7.400214 0.7387757 -4.7828226 0.7659937 -19.794432 -5.295629 3.2818792 3.4153447 2.3599083 7.905828 -12.1860075 -1.6801401 14.503879 10.87767 -0.3270893 8.864576 -1.9029614 -24.899479 10.707954 -6.0545344 -13.800175 -1.1508032 -11.605398 -1.4403961 1.4069715 0.4689582 12.203197 -3.115353 -5.5546 -0.45542493 -1.8755198 6.7023277 8.137257 6.926996 5.017449 -1.7115151 8.345949 2.901874 -0.525102 -8.721026 3.6678722 -1.7344825 -7.8371515 0.60185933 -1.2131797 8.298152 -1.639161 1.7412189 18.143784 10.787063 0.4821354 6.8815093 6.225048 5.27297 3.3485806 -9.334126 -0.2176607 -4.0316944 -1.8632429 -2.7025356 -7.8162394 -2.596479 5.2080793 -3.6319966 -1.3912737 3.2797625 3.6671267 -1.4396518 1.8976195 7.0777726 1.73539 -5.461184 3.994243 -3.7103417 -7.711658 -16.104488 17.049309 9.294268 9.385568 -2.0795598 -9.47878 -2.9388149 1.6382499 4.3843107 -2.7884076 1.7558975 -0.5092677 14.842043 -7.0855865 -1.2868209 -8.882372 -0.04880826 2.0664945 2.7656324 -0.38662088 6.7377577 0.4970891 -6.223326 -0.7095048 5.7310038 -9.151898 -15.495375 -4.262036 8.007071 2.2529976 -2.052467 -3.9744918 4.312124 -0.07054961 -8.149308 0.127005 -2.948932 -1.6538495 14.931653 -8.802648 0.30404693 1.6519692 7.3640738 11.875998 9.978101 0.32106948 -11.690771 -5.6584806 11.331137 -16.98876 11.772112 12.532046 -10.795155 5.13776 2.7690563 2.591974 -14.386909 5.071183 22.745865 10.157371 -0.3979776 -6.7042656 13.861463 13.912178 -7.5851865 -2.3583825 -1.6465701 7.354566 22.828627 -14.105348 -5.506705 6.7548866 -11.9103985 3.1371937 14.813426 -2.0989833 -20.543581 4.13516 -5.0488744 8.81615 16.144545 6.1251545 8.441174 -11.350089 -12.644565 1.6909833 -4.4077806 -5.0566673 12.0792055 -5.6660886 25.509157 8.428509 -6.1287827 -4.5144367 3.4055023 8.01822 12.182075 -3.2285037 1.7694362 0.82813627 12.528975 6.6553044 -7.1092243 2.709082 1.43443 -3.3036404 -16.766352 -3.44426 6.6055646 -2.871399 -5.9570165 -0.14315844 -0.20079559 2.5679722 9.988939 2.855617 3.4499025 3.3512537 -8.525352 2.1746147 7.3202496 -0.91602683 -0.96256196 -2.9376767 0.31655738 -10.338374 5.3839703 7.741688 0.061450917 -2.2323754 -2.5474372 -0.68594325 5.877731 6.8185863 -0.91220903 6.5413976 -2.71678 -2.9948206 4.1761274 4.0073204 -4.0786867 3.3375764 3.8917172 -6.6633515 1.1478888 -7.2317934 -8.065593 3.6786084 -9.882884 -5.012709 2.912885 -0.57404286 2.3689766 -4.4443703 6.194487 11.314196 3.233721 -2.712612 -6.299076 0.33002362 3.9938874 1.6813943 -7.3052206 -5.9030414 0.09644452 -7.4233966 -6.441234 0.44199127 6.7482724 -2.3466027 3.130177 -4.038113 -4.2491436 1.3682257 3.8251114 8.897978 -0.3845937 3.97779 -1.5685555 2.904849 4.0654936 -13.511796 -1.1910361 -5.842637 -2.823512 -9.932043 -3.8853424 3.4921937 -7.973816 -0.97074306 2.4441252 2.0468047 3.6758876 4.270056 3.366227 -2.4477906 1.159039 15.052309 16.11661 4.7414722 2.677168 2.0989509 5.500627 1.8052006 -9.194068 -8.889115 -3.4604027 5.527379 10.685772 -9.082619 3.875863 -4.283228 13.197304 2.9411504 4.469387 -1.9670873 15.132515 -2.963845 4.9071164 -10.884252 3.6853657 -6.471198 7.959763 6.5333323	Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside) is an anthocyanin cation consisting of cyanidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It is an anthocyanin cation and a beta-D-glucoside. It derives from a cyanidin cation.
42608359	-1.0717314 9.21359 -0.40737745 -13.610534 -4.863012 -18.212109 -1.9536769 6.7395625 -8.951829 3.4954727 6.5532565 -20.390509 1.6455618 -1.0475914 -3.9607127 -5.723206 -1.2798406 0.7021786 -20.627703 7.6739573 -13.544491 -12.015272 -0.43013692 -18.03925 -7.4791827 5.1494694 3.988887 16.622696 -8.217564 -12.761041 0.8274799 -10.05224 -4.4939976 12.695979 11.819798 10.771518 -7.8962927 16.29686 -2.858668 15.103477 -6.7113924 -4.7720027 -4.075574 -5.830613 -19.029728 -1.5695941 -2.1012635 6.248238 -2.7853813 15.604408 12.912789 6.7615585 4.335254 8.883302 8.69611 -4.3382883 5.808513 1.3168759 -0.7234707 -7.4817533 -2.814736 -18.358118 8.95469 20.237823 -3.5965762 6.4347014 9.649164 3.2618005 5.2912483 -0.9497793 2.2153745 8.387735 -13.482946 5.0567923 -6.4658194 -2.235905 -8.313632 8.880373 2.6916351 10.572025 -14.792439 -4.124863 -3.0202162 12.598844 8.668122 -10.449587 2.6504996 7.0482235 19.947104 -3.6875014 -0.13271746 2.2544417 2.7378616 5.015653 -0.6937228 7.327334 1.1257111 -0.6848521 -2.420312 3.8371577 8.993696 3.1776724 -9.438416 -9.419605 -9.652544 -0.2794249 -7.4694877 3.4569292 -2.3134701 11.712688 -7.6452684 -4.1273766 -15.764416 0.46934596 1.0492969 -1.8209901 0.58516306 11.171772 7.751562 13.070283 10.290191 5.0288424 -10.85905 -2.2759235 2.8877985 -16.240894 18.407484 22.485888 -4.6045017 2.8475852 19.373262 -2.9947314 -12.479771 9.375477 12.31394 -4.5110545 -2.556177 4.0008216 28.164774 -2.5737586 -10.635311 -1.5378292 -3.4208221 9.541518 19.658705 -25.569979 -4.509418 11.326418 -7.80752 2.7925808 1.0050964 -2.959202 -18.370785 7.0918045 0.60722774 3.35913 14.360699 14.7182045 19.297749 -2.9945266 -17.905512 3.644664 -4.6804657 -14.688939 2.881621 -6.143557 19.718533 11.758849 -7.8080993 6.8792033 0.83376193 16.404556 2.4515214 4.833986 -5.8756514 -2.9451156 24.620647 15.085761 -19.381783 -24.823807 6.8657527 -3.9581416 -12.374287 5.7270727 13.033321 7.589562 -8.540832 4.538266 12.3765335 14.915224 11.558941 20.953854 1.7118794 -7.1016645 -1.164016 0.22797789 8.058162 8.916925 5.4931426 -1.7234676 -11.875345 1.0694662 6.4672556 9.181697 2.5511365 -7.7824616 5.31738 1.2366493 8.118278 5.8786983 1.4334483 -2.501682 2.6500082 -6.0148444 2.2080991 1.226759 -12.027867 -3.0207875 15.601935 -3.273921 -5.4997168 9.545012 -9.891511 10.591412 -27.467897 4.091462 -9.600362 8.806363 -12.50297 12.819675 6.087166 7.429386 -10.842792 -8.782386 8.785596 0.9274957 15.11095 -0.8997171 -10.308894 -2.7467375 -2.3023968 2.1144288 4.0189238 -4.135388 7.7126675 -2.3782353 -3.2164998 -5.340199 -11.037218 3.1462638 13.050114 3.4222019 -4.5201907 5.7164764 -1.9775255 -2.6941915 11.54822 -7.9220552 -3.101406 1.3562043 3.232494 -11.7646 1.4024718 -4.435198 6.656581 5.4789057 5.962472 -3.6191607 11.061326 -8.456545 -4.2680435 -5.15518 1.7922516 6.414297 12.242957 9.379389 -5.2353277 -6.950425 3.2931535 -7.107333 -13.201181 2.0673966 -0.32263175 2.6562915 14.002405 3.1571841 0.9934842 -1.9454691 8.601364 0.8234862 17.69651 -0.8005529 12.485936 -12.597393 -2.3181481 -19.973608 1.6657422 -1.4296973 8.855521 9.424998	Fumonisin B4 is a fumonisin that is fumonisin B2 that is lacking hydroxy group located gamma- to the amino substituent. It has a role as an Aspergillus metabolite. It is a fumonisin, a primary amino compound, a secondary alcohol and a diester.
7059388	2.7709732 3.9071443 2.9696295 -2.4329677 -0.671869 -5.8634524 -0.45814455 3.2494287 0.26842034 2.3634298 5.5016646 -2.5760498 -1.0311395 -0.79650766 -1.3058949 -2.8036087 -2.601832 0.6142603 -3.196622 1.2405871 -6.033509 -4.3436565 -4.697478 -2.7165637 -2.8448207 1.9926901 0.59212714 1.0602427 -1.4365327 -3.0960016 -1.6705444 -3.477108 -0.49665484 1.9525276 3.6657581 1.6830543 0.49918595 2.8860095 0.13943999 2.5089965 -3.3483908 -2.3550081 -0.97356576 -1.6502799 -2.4789455 2.7839363 2.2172804 -0.13664995 -2.660143 0.065665975 6.8338604 -0.8216226 2.986761 2.126799 3.6360369 -1.4717073 1.1533318 -1.4443979 -3.5587869 -0.84205776 1.512656 -1.7726337 1.301529 1.9001445 -0.36795217 1.8076092 2.0359685 -1.0839616 2.4681177 -0.7794632 0.5138433 2.4100537 -3.2676384 -0.8033854 -2.2741556 0.18805239 -3.9690542 -0.0019838288 -0.18809319 2.2162514 -1.3345025 -3.7221458 -1.071383 -0.5181395 0.18907693 -1.5529307 3.417591 4.1530895 0.86566556 1.8898318 -0.94420856 0.85745114 -0.062938035 -0.9379108 -4.0286217 2.1003406 3.6851184 -0.72790337 0.36877435 -0.07483095 2.9690442 1.6171749 -2.4564693 -1.8125459 -2.9646697 -2.2438016 0.35983908 -2.2375522 1.5018477 2.2575634 -2.593874 -2.6946685 -1.3756903 1.1361544 4.810076 1.0079712 0.10508126 -2.1162434 3.5229924 0.54893374 5.076651 -1.0879893 -6.3583593 -0.62905157 1.1097138 -3.7186203 4.5443435 5.1764946 0.886256 1.3836509 2.9304752 0.39695355 -3.2898026 1.9494295 3.0923307 1.1783383 3.5595438 -1.149963 5.3695536 0.02847913 0.41981265 -0.7712068 0.4132024 3.8930051 5.1484284 -3.492279 1.7125263 5.11189 -1.293896 1.0309287 1.6608824 2.3550813 -4.8703337 -2.8161945 1.3643831 1.3629558 3.7216368 3.329576 2.662497 0.12854043 -3.1027339 2.2574403 -2.1245384 -2.9169645 1.6277101 -4.9265356 3.6191986 0.6490769 -5.278337 2.1505136 2.0232131 3.6646757 1.2844168 -2.2574031 0.0069178194 -1.9107064 5.1950293 2.1076322 2.6217973 -4.1078286 1.5144875 1.5230662 -2.397995 -0.56622887 0.16994645 -1.1541646 -0.34920543 0.24836081 2.0533602 1.8596829 2.4308758 6.1369753 0.3961571 -0.674669 -4.6204076 0.654837 1.0584439 0.51830435 -1.5773097 -0.54140186 -5.4185457 -0.7782072 2.3875103 3.6786368 0.8893757 1.019588 1.3681672 1.1160619 2.722834 3.7095485 -1.0239112 -1.3867147 -1.3454915 -0.06552623 -0.5326104 -0.104004145 -1.3045564 0.6718282 4.1545315 1.0169992 -0.8280629 0.3867066 -1.6411827 1.4719939 -3.7682219 -2.7825713 -0.5072467 -0.8127277 -2.497281 1.2537425 -1.1786107 3.8836064 -1.6998972 -0.61446947 2.1456296 -1.6634235 3.858062 -1.9740444 0.30789763 0.38488525 3.0939128 0.4705393 -0.64099675 -2.6597269 3.551763 -1.3222194 -1.5009977 2.2516236 -0.52735126 1.3798809 2.3085854 0.86141664 0.73018974 0.9977628 -0.43294933 0.7559921 1.0441042 -5.210774 1.3694837 -0.4608196 1.5477525 -0.7209174 1.9941323 -1.149648 2.191349 -0.048617482 0.65870917 -0.041992348 3.741472 -1.5771043 -0.690607 2.3261414 3.5616248 -0.08758581 4.947611 1.6186057 1.9093511 -3.6233044 -1.3046937 0.08351576 1.4982967 -2.4778216 -4.3760223 -1.0952928 3.600259 -1.8206363 0.49247402 -0.7512743 1.3108741 -0.33888066 6.04056 1.3201573 1.8379946 -2.9456983 0.8039093 -1.7542878 -2.9207497 1.402009 3.5821424 2.2243357	O-phosphonatooxy-D-serine(2-) is an O-phosphonatooxyserine(2-) that is the dianion of O-phospho-D-serine. It has a role as a human metabolite. It is a conjugate base of an O-phospho-D-serine.
85599	-6.577717 14.063078 -11.074043 -7.1585064 6.278892 -20.104265 -15.6938715 7.614075 -3.4667938 4.5520067 17.921995 -16.512543 -2.2290545 16.387024 13.473577 -8.288715 4.1800923 1.8065617 -26.211641 9.9975815 -15.821345 -9.12563 1.95059 -11.362944 0.30582252 -3.1424103 -0.9869014 13.462525 -9.469131 -10.1258 -5.716481 1.6768245 5.632133 16.482153 0.1658032 16.58803 0.95191175 9.201915 3.2423654 -5.748327 -3.9695597 2.1601126 2.663816 -6.519198 -7.2591763 -4.656951 20.977022 -12.107104 -4.6852927 15.883275 12.61097 7.089318 13.704003 11.198913 -2.7443016 6.9479427 -12.804276 -2.7780821 -13.08633 -5.4522805 5.9447536 2.783034 -0.34041083 -0.56148696 -12.187028 3.2627387 3.5510693 8.552053 -5.27317 10.473369 9.066077 -0.81631196 -6.1404867 -0.22834884 -8.023116 -3.1289823 -13.394554 18.624136 23.586773 24.379578 5.921356 -11.602303 0.94714653 6.204961 -5.0137234 -2.5353155 -6.7961006 -1.1044533 17.552614 -5.817936 -4.4558053 -15.345791 -8.199406 5.37815 3.34367 6.0661263 9.794161 -4.9831834 -13.716584 8.489172 -10.722528 -7.731732 -19.315199 0.14247087 9.690733 -2.081872 -3.5994618 -8.146794 4.3281736 5.8272586 -24.09647 -6.5247207 -4.7923346 -10.269527 14.536867 -6.7558236 8.741089 7.248299 -0.62418073 23.780092 13.134217 -7.300337 -17.274689 -12.443784 23.716917 -7.541202 22.964937 5.1899996 -4.9529924 8.3029 12.645137 -2.0089486 -15.118746 8.321164 17.277426 5.3542566 0.1261901 -15.980054 6.51351 16.068817 -9.573452 -8.146464 -2.3395317 5.9423785 22.406591 -8.737035 -14.131345 9.049823 -16.284254 -0.5026109 25.96158 -14.777779 -19.800516 0.6950053 -4.463811 -1.9604886 12.371306 -2.8994365 -1.1292886 -13.732732 2.4235573 -2.456825 -19.373722 1.5373414 13.738572 -10.4184065 21.702774 6.336137 -8.33908 -11.62218 2.6139524 -5.853129 17.85476 -7.172577 6.6216116 -3.674083 13.219215 3.0939376 -7.4194965 3.3890002 10.588334 4.961346 -8.116339 -3.8200073 9.038768 4.9100103 -11.851983 11.058483 0.94246256 -2.4531891 19.0064 0.6368839 2.989388 0.48304272 -11.817106 -9.141633 7.304585 -4.784041 -2.4471252 -6.993841 1.5880795 -29.864368 10.434571 10.197086 1.7724454 11.251018 -2.8321695 -4.0358324 17.755604 9.454673 -8.976094 24.241344 5.005255 12.754199 12.6543255 5.7060533 -0.66524315 6.0888066 -9.534037 -5.98707 1.6328067 -24.054628 -18.048986 -2.1137185 -10.914839 -5.2150435 17.464367 -10.371962 12.43632 -7.313104 0.24750428 25.665203 5.883094 -6.7225432 -5.2761183 3.1384401 1.7252384 1.1946878 2.485959 -1.354299 1.6256263 -16.432367 -10.374124 1.5038662 -5.616644 -3.8836262 16.939178 -4.864106 -8.038232 2.4363017 3.3758707 15.810871 16.360395 0.06376001 -15.770119 -1.7345356 10.206136 -8.369059 5.1638627 -14.359949 1.2899361 -10.1112175 -7.993863 12.984224 -12.989089 -3.7807865 -0.5213629 9.415392 1.5521563 13.102143 6.443385 -3.0733755 4.3236804 23.517492 28.484238 -11.222066 9.520571 6.4061522 8.641505 -3.6303585 -20.833668 -17.830494 -6.3513794 20.759157 19.229656 -11.795372 13.081555 -3.8487597 15.978624 -5.328504 8.227276 -5.1535916 16.537233 -8.255054 2.9125047 -9.629701 4.0085864 7.262847 4.430513 7.694784	Reactive Blue 5 is anthraquinone carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has a role as a dye. It is a conjugate acid of a Reactive Blue 5(3-).
6450190	10.675113 8.472847 1.0542438 -8.382764 -7.9381824 -6.3233185 -11.645453 1.4292743 -10.095907 11.401065 21.29571 -8.47518 10.84727 10.910794 6.722557 -8.906515 13.249075 0.452142 -14.6974 4.4663386 -0.22349413 -8.567574 -5.330584 -7.7408013 -11.422735 0.7373502 10.63587 21.650034 -4.0935273 -11.805564 -2.0110166 1.9500754 -3.9153218 5.056228 18.806791 6.7719073 5.636601 -0.7073227 3.3002665 1.6511221 3.269886 -0.4711709 5.421178 -5.3020315 -0.10491997 6.774953 0.250819 -4.126892 -1.4401425 -4.1112714 10.352596 1.0252843 -0.47978082 3.5263846 -1.2050582 2.507287 -5.795579 3.7514913 2.2090862 -3.4351115 7.099013 -0.82244337 -4.0536747 9.350309 -2.9194899 4.1100674 3.62588 3.6523433 6.810726 -11.692363 9.741685 -0.6941029 -13.558035 -3.218569 -3.5489395 -2.8205347 -10.564777 11.240756 7.9753175 8.730126 -5.1004286 -0.61968434 -0.5299654 13.610156 0.93885785 -2.8356795 -8.747476 -8.18579 11.036902 -4.5215163 1.8226473 0.06452118 6.3821397 3.5605319 -2.410239 3.3100004 -0.021241784 -0.5854146 -6.0148244 0.5908516 6.347949 -9.657146 -6.583667 -1.0973555 -1.7456739 7.258639 -4.012455 -4.0543137 3.721578 3.4362345 -4.2407985 3.955305 -12.494273 -10.500119 1.670641 -5.9301662 -6.3265862 8.009856 5.7871795 13.621821 9.006945 -2.2638516 12.22038 0.1418204 8.883994 -16.895733 10.863461 5.5307307 -3.0795732 8.655429 2.1619031 -2.327445 -12.829931 4.6545815 7.601515 -2.5818164 -0.22443955 -2.4846935 15.812679 12.31153 -1.0800561 0.7179179 2.0250723 6.298122 5.71345 -20.640644 -9.468595 7.512257 -4.246716 -6.495364 -8.7569475 -1.7902815 -10.997861 5.7754555 8.70562 -8.113947 -4.8697257 7.748112 12.285757 -6.525361 -8.1117325 10.370407 1.2479342 -5.9830985 3.7236836 2.9142325 2.320958 13.288399 -5.601684 -1.6120775 -1.0147156 14.628852 -2.3341908 6.8220763 -6.4657536 1.5775893 6.4670644 5.485882 -1.9457197 -0.19656383 3.2338107 -0.6621772 -11.823038 -2.9835937 0.4223165 -0.28288832 -12.348911 2.341135 -4.1940794 -0.028036945 6.802037 9.494449 7.749037 -5.833334 9.12644 7.19881 12.907454 -6.7072964 7.6525974 5.8792434 7.1734533 3.7671318 1.0482916 3.6883159 -2.7051296 -1.684146 5.413775 -7.6217976 7.981136 -3.4125228 -1.4976553 5.592894 6.871964 -4.0244403 7.6176233 -5.169744 4.3939614 -7.424542 1.8817412 2.1286242 3.779996 7.200863 -8.899253 0.2324102 -5.5008707 5.1985393 -1.5366453 0.28437802 1.865088 6.5715404 0.34811667 5.4795084 3.472563 -6.3854003 1.8195623 -5.075324 -3.5352368 -8.499098 -5.873293 -13.647427 -6.350118 0.20172991 -2.4184089 -4.256519 -4.6100507 7.7683325 -3.9257083 4.4766645 -5.6385183 5.9089193 2.3828 4.2961564 2.060786 0.60575455 0.24401046 -3.2348325 7.704527 0.55352247 -2.5643504 -6.577277 -1.5834872 -5.087953 -9.131678 -1.9949089 -7.331927 6.844154 10.549257 2.721685 6.6565566 -1.4322222 -3.726931 -5.177209 1.1066028 7.258691 -5.972175 3.632302 -0.019549087 9.991204 2.787088 -3.3524394 -15.494627 11.762802 -5.434463 1.2986897 1.7862844 2.2349405 -2.7799363 1.5564972 7.0932236 10.073268 4.556186 4.2427993 1.8369886 3.3727896 -4.379114 -4.2307844 -1.1884822 3.99571 3.066995 3.91599	10'-apo-beta-carotenal is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 10'-position. It is an enal and an apo carotenoid.
51041096	2.8677428 13.357532 5.994722 -4.4106207 -5.961149 -29.945312 -2.9927702 -4.3902035 20.84402 14.540865 6.499881 -13.051499 -18.013918 26.486933 11.22645 0.45439273 24.138067 -14.229975 -42.444916 20.534874 -11.830069 -35.293365 -24.08187 -3.7569199 -22.139948 7.0283394 0.6455369 23.344778 2.442914 -15.437899 6.065289 -0.12494418 0.5023412 17.166592 37.43374 -2.967203 -8.649386 20.62301 -5.57846 -0.44032004 -23.471638 10.666443 15.302359 -3.2240775 -5.23355 -3.763559 -1.2283245 8.848852 -3.5700648 33.35803 15.976295 -13.208746 17.64055 -1.7745357 22.40921 12.702028 -7.6729255 24.006887 -6.330375 -1.600782 13.660447 -17.096828 -3.3058436 25.062943 -12.848222 -5.4114037 6.6072493 10.02856 1.506485 -16.519833 -7.797695 7.769047 -22.321268 4.189181 7.445905 -13.415137 -22.03119 29.373827 1.6945325 10.361579 -16.282848 -10.5308275 -6.2134786 13.280844 9.815401 -8.745174 16.27172 -4.663573 22.309677 -8.219846 2.8274028 -2.4731076 -6.0548224 5.9645195 -3.3232539 1.061678 9.552206 10.585006 -5.7433767 -9.421411 14.428731 -13.949033 -23.713987 2.0153031 19.360567 13.914262 -7.9106655 -10.904506 -2.7816806 15.713413 -18.857746 14.483621 10.25686 -5.0948186 29.857113 -20.452677 -4.4439774 4.652606 20.74859 18.80948 15.475784 9.727053 -19.782093 -6.890666 18.817366 -40.128002 31.13914 12.576185 -21.372393 19.772175 0.49452615 6.161748 -28.26515 23.602974 40.940372 12.719691 11.181023 -2.3305843 31.281313 27.49398 -18.785124 1.6256 6.607785 8.571357 29.238575 -16.605148 -19.881418 25.864725 -22.409525 3.611985 5.510349 4.1278906 -21.170622 8.9284115 5.5665474 6.380958 29.762724 18.524885 34.72841 -12.808366 -28.281397 5.236316 -15.683383 -4.4219613 -7.3513384 -1.1120968 47.66411 12.855968 -21.216871 -4.297917 14.679934 24.007854 8.795822 -0.74434805 -8.610213 -2.0529518 12.8350525 22.817858 -6.2681584 1.1242899 -20.976995 7.176567 -22.778433 -0.9121219 7.7937465 -8.095829 -2.9491732 -8.095173 5.302944 -0.8249998 18.98838 13.655357 8.03179 1.5947824 8.188519 9.777139 11.807469 -0.5865347 4.4598365 7.1965737 6.1214194 2.2655723 14.453022 28.640896 11.803399 4.361496 3.0215924 0.5181156 3.7865415 17.971136 4.831288 -5.2149215 -19.135788 -14.751038 -3.764001 12.922789 -0.4657629 -1.2980657 6.9706016 -5.1679797 2.610961 -9.076448 -4.8961287 11.393012 -4.736933 -24.860662 -17.58036 7.1926184 10.507184 12.479514 0.40692273 3.3409429 9.680018 -2.5006678 -2.436451 4.281988 18.875872 -0.7953143 -21.685408 -20.627375 -11.691923 -1.8942703 -8.992789 1.3682033 4.9980593 0.876512 -0.27339357 -1.4312781 -6.625577 -12.559151 6.6851735 5.8139105 -13.6584835 9.75132 11.911911 22.107208 5.3038826 -24.290737 -5.51239 6.6362615 -22.760937 -4.226984 -4.3050323 -1.6784209 -2.6085649 -10.390536 12.946588 3.4897935 17.877804 -5.8337064 1.7249767 -1.9877001 -3.7490788 12.827932 26.534271 17.11686 -5.2624226 -6.502793 4.745828 1.1067458 -12.562987 -9.181747 1.0470403 1.8045368 10.286276 -19.140242 -21.425484 -7.0857334 27.309256 10.096324 9.474363 -10.583127 39.237656 3.4387553 -2.0066636 -34.130302 -1.1655179 -10.508999 12.390399 13.925632	3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]asiatic acid is a triterpenoid saponin that is asiatic acid attached to a a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a triterpenoid saponin. It derives from an asiatic acid. It derives from a hydride of an ursane.
90658576	9.575181 20.997458 7.446621 -10.199929 6.8839355 -24.499893 -5.7365656 17.525665 1.8491895 15.480448 20.19674 -16.125334 -0.10640996 6.375983 5.3652935 -12.448274 5.063013 2.2272844 -33.712162 11.168046 -22.33608 -18.769388 -17.652977 -21.284246 -17.885384 10.937781 4.3697085 20.90489 -10.684465 -17.130344 -1.0172565 -4.8892264 1.3225251 17.173445 22.533867 10.846047 1.8445089 24.187416 -1.0520266 8.39595 -13.889644 -5.4328456 -3.8632987 -8.559694 -20.64507 2.032218 7.5633955 0.3755016 -4.726125 9.002998 25.478369 0.85003847 16.437317 12.917497 19.767677 -9.050466 3.2591462 -2.7560701 -8.766383 -13.229558 5.246745 -16.305216 8.187993 18.424305 0.36450642 -0.24356386 7.2697062 0.78466916 6.708618 -0.95149755 0.98063767 5.6700163 -20.78967 8.915716 -2.6782649 3.103407 -18.467314 10.055795 6.941172 5.8892546 -10.8141575 -11.033482 -0.6459437 11.030773 3.3690083 -2.467546 13.106936 9.096276 20.455372 -11.582765 -2.7237701 2.3997514 9.51431 1.7807864 -8.16968 -0.020741109 15.130614 -1.6628443 7.7770333 6.767167 11.90382 10.246221 -12.424882 -1.3739427 -7.2412405 -0.54660845 1.7979648 -1.7267312 9.9575615 25.202389 -20.141338 -2.2524981 -15.944525 -3.760248 15.126813 0.6409747 -4.483318 2.0250304 16.92737 16.8136 24.977533 -1.8597219 -25.51227 -0.69908375 14.278493 -30.472055 30.803669 20.722548 -1.8226866 23.688747 17.922958 -4.243527 -18.44514 19.378998 26.59854 0.47962332 10.471658 0.46333593 31.08354 15.071035 -2.9676151 -5.467703 4.4750233 18.26272 30.628222 -28.55532 -6.396062 30.591612 -24.93581 2.660299 15.025519 1.1735864 -25.275393 2.3433168 -7.4081287 6.140368 18.624107 24.148703 28.243668 -10.747489 -17.71595 4.6771126 -21.884037 -13.771689 13.075658 -11.077221 27.45645 16.25801 -20.079052 2.3906648 8.259071 15.975129 10.020432 -6.2299614 0.66779554 -6.6572304 28.615557 11.304338 -3.8214092 -10.777044 2.160736 0.71887225 -8.723966 -2.8949122 14.480475 2.1727533 -4.3219905 -3.1903768 5.890192 3.6532965 14.698606 18.42475 1.0649126 -3.3214881 -7.2801123 5.994497 3.67282 -0.57262343 -0.21884167 -0.6606267 -11.461233 -10.906526 12.274972 17.868282 3.6328287 0.35877806 3.3465312 -3.6758072 13.46552 12.636423 -0.036092117 2.8228512 3.371139 -1.2813973 0.13760793 9.222239 -6.444284 5.2015724 16.561184 -2.0184164 -4.1758103 -4.4181504 -11.453537 8.880042 -24.561975 -8.826225 -6.47802 -1.177692 -2.178393 1.1243738 -0.87091684 13.620261 -7.238178 -8.799868 2.4297676 1.7297064 23.201902 -5.5121975 -4.069884 -4.8468833 6.7233605 -1.6802809 0.2755037 -8.302831 13.421238 1.207122 4.045592 -6.6986074 -5.4860697 3.7572923 16.848278 7.0872073 5.347995 0.81851393 -1.2502885 6.0935855 8.402559 -21.643566 -8.615177 -7.074865 0.4500525 -10.463256 -3.8513958 -5.8920403 9.134323 -3.744781 6.7018166 0.73260695 13.83732 -7.406772 -2.8944533 4.555957 14.64129 0.7998325 21.037363 10.181354 -1.9420655 -14.051117 4.532807 0.7895913 -0.36243188 -6.418174 -11.0598545 -0.23585829 17.23373 -5.3203816 0.5068869 -8.632471 10.569263 -1.2415602 20.149122 2.051564 16.538868 -6.175644 6.4226556 -18.438662 -0.6929736 9.355796 7.1736603 9.540396	(3E)-tetradecenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3E)-tetradecenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (3E)-tetradecenoyl-CoA.
12306055	3.60293 3.9561806 -4.0885715 -1.904222 -3.4350674 -0.45149592 -4.863627 -0.72331494 -1.0760757 2.8957715 2.1065402 -3.9275868 1.1106815 11.764017 1.0688205 -0.22394884 4.213705 -1.8760995 -4.260427 4.5900464 -4.7761855 -3.3182054 -4.4424906 -2.0170271 -3.4539356 1.2769564 -0.09890044 9.608742 0.2135678 -2.4001458 1.7568461 -0.31617254 -1.0080388 3.6701488 6.646575 1.1461527 0.91464806 0.85920775 -3.2749074 0.39908877 -2.22954 0.3796164 5.6231284 -2.5635548 -0.27748057 -4.101053 3.6985478 -2.6092172 0.41511753 3.7466285 4.5528884 -2.2763798 1.4603249 0.7543802 1.12867 2.0551584 0.9564568 0.59031034 -0.9333269 0.69306433 0.36530593 -4.079116 -2.179263 3.9817195 -0.61983275 0.6745262 0.72024226 4.214397 0.13777235 -2.0866435 0.15470022 2.919991 -2.631577 -4.626788 1.5855211 -3.0016997 -2.1421592 7.204318 5.423168 4.5546823 -1.3903815 -0.22271934 1.2232878 4.535477 1.8157169 -3.6827197 2.1433444 -3.690584 10.835937 -5.374554 -0.37595904 -1.3567772 -1.3544539 0.29977396 -2.3159485 4.7221184 -1.1976136 2.7350602 -2.6730719 0.3787598 1.1879689 -8.666299 -4.7581835 0.028171327 3.4633985 0.11130912 -2.655625 -3.1462886 -2.3336635 1.6141392 -2.2547746 -0.07788673 -1.1346927 -1.3336718 3.608401 -3.3096433 0.7685642 0.1554425 3.2712288 4.0954223 1.0025678 1.7673769 -0.974782 -1.0215486 3.4561365 -6.900291 6.128651 2.227017 -0.99485135 4.338974 5.291395 1.6480367 -7.984422 0.57756793 5.3956995 2.348062 2.0936363 3.4114327 5.273847 5.501284 -3.6385124 -0.28501058 -3.6612744 2.6023612 0.43228298 -4.1195483 -2.3444555 2.277907 -2.8185036 -0.23524761 -3.0678878 -3.0169032 -7.377981 3.0795617 1.7878376 -4.0620885 2.630441 2.6149094 0.9034797 -3.5419903 -2.4174626 1.2164204 -3.8225436 -3.1874356 -3.3798642 -1.1306361 1.7548466 1.6575372 -0.12489924 -0.98704225 -1.892494 2.283215 1.0929629 1.8728288 -2.524048 -3.1527061 -1.3320582 5.1880407 -1.0177535 0.92291415 2.47989 3.3990963 -2.2401829 -0.75141925 1.7396704 -2.0853739 -2.5826788 2.9897127 -0.1967148 3.0533383 2.7506795 2.9129224 2.4546912 -3.2174795 -0.33818686 -1.3732421 1.3151755 -1.148716 1.5747603 2.5064762 2.5001504 -1.244639 2.3366752 3.258087 0.39724544 2.305674 1.6720972 -2.4780388 0.9405467 2.6466744 1.2746856 -0.4068406 -1.0234408 0.08349447 0.20046034 1.6210709 0.6011626 -1.0012796 -0.79696804 -0.64317137 1.8041027 -3.9163752 -2.6894138 0.8421941 -2.4109638 -2.8318892 0.694812 -0.69765145 -1.4540709 -0.12596932 2.075907 1.1373572 3.9481907 -2.9300065 3.3758755 0.05838269 0.8744614 0.7232585 1.6494529 -3.2302032 -4.225252 -1.8304136 -2.0230203 1.2320781 -2.0967543 -0.67972136 0.9800637 1.9117138 -1.2835625 -3.1788893 0.0059802085 2.337295 1.2772253 1.2166433 -0.47691047 1.727005 2.999771 -1.3320158 1.204421 0.40861475 -3.7861948 1.9950331 -4.033738 -0.100216046 -6.226328 -0.74729514 0.3730131 -1.1599969 0.40371194 2.5878422 -0.7622287 -1.7617159 -2.4341557 3.9308217 2.0487642 -4.5250444 1.7132066 1.2170651 -0.7018205 -3.9503355 -7.1305656 -1.1685283 -1.5339942 2.9796042 2.1191826 -4.824397 -4.852498 -0.10241938 3.2187192 2.2930264 -1.1864039 -0.29839674 5.9771004 -1.9843118 -2.7469287 -7.880883 0.89326864 -1.3330333 -3.1654584 3.5073128	(-)-delta-cadinene is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (the 1R,8aS-enantiomer). It is a cadinene and a delta-cadinene. It is an enantiomer of a (+)-delta-cadinene.
46878477	0.7006411 2.7633197 3.324684 -7.6032963 -1.4429522 -8.341849 0.39829296 4.315069 -3.653174 2.9590986 5.2239904 -4.7501297 1.5363592 -5.6786985 -2.14536 -6.019029 -3.0188234 -0.11344427 -4.0924535 3.6904764 -9.098957 -6.630881 -6.447434 -8.360613 -1.9148843 5.613002 5.992226 3.1578772 -2.8043025 -7.6583185 -3.106015 -6.853273 0.31406686 6.753696 3.2606406 3.6326678 -0.41958463 5.9359365 1.5789976 10.343889 -3.5937076 -4.6681476 0.1995054 1.2084723 -7.684865 1.7890458 0.8369515 1.2934761 -4.9079094 4.2326746 8.107309 1.4410696 3.2187703 5.495794 5.894653 -1.1740308 4.88054 -0.26034546 -1.601355 -0.80323374 0.536216 -2.8199787 4.0208216 3.2482138 -4.381347 3.5704267 3.296382 0.14620751 1.226905 -0.261667 2.0208006 5.1416545 -6.3627396 -0.9329184 -5.577758 -0.33725035 -4.838016 -2.6217873 -1.0756365 4.3488517 -6.2935557 -5.9787188 -2.7108421 3.6914616 4.14245 -3.5409691 -0.39645797 6.17414 0.52687997 2.5299346 -1.0601032 3.0846567 -1.1468151 4.283991 -3.0018995 1.1348217 1.8760433 -2.2573197 -3.187977 0.783125 2.9503531 2.719621 -3.9343486 -3.5803196 -2.1421294 -2.8730218 -1.423148 -1.6751333 -0.6431834 5.585 -4.3620605 -3.2532845 -5.1529727 2.2277853 1.6052659 -1.2339772 2.1459582 1.2183347 2.756448 4.20454 5.1747394 -2.1669297 -4.0123115 -1.8037472 1.6837399 -6.043488 7.9519353 8.023357 -0.033927232 2.2020075 8.496515 -0.24761939 -4.922741 4.946124 4.2098994 -1.140621 -0.4570491 -2.0938485 11.668924 -0.46238473 -0.3969941 -1.6353163 3.7241597 8.33941 8.271781 -7.6348586 0.25777397 5.37938 -3.5411155 1.1714493 1.4655854 1.3318603 -5.204775 -0.19033821 -0.05764693 -0.6719091 6.441428 3.3930686 5.120249 -2.0644052 -9.720411 1.8200637 -2.6052911 -5.972047 2.4395995 -9.15499 7.2180214 3.519407 -6.4966636 2.8895848 -2.0593874 3.0690506 1.2132183 0.20713916 1.1163574 -2.8159704 9.63974 6.466291 -5.093614 -10.16025 7.552579 -0.41587695 -3.6911187 3.7900584 3.7655096 1.6514124 -4.3362684 1.4953456 3.0530043 5.8011785 7.4387193 8.714467 0.19047846 -3.24037 -6.4291034 1.6955407 2.4268384 3.4485025 2.4757314 -1.9416574 -6.5050306 -2.642724 3.2175415 6.060016 -1.9592463 -2.6108468 4.1364765 2.7516704 3.478073 4.25613 -0.46502468 0.34340227 0.44695377 -1.3996906 4.4034033 1.7772882 -8.295007 -1.7324423 3.0889115 2.0387442 1.8310841 4.821764 -3.90854 3.126632 -9.203844 -0.14807418 -1.0006764 1.7067553 -6.52187 3.8804493 -0.94329756 2.7350965 -7.3179884 -3.8115578 4.4353895 0.83318645 5.3680744 -0.92628807 0.043240517 2.2214816 6.2882247 0.15745878 -2.098044 -2.653382 2.507869 -4.366977 -0.342132 0.59025466 -5.7591705 3.0728803 8.262883 3.2565129 0.41965398 4.193388 -2.952461 0.22756198 7.3950744 -5.5471377 2.3203182 -2.4062018 2.9146256 -5.893417 -0.076266974 -0.9915192 1.7215886 1.99792 4.0130587 2.9892542 8.972003 -3.3772545 -3.2317762 1.9436727 6.7751656 6.5344944 7.131008 -1.856436 0.99826455 0.24728967 -4.1756287 -2.671461 -3.7730541 0.5804946 -2.9296706 -0.38234907 7.3113837 0.27178818 -0.14111045 1.1192117 4.238757 -1.6114056 13.024251 0.1930826 4.601159 -3.3542733 -0.9822334 -6.3782344 0.3610633 0.93302596 7.6648393 2.2309217	S-sulfanylglutathionate(1-) is conjugate base of S-sulfanylglutathione having both carboxy groups in anionic form and a protonated primary amino group. It is a conjugate base of a S-sulfanylglutathione.
7111	-1.1754608 4.650803 -2.8231692 -1.984334 3.7740188 -6.88754 -6.6700196 3.1120536 -3.6903057 2.7767563 3.0673568 -5.764702 0.91314685 5.193346 2.8362267 -1.8716352 1.1741674 0.034777954 -7.3105564 2.7090285 -3.1936262 -1.2310605 -0.39149928 -4.22208 1.9307064 -0.51838803 -2.1798759 4.1538277 -2.2479374 -3.3783505 -1.0236007 0.23373184 3.0021365 2.7460296 -0.08485783 3.6160433 0.44671744 1.2753662 0.9404962 -0.8936729 -1.5912828 3.1930482 2.5777597 -2.1186264 -2.7172146 -1.8711046 6.1287093 -2.6838737 -1.100775 2.127651 4.565663 0.48268822 2.226139 1.0734165 -3.1484733 -0.77883685 -2.8521585 -5.5164304 -3.8470237 -1.5921866 -0.22417745 0.19035141 -0.28043076 -0.5741489 -1.4108522 2.5992324 -1.0174377 1.0179875 -2.6431646 3.7986822 1.2318761 1.3637602 -1.150747 0.65737706 -1.2157849 -0.46783677 -3.0834565 4.890716 5.2767477 5.4354806 2.5074317 -3.4732814 1.0497198 -0.40792593 -1.6557297 -0.8757102 0.9451351 -1.0461112 5.117195 -2.316503 -1.6723281 -6.893823 -0.6186855 0.2092194 1.0992583 0.1323183 0.4271949 -1.4769976 -5.9335914 0.18436271 -2.929502 -2.1343925 -3.1603494 -1.1340092 3.9587111 0.870921 1.1732657 -3.781363 2.5353417 0.6520169 -4.561693 -3.1364496 -2.9520853 -2.4702873 7.1025343 -2.2266934 4.8340507 0.5341362 0.7985372 4.4891458 0.73797166 -2.1878986 -4.685459 -0.2745101 5.764925 -2.7450917 3.263343 4.694749 -0.34001815 0.8127359 4.153588 2.0015042 -3.7342532 1.1067477 4.0050907 1.7594604 -2.857657 -2.9815004 0.29846138 2.6338592 0.72574353 -0.36232942 0.6946604 2.2170594 8.05149 -3.2169747 -1.1197011 2.100593 -5.7921996 1.6222303 8.912489 -4.8414593 -8.0069275 0.48983398 -3.614464 1.1745024 2.358732 0.13126227 0.4068539 -6.4638596 1.0781877 -2.132891 -2.6860578 -2.1350284 5.813038 -2.2666535 8.242068 3.0679827 -1.077918 -2.8018873 -0.29150525 -1.7334558 5.6364284 -1.0619013 3.6218622 -2.3450842 3.6357372 -1.9415548 -2.6219702 0.098374695 5.470488 -1.0935344 -3.5135756 -3.7981865 3.8755507 1.5505884 -5.0895004 0.45672673 0.007937038 -0.14592703 7.221468 -2.786482 -0.5558773 -1.0381941 -5.8186193 -1.0799646 1.7435133 -0.1989345 -0.8513364 -2.1023397 0.44696766 -8.890833 0.8039816 0.43151554 2.0990953 1.9700279 0.3934357 -2.175705 7.3178287 1.9911779 -2.1327157 7.6993837 1.7356381 3.2578564 3.4376814 2.4087949 -1.2284201 4.143857 -1.0967869 -4.4160514 1.7106578 -9.957041 -6.0704813 -2.1972308 -5.622023 0.6852748 4.9758496 -3.518458 1.6704476 -3.0487416 1.6060345 8.459056 1.2066765 -1.4062696 -3.1953604 0.8963347 -1.0727032 -0.5005279 2.3775885 -0.96364033 0.45993432 -4.148242 -2.0529435 1.7109226 -2.3476412 -3.6681654 3.5075326 -1.3378571 -2.1344726 2.7674644 0.6960312 4.2139635 3.30724 0.4037891 -2.2211676 1.4486706 2.6786113 -3.4162562 0.1393806 -6.1754117 -1.0255889 -1.2750398 -5.0598717 4.511533 -4.2834783 -1.9579813 -1.4162709 1.7102633 -0.41224226 4.9152946 1.2408539 0.8633046 0.44440505 4.491153 7.981082 -3.852812 3.9090114 3.6257768 0.7911096 0.4355591 -3.4689095 -7.024344 -1.37865 6.1954823 1.0192444 -3.4155333 4.0886846 -0.14499915 2.253567 -1.2579924 1.1008134 0.7022967 4.3784957 -2.1764414 1.5096252 -3.0676072 1.7524759 0.8829486 -1.1887782 2.4441037	Benzidine is a member of the class of biphenyls that is 1,1'-biphenyl in which the hydrogen at the para-position of each phenyl group has been replaced by an amino group. It has a role as a carcinogenic agent. It is a member of biphenyls and a substituted aniline.
5460316	7.0212655 6.579033 -0.24167761 -5.940564 -4.160094 -10.412584 -4.4940414 2.9400735 2.080321 9.919964 5.967678 -7.9963727 -2.2761564 7.130681 0.75460744 -0.19601628 10.378769 -3.781924 -13.3216095 7.473534 -10.03534 -13.206003 -9.702388 -5.5239806 -10.222808 5.936561 5.939159 15.886168 -1.4351996 -9.775404 -0.08808413 -0.2498089 -1.1538018 9.960826 13.524771 0.6317354 -2.3345842 8.3745 -5.8986516 4.028023 -9.30249 -0.41771114 9.732569 -0.22496726 -6.0147724 -1.5844859 2.5161624 0.6511347 -2.626964 9.001565 7.5901556 -4.213542 8.7870865 -0.5139677 6.8513513 4.706145 1.5138452 6.9441996 -2.2612245 -1.8981683 7.707597 -8.270388 -0.72583514 12.322138 -5.2072377 -3.2330992 4.358129 6.0988946 2.7598944 -6.609481 -4.375346 5.9875383 -10.567353 1.5920281 1.9252126 -6.539192 -6.9056907 7.420291 3.248449 4.5717864 -5.8896294 -5.223665 -3.1946812 9.29033 3.5280006 -8.92454 6.0305715 -1.8333561 12.4757185 -4.702381 4.3995275 -0.0290294 -2.7447517 3.7160842 -3.7730985 5.026236 1.6556373 0.69198704 -4.3781753 -3.7488654 3.7955637 -6.3476534 -11.265065 -0.7960713 6.9653935 4.5216336 -9.717866 -7.098738 -5.85442 10.62696 -11.833038 2.1483464 5.546583 -0.17957084 9.0595875 -8.302805 -0.19670033 1.7173076 7.2657785 9.221509 7.070836 1.6611278 -7.0205483 -2.734589 7.0511265 -14.1905365 13.072351 7.314162 -7.4952326 9.414722 6.1266675 2.6341112 -11.279182 5.397049 11.417806 0.9616366 6.552096 2.5881224 13.435096 8.480641 -6.933989 0.8118438 2.3666425 6.572768 5.7716503 -6.3360295 -7.8895946 9.050157 -7.770102 1.2577022 -0.046393596 -1.2171321 -9.114571 1.432176 3.6937044 -2.5037417 11.849043 7.042862 10.657554 -4.410079 -14.330453 1.1969928 -8.471178 -5.9431944 -10.669706 -5.182564 13.528749 5.193154 -10.495609 -2.6979978 -1.1620915 5.8639493 2.639067 3.2413976 -2.8787475 -3.817087 5.0078797 13.730674 -4.2888446 -0.9416796 -0.8192501 5.594413 -8.534962 2.7935283 5.878265 0.8061278 -0.98404354 -2.7533486 4.1086373 6.14547 9.976809 10.078576 4.2279277 -6.64654 0.8199512 4.8783665 7.0900974 3.482297 3.4549274 3.9963784 2.3191428 1.5855346 7.656513 9.84959 4.466594 3.0585663 4.1920047 0.6496468 3.4063425 8.147844 1.7640554 -1.7785995 -7.601228 -6.652744 1.2795112 4.3302164 -1.4745972 -4.6454344 0.16750377 -1.380521 3.592126 -5.57195 -4.936961 3.6238086 -2.816554 -8.5631275 -6.5512877 3.000159 -2.2310102 6.3026357 1.5584328 -0.9398279 0.18828961 0.052839547 2.3091679 3.9986274 8.495953 0.29076797 -1.6283519 -7.77149 -4.946805 -0.92465603 -4.6905637 2.266587 -2.103228 -1.247248 -1.8617054 3.9320512 -3.4824533 -5.8432884 7.5757484 1.8886974 -4.7059546 4.3361115 0.4580133 8.386897 7.8577123 -6.5438075 -1.4944751 2.9075646 -5.066813 -1.71874 -3.1557944 1.057668 -3.174954 -2.7370145 2.6942694 -2.0050898 8.300858 -2.7758465 -3.2262232 -1.1122115 0.06681019 6.102606 12.049556 1.1478347 -0.8673246 -4.316669 -2.7782154 -5.839657 -7.7932425 -3.297468 2.489247 -0.85457563 3.5702257 -9.5477495 -11.557509 -3.3487515 11.566805 2.4404905 6.2181363 -3.8926058 16.748186 -0.13306902 -4.9136915 -16.101122 2.5195906 -1.9880276 5.906484 6.1672516	Glycocholate is a cholanic acid conjugate anion that is the conjugate base of glycocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acylglycinate and a cholanic acid conjugate anion. It is a conjugate base of a glycocholic acid.
91854664	-0.35583186 5.4327006 0.8583423 -0.55835646 -1.4326422 -15.148315 0.97244346 -0.58829963 9.1262045 3.1102054 -1.659624 -3.8857107 -6.8634014 5.75406 2.6587636 -0.010701731 4.4446898 -5.436827 -16.35943 8.313728 -4.2038293 -10.603721 -7.6692977 -3.9925063 -6.9599257 2.0102098 0.92485327 4.714925 1.5615137 -2.8707902 1.9907248 0.08300418 3.6078398 7.3720946 12.748495 0.1416438 -2.900448 6.0536237 1.1977766 0.6335185 -9.803114 3.526406 -0.8183359 1.0507009 -1.9756912 -0.2992393 0.18935725 3.481514 -2.8350184 14.50746 5.0826516 -2.748551 5.9703803 0.67752457 10.296399 1.8111901 -3.3811822 7.062189 -2.4419222 -0.5405169 3.748653 -6.204617 0.2039777 5.192993 -5.311182 -0.4253854 3.1886818 4.3829465 -0.54359835 -6.1674314 0.73518497 3.4794807 -6.393321 2.493644 0.9787063 -5.7776165 -12.366105 8.867881 0.7299627 2.229023 -6.451788 -7.064258 -2.9037359 2.6253276 3.009734 -2.748436 5.124677 1.2984285 5.1548743 -2.9067893 -0.59732395 -1.9577894 -1.7084734 2.5655737 -1.9879527 -3.0005674 5.5984917 1.1733189 -0.22517222 -4.0530453 6.308362 -2.3898683 -9.835045 -0.84035325 8.780342 3.350616 -1.8103286 0.29515284 0.3942217 2.5563612 -5.332506 3.9700456 3.7247632 -1.428628 10.90785 -7.626389 -2.4896016 4.728178 8.193542 5.562382 6.4329324 1.6546906 -8.142943 -4.513522 4.290523 -13.544173 11.047081 6.679841 -10.794238 5.067597 -0.98443884 3.0757565 -8.496842 9.583835 16.021887 3.3852978 4.7844925 -2.2460895 10.671585 9.542992 -4.240301 0.04481873 3.170551 2.4920535 14.1745615 -4.8165574 -6.0766973 10.224157 -8.118767 1.7201216 6.255398 2.0832515 -5.39333 1.7361469 0.55935055 4.7365694 13.92683 5.5315576 12.368729 -4.0572553 -13.795762 0.56304395 -4.9518666 -0.29506007 2.4496245 -2.4678154 21.088997 5.4997506 -7.4501815 -1.9654236 5.938628 7.491811 5.6806455 -1.1414298 -1.9756148 1.5366129 8.070808 7.9899406 -2.9561188 0.69574946 -7.3511295 0.61578786 -9.265848 -0.30150726 1.1898689 -2.3066373 3.654522 -7.053769 2.0476713 -1.3236047 5.6419773 3.2803273 2.6488738 4.9259543 0.00020883605 5.5418515 2.4485137 1.4493098 1.3501569 0.44105166 0.30675504 0.19425124 4.0474815 9.918786 3.7520683 0.3239224 -0.19876957 0.7863881 0.65970904 5.951912 2.0583415 -1.4532593 -5.8192244 -2.1494732 -2.259421 5.8640933 -0.7711747 -0.6379466 2.773111 -4.8700833 -1.1505408 -3.1373503 -1.7826772 7.098068 -2.207133 -7.8092933 -6.2710743 2.4222686 3.1634777 1.2060152 1.5348282 2.1380439 2.118655 2.84271 -1.9124081 1.3085449 7.0131288 0.3513654 -8.435427 -4.052696 -3.7421982 -2.893459 -2.9410317 1.0573344 5.6983824 0.7539623 1.6905776 -4.0596094 -2.5147386 -3.325367 3.2436059 2.276382 -5.608918 4.9968987 4.690391 7.1480775 1.1934513 -11.183513 -3.6549935 3.5741398 -6.0966396 -3.4301374 1.548619 0.5049497 -0.2920858 -2.824026 5.1831927 2.300437 6.2996473 0.25769073 0.45123538 0.61118126 1.0232385 1.4821463 10.943567 9.448048 -0.35141918 -4.6629767 2.9252934 4.5092015 0.17864215 -3.3273153 2.148303 0.14915387 5.713051 -7.1528773 -5.133212 -3.9808319 7.9141364 2.8005223 2.854379 -5.701219 12.876902 -1.0770892 1.4475039 -11.274617 -0.83762985 -4.6975026 6.0974407 2.6106622	Beta-D-GlcpA-(1->4)-D-Xylp is a glycosylxylose consisting of beta-D-glucopyranuronic acid and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a glycosylxylose and a monocarboxylic acid. It derives from a beta-D-glucuronic acid and a D-xylopyranose.
21769986	2.2177217 6.9948974 -3.112562 -1.3299993 -5.6701226 -8.311884 -5.1220403 0.43036568 5.308363 6.7619395 3.5894482 -2.342798 -1.4799658 10.085266 0.9166907 0.07240942 10.073436 -2.911263 -14.002026 4.2358975 -1.2298424 -11.171151 -7.1154246 -0.38362512 -7.7756987 -1.8701494 1.9686087 10.995256 2.1545947 -4.698585 2.3817773 -2.9216309 -1.6127889 5.373031 11.082316 -2.4277549 -0.77097064 5.9506984 -0.6898636 -3.084073 -4.1079535 6.8539076 5.8161435 -4.120314 -3.0586193 -7.9597516 -0.37583327 0.581143 1.2189212 7.6308336 7.7128158 -5.925267 5.7847514 0.8435911 6.556819 2.827496 -4.464386 2.986591 -3.002181 0.28163147 4.5615883 -2.4021122 -2.7330425 11.634563 -5.1429296 0.7811527 6.004268 3.769354 4.0352626 -3.1140728 -2.4297166 3.8890314 -7.3048544 1.9813797 2.8174458 -2.228342 -10.711893 9.046855 3.7745879 6.173579 -7.3810086 -2.0094128 1.2660033 6.3448834 0.9241028 -5.9529624 4.087379 -3.9383328 10.30457 -4.4289336 -0.32843542 1.0478156 -1.7792282 2.8925052 -5.1128464 0.27866107 5.6000133 0.99537504 -0.6918127 -6.522728 4.356902 -6.692769 -8.86383 -0.7163932 5.5450754 4.6565757 -3.4256957 -7.9560933 -2.4457877 5.7167516 -4.977057 0.67108846 1.9754258 -1.809183 8.394692 -5.5951443 -0.41180742 1.9040337 7.5401397 5.0286584 0.8274201 1.3548555 -3.4767687 -3.6501496 5.537281 -12.718877 11.670576 3.4113913 -4.513829 7.9897013 3.0889344 2.6075065 -10.767257 7.034837 13.429737 2.7155483 3.3554368 2.4115307 8.311692 9.908086 -2.1911473 -2.3517036 -2.1056855 3.1688788 7.555968 -5.197439 -4.246035 7.0011725 -8.398676 -1.1773363 0.67680866 1.0820541 -11.3386345 2.9468677 3.9451337 -1.1332058 8.626667 5.8232994 7.9862695 -5.9880505 -11.423084 2.5324419 -3.339405 -4.0101237 -5.1400447 -1.0819021 14.570812 7.8070426 -11.897983 -1.8687776 2.898898 7.8987837 2.2854354 3.8156111 -3.1283019 -3.118577 3.9960396 9.413525 -0.38190508 2.449745 -1.8788753 2.1717546 -8.495924 -0.8023387 0.8651897 -3.5008612 -6.0808196 -0.5009903 4.3336725 0.33963996 6.3593845 5.144912 1.9999151 -0.5441375 3.3831081 1.2243857 6.935248 0.0012916289 1.9577597 5.9874425 0.7271451 -2.5872114 2.8621583 8.933583 3.5838513 1.3465279 3.8369296 -1.5891742 4.6465507 4.8428497 2.8786712 -1.5444647 -3.4003763 -7.176375 -1.2434175 5.3530726 0.68118286 -2.1444035 2.5554435 0.32909995 0.8767929 -3.3236427 -3.0591784 4.649225 -3.9463768 -5.1138477 -5.26105 1.8195271 1.8388637 3.903996 5.0543375 1.8279855 3.780074 -0.48592967 -0.018294573 3.764501 5.333605 -0.52470285 -5.668517 -6.36784 -3.4087985 -1.1037824 -4.4892406 0.38341466 0.14198813 -3.2116823 0.52682513 0.18680376 -3.155436 -7.1109314 4.2546377 3.419945 -4.7823887 2.3287826 2.545745 5.293948 2.6306288 -6.060954 -0.7070302 2.788783 -4.6043105 -1.0183551 -2.1700847 -3.317058 -6.192868 -1.4561808 0.14250645 -0.04043132 4.399818 -0.9316913 -1.2145747 -2.9555283 0.21851589 5.633392 5.703038 -0.64965343 -0.42069 -0.62103224 0.26661068 -2.0417116 -10.396919 -3.8010716 -1.2085268 3.648254 -0.020104602 -7.0954976 -6.7980933 -3.55096 6.58264 2.3533483 2.06574 -3.532488 13.64729 1.2192883 -1.2619832 -13.16252 2.7905471 -3.9765809 1.4433303 6.2090883	Inuchinenolide C is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by acetyloxy groups at positions 5 and 7, a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone, an acetate ester and a secondary alcohol.
6971	-1.7105044 3.060298 -1.6401836 -2.8514082 -0.093656406 -4.496056 -2.2154686 2.2894118 -1.2161926 0.85981363 2.0009894 -2.1160448 0.47622982 0.5908142 1.7975366 -1.7444725 1.7204499 -0.65279293 -4.4756594 3.1602933 -2.2099087 -3.193656 -0.5980953 -4.246756 0.7421485 -1.7164891 1.1196085 2.7096846 -1.1212133 -4.191095 -0.61843306 -1.4971886 1.5925902 2.5137382 0.41514078 4.2377563 1.786311 2.3275073 0.8687903 2.0292523 -2.1133986 2.9823525 1.2909956 -2.1308162 -2.0962205 -0.43957683 2.6744075 -0.42612675 -1.6560677 3.1152837 4.645885 0.20668451 1.5894909 2.6824229 0.30464965 -1.1542623 -0.5250104 -1.2920427 -1.8856825 -0.55433345 1.0628759 -0.26927242 0.7835196 1.1371413 -3.0220459 3.495095 0.91868263 0.69943464 -0.67987883 1.4530455 1.3013107 1.992069 -3.7486923 -0.00022596121 -2.2462637 -0.53747666 -3.7435665 1.5872484 2.9484067 3.9784296 -1.0658993 -2.7095885 -0.31902882 1.8825073 0.2974863 -2.21831 -0.6986368 -0.9180004 3.1394134 -0.16309974 -1.239119 -2.1962402 -0.2369074 3.3159742 0.28042316 0.42854208 1.6088846 -1.256424 -4.174031 -0.61657923 -0.3828697 -1.5887444 -3.1875873 -1.8427758 0.994856 -0.44098467 -1.5827934 -2.7815418 0.33459896 1.6336933 -1.7946944 -2.162688 -3.0647566 -0.9474306 2.3776157 -2.5310276 2.3298848 2.991469 0.5681695 4.017454 0.7224148 -0.95598716 -1.661916 -1.2107954 4.2358923 -3.0437365 4.61672 3.522541 -0.7410099 0.86643136 3.2985344 1.6391847 -5.742894 3.6560059 3.3739796 1.3485467 -2.206386 -3.1170301 4.2041807 4.1420145 -0.58307624 -1.2488136 -1.2715533 2.11972 5.958589 -5.9416494 -1.6686081 2.0027688 -3.4439847 0.7932914 3.5420673 -2.729003 -5.6879725 1.8326645 0.7590407 -1.0421597 3.179344 -0.15852688 2.3885455 -4.0016623 -3.268962 -1.0748209 -2.8771176 -1.2120795 2.432914 -2.6635828 6.033784 2.8479595 -4.114514 -1.8164369 0.33918804 0.15503207 4.1064067 0.082567275 1.7016399 -1.9067686 4.4347672 2.9387507 -3.5429668 -1.4077692 4.2707343 -1.133087 -3.2832916 1.2715809 1.6710839 1.0004405 -4.3240366 1.377712 -0.9986983 0.28811356 4.0038357 -0.76510715 0.8178842 -1.3877125 -2.6301446 -1.2943208 2.6370397 0.5134189 0.19115067 -0.7867457 -1.7149215 -4.076885 0.35039175 3.1064153 -1.1478362 0.41869748 2.420811 -0.90628487 3.320378 2.6214375 -0.69412106 3.4847057 0.51592267 0.42584312 3.878013 0.74750876 -3.142734 -0.041940622 1.0288048 -1.0855124 0.9186998 -0.28955838 -5.318616 -0.04167238 -4.092553 1.4136091 2.1889799 0.8630118 -0.28581816 -0.5176624 0.016583338 5.024699 -1.0717268 -1.9122604 -0.59241676 0.9040746 -1.0512115 -0.4733762 -1.1272001 -0.8947294 0.6960767 -0.7221968 -1.6839314 -0.09204076 -0.4394796 -2.7174075 2.0970175 0.07948467 -3.19326 1.2335831 2.5176787 3.0273888 1.9624758 -0.60836124 -2.8994381 -0.08796808 3.257491 -2.338455 1.4613696 -3.0002599 -0.9883432 -2.635978 -2.7051473 0.7469301 -3.1734605 -0.66118073 0.16902968 1.8768835 1.6865815 0.3701099 1.3310666 -0.33328366 2.3787858 5.753123 4.534008 -2.452422 0.6164272 2.41723 0.2529186 0.5907997 -4.7161684 -1.7904956 -0.41727987 2.8305352 2.4176354 -1.9700936 2.4287937 -0.31863955 2.3738928 -0.8923992 3.8232713 -1.1899233 3.7006307 -1.9851198 0.24355347 -4.1841817 0.90988183 0.2133987 1.6483799 2.96686	N-acetylanthranilic acid is an amidobenzoic acid consisting of anthranilic acid carrying an N-acetyl group. It derives from an anthranilic acid. It is a conjugate acid of a N-acetylanthranilate.
3	-1.0558212 2.115471 -1.3886883 0.36733422 -1.6152011 -5.6836166 -2.9987628 0.6692987 2.7353373 3.1350145 -1.9747988 -1.8217865 -0.7032617 3.5766208 3.2663536 0.45403856 2.1004553 -1.3891476 -5.0209894 4.007263 -2.5938697 -5.99245 -1.9004991 -2.7991962 -1.1783512 0.9576624 0.1331039 2.2654161 -0.49589628 -2.8392565 -0.5594021 -1.4205112 1.9917784 3.4506366 3.2246804 2.2892823 -0.16887057 2.9344387 0.057158746 2.5085156 -2.6343753 2.1325617 2.7583303 -0.50154674 0.18331648 -1.02536 1.2511203 -0.94094944 -1.9793763 4.240012 4.137078 -1.7158687 3.7481914 0.1798123 3.3327582 0.9971153 -1.7743281 0.24979721 -0.6034037 -0.24085036 2.364341 -4.1855345 -1.5145072 2.4822876 -2.6411738 0.12940143 0.14557648 4.4816685 -1.632782 -1.440305 1.6507103 2.9316912 -3.5414274 -0.52632564 -0.44600055 -2.3765662 -2.8793294 2.4108074 1.309194 3.264511 -0.96122414 -2.0758893 0.9738657 1.1108657 1.4124758 -2.3945322 1.0532166 0.1297452 2.6948035 -1.0927684 -0.20029786 0.038052488 0.9765792 1.6783665 -0.5157541 -0.6099097 0.6826894 -0.23863122 -3.3863015 -2.057668 0.43911368 -1.7281611 -4.625144 -0.69684243 4.2813783 -0.8750529 0.27962002 -0.96446466 -0.6850481 -0.0697103 -0.950426 0.009885289 -0.6758026 -0.45688248 3.8708901 -2.0210187 1.3899437 1.0630963 3.261605 2.1756084 2.7211905 -0.96849686 -3.0808287 -2.3155758 2.2292323 -3.5489776 5.0043263 2.1569736 -3.5315642 1.7089028 2.6152482 3.5950303 -3.7045624 2.214871 5.896076 2.8710575 0.6016659 -0.57604486 3.9685657 4.6166067 -0.84027135 -0.34162313 -1.0001565 0.91439515 5.224172 -3.2719157 -1.7605116 1.6875192 -2.5708299 1.3132354 3.130666 -2.069436 -5.12564 0.8840895 -0.04976432 1.232255 5.5457463 1.157221 2.6800263 -1.5672843 -3.956762 0.35380375 -1.1255547 -0.037760153 1.7080038 -2.2280793 5.899611 1.6736656 -4.906722 -1.3520828 1.1004827 1.6849835 3.1001587 0.36719263 1.3014404 -0.16700515 1.8819501 2.9223547 0.12721589 1.2206757 0.8703804 -0.7680174 -3.8099926 -1.3409437 1.5163875 -2.5480552 -3.8366952 -0.05277521 0.072092146 0.55086136 3.2964628 0.5845383 0.65774244 1.432935 -1.176501 0.7206009 2.6437569 -0.5694413 0.6399283 0.40971202 -1.3783932 -3.2302527 1.1134144 3.9906247 -0.3056837 0.42718604 2.5895982 -1.9509298 2.7334142 2.9372497 0.7079088 2.0023532 -0.89291483 -1.1286348 0.5234629 0.56613445 -2.9400556 -0.008566471 2.0646174 -4.378633 -0.3544847 -1.6571759 -2.135285 2.1995847 -2.1289668 -3.000401 -1.6902153 1.3421237 0.79042524 -1.2793894 2.0548797 3.305468 1.0503943 -1.4603938 -0.66006315 0.025274932 2.7056007 -0.3553232 -2.2761343 -1.9151734 -2.4704933 -0.99227375 -2.3956027 1.2851661 0.59740895 -2.6175873 0.12605482 -0.6104452 -2.5872881 -3.4272277 2.2536411 1.5301478 -1.79804 1.7998997 1.7883502 1.711971 2.639918 -3.6574085 0.3472497 0.61847645 -3.1424844 -1.3426931 -2.0655947 -0.54261386 -2.6517324 -1.7623665 2.2895179 -0.42712104 -0.1513462 0.67781895 1.0300382 1.2840669 -0.10112023 2.974102 2.6065898 0.0651827 0.8556345 0.5550168 0.33880234 0.58053374 -1.8440341 -0.41907373 1.299123 1.2659956 2.2184646 -3.4573162 -1.0440134 -0.3994549 0.88864446 1.1510069 0.10695098 -1.8223512 4.3985476 -0.4753264 -0.7181161 -4.847321 2.459499 -1.9971163 1.4632919 2.6521645	2,3-dihydroxy-2,3-dihydrobenzoic acid is a cyclohexadienecarboxylic acid having the C=C bonds at the 1- and 3-positions, the carboxylic acid at the 1-position and two hydroxy substituents at the 5- and 6-positions. It is a cyclohexadienecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2,3-dihydroxy-2,3-dihydrobenzoate.
56927805	4.0995135 11.751511 -1.6562876 0.20153877 1.6026886 -15.926598 1.2804419 8.159382 12.473829 4.273824 5.8884463 -7.7684975 -6.2076707 16.03752 3.1786351 -3.5676696 6.4457603 -2.9315097 -26.333447 11.688548 -8.722327 -15.614027 -12.472549 -3.1527407 -9.721443 1.9279548 -1.8928531 10.629239 -1.4405483 -11.237039 0.89035726 -1.6248096 1.5575582 10.612437 18.3999 2.0267255 -0.06011936 12.24205 -4.8833404 -4.6087847 -9.412831 4.7278914 0.36239654 -6.868782 -8.14662 0.81333816 3.5968187 1.6202084 1.783447 8.659327 12.177434 -8.287216 10.033467 2.9756122 12.329832 -4.144915 -5.238284 -0.67045224 -10.276964 -2.963121 3.436424 -2.9191504 3.1302018 9.944911 -4.6914697 0.32212064 3.0573 5.120709 3.8396554 -5.535814 1.4182017 4.4279256 -13.301841 4.3753 0.26063165 -2.8414557 -16.226833 9.614544 5.1839094 6.417188 -6.980228 -8.828643 0.39590627 4.051827 -2.0572534 -2.8314097 13.105347 2.6798556 8.8274555 -6.903085 -3.710259 1.9117067 2.419629 -0.069877 -7.5289073 1.7815604 9.48444 0.41953212 5.6058598 -3.0988078 7.1933784 -1.0262073 -13.692101 -0.64870983 7.147298 1.9943235 1.9071561 -5.709703 0.7637658 9.766887 -11.031431 -0.48953602 -0.3400466 -2.2732778 16.424915 -3.5348046 -0.003998637 -0.32212728 9.886437 6.5420704 11.957386 1.0676426 -17.22113 -1.7258017 7.9458904 -20.4788 18.78626 7.6593275 -5.1929035 12.704155 5.516256 1.1935574 -16.725594 14.0558815 21.900953 3.3607035 14.076911 1.4761828 14.442635 16.18265 -1.6588762 -3.433575 -0.871177 4.8937063 19.506954 -4.2625356 -3.3218508 19.945759 -14.622568 1.1732783 10.09201 4.16677 -20.672842 -1.3764398 -1.4280509 3.609213 16.362265 11.401465 13.074041 -7.4957495 -12.086357 2.2750075 -17.518856 -1.5176132 4.6807446 -8.025783 22.6665 9.465569 -13.729459 -2.2919147 9.121814 11.181927 8.1806135 -3.6038625 -2.7671807 -3.8917587 14.096654 9.410381 5.0190682 3.1466994 -7.4087725 3.4254837 -6.6525593 -2.612199 2.2344675 -6.6597037 -0.24000177 -2.8508332 2.4934843 -2.6375394 7.3622737 8.056627 1.0605807 3.1423228 -3.3316312 5.202426 1.9370191 -3.494756 -3.8072655 3.5203888 -3.399994 -6.1459723 7.1945715 12.290084 8.143012 3.952594 -0.61639035 -2.438415 4.3985925 9.043257 3.2535172 -0.43237194 -5.269107 0.5589697 -4.794646 6.011829 2.3894858 5.864167 4.1326637 -4.2595754 -4.5886126 -8.678193 -3.2463012 5.1438847 -6.591346 -12.064272 -7.2549357 -4.0885744 3.1772351 -2.2679195 2.1037638 5.619073 2.5562813 1.7860258 -4.0573063 -1.3841991 11.256325 -3.0978136 -7.1532598 -5.661192 1.1629226 -5.272244 -4.545285 -3.334025 6.786655 -0.61439246 3.0554419 -1.902838 -0.69635725 -3.604712 6.3502183 5.456828 -0.16654424 5.0458813 3.706986 9.217479 1.0182253 -14.755133 -4.446891 1.1188802 -3.5736225 -1.2772787 -3.2944195 -2.2661388 1.0686667 -3.406889 2.9132493 0.43551594 5.5587664 -0.66096103 2.3599463 0.06408758 4.7452807 -3.0372198 14.522379 6.614752 2.0466824 -8.25156 1.8814969 2.4943957 1.0685478 -9.330942 -5.618027 1.7755879 6.3440676 -11.493018 -4.328532 -6.200179 9.649504 1.3771142 1.1698287 -5.9585233 17.512892 -7.1863146 1.658174 -13.094267 -5.1407285 2.084692 4.5555773 6.859536	DTDP-D-ravidosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-D-ravidosamine arising from deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major microspecies at pH 7.3. It is a conjugate base of a dTDP-D-ravidosamine.
70678969	-8.159278 19.021559 8.997192 -4.153411 -2.7753868 -49.854153 5.190362 -1.9958508 27.295597 11.390279 1.9324726 -12.067538 -22.567772 12.971921 11.102091 -3.796262 14.50094 -21.354218 -58.656956 29.117548 -15.697159 -42.57752 -28.90608 -13.700508 -20.32264 6.7991567 9.517128 17.422203 3.5719805 -18.362074 7.532638 -8.998019 5.3657417 23.898657 40.71673 3.5172446 -13.252571 26.669321 3.6714175 1.5367846 -27.15173 12.989644 -1.1515183 0.9016801 -9.478657 -0.976562 -2.635147 18.346752 -6.3661184 51.27935 20.886292 -7.364532 25.190348 6.399309 36.898518 2.6805198 -7.307964 28.824526 -8.774227 -6.3327756 14.409166 -19.520872 5.37159 18.8495 -17.814318 -0.25697243 15.639982 9.470847 -0.65271854 -17.51188 2.057188 11.878679 -30.43771 9.044213 -0.72756886 -14.835137 -41.995346 26.97413 0.79541606 8.692453 -27.613007 -19.62068 -13.114033 9.343642 16.271004 -10.016462 21.358814 7.3486333 22.98816 -6.3253074 -3.3395793 -1.0683907 -0.971035 12.307921 -5.65938 -5.0798283 22.025377 5.4564056 -2.7279096 -10.480248 26.008675 -3.9248192 -35.084564 -4.742407 22.176355 7.8278823 -7.905623 3.8024569 2.699419 16.299137 -19.382544 12.215085 5.740161 -4.1901684 37.302338 -24.01971 -10.877808 15.8585 26.124496 20.10164 19.95123 9.379235 -27.964027 -9.728136 19.483805 -46.55577 40.692642 24.274498 -30.631443 21.396019 0.49782026 14.537951 -37.35792 42.390503 54.015854 7.7732315 9.701293 -7.915688 45.6763 33.946835 -19.079472 -2.1588619 7.183013 13.37858 53.86821 -24.947115 -19.09389 41.200363 -29.679832 3.961042 16.831987 12.346165 -27.317291 11.555801 3.9479117 12.58852 46.870174 26.327435 49.555756 -12.656984 -46.686214 0.3046623 -23.374609 -2.1897986 12.549408 -7.6124673 68.640656 19.32452 -30.296453 1.1755657 19.774864 28.424545 22.052568 -5.626353 -9.575269 1.4055235 39.320633 37.055283 -10.5000105 -7.127559 -25.276793 2.8624532 -27.06235 4.7474484 4.2463837 -6.273069 4.228415 -16.458427 11.24688 -0.7648262 19.613678 14.852406 8.844847 13.1217575 4.4781885 17.941645 9.28572 3.972669 7.323162 4.8140035 0.20041278 -1.7809553 14.373272 33.58757 13.452356 -2.9353669 -1.6042154 -0.25691217 0.22176507 18.766174 8.397735 -6.6696873 -17.653198 -8.136416 -9.679278 21.484283 -7.700087 -1.4009575 14.211948 -12.330133 -3.4395638 1.3679487 -4.6657963 25.913157 -15.560457 -21.764147 -23.788958 12.5347805 7.03525 15.703934 0.9829188 7.3375473 4.1137466 1.6031624 -2.5761483 2.017178 24.300282 -0.80693746 -36.851814 -19.327238 -5.190036 -1.2231361 -2.2034874 -7.0836363 21.811161 3.2903793 2.5562227 -16.426636 -8.752593 -4.846568 12.399977 9.09313 -14.788785 16.33484 13.661227 18.851374 2.7343462 -34.26515 -14.097832 9.741136 -16.815891 -16.708666 5.342983 -3.161409 5.031493 -8.965958 17.963158 14.097445 27.42039 -8.806039 3.6908321 1.8685421 1.0171748 3.879013 37.961563 34.361446 -6.531945 -16.52302 16.547 16.318537 -1.9974959 -3.6422205 7.5659623 2.6478508 24.89241 -21.92374 -15.286718 -7.412258 30.322712 7.0548134 17.049198 -20.076029 46.50967 -7.645911 7.690494 -42.373283 -8.204854 -10.285966 22.253515 12.252984	Beta-D-Galp-(1->3)-{alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc is a branched amino hexasaccharide comprising a linear tetrasaccharide chain consisting of alpha-neuraminic acid, beta-D-galactose, N-acetyl-D-glucosamine, and N-acetyl-D-galactosamine residues, linked sequentially (2->3), (1->4), and (1->6), with an alpha-L-fucosyl residue linked (1->3) to the N-acetyl-D-glucosamine residue and a D-galactose residue linked (1->3) to the reducing-end N-acetyl-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide, a galactosamine oligosaccharide, a member of N-acetylneuraminic acids and a glucosamine oligosaccharide.
49792053	0.3212619 12.612383 2.594999 -3.250544 -3.6486306 -18.067354 1.1811635 2.8117697 8.440981 6.7988234 4.406136 -4.4418917 -5.621738 6.085371 2.506272 -0.45888108 8.908186 -5.5478864 -22.927225 13.89444 -7.2444935 -17.312313 -14.210278 -6.545666 -9.812733 1.6956637 4.22421 9.570255 -0.13927713 -7.1362453 2.4651098 -3.8219435 0.99768424 9.388146 16.901173 2.5869555 -2.4717746 13.031189 -0.32978752 -0.36229253 -10.617326 6.536486 1.586709 -1.9038004 -6.150444 -1.5339687 -0.14530608 4.6509795 -5.5445957 16.1232 10.9332695 -3.49397 9.214015 4.9234486 12.690324 2.0174444 -2.361659 11.490208 -4.2481055 -3.4411738 6.8303666 -8.271212 3.1023238 14.864218 -6.295449 0.34669158 6.575608 1.3014535 4.5927496 -5.7404323 1.1324182 5.3303075 -13.8939 4.314546 0.67726916 -2.319132 -16.544582 12.464863 1.5300012 5.572513 -11.158152 -8.387666 -3.567845 3.7204142 4.947581 -4.869664 8.179228 3.3819256 12.2414055 -3.1816294 -2.0080035 0.5332518 0.989626 5.420864 -2.9806924 0.60113275 10.954455 -1.8456029 -0.36123043 -3.5031211 12.106859 -0.86442006 -14.584101 -3.975581 3.6304276 2.0753899 -2.712468 -0.6018083 2.884102 9.00077 -8.5117445 1.7197694 -0.8009994 -0.63819474 13.190821 -7.77592 -5.941434 4.0499616 10.35685 7.663764 7.635696 3.8637745 -14.659881 -3.4776044 8.263104 -17.842585 14.657689 11.290635 -10.518469 9.05364 1.322882 4.7633123 -17.34371 15.336637 22.604563 0.8393945 5.641982 -1.8938017 21.180609 12.822598 -5.4631767 -0.74145067 1.551698 6.960381 21.327477 -14.967441 -7.005869 18.294113 -12.299141 3.2938309 5.4249654 5.5422063 -14.296736 4.233897 3.4857574 6.903127 18.15119 14.964765 20.071913 -5.955784 -16.954403 -0.06209354 -11.526133 -1.7187035 3.430411 -3.8589048 25.953808 6.4130855 -11.682377 1.2893654 8.235063 10.010368 8.780167 -5.0000196 -3.6498284 0.56267756 20.375303 13.462701 -2.6890833 -0.87407935 -7.2984357 -0.7416465 -10.42658 2.6979628 6.7345705 -0.2745353 0.27625066 -5.795143 4.6762767 -0.7209818 10.446535 8.441873 4.7185144 2.0527775 1.054002 8.378275 7.67862 1.4057689 2.501747 1.2056457 -4.227246 -1.0241573 8.586746 12.9079685 5.585579 -1.1646358 0.9120674 -2.413761 1.667194 9.092546 4.142766 -0.69620836 -6.7852144 -3.6755815 -0.9618362 5.535965 -3.593076 -1.2848155 10.119545 -2.4025204 -1.9177092 2.7002614 -3.6379771 12.785187 -9.973125 -7.5496387 -9.317017 6.322141 0.13976637 5.2781553 0.6965753 3.7410505 1.8328037 -1.9070643 0.41126013 -0.45063847 10.650477 -0.20240906 -14.2417145 -10.048337 0.34778696 -0.4068655 -0.20590138 -4.006529 9.587239 -1.0052493 -1.5255667 -6.3167777 -2.9659016 -1.0722637 5.66529 4.290521 -3.3549728 4.611867 5.505125 6.445325 2.385479 -15.606394 -4.463153 2.6951282 -6.684664 -6.236744 1.6367353 -3.1372285 2.5705085 -4.33294 8.547026 2.7395535 8.912204 -5.110673 -0.6005243 3.6749141 1.6485393 -0.58029675 14.693699 13.514881 -2.53813 -6.3786297 5.413761 4.4189363 -1.7690153 -2.76456 -1.586441 1.1700605 8.2285185 -9.905528 -5.433732 -3.89841 10.358643 1.0531124 7.7250495 -10.573513 19.465271 -2.0728552 2.4034736 -15.636712 -4.556603 -3.1446714 9.445293 8.212252	Alpha-D-Kdo-4P-(2->6)-beta-D-GlcNAc-OAll is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is an amino disaccharide and a glucosamine oligosaccharide.
167825	6.587495 8.401331 -2.7348576 -4.7369146 -9.759222 -7.3940797 -5.960463 -0.23172353 4.847197 9.9518385 8.586781 -4.1501656 0.31091696 10.67846 2.462895 -0.63924944 14.150823 -4.3832107 -15.149851 4.769492 1.0370734 -14.404268 -7.6557817 -0.598142 -9.945986 -4.27888 2.9942245 17.86446 0.20654798 -8.3173 2.4344027 -1.7705216 -4.367812 7.716078 13.070655 -1.050381 -2.7768779 8.807225 -0.62135905 -2.1925092 -3.2158709 10.83534 10.593937 -7.7181244 -2.8290486 -6.6568294 0.1630541 1.3566961 1.9806902 10.311765 9.869681 -9.419717 6.218651 2.8732095 7.6240916 4.239857 -3.7930496 3.632008 -4.0437245 -0.71531606 5.374185 -4.690845 -2.9297042 16.564865 -8.590241 1.9466573 6.9546776 1.8206222 5.0939007 -1.9835534 -3.2561128 5.4797964 -12.284958 0.43026215 1.7126946 -3.4419854 -12.799153 11.691262 5.700416 8.309978 -8.918884 -1.6314585 -0.8885605 10.415711 2.2157884 -7.234584 3.9294462 -6.3012967 14.175188 -5.199882 -0.09297809 1.894962 -2.7852788 5.741748 -4.9131317 3.5009246 7.3115106 3.060314 -1.8616029 -7.189863 5.1803966 -12.671061 -10.057789 -0.9569508 3.601044 5.464528 -6.554762 -14.204668 -3.0275304 8.824976 -6.354556 2.556098 -0.36713234 -2.3668702 9.632954 -6.6876564 1.1106147 2.8123882 6.8932433 8.436097 1.0565703 2.612268 -0.46179423 -4.081791 6.581443 -15.495809 13.593773 3.777606 -2.7249036 10.644972 5.428625 1.5940537 -15.157681 8.540315 12.580176 4.525595 3.113174 3.433623 13.674769 13.647794 -5.8788714 -2.8288405 -6.166397 3.2537649 9.142566 -13.097456 -5.6388073 8.346357 -9.275426 -0.74490905 -3.68384 0.9862272 -15.140482 3.9858332 6.935932 -2.339374 8.189002 8.78981 11.099236 -7.5466027 -13.894875 4.0141683 -3.9888325 -7.347363 -9.021277 -0.87658834 14.766277 11.334782 -15.122954 -1.543713 4.1787367 12.663794 1.3232694 6.459718 -4.591322 -4.8531013 5.1034336 15.16748 -1.7604799 -0.053859502 -1.5883272 2.9155598 -10.520809 -0.20347407 0.7405862 -3.8914046 -10.937133 2.6739788 3.3482337 1.748617 8.350678 9.229082 3.521828 -3.97151 5.222967 -0.36656117 10.546696 -0.23623455 1.4480072 7.258864 -1.3934948 -2.0451806 4.6204276 11.734675 1.8898747 2.2747838 7.1383996 1.2728759 6.404946 8.780729 1.6492015 -1.8303772 -5.4941297 -9.669101 1.3355783 5.7400765 0.26811644 -2.1331255 4.687634 4.2108994 2.4062977 -0.4178954 -6.2721114 4.007703 -4.9391894 -5.3190646 -3.5130246 3.7394686 2.1440046 7.4757557 5.8178806 4.54663 2.1242297 -4.3069587 1.8196294 6.809395 5.3574243 -1.6349216 -6.369703 -9.480707 -3.276352 4.1063595 -2.9890366 -0.13407701 -4.104662 -4.5875125 -1.0123547 4.248334 -4.233167 -6.8485174 1.2080692 3.2019613 -5.750733 -0.2911225 1.233197 7.1695876 1.716492 -6.427558 3.0867631 1.8302805 -4.637869 -1.2632428 -3.9734552 -5.6567907 -7.698921 0.13899492 -0.61424446 0.8768488 5.3340225 -2.888333 -1.1109011 -4.854313 0.15404676 11.833092 4.9828863 -3.7835503 -2.2709713 -0.37691796 1.7120088 -4.4450655 -15.75 -3.4215393 -2.164456 2.895243 -0.38765895 -8.558935 -5.218264 -2.7366076 9.750044 3.8374102 7.287307 -2.542225 16.74664 1.7536598 -3.491436 -18.353682 1.6557009 -3.0418806 1.7921693 9.264363	Taxusin is a taxane diterpenoid that is taxa-4(20),11-diene in which the 5alpha, 9alpha, 10beta and 13alpha hydrogens have been replaced by acetoxy groups. It is a prominent secondary metabolite of yew heartwood. It has a role as a metabolite. It is a taxane diterpenoid, an acetate ester and a carbotricyclic compound.
51351716	9.237782 24.943716 8.005972 -18.845724 8.180655 -38.17909 -5.3768716 19.789719 -1.361908 15.48507 15.736124 -29.660187 -9.850545 -3.2175455 -0.6066527 -12.9737835 0.9015281 3.705604 -50.49815 16.234186 -29.024935 -33.755196 -13.726688 -38.62571 -20.428497 19.377445 5.75613 29.783615 -16.229273 -22.254854 6.117737 -17.0198 -3.6769893 27.91992 37.93382 15.186296 -16.71394 48.184525 -8.246581 19.048075 -23.990938 -12.868961 -3.7604651 -4.885674 -32.40514 -1.7642146 -5.178908 13.758817 -4.489692 40.059383 31.847145 5.418728 26.7386 14.810842 31.028875 -18.735886 3.9710047 8.018042 -8.302284 -13.548867 3.789083 -39.684624 10.436504 41.202923 10.113876 3.2537014 7.8845296 -1.5068622 10.162557 -10.540252 -0.80605644 3.4168437 -30.25015 22.71985 -6.6648326 -2.790585 -26.335583 28.18675 4.4615927 10.268907 -33.856876 -15.487845 -4.306211 19.234112 11.873294 -10.617877 23.408308 13.653888 45.227318 -16.729998 3.8605251 16.002634 10.35693 2.2107818 -5.866025 -2.7358885 17.166712 -2.76439 14.888019 12.8063 28.453794 13.58394 -30.4167 -7.630518 -11.1900215 13.373151 -0.99204785 2.2130651 8.559433 34.350353 -26.566069 14.314791 -19.395847 -1.7818357 25.162863 -10.249161 -8.67529 16.1656 29.77537 29.012846 40.105118 11.940579 -38.265118 -6.651264 17.415741 -55.749374 41.92485 40.441124 -12.413507 25.696754 33.51212 -10.155437 -28.267605 33.585823 42.65718 -4.728361 18.34297 3.2051623 52.733604 12.327343 -22.938505 -0.5166439 -0.9701408 19.713894 54.787514 -47.22132 -14.866991 48.816135 -33.379936 7.847758 19.984905 5.3435707 -30.627937 8.577559 -12.725092 17.271313 40.536095 41.7646 58.079975 -6.839634 -46.02088 6.9270124 -28.701958 -20.697588 25.43286 -5.887287 51.032383 30.339642 -30.204515 16.70043 20.648539 40.855167 7.7943044 -1.149445 -11.092847 -2.3440313 52.006123 30.27504 -30.044197 -39.9926 -7.492813 6.597945 -26.888641 2.5162013 21.120022 8.117633 -3.2931283 -6.124745 21.971172 22.780396 15.357046 42.658226 -3.919898 6.9625564 -4.2258677 9.919295 7.2744274 16.791412 9.868392 5.6437817 -22.110893 -9.514249 18.156134 28.161276 15.218911 -16.87778 1.5572045 3.1360347 5.6939917 18.964207 -5.261483 -8.549063 3.8469067 -22.938969 -9.781639 7.676629 -20.519419 -5.634842 28.734114 -15.97863 -12.513229 12.85987 -13.267046 24.01445 -52.835953 -8.44767 -24.83095 6.2518373 -13.552501 23.731634 0.3382313 11.996531 -11.202107 -12.943659 5.1009407 3.041933 43.8268 -2.1315396 -26.4947 -5.531321 -2.2862585 -7.5798645 10.187264 -12.717823 26.931236 9.1114235 4.4457707 -14.0556555 -13.626431 12.651161 21.225513 3.5180697 -8.583494 12.092068 5.2999544 3.878 17.01352 -36.736713 -20.483898 -3.3088055 -0.96773285 -20.865646 3.8313577 -16.98868 22.207146 -4.8727546 7.2067184 -9.705502 32.44664 -11.277481 -7.852925 -7.749619 6.2093105 1.4988256 26.508673 37.96567 -12.9978695 -26.60547 24.708189 -1.0556967 -10.664875 -9.58347 -6.740257 -1.5259982 33.17745 -3.436133 0.4407068 -9.623068 24.007372 9.764842 28.935251 -2.4010494 36.941105 -8.409553 12.413139 -43.71372 6.0650077 -2.5775719 17.969784 21.445206	Lipid IIA(3-) is the lipid oxoanion formed from lipid IIA by deprotonation of the phosphate hydroxy groups. It is a conjugate base of a lipid IIA and a lipid IIA(2-).
5280691	0.6527604 5.109133 -2.8934274 -5.0675745 3.4325426 -8.125679 -7.4813857 3.7917812 -7.8632574 6.2282963 8.525491 -9.368749 4.1805935 -0.60508925 1.9923531 -3.903322 2.077371 -0.17590809 -10.89288 3.8736637 -4.1862206 -2.5856967 -1.3017532 -9.425524 -0.55973494 1.5914061 2.5412335 7.934901 -5.5740542 -5.7886257 -1.2990744 -1.4091543 0.62180424 4.4761496 3.007821 2.4313138 -1.1486111 4.5126214 1.616166 3.877335 -3.7538006 -0.42970178 -1.1381861 -1.9478194 -5.0672174 -1.9184667 2.0359027 -2.2032833 -3.3333979 3.5905478 4.9417896 2.3671415 0.7930593 2.5969791 0.10460347 -1.674795 -3.0073826 -1.6157484 -1.6464819 -2.4054918 -0.08477232 -1.2526385 1.8857478 2.4456675 -0.37828225 2.6376762 1.4931607 1.2435213 -1.1199485 0.42143 3.8758626 1.9334514 -5.7889037 2.0922885 -3.1081738 -3.102385 -4.9930797 3.9188855 4.8472605 7.9508324 -2.7676945 -4.7818217 -4.5129094 4.580027 0.7188463 -2.4653876 -1.4599935 -0.0412032 7.6517315 -2.666984 -0.62863153 -0.9620513 -0.4770333 2.5615666 -0.8666848 -2.0773323 0.016154662 -3.593441 -3.8497243 3.347509 2.635924 0.20428875 -5.207236 -1.2973924 2.1369703 1.0861615 1.7484396 -3.015933 1.4126506 3.241378 -4.6720257 -0.3473719 -5.8081803 -1.524855 5.9218254 -3.7214644 2.9701302 2.2008116 0.2760704 6.676922 3.427425 -1.9446127 -2.9680681 -1.2897713 4.158887 -6.8551717 5.017804 7.790728 0.74113715 3.2175088 6.650332 -2.570449 -4.2866316 2.9460006 3.062041 -1.5058187 -1.717084 -2.6994624 6.8467574 3.1089675 -0.77953553 -0.8407707 2.1648984 3.709836 8.739884 -8.592334 -3.7922328 6.3147907 -7.367871 0.32518753 5.5775204 -1.7521595 -4.008753 1.8569881 -1.5867518 0.61550474 3.6952252 3.658938 5.2634478 -4.8692927 -5.0960197 -0.5157861 -1.1974117 -3.962605 7.7708507 -1.964833 8.377587 5.397305 -3.1892982 -2.4936776 -2.297805 3.57614 2.9186554 0.71837014 1.5029463 -2.460577 6.8688006 1.2899609 -7.8332505 -5.5265107 5.899435 -2.115228 -6.342843 -2.1944928 4.61745 2.1117651 -4.67603 -1.9303677 0.8226238 3.1760566 8.674702 3.767776 0.5671504 -0.3900294 -5.505665 2.7223227 5.794803 1.0517609 3.0859501 -0.70225394 -2.4124596 -7.811542 1.7975183 3.5240197 -0.078071594 -3.0260398 1.6224314 0.13459437 5.650451 1.9103236 -2.2832906 5.002217 4.096635 -3.525655 4.108067 1.4320312 -3.068851 -0.97584015 1.7457024 -1.4921563 1.0500474 -1.8042865 -6.104982 1.092281 -8.349389 3.6079693 0.27212897 -2.4199178 -3.5565095 1.7359147 -0.7762989 4.798309 -2.8370938 -2.6899772 -1.9346542 2.0505548 1.3747504 -1.1446629 0.2246628 -1.9834573 1.487931 -1.2476181 -0.008429572 -0.17918299 0.06595205 -1.0835413 1.8033526 -0.9481504 -1.3051602 5.523321 4.635118 2.4147298 -0.6384553 2.8176503 -2.3117688 1.2901984 4.4918213 -5.7104125 -1.0812337 -4.888536 1.627419 -5.8462954 -4.4198666 -1.4563122 -1.6006225 0.5977903 1.8701049 3.608796 3.401716 0.67300785 -3.8793511 -1.34746 2.414529 4.8813634 2.2126865 -0.4101203 0.84488535 3.5755184 2.4212568 0.08816059 -5.5036187 -4.714585 -2.244459 1.4431342 4.7178726 -1.3565603 3.8162973 -0.40353367 2.840096 0.31342095 3.473369 -0.6357629 2.699634 0.39149755 1.8808968 -4.8039527 3.8752546 1.2376529 3.2199192 4.644946	P-coumaroylagmatine is a member of the class of cinnamamides obtained by formal condensation of the carboxy group of 4-coumaric acid with the primary amino group of agmatine. It is a member of guanidines, a member of phenols and a member of cinnamamides. It derives from an agmatine and a 4-coumaric acid. It is a conjugate acid of a p-coumaroylagmatine(1+).
54740354	-0.7595142 2.3069146 -0.21374312 -2.8401005 -1.2991433 -6.172203 -3.9386086 0.47473532 -1.4502671 1.9315289 7.861614 -6.134154 2.1017876 5.6033196 4.315576 -0.38070896 3.25447 -0.14420879 -7.6878395 4.213442 -1.8718028 -3.9919443 1.247147 -5.3295603 -1.8085747 -0.0023874044 1.5747988 7.454442 -2.1080666 -2.7547834 -0.04362306 -1.3224069 2.4502552 3.411926 2.5657356 3.5899076 0.7943598 2.2347128 1.320452 0.37268242 -0.98132586 0.8528066 -1.3515587 -4.5772862 2.1145597 -0.8092049 3.6854768 -3.091199 0.72088987 2.3113017 4.072358 -0.5498437 0.67653096 2.768531 -0.106442824 1.1290389 -3.8536687 -0.13150015 -0.6353486 -1.5248989 -1.5762548 -1.1429976 -1.7501545 1.9753523 -0.48595017 -0.7099318 1.81428 1.2139754 0.8766881 0.015324414 3.6551156 -0.19464605 -2.3994675 -0.057900537 -2.830085 -3.0208507 -5.963205 6.33077 5.754188 5.5563784 -0.22470167 -3.4837916 -1.258521 0.7930382 1.351974 -1.7454267 -4.584461 -1.629638 5.763651 -1.8421786 -1.2484002 -2.5941548 1.4679677 0.09253984 0.84236866 0.7405308 1.8881972 -1.1434587 -3.3896937 0.51572275 2.0952249 -4.877192 -4.3528953 -1.9308636 0.678468 1.4793456 -0.496044 -3.2763338 2.1428719 -0.015729725 -1.6905257 -0.9638336 -3.333886 -2.1549919 4.4862213 -1.7787505 -0.22626896 1.7859674 1.7337052 4.4403358 4.444318 -1.2157202 -0.8665458 -1.5771002 4.7342267 -5.4277635 4.0111523 4.039613 -3.9067187 0.90108407 0.7998909 -0.5744716 -6.6431665 0.31431076 5.844521 3.8885045 -0.27857983 -3.5380168 4.92767 4.9891205 -1.6469917 0.1215923 -2.0239427 1.887408 5.625615 -7.4318147 -2.9933183 1.5508701 -2.2334068 0.5881966 3.0479918 -1.5041149 -8.16504 1.8897212 -0.3250792 2.0506213 3.2133691 0.7333213 2.022441 -4.0630302 -3.8756187 0.8556874 0.54493606 -1.7354702 6.1108027 -2.432749 5.510692 4.7661986 -2.396873 -1.9670371 0.47784865 3.2528446 3.1535556 -0.6794218 0.49735197 -0.28624862 4.180813 1.7083774 -2.2721667 0.68923926 2.6344154 -2.6237144 -6.4015684 -2.5839133 1.7339636 -1.5163629 -4.859445 1.6196573 -0.5104381 0.9471657 2.8112302 0.8710386 2.2557833 0.53051275 -2.2842493 1.2445511 4.981542 -2.6028576 0.9232265 -0.53873885 0.9228679 -2.2128856 1.8192726 2.346252 -1.0715053 -1.1993511 0.43528733 -2.1274886 3.5168703 0.7935599 -1.7317121 3.907106 1.536499 -1.8322191 4.1069355 -1.1227789 -0.32915476 0.9797987 1.0546657 -1.0600493 1.9726082 -1.6032568 -5.26993 1.2676868 -3.6308024 0.44693857 2.9172194 -0.52882695 0.5696021 -2.1359673 2.5027337 5.932417 0.5740772 -1.7662871 -2.0208306 -1.30705 -1.8420647 -0.62221277 -1.6244359 -1.786041 -0.15039192 -2.405907 -1.9313501 -0.25919497 1.540598 -0.25029626 0.3004787 0.5557628 -1.7418083 1.0129313 0.8502546 3.2579923 1.8073168 0.8706013 -2.2230372 -1.7958853 2.3707058 -2.8360033 0.62114173 -3.6681857 0.31069532 -4.914938 -2.982528 1.049997 -4.0220795 1.7088946 1.6097172 0.51668525 0.4117839 1.0186431 1.0840919 -2.2442424 1.6567974 6.3467145 3.3713624 0.014443815 2.464625 3.2395668 1.4729645 -0.76017123 -6.5546813 -1.0121045 -2.9870079 3.208594 3.4111714 -2.503136 2.8499522 -0.33224177 3.07647 1.7988411 1.2362224 0.4794624 2.9316828 -1.7217052 1.4169831 -2.7528892 0.79851794 -0.31429783 3.0963814 3.6259222	5-hydroxyferulate is a monocarboxylic acid anion that is the conjugate base of 5-hydroxyferulic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-hydroxyferulic acid.
25202675	-1.9381635 7.865796 0.36078972 -4.021513 1.0437491 -11.360746 -5.605754 4.970734 5.771963 5.8641114 4.7096334 -9.193592 -3.5590868 10.52613 5.498234 -2.981794 3.596897 -4.084304 -19.80303 4.7587056 -5.6702986 -7.7322035 -11.1790905 -5.7975407 -7.465237 0.1491864 0.64487207 7.592026 0.3612967 -6.4917192 3.3068106 1.1300006 3.648223 4.1003375 12.193774 1.7930303 0.48660067 5.9746904 4.2850847 -3.871098 -4.413938 0.90974057 -3.084317 -2.0888107 -5.50725 -0.15859404 2.3745089 2.6074052 0.6314499 11.217368 7.109268 -3.0959775 7.442118 4.9389853 8.1093 -1.947779 -1.5933143 -0.25011083 -4.2592387 -5.136685 2.119855 -4.392385 3.4251032 3.830249 -6.1380405 0.5903455 2.0777595 1.5678318 -0.55162513 -0.48759362 0.94124234 2.151071 -8.78581 1.7799916 -2.2793722 0.6865183 -8.941152 7.4604955 2.5082867 1.7068434 -4.515437 -4.2507534 0.038699508 5.292923 2.0118103 0.3064412 7.0552444 -0.6993924 5.6419134 -5.377321 -2.8772745 -3.7914467 3.2708213 -0.510587 -0.280685 -1.6752456 4.778682 1.1775191 -1.0277654 -1.9240272 2.7550898 -0.6208457 -9.299803 -0.62036306 5.58715 1.0657419 2.211591 1.540328 1.7557971 5.5877047 -5.955057 1.3348398 -2.6669333 -4.6269364 8.8445835 -7.268695 -1.1216475 5.1033306 9.459546 9.637188 8.591505 -0.7128215 -8.445335 0.27953386 7.275857 -11.49227 15.354898 6.4360867 -5.419472 8.137547 3.0628667 2.3316958 -10.957291 10.8805 16.834867 2.2152827 1.3466573 -2.6282415 14.339178 12.194923 -3.1235273 -2.6037076 3.5739367 7.973954 12.135088 -9.716004 -5.835608 10.560815 -14.533907 1.5886163 7.0835056 0.13762343 -14.26885 3.6930916 -0.19558987 0.012562189 11.428652 8.204605 12.721613 -7.0060487 -9.16386 -0.245706 -9.226148 -4.953086 3.7213333 -5.4731307 17.249777 6.219758 -4.3515944 -1.3508483 2.9656014 2.3601174 8.2985735 -4.1840878 0.8723641 -1.2818552 5.957408 4.1328826 -0.90674716 0.8234756 -2.3791065 -0.5732122 -3.2916691 -1.9978089 7.030899 -2.8101144 -0.55067337 -2.9906573 -1.063902 -3.3462472 9.985587 1.814597 -0.23170818 -0.573045 -1.0984327 3.2467475 -1.616277 -2.3884242 1.5753318 0.41478625 4.6381173 -2.9689052 4.2773905 8.171958 0.8463787 1.7625049 0.86378 -5.102379 5.206186 4.697873 0.71468985 4.2775993 -0.36292264 2.9086957 0.43818882 8.22351 2.5493276 4.35672 0.8853197 -3.3649168 0.347333 -8.878315 -5.07298 2.445232 -6.109669 -3.053242 -1.052748 -2.9846992 3.9341908 -1.8782387 -2.7295442 3.7756178 0.14196497 -1.6583077 -0.74083936 1.8893956 6.114442 -0.63610125 -3.4408522 -4.1190596 -0.31859228 -4.5702486 -3.842896 -2.0843706 4.4153433 2.8763523 2.225635 -3.287571 -2.9666603 -0.597527 4.9798265 4.2652793 3.3024304 1.5501542 0.9640901 4.0179505 1.4661924 -12.208675 -4.34126 -2.425208 -5.939457 -5.624464 -2.1740663 4.2759643 -2.6469095 0.5496722 3.0145547 5.139857 4.054488 1.6116132 -0.2047112 1.5642039 3.5645 3.3048892 12.91435 2.821218 2.84011 -1.4562688 2.6200366 2.8943763 -2.562797 -1.0523632 -1.0434992 -0.02427879 6.140049 -6.773621 -3.1401122 -4.137769 7.1866503 -0.47930396 5.060869 0.046846528 10.1331835 -2.3064902 1.6526172 -9.067542 0.032575846 1.6688814 1.6759135 2.0512114	7-(alpha-D-glucosyl)-N(6)-isopentenyladenine is a glucosyl-N(6)-isopentenyladenine in which the glucosyl moiety is in the pyranose form, has alpha-D-configuration and is located at position N-7. It has a role as a metabolite. It is a N-glycosyl compound and a glucosyl-N(6)-isopentenyladenine.
6857478	-1.4546529 2.0699098 0.50378114 -3.7700772 -1.4859325 -7.992958 0.8381271 5.824518 -5.7531395 6.55059 1.473732 -6.07045 0.10717637 -6.2360177 -0.9502541 -6.4915705 3.5304093 -2.0549564 -8.611373 5.0506606 -5.8862553 -6.519022 -4.312857 -13.654345 -0.105558515 9.645817 2.459363 6.6459527 -0.9887154 -12.143572 -4.2181287 -2.665314 -2.117416 9.237929 2.3700473 5.412376 -3.5694842 17.854986 1.6733834 9.779779 -7.5935497 -3.7465916 -3.5124733 -4.31234 -5.458477 6.788812 0.32533544 -3.131471 -4.1027064 4.2700605 6.1524887 -1.6651126 3.6217577 8.841477 6.335843 -0.51039666 5.7679434 -2.0866704 -1.633691 -2.8407798 -1.5860329 -3.8112864 3.8871288 7.3901043 -2.4758196 1.8449458 4.0379806 -0.9678562 2.1132085 -0.3318638 3.6914225 1.1310468 -9.055636 3.3932385 -6.4852476 -2.7393122 -0.29753006 0.23543584 6.967105 2.9848533 -3.9040933 -6.7539425 -5.2870584 2.3003807 5.313877 -3.1983662 0.8985583 12.335607 3.0597262 0.6219454 -1.7081007 6.2527323 -1.6548918 2.6194062 -4.5650387 2.1071253 0.23982707 -4.683752 4.7522993 1.7012239 2.900944 -4.554079 -5.9972935 -3.7195618 -8.3237095 0.96296895 -0.7505156 -1.39558 -0.62489104 8.076912 -6.7770863 2.3146653 -10.983554 -3.9593728 2.4599557 -1.0657573 0.980345 7.6480007 -2.7153218 8.508842 7.817799 0.21436024 -5.35021 -4.0046906 1.845157 -10.807482 9.173112 7.807474 -1.934638 6.205983 11.309516 -5.671828 -9.540694 7.141221 9.789089 3.8051798 0.6588028 -1.5102484 18.254744 0.1027475 -8.559805 0.2881809 -0.47454143 3.6372464 6.6916466 -11.418006 -0.6436157 6.1278973 -2.2288394 3.40756 3.7788298 -3.5741606 -8.4114485 0.64387256 -3.1509504 0.29222447 11.263377 3.310635 10.236024 -0.8891952 -13.223435 0.8683058 -6.2981014 -5.172861 2.7610083 -6.2744403 11.300945 9.616413 -5.2681823 7.352248 3.4853425 0.6905886 7.105932 4.321701 1.4820269 -3.5495744 14.5665 8.798718 -12.434426 -5.417187 6.552181 -3.0287814 -11.216314 2.8827782 4.7951283 2.2067838 -7.482578 8.340557 0.49630257 3.739328 10.129382 7.074257 -0.28351435 3.2642603 -3.1427495 1.1893895 6.1011963 5.251697 1.3668293 -1.1360552 -7.7230554 -3.3641958 0.9241612 5.9906425 0.8247631 -6.4531507 5.8793535 5.0993176 -1.996219 5.825692 -1.9612509 6.4667735 6.1838574 -4.581816 10.1801605 -2.9831398 -9.228871 -1.4398968 6.6547565 0.9444403 -2.8303812 3.1535234 -6.0360184 8.638441 -10.798473 -3.0896215 2.656551 5.749974 -1.7123084 -2.5717452 4.282914 3.364213 -9.266848 -4.3560324 3.333373 6.9081135 3.7334342 -1.7670833 -3.8059797 2.7388616 4.4689913 2.890548 -3.9611661 0.5278063 1.4870772 -7.9149294 3.051176 2.1284297 -6.3059773 0.8991358 11.63587 -1.2720386 0.57099485 3.987398 -3.608565 -3.6020582 7.798595 -4.9517846 0.9680779 -5.4433374 7.0744953 -7.9545274 4.986831 -0.65513456 2.5452034 6.4083433 5.296438 -3.4126098 5.838626 -2.6529288 -4.197615 3.956448 12.799661 7.2304916 10.550844 2.4929986 -7.1343784 -3.8468847 -3.3472185 -4.624884 -8.365348 -2.235811 1.0590836 -6.3277025 3.2020867 0.05339765 8.036477 -1.9075843 3.1688113 -2.5040793 9.940929 -1.9913425 6.436745 -2.3292413 1.7289056 -10.476258 3.535503 4.1492105 14.022921 4.952784	Pentetate(2-) is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(1-). It is a conjugate acid of a pentetate(3-).
132282470	9.471945 21.90501 7.855162 -11.710823 7.992038 -29.741983 -5.208251 19.154547 6.5999613 15.903588 17.940308 -17.505915 -5.029483 8.256687 5.6758122 -11.677443 5.809315 0.9117858 -41.934647 13.770109 -26.108213 -25.235744 -21.489342 -24.723738 -20.927057 13.642071 4.270893 23.897123 -10.672321 -18.226913 0.19855207 -5.397822 2.8927925 20.350773 27.55995 10.884418 -1.1862049 30.531525 -3.171509 8.324795 -19.312483 -5.320322 -2.9269524 -8.151373 -22.530573 0.010009751 6.5511813 2.217917 -4.063496 16.451773 27.573847 -1.5136869 19.684196 11.877961 25.116035 -9.371623 2.7406378 0.057402685 -9.292314 -12.791436 5.2009087 -19.063604 8.727294 22.1953 0.2175426 -2.185263 7.5118723 2.2296352 7.016908 -2.7737348 -0.18624125 7.511198 -24.423813 13.06049 -2.482532 0.29533526 -23.206713 14.009005 6.351072 7.74155 -16.73495 -14.515812 -1.5603805 11.228185 5.577832 -3.9841037 16.987247 10.334554 24.84254 -13.089134 -3.168017 3.9520953 9.903693 2.1337678 -8.465117 -1.7270373 17.651712 -2.4175076 9.530222 6.944142 15.61921 10.989599 -15.988176 -2.347886 -4.498127 2.402783 1.030619 -2.472142 10.155704 29.143698 -23.583195 0.7192659 -13.68338 -2.6963997 21.418074 -3.7035851 -4.1154294 2.7291315 20.273325 19.600336 28.183575 0.42815077 -32.967506 -2.3790727 15.285635 -38.186035 35.932495 22.570662 -5.0790415 25.542046 18.966148 -4.5943527 -23.300726 24.789074 33.389313 2.1905425 13.557129 1.4147987 36.335102 18.405716 -7.2697477 -5.0817723 4.3993545 20.10262 37.859352 -31.421606 -10.504223 38.225246 -30.493124 4.3677325 19.928535 3.5452623 -27.148003 3.0189126 -10.188683 9.31278 26.656708 29.0751 35.427784 -12.216961 -24.429083 3.871338 -26.504967 -14.894468 14.210123 -11.100672 36.504112 20.516233 -23.968742 3.357815 12.380359 20.057428 10.950556 -7.9479637 -0.81534153 -8.064533 34.61842 15.8114195 -7.803726 -13.973436 0.003029853 0.99061865 -12.947872 -2.2128553 15.9176445 2.355093 -3.6008234 -5.2243915 7.343463 5.3026147 17.948109 22.385809 0.5136741 -2.3628561 -8.012819 7.3384485 2.4198897 1.7099773 1.4776496 0.6660147 -13.875742 -11.360303 15.462686 23.625921 5.9342694 -2.048528 2.0196857 -2.6944969 11.687181 15.403896 0.69909114 0.75682783 -0.10714555 -4.3755426 -2.4435794 12.887201 -8.66274 6.298232 18.014875 -4.0237927 -4.7238655 -5.67324 -12.030222 11.594382 -28.415628 -12.40256 -9.738875 0.27017498 -1.502008 3.2708995 -1.6694752 14.242295 -8.088348 -8.510248 0.40958995 2.595181 29.040144 -3.919226 -7.373621 -5.5590816 5.996988 -3.3595583 -0.113233946 -8.563227 17.404331 2.0230982 5.9653726 -9.101605 -5.5783434 1.6970559 18.442158 7.3575726 3.7999642 2.910888 -0.07284443 9.0858755 8.882286 -28.637665 -11.021971 -5.8985434 -3.6442332 -12.512774 -2.513387 -6.421751 11.2221 -6.3796463 7.110713 -0.68122023 16.814196 -8.261181 -4.445921 4.4855065 15.856185 -0.18374376 26.519499 15.148617 -3.658704 -19.221605 5.8296585 2.082468 -0.23810843 -10.488402 -10.061668 -1.8182487 20.017597 -10.04373 -2.1401522 -9.321938 15.316823 -0.5305431 21.225756 -0.3606721 23.391342 -6.038853 7.414453 -25.458307 0.5742277 7.246195 10.400717 12.574834	Oscr#28-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#28-CoA; major species at pH 7.3. It is a conjugate base of an oscr#28-CoA.
121232651	-0.2163952 2.8454154 -2.7005994 -1.6201649 -0.55657536 -5.8893876 -2.3414292 1.2922263 -0.91797566 2.6407757 3.4988575 -7.7386374 -2.3461726 4.3394833 0.31104457 -2.1475458 1.496967 -0.80131793 -8.834681 4.1632423 -6.11964 -5.062043 -2.941625 -5.130665 -2.8010411 2.4634316 -0.0049867854 9.013895 -2.9271936 -3.6393256 -0.5788368 -2.0044541 -0.7520828 6.2584 5.641671 3.4934688 -3.6599574 5.893019 -2.5518868 2.1970134 -3.3757548 -1.0668865 2.8048434 -0.014630958 -5.7952614 -1.7752097 2.538641 -1.2178655 -1.151912 6.495115 3.4096522 1.329593 4.4037566 3.343309 1.196255 2.6115332 -0.5685416 1.2884687 -1.5398965 -2.6014714 0.9325416 -5.1186647 0.1819852 5.761082 -2.7006137 -0.4144112 3.2831857 3.1182535 2.9248958 -2.0168934 0.57413524 1.8620592 -2.1611228 -0.57921606 0.6836656 -4.0594883 -4.77058 7.8024683 3.6226995 5.512437 -1.9707214 -3.9981275 -1.156848 4.8087773 1.9459357 -3.2426496 -1.2083423 1.143422 8.530714 -4.94537 0.057242602 0.39760965 -0.44857448 0.8971165 -1.634668 2.3412516 1.0857035 -1.0659051 -1.0670205 0.5029178 -0.9651042 -1.8351713 -6.718756 -0.7574631 1.390992 1.1968309 -4.17841 -2.8736348 -0.6118804 5.638915 -6.972251 -1.4195405 -2.5216732 -1.6582338 2.8395047 -0.99511325 1.2397587 2.6378233 1.5144365 6.930416 4.612823 1.9889563 -5.4113555 -3.7236872 3.161324 -7.2421694 8.694844 4.422981 -2.7986922 3.5236232 5.654942 -2.1104956 -4.3516927 3.56134 5.0862927 0.66941386 5.499651 2.3120089 8.067127 3.5333948 -4.098244 -1.0619797 -1.1767429 3.3560317 6.5461473 -4.5333776 -3.9557297 5.9072676 -2.479255 0.053523958 1.9455181 -2.239798 -4.423956 -0.82161725 -0.4585701 0.7904208 6.07733 2.7064857 6.898678 -2.5986936 -6.8767505 1.7560202 -5.170629 -2.637933 -0.33214533 -3.5012293 7.4105573 2.981542 -4.275224 0.4064862 1.3883572 4.5867205 2.6162407 0.43378073 -1.8217247 -1.0422689 5.001498 6.644824 -3.7155743 -3.1388326 0.7031136 3.2734134 -5.0534477 0.9013085 5.1134963 1.7524527 -0.6245395 1.0571694 3.054418 3.824536 4.5206456 6.4616737 3.5825043 -0.2609168 -1.2342708 0.30786324 4.6014757 2.8220081 1.2568974 0.022557072 -3.5496085 -3.0068662 4.404667 6.015043 1.7959448 1.030635 0.9274418 0.41627085 0.59701043 3.5375762 -0.45666113 -0.9883635 -0.43085247 -3.5144837 2.6649985 0.33168453 -1.9668896 -4.0870104 -0.13709188 -1.4612467 -0.57415545 -0.19462225 -4.9154677 4.269571 -4.82835 -2.8742533 -2.3509927 2.5564346 -2.9109797 1.7105466 1.6385657 1.9816593 -1.2373121 -0.84848905 0.35281816 0.5219776 6.3203225 0.23380065 -4.207395 -2.5849652 -2.2994013 -1.6522077 -2.0168774 1.3786794 0.2768047 -0.8467548 2.3135154 -0.60655904 -2.8050704 -1.5338898 4.838127 2.1930847 -2.103698 2.1993551 -1.4090068 0.4738493 5.1814547 -4.3747644 -1.6020472 -0.9446192 -0.28519404 -3.810729 -0.5585726 1.0485765 -1.276721 -1.6221269 1.4320203 -1.5844975 3.0597668 -0.026901461 -1.8175232 -2.1268876 -0.13362461 4.314443 6.4888825 1.9986322 -0.4695016 -3.3257406 0.6868013 -4.521931 -6.79374 -1.9964342 -0.6155924 2.3379664 6.0821486 -4.359214 -0.7309198 -1.4135946 7.4621143 1.7424557 4.8709216 -3.5409243 8.43512 -2.9728475 -0.7707261 -7.2989798 0.98196536 -2.027154 3.6319625 5.0307446	11-sulfooxy-9,10-dihydrojasmonic acid is a dihydrojasmonic acid that is 9,10-dihydrojasmonic acid in which one of the methylene hydrogens at position 11 has been replaced by a sulfooxy group. It has a role as a plant metabolite. It is a dihydrojasmonic acid and an alkyl sulfate.
56951731	4.7711368 14.579597 5.2002754 -14.608597 5.4946094 -22.120226 -2.3310552 12.135022 -4.5467887 7.73993 10.5493765 -21.11701 -3.3155162 -1.5825846 -2.1800768 -7.202451 -1.8756657 6.146776 -30.129852 5.2647333 -17.155134 -16.469578 -5.0505643 -28.23956 -11.274425 18.040695 3.598879 17.5242 -10.471136 -12.88434 3.2695096 -9.0629425 -0.3181861 16.668884 22.05613 12.045938 -11.474519 31.094934 -5.428788 15.025941 -11.581236 -17.070288 -4.1456246 -5.063559 -22.986235 0.21512209 -5.137314 9.931634 -2.314791 22.937233 19.11806 6.9861884 15.459568 11.191216 19.188025 -14.416993 3.2960534 3.010129 -1.6881628 -7.977239 -1.2213213 -26.413542 7.453033 28.436375 8.295735 1.865663 0.6949434 -0.83820134 3.696505 -6.723939 -0.46930307 -0.81382287 -14.975784 14.9008465 -3.8948584 -0.16613407 -9.896944 15.875609 2.4325154 4.3099723 -18.500431 -8.983168 -0.78120077 14.813933 5.8188825 -3.2338822 14.766441 8.365418 28.262495 -12.012425 4.675734 9.79635 10.254198 -1.7556427 1.7211599 -1.4381577 8.274105 0.61538273 10.773408 14.80467 16.735222 12.024532 -17.061977 -3.328493 -10.79226 9.074766 1.9790474 7.925289 8.207271 20.552217 -15.269965 11.554697 -13.438003 -2.931203 11.290301 -7.932562 -5.0912404 10.638054 18.194963 22.376717 27.297966 9.873936 -24.558887 -2.491929 9.393249 -35.24656 21.78246 26.820518 -4.407694 16.303623 23.644901 -9.085949 -14.0479555 15.599855 25.662136 -4.775764 12.375551 2.6606183 34.13155 3.0178847 -16.251444 1.7120999 3.5156715 11.851745 33.23203 -32.290184 -13.098726 28.835377 -22.542406 4.214985 13.222061 1.7987912 -19.14272 8.228921 -10.73587 10.293758 22.637304 25.559885 36.67539 -3.957224 -26.125969 5.2636857 -17.515676 -14.911023 17.324644 1.0379282 27.469057 19.105072 -13.946599 13.247195 11.8251705 25.72724 1.4040818 -0.65450865 -6.295456 -1.6212381 34.1482 17.54358 -26.45759 -27.869621 -2.7531326 2.810471 -14.434379 3.9486487 16.241886 7.006782 0.74944365 -3.7398329 13.281115 17.423536 8.727183 28.424294 -4.517171 -0.9702859 -0.9770485 7.640006 2.1139674 14.258396 8.318493 2.1664922 -13.3077545 -3.0469596 10.892327 12.398233 7.5936594 -14.414733 0.351198 2.297088 3.028213 7.2034545 -4.110047 -2.8035007 6.1789985 -16.717434 -3.3974257 3.6602783 -16.990374 -0.37079966 21.210556 -11.392957 -8.825425 7.954135 -8.939679 13.464927 -36.329388 -2.7378333 -15.125174 1.6102042 -11.153641 17.271511 0.37166756 5.6301694 -11.774465 -6.0004377 0.40717292 -0.5535171 27.423904 0.8974558 -13.37107 0.5715436 -3.2845333 -7.4169874 6.100795 -5.972044 14.675904 7.828479 3.2277124 -9.861606 -8.35056 12.955894 13.299803 -0.15534844 -4.424571 10.123412 5.4185653 -0.7743778 10.286294 -22.99698 -15.679801 -3.6106703 -0.12026167 -12.815537 -0.24223867 -8.715617 13.290669 -1.4874187 6.07697 -11.097417 19.857754 -8.234864 -9.107409 -6.422146 1.2752812 1.5296433 11.371555 28.563738 -10.28116 -14.452703 17.259243 -4.9078736 -7.0248857 -5.9389844 -6.8126774 -4.2574787 23.35998 2.743017 0.53580236 -3.514894 16.811998 11.422096 17.384758 0.33478913 20.931007 -3.3054316 6.948868 -22.303217 8.225035 -2.1410975 13.978863 12.176588	Ins-1-P-Cer(d18:0/2-OH-24:0) is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2-hydroxytetracosanoyl)sphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/2-OH-24:0)(1-).
637775	-1.9018304 1.9167533 -0.121477365 -1.7750661 -1.1045839 -6.0897155 -4.5910816 -0.9935505 -1.5042453 1.8417197 8.754243 -6.626444 2.3255663 7.4731407 5.0386024 -0.10533574 3.7189558 0.1824534 -8.8301935 5.7443957 -1.0895622 -3.13946 2.1242826 -5.498438 -2.0650616 -0.28201672 0.98038703 8.806984 -2.040513 -2.393918 1.2467335 -1.4179094 2.546181 4.1253943 2.6397805 3.6786542 1.0585498 2.3322067 1.6255559 -0.23237976 -0.39178056 2.2711222 -1.8801048 -5.0305896 2.4035892 -3.197369 3.8057542 -4.2231345 1.6427507 2.585651 4.3430896 -1.0615526 0.9992336 2.5149133 0.045513976 1.540253 -3.446126 0.053452402 -1.1405165 -2.2567577 -2.3905962 -1.4054698 -2.010143 4.024554 -0.1981954 -2.0719607 1.3562132 0.64220524 1.6647774 0.33788246 3.094281 -0.26164746 -2.2916524 0.96838474 -2.496799 -2.4500628 -7.0101247 7.4950557 5.456542 6.2769995 -0.94962275 -3.5440285 -1.301304 1.1341958 1.3637189 -1.7841599 -5.3753576 -3.0202408 6.9836035 -1.9455299 -1.8233452 -2.8546257 2.1624875 0.7592683 1.9037282 0.6517478 1.869787 -0.7947861 -2.4453952 -0.14257221 1.6451726 -5.0352445 -4.3748617 -2.1315486 0.576293 2.6468594 -0.37443975 -5.109677 2.0731711 0.73613036 -1.898087 -1.4012269 -4.4828 -2.306742 4.334531 -1.5180827 0.034583896 2.4266262 1.107629 3.7164807 4.308779 -0.7231696 -0.35359082 -1.1354837 5.0782647 -6.3534474 4.984577 3.7071705 -4.8853374 1.5597552 0.8915874 -0.24717121 -6.867225 0.90445 5.6537695 3.2166116 -0.39291316 -2.2938993 4.535124 5.430934 -2.3810787 0.022355072 -1.966562 1.5500422 5.778558 -7.690059 -2.9915311 1.0614417 -2.5939405 1.4026 3.2309196 -1.5358665 -8.434501 2.6284554 -0.28238308 3.298143 3.1667922 0.5811795 3.384425 -4.7858157 -5.1167526 0.8845365 0.08404085 -1.5927945 6.549457 -2.4747658 6.0577555 5.884471 -2.5157874 -2.0113056 1.2475137 3.4208746 2.8428614 -0.17568375 1.0880067 -0.28619772 4.1716747 2.4284017 -3.5294902 0.09172058 2.8866098 -2.0098786 -5.7484055 -2.4843287 3.197382 -1.8260794 -5.1744804 1.3220346 -0.2715133 1.3519243 2.297624 -0.086344495 2.7276642 -0.34967428 -1.2995955 1.7581874 4.5319633 -2.8376665 1.7643371 -0.3021899 1.714571 -1.3780029 2.4029944 2.480227 -0.37344703 -1.1727014 -0.27645057 -1.5259326 3.416625 1.1299255 -1.7906084 3.4029555 1.4072868 -2.2453578 3.9552236 -0.41023394 -0.6346172 1.3810378 1.0593585 -1.2290072 2.6172168 -1.8311123 -5.2334785 1.5730035 -3.8018157 0.0103600025 2.582235 0.25612277 0.007302463 -1.420397 2.6295748 6.6148925 -0.55912304 -2.3388057 -1.8205475 -0.20726903 -1.6581413 -0.5739605 -2.5756967 -1.9451903 -0.57965237 -1.8296827 -0.9748539 -0.65728223 1.1810939 0.07650636 0.29276568 -0.30365446 -1.9528499 1.0702863 0.25417775 3.2114675 2.6268451 0.5705521 -2.0877569 -1.7404082 1.7819874 -3.098699 0.46038544 -3.0727062 -0.7382709 -4.9612 -3.7040415 1.1165718 -3.6933985 1.4071159 1.1411549 0.64293617 0.19262646 1.3188447 0.765856 -3.1006062 1.4754708 5.486219 3.7060378 -0.7235741 2.1810346 3.645143 1.9920514 -0.8275961 -7.271213 -1.1108994 -4.1343966 3.759652 3.9462607 -2.1823432 3.7516925 -0.39966464 3.165422 0.89178264 0.9556283 0.31030422 3.99196 -2.0036032 1.1231382 -2.781278 -0.31736055 -0.9687867 2.861131 4.4541755	Trans-sinapic acid is a sinapic acid in which the double bond has trans-configuration. It has a role as a MALDI matrix material and a plant metabolite. It is a conjugate acid of a trans-sinapate.
50909810	-5.334489 14.546727 8.039492 -0.88536185 1.2560074 -39.92086 4.5794187 -1.6012652 24.516842 8.400622 -1.7393308 -10.167884 -20.384407 15.413698 10.852688 -5.207536 11.260928 -17.280893 -48.71419 22.699526 -11.707265 -29.758696 -21.915588 -9.351326 -18.498583 4.9328823 4.0827885 12.102085 3.637408 -11.351169 4.8936014 -3.2662842 5.846505 17.439137 35.009224 -0.9071446 -10.508714 20.149872 4.059155 -0.21124882 -22.768112 7.358511 -4.4571123 2.0219276 -5.5522504 0.03520176 -2.2272196 14.048311 -1.583589 42.27786 13.805702 -6.3687887 20.20112 1.6910732 30.58588 1.0281909 -8.521885 19.482868 -7.843339 -3.8216386 8.242628 -14.739691 1.3593348 11.208981 -11.848758 -0.8730649 8.213923 9.032503 -2.0975308 -16.008163 1.0998232 9.145693 -19.705395 9.290124 0.7365184 -13.669915 -33.702526 22.985876 -1.9150188 4.905709 -18.183014 -13.954119 -10.38918 5.6991267 10.6988325 -3.9951794 18.333376 4.7464705 15.172166 -7.1821733 -2.399384 -1.050106 -1.346783 5.653942 -3.2872355 -10.343695 16.459192 6.693393 1.0043099 -7.660017 19.24889 -2.2032294 -27.156763 -0.5944373 19.459665 9.145457 -1.8105253 3.362242 3.1841817 8.849041 -14.692596 13.132305 9.111617 -4.524048 29.288282 -19.471998 -8.6211 10.078964 20.785458 15.804026 19.01891 7.0179453 -23.112888 -7.3502474 12.41897 -39.378326 31.982605 15.367269 -25.627354 15.618831 -0.6836535 7.6860785 -24.050688 32.588345 42.720634 9.5763855 10.817259 -7.1569705 29.57604 27.51552 -17.271254 -0.08657712 7.866578 7.9145446 43.47015 -13.425338 -16.015036 31.786879 -25.720562 4.6449213 18.195253 8.517503 -18.85377 7.6544523 -0.6337266 11.755807 36.86339 19.503866 38.70378 -9.066723 -35.94876 2.7241127 -16.682154 -0.64468265 11.546509 -4.813023 56.343834 14.989062 -21.306536 -0.7708086 16.138168 22.818361 15.7429285 -4.692615 -6.6088676 1.7284936 24.163881 24.179304 -5.7664623 -3.234307 -22.35715 4.6749744 -19.72887 -0.050569095 1.724207 -8.362627 6.6036615 -16.5009 6.9000077 -2.306957 12.662404 10.800838 4.732924 14.0117 2.0189073 14.62404 3.247589 1.7387329 4.1802907 4.6489377 2.9441862 -2.47274 11.188233 27.018114 11.030767 -1.7059594 -5.689632 1.5854906 -0.80936134 16.373669 4.248923 -5.2100024 -15.945288 -8.286148 -11.015185 16.438677 -3.5033937 1.098183 9.118415 -12.938915 -5.0063744 -3.2913423 -0.15261015 19.009682 -7.8788757 -20.037916 -19.433664 5.6265564 10.114736 8.927104 0.6908967 5.1869917 6.3561983 3.8432276 -5.5357633 2.2923172 22.154694 -1.7025111 -27.737173 -12.434487 -7.4721127 -3.3159003 -1.7806537 -4.0834846 17.204893 5.590654 3.3327239 -14.256273 -4.900158 -5.0731974 6.8342853 6.5187616 -13.70684 12.01067 14.021449 17.213692 -0.10337681 -29.516893 -13.22156 8.51876 -15.510543 -12.188063 5.18935 -2.1000264 3.9491897 -8.15564 14.316544 10.46313 19.726835 -3.4298432 2.2835474 0.6731023 1.7724327 1.4183637 30.670378 28.174494 -2.8859713 -13.588753 14.273718 12.90476 1.3131695 -6.6680593 4.2055163 0.7844348 19.563892 -17.80197 -12.42387 -8.933017 24.672403 7.284225 8.295133 -11.562255 34.553852 -3.1202736 8.539689 -29.114931 -4.6610575 -8.136743 16.144217 7.267869	Alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->3)-D-Glcp is a branched amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is an amino pentasaccharide and a glucosamine oligosaccharide.
123132020	3.3404825 7.111557 1.5329677 -6.017385 -2.1845315 -6.90228 -4.246138 2.2475162 -7.338917 5.9691286 9.340398 -5.8994327 2.952889 2.139935 1.3432056 -3.9123378 2.731741 4.9656544 -10.301042 2.9332948 -3.8262832 -2.874142 -0.7496534 -9.211078 -4.5677643 6.8360405 2.7886205 11.493695 -4.933336 -5.614661 -1.4229352 -6.238076 -2.4615161 5.4279933 10.586562 6.3191137 -1.2653165 8.912769 -1.6958821 6.696979 -0.24541707 -7.7955704 -0.36695307 -1.0645257 -8.176924 1.8398966 -1.0085232 1.0063473 -2.8350434 3.693908 7.5639277 3.9467468 6.32302 5.4282484 3.1673765 -4.3756957 -0.6751201 0.22945899 0.45611072 -4.1278563 0.118766904 -8.390919 -1.4556134 9.446852 3.5224793 -0.7386211 1.7715628 0.39438254 4.892454 -8.315919 4.148852 0.35607204 -4.8205924 1.8840168 -1.9477724 1.7128863 -4.521567 6.26118 2.108398 2.2111156 -3.923028 -1.5564171 1.4700143 7.8661966 1.9399928 -0.82347405 -1.7486064 1.1069716 8.221472 -6.073978 1.8318744 3.6769116 6.229501 -1.772348 -1.8182168 0.14382294 -0.08982625 0.71984106 1.738719 3.068342 4.739775 0.6470251 -4.8541903 -1.9180244 -6.9390345 4.9226375 -1.4771279 -0.01489418 4.127948 7.616356 -6.1874647 1.1320475 -10.441033 -3.5370936 0.028875615 1.7239627 -5.1457405 4.1440544 5.0546513 8.339678 12.806329 0.5405729 -0.03607343 0.6205044 7.0653663 -16.481125 8.2886 11.258184 -3.7307253 6.9648933 9.015611 -6.936256 -3.4266872 1.5027065 6.262395 -3.900721 3.5178244 0.97998613 11.503869 2.0756218 -3.49523 0.74530995 3.1972885 5.6227164 8.600878 -13.007058 -3.453541 8.010981 -6.015394 -0.5631579 -0.08190587 -1.6798037 -8.879261 1.6417894 -2.875321 2.039279 1.2213871 8.563688 12.457395 -2.0947397 -9.530782 5.9165382 -1.5833714 -5.845268 6.9981 0.0369241 2.7525516 8.170536 -3.766428 5.437096 0.6195256 7.806036 -1.473726 2.645567 -1.4162922 1.0934024 11.722706 3.9292946 -6.1195126 -6.9949303 1.7598592 2.4979908 -5.8580527 0.110262044 6.2823715 2.547591 -4.851715 -0.8857937 4.521745 7.4934263 3.6286235 10.930355 0.5420971 -1.9648541 0.4905041 5.064274 5.60397 4.2242923 5.279555 0.7804371 -2.3243904 1.123399 2.842733 1.3455217 3.6877875 -4.818507 0.8845149 -3.7071748 2.9329963 -1.749438 -3.2278993 1.4073398 5.2665057 -8.857797 2.9325924 -2.957399 -1.8108057 -5.763835 5.5506945 -3.0591261 -2.3578281 6.7235126 -4.2786136 4.4291496 -14.760504 2.653713 -6.160312 0.38988382 -5.39768 5.2871265 3.6458602 1.8438042 -1.6345667 -5.1507564 3.4816046 -0.90336925 9.699496 -3.4407039 -6.7994404 -4.7755995 -1.5560149 -1.7205368 1.5186253 -3.371067 1.3708142 3.6567495 -1.3019915 -0.6110006 -4.0770454 8.3304205 7.942883 1.8845471 -1.9643875 2.3196294 3.650932 -4.114824 8.698652 -2.2281213 -7.4325185 -4.4698586 4.423588 -4.9410768 -2.5480585 -3.7153196 2.9488366 2.237403 5.585224 -3.5903146 7.2677784 -3.2157576 -5.280876 -1.7283999 1.6829298 3.557943 -0.32720676 10.852829 0.5013407 0.6734979 5.215877 -4.907095 -6.1390433 4.306519 -3.176919 0.5279923 7.9537687 5.6886916 0.2530462 -2.8932674 6.98658 5.5776253 6.0632615 2.426886 4.943134 -1.6385411 2.0985951 -2.4843743 2.1547937 1.1191424 3.0781574 1.9391583	(9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoate is a hydroperoxyoctadecatrienoate obtained by deprotonation of the carboxylic acid group of (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3. It derives from an alpha-linolenate. It is a conjugate base of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. It is an enantiomer of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate.
49852298	-3.3367949 5.5516944 0.2262265 -3.4861002 -0.1426734 -15.802387 -4.9005313 3.2890446 5.1001816 2.8893023 7.0107574 -11.557661 -3.8281808 14.971549 9.268316 -1.3313636 7.8941946 -3.0083756 -21.158268 8.43155 -6.3448377 -11.637191 -2.9777555 -7.635644 -1.0140153 0.9596584 -0.20388976 9.390112 -2.2204323 -4.1931605 -0.06846082 -1.6982541 7.04634 7.3798995 7.626792 3.864361 -1.4617224 5.130511 2.7894173 -2.1285224 -6.216203 0.9495056 -2.6472147 -7.0149117 2.0874355 -0.52186644 8.830374 -1.4710199 1.8071564 16.016972 8.816311 -1.5527382 6.512641 4.499566 3.9612687 2.471734 -9.435919 -1.6627275 -4.5878725 -1.8896056 -1.6635622 -6.1759496 -2.211125 1.6714364 -2.1947622 -1.100242 3.524155 5.7921844 -2.8907216 1.5251982 5.1853986 -0.4430141 -3.3910618 1.839186 -2.875963 -7.5055184 -12.527624 15.507044 8.284809 7.401172 -1.0471654 -8.253892 -1.6004603 0.22084302 3.0297039 -1.5320618 3.3278763 -1.0686892 12.235989 -5.882481 -0.9593902 -7.53204 -1.2759143 -0.79668736 1.8914832 -0.13042168 4.93578 2.5340023 -5.302006 -0.6746352 3.4098673 -8.626942 -13.220748 -1.8730737 9.815567 2.5017622 -0.23479012 -1.309332 3.9814205 -1.9526336 -7.993049 1.6286846 1.0115502 -1.518686 14.23289 -8.453144 -1.4757406 -1.3670348 7.7893114 11.1392355 9.130825 1.1201316 -10.574475 -4.8918047 9.565734 -12.811818 9.679582 8.951295 -10.568615 4.5018883 2.0961096 3.567175 -11.862993 4.9152327 19.830858 8.804016 0.6135529 -6.284753 9.621784 13.215739 -6.0080204 -3.0296655 -0.08833194 7.4651265 18.99878 -8.126666 -4.466023 6.607885 -11.569291 0.50884986 13.029868 -2.0476387 -19.445358 3.909217 -5.3162847 4.4019594 13.507821 4.5670652 4.6768327 -9.801434 -8.615075 1.6494039 -3.6132426 -4.399851 12.926052 -5.0207257 21.963106 6.9408097 -5.645448 -5.116857 1.8959796 7.035299 10.118757 -4.7273874 0.44677272 -0.021972105 8.974031 4.8052883 -3.7292683 4.99175 -0.062090605 -2.7568903 -14.070572 -4.1703653 2.7541409 -4.515999 -3.7038984 0.64695126 1.0584619 1.0263355 7.677426 1.7238784 0.67297935 4.15286 -8.990551 2.3095694 4.399133 -2.1815982 -2.209399 -1.7097389 2.433257 -9.539416 3.4911284 7.9403667 0.13756855 -1.2941031 -2.054997 -2.7391727 5.2899766 5.2163024 -1.570368 6.738724 -2.7780225 -1.3168813 1.7317505 3.9232254 -1.1196787 6.6722817 0.67481804 -6.917891 1.0709282 -10.483738 -5.5142617 1.1731249 -7.0756145 -5.8119082 5.012929 -4.34506 4.419911 -5.801305 5.521375 9.861586 4.909963 -0.10466172 -6.2483187 -1.4859451 1.8038691 1.5089896 -4.3360004 -5.1234097 -0.78787404 -9.623903 -8.359098 -0.38799927 6.5167174 -0.9356666 4.078457 -2.3382702 -3.4236054 0.6985276 2.9144657 8.016674 1.630337 3.85287 -0.7159468 2.611383 3.3542454 -12.172857 -1.3380905 -6.1249743 -2.2019744 -7.7690473 -3.2480104 5.605817 -8.114003 -0.7738161 1.9606714 2.2737677 4.261499 5.9374104 5.236828 -2.570162 -0.085366905 12.268105 15.51181 4.7139473 5.745659 3.084173 5.1398845 0.9478113 -9.043569 -8.078715 -4.421048 6.026307 9.787096 -8.8533945 -0.028059117 -2.247634 12.542242 4.6218615 1.147986 -1.1007947 13.317438 -2.4762156 5.01624 -9.298785 3.1618557 -3.9009602 5.80332 5.463909	Isoorientin(1-) is a flavonoid oxoanion that is the conjugate base of isoorientin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of an isoorientin.
44602428	4.5591507 7.3401465 -5.217319 -1.0006189 -4.4685473 -3.470754 -7.6969967 1.5859151 2.0923996 7.1695147 2.1378782 -2.370742 1.4014441 13.127358 1.785214 -1.3423954 8.066592 -1.8326416 -8.004115 5.651528 -2.9794166 -7.226177 -7.42435 -1.056296 -5.1696134 -0.5606725 1.092375 10.306211 0.7505283 -3.344458 1.9021347 -2.9005322 -0.45626888 4.7521043 7.4830594 -0.529826 1.829117 3.5048268 -2.2548692 -1.1522044 -1.8464807 4.555155 7.8632503 -2.200361 -0.12866521 -7.5721245 2.5609114 -3.6192017 0.28234085 4.466314 7.4729295 -4.257249 4.5324335 1.8151976 3.7535083 2.6083484 -1.1665561 0.30116513 -1.1111012 1.3635514 3.554292 -3.3712723 -4.2391224 6.680693 -2.1125917 0.88232124 2.2742856 4.675264 1.4993919 -0.6249819 1.2284415 2.2923355 -2.8448114 -2.5893328 2.7211063 -2.396516 -5.6156135 7.5432878 6.3115253 5.9736247 -4.2374372 -1.0788573 3.6297767 5.4002905 1.3288486 -4.401744 2.6340082 -4.563615 10.488973 -5.4544377 -1.2998323 1.3274436 -0.91327155 2.5181255 -4.3334494 1.2923037 1.9908723 1.0425256 -2.4196231 -2.3886793 1.7330489 -8.214205 -7.413632 -0.27567413 3.8472695 1.879914 -1.9010297 -5.432699 -1.0313219 0.801913 -2.2027764 0.5535443 -0.109163746 -0.53392726 5.14131 -3.6443987 0.12572154 -0.55549085 6.373447 3.8974466 1.762643 0.41309717 -1.0747733 -3.9272602 5.037345 -8.347204 7.850485 1.2040613 -2.471791 6.665478 4.667243 2.8494468 -8.910704 2.321996 10.254447 2.8402326 2.4056158 3.349232 5.0891795 8.731257 -1.2692901 -2.711617 -3.1620579 3.7254796 4.0690165 -5.1665835 -1.393748 3.6102564 -6.910439 -0.15922166 -0.7036218 -2.3666847 -9.780264 3.4189115 3.1170259 -2.7469506 5.336784 3.9652658 2.0871253 -4.3997254 -6.4178286 2.5207813 -3.5742292 -3.871172 -2.2264779 -1.3794806 6.0585833 4.341532 -5.743011 -2.45978 -0.6412339 3.9449286 3.0108886 2.0490122 -1.0152212 -2.1828952 1.0329765 6.9068594 1.4487013 3.5715344 2.1304047 3.5053144 -4.780347 -2.2716506 1.9938118 -3.6888583 -6.6635795 1.8676279 2.675091 2.000072 4.433017 3.4342296 1.0288255 -0.5040492 -1.5035118 -0.0105855465 3.73169 -1.62152 1.9615748 4.0088253 0.84737337 -5.968596 2.8737912 6.519026 0.85508585 1.3355317 2.4448602 -3.746058 4.2602863 4.201347 2.315538 1.1407894 -0.5496218 -3.4642327 -0.90154475 3.39928 -0.34663513 -2.192127 1.2431254 -2.2577019 1.6530048 -2.7223077 -3.0863082 2.433342 -4.0376763 -4.4379416 -1.2766345 -0.99685997 -0.22467163 0.4393007 3.5126293 2.0542274 6.4529824 -3.6217031 2.5767152 2.847001 2.7849536 0.10588096 -1.0718781 -5.222492 -2.960911 -3.853348 -4.5062985 -0.64330286 -1.1839905 -2.6920128 1.8679744 1.2592318 -2.6612175 -5.7706227 2.016476 5.6613555 -0.55660653 1.7206773 1.5234104 2.8544278 5.2690225 -4.586537 0.7025019 -0.4607504 -4.2026825 0.5284314 -4.299155 -3.8540995 -8.695725 -2.018196 0.8219601 -1.2113811 1.4059834 1.8720316 -1.0988482 -0.6580358 -0.9746948 6.242978 1.85457 -6.0084763 1.6535453 2.402983 0.592378 -3.019943 -11.281494 -1.7660553 -2.8180628 3.972675 1.773718 -6.7152863 -5.717457 -0.75401676 3.9423478 2.6404243 -0.04943368 -0.94893587 9.345742 0.26486832 -1.4720421 -10.079194 3.7389197 -3.5128853 -1.8402169 6.16973	Laurenobiolide is a germacranolide isolated from Laurus nobilis L. and which has been shown to exhibit allergenic activity. It has a role as an allergen and a metabolite.
13969544	7.366949 3.8774269 -0.43464687 -2.6212773 -5.171983 1.2576191 -4.4442706 -1.2035159 -0.42107427 7.495724 9.612583 -5.6149664 -1.1493933 10.463094 1.8571867 -0.11802514 14.161888 -1.5251184 -5.486574 3.1982765 -2.2324712 -7.3886814 -7.4331474 1.7697997 -7.9185605 1.4842873 -0.81555754 12.090517 -1.0266623 -4.706392 2.3372002 2.3518887 -2.5481849 5.105444 10.4066725 -1.518984 -0.8736954 4.28573 -3.614364 -0.783451 -5.1431828 1.9984081 12.998708 -3.0796509 -1.300678 -0.49433792 0.36391878 -1.476332 -3.1512902 1.6654497 4.736513 -5.6513505 2.404296 0.44258475 0.03031338 10.478251 -1.8776023 8.789555 -1.2680488 -0.3130862 7.668535 -5.9789944 -3.7607229 14.0132885 -2.5664737 -2.9053636 1.2921591 2.5395088 3.0142198 -4.1318398 -5.4530506 -0.07795441 -5.788922 -1.9215121 5.2105036 -2.6013646 1.417447 10.694683 4.0664425 4.8635235 -3.274807 -1.092603 -0.6462467 8.9600725 2.2584662 -4.8230667 1.4915545 -5.92707 10.464477 -3.606381 4.4094877 -0.40896022 -4.718381 2.5611331 -1.3328773 5.4984927 -1.9620701 2.7441888 -5.26852 -0.99475497 2.2109272 -9.710299 -5.073855 2.118883 3.9213526 6.1811247 -5.428583 -8.905003 -3.5345035 7.989192 -5.9535336 5.3944125 2.642238 -1.2517455 5.5372715 -4.7368984 -1.1302041 -3.600606 4.576717 7.8261366 0.9651842 4.365335 -2.4748993 -1.3432442 8.057142 -9.127215 6.1697235 0.43778163 -1.5450028 6.129671 -1.2313875 -0.8011677 -9.055521 0.9246409 6.455524 3.2267385 3.6903443 2.5831203 8.174639 5.194488 -4.7238255 -0.27666742 2.1955018 4.290551 -1.2542746 -5.0429726 -7.2855735 5.0899305 -2.8197505 -0.49506867 -7.41249 -0.67692435 -5.6209273 3.369117 5.445596 -1.8307486 0.9173404 5.029124 6.485243 -3.9147847 -2.1732028 2.7934172 -4.8225036 -2.8524585 -10.70767 1.8811507 6.8047647 2.066682 -3.5462084 -3.7726886 -0.14036076 5.2678995 -1.4211382 -0.9572072 -3.2995515 -1.7079412 -2.7856126 3.9194338 -1.6702087 2.9745347 -4.4210396 3.645524 -6.077705 0.582585 5.9901767 -0.66522205 -6.0408483 0.9105483 1.146953 1.1525278 7.570292 4.4375734 3.3572485 -7.1437035 4.135204 1.3311269 7.2028947 -2.6821575 2.7478204 3.9673746 3.529471 3.8097796 4.554183 6.7490644 2.7202804 2.9407592 5.133811 -0.9482319 2.6260135 4.8932095 0.22556031 -0.9669688 -5.1016784 -7.23425 4.199623 -0.2696753 1.6817954 -4.8505383 1.1936928 4.659611 6.0082817 -3.0603666 -3.8549984 -1.7947677 -0.25506562 -7.0138793 -2.8698356 0.7178991 1.0965326 6.826861 -2.7081597 -1.4083004 4.8944626 -3.6471229 2.109441 2.877461 2.4821491 -0.7706347 -2.3949332 -10.237442 -4.0707555 -0.5241287 -4.4375997 1.0296577 -7.621026 -1.4963783 -1.8710736 5.8689237 -4.000417 -3.3429258 1.2896521 1.7418174 -0.69617647 0.9090558 1.2725606 7.5252814 5.089605 -3.9470577 2.625656 -2.0298836 -8.475995 2.5501854 -6.740786 -1.3807482 -5.1983247 -4.352615 2.6952815 -1.2125096 5.4780464 -1.7863499 -0.40607628 -2.125265 -3.4241807 9.292834 4.14957 -1.9026762 -2.2735224 4.0167217 -3.063676 -7.127876 -11.55943 -3.6889098 -2.737731 0.9879597 -1.6522958 -5.0154696 -11.162946 -0.7105694 8.667485 4.5573816 4.2194057 -1.5603899 11.46563 5.217629 -4.2721467 -9.683529 1.3934302 -2.45614 0.707842 6.1292105	Nezukol is an isopimarane diterpenoid that is isopimarane in which the ethyl subtituent at position 13 has undergone formal dehydrogenation to the corresponding vinyl group, and in which the hydrogen at position 8 has been replaced by a hydroxy group. It has been found in the leaves of several plants, including Cryptomeria japonica and Isodon rubescens. It has a role as a plant metabolite, a volatile oil component and an antioxidant. It is an isopimarane diterpenoid, a carbotricyclic compound, a tertiary alcohol and an olefinic compound.
42608346	1.4562725 5.0023055 0.99210906 -7.0441093 -1.0247499 -5.864672 -4.022602 2.996746 -5.6190963 3.1017146 5.53844 -8.40858 0.68120575 0.9665594 -0.92635596 -2.7438743 -1.2030538 1.9410357 -10.378796 1.7974416 -5.404142 -3.5908399 -1.5130978 -8.62857 -3.9400477 4.9263983 1.1761653 8.156629 -4.3283257 -4.662125 2.0005958 -4.4897027 -2.5550833 4.595633 8.617462 4.570131 -3.9738483 7.46603 -2.720945 4.13386 -0.7963152 -6.5698814 -1.4691492 -1.8909434 -7.807803 0.34594905 -1.9262879 3.4095545 -1.24103 6.4729047 4.994151 2.5905633 3.5549636 3.3689036 2.4766617 -4.2117605 1.605449 0.90116876 -0.27067485 -4.6794686 -2.0262349 -9.225526 3.3110938 10.602718 2.2226748 1.1425406 2.5621998 0.56091416 0.7284771 -2.4856672 0.31667718 1.2492114 -4.809928 2.1662264 -2.5193908 1.3098078 -2.2723684 6.0494976 1.4436698 3.0250554 -6.0080514 0.5437641 0.85517555 6.296813 2.363337 -2.1598659 3.0248299 1.2725489 10.980751 -3.6693575 1.2347771 1.6432729 2.74714 -1.8686243 0.506129 2.462624 -0.73016244 2.0553064 0.5873847 4.5625 4.7402105 2.7396715 -3.9510372 -2.0694935 -3.9629729 2.148028 -0.7188494 4.034458 1.5764383 4.8389363 -4.2459936 -0.073737085 -7.6363306 -2.1970782 1.6702026 -0.97361934 -3.0599906 4.4634547 5.024851 8.304668 8.276557 3.0709243 -4.876113 1.9897201 3.0750642 -10.672543 6.6376157 9.957041 -1.7674541 2.767325 9.415745 -3.786683 -3.814891 2.8074813 5.883192 -3.3726978 1.3933437 1.5813372 11.154621 -1.0055853 -4.740666 0.8352711 1.200113 4.2832603 8.31126 -12.294788 -3.5366495 7.361287 -6.3053355 0.6853206 1.0082625 -1.3441193 -8.037107 3.8221061 -1.9302288 1.3003078 3.562221 8.191614 9.874717 -1.4402847 -6.1668897 2.4172988 -2.8266947 -6.493367 4.9046845 0.7386629 6.0136952 5.7749496 -2.3025753 4.0993156 0.6405813 8.604431 -1.3703101 0.101238266 -3.5179346 -0.9565289 11.212884 5.426242 -8.943445 -11.251044 0.3383299 0.7485788 -5.3626933 0.6885412 6.48511 3.4276578 -1.2870607 -0.14883795 5.2021866 6.8795657 2.6822672 9.997589 -1.8675255 -2.4515848 1.1256714 2.1371632 2.0624924 3.7151358 3.666027 0.67854774 -1.644588 0.15244657 3.4226477 2.4444602 3.105431 -4.4980354 0.10740863 -1.866844 2.4551725 -0.23982663 -0.76121926 -0.47339314 2.2839813 -5.067923 -0.90990067 0.5429485 -2.4190328 -0.7570944 6.116757 -3.03587 -2.6671515 3.0780656 -2.9085207 4.109598 -13.697263 1.908381 -5.9176197 0.7175616 -4.6697145 6.7611847 0.91724586 2.0370274 -2.6849608 -3.489735 3.531294 -1.6000048 7.3393483 -0.6488528 -4.2722287 -2.3283648 -2.4079952 -1.5695841 3.7015042 -2.8969407 4.1795206 3.856072 -1.9878366 -2.8890347 -3.842448 5.4754677 4.8575544 0.73818684 -0.09326318 3.2382557 1.6742704 -3.5734756 4.636958 -3.9598587 -4.5739474 -0.6869911 1.4932368 -3.676589 -1.0334888 -2.2110624 5.24767 1.6404223 4.2789116 -2.03146 6.216634 -2.6117597 -2.4734976 -3.5436034 -1.5691477 -0.17978396 3.4746675 8.260555 -0.6875345 -0.90556705 5.5060062 -2.9801013 -4.5556474 1.0322146 -1.7406669 1.5679959 8.242537 2.3424904 -1.1065812 -0.25912398 5.714679 4.4555755 5.8684597 1.7830905 5.325419 -3.7846642 0.57665205 -6.577466 1.5084764 0.98117936 1.7453793 2.8618665	14-methylhexadecasphingosine is a sphingoid that is hexadecasphingosine substituted at position 14 by a methyl group. It is an aminodiol and a sphingoid. It is a conjugate base of a 14-methylhexadecasphingosine(1+).
56927672	-0.92011595 13.501588 -2.846653 -5.3457894 -11.571236 -20.23242 0.34743342 -4.656198 8.343048 10.650478 15.893254 -11.593752 -4.446417 28.141323 16.83949 -5.4383216 17.303997 -12.884488 -50.223305 32.14891 -15.1952095 -27.263903 -20.258457 -12.111366 -22.45746 3.4447076 -1.6822784 27.727163 1.2707689 -18.482267 5.3064914 -6.2487397 4.8766203 29.525696 34.39143 4.1837955 -10.191334 20.86064 5.4792604 -4.8161054 -15.543572 9.526615 1.2800027 -6.8329697 0.782388 -12.623375 11.826102 -9.500613 -1.7509347 31.222857 24.267511 -14.982758 18.396915 10.737832 24.53239 9.771481 -8.972977 9.753379 -13.961808 -4.776644 2.6320164 -13.814267 -5.887873 30.864368 -12.633439 -0.6185798 8.2884 12.091181 0.24002694 -6.5986185 -2.5048962 8.707095 -24.905209 5.42906 -3.109989 -8.704132 -35.303993 28.854553 9.584854 19.745905 -27.447906 -9.145275 -3.4550493 16.12036 11.153989 -14.286327 1.9861279 -9.971792 29.933617 -11.223918 -8.11696 1.5617652 0.6871478 7.4618216 -7.3753023 3.1665032 14.853199 -2.3296192 5.366941 -5.32699 19.71754 -16.320156 -22.864626 -3.421334 17.65467 9.147364 -0.38803065 -15.939945 -5.8403573 19.278973 -17.111515 5.853936 -5.705292 -1.7461944 20.787113 -12.020854 -1.7561346 6.3953676 18.695007 13.519763 11.216128 4.673092 -16.411804 -5.867599 19.13537 -43.104454 37.801407 10.653998 -23.83618 15.971089 12.249437 -1.3400179 -36.92488 33.222294 37.740875 9.376446 10.249767 -3.6515882 26.321346 31.054428 -12.0012865 0.95344937 -6.862398 8.843166 35.76144 -17.153402 -19.000463 30.478764 -22.003885 3.3263106 12.12206 4.1730866 -26.570017 11.465875 -8.138788 6.7584267 26.89919 14.789505 20.578999 -20.961544 -34.467278 1.9737015 -18.552158 0.099626526 12.855646 -14.8628025 50.29556 30.984608 -27.404892 -2.6596227 11.79596 17.926424 12.097043 -0.45227036 -1.6716592 -3.898076 23.598394 19.615225 -7.845841 -2.1389256 -8.475525 4.68115 -17.408249 -0.2405777 4.290638 -5.7598643 -15.44525 -0.71465516 5.526124 2.5479822 11.20421 11.915056 6.2773705 1.423507 2.730485 3.843982 8.777262 -6.858712 12.189098 4.3096123 4.4282794 -9.931804 14.639587 27.70123 6.7034364 -1.012764 -2.744316 -1.8092161 2.4506164 15.5245075 -2.6962972 3.995586 -4.6096263 -8.252167 6.8969417 15.060576 -4.218575 10.562478 3.329559 2.3772624 6.001232 -13.4774065 -2.7963548 13.230812 -21.954739 -13.606455 -3.8590016 -2.4228065 7.787053 3.1048553 10.623348 17.842731 4.888655 -4.7033086 -0.078843676 6.0294337 8.021572 1.5157955 -17.708702 -10.713259 -0.28968948 -11.392725 -6.3898196 -4.8238525 4.60498 -2.3685718 13.660227 -12.642893 -13.618647 -10.783123 5.481003 7.1534815 9.059308 10.297115 3.809359 10.847251 8.4916115 -27.955069 -1.5119156 0.88938296 -16.31599 -7.664398 -12.590076 -2.8885474 -2.5289593 -5.9224977 10.579535 4.577872 21.892862 3.6765583 1.9767264 -8.675513 8.91521 13.792164 30.044836 -1.1560636 6.4567685 0.9961577 11.426277 -2.1158867 -17.860407 -14.703052 -11.794591 19.324427 20.992794 -17.841845 -8.487418 -2.0388803 21.607702 4.809748 11.803006 -12.194799 35.536003 -10.92452 7.680289 -27.31665 -0.5327715 -4.298011 9.129827 11.346384	Calicheamicin gamma1(I) is a calcheamicin in which contains 3-O-methyl-alpha-L-rhamnosyl, 2,6-dideoxy-4-thio-beta-D-ribo-hexopyranosyl, and 4-amino-4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl]-alpha-L-idopyranose units and in which the aromatic ring contains an iodo substituent. It has a role as a metabolite and an antineoplastic agent. It is an organoiodine compound, a calicheamicin and an enediyne antibiotic.
70697750	1.4257977 8.153597 -1.8809177 -5.542308 -9.512262 -14.912001 -8.205443 0.122435816 5.855784 9.741638 8.539359 -2.9271004 -1.5110525 8.629943 5.9182057 -3.0176108 14.321551 -2.3588877 -19.98447 4.624956 -0.3084709 -17.623632 -8.045844 -0.8954287 -6.743134 -4.351856 0.3722064 16.07169 -0.029643074 -12.459043 0.5891093 -6.346227 -2.3760605 7.7231994 12.582415 0.7623875 -0.57270277 11.4470215 -0.93568546 -1.6587592 -5.721739 13.005492 10.45591 -12.052149 -3.438703 -7.9543624 0.44189298 1.3748001 -1.2270808 10.592364 14.439287 -7.8420343 8.116652 2.8498063 6.3760586 5.5366206 -7.956571 1.9726189 -6.383046 -0.15838426 8.496199 -5.1173253 -3.624268 16.891861 -9.007602 2.4349053 7.340307 3.7518837 4.057507 -0.77672946 -5.1937685 6.4568434 -14.756937 2.7269547 1.7020538 -2.7726505 -12.213414 12.227296 4.4849567 12.9986105 -6.365261 -2.341731 -0.39394486 9.833063 -0.15581971 -8.766604 5.114516 -5.0740504 15.3376255 -3.7056777 0.7737442 -1.8015379 -1.7394809 4.8006854 -4.622816 3.4768407 6.0741777 3.5811226 -6.819421 -7.9911866 3.410139 -11.150618 -12.074314 -2.9114428 7.18362 5.122671 -1.4051874 -16.273647 -3.3292556 8.792536 -4.654476 0.23189163 -3.4767027 -3.9994504 15.981957 -7.0154333 2.9922204 4.7916765 6.938546 10.299868 1.2105798 0.38636616 -3.1696374 -2.2786188 12.058741 -20.141487 16.501825 7.8006477 -2.1238346 11.964537 6.8262815 4.3959303 -16.633682 12.397796 18.961254 7.7934213 0.055038005 0.1757037 13.726164 15.311505 -4.2106457 -2.9400582 -6.0713215 2.3147178 12.795433 -16.512547 -7.063738 7.2861247 -10.548603 -1.8006595 2.0866306 -1.6154726 -18.439838 4.925338 4.3256097 0.25152922 10.07817 6.2912974 12.935763 -10.788164 -13.335039 2.469497 -4.474156 -6.6795397 -2.8993433 -2.0591545 23.150663 11.96736 -21.028698 -3.0190117 6.4834714 13.6040325 5.015141 6.2297635 -4.459092 -6.420841 7.136864 12.944338 -6.5871186 -2.0631268 -0.28179887 1.5144924 -16.046034 -1.1832567 2.2535005 -2.0442145 -15.549559 7.889926 0.98577553 1.6327236 11.923441 5.281335 2.098956 -1.8867443 5.92345 -3.4654295 15.980703 0.8716554 1.3064692 6.175046 -2.2829611 -5.822134 3.4256463 15.207356 3.5260904 2.019915 10.20832 0.23891741 8.979032 9.111235 -0.33078927 0.14331335 -2.1891694 -11.046047 3.4686613 4.379662 -2.893064 0.58006334 5.2554317 1.7535036 3.275065 -4.8637614 -8.723592 3.3909283 -8.846965 -4.4534874 -1.4459686 4.334508 4.0587926 5.2944226 7.595458 9.627564 1.6327544 -4.450583 -1.6306984 4.179357 3.8119245 -2.1830587 -10.78101 -10.467585 -2.7543616 3.8171346 -7.3241405 2.3765733 -4.142972 -7.808366 -0.036674347 2.8036666 -8.719846 -7.05277 4.6927285 4.584674 -4.7746115 0.13998206 -0.07660574 6.3047137 2.2584572 -5.32699 3.2231536 0.5873058 -7.7085004 -3.0056398 -5.1627054 -2.6657193 -6.856973 -3.3333087 -2.2683625 1.8069154 4.357861 -2.9892697 3.1990278 -6.961838 0.24755305 13.919862 10.913657 -2.205789 -2.155828 3.5806608 -1.776818 -0.757975 -16.04221 -4.4028897 -4.4907765 7.7813725 2.1279163 -5.9888644 -2.885223 -2.062343 10.129165 4.5947976 8.739029 -2.2081704 19.698185 -0.113786146 -2.3486965 -18.913877 3.861936 -3.842721 3.9951382 10.945522	Euphorbia diterpenoid 3 is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an acetate ester, a benzoate ester, a tetracyclic diterpenoid, a cyclic ether, a cyclic ketone and a tertiary alpha-hydroxy ketone.
91849812	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	Alpha-D-Galp-(1->3)-beta-D-GlcpNAc is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-galactopyranoside. It is an amino disaccharide, a member of acetamides and an alpha-D-galactoside. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-galactose.
122391347	3.3097422 7.5315905 1.2564712 -4.2730827 -1.7541324 -6.6479454 -5.0943036 1.4796138 -8.197309 8.011442 11.411095 -6.7399716 3.1992564 2.2573802 2.657606 -4.4907317 5.1473475 5.3189692 -13.146133 3.5105777 -0.97975874 -2.9319234 -1.4119235 -8.931384 -5.8416295 6.5673738 1.722437 11.880392 -3.5232496 -6.463958 0.24822241 -5.657432 -2.802 5.6074786 14.400027 6.3897076 -1.381521 10.328171 -0.28423658 4.7485595 0.058936745 -7.250485 -1.469602 -1.3081317 -8.618716 2.2556682 -0.32971013 2.4738414 -2.6288953 6.6070304 8.378244 4.2055054 7.9525213 6.220064 4.5413327 -5.510681 -2.338183 1.0107545 0.056708105 -4.0385537 0.6255058 -9.782282 -1.4036069 12.384371 2.0615683 0.186308 2.7002573 0.794536 5.020846 -10.673571 3.5680997 -1.7775699 -4.2426987 2.0104215 0.15503696 2.2848747 -4.483399 9.317973 2.9003353 1.7975783 -4.147995 0.07001889 2.601241 10.131083 2.4994233 -0.451025 -0.36580795 -0.26671222 9.512696 -9.319635 2.4067895 4.3482933 8.353348 -2.518663 -2.7686493 -1.6744893 -0.10428059 1.2814864 2.1790004 2.4040086 4.207421 0.63663477 -6.6965036 -0.36601076 -6.1442947 6.5072393 -0.19854765 0.3336706 4.2905707 7.630465 -4.810723 2.292266 -10.286467 -5.4648423 0.3450338 1.1460915 -7.0983925 7.302093 7.472283 9.87084 13.671411 1.3349663 1.4473329 0.25619188 10.042132 -20.419725 10.805444 13.058058 -6.213951 10.911167 9.872885 -7.2775497 -5.390181 4.2575502 10.292932 -3.132904 5.4487047 0.9840306 12.649695 5.761334 -3.143658 -0.30547705 3.5158553 5.8346186 10.843105 -14.2310505 -4.5405135 11.520297 -9.414132 -1.1398057 0.43285507 -1.8524708 -11.753376 1.954169 -2.904754 2.5771499 2.3847723 9.200154 15.7357855 -4.2863884 -13.105869 5.237961 -2.697077 -5.5031424 9.214836 0.45189938 5.8749347 11.488968 -4.8311815 5.12515 1.102852 7.3466907 0.80779445 3.113062 -1.032871 1.9456717 12.792721 4.158063 -6.3910418 -3.7560565 -0.62619805 3.3510478 -5.6065702 0.09529299 7.7286315 2.0475519 -3.4082391 -2.7456656 4.5058513 6.362898 2.4049969 9.851531 0.47758228 -0.50383735 2.28854 6.6808953 5.923606 4.232619 6.2389736 3.225191 -0.7645328 1.3387418 2.777189 2.2730682 4.5267825 -5.945377 0.8161697 -5.5359044 1.4754846 -2.0920308 -2.7548485 2.2341528 6.3249135 -10.668439 3.6931245 -2.4037738 0.79093075 -6.854418 6.1965446 -5.115725 -4.0802064 8.598238 -6.423867 5.0825086 -15.978092 3.5659423 -9.643974 -1.4147213 -4.874409 5.7188253 5.2390447 0.9645071 -1.0058258 -4.785926 2.0827248 0.7598598 11.972568 -2.8440342 -9.739021 -6.749245 -2.9694867 -2.5100539 0.6346866 -2.3470054 0.47891372 4.1307406 -1.3464943 -1.2586527 -4.851442 10.640566 9.93679 2.0195737 -2.8019426 2.490793 5.570821 -3.472679 9.84704 -4.463336 -10.66591 -6.003177 3.0913465 -5.9417667 -3.6837685 -3.7974854 1.8884122 0.9499204 7.4790163 -4.3710227 9.217858 -2.7839615 -6.174258 -1.7233149 1.1274097 1.9054705 -0.10378612 13.992429 -1.0666598 0.34983182 7.7404747 -4.810065 -6.9310365 5.911577 -1.9176826 1.5334839 7.2569265 5.8628902 -0.34080726 -4.871886 9.068444 7.665883 4.7767353 0.061961755 7.0560327 -0.8579012 4.723475 -3.1484714 3.2200725 0.6038084 1.8395078 2.9246135	(7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoic acid is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 16,17-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoate.
132999	-3.0925202 5.3369703 -3.1356153 -0.17232564 -2.3138237 -5.998179 -10.128848 -1.2902207 -2.4172647 4.3614388 10.849983 -12.2545595 0.5200321 19.425013 6.8673897 0.16556203 8.588863 2.2615008 -13.027694 10.491695 -4.184626 -0.74793524 -2.1072598 -9.878169 -2.1273973 3.4846714 -3.87297 16.800406 -2.5124733 -3.633428 5.4709277 -2.0337684 3.9204435 9.903571 3.2147257 3.5799112 -1.7187117 7.436134 -1.3387754 -3.442531 -2.4603279 1.3769048 0.58105123 -8.740363 4.476872 -9.688989 7.877668 -10.705664 3.9218314 3.8614478 6.440152 -6.4127436 5.8879576 4.598502 -0.41761157 3.0039086 -3.2757316 -3.4969907 -4.809949 -3.8823035 -6.814104 -1.8819693 -6.599499 10.415178 2.2915063 -6.0590463 0.5895202 -0.3533324 0.08867647 3.508806 1.7791847 0.02596736 -0.4802754 1.6714381 0.10913974 -4.3336926 -7.5539966 14.6879425 13.656722 10.873549 -2.218695 -5.318526 -1.6844862 4.2087364 4.1615868 -4.1305943 -2.013779 -5.4848914 18.995224 -8.054038 -2.714257 -2.0826106 -0.7434856 -1.9095998 0.4851184 4.993201 -0.9555082 0.14841561 1.3845147 1.4545045 -0.12807977 -11.740832 -9.226229 -1.6512091 1.8684101 6.5502133 0.0024437532 -11.653236 0.85796475 7.6705465 -6.050577 -1.8782309 -6.2858396 -3.540942 10.978191 -3.8736181 0.91809773 2.6053982 2.866301 6.7972126 6.8765383 2.1029375 -4.461854 1.5319512 11.356731 -16.311111 12.693088 7.6378827 -5.1011143 8.070201 7.468161 -1.5367174 -14.166144 3.4310975 13.88981 6.4361095 3.0390544 2.272935 5.5150266 9.133819 -9.633163 -1.1835477 -2.1049206 3.3661134 6.8531528 -8.7077465 -5.3496056 3.2184892 -6.8894215 5.0822163 6.488094 -4.6236663 -14.908676 3.5225313 -3.8521776 3.1048477 7.7452 -0.67331296 5.698289 -7.706749 -9.377062 0.3339047 -9.696329 -4.0621095 7.9932666 -6.4096527 10.556818 10.35657 -3.7618833 -1.3298303 1.8099635 1.989117 5.664134 -1.796431 3.6600769 -3.7319784 2.710825 8.185055 -10.320531 1.1171465 6.2754087 1.6624657 -7.575679 -3.420807 7.5555143 -4.2557917 -6.20052 5.891853 -0.23348844 5.2744412 3.5955257 -1.6166058 3.6586418 -0.2121737 -4.94968 0.6818158 2.2966437 -4.058101 2.389953 1.5543039 7.7734504 -5.773762 5.4449253 2.903565 3.6326358 1.4472548 -2.4760554 -0.88065225 1.4694422 4.647246 -3.1648655 5.734416 3.7717886 -3.3443727 7.3356614 1.2527887 -0.8107932 3.4404314 -1.6769595 -0.51807916 8.0295725 -10.227221 -6.738784 -0.16223845 -9.618301 -6.545731 6.9979277 -4.4101987 -1.3516291 -4.765255 4.7464123 9.409504 1.1393874 -4.8567524 -0.25906497 5.4229693 -1.354465 2.0204353 -1.6527681 -1.2260447 -1.0824364 -9.214216 -5.224213 -0.9526007 -2.2580743 -1.8995758 7.12513 0.9636011 -4.092926 0.53406787 2.8505316 6.2609367 9.932436 1.8179041 -4.823198 -2.352985 4.267654 -9.229906 0.55259776 -6.882861 -1.9544084 -5.284943 -6.207637 4.1582003 -9.16509 -0.9422797 -2.8553584 -0.47509864 2.6083903 6.067905 -0.07940704 -6.5873413 1.6913097 11.926159 13.388372 -6.7430573 1.758794 3.8817935 0.34645587 -6.080557 -17.609642 -9.188726 -12.621114 5.6980834 8.952482 -6.224712 5.5982084 -0.8712489 8.450777 0.70952535 0.81990933 0.9619414 13.485287 -4.927227 4.3760595 -8.576574 1.1467583 -2.4337757 4.0903435 9.573512	Ivabradine is a member of the class of benzazepines that is 7,8-dimethoxy-1,3,4,5-tetrahydro-3-benzazepin-2-one in which the amide hydrogen is replaced by a [{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]propyl} group. Used (as its hydrochloride salt) to treat patients with angina who have intolerance to beta blockers and/or heart failure. It has a role as a cardiotonic drug. It is a benzazepine, a tertiary amino compound, a carbobicyclic compound and an aromatic ether. It is a conjugate base of an ivabradine(1+).
44559918	-0.81670505 2.8013346 -2.0452812 -3.9817438 -3.5931594 -7.7163057 -7.017643 5.457703 -2.5198658 4.039844 7.8827877 -9.067335 0.8316423 11.503693 6.075562 -4.170381 9.963946 -0.1213866 -14.989274 4.0378385 -7.295598 -6.5546255 1.4268315 -8.358294 -0.6105237 -2.381751 0.2645173 13.33771 -5.343974 -5.294392 -1.7059492 -2.703561 4.044741 6.889348 3.018687 7.215555 3.3244927 3.081025 0.19326238 1.3676561 -1.0487276 0.8606411 0.124590695 -9.72168 -0.24920473 -2.5667336 10.687527 -4.6983967 2.0960217 8.3978195 8.641578 0.44865686 5.865069 5.952898 -2.1248329 3.2173712 -5.6893654 -6.7708783 -4.810003 -2.983418 -0.81396574 -6.154115 0.2780141 5.774421 -0.22955549 1.5751199 3.1252089 3.7078402 0.254344 5.577959 1.007487 0.47962058 -4.6823773 1.3105917 -3.1554863 -2.6821165 -7.2727265 12.227731 9.410323 9.584228 0.28615078 -2.692565 2.251384 3.0261366 0.60242486 -2.7708993 1.2091918 -3.0620847 12.9358 -3.3223977 -2.1347508 -7.86555 -1.0591795 0.2778579 2.2167563 3.873964 1.4547279 3.4208815 -4.7716904 1.0488349 -2.3173528 -6.5092645 -5.745005 -2.3349583 3.508004 1.7818029 -1.298811 -1.8549017 3.6534436 0.806633 -6.6011987 -4.2785783 -7.031158 -2.3507483 6.2928867 -4.067306 0.5944015 0.61354595 4.27686 10.87443 4.944198 -0.013848696 -5.4274316 -3.0277433 8.232389 -9.100286 7.990595 8.21766 -3.3625152 3.912936 7.8854327 0.14669767 -11.580763 4.4632416 11.076623 4.7992454 -4.1708484 -4.1516457 4.397934 9.359063 -6.529788 -3.6227903 -3.085713 8.22926 13.182301 -11.081506 -2.0726695 1.5664657 -9.02222 -0.2829929 8.264477 -6.4729614 -19.099386 5.7388806 -3.3321173 -0.41112152 4.266958 2.801583 1.8103489 -9.946002 -2.4154403 1.8977675 -3.4780073 -7.69284 7.479197 -2.617092 13.670359 7.9725614 -5.3399587 -5.8387647 -0.09447912 6.3713484 6.694859 -0.9210496 1.2331332 -3.9586887 7.9498634 3.8353238 -6.7691545 -0.1190635 8.9674425 -3.2875502 -8.819449 -1.5139507 4.194817 -0.66662997 -9.477782 6.7318 0.23135278 2.819396 6.6290765 -0.10466164 -0.4338389 -1.2274998 -4.3514485 -2.4696631 4.8853827 -2.448988 -2.4111438 -0.66690403 0.90486056 -9.699999 2.3097448 4.59669 -4.0325046 0.906225 0.44823086 -3.4482057 7.835703 2.5235264 -1.1583519 7.9726024 0.695038 1.2024581 4.884916 3.1985512 -2.3006554 6.0755854 -1.2965279 -2.4655263 1.4634973 -9.222863 -7.2287793 -3.3952606 -10.535899 -0.39313835 8.38639 -2.430099 3.2012665 -4.8022904 6.4342446 11.920495 4.2338047 -2.1426053 -2.5559373 -0.73219234 -1.0196476 0.6493207 0.1072868 -4.6149173 0.64694977 -5.662499 -5.089991 -0.48329487 2.3073497 -0.72108614 5.0693154 -0.49562752 -7.444546 1.5632973 3.3377872 8.785973 7.454989 -0.6328707 -6.370227 -2.1395438 4.49657 -5.1191754 2.2019148 -7.880473 0.73654526 -3.0655928 -6.864893 4.8435388 -7.2533345 0.87565655 -1.3525612 0.84397995 3.233702 6.3129787 6.5066 -6.7271423 0.6110662 12.469587 13.503466 -4.517234 3.6211581 7.74793 1.7612226 -2.538475 -14.0416 -6.036934 -8.16206 9.952798 6.964168 -4.5087996 2.3505921 -1.7761568 9.903167 3.0310407 4.7068067 2.8001254 10.69512 -6.411837 0.8833139 -8.6842 1.5397781 2.150756 1.4627074 4.708214	Ochrocarpin A is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol.
9922008	1.1045659 2.979648 -0.019294709 -4.0635524 2.1434753 -5.2053733 -5.6689095 3.351371 -4.7583885 2.9556363 7.966149 -8.124097 1.9824135 3.4973197 2.25959 -2.3448129 1.0962318 4.1501646 -8.82847 1.989739 -2.8152554 -3.7949004 -1.1763389 -8.584794 -1.650649 3.1038857 -0.9502177 9.521069 -2.8562202 -3.9228168 2.6828551 -4.3951464 1.601881 3.6413693 5.070117 4.6640162 -1.3202088 8.311313 -1.4357184 1.0487845 -2.5040202 -3.81346 0.7341801 -2.607914 -2.6168556 -2.214027 3.016616 -1.5625052 -0.038414866 3.8537831 6.4593725 1.1221195 5.100112 4.2877836 0.79044735 -3.6038353 -3.3190362 -1.4926537 -0.37736505 -1.8394346 -0.6474754 -6.2710032 -2.0372388 8.738239 4.0093656 0.43854222 0.31589058 -1.1000463 1.9376923 -2.4257004 0.7234463 -3.4456666 -1.5913628 2.9197235 -1.1567904 -0.18709199 -3.84369 9.514087 5.0514927 2.0901558 -1.9801646 -1.2698196 2.183436 4.472256 0.4659619 -1.3677008 1.3327551 -2.6692255 11.434082 -5.691001 0.7044476 0.68574727 3.189106 -2.5838299 -1.1210498 -0.77208966 0.6773721 0.2531256 0.49348682 3.7929225 2.8595276 -1.2678707 -5.4842787 -1.9099953 -1.9757141 5.623765 1.3217643 -1.6655467 4.2918153 5.1367793 -3.3662837 2.5011797 -5.9246182 -2.2903156 4.329672 -2.0487564 -1.6509142 3.3702345 5.471955 7.8969994 7.7127404 1.6472864 -2.6834593 0.41241115 6.664232 -12.884182 5.596015 9.336504 -1.035006 4.336108 6.0100164 -3.3334901 -5.683062 1.7112036 7.1363626 1.7631763 2.6599216 -1.4437667 6.772911 3.4234624 -3.0863056 1.6405181 0.9482116 3.7557013 7.45344 -10.4761715 -3.1655555 4.9058013 -7.8845997 -0.3129421 2.7848125 -1.8027138 -8.524951 2.7155564 -2.943586 2.000384 3.4546447 3.425529 7.5709205 -3.7130191 -6.165006 1.4787883 -2.4687605 -5.4198656 8.183692 0.5884857 5.49742 7.2685866 -2.898464 0.933506 1.8835781 6.280436 1.8508393 0.42878118 -1.7023324 -0.004452884 8.144539 2.4531274 -7.88938 -3.713391 1.139751 1.0412059 -6.504664 -1.4928735 5.0652065 2.693329 -3.4903479 0.041089706 2.6154323 4.7868676 3.4644985 4.333376 -1.4234258 0.5684639 -1.092372 0.7013533 4.59653 2.7209637 3.3722432 1.6470804 -0.96791255 -2.6958861 2.1174133 2.6121845 2.0209446 -4.023128 0.015853845 -2.365557 2.0898464 0.39790583 -2.6269708 1.6715317 5.319946 -7.2765174 3.2398527 0.33020085 -2.058745 -1.4678816 1.2049055 -3.1877272 0.7911881 -0.0052168965 -7.3276978 -0.024947375 -10.734672 0.72149086 -0.7545514 -2.0458186 -1.9318559 2.12813 2.2858596 3.8566685 1.065718 -2.8509336 -0.42459428 0.18160117 3.0294785 1.3114493 -4.157258 -1.5859388 -1.2371881 -5.788356 -1.2979937 -0.2865316 1.5878057 1.4648596 2.636623 -0.2982906 -5.9799013 4.488236 4.489383 3.2042098 2.045208 2.1603882 -1.4264894 -2.2792976 5.710539 -5.0512967 -5.1694875 -6.7825546 0.4183328 -5.644966 -3.6578586 -0.9665197 -1.7273418 0.396732 -0.7132118 -3.1363573 4.591212 1.4928539 -2.2592452 -5.271853 0.8580217 4.4092407 3.5105374 3.0999715 -0.46882278 2.1523638 3.684284 -2.7613769 -8.855648 -1.7320092 -4.380592 4.0855193 6.221189 0.70460165 2.1106198 -1.9243509 6.2384677 4.423781 3.5225828 2.4772842 5.469882 -0.81192124 4.0211434 -5.816198 3.197313 -1.150069 1.8404368 5.472333	Pipataline is a member of the class of benzodioxoles that is 1,3-benzodioxole in which the hydrogen at position 5 has been replaced by a dodec-1-en-1-yl group. It has a role as a plant metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of benzodioxoles and an olefinic compound.
3345	2.1409986 7.248216 -1.390716 -4.8078175 1.3056893 -4.8890843 -8.65414 4.4638906 -9.841324 5.5779905 5.450051 -5.6153083 -0.17458329 6.0717034 2.0027885 -3.3685904 4.6132154 1.7220156 -5.7309055 5.306801 -6.6566553 0.55249524 -3.8758829 -8.083038 0.20699286 0.4128736 -0.4246995 8.838261 -2.2876694 -7.024269 -1.8253279 -0.1586264 -1.4839711 3.8469071 1.3024492 2.8889902 3.3810444 5.452913 -1.9211577 0.6093814 -6.4065475 0.30451357 6.896617 -1.5486604 -4.8846073 -0.83580196 6.784095 -5.259418 -2.1603181 1.7725127 7.3667617 0.50337696 2.7089632 0.8577782 -4.2935333 -0.53104466 -1.181749 -4.770619 -6.1879582 0.35091096 1.516039 -2.1443064 0.30025506 6.5636425 -1.0634463 4.362134 -3.1679094 -2.9042315 0.19812196 1.97639 -2.2601826 2.3303092 -3.662439 1.4065857 -0.96082646 -2.3309982 0.18585163 8.079325 5.347401 6.726498 -0.059158236 -3.8580642 1.8265954 2.9727402 -0.08652753 -4.656611 5.09843 -1.9025489 9.894078 -2.2410216 0.96850044 -4.290912 -2.2673268 1.1188238 -1.8839282 3.3996234 -4.4456935 -1.0965009 -5.5466666 0.439883 -3.3295453 -4.3181624 -5.7293158 -2.5521507 1.7234355 2.941183 -0.06173116 -5.9122252 -0.947559 4.6357675 -3.468847 -4.032256 -6.061177 -2.5187974 6.832897 -5.067094 3.7363372 4.1073213 0.42542446 6.7912235 0.93284583 -0.33961603 -5.306667 0.16728574 8.705337 -9.813323 6.1097093 7.8312488 3.3179018 3.199458 9.316013 -0.8759832 -11.440233 5.9074078 6.4537487 2.8526864 -0.95153975 -4.056799 1.9440453 2.8720026 -4.417146 1.6603806 1.4818301 3.2804556 9.013879 -5.5545874 -2.0528615 4.074448 -5.618135 3.3759017 8.224536 -7.006308 -8.805654 1.3232145 -2.3956788 -1.7423611 2.683158 0.3206132 4.6592317 -7.1076126 -4.3335485 -1.9361471 -8.558195 -3.768277 1.1961914 -3.7675405 12.725407 4.490379 -3.0586991 -1.556244 -0.58762586 -1.6860085 6.9670825 1.0844984 3.3249288 -4.297748 4.7042828 2.0277147 -10.677244 -1.8139555 9.688065 2.3763711 -6.08539 0.898525 5.467184 1.6302822 -5.599677 4.544406 -3.0665114 1.3808388 9.237961 -0.8153301 0.8764788 -3.7927728 -4.702991 -2.3516812 3.1491022 2.176311 -0.0113443695 2.1271603 1.7544734 -9.405495 0.9820365 2.7285771 2.8371105 2.244171 3.5574293 -1.3586719 3.7055643 5.883326 -0.38005835 5.7613792 3.380316 0.56971943 6.7008147 0.28830588 -3.406905 -1.2814016 -2.2482505 -2.5413115 3.7959745 -7.9073153 -6.693701 -3.9843233 -8.078041 -0.053517863 4.279228 -1.8171103 -0.5522089 -1.3204811 1.6106879 4.867918 2.3634984 -1.6525204 -0.32180965 2.521068 -1.8782501 0.53804386 1.1468904 -1.7358851 -0.43263 -5.476806 -4.962812 0.79311734 -4.126695 -3.9838486 3.3112814 1.0337807 -7.3787246 2.6144247 5.2001753 6.0845866 5.609498 -0.94192857 -4.4173317 1.4259349 5.5945406 -4.5610266 -0.4020349 -7.6572375 -1.4476662 -1.4300921 -6.198185 2.6765926 -5.046788 -1.6759028 -3.0293212 -0.8256669 3.0812066 6.3280287 -0.97731155 -2.2407703 1.2474862 6.6986265 11.389332 -5.699637 -1.5054569 2.06488 -2.314984 -3.303498 -9.174993 -7.439479 -4.734545 4.8962536 3.0801926 -1.9248184 5.9691358 -3.0889554 4.3737855 -0.43562517 2.1491237 0.17501922 8.66395 -2.796635 2.4590352 -7.1251907 2.3564138 0.40784025 0.6958244 5.8536468	Fentanyl is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant, an intravenous anaesthetic, an adjuvant and an anaesthetic. It is a member of piperidines, an anilide and a monocarboxylic acid amide.
13962977	-2.807503 2.0029438 0.27830052 -2.285781 -2.5317197 -6.112461 -4.77031 -1.7230155 1.1008646 1.6954889 6.5739613 -4.811062 0.9790495 7.4451985 3.9058561 -0.66614944 2.9084764 -0.7095696 -8.705505 3.997158 0.4417876 -3.0904593 0.47800267 -4.405174 -2.8911633 -2.3898044 -0.66555274 8.511935 -1.2933018 -2.3629086 2.4677858 -2.513785 1.6826943 3.3388758 1.7004477 3.1973433 -0.3966732 3.0202556 2.418899 -1.3163338 -0.040047497 5.9607687 -1.1155283 -6.4634466 1.880521 -5.699257 3.6514175 -3.2081213 2.846222 4.468547 5.614714 -3.081864 2.8926208 3.83106 2.4538703 0.26844728 -1.6304291 -2.274821 -3.1017141 -2.1724553 -3.3299186 -1.6841297 -2.4511535 5.437787 -1.1292111 -0.85210717 2.5879264 -1.6983472 2.4107168 2.8656933 1.787526 1.60518 -3.579453 2.107171 -2.6664858 -1.4664617 -8.010563 6.983789 4.6443224 5.2199526 -3.193287 -3.1457632 -1.0416933 0.9233558 2.8468912 -1.6154823 -1.6951897 -1.6249998 9.101446 -2.090402 -3.5326355 -1.6478965 1.5161433 1.5266441 1.5998515 0.8500751 4.757818 -0.007245101 0.8262763 -1.5588365 2.3186085 -5.318958 -4.163481 -2.8669667 -1.261079 2.403958 -0.27626067 -7.343666 1.659897 3.9123294 -2.0458653 -2.0954738 -5.876139 -0.86038244 4.851837 -1.5539895 1.3669178 2.2988849 1.2497051 2.7657285 2.8680058 0.09259081 -0.25984344 -0.7083581 4.292672 -9.045232 6.6758738 5.248018 -2.4973228 3.8089652 3.5578647 1.015702 -7.9691076 4.273913 7.039079 3.951144 -0.42759427 1.1364017 6.790371 5.80621 -4.5431843 -1.4464194 -4.540792 1.7376757 7.1581388 -10.635378 -1.2921115 1.5548725 -4.085036 2.2198806 3.0713556 -0.5536886 -9.184999 2.0821593 -0.06095396 3.4625506 5.019894 1.8779445 5.5274386 -5.378346 -8.220205 0.9207596 -2.0119934 -3.8937154 5.018222 -3.245973 7.718192 6.786852 -5.732795 0.49870706 4.228852 4.506935 3.4727364 1.9376407 1.0994542 -2.7036867 5.2890825 6.105496 -4.7878485 -2.2436073 2.634231 0.16726452 -5.449376 -1.4465477 2.2816014 -1.5031072 -5.1627502 3.9667664 -0.071040705 1.739982 2.1526427 0.8758384 3.1283941 -0.80400383 -0.03070651 -0.81656796 3.300818 -0.96802974 0.8528299 0.26982534 -0.94988114 -2.2073884 1.502953 4.0758877 -0.5990779 -0.42195666 -0.40878606 1.3768524 2.7278686 3.566325 -2.525652 1.3402253 0.5580506 -2.743119 2.6654432 2.4119062 -2.0255008 2.8085475 2.4635735 1.5438468 2.631396 -2.1868885 -5.5557303 1.9082553 -5.531563 -0.32549092 4.637351 0.79605985 -0.99457514 -1.1099321 2.9064982 7.306013 -1.4027085 -3.9262054 -0.22266096 2.8739524 0.6033597 -0.5272348 -2.5707414 -0.7483969 0.6414853 0.63012344 -0.21545944 -1.0695584 0.79792964 -1.7229993 3.0817146 0.87232846 -1.9884747 -0.0060085803 -0.5106866 2.761157 3.0743809 -0.7878099 -2.6397147 -1.1389508 -0.04516624 -3.3934996 1.4571583 -2.323047 -0.378132 -4.0144987 -2.689329 0.6612387 -3.6459482 1.1918586 -3.3163855 1.731756 0.3865168 1.3259748 0.39176178 -3.655747 2.0457036 6.9638615 6.574497 -2.1984673 1.1895299 1.2279537 2.5453744 0.2439971 -8.017729 -2.779076 -5.607267 3.5604675 4.9429235 -2.2687988 5.0648575 -0.72306263 4.2474737 0.30338386 4.1382723 1.5200124 6.5393367 -3.2834623 2.4697268 -5.0326467 -1.390043 -0.8538921 1.3420975 5.152521	Syringyl alcohol diacetate is a phenyl acetate that is the diacetate ester derivative of syringyl alcohol. It is a dimethoxybenzene and a member of phenyl acetates. It derives from a syringyl alcohol.
5281897	-0.08131738 7.5674663 -2.9749672 -1.0291129 -4.2497025 -10.625256 -9.173057 -3.421962 2.5025342 7.769785 4.401081 -3.4910944 -4.2808485 15.94199 5.6317306 0.64488083 10.002912 -2.7171786 -18.54678 10.898779 -6.0976124 -11.9550295 -8.9588175 -0.91313666 -8.994562 1.2198647 -1.3691909 14.592958 1.063802 -7.045435 3.7491362 -2.5774202 0.9902643 9.145549 14.244198 -0.59214246 -0.8381462 7.1886306 -4.0736895 -2.9283307 -7.788631 11.097423 6.7200856 -4.929615 0.4302977 -11.668155 4.848975 -4.535024 -0.08784553 10.908787 10.372134 -5.8773746 8.111706 -2.2370214 5.367799 5.45396 -5.9501114 3.4992342 -7.6888037 -0.37783512 6.570122 -5.995658 -3.2205045 14.584598 -3.6229057 -1.6631866 2.7244525 9.085075 3.5381155 -4.354906 -5.7742796 4.860212 -8.991415 1.8144412 4.6757 -4.4110947 -9.785255 15.223865 2.3630404 10.399897 -7.02629 -3.2444968 2.4741175 5.180112 2.0516438 -8.969016 5.3478584 -8.910475 15.782975 -4.8601484 -1.7855617 -2.229213 0.046290956 4.03565 -3.503805 5.051765 1.1221066 3.2949328 -0.53097075 -5.9293423 3.2376153 -10.063079 -11.7019205 -1.3108958 10.875375 6.1224184 -0.30791533 -11.795098 -3.1379125 4.827385 -5.5139384 -1.2067442 -1.5769739 -2.7370465 14.832897 -8.883027 2.2644928 2.1231413 8.184406 4.5442233 3.0680735 2.0602553 -7.2294774 -1.9850885 12.258226 -19.746733 16.137272 3.5124178 -7.842761 9.957159 5.3408203 6.1508904 -15.275323 12.453867 17.98063 4.8183746 3.765546 0.6529521 7.107829 14.021301 -2.7681828 -1.3173795 -3.902473 3.034225 11.38831 -6.875794 -5.656036 9.662188 -11.500262 1.5280906 5.311867 -0.9270928 -15.956885 5.88955 -0.42685533 0.5362176 11.141538 4.044298 9.233388 -11.253528 -12.1832075 0.7965675 -7.1368403 -3.7881207 2.5061994 -3.52164 21.119999 10.130208 -13.360484 -4.939514 3.9744442 8.121733 6.554911 2.1946795 -3.096859 -4.2607284 3.9727418 8.819374 -3.9567976 1.6978774 -1.327139 2.7028444 -10.936472 -2.3119822 4.922889 -4.7506056 -5.7150517 1.2537068 1.7983396 0.5241385 6.6415 1.1293752 3.1037395 -0.31935185 0.868816 -0.708734 7.193959 -2.3475137 2.357044 5.982521 3.9552636 -5.6957755 4.472229 14.413166 5.946955 3.745057 2.5537548 -1.1018357 5.045714 8.405476 0.77780807 -0.77578056 -3.2521214 -6.8109026 -0.78742135 4.369675 -0.2452861 1.5305239 -0.31548175 -5.2196918 4.053651 -11.908583 -3.0662968 2.1191897 -5.1464243 -7.570003 -3.414367 -0.3915471 2.00922 1.074194 4.0573587 4.6515822 5.9889297 -0.38284087 -2.5180233 0.8513014 1.9472706 -0.21330395 -6.709603 -8.213779 -5.6386824 -5.4574785 -7.973629 1.6956627 -0.27937102 -3.128414 1.7959138 -1.5953127 -6.34708 -8.95954 4.8344274 5.133793 -0.14639789 4.2616696 2.5248752 8.25666 4.9008937 -9.742805 -1.3458914 1.0903883 -12.59347 0.53703624 -7.393023 0.02060987 -6.5111556 -3.6889338 -0.8523911 -1.8722755 4.727723 5.191764 2.4322827 -6.2200165 0.21342805 3.7643816 12.88839 -3.3540812 1.5900238 0.3808855 0.124735475 0.5337884 -13.036415 -6.8164954 -5.815973 11.035982 4.3879 -9.88672 -4.9773064 -4.104579 8.662087 1.9279444 -0.3408872 -5.25988 18.111124 -2.4367611 -1.6532702 -15.878496 0.7618887 -5.527122 -2.1124244 11.033345	Soraphen A is a macrolide and an agent highly effective against plant-pathogenic fungi. It was extensively researched for agricultural use until it was discovered to be a teratogen. It has a role as a bacterial metabolite, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a teratogenic agent. It is a macrolide, an ether, a cyclic hemiketal and an olefinic compound.
196	-0.345801 1.685815 -0.91056085 -2.1417713 -0.90056163 -2.930088 0.028777733 2.2467825 -1.1129594 0.9510947 0.25714502 -3.0044715 0.08444697 -0.9302839 -0.6563394 -2.2608364 1.3350413 0.40979132 -3.613936 1.4114499 -1.4706482 -2.342069 -0.65796363 -4.087578 -0.59455544 1.6198281 0.92850524 2.3910542 -2.0869105 -3.2560704 -1.3056841 -1.5699112 1.3661684 3.7233286 1.1434053 2.7300594 -0.8585288 4.4415326 0.41107002 3.8721218 -2.0468547 0.004161719 0.28574258 -0.80303156 -4.538013 0.5918397 -0.44076753 1.2205034 -0.95753545 2.2857234 1.9042387 1.1745629 1.6982355 3.4843402 1.3995568 -0.47793722 0.3076788 -0.49755877 0.49376327 -1.3536136 0.44774508 -3.46431 1.296142 3.5535884 -1.0778409 0.36011356 1.0790732 0.26481324 1.7317734 -0.24131319 1.6386019 1.8568938 -2.1027308 0.73063624 -0.9548342 -1.7437919 -1.5536562 1.0157102 0.62655896 1.1816851 -1.6794709 -2.8052459 -0.6048096 2.281463 1.1711512 -1.0135541 -0.92970157 2.2192917 2.3559835 -1.3639501 -0.31893432 2.0054562 1.3874034 1.6126802 0.23911487 0.031020477 0.6442851 -1.0710207 -0.14906368 0.33970094 1.0201 -0.052193895 -2.587194 -1.81934 -2.3914595 1.1587957 -1.3226229 -0.07647503 0.5434247 2.2762048 -1.0679113 0.89492446 -2.8187451 -0.87406456 -0.58520395 -0.60062486 0.9781056 1.9252293 0.3688328 3.1023324 1.8897595 0.86591405 -2.2460349 -0.97090244 0.50448406 -2.8178022 2.5410693 3.08388 -0.6539134 1.1392478 2.9112773 -0.91328335 -2.018583 0.8723363 2.701356 -0.16749696 0.60756665 0.90774304 6.9385386 0.62360215 -1.6702887 0.304815 0.09247127 2.861168 4.1108 -5.8048873 -2.5961423 2.967782 -2.4288144 1.3372436 1.0250884 -0.868307 -3.9855218 0.81866956 -0.5909251 1.0692536 3.808563 3.4941752 5.1875505 -0.7862252 -5.625171 0.80801195 -1.3877751 -2.1260562 1.1416689 -1.929074 4.366282 2.7700613 -2.4417431 1.7495598 1.2132041 1.8042898 1.3659801 0.7450223 -0.6219934 -0.116373286 5.3283896 2.7142236 -3.0624044 -3.1057074 1.8211801 -1.4939287 -3.1624737 1.5510131 3.2312977 1.9114888 -2.3399363 0.3535522 0.9104359 2.7065897 3.3697877 3.685998 0.4332543 -0.97748005 -1.293292 0.72777504 2.4220514 2.5456772 1.7217696 -0.7627912 -3.723832 0.057610177 1.033329 3.0100884 -0.9933858 -2.091286 1.2870998 0.6729959 1.2458062 1.4150064 0.008416325 1.2269669 0.9175729 -3.0398946 3.26456 -1.2490662 -3.7071943 -1.9389572 3.759812 -0.446993 -1.0628369 2.7973645 -3.1286457 3.3007867 -5.2360153 0.5745037 -1.0608667 2.8597972 -2.5542703 1.5538608 0.43818066 0.5033374 -2.7825193 -1.7828574 0.0017234944 0.9598644 3.5454383 0.2708906 -2.1715534 -0.34764582 -0.019240651 -0.23826492 -0.72090006 0.27537608 1.0124987 -2.0980299 0.7687114 -0.36050692 -2.1748002 0.6019608 3.756762 -0.09118159 -2.0147786 0.65655994 -0.011054888 -0.7531295 3.5566733 -1.948553 -1.6731346 -2.1565926 0.7736674 -3.5634375 -0.2663102 -0.6637865 -0.041972876 0.5000416 1.2953932 -2.234527 1.9192328 -2.2599576 -2.0856366 0.5527111 2.9878118 2.493771 0.9095299 2.8365903 -2.0289881 -1.3000398 -0.7721595 -1.3734932 -3.0230546 0.851205 1.402557 -1.5288652 2.178204 -0.41675508 0.27992395 -0.17205518 3.0125365 0.7020674 4.599223 -1.0711097 2.7066088 -0.76049495 -0.042130373 -3.2099729 1.3886237 -0.52714443 3.70662 2.5752275	Adipic acid is an alpha,omega-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane. It has a role as a food acidity regulator and a human xenobiotic metabolite. It is a conjugate acid of an adipate(1-).
146026581	5.4293127 12.591538 1.409995 -18.564373 -4.077884 -22.13419 -9.46894 6.3196206 -11.582701 4.5830956 14.462454 -15.997097 0.11377745 0.6704341 -1.6537894 -7.775448 3.1355562 2.312484 -9.719963 10.326156 -18.549768 -5.855908 -12.504478 -16.79118 -5.259394 3.181049 8.693096 15.589663 -7.332429 -10.883264 -0.45736623 -7.162483 0.7421864 11.322017 7.070438 4.92598 4.7950625 4.2048316 1.2668104 13.767125 -9.436856 -2.5110357 5.983058 -0.40046597 -13.95683 -1.5455962 7.830156 -2.0636551 -5.934502 9.060932 16.265238 4.201345 1.0450835 7.128059 4.389039 0.30748236 5.0584083 -1.6491795 -8.16963 -0.244987 0.50483143 -6.379085 5.6007724 7.7496524 -9.460006 8.100784 4.068432 2.709716 2.2188618 2.7250464 -0.43402413 12.728818 -11.984917 -2.0903583 -7.206035 -4.122046 -10.8229 5.7179203 5.5208273 16.694714 -12.169887 -12.413782 -3.9912777 11.411737 7.721639 -11.822674 3.8980598 4.7290263 15.8542185 -2.0248754 0.003303755 -4.7796645 -6.507843 9.073389 -5.9756265 7.4818797 -2.2983315 -0.6338567 -14.945665 1.2410156 2.147938 -5.1128864 -14.363315 -8.980997 4.640606 -3.5778484 -8.398553 -9.321025 -3.0591955 13.371464 -9.983483 -11.341723 -8.84768 5.17858 12.671871 -10.098863 6.7777677 7.1142993 8.769738 12.545715 5.036158 -2.118794 -10.7221575 -1.4234067 14.135124 -18.165071 20.297117 20.600813 2.7351105 3.90719 18.964533 3.5205321 -20.368767 12.991085 14.158003 0.9076858 -1.2383697 -4.637319 17.788477 2.5636888 -2.762532 -5.403467 6.7108593 15.201753 19.304527 -18.295206 -2.589119 11.24934 -11.132521 2.6170223 7.9158363 -3.3819478 -14.452163 0.9470877 -2.3527381 -2.4235632 10.48951 5.080429 9.923929 -9.380437 -17.65028 -0.31330606 -11.716586 -14.0842085 1.6801293 -18.099726 27.295156 7.7672353 -10.368511 -2.1646466 -8.801294 5.239494 9.08058 0.7540025 1.5408556 -9.275475 14.556874 15.380343 -20.423899 -17.656153 18.892761 1.0869509 -11.912159 6.7736955 11.30699 1.9282675 -8.65004 5.425874 1.4210899 12.9450445 20.019083 9.352146 5.2507796 -11.247508 -13.651396 -0.12579644 6.1843038 3.8467257 2.5105832 -1.1696846 -2.505365 -12.357662 4.0970373 11.123596 0.48643926 0.68430644 11.712082 6.2415814 9.392095 14.737486 3.522271 1.3230017 -0.18075018 0.73648536 8.919076 6.566892 -13.289877 -4.7378383 1.4727081 0.8208073 8.889444 -5.3561645 -11.711185 -3.0151496 -16.575853 -0.7513273 1.4069892 -0.08606098 -12.809556 7.6512403 -1.4494601 7.4178257 -9.010022 -5.046509 7.708807 6.0781994 4.0419984 0.9628494 1.4549736 2.0006125 6.2758985 -4.6016054 -8.344174 -2.224893 -1.3603435 -10.345147 0.007147014 2.9969757 -14.743763 5.863153 16.479525 12.432687 4.1425567 4.6021028 -8.773624 4.7258053 14.172373 -10.524414 5.3132935 -8.346882 -1.0417782 -8.45304 -6.706995 3.6689157 -5.3818936 -0.036152236 0.2837419 5.8573375 14.638628 0.5529767 -2.746866 -0.44607884 5.050855 15.51972 21.963259 -11.237049 1.1978039 2.8727112 -12.156227 -4.969299 -15.506228 -5.677149 -9.083962 7.6292915 12.153679 -4.5924416 2.7744637 -1.4490513 9.945795 -4.51569 18.90546 0.37354174 14.83616 -8.436574 -4.150527 -15.743148 0.8615076 -3.3983884 7.718769 7.7797384	Beta-casomorphin-6 (human)(1-) is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of human beta-casomorphin-6. It is the major species at pH 7.3. It is a conjugate base of a beta-casomorphin-6 (human).
70698394	5.8298583 6.007906 -3.4224055 -4.498327 -6.0978017 -8.395562 -5.5062437 0.14189611 -0.021291599 9.435821 8.216414 -10.37444 -0.5527314 10.947793 1.1938896 -0.41197252 6.909047 -2.4448996 -8.723761 6.5449214 -11.320581 -9.430063 -10.614715 -3.6429896 -9.718238 3.7279809 0.68491954 17.599754 -1.6442815 -7.3922133 0.1473226 0.120518684 -2.2613974 7.0100927 11.70342 1.767426 -2.730873 4.775294 -6.101975 4.050209 -5.3539114 -0.39029106 10.459902 -1.9169707 -3.0639567 -3.9996166 3.65406 -2.3224075 -3.260124 6.1765013 7.701351 -3.2432647 5.15338 0.33577517 3.658926 4.9378386 2.4694495 4.605805 -1.6616833 0.0826212 4.380686 -8.765988 -3.217381 9.834857 -2.8907847 0.41729197 4.250669 5.057909 3.0907989 -3.7873273 -3.9512787 3.1710324 -6.7349076 -1.6193494 3.2376385 -6.4154696 -2.8656354 9.913668 4.2119274 5.6088567 -4.200874 -2.5347848 -1.4598808 8.662184 3.5275624 -8.934988 5.0128675 -2.5301082 15.745364 -5.6638703 3.943822 -1.5708616 -3.519477 1.6636155 -4.4862947 7.74978 -1.9692017 0.9253242 -4.846652 -0.26739 0.7395594 -9.59072 -10.112943 -0.5836111 3.1582923 3.504352 -8.014003 -8.555946 -6.7324424 9.718903 -10.247549 1.0424678 2.1098862 0.29132614 6.877327 -5.102954 -0.40843707 -1.0297732 6.7918973 9.160559 5.362054 3.288258 -5.229469 -2.942718 7.069847 -12.011061 11.9379425 7.978086 -4.4090486 8.298053 8.743042 0.84976965 -10.525999 0.7977027 8.022385 2.8653293 6.5152802 5.207021 11.196843 5.552526 -7.459466 1.5078411 0.4279044 7.5452666 0.72274655 -7.1430817 -5.7651925 4.865215 -3.9166133 -0.2674393 -5.0482306 -4.2278967 -8.867266 2.4735835 4.6968546 -3.7704072 6.487955 4.435196 5.868555 -2.3355105 -6.283629 3.7448928 -7.33823 -7.4513855 -10.653525 -4.8827467 7.421921 1.8659116 -5.5582123 -1.6437205 -2.1909256 4.979938 0.49642953 2.7865434 -2.8448343 -5.824395 1.1614947 10.110751 -4.93342 -1.7989941 0.46311978 7.8205724 -8.429568 -0.5053116 6.5609384 1.1473479 -3.3390245 2.5446103 3.9415808 6.4871116 8.910764 9.694226 5.941087 -7.861015 -0.038916618 1.0081544 7.914847 1.6326704 2.0998442 2.132668 1.2474957 -0.5184817 7.386405 8.294299 4.582865 5.458608 4.675955 -0.9333163 2.7941566 6.360724 -1.5143241 -2.466074 -4.599336 -6.085771 2.8691006 2.254281 -0.62476313 -4.7104764 -0.69424665 1.4334656 5.06429 -5.9963717 -5.86174 0.9155503 -3.2101042 -6.6673636 -2.651267 0.9210434 -2.8254642 6.1475887 -0.21197006 0.22474802 3.6182494 -3.6493652 4.9220243 2.6898248 5.553802 -0.37946796 0.962348 -7.820682 -6.15529 -1.8292522 -4.127109 2.0975235 -5.5486693 -1.6648777 -0.030199133 5.2159824 -3.6724503 -4.7324715 5.2457905 1.7169752 -1.7783586 4.2458057 -2.3564432 6.8819613 6.9577413 -3.3514707 2.0323615 2.5528297 -5.673198 1.4104043 -4.996006 1.423324 -5.306326 -2.3635333 1.7887262 -2.6272967 6.0551877 -1.8154756 -2.4395998 -2.7288632 -3.1960003 9.081702 9.541595 -2.3940585 0.25149447 -1.6656166 -2.1534948 -9.636933 -11.641526 -3.9174347 -0.69225556 1.8397164 3.4712536 -6.9476852 -11.270804 -1.7325779 9.558786 3.9011679 4.4532847 0.87404525 11.903949 -2.0883718 -4.508695 -12.210286 1.6626253 -3.0136352 1.343627 5.245795	(25S)-Delta(4)-dafachronate is a steroid acid anion that is the conjugate base of (25S)-Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25S)-Delta(4)-dafachronic acid.
49791973	5.7219863 7.4032226 -2.8957825 -3.4664652 -6.0277305 -5.308058 -8.489836 1.4281354 0.89044446 7.712873 7.5982656 -6.6424103 -1.8923994 11.568594 1.9974984 -3.924793 13.099865 0.30746174 -12.299914 3.669342 -3.2070413 -14.969953 -10.190465 -0.7350092 -7.2685823 3.656513 -0.20281464 16.322445 -1.301577 -9.079561 1.5341946 -1.9654464 0.9636767 7.3126936 9.982967 1.9480821 0.25645864 5.799413 -5.840949 -0.36286336 -5.3693943 4.1182404 13.666174 -7.07645 -1.130287 -7.8629065 3.7879405 -3.829183 -2.0380678 5.8062615 9.285238 -4.2024217 8.952662 3.871009 2.0710552 9.5451 -3.116042 1.1316446 -2.581681 1.3179392 8.079286 -7.837288 -6.2088356 12.935609 -1.5218664 -3.0244706 6.3563023 6.953543 4.591104 -2.5359466 -4.5022073 0.050075524 -5.7160296 -2.2707036 4.9249353 -4.0522857 -4.599835 16.19668 6.28103 7.298477 -0.43996966 -4.912719 3.838169 6.2436 1.5805155 -3.7244318 3.2107532 -5.358808 12.840357 -7.1300764 1.4997524 -2.2153268 -2.7947202 0.021314934 -4.516536 7.0098205 0.77146196 5.775666 -2.9678981 -3.7491026 -1.002856 -16.210423 -10.429082 -2.449802 9.241104 6.586659 -3.313627 -11.505736 0.5571531 5.0142083 -7.593505 3.1449287 -2.339427 -3.974876 12.330536 -6.046391 0.11976212 -5.11151 6.3397007 10.582827 4.865952 1.4344954 -5.4900618 -4.076201 11.710806 -16.634596 11.537007 4.2721357 -2.3277936 10.871254 3.241135 1.2931033 -9.169642 4.95198 15.430432 5.1090817 4.686782 2.1934073 8.91858 11.931689 -3.435422 -2.8175979 -1.6631689 7.1866426 5.664671 -8.3942995 -4.690694 5.8997617 -8.896807 -3.2621734 -0.068480656 -1.7528248 -14.87383 2.2845874 3.2611153 -3.588229 8.353559 3.7821276 6.1428213 -9.817853 -6.8982005 4.0060024 -4.8326726 -7.9145336 -4.9249024 0.11457697 14.403748 6.584583 -8.676422 -5.8973866 0.902744 6.0430975 4.074706 -0.1595981 -4.7456827 -4.4319763 0.9487175 8.812935 -1.0153728 4.9579263 -1.5493302 3.0423298 -13.454967 -2.341545 2.7998261 0.439325 -6.1654963 4.6230617 3.8684042 1.6523815 6.4011025 3.3338656 2.796019 -1.9326105 0.12040955 -0.8666314 11.258711 -0.72366005 1.0643655 2.099668 -1.6971335 -4.347821 4.1484604 13.673127 2.0731199 3.3164468 5.114862 -2.0541823 4.0549474 5.969022 2.0050092 1.0731677 -1.6882522 -10.832214 4.508125 1.8047315 0.7162692 -3.0448325 -1.1901647 2.2649114 6.2665052 -12.019401 -6.736533 0.89152956 -4.590797 -9.172202 4.2208643 -1.2730265 0.7397518 1.0394053 2.9754586 3.238009 7.5273685 -2.6652958 0.56347054 0.618583 2.7731164 1.8335238 -1.9991268 -10.479748 -1.3205402 -4.4756246 -13.443645 2.3236272 -2.288441 -5.6447186 1.0256284 5.1077914 -5.8648987 -6.2360587 6.614388 5.3377013 -3.7031443 0.8868141 -1.3748918 7.1748624 7.839787 -5.604436 -1.194044 -4.666194 -6.1245084 -2.4227343 -2.853168 4.5671 -8.341141 -2.9120076 -2.1568048 -1.9096543 4.2465925 2.312478 -0.5117737 -2.8937554 0.56669426 10.868335 10.2532835 -2.4001446 0.5207381 5.094849 -4.108379 -3.513081 -17.759201 -5.155951 -3.4203022 6.604651 4.144307 -9.0320635 -9.329956 -0.9347434 16.297178 2.8766613 6.203562 -0.91654277 18.103662 2.3253717 -3.6069105 -16.43891 4.7318907 -4.4975057 2.000997 11.483554	Deoxylimonoate is the conjugate base of deoxylimonoic acid; major species at pH 7.3. It is a conjugate base of a deoxylimonoic acid.
54740357	-1.7022479 3.0811021 -1.7732046 -1.8131216 -2.024273 -5.558235 -3.4497445 2.551461 0.27365124 1.2875253 3.8156867 -5.476695 -0.6184137 4.548941 2.193214 -1.0233657 2.0194566 -0.5596034 -5.965736 2.2047987 -3.1895194 -4.5124226 0.3987238 -3.74247 -0.30810368 0.014203396 -0.832944 2.9802332 -2.0268507 -3.9195347 -1.5699146 -1.6977354 3.0148458 2.8567789 0.24488544 4.6047745 -0.46050918 1.769751 0.5633582 1.9669942 -1.5230972 0.8227829 -1.1917708 -4.135614 1.5108582 0.84898305 4.0705924 -1.5016712 -0.9816727 2.0877204 4.3865867 -0.7955657 1.5280141 3.8034194 0.49151063 -0.2328966 -3.7232728 -3.5953825 -1.396294 0.3263708 -0.68999785 -1.5571412 -1.8700141 -1.64961 -1.3205154 1.1366568 2.7771094 2.586841 -1.0348636 1.8136652 3.214755 -0.18908486 -0.85029936 -1.0586505 -2.8186448 -2.968141 -3.7294436 3.234098 5.1819086 4.123376 1.0701718 -4.8066926 0.041483402 0.045171246 0.96845675 -0.99859023 -1.3711396 1.317109 3.7761362 -1.8253452 -1.3365468 -2.1322708 -0.7676941 -0.6918594 0.24237767 0.89060086 2.2829757 -1.2089711 -3.8021524 0.6746435 -0.8672511 -4.289503 -4.3295507 -1.7993525 1.8508018 -1.4392922 -0.08687224 -1.4955964 1.038861 0.3088655 -1.357782 -0.9771137 -1.16264 -1.2937199 4.375107 -0.9537508 1.1245546 -0.49603993 2.1704605 4.241744 3.0016196 -1.8246458 -3.2079158 -2.5389326 3.7127924 -2.3602352 3.3129535 4.3119392 -0.83493215 0.23232365 2.0057492 1.1144223 -5.3580127 0.22671038 5.9686813 4.193818 0.16585547 -3.3816776 4.1921954 4.6889334 -1.49305 -1.2980921 -2.9715858 2.2651093 5.863932 -4.6742787 -1.9714317 1.647148 -1.9968063 0.20904109 4.5930066 -1.7426863 -8.035796 0.15242837 -0.3500809 0.5484614 4.713925 -0.12140083 0.06534554 -3.0405245 -1.4381518 -0.085250676 -0.99030226 -0.8087671 5.8356156 -4.0751576 4.9795976 1.4251586 -3.0358703 -1.7775356 0.4234077 -0.08051762 4.1860094 -2.3978732 0.68578476 -0.9098408 4.0435863 2.3853335 -0.06651251 0.9924593 2.3657491 -1.7171161 -5.93551 -1.7787039 0.121487305 -1.0913044 -3.8403633 2.9564395 0.31863078 0.28649938 3.0126276 -0.036570743 1.048586 1.8379706 -4.5577526 -0.9629845 3.157214 -1.5327342 -1.4414532 -1.9281437 -1.6684258 -4.116983 -0.083969794 2.9119596 -1.2403154 0.8707308 1.7926009 -2.1079955 3.3033223 2.2262998 -1.0051051 4.227546 0.97441924 -0.17502123 4.2150335 -1.1044321 -1.1101497 1.8399968 1.2197231 -1.1230335 0.6039162 -3.2726312 -4.8580313 0.05267256 -3.2746677 0.15044388 4.1616974 -1.8777257 0.55031 -4.380925 0.9135756 5.4853697 1.6145097 -1.0191249 -1.6986065 -1.3586273 -1.9916857 -0.15657276 2.0394647 -0.74204 0.68286186 -3.9779527 -3.592189 1.0345013 0.6850786 -3.043927 3.527012 1.9516798 -1.622146 0.34547994 2.7913818 2.7529132 2.099746 0.57892936 -3.2233145 -0.8059027 2.3707213 -1.7605608 1.5590124 -4.3628993 0.9305996 -3.5983276 -2.22007 2.790428 -4.79587 0.1345395 -0.37615424 0.26964977 -0.103679925 0.84945416 1.8601372 -0.2614169 1.7546306 7.3113084 5.6675754 -0.42615438 2.9846067 2.4313552 0.06256208 -0.43863297 -4.5253644 -3.123689 -1.178465 3.2578914 3.8297687 -3.5868587 1.2586985 -0.041896358 2.6644533 1.3612614 1.9505159 0.8761552 3.451631 -2.6523728 2.124379 -2.7760303 1.475915 -0.20751405 2.3386753 3.4833417	Stipitatate(2-) is dianion of stipitatic acid arising from deprotonation of the carboxylic acid and 6-hydroxy groups. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a stipitatic acid and a stipitatate(1-).
5577	-5.3096414 3.7587876 -2.0461497 -3.3607137 2.222221 -6.2389174 -6.34357 1.4123003 -4.829424 3.0553079 9.388568 -9.151289 1.126875 11.013471 7.679318 -1.6185097 3.46412 0.0041561425 -14.014977 7.897588 -4.225403 -3.7379844 0.655712 -10.233317 -1.7427338 1.5606005 -1.0165241 11.190114 -2.096498 -6.4115953 3.8581932 -1.7144006 2.3792815 7.896312 1.9211853 6.2332373 -0.2967322 7.314518 0.4137417 -1.3374578 -2.342124 3.9473026 -1.4710438 -7.9276404 1.0207415 -7.0636883 7.5734506 -7.4710636 2.6126673 6.273241 7.760984 -3.8843246 5.9307933 3.902626 1.6143681 -0.66021407 -1.7781001 -4.7537293 -5.2773647 -3.0549622 -5.2844095 -1.0467947 -1.9206898 7.298857 -0.39213562 -2.4815116 1.3047878 -3.525054 0.35317987 3.9325778 0.44434884 0.72994345 -3.5380964 4.9355044 -3.7235305 -1.0375499 -7.2486715 8.434244 8.079427 8.424326 -1.931363 -4.949429 -1.0414178 -0.1455563 3.0989628 -1.958859 -1.1112337 -2.3843129 12.037932 -1.9296232 -3.885821 -2.8349087 1.115582 0.71194226 3.4309042 1.0233135 2.37519 -1.6427509 0.13051246 -0.169645 -0.45681185 -6.0424824 -5.4465947 -3.3628762 1.4984355 4.8514304 1.080595 -10.027712 1.4587053 5.611874 -6.195623 -3.8169103 -9.822694 -2.5474665 7.33726 -2.7329023 3.4709082 3.6421468 -1.5142103 4.999862 5.5500274 -0.3365118 -3.4635892 0.74023527 8.762245 -13.15291 9.8582325 7.3912373 -3.629611 4.826984 8.482089 -0.35964143 -11.490811 6.114553 8.120433 4.7457476 -1.8822052 -2.6514199 5.501315 5.289704 -6.596259 -1.0061066 -3.2523618 2.5877929 9.60899 -10.674302 -0.351488 2.1341372 -7.588407 4.394379 9.009586 -3.9932532 -12.09504 4.6257772 -3.037534 1.8187902 6.627932 -0.03801875 5.966802 -9.027016 -7.7709665 -1.2183645 -5.6845436 -2.5193508 10.69661 -4.9151645 11.120895 10.21117 -5.5772853 -0.87064904 3.996477 1.5805556 6.178532 0.39005825 4.5678263 -5.397281 6.491942 4.7187057 -10.447208 -2.8030167 7.272983 0.043433607 -6.598215 -1.8796716 5.6729193 -1.4236451 -7.169222 5.178786 -1.1480072 2.6018307 4.51138 -2.1502755 1.3798058 -0.5150564 -3.3747663 -2.2665648 2.0924263 -1.4628402 1.0352819 0.47739917 1.3488849 -6.8960743 2.5431 2.779433 0.6474795 -0.712384 -1.573003 1.0824119 3.2819226 3.9785712 -4.4494925 5.6177373 3.8562174 -2.8915455 6.318186 3.1779609 -3.7172534 6.8383913 0.76602733 -1.268832 4.474921 -7.3330827 -8.291388 0.0974251 -8.903086 -1.3609425 7.958784 -0.63008803 -0.77195066 -3.0983407 2.4577281 10.806063 -2.7708507 -5.2454104 -1.0201273 4.048403 -2.4334593 -0.62613916 -0.094604164 0.007965442 1.7474949 -1.4222212 -0.25663823 -1.974313 -0.8261575 -2.1121085 4.963126 -0.39744586 -4.266133 3.3908129 1.6210059 4.2185283 8.118657 1.0804199 -6.2189484 -1.4970202 3.166421 -6.9676647 1.4649626 -6.374486 -0.16692558 -4.981945 -5.2085524 2.4645925 -3.9850247 0.71783864 -2.0108237 2.0615363 1.5499021 5.1414065 0.16348208 -4.4560165 3.3253481 8.314573 13.398858 -5.9398804 1.7705529 4.2845583 3.704012 -1.4035355 -11.608055 -8.171701 -8.852711 7.9129415 7.2332764 -3.022966 8.248082 -0.8399218 6.3938956 -1.1482364 3.3356044 1.1060092 9.682031 -3.8191497 3.3076658 -7.446363 1.0137191 1.841973 3.788447 7.4774065	Trimethobenzamide is the amide obtained by formal condensation of 3,4,5-trihydroxybenzoic acid with 4-[2-(N,N-dimethylamino)ethoxy]benzylamine. It is used to prevent nausea and vomitting in humans. It has a role as an antiemetic. It is a tertiary amino compound and a member of benzamides.
25245365	-0.94297457 12.088588 -0.83830595 -3.3043256 1.5528328 -23.704226 -4.722919 0.4541701 6.8545303 9.954051 3.7056785 -11.367283 -9.630767 6.5466766 5.847893 -6.873725 6.348931 -10.604833 -31.935774 11.286203 -5.650701 -17.284517 -15.101146 -1.281447 -11.528605 5.3308125 -0.30368376 7.551345 1.2911824 -10.282776 3.6310596 -1.700007 0.9907286 12.0559845 23.627186 -4.7082386 -9.462744 11.886505 2.3986564 -0.3713275 -16.313826 3.6933284 -4.100744 -1.9070576 -6.260761 -1.1753603 -3.5110745 5.5556016 -5.7686186 22.801344 9.356038 -6.6082854 10.640489 -0.61159307 17.436893 4.173232 -7.374646 9.086695 -9.464019 -3.8616724 8.195348 -8.416659 3.1185496 10.121121 -8.900483 4.042572 6.7380033 8.677524 -3.271501 -7.3827605 1.314839 6.6182957 -17.4632 3.1046314 -1.127474 -6.3209195 -15.778653 10.6317425 -0.68110096 11.526567 -12.297402 -7.966451 -9.909386 9.826872 4.6147075 -5.967229 10.329967 0.57045275 9.096569 -0.75414413 -2.2510798 0.5571111 -4.5766296 2.2706146 -4.634166 -3.7074838 6.557478 1.7779375 0.64387745 -4.606115 15.142477 -3.1340199 -16.712767 0.13795237 13.695515 1.8756646 3.2481315 -1.7909075 -0.49348834 3.3795445 -9.581742 7.6165433 4.3658686 -0.18422371 21.880224 -11.734498 2.6828823 4.0700645 11.300907 10.089693 11.033831 1.773252 -11.752094 -0.75903857 4.3161993 -22.8525 19.495293 9.308209 -11.273193 7.7185326 4.427218 3.4248421 -10.83254 17.959562 22.15714 2.9404895 6.03446 -3.1855273 19.575052 13.2050905 -6.1464148 -3.9233944 4.684548 2.1961222 19.766478 -7.6756697 -8.626864 18.42482 -18.485271 1.1750648 8.6457 6.7327394 -11.344415 1.834561 1.2561271 6.255964 23.203783 10.47204 18.218502 -6.389001 -18.92185 1.7421249 -4.843085 -3.0371888 7.9024606 -4.1340394 31.51235 8.968122 -13.202464 -4.8432436 4.644803 14.896656 7.648765 -1.648598 -3.2433293 -1.3583314 11.0954895 12.143272 -4.547057 -8.797264 -12.789899 1.2217101 -12.271368 -4.352382 2.8526905 -6.33601 0.981893 -9.358004 8.587911 0.2674688 12.049198 10.5714655 0.5888601 8.281679 -2.4441288 7.3712444 6.249461 0.52393967 4.3647146 3.2910507 -0.09845491 -4.2829366 6.7987614 17.509502 5.1135445 -2.5791783 0.5738889 7.6661634 4.8074694 13.242745 0.8632388 0.28008112 -7.794822 -8.928895 -4.078998 8.141608 0.35812384 3.5910726 6.7300396 -4.971162 -2.0302086 -8.058015 -0.13580534 10.08477 -5.0050755 -9.536773 -12.801639 -4.115953 0.739202 7.963169 -3.4720588 1.0093437 -0.7816603 3.1409109 -0.18325934 4.0897374 13.045455 -3.7719262 -9.637516 -7.6985173 -2.4142337 1.8897276 -2.6846478 0.014647745 5.346791 -1.6325331 -1.3936568 -4.5967646 -0.340748 -3.4022334 4.681192 -0.025704995 -8.612412 15.575647 10.824767 15.257642 0.5581509 -18.636385 -2.8600101 5.1704507 -8.069705 -6.260493 1.5086632 -4.585232 5.157296 -2.4789646 7.328811 9.693879 11.000036 -0.3905343 -3.5950582 -0.2541057 1.5940375 0.5681951 12.949475 10.281296 2.2970982 -3.044395 6.5993667 6.472732 1.5010983 -9.288132 0.40947828 -0.66230017 11.780263 -12.3691 -7.5603786 -4.5336776 10.58497 1.666346 6.2909484 -9.187764 17.59229 -1.5355622 0.5463437 -18.001156 -1.430553 -3.345288 10.625577 7.487834	Streptomycin(3+) is trication of streptomycin arising from protonation of the guanidino and secondary amino groups. It is a conjugate acid of a streptomycin.
5192	0.102939546 2.0541182 -0.63500595 -3.503388 -0.31461138 -3.612566 -0.27193677 3.4744503 -2.1109564 1.4509349 1.0224082 -4.571108 0.24318063 -1.7576731 -1.0784962 -2.9631927 0.68574846 1.7223814 -4.9898233 1.0006952 -2.4100795 -2.8080037 -0.5603794 -6.763389 -0.91300005 3.4393702 0.9338047 3.8487682 -3.1889076 -3.883814 -1.0037496 -2.3990111 1.3341924 4.6240764 2.2259712 3.7668397 -2.1152594 7.324395 -0.17008811 5.25891 -2.484281 -2.0601356 0.16979307 -1.021842 -6.3589206 0.39874107 -1.1578989 1.8477792 -1.0863565 3.467623 3.146988 1.9324136 2.7668617 4.4897738 2.2888117 -2.1448402 0.55183756 -0.7912021 0.8396874 -1.8320177 -0.040449917 -5.542807 1.2692808 5.8865023 0.45328602 0.35597223 0.6049488 0.06579131 2.2204792 -0.7326505 1.4387568 1.1461537 -2.638914 2.1257873 -1.2766225 -1.6470586 -1.4026827 2.0357883 0.7781561 1.303951 -3.0659971 -3.1260667 -0.4292103 3.530635 1.5633762 -0.97394055 -0.19685155 2.7459526 4.569566 -2.5159516 0.27764976 3.4801164 2.6072776 1.211653 0.4716802 -0.43425936 0.8060547 -1.1656293 0.95525646 2.1947885 2.0970762 1.0582383 -3.448565 -1.7938292 -4.193424 2.3398027 -0.79208785 0.41194692 1.4765041 4.025324 -1.8567212 2.5072956 -4.1847715 -1.0999689 -0.27232838 -0.90476924 0.7868862 2.5279624 1.5338233 5.0477953 4.1612077 1.7805926 -3.8130443 -1.0317762 1.170756 -5.5709405 3.5794804 4.941862 -0.23203972 2.1337254 5.1129932 -2.5853248 -2.4557893 1.4857111 3.7840729 -0.7908162 1.7654314 1.5372639 9.197958 0.12214786 -3.1140454 0.6645852 0.29632127 3.7226624 6.127767 -8.546452 -3.7193227 5.1246853 -3.972696 1.5180597 1.8132339 -0.956133 -4.8857207 1.3593397 -1.8997426 1.9713262 4.8395257 5.474112 7.860786 -0.6361619 -7.179663 1.2096081 -2.5439901 -3.5210376 2.6558003 -1.3821529 5.1842175 4.681491 -3.0484087 3.2108715 1.936564 3.2755752 0.93780446 0.7856373 -1.0854387 -0.32385445 7.7825527 3.4092069 -5.7070193 -5.6958504 2.0206242 -1.1673983 -3.8935137 1.7035229 4.5775476 2.9063017 -2.669467 0.40049183 2.0630984 4.612666 3.7391264 6.010122 -0.4218291 -1.0445372 -1.5358479 1.0541556 2.274654 3.985796 2.9081705 -0.41260168 -5.2233167 -0.15248907 1.6858208 3.5134454 -0.58657944 -4.008069 1.4508696 0.73044467 1.1179819 1.3210794 -0.8999355 1.0068169 2.0870612 -4.970637 3.2314446 -1.6229696 -5.239587 -2.1284232 5.427113 -1.2654338 -1.7546637 3.8399491 -4.066615 4.0186815 -8.78221 1.0088956 -2.0036626 2.7262433 -3.893341 3.300313 0.18727872 0.82953453 -3.9839106 -2.4866629 -0.04683522 1.0272901 5.710891 0.5079716 -2.829246 0.16797753 -0.28973445 -1.1579678 -0.05040504 -0.23765987 1.5641615 -1.1546226 1.4153771 -1.0066056 -2.9187016 2.1515682 4.760353 -0.49301058 -2.2658591 1.122437 0.17078179 -1.2959981 4.5261316 -3.6000576 -3.1662095 -3.03795 0.8761454 -4.628157 -0.23191829 -1.5137764 1.0353541 0.27920723 1.3102462 -3.8226917 3.325145 -2.7928073 -3.359727 -0.2770882 3.139229 2.9446464 0.71627694 5.0658064 -2.986423 -2.2633197 0.7506768 -2.400134 -4.0239997 0.39522994 0.698351 -2.2652972 3.716699 0.4296515 0.5963688 -0.06265423 4.1599417 1.9051044 6.0315766 -0.56015515 3.556055 -0.46529067 0.6898067 -4.440101 2.8233724 -0.7419055 4.5754595 3.581404	Sebacic acid is an alpha,omega-dicarboxylic acid that is the 1,8-dicarboxy derivative of octane. It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a sebacate(2-) and a sebacate. It derives from a hydride of a decane.
68655124	-0.025501296 8.835522 -1.1398065 0.45775676 0.7178353 -12.111996 1.4271498 6.3203893 7.5747113 1.6427168 2.1766348 -7.6833 -2.45577 10.065412 1.2088573 -2.7897842 4.7263856 -1.087553 -17.696075 8.782264 -6.1450033 -9.861932 -8.1810665 -5.297597 -5.803547 0.48380095 0.01728478 6.028727 -1.7472678 -6.62741 -0.96024936 -0.29095614 5.089207 5.846763 9.395776 3.2459152 1.0280386 6.874096 -0.8965711 0.11959706 -5.093977 3.3068264 -0.56086415 -3.1898608 -7.210172 1.0138476 2.26287 1.9603559 -0.23885113 5.02914 7.4849925 -1.4531757 4.713081 5.5382423 6.8281784 -2.9077997 -2.1208036 -2.2524004 -4.767207 -2.8796763 1.1459937 -3.5159724 3.7385836 5.727451 -4.930792 1.9342382 0.9510028 3.9657307 2.1883981 -1.0502816 1.9758682 3.5278082 -6.795253 2.3429654 -0.24352014 -1.7303538 -8.37514 7.2514143 2.7095015 4.423778 -2.7303388 -7.5380373 0.29162368 3.124598 -0.95822626 -1.3928982 6.8479857 3.9635673 5.602993 -4.9696913 -2.4918165 -0.0042311735 2.3126662 1.6319667 -2.609635 0.05130939 6.0109634 -0.8221264 -0.21385214 -1.7804289 2.5568042 0.7086045 -11.241226 -2.1872604 4.480027 -0.9438661 2.7831137 -0.62134355 1.5309386 5.9857154 -4.8686147 -1.0166416 -1.2485106 -1.5678254 7.289453 -3.780249 0.91573125 0.2484445 6.1399093 6.760672 7.052028 -0.103924006 -12.926413 -2.5606928 4.8545995 -9.122483 11.642819 6.160734 -2.409412 7.560749 5.2803297 2.1115205 -9.717271 9.13434 16.566109 1.7145065 7.096727 0.11401048 11.735685 10.318876 -0.35497904 -1.395294 1.5211678 5.5569415 14.962262 -5.564249 -4.210183 11.438904 -8.8217325 1.6537391 8.607464 0.88357925 -15.010781 -0.083576806 -2.065217 3.6414514 12.711575 6.879348 9.973524 -5.1751986 -9.046929 0.3758866 -11.461585 -2.8343349 3.2623575 -7.254705 18.354258 4.438176 -6.7558656 -1.8217005 4.04652 4.38374 8.711071 -3.6725428 0.09676464 -1.274429 10.207226 4.9438314 2.0932934 2.9429033 -1.3982652 -0.78453684 -4.868774 -0.9234183 6.2180705 -2.8927252 -0.2812332 -2.4011254 0.7675219 -2.9349427 7.990379 4.029313 2.3917851 -0.5303668 -2.9502366 5.870172 2.2011623 -1.3437463 -3.1757658 -0.78145236 -3.6641502 -5.357776 4.671256 6.880172 3.3926656 2.680067 1.5704978 -2.922195 3.8787034 6.4041533 4.1973205 2.2662117 -2.3071983 1.314053 1.1689988 3.3230443 -2.3804169 2.9001217 4.3107767 -4.1661186 -3.8288884 -5.226385 -3.9546456 4.2704024 -5.7313404 -6.4348364 -3.8146846 -1.375406 0.94375724 -3.0519893 0.56138283 3.6073174 -0.48662448 1.9541457 -4.230207 -1.1878647 7.338749 -0.21685952 -3.8573341 -2.46415 0.6456131 -5.148613 -5.2662635 -0.75948656 5.528826 -1.9528241 1.8732853 -2.9361506 -1.6353459 -1.3666043 5.7449245 3.8728228 -1.4104769 2.035786 0.037484877 4.735066 1.4893817 -10.494283 -3.6337087 -0.80429363 -2.9036207 -4.954327 -1.9441864 2.0184085 -1.1411936 -2.383899 4.220897 -0.40099108 1.6347773 -1.8841183 1.665908 2.8091514 3.5851767 0.021310061 9.487551 6.5549335 0.24500859 -5.617876 -0.13550887 0.67261416 -0.64072925 -4.745429 -3.2317276 0.19176956 4.9480624 -7.6626577 -1.2862387 -2.8077927 7.0207067 -0.047193617 2.86525 -5.098224 11.044318 -3.648323 0.8930164 -6.4311237 -2.1569014 -0.109755434 4.5018606 5.1815925	5-(carboxymethyl)uridine 5'-monophosphate is a uridine phosphate in which the uridine bears an additional carboxymethyl substituent at position 5 and the phosphono group is at the 5'-oxygen.
25550	0.8467383 1.8720661 -1.7825177 -3.2352836 -1.5143769 -1.1454909 -2.313904 2.30306 0.39773077 0.5104128 4.742508 -4.470618 2.5972111 6.074834 2.5411003 -2.1105263 3.2966864 -2.2281737 -6.1839924 3.0371912 -1.1025821 -3.1826384 0.10316005 -2.8449075 -0.86403537 -0.5278751 0.98918813 5.210981 -2.5146632 -4.64987 1.1894339 -0.60773396 1.7736614 5.593004 0.42720735 5.2376137 0.25519565 3.4242163 0.49637258 0.044119686 -0.26873934 2.8357959 0.5313719 -5.324228 0.62709486 -1.5741498 4.876545 -2.3304224 2.1919224 4.3104334 4.130721 -2.5107887 1.8109312 3.467278 1.7875936 -0.016725086 0.010628253 -2.003638 -1.6858867 0.059422847 -0.24822724 -0.5723599 -0.014415026 1.5797375 -2.4239774 0.6571039 0.114599824 2.1275153 -0.25693452 0.9376334 2.014393 1.4281576 -3.4019322 -1.0847516 -2.3905952 -0.69490767 -4.4614944 2.4807377 5.783633 5.382424 -0.14384194 -1.7000574 0.5057995 2.3978753 0.4797624 -1.8266166 -0.66951823 -0.9731621 4.268806 -1.582599 -4.0654106 -0.43360308 0.20125847 2.2842834 1.0746074 2.3602147 2.9341276 1.6466173 -1.6054893 0.9031425 -0.550331 -5.975443 -3.225924 -0.4885093 0.3099173 -0.20287803 -0.44430566 -5.574535 1.6624618 1.1625189 -2.1937454 -0.6053107 -2.8736677 -1.2461543 2.0798402 -1.9695833 2.698357 1.3296839 -0.6013144 2.8926568 2.0040224 -0.0057839733 -0.69267607 -2.6981544 3.8954241 -5.8743806 5.543103 0.5460505 -0.63993746 2.8012586 3.143554 0.43087196 -5.8531113 1.977053 3.3384762 1.616114 -0.8899058 -0.21058854 4.742348 5.937124 -2.5904758 -2.33822 -4.2218776 0.753834 5.116795 -6.3968406 -1.5251082 1.917073 -3.7658114 0.99748796 1.6993002 -1.3146574 -8.046039 1.6486342 0.3448985 -0.38789386 2.0559106 1.1281132 1.1492431 -4.659848 -3.6926596 -0.5717653 -3.8986275 -2.0792546 3.5220923 -1.4709356 3.5565093 6.0626235 -2.6425617 -1.183852 0.12042548 1.0116962 3.6552792 0.38797846 0.58660734 -2.2012143 3.7098472 4.73378 -2.107798 -0.5977434 3.142771 0.8186198 -1.8710277 0.27392316 0.6706865 -0.59544635 -4.936197 2.7963438 -0.62472975 1.9884902 3.0984464 0.25462252 -0.4618479 -1.1795042 -1.4926964 -2.1456752 -0.3852519 -1.9809859 0.6090424 -0.6300289 -0.68732774 -2.6339767 1.4628205 2.609925 -2.9352736 0.16037318 -0.045067213 -0.27479947 3.1698565 3.118474 -1.0750351 3.612882 0.72986794 0.96819735 1.9696263 0.63490427 -1.264376 3.6188183 0.7417138 -0.78653735 0.9973463 -3.126601 -5.311125 -0.60033727 -4.201628 -1.0319219 5.7975297 -1.2953913 0.16403092 -2.4102175 2.2590566 7.106734 -0.91954505 -3.4118702 -0.25488642 1.3205701 -0.9774657 0.43324178 0.86405456 0.3607082 1.9813831 -0.36827785 -0.35667363 -0.90786886 -1.3630148 -2.0243645 2.5127482 0.76678485 -3.0411367 1.0800247 -0.63548636 3.5438163 3.6288514 -1.5151888 -2.8568342 -0.19377863 1.4047433 -1.0788463 1.125168 -3.8010268 0.9732088 -1.3450884 -2.970952 1.366722 -4.5695024 1.819987 -0.844854 0.20693117 -0.27975133 2.5248497 1.1285181 -1.7809732 2.130572 3.9142709 3.7791526 -6.2429156 2.2900333 3.8517437 1.4012128 -0.38003725 -5.7834945 -3.3143706 -3.3987758 3.718026 3.5315857 -2.208582 2.2379704 1.1834921 3.4429557 -0.60829353 2.673756 0.82953644 4.1598864 -3.577958 -0.36824054 -4.5155964 -0.61621004 1.7348325 -0.77950966 2.4632428	2,3,5-trimethylphenyl methylcarbamate is a carbamate ester that consists of 2,3,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has a role as an agrochemical and an insecticide. It derives from a 2,3,5-trimethylphenol.
46224594	-1.1157943 6.516822 -4.1719084 -4.3097963 -0.9465875 -5.3190227 -7.134906 3.0330257 -5.2714744 1.6590514 5.7754526 -9.642267 3.0027776 11.373986 2.545578 -3.754234 2.5976532 0.50831366 -9.578613 4.8840504 -5.790467 -3.3261912 -0.0830403 -9.313511 -0.19535024 -0.45443323 0.13393833 8.483623 -2.983345 -5.8393984 -0.7127105 -0.8615308 1.8972956 4.407791 1.4303757 6.6208253 2.932337 3.258628 -1.398821 0.8076695 -1.5883685 1.1318529 2.4719136 -7.7213163 -3.436696 -3.4085479 7.5280647 -3.809382 0.6321884 2.9497313 7.311088 1.0084039 2.8266883 5.619418 -3.4299695 -0.7845044 -1.2143388 -6.463193 -2.1409702 -0.53766227 -2.4073367 -1.3885638 -1.9221367 3.4238229 -2.0869725 2.4426517 0.5164673 2.096788 -2.151941 1.3771317 1.9915471 3.8907006 -3.435942 -2.2607582 -2.8435674 -2.3927588 -5.6959753 8.814135 10.606934 9.627289 4.089436 -3.7884598 1.5466259 2.0836337 0.40297872 -2.2975352 0.6649074 -1.8604434 9.73823 -4.6914954 -4.597373 -6.352591 0.698113 -0.6924958 0.058091838 3.3863888 1.2318561 0.61169314 -7.44466 1.8340886 -1.2828658 -8.06633 -6.631728 -2.9884336 2.5685964 2.5455003 -0.36779886 -3.327822 0.94546235 1.9893105 -3.2997148 -3.792903 -6.8478737 -5.222791 3.6056135 -3.4910927 3.7715306 2.1611362 0.24011302 7.475478 3.611317 -1.7263677 -4.756366 -1.0417293 7.206478 -8.016472 6.6966662 6.3910756 -0.24859098 1.7976612 8.382546 -1.98528 -10.035569 -1.2494099 7.7086167 3.739848 -2.735376 -3.738938 5.291056 6.035105 -4.734011 0.92645174 -1.6953706 3.8821301 8.965074 -10.189411 -3.6149912 1.1214199 -6.459899 2.0665913 6.805318 -7.643671 -15.834114 3.8077917 -1.2113647 -2.8941898 4.13452 3.177129 0.94897145 -8.765063 -0.6126914 0.4335919 -2.4591527 -3.7851233 4.9966755 -2.1441662 9.2309 3.876554 -1.1470507 -1.335941 -1.6128571 0.10199189 6.9190135 -0.20335695 2.6165783 -4.0494127 6.459922 0.31757474 -4.9913454 1.3188134 8.87026 -0.89879316 -6.3440833 -3.5951688 4.8212266 -0.47799182 -10.891801 4.837015 -0.5364769 1.7893429 8.96815 1.0836853 -0.30287105 -3.7734578 -4.0710387 -3.6694772 4.7904396 -0.62205195 0.8264137 0.44381738 1.3214822 -7.4155803 1.2421538 2.6621757 -0.3044561 1.7336375 0.35021493 -5.498991 7.669858 1.2161624 -0.069285944 9.250972 3.7590892 1.4566165 7.089774 0.7832236 -2.0349176 3.2479255 0.11252183 -2.8378026 1.827622 -7.6209235 -8.257983 -1.3116542 -9.935391 0.8345272 7.26629 -2.3339355 1.5156553 -3.5802703 4.8972163 12.071709 2.9897027 -6.834447 0.19147868 -0.78570795 -1.4947108 1.445494 1.326613 -1.9651607 0.12739123 -4.7630186 -4.531429 1.6272835 -0.33823428 -3.8936634 3.9459314 1.776181 -5.928346 0.8539753 4.2381754 6.605405 3.755676 -0.865925 -4.1329474 -1.5106974 6.368511 -2.7589402 0.06981403 -8.441375 -0.67947686 -5.09438 -6.232016 4.552668 -8.153899 1.7814742 1.6413187 -0.20722732 0.31100428 2.5127912 1.1627741 -0.87428826 2.029105 9.785236 9.202161 -4.6839714 3.5960202 7.783169 0.49966067 -2.968143 -11.300748 -5.3023944 -5.0264 8.285313 4.3310227 -2.6387658 2.2535524 -0.2998884 6.9105887 -0.334266 2.2563636 2.605596 8.33421 -4.4046807 1.4086412 -7.2717233 2.1401727 2.4012103 1.6499984 6.3100395	[5-fluoro-1-(4-isopropylbenzylidene)-2-methylinden-3-yl]acetic acid is a sulindac-based non-steroidal anti-inflammatory drug. It has a role as a non-steroidal anti-inflammatory drug. It derives from an acetic acid.
193653	-1.0646535 2.205445 -0.67005944 -1.8389776 -0.32577568 -3.919564 0.57514465 1.8146577 -1.3702555 1.0635363 1.1562233 -3.9344056 0.6438012 -0.9845756 -0.82999384 -1.7548532 -0.31961012 -0.78469336 -5.051257 3.3150046 -2.2928574 -2.9774396 -2.5558312 -4.1517277 -0.76624286 2.1077957 0.7025717 1.7581251 -2.3068943 -4.0211377 -1.4610815 -1.1097248 1.5570371 4.2924414 1.6366245 2.9090557 -2.385382 3.740048 1.557891 3.837685 -1.70591 0.3453548 0.37904826 1.0456419 -4.503896 0.5609017 0.5079953 0.6536982 -2.1389947 2.1042964 2.6751735 0.8399465 0.5919317 2.8664446 2.2295115 -0.049793053 0.99348605 0.080421284 0.36789137 -1.7834198 -1.2234061 -3.9722443 2.269547 4.9566746 -3.532232 2.200484 1.3678135 1.431009 -1.0043147 1.3986841 1.8641734 2.3639183 -2.642238 -0.56792784 -1.963531 -0.71227616 -1.8987135 0.25027853 -0.67251354 2.0888002 -3.1771767 -1.2664137 -0.3091239 2.353679 1.7366025 -1.8447952 -1.3436894 2.5629008 1.2439334 -0.12215716 -1.3258042 1.128134 0.34495568 2.9223886 -0.8734269 -0.06749758 0.5705401 -1.9680717 -1.4778799 0.275118 1.6811312 1.4402742 -1.7039553 -1.4027711 -1.411104 -0.894524 -0.8038399 1.0290836 -1.1163574 1.4981242 -0.42834073 -1.5332295 -3.1469572 -0.43130416 -1.4923122 -0.87972313 1.1180836 1.52177 1.455563 2.7980795 -0.2675335 0.7150366 -2.9754112 -1.2529135 0.7272445 -1.621305 4.4239035 2.6710498 -1.4270178 -0.035350755 3.4361103 0.8760538 -1.9242665 2.6822305 3.2676113 -0.099779546 -1.1338078 1.1053782 6.3575797 0.8565401 -0.38442308 0.7240823 0.5473676 3.2065089 5.658887 -4.279544 -2.3926272 3.683848 -2.206886 1.5024091 1.220043 -0.66785806 -3.1980445 0.94716644 0.04769455 1.248895 3.0574694 2.7580774 2.8238616 -1.6896983 -4.7291923 0.6115225 -0.99659055 -2.251381 -0.013938919 -3.939509 6.270695 3.0622525 -1.662195 0.31066406 -0.93626 0.6947025 2.189925 0.09910975 -0.25634587 -0.5435554 6.915881 2.4372687 -2.5514023 -3.2049572 2.0399313 -2.0419335 -3.3750532 0.37777445 3.0028803 3.1203814 -2.422767 -1.2242949 2.2322893 1.3247936 3.9859302 2.869698 1.4308507 -2.9307487 -2.0499308 1.1692221 1.1542181 1.4174179 1.985741 -2.162355 -4.299801 -1.2591769 0.65305483 2.4192321 -0.84930944 -1.0437069 2.0331907 -0.28566337 2.334413 0.978305 0.4788468 1.3446138 0.5166301 -0.50748783 3.3060246 0.9428601 -3.777867 -0.38089633 3.376369 0.4770629 -1.2390425 2.5005186 -2.5770416 3.122176 -6.150954 0.29331994 -1.7805922 1.1163188 -3.0387588 1.8718213 1.086447 2.8410501 -2.8086772 -2.0386968 0.11975898 1.4457029 2.4323368 -0.27545375 -1.4183061 -1.1790437 1.2412257 -0.12649184 -0.33121192 -0.34691063 0.19700481 -2.9776769 0.6852436 -1.6134232 -2.813497 0.04642901 4.0314984 1.0530308 -1.3975904 0.891861 -1.1632527 0.100693256 4.1262555 -3.6173532 -0.09977263 -0.58469963 0.5728331 -3.664843 -1.1796091 -0.8337976 1.0575373 0.2408852 4.4250045 0.28849372 3.6632178 -1.6165594 -1.6541647 0.508941 3.4687183 3.597006 3.7381616 0.61781746 -1.0242107 -1.0225295 -1.2481822 -2.1895442 -2.9024394 -1.0299759 0.65395164 0.20071037 2.7929888 -0.8175554 0.9796799 0.8519894 2.939973 -0.06612794 6.4745417 -1.4622725 2.4051003 -1.998929 0.02527377 -3.2201734 0.64444196 0.30255443 3.7419121 1.5309129	S-carboxymethyl-L-cysteine is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a carboxymethyl group. It has a role as a mucolytic. It is a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a S-carboxylatomethyl-L-cysteine(1-).
70679077	2.6862562 10.791534 4.7797947 -13.700791 2.688401 -17.489891 -4.4237995 8.253386 -4.590513 6.4414263 9.070505 -16.200811 -2.5224502 -1.0020652 -0.29499862 -7.17214 -0.7786058 4.455659 -25.919441 4.0143824 -12.676605 -12.774542 -5.2265587 -23.246367 -9.378006 13.663719 3.2515428 16.431332 -8.941566 -11.228761 3.8323042 -9.120986 -1.3021586 13.828944 20.017736 10.617355 -10.20858 24.721247 -4.4855633 11.640552 -7.6440496 -14.757417 -2.278145 -2.6701086 -18.143812 -0.6132639 -4.223856 8.550263 -1.59974 20.409575 14.426038 5.7229953 13.739826 8.457179 14.066344 -11.04459 1.9620425 3.0851426 -0.0066313744 -7.4926353 -2.1199954 -21.713629 4.349199 22.613703 6.676998 0.8045019 2.1549585 0.25461453 3.6313102 -8.153328 -0.059219226 0.9888513 -12.118986 10.367263 -4.26204 -1.4036248 -9.580095 14.309485 1.4941728 5.1281614 -15.238602 -4.856636 -0.9534655 13.629419 5.9648104 -2.712186 9.2834835 5.6068773 23.909388 -11.564015 3.2082691 8.722374 8.579805 -1.8275505 0.9308558 -1.9784302 4.268694 2.9639404 6.3287106 11.895675 12.616749 7.357063 -13.315706 -1.5988901 -8.259867 9.335037 0.46837246 5.210155 6.272976 15.928884 -11.781666 9.045268 -12.193695 -4.3437104 8.076899 -6.2495213 -6.298557 9.619544 13.871654 19.91751 22.966791 8.514726 -15.434404 -0.5621535 9.131368 -32.69462 18.69026 22.402584 -4.664257 12.855174 19.67277 -9.538159 -11.058656 12.4268 19.411552 -4.3933277 8.596362 2.926699 28.43553 3.4790945 -14.406068 1.8044506 3.8097162 10.625036 26.89947 -28.615202 -11.940386 23.508324 -19.62792 1.9255257 8.7496805 -0.36973065 -15.579365 8.112759 -8.676996 6.9169774 14.918787 20.906101 31.366331 -3.843811 -22.71563 5.077153 -11.561221 -13.976024 14.9266405 1.6949308 21.435526 17.149094 -10.590458 11.080251 7.8125196 20.413593 0.054469723 -0.6009703 -6.255512 -1.9579651 27.58568 14.678475 -23.24406 -24.296476 -1.9775251 3.6926415 -12.421514 3.4694433 13.143067 6.9219003 -1.7551531 -2.4897175 10.1024475 15.991001 7.871711 23.182587 -4.3390255 -0.6165313 0.18352166 5.3464417 2.4337728 12.246167 10.280223 2.9006126 -8.848812 -1.2868878 7.906781 11.205756 5.1360173 -13.413563 0.14507678 0.014972277 1.3031045 3.22234 -4.5047607 -3.2504852 4.129107 -16.670326 -2.731444 3.0507655 -11.668165 -2.1960008 15.735737 -9.079261 -6.5006585 8.684474 -7.8239303 10.743991 -30.863102 -0.03802812 -12.957222 1.8774171 -9.754562 15.73126 0.46612442 4.0237145 -8.480971 -6.8819356 2.1350138 -0.9480856 21.996956 0.7100276 -13.299863 -1.783258 -4.304095 -6.022139 5.785245 -5.907974 11.030719 8.281116 2.4126613 -7.994537 -8.020046 12.361999 11.549625 0.5137161 -3.8108337 7.450492 5.6268525 -2.88778 10.83221 -16.736523 -14.423265 -4.3408103 0.6557302 -11.488592 -0.7819598 -6.2756395 10.1939745 -1.3440328 6.286215 -7.49965 16.5829 -6.8297925 -8.237172 -6.830967 0.37502393 4.0478883 9.099786 24.905941 -5.612412 -7.308012 14.78428 -4.5101795 -8.962292 -1.2374681 -4.097963 -1.7802104 20.408781 4.023705 -1.9811091 -2.198658 16.53212 11.667008 15.689855 2.4191446 18.046356 -3.1832488 6.322545 -17.701702 6.8453245 -1.6487968 9.88323 9.06144	N-icosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
4615423	-1.4916043 2.2161303 -1.5836868 -1.2391939 1.090167 -5.6064334 -2.8884397 2.117173 -0.7798179 1.270472 3.7885294 -4.0055737 0.21267489 5.2112865 3.4635592 -2.4259555 0.03433788 -0.776538 -6.647047 3.4352303 -3.9125233 -1.9425358 0.04716126 -3.7640145 0.26879773 -1.4864485 -0.5963887 4.0959888 -3.8812647 -1.5210671 -1.1225908 0.0838963 1.0445887 3.339286 -0.2762305 3.3681302 0.048716128 2.464426 -0.8611737 -1.1138568 -0.8427597 1.964419 2.2963645 -1.0637288 -1.9182037 -1.9537927 4.9019985 -2.5467324 -0.6539395 4.19495 3.091223 1.0386992 3.2642486 2.2853959 -1.2791467 1.0696753 -3.640724 -1.6473508 -2.5290987 -0.6784775 0.28789183 -0.21293747 -1.2970687 0.19494483 -2.8029523 1.3041953 -0.2172489 -0.050276577 0.21149623 1.3695807 1.5540969 0.1068469 0.25885808 0.46698976 -1.6603119 -2.0645392 -4.3458414 4.7758975 4.416083 4.762408 2.3613641 -2.2684393 0.5298775 -0.11785935 -1.0771188 -1.0395061 -1.2071643 -0.026787937 4.3662724 -1.1646698 -1.2214221 -3.2122548 -1.4329969 1.4771912 1.3640447 0.5723612 3.4699388 -0.9323765 -3.1834779 1.3120973 -3.5396905 -1.672622 -4.041811 0.3358941 1.9727143 0.9827277 -1.1783885 -4.016791 1.5665222 0.76385975 -4.7151184 -1.3006387 -0.7591722 -2.3825889 2.7898235 -1.1818852 2.7636766 1.4169415 -0.93877435 4.5439024 1.6989092 0.10530071 -3.131955 -3.49458 4.3817315 -3.303717 4.004231 1.0147215 -0.13258323 1.0959853 2.6892462 -0.12067729 -2.6193182 1.6786886 2.2269223 1.6566868 1.0829599 -2.433718 1.0451902 2.9670591 -2.7928271 0.043672442 -1.1486104 0.2599321 7.291121 -2.9819763 -1.8018116 1.6988419 -2.317022 0.67535615 5.033188 -3.8353536 -3.148613 -0.52968615 -0.3852959 0.7263282 2.0525079 -0.19209571 1.5210096 -2.8877435 -0.6668933 -0.1304987 -3.2272048 0.5477164 2.7479703 -1.2573272 5.2652874 1.9978589 -2.7227104 -1.9516168 2.481026 0.7328649 3.4544601 -0.4377405 0.6181191 -1.0428865 3.8379567 2.1031065 -2.2748494 -0.2014888 2.4509645 3.1523108 -3.2663481 -0.1702905 1.7541157 1.2688999 -2.6792264 1.009607 -0.35174733 0.5273776 4.0996566 0.60443 1.1072321 0.42982924 -2.082152 -2.7779968 2.2915556 -0.11399019 -0.9261529 -0.82883877 -1.1162323 -6.2804236 2.5989027 2.5051389 0.7562247 1.9616449 -0.72103494 -0.2920615 3.513554 3.601385 -2.179963 2.6013353 -0.3919592 1.22727 2.352144 1.2212026 -1.0156138 0.7155198 -0.94991606 -2.4488628 -0.6086199 -4.0387216 -5.185533 -0.32929832 -2.8582323 -1.6609316 3.2422369 0.9952646 1.897241 -0.65538573 1.4381111 6.9237533 1.3182282 -1.043998 -1.4019964 -0.30563363 0.37306857 0.61431575 -1.9161592 -0.9900976 0.1394718 -1.8085146 -0.827577 0.18339378 -1.4020735 -0.9754452 3.7437642 -1.5629691 -2.806061 0.46405238 -0.8954889 3.7231755 2.3737054 -0.6965307 -3.408196 -0.3023852 1.182875 -2.6534119 0.13279364 -2.6706572 -0.35190976 -1.4071401 -1.1647788 2.001256 -3.3301194 -1.9852904 -1.0219202 1.3290534 -0.66032034 3.4907684 1.1897496 -1.9530926 -0.2876533 5.1970005 6.315086 -2.3139627 1.9617653 1.647824 2.590896 -1.108311 -4.7085524 -4.2267303 -2.960997 5.0207214 3.9789839 -3.459872 3.4427986 -0.66218394 4.794043 0.9243129 2.9421327 -0.91624486 5.2768044 -1.9103787 0.10455789 -2.6888328 -0.10745886 0.18965839 2.219197 2.2906573	P-cresol sulfate is an aryl sulfate that is p-cresol in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It derives from a p-cresol. It is a conjugate acid of a p-cresol sulfate(1-).
441071	4.875963 9.048933 -4.0314136 -1.0818261 -2.077898 -8.386392 -12.811198 0.4709174 1.4027148 5.675946 4.0636654 -5.2490926 -2.0646458 12.648546 1.2491372 2.640164 8.776296 1.9320168 -5.036154 6.6277614 -4.135276 -1.1540825 -10.067976 -4.252535 -5.2628245 -0.38860613 -0.43353057 12.247914 -2.7310858 -3.7622123 1.5504514 -2.587492 1.0046884 4.508179 5.3540244 -1.7900501 1.6112846 3.63619 -5.9193788 -2.4283338 -5.989953 3.5049117 10.5226755 1.3014208 -0.98598814 -6.381518 5.3045254 -4.3827667 -2.3576794 -0.10911898 6.6881523 -6.6387568 3.8517501 -1.1318957 -2.530476 0.9451933 -2.7549899 1.3670492 -4.639967 -0.76104444 4.6301484 -2.9933643 -6.4554806 8.767872 -0.8964311 -2.9593418 -1.2095789 2.9457467 -0.63426495 -0.028710611 -3.101977 2.062881 0.9232138 0.12197821 4.0202503 -4.58436 -3.6292431 10.4525175 7.8102083 7.241922 0.098623894 -3.7511172 1.9152819 6.889387 -1.1866592 -6.808259 4.727737 -3.938502 13.171175 -6.9481053 0.2867185 -2.7663834 -2.0691643 0.73315215 -6.233117 4.4495425 -3.4871986 -0.9972301 -7.0565295 -1.4047606 -1.1404593 -6.3479505 -8.4759865 0.6156578 7.3298864 3.9755545 -1.0887978 -8.2817 -4.5369344 6.899108 -1.577794 -1.1031098 2.078632 -1.5147978 12.190181 -6.073453 -0.9473672 1.1404594 6.404686 5.057024 0.77193123 0.69361645 -6.0272517 -0.15605406 9.968555 -10.659194 9.58229 5.70885 -1.2568539 5.980353 2.663225 0.2249085 -10.284455 4.5336866 11.260042 3.8581827 4.6345425 1.2349217 2.6085644 7.2640996 -1.9656348 0.6938142 3.9512064 2.3333833 5.4503603 -0.9805395 -5.3075924 7.856184 -4.0471244 2.0784733 4.773015 -3.453371 -6.9471307 -0.52313924 1.2881899 -0.69186014 4.526689 3.5538228 4.216262 -3.1461613 -7.636821 -1.0047661 -9.838806 -2.49225 -5.864081 -4.226778 13.644002 3.330564 -7.2513075 -5.0098124 -1.2658696 -0.77293265 6.9355345 -0.28879046 0.91199267 -2.0697012 0.1907675 6.850949 -4.1784616 6.8094316 1.4258915 3.8921847 -7.2591367 -4.0000978 4.199333 -2.9540412 -2.488301 2.3662684 -0.9171548 2.2616408 9.13833 -0.94906706 2.1800594 -2.2268202 -2.715581 3.424288 4.386975 -1.7204082 2.1606152 4.4618406 5.910473 -5.5712624 2.3047242 4.763302 7.513543 4.878342 4.4041495 -5.343905 3.2592103 5.6202426 3.0566576 0.14201546 -2.2278373 -1.0830559 0.55860174 2.883296 1.371012 -2.9757073 -3.564752 -2.5426702 7.343338 -11.721639 -2.9813118 -4.1492677 -4.2531133 -6.6228323 0.7090314 -4.0895643 1.2250187 -0.2770661 3.741519 2.5223303 7.4855165 0.6248615 1.1484928 2.9413266 -0.71119905 2.9044886 -1.1048578 -3.5408583 -3.251463 -9.492801 -8.371525 2.2837563 -3.5583055 -3.0083122 3.442794 3.9851866 -3.3422074 -3.6925573 6.3034687 7.7301435 2.6506991 -1.7373604 -2.0226064 3.9889424 4.173528 -5.921961 -1.4382223 -3.6567085 -3.4241138 -0.7540072 -6.2077317 0.2955588 -8.800005 -5.6005106 -2.0909717 -0.6686661 2.632119 3.0390148 1.4102843 -2.75255 -2.3254147 9.806634 11.196992 -3.6636577 1.2285697 0.6164049 -6.8374643 -4.4735293 -11.0015135 -5.3972406 -5.667176 4.295688 1.8390425 -7.727424 -6.0494785 -0.933251 5.3340583 0.72761667 -0.0044016093 -0.49811348 13.8543625 -1.229228 2.5099697 -8.819601 3.055212 -3.5751777 0.7170043 6.2062	Strychnine is a monoterpenoid indole alkaloid that is strychnidine bearing a keto substituent at the 10-position. It has a role as an avicide, a glycine receptor antagonist, a cholinergic antagonist, a rodenticide and a neurotransmitter agent. It is a monoterpenoid indole alkaloid and an organic heteroheptacyclic compound. It is a conjugate base of a strychnine(1+). It derives from a hydride of a strychnidine.
5328940	-2.3813968 7.072432 -4.0704064 -5.8997226 3.0220878 -5.3539586 -16.476252 1.4666054 -3.013984 -0.3391503 11.327312 -11.5265255 -2.3684323 15.993224 4.7177 -1.5864688 9.420607 2.9169884 -17.807732 9.991656 -5.556135 -0.25923884 -3.2809515 -11.893382 -2.0702758 0.49231893 -1.7748439 15.343142 -4.107706 -5.36821 3.1027398 -2.0580752 6.741361 10.181491 2.3223405 5.553069 3.6111083 6.993527 0.87044257 -6.5942407 -5.2347136 -1.0513394 -0.40583274 -8.363019 0.2099133 -5.5444765 11.513615 -11.986322 2.6925225 4.0999603 9.224701 -1.7912891 8.227542 4.235403 -2.9592884 2.2231479 -4.9846225 -3.2321608 -9.421308 -5.6455665 -0.021298304 -1.8176625 -3.1522002 9.906649 -0.21081862 -0.83693403 0.4546751 0.6100054 -0.93465525 7.280027 2.4473221 2.3703973 -2.9609144 -0.8308843 -6.12467 0.8845146 -4.195506 14.26083 14.962807 14.339255 -1.4566151 -6.987386 -1.258981 5.5222583 1.1280582 -4.623766 -0.67206866 -2.2646356 19.441565 -4.762705 -6.038551 -8.374384 -0.76429194 0.56957394 0.95612663 6.6224217 -2.0890408 0.86397636 -5.8067102 5.5808496 2.4561086 -8.194534 -10.287687 -3.3199124 0.7165669 4.4942408 2.5637977 -7.7764235 0.22960898 7.62194 -4.706941 -3.6485667 -6.7207456 -3.3507369 13.015551 -6.750229 0.7180345 4.8449035 3.0946324 9.126645 7.2447557 -6.410845 -7.417854 2.2137759 11.661576 -12.807718 14.492511 7.8948975 -2.167482 5.3597035 5.9964333 -3.5386317 -16.353346 9.668235 15.10945 6.136725 -0.76612717 -4.0720625 6.1739798 10.001745 -4.9940233 -2.0154278 1.7735133 3.2821941 10.57693 -12.621409 -8.399852 7.996376 -11.729474 2.3378992 10.067057 -3.3792944 -12.484655 2.4772666 -2.311804 2.397992 7.0572443 2.5526986 2.9984026 -8.1041765 -5.16563 -2.4973774 -12.726797 -3.430368 8.401004 -10.952693 15.806731 9.052028 -4.411418 -4.3132415 -2.1127555 -0.8931438 12.503156 -7.7607617 6.4801393 -4.8558264 3.807996 0.62357205 -10.4303665 -0.23311964 7.9892335 1.9771626 -3.6113186 -4.2649693 9.565904 -1.2371544 -7.8399253 7.719964 -1.4580263 4.085913 12.432409 -3.489487 0.1298252 -2.1083677 -7.590628 -3.195906 -1.237895 -5.411482 2.2598126 -1.164538 9.445372 -8.347825 4.2473693 1.181175 0.677619 3.9557793 -2.5351872 -2.5093524 5.0996222 4.3012786 -5.009239 9.6342535 3.8024487 2.5591578 9.537486 2.1653993 -1.1088878 3.5515177 -4.7209206 1.4874257 10.982524 -13.810481 -10.0541725 -7.0121136 -9.174354 -1.9602329 8.026684 -10.554837 2.5128944 -3.6102753 -0.07930368 11.530173 1.9440317 -4.5141206 -0.85621727 4.273678 -0.23785642 2.8159454 -0.3094456 1.8911566 3.4546876 -12.247006 -5.6001925 -0.39574343 -2.0312107 -1.2622792 8.190531 1.2268797 -8.164054 3.0845852 4.514392 7.5837927 15.547336 -2.3517604 -9.827036 -1.0526147 5.9800353 -9.15292 3.3604703 -12.179546 -2.7815409 -4.4957366 -7.772206 6.554865 -7.2174687 -1.570603 -4.9760118 1.9574635 2.728846 5.9196477 3.4630556 -6.3643804 2.6096997 13.978681 19.777117 -9.13118 1.1137098 6.55739 -3.0181336 -2.1350646 -15.980427 -9.377273 -12.620786 7.157039 8.303708 -2.4719248 6.176261 -2.8192248 5.094222 -4.461471 2.786825 3.1170309 12.976079 -7.59083 6.548502 -7.623108 -0.057340316 4.1781716 0.39452702 7.0321827	Bosutinib is an aminoquinoline that is 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline bearing additional cyano and methoxy substituents at positions 3 and 6 respectively. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It is a nitrile, a N-methylpiperazine, an aromatic ether, a tertiary amino compound, an aminoquinoline and a dichlorobenzene.
132282053	4.1763196 8.782457 4.2439504 -13.540784 1.7950158 -8.560375 -6.213127 8.224157 -11.030784 6.8776474 11.712613 -12.325361 2.916607 -4.055422 -1.4985151 -6.5378304 -0.3085016 9.321757 -17.006226 -0.11968977 -8.462844 -6.435778 0.04049334 -20.652117 -5.041459 12.422428 2.7675517 14.486292 -9.385563 -9.598341 2.7462866 -9.157436 -2.4725826 9.790225 13.929976 10.776072 -7.2576404 20.990568 -3.9823103 11.37721 -2.0033593 -16.01645 -1.2657927 -3.1615753 -15.855865 1.0775627 -3.9452574 6.0885153 -2.378155 11.150619 11.622212 7.2691793 10.8798895 8.85709 7.1569843 -11.677367 2.4179695 0.1274792 1.2411835 -6.9218497 -2.1296453 -17.511635 2.9352727 20.458643 9.18735 1.2878041 0.46701658 -2.3492384 5.276109 -5.730492 0.5298028 -2.5669906 -7.980318 7.980468 -4.1147676 2.1887872 -3.0053248 10.138653 3.1288755 2.5612755 -11.842178 -1.9093447 1.9219605 13.428554 3.6099865 -1.2784069 4.318718 3.966584 20.569551 -10.192814 4.696322 9.1823015 9.71748 -2.6125433 1.1794487 -0.69416726 1.0615826 1.3977802 7.1508207 11.682147 8.800096 7.087599 -8.758871 -1.8079265 -12.398905 8.071424 0.9474558 4.216289 6.6651564 13.942979 -9.354065 7.0968504 -14.677326 -4.517168 1.7692715 -1.796485 -6.234373 8.60261 10.330407 16.709782 19.897442 6.1132493 -7.883256 0.35563388 8.871318 -25.684353 12.535153 19.568493 -0.68614864 11.615175 18.717453 -10.590119 -6.698155 6.9329977 12.113746 -6.3130274 6.2887263 3.0033925 22.537603 0.12628444 -10.059478 2.0010867 3.2186306 9.053208 17.805557 -25.814043 -8.267319 17.568575 -14.985271 1.0320063 3.5597336 -1.3303103 -12.740259 5.922737 -7.9392605 4.619611 7.6894517 16.758926 24.668686 -2.6473 -17.155937 5.053712 -8.223398 -12.322643 13.588022 2.4637277 9.26043 14.6812725 -7.5935507 11.986946 5.3447175 15.663247 -2.3505301 1.4427722 -4.813565 -0.29889852 23.221104 9.674456 -20.049622 -21.026405 1.2868371 2.925938 -8.634022 3.1996171 12.513188 7.7924805 -3.4008358 -0.412566 9.112187 14.809692 4.1348495 21.028328 -4.383884 -2.383283 0.79993784 3.9401822 3.4566066 10.544892 9.425295 2.6659575 -7.7288976 -0.84383804 5.694452 4.717653 3.6983473 -12.070327 0.6621624 -1.1366596 1.8369347 -0.15228975 -6.2903643 -0.106401 9.225551 -15.426103 1.0912286 -1.4825163 -9.441812 -4.4617367 13.624311 -6.779796 -5.554128 11.727313 -7.930041 8.37338 -28.949629 4.721877 -9.782003 0.35634553 -10.624403 12.828582 0.95336974 2.3452568 -7.8819704 -7.46944 2.628024 -0.7313997 17.109386 -0.14867313 -9.240768 -1.015785 -2.2777884 -5.481987 5.9339967 -4.8978004 6.362276 7.439961 1.750005 -4.5183587 -7.5410743 15.400996 11.174089 -0.5992381 -1.2814924 4.7624164 3.91834 -7.7831388 12.298296 -10.479472 -11.91668 -7.249941 3.953269 -9.666558 -2.902159 -6.7520223 8.740263 0.7902286 4.137292 -8.745347 13.973942 -6.058459 -8.2100725 -6.6300993 0.34057134 3.5119066 1.3761106 19.77692 -5.9239216 -4.386683 12.522263 -6.970223 -9.572602 1.9449615 -4.4888597 -1.4101682 15.824463 8.233812 1.4902508 -2.0087237 12.181081 11.091711 13.241191 3.7677023 10.503038 -1.9585824 5.696818 -10.464649 7.707398 0.633445 6.249688 6.8727517	N-octadecanoyl-(4E,14Z)-sphingadienine is a N-acyl-(4E,14Z)-sphingadienine in which the N-acyl group is specified as octadecanoyl. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-(4E,14Z)-sphingadienine and a N-stearoyl-sphingoid base. It derives from an octadecanoic acid.
23728495	-0.24848863 27.860905 10.054043 0.3274551 7.370407 -55.955338 5.92171 4.584851 30.538952 12.010654 -0.09885913 -17.645796 -25.077293 21.125305 11.5142 -7.095672 13.8597355 -16.147717 -68.56151 32.85703 -19.773724 -38.50821 -30.729727 -17.734959 -29.621813 12.275648 3.046522 20.045927 0.9803994 -15.669364 3.4889863 -2.1220374 8.758653 26.17154 50.385914 -1.0322703 -12.717818 32.995316 1.608876 -0.05969006 -31.730833 6.274583 -9.21438 -0.21531028 -16.045738 1.5759317 -2.037411 16.78792 -3.279105 51.33055 21.76273 -7.465142 25.346218 4.4768143 41.27298 -3.2361667 -10.08543 20.316908 -13.44967 -10.321412 9.27416 -22.281126 6.446389 22.814558 -13.453136 -1.0692213 8.175487 10.08462 -0.07779518 -18.338617 2.196959 14.640469 -28.59575 15.953895 2.07991 -12.720955 -43.193142 33.458344 -2.9981005 8.167449 -22.795057 -20.10415 -12.443936 8.144495 10.072292 -4.1373563 27.448748 10.148429 24.968643 -12.214748 -3.5142179 -0.6962752 0.92191994 4.8726506 -6.9422092 -13.638763 25.552315 3.1114557 6.965375 -4.3612 29.040182 5.7101493 -35.73591 -1.2276986 19.710783 9.654317 4.9708266 3.8101842 8.190631 17.83562 -20.980791 16.066065 6.2061386 -4.127654 40.15161 -23.224897 -10.94248 9.751627 29.056879 22.419628 30.476957 8.800431 -41.801914 -6.9140654 13.968338 -56.284077 45.88519 23.88176 -30.512861 25.329973 6.7685366 5.035143 -29.74495 42.02614 61.145927 10.528061 20.119034 -6.582399 41.47407 34.717842 -21.748484 1.5686522 9.921678 12.026542 61.78538 -21.791756 -22.335287 50.016953 -38.316452 9.956872 30.400152 12.357529 -26.966871 7.6440406 -6.8137665 22.583462 52.403965 32.26532 53.442814 -12.714923 -46.45771 2.7433794 -28.641396 -1.7810396 18.400982 -9.0488 76.65021 20.187422 -27.07552 0.26668423 24.341564 31.600388 21.833086 -10.120798 -7.7998605 0.8337243 38.548225 29.065746 -8.375948 -6.9389563 -27.434326 5.588515 -25.210802 -3.2642462 10.510249 -6.978384 13.602509 -24.011835 10.032823 -3.0956197 19.482384 21.118181 5.561475 14.507419 -1.1962035 22.49226 3.8269777 3.9038188 2.3505142 4.6145244 -4.5638084 -6.604728 19.977913 35.474083 18.219679 -2.920486 -9.328125 2.2235842 -0.4395721 25.182531 4.6503954 -6.478159 -20.478973 -11.785592 -13.852013 21.741123 -7.9478846 4.331934 18.86729 -17.407145 -9.685486 -7.5734396 -0.7409374 25.477625 -17.417774 -29.815502 -30.342905 4.192405 12.675672 10.9104 1.422816 9.957353 3.8446157 5.117286 -7.7128468 3.6153672 37.775455 -2.4893155 -33.321552 -14.024083 -7.6059623 -6.4008884 -0.6548342 -5.291887 26.088856 5.1643114 1.520013 -21.252745 -4.009034 -3.4268088 10.07401 7.8219666 -13.601719 16.640703 17.868717 25.00135 -1.6132516 -47.556488 -18.446863 9.837681 -19.303131 -16.262686 6.778319 -5.43834 14.07041 -12.935538 21.78105 9.829101 23.189594 -6.0825577 -1.2050078 5.747369 6.754382 -6.544325 42.42931 42.199837 -5.1009097 -26.860956 17.839806 14.751392 9.113146 -16.375866 -2.857242 -4.1349072 27.884108 -25.891624 -11.883956 -13.583597 29.535196 6.545792 11.590225 -17.519493 44.36784 -4.538182 13.52481 -36.889416 -8.104523 -7.535215 22.35913 13.169601	[alpha-D-Man-(1->2)-6-PEA-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a pentasaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol.
11174640	2.1841357 6.188333 -3.1724973 -4.8058357 0.7752949 -0.6946929 -4.8327165 2.3575058 -5.5307713 2.6050963 4.110538 -3.603455 3.3762639 3.911733 0.71859956 -5.4029894 1.7554884 1.2179074 -7.436908 4.3432975 -2.2741702 -1.813977 -1.636477 -5.719142 -3.5729628 0.3893144 0.84542644 3.4759288 -2.2001631 -5.495744 0.92869776 0.3498932 0.6718179 6.686025 3.3489978 3.4612963 1.070143 2.0811305 1.5199686 -0.9959492 -1.1036984 -0.19184701 -0.39341405 -0.6814652 -4.4381456 -0.89988524 6.6149035 -4.3017483 -0.5463113 0.8580191 5.8285036 2.0876794 3.877599 4.4590306 -1.0741506 -0.6384602 1.6259234 -3.6201148 -3.08816 -3.0286992 -0.46484542 -3.5933223 3.0768242 6.1002655 -2.1782053 3.6442657 0.56827986 0.2050946 -2.4442353 2.6955137 0.42770094 2.9714155 -6.796646 -1.9341156 -5.6696963 0.5408076 -5.587057 2.682119 5.4790163 6.3623557 -1.5018816 -2.807417 0.5131236 6.192178 -0.72104305 -0.40774623 1.4920422 0.15607853 9.017596 -0.7388496 -4.8087864 -4.280776 -2.0680485 2.570617 0.4986867 1.832765 2.5936708 -1.4639955 -1.519113 3.1688612 2.682551 -4.3905015 -4.0663853 -1.9711109 -0.036675617 0.5130271 0.64126 -1.6389294 -1.4480466 4.327634 -3.9643867 -2.8218408 -6.997715 -2.9834898 1.7872173 -1.890626 2.2304852 3.7709281 -0.3510828 7.06924 4.537477 -4.999139 -3.1208398 0.54928446 7.1320295 -6.8330364 10.20316 4.172913 0.87743336 4.737967 7.198007 -2.1685176 -8.525294 5.4127626 6.8999557 -1.0742731 -1.2723137 -3.8252416 4.133685 3.936944 -3.134348 0.33555156 0.95593023 3.330157 6.378766 -7.111645 -4.199999 5.4535246 -8.542006 1.2683734 4.9419975 -3.0550125 -5.8782487 2.9842153 -1.760341 -2.7153456 2.3149726 2.5880044 1.3301355 -7.1090293 -1.8305655 -0.713357 -6.95569 -1.8003234 3.2883751 -5.374722 9.069286 5.1044393 -0.8013162 -1.9520009 -2.0953512 -0.022367537 6.7745266 -0.030169308 2.3633902 -3.2620804 6.0231137 2.6233392 -5.9260354 -3.2498114 5.1253834 0.44601008 -0.5302422 -1.1145058 4.019351 1.149243 -4.6022983 3.5172982 0.08005032 0.8645674 9.527012 0.9578781 -0.7937375 -2.6369648 -1.9569875 -3.7765982 0.89830685 0.469628 2.0979638 -1.2989991 2.8116612 -7.405984 2.618186 3.0396755 -1.294554 0.30187264 0.22984187 -0.5654815 5.2353764 1.770706 -0.8449615 6.3428245 4.7093887 2.487717 5.6991563 5.3140054 -3.600586 3.7706287 -0.6669386 0.5982833 3.1735911 -5.292341 -4.4508643 -2.3095791 -7.6241837 1.7833683 4.3584394 -4.196928 -0.15087146 -0.26366413 0.27200854 5.23962 -0.44511074 -3.3792913 0.44491833 3.1972024 -1.116885 0.6553384 2.5958078 0.9290758 3.825048 -5.970387 -0.88118225 -0.8722489 -0.533501 -0.47123015 4.787578 -0.45451003 -3.6537304 3.9927058 2.5560896 4.2090874 6.2686167 0.43095407 -3.3423746 -0.1335254 5.463685 -3.2059994 2.142673 -7.0408807 -0.05997854 -1.8143785 -6.9841866 1.4516002 -0.4832934 -0.19751674 0.5164127 3.6056654 4.386991 3.081733 0.048699394 -0.08324452 4.342409 7.0904503 7.7761817 -6.545839 2.936726 5.1035867 0.23466808 -1.2672869 -4.767213 -4.1641016 -3.4768863 5.159935 4.4649887 0.20241648 3.3124974 -0.96249294 0.878412 -1.8579986 4.9761643 1.2451233 4.5856843 -2.6996331 1.7495611 -7.145949 0.50357896 4.5635056 0.4667576 0.9052985	N-[cyano(2-thienyl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide is a member of the class of aromatic amides obtained by formal condensation of the carboxy group of 4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxylic acid with the amino group of amino(2-thienyl)acetonitrile. It is an aromatic amide, an aromatic amine, a secondary amino compound, a member of 1,3-thiazoles, a member of thiophenes and a nitrile.
71668340	4.7997947 6.3932495 1.5726159 -6.1551604 -2.180635 -5.4206862 -5.1646905 3.1954737 -8.863933 7.109152 11.148714 -6.3654885 6.0372014 0.40864402 1.3514454 -5.1275134 5.5390744 5.1892514 -11.176886 2.7944992 -1.3113254 -3.8038673 -0.1256249 -10.179733 -5.063594 4.5082016 4.2219076 11.708392 -5.7047048 -7.0063004 -1.3968786 -4.5086784 -2.4556825 5.316477 11.7328615 7.547954 -0.19615169 8.516455 0.9076319 6.3591824 1.1701214 -6.4540825 -0.7766499 -1.5336123 -7.721272 3.9514737 -0.63960063 0.9835775 -3.1412826 2.311329 7.426368 5.2070694 5.180793 6.1797967 1.3597214 -4.7301717 -2.1469886 0.3567695 1.836721 -4.1947184 0.5984054 -7.667157 -1.073987 10.774738 2.0356884 1.7307886 2.0731723 0.12872759 5.5276294 -7.9521446 5.227926 -0.7601336 -5.562276 1.3665607 -1.8232998 1.3286572 -4.7428837 7.202084 3.9083254 3.638681 -4.4359307 -0.42036462 1.4945914 10.099337 2.1104562 -1.392216 -3.5499747 -0.19424365 9.545068 -6.572743 2.4622808 4.2557855 7.524059 -0.5476464 -1.9560401 -0.6242744 -0.39546382 -0.66517556 0.33890212 3.2515423 3.9032881 0.73214823 -5.595727 -1.9605409 -6.7150393 5.5924435 -1.1377352 -0.08195548 4.18608 6.3135467 -3.89106 1.315404 -11.121558 -5.0788813 -1.314577 0.95084006 -5.6942363 7.696291 5.2941628 9.482019 11.591405 -0.21304382 3.4482977 -0.027566984 7.3027697 -16.077126 8.366984 11.1948805 -3.7470534 8.29718 9.202827 -6.517984 -5.1702895 3.2739923 7.108284 -4.0780463 2.7425714 0.21719176 12.637115 4.3985796 -2.4283493 0.9966626 2.2448387 4.939841 8.215563 -15.535151 -4.963866 8.522767 -6.419908 -1.1759205 -1.636425 -1.8352532 -8.932576 2.332169 -0.5839904 0.3809375 0.6606025 7.9928765 13.591491 -2.8606992 -11.791375 6.200349 -0.588167 -5.1581025 8.174446 -0.20871659 3.536017 10.786135 -4.4083257 4.763786 0.31458598 8.426907 -0.2958565 3.986019 -1.7142677 2.438797 11.804152 3.5213556 -6.6946936 -5.5935755 2.857756 0.72829974 -6.43656 0.059536994 6.525737 3.094436 -5.586418 -0.9720779 2.1616592 6.169555 3.1449895 10.855003 1.6186461 -2.5678728 2.7820334 5.5695877 7.464534 3.4986072 5.9695244 2.2976084 -1.5948124 1.4773735 2.047956 0.7592523 1.221663 -5.450337 1.9320306 -3.9913874 3.6570752 -1.738119 -2.9731636 3.2013717 7.321336 -8.694654 5.711643 -4.414896 -1.2048793 -7.0095706 6.6228375 -3.18185 -3.0070667 10.552741 -6.94501 4.425966 -14.456045 5.3692355 -6.3688536 0.13813628 -4.345639 4.9878883 4.0930114 2.2134655 -1.4765984 -4.871235 1.6335311 -0.7429098 7.5675917 -3.8993583 -6.7568917 -6.143248 -3.142616 -1.4290316 1.1410091 -2.4124007 -0.19114943 3.8631155 -1.6643807 0.35929954 -4.6419177 9.464501 8.033266 1.2708085 -1.4519575 1.4917185 2.4678419 -5.104801 9.694204 -2.8636918 -7.4134765 -6.309332 3.9022768 -6.542245 -3.9473243 -3.8747334 1.1960288 2.88391 7.363573 -3.6965215 7.391011 -3.038589 -5.0255265 -2.2752724 1.8733473 3.5012348 -2.17837 10.580234 -1.7498258 1.6694261 5.466202 -4.68805 -8.349602 6.5519204 -3.1303322 0.70655805 5.874633 6.211131 1.8799269 -3.001495 6.723859 7.0688753 6.157536 1.6416807 3.3426404 -0.5041081 2.766366 -1.8782797 2.860514 1.5610754 2.9976196 3.4860559	8-oxo-ETE is an oxoicosatetraenoic acid in which the oxo group is located at position 8 and the four double bonds at position 5, 9, 11 and 14 (the 5Z,9E,11Z,14Z-geoisomer). It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8-oxo-ETE(1-).
86290094	5.036434 10.345771 1.3080134 -5.9486904 -3.6079538 -8.33455 -7.027636 0.39001447 -12.258845 9.497166 15.993318 -7.3371754 6.2108293 5.443266 4.190286 -4.3848186 7.652909 6.6602216 -15.14838 5.6261835 -1.4132721 -2.36378 -0.20965414 -9.22259 -7.4991164 6.068213 4.512574 15.309601 -6.0134354 -6.9858723 -1.6960256 -5.978059 -5.1732564 5.3295875 16.479752 9.305368 0.70171297 8.005957 0.6541875 5.9852114 2.7759078 -8.800146 -1.8772889 -0.96909904 -9.057216 3.7500916 0.008054599 1.1980869 -3.9619174 3.1449296 9.063138 7.1326804 7.232002 6.6396437 1.9652485 -4.875331 -3.641707 2.2967877 1.4737644 -5.989912 1.2436926 -9.921867 -2.1033814 12.319018 2.2315364 -0.12337574 3.5611684 0.9963284 6.5160437 -13.56905 7.622032 -1.2162354 -5.656286 1.0109203 -0.5506651 3.6665933 -6.543061 10.268929 4.577131 4.2708592 -3.5612025 0.9020209 2.962323 13.331473 2.720679 -1.5988473 -4.399688 -1.6117278 11.027068 -8.78075 3.4697592 2.5644484 9.779703 -3.04456 -3.3137217 0.36588407 -1.6730161 0.9190643 -0.010606408 2.8352625 4.640542 -0.18497577 -6.8481236 -2.221503 -7.42035 7.0621247 -2.9639213 1.1254838 5.452164 8.215184 -6.546935 -0.74867976 -13.75552 -7.002654 -2.0631757 3.3564446 -10.205907 9.071711 6.603261 10.483871 15.5923195 -0.5037686 5.9240556 2.0670302 11.859711 -22.01194 11.208397 14.975983 -7.694868 11.769328 10.2282095 -7.860128 -4.983649 2.0484426 9.327869 -6.652141 3.0493844 0.34924364 13.128314 5.6697545 -2.8372028 0.24778321 5.543532 5.94085 9.830713 -16.473948 -4.7205973 9.70618 -7.84289 -2.3477855 -2.1845996 -3.2018967 -12.066652 2.9134657 -0.8791489 1.1180781 -2.0378897 10.286506 15.961237 -3.4547772 -12.269583 8.658663 0.4106754 -5.3329773 10.205458 1.2172883 2.8721206 11.867806 -3.3106132 5.386769 -1.1743085 9.42324 -1.243641 4.839038 -1.1928407 4.19774 14.781203 3.5488698 -6.171169 -3.7334971 1.7379794 3.0427809 -7.595002 -1.3081723 8.089093 3.1193597 -6.776508 -2.9087029 4.7580433 7.298237 3.7975225 11.977194 3.3282952 -4.1055284 4.523763 8.757518 9.871921 3.4635293 7.8523264 2.625233 1.8901579 3.2735746 2.313554 -1.3301477 5.545327 -4.942146 1.1426407 -8.161497 4.9733095 -4.4371347 -2.8600528 4.4071584 8.457957 -10.657178 5.9431944 -4.679895 2.7628105 -9.249349 6.550594 -4.69031 -3.7608016 11.521388 -6.154207 4.531928 -16.726055 5.620343 -10.42863 -0.6083856 -4.7486014 6.4684176 7.765986 2.2731736 0.8326185 -6.367181 4.31516 -1.1615604 9.885937 -5.181832 -10.672134 -10.79301 -3.9401128 -1.5611837 1.230958 -3.9911382 -1.1729283 6.190539 -4.3323326 -0.13162033 -4.9550796 12.9645 10.667219 3.5463588 -1.595475 2.271519 5.3496814 -6.84052 11.965828 -0.3971793 -11.144382 -6.1490064 6.3356466 -6.4913816 -5.016079 -4.367331 1.908653 3.4749591 11.574579 -3.5205958 9.629134 -3.329403 -6.6487236 -1.615778 0.008307874 2.9327652 -1.9929563 14.69225 -0.15928704 4.213939 8.029097 -6.174457 -9.117106 9.518104 -4.3665032 3.7084382 8.3901005 9.031934 0.7808267 -4.8706384 9.172407 8.241655 4.9859 1.6235939 5.3630056 -1.9489923 3.408414 0.33825928 1.0438827 2.4710162 2.5517812 1.4330149	14-HPDHE is a hydroperoxy fatty acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at position 14. It is a hydroperoxy fatty acid, a long-chain fatty acid and a docosanoid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 14-HPDHE(1-).
46878586	5.2513256 13.25098 4.760936 -22.281237 0.25324982 -33.37457 -6.821981 12.7251835 -3.3458643 10.780298 10.79239 -31.054071 -4.2116494 8.207408 1.4856349 -15.4984865 -3.651717 -1.6909547 -44.33561 10.95799 -26.556437 -21.56868 -11.043231 -32.051075 -20.280807 11.036564 5.5162916 32.400753 -15.709172 -16.209688 5.3478374 -16.456985 -8.754771 21.55154 32.77294 10.311201 -15.23085 31.636555 -9.970076 14.051655 -10.401009 -16.280983 -4.3193645 -4.9139285 -28.265768 -5.7304 -3.7448077 13.200239 -0.15760462 37.387653 23.102213 3.5277836 18.503187 14.622516 19.70684 -12.00073 2.3019874 6.6532564 -4.48554 -11.357245 -2.187398 -35.064205 7.34571 37.29985 2.1155388 4.633578 9.686308 4.658537 6.968526 -9.729769 -3.092938 4.126383 -22.282028 12.837082 -7.5212603 -6.318259 -21.293394 27.346376 5.8894973 15.628568 -22.928766 -1.3003618 -4.2721267 20.045967 10.325803 -9.5159645 14.307964 7.874641 41.28076 -13.00584 1.2804197 9.879662 5.4313474 -1.5279772 -0.07743718 3.7578855 10.129815 6.6482673 3.1551023 15.508667 15.117838 9.220882 -21.851048 -2.8208537 -8.925033 11.757683 -3.3118286 4.316518 2.4223242 22.287397 -18.349176 8.0366955 -16.055042 -3.5041986 13.789392 -6.6440735 -4.924264 16.429491 20.909437 31.081312 31.704348 12.467719 -26.480286 -1.6241978 10.321826 -46.587234 35.551037 31.323801 -6.9764605 12.350966 32.314777 -13.475276 -22.78854 25.179363 28.581709 -2.572979 11.085751 4.0070467 40.99713 6.4519086 -26.174732 1.4216737 -3.0585456 11.200747 40.33487 -42.373188 -15.825419 31.88594 -26.170494 2.948078 8.730233 -1.7877593 -28.32833 15.261769 -4.682933 5.676748 24.278347 32.035667 43.840576 -3.8304336 -33.3399 7.349622 -18.594408 -21.323042 14.410523 -0.775822 39.485767 25.325508 -19.930643 10.276226 12.410086 36.69862 1.24308 3.890581 -14.325498 -6.2758665 40.720394 29.685638 -34.66349 -40.831062 -1.6069314 9.179568 -18.396889 5.5971675 19.728535 7.9695945 -4.422513 1.6557996 17.566668 26.70927 12.1493435 37.689262 -4.919355 -1.1678486 2.3730595 2.154686 6.2013826 14.237861 11.373434 7.7607417 -11.033097 -4.095309 15.765904 25.799644 7.3538656 -15.4149475 2.1965075 0.38871402 7.536373 12.00416 -4.3163714 -11.117046 -2.0213525 -19.100952 -9.442111 8.607977 -13.456664 -4.09857 20.38138 -11.700946 -11.815143 6.6435356 -13.877235 17.516434 -44.971085 -4.2757926 -21.239996 9.058072 -8.600591 25.727283 4.66327 10.683069 -8.265542 -9.837147 11.497569 1.7264068 34.62427 -0.57690763 -22.827442 -5.9709077 -9.777211 -0.23970652 11.4972725 -10.151439 17.30032 11.338441 2.35732 -15.608046 -14.9752035 7.7833815 13.6304035 3.8550878 -5.514397 9.181924 2.7162712 -1.2474257 8.5322275 -22.91466 -15.917057 1.971331 0.11296898 -15.42725 0.7709005 -8.45614 16.590889 1.0188649 8.155757 -4.332671 23.675781 -5.63983 -4.339504 -16.283558 -1.2354805 7.068353 23.539396 25.302221 -4.206839 -9.7582855 20.29912 -7.214983 -17.89428 -1.3092571 -7.98633 5.1058292 33.003994 -0.7226254 -5.0024185 -5.5774813 25.015928 13.886508 27.166626 4.817433 30.311262 -12.297291 2.3886607 -35.199192 5.515395 -2.0077844 14.374885 15.071847	SL1278 is a derivative of alpha,alpha-trehalose having an O-sulfo group at the 2 position and two long chain fatty acyl substituents at the 2'- and 3'-positions. It is a trehalose sulfate, an organosulfate oxoanion and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
50941544	3.263625 6.5793376 -2.1770632 -1.268136 -4.0605226 -3.8898227 -5.123509 0.6749466 2.3376799 6.770276 5.13648 -3.8611803 -1.7500359 10.832377 1.9058797 -0.05195436 9.587482 -1.3149855 -8.834776 3.895863 -2.1633132 -9.932332 -8.182646 1.0699428 -5.6983223 0.5011174 0.5667428 8.688365 1.1596218 -4.323332 1.7027781 -2.3123286 -1.4885504 4.7564816 7.8510666 -0.4959787 -0.52559733 4.2048197 -4.548098 -2.1034033 -4.03122 3.233447 9.503153 -2.179569 -0.84507453 -3.6447918 0.62727094 -1.5015881 -1.0731254 2.6123192 5.8649664 -4.7908893 4.4192767 0.37397164 1.6249692 6.144405 -1.8657432 4.469002 -1.1692756 0.3736691 5.808594 -3.2038116 -4.822524 10.408636 -2.7014635 -2.3713424 3.6115081 4.4957294 0.3474397 -1.6433245 -2.6384888 0.14287627 -3.9202757 -0.09871051 4.4416003 -1.4215131 -2.3238754 8.0225115 4.0627437 4.9499707 -2.9514775 -1.0054152 1.7034856 6.1230755 0.97676116 -4.37113 2.57833 -4.31231 7.8061156 -3.7200046 1.6230664 1.054811 -2.1878355 0.9873391 -3.591525 3.0264764 1.4103901 1.6364504 -3.6768932 -2.5318015 1.7088811 -6.9985824 -6.351941 0.54574513 5.3162994 3.8002028 -2.9162362 -4.637453 -2.2065744 3.3691826 -4.8055797 1.8575636 2.5452325 -1.3843958 6.284919 -3.429974 -1.1648791 -2.4594138 5.3789406 5.28784 1.3246634 1.7556218 -3.6007257 -1.2977133 5.7079816 -7.330805 5.2737656 0.9314214 -3.0754514 4.8876257 0.7516633 0.97604775 -7.8945746 1.2789756 9.723683 3.1974564 3.034541 1.8051385 5.357946 6.754858 -1.5757774 -1.5387983 -0.7390318 2.5874271 2.5429296 -3.2455657 -4.7635326 3.3978856 -4.9906254 -1.3196492 -1.0572599 -1.2535818 -8.122326 2.4286258 3.2386122 -1.4506378 4.737471 3.4345374 1.9943182 -4.1640925 -3.3717487 1.8795843 -3.3946445 -2.553787 -5.329532 0.24951382 8.752063 3.0156755 -6.200413 -4.160814 0.07567942 3.5936828 1.9634649 -1.3314943 -1.6757056 -1.2016674 0.96857446 3.8890178 1.029501 4.70835 -2.9820294 2.1770885 -6.0607433 -1.6591756 2.8608687 -1.887403 -6.272276 1.7431917 2.6594982 -0.5073759 4.778762 3.4234352 0.64202356 -2.4095871 1.28315 0.8066349 5.4110823 -1.1826365 1.999232 3.8434503 2.222679 -2.293743 2.5650253 6.327081 2.8859255 1.8446628 3.3195775 -3.2000113 4.1743345 3.6379206 2.5283546 0.8903161 -3.3810825 -5.713739 1.32038 1.0971684 1.3921704 -1.2264452 0.28782654 0.47478366 2.235687 -4.2499228 -1.8063427 1.0084636 -2.0006225 -5.203541 -1.7872134 -0.45284396 1.5972291 2.8845375 0.8987925 0.2491374 5.1870155 -2.0075424 1.0820817 1.3525765 1.863639 -0.4740205 -1.7736545 -7.805603 -3.0758755 -2.3989832 -4.9416666 0.5758233 -2.016431 -2.5536954 -0.28483677 1.9127578 -2.281292 -5.5403256 2.9786592 3.1379223 -2.2534077 2.1135395 1.4816952 4.199201 4.2935104 -3.3554223 0.8750316 0.34582812 -5.744389 -0.5714564 -3.4700823 -1.4914788 -5.1264653 -3.165816 3.4066489 -1.2809256 2.86431 -0.92720413 0.6629255 -1.0533257 -2.6930523 6.89013 3.6676586 -1.6460681 0.9397127 3.733608 -0.5285778 -3.988208 -10.221633 -2.6494217 -1.4534788 3.4362028 0.43031317 -5.1739583 -8.821498 -0.19016896 6.7914724 3.1101005 1.6445267 -1.8629061 10.9402075 3.0532055 -2.4039214 -8.635315 4.0755663 -3.3688312 1.0653056 6.379388	4beta,10alpha-dihydroxy-5alphaH-guai-1(2),11(13)-dien-12,8alpha-olide is a guaiane sesquiterpenoid with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a guaiane sesquiterpenoid, a gamma-lactone, an organic heterotricyclic compound and a tertiary alcohol.
38356809	-3.0141037 4.791061 -0.5303743 -2.4297855 -0.53603244 -10.733099 -6.9422145 -0.032311626 -2.0917952 3.6171274 11.070759 -10.568704 1.6671858 11.97976 7.7051587 0.13097042 5.6999674 -0.013256356 -13.897305 8.325242 -3.2501187 -5.2012296 0.4426012 -8.765861 -2.63503 1.6178675 1.2822412 13.236962 -2.3407922 -3.3040543 2.6842332 -3.2736187 4.7520733 6.4776716 4.226735 4.156054 1.7596902 4.1691847 1.1364995 -1.3227078 -2.8075795 3.3076556 -1.1398555 -7.0089335 3.290537 -6.3537345 6.5507355 -5.615427 2.4039793 6.289668 6.844566 -1.995389 3.9456918 3.2644093 1.3566035 2.0283785 -6.559947 -0.55127287 -2.546577 -2.860838 -3.4414237 -2.1854582 -3.8515954 5.9824247 0.078812934 -3.665225 2.5301223 2.4313245 1.9890848 -0.07673535 3.3398411 0.74369454 -2.7745037 1.6154355 -2.0256724 -4.633645 -11.120925 12.646838 8.657795 7.909506 0.46651232 -4.86146 -0.6113543 0.3757111 2.2256503 -2.9755712 -4.6426334 -4.3329725 11.697425 -4.0462794 -1.8272734 -5.2119613 2.1377661 0.4436694 1.5983164 0.57322276 2.888862 0.65276444 -4.089919 -0.93189853 2.1683793 -8.131491 -8.523024 -2.1832175 3.836886 4.1274824 -0.5015082 -6.852055 4.1374454 1.6052989 -3.8270235 -1.6099287 -5.3713427 -4.214044 9.113564 -4.655685 0.20953226 2.0160987 2.8092093 6.8682365 6.820709 0.03953904 -3.3844383 -1.8034847 9.2584505 -11.762913 8.610145 6.5478086 -7.0639677 3.8501427 1.8211485 0.39440063 -10.440425 2.2776616 11.220561 6.4875636 -0.45761785 -3.6033602 6.7732635 9.462149 -4.57531 -0.053276025 -0.91257924 3.806139 11.482614 -11.411904 -3.7868688 2.7499883 -7.2739387 2.8211477 6.9837427 -2.6603136 -14.74493 3.613973 -1.3926072 4.2187943 7.5604267 1.4648455 5.160168 -8.8938675 -8.094638 1.0594976 -1.1559058 -3.473244 9.422461 -2.21387 12.152378 8.386953 -5.2465286 -4.076133 0.6684868 4.507201 6.5431237 -1.4560531 1.4016852 -1.7814878 5.543322 4.397726 -5.0836153 1.6664689 3.624026 -1.9833816 -10.19935 -4.5045667 4.6417317 -2.9565344 -6.347676 0.5828986 0.30712888 1.5859596 3.8410556 -0.8339015 2.7928805 1.0553768 -3.9853323 2.0350468 6.365122 -3.8297763 1.7310054 0.41777682 3.562222 -5.213979 3.719588 5.515545 0.714347 -1.5440853 -1.8583229 -3.146976 5.4186387 2.7096317 -2.2526808 5.446709 1.7351639 -5.0618954 4.5799146 1.3573349 -0.88919103 2.111826 1.1753484 -3.7820845 4.499715 -6.433242 -8.072907 1.8180611 -6.802473 -2.179185 3.7394369 -0.19533238 0.73068243 -2.4947643 5.6882167 10.389436 1.3711343 -3.0246012 -3.4506023 -0.756382 -1.6878893 0.23230386 -4.280977 -3.5379062 -0.9242919 -5.642181 -3.7827327 -0.35642874 2.2765877 -0.5824324 1.2349262 -0.76309973 -3.6497993 1.2418041 2.5288818 7.7969284 2.8037486 1.7199072 -2.5089097 -1.2489693 4.1355224 -7.3957825 -1.2169397 -4.9278646 -2.2000175 -7.6906924 -4.9008346 2.0050852 -7.799082 0.8073183 1.3508469 0.9915448 1.323271 3.1481173 1.4795091 -4.8623853 1.5425056 8.657705 8.627713 -0.55113184 3.9978356 5.730217 3.225089 -0.051797956 -12.412154 -3.598797 -5.9430227 6.820073 7.40411 -5.261243 3.4481175 -1.2335995 8.02053 1.8234288 0.5064936 0.0697342 8.825298 -2.3779497 2.9905043 -5.9528227 1.2424908 -3.248242 4.0252786 7.3967624	(2S,3R)-glycosmisic acid is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a glycosmisic acid. It derives from a ferulic acid. It is a conjugate acid of an ent-glycosmisate. It is an enantiomer of a (2R,3S)-glycosmisic acid.
122334	-0.31024444 3.2956223 -0.7044698 -1.4619672 0.51515806 -2.7639537 -4.2865624 -0.03537512 -3.015811 2.843345 5.2537613 -3.77936 0.08855273 6.6974316 2.9146023 -0.29435095 3.5809 0.029787496 -7.104186 4.691351 -3.8554978 -2.6886246 -1.0589452 -4.5790544 -1.5116268 1.2647464 -0.51161313 6.943165 -0.33644357 -2.6891756 1.9683241 -1.4198247 0.72121656 4.5868573 3.576084 2.0352545 0.16024578 3.373553 -1.0231677 -0.2784058 -2.8134913 1.6549088 1.6450279 -3.0836537 -0.18096247 -4.4115 3.5886633 -2.4247985 1.0751435 4.3511877 4.1057143 -1.276445 2.9809592 1.4798822 0.51878643 0.49524492 -0.64007246 -0.34665883 -3.3100038 -0.86118966 -0.9937805 -1.07558 -0.34101945 5.220461 0.45300284 -0.8940327 0.2758443 0.9098245 0.20952497 0.2367458 -1.5421058 1.4721135 -2.7136438 0.4507693 0.87409735 -1.7520734 -4.1046257 6.5497355 3.8057256 3.6272504 -2.2511702 -2.0896177 -0.20972012 3.101979 1.2334956 -3.133148 0.5276742 -4.1547484 8.565383 -2.8809602 -0.23451117 -1.331457 -0.46140885 0.75399107 0.35768604 2.1820307 -0.22025385 0.6354663 0.3713024 -0.6345557 0.8389684 -4.1937833 -4.4821634 -0.77889085 2.9567053 2.425086 -0.7111092 -4.5560403 -0.6592633 3.8004863 -3.5524542 -2.0100923 -2.3083093 -2.1730585 5.0990047 -4.316094 1.7361693 2.0316036 1.9707189 3.688526 2.2297382 1.3338704 -2.1672778 -0.19149493 5.891535 -7.342258 5.940311 2.838796 -2.1779392 4.46772 4.420266 0.8631264 -7.344111 3.7285953 6.4834123 2.3497767 0.53630257 -0.38562888 3.7763112 5.378275 -2.9975607 -0.80163825 -1.5927769 2.7377434 3.877041 -4.121741 -2.2375221 3.0840414 -5.212311 2.634717 2.568539 -1.1461897 -7.01303 2.8638506 -1.5672019 -0.65450495 5.0518513 0.46995556 3.6478586 -6.248151 -5.253098 -0.373724 -4.20601 -2.1761246 3.017159 -2.3297298 5.9853287 4.488011 -3.825953 -1.3876379 0.3974356 2.375448 2.1935792 0.50094044 -0.1503443 -2.1677036 1.9162269 4.069835 -4.415674 -1.4481649 2.8525789 0.9096363 -3.2404222 0.119721174 3.6913176 -1.4950962 -2.061452 0.62464124 0.030877836 1.8449941 2.1269827 1.1476923 1.0346673 -0.8646524 -1.7549438 -0.51484984 2.1580546 -1.0976874 0.881979 1.1300131 3.0273616 -3.6201196 2.7698202 3.9408982 0.81488883 1.3092413 -0.53481233 0.42373586 1.5623122 3.1144142 -1.5805409 2.2881415 1.4208885 -2.1793265 2.9233708 2.2763636 -0.7632567 0.2646576 -0.89209473 -0.98561835 2.520525 -3.3250835 -2.9552367 0.52374834 -4.0706496 -1.5196348 1.2740636 -0.6374286 -0.45533833 -0.9238215 0.15444236 2.636867 0.60909355 -2.2570896 -0.444981 1.477738 0.12510514 0.38836777 -0.4355514 -1.272996 -1.0182673 -2.3513489 -0.7410327 0.15796898 -0.7945786 -0.8649936 3.1234465 -0.13993713 -1.7400937 0.34286743 1.836711 2.6667624 2.657607 1.3702618 -1.5966821 -0.11844617 3.5040975 -4.1436715 -0.2441936 -2.0923676 -2.6303976 -1.2308762 -4.7435055 0.11572902 -3.8810577 -0.91078365 -0.60096526 0.2699568 3.0664039 2.9491484 0.3329891 -3.1761057 1.1973728 3.7977285 5.2835536 -3.6648345 0.799074 1.21194 1.1219989 -1.8155437 -6.7123384 -4.257646 -3.4843419 4.1909947 3.4134638 -2.6683252 1.4387593 -1.2959671 4.5904493 0.32250065 1.5212209 -0.20345916 6.163983 -1.5746704 0.851956 -5.0665436 0.4293781 -1.572254 0.15276444 4.8084025	(1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin is a secondary amino compound that consists of tetralin bearing methyl, propylamino and methoxy groups at positions 1, 2 and 5 respectively. Dopamine receptor antagonist with preferential action at presynaptic receptors (pKi values are 6.95, 6.67, 6.37, 6.21 and 6.07 at hD3. hD4, hD2S, hD2L and rD2 receptors respectively). It has a role as a dopaminergic antagonist. It is a member of tetralins and a secondary amino compound. It is a conjugate base of a (1S,2R)-5-methoxy-1-methyl-2-(propylammonio)tetralin(1+). It derives from a hydride of a tetralin.
53262810	-3.386281 2.2264502 -1.4114493 -2.4554553 -0.22693966 -6.4880786 -6.3321404 0.8301126 -0.49169314 1.10398 8.942654 -9.238789 0.7535986 14.869869 7.957773 -1.1901293 5.7484894 0.06606333 -12.184261 6.538187 -2.1433594 -4.331189 2.3320363 -5.3862696 0.90489835 -0.6235252 -1.9565567 9.301864 -2.4550426 -2.0586157 1.3419204 -0.6542905 4.757079 5.0039215 0.48321542 4.6831183 0.06849777 2.870324 1.6239375 -2.9456115 -0.40972516 3.0203578 -1.4690044 -8.2876625 4.0358562 -4.4855833 8.672072 -5.524379 3.6907258 7.015434 5.8604317 -2.3014507 3.4688032 4.423044 -1.0696152 2.2480316 -5.528437 -4.415994 -3.9384122 -1.7450132 -3.901536 -3.0055087 -3.3637252 3.2519512 -0.07305717 -2.7018478 0.64006644 1.9428095 -1.0850835 4.1934295 3.583207 -1.9249934 -0.8485559 1.0378582 -2.684487 -3.4110665 -7.5372095 11.667172 8.471811 8.511927 0.68970376 -4.4911423 0.20141351 -0.08382542 1.4285111 -1.0370327 -2.0684128 -4.302468 10.672505 -3.6122162 -2.9941678 -5.9154468 0.6091358 -0.72593206 3.880662 2.392895 1.7609067 1.4326364 -3.1777644 0.5311395 -0.45680445 -9.0763 -6.7610507 -2.3991785 3.9498923 2.7553523 0.3056974 -6.5770245 3.1659977 -0.7656055 -4.6664248 -1.3409773 -4.1968412 -1.2901955 8.054051 -3.9323463 1.6686131 -1.1293333 1.747071 6.2839994 5.417284 0.8541844 -4.1850276 -1.3773386 8.005077 -8.358395 5.410924 4.408859 -5.8023925 2.366563 2.8235226 1.6755865 -8.671755 0.3634599 9.79858 5.955974 -2.1981635 -3.2198472 3.7327063 8.450858 -4.8954654 -2.4406428 -3.4597957 3.717636 9.8174715 -7.4788904 -1.7507335 0.2879154 -6.515739 1.8800133 8.1395645 -3.3862627 -14.93937 4.0361147 -3.540356 3.4958723 5.6320076 1.0511585 0.3906463 -8.501274 -3.7383304 0.23885791 -1.8045063 -3.2985806 10.570965 -3.275884 9.642601 6.226886 -2.4979718 -3.5362515 1.1946946 2.5303059 5.6879635 -2.163198 2.500879 -1.5376041 4.3286767 2.1420503 -4.2336526 2.3023124 4.902735 -1.5354604 -7.3076067 -3.6902254 3.5035164 -2.5135982 -7.0144014 4.2507305 0.11298626 1.9997759 3.4283066 -2.3048306 0.7679825 -0.1983279 -6.0204816 -1.2613726 2.918255 -3.8149023 -0.8697557 -1.7460783 2.7820876 -6.430823 2.2914286 3.0763924 -1.1560118 0.15230927 -2.2969615 -1.3067024 5.279191 2.730388 -2.8209147 6.664891 0.027607337 -0.8618761 3.9544132 0.9023448 -0.5712182 6.433527 -0.7185515 -3.1657772 3.3698869 -8.585179 -5.6898727 -1.8780513 -6.356231 -1.9994756 8.519304 -3.2674448 2.0496426 -5.5605593 4.3654532 10.637345 2.1869364 -3.8560388 -3.5845804 0.02508234 -2.481042 1.302499 -0.53569186 -2.3916996 1.0114038 -5.2190127 -4.5838685 -0.682153 1.2011706 -2.0143893 3.884928 -0.62722045 -3.2407932 1.103374 -0.65742177 5.5144567 6.1440797 0.2695551 -3.387647 -0.8709776 1.5176641 -4.799106 1.3085077 -7.153179 -0.6969021 -5.2469926 -5.756113 5.4148083 -6.9741926 0.7785076 -2.4445345 0.61120427 -0.3370965 5.8657575 3.5017953 -3.9730363 0.75151074 9.436147 9.949014 -3.902134 4.796649 6.390107 3.5894375 -0.8329273 -9.892203 -6.8095074 -6.490809 7.488963 6.269021 -4.5614724 4.7870464 0.08148725 7.088015 0.56616265 0.103389986 1.6958156 7.6119366 -3.294016 3.099534 -3.8172054 0.90092975 -1.4705482 1.5541804 5.563495	Pterolinus A is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a 3-hydroxy-4-methoxyphenyl group at position 3 and a methyl group at position 2. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of 1-benzofurans, a polyphenol and an aromatic ether.
5460224	3.1086228 2.0286617 -0.18411107 -0.90921277 -2.8349435 -0.7865278 -0.8920884 0.021237507 -1.5680963 1.1420087 1.1043907 -0.7816749 -0.7330662 0.10654676 -1.9529271 0.7909148 1.9706516 0.96584034 0.66282696 2.1710176 -3.2123432 -0.21129388 -2.5357256 -2.1148498 -1.9666667 1.2942885 0.67651117 2.5521991 -0.44268775 0.42630056 0.21021184 0.5312737 0.9649103 2.412104 3.2105403 -0.8785039 -0.30043375 -0.537683 0.35206056 1.5014672 -2.1964412 0.86841214 2.179771 0.6546924 0.3829702 0.49930206 0.6286515 -0.8275592 -1.8431429 0.25451785 2.179238 -0.5096563 0.06319824 0.6148357 0.66963625 1.9718468 1.1227294 1.0493345 -2.2307978 0.48425812 1.4182338 -0.8265555 -0.5564843 1.933533 -0.52492404 0.6119839 -0.066029996 1.9895464 1.168742 -1.9032458 -0.21815217 3.1373775 -1.4901457 -2.944788 0.36200416 -2.8660436 -1.5238271 2.7566006 1.7522088 1.2628095 -2.0777385 -3.1572056 -0.7521353 2.3566222 2.7651796 -2.32857 0.272882 0.005750194 3.874843 -1.5134406 0.38871253 -0.53491426 -2.1572213 2.4951458 -2.7112617 3.0396175 -1.2856584 -1.2030693 -1.3672287 -0.27794677 1.6050689 -4.2406235 -2.9125395 -0.98995256 2.1155932 -0.13623068 -2.6685333 -2.2674086 -1.7966342 2.7209623 -1.0767956 -0.12513874 0.8653102 0.84315705 3.4969306 -2.9168017 0.60106957 -0.4786735 2.4192083 1.7891141 0.25096047 -0.20814823 -2.819962 -2.1426919 2.741313 -3.2561648 4.5020275 1.4906499 0.45178697 2.3575497 1.7091736 0.62722397 -4.9264083 3.0797873 4.212618 1.1352196 3.1226614 0.3726371 2.8378012 2.2176676 -0.10578356 -1.2219727 1.1284075 3.8385775 1.297016 -1.1730661 -1.3365738 4.06819 0.1543605 1.2654405 -1.7147948 1.3012145 -1.6119192 -1.2521144 0.39456835 -1.3262743 2.7377708 0.19730966 1.6893924 -1.9258798 -2.982404 0.1835115 -3.7616425 -1.3857569 -1.9439372 -3.8271 3.9024746 1.6034029 -0.8565036 -0.56912076 -2.2217171 0.07948691 1.489085 -0.6015907 -0.026614517 -0.42796427 -1.2326317 3.0297446 -0.17410432 0.49919963 1.3950893 0.77006143 -2.474166 0.8906381 1.8002121 -2.1240888 0.5619434 -0.29811978 -0.12983677 1.1618725 3.7400753 2.9972599 2.8894475 -1.1950737 -3.0807445 1.0081311 1.5110265 -0.38589096 -0.41606414 0.17596582 0.9542582 -0.49415046 1.861089 3.3765604 0.59626496 1.9243903 1.4601461 1.2463018 -0.7914745 3.7502975 0.8555967 -0.7395197 -0.2742604 0.20402971 3.7006323 0.5144635 -0.66277057 -4.1056967 -1.2475548 1.4510176 3.0267644 -1.7431049 -1.5143806 -1.2095348 -0.9857824 -2.5871637 -0.29969943 -0.9217856 -2.10164 0.86635137 -2.7694507 -0.34642836 0.6380228 0.047511637 1.1340114 1.6284529 0.7597186 0.64197683 0.81649387 -0.7961098 0.34746456 -2.8513622 -2.9299028 0.41753727 -1.7823855 -1.0569216 1.8183805 2.3227413 -1.2392479 -0.06933726 2.9155867 1.1644399 0.1982605 1.1289806 -0.9867021 2.7958608 2.8644996 -4.2142534 0.7144453 -1.4160168 -3.3266137 0.5251524 -1.443228 0.56624043 -3.5040488 -1.2166649 -0.6607977 -0.709443 3.8510096 1.4057937 -0.61684036 1.0659039 0.71264875 2.4054735 2.3343081 -2.0719228 -0.7071685 -2.3203363 -2.841907 -1.986067 -2.9765627 -2.165207 -2.0413866 -0.69183946 0.5342114 -3.4168718 -1.4823939 -1.4371645 2.0637455 0.17171158 2.5457902 -1.3617585 2.7217226 0.017972857 -0.67583776 -3.430476 0.022313327 -1.8744818 0.78585714 1.8082136	L-pipecolate is a pipecolate that is the conjugate acid of L--pipecolic acid. It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a L-pipecolic acid. It is an enantiomer of a D-pipecolate.
9081	1.1651815 3.436009 -2.026455 -0.74609244 -0.7869688 -2.421835 -1.2522843 1.3497761 -1.626481 2.524707 0.99736917 -3.521947 -0.011923593 2.3264751 -1.7394726 -0.5730876 2.6306226 -0.8826276 -4.7672424 2.7585335 -2.9980073 -2.885335 -3.2927833 -1.9619106 -1.7956681 0.7316639 0.0642807 2.8841527 -0.89686215 -1.3459253 0.4662422 -1.1987498 0.49514383 2.3200452 2.6478853 -0.3739493 -1.5366833 2.067024 -0.9596181 1.7588797 -1.3392222 0.015089113 1.3339546 -0.42654943 -2.3557806 -2.0014448 -0.36946124 0.095122956 -1.1011487 1.6650188 2.1921213 0.12417042 0.39416254 2.1507344 0.48470354 1.8582269 0.5659343 1.0816505 0.15633893 -1.054103 -0.28010243 -1.7943374 0.49965745 4.3637366 -1.3250533 0.97102106 2.3476818 1.7543762 0.48747003 0.47830746 0.9884485 1.6767005 -1.6958898 -1.4137995 0.5075161 -1.2363732 -1.3783841 2.7196884 1.4089115 3.0358286 -3.017602 -0.8838562 -0.29566294 3.304161 1.8756521 -2.1168797 -0.06447458 -0.07329962 3.5588603 -1.3365881 -0.29109448 1.1704302 -1.6620252 1.8257784 -2.0770657 1.1311677 -0.46280092 -0.63471806 -1.3998007 0.50900286 2.113632 -0.86661 -2.5674899 -0.5163258 0.5656543 0.565429 -1.1243757 -0.41001707 -0.8013676 1.229966 -0.94693094 -1.2722474 -1.1542923 0.34937108 0.7665229 -1.5260249 0.8434638 -0.26946178 2.83133 2.0696816 -0.43403357 0.9485449 -3.1544363 -1.0630902 1.6102898 -2.0663602 2.947382 1.5877274 -1.0039794 0.40995365 2.7112427 -0.373345 -2.884699 1.2432868 4.0320783 -0.3402592 0.2849434 1.8117203 4.1414995 0.9806334 -0.75061715 -0.86435395 0.57845485 2.815896 3.5692685 -2.2711022 -1.9924953 3.1573956 -2.919736 0.6130411 -0.20419206 -0.376729 -3.6546273 1.8160275 1.3298228 -0.0037113428 3.2970831 2.7669668 1.197812 -1.1024793 -2.4579637 0.9772989 -1.456223 -2.3622286 -1.4169003 -2.10876 4.4834685 1.7131827 -0.34456778 -1.0904723 -2.1580708 1.7832733 1.0890356 -0.9998563 -0.15396854 -1.5795436 3.93011 2.6045883 -1.7334522 -1.2651863 1.9190948 0.005794704 -2.231196 -0.42976794 4.1334705 0.6010349 -2.1706977 -1.0607963 3.1686382 1.7723557 3.4082177 2.6994956 1.2633066 -2.5829315 -2.2526183 1.7157177 1.8857247 1.1677103 1.7504075 0.17673635 -1.4687536 -2.0347757 1.7640841 1.8858528 0.54008996 -0.97611326 1.0947851 -1.2550604 1.608121 1.1608105 1.5254697 0.8694416 -0.4322564 -1.4904253 1.680603 0.85478044 -1.3119345 -2.2640455 1.7844957 0.15414514 0.16858736 0.74199796 -1.4904424 1.9882439 -4.985463 -1.0347283 -3.0245044 -0.36679488 -3.0934954 2.409246 0.2084266 1.1941383 0.1638511 -1.2249489 0.72823036 1.6378864 2.3050356 -0.13678521 -0.52067775 -2.7109337 -0.04036069 -1.358473 -0.5112335 -0.5479138 0.040311396 -1.7393407 -0.2531916 -0.713189 -0.9312041 -0.66714877 2.4184918 2.302977 -1.788849 1.7475264 -0.113290906 1.4793427 3.2084222 -3.8173914 0.15186451 0.20645547 -1.1976664 -1.6200893 -0.94328964 -1.8329601 -1.6968745 -0.5186464 2.8285732 -0.1774071 2.5935194 -0.74133086 -2.3056653 0.0016049817 -0.15166661 2.2129042 1.4684138 -1.4265702 -0.28318593 0.822279 -0.456472 -2.458005 -5.602039 -2.1443543 -1.2009857 0.6253321 1.8231897 -3.0797994 -1.722719 0.3014862 3.161285 0.08142193 2.727615 -2.1023147 4.035998 -0.14704171 -1.3889222 -3.5624394 1.0815209 -1.6883951 0.9765665 3.0224679	2-amino-3-(2-methylenecyclopropyl)propanoic acid is a non-proteinogenic alpha-amino acid that is alanine in which one of the methyl hydrogens has been replaced by a 2-methylenecyclopropyl group. The phytotoxin known as hypoglycin A is a mixture of the diastereoisomers that have L configuration at the amino-bearing carbon. It is a non-proteinogenic alpha-amino acid, a member of cyclopropanes and an olefinic compound.
136661771	4.72067 13.965879 -2.4081497 -4.3615384 -4.9093456 -7.699894 -8.503031 7.3612175 1.3533906 3.7865431 13.114222 -13.7582245 -1.4384702 19.129967 3.615023 -4.881904 5.464981 -0.0569001 -18.339573 6.167926 -9.420076 -11.320587 -6.668375 -6.0054903 -7.77795 3.3926861 -0.3508691 11.163746 -5.054738 -12.784836 -0.23742801 -3.410657 1.7808106 10.172392 9.433788 8.550198 0.850847 6.532262 -5.4302025 -0.7304813 -3.5541074 0.3030855 3.1144845 -10.368038 -3.797773 4.3588686 7.675947 -1.8865192 -0.07828535 1.3739575 11.819479 -5.557094 5.9180417 6.790969 2.677742 -0.022988524 0.14986336 -3.1783152 -7.899181 -3.0276515 2.4453695 -4.934763 1.2096223 7.5282207 -3.3517914 -0.9218758 2.5344524 6.06853 -3.017855 -0.49324605 2.6827788 2.6257048 -8.535976 -3.994636 -3.988727 -1.3697553 -5.8916855 8.878301 10.418725 9.629108 -0.9046116 -8.681251 2.6929457 5.4978127 -1.2395253 -3.6507106 5.7901564 2.6638925 11.821168 -5.226207 -3.9946046 -4.575835 1.5903668 -2.0969882 -0.43631932 11.153556 4.127669 1.886879 -4.3185062 3.0785012 2.3287861 -8.385018 -9.607155 -2.4209862 1.9407908 -2.9219317 0.25765085 -1.7084819 0.6961477 5.76669 -6.6756563 -2.2386165 -5.7751102 -5.578539 12.075065 -2.6728625 0.2605495 -2.0210624 5.8877673 11.251809 8.518698 0.20603031 -13.61353 -1.0362275 7.6151233 -10.672674 13.91209 7.4106894 -0.8704957 8.321206 6.996119 0.8035511 -13.866765 3.3286002 16.484512 2.8627696 4.496004 -0.2565268 14.032801 10.755652 -3.9343567 -2.7309513 -2.7233162 6.9561486 12.234139 -9.773378 -5.0568705 10.558986 -5.7710123 -0.27106637 5.529683 -0.32114452 -21.006226 -0.7135285 0.19811988 -0.9074629 8.452395 7.7458715 5.3775315 -8.098361 -2.7505956 2.395659 -11.218448 -5.498105 4.459882 -5.5268254 12.75662 4.7701306 -5.62695 0.81827056 2.1959214 4.873843 7.0459256 -5.0841775 -0.9626434 -2.5428176 8.562933 7.9164515 1.9479927 -0.6150765 -0.00434855 -0.19605318 -7.1787653 -2.7672296 3.9228084 -4.9183145 -6.2804837 7.04702 2.7979858 1.6579235 10.163988 7.706601 -1.0020463 -3.2504265 -2.2874506 -0.5149895 1.7310276 -4.963172 -2.9859102 -2.3760092 1.319491 -4.0737424 5.0314283 6.458843 2.8385458 5.374657 1.6126022 -4.6597805 9.643035 4.85485 2.50982 6.9142833 1.3132153 5.430351 3.3537717 1.0974659 0.83657646 6.765635 3.0134618 -1.0467215 1.287224 -12.9206295 -6.5066237 -1.080453 -10.394915 -6.0278993 5.545237 -6.376907 1.3259249 -2.731914 0.45933163 11.249162 1.5427139 -3.718631 2.7675102 -5.1444306 3.2642417 -0.3177285 1.1954571 -4.6037993 3.1819804 -8.153798 -6.6113176 -2.5331998 4.4323554 -0.1491836 3.739975 4.27638 -2.1086242 1.7716278 6.10372 5.58457 7.1389136 3.0358267 -2.5755272 0.28853452 4.039113 -5.933288 -0.45667624 -6.152432 1.9134536 -3.956076 -7.0342064 4.1564765 -5.4224987 1.9376862 0.4832733 -0.8244144 3.6082342 -1.1826868 4.793956 0.69860125 -0.37204272 6.1379194 12.75748 1.7398005 5.177374 0.04120919 0.10993722 -1.9786885 -4.6409554 -5.6083393 -5.324095 4.860058 9.8280945 -5.237874 -3.5819201 1.796158 7.5843434 1.9002172 5.017046 1.1375583 13.944282 -9.572905 -0.28122967 -9.385552 -3.536185 4.44211 3.387916 4.754849	Prenyl-FMN(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl-FMN; major species at pH 7.3. It is an essential cofactor for the decarboxylase enzymes UbiD (Fdc1). It has a role as a cofactor. It derives from a FMN(3-). It is a conjugate base of a prenyl-FMN.
134160269	-3.988908 2.7484155 0.8154918 0.64767087 2.666851 -13.352012 -0.047837287 0.71107453 3.03235 6.314529 1.9930826 -9.3885145 -3.5604675 5.8975024 5.1521654 -4.259265 1.7146862 -4.003387 -19.563152 7.794383 -7.689893 -6.9663534 -6.0525165 -9.130378 -4.5766444 4.542505 -0.540503 6.487913 -6.6865835 -6.115943 -3.2200809 -1.5512276 1.3977288 10.293106 9.846846 2.5901089 -8.49112 11.883049 1.3667988 2.4682238 -5.121665 -2.531715 -1.4576523 5.829783 -8.728978 -1.6919746 1.7785398 2.4817731 -2.9311547 14.08263 5.4959183 1.6875002 10.128611 4.709954 9.88057 0.12645572 -4.876476 4.7829447 -1.5923593 -4.187156 2.4196653 -9.195193 1.2782731 6.9758134 -4.2895174 0.65298814 0.3556442 1.8468041 -0.52855873 -2.3625362 3.2373588 1.3941665 -6.491003 2.9252937 -2.0779984 -5.8969493 -11.250477 7.4357767 1.932808 4.3392425 -3.6522086 -4.8826184 -2.8110836 7.042073 1.5506077 -0.59068096 3.3801203 4.508744 7.4776473 -2.0428653 -0.6459454 1.9362323 -0.50651145 3.2628706 -0.1288684 -4.006548 8.473602 -1.3593587 1.6948367 2.8103337 2.699328 4.1249027 -9.423226 2.200902 2.654477 3.2617974 0.99547863 1.5137589 4.212941 6.380287 -10.29531 6.4145393 -1.6587996 -3.535756 3.727994 -3.2660608 -0.82156736 2.4563196 5.9676833 10.172187 10.389708 2.2297795 -9.255078 -6.383154 6.267651 -12.978338 13.137724 5.084683 -4.74843 8.561205 5.272373 -2.8018885 -3.595972 10.263408 9.679076 -1.3505174 5.172824 -2.177707 10.929431 5.7753773 -9.925686 1.2462573 4.773301 4.58963 19.90897 -4.7782807 -7.3962746 11.318712 -10.678896 1.4101717 6.451013 -2.5031183 -4.793811 1.670236 -1.6553668 4.8521295 8.964377 7.2822285 15.538109 -1.4915224 -12.105805 2.6305428 -8.052597 -0.737817 6.6111474 -1.2335591 15.87349 7.313439 -5.577947 0.6651175 6.384055 9.290805 4.4580717 -0.935356 -1.2532746 1.3741177 14.786404 9.522018 -5.2930126 -6.6988907 -3.7567034 5.6444025 -4.682908 -1.876834 5.0047116 2.1101644 -1.3717482 -4.89356 6.9346495 2.8205752 8.88055 9.156002 1.9314501 2.9110482 -2.6520936 3.8062658 1.0325636 4.351417 3.8584106 -1.164488 -5.0846524 -6.0114527 7.3988967 8.631694 2.8101811 -2.9293838 -2.6105285 -0.98959816 2.6499653 5.2050576 -3.6132412 1.4496346 -1.6263679 -3.528116 -0.14875968 6.622 -4.3666463 0.8151412 4.4491925 -6.80147 -4.989973 -0.3155496 -2.7657144 6.368906 -11.0062475 -6.3853335 -4.878137 1.2000196 0.88061607 5.5468826 1.2416024 5.686484 -0.29572546 -0.3354031 -1.6691747 1.4729648 10.363145 -0.5095005 -9.567159 -3.1914823 -0.26315233 -4.991302 1.9743168 -2.913378 2.048902 2.7802942 6.3405933 -8.482035 -3.4199142 2.585092 2.3070736 4.687279 -2.4532073 4.6947727 1.7365235 4.1135216 4.1621656 -13.100966 -6.2390885 -0.8826061 -1.034339 -6.6155148 -0.65028363 -3.0236688 1.490136 -4.3917994 5.8978944 3.1780267 8.012359 1.8492123 -2.8341393 -2.8713794 2.453793 8.401816 9.9093075 7.542807 -0.27394462 -3.529882 7.7261934 -2.9427345 -5.8862658 -4.2945824 -3.9415183 0.4147317 13.304502 -5.1692944 1.399334 -1.6704901 11.857798 5.9452567 10.426459 -3.8503222 11.550271 -1.4976918 2.9219165 -7.92559 1.0085719 0.5969574 9.055142 2.8154218	Glucohesperin is an omega-[(methylsulfiny)alkyl]glucosinolic acid in which the omega-(methylsulfinyl)alkyl group is specified as 6-(methylsulfinyl)hexyl. It has a role as an Arabidopsis thaliana metabolite.
54671719	0.6830756 3.8113825 -2.3552043 -0.43190357 -3.3442938 -4.9263635 -5.588848 -0.48069125 3.7563329 5.7266808 1.7857476 -2.8677466 -1.9619126 9.1400175 1.8079922 1.3931552 6.847907 -1.3038636 -8.77008 3.9848223 -3.6113896 -8.241277 -7.5599265 -0.5290011 -5.5993233 1.782172 0.4255414 8.528252 0.23618458 -4.5709467 2.1542013 -1.0959512 -0.3421733 3.9100578 7.9118085 -1.6549522 -0.84654266 4.453046 -5.176104 -1.3247437 -4.613024 3.4866664 6.820261 -0.9171858 0.24720106 -5.5851665 1.8968976 -1.5509268 -0.95471954 5.208738 4.95649 -4.4164453 4.851763 -1.9037944 3.081749 3.9662101 -1.9937836 4.053071 -0.8840289 1.4131875 3.5724874 -3.2976654 -3.8136547 7.9514184 -2.7012625 -1.7366507 2.8582892 5.0138783 1.4827307 -2.0512688 -3.529954 1.9728798 -3.5483406 0.13166918 3.9831145 -3.5412383 -3.6938891 6.578343 2.629359 4.4570055 -3.3328023 -0.6116971 1.4230726 4.1260824 1.1273353 -5.4111705 3.766092 -3.0869775 7.9100924 -3.930202 1.3348281 0.104745075 -1.8685917 1.5415432 -3.4929976 2.3595717 0.5137831 1.5065627 -1.309371 -2.6401749 1.5510972 -6.4382515 -7.102197 1.0418078 5.5623856 2.6923978 -3.2598622 -4.9009023 -3.4888859 3.106656 -4.4179263 1.2216783 3.3777502 -1.2262516 6.7339835 -4.352468 0.109874785 0.15690018 4.5747495 4.067057 1.6062607 1.8808582 -3.157433 -2.3966355 5.5449066 -8.879683 8.079174 1.8887286 -3.9410677 6.38993 2.5469937 1.9134481 -6.6304183 2.5387824 9.670065 2.4678075 3.4734316 1.7856272 4.609782 6.803747 -2.962933 0.54972595 -0.7099417 2.3006496 1.5557489 -2.7712402 -3.240484 3.7396257 -5.6188335 -0.0018035471 -0.021778777 -1.3121978 -6.565513 2.182909 2.128495 -1.9348898 6.369958 2.2964704 3.1284204 -3.7945337 -5.445359 1.7689171 -3.3223183 -2.3458734 -4.980039 -1.0956626 8.002003 3.1330833 -5.501003 -2.8268034 0.37440324 3.5596676 2.7113934 1.1110446 -3.4204926 -1.3487179 0.33004758 5.496879 -0.13936146 3.3137677 -3.495026 3.2421074 -6.984273 -2.2389352 2.4856515 -2.2674181 -1.387884 0.1746785 2.4589388 0.12232994 3.7610614 3.9090476 2.1284072 -0.89324105 1.805548 0.10809961 4.1539783 -0.4659233 1.7028502 3.5206137 2.714081 -2.5947318 3.2642376 6.989816 3.947619 3.302428 1.3632843 -1.4508941 1.9245198 3.8273542 1.6162827 -1.257443 -2.5157154 -5.1528645 -0.7037379 3.5439122 2.241731 -1.452054 -0.7710075 -1.0209044 1.7005957 -6.0467844 -1.4880992 1.450198 -0.0025511272 -5.705341 -3.3329523 -0.3753553 1.2121654 2.4893143 0.9742045 -0.54613227 5.0520873 -0.3698272 0.9285785 1.6411563 1.636641 0.86766577 -1.7529273 -5.492247 -3.9988496 -3.729885 -4.625552 0.98788273 -0.6257111 -1.4061961 0.014330246 2.3565629 -1.078347 -6.5305376 4.129449 2.185622 -2.453864 3.6763473 0.7746845 4.4137006 4.445982 -4.1549716 0.12358649 2.3292496 -5.1730304 0.2874624 -2.9080157 -1.4344844 -4.911061 -2.4956067 1.7530227 -2.0376325 3.406788 0.2663335 0.31136125 -2.6446848 -2.3181643 5.045437 5.539283 -1.2854688 -0.0962266 -0.019592553 -1.5010662 -2.832995 -8.680377 -3.1347027 -0.29029998 3.7601225 1.0093304 -6.228322 -7.8787932 -1.396012 7.2032704 2.9566698 0.7599716 -2.5295644 9.828356 0.10681048 -2.3021314 -8.37929 2.609693 -3.4792597 1.1319326 4.931823	Mitchellene A is a sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpene lactone, an organic heterotetracyclic compound and a tertiary alcohol.
5179950	0.009508029 0.42624336 0.8326488 -0.78993773 -0.009477738 -1.8560411 -0.9644196 -0.09739593 -1.1165162 1.4048564 1.1799173 -1.2308149 0.2402898 0.2466779 -0.13605976 -0.8395928 0.4584077 -1.1427366 -2.2476168 1.3307782 -1.9988165 -1.6177522 -1.8723094 -2.5380259 -0.69267 1.834537 0.40862587 2.155054 -0.9448129 -2.8982646 -1.7688398 -1.7440732 -0.10856892 2.9194815 1.6154618 0.6781296 -1.9181519 2.357869 0.6827751 2.6793933 -0.67335194 -0.6739514 0.88193274 1.8721302 -1.6704793 0.22858441 1.0391428 -0.583237 -0.5751539 0.34484458 1.9121788 -0.5665375 1.4291445 2.1175754 1.7961117 -0.06282616 1.5018764 -0.28279635 -0.84369755 -0.4979533 -0.525233 -1.6359376 0.383105 2.4126673 -1.0354224 -0.030728906 -0.027156815 0.095649816 -0.4566064 -0.34209436 0.8478751 1.0757818 -2.0330946 -0.8227685 -1.425426 -0.53390795 -1.3299868 -1.5423762 -0.44029036 0.0062395334 -1.2652802 -0.41824406 -0.8642049 1.2240016 0.40818763 -0.46104547 -1.1733373 1.4453418 -0.5052268 0.44539267 -1.2572229 1.8974961 -0.026534997 1.3330873 -1.0542015 0.12613396 -0.0045936406 -0.76535165 0.4450112 0.064532116 0.67882204 0.46312338 -0.062406927 -0.14662457 -1.4543312 -0.12282227 -0.03889338 -0.2999867 -0.2631708 2.1194115 -0.69916224 -0.62184626 -2.0089078 -0.17323382 -0.32017347 -0.7252243 0.9337177 0.05254066 1.3999164 0.5607585 1.108948 0.20726302 -0.41047877 -1.0934277 0.31093514 -1.2994618 2.4306471 0.97821915 -0.13096397 0.6203425 1.539286 -0.31572908 -1.4164927 1.9652696 0.25956053 0.5472839 0.1646145 0.1553471 3.0869832 0.84136623 -0.4773558 -0.325166 -0.15777314 2.2702782 2.4819627 -1.1382577 -0.06691277 1.6536992 -0.81254715 0.8352846 -0.75308144 0.417129 -1.7020545 -0.18428357 0.057043657 -0.7799686 0.29150966 0.87645257 1.7616287 -0.71725655 -3.7395704 1.0251306 -0.7665365 -1.6571804 0.2813313 -2.1310005 1.4450138 2.194871 -1.5358444 0.8918403 -0.34306896 0.5551151 0.2501941 0.87514734 0.40718016 -0.7248548 2.3760245 1.8334827 -0.18208465 -2.22686 1.7567828 -0.20264432 -0.31508994 0.66250217 1.1011248 0.06537982 -1.996828 -0.066724636 0.7319089 1.5538473 2.4748707 1.8086427 0.074303105 -1.0429064 -1.7231463 0.5748402 0.1278513 0.4194911 1.2326375 -1.3863287 -1.9497552 -0.7864211 0.64888185 2.1626089 -1.4369597 -0.77055436 0.79542935 0.61744595 1.1274836 0.7226304 -1.0663525 -0.042292528 0.18061477 -0.11900048 2.0898314 0.6715607 -2.3196635 -0.45142075 0.58027047 0.4694112 -0.23598418 0.6069737 -1.0514352 1.1937712 -3.3468432 -0.22099695 0.9290751 -0.055263877 -1.5447944 0.039172113 0.5313447 0.91603863 -1.7658699 -1.0035973 0.67005086 0.8798898 1.4587128 -0.78128016 0.22139233 0.50671756 1.6624533 0.49025178 0.67643976 -1.0456129 0.6033623 -1.372878 1.8028924 0.3567815 -0.90832174 0.025577188 1.7120397 0.23057768 -0.41612723 0.46554846 -0.3848756 -0.09618895 2.1705852 -1.7568464 -0.4200936 -0.98250186 1.6535475 -1.1118867 -1.4801419 -1.6738089 0.07323815 1.0422604 1.3684868 -0.12609753 2.7507179 -0.1193788 -0.32370365 -0.18679585 3.2793362 3.157897 1.6681598 -0.70204824 1.1341695 -0.5866588 -1.1210276 -1.7682393 -1.2911719 -1.0598893 -1.2631067 -0.28331992 1.4494314 0.32171074 1.0552096 -0.009298477 0.828531 0.10148746 4.642909 0.84297943 1.0648932 -1.3296784 -0.27688766 -1.433085 -0.6009187 0.8127564 2.4038599 0.12435031	(methylthio)acetate is a monocarboxylic acid anion that is the conjugate base of (methylthio)acetic acid. It derives from a thioglycolate(1-). It is a conjugate base of a (methylthio)acetic acid.
5354503	6.9060607 5.516646 -2.3563933 -5.847316 -6.925284 -8.333609 -7.6329713 -1.7174783 0.28997895 9.610274 7.5774283 -9.410523 -0.2748705 11.709662 1.6528634 0.23659895 7.6824975 -4.660152 -9.748493 6.9880285 -10.489982 -9.531668 -10.214718 -3.8036327 -11.912359 1.9879568 1.5809097 19.827002 -2.031357 -7.421231 2.4403636 0.70317054 -4.690984 7.611943 14.247954 0.8515741 -3.420676 5.459105 -6.9712415 1.6345099 -4.4913316 2.3127394 11.132575 -2.053689 -3.008491 -5.9108534 4.0525684 -1.0969696 -0.9208711 9.050897 7.881996 -4.4622936 6.24659 -0.73864007 3.9724846 5.2539687 3.2991784 6.067554 -2.5331163 -1.2798784 4.874279 -10.8754635 -1.3709798 14.936909 -4.659563 -0.29599345 4.66489 3.482898 3.5530055 -3.722661 -6.1264105 5.616022 -8.357912 -1.815863 3.3951547 -5.845778 -5.1884317 11.570033 4.1428947 6.8746514 -5.4460187 0.3209435 -0.91051644 10.775128 4.6331563 -10.016581 6.074869 -4.5448895 17.989742 -6.122395 3.0335124 -2.5091147 -3.1359086 2.5317626 -3.1711366 8.05313 -1.7714853 3.0250156 -4.5618167 -0.867326 1.1425658 -9.603009 -9.420457 0.11843621 3.1349726 4.534136 -10.024386 -8.939537 -7.2438917 10.146444 -10.005168 -0.6483992 0.9418048 -0.015562609 6.3397884 -5.7207565 -0.082596175 2.9675143 7.039202 9.961827 5.0490217 4.2807703 -2.9996023 -1.641237 8.012514 -14.988856 13.368908 8.339734 -4.9987135 8.942246 9.635815 0.43372664 -12.210772 3.5317132 8.545498 2.035476 4.6263156 5.7911043 12.239621 6.468104 -9.073036 0.7795328 -1.049123 6.1138115 2.1393952 -11.376597 -5.3937187 5.3805113 -6.079601 1.1404015 -5.6795826 -4.1982718 -9.547219 4.296401 6.288538 -3.8865066 5.402628 6.7983007 8.779665 -3.8712146 -9.34985 2.4322712 -6.996214 -8.493347 -11.84336 -2.516884 9.308949 4.093317 -6.9300175 -1.253148 -0.7793685 8.583682 -0.120817706 4.840701 -4.4924417 -5.0714283 2.2689729 13.229104 -6.6752267 -4.1232653 -0.71183705 8.282254 -7.8837776 0.25895244 7.4861217 1.1435477 -2.933556 1.889581 4.4076986 6.9955916 7.8721323 10.514998 5.3017073 -7.698521 4.314862 -0.27337337 8.263906 2.226392 3.0619175 4.675712 3.8332822 0.057479955 8.449683 9.963433 4.8265696 6.0202293 4.2689476 0.09502941 3.0423458 6.790127 -0.02701442 -4.828191 -6.6831346 -7.050106 0.63330114 5.4803796 0.8520987 -4.2545266 -0.2245966 1.0138955 4.407119 -5.733633 -6.2155337 1.0827484 -2.841933 -6.329921 -5.322008 3.047144 -1.8044697 9.741322 0.6685561 0.55174685 4.230129 -4.2427526 6.2260647 3.987602 5.9819684 0.61941546 -0.9399872 -8.524553 -7.2400427 0.7352892 -0.8701286 1.3244 -4.752326 0.45251697 -1.5880034 4.367234 -4.5280333 -6.337052 3.5921087 2.0775962 -1.9396439 3.0978484 -0.7480329 6.897375 6.033538 -3.425357 1.2926711 4.1489673 -5.7446 2.5830095 -5.8189898 -0.1960158 -4.547601 -1.6100852 1.5108684 -2.5100055 6.9411244 -2.1965816 -1.9172667 -5.192202 -5.190622 7.594307 10.146849 -3.7718008 -1.0764273 -1.9894375 0.024093002 -8.034874 -12.523598 -2.2922082 -0.4134137 3.9165637 3.7812018 -7.3934455 -11.451174 -2.4123435 10.7493305 4.4399266 6.0218515 1.0054835 14.713005 -4.415565 -5.2860084 -15.871255 -0.6342879 -3.1345751 0.5974368 5.732427	Beta-sitosterol 3-O-acetate is a steroid ester obtained by the formal condensation of the hydroxy group of beta-sitosterol with acetic acid. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite and a plant metabolite. It is an acetate ester and a steroid ester. It derives from a sitosterol. It derives from a hydride of a stigmastane.
70679138	2.8983622 11.428859 4.736103 -14.457215 2.4544613 -19.339754 -4.2544775 8.737098 -5.0540924 6.81322 9.66783 -18.016216 -2.6391227 -0.9890871 -0.689534 -7.134028 -1.6217766 4.3215246 -27.40307 4.496107 -14.153651 -13.572448 -5.368592 -24.764624 -10.602156 14.169308 4.0074034 17.376848 -9.566222 -11.266025 4.1817617 -9.299514 -1.825216 14.36029 20.834476 11.660045 -10.541131 25.28065 -5.529693 12.941266 -7.928445 -15.339065 -2.8221874 -2.7478626 -19.141125 -0.59656674 -4.3552504 8.945718 -1.7890157 21.503716 15.345847 6.4596124 13.692508 9.012965 14.97357 -11.489525 2.8423824 3.7019246 0.154378 -7.677277 -2.7851791 -23.275385 5.3234434 23.742228 6.771803 1.2596315 2.8281136 0.00486964 3.0542028 -8.282081 0.23076594 1.3507986 -12.692754 11.051721 -4.6949377 -0.75562257 -9.937092 14.533978 2.1086047 5.73968 -16.685335 -4.989128 -0.5575691 14.049927 6.5687394 -3.8435237 10.353609 6.4436684 25.656786 -11.442545 3.369751 8.069253 8.571707 -2.335716 1.1596463 -1.4557244 3.7596507 2.844603 5.8902626 13.056374 13.743447 8.084238 -14.073745 -2.9051971 -8.243996 9.155052 -0.5912857 6.903448 6.442426 16.791578 -12.726377 8.327487 -12.920018 -4.0750957 8.801273 -6.851098 -6.628554 10.45269 15.170668 21.111418 24.241049 9.319556 -16.90056 -0.6580039 9.407337 -34.0775 19.583117 24.284151 -5.416465 12.773311 21.474352 -9.444212 -12.251818 12.920969 20.798756 -4.790267 8.424376 2.767276 29.88334 2.7118855 -15.486277 1.3523675 4.0065846 11.443791 28.415104 -30.4803 -12.003788 23.937141 -20.223011 1.8487002 8.831483 -0.3453881 -16.416203 8.840707 -8.357316 7.309801 15.897155 21.90654 32.007977 -3.4139311 -23.094036 5.450977 -11.641641 -14.960713 15.5321865 1.9753008 23.090563 17.051113 -10.626884 11.494787 7.2626925 22.54617 0.1054289 -1.0052238 -6.6402855 -2.2777808 29.690237 16.330048 -24.985073 -26.856413 -1.789175 3.491605 -13.500197 3.6493828 13.95828 7.134416 -1.8173786 -2.7547998 11.862124 17.13841 8.246525 24.600552 -4.482064 -1.2548456 0.44798157 6.121329 2.7259715 12.4204235 10.207033 2.7465045 -9.056636 -1.2173866 8.281202 11.119871 6.0905957 -14.037776 0.24799743 0.15450497 2.4200041 3.6333976 -3.604629 -3.511584 4.2354875 -17.004879 -3.3374004 3.4912128 -12.483489 -1.8765666 16.728046 -10.024337 -6.921886 9.092549 -7.6269956 11.293902 -32.632828 -0.22709034 -14.063548 2.1990469 -10.501568 17.454426 0.7256037 4.7836056 -8.604032 -6.823287 2.811309 -1.8068467 22.699205 0.44220206 -13.970429 -2.1105328 -4.3373995 -6.000824 6.2790856 -6.1957564 12.378945 8.765699 1.7507696 -8.4094515 -8.815794 12.971624 12.17819 1.0630435 -3.9319706 9.14158 5.0812926 -2.8725665 11.250586 -17.724407 -14.245456 -3.262109 0.85414726 -11.821292 -0.9418911 -6.971474 10.38618 -0.80586374 7.2716217 -7.3675556 17.672268 -7.4961243 -7.690942 -7.3752747 -0.949551 3.9128923 10.518885 25.566725 -5.8987517 -7.6231194 15.299151 -4.6986284 -9.444902 -1.5216147 -4.8864803 -0.9181614 21.89793 4.19353 -2.3290555 -1.9681433 17.066061 12.148054 15.909184 2.7021692 19.06863 -4.375573 5.936647 -18.950745 6.847854 -1.8915116 10.5959835 9.384899	N-(2-hydroxydocosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
146170790	-6.5535007 47.08317 19.41757 -15.81226 5.915706 -97.79962 9.407666 16.222828 40.788105 22.211931 16.683727 -35.571903 -29.606066 13.61536 13.709745 -17.665926 19.066805 -23.925623 -117.55795 51.983738 -39.233086 -73.71675 -48.203 -45.554287 -46.448162 19.13172 13.920814 43.756413 -7.4187727 -42.760143 9.158534 -17.736488 10.902317 49.519787 80.06566 17.059874 -23.52676 69.98697 8.223865 13.405183 -48.36854 13.806909 -12.7868395 -8.902653 -40.283115 -1.978541 -2.362254 31.086916 -8.280901 91.045006 52.507797 -5.6485996 47.29881 23.345951 79.54679 -15.471027 -9.45238 35.761417 -20.332108 -19.232422 16.78941 -48.953186 17.04783 51.623997 -25.227043 9.38015 26.253424 9.842168 15.306509 -26.40624 5.8246236 23.027088 -63.54904 30.501078 -7.368787 -19.918863 -81.012024 55.760338 -1.1955233 19.581013 -58.867443 -37.357086 -23.907507 23.758009 26.00341 -17.055292 42.5319 25.699366 60.433975 -23.50717 -7.2192054 7.5219545 13.397321 22.753323 -13.687792 -12.539993 50.75999 0.8723455 11.876968 -4.4824905 54.254158 9.61259 -67.78807 -11.126872 10.546674 14.956301 -3.9867249 -0.20288877 12.646057 46.244816 -40.075245 21.536953 -10.258955 -6.0915847 61.762108 -34.35338 -20.651855 27.989277 53.14348 44.90142 56.479786 18.247452 -66.27818 -17.96014 36.92639 -105.33376 92.16087 61.299076 -44.83084 50.4185 24.684208 13.668818 -68.07076 81.61054 107.149734 12.297027 28.400566 -4.4447527 100.65656 57.551846 -37.17563 -1.9948726 7.523938 32.503437 119.154976 -70.12363 -35.387184 95.19207 -65.93715 13.594042 44.462654 17.483406 -62.180534 21.723482 -6.288872 34.68986 89.3998 66.83181 110.32134 -23.672415 -99.36918 4.5076795 -56.014812 -18.19434 35.675438 -19.511034 131.57028 51.061043 -61.302715 14.063192 44.21366 62.565937 37.666004 -7.263438 -18.542948 -4.898882 96.56922 68.259964 -32.561527 -33.566273 -33.785637 6.3726254 -53.117966 7.6404686 25.509186 0.57862425 6.6987534 -29.41887 23.558777 8.973515 39.773396 48.585873 14.568403 16.457937 2.1118004 30.46215 15.637265 15.312021 10.620219 9.102707 -27.108059 -12.797001 32.321556 66.423096 26.015781 -12.289305 -2.328075 1.1323543 1.3372254 39.653214 4.6862917 -16.701931 -23.343468 -26.21219 -18.459555 37.33311 -27.758768 -1.6339056 49.83142 -23.495932 -17.694916 11.8028 -21.834692 49.92123 -53.125217 -33.163853 -53.27675 21.141205 1.4310702 34.45208 2.84548 20.359863 -8.758565 -8.18098 -5.136762 8.557763 66.50496 -3.8461924 -66.5763 -25.382565 -7.1394935 -6.0533485 4.572636 -20.839785 44.680122 5.62503 6.5250945 -37.1787 -18.484318 3.8177872 28.809656 15.918864 -20.854353 22.526411 21.248766 31.26273 10.485505 -76.59782 -33.000435 9.4799595 -20.912003 -37.406593 9.264393 -16.435041 25.054321 -17.485424 31.240532 12.990454 51.257393 -23.680408 -4.5013394 1.6370906 18.469461 2.0828001 70.78362 78.940186 -19.290644 -47.735897 39.273853 21.926266 -5.607884 -15.988016 0.501836 -0.6723021 55.155804 -34.702553 -13.250048 -20.821125 57.281696 14.464986 46.40992 -31.92797 83.366684 -17.79467 24.752108 -76.859695 -14.671074 -13.611645 44.87761 31.81731	3-{beta-D-GlcNAc-(1->3)-[D-GrO-(2->1)]-beta-D-GlcNAc-(6-P-6)-beta-D-GlcNAc-(1->3)-[D-GrO-(2->1)]-beta-D-GlcNAc-(6-P-6)-beta-D-GlcNAc-(1->3)-[D-GrO-(2->1)]-beta-D-GlcNAc-(6-P-6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-yl}-1,2-dimyristoyl-sn-glycerol is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and three [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeats (where P-6 is a phosphodiester bridge and GroA is glyceric acid). It is a glycosylglycerol derivative and a lipoteichoic acid. It derives from a 1,2-ditetradecanoyl-sn-glycerol.
5324	-1.4889166 3.2672517 -4.5457306 -0.85823816 2.4037297 -6.881246 -5.8042016 2.2802532 -3.7882142 4.3209267 3.8252816 -6.770811 0.5793589 0.7116414 1.9182781 -3.619844 0.29738885 -1.5851713 -9.13805 2.896522 -3.614961 -1.0248796 -0.3539551 -3.3464115 0.71183115 -0.56529194 -1.7286329 3.578334 -3.790873 -4.385604 -1.9475068 0.16528599 1.2505192 4.799038 0.5387754 1.7805433 -2.1487207 1.694257 1.7870107 -0.12376856 -2.4346554 2.1938512 0.89755404 0.04585281 -5.074983 -1.5376251 3.7642288 -2.5831435 -3.0398002 2.821065 2.5529156 1.0573069 2.2085948 1.6073785 -1.6419245 0.9755523 -3.60724 -3.377446 -3.8228176 -2.7869506 1.8294178 -0.10119179 0.98782885 -0.67623645 -4.190904 3.0269475 1.2828674 2.3466399 -2.1363413 2.8322158 2.844914 1.1327155 -3.3920004 -0.38505244 -2.2000303 -2.0755837 -3.0193968 3.133965 5.078382 7.374005 0.81780946 -3.7446392 -2.67702 2.8428268 -0.46928224 -1.3627163 -0.91936463 0.8939757 3.9087796 -0.5394194 -1.4913198 -3.1094558 -2.9634032 1.8600912 -0.3891917 0.11595068 2.156982 -3.7541523 -3.7695096 1.2433203 -1.5707918 -0.25748318 -3.9536219 0.6035978 3.4860804 -0.79859096 1.7422391 -2.7141008 1.0044689 1.3794156 -5.555169 -0.23952913 -1.9154475 -1.503093 5.3927007 -1.0442455 5.0326023 0.8411042 -0.59952587 5.276346 1.1764919 -2.3328946 -3.8444808 -2.0607858 2.787424 -1.9280609 4.6512656 3.625156 1.131578 1.6831396 5.017581 -0.5236598 -2.163638 3.1979966 1.6863184 -0.9167998 -0.49877253 -2.204238 2.1620204 2.0935533 -0.6213263 -1.5322669 0.8914374 0.6562644 7.7591505 -1.778151 -3.2671888 4.765754 -4.945772 0.025083423 6.4471073 -3.4750185 -2.019233 -1.0710444 -1.3777331 0.90851504 3.2044792 0.4949955 0.98709214 -3.2386417 -0.5631188 -2.2706094 -2.8587692 -0.008963456 3.9456918 -3.2891314 7.5409455 2.4866204 -2.3933575 -3.001938 -0.32357767 -0.3745596 4.642806 -0.118568294 2.8220572 -1.4446244 4.391836 1.0524788 -2.4539402 -2.3839405 3.2604225 0.6345429 -2.9430566 -2.7350295 2.9836419 2.5690556 -3.3808146 -0.134917 2.1705384 0.83566225 7.7155247 1.2091169 1.0337859 0.16960348 -4.939242 -0.34817827 3.1678627 0.19433922 0.54955006 -1.7233818 -1.9470019 -8.817229 1.8244684 2.8414388 1.6015087 1.3876666 1.2252598 -0.45050222 5.2456675 3.6688814 -2.616198 5.5916667 0.8311743 1.6030021 3.44654 2.21761 -0.7122595 2.0870707 -0.7831406 -1.6662136 0.49895588 -7.3750615 -4.5970163 0.072880596 -4.8293858 0.015104413 1.7198619 -3.4190044 -0.21361783 -0.0072723776 0.26048344 6.7172084 -0.9889356 0.22493543 -1.4091195 2.7914526 1.3389839 -0.354238 1.0185695 -1.4529686 1.5582902 -2.1734133 -1.7300617 1.5924312 -3.2711987 -2.7814107 4.408525 -1.234128 -1.124737 1.8330858 1.4575336 2.299874 1.700984 2.2708607 -2.1486068 3.3675725 1.434501 -3.8237062 0.67470485 -4.078094 0.61535823 -2.3629575 -1.9721075 1.9387659 -0.930027 -2.1084142 -0.54080003 4.361105 0.49252573 3.9349437 -1.8184834 0.10766432 1.1951764 4.284257 4.8639746 -3.2891006 2.725165 2.2241557 1.8283564 -0.5117304 -3.135281 -6.0743103 -1.0097923 2.990058 3.781848 -4.2416487 3.9726229 -0.13385984 1.8454663 -1.4887006 3.6204882 -2.53892 3.141456 -1.5457358 1.0453304 -2.9257028 1.6999758 2.0093427 1.3232107 2.613341	Sulfaguanidine is a sulfonamide incorporating a guanidine moiety used to block the synthesis of folic acid; mostly used in veterinary medicine It has a role as an antiinfective agent.
10423909	0.5423868 0.09281052 -0.01734531 -2.966995 -2.9068387 -0.7025525 -1.444102 1.7278547 0.5869606 4.382303 5.148164 -4.7485037 -1.1320391 1.9012547 1.468552 -5.556688 5.3605375 -1.1338453 -8.714658 -1.3021226 0.48379868 -8.938224 -3.7371926 -1.7543765 -4.175092 3.4296117 1.6409677 10.093429 -1.5777315 -6.812932 0.8380681 -2.5839155 -0.7715474 3.3631656 6.314304 0.928619 -3.1020648 5.0351 -0.79285634 -0.84306824 0.42042857 2.479818 3.2857063 -6.0880585 -3.8466625 -1.3560948 -2.0782633 1.1804008 1.150807 4.5899897 2.4307654 -3.1539106 4.9961615 3.7151508 1.6271679 4.0532155 -1.6073161 1.3286113 -0.7074819 -2.0367684 4.9777617 -4.7318935 -0.08193269 8.308206 -2.2870393 -2.534639 4.4192204 2.8622952 4.520302 -2.3716598 -1.8327976 0.73956066 -7.7227125 0.30747095 1.8927975 -1.8646567 -2.8465295 6.5904827 2.019493 3.088069 -2.53335 -1.1265501 -2.0976632 4.4391 2.6768308 -1.0993708 0.4079797 -2.6316714 6.3495007 -2.1681433 1.0336586 2.163139 3.1815226 -0.22821583 -0.14362524 2.5360386 3.0030966 1.8033056 0.27491507 -2.0255406 1.9510435 -5.460215 -4.656187 -1.8316272 0.41181415 5.5074997 0.16229068 -4.80822 1.1057054 5.211995 -2.5427926 2.644986 -5.315477 -2.28493 3.4888194 -1.4510351 -0.7193223 0.1203653 1.8161051 7.7056136 4.21612 1.3155124 0.4961806 0.6510205 3.6967034 -11.429752 7.646201 2.5572963 -1.3249297 7.2256055 3.0897737 -1.3286471 -6.2995963 6.570471 7.6462226 0.730295 1.3760737 3.722194 9.86045 6.49145 -3.4651792 -1.1084641 -3.0126255 3.395194 3.9346104 -11.022896 -4.381512 4.0604763 -5.081955 -0.9368158 -3.0270452 0.07417443 -7.731449 3.3138974 1.9760257 -1.1850015 4.341623 6.7121673 9.833706 -5.974869 -8.134754 1.2846358 -1.137229 -5.960533 0.81439734 1.4109672 7.327583 7.4203715 -7.9547644 0.7514425 3.5120912 7.4259315 -0.5937273 2.3214185 -4.7544355 -2.6075513 4.059545 6.362663 -2.3829062 -3.8258872 -1.1726998 0.35404515 -6.53736 -0.3818094 3.722328 2.4053776 -5.99973 3.5254567 2.4936018 2.3171358 2.1871655 5.815706 0.74180436 -0.81234515 3.92186 -0.82348293 6.979121 1.0427076 2.6644428 2.979743 -2.337201 1.3112005 2.1620364 8.381622 -1.5990784 -2.3201644 3.8284113 -0.215806 1.4340191 1.3971298 -2.145792 0.06928838 -0.118495144 -9.178533 2.8988228 -1.3831998 -0.57562953 -0.93433726 3.3150737 1.2843893 2.5180385 0.5403586 -5.6004395 3.75183 -6.8721046 0.8908376 -1.347553 3.524911 0.15251078 3.7036147 1.9415166 2.3034098 -1.399498 -4.0123444 0.44047657 -0.42990988 4.689529 -1.431934 -5.3599825 -7.295299 0.3587525 3.3352194 -4.1867757 0.029804192 -1.0442241 -1.101014 0.38814053 0.77936554 -4.1165385 -1.3799287 2.7615669 -0.21977638 -2.3612223 1.1917279 1.4726602 2.5487647 3.4711366 -2.5789104 -2.771391 -3.4476137 -2.4487746 -4.750659 -1.0497843 1.9092743 1.5310836 0.7036184 0.54331815 -0.65877753 3.31007 -2.9094703 -1.2641885 -2.9029615 2.4545105 3.4355378 4.2968116 3.5844514 -1.0627888 2.2809513 0.40127283 -0.0024281926 -7.5867705 2.2013624 -2.238449 1.9534347 3.7515287 -1.8084266 -4.575635 -0.06800829 8.298919 3.7509394 6.89587 -0.42352352 8.991964 0.37354767 -1.5814143 -9.374283 2.8645666 -0.12356185 3.0605795 5.825219	Juvenile hormone III bisepoxide is a juvenile hormone that is methyl farnesoate in which the 6,7 and 10,11-double bonds have been epoxidised. It has a role as an animal metabolite. It is a juvenile hormone, an epoxide and a fatty acid methyl ester. It derives from a methyl farnesoate.
7015710	-1.46294 4.6677 -0.76222587 -8.996486 -3.0361884 -10.7378025 -1.655594 1.7216476 -5.7264166 -0.28321534 6.35002 -10.304035 1.874636 1.9174993 -0.079176635 -3.3462853 -1.0778426 -1.5874977 -10.101682 5.360538 -10.220771 -6.2272506 -1.674609 -8.125352 -3.659323 0.50482345 3.0261474 6.4219084 -3.707547 -6.0356984 1.3092259 -4.2559752 0.48282003 6.972658 3.960904 5.649917 -0.5385484 2.3271525 -1.0052961 7.9603105 -2.3099544 0.60948 -1.6370221 -4.195213 -8.113214 -2.3161664 4.478075 1.2847536 -2.170699 7.632671 8.154446 3.8878481 -0.6959973 4.729762 3.2241273 0.73652506 3.4315948 -0.079205826 -1.6499786 -2.8962307 -2.9064124 -5.3403974 6.126727 5.7738566 -6.122719 4.4703813 5.9461656 4.0212526 -1.3032497 1.2926382 -0.3748364 8.171578 -8.013341 -1.614578 -4.18057 -1.8016458 -6.634855 2.4258177 2.9681034 10.08103 -5.3881655 -3.1239421 -2.7702603 5.842081 4.1670504 -5.0987816 0.66962767 2.9099128 9.123919 -0.9390968 -1.9818479 -4.7781134 -2.6518047 4.1795006 -1.3624603 4.8177 0.68531936 2.1899157 -8.74474 1.9661139 2.3909247 -1.1164951 -4.728401 -4.2110453 2.9804392 -3.9136183 -4.636895 -1.101661 -1.7807639 4.459571 -5.612794 -8.875967 -7.5043206 0.8343756 3.5617685 -3.1435091 4.918606 5.6160865 2.5671716 6.773555 1.7424779 -0.6813299 -5.7951126 -0.2818117 6.6965494 -8.287204 10.290156 12.110844 -0.44379276 0.40969864 11.191219 1.3294678 -9.145112 4.29881 6.919902 -0.46681637 -4.5221877 -1.7377685 11.217013 -0.3118196 -3.1035705 -2.953246 -0.054829612 5.724223 10.881066 -12.374234 -1.8593911 2.793139 -6.5074244 -0.50346875 3.8103833 -4.1950145 -10.048763 4.5887694 -0.67505735 -1.0329639 5.176277 2.8038588 4.299844 -6.4543138 -5.4117293 -0.3310549 -2.4222772 -7.913156 2.4651237 -5.98168 13.081546 4.3965917 -3.6240282 -2.1416404 -3.9396062 6.6728954 3.720366 1.9192293 -1.1315459 -5.764356 11.262571 7.786758 -12.094775 -11.535563 8.281004 -2.0965693 -6.4705777 3.2964306 7.0054135 3.071837 -4.9447246 3.2668536 2.8381257 6.3593135 8.964785 4.789787 3.0365024 -7.102332 -2.1067448 -1.8488961 4.6488585 2.959859 1.156725 -2.5229661 -2.8549352 -4.8900075 2.3124278 4.661199 -1.1918254 -1.3083067 5.391652 1.8485115 6.9896054 3.5178323 2.5744293 0.85577136 -0.031645313 1.6150115 2.7979853 5.531222 -6.7636104 2.4960005 3.1822357 -0.32395428 0.224396 -2.9674072 -6.6495795 0.48164475 -10.568443 1.4593611 -0.1514604 1.6223223 -6.479914 4.1547666 2.1891074 8.242898 -6.1255608 -4.3393717 2.9787362 1.8450824 1.4717772 0.13545892 -0.20964807 0.09321827 1.1679649 1.3364366 0.47708094 -0.7288793 1.7374437 -3.9892135 -1.4848893 -1.2834454 -5.937915 1.6854954 5.9298115 5.206341 -0.29832783 3.8145204 -4.9969983 0.3662389 6.1787195 -2.0651994 2.6292078 -0.452541 0.18786748 -4.7979245 -4.201268 3.603243 -1.4110813 1.6328753 2.9314265 3.7987926 5.098632 -2.0787568 -0.11197901 -2.1829243 0.022553338 6.2385893 10.768055 -4.6333623 1.8848162 4.149085 -2.4437819 -1.4528301 -7.3086863 -2.2506325 -2.7622104 7.8377256 7.9475393 -1.0572492 1.4381179 2.0191038 4.921215 -1.8508538 9.988078 -0.90240514 7.159034 -7.5717115 -3.6698346 -8.374679 -0.81059855 -0.6931899 2.9042876 2.7314901	Val-Tyr-Val is a tripeptide formed from L-valine, L-tyrosine and L-valine residues joined in sequence. It has a role as a metabolite.
24779547	7.9829345 15.845441 6.0702915 -19.820356 5.3930187 -16.116886 -6.8622017 17.270887 -12.998957 9.328501 17.43845 -20.96729 5.2491674 -9.550089 -4.7598815 -11.9400625 -1.363667 16.18936 -26.831667 0.43024537 -15.52689 -10.620534 -0.14545909 -34.221558 -8.967647 19.149359 1.9527898 23.107965 -17.483452 -17.07353 2.1849718 -13.609241 -3.0330203 17.102764 20.067444 16.17852 -12.319145 37.77397 -4.514228 19.593304 -7.621917 -21.367725 -3.6314359 -9.559773 -29.706621 0.01503481 -5.6767154 9.820667 -3.3975465 17.34944 22.297451 10.862652 15.61579 16.563 15.909988 -19.882538 4.0939174 -3.5611274 -0.57151824 -9.780382 -4.5195184 -28.976505 5.4741044 35.237503 12.891468 3.5462072 0.8181706 -4.020075 13.460248 -4.162309 0.006627932 -2.135682 -16.343723 16.616728 -6.743887 1.801368 -6.9040027 16.331873 4.3224235 6.572153 -19.49537 -6.368261 0.15267129 19.452364 6.2179394 -1.5578426 9.885113 11.335582 33.357494 -17.35682 6.7712173 16.53039 16.425085 -1.4490758 -0.18669839 -2.4341629 8.764403 -3.170022 15.256467 19.123003 16.0824 13.854737 -15.059431 -3.258721 -24.851948 11.42609 4.732726 1.2344772 9.129954 27.0105 -13.747045 11.962324 -23.66087 -3.236021 3.7957172 -0.3995505 -6.171184 10.8053055 17.235453 24.468603 31.753466 8.8236265 -19.994339 -2.7094123 13.570967 -41.50345 24.12568 32.498886 3.6201184 20.494333 32.230392 -16.984528 -13.316839 15.282535 22.89822 -7.1016173 12.009723 8.34122 39.249294 1.3968556 -16.967752 1.7673514 0.19013119 14.324911 32.944065 -43.13365 -12.897636 32.1957 -24.552244 4.429329 10.351927 0.36849284 -20.784908 7.408731 -14.518189 11.035859 19.150557 30.685926 42.594055 -4.5690947 -31.304062 6.023289 -18.69757 -20.440075 20.943619 -0.5751597 20.836914 26.199982 -16.716648 19.242039 13.025823 24.777481 -2.48918 3.1793306 -7.6669216 -3.6116557 41.202656 15.804257 -32.74739 -35.07702 4.824751 2.9464068 -14.198414 5.611661 21.185135 13.842784 -5.067963 2.0214179 14.563804 23.419203 8.061099 36.853714 -4.674193 -3.9343262 -2.175183 3.868957 5.460959 18.763733 11.868195 3.7701786 -22.389502 -3.797291 10.88235 12.346527 4.9956255 -18.986956 4.1427894 1.7879132 2.066295 5.682517 -11.633301 -2.600225 14.104618 -24.276173 1.7312565 -1.2886474 -20.01631 -4.9181385 28.248365 -8.37027 -10.51531 17.061277 -16.970346 14.582811 -50.30547 5.767996 -15.144273 2.7235308 -18.496328 19.206787 2.6151233 7.657698 -17.702408 -14.723724 2.7790382 3.042554 33.457783 -0.11730166 -13.577513 1.7280576 -0.97963786 -6.7049212 8.821939 -8.109387 9.913087 6.511696 5.897011 -7.3945045 -10.379752 21.59033 18.302185 -2.1230993 -3.3341088 3.9222908 3.6430848 -7.1732497 18.11296 -22.631977 -17.30077 -11.354851 5.6796856 -17.22408 -1.7413108 -12.36466 17.337751 -1.8522036 2.7661498 -16.054586 21.649164 -11.485928 -14.361934 -8.439233 7.0266314 5.865884 5.881768 31.91108 -12.554199 -15.040327 18.675919 -10.407759 -13.301119 -2.9265976 -9.602657 -5.7794366 24.800283 10.250167 6.203083 -5.6563807 17.868587 13.245096 25.887644 3.8591967 18.05634 -2.5460637 10.879712 -19.5189 12.943455 -0.8001596 12.774159 15.3775015	N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine is an N-acyl-O-(3-sn-phosphatidyl)-L-serine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho-L-serine. It has a role as a mouse metabolite. It derives from a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine. It is a conjugate acid of a N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine(2-).
70678692	5.352268 14.34008 5.797532 -15.0977125 5.4586043 -21.789133 -2.666831 12.411226 -4.768227 7.8217664 11.252795 -20.985155 -3.4802532 -2.0700743 -2.2608173 -8.041784 -2.7843392 6.214505 -29.400166 4.4757195 -17.7572 -16.71189 -4.85633 -28.277657 -11.422174 18.395973 3.6162503 17.37184 -10.764901 -13.2564335 2.9664896 -9.888615 -0.8200506 16.544712 21.922314 12.198048 -11.583633 31.174368 -5.6684017 15.820483 -11.96082 -17.663109 -3.634713 -5.1005282 -22.454605 0.49749172 -4.8980913 9.709254 -2.909587 22.02525 19.770872 6.9536886 15.951811 10.8897085 19.324493 -14.611778 3.4205747 2.6129606 -1.9659448 -7.552372 -0.8172093 -26.388065 6.726626 27.385357 9.024276 1.9628785 1.2875572 -1.0086049 3.6870978 -7.3446026 -0.5996631 -0.92230475 -14.437713 14.3436775 -4.2817144 -0.3267187 -9.903674 15.1237 2.5017734 4.1937428 -18.47283 -9.355325 -1.0294527 14.326415 5.986679 -3.1313064 14.860334 9.024699 28.154894 -11.411519 4.8089776 10.295636 9.797588 -1.9973572 1.166814 -1.1286165 8.401297 0.9239729 10.6515465 15.023142 16.566208 12.01167 -16.722021 -3.1498296 -11.402583 8.764747 1.8456705 7.2381353 8.296275 20.480904 -15.394272 11.382663 -13.504399 -2.8349757 11.65164 -6.9617195 -5.0173025 10.037271 18.401867 22.258257 27.972094 9.339229 -24.283686 -2.5293238 9.513243 -35.84272 21.636015 27.215006 -3.6737711 16.266193 23.676727 -9.492694 -13.805064 15.2503605 24.82735 -4.347397 12.44663 2.4236262 33.95332 2.5003831 -15.999565 1.4603829 3.3327675 11.751537 33.1374 -32.232178 -12.286073 28.84621 -21.987728 3.7581353 12.765835 2.2229342 -18.71877 7.416875 -10.033848 9.907708 21.966738 25.402018 36.2378 -3.4828024 -25.916172 5.7420135 -16.839779 -15.326095 17.660458 0.7696372 26.29453 19.080593 -14.791555 13.697963 11.897173 25.94622 0.864516 -0.8909464 -6.345634 -1.7954292 33.85004 17.670603 -25.694092 -28.622042 -2.6058233 3.4953887 -14.557769 3.5922108 15.103259 6.7166686 0.39683 -3.175107 13.410927 17.857231 8.365629 28.894424 -4.9614654 -0.44157028 -1.7530899 6.653051 2.0592556 14.365078 8.26482 2.2614193 -13.705646 -3.2364628 10.467524 12.737642 7.5659313 -14.244767 0.46333048 2.5663497 3.360767 7.266135 -4.811392 -3.4818733 6.0535903 -16.816242 -4.025323 3.190515 -16.745417 -0.8000049 21.402584 -11.089561 -8.450537 8.360284 -9.12589 13.041827 -36.37637 -2.818468 -14.56571 0.9266632 -11.497327 17.342867 0.0055054873 5.71786 -11.422264 -6.5069423 1.2478948 -0.63087416 27.572178 0.6171883 -12.864124 0.83060753 -2.845785 -7.5355377 6.157032 -6.621791 14.88648 8.209519 3.8266766 -9.061557 -8.231892 13.05651 13.110607 -0.1932806 -4.2738495 9.886876 5.401126 -0.75447536 10.482531 -22.545467 -15.537527 -4.0486465 0.6400276 -12.551529 0.4314272 -9.017799 13.635535 -1.5407169 5.199326 -10.83282 20.183487 -8.327485 -9.231609 -6.3394923 1.7093725 2.1184819 11.356356 28.391693 -9.448052 -14.47789 17.53288 -4.6162796 -6.695577 -6.1899714 -7.238742 -4.3701625 23.882421 3.327968 0.46289867 -3.8692017 16.399563 11.539439 18.1999 1.8729267 20.825348 -3.4793565 7.5172343 -22.16473 7.9017262 -1.9000404 13.793791 12.409769	Ins-1-P-Cer(d18:0/2-OH-24:0)(1-) is an anionic ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(d18:0/2-OH-24:0).
36187	-2.8488603 4.0923443 -4.2848673 -2.9170692 3.3065252 -4.535392 -8.971118 0.5989602 -1.9814997 -3.155788 5.7480884 -5.184531 -1.4624772 5.063523 2.352275 1.5002522 1.6974983 -0.42952454 -10.428027 4.7538395 -5.8671856 -3.071323 2.6242483 -4.789169 1.8723552 0.24629763 -2.7029114 5.4131694 0.6381284 -2.7180254 -2.835344 -3.003228 7.8225765 5.508241 -1.7514503 6.894376 2.0779219 0.60344905 1.3668312 -1.5749025 -3.6177173 -1.2845743 2.0389411 -6.4384055 -0.81333727 -2.9324045 8.009632 -7.342572 -1.0064005 3.3525355 4.3504395 1.276837 7.3613605 2.9332147 1.1746664 4.3101835 -5.720617 -3.675772 -6.192218 -0.77493864 -0.038323984 1.9116157 0.31845194 3.3330908 -1.2828432 2.801246 1.0401772 4.536801 -2.7505882 4.14319 2.2942948 5.6399164 1.1318387 -1.8987925 -1.9580003 -0.9727726 -0.27277014 5.599559 9.130011 6.569226 3.5652726 -3.2944837 0.5009934 -2.5552113 -1.1117997 -1.1432596 -0.70201546 0.545927 7.979903 -0.7751137 -0.83733606 -6.8665514 0.34088156 2.3478107 0.70155275 3.1887467 -3.3426323 2.8149512 -7.2524567 1.5503621 1.6800339 -2.682533 -6.3578463 -2.70505 3.6623595 0.73963815 -0.65723145 -1.5920346 1.2939141 1.2852753 -2.4099061 -5.7619057 -2.5192525 -4.1097426 3.9333267 -3.529456 3.4067082 2.342825 -1.858381 3.4580543 2.4513187 -5.8359265 -4.555295 -1.2597777 4.6607876 -2.0731864 2.611825 2.3963408 -0.34325987 -0.39535612 2.313482 -1.3541061 -7.1128187 4.856448 6.17049 4.3629475 -1.4870938 -3.3767092 1.8843637 2.917707 1.1427848 -0.4500692 -0.3065635 -0.35462373 5.8533626 -8.722441 -2.8488088 2.9231784 -6.6864877 -0.20512873 7.121828 -3.890689 -7.5479193 0.7789402 0.51899505 0.10994662 5.8099365 -1.5444876 -4.4550953 -6.092086 1.5949736 -1.5380195 -4.7902827 -2.1259806 3.7874804 -4.3047023 10.659906 3.3911643 -3.5829449 -2.175062 -2.864514 -0.2126691 7.6561656 -3.5902548 3.750402 -4.739855 2.4634695 -5.2881145 -3.708184 0.8846197 4.6441207 1.7982228 -4.3954906 -3.6352718 5.3257856 1.7066838 -7.3393097 3.6866894 -1.9132679 -0.9627111 8.520929 -0.5850153 -0.8929999 -1.6607714 -5.940888 -3.351406 2.8462985 -3.7641478 -2.7368748 -2.5912778 4.1058507 -9.365433 3.3385777 0.113329716 1.0966241 1.8421676 -3.3969831 -1.4233978 5.0811205 -0.80323935 -5.956359 8.503353 4.245042 1.6906328 4.7972927 0.40922534 -2.9073765 0.09843767 -4.024855 -1.4548498 5.1622624 -9.978202 -5.6254787 -3.0528872 -2.5983274 0.18121426 5.8239064 -9.412403 3.4469457 -4.3412623 4.9941025 8.402599 3.9169781 -0.5003785 -3.0053327 0.70614785 0.2943354 0.94889915 -2.002418 4.77905 -0.91738164 -7.731752 -1.6141618 4.498277 -3.662495 -2.146836 6.514041 0.97481585 -5.8176556 -0.32330278 0.18667564 4.532102 3.9319463 -3.0678365 -5.0961065 -2.6510723 5.0783634 -0.22782259 2.059273 -6.4170666 -0.245352 0.17450742 -3.9083393 5.7069736 -7.6772676 -2.4330184 -2.6778631 0.18511909 0.7418229 4.309863 3.3119204 -4.441388 0.8341062 7.972751 10.559812 -6.4428906 2.3038993 6.4097075 -2.8496332 0.17579174 -8.890458 -6.572173 -3.4826498 6.5485597 0.87492543 1.1251355 4.2468834 -1.6034105 2.880493 -2.4677367 0.48828483 4.476132 2.2317936 -5.737906 5.975356 0.46148145 2.3607333 4.7728014 -1.4883859 2.3910358	3,3',4,4'-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at position 3 and 4 on each phenyl group are replaced by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene.
91826542	4.2622614 32.21098 -0.17940685 -50.553154 -4.30383 -56.908134 -20.33879 16.766296 -29.950514 9.157482 30.967592 -45.959293 0.87965953 -13.938964 -8.013186 -24.906784 1.3404499 -3.1698391 -39.00828 26.47018 -47.205505 -19.86389 -24.94049 -39.930313 -21.95936 11.531893 27.325253 32.33687 -21.30543 -35.416744 7.4920034 -17.612568 -2.8686433 37.45899 21.84319 19.047987 -1.8150101 17.315865 2.5509136 45.077316 -20.198927 -3.6287098 -5.3707867 -2.88307 -51.516804 -8.460317 7.975868 7.4540267 -15.389764 33.6064 35.196903 16.250248 0.2014811 21.394949 21.774916 -3.809651 26.6804 6.5373588 -14.090821 -14.174341 1.5170649 -21.462221 34.332222 21.844746 -32.346535 23.580536 24.649223 19.068132 -1.518986 8.437198 -2.0827281 37.154606 -45.597702 -5.626856 -19.19901 -2.962025 -28.485897 2.4662833 12.867319 49.563164 -43.998802 -26.325377 -20.991034 42.923435 29.557028 -27.356352 8.270309 18.209656 43.652752 -3.2345612 -6.439547 -4.8987803 -15.599586 28.867767 -10.406375 16.518661 -3.116221 -2.2712877 -31.626804 12.8972845 11.327889 1.2362764 -29.95728 -21.668222 11.51473 -21.098108 -19.466602 -9.079657 -10.526308 42.701405 -31.469786 -32.162262 -32.81626 14.617589 24.450974 -21.768728 15.975539 32.635647 17.659904 36.833088 15.344581 -6.288332 -27.766846 1.3480475 34.111225 -48.64777 64.052734 56.57443 3.750555 17.680452 62.766926 6.350715 -47.248035 46.242905 39.38345 -12.748487 -13.463767 -7.6953287 60.182808 6.02053 -8.825583 -23.753075 13.998806 36.05836 48.613277 -55.433296 -11.343443 31.870028 -39.771095 -1.243217 15.864418 -4.2315693 -28.24758 13.04313 -6.4242444 -9.525587 34.36944 18.622261 38.781704 -28.810987 -49.440186 -4.1329117 -29.59655 -38.812374 11.159614 -42.982254 70.15861 22.712652 -25.854458 -3.2822747 -26.742243 24.899223 18.875597 6.438954 -1.4894931 -25.658625 51.140213 55.21386 -63.496777 -66.65406 40.872665 -4.6300964 -25.014954 21.61961 36.668827 12.984995 -17.320604 12.461128 17.068636 36.266655 52.456425 31.398245 13.620345 -31.676384 -22.241909 1.0683665 20.666183 15.562458 10.97632 -5.2363763 -10.971352 -30.081253 12.059574 29.505327 -4.0353646 -5.1341863 34.660156 22.737162 25.324701 33.059273 15.148065 3.2304237 6.2901344 -0.06656516 20.176945 27.695631 -38.070568 -4.222947 10.355543 5.12939 15.9928055 -1.263125 -28.096195 2.9988456 -49.736694 4.012198 -10.110464 4.2589207 -38.01114 28.653664 -4.2210693 13.290288 -40.827625 -16.375952 23.47212 22.032957 22.54999 0.11359227 -0.7799424 5.354813 19.140884 0.84665954 -11.434132 -6.2317033 4.5148554 -23.264542 -0.040003803 -2.2767751 -31.70432 16.30926 48.823555 22.524218 3.4659648 20.196507 -21.729149 13.096786 40.06339 -21.672245 15.991276 -13.249073 2.6833577 -30.062647 -16.75396 7.2707734 2.645225 4.0818233 10.797088 27.499079 41.075768 -12.591644 -11.59182 -2.1828244 11.301283 26.809002 49.165817 -22.705006 -4.62354 4.228695 -22.449686 -10.505811 -31.805788 -3.417904 -10.529379 21.614939 36.98714 -5.8677387 4.123018 4.5002894 19.298887 -19.845293 54.21029 -8.526246 33.179375 -25.015108 -13.705755 -44.780544 3.752975 -0.5112114 19.601254 20.586823	ENPAVHFFKNIVTPRTP is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Ala-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the valyl residue at position 86 replaced by alanyl [MBP83-99(A(86))]. It has a role as an epitope.
136032507	-0.6769816 13.626427 1.3193188 -1.4708036 3.4736342 -23.25631 -0.03199245 8.09785 13.747605 6.675133 7.4851317 -10.648312 -7.735922 11.495088 4.7706475 -4.5369735 4.8849506 -6.58481 -28.719273 11.970723 -13.128558 -19.12398 -17.209494 -6.2616186 -12.062477 1.6104105 0.32160643 10.312994 -0.2107758 -12.193811 2.4265304 -1.5884038 3.8228114 10.83834 19.628628 3.678861 -1.0151218 11.7703285 2.8664522 -2.6625853 -9.190345 6.17584 -3.1197584 -5.0421705 -9.471675 -0.20403147 3.5645697 4.307032 -0.048105657 12.626439 15.91895 -5.3573666 11.195129 7.145517 17.43477 -4.8375654 -2.5388217 2.6860745 -9.2610035 -6.051085 5.440656 -5.628235 6.47105 6.074424 -8.61633 2.7063344 6.774505 4.8586364 3.1139219 -3.3138287 2.282939 4.500572 -20.081089 2.5047534 -2.729313 -2.615582 -20.719608 11.417796 4.8744965 5.873531 -11.492202 -11.353222 -3.3288536 5.835896 2.2693555 -3.1573048 12.634782 5.3787584 11.08103 -6.8937283 -5.0122766 -0.21563157 2.8786058 4.0690503 -8.509483 0.53357345 12.791193 -0.675579 2.8468194 -2.584069 9.41549 1.1288937 -16.33204 -0.7894285 6.816384 -1.5649055 1.0886112 -2.608942 2.9824443 13.995154 -13.805951 -0.1778101 -3.8123357 -1.8948747 19.53646 -5.7903323 -0.5886897 3.2479687 14.580211 10.08465 13.889464 -0.084323645 -20.631151 -2.9047618 12.505916 -19.801264 27.004997 11.734247 -7.30609 15.610671 5.140478 5.8373613 -20.77279 19.718676 26.804905 3.1161742 8.809482 -2.5194614 23.239376 18.514862 -0.72534144 -5.8416348 1.6398141 10.940698 24.876038 -10.775906 -5.1265445 24.700033 -18.284224 0.25339103 11.594074 4.8034825 -23.108286 1.9687403 -0.4053687 2.76194 21.265947 13.694281 19.43375 -9.40463 -14.977818 0.905072 -19.768959 -4.7125897 7.146214 -11.142391 29.392456 11.00261 -15.232048 -1.5870197 8.850031 9.366961 12.406065 -5.505048 -0.6456491 -4.559672 17.83418 11.334336 4.5554547 0.06468205 -7.400364 1.1540731 -6.9262524 -2.9832397 6.3303456 -5.2997074 -1.130948 -4.0929046 3.2761593 -4.361752 13.9597225 6.9485955 3.3380296 1.3360726 -4.9626274 4.8458414 1.8139818 -4.098337 -2.4042687 0.2491016 -3.9638457 -8.278185 8.424861 16.865988 6.0596523 4.8486977 2.0416436 -3.7702026 7.3297925 10.047956 3.1541576 0.7225249 -3.9166439 5.505063 -3.0614712 10.999088 0.800925 4.777378 5.8012667 -2.7804568 -2.6885395 -10.238546 -6.885138 6.0613155 -8.890674 -11.69017 -6.621328 -2.8733563 3.4396439 0.02269417 -3.3564966 7.1704903 -0.93700683 -1.3750912 -1.7556608 1.2407097 12.445982 -3.0461593 -7.47891 -6.219783 2.865035 -4.468185 -4.2532387 -6.2890058 9.5757885 -0.54090357 4.14617 -5.751437 -1.4699513 -3.3877957 8.42171 5.869216 1.6009227 5.254817 2.086702 11.076166 0.14130983 -17.82244 -4.6975303 -0.17735393 -4.55061 -5.4795704 -1.5367057 -0.024309367 2.5037677 -3.1345713 3.9848948 6.206084 8.675693 -3.0384586 1.5236697 4.171105 7.928779 -1.7959498 18.177202 8.916844 1.5402042 -10.482586 4.5706754 6.661665 1.3170983 -6.4947987 -1.0701191 1.4960327 9.356544 -11.987841 -3.4352682 -6.5733085 8.59114 -2.7724226 8.817316 -6.125556 17.218575 -7.51124 3.2793097 -15.631018 -6.937919 1.1392101 4.6452227 6.335032	GDP-N,N'-diacetylbacillosamine(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-N,N'-diacetylbacillosamine; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a GDP-N,N'-diacetylbacillosamine.
86289273	10.570697 21.967539 8.061941 -12.106005 6.6486983 -25.619835 -7.2446947 18.25233 0.861338 16.558037 22.513956 -16.799356 1.4965755 6.437026 5.7958755 -13.379465 6.1252046 3.7537982 -35.81251 11.31876 -22.278557 -18.746653 -17.383598 -23.786701 -19.104523 11.814764 5.2994833 23.886236 -11.955401 -18.42389 -0.8195331 -5.0984244 1.0498112 18.384825 25.60685 12.075297 2.17656 25.460638 -1.1295801 8.72409 -12.605964 -7.0917616 -4.657791 -9.372781 -21.793669 2.933434 6.8314424 0.79643404 -5.1286225 9.342795 26.568817 1.4510058 17.382723 13.389881 19.744707 -10.639478 2.3834255 -2.1551807 -8.135265 -14.204759 5.119082 -16.841972 7.9934044 20.47679 1.254663 0.22399208 7.392192 0.588724 8.345017 -2.7563052 1.877095 5.2770486 -22.19213 9.702654 -3.491798 3.8233268 -19.682774 11.6823 8.471735 6.6582465 -12.242481 -10.473385 -0.35982203 12.877196 3.3019137 -2.552651 12.255546 8.827434 22.628222 -13.314905 -2.2063754 3.0240169 11.366981 1.1550514 -8.472719 -1.1722584 15.092132 -1.7078997 8.46383 7.917694 12.648448 10.867599 -13.420308 -1.4511493 -7.9141135 1.1649482 2.1514459 -2.099786 11.053623 25.949188 -21.15889 -1.570212 -18.285477 -5.069902 15.336893 0.3418746 -6.3500614 3.644652 18.294315 19.170715 27.747255 -1.8423924 -23.9514 -0.38327676 15.621303 -34.518337 32.273388 23.177073 -3.260749 25.563509 19.306276 -6.1562138 -19.37628 19.91345 28.120956 -0.82944083 11.1058235 0.31910345 33.174763 16.298048 -3.6016936 -5.036793 5.0732083 18.774935 31.555351 -32.002007 -7.4667215 32.33946 -27.181154 1.7870682 14.221563 0.7746594 -26.694738 3.2328756 -7.6110544 6.129751 18.091356 25.471346 31.039146 -11.681169 -19.665201 5.9018617 -21.841122 -14.862989 15.236296 -10.855107 27.498009 18.491228 -20.783716 3.4056203 8.777425 17.61079 9.311181 -5.4409676 -0.018968862 -6.5945606 30.381443 11.402981 -5.369042 -11.894933 2.1032321 0.8445835 -9.513819 -2.9889195 15.6079 3.028817 -4.8305273 -3.429033 6.152752 4.7250824 14.429129 20.536085 1.0453244 -3.6626542 -6.2507234 7.036762 5.116469 -0.63922673 1.1256204 0.27448437 -11.473112 -10.064376 12.798553 17.869642 3.5371444 -1.0403731 3.4151685 -4.370842 14.137372 11.781939 -1.5969553 3.6841173 4.470649 -3.2635489 0.6606635 7.8758855 -6.173481 4.403495 17.568327 -2.750899 -4.6260347 -2.3263826 -12.786344 9.933627 -27.146114 -7.561436 -7.667323 -1.4758459 -2.1512022 2.4818692 -0.6902159 14.278366 -7.3064027 -9.464914 2.325789 1.2599173 24.58321 -6.5612264 -5.2776494 -6.026087 5.7550335 -2.1221964 0.6235482 -8.907701 13.2373 2.9726207 3.6532557 -6.787331 -6.090222 6.6791034 17.762928 6.693755 5.5277343 1.6282271 -0.90864676 5.115716 10.317431 -23.057743 -9.387151 -7.7547464 0.70659405 -11.146523 -4.849226 -5.993352 9.523558 -2.960379 8.076888 0.4842983 14.850402 -7.975147 -3.5791814 3.2112474 14.42121 1.0422847 20.070065 12.9066305 -1.9425076 -13.453217 5.9479723 0.15102369 -1.7939267 -5.045233 -11.862867 -0.36796826 18.115175 -3.878735 0.64892286 -9.582103 11.753091 0.93221575 20.318846 2.5971882 16.773771 -6.2805815 6.8592033 -18.107811 0.17267722 9.773773 7.02961 9.6879835	(2E,9Z)-octadecadienoyl-CoA(4-) is an octadecadienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-octadecadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (2E,9Z)-octadecadienoyl-CoA.
45266563	6.243512 21.07153 4.3568563 -8.195071 7.650352 -25.225391 -8.874778 15.359639 5.616278 10.744325 18.538818 -14.126927 -2.480944 9.905048 6.849225 -9.07322 6.030783 -1.3671174 -34.246216 14.137907 -23.285109 -18.681211 -16.730532 -17.141111 -15.134269 6.2047257 2.7292528 17.6451 -7.1755996 -16.047163 -2.939573 -3.565719 6.2541623 17.137848 16.587646 10.635066 6.2610583 16.935968 0.7255612 3.8805745 -15.71174 -0.12028814 -2.3966591 -10.622245 -15.753491 0.054882288 12.133646 -4.5473857 -4.8010626 7.5185194 23.549467 -1.3669809 15.6925 10.627021 18.170883 -2.9055893 0.08471777 -4.392597 -12.309265 -10.78591 5.4433336 -8.391055 8.496545 11.937777 -4.4292912 0.47170436 8.219345 3.932155 3.1548872 4.0307994 1.4512348 10.461365 -17.661242 5.440154 -2.9397695 1.6753223 -18.284855 7.8130584 10.351999 9.275935 -5.8677425 -12.656666 -1.4476422 4.911572 1.61596 -3.0541878 11.136001 9.175064 17.083406 -7.4302645 -4.80437 -4.470044 5.194476 5.0951166 -7.6239777 2.1021388 13.533918 -0.8032201 0.5343112 2.7524438 9.16447 6.7205753 -12.565405 -2.434188 0.1725496 -3.934123 0.45001692 -3.8487744 7.641238 20.816746 -18.14549 -8.631206 -11.343099 -3.4929464 17.05643 -1.1477957 -0.5507447 0.19388165 12.026838 12.633513 18.323336 -7.011083 -26.111002 -1.9805658 12.922752 -21.809177 28.512508 15.196089 -1.3368226 18.913898 12.575013 -0.18731223 -20.249775 20.212242 25.875885 4.7844315 6.7346587 -2.5616477 24.610361 16.568598 0.8271005 -7.035531 3.6046531 15.277558 27.963432 -23.948566 -4.911932 26.037909 -23.019232 2.3882768 17.651716 -0.10343448 -24.080723 0.79092044 -4.0163527 4.1872168 19.984076 17.006142 17.380451 -12.803684 -11.040754 1.1263847 -22.058716 -10.265849 9.7554245 -15.020828 31.276161 12.022877 -19.82799 -3.0974538 4.960143 9.505407 14.695586 -9.121378 4.418614 -9.219474 22.18808 6.7788596 0.8937094 -3.9453678 4.6938314 -0.02401814 -8.384275 -4.735225 12.776857 0.36683115 -6.520652 -1.286846 1.6292174 -1.9623692 18.14097 10.512372 1.9592314 -3.645674 -10.838286 2.4481804 3.3448255 -6.681291 -5.17616 -3.7428045 -7.0688987 -15.382962 11.79964 17.551723 2.3295574 5.4917436 2.0952399 -3.7146194 15.543271 13.557898 -0.0966987 6.7280593 1.0081621 5.7896695 2.106396 10.893178 -5.460211 7.570966 9.974863 -0.18713485 0.70414585 -13.788644 -11.330628 5.0521126 -15.754406 -10.93429 -0.14377736 -4.7357073 3.4330566 -5.3224277 0.36245552 17.340918 -3.532187 -6.1574774 0.4881191 2.493484 16.889055 -4.162696 -1.2894354 -1.9722577 7.958623 -3.1602573 -2.4189346 -4.4508343 10.194263 -2.9761763 6.5759463 -4.548126 -5.5732956 -1.5996063 13.561764 9.9490385 8.092955 -2.5771842 -6.179552 7.194116 5.931156 -18.464022 -2.0889137 -6.6279516 -1.5630301 -6.8898716 -4.16735 -0.33427346 2.4798858 -5.78162 3.983825 5.245694 9.222726 -3.5968604 2.5248199 4.8930664 14.808758 3.3963299 27.000322 -0.71937144 1.6053513 -9.469788 -2.1201305 4.034774 -0.6939974 -10.952974 -10.561124 3.4720328 12.622097 -8.645496 1.5964872 -8.296008 7.7344136 -7.0640507 16.692234 2.3424942 14.777663 -8.965801 6.3502264 -15.128367 -2.675248 11.214083 5.0702457 7.7435803	2,4-dichlorobenzoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 2,4-dichlorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 2,4-dichlorobenzoyl-CoA.
91972286	2.2711506 4.162361 1.4117678 -1.9272958 -2.5897326 -4.408184 -4.473652 0.53918684 -5.3350563 4.828266 6.6263037 -6.3911347 0.6254777 2.1952004 -0.7097627 -0.46226877 0.84660184 0.75804514 -6.696108 2.7514105 -5.386847 -4.438642 -2.9069054 -5.209227 -3.7153962 5.2376356 1.4762061 6.7965446 -1.2507844 -5.06641 0.7170063 -5.978256 -3.7343075 3.4426396 7.376055 1.4435033 -2.1390512 5.0088816 -2.0602963 3.7104342 -2.801399 -4.129897 0.1282002 -0.47624636 -3.4199698 0.12413652 -0.064341694 1.0741731 -0.7649065 4.3857102 5.1125693 0.25606743 3.4927495 3.1062064 3.2896132 -1.3317391 0.9459728 1.4171869 -2.743198 -1.7235836 -0.80049306 -5.2332873 0.33441725 8.041894 1.0805645 -1.3536465 3.3104205 0.1835671 1.6434073 -4.3529787 0.31444353 1.1244427 -3.8304625 -1.101678 0.10827871 -0.2630877 -3.2231088 3.9924526 1.2470386 1.1129954 -2.6937017 -0.78496027 0.889095 5.1920624 1.7269479 -2.8608844 1.4581367 0.45713058 6.2040696 -3.1899564 2.4974904 1.8706743 1.8604894 -1.4274698 -2.6663933 4.171234 -1.3308107 1.4637476 -0.18508083 -1.1874168 2.5432212 -0.42119336 -4.591835 -1.3738085 -0.6522889 1.1995018 -1.7624502 0.07155226 -0.8469516 5.275586 -2.6462705 -3.7911236 -5.262702 -1.7232448 3.2982507 -0.001980245 -1.3119392 3.9648533 5.1875896 4.059326 5.7813034 1.2986345 -2.434377 0.41138947 4.5052624 -8.512721 6.9905815 7.75332 -1.866387 4.359787 6.9076886 -1.1063625 -5.5884795 3.4348304 5.834781 -0.38442987 4.1174283 1.0139831 7.82272 1.4814528 -1.8163649 -1.1476681 0.67125094 3.8679914 5.485558 -5.141731 0.12627512 4.442403 -2.2998261 0.60684836 -1.7206998 0.23175092 -8.519442 -0.88521403 0.7384806 -0.97429574 3.9471917 3.4216366 7.108762 -1.9673623 -7.9906335 2.5798492 -2.387485 -5.2145076 2.1882434 -1.7114636 4.6345778 4.8006043 -4.372623 3.019386 -0.353534 6.3714848 -0.39867607 1.5711987 -1.7219073 0.067181274 5.931502 6.467797 -3.0164175 -4.7540627 0.9116463 2.1366637 -4.537205 1.5828489 4.719287 -1.8120673 -1.450128 -0.33510113 3.4653952 4.3200803 1.8982674 6.2913556 0.5243771 -1.0597693 0.9044013 2.774603 2.7941449 2.5093172 1.2997018 0.85210407 0.7274946 0.38753265 2.7417655 2.3881795 2.9852092 -1.4215034 1.0670273 -1.4682416 0.67170674 0.7839524 1.2311249 -1.464297 2.8106592 -2.75488 2.0817587 1.1529934 -1.3394058 -4.0650616 1.1494256 -2.5015287 -0.5128141 1.0148352 -3.1265647 3.079248 -8.248949 -0.40027195 -4.820827 0.1445435 -4.110617 2.6640508 3.0923088 0.16590498 -1.0507673 -1.339375 3.216651 -0.8011765 5.6173553 -1.3118652 -3.7242427 -2.2604554 -1.1691663 -1.0759797 0.51414347 -1.130809 2.5036197 -0.0922352 -1.2643859 -0.010985412 -2.8127415 1.9811027 6.1010666 2.4594102 -1.6369057 3.6607535 1.5760195 -1.6430532 4.27076 -2.8106337 -4.296546 -0.702756 2.6256084 -2.2482123 -2.0107925 -2.6969528 -0.14274749 2.096918 2.5102565 -2.3226857 6.529962 -1.9421072 -1.3716964 -2.3655608 -0.9274192 0.07059445 4.1094193 3.3471427 0.23129126 -2.1113179 1.537305 -3.118869 -3.6048079 0.92387813 -1.7844391 2.1264691 5.914681 0.34981138 -0.94364077 -2.3871117 4.8989663 2.8278127 3.7654502 -0.72570795 6.446525 -4.3616886 -0.23247473 -4.8169723 -0.56680584 -0.69258463 1.7653993 2.6246724	Alpha-mycolate type-3 (V) is the conjugate base of alpha-mycolic acid type-3 (V). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond and a distal cis-cyclopropyl group in the meromycolic chain.
129626606	7.2313304 21.956287 5.965369 -9.895787 5.4754095 -27.287086 -6.383448 18.72515 5.1643662 13.698974 17.585548 -14.3825445 -2.2970042 7.880863 6.223912 -13.133197 6.2774024 -0.64839756 -32.423874 13.348187 -23.371445 -19.848791 -19.173822 -19.20431 -15.107844 6.5268407 4.9799066 18.482904 -8.912367 -18.398466 -3.672628 -5.823209 3.8567371 16.714104 17.574053 10.1357155 6.4416113 19.6753 0.029482402 8.224093 -16.410604 1.6271467 -1.5272542 -9.744441 -19.200365 1.3272734 10.837051 -1.2977616 -6.79178 7.721674 26.644695 -1.2817974 14.67994 12.99246 17.870403 -6.1733203 2.02779 -5.902112 -11.585679 -10.573822 6.235297 -11.056011 7.7982817 11.48204 -5.004238 1.3101431 8.498052 2.3763928 5.156301 3.836781 1.2716368 10.441918 -20.976862 6.0122004 -4.4442964 1.0242308 -21.455294 7.1571198 8.320146 9.509261 -7.674939 -14.539623 -1.3962679 6.7130647 1.8386446 -3.5610316 11.492403 9.337493 16.081844 -7.3544893 -5.467351 -2.5005264 5.3713393 5.5545254 -8.758595 1.2102594 16.729301 -2.6738327 0.6919975 1.90399 8.183482 6.661901 -12.71789 -3.5700662 -1.6506943 -4.1617336 0.22395863 -6.1884007 8.62864 21.203629 -17.843533 -7.4801664 -14.171339 -2.1050577 18.006172 0.049889833 0.4658919 -0.17993383 13.894798 14.489431 19.672998 -5.5252175 -26.634193 -1.8288113 13.946887 -24.293825 30.49935 17.797108 -0.48139632 19.62996 15.684708 0.611102 -20.822474 19.777628 25.947882 3.9367726 6.458655 -3.5641456 27.198917 17.51029 -0.08035337 -7.2413554 2.6996212 18.418083 30.684679 -24.813892 -3.8304675 26.280931 -22.735569 3.7358735 18.0221 -0.32925752 -27.2764 0.67919093 -4.790867 4.034691 20.05748 18.625305 21.896244 -13.696826 -15.581251 2.397288 -20.941664 -11.514942 10.84931 -15.997037 30.916086 12.754245 -21.842005 -2.1341267 6.5047603 10.253126 14.476495 -6.963749 3.6429362 -8.584944 24.715376 10.8817005 0.026120394 -6.9573913 7.4783673 -1.3207072 -10.063926 -3.2075932 12.203079 -0.19250542 -7.5990095 -0.5803247 2.1122816 0.58651257 18.176031 12.344852 2.0614352 -4.019421 -12.455145 2.5561676 4.491523 -2.3789759 -4.5035443 -3.0617318 -12.025335 -15.138613 11.100784 20.494112 2.2538166 4.0905685 5.0423803 -3.1511414 17.070755 16.001999 1.4354571 5.4758954 0.34188896 4.5144315 3.0353925 10.32803 -7.7088337 6.6172786 13.623249 -1.051427 -0.68336904 -9.687383 -13.156716 6.193875 -20.584078 -10.071673 -0.366529 0.030481212 0.26886457 -4.0296082 -0.6007239 17.495943 -6.982044 -7.820171 1.7064648 2.5129323 18.016563 -6.128304 -0.58874077 -4.1706553 8.505988 -1.5090034 -3.7741892 -6.708241 12.385069 -4.9045596 5.467961 -4.013642 -5.571963 -0.13075733 16.48896 10.436456 6.9474816 -1.4813912 -5.474214 8.700252 7.1878424 -20.72818 -2.7656364 -8.213634 -0.49193156 -10.285729 -4.1651454 -2.7457392 4.2070003 -4.636545 3.9732656 5.314809 10.849775 -5.4680157 1.5426753 6.9509315 17.843218 5.4713516 26.240677 2.1327145 1.6439807 -11.683618 -1.8498635 3.239776 -0.5239351 -9.490953 -10.768072 1.8334038 14.758726 -9.917919 2.0307484 -8.569629 9.079365 -6.276476 20.52965 1.6107013 16.53314 -7.6573067 4.9973893 -18.678095 -2.108987 9.246168 7.0326247 10.915639	4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA.
66534	-4.182278 4.094516 -4.856918 -1.5813186 0.82912886 -10.825687 -5.5543585 3.4953387 -0.60511565 1.7649037 7.593611 -8.964843 -1.4925078 8.401037 6.251505 -4.2389183 0.96104836 2.4885876 -11.140227 3.9642324 -7.591462 -3.8400648 1.3152641 -5.579481 2.0371482 -2.085398 -1.7076975 6.1809998 -6.905586 -4.6040163 -4.1164346 0.93099064 1.8405211 6.780461 -0.5867563 7.4514446 -1.4241722 3.1014307 0.07125228 -2.1086333 -0.46258587 0.55688024 3.2329235 -3.1087909 -3.1148071 -2.2753463 9.87933 -5.054968 -2.2439368 6.880574 5.584966 2.7985835 5.247045 6.429626 -3.622499 4.2569137 -8.35548 -2.664986 -4.0771656 -2.0562556 0.20827872 1.2996727 -2.7026184 -1.284121 -7.3312516 2.101798 2.0034373 3.9747152 -1.8411007 6.6720076 5.034126 -0.7233068 0.9932236 -0.5191666 -2.5190427 -5.6157207 -8.48055 10.848376 12.983838 12.559885 3.7715828 -5.4757366 0.71147245 3.2738628 -1.2439976 -0.5983936 -3.0521743 -0.73281425 8.758367 -3.566248 -0.60704786 -7.010259 -5.253902 1.6536764 0.8600757 1.8632982 7.1797376 -3.4340806 -5.661975 3.4251165 -8.186692 -3.094927 -9.7516775 0.42100853 7.051572 -0.366651 -3.1224692 -4.786484 2.4484649 2.005742 -11.091202 -2.888189 -0.39237368 -4.35842 6.242163 -0.9708469 3.7701166 1.5391072 0.0609596 11.339364 5.4524465 -1.5264275 -7.8553905 -6.5551915 10.033671 -2.9926338 8.928128 2.2327244 -0.56843996 3.042986 5.1138697 -1.2120248 -5.8024626 2.2387064 8.231085 3.3929293 2.5022972 -6.7049546 1.8503478 8.053789 -6.003062 -1.9386867 -1.9049809 1.6858842 11.766382 -3.1987653 -6.942125 2.722133 -4.824257 -0.3933233 12.375035 -8.383428 -7.9388876 -0.3311286 -1.5132579 -0.35677493 5.6876225 -1.0904937 -1.1467427 -5.3657417 1.4145991 0.41857937 -8.348034 2.5150733 6.1677604 -3.8737898 9.582162 1.7966416 -4.919687 -5.535731 3.3578835 0.053140484 6.996528 -2.7075162 1.0138891 -0.6386595 8.086112 3.5868359 -2.9912546 3.1561942 4.210068 3.346003 -6.933711 -2.4269931 2.790142 2.0065973 -6.008673 6.238704 0.09973674 -1.4851745 6.8285594 2.5426736 4.2475805 1.1968195 -6.336586 -5.8763604 6.268793 -1.3345485 -2.5848808 -1.964697 -0.84871274 -14.82733 4.8997827 5.3636494 2.4519281 6.049453 -1.1422973 -3.6185894 7.1514163 4.587785 -3.135372 10.282856 1.3438734 4.971781 6.151274 1.2907957 0.27496004 1.7852187 -3.3555715 -4.051142 -1.63539 -8.782545 -7.4880223 -0.963256 -4.384257 -3.3414025 8.01193 -1.0041745 5.551259 -4.3420873 2.5685954 12.881946 3.6777492 -2.0832515 -2.3100562 0.003116183 0.4004574 1.062842 -0.6330751 -2.1539764 -1.0624081 -8.737716 -6.689742 1.7692394 -2.737628 -4.201934 9.426356 -3.4687626 -5.0063586 -0.7372446 2.2505302 7.6560764 5.802171 -1.3007725 -5.8637247 -1.5931244 3.913796 -3.5607183 1.7214593 -7.108915 1.6423255 -6.394817 -3.282592 5.8823614 -5.77417 -3.6334906 1.4677808 3.6533394 -0.78239733 5.911147 2.530069 -2.5349529 -0.055323582 13.313751 12.940973 -2.6298764 3.8225884 1.9866594 3.8801446 -3.8020744 -11.064518 -8.354791 -4.105279 10.781908 10.149956 -7.6518545 5.389699 -1.2955846 10.596981 1.8720804 4.222562 -2.3896532 9.023984 -3.753862 0.855656 -5.03703 2.6214592 1.0163009 4.72749 6.325588	Anthraquinone-2,6-disulfonic acid is a member of the class of anthraquinones that is 9,10-anthraquinone substituted at positions 2 and 6 by sulfo groups. It is an anthraquinone and an arenesulfonic acid. It derives from a 9,10-anthraquinone. It is a conjugate acid of an anthraquinone-2,6-disulfonate.
86289094	-0.7465445 20.919382 1.4692284 -40.69128 -4.5758877 -37.95143 -2.7941325 15.961797 -20.298079 5.685559 17.200209 -30.591557 2.949913 -15.675237 -7.1964192 -23.550005 -0.7317426 -3.41565 -28.578081 18.791899 -33.653168 -25.995323 -12.11307 -34.06966 -16.635094 13.064203 24.969421 19.587461 -17.732203 -33.175373 0.30016956 -18.209187 0.41360313 34.271336 14.194007 23.84049 -5.429321 23.747131 -0.9827638 42.74624 -13.421214 -0.91259265 -4.6355844 -4.472662 -45.306026 -2.9759161 3.4764302 11.074261 -13.503828 29.06282 27.814157 14.560037 6.624848 24.310946 23.274466 -3.1574988 22.518227 7.7528954 -2.2500322 -11.387669 2.7157419 -21.49261 29.302122 22.068655 -23.573326 17.078037 23.255346 11.919485 3.8993359 0.8542715 1.7846504 28.56614 -35.52143 -0.2500493 -16.250954 -5.705691 -24.584745 -1.8077828 7.861405 28.003172 -34.61737 -24.924654 -14.95486 29.133177 24.317976 -16.686682 1.3259345 20.66834 31.830679 -2.535928 -4.767612 2.5253785 -4.3251724 24.35981 -3.920773 9.456977 5.214726 -3.8853114 -19.359585 10.356333 11.774013 3.94101 -22.52721 -20.909988 -0.30764553 -12.373549 -20.076546 -3.5016096 -4.145585 34.50347 -29.727377 -19.359537 -31.763851 6.1632347 7.7629266 -11.416588 10.126229 26.428953 6.733566 29.912104 17.923174 -3.9191043 -20.15211 -4.400309 24.71762 -38.35603 47.29571 46.32407 -4.4413533 17.086857 46.64746 2.6221983 -32.59331 31.100897 29.922758 -11.926932 -10.534731 -5.1255417 57.66375 -0.077748895 -9.75056 -14.197749 7.6523914 30.341536 40.064236 -50.902763 -8.682507 23.15894 -29.961168 0.022398032 10.511999 -6.9998507 -24.51851 14.838471 -4.757072 -5.8867607 31.912851 19.187721 38.87493 -21.776896 -46.933697 0.9718435 -20.608435 -29.156345 11.366362 -28.76234 49.53795 19.4124 -25.271315 4.323526 -10.423629 25.783926 12.265089 9.631804 -4.1734138 -17.952585 52.20494 46.849453 -48.92956 -54.062374 29.065187 -6.9656777 -23.43447 22.48875 28.484858 15.63809 -14.621822 9.973946 15.914583 28.715328 36.895412 31.65092 10.427527 -22.000906 -11.07774 0.70942885 20.93618 19.12055 8.646322 -7.0669208 -21.479559 -17.266302 11.715418 27.84343 -7.1518393 -13.226398 24.414215 17.054373 20.280062 20.806734 9.053415 3.378907 7.7779193 -9.98633 17.34777 16.566978 -37.156185 -5.6749206 18.526846 2.114786 5.4157534 15.805715 -24.986017 13.57124 -43.19394 5.2155857 -7.5590234 17.062809 -32.15355 21.43692 1.6510892 8.489746 -36.034115 -18.761377 14.371449 13.768378 21.904928 -0.53137773 -8.477408 4.4494715 16.035616 3.8175726 -4.058622 -6.417609 10.6853895 -17.69371 -0.38085708 -4.764706 -23.410374 12.625519 37.84672 14.526452 -4.940834 16.848848 -15.606809 1.3306038 39.35356 -10.306516 7.2281175 -11.413122 7.1453934 -30.13328 -11.602742 2.8972967 3.8066332 4.775123 11.411708 15.416331 31.86669 -18.85535 -10.818896 0.95904356 15.799131 22.500696 32.00603 -7.0371685 -8.551271 3.2644596 -12.078377 -6.842221 -27.22495 6.572314 0.8655393 13.891372 30.604961 0.8441566 3.2758467 6.134384 19.741268 -8.898766 48.66094 -9.481013 27.418287 -16.607862 -9.119377 -37.09665 5.916182 0.17552486 24.100142 16.418213	N-acetyl-Asp-N(6)-[lipoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu is a twelve-membered oligopeptide comprising AcAsp, N(6)-[lipoyl]-Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence.
7111750	0.29570913 3.5238414 -2.1600022 -2.4355285 0.36494356 -3.6459951 -1.4335015 1.8442283 -3.027689 1.0628641 1.0852588 -2.9218688 0.7548841 1.644378 -0.23257804 -1.4209783 -0.46332192 0.6051973 -4.046477 3.1200473 -2.7370954 -2.3672786 -1.2711091 -3.0870008 -0.7039694 1.0460331 -0.5570446 1.2099895 -1.4389685 -2.917003 -0.5670644 0.012726814 1.7761171 1.8613849 0.3665394 2.190964 0.30986 1.2118036 -0.54172635 2.3534973 -1.8035966 0.57929856 0.8037677 -0.12551303 -3.0849712 0.10736367 2.3053925 -1.4810276 -1.5454122 -0.012582749 2.1787202 1.4146392 0.90096456 1.2093724 -0.13743788 0.2554076 0.23190203 -1.4761525 -1.1709348 -1.6735681 -0.97042125 -2.3758929 2.7116117 3.6631327 -2.6843526 2.8090627 0.08229187 0.5714358 -1.2666203 1.3887922 0.7793033 3.5760093 -2.7693505 -1.0257431 -2.1010442 -0.9753616 -2.4610147 1.4372927 1.7079625 3.653223 -0.8303633 -1.7091174 0.86838055 1.4236547 0.16521664 -0.5769058 1.0822698 1.3661056 3.5690413 0.10769984 -2.2110167 -2.3424478 -1.3181901 2.0277681 -0.8449658 1.2106905 0.03428992 -0.37377813 -2.816621 0.3995171 1.2465506 -1.7936099 -2.077141 -2.300686 0.48319763 -0.8981755 -0.5364157 -0.80067676 -0.0116780475 0.4082864 -0.6272841 -2.8834548 -3.815619 -1.1310961 0.43379584 -1.2045884 2.922572 1.6537939 -0.13741535 3.1957731 0.8819233 -1.5434021 -2.8099194 0.60625005 2.926208 -2.918742 3.688806 3.044127 0.34890825 0.0467045 4.09599 0.4577334 -3.4620981 1.9136584 4.1143622 -0.23443618 -1.5678694 -1.7034835 2.5111315 0.2632375 -1.4414796 1.3068639 0.78187007 2.0193014 5.595813 -4.7528114 -1.5310698 2.4717023 -3.879295 1.6050427 3.8495975 -2.5661414 -3.9954643 1.2730855 -0.7467101 0.15941691 2.9570081 1.5370592 1.3830553 -3.5766802 -0.90610844 0.052081462 -2.843581 -2.516643 0.43916285 -2.9955082 6.437126 1.9117111 0.14189057 -1.1900979 -1.0241468 0.14283475 3.3153908 0.07861775 0.61211383 -1.9997524 5.4274077 1.3452585 -4.1983137 -3.1646576 4.138318 -0.9583409 -3.4791038 -1.4763455 3.6376657 1.9069428 -2.96943 0.6092538 0.22760934 -0.052327216 5.8443213 1.0452858 1.6228249 -2.7258162 -2.327427 -0.79497206 0.8897244 0.7493607 -0.3546269 -1.8177469 -0.9306389 -4.17053 1.2602378 0.8188915 0.7444589 0.15286955 1.4220201 -0.8287454 3.465083 1.4038907 1.4151853 2.8878443 0.93630624 1.5188453 2.3793669 1.5615109 -2.579909 0.74672794 1.1772159 -1.364584 0.35345852 -1.3345734 -2.3531497 -0.20235986 -5.127565 0.19012988 0.24062487 -0.32662812 -1.6434002 0.25833562 1.1292675 3.9896698 -0.26823747 -1.9088801 -0.0037341341 0.5544218 -0.67867476 0.016229846 0.49288824 -0.4171446 0.75683457 -2.1314206 -0.992763 0.4327213 -0.035287146 -1.7427168 0.3563481 -0.69611746 -2.1148703 1.5046868 1.8737513 3.4601984 -0.120440975 0.29175934 -2.4805145 0.38717377 3.3439877 -1.9674041 0.92207587 -1.7989671 -0.83020306 -2.2603128 -1.8002582 1.1019353 -0.16405025 -0.6316496 1.4995176 1.2394471 1.5024878 0.9454533 -1.2595646 0.6657088 2.080626 3.182922 4.1965237 -2.37604 0.36960188 1.5577642 -2.3151867 -1.0396814 -3.2143688 -2.202278 -1.0952122 2.4067783 2.2128859 -1.5849764 2.5515015 0.603184 1.324208 -0.9012718 3.6527977 -0.7059419 2.297556 -1.7068931 -0.37638086 -3.4414494 0.29335472 1.7188802 1.5135622 1.1037676	Beta-(2-thienyl)-D-alanine is an alanine derivative that is D-alanine in which one of the methyl hydrogens is replaced by a 2-thienyl group. It is a D-alpha-amino acid and a member of thiophenes. It derives from a D-alanine.
45266514	-1.4293777 4.6773596 -5.6406145 -2.9297376 -2.49736 -11.368056 -3.7982783 2.888574 -0.9219905 6.6419244 3.4082983 -7.879703 0.33675593 -1.2137945 -0.24817082 -5.080349 1.7679255 -2.1569 -13.240571 7.150661 -5.834574 -6.1333103 -5.7173915 -7.3493047 -3.9956357 -0.09868759 0.6321518 7.371402 -6.6828823 -8.641765 -3.340603 -1.7222247 2.1228242 9.728397 4.484646 4.108712 -3.728661 4.728531 1.2473007 3.9082618 -4.7200356 5.536891 -0.3622136 2.399345 -7.1827383 -2.699089 5.6495137 -4.2733536 -4.2172985 3.3699608 7.3162007 2.036285 6.783437 5.951123 5.0484705 2.3333755 -2.825472 -2.179591 -4.2444677 -4.5301056 3.2581162 -4.8709836 1.709859 4.758179 -8.224957 4.5355096 4.498662 2.710737 0.61084586 5.1555057 4.201466 5.706771 -11.902885 -2.6341221 -6.133589 -4.491496 -12.300889 5.050594 5.770798 10.596687 -3.424893 -8.370515 -2.9943697 6.146076 1.5843248 -1.2606486 0.3603537 6.803639 9.970035 -2.3324232 -7.835785 -1.9131562 -2.7157378 8.00759 -4.232401 1.9351429 7.2961454 -5.135304 -1.023246 1.0327599 3.9127855 -3.96758 -9.639065 -2.7559588 2.687086 -4.1009974 -0.009590277 -4.747415 -1.2552409 8.055755 -5.1390605 -1.2484707 -9.111067 -1.329159 5.534935 -1.3458694 5.646599 2.5560393 0.77163535 7.0944266 4.864293 -6.4498653 -6.3950324 -2.5799212 5.6863413 -6.724112 15.169269 6.148367 0.9009015 7.2701488 8.439091 -0.41335392 -8.442525 10.893903 9.216027 -1.886701 2.3236034 -0.9028245 9.440687 4.561936 -3.5049386 -2.1200073 -2.3232245 2.970183 13.948594 -7.5665545 -5.1952205 11.40979 -8.025335 0.8453214 7.1850286 -1.9582025 -5.178837 -0.95636857 -0.0177112 1.2226475 10.299722 4.702678 6.7557483 -5.8750324 -9.495286 -1.6044904 -11.148657 -0.459647 2.6014256 -9.935363 17.584372 6.6495075 -6.2963886 -2.6539605 1.046421 1.1172365 11.099946 1.1096364 0.6754514 -3.1570263 9.510272 8.764771 -1.4796516 -3.503099 2.7617002 1.7541484 -3.3711717 -3.3662922 4.132579 0.14646927 -3.3868415 2.944542 2.3121498 0.6106099 13.456574 3.2607741 5.258161 0.8402653 -4.8784103 -0.62700653 5.0357943 1.3248109 -0.112234786 -2.3383512 -6.543115 -11.418935 5.145855 9.36642 1.0366646 1.0494012 2.2769814 -0.2572364 5.8035154 5.604223 1.1560922 2.417153 3.9447966 3.4544096 5.650329 6.966778 -4.518131 0.64942205 0.76852745 0.6269156 2.0553408 -6.437428 -6.288288 1.6442475 -12.273706 -1.6623745 2.424495 -1.9007514 -4.608464 0.53059864 1.239093 6.389942 -2.9910483 -2.1608121 -0.9420786 4.1213984 4.151796 -2.2910886 -1.7367222 -1.3280623 4.5839295 -4.8308125 -1.8208475 -0.93400997 -0.72340184 -4.0702076 5.6619616 -1.2176529 -2.2790577 0.52608514 6.377567 4.798296 0.7765994 2.24991 -4.2102385 5.3303814 2.9884722 -6.5404644 1.738803 -4.690477 0.23711398 -6.7326207 -3.955786 -1.2682006 -0.5116109 -2.5978808 -0.8576914 7.5597425 3.1285915 2.4875135 -3.293243 0.8883318 6.1985016 6.708976 8.997329 -4.2817497 0.8329201 -2.0877159 -1.968237 -0.53899616 -6.2667804 -4.1305704 -3.128665 1.9209807 7.0669765 -6.0967546 5.5162516 0.9987914 3.2829914 -1.4303212 9.687204 -6.264448 7.60503 -3.5821204 1.6056952 -9.217124 -0.48665553 4.7921824 4.331348 4.9160204	Carumonam(1-) is the monocarboxylic acid anion formed by deprotonating carumonam at the carboxyl proton. It is a conjugate base of a carumonam.
6137	-0.4852205 1.3801637 -0.49902126 -1.3737723 1.0093236 -3.4725115 -0.54801947 0.9016589 -1.8593887 1.3622497 1.2531596 -4.1594887 0.25792837 0.3981323 -0.30136624 -0.66104245 -0.3008878 -1.5353128 -4.4982195 2.4738724 -2.9909186 -2.6420386 -2.0858886 -4.022964 -1.0986329 2.636081 0.19673082 2.4464855 -1.9510849 -3.5553012 -0.7535732 -0.90494514 0.7680506 3.88989 2.4362986 1.6629823 -3.0196233 2.8790228 0.81885874 3.368519 -0.50893027 -0.5711209 0.027068958 1.1478146 -3.5339715 0.042898178 0.15511936 0.6108213 -0.9933642 1.9382135 1.5726373 -0.12138486 0.45031816 1.8717091 2.4217718 -0.5387195 0.96597934 0.5174981 -0.15251468 -1.7158906 -1.6456106 -3.36551 2.7152183 5.0174937 -2.4088461 1.2093251 0.49135303 1.4462366 -1.6317737 0.82755727 0.87884426 1.713981 -2.7185233 -0.122088835 -1.386308 -0.50528646 -1.5473999 -0.24804382 -0.39690858 1.215961 -3.1426985 -0.11272141 -0.5664052 2.7310529 1.2998725 -1.9681537 -0.9787359 1.3301703 1.4565133 0.1849631 -0.92791927 1.3461272 0.26476002 2.0325985 -0.5259829 0.14756009 -0.4429822 -1.1534336 -0.31179237 1.0211444 0.98602 2.0635557 -0.15128118 -0.36441675 -1.0314265 -0.61003494 -0.17157991 1.1795588 -0.71258944 2.078165 -1.0601089 -1.1559567 -3.0630012 -0.20135033 -1.0179895 -1.6708887 1.2726648 1.3995472 2.2505145 2.470679 0.18899667 1.6481205 -1.9127456 -0.56990516 0.56756604 -1.6740917 3.872458 2.3945928 -1.2666688 -0.08737085 3.3364787 0.5495575 -1.6704105 2.8024356 1.5233402 -0.2519629 -1.0714241 0.91236717 4.8390994 0.39380407 -0.63889986 0.17580622 0.7203586 2.8824277 4.669846 -2.845756 -1.7055931 2.877286 -2.3070295 1.1584357 0.11724973 -0.21693823 -2.3750567 1.2483084 -0.388232 0.25476006 1.4703795 2.294142 2.7079344 -1.3084731 -3.6979806 0.70410895 -0.78710103 -2.62531 0.48702213 -2.039616 3.5571558 2.943773 -1.6116157 0.4703131 -0.762962 1.6119853 0.3183064 0.51336026 0.07711374 -1.189311 5.696 2.5437365 -3.2615747 -4.5301023 2.241763 -1.4308805 -2.0805695 -0.071663834 3.168859 2.2620225 -2.1318693 -1.77916 2.2020872 1.883369 3.0509803 2.4918785 0.80696803 -2.6708908 -1.4005264 1.1398139 -0.25971556 0.785792 1.779537 -1.6354702 -2.644284 -1.2479211 0.5660635 1.3725123 -0.8688158 -0.7984621 1.4751915 0.033109426 2.0638967 0.61503226 -0.49287438 0.66617644 0.16073537 -0.3258251 2.2122805 1.3257328 -2.7030897 0.17560956 2.3295777 -0.31520995 -1.2873961 1.5825639 -1.672102 1.8872919 -5.8276825 0.3699835 -1.9514328 0.30974975 -2.3661773 2.0544744 0.7989469 2.4221451 -2.7397232 -1.7352856 0.5157354 0.9208015 1.9174079 -0.28777808 0.08977893 -0.4449113 0.87703985 0.7013187 1.251829 -0.39948404 0.0037231073 -1.856756 1.0186923 -1.8018321 -1.9371179 0.3557869 2.4188921 0.5566982 -0.9537019 1.3199543 -0.7757576 0.24602935 3.1108775 -3.5501034 -0.23613033 0.2558443 0.80067277 -2.1748018 -2.0861151 -1.7451928 1.5238682 0.87132907 3.716679 0.2685453 3.495821 -0.9152892 -1.2192811 -0.74848735 2.6465182 2.779672 2.8332825 -0.19135816 -0.3530069 -0.8441536 -0.3602708 -2.4458919 -2.269062 -1.5385904 -0.44838366 1.0220091 2.8836303 -0.28098214 0.83908105 0.6282019 1.8939888 0.2717415 4.9049883 -0.3375926 1.8734462 -1.70933 -0.6304612 -2.8913128 0.25803334 0.6987901 2.0424118 0.66243756	L-methionine is the L-enantiomer of methionine. It has a role as a nutraceutical, a micronutrient, an antidote to paracetamol poisoning, a human metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a methionine and a L-alpha-amino acid. It is a conjugate base of a L-methioninium. It is a conjugate acid of a L-methioninate. It is an enantiomer of a D-methionine. It is a tautomer of a L-methionine zwitterion.
7041	-2.9173012 1.3794408 -0.36270738 -0.5310581 0.051951814 -3.7835734 -3.5328155 -1.3841133 -1.1688168 0.8651909 4.7790236 -3.7501307 0.8771281 6.6403127 3.7639163 -0.040546477 2.0268755 0.41900185 -6.4184556 3.91106 -0.31078744 -1.0316192 1.9802443 -2.7484257 -0.50712 -1.0611076 -1.2395456 5.3271794 -0.41761366 -0.80250704 1.450412 -0.94518274 2.0455217 2.2115746 0.3394268 2.341043 0.27915815 1.0012568 0.5506257 -1.1401995 -0.2344934 2.267218 -0.75867325 -3.6170187 1.4784734 -4.22666 3.6964502 -3.5839295 1.466693 2.2545607 3.4150386 -1.1606677 1.9176677 1.6285325 -0.76427114 1.0518606 -2.1563976 -2.112343 -2.8882732 -1.2676486 -2.1579113 -1.0727886 -1.9203871 2.685667 0.37325948 -1.9821792 0.2242113 -0.15938395 -0.13468638 2.3521957 0.5970205 -0.19830403 -0.16666825 1.7608945 -0.9383657 -1.2845219 -3.9080548 5.1283793 3.216503 3.934564 -0.4082276 -2.672487 -0.6401524 -0.32904384 0.28843683 -1.2771103 -1.6211232 -3.1079853 5.653597 -0.88489836 -1.5432361 -2.8597336 1.2216922 0.42626172 2.3276021 1.7169001 0.7887046 0.4010878 -1.063527 -0.828912 -0.24927178 -3.7601311 -3.3151293 -2.1688185 1.454426 2.153692 -0.01534665 -4.521673 1.4751427 0.28697732 -1.8305193 -1.8465244 -3.0071425 -0.7682015 3.7091575 -1.2328209 1.399888 0.15886952 0.03818714 1.3178542 1.888279 0.39489108 -1.6164405 -0.063283354 3.9846506 -4.6126084 2.783811 1.9622141 -2.5910583 1.1316906 1.4630078 0.70244163 -4.499744 1.0630904 3.7835891 2.5939746 -0.720048 -1.19666 1.3359891 3.1642604 -2.3265421 -0.64790404 -1.745786 1.3000872 4.924462 -3.9990022 -0.8722622 0.07528241 -2.4562051 1.7099142 4.1168833 -1.7617278 -7.149848 2.2708611 -1.2117455 2.7727964 2.7032485 -0.36757863 1.2904718 -3.92587 -3.0992897 0.019006986 -1.2061958 -0.80965525 4.699284 -2.0029113 5.5308237 3.883735 -1.9191065 -2.0245411 1.3774855 0.7660769 2.5604339 -0.6297499 2.233213 -1.2352647 2.2358577 1.6715183 -3.6303186 -0.20184833 2.8693314 -0.35943002 -3.0799096 -1.4885851 2.6203384 -1.5656564 -3.5085294 1.4776756 -0.08977129 1.2621845 0.745996 -1.524959 1.1565485 -1.1595032 -2.4135656 0.21413876 1.7370381 -2.3377404 0.57926834 -0.22159481 1.7273523 -2.8237634 2.054828 2.094201 0.98118407 -0.40198597 -0.8850939 0.14534362 2.687191 2.0506885 -1.4286191 2.4439828 -0.23036374 -0.8091264 2.002894 0.24585873 -0.91990596 2.9133425 0.52974695 -1.3660746 2.6913722 -3.8897636 -2.3265557 0.29631388 -3.335525 -1.006317 3.651929 -0.5344288 -0.046968985 -1.6930897 1.8449647 4.716374 -0.46986744 -1.209133 -1.0107644 0.80335563 -2.0024936 0.053162202 -0.5567186 -1.2423233 -0.28892887 -1.5111411 -0.813908 -0.70178556 0.5693395 -0.6514487 1.2849038 -0.8276478 -1.0949111 1.3240294 -1.1429309 2.350895 3.080967 -0.25827605 -1.6570674 -0.76707757 -0.15464762 -2.9774117 0.3870523 -1.6046023 -1.6428888 -2.5476758 -2.638715 1.9138389 -2.0188587 -0.3863001 -1.8991873 1.3386894 -0.29058865 2.4791603 1.4845694 -2.2030294 0.88217103 3.7359164 4.5789194 -1.986767 2.5807943 2.771277 1.9858849 -0.4988128 -5.001683 -3.2746754 -4.768941 3.4655223 3.3299987 -1.9321898 3.545627 -0.41656047 2.630167 -0.6353483 0.7038481 1.0921638 4.233455 -1.8281174 1.3128842 -1.7874538 -0.4696595 -0.8485409 1.4500217 3.2850237	2,6-dimethoxyphenol is a member of the class of phenols that is phenol substituted by methoxy groups at positions 2 and 6. It has a role as a plant metabolite. It is a member of phenols and a dimethoxybenzene.
129011098	1.9591703 7.224806 -0.07208376 -1.5956496 -3.9299896 -14.076224 -5.416515 -1.9999217 6.2089195 5.1638646 7.0203395 -7.981489 -4.2840114 14.778535 4.7141905 -0.106257044 9.417042 -3.1595733 -16.043024 11.262039 -7.4418435 -9.724383 -8.040882 -6.057961 -7.7382455 3.1872284 -0.32334393 14.441134 0.6422279 -4.288815 2.257435 0.2076297 3.9269438 8.83391 12.442747 0.82418585 -1.7971293 6.764577 -0.9687986 0.022755831 -9.173519 3.9002068 5.1539903 -3.3702564 2.3402293 -5.3172364 4.6604543 -3.1354887 -1.9953665 10.879565 8.352698 -4.884832 6.904796 1.3046647 7.2081037 6.2475796 -2.8424916 5.035008 -3.9631186 0.48189294 1.8239135 -4.849548 -5.8012176 7.223288 -3.4366157 -2.3248968 3.0516186 5.101491 1.1674879 -4.0283356 -0.77053297 4.4243903 -4.7219553 -0.14048117 2.4331362 -8.490191 -11.658279 13.863086 6.64009 7.6216702 -4.7134333 -8.22876 -3.0282142 5.5415006 4.6834383 -6.601777 2.5075254 -2.5986884 13.743059 -6.5665526 1.1704725 -4.15929 -4.361295 2.8833928 -2.0423074 2.0161304 2.5439558 1.6628922 -3.3705258 -2.9030209 3.7269757 -11.696209 -12.703893 -0.66554046 9.057032 4.570645 -5.439196 -9.52853 -2.5360577 6.9495125 -8.571898 2.208648 4.4302077 -1.2891403 13.58076 -8.555783 -0.3543181 1.0002943 8.259259 8.293905 7.667358 1.8989887 -7.489251 -5.001304 10.837522 -17.240948 14.593518 7.4291477 -9.379855 8.805135 2.712081 2.4948146 -13.661138 6.2977896 17.679674 7.6332345 6.938776 0.79154193 10.885568 12.581338 -8.489103 -1.2845523 1.0790987 6.084388 10.270649 -6.8738937 -7.1091757 7.608677 -6.9719763 2.706505 3.820978 -1.2775882 -11.437783 1.5281395 1.2413847 2.6419783 12.685095 2.5976758 9.3049555 -7.539293 -12.989335 2.1316266 -8.804904 -3.3769245 -1.1942302 -5.764325 17.378498 5.643491 -6.908353 -2.811532 1.4445553 4.795755 5.8431597 -1.0242113 -1.0025488 -1.9932858 3.2531455 10.242179 -3.3254848 3.6716821 -2.1403553 4.6456738 -11.552519 -2.1331437 5.079703 -4.2836823 -2.1217642 -1.4259052 1.5491294 2.3278515 8.10387 4.0126033 6.353435 -0.048719406 -2.5314112 3.5558786 6.320124 -1.3603342 1.2973524 1.3891808 4.462243 -2.7270095 7.17349 10.368992 5.127317 4.482416 -0.23394935 0.43860605 1.415941 8.147765 -1.0506542 0.4581164 -5.055317 -4.1195035 3.660722 4.780883 -0.634134 -2.196852 -0.25463906 -1.0693794 5.5643883 -9.116119 -5.8112803 3.1872275 -2.7370973 -10.09171 -0.44139206 -1.0185577 1.3023844 0.51021284 0.75232005 4.7774024 5.1005 -1.4556704 -0.880682 3.249703 5.333117 1.1248908 -4.0049763 -5.7347937 -4.60606 -6.766511 -6.3989353 1.3357687 -0.9655755 -1.5255041 4.061188 2.1431599 -2.728437 -4.310125 3.3576791 5.2545004 -1.0303406 4.3162384 -0.08729327 7.99374 5.240736 -10.570911 0.16379188 0.16367418 -7.6794167 -2.392296 -3.2415907 2.3304093 -8.865207 -5.118351 0.6892001 0.09035801 6.4143777 1.828967 0.07472428 -2.2906878 -0.21606979 10.896552 14.054714 1.0622699 1.2684033 -2.0581815 -0.35654634 -3.788556 -10.165213 -8.5906 -3.077267 2.853678 6.4610667 -10.17926 -6.5709167 -3.3459997 12.767839 3.4627082 2.426237 -2.849013 16.634668 -1.925311 1.0403476 -12.451235 0.14689031 -6.000445 4.623885 7.5295224	2-methoxyestrone 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 2-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-methoxyestrone 3-O-(beta-D-glucuronide).
46174770	-1.2970295 11.700842 -3.2176728 -5.637482 -2.464362 -6.0658627 -8.952876 5.419561 -0.5158895 1.3864138 9.300789 -12.616638 -0.7096329 15.13235 1.8009897 -2.7516935 1.9749564 0.12406354 -18.261467 6.3346367 -7.8660283 -7.350631 -3.3522596 -7.2453794 -4.6178613 1.1040043 1.2069757 6.8706236 -3.2120383 -10.170452 2.3643167 -2.920357 1.4266063 9.752436 6.160149 8.804418 -0.120195545 4.887078 -2.980738 -0.53364855 -1.1350517 1.2010001 -1.4346398 -5.437454 -3.834561 1.3558018 6.761759 1.0673103 0.647239 7.075925 8.366585 -0.118793644 3.436299 6.096808 0.9762725 -2.3145702 2.6041205 -2.093087 -5.530941 -2.3364153 -1.909857 -3.325663 4.4412956 4.9144206 -4.4344363 -1.3016049 2.5436308 4.4953265 -3.6174319 2.1387928 3.0256274 2.8569746 -5.7937074 -1.860638 -5.672188 1.1983498 -5.456269 7.471743 8.130554 8.628581 -2.7256165 -6.8749266 4.342382 5.098142 -1.0971385 -2.4941108 4.03102 3.3890476 10.609332 -5.263069 -4.9737983 -6.310841 0.44200146 0.9359169 2.2745728 7.853924 0.54703486 1.5374022 -4.1726146 3.4688594 -0.71850485 -5.197777 -9.456564 -3.9976156 4.8801866 -3.9977934 -0.82827836 3.060445 -1.2993351 3.785264 -5.0099897 -6.1562414 -6.470104 -4.827342 9.90151 -5.0983524 0.6153355 3.7663386 3.9955528 9.278985 5.729972 0.21036923 -12.256994 -2.2300026 7.3591065 -5.3927536 12.477344 7.658922 -2.174357 5.059829 7.1321735 2.4046555 -11.997561 3.8556046 14.278205 0.16877533 0.039546937 -1.7034229 11.359792 8.784295 -4.0384426 -5.1098604 -2.331455 7.1588593 11.299593 -7.1779203 -4.017306 7.1043215 -7.3227935 0.28942043 6.856175 0.63851666 -18.996042 2.635997 -0.4328528 -2.3082511 8.468338 4.5112085 3.9010298 -9.055354 -2.9550142 -1.1190649 -10.875786 -5.0242457 6.764306 -5.692486 12.385647 3.708527 -0.8475806 1.0510031 -0.62167954 -0.034174085 8.369248 -5.2117896 0.13235343 -0.89349365 8.726084 6.39415 -2.0903366 -0.8989706 1.3435707 -3.1543143 -4.0609684 1.7764212 5.8031735 -3.2378664 -1.8343955 5.5060067 2.0366454 0.28539556 8.983896 2.624244 -2.2633176 -3.4651604 -1.7491653 0.6366155 -1.1940125 -2.3591847 -1.3023206 -3.0702846 3.7556984 -4.2379203 2.443714 3.9054503 1.6538427 3.7696445 -1.3873305 -3.9330993 7.9780912 1.7363541 4.292511 7.149688 4.0111046 8.877375 3.538883 5.032021 -0.73405373 6.662462 -1.1164004 -3.655176 0.2293173 -12.243927 -5.6705627 -0.5678157 -10.962833 -1.6272789 5.672145 -5.76251 -0.2940428 -2.7840095 -1.2111664 7.8469257 -0.013027936 -2.9254193 0.51960254 -3.013324 2.0017986 2.493439 1.9565098 -1.4523926 2.3540685 -9.128721 -3.9783738 -3.1714396 5.8875237 0.44404352 3.1118705 1.2294527 -2.3527849 3.9814258 7.122534 4.6571765 6.72294 3.978272 -4.5453696 -2.07518 3.8963544 -5.2666764 -1.0423005 -4.4420767 2.691501 -4.8666334 -6.976622 5.6088123 -6.115491 3.805482 0.50042975 0.00577195 3.7074542 1.4320229 4.8337064 -0.48803282 -2.7530966 4.171181 13.4445305 0.73459506 4.5443535 -0.7886627 1.5779414 -0.696765 -4.4214973 -4.54348 -1.0602186 6.665648 9.942218 -2.1496556 -1.1809318 1.170943 7.0927935 -0.72368354 1.509115 -0.7968304 11.8331 -10.04865 -0.24278416 -8.233298 -2.591823 3.103723 0.36324185 3.1419208	8-demethyl-8-(methylamino)riboflavin is a benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by a methylamino group. It is an aromatic amine, a benzopteridine, a tetrol and a secondary amino compound. It derives from a riboflavin. It is a conjugate acid of an 8-demethyl-8-(methylamino)riboflavin(1-).
11966142	6.0110083 21.608318 3.0375357 -13.070733 4.3996224 -29.88352 -3.1512666 16.671629 2.5993032 13.697625 16.139212 -24.69346 -1.1259047 11.521711 4.105324 -9.852719 4.295994 -3.255904 -37.814262 16.449568 -26.904076 -20.62829 -22.039576 -22.288689 -20.577711 8.886295 5.815737 25.66069 -10.495157 -17.291601 1.1074009 -2.3327243 -0.2948733 20.580965 25.664503 11.798843 0.50741374 20.30305 -4.234045 7.154269 -11.442647 -3.0041337 -7.385814 -10.608436 -25.923925 -1.1687548 6.8292813 2.9653394 -1.6860675 16.209297 22.894999 -0.12932818 12.137042 13.516875 20.890667 -7.270867 5.7539744 -0.27073157 -7.965607 -15.69223 1.1388519 -20.065971 16.60279 25.603664 -5.232398 1.483232 9.568714 3.510997 5.0183725 2.96121 -0.52287793 11.24407 -26.966068 9.975939 -3.397327 2.3525136 -20.970404 13.678119 7.2349696 11.253721 -13.198972 -6.7549624 -1.6933228 13.675173 3.8913155 -6.915658 16.487165 7.764244 26.577797 -11.865023 -5.4197626 -2.1529162 7.5100846 2.7910213 -5.9676223 4.9061027 12.161133 0.18168372 4.0618863 6.8719034 11.943869 11.474225 -14.193622 -4.1316504 -2.5137866 -2.1235876 -3.2116294 3.1819143 5.4329133 26.849358 -21.397295 -7.8856525 -18.138683 -2.1619253 13.446865 -4.830007 -2.9368403 5.936052 16.014488 19.719688 20.958687 3.3981133 -28.744059 1.938023 10.053842 -27.133526 34.500576 23.770134 -6.1507936 19.36157 22.293774 -1.4975319 -23.0545 21.219498 28.212353 -2.5870924 6.182922 3.1074963 36.811676 12.920868 -7.087251 -5.92004 3.4699464 20.376255 30.978922 -32.626034 -8.4692955 27.69853 -26.50176 4.3065305 14.062328 -2.0023003 -31.015633 9.172451 -5.7742467 3.1562736 21.75441 25.383093 28.347416 -12.035715 -17.116417 2.6581879 -23.68351 -16.348326 7.8950505 -11.130198 34.62087 14.681016 -17.755554 -1.650054 5.277434 18.957516 9.832577 -4.649578 -2.3165162 -11.146996 31.019625 16.496288 -11.765873 -16.549892 4.413151 -2.1887894 -8.812921 1.1030716 20.120407 5.1428986 -3.0408468 -1.0132585 6.4285126 6.150485 17.612543 19.411968 1.3225516 -9.702233 -3.7224483 6.6862893 3.6296139 -0.5259154 -0.946559 -1.6229011 -8.966296 -8.150414 15.297151 19.97665 3.2458384 -0.3640338 4.306124 -3.2545888 15.220933 14.202443 5.9006124 1.4558154 -2.3225653 1.922852 -1.3305507 13.900373 -8.534053 10.01668 16.633593 -2.672193 -6.0812883 -8.975196 -10.135641 9.892538 -27.276857 -9.750726 -9.17347 4.8597956 -2.9937513 4.371646 1.8674225 14.654362 -11.223731 -8.474183 5.3948636 0.25327358 21.449303 -4.629901 -4.457618 -6.3948693 2.3030899 2.8267229 1.9708661 -6.784659 15.495724 -0.49940607 -1.3366041 -11.561649 -7.4239573 -0.7195492 17.307795 8.396476 5.56933 4.526829 -3.8346026 6.406498 6.3246927 -21.2886 -6.1649094 1.2926859 -2.1793885 -10.290635 -6.1299834 -1.4780364 10.225644 0.3044315 11.450525 2.5540612 12.515101 -9.249428 0.14058092 0.72636926 10.395152 -2.3446715 28.563055 7.7170677 -1.5829936 -11.926438 1.6443821 -0.70439243 -3.2547882 -5.113793 -9.382474 3.4947877 18.777565 -9.253462 -3.6890047 -5.722637 12.570685 -3.3683329 19.446356 -1.6904302 19.646273 -12.65183 -1.6709299 -26.335949 -3.1735198 8.7804365 7.8772187 9.446897	2-hydroxyphytanoyl-CoA is a multi-methyl-branched fatty acyl-CoA having 2-hydroxyphytanoyl as the S-acyl group. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a phytanoyl-CoA and a 2-hydroxyphytanic acid. It is a conjugate acid of a 2-hydroxyphytanoyl-CoA(4-).
16126791	0.81780815 6.3595357 1.576169 -0.40725994 -0.94911337 -12.161063 2.040268 1.7568005 5.6697087 2.5884752 0.7980468 -2.9937432 -4.706885 3.6685896 1.0317287 -1.3856721 2.0794222 -2.6090543 -10.947382 6.813026 -5.099312 -7.8580728 -6.863404 -2.8741958 -5.614779 1.6536012 0.9966341 2.8602915 0.4011714 -2.0816503 -0.73110837 -0.026961416 2.3209283 5.1017237 9.201683 1.0409847 -0.15799543 4.2388477 0.90094084 0.60353816 -6.363654 2.4857767 -1.6399674 -0.70239633 -3.2525244 1.2808039 0.95636463 1.1802728 -1.8234028 7.3030267 5.8138404 -1.5292418 4.463235 1.4639534 8.195818 0.26779395 -1.3672823 2.6966774 -3.3402853 -1.5819863 2.532765 -3.7646382 1.5912493 4.162497 -3.0758748 1.3820941 1.43897 2.0820565 0.7796686 -3.1689215 1.0711949 3.956638 -6.728688 1.7060633 -0.055154175 -2.7648644 -9.075516 5.0159287 -0.5143339 1.7631024 -3.2694662 -5.622216 -2.6029103 0.74187696 1.0943077 -1.2655325 4.9287148 2.3483212 3.0270038 -1.5026436 -1.1307693 -0.879567 -0.47281462 1.3337747 -2.3138714 -1.2347157 6.30952 0.40566877 1.3570282 -2.2073002 5.5448165 -0.13874537 -7.1233544 -1.2808791 2.8411257 0.49776277 -0.6138959 -0.2529962 1.7810898 2.5027926 -4.9942875 0.9517362 1.6800393 -0.40888608 7.3906074 -4.200485 -1.044442 1.1475865 5.374708 3.3876243 5.7459726 0.35962534 -8.396328 -1.9858117 2.1202948 -8.009883 8.218789 5.13597 -5.7560716 4.4683332 1.0257059 2.2600024 -6.2820253 6.956069 11.815186 2.078808 5.872424 -1.3948607 8.734708 6.4515944 -2.0975273 -0.30781028 1.196203 3.0337548 11.101491 -5.014401 -3.4298143 8.433072 -5.9171424 1.8602769 5.818728 1.5824888 -6.3441772 -0.47771522 -0.15298629 3.6919074 9.66906 4.517925 8.410278 -3.3815107 -8.364081 1.841042 -5.3497314 -0.8265758 2.1338646 -3.8287737 14.521055 3.014778 -5.995162 -0.6608957 4.4362006 6.009758 4.617427 -1.1293079 -1.0316956 0.08269167 6.938173 5.1801443 1.1217766 0.51810443 -3.6263454 0.6493434 -5.8178 -0.4527083 1.6992347 -2.1380143 2.0530727 -3.849981 0.73455906 -0.9112164 4.710579 4.425476 2.8118956 1.939639 -1.6842525 3.969595 2.88716 0.44709212 -1.8649547 -0.6028898 -2.2373056 -1.3400822 4.7233534 7.30004 2.7112267 1.2705903 -0.071774706 1.7263383 2.1365478 6.3242946 1.2925735 -0.44526765 -3.9999626 -0.69440234 -0.6551202 2.7194319 -2.0582008 0.9868132 3.8118882 -1.7977362 -2.5786645 -2.809141 -1.01355 4.8983097 -1.7512338 -6.0572667 -3.5759168 1.0608807 0.88296336 0.15142682 0.11558792 3.1448689 -0.027977973 1.7765987 -1.3189957 -0.07327616 5.9484935 -1.5998616 -4.6750126 -2.571817 -1.024378 -1.0494759 -2.3344004 -0.5322244 5.1720123 -0.26571858 -0.36051407 -2.0204592 -0.15654388 -2.1706383 2.8616006 1.4617453 -3.101331 3.1025696 2.9365182 5.2406607 0.4000509 -8.250702 -1.9314073 2.3238006 -3.4149282 -2.1234968 1.5036869 0.3977059 0.91487527 -1.7016141 3.8466415 0.5054892 3.8127968 -1.3205096 -0.12307549 2.247137 3.016272 -0.9392563 7.48455 6.8448944 -0.26658243 -5.5087066 0.91198206 2.5271938 1.9147451 -2.9434948 -1.0535865 -1.1767617 3.9487987 -5.4343514 -1.4197488 -2.8813555 4.6381364 0.64804095 3.1296802 -4.225627 7.0324454 -1.839244 0.5549339 -6.6698413 -2.4064643 -1.13919 5.4396105 2.6082306	D-glucuronate 1-phosphate is a carbohydrate acid derivative anion arising from selective deprotonation of the carboxy function of D-glucuronic acid 1-phosphate. It has a role as a human metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-glucuronate. It is a conjugate base of a D-glucuronic acid 1-phosphate.
60198	3.8753436 6.6062117 -4.99798 0.15697289 -4.4897666 -4.9129863 -7.4541893 -1.150736 1.4962661 9.389563 6.003671 -5.8398046 -0.87605864 13.211154 3.160235 0.06686574 10.762195 -1.1064994 -9.02808 5.2341404 -6.0330925 -8.605326 -7.318418 0.808002 -5.270381 0.7365804 -1.5877463 12.566468 0.13385001 -4.9358387 -0.28290582 0.2855692 -0.59263813 4.952631 6.97861 0.35698697 -1.3561566 3.511455 -4.6148076 -1.1440594 -2.5744498 2.293328 10.430482 -4.2511196 -0.11968902 -5.0766177 2.9027312 -3.7856379 -2.709236 3.7266774 6.6848235 -4.1217375 5.3703017 0.989693 0.41952643 6.7193933 0.016718708 2.6991634 -1.7137127 0.5232695 6.315701 -3.8407228 -5.6492753 5.7257257 -1.8337421 -2.0099263 3.1019833 6.284783 1.0469946 -1.5478089 -3.1515207 1.6673428 -4.0748086 -1.2155386 5.675056 -5.63222 -1.2044705 8.626858 5.577625 5.7654166 -1.172281 -2.8830707 -0.4611308 6.818119 1.6512713 -5.961499 3.2598827 -3.9788344 10.645743 -5.597748 3.5313501 -1.3513067 -2.6156604 0.9735652 -3.367703 5.4288044 -1.1730797 0.8275549 -4.742493 -2.3144112 -1.8411654 -9.904112 -8.368752 -0.03925568 6.7600303 3.2728715 -4.5517936 -8.076102 -4.516813 6.5365763 -8.731983 0.19600357 3.0462835 -0.08683795 6.225029 -3.0404944 0.09289208 -3.673541 4.555191 5.1754107 2.425642 1.1440818 -4.207245 -3.9230738 8.348217 -8.185714 7.346312 3.0355997 -3.2456005 8.043257 4.2076197 0.98064315 -7.231274 -0.7695646 8.45425 3.588723 5.0966096 4.1244 4.234296 7.707413 -4.7810836 -0.858759 -0.20994934 5.020013 1.0472462 -2.2352614 -5.0450172 1.8847854 -3.6172364 -0.91789633 -1.4758484 -4.607332 -7.914323 1.9111724 2.4059198 -2.9492838 4.8489656 2.435421 1.9107022 -3.5997028 -1.8068751 3.1517794 -6.0255795 -3.638977 -7.0693693 -2.2021427 6.5143986 0.850211 -5.6397076 -3.7677 -1.4342173 2.890007 1.7387657 0.005762331 0.31159565 -4.3691616 -0.019209266 4.798242 -1.380241 5.361814 0.16093771 6.030834 -7.523871 -3.0608702 5.3226895 -0.8845146 -7.2085524 3.761465 2.996976 2.3507068 6.5897164 4.5426717 4.442309 -4.51461 -0.14102665 0.64012516 8.504995 0.04495368 1.065164 2.261146 1.678917 -5.041101 4.179228 5.6286383 3.2956107 5.878473 3.4553614 -3.085868 2.701667 4.1235075 -0.849017 3.4966912 -1.9585886 -5.196327 3.7967756 0.7459337 -0.4799211 -3.3314848 -1.8811631 0.6089389 4.8118196 -7.753916 -2.7226415 -0.12164262 -1.1677475 -6.2326417 0.7807009 -0.8678118 0.81337935 1.4421993 0.65425134 2.6173022 6.573933 -4.19763 1.2963557 3.5180938 2.8428597 -0.23382962 0.36675856 -9.113285 -4.512365 -2.5207903 -5.468377 2.18275 -6.3214283 -3.5852034 1.7889132 4.4015894 -1.8382964 -5.072364 2.8810914 2.760005 -2.7594762 1.8310592 -0.42080593 5.1557813 6.2253714 -1.8137951 2.48112 -0.01676087 -5.163827 1.2154263 -5.6883187 1.4508849 -7.797954 -4.769253 0.8928159 -3.194863 2.1763706 -0.06839608 -0.27996507 -0.40039775 -4.9548893 8.181243 6.1024647 -3.9210682 0.010226347 2.5864437 -0.96173626 -7.466531 -10.936181 -5.441922 -1.063723 4.1286345 1.2192479 -5.889041 -9.272464 0.7911535 8.035032 3.354447 -0.5097215 -0.76107514 11.0447 1.68165 -2.699687 -6.7174606 5.0375195 -3.417549 -0.55405796 5.683408	Exemestane is a 17-oxo steroid that is androsta-1,4-diene-3,17-dione in which the hydrogens at position 6 are replaced by a double bond to a methylene group. A selective inhibitor of the aromatase (oestrogen synthase) system, it is used in the treatment of advanced breast cancer. It has a role as an EC 1.14.14.14 (aromatase) inhibitor, an antineoplastic agent, an environmental contaminant and a xenobiotic. It is a 17-oxo steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a hydride of an androstane.
25202344	1.5558866 2.6025448 1.0349839 -5.3124137 0.08997458 -4.23728 -1.3912717 5.58904 -4.3698316 3.7185364 4.1011615 -5.75979 1.0333073 -2.4979084 -1.9915892 -4.338097 -0.5372759 4.636109 -6.6768327 -0.71519244 -4.571618 -3.2296169 -1.3044869 -10.090439 -2.0619752 6.719969 1.3233382 7.2002325 -4.0717525 -4.4841065 -0.7720305 -4.9760313 0.18334252 5.020414 5.81947 5.0831103 -3.3386405 11.121626 -1.8051008 7.0833764 -1.9542859 -7.8943973 0.18186346 -0.96430254 -7.928123 1.3350172 -1.5489906 1.7610924 -1.7912152 4.17973 6.0602107 2.4863794 5.543897 4.675433 3.769769 -5.060435 0.56650984 -2.0535097 0.39901015 -1.7256217 -0.97466177 -7.2149925 -0.09295069 8.501929 3.8599744 0.7580362 -0.26000828 -0.5321643 3.7371676 -3.3651958 0.979144 -0.508651 -3.4353728 3.97575 -2.5895524 -0.09038311 -0.83211964 3.2898505 0.8021208 1.4847978 -5.5665903 -3.2806585 0.33573818 4.546701 1.3858466 -0.26685095 1.5528245 2.9899278 6.7604866 -3.9640303 1.3046503 6.5640078 4.4821863 -0.563479 -0.49953192 -1.44057 1.110794 -0.8262274 3.488339 4.815943 4.2543592 3.1609826 -4.155465 -1.3552393 -7.583934 3.8322232 1.198663 0.3946431 4.007434 6.058663 -4.128619 4.3973923 -7.0077806 -0.9138469 0.80689055 -0.7353994 0.16122028 2.2751107 4.170614 7.772236 9.42157 2.5610492 -4.870541 -1.1270158 2.2552755 -11.288939 5.2416883 7.801983 0.72083163 3.763812 8.950743 -6.0191393 -2.8902597 2.3234355 4.416255 -1.9949661 4.3533344 1.3127915 11.0501995 -0.43997058 -4.75867 1.0809424 0.7422005 5.222285 8.111257 -11.073989 -3.682528 8.37524 -6.1820707 0.5791238 2.6376839 -0.2965238 -6.036351 0.90338135 -3.584854 2.7725787 5.1926584 6.8562813 10.930242 -0.21298984 -8.759471 3.4152133 -3.7411394 -6.034674 5.821822 -0.4206562 3.2188606 7.62474 -3.8910134 5.375287 2.6020546 5.9628706 -1.0153514 0.5736176 -1.5649168 -1.2039516 9.743186 3.2026174 -8.45346 -10.103085 2.3379817 0.7537182 -3.6927013 1.2931869 5.2835402 2.8466432 -2.59754 0.83520246 3.933189 6.9180517 3.0975125 10.258418 -2.093379 -0.36156958 -2.4002414 1.9662039 1.1965203 5.7395644 4.138328 0.73278236 -7.173059 -1.0291215 3.3496132 3.3580806 1.0507951 -6.085457 1.2054825 1.2278116 0.94634724 0.6594984 -3.5279374 0.043798447 4.2020626 -7.9191847 1.3814514 -3.2944221 -5.751494 -2.240948 6.484623 -2.6102211 -2.5819838 5.0300617 -4.7091017 4.072917 -13.441784 1.7981392 -2.9304838 0.14553416 -6.0778785 5.485017 -0.9890878 1.0782456 -4.8892403 -2.9957545 0.92327154 0.3337322 8.79864 -1.109132 -2.5776763 0.95911634 -0.6697886 -2.5935168 1.7417054 -2.4534483 2.421278 2.2788486 1.5934746 -0.61077577 -3.4441607 6.1392117 5.53693 -0.9087995 -1.0620786 2.6510696 0.83156943 -2.4370906 5.6092734 -6.388874 -4.8223305 -3.6409967 1.4957436 -5.2654614 -0.060179435 -3.6846342 2.8807724 0.5349841 0.98695683 -5.250612 6.3361454 -2.3781693 -5.3885417 -2.2685723 2.4925451 3.1850977 0.018382702 8.150533 -1.8273746 -3.086034 4.2014804 -4.0980506 -5.571282 -0.78859437 -3.2010498 -3.2356863 6.8272214 2.4706464 1.3057586 -0.5898716 5.418843 4.857744 7.288411 1.9273244 3.9310138 0.27790934 1.8123664 -4.345718 4.3780417 -0.28349853 4.696146 3.785274	16-oxohexadecanoate is an omega-oxo fatty acid anion that is the conjugate base of 16-oxohexadecanoic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, an aldehydic acid anion and a long-chain fatty acid anion. It is a conjugate base of a 16-oxohexadecanoic acid.
119058213	4.278608 8.732551 1.5113622 -8.47047 -2.152939 -9.444244 -4.581335 3.2936563 -9.728802 6.537702 12.856155 -8.995735 5.2167344 1.9961278 1.7969995 -5.258213 4.2632656 5.0545473 -13.994205 5.087972 -4.952014 -5.028605 -1.2311771 -11.560287 -6.1653466 5.96548 5.226268 13.40538 -6.863079 -8.090696 -0.88516414 -6.2115726 -3.3760452 7.5874715 13.613408 9.388776 -0.6957648 9.136646 -0.17662421 7.818122 0.9887236 -8.2494135 -1.6152397 -1.6575795 -10.681163 2.4582937 -0.5826666 1.9508798 -3.444949 4.8818398 8.847243 6.1767955 5.773625 6.51832 3.8377333 -4.8216043 -0.77709717 1.8284819 1.585156 -5.315294 0.30234733 -10.015448 1.0510932 12.649602 1.1748084 1.6498861 3.6332014 1.2902963 5.642251 -9.131209 5.2459507 0.47341898 -7.96696 2.1136227 -2.8667927 1.9838659 -6.924893 8.003384 3.025053 5.961522 -6.870398 -1.2292223 0.8630733 12.289095 3.303251 -3.2683973 -3.1479933 1.1063476 11.73135 -6.2274246 2.7475548 3.343424 6.9498496 0.06421253 -1.8889729 1.0079863 -0.2571156 0.19635367 -0.15257762 3.8204641 4.640264 2.0097034 -6.722984 -2.8305721 -6.7033143 5.1754665 -3.532937 0.56363386 3.5034916 9.261055 -7.5986524 -1.0368873 -12.547012 -3.96475 -1.3787671 1.1956729 -6.5407133 8.4459305 6.146898 11.0231495 13.924971 0.6534456 1.8654206 0.70456314 9.174775 -19.550537 12.1388035 14.617362 -5.240183 9.395339 11.90022 -5.9460535 -6.179288 4.752866 9.025716 -6.0205207 1.3266718 1.0444978 15.43415 3.3608732 -3.9106832 0.17138928 4.310777 6.564388 11.181423 -17.088717 -5.058891 9.577919 -7.7238283 -1.1515981 -0.7213017 -2.4562278 -10.337811 3.768647 -1.4982054 0.81694734 1.4530555 9.609895 15.568089 -3.173287 -12.976318 6.305628 -1.7335601 -6.9720435 8.268318 -0.990366 6.2519937 11.333856 -5.388347 4.960981 -0.32905617 10.545576 -1.3779364 4.3089957 -2.5172136 1.4260602 16.216059 6.4930964 -10.488359 -9.441947 3.6816654 1.545918 -8.046169 1.2130296 8.383088 4.87668 -6.0327735 -1.1363333 5.0068645 8.487886 5.1914463 13.11872 2.29628 -4.8252363 2.4983134 5.555154 7.6821976 4.7946467 7.0830526 1.4666181 -1.6915535 1.4916924 3.0156462 1.7238688 3.2444608 -5.3212857 2.5589154 -4.1073585 4.366035 -1.4332786 -2.640123 1.7703952 5.9621425 -9.291416 4.2807446 -2.3255186 -2.0256662 -6.768901 7.4927797 -3.5586395 -3.2858117 10.075268 -6.5427723 4.881097 -17.315031 4.4261446 -9.023272 1.440627 -6.15153 7.3182774 5.6094985 3.0352845 -3.3153648 -6.2091136 4.2320232 -0.55943274 9.587439 -3.5324512 -8.6626215 -6.835482 -2.375989 -0.8458935 1.6512084 -3.6384072 0.64286643 4.327386 -2.7254348 -1.6328869 -5.642634 10.240509 10.357526 2.9504862 -1.0230384 2.7510262 2.6042557 -5.5495677 11.148428 -1.9853549 -7.8182077 -4.327056 4.87317 -7.3063827 -3.778273 -3.267169 3.7521615 3.0483918 8.916612 -2.4219625 9.824175 -4.2165594 -5.459327 -2.6969495 1.2945151 3.8579168 1.0193313 11.2953005 -1.0057713 2.527362 5.9538517 -5.2806025 -9.125424 6.6173735 -3.7445602 3.0039291 9.780516 6.888183 1.051447 -3.1483684 8.636385 6.008741 8.548154 0.9687071 6.6460595 -2.7550528 1.4301686 -4.092453 1.478449 1.5338085 4.271804 2.8215408	N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a N-acyl-L-alanine, a lipid hydroperoxide and a N-(fatty acyl)-L-alpha-amino acid. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alaninate.
91619	0.017426096 3.0828953 -1.0387216 -1.4191982 -0.17590073 -3.9851592 1.5355341 2.934582 -0.78474945 1.5917366 2.2446723 -4.9565163 0.026585627 0.587552 -1.4470861 -1.4659336 -0.46562445 -0.4442161 -5.4919176 3.5921516 -4.1752477 -4.039844 -3.3995545 -2.5496078 -2.5822692 1.7090352 -0.21162502 1.4763868 -1.8832142 -2.8531954 -0.72132206 -0.20797494 1.4229531 2.816979 2.9401894 1.9237947 -0.5144918 2.7865188 0.21943362 2.824063 -1.8579978 0.54897594 -1.671737 -0.90834177 -4.66708 1.5621792 0.66800755 0.26149 -1.9096061 0.858213 3.1058064 0.058606595 -0.06447373 1.5444145 3.166458 -0.4325527 0.4988152 -0.42730063 -1.340524 -2.02309 -0.6002698 -3.0115616 3.978648 4.718921 -2.332337 2.660881 1.1829927 1.4057178 0.54633176 0.8646692 0.78200555 2.5527806 -4.894861 0.75625855 -0.99694574 -0.2717568 -2.1150742 0.71615803 -0.030212402 2.256142 -2.8156428 -1.6866515 -0.7343133 1.4051151 0.4691528 -2.1692772 1.9337225 2.4097118 2.9048018 0.29658535 -0.8977575 0.25536755 0.36475453 1.428585 -1.6611395 1.1692214 2.3145363 -1.5197207 0.10857782 0.2413007 2.8981452 2.3936977 -2.3925674 -1.4697337 -1.6482617 -1.6782731 -0.10529534 0.58309615 0.14383653 2.7221942 -2.3793886 -1.7077078 -2.4021344 0.54998565 0.5492674 -0.527182 1.1562215 0.38598534 1.8962469 2.2028074 1.5014902 0.8917094 -5.3449736 -0.46135658 -0.03943815 -2.1025038 4.476167 4.2001314 -0.7676624 0.93204325 4.172251 1.0235846 -2.7586331 2.1097448 3.681934 -0.68223816 1.1464392 0.611705 6.461332 -0.12986526 -0.4073976 0.7793584 0.36166555 2.6836016 5.09684 -5.1830883 -1.5703135 4.165503 -2.6984725 1.541273 1.9024386 -0.23932016 -4.6681976 0.3987615 0.08080016 2.216641 4.700749 3.637637 2.8952122 -0.648272 -2.6254344 0.77395207 -2.7126808 -1.97125 0.3102401 -3.4999123 5.811196 1.8358114 -2.4779887 -0.20029303 0.5653238 2.9776459 1.8527292 -0.19790612 -0.66513133 -1.5989499 7.298253 2.6515145 -1.7948503 -3.8957064 1.2974075 -1.2571772 -3.163735 -0.39895138 3.6281197 1.9251666 -0.85742486 -0.82113504 2.3719153 0.613227 3.62933 4.6351576 1.7656049 -3.105597 -1.4054829 1.6809994 1.4843577 0.83162045 -0.48232776 -1.3210603 -4.3762584 -1.312933 2.3910353 2.2162118 1.1092927 -0.010149494 1.3330777 0.6460893 3.0810535 3.0211456 0.7492437 0.7580457 -0.49043822 0.024024993 0.80060434 0.7249896 -2.6425433 1.3881937 4.357808 -0.2541114 -2.5157008 0.5982429 -1.8424898 2.5124168 -4.8454075 -0.8460971 -2.835797 0.62053055 -2.8312263 1.4551443 0.26055306 3.1205935 -2.8829684 -1.2349651 0.4666705 0.403855 2.3116093 -1.1412802 -0.63368887 -0.9915704 0.53240705 0.40473622 0.13233662 -0.4412507 1.5673698 -2.3200102 -1.4526217 -1.0532497 -1.346594 -0.14651343 2.3394194 0.9502653 -0.30903423 2.0593739 -0.50055677 1.039502 1.7659335 -3.8912206 0.52783567 1.3180444 -0.31896687 -2.259492 -0.3993376 -0.8443073 2.6413946 -0.13737248 3.5419288 -0.18846406 2.0765946 -2.1525986 -1.3389186 1.4279302 2.448755 -0.79203683 3.619578 0.846371 -0.39575458 -2.2880468 -0.3830016 -0.79710233 -1.0318692 -2.1933386 -1.6849713 -0.07400131 3.235669 -2.1340191 0.93811494 -0.055254713 1.1696961 -0.27500227 4.053153 -2.28879 1.7475908 -2.442187 -0.9121989 -2.963323 -1.0005714 1.5161225 2.7687833 1.8533344	Glufosinate-P is a 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid that has S configuration at position 2. A glutamine synthetase inhibitor, it is used (generally as the corresponding ammonium or sodium salts, known as glufosinate-P-ammonium and glufosinate-P-sodium, respectively) as a herbicide to control annual weeds and grasses. It has a role as a herbicide, an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor and an agrochemical. It is an enantiomer of a (2R)-glufosinate. It is a tautomer of a glufosinate-P zwitterion.
9877608	-0.7088141 2.7968261 -0.7302814 -1.292801 -0.5058971 -3.4452908 0.7132646 1.3878803 -1.9041258 2.5358756 2.2618022 -4.839603 1.4613583 -0.7948501 0.26588392 -2.1145175 -0.97689694 -1.3681133 -5.817795 3.7672462 -2.9317043 -2.1736183 -3.6835828 -4.3649917 -1.9047549 3.5689373 -0.05406779 2.476578 -1.9694726 -4.291318 -1.6154337 -0.7560659 1.8082798 4.6951675 3.0304813 1.261677 -3.1835396 3.513915 2.8495488 3.1905541 -1.4814916 -0.7856851 0.11635989 1.3341326 -4.811416 0.24948126 0.72222495 0.0812895 -3.0905302 1.857966 2.816692 0.1111528 0.61691797 2.2632709 3.4358358 0.09349327 0.29432434 0.17280507 -0.027476463 -2.0329635 -1.5886856 -4.435795 2.500168 5.7525115 -3.4851792 2.3761957 1.0322944 1.8373619 -2.1190882 1.5897511 1.012026 2.739605 -3.381843 -0.52967566 -2.203536 -0.20525387 -1.8813682 0.6046971 -1.4786193 2.2758377 -3.548009 -0.83431315 -0.5968314 3.4203415 1.2727039 -2.0883362 -0.3318183 1.6202333 2.2070186 -0.38910207 -0.9964197 0.3518336 0.47862867 1.8976296 -0.7961868 -0.8371408 1.1773331 -2.3881752 -1.2781322 1.0993354 2.3376367 2.222537 -1.3890364 -0.59880495 -0.39291054 -1.2903147 1.0159464 1.9288231 -1.023249 2.2648926 -0.7529973 -0.2992043 -2.9362197 -0.24001591 -1.5443733 -0.81107515 0.873869 0.44298843 2.1977758 3.5156913 -0.5144455 0.69659483 -3.3565547 -0.35237157 0.20212863 -1.7052844 4.5794144 2.808394 -1.1494169 0.48674628 3.9577289 0.047400743 -1.3835087 2.7049258 3.1710572 -0.9029457 -0.82659256 0.5954438 5.7923517 0.56323993 -0.124814585 2.0875146 2.1065009 3.4703333 6.3737307 -3.9870803 -2.9021788 4.714222 -3.0058746 1.3869903 1.698608 -0.20325524 -2.5652275 1.1887492 -1.3329735 1.6886592 2.9122138 3.4851565 2.568787 -2.4512336 -3.4722812 0.7400274 -0.6733848 -1.6334647 1.0673877 -3.9212165 6.5124717 3.6502733 -1.5104883 0.49206543 -1.8420115 0.61011434 1.5262417 -0.032647923 0.24194843 -0.9897324 6.7342997 1.4589344 -2.930047 -3.7748575 1.3219756 -1.8110487 -3.109203 -1.2267027 3.0346463 3.4478848 -2.509742 -1.7540979 2.722441 1.1678287 4.4475274 3.9660823 0.8383525 -2.861889 -1.797663 1.6822549 0.69799656 0.8843547 2.5669823 -2.1096177 -3.069533 -2.064442 1.5704123 2.235889 -0.120038785 -1.3412744 1.5633392 -0.543581 2.3533158 0.91978574 -0.12558192 2.3496654 1.5939562 -0.44601673 3.498791 1.9930072 -3.5403066 1.8135619 3.6183243 1.0765089 -0.28480405 0.58019376 -1.2899038 2.3582263 -7.153607 0.3559404 -2.3965614 -0.79627246 -2.5689833 2.359933 1.0634614 3.6488447 -2.7585964 -2.0032203 0.44993246 1.4746574 1.7925519 0.23255911 -0.33359098 -1.2028881 1.3379412 -1.078581 -0.14865264 -0.12276882 -0.95627564 -2.3903024 0.810802 -2.7238107 -2.9982448 0.3195446 3.6256008 0.774973 0.090673596 2.7153282 -0.09916531 1.2014308 3.6704602 -5.076408 -0.5138463 -0.48063862 -0.05085583 -3.3323128 -2.387333 -0.83615905 2.381588 -0.37453678 5.004251 0.6751641 4.607239 -1.5872011 -2.7821193 0.91396 3.1427991 2.9050162 4.2482333 0.52515554 -0.15480787 -0.26707482 0.018835805 -2.718795 -1.1972872 -2.0204437 -0.5532173 0.97283757 4.120563 -0.7315885 0.17728585 1.4139128 2.2191322 0.56466305 5.7796054 -1.1386305 1.9292883 -1.6260813 1.2766205 -2.8784633 1.0512094 0.89783144 3.3579965 0.6815564	S-(2-boronoethyl)-L-cysteine is l-cysteine substituted at sulfur by a 2-boronoethyl group. It is an organoboron compound, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid.
2237887	-0.9311164 10.453544 -3.4981596 -6.157312 2.5329158 -11.223632 -11.327616 5.1922693 -3.678969 -0.03179981 11.768648 -7.877549 0.20895427 5.2650533 4.1078324 -1.1207721 2.949166 0.609429 -14.645481 7.401867 -9.6683035 -6.4400277 0.919889 -10.52423 -0.8064008 -1.3436894 -1.2010616 9.936764 -1.6144824 -6.903947 -4.2459207 -5.783624 8.395036 6.7342267 -1.4790856 10.816803 4.6187787 4.727954 1.6606565 2.2162523 -6.538552 -0.12013664 1.0675284 -7.8967967 -2.6623313 -3.0816715 11.508812 -8.395967 -3.353825 3.8773668 10.772945 0.57384187 8.423279 6.9089537 2.786017 0.2451633 -5.1342206 -6.6605277 -9.811823 0.68786055 1.571272 1.281909 0.8525002 3.0785322 -1.5255786 4.5664625 2.9174376 3.9448893 -1.7062876 5.406785 1.913902 4.5220265 -2.309478 1.4154518 -4.072086 -3.6679003 -4.5848923 6.676426 13.30857 9.507228 1.6531031 -9.269213 -0.6881363 -1.3114443 -0.80658877 -5.211939 -0.9408814 0.8054167 10.600863 1.1562058 -1.5583838 -6.5656824 0.71659505 5.4321136 -0.43095934 3.1031592 0.7454066 -1.3735937 -9.773875 -0.112514205 0.32091856 -2.7835805 -8.957248 -4.9250355 1.8904995 0.59810996 0.18773219 -7.163016 3.6347568 2.60284 -4.885101 -8.108106 -6.119393 -2.601084 5.950271 -5.4606285 3.3934398 3.1961608 -1.4962652 6.9371653 4.1394753 -6.359764 -7.4452477 -5.923793 10.396964 -6.871154 8.01061 6.235923 -0.55552053 2.5255358 5.8497305 -2.6357174 -13.159015 8.517581 7.684173 5.8356705 -2.7739007 -8.843954 5.2080126 6.344002 0.6035901 -2.08492 -1.6790986 4.0320354 12.658119 -12.109384 -2.142138 7.133286 -9.223319 0.7563747 11.80475 -5.8685846 -12.668594 0.35871935 0.73955494 0.2589268 9.169277 -1.4500263 -1.3156945 -8.424514 -3.974231 -1.5661256 -7.3651814 -3.9884546 6.4435716 -6.989716 16.861887 8.327982 -9.70328 -5.9271092 -0.8315452 -0.5448056 10.856205 -3.664278 6.652479 -6.3775606 9.088125 -0.9051153 -8.630099 -0.73859704 10.104248 0.65635926 -8.611382 -3.224258 5.286755 3.0069346 -11.986618 6.0304136 -1.9712355 -0.06111937 11.902197 0.84186137 -1.2771921 -3.4957862 -11.590359 -3.9540842 6.213347 -2.712437 -2.9687917 -2.904371 -1.9973638 -15.27832 4.90624 4.93818 0.5999135 1.0395352 1.4498422 -1.5686918 8.556291 4.2603784 -7.000338 11.541926 4.554016 1.7591515 7.1115966 0.022227176 -5.195708 0.5830635 -1.8820617 -1.8204441 6.1215954 -9.975503 -10.520136 -3.2901206 -7.067035 0.0808933 12.574475 -9.55648 3.9608767 -6.3584785 4.938336 13.487151 2.568631 -1.8027229 -1.7422409 2.313702 -2.301454 1.0027727 0.5014162 4.5180235 1.9798517 -8.015498 -4.071726 3.3887193 -2.7251856 -4.4515967 9.781804 2.3483508 -8.685128 3.8161793 2.8109775 9.872915 7.901672 -5.2268085 -10.938474 -3.5632765 8.100116 -5.0168185 3.5623446 -10.590027 1.0588199 -3.8526392 -4.562595 5.10824 -9.679422 -3.1865964 -3.6211684 3.5337749 3.6947374 5.6723022 4.443639 -3.6137807 6.3047414 14.401607 16.712048 -9.756238 5.2192154 7.3612413 -1.4895589 0.34323674 -14.352355 -10.34188 -7.6160817 8.89086 4.555467 -1.4668452 7.5791597 -2.1436915 4.291514 -4.3799367 6.6715603 5.640265 6.0912633 -7.0716662 7.9146137 -2.398255 3.355187 3.5795293 1.6242436 6.0145817	2-[(benzoylamino)methyl]-3,4,6-trichlorophenyl 4-nitrobenzoate is a member of the class of benzamides obtained by the formal condensation of 2-(aminomethyl)-3,4,6-trichlorophenol and benzoic acid. The carboxamide is further esterified at the phenolic hydroxy group by 4-nitrobenzoic acid. It is a C-nitro compound, a benzoate ester, a member of benzamides and a trichlorobenzene. It derives from a 4-nitrobenzoic acid, a 2-(aminomethyl)-3,4,6-trichlorophenol and a benzoic acid.
5314231	-3.6906934 3.3938706 -1.4276576 -0.89141065 0.5012945 -6.8449607 -4.7282505 0.25446004 -2.1488698 2.1410427 5.4428163 -5.242834 -0.046484426 8.973692 5.893851 0.31038812 3.336809 0.08120121 -9.2352915 4.840808 -2.9082923 -2.9896562 0.23731674 -4.2050214 -0.21574348 1.0758157 -1.1736498 7.372972 -0.1347445 -2.2691479 1.5178523 -2.1216192 3.0665965 3.724474 0.7656608 2.2205954 1.5413938 2.0011337 -1.1140085 -2.4731593 -3.2031271 3.6328 0.9238785 -5.1628933 1.2683747 -6.527921 5.861325 -4.1105385 1.8824445 4.922489 5.5862136 -1.8236461 4.0076694 1.4268912 -0.1777472 1.5609529 -5.22995 -2.1213212 -3.9502425 -0.632853 -1.9825739 -0.4798192 -2.4962683 4.004142 0.07320782 -1.8283796 0.9236416 1.8191955 -0.07560331 1.7765361 0.14448628 1.3210046 -1.5395148 1.5018885 -0.45461053 -2.8531926 -6.4925575 8.634385 5.517121 5.3425064 1.5089976 -2.3734398 1.1609445 -0.08498163 0.1178983 -2.6448307 0.10550365 -5.2012877 8.883435 -2.0883918 -1.4899011 -5.1925 -0.21616249 0.39706284 0.8915819 1.7357543 0.8924145 1.7120165 -2.7830863 -1.4678019 -0.20851335 -6.3367186 -5.458345 -1.3191253 4.6424313 2.814324 -0.27588785 -5.953692 2.4565296 0.28343698 -3.0952885 -2.6093154 -3.2712545 -2.3603952 7.022581 -4.6407847 1.9765688 0.009863593 1.6283258 4.2183824 2.7894428 0.9137855 -3.563065 -0.54057884 8.083195 -8.6521 5.3353176 3.940041 -3.1923873 2.1573865 2.4761128 0.9660508 -7.4427037 1.5582836 8.278772 5.3476176 -1.5291599 -3.469096 1.7612468 6.352533 -3.0586884 -0.6176121 -0.9429736 3.2333944 8.484528 -5.828235 -1.039808 0.20799533 -6.65979 2.039273 7.044866 -3.4647415 -12.192388 3.027296 -1.8972921 1.5386556 5.6002684 -0.9981822 1.0157092 -8.604141 -3.7177198 0.13669872 -2.0151794 -2.2118118 5.7332873 -1.0611833 9.717921 4.8427553 -3.7647276 -4.6638145 -0.14173718 1.2890579 5.442061 -0.8973657 2.0718334 -3.454156 2.5127485 2.3763292 -4.6806645 1.8069496 3.3639252 -0.14175785 -7.0207396 -2.943906 3.4012058 -1.8763406 -5.020901 1.7728297 -0.3438128 0.9154351 2.892359 -2.4986665 0.78520894 -0.1918709 -4.4224715 -1.6827755 3.6800885 -2.338543 -0.42011005 0.6184925 3.488454 -6.484101 2.5677953 4.2165613 0.8685581 -0.39102474 -1.706989 -1.6345601 4.046655 2.585087 -1.0145447 4.4673085 0.6339546 -2.704366 3.2034075 1.7837569 -0.5222751 3.5812757 -0.83914363 -3.334359 3.9789922 -8.341622 -4.400395 -1.4395332 -5.467788 -2.6263647 4.249819 -1.302126 0.725019 -2.7260036 4.195602 7.7056055 2.7350652 -1.3847948 -2.8944874 -0.38459852 -2.9006498 0.6471033 -1.0150869 -2.9910157 -0.6631923 -4.9391456 -4.3623567 0.65113807 0.48233393 -1.7767471 2.3225906 -1.1530399 -2.8856597 0.010693297 1.739716 6.7650585 2.9782677 1.4454175 -2.6443663 0.4736607 2.9161906 -5.613982 -0.59073627 -3.3869867 -2.8283064 -3.329846 -4.855425 2.1718395 -6.904494 -0.5371002 -2.0120242 0.87235534 0.3938445 4.7934775 2.0087225 -4.612974 1.2022134 6.906746 8.109309 -3.49344 3.600025 4.993929 1.6844122 -0.33702448 -9.29503 -5.742763 -5.358793 7.1235294 5.1482825 -4.172022 2.6597533 -1.5531063 6.646208 0.42628467 -0.46584964 0.44699863 7.0859065 -1.5939887 2.185818 -4.5087914 1.3593822 -3.1527438 0.73880863 5.3504086	Obtusafuran is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a methyl group at position 3 and a phenyl group at position 2. Isolated from Dalbergia louveli, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a member of 1-benzofurans, an aromatic ether and a member of phenols.
73427330	-4.1235423 22.890558 10.698233 -11.32883 -2.1775024 -48.4124 0.017771482 2.4422636 17.219656 12.785214 9.378303 -16.67686 -17.999779 9.112994 9.148457 -7.2490296 11.479445 -13.47315 -59.38057 25.635904 -18.257772 -38.775387 -25.18188 -22.673944 -20.828962 11.271426 10.359313 22.573448 -2.181895 -20.194992 8.402158 -12.802873 2.6962292 25.607475 41.870575 9.129961 -14.818541 33.071346 0.7780192 6.6235404 -24.231983 3.0256407 -1.713804 -1.0258322 -15.90455 0.051256016 -4.3561707 19.95762 -7.05812 49.655178 24.551058 -2.4429119 26.541872 10.579438 35.007812 -3.349232 -3.86929 25.16819 -7.292529 -10.0923605 10.65937 -26.556704 6.891665 27.174107 -11.050799 -0.040959217 14.345715 5.630165 2.0574374 -16.958557 1.9951385 9.785014 -29.384615 11.424636 -3.4816031 -10.794017 -37.71857 28.343752 1.7953242 9.50503 -28.866758 -17.751045 -9.641829 14.945674 16.286367 -9.979764 20.965387 9.427682 30.909775 -10.245585 0.31069252 2.659857 3.434791 8.326451 -3.6881373 -4.467734 18.835983 5.4038615 -0.06905049 -2.433098 27.552048 0.58319116 -34.26961 -6.0388975 11.785974 9.973259 -7.1518955 6.4868355 5.4072876 21.125315 -20.712877 12.69261 -2.7679448 -6.401953 33.964664 -21.595926 -14.297894 18.153765 28.092392 26.449003 27.465412 12.228591 -29.398054 -7.2795863 21.773197 -53.196594 41.100563 32.01559 -26.166573 23.673256 9.874287 7.906289 -35.79548 39.719242 52.612804 3.2900434 11.013683 -5.1349287 51.57087 28.39429 -22.416561 -1.4534271 8.37031 16.979797 56.5095 -36.703876 -20.303219 44.48142 -32.820812 4.087955 16.188694 10.524053 -30.029692 12.915401 0.014654778 13.859754 43.954613 32.710045 55.32735 -11.473266 -48.49017 1.9984019 -23.869621 -9.122955 17.944937 -5.02116 64.68177 22.512287 -29.49869 7.858429 18.921095 32.918053 18.166689 -6.248723 -11.266809 0.78063285 47.917355 38.134373 -19.665297 -18.8625 -20.963354 4.208189 -28.1561 6.68415 10.496373 -0.41056705 2.411472 -14.351047 15.539821 7.256412 19.220108 23.816689 5.2709875 9.231021 4.1149445 17.94307 10.385278 8.541352 11.293021 5.242111 -3.3264816 -1.1353658 15.090507 31.286726 14.328131 -8.724734 -1.1365297 -1.0851543 1.3297936 16.38389 4.3766446 -6.4661417 -10.965143 -15.283809 -7.8506503 18.692913 -11.443373 -3.388171 20.294497 -13.723872 -5.8953085 7.186404 -7.647608 26.6265 -28.642914 -15.8767 -25.672705 11.935993 -0.08218438 21.896088 1.156221 8.163297 -0.5977277 -2.9470334 0.8852768 0.28455883 29.600756 -0.3386693 -37.761562 -17.483307 -4.122338 -3.489963 2.506902 -9.770209 22.929401 6.534405 1.4069607 -16.249323 -11.470706 5.0448847 16.110239 7.818176 -12.37611 16.066122 13.946189 11.092245 8.445246 -34.686634 -17.943964 4.6303897 -11.192317 -20.463821 4.0846004 -6.662338 9.099495 -8.262049 17.904987 8.325376 30.838598 -12.28823 -0.7830827 -0.89749753 -0.27349442 5.511465 35.119835 40.6579 -8.184653 -16.255484 20.762451 10.933822 -5.5675097 -1.645954 3.9223533 2.1411452 31.32383 -14.66496 -12.803048 -6.232358 32.516575 11.275204 22.452084 -14.425433 46.47098 -8.632708 9.858181 -41.950874 -4.3309913 -8.331746 23.578218 13.896616	Alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acetylsphingosine is alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group is acetyl. Ganglioside GM1 with an acetyl group substituting for the long fatty acid typicalof ceramide. It derives from a ganglioside GM1.
5460026	-1.4374859 6.573245 3.9174402 0.4244218 0.8858209 -17.233475 1.5534585 -0.8578303 10.702007 3.0443606 -1.4710854 -5.0317535 -7.988377 6.8271456 3.8830383 -1.3760723 4.33039 -6.55914 -20.563519 9.076386 -4.3029375 -12.541453 -8.776035 -4.339678 -8.220132 2.6491082 1.5448529 4.2589564 1.7237074 -4.840096 1.367829 -0.6607525 3.2377489 7.3009424 14.560017 0.091272965 -3.840092 7.671244 2.1205711 0.08845439 -10.234194 2.5234985 -1.4097989 1.4761301 -2.6171482 0.8399503 -0.31240767 5.1206374 -0.86525583 17.130165 5.4702725 -2.067902 7.735358 -0.13341254 12.233904 0.7751868 -3.2735438 7.3361526 -2.4381719 -1.3316545 3.473248 -6.4349594 0.569746 4.4495955 -4.510977 -0.6451804 2.7096288 3.9366863 -1.8923613 -7.2836633 1.2831291 4.121378 -6.485106 3.9771228 1.2933872 -4.8644834 -12.36065 9.740384 -1.8004444 1.3637407 -5.9911947 -6.51747 -3.9001155 1.8533571 3.3445852 -0.9163459 8.311898 2.0483537 5.6208835 -3.3015268 -0.5849832 -1.3800513 -0.14386643 1.7876015 -0.33531216 -3.903972 7.4713297 3.097991 -0.16141176 -2.9865088 7.0086927 -0.2802006 -11.253563 -0.23803946 8.493072 3.6431854 0.37788266 2.8496912 1.9986479 2.4855456 -5.6357207 4.9028273 4.486587 -2.5732243 11.979339 -8.028173 -3.7825074 3.5845575 8.819235 6.110908 8.100464 1.9373224 -10.350738 -3.3796158 3.7128315 -15.548106 11.785038 6.478712 -10.620242 6.7340317 -0.5926229 3.5804396 -8.466797 11.338956 18.215624 3.8320508 5.391225 -2.3550231 11.625655 10.810101 -6.3723984 0.8350409 3.8618982 2.678613 18.176285 -4.7064443 -7.28324 12.334851 -10.280868 2.1327953 8.703411 2.8027415 -8.077881 2.8117614 -0.60600805 5.7890415 14.796816 7.421427 15.313517 -4.042283 -14.028403 1.5736194 -6.207472 -0.9722417 4.66756 -1.9992158 23.590239 5.584299 -7.0584645 -0.14801425 6.646129 9.03724 6.680348 -2.5363872 -2.1207194 1.9403056 9.805957 9.034957 -1.9922568 0.2594002 -9.099349 1.5498705 -8.710959 -0.35608757 1.3199137 -3.4308257 3.8826811 -7.6151414 1.7395059 -1.7238688 5.902849 4.4769707 1.7484324 5.302132 0.7221008 7.005145 1.1046791 1.3642669 1.4972541 1.16759 0.96072 -0.87185854 4.4540524 9.887479 4.4425874 -0.96285516 -2.5998867 0.07292616 -0.025442723 6.6830163 2.5356472 -1.2734144 -6.864937 -2.8698628 -4.678679 6.709279 -1.8694532 0.87652063 4.476974 -6.3915105 -1.9369222 -2.265652 -0.049320772 7.927948 -2.702282 -8.650939 -8.032917 1.146948 4.5642705 2.1348348 1.1382021 1.674978 2.8899558 2.6329987 -2.9152212 0.38795137 9.899615 -0.0683036 -10.500328 -4.984873 -4.1482663 -2.8804564 -1.9620059 -0.4558124 7.7063007 2.3104453 0.8035198 -5.95472 -1.6236228 -1.8526735 2.5409093 3.0066757 -5.654485 5.097193 6.671944 7.970671 -0.2638049 -12.345539 -6.3951206 3.2048857 -6.69077 -4.462781 2.3695674 0.264062 1.3505148 -3.4132788 6.7396603 2.9126477 6.6756606 -0.4824998 0.38535154 1.3886657 0.288988 0.17637779 12.398621 13.051079 -0.32364333 -5.665945 5.762554 5.074441 1.5690957 -3.363326 1.101038 -0.8006109 7.9421678 -7.1391478 -5.016153 -4.3313975 9.742974 3.6299512 2.4351676 -4.5761003 14.725154 -0.68930113 3.5771785 -11.207775 -1.2378445 -3.274611 6.4018884 3.5071743	Gentiobiose is a glycosylglucose consisting of two D-glucopyranose units connected by a beta-(1->6)-linkage. It has a role as a plant metabolite.
545941	0.32867298 1.3726375 0.42340812 -4.859074 -2.3531415 -2.9968987 -1.0137861 0.055381864 -2.8106165 0.9021451 2.2171617 -6.635276 0.001160115 2.0867376 -1.1562535 -1.5804303 -1.207669 -1.8745055 -4.3168387 1.5419054 -4.969336 -2.0868175 -1.650593 -4.0323324 -2.94896 0.5831153 0.60219294 5.2416954 -1.6884074 -2.562044 1.308585 -2.813327 -3.083357 3.4303713 5.3860955 2.5721576 -2.1901834 2.1829944 -1.9126908 1.9436557 0.19266309 -2.4286888 -1.2686658 -2.5883503 -3.9552853 -1.0452789 0.27361795 2.162151 0.76973486 5.1869826 2.4177299 0.4389179 0.8073625 1.7829137 1.1363417 -0.9202931 2.4741354 0.44069773 -0.98778665 -2.456325 -1.8293566 -5.418683 3.528678 6.5833125 -0.20732063 1.4337382 3.0060906 1.0994546 0.16133703 -0.690313 -1.8266668 3.0844302 -4.006991 -0.8450434 -1.5072135 -0.59211254 -2.2633138 4.065668 0.70229757 2.8589435 -2.671788 1.99638 -0.90868556 3.8556275 1.965329 -2.34084 2.731357 0.52723813 7.6217594 -0.93211025 -0.32487398 -0.46301347 -0.3591398 -0.7826579 -0.061907664 4.0819335 -1.0179304 3.2497194 -1.0474076 1.6136302 1.313633 0.5913259 -1.7834976 -0.99395037 -1.4351958 0.33115 -2.394966 1.9081559 -1.2690932 2.9238071 -2.4018085 -3.1236265 -4.1209626 -0.8905506 0.5853549 -0.8938973 -0.068463966 3.3944955 1.9522858 4.054475 2.9182873 2.2540023 -2.493569 1.4604086 0.45784503 -4.5203967 4.492524 5.4479837 -0.64960444 0.09174876 5.8156476 -1.4349164 -3.970717 2.0628827 1.9946767 -0.5876767 -0.63946223 1.8939368 6.9208865 -1.0750849 -4.224637 -0.01798889 -1.1287379 2.1140046 3.1438148 -6.79979 -1.1495509 1.863594 -2.255133 0.8378036 -1.4997354 -1.3271347 -5.8182225 3.1781144 0.97932446 -2.0676992 1.4343549 3.466564 3.9608402 -1.1003519 -2.3916366 0.45571497 -1.2217399 -4.6446576 0.015120447 -0.01787328 3.708028 2.5062292 -2.0116968 1.1709855 -0.1865184 5.6718793 -0.98646915 1.3680825 -3.0234506 -2.538709 4.4543433 4.9298387 -5.512126 -7.5223484 1.3201038 0.4611851 -1.6436665 1.8071028 3.4915247 1.2413504 -0.60821754 2.4331055 1.925865 4.4841475 1.5665344 5.2338495 -1.2346199 -2.286434 1.4673662 -1.4562021 1.3260425 1.9503183 1.0695575 0.7185116 0.44158286 0.92617637 2.161018 3.5435617 0.049949814 -1.3320482 0.72259235 -0.35566694 1.5145841 1.1048622 0.21224067 -1.6374328 -1.202591 -1.0197529 -1.3811026 1.7339919 -0.9690864 0.6262367 2.2097867 -0.75020087 -1.5418643 -0.56856936 -1.8430096 1.6150951 -6.240214 0.41078627 -2.0997856 1.9297961 -2.3878603 3.2090318 1.3223069 1.6292305 -1.6740286 -2.686136 3.9641926 -0.47223163 2.8470056 -0.087712765 -1.4025103 -0.8244815 -2.3351896 1.585156 2.801979 -1.1113874 2.1240983 1.3516877 -1.5585804 -1.429375 -2.533862 -0.01643417 1.8764962 0.6305259 0.2583573 1.0691384 0.14867249 -1.9778738 1.3066185 -0.3053477 -0.9165305 1.5744109 0.17594773 -0.6364726 -0.9315783 0.8099084 2.561914 2.3334877 1.712968 0.031935245 2.6766605 -1.3121251 0.32210213 -3.2634637 -1.2335995 -0.47705743 4.4070063 1.0655998 0.980604 0.66919225 1.5997429 -1.448785 -3.2964966 1.2698616 -0.82778764 2.6168747 4.3692293 0.51156366 -1.6779126 -0.08837305 2.70565 0.9546504 3.9223685 1.7991087 3.7898278 -4.6907706 -1.8038371 -6.273185 -1.5448502 0.11902182 -0.08472261 1.8821131	2-isopropyl-5-methyl-1-heptanol is a primary alcohol that is 1-heptanol substituted by an isopropyl group at position 2 and a methyl group at position 5. It has a role as a human metabolite. It derives from a hydride of a heptane.
443745	-1.4463109 5.0589414 -1.2610134 -2.6314585 0.3240581 -3.7186098 -7.402828 0.045233488 -3.1072257 3.344611 8.623406 -6.7073584 2.4034247 10.089822 5.2840977 -0.8549019 4.2878585 0.988058 -9.7244005 6.588049 -4.2456603 -2.5257456 -1.889851 -4.9807363 -3.1479878 0.7702622 -2.0594683 9.965696 -1.8392413 -4.217738 2.787553 -1.3199649 2.7373347 5.1959 2.3177838 3.9016123 1.8400797 5.123551 0.37031436 -1.574407 -2.9436667 2.3805811 2.6666496 -5.903071 0.16629206 -6.4729753 7.109294 -6.0420027 -0.6453253 3.8102334 6.2574496 -2.663372 3.27849 2.9173808 -0.54537094 2.2172997 -1.2034086 -0.660075 -4.2908635 -1.4406756 -0.83879215 -1.821398 -1.7206094 6.3136616 0.07094888 -2.4034357 -0.34548572 0.16770363 -0.37044233 2.5048862 -1.360102 1.635572 -2.0112717 0.908501 0.3751294 -0.014706165 -4.088814 9.489021 6.8086076 8.033932 -0.75502694 -3.4309156 0.27886295 3.0608134 0.42181212 -3.3896875 -0.083336025 -5.6019917 12.283948 -3.5636468 -1.4857894 -4.8548427 -0.67190313 0.7015785 2.2497706 3.7260668 -0.33192274 0.29477808 -3.3933015 0.14762112 -0.99574983 -6.9098783 -5.789248 -2.8689086 3.100893 3.2663043 -0.18582879 -8.558965 0.52257407 5.6776767 -4.113889 -2.6465974 -4.076666 -2.1208072 7.778141 -3.0920749 2.8486326 0.48129424 0.9593085 5.294641 2.949717 0.38296014 -4.521583 -0.27815014 8.99547 -9.416779 7.550216 3.7521176 -1.2123326 5.471787 4.3447905 0.3481102 -9.568129 2.20623 8.37642 3.7628717 -0.7478455 -1.6566892 4.9377575 6.7972913 -4.163367 -0.35912338 -0.8947785 3.6089652 5.145408 -8.417519 -4.112816 2.3516707 -6.0939207 3.3072338 5.1642485 -3.0652673 -10.744435 3.741841 -1.6656339 0.6866498 4.833334 0.61374336 3.3094404 -7.7039165 -3.311604 -1.1273288 -5.957654 -2.627291 4.871977 -3.203526 8.329912 5.5235643 -2.9019034 -2.5443807 0.08678006 -0.23554575 4.1961093 -1.6694041 2.7993371 -3.5563824 1.9008937 2.1182854 -6.8250237 -0.42038244 4.7568727 0.2264742 -4.504423 -1.4839346 6.675285 -0.2286187 -6.0867796 3.8642986 -1.5755662 1.5172801 5.7992635 -0.86838096 0.46910653 -3.49745 -2.6232371 -1.4663243 3.6615753 -2.4359536 1.4633126 -0.31246382 4.0071306 -5.2688365 4.570715 4.808479 1.3662248 2.1399748 -0.17213202 -0.43274242 4.3158536 4.9848523 -2.2488565 5.405504 1.8781146 -1.6384808 5.360803 1.9881648 -1.989218 3.3142803 -0.19012281 0.51647896 6.2383537 -9.383729 -5.82046 -1.3950715 -6.0889754 -2.2475445 6.179516 -2.1616979 1.7986609 -2.1070843 0.34058997 7.5259347 1.5212803 -4.7503614 0.12966493 3.0105252 -1.889364 1.6139041 0.83898544 -2.0788653 -0.109564915 -4.508275 -3.8939812 0.015674531 -1.8431497 -2.407125 3.535357 0.7248849 -4.078837 0.44543946 1.1941454 4.607941 7.2585387 -0.6728416 -4.2662325 0.29191348 3.084883 -5.2929235 0.87812597 -5.3810983 -3.786185 -2.6273751 -5.9148173 3.6104472 -6.002829 -2.0661774 -2.4204865 0.15490687 2.0321765 3.316782 1.3619872 -2.2690485 1.246663 8.40794 10.505252 -5.838705 2.6626203 4.603909 -0.064159006 -2.1092234 -9.700725 -7.8074794 -7.518578 6.7069592 5.8591666 -4.3594913 2.1805916 -0.27488482 6.0968156 -1.5540208 3.0023985 1.0120873 8.4702635 -2.1071506 1.4486054 -6.194871 0.26477832 -0.6623386 1.270509 6.5491614	(-)-tortuosamine is 5,6,7,8-Tetrahydroquinoline in whith the hydrogens at position 6 are substituted by a 3-azabutyl group and a 3,4-dimethoxyphenyl group. (S configuration). It is found in the herb kanna (Sceletium tortuosum). It has a role as a plant metabolite.
9411	-0.9684167 2.1269798 -3.2966013 -1.487935 -2.4597666 -0.78607357 -1.0416441 2.9038117 0.71107376 -1.2008522 1.3104209 -5.2798233 0.995685 8.8360405 -0.58434886 -1.9671464 2.0450869 0.07731712 -7.9443154 2.262294 -4.372018 -1.2909187 -0.3344054 -3.1116276 -2.0416467 -2.321977 -0.6512538 5.15582 -1.1644971 -2.695343 0.27116174 -1.6937972 1.4349225 4.311316 4.057455 2.9619734 0.19913629 1.1595048 -1.2972256 -0.47146747 1.4683574 -0.8539397 -1.562153 -4.33898 -2.61156 -0.38465586 2.4985273 0.0040940046 2.5933323 1.2662209 3.956531 -1.033571 0.8018875 4.773637 -1.4689133 -1.9269332 0.039368555 -3.8965485 -2.9603186 -1.817645 -1.9382029 -0.11544093 0.9043955 2.5451663 -1.3242261 1.3475882 0.9968327 2.5731182 -0.25509617 1.405084 0.7498325 0.64218754 -2.72177 -1.9552801 -1.7941 -1.7830817 -1.4776139 3.7554038 6.0427485 3.5977316 -0.5114281 -2.335197 1.037876 3.482208 -0.792036 -2.00575 1.8303313 0.22952779 5.3642473 -3.866935 -1.5176793 -0.7560672 0.57254016 -0.76421964 -1.5414007 4.2316213 0.21848583 1.0199383 -0.24593312 1.4127431 -0.20017318 -2.1763868 -4.181613 -0.63855386 1.3194894 0.09721239 1.6927445 0.20787925 -1.6295553 2.2213206 -2.5528662 -2.3904924 -3.0247 -2.2853491 2.7826855 -0.9074932 1.3535012 1.1438706 3.1641972 3.9947538 2.6177168 -0.90333027 -5.384975 -1.125449 2.551853 -3.8219988 5.9017963 2.2857697 0.77849984 3.1270337 5.1875815 -1.9965318 -6.954156 2.015823 6.292464 0.87509453 2.7391424 0.15043694 4.6344647 5.2461576 -1.3762636 -1.7446277 -1.6883614 3.1124701 5.4715595 -2.1251194 -1.6731623 4.021321 -3.0260408 -1.2472551 0.7976381 -0.9198008 -10.71555 0.83348405 0.0028385594 -2.8981826 3.4859688 1.3756807 0.56366444 -2.8599234 -0.96395284 0.70701635 -5.590798 -2.6480742 1.541982 -3.5786002 4.7892337 2.9864502 -2.0841503 -1.1251731 -0.20073265 2.5239246 3.5753863 -2.2543347 0.69548774 -2.567764 2.83725 2.134819 -0.7244134 0.14967257 1.8060403 0.20710604 -0.85202795 -0.25144583 3.2786562 -2.8555133 -3.301588 3.5259755 1.3027573 0.37076867 3.9288805 2.4877102 0.017309688 -1.659273 -1.613133 -0.4168034 0.76273966 -2.2798312 -0.9156166 0.3850596 1.7254878 -3.081474 2.367592 1.8535649 0.24655774 2.279241 0.547542 -3.2203805 3.1169553 1.1937422 -0.049907964 3.1792915 1.704433 3.6390352 2.9627821 0.48736975 0.7638705 1.7841192 -1.929842 -0.68713593 -0.24276035 -5.7355795 -3.0170753 -0.027331352 -4.9495707 -1.0216527 2.014422 -3.913256 0.11589401 -3.2599258 1.1675597 2.9582462 0.8552691 -0.63765526 0.7462244 -1.4701228 1.0967698 0.17435384 1.1901264 0.17837825 0.6429297 -4.781154 -1.4034259 -0.30043334 1.4694784 0.040484652 2.9551585 0.4909989 -2.6252947 0.51733744 3.0516253 1.6920353 2.9248323 0.97020876 -2.2730005 -0.101738766 1.9635766 -3.2186506 0.88786626 -1.6315314 0.45330495 -1.3631222 -3.9378285 1.0684004 -3.4475055 1.7047876 -0.28259224 0.24511676 1.1562304 0.6638331 3.3005903 -3.2999644 -0.1372712 3.8573956 4.2846713 -1.5589131 2.5197241 2.075016 0.32219958 -2.8447063 -5.441908 -1.8268089 -4.062351 3.0152729 3.3210378 -1.4367836 -1.2613027 -0.40051895 2.3308787 0.47072878 0.96914995 0.5729476 6.276029 -5.3311744 -0.010733832 -3.7850032 -0.09349686 1.6044115 0.049749643 0.6863835	5-bromo-3-(butan-2-yl)-6-methylpyrimidine-2,4(1H,3H)-dione is a pyrimidone that is pyrimidine-2,4(1H,3H)-dione substituted by a bromo group at position 5, a butan-2-yl group at position 3 and a methyl group at position 6. It is a pyrimidone and an organobromine compound.
10545	1.6502925 0.35659185 -0.6768042 -0.65993077 -3.8903277 -1.0521824 -2.34816 -1.0931625 0.4725017 3.174395 3.6708946 -2.9249525 -0.19027679 3.7845533 2.1954339 -1.6396927 3.4538589 -1.2495359 -3.926325 1.8217607 -2.965094 -3.521029 -3.9932837 1.0368903 -3.6679626 0.3850067 -1.3702111 5.3396487 0.08443026 -3.8571513 0.9467027 -1.034186 -1.107082 2.7309918 5.1649 -0.5131782 -0.11519028 2.2091196 -0.7958121 -1.4817079 -0.51941216 1.3258989 4.773156 -3.2889137 -1.1213917 -2.2668352 0.7085987 -0.5092108 -0.96513605 2.0489247 3.5300627 -2.6920085 1.9070014 0.9310065 -0.3480052 3.561503 -0.20330216 1.4530581 -0.8945583 -0.8148083 3.5564153 -3.83438 -1.0967524 6.1214395 -1.7569965 -1.6827881 2.146301 2.2001889 0.26644436 -0.8676864 -3.6466286 0.70947754 -3.495967 -1.2080979 2.128618 -0.3261175 0.2853413 5.3896313 1.0615821 3.545459 -0.39677337 0.54508144 -0.05923573 4.95525 1.4875695 -3.6974952 1.4148083 -3.226443 5.515927 -1.8483781 1.5554192 -1.3071296 -1.5568125 -0.7805611 -0.21778372 3.6563509 -0.9069834 1.5305202 -3.1996028 -1.0175643 -0.6850933 -4.0649962 -1.5356916 0.25253263 2.7339082 2.0126665 -0.64082134 -3.7010128 -2.1479385 3.1013656 -2.223045 0.061422616 -0.7161689 -0.39853358 2.8762872 -0.4500787 -0.016624637 -1.244636 2.036085 3.8040276 -0.034301862 1.6987554 -1.5514293 1.3096243 3.5298996 -5.206695 4.1317024 2.2053611 -0.80518115 2.902355 1.8284914 -0.26123577 -4.6892524 1.175611 3.4746032 1.1138927 0.75168014 1.6815579 3.4191864 2.4716377 -1.5321082 -0.37383434 0.13065678 2.1064405 0.9568257 -3.5388274 -3.1496851 1.3203019 -0.96281654 -1.1758242 -2.3111928 -2.1372187 -4.209016 2.1752822 1.2152853 -1.5214123 0.17169967 2.605749 1.6659116 -2.3473709 -0.2793458 0.032742947 -1.3348862 -2.0370226 -2.830866 0.08431593 4.424234 2.3126469 -3.4606533 -0.9608545 -0.5155107 3.072339 -0.7029551 0.4439578 -0.39313155 -1.8526101 -0.1257709 2.3462827 -1.7856615 0.5243349 -1.144321 1.7140983 -3.271575 -0.34726825 2.9401934 1.4311937 -4.6895423 3.4013548 0.40697098 2.0707312 3.0439298 1.7487063 -0.26443714 -3.347779 2.7680647 -0.8419815 4.974237 0.23036651 1.5408976 1.6202596 0.96387345 0.9683816 1.0191517 3.8442004 0.7756065 1.1938989 3.0113127 -2.299847 0.5968733 1.1260364 -0.30210096 -0.4660732 -2.1342487 -3.2467718 2.3506823 0.4207038 -0.100756764 0.8814625 -0.28287655 2.4568913 2.9826179 -4.414307 -1.1774882 -1.7053999 -1.8977008 -2.0842047 -0.36003464 -0.066224456 1.0435674 3.2822526 1.3892869 2.4415133 2.3094542 -2.1824777 2.158584 1.0708696 0.6853479 0.8580029 -1.5211426 -5.1774793 -1.1403449 0.13980745 -2.8275745 1.5889463 -3.298149 -1.740284 -0.4923011 1.3356705 -3.9967287 -3.565071 1.5351653 1.0013146 1.4890103 0.50154597 0.48890838 2.7032106 0.8269872 -0.5190237 0.7331108 -1.5377859 -2.7624831 1.5958948 -2.9120944 2.0035627 -1.9918543 -2.0295203 0.26595092 -1.3905253 1.994614 -0.3041092 0.2695245 -1.6110332 -2.2436528 3.6600592 4.633433 -2.2107215 1.0055153 3.5272095 -1.6026181 -3.0160558 -4.4391084 -1.0658133 -1.9842191 3.92248 1.5347123 -1.5266349 -5.857287 1.4091678 3.7089698 1.7527691 2.5327163 0.5544449 5.456488 -0.7961154 -1.5597732 -4.211394 0.51975924 -1.211712 -0.3464341 2.2583356	Ascaridole is a p-menthane monoterpenoid that is p-menth-2-ene with a peroxy group across position 1 to 4. It has a role as an antinematodal drug, a plant metabolite and an antileishmanial agent. It is a p-menthane monoterpenoid, an organic peroxide and an organic heterobicyclic compound.
122198243	2.5422504 5.1468782 -0.45945537 -3.3743634 -3.5331185 -6.574241 -4.8107114 2.6835566 -3.819728 5.7919264 8.416975 -7.9093223 3.4717207 5.510835 0.5288269 -4.8701 6.323341 3.3321285 -12.879763 3.4965425 -1.9824591 -4.370467 -2.3763518 -6.982664 -4.421542 -0.099514954 4.0049477 10.029073 -4.980391 -6.97114 -0.62161505 -2.9541457 -1.3032073 5.188083 10.705719 5.364065 -0.1470728 2.6128523 0.20886485 2.619518 1.2892017 -1.8193624 -0.23791705 -2.3015475 -4.657836 2.4828029 0.34038526 1.2120485 0.55800515 0.9611211 5.779301 2.1386611 2.4170408 4.3700085 -2.3652864 -2.8935244 -3.467413 -0.48347998 0.400975 -4.290549 0.24092886 -2.7760794 -2.4696474 6.7491646 0.7927059 0.71797156 3.4670234 2.704911 3.3109796 -3.7261426 4.3379636 -0.93978834 -5.4907103 -0.34414303 -1.1846465 -2.2687218 -6.109463 8.705723 4.490085 5.9483247 -2.0077941 -1.0282061 -0.38814318 9.134134 0.9454945 -0.61855644 -1.5401218 -1.6813917 9.546868 -6.3847494 2.0800335 1.6947738 5.250853 -0.73982334 -2.587449 2.165236 -0.12721035 0.57241637 -0.39215094 2.8155525 2.2839205 -1.6963809 -7.5728097 0.5125526 -1.0765188 5.45189 0.46427768 0.43688375 0.3931711 5.3478837 -2.8650906 -0.4733984 -7.4399433 -7.224766 3.501327 -1.4953858 -3.985294 5.720242 5.3437123 8.606415 7.576086 -1.7978083 0.98469067 0.71479845 5.967765 -11.81087 8.913891 7.0583606 -2.5318522 7.1644273 6.52823 -3.8768115 -6.9059987 4.338649 9.526997 -1.8274897 4.2275577 1.6366448 8.981508 7.114559 -3.0637474 0.32328966 0.8601923 3.4389548 9.240802 -9.056711 -6.216983 7.8724284 -5.3562393 -2.0266385 0.48714966 -2.2284024 -10.859648 3.2022822 0.5657548 -2.8854036 2.8350728 6.3684464 9.111566 -2.5119746 -8.085062 5.61642 -4.265704 -3.1160018 6.282146 -2.3399303 8.330427 9.722925 -4.37387 -0.21691355 0.07534677 9.391569 2.6725273 1.7141552 -3.2624114 0.45792776 9.019055 5.175898 -4.440722 -0.4902931 2.393358 -0.2010504 -6.967631 -3.2033248 3.7348905 -1.2462518 -4.06119 1.7712109 0.689468 2.555796 3.059226 7.5957146 2.5063167 -1.2352456 2.5120184 5.34032 6.250638 0.0058383383 3.774703 4.1320844 2.3302824 -1.5899011 0.7625211 1.8152184 1.0792437 -1.1365271 2.6557212 -6.663385 3.2726684 -1.4050913 -0.47446978 3.5230098 5.710798 -3.0465224 4.3894486 -1.3496505 1.1888764 -3.2756896 1.8318384 -1.8039546 -0.5826298 1.8051927 -4.8985496 2.4389098 -9.99893 1.3317872 -3.6352084 -2.2988482 -1.1511387 1.6079519 2.990004 3.7871766 2.2581825 -1.884868 -0.63697773 -2.8023062 2.7545478 -3.5785146 -4.6194496 -6.4613557 -4.234851 -4.495297 -1.7643144 -1.8147202 -0.23204592 3.6662264 -0.13112849 1.079441 -3.4161294 4.080479 7.3166256 3.7979016 -0.24672502 0.8638491 -0.3043915 -2.7990363 6.378825 -3.5037396 -4.1416397 -4.8590264 1.5015813 -6.639838 -5.4577255 -2.8978097 -2.4235318 2.3065443 7.1566567 -0.16387385 5.455309 0.3446164 -0.17971109 -5.609736 -0.004478419 5.5748587 1.482782 6.441753 -0.11098755 3.4526665 2.3551395 -4.4980392 -10.487911 3.5379927 -5.701071 2.7392075 5.0980597 1.3748488 0.36039543 -0.39956623 7.5434184 6.748391 3.22783 0.7255887 6.3543158 -1.1239446 1.2005684 -3.8608189 1.3127358 2.257104 3.6577606 4.6925664	Pyranonigrin I is a member of the class of pyrrolidin-2-ones with formula C18H25NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a member of pyrrolidin-2-ones, an enol and a primary alcohol.
11559293	4.6080637 9.914124 0.54933614 -6.673592 -2.1879709 -6.738462 -6.9950027 1.8757211 -11.558047 7.5740657 13.192774 -7.9116387 4.7137175 3.083268 2.4281988 -4.5274177 5.852396 5.6999226 -13.7782755 4.2059913 -1.8662841 -3.03493 0.22288997 -9.642051 -6.412012 5.6032333 4.031909 11.916603 -5.5961995 -6.927594 -0.2219136 -5.3163147 -4.3037457 5.4302616 14.64187 8.584228 -0.11620802 8.578677 -0.22698954 5.961369 1.711758 -8.434153 -1.6522213 -0.6389696 -9.17873 3.6250732 -0.7220367 1.9348109 -3.326195 4.1316533 8.744833 6.6515183 6.6345363 6.597284 1.9220215 -5.113805 -2.2285066 1.4772037 1.3775172 -5.189089 0.73393846 -10.249026 -0.3367589 12.088181 2.8490393 1.0815756 2.9174447 -0.014130235 4.726397 -10.513154 5.993876 -1.6856844 -4.950499 1.3742521 -1.4061835 3.1362965 -4.3073044 8.603097 4.236712 3.5521264 -4.3358073 0.8921373 2.855764 11.895856 2.5422454 -1.9506801 -2.8230524 -1.1240387 11.265411 -7.9031305 3.0440476 3.05628 8.385709 -2.6631548 -1.8978182 0.5628661 -1.804493 0.64162725 0.07243402 4.1212497 4.9639497 0.6687492 -6.40472 -2.1196744 -7.208657 6.75345 -2.5847335 2.6134038 4.2392564 7.3401814 -5.481302 0.49726325 -11.922298 -5.949733 -1.2550915 1.3087775 -8.412234 9.063784 6.452636 10.223188 13.921192 0.44801775 3.1677232 1.6749517 9.662847 -18.488375 10.129133 13.707964 -5.969168 9.457363 10.332684 -6.9393477 -4.8507404 2.3775241 8.7458935 -5.8530846 3.480901 0.19759403 13.128523 3.6791966 -2.6526575 0.3688893 3.9598298 5.691566 9.428883 -15.953411 -4.66475 9.574884 -7.460611 -1.4356817 -1.3362577 -3.1450398 -11.073367 3.553573 -1.6521589 0.1521119 -0.22793081 9.7649145 14.686069 -2.7942686 -10.996083 7.2232985 -0.5220146 -5.2306733 10.036488 1.227625 3.562773 10.793821 -2.985053 5.3492217 -1.0562633 9.128038 -0.74488556 3.7931066 -1.4555413 3.144682 13.2629795 3.6958215 -7.158245 -5.8836927 1.5132014 2.4021199 -7.0745473 -0.3689207 7.999903 3.1799893 -5.3923545 -2.2593606 4.6264873 7.743912 3.208026 11.325401 1.3564588 -2.9766183 3.8173125 6.6978245 7.605898 3.87978 7.028596 2.5059357 0.92319083 2.51656 1.5571799 -0.3741882 3.6261976 -5.704988 1.3640893 -6.370164 4.449271 -2.9716935 -2.4446883 3.6263752 8.39046 -9.479868 4.994689 -3.9612918 0.98149896 -7.9745436 6.257341 -4.7346745 -3.901747 9.959356 -6.1432505 4.1845255 -16.697153 5.2512393 -9.174099 -0.65594083 -5.0535383 6.6214743 5.0885615 1.9463387 -0.33326843 -5.626825 3.7476716 -1.0762372 8.881701 -3.4813128 -8.723201 -8.01999 -3.865033 -1.980829 1.8958704 -3.5763674 0.36487937 5.4514356 -3.3349977 -0.0980945 -5.1022625 11.587543 9.561106 2.4264464 -1.1914682 2.645342 4.037856 -6.6444926 10.798141 -1.4943522 -10.236951 -6.18542 5.522164 -5.697562 -4.713655 -4.5362535 2.0822651 3.2300076 9.259123 -4.312538 9.103736 -2.6815414 -5.1969275 -2.4265258 -0.11931992 2.3055563 -1.4735299 13.203216 -0.95580447 2.9894674 7.94201 -5.2032747 -8.48618 7.3554873 -3.0382764 3.4520342 7.965609 7.686491 0.9183415 -3.6642604 7.9560847 7.8101153 5.4536834 1.6561191 5.372694 -1.7158387 2.8498535 -1.9356139 1.9111599 1.4156197 2.3562171 2.0684462	(8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoic acid is a hydroxydocosapentaenoic acid that consists of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid carrying a hydroxy substituent at position 7. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoate.
70679052	1.2624004 3.8705978 2.6994188 -6.1537375 1.0260873 -5.222645 -2.8363318 3.9729257 -4.772016 2.7736292 5.558417 -8.312182 -0.4907687 -1.7995813 -1.8757248 -2.406043 -2.9938855 2.9610555 -7.8125176 0.12408683 -6.2437053 -3.8827178 -1.1784861 -9.881729 -1.4775391 6.452257 0.85781366 5.339932 -3.644915 -4.6863375 1.6864699 -5.1910114 -1.7884109 4.5659156 6.0355797 4.6003866 -4.4996533 9.972537 -2.2557073 4.901127 -2.5635748 -8.492978 -1.0101004 -1.7696416 -6.989916 0.629692 -1.7339967 3.6822546 -0.8621036 7.0676646 5.983029 2.385958 4.5624423 3.73798 3.348536 -5.2312155 2.9848006 -0.29357725 -0.41125014 -2.5781553 -1.6174964 -8.778766 2.7792246 9.951723 3.8062677 0.4264385 0.25052148 -1.2133949 1.126501 -1.3779013 -0.72085154 -0.52502084 -3.0780191 3.8111932 -2.3699148 0.722555 -0.957197 4.7862086 0.4926809 1.5761318 -5.744953 -1.6235265 0.9411343 5.6954536 2.4043002 -1.8492877 5.039816 3.059461 9.613113 -2.5845468 2.2449512 3.391669 3.0606303 -1.4616367 0.8627115 1.3163006 -0.03327968 1.0738769 2.644613 4.9968333 4.5276613 4.0918465 -4.326108 -1.6884675 -5.047892 2.6328459 0.29733205 3.6921031 1.9804766 5.9214563 -3.814245 2.200114 -5.754408 -1.4188553 2.9754357 -1.9044552 -2.1164968 3.37155 5.6484327 6.979251 8.62764 4.143234 -7.2462473 -0.29471672 1.9500024 -9.604394 5.4777236 9.089057 0.10245597 3.205168 8.397466 -3.4817665 -3.5893173 3.4460871 5.5197806 -2.0454202 2.8682768 1.8021561 11.517339 -1.4488046 -5.91222 0.5928494 1.8281248 4.967111 9.253519 -11.013109 -2.9164348 8.229207 -5.5632463 1.9658409 2.2575717 0.8376899 -6.8351164 2.4621985 -2.742548 2.6210442 5.2971745 8.124818 10.574685 -0.16142638 -6.8075566 1.5071933 -4.238844 -6.1320662 5.4703865 0.7316306 5.7850456 5.2376633 -3.3603342 6.7825966 2.6070423 8.071879 -0.7554224 -0.9542165 -2.5549498 -0.24852957 11.416277 5.4337754 -9.465107 -11.564384 0.3823262 0.9678103 -4.344379 1.8371187 5.76489 2.5435767 -0.5333924 0.37507126 5.311046 7.258092 2.265151 10.463853 -3.2281623 -0.79687214 -0.8244866 2.1744356 0.13748896 5.1194034 3.9720895 1.3175523 -3.803488 0.32448953 3.1370122 2.719559 2.6342487 -5.5629907 -0.3186537 -0.15516204 0.06811847 0.97732764 -1.6984603 -1.1155704 2.9882805 -5.6704783 -1.1108675 0.45104024 -5.544308 -0.57843083 6.7505193 -3.868454 -2.4478374 4.044744 -2.2670133 4.0573635 -13.390817 0.89009655 -4.777494 0.37619448 -5.7315 6.9202785 -0.29728448 1.8366362 -4.1102605 -2.575217 2.3843982 -1.3994445 7.9088078 0.9985243 -3.9382198 0.8888891 -0.5723001 -2.708739 2.732076 -2.4378524 4.5548325 2.749544 -0.20454669 -2.0268734 -4.1458683 5.893821 4.9776034 0.07819972 -0.41945764 3.1405585 1.7892921 -3.1690512 4.0749807 -6.7898684 -4.549158 -1.5547026 1.3691287 -3.9852264 0.2689006 -3.16179 4.6816297 0.7365134 2.0436587 -4.616297 7.4918327 -2.4459624 -2.9906137 -2.9038649 -1.207538 0.71012294 3.3847163 8.380545 -2.6692243 -3.5664868 4.757334 -3.0028052 -3.509653 -0.49533513 -2.4666376 -1.3720129 8.501664 2.271172 -0.46680588 0.39460868 6.0772653 4.3266735 6.508377 1.8706827 5.8351445 -2.628904 1.8333988 -7.807296 2.4517837 -0.43089086 3.8495178 4.248041	Hexadecasphinganine(1+) is a cationic sphingoid that is the conjugate acid of hexadecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a hexadecasphinganine.
25105023	0.58970773 11.863406 4.969313 -11.537704 3.568434 -18.73217 -6.642534 8.129068 -4.2907896 6.010273 7.742939 -14.609292 -3.371752 1.602039 1.1413093 -6.798204 -0.30118015 2.5800593 -24.267633 5.719631 -13.189026 -12.456285 -5.132081 -20.845345 -7.060988 11.291185 2.4258285 12.822215 -7.1349874 -12.241691 1.4472036 -7.8684883 0.40643883 11.586242 14.6554165 9.575572 -6.882635 21.05235 -3.4267712 9.759234 -10.512133 -9.664763 -0.010522068 -3.1779613 -14.9665985 -1.1599622 -0.92176497 6.8263235 -2.5576386 18.954645 14.084639 4.583853 11.588758 6.989371 11.491119 -7.9917617 1.4982432 1.6378865 -2.8136547 -4.337546 -1.1650283 -16.981798 4.6881948 17.827154 4.557738 1.6984949 0.34335542 -0.706586 1.1043236 -4.0826554 -0.5998332 3.0916758 -10.3440275 9.598989 -4.244533 -2.601246 -9.023746 12.839848 1.1354724 6.113989 -11.591736 -7.579994 0.0719534 9.28013 4.179758 -3.5073736 11.127971 4.741855 20.500725 -7.7548885 2.4472392 3.249434 5.684732 0.009444416 2.4590049 -1.316309 3.8432517 2.2628896 1.577139 8.206967 9.536216 5.7507524 -13.114693 -3.7507796 -3.5410316 6.3734217 0.8571883 3.3835318 5.153186 11.993379 -9.389664 4.6876187 -10.081756 -4.1736007 10.997641 -8.217802 -2.629014 7.861607 11.679856 16.654202 17.439173 6.8710155 -17.73076 -2.2812133 10.178956 -26.785713 15.711172 19.771437 -3.550338 9.855466 15.936588 -4.01267 -11.744782 12.364395 19.640913 -1.1578802 4.653697 -0.99023724 23.487186 4.2395334 -12.804181 1.2946962 3.7577221 9.89926 27.445225 -23.833275 -9.062684 19.133512 -17.49381 4.2360783 13.018346 -1.6269312 -16.730808 6.4829698 -7.191325 7.318555 15.863594 16.46502 26.393099 -6.3481255 -19.972908 2.4702535 -11.521127 -11.706418 13.748548 0.66671175 24.477839 12.882215 -9.475094 8.339525 7.206904 15.41281 4.2112255 -1.9697921 -3.5871258 -2.454373 25.238329 12.918113 -20.988111 -20.000795 0.6987548 2.0654776 -13.244553 3.203248 11.823696 4.834741 -2.316473 -1.8927107 7.486315 11.279891 9.751686 16.463318 -3.6987245 -0.85110474 -2.1271422 4.4084764 2.225405 10.37948 6.7659225 1.0386091 -7.6882095 -4.745306 7.5510774 10.733173 5.0463543 -10.108116 -0.74119824 0.66018605 2.8151457 5.1280127 -1.9244988 0.0028029978 3.1595607 -10.827255 -1.3689115 4.7168145 -12.463252 -0.10951709 13.000718 -9.557069 -3.9970257 2.694554 -7.5877266 8.454229 -25.912535 -1.2329143 -7.87101 1.5752379 -7.473544 10.588452 0.09893579 6.1201406 -5.6046114 -4.7555585 0.284069 -0.97479194 16.855915 1.518727 -10.589156 -1.0976331 -2.1625624 -7.106804 2.669666 -4.4496403 10.562014 4.2688494 3.346776 -7.511981 -7.5856056 9.966132 9.864343 3.8832822 -1.9515544 5.824812 3.0620244 -0.7216535 9.5311 -16.787157 -11.1814 -5.04112 -0.5355776 -10.527829 -1.9212217 -3.9755208 5.4099016 -2.9443927 3.6119392 -4.8030114 14.603093 -4.084361 -4.935925 -4.638804 0.67358774 5.3144183 13.906794 18.825777 -4.970438 -6.3664184 10.932138 -1.6515188 -7.3218856 -5.678376 -4.0282288 0.41209784 19.047314 0.5377161 0.4872422 -1.9874438 15.970998 8.04004 13.319774 1.2660675 18.722551 -3.7908623 6.2295227 -17.166016 5.09425 -1.5737158 9.723944 10.19716	1-O-(alpha-D-galactopyranosyl)-N-(9-phenylnonanoyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 9-phenylnonanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
71464609	-1.9629438 9.222681 -1.6697627 -12.188185 2.7823174 -17.139126 -8.340064 6.4922943 -12.331311 5.861327 9.192571 -13.565322 1.8262789 -2.4319222 -0.3340683 -7.7414794 -0.10737315 -0.73356575 -14.920678 8.004511 -12.607743 -3.9142947 -5.269307 -12.774898 -2.379697 2.924374 3.6637418 7.4645314 -7.4122815 -11.747645 -2.586 -4.407816 1.9672953 6.907907 1.4200633 5.902579 -0.6085645 6.1406875 1.3709929 12.74396 -7.2024727 0.4099058 -1.4205135 -1.5401276 -15.901011 -4.2213254 3.196196 0.7293446 -7.4915977 8.374202 10.271427 4.830817 0.33925778 6.6372766 4.4025216 -2.730135 1.701792 -2.1924093 -5.6238437 -2.471925 -0.22414605 -4.088368 9.178565 5.9486732 -7.2452636 9.6876 3.6122584 2.8536189 -1.9557092 4.243403 1.440169 9.856551 -12.533194 1.7712369 -6.3340135 -0.7340529 -5.7203407 0.47213048 2.5316854 13.801679 -8.60374 -7.9931006 -4.832713 8.446688 3.7236733 -5.3510113 3.9336634 4.4775033 10.033187 1.3181301 -0.96123195 -3.0351536 -4.232494 6.343383 -1.585849 0.2666763 -1.1357296 -3.4049487 -10.528362 4.2676864 2.8426375 4.47459 -7.918476 -7.5121713 3.7328715 -4.686254 1.215968 -2.1237502 0.7414395 7.9742985 -7.531694 -8.061595 -11.863215 1.4838235 6.283392 -6.75968 8.479865 6.221775 3.092527 9.567283 3.4349608 -2.6676252 -9.857539 -0.3224939 10.32431 -12.490422 12.583666 17.51493 3.1396437 1.8864658 18.459532 0.9893895 -10.3247795 11.065453 9.303109 -3.2827551 -7.0356736 -6.725299 13.580163 -0.18104127 -3.1574757 -3.730438 5.937356 10.298525 20.19037 -16.015553 -2.8349142 8.125989 -14.289733 2.1611283 11.98427 -5.2926435 -10.83838 3.8749776 -3.040272 0.8712318 10.347887 5.1399207 9.5646715 -8.828127 -11.627898 -1.4211681 -6.4661465 -9.992066 8.140916 -9.704278 21.649721 5.535876 -5.426083 -3.0776489 -5.2883725 4.1454635 6.938351 0.5619642 2.616765 -8.742911 20.066875 9.476536 -19.557974 -19.101328 15.128416 -3.2804234 -9.327009 2.2089128 12.007758 6.589258 -8.244848 1.3078821 4.799295 7.039682 17.351799 6.9525976 1.980413 -8.9747925 -10.823951 2.1792507 6.023296 5.0884066 2.9308536 -3.3636289 -7.8091807 -15.168194 3.4097757 7.221775 0.2883547 -4.119857 7.6970325 3.721512 10.790935 8.011853 0.4387432 7.6527085 3.3221378 -0.97490275 7.272489 5.9576254 -12.703713 2.0109844 5.855364 -2.27124 2.3374825 -3.6107612 -8.863439 1.9328811 -18.981544 3.2561042 -0.06955077 -1.6109704 -10.282946 5.421918 -0.70459384 8.41763 -8.984388 -4.2854815 1.1264697 4.842975 3.9200454 -1.2613124 0.8561483 0.99955845 6.5006766 -2.9027061 -2.917822 -1.2727476 1.1550766 -8.0478 1.4701748 -3.0232244 -7.951391 8.170734 10.05394 9.2668915 0.86143446 6.1050973 -7.2448835 4.206245 12.053479 -10.500655 3.7006056 -5.2209835 0.6886871 -9.585878 -5.923087 0.0892345 -0.6417593 -1.1110005 3.1227367 8.638296 8.747429 -0.62930626 -4.9171696 -0.29224482 6.254818 10.5053005 14.536587 -5.723211 0.8803712 6.2388706 -4.172072 -1.2607992 -9.846059 -8.559067 -6.3348737 6.939779 12.330787 -2.655803 6.920269 0.86822623 6.234815 -4.2530675 14.459247 -2.4735198 8.927511 -5.3104744 -0.66111827 -9.791136 3.2566946 2.1670575 6.589636 7.998541	Arg-Phe-Phe-Cys is a tetrapeptide composed of L-arginine, two L-phenylalanine units and L-cysteine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-phenylalanine and a L-cysteine.
123964	0.1404414 4.3820357 -3.9798536 -2.515468 -1.4803308 -4.118325 -4.317338 5.271119 -0.57869303 1.3677946 4.41362 -7.3471503 0.22604725 11.297297 3.3312926 -3.4552665 6.7430925 -0.41732886 -10.753167 3.4168453 -4.275197 -4.5800705 -0.17595272 -5.2566357 1.5742407 -0.5435842 -0.30164224 8.148319 -3.0547442 -4.6194906 -1.5531855 -1.1680298 5.083686 4.2493906 0.56203604 6.063487 1.0060489 4.1688643 -0.34527954 1.1631706 -0.8515979 2.3558352 2.1583362 -6.9763722 -1.6756268 -0.7366355 6.878496 -2.210639 1.3268638 4.2973948 4.5473533 -0.060058445 3.5210724 6.4840374 -1.1719842 -0.6456611 -2.6933901 -6.652401 -3.0211763 -1.0470037 -0.37439752 -1.197759 -0.9609519 1.3410203 -2.9853263 2.0002723 -0.24358335 3.712978 0.18116157 1.8789628 1.4519894 -0.20787074 -1.8684232 -1.2635096 -1.1744362 -2.5710194 -3.5580428 7.083892 7.6210823 7.243624 0.7307761 -5.1168804 2.087181 1.1491578 -0.7932654 -0.3980674 -0.11074442 -0.7178707 5.7177606 -3.615594 -2.3269782 -3.5961208 0.29637447 0.14987509 0.6288627 2.0228858 1.1885393 0.7511935 -4.7850924 -0.10089672 -3.0278897 -6.393013 -6.361407 -2.5983555 3.5786138 0.8032056 1.8546482 -4.0073752 3.327038 -0.6164073 -3.3209379 -0.79004407 -4.750806 -2.149161 5.297561 -4.111398 3.945616 0.34577942 2.081898 7.0689545 2.9151258 0.41917166 -5.575087 -2.9214873 6.19956 -6.6335998 4.7580895 3.618472 -1.3890142 3.1265156 6.143514 1.6087006 -7.5371327 2.4891787 8.480174 2.8969805 -1.9477118 -3.1611168 3.9613755 8.412263 -2.6468437 -1.9880662 -3.3482487 6.2087216 9.608092 -6.262554 -1.4577944 2.7816198 -6.264472 -0.03749382 6.6481166 -3.7571063 -13.294137 2.0788333 -2.5380523 -0.0043528005 5.121434 2.3813422 1.8108723 -7.4412794 -3.3591447 0.29158425 -3.6891541 -5.4963465 5.995565 -3.340322 8.379374 5.589958 -3.128444 -1.9908555 -0.14143017 2.2388594 6.7810493 -0.9770666 0.9225577 -1.8519199 5.548135 1.2644187 -3.0845218 0.11179825 7.089736 -1.8347824 -5.040749 -1.346877 2.8711367 0.63963664 -7.0247955 3.6390605 0.27483302 0.3608051 7.127845 -0.31836057 -0.57319427 -1.3068025 -4.8397913 -1.9492412 1.5788487 -1.074738 -1.9919493 -2.2163353 -1.9524281 -7.4632645 0.98868227 3.247956 -1.4903241 1.4252946 0.7870536 -2.6980884 6.826339 2.3245943 -1.9725825 6.9112887 1.8539506 1.0123798 4.212034 0.49161336 -2.6878023 3.7189608 0.025358643 -3.7117467 -0.002543524 -5.5106072 -6.904311 -1.0115721 -6.972816 -0.50018686 7.601916 -1.8609397 1.6554273 -4.7054553 4.2738967 8.48967 1.8968912 -2.371143 -3.4240685 -1.0526028 -0.42341816 0.6758265 -0.05070259 -1.053302 2.2198503 -6.023807 -4.9141655 0.3724125 0.18955097 -2.7829041 4.397226 1.0511096 -5.2884035 1.4697826 2.3401551 4.451377 3.4119174 -1.6615219 -4.5596623 -0.82147014 5.239845 -4.023586 1.1939746 -8.466607 0.29632974 -4.1668825 -4.3698955 5.2802906 -7.219695 0.7182882 -1.1408885 -1.0283283 -0.42384556 3.6387544 3.5366576 -1.5446972 1.982837 8.38025 8.752526 -3.7446566 2.7876024 4.901395 -0.38658136 -1.8479033 -8.85371 -5.9043164 -4.4361854 6.103699 3.068867 -4.415448 3.1552434 0.94115347 6.6797733 0.37227052 3.16238 0.32007325 7.526835 -4.641763 0.82277477 -4.9884524 1.6851633 1.2368112 1.0243397 3.940555	Vadimezan is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 5,6-dimethyl-9-oxoxanthen-4-yl group. It has a role as an antineoplastic agent. It is a member of xanthones and a monocarboxylic acid.
51042628	2.585784 3.3493602 -0.3454084 -6.4436374 0.6800142 -5.084186 -4.32039 5.7967777 -3.1450453 4.305052 6.423166 -7.915079 0.4900943 4.8274636 1.6954601 -4.9922256 5.1185055 5.16318 -11.514897 0.22591634 -4.6823506 -9.425769 -3.1477702 -8.820909 -2.546594 5.894049 -0.46468937 12.355893 -5.061512 -5.7516675 1.1806104 -3.7908309 1.1629173 5.7358623 6.2024856 4.1104774 -1.9838487 9.70998 -3.865765 1.3101153 -3.128018 -3.0737476 6.540185 -5.7991114 -7.026678 -3.906691 1.4920014 0.42296943 -0.37996146 6.6079383 6.97523 1.0843226 6.3003073 4.9690814 0.5065542 0.7290474 -2.9633276 -0.9601029 -0.5062662 -0.9888443 1.3837625 -8.481338 -2.039824 11.886034 2.981285 -1.6984282 0.9240651 1.8111556 2.0609157 -1.0648332 -2.704765 -2.3385143 -4.3788433 4.325492 1.3453155 -1.6961625 -1.5882915 10.684515 4.753391 5.2831926 -3.603056 -2.7074106 2.0651798 5.9785457 0.87061584 -2.2302449 3.7365005 -2.0280395 12.904221 -6.5001254 3.7002914 0.94586027 1.4465503 -2.1970286 0.1636424 1.7408594 0.9279203 2.1214156 -1.455282 3.4843411 2.2644677 -3.7051659 -7.572141 -1.7295064 0.9253717 7.492953 0.85600877 -4.2742295 2.704616 7.380428 -6.593817 4.1959214 -4.8924737 -2.5988872 7.7834353 -4.180938 1.4229923 -0.84144413 6.1422343 12.0825205 7.6141477 3.6041026 -7.804406 -1.4331917 9.478664 -16.029701 7.754451 8.972235 0.1831082 7.6921597 7.8276553 -3.3074021 -6.7418895 3.5833972 11.848708 1.3228604 3.4283857 2.4450502 10.563441 4.3367615 -5.3238125 -0.09767405 -0.07948114 5.4630127 9.780001 -13.112744 -6.7818685 8.212518 -10.057374 -0.59339535 4.7166667 -2.9742785 -10.7110615 2.9592476 -4.2159324 1.8741971 6.0318203 7.829624 9.631897 -5.4424925 -6.6930785 1.8778644 -5.307981 -8.304934 3.7771702 2.0589914 11.9552145 8.789865 -6.174201 -0.2667687 3.2079706 8.110341 1.4695015 -0.609698 -3.1535568 -3.2938657 8.756112 3.8444617 -10.829731 -5.0828805 2.190619 0.7915857 -9.628075 -0.6018044 6.900986 4.4263725 -6.310032 3.2474964 4.1696925 6.6196976 6.595939 7.4981 -2.6935701 -2.1585739 -0.45111787 -0.23185831 4.6331882 3.9097798 4.2880697 1.3809066 -4.027998 -5.0517964 3.4718223 6.9877405 1.4398713 -4.3690863 2.961295 -1.7238903 3.628282 1.9296234 -2.4260354 2.0873082 3.0232868 -9.834215 2.22873 -0.26842624 -4.71908 -0.35219377 4.1324034 -2.3114233 1.4296923 -4.527289 -7.3756857 1.6291283 -13.57112 -0.943239 -0.04773997 -0.4211838 -2.834546 4.838529 1.6009225 4.995015 0.13944854 -3.7724648 -1.0090003 0.0013659447 7.3410034 2.2214322 -3.317336 -3.9355836 -0.37679467 -4.63473 -4.160201 -0.6426561 1.0772917 -0.67173827 2.683283 -1.1109422 -5.8203573 2.023567 5.010271 3.1225138 -0.9789394 1.9706286 -1.3618495 0.7033906 6.924291 -7.1787004 -4.7668777 -6.2319245 -2.2709658 -4.5291567 -3.3034923 0.8394568 -1.1423795 -3.0846734 -0.32192135 -4.5980144 6.077544 0.22167638 -1.8949523 -4.3064694 -0.6938166 8.429076 6.9829435 4.559382 -1.4630258 2.5129938 2.307288 -3.6597524 -10.93039 -5.9408984 -4.6498957 3.7475734 7.5242095 -1.165411 -2.4728825 -0.010217108 11.496482 5.6924863 7.3873105 0.6044233 12.343533 0.7689097 -0.004996497 -11.187266 7.2554955 -3.5184207 4.31788 7.3134446	Plakortone N is an organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.
643820	-0.42780274 1.0825924 -0.64446855 -3.9428706 -2.5959013 -1.7995824 -2.0151136 1.068104 -1.2741815 3.6644046 3.2503445 -2.4250438 2.2471213 2.0194588 2.0156472 -2.4204156 1.8843302 -0.40890566 -5.533969 -2.5762424 1.1168106 -2.2780533 -2.022687 -4.2364388 -1.7919075 -1.1766511 1.5975901 7.221755 -1.6900144 -2.6452966 -0.2461177 -0.52021855 0.7470441 0.6640699 4.507553 2.2951953 -0.34822765 1.9098086 0.7998548 -0.793988 2.6976237 -0.9890923 -0.062377937 -3.2997077 -2.69712 1.0594201 -0.06004546 1.1501461 0.5062787 3.0677512 2.8176389 -2.0244222 3.3408332 3.4792387 2.0552437 -0.95697796 -1.526896 -0.9884368 -0.536958 -3.521449 2.0317764 -2.2586455 0.5627848 4.645309 -2.3862095 1.4280021 1.3781936 -1.8771157 2.619208 -0.031233415 2.380503 1.8549643 -4.500227 0.8578261 -1.2001824 -0.019565307 -3.205549 1.837815 1.6001666 -2.5504415 -2.4587374 0.08811753 -1.6109647 2.0289109 1.4420133 -0.15427394 0.6571109 -1.739861 2.903895 -0.7605518 -0.66948617 0.7834432 3.9736512 0.53742576 0.30745536 -0.058641493 2.2174947 0.59309876 1.1672518 -1.2295922 1.7413286 -0.94581044 -3.1619208 -1.5802451 -1.9244982 2.2986898 -0.6236656 -0.08470557 2.387054 1.6590022 -1.2678246 0.9125636 -4.460299 -2.026517 -0.5680162 -2.6950853 -2.0218542 2.4383814 2.2050068 5.2880025 3.3043432 1.1191548 4.459976 2.0441875 0.6911297 -6.230955 3.8224382 3.8682191 -1.1102481 3.7019892 1.7687272 -0.29862657 -4.7153697 2.9815683 4.1061273 -0.22498916 -0.6511192 1.9449359 8.830112 4.4518948 -3.8984861 -0.02600252 -0.54974186 3.0442698 3.316577 -10.238127 -1.7001346 1.6257393 -6.043466 1.3000813 -2.5604432 -0.3108214 -6.89509 3.230725 2.4506764 -0.88311136 2.6698945 5.28237 7.299425 -2.9118404 -6.324814 1.6444744 -0.83942556 -4.385711 0.806563 0.09841703 1.4774691 4.5035787 -3.4575074 1.3360763 2.1159601 5.4505296 -0.21644127 1.6420265 -3.0389786 -1.3602967 5.184385 5.045822 -2.655245 -2.3247235 -0.5317631 -0.11295123 -4.305237 -0.34543115 3.2283711 0.74180204 -2.137583 0.2847829 -0.1063049 0.4925556 0.8899593 5.305836 2.0441267 -1.2395743 1.0994682 1.144377 3.5345073 -0.063431114 1.4225466 2.626647 0.7394595 0.5902292 1.7641242 2.5779707 -0.43780157 -1.1461754 1.2197728 -2.5457225 1.0453757 0.24520986 -2.5693142 1.533642 0.1887347 -4.223062 1.8082005 -0.46060607 1.7468402 -0.34169516 3.0325186 -0.8174486 0.40587038 3.9162803 -2.8424485 2.1523647 -4.6521325 2.6193328 -1.7043333 1.5074786 -0.2096437 1.3437234 0.8888153 1.033278 -1.6554403 -2.5627804 1.4258726 0.17084077 0.7514524 -2.2229025 -3.34553 -3.7880692 -0.79639715 1.744403 0.16184977 -1.6013649 -0.78023136 2.0469508 -0.3202173 0.24610336 -1.8507802 3.503344 1.2503939 0.4260044 0.11763093 0.47852033 1.2113894 -2.1830678 1.8814389 -2.5964763 -1.5127146 -1.129405 -1.5657761 -4.8757687 -2.1359453 -0.057003397 -0.5580508 3.3255157 2.116889 2.3129063 2.1519456 -1.0199394 -2.084943 -1.5616691 1.0135825 2.5519648 0.4283101 2.9988418 -0.42960325 1.1161304 1.942354 0.010738656 -5.676026 5.0742173 -2.984206 -0.97727317 2.7998595 -1.0585817 -0.7212622 -0.043331213 5.00991 3.7455814 3.6110427 1.4499688 3.1559007 1.0486006 -0.38771752 -3.7520378 0.6811341 1.5334947 1.7435496 1.3013042	Nerol is the (2Z)-stereoisomer of 3,7-dimethylocta-2,6-dien-1-ol. It has been isolated from the essential oils from plants like lemon grass. It has a role as a volatile oil component, a plant metabolite and a fragrance.
151503	0.22546877 0.9262842 -1.5218079 -6.7710958 -1.3445357 -4.1453924 0.032674804 3.4918592 -3.1635725 1.7561723 0.8395843 -9.724813 0.16257027 1.479314 -1.5575609 -3.582506 -1.6550057 -1.4922001 -5.0007105 1.3098093 -6.176562 -3.239445 -2.9054623 -7.3098416 -3.1731076 2.2248447 1.4958378 8.120913 -4.1906843 -4.6577682 0.07503703 -2.5997357 -2.1715899 5.5623226 5.9031157 4.528472 -2.792748 4.173591 -3.3569868 4.753644 0.081368715 -3.6508553 -0.95756257 -2.7725348 -8.587032 -0.5121341 -0.4295684 2.587697 0.5682039 5.625733 3.0049772 0.6029052 2.0411322 4.021446 2.4225156 -2.709582 2.3587024 -0.79226214 0.3469248 -2.941719 -1.956504 -8.212572 4.457217 9.065302 -0.29008135 2.413263 2.9856732 0.7167239 1.4022677 -1.2163072 0.109404474 3.0356193 -6.2241054 1.3028305 -2.7412443 -1.0668515 -2.8855076 4.759134 1.9186783 3.8590457 -4.511126 0.9967502 -0.83123523 4.6519766 2.083529 -3.1489208 2.7121735 1.5951307 9.370358 -2.1985927 -1.0620676 1.945756 1.65515 -0.61100316 0.015190322 3.2491388 -1.3525566 1.4124515 -0.5858525 3.4484086 1.6344212 2.3172967 -3.13095 -1.9959171 -3.5492804 2.2711658 -3.297924 1.5698936 -0.5975309 5.4989557 -3.7341619 -1.3564057 -6.755827 -0.49877423 -1.089633 -1.3678236 0.78649044 3.6395686 2.4063842 7.141786 4.93788 3.6656494 -3.1731133 1.6910743 -0.8472137 -6.943075 6.109579 8.210978 -1.8110526 0.40634274 9.273207 -3.2887044 -5.1885376 2.084859 2.2360468 -2.065898 -0.50813156 2.9419737 11.275404 -1.6298922 -5.0365753 0.19640628 -0.7338505 4.307733 4.674582 -10.95188 -2.737873 3.4995697 -4.5526466 1.0259099 -1.0492506 -2.5572746 -7.879276 4.807853 0.69649696 -2.0966816 2.9487782 5.7373695 6.8335223 -0.34736043 -5.510272 1.7037787 -2.1393151 -6.3700724 0.55135244 -1.1797655 4.77552 4.5401073 -3.317473 1.4744588 0.48287407 6.784479 -1.672261 2.032725 -2.793237 -4.0992603 7.369262 5.93751 -8.942175 -10.988411 3.499895 -0.01825662 -2.618266 2.4537828 5.4963346 3.8690565 -2.3038166 2.933385 2.6629708 7.4945865 3.0824404 8.549239 -2.1307447 -3.6973248 -0.18427876 -0.7605489 1.4167651 3.8482556 2.7366297 0.8830211 -3.112124 1.1292167 2.5167701 5.1363072 -0.5805449 -3.7020903 2.1174138 -0.22144991 2.8073845 1.4459472 -0.4138711 -1.4534744 -1.6422791 -4.2391295 -0.5075492 -0.23700337 -2.9950705 -0.09957445 5.021431 -1.1639152 -2.4484644 1.86628 -4.081241 2.6772344 -10.869254 0.98580986 -3.2341964 3.2406878 -4.523287 5.0724325 1.5793099 1.331611 -4.30281 -4.026917 4.4063077 -0.5529103 5.5525846 -0.53680354 -1.5462132 -0.94364655 -2.9938471 1.9147685 2.0948875 -1.1741766 2.843601 0.7880098 -0.9396138 -1.8045034 -3.9607203 0.6465428 4.2395163 0.03572698 -0.1589759 2.6945708 -0.72610474 -1.9068496 3.8198514 -1.6452357 -2.1946783 0.7178674 1.2805974 -2.480698 -1.6107739 0.26165405 3.7038026 3.5353248 2.5065167 -1.4337622 3.6156495 -2.313799 -1.4420398 -3.9298599 0.83402246 1.7262506 4.6732507 2.6373293 0.5786036 1.2629638 1.3817346 -2.8715901 -6.256487 1.6495558 -0.70855916 0.8696817 5.609335 0.6516134 -2.4076786 -0.5454255 4.3014846 2.2541485 6.402535 2.4186888 4.6310425 -4.4828463 -2.4270034 -8.488976 0.95366985 0.47763866 1.9734888 3.3968558	4,8,12-trimethyltridecanoic acid is a methyl-branched fatty acid consisting of tridecanoic acid having methyl substituents at positions 4, 8 and 12. It is a long-chain fatty acid and a methyl-branched fatty acid.
6451121	3.7123492 11.949511 5.377828 -14.359723 5.305487 -20.986538 -6.0855412 10.802745 -6.123298 8.467289 13.170296 -18.145317 -2.4807725 -2.0480335 1.4429379 -10.162123 -1.6967597 7.4992723 -30.617092 5.000575 -15.578352 -14.213461 -3.9039865 -28.352465 -9.66897 15.853762 2.490034 18.774551 -13.05155 -11.76721 2.8412735 -10.3012085 -1.1457902 16.796436 20.655958 13.168296 -12.804451 31.81644 -5.135264 12.861801 -8.905929 -17.482754 -0.6875138 -1.1883366 -21.151623 -0.9567267 -4.316802 8.224982 -2.8779426 23.636091 16.622652 8.457686 17.740095 11.761828 14.864747 -12.155916 -0.09651694 3.3349178 -0.2789901 -8.728267 -1.2916502 -24.883566 2.8482995 26.429384 8.201416 0.9400135 0.6181958 -1.2975919 6.2440104 -7.7987466 0.39131206 -3.1169522 -11.124484 13.214722 -4.804402 -2.106649 -10.499338 17.948843 3.02646 6.2911067 -16.348572 -6.99337 0.09378734 16.398718 6.1215463 -2.4184606 8.029765 7.4861913 27.845602 -13.189583 5.53684 11.769652 9.047902 -1.4090576 1.9440706 -4.0705795 8.045788 0.30616385 9.195472 15.554881 12.288859 10.148163 -16.281898 -0.50368696 -11.430448 11.920199 1.4017049 3.9364548 8.689629 19.08013 -16.274622 13.379739 -13.026915 -5.633618 9.24964 -5.8611393 -6.6735735 11.426436 15.742803 24.88194 28.5911 9.8023815 -19.504284 -4.3216114 12.894296 -37.307327 21.742893 23.550749 -3.3359761 15.999319 22.614197 -12.914232 -10.9106455 15.698458 21.712423 -4.5819993 13.362295 2.4367254 31.361551 3.7929685 -17.804745 2.4437075 4.124818 10.8472595 33.198223 -32.079002 -14.8451805 28.729353 -21.508911 2.4935477 11.953644 -1.143786 -13.695372 6.2431984 -11.484228 10.588599 18.188993 23.904388 37.09006 -2.8231933 -26.212719 5.694048 -15.585108 -13.544468 18.312403 2.352142 24.095055 19.91534 -13.833771 13.675074 12.579395 23.649176 0.6953416 -0.6248351 -7.139616 0.00019015372 34.15629 17.232338 -26.41958 -27.893473 -2.90336 7.5084977 -14.566741 3.924839 16.075289 9.716503 -1.9688865 -3.0113645 13.228994 18.097742 8.729741 28.093916 -3.9584966 1.852793 -0.13851306 4.9151516 4.077834 14.2411995 11.439127 3.0528097 -12.85976 -5.0444183 11.178492 13.131614 6.910052 -14.97696 -0.5034906 1.0737379 1.0110701 5.4740505 -8.432347 -3.383276 6.650656 -20.211546 -1.3040934 2.7127986 -14.212809 -4.801052 17.294657 -11.19232 -9.294435 11.164478 -10.933995 13.1876545 -36.158398 -0.8770277 -14.73892 3.0220501 -10.087724 18.834524 -0.25779033 6.4450874 -9.136578 -7.220982 0.9398993 -0.12092083 27.64437 1.4025445 -17.317741 -1.1990083 -3.2818298 -8.794596 7.0142064 -6.1536574 10.631086 9.803715 6.6025434 -10.609473 -9.7900915 14.985663 12.43511 0.828262 -3.7331018 7.4765773 4.8577313 -3.9445415 12.715575 -21.062536 -16.970406 -7.1357965 1.257868 -14.063639 0.37820718 -8.747487 11.706063 -4.765105 5.4731646 -9.59511 19.008785 -6.316181 -10.32412 -8.576014 1.015064 6.9208007 9.819794 28.444063 -8.323545 -10.999926 19.751379 -6.6877217 -10.973303 -2.954719 -5.450071 -1.2892072 25.324097 3.6481042 1.4588708 -2.9809105 20.292393 14.062049 20.205883 1.0778916 21.38729 -2.197193 8.726334 -19.482931 8.951948 -2.4726708 13.627169 11.125987	1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine is a D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and tetracosanoyl as the N-acyl group. It is a galactosylceramide sulfate and a N-acyl-beta-D-galactosylsphingosine. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine(1-).
71581114	11.23155 26.202108 7.7397413 -11.957274 4.6450315 -26.825047 -10.264667 15.188636 -4.827825 20.125813 29.373077 -17.59378 2.7981405 9.447893 7.960802 -13.417957 10.093963 5.477025 -39.430496 13.458787 -20.163206 -17.334978 -16.706339 -22.349388 -21.345947 12.383543 5.609759 26.353897 -11.74368 -19.293915 -0.94833386 -7.754799 -2.0480542 17.762455 31.261131 14.285307 4.1329355 25.971205 -0.15918282 9.66843 -10.574292 -10.118687 -5.8902965 -9.07739 -23.590176 4.2305565 8.260595 0.93016684 -7.1741347 10.371223 29.82841 4.4718957 20.38292 15.329905 20.244774 -10.806099 0.7414111 -0.959143 -8.827526 -15.397445 6.4041266 -19.751854 6.893058 23.109756 0.60279846 0.1075517 9.528229 1.3378203 9.479892 -9.158353 4.751595 4.358867 -21.486343 7.787588 -2.3589213 6.1558547 -20.27151 14.780514 10.263616 7.445442 -10.858577 -9.010127 1.5530512 17.4689 4.604341 -2.4292872 10.434275 7.080382 24.305773 -16.718838 -1.7584629 2.1205359 14.420963 -0.7115227 -10.540009 -0.6679933 13.605762 -0.17370456 7.0054417 7.5358825 13.140189 9.317055 -14.759511 -1.5920627 -10.475981 2.5782692 0.6205274 -1.2814268 12.737422 27.507307 -22.145178 -3.480375 -21.810001 -7.443334 13.875566 3.3911629 -11.112474 7.167937 19.833515 20.221767 32.340946 -3.2812998 -19.345036 0.776243 21.394882 -40.563213 35.89423 27.831156 -6.8771873 30.635803 21.14085 -8.368782 -20.17197 19.486769 30.869953 -2.4251049 12.0378895 -0.9027425 34.4575 19.022537 -2.4968257 -6.2546153 7.7460704 19.77716 33.19264 -34.688686 -7.331383 34.66526 -28.513115 0.7801862 13.167911 -0.72902226 -30.940256 3.1336398 -7.8229527 5.980895 15.642499 27.185486 34.147324 -13.35065 -21.866291 8.716536 -20.569838 -14.595342 18.737408 -9.798481 26.032602 21.17231 -20.383753 4.0826516 6.450173 17.71326 9.873931 -3.3898065 2.0154295 -4.283141 32.620068 10.994549 -4.637371 -9.042344 1.5346605 2.9952416 -9.906511 -3.879649 18.01243 1.7925537 -6.4911547 -4.8756065 7.5271916 5.929623 14.893828 21.599436 3.0627642 -4.366247 -4.4922585 10.182585 8.343222 0.1245719 2.805656 1.4035907 -8.058828 -8.577758 12.669778 15.752296 6.699909 -1.1494163 3.364532 -8.525876 15.666041 9.445333 -1.851558 5.812698 7.826732 -5.502859 2.9320743 6.6143613 -1.3994031 -0.20192897 17.58118 -4.454702 -6.181354 1.2886229 -14.522913 9.404355 -30.681906 -5.1050134 -11.754976 -3.3729374 -3.4626298 2.8785095 3.7435963 14.065377 -5.688724 -11.874388 4.786402 2.3144534 27.423132 -7.8562794 -9.3213625 -10.554475 4.8088355 -1.6857249 0.4901218 -9.384562 11.288638 4.3391953 0.8545469 -5.150144 -6.7844315 12.047351 21.816 9.30746 4.8543205 1.3983175 2.416201 2.454156 13.890709 -20.334715 -14.097993 -10.282387 4.0332623 -11.682755 -6.963427 -7.424466 8.8394785 -2.305655 12.21957 -0.2098345 17.948612 -8.105364 -5.5552487 4.4470043 13.401659 1.3911445 18.396708 17.353395 -0.71379703 -10.265539 8.948231 -1.4062063 -3.8846943 -0.15302339 -12.707162 3.2152784 19.843102 0.47725073 0.9528231 -12.844869 13.647808 2.9869273 19.627253 2.4955208 18.322134 -6.775227 8.901651 -15.832927 -0.85637033 10.237196 5.5697746 8.287804	(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a 3-substituted propionyl-CoA(4-) and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl derivative. It is a conjugate base of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA.
9831415	4.6815915 9.035039 1.811667 -5.757216 -2.5581987 -4.6855574 -7.7223396 0.047827564 -11.410301 8.46933 15.197057 -6.012847 5.9393835 2.106028 1.866463 -3.7607298 6.519478 6.857848 -11.891508 2.7748058 0.39798355 0.12536079 1.9192827 -7.849581 -6.0806017 4.104042 1.4054723 11.66647 -5.083646 -6.3080854 0.46666256 -6.3304276 -5.4371405 4.11219 14.724923 7.183294 0.13450736 9.274738 0.7372961 5.618396 2.56754 -8.845378 -2.557615 -2.5609155 -8.2118025 2.5769765 -0.09977363 2.0200279 -3.2754772 4.7119107 9.534693 6.09089 7.3747954 6.43029 2.6843843 -5.851014 -1.974012 0.34824067 -0.4093178 -3.993997 0.13231361 -9.984895 -1.803562 13.351217 3.526927 1.7271923 2.4603217 -0.41637105 5.8756156 -10.236443 4.0545344 -2.9214435 -4.2751064 1.6202292 -0.7290654 4.044196 -3.7219706 9.669955 4.6476884 2.5602586 -3.7413876 1.9189886 2.764551 11.898334 2.583379 -0.14512172 -1.8198793 -0.70203537 11.872238 -9.918125 2.6261232 3.5064433 8.862886 -2.7108333 -2.4790504 -0.8604101 0.03026504 1.4113475 2.9014404 3.9807107 3.9321413 0.45019376 -5.303094 -0.6143713 -9.444251 6.2440863 0.076458365 -0.11531213 4.1398115 8.363125 -4.628683 0.6349349 -12.301634 -5.5948687 -1.6961504 3.7166734 -8.843822 8.684998 6.959489 8.419599 14.684976 -0.5144905 4.9685326 0.79486686 10.965314 -20.296663 10.1401 14.190395 -4.27659 12.470884 10.650392 -8.317467 -5.0900574 3.7222934 8.967634 -3.6629539 4.1120386 0.8031601 11.27034 5.7939606 -2.9341328 0.23733217 2.3844035 3.7828212 8.965554 -16.063595 -3.82035 10.190539 -8.174694 -0.7928288 -1.5420063 -1.9004964 -10.858061 2.4382527 -2.7265644 1.6991279 -0.4448012 9.301988 15.4881315 -4.230062 -11.923309 6.2443542 -1.8877108 -4.9857073 10.300999 1.5451665 2.5314872 11.746572 -4.6089377 5.9844923 0.9319569 7.9285355 -0.97123027 5.162685 -0.016093 2.4267292 12.518522 3.3018208 -7.09285 -4.5124454 0.45673 3.6784909 -4.452069 -0.11632657 7.810658 1.6845491 -4.5147185 -1.3331213 3.955677 6.8245606 0.9743247 11.083883 1.6888791 -1.6853176 3.9853363 5.3968306 7.413705 4.1892858 6.071304 3.896303 0.1376051 1.9388388 1.8868893 -0.17765081 3.766912 -4.990447 0.9332788 -5.267231 2.9305382 -2.102651 -4.9851155 2.8937838 8.958314 -10.135837 4.4982615 -3.1827285 2.1313019 -8.499564 6.3467145 -3.8770788 -4.3269625 10.813163 -7.3090115 3.778518 -17.58386 6.439462 -8.895754 -2.1374407 -4.9866667 4.6925745 6.9798136 1.8178574 -0.3523462 -7.3150096 3.3826396 1.88596 11.406238 -3.5983548 -8.748441 -7.124787 -2.8256903 -0.79142636 2.8460295 -2.1557245 -1.5281223 4.787899 -1.6823435 0.8245919 -4.2253647 13.612546 9.298432 2.0017273 -1.3996363 0.2800395 5.430143 -6.3019123 9.948781 -1.9500712 -9.498008 -6.455817 5.4557796 -4.2589993 -5.70093 -5.222094 2.8532338 1.8431393 6.749457 -4.0427227 9.118256 -2.0722773 -5.3040967 -2.8125145 0.37232345 2.6434343 -2.373728 13.426938 -0.7735143 2.3215272 9.636042 -5.05679 -7.619839 7.187856 -4.2866 3.6884694 7.598346 9.877435 2.5954618 -7.0191555 6.81789 8.401896 4.7319546 2.4807582 5.7996063 -1.1113291 5.6412373 -0.795484 2.4530623 1.220943 -0.49408448 1.9222404	Ethyl (5Z,8Z,11Z,14Z,17Z)-icosapentaenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid with the hydroxy group of ethanol. It has a role as an anticholesteremic drug, a marine metabolite, an antipsychotic agent, an antidepressant and a prodrug. It is a long-chain fatty acid ethyl ester and a polyunsaturated fatty ester. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
23900072	0.46757364 6.8133526 1.3882091 -2.4808059 0.89367515 -14.509017 -2.8576388 1.7069378 2.2453585 3.7838573 5.450569 -6.582752 -0.53859574 6.0473065 4.3462157 -1.9071354 3.7316942 -2.154333 -15.5650215 7.095617 -4.0837693 -8.4209795 -3.9276102 -7.041404 -4.511525 0.64600325 2.6973414 7.694986 -1.3115798 -4.8900247 -0.01665812 -1.792921 2.4773474 4.7502093 8.96254 1.5817453 0.46712783 4.984306 1.9026052 0.72792894 -6.0161953 3.4157238 0.07819611 -2.2982974 -1.7406642 -0.5616024 2.627885 1.1983678 -1.6367495 9.662427 7.0795074 0.2000801 3.4731708 1.538191 5.1528115 -0.24559197 -4.4875307 2.4396605 -1.7597821 -0.24888897 0.57861865 -2.5898068 -0.5526529 3.3607166 -3.1991186 1.6756217 1.6183859 1.8733754 -0.06295258 -3.8276927 2.5913951 2.5804818 -5.1360326 3.0512462 -1.2653207 -4.221907 -11.076407 9.334145 3.019161 5.0017934 -2.4593508 -5.34476 -2.2147198 1.2447678 1.1448275 -1.6273594 2.3649466 -0.035639644 6.868929 -3.337512 -0.3844301 -4.2482524 0.5231458 2.3725095 -0.13372499 -2.7952068 5.3030324 0.16914943 -4.438209 -1.3444817 3.8206625 -2.201699 -8.604954 -1.3430519 5.3563614 2.916146 0.31984198 -1.899256 2.3783286 1.2260183 -3.894151 0.3664808 -1.2734832 -3.176956 9.282889 -5.496278 -0.51216495 3.7807386 5.2374363 6.3572106 5.5360084 -0.8627446 -6.01365 -3.7322676 5.9787235 -11.832638 8.218631 7.533567 -5.661266 4.4779205 1.4380587 1.5656339 -8.306611 5.798324 12.283599 4.043117 1.6349196 -4.127131 7.641856 8.383669 -2.3978736 1.2617277 1.9002781 3.007177 14.165723 -7.631321 -4.7594495 7.18645 -7.319856 1.0799632 7.751697 -0.57636535 -9.510842 2.7077358 -0.7501204 3.3521433 8.240063 4.036439 9.239203 -6.265616 -8.934395 1.3002222 -2.9337766 -2.1825423 6.070761 -1.8297552 16.908834 6.3513227 -5.9408326 -2.4130208 3.409869 7.064978 6.005721 0.056236073 -0.27354586 0.29246557 7.9377313 3.988557 -4.033058 1.2127928 -0.7015424 -0.64340603 -9.501405 -1.793526 2.0583663 -1.8592948 -2.02287 -3.7005403 -1.1417863 -0.76139474 6.807843 2.4232337 2.12685 2.1870556 -0.86837786 3.9081843 5.417986 0.46856168 1.007896 0.82249194 0.4632896 -4.6097603 2.9929402 6.181351 2.4612086 -1.1724063 -0.2321153 -1.8652368 4.25816 3.8610444 0.72904694 2.4334488 -0.90153974 -1.9122255 0.22099416 4.1516633 -1.8678448 -0.40844464 2.6890345 -4.5797153 0.29428536 -2.8373973 -5.5190406 3.5507221 -4.938385 -2.7936068 -2.2616735 0.7855857 2.2595825 0.22804433 3.1972513 6.377704 2.3008344 -0.28586483 -3.7705371 -0.43446696 3.7128253 -0.6851759 -6.3136654 -4.453452 -2.4836428 -2.741188 -1.8962606 -0.09151595 3.9788873 0.68552345 0.14732648 -2.7771926 -3.164163 0.67339015 2.5081694 5.2144666 -2.6087656 2.5701425 1.1601849 3.32256 1.982838 -8.009195 -3.4634628 -1.4279274 -3.4249392 -4.938813 -2.5703375 0.28126752 -2.9569921 -0.78803563 4.0717244 2.1606607 3.6322644 1.2407385 0.80962265 -1.0045235 0.82073843 4.297236 8.591029 5.8761225 1.1396629 0.37757522 3.8206947 2.8278577 -3.6590505 -3.4434865 -1.6340177 3.2298183 5.099949 -4.2529197 0.68268895 -3.398511 6.9817424 3.4938073 1.9366286 -1.5530311 9.678995 -0.6456534 2.4311502 -7.9857974 0.97419167 -2.45822 4.38786 4.1236753	6-O-(trans-4-coumaroyl)-beta-D-glucopyranose is an O-acyl carbohydrate that is beta-D-glucose bearing a trans-4-coumaroyl substituent at position 6. It has a role as a metabolite. It is an O-acyl carbohydrate, a member of phenols and a cinnamate ester. It derives from a beta-D-glucose and a trans-4-coumaric acid.
135410875	-3.0585797 8.020851 -3.0890293 -4.4052334 1.5130787 -10.118042 -4.557836 7.766617 -1.4000871 1.5410248 3.3656511 -9.800774 2.2354457 8.086115 2.2973604 -3.6303113 3.406636 2.5262334 -13.93374 5.792993 -7.346986 -6.5951056 -3.3427882 -10.837505 -1.905794 0.2910463 1.1931207 8.032718 -4.9044385 -7.213132 -2.0577424 -2.904916 5.3464456 7.571852 3.9540312 7.959329 1.336746 5.5724154 0.6864825 4.135072 -1.2992486 0.8019657 -0.47873726 -5.1258655 -7.8279176 -1.6681352 5.488541 0.7033459 -1.7566112 5.728923 7.272273 1.4048388 2.7147415 7.204995 1.3612174 -4.2312126 -0.23102488 -6.4923267 -4.0676227 -2.2341366 -2.5470572 -1.8958724 3.1861134 4.3135133 -5.126862 4.1723657 -0.06545041 3.7649932 0.7382713 2.5811822 2.0753918 4.098288 -6.768897 -0.84408927 -4.4058123 -1.4729987 -6.937271 5.209161 6.746392 10.183182 -2.5197122 -6.969479 2.0118368 4.720339 -0.9075529 -1.7792991 2.177728 2.5534425 6.1007533 -2.9541597 -2.7389307 -1.2213529 0.06626758 2.829258 -0.794546 1.2459022 1.1524839 -2.9040112 -7.5506043 0.14614251 -1.2900445 -1.5319026 -9.526807 -5.2126513 4.7448854 -1.1327388 2.2883205 -3.3894284 0.14571387 5.0368342 -4.2067804 -5.602341 -7.4426436 -2.7897058 7.52985 -5.446267 7.8631163 3.6133394 3.520488 10.621873 4.546957 -1.3561603 -10.096383 -2.932738 8.434181 -6.495032 11.327548 8.443624 -0.5455481 5.5735393 11.408367 1.2547187 -11.317669 5.8692727 12.626693 1.6667974 -1.850394 -4.0022416 12.384817 8.620641 -2.5306113 -3.591485 1.338828 9.013197 12.50083 -8.74191 -3.2558765 5.911041 -11.132926 3.3406193 8.6388855 -2.0778568 -17.043398 0.62892574 -2.8715618 -0.5821895 11.297783 2.7812507 5.679336 -8.934869 -6.588793 1.0432024 -6.2164702 -7.3904037 6.4318776 -9.444494 13.3863535 5.9367647 -4.434707 -1.5520936 -1.7695391 0.04141766 7.6215153 -2.3011758 2.7053437 -3.830531 9.803009 4.2390704 -5.907319 -4.5238204 10.033394 -4.590388 -5.8375616 -0.37254953 10.073262 -0.5986291 -6.972763 3.8629637 2.287446 1.2471007 14.626174 3.6246881 -0.6407945 -4.0075135 -7.6847377 1.0095732 3.3918233 0.997843 -0.15152088 -3.9969544 -3.035619 -11.070916 3.632211 5.2124853 -0.7570978 1.5198247 4.2035313 -1.619891 9.2502775 5.2206936 -0.40851694 9.625465 4.1775837 0.8113893 8.984446 2.7403092 -5.6037264 3.0072143 1.1404963 -3.4900954 0.3515646 -8.161057 -9.740769 0.9293376 -13.115469 -0.49768525 3.4280114 -3.1204748 -0.41740108 -3.3077214 -0.70572674 7.483972 -3.8447688 -3.6911397 -1.3545748 1.787259 4.427504 0.2147124 2.4666672 1.444135 3.9991806 -6.770516 -5.4056754 -0.723106 1.4021994 -6.298907 4.8988147 0.23979737 -3.6454885 3.9092357 8.63592 5.100253 1.3869392 3.290552 -6.543092 0.90857095 8.229445 -9.390197 1.5294191 -7.3106356 -0.056256592 -7.489221 -6.494479 3.6503344 -6.0253954 0.98172784 2.3158457 1.2675307 3.8148522 0.2796742 0.04301974 1.9539284 3.220917 9.89974 11.514018 -3.0423386 2.950357 2.13552 -2.152462 -2.7548497 -7.8146863 -6.4946623 -3.0510576 5.0012903 6.4851003 -5.6460667 3.0884557 0.123772815 6.9914265 -3.7452734 6.761405 -1.4836957 9.34998 -4.4157205 -0.517852 -6.3596444 2.2406292 -0.4559708 4.187944 5.7041	Pemetrexed is an N-acylglutamic acid in which the N-acyl group is specified as 4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antineoplastic agent, an antimetabolite, an EC 2.1.1.45 (thymidylate synthase) inhibitor, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor. It is a pyrrolopyrimidine and a N-acyl-L-glutamic acid. It is a conjugate acid of a pemetrexed(2-).
449534	4.917554 20.712091 3.2005715 -6.249125 4.758747 -26.39671 -1.5178225 14.401231 6.301054 11.955335 14.294266 -14.4185095 -1.2118939 9.062618 5.4819174 -7.0762763 7.5420604 -2.0806837 -33.386955 15.933758 -20.309502 -18.206448 -19.234886 -15.503005 -16.937332 5.4461484 4.4310384 17.029943 -6.76855 -14.33421 -0.20280728 0.40960258 3.698065 16.72998 19.065945 8.29416 3.9924169 17.110962 0.5637506 4.163963 -12.829213 3.0559673 -5.293115 -7.662182 -18.84579 0.09730486 7.9463515 0.6222455 -2.5267355 10.255099 20.228357 -0.45707303 10.2545 10.949316 18.551853 -3.3538656 3.03332 0.15814745 -8.056282 -13.131501 4.270792 -11.736351 12.236053 16.666431 -7.9660196 0.03767085 7.320832 3.1393056 4.9578857 4.660089 0.9712316 9.509388 -21.552519 7.7829146 -0.89971685 1.6280656 -19.041624 8.42377 5.2936754 7.8729067 -8.572108 -9.443957 -1.5478989 9.804649 2.2767892 -4.556837 10.715778 7.0026307 15.8801365 -9.294822 -5.1698427 -3.4816072 5.7886934 5.652165 -6.6846023 1.2328992 14.311059 -2.7823834 3.6353147 1.739346 9.733625 7.7289934 -11.972943 -2.596484 0.33436313 -4.389823 -0.9470601 0.17042303 5.410311 20.969286 -17.115015 -6.63617 -11.433825 -2.3021433 13.403917 -3.61587 -2.375937 2.7581708 12.649043 13.018245 14.880621 -0.8699576 -25.210485 -0.83727664 10.536955 -19.590437 29.547058 15.306996 -4.672324 18.925655 12.601945 2.7781534 -19.16406 19.40104 27.116774 0.82891667 6.7354994 0.4433735 28.118853 16.128746 -1.4945699 -5.8329453 3.9225628 16.548903 27.754738 -22.721617 -7.3924136 25.11494 -22.393076 4.1724534 15.4486475 -0.64683783 -24.115788 4.377184 -5.8568954 5.3056474 20.75358 19.773672 22.506706 -12.404727 -13.868683 0.84169877 -21.602114 -9.781433 5.888857 -12.637246 32.141132 11.207984 -15.95585 -3.5418417 5.36535 11.261641 13.071986 -5.79313 1.1327288 -7.107733 24.719816 11.0813875 -2.3314219 -4.3188753 2.3004441 -3.719693 -7.8757477 -0.6835943 15.273526 2.0783546 -2.313812 -4.021968 2.938909 -2.0372818 16.879335 11.02616 5.5229173 -6.4832773 -4.717764 7.117865 4.0659475 -3.8941357 -3.2632961 -2.9494162 -8.55377 -9.650716 12.214104 16.832542 1.4638867 3.9458785 3.8069143 -3.1130261 12.966265 14.017689 6.047456 3.9338121 -0.95955724 5.135284 2.4244385 12.906481 -6.5596433 8.406877 12.938001 -0.7183978 -3.7691882 -8.968493 -8.44095 8.819454 -16.24617 -10.54675 -6.388386 3.704587 0.9807511 -1.5097579 0.41804296 13.505674 -8.100013 -4.6294565 -0.21155775 2.1859848 16.268896 -3.980787 -3.6252213 -5.8106956 5.660316 1.5360621 -1.9738297 -4.4189534 11.483904 -4.0929036 0.556509 -8.902822 -4.4259906 -2.7147708 15.019767 8.536848 4.3546257 1.2320079 -3.560446 8.468797 4.042521 -19.92001 -3.6855912 -0.74049634 -3.625673 -9.2707815 -4.6457367 -1.8007702 5.140298 -3.6936126 9.848603 3.3786235 8.556048 -7.4831643 0.708056 6.13828 12.53694 -1.5033736 23.430239 4.3211946 -3.2049062 -13.332729 -1.8003919 1.8375702 1.1313854 -6.47003 -6.9814754 1.6275423 12.462484 -11.315697 -0.4118812 -5.8241224 9.002023 -5.9489408 15.606351 -6.1032596 15.737875 -7.823615 0.37481546 -18.003656 -3.9977481 7.5012403 7.793488 6.955578	(R)-methylmalonyl-CoA is the (R)-enantiomer of methylmalonyl-CoA. It has a role as a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a (R)-methylmalonyl-CoA(5-).
11512578	0.4990058 8.034055 -5.361952 -2.3955846 -0.2836493 -4.506657 -12.803008 3.385519 -3.7413733 3.0167015 7.6380596 -6.571212 -1.2414093 11.534365 0.7321266 -0.89535064 12.054602 3.1352503 -13.653141 7.12962 -10.765687 -4.6499557 -3.5976694 -11.755324 -4.1110854 0.13835463 1.1429427 13.611315 -4.0762515 -5.4040675 -0.8549819 -3.13226 7.1202183 14.44857 3.515497 6.741491 6.545291 5.2831693 -5.4761834 -1.0154699 -5.8659077 -1.7242265 6.880705 -8.618025 -4.859305 -6.2034698 9.63489 -7.042527 -0.73388475 3.7398033 8.714443 0.16780525 9.528658 3.9167542 -2.3030362 5.6463437 -2.4427948 -3.8394315 -6.7313623 -2.274928 4.8812675 -1.2658495 -0.29572254 10.390657 -1.6234022 -1.5879748 3.2372847 6.2757964 0.25649768 2.40515 -1.8435135 7.247751 -4.4953704 -1.3731345 0.40180197 -4.5599246 -2.427144 12.295348 14.9586 11.595011 1.1717386 -6.6395526 1.0970619 6.6551538 1.6866642 -7.2247567 3.491401 0.38887456 17.135145 -4.609286 -4.235386 -5.9977202 -0.39289024 3.907731 -4.416075 8.059212 -2.7722683 2.9524353 -7.45089 3.1239104 0.8441436 -7.079257 -8.974069 -3.2666473 6.76999 3.6401045 -0.42913193 -3.6785345 0.19226575 9.9068575 -6.446009 -7.5450416 -6.344917 -5.435667 9.497411 -7.593751 1.7586884 1.7879553 0.9358729 9.651569 3.0344818 -4.4004498 -10.155338 -1.9453528 10.0087595 -12.971763 13.918943 6.0016713 2.4713814 10.249632 8.339618 -4.988261 -16.2924 9.090197 15.030607 4.9331727 0.842815 -0.7116865 7.0266323 9.608924 -4.296087 -2.7967525 3.4461098 6.4381213 11.3126135 -11.6338 -8.712393 10.677167 -11.834679 1.6452947 6.462573 -4.772772 -12.651519 3.7571745 -1.4499458 -2.8913455 9.855969 2.8245382 3.7495265 -9.557122 -3.3596885 -1.551211 -13.608616 -4.7963505 0.5730132 -5.9578247 19.02608 8.772448 -8.849566 -6.0316033 -3.6569996 1.4753506 10.319276 -5.0495844 4.5877175 -8.94617 6.2203627 5.6594696 -9.370486 2.856645 9.526703 -0.014152065 -7.1318746 -1.8810205 9.379876 -1.9413471 -8.481128 6.5745983 0.7451467 1.9515097 15.550551 1.5842279 0.58806777 -4.072303 -4.5230293 -0.28267288 6.0559173 -4.8321986 -0.20162389 2.1154127 3.6489213 -11.25635 4.917537 6.5436635 -0.485962 4.549445 0.92540616 -3.8235657 5.424109 4.518014 0.7319441 9.21552 4.3662877 -0.9383974 11.583676 1.5848229 -4.210758 -2.0126538 -6.2731347 0.6070054 10.600787 -14.73559 -8.801603 -6.4002075 -10.823142 -5.6008086 4.137166 -6.356911 3.5045662 -3.215118 2.7260234 9.553771 4.428093 -2.0956042 -0.20745578 3.4442308 1.6232703 4.5932555 0.8143514 -1.0154765 3.6242847 -8.813697 -7.243511 4.392205 -3.6721249 -4.6952496 9.088058 2.7289157 -9.671947 0.7373954 11.121082 9.9786625 6.861118 -0.8222375 -9.152238 0.91174316 8.0904455 -8.572099 1.4825363 -8.724782 -3.031637 -1.5663459 -9.80403 4.177307 -11.013066 -5.153041 -1.0283262 0.69134545 6.409431 4.8048596 2.8659687 -4.7534313 0.8627179 11.548014 16.819595 -10.330143 -0.6589252 7.338537 -6.8999977 -3.5576851 -18.076056 -7.9449267 -10.309435 8.130299 7.154704 -4.779462 -2.2574565 -2.332829 8.605636 -1.051524 5.2913775 0.7522467 16.226421 -5.004856 3.6725068 -11.399133 4.759584 3.3055692 1.2194686 7.1542273	MI-63 is an azaspiro compound resulting from the formal fusion of position 3 of 6-chloro-oxindole with position 3 of (2R,3SS5S)-3-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[2-(morpholin-4-yl)ethyl]pyrrolidine-2-carboxamide. It is a potent inhibitor of the MDM2-p53 interaction. It has a role as an apoptosis inducer. It is an azaspiro compound, a member of morpholines, a member of oxindoles, a member of pyrrolidines, a member of monochlorobenzenes, a member of monofluorobenzenes and a secondary carboxamide.
5	1.4122174 4.014298 -0.13290451 -0.46770623 1.5478503 -4.60286 0.6359898 3.0816028 0.32717076 2.176422 2.4985516 -2.8163264 -0.43844277 0.18782184 -0.89908355 -0.58378714 1.5710535 0.24585249 -5.4721565 3.5323615 -2.6940842 -4.371018 -3.9017668 -2.227232 -2.5999153 1.501534 0.10723196 3.1017394 -1.7735094 -2.139965 -1.0303618 -0.07177345 1.1314131 2.2994134 2.8882575 2.3222675 -0.018334627 3.8100157 -0.82287896 1.2988536 -2.2329264 1.1088223 -0.8286497 -1.4940035 -4.3265014 0.8826803 1.3265805 -0.37670732 -0.9377592 1.00149 2.3206942 0.060270365 1.2643118 1.9267579 2.509964 -1.0167212 0.47193027 -0.5893431 -1.99331 -2.833761 -0.13644373 -2.0733385 3.5229478 4.0154247 -1.4127115 1.0315443 0.27121323 0.64394283 1.6138029 1.2830564 0.5572847 2.7559454 -3.9871993 1.6083307 0.3492977 0.4707171 -3.2748485 2.2543638 0.6114976 2.304564 -1.4168026 -2.105915 -1.115457 0.9823965 -0.36683092 -0.8832176 2.5866747 1.7553438 4.0839853 -1.2510173 -1.7439601 0.45538247 0.926584 1.0415823 -1.8117764 0.89727676 3.278101 -1.6657577 1.5385472 0.6751678 2.9881904 1.7365983 -2.9274445 -1.8138734 -1.7372563 -1.5974141 0.15809011 -1.2808151 1.7773228 3.6811657 -2.6899076 -1.3795565 -2.2420976 0.5068319 2.690861 -0.9869259 0.14805597 -0.00580965 0.78026617 2.096328 2.7026575 0.5592475 -6.0401273 0.23693132 0.8891397 -3.1416473 4.6565065 3.4747982 -0.46723127 3.2555704 3.2486496 0.6349434 -2.9738617 4.033668 5.1184726 -0.2901678 2.6160727 0.7100257 5.7962317 2.4543612 0.07812365 0.082760826 -0.8771882 2.188735 4.369463 -5.1241426 -1.932776 5.7785664 -3.7602205 1.8857886 3.3744724 1.2734565 -3.105538 -0.68032205 -1.2866657 2.7358902 4.908722 4.0256133 4.384789 -1.7727476 -3.5436702 0.47705597 -4.3937206 -1.6283838 0.86128944 -2.5767376 5.7196474 1.2284482 -2.9021692 0.16873518 1.6859425 2.8878834 3.2356977 -0.8196097 -0.583024 -1.4400477 5.724223 2.3575342 -0.45612073 -1.8106091 0.5109401 -0.26981878 -2.3142219 -0.8024125 3.801806 1.5721937 1.007077 -0.7801737 0.14468443 0.252416 3.3286748 3.3549447 1.824077 -1.883392 -1.3850737 1.8677946 1.9451892 0.7732917 -2.0062714 -1.3359823 -4.275598 -2.1891613 3.3421793 2.1486163 1.9198663 0.86781746 -0.14343154 1.706491 1.5659243 3.572487 0.5107412 -0.017634587 -0.21441011 -1.1997994 0.35924616 0.82803565 -2.1136575 0.59363484 3.4594986 0.09147083 -1.969274 0.8863754 -1.3406755 2.2986827 -3.1889029 -1.4961066 -1.879012 0.69261956 -1.6543465 -0.0821609 0.5367218 2.0050228 -2.5929859 -0.2527396 -0.835636 0.5698962 3.3744414 -1.2617342 -1.6372188 -1.043054 0.60004944 1.0872825 -0.2617538 0.12722273 2.5955968 -1.5756618 -1.1296812 -0.2984165 0.9388801 0.06929786 2.1641943 0.55202353 -0.72550255 -0.31402335 -0.43403757 0.50151086 0.3084147 -3.775607 -0.023580506 -0.15242374 -0.13611816 -2.2784357 0.24907549 -0.45595282 2.9027364 -1.1337157 2.275705 -0.94178444 0.46797258 -2.4122632 -0.8367928 2.299495 2.656027 -2.3321636 3.7681134 3.0556757 -1.7851827 -4.397178 -0.49287388 0.8820198 0.90029764 -2.1435242 -1.9517463 -0.80371606 1.3353685 -2.9251342 1.8664553 -0.24787462 1.3977304 -1.5330752 2.8241355 -2.4674225 1.8667139 -1.2217351 0.44475472 -2.4847264 -1.1311063 1.7235748 1.9828707 3.2091708	3-amino-2-oxopropyl phosphate is a oxoalkyl phosphate having 3-amino-2-oxopropyl as the oxoalkyl group. It is a conjugate acid of a 3-ammonio-2-oxopropyl phosphate(1-).
16066476	0.96020037 3.156596 0.62281024 -3.6758084 -1.7229124 -8.24851 -1.5578405 1.5958838 1.1297851 3.1182706 3.3453338 -4.62888 -1.8408918 3.9121277 1.2704319 0.215339 3.3253522 -1.3560216 -13.2550335 5.008851 -4.7398815 -7.806345 -3.1517723 -6.547438 -5.4922175 2.6385262 1.422146 9.613894 -1.3364401 -4.4258533 1.3049481 -2.2345088 -0.16859151 5.857912 11.340513 3.0751777 -2.3179662 6.6910205 -1.8018248 1.808228 -4.125796 -0.8434844 -0.44810373 -1.4313759 -3.9864347 -0.28865746 0.015029982 1.3732104 0.15009609 7.8286242 4.946755 -1.1641556 4.574172 0.9396169 5.411701 -1.2299517 -0.74402225 4.4626904 -0.78357893 -1.8634737 0.41398564 -4.936844 1.0782702 8.303525 -2.0595691 -0.15168597 2.575139 2.8049068 2.6022608 -5.771585 1.0297766 3.1329749 -7.553168 2.8054006 -1.052198 -2.0482686 -8.050279 7.4231105 2.3668675 4.3431826 -7.4312153 -2.2875066 -1.0912011 4.8462667 2.87988 -3.787285 0.7930557 0.312487 7.6827064 -3.6648707 -0.7948935 0.3625183 2.5948222 0.86607534 -1.9044356 -0.5284112 1.2834074 -0.30153883 0.71467555 -0.40049952 4.864676 -0.78390765 -5.5241013 -1.9277829 1.6045272 3.7120848 -2.7861612 -0.8334228 0.105271965 4.780065 -4.7133293 0.40701538 -2.7170918 -1.8684062 5.3664103 -4.159315 -2.474904 5.1061344 5.433865 5.7183027 6.4917555 1.3744776 -2.8645597 -1.3861165 3.2105725 -12.677277 9.204148 7.231369 -7.4949102 3.8024628 3.3431363 -1.6538352 -8.697571 6.5923758 9.244841 0.28128108 2.634771 0.46691328 9.973087 6.1567545 -3.9239988 0.22317113 -0.19426118 3.1350265 9.055267 -8.403497 -5.3565226 9.0995455 -7.082278 0.47191346 2.0193276 0.9104209 -7.023943 2.610552 -0.24509871 1.9771487 7.015205 6.208087 10.475103 -4.1293826 -10.471383 1.5385956 -3.472623 -3.0302126 1.6913556 -1.1195391 10.55587 8.036154 -5.4133825 0.96541023 2.9022062 7.797563 1.1207166 1.1509739 -2.083048 -0.94812965 8.8969755 5.859065 -4.922125 -3.9406688 -0.9791639 -0.20592725 -6.234949 0.99649704 3.623376 0.8133089 -1.7688661 -2.688804 1.7004175 2.865823 4.35238 6.995729 1.4058652 -0.7723282 1.4411016 3.4763641 3.3029306 1.7675477 3.39441 2.393009 -0.9337485 1.691869 3.5946643 5.7509723 2.289826 -1.904567 0.42948663 -1.9301621 0.8749089 1.436169 0.31621075 -0.90116715 -2.3217833 -4.395411 -0.34107772 2.1261604 -0.5031935 -2.1298106 2.9782555 -2.6154425 -1.6406622 2.3842542 -3.2770052 4.778126 -7.048117 -0.79596126 -6.4236727 2.1381598 -0.50320554 3.5512996 2.260441 1.9899266 -0.7019978 -0.8848914 -0.41508102 -0.6177009 7.0132174 -0.8939649 -6.4993305 -4.0116606 -3.2447925 -0.38849938 -0.3217615 -0.17995425 3.5786095 2.1610692 -0.5392935 -1.7169335 -3.209241 -0.06278554 4.9650307 1.2294712 -2.5155208 2.9691684 2.3982368 0.94524646 4.4469914 -6.1425724 -2.960652 0.9275894 -2.605722 -2.7987373 -1.4681633 -1.0378692 1.473999 0.5562807 4.9734626 -1.2399262 5.086629 -1.5714712 -1.4846663 -1.9113464 0.84982806 0.5161191 5.2240987 7.172096 -0.83421725 -2.8069649 1.9493799 -0.3686417 -3.5974808 0.1433972 0.74634266 0.97789073 3.4559295 -1.859531 -2.868155 -3.0590427 6.0648413 3.1108282 2.736779 -2.8286927 7.941561 -3.2269022 -0.07276717 -8.612858 0.060118034 -1.0086881 2.7565255 3.3381336	Ascr#3 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,8R)-8-hydroxynon-2-enoic acid with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause, and also synergises with ascr#2, ascr#4, and ascr#8 in male attraction. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,8R)-8-hydroxynon-2-enoic acid. It is a conjugate acid of an ascr#3(1-).
124202390	0.7465706 7.3997526 -5.1868005 -3.0166562 -0.11122815 -3.9987247 -12.021046 2.5718381 -1.32194 1.8172247 5.7134485 -8.675154 -1.6696228 11.735791 -0.762501 -2.434025 7.247325 3.4922664 -9.542979 4.4445543 -2.0780954 3.171003 -6.0925055 -6.3785224 -1.4844911 -2.107037 -1.1527017 8.597733 -3.6263843 -4.745509 1.5725383 0.75255024 1.7434189 6.5870175 3.0758579 1.1667101 3.0601728 1.1716841 0.57718134 -5.588813 -1.5985206 -0.19537516 1.4015048 -2.8712125 -3.214548 -0.94825023 6.786966 -5.896788 1.3398588 -1.6138256 6.1392946 -0.14426163 1.585646 1.6838794 -6.4134264 0.07533155 -3.0746217 -3.8051116 -5.509583 -4.254899 1.7905343 -0.73948586 -2.526754 3.6997967 -2.125965 1.0715969 -0.5673665 2.9129653 -2.97756 6.432909 1.6450517 0.17821354 -2.5448575 -2.6516917 -3.3056896 -0.83789045 -1.3627561 8.606811 10.65888 9.634475 -0.6186157 -5.447105 0.20990457 7.4450874 -0.7775925 -3.458374 2.1550758 -0.774805 10.545537 -6.3318524 -3.8515623 -7.485137 -2.1905792 -0.70944816 -3.2785099 5.3401847 -2.0954018 -1.3294474 -5.093556 4.6008224 -0.028862119 -5.536049 -6.443771 0.35042748 2.6841145 1.9253955 2.5356665 -0.86116886 -2.6966121 4.4632215 -1.553418 -2.6019902 -2.3677819 -4.1049395 11.677552 -4.0164065 -0.4235829 2.2223966 4.730523 6.3951044 2.277736 -5.1560354 -5.6861362 2.3243961 6.973027 -4.748845 10.477281 5.9025774 1.0696367 4.7503247 3.176836 -1.3588966 -11.46354 4.7642984 10.897249 2.251959 1.3279145 -1.2312192 2.4714491 6.3940825 -1.6431296 -1.4427061 3.7968829 3.5280552 7.1386213 -1.4830198 -8.217867 7.7235775 -7.0523353 0.42402482 7.6093564 -4.3602276 -8.027665 0.7686564 -3.0646658 -1.1700048 2.0068142 3.2359827 0.17923923 -4.1103325 0.29038793 -2.4646194 -10.3137865 -1.7286011 1.825405 -8.343596 12.489369 4.4582267 -1.0532247 -4.95543 -3.40527 -3.4559786 9.228925 -4.5938087 3.6602914 -1.8705071 2.2987478 0.14028579 -3.9944556 4.0014567 5.0465875 -0.57618725 -0.95601225 -3.5601974 4.707208 -2.086561 -3.9190624 5.7358603 -0.5076862 1.277904 10.390388 -3.3563025 0.19704458 -1.9196024 -5.750862 -1.1215166 -1.2606325 -3.2657158 2.0129447 0.76132935 7.728337 -6.2523527 -0.34486458 -0.5799066 2.258528 5.1493354 2.2261035 -5.886389 5.4486575 1.9900777 1.1232142 7.9618 2.7840617 7.5600953 6.075979 2.7531347 2.4882598 2.7411647 -4.7153783 0.3095402 6.192257 -13.704291 -5.101338 -6.8305345 -6.375703 -0.8689761 3.708093 -8.585631 2.077261 -2.156045 -0.90103924 6.340207 2.418423 -1.5252571 -0.17116809 2.1453466 -1.8978767 1.3527203 2.8152997 -1.0384885 1.2831149 -11.648335 -8.2194805 0.31267637 -3.5656796 -2.7227137 4.9616957 1.4538769 -5.069202 1.5598685 7.1099477 6.7187834 10.0914755 -0.08843421 -4.8563275 1.7402674 4.189796 -5.908161 1.6836225 -9.259854 -1.3014412 -2.7892678 -7.533413 4.2381926 -5.079312 -1.6453753 -0.9191884 2.295261 1.9497639 4.2600155 2.2458599 -1.0070199 0.18463969 9.697049 12.905733 -4.978056 1.7377921 2.8734045 -5.5755143 -2.8831296 -9.222897 -5.3052006 -6.9129276 5.3008933 3.4370413 -3.0173028 0.46859774 -1.3263671 1.6323572 -1.8813987 0.79152465 -0.79296285 10.378384 -5.159319 1.8904054 -7.8064866 1.0959332 3.1258433 -0.35899258 3.6242385	3-amino-7-(4-methylpiperazin-1-yl)-9-oxo-9H-imidazo[1,2-a]indole-2-carbonitrile is an imidazoindole that is 9H-imidazo[1,2-a]indole which is substituted at positions 2, 3, 7, and 9 by cyano, amino, 4-methylpiperazin-1-yl, and oxo groups, respectively. It is an imidazoindole, a nitrile, a primary amino compound, a N-arylpiperazine and a N-methylpiperazine.
126456505	0.13412255 2.7218246 1.3851162 -2.424335 -2.7618992 -4.9327607 -0.120429955 1.4470265 -0.75868 1.6708245 1.7128373 -2.2519395 -0.15928316 -1.9945399 -1.3090045 -1.2680101 -0.22026247 -0.45153576 -4.2025557 2.042885 -2.9144535 -3.9587893 -1.5301639 -3.081115 -1.6956016 0.74210775 2.2846134 1.901337 -1.4558922 -2.5287113 -0.9438176 -3.138767 -0.24277915 1.5987375 1.9751493 2.176443 -0.6606407 2.1501317 -0.01088281 4.112764 -1.6315265 -0.12932667 -0.0029082969 -0.43908098 -1.8798535 1.0053862 -0.08195654 1.1864421 -2.0297549 2.1038213 3.408194 0.7908249 1.4011286 1.8219945 2.2737043 0.41564244 1.1072994 0.2745588 -0.5198843 -0.662492 0.17293325 -1.6977651 1.5346473 1.4814218 -1.7391565 1.4952854 2.6533682 0.38610008 0.58163244 0.21298511 1.3183368 2.8426476 -2.632155 -0.6029342 -2.057685 -1.4219286 -2.4327967 -0.033415735 0.3907868 1.5042999 -2.546414 -2.8450027 -0.611853 0.62225753 1.9604089 -1.7403041 0.4930106 2.4902773 2.1821196 0.7661441 0.14379805 -0.3438701 -0.7759122 1.9596577 -0.41676086 1.7857825 1.1175853 -0.36292768 -2.1916933 -0.41111204 2.2561474 -0.28239924 -2.3197532 -2.8293076 -0.6712457 -1.4657946 -2.285562 0.9798809 0.26051772 1.2635896 -0.83504605 -1.5993824 -1.7340375 0.32183343 2.1201699 -0.4968434 0.060717285 1.3518811 1.3165272 1.6574609 1.5443033 -0.25793844 -2.673886 -1.2463413 0.075035244 -1.6610532 3.0051384 3.8100247 -0.36801097 0.5821726 2.4731102 0.73004186 -3.2140052 2.23845 3.2262485 0.70254064 -0.10161563 -0.5473023 5.6852446 0.3511249 -1.128121 -0.35772097 -0.2884493 3.0529723 4.7736616 -4.7413416 -0.36451325 2.322785 -0.15399832 0.9548827 0.53875816 0.4459936 -3.2476063 -0.39759994 1.2933838 0.88223445 4.0590725 1.8305517 2.7205975 -0.41093335 -3.9925196 0.8273692 -0.6060861 -1.9681444 0.77906084 -2.2961166 4.6147237 0.99439454 -2.5080452 1.1384053 -0.10613929 3.002651 1.4763373 -0.3683127 -0.5408346 -0.40378475 4.233008 4.3941965 -1.193361 -3.9644084 1.1955023 -1.0312086 -3.4478178 1.3599782 0.92284894 -0.5273589 -1.571604 0.9581504 1.5315808 1.4771297 2.9066098 3.6580696 0.9072535 -0.4951196 -1.4897074 1.1872088 2.3267643 1.2828373 -0.08839878 -0.9635206 -2.1099393 -0.38450128 1.6184311 2.6663997 0.35283667 -0.9813 0.7989861 0.7994442 1.9629928 2.2218745 1.4550536 -0.33905983 -0.07045178 -0.058916777 1.2916843 0.46694487 -3.0816226 -1.0675936 2.569988 -0.32233092 0.090558596 1.7515345 -1.4554478 2.5821483 -3.9741938 -0.18635026 -0.49932736 2.0690422 -1.951514 1.439523 0.9594907 1.7971383 -1.6516927 -0.5260464 1.3321934 -0.8838302 1.6510398 -0.67010736 -2.133152 -0.74433887 1.0848066 -0.14492106 -0.022830866 -0.89758295 2.752595 -1.23898 -1.0616008 0.66417027 -1.4501541 0.73700464 2.7944043 1.4974442 -0.874455 1.3234583 -0.4367152 -0.89425206 1.6956455 -2.1454146 0.65557843 0.11285299 0.39453807 -2.901701 0.44065621 -1.1607287 -0.26967192 0.71279085 1.0474919 0.6438762 2.44039 -2.413538 0.13092598 0.8357631 0.38324618 1.7145727 2.8345757 1.5259565 -0.078310415 -1.5903406 -0.9115991 0.005299151 -1.567906 0.684098 -0.40455604 -0.5404202 2.627452 -1.0897975 -0.058376867 0.6225007 1.7961905 0.56655 3.93863 -0.68075836 2.6728063 -2.4584138 -0.31409654 -3.3076625 -0.6161755 -0.37785572 3.359545 1.2068363	(R)-3,4-dihydroxy-2-oxobutanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of (R)-3,4-dihydroxy-2-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-3,4-dihydroxy-2-oxobutanoic acid. It is an enantiomer of a (S)-3,4-dihydroxy-2-oxobutanoate.
92113	6.644404 5.2452016 -2.6672306 -4.6661463 -6.172102 -7.216977 -7.020494 -0.7250674 0.46992886 11.271026 6.236638 -8.407852 -0.7386974 12.291191 2.3130538 1.1377064 9.350998 -4.772924 -8.510185 6.6949778 -10.482923 -9.307948 -11.523218 -3.3956335 -11.319729 2.8910184 1.8166387 18.937437 -1.421032 -6.7463417 1.5758567 1.9047301 -3.5730724 6.619675 13.205485 0.0063515455 -2.886688 4.349053 -7.929073 1.887612 -4.6498547 0.6791643 12.575608 -0.13868818 -2.1627893 -5.325104 4.2032967 -2.3742728 -2.347454 6.9598618 7.3571625 -4.6438975 6.903558 -1.381517 3.8691256 6.387681 2.799879 7.489622 -0.39622766 -0.4007908 6.320702 -10.236473 -3.390026 13.213994 -4.015312 -1.5987968 3.3524184 4.6774564 3.4387467 -4.030782 -4.885097 5.3667173 -7.5122585 -1.8391962 3.886628 -6.862461 -4.33636 9.8266325 4.29909 5.4558473 -4.5616927 -0.47886667 -1.2175287 9.264339 4.087471 -8.683908 5.647216 -4.4504194 15.421129 -5.663531 3.3091016 -1.3083351 -2.8894804 3.2251616 -3.057632 6.562141 -1.8509406 1.4204376 -4.8838916 -0.39702302 1.3444015 -9.912429 -9.782015 0.5271588 4.6882415 4.059963 -10.091311 -7.413856 -5.9238734 8.547516 -9.424042 0.84163 2.6648874 0.84360766 5.0793605 -6.3123946 -0.66087556 -0.44446513 6.5798264 9.197643 4.578774 3.9455984 -2.960328 -1.7048914 6.929311 -12.285204 10.705285 5.9995914 -5.929523 7.858097 6.6930547 0.7114687 -11.346515 1.6373847 7.94088 1.5383732 4.801202 5.1665983 10.923888 6.6033373 -8.791336 1.3296173 0.47015795 6.50115 0.86854607 -9.085529 -5.782275 4.925478 -6.9646196 1.5820621 -5.5021667 -4.199023 -8.122169 4.6779723 6.90079 -4.2970595 5.10959 6.799577 7.145072 -3.8307865 -7.3546705 3.0600915 -6.1336427 -7.2191734 -13.1384735 -2.2402513 7.259416 2.1527774 -4.5329256 -2.1691213 -2.4565952 5.128112 -0.120418966 3.0357552 -3.3225973 -4.7232904 1.2707559 10.894905 -4.26811 -0.3880027 -0.95383835 7.9453454 -6.7902336 -0.7299073 8.024548 0.8069737 -3.2770863 0.3309895 3.8712044 6.145048 8.101926 9.593968 5.7185826 -8.107616 1.9996909 1.2658925 8.443555 1.6136801 3.840241 4.4482784 3.709131 -0.32882679 8.713675 8.991083 3.8907042 5.1857953 3.8795476 -1.2831147 2.7422738 5.937753 0.045249198 -2.794195 -7.3277364 -7.0662875 1.1496136 3.750534 1.0970911 -4.6341987 0.39003885 0.4842139 5.146457 -5.1146703 -4.631001 1.4761643 -2.047614 -6.7939954 -5.179665 2.664277 -2.237691 8.677361 -0.29837158 -0.89555466 5.1442738 -3.549499 5.3940864 3.382147 5.181726 0.53203374 0.32892913 -9.758773 -6.854645 -0.010213703 -2.0256772 1.007704 -5.2035947 0.6787739 -2.126469 4.696155 -2.70431 -6.019399 3.9358726 2.1825092 -2.5395424 3.6868863 0.39970446 8.078763 7.106495 -4.274395 1.1523852 4.0864477 -6.4678674 2.4080412 -5.7084985 -0.66197956 -5.6366835 -2.2096786 3.1477168 -3.0445387 5.698494 -1.8255346 -3.8512201 -2.9613948 -5.0077276 7.386464 8.3083725 -3.1465204 -0.57620895 -0.8821293 -1.3608315 -8.531082 -12.038435 -2.2577848 -0.22711909 1.9726462 2.1770697 -8.548596 -13.562336 -2.4107108 11.046457 4.871876 4.1744137 0.35172853 13.448701 -1.4425089 -5.659509 -13.456041 0.928938 -2.6971786 1.6409149 5.683863	24-methylenecholesterol is a 3beta-sterol having the structure of cholesterol with a methylene group at C-24. It has a role as a mouse metabolite. It is a 3beta-sterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
91703267	1.5897664 3.4932978 0.53289205 -3.2915702 -2.8256047 -3.217581 -4.231385 2.492303 -2.8583162 4.19987 4.376724 -1.7422253 2.6227877 2.401543 0.5010272 -2.6072955 4.8274574 1.1886444 -6.3222528 2.0714302 -2.8229308 -0.743 0.44899476 -6.3797674 -3.1283915 -2.839984 0.3978411 7.1286864 -3.6333625 -3.8454423 -1.2078185 -1.5630137 -0.028578043 3.9540653 1.8486928 3.2528863 3.14962 3.7595391 0.12536989 2.0823886 -2.6132374 2.6550257 1.9113252 -4.320457 -3.424656 -2.713285 4.4519887 -1.9221796 -1.3488435 3.0405843 6.38364 0.55940956 2.2047396 1.9508425 0.5402564 0.6036945 -0.0991654 -4.1056976 -2.2848797 -0.33316284 -0.035291158 -3.0189016 -0.11432387 6.315262 0.32562456 2.6328027 0.56471163 -1.589452 2.262123 3.2594695 -1.1894659 3.155342 -4.443366 3.2552912 -1.1829789 0.17309959 -4.6085134 3.9679286 2.279482 3.8710902 -1.225333 -0.43835217 1.4816315 2.3023524 -0.43072045 -2.0723705 2.0928972 0.49931708 7.9826846 -1.6461112 -0.99960124 -2.1905303 0.9807474 3.040777 -0.14328684 1.2258427 2.5909743 0.1450313 -0.71576846 1.1267084 0.65609187 -0.54791415 -1.143868 -2.0757551 -2.290932 0.6128252 -0.03409934 -2.9197228 0.56086046 5.064634 -1.862445 -3.6624293 -6.996778 -2.307867 1.3140904 -0.552518 1.69052 2.1120744 0.6843989 3.1041803 0.74963504 -0.8548338 -2.3623993 -2.0767138 2.9719493 -7.3522444 4.7782307 5.234181 2.4467685 4.3629413 5.9666924 -1.848796 -5.8542824 3.9913998 4.043707 3.122191 -1.2941179 1.0532575 4.7305727 2.703645 -4.378052 0.2722481 -1.503143 2.237387 8.699972 -9.753942 -2.2961128 3.5544498 -4.8012695 3.3564858 4.555368 -3.9561498 -6.976528 2.695055 -1.7150474 1.9603201 1.6893251 3.2357185 5.1028647 -4.578074 -4.7412596 0.5280585 -3.9560585 -3.1730063 1.2024221 -1.3074077 9.322101 5.8126545 -5.3083844 -0.031000122 3.1293705 3.3656623 3.0067124 1.7815714 1.8429303 -3.997893 7.3157196 3.9126287 -6.1385803 -2.6225863 6.128134 -0.39310634 -4.5468273 0.3539101 2.5080428 1.0371112 -4.87204 3.2211473 -1.5982633 1.1104826 4.2262864 1.9683467 0.8549672 -2.6746101 0.74281335 -0.5772999 2.7861 0.42790413 1.0773505 1.4915957 -3.318451 -4.6325216 1.0261551 3.5383725 -1.7337685 -0.2703137 0.51143575 -0.42682123 3.323693 3.667338 -0.090063706 2.0510302 1.7399262 -0.9488417 2.8497987 2.959291 -4.353027 1.2597454 3.7962282 1.5051029 1.9055756 -2.4708846 -4.740703 0.33274245 -9.383525 0.38897938 2.0040789 1.0106678 -0.3734957 -1.1554799 3.759999 6.71898 0.24246639 -2.7448564 -0.44588348 2.4539683 1.8179524 -0.12415922 -0.4687045 -1.2726232 1.4077419 -0.014284553 0.59013504 -1.0178419 -0.59515256 -2.0489616 2.8075264 -0.090369835 -4.18122 0.96642065 2.0303063 5.140773 3.5832725 -1.9751316 -2.865798 -0.48435485 1.851888 -3.5565522 0.585493 -2.5664024 -0.33924037 -0.039376073 -4.5964847 -2.761904 -0.98913765 -1.4813297 -1.3026922 0.16317178 1.6634659 1.3296869 0.29789832 -2.2975018 3.4310977 4.965869 6.8014474 -2.6482122 -1.896296 1.488904 0.0026885718 -0.5319047 -5.9403143 -4.0471773 -6.0672374 2.740441 3.8590682 -0.047344565 3.65038 -2.6619978 3.577481 1.5308847 4.9907103 2.0083625 6.414762 -2.8313408 2.734375 -5.423851 0.596683 2.25499 0.4001606 3.5473578	Ethyl 2-phenylethyl dimethylmalonate is a dieter obtained by the formal condensation of the two carboxy groups of dimethylmalonic acid with ethanol and 2-phenylethanol respectively. It has a role as a metabolite. It is a diester and a member of dicarboxylic acids and O-substituted derivatives. It derives from an ethanol and a 2-phenylethanol.
17754054	-0.5670119 2.3907108 -1.0697322 -3.5795202 0.3929568 -4.143065 0.08423373 3.2325096 -2.228055 1.2296143 1.9477732 -4.8433337 0.6703302 -2.3119574 -1.0372008 -2.388499 -0.6954959 -0.14747703 -5.693475 2.6647584 -3.8165379 -4.129066 -1.8829343 -5.9862113 -1.3217312 2.6098673 1.6946745 1.595282 -2.7409208 -4.223438 -0.28362072 -1.5622046 1.4033879 4.425197 2.0926507 3.773611 -1.6176068 4.814149 0.37919438 5.279472 -2.805687 -0.84044045 -0.7420131 -0.54570776 -5.041191 0.7713132 -0.61591935 1.2926074 -1.9350479 3.181193 2.7799044 1.6244655 0.5969707 2.6238775 2.8535423 -0.8159733 1.640031 0.69076556 0.5546642 -2.1121879 -0.4739347 -3.3030283 3.1655922 4.2981133 -1.9185023 1.952177 2.0518506 1.0051224 -0.20115447 1.0415634 1.4019212 2.037889 -3.3109512 0.96734065 -1.9033719 -0.75905216 -1.7148353 0.82499695 0.36565346 2.7105668 -4.436382 -2.8097692 -1.082115 2.9766123 2.4008093 -2.3159516 -0.8190256 2.5675669 3.5740755 -0.62349534 -0.57200307 1.1996689 0.42983764 2.783194 -0.02083094 0.18211491 0.71872056 -1.8038905 -1.199852 1.6705749 2.3231313 1.7587087 -2.4812527 -1.6488545 -1.6184626 -0.24980222 -1.2037777 0.7727133 -0.21089967 2.9092934 -2.1831422 -0.6058293 -3.359267 -0.152693 0.73266745 -1.5688709 0.9923945 2.4006658 1.3665421 4.326398 2.0638444 0.62751627 -3.8305604 -0.7639026 0.56970906 -3.234569 4.2560196 4.3799415 -1.319835 1.1659052 4.884144 -0.11909611 -2.77039 2.462053 4.071211 -0.54152477 -0.53689694 0.46912873 7.956813 -0.27250925 -1.192488 -0.11563785 0.8703448 3.3564093 5.810459 -6.4648666 -2.81577 4.151169 -3.1370223 1.3820279 1.8975117 -0.8834153 -2.550155 1.9361906 -0.71223795 1.3564436 5.5780654 3.3286788 4.226252 -0.953707 -4.6811123 0.13167879 -1.8692888 -3.0607219 1.8681955 -3.2643044 6.040811 3.2789764 -2.6945083 0.81932056 -0.25172317 2.539018 1.2195077 0.112587824 -0.16134243 -1.0533775 7.3737574 3.9991577 -5.420463 -6.043345 2.9962418 -1.9742157 -3.9903667 1.1070526 4.0312395 3.168391 -1.5276579 -0.6587638 2.528422 2.4821844 3.6206481 4.4198074 0.89806044 -1.9468714 -1.8606229 1.3033446 1.7120655 2.1654658 1.5564493 -1.4371532 -4.3531704 -1.3907855 1.3550828 2.7034588 -0.81006855 -2.069087 2.3331082 0.6543101 2.1175206 2.1708925 0.20336062 0.94932353 0.6526167 -1.8852819 2.5182238 0.6227834 -4.102734 -0.5711555 3.9170935 -0.2998498 -1.0725374 3.1798596 -3.3770294 2.9824207 -6.7133713 0.25848544 -2.869508 2.0556042 -3.117086 2.8332276 -0.54968023 2.5313363 -4.0288754 -2.4202828 0.7095684 0.9875247 3.254782 -0.0061884187 -1.203889 -0.27941683 0.97627354 -0.008397285 -0.020707428 0.009082354 0.9800472 -1.9722522 0.11648695 -1.8428342 -2.5924914 1.3104064 4.855038 1.141572 -0.8800459 1.8332988 -1.882634 -0.119451515 3.9652705 -3.7392075 0.14793512 -0.81593275 0.1465975 -4.0653853 -0.5628178 -1.044726 1.267452 0.17655948 3.5283318 0.523915 3.5385919 -2.4213054 -2.208598 0.33194983 2.5536551 2.4312131 3.045147 0.53111905 -1.8998141 -1.3952636 0.11327846 -1.3936698 -3.4358163 -0.690529 0.554084 0.092535935 4.1099076 -0.87478465 0.80591816 0.7367656 2.625909 -0.25474685 6.1172543 -1.9738241 2.8586538 -0.8187332 -0.53512555 -4.5597415 1.5904148 0.18310022 3.4831827 2.4896808	N(6)-carboxy-L-lysine is an L-lysine derivative consisting of L-lysine carrying a carboxy substituent at the N(6)-position. It is a non-proteinogenic L-alpha-amino acid and a L-lysine derivative.
91858552	-10.549096 25.221073 13.485257 -5.2995296 -2.2229 -67.0897 7.190415 -1.472074 37.433556 15.905722 2.3743114 -16.725376 -30.59778 17.184427 15.783552 -8.279093 18.74922 -29.331985 -78.23063 39.545563 -20.515907 -53.872414 -39.448097 -18.652115 -27.247408 7.860525 12.707168 23.067497 4.1567736 -22.650923 9.925371 -11.351829 8.012263 31.408562 54.64477 3.2656698 -18.552055 36.023823 6.4243364 1.5430703 -36.321922 16.418999 -3.0276747 2.1393993 -12.043743 -0.21619755 -3.8055992 26.426476 -7.9679527 69.639534 27.304657 -10.492913 34.34182 9.48402 49.413628 1.6458514 -10.554063 37.350452 -12.73895 -9.802176 18.17511 -26.044836 6.329915 23.406605 -23.208881 -0.60012627 19.77186 12.234625 -1.2096534 -23.279518 2.4669945 16.293102 -38.559967 12.321909 -1.4816247 -21.180075 -56.917343 36.61956 0.12495062 10.11973 -34.671787 -25.861267 -18.510529 11.613818 21.758717 -11.760534 29.663597 10.927882 30.689402 -8.847864 -3.451163 -0.74274313 -1.7415683 15.562854 -7.242574 -10.797325 29.131521 8.150383 -3.7789438 -13.172204 34.79083 -3.7272718 -47.712605 -5.4484987 28.731 11.279446 -9.324278 5.592878 4.7566056 21.04217 -25.444408 18.185593 9.422638 -6.045308 50.268517 -32.366135 -15.675586 20.41933 34.80297 28.490953 28.54797 13.145032 -38.930164 -12.265434 26.33426 -63.34226 54.66784 31.535723 -40.353992 28.15017 0.9459254 18.467878 -48.250237 58.03746 71.98644 11.904119 14.060957 -11.194062 60.239273 45.65671 -27.688307 -2.436609 11.450086 18.499952 74.26413 -33.105644 -25.54578 56.20455 -40.808777 6.4840746 24.354248 16.536163 -35.735584 14.691745 4.666036 17.94927 63.586666 36.755295 67.851364 -15.148278 -63.392372 -0.1375071 -32.177223 -2.7183619 18.305012 -10.312029 93.46974 25.440495 -40.719486 1.4472804 25.805294 37.530415 30.450464 -8.75219 -12.941811 1.2432173 52.089275 49.068127 -13.361443 -10.003359 -34.452465 5.5553327 -34.84936 5.417329 5.275087 -9.085093 7.433859 -23.9927 15.462801 -1.0622689 25.120861 19.31964 10.452648 19.759193 3.963293 25.293564 11.136486 4.604348 9.092301 7.6273956 1.487026 -3.4249594 19.271603 45.84098 18.66459 -4.2500463 -3.4335263 0.4965968 -0.32669133 26.70538 9.588826 -9.082107 -24.260757 -12.039279 -14.020871 28.599354 -10.500917 -1.7593873 19.252554 -17.52706 -5.9172473 1.2835584 -5.556626 35.045155 -19.600353 -30.067999 -32.04373 16.434174 10.558554 21.589546 0.3611771 9.900614 6.2406087 2.680231 -3.980241 3.66579 33.757023 -1.9692814 -49.877243 -24.341404 -7.0680423 -1.5874457 -0.9606382 -10.3687525 28.64327 5.5824337 3.686654 -22.41379 -11.783238 -5.144598 15.434622 11.776119 -20.668713 19.712421 19.289642 25.02737 2.6023955 -47.55195 -19.810232 12.241662 -22.153475 -24.674772 8.658845 -4.8492546 7.138919 -13.728417 23.92729 20.418821 37.282784 -11.88847 5.221342 3.0673585 2.236212 5.2505817 52.493793 47.083168 -8.061178 -22.967524 23.30867 22.184488 -1.3507764 -5.4943247 9.471806 2.5773976 34.675888 -30.46226 -20.211573 -9.772347 41.38997 9.746568 22.938742 -24.7476 61.54316 -8.554328 12.722105 -56.078083 -10.53971 -13.054437 30.819952 15.67903	Beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosiyl residue has been glycosylated at position 4 by a beta-D-galactopyranosyl-(1->3)-2-acetamido-beta-D-galactopyranosyl residue. It is a member of neuraminic acids and an octasaccharide derivative. It derives from a beta-D-GalpNAc-(1->4)-[beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp.
122164877	4.4604387 7.0252423 2.1404443 -6.6835413 -5.1062293 -7.3118086 -3.112982 5.054374 -6.738912 9.435167 7.529453 -6.0390406 3.1978014 2.002493 1.3032705 -4.398329 6.921946 4.114533 -12.610656 3.1023707 -5.892668 -6.2200975 -1.7492533 -12.988163 -7.4892507 6.2035294 6.0206237 14.057939 -5.8554134 -6.3772135 -2.208575 -4.6938505 -1.2905805 6.743233 12.01213 6.978666 1.436445 8.057131 -2.33449 7.472147 0.23877549 -7.309645 1.144191 -0.627958 -9.270525 3.820179 0.07699688 1.709485 -3.9380896 4.072684 7.0530276 4.512172 7.815137 4.5184355 3.333869 -2.0600219 -0.6016 1.7388719 1.3499123 -5.3020573 1.9363749 -11.018048 1.2518744 10.994301 3.2065177 0.091786206 3.449463 -1.299028 4.8330164 -6.5857787 4.6308613 2.3308482 -6.7653303 3.5079126 -3.4445968 3.2507136 -4.197955 7.0570416 3.3960145 2.7166238 -5.716266 0.018607736 3.3011916 7.5655475 1.9387467 -3.2538626 0.8924795 2.6356995 11.076122 -3.7468472 1.9131632 2.0328887 5.690036 -1.9395216 -1.1513032 2.1988943 -0.6227193 0.6247649 -0.15353993 4.437806 5.7376776 2.1962216 -6.212805 -4.1452518 -4.9667997 4.5515485 -4.116024 5.3889 5.2477293 7.5008726 -6.5320582 0.24597272 -11.101143 -5.112763 -0.27612588 -0.37013137 -6.176119 5.7048955 5.6556873 10.236389 10.965896 1.2431604 -0.8943661 0.78901863 3.6074867 -14.58588 8.090405 13.062478 -5.7887187 8.003026 9.964125 -5.5982547 -5.525165 2.1514347 8.374351 -5.4688077 2.2399743 0.84798324 13.798446 0.10320786 -5.7906375 1.4677469 4.0818434 8.198982 10.06966 -16.547102 -4.0603495 8.18482 -7.5781636 0.5452802 -0.3969446 -3.9193375 -10.846407 5.119391 -1.321876 0.7082677 1.8077179 9.664987 13.137754 -1.067056 -9.647406 7.335478 -1.4791212 -6.894316 5.361808 -0.23568857 6.532338 9.284346 -3.5666635 4.886124 0.137944 10.032569 -0.40380228 2.4675484 -1.4647853 0.074735925 12.66725 6.152137 -7.639896 -7.535862 4.6089377 -0.17949784 -8.471817 0.26718736 6.033055 3.7653549 -4.221062 -0.12638825 3.7469697 7.6277595 4.428546 12.6109 0.2420687 -2.9135323 3.3412251 7.983656 5.9030576 2.4657667 4.486728 1.6399907 -1.2793589 0.6131683 3.5568268 1.0273063 2.4856844 -5.2896957 0.5401015 -4.632747 5.0406656 -0.87517154 0.45475245 3.255752 4.4014397 -7.1721797 2.7424762 -2.3309548 -2.982354 -4.4228487 8.04436 -2.7199266 -0.9318608 5.7798457 -3.8111947 4.6747103 -16.854036 0.7663988 -7.0646014 2.802433 -3.1569045 6.4232707 3.0801268 3.1781514 -0.19211997 -3.1967444 3.6678243 -2.6479053 8.436264 -3.1586685 -6.4192123 -7.2938733 -2.4513955 -2.0912774 0.7711956 -5.2398505 4.2564707 5.9521794 -3.9736116 -1.0941805 -5.8826685 7.7617826 8.839204 4.2875137 1.3128988 6.1079984 -0.018219873 -4.915094 8.9915695 -4.476628 -7.3589544 -2.4512658 3.7321038 -4.050066 -1.7294202 -3.400869 3.1860082 3.178012 7.7201805 -3.8574018 8.732311 -2.9357693 -4.179844 -1.7325995 0.5491446 3.0180643 4.485495 10.912096 -2.223271 0.8093058 3.914404 -4.739207 -8.845223 4.2028866 -5.6398787 -0.07229045 8.589005 2.511023 -1.3733133 -3.2105436 8.365285 7.2157226 7.7018304 2.5992308 7.1299024 -3.3445656 0.3784642 -5.789309 2.4356968 4.667339 6.2128196 2.4985926	10,11-dihydro-20,20,20-trihydroxyleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 10,11-dihydro-20,20,20-trihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 10,11-dihydro-20,20,20-trihydroxyleukotriene B4.
70678735	-4.125298 10.615518 3.0582628 -6.471879 -8.914939 -19.857334 0.27796882 -1.7766433 5.0131035 4.916651 5.994248 -5.502877 -6.9844856 0.57255226 1.043203 3.011172 6.623974 -6.688705 -22.421999 12.891436 -7.63822 -23.098446 -12.405808 -6.566236 -5.1222954 3.8801427 7.850403 9.504754 0.6178002 -10.714445 5.0881796 -10.407863 -0.50310254 11.596864 13.474727 7.079835 -6.3425255 10.85188 -1.7948217 3.4336972 -10.903778 8.267108 5.1915326 -1.7479593 -5.6578574 0.20640066 -0.75644547 8.961817 -8.850389 17.370054 11.423285 -1.9284097 8.064826 5.668764 9.871556 4.8960905 1.2375972 17.551971 -2.2232692 -4.2626324 9.950383 -9.638236 6.1777687 14.798225 -10.065077 -1.5549634 12.466505 3.7053812 0.6196351 -5.239116 0.84537476 6.5675197 -15.4350395 -0.3001396 -0.31598407 -3.451471 -12.515551 9.716048 4.1468287 6.0867147 -14.026188 -9.815585 -4.3659077 6.9144835 9.572398 -9.792529 7.441339 3.4894252 14.332662 0.8105016 0.73759747 -2.3861516 -1.0179808 8.613494 -2.922727 9.507484 7.7681375 0.60462075 -7.102255 -5.073798 12.266132 -3.6034334 -15.086901 -7.7487383 7.7231255 -0.7996962 -10.412748 4.6438456 -1.0325534 10.587139 -8.188141 -1.3386234 -1.7128725 -0.94157267 16.147064 -9.438355 -5.7652025 9.330579 9.519085 8.128297 2.5812132 4.8121023 -11.171061 -3.429821 10.476714 -13.6034 13.848826 16.727129 -11.147367 8.935121 0.793618 11.3840685 -22.71583 15.764175 22.746231 -1.9887941 0.37958074 -1.7124927 27.873697 11.286922 -5.4585724 -2.904659 0.049534768 8.853677 18.969404 -18.90501 -8.125487 15.821317 -7.241978 0.09298532 -0.8354879 7.287314 -15.595693 6.3454313 7.855629 3.0963984 20.412712 12.128162 18.177814 -6.7693996 -18.548176 -3.7522895 -10.86047 -2.547821 1.0347787 -4.4926214 25.702423 6.539894 -14.452268 1.689851 5.6704035 10.544243 10.497609 -3.0704236 -6.279948 1.0126989 24.513834 21.639997 -8.020467 -5.787853 -7.078418 -4.1805644 -14.557909 8.708138 4.0726357 2.1561813 -1.2582446 -0.7566016 7.5150967 2.3241355 11.497472 8.682341 6.5147004 -0.80460405 3.6317763 7.6418347 11.695502 3.9173913 4.850923 0.34151983 -1.0001035 3.2936702 6.9611573 12.690803 5.781957 -1.799647 5.3302097 -2.538371 3.139843 6.494087 8.588636 -1.6618025 -4.9726048 -0.9520699 2.4470272 7.077543 -6.9544587 -3.1910937 8.944047 -0.83891463 1.7972611 4.247243 -5.5930576 13.487985 -13.550933 -4.9735394 -7.507895 12.097758 -3.824871 10.311807 1.7891836 3.7294548 -1.9891953 -1.0388597 4.107239 -2.296069 4.9076605 2.206185 -16.288488 -12.807965 1.0317947 1.8636761 -2.7541752 -2.9468446 9.598121 -3.0699766 -2.6773527 -3.2544887 -7.193312 -0.55964625 10.427161 3.8098106 -4.7785187 8.417189 2.3508384 2.7135708 4.8262944 -8.4316845 -2.5606475 3.9731936 -5.357617 -8.868691 2.1819122 0.10285559 1.312752 -2.3372808 8.334212 3.796857 13.228878 -8.620404 3.3315392 2.0124369 -4.526051 3.8769493 14.921023 13.621238 -4.739009 -5.577035 2.8367171 5.3222322 -5.1772604 3.4593983 4.743169 3.18676 11.03257 -8.331051 -8.08584 1.720407 12.133487 2.1899643 13.260559 -14.897136 22.69627 -8.057424 -2.7814984 -23.644964 -4.450718 -5.106835 12.143179 8.478325	Alpha-Neup5Ac-(2->8)-beta-Neup5Ac is alpha-Neu5Ac-(2->8)-Neu5Ac in which the configuration at the anomeric carbon atom of the residue at the reducing end is beta. It has a role as an epitope.
135563779	1.1224295 3.798098 -0.98691887 -1.112548 -1.7398717 -3.9757118 -4.75717 0.19649899 -3.6853242 5.877206 4.362114 -3.409185 0.35304612 3.2782679 1.6554116 -2.254322 2.4286513 1.2482567 -6.4776597 1.8343455 -3.0600216 -5.030594 -1.8035018 -2.798327 -1.4921696 3.5915077 0.8041778 6.1127687 0.03399697 -5.0887375 -1.4738197 -4.806086 -0.99495006 3.4715703 5.8658013 2.3953333 -1.0890763 4.9348702 -0.7173307 2.9541357 -1.3927943 -2.1116266 2.4823685 -2.198191 -2.7999785 -0.5624196 0.36985478 -0.47365236 -1.0649064 3.786676 5.408421 0.44899902 5.436488 2.4728603 2.3405776 -0.11909796 -0.049084663 -1.7216221 -1.3803108 -1.43951 2.1436822 -3.4795973 -2.2371638 3.8408732 0.62019664 -0.91071916 2.548965 2.7635345 2.3952565 -4.73748 1.134476 1.0817753 -3.59723 -1.1483098 0.41973528 -1.1004903 -2.0696146 4.58062 0.9550389 2.005202 -0.36704808 -2.2944834 1.3182844 3.3965545 2.0015152 -0.65409094 0.018121906 -0.1656098 3.460091 -4.4647098 0.71999496 2.3643615 3.2462027 -1.2691559 -2.5305922 1.2480044 -0.7461055 1.1488913 -0.9571858 -2.0262225 0.22650187 -2.4377751 -4.390181 -0.97295666 0.40932018 1.3742065 0.35610205 -2.9629436 0.18076608 3.5934606 -3.1936095 -1.7483481 -5.4895725 -1.6763977 1.9214537 0.83545655 -0.1631961 1.2548817 3.1567652 2.6156034 6.0059667 -1.4158199 -1.777808 -1.6310974 4.965854 -8.718034 6.4715343 5.0526547 -2.567286 4.698482 5.698226 -1.9023675 -3.2601829 1.8539985 5.1250887 1.7597647 3.3569057 1.0800081 5.151314 4.204226 -0.3426826 -1.5176724 -0.198818 3.7452903 5.409132 -3.8888428 -0.885899 3.3574345 -2.8587427 -0.4651498 1.4089577 -1.662474 -7.7635746 -0.6177717 -2.0690193 -0.17700158 3.6322281 2.6136665 5.6082745 -3.0529613 -6.3073215 3.0817115 -2.0642304 -3.551083 3.8401327 -2.1742475 3.3124156 4.4655147 -5.369976 1.202417 0.21729746 4.0138683 1.51286 1.9407196 1.4287941 -0.8538208 3.3818815 2.6150804 -0.48213223 0.35270292 1.6635542 2.5455344 -3.9326108 -1.1086783 3.2182577 -1.9200552 -4.4550347 1.9106603 1.6470187 3.0162082 2.4121242 3.983872 0.7037427 0.77408576 -1.1376655 2.6064894 4.8464885 2.79556 1.5769156 1.3063486 -1.8284329 -2.946387 1.293381 3.4058218 0.9428852 -0.77752763 1.7271426 -3.1107402 0.8206693 -0.022198975 -0.78323483 1.9470084 3.2908692 -4.5530005 2.7342312 -1.0661616 -1.6355295 -3.4249423 0.35351387 -2.7110734 0.04156918 0.10809535 -3.6304643 2.568463 -6.530809 -1.0718956 -1.7908453 -1.1729529 -2.7974882 -0.7567174 3.3456237 1.6382163 0.19443884 -3.5245605 0.49631387 0.6371797 6.3947177 -2.540092 -3.214009 -3.9720678 -1.2007407 -1.0708516 -2.1558115 -0.35618803 -0.019474283 -0.9513825 -0.22358751 1.1060096 -2.920999 0.4487789 6.0017447 2.356375 -3.292445 1.5468391 2.8223426 -0.33429196 6.0154223 -1.4858651 -3.5560987 -3.418769 0.9755022 -2.887001 -2.991548 -0.5277253 -1.6917052 0.483806 2.2081902 -2.9237573 3.3676438 -0.48848525 -2.2678373 -0.30820912 0.97823477 1.7427062 1.5280817 2.8758044 1.3036597 0.6260109 2.0783305 -2.7989342 -4.113969 1.1406512 -0.030553825 1.4799303 4.0184407 0.76274574 -0.7851216 -0.9610349 3.7573216 2.1757975 1.3585355 0.1983846 5.160533 -0.96484137 0.78251374 -3.0187082 3.2034702 -0.5196564 0.4298036 3.163659	4,5-didehydrojasmonate is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of any diastereomer of 4,5-didehydrojasmonic acid; major species at pH 7.3.
10394	-1.0680256 2.11746 -0.83264875 -2.4918478 0.9767756 -4.4055576 -2.3258936 2.5729792 -2.632352 1.4150476 1.7663523 -3.9090912 1.3778969 3.1655405 1.7967007 -1.6712043 1.7178727 0.88881326 -4.499772 1.9728831 -2.4828665 -2.5299592 -0.28520936 -5.0811234 0.8445938 0.3433023 0.40093392 3.7605133 -2.4284139 -2.305302 -1.4846027 -1.2663553 1.7586033 2.174861 -0.22955984 2.7158794 0.9200608 2.2219846 0.10452385 1.6091733 -2.018814 0.848681 1.8740649 -2.2163477 -2.8085842 -0.8910454 3.245524 -0.72442913 -0.8247727 2.8203611 2.8615255 1.449252 1.2274413 2.6662064 -1.1014544 -0.03021421 -1.7649581 -2.6604006 -1.0534272 -0.35720202 -1.1962501 -1.6735628 0.062492877 1.6042669 -0.58724487 0.73961717 -0.17133841 -0.24153745 0.19715457 1.1871531 1.2890904 1.7544659 -0.89987123 1.0742023 -1.2071525 -2.287679 -2.407878 2.9004943 2.520161 2.84477 0.43597272 -2.7982695 0.2341449 0.0554837 -0.078982174 -0.89906996 0.26411375 0.089117914 3.444827 -1.4383537 -0.32594836 -1.6912503 0.27599207 0.7202512 0.6304681 0.09004511 0.23647028 -0.3502996 -3.6405277 -0.19313398 -0.22932237 -1.5887551 -3.5607874 -2.3339443 1.3905703 1.2302835 -0.5614242 -2.058851 1.0061126 0.8606471 -1.8258013 -1.749177 -3.0397382 -1.3104087 2.3416214 -2.249852 3.2182717 0.57077676 0.22633341 3.4994304 0.9293318 0.27729642 -3.2510555 -1.3200846 3.4816415 -3.4076517 1.8436759 4.1551027 -0.058660485 0.5200061 3.0238476 0.54334974 -3.391823 0.0056397915 3.6660933 1.6055763 -1.1023248 -1.1785536 4.3831296 1.769194 -1.5823778 0.18593824 0.19028692 2.705803 5.692218 -5.2685013 -1.369766 1.3828164 -3.887655 1.9648414 4.4462156 -2.7114046 -6.244908 0.7877502 -1.6654093 1.0053061 3.1049097 1.7248844 2.2159674 -3.356237 -3.026187 0.18351544 -1.0095956 -2.3920627 2.956871 -1.7835122 6.1126566 2.1584883 -1.8226665 -1.0742854 0.40775052 0.7994255 3.383452 0.15863872 0.832007 -1.5644251 4.2618155 0.45809838 -4.0402627 -0.8415809 4.5363483 -1.3988726 -4.504296 -0.17381102 3.440972 0.8636592 -3.3907497 0.72291756 -0.62635195 1.5919385 5.000686 0.6503395 -0.0077046547 -1.3915256 -3.0282624 -0.005785495 2.4385023 1.2362052 0.55268 -1.202801 -1.690614 -4.2443733 0.9757807 2.1460268 -0.5632634 -0.8865838 0.56508535 -0.26640168 3.4542282 1.8438083 -0.29198903 3.3218029 1.1899042 -1.1281083 3.0123405 -0.07439133 -3.1230538 0.10393518 1.4907702 -2.0325992 0.37415552 -2.674622 -4.351408 0.58827037 -4.95747 0.6855034 2.1929944 0.7152295 -1.3661408 -1.2574884 1.1735796 3.6660345 -0.4775473 -1.795635 -1.3540721 0.71787643 0.57664764 0.5739821 -0.064081684 -0.55936277 0.24369459 -1.550076 -1.45722 0.2641955 0.71018946 -2.6634235 1.3310363 -0.21333633 -2.4011116 1.1596956 2.339644 2.7895539 -0.313558 0.23647474 -1.8736306 -0.7261456 3.072008 -2.6146438 -0.9235405 -3.5939622 0.10589138 -2.8668356 -2.5746136 1.3373075 -3.0632496 -0.23918459 0.30212894 -0.44466978 1.1755639 1.0533363 -0.24600422 0.08789043 1.2457066 4.3432255 4.444393 -0.58007175 0.4025219 1.8094252 -0.44586855 -0.29769415 -3.848624 -3.1122458 -1.1935155 1.9425465 2.6871884 -1.6655623 2.3096347 -0.41240278 3.8541913 0.17742355 2.791171 -0.013219729 3.6087558 -1.0502402 0.33221924 -2.887626 1.6099572 -1.1805425 2.2559724 2.7330918	Phloretic acid is a hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position. It has a role as a plant metabolite. It derives from a propionic acid. It is a conjugate acid of a phloretate.
710962	-2.7630458 8.516145 -4.318727 -4.497748 4.3387346 -7.2589846 -12.059521 4.892905 -6.014724 4.8854957 6.8784018 -7.0925403 0.88561547 9.683825 4.454846 -3.688683 1.5534365 1.4344103 -10.3616905 5.2310157 -7.422744 -0.90011996 -0.4088581 -7.084976 -0.875231 -0.86696935 -1.1559324 5.9511704 -1.5398748 -4.57323 -0.9433714 1.1326416 3.868716 4.4495792 -1.1092185 4.970789 5.916184 2.2099183 1.4627621 -2.7624931 -2.321049 4.3267794 2.5039332 -3.6043687 -3.7714467 -4.530823 10.130083 -5.872812 -0.77330554 3.2887836 7.5479097 1.7628134 5.4653897 3.9260626 -3.8839903 -0.9957578 -2.8442578 -5.9306602 -7.3744802 -0.12196761 0.8373721 0.61561644 0.017421514 0.9808303 -1.7986386 1.5116907 -1.8400507 -0.27866477 -2.407028 4.2567277 -0.8056568 2.9782655 -3.3882895 0.45782322 -3.7090504 1.6421933 -4.25512 7.402546 7.7930984 7.5199747 4.3887467 -3.925477 3.2432368 -1.0833871 -4.253903 -0.75792325 1.9997382 -2.717943 9.176712 -2.8702939 -5.203712 -11.66033 -0.56128275 0.12274876 2.21262 1.3733566 -1.2555039 -0.42399114 -8.422438 1.3221045 -5.1141357 -4.9419236 -5.750634 -4.310586 4.2050514 1.9589876 0.3536682 -4.040884 1.0257587 2.8844318 -5.3363347 -5.505762 -5.579968 -5.1669593 8.517897 -7.29522 5.1144056 4.225732 1.7652978 8.094254 3.7813952 -4.2351375 -8.403768 -1.5454723 12.18496 -5.676101 8.85793 6.8518825 0.39441973 1.1820406 7.2708807 1.5264353 -10.027663 1.0662215 9.873001 4.348601 -4.0086355 -8.783213 0.70609033 6.2586746 -1.9182769 -0.5169399 0.4102592 6.698505 10.122533 -8.439345 -2.9035802 1.1658552 -10.684856 2.574885 12.837605 -6.78272 -14.825951 2.6169682 -2.7221248 -2.8625028 4.044923 -0.092869475 0.9365028 -11.38167 1.6461834 -2.1690214 -6.6666045 -3.004739 6.377627 -5.043198 12.267245 2.190012 -1.383836 -3.5085247 -1.732991 -6.98615 10.531681 -2.4166722 6.940634 -6.188329 3.7135205 -3.0706267 -5.582671 1.3206096 10.264194 -0.51802295 -3.763253 -2.3267117 8.097448 0.8915833 -8.883865 3.9749172 -2.9906416 -0.5823048 13.9850025 -4.8218427 -3.4538338 -4.6266074 -5.933317 -4.4083905 1.8211317 -1.3325937 -1.0799999 -2.1857498 5.2258444 -12.27314 1.2514465 2.7005405 -0.82598627 5.1442146 -0.901551 -1.861498 11.492298 3.9885201 -2.3585126 12.877081 5.3748174 7.343079 8.113398 4.405257 -3.270559 4.5855117 -4.936286 -3.997484 4.5834203 -16.539639 -9.9108715 -5.6485143 -8.994775 2.0773036 10.590691 -6.1859508 4.494001 -4.533588 -1.3222063 12.0245075 4.272666 -5.4164724 -3.2037175 2.9854887 -2.87374 2.0257552 4.6709228 -0.4413022 1.5993389 -8.484875 -6.3484287 1.235611 -0.7234564 -2.6926126 7.2841997 1.0589446 -6.196351 2.6003633 2.6881015 6.901436 8.897554 -1.6405188 -6.895385 0.77907825 5.781929 -6.14858 0.81631756 -9.27872 -3.0690277 -1.7528088 -8.441093 8.644714 -9.934356 -1.0472189 -5.1783338 1.230391 0.9399704 6.6999106 3.0492494 0.040899806 3.6759331 9.644252 16.127928 -7.4064245 5.9609356 5.724317 0.48514208 -0.28945443 -6.9283433 -9.629737 -3.6535003 9.84127 3.8043225 -2.8212807 5.707204 -3.3949683 3.3764725 -3.626516 2.1169038 2.635147 7.5055313 -3.3881645 2.8662524 -4.922861 1.8127941 3.1893349 -0.49788928 3.8886337	N-(3-fluorophenyl)-2-(pyridin-4-yl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and (3-fluorophenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, a member of pyridines, a member of monofluorobenzenes and a substituted aniline.
6293	-1.895377 4.274199 -3.395239 -2.389132 -0.15168178 -5.2375326 -3.9652176 2.40236 -1.1744401 0.38898677 4.967713 -5.294606 1.2311715 7.3496895 3.759425 -1.2675049 3.518879 3.1677902 -7.9821296 2.2616527 -2.284412 -3.544861 1.4199064 -4.228743 2.1550632 -1.8227336 -1.0301733 6.4932156 -1.969626 -3.6464767 -1.7503349 0.06977866 2.5647779 2.2251513 0.52251655 4.256833 0.49570215 0.40987873 0.6707316 -1.1448736 -0.27667153 0.8742883 1.022339 -6.2248936 -0.17912692 -2.5916507 6.8448544 -3.4129238 0.48719683 3.108433 5.735127 0.61402744 2.0261285 4.15297 -3.5840878 1.0501702 -5.0249667 -5.135581 -2.8646212 -0.40644112 -2.6336503 0.5032614 -2.3931036 0.21037774 -2.6709392 1.118276 0.5329274 3.1257536 -3.446712 6.299037 2.3287053 0.4046296 -0.043913007 -0.10730937 -1.2296432 -4.1724186 -5.2240114 7.6080713 7.843315 8.579489 0.90868866 -3.7974806 0.8352176 0.75038016 -1.581098 -0.68094265 0.66285515 -4.117138 7.105808 -3.0756977 -0.79902214 -5.697146 -1.5427737 0.8586793 0.70253456 1.979945 1.0220522 -0.024529062 -5.021109 0.3493483 -2.4123652 -5.1470256 -6.588561 -2.180346 6.2316446 0.26908743 -0.8134884 -3.1197603 0.95598257 -1.1650555 -3.2033212 -4.2018456 -2.6020162 -1.2432473 6.028886 -2.5411873 2.1372402 -1.3825096 1.7991667 5.4463053 2.7100077 -0.5795534 -5.7783003 -1.5505886 7.870106 -4.191043 4.5020547 3.7015479 -1.2353088 1.3134888 3.7712207 0.6531466 -6.8142214 -0.52575094 7.915077 4.6272917 -1.7340797 -4.1826386 1.2039592 6.960616 -2.9864767 -1.2172135 -2.5441358 3.9597445 7.6301513 -4.2983904 -2.8827121 0.0604182 -5.5776396 0.8444293 9.331511 -4.522348 -13.052122 3.1417558 -1.5016898 0.16306698 4.5188375 0.2669629 -2.6313612 -6.9194264 -0.12662017 1.1563829 -3.4365873 -1.3057309 5.441676 -3.1602237 9.574818 3.230661 -2.0195801 -5.009379 -1.0816734 -0.66998494 4.9492464 -2.1591482 1.2649751 -2.6224215 3.6868896 -0.69773394 -3.4108236 3.393839 5.3314114 -1.9391369 -6.5943875 -3.2230961 2.1335857 -1.3768275 -6.552156 4.791586 -1.5905056 -0.59835434 3.615888 -0.009271536 1.1915662 -1.4526389 -7.1333113 -2.402148 4.1457596 -2.287844 -1.2758011 -0.36346298 1.1720611 -9.72729 1.8411374 2.9461415 1.1501889 1.7880079 -0.15490794 -3.737819 5.6737266 0.49721783 -0.11451428 8.62703 1.3782965 2.1556427 3.745015 0.13070476 -1.0203675 3.4031856 -0.212715 -3.1412544 1.6397754 -7.436326 -3.339495 -1.5539756 -5.664261 -0.56751275 6.599516 -3.093181 2.2315733 -5.172664 3.5543718 7.674975 3.2392068 -2.003508 -2.7486417 -0.5089324 -2.6337616 -0.20588823 2.0638807 -2.915269 -1.4183861 -7.170941 -5.848564 0.31359887 0.6339081 -4.122923 3.7727735 -0.96538186 -2.4910736 1.0436547 2.4444907 5.3707695 3.208787 -1.3010037 -2.1400354 -0.9762982 3.0360959 -4.508457 1.4899626 -5.174696 -0.15467823 -5.3080006 -6.060327 3.137768 -4.535442 -0.6810388 1.1486511 1.944824 0.48468181 3.5162406 2.8866515 -0.9849313 0.45059752 9.327311 8.096315 -1.6364509 4.209216 3.7275875 1.2437375 -1.9059775 -8.590038 -7.321821 -4.740316 6.5747776 4.7917504 -4.60327 2.5457623 -0.55750597 6.233288 1.2364627 -0.33125842 1.3821256 5.8176546 -1.6384833 1.8177831 -4.4657526 3.9689603 -0.46285462 1.6108428 5.2417927	Alizarin is a dihydroxyanthraquinone that is anthracene-9,10-dione in which the two hydroxy groups are located at positions 1 and 2. It has a role as a chromophore, a dye and a plant metabolite.
70680291	6.0514665 20.94658 4.191566 -10.349924 7.239309 -27.779707 -2.5847738 18.446634 3.6613104 14.083054 16.139532 -19.828625 -1.0198712 6.76915 4.2435455 -9.906602 6.1702576 0.9550265 -37.1267 14.091681 -22.917236 -20.575905 -19.897755 -23.638157 -17.213036 11.058575 5.1177363 23.076097 -10.246395 -16.72089 0.4652635 -3.1851983 2.9708917 19.052807 22.44529 11.323381 0.6707519 26.253927 -1.9359959 7.908147 -13.560141 -3.6099234 -5.4916816 -9.204159 -25.764412 -0.8567392 6.0867167 1.9267063 -2.427913 14.425981 23.780926 1.2860993 14.814612 14.381492 20.752954 -8.757497 3.9090145 -1.8311818 -7.4468746 -14.961516 2.5992765 -18.67689 12.7496395 23.494495 -3.2209086 -0.47662234 6.1430607 2.7519412 6.950391 2.9031782 0.62918204 8.583573 -24.366196 12.172193 -2.12916 2.1222882 -19.807545 12.369895 6.7624683 8.6708355 -12.290598 -10.412727 -1.4963121 13.132291 4.017489 -3.8637474 13.761745 8.18716 23.11353 -13.748333 -4.286677 1.8594422 10.549763 3.8711255 -6.124215 -0.46559054 14.856997 -2.7131574 7.3477077 7.4752073 12.926777 10.962175 -14.675277 -2.711257 -5.7129383 -0.2703076 1.0568016 0.4767472 9.221963 27.13067 -20.1703 -1.9665725 -17.574615 -2.8573785 13.995121 -3.661809 -2.4790268 4.6958733 15.138543 19.689463 22.82651 1.5979725 -29.0241 -0.5442071 12.097425 -29.489752 33.103256 21.218393 -3.613116 23.108955 20.773382 -3.6734571 -20.884375 22.078363 30.106407 -1.534599 9.70092 2.6809354 35.676678 16.017149 -5.837508 -4.911042 3.923221 20.167887 32.835953 -32.048058 -10.217959 31.342596 -28.242516 4.662571 17.722725 -0.48208928 -27.731735 6.4117775 -10.550149 7.1949124 22.764126 26.032955 31.777702 -12.949075 -19.551641 2.4705443 -25.11022 -14.730821 11.595795 -10.774283 33.430687 17.071283 -18.289993 1.0629812 7.8157663 16.862509 12.041009 -5.464522 -0.2718845 -8.084503 31.788252 13.227023 -10.753351 -12.868684 3.8660636 -2.3856463 -9.679494 -0.69527215 20.140505 5.1143265 -4.21906 -2.925851 5.1424227 4.8352027 18.104174 18.702833 2.0518632 -6.4673367 -5.816576 7.6131825 3.7285683 1.4545244 0.46758458 -1.4913254 -12.996149 -10.840849 14.555783 18.512579 3.4280658 -1.8842658 3.7000878 -3.063385 12.122164 13.627169 2.917012 3.0030324 2.2922804 -1.9686298 1.2384251 11.842473 -10.502636 7.327583 17.302824 -3.1472456 -5.672543 -4.761357 -11.620808 10.736085 -26.99173 -8.255589 -8.492171 3.4472704 -3.4253392 2.922208 0.3935513 13.974535 -11.9829235 -8.384339 0.37901592 1.8943757 23.687376 -3.6704013 -6.18756 -4.5259857 4.629093 -0.35554397 0.07914743 -6.2402267 13.994623 -0.7499545 2.2235136 -10.362878 -6.6378245 1.8694348 18.346884 7.6841908 3.8601997 2.1242127 -2.8264673 6.407211 7.843505 -23.928413 -8.8741255 -4.607995 -2.4569838 -13.48803 -4.7602654 -3.9434395 9.560534 -3.089126 9.251951 -0.8475455 12.343413 -9.006856 -3.2735481 3.0582137 13.802672 0.04742837 22.882624 11.418661 -5.575513 -14.877878 2.68296 -0.7764109 -3.0083432 -5.974293 -9.363116 -0.7149047 16.884674 -8.041367 0.57401997 -6.4326997 13.095702 -2.8943655 19.801851 -2.8508112 17.927153 -7.0514507 3.3070807 -22.734535 1.3504764 7.7631006 9.034273 10.982826	3-oxoisooctadecanoyl-CoA is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoisooctadecanoic acid. It is a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3-oxoisooctadecanoyl-CoA(4-).
21721856	-2.9178834 4.972126 -2.972364 -0.5971251 -0.11401087 -8.342239 -6.133704 0.46123612 -0.05829543 1.2487334 5.6864004 -6.737462 -1.5721036 11.248054 5.242888 -0.0036355425 4.7200427 0.13749905 -11.826088 5.7394705 -1.6031103 -5.769458 -2.7420878 -3.0442696 -2.004917 -0.17732017 -1.735443 9.152056 1.250292 -2.7170527 3.1237957 -3.6368456 4.976137 4.257675 2.4295714 3.030836 1.5876946 2.8364973 -0.97787386 -4.084342 -4.0323806 4.0730743 1.0666206 -4.733373 1.9461043 -7.036065 7.157786 -6.039603 0.92562807 5.0549393 6.5366654 -2.6163568 5.8743033 3.0050354 0.77329326 2.214559 -7.1712217 -2.6471536 -5.033038 -1.1084918 0.21122481 -2.2059705 -4.066575 5.0831766 -0.03975121 -1.5608128 2.866125 3.1215625 -0.2281335 1.7666295 0.6311548 -0.19070768 -0.48998737 1.1519332 0.47899693 -2.8998773 -7.9363875 11.868479 7.409727 5.3873205 0.57685447 -3.668373 1.9818485 -0.09436781 -0.3497405 -2.6879246 1.1981189 -6.259257 11.154874 -3.4425273 -1.7678825 -4.935437 -0.36976033 -0.681028 -1.4730026 2.161545 1.2309402 1.9112117 -3.1143394 -1.8930106 0.5267286 -8.220943 -8.218317 -3.3359394 6.51048 3.6885712 0.19479953 -4.905408 3.309671 0.84438115 -2.9845307 -1.9343506 -3.2098074 -1.6073096 9.24442 -4.614738 0.45512736 -0.6265325 3.7444909 5.498636 3.7935455 0.316611 -4.093019 -0.7709282 8.561018 -10.364689 6.6733866 5.795004 -4.340339 3.240378 2.7070837 2.2082047 -8.770689 2.908856 11.3727665 6.4827566 0.9408482 -3.4111288 2.0423322 8.088868 -2.0361419 -0.8920207 -0.8397639 4.523001 9.187411 -5.7700934 -1.0888186 0.6049827 -8.507917 0.079922915 7.368378 -3.2544675 -14.330106 3.1206112 -1.9942983 1.1323421 7.498694 -1.8035761 1.1243231 -8.332771 -5.294921 0.92260915 -2.164217 -3.2877748 6.8465176 -2.48123 12.171391 5.7767925 -4.629394 -6.473713 -0.16058911 2.1094553 7.1900787 -2.080815 0.9329546 -2.6574667 3.3021562 2.8405898 -3.8310943 3.715631 1.9300296 0.41308597 -8.88934 -3.8985553 2.8402872 -1.3603972 -4.5543933 1.6441122 1.0034175 0.46608683 2.7685912 -2.8377204 0.7405379 1.0075471 -4.597669 -1.3764191 5.380095 -2.701477 -0.6181207 0.7082326 2.651099 -7.6005144 1.8888718 5.352894 2.6734943 -0.17189968 -0.96784455 -2.6752658 4.313415 3.1739495 0.069172174 4.3454647 0.8052573 -4.069474 3.2507994 3.2547898 0.16966048 3.1304965 -2.1546576 -2.5506797 5.091588 -9.805438 -5.743318 -1.4870863 -5.281058 -4.3513885 4.846539 -2.9591458 2.271691 -3.4301517 5.49249 7.0654225 5.34653 -0.22879462 -2.2200592 -0.17873698 -3.3683395 1.1789926 -1.8837159 -3.9633458 -1.595992 -8.0230465 -7.6619873 0.4750545 1.8005906 -2.7362056 3.2504277 -0.12668402 -4.8018684 -1.5416954 2.4640865 8.25674 4.1427207 2.2590907 -3.6851873 0.51354706 4.02371 -6.2880373 -1.1512117 -4.7980475 -3.0558372 -5.403101 -4.042938 2.8460581 -7.6686 -0.6750276 -2.7639468 1.5449691 0.52617794 5.276477 3.0371819 -4.918372 1.6646907 7.9987006 10.8313675 -2.4667776 4.0570116 5.2985573 0.87186253 -0.24476251 -12.604078 -6.044871 -6.898415 9.521208 6.2423067 -5.9620905 1.8089849 -1.8869784 7.919895 0.7647784 -0.26253465 0.12956312 9.414579 -2.3050737 3.2248414 -7.214988 1.5669634 -3.1904738 1.3391129 7.182464	(2R,3R)-3-hydroxy-5-methoxy-6,7- methylenedioxyflavanone is an extended flavonoid that consists of (2S)-flavanone substituted by a hydroxy group at position 3, a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of dihydroflavonols, a monomethoxyflavanone, an extended flavonoid and a secondary alpha-hydroxy ketone.
52929548	6.446698 13.758423 4.280785 -12.084222 1.3197505 -11.379538 -6.9633727 9.732202 -10.110011 9.716326 15.795507 -12.590042 5.401896 -2.6691277 -1.2824688 -7.4736395 3.4922807 12.547741 -20.554554 1.8029324 -7.5740247 -5.4323187 -0.39697593 -20.885128 -8.286957 11.455393 0.97981745 19.133265 -11.241923 -11.2185135 0.9526893 -8.715481 -3.8294432 10.303858 18.715454 11.635424 -5.5623455 23.578619 -2.693774 10.568036 -2.845037 -14.729121 -3.5531135 -7.3452787 -19.700132 2.256789 -2.0772383 5.730426 -3.4652977 9.961228 16.06999 7.967258 12.546421 10.968019 9.528807 -13.690352 0.33038646 -1.7361902 -1.4132657 -8.114189 -1.7268001 -19.765896 1.8605224 25.533882 8.679828 2.7164695 0.94216466 -3.1194053 11.315243 -6.6718764 1.9368082 -1.1024524 -11.768822 10.054802 -3.4835088 3.460425 -6.405321 14.312444 5.342824 4.538331 -10.673137 -1.7923974 1.4080964 14.361145 2.7084253 -0.44234413 6.214623 5.5405397 23.483606 -14.544037 4.2641463 9.126108 13.884689 -3.5323699 -1.9477228 -2.1566947 6.070124 -1.2129352 11.045678 10.769331 11.093813 7.846666 -11.227067 -2.5148368 -17.428059 8.280371 2.8723207 0.06360251 8.195622 17.53426 -9.382221 6.0522103 -18.022213 -4.367576 1.4466058 1.7969404 -8.240277 8.222192 12.49245 16.653492 24.060274 4.6099405 -8.404738 -0.28556168 11.490329 -31.77551 16.99183 24.080395 -1.0958766 17.36385 21.257704 -12.240426 -9.369874 9.334573 17.499474 -5.9326453 8.998072 4.633507 25.602818 4.9758043 -10.405796 1.3864279 0.76603603 8.88083 21.071451 -30.615416 -8.276552 21.91974 -18.070621 1.978468 5.0020666 -0.21231209 -17.510117 4.4940147 -8.084813 7.3152633 10.147661 20.90794 30.327938 -5.016965 -21.862823 6.5971556 -10.79928 -12.832535 15.161651 0.2807377 12.222776 18.0848 -11.282369 12.921637 8.777325 16.802923 -1.2046158 3.2743244 -4.5133996 -0.45515156 26.92931 8.56982 -18.245905 -18.609741 1.4800118 3.2299957 -9.170645 2.0211847 14.4104595 8.11033 -3.4507005 -0.07660187 9.260052 14.019588 3.743607 25.574076 -1.0230533 -3.0861032 1.041834 5.178342 7.532386 11.258049 7.4914365 3.9152281 -11.905664 -0.675601 8.203564 5.8515906 5.596257 -10.711477 1.6491697 -1.369549 3.0599482 2.7706835 -8.467277 0.51393616 10.069212 -17.742208 2.0900617 -3.1822114 -7.964829 -5.174077 19.458216 -6.379177 -8.439542 13.645068 -11.350462 10.504554 -33.42996 4.94453 -12.077795 0.73433715 -11.300163 11.150495 5.173654 5.5228925 -8.317045 -10.041105 2.576853 1.0918807 23.28646 -3.1464624 -11.4858675 -3.9223156 -2.749093 -3.2591164 5.5598745 -5.4546275 5.429045 6.459763 0.7266115 -3.346257 -6.184705 17.663076 13.1778145 -1.2234093 -2.4116142 2.1388466 5.231101 -6.110036 13.622788 -14.26406 -13.14146 -7.465701 5.002673 -10.842009 -2.658347 -8.135477 11.12291 -0.072420016 4.604502 -10.424345 14.23682 -7.6929364 -9.522394 -5.204913 3.5353596 2.2544227 2.6204429 25.411161 -6.8466167 -8.763603 14.162458 -7.544212 -8.863308 1.4812174 -8.2867985 -2.4099822 15.895798 8.993189 4.3509836 -7.665185 12.584134 11.064755 14.210108 2.7617364 11.792463 -2.3060887 8.701972 -9.828404 7.3672748 1.3618696 6.2929373 9.286838	1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and linoleoyl respectively. It derives from a linoleic acid and an oleic acid. It is a conjugate acid of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate(2-).
70678668	-4.5674644 8.310779 3.1949496 0.09823285 1.0234761 -27.405622 3.0061517 -0.5065526 15.490296 5.855205 0.93444943 -7.2416153 -12.821617 9.720232 8.230677 -4.049956 5.9994707 -11.181411 -32.32443 14.970653 -9.513542 -20.055012 -13.406245 -6.3201904 -11.129078 2.135292 2.1771135 8.652474 0.25256738 -7.63937 1.9776634 -2.0301466 3.1414819 12.605877 20.919355 1.2161767 -7.2121544 13.886565 1.9446683 -0.9644562 -13.644593 5.9218984 -1.5887446 2.1947129 -5.174126 -0.634023 0.26053828 6.8305926 -1.855234 27.605522 8.931676 -2.547542 14.215654 2.8741443 18.764196 2.1792257 -7.2086043 13.141957 -5.2547846 -3.1722536 6.8707476 -8.933096 0.93033993 6.9585795 -10.053419 0.603896 6.3221087 5.6014743 0.14882873 -9.166918 2.185504 4.09634 -12.943054 5.5366507 -0.2340861 -9.466713 -23.280287 15.856582 1.1610934 5.610393 -11.281006 -9.670575 -6.992899 4.8734674 6.3222823 -3.7268693 8.631337 3.4240222 10.615745 -4.072624 -2.2009134 -0.7112025 -1.9993925 5.392564 -2.4790816 -5.0996423 13.472056 1.79346 0.75659066 -4.0008583 9.680823 -1.160172 -18.300043 0.56334996 12.04353 5.164083 -2.6549435 -0.14389879 2.2744517 6.252261 -13.038504 7.7171926 5.22721 -3.0783532 17.807821 -11.001561 -4.0002184 7.783452 11.839648 11.923499 12.634472 3.9967098 -14.624674 -7.280444 9.566286 -24.301949 22.528318 8.943155 -15.862426 10.693505 0.48019135 4.260318 -15.484861 21.76263 25.99351 5.241914 8.400988 -5.2686896 18.868027 17.619974 -10.732869 -0.60214305 3.6625772 4.0614142 28.712442 -8.200577 -10.919599 20.596348 -15.182561 1.6425675 11.907288 3.318308 -9.757439 3.701277 0.06655225 7.2355227 22.953045 10.780316 24.434896 -5.44534 -22.463488 1.8947917 -12.267133 1.1239053 6.831867 -3.6398857 34.857056 9.807862 -15.174842 -1.3918985 12.507436 15.482912 10.559437 -1.9628074 -4.3667865 1.7346903 17.412477 17.107435 -3.7199194 -2.3927066 -13.7970705 5.4250197 -13.165334 0.3830362 1.8700094 -3.175022 3.321228 -9.361778 4.733156 -1.121085 9.265553 8.145326 5.205628 9.411334 1.8667119 6.758988 4.0168834 1.7153947 1.9953911 2.2202373 -0.7470595 -4.4532733 8.745077 17.82481 7.3133516 0.7494297 -2.9952545 1.0594757 -0.018430835 11.015835 1.3043746 -3.618087 -10.07471 -4.310577 -5.6618476 10.741162 -1.6958513 -0.9137954 4.3014097 -7.7385645 -4.3146534 -1.2290256 -2.7142375 12.075965 -4.8353643 -13.394674 -12.190993 5.3527946 6.6545362 6.4321537 0.4415918 5.4570637 3.648056 2.6537795 -3.4940886 1.542725 14.456046 -1.0087517 -19.194363 -8.566096 -4.3789635 -2.0227306 -1.4724023 -2.146355 9.407786 3.3959873 4.629626 -10.440537 -4.1043024 -4.291395 4.054423 5.3347797 -7.329331 8.123467 6.1951456 10.559354 0.28476983 -18.36081 -7.6031013 5.1091514 -8.509069 -7.38638 3.5427659 -1.2725469 2.1727765 -6.0580325 8.603682 7.4297657 11.723755 -0.69642407 1.470384 -1.2747382 1.4852529 3.196226 20.151365 16.352139 -2.1366634 -9.033613 10.50916 7.013309 -1.6068285 -4.444283 2.5212295 3.1825492 14.067031 -12.705116 -5.56435 -5.8585052 17.091362 5.062595 8.04561 -9.897158 22.918829 -3.2816575 4.1779227 -18.739367 -3.998738 -5.149584 11.564557 5.2294526	Alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-GlcpNAc is a linear amino trisaccharide that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and N-acetyl-D-glucosamine units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and an amino trisaccharide.
53239743	2.7502522 24.385439 4.1713004 -40.571377 1.1222329 -43.897724 -7.6688476 21.132029 -13.8315935 8.386028 17.231289 -31.641294 -2.8744187 -12.441623 -7.682217 -20.470026 7.252603 -4.7720804 -38.12964 25.01785 -35.481632 -30.437506 -24.501028 -36.99006 -17.886686 16.63606 27.181131 25.001934 -17.572952 -33.52491 3.7639236 -15.237117 4.173934 36.538475 22.664173 19.145807 -3.3432202 27.895092 1.5015178 39.222668 -22.563478 -2.7290316 -0.10365646 -1.6609449 -42.835747 -2.0005703 2.6544485 11.855954 -14.867283 36.91211 28.388464 10.813529 7.945456 18.21516 27.022297 -2.7286148 20.942863 12.183745 -5.855938 -12.772432 3.2147293 -19.34187 28.844755 19.810349 -23.257658 16.94278 20.099308 12.976265 3.619788 1.9858009 3.8179324 27.819458 -33.67573 5.1451683 -16.363289 -7.0313864 -26.208025 7.8812704 8.266139 30.952414 -42.075863 -29.459381 -16.72621 30.390232 27.21223 -21.314215 5.271309 19.393265 37.39709 -5.660408 -4.1145725 0.35691142 -7.695866 26.961557 -5.0968776 6.0727277 5.762458 -6.280715 -18.932423 11.083732 15.147572 4.647677 -29.85504 -17.635485 6.859184 -9.900408 -18.672493 -6.0597086 -4.6244497 34.7508 -32.355667 -12.705755 -19.651709 8.370749 20.673756 -20.961971 5.0438967 22.436731 13.28106 32.694283 18.52204 -1.1256505 -26.6806 -5.8645835 22.812016 -43.65249 51.873486 45.20828 -9.292367 22.610405 43.41941 7.5283656 -35.14436 39.95787 40.630444 -8.268749 -6.107793 -4.331641 60.93018 9.4725895 -7.892939 -14.624197 14.326688 32.75733 45.02964 -48.421597 -15.2604685 36.546623 -36.42893 2.952139 17.334515 -0.8815373 -20.96176 12.971448 -6.862432 0.29528055 41.634148 23.175879 41.484745 -20.543776 -53.33547 -1.339515 -27.555283 -29.57419 10.227762 -33.844128 61.34763 21.01238 -27.381563 0.47632605 -11.79197 21.702082 17.433939 2.4045746 -2.682048 -16.753572 48.500984 47.412006 -49.008038 -48.519142 25.895706 -4.8690534 -26.2209 20.486656 28.470278 14.178709 -6.6225567 1.0586447 13.508252 27.007393 39.828136 30.540096 11.376903 -18.864967 -17.272043 7.5170326 15.653583 16.458214 9.556851 -5.007515 -17.678793 -18.006233 13.931709 31.351093 -2.4081483 -8.8408165 20.096151 19.028133 16.817205 28.92951 9.075082 1.3455217 -0.6141655 -10.630567 12.980531 19.296453 -35.184864 -9.03078 15.367831 1.5068872 8.55652 12.318575 -23.782948 13.185963 -38.351383 -2.5807114 -13.143535 12.694918 -28.528635 21.680014 -4.7373605 6.5031133 -33.40614 -14.344475 12.05472 16.889635 26.848948 1.9480226 -8.856355 1.7377132 13.507293 -0.7175336 -10.632492 -3.9370174 11.438262 -17.347725 1.0109334 -5.669864 -24.158117 11.437072 40.909847 16.878693 -1.156048 16.835178 -13.2422085 7.739071 36.376423 -23.812492 6.1022744 -11.083527 1.1350734 -29.797335 -7.8342624 2.48583 4.1509805 -0.9450003 14.5646715 17.353022 35.22326 -14.885171 -11.369034 4.4689846 14.513555 21.890045 42.661613 -3.776754 -12.163637 -4.988523 -12.250648 -3.2555313 -26.458107 -2.7174292 -1.0831387 8.482297 33.41236 -9.135223 -2.4707112 1.0247275 24.75314 -9.075004 46.179886 -12.457243 36.551056 -12.184525 -6.284073 -44.445232 7.6030173 -1.4949536 22.343948 21.17222	Gly-Chg-Ala-Gly-Phe(3-Me)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
456557	-3.749037 10.076131 -2.073469 -4.455491 -0.65319043 -17.32605 -4.711108 4.6077085 1.8310621 0.025329292 5.7657247 -11.275876 -1.659367 10.759407 0.8130496 -2.5614812 0.66018486 -1.136846 -21.629248 9.793016 -10.755724 -10.010426 -6.575606 -7.4967465 -5.7736206 0.6917622 0.983707 7.1259747 -2.6568117 -8.714802 1.6201572 -3.9198384 4.342977 8.453993 9.099254 5.3081274 1.2000978 4.741901 -0.58915067 2.7953055 -5.682415 3.1392481 -1.4799432 -3.5087135 -8.654767 -1.8683974 4.230414 2.683767 -2.2687242 9.430879 10.797824 1.2151477 2.3587923 4.5223184 4.5472875 -0.7900231 -0.39822975 -1.0360464 -4.259233 -3.3237345 -1.6885082 -4.751102 5.910634 5.7672453 -7.4631085 2.9356213 5.0777354 5.651552 -0.9019177 -0.25819266 2.1945894 7.418957 -7.228269 -0.18969014 -4.454848 -2.7081566 -10.24366 7.8691897 4.446053 10.264402 -5.7336297 -8.508191 0.8820676 6.029398 1.7431347 -4.9721055 5.542044 3.6901276 10.232456 -4.161348 -3.368913 -7.472717 -0.78504103 4.2994447 -2.0642653 3.5914028 2.1849036 1.0244111 -7.472097 -0.46729064 2.2874963 -1.351064 -10.398779 -4.559429 8.549631 -2.6655395 -0.99689364 0.47400263 -1.7882054 5.719547 -6.1295443 -7.6936293 -4.615568 -2.099858 10.984939 -5.173968 2.6229708 3.8295562 7.924119 8.653152 5.2413516 -1.4505333 -13.881671 -3.6276052 8.975108 -10.925535 15.659687 12.035478 -2.677472 5.2764 7.740677 3.5922139 -13.151627 8.360977 18.354982 1.0942937 0.15538532 -2.583437 14.144546 8.747812 -0.6495702 -3.3537085 3.9466467 8.127544 18.768179 -10.215778 -4.3317785 10.177647 -9.782521 -0.47400284 9.224979 -0.9634526 -17.306318 2.9405057 -0.36509094 1.9944648 13.657636 5.219059 7.8582807 -9.497486 -7.382191 -0.31181175 -9.524913 -6.507805 4.3913608 -9.347996 23.054691 5.3610826 -5.5827427 -4.0290713 -1.3309464 3.4936256 9.39805 -3.8150475 0.88918966 -3.728647 12.939821 6.6998634 -5.504503 -2.868138 2.4260433 -2.8820105 -9.09582 0.2686921 8.459791 -2.5778894 -4.1395535 -0.56588167 3.404942 0.107227474 13.9328375 3.48079 3.17667 -3.7483227 -4.0850334 3.1679525 4.8571906 -0.91650975 -0.8835246 -3.3517134 0.032952517 -6.319645 4.8396406 7.783256 3.3398726 2.431927 4.001222 -3.4846783 8.869658 5.2197924 6.26245 3.1139624 -0.7853028 5.3924675 3.308164 7.381682 -3.640481 4.432541 2.0315762 -3.8026912 0.18117155 -10.784333 -7.032461 1.5078257 -11.982703 -3.9316232 -2.5031683 -1.253376 -2.4550405 -0.72336507 0.9080602 8.919234 -1.6306124 -0.08022084 -0.79035556 -1.0975415 4.4989805 1.3709174 -2.6483703 -3.8043933 1.5674729 -5.753322 -5.659584 -0.9859863 6.2064214 -3.1885483 1.8465569 -3.4101398 -6.062773 0.035251774 9.825323 7.671872 0.27882326 5.1466103 -2.684912 4.972258 4.308253 -9.813822 -1.5606377 0.28900075 -2.834942 -5.5198874 -4.6839457 4.1186457 -4.047052 -1.5909938 3.7062893 2.9688625 5.492897 -0.9797626 2.309451 -0.454884 -0.3339246 5.725632 15.287519 2.4605098 3.8818479 -0.439097 -1.1616317 0.52932626 -5.1139574 -5.843179 -2.2538493 6.472461 10.443448 -6.0826855 -3.1600246 -1.3363357 7.7413516 0.014375765 6.635057 -3.5838995 14.533124 -8.698281 -1.712584 -11.419494 -1.6216264 -2.2140863 4.36783 4.0242095	Nikkomycin Z is a uridine-based nucleoside-peptide antibiotic which inhibits fungal chitin biosynthesis by inhibiting chitin synthase. It has a role as an antifungal agent. It derives from a uridine.
23630211	0.49686787 11.288006 -5.270686 -11.821937 0.496459 -14.891779 -13.708264 4.8802485 -8.858215 1.3251297 11.7002125 -12.845436 -2.137564 7.155602 2.188311 -3.61691 4.2700534 0.32376367 -14.689447 9.085296 -12.933933 -2.592816 -4.384774 -13.02146 -1.3810285 -2.059337 2.4192429 13.234509 -7.4095464 -8.098772 -1.4779459 -4.3816147 2.6127663 11.554421 1.9783065 8.237863 2.8986237 4.264068 -0.548956 2.1398568 -6.1124516 -1.9065849 3.2946997 -2.670794 -9.321928 -2.589444 11.50226 -9.1147785 -3.5016797 6.9034014 10.072457 3.2617047 6.4901814 4.1937957 -0.9913467 3.0936658 -3.8805513 -1.8672551 -9.583474 -4.212237 2.7926588 -2.5229623 3.9540794 8.114288 -9.265296 6.4595814 3.0911334 4.8762603 -1.5441229 4.5512004 1.8981266 8.53831 -6.2732005 -1.8770425 -6.105924 -2.8878984 -6.8804436 9.9924965 13.239113 16.183794 -3.9057262 -8.383445 -2.5898898 6.8070207 3.7512825 -7.4901814 -0.7880142 3.4294794 18.378172 -3.5904355 -3.747542 -9.051213 -5.555084 6.6349783 -3.511034 7.734099 -1.8987479 -1.2250857 -13.142038 5.721881 -0.8764301 -6.070149 -12.125794 -4.8480434 3.8118293 -1.2727695 -4.7490616 -5.6777687 -0.57971513 8.206049 -9.344696 -8.243367 -6.948406 -2.0726645 9.334394 -6.6665783 3.0305157 7.368952 0.2708018 13.134998 4.067251 -5.6398306 -8.107284 -0.88708067 10.9959955 -11.540267 16.25158 12.94074 1.0809951 4.683452 12.188111 -1.6708494 -16.96283 13.065424 12.001773 0.9898832 -1.5001698 -6.491982 8.239966 5.6073785 -4.8371468 -3.2812934 2.804449 6.3742547 15.904132 -13.060293 -7.2057633 10.3443 -11.180797 -0.011360146 10.717862 -7.3269196 -8.451266 1.7205237 -2.291049 -2.755765 6.534815 1.3278837 4.0537 -9.654813 -6.3058124 -3.1939316 -14.210622 -6.1718125 3.976479 -11.978627 21.752327 6.8923545 -7.4104385 -4.5865836 -4.6165447 0.62077165 11.2162075 -1.5313019 3.9781022 -5.5087347 10.265565 7.4612637 -15.502503 -7.745982 12.8005085 2.5685477 -8.354783 1.7680742 9.662904 4.181845 -8.189256 7.210073 -1.2441678 6.430614 18.728882 2.2440176 4.796596 -4.9237905 -8.703543 -5.0344286 6.5531187 -0.8099421 -1.2003837 -2.3943467 3.9939167 -15.003912 5.254517 7.0920095 1.960031 4.3005786 5.283842 -0.65991545 9.006129 9.3378315 -1.8499053 6.354586 2.0398936 3.6276512 9.752385 4.1590424 -5.467678 -1.8384476 -4.862766 0.17304093 7.2849255 -10.089766 -11.697249 -5.8957353 -11.722594 -1.4787829 5.629319 -4.4773927 -1.0293201 1.0038282 3.5093172 11.1908245 -1.5348816 -3.239067 2.7184587 3.861505 -0.13408074 2.755315 -1.7797511 1.462605 3.251895 -8.467337 -6.35396 0.35888034 -4.840448 -3.810968 6.350512 1.2781963 -11.378694 4.1961823 9.923642 11.126461 9.048346 -1.2207718 -11.487169 -0.4734347 10.011851 -4.186104 4.6114297 -10.620881 0.065195635 -6.2510376 -5.8816395 8.003724 -6.262291 -2.3603072 -2.7252824 5.6326294 5.7604322 5.381831 1.4236908 -4.286213 2.1803894 14.29976 19.55774 -10.114846 0.6814283 6.1115866 -6.3327074 -3.0330603 -16.873037 -5.6173997 -7.390039 11.068718 8.8881035 -2.9967377 6.92216 -0.9553735 6.282677 -4.4310575 10.544597 -1.3860023 11.694013 -8.682357 1.8036494 -10.148896 0.7805325 3.3115935 3.285916 4.123187	GSK1016790A is a tertiary carboxamide that is piperazine in which one of the amino groups has undergone condensation with the carboxy group of N-[(2,4-dichlorophenyl)sulfonyl]-L-serine, while the other has undergone condensation with the carboxy group of N-(1-benzothiophen-2-ylcarbonyl)-L-leucine. It is a cell-permeable, potent and selective agonist of the TRPV4 (transient receptor potential vanilloid 4) channel. It has a role as a TRPV4 agonist. It is a member of 1-benzothiophenes, a N-acylpiperazine, a sulfonamide, a dichlorobenzene, a tertiary carboxamide and an aromatic primary alcohol.
68552	7.0800815 7.4389935 -8.053941 -0.6853764 -2.1453419 -5.16328 -13.063818 1.6894698 -5.9129515 12.436731 10.260153 -13.562443 -3.3452528 1.7162113 -0.3066575 -3.69708 9.86747 -2.8416686 -15.623411 6.931443 -6.1457715 -3.7735157 -14.136336 -1.9568067 -7.7667108 3.6015346 -2.5436344 14.267448 -4.248733 -7.824238 4.1604156 1.6401564 0.18566683 11.101695 12.968216 -5.278867 -5.532866 3.4437716 0.65789187 -1.5499327 -12.813822 4.9363155 9.65868 2.1276245 -7.0859847 -3.83937 1.959032 -4.23619 -9.927926 7.6983995 4.047292 -1.7929355 2.4491045 0.457499 0.49911603 11.003579 -5.1128855 7.114378 -4.9525447 -3.2662053 10.826002 -10.124358 0.5617819 12.024867 -3.8994966 2.0457568 5.060586 6.3140674 2.1357658 -2.6247685 0.7442866 0.79241323 -7.1264772 -2.1701903 3.8538082 -4.571548 -1.4369621 15.130475 5.850417 12.995951 -8.753176 -6.4252615 -6.2028255 14.108548 3.5083675 -8.997326 1.5031394 -2.8076367 18.277561 -5.5582576 2.161515 -1.8879424 -10.052561 4.0351844 -5.821071 5.7661157 -2.0040712 -7.3775773 -3.2289026 2.4903965 2.908876 -6.4512563 -11.560133 0.8322528 10.663777 3.870791 -2.459787 -4.896725 -4.426431 8.23904 -8.743061 5.658907 3.824917 1.2829221 16.845726 -6.982486 1.7678515 -0.22017178 6.1327524 12.679385 0.657176 3.3552692 -8.983966 -3.671916 6.186843 -11.234738 13.273832 8.109039 0.7981185 8.653033 4.4695015 2.169934 -11.572233 12.698471 10.8909 -2.5261126 5.962855 2.0587187 10.44346 5.6718516 -0.11819779 -3.7325766 5.2387085 6.126239 5.3188562 -5.478839 -11.1664505 16.08752 -7.227563 -0.047714338 -1.0113281 1.320512 0.51382923 0.29633462 1.6035817 1.0710214 9.57573 6.194468 8.984158 -4.140266 -7.5791106 -3.9239364 -10.290243 -5.2973933 -2.2092578 -6.036783 19.58025 6.262234 -4.4356546 -6.0524697 -3.7422807 4.1702065 5.2368884 -2.3777184 -4.084953 -0.3543578 2.302587 7.5948553 -7.6928368 -4.758491 -3.681784 1.8853137 -12.09094 0.59086365 8.781905 5.7219424 2.962394 -4.26467 4.018047 3.3286433 14.336202 8.654238 6.692298 0.41973966 -5.986041 3.6771789 8.151253 -1.2410067 5.2403784 1.5290141 0.22859314 -4.0521774 4.216404 13.109135 5.941393 2.475634 4.277689 2.1739285 0.7402545 9.9405365 -0.11257103 -2.9032114 -3.0204623 -7.1596904 6.312232 3.333642 2.3671536 -7.9228077 -0.586363 3.702515 5.9306593 -10.224557 -5.951335 0.08878445 -6.327945 -5.198667 -7.649864 -4.4437165 -3.9147916 8.206855 -7.2799716 -1.6325227 2.261122 5.00263 0.82146394 8.058917 6.142774 2.8107655 -5.0199766 -10.421345 -1.4042627 -5.8043084 -10.111276 4.408238 -6.474681 -3.663484 7.528263 0.087291405 -4.7071505 -1.4674051 8.663816 1.6249568 1.8764039 9.146041 -0.27708468 12.23951 4.389203 -12.550799 -1.696535 -4.9726534 -7.305995 0.34355024 -2.120448 1.0401244 -1.6970302 -7.8861246 -0.4493963 1.3866647 9.283915 6.636141 -5.411497 -1.0803905 -1.4649246 6.693083 12.191069 -2.1745255 -2.2166483 -1.7566147 -3.58889 -2.9535036 -8.960338 -11.910307 -3.1389766 2.5290518 7.254419 -12.8715925 -7.3042364 -5.858376 8.294403 2.9329386 7.1710596 -7.584384 12.279443 0.6932683 -0.03156111 -14.671478 2.973877 -2.5309036 1.7114391 9.78972	Guanadrel sulfate is a sulfate salt resulting from the reaction of 2 eq. guanadrel with 1 eq. sulfuric acid. A postganglionic adrenergic blocking agent formerly used for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has a role as an adrenergic antagonist and an antihypertensive agent. It contains a guanadrel(1+).
91859395	-2.1901503 9.380757 3.8936353 -2.9747894 -2.0063329 -15.012638 -2.887429 0.70590466 4.427884 2.189261 2.8370414 -7.2385225 -6.6980753 5.776377 2.0445988 -0.21306762 1.2967603 -4.9125876 -18.889776 7.654528 -7.290807 -10.584659 -5.9537787 -6.1724243 -6.381298 3.8763165 2.083259 4.564695 -0.64268476 -8.072632 2.2264073 -3.8616555 -0.6230117 6.936642 11.798082 3.4273224 -3.8232784 7.8367963 -2.1932561 1.4114926 -8.18013 -0.28609666 -2.311913 -1.1565521 -3.5878515 1.5570751 -0.35215762 6.2991743 -1.722913 14.262489 6.359597 0.23056953 5.9961166 0.99861556 8.879019 0.73134595 1.2157108 6.971158 -2.8085828 -3.0742733 1.3181789 -8.331442 4.796234 6.4038467 -3.1477816 -1.200821 4.611388 1.4667034 -3.0283518 -2.8890984 1.4402653 6.2436876 -5.8235216 2.7273812 -2.6435876 -2.3867717 -9.000456 7.007303 -0.175208 3.1382556 -5.928309 -5.8193254 -1.2458851 2.6924684 4.248684 -4.3644695 7.964044 4.2963696 9.012745 -1.8590997 -0.75235206 -4.340522 -0.08760923 1.0511206 2.2341847 1.8159212 3.3640227 3.3971264 -2.0954094 -0.38940907 7.1423907 0.44289878 -8.686322 -3.806569 4.849146 -1.1642516 -3.1602094 6.412381 0.63177645 1.466893 -4.129086 -1.067379 -0.80134416 -2.6533535 9.33148 -5.776041 -5.7343173 4.0646663 6.7756524 6.17538 6.3651314 4.2142534 -10.744725 -1.1013623 3.1503015 -10.172743 9.39991 9.302367 -8.246272 4.745892 1.7398124 4.3694654 -7.5023346 7.939499 14.373813 0.35087052 0.8633842 -1.7505684 13.450633 5.3929777 -6.80007 -0.57818496 2.285392 4.198184 15.342397 -8.502404 -4.035581 9.338515 -7.017368 2.2350345 5.607691 1.7449903 -10.092291 3.4961436 0.9494651 4.444948 10.930381 8.140232 13.365181 -3.7485588 -10.523798 0.45740005 -4.439436 -3.3840902 4.6671014 0.35631645 18.351902 1.6452985 -3.842219 3.8668947 3.8511004 9.512842 4.952048 -4.318044 -4.144501 2.0184536 11.944999 10.594577 -4.0516853 -6.025123 -7.223116 -0.37782508 -9.097706 2.3502452 2.8982008 -1.8902138 3.1860635 -3.7852125 4.4250326 1.8785746 5.0072637 6.1598053 1.0081016 1.5627174 1.9651074 5.4496393 1.9712037 2.470308 0.65093 -0.69898444 0.6376264 1.9720105 5.012428 6.730585 5.768301 -1.3481071 -3.7828913 -0.16478258 0.97607434 3.3702867 5.174617 -2.0993109 -3.8816595 -0.5454484 -4.196194 6.314601 -2.791682 1.5251756 6.3278036 -5.7945924 -2.1194105 -0.48377118 0.9803468 6.903139 -5.9054003 -4.957141 -6.4953446 3.237789 -0.8672752 4.889178 1.0229876 2.5847886 0.4461245 1.2619494 1.6527578 -3.8930507 7.058403 0.8264807 -9.869343 -5.0616407 -2.0556 -2.2120214 0.9796984 -2.6430674 10.315913 3.1702187 -2.4916127 -4.325868 -1.4290498 1.8805231 4.6976647 3.3709588 -2.1496038 6.169674 4.302259 1.70264 1.6649406 -8.714882 -4.997309 3.9235287 -1.1604737 -4.6432085 1.5403998 -0.87577486 1.5372028 -1.070466 5.622254 1.6365669 7.5975947 -4.0613036 2.2261362 0.037702486 -4.403541 -0.88097966 12.553974 13.059629 -1.6128142 -6.234431 4.4844503 3.6977742 0.5770484 -0.68326986 1.4474602 0.9881152 11.474364 -4.2591596 -4.9960284 -0.8694954 9.912415 4.0303974 3.580846 -3.0006022 13.888351 -6.5064387 1.3945866 -10.889742 -3.7342956 -1.1341323 6.0567656 4.075848	Alpha-D-Manp-(1->1)-D-Man-OH is an glycosyl alditol consisting of alpha-D-mannopyranose and D-mannitol residues joined in sequence by a (1->1) glycosidic bond. It derives from a D-mannitol and an alpha-D-mannose.
90657416	-0.346123 1.2188636 1.1817526 -2.2268713 0.96591353 -4.8471813 0.18926302 1.5424287 -4.0283585 4.164142 2.3187146 -4.7565317 0.9844504 -0.85990965 0.67130315 -1.6436936 -0.95915496 -0.70223826 -4.9971104 1.8493084 -5.7613606 -3.7368968 -2.899077 -7.3657427 -1.3610985 6.140442 0.6521736 5.1593876 -1.4742208 -5.3589654 -2.1211672 -2.2477832 -1.0074829 5.0995717 4.402598 1.8495382 -4.7401295 6.5660605 0.56030214 6.2458158 -1.5194123 -4.762574 -0.1256457 1.0430195 -3.960427 1.1114794 0.17705026 0.2640715 -1.6152099 3.14033 3.555389 -0.1042096 3.27327 3.6230698 4.8797073 -1.5429199 2.2707143 0.4353319 -1.0010636 -1.2253599 -2.6751754 -4.4216766 2.4470913 6.0046663 -0.7454531 0.69216055 0.5238307 -0.054865535 -0.65343994 -0.9067349 1.0722381 1.5483087 -4.819426 0.9150655 -2.789182 -1.3630568 -1.408882 -0.94148445 0.612205 0.032722026 -3.7604065 -0.34071553 -1.464184 3.1655974 1.9020394 -1.5912681 0.7989735 3.6654015 2.377929 0.44355518 0.32229987 3.314776 0.5609203 0.9646308 -1.7801315 -0.08516128 -0.8662008 -1.4509475 2.1138918 2.2617319 2.1478658 1.6116219 -1.7888365 -0.48112854 -2.339521 0.38730752 -0.32133162 1.8531449 0.13562071 5.541168 -3.3139386 -0.10246327 -4.8355756 -0.578063 -0.55602705 -1.7426823 1.0176373 1.7416215 2.779627 4.432488 4.3469133 1.849619 -2.5377886 -1.2643358 1.346637 -5.5057306 5.6864753 4.450849 -0.84075946 2.2339861 6.527577 -2.266215 -3.918816 4.367701 2.4884787 0.010678239 0.65630335 -0.055868134 7.116175 -0.6860845 -3.5345032 -0.075795904 1.2215693 4.45827 5.4960413 -4.8408113 -0.35400116 3.8294737 -3.4399703 0.8267722 -0.43484175 -0.3608939 -4.135624 1.5702188 -1.4558687 -1.4908384 3.3536773 2.7175655 5.296919 -0.93375605 -5.8531895 2.037916 -2.77253 -4.22369 2.2630506 -2.076346 4.033938 5.806099 -2.7835777 2.8297849 -0.13569638 3.034396 -0.4544341 1.7986629 0.47206697 -2.999893 7.0349064 3.9457002 -5.7075987 -6.603221 3.466823 -0.40427876 -2.692807 0.57322544 3.631505 0.89567906 -3.8478315 0.74902564 2.8288214 3.7216737 4.2261214 6.1076 -0.3399903 -1.3966017 -2.2180781 1.3025128 0.9316982 2.134119 2.1294475 -0.9858855 -3.2798102 -2.1960924 2.225123 3.0079992 -0.7784512 -3.406547 1.9747033 1.2250593 0.855254 0.9773965 -2.125066 1.595412 2.5245292 -2.1073542 3.954699 0.8801006 -5.014765 0.2564767 3.0990756 -1.0350003 -1.2976345 1.5361106 -2.3518755 3.0224094 -9.30951 -0.49690008 -0.61021554 0.22509721 -2.5706513 2.4110656 0.98564154 2.4677472 -4.117456 -2.2219055 1.6829977 1.342946 3.8401265 -1.1046424 -0.13100392 0.7943288 1.117334 1.4209521 1.3300678 -1.7079837 0.54772174 -1.2866006 2.2559597 -1.1503459 -3.198288 1.6826701 3.9734814 -0.09299735 -1.0425891 4.152905 -0.7156442 -0.9148152 4.388329 -5.0748897 -1.2207917 -0.4723337 2.5671308 -2.7997448 -1.2260501 -2.9522789 1.9120247 2.0703983 4.261132 -1.3898462 6.335834 -0.5969872 -2.2006886 -0.96015215 3.9148235 3.8533895 4.27652 1.3632982 -0.4548928 -2.0657418 0.42909962 -4.2587686 -3.2550156 -2.238088 -2.470298 -0.2761526 4.5394535 1.3294866 1.5537933 -0.26867205 3.0540714 2.0226336 6.8057575 1.077777 2.232372 -2.214758 -0.2661186 -3.8222623 1.2661572 1.821082 5.58956 0.2894513	N,N-dihydroxy-L-trihomomethioninate is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-trihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxytrihomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-trihomomethionine.
45359153	-1.8399297 3.6146798 -1.3229938 -4.209344 -0.7030082 -8.278809 -6.0419087 2.9263213 0.9578827 1.4280422 7.214523 -8.782044 -0.15868933 11.426217 6.0776234 -1.5676672 7.1434274 0.029583275 -12.325578 5.3447685 -3.7822108 -6.2235856 -0.22914436 -6.6202497 1.6876978 -2.0197763 -0.1830225 7.9341726 -3.2897735 -3.0698588 -0.12258941 -1.9366126 4.0501165 3.8983245 2.0654457 4.8434186 0.23633546 3.5305421 2.4946556 0.025194505 -1.4457777 1.0706501 -1.1769724 -7.648316 2.3227282 -1.9271772 6.9145255 -2.4402463 1.5784172 8.683841 6.3888674 -0.72422314 2.5394485 5.036112 -1.031718 1.1593158 -5.231695 -5.2176437 -3.149397 -1.6793855 -2.7837498 -3.167125 -1.7139858 2.342403 -1.6452885 0.0640313 1.0696738 3.3945823 -0.13195467 4.5418115 2.5168927 -1.3392872 -1.4822543 0.9295487 -2.9134152 -4.7522693 -7.762044 10.794936 7.6182775 8.25047 0.2673517 -5.516374 0.18477419 1.0331454 2.0583906 -1.1103561 -1.0288391 -1.7381123 9.513662 -4.3332624 -1.2779261 -4.233752 -0.71574 0.69496775 2.2901073 0.871125 2.252966 0.7629523 -4.5628433 0.19486204 -0.3890652 -7.3377585 -7.841922 -2.0823133 4.533495 1.5006753 0.9127841 -4.945275 2.2321115 -0.885937 -4.8183947 -0.9207426 -2.8975296 -0.48539925 7.6517706 -4.3392577 1.3567826 -0.7011279 2.6494002 7.5202413 4.80027 0.61926955 -6.2173734 -3.1753113 6.701121 -6.723968 6.208513 5.085009 -4.3047276 2.902491 3.946755 2.1635435 -8.32908 3.4358928 10.207557 5.7091455 -1.8380663 -3.6085277 5.983717 9.424526 -4.054041 -2.9557204 -2.510495 5.1974473 10.5177765 -6.613605 -1.7406201 2.4979186 -6.713752 0.92673963 7.926782 -2.1386116 -13.362271 2.8871439 -4.407221 2.0577297 6.9179206 2.9242415 1.7555764 -7.6108594 -4.5079865 0.5612554 -1.8148557 -4.7040763 9.664421 -3.7806957 12.321612 4.7684164 -4.42659 -3.0391438 1.2997198 4.382278 6.281545 -1.9404606 0.36371824 -0.21097524 5.6771073 2.122805 -3.9506698 2.1852086 4.6607757 -3.0860813 -8.842695 -2.4764361 3.289969 -2.7996807 -5.8780384 4.267734 0.10013254 1.5368108 5.8825974 0.058783375 0.4283961 0.55817795 -6.522959 -1.1384761 3.8827784 -1.3895848 -1.7826512 -1.8261131 -0.35829955 -7.3869963 1.3058076 4.594437 -1.5963784 0.1554009 0.219289 -1.3920138 4.9019427 3.744001 -2.7598295 5.2178774 0.4430195 -0.87590724 3.4058387 1.7011377 -2.3317914 4.7778077 -0.7170563 -3.3505862 1.3843527 -6.3904696 -5.6371155 -0.61218095 -5.834233 -1.728267 7.6404533 -1.7698691 2.3388748 -5.8160315 4.815895 9.217526 1.0596795 -2.5171032 -3.8700938 -0.40999135 -0.9231499 1.2413433 -1.2733725 -1.6582736 0.998633 -5.600346 -4.902694 -0.084713474 2.349017 -2.5441906 3.523119 0.6662095 -3.1734045 1.4052842 2.4641716 4.9658523 2.9800544 -0.88964486 -3.3010018 -1.235476 2.9395986 -6.1026573 2.3215635 -7.3137336 -0.30212435 -6.3894935 -4.210429 4.0688877 -6.570031 0.31087357 -0.3106919 0.41563103 1.7304797 4.2957807 4.325254 -2.9768534 0.09164149 10.677609 9.342177 -1.4289086 3.7050834 4.2130146 1.790019 -1.0922184 -9.838267 -5.786447 -5.242398 6.1922593 5.704892 -5.239135 3.335509 0.43325037 7.668102 1.2129325 1.6073911 0.33944458 8.075418 -1.9775369 2.0571895 -5.1049256 2.8009634 -2.0648227 2.860181 5.534291	Sydowinin B is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy group at positions 2 and 8, a hydroxymethyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is an aromatic ester, a polyphenol and a member of xanthones.
22447769	0.6199094 1.6184599 -1.2045896 -7.9439225 -5.2541494 -3.3657117 -3.1128564 3.4745324 -3.630602 6.9160814 6.7675977 -4.3604403 5.3104544 1.3503312 2.9008565 -6.4551697 3.1970499 -0.31051528 -9.365063 -5.193159 0.30535018 -5.167761 -3.6173663 -9.023627 -3.4441364 -0.74547154 3.697897 14.297696 -4.0082817 -6.36503 -2.1488507 -1.619409 2.2591424 2.259265 8.03 4.2151456 -0.61996245 4.414924 1.450678 1.8067471 4.407091 -2.412056 0.12588465 -6.089943 -6.06345 3.498326 -0.405747 1.1066604 -1.1744128 3.8032086 6.995434 -3.3633392 6.661069 8.163072 4.5547056 -1.7468138 -1.9664814 -2.612043 -1.0542018 -5.730729 4.4451203 -4.463673 0.45755523 8.751684 -4.3124504 3.6996384 3.1245687 -2.591999 6.8068867 -1.0518352 5.135011 3.9533126 -10.298746 0.86174226 -3.8477743 -0.43980294 -6.365635 1.963131 3.5286624 -3.7053282 -5.708723 -1.1585448 -3.3635533 4.00562 2.7377849 -0.75313985 -0.8844589 -1.8840234 4.528968 -1.0687193 -1.3700165 3.083321 7.231889 2.2267213 -0.9250079 -0.27587777 4.9752874 -0.48418704 2.1922135 -1.9583404 3.4137113 -1.98927 -5.739072 -3.9087772 -4.814286 3.9843907 -1.3617864 -2.2477396 4.784641 3.870471 -2.6350422 2.1397824 -10.061349 -2.1451867 -1.9885913 -3.737493 -3.1095517 3.8968072 4.9483037 10.036973 7.579482 0.65695477 8.339224 2.6021476 1.2777739 -12.678248 7.8918705 7.837702 -1.6734768 6.6226907 4.781621 -1.8403847 -8.8653 5.5315857 7.0631976 -1.1039262 -1.1427526 2.4125593 16.305683 7.7332234 -5.4873686 0.044835627 -1.6019487 6.968573 5.392715 -19.926609 -2.5044649 2.7538252 -9.732274 1.228832 -5.8745413 -0.35632008 -12.183359 5.102705 4.3177614 -2.2721372 4.8224416 9.096479 13.353162 -5.4473023 -13.202382 3.881718 -0.89508003 -8.559555 2.4499724 -1.7287285 1.48285 9.728346 -7.367834 2.654922 3.206024 9.396017 -1.0849179 4.456844 -4.791672 -3.104073 9.678895 8.429607 -4.5384784 -6.020674 1.2776095 -0.052430823 -7.8097167 -0.24224314 6.1327477 2.0687704 -6.1584706 1.4022733 0.1388385 2.2195466 1.9456275 11.243135 4.1583977 -2.6977904 0.5887556 1.393011 7.393413 0.77016807 2.2696095 3.7524235 -1.520072 1.2480755 3.5288098 5.455494 -1.9352405 -2.9403694 3.6507828 -3.0774374 2.868039 0.7315855 -6.0471244 2.9634926 0.95404494 -7.871067 5.449096 -2.4330616 1.5781597 -2.4508798 6.2218304 -0.7912003 0.6371386 8.781136 -7.1608047 3.9991195 -10.904394 5.809816 -2.2022274 3.192577 -1.3963244 2.6704535 1.1665081 2.756847 -4.8568063 -5.603372 3.5089397 0.9767059 2.6172707 -5.5341926 -4.8548803 -6.768312 -0.4206672 3.9120152 -0.33357212 -3.00754 -1.763868 2.6620286 0.23564224 1.0516714 -4.2056828 6.6191654 3.5000906 -0.6029433 -0.1011983 1.510493 1.1514677 -2.835832 5.2208667 -4.634857 -2.103659 -3.4174614 -1.1809667 -9.703987 -3.7658608 0.13180229 -0.45906347 7.019542 3.169998 3.3418374 4.733759 -2.638045 -4.346367 -2.607862 5.0416203 5.4653907 -0.13775453 5.5418863 0.06312594 1.7868769 2.8240278 -0.34430885 -10.571214 9.276651 -5.2431407 -2.357725 5.0152526 -1.0546677 -0.65391743 -1.2980772 8.28474 6.598394 9.359054 3.557054 4.5480022 1.7197641 -1.0962098 -6.4456887 1.9446157 3.51005 3.5599144 2.1591458	(2E,6E,10E)-geranylgeranate is a polyunsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (2E,6E,10E)-geranylgeranic acid; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a (2E,6E,10E)-geranylgeranic acid.
91273	3.8499508 9.667321 -4.089078 -3.5238264 -1.1875298 -3.9134228 -12.534271 5.101603 -3.1786058 6.666746 5.359579 -8.76125 -3.9719918 10.6339 -1.129893 0.2575321 7.7454147 4.0952663 -8.815007 6.165467 -6.7555847 1.2189505 -10.513777 -7.7885976 -3.4213154 -0.17984205 0.48000538 12.851195 -5.105939 -5.042235 1.9278256 0.2344622 0.29661235 6.2623677 6.3452477 -0.6270579 2.9336932 5.386305 -3.8825946 -2.3676043 -6.35197 -1.018738 6.443931 2.02363 -5.206793 -2.4742105 5.802773 -5.36372 -0.34690043 0.3810259 6.8423395 -1.7639148 4.6338735 -0.93449223 -2.5202456 -0.44441968 -2.0646214 -1.4751433 -4.8810554 -2.1040664 3.9592764 -4.0764213 -2.2885962 9.2398205 -1.7312996 -0.48801327 -0.877786 0.18504179 1.8636272 2.2272015 -2.5758803 1.2176354 -2.9930608 -0.21180286 0.24131522 -1.6887225 -1.2899883 12.205645 6.970872 7.6609254 -4.8306828 -4.854019 3.7404761 6.904197 0.38993207 -5.3904624 6.544502 -1.1244509 14.135091 -9.486283 -1.4489018 -2.8861063 -1.4987233 0.05396876 -7.4422464 4.559513 -5.5170608 -0.33249602 -2.4240584 1.4291227 -1.8847739 -4.7460523 -9.226164 -1.356752 4.8295984 3.1773303 -1.2258937 -3.7906039 -4.419472 8.614153 -2.7777212 -1.4582222 -2.15534 -2.2119014 11.243182 -6.755617 -1.338325 4.0348577 7.686061 6.1967235 0.60851276 -1.2295628 -8.4424095 1.5574174 7.0349336 -9.552294 13.298358 7.335735 1.7043664 6.2860074 6.5772996 -0.6546317 -11.651459 6.659631 11.7336 0.3688118 4.892354 1.4494518 3.2476733 6.666679 -2.3064897 -0.1590483 2.9341683 5.9596615 7.4428444 -2.2080717 -5.59595 10.331878 -7.358042 1.0533072 6.765862 -2.0295544 -7.165265 -0.72701913 -1.8319138 -2.20722 5.2212963 3.8190193 7.3471236 -3.7611217 -7.2846265 -1.1259316 -14.1865425 -3.4824479 -2.2842035 -9.098741 14.413951 5.480502 -2.3698692 -2.4447913 -2.8724287 -2.7502048 7.8135395 -3.07591 0.6473397 -2.3537178 0.2656774 4.5693054 -6.016078 2.5686398 4.590529 2.1721346 -3.713767 -1.1585504 5.732557 -1.6851858 0.19127885 3.2281575 -1.1316274 2.4417262 11.2051325 1.0100237 2.0820913 -1.6841866 -4.3589597 2.14093 -2.109459 -0.39486152 1.7878835 3.979545 5.711065 -6.0106306 1.0764389 3.7574737 4.6950855 6.4530234 3.061884 -4.8569803 2.3687394 6.02091 4.502381 1.4946443 3.9216359 3.7024753 4.0739865 2.789574 1.1714863 -4.5651617 -5.8204417 -0.6866818 5.8062267 -12.075305 -5.029419 -5.559416 -8.393851 -4.365522 -0.010614321 -5.972977 -1.1239252 -0.20179826 -2.0787325 0.5282933 4.5221033 -0.51019233 1.1955543 4.2140346 1.845787 2.7811835 1.0920781 -2.4502196 -1.3130773 -12.551932 -8.659319 -0.945932 -1.5840619 -1.6064042 3.6957695 2.7834654 -6.4820857 -1.4622146 11.189649 4.7906847 6.6103225 -0.54471 -4.64395 4.103463 6.0433345 -9.730995 -3.0865607 -5.556517 -2.6717908 -2.6131735 -6.1044235 2.7320328 -6.7564416 -2.2048786 -4.3401966 -2.5734825 4.6742105 5.80322 -2.0098014 -2.8939085 -0.8471545 5.410577 13.159119 -4.085706 -2.9123821 -3.9027762 -7.53697 -5.51974 -10.225012 -5.1443152 -4.757838 1.2357098 3.556291 -6.130174 -1.5253072 -2.266981 4.1325455 -0.27110037 0.5376722 -2.3109465 12.150635 -3.4383721 2.2657182 -10.135788 2.3969922 -0.38149756 -0.4119596 5.2458467	Tandospirone is a dicarboximide that is (3aR,4S,7R,7aS)-hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione which is substituted by a 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl group at position 2. It is a potent and selective 5-HT1A receptor partial agonist (Ki = 27 nM). It has a role as an antidepressant and an anxiolytic drug. It is a N-alkylpiperazine, a N-arylpiperazine, a member of pyrimidines, a bridged compound and a dicarboximide. It is a conjugate base of a tandospirone(1+).
129011756	1.8330599 4.664386 -3.113616 -1.5777922 -1.6239966 -6.0352664 -9.045592 -2.2456288 0.2631629 1.3150176 9.087618 -7.60844 -0.43179357 16.74976 6.08725 2.713699 8.668926 1.661518 -9.618031 8.352523 -1.8146322 -3.7720635 -3.5574305 -5.4481897 -1.7759653 -0.40677062 -3.947379 15.501208 -0.74073744 0.117684364 5.1909122 -3.0058012 4.9084153 5.6611333 3.775049 1.2368281 0.15357006 3.7727652 -0.5419125 -6.5811863 -3.3067117 3.2359731 1.6245542 -5.8563814 5.724052 -9.37859 8.658983 -10.2339115 2.8217735 3.8889031 5.381779 -5.301002 5.72584 3.5125413 0.00844609 4.8478875 -6.806846 -0.41090292 -4.657972 -2.1151118 -1.2725387 -3.9447393 -6.685688 8.991261 2.5337808 -3.6614988 1.1487246 0.7218162 -0.050412446 3.6382158 0.9020579 -1.0926082 1.2864097 -0.6081693 1.4614586 -4.1223855 -9.824389 14.701382 11.248716 6.3886294 -0.7163345 -3.739388 -0.9642091 2.2957342 1.1724836 -4.2732167 -1.5577371 -7.9892616 17.62233 -5.761919 -1.9725127 -5.0694494 -2.344617 -0.88551664 -1.8597571 4.6734934 0.081349194 1.1314418 -1.3602839 -0.8386036 2.5781715 -12.7807455 -9.837464 -3.6584346 4.6381044 5.9164186 -2.7952392 -8.770259 2.0109677 3.0177324 -4.4150863 0.11084078 -1.2463727 -0.24943767 9.84251 -4.9232955 -1.6707053 -0.38473067 5.16861 5.4193215 4.5782213 1.6979165 -1.9173002 -0.1969199 11.138847 -12.620155 9.533941 5.3577824 -5.8062844 6.411918 1.289446 1.412576 -11.02304 2.5504797 11.70992 6.7293243 2.847752 0.095797 2.7329605 8.138258 -5.1005774 -1.067741 -1.2557722 3.5656269 4.3313293 -6.2312193 -2.585811 1.6215088 -7.4498744 2.1181023 3.06876 -3.1703346 -12.707423 2.0710847 -1.8669958 1.723046 5.6588116 -0.7548315 1.6276689 -7.069369 -7.2114983 1.2490213 -3.8656862 -4.4922905 4.0281024 -4.3890815 9.991142 7.077089 -2.6141436 -4.7372694 0.6438806 2.954185 5.625608 -0.714804 -0.6242348 0.29552153 0.6512763 5.590243 -4.619651 5.107984 1.8721948 2.3622842 -8.408002 -4.951275 4.994261 -2.7383542 -4.51004 2.5526426 0.23123553 4.569286 4.097272 -0.5310777 2.9562645 0.13551545 -5.924167 -1.4622474 4.8157325 -3.7650476 0.7593416 1.0883526 6.5293045 -5.8516955 5.636211 5.3589797 4.1326303 0.8686176 -1.6690359 -0.63369185 2.7050264 5.148337 -3.1963234 2.5015707 -0.1470623 -3.358737 3.5648499 3.4615333 1.775108 0.76852524 -2.6582904 -0.46132904 8.029142 -8.834114 -5.5010204 -2.1223907 -4.9922132 -6.9287887 6.6248717 -4.6739883 1.8513302 -3.357102 6.7413983 6.3821387 5.1355734 -2.0362997 0.44838306 4.214582 -3.2443151 2.981664 -3.0234404 -2.939903 -1.3294084 -10.323446 -7.132693 -0.1336774 -1.1644206 -1.4675807 5.7368326 2.4090893 -2.7450762 -1.6226157 -0.90772265 8.472088 7.8057237 0.04838855 -3.479494 -0.13607329 4.9135156 -7.87847 0.5301303 -5.941893 -4.2746243 -3.5232081 -3.7622037 2.8387291 -10.000967 -1.9141706 -4.6067233 1.0501006 2.2647357 6.337127 2.120043 -5.640868 2.5377803 11.904511 10.476402 -6.9702253 3.1782403 3.8156738 -2.40853 -4.06833 -16.076845 -6.5079045 -11.316343 7.319559 5.257067 -7.3132033 2.9388797 -2.3164315 6.6373825 -0.2602346 1.3458514 1.1018164 10.632479 -2.3231127 3.2433386 -8.925574 0.0234164 -4.262862 2.0384893 8.049845	(S)-1-hydroxy-N-methylcanadine is a quaternary ammonium ion that is (S)-N-methylcanadine in which the hydrogen at position 14 is substituted by a hydroxy group. It has a role as a plant metabolite. It is a quaternary ammonium ion, an organic heteropentacyclic compound, a cyclic acetal, an organic hydroxy compound and an alkaloid. It derives from a (S)-N-methylcanadine.
153920	0.5322969 1.1736208 -2.6453445 -3.4797835 -4.067138 -1.0351452 -2.6740546 2.5042386 -0.5055592 1.9390762 5.0810275 -4.6944833 0.6225698 5.539509 -0.39937246 -2.9124346 5.788937 -0.83820534 -7.2757807 2.504666 -4.263819 -1.0293778 -1.7454959 -4.1606846 -4.0716476 -3.1877549 2.3528085 6.3022695 -3.3577292 -2.8442006 1.828311 0.16820277 1.2227788 8.119528 3.6850348 4.3019423 3.6360729 -0.8055141 -0.8760081 1.1741017 0.42716384 1.2795534 -0.9691358 -3.3674603 -3.3911443 -0.8882985 5.2923865 -2.5810502 0.5937457 1.8587158 4.647628 0.6518292 2.8254673 2.0307686 0.53704065 3.1400971 1.3035922 -2.3091884 -2.4524963 -3.6108124 2.3027794 -3.1378775 3.1116967 4.898727 -3.1145027 -0.6410515 3.2338748 2.9222968 -1.0514662 3.3396544 -0.55682796 3.2388823 -6.061814 0.38216266 -1.4921483 0.26380432 -3.6149588 0.89670247 5.896458 5.1101794 -1.9594618 0.04954931 0.08736556 5.4736743 1.0286819 -2.8712056 1.4316103 0.7868863 6.711187 -3.3698788 -4.3210306 -2.4753852 0.7201345 2.7311764 -1.3570498 4.7687187 2.2735572 2.6572611 0.054666147 3.0124745 1.0625044 -1.4665487 -0.9404404 1.136889 0.27275944 -0.8509467 -2.1174996 1.3517295 -1.255732 5.258845 -3.1952434 -4.1143417 -4.684256 -3.3646755 0.756778 -1.4916514 0.6457581 2.796027 1.5340855 4.113699 0.16537794 -2.0967758 -1.1351118 0.7837083 0.38841957 -3.3722684 7.728835 3.5357785 -0.062717825 5.064558 4.783237 -1.2688596 -6.8398767 2.8803802 3.8693547 -1.1531178 0.21777274 3.2785037 5.0340734 3.9848485 -3.4469013 -3.4314413 -0.53467077 2.547658 4.636372 -6.5500684 -4.592491 5.1079664 -5.208898 -0.18743104 1.1589767 -2.7291665 -6.5954614 3.5884497 -0.275588 -2.8005035 -0.030700624 2.3833501 1.9408184 -3.4216318 -1.0360516 -0.5265123 -6.2706385 -2.4996295 -0.9156727 -3.2521446 6.9859543 4.9739246 -2.8503113 -3.0258405 0.20331666 1.7955914 3.4781547 -0.005098641 1.1199138 -3.6745498 3.4258196 5.064737 -3.0471375 -0.12086707 4.4535365 -1.637824 0.3595627 1.3214784 2.2177508 -1.0119056 -2.0344741 3.3060584 -0.1392046 1.8963473 4.4184327 0.09295915 0.9631711 -3.7587123 1.9700711 0.48786002 -0.8573029 -3.195215 1.8582089 1.4653604 1.7873054 -2.2268476 0.6939365 1.8125511 -3.314825 2.930406 0.9204966 -1.6750448 4.392818 1.0661821 2.5977037 2.4807317 0.63487 5.07968 1.7916319 4.131183 -0.18678075 3.7395144 -1.1950458 2.4714334 2.056948 -5.8770394 -3.4659982 -1.1332978 -5.564227 -0.93026334 1.7999345 -2.7106893 -0.2718433 0.34946665 0.76139355 4.9737144 -1.4715042 -1.5457968 1.8470556 1.6991351 0.6132302 0.5969472 2.0761774 -1.2760149 0.36191118 -0.3465958 -0.05638066 -1.6285282 -0.22175777 1.1718578 2.5035799 1.1621962 -3.36833 -0.091976546 3.5170283 4.4951134 5.197446 0.8373556 -4.538185 -0.13041064 1.0413165 -2.0491076 2.1600919 -0.14454347 -0.24751799 0.8211975 -4.2186584 0.5223297 -1.955643 0.69649315 1.3988475 3.1453247 2.7518597 1.2649678 2.1784208 -3.0179892 0.9387459 3.284613 5.697721 -5.463335 0.09529537 2.5910614 -1.4971609 -0.92417264 -6.3441834 -0.3497693 -4.9750433 2.705307 3.2159977 -0.76377976 -1.8579837 -0.28289163 2.2916067 0.34957647 5.0858912 0.06102284 6.607588 -5.696798 -1.635803 -7.15514 -1.1649859 5.563695 -0.091561824 0.27453172	Amicarbazone is a member of the class of triazoles that is 4,5-dihydro-1H-1,2,4-triazol-5-one which is substituted at position 1 by a tert-butylaminocarbonyl group and at position 3 by an isopropyl group. A selective herbicide for pre- and post-emergence control of annual dicotyledonous weeds and grasses, it is not approved for use within the European Union. It has a role as a herbicide. It is a member of triazoles and a carbohydrazide.
29740	-0.5936835 0.058370963 -0.38441184 -0.7306717 -1.5284579 -0.4149154 0.18794887 0.72124887 -0.710269 0.47594234 0.5010948 -1.6994902 0.0020578057 0.64168274 -0.05918891 -0.039279882 -0.06134899 -0.8006313 -2.7277396 0.25062883 -2.1159265 -1.1604791 -0.4320444 -1.5714662 -1.2905358 0.111253224 -0.43394232 1.9466686 -0.048744638 -1.1456872 0.30361262 -0.81155443 -0.472911 1.179095 1.7698299 0.8334651 -0.5928245 0.6302477 -0.479374 0.40638974 -0.51462746 -1.4918857 -0.5728519 -1.0659091 -1.2820852 -0.096354626 0.99436355 0.013445415 0.19797218 1.2400944 1.3496209 0.14811906 0.78075635 1.3704084 0.171314 0.3468644 0.84514153 0.11023495 -0.010696301 -1.234375 -0.27752727 -1.5727856 1.1337327 1.6901948 0.05239386 0.11646289 1.335382 -0.4569172 -0.07176136 0.5497601 -0.040650547 1.3953882 -1.4681221 0.035660923 -0.9158951 -0.110042945 -0.14102922 1.0221174 1.3563735 0.9595008 -0.8518377 -0.025740594 -0.20712483 1.1511267 0.50017995 -1.6231009 0.7519329 0.2138429 2.5901072 -0.4257803 -0.46515995 -0.9082323 0.13840419 -0.6708289 -0.068201154 1.5723144 0.12406798 -0.0069004744 -0.038358346 0.7391526 1.1012132 -0.4063686 -0.9750444 -1.058437 0.025687046 -0.10095424 -0.4657522 1.2136328 -0.3976196 0.8443747 -0.9078785 -1.0471761 -1.3148277 -0.19961055 -0.24766004 0.107153505 -0.6362772 0.66999435 0.9359507 1.2312858 0.10368532 0.30952233 -1.125392 0.37701863 -0.12069974 -1.2888604 1.2571032 1.5553176 -0.7268103 0.49440545 1.9934168 -1.2330601 -2.1882696 0.46941 1.0496234 -0.21825828 -0.035486165 -0.081477754 2.3376706 0.0965413 -1.2685641 0.32722333 -0.80249655 1.0836005 1.6142025 -2.1209064 -0.9478584 1.4586973 -1.2025827 0.08981481 -0.3258001 -1.0118327 -2.5317411 1.3127353 0.27757087 -0.2398214 0.62547004 1.2493767 0.5738092 -0.5322304 -0.32274032 0.013059425 -0.41999343 -0.9747464 -0.1307607 -0.40621156 1.3893007 0.68436575 0.12474562 0.7707713 -0.0866029 1.7324392 0.4162095 -0.78861195 -0.09504122 -0.79784524 1.3766441 0.90563977 -1.3908052 -1.5368937 0.45094022 -0.051912367 -0.6106497 0.20720397 1.112825 0.5924915 -1.141362 0.9658496 0.49959767 1.1236963 0.98010147 1.6043539 0.15223278 -0.8028074 0.44594544 0.092709854 0.89519 0.42422226 0.6320807 0.39344046 0.18636738 0.14606269 1.3773147 0.63322514 0.24021238 -0.62305623 -0.29075986 -0.7625115 -0.20339797 0.18795654 -0.10792188 0.43059123 0.080949485 0.06629795 0.9370935 0.36487785 -0.7819921 0.5330356 0.8906925 0.31253374 0.58421326 -0.26772153 0.07041642 1.0084201 -2.143324 0.30510086 -0.41310722 -0.08304128 -0.19158073 0.43819773 1.0242355 0.85708225 0.07998685 -0.13778901 1.1199532 -0.89154 0.3990053 0.4807527 -0.30348784 -0.3682262 0.020463914 -0.31155083 0.31726688 0.51764405 1.1838353 0.25513434 -0.101126604 -0.18246743 -1.3093178 0.38197702 1.0488588 0.38357836 1.2808244 0.9828664 -0.2401191 -0.19086537 1.0128194 -1.2129403 0.22883768 0.08062458 0.2174546 0.02348946 -0.49835765 -0.23591024 -0.07328355 0.5558715 1.0475299 -0.50582504 1.4554205 -0.72123605 0.30077934 -1.0449252 -0.48915273 1.1778212 2.3709993 0.17868614 0.20097317 0.36476704 -0.30669883 -1.3904374 -1.5719495 -0.26095945 -1.5499701 0.506079 1.7472284 -0.5371316 -1.2365198 -0.05946381 1.0492408 0.58259857 1.2194216 0.18485647 2.0494483 -2.1893969 0.061201423 -2.0614777 -0.07776874 1.0185136 0.6502087 0.39430797	1-bromo-2-propanol is a secondary alcohol that is propan-2-ol substituted by a bromo group at position 1. It has a role as a human metabolite. It is an organobromine compound and a secondary alcohol.
31348	1.9715996 0.22566181 3.0537848 -2.247407 -4.6273766 -5.7190056 1.1623888 2.828238 -0.24887961 4.899609 1.328914 -0.6225716 0.28527862 -3.1945126 -1.90068 -2.8721385 2.5583975 -1.2262306 -2.4039137 1.5980657 -5.8008533 -4.3257356 -1.851276 -5.711638 -2.2193992 2.0509195 3.0063295 4.421343 -2.0519545 -3.9365036 -4.460356 -3.7291203 1.4125942 3.937139 1.449848 2.2954907 1.6165401 4.4750395 -0.18543285 8.564501 -3.3800442 -1.7509587 1.8135751 0.1610226 -3.0486803 2.1773846 1.8147466 -1.038063 -3.2301514 0.07706071 4.621674 0.9348674 3.8280728 3.4292898 3.7513576 2.855773 2.4936602 -1.1904556 -1.1619105 -0.8024599 2.6766355 -3.4562979 0.5029769 1.2201707 -0.55072075 0.63480985 2.3532717 0.2765215 2.4366333 -1.5017508 2.3219862 2.7384205 -4.874153 -0.7455482 -3.1916585 -1.2014703 -1.6258818 -1.2868999 0.34579995 0.3723881 -1.3179181 -4.3126597 -0.8360999 -0.080457136 2.4034033 -1.3746841 -0.71406454 6.4207945 -1.1501365 1.7612203 -1.5739864 2.1201541 -0.8532474 2.1029038 -3.1008313 1.3904427 1.6769108 -0.50839114 -1.020069 -0.072898455 2.7510276 -0.035685364 -1.1270498 -2.1535895 -3.8021932 -0.9102935 -1.6250308 0.06085922 1.8863497 3.126549 -1.7751496 -0.28128034 -3.6406982 -0.7951919 1.2849047 0.72227407 1.2787845 -0.6043749 1.7268416 0.9097786 3.8817286 -1.9871628 -2.4405897 -3.1706717 -1.497231 -2.4252996 2.7237215 3.724477 -0.033399165 2.762001 3.0079215 -1.7310231 -3.9267788 1.6986208 2.7068775 2.1542327 2.050842 -0.019587174 7.9302716 -0.29357886 -2.1863542 -0.43925482 0.36831087 5.131317 4.838202 -5.8088274 -0.47722387 3.3068948 0.13253723 1.3280569 0.40431118 -1.837457 -3.9503548 -0.8776835 -0.51630497 1.6422083 3.4332614 1.7865125 3.8911111 0.9335618 -5.868487 2.20038 -1.6083543 -3.7586443 -1.0549517 -4.925916 4.9751515 3.4412723 -3.7730665 1.9535196 0.83015877 2.3869593 2.0309403 2.3482316 1.7206208 -2.094422 4.938466 4.7042913 -0.09924713 -2.7759137 5.1179433 -1.1201905 -2.986872 1.5658603 0.7777926 -0.9283887 -3.6989264 3.0015624 0.689142 2.8202813 5.8288364 4.582739 1.5300242 0.45755273 -3.0951986 3.5361395 3.617872 1.0998172 -0.23108478 -1.6004658 -6.017255 -1.6367656 2.8928118 5.2121387 -2.2266655 -1.7165443 2.8580627 1.3993005 2.2953074 3.061894 0.51520765 0.04307289 0.046214446 -0.43508416 3.4821947 -0.8830504 -5.5172243 -2.5843954 3.0007837 1.57254 0.8352592 0.42776307 -3.2452867 3.2634275 -6.027622 -2.8348384 0.8377564 2.915454 -1.8132094 -1.1092019 1.9177119 2.5701663 -2.7918813 -0.64432573 1.3583539 1.0052587 4.4911876 -2.1262991 -1.0583404 0.21539849 3.472711 0.7128298 -2.298798 -1.1252111 2.7945888 -2.125597 0.47971532 2.5214062 -2.8803637 -0.7991617 5.524305 3.0381398 -1.0303075 2.1739671 -2.308107 0.4445485 3.3500345 -2.5120668 -0.076946184 -1.084897 2.173342 -2.002408 1.454714 -1.2476791 -0.16474581 0.73557806 0.59294313 -1.1917338 3.6037498 -1.6143199 -1.4743602 2.436731 6.2325544 5.6455617 3.8635426 -0.28760377 0.32585293 -1.5024043 -4.9223447 -1.6130328 -3.7252963 0.010558873 -3.5633824 -3.8553581 2.8348203 -2.6391234 1.1305358 -1.9859263 2.0899055 0.24023628 9.213873 0.3931314 3.6909032 -2.8972378 -1.4749726 -4.894247 -0.6907489 2.9893186 7.0506787 1.8807716	Citrate(3-) is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).
10935908	-1.276248 4.7414775 -1.7471753 -4.8401194 -0.11721921 -4.4782305 -6.722377 2.7555468 -3.376402 2.219774 6.566885 -6.200683 3.034393 7.2459283 3.5146732 -2.699507 2.4904091 -0.3229108 -10.756435 4.8683224 -3.7806592 -3.2792356 -0.07237965 -6.6362605 -1.7068404 -0.37535256 0.40446907 8.968429 -3.3692029 -6.0703087 0.98234427 -1.9427922 2.5057232 5.764586 0.14513093 6.4672284 1.8923119 3.824222 -1.4167194 0.7699392 -2.119438 4.639021 2.205485 -5.826724 -2.1346784 -4.407463 7.421366 -3.527101 0.023188993 5.1096196 7.5754843 -1.6569059 3.2195168 3.0780554 -0.060606264 -1.364222 -0.22016588 -4.2100344 -4.5204506 -1.0191684 -1.8088267 -0.7677323 0.39665908 3.3472576 -2.1568604 1.4488212 0.05223907 0.8664727 0.16177003 2.7981138 0.43075046 4.63643 -3.7985842 0.5287847 -2.907946 -0.10041043 -5.847971 4.6263356 6.5157776 8.493764 0.009523168 -2.6240082 1.4620497 1.1815944 -0.7992524 -2.88303 0.84545624 -1.6158845 8.809192 -1.1321106 -3.9139533 -3.8525093 0.7095088 2.9395154 1.9980828 3.4788384 1.4685998 1.2282823 -4.592476 0.4597116 -1.6783446 -5.1725016 -5.221182 -3.1257787 2.5437484 0.5062982 0.11963312 -7.3821545 1.7391204 3.3761206 -2.9674485 -5.29185 -6.624458 -2.2279804 5.563712 -3.1259274 4.778105 2.6312084 -0.6672489 4.2431765 2.1751 -0.8447077 -3.4288092 -1.667554 7.096353 -9.021968 7.1097455 4.6410956 0.31902492 3.2131796 7.1624565 0.7990833 -8.272513 4.376244 5.227955 2.4352114 -2.758977 -2.1148129 4.5474916 5.6638384 -3.222481 -1.3397973 -3.1452017 2.0111904 9.586532 -10.832835 -1.0886985 2.4355354 -6.8623986 2.3207123 6.0503335 -3.7756226 -11.740466 2.9251251 -0.31779808 0.17358246 3.9503503 1.7415143 2.5099547 -8.178259 -4.358952 -1.3637036 -5.211011 -4.1668153 5.773774 -2.9775677 9.141008 6.808144 -4.194494 -2.2139804 -0.13370903 0.96267045 6.16729 -0.35515577 2.274399 -4.9169827 6.1282835 3.9588554 -6.2102113 -3.0376008 7.361043 0.28092274 -3.9715583 -0.43684947 3.876494 0.27944988 -6.6074862 3.7759979 -1.210107 2.2055829 5.122886 -0.6424393 -0.4924997 -3.1652637 -3.4430578 -2.7644868 0.72322476 -1.7273647 -0.17419365 -0.92485493 -0.29592925 -6.873575 1.9623494 3.780438 -0.93582237 0.3157762 0.09842132 -1.1870785 6.6447988 3.7294316 -1.4572756 6.1820135 1.933029 1.2975805 3.094501 1.835747 -4.0318303 5.4628134 1.2807095 -2.7973812 3.6251388 -6.2144303 -7.2998714 -1.2324448 -8.564428 0.5017318 7.275653 -0.9187283 -0.4709203 -2.3127623 2.412102 10.66007 -0.87663066 -4.113658 -1.2487354 0.60074776 -1.5990877 -0.04279369 0.8912295 -0.25376514 1.7740905 -1.9048603 -0.93887186 -1.3472483 -0.4322904 -3.2681155 3.1236668 0.09964299 -4.443527 3.3304214 0.18669027 5.8366623 5.2089562 -1.4854456 -5.1257653 -0.3430093 2.8861918 -3.6483715 0.87347406 -5.370086 -0.3954401 -2.5437698 -5.6345344 2.5463216 -5.2236257 0.10206913 -1.7497102 1.3622272 0.0688681 3.430922 2.1253035 -2.744704 1.3968935 5.943814 9.954069 -6.4631248 3.1570332 4.765725 1.0662032 0.08094653 -8.057839 -6.526062 -6.447356 7.199501 5.385299 -2.0772104 4.628003 0.9457292 5.298099 -0.8725414 3.394529 2.2493455 7.2745495 -5.321232 0.8986884 -5.338497 -0.361498 2.2389777 0.006160684 5.434335	2-{2-[(2,5-dimethylphenoxy)methyl]phenyl}-2-methoxy-N-methylacetamide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of {2-[(2,5-dimethylphenoxy)methyl]phenyl}(methoxy)acetic acid with the amino group of methylamine. It is a monocarboxylic acid amide and an aromatic ether.
71316501	-0.55723244 3.4930923 -1.7353164 -1.4892691 0.1904563 -2.1629047 -3.050732 1.9567229 -2.6576176 2.8684022 2.9870842 -4.404019 1.8219496 2.000965 1.864341 -2.269994 0.36088207 -0.3205675 -5.134123 2.5834284 -3.0086508 -0.80894595 -1.5337055 -3.1535468 -0.9449942 1.3317823 -1.2521901 3.6013267 -1.6846501 -4.4138045 -0.7830113 -0.59960175 0.9538932 3.3629649 1.2797134 1.3914607 0.46809548 1.6423602 1.9404567 0.457563 -1.7662499 0.48556134 0.17635956 -1.8145546 -2.6499321 -1.4735813 3.363859 -2.2607615 -0.8179004 1.5250548 3.2982378 -0.5974687 2.2609527 2.6712217 0.80566657 -0.8166573 -0.8486585 -3.6546233 -2.6773582 -1.1477948 -0.4988557 -1.9109061 0.74083775 2.2816384 -1.78126 1.4089512 -0.09432092 0.07519258 -1.5871307 1.8977789 0.11999416 0.9127472 -2.8684642 -0.97029436 -1.760878 0.5499785 -2.5108583 2.015104 2.2816966 3.8035727 0.42665035 -0.72421527 0.89671564 1.719448 -0.46957913 0.09495669 1.0390849 -1.2709897 3.0463767 -1.1107674 -2.3223944 -1.5715725 -0.06806487 0.17540795 0.13023758 0.39431214 0.7382432 -0.6762831 -1.6696514 -0.21580788 -0.570019 -1.2894152 -2.2680407 -0.30854735 1.2813358 -0.3217906 1.7165744 -1.4998451 -0.7845033 2.813046 -0.8369829 -1.3134086 -2.8841655 -1.1637083 2.0561936 -0.676233 3.1434994 1.5066289 1.6828456 3.0717103 1.0159972 -1.5408301 -2.597124 0.3005416 2.930594 -2.9866436 4.560326 2.6996756 1.2756122 1.5249969 4.876743 -0.20440671 -4.308022 2.5181224 3.419354 1.3695009 -0.8946398 -1.5197726 2.7923987 3.4933214 -0.4862548 0.28643954 -0.5743694 1.7774515 4.00224 -3.9492369 -1.7349106 2.204631 -4.2276 1.584148 3.6510837 -1.124199 -5.554687 0.63607985 -0.94111055 -0.84221387 1.997556 1.217934 1.3943832 -4.1721287 -1.218484 -0.5674759 -2.5745928 -1.3705881 2.5131576 -3.4074886 5.275099 2.6025827 -1.9513252 -0.5697533 -0.96149886 -1.0628082 3.0978563 0.319665 1.6430266 -1.81879 1.7932286 0.55138266 -1.24125 -1.3573083 3.0017257 -0.2883129 -1.4277055 -1.4138082 2.6777437 0.3667025 -3.8308063 1.7604792 -0.25803688 0.6538112 5.1216726 0.5341668 -1.1216038 -0.9599754 -1.9792616 -0.82257956 0.45582414 -0.09450561 0.937986 -0.7434795 0.84235066 -4.8041344 0.628856 2.328487 -0.84610397 1.578648 0.749298 -1.0067682 3.0866532 2.3909883 -0.6284944 4.2647233 2.9254897 1.069486 3.3142471 2.2815614 -1.7837012 2.2757337 -0.26879042 0.16732046 1.601689 -5.4855704 -3.3294535 -0.3774867 -4.804685 1.162672 2.0440214 -3.0964582 0.47754222 -1.5654953 0.40945336 4.0475917 0.46494573 -2.4285982 0.15946807 2.3177938 0.75267506 0.34106278 1.9418236 0.29615754 1.1243677 -2.2681494 -1.9305134 0.9526012 -1.159595 -2.272545 3.8930552 0.17427783 -2.4603367 -0.05773568 2.5683928 1.3494567 2.7907565 0.13000509 -1.2940018 1.5217816 1.656392 -2.2685847 -0.3214146 -4.0526857 -0.093657225 -0.91586584 -4.0073185 1.4601961 -1.3042351 0.21579146 -0.19536625 0.8364346 2.2466347 2.1867602 -0.90264666 -0.54111004 2.2787342 3.5115058 4.393433 -3.780346 1.913132 1.9647316 0.118098944 -1.206674 -1.6970096 -3.1202412 -1.2447562 2.481007 2.5404727 -1.9724355 1.5163484 -0.5528007 0.9663258 -1.451826 2.6173935 0.84636945 1.8867477 -1.8507501 1.756187 -2.2256734 1.4197867 1.4868109 0.20495614 1.9004933	Ethionamide S-oxide is a member of the class of pyridines that is the S-oxide and active metabolite of the antitubercular drug ethionamide. It has a role as a human xenobiotic metabolite, an antilipemic drug, an antitubercular agent, a fatty acid synthesis inhibitor and a leprostatic drug. It derives from an ethionamide.
160799	3.1206136 2.8300076 -2.711691 -1.8892648 -3.5990903 -1.7607847 -3.7926078 -1.19945 0.2922538 4.3557606 2.740258 -4.2167873 -0.49532118 9.109245 1.2631967 0.28692797 4.8779807 -2.218258 -5.7211757 4.298977 -4.6373343 -5.2169414 -5.3467135 -0.44334778 -4.675023 1.5515159 -0.2672623 9.449467 -0.06416453 -3.724324 2.2017329 -0.10436867 -2.348822 3.7085888 7.691194 0.37598056 -0.6153859 2.6581476 -4.411511 0.17959963 -2.9748485 1.5123883 6.21899 -2.2960534 -0.18237172 -2.873466 2.5510385 -1.9039054 -0.18713234 4.184838 4.3383627 -3.377952 2.3276637 -0.80955696 1.6129764 3.950261 -0.16853468 3.2399952 -1.3233074 0.2495665 2.445736 -5.2711973 -1.266085 7.475831 -2.061561 -0.81614816 1.5292224 4.3041863 0.1663262 -2.2904654 -2.6176562 2.6612263 -4.392156 -2.9112058 2.3332713 -3.008215 -1.4259062 6.517073 3.870865 4.718808 -1.8210628 0.33062473 0.52153194 5.3858533 1.5229963 -5.0360694 3.489444 -3.2816572 9.454905 -4.438087 1.3123088 -0.8892502 -1.9683809 0.5549947 -2.1962318 5.0778384 -1.5861275 2.9628978 -2.650801 -0.3995014 1.4777323 -7.5594697 -5.046322 1.0784541 4.318208 0.99868387 -3.4401634 -4.119605 -3.8440874 3.1451168 -3.325637 0.3006715 0.770636 -0.92917013 5.053655 -3.0917187 1.2728869 0.4660434 3.0121202 4.266296 1.0733533 2.1192918 -1.8851054 -0.3318223 3.9583197 -7.316956 6.28266 2.5624132 -1.862126 4.4264503 4.168052 1.34353 -7.8766413 1.0816312 5.4550433 2.1091602 3.1771345 3.275008 5.783273 4.5981607 -3.943864 -0.16264695 -2.8475242 1.2231771 0.025464654 -4.20145 -3.0738788 2.6156719 -3.1223874 -0.2421771 -3.3091624 -2.1937513 -6.422704 2.7520695 2.5968478 -2.5157993 2.930533 2.530652 2.1429222 -3.0235038 -2.7788906 0.8053644 -4.032504 -2.8871703 -5.196276 -0.87674755 4.478197 1.6895833 -2.1252985 -1.8394115 -0.76828927 3.7413418 0.8673488 1.2958335 -2.8895757 -2.5309167 -0.314964 5.5565896 -1.7353973 0.48115826 -0.5234455 3.7332494 -3.4629486 -0.4967753 2.8655274 -1.8449655 -2.5697012 2.060711 0.7439259 2.692177 3.492691 3.6841161 1.782929 -3.641924 1.9320949 -0.80254304 2.776958 -0.40451872 1.9336531 3.1244922 2.6995306 0.15753004 2.8791683 4.1530175 2.2254817 2.581716 2.654546 -1.2518079 1.2427247 3.5706687 1.2112403 -1.5149176 -2.7112556 -2.3013663 0.11955153 1.9339364 1.1776962 -0.91055703 -0.48204994 -0.27095208 1.5165491 -4.20947 -2.1009908 0.35392833 -0.95794857 -3.7947989 -2.0261364 0.11253514 -1.1050147 2.6368167 1.3925719 0.35992777 3.1362956 -1.9905536 2.7538972 0.7445055 1.1810699 0.43496433 -0.09423067 -4.9182386 -4.3117085 -0.41330525 -1.2332988 1.7037752 -2.5186565 -1.0314298 -1.5486403 2.5623906 -1.5268534 -4.2034802 0.9066928 1.266751 -0.24477233 2.8389502 0.3433572 3.008754 2.7535996 -1.6005106 1.526639 2.1688137 -4.371602 2.2237568 -4.0623503 -0.70285386 -4.101759 -1.424253 0.97291076 -1.7653661 1.6058596 0.69518054 -0.5144322 -2.6156988 -3.8243992 3.241543 3.4536717 -3.366594 0.65502477 1.0667145 -0.89861345 -4.2586346 -6.6020246 -1.7084768 -0.6788689 2.9637344 1.1939015 -4.9429765 -6.5858626 -0.382937 4.6372437 3.1034944 -0.059272826 -1.6553633 7.8136806 -2.0242038 -3.9270499 -8.302872 0.4324245 -1.7965754 -0.7921287 3.7747447	Tau-cadinol is a cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10. It has a role as a volatile oil component and a plant metabolite. It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol and a member of octahydronaphthalenes.
8139	1.1653541 2.0694706 0.91158545 -3.9729087 0.5004305 -2.8384051 -2.032192 2.2368662 -3.3295681 1.8768382 3.6805873 -5.0380316 1.1703559 -1.1933815 -1.2620502 -2.6897748 0.25180602 2.723895 -5.3790555 0.23937201 -2.4240706 -1.7465659 1.1585441 -6.9424505 -1.4178089 2.9893901 -0.13910255 4.6913786 -3.322902 -3.332821 0.68863416 -3.0833821 -0.5948259 4.1764827 3.4208968 3.396906 -3.4853182 8.066848 -0.2986863 4.559517 -1.245793 -3.945267 -0.30533087 -1.8652711 -5.2087326 -1.1505632 -1.5042748 1.5542243 0.22134793 4.165285 4.149679 1.5727172 3.1667843 3.793305 2.3029923 -3.3088057 1.4169892 -2.0187159 -0.29240918 -1.9483882 -1.6222825 -6.215581 0.21215573 7.657357 3.1372938 -0.04157245 -0.47159842 -0.56547815 2.6454232 -0.52433056 -0.51321256 -0.6962166 -3.000369 3.400333 -1.1221987 -0.47379908 -1.5100577 3.9362283 0.61647224 1.4487426 -3.966142 -1.6917198 -0.4465951 4.3588424 1.9408537 -0.259984 1.0865082 1.1486274 6.898117 -3.3688066 1.2631375 4.4808016 3.4072795 0.29460967 0.8666296 -0.08695656 1.5851338 -0.072887614 3.9140487 3.2475145 2.7211187 1.5126806 -3.0282185 -0.8039228 -5.228147 3.7378645 1.3822635 -1.0752268 1.6005675 5.8191347 -2.6287189 2.684242 -5.121456 -0.87306845 0.50019634 0.072710104 -0.10505535 2.2329867 3.1360705 4.2437415 6.666347 1.8766978 -3.4706616 -0.6757028 2.433271 -8.63949 4.325336 4.9815865 1.503493 3.9885113 6.7478914 -3.8892848 -3.0106933 3.5548697 3.8488195 -0.7943678 2.6392968 2.670071 7.9183536 0.86745244 -4.436845 0.74135256 -1.2243159 2.030314 6.5260534 -8.69653 -3.3150225 5.8963013 -4.5424905 1.714248 1.60062 0.26504952 -4.441316 2.2295759 -3.051038 2.183947 3.560304 5.944701 8.924971 -1.1230417 -6.9413137 1.0428244 -3.3842294 -4.364389 4.4816236 0.09835835 4.3052225 6.360573 -3.9816012 4.333689 3.3035853 5.725375 -1.1501461 1.5851215 -1.1879201 -0.5560776 7.9222064 3.7524781 -6.9599566 -7.533854 1.480967 0.7188908 -2.552805 1.2395946 4.4287934 1.9718806 -2.5578997 1.1429144 2.9106271 5.2694006 0.9838823 6.8994803 -0.93490785 -0.7350956 -0.41891125 0.09920359 1.7444623 3.887032 3.0484445 1.1930023 -4.115221 -0.22617452 2.1298635 2.8598235 0.5533437 -3.8938074 0.90351856 1.28807 0.17708825 1.6648163 -3.0249448 -0.56262517 3.0076022 -5.709758 0.7455707 -0.5256093 -4.605031 -1.0627937 4.923411 -1.5472481 -1.5606186 3.4012942 -3.3414974 3.2605476 -10.39333 1.5534524 -2.0782304 0.7213623 -4.1803513 3.2858577 0.9317759 1.5914054 -3.7825227 -3.5730891 0.6731106 1.4841223 6.239363 0.011756882 -2.6670353 0.6631231 -0.5423502 -0.99645543 2.0661314 -1.1841689 0.87709594 1.0920352 2.224109 -1.2712802 -2.6314387 3.637955 3.148577 -1.0688713 -1.172651 -0.055348836 1.3821774 -1.2548738 3.0812628 -3.8240263 -3.7237563 -2.9033241 0.83817255 -3.682476 -0.817871 -2.2757056 3.5242195 -0.009688675 -0.33985603 -3.8438106 4.229061 -1.607796 -3.01055 -3.0261152 2.0128293 2.2614655 0.32047907 5.2756977 -2.2789528 -2.2763252 4.4159513 -2.384642 -4.694333 -0.45649967 -2.6468596 -0.89964724 5.088588 2.4203346 2.1705368 -1.2024755 3.775752 2.4138956 5.7854276 1.720962 4.3976746 -0.55443835 1.9513618 -4.794195 3.0642865 -0.5983921 2.3564155 4.2618146	Methyl laurate is a fatty acid methyl ester of lauric acid. It has a role as a metabolite. It is a fatty acid methyl ester and a dodecanoate ester.
47751	-0.9022071 6.199532 -0.0092149675 -0.84478325 1.3758183 -9.640086 -3.4734085 2.7806106 5.427443 2.8713548 2.3937082 -7.234553 -3.979414 7.5811357 1.4618264 -1.9726331 2.5789146 -2.5244143 -14.214221 5.014755 -3.7788746 -5.400857 -7.104078 -2.3847687 -4.7882338 0.86376804 -1.6126734 3.2721405 0.5319461 -4.621332 2.0026274 0.75220335 2.5312548 4.38219 8.744252 0.01514744 -1.0598907 3.4784713 2.5133915 -2.6295142 -4.3199873 1.5541067 -1.6172295 -0.083555475 -4.12114 0.018319145 0.93087447 2.1723986 0.20168838 6.444496 4.4171677 -1.3399429 3.9949925 2.2233906 5.105537 -0.16318959 -1.5897381 -0.5171616 -3.1248403 -2.8771563 1.4329966 -3.0043528 2.3286397 2.0842867 -4.1310234 -0.903643 1.4957256 3.1361246 -1.1487092 -0.24709746 0.534815 1.4676466 -5.272017 0.8912606 -1.1973891 -0.90247697 -5.527392 6.0625296 1.2481265 2.7878118 -2.5118144 -4.566537 0.2257692 3.1072826 0.51403517 -0.087539166 5.291887 2.0873723 3.9110332 -4.4584403 -1.7306494 -2.7634337 0.8556153 0.040717095 -1.5671741 -0.99431807 2.7558 1.1135867 -0.94722944 -0.98489904 1.4886808 -0.116300926 -6.939533 0.38608322 4.895741 0.085703634 2.5523894 1.3366181 0.31458193 3.8887193 -4.2869153 0.1700834 -0.42870992 -2.8900242 8.547951 -4.0289817 -0.44458988 1.4727808 6.751585 5.0831056 6.0569034 -1.2410388 -9.224015 -0.8561672 4.8273826 -6.629199 10.691577 4.236079 -3.7417853 5.778719 1.4977056 1.9257538 -6.432233 6.8596005 12.415714 1.8464876 3.2709513 -0.33028334 7.938899 7.174269 -0.99361604 -1.8592051 2.869476 3.9784377 10.371819 -2.5013106 -4.362036 9.344956 -8.299381 1.0073946 6.98615 0.4630202 -9.3200035 0.4650049 -1.6312476 2.5471568 9.231127 5.0814056 7.5488334 -4.7051997 -4.929829 -1.3808839 -7.467562 -2.5591784 2.2706406 -4.469569 15.095533 3.5814931 -2.745623 -1.2128434 2.149304 0.3370266 6.2678847 -3.557258 1.2469885 -0.6652622 4.338174 1.9511328 1.4780315 1.896378 -2.9576404 -0.13263601 -2.1612275 -2.405735 4.369792 -2.7258592 0.8447884 -2.7281084 1.1404698 -2.9037867 7.1614914 0.15846127 -0.07251468 0.9815214 -1.8225948 3.8164978 -1.2584567 -2.2764268 -0.089136064 -0.32117218 1.6934928 -3.118826 2.6319962 5.6610713 2.1925755 1.4895735 0.35256374 -3.4541438 3.591764 3.2506952 1.8100781 2.3564782 -0.9708605 3.7606452 -0.9846629 6.1264453 1.2088649 3.1579797 0.059628904 -3.068757 -0.521615 -9.348923 -2.1170323 2.2657049 -4.2806683 -4.835921 -2.7524037 -3.5684257 2.591579 -1.9064679 -0.3307659 2.7298257 0.8414799 0.7464814 -1.7830247 1.1785544 6.2491107 0.18283752 -1.894829 -2.2368848 -0.35967854 -4.811162 -3.6452456 -0.15027614 3.0743146 0.35363552 1.7006155 -2.617643 -1.2100995 -1.6895621 4.184616 3.404523 0.4235422 1.8395226 2.3323088 5.2894526 0.32826242 -8.8044405 -3.1048365 -1.238171 -3.128507 -2.441205 -0.9641981 3.020534 -0.038763486 -1.9776292 2.2118437 2.7638168 2.147793 1.0003302 0.34087217 2.5128145 2.202075 0.068790644 9.2663355 3.7142258 2.9502735 -3.614743 0.9113843 2.044097 1.362394 -3.5304468 0.2640034 0.080149055 4.0001473 -4.9632673 -2.253876 -3.0516434 3.4713674 -0.9811219 1.454215 -2.0209348 8.326483 -2.3160675 1.610597 -6.435963 -0.5182519 0.09483364 0.2711404 1.4540228	Fazarabine is an N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-arabinofuranosyl residue via an N-glycosidic linkage. A synthetic analogue of cytosine arabinoside and 5-azacytidine that incorporates structural features of both compounds, it shows good activity against a variety of transplanted tumors. It has a role as an antineoplastic agent. It is a N-glycosyl-1,3,5-triazine and a nucleoside analogue. It derives from a beta-D-arabinofuranose.
70697828	0.95422584 1.7929838 -0.37467822 2.1352472 -1.8718467 -1.5354732 -5.5429964 -2.1646247 0.23138125 3.8681755 1.1337979 -0.81068206 2.7356267 1.0510803 -0.05639223 -4.4833007 3.4468868 1.5089552 -10.883334 3.5163658 2.8525584 0.8702266 -4.0712814 -3.1706257 -3.8799644 0.93124473 -1.8989094 4.186467 -2.2127092 -6.875327 0.03791658 -0.2871291 -0.5674931 5.5123434 7.177136 -1.7773607 -1.9767253 4.513763 2.7376738 -3.2644444 -1.7661139 -1.0451715 0.75920194 -0.7234652 -3.8115847 -1.8162712 0.70297205 0.79747194 -2.1681998 1.4986035 4.8724546 -0.111225255 2.8250659 3.294293 -0.4052256 -0.51631695 0.56290954 0.23861662 -0.519832 -2.9539044 -1.4945263 -3.8227026 -0.61965215 6.422711 0.31583002 1.0999479 1.6793971 -1.1276181 0.02029505 -0.65403205 1.969932 3.6553557 -2.65909 1.0459343 -3.882368 1.1768805 -3.3684435 2.4542725 -0.1141014 3.7722702 -0.7532802 0.08922942 -1.0342975 9.350727 -2.214194 -1.986079 3.4698062 -0.40043235 4.159794 -1.4128158 0.19856526 -3.1978443 -1.0372356 -0.561149 0.20680515 -0.3231309 1.9550328 -1.6619462 0.13957319 2.2417655 3.737675 2.1003284 -1.5997982 0.62939715 -1.4988179 3.571902 2.4209013 0.021185886 -1.7308972 4.0112014 -1.87318 1.6877669 -0.71571845 -4.758736 2.6651325 0.90824777 -3.024516 2.2037935 3.1385121 3.4791749 3.3414452 -2.0967937 -0.6370738 -0.08350418 3.0569763 -5.2583776 5.081254 3.0566912 -0.64626753 3.4547687 1.2272581 -4.027536 -1.6924244 1.8209891 4.0530577 -1.3635961 1.4693592 -0.23181559 3.300945 2.210325 -0.74926466 1.2765557 6.701565 0.74058604 5.2730894 -1.9534359 -6.488038 5.724909 -4.325931 -0.887485 0.6854124 -2.3716624 -0.7008639 1.9603404 1.4578445 2.0023592 -1.1273613 5.9148903 2.3595402 2.3676434 -2.415658 0.78707576 -0.64294523 0.6357034 1.4605058 -2.108018 5.815237 3.7090874 -0.32192463 -0.4540243 -1.1939433 3.8942587 2.1012623 -4.088711 1.0266858 -1.0501084 6.2258825 -0.44722447 -3.5258262 -1.9623615 -1.8473256 1.921913 0.84341234 -0.50490725 1.020442 2.1038826 -2.553774 -0.9878173 2.3467913 1.7549655 5.289678 2.2227013 -2.99638 -0.35863402 0.5924957 1.8679445 0.4699696 1.740723 5.820654 -0.80404514 2.3800173 0.51976246 1.7410861 0.720954 2.7639446 -2.0874567 -1.7590276 -2.445975 0.6707065 -1.0576382 -0.88751733 4.0081096 0.32957444 -2.2733119 2.7979333 3.0243683 -0.7942625 4.1107264 4.16428 0.3830784 0.43912733 -1.2640505 0.9414938 0.004572876 -3.005006 1.3808812 -3.055815 -2.3359463 -0.43349022 4.4374614 -0.6839421 3.8021288 0.002817803 0.6039428 -0.10447657 0.5272125 2.4023542 0.91585 -4.7510552 -3.207218 1.8556081 -4.3281074 0.93841183 -1.4237766 -1.1367339 0.58356845 2.3251257 -3.9320827 -3.430749 1.2323896 0.11366418 0.42331165 3.0067818 2.47458 3.256944 1.4215401 2.6382487 -4.5600986 -2.5486176 -2.7583842 -1.6381211 -0.1636584 -1.7797692 -3.1812384 1.6767588 -3.1667728 4.162757 0.8465313 3.4202516 -2.4281454 -0.9509949 -0.8039607 0.57869995 5.9924965 6.3020267 2.0622377 0.9806333 5.1631837 1.7805057 -1.3420277 -2.249844 -3.3338656 -3.413271 0.34601367 3.3913906 1.2094419 -3.562992 -2.356574 3.5422819 2.4787753 2.9460218 3.014049 7.1428275 -0.8880754 2.6173003 -4.028859 -0.28422526 2.3772755 2.6011593 2.399889	Trans-2,3-epoxydeca-4,6,8-triyn-1-ol is an epoxide substituted at position 2 by a hydroxymethyl group and at position 3 by a hepta-1,3,5-triyn-1-yl group (the 2S,3S)-diastereomer. It is isolated from Trametes pubescens and exhibits antifungal properties. It has a role as a metabolite and an antifungal agent. It is an epoxide and a primary alcohol.
1099	-0.18771575 0.7528558 0.4139341 0.32002482 -0.08457509 -0.4771108 0.56833625 0.77091897 -0.91054106 1.4636006 1.8867595 -1.2967551 0.30104643 0.37938055 0.41247493 -1.3957059 -0.6755417 -0.7280886 -1.7727559 0.94813585 -2.600034 -0.05351025 -1.252185 -1.1737489 -0.9597036 1.3998406 -0.73429805 0.07969685 -1.0239526 -1.0850482 -1.9968095 -0.50598896 0.7015023 1.444013 0.7156143 -0.05267246 -1.0860984 1.0606568 1.0819201 1.2305307 -0.7900487 -1.7901871 -1.1230623 0.72297436 -0.9426626 0.48389316 0.88262695 -0.9129632 -2.0549736 -0.64786834 1.4587393 -0.09723395 1.4830571 1.2346815 1.4158106 0.4980445 0.16142316 -0.34620342 -1.1321831 -0.38402438 0.2919225 -0.2042254 0.28769723 -0.440043 -0.27985966 1.0144786 0.26222986 0.37691718 -0.28986335 -0.70823324 0.5002441 0.4896506 -1.367315 -0.5379877 -1.2028258 -0.88897514 -0.9242207 -0.6973817 0.8126759 0.33147982 -0.1511238 -0.9192403 -0.8114698 0.6121962 0.09319796 -0.35901427 0.20213133 1.5834122 0.17572682 1.0713968 -0.7297224 0.3326554 -0.98538923 0.31117007 -1.604085 -0.2106515 1.9645125 -1.0022923 0.19096029 0.7942836 1.2306558 0.4012363 -0.18907917 0.41732866 -0.79002434 -0.35022283 0.9567332 -0.10007444 1.1226958 0.82209635 -1.5865674 0.70054877 -0.08750634 -0.09610247 -0.38526654 1.1518289 0.04866347 -1.9000412 0.8993493 0.35570624 1.6849669 -0.9398328 -1.8887053 -1.1722822 -0.0796141 -0.77074325 1.3378851 0.24524039 0.43377098 0.45308557 0.76544493 -1.4340122 0.2894284 0.24430363 -0.074354224 0.089645766 1.4265448 -1.1061133 0.79596835 -0.48993188 -0.42260113 0.6488228 1.4980137 1.8709937 2.0948167 0.504035 -0.23409674 1.4655032 -0.05168888 -0.41945693 0.11773021 -0.5318323 -0.5791341 -0.8144646 -0.2261681 0.3372261 0.1273996 -0.13811716 0.0806994 0.64204574 0.05615157 1.0944405 -0.81294316 0.38314784 1.2471546 -1.6410301 0.7636595 0.7484568 -0.40330222 0.24160585 -0.014669478 0.079971656 0.44367364 -0.36784118 1.4765476 -0.91199267 1.7322037 0.33713442 1.2308753 -0.79686546 0.2204054 1.1287045 -0.17803735 -1.5647907 0.3386506 0.20883647 -1.8606354 0.15450756 2.0027614 0.6413167 2.453628 2.1399455 0.09861411 -0.2448498 -2.1136308 0.07818007 0.065335676 0.32876086 0.54229146 -0.92586863 -1.6383393 -0.85086274 1.4506503 1.2571042 -0.116657525 -0.41546834 -0.66727513 -0.25682673 1.0187926 0.92173624 -1.3741114 1.5595526 0.37966713 0.5847831 1.3164799 -0.29006377 -0.6966027 0.7963878 0.5113094 0.23591517 0.29430455 -0.8062436 -0.5270419 0.45878264 -1.9948545 -1.4162378 1.0264033 -1.6411579 -0.50859416 0.14324196 -0.6398751 2.248856 0.07592347 -0.42348188 0.9181675 0.15542623 0.4192205 -0.29784834 0.89512616 0.20338826 1.1810629 -1.2387732 -0.3024856 -0.67628056 -0.3408453 0.11196068 1.421303 0.077477485 -0.73481363 0.62072414 -0.16391654 0.84658885 0.77375615 1.5247145 -0.89670926 0.6073509 1.002542 -1.9061676 0.4115508 -0.7588437 0.49177986 -0.28431496 -0.14706278 -0.3334261 0.3442314 -0.3503225 0.86052096 0.7783294 1.6058774 0.8697675 -0.49896622 0.76134545 1.8757509 1.6491903 1.2563919 -0.54396904 1.520372 0.1777626 0.41955674 -0.9756255 -0.709713 -1.541001 -2.3825011 0.13644536 2.458203 -0.67570937 0.3207327 0.19943516 0.52243596 0.46723568 2.9205518 -0.17597377 -0.12939125 -0.8532408 0.61854243 -0.015686978 -0.352866 1.4209716 0.95370096 -0.6661295	Sulfite is a sulfur oxoanion that is the conjugate base of hydrogen sulfite (H2SO3). It is a sulfur oxoanion, a sulfur oxide and a divalent inorganic anion. It is a conjugate base of a hydrogensulfite.
5280401	-0.46514258 8.720783 -5.526671 0.30506346 2.1544833 -14.852894 -3.5642684 0.90283877 0.81241655 8.075514 1.7234437 -10.309363 -4.0973916 0.8937711 0.9013257 -2.101398 4.1804504 -5.9275293 -19.325056 7.7829046 -3.5730138 -6.869048 -6.0653644 -2.7986171 -5.1646867 2.0563095 -0.8846011 4.627465 -1.8199975 -6.395543 -0.86081505 2.4765208 1.6963695 7.665389 10.552794 -2.4467528 -6.70756 5.1050916 2.7617393 1.1568604 -9.371765 4.424241 -5.5013056 -0.6551556 -8.120387 -1.3816891 -1.8088777 1.318307 -4.406349 9.541051 4.5894732 -1.9514207 4.0942917 0.8127199 8.850865 0.23498806 -4.221048 2.142366 -6.142646 -5.348053 5.5868363 -5.4529276 4.7397146 5.311519 -5.5039153 3.8631253 3.3744493 5.696189 -3.0374565 -1.1450202 3.336148 5.642432 -13.033426 1.7022258 -0.71688056 -3.5980163 -8.439535 3.9632351 1.1884155 7.2552724 -5.018765 -7.351481 -9.278461 6.3127656 1.2321231 -2.3200788 6.0287056 2.0509844 5.201766 -1.0184954 -2.053716 -0.15350206 -3.53025 2.5341537 -2.6489248 -2.716836 5.2101693 -3.8156376 1.8422127 -1.1303341 8.646654 1.9617748 -9.109776 -0.8552472 7.5862207 -2.202804 4.1743393 0.4555483 0.7020384 3.6288006 -6.874769 3.8602858 -0.32067633 0.8873148 11.321329 -6.8251963 3.505358 1.9348859 4.1389275 5.311911 4.673245 -1.3557003 -9.098091 -0.3085863 0.4485256 -7.444135 10.282237 8.526969 -4.0861306 5.708473 5.051733 1.5886774 -4.6869082 10.143513 9.809154 -2.667984 3.0956478 -1.8986125 10.475287 6.0922666 -1.9050186 -2.3501596 2.244774 1.2853583 13.548636 -3.6857584 -5.85466 12.324392 -11.604369 1.9550499 7.5680575 2.2485356 -4.438149 0.10220872 0.3202591 4.030394 13.146122 7.062245 10.401079 -4.2068486 -9.763374 -0.78202784 -4.8613257 -0.35514307 4.3007812 -4.3053226 18.542248 3.7582407 -5.8165765 -4.110556 1.6460835 7.7907343 6.386607 -0.32976407 0.6291533 -1.4777464 8.182981 6.152152 -1.6964023 -4.2766113 -4.2054377 -1.1068764 -5.9152894 -3.968753 4.082358 -0.69928515 1.8641826 -7.0222964 5.085374 0.06953335 9.926609 6.163246 2.9275212 1.6472979 -5.865881 6.505309 4.6413527 1.335155 0.6401713 -0.78558755 -3.6662912 -5.715639 4.082806 6.79794 4.1189837 -0.146275 1.1533909 3.8193917 4.602639 7.950759 0.14726937 3.4111528 -2.6388233 -2.327009 0.35764694 5.219026 -1.2848399 3.2095363 5.6516657 -2.548718 -2.7578769 -6.975135 0.07227108 5.9383445 -4.6599016 -3.5725255 -6.0751348 -4.6190915 -2.484438 2.4396 -1.2566402 2.3079102 -3.8246677 3.3332465 -2.83342 4.2014737 7.397022 -3.1748335 -2.7009568 -4.380633 0.5503326 0.6849935 -1.2564017 1.600135 2.0239494 -2.8544474 -0.04401063 -3.3599439 3.297783 0.23789571 3.7466884 -1.2755436 -5.605111 8.453457 4.555351 11.401878 0.08230147 -11.784405 -0.9675258 1.9777317 -3.0700183 -4.5508175 0.039264046 -2.3507261 3.8592906 -1.4431957 4.178997 6.2835283 3.529102 -0.38093445 -5.787594 2.188962 3.0267298 -1.6216118 5.7089972 5.496844 -0.0847002 -4.3226533 2.7443738 2.8383899 2.5252323 -7.923481 -0.19206947 -3.2664628 4.8560004 -8.060259 0.7615781 -3.1001983 1.7384192 -2.1120088 2.70214 -8.5301695 6.4159007 -0.5533815 1.088862 -8.558677 0.71677727 1.9376668 6.321089 5.5581846	Streptidine 6-phosphate is a derivative of streptidine having a phosphate group at the 6-position. It derives from a streptidine. It is a tautomer of a streptidine 6-phosphate zwitterion.
70679066	2.349701 10.515306 4.5731287 -12.679581 2.2489383 -16.97803 -4.198264 7.3326364 -3.8420155 6.066545 8.496558 -15.025834 -2.6415002 -0.38152316 0.021618977 -6.6453733 -0.29163605 3.4712167 -24.887527 4.322449 -11.972033 -12.425094 -5.2997465 -21.239508 -9.1391735 12.299062 3.2475681 15.338048 -8.11507 -10.757954 3.6058528 -8.499162 -1.2781767 13.153384 19.20581 9.83977 -9.266033 22.559097 -4.0496936 10.600461 -7.31598 -13.209195 -2.191183 -2.5060012 -16.778131 -0.46844012 -3.686008 8.079809 -1.5031247 19.52315 13.493974 5.1546073 12.938356 7.7031026 13.399403 -9.794414 1.7789235 3.305375 -0.26607427 -7.133831 -1.7538489 -20.154757 4.3693447 20.864016 5.5286527 0.807608 2.5105515 0.4038809 3.26478 -7.784824 0.090664506 1.5219063 -11.716846 9.320901 -4.0206985 -1.4761748 -9.693325 13.544426 1.3804749 5.036461 -14.198706 -4.616021 -1.0851649 12.69254 5.670642 -2.7418964 8.733848 5.2118826 22.249199 -10.700015 2.7608314 7.616378 7.6649046 -1.5267802 0.7564319 -1.6294702 4.147367 3.0348966 5.5004716 10.504359 11.809016 6.524239 -12.669676 -1.6180232 -6.9083943 8.449283 0.070471376 4.843838 5.5731654 14.617045 -11.190058 7.835986 -11.169177 -4.174282 7.8422446 -6.021412 -6.1551423 9.167495 12.997911 18.458412 21.263206 7.828718 -14.259148 -0.516498 8.631661 -30.629768 17.911451 21.0091 -4.9806633 12.109318 18.021482 -8.28413 -10.73075 11.966766 18.599514 -3.9258385 7.727966 2.4545586 26.74097 3.8551846 -13.323253 1.534623 3.6568286 9.978914 25.386744 -26.559025 -11.097998 21.89065 -18.470007 1.7899139 8.15857 -0.30386114 -14.904217 7.7072563 -7.695386 6.2404237 14.145564 19.421148 29.3614 -3.9563587 -21.549767 4.775956 -10.694064 -12.929788 13.791039 1.2847396 20.822071 15.715521 -10.135461 9.984267 7.2699995 19.31013 0.37560216 -0.6314314 -5.9079294 -1.8023539 25.745058 14.157237 -21.2606 -22.35387 -2.1271083 3.4477437 -11.873233 3.3550608 12.133381 6.1757913 -1.508005 -2.5249224 9.237952 14.561442 7.5947084 21.439491 -3.697713 -0.5662387 0.36543837 5.1016555 2.5443208 11.166077 9.390422 2.6379707 -7.7242007 -1.1293132 7.4174123 10.8282385 4.8309116 -11.975977 0.022249483 -0.02811455 1.3989727 3.2927856 -3.8234966 -3.085373 3.2519908 -15.222273 -2.7066073 3.3311934 -10.518869 -2.0539017 14.485258 -8.465431 -5.981789 7.902536 -7.1204534 10.205569 -28.203455 -0.3638221 -12.250122 1.9775827 -8.750258 14.421421 0.65430087 3.7790675 -7.5799313 -6.354081 2.1714327 -0.9986549 20.372868 0.5322168 -12.806594 -2.1699753 -4.101224 -5.332362 5.2823734 -5.523196 10.616972 7.5735583 1.9276621 -7.5099607 -7.46212 11.199791 10.796933 0.8150879 -3.6225233 7.1010838 5.4904747 -2.480629 10.105116 -15.497896 -13.303457 -3.6797907 0.5788716 -10.690051 -0.8077537 -5.638148 9.385979 -1.1784074 6.275074 -6.308527 15.528463 -6.430155 -7.281605 -6.2086177 0.261461 3.7097323 9.244725 23.234028 -4.894337 -6.5855527 13.642152 -3.740199 -8.211582 -0.89548707 -3.5698073 -1.2278867 19.254913 3.3889003 -2.2184427 -2.2807088 15.67157 10.76473 14.615592 2.0359287 17.40927 -3.4046519 5.7735934 -16.779106 5.7692637 -1.4877266 9.231601 8.3068075	N-heptadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
500062	0.19044843 0.9762384 -0.35077524 0.16548726 -2.2403018 -0.27962866 0.8314365 0.94836056 0.023471188 1.0465791 1.6201458 -0.72675383 0.62684286 -0.1603184 0.26894695 -1.5018947 -0.05360731 -0.6797064 -1.9902126 0.9665552 -1.7267662 -0.99760234 -1.4532349 0.031108022 -1.5021303 0.14375827 -0.5951216 0.29228598 -0.3513184 -1.6543558 -1.2821035 -0.75869626 0.7197621 1.4472284 1.1392626 0.45337433 -0.087886214 0.15466687 1.3086663 0.9638459 -0.9995601 -0.6832802 0.2056326 -0.24002631 -0.53973097 1.1988761 1.5531346 -1.035355 -2.011326 -1.1047345 1.9005823 -0.34802932 0.9716437 1.1395055 1.1825949 1.300997 -0.5232571 -0.47823867 -0.7966602 0.07060674 1.0826472 -0.2671539 -0.27436525 0.10034298 -1.2074683 1.013139 1.1128047 0.6799488 -0.1284742 0.05166272 0.39466473 0.3094264 -1.2093639 -0.42706 -0.42051286 -0.60439664 -0.6189281 -0.06896924 0.874357 0.9887687 -0.4493822 -1.2997829 -0.4214916 0.83269393 -0.30149204 -0.927422 0.20362782 0.68356913 0.81446826 0.28220606 -0.14794427 -0.37258253 -0.37994918 0.0066269394 -0.98967963 0.6305933 1.9474169 -0.9374155 -0.651453 -0.11682929 0.96180713 -0.33837336 -1.2921256 0.054761305 0.049306042 -0.57313156 0.20552766 0.36787874 0.13143238 0.8307433 -1.0629845 0.3765123 0.5289597 0.13616595 0.17628995 1.2036138 -0.4858679 -1.3059831 0.7761419 0.53184205 0.32244003 -0.7478005 -1.658915 -0.60033053 -0.5420569 -0.3821691 1.0095226 0.7395393 0.120115474 0.4237723 0.5157355 -0.3466241 -1.3588843 0.09204033 1.0855067 -0.013779312 1.9419641 -0.7610985 1.5209855 0.3802703 0.36785504 0.56824225 0.26403305 0.9053219 1.7862505 -0.584462 -1.2999423 1.7731903 0.44250646 -0.67246354 0.60516125 -0.23699096 -1.314789 -0.5155241 0.17574036 0.36816406 1.3199414 0.14255783 -0.22851966 0.050035752 0.013572931 0.48589584 -1.1708531 0.87225276 0.4284308 -2.159781 2.0772386 1.0561008 -1.7384735 0.18204823 0.40904856 0.2067928 0.6076667 -0.23742987 0.5933898 -0.105282925 1.3604918 0.7318352 1.0096191 -0.13779075 -0.4512269 0.21851978 -1.0707765 -0.31897262 -0.5823511 0.5341335 -1.3346777 0.9873664 0.87159854 -0.1335166 1.4661899 1.9085212 0.6172641 0.09097517 -0.3970198 0.6570168 1.5291255 -0.28977692 0.35709018 -0.09266623 -0.8824896 -1.0094664 1.5307753 1.9670936 -0.061486885 0.17565617 0.32622653 -0.25692716 0.82646763 1.2863356 -0.5153492 1.0964661 0.39904004 0.30655518 1.4219956 -0.61778426 -0.79244906 0.7922075 0.6700458 1.2031878 0.85133547 -1.7019224 -0.2270488 0.97841996 -1.3179047 -1.0346128 0.39347512 -1.036853 0.15230131 -0.24681939 0.45347762 1.4917634 0.5701929 0.93381274 0.54735297 -0.1606359 -0.41470745 0.31141976 0.2918136 -0.17314109 0.41269994 -1.714163 -1.5273726 0.43725014 -0.35073546 -0.6309542 1.0703285 0.60391873 -1.5329801 -0.4386124 0.53724647 0.20251426 1.3884234 1.4627793 0.1242362 0.4194107 -0.04665252 -0.76369 0.4729059 -0.39474118 0.24145299 0.23754543 -0.43096253 0.5410001 0.06619877 -1.082858 0.22791624 0.07939751 1.682749 0.07893982 0.27923548 0.8286695 0.66135997 1.1102973 1.2065357 -0.5566108 1.4823059 0.6375242 -0.014499584 -0.38390398 0.049166568 -0.99796796 -1.4218478 0.4587441 2.2251909 -1.398168 -0.9731621 0.42704925 0.38494843 1.1607982 2.1302013 -0.90654826 1.0842338 -1.1596483 0.796469 -0.35763657 -0.28953165 0.7465087 1.0989535 -0.62418824	Hydrogentungstate is a monovalent inorganic anion that consists of tungstic acid where one of the two OH groups has been deprotonated. It is a tungsten oxoanion and a monovalent inorganic anion. It is a conjugate base of a tungstic acid. It is a conjugate acid of a tungstate.
80277	-2.3469827 7.115016 -2.5372975 -3.0571718 2.737458 -5.7418985 -14.377482 0.80304646 -2.701613 1.5117803 8.007561 -5.6721315 -1.77918 8.156468 -0.71303463 2.4737039 3.3288743 -0.12638338 -14.38222 5.9681363 -11.845282 -0.06858088 0.45479327 -6.1358843 -4.827568 1.059836 -1.7710416 7.3374777 2.5234497 -4.215003 -1.5774032 0.10786933 5.2924495 7.324566 -0.30132148 3.4493933 9.653469 1.7071427 -0.7821328 -3.4090402 -6.1044445 -3.3143554 0.70682096 -5.6539664 -5.6827507 -3.405468 6.542889 -6.7417355 -0.04900219 0.9515073 6.0117083 4.473564 7.538891 0.7159125 0.8717563 4.221798 -0.889245 -5.0518775 -5.902145 -3.3638415 1.2379304 -2.2771413 3.3945785 4.756003 -0.5732646 0.26965588 3.52845 0.0949143 2.28461 4.8568597 -1.8535893 6.0374 -0.549533 -0.044726454 -5.06163 -0.076943666 0.9815625 4.630048 9.9738455 4.7167535 5.135084 -1.0011171 2.0853646 0.22182754 0.3414069 -4.219833 5.0311017 4.3173485 12.734056 -1.6426203 -5.879538 -11.071022 2.470559 -0.7662066 -0.47005084 4.652581 -0.7681422 1.5304834 -5.495073 3.358846 4.3330307 -0.92453 -2.6491935 -3.535842 -1.460496 2.30435 0.1796183 4.0968328 -0.73160505 6.235764 -3.1356297 -5.904748 -2.4554663 -4.809259 2.4310813 -4.4227753 -1.948124 4.589808 1.9134033 3.1142848 6.0573444 -7.261133 -8.336742 -0.62443924 2.7893481 -4.9372945 9.442409 8.25012 1.8554263 3.4664633 5.032219 -2.7241998 -11.940924 6.9231977 10.839577 5.490357 -1.1335832 -3.6280198 4.9335623 1.0573044 0.71207476 1.6923693 4.408985 4.6554146 8.684984 -15.773106 -4.3292775 7.789796 -9.286182 1.2630934 4.881136 -5.1892743 -6.6950502 4.2100444 -0.70291746 -1.6074134 7.732195 5.145584 0.1757659 -4.108433 1.5881319 -2.1511996 -6.3469076 -3.3847668 -1.611211 -6.874168 15.738417 1.060664 -2.7473326 -0.8234923 -3.1046274 -2.5341237 10.733622 -3.450638 7.017512 -8.080343 7.0910015 -3.7152634 -4.178651 0.5052603 7.793757 2.1394422 -2.3930373 -3.3153627 11.436946 2.1124535 -7.820591 4.1641645 1.2133349 1.7183306 14.904739 2.3234005 -2.7389307 -7.5424314 -1.2982159 -3.8196638 0.6938952 -5.136468 -2.6883047 0.74521613 6.1419387 -3.7893953 2.7054918 1.106186 0.22087786 2.678193 -3.1715345 -3.7225578 7.0771966 1.8810108 -2.806178 7.072432 4.773427 6.686911 5.711242 4.7646313 -3.4645524 4.927012 -5.201756 -0.6879568 6.9961505 -13.451065 -7.0030875 -5.3228974 -7.4605064 -1.0426307 2.1891315 -5.907807 4.3110423 -1.9337747 4.7923107 12.405186 3.3109941 -2.4235227 1.1841534 3.642867 0.48244315 5.0366197 -0.44986928 0.7863526 1.1165874 -4.696917 -3.1999557 6.1973057 0.46984613 -0.53967595 5.824114 2.549459 -8.644904 -1.0264342 3.5581267 8.031549 10.163574 -1.4419218 -8.266932 -0.46269232 3.0445535 -5.550856 1.0959026 -4.2973304 -1.4644835 2.509894 -1.7761776 3.8788695 -5.3668895 -4.3505545 -1.3131686 -0.63646907 1.7153596 1.6547441 3.1525252 -2.5494094 2.3298657 4.81472 18.445631 -5.569022 2.0137727 2.725793 -4.8312535 -0.5281118 -7.0730877 -3.6965814 -6.4032025 6.510445 4.1626244 0.32054174 -1.0551046 -6.542921 -0.48914394 -0.09436987 5.858684 5.1704636 6.396617 -7.9530277 4.517096 -5.888281 0.12816894 8.855898 2.390367 2.2434037	1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]1,2,4-triazole is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl group. It is a member of triazoles, a dichlorobenzene, an ether and an organofluorine compound.
10484577	-2.992757 3.0360837 -5.9036937 -2.124438 -3.9978766 -14.222467 -9.009785 6.3501387 3.8643153 6.0701194 14.642655 -14.516196 -1.7887689 25.675083 15.727238 -2.108005 20.9047 -0.21498486 -29.278927 6.9835258 -8.59738 -17.787083 0.39935988 -8.415157 1.5491261 -1.2221246 0.04718972 23.339764 -4.572579 -5.431185 0.041013107 -3.509448 10.957055 10.3894415 5.8137197 6.886649 2.5762744 5.39806 0.16981089 -6.3090024 -0.7611298 3.260175 1.1597022 -19.139889 5.8266077 -5.778817 15.690398 -8.3571825 5.877877 15.596964 12.005316 -1.9120966 12.563382 10.154458 -1.4545331 9.847755 -14.820813 -7.836327 -6.5724688 -6.144876 2.7775223 -7.9392657 -4.9248624 6.576985 -1.7373301 -4.880215 7.581739 8.862443 0.07495284 7.5758247 2.335042 -7.139977 -4.358144 3.2065701 -1.6779548 -9.102323 -10.712781 23.102774 18.591492 13.833893 0.4525837 -8.700924 1.4308447 2.2183318 3.044052 -4.2642884 -0.6740519 -6.604095 20.353027 -8.114262 -0.8571955 -11.784597 -0.99158853 -1.6211975 4.41181 6.111898 5.074342 4.616222 -8.037865 -1.2738867 -0.4371855 -16.736782 -14.498403 -2.5925746 13.024187 5.6597843 -0.40710744 -6.4008245 7.0233107 -2.179593 -13.113368 -0.39967272 -6.592193 -1.0700879 16.019367 -8.784925 -1.0566659 -5.683602 9.785711 17.67884 9.250511 2.0414429 -11.028334 -5.6637506 16.03674 -17.327888 12.951074 10.278751 -12.552156 11.318148 5.2729154 2.6067004 -17.843008 4.478369 24.032692 12.494223 -3.5067406 -5.9008617 7.050764 19.818497 -8.704809 -7.665363 -3.5219407 14.535187 20.890427 -13.737904 -3.9625568 3.249915 -14.950609 -2.7589607 12.91609 -7.9198313 -30.805374 8.012708 -8.0353775 4.0713673 12.180647 4.375352 0.81538165 -15.262023 -5.709673 3.8568573 -3.4381685 -11.665487 14.349187 -4.161892 24.544203 12.741662 -10.090566 -12.748205 1.4805095 12.031646 12.450259 -4.7320285 1.6866596 -2.8725352 7.5207267 3.8846204 -7.191939 9.206231 7.19464 -4.572513 -18.04833 -7.2139535 6.4063177 -4.4093237 -13.680557 9.499793 2.7764635 3.6362 8.97196 -2.0860133 0.69809127 2.4535408 -8.466613 -0.48567444 9.361498 -6.7977495 -4.141212 -1.44834 2.9499044 -16.789326 4.60518 8.705397 -3.9344358 0.087442234 -0.9496155 -6.3569894 10.067988 2.3642254 -4.9529724 12.527829 -1.6567054 -4.2353487 6.918 3.421621 -2.0394664 10.097325 -3.721765 -6.03986 5.801073 -18.59774 -9.869392 -3.6636715 -11.20048 -7.82292 13.576431 -4.8711743 8.8699875 -7.6932435 12.535887 17.434177 8.578967 -2.2810836 -8.263198 -1.6063498 -1.7304214 1.6901416 -3.494028 -12.560423 2.248117 -12.248982 -12.578416 0.58298737 4.231452 -1.0884194 6.760032 -0.08123502 -8.469996 0.8546313 4.2625794 14.84239 8.561755 3.2137527 -9.040408 -0.59332776 7.0122013 -14.598883 3.8595338 -11.425844 -1.9733218 -7.8483515 -10.010914 8.6448765 -15.488538 -0.14207655 -1.1148931 0.4360901 4.413568 10.118756 12.537366 -9.830872 -2.632332 22.378094 21.571674 -4.4763985 8.255412 12.838052 4.103951 -3.7878845 -24.149164 -11.916235 -13.753453 14.683951 12.181723 -13.234198 -0.7939753 -0.32809132 19.036482 7.4425116 3.8250825 0.7822772 22.146534 -5.016204 1.9088227 -13.912577 7.617235 -2.3602219 6.2265396 7.2743735	Jacarelhyperol A is a member of the class of pyranoxanthones isolated from Hypericum japonicum. It has been found to exhibit inhibitory activity against platelet-activating factor (PAF)-induced hypertension. It has a role as an antineoplastic agent. It is a member of pyranoxanthones and a polyphenol.
10404667	5.860776 8.213924 1.1229477 -7.006422 -2.282716 -6.9739404 -5.6885056 4.405098 -8.960308 6.7355103 10.5891 -7.4802146 5.7165213 1.6083643 1.611146 -5.9067245 5.6137915 4.1690683 -12.98303 4.2517138 -3.0705762 -5.9948034 -1.3530108 -10.458458 -6.077268 4.3341928 6.403716 11.861916 -6.3451443 -7.6633706 -1.5951731 -3.7660728 -2.7872517 6.0300694 12.251085 7.901709 0.084496155 6.857771 0.53583753 5.8314047 0.74876237 -4.9125075 -0.09640975 -0.58230704 -7.7000074 4.352303 -1.141134 0.93814063 -3.1395984 1.6499207 7.176086 5.2942696 3.8400946 5.7792754 0.67411435 -3.8754659 -2.2160788 0.77911687 2.4888115 -4.60046 0.7321318 -7.4253664 -0.2735845 9.571463 1.6536608 1.665822 2.7643106 0.16967237 5.080397 -7.2711506 6.2628136 0.09077045 -6.71427 1.2663434 -2.583736 1.0116847 -6.171534 6.794526 3.320783 4.843177 -5.085297 -0.4735254 1.3204706 9.805281 1.9664025 -2.6356804 -3.9779367 -0.5387633 9.774416 -4.8449345 3.0374672 3.5804687 6.588209 -0.07467578 -1.3482442 1.1367685 -1.0128709 -1.1020646 -1.3348325 2.8730295 4.526065 0.4227901 -6.038069 -3.0883489 -5.1701074 5.599903 -2.8217027 1.2017825 3.3167894 5.766853 -4.51225 0.013125792 -10.980967 -5.0496216 -0.9552592 -0.33392406 -5.856811 7.873469 5.0178323 9.96498 10.80443 -0.24441622 2.5930476 0.66311496 6.4981165 -14.682437 8.698648 10.515892 -4.011134 6.37428 9.089051 -4.6482153 -5.2876263 3.2983775 7.1518393 -5.292323 1.7492872 0.29768246 13.248637 3.3763285 -1.9183998 1.2012177 2.498776 5.7585006 8.343266 -15.2205715 -4.931638 7.3686805 -5.4228716 -1.3525866 -1.8763399 -2.1168377 -8.816105 3.2704341 0.6827018 -1.3427609 0.43491715 8.444612 12.908879 -2.0884693 -11.219453 6.965948 0.37385798 -5.2639523 7.793476 -0.46729615 4.762115 10.101553 -3.875074 4.1456065 -0.89571774 10.354994 -0.8190968 3.4301124 -3.2275114 2.790408 12.306785 4.3742065 -6.3221273 -6.5909824 3.917754 0.17002812 -8.829579 -0.26444376 5.9200683 3.813775 -6.2033916 -1.249378 2.0812166 6.2375627 4.1205964 11.149716 1.8090974 -3.574674 3.6148577 5.798913 7.8536806 2.6825635 6.042182 1.7611912 -0.28082493 1.6344805 1.3792186 0.5239434 1.1727008 -5.0043845 2.139455 -4.592095 4.9546814 -1.6590823 -1.1518031 3.194714 7.071528 -7.4941688 5.353816 -3.8716142 -1.449004 -6.60284 6.3711767 -3.0138106 -2.2995255 9.490871 -5.8931985 4.434008 -13.523579 4.6945033 -6.5161443 1.3651552 -3.7846653 5.7518435 3.3650932 2.627816 -0.54928887 -4.362387 2.4125729 -2.7206705 5.3704214 -4.4309797 -6.3355694 -7.577388 -3.8794963 -1.6994786 1.2312045 -3.9736996 1.0592847 4.5220695 -2.9006 -0.21921094 -4.889275 7.5378423 7.5468116 1.931289 -0.5738992 2.1038575 1.4072751 -5.495626 9.617919 -1.8155805 -7.2526855 -5.575618 4.2758436 -6.9101667 -3.739523 -3.9061484 1.3337263 4.096835 8.805966 -2.7769463 7.183325 -2.9727547 -3.9455953 -2.5402603 1.6227746 2.8195105 -0.48320615 9.724894 -1.4223927 2.297756 4.872112 -4.1827517 -8.729056 6.523084 -3.0572774 1.8066585 6.249462 4.971999 1.1405977 -1.3488313 7.1517096 6.500342 6.5682755 2.0438583 3.308381 -1.1144274 0.9205421 -2.6548512 1.7187986 2.0554924 4.1908803 3.5665588	12-oxo-6-trans-leukotriene B4 is a leukotriene consisting of 6-trans-leukotriene B4 having a 12-keto group in place of the 12-hydroxy group. It is a long-chain fatty acid, an oxo fatty acid, a leukotriene and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 12-oxo-6-trans-leukotriene B4(1-).
185781	2.12736 3.5112686 -1.2384107 -1.568705 -6.884996 -4.396095 -1.919622 -0.29393834 1.6842331 5.591399 7.3531966 -2.9451947 -0.79530746 7.41797 1.6010926 -0.94580466 10.8285055 -1.5290288 -10.8280115 2.7736044 -0.3315794 -10.420718 -4.9824977 0.68007964 -6.9708714 -0.8209586 0.6994729 10.1431 -0.096823774 -5.9367847 0.47944683 -1.012947 -1.8570511 5.171588 11.031898 1.0595168 -0.7248043 4.5795813 -1.6879076 -1.4067997 -3.602076 4.4710155 6.588962 -4.825956 -2.6483707 -0.9270869 0.2025143 0.12557626 -0.39577678 3.1204011 5.781609 -5.847204 3.3745883 -0.2429106 3.1367798 6.4515824 -5.3618107 3.7569268 -2.4554374 -0.030608535 4.4999533 -1.7865942 -1.9082297 12.424376 -6.144257 0.41505697 4.3398576 4.226841 3.1007402 -5.3841496 -3.3928025 3.27803 -8.980447 0.44094872 1.7114038 -1.3043921 -5.6060486 7.398775 2.245423 6.110637 -5.2806253 -1.9544652 0.020737635 7.303674 0.6717279 -5.3448396 1.0023817 -4.5733995 7.4326553 -3.273758 1.06246 0.31110835 -1.1706867 1.807247 -2.9651077 2.539115 3.2910895 1.4784616 -2.8533123 -4.6965833 5.0676837 -6.987074 -4.9900093 -0.68485093 3.6863587 4.159518 -3.1332548 -7.3709946 -2.1152956 6.1352043 -5.61012 2.7906244 -0.4174046 -3.1251423 5.9366136 -3.9729216 0.07891764 1.9849075 4.44704 5.7829247 1.1003529 2.1029322 -1.2279553 -0.8012507 5.1972384 -11.660449 9.452763 2.6840162 -3.1894004 5.426671 1.2903112 0.878455 -8.464555 4.8250074 8.110615 2.5405304 2.7495177 0.48042655 8.7400055 7.339311 -1.2425483 -0.26856244 -1.6089895 1.7239759 3.5859413 -6.7990975 -6.4180818 6.148927 -4.0014954 -2.4426806 -2.4182503 0.18659721 -7.204684 0.91033095 3.4789355 -0.1391622 4.077355 3.5759382 6.830953 -4.810993 -7.352002 3.4589736 -1.3699487 -1.6739202 -5.1979074 0.27704576 10.142346 5.8872037 -9.084347 -2.569668 3.284607 8.473628 0.12051064 2.4192317 -3.7659967 -1.6628474 1.6188271 5.4470544 -0.887106 0.020888135 -3.463423 0.65361947 -6.9645367 -0.24321374 0.790909 -2.1836576 -6.4529505 1.3276823 1.7055 -0.35133794 5.9604874 4.5501423 2.9566092 -2.9914906 6.0932903 0.7744244 6.844303 -0.7027006 1.9016249 4.3647823 0.6776967 2.1160846 3.3965027 7.494522 3.157133 2.1745355 4.574484 0.91462266 4.2679844 4.0232897 0.93291163 -0.87111497 -2.3667521 -6.8231773 2.0002027 0.20246284 2.3137927 -0.8769897 1.80294 2.3376667 1.3506109 -0.7627777 -3.4662347 1.3417871 -1.425432 -3.1186218 -3.3406062 1.7555587 0.62097514 4.5373206 2.271136 2.146655 0.56798035 -1.6429795 0.48678294 1.5771307 1.7699652 -2.4750953 -5.3582325 -6.908969 -2.9886189 1.2957116 -2.724525 1.6474385 -3.1497207 -2.1231267 -2.5414867 3.276959 -3.0882838 -4.2060795 1.6245307 0.4941284 -1.8714786 1.6874017 1.8325866 4.049479 2.465195 -3.1795063 2.1209939 1.5979183 -5.537235 -1.1186877 -4.143958 -2.5331433 -3.2321773 -1.8065314 2.751912 0.5000911 4.2741594 -2.934322 0.18969582 -3.189067 -0.4209887 5.488565 2.6675029 0.090550914 -0.4568804 2.7164335 -0.75864816 -2.0503716 -9.17476 -0.9275437 -2.387945 2.388733 -0.3112012 -3.4445977 -5.408277 -0.5536213 5.672113 4.4232535 4.187838 -3.5000467 10.387682 2.5663176 -3.6023617 -8.581752 0.63429683 -1.5581601 2.500719 4.107016	Botrydial is a cytotoxic fungal metabolite isolated from plant tissues infected by phytopathogen Botrytis cinerea. It has a role as a mycotoxin.
16226475	0.59886307 1.7508843 1.1345966 -3.5274706 2.0909674 -4.945897 -1.8253034 1.4119872 -3.3901176 1.8445688 4.7276797 -5.0863137 0.94141114 1.9791038 -0.62044615 -3.2461267 -1.2975657 0.40816945 -8.168755 1.4495815 -3.2047458 -5.0396457 0.2895111 -3.910152 -2.3232765 2.9959323 0.023667369 6.399692 -2.1244113 -6.6894703 -0.95218706 -5.2944493 -1.8505138 2.7348993 3.539042 3.9406252 -1.9140309 8.261397 1.1949949 6.124934 -3.2679565 -2.4856718 -1.5644835 -1.6022943 -7.2619767 1.0835255 1.6107512 -0.2132489 0.13514782 1.8129247 5.059687 0.27993515 4.4690914 0.8085698 4.624439 -2.5172637 2.5988626 -0.9317977 -1.8149006 -2.505958 0.38732973 -5.337503 2.632131 4.94113 -0.27161002 2.3590896 1.8270296 -0.49849665 3.1505265 -2.6321094 0.082707345 2.5321763 -4.9350524 2.299302 -1.2516493 0.7540267 -4.612647 1.6950856 0.8443194 3.8856714 -2.5914245 -1.2252394 -1.7429363 3.49591 1.8728482 -1.4479432 1.8803151 2.8324597 4.6302166 -0.7983296 -1.6731627 2.1087172 2.490487 0.3506037 -1.7829962 2.2127495 3.076807 0.5661505 1.8197491 1.1329172 2.4261577 0.049282596 -1.2461808 -1.4216495 -7.0525827 0.8342012 -0.85672563 -3.6584306 1.7592376 6.1289167 -4.479269 -0.68287593 -6.597755 -0.9106069 2.174082 4.43585 0.6856973 2.9033217 2.27726 2.4246435 6.201696 -1.2274189 -2.1055937 -0.7612522 0.7942698 -10.748279 7.212353 8.76587 0.20222083 4.262403 5.643933 -2.981106 -4.0393267 2.413634 3.2301793 1.4697412 1.162066 0.58650047 9.421141 1.4275423 -3.8308644 0.91254485 -0.4373125 2.581232 7.395838 -7.3428273 0.40329564 4.5394344 -3.3889034 0.8834444 1.4687712 -0.02640967 -8.711071 0.9120095 -1.9444748 2.3305092 2.72934 4.7829294 8.675043 -1.3746005 -6.016418 4.2781873 -2.4062853 -5.4889684 3.3708014 -3.3524318 3.0645823 6.0515285 -2.2545383 4.498307 4.081908 6.84139 0.51488936 4.423391 0.000105679035 0.3666239 9.946083 3.5018444 -4.9695525 -7.0853357 3.2756474 0.7358821 -3.8135462 -2.6300454 4.025804 1.1935365 -6.5344768 3.2046309 1.3377156 4.372066 6.2942853 9.251792 0.45917648 -1.7335188 -0.7901515 -0.5892503 1.8468984 4.4774256 1.8257244 0.17504461 -3.9706156 -0.99713594 1.535107 1.4674191 2.0614796 -0.27810788 1.9154592 0.113006294 2.8251503 2.899493 -2.6338055 -0.37874517 0.6087328 -2.462883 -0.31383628 1.0648439 -3.0212803 -0.46049017 4.950335 -0.6158894 -0.9821729 4.358853 -3.5430224 2.3145585 -8.068373 -0.74878466 -2.5287595 1.3973882 -2.193178 1.3719463 4.6464643 3.0631552 -3.341099 -5.1942124 4.284036 1.6363149 6.45506 -1.1353923 -3.781716 -0.12344499 -0.09442024 1.56036 1.7248433 -1.4546466 2.1942928 -0.9401931 -0.24211723 1.439425 -2.1754696 1.2993132 2.9339397 3.4894567 -1.0253831 0.3165698 0.42417163 -0.30945367 4.540313 -1.257592 -1.5704089 -2.921149 3.7109587 -4.221998 0.025155663 -3.2608566 4.819085 2.4462197 0.60455203 -2.831203 4.565191 -1.4322345 -3.0491223 -0.7520026 4.7831283 4.9394193 3.2954445 3.0149727 -0.3380071 -1.7407167 0.6350739 -4.1121087 -2.8985796 -0.24100262 -1.4174243 0.5140148 3.5853052 2.3325782 3.5297163 -2.9588206 1.7028611 -0.809893 7.9468203 3.2505863 4.236451 -3.4759767 1.8494418 -7.384864 -1.4106447 3.344107 3.3768198 3.5658183	O-valeroyl-L-carnitine is an O-acyl-L-carnitine in which the acyl group specified is valeroyl. It is an O-valeroylcarnitine and a saturated fatty acyl-L-carnitine.
71657455	-1.3300254 10.559131 -6.142329 -4.684791 0.8673837 -9.937252 -15.462758 2.1197577 -4.401433 4.995335 10.009365 -8.851996 -0.86985356 10.096764 0.81211734 -1.4419205 8.67793 0.0680798 -17.307297 11.431292 -11.377313 -4.6227098 -4.7964287 -8.335244 -5.189881 0.70589215 0.23875797 10.523253 0.6492899 -10.28424 0.052761585 -1.3239853 4.708132 12.08139 3.380057 3.9968104 8.51106 5.850247 0.41734862 -2.9644516 -9.01076 3.5333216 7.136107 -5.232039 -7.6784396 -3.8783734 10.744873 -8.185118 -4.355745 1.4462636 13.775343 0.67481434 7.347958 4.5884414 -3.4112992 4.133981 -1.0764619 -3.8347166 -8.59246 -3.1620667 2.25069 -0.63072664 1.0809472 7.8214307 -5.13968 3.4375916 2.875451 1.1392438 -1.4412723 5.4859276 -2.7966747 8.318758 -5.038643 -1.5070772 -5.4996967 -1.8615214 -4.1140537 8.08845 14.897465 12.02835 1.7957873 -6.370615 0.018619314 7.180346 0.7725291 -7.524444 5.168861 -1.1288595 18.241909 -3.1591082 -5.1234145 -12.390565 -3.3862817 3.2995067 -1.9748725 5.8745127 0.9488486 -1.3886749 -11.444788 1.3827718 1.5042812 -6.9231143 -8.448448 -4.12678 4.2796183 3.4701173 -2.6586084 -4.37958 -5.0492516 11.425439 -7.7601657 -5.2384863 -1.7432196 -5.121765 9.613278 -7.459788 3.0462391 7.7904 3.796934 9.070606 4.4902697 -7.589797 -10.609691 -2.7781754 13.044485 -11.093683 15.040063 10.583349 2.2326164 6.30426 10.506099 -0.39583462 -20.110912 8.05083 18.795305 5.550306 0.95775926 -7.222966 7.43915 8.448102 -1.7563823 2.0692997 4.6971555 6.734496 11.855995 -15.216451 -8.869293 8.377954 -10.770835 0.80364156 9.411439 -7.2254124 -13.05549 3.9716651 -0.35026383 -3.5759323 10.097579 2.9492948 1.0175139 -10.425538 -2.9221802 -3.3627899 -12.414596 -0.70317423 -0.44623947 -13.02343 23.027103 4.2282195 -7.6247396 -5.546124 -6.058891 -5.6210155 17.673052 -2.9597306 7.7196984 -10.39632 7.98054 1.1947093 -9.731081 1.5878433 9.581179 3.8824992 -6.859788 -2.547956 11.261425 0.84171605 -12.772823 6.9083004 -0.472313 2.1984088 21.059156 0.635216 0.53595203 -8.05 -4.416366 -5.083316 6.1222134 -2.1818857 0.16784604 0.8383748 8.905067 -10.237987 3.5564697 4.4402757 1.4453233 5.7739105 1.7628299 -2.1935701 11.038588 8.188368 0.11299509 12.975233 6.028738 6.9498553 12.8993435 5.6839747 -6.417986 4.258868 -6.217782 0.39549786 9.63657 -16.840445 -11.306962 -6.4627814 -10.023931 -0.7590897 6.8990264 -5.4201803 2.206389 -1.2780662 1.2111735 15.56671 3.1920424 -3.854223 -0.099440224 7.575371 -4.672323 4.1038766 2.9249673 -2.4245918 1.343011 -10.521542 -8.616163 5.5631194 -4.484493 -5.5920525 10.642908 4.3344417 -12.681621 -0.7529832 7.2829094 8.876773 11.695454 -0.33080834 -9.884737 3.264165 8.269061 -7.804281 3.521772 -8.7323065 -5.9660664 -1.8548609 -9.151361 5.8366013 -10.960535 -6.1626735 -1.3903729 1.6574975 5.96267 3.4209905 4.6758394 -2.1086247 2.786308 15.810794 22.89144 -10.812351 2.2437153 6.2565036 -5.2900944 -4.856449 -14.656761 -10.382125 -8.521947 10.237576 6.203061 -4.4090633 0.63827085 -4.625042 3.7519057 -1.1113708 8.059505 2.1172137 14.218328 -5.151323 3.6335967 -12.996887 3.6107688 5.074389 3.8772569 8.28059	Ivosidenib is a tertiary carboxamide resulting from the formal condensation of the carboxy group of (2S)-1-(4-cyanopyridin-2-yl)-5-oxopyrrolidine-2-carboxylic acid with the secondary amino group of (2S)-2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[(5-fluoropyridin-3-yl)amino]acetamide. It is approved by the FDA for the treatment of acute myeloid leukemia (AML) in patients with an isocitrate dehydrogenase-1 (IDH1) mutation. It has a role as an antineoplastic agent and an EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor. It is a member of monochlorobenzenes, a cyanopyridine, a member of pyrrolidin-2-ones, an organofluorine compound, a tertiary carboxamide and a secondary carboxamide.
91855646	-2.0795536 7.6855016 3.962085 -0.895462 0.25205883 -21.609455 1.8513094 -0.28041235 13.45361 5.793389 -0.25871357 -4.7531867 -10.83299 8.176567 5.6342335 -1.9749476 7.1214013 -9.822171 -27.104359 12.922722 -7.144885 -18.019638 -13.125968 -5.245387 -10.370466 2.705485 2.8280923 8.061624 1.9486257 -6.9171934 3.2661433 -1.9863036 3.2134266 10.169379 19.877922 -0.28075218 -5.6709785 11.422366 1.7400839 -0.59450305 -13.032159 4.8883142 -1.0242984 1.140032 -2.9765956 -0.33587676 -0.52627486 7.366565 -1.0364856 23.538181 8.112932 -4.7304673 12.258911 1.0654637 17.278816 0.8183747 -4.7951636 11.7293415 -4.8877673 -2.1887023 5.5516176 -7.998182 1.5518334 8.125681 -7.2252765 -0.554263 5.1309214 5.2040405 -0.5302191 -9.072438 0.41343918 5.220391 -12.592579 4.8946185 0.5239681 -7.824619 -19.391665 12.975325 0.17618507 3.3025959 -11.843684 -7.773993 -5.119584 4.012277 6.4831285 -3.7060597 10.357222 1.8994865 10.021402 -4.2526603 -1.3747523 0.17033511 -0.88000655 4.0401297 -2.7829006 -4.7578516 9.053303 3.0544236 0.82419604 -5.055272 10.85279 -1.812655 -15.372163 -0.73982763 11.5869665 5.147664 -2.7509153 0.6481274 0.88049424 6.3787413 -9.11665 6.2528925 4.957164 -2.1267488 16.654245 -11.580737 -4.4372745 6.3353415 12.204304 8.978045 9.880979 4.040299 -12.750596 -4.440368 8.272516 -22.419987 18.892841 8.736002 -14.5534725 9.511502 0.11642359 5.4679747 -15.781288 19.519405 24.178173 4.978529 6.1818843 -3.4746418 17.305183 16.428041 -9.00317 -0.6010964 3.713904 5.1211367 23.659027 -7.7701654 -9.118338 19.067158 -15.0273485 2.3957572 9.424876 5.070262 -11.4022665 4.0981865 -0.1480672 5.161578 21.42656 11.285798 21.94624 -5.831857 -21.454851 0.8650816 -10.958598 -0.70557666 5.5416007 -3.0797775 31.310633 9.65463 -13.689347 -0.68828845 9.14783 13.073122 8.768523 -1.8895519 -3.90211 0.3051843 14.509839 14.973652 -3.3829956 -1.3357937 -11.788821 2.6275957 -11.558925 0.8194904 1.4106175 -4.7065244 2.9288626 -9.33984 3.8369343 -1.1116453 7.7381487 6.2592764 3.0356054 7.0026417 1.6186616 8.225793 2.0420275 0.98873717 2.4503946 3.5614083 1.7649107 -1.8570123 6.3734922 15.480076 6.1003695 -0.484824 -2.180288 0.40225393 -0.59698975 9.152627 3.0626874 -2.9108703 -8.7799425 -4.3875957 -5.7450585 10.004511 -1.5975313 -0.4606275 4.18276 -6.871588 -2.2488472 -1.6392843 -1.074177 10.791952 -4.793112 -11.212001 -11.398941 3.5970304 5.257009 5.0171423 0.560336 2.1704247 3.6300936 2.1837432 -3.0651767 1.816959 12.350479 -0.79375005 -15.261727 -7.591468 -4.089155 -1.4196868 -1.1354873 -1.9419383 9.321037 2.5416377 2.126843 -7.181647 -3.1795511 -3.764202 4.621093 3.8858309 -7.2613077 6.7991734 7.342455 9.337369 0.8587828 -16.686012 -6.931619 4.5926776 -8.713054 -6.354371 1.6148689 -1.6593658 1.3385379 -4.5845957 7.4781632 5.499923 12.261883 -1.5883158 1.2872736 0.13942966 1.4134753 0.2395614 17.194304 14.327716 -1.9060894 -8.096859 7.3288116 7.1866283 -0.0909034 -3.9284406 3.408494 1.2645648 10.298307 -11.653952 -7.482878 -5.0524797 14.041467 4.008521 4.61546 -8.0478325 20.668476 -2.0502155 3.884061 -18.246866 -2.6338778 -4.5480747 8.442827 4.639602	4,6-dideoxy-alpha-L-xylo-hexopyranosyl-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of 4,6-dideoxy-alpha-L-xylo-hexopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.
44140622	-4.4532614 7.3996253 -5.900711 -3.370234 0.38674045 -13.396239 -9.918554 8.2596245 -3.2959328 2.5993207 8.52798 -12.580097 0.06822376 15.114897 8.705577 -2.883202 8.098866 2.3650663 -17.09846 7.2457466 -8.583336 -7.6050067 2.0379617 -11.504196 4.7858353 -1.0694361 -2.6932058 11.965701 -6.065109 -7.4290943 -3.3678262 -3.5562127 8.297301 6.5723343 -1.0635555 9.132444 2.968201 4.497697 1.4112132 1.6022925 -2.9538202 5.3435698 1.6431073 -10.557395 0.7693945 -2.0091286 14.192423 -5.202701 -0.6538588 7.1510816 9.874013 0.6879277 5.0952196 8.587667 -3.313693 -1.1956117 -10.038921 -10.189188 -5.621042 -0.922804 -3.4549057 -0.9361938 -3.080737 0.67619205 -5.0450807 3.258318 0.91849375 3.3796408 -2.403459 5.885783 4.298193 0.5412349 -0.9597758 0.35612077 -4.8110313 -4.8814964 -8.889272 13.219389 13.801448 14.199944 2.8683648 -8.849833 2.1973035 -0.7149644 -1.3705504 -0.96802866 -1.1740445 -2.2738678 11.297702 -4.160073 -2.3185282 -11.595543 -2.3381824 1.6242689 2.6833413 1.4862696 1.9317445 -1.5447669 -12.342924 0.36925948 -6.1158757 -8.624687 -10.572936 -4.0087624 7.8973103 0.35749125 0.4415359 -7.3518305 3.8328197 -0.58128273 -5.418753 -4.912739 -6.777089 -2.4099076 13.29589 -6.769013 5.7031813 0.33421072 4.6302133 12.992121 4.5119157 -1.9521005 -10.463261 -4.2069545 14.261015 -8.313412 7.550051 11.9750805 -3.021626 2.5353131 7.983865 4.297013 -14.131766 1.4917799 14.817566 7.59997 -5.8889427 -10.06934 3.583701 12.7868 -4.712915 -3.4063988 -2.7146506 8.774093 16.97717 -9.808618 -2.8494766 2.1670346 -11.458151 1.824575 15.774461 -8.041516 -21.763956 3.9631915 -2.921499 1.1144416 9.151815 0.14116913 -0.45179814 -13.303177 -1.550245 -1.4099464 -4.707504 -5.918429 12.349505 -7.349124 16.080755 6.035021 -7.0070057 -7.771703 -0.65608263 -0.6263529 11.506716 -3.2153764 4.7098684 -3.5191388 8.158556 -0.20703632 -7.024743 2.5813031 13.135095 -4.126002 -11.681276 -3.153194 5.3363595 -0.11945152 -12.601706 5.2514963 -1.8873174 0.4302486 13.004329 -5.081797 -0.2032127 -0.5610031 -11.699726 -4.181346 7.523519 -1.1407632 -4.625536 -4.8639207 0.011993639 -16.057568 1.6108999 5.2503357 -1.3405454 3.522962 2.4359655 -4.9895506 12.559029 4.4596596 -3.02462 13.398403 2.1252964 1.8208702 10.407909 2.7684755 -4.413811 5.446584 -1.141273 -5.979192 2.5196834 -13.244312 -13.401253 -6.255424 -11.657222 0.35150525 11.145044 -2.9506803 3.488669 -7.665451 5.955954 17.538898 4.116012 -4.302534 -6.6078973 -0.7990521 -2.8641496 1.9508953 2.3452387 -3.1776896 1.8896855 -10.743752 -8.491506 1.4910678 -0.31819344 -6.2588153 8.309386 2.0329587 -9.212393 3.023625 6.8382316 9.653789 7.735323 -1.4070808 -9.098477 -0.91623247 7.570021 -7.073137 3.3355753 -14.307838 -0.3667854 -6.841572 -9.96274 8.993464 -13.429069 -0.82237315 -2.3777266 0.27637112 1.8131423 7.1397533 6.398424 -3.1417062 1.2112011 18.3759 19.117727 -5.593859 5.9176736 9.56627 0.66391927 -1.3201705 -14.349917 -12.98944 -5.6610475 12.460596 6.680373 -8.132217 6.9045067 -1.0314065 9.864809 0.58196974 3.7581444 0.862544 12.4190445 -5.7986436 3.0837142 -7.084956 4.1541033 -1.7485449 3.9954894 8.24704	6-carboxynaphthofluorescein is a carboxynaphthofluorescein compound having a carboxy substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.
12540	-2.1458557 7.40503 -2.6548336 -1.8336229 0.37213767 -6.3577404 -8.099081 2.4721951 -8.244034 3.303938 4.5521417 -2.3712258 2.11802 4.478196 4.6959486 -3.2214282 1.1693236 0.7985915 -7.664562 4.865538 -5.5448885 1.224868 0.7306466 -5.239202 -0.16478524 -1.9317569 -3.1727524 5.4519734 -0.037040725 -6.3376184 -4.673317 -1.5432433 2.662468 1.3374159 -1.26441 4.034887 5.378828 0.8450355 0.8778591 0.017624963 -4.3236504 2.8751538 5.4440913 -3.2417517 -4.7784066 -3.5409513 8.773319 -4.852838 -2.9665313 0.22081077 8.530772 0.5574645 2.6683788 1.2243884 -4.4475174 -1.114705 -4.178181 -7.2951403 -6.9054575 1.4403331 0.24453199 1.5735129 0.03378601 2.3164291 -1.217123 5.1994414 -3.3688202 -0.6335971 -2.378332 2.6206627 -1.8202518 6.2812643 -1.9540255 1.2887537 -1.2781987 -0.6102874 -2.3900146 5.996201 3.0167518 6.6926813 4.2185864 -2.7669458 3.4995985 0.34691378 -5.1109476 -3.092888 3.531855 -5.3977466 7.0997252 -0.405837 0.16606076 -10.011858 0.045622922 1.4106123 1.3487409 1.7476971 -2.101163 -0.8429632 -9.028574 -1.0496703 -4.4565005 -2.604815 -3.0838268 -3.064056 3.7762809 1.1386383 1.4111438 -5.262146 2.108979 0.8504499 -0.7514633 -6.256597 -5.2825713 -3.7076464 4.7141404 -3.0328245 5.4484177 1.34601 -0.7801105 4.158729 -1.5891888 -1.814814 -4.9977374 -0.8993438 8.171984 -6.323076 1.236858 5.169235 3.112128 -1.1062796 6.4747715 -0.7034508 -7.1795163 1.2020036 4.130905 3.480958 -3.9039717 -8.123567 -3.090659 2.5441434 -1.0606577 2.7356763 0.64782655 4.1018505 11.874589 -5.640012 -1.291529 0.50399137 -4.8379636 1.9213907 11.948689 -8.888729 -11.8960905 2.7189753 -2.0980062 0.36296222 1.1885021 -2.0467706 -0.8959607 -9.407946 1.1591138 -1.5843006 -4.1480627 -0.9043588 4.0220623 -2.2742424 12.03081 3.71085 -3.165746 -3.8623717 -2.052605 -4.3250837 6.5614963 0.10787815 6.393236 -6.145031 4.2171097 -2.97295 -8.050984 -1.3019763 10.266449 0.82248414 -5.5925097 -1.5673269 3.3089645 2.7526414 -10.131721 3.4293118 -3.720629 -0.60529405 8.080842 -3.0737534 -1.1880937 -4.562972 -5.6949453 -3.1424484 5.5974965 0.021911368 -1.0843223 -0.6211594 2.0134633 -11.530591 2.414146 2.6169188 1.9537046 0.6599162 1.6061556 -3.6898985 7.2047887 3.5289729 -0.894561 9.766673 2.4736292 1.9993131 7.0495863 0.73841333 -4.6728477 3.857597 -0.22331539 -2.950109 4.640146 -11.084783 -4.813269 -4.8989787 -8.302642 1.8541726 7.0681257 -2.6992798 1.708678 -2.8639061 3.4141889 10.932425 4.5034227 -0.3900311 -2.6719425 -1.2386317 -5.6774335 0.5986234 2.060432 -1.3094754 -0.6125067 -6.543195 -3.9118445 1.6217245 -3.814394 -3.981556 3.4148002 -1.6725053 -7.4886346 2.9224539 0.8008241 7.3453255 6.1072116 -2.5756896 -3.9297867 0.62202007 3.6809323 -3.151787 -0.062880486 -6.6846237 -3.0242217 -0.52640146 -7.86142 3.423002 -6.9221516 -3.8907058 -4.292917 0.51132226 0.5456793 6.0153365 1.372866 -1.9942436 2.099951 8.687592 10.44398 -6.4755034 4.276979 7.490064 -0.6206248 -2.4626184 -6.985278 -9.574433 -6.2008824 8.520738 2.9242952 -1.7239091 5.776465 -1.1488106 3.4716258 -0.42968383 1.6162934 3.0072155 4.9601545 -2.7937734 3.58715 -1.968847 2.0983787 1.8993436 -0.1561796 3.7135947	Fentin chloride is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a chloro group. A fungicide used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans. It has a role as an immunosuppressive agent and an antifungal agrochemical. It is an organotin compound and a chlorine molecular entity. It derives from a triphenylstannane.
129900405	10.785454 21.847866 7.489588 -9.735837 5.997805 -24.637894 -6.602151 16.825571 1.2638195 16.129019 21.493713 -15.064014 1.001209 7.938157 6.3898287 -12.922924 7.025438 1.692694 -34.439587 12.302814 -21.367136 -19.127323 -18.13605 -19.216131 -18.615795 8.917349 5.7864513 20.758415 -10.156058 -17.404457 -1.5228354 -3.955889 0.58565795 16.488169 23.61926 10.732494 3.5765076 20.985159 0.32751238 6.913711 -12.852866 -3.6890104 -3.6942124 -8.046789 -18.83156 3.4709468 8.117058 -0.37563127 -4.9558825 6.819567 24.898428 1.0901753 15.249396 12.24533 18.054752 -7.745392 2.0350008 -2.2768497 -8.298616 -13.3818655 6.063894 -14.206281 7.544033 16.55023 -0.8691738 0.025007427 8.234291 0.9962146 7.08445 -2.0351624 2.677705 5.7622895 -21.067917 7.284528 -2.6385405 3.1681266 -19.586447 9.995295 7.0897927 6.906372 -9.62977 -10.062378 -0.8191439 11.458149 2.9855433 -2.590857 11.131367 7.814229 19.195654 -10.574777 -2.4422162 1.2760597 9.213416 2.0049384 -8.858987 0.71831733 14.503108 -1.6613406 6.0985303 5.1922126 11.281183 8.953155 -12.156127 -1.505846 -5.7849674 -0.64134556 0.8852467 -1.955471 9.572034 23.421036 -19.562897 -4.0761366 -15.679644 -4.493656 14.505553 0.85549724 -5.5639353 2.6379962 16.307816 16.00857 24.16179 -3.527009 -22.287878 -0.10800682 14.680974 -29.69773 30.723885 19.530096 -2.5483959 23.464806 16.323202 -2.8489099 -18.48514 19.312048 26.337442 0.021524087 9.339026 -0.33777267 29.821646 16.3882 -1.4413846 -5.7450542 5.014446 17.601135 29.312368 -27.242786 -5.966568 29.085108 -23.81659 1.5533761 13.558213 0.99310255 -24.900614 2.3360074 -5.163521 4.185541 16.607222 22.881186 26.861624 -10.750288 -17.19029 5.6437306 -20.114433 -12.557639 12.916009 -11.501427 26.655275 16.111298 -19.430521 1.0944707 6.997096 15.915282 10.061337 -5.492173 0.48427254 -5.4399567 27.389769 10.534576 -1.3287296 -7.9276814 2.7683887 0.5927006 -9.17337 -3.768347 13.210796 1.6149559 -4.970771 -3.4975154 4.277927 1.9028203 14.715066 17.2939 2.5721672 -3.9577446 -5.824184 6.7042065 5.1840315 -2.224743 -0.36402017 -0.4107464 -8.747288 -10.090653 11.320878 16.698185 3.2361577 1.8205101 3.5563107 -4.9574847 14.375379 11.972273 0.86155367 3.808692 3.3740861 0.2236734 1.1170397 8.654413 -4.074617 4.438423 15.355847 -1.4479973 -3.6164603 -3.9972324 -11.135727 8.065797 -21.849333 -8.542479 -6.4303546 -1.3993298 -0.61255944 -0.105556265 -0.063583344 13.839543 -5.2096157 -8.209988 2.693811 0.95312107 20.47554 -6.79594 -3.8733308 -7.36618 5.982455 -1.036424 -0.47903955 -8.662143 12.258711 1.7955959 2.6802673 -5.6813335 -5.021697 3.2020845 16.322897 7.9244256 6.107999 0.15983641 -1.2998317 5.7769666 8.407887 -19.55949 -8.3268585 -7.0832396 0.96758515 -10.372664 -4.3194585 -5.435332 7.845026 -2.836175 8.519855 2.346412 13.2752285 -6.6547275 -2.162283 4.9226294 14.593848 0.467401 20.759905 9.087434 -0.8362754 -11.906125 3.6554735 1.3366575 -0.61599565 -4.654428 -11.460819 1.1144061 16.207842 -5.3882236 0.5641444 -8.593904 10.235975 -1.3276997 19.24078 2.0706508 15.35132 -6.0647364 5.613942 -16.617283 -2.5216503 10.375356 6.9513106 8.792885	(3E,5Z)-dodecadienoyl-CoA(4-) is a (3E,5Z)-dienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (3E,5Z)-dodecadienoyl-CoA; major species at pH 7.3. It is a (3E,5Z)-dienoyl-CoA(4-), a medium-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (3E,5Z)-dodecadienoyl-CoA.
6857577	2.74054 3.5829997 1.2605679 -0.5696178 -3.3274055 -2.035202 -0.35740045 0.94003344 -0.5819081 3.1225867 4.804851 -2.0209074 0.20602423 1.0867662 0.7835301 -3.0394561 -0.6673053 -0.091255605 -2.036292 1.102759 -3.236791 -1.6621095 -3.5869863 -0.0068394467 -3.5539017 1.6954077 -1.2978748 0.34753686 -0.57766294 -1.6589974 -2.275363 -0.6680096 1.4833118 1.7421647 2.3296273 0.3665806 -0.85003024 -0.62760335 0.40243393 2.0428863 -2.245078 -2.900639 0.6507969 0.39159328 0.43162555 3.4372232 2.081706 -2.3791134 -4.426496 -3.6883094 4.220331 -1.7748069 2.137825 3.0664892 1.9492893 2.2277575 0.3364594 -0.32782108 -1.9332159 -0.09219031 2.74465 -1.9743131 -0.47547454 -0.33799076 1.1481688 0.17080155 1.5799723 0.926605 -1.4125582 -2.0535204 1.6786362 -0.6448149 -2.8817034 -2.1160786 -1.3785369 -1.627023 0.642204 -0.9403969 1.6756791 -0.34416485 -0.54877496 -3.1333914 -1.8314832 0.09880182 -0.56575894 -0.99729234 1.0864117 2.7345972 1.1950701 0.9828463 0.07090582 -0.017870918 -1.1798103 -1.363858 -2.260277 2.0418744 3.3052578 -1.003359 -0.040213965 1.0737174 3.447448 -1.082816 -1.9258317 -0.59835744 -0.95650387 -0.6643457 0.42152715 1.4446173 1.803381 1.1327248 -2.0796447 0.87841547 1.0604415 -0.5912267 2.6806078 1.7405186 -1.5431088 -4.3047843 1.9336594 0.46240947 2.891305 -2.0835972 -3.3427384 0.27384996 -0.37929848 -0.8056913 0.90469515 1.5138205 1.0498343 0.9030721 -0.73792464 -0.7769081 -1.2222081 -1.4374619 1.812048 0.65874654 4.1337647 -0.58748573 2.8228917 -1.386474 0.5088157 1.1676686 1.4050539 1.8139696 1.8598547 -1.2755824 -1.3376849 3.725738 1.7745535 -0.7107045 -0.43329743 -0.36208612 -2.0339484 -1.6957414 0.886558 0.97322685 1.0815418 0.9131651 -1.0427649 1.9475039 0.41843623 1.4732937 -1.7299421 0.8557963 0.9030867 -3.041084 3.1067872 0.32052585 -0.57624453 0.73215157 0.67148817 -0.13610569 0.34168768 -1.1105005 1.0954107 -1.0509231 2.066061 1.668348 3.3933923 0.21477121 -1.1325145 0.9503803 -1.3368741 -2.0506601 -1.3854098 -0.6735541 -1.5821848 1.3871788 2.5779705 0.40002373 1.9825212 3.6618183 0.035608023 0.37436536 -3.0968766 1.0771543 2.1072068 -1.8736501 0.47739756 -0.8400882 -1.2658949 -0.26172277 2.397057 2.8648434 0.4556883 -1.0641534 0.7264623 0.07382637 2.5384417 0.975059 -0.7245407 2.3060937 0.54154813 0.8331579 2.1761029 -2.283569 -0.53704715 0.41499937 1.4711059 1.951137 1.9061546 -2.8808508 -0.14979242 1.6467091 -1.8481605 -2.524995 2.2576604 -3.2934735 -0.16415077 -0.7467022 -0.65165824 1.6419317 1.1925608 0.7261933 2.3409169 -0.7454564 -0.22554746 -1.0199753 1.9818438 -1.080032 1.9969937 -2.4528835 -2.2908165 0.6982126 0.5347589 -0.12620993 1.3467555 1.8737916 -0.38379633 1.1654729 0.7920734 0.45401752 1.4094003 2.8060875 0.14567599 -0.09833217 0.5491915 -1.1131816 0.7784306 -1.5269867 1.4000119 -0.020725546 -0.38335067 0.84596103 0.123314284 -0.677403 0.8521379 1.0731931 2.6298532 0.3686644 -0.0648714 2.8694863 2.2025297 2.012449 2.0916724 0.57714397 3.927296 0.30739042 -1.0576042 0.19495955 1.20229 -1.5760942 -3.1473122 -0.56672883 3.3230848 -1.7588532 -1.6060247 0.5035109 -0.4280275 1.7076892 4.8372226 0.3284508 0.9478518 -2.0826433 1.1358855 -1.1249661 -1.0827471 2.5595224 3.8926148 -1.6630031	Orthoperiodate(4-) is an orthoperiodate ion. It is a conjugate base of an orthoperiodate(3-). It is a conjugate acid of an orthoperiodate(5-).
1549433	-0.75516593 2.7587845 0.20111874 -4.5901875 -1.4982731 -5.2993484 -0.110596925 1.3505898 -1.5928565 0.23353857 2.424429 -4.18315 -0.5073653 -1.2052311 -1.2731483 -1.6638006 -0.6675401 -1.4424388 -5.242351 2.9372685 -3.7785096 -3.4240959 -1.8210664 -2.9974394 -1.8762107 0.44183788 1.922238 1.2672195 -1.4852439 -3.8032978 0.7124255 -2.1587486 -0.097999796 3.506203 2.6757262 2.7447698 -1.1632441 2.4864128 0.24719335 4.3732452 -1.598775 0.31811613 -1.1524156 -0.9340799 -4.5080566 -0.0040352866 -0.0033219978 2.026636 -1.6339196 4.0053144 3.1447215 1.550771 -0.098706 1.7560676 2.6670058 0.22854538 2.2949991 1.3860319 -0.3612307 -2.0936995 -0.3245728 -2.735761 4.1364007 3.2285151 -4.128891 2.6227276 3.551997 2.2517085 -0.6514165 0.82327855 0.49232212 3.5261362 -3.8298497 -0.6441128 -2.5546224 -0.7105615 -2.5957284 0.1948868 0.22630411 3.726133 -4.4007077 -2.1851034 -1.575147 3.2370265 3.0291257 -2.4635332 -0.113413274 2.8642445 3.6200204 0.47048694 -1.0885928 -0.82544124 -1.4330325 2.864833 -0.23656249 1.8936789 0.71468806 0.24494927 -2.8838563 0.8879568 2.0170925 0.46300587 -2.1117027 -2.2966616 -0.030148953 -2.402751 -2.0946944 1.2419945 -0.91760653 1.6465293 -2.6216474 -2.8326166 -2.6997259 0.3534417 1.1991946 -1.4493947 0.79208136 2.926917 1.2218816 3.026701 1.1976709 -0.13444406 -3.1401727 -0.36480266 1.3103313 -2.814924 5.1353617 5.1924405 -1.0539563 0.5732326 4.699881 1.2761493 -3.5071633 3.6557493 3.8275244 -0.53870845 -1.6733103 -0.29712862 7.3579335 -0.19657153 -1.2219304 -1.2196091 0.8349923 2.6936088 5.8864207 -5.79525 -1.8405367 3.3714285 -3.0777943 0.30152282 1.4075782 -0.70575064 -3.1552472 1.8562744 0.055246167 0.42345625 4.014273 2.4155402 3.5580316 -1.8348335 -4.110268 -0.22295213 -1.6265763 -3.0545342 0.6507176 -3.519705 6.790317 1.6643372 -2.2321837 0.28543985 -1.0636164 3.0179887 1.6894845 0.5894904 -0.9052502 -1.5924829 6.854858 5.439276 -5.04412 -6.016593 2.3432355 -1.8279276 -3.327047 1.9497252 3.015136 1.6221738 -0.91497725 0.6215817 2.3513093 2.6155348 4.3296475 3.468222 1.8144938 -2.537935 -0.88287127 0.5575757 2.3281026 1.5554013 0.80198914 -1.1052324 -2.4183643 -1.4723577 1.4596778 3.100234 -0.34317544 -1.1390736 2.4487233 1.1734593 2.4727607 2.377724 1.2807968 -0.08750908 -0.42726183 -0.036297947 1.121751 2.0944834 -3.60326 0.5306459 2.999734 0.10547711 -0.26216397 1.4518192 -2.442614 2.599093 -5.007074 0.22263345 -2.119749 2.165182 -3.2132869 2.6622117 0.81704044 2.2247806 -4.0520883 -1.4765234 1.2808299 0.8798336 2.3411713 0.033089418 -1.4875736 -0.23590161 1.1984699 0.67779267 0.122475006 -0.41542938 1.8922191 -1.9486079 -1.241477 -0.7461271 -2.2754467 0.8025749 3.9515257 2.0677695 -0.8524729 1.8047262 -1.0415066 -0.18228091 3.1931136 -2.0171926 1.4584634 0.77512026 -0.051497143 -3.0964832 -0.17865486 0.24157119 1.1451873 0.3557144 2.8196194 1.9972935 3.0344033 -2.462616 -0.818047 0.26869637 0.8712176 2.0480592 4.281467 0.061886594 -0.32421434 -0.36736262 -1.2031249 -0.72991806 -2.886855 0.20378527 0.142036 1.4763322 4.166211 -1.1240116 0.19927928 1.0619798 2.089742 -0.6521403 5.591673 -2.0208678 3.5261414 -2.9137237 -1.548512 -4.506665 -0.5885759 -0.030630674 2.807727 1.6339595	Ala-Ser is a dipeptide composed of L-alanine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-serine.
599	-0.6019088 3.0364113 -0.56454027 -1.283918 -2.2658556 -5.4440007 0.5740304 1.9060034 -1.1606939 1.5647448 0.30984655 -3.4841766 0.4059397 -1.6931572 -0.7467716 -0.97906923 0.7153538 -0.102039576 -5.3003993 2.7461376 -2.5279531 -5.047868 -0.57917887 -4.322961 -1.8408002 0.5928094 2.2284865 2.3391473 -1.7782066 -3.3603637 -1.1527559 -2.0741568 0.58389777 3.187793 1.3519421 3.3644662 -0.61836576 2.9544504 0.52455395 5.2237406 -2.4010377 1.5085117 -0.0025122352 -0.180202 -3.5839005 1.1257799 -0.02317241 1.1471684 -2.025427 2.648348 3.270682 1.8780075 0.599902 2.1783874 2.6154156 0.9836203 0.47390985 0.77972686 0.7189557 -1.0862312 0.34021306 -2.998013 1.9092829 2.4121766 -3.2318883 2.0246482 2.900711 0.8731663 0.71832347 0.92780113 2.4490135 3.2075307 -3.2355855 0.22726911 -1.4558107 -1.7520537 -2.8018062 -0.09431073 0.72360903 2.3622901 -3.1970286 -3.2375324 -0.5887041 2.0009904 2.3285508 -3.4893627 -1.0594966 2.1957982 2.0716484 0.4418178 -0.0059800223 -0.28910664 0.14079116 3.1349034 -0.5356765 1.3674175 1.0414948 -1.9567473 -2.9004867 -0.9871726 2.0276408 -0.3220899 -2.9312809 -3.451816 -0.60643077 -1.3781109 -3.3603761 1.1877607 -0.45500302 1.8463576 -0.69706297 -1.6484871 -2.7605648 0.16640368 0.5316407 -0.9060115 1.0992124 3.1524127 1.1811297 2.6316078 0.28974402 0.4149347 -2.378183 -1.8921664 -0.16060698 -1.224059 4.2203918 4.6537776 -1.8018756 0.59592444 2.9538784 1.4058962 -3.9751503 2.0748842 3.8724492 0.17411502 -0.89485 -0.1413174 7.1925006 0.30611438 -1.1362903 -0.16806605 -1.0974846 3.3428347 5.2977815 -5.6715226 -1.4731112 1.933579 -0.36490798 1.291948 0.41694736 -0.91229546 -3.7492807 0.36720917 1.3134197 1.5016949 5.5970297 2.2259989 3.4478588 -0.5357388 -4.9893103 1.221893 -0.18810216 -2.2464654 0.033065587 -2.856341 6.218873 1.997243 -2.736656 0.44849315 -0.3802595 3.0865228 2.6117544 0.36069512 -0.41269964 0.009806544 5.772713 4.444745 -2.8056154 -4.3326354 2.2596917 -2.444466 -4.9864154 1.2719744 2.1992693 1.1254458 -3.2903016 0.30800086 1.9236096 1.3717015 3.92521 3.7105815 2.4567316 -1.6320155 -0.9935359 1.1828446 2.8401072 1.4496734 0.51787424 -1.4926848 -3.7849932 -0.15174866 0.7936826 2.3193603 -0.6213552 -1.1045865 2.0734117 0.6664472 3.141785 2.6676266 2.2527473 0.47174656 0.87734103 -0.21697572 3.1765792 -0.19527714 -3.964055 -1.9046974 3.7445767 -0.7508431 -0.823692 3.3101606 -2.4678462 2.967553 -4.89164 0.60617995 -1.7420045 3.4772453 -2.1146712 2.0393105 1.3115566 2.603451 -2.5680072 -1.090655 0.99739814 -0.033578485 1.5873679 -0.7139316 -2.848879 -1.5805705 0.044728056 0.9646573 -0.2842972 0.05738642 1.6592364 -3.0654488 -1.1598274 -0.45429313 -2.6771047 -0.16603446 3.9501977 1.6058731 -1.7866309 2.148404 -1.4587244 -0.39745462 2.7705703 -1.9528036 0.5579219 0.03146553 0.17834015 -4.303738 -0.15820186 -1.6687329 -0.8624142 0.8621018 2.5366154 -0.2628053 2.024695 -2.8388302 -0.56341654 1.182356 0.9165552 2.667102 2.9632962 0.7778611 -2.155239 -2.0468562 -1.4121659 -0.78899163 -2.5768936 0.909811 1.4907454 -0.12462583 2.137246 -1.0035449 0.8145271 0.48042804 1.555083 0.11277373 4.4733653 -1.958041 2.3027766 -2.4799275 -0.93461525 -3.2336688 0.37261194 -0.83240825 3.8989182 1.7961046	4-hydroxy-2-oxoglutaric acid is an oxo dicarboxylic acid comprising glutaric acid having oxo- and hydroxy substituents at the 2- and 4-positions respectively. It derives from a glutaric acid. It is a conjugate acid of a 4-hydroxy-2-oxoglutarate(1-).
276204	-1.1886791 3.629158 -3.898721 -3.8395844 -3.7464972 -2.8962367 -4.4743915 2.1800494 -1.1156209 1.7973416 4.3806133 -4.8431377 2.6301305 8.38007 2.6627016 -3.883125 3.3038568 1.1013042 -7.9865026 -0.41492328 -0.100111306 -3.0158725 -0.6992534 -4.9361305 -0.28482026 -2.7510421 -0.008195758 7.890888 -2.3717484 -4.0732484 -1.5069486 0.5206628 1.2125965 1.3219395 2.2406664 5.0868387 0.45649174 1.1068078 0.7151089 -1.4686552 2.6800694 0.32848644 1.20398 -6.981975 -2.2153478 -2.1491804 4.117284 -2.2719283 0.7335028 2.6817622 6.0497217 -1.5525647 2.5408928 6.0072207 -1.0740694 -0.33864534 -2.3789396 -5.480284 -2.321956 -1.2058648 -0.010729641 0.09126049 -2.7378356 2.5614402 -3.8505132 2.4072728 0.96189606 2.4342225 -0.91190314 3.721998 2.906519 1.9536238 -3.95902 -1.0369077 -1.1244525 -1.8309411 -5.2798405 5.8849993 6.6913624 5.32526 -0.59581715 -2.2150362 0.9282996 2.7852511 -0.44869268 -0.0919671 1.2669634 -4.140211 5.355806 -3.0767732 -2.1582365 -2.7767904 1.9070221 0.2663548 -0.64309824 2.1209903 2.4653428 0.71714664 -2.4030237 0.003057897 -1.9901451 -5.2025833 -6.164118 -2.4358866 3.2680633 1.023883 0.48735166 -2.9436133 1.690876 0.06635583 -2.1756086 -2.5614772 -5.6272507 -3.0790503 2.9615502 -2.5381114 1.1291167 0.5059564 2.3241448 6.2717395 3.194057 -0.39177608 -0.48677358 -0.08128655 4.9988213 -6.825214 5.351452 2.9493103 -0.049401738 2.7456462 5.0210505 -0.5830511 -7.1084666 0.4320215 7.7683797 2.574028 -0.67273504 -0.65309346 5.544927 8.519553 -4.5205073 -1.3682452 -4.039637 4.110996 6.3512096 -7.973828 -2.3869572 0.055131383 -5.980917 0.8830364 4.1240263 -3.6309977 -13.787973 3.6727126 1.1696104 -1.8290875 3.3858624 2.9600148 1.6878098 -7.235571 -2.4263015 2.4627614 -2.9077873 -3.225493 3.5897074 -1.5439781 4.652414 4.5760107 -2.3430471 -1.9059943 0.2715386 1.8722899 2.8858955 -0.23260956 -0.96923304 -3.005659 5.522629 2.993813 -2.7056396 1.2821801 3.7861392 -0.7384176 -5.8695536 -2.7528448 1.9838392 -0.888651 -7.1119795 5.0801272 -0.94460297 -0.77120864 2.7237713 2.9150264 1.8244357 -2.322355 -3.1340497 -1.9815171 4.155745 -1.9987832 0.14929728 1.4096401 0.49716893 -6.508135 1.185859 3.1761534 -0.20573978 2.0821812 1.0047979 -5.3407893 4.441194 0.08046496 -0.72866976 7.5602245 2.1440792 0.6569927 4.105798 -0.05758126 0.8977896 2.382228 1.0496577 -1.3854554 0.6897453 -3.4019694 -3.4970021 0.20500645 -6.3800426 0.66124773 5.1587696 -2.0965886 1.5355762 -3.8500044 2.1724417 6.1234636 2.2152843 -4.5617595 0.51811737 -0.8156321 -1.4987836 -1.7365725 0.6544117 -3.2371633 -1.1930491 -3.6534185 -4.494947 -1.1772561 -1.4355102 -2.5834854 3.3574133 -0.28999546 -3.2448573 1.1101162 2.2569041 3.5028427 2.2441306 -1.2531002 -0.7955406 -1.2725648 3.7036548 -3.1416283 0.9178264 -4.909255 -0.94133884 -5.892048 -5.7558413 2.764812 -3.8933818 2.5165927 1.8344444 2.721338 -0.22277333 1.8110101 0.13218646 -0.99675995 1.9806892 7.7932425 4.379041 -0.8984198 2.5288577 4.4017124 1.8043842 -2.260333 -9.158308 -1.8125753 -5.206184 4.205375 3.8347127 -3.0686421 1.1290035 0.5205059 7.007218 1.5649927 1.3799827 2.5376675 5.96161 -1.0192109 0.6957497 -5.3956227 2.7267656 1.6050428 0.2821558 5.211675	Menaquinone is any member of the class of menaquinones that is 2-methyl-1,4-naphthoquinone with an unsaturated isoprenoid chain at the 3-position. It has a role as an Escherichia coli metabolite.
54675753	-2.0428896 5.676651 -3.3810844 -3.7909942 1.5160983 -8.355244 -5.8582025 3.842831 -3.714767 1.6651125 6.5544715 -7.692462 3.486715 10.5175 5.4447627 -1.7883554 3.486377 2.5927403 -10.825165 3.71603 -2.5623171 -4.7272105 -0.48039573 -6.674766 2.3099082 -1.807829 -0.53612196 8.079419 -2.8358755 -3.7922082 -0.538021 -2.6136665 3.6367254 2.218344 0.5951525 4.5294213 2.6026974 1.2610352 0.45863876 -1.1300519 -1.8479016 1.5794864 2.7638798 -6.324718 -0.86832166 -3.1958382 7.6180544 -3.0883048 -0.24720386 3.8706832 7.002844 1.6846863 2.4299333 3.694439 -3.5246944 0.19055578 -6.671905 -5.6208997 -2.030425 0.08030516 -3.1897142 -0.15306616 -2.7567499 0.1958656 -0.14052114 2.0951717 0.3670491 0.87901783 -3.5202353 3.8965356 2.91072 0.6025695 0.09598161 1.4245561 -1.5789561 -3.6421547 -6.8015003 9.327214 8.80595 8.117972 3.1299806 -4.2345405 1.9481106 -0.038978674 -1.4125367 -1.6158963 1.5993779 -4.126568 9.2819195 -4.6788096 -1.0859932 -7.7754283 -0.074993975 -0.70786697 -0.2468166 1.0475054 1.2652956 0.6528053 -7.9664755 0.22152905 -0.81120217 -6.5381365 -8.381309 -2.8545525 5.9443274 1.9461846 -0.23059745 -4.248114 2.7022002 -0.9372952 -4.129918 -3.9490209 -3.477176 -3.5706923 7.5194964 -3.0398734 3.4943323 -1.36328 2.021441 7.5574937 1.6751981 -1.045482 -5.462703 -1.9196421 9.335516 -7.5675054 4.0445724 6.6626725 -0.97561127 2.0319202 4.357317 0.3238678 -7.957915 -1.9162111 9.034574 5.048509 -1.9255139 -5.071213 2.5069897 6.5600433 -1.2938888 -0.120013125 -0.6517277 4.5137405 10.212079 -6.1033936 -2.1661422 1.4384921 -7.20803 -0.030279033 10.245821 -5.462584 -16.031668 2.8605096 -3.2966025 0.37041938 4.0740757 0.20764533 -1.416309 -8.323349 0.1285222 0.9263438 -1.79861 -3.5514944 7.661977 -1.450349 11.762774 4.085684 -2.0894365 -5.879137 -1.495515 1.2783948 7.5665646 -2.4562912 1.6000792 -2.3796966 4.646663 -1.7800499 -4.4283257 4.190781 5.560166 -2.209759 -9.223649 -4.849661 2.6006143 -1.707217 -8.349776 2.5882113 -1.7148603 0.22036307 7.6727524 -0.73802394 0.33600467 -0.7535608 -6.698752 -1.0201457 6.066248 -1.791897 -0.63177866 -1.0652323 1.6937959 -12.248183 1.4726622 2.4923198 1.8866591 0.5309098 -0.3053134 -4.626828 8.142343 1.6097034 0.07608056 8.503314 3.1388257 -0.40782756 4.2227983 1.3508732 -1.1277618 3.028569 -0.15015365 -4.002417 2.2296417 -9.364206 -6.294558 -2.0988498 -7.1639123 0.03659924 6.9149723 -4.6226964 1.7109121 -4.327958 4.2495403 9.2760315 5.2533083 -2.7647238 -3.5325794 -1.0946488 -3.6344697 0.78952026 0.15121421 -3.597855 -0.68788177 -6.565713 -5.4621644 0.24255994 0.6556761 -3.1037114 3.0554614 -0.31135494 -3.3934517 2.4349194 2.580661 8.032875 1.8792238 1.0802189 -3.210329 -0.7247885 4.9159856 -4.477049 -0.9681201 -7.2502093 -0.79151607 -5.875227 -6.437777 2.7735088 -8.782131 -0.6992162 0.51277107 1.8640625 0.9134201 4.7258286 2.6378965 -2.1670017 -0.18431213 11.268748 7.9637523 -2.9426358 4.5562696 7.754266 1.2403665 -1.4651858 -9.986747 -8.100142 -5.0628242 8.489028 4.474896 -4.6619425 2.91133 -0.4442869 7.724874 1.6580443 -0.29686356 2.2968311 6.9402885 -1.381719 3.0389605 -4.841113 4.989701 -1.4356605 1.5983081 4.8526273	Aspulvinone E is a 4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one in which the double bond adopts a Z-configuration. It is a marine metabolite isolated from the fungus Aspergillus terreus and exhibits antiviral activity. It has a role as an Aspergillus metabolite, a marine metabolite, an antiviral agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one and an aspulvinone. It is a conjugate acid of an aspulvinone E(1-).
70746	-0.07989499 5.2158546 -1.0300701 -1.6315246 2.3856194 -2.7857544 -5.8366795 3.5172873 1.3193476 2.841797 2.6237488 -4.560361 0.15678991 5.755619 2.9666886 -0.30314052 0.15192606 -0.1539052 -7.7430854 0.8490765 -3.4443357 -0.4100985 -3.8258586 -1.473331 -3.2335134 -0.35358667 -2.1178496 1.6761186 0.68276167 -3.2150822 1.8903593 2.4826024 1.9947841 2.4719403 3.9255908 0.9460389 0.9373715 2.405901 3.1448963 -3.7667544 -0.7086892 -0.34213907 -2.739892 -1.8121859 -2.61607 -0.98951596 2.3482344 -0.22629416 1.2210231 1.781748 2.535344 -1.2577798 1.7572336 2.5962129 0.84506667 -1.3892496 0.85894763 -2.4080393 -2.6240935 -2.7463632 -1.7581384 -0.31525314 1.821803 0.9263385 -2.7402446 -0.86546147 -0.8172412 1.1640764 -1.5589175 3.3455343 -0.40933168 0.07789451 -3.600016 -2.102575 -1.3862884 2.3202283 -2.8214073 2.8592489 3.685768 2.9863374 0.47701147 -1.2358153 2.6026015 3.4133732 -1.5106274 1.7863677 2.5501328 -0.38092667 2.3183415 -3.9638417 -2.4680479 -3.342736 0.7590383 -1.619404 -0.43051088 0.52260953 -0.08787435 -0.9033987 -0.857176 -0.27082622 -0.10671575 -1.2590971 -2.6772919 -0.5139965 2.7333612 -0.9272524 2.763844 0.60875434 0.51941407 2.3755865 -2.2001092 -1.0560544 -2.5436811 -3.6658216 5.021672 -1.630039 2.2330344 1.8449497 4.492326 3.3207297 3.4257207 -1.8775438 -7.252302 -0.38002408 5.041607 -1.3294519 7.8740187 0.55349636 -0.120779194 2.9077537 1.6253473 0.8241359 -4.7881894 3.0213783 7.0892625 0.9048591 -0.22704232 -2.9891453 4.40543 5.442322 1.0082722 -2.39435 1.162079 4.5986385 3.0998402 -1.8940609 -2.2878523 4.222968 -7.590531 0.4387244 4.0710454 0.14584085 -7.9493523 0.21203929 -1.6418042 -2.241926 4.143068 2.0487385 1.8478245 -4.459791 1.7172987 -0.42483085 -5.3167944 -1.1860374 1.8770081 -4.5681562 5.812194 2.076818 1.7542706 -0.86526823 -1.0528057 -3.6479518 5.0352015 -3.7766924 3.2407386 -0.8183503 -0.10156795 -2.4878192 2.369568 1.8194009 0.71169543 -2.1576688 2.2541404 -2.7128937 6.095496 -1.3269926 -1.9241726 0.91682523 -0.4158936 -2.4313564 7.7947593 -0.4891714 -2.265799 -2.4070444 -2.7611313 -1.1439987 -2.91443 -3.0075502 0.2844742 -2.201285 3.813148 -2.984824 2.9025598 2.6200738 0.10403251 2.5152614 0.50236994 -3.2672083 4.9368424 2.3015833 0.19794592 5.8873076 3.6478186 6.721381 2.8398829 4.614481 2.6367998 4.8302555 -1.6141628 -0.6829797 1.146322 -11.21195 -3.0358498 -0.33314782 -3.9654038 -2.259388 3.4461598 -5.4258356 2.33275 -3.979137 -2.5757039 3.5461118 0.04336515 -1.6205773 0.13157469 1.9570549 1.6255199 0.07479089 3.10471 -0.33454657 1.990063 -4.708849 -2.7859435 -0.024321333 0.7398704 -0.55984676 1.8062637 -0.6734934 0.14165919 -1.2751856 2.3838034 1.1628023 3.6928651 -0.20062818 -1.2083087 2.255097 0.675406 -5.9202724 -0.055902272 -3.5591817 -2.4581285 -1.2315958 -2.60624 3.592112 -2.7239892 -0.078495145 -1.2838775 1.4514486 -0.21632926 2.228331 0.3672674 2.0369802 1.6830602 1.9516551 6.3148727 -3.9127092 2.896905 0.0125504825 -1.1201332 -0.31780633 -0.41226673 -2.7149537 0.46843863 1.658199 1.147598 -3.9138067 0.67286354 -1.6202893 0.055975407 -4.0867615 2.1775348 0.38714018 1.7050159 -2.0388806 -0.20367277 -2.3700407 0.8361179 2.0882888 -1.5999352 -0.5408027	8-azaadenine is a triazolopyrimidine that is [1,2,3]triazolo[4,5-d]pyrimidine bearing an amino substituent at position 7. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a Mycoplasma genitalium metabolite. It is a member of triazolopyrimidines, an aromatic amine and a nucleobase analogue.
4166922	-0.13599646 8.275517 0.29969516 -5.177356 0.65554535 -7.2355556 -7.5626397 3.9871032 -5.443124 3.1567302 8.162237 -5.878821 -0.30581242 5.269358 2.6400054 -0.54456574 2.9756136 1.7566644 -14.25954 4.6978817 -8.9591875 -3.9964364 -0.2209927 -11.078547 -3.4407437 -0.2966674 -0.021470536 11.006462 -4.4797354 -5.219623 0.5553417 -2.090342 1.4067585 6.1356745 1.6029617 6.8481426 3.5339172 5.641426 -2.6970656 0.281585 -4.506512 1.6372825 0.9470697 -6.2567787 -3.244204 -3.0648115 7.7299438 -2.4182727 -0.9655122 6.223189 8.253891 3.382163 6.5548286 0.6930041 0.90524083 0.4584106 -0.9915957 -2.6337533 -5.1406136 -2.6750276 0.47951588 -4.5559664 2.6124108 6.659572 1.2999774 0.102152824 3.0917633 -3.4953096 1.0242188 4.225926 -0.23993817 5.180778 -2.7073152 5.1322117 -3.1062338 0.54642725 -4.7327094 6.7664022 7.277214 6.817799 0.48840868 -2.211998 3.5220125 0.25498685 -0.14772585 -4.731205 5.2712774 2.6673787 13.47743 -1.682077 -1.491717 -7.8734536 0.25537923 0.71004754 2.7902637 3.923357 0.6672036 0.630125 -3.7929602 2.3584697 0.56239796 -0.7423812 -5.124164 -4.3241186 1.767472 1.368877 -2.7529042 -0.46299088 1.6242965 6.49802 -4.5941005 -7.960971 -8.1081705 -3.5091424 5.3594255 -2.4081962 0.18206745 3.0375526 0.9733893 4.820226 2.700234 -0.9680175 -7.157347 -2.2609894 6.4540453 -9.000082 7.0548143 10.253101 -0.8491517 4.167971 7.266743 -1.6788063 -8.083829 4.3312845 6.6788783 3.1246102 -4.036753 -1.5572579 5.215691 1.1243093 -5.9031982 -1.7490121 1.2798901 4.7437944 13.926334 -13.570574 -1.299483 5.685163 -7.900904 3.614636 8.778549 -4.703679 -11.440534 3.224606 -1.9451354 1.7425218 4.6247 4.5432086 5.96634 -5.835096 -2.4481602 -0.65881145 -5.4485216 -5.356257 6.398464 -1.6816984 13.721167 5.401107 -5.4656763 -1.015604 2.0404756 3.079714 5.6563616 -3.6529186 2.9696832 -4.7963243 8.8977375 1.8477229 -8.66827 -3.4658077 6.9250445 -0.3476959 -7.3296747 -0.5056112 5.067651 1.6529602 -5.478962 3.8503332 0.16133925 2.3414326 6.867195 1.3994231 -1.2116024 -1.9149377 -2.0101635 -0.64436483 2.3455994 -0.35982347 -0.77903295 0.040575624 -0.17729706 -8.586051 2.68421 2.5970442 2.011314 0.16149226 -3.3687465 -2.4856994 5.512696 2.4976513 -1.070004 6.0361347 2.3535404 0.6587949 2.6409912 3.8201046 -4.729024 3.5936775 3.8713336 -4.010938 4.52485 -7.107656 -6.6486406 -1.0185235 -12.891545 -0.6194479 3.9986374 0.5206512 1.0179085 0.057819128 3.0648246 11.125048 1.7853256 -4.72563 -0.75175 -0.90905404 2.8529832 1.1277982 -2.4765592 -2.377869 2.1855085 -2.778955 1.7487464 -2.6582513 3.517859 -0.32630032 1.8453213 -0.40783298 -5.154091 5.691474 2.3916268 8.743616 6.628645 0.28139198 -6.6607847 -3.1362834 4.5040936 -7.103756 -0.8316468 -2.9011002 0.037033677 -1.5663269 -2.8171802 -0.14287195 -3.297475 -1.9003127 -0.8193189 -0.8647562 3.7717752 0.85711837 3.0475132 -2.7030804 -1.6150496 4.4642754 15.514095 -0.46672726 -0.2777699 1.5673815 1.8204564 0.40135723 -8.174656 -8.696646 -7.4421225 5.5642757 7.589299 -1.7190869 2.6081266 -2.1926837 7.2972956 1.2608624 3.837977 3.1413903 12.508739 -6.755662 3.2391782 -7.929834 -0.19100285 3.9327211 2.7108226 4.7645636	Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether is the (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) diether of bisphenol A; a small molecule that inhibits transactivation of the AR amino-terminal domain (NTD). It has a role as an androgen antagonist. It is an organochlorine compound and a diether. It derives from a bisphenol A and a glycerol.
16019966	6.688976 21.679783 4.6796846 -7.0074396 6.7757163 -24.757862 -3.7214437 15.340149 3.4135118 14.6668825 17.167786 -15.060539 0.4937309 8.950618 6.133749 -8.643794 8.585161 0.7910145 -35.124577 14.534966 -19.356108 -17.844847 -18.409079 -18.383102 -17.110237 8.191645 4.3655868 20.17299 -8.364586 -15.182598 -0.063079655 -1.1376967 2.9491854 16.77795 21.845385 9.403202 3.303849 21.104937 0.2792987 4.514282 -12.102975 -1.2920332 -5.278922 -8.191342 -20.879007 0.72705525 7.372354 0.52216613 -2.6100466 10.756674 21.7119 0.8277064 13.624766 12.624843 18.543518 -6.7245154 2.41553 -0.8014794 -7.968178 -14.3013 4.3548594 -14.594489 11.002122 19.997086 -3.92943 -0.52739 5.663611 1.4335301 6.2999263 1.9934078 1.2942891 6.869612 -21.90127 9.720594 -0.6861809 3.688467 -18.242392 11.507827 6.2990627 6.4158916 -9.264982 -8.987617 -0.049542032 11.7175865 2.2979739 -2.7866554 12.058754 6.2206326 18.87452 -12.608407 -3.7206044 -0.57883704 9.639156 3.1791918 -6.460798 -0.7920633 14.338758 -2.5432403 7.0249767 4.2744117 11.296478 9.428627 -13.059148 -1.8843257 -3.0010319 -0.94097006 1.8093543 0.2884268 8.371206 23.757082 -18.649086 -3.406812 -14.629869 -3.97553 13.025647 -2.4301379 -4.5200458 3.7896483 14.754011 15.602859 20.129578 -0.7394772 -24.449356 -0.38203022 13.170372 -25.795256 30.156347 17.821619 -4.7592254 22.9725 15.7526865 -1.0688603 -18.871126 20.126728 28.46295 -0.5705255 8.828869 0.66257185 29.714622 17.31455 -2.4307122 -4.998879 4.959307 17.487745 29.323063 -26.308212 -8.222578 28.393763 -25.72266 4.0143943 15.885308 -0.12982684 -25.819305 4.890819 -8.48868 6.4560437 19.947758 22.803396 27.43619 -12.839693 -16.91803 2.4271662 -23.014482 -10.974876 10.63163 -10.559511 30.802576 14.384944 -16.633585 -0.6596505 7.2182035 13.964522 12.255113 -5.570163 1.1062533 -5.6773624 27.441616 10.101176 -4.361312 -5.6648602 1.665233 -2.0216618 -7.7346296 -1.6078721 17.387089 2.627615 -2.7530572 -4.996244 3.8074257 0.014964074 15.718575 14.444578 3.564585 -5.4718547 -4.0031486 9.179186 4.1069856 -2.1677105 -1.0705369 -1.3079048 -8.388215 -10.23122 12.978124 15.776757 3.4437733 1.7746295 2.6536245 -4.70318 12.18439 12.593993 3.3763094 5.1270614 2.563456 0.7648433 2.3714018 11.40089 -6.381708 6.829102 14.47022 -2.5552838 -4.8132396 -6.085511 -9.53979 9.516796 -20.764011 -8.753202 -7.87697 1.3115786 0.06572847 -0.6381116 0.8437184 12.618775 -7.4360113 -6.524411 -0.45195284 1.9237827 20.207605 -4.5728087 -5.473496 -6.2870755 5.1331573 -0.3168131 -0.6261157 -5.5536118 11.983172 -1.0160413 1.2913759 -9.223752 -5.196138 1.7282991 16.269236 7.935126 4.761675 1.3668514 -1.3681848 6.7153754 6.851376 -21.49913 -7.7758493 -4.4366617 -2.3316557 -10.686081 -6.0243745 -3.9808526 7.241995 -3.5334768 10.255022 1.2759919 11.200894 -7.1462927 -1.5298282 4.963876 12.73912 -1.7358892 21.081034 9.067878 -4.2143373 -13.014718 2.3490932 0.5626652 -0.30813724 -5.0311494 -8.965809 0.975711 14.250597 -7.887391 0.503045 -7.487154 10.872613 -3.0793355 15.726186 -3.9681072 16.156656 -5.984789 3.8997207 -17.898413 -1.2019216 8.715219 7.0193286 8.073963	Trans-dec-3-enoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dec-3-enoic acid. It is a medium-chain fatty acyl-CoA, a trans-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-dec-3-enoic acid. It is a conjugate acid of a trans-dec-3-enoyl-CoA(4-).
45266646	4.5872183 18.28437 3.8242607 -2.5503666 6.823365 -25.04668 -5.0130057 11.802019 11.552169 8.459729 9.1592455 -12.497393 -7.308905 14.359052 7.941028 -7.2826247 3.4849906 -3.4906363 -28.11487 11.766151 -13.567365 -14.343767 -19.073858 -6.887451 -12.228882 3.8307216 -3.606018 9.9868965 -0.26669458 -14.521489 0.33722544 -0.8248667 5.063787 7.163862 18.48661 1.240556 2.111779 12.622856 3.685181 -2.7660325 -14.461194 5.4251647 -2.4755397 -4.132399 -9.032266 1.895953 6.7161317 -0.37455744 -2.7604332 6.552472 17.58586 -5.6891847 10.989706 7.234165 15.309573 -4.613934 -5.412738 -3.5276504 -11.043693 -5.506141 5.903986 -7.51889 2.9280763 4.54327 -6.805041 2.3303776 2.375371 1.1543148 0.7732346 -1.3046602 1.2497935 4.1928773 -14.783703 2.575026 -2.9329984 -0.4077252 -18.813696 9.974938 2.2944763 6.2182355 -2.6916862 -10.8495655 -1.34835 3.0885625 -2.3685308 0.29127815 13.081434 5.3569 8.80721 -6.3540363 -4.3110237 -4.772825 3.157483 -0.3360933 -6.156842 -1.3013318 11.836688 -0.88140285 -0.9374008 -3.4243696 6.793275 1.3254248 -14.440634 0.3162816 4.834541 -1.047473 6.070175 -4.256476 5.116878 12.403668 -9.058297 0.43313178 -3.9984806 -4.52515 20.777777 -3.023109 1.0779216 -0.21052964 15.843822 10.150759 17.68869 -4.8865905 -22.648373 -0.4974495 12.144744 -21.632944 25.556234 11.810506 -3.46016 13.386554 5.2806063 5.0949903 -16.703665 16.506468 27.30563 7.01252 8.838118 -5.7306647 18.287449 16.309437 -0.35308647 -1.9279324 6.0933585 8.884151 25.635695 -10.669779 -4.3922443 21.887165 -17.43831 2.7083948 16.987503 1.3042533 -23.397778 -1.5752385 -2.281944 5.493097 18.567234 12.336263 17.95851 -8.871077 -10.274071 0.8375506 -16.768213 -4.3424196 8.00425 -12.850604 32.628517 7.4073353 -11.75931 -1.4402041 8.736486 4.1678014 14.654428 -6.711037 1.4424217 -2.471959 13.545881 4.735212 5.852419 1.618982 -3.4419587 1.6456242 -7.5228252 -8.213287 7.888178 -5.4349165 -2.7179253 -4.662165 -0.5129385 -5.8695097 18.163465 4.8914437 0.30371374 2.4314673 -8.142702 3.2330256 0.7081218 -4.8521934 -3.0690765 -1.8636403 -2.9967597 -10.419744 8.241836 16.593285 7.6258717 4.6412225 2.1928978 -6.2798395 10.395627 12.424709 1.0805072 3.1812265 -3.4964724 6.6498084 -2.7104635 10.231636 0.12304434 7.095528 8.686943 -6.064505 -0.54105526 -16.04606 -7.6479917 4.087314 -8.693148 -12.583538 -4.513556 -5.4473734 6.766853 -5.023423 0.14256334 10.358911 1.5103492 -0.35576594 -2.4241457 -0.6610022 11.99273 -3.7917185 -6.2588387 -5.244935 1.8247288 -9.293716 -7.776046 -2.818303 10.105172 -1.2050586 4.644441 -4.728556 -2.3418012 -3.8920581 7.0487547 9.96974 5.1317115 1.5399907 3.3928683 12.612014 -1.3307186 -18.994398 -6.6866817 -5.0325685 -6.125374 -5.3958263 -0.4535619 1.3630161 2.0495849 -5.3418617 1.1550009 6.436561 3.7446241 -0.12631284 2.0203664 6.9437656 11.345944 1.0020988 21.423649 7.493468 6.0894737 -8.315992 0.4123584 6.881837 5.549738 -10.301314 -5.728602 0.50052464 8.955356 -12.976905 -0.05178134 -9.8659525 5.4570065 -3.6058846 9.459721 -0.5027926 14.697274 -5.958529 6.342941 -12.709904 -6.277658 2.982229 5.394132 7.3933883	Deamido-NAD(2-) is dianion of deamido-NAD(+) arising from deprotonation of phosphate and carboxylic acid functions. It is a conjugate base of a deamido-NAD zwitterion.
44140614	-3.950444 16.825615 -5.3050632 -6.771607 8.515705 -15.871144 -21.984646 12.036734 -8.152988 11.1151905 13.846659 -17.668436 -0.5827663 18.992434 12.831945 -5.741618 0.7286534 2.0317993 -22.982126 6.9576974 -16.512144 0.801948 -4.9059353 -7.800653 -2.2312188 -1.4706014 -9.273612 13.5955305 -1.8399533 -13.582997 0.65681046 0.47133404 7.1626673 2.752345 1.0322313 5.067258 9.072676 6.9935193 5.640292 -1.6253488 -6.2609725 5.420303 1.6161698 -6.4162707 -8.062075 -6.8438516 21.308363 -10.116814 -1.7145883 4.107783 16.908504 -0.866573 8.927359 8.1304245 -3.6762872 -4.572754 -6.8262773 -11.343139 -13.82786 -0.9592183 -2.0624247 -1.3589058 1.7555529 -0.19103628 -7.6835346 3.3766875 -4.7694654 1.6247816 -4.591801 8.248368 -2.8011835 2.2280047 -7.2506537 0.4076804 -4.047208 3.545322 -10.109314 13.149268 13.514859 14.309661 7.1948833 -5.125628 6.9867735 1.7074351 -9.501207 0.04258243 6.315805 -6.5002375 14.374162 -7.601499 -5.120089 -19.861504 -1.5209771 -1.3945463 0.54485327 1.3269882 -4.458995 1.6875337 -13.624986 -1.6192362 -11.64133 -7.2887034 -10.267468 -4.232964 7.8289537 0.104213834 4.723371 -8.2036495 5.203324 5.642647 -7.365931 -8.2377405 -9.429662 -9.0323715 18.522062 -6.197905 10.281725 4.3803434 8.202257 10.34671 6.389402 -5.692265 -18.97879 -3.6534727 20.409594 -11.043313 17.121784 11.510836 2.8223786 2.8986533 8.584656 4.618356 -15.734311 2.8374124 17.05411 8.906103 -4.272351 -17.096996 1.633577 14.978731 -1.3495706 -0.09758271 2.569603 12.755465 20.405806 -11.904174 -4.245417 5.771605 -21.097282 2.103829 25.677372 -13.024829 -31.089733 3.5915136 -7.123423 -3.4304886 6.3774166 0.11942345 2.1700513 -17.594204 6.2056413 -2.9188938 -15.98519 -5.5224433 11.834811 -11.578577 25.23781 7.7931595 -2.4526496 -9.477227 -2.6360943 -13.174815 18.403635 -4.9578443 12.171338 -10.52526 4.4626303 -8.855409 -8.245137 0.5099411 16.174389 -1.5346742 -4.489083 -7.467538 14.401694 2.093259 -18.09519 5.919612 -8.400364 -4.3974385 25.840565 -8.621157 -4.847859 -7.181458 -14.559424 -8.403384 1.2747195 -4.2869377 -1.3064455 -5.0750833 7.3092804 -22.92793 6.6464357 11.781037 0.15063855 8.445242 2.8405304 -7.5739374 21.968336 11.727271 -1.7532011 19.97139 7.4875546 15.832062 9.727709 9.965942 -3.310808 9.786061 -5.1929398 -7.1205153 7.643886 -35.336838 -16.87838 -9.216307 -14.326556 0.43793336 16.98835 -9.169977 9.60536 -12.705975 1.8097503 23.086737 6.543609 -5.546155 -6.0648584 3.2669158 -4.886822 2.4063125 8.706832 -2.2098014 2.048459 -18.095793 -13.27998 1.3498253 -0.5246341 -5.8034487 9.903889 -0.26492503 -14.202853 0.40761137 6.361609 13.793091 15.938519 -5.6486793 -9.886085 5.151006 5.431623 -11.652442 -1.491165 -15.623329 -6.023981 -3.1306374 -13.125089 15.057351 -13.519677 -2.745163 -10.751643 -0.046499133 -0.12735298 14.060423 7.0669465 -1.6684276 7.7470865 18.029667 29.13595 -13.902752 11.746932 10.973888 -3.9701865 -0.3995111 -12.172125 -20.203032 -7.1645665 16.83133 7.759346 -10.112564 11.38231 -8.582876 4.5578218 -6.6289577 7.465536 5.596641 10.899663 -9.944009 3.1096737 -7.5268693 1.1895131 2.9653652 -0.45002154 4.1650944	Tris(1,10-phenanthroline)ruthenium(II) dichloride dihydrate is the dihydrate of a tris(1,10-phenanthroline)ruthenium(2+) dichloride salt. It has a role as a fluorochrome. It is an organic chloride salt and a hydrate. It contains a tris(1,10-phenanthroline)ruthenium(2+).
216239	-4.0941467 7.2404613 -3.826329 -6.4308343 4.7312565 -8.346875 -11.361574 3.2809572 -6.13165 2.1635058 10.038926 -6.2666287 1.949283 6.180583 2.7174227 -0.43939435 5.498747 -2.3054106 -14.678088 8.645971 -12.743303 -4.1242194 1.5018768 -10.878832 -1.8402961 -1.8183632 1.797362 8.473725 -1.7797854 -7.068511 -1.7682722 0.07488297 6.9694 9.3348055 -2.9312375 8.973064 8.190505 4.7802773 0.9415753 1.2329943 -6.422266 2.884797 0.6786172 -6.6178865 -3.9481428 -6.573479 12.047565 -8.071025 -1.9179269 5.18735 11.660568 5.0262947 8.883817 3.7577138 0.4916977 1.8259704 -0.9652368 -4.9857287 -8.182646 -2.4130504 3.8416307 1.409842 1.3739009 1.1885747 -3.1801498 4.9449067 3.695745 0.66915464 -0.152618 5.241395 0.5569321 6.7853374 -4.881951 2.2631397 -8.068376 -1.005745 -5.3676753 4.1770034 12.030009 8.265099 4.1292195 -5.8455253 -1.0643909 0.86149836 1.8295786 -4.942282 -0.18498772 0.017295018 12.6243725 -0.37431943 -8.263427 -11.861039 -0.99185115 6.2013893 2.5920646 2.5061269 4.6745677 -1.7155393 -10.022766 3.5172534 1.0503716 -4.2957964 -5.743545 -3.7604706 1.1202315 2.1133792 -1.0161914 -4.8259487 1.2796806 7.4748607 -7.962054 -6.6340036 -5.1975737 -3.424691 2.9791238 -6.562559 1.8021431 4.922387 -0.22298418 6.3818116 5.398901 -9.027039 -6.7094765 -4.0993953 10.466523 -8.342221 13.115141 9.620392 -0.035199836 4.564026 8.24699 -1.6242017 -14.524147 8.934787 9.627358 6.0205503 -5.1495886 -9.227922 4.5210953 6.4612546 -0.5671882 -0.9961722 2.5642087 6.7970963 13.842084 -16.429108 -5.269467 6.322285 -11.152666 2.7039819 10.263311 -8.4723625 -11.117771 5.345015 -0.8447659 -4.5949235 7.3184 1.432729 0.8120667 -9.384357 -1.4851371 -3.4451082 -8.758072 -2.3754861 4.891467 -7.4009514 17.013857 5.39746 -6.723659 -7.566189 -3.312343 -3.32728 12.886096 -2.4467986 9.517361 -9.670642 8.408239 -0.13085642 -8.679972 1.7021902 13.109329 0.654873 -4.2949657 -0.63878244 8.961223 1.6779261 -12.104744 4.583852 -1.5069633 1.9624617 17.195438 -2.6447518 -0.22487445 -6.82308 -6.04045 -5.06528 4.329609 -1.9094609 -1.7566364 -0.46894264 2.1292746 -11.78732 3.6821787 4.3782744 -3.2019272 3.3238246 -2.301569 -1.8021826 9.753628 5.188486 -5.0841136 11.312678 3.8578074 6.5764 10.87058 5.785959 -7.931591 5.817503 -5.4617734 -2.1126814 8.130843 -12.7479315 -14.430821 -6.899393 -8.425988 1.2153794 10.4256735 -4.5636377 3.421537 -3.2221212 1.7954242 17.845802 1.3515697 -6.4112697 -3.1983385 4.7677135 -3.541333 2.674857 2.7171881 0.29807937 3.2459362 -4.3577943 -2.7848918 3.6138406 -1.344472 -2.90753 9.416634 1.7057875 -9.79931 3.119057 3.4725995 12.038953 12.037865 -2.181354 -13.853964 0.6612879 6.894394 -7.0244308 3.3463705 -8.559771 -2.555901 -1.8568065 -5.920173 4.7335515 -11.0540085 -2.4429553 -1.7325984 3.9273818 3.0714982 4.390468 5.1134214 -2.7831993 6.098023 11.388746 19.470589 -11.457498 4.032582 7.7295866 0.19868368 0.88138956 -15.132281 -8.9333 -9.019802 10.866445 6.904594 -2.405448 3.6886196 -6.2452254 4.0971684 -2.6027915 8.264048 2.7149105 10.191421 -5.790943 4.0150604 -9.545929 1.0102623 7.6867676 1.9871572 6.0490646	Sorafenib is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 4-chloro-3-trifluorophenyl group while the other is substituted by a phenyl group which, in turn, is substituted at the para position by a [2-(methylcarbamoyl)pyridin-4-yl]oxy group. It has a role as an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, a tyrosine kinase inhibitor, an angiogenesis inhibitor and an anticoronaviral agent. It is a pyridinecarboxamide, a member of monochlorobenzenes, an aromatic ether, a member of (trifluoromethyl)benzenes and a member of phenylureas.
6950576	-1.3729688 2.7501004 -1.3358964 -2.6414804 0.2069835 -4.6239557 -2.1878235 2.2649174 -2.657131 0.96161073 3.073594 -4.38936 0.973501 2.659398 1.3045335 -1.3198624 0.51484746 0.31115097 -6.9191985 3.2517846 -3.5281746 -2.9266903 -0.75527036 -3.9869208 0.43846217 0.17490473 -0.2609613 2.6544685 -1.6598984 -2.8191743 -0.58041644 -1.2508607 2.4366517 1.8240237 0.41518286 2.3751729 0.6698589 1.8174795 0.29961306 1.9615097 -2.4461927 0.82219696 0.7768542 -2.0982513 -3.3655508 -0.58725053 2.5211198 -0.24851322 -1.6288854 3.0910592 3.4755902 1.1159589 0.322885 1.8285075 -0.32751042 0.088761196 -1.4912544 -1.8677784 -2.0703356 -1.0695173 -1.5219258 -1.6373287 1.8995848 2.5124612 -2.153802 2.229598 0.3967533 0.764747 -1.268445 2.594251 0.84492326 2.5680132 -2.0359304 0.11444214 -1.46684 -0.9946964 -1.9771355 2.860249 1.9204962 4.3255644 -0.83670324 -2.022248 0.35148054 0.61749023 0.12617329 -1.7230449 0.8767228 -0.024582058 3.9383519 -0.26954705 -0.27192226 -2.5890079 -0.4646118 1.4331906 0.12599458 1.2140903 -0.09426856 0.043169726 -4.6725535 -0.19013467 0.6323963 -0.79569685 -3.385376 -2.4057062 1.4596133 -0.44988143 0.07589221 -1.310575 0.643951 -0.82646286 -0.94215655 -3.1866434 -2.9489431 -0.81412935 2.2115784 -2.0570574 3.2480917 1.1719395 1.1081587 3.5786176 0.08355968 0.06874293 -4.001957 -0.46537554 3.341032 -2.902089 2.4616387 3.9893162 -0.31088185 -0.33897424 4.4681582 1.0611635 -4.1835003 1.1393614 4.630089 1.6507622 -2.0457723 -2.0988212 3.7273045 1.3468529 -1.166925 0.42235315 0.2751572 3.12415 6.958756 -5.3804016 -1.4217734 1.3983669 -3.7899034 1.4505368 4.845353 -2.8925443 -7.032046 1.6412303 -1.3337507 1.7033743 3.9515858 1.3560281 0.92816126 -3.409081 -2.23439 -0.24622764 -1.303708 -3.0890183 2.4301288 -2.8688052 7.6153703 2.4761024 -1.124001 -1.5974823 -1.0475354 1.0108135 3.424024 -0.6426206 0.99155295 -1.8908617 5.863936 1.0893772 -4.6904984 -2.9604647 4.896505 -1.7257853 -4.976338 -0.7551583 3.8803194 1.5423802 -3.6417627 0.48886803 0.3212589 1.0923301 4.427164 1.2378501 0.9622584 -2.8100936 -3.6180544 0.30940205 1.3600923 0.32732546 -0.2543717 -1.7506953 -1.4915366 -4.908516 1.2156291 1.1984558 0.35627759 -0.55724096 1.4024572 -0.9539083 4.1700153 1.8773613 0.33366752 3.537577 0.19314429 0.6530179 2.4091733 0.6269131 -3.2820048 1.4901534 2.0909922 -2.0616343 0.057812437 -1.9610269 -3.3020542 0.8133851 -6.0167975 0.296363 0.7985094 -0.38799354 -1.2511917 -0.043508433 1.3448744 5.163142 -0.54990745 -1.6232467 -0.98916984 0.32534802 -0.45105237 -0.060538895 0.16116585 -1.1716735 0.32422423 -2.0010533 -1.3981538 0.09549963 0.3619157 -2.4003758 0.23500335 -1.1641408 -2.3618135 1.8700769 1.7640097 3.791271 0.16852403 0.7211404 -2.6108046 0.21531215 2.920911 -4.0618253 0.5478071 -1.8401392 -0.96859 -3.2413695 -2.2695084 1.2496343 -1.820989 -0.802868 1.398052 1.0290474 1.4688452 0.9896025 0.1502854 -0.41937196 1.2869893 4.944985 5.3216805 -1.786587 1.1554713 2.0116284 -0.6691198 -1.2003665 -4.414469 -3.8724546 -2.2484078 3.1595025 3.6449387 -2.522238 2.7958417 0.1851871 3.4348123 -0.20081267 3.5385044 -0.16302532 3.3064551 -1.9873755 0.028834142 -2.6608849 1.3712128 0.09198105 1.8259746 2.5512865	D-o-tyrosine is a 2-hydroxyphenylalanine that has D-configuration. It has a role as a human metabolite. It is an enantiomer of a L-o-tyrosine.
12406	3.5494664 2.7286744 1.9088945 -7.5491285 3.7990339 -3.137072 -2.948618 6.6269975 -7.393861 3.5761707 6.221925 -10.172198 1.6353904 -4.248798 -2.5859113 -4.560672 -3.1676745 6.6928535 -8.867745 -2.5187588 -5.946533 -3.181863 1.6652486 -15.324275 -1.6759896 9.411471 -0.364468 8.48347 -6.724663 -5.1078873 1.8986517 -5.3258677 -1.036904 5.999397 6.6264033 6.312936 -6.974405 16.52705 -2.8586273 8.371766 -2.6550217 -11.84299 -0.41363013 -2.0998218 -10.632377 -0.7591274 -3.5386498 3.3747468 0.4241208 7.1234035 7.29053 4.4877763 6.231159 6.4668937 4.416791 -9.31006 2.367119 -2.5861595 1.3553348 -3.1933057 -2.877132 -12.862563 0.7749747 14.938387 9.385388 0.37447858 -2.6579103 -2.1544356 2.9381855 -2.497637 -1.4322529 -4.7984004 -4.300157 7.3749347 -1.6012527 0.8021566 0.99950194 6.574619 0.91961324 0.18595824 -7.529942 -1.3110987 1.0548407 8.50508 2.1090274 0.052875888 4.3617883 2.4340863 13.619903 -7.0429378 3.873466 8.936576 6.6086745 -2.4864635 1.6041906 -1.5610241 1.3350546 -0.04787173 7.6305366 10.116655 6.005956 6.1638994 -4.979308 0.7168711 -10.639172 7.607642 3.423572 2.6841147 4.2180557 10.697541 -5.014513 8.424137 -8.511963 -2.2811158 1.3854185 -1.2344525 -1.0637205 4.4332585 7.4407654 10.7521305 13.505383 5.1441083 -8.358139 -0.7376807 3.9125595 -16.096842 6.557832 10.850476 2.9569488 6.5735917 13.409857 -9.270933 -3.9616604 4.6300845 6.6815677 -2.9399717 6.68925 4.0625343 13.791016 -1.5840462 -8.534267 2.0691936 0.08337262 4.6875825 11.805566 -16.146448 -6.53323 12.329715 -8.712791 1.9630842 3.5074394 -0.18109374 -6.4606223 3.7072878 -7.357436 4.281929 5.93436 11.664553 15.978216 0.15721563 -9.775274 2.3044562 -7.183098 -8.437404 9.308642 2.7388895 5.2706823 11.270919 -4.5351796 8.6472645 5.0570154 10.430139 -2.629752 1.3367913 -3.1440485 -0.5781121 14.739546 4.996047 -15.033577 -15.542314 0.98728293 2.3874512 -4.3945785 1.3273892 8.6045685 5.3781404 -2.1602976 0.44374335 6.3635345 10.809243 1.4028199 14.166583 -4.716768 -0.062561676 -0.6293775 1.4830337 -0.2609135 8.229044 6.7343345 2.3773556 -7.656713 -1.4209392 3.4491615 3.4759455 1.628103 -9.847695 0.81298107 0.18189524 -0.8885797 0.33250397 -6.060174 -1.4898096 7.2901073 -11.177351 0.19328499 -1.5766096 -8.554129 -1.9925499 9.0871 -4.845428 -4.5688596 6.3413157 -5.7646937 4.8718553 -20.977037 2.8253596 -5.8098187 -1.1490083 -7.834708 8.876686 -0.8230977 1.7829074 -6.3983145 -4.9265456 0.28375712 0.9087704 12.69874 0.97657573 -4.1832843 2.551662 -1.696528 -4.5023217 4.9211564 -2.2706702 3.2912426 5.0437713 4.450917 -3.3705015 -4.7835717 8.6630125 5.88333 -2.1406405 -1.6957076 2.408378 1.789362 -3.5656476 5.907435 -8.47202 -8.848801 -5.606121 1.5044665 -5.6545725 -1.3177452 -5.6290746 6.9035225 -0.38725215 0.18658352 -9.492194 8.973349 -2.4003665 -6.273065 -6.0600443 1.1871094 2.5854354 -1.1718185 11.928799 -5.208813 -4.6629744 9.6832075 -5.5816565 -6.0974684 -2.3958597 -4.0190244 -3.163981 9.608649 5.395836 2.520609 -0.61061203 6.6809464 7.1111746 9.169207 3.6045957 6.176133 0.6030996 4.3705626 -8.51603 7.3139787 -0.79239726 4.220544 6.2077093	Pentacosane is an alkane consisting of an unbranched chain of 25 carbon atoms. It has a role as a semiochemical and a plant metabolite.
440289	-0.7265381 8.465429 -0.24371387 -1.1060755 1.887216 -11.810874 -0.9419235 4.497509 2.8929124 2.8173687 2.8987174 -4.924512 -2.8657174 4.9243093 3.2326353 -2.7225149 3.182339 -1.7282301 -13.869798 8.401852 -5.814737 -8.160642 -6.526497 -5.316258 -4.854593 0.66604024 0.50570863 4.2754436 -0.9189131 -5.265272 -0.68960214 -0.52207863 3.5823693 5.90272 7.5164495 3.9683747 1.150509 5.8980885 0.6140581 0.13362649 -7.325792 4.6289372 -0.64200515 -2.0622985 -5.174406 0.07721018 4.1272855 0.31817538 -2.0834184 7.4320445 7.6775837 -0.8365153 4.6465745 3.2716877 5.9606767 -1.8314602 -2.5272155 0.39200824 -5.095823 -2.3182068 2.8865225 -3.2382283 2.2875414 4.944086 -3.8220892 2.8970382 0.9255415 2.2811542 0.048591018 -0.728528 0.92165947 4.481347 -7.1054406 2.6924458 -0.14609803 -1.0470891 -8.814692 6.3169866 1.4658787 4.4249506 -1.8306332 -5.3223124 -1.4005078 1.3968298 -0.65058994 -2.1328025 4.6543775 0.42738372 5.853274 -1.7651254 -2.108771 -2.8954065 1.1320988 2.5098102 -0.9849497 -0.57107013 6.394962 -1.226569 -1.8671407 -1.3502151 3.4422953 0.25495297 -8.655328 -1.8961606 3.713653 -0.1356681 0.8380084 -1.8164852 2.4177682 3.6834245 -4.262445 -1.2997892 -1.1250031 -1.5508258 7.7644763 -5.062211 0.5291803 1.7865738 4.408631 5.7230735 4.925507 -0.17449418 -10.317421 -1.476412 5.7050953 -8.965036 10.098042 5.835964 -4.1884637 4.6185927 3.8753538 3.1555464 -8.773253 8.518666 12.437542 2.0270872 3.0564442 -3.8221538 8.139596 8.114018 -1.6357286 -0.73286736 0.04465145 3.7659402 13.510713 -7.235046 -4.1818066 9.149796 -8.636555 2.843743 9.050288 -0.96555734 -10.599369 1.654446 -0.7208446 2.9415193 10.171973 4.526898 8.316733 -6.248722 -7.4680886 -0.6558092 -7.94496 -0.8135779 4.492813 -4.3947916 16.46206 4.1359143 -6.8733244 -2.713299 3.4393442 3.2022774 8.085059 -2.4635153 0.2548139 -1.1988001 8.840428 4.6024013 -1.1442765 0.42067727 0.19883806 -0.39131373 -5.7937064 -0.2743445 3.8696494 -0.22472844 -0.06154262 -3.2974434 -0.027675372 -1.5229186 6.139676 1.8943051 1.7802517 -0.0705404 -3.1420908 2.8207285 3.1208766 -0.24916846 -1.6728189 -0.72724 -3.102752 -5.3966074 4.174459 7.528303 2.2401729 1.39567 0.6256268 -1.0138544 4.3092895 6.678157 0.83177155 3.0639007 -2.4077055 -0.15117714 1.5746112 3.1380105 -3.3671641 2.0882454 4.642802 -3.5901723 -1.7173362 -3.7690525 -4.3254337 3.3167827 -5.1681776 -4.013624 -1.9450943 0.3344762 1.4281664 -0.7861801 -0.18181683 6.00992 -0.0122085195 0.54417104 -2.660139 -0.053524554 4.3732023 -1.3558805 -3.9727733 -2.50552 -0.97204024 -2.530245 -2.539081 -0.3687741 4.062912 -2.21836 1.1677399 -3.330048 -2.2966995 0.10566272 3.6603422 3.8981416 0.34888312 1.1407317 -0.25178704 4.212969 1.7771144 -9.342216 -1.7378409 -1.3498001 -3.967901 -3.4955122 -1.8827372 0.9252768 -0.9519813 -3.1432285 3.6998532 1.7886707 3.2817893 0.40066057 1.5151457 1.921385 4.14737 0.730909 10.681407 3.7267382 0.52114844 -3.37714 1.7687061 2.3286748 -0.60228574 -5.4941854 -2.4060466 2.437633 4.8137608 -6.192208 1.0177267 -2.6353393 5.358611 -0.9459755 3.9174979 -4.384955 7.973497 -2.450844 2.109747 -6.7999496 -1.3251265 0.65879357 3.6569483 5.4421406	N-(5-phospho-beta-D-ribosyl)anthranilic acid is a ribose monophosphate and a N-glycosyl compound. It derives from an anthranilic acid. It is a conjugate acid of a N-(5-phosphonato-beta-D-ribosyl)anthranilate.
87749152	1.6490769 2.4663174 1.4752727 -3.0603395 -0.7099682 -2.6596296 -2.4552674 1.4263778 -2.9923863 2.861143 4.811897 -3.636128 1.9384259 -0.23438954 0.041355133 -2.1185067 1.8147234 1.423429 -4.5377994 0.9320005 -1.2350204 -2.1871526 -0.24978225 -5.0690026 -1.9716251 2.321764 1.953293 5.2179503 -2.7200375 -3.2956018 -0.33081502 -2.6425183 -0.78853786 2.679601 4.3619843 2.6675375 -0.45060727 4.2846756 0.2354957 2.8533504 -0.16768035 -2.585763 0.0020063147 -1.4498857 -3.3989642 0.7005818 -0.5940056 0.95542735 -0.5061188 2.0992618 2.7627952 1.3066478 1.850718 2.227045 0.91717225 -1.7657119 -0.38714388 0.009260926 0.3039097 -1.5856661 -0.42488122 -3.2879474 0.28556415 4.654399 1.15366 0.24153423 0.4597892 -0.24293976 2.1277997 -2.012964 1.1571597 0.39306045 -2.5265155 0.9012213 -0.9247253 -0.38123375 -2.4180725 3.2326698 1.2207415 1.134255 -1.9678311 -0.9961189 0.05359272 3.3357706 1.1614422 -0.31516176 -0.45340884 0.28048724 4.7148833 -2.5189686 1.0567945 2.119036 2.4602883 0.16386768 -0.022827461 -0.086769104 0.4354354 0.15051119 0.30072546 1.4458499 1.8216586 0.49048835 -2.4815986 -0.723108 -2.8265812 2.497095 0.13388824 -0.21491787 1.4825276 3.215294 -1.5944123 0.7277674 -4.3116565 -2.4596257 0.8092088 -0.17781019 -1.7310277 3.0100935 2.003733 3.9664285 4.579837 0.48040405 -0.22138321 -0.47060654 2.3410053 -5.9386487 3.657987 4.373177 -0.60085297 3.4828877 3.5474987 -2.5495086 -3.093393 2.2337031 3.1791136 -0.42345005 1.5119808 0.42814046 6.3482 1.9966836 -1.9015712 0.91594285 0.5415788 2.2975323 4.1649995 -7.117893 -2.469037 4.0094447 -2.687916 0.9152458 -0.09016425 -0.03237529 -4.069669 0.88647854 -0.74658513 0.38768515 1.6119667 3.9635277 6.4034286 -1.6533223 -5.2469378 1.9664894 -0.92557865 -2.891752 3.25046 -0.031433314 2.7818484 4.225463 -2.726731 2.3194876 1.0132146 4.78911 -0.2528536 1.220822 -1.4390075 0.40019298 5.022516 2.687195 -3.4966621 -3.4876924 0.8503492 -0.3176167 -3.3812978 0.49995667 2.8335054 0.59826994 -1.5784001 0.32292956 0.4123919 2.639462 1.4036572 4.8722477 0.2515393 -0.26316047 0.6142483 1.8485667 2.6573243 1.2747666 2.0202498 1.1483482 -0.94377106 -0.13485417 1.4288527 1.6686574 0.41087118 -2.4333894 0.40397897 -0.9899038 1.0592908 0.17301483 -1.4310882 0.5896524 2.861222 -3.7185378 1.4234197 -0.9685677 -1.5969483 -2.1294198 2.8259645 -1.1595204 -0.640352 3.6480212 -3.0458539 2.4486284 -5.9239497 1.878495 -2.077795 0.7149422 -1.857554 1.8630307 1.3485335 0.83765554 -1.3591452 -2.3648179 0.19019464 -0.40362972 3.3761003 -1.2024758 -3.0307214 -1.2869067 -1.0690554 -0.9145253 0.8015864 -0.9942783 1.0909597 1.2494453 -0.20036076 0.05645299 -1.5702337 3.2937517 2.9714231 0.93959427 -0.9439371 0.3534957 1.0292586 -2.207501 3.3833811 -2.0454228 -2.8352492 -2.6270878 0.97532994 -3.03767 -1.3618898 -1.8404145 1.0488325 1.1138849 2.3561869 -1.5023146 2.977625 -1.8334658 -1.6365473 -1.3726133 1.0055285 1.6768374 -0.12011108 4.358071 -1.0343083 -0.1991473 2.1006155 -1.274762 -3.5135722 2.2545707 -1.4430757 -0.29028404 2.7097228 1.8651686 0.7586012 -1.0974387 2.9412575 2.774803 2.6107414 1.1290778 2.2824438 -0.28021282 1.3929083 -2.6768985 1.4281499 0.19093844 1.8421502 2.4785879	(E)-4-oxonon-2-en-1-ol is a medium-chain fatty alcohol that is (E)-non-2-en-1-ol which is substituted with an oxo group at position 4. It has a role as a mouse metabolite. It is a medium-chain primary fatty alcohol, an enone and a primary allylic alcohol.
49866428	-2.560761 6.5223145 -4.793659 -3.0895174 -0.6374288 -7.310689 -7.06544 3.8760662 -4.790143 5.329625 4.885162 -9.139693 2.14731 7.6078176 3.3937216 -2.9615734 2.207498 0.68845546 -12.16384 4.7175927 -5.6242027 -4.9018946 -3.8229666 -5.4620857 -0.75490546 0.66363144 -1.4785419 5.966379 -4.1265616 -6.201407 -2.9341905 -2.0559747 2.483468 3.7662349 0.07241516 5.2389045 -0.05069153 2.811953 0.84229994 3.7190926 -2.830409 0.09904458 2.1420708 -2.8012404 -5.0665565 -2.377059 3.9230669 -2.9885776 -3.6897233 3.7710164 6.012149 0.9929365 1.4935337 3.5862112 -0.41967767 -0.14529066 -2.419286 -4.3610163 -3.190397 -1.6469915 -0.46548155 -3.441626 0.21469918 2.9541342 -1.4090018 3.9295878 0.9108331 3.294928 -1.8580179 3.0900145 2.1869462 3.166524 -4.6762123 1.1195831 -1.8140169 -2.9175322 -2.3836281 5.379694 3.761674 8.325521 -1.2338741 -3.8086057 1.3187525 3.1664927 -0.8562014 -2.3318563 3.0604482 -0.31097883 8.382934 -1.9529121 -0.9458126 -2.3140364 -0.3546168 0.40303457 -1.4840833 2.638748 0.51017463 -1.0675521 -6.1447134 0.1870358 -1.094229 -1.7471066 -6.94005 -3.8991065 4.1417546 -0.46692258 2.440215 -2.8681734 -0.046623133 0.766338 -4.164397 -3.368593 -5.9031577 -2.1407285 3.7231617 -2.0068653 3.275079 -0.81059253 1.8446989 5.433472 1.4010332 -1.0690005 -6.981404 -1.8161702 5.683594 -5.4117475 5.1666975 7.001417 0.8187541 0.72010064 8.338302 1.4075909 -4.292614 0.11952463 6.9968843 1.4123257 -1.680621 -2.1373537 5.350651 3.4271924 -3.1250746 1.0276496 0.26256642 4.776652 9.9625 -6.7928734 -3.063959 1.7508885 -6.2329335 1.6523534 7.9390736 -5.677492 -11.371538 1.435235 -2.3027403 1.2488993 6.418586 2.985308 1.6466674 -4.707344 -1.7858121 2.5414531 -2.9445562 -4.282316 5.1721287 -4.3030896 10.69207 2.2651958 -2.6355917 -3.443882 -1.5605541 0.52075374 4.8380413 -1.1553777 1.7541524 -4.217779 8.373956 1.0228004 -7.635508 -3.8458538 7.05126 -1.1183757 -8.950023 -3.505296 5.426651 1.9808719 -7.6595182 3.6034048 1.0846388 1.7522894 8.7640295 2.7643366 1.5431612 -3.7359881 -5.959975 -0.04653682 3.1914105 0.81273127 0.6989174 -3.14056 -3.8030853 -10.031911 0.7600477 2.6539478 -0.14534484 1.0243324 2.4627273 -2.9593806 7.111548 2.8359768 -0.47173774 8.4517355 3.4995394 0.12564975 4.2564654 0.06544583 -5.789824 2.0263536 1.6775932 -2.8612757 0.6125072 -6.328907 -3.7797968 0.8876217 -9.901782 -0.09381289 4.4073086 -2.1092608 -1.7950587 -2.8829494 0.7496479 7.503028 1.4198908 -4.7746987 -0.0807501 1.6963012 -0.09904133 -1.3745146 1.5742735 -2.7096136 -1.4985787 -4.298695 -3.276975 0.6855777 -0.73096925 -5.2908173 3.375751 -1.7390561 -3.8700285 2.3768845 4.2252593 5.2512445 -0.09264611 1.6860342 -3.6939278 -0.4472847 5.380011 -4.796057 1.159272 -3.6410828 -0.5378479 -5.128227 -4.9867187 2.681013 -3.6580129 -1.0723456 2.3306968 1.524309 1.5246875 2.7513661 -0.4730254 0.3463564 0.61927664 8.245451 8.01593 -2.7451806 2.1106677 5.202694 1.0856555 -2.5634801 -7.6630235 -7.298052 -3.2287166 4.7693996 7.5925694 -3.25592 3.040536 1.9244031 4.412303 0.24319005 3.2112427 1.0346454 5.9460063 -1.7746973 0.9929607 -3.9205525 4.2838273 0.075578324 1.4233967 4.554694	3-{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}-L-alanine is a non-proteinogenic L-alpha-amino acid obtained by formal condensation of the 3-oxo group of L-topaquinone with the amino group of 2-phenylethylamine. It has a role as a metabolite. It derives from a L-topaquinone and a 2-phenylethylamine.
5312816	2.550604 3.8776798 1.0382134 -8.46966 2.4998152 -6.198774 -1.8489316 7.897708 -6.734622 3.6126513 5.513846 -11.655782 1.3101671 -4.5997996 -2.8594606 -4.5730014 -3.3316803 6.5399423 -10.983744 -0.8473024 -7.394811 -5.4252934 0.3783487 -17.066498 -2.8411312 10.165859 0.92853326 9.058759 -7.347814 -5.6879315 1.46682 -5.8471375 -0.23554091 7.201982 7.2295985 7.741003 -7.2048535 17.195953 -3.3264039 10.185795 -3.4646974 -11.384287 -0.73477507 -2.0460105 -12.128666 -0.3037107 -3.9126863 4.1657815 -1.1008767 8.535098 8.244625 5.142728 6.2935443 7.1850276 6.098819 -8.730777 2.1624484 -1.3167522 1.8970084 -3.4754927 -3.0599687 -13.871275 1.8008468 15.58088 7.7267966 1.1861113 -1.0749681 -1.4814782 2.8702874 -2.2751105 -0.13316676 -2.8037724 -4.932996 7.7244506 -2.6329465 0.14930643 -0.27081013 6.483206 1.2817014 1.5446032 -9.207256 -2.6593459 1.0616258 8.407083 2.9883342 -1.6935942 4.086843 4.0214324 14.759274 -6.3864837 3.6545715 7.848963 6.5453057 -1.3491637 1.5522331 -1.0150611 1.0581187 -0.83386606 5.3494234 10.179344 6.943323 6.48251 -6.4080005 -1.5685214 -10.258197 6.629963 1.1122588 3.9022574 4.3314633 10.783543 -5.583785 7.426215 -9.032315 -1.5450306 1.5841929 -2.2339778 -1.0754325 5.204714 7.7805977 12.371646 13.534424 5.9124312 -9.999107 -1.2391231 3.8086393 -16.275986 8.009575 13.089279 1.3189687 5.8508124 14.477041 -8.246742 -4.936332 4.8493133 8.436935 -3.1414487 5.782784 3.6537805 16.807667 -2.5170238 -9.001094 2.0919437 0.67446434 6.553321 14.030589 -18.52938 -7.011461 12.704693 -9.066695 2.160113 3.9961512 -0.86022806 -7.8999977 4.0249243 -6.451597 5.0711684 8.367967 12.509268 16.812616 0.5155301 -11.180318 2.8144753 -6.920337 -9.158815 8.857475 1.905682 7.860853 11.3170805 -5.0824676 8.497999 4.2488794 11.320937 -1.6957471 0.73051316 -3.3607695 -1.2519299 17.34714 6.825854 -16.660522 -17.493458 2.0490017 0.91491145 -6.8337226 2.0990603 9.549801 6.3100967 -2.9515905 0.25428334 7.62609 11.772375 3.4669447 15.484838 -4.0376334 -1.4525416 -1.1278551 2.170226 0.35797483 8.819494 6.5637407 1.3114268 -9.148964 -0.7888775 4.0958095 3.923143 1.9856015 -10.697659 1.3222964 0.5407772 0.67601055 1.0885047 -4.2312064 -1.331074 6.6219234 -10.99786 0.95336914 -1.549258 -10.484447 -2.2327073 10.97595 -5.355766 -4.863889 7.1962457 -6.3770227 5.878608 -22.730955 2.4717517 -6.7900605 0.8462496 -8.714507 10.517728 -0.54094625 2.9005404 -7.4327908 -4.839244 0.71364796 0.10174847 13.01318 1.010277 -5.212522 1.8794695 -1.9348592 -4.435487 4.2610707 -2.4285858 4.467653 4.152487 3.2478466 -4.121857 -5.7287226 8.726137 7.4827123 -1.3051001 -2.2067673 4.056194 0.627432 -3.68043 7.0300703 -9.863432 -8.363343 -4.506648 1.1934594 -7.2649508 -0.74655324 -5.6064487 6.2328973 -0.26284078 1.730386 -9.129299 9.689949 -4.2604384 -6.29308 -5.1882195 0.8531332 3.4732647 1.0081425 12.993121 -5.988602 -5.6878223 8.649305 -5.966668 -7.201311 -2.1697965 -3.4532459 -3.02085 11.053052 4.397851 1.8742298 -0.030733123 7.868124 7.299007 10.398839 2.1774855 7.1776385 -0.49683428 3.2683237 -9.683161 7.483661 -1.4597657 6.33495 6.502449	(R)-2-hydroxyhexacosanoic acid is a 2-hydroxy fatty acid that is the (R)-2-hydroxy derivative of hexacosanoic acid. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a (R)-2-hydroxyhexacosanoate.
6950390	0.42807025 1.7526915 0.5134122 -2.2558901 -3.389006 -3.593925 -0.4140734 -0.104917035 -1.0116898 0.058706366 2.2757037 -3.3258867 0.035542138 0.7005868 -1.1457306 -0.8461281 -1.5026419 -1.0371848 -3.1064684 1.2230117 -4.0664907 -2.9157882 -1.3566539 -2.5087488 -2.3704596 0.55755186 0.87041575 2.3010821 -0.5826384 -2.298575 -0.1237569 -2.6491432 -0.9173869 2.134997 2.9271324 1.8273972 -0.7157241 0.96691996 -1.1907481 3.5104527 -1.1846923 -0.6593213 -0.72850466 -0.99367017 -1.6791571 0.517215 0.8686278 0.52506566 -0.89056623 1.7818458 3.4248939 0.5988537 0.23624748 1.4817599 1.7593315 0.6670685 1.8990265 0.26985106 -0.7875997 -0.6610574 -0.52142745 -2.1715121 1.3457168 2.4617097 -1.1970438 0.89939034 2.4275165 1.2702701 -0.12637976 -0.7349886 0.3652974 3.5002608 -3.1371646 -1.5951377 -1.983006 -1.0499132 -2.4178975 0.21854636 0.007001877 2.6546452 -1.4891257 -1.147899 -1.0866729 1.4511396 1.0158473 -2.4218638 0.040353846 1.911453 2.138065 0.36879733 -1.044771 -1.1440039 -0.87925744 0.9806887 -1.2362888 2.9694476 0.43220013 0.94371057 -2.0988145 0.29077315 1.5325878 -1.0809661 -1.3109746 -1.3673327 -0.41860524 -1.5285505 -2.134684 0.32067907 -0.8515255 0.9935638 -0.7688483 -2.909095 -1.850009 0.22267345 1.1873039 -0.29210314 0.80833113 1.1787387 1.3410771 1.359311 1.3694324 -0.13353899 -1.5050927 -0.24042621 0.23753263 -2.1454592 3.049303 3.7117696 -0.190765 -0.37996456 2.9732919 -0.2753677 -2.9874768 0.6070982 1.5691388 0.1937917 -0.36480367 0.08768742 4.0006695 -0.62581825 -1.5706929 -0.36590907 -1.0049596 2.0674348 2.5676777 -3.6297014 -0.2720194 0.53813374 0.39947623 -0.23956724 -0.98879945 -0.3624087 -3.5707865 0.43944052 1.3260239 -0.6003664 1.4065645 0.83808964 1.1168022 -0.7287411 -1.6662434 0.9150448 0.259686 -2.907371 -0.31994522 -1.5863705 2.5730588 0.9834925 -1.1375878 0.6614237 -0.94867414 2.9744337 0.12411669 0.5844194 -1.0051056 -1.2074883 2.4716816 2.9382305 -1.6756115 -4.246619 1.6549911 -0.06538669 -2.0660386 1.23363 0.7643108 -0.34502065 -1.6498406 1.4460864 1.1210469 2.2705386 2.0374372 3.224366 1.0224228 -1.595202 -0.020965993 -0.47351477 1.4377456 1.0847656 -0.077619575 -0.75480795 -1.0081793 1.2911723 1.142782 1.8953885 -0.043367825 -0.38660863 1.3912498 0.45567113 1.6837873 0.6983777 1.0318714 -1.6459432 -1.0684545 1.0452266 0.5385275 1.3128444 -1.6958635 -0.050597686 0.90436625 0.4303484 -0.44907624 -0.19792864 -1.0847329 0.5924259 -3.3749874 -0.33333614 -0.4152605 0.89852846 -2.170772 1.75144 0.79458594 2.5900822 -1.5921397 -0.93187356 2.4660678 -1.2878197 0.9220315 -0.8260997 -0.42455855 -0.50900704 -0.104524255 1.0622618 0.57475924 -0.3781209 1.704589 -0.37590677 -1.0787423 0.71758586 -1.2950547 -0.17084771 2.0775554 1.033293 -0.686718 1.8421932 -0.8531033 -0.1980806 1.2497678 -0.4975855 0.72828746 1.1342273 0.7243085 -0.9821319 -0.39695582 0.5759216 -0.20350543 1.7192783 1.016055 0.27104786 2.021373 -1.8004813 0.54248625 -0.8792051 0.08034335 1.8387043 3.1678572 0.43270376 1.5974923 -0.26084405 -1.1730291 -0.9612522 -1.6187035 0.2605305 -1.3318594 1.1469197 2.7552094 -0.06657614 -0.8400481 0.38019848 1.3966486 0.2254245 3.9080265 0.58175266 2.5966172 -3.9216428 -1.6859461 -3.1651223 -2.2946675 0.10997781 1.8365692 0.49213356	(R)-2-hydroxy-3-methylbutyrate is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-2-hydroxy-3-methylbutyric acid. The major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxy-3-methylbutyric acid. It is an enantiomer of a (S)-2-hydroxy-3-methylbutyrate.
7276368	-1.5811948 5.3264174 -0.815631 -7.8874583 0.485017 -9.079954 -2.5364249 5.4302044 -5.365939 1.9189351 3.9435446 -6.8668556 1.1842065 -1.9226953 -0.36052525 -5.19721 0.24916974 -0.02650861 -8.759829 5.4532266 -7.471739 -5.862896 -2.9967477 -8.644833 -1.3510764 2.645582 3.6800737 3.6632264 -4.335171 -8.2212 -1.887495 -3.7667606 2.5149007 5.556887 0.9753726 6.099927 1.1421204 5.8481503 0.9618783 8.725836 -4.752159 0.7209437 0.5354585 -1.8392521 -9.724029 -0.5866287 1.9035906 1.0713158 -3.89155 5.542818 6.6499863 2.9784393 1.3479886 5.041267 3.0410697 -1.2421939 2.1676233 -0.98907113 -1.917218 -2.104479 -0.61310685 -3.2192316 5.62755 4.7387276 -4.543745 4.929901 2.596625 1.1951594 0.23963004 2.454541 1.3321533 6.1545663 -6.350847 1.5541029 -3.8003786 -1.2086256 -3.9381158 1.0756133 1.2082521 6.60732 -5.374201 -5.906322 -1.1045871 4.144039 2.8988118 -3.7598968 0.37504253 3.0884936 5.756352 -0.2378524 -0.6509229 -1.5195118 -0.4204243 5.039127 0.17457029 0.9534171 0.6349392 -1.8527178 -6.361331 0.7386604 1.4335301 1.6243665 -5.181032 -5.0894823 0.34511697 -1.6758752 -2.13674 -1.9590433 0.023078933 4.136139 -4.5692763 -4.790499 -6.833276 -0.134933 2.1754842 -3.2439942 4.055638 4.625326 1.055912 6.349435 2.00536 -0.72158986 -5.944603 -1.2910186 5.503234 -6.7838974 7.3437986 9.455177 -0.49336004 1.2625751 9.762512 1.4781824 -6.226018 5.2051134 7.013087 -0.47469443 -3.4895985 -2.937326 11.00381 0.3615852 -1.1840909 -1.1751623 2.1853752 7.177656 11.488838 -11.184224 -2.117242 4.344231 -6.7069216 1.9521309 6.8204985 -4.1302648 -8.164976 2.595734 -1.6750307 1.0299025 7.919163 3.8072615 6.3434515 -5.163165 -9.077896 0.08048792 -3.951626 -5.8634377 3.559433 -6.8089237 12.813685 4.060377 -5.1252546 -0.6509828 -1.9202505 2.4316711 4.793064 0.85388196 1.1081312 -3.9685488 12.350908 6.203491 -10.768252 -9.790439 8.9741335 -2.5378208 -7.3190217 3.0590062 7.20336 4.7451477 -5.4487123 1.3511119 1.6456275 4.141481 8.917826 4.497033 1.7477217 -5.583778 -4.724534 0.5142047 3.9367948 3.91608 1.3376178 -2.8702826 -5.8488145 -6.1348143 1.9218428 4.7492523 -1.0606197 -2.285423 4.5874734 1.8235719 6.1026525 4.8932652 1.2521379 4.170846 1.3383464 -1.1411681 5.2722597 1.9571543 -8.844466 -0.2685493 4.3322372 -1.0726268 0.3153078 1.3411458 -6.5831504 2.69869 -10.465833 1.675704 0.2563205 2.943568 -5.9144025 2.362098 0.31516242 5.452541 -5.7639303 -4.185625 0.7849792 1.9471984 2.7361195 -0.23190063 -0.82036686 0.17041497 2.708869 -1.14493 -2.1661577 -0.1624105 1.3628398 -5.6772165 0.2694181 -1.8928692 -5.969101 2.9363537 7.4438596 5.209879 -0.29851973 1.7994568 -4.729359 0.0033797547 8.79076 -4.683957 1.3556765 -3.7142155 0.43178183 -7.161314 -3.0346887 0.8585281 -1.1772109 -0.29180294 2.5890524 2.6921017 5.2821245 -2.0968938 -2.1180706 0.5474416 4.729544 7.311267 9.250923 -2.6162348 -1.264431 2.0023842 -2.9316485 -1.514286 -7.569783 -2.391694 -0.9121771 3.7815726 7.1071353 -1.5895908 3.181535 0.9150938 5.7699146 -2.098079 10.384315 -2.1257098 6.554475 -2.8776104 -0.9263707 -7.12855 2.509109 0.6426929 5.0456514 4.859408	Glu-Gly-Phe is a tripeptide consisting of L-glutamic acid, glycine and L-phenylalanine residues joined in sequence. It derives from a L-glutamic acid and a L-phenylalanine.
71768152	6.166585 11.147867 3.8399267 -12.843245 0.72796774 -7.0878353 -8.873167 7.160727 -14.649416 11.545774 17.062405 -11.526888 7.654562 -3.3440084 0.32745668 -8.175027 5.3321285 11.891179 -18.508257 1.0072536 -4.652343 -4.478097 1.2509658 -21.312145 -7.003666 12.23389 3.834718 19.186539 -10.944524 -11.512567 0.5365677 -10.469275 -4.712185 9.706407 19.143087 12.441416 -3.982515 22.390663 -2.3103483 12.794238 0.43249512 -17.53699 -2.5049295 -4.1103225 -17.413248 3.3323784 -2.4058583 4.89169 -4.3586984 9.858041 14.528663 9.153532 13.142381 10.764486 6.224702 -12.903083 0.27135485 -0.5406921 1.8155005 -7.382436 -1.0851297 -17.569115 -0.1913981 22.493166 8.879263 2.0267217 1.5482395 -2.5175834 8.6027975 -11.079595 3.9905217 -3.8589325 -9.098707 7.2777176 -3.1697564 4.2866535 -4.4634113 13.495063 6.29001 3.369815 -10.878894 -0.96957654 2.6259747 17.125824 4.1750813 -0.78289616 0.34024432 2.6167138 21.898983 -14.784104 4.6803284 9.811376 14.121843 -2.5837836 -1.639294 -3.2558825 1.6471789 -0.15991123 7.52808 10.700772 8.162388 6.129198 -9.466822 -1.3786184 -15.8384695 10.69983 1.3410152 0.45134693 8.123201 16.659544 -10.009401 6.334387 -19.385777 -5.8483973 -0.67088354 2.189721 -9.398095 11.415891 10.637272 18.109047 24.28819 2.8079596 -0.35629153 0.19984935 12.83179 -32.908173 15.495395 22.352686 -3.654967 18.599781 21.291864 -14.931282 -7.4596624 7.328219 14.201852 -6.719288 6.4289403 2.6769705 23.511839 5.410372 -8.557441 1.5861591 3.2056158 9.086486 17.254276 -29.468372 -8.077825 19.25383 -16.588257 0.23672614 1.3487736 -2.153941 -14.752306 5.3793263 -7.797238 4.6948643 5.8921413 17.481674 27.994686 -5.374827 -21.608244 7.6167626 -7.0546765 -11.805763 17.44591 1.410456 6.490904 19.518782 -9.596413 12.418117 4.4951177 14.608649 -2.2211027 5.3123846 -2.1639876 1.4190073 23.481941 7.6760387 -19.231041 -16.964334 2.5667005 4.0739126 -8.14001 1.8703942 14.314449 7.399673 -5.678934 -0.872708 8.061435 14.564041 3.1668196 22.784294 -1.7115521 -2.1599813 2.2356255 6.238921 7.924486 11.019949 10.731837 4.756801 -7.086232 0.4044752 5.641734 3.5857491 3.734889 -12.303797 1.5639968 -3.521006 2.745151 -0.826231 -9.014028 2.3600414 12.781984 -18.999573 5.3184857 -4.854295 -5.5055056 -9.436 13.606097 -6.603726 -6.434547 17.605963 -12.143253 8.242858 -32.334293 8.192736 -12.126164 -0.9255752 -10.039483 10.687861 5.2264857 3.0916712 -6.650097 -11.086848 3.6468577 2.227666 20.700497 -3.2263489 -11.291999 -5.427821 -2.6613955 -2.9517667 5.3604226 -4.4451904 1.9240559 7.6220875 1.1234214 -2.059786 -7.94084 20.621937 15.313354 -0.028422564 -1.4682242 2.9130702 4.8987155 -8.869602 16.605762 -9.659761 -14.296221 -10.689516 6.6889153 -10.937261 -6.013514 -8.365775 8.460123 2.029988 7.1877427 -8.466358 15.60746 -5.8543944 -10.285564 -5.6270394 2.5985215 5.247631 -1.3717731 21.745056 -5.3002152 -2.152193 14.425047 -8.671426 -12.53103 6.444074 -6.93414 -0.57250154 15.498575 12.730514 3.6497886 -6.9590464 13.023947 12.900536 12.935885 4.0300684 10.034431 0.02790901 8.878268 -7.129341 9.120806 1.6654809 4.0982103 6.3094935	O-oleoylanandamide is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of anandamide. It is a fatty acid ester and a fatty amide. It derives from an anandamide and an oleic acid.
9881821	2.2030432 2.4179785 -3.6979563 -3.2337217 -3.0671809 1.8725731 -0.8702476 2.0480967 -2.9969301 2.6740918 3.067691 -2.8811526 3.5240297 7.3004537 1.0742875 -3.5890403 5.5195355 -0.9280325 -6.4136577 4.094267 -2.026659 -2.6886456 -1.374831 -3.7234578 -3.8374012 -1.046919 0.40568557 4.298668 -2.089585 -4.612637 0.116348594 0.3085906 0.96306586 7.5112243 3.9185042 3.4189734 0.925357 4.9388394 0.031534135 0.81902516 -0.2799688 -0.4690675 0.54118216 -2.6251135 -2.563617 -0.59116685 3.9523547 -3.6151264 -0.15258752 1.1358713 4.554474 -1.6213528 3.3256636 4.3738384 1.2381445 1.7461469 0.58896595 -1.27821 -1.0731254 -2.203291 1.6204754 -2.5886786 1.0212951 6.870302 -1.8724673 1.7750597 0.55553854 1.6279782 0.9263944 -1.57132 1.1553187 1.3665566 -6.348864 -1.3857359 -2.3435948 -0.46737778 -4.4679213 2.8496094 5.940831 4.3964677 -1.2826988 -2.0404432 0.31468633 5.6139293 1.3439941 -0.540105 0.24942273 -0.42419043 5.8533573 -1.8403853 -5.5659814 0.6675645 0.15531889 1.4773748 -1.7789079 1.7602687 3.7346888 -0.9338659 0.5627158 2.3255048 3.5320923 -4.965965 -2.369888 -1.15171 -2.1616235 1.548262 1.8543804 -2.5378637 1.0172132 4.14667 -3.5839539 1.4899715 -6.486679 -2.9946527 -1.2915033 -0.96314585 -0.04233849 0.72417545 -0.46498287 4.780963 3.27938 -2.118333 -0.33627263 -0.18222359 2.8012447 -7.5785108 6.483574 1.4029107 -0.45989507 4.6197615 4.181715 -4.006004 -7.0710745 2.639703 4.1815 -1.4515731 -0.00067757815 -1.2509375 4.9193373 2.998652 -2.5285826 0.68547875 -1.1979795 1.8000066 4.932418 -5.971951 -2.9577186 5.205726 -6.1151814 0.42730552 -0.2905804 -2.456503 -5.788379 4.1209865 -1.1964164 -2.9714258 0.19828495 4.909925 3.2799828 -4.941966 -1.6459122 0.90432566 -3.5703208 -1.3879776 2.356556 -1.6670437 4.199483 6.1600432 -0.9953256 -0.16703072 0.19451399 2.4566433 2.6692758 0.35628167 1.1931965 -2.4507983 6.207464 2.0705225 -2.143909 -0.6648048 3.8910284 -0.0062081665 0.24529001 -0.50489014 3.0918856 -0.079622656 -7.422434 3.045719 1.002123 1.1632953 8.013454 2.5113537 -0.6842677 -2.9786334 0.12284051 -2.0056381 0.9016533 -1.4451381 2.27048 0.14751509 -1.0380691 -1.5941465 1.810107 1.9331998 -3.573036 -1.1779046 0.43976057 -2.3536634 3.8376775 2.0836647 -1.0232705 5.108945 3.247507 1.1944042 4.4979835 1.4340216 -1.3368573 2.8372881 0.11992267 1.1769825 0.7670879 -0.3468679 -3.2808275 -0.544628 -7.368063 0.29476577 3.877288 -2.284494 0.15863493 -2.0070114 2.660342 5.3932686 0.32704213 -5.291504 2.7805512 2.5964003 -0.86014247 0.1683017 -0.11797468 -0.661908 4.285198 -1.4282764 -0.23610163 -1.1581485 -2.1705413 -0.99350464 3.4672499 -0.34424636 -4.2019343 1.5814357 0.78001124 3.2356572 4.857099 0.44962853 -1.5530953 0.2620316 4.727811 -1.6649911 0.99614036 -6.5194716 0.3951819 -1.8801899 -4.6944966 -0.44563377 -2.1309814 1.0871325 2.011843 1.7201205 1.7280544 2.1511042 -1.9699671 -0.0013595372 5.01119 3.7704954 2.1706116 -6.5572853 1.3701617 6.78487 0.31546327 -2.644965 -6.1611156 -0.99059 -4.9564457 4.4195385 2.1576838 -0.35065442 0.9893201 0.18227798 0.5302981 -0.50850177 4.7097216 -0.45580512 4.498821 -1.7147939 0.64218986 -5.401663 0.17874217 5.452229 0.05524113 0.5039998	Silthiofam is a monocarboxylic acid amide obtained by formal condensation of the carboxy group from 4,5-dimethyl-2-(trimethylsilyl)thiophene-3-carboxlic acid with the amino group of allylamine. A fungicide seed dressing for cereals used mainly to control 'take-all'. It has a role as an antifungal agrochemical. It is a member of thiophenes, an organosilicon compound, a monocarboxylic acid amide, an olefinic compound and an amide fungicide.
59841416	-0.45612672 8.116929 -2.6631439 -4.7521706 0.10866521 -9.313989 -9.579732 5.7803106 -3.6388702 2.2103791 8.765862 -9.765677 0.65452015 9.779225 4.660647 -4.212297 5.0987463 2.5706508 -14.230211 5.6306653 -6.085959 -4.276786 0.33852065 -8.956332 0.3374729 -1.5023026 -2.7188036 9.5237875 -5.3241577 -7.913471 -2.2458386 -1.4983802 3.9982636 4.9798174 0.40367183 7.483117 1.5532554 5.7984486 1.242468 1.4183346 -3.7545726 4.4468346 0.559008 -8.911769 -1.0814574 -3.0873466 9.40414 -3.8654416 -0.28513092 5.647459 9.751132 0.911428 3.6727507 6.8773527 -1.5464467 -1.3007143 -4.9627986 -7.9543214 -5.507143 0.16682616 -2.5161533 -2.387814 -2.648322 3.4876018 -1.9031206 3.4617913 1.1915498 1.1344154 -0.14072181 6.1451173 2.8004718 1.1351448 -2.5011773 1.8013531 -2.9799964 -2.8906054 -9.158685 11.841792 9.173001 11.625338 0.90398246 -6.488316 1.9369586 2.131184 -0.97783 -1.7567021 0.17456552 -0.8443339 12.413355 -4.44092 -2.1467083 -7.4511905 -1.1790031 1.7509719 2.7119193 1.1923369 1.8254564 -1.558234 -5.532047 0.70639795 -4.2193165 -6.212268 -7.812201 -4.0794635 3.305022 1.6305492 0.21522708 -7.241087 1.5689986 3.1163194 -3.4437528 -5.130222 -6.692429 -1.2585166 8.366011 -3.3881083 3.087006 1.5177546 2.665186 8.093652 4.6224837 -1.5389155 -7.697742 -3.6796584 10.60499 -9.055217 7.7034 8.920451 -0.5664984 2.365545 7.7658944 0.9988098 -10.191135 4.429633 11.370151 7.0072923 -3.5737991 -4.989411 4.0761466 9.036095 -3.8594165 -2.020578 -2.9396975 5.7273784 14.299012 -10.71013 -2.870048 2.924628 -7.953537 2.2628326 12.391345 -5.330277 -15.91215 3.0896976 -2.692154 0.777765 7.1684203 2.2997243 3.3437462 -9.909043 -4.525092 -0.20690255 -5.924061 -3.9897175 10.173343 -5.227982 15.158524 7.0134535 -6.815846 -3.341627 1.5932903 1.7820245 8.15926 -1.4415116 3.221808 -3.667061 9.121751 1.4183117 -6.8223886 0.6071159 8.858039 -1.5445224 -10.193902 -2.3174858 4.7054605 1.0619446 -9.801873 5.6777916 -1.5851442 0.55778265 8.210139 -0.9646308 0.24279387 -1.7481608 -7.7333713 -4.5392475 5.5699778 0.6108119 -2.315926 -1.6580546 -2.4129481 -11.266124 0.39425644 5.2200837 -0.44363502 1.7279407 0.16112748 -2.3112185 7.5113597 3.7176394 -2.9859192 8.970801 3.5897923 0.56923985 8.029955 2.867195 -3.8571103 3.484858 1.3652936 -3.282303 2.1810908 -8.693116 -10.517017 -3.4313614 -11.382766 1.4092073 8.779946 -2.5484319 2.3265324 -5.640941 4.7887673 12.8940525 2.9870276 -5.150189 -4.6572237 0.5143425 0.60620755 0.678667 0.15409993 -2.391019 1.1375227 -7.3581867 -5.7587657 1.1173189 0.09673248 -6.2942023 7.163542 0.6856841 -6.477563 2.4617753 4.6958013 6.959992 6.067247 -3.377591 -5.7818475 -1.5280883 5.076048 -5.1462865 1.2741487 -11.127455 0.8945457 -5.5643005 -7.9192967 4.0236797 -7.6848173 -1.2639967 -2.6439126 -0.47471052 1.6408875 4.542622 3.9531775 -2.857423 2.8897102 12.370386 15.4296 -2.6991327 2.69698 4.1108723 0.97732633 -1.1737404 -11.1333065 -10.922898 -5.7929997 9.541953 6.1680236 -3.182576 6.3419952 -2.574009 8.705912 0.8828236 3.8000464 1.900937 10.60186 -4.6456404 4.624645 -5.852888 2.1205926 -0.047917925 2.1535485 8.681454	6-O-(carboxymethyl)fluorescein ethyl ester is a carboxylic ester that is the ethyl ester of fluorescein in its ring-opened acid form and substituted on one of the oxygen functions of the xanthene nucleus by a carboxymethyl group. It has a role as a fluorescent probe. It is an ethyl ester and a dicarboxylic acid monoester. It derives from a fluorescein.
25203561	-0.0429238 1.3274322 0.33258158 -1.0405574 -1.1618047 -5.801427 -0.88267845 2.5940197 -0.40851283 2.348384 3.7218435 -3.022758 -1.0778487 0.050718017 0.32118636 -3.3137884 -2.1936831 -0.7118993 -4.6523914 1.8691977 -5.485348 -3.8932867 -1.9005299 -2.9589562 -1.1247526 0.52791625 1.8217542 1.1598538 -3.193178 -1.9368579 -2.1846635 -3.334694 -0.9385716 2.7765884 1.2423289 2.0870674 -1.0545713 2.6016939 -1.5187228 2.672234 -1.5632979 -1.6081134 1.3830727 1.735416 -2.8583398 1.4994789 1.783948 -0.4975099 -3.0757592 2.5571954 3.1089938 1.7889427 2.7562099 2.857326 0.46115637 1.533828 -0.314685 0.49115843 -1.6322064 -1.2291026 1.1830305 -0.7688511 0.4372521 -0.42611927 -2.0650842 1.0546372 2.378161 0.46742606 0.7313708 -0.47928748 2.3244898 0.5739562 -1.3840139 -0.9226791 -2.618018 -2.2171762 -2.5945191 1.2570069 2.0297036 3.1393228 -0.4918353 -3.0885384 -1.5426147 0.6627114 0.61675644 -1.8771228 -1.9318842 3.519154 2.2506797 1.5292823 0.022628576 -0.08580505 -2.622845 1.3098695 -1.3671641 2.0669444 3.1294749 -1.5291507 -2.5040662 1.613656 -0.6075081 0.641109 -3.2337384 -0.70792395 -0.6007994 -1.083166 -2.1877756 -0.74349314 1.0123525 0.40413314 -4.9007277 -0.96748614 -0.19861975 -0.6195445 2.0982256 0.61311877 0.704685 0.112616345 0.05944276 4.194052 3.8122401 -0.3643191 -3.6205072 -3.0356107 1.0737622 -1.5155759 3.6739194 2.0872793 0.45224577 0.68592584 3.1076808 -0.5689068 -1.300404 1.7559232 1.594111 -0.26308286 2.7702067 -1.9168499 3.9137053 0.4786301 -2.0493822 -0.3048392 0.40002573 2.1356933 5.538991 -1.8766354 -1.202295 2.7501595 0.65747505 -0.34458247 1.337092 -1.401765 -0.9162512 -2.2193182 1.0436273 0.44948575 2.975957 0.2054695 1.7136054 0.83876795 -2.2407334 1.3223794 -1.8698323 -0.4768604 1.3439517 -2.7143936 2.841673 -0.06705639 -2.9003296 0.6021828 1.5126024 3.0074139 1.4788492 -0.6068076 -0.1628534 0.34496123 4.7116346 4.47632 -0.75942194 -4.0402203 1.3854382 2.6317325 -3.3318934 1.0251462 0.8677249 0.8973681 -0.8204965 1.0038542 2.0724485 2.0005715 3.50863 5.05754 1.6442542 0.5940367 -2.2200942 -0.30372813 2.558762 1.5774745 -0.9685352 -1.637224 -2.8385243 -2.859719 3.2135744 3.5121973 0.79318714 0.6181196 0.25276786 0.9549755 2.3629787 3.1650822 -0.8941495 -0.71857536 -1.0825117 0.65322876 1.6715864 -0.32225332 -1.9063892 -2.344078 -0.49959075 -0.63961905 -1.342858 0.66587347 -2.3628573 1.79741 -2.7324922 -2.7258205 0.0013094991 1.7466279 -1.0816426 1.6009438 -0.2963103 3.4422255 -0.88273954 0.98187846 1.534518 -1.1907928 2.3021863 -0.69987303 -1.8320012 -1.0713005 1.2721411 -0.70771915 -0.81039464 -0.71502644 1.6946064 0.3677174 1.9405435 0.005435668 -1.7224706 0.46117455 1.9301864 2.480361 0.30746192 1.8756338 -2.6841261 -1.0427697 1.4812379 -2.448238 0.56851465 -0.5878616 2.1570535 -2.1489491 1.3975877 0.33154154 -0.13819173 -0.74655414 0.9011126 1.4502751 2.5768998 0.15696317 0.8814803 -0.20854914 0.71283305 4.244494 4.4841805 1.1867667 1.6100374 -1.464872 0.8428894 -1.2926506 -2.0788715 -0.951646 -2.1982358 1.2068636 6.2364697 -2.3018377 1.5039592 0.12067853 3.6841316 1.4044023 6.3389363 -0.97300255 3.5609293 -2.5560603 -0.734641 -2.5231884 -1.740199 0.27234492 4.4622984 0.9995655	3-sulfonatolactate(2-) is an organosulfonate oxoanion arising from deprotonation of the sulfo and carboxy groups of 3-sulfolactic acid. It is a hydroxy monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a 3-sulfolactic acid.
8150	-0.485092 1.0370594 0.06971775 -1.8947979 0.7754077 0.9430635 -1.2098982 -0.97729194 -0.0481271 0.39395556 2.0308325 -1.9164233 -1.105461 2.812184 -0.018996075 -1.1411539 0.6808937 0.16228169 -3.6616168 1.9164884 -1.207255 -0.94533086 -0.77277243 -3.071425 -2.8049612 0.41445148 -0.77380955 4.998581 -1.5470444 -0.8090894 1.0986981 -0.06981844 -0.5213731 2.9751215 2.5763807 0.93502444 -1.0886517 5.636884 -2.321071 -1.3618977 -1.0993553 -0.06872524 -0.92297333 -2.2691965 -1.1797222 -2.0960908 0.9096363 -1.545054 1.1277931 2.9049149 2.3597186 -1.899749 1.4027166 -0.23336613 0.3436628 -0.41988736 0.37654907 -0.85911036 -1.0516795 -2.5609882 -1.1109313 -2.0504813 0.37316445 3.8715591 1.6637731 -0.7859428 0.54188126 -2.8769531 1.3277838 1.5048968 -0.5363946 0.4347459 -0.97575474 1.751794 -1.1192601 1.1325966 -2.2672338 4.093065 0.046781965 1.598305 -2.3101 -1.136434 -0.58297986 -0.81485885 0.1789487 -1.1037947 -0.796906 1.3340253 7.3871336 -0.9636863 -2.1225858 1.2909726 1.7254016 -0.21837817 -0.6800435 -0.09067148 0.96179205 -1.367345 3.0173087 1.7410293 2.0117044 0.14455903 -0.68096006 -1.6383244 -2.1948605 1.6756911 1.8995292 -3.7094085 -0.2225955 5.357529 -2.9729462 -0.05347903 -4.271461 0.9917855 2.0229042 0.07927833 0.07702687 0.71161246 -0.22425964 1.958147 2.8658557 0.8375068 -2.7093284 0.3984248 1.1378624 -7.340887 5.3510704 0.7944026 -0.88018763 3.256715 4.032281 -3.1486497 -2.0743072 4.7185745 2.3374119 2.5355966 0.43580687 1.9386997 4.740872 2.0514567 -3.2144537 1.6365414 -2.2553408 -0.606424 3.1869462 -5.1808743 -1.5391043 4.59362 -2.73479 1.3948096 1.3333837 1.6433676 -0.21034406 0.55433595 -2.2227194 2.8424075 2.52937 3.2886693 5.2054076 -1.6436322 -4.426277 -1.2648202 -3.186328 -1.5123332 3.874219 -0.91647863 3.4990692 3.0942223 -3.4988556 3.1198893 5.09422 3.3495362 1.1715649 -1.240884 -0.49772924 -2.009584 4.4082294 2.5529811 -2.776589 -3.720507 -0.5269271 0.91655165 -1.2199482 -1.1492745 1.5420713 0.8745065 -0.494838 2.1276243 0.43237492 1.2643945 0.41414413 2.3241308 0.07043266 0.27629474 0.37841517 -1.2160032 -0.5017025 0.8261541 1.3285342 1.180194 -3.0956197 0.98853236 0.79332244 2.7062507 1.0352775 -0.98292863 -1.5920599 1.453151 -1.8180203 2.1154644 -2.8883677 -2.795525 -0.17361307 -3.396328 -0.47438794 1.3487524 -1.6527753 1.9205008 1.156117 1.0597975 1.1781298 0.6172947 -1.7313541 1.1078475 -4.489387 -1.1923988 0.23752269 0.24099796 0.04544499 -0.27326104 0.8133955 2.0826516 -1.6558154 -2.3974402 0.09577403 1.1271516 2.7996864 0.442644 -2.5268385 0.43039575 2.2251587 1.4534734 1.3426682 -1.439456 1.4785903 -0.42350474 1.6482673 -0.50013316 -0.31172204 0.58811605 -0.43100488 -0.26169667 3.1888437 -0.85450953 -0.6541836 -0.48257416 0.22068866 -3.7434652 -0.07337414 -0.9998155 0.21510766 -1.2582242 -0.688605 -1.2059243 4.6834083 -0.7334409 -1.2198958 -0.15310532 -0.75322884 -1.3161705 -0.97991854 -1.6147275 2.4768991 -0.7937157 4.1796055 2.3271918 -0.8833846 -3.7428453 1.1315043 0.40573582 -1.0887258 -1.5439317 -3.4966297 -0.6396029 3.6369772 -0.19018048 1.9663237 -0.50846845 1.4555763 0.19866902 0.35686743 0.88873863 3.8549979 -1.569667 3.5404086 -2.7168322 -1.3733258 0.7642667 0.61979544 3.2428846	Diglyme is a polyether that is the dimethyl ether derivative of diethylene glycol. It has a role as a solvent, a xenobiotic and an environmental contaminant. It derives from a diethylene glycol.
91825705	-5.428397 15.452902 7.122602 -0.39268363 1.0304732 -45.37113 4.3275766 -0.36954597 25.563253 9.1539345 -0.17501003 -11.3769045 -21.00222 14.783404 12.52184 -7.6193423 10.259245 -17.330479 -50.511772 25.460386 -14.301129 -30.021868 -22.15523 -11.689403 -18.563646 3.8153954 4.385737 13.349833 0.46369627 -10.066527 2.9422102 -2.726491 6.4156904 20.493265 34.66499 1.3516452 -11.171971 21.765734 4.335437 -0.23067173 -23.308365 8.863777 -3.0904572 3.6542838 -7.2499647 0.0002143085 -0.7474343 13.00482 -3.937903 44.337566 14.566178 -4.8976846 22.074123 4.711982 30.152798 3.0109725 -10.7232485 20.148027 -8.863156 -5.5694704 9.863326 -15.701198 0.81446683 12.024076 -15.295818 0.19339015 9.192969 9.300145 -0.4951161 -14.679992 2.582243 8.994019 -18.90012 8.558607 -0.40677476 -16.039112 -36.542347 25.532158 0.16818102 8.049433 -16.79741 -16.367012 -10.595138 7.0881834 11.233079 -5.2388387 15.25236 7.2309284 16.368591 -6.709901 -1.8760588 -1.634836 -3.875794 7.948787 -3.198527 -11.455077 19.515512 4.6263824 -0.4897884 -7.0502443 16.914333 -1.6122653 -29.500456 -0.063861415 19.442898 8.972837 -3.980538 1.1940684 3.7735853 8.956268 -18.000677 13.194044 9.620833 -5.1803966 29.37442 -19.439762 -8.41777 12.0679035 20.634104 19.55424 20.773697 7.3763843 -25.029663 -10.863809 14.698237 -39.744625 34.64119 15.477293 -26.035646 16.315615 0.32256743 6.977771 -23.653841 34.604458 43.828575 9.918713 13.261821 -7.7125187 31.463251 28.061296 -18.987316 -0.82810795 8.184911 8.091343 47.757076 -15.550076 -17.532824 33.315052 -25.0314 4.690939 20.064491 6.2932477 -16.135025 5.0349813 0.19854407 13.788198 38.81987 19.293215 40.13417 -8.32974 -38.02756 2.3935456 -18.669771 1.1396024 11.335628 -6.3237953 59.98174 14.7589855 -24.141169 -1.8565832 18.321875 23.40144 18.151192 -4.8812876 -7.003421 2.6283507 27.966316 27.255419 -6.6701694 -3.7259061 -22.059813 7.6681123 -21.97996 0.46755207 3.2862651 -6.0234933 6.6523156 -16.849117 8.194682 -2.005407 15.081597 12.250567 7.1334863 15.615759 1.2150948 13.58211 6.617354 2.349425 3.3208582 3.7944252 0.45688075 -5.328945 13.680355 29.632977 11.720068 -0.3422594 -4.7021127 2.8079581 0.24947813 19.415491 2.681376 -5.398969 -17.102127 -8.25231 -8.595874 16.960283 -4.7624407 -1.577731 8.987287 -13.366711 -7.1249785 -3.450893 -3.1661668 20.30722 -8.187824 -22.05438 -19.455421 8.772546 10.713891 10.476097 0.97111243 8.702219 6.2345304 4.532523 -5.0290847 3.1363149 24.248009 -1.5341444 -30.476036 -12.868584 -7.2594504 -3.846955 -1.9144013 -3.0588965 15.693422 4.6635194 5.634699 -15.660035 -6.647829 -5.493116 7.136257 7.624749 -13.751125 11.556517 12.412507 17.480932 0.68255836 -31.551453 -12.617156 8.2389965 -14.748834 -13.837572 6.773771 -1.4019064 3.126412 -10.932417 14.493869 11.830054 19.63498 -2.693067 2.145176 0.86634564 2.2306595 4.780482 33.609623 28.430342 -3.0902429 -15.196557 15.500107 11.898869 -0.13724935 -6.8845444 4.440294 2.08114 22.790703 -20.433558 -10.481356 -8.731008 26.998331 7.661975 12.571902 -14.4633255 37.015316 -3.9490614 8.207839 -30.685024 -5.486421 -9.45081 19.601797 7.9267573	Beta-D-GlcpA3S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is an amino pentasacchride comprising a chain of 3-O-sulfo-beta-D-glucuronic acid, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->4), (1->3) and (1->4). It is an amino pentasaccharide and a glucosamine oligosaccharide.
46878469	-2.9818628 6.685567 4.809818 -2.3336227 0.61711735 -20.46537 2.739655 -0.5935005 8.667739 4.3452115 0.72233367 -6.701707 -8.87684 4.487789 2.8456373 -1.3607728 3.2815568 -7.1636624 -20.903027 10.58848 -8.333268 -14.553093 -10.70243 -6.295348 -7.9892473 5.124185 4.1840544 4.4446898 2.1073377 -5.7612085 1.2829627 -3.0758283 2.8093805 9.603969 15.8410845 0.60088956 -3.8950813 9.25626 2.547346 3.6257007 -11.063548 -0.5395893 -3.1911 1.839316 -5.1309724 1.4155189 -0.51761544 7.5530653 -3.2583601 19.697483 8.09856 -1.0956848 8.545771 1.0347652 14.071433 -0.07050969 -2.3838856 9.676345 -3.009119 -1.7510237 4.8083014 -7.2619634 3.5746722 4.8137918 -7.4898586 0.9476569 3.5371354 3.9128985 -1.9627999 -7.1706796 0.5402775 5.7194376 -9.998141 2.3481064 -0.59018064 -5.2598014 -14.82711 8.355508 -0.8828209 3.5454195 -8.460538 -8.291761 -5.6794586 4.423163 5.282464 -2.9975028 9.418427 3.8008258 5.5879593 -0.4251377 -0.85392284 -0.37145555 -1.7311866 3.8412442 -2.3537276 -2.4820633 7.265157 3.2677193 -1.175319 -2.7857378 9.030219 1.3176877 -12.659477 -1.1140567 8.781318 1.2678231 -0.65320075 3.3120146 1.3816397 4.679598 -6.742332 3.4379406 2.855235 -0.68408144 12.975585 -9.243002 -1.981757 5.8648844 9.797495 7.1493025 9.356997 1.3731399 -11.934752 -3.39502 4.568533 -16.605057 14.708827 8.809868 -10.900903 7.2356358 1.9616337 4.345404 -11.467777 13.221566 19.43419 2.602572 4.2384105 -5.466484 15.674149 10.28087 -7.4648776 0.010633051 6.2824116 4.904915 20.503773 -6.733496 -6.920748 14.451279 -11.93293 2.7359095 8.065116 4.7726736 -9.892009 3.8629467 0.8359859 4.228037 18.11859 8.391839 17.069695 -4.34904 -16.025673 1.4410288 -7.3200636 -1.6347874 5.1371846 -4.704564 25.282867 5.7797666 -9.75058 0.14480467 5.933336 10.298285 7.160716 -2.866676 -1.5848342 0.7727252 12.887315 11.443038 -4.524137 -3.6747653 -6.973127 0.84115624 -8.286397 0.7315168 2.41159 -4.391243 3.0489502 -7.5413456 3.637209 0.5213082 8.669134 7.3548875 1.8965237 3.6750157 -2.2451982 7.8916426 2.0857115 2.4860685 2.4989169 1.6981496 0.022776157 -1.3806372 6.214957 11.374736 3.5885334 -1.0891018 -0.7026204 1.5508128 1.4131845 8.243593 2.9545813 -0.9449066 -6.497426 -1.6709831 -3.1198661 7.489242 -4.5514665 0.9491889 5.390666 -5.91599 -0.47899026 0.43653482 -0.4537864 8.450084 -5.440468 -9.755554 -10.002692 2.6016998 2.4259062 5.5710278 -0.07680017 2.4256144 -0.3435611 2.0105753 -0.7392631 0.5053175 10.216475 -0.4097151 -10.044036 -3.7847624 -1.6749125 -1.7511029 -2.1260653 -2.3619752 8.058057 1.0487541 -1.26215 -5.6088214 -4.4921174 -0.56011486 4.8231936 4.20493 -5.497526 8.235404 5.333836 8.540012 0.83129513 -15.595348 -3.2923486 4.624796 -6.3351264 -5.657817 2.9565084 -1.1349779 2.912218 -1.8726207 9.575069 5.3663077 11.409058 -2.1651735 -0.4522082 1.261026 1.5552813 1.476133 14.512593 11.665055 -1.7279422 -5.6794252 4.152806 3.873909 0.9237711 -2.9637704 -0.57515633 -0.9806884 10.5636835 -7.372563 -5.5345683 -3.0599163 10.114782 2.5628033 6.669653 -6.0733447 15.745645 -2.5919425 1.6034617 -14.605456 -2.2919323 -3.4158413 10.496742 4.0491166	1D-myo-inositol 2-(L-cysteiniumylamino)-2-deoxy-alpha-D-glucopyranoside is conjugate acid of 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside arising from protonation of the amino acid nitrogen. It is a conjugate acid of a 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside.
91972288	0.31518734 7.146274 0.34860367 -10.70906 -2.498979 -14.119905 -0.9093324 6.0015674 1.4772513 9.118106 6.63304 -11.92417 0.0808135 5.452653 3.6919582 -8.519435 3.918335 -4.1579337 -21.806828 2.2804418 -8.03292 -13.840567 -11.16636 -13.252333 -9.899556 1.5738881 4.406845 19.849295 -6.1629143 -10.869384 0.24518298 -3.169681 0.8873825 9.531739 19.2136 6.708388 -3.7558515 11.324963 -1.7395341 2.4368346 -1.3420246 -2.8196592 -1.634526 -7.401016 -13.622332 2.3876326 0.8580095 5.5313935 -1.2998791 14.990634 12.833649 -4.2518277 12.556877 8.899509 13.381487 -5.7247534 -1.9507655 1.6512764 -3.8405676 -8.813563 4.9994473 -13.145506 5.3151746 15.555342 -5.2483354 5.0220346 6.908126 -1.1320194 6.895016 -4.369022 3.7317684 7.6029196 -18.678719 4.2297697 -4.5584526 -1.6277256 -15.638131 9.646044 3.944518 0.5126656 -12.102216 -2.9336128 -5.8158646 6.220665 4.506502 -3.2633379 8.815203 1.4756688 16.089481 -4.5019007 -2.7603397 4.415905 8.008623 2.1092768 -3.1949322 0.6433739 9.56367 1.9077628 3.6004133 0.44811112 9.153296 2.597834 -13.372672 -4.5968084 -2.9656775 4.8760815 -3.1387157 -0.9136441 5.425242 11.454311 -10.688511 2.2497196 -11.509047 -1.1308234 5.519349 -6.733279 -4.937439 6.1059113 10.5800085 16.433199 15.03784 4.547859 -3.6204545 3.2622488 4.7050734 -25.016941 19.553968 16.61376 -7.1330576 12.353534 11.516447 -1.2670548 -16.857063 14.490101 17.68156 -1.474405 2.8930347 2.5600433 28.346226 12.170116 -10.826553 -0.34119293 -0.85176265 10.126807 18.386782 -27.401413 -5.8721294 15.080097 -19.44556 2.5263965 0.1830875 0.7233662 -20.941225 8.619701 3.310198 -0.3267829 14.1353245 17.956375 25.019756 -7.1810436 -21.583958 4.394189 -9.831967 -11.198313 6.614938 -3.6932588 16.391577 13.8559885 -14.24082 3.3093166 8.024706 18.154306 2.358422 2.2651343 -7.699245 -6.4086385 20.981276 16.72144 -9.406759 -13.0418 -2.6188533 2.291317 -10.804867 0.4819797 9.544847 3.0440037 -2.6502852 -0.59431946 3.6414702 6.3042984 5.634638 18.094358 3.1178443 -2.5228605 -0.06751321 3.3514013 6.7399273 3.2659256 2.650336 5.0960402 -4.6924343 -0.94716716 8.3540535 14.072893 2.0471961 -3.2610972 2.5186672 -2.148641 4.484104 6.3192053 -4.182587 -1.0527658 -4.592408 -9.931024 -1.4669563 2.4008589 -1.0741342 0.74979377 12.582985 -3.7232943 -3.2195988 6.9507046 -8.707881 8.470389 -17.898632 -0.37630138 -8.924026 4.413465 -1.6289054 7.698656 1.1514266 4.812147 -5.6951604 -6.4628406 4.9699793 1.0950091 11.867491 -5.4636455 -10.036154 -8.870741 -3.0466595 4.2026734 1.8196015 -6.8872113 5.560128 4.505089 -0.077739865 -3.851585 -5.3760624 5.966348 6.5332923 1.1003951 -0.45445514 4.7279735 3.3063385 1.3279898 5.6741114 -12.742821 -6.2081566 -0.013858691 -2.3762243 -11.039189 -2.6105967 -1.1275817 6.4209347 4.681703 7.041637 4.593771 10.355197 -5.3330956 -3.7949743 -3.4150286 5.464201 1.5031631 11.328242 14.251953 -0.47629857 -4.244382 7.917204 2.290872 -9.08715 5.598635 -5.711835 -0.895782 13.468853 -5.338259 -4.2225733 -4.207024 14.711275 7.547208 13.155782 1.5520462 14.277439 -3.339608 1.3803768 -16.668829 -1.3210329 3.6196377 6.6009207 6.418066	Archaeal dolichyl N-acetyl-alpha-D-glucosaminyl phosphate(1-) is an organophosphate oxoanion that is the conjugate base of archaeal dolichyl N-acetyl-alpha-D-glucosaminyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It derives from an archaeal dolichol.
91826576	-6.4665256 13.347 6.3852115 -3.9803348 -3.262603 -35.265114 3.497532 -1.1806664 18.048716 8.719161 2.899648 -8.720057 -14.246658 5.792155 6.5608983 -2.0984898 9.980809 -15.246172 -39.798008 20.55292 -11.040782 -31.63303 -21.14863 -10.849576 -12.800746 4.682824 8.852829 12.790271 1.9374567 -14.37023 5.694194 -8.074983 3.622439 17.563517 26.876915 4.617529 -9.535429 19.050913 3.0022805 2.0276124 -18.441969 10.41765 0.93715435 0.5150901 -7.8361 -0.4731758 -1.5156208 13.681426 -6.328911 35.48457 15.969807 -4.8561735 17.754461 6.566095 25.20096 1.7892594 -3.7734041 21.672218 -5.514829 -5.654114 11.844869 -14.13736 5.5858145 14.323317 -13.745753 0.40023875 12.941611 5.7795186 -0.21075939 -11.206927 2.2318397 8.808582 -23.053146 4.989805 -1.2549627 -9.680398 -29.157938 17.970766 1.537847 6.2732167 -20.478369 -15.026738 -9.768409 7.176469 12.360048 -8.607203 14.909565 6.0581346 17.756039 -3.2818549 -2.1596441 -0.52663714 -0.26418993 10.998207 -4.297815 -1.0051003 16.432554 2.9598956 -4.042121 -7.3901944 18.749907 -2.5134423 -25.465511 -4.837471 14.377978 3.7883358 -7.589449 3.340674 2.032986 13.237528 -14.0253935 6.941566 2.074539 -2.6538851 26.313087 -16.945793 -7.8180656 12.404166 18.164804 14.7832985 12.76471 6.533637 -19.674946 -7.035508 15.136558 -31.055895 28.577206 19.130802 -20.574911 16.013132 1.0711783 12.742589 -28.660591 30.318573 37.978325 3.7514496 5.5831976 -5.1230063 36.073742 23.498323 -12.398722 -2.0283418 4.6754737 11.151171 38.28824 -20.940641 -13.218293 29.65231 -20.066458 2.2109914 10.004289 8.943498 -20.902145 8.914058 4.7977834 8.039364 33.368538 19.409563 35.71447 -9.111763 -33.701847 -1.1642971 -17.77651 -2.629488 8.437513 -6.2037125 47.61422 13.697614 -22.584536 1.8431649 13.451594 19.707315 17.00801 -4.0656495 -7.083603 0.64975125 31.71157 28.937729 -8.561472 -6.060304 -16.460629 0.97860265 -19.785572 5.10997 3.875484 -2.7408342 1.949432 -10.512386 8.755693 0.24695975 15.594628 10.741428 7.1043854 7.6432695 3.199081 13.1477785 8.431874 3.7792153 5.812938 3.0230522 -1.3264129 -1.2100036 10.069201 23.195133 9.06251 -2.5570965 1.2412081 -1.0488183 0.82387435 12.658664 6.9574523 -4.28338 -11.307058 -4.6255846 -5.265818 15.484208 -7.292738 -2.032053 11.580565 -7.4842143 -1.3706869 3.314087 -5.4979324 19.402565 -12.799448 -14.051196 -16.332024 10.798946 2.6082692 12.72475 0.5578444 5.234497 1.0858757 0.3202384 -0.36904147 1.2410772 15.715901 -0.123790205 -26.489805 -14.545988 -2.180255 0.14559342 -1.4519522 -5.8569994 15.289072 1.0167412 1.123874 -10.851298 -7.347109 -2.1865296 10.053833 6.8892384 -9.574117 11.452483 8.302783 12.074638 2.944659 -23.239103 -9.305856 5.953179 -10.3578615 -13.000481 3.6064715 -2.2736912 3.4007516 -6.054426 12.84862 10.546226 20.328405 -7.936018 2.8096664 2.2316475 0.599153 3.8164454 26.60903 24.440418 -5.4307003 -11.537769 11.447254 11.712639 -2.6829598 -0.5352997 6.2190475 1.8917897 18.02437 -15.610095 -10.286327 -3.4703012 21.111576 4.5141854 15.074118 -16.00523 33.96829 -6.363794 4.6722484 -32.248665 -6.3349347 -6.7369084 16.854214 10.031174	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc is a linear amino tetrasaccharide comprised of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->6). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
135874855	4.73969 11.365249 1.3581202 -0.89716315 3.1903105 -13.232238 -3.1551645 9.618638 7.3077164 4.285797 7.354503 -7.91245 -2.7477288 10.0800705 3.094097 -2.942184 1.7850215 0.94689494 -16.680548 6.9513526 -10.309657 -8.36315 -11.688182 -3.8093693 -8.999212 1.2766231 -2.439112 7.2465014 -2.1767426 -6.9558673 -0.36108333 -0.08782731 2.5550327 3.7325675 11.087439 1.4052272 2.6251574 6.7115965 -0.3878246 -2.7143464 -6.9545116 1.6176392 -0.9819487 -3.4325929 -6.4846373 1.7229383 5.1168876 -0.15303525 -0.5257619 0.44415534 11.3806095 -4.7375445 7.000462 5.4025097 8.187134 -4.7655272 -1.6181301 -3.884673 -8.404479 -4.3253055 2.0489783 -2.885983 3.0059643 4.7892914 -2.393978 -0.17935981 1.7177029 1.8118904 3.3976624 -1.350121 0.22091782 3.1452904 -8.6704445 1.2928479 -0.8584026 0.48161072 -10.44338 5.7200813 3.643504 3.4527817 -1.8675023 -6.2664948 1.523666 2.7602963 -2.5292697 -0.27894238 10.393927 3.3269553 6.750954 -5.323974 -2.4277377 -0.79270416 2.0399802 -1.8231679 -6.2259197 1.7324508 7.2985325 -1.0756716 1.2419462 -2.044667 2.4449193 2.1620545 -8.619846 -1.103944 2.900865 -2.7595177 2.9118943 -3.6545124 2.7595487 10.108082 -7.1897054 -3.1951075 -0.87848186 -0.9083999 11.753239 -0.95565486 -0.0457606 -1.901931 10.65645 4.3188 10.539022 -1.7214429 -17.297506 -0.29933864 7.6384544 -11.061593 14.736822 7.0233903 0.6633738 8.717238 4.420051 1.638351 -11.210401 8.684825 15.501731 3.1615124 9.414115 -1.9260343 10.504699 10.94463 2.0530794 -2.408731 1.181298 7.751999 13.137066 -6.0780773 -1.5684139 14.305865 -10.287222 1.2870206 8.620165 3.5139277 -16.056107 -3.388828 -0.8176352 2.2260296 11.260877 9.021815 8.073294 -4.6317186 -4.673743 1.4550172 -14.051948 -3.0767863 2.4344735 -9.901613 15.006182 4.0705667 -8.187044 -2.4915648 3.585502 2.5275018 8.1987915 -6.136613 0.8718162 -3.441843 7.781179 2.9180331 7.8000007 2.649129 -1.6894176 1.7144672 -1.8382628 -3.5420318 5.37019 -4.0504475 -0.09965649 -1.8471813 0.020613872 -3.3250744 9.066742 5.2389827 0.6000552 -1.0979183 -6.190375 2.7592916 0.17766963 -4.5487633 -4.52419 -0.40274858 -2.2482386 -6.263426 6.5880737 8.630932 4.1677914 4.8116093 1.42644 -3.8244145 7.183555 8.661815 3.0708385 1.9098353 -2.0189142 5.381229 -1.4738569 5.1239085 2.4113612 3.9219851 3.6402857 -1.7899004 -2.4946878 -10.927978 -4.289795 1.4794071 -5.8600426 -8.602542 -1.699533 -4.6377935 2.2378902 -4.6105227 -2.3998892 5.8659067 1.4058521 -0.09148613 -0.6492857 -0.5752319 8.434686 -2.455904 0.1452705 -3.4558809 2.2349327 -5.354922 -4.381295 -2.8325143 7.095785 -0.8078638 1.7000794 -0.91407883 -0.09792845 -2.3019557 5.5561857 4.095789 3.1777058 -0.5994508 -0.4300816 6.16589 -0.49906194 -12.139041 -3.330757 -2.2107553 -2.2837064 -1.8764493 -1.2001146 1.255638 0.7499269 -3.4856563 0.3322651 0.6224421 1.5948122 -0.55621034 1.6301081 5.0533338 6.024495 -3.0723886 12.565684 2.4710672 4.6795287 -8.228397 -0.75619745 1.9965856 4.414906 -7.459189 -5.2915816 0.20659529 4.5613074 -9.152807 -1.1551515 -5.8026195 2.528281 -3.2240129 4.297583 -0.35075197 7.7972093 -4.63407 1.8594208 -5.0442905 -4.353791 2.793298 1.4102315 4.643525	2'-deoxyinosine 5'-diphosphate(3-) is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyinosine 5'-diphosphate; major species at pH 7.3. It is a conjugate base of a 2'-deoxyinosine-5'-diphosphate.
16081995	7.9027967 6.469627 -1.0601165 -1.9501894 -6.6722574 -4.8615804 -5.68517 -3.1597009 5.212141 10.406977 11.4822 -9.286088 -4.6765385 16.496418 3.4449923 0.32039195 20.91267 -3.3345478 -12.430216 5.1462264 -4.3791633 -15.789632 -10.338717 2.6087737 -11.288124 3.1833158 -1.8348253 18.583714 0.8155043 -8.028777 3.8272643 2.043467 -2.7453103 8.319769 15.288412 -2.7448769 -1.7991521 6.185742 -6.4029818 -1.8523022 -8.596312 4.9596763 18.31836 -6.8828583 -2.7596257 -5.219814 0.50730586 -1.0609866 -2.1260805 4.7604623 8.086752 -7.8676496 6.1754613 0.80152214 2.3014667 14.805194 -2.1605916 11.838894 -1.607074 -0.63428444 10.864355 -9.668453 -5.04912 18.923128 -4.4598923 -5.6922674 5.177193 6.9422894 3.5177093 -5.320113 -9.598978 0.3367808 -10.258276 -2.4858367 7.468721 -6.089901 -0.6296066 15.606458 5.910596 7.217762 -3.8579683 -1.7852991 -1.3149282 12.34741 2.934747 -7.810474 5.8428063 -7.3895802 15.385713 -4.368724 5.9999824 -2.1982412 -7.6583757 2.414052 -3.4829733 6.9775767 0.11592452 6.423835 -6.5209885 -4.0662346 3.632468 -14.4852295 -9.392632 3.5357563 9.878274 9.927388 -7.5202484 -12.226758 -5.791864 11.717105 -10.610162 7.38045 6.8264837 -2.2635813 11.548998 -8.695725 -1.0832185 -4.4184012 9.170704 10.913607 3.5297441 5.574874 -5.558236 -3.5739317 13.217511 -15.384399 13.282638 2.164821 -5.208094 11.530544 -0.52846175 1.5695095 -13.577256 4.5412555 15.053577 6.413843 6.0918813 4.760477 12.468931 10.460813 -7.9065485 -1.4914598 2.5187697 5.399561 1.73138 -6.5033097 -10.111562 7.4353223 -7.072221 -2.5114608 -7.3825502 -1.6728204 -9.774967 5.615305 7.9177465 -2.917799 6.5375113 5.9386487 10.17356 -7.1608987 -5.990017 3.6393824 -7.152343 -4.717474 -16.338009 1.588862 16.135443 3.8604748 -8.940088 -6.911769 1.6223404 10.001765 0.4681914 1.1087213 -5.45981 -5.5307484 -2.7584536 9.18352 -2.5471954 5.7297096 -7.5015574 6.027256 -10.703676 -1.0411667 7.4263396 -1.4186754 -8.203618 3.0041769 4.897587 2.3645744 11.315661 6.004472 5.0320168 -8.217455 6.6336145 0.97220373 11.596304 -2.503103 2.5902815 5.8575487 4.8518295 3.3944354 6.5011525 13.138514 5.2432613 4.637235 8.332817 -1.9103901 3.6865766 7.1152997 1.3127224 -1.0806588 -8.403991 -11.34442 3.2682874 2.9104025 0.7321078 -3.4909296 1.6144964 3.9275403 8.1481285 -8.940273 -5.579292 -1.006982 0.5223099 -13.783895 -4.527115 1.4248347 2.4922938 8.619267 0.045539897 1.4420316 6.4813614 -3.5585816 1.2732378 5.100886 5.408086 -0.08512432 -5.3338003 -13.91427 -7.3196945 -0.87323403 -10.146386 3.3320568 -8.159434 -3.8251712 -0.5754641 7.823674 -4.831488 -9.222362 2.9568663 3.1572063 -5.0714073 3.211722 1.8314135 13.322256 7.4637504 -6.266033 2.3731818 0.17194891 -11.958111 2.650882 -6.987277 -0.20458388 -6.744228 -7.584575 3.666427 -1.5607957 7.328227 -3.7484522 0.85325336 -3.2425795 -4.7651215 13.502803 9.52828 -0.6476059 -3.1259882 3.9102874 -4.8524737 -8.283887 -16.685986 -5.907314 -2.4478323 2.236014 -1.770735 -8.212683 -17.674461 -0.84794 13.8327055 5.762025 5.531535 -4.0017924 19.7944 6.3219748 -6.556338 -18.322401 2.538071 -6.1379414 3.318929 10.324076	Hyperinol B is a hexacyclic triterpenoid that is 13,28-epoxyursan-28-one with a terminal double bond between positions 20(30) and is substituted by hydroxy groups at position 3 and 22 (the 3beta,19alpha,22alpha stereoisomer). It is a taraxastane-type triterpene isolated from Hypericum oblongifolium and exhibits enzyme inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a gamma-lactone, a bridged compound, a diol, a hexacyclic triterpenoid and a secondary alcohol. It derives from a hydride of a taraxastane.
44140560	-1.6767299 6.5050097 -6.0568247 -3.4630692 0.8722748 -15.476331 -9.275503 9.193802 -0.7969937 4.8815064 10.987292 -12.921394 -3.3679245 10.555072 8.786326 -7.9381495 3.2375786 0.47921222 -18.644611 6.6746106 -10.822091 -8.435676 -0.98559177 -9.402411 2.97799 -1.442747 -1.1965072 8.918864 -7.9786406 -8.3534975 -4.38801 -3.2004893 4.9621544 9.407558 0.80657357 9.228002 -0.34571224 5.9538555 1.0429392 -0.20382817 -3.5742812 2.3152068 2.211209 -5.6061125 -2.8556035 0.17709178 14.054792 -7.600927 -5.3657327 7.3153944 10.403854 1.6200408 8.353223 10.455124 -2.6172369 2.9487362 -9.070486 -7.75606 -7.0737395 -3.6358223 2.9489977 -1.424641 -2.6092665 -2.7031415 -8.153333 4.1505423 4.048979 5.912411 -2.4152446 6.362257 6.538683 -3.0009677 -3.5887008 -2.3929033 -6.6744714 -6.60516 -10.020405 11.377022 16.300201 15.792851 2.6950655 -10.384739 -1.7323232 1.8998852 -0.41439283 -1.4271135 -4.709868 2.594464 9.540555 -0.9262861 -2.036073 -7.742735 -6.0031066 2.3537972 0.25437248 2.8480828 8.866604 -5.021608 -9.196323 2.918692 -6.1281524 -6.384468 -11.4166765 -0.17052108 6.0818424 -0.10139236 -0.69212365 -6.9724565 4.5325546 -0.21473226 -12.3367195 -0.7853669 -3.3733015 -4.08947 12.374691 -1.4563049 6.147087 0.30948853 1.5856766 15.375814 9.485515 -4.8949094 -10.269678 -7.519789 11.201142 -5.7956433 11.5270815 5.5692616 -1.4802512 5.208427 8.479675 0.87902796 -10.544638 6.0363016 11.137914 4.4802647 1.4309465 -9.315004 5.1520624 11.478919 -5.6723914 -3.8506672 -1.646849 4.790549 17.207405 -5.87685 -5.302832 6.7031646 -7.832229 -1.1273476 14.360021 -9.378819 -12.470066 -1.3983755 -2.3102968 0.47124255 9.571652 -0.9953075 -1.0288453 -7.29561 -1.1008528 -1.3505037 -7.368271 -0.32133323 11.3635235 -9.50103 14.694304 5.046257 -7.9298882 -5.8965163 3.911581 0.603036 12.081386 -2.6730616 3.4073536 -0.5045209 10.674331 4.3827105 -2.8014774 0.59926575 8.974828 2.3145025 -8.989959 -4.7790737 3.3516576 1.8390994 -9.241445 6.9849415 2.1326778 0.38190693 12.627591 1.6839858 2.1584077 3.3504934 -12.462268 -7.018922 7.20748 -0.9139756 -3.570899 -4.670714 -3.6803932 -18.639265 5.0648375 9.505772 0.9251105 4.4640074 2.4696076 -3.658227 11.705529 7.0121694 -7.574672 12.655285 1.0694166 4.98286 9.420298 1.3916801 -1.5247076 3.3345878 -3.576725 -4.753892 -0.0063016266 -12.557012 -12.997034 -1.886852 -8.438884 -4.2816944 11.235519 -3.4757383 6.5081635 -5.74995 4.648249 18.474308 1.2601476 -1.0390593 -3.0923219 0.32315257 0.4797414 -0.16589195 0.57767105 -2.9434402 3.2390985 -11.333848 -8.980748 2.4802241 -1.7198211 -4.3771987 13.311289 0.5993463 -6.606982 1.6294793 4.4694405 9.456936 8.761935 -0.15729533 -9.290145 -0.026964813 6.0431113 -7.691924 4.450144 -13.202723 2.4372995 -7.9942827 -3.9340522 7.814991 -8.205307 -3.2544477 -1.3711394 5.380383 1.8718818 9.073081 5.6530647 -1.4911081 3.9435954 19.927063 18.178553 -5.2504487 7.900573 5.046307 2.2770925 -2.1713703 -12.461868 -10.953361 -6.4362545 10.982298 11.488368 -10.27972 8.75064 -1.0251322 10.141878 0.28654063 10.476863 -2.0418093 11.633316 -5.514094 2.1926918 -8.3306675 1.7148322 2.5704136 7.216944 7.752976	Alexa Fluor 480(3-) is the anionic form of a fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye. It derives from a fluorescin.
42607306	5.886536 10.718169 0.7648813 -7.7834187 -2.3707914 -8.973026 -7.1146173 5.1884847 -9.286402 5.8162613 10.338013 -9.007969 3.7685823 3.8992622 2.098941 -5.911607 4.6418138 3.2055619 -16.216518 5.081593 -5.306091 -7.527202 -2.335473 -9.890451 -6.7762866 4.150337 7.1558504 10.539556 -6.426983 -8.654044 -0.36105415 -3.4524543 -3.5586975 6.686024 13.027255 8.26249 -0.23567356 5.3395724 -0.8912349 4.4490023 -0.26957765 -4.613577 -0.17159782 -0.10676724 -7.76918 4.8862944 -1.6472595 2.2709813 -2.7667832 2.4476547 6.91716 5.696674 3.3985407 5.408924 0.52799046 -3.2603247 -1.0874901 1.8448354 2.470278 -5.7504945 0.7012997 -8.560824 1.4047494 9.262244 1.9204307 1.0404038 3.8964148 -0.59619945 3.4962234 -6.7188416 7.092306 0.652272 -7.2917476 1.6108359 -3.4797761 1.6757996 -6.384098 6.787091 2.4831662 5.543132 -5.506924 -0.08275248 1.6002619 10.026468 1.8146296 -4.031725 -2.5637224 -0.3414273 10.917937 -3.1483629 3.6412036 1.5157484 5.461534 -0.8584875 0.13743852 3.7844505 -1.9640611 -0.23407084 -2.1893437 3.0392203 5.5037217 0.73347235 -6.57344 -4.226638 -3.4078193 5.1671095 -4.5723314 4.565958 2.409572 4.741056 -5.2130036 -1.5442554 -10.193468 -5.0977907 -0.2847517 -1.6762567 -7.306239 7.9603934 5.575267 10.452588 10.830916 0.8715948 0.96519613 2.4832253 5.9463987 -13.426607 8.991551 10.620031 -4.6627407 4.8764796 8.929538 -2.026585 -5.08198 3.0686445 8.273445 -7.0140247 0.45238346 0.4326113 13.949559 1.924057 -2.6660488 0.7758661 3.4803689 6.0564566 9.15579 -14.664608 -4.727446 6.568352 -5.4144335 -1.4512099 -1.6405826 -2.4484496 -9.803458 4.93372 1.6643667 -2.6467874 0.61092323 9.495835 12.861109 -0.9941442 -9.977226 7.20584 0.57696533 -5.606442 8.001683 0.49612328 6.3344426 8.475431 -2.280766 4.620042 -1.4269447 12.7477665 -1.4644041 1.9358844 -5.092806 3.6638744 13.788758 5.686736 -6.4643292 -8.299132 2.7916763 0.34014237 -10.83966 -0.08956313 5.947599 4.4695697 -5.374472 -1.7317803 3.3073883 6.530048 4.6371613 11.82165 1.336912 -4.7599845 4.982832 5.733158 7.213567 2.5284348 5.84124 1.0652399 2.200746 2.9917243 1.068147 -0.07216242 2.85046 -4.2487187 0.96011156 -5.3163686 5.690561 -1.9196177 1.1737148 2.6766324 6.1304393 -5.7359295 3.7218692 -2.360214 -0.6815754 -5.2267475 6.7693596 -3.8908315 -2.4435139 7.6028266 -3.6953397 4.0459175 -13.196679 3.4302783 -7.5774784 1.7066269 -3.682255 7.2111607 2.6481056 2.833405 0.513887 -3.2851264 4.219151 -5.168406 3.850504 -3.8555727 -6.795113 -9.21442 -4.617663 -2.3641007 1.6800747 -5.376557 3.4085467 6.3388057 -4.3725257 -1.197112 -4.845256 6.800236 7.356603 2.5580206 0.89247334 3.941848 1.37762 -6.0774865 8.952014 -0.46861735 -8.201053 -3.8475428 5.2066336 -6.6923027 -3.13034 -3.738148 2.0759788 4.9769135 9.95329 -2.301635 7.9557714 -2.8459182 -2.0794485 -3.3906503 -0.7624469 1.2348816 2.4479718 10.950274 -1.182644 2.6022024 5.3945293 -3.1305912 -8.108902 6.2723503 -2.717146 3.6518877 8.839934 4.1576104 -0.55434406 -0.053587086 8.629221 6.6366076 6.693053 2.3217008 5.2219462 -3.3092299 -0.81998056 -4.20753 -0.75186896 2.7593987 4.9773693 3.2697465	6-epi-lipoxin A4 is a C20 hydroxy fatty acid having (5S)-, (6S)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has a role as a metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid.
53356674	6.932018 14.520034 -7.783142 -11.860764 -8.571813 -1.5118909 -16.31202 6.4471216 -4.7401676 7.849424 11.335498 -16.90664 7.2838087 32.715683 5.599633 -12.645516 14.810164 -1.4108568 -16.223028 5.3980827 -7.358389 -6.796359 -2.1145508 -15.704849 -9.641206 4.625665 -0.38224867 16.217474 -8.136126 -5.3631926 -6.5146284 3.5738826 5.1103907 12.516246 5.2343445 7.3497834 2.3032913 11.070397 0.22125442 2.4756815 1.1973399 -6.901325 -0.62323105 -14.174714 -3.1306996 -5.5884013 8.320247 -11.832215 0.031283624 6.066046 10.797054 -2.5120904 9.852834 17.106312 6.3278933 8.518244 0.12605275 -7.1113434 -5.2875357 2.7753415 4.0636053 -7.357976 -10.430366 9.615593 -1.839353 -2.8761966 0.066627994 8.263989 2.2405045 -1.4489075 10.9222975 3.4916391 -15.895279 -6.329258 -6.690771 -1.3174216 -10.209188 12.897049 18.92944 13.791576 3.4702406 -10.18548 4.784804 5.250614 2.0119088 2.0438442 -3.2322736 2.7122312 8.211134 -9.995539 -14.582326 -1.1193805 5.309132 -4.206326 -2.4505637 5.373654 4.4959917 2.6062183 -4.526626 7.200987 4.8429193 -23.330008 -15.125215 -8.526934 -4.4352956 3.8426197 6.565549 -7.348697 6.6565685 0.637023 -5.949602 2.2513986 -16.720884 -8.000223 3.288837 -6.4057884 3.108603 -6.660169 5.8808093 14.980241 17.04163 -7.2446885 -7.690999 -6.3380156 9.149951 -15.019596 14.37731 1.5497043 -5.689827 6.0749493 9.701604 -12.866489 -14.16662 -7.005905 19.760126 7.1771884 2.1099224 -0.91234744 17.51417 10.848 -12.926643 -4.9432945 -7.285485 11.756914 9.281091 -15.57807 -3.8897126 2.750739 -16.466955 6.124276 4.3911347 -6.027098 -33.455856 3.486564 -4.67615 -3.3388398 5.9136515 13.336382 7.3277297 -14.376055 -3.799193 8.786972 -3.0660434 -9.983672 9.645025 -2.1488886 4.283543 8.2648115 6.509619 2.8533664 -4.2753277 -0.86962295 6.1054068 -3.4455433 4.7826886 -6.364656 12.132021 3.5413632 2.436237 5.9823804 12.5586195 -2.2756557 -7.3773785 -8.811129 12.848705 -9.0399885 -22.032356 11.010865 6.622188 5.4348373 22.19981 8.61803 -3.2688162 -5.8957815 -6.786933 -0.23046876 2.8697562 -8.908751 4.3553367 -5.0196614 -3.8465934 -9.016418 6.054706 5.5979567 -11.107706 -2.10732 -4.0285177 -7.826209 13.209686 3.3941734 -2.5621061 20.95429 10.114933 2.6941452 14.150485 -0.7556329 0.81662774 2.627864 2.1785774 0.59626687 3.5643516 -14.130221 -12.541481 2.510038 -19.93341 -1.3346101 16.503803 -14.276735 4.4093966 -11.34891 2.1348424 12.006651 7.5969434 -22.486704 7.1898146 2.3815296 10.732016 -0.72849935 8.714724 -0.20645332 7.8036513 -6.6365805 -6.972494 -5.2455134 -1.5849402 -4.977316 7.017604 4.7177033 -1.8602607 1.1631685 6.800475 9.597167 3.8329656 3.6934984 -2.9708228 2.3260884 16.833372 -6.427514 0.07305846 -19.778864 3.1683528 -9.747787 -10.836224 6.5145235 -13.224351 12.238976 1.6540004 -1.0061202 -2.0014305 4.513792 -6.9148564 7.4829307 16.227165 14.999389 6.920917 -8.412476 8.897007 13.192961 0.8829446 -9.430144 -17.73119 -6.1641574 -10.276824 3.7326658 7.1217756 -3.5276728 2.6700416 -4.5552826 10.450714 -8.532729 4.483729 4.909351 13.23202 -4.860438 3.2366123 -7.7212687 4.91754 8.814533 0.8142909 6.3289256	Ferroheme b(2-) is dicarboxylate anion of ferroheme b; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a cyclic tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a ferroheme b.
203911	3.5613837 7.4564385 -2.9028523 -1.9136287 -1.4820138 -6.985648 -9.139578 2.3655825 -2.2566092 4.4696417 4.9097967 -4.481336 -0.32450315 11.115286 2.614564 0.7390922 7.1525173 0.38576132 -7.0535192 8.324272 -6.5035925 1.0177975 -4.586795 -5.595744 -2.5115945 -0.43465295 -1.5368588 12.2007065 -0.7656073 -2.857791 0.31699425 0.23887154 2.2954264 4.295327 4.882418 -0.025857314 2.7791984 2.3045738 -2.4707806 -1.4582105 -6.4665046 3.6765153 6.91742 -1.1983837 -0.7589905 -4.671267 6.5288243 -4.218682 -0.9690509 2.6164966 5.654603 -3.5880482 3.8838155 -0.60679793 -1.4419177 0.41956758 -3.0979576 -1.3700778 -6.5862837 0.16455229 0.5653525 -0.5929525 -3.6567664 6.3840957 -1.3098152 1.1006978 -2.8482206 2.3208532 -0.29020926 -0.31586698 -2.8226023 5.7306957 -1.5378556 -0.039344266 1.2207644 -4.075014 -6.566545 9.439307 6.822315 6.927313 -0.07151654 -2.5913248 1.1864718 4.998704 -1.0091281 -6.3365173 4.371278 -5.742343 13.324974 -5.977787 0.9398464 -6.559282 -3.1879816 1.692672 -2.2817204 3.2990599 -3.2505279 -1.2098988 -5.4198623 -2.1159701 -0.7337842 -7.493934 -7.7760377 -1.4688923 7.115725 2.4570215 -3.5392737 -7.391988 -3.5561965 5.820218 -3.081095 -3.1990638 1.921133 -3.014157 9.494414 -7.748348 2.538541 3.0854564 5.1677523 5.4004984 1.1630025 0.9785159 -5.155573 -0.2641007 10.562577 -10.908129 8.499501 5.269392 -1.4598211 3.6728818 5.3128896 2.3966224 -10.921256 4.76134 8.509806 4.5465837 1.9577128 -1.7815815 0.22508368 7.220243 -4.0885706 0.33326662 1.1996597 4.0990615 7.3585515 -2.8577783 -4.4288774 5.0138154 -6.2061276 3.9396305 6.3261805 -4.744761 -10.130886 -0.0075914115 -0.7342268 -1.3916857 5.155752 1.388596 2.86463 -6.8369145 -6.4355264 -1.9931997 -9.245527 -2.10702 -3.124923 -4.321768 11.672263 4.109076 -4.2789173 -4.582052 -2.7348514 -2.340129 5.9641542 0.37211576 1.1181837 -3.4172423 0.19366798 4.5841966 -4.8228946 3.0179915 5.934777 2.6344864 -4.3576913 -0.41851348 5.0100565 -2.3220613 -3.4206173 -0.41053188 -2.7900567 1.9111938 7.9708433 -0.8817491 1.4170623 -3.0692751 -4.1373253 0.21082096 3.3808336 -0.5971424 -0.040185682 4.1727448 7.7199583 -6.759794 4.0009475 3.4765203 5.3912926 4.7072597 1.0595877 -1.9731115 3.1283576 6.012179 0.3006165 3.542808 -1.75819 1.5565759 3.769927 4.1041503 -0.16282292 -1.8487055 -3.8766308 -3.2298295 5.638037 -10.637582 -4.8896 -3.4252586 -5.2396574 -3.5331464 1.7397323 -2.4770708 0.46748263 -0.732351 2.7766776 4.6858387 5.765685 -0.18889832 -1.473216 2.6880054 0.24369718 1.7719675 -0.98175836 -2.3521218 -3.8792014 -9.14492 -4.9165525 2.0123243 -4.1772013 -2.2894619 4.350204 1.4554584 -4.918836 -1.812806 1.5809578 7.0772333 4.3349414 -1.6631093 -2.5755048 3.6253533 5.856117 -8.072507 0.37049392 -3.2902598 -5.325514 0.32385284 -5.9225755 0.6125855 -10.578407 -5.4505134 -3.5189633 -0.06482573 3.1208367 5.8522406 1.2645906 -3.260487 0.008413523 8.828564 11.656537 -5.8314066 2.1159065 0.08410986 -3.8799596 -4.7181344 -9.000297 -8.9539995 -5.298179 5.228757 1.6477798 -7.8399334 -0.8570945 -3.2468183 5.630522 0.67653704 -0.5621325 -0.913437 10.932337 -1.849014 1.6000633 -8.4766865 1.2026702 -1.7074574 0.1417428 5.9445777	Deptropine is an azabicycloalkane that is the 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl ether of tropine. It has a role as a parasympatholytic, a H1-receptor antagonist and a muscarinic antagonist. It is an azabicycloalkane and an ether. It derives from a tropine.
4066086	0.14679846 3.1974907 0.85185546 -3.3118062 -0.8317651 -3.0701957 -0.92561007 2.5427105 -1.0558689 2.0688283 1.0727837 -3.0977576 -0.39915437 -1.1961732 -0.8754501 -2.7544568 1.7194624 1.2397908 -4.609552 1.3805579 -2.0467997 -2.4984243 -1.0542781 -4.9548717 -1.485419 1.6873454 1.020905 3.915904 -2.8287032 -3.7065606 -0.6607405 -2.4607296 0.22151315 3.44561 3.0842404 2.2601829 -1.3299271 6.1615777 -0.3768124 3.5998695 -2.322259 -0.6965145 0.35118908 -1.4902968 -4.9830995 0.45710772 -0.48566094 2.343257 -0.839795 3.86212 2.821137 0.8735337 2.1205783 2.6268265 1.7655507 -1.3637407 0.65509045 -0.6408163 -0.017151995 -1.5054778 -0.636331 -3.7590022 1.2255088 4.1108484 -0.31660935 0.5325911 1.2063925 -0.62376213 2.3192575 0.12901601 1.1805073 1.8032311 -2.8086126 1.7869221 -1.8004173 -1.4255064 -2.5694852 3.1449134 0.43985134 1.1334232 -2.6889613 -2.6761658 -0.9744413 1.6778852 1.5701799 -0.31832373 0.13313577 3.1520743 5.031826 -2.1509247 -0.06934797 2.0337439 1.8545997 1.4025052 0.033610165 -0.703817 1.6481572 -1.1967355 1.0036188 1.1726761 1.8184366 0.72737634 -3.0370302 -1.8653932 -3.8223515 1.2076399 -0.2142311 -0.3955978 0.9539203 3.8218353 -2.1009102 0.8763931 -3.7313428 -0.725207 0.49368483 -0.41841567 0.13349892 2.057331 0.63702846 4.1193676 3.479213 1.0310528 -3.2985604 -0.9000408 0.83255476 -5.2983556 4.3923354 4.1161423 -0.34269822 2.8951995 4.365759 -1.925415 -2.6929448 2.6049688 4.2174478 0.952626 0.7861685 1.4244807 8.307136 1.7159159 -3.178007 0.8576572 -0.40238255 2.968755 5.4984555 -7.3634095 -2.8469481 4.6704354 -3.754346 2.1075819 2.3027608 -0.008828461 -3.7908626 0.74956834 -1.5843893 2.2866921 5.0770097 4.890059 7.6138167 -1.2929989 -7.4116287 0.4135989 -2.7009256 -3.0819893 2.4104967 -1.5589544 5.6105156 3.8121278 -3.6799326 3.205198 2.8469377 3.390687 1.0561409 0.56172484 -1.1190273 -0.6910043 6.7963324 4.0870843 -4.544738 -4.698733 1.2047443 -1.2880296 -3.9282584 1.3860571 2.9294243 1.8466883 -1.2826097 1.1471518 0.92882675 2.767829 3.1383884 5.561392 0.39511016 0.41011682 -0.95596945 0.5090503 2.6265483 3.3566403 1.6080472 0.35581023 -4.5279074 -0.6513529 1.9371235 4.3947186 0.009506866 -2.4606352 0.59269685 1.0695744 0.5437559 2.3924758 -0.9482145 0.18430156 1.1638887 -4.329399 1.864309 -0.30766398 -4.0077887 -1.4283382 4.708557 -0.29205087 -1.0702081 3.2373862 -3.9074323 3.8739102 -7.09 0.4274389 -1.5954969 3.06197 -2.297649 1.3038104 0.9806406 0.94070286 -2.8799713 -2.6557767 -0.058331285 1.3831109 5.4501157 0.20885849 -2.9902 -0.3609966 0.6297244 -0.35550904 0.086052 -0.907471 1.9907798 -1.1216263 1.0677289 -0.30887616 -1.9716485 1.6366129 4.2172794 0.0448484 -0.95974934 0.08403686 0.6999316 -1.4936641 3.686038 -3.5532389 -2.154163 -2.2586815 0.8771665 -4.3864946 -0.17078498 -1.7138903 2.2673724 0.16700408 1.0265787 -1.6330934 2.2460523 -2.6176088 -2.4470227 0.13030945 3.3431315 2.2108731 2.9024 5.012161 -2.138752 -3.0779545 0.5482404 -0.9328791 -3.0377405 0.36246696 -0.023112344 -2.0026896 3.864717 -0.31301835 0.7586081 -1.3495712 3.926405 1.8089362 4.5041122 0.14791408 3.8995109 -0.67250717 1.7570252 -4.1284037 1.5816973 -0.49390802 3.7174392 3.261747	6-(2-hydroxyethoxy)-6-oxohexanoic acid is a dicarboxylic acid monoester obtained by the formal condensation of one of the hydroxy groups of ethylene glycol with one of the carboxy groups of adipic acid. It has a role as a human urinary metabolite. It is a hydroxy monocarboxylic acid and a dicarboxylic acid monoester. It derives from an ethylene glycol and an adipic acid.
9142	-3.2690823 4.903149 -3.1433651 -1.4429853 1.966218 -7.8075037 -8.881973 4.5695744 -4.8338094 2.7970169 5.3737097 -5.3661547 -0.03247332 8.94057 5.836557 -2.784273 4.422004 1.1969957 -9.619979 3.601459 -5.624687 -0.026695907 1.495135 -5.8724446 4.0463443 -1.397113 -2.4028459 6.942137 -2.8731875 -3.558332 -3.6098542 -1.7874875 4.8638678 0.9566911 -1.711406 3.6988764 2.949917 1.612397 0.8613579 0.7965754 -1.7862407 3.329866 2.1836638 -4.7603526 -0.55596626 -1.6743253 10.030684 -4.1634994 -1.28137 1.6475599 5.6609945 -0.072400406 3.0090609 3.7768092 -4.686612 -2.407896 -5.413644 -7.6052265 -6.439539 -0.07888423 -1.1564491 2.8707833 -2.0516615 -0.36918727 -3.1320379 3.2150395 -3.0293787 1.2044581 -2.485299 3.1728718 -0.86264503 2.47747 -0.39352298 1.1016309 -1.8995442 -1.8620394 -3.1651628 7.242846 6.924155 8.93679 3.5502605 -3.5264173 1.2788047 -1.4298487 -3.6652896 -0.07410374 1.6268138 -3.8711927 5.9187393 -1.6158917 -0.7247395 -8.969963 -1.1113617 1.3072712 1.6663834 1.1935884 -1.4063389 0.1260482 -8.935817 0.363968 -6.086617 -3.5534418 -4.9903274 -1.7520411 4.7221136 0.28235698 2.1466148 -6.838187 3.195765 -1.6347467 -2.7953002 -4.4371448 -5.14003 -2.4391277 9.386692 -5.1259117 4.718684 0.5432842 1.7324188 7.307337 0.8549362 -1.0206538 -6.5442324 -0.55789036 10.122623 -6.0895624 2.0348701 6.853535 0.051256992 0.66441536 5.797701 2.1607008 -7.2017965 0.07154198 6.8588285 4.272567 -5.2104187 -8.804657 -3.0410113 6.649551 -2.8023582 -1.2457334 -0.3455348 5.914112 10.061986 -3.551095 -0.012109013 -0.3712726 -6.8543506 1.5956583 12.035822 -6.7669635 -14.190465 2.2424603 -2.8021395 0.34420323 2.4340744 -1.0296972 -1.1723888 -9.643455 0.34337267 -1.0686297 -3.7571797 -3.8562212 6.6828156 -2.5717628 9.321593 3.2268867 -3.5608218 -5.3282456 -2.2974496 -2.586241 6.5980415 -1.390316 4.569439 -4.154448 3.127721 -2.4468422 -6.9416385 -0.1730831 11.023444 -1.034454 -5.728522 -1.8440824 4.060522 -0.5207151 -8.628577 2.808952 -4.025585 -0.037637025 9.542535 -4.8678246 -1.729872 -2.7648995 -7.233248 -2.739248 4.3474607 -0.18808717 -3.6821818 -2.1563032 2.8564537 -12.58784 1.618813 1.836122 1.0909073 3.302899 1.0514313 -2.768744 8.699101 2.798831 -2.2867863 8.900226 0.3570145 2.5864732 6.079535 2.397873 -3.2346609 3.3411508 -2.9187002 -3.9811387 2.277354 -11.211381 -5.948717 -7.1887255 -6.921964 0.41649675 8.589352 -2.1578114 2.5268312 -4.346737 3.3043573 10.681933 3.1587536 -1.4856927 -4.2285132 -0.77903473 -2.8865466 0.5483743 2.9302173 -1.3193164 0.6887616 -6.703274 -3.5855362 0.18709426 -1.3662696 -2.241528 4.5647373 0.630602 -6.1276417 3.152089 2.7274957 5.5680003 5.49784 -2.6128716 -5.376072 0.27173352 4.119199 -4.545981 2.0641937 -9.123315 -0.929842 -2.837794 -7.5233665 5.964785 -7.953763 -0.8587905 -4.411745 0.34016758 1.0141804 6.615727 4.6071854 -3.0213509 0.9509703 10.691257 11.948552 -4.3572235 4.613971 7.174085 0.57428485 -1.9382293 -8.204173 -10.849897 -5.9045157 8.253759 2.7018168 -4.5836587 6.390164 -0.9958181 5.7920666 -0.42000046 1.1120145 2.6352952 7.15545 -2.606931 2.630243 -2.2728999 1.6929098 0.43985808 1.0441374 4.234515	Perylene is an ortho- and peri-fused polycyclic arene comprising of five benzene rings that is anthracene in which the d,e and k,l sides are fused to benzene rings. It is an ortho- and peri-fused polycyclic arene and a member of perylenes.
91332	1.3293817 5.0004373 -0.9121888 -2.44624 -2.1484087 -3.4690256 -4.312653 0.9226486 -4.2984686 3.2674065 4.848247 -3.8725295 -0.17307994 3.3057344 0.9520619 0.19666836 3.0213518 0.3865301 -4.210077 3.138475 -3.3260603 -1.3040061 -2.7095335 -2.2663758 -2.086554 0.051682085 -0.40489852 5.26602 -0.80828995 -3.9311547 -0.23854844 -0.94262475 0.19950294 2.5130367 2.5923462 1.4395039 0.97492063 2.5209067 -1.1847446 1.7604915 -5.0200024 2.4716563 5.446166 -1.6078831 -2.0697975 -0.30202103 3.1321154 -1.6324257 -3.4761221 1.6493613 4.659082 -0.3033228 -0.7097111 -0.3260687 -1.4597877 2.5684435 -1.1046878 1.5251815 -2.4822695 0.18661766 1.6170785 -2.4148812 -0.48977774 5.7433376 -1.1982129 1.8052235 -0.6317189 0.40714648 0.21474946 0.26367655 -1.1189663 3.1457002 -1.6698637 -0.18529157 0.61196804 -1.276586 -0.42230913 6.303281 1.9555035 4.889178 -1.2243502 -2.5840335 0.5339959 3.4620929 -0.08603555 -4.4239717 1.1564078 -2.1708958 7.753175 -0.94064313 0.9796266 -4.320712 -2.471938 3.0882266 -0.9398415 4.1018753 -2.51463 -0.84256124 -5.719471 -0.12875132 -0.41037866 -3.926125 -4.219616 -1.8108295 2.5616171 1.2539768 -3.0647926 -3.3907564 -1.6867161 2.1418278 -1.4489726 -2.3966331 -0.8658774 -0.90789473 4.9619665 -2.9388008 2.123879 0.7073969 0.38430238 4.032707 -1.2643296 1.5875466 -4.366157 -1.3720305 4.927601 -4.3740196 3.629354 3.665832 0.25416145 0.8803986 2.3136039 1.7965099 -7.5947204 2.2356539 4.815149 2.1052747 -0.579654 -2.3832488 2.984751 1.5410793 -1.9198635 0.34725583 0.87106913 3.1770308 4.851456 -4.42925 -2.9290295 2.540985 -1.2824222 2.027641 1.9086323 -2.8641028 -6.4562874 1.9147936 0.7661969 0.41443515 2.7914367 0.6284316 1.7259371 -4.226909 -1.2558585 -0.60912514 -3.8999472 -2.5634325 -1.9725935 -2.391246 8.552975 2.4670746 -1.8803625 -2.5107715 -1.7850161 -0.22639766 3.2537796 -0.34125638 0.5277625 -1.5740309 2.305219 1.3985298 -5.4217396 -0.98648787 2.68035 -0.48376298 -6.103358 1.2399907 3.9010665 1.2555727 -3.3210504 1.3523693 -1.6483951 0.20697917 5.4044414 1.314417 2.375297 -4.121334 -2.643574 -0.44714272 4.6414347 -0.12685838 -0.16432612 0.7704778 0.72953606 -2.360857 1.8908732 4.027807 2.7424397 1.203811 2.6289413 -0.7288121 3.1599805 4.2990103 1.1835597 1.1446795 -1.25403 -0.47862417 4.4222054 -0.22811219 -2.2025142 -1.0816904 0.9628679 0.3823646 2.714785 -3.3908234 -3.3923366 -2.368824 -4.421818 -1.6787204 0.80773467 0.27644953 -0.69992274 1.5535886 -0.20852141 3.1717992 1.6013572 -0.21804357 -0.6003111 1.5622413 -1.8011928 0.19787547 -0.91038597 -3.676262 -1.7387477 -2.5789382 -3.7770011 1.0785471 -2.8719149 -2.776354 0.3787545 1.0951059 -4.2776637 0.17936073 2.7340333 3.753719 1.9488618 0.6844568 -2.2728994 1.909309 2.6147935 -2.883452 1.3869752 -2.5212107 -3.8776567 -0.3152178 -3.4370391 0.9542005 -4.031476 -2.267007 -0.09526825 -1.092153 2.7797227 1.4818432 1.2031348 -1.0920058 -0.8898108 6.340024 6.761831 -2.667931 -1.0366704 0.9880357 -2.5667646 -2.9614577 -6.4978786 -5.4905105 -3.325843 3.268048 1.8979236 -3.2999156 0.04267314 -1.2080004 4.085911 1.275329 2.5602407 -0.79097515 5.046459 -0.8024725 -0.95065886 -4.972731 0.14255676 -0.9790897 1.3456472 3.9483912	(1-hydroxycyclopentyl)phenylacetic acid is (1-hydroxycyclopentyl)acetic acid in which one of the hydrogens alpha to the carboxylic acid group is substituted by a phenyl group. It is a tertiary alcohol and a monocarboxylic acid.
71296134	-1.6471673 9.577069 4.717965 -6.8586607 -4.750142 -23.97301 -0.2826748 2.658033 11.723991 12.607766 3.4064007 -8.523086 -6.4037886 15.079952 8.923457 -6.527635 15.162853 -9.767232 -40.099224 9.008402 -7.6762047 -21.601995 -15.021288 -14.019781 -17.490307 1.2768663 4.393759 21.451338 -2.4584534 -10.880554 0.59326786 -0.30337474 5.7327404 13.477636 30.280535 3.7382083 -4.5721135 16.432764 0.9623276 0.51663697 -9.967469 -0.7450979 -2.0822446 -4.266273 -8.555318 1.6084666 -0.57852644 8.19916 -1.3035969 29.202642 13.239629 -5.7724423 18.954554 5.088186 22.505804 1.7188163 -7.674905 9.9488 -4.2109733 -6.7722936 8.320924 -14.378326 0.79868674 16.979698 -7.9024177 1.5994045 6.1788025 2.0877159 6.4148817 -11.067241 4.5432124 9.22353 -19.928234 9.443846 -1.3068323 -5.9601545 -24.752224 17.571367 1.9204829 0.07727742 -15.775259 -6.803278 -5.838523 7.681749 7.75791 -2.1125996 12.516287 1.2122167 14.797258 -6.84126 -3.1031651 1.8667208 7.280338 4.074613 -1.1569552 -6.339163 13.602716 4.9564524 4.8413887 -3.7228923 15.031476 -1.0314621 -19.922096 -3.296321 6.5387454 10.321362 -1.5377474 2.32434 6.886602 9.495347 -11.3974085 8.469322 -3.6620562 -6.0065875 12.572612 -14.39186 -10.219706 7.492242 17.445347 17.68906 18.31506 4.9079547 -7.0392747 -2.0428803 6.490326 -36.002014 24.01628 14.569592 -17.823612 17.16082 3.5156221 -0.8454141 -21.348085 22.503242 32.342484 4.267912 5.659974 -0.24825758 30.59757 22.056353 -17.894981 0.3082055 4.6100764 9.978869 30.815123 -26.334791 -13.529816 21.901981 -27.76396 5.4262853 6.4366 2.8416018 -22.452059 11.926905 2.5417588 6.538508 23.506577 21.960627 35.42054 -9.923742 -30.542398 6.657492 -10.826407 -8.810834 7.0421906 -1.0756394 35.204475 18.08789 -15.419924 1.3996369 12.842108 22.288671 6.275856 -1.4208658 -7.0436397 -2.1564515 23.51306 19.202785 -7.4221187 -4.463186 -11.701893 1.9488887 -16.126627 -0.71047604 8.778615 -3.8688438 -0.87060845 -9.489554 3.8138487 -0.086718015 9.20379 16.247137 5.713975 4.342331 4.1740055 12.093931 7.3299785 0.44312027 5.3345246 6.8752127 0.22130162 -0.08225875 11.572391 19.13114 3.6245797 -4.1184335 -3.4579895 -3.4674978 1.7773671 8.958956 -1.2398851 0.8685146 -9.644766 -12.880161 -2.9455109 8.094121 0.21581037 0.5570781 13.295842 -8.58692 -2.6374724 5.3144436 -4.9458036 14.596953 -16.412813 -7.3572035 -15.684758 4.448628 7.127806 6.684415 2.137977 4.354841 3.2478855 -3.083868 -1.2606168 1.8621312 18.276787 -5.2102036 -19.871521 -14.732974 -5.9905 0.12341972 -0.33408335 -6.457693 9.23671 8.2825365 1.2495974 -9.150309 -5.590562 3.2765431 6.206648 5.3507776 -6.0244865 8.743372 10.401871 8.158336 4.8404856 -23.480465 -10.964307 3.5716236 -11.57656 -12.059611 -1.3618602 -3.588136 2.015279 -0.07266043 14.1318655 6.539524 14.482715 -3.5411134 -4.2475786 -2.101848 3.8351133 3.761653 19.059542 22.04235 -3.0471115 -4.8973722 11.545147 6.061163 -10.082474 1.9237766 -6.7460766 -2.0042698 15.720655 -11.187353 -10.822207 -8.958572 23.667152 12.494769 10.517371 -2.526043 27.036469 0.11490991 4.360626 -20.916039 -0.06142001 1.4109794 11.397367 6.524627	Lyciumoside IV is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a glucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside.
35703	-0.4270172 2.773613 -0.96703535 -2.0015197 0.6229459 -3.7189143 -4.64523 3.1383326 -2.0614038 1.6069213 5.0199823 -5.401749 0.6285832 5.774571 2.774155 -2.262097 1.9301481 0.7435574 -7.304347 2.5915475 -3.475196 -2.1081216 0.25419834 -4.0002313 0.22398409 -0.6703042 -1.824977 5.229145 -2.7841628 -3.48408 -0.2942162 -1.1021776 1.8843058 2.4667068 0.27653575 2.877593 1.0367786 2.5096555 0.4035166 -0.24143423 -1.261861 2.0817592 0.46708003 -4.2951226 0.11124552 -1.9907656 5.1393375 -2.373254 0.22128053 2.9986215 4.724504 0.5444467 2.212092 2.3290741 -1.0147451 -0.7779631 -2.8263667 -4.3831472 -2.83645 0.251536 -1.4459982 -1.3610895 -1.5707126 1.5666527 0.10912365 0.80507565 0.5391506 -0.2811311 0.73636824 2.2364357 0.7263058 -0.7619913 -0.29245496 1.9652163 -1.7348872 -1.0224888 -3.5807278 5.980814 3.6212108 4.0332 1.1057549 -2.3392932 1.603392 -0.22696543 -0.4565288 -0.5491384 0.5862213 -0.53211117 6.100157 -2.3029537 -1.0851561 -3.862157 -0.49808526 0.08640902 1.5810308 0.41747016 0.81917983 -0.027436653 -2.1120844 0.5375482 -3.0737526 -2.9422624 -3.3086045 -1.1970688 1.3777183 1.8676373 1.1783931 -3.8485737 1.0268699 1.6573522 -2.8383331 -1.8331919 -2.950047 -0.39113608 4.0861626 -1.453826 1.0419234 0.0055306554 1.4493113 3.7874851 2.5094562 -0.50570947 -3.2809637 -2.1127367 5.203022 -4.975087 3.299524 4.7497644 -0.46901742 1.6472987 3.6500072 0.554222 -4.2565804 2.0074353 5.105385 3.2189734 -1.1848718 -1.9853574 0.48818105 3.9559822 -1.4570397 -0.89723206 -0.8884826 3.237887 7.081433 -3.9684954 -0.23596492 1.4086784 -3.9359827 0.5111692 5.3880596 -2.1827302 -7.4804916 1.3935523 -1.9584619 0.23262106 2.233442 0.8460938 1.4842769 -4.767884 -1.2072003 -0.52027714 -2.6787825 -2.4810386 5.911125 -1.9849657 6.2350807 3.8021193 -3.26268 -2.1357872 1.2704842 1.1133096 3.4495025 -0.8869586 1.5354387 -1.9824908 3.7845328 -0.34273934 -3.3678493 0.6894867 3.911188 0.0792035 -4.6376576 -0.94505626 2.128695 0.8176377 -4.2464027 2.1341088 -0.8606007 0.19040453 3.827303 -1.2545847 -0.527176 -0.3122698 -3.0232658 -1.9257487 1.8311404 0.008791356 -1.6312741 -0.6132148 -0.4045911 -5.622489 0.3633145 2.4816935 -0.37220097 0.70191467 -0.9367846 -1.5868924 3.3193934 1.8907359 -2.2766542 3.251816 1.7287381 0.42548132 2.9677653 2.1651373 -1.2739062 2.6299608 -0.9938275 -2.0319715 1.4350568 -5.396497 -5.6037993 -2.953614 -5.415057 0.6528852 4.4911675 -1.3396087 1.325092 -2.7925842 2.3621812 6.5816555 2.0906534 -2.7467384 -2.8112392 -0.04522028 0.1597311 1.1315345 0.33469728 -1.6062415 1.076564 -3.516948 -2.1862254 -0.41853818 -0.14218545 -1.4027636 3.5551114 0.030209191 -3.6914856 1.7449429 1.0841678 3.4980917 3.8689368 -1.3820921 -3.468113 -0.19897231 2.0525622 -2.3008475 -0.1945797 -5.42771 -0.029128432 -1.6972897 -3.4375303 2.9267006 -3.5984092 -0.4042104 -2.2623253 -0.20978317 0.8392582 3.4486053 2.465515 -2.510622 0.6683501 4.6482463 7.7393813 -1.5462956 1.9492788 2.8866143 1.6639719 -0.5975175 -5.2287464 -5.181481 -3.4932835 5.377388 2.9701543 -1.0256768 2.6246521 -1.5726948 4.582543 1.0951275 1.1067438 1.4734902 5.319732 -1.8797917 2.3381736 -2.661646 0.40772256 0.08550365 0.09847997 3.1772041	7-ethoxycoumarin is a member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group. It is an aromatic ether and a member of coumarins. It derives from an umbelliferone.
45266826	-0.7906556 2.2432709 -1.7343972 -3.3303378 -0.49666288 -3.6937187 -2.6944945 2.4198308 -2.731592 1.1697 3.2750974 -4.1307287 2.0302265 2.3428485 1.2220073 -1.6601888 0.48499146 -0.65484726 -4.5395393 2.15076 -3.4401631 -1.8051131 -0.44446397 -4.007461 -0.03175555 -0.92720866 0.90524614 4.851658 -2.0970385 -4.06198 0.7589966 -1.9914873 0.57955945 3.559244 0.7136713 3.7959206 1.6980715 1.4801782 -0.5538045 1.39827 -0.63811314 1.7091199 0.31832248 -3.1488452 -1.9488484 -2.51893 4.3696113 -1.6076019 -0.24533485 3.6948583 4.4075923 -0.2571232 1.8162986 1.820273 0.52033174 -1.1646489 -0.1064346 -2.4105163 -2.1391628 0.03020379 -0.354475 -0.8926615 1.5316896 2.0446353 -2.3531418 2.130795 1.0880191 1.0340805 -0.5740131 1.4756821 -0.20739573 2.3754423 -2.7957811 0.08807272 -2.1092663 -0.45596054 -3.6429327 1.24475 3.5258913 5.244504 -0.057664447 -0.7659561 0.035570174 1.4551395 -0.24767293 -2.6693985 0.71704894 -1.0271653 4.286283 -0.14900722 -2.2223718 -2.3033535 -0.56300807 2.4231174 0.82458425 2.0401773 0.8813563 0.7846916 -3.6923783 0.1483711 -1.402138 -2.2496471 -2.63153 -0.97269243 1.4466172 -0.3794273 -1.4059632 -3.0920453 -0.09490147 1.4823929 -1.7289734 -3.509285 -3.7118785 -1.1077535 2.3934073 -2.0315995 3.6735973 2.507046 -0.5352969 3.3504171 0.22929765 -0.31226104 -0.93064344 -0.5988325 3.3070107 -3.7198913 4.5394983 3.1287718 0.4211824 1.5382407 4.9481597 0.81178206 -5.156216 2.3337057 1.5799316 0.32243448 -2.6080818 -1.4713427 2.9158947 2.5935402 -1.7867781 -1.3553861 -1.2216761 1.3949844 4.438782 -5.618457 -0.46560577 1.2228041 -4.2126527 0.73984605 2.5228086 -2.8497968 -6.610267 2.4752142 0.59978384 -2.2511191 1.4156444 0.25079733 0.8951929 -4.1828666 -1.6021497 -0.69153905 -1.887071 -2.8227332 2.478961 -1.4730457 4.877192 3.8394024 -3.0951674 -2.224916 -0.75431705 0.7459533 2.592257 1.2532479 0.07785554 -2.980389 3.1332607 2.9248438 -4.3628354 -3.1056316 4.8013387 0.12776048 -2.0032754 0.5397936 2.0812116 0.47437036 -4.3079376 2.3718877 -0.5101993 2.050352 4.0744224 0.12599066 -1.12713 -1.8550504 -1.8649784 -2.5165584 1.8416162 0.40992188 0.3639721 -0.04306493 -0.39857 -4.580547 1.1573561 3.1080327 -0.9144539 0.8122442 1.6536671 0.021100461 3.9757495 2.2162814 -0.38348934 2.4768474 0.65757215 0.5077181 1.3854012 2.119808 -1.8612671 2.148486 0.17016953 -1.4245361 1.2065237 -3.527995 -4.698824 -1.1187676 -4.6048975 0.895784 3.0829344 0.06869071 -0.36277905 0.51356286 1.5726898 5.509215 -1.3700209 -2.471824 1.1065123 0.81097984 -1.1537962 0.21274039 0.6335401 -0.073109515 0.21429059 0.071631916 -0.07018736 -0.41631353 -0.95061886 -2.018074 1.3410664 0.3416083 -3.670532 1.173228 1.3344773 3.5113611 2.6628385 -0.14981951 -3.161237 -0.2537411 1.8221287 -0.85638016 1.0601445 -2.1305127 0.12812416 -0.8410375 -3.0435946 0.940831 -2.9004347 1.122054 -0.4278517 1.2692192 1.2928982 1.8365211 1.185829 -2.4018114 0.39662093 3.1963034 4.8432846 -4.6936884 2.148752 4.053725 0.13489684 0.29671934 -5.242697 -2.5222607 -2.0846918 4.897691 2.5802398 -1.4107244 1.4097968 0.5618367 2.7865205 -0.7865481 3.1200414 1.0486981 3.8634808 -3.4377081 -1.2802546 -4.312215 -0.2986322 0.92881334 0.4777266 2.8398824	Mephedrone is an aromatic ketone that is propiophenone substituted at C-4 and at C-beta with methyl and methylamino groups respectively. It is a synthetic stimulant and entactogen drug of the amphetamine and cathinone classes. It has a role as a xenobiotic and an environmental contaminant. It is a member of amphetamines, an aromatic ketone and a secondary amino compound. It derives from a propiophenone.
46173476	6.7930427 21.430397 5.502301 -8.200069 5.568714 -26.676222 -6.519283 16.624018 3.715764 13.96072 17.59789 -13.139816 -1.5241826 7.9989176 6.9544287 -11.225826 6.2867346 -1.0639272 -31.199892 13.35871 -21.859295 -17.165518 -18.082159 -16.790443 -15.702368 5.4636674 3.7916532 17.526085 -8.149993 -16.796759 -3.034178 -2.9296472 3.47787 15.281923 16.57927 9.158809 6.0733886 17.117188 0.27860522 5.667119 -14.92393 2.6781847 -2.3280299 -8.365023 -16.75528 0.32943606 11.127973 -1.8732266 -5.6346345 6.7753468 24.529263 -1.8027205 13.419277 10.191701 16.870993 -5.1531596 1.6241692 -4.9319725 -11.335688 -10.361577 6.14877 -9.450485 8.52549 11.010187 -4.9300694 1.3177425 6.9325395 1.3697219 4.357232 3.3628619 0.27953953 9.761733 -20.051376 7.0395427 -2.8135111 1.0703224 -20.19669 6.5926123 6.8592854 8.449625 -6.6458406 -12.354276 -1.1851287 6.286935 0.97750676 -3.7141254 12.677382 7.0470405 15.476809 -6.8682017 -4.696918 -3.848072 4.7414746 5.307054 -7.953637 1.0350878 14.994592 -2.7949874 0.98119247 1.3632156 7.2144365 7.0030894 -11.234209 -2.8175688 -0.43252218 -4.1838446 0.43342197 -5.1114073 7.4166136 20.598299 -17.204191 -7.8748918 -12.5139 -2.6786363 17.31567 -1.2813934 -0.041981712 0.45112488 12.657173 12.88152 16.821344 -4.4787483 -25.248913 -1.4743913 13.829506 -22.84631 28.540174 16.296448 -0.7669345 19.21337 13.49598 1.398396 -19.594496 18.921274 24.415691 3.5477173 5.636862 -3.4445667 23.781733 16.51412 -0.571851 -6.377729 3.705688 17.244534 29.283998 -22.077835 -3.6942658 24.842552 -22.047853 3.7030811 18.217016 -1.1007735 -25.041754 1.3942719 -4.347336 3.9954445 18.005901 17.430466 20.438196 -13.514702 -12.916566 1.732732 -20.341454 -10.78861 9.269643 -13.659736 30.12189 11.75273 -19.781193 -3.711205 5.7393622 9.054624 13.433722 -6.9057126 3.5507119 -8.936316 22.79748 9.559791 -0.028177679 -5.478836 5.5686836 -0.7879178 -8.745339 -3.0089664 11.307904 0.6344166 -6.063773 -1.4937036 1.5695434 -1.6036133 17.099453 9.440376 2.678083 -4.2847104 -10.57325 2.9155464 4.9126077 -3.8119903 -4.1566024 -2.5012298 -9.648808 -14.894503 10.837012 18.974949 2.2218668 4.9702277 4.429641 -2.9884987 15.98816 15.188629 2.647762 5.708835 -0.041924268 5.205456 1.5987914 11.109814 -5.604542 8.312909 12.177465 -0.78440815 -0.42270982 -11.137934 -11.156288 5.2212286 -17.29 -9.80024 -0.20125823 -0.43763912 1.6002209 -3.5636725 -0.93447024 16.400135 -5.0215654 -6.451251 0.7651342 2.3025062 14.856219 -5.269364 -0.78843045 -4.95185 7.935566 -1.1145475 -3.2722557 -6.8761387 10.628078 -3.6285992 4.5648866 -5.1974783 -5.109284 -0.28388488 14.010684 10.4424 7.552197 -1.5655019 -5.0883484 8.934578 5.272778 -19.163921 -2.9054298 -5.957827 -2.2281296 -8.498425 -4.594214 -2.1252005 3.7102354 -5.091934 3.9294953 5.766269 9.035833 -4.457515 1.2666838 6.2101264 15.445509 2.6763763 25.565348 0.9876184 0.9446276 -10.49549 -0.9584602 4.3793097 0.45615354 -10.145779 -10.342245 2.6893878 12.878441 -10.127107 1.8886626 -7.326106 8.079274 -6.1566114 17.687908 0.9783173 15.744863 -7.326987 4.3979793 -16.765541 -3.0032005 9.045242 6.4612675 8.970523	Phenylglyoxylyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of phenylglyoxylyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a phenylglyoxylyl-CoA.
10469	2.779777 3.1740408 1.2224984 -8.419694 2.9873555 -4.825082 -2.249296 7.6595197 -6.8731523 3.5757127 5.248352 -10.700753 1.2765945 -4.761439 -2.7292862 -5.254439 -2.6207104 6.9968705 -9.852546 -1.6318853 -6.1745977 -3.9850452 0.75980115 -16.729933 -1.9711899 10.29195 0.2959295 9.263762 -7.2985296 -5.8298063 1.0890615 -5.624277 0.08069445 7.225825 6.7266393 7.243045 -7.215386 18.051805 -2.749319 9.762261 -3.4991808 -11.338195 -0.3683117 -2.0258038 -12.36508 -0.5905275 -3.872179 3.9442239 -0.60486263 7.80705 7.8596025 4.820528 6.7698426 7.6148806 5.24247 -9.269618 1.9783163 -2.3126729 1.8325992 -3.5292704 -2.4962053 -13.6194935 0.9650476 15.369891 8.172984 0.35642427 -2.0339954 -1.4672437 3.6178336 -2.6592357 -0.42141828 -3.3364456 -4.608925 7.7150574 -2.1227376 -0.21689278 0.1192278 6.472869 1.171029 1.0047699 -8.244338 -2.9003272 0.68596345 8.672345 2.6696804 -0.37635398 3.639775 3.709174 13.798602 -7.22745 3.343298 9.342002 7.2002068 -1.4895883 1.5321366 -1.9863607 1.4143147 -0.8077939 6.6395764 10.097782 6.340092 5.970736 -6.0443487 -0.48426858 -11.245471 7.483363 2.4431293 2.5859268 4.830074 11.078308 -5.111836 8.892005 -9.251169 -2.1705885 1.2214051 -1.7159175 -0.54475874 4.7614193 6.9629 12.034074 13.660126 5.406041 -9.415485 -1.0140853 3.9574864 -16.684305 7.275278 11.844376 2.2589364 6.466924 13.940073 -9.481217 -4.1377883 4.3613195 7.5335917 -3.189947 6.687804 4.13763 16.295744 -1.7965399 -8.892138 2.1314013 0.62302816 6.0358005 13.252723 -18.172277 -7.5130343 13.310622 -9.623489 2.1248057 4.3351464 -0.75524366 -7.586092 3.6822374 -7.409825 5.0435314 7.577741 12.776696 17.60013 0.07941129 -11.780766 2.610424 -7.320502 -8.943555 9.199752 1.8405758 6.9655633 12.037995 -5.080958 9.034355 5.0339303 9.979341 -1.7558485 1.1475215 -3.0995643 -0.89188117 16.476147 5.6794662 -15.990105 -16.12314 1.9277726 1.303903 -5.697505 1.8395394 9.451837 6.2561975 -3.1151342 0.5218643 6.662724 11.761368 3.3558187 15.027121 -4.38635 -0.6960459 -1.5980436 1.9621534 0.6936502 9.167674 7.3423553 1.7265292 -9.626414 -1.2331748 3.9540377 4.5643296 1.3852253 -11.001045 1.4799359 0.5782485 -0.15692607 0.6271969 -5.4103026 -0.70931506 7.1737447 -12.176823 1.6419944 -2.3943343 -10.1531925 -2.463101 10.800125 -4.7946157 -4.6318946 7.306125 -6.9088383 5.970793 -22.41529 2.8402104 -5.9101806 0.5048164 -8.709549 9.799711 -0.85107607 1.9993901 -7.7440658 -5.20219 0.01527374 1.1113099 13.806405 1.2460709 -4.903862 2.4555194 -1.5679301 -4.784514 3.8601778 -2.3443663 3.5999851 3.949315 4.307311 -3.561514 -5.4319263 8.700205 7.454474 -2.1707125 -2.5143294 2.7553952 1.3664746 -3.5844183 7.2768807 -9.545488 -9.180288 -6.19492 1.408072 -7.4038944 -0.701749 -5.377653 6.2587585 -0.52329576 0.7799775 -10.0322895 9.136813 -3.728892 -7.5238338 -4.9318905 2.4849303 3.7231512 -0.6384338 13.234387 -6.1321654 -5.510119 8.452968 -6.1725082 -7.187744 -1.9692612 -3.1567738 -4.279556 9.931976 4.711357 2.230934 -0.10415601 7.8586807 7.0645943 10.644141 2.6079986 6.671166 0.69621336 4.085551 -9.092091 8.117516 -1.223518 6.2442856 7.032681	Hexacosanoic acid is a 26-carbon, straight-chain, saturated fatty acid. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a cerotate.
6326969	0.7119559 0.94401395 -0.047783613 0.25774857 -1.6425115 -0.18331191 0.44926298 0.7979624 -0.4899816 1.2313024 1.7987245 -0.8965268 0.9766563 -0.19212712 -0.117364496 -1.5072578 -0.09350124 -0.19678254 -1.362625 0.8214632 -1.2398236 -0.44939977 -1.5953789 -0.06790954 -1.4544673 -0.0054422915 -0.85313874 0.24850647 -0.88007045 -1.4642568 -1.2486826 -0.53367954 0.11106308 1.3198751 0.9900762 0.24892062 -0.03752277 0.31751797 1.2322197 1.028793 -0.59420484 -0.60413945 -0.046603695 -0.007954203 -0.78879267 0.8907701 0.9962951 -1.0114182 -2.277389 -1.8686867 2.2812672 -0.4836197 0.64991975 1.1686162 1.0301158 0.70886356 -0.10006059 -0.56700325 -0.45018733 0.0008007139 0.84556746 -0.33658773 -0.16701254 0.44380447 -0.5572972 1.2973442 0.6362046 0.3443186 -0.08968128 0.13362011 0.3866579 0.07066034 -1.4499213 -0.3182116 -0.35489264 -0.52803385 -0.26889184 -0.57045406 0.8782928 0.63713974 -0.28582618 -0.966418 -0.25606775 1.015987 -0.48477793 -0.5945846 0.37909588 0.9497343 0.738694 0.30137432 -0.35080463 0.032729063 -0.3656452 0.28139114 -1.3968731 0.31222767 2.1409478 -1.1218913 -0.067673 0.22224025 0.93553704 0.16781756 -0.6293837 0.29418343 -0.9023491 -0.4894204 0.58163655 0.059926197 0.29255083 1.4814157 -0.9654084 0.2927907 -0.31261677 0.16800179 -0.5526438 1.9241502 -0.6965849 -1.3136932 0.6419667 0.09553738 0.5127486 -1.1236553 -1.4219955 -0.46357167 -0.28326625 -0.5027162 1.5651217 0.59531015 0.76946574 0.7399539 0.77067566 -0.8084729 -0.6599789 0.07228075 0.3133872 -0.43726668 1.9449229 -0.08165297 0.86781746 -0.2307168 0.67687285 0.7489337 0.373048 0.5294058 0.88004595 -0.4209532 -0.9305925 1.6473169 0.63657486 -0.7204731 -0.09878233 -0.394462 -0.84426105 -0.6981679 0.37870815 0.3127368 0.18250805 0.21715668 0.12412829 0.39716017 0.20019338 0.6136129 -1.3976389 0.67870617 0.45016217 -1.5622139 1.2229893 0.9641824 -1.0610069 0.21656069 0.5624126 -0.06298058 0.33066526 0.11428134 0.7387358 -0.1756286 1.4651686 0.3435008 1.0149274 0.048209995 -0.57193613 0.67626953 -0.18284562 -0.734335 -0.5007898 0.34389544 -1.4793766 0.8597078 0.7883564 -0.08800277 1.5899273 1.544027 0.615166 -0.23509428 -0.36347365 0.5425144 1.310556 -0.13060358 0.27383885 -0.20979162 -1.3146985 -0.6919176 1.1439983 1.6503129 -0.058196932 -0.051821247 0.37911284 -0.39363676 1.0906718 0.9038405 -0.67900544 1.1392771 1.1534514 0.6487836 1.3881896 -0.5619738 -0.87451404 0.3437783 0.90831757 1.0557473 0.4720106 -1.0737318 -0.3978508 0.72345746 -1.6396605 -0.8269 0.6507938 -1.2043867 -0.19591081 -0.31763133 0.3384589 1.4662306 0.36754176 0.116220534 0.97269374 0.64687806 0.057594005 -0.3300205 0.39637432 -0.23869635 0.69508374 -0.83729696 -0.61831737 0.048868027 -0.74573183 -0.81059855 1.1849437 0.5383704 -1.1205604 -0.0743431 0.5097763 0.22765823 1.2201618 0.77365077 0.3040233 0.4444987 0.07463323 -0.30430263 0.28816295 -0.7285635 0.83942246 0.20940626 -0.81600034 0.014492184 0.5533159 -0.86487615 0.36502945 0.17285353 1.2789792 0.065910086 -0.01984933 0.9803424 1.3276888 0.7385528 0.5374113 -0.54447186 1.2255967 0.44838578 -0.18430918 -0.52042663 0.28700334 -0.8430252 -1.6081568 -0.19189504 1.6657956 -0.24743615 -0.23764974 0.17828058 -0.39517403 0.9767163 2.1491494 -0.026200667 0.22363187 -1.0036205 0.95771945 -0.0954878 -0.37435794 1.3866704 0.59508467 -0.7164183	Phosphonate(2-) is a divalent inorganic anion obtained by removal of both protons from phosphonic acid It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a phosphonate(1-).
86289451	4.4214773 7.9752846 2.0262835 -6.1175246 -2.5915987 -7.6515255 -5.802542 1.3846657 -8.833516 7.4552655 12.409206 -6.9203525 5.383636 4.080977 2.5005043 -4.2826486 5.836894 5.9942856 -13.245173 4.3027115 -2.3029864 -2.6860778 0.065950856 -9.625671 -6.231321 5.010412 3.5520797 13.9702425 -6.090102 -6.165159 -1.0633531 -5.144635 -4.0523615 5.781559 13.002587 7.805528 -1.3761885 8.443013 0.26910332 5.483205 1.9975779 -7.265886 -1.205507 -1.750457 -7.9002614 1.6758525 -0.8143438 1.1901715 -2.3163025 3.3630607 7.731014 5.009899 6.1290016 5.651601 2.0384073 -4.801295 -1.84408 0.3714922 0.89263904 -5.359151 -0.20993403 -9.041938 -2.1314318 11.657099 3.0662315 -0.6276432 2.094163 0.38823387 6.4941106 -9.046762 4.943219 -0.543144 -6.2820477 2.849926 -1.223935 2.3948307 -6.7370687 9.511352 3.2959948 4.484152 -4.9409356 -0.19538948 1.4478416 10.801491 2.535798 -1.3998587 -2.598787 -0.7837621 11.037638 -6.95083 3.151787 3.7030654 8.48244 -1.6463046 -1.6997716 0.6268178 0.12070278 0.5073028 2.4485488 2.7086148 4.351034 0.421177 -6.18653 -2.5706131 -6.8260036 6.6821284 -1.3283386 -1.0444565 4.726123 8.536428 -6.316156 0.019118235 -12.231323 -4.6390142 -1.218914 2.554005 -7.1565013 6.292211 5.9891753 8.925868 14.084129 0.4241514 3.0883336 1.4295393 9.022154 -19.958485 9.586881 11.909877 -4.4190035 9.991869 10.281168 -6.725367 -4.6930795 3.5618083 7.9866357 -5.5021963 2.3075743 2.0778213 12.225674 4.7303586 -4.545124 0.77832866 2.7965846 4.5618973 9.6433325 -15.161642 -4.5164247 8.63076 -7.6152053 -0.88051635 -1.1444647 -1.4627948 -9.962092 3.3892627 -1.2890958 1.8412204 -0.34056187 9.764791 15.213657 -2.9188302 -12.063026 6.6876435 -0.8060411 -6.0095053 8.6654 0.71914876 4.1176553 11.232006 -4.703168 5.888905 1.3107225 10.136056 -2.3845353 4.0569367 -1.9680732 2.614624 13.964172 4.5302806 -7.426411 -6.4865937 2.4392927 2.454692 -6.6998243 -0.6170613 6.8650365 3.2969544 -6.221461 -1.2530967 4.691282 7.1480927 2.5783608 11.90899 2.2786682 -4.0476313 3.357077 5.890138 8.0076685 3.6605034 6.6839595 2.4594588 -0.3223682 2.4044368 2.9696898 0.07978208 4.625584 -4.3951035 0.9955388 -4.4486713 3.7692266 -1.9207518 -3.48597 2.3853307 6.2176604 -9.98274 3.5197492 -3.4102075 -0.18938473 -5.850382 7.0834002 -3.5618134 -2.5199325 9.147787 -4.828152 4.710617 -15.761979 4.257397 -7.607545 0.3582343 -4.5373464 5.8199935 6.2450957 2.886946 -0.7334564 -5.9289193 3.554338 -0.7901331 8.9518 -4.4031816 -8.278 -7.869737 -3.0973015 -1.1239808 1.9440936 -4.1458173 -0.54728967 5.4427752 -2.2041214 -1.104434 -4.4164925 10.184888 7.8248777 1.6056864 -0.8537796 1.1174675 4.2625256 -4.8361425 9.089413 -2.1644223 -8.576371 -4.579318 4.491479 -6.4110503 -3.3724258 -3.575167 3.862864 2.757094 7.561585 -3.1302288 8.157046 -3.0573606 -5.633288 -3.0097485 0.82166046 2.942739 -0.33693364 12.183479 -0.6961155 1.7247459 7.657169 -5.2459173 -8.951782 6.1518745 -5.932005 2.0892258 8.52731 7.144098 1.7427456 -3.9475071 8.319385 6.4468665 6.184433 2.67077 5.808418 -1.8029398 2.9788177 -1.5830554 1.8914773 1.9697233 2.7663822 3.2738056	12(R)-HPETE methyl ester is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(R)-HPETE with methanol. It is a fatty acid methyl ester and a lipid hydroperoxide. It derives from a 12(R)-HPETE and a methyl arachidonate. It is an enantiomer of a 12(S)-HPETE methyl ester.
26070	0.7588527 4.3145623 -1.5003213 -0.403953 0.96531266 -3.7583542 -4.476088 0.768943 -2.820382 2.2532325 1.5063131 -1.6231915 -0.8056384 2.7453425 1.0927162 0.21232995 1.4384478 -0.0802706 -4.4089327 2.77214 -2.081422 -1.1162782 -1.7071209 -2.2533536 -0.87181675 0.89282596 -0.82323307 2.9532015 -0.0043740124 -1.6504351 -0.36409217 -0.4245993 0.9571432 1.8300447 1.6307437 0.13942105 0.13773993 1.1732846 -1.1903471 -0.5595166 -3.2228642 1.9837035 2.7134082 -0.09943088 -1.5967412 -2.1257348 2.3118436 -1.0683478 -1.1231287 2.085657 2.7514558 -1.0992359 1.6652293 -0.19492081 -0.5411233 -0.2624594 -2.0194452 -1.0069535 -3.16678 -0.60042024 0.22088397 0.2788168 -0.42219847 2.7143345 -0.6308231 0.46412164 -0.7953643 1.0585339 -0.9308084 0.51608694 -0.645903 3.5618837 -1.8030899 0.2568042 0.26518485 -1.33914 -2.6869147 3.517652 2.071861 2.696362 0.14264649 -1.4753578 0.7596839 1.239991 -1.2647636 -2.2214127 1.7133179 -2.608147 4.543446 -1.0530603 -0.04175805 -3.3463254 -0.9189501 1.0859334 -1.2426789 0.5797454 -0.6340904 -0.5161225 -2.8362355 -0.9929708 0.3198204 -1.9256551 -2.7208505 -0.5717541 3.907859 0.72213936 -0.31022686 -2.8074505 0.34083438 1.1605884 -1.3002412 -2.25997 -0.8299608 -1.1896966 4.627781 -3.6109338 2.239983 0.98255575 0.7560612 2.3013842 0.12511629 -0.28743133 -3.6616154 0.033575367 4.3176756 -4.1059837 3.4252918 2.0578458 -0.9334737 0.1665316 2.624548 0.49482748 -3.6663556 2.4029624 3.650868 1.3521019 -0.24456176 -2.2905846 -0.4121769 2.2732928 -0.49528885 0.009883661 0.45606047 1.7935905 5.033737 -0.90219945 -1.4054743 2.5404809 -3.7751632 1.747544 4.6593833 -1.9128325 -4.0583396 0.32316387 -0.7048901 0.41471535 3.0774546 0.09559733 0.70791113 -4.0486817 -1.9780877 -1.0030029 -2.7281692 -0.70464295 0.3929807 -0.77905566 5.9833345 1.994081 -2.2160034 -2.5291018 -0.7240021 -0.9119421 3.1501222 -0.5821649 1.6608001 -1.9162955 1.6517075 0.8463806 -2.4727879 0.0990096 1.9791111 0.8509521 -3.129694 -1.3187262 1.930233 0.27254766 -1.7014135 -1.5868874 -0.24729222 -0.29842472 2.7383084 -1.2786286 -0.10444087 -1.282816 -2.7034018 0.053562284 1.6031116 0.25306264 -0.0946992 0.88034934 1.1641304 -4.47543 1.2772377 1.472395 2.4074512 0.38216913 0.1551849 -0.8805358 2.295635 2.0843234 0.15511525 2.7489045 -0.46447355 -0.15978605 1.5484548 1.8416975 -0.42233053 0.6495466 -0.6834929 -2.1476874 1.6622058 -5.029436 -1.6636201 -0.6835492 -3.2152214 -1.5760604 0.57983875 -1.9808311 0.28177887 -0.09737612 1.0482285 3.3957057 2.1335728 1.031218 -1.6577537 0.6098039 -0.9397446 0.18572494 0.22162455 -1.200096 -1.2278274 -2.7070234 -1.8571597 1.0913918 -1.3512242 -1.6034846 0.71747494 -0.38984755 -1.5925008 0.17636846 0.689863 3.2368097 0.78305113 0.03361906 -0.6943501 1.4745603 1.813959 -3.8345704 0.15470272 -1.6460005 -2.1468103 -0.22645684 -2.7018898 0.14856777 -2.7122455 -2.0710268 -0.5272651 0.9004328 0.7302661 2.537027 0.36314905 -0.8939288 0.50881195 2.2587328 4.974651 -1.8749696 1.6398385 0.98745507 -0.06933147 0.11428864 -2.520643 -4.9532647 -1.2102718 2.8993492 0.8501412 -3.2755353 0.7941944 -0.5226361 2.356231 -0.19810042 -0.16450848 -1.0935731 3.788686 -0.38249978 1.0510881 -2.9870622 1.5029205 -0.40383244 -0.8213321 2.352305	(1S,2R)-tranylcypromine is a 2-phenylcyclopropan-1-amine that is the (1S,2R)-enantiomer of tranylcypromine. It is a conjugate base of a (1S,2R)-tranylcypromine(1+). It is an enantiomer of a (1R,2S)-tranylcypromine.
24778939	7.492567 12.755625 5.155102 -12.896252 5.1396794 -11.19763 -7.413174 9.646208 -11.186285 10.050415 18.213322 -14.015985 6.2328033 0.5561196 -0.38050675 -9.774854 1.1351252 12.59124 -23.896072 1.2729553 -7.765363 -7.931623 -0.12549421 -21.454924 -10.448851 13.772697 0.057884876 22.44909 -12.296891 -14.611751 0.38932246 -11.246361 -5.2222652 10.617479 20.22201 13.608261 -6.446689 28.339916 -2.631877 12.253405 -3.6545968 -16.458801 -4.688592 -7.760727 -21.908613 3.613211 0.17923373 4.189117 -2.695354 8.122097 18.243275 6.060574 15.234015 8.867446 11.677088 -15.942187 0.74519753 -2.2721372 -2.26063 -9.524484 -1.1637753 -21.231972 2.5537817 25.339417 9.272784 3.7014954 1.9729815 -4.327476 12.025114 -9.638397 1.6445336 -0.8471159 -12.051154 11.060031 -2.9131818 5.079733 -9.333107 14.231386 5.977128 6.650305 -11.59405 -1.2624642 1.0503147 14.908062 2.7025268 -0.6309238 7.4882126 6.9092383 25.781923 -13.566826 2.4263492 10.340496 15.9117155 -4.5965767 -4.004125 -0.5411334 7.5154743 -0.54251474 11.994026 12.7806425 11.480119 8.35406 -9.30049 -1.7275884 -21.341402 9.064595 2.8783205 -3.5821254 10.047247 21.10256 -12.2511635 6.082464 -21.916935 -4.890384 4.546836 6.90582 -8.255815 8.968729 12.9275875 17.563726 27.453064 3.4969075 -8.901099 0.4596149 11.898191 -40.45779 20.869116 28.003418 -0.4185898 20.099941 22.765577 -15.421141 -10.217939 9.050354 16.813736 -3.5103536 9.594533 4.8285246 28.584015 4.966076 -12.151422 2.568205 1.2852771 8.993773 24.220705 -32.200726 -6.283253 24.596788 -19.502184 1.0947583 5.573983 -0.13207333 -20.919786 4.433032 -9.297845 8.796692 8.358667 22.847857 33.319233 -4.63884 -22.1735 9.957257 -11.889588 -14.834746 18.704277 -0.50147235 10.391822 21.804993 -11.489594 15.822573 12.124319 20.734524 -1.394547 5.049534 -4.0585475 -0.5632997 32.083164 9.195839 -19.918598 -21.924126 2.421774 5.115571 -10.57512 -2.7707772 15.030188 8.446334 -7.5295606 2.169457 8.733313 15.530693 7.078076 29.37325 -2.272781 -3.6678443 1.0317782 3.4649084 6.0147696 12.908075 8.696765 4.933449 -13.182657 -1.2303637 6.9910426 5.2434196 7.725706 -10.236065 1.7035708 -2.5447454 4.1630497 2.889777 -10.747229 -0.6586344 9.348486 -18.496172 -0.47549778 -2.0831244 -7.5367665 -3.4580362 21.376846 -6.681375 -7.6853285 15.389541 -12.663318 8.556833 -35.86216 3.2063532 -13.256933 -0.80296975 -9.286123 11.937443 7.43702 7.2554474 -8.477258 -12.939985 5.5889707 1.6082251 25.148916 -3.413814 -13.233858 -3.6552563 -2.6732845 -2.757553 7.065654 -7.501583 6.1657906 6.9560804 1.4513958 -1.9192264 -6.25346 18.719843 11.893507 1.9547683 -0.039875805 2.1058946 5.0693827 -6.0201526 14.272128 -14.085727 -13.990677 -10.253203 7.755684 -11.621528 -3.0691388 -10.939769 15.3152685 0.69287515 4.2236643 -11.196953 15.848042 -7.377874 -11.223257 -5.175217 5.8967524 4.118583 4.3391433 26.19794 -5.902133 -9.005533 15.0634985 -9.162994 -8.424144 0.31173387 -9.823897 -1.9490951 17.201395 10.372795 5.9874077 -8.148944 12.350243 10.840212 17.17513 6.655308 12.774745 -3.993701 11.97267 -11.960181 4.640213 4.7183485 6.7508807 10.3395195	1-oleoyl-2-linoleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:3 in which the two acyl substituents at positions 1 and 2 are specified as oleoyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 36:3 and a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine betaine. It derives from an oleic acid.
115260	-1.2179317 3.3207142 -0.2933367 -6.3726087 0.72445625 -7.523209 -0.3906836 3.7475526 -3.4809155 1.5808381 2.7807846 -6.3250947 1.2351938 -3.230208 -1.0690026 -3.965671 0.13172475 -1.2940787 -8.116698 4.976829 -6.204582 -6.5477586 -3.8368247 -7.8964953 -2.2339737 4.255375 4.1373487 3.3817677 -4.5093822 -8.180774 -1.525121 -3.1879091 1.5586665 7.9249225 2.9367962 5.128021 -2.6485274 6.5926137 1.8866569 8.926239 -2.650313 -0.5434376 -0.53442955 1.2007518 -9.080083 0.5578193 0.34291017 1.910257 -3.1936264 5.227418 4.8657937 1.8115847 1.4276631 5.1409683 5.32924 -0.6778153 3.5171416 1.4664816 -0.12672591 -3.0868862 -1.0131532 -4.8978043 6.278431 6.256039 -5.5038714 3.0828135 3.164936 2.3937547 -0.5942615 1.4137856 2.4609113 4.996507 -6.509829 0.6769348 -3.7330933 -1.1514223 -4.37608 -1.8506112 0.040833995 4.013596 -7.5405293 -4.0202956 -2.492802 5.459351 4.1319222 -3.6531088 -1.861943 4.5172725 3.3908327 0.1529463 -1.1865039 2.3816707 0.2173576 5.840849 -0.43944633 0.43094885 0.97111905 -2.6962225 -2.6662738 1.4656005 2.5085807 3.0819874 -3.4298012 -3.053453 -1.070831 -1.9990132 -2.7314951 0.4389468 -1.3541081 5.4968286 -4.562883 -2.8933883 -5.764326 0.56810296 -0.8019669 -2.4920135 1.6830456 4.091984 1.9596632 5.2875633 2.0646002 0.4834818 -3.9159777 -1.9592237 2.896993 -5.220867 8.653661 7.124378 -2.0838308 2.4610288 7.8785787 1.3767879 -4.3755465 6.0518894 5.2333975 -1.9341016 -2.458575 0.055176884 12.359039 0.75042313 -0.8903033 -1.5923862 2.3151753 6.809481 8.968145 -8.789287 -2.5103874 5.55247 -5.671397 1.3519784 1.9275963 -1.0020431 -4.5019393 2.5877268 -0.73539937 0.05432749 6.189287 4.789595 6.8779716 -3.208702 -10.365729 0.9593595 -3.1188686 -5.233066 1.9122065 -6.735432 9.556447 4.905708 -4.9785485 0.8397192 -1.9940695 3.2535577 2.0097246 1.3710194 -0.27136797 -2.2776022 11.921856 7.4896193 -7.9881167 -9.750138 5.818183 -2.725178 -5.09214 3.4567986 6.195202 4.577298 -3.9361258 -0.8818354 3.6328027 4.893357 7.1563683 6.1075926 2.0597115 -4.908772 -3.1810424 1.4665864 2.5086951 2.962537 3.0000765 -3.1033247 -6.1445184 -2.8740563 2.041647 4.868333 -2.3791418 -2.8153784 4.1549478 2.5011492 4.3977494 3.2525015 0.5930769 1.7074587 0.85173416 -1.7302691 4.6364527 2.7445388 -7.829587 -1.0179044 4.52821 0.47437942 -0.8846386 5.1683207 -4.6696157 4.485929 -9.597348 1.1380949 -2.3778865 3.3333764 -6.133436 3.9222581 0.42979744 2.716616 -7.6287923 -4.255255 1.819072 2.6763415 4.2972383 -0.36783963 -1.3445216 -0.036927693 3.5120084 0.81793576 -0.0791695 -1.1561595 1.5001253 -4.6008043 0.9756938 -2.2902517 -4.546871 2.3031204 7.6266103 2.3831291 -1.5773807 2.8741267 -2.9785423 -0.30136874 8.3252125 -4.576348 0.72131777 -1.4046237 2.1054769 -6.768833 -2.4680758 -1.4000503 1.704299 1.0455067 5.5094724 2.5052018 7.282709 -3.8125339 -2.4672036 0.55357325 5.503539 5.828606 6.436586 -0.86005634 -1.9904085 -0.35450733 -2.2937965 -2.477683 -5.6964607 0.057711188 0.63836825 1.5474726 6.2939916 -0.26306784 1.0052676 1.3573548 4.845916 -1.1750066 11.784531 -2.3541305 5.1430874 -2.7531517 -1.600965 -6.394051 1.6446756 1.0293806 6.480603 2.4158547	S-methylglutathione is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a methyl group. It is a S-substituted glutathione and a methyl sulfide. It is a tautomer of a S-methylglutathione zwitterion.
440773	-1.5429559 6.257565 4.0664196 -1.5080806 -1.7051702 -13.011511 0.026638996 -0.4458505 8.99499 3.329248 0.3765942 -3.6150968 -5.6107783 6.9257984 2.8994138 -1.4694122 6.231145 -4.295169 -17.73964 7.5146103 -3.208649 -12.240117 -7.722325 -3.1015086 -6.6035714 2.0835223 1.4058785 5.9507594 0.43934682 -4.386034 1.7063787 -2.550219 3.118367 6.7603555 12.040264 0.41936108 -4.142206 6.6390452 -0.48150575 -0.9894916 -7.4010243 2.873125 1.348815 -0.8634838 -2.2371688 -0.3249299 -0.5505681 5.375246 -1.2872007 12.59357 4.753171 -3.1381636 6.553669 0.89587873 7.483656 2.1945944 -4.766044 6.0904717 -2.7238483 -1.8527194 3.4978926 -5.436613 -0.38787568 5.958468 -2.9350688 -1.6085639 2.6310477 4.5412025 -0.42902136 -5.8783197 -0.904637 3.9394867 -6.1152573 2.4799042 1.6097281 -4.354087 -8.783692 9.163851 -0.6932245 1.888522 -3.6078818 -4.584338 -2.3597803 0.60436535 2.1114562 -1.0486151 7.574243 1.8324382 6.8791375 -2.944223 1.0568522 0.0067463517 -0.30666363 1.0058061 -1.2270145 -1.656856 6.0855913 4.2049055 -1.8506577 -2.5205956 6.549034 -1.0592086 -10.23208 -0.17910236 7.36613 3.1544533 0.9933632 1.5919062 0.9696403 4.0329337 -4.958353 3.715151 4.2109346 -3.2827973 12.569829 -6.7890167 -3.2792466 0.4878872 7.1861696 6.525716 6.612741 1.6060393 -10.846154 -3.019601 5.18788 -13.427014 9.980244 6.120804 -6.8722405 6.487114 -0.18035507 4.0150495 -8.95569 10.395281 17.187145 4.5347595 5.9527845 -0.9925163 12.426853 10.524968 -5.7884474 0.84480846 2.4213104 2.9143322 15.089629 -6.531865 -7.1915336 11.173653 -9.026421 1.2480006 6.279063 3.1085827 -10.116442 2.5809317 -0.24296993 4.6001024 13.404909 7.207286 12.7818165 -3.9251041 -10.461465 0.7066698 -6.24371 -2.0661726 2.4663026 -1.6519245 21.192142 4.1383977 -8.5736 -0.55963504 5.255683 8.0089655 6.209215 -3.6643538 -3.7458546 -0.799021 9.642731 7.945672 -1.161055 0.8296363 -8.0383005 0.1522399 -8.682618 0.62352854 1.222964 -2.601199 2.3455524 -3.8568962 2.9377892 -1.5512125 5.159085 4.6589694 1.5932907 4.4415374 1.149489 5.7578006 4.1553454 -0.7531114 1.2357929 1.838213 0.20156135 -1.7085589 3.9091504 10.198921 3.9974494 -0.8234892 0.12986764 -0.83497727 1.3652128 6.2054825 2.177741 -0.7389482 -5.3623705 -5.2037363 -3.1664171 4.1452594 -2.2974017 2.0464568 5.3104763 -3.6732373 -1.2872764 -3.655582 -1.0972738 8.26721 -3.1533804 -7.5549717 -6.5301785 2.1143768 3.1897004 1.5422575 1.2126057 1.5756698 3.3959048 2.5066774 -3.5280118 -1.6318212 7.258036 0.26944047 -9.937651 -5.010858 -2.8317835 -2.139979 -3.689385 -0.6696968 6.4162307 0.61612433 -0.0561527 -3.3093352 -1.5881956 -1.9172387 3.3706188 2.5985746 -6.005601 4.0123825 4.97237 5.127303 0.67801094 -9.631733 -4.5695167 3.0853813 -6.6836 -4.568642 1.6093106 0.5598498 1.1762978 -4.4898634 5.3397393 2.2669408 4.608795 -2.2608001 2.6119103 0.7326003 -1.2315785 2.4350297 11.053843 11.479888 0.33091372 -2.486329 3.6767485 4.6993523 -1.079402 -3.0734873 -0.5977065 1.1334735 6.74429 -7.3903446 -6.0495386 -2.4170353 9.691255 4.6784015 2.5012858 -5.12679 14.912028 -0.19698761 1.9264207 -12.035877 0.8528949 -3.0585544 6.9149103 4.593001	3-ketosucrose is a glycosyl glycoside which is an intermediate in the breakdown of sucrose. The structure is that of sucrose in which the glucosyl 3-hydroxy group has been reduced to a keto group. It is a glycosyl glycoside and a keto-disaccharide.
5494421	-2.4254982 7.614322 -1.9425676 -3.8874037 3.6238687 -8.493793 -12.622143 3.7659523 -4.7129307 3.291586 5.998601 -8.09269 1.448916 8.538607 1.3361228 -2.2568994 1.425228 2.0313945 -12.79516 5.0816913 -6.6445374 -0.36162907 -3.2146041 -8.35499 -1.095387 0.24275288 -1.1703051 6.8024626 -1.5759823 -6.5044727 1.3760437 -1.2592546 2.679069 3.1231732 1.3322043 2.158669 6.225632 2.9593825 0.028869241 -2.8631554 -4.523605 0.5429886 2.3270566 -4.1936736 -5.764728 -3.6885898 7.172688 -3.513145 -1.8236423 1.7393011 8.430597 2.9951596 3.7978125 3.641579 -4.0335565 -1.5400366 -0.6274713 -5.7860165 -4.974087 -2.1624825 -2.4741356 -1.8837613 1.3220834 3.5508537 -0.81885505 2.357366 0.10677918 -2.785751 -1.5997765 5.279496 -1.5260959 4.270898 -1.41293 0.95115364 -5.75093 1.9196992 -2.8473365 4.5636973 7.74115 7.273289 3.3088908 -2.96289 2.8297226 2.3613284 -2.6090648 -3.5997162 5.8715634 -0.29147586 9.779331 -2.2813854 -3.995045 -11.660571 -0.5765784 -0.8366342 1.6772717 2.2902625 0.122360796 -0.091952704 -8.883313 1.7412723 0.28874815 -1.1544324 -4.8423753 -3.9762123 2.8537667 1.942559 0.96119964 -0.63053894 -0.19811991 4.8374496 -3.136833 -5.9993696 -4.580367 -5.4379816 7.3158965 -4.657596 4.400801 4.603199 2.6304944 6.070662 2.8191133 -4.1656427 -7.7252064 0.50496584 8.103248 -4.7156444 7.6822224 8.586258 1.9155377 1.6033428 6.0934467 1.2130463 -9.0708 2.5762362 8.897331 2.0096498 -3.471939 -6.5548587 3.6177354 2.686551 -0.10571928 0.9896521 5.521166 4.4494405 10.406874 -10.173182 -2.7855787 4.0417304 -9.863045 2.2592444 8.83604 -6.48769 -11.001916 2.5577013 -1.3349166 -0.586447 4.031325 3.1295085 1.1865536 -6.3022084 1.0813297 -1.6494637 -4.1202245 -3.4721062 3.649462 -5.317258 14.279857 1.7677937 -0.5723915 -2.554062 -2.8021157 -2.6097054 10.288938 -4.5243735 5.309641 -5.438982 6.344694 -3.728676 -7.593046 -1.9913259 8.208466 -0.13024302 -3.2073243 -2.5093076 8.724563 1.053816 -7.7770143 1.8130502 -0.38262337 0.35843456 13.557744 -2.32589 -4.0186005 -5.5835257 -3.659227 -3.1474962 0.41162387 -0.018169135 0.507056 -1.7648557 5.0497103 -7.850773 2.1198092 0.29834953 2.4425561 2.217701 -0.6566458 -2.8559575 9.591444 2.5895343 0.5797249 8.90279 4.119434 6.055267 5.64361 5.6942005 -3.9587839 6.478107 -0.79886234 -3.360034 4.8955226 -12.750497 -7.969106 -4.555779 -8.31113 2.2837007 5.297003 -3.522692 1.5956471 -0.9968814 0.30360815 11.762564 0.7416023 -2.2170863 -1.0544417 1.3607625 -2.5414317 2.8999524 1.0395029 -0.57555556 2.3230643 -6.8837433 -3.451205 1.017962 1.5168021 -2.1285512 3.732335 -0.23353042 -7.666623 2.4374244 3.2464547 8.162668 8.810244 0.27331766 -6.313322 0.3642233 4.2261157 -7.0605907 0.47096825 -7.0050836 -3.282016 -1.170652 -4.3102365 3.4176738 -6.3245153 -2.701718 -0.8858682 1.6648391 2.410906 1.9978228 3.6896458 -0.88697416 -0.30622953 8.822528 16.543095 -5.6299663 3.3665116 6.367988 -1.9442462 0.4089474 -6.84542 -8.403018 -6.6123686 8.034897 4.5252743 -2.0981948 2.1325831 -3.1097217 3.606056 -1.1162179 4.8778696 3.704262 8.924812 -5.346629 1.220088 -7.090098 0.4317081 3.7619693 2.6202822 4.6617785	4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile is a triazole that is benzonitrile substituted by a (1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. It has a role as an epitope. It is a member of triazoles, an organofluorine compound and a secondary alcohol. It derives from a benzonitrile.
72715803	-1.7708609 3.9687147 2.017057 -0.90190154 -0.87958753 -13.116594 0.3576929 -1.1682029 8.304285 4.09342 0.73625505 -2.6495678 -6.755771 6.448716 4.084091 -0.11846776 5.1813407 -6.4888945 -18.114283 9.1260805 -4.772976 -12.556758 -8.0651865 -3.1256301 -7.1096873 0.7560644 1.456842 7.017427 1.2990972 -4.719026 2.7420442 -1.8378147 1.7144512 7.382384 13.061023 0.61318946 -4.284496 7.639982 0.43696854 -1.0346789 -7.8770804 4.9963455 -0.20205107 0.3400998 -1.1435701 -1.8023293 0.13429461 3.622076 0.3284673 15.055895 5.3375134 -4.4391556 7.7156463 0.8806335 10.849404 0.7366651 -2.669616 7.875705 -3.5715456 -1.664692 3.3015652 -4.709041 0.8731605 6.447739 -4.7731137 -1.5179857 3.8206189 3.6237595 0.9220114 -6.0311456 -0.49055016 3.6317036 -10.029597 3.5003154 0.5019705 -5.3242173 -13.928952 8.976838 0.44434896 3.4827662 -9.582623 -5.322768 -3.6012352 3.0460503 5.0986586 -3.901181 5.699225 -0.0807212 7.444042 -2.6216366 -1.7818947 1.1046356 0.7095319 3.279353 -2.2578242 -1.7855827 6.154902 1.5680087 1.4206032 -4.5052357 7.296793 -1.8772864 -9.652621 -1.3209151 7.285189 4.1315994 -2.871844 -2.4029708 -0.2889037 5.8875217 -6.644408 2.7465048 2.1143615 -0.8273118 11.376562 -7.543679 -2.230314 4.7442617 7.822645 4.5290437 6.044108 2.5165095 -7.393197 -2.8277297 6.2636533 -15.630578 13.058013 5.203269 -10.117462 6.6248746 0.28017345 3.7328916 -12.580138 13.933994 15.122608 3.206274 3.9786606 -1.158922 11.923162 11.9060955 -6.053011 -0.84658146 0.3206057 3.098207 15.091486 -6.206504 -6.1398416 13.340885 -9.944001 1.6984446 5.0987015 3.9247546 -8.037679 3.207228 -0.04600568 3.3849797 13.595591 7.728902 14.858765 -4.570389 -15.531015 0.18100148 -7.428709 -0.39527524 3.1216614 -2.3716836 19.782831 8.03347 -10.658418 -0.34890836 6.856777 9.345566 5.4071436 -0.17153127 -2.7203777 -0.7451123 10.984565 11.231066 -2.4852033 -1.6119132 -6.4937916 1.8443396 -7.4975214 1.0026859 1.3491057 -2.96776 0.27887535 -5.2776875 2.6363335 0.16257754 4.9153843 4.3275814 2.72595 3.1218047 1.6110054 5.119798 1.9833275 0.08493949 2.3386006 3.05857 0.7300946 -0.69039166 4.782185 10.995071 4.12837 -0.004963738 -0.8735742 0.48499125 -0.4587932 5.947722 1.8055676 -2.3405406 -6.1719294 -3.3800561 -3.6140358 6.866501 -0.7414849 -0.15354505 2.1252658 -3.5822732 -0.959504 -0.34680817 -1.0622642 7.0426326 -3.502172 -6.4830008 -7.316295 3.1322734 2.8149319 3.2117152 0.7960104 1.8235809 1.626673 0.27980202 -1.3946077 1.8707612 7.3443775 -0.8591175 -10.251029 -5.895523 -2.4845445 0.16452004 -0.5173536 -1.2965288 5.466525 1.556797 1.789762 -3.9815469 -2.018673 -3.1849198 3.340483 2.3614743 -4.099228 3.8200283 4.092582 5.975349 1.0255154 -10.188823 -3.8068094 2.94866 -6.248342 -3.9534628 -0.16364017 -1.0552331 1.2429123 -2.9571476 4.380317 3.6683826 8.259387 -1.3908321 1.0017768 -0.8777674 1.7057703 0.042364627 11.128332 7.7718687 -1.1671772 -5.010524 4.665733 4.696279 -1.630188 -1.9258065 2.0822818 2.0904102 5.971189 -8.079736 -4.4153867 -2.8345613 9.1377945 1.5667313 3.812758 -6.0589643 14.273837 -2.5641477 1.8782337 -12.905712 -2.5131297 -2.5608644 5.1952925 4.396263	Beta-D-Tyvp-(1->3)-beta-D-GalpNAc-OMe is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is a methyl glycoside and an amino disaccharide.
124322	-2.1715891 4.9816475 -2.5943637 -0.32691988 1.1992315 -3.6017978 -3.8789287 3.7074018 1.4148405 0.30921087 1.7753549 -4.6494412 1.0910873 7.3120527 2.217618 -0.7708245 0.64374244 2.3366663 -7.375253 3.2874146 -4.63207 0.020119369 -2.6634076 -2.0519872 -2.597316 -1.2025765 -1.3703625 2.9618402 -1.4033166 -3.0702815 0.032862462 -0.0053263195 3.002073 2.19763 2.5568063 2.2040396 3.0158675 0.78729814 1.6125084 -1.3188782 1.1366816 0.58839965 -1.0509102 -1.8687748 -2.8367703 -0.6610483 4.404129 -1.2106164 0.64241207 0.016694773 3.479962 -1.0377983 1.6143306 2.957215 -0.6340803 -2.7677565 -0.61298364 -4.272549 -3.8768091 -1.7626407 -1.9293125 0.13313663 1.6335167 1.0437349 -3.1569114 0.6192823 -2.1690464 2.169984 -0.32536265 1.3262718 -0.20528452 1.1545734 -2.3451223 -2.443085 -2.2704089 0.7157604 -3.4461355 3.195439 3.7494483 5.2121286 0.90421826 -1.7810736 3.199159 3.0676162 -3.0722647 0.81174195 3.1810572 0.09860748 2.632338 -3.7687666 -3.0526152 -3.0616047 0.6594171 -0.4697799 -1.0333228 1.9777545 -0.7444583 -0.59530973 -2.638336 -0.63919693 -2.8646686 -1.469783 -3.8709726 -0.85542643 4.1898932 -1.6659635 3.5925531 -1.341146 -1.6003636 3.6936285 -0.6699885 -2.9726787 -1.8361816 -2.4849784 4.820458 -2.1945875 3.3512878 0.68763864 3.8044443 3.9121187 2.4760885 -1.577108 -6.876955 -1.1073141 4.409281 -1.7815938 7.1056437 1.7605176 2.1556392 3.3846035 3.9754338 0.2745138 -5.924111 2.0828865 8.080474 1.2927012 1.0291855 -3.4831517 3.898335 7.373009 0.41403514 -1.0892029 1.7885045 4.93298 5.6139617 -1.7957971 -1.4445301 3.6434927 -5.0469675 0.6636086 4.7428803 0.83991015 -9.888953 -0.49351388 -0.9702488 -2.2014298 4.6865354 0.7838739 1.456975 -5.359933 0.47493684 0.88168144 -6.336995 -1.5808736 2.0489058 -7.1266465 6.7560396 1.4716876 -0.38305378 -0.8983135 -2.0099025 -3.7154803 5.3364177 -3.0081887 3.2781837 -1.9271663 -0.10363692 -1.2309461 0.9321428 1.979159 3.7002795 -2.024457 0.23343061 -1.9937711 5.394478 -3.650478 -3.4460256 2.8043187 -0.91419107 -2.4439507 9.387941 0.3585598 -0.8038296 -2.018285 -2.8074179 -0.25298262 -0.3578253 -3.4311037 -1.3771067 -2.1567917 3.9470625 -5.457642 2.6315906 1.7272781 -0.16463038 4.4703956 1.7517943 -3.0877805 5.593829 3.1499922 1.1167474 5.73775 3.491132 5.214993 4.5855947 2.7556355 0.43720895 3.738234 -2.8939335 -0.7317068 1.3743528 -10.116867 -3.2092433 -2.5862496 -4.672521 -1.0929912 2.7943375 -4.7383003 2.4377968 -4.6337805 -1.7400982 4.3676195 1.0707895 -0.89606905 -0.74515414 -0.3811206 -0.010189652 0.89767015 2.7732441 0.22473645 2.112964 -6.798236 -4.9430013 -0.36161697 1.4055057 -1.3455762 3.2433515 0.38261008 -1.765301 0.45782545 4.3896465 2.2262444 3.4287984 0.18015075 -3.2573884 1.5118567 1.5569233 -5.713574 0.112838715 -2.7703888 -1.0980136 -1.8642354 -4.793927 3.3447897 -4.8709307 0.4638557 -1.1260463 0.83937657 0.5754477 1.8339713 1.6699066 0.859297 0.65144956 4.5697217 6.7046576 -3.077233 3.8995757 0.9142415 -1.7876474 -2.498669 -1.7704016 -3.3242404 -2.85516 3.3405328 2.660346 -3.5968328 -0.33908206 -0.7928152 1.4987055 -2.3266115 1.6362996 0.110351205 3.6308663 -3.1501987 0.48500586 -1.2949454 -0.37527013 1.1639168 0.8743776 -0.07219007	1,N(2)-ethenoguanine is a nucleobase analogue obtained by addition of an etheno group across positions 1 and N2 of guanine. It is an imidazopurine and a nucleobase analogue. It derives from a guanine.
44223981	1.9553959 12.679127 -0.088725224 -3.190772 5.7363706 -17.131315 -5.935963 9.91928 6.050405 6.222678 6.2744656 -13.112795 -3.9031503 8.381293 2.2881792 -2.6739259 1.5972834 -1.4994633 -22.483852 7.999914 -10.032052 -8.922526 -13.982865 -6.3493214 -8.737855 2.5498252 -2.848596 7.875271 -1.1392322 -9.117487 3.2494843 1.5850827 3.3644633 5.4969316 13.050876 0.5238779 -1.2363288 10.557292 3.4792671 -1.9799627 -6.9788656 1.3956194 -3.809288 -2.5638506 -10.597469 -1.0119675 1.017178 2.5755289 0.1344629 7.882246 8.6820545 -2.2661922 5.2962985 5.644436 8.598792 -3.954516 -0.19837672 -2.6537936 -5.4763494 -7.56214 -1.0501558 -6.469078 7.046879 8.6312065 -5.7328386 2.1222708 1.8514754 2.5252032 1.4283849 3.6484478 -0.35133734 2.35181 -10.980694 3.5398967 -2.5718277 1.8132449 -9.994036 9.862671 2.6502233 7.002061 -5.6702185 -4.613808 1.0204551 7.2019377 0.28390667 -1.0246478 9.201387 3.5003672 10.002283 -7.5645614 -3.366685 -2.0982127 1.8129447 -0.72776854 -4.036346 -1.4650617 6.197568 -1.7985766 0.8991859 0.5316006 4.7553844 3.4035935 -9.459212 -0.36863068 2.3223794 -1.6335026 5.1906457 -1.1365881 2.782153 9.45768 -7.5238476 0.12993585 -4.9208374 -2.8100216 11.528631 -4.2216964 0.7075767 2.4907029 12.066232 8.273412 10.480983 -0.11662778 -18.709913 -0.060193546 7.2384157 -11.633495 19.054802 8.777596 -2.7733984 8.285984 7.420809 1.7520279 -9.835679 12.881212 18.887102 1.6720299 4.2257586 -1.5181553 15.207701 9.526364 0.3330862 -1.7802451 4.0363646 8.364418 16.776133 -10.573765 -6.2368574 17.321966 -15.611619 2.448165 11.816618 0.76756257 -15.460714 1.3601876 -4.572997 5.293461 15.209824 11.805143 13.784241 -5.726459 -7.495391 -0.6220595 -13.390963 -5.596557 3.6426082 -9.2749605 23.323101 6.84329 -5.362684 -1.0404619 3.7995574 2.7476614 9.573618 -5.3015666 1.7171875 -3.0157564 10.935642 2.5031173 -0.5839857 -3.0305588 -0.60282874 -0.76232487 -3.401717 -5.316861 11.878908 0.21704221 -0.8449396 -3.9759476 2.1526587 -2.2287433 13.147114 4.8023033 0.22064085 -2.660495 -4.2304807 3.9177327 -1.923344 -2.6170962 -0.6646523 -1.7774823 -2.621365 -6.351784 7.790237 8.849346 4.685469 1.4012473 1.9989228 -4.0906377 7.1666794 8.051735 2.1742017 2.857052 -0.5381921 4.2189374 -1.163625 9.096005 0.0004710257 5.266596 5.0476584 -3.1706731 -2.5311422 -11.410024 -5.022051 4.5964794 -11.2895 -7.2787833 -5.464128 -3.2610447 1.1377964 -1.2233198 -0.76013976 7.6625915 -2.9779296 -1.3251812 -1.2993449 3.1046891 11.199501 -1.2240709 -2.364821 -3.4275358 0.7633824 -4.852427 -2.907255 -0.39416617 6.635111 -1.5075396 -0.24359106 -5.9623475 -2.04611 -2.33911 6.559859 4.736536 2.179375 1.225918 0.25906935 7.0243998 -0.273167 -16.60019 -3.7302861 -1.460331 -4.264217 -5.0876174 -0.043513253 1.7234572 4.05111 -3.053152 3.3284385 2.2295318 2.5954847 -0.6993573 -1.1142172 4.1434326 6.3016763 -2.1102047 14.636688 3.4260325 1.5224285 -7.530727 0.30484918 1.5446275 0.78124917 -7.382878 -2.2458518 0.117784984 6.5131917 -9.630423 0.64955825 -5.0269895 3.8966458 -4.369794 7.5602937 -2.3886974 9.497367 -4.38497 1.4700502 -10.438022 -1.3095782 2.5309887 1.1260695 4.610964	3'-L-lysyl-AMP is an L-lysyl ester obtained by formal condensation of the carboxy group of L-lysine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-lysyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
25058197	-0.71979666 2.3979292 -1.456362 -1.1586869 -0.95022887 -1.3022604 -4.036502 0.12965417 -4.041321 3.0060055 3.6121337 -2.6517892 1.853464 2.8463304 1.7284441 -2.8799076 0.6075996 0.26218936 -6.35015 3.0429277 -2.3756278 1.2049886 -2.6242714 -3.1853638 -0.69383174 0.7124946 -2.569016 4.5748577 -1.0836344 -5.570325 -1.0923517 -2.6061828 -0.863554 2.6078048 2.815004 -0.072090074 0.9856852 3.607997 0.37093693 -1.3258394 -3.1077821 -1.169741 2.2510612 -2.7166758 -4.4327073 -2.4000044 3.849673 -1.6643823 -1.6269432 1.5795559 4.6831226 -0.93531597 2.209814 1.2759084 -0.9842385 -0.8888438 -1.0858382 -2.6013172 -3.2627714 -0.93385494 -1.8536378 -1.159042 0.4484976 5.6571746 0.36245447 3.0412924 -0.72610146 -2.0390537 -0.25121248 1.1786909 -1.3959899 3.6023152 -2.6143436 0.5144354 -1.8578763 0.6124572 -1.6501094 3.5695114 1.344871 5.1651073 0.69726163 0.43519944 1.005635 4.2018228 -2.76094 -2.2663283 3.7703168 -2.246872 5.679067 -0.755109 -0.37847263 -4.014834 -0.27592555 -1.2857862 -0.6828059 1.6768479 -0.6234634 0.058930196 -2.6090553 0.6150323 1.5164795 -0.29242268 -1.6640327 -0.9523077 -0.20122337 1.6222259 1.8248649 -2.3878815 -0.72239065 2.2987118 -1.2158382 -2.5787742 -3.872059 -2.735245 2.6625607 0.20128743 1.9900277 1.051942 0.25169507 3.0573838 0.15125585 -0.16348645 -2.431205 1.738053 3.007675 -5.4059258 2.4979467 4.25465 2.060902 0.7461134 4.8278484 -2.922762 -4.0277896 0.6068683 1.7312754 0.3894286 0.20136109 -1.9114568 1.8052813 -0.27254596 -1.791578 2.197106 2.3894677 1.205236 5.061884 -3.2299335 -1.362113 2.3849485 -3.9029868 1.272936 3.8568628 -4.6926217 -6.1643457 1.4464006 -1.2361584 0.26803234 0.072677076 2.1621864 0.71064895 -2.5888734 0.03616084 0.4161474 -1.6910517 -1.566309 1.7147509 -1.803627 5.877454 2.9330883 -1.196341 0.20089479 -0.655595 1.4674863 1.9582844 0.22902253 1.7459713 -3.3234441 3.9987826 -1.1987809 -5.8404555 -3.6516967 3.0360687 1.3142903 -1.3930645 -1.2779586 1.9560806 1.4309934 -5.232831 3.1710503 0.14130053 1.9375621 5.2950983 1.8612456 -2.3083165 -1.7492461 -0.9836285 -1.4421904 1.9256284 1.8296233 2.1269677 0.20231062 0.81484073 -3.9312358 1.8929302 1.1480626 1.554738 -1.2070997 0.040484425 -1.2363865 2.2602882 1.1469811 -1.1844513 3.733949 2.088562 -0.9995042 2.9295979 1.6901808 -2.499792 4.3016734 1.6144239 0.7101508 1.9074812 -5.282284 -1.3747597 -1.4906406 -6.012075 0.8696713 1.2650514 -2.2618303 -0.7182195 1.4568658 2.3460214 5.632744 1.2308335 -0.4947995 0.34847128 -0.008149669 -0.8788429 0.48628384 -0.6107596 -0.30715802 0.84725225 -3.0663636 -0.28971943 -0.0627545 -2.4846208 -1.7780218 1.4374981 -0.9160388 -4.466163 0.55743754 1.0017507 3.3673005 3.9651282 1.8977671 -0.1979026 0.46489403 2.6474514 -2.935165 -0.56939054 -3.3271177 0.021774873 1.057865 -4.1855917 -1.1049255 -1.2829213 -1.4068365 -0.6997657 -0.7394691 2.563964 1.3275706 -0.62904406 -2.9130707 0.56218743 5.726118 7.0982485 -3.5377514 1.6041191 5.046712 -0.61797965 -2.9172204 -3.7261796 -5.5722537 -5.0272193 4.25294 3.8296704 -0.26120272 0.89368117 -0.42020762 2.639973 1.2245013 2.5003705 1.8566672 4.884631 -3.646779 1.991255 -3.5725913 0.33287933 1.807282 0.96362984 1.9146948	Selegiline hydrochloride is a hydrochloride and a terminal acetylenic compound. It has a role as an antiparkinson drug, a dopaminergic agent and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It contains a (-)-selegiline(1+).
86583488	6.6775584 22.143232 4.413536 -9.718061 7.3514533 -27.989092 -2.8305607 17.804108 2.7997746 13.90785 16.833319 -19.13849 -0.49554664 6.6475053 4.3186407 -9.478876 6.248704 1.2321029 -37.03578 15.07086 -23.012678 -19.703516 -18.610397 -22.741049 -17.307098 10.260095 4.4988084 20.435349 -9.979973 -16.858019 0.057937324 -1.8671124 3.38116 19.410416 21.61194 11.022648 0.77015233 25.05738 -0.5156613 8.158749 -14.210736 -2.6082754 -5.3305883 -8.385266 -23.72399 0.13945428 5.739643 2.4047055 -2.833053 13.54872 23.039154 1.8050807 13.11719 13.861842 20.779318 -7.851944 3.8594537 -1.0785555 -7.362804 -14.192433 2.7299287 -17.42376 12.7450285 22.94582 -3.2791107 0.56899595 5.825049 1.332006 6.601097 3.7332506 0.6327903 6.8077106 -23.156086 11.716982 -1.9832546 2.265634 -18.28592 11.450185 5.6278625 7.6420965 -12.27894 -10.303913 -0.8045224 13.321124 3.275853 -4.280561 13.222523 8.708934 21.748783 -12.051937 -2.907467 0.88726413 8.793809 4.343121 -5.8778577 0.061921895 14.633036 -3.4115863 7.4363856 6.384816 12.543379 11.4375305 -14.435736 -2.7618995 -4.8311486 -0.5492082 0.8277879 1.534321 7.397524 26.198254 -19.693712 -2.4379702 -15.340093 -3.2515073 14.022469 -4.2515993 -2.9029496 4.7894373 16.206312 17.93677 21.439236 1.5219048 -29.466793 -1.5924213 12.309358 -26.569494 32.36072 20.452438 -3.6053069 21.835287 18.677864 -1.3815203 -20.539038 21.816978 30.246975 -0.67894435 9.608147 1.9389799 34.49425 14.81879 -5.2683287 -4.7475324 4.737047 19.027445 33.201492 -29.526339 -9.937528 30.6643 -26.1822 5.4379163 17.305593 -0.44178042 -26.604338 5.7127247 -9.341653 7.462677 24.042538 25.062807 29.844484 -11.642912 -18.657778 1.9430379 -24.975267 -13.428383 10.470279 -11.628072 34.651627 16.122646 -18.245417 0.6893914 7.895484 15.863249 11.931151 -5.305296 -0.031643882 -7.26072 31.951807 13.123578 -9.195867 -11.548167 2.9451835 -2.816898 -9.9738455 -0.06951234 19.216305 4.737049 -3.1677408 -4.0095015 6.188178 2.7152472 17.642273 17.598335 2.8188405 -6.1593065 -5.4789634 8.1239395 3.7777476 -0.0861043 -0.42629057 -2.2248447 -12.367908 -10.605615 13.805926 18.176428 2.7098198 -0.84475756 3.7948663 -2.8024626 12.652238 14.500698 3.045912 3.848463 2.7448277 -0.07019882 2.6114876 11.929783 -10.819352 7.342345 17.331692 -3.2233834 -5.9724846 -5.8745203 -11.0943575 11.174168 -26.132635 -9.35736 -9.031765 3.0943582 -2.343174 2.4069922 -0.18952043 14.002277 -10.9041815 -6.9988236 -0.3461875 2.7167861 22.424469 -3.5160174 -5.7677627 -4.384792 5.256242 -0.9738288 0.027950346 -5.7956367 13.219451 -1.9858899 2.6758077 -10.736094 -6.741919 1.3718163 17.655403 7.6433916 3.7235246 2.5408828 -2.8179352 6.798221 7.060905 -24.031809 -7.913919 -3.587733 -2.6865754 -12.114314 -4.654648 -4.6463647 8.72905 -3.871117 9.884599 -0.893156 12.835547 -8.664987 -2.318042 3.746321 13.474188 -0.5174383 23.331469 10.010001 -6.000606 -15.789138 2.8245451 -0.4368207 -1.3468214 -7.894342 -8.403575 -0.22397198 16.794035 -8.719266 1.1790973 -6.5338116 11.930173 -2.9895728 19.4791 -4.268791 18.134136 -7.260406 2.742929 -21.681244 -0.060043342 7.2358937 9.927187 9.894502	2-carboxymyristoyl-CoA is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-carboxymyristic acid. It is a conjugate acid of a 2-carboxymyristoyl-CoA(5-).
8035	-0.9821377 0.2153832 -0.3220897 -1.9897258 -2.1828969 -1.5560925 0.060937986 1.4742644 -0.29901156 1.8634317 0.9966874 -1.2314683 0.4839193 -1.3580699 -0.12914976 -2.2577245 1.4329777 -0.79296523 -2.8418198 -0.4201223 -0.3625977 -2.6805964 -1.1885419 -2.3951435 -0.4338966 -0.0051770955 1.4819486 3.1820688 -1.1876723 -2.6943748 -0.7580729 -1.8717756 0.32906175 1.4658853 0.6332625 1.6221168 -0.39573714 2.3780546 0.921843 2.3370585 0.42186305 0.8074788 0.40372375 -1.6041428 -2.748415 0.38570404 -0.09876777 1.0899004 -0.282104 2.2256293 2.0242157 -0.23874578 1.4761086 2.5117857 1.9572887 0.14065932 0.21311983 -1.1375833 0.26118144 -0.9145585 0.13866347 -1.6940534 0.9871505 1.8585744 -2.4272015 1.0760089 1.833462 -0.53499013 1.561119 1.0981289 1.590456 2.2780294 -3.2070646 0.30029935 -1.3336778 -0.94093764 -2.2368386 0.3577625 1.0824707 0.8485722 -2.3473413 -1.1878805 -0.81568444 1.2506624 2.0407686 -0.9990017 0.17600024 0.64570576 1.7592611 -0.29654598 -0.76163185 1.7774354 0.9613211 2.2466848 -0.8286216 0.1979173 1.7223563 -0.27876288 -0.19470434 -0.85102826 0.93399286 -0.7992321 -1.7314601 -1.6356118 -1.9003357 0.37866145 -1.1629766 -1.0912962 0.7736934 1.6285119 -0.68625563 -0.22361192 -3.2552779 0.09147291 -0.2813984 -0.18070662 0.60424435 1.6549637 0.17766637 2.4049406 0.47076023 0.5704738 0.59895295 -0.41530526 0.046037078 -2.5974822 2.9009826 2.3343377 0.35105664 2.0851283 2.8618352 0.14994718 -3.4377937 2.1690722 1.9222444 0.12444262 -0.61803013 1.065151 6.016909 2.2027543 -1.605032 -0.36314166 -1.474477 2.742548 2.78685 -5.7227693 -0.7045815 1.4856324 -2.310451 0.71635884 -0.6272608 -0.4142478 -4.049616 1.2700287 0.6335205 -0.44559076 2.1411414 2.2310994 3.707928 -1.6641217 -4.6254377 0.8226968 -0.42080155 -2.9692755 0.3425027 -1.2679539 1.7619041 2.9222667 -2.9161007 1.4890039 0.900026 2.5500755 0.48219573 1.6511164 -0.87444216 -1.1182424 3.933517 3.5992827 -2.0960507 -2.7972069 1.4592756 -0.5523084 -2.7709832 1.2977651 1.2323935 0.9748125 -2.9522805 1.8307507 -0.14942712 1.2215656 1.7742324 3.2942147 1.2855796 -0.918854 -0.33294082 -0.52049595 1.970102 1.5920881 0.6061048 0.7066699 -2.4216025 -0.86088336 0.87318337 2.2893152 -0.9057456 -1.0943035 1.0164056 0.57175124 0.78257823 1.1072788 -0.19593173 0.15062708 0.563648 -1.9423677 1.5554901 0.13748974 -1.3907688 -0.8661754 2.0191283 0.7983676 -0.049059108 3.705914 -2.7513888 1.645743 -3.430241 1.7502418 -0.18889828 2.3352554 -1.7262434 1.1698343 0.881637 0.6819316 -2.5023994 -2.4349303 0.8980868 1.2730788 1.4122434 -0.8765427 -1.3663893 -1.0856748 0.5047543 1.8080535 0.11215559 -0.8836124 -0.04434868 -1.1692183 0.4253712 0.4656105 -1.5673033 0.75578165 1.9890747 0.33326724 -0.39699218 0.10853024 -0.5999886 -0.5231651 1.8126582 -0.52159697 -0.3448697 -1.3256428 0.5460543 -3.173172 -0.09193981 -0.51124334 0.27804774 1.6183629 0.30506954 0.23900157 1.5745783 -1.8430698 -1.5790062 -0.44640017 2.1796477 2.8281693 0.74512655 0.88162684 -1.3648305 -0.32829404 0.09677914 -0.3399284 -3.9317653 2.164631 -0.04677534 -0.76189244 1.4940557 -0.7063723 0.51701903 -0.3178301 2.7209969 0.7474351 3.7589412 0.5113884 1.5924375 -0.64330506 0.019563869 -3.1088328 1.4267191 0.40410855 1.7115808 1.6753943	2,5-hexanedione is a diketone that is hexane substituted by oxo groups at positions 2 and 5. It is a toxic metabolite of hexane and of 2-hexanone It has a role as a human xenobiotic metabolite and a neurotoxin. It is a diketone and a methyl ketone. It derives from a hydride of a hexane.
135494300	-2.9867222 7.89877 -4.3630533 -0.9772418 0.4968626 -7.1346436 -7.182191 3.4024181 -3.1751313 0.7603025 3.567286 -5.5363545 3.524612 10.548022 5.6461835 -2.209882 3.492666 4.301773 -10.176653 5.1771345 -4.338788 -1.9717855 0.51602143 -5.985361 -0.4702743 -1.8926312 -2.2163854 6.6493745 -2.6220138 -5.046707 -3.6764083 -0.8509414 4.86015 3.0599165 0.9015691 6.0813117 2.6556668 2.2119002 0.21970816 -0.5309263 0.08200577 1.1914855 1.5467043 -6.349328 -0.9913986 -2.8661826 9.053927 -3.627352 0.0072182566 1.6599668 7.1237946 -1.3679912 3.7743988 4.567096 -4.2133865 -2.5352104 -4.611547 -8.3252735 -6.155828 0.3040217 -3.2847292 1.7733191 -2.1058095 1.2908937 -2.921094 2.7918198 -3.2434335 2.9964461 -3.5096936 3.67667 0.84602237 3.8368952 -1.8140261 -2.1324403 -1.3561913 -2.4786584 -5.5026226 7.769425 9.044906 11.574101 4.681585 -3.750472 3.6307712 2.7755284 -4.305997 -0.11890751 4.176697 -4.0275884 7.0428557 -4.26537 -2.4614906 -6.2648215 -0.8242171 -0.48833603 0.8485859 3.107858 -1.229269 -0.90609366 -8.331774 -0.588605 -4.49797 -6.242477 -7.7079206 -3.5324225 7.6144104 -0.35579383 3.0018911 -5.3637857 0.030241445 1.8623526 -0.8618852 -6.593817 -5.2937694 -3.2124038 8.7656975 -4.4474487 5.7679715 -0.51053846 2.1944656 8.325157 2.6127439 -2.3437808 -9.150012 -1.5562849 10.651563 -7.340028 6.5409946 5.062313 1.7924724 2.9066513 7.9300513 -1.784616 -10.204781 0.016410083 11.419778 5.002456 -1.9361751 -8.136912 1.6213704 10.410517 -4.136374 -1.0929921 -0.52328324 6.6530395 11.3102045 -5.0760145 -2.17081 1.0541651 -7.6364455 2.9467547 11.476534 -3.8685112 -19.89384 1.2533342 -2.434104 -2.315307 6.472052 -0.78618824 -0.9294523 -11.306433 1.3008535 2.0445597 -5.910295 -3.0406682 6.7859144 -6.1055565 10.499829 3.3918529 -1.7580202 -4.548088 -3.9497278 -3.780936 8.061249 -3.7233584 5.534208 -4.2528973 3.057284 -0.6488066 -3.231505 3.2419786 9.635873 -2.6042724 -5.5006022 -4.116782 6.0407386 -3.941897 -10.473719 7.0662894 -2.3661048 -1.3266757 11.040653 -0.81069624 -0.9529142 -2.9663227 -8.233474 -1.543638 6.165727 -3.1133335 -1.9672073 -2.3328743 3.7345128 -13.911959 3.4989538 1.9882317 0.03721164 3.8544326 1.3238926 -4.8330016 8.244309 3.5222101 -0.2552939 13.946135 3.9857326 2.6438744 9.798971 0.90296227 -1.9473097 4.7098503 -2.6053448 -3.3200738 3.390686 -13.097315 -5.195877 -4.5647907 -10.354483 -0.6902572 9.090284 -7.0849857 4.243934 -7.42172 1.9638346 9.771444 5.667015 -3.2269182 -2.1173782 -0.8962465 -2.105967 0.8381267 3.9269059 -1.3646134 1.8467855 -10.110997 -7.395749 0.5181614 -0.93127364 -5.8087087 5.2038484 1.337885 -3.6247187 3.6339474 4.502465 7.177904 4.33046 -0.8730817 -4.9569454 -0.14414135 5.173557 -7.296577 2.1015418 -8.500007 -0.8021175 -4.7429013 -10.120808 4.9689345 -10.34799 -0.5825592 -1.5237808 1.1075864 0.6568753 4.656964 2.8135808 -0.43294704 0.5749113 12.5894575 11.124354 -5.591819 6.7719226 7.027408 -0.43921036 -4.7271338 -7.948995 -10.247114 -6.3060203 8.56875 4.5806527 -6.222677 3.2545528 0.49225724 6.94786 -1.9324857 0.6779194 2.4469233 8.465445 -3.8494873 3.2762575 -3.1437838 3.3235536 0.68451923 1.8356184 4.2896643	Deoxyviolacein is a member of the class of oxindoles resulting from formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 1H-indol-3-yl group, where the newly-formed double bond has E configuration. It has a role as a bacterial metabolite, an antibacterial agent and an antifungal agent. It is an olefinic compound, a member of oxindoles and a member of pyrroles. It derives from a proviolacein.
2554	-0.27895102 6.225454 -3.8518589 -1.7673845 1.3810844 -7.431009 -9.151278 2.361073 -5.43008 5.2111073 3.6790917 -5.1659756 0.27790496 4.9691896 4.131376 -2.9286406 2.6352954 0.9093148 -7.114423 3.354471 -3.7229252 -1.2225444 -0.5638443 -3.6334238 1.758941 -0.25133488 -1.2766682 6.133541 -1.3968456 -6.2483435 -2.0967324 -1.8854958 1.7437147 1.8432217 -1.0254941 2.225708 1.5340232 2.3542833 -0.50768536 0.108320534 -2.6904309 3.1494439 4.91689 -3.8681312 -2.5211606 -2.429535 5.4120507 -3.1190908 -1.6399018 0.7723118 5.4600816 -0.78250825 3.9775069 1.0830239 -3.5978281 -0.8711058 -2.860079 -5.207528 -4.715871 -1.2070457 2.956015 0.24591723 -1.485223 -0.42267826 -1.667377 2.3992543 -1.2520066 1.2221624 -2.8399925 2.6690068 0.13894126 2.6802201 -2.0446327 0.10008611 -0.82391894 -3.127284 -1.4051508 3.9232666 5.0511537 6.735356 3.8920026 -3.0403829 0.1816355 1.6702797 -1.1418663 -2.4510808 1.8565222 -2.7595532 5.232085 -1.4042077 -0.5248729 -4.67664 -0.3913597 0.57927597 0.80882984 2.0280478 -2.4247742 -0.5679441 -7.469069 -0.7336683 -4.0711017 -3.505888 -3.3860066 -0.87327504 3.7542305 0.49059677 1.3866146 -4.8959475 0.41315356 1.6842273 -1.2212032 -3.7375493 -4.2359624 -1.6185566 6.383456 -2.546321 4.7207785 1.8081312 -0.5085356 4.307715 0.77970076 -2.1589563 -3.651394 0.29105175 6.4671364 -6.1897926 3.6573465 4.697571 1.2647794 1.628345 5.7735667 -0.19468224 -5.8916917 1.5935879 4.196624 3.7145314 -2.0875816 -3.7191877 -0.9713126 3.90218 -2.0063052 0.37309593 1.2631994 2.2448392 9.2809105 -3.5102038 -1.9993387 1.0186301 -4.420786 1.7502648 9.0917425 -7.3546658 -8.296331 0.6749846 -2.8426812 -1.0481267 2.2530894 -0.34060806 0.8455144 -5.391845 -0.7539065 -1.6630945 -3.7977116 -2.872451 4.444079 -2.276077 9.008791 3.0985634 -4.1873393 -3.46993 -1.2851127 -1.1808853 6.384546 0.49498394 5.1947446 -4.34968 2.702036 0.18221965 -6.1348734 -0.067928046 7.656337 1.4449241 -4.891026 -3.6109214 3.128723 0.44554132 -8.199387 4.3422456 -2.48841 0.74713975 7.229994 -2.592672 -0.5440532 -1.4901348 -5.6592135 -1.5961705 4.4929314 1.2379981 0.009690855 0.93853974 0.97597617 -10.582197 -0.41357604 1.4348202 0.80988604 1.5433586 1.9728289 -2.737535 5.1392994 2.9913316 -1.2996721 8.156555 1.2260743 0.7907482 4.557109 0.4343524 -2.9671926 1.9863939 -1.4450083 -4.303252 3.986156 -8.945849 -5.244539 -4.1082735 -6.154358 0.67175484 5.0016403 -3.006249 2.2185788 -1.829367 3.6526864 9.033046 2.5945234 -2.0485053 -2.195989 0.50735444 -1.7032261 -0.2473374 0.88260925 -3.1188724 -0.12524469 -4.8149023 -5.0607624 1.7993034 -3.8344002 -3.5553753 3.5874138 0.7997508 -4.81523 1.5187534 2.6312418 6.9635077 3.2568164 -0.8944163 -2.5681272 1.3297235 3.9335256 -2.551375 -0.03215605 -6.9042416 -0.7225317 -2.8325567 -5.755664 2.5526667 -5.7527647 -1.5108769 -2.3729088 0.5434382 -0.14962639 3.9574428 1.135433 -1.8487093 0.51974916 7.146073 8.429187 -4.103305 3.019848 5.143844 -0.9067318 -1.6127563 -5.989778 -6.392981 -3.1177218 5.832758 2.9830742 -2.8087225 3.402169 0.1708253 2.9920902 -0.6942551 0.38475513 1.5771351 6.0487185 -2.16897 2.549875 -3.032796 3.6443658 1.1031854 0.7094583 4.8602295	Carbamazepine is a dibenzoazepine that is 5H-dibenzo[b,f]azepine carrying a carbamoyl substituent at the azepine nitrogen, used as an anticonvulsant. It has a role as an anticonvulsant, an EC 3.5.1.98 (histone deacetylase) inhibitor, a mitogen, a glutamate transporter activator, an antimanic drug, an analgesic, a non-narcotic analgesic, an environmental contaminant, a xenobiotic, a drug allergen and a sodium channel blocker. It is a dibenzoazepine and a member of ureas.
71514783	-0.16005385 2.4421375 -0.15370244 -2.2054412 -1.4994172 -6.8946457 -0.15713163 1.1713262 2.6867309 1.7584053 0.3518998 -3.5785434 -3.4076831 4.111195 0.6741704 0.23074631 2.8284974 -2.9515483 -11.149741 4.7643857 -4.4947104 -7.3498387 -3.6308103 -3.480306 -4.0610332 1.3023417 0.6107901 6.075792 -0.17434327 -3.6538498 1.0454681 -1.6673051 0.5402496 5.2229414 8.219062 1.6205503 -2.2722101 4.9899755 -1.4963104 1.1934191 -4.8792744 1.1235926 0.149997 -1.0879332 -3.249032 -0.92708063 0.4723186 1.517326 0.6560229 7.510174 3.3783379 -2.044459 4.033218 0.73070866 4.990955 0.319871 0.054357763 3.273596 -1.2610978 -1.0499473 0.5183459 -4.021803 1.7178895 6.106521 -3.0206623 -0.53716874 2.6511211 2.4611235 1.4209586 -3.7844484 0.22579357 3.8539882 -6.3582234 2.173325 -0.3995673 -2.7913733 -6.674358 5.3886085 0.97246003 3.351585 -5.8835273 -2.729151 -1.4685464 2.889685 2.7574813 -3.4214337 1.9729855 0.9723644 5.4798374 -2.4041295 -1.5332283 0.15685502 0.6420306 1.3034542 -1.363893 0.25246 1.564442 0.10781093 0.58363235 -1.9778411 3.556244 -1.2916365 -4.6178193 -1.9758439 2.5795662 2.4766016 -3.1152778 -1.0285056 -1.2141483 3.5878572 -4.110861 -0.25266656 -0.36439255 -0.47863132 4.401772 -3.8151028 -0.43422878 3.1615741 3.594757 3.3357232 3.46733 1.4185525 -4.128857 -1.2766587 1.5344528 -8.934695 7.5616617 4.570888 -6.206542 2.152471 2.1160583 0.49803045 -7.314679 5.707693 7.890031 1.1048222 1.6839066 0.9559862 8.245997 5.3862104 -3.6270573 -0.20547104 -0.570084 2.833065 7.665912 -5.027854 -4.178254 7.047588 -5.8038845 1.3327413 2.6386933 1.1847959 -6.464593 1.992274 -0.23601794 1.5124313 7.603503 5.038984 8.007132 -3.4209387 -9.220042 0.42159414 -3.7489414 -1.9715424 -0.06296165 -1.9582437 10.463569 5.357164 -4.9203806 0.25947642 2.8037086 5.4918337 1.820549 0.5765648 -1.5187439 -1.2081958 6.990892 5.7677603 -3.1356053 -2.592872 -1.0274833 -0.20238847 -5.0435753 1.6137307 2.8317993 0.2841599 -1.0259337 -2.2636752 1.1521051 1.9849524 4.3356194 4.91843 1.2894726 -0.74133337 0.38507012 2.0854888 1.9379045 1.8843628 2.1407337 1.4098277 -0.8896475 1.210942 3.0184715 6.1861916 1.7153175 -0.37045532 -0.051773768 -0.52575696 0.35420945 2.789519 1.6115959 -1.1688967 -4.03629 -2.6898046 -0.6162735 2.7685373 -0.83623636 -1.1966734 2.0267417 -1.6787806 -1.3063284 0.4644389 -1.9211645 4.355929 -4.489146 -2.2836967 -4.6316357 2.6187396 -0.40744457 1.7738813 1.8347863 0.9727968 -0.603515 -0.575178 -0.2225413 0.55981636 5.8781686 0.15843108 -4.719812 -3.15473 -2.2078454 0.34725985 -0.83005345 0.5336691 3.5658417 0.029397428 0.062422276 -1.4682826 -2.4242918 -2.5074708 4.0477147 1.0400598 -2.7530985 2.1883934 2.0736678 2.0859935 2.9817436 -4.8094287 -1.9397653 1.7368675 -2.682475 -2.2183847 -0.6337799 0.06891302 1.132265 0.12105746 3.1408598 -0.7528784 3.9627085 -1.0968444 -0.6951756 -0.6532209 1.6119552 0.02699393 6.2828646 4.5534997 -0.4869679 -2.8461845 0.21474844 0.49344856 -2.0739965 -1.1570828 1.9177495 0.821216 3.0063202 -3.655436 -3.3121252 -2.4162858 5.5483356 0.92746055 2.6754165 -3.2030897 8.224812 -3.220361 -0.66136867 -8.802591 -0.81852084 -1.248441 2.7110386 2.8228395	Ascr#9 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (4R)-4-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (4R)-4-hydroxypentanoic acid. It is a conjugate acid of an ascr#9(1-).
53480930	3.2275143 8.96778 3.1252768 -7.928029 4.5597544 -9.401202 -3.0934403 8.400341 -3.9757323 4.358155 7.6637015 -10.19286 -0.09859392 -3.1939096 -2.83313 -4.14874 -0.6324285 6.6215835 -14.675343 1.8093204 -8.130898 -5.541804 -2.1256433 -15.411793 -4.5336294 8.429674 -0.73505133 11.0012045 -7.514094 -7.3134522 1.610799 -5.453039 -1.5706378 7.6174545 10.508592 6.6213007 -6.3916273 18.446121 -2.6280055 6.551141 -4.5902047 -9.285097 -2.5041041 -5.2758417 -14.455839 -0.4958595 -2.1502955 5.1187825 -0.8381069 8.864914 9.901775 3.5419667 7.0307655 6.516117 7.359345 -9.883126 2.5503163 -2.1231658 -2.0717018 -6.5654545 -2.8609166 -12.701062 5.119901 16.45262 5.4227834 1.179861 0.50615233 -1.9297988 5.6837025 -0.18493441 -0.5674745 0.8937044 -8.275434 8.388604 -3.1893132 1.0446612 -4.1242037 9.107938 1.9391327 3.535892 -9.129705 -3.2104437 -0.6249641 7.533288 2.3322659 -0.3539426 7.2813735 6.0747185 17.193254 -7.6331706 1.9046218 6.974652 6.38096 -1.3132411 -1.3887441 -1.2127542 4.986008 -2.0823388 8.405046 9.262893 9.127112 7.772986 -7.093451 -1.648382 -11.00092 4.1012278 3.7673886 0.8891512 4.9225173 13.450879 -7.327322 4.955057 -10.253174 -1.4140644 4.905774 -1.0926234 -3.1701741 3.2934372 7.8770633 10.63341 14.651335 5.1166997 -13.779829 -0.5232113 5.0547986 -19.014061 12.617117 14.70369 1.8557316 10.115332 14.568207 -7.205137 -6.7108054 8.9229355 12.314915 -2.5724957 6.675411 4.6860666 19.37896 2.110865 -8.479465 0.8727314 -0.0902746 6.860141 16.810904 -19.380394 -6.564697 18.578768 -13.19324 3.5340316 7.401436 1.9105126 -9.728566 2.7734363 -7.709476 6.9593563 11.347315 16.004417 20.18101 -2.4582326 -13.342217 1.1556729 -11.107661 -8.903328 9.750428 -0.65242934 12.401556 10.759787 -7.77162 9.078718 7.6355023 11.803324 0.17806488 -0.73857945 -3.9495788 -2.8947608 20.34189 7.7165227 -14.0350895 -16.13448 0.6781055 1.0149393 -6.5169873 0.8863994 10.146181 6.212804 0.046058565 0.2700185 7.0751038 9.364521 5.3195786 17.45102 -2.3110752 -1.2634544 -2.3030329 2.756236 2.0143528 8.109374 4.070313 1.4563957 -11.256167 -2.8987877 6.849182 7.174033 4.4619293 -7.4726624 0.14101572 0.74846256 0.09869398 4.1108956 -5.190396 -1.9252679 4.5592675 -10.426407 -1.6263779 1.1522454 -8.856153 -0.29148418 13.537232 -3.6723619 -5.2573915 5.4159603 -6.3694954 7.6477976 -22.639553 -0.016081303 -7.982555 1.1248014 -7.305009 7.99371 0.94425046 4.9272943 -8.416221 -5.767632 0.75040805 1.5344002 16.733782 0.4628169 -6.539315 1.1141368 0.09896893 -2.8115084 4.6252003 -3.8873806 7.171767 2.5389833 2.2783413 -3.844297 -3.2906148 8.743896 7.8732853 -0.8698567 -0.8026724 1.1235683 2.4173663 -2.5965319 6.1417646 -13.719242 -7.6695967 -3.9757624 1.9449201 -7.670521 0.7412805 -5.7619677 10.700602 -2.1612961 1.8419937 -6.8540077 9.059265 -5.4255166 -6.5379214 -2.0458677 3.7850237 -0.66170526 5.655412 16.6514 -5.8542833 -10.98228 7.932173 -3.2976723 -3.2662594 -4.431118 -5.6483727 -4.113747 11.9064045 1.2921451 3.0612717 -2.5391881 7.894237 4.0329914 10.861991 0.7724365 8.873088 -2.2275956 5.9751735 -11.1356735 3.6288805 0.32836717 5.596453 8.533331	2-icosanoyl-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl. It has a role as a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:0. It derives from an icosanoic acid.
54711929	2.8433459 2.9217076 1.4948517 -3.0915167 -3.3227577 -5.868953 -1.8521589 1.7836568 -2.9521117 3.405972 5.3875203 -2.3260489 2.6281414 -0.9123484 0.5578639 -3.1602361 1.7601905 0.34657347 -4.1668825 2.540848 -2.2906377 -4.158337 -1.4745835 -5.0261784 -3.1363306 0.9809221 3.79702 5.5665445 -2.3908226 -4.3058968 -3.2172675 -2.0969598 0.1701302 2.358967 4.484414 2.919875 1.0519174 1.5927761 1.5226749 4.8982415 -1.2947958 -0.09367503 0.8483094 -0.20802176 -1.2973975 2.8764625 -0.019057801 -0.88019866 -2.360719 -1.5862218 4.6386747 1.0323638 0.84383434 2.9397452 1.6059933 0.577808 -0.62014645 0.39918962 0.26739454 -0.9354866 2.16639 -0.8083707 -0.92877644 1.4874957 -1.7868531 1.9972246 2.234301 0.89587253 2.892996 -3.1512668 4.5594425 1.9218025 -5.055605 -1.9940598 -3.2870388 -2.0308206 -4.73675 0.98797846 0.99699515 2.3822007 -2.1550515 -3.1010895 -1.19736 2.3496017 1.1647346 -1.5212269 -4.392229 1.3933697 0.3958131 0.6831388 0.362934 0.6909089 1.1205685 2.3377128 -1.8533065 0.7030041 0.8228351 -2.1554658 -3.1326602 -0.1362319 2.7792733 -2.1073728 -2.4676175 -2.2531362 -1.8714447 0.38920245 -1.7795644 -1.0332499 1.1375638 1.6843443 -0.12251216 -0.23057961 -3.7382467 -2.1197581 1.7175882 -0.5878927 -0.6378019 2.3684828 2.089841 3.1103148 3.956748 -2.8458092 1.8217043 -1.3054816 1.365488 -3.5719433 3.6171627 3.7779317 -1.2675923 1.1760173 1.1661655 -1.1047794 -4.3545914 1.9567854 2.8464854 0.73245096 0.33886275 -1.7575871 6.357528 1.7557074 0.7193771 0.16559549 0.15683688 2.9445512 4.2733507 -6.833316 -1.8806236 2.7891114 0.65760744 -0.41693863 -1.342583 -0.30052823 -2.7021344 -0.2842961 2.6645632 -0.3538296 1.6681068 1.7460326 3.6145442 -0.7006377 -5.0671077 2.7534447 1.1561792 -2.0463817 1.4777336 -3.2559607 3.4445388 4.1555634 -2.5379488 0.5971676 -0.39513275 3.5719242 0.47823155 1.6038878 -0.430596 0.34437355 3.8209543 2.4908087 0.7675096 -2.0230575 3.49385 -1.6034855 -4.6363044 -0.39295194 0.22155157 -0.44858545 -4.6395497 0.78069586 -0.06964001 0.9455643 4.0358644 4.2229156 2.2975693 -0.40092576 -1.0756721 2.7595282 4.9100976 -0.69184476 1.5322152 -0.33945668 -2.0232954 0.5211537 0.67034143 2.7473018 -1.3735483 -1.6970272 3.1623912 -1.6131263 3.1810622 0.28879246 -0.6485509 1.4499328 1.6893023 -1.0598464 4.5958643 -1.9990426 -1.6761768 -3.6729841 2.441454 0.86944246 0.8397071 3.2826543 -4.1222672 2.1939101 -4.0912056 1.4237046 -0.85267085 1.5468965 -0.7004697 1.2600965 0.5851189 2.806383 -1.0408641 -1.0683167 0.6616845 -2.0521603 1.046007 -2.9141004 -2.701038 -2.337016 0.70472705 -0.3328059 -1.856127 -1.4143082 0.9178362 -0.21964617 -0.9040626 1.8105265 -1.9574769 0.89395475 3.3195822 1.8865213 -1.0262972 1.1354232 -0.7105109 -0.8984182 3.490968 -1.2454103 -0.06025981 -2.6132348 1.2630693 -3.5148873 -0.75665146 -1.7911637 -1.8758124 1.9965832 3.3950596 0.600528 2.258432 -2.0031128 -1.5295599 0.83038276 3.6035721 4.154054 -0.2793883 1.7651972 0.82103115 0.64465976 -1.6704758 -0.61923033 -3.5841572 3.3429136 -0.9174562 -1.3300949 0.53106713 0.35534996 0.82978487 -0.28726786 0.9357772 1.8121389 5.340753 0.2319802 0.59700465 -0.9167837 -0.74907005 -1.6098038 -0.8731019 1.0093062 4.6860523 1.7104335	(2Z,4E)-2-hydroxymuconate(2-) is a hexadienedioate compound having a 2-hydroxy substituent. It derives from a muconate. It is a conjugate base of a (2Z,4E)-2-hydroxymuconic acid.
135955598	2.3634098 9.317786 -4.823129 -3.4794486 1.1325772 -18.950212 -12.462537 8.18436 -7.2772207 11.669202 21.279911 -17.586279 0.83512014 15.733161 13.31889 -13.620706 3.915688 1.6533138 -20.62074 10.376093 -15.541735 -6.555791 -6.0372 -12.810452 -2.2847986 0.9131019 4.1463547 17.465372 -15.527799 -10.713193 -8.604866 -1.3357424 -0.73337084 13.0436535 6.0509324 11.253034 1.5287062 9.731483 -1.5443544 -1.5485382 -1.632917 -3.2958117 10.659777 0.7640481 -8.628377 3.7773352 14.247025 -9.623381 -6.5511165 5.275838 8.749653 6.688217 9.782407 9.227258 -6.528772 5.9535656 -14.102226 0.27094015 -3.8946557 -7.415166 7.159685 0.023793537 -4.3411727 1.1927716 -8.538407 4.465933 1.512367 1.3037137 2.217939 -1.0906234 12.700564 -5.272552 -2.7137053 -2.0808983 -5.2793603 -9.691323 -14.001905 19.389149 19.175463 19.37977 6.7881517 -7.667833 -2.1702635 11.260227 -1.9356353 -2.5511463 -10.409482 0.65959555 17.375599 -4.719408 1.5674322 -6.021814 -4.0891294 1.6965277 -0.96240526 5.075734 9.84193 -6.8307986 -10.531181 9.379825 -9.652955 -3.8549218 -16.14006 5.4704504 0.5803612 5.0731673 -5.0089684 -7.4834743 7.1243777 6.88968 -20.925833 2.4607468 -5.0089183 -12.850973 7.70773 -0.6468031 1.5180578 6.4952135 -1.2850392 26.87221 14.005167 -2.4321344 -6.396465 -9.153128 14.384467 -14.994695 17.011415 5.0618978 0.03105098 11.83837 11.184363 -7.4994197 -9.107321 5.3916907 11.889667 -0.79875714 8.795058 -8.647914 10.633988 12.252171 -11.587036 2.3747237 7.1487856 3.4792614 21.123344 -10.374935 -15.441819 11.596038 -5.366504 -3.002588 12.715421 -14.403987 -6.12437 -3.137795 -1.4139984 -1.8990448 3.3304133 1.6919041 9.099466 -3.2952766 -2.167704 4.2908115 -12.434305 0.778157 9.861232 -5.303504 12.077778 7.000841 -8.575344 -3.310372 6.9716287 7.104451 8.700587 0.86222464 -0.59892446 4.4118004 15.572522 10.324858 -8.496708 -0.5492949 7.4460073 10.729675 -13.216326 -4.976394 4.8049026 6.6366863 -8.95688 5.974088 -0.5098119 1.5221668 16.531563 11.914841 8.590625 3.1954339 -2.4757557 -1.7782624 13.523011 0.023167677 1.7073495 -1.2150036 1.4504511 -20.163363 10.324257 8.374085 3.333474 6.3132186 0.24963838 -6.8536453 10.860624 8.076845 -8.183535 11.952597 3.669167 1.6316333 11.628308 -1.8200082 1.3449482 -5.709442 -6.511326 -4.313745 -1.0562149 -5.9897046 -15.585274 -0.30301055 -8.220646 -7.2015457 3.8298132 0.9310203 8.719526 2.0085146 3.9376578 19.059105 5.7354126 -0.98024845 -1.1798079 -2.491229 2.0222688 0.043681186 -8.2788315 -8.5832405 -1.3038124 -13.4094305 -9.696128 0.08031097 -6.673852 4.5955653 14.256471 -2.961223 -9.902672 3.5030057 4.8150587 15.238932 11.1518 1.0711586 -9.960795 -5.7035766 7.9426174 -5.168454 -4.2442813 -13.20426 5.55025 -10.279063 -4.021957 6.9097233 -9.631334 -3.348876 5.71196 5.5379233 4.6707935 8.263099 -0.3978483 -6.4429092 0.83957916 21.693083 14.847485 -0.30518413 3.0994167 6.1594415 6.704822 -8.799123 -18.828123 -4.262492 -9.30611 10.542163 19.893105 -10.707525 9.084621 -0.21205851 18.433346 8.414114 14.065703 -2.9499393 14.590743 -3.8976898 1.5421927 -6.7806816 -0.99671096 3.868531 14.213695 6.8191757	Omocianine is a C7-cyanine dye having symmetrically-substituted 2-indolyl units at each end. It has a role as a fluorochrome. It derives from a C7-indocyanine.
131801239	3.1694098 11.463507 4.5785065 -8.66054 1.1958532 -10.4416275 -3.5112252 6.5606527 -3.731364 5.393311 9.992383 -8.868601 0.67942846 -1.4480658 -0.81829727 -3.8080735 1.5654888 6.250521 -16.018877 3.5471408 -7.4557343 -5.564752 -1.8959498 -13.834037 -5.9622455 6.512614 0.7185016 11.735486 -6.8928857 -8.184573 1.4744997 -6.0471807 -3.6572142 7.543539 12.842725 7.9094543 -4.1831126 16.372568 -2.3835723 5.0245748 -3.658926 -7.985012 -3.082972 -6.2817173 -12.985034 1.2298055 -0.88797075 5.2493024 -1.7418277 9.114038 10.857368 4.4975166 7.9324913 6.0967855 7.511083 -8.836524 1.4868503 0.3569185 -2.7770364 -6.7932405 -0.92558366 -13.370688 4.7855773 16.661568 4.082052 0.8411616 2.7072005 -2.5382192 6.7483993 -1.7833784 0.38264367 2.1328251 -8.157108 6.926787 -3.371328 1.8937825 -5.315223 9.863625 3.1587615 3.8041425 -8.161309 -2.2765923 0.51996756 7.471493 2.3244553 -0.9303941 7.3232083 6.056764 17.064621 -8.036227 1.9283634 4.2179904 7.2325525 -1.9901809 -0.95283085 0.4359758 4.579923 -0.55905724 6.7108674 6.3515882 9.049457 5.782899 -8.313413 -3.054501 -9.615989 3.3352315 0.9702321 2.120064 4.594037 11.245548 -6.749065 2.0765247 -10.9070835 -2.8255184 4.273908 -0.059849367 -6.621045 4.6696124 8.152836 9.817074 14.640782 4.4518523 -10.317789 -0.5375367 6.7089963 -19.030376 12.536254 16.283152 -1.2709076 10.731422 12.760236 -5.235137 -7.914548 7.8396664 13.565296 -3.5444455 5.0615025 3.5432506 19.52289 3.351408 -8.403275 -0.18517545 0.28313354 6.761014 17.051065 -19.943922 -4.5916505 16.693665 -12.611849 2.7751548 5.3732004 0.99110717 -12.920365 3.1563973 -5.017739 5.4748855 9.52154 15.708908 20.452778 -3.6918893 -14.051746 2.1857626 -8.782919 -8.299686 9.738132 -0.7283823 12.67647 9.341835 -8.201496 9.203381 6.8426676 11.794258 0.92758125 -0.3834424 -4.5491405 -1.1169298 19.944244 8.211961 -11.152047 -13.289303 -0.46494263 0.9876647 -7.3358293 2.2224987 9.051539 4.933022 -0.06283198 0.494797 6.947414 8.205676 3.9724352 17.334312 -1.2938159 -1.3937298 -0.056631207 3.6492229 4.7547855 6.422572 3.1013894 1.7386069 -7.985862 -1.1095964 6.650255 6.583641 5.2316685 -6.1644597 -0.10586308 -1.1886216 1.5849845 3.905113 -3.4728956 -0.5423209 3.760642 -9.282162 -1.8242369 0.3158735 -6.261766 -0.72623825 14.735801 -5.0604243 -5.3063025 6.70063 -5.5198684 8.565217 -21.569197 0.6888746 -8.075857 2.7705786 -6.2545395 7.245839 3.2805836 5.111462 -5.8490443 -6.3946524 2.1809862 -0.7678845 15.480328 -0.6557082 -8.962085 -2.3345277 -0.45824146 -2.4392495 4.2355113 -5.1811028 7.9754324 3.6158166 -0.9039142 -3.210985 -3.4275973 10.359604 8.547868 0.5423501 -0.59610164 1.1500851 3.4195452 -4.066243 7.6820345 -11.825727 -7.726924 -2.523267 2.1560636 -7.6912994 0.678398 -4.719946 8.527735 -0.99248 3.1116378 -5.4958487 9.740651 -6.469103 -4.342009 -1.7753574 1.0073621 -0.93908703 6.832876 18.268204 -4.6689987 -9.501661 8.33625 -3.0888762 -3.784423 -0.64763093 -5.1269674 -2.0136273 12.205282 2.0620842 1.8760892 -3.7917738 9.06466 4.9054513 9.566631 0.0038327724 9.976478 -4.0791707 5.3798018 -10.105159 1.6454686 0.67542315 5.472664 7.4440103	(S,S)-2-oleoylglycero-1-phospho-1'-glycerol is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (S,S)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is an enantiomer of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol.
42611257	-3.0971124 7.3767595 -4.9607077 -3.6674037 6.2746124 -10.433918 -12.775069 6.195486 -4.0001965 1.0401495 8.3 -9.589323 0.5521014 11.9393215 4.272367 -3.7372775 4.035746 0.99763525 -16.214336 8.480226 -11.151345 -4.573522 0.9554551 -10.700943 0.5635957 -1.8255293 0.69125724 8.001235 -4.418049 -4.927335 -3.0909176 -1.5146297 5.8006015 8.338897 -0.5739109 8.623071 6.6518564 6.061776 -0.054568887 -0.72466123 -3.7293384 0.55441946 2.0691986 -6.2057195 -5.3719335 -3.4338608 11.249588 -6.827958 -0.6838841 5.987503 8.272391 4.037987 7.692994 6.7198195 -4.1207256 -0.66038764 -3.9436026 -8.588582 -7.8260365 -3.31249 -0.14193086 0.90222114 -0.1947654 1.4071641 -3.2807932 4.542006 -0.40475774 1.8192332 -0.038311318 5.465071 1.5133723 2.7566805 -2.5376432 -1.0439916 -5.522739 -1.6641359 -5.6608253 9.310341 14.350734 12.790808 5.5899496 -5.1652393 0.98598343 2.7077582 -1.7331722 -2.5056243 0.3090033 0.108356535 13.155436 -3.0740256 -6.049757 -9.561415 -1.1985413 1.2294493 0.626192 3.081072 3.6995773 -2.1722605 -10.325138 4.054194 -3.0428412 -4.4250417 -9.156325 -3.0162215 4.1628146 1.9272193 1.5441911 -4.8500648 0.37691066 5.34968 -7.8892035 -4.5930457 -4.689051 -5.5052524 7.0093904 -6.5145435 5.815027 5.4601274 1.0591474 12.4401455 8.028325 -6.3251595 -10.117324 -3.7469206 11.102015 -7.371988 12.61538 6.3883104 0.6498911 4.463953 12.727755 -2.0406773 -13.51172 7.4285975 13.442786 5.093809 -1.845408 -10.186925 5.1419883 11.360374 -3.5970588 -1.012654 -0.16310982 6.277132 14.259846 -12.63938 -5.428105 4.896235 -10.795665 2.6007776 11.704825 -6.1092668 -14.0053 2.0113955 -3.1129808 -2.846115 9.803892 1.0595077 1.6102031 -10.903625 -1.4683472 -0.9595259 -8.140809 -2.9943087 8.657468 -9.219483 13.567392 3.4480133 -5.890891 -3.5430033 -1.4903277 -1.8537511 13.366695 -3.9172032 6.530075 -5.0662813 7.567014 -0.35203376 -5.4932594 -1.3707494 12.884499 1.5728842 -5.2130036 -3.6879723 10.324778 0.41574845 -11.550165 5.7672844 -0.48307002 1.2648499 16.194647 0.444752 -0.96626544 -3.1734102 -7.374664 -5.552669 4.58015 -1.840515 -2.929758 -2.0366232 2.9893374 -14.919468 3.7964902 3.429066 -1.6593441 6.180388 -1.2729714 -1.9436581 11.3494425 6.881646 -6.4913116 13.110629 5.42723 4.540953 12.22913 3.5373213 -5.155377 2.9922237 -6.699569 -4.369265 2.8437817 -11.570772 -13.143886 -4.2059164 -11.215203 -0.4633333 8.665981 -5.8587775 6.1653156 -5.1260266 1.0719888 15.924772 2.8638213 -5.1455135 -2.4600825 2.847056 0.063867316 2.5511584 1.2709901 1.6200918 2.488119 -8.405324 -6.1527157 3.7636647 -0.98330647 -3.7050858 11.309029 2.2338657 -8.367991 2.758056 3.44526 8.565012 8.9540415 -1.9535074 -11.841772 -1.2133285 7.3957543 -8.091687 4.6581945 -11.14525 -1.1568816 -4.1107726 -6.9378247 6.4314075 -10.39709 -2.8387115 -1.1151892 1.8178324 1.9146935 5.562317 6.870217 -2.832596 3.391341 14.311495 16.951628 -8.621765 4.4845705 6.726409 1.4330138 -2.0090647 -11.060331 -8.819011 -6.755748 10.908215 7.005542 -4.9893146 6.498437 -2.3599734 6.211128 -2.6143064 6.572654 1.9424455 9.907247 -5.7660193 3.8993928 -6.999579 2.2997348 5.186973 1.727628 6.672887	Vemurafenib is a pyrrolopyridine that is 1H-pyrrolo[2,3-b]pyridine which is substituted at position 5 by a p-chlorophenyl group and at positions 3 by a 3-amino-2,6-difluorobenzoyl group, the amino group of which has undergone formal condensation with propane-1-sulfonic acid to give the corresponding sulfonamide. An inhibitor of BRAF and other kinases. It has a role as an antineoplastic agent and a B-Raf inhibitor. It is a pyrrolopyridine, a sulfonamide, a member of monochlorobenzenes, a difluorobenzene and an aromatic ketone.
70697811	6.130252 13.04507 0.5202727 -3.2280476 -6.2439804 -18.730034 -8.23805 -2.2151785 11.312482 12.834196 10.065463 -9.585752 -9.156857 21.854927 7.6948857 0.7743414 18.964409 -6.556608 -27.964178 16.521166 -9.177079 -21.298698 -20.278303 -0.6182196 -18.83976 1.7592732 -0.6583928 22.342903 1.3746132 -10.283783 4.8756566 0.3179664 -0.4642967 12.210192 26.21922 -0.25086775 -4.1926394 14.687554 -5.9830613 -1.8138076 -16.227293 7.232074 14.514743 -0.8414671 0.36690304 -3.6216543 2.930469 -0.8441037 -5.3600955 17.399935 12.925173 -11.197559 11.251367 -2.5401406 11.268101 10.833715 -6.103254 14.477424 -7.2001677 -1.0138288 11.323788 -12.807037 -5.766246 21.251148 -7.5958385 -3.8969798 5.18281 7.616313 3.5234618 -9.173274 -6.9784327 2.971012 -11.30468 3.9501514 6.840088 -8.415388 -13.024738 24.24132 4.7547846 10.051562 -11.741135 -7.7365165 0.11792393 12.014673 5.5010834 -12.548089 11.00295 -5.741002 22.031242 -9.218786 3.8969398 -1.0737187 -5.622906 2.751215 -6.739318 3.6553597 2.3902845 2.7136695 -4.278475 -6.426024 7.5538616 -13.023994 -19.638723 -0.5845787 15.762446 9.850767 -7.666419 -12.328533 -6.2458916 12.75361 -15.1784525 7.7307034 9.934145 -1.5097256 21.701405 -11.726523 -5.0462427 1.391144 13.570667 11.781798 8.471962 7.109485 -14.009624 -4.394064 14.696478 -28.359646 21.583532 9.224921 -14.14361 13.551503 1.9518081 5.57459 -20.810202 13.911779 25.923124 8.357463 12.126088 0.7144611 17.759016 17.975372 -10.162312 0.11322566 2.3472786 6.3142877 13.069777 -9.103695 -12.4527645 16.927912 -12.698157 0.5946513 2.1613157 2.4874947 -13.894568 4.089328 4.5627456 4.5115285 18.78058 10.684121 18.089062 -6.5938177 -19.022055 2.7951298 -13.211018 -2.8309722 -7.92227 -4.606468 31.656246 7.2595654 -15.128542 -5.4258595 6.142636 11.696012 6.627791 -2.3967106 -5.764293 -1.2923778 7.0730476 15.273314 -3.7558067 4.416936 -13.201559 7.7742076 -17.872204 -1.2026765 6.5971804 -3.5243182 -1.872167 -3.6628177 4.799878 -0.07174766 11.670612 8.863029 7.45994 -1.3651589 4.8368607 6.869991 11.194567 -2.5297987 3.6750095 8.083473 4.984563 0.52030706 9.136008 18.731697 13.012252 7.5566206 3.5044827 -0.2748342 2.4992704 14.508817 3.3679595 -4.5432425 -12.185973 -12.824821 -0.88634545 6.291527 2.0324771 -4.4760003 -0.5848181 -0.7026693 4.5831714 -9.409036 -3.4011533 4.706963 0.27285045 -17.064875 -9.566562 2.265076 6.099478 7.8916516 -0.9426018 -0.44937402 11.445957 -0.58619094 0.76871246 5.778065 8.368092 0.5535339 -11.57863 -15.307679 -9.80058 -5.5106964 -8.0019 2.8346596 -0.92277807 -2.3743055 -0.57726127 2.4079099 -6.1336303 -9.533329 6.025664 2.9767592 -4.070424 7.563187 4.4812875 13.431487 4.4348354 -14.129433 -0.6733598 4.150973 -14.535733 -2.13514 -4.221085 -0.5319588 -5.7360463 -10.190313 5.297954 0.13298303 11.45548 -1.135405 0.84823084 -2.1860015 -5.8807783 9.196207 20.34467 4.6577325 -3.6223521 -4.030828 0.6600118 -3.8053832 -14.007721 -8.900251 -1.8732557 5.3975577 6.0043545 -16.766571 -17.67418 -4.529307 18.18757 6.4999895 3.1479034 -6.8939867 27.973083 1.4419414 -1.259587 -21.967344 -0.61265814 -8.002989 6.951555 11.079304	3beta-[(O-beta-D-glucopyranosyl-(1->3)-4,6-dideoxy-2-O-methyl-beta-D-gulopyranosyl)]-5beta,14beta-dihydroxy-19-oxocard-20(22)enolide is a cardenolide glycoside that is strophanthidin attached to a 4,6-dideoxy-3-O-(beta-D-glucopyranosyl)-2-O-methyl-beta-D-xylo-hexopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Crossosoma bigelovii, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a 19-oxo steroid, a 5beta-hydroxy steroid, a disaccharide derivative and a steroid aldehyde. It derives from a strophanthidin.
446101	-2.9358928 2.7191973 0.905271 0.089515135 0.43580177 -12.917856 0.7798299 -0.11515605 6.089976 3.54443 2.0675774 -3.4834146 -4.791283 2.8207126 4.0500655 -2.4884193 2.023511 -5.187356 -12.991937 6.9435053 -4.972396 -8.972477 -5.64567 -3.6647913 -3.611413 -0.39669493 1.6976836 4.205191 -1.6605048 -2.9273603 0.27081865 -1.2295054 1.1861606 6.4045906 7.105606 2.3396573 -3.613011 6.0558653 0.96114254 -0.43536234 -4.6478896 2.9864128 0.9322352 2.1029859 -3.2035837 -0.54263985 1.3676997 2.526979 -1.7700416 12.018825 4.000432 -0.1662432 7.3108177 2.844881 6.656088 1.4645493 -3.7573926 6.1111207 -2.299061 -2.766882 4.0195875 -3.8484817 1.1546688 2.7208323 -5.795465 1.1660607 3.391085 2.0627873 0.5741246 -2.607103 1.7436782 1.417511 -5.1933646 1.2010305 -1.0345075 -4.6693206 -10.231751 6.7210855 2.0591335 3.1427963 -4.098406 -4.755172 -3.2420704 2.5211966 2.7524998 -2.25432 2.1553333 2.1306105 5.5999866 -0.8403819 -0.66540647 0.104028754 -1.7715625 3.9474688 -0.8683437 -1.7039236 7.383846 -0.17759505 -0.95606405 -0.81025016 2.4617789 0.33537605 -8.447774 0.2419562 4.601679 1.1216489 -2.898764 -0.42591572 1.6579858 3.078049 -7.7426724 2.717386 1.7421477 -1.5791173 6.8336825 -4.5699005 -1.1994727 4.3575153 3.821632 7.042596 5.3137307 1.852627 -6.3312993 -4.5517755 5.3793573 -8.503591 10.03046 3.6255097 -5.702505 5.143671 1.0180384 2.5258017 -6.6158495 10.122287 9.542933 1.3554442 4.0900526 -2.6840396 9.665705 7.1686916 -4.987476 -0.569531 1.5075054 2.199495 13.240623 -4.5587745 -4.986496 9.11764 -6.018032 0.10060832 4.942561 -0.08816059 -3.143264 0.81813383 0.92121315 2.5819116 9.745707 4.196672 10.835518 -1.8863647 -9.580869 0.5254907 -6.4939523 0.78937674 2.5875869 -1.9736879 14.068921 3.5776765 -7.931974 -0.4779123 6.100347 6.7485647 5.5392766 -0.34041256 -2.0509937 0.61186224 9.550416 9.592392 -1.9957618 -1.9045596 -4.9602895 3.734472 -5.6117134 1.0167495 1.2415125 0.05923463 0.9820633 -3.0504985 2.9246478 0.23938936 5.119113 3.9179506 3.258232 4.014034 0.43515444 1.9956217 3.527412 1.1926954 0.6312297 0.5979681 -1.5516591 -3.941707 4.76088 7.8765535 2.7088764 0.94058037 -0.08934623 1.0801399 1.0203382 5.4727645 -0.3071876 -1.244834 -3.8836687 -1.287064 -1.3505142 4.5754423 -1.6049101 -1.4456223 1.5226641 -3.0301387 -2.28255 0.58486164 -3.1470647 5.8463907 -2.169266 -5.7558074 -4.173105 4.2072034 2.2286572 3.843365 -0.040025085 3.470581 0.6445108 1.5551915 -1.1459054 0.6565538 5.7601485 -0.2555843 -8.992454 -3.4886243 -1.0832906 -0.38663384 -0.43104404 -1.0907526 2.9099493 1.1815923 3.0991015 -4.346659 -2.7118747 -1.4463627 1.7343968 3.0454314 -2.409759 2.8333368 0.9806582 3.19331 0.75778174 -7.573775 -2.519064 1.6368971 -2.3732357 -4.0214925 1.8760457 -0.3578014 0.20708942 -3.5684624 2.9751961 4.245859 4.977015 -0.19525285 0.6683851 -0.838801 0.5477204 3.4757385 9.005975 6.1670065 -0.9260809 -4.1510425 5.2698593 2.4245336 -2.4278255 -0.7363804 1.3710704 2.3595548 7.642948 -6.546548 -0.7082241 -1.5364982 7.973341 2.408171 6.1930366 -5.443775 10.602628 -2.0194988 1.3012314 -8.99847 -1.9357575 -1.746398 6.264475 2.6913817	N-acetyl-beta-D-galactosamine 4-sulfate is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 4 has been converted into its sulfate derivative. It derives from a N-acetyl-beta-D-galactosamine.
11246062	1.7797542 6.324705 -2.3592353 -5.1831355 -2.703819 -5.8441315 -7.540125 4.4002185 -1.8209491 3.9887862 11.687061 -10.062968 4.3831043 12.2640705 4.8014045 -5.344551 4.7094135 -0.8920689 -11.794694 3.3589573 -3.7568026 -6.276988 -1.2359524 -9.0166 -4.0655737 -1.5175515 1.0118995 13.224513 -4.896376 -6.288663 -1.3648946 -1.2621999 4.152527 4.6995387 4.7096634 7.9759855 0.2911425 5.1896105 2.0200074 0.86283207 1.129248 0.43376693 0.030826494 -8.262734 -0.58905506 -0.058658384 7.5190063 -4.3615656 -0.18627295 2.5745544 9.379089 -2.5013697 3.3002405 8.779032 0.54373574 -1.158555 -1.3636422 -5.546205 -3.7666054 -1.9098293 1.3418636 -2.3508818 -1.5763096 4.6444883 -1.5110389 3.168825 2.2130487 3.9121935 2.095314 -0.66985565 3.6065037 -0.7969743 -5.1941543 0.40590808 -3.489763 -5.2327967 -7.3058615 9.0221815 10.935579 5.323356 -1.8471481 -6.7298813 -0.49727476 2.9304616 2.2271833 -3.1330624 -2.1671576 -2.8739767 8.394364 -2.7047873 -3.5966623 -2.0730212 4.0984473 1.0843091 -1.1046948 1.5276613 5.5157113 -1.0225286 -2.9604485 0.4852756 -0.13618836 -6.1818185 -5.966348 -3.6050634 -1.1185476 3.246348 1.7970964 -7.288894 6.062937 0.92853713 -5.890928 0.1440498 -8.421165 -3.486931 2.700722 -4.2530494 -0.93271464 1.5392761 3.0443285 8.8363285 6.6195173 0.07078408 -1.5049696 -4.887377 8.280371 -11.235381 8.744087 4.8185377 -2.6424026 4.6700153 3.6995556 -2.196922 -10.089969 3.736887 7.503103 3.064142 -1.076221 -3.8905606 9.723885 9.810293 -1.8866708 -1.0113614 -4.299067 6.7260785 10.732205 -12.4754 -2.4430766 6.4283376 -6.1696177 -0.12659305 3.4857528 -3.8649669 -14.550479 2.7688737 0.2893419 -0.8947905 3.9232936 4.661583 5.7538767 -7.696361 -7.7599754 2.6861305 -3.3013792 -5.5353045 8.533823 -1.6809905 7.8768253 11.13889 -7.19605 -2.9451637 3.0373428 6.819091 4.7436233 -0.48950705 0.13592198 -3.310329 10.88461 4.3951054 -5.5851426 -0.38225996 5.3715587 -1.3508778 -9.610086 -3.5982537 2.318593 0.6860994 -10.382932 4.4238415 0.451836 -0.0029999614 7.0341134 4.757867 1.2228847 -2.8920217 -4.3239484 -1.1555266 4.6117373 -3.488722 0.6596345 0.38080332 -2.9138718 -5.419998 2.7514381 5.8480997 -1.8907837 -0.7188031 1.96165 -4.0013695 7.4269896 3.2888925 -4.6066837 7.5832024 3.3983173 0.015214354 4.510089 -1.8064417 0.13580883 2.5961018 1.398437 -2.4972174 1.3902339 -3.7614732 -9.512063 -1.0649674 -7.970208 1.2527587 10.912828 -3.3068821 2.2984338 -5.4124017 2.949393 11.967516 1.1550455 -5.3691716 0.27219826 -0.37169528 -3.7090259 -0.3984456 -0.3768783 -2.324403 1.7185131 -3.7483013 -3.7687569 -1.167348 0.06841482 -0.13396473 6.0566945 1.1630685 -6.621878 3.9026163 0.5908271 5.1502624 6.4864874 -2.6372333 -5.2781897 -2.8831344 6.404889 -5.7869444 -0.4390004 -9.739218 0.2725172 -7.5067997 -4.6436415 4.475357 -6.222472 3.111508 0.33330977 2.1375613 2.4333456 3.817815 1.7432472 -2.210213 6.620011 8.742415 7.7827835 -2.9929335 5.2576942 6.4548607 3.7434216 -0.9081039 -13.401353 -2.179929 -8.142455 5.758595 5.9394035 -3.2746239 2.8403766 0.19858144 6.543188 2.0881653 6.44506 4.286272 7.0134807 -3.6928804 4.0688066 -5.8865786 1.2914573 1.4828827 1.5270526 5.002183	Deoxyaureothin is a 4-pyranone that is 2-methoxy-3,5-dimethyl-4H-pyran-4-one which is substituted at position 6 by a 2,4-dimethyl-1-(p-nitrophenyl)hexa-1,3-dien-6-yl group (the E,E isomer). It has a role as a bacterial metabolite. It is a member of 4-pyranones, a C-nitro compound, an olefinic compound, a polyketide and a ketene acetal.
15366546	1.4371421 8.415999 -2.9174538 -4.424209 -0.0358214 -10.189141 -11.218887 7.618666 -0.3800129 3.6489015 7.9194193 -9.659046 -0.9753609 10.995486 5.120414 -3.2725804 5.7174325 3.4555492 -16.313938 6.1790032 -6.7305503 -5.334494 -4.3135033 -9.101299 -2.0483158 -1.1880907 -4.543686 11.952646 -4.069167 -6.6523657 2.2517564 -2.0791683 5.5941253 4.9692116 3.374404 4.2839217 0.9681387 5.3821716 -1.2064925 -2.0307622 -6.1163664 6.218414 1.3385438 -7.184461 0.10693075 -5.182518 10.936635 -3.536989 -1.0533285 8.614976 9.680595 -2.0066469 5.001124 6.261636 -0.9694491 -1.1812913 -5.8587575 -5.8762317 -6.19201 1.175405 -1.4544681 -3.6872532 -4.3522887 4.269289 -0.9617888 0.791663 3.0923588 2.4981353 1.048722 3.6768527 0.9717257 0.15557289 -2.2600129 3.2221813 -0.9592235 -3.6487029 -10.969645 14.440634 9.463479 10.466939 -1.1786728 -5.909663 2.622488 0.8495117 -1.5200417 -2.7121956 2.4741583 -2.1878505 14.49503 -6.5006604 -1.9227656 -8.139814 -1.7096968 0.013089001 -0.77058715 0.36482546 1.570644 -2.5003183 -5.017274 -0.085978046 -2.9548085 -7.0706544 -9.603911 -3.5719512 7.6591325 3.297198 1.0432614 -8.216548 2.328073 4.085367 -3.8251097 -3.4497313 -4.5162153 -0.7074855 14.685936 -5.129639 0.88015866 0.32038456 6.190473 8.482671 5.460668 -0.17418948 -9.337972 -4.045447 12.65451 -13.217573 9.787661 10.536448 -2.8750489 3.0475733 5.3973417 0.7146159 -10.994855 5.118224 13.512389 7.853837 -0.9501232 -4.5371656 2.5671718 10.7471075 -2.124793 -1.9933693 -1.7757671 6.398453 13.797737 -9.329921 -2.3200557 6.248735 -10.323016 1.1355159 13.044515 -4.983621 -15.279467 2.7007027 -3.6231792 2.2173262 9.132605 2.8784235 3.778724 -10.239045 -5.37061 -1.9660783 -6.744302 -4.7778773 10.513816 -4.6538267 17.81039 8.118176 -6.526678 -5.3364277 2.111854 2.4339213 9.182532 -3.9473126 1.520505 -3.5482535 7.3595605 1.0927131 -7.081953 2.3655503 5.3289623 -0.9848469 -12.164175 -3.135195 4.493981 1.3319818 -4.853798 2.7641523 -0.93484557 -0.5296041 7.959769 -2.0422833 -0.4852826 1.632669 -7.9495325 -3.356609 3.3280094 -0.5009347 -1.8079106 -0.73819035 -1.6203713 -11.435181 1.2152834 8.150019 1.9548523 1.4590834 -0.41993606 -4.0989566 5.6858745 2.9863143 -2.3882542 6.1234794 1.9725101 -0.37056288 4.230163 5.0342226 0.26421452 2.8817146 -0.9995171 -4.8015738 4.3571796 -12.160196 -10.805831 -3.705195 -10.043341 -0.78977394 6.881613 -3.6614668 3.2253656 -6.2345634 3.492698 11.821606 5.2884893 -2.3845875 -4.6964674 0.2878994 1.1570127 2.602822 -1.4554065 -2.9342127 0.51392746 -10.584854 -7.4664555 0.8874309 2.5259395 -4.469504 8.250658 0.14587821 -6.7288017 1.6621299 5.115484 8.298729 6.799345 -1.5471872 -6.492578 1.0701716 5.740277 -9.844154 -0.802011 -10.721909 -1.926463 -5.1096954 -6.955591 4.1753545 -8.4217825 -3.4798775 -3.5819988 0.24805771 2.499186 7.2004585 5.015865 -3.610146 2.0418887 10.5673065 18.535938 -1.5879761 4.9053097 3.1428256 -0.11430195 1.5448552 -10.648462 -12.81581 -6.138124 11.202505 5.6212497 -6.3757496 2.3532736 -4.2943544 10.657683 1.25083 1.8552701 0.66793776 13.043763 -4.5843883 6.5197616 -8.181908 1.7832713 -2.6539545 0.39347094 8.863846	7-glycidyloxy-9-(2-glycidyloxycarbonylphenyl)-2-xanthone is an epoxide fluorescent probe for use in in vivo visualization of hydrogen sulfide. The probe employs a fluorescein as a fluorophore, and is equipped with an operating epoxide unit. FEPO functions via epoxide ring opening via nucleophilic attack by H2S. It has a role as a fluorescent probe. It is an epoxide, a benzoate ester, an aromatic ether and a xanthene dye. It derives from a fluorescein.
70678597	3.7461157 18.902685 7.096556 -14.83304 5.0957723 -31.309755 -2.3173037 11.930399 0.3410452 9.104264 10.701146 -23.902197 -8.025369 2.6644952 0.21897487 -8.176129 0.13498563 2.3570697 -41.287945 10.625885 -20.32673 -22.596394 -9.509575 -30.188015 -15.570101 19.323486 4.5803747 20.133307 -9.81363 -15.910185 4.40542 -10.08009 0.55840385 20.473927 29.644989 11.845777 -13.449821 34.88031 -5.3251495 14.891339 -16.903172 -15.472983 -5.517093 -4.8261476 -23.86796 0.72042704 -5.5240297 13.198081 -2.912188 31.689674 22.132675 5.8155622 19.301691 11.39428 25.3552 -13.622822 2.0168722 7.3857636 -3.7765467 -8.949718 0.30398253 -29.91715 8.273739 30.85843 5.7573166 1.1864508 2.7245598 0.8639423 2.510028 -9.745809 -0.0033278316 2.0898526 -18.667288 16.735445 -4.1962013 -2.7784808 -16.921581 20.507864 1.9387907 5.8755937 -21.62244 -12.131196 -2.5464804 15.694981 8.048165 -4.709645 18.998926 9.865128 31.541183 -13.120128 4.113078 8.190587 9.578136 -0.88830805 1.7083101 -3.042327 11.29596 2.336698 10.133302 13.214301 20.855522 11.622144 -22.726896 -4.1122684 -6.3018794 10.026556 1.2131202 9.666479 8.585545 21.367855 -17.809275 13.092787 -11.554832 -3.9689202 17.551208 -11.839467 -7.6554236 12.589601 22.591316 25.561024 31.01662 11.651777 -30.114044 -3.622815 11.797882 -42.84413 28.110697 30.458044 -10.067641 19.03263 23.278997 -6.843205 -18.856089 21.887531 34.82022 -3.0078974 14.092069 0.80824363 39.91052 8.34739 -20.071367 1.4989724 5.1559753 13.627478 42.36721 -35.045353 -15.934952 34.672455 -27.182259 5.3515177 17.074314 3.488442 -23.671778 9.69599 -10.218086 13.226859 30.119411 29.718138 44.176197 -5.843449 -33.09384 5.614016 -20.620508 -15.0506735 19.668219 0.39375243 39.717674 20.89299 -17.576546 13.146191 14.558983 30.538893 4.91374 -2.5303648 -8.0928755 -0.7413862 39.215847 22.796213 -27.24173 -28.920626 -7.856116 3.696875 -18.932325 4.1150823 16.586233 5.0548835 2.5454452 -7.3990617 15.057669 16.899517 11.1674795 30.55128 -3.351154 1.7838454 -0.2949055 11.013438 2.8578343 14.349557 8.645736 2.6674485 -12.1110325 -2.7964365 13.373528 17.622622 10.764577 -14.30419 -1.5408039 2.516665 3.2835712 10.466219 -1.994139 -4.1367908 2.3502176 -17.478592 -6.0498495 7.420409 -17.55566 0.15539724 23.252045 -14.370251 -10.1293545 6.7397146 -8.159738 17.30114 -37.547318 -7.063473 -19.19619 2.995897 -9.27075 19.405771 0.5868503 7.082967 -9.970531 -4.805414 0.04935319 -1.1286376 31.777985 0.57548463 -19.291885 -2.4886389 -4.891582 -8.067568 6.1921396 -6.813612 19.146996 9.207012 3.1111686 -12.90753 -9.223473 12.228103 14.766598 1.5419227 -6.9931965 13.10703 8.390333 2.7685432 10.059945 -28.746035 -18.376122 -1.1239462 -2.708621 -15.348269 0.88869333 -9.106639 13.969572 -3.06011 9.395732 -8.653964 23.948603 -9.338991 -7.7991796 -6.296448 0.41685012 1.35442 18.830225 34.796326 -10.659028 -17.521599 19.890738 -2.0284464 -5.924241 -7.344897 -5.908977 -3.5487847 28.408802 -1.0436538 -2.6989872 -5.179536 22.171043 13.116658 18.539566 -1.7365046 28.573141 -5.1798944 8.411648 -28.273397 6.3237762 -3.4676454 17.488947 13.615709	Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0) is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2-OH-24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)(1-).
135398614	1.6918321 9.671034 -0.67512363 -0.06853369 2.7728708 -11.421903 -3.2037024 7.1599455 6.046178 3.4849198 4.664456 -7.9109497 -1.7070341 10.30933 3.0211313 -0.29658356 2.9894836 0.5858655 -16.460009 7.2644663 -7.2735915 -6.7720356 -10.344923 -3.4454932 -7.0641985 0.4989972 -2.0417078 6.3495064 -0.5101162 -5.609594 1.0645138 1.3894243 3.266613 3.1926024 9.445255 0.8369147 1.8197281 5.4597816 0.60706747 -3.5161257 -4.886421 1.9607946 -1.007879 -1.7748859 -6.081091 0.09372239 3.5391204 0.6986073 0.6971603 2.9807715 7.2136445 -3.2659616 4.8444858 4.860471 5.939209 -3.5183637 -1.5638067 -2.3573916 -5.786021 -4.0189233 0.50944865 -2.568774 3.7413743 5.7001343 -4.154798 -0.5461922 -0.044384226 2.3674872 1.9800535 0.3091496 -0.4121021 2.4469485 -6.858429 1.5770628 -0.124012455 0.7965557 -7.797808 6.3684716 2.9147184 3.8591652 -1.483181 -4.118356 2.3585973 4.4558125 -2.2924957 -0.351616 8.407794 1.1845025 5.914726 -6.038245 -2.3620071 -1.4423248 1.9707773 -0.9646339 -3.506548 0.6536503 4.5850644 -0.8604708 -0.46829158 -2.4276202 0.7101568 1.0833523 -8.415537 -0.9630502 5.307637 -1.9233389 3.1277843 -1.6374187 1.0917991 8.174895 -4.7118535 -2.3174932 -0.44615817 -1.5352094 8.626758 -3.647063 0.3612951 0.4779256 8.773131 4.736503 7.2049413 -0.67340595 -14.210735 -0.7153805 6.7373857 -7.795852 12.60121 4.8362207 -0.93074274 6.918731 3.8257935 1.9876875 -9.936882 8.366437 14.956294 2.212812 6.6467695 -1.8704989 9.081677 10.79376 1.2587954 -1.6033754 2.3092704 6.5538654 11.550954 -4.7201014 -3.7315917 11.418746 -10.052543 1.7693105 8.128761 1.9050853 -14.307381 -1.0594556 -2.2595148 1.8777927 10.9932995 7.0006766 7.847129 -5.4114757 -4.6194 -0.31236756 -12.636269 -2.226034 1.3576341 -8.02458 15.43055 3.8096695 -4.7282534 -2.977727 1.9326985 0.30423325 8.308487 -5.020981 1.7329694 -1.9999075 5.863829 1.7742608 4.06675 3.947441 -0.7208969 0.019644387 -1.0681535 -2.262163 7.714514 -3.201776 -0.15065423 -2.3318357 -0.9576985 -3.8071706 9.390858 2.261319 0.6320801 -2.2099075 -3.3312964 4.360861 -0.70522445 -3.8080444 -2.8208277 -0.51354325 0.72514397 -5.1956005 5.8811235 5.7114573 3.0172157 3.607723 1.5414966 -4.703215 4.8814793 6.760836 4.43407 3.3893955 -1.2565433 4.991437 0.8016491 6.1624227 1.3993998 4.015587 1.2033786 -3.029351 -2.1215127 -10.434334 -3.2548041 1.5011165 -5.21659 -6.828172 -2.6278036 -3.3391693 2.7013855 -4.3997416 -1.3854609 4.0207787 0.5631061 1.0389807 -2.0659704 0.23464128 6.288009 -0.4150655 -0.44769278 -3.2573783 0.32986808 -5.380466 -4.808808 -0.4599464 4.892049 -1.1112324 0.8331338 -2.619166 -0.96161366 -2.2516594 5.2554274 4.2626133 1.7768636 -0.12261546 -0.7658904 5.260338 -0.36813873 -11.576307 -3.3769658 -1.4417336 -3.87341 -2.5269027 -2.387548 2.7655408 -0.8888951 -2.7961779 2.5849395 0.0646843 0.5585891 -0.18621211 1.65977 3.7912781 3.5427516 -2.4276092 10.4993 2.2156365 2.9686992 -5.925657 -0.9788866 0.35382116 2.538515 -5.6151786 -2.7611074 0.80070156 3.0888875 -8.620173 -1.3622676 -4.058377 3.3582702 -3.1292315 1.7349234 -3.0266376 7.670954 -3.371896 0.3922779 -4.8312173 -2.427722 1.2637063 1.0609635 3.4311495	2'-deoxyinosine-5'-monophosphate is a deoxyinosine phosphate that is 5'-inosinic acid in which the hydroxy group at position 2' by a hydrogen atom. It has a role as an Escherichia coli metabolite, a human metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate and a deoxyinosine phosphate. It derives from an IMP. It is a conjugate acid of a 2'-deoxyinosine 5'-phosphate(2-).
5460712	-6.436692 3.77085 -2.754532 -2.7371333 1.835294 -12.73498 -11.609338 6.763572 -6.183435 5.2203465 9.807856 -11.763965 2.172891 11.714442 11.832048 -1.3927352 4.8980575 1.7289556 -14.165017 5.3746433 -9.664295 -2.610882 6.1399937 -8.31025 5.7636824 0.73999834 -6.591869 11.705334 -6.2761297 -7.6308513 -2.9239292 -4.710014 6.7315025 5.32582 -5.4327226 5.6992807 3.1407962 1.9232711 1.7295218 1.5583549 -4.418888 4.7927823 2.2557688 -9.333035 2.087743 -2.8653138 17.32124 -8.430325 -1.0717243 5.5118737 8.2771635 -1.2988869 5.336811 3.7537065 -4.1866755 -1.2058246 -11.685729 -6.465121 -7.947233 1.4466144 -4.633457 0.21485189 -2.1869936 -0.28205052 -3.6484003 -1.298378 -1.7070416 0.93919855 -2.0428805 4.034869 2.3875866 4.4646487 -0.5285682 1.702416 -5.2799087 -0.90297675 -6.569953 11.865128 11.3637705 12.351282 7.0358043 -2.551622 2.677702 -3.9007769 -2.2198048 0.6066753 0.6818285 -4.602491 11.330242 -4.8350863 -3.2466862 -13.183335 -4.6789837 0.24456489 2.5359297 1.6123543 -0.17551765 1.1306437 -11.822958 2.213275 -10.612502 -8.075103 -4.837658 -1.2857066 3.7780738 -0.6776071 2.0263526 -12.181727 5.0004873 -0.88039064 -5.125005 -4.1563854 -4.850669 -2.0585406 13.013513 -5.0071115 3.5160735 -1.3962684 2.2592163 11.446954 2.8489087 -3.0371125 -7.077893 -3.516403 15.657309 -9.590167 4.158007 13.360194 -1.4135029 0.3476684 5.7635784 2.59704 -11.037685 -4.750327 12.319822 7.719855 -6.2481794 -11.802248 -3.4319193 11.112335 -6.1881204 -1.8719052 -2.2966115 7.5097857 14.517532 -5.64129 -1.9796594 -1.5923858 -11.381711 3.2197747 18.210064 -9.551248 -21.92151 3.111869 -5.319875 1.6905622 3.1188269 -3.3538027 -2.471073 -14.435719 2.0062675 -4.5551033 -6.2512407 -3.8986826 12.247013 -5.1055484 10.591925 3.9400725 -3.0906084 -8.318981 -1.5573968 -6.495637 8.722605 -2.3998365 8.66582 -6.695712 5.0559306 -2.3760023 -9.934847 1.473832 14.641501 -0.39107308 -10.006272 -2.707629 8.027146 2.122063 -13.760157 5.1062856 -7.5530405 1.3616443 14.443841 -7.7081604 -1.6086891 -1.525558 -11.162697 -6.23944 5.8238797 -0.31504512 -5.7721043 -5.5060787 6.06559 -18.030188 4.996298 3.3407824 -2.7410192 4.962543 0.54959303 -5.0945477 10.629195 7.041048 -2.2462208 13.3931675 0.76522505 3.546261 9.951645 3.8382633 -2.2091596 7.2078214 -4.231974 -4.1367126 5.837938 -16.15517 -13.819868 -10.835701 -10.190109 1.9252734 11.492334 -3.6042712 4.593203 -8.62893 5.350606 19.61994 5.2810116 -6.5035443 -7.1399584 -0.26720336 -4.4891934 4.8687873 8.22754 -2.3722944 1.0071181 -10.223153 -7.44407 -0.2142942 -3.262449 -1.6581876 7.4974813 1.3052121 -11.119736 4.3902264 3.6101952 11.578018 11.127981 -3.6990728 -10.553004 1.8779935 6.3820963 -3.5907633 2.2964532 -13.763983 -1.8514566 -5.347311 -8.079297 10.561273 -13.515728 0.21035671 -5.8228564 0.29921895 0.96392524 10.562231 4.729794 -5.5088353 3.0969822 17.477688 19.105331 -6.9134674 6.474541 12.26223 1.8277118 -1.5868759 -11.984244 -14.113716 -6.538612 14.620998 7.3369536 -6.7747893 8.393301 -3.8266673 9.282931 -1.1790503 2.0633142 1.9122772 9.030621 -3.9441826 4.659344 -5.898216 1.4067777 -1.3018837 1.9547095 5.448152	Heptacene is an acene that consists of seven ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of heptacenes.
21151226	5.9137344 6.616696 -1.6825964 -2.4372957 -5.8709273 -7.0381722 -4.052488 -0.7679587 2.4103112 8.520529 5.897915 -4.374975 -2.70127 8.795146 0.22131187 1.6909934 12.559122 -1.706108 -9.966476 6.7769723 -5.3595405 -9.456258 -9.702403 -1.1104796 -8.802112 1.5593051 2.3410811 14.29789 -0.17715642 -4.317675 0.6839605 0.46591035 -0.33553892 6.9221854 12.304383 0.49964964 -1.778325 5.402578 -4.207592 0.9033621 -6.721482 2.9578164 11.034262 0.33515912 -1.3662171 -1.4558179 3.0756903 -1.0513088 -4.917623 5.761167 6.7861667 -4.703891 4.7430043 -0.7854474 3.0131564 7.292156 -1.1166264 6.99545 -2.3838623 0.04644093 5.9427733 -4.613301 -3.0645816 10.373086 -4.968457 -1.6658038 2.76956 4.8604794 3.5819728 -5.008081 -3.743907 4.589186 -4.1258698 -0.30588096 5.209496 -5.5996757 -3.8941202 9.551095 4.3256316 4.9352813 -5.037031 -4.779447 -0.83002234 7.6660023 2.8866658 -7.4096785 3.9372435 -3.5840237 11.134508 -5.1397915 4.98967 -0.92425764 -3.4987338 3.3849134 -4.2891855 4.483465 -0.39077288 -0.7288408 -4.7290287 -3.2066202 2.1376553 -7.9099865 -10.332888 -1.0524566 7.226107 3.8103151 -8.129083 -7.1952395 -5.07925 8.580473 -8.456511 1.8572614 6.1087084 -0.04244353 8.989902 -7.0201154 -0.8986895 0.9078395 5.9593034 7.535999 2.0517986 3.1711624 -5.276705 -4.1046305 7.930209 -10.926709 10.126473 5.0465355 -5.235143 8.623544 3.4323442 2.3356507 -11.273194 4.398663 10.902479 2.5823185 7.371537 2.9497933 9.685259 8.599522 -4.939697 -0.2288909 1.16421 6.205246 1.4198154 -4.2879496 -7.2557707 7.8324366 -4.6642504 0.6442147 -2.5759206 0.5438586 -6.3613954 0.67262846 5.2639275 -1.1659644 8.00983 3.8402767 6.8581333 -3.976229 -10.035852 2.0340571 -7.2819343 -3.131303 -10.534496 -3.9699442 10.653238 2.342491 -7.1226487 -3.4102812 -1.3319457 3.9196699 3.2282934 -0.2143344 -3.3003292 -2.0305364 1.636674 9.212552 -1.8465133 3.2156231 -2.4375467 4.8331614 -8.284914 1.3583102 4.7564173 -0.9721861 -0.5893499 -1.5347835 2.4983306 1.8099895 7.9920716 6.9609976 6.6144567 -5.457969 1.1581876 4.583178 8.214127 0.89888835 2.0631645 3.5096269 2.76906 0.5135616 6.3263583 8.033256 6.5106287 5.702453 3.2341313 0.57186466 2.6372185 7.5604873 1.1561325 -0.7593471 -4.3047657 -6.3335485 3.406806 2.3813803 0.7523753 -5.7392435 -0.5900856 0.95858085 3.8268185 -3.741619 -3.8972464 2.5633903 -0.054815084 -6.2838163 -3.2440195 1.264006 -1.2771043 4.842739 -0.75660104 -2.1496289 3.9560876 0.2173357 0.78164303 3.8128648 3.4228046 0.2778105 -1.920073 -7.95608 -5.404113 -2.7893193 -4.507919 2.258522 -4.465742 -2.0355241 -1.1921852 5.703748 -1.8730996 -3.5540943 4.3012886 0.6498294 -2.4830396 3.3563254 0.710072 6.2153325 5.7485437 -5.1520977 0.7395002 2.2029529 -7.076007 -0.78056645 -3.8966901 -0.79789394 -6.2962976 -4.601582 2.6313028 -2.0215302 6.0250373 -1.6500561 -2.3471231 -0.014330938 -3.8430383 5.902148 7.9858723 0.27504608 -2.040201 -3.7335582 -2.6932406 -6.0996532 -9.958029 -3.9899979 -0.62387526 0.33134615 0.48570517 -8.944602 -10.729659 -1.955031 10.4026 4.355737 2.294853 -4.458363 13.410551 1.196609 -3.102653 -10.626582 2.752632 -3.6839347 3.1639116 6.2188973	5beta-dihydroaldosterone is a 3-oxo-5beta-steroid formed from aldosterone by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 18-oxo steroid, a 20-oxo steroid, a steroid aldehyde, a 3-oxo-5beta-steroid and a primary alpha-hydroxy ketone. It derives from an aldosterone. It derives from a hydride of a pregnane.
88064	-1.0887372 1.2500788 -0.5762534 -2.5549917 -1.7278275 -3.636165 0.7620662 0.62936014 -0.3837256 0.14063832 1.7684793 -2.2437704 0.29804948 -0.8734457 -0.2609562 -1.2184765 -0.16992208 -1.2571598 -3.0758214 1.823738 -2.1211503 -2.7289424 -1.0900668 -2.340634 -1.2521873 -0.6699593 1.7812027 1.7118168 -0.6987751 -2.7611883 0.62857574 -1.4836699 0.52086407 3.0189896 1.681707 2.6787353 -0.021437712 1.398931 0.73601913 2.5525656 -0.38024068 1.2972655 -0.71045315 -0.9338889 -2.742136 -0.22499499 0.41804427 1.080275 -0.5367562 2.9746609 2.3260467 0.38873982 0.39805633 2.0114126 2.7211936 0.08360188 1.0033234 1.1719012 -0.1275227 -0.9668014 0.40032542 -1.5236859 2.4849818 2.3052251 -3.3590047 2.294265 2.5846002 1.1829457 0.6110563 0.33790112 0.6530598 2.1614814 -3.689815 -0.61006606 -1.8367859 -0.857391 -3.1641681 -0.008569613 0.52781105 2.3038676 -3.1953392 -1.6227696 -1.424884 2.3346157 1.9185638 -2.5914385 -0.90032256 1.188419 2.207398 0.3875175 -0.9071802 0.17375225 -0.38603625 3.01818 -0.42572004 1.0653173 1.2340587 -0.1424202 -1.5319595 -0.35189167 1.2784674 -0.33010435 -1.8117832 -1.4631822 -0.5221976 -1.2726533 -2.6170912 -0.41087937 -0.759335 1.8440918 -1.7026476 -1.7426248 -2.427997 0.18537627 0.35304612 -1.3600585 0.9511143 2.8852222 0.60222244 2.495843 0.33326405 0.4605385 -0.55440664 -0.7261279 1.1625818 -2.2999988 4.520347 3.549549 -1.0864555 1.0254196 2.5038772 1.5022433 -4.0831895 3.1681907 2.3948278 -0.20862114 -0.95182353 0.12307711 6.147167 1.0608182 -0.79616857 -0.98512673 -0.36398995 2.1269622 3.6026852 -4.84858 -1.2358859 2.000574 -1.8494954 -0.19719248 -0.32913178 -0.63911754 -3.0152807 1.7862108 0.8489995 -0.668149 2.5943635 1.0709596 3.04393 -1.3526791 -3.9060915 0.02275917 -1.1099373 -2.1209583 -0.047325127 -2.143808 4.1023607 2.2147493 -2.8979845 0.13640895 0.16744979 2.6116877 1.3802471 1.2158356 -0.7876076 -1.5746906 4.8158216 4.654885 -3.2821 -3.7598865 1.5041003 -0.96510196 -2.2948353 2.1055174 1.5854617 1.1746378 -1.8055809 0.83468896 0.98749954 1.5479896 2.7144818 2.1138215 1.589733 -1.8336366 0.03267862 -0.34004426 1.8056049 0.94693464 0.94758236 -0.2444329 -2.037422 -0.31168377 0.46548975 2.6852815 -1.24027 -0.32451665 2.380231 0.9070833 1.2396841 1.4099036 0.4504404 -0.6646784 -0.35253415 -0.49093592 1.2868392 1.5441388 -2.183545 -0.56512517 1.9039291 0.75262475 -0.16993073 1.8607208 -2.5160356 1.7163544 -2.6257234 0.5419296 -1.299106 2.43119 -2.2543144 2.0725908 0.4325618 1.3323917 -3.1095276 -1.1162494 1.3848761 0.97968525 0.69205076 -0.059885655 -1.9225339 -0.21035913 0.7835539 1.5001717 0.089764565 -0.48546606 0.51250684 -1.5289363 -0.37638864 -0.41229758 -2.015297 0.067916974 2.6582553 1.1131805 -0.14071077 1.3355957 -1.1242609 -0.35708717 1.9546593 -0.66151 1.0136824 0.40698388 0.18853779 -2.1268992 -0.87510085 -0.09640871 -0.3198194 0.741696 1.1654207 1.3075087 2.116906 -1.8679001 -0.31565243 -0.58389187 1.338672 2.440106 2.0992937 -0.28762418 -0.44042975 0.41775614 -0.5996164 0.10921928 -2.7909942 1.3217871 1.0853927 1.3626754 2.3410482 -0.8547355 0.25048774 0.37043124 1.7271134 -0.20358478 4.340833 -1.7740017 2.7591476 -2.443597 -1.5360081 -3.6695058 -1.1306165 -0.38969114 2.3250458 1.0167165	N-acetyl-L-alanine is an N-acetyl-L-amino acid that is L-alanine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a L-alanine derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-alaninate.
5280893	4.507137 7.7256956 1.0878918 -6.1122136 -1.5587989 -7.5562153 -4.9144583 2.473947 -9.089641 7.002819 11.510799 -7.8413672 4.5802565 3.1634614 2.2045956 -4.5327744 5.015848 5.1888976 -12.465457 3.9842722 -2.746904 -3.2329764 -0.7126223 -10.031843 -5.296492 5.723736 3.8001041 12.844077 -6.1258535 -6.4896717 -1.6604779 -4.734538 -3.2636018 5.7429857 12.468863 8.060196 -0.73709893 8.485799 -0.0671988 5.9967737 1.1016325 -7.8001895 -0.95554554 -1.1861333 -8.810473 2.885884 -0.8442992 1.4087243 -2.7281318 3.197855 7.193648 5.578593 5.774683 6.080183 2.0087683 -4.7740226 -1.7315794 0.9285457 1.7201731 -4.9164076 0.562736 -9.473206 -0.7354711 11.432313 2.6910987 0.17616236 2.0096176 0.16053905 5.424297 -9.46588 5.6739254 -1.0069281 -5.818984 2.4157054 -1.3638477 2.1836278 -5.3732095 8.383052 3.1170635 3.8992507 -4.5521855 -0.51743424 1.826509 10.932114 2.125442 -1.8389566 -2.5400243 0.15830009 10.09111 -6.605894 2.8908212 3.4245403 7.629385 -2.0163326 -1.7004833 0.07498136 -0.8678157 -0.11853407 1.2147002 3.306359 4.1253843 1.384805 -6.049857 -2.3469634 -6.7904673 6.5862465 -2.2734299 1.0732051 4.36341 8.069258 -6.1046786 0.68144923 -11.22671 -4.896296 -1.414534 1.5837264 -6.763817 6.939609 5.9254675 9.762156 13.4782295 0.88945645 2.245557 1.0019343 8.057019 -18.04045 9.060628 12.157854 -5.1471477 8.663942 9.61619 -6.496685 -4.3456697 2.5169764 7.8384 -5.4654202 2.3618987 1.3222277 12.739658 3.6141162 -3.941423 0.7497256 4.1422863 5.4637637 9.330562 -14.784789 -4.8854184 8.640636 -6.742565 -0.73527807 -0.8501194 -1.9819499 -9.578572 2.8512545 -1.4078643 1.4084245 0.3225374 9.49669 14.362138 -2.0409217 -11.219641 6.48422 -0.9325022 -5.542142 8.20223 0.4429904 4.19155 10.213362 -3.8255591 5.320236 0.40407416 9.094106 -1.5097615 3.6800516 -1.9820076 2.7992575 13.897417 4.0651712 -7.598689 -6.323629 2.236021 1.8107748 -7.0850983 -0.4001456 7.360149 4.0234466 -5.5068336 -1.9062018 4.5263615 7.113097 3.8232722 11.638717 1.6229806 -3.3813298 2.5912664 6.444326 7.3816586 4.0616984 6.869021 1.7209133 -0.78198564 2.0723186 2.3782077 0.43924016 3.9981039 -5.00462 1.0951189 -5.110658 3.6937244 -2.2620034 -2.964855 2.8858125 6.1283927 -9.706158 4.3260984 -3.8473797 -0.3103341 -6.803405 6.8064713 -4.0699496 -3.4568262 9.343804 -5.3825636 4.6280894 -15.548534 4.08695 -8.225556 0.48988205 -4.5574613 6.132534 5.2662444 2.148515 -0.883682 -5.353788 3.0729916 -1.038839 9.133571 -3.6304936 -8.324361 -7.402378 -2.9507992 -1.5299914 1.2914721 -3.1097767 0.16401348 4.765999 -2.177143 -0.97214437 -4.5965066 9.614709 8.689978 2.029991 -1.4910166 2.086726 3.6747117 -5.1915455 9.758863 -1.9178406 -8.857034 -4.8308578 4.749732 -6.263972 -3.208852 -3.5483425 3.1059582 2.9311817 8.422622 -3.8586082 8.244048 -3.1381886 -5.5325274 -2.0706127 1.0462666 2.8911088 -0.6846317 12.070369 -1.055377 2.0950792 6.39113 -5.1648355 -7.882147 5.985169 -3.7356062 1.4610566 7.9139304 6.522126 0.9165798 -3.450498 8.006752 6.403327 5.9736795 1.875769 5.3265557 -1.4377383 2.462513 -2.3802426 1.9346087 1.5841895 3.5862885 2.6969612	15(S)-HPETE is the (S)-enantiomer of 15-HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of a 15(S)-HPETE(1-). It is an enantiomer of a 15(R)-HPETE.
11687449	-3.1367679 5.2001753 -2.3457556 -1.6116962 0.455658 -5.643842 -8.1134405 2.9141645 -1.4878724 2.232941 6.0107117 -7.450228 -0.58539104 11.252975 4.128045 -1.7589 3.570006 1.519808 -10.393979 4.2759814 -4.5233407 -0.28131253 -0.6168127 -4.0156384 -0.8398328 -1.4692881 -1.9336658 6.5913634 -1.4863203 -3.959782 0.055571526 -0.51779956 3.815198 2.6817544 0.19109267 2.7643094 2.2202067 2.0732827 0.8384335 -1.3976172 -0.88557756 3.5461707 0.20183283 -4.065099 -1.3769647 -2.9141207 7.2082887 -3.7045622 1.2049291 0.9172237 5.842859 -1.2845131 2.542209 3.781571 -2.8732128 -1.3933287 -3.020652 -5.6078978 -5.4555607 -1.8568406 -1.8520144 0.73714125 -1.4031465 1.4786739 -2.332497 -0.06499994 -0.897018 1.2522912 -1.0876539 3.0670412 -0.39017212 0.6410511 -1.4899981 0.4744377 -1.6725488 -0.74975336 -3.9331849 6.884287 6.0729656 7.2532754 1.5289747 -4.128946 1.5457859 0.99952 -2.2014513 0.007790655 0.74404776 -2.4447763 6.88251 -3.5539076 -2.1550324 -6.0614796 0.73610884 -0.32273924 1.2009205 2.0135112 -0.6141451 0.3399038 -4.507749 -0.19496883 -3.7466779 -3.5107217 -4.931253 -1.412493 3.347581 0.81673265 2.5266604 -4.773922 0.96032053 2.6533267 -1.894426 -3.7020404 -4.4633303 -2.9765322 7.2848268 -3.1355052 3.5171556 1.4018112 3.010379 4.19821 2.65466 -1.9086211 -6.586634 -0.5023553 7.417063 -5.594457 6.393676 4.692435 -0.052509338 2.0562298 4.308879 1.2238694 -7.549955 1.6191715 8.44736 3.403515 -1.4296223 -4.622151 0.63467103 7.14945 -2.3152125 -0.85989475 -0.23297703 4.4299984 8.791856 -4.618946 -2.1983578 2.0822258 -5.8675494 0.84879524 9.168894 -3.4233327 -12.603981 1.6941135 -2.1016345 0.14721382 3.7560968 0.19573833 1.3998837 -7.0927496 -1.0828296 -0.6296211 -5.975935 -2.5184503 5.3786836 -5.2859244 9.863151 3.8244245 -2.7668982 -3.462795 -0.6531149 -2.4761767 7.299977 -2.351589 4.2472253 -3.4312844 2.2682352 -0.69767123 -3.5853944 1.1290355 6.439192 -1.165114 -2.7695808 -2.2390785 4.617156 -1.8070736 -5.8052754 3.5158837 -1.9634364 -0.7043695 7.266935 -3.467252 -0.14902169 -2.7522423 -4.4562697 -1.4351053 0.7454538 -2.7105188 -1.1757084 -1.4030577 3.5199351 -6.7389884 1.3525374 2.4980009 0.68647534 3.447033 0.38946933 -3.1609762 7.4230742 2.548612 -0.37825242 6.7697067 1.7760097 4.6071672 4.273689 2.3028703 -1.2680864 4.2692776 -2.0944188 -2.34146 3.0300007 -11.364539 -5.418887 -3.7659054 -6.0442176 -0.43055838 6.9966445 -3.8395994 1.4711717 -4.9220066 1.1528791 8.293944 1.7837133 -2.1396353 -2.9633675 0.25660703 -2.0335855 0.47745633 2.0637484 -0.8883142 0.7188456 -7.270895 -4.4639735 -0.16473185 0.49589714 -1.5237792 3.9548695 0.7704842 -4.2385035 1.12734 2.9933817 4.5315137 6.183776 -1.6141657 -4.6596675 0.46053842 1.661222 -4.6064644 0.44798237 -6.265664 -1.3705585 -3.3003628 -6.456881 5.7352242 -6.119612 -0.3813311 -3.9406614 0.6260325 -0.4023679 4.524524 3.760847 -2.5257006 1.452621 7.6138306 10.767037 -3.8003302 4.09922 4.153058 -0.57280135 -1.4379959 -6.7982397 -7.22857 -5.652287 5.884037 3.589417 -2.8462882 4.35506 -1.3233926 3.0702648 -1.2568761 1.3994977 2.021612 6.7394614 -4.3804846 2.2746134 -2.3119843 0.18637294 0.98909235 0.3881774 3.4899619	Drymaritin is an indole alkaloid that is canthin-6-one substituted by a methoxy group at position 4. Isolated from the whole plants of Drymaria diandra, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an enol ether, an enone and an organic heterotetracyclic compound. It derives from a canthin-6-one.
57339279	1.8693359 2.9563155 -0.10906306 -1.1149491 -2.0809445 -5.41762 -3.1057265 1.8752013 -0.54515445 5.5548906 0.7531669 -2.3503835 0.75361097 1.985674 2.078871 -1.6455753 1.4307859 -0.3672921 -3.809292 3.0744805 -4.258536 -6.4847007 -3.8876748 -2.8945475 -1.3203319 2.2579744 1.4226656 4.2608194 -1.1442591 -4.678321 -2.5587876 -2.7154162 1.0602416 2.802249 2.565878 1.6740817 0.017604452 3.3895464 -0.7317004 4.6126647 -2.907158 1.3194767 5.2264786 0.10476069 -1.1165133 -0.38359094 1.3907838 -1.1824803 -2.573542 2.2088277 5.4035225 -0.9770206 4.4479837 1.2560942 2.6760793 1.3985656 0.34350792 -0.98627454 -0.462901 -0.09834342 3.3581185 -2.7557666 -1.4906348 1.5858983 -2.4068353 0.7095058 0.6163765 1.5282286 0.38839528 -0.47332746 1.457407 3.6511443 -3.6183248 -1.117668 -0.37335336 -2.780314 -2.0041666 0.6892946 0.50159967 2.3761556 -1.4741224 -3.9053733 0.5092421 1.6290121 2.1959064 -2.7051096 1.0622808 0.6039403 1.9616989 -0.6307432 0.1363773 0.63158387 0.36166546 2.1034963 -0.6689676 1.3988159 0.8775958 -1.2281301 -3.8797078 -2.4273539 0.24210864 -2.8143663 -4.022475 -2.1039934 1.5321553 -1.246451 -1.1862845 -2.8694131 0.081181526 2.286117 -1.7607354 -1.0810229 -1.8837818 0.7851279 3.1620915 -0.7877178 2.7670224 0.27662235 2.570393 2.0791137 2.5692606 -1.7876301 -2.4668748 -1.3715123 2.2140446 -4.255242 4.5515785 3.211247 -1.1659274 2.6051822 4.068753 1.7098467 -4.334824 1.964534 4.3254642 2.1154814 0.8381877 0.04998286 3.8965688 2.388864 -0.4025098 0.05112289 -0.5599799 3.2889068 4.9685335 -4.324573 -0.9358628 1.5862855 -1.6492996 1.6947163 1.6195054 -1.9214705 -4.5671997 -0.7737041 0.04849668 0.51580095 5.274534 2.1922526 2.8494298 -1.2153869 -4.706797 1.3166708 -1.9126811 -2.8329632 0.4776644 -3.6274548 4.517247 1.7952585 -4.249783 -0.16124658 0.06722383 2.2922215 2.5275085 0.49036038 1.49756 -0.6482452 1.7614111 3.2727838 0.12662385 -1.1086218 3.026614 1.002117 -3.4088616 -1.1549523 2.1632667 -1.676743 -4.813524 1.384029 -0.03958699 1.2322631 4.3940177 3.127736 1.4146333 -0.1518886 -2.8493848 1.2315452 3.2872183 1.3389096 0.3372404 0.14651288 -2.4024265 -4.097053 1.7736502 3.7114623 -0.36803395 0.41070664 2.5261934 -0.848107 2.6268783 3.4509234 0.3780503 1.9889518 0.08208543 -1.2856789 2.5877721 -0.12927277 -3.6933787 -1.4058526 1.3357455 -2.5944257 1.7933912 -0.4682644 -2.4256067 1.4864469 -3.443693 -1.7998952 0.01851689 0.6198615 -0.60927373 0.40321398 1.3505707 2.8144457 0.8349887 -2.7060537 0.83457106 0.46348 3.2462938 -1.3817954 -1.0357167 -2.940653 -0.18377903 -0.8591642 -2.317756 0.27678284 -0.28146285 -3.0461254 -0.042233944 1.1771667 -2.688825 -2.2227662 2.6896896 3.092713 -1.5539566 1.4666034 0.37561494 1.6197377 3.864358 -3.0441134 0.67813176 -1.7913111 -1.7170651 -2.422618 -2.0710633 -1.0597686 -3.587974 -0.9327215 1.2884041 -1.0742699 1.2917757 -0.03483495 -0.69882774 1.9823006 0.42980707 4.098708 3.0411162 -2.305084 1.2018331 -0.22560881 -1.5212379 -1.2086792 -3.0394566 -0.26151806 -0.5046793 0.118276134 2.1482797 -2.6161075 -0.7590326 1.0320252 1.4000281 0.9658933 3.255635 0.19903877 3.9918258 -0.60773003 -0.6926949 -3.8006353 2.4084513 -0.9490097 2.1839676 2.8535278	3,4-dihydro-4-hydroxyphenylpyruvate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3,4-dihydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a 3,4-dihydro-4-hydroxyphenylpyruvic acid.
11707110	-2.8685486 7.876089 -7.9049516 -6.4879565 -0.89016736 -7.834119 -9.1574135 7.333296 -0.2290574 1.00215 7.6171985 -11.261062 -0.7778271 16.933771 1.8451033 -5.3141456 10.56419 0.5481963 -15.742454 9.092687 -9.730791 -3.944005 -4.5918264 -7.6916733 -0.7087236 -4.172885 2.6598597 10.638941 -2.8662093 -7.41337 0.5055503 -0.4795177 6.21033 8.24351 1.9256632 7.943045 6.4825006 2.2270803 -0.6752963 -0.58485866 -2.2550464 4.1584406 2.4102411 -6.414603 -3.8673341 -0.35586202 12.369861 -6.4649262 0.24619237 3.542159 11.956469 0.54635036 4.7332783 7.7363424 -4.5545454 -1.1887474 -1.5305108 -6.896816 -9.07289 -4.19152 4.7805142 0.6518657 -0.29129538 1.3903537 -6.1088605 5.063776 1.730536 5.4720864 -1.7991424 5.0419607 2.1251128 0.1694318 -5.311465 -1.2881682 -5.6169386 -4.15411 -4.318953 8.431582 15.692776 11.58241 -1.1446633 -7.9209633 0.043887928 5.9212093 -0.18402916 -5.2015195 2.897902 -1.1172568 14.264674 -8.089937 -5.966062 -7.985867 -0.38591275 2.6868682 -1.8426187 7.0734816 3.1858714 -1.6336646 -9.060559 4.25159 -1.4069122 -8.272393 -11.726232 -0.38455725 4.6013737 0.6121119 0.97351575 -4.5601916 -3.0604382 6.841617 -7.098096 -2.246285 -2.6099951 -4.239606 10.213758 -9.014286 3.7032692 4.3749986 5.0865564 11.130943 4.1663527 -5.336248 -8.881867 -2.279398 10.739921 -7.7278795 14.572756 8.318625 -2.336331 6.1390367 10.542947 2.4221282 -17.4453 6.9079137 16.99929 3.916631 0.9248002 -5.133073 6.649831 13.487887 -1.8505944 -4.048783 -0.4188093 7.714362 14.595612 -9.05041 -6.661641 9.731459 -8.832042 -1.223843 11.134132 -6.940293 -19.064749 3.986281 -2.9792037 -5.6954803 8.767185 2.7510772 1.092788 -9.709289 -4.6227436 -1.8846833 -14.905874 -4.289801 5.8019533 -12.216187 17.779324 5.842464 -6.8903975 -6.617552 -2.3018217 -2.6065736 15.672949 -3.763369 5.1919074 -6.215922 6.6521235 3.929534 -6.409082 4.5935087 11.474074 0.05828215 -5.125716 -0.9639374 7.036336 -2.9848113 -8.687462 7.7152295 0.32836115 1.2333665 14.730105 -2.3702612 0.7027202 -4.6895356 -6.0623264 -2.5247984 0.32616663 -4.3739047 -0.9365817 1.055047 4.940308 -12.720811 0.54719394 3.0975254 -1.1848805 7.254828 2.661227 -6.3701296 10.403243 4.9947963 -1.3477074 11.79136 3.3689175 10.132665 8.077555 3.621016 -2.4047954 4.9304624 -7.565869 -2.4623842 5.458178 -14.015084 -12.872658 -4.5341763 -8.566005 -0.47630402 9.861131 -7.506754 2.175129 -5.478583 -0.14140067 12.848074 2.7840998 -4.205356 -2.6710794 0.6245552 -3.0253108 2.4494107 3.060801 -0.6952007 1.3396821 -12.673678 -9.464927 0.09916246 0.43852925 -2.0132704 9.080376 3.391786 -9.376973 2.2253337 6.909885 10.41296 12.10292 0.22884324 -12.760579 0.43073168 8.162336 -8.0708475 5.1697173 -9.882547 -2.010769 -5.433118 -7.9809628 6.103858 -12.964364 0.027746752 -1.5680554 3.6231477 2.953326 5.572544 8.573453 -3.7442214 2.3222997 13.548054 16.700346 -7.6625156 4.1301126 5.4574895 -0.79698455 -2.9905126 -15.691952 -7.1645823 -8.840364 10.01138 6.258349 -5.651034 0.4224581 -1.0661689 6.3093276 -0.79756427 4.109179 -2.4669738 15.870362 -8.116545 2.5726295 -11.757942 1.6344509 4.663949 2.159091 5.215552	Trametinib is a pyridopyrimidine that is used (as its dimethyl sulfoxide addition compound) for the treatment of patients with unresectable or metastatic melanoma with BRAF V600E or V600K mutations, and who have not received prior BRAF inhibitor treatment. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an anticoronaviral agent. It is a pyridopyrimidine, an organofluorine compound, an organoiodine compound, a member of acetamides, a ring assembly, a member of cyclopropanes and an aromatic amine.
79532	0.4683752 -0.0697411 -0.350643 -1.8748935 -2.0113428 0.16232964 -0.11723772 0.8108721 -1.7191887 1.5492011 2.6392455 -2.3283887 0.70520425 1.4134561 -0.16245854 -1.2653302 2.4619317 -1.0448678 -3.8306556 0.7046275 -2.8910112 -1.4790944 -0.24801078 -2.9588299 -2.8022327 -0.32279798 1.3896089 4.404234 -1.9229187 -1.3681104 1.3196001 -0.0107889995 0.35215378 4.5651565 2.4856193 2.4542294 1.252421 0.17446905 -1.3507783 1.0491022 0.11278361 -0.29317957 -1.4621761 -2.5198205 -1.9367731 -0.9521536 2.6824772 -0.57616657 0.6035223 2.940948 1.658054 0.6858118 1.4217564 0.23320185 1.0987132 2.2224503 2.1030228 -0.26629454 -0.36144418 -2.2968352 1.1821742 -2.847252 3.2848074 3.6934955 -0.402224 -0.52839357 2.4828608 1.6102052 -0.060344823 0.70722044 -1.0206656 2.6262622 -4.60547 0.9680915 -0.44987833 0.4821477 -1.8194357 0.73569167 2.054457 2.2002063 -1.318476 1.547963 -0.369274 2.7740722 1.1611054 -2.2945986 1.1993405 0.37737587 4.054958 -0.5139247 -2.132412 -1.30674 0.3968041 1.708994 0.14554942 2.852619 1.1342845 2.530341 0.7443585 2.3304179 1.4457318 0.077546015 0.82234025 0.42643476 -0.69627005 -0.7558994 -1.9126785 1.5803835 0.6604551 3.0466151 -2.7871892 -3.0376859 -3.8458133 -1.203258 -0.6576982 -0.50334173 0.51680315 1.2255373 -0.30324158 2.4091282 0.06114068 0.008143235 -0.109183475 0.481533 -0.678973 -2.5720239 3.5816162 2.492147 -0.5014925 2.913355 3.08978 -1.9014344 -2.5538244 1.4648604 -0.0868765 -0.8752554 -1.5445834 2.1723058 3.4844303 0.15242308 -3.013836 -1.8228562 -0.26295528 1.4127315 2.3136752 -5.835147 -1.9367193 2.3681583 -3.501975 0.63493705 -0.33674866 -1.8704646 -3.4349966 3.3400223 -0.6417066 -0.34092206 -0.5578854 1.7469455 1.788833 -1.7406831 0.02618134 0.010008096 -2.097377 -3.0164716 -0.43767285 0.637426 2.6226604 3.3422465 -0.45864773 -1.4716365 -0.016706645 2.9056873 0.3714709 -0.0056373775 0.024125889 -2.5793478 3.1643472 3.4083493 -3.6398022 -2.2733884 2.2608886 -1.3531289 0.06860331 0.8493307 1.5134706 0.62013865 -0.30362 1.3332487 0.7511749 1.8813162 1.130477 1.3487427 0.30478823 -2.0217476 1.9762394 0.8230047 -0.53744626 -1.0949934 1.4744022 0.46235895 -0.39893818 -0.6585149 1.1801742 0.97838163 -2.4213195 0.022727491 -0.6245182 -0.2884582 1.108721 -0.4685764 1.2616341 0.64412165 -0.33969542 0.69514906 -0.025301874 2.2352123 -0.77454674 2.3253613 0.97502756 1.6171577 1.2373964 -1.6265914 -1.2480699 -0.023413103 -3.8894734 -0.35516 -0.07558997 0.15748194 -0.4736097 1.3210154 0.58848125 2.9216752 -1.3881831 -1.0756832 1.6302582 0.7959701 1.2348155 0.25816655 0.8270762 -0.98411536 0.7727002 2.578816 2.115987 -1.2783673 0.66988814 1.1709726 -0.13484822 -0.7109357 -1.2693187 0.77165246 1.2925168 2.893048 2.4382207 1.482937 -2.2132342 -0.40841728 0.614344 -1.0683564 0.75998914 1.0824815 0.14445767 1.2292504 -1.9106308 -0.5434979 0.8321096 0.8797792 1.9755044 0.9277402 2.0449455 0.22413197 -0.03689976 -1.8083124 0.21214445 0.3674125 3.1511593 -2.5877674 -0.43567097 1.7134675 0.014934357 -0.3157156 -3.4493055 -0.26678288 -3.1302347 1.4053305 3.000618 -0.18090428 -1.429228 0.25852 2.2713604 0.70641065 3.437938 0.36466828 3.44142 -3.534507 -1.3857591 -4.492559 -0.9529966 3.5244734 -0.036397204 0.030765224	N(1)-isopropyl-2-methylpropan-1,2-diamine is a primary aliphatic amine that is propan-1,2-diamine substituted by an isopropyl group at N(1) and a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a primary aliphatic amine and a secondary aliphatic amine.
92136109	3.4210925 3.4563613 1.4257649 -4.54663 0.17913921 -2.942855 -3.308776 2.5198808 -4.393375 3.5067222 6.702847 -5.065119 3.1291034 -1.0621475 -0.6333584 -2.948285 0.95737463 2.8827374 -6.4576626 0.50325036 -2.0525048 -1.8473207 0.8790252 -7.4203343 -2.7526073 2.5491447 0.9433784 6.416171 -3.9621577 -4.242676 0.4571123 -3.1616352 -1.8868964 3.5940323 5.8349767 3.3534744 -1.7178537 7.4237022 -0.011343271 3.952358 -0.5684626 -3.444627 -0.6786821 -2.499464 -4.714544 -0.035573244 -1.4734412 1.2045803 -0.42144537 3.3834717 5.0513964 2.1795995 2.3400447 3.7373428 2.1138816 -4.186398 0.4536013 -0.9541115 0.17218816 -1.5875505 -1.2342396 -5.6290655 -0.06751617 8.351584 3.1090765 1.6484283 0.21772988 -1.2132747 3.3852165 -1.649648 0.4236818 -1.7395661 -3.9212008 2.8022988 -1.6073017 0.64276123 -2.5185816 5.041888 1.5606403 1.7036542 -4.1884394 -0.47047627 0.2216806 5.4136925 1.2411207 -0.45617163 0.06097132 1.0081747 7.9593973 -4.121778 1.4298289 3.6019511 3.4980562 0.08802034 0.31191838 -0.6905222 1.6964145 -0.4567477 3.1889834 3.6432152 2.8929207 1.6567491 -2.8695188 -0.18947989 -5.4789596 3.7228327 1.5839303 -0.80636954 1.3594993 5.446082 -2.3013015 2.019593 -6.519299 -2.0454028 0.90196586 0.19870034 -2.0722806 3.9653435 3.8883064 5.1385107 7.1721096 0.73269266 -1.4701166 -1.0923551 2.9973302 -9.594192 4.884925 6.5709786 0.7150462 4.851922 6.5323267 -4.4542947 -3.8774014 3.852507 4.496229 -0.6060936 2.6870275 1.7893053 7.855656 1.7266135 -2.9785671 1.2095522 -0.8095672 2.0592961 6.433885 -10.331003 -3.1453776 6.125303 -4.1729956 1.0134507 0.13363513 0.21683675 -4.6241055 2.2583382 -2.0773523 1.5778064 2.2733667 6.092144 9.19142 -1.8601639 -7.180271 2.0648978 -2.6557264 -4.0933332 4.970357 0.29516286 4.243723 7.045191 -4.2372227 3.7674391 2.8501115 7.105608 -0.83401865 2.5050974 -1.6138395 -0.1725368 8.203503 3.4781754 -6.533377 -6.486699 1.0692497 0.93802285 -3.7886717 0.5398499 4.210048 1.9899986 -2.3876383 0.42942888 1.7294669 4.2597365 0.87585664 7.595834 -0.54265463 -0.48372018 1.215512 1.212577 2.9825487 2.8551755 3.1686847 2.0363996 -3.3546596 -0.35728055 1.4482645 2.4250805 0.052093018 -4.0598145 0.7714779 -0.53814596 0.7855672 0.52496827 -3.3909345 -0.34255585 4.2911453 -5.8062034 1.3972697 -0.20715737 -3.105758 -2.7581344 4.852571 -1.2852306 -1.8569955 5.0242558 -4.5607014 3.2047002 -10.665449 2.8021708 -3.5151613 0.5096952 -3.0261328 3.3766072 1.8214829 2.0422034 -2.0902398 -3.733773 0.20301339 0.68699414 6.343892 -1.190359 -3.4714906 -1.1188866 -0.891564 -0.9482512 2.6090558 -0.9979913 1.0119992 1.9792062 1.2739294 -0.9960809 -2.8110285 4.7140427 3.7217398 0.03232439 -0.59945476 0.25829113 1.0733807 -2.411604 3.6356585 -3.557884 -3.3909733 -3.2096455 1.3242731 -2.7799206 -2.772917 -3.5652962 2.7441993 0.944206 1.4776933 -2.9302104 4.390347 -1.3787857 -2.2757947 -3.544729 1.505657 2.1092365 -0.26040918 5.8046927 -2.0464616 -1.0558021 4.962149 -2.2263308 -4.3338914 0.869241 -2.564233 0.21144608 4.4506736 3.7050014 2.3656332 -2.4206336 3.2336824 4.205878 4.782785 2.06621 3.5131364 -0.5708546 2.582438 -4.140229 2.4768713 0.038221344 1.2620664 3.4900856	Ethyl dodec-2-enoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of dodec-2-enoic acid with the hydroxy group of ethanol. It is a long-chain fatty acid ethyl ester and an enoate ester.
20057076	5.5706587 4.1759443 -2.9424345 -1.1424654 -3.4032958 -7.9882708 -7.5725026 -0.8599926 3.6506305 8.461807 7.969293 -4.6796947 -2.1818776 12.479372 4.510551 -0.32534945 8.896781 -2.26056 -8.938694 8.324562 -8.340574 -8.176152 -8.736756 -0.8698831 -7.7459593 0.20426716 -0.6793131 14.018652 -3.127469 -4.3617706 -0.6373811 1.8278741 -1.362333 6.1038213 9.275546 0.53499115 -2.4496527 4.7386765 -6.350457 -1.59043 -5.1331906 3.267413 13.192648 1.5024853 -0.21266878 -4.0109787 5.676051 -4.2775617 -4.5715604 6.1320963 6.209139 -4.2003646 7.3798356 -0.36659932 0.9830897 8.002142 -1.2966468 5.8690877 -3.151214 0.34830856 7.1302032 -4.898413 -5.493775 7.5967727 -5.3747334 -1.8746114 1.6328721 4.3317523 2.7734535 -2.40185 -3.3103452 1.0944659 -2.3155968 -2.0046496 4.2471924 -7.153284 -3.5803437 10.842689 5.9871607 6.9793444 -1.8030709 -3.6547062 -0.44337824 7.1163764 2.0742307 -6.733282 1.4762373 -2.6622381 12.382754 -5.138975 4.2162724 -1.571629 -5.8091965 3.3935468 -2.751731 5.1926575 0.7649352 -0.84010494 -4.804455 -0.20983803 -3.1867592 -9.249441 -8.961962 1.2649133 5.9751787 3.2982075 -7.6602306 -10.986454 -4.8074656 6.665818 -12.175132 2.3624191 6.037385 -0.39008698 7.2383676 -3.8535497 0.24707416 -1.3834337 4.0751023 8.616762 4.958561 2.39748 -4.8407116 -6.03837 10.126013 -10.446092 10.185127 2.588395 -3.3439813 9.244958 4.1568193 0.8237788 -7.497028 3.006661 7.5181456 3.4280102 8.194504 2.593485 5.9816175 8.451515 -7.0709286 0.42399016 0.5148275 3.9662192 2.8391244 -2.7267838 -6.0036693 5.8753867 -3.1042104 0.18323945 -1.2079449 -4.241154 -2.9567614 -1.3659394 4.110377 -1.0209923 5.2967777 2.4053006 4.910672 -2.5569816 -5.9780264 1.9182554 -9.06994 -1.0596977 -9.863486 -3.375999 7.2949057 0.17378457 -5.7404027 -2.844541 2.38957 3.4200983 1.9576919 1.1739854 -1.9236628 -1.4433384 0.59292364 9.132653 -0.7646105 3.9100814 -2.4947753 9.81236 -7.4917665 -0.9146025 5.0688334 0.59423953 -1.5300491 1.3369198 2.689011 2.5293827 7.641453 7.286695 6.9744034 -3.3994408 0.53551656 0.060475707 8.048327 -0.27536115 0.4446056 2.4088378 2.2571619 -5.01902 8.815316 8.654188 6.17156 8.207374 2.2832444 -0.20898846 1.5418334 7.646314 -1.878657 -1.6134542 -6.049362 -4.4603734 2.855764 2.6599178 1.6654437 -5.6838746 -3.7692246 0.9788283 4.2815123 -6.557376 -5.16102 0.6661027 2.1280572 -9.495688 -1.2687159 1.6325283 1.918533 4.628009 -0.8114871 1.1422671 6.8259335 -0.86810255 1.4767514 3.2486744 4.9285617 1.1968453 -1.3621973 -7.9842887 -4.3023343 -4.113037 -4.3705664 1.7693994 -5.9031916 -0.2201724 3.339295 4.632133 -1.4631977 -5.5749 1.1795077 3.1283438 -0.8575825 0.7307379 -2.2069142 6.657036 5.970163 -5.2885485 2.9946291 1.057346 -5.825099 1.9260592 -3.6845284 0.64092314 -7.183588 -7.5089183 -0.030975625 -1.2263403 4.187048 0.998204 -0.6247399 -1.54543 -4.185988 10.99469 8.905529 -2.895345 -0.6850018 -3.222838 -0.5591003 -8.03623 -10.678358 -5.230836 -1.4166605 3.5360532 3.7564087 -9.894618 -8.077412 -1.3097129 11.050936 4.4119143 3.939396 -2.7799182 13.291632 0.034987092 -2.7334182 -9.393291 0.875069 -3.4480848 2.8350189 5.1568217	Dehydroepiandrosterone sulfate(1-) is the conjugate base of 3beta-hydroxyandrost-5-en-17-one 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dehydroepiandrosterone sulfate.
54588925	-2.7165625 11.644637 0.08268435 0.4410602 2.12236 -22.387793 3.0817468 5.868127 13.143209 4.619184 4.354558 -7.27835 -6.717782 10.361359 3.2738757 -2.5869265 6.6170673 -5.558948 -26.092983 13.8136425 -10.305353 -17.474722 -14.375555 -5.503703 -9.467458 0.06351097 1.2999741 9.703994 -1.1986723 -10.581721 1.0272329 -1.5471067 4.4933467 9.929369 17.263723 3.7189298 0.26058772 10.08722 0.8536437 -2.1493638 -7.8638244 8.692451 -2.250443 -4.386459 -9.688348 -0.913847 2.8014503 4.605867 -0.03537196 13.883305 14.074831 -4.0108895 9.2430315 6.055143 15.785608 -4.1508284 -4.047102 3.700092 -7.628398 -4.469495 4.8019853 -5.062943 6.6796064 7.992169 -8.82709 3.6203945 5.3391848 4.494093 4.590798 -4.3906784 3.2362752 5.991906 -18.177212 5.4793324 -1.5108396 -3.9363031 -20.440208 11.427245 3.1884353 5.466246 -11.007854 -10.430889 -3.399465 4.41697 2.033152 -4.511435 11.58605 3.9525461 10.9407835 -6.258263 -4.1839986 -0.9303661 3.8187428 6.2999897 -6.8653846 -0.29844913 12.345953 -1.3298115 3.056617 -3.519019 9.175002 1.9914441 -16.36086 -2.4435897 7.247289 -0.0010526814 -0.19043505 -2.772657 2.170936 13.3078375 -12.225777 -0.9902105 -2.8202367 -0.6578722 16.064032 -7.105494 -1.065047 3.3129866 11.447085 8.689974 10.375797 1.305271 -17.455723 -3.672844 10.767872 -18.772959 23.487959 11.693001 -7.5138035 14.6669035 4.6094704 6.682312 -19.43044 19.179893 25.781996 1.9536004 8.557939 -1.0820086 20.84418 18.03358 -1.5819243 -3.6156528 1.6863524 8.522624 25.096933 -10.448142 -5.3791986 22.27382 -15.623162 1.122804 11.224232 3.477151 -20.46841 3.314395 -0.2180148 4.130608 20.117165 12.363879 19.6694 -8.888631 -16.550095 0.86691475 -18.937517 -2.9024124 6.0059395 -8.417202 29.585714 9.750806 -15.427703 -2.4029522 9.536626 11.497845 11.405465 -2.9606953 -2.251303 -4.3115673 19.408617 12.395508 0.96835494 1.4084823 -7.1017046 0.3345982 -9.681458 -0.099353604 5.4437475 -4.227543 -0.43729484 -5.4179077 2.777807 -4.093094 12.001602 6.448556 6.11998 1.1374817 -1.8429185 7.376083 4.9069843 -2.3728187 -3.0568142 0.8800637 -5.525599 -7.25293 7.859463 15.098455 6.746904 4.2238383 1.5998701 -2.592772 4.723585 9.30184 4.356414 -0.8514273 -4.88367 1.9307282 -2.7158341 8.934896 -2.1873543 3.7252238 6.4810834 -3.6123614 -3.8707418 -5.7947464 -5.809653 6.706987 -7.117442 -9.832632 -8.974346 1.5855856 2.1727679 0.7471362 -0.45785868 6.1240187 -0.537711 1.2344159 -4.721942 -0.63566965 10.331329 -2.065586 -11.338921 -6.9966955 1.6821895 -2.5679436 -4.177839 -5.000189 8.911875 -1.3769703 3.041076 -6.60197 -2.8653803 -3.0254183 8.457659 5.9578853 -0.5209301 5.2835007 1.9342189 9.866902 0.38950935 -15.984671 -5.181051 2.7722168 -5.443351 -4.9046745 -2.7029054 -1.3103894 1.2867179 -3.8153324 5.4569883 4.7432265 8.369427 -3.5430856 2.3423228 1.2382495 5.664979 -1.87531 16.283998 11.280584 -1.7303439 -9.355281 4.085717 6.5150523 -1.0820595 -5.6643524 -1.8524666 2.2869847 8.512496 -11.906881 -3.680208 -5.713366 10.955896 0.68478394 6.2716374 -9.557088 18.154737 -6.7808766 2.4624422 -15.085165 -6.326536 -1.1537406 7.0159745 6.642412	UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose is a UDP-amino sugar having 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose as the amino sugar component. It derives from a 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose. It is a conjugate acid of an UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose(2-).
6932058	-1.4674212 3.367865 -0.68549544 -0.8512835 0.6597347 -4.942554 -3.0135217 1.9830847 -1.3676028 0.40441647 1.7977247 -1.444979 0.79275495 2.7921474 2.1989589 -1.115573 1.256111 1.3354366 -3.964146 3.220995 -2.9558055 -1.5780346 -0.048107356 -3.666763 0.28960136 -1.3271772 -0.29007086 3.056241 -1.5578606 -2.939787 -2.7606282 -2.3133085 1.6178277 0.96589386 0.61965287 2.840492 1.9037107 2.2574587 -0.46431288 2.3412118 -1.3183892 1.3705575 1.3127414 -1.5666416 -0.9956175 -0.84409225 3.6726336 -1.1041821 -1.0317162 1.0405627 4.4206386 0.32643893 2.2997572 2.3650267 -0.94870436 -2.3764687 -1.4490905 -3.9888072 -3.1501977 0.2549319 -1.0994979 0.78777814 -0.96089745 -0.036137227 -1.7300373 2.4438722 -1.5804605 0.3528307 -0.5160435 0.5991607 0.05233575 2.5536196 -1.4943933 -1.0843885 -2.1137593 -0.386888 -3.1743975 1.401367 2.35509 5.0409427 1.5585035 -1.6730154 0.76726365 0.79760706 -2.1042964 -0.4892517 1.0507734 -0.7350638 1.5748111 0.08243312 -1.3232691 -1.6755271 -1.1339419 1.5082152 -0.39820716 0.84438646 -0.07722945 -0.4159687 -5.3295617 -1.0363457 -1.8696992 -1.9291035 -3.0936093 -2.147956 2.4620261 -0.74658686 1.2187246 -4.1117105 0.09628247 0.96670467 0.36949354 -3.8912678 -2.8312976 -0.51134086 4.6591706 -2.5160723 3.7189462 0.32762766 1.4552852 3.5681067 1.8560035 -1.8491911 -3.8449664 -0.578781 4.4995666 -3.413774 2.9481165 2.939947 1.4103187 1.083329 4.627536 -0.39318767 -5.0783377 1.8302722 3.9549518 2.3569872 -0.99577487 -5.196653 1.1821873 4.663992 -1.5663644 -0.7147389 -0.49393526 2.9832408 6.3413396 -2.915527 0.17195708 0.659353 -2.7111876 1.9274275 4.1321673 -1.1623651 -7.5667734 -0.18813518 0.21317929 -0.8527119 2.8490891 -1.6573615 0.61610705 -4.661618 -0.70743304 1.0659158 -1.595796 -2.30628 2.6032877 -4.4757404 4.678512 1.4874841 -2.3367558 -1.473047 -1.7382178 -1.3792756 3.6328883 -0.8375145 2.7917523 -2.0345073 0.9538298 0.71239877 -1.0686057 -1.3872489 6.437873 -0.63292766 -2.192975 -0.6055517 2.3786142 -1.9574172 -5.1897106 2.616616 -1.2461807 0.27559918 6.1420813 -0.5848211 -0.40444607 -0.9308853 -4.654936 -0.1994718 3.2377553 -0.22861582 -1.6673465 -1.9213153 -0.41896313 -6.259027 1.5340953 1.7885499 -0.6054463 0.9379109 2.0974603 -0.7711746 4.2895565 3.1801736 -1.4602572 4.3541527 0.6094108 0.11357775 5.075956 -0.0032031983 -2.9665534 0.5473616 -1.2058666 -1.8579321 1.1783584 -3.5384486 -3.2698488 -2.1391258 -5.3861465 -0.06600164 2.809998 -1.7008487 0.827166 -2.200283 0.14089364 4.4212914 0.9096214 -0.6228628 -0.9558554 -0.5564472 -0.25111 -0.8367254 1.0125461 0.107889704 1.7387525 -3.034276 -2.5322163 -0.29136437 0.06987914 -2.9579222 2.0086465 1.9287167 -2.1569436 2.087545 2.345662 3.3016226 0.9598527 -0.6940281 -3.8124034 0.6368108 2.4360676 -4.226018 1.9477844 -3.4261649 -0.12719771 -0.9707774 -3.6907184 0.7439253 -4.3242536 -0.51230276 -0.86768305 1.0599935 1.0381224 1.4356406 1.9212234 -0.221575 1.7120558 6.832406 5.4440503 -2.8718452 3.9218578 2.2198267 -1.1222584 -1.7029803 -2.829608 -4.4761796 -3.5214462 2.9533732 1.7565763 -2.9729288 2.7075307 -0.4279135 2.1999006 -1.4934292 3.1134162 1.3768704 3.6399927 -1.9901382 1.1595224 -1.48009 0.31227964 0.1045539 1.280218 2.5058231	Indole-3-carboxylate is a monocarboxylic acid anion resulting from the deprotonation of the carboxyl group of indole-3-carboxylic acid. It is a conjugate base of an indole-3-carboxylic acid.
25201830	2.739803 3.8835163 0.5863029 -3.0637712 0.13317344 -4.585851 -1.2831147 3.7681434 -1.77409 3.6453166 4.656003 -3.6487417 -0.43892393 -2.238151 -0.79081714 -4.7490087 -1.1075168 -1.3569949 -4.518319 2.2751327 -4.7718368 -3.6074858 -4.6755333 -1.8194983 -2.3932362 2.051459 0.33338815 1.2706496 -1.8918865 -4.671727 -2.3075306 -2.4491675 0.47766066 3.0124185 3.2825432 0.48376337 -0.70051754 3.0405147 1.0382391 3.722307 -4.535938 -0.7658428 -1.171848 -0.79667157 -3.5943851 2.3385103 1.190663 -1.370523 -3.7811577 -0.43338975 5.411411 -1.2621174 2.7943122 2.390646 3.9923718 -0.07700729 1.1539059 -1.7916907 -4.0844398 -1.652475 2.9754553 -1.2338082 1.7764823 0.55898845 -0.9625963 3.0976171 2.580634 1.0576601 0.39737445 -0.7512324 2.0272455 2.3254333 -5.9551854 -1.0626681 -2.9488816 -0.704532 -2.8663774 -1.4469146 0.0050889626 2.7466416 -2.4143853 -4.308681 -3.6917186 1.0729939 0.56943715 -1.5138177 1.5035975 3.3698199 1.1114484 1.9330132 -1.4831973 1.160857 -1.3247718 0.6961789 -3.271 1.2777841 3.3453708 -1.8154224 0.38884684 0.33106536 3.9283557 0.95480216 -3.0113313 -1.5615538 -1.8512895 -2.6767895 0.75482786 -1.9411731 1.3129083 3.0040605 -3.773564 -0.81160325 -1.5513746 1.7718967 4.067641 0.89352465 2.2462122 -2.6410832 1.5748973 1.8036928 4.5506215 -2.6667373 -4.851067 0.1257809 -0.57533693 -3.204012 4.382742 4.2397246 1.2851139 1.7428232 3.8428535 -0.46552026 -2.0244553 3.0749965 2.2952967 0.02661153 2.7497005 -0.85548306 6.5008197 0.058065027 1.0913683 -0.9692876 0.49302325 2.604341 4.4023533 -3.8280165 0.2743115 5.2092953 -2.2263706 0.38856897 2.290061 1.6398144 -3.5159953 -2.495336 0.5858575 1.1497506 4.5882206 2.9581738 2.298836 -0.21569172 -3.3040278 1.2291129 -2.3813555 -2.2851768 2.3536425 -5.2225533 4.1591983 1.900142 -4.2936206 0.27187467 0.04919997 2.3559911 1.443726 0.032993667 0.5813348 -2.3251112 4.3232207 2.790683 1.9278872 -4.549342 1.1462961 0.30790457 -1.9742968 -1.0386485 0.6395881 -0.46250296 -1.4028672 0.3410852 2.5870671 2.0717096 4.7850246 5.7976327 0.021264553 0.2487337 -5.144571 0.70723563 2.761114 0.4868473 -0.5563141 -1.4816024 -5.2881 -2.7006757 2.4704385 5.291009 -0.2373077 -0.37965834 1.758508 2.9101734 3.7749734 4.563664 -1.346849 0.7056649 -0.5544385 -0.48072946 0.7764374 -0.5252003 -2.1934512 0.63430834 3.4813392 2.1757777 -0.27667028 -1.7492057 -2.3363953 2.4226036 -3.2869985 -1.6975268 0.027271137 -1.9852982 -3.2403038 0.45205516 -2.243081 1.9292338 -3.0318947 0.060626924 1.9962815 1.0308911 3.9757576 -2.6159713 1.2467659 0.07883961 3.5879223 0.80473065 -1.4181494 -1.6975836 2.170396 -1.9682113 0.60440624 1.7356019 0.07520056 0.043019235 3.1335242 0.06802973 0.46526912 2.7466033 0.5076431 2.6627126 1.2223327 -3.1315367 0.78742063 -1.3586941 2.108787 -1.6090695 1.101835 -1.0402079 2.6122007 0.32966408 -0.30881903 1.9719405 2.744854 -1.1106862 -2.1177475 2.8817494 5.294219 0.13951245 2.555383 -0.18922003 2.7144992 -1.9097083 -0.9209949 1.1666384 1.628555 -3.444926 -2.1416883 -2.0158257 3.967934 -2.4697657 1.1483306 -1.2323759 -0.509408 -1.5813215 6.3586707 -0.34461775 1.0552989 -2.6054523 0.052536488 -2.9477684 -1.9517573 2.414378 3.572867 2.074115	Phosphonatoguanidiniumylacetate(2-) is dianion of phosphoguanidinoacetic acid having anionic carboxylic acid and phosphoramido groups and a protonated imino group. It is a conjugate base of a phosphoguanidinoacetic acid.
25516	0.13467228 0.14167811 -0.14917335 0.32099894 -0.64954275 0.21044914 0.53520733 0.111669004 0.0534365 0.30545545 0.5167386 -0.30285236 0.37804407 -0.26649037 0.35135877 -0.4027244 -0.22727405 -0.23551299 -0.26780063 0.28274295 -0.56458366 -0.19990522 -0.08043179 0.12380783 -0.3753441 0.12408921 -0.26751027 -0.06438653 -0.06666446 -0.47890413 -0.4535525 -0.16339633 0.16660726 0.14990306 0.18861796 0.06302509 -0.06063734 -0.18811154 0.32012513 0.4121051 -0.30740005 -0.20775962 -0.06738222 -0.092511915 -0.03390529 0.5063135 0.6256075 -0.3929535 -0.7198694 -0.32406375 0.5990124 -0.013990346 0.26335302 0.25307 0.4885047 0.29795808 -0.120167896 -0.26391998 -0.19764511 0.094230354 0.45712212 -0.2208097 -0.1232161 -0.121284366 -0.29188952 0.2858699 0.24706447 0.4267587 -0.20352632 -0.16445535 0.076287225 0.074172914 -0.43871164 -0.18121384 -0.1470919 -0.12700143 -0.19341557 -0.03503716 0.21538109 0.31107712 0.051161543 -0.1312609 -0.19120738 0.23892066 -0.06613976 -0.21540073 -0.001000043 0.09746617 0.29400688 0.14052066 0.04394171 -0.21270184 0.12095815 0.04932811 -0.21063025 0.3317315 0.6818306 -0.2800309 -0.20476049 -0.009463391 0.2000367 -0.0707261 -0.29375017 0.085627936 0.0021688342 -0.42251453 0.1894399 0.1289465 -0.037445307 0.16485108 -0.24775714 0.25993106 0.049816675 0.18541516 -0.3248774 0.6454265 -0.18273187 -0.6046436 0.08907467 0.15457428 0.12366238 -0.29979646 -0.3154064 -0.22972953 -0.20520407 -0.081415206 0.14754897 0.20148967 0.10909128 0.23392245 0.3966195 -0.32013473 -0.10883172 -0.13036285 0.07074617 -0.0835796 0.5081668 -0.14059404 0.37297654 0.057433024 -0.076454535 0.30798742 -0.036874484 0.12532417 0.49950653 -0.066346794 -0.29819646 0.3389297 0.49705008 -0.06163635 0.19703501 -0.24075595 -0.4355008 -0.17636724 -0.023064226 0.3189457 0.4197737 0.117517605 -0.25200024 0.09626745 0.122797474 0.053025898 -0.3510248 0.5143565 0.113651216 -0.60183287 0.45660162 0.29731378 -0.43213946 0.13151261 0.096833214 -0.024756007 -0.10431342 0.2975968 0.26655287 0.12158179 0.2715236 0.19612652 0.32785186 0.00054751616 0.021955293 0.12656954 -0.12261946 -0.38594773 -0.26110488 0.06594174 -0.5418711 0.45722312 0.22761273 0.02058894 0.1798611 0.82190585 0.21722384 0.09755374 0.053592384 0.18732002 0.43641305 -0.12320338 0.07767661 0.05255296 -0.21542378 -0.4179422 0.6130896 0.49339533 -0.021022871 -0.07247278 0.0715238 -0.23576133 0.0898388 0.37541172 -0.06581213 0.28130922 0.16022182 0.1808798 0.37649083 -0.18473527 -0.35720772 0.4126618 0.33391982 0.3570339 0.32134658 -0.41374815 0.035158105 0.070833415 -0.34247264 -0.21449952 -0.056706008 -0.27516797 0.28004962 -0.015619755 0.4867851 0.68190503 0.15707321 0.19241464 0.12470621 -0.19379151 -0.04586847 0.16237181 0.37063134 0.0454475 0.026415005 -0.5569269 -0.25369465 0.28204435 -0.22728083 -0.04236984 0.4369468 0.060783446 -0.40153167 -0.14858036 -0.010622114 0.10558904 0.5271863 0.2717671 0.007181689 0.17499237 -0.13278475 -0.06582503 0.057719648 0.022186399 0.109992266 0.11014314 -0.16987826 0.047647566 0.048173305 -0.28197005 0.19920091 -0.08745471 0.46975645 0.0034930296 0.068892896 0.28135592 0.1915423 0.251041 0.15747693 -0.28022105 0.4354912 0.019861758 0.17683482 -0.30126166 0.35288388 -0.21499622 -0.46428522 0.07763191 0.80518126 -0.38136578 -0.37383175 0.23503862 -0.077241145 0.30304104 0.43135512 -0.18248102 -0.07603222 -0.36408103 0.37246385 0.15889935 -0.1517762 0.1622491 0.3058666 -0.38884953	Ammonium fluoride is a fluoride salt having ammonium (NH4+) as the counterion. It is an ammonium salt and a fluoride salt.
6951137	3.9507585 2.0439193 0.74311805 -1.6154649 -2.180527 -1.3278503 -2.2050128 -0.20874286 -0.96709216 1.3420054 2.2754254 -0.53883284 0.10951574 0.79651225 -0.45162314 0.29607257 2.1172545 0.65050745 1.1506906 2.0770688 -1.8174037 -0.25507843 -3.661897 -2.3203363 -1.0204141 0.0035363734 0.42348054 3.4446957 -1.4409307 -0.40940097 0.39755842 -0.3546314 -0.36469623 1.7413886 2.9661746 -1.2786555 0.27364674 1.3116436 -0.014728904 0.29997668 -2.2466826 -0.28760836 3.1784317 0.34138 1.1866345 -0.60836196 1.331912 -1.6093007 -1.1827645 0.50859886 3.216462 -1.5513265 1.428553 0.6564917 1.0653931 1.5831468 0.30164263 1.2782466 -1.5465653 1.0010765 1.3664764 -1.4390405 -1.8633938 3.0604272 0.15923436 0.7087152 -0.4438523 -0.5976326 0.9386501 -0.14547911 -0.45334268 0.93415546 -1.5922635 -1.6692067 0.058416978 -2.338771 -1.8908579 2.7154844 1.6406866 1.567521 -1.3990808 -1.4187884 -1.0689083 2.0960221 0.7670232 -3.134098 0.030721435 -0.9652154 3.8373718 -0.38553202 0.7623394 -0.38904065 -1.6746109 1.7804033 -2.1057286 2.2688258 -0.7066038 -0.111218154 -0.98125505 -0.2965164 1.497881 -3.8348722 -3.3487818 -0.49736986 0.38540632 1.3813248 -2.4345584 -3.0383885 -1.111412 1.9483576 -1.2166204 0.17342408 0.97044575 1.0617487 3.7394862 -2.2121053 -0.4093664 -0.21593276 2.7331142 1.6745571 0.9654892 0.052329868 -0.86158335 -0.63016784 2.5818758 -3.759936 3.8710299 0.88464755 0.67257607 1.7921855 0.8786427 0.5125774 -3.8846972 1.5486494 2.63593 1.5965376 2.7664192 0.933583 2.2348647 1.9378687 -1.1526951 0.28560793 0.5408307 1.2786262 0.78708935 -1.6734653 -0.69405234 2.6478329 -0.27889723 1.4531049 -1.8220907 0.43950355 -1.8222082 -0.9476446 1.3135097 -0.7401465 1.2644765 0.18807587 1.6818705 -0.3103316 -2.4605484 0.9834873 -2.323442 -1.5563421 -1.4199115 -2.635059 3.0235057 1.7562091 -1.1578249 -0.026548997 -0.9046145 1.3096806 0.6867779 0.34834725 -0.9321094 -0.30042392 -0.85096836 3.1527097 -1.200377 -0.38045216 0.3233603 2.0011222 -2.6396997 -0.6512772 0.6648171 -1.5802046 -1.0144626 0.5851389 -0.016279921 1.8712474 3.025051 2.7957823 1.5832416 0.032152534 -2.2983265 0.039150074 1.7591112 -0.41977733 0.64281344 0.955036 1.084192 -0.9309726 1.9407802 3.0041034 0.35213324 1.4962995 1.1762098 1.7260686 -0.40226132 3.9776587 -1.1521246 -0.89974415 -0.2807557 -0.82449627 2.1019654 0.076278135 -0.70006996 -3.4580834 -0.67538095 0.834047 3.1473231 -1.9754938 -1.1392787 -0.7311694 -0.74801755 -2.7113326 0.07718697 -1.1396251 -0.15140931 1.212568 -0.6852527 0.2731196 1.5654306 -0.029297799 2.088095 1.4244643 0.17369784 0.69232625 -0.36964455 -0.36493725 0.54176635 -1.9953856 -1.85582 0.20886993 -2.3627927 -1.2793448 1.2180227 2.6347423 -2.05643 -0.7358167 1.729449 1.6339567 1.1598063 0.3438638 -0.03114909 1.6838919 1.927794 -3.5462189 1.1246393 -1.1829975 -1.752986 0.99205804 -1.659976 -1.1457148 -2.8557904 -0.6750082 -0.8784629 -0.7138204 3.788592 1.692803 0.28072473 -1.2057989 0.5615217 4.09 2.9811547 -2.8532293 -0.17400444 -0.7470853 -2.891606 -1.9199266 -3.6102276 -2.1123683 -2.8892238 -0.23555301 1.0295433 -2.8252501 -0.3534086 -1.3289498 1.9319016 0.5861228 2.9497356 0.34980467 3.6266022 -0.38375306 -0.31250414 -3.5635705 -0.53830135 -2.0870595 0.91576403 1.4137156	N-methylproline zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-methylproline; major species at pH 7.3. It has a role as a plant metabolite and a human metabolite. It is a tautomer of a N-methylproline.
72193793	10.303543 22.870174 7.8536425 -13.93828 8.344188 -27.223724 -6.4586525 20.62019 -0.20468742 16.775713 21.306751 -20.642908 -0.7753937 4.7698827 4.42773 -13.995289 3.6299748 4.8281217 -38.009373 10.927367 -25.479418 -20.882626 -17.309063 -27.687407 -19.065582 14.407693 5.0588493 24.9154 -13.289913 -19.295078 0.022603266 -7.0154095 0.35088077 20.024029 25.656908 13.690603 -0.5574595 30.631348 -3.233989 11.413778 -14.9984865 -9.415907 -4.6406407 -9.247088 -25.72613 1.9311435 5.758076 2.5271986 -4.7807913 13.122728 28.163132 3.0570686 19.153547 14.602278 21.897387 -12.927436 4.54026 -2.517309 -8.097568 -15.086003 4.7688246 -21.943419 9.869093 24.082401 3.6569784 -0.2751916 7.3025155 -0.26353365 7.964157 -1.3843641 0.86001205 5.078191 -22.883766 12.737665 -4.1203127 3.944217 -18.409882 12.840884 8.117971 6.9526253 -15.147224 -11.628095 -0.087312445 13.928014 4.488212 -3.762504 15.795995 10.806996 26.645433 -13.671236 -1.7158862 5.103511 11.864623 0.7407564 -7.3906317 -0.4024605 14.928367 -1.8118248 10.177886 10.392642 14.563901 13.009899 -15.117104 -2.676389 -10.443818 1.9241724 1.5257015 0.2992162 11.57648 29.248753 -22.919584 0.2656316 -19.963491 -4.0363936 16.140469 -0.5447348 -5.2954965 4.1917315 19.79478 21.399372 30.235847 0.6007437 -29.190727 -0.8525639 15.157891 -36.538692 33.925346 26.367628 -2.6987267 25.959663 23.61321 -7.3750787 -20.197872 21.077894 29.765537 -2.292895 11.727986 2.0246134 37.513767 13.746211 -7.257329 -5.422766 4.588776 20.791548 35.749786 -35.622276 -8.13718 35.07542 -29.227955 3.4066405 16.50201 0.74250317 -28.763214 4.357853 -9.911213 8.071896 22.016865 29.233795 34.77054 -10.585993 -21.843143 5.6380224 -24.245514 -17.545605 16.655613 -10.484799 30.474852 19.826332 -21.653015 5.9493985 9.916579 20.23031 9.537663 -6.158996 -0.7669492 -6.950527 34.89427 13.796464 -10.228056 -18.02813 2.6328652 1.1776111 -11.110564 -2.4287338 17.988194 4.829161 -5.429194 -2.6013503 9.608969 8.455917 15.74021 24.988033 -1.3072389 -3.4496121 -7.616798 6.830777 3.7924056 2.4738567 2.1678998 0.045468822 -14.514722 -11.173981 13.988944 19.263397 5.2459426 -3.7965732 3.3568842 -3.668825 14.16269 13.188982 -1.3633283 2.7107778 5.189838 -5.335948 -0.99934644 8.240099 -9.736617 4.796447 20.669054 -4.7599077 -5.8077097 -1.5940572 -12.733533 11.22138 -33.69265 -8.140649 -9.249271 -0.2684159 -5.0435 5.5028315 -1.0919018 14.895648 -9.669221 -10.883509 3.5755155 1.4320049 28.611284 -5.1304603 -6.102093 -4.790017 6.1127024 -3.1956685 2.111204 -9.968735 16.425484 3.643161 4.288474 -8.282735 -7.607917 7.4116607 19.85498 6.896053 5.036292 2.8957932 -1.508889 4.6655254 11.624485 -25.598803 -11.500606 -7.7603827 1.038023 -13.296725 -3.3313742 -7.58346 12.131823 -3.1932743 6.877668 -2.5306425 17.500292 -9.043344 -4.7751102 2.3160555 13.894933 1.4270369 22.40133 15.650681 -4.0795527 -16.718197 7.8998404 -1.3927277 -3.1390603 -6.9735203 -12.033247 -1.3795041 21.698206 -3.7582674 0.8997504 -8.836392 13.493782 0.8604019 23.071875 3.3047597 19.510466 -7.170419 7.315526 -23.124336 2.039792 9.274491 8.985709 12.156779	(3R,15Z)-3-hydroxytetracosenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,15Z)-3-hydroxytetracosenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,15Z)-3-hydroxytetracosenoyl-CoA.
52921813	4.3009496 9.488479 1.2885922 -6.86788 -2.3010192 -6.089733 -7.6996064 0.78733355 -13.6334095 9.361066 16.490944 -7.9881406 5.966581 2.1049297 2.5621412 -4.2367516 6.6406474 8.144842 -14.017982 3.0789883 -0.035008796 -0.7933049 1.7550926 -11.153539 -6.36709 6.991478 2.157342 13.901157 -5.888218 -7.0861387 0.089754716 -7.145812 -4.8560023 5.22743 16.796606 9.711695 -0.50133824 12.166743 0.06529494 7.5594053 2.742583 -12.292357 -2.858479 -1.7573105 -10.739729 3.7314603 -0.33295286 2.3028011 -3.9789646 5.584799 10.716118 7.8963666 9.467656 8.137348 3.119265 -7.306264 -2.5530486 1.3064002 0.9444857 -5.558322 0.60893726 -12.473838 -1.5080287 15.7556 4.0593405 1.3602879 2.441945 -0.07055512 6.015347 -13.514089 5.7814226 -3.341519 -4.332634 1.9261217 -0.7704289 4.3563023 -3.2613728 10.778623 5.695183 2.829083 -4.488872 1.2441489 3.757706 14.504292 3.1709063 -0.8046688 -2.7073188 -0.97894293 13.113272 -11.459691 2.9946299 4.3975525 11.089436 -3.941933 -2.9881165 -1.583392 -1.4889818 1.245131 2.1166263 5.6252995 5.226855 1.3713789 -6.950416 -1.1078873 -10.482165 8.062646 -0.8886357 1.7221385 6.231279 9.382282 -5.7394204 2.3089838 -14.18942 -7.0012097 -1.7959768 3.101913 -10.019103 10.495964 8.15068 11.594961 17.710663 0.63313186 4.7958384 1.2222613 12.513268 -23.729607 11.502448 17.052132 -6.7212367 13.543778 12.407264 -10.653134 -5.397445 2.7483594 10.238786 -5.6473927 5.386769 0.04297066 14.431643 5.401845 -3.7286303 0.1980253 4.5389643 5.629937 10.978404 -19.15283 -5.5146294 12.858407 -9.912467 -1.5857195 -1.1641264 -3.304136 -12.884325 2.9982011 -3.6330864 2.3564353 -0.28818464 10.979604 18.10252 -4.0825477 -13.369782 7.6564817 -1.6688163 -6.0359426 12.508947 2.0623574 2.4598358 13.639818 -3.919417 7.1435537 0.03306714 8.452544 -0.476135 5.0284634 0.15175906 3.382491 14.986015 3.102895 -9.086828 -5.8336754 0.39900714 3.633429 -5.3867803 -0.19505051 10.1100855 2.8899975 -5.450548 -2.4603012 5.71701 9.139375 2.4961376 12.997896 1.2721184 -2.2653017 3.581297 7.754504 8.314901 5.586184 8.309472 3.6868005 -0.36060122 2.7742968 2.6312106 -0.48011476 4.6508904 -7.413451 1.2885733 -6.9288588 3.5919342 -3.839036 -5.174444 4.1515603 10.357803 -12.683039 6.054077 -5.3582644 1.6710123 -9.85352 7.621262 -5.9385614 -5.5213113 13.04768 -8.404577 4.6482706 -20.93631 7.1288958 -10.806946 -2.5773597 -6.6008997 7.1499224 6.8663797 1.8506131 -1.4525082 -7.1698422 3.471391 0.9426778 13.174104 -3.4382954 -10.829804 -7.687173 -3.6770742 -2.1635735 2.227202 -2.5050545 -1.0666219 6.049596 -2.5617695 0.54759264 -5.6275883 16.30608 11.762755 2.0845597 -2.2895205 2.3999314 6.050591 -7.4520173 12.713115 -3.136339 -12.44261 -8.111882 6.0951815 -6.1595407 -5.618052 -5.419514 2.4418676 2.293074 9.266737 -6.2922287 11.063333 -3.1466856 -7.5147223 -2.5595536 -0.136769 3.4158735 -3.9058864 16.845081 -1.4920809 2.7582173 10.39528 -6.803533 -9.491996 8.610712 -4.0520554 2.8026521 8.988699 10.8138275 2.025667 -6.2753963 8.777923 9.999547 5.7132306 1.6062005 6.2695355 -1.0834522 5.7304554 -1.1737999 3.7197375 1.020938 1.1980375 2.207401	(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid is a very long-chain omega-3 fatty acid that is hexacosanoic acid having six double bonds located at positions 8, 11, 14, 17, 20, 23 (the 8Z,11Z,14Z,17Z,20Z,23Z-isomer). It is an omega-3 fatty acid and a hexacosahexaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoate.
54675821	-1.4739947 1.7068081 -1.3165927 -2.3465283 -0.93790126 -5.0335927 -1.4160811 2.066918 0.3899541 0.8784039 3.313929 -4.2330904 0.27125692 3.733606 3.7186666 0.4780263 2.9621732 -0.18097731 -5.594092 2.4666924 -2.075111 -4.6422076 0.633563 -3.6999736 0.90439075 -0.2860978 0.20155168 3.7788267 -1.6894474 -2.2223394 -0.8434805 -1.260079 2.6336133 3.0616574 0.32638562 3.2301683 0.030210167 1.4884131 0.6913993 0.4353509 -1.8894292 0.7915122 -0.63027555 -3.9920146 1.2893745 0.35961163 3.8526254 -1.4057442 0.14339682 4.1426516 3.4044905 -0.33574447 1.4676313 2.8866417 0.105579466 0.99803156 -4.260916 -1.9143192 -0.90792567 -0.7297821 -0.746963 -2.4773512 -0.8291469 0.06685898 -1.2496693 -0.18201436 1.8657991 1.3949497 -1.1957808 2.5708125 3.3206868 -0.40653703 -1.1388878 -0.38181296 -2.4930878 -3.3828573 -3.6748753 3.5762053 4.522976 3.5348098 0.728917 -3.3365538 -0.8462112 -0.23524971 1.092979 -1.3449284 -1.3075359 -0.12416164 4.147009 -0.8999424 -0.81776476 -2.3134046 -0.26672316 0.4240549 0.957661 1.3814385 1.7961227 -0.79428834 -3.6344156 -0.02640514 1.0307552 -4.324129 -4.536798 -1.4979079 1.992739 -0.38058096 -1.2843395 -1.2104286 0.86006427 -1.0355346 -1.4613858 -0.6759606 -0.8964891 -0.28964332 3.7742548 -2.090014 0.9177167 -0.60629976 1.4111307 4.185464 2.564667 -0.5916675 -2.856079 -1.7435734 3.6081796 -2.3822796 2.7879777 3.1224008 -2.3618088 0.64919806 1.195956 1.187453 -5.4746604 -0.1448936 5.495436 3.9375248 -0.9767348 -2.747238 4.4302626 4.003377 -2.1369045 -1.1672944 -1.9720511 2.0306082 5.1784477 -5.0691466 -1.7850711 0.9774691 -2.8569288 1.0088502 3.7636766 -1.6100787 -7.51326 1.2480861 -0.7593868 1.4839965 4.8030834 0.6916791 -0.38832027 -3.027561 -1.9755445 -0.16642731 -0.024649426 -1.4579136 4.126803 -3.2906263 5.9589515 2.0082738 -2.397343 -2.452188 0.024183981 0.63711345 3.839611 -1.4176558 0.540786 -0.2652388 3.021514 1.9671926 -1.2459035 1.5017405 2.339015 -2.251407 -5.7525115 -1.5607908 1.1307478 -1.2887921 -3.281431 1.99375 -0.1392117 1.398755 2.871267 0.35567325 1.046315 1.1373742 -4.812698 -0.407277 3.3220203 -1.639244 -0.84235036 -1.669445 -0.6706173 -3.9196608 1.0884472 2.7107356 -1.75367 -0.61332464 1.2600551 -1.3577906 2.8589559 2.0014477 -1.1430213 3.788138 -0.13095821 -1.0675068 3.2821007 -1.0852897 -1.2376379 1.7366171 1.4685309 -1.6087556 1.1257012 -2.0853143 -3.8153238 0.5749811 -3.5692668 -0.56898206 2.9189682 -0.6690273 0.59388214 -3.113617 2.225552 4.55023 0.58701617 -1.0591676 -1.7471611 -0.26574165 -1.6040401 0.2388117 0.24701682 -1.6319185 0.6042718 -2.5141797 -3.078532 0.6835549 1.0620046 -2.1774592 1.8273761 0.8349237 -1.0429093 0.80663127 1.8932687 3.2330766 1.182255 0.9440669 -2.2546368 -0.62494445 1.5305152 -3.123419 1.3359593 -2.8596416 0.18741873 -3.5708473 -2.0137038 1.5055958 -3.9413943 0.2982648 0.6868909 0.87597376 0.605353 1.3202568 1.7704 -0.5380108 1.113915 6.9547906 4.326311 -0.93502754 2.2375968 2.2687147 0.56769663 -0.25037768 -4.4652233 -2.1811988 -1.4298455 2.036218 3.440908 -3.7713203 1.4824021 -0.11106766 2.892882 0.94248265 1.8504878 0.19507256 2.936493 -1.2271559 0.9792598 -3.0789053 2.1828527 -1.242333 3.0005562 2.4986308	Gallate is a trihydroxybenzoate that is the conjugate base of gallic acid. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a gallic acid.
11768	-1.9896197 3.7412271 -3.3917058 -2.3972175 -0.4767967 -5.3958445 -3.4835386 2.2140641 -0.15758835 0.26784915 5.708505 -5.891442 1.0714847 8.075388 4.6775723 -0.6183535 4.6525683 2.8838549 -9.0504465 2.4359667 -2.1530426 -4.8742785 1.828023 -4.045546 2.3593357 -1.6796209 -0.6474653 7.225022 -2.1641846 -3.5093694 -1.7683047 -0.09500563 2.8301067 2.8217003 0.7566848 4.344393 0.08397992 0.56567615 0.9926988 -1.4295111 -0.20887761 0.36162236 0.1320017 -7.198886 0.73160756 -2.309189 7.0039706 -3.7901118 1.413445 4.2108917 5.6030107 0.46521825 2.267339 4.568659 -3.4112463 2.0695333 -5.9897075 -4.588046 -2.7562182 -1.0255314 -3.0104308 -0.40524757 -2.3318915 0.42854849 -2.4814796 0.20220664 1.182069 3.7059052 -3.5659647 7.008477 3.1994915 -0.41748074 -0.23144582 -0.28265095 -1.7063361 -4.882595 -5.7365675 8.518768 8.544953 8.963647 0.64993787 -4.1792793 0.18056351 0.9535897 -1.1437167 -0.5531266 0.09209567 -4.2765365 7.95159 -3.2340374 -0.91381466 -5.6692863 -1.7846855 0.66762614 0.9695074 2.3016913 1.3835602 0.27456716 -4.954643 0.39700168 -1.5358673 -6.222493 -7.4705834 -2.1556015 6.4380326 0.112663284 -1.1522629 -2.8448927 0.99351346 -2.0279236 -3.6294644 -3.7384443 -2.1999717 -0.73822343 6.0879316 -2.6219387 1.2410457 -2.1699605 2.0589 6.232613 3.5530689 -0.45966536 -6.0472393 -1.9420512 8.165884 -4.281589 5.0420394 3.5930989 -2.3575363 1.4710865 3.3371093 0.5819947 -7.3921146 -0.7635531 9.021846 5.0940742 -1.6015822 -4.241314 2.1231217 7.753956 -3.6655216 -1.7672373 -3.0434446 4.3538656 7.7056766 -4.720561 -3.2552972 -0.2046468 -5.909108 0.6999604 9.470564 -4.0528507 -14.38602 3.3525295 -1.776859 0.9449991 5.4571257 0.6733723 -2.839987 -7.0365167 -0.7233356 1.5807478 -3.2024138 -1.4534298 5.969591 -3.8334932 10.288119 3.467215 -1.8157692 -5.5766954 -1.3618749 -0.23803818 5.232617 -2.6335292 0.9491644 -2.1174212 3.705907 -0.14544612 -3.1942163 3.9883344 4.6498632 -2.328147 -7.4133472 -3.6401827 2.5520728 -2.1843243 -6.51044 5.22694 -1.3583136 0.016439438 3.3631403 0.5210777 1.5241578 -0.94171345 -7.587533 -2.0790439 4.298742 -2.8527656 -1.3259087 -0.7023966 1.5615315 -9.528935 2.404598 3.1839678 0.47705895 1.1022117 -0.29132408 -3.7071664 5.3374033 0.45764202 -0.21876347 8.761387 0.8566627 1.6457566 3.74405 -0.35231447 -0.8236396 3.7257445 -0.19131538 -3.1539886 1.603081 -7.19893 -3.033302 -0.99239457 -5.5940485 -1.0621244 6.6898117 -3.3624325 2.1762953 -5.7384157 4.088545 7.5538406 3.1706407 -1.7190964 -3.1018736 -0.25420868 -2.67765 -0.31984013 2.1116157 -3.4861014 -1.3206767 -7.4796677 -6.2232656 0.3137737 1.4398544 -3.7982337 3.638177 -1.0430096 -1.8303372 1.0162921 2.3882205 5.556628 3.2269626 -0.8610385 -2.11853 -1.3865291 2.8680508 -5.0809674 1.8672888 -4.8787785 0.21000302 -6.1637 -6.018613 3.2377315 -4.7611656 -0.23527026 1.6692564 2.1939852 0.67402387 3.6288166 3.3668325 -1.1558938 0.40573582 10.336621 8.115537 -1.3933736 4.6160507 3.882367 1.5393918 -2.2217271 -9.151425 -7.0778837 -5.1060395 6.273879 5.92592 -5.4340563 2.4052105 -0.5549278 6.6356063 1.5328163 -0.3093753 1.1933086 6.0353074 -1.4576651 1.7560861 -5.039076 4.220224 -0.94619554 2.061502 4.9017234	Anthragallol is a trihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1, 2 and 3. It has a role as a plant metabolite.
85739	1.5286698 8.639254 -0.33556274 -5.7059746 2.16523 -9.20467 -5.1499443 6.2217917 -2.653888 3.4550998 9.079032 -9.030037 1.0547843 0.6434005 0.59431934 -3.0573692 -2.9393013 0.17238182 -8.48453 4.690779 -8.203468 -7.964427 -2.5805461 -8.409633 -4.2109203 2.2369184 0.68337774 4.283359 -3.8830168 -5.7257233 -2.681209 -3.709619 2.6979365 4.0242186 1.7300856 7.4955945 -1.8358008 8.280696 0.73104787 5.9149036 -4.328441 -3.529984 -0.7473768 -0.608679 -3.7815745 2.3543117 5.1494274 -1.6591468 -5.0602126 2.8105242 8.172282 0.037098315 2.8838904 5.3034444 2.8197315 -3.2887447 2.064837 -1.0030291 -4.7073817 -0.615838 1.1973703 -2.286018 2.5829115 1.9264028 0.18674032 4.4056106 4.3543825 3.6004663 -0.73062897 0.9552413 2.068114 -2.117056 -1.3090091 3.044171 -3.5462492 -3.4535167 -1.645575 3.8394072 8.0531 2.1587205 -3.792444 -7.5684633 -2.2398965 2.272295 3.4274578 -5.249977 -1.3712915 2.7108557 5.8162494 1.3037848 -0.83905363 -0.33767843 0.0014948472 2.5124507 -1.4000628 1.6030055 3.8882794 -4.426357 -3.594711 2.8551774 -0.022018455 2.6188083 -4.038297 -2.4196963 -4.2232633 -0.8111707 0.28537533 -3.7706625 4.3394227 2.1482341 -8.580613 -1.6373974 -3.6026702 0.615101 2.2564943 -3.0155015 -3.1639585 1.2013117 2.3528552 7.679334 5.733493 -0.28553525 -7.681594 -6.9457407 6.46544 -4.95902 7.137974 7.521709 -2.386596 1.3634945 3.0083969 -5.1411047 -5.570791 4.1210394 3.0468042 2.1513128 0.2807069 -6.9637513 9.430985 1.0889388 1.7882943 -1.2067939 -0.26187253 6.069463 10.538891 -6.699936 -2.2486596 9.710365 -4.1269717 0.66569567 5.6490226 -3.0701492 -6.1337466 -1.2006423 0.29030445 1.9353718 6.6568966 3.0229075 2.0714214 -0.5581679 -5.8899565 0.14919536 -6.2052064 -2.4767513 4.6780643 -4.474106 8.503932 6.250665 -6.85177 -4.533904 2.3305168 2.825794 5.037227 -4.7171755 4.5154133 -1.9720229 13.413081 4.9548616 -7.7631855 -3.2394845 4.3791084 -1.555829 -6.7669706 -1.2786567 3.0648427 4.922944 -5.308926 2.4128616 2.4491377 1.6656733 6.447611 5.7196546 -1.3730776 -3.7674146 -9.280793 0.2285424 2.3032694 0.810718 -0.011758484 -2.2105432 -7.1153626 -6.500636 4.2275934 4.2394695 0.3709497 -2.2362273 2.9418035 -1.2515894 5.1445894 5.4812155 -3.4354093 5.5664525 0.06542455 1.9081842 2.9872835 -2.01593 -3.3695831 0.16254053 1.348319 -1.7309206 0.36882335 -1.1045103 -6.7892704 -0.80882275 -7.212498 -0.64835197 7.9285684 -4.764377 -0.07166247 -2.2795074 -1.0857857 8.635228 -0.71513206 -1.9401246 1.5229373 1.5478842 -1.0239267 2.0008087 2.6578844 0.94519603 3.0871835 -4.771656 -2.8397307 0.55254066 2.1767464 -2.1448507 5.507896 -0.709741 -5.736742 4.971756 2.7357273 6.478002 6.1647005 -1.2204967 -7.7027903 -3.4970622 6.9713545 -7.658163 0.79661006 -6.8498626 2.5268352 -5.478689 -0.056416586 2.2073917 -1.9042106 -0.84295183 2.0932364 2.7876987 5.787234 1.8778138 0.439677 1.2520077 6.689093 7.951219 10.935336 -2.4954526 4.916029 -0.0068954676 3.5790272 -1.6610749 -8.545543 -4.796105 -3.38527 2.520725 7.8402834 -2.1297886 2.2606814 -0.22974047 3.4137568 -0.8317601 9.94693 2.0275292 4.403337 -4.4624443 5.626245 -3.3198693 1.5073284 -0.08861982 3.7034967 3.2892778	N(6)-(2,4-dinitrophenyl)lysine is a lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position. It is a C-nitro compound, a lysine derivative and a non-proteinogenic alpha-amino acid. It contains a 4-aminobutyl group. It derives from a lysine.
126941	-1.9820968 11.1212225 -5.0463924 -6.9506283 2.8249059 -9.803574 -8.317955 8.374598 -4.419972 6.6844654 6.960868 -13.056554 1.3587321 8.023227 3.9756644 -5.9950824 1.2978234 -0.20569533 -16.896053 5.2582374 -8.26275 -5.1512737 -5.528603 -9.448208 -4.23937 1.8714533 -0.9982221 7.410397 -1.5446435 -11.124447 1.6936867 0.928666 2.942356 10.25277 5.729179 6.240773 0.05228718 7.7748604 4.728556 0.5381427 -3.4428315 2.6355517 -2.4792316 -3.998244 -9.4120035 -0.98660195 6.1716423 -1.729483 -0.688995 6.4597244 8.228271 -0.29036036 4.8213387 7.5306363 3.2769783 -1.9730614 0.42838362 -5.7354198 -5.537472 -3.9481544 -2.2549083 -2.9161408 5.158306 5.24697 -7.9425783 2.46298 1.9775889 1.4165053 -1.8250673 4.7951245 1.0763674 2.1541378 -10.262237 -0.24468261 -5.131321 1.4130111 -6.7449083 5.189599 7.962497 8.712502 -2.5825038 -6.9594975 1.6039655 5.051846 0.5682013 -0.75276613 1.9771651 3.8427343 6.9409776 -4.290358 -3.7664113 -4.8456945 -0.5455251 1.043385 -0.037833825 0.6043164 0.539111 -3.4628012 -4.356501 0.06324455 -1.0890392 -3.6818442 -8.134358 -3.3649561 2.2860088 -0.5016005 1.1214584 -1.589756 -0.08508967 6.3642945 -8.232718 -4.1518292 -9.6253605 -5.91603 8.74932 -4.0249524 7.2049775 7.4967327 4.038736 10.227697 6.5839796 -3.1169765 -11.004708 -1.6698177 10.237061 -7.6268125 16.718748 10.069576 -2.0766392 5.3683405 11.229071 1.8165635 -13.402673 7.285128 12.623511 2.4143932 -2.566801 -4.7576327 12.714421 5.6306987 -2.734782 -3.5343888 0.52572995 8.953924 11.004673 -9.909671 -4.1225257 7.368328 -14.243673 1.9066746 10.832623 -4.287929 -16.61874 2.339533 -3.8449435 -2.105286 10.276019 3.4130971 6.7356997 -9.667032 -4.50888 -2.1128695 -9.780358 -5.521065 5.6812334 -10.406008 17.503471 8.035317 -2.798065 -0.49285457 -0.18886341 -3.4143944 10.574164 -0.57405907 4.3707833 -4.726129 9.310835 2.6426454 -5.5736856 -4.0583878 7.752719 -4.554302 -3.520037 -1.2128546 10.957254 1.5527642 -7.4179006 4.3730626 1.4216799 0.6556106 15.809595 1.2401282 -1.7042698 -3.4870837 -5.8671927 -2.3142118 0.08854866 -0.8150081 1.6071597 -3.2700174 0.7132518 -9.64135 2.7972705 6.205091 0.31806928 2.1055176 4.286887 -1.6506569 11.462669 5.343306 -1.0360702 11.683836 7.2262836 6.3770947 8.462191 7.1595373 -3.410121 6.5385323 0.7539817 -2.5377233 1.0295863 -14.964751 -11.056963 2.5897238 -13.156373 -0.589725 5.573564 -4.7421656 -0.11458759 -2.8891797 -0.8454533 9.376755 -4.34629 -5.926879 0.049618915 5.941492 3.4565446 -0.7763974 3.190297 0.65310776 3.3784418 -6.2045393 -4.933005 0.26966578 -0.67337364 -5.206117 4.465556 0.013955325 -4.6833434 2.2033894 8.657429 4.337237 4.9532022 4.390985 -4.842847 2.2765837 7.501408 -8.809854 1.2278329 -8.698035 -0.43310046 -6.2404294 -6.490798 6.053367 -4.280634 1.631201 -0.083645925 2.8346024 3.4736063 3.7195373 -1.7061695 3.284718 5.809414 8.202179 15.228937 -7.5990586 3.7255216 1.4277573 -2.0740924 -1.690554 -7.102365 -6.352459 1.5715297 6.5765724 4.8146615 -4.574206 5.6470695 -2.2302191 3.1647556 -5.5212884 7.378426 -2.0312157 7.497232 -5.697396 -1.1089138 -9.091061 3.6570475 3.7433674 2.2642694 2.4206667	Methotrexate is a member of pteridines, a monocarboxylic acid amide and a dicarboxylic acid. It has a role as an antineoplastic agent, an antirheumatic drug, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a DNA synthesis inhibitor, an abortifacient, a dermatologic drug, an antimetabolite and an immunosuppressive agent. It derives from a L-glutamic acid. It is a conjugate acid of a methotrexate(1-).
440336	-0.29220226 8.812835 0.716717 -2.2829566 2.0053866 -13.764184 -5.911445 6.635538 5.0655704 6.4224787 3.8254156 -12.313957 -3.0047574 7.842507 3.390536 -3.1755586 2.189518 -2.2951236 -17.783428 5.6763325 -7.6601386 -6.893847 -12.38336 -5.9907227 -6.606978 2.6193414 -1.5873858 6.5503 0.2687367 -9.531142 1.857906 0.1785026 3.1613123 5.1919074 10.960608 0.3536468 -0.32493117 8.496734 4.6878796 0.15770802 -7.2220063 0.6475213 -1.8319626 -0.38535595 -8.164269 0.5281888 1.3482593 2.4521096 -1.3648973 7.3308706 7.922271 -2.1312783 4.346282 4.9616284 7.3867974 -1.9582807 -0.1828313 -1.8491006 -2.9737415 -4.6703176 0.08962246 -5.386531 3.917167 3.3888693 -6.657993 1.0816158 1.7895249 2.4773974 -0.051154166 1.7099915 1.602242 2.2509418 -8.626627 0.59248286 -2.5073256 -0.5279616 -7.81776 5.5583487 2.2349727 4.6216154 -4.1109705 -5.907913 0.28457838 7.1263437 0.68263084 -1.2591643 6.2883654 3.1538162 4.769928 -5.806648 -1.8522216 -2.3834028 2.253143 0.3451864 -2.872754 -1.097856 3.879386 -1.8351048 -2.4923701 -2.4335809 2.6534805 0.4072234 -8.992315 -0.057881072 3.2675471 -1.1645701 3.2190235 0.58463615 1.2568728 7.6446404 -4.426024 0.526998 -3.8482833 -3.7748225 9.349226 -3.1987193 2.078247 3.6792963 10.197141 7.697107 8.217862 -1.5521138 -12.4485655 -0.9947597 5.5830445 -8.435775 16.383286 6.803833 -3.162699 6.820725 4.138836 2.0987976 -9.354984 9.065044 15.202891 1.7767193 2.3923864 -1.517408 14.286685 8.380318 0.19288903 -1.7985309 5.1052604 7.772133 12.874587 -7.8693438 -5.140916 12.42834 -11.55533 1.7237668 7.3879504 -0.5543284 -13.96621 0.21226658 -1.4425594 2.1765387 12.974058 7.9472537 11.395215 -4.589046 -7.4431634 -0.336633 -9.19471 -5.80961 2.5492368 -8.977173 19.571789 6.3587513 -3.8157704 -0.43539682 1.5459074 -0.6656045 8.70241 -4.511278 2.9549956 -1.1666437 6.7635164 1.6477165 0.44661576 -1.2597228 0.069253266 -1.5218773 -2.3564515 -4.0510287 9.18027 -1.93293 -3.6931071 -2.675942 0.51689905 -2.9294825 13.180466 2.6336682 -0.25187457 -1.3454977 -4.6450167 2.959975 -1.6893122 -2.514708 1.5755807 -2.2243104 -0.23473221 -3.1447446 5.0822916 8.659238 1.7093686 0.039823905 2.895822 -5.1719537 6.8896337 6.2146306 2.3226545 4.3416386 0.7609411 5.5898676 1.9787152 7.089698 0.12117471 3.5725086 3.2813966 -3.9098501 -0.15997107 -10.004386 -5.9433613 3.3782768 -9.018232 -4.5647397 -2.7727306 -3.0677705 1.257533 -2.2464254 -0.9947597 5.274239 -2.5513456 -1.779419 0.39721456 2.753513 8.3653965 -0.8183272 -2.5547624 -3.1819243 0.91956544 -5.175588 -4.5347347 -0.2652864 3.8101926 -2.4702065 1.086032 -4.0032644 -3.7012408 -2.9220004 7.3186316 5.051908 2.1208131 2.5531657 1.3032193 6.0243783 1.0812138 -12.2567625 -3.959754 -3.5808554 -3.4832788 -5.8148556 -0.3393738 2.2724 -0.13218462 -1.1063546 3.0595863 2.3607357 2.1626937 -0.5210422 -1.2498605 4.6195297 5.6196294 1.8099159 12.713316 1.4488794 2.4195395 -3.9088147 -1.891886 1.457907 0.29186457 -3.3059528 0.7800789 -1.8437641 4.6158857 -6.6156178 -1.6944505 -4.4694595 3.1489859 -3.0130453 7.370328 -0.66871184 7.709432 -4.7291465 0.83310103 -7.943247 -0.35513508 1.0519707 2.3611958 2.172006	S-adenosyl-4-methylthio-2-oxobutanoic acid is a sulfonium compound comprising 4-methylthio-2-oxobutanoic acid having an adenosin-5'-yl group attached to the sulfur. It has a role as an Escherichia coli metabolite. It is a sulfonium compound and an organic cation. It derives from a 4-methylthio-2-oxobutanoic acid. It is a conjugate acid of a S-adenosyl-4-methylthio-2-oxobutanoate.
121945	-2.9566417 4.422025 -4.562437 -3.983563 2.5738945 -8.7352 -4.49978 6.2025695 -6.107971 4.2071624 6.9301558 -8.913253 -0.31283784 3.841346 4.613219 -4.747279 0.31847808 -0.4625261 -12.945437 5.178939 -8.085025 -4.5648413 -0.7424446 -8.365054 0.5816464 1.7837567 0.2549743 5.410556 -3.9114287 -8.594411 -1.2587276 -1.4060631 0.7948528 7.287318 2.5093663 6.484988 -1.5368531 8.313021 0.09377645 2.673204 -3.1138706 0.65177286 1.3508389 -3.068759 -6.1083527 0.14658938 5.785001 -3.1479897 -2.4425414 6.026463 5.9221387 0.81586003 4.910787 4.0018554 0.029220894 -0.94656384 -1.8623294 -2.7642188 -4.3767323 -3.11384 -0.8389977 -0.6881517 2.7819197 5.261489 -5.7558765 4.431992 0.8512182 0.8966793 -1.7973201 1.8385395 0.86357725 1.1131672 -3.9745457 2.699002 -3.367928 -1.8309717 -3.518544 5.857843 6.9354153 9.337856 -1.5071447 -3.9529996 -0.97346705 3.4232223 1.038192 -1.5681001 0.3843401 1.701031 7.538928 -0.9575161 -0.9816993 -3.5019085 -1.8305137 2.4744358 0.72962236 1.6365916 1.6227754 -2.7579286 -3.8159351 2.72119 -3.123193 -1.0051374 -5.199376 -0.6370963 0.36808175 0.91387707 -0.47318906 -4.0594616 1.2338562 2.3561778 -8.914586 -2.0408115 -7.023515 -4.036434 5.2620845 -2.4602888 4.084109 5.1777425 -0.6970805 10.52981 4.9380407 -0.44079432 -6.9645953 -2.069383 7.4439774 -8.334105 8.0521 7.119469 -0.38988078 3.273731 10.695394 -1.3155135 -7.4947767 5.112735 6.6209593 0.9028464 -1.0362741 -5.639017 5.3868833 2.7561011 -5.276086 -0.4826323 0.37060666 3.938823 11.694853 -7.223668 -3.0070906 4.7544684 -7.146816 1.0762906 9.625104 -6.877677 -8.776017 2.8524094 -2.63439 -0.6194845 5.3228645 0.69731283 4.529528 -6.101741 -3.0356321 -0.619717 -7.474515 -2.7036295 5.8022304 -4.6060934 10.886411 6.797607 -4.7668047 -0.9929217 1.6535256 1.664954 5.9804263 1.385481 2.7682724 -3.3479512 10.228135 3.698198 -10.768407 -5.929876 8.013444 0.38555497 -6.566621 -0.14007062 5.803179 3.4093456 -6.04277 3.1642253 -0.17158243 1.740689 9.546207 2.7583344 1.5555693 -1.4537224 -3.2160056 -2.6737223 4.1645093 1.689771 -0.7877513 -1.227062 -1.5033114 -10.352588 3.4197636 3.056133 1.6512134 0.8694071 2.550942 -0.06991429 6.218993 4.5590925 -3.1796162 7.127194 2.3858662 0.6942245 6.239535 2.4736729 -4.0920067 2.7928734 0.046456393 -2.587478 -1.6527932 -4.688035 -7.684762 -0.565522 -9.210111 -0.96082973 2.792258 0.446125 -0.123021126 0.99172217 1.6078459 10.269219 -2.110618 -2.4307132 -1.0999057 2.1984715 0.64862686 -0.40713936 -0.72067994 -1.319287 1.0664566 -3.1357028 -1.4042782 0.14392936 -2.7053924 -1.356591 4.658272 -1.8272399 -6.0220733 3.2950594 4.7737465 4.298707 4.0412774 1.6697509 -6.025237 -0.430845 5.803166 -5.9484444 1.3601097 -5.357562 1.2486231 -4.3098683 -3.21625 3.0442522 -2.2436635 -0.32101336 1.2364728 1.6889513 3.7717924 4.499791 -0.07649526 -2.7768214 2.8541362 9.547502 11.175303 -3.7540634 0.053519867 3.0403872 2.7303028 -4.3548346 -9.794881 -7.1025267 -3.2557492 6.5308795 6.913774 -3.599385 7.4795046 -0.6897396 6.8129697 0.49204785 7.478857 -1.4814 7.3374114 -3.0530312 0.615842 -7.2534857 2.40713 3.4081755 5.1352396 3.8096411	N(6)-dansyl-L-lysine is an L-lysine derivative with a dansyl group at the N(6)-position. It has a role as an epitope. It is a L-lysine derivative, a non-proteinogenic L-alpha-amino acid and a sulfonamide.
22034936	-0.10541481 4.251467 -0.583444 -2.0185409 0.42815813 -5.6773996 -3.5854604 3.0151892 -1.9836078 2.994277 6.5024843 -4.8319926 1.67484 4.4352922 2.7478726 -0.9525043 1.3083419 0.7987635 -5.9155703 2.1767569 -3.8362875 -3.9517014 -0.6821345 -4.0030217 -1.5672834 -0.22322398 0.26659566 4.816255 -2.1052122 -1.9080794 -2.1296499 -2.3622606 1.5923944 1.4162675 1.2195764 4.397718 0.7936474 3.0343115 0.628577 1.2927395 -1.3966873 -2.4126377 0.42972025 -1.9929618 -0.8115338 1.0394789 5.6457434 -2.6366026 -1.8520207 2.161145 4.7747703 -0.26115635 2.729977 3.1246686 0.25225127 -0.52646697 -2.5684159 -2.123807 -3.2294176 0.33835152 -0.1571884 -0.6086684 -0.60437584 0.32325274 0.025020301 1.4638852 1.8398321 1.6556232 0.79390997 0.26451874 1.8456603 -1.3641387 0.19705708 1.5259118 -1.6837722 -2.7444034 -2.0063348 3.3905356 5.757958 1.9063493 -0.31199345 -4.2707663 -0.576527 -0.30720243 0.81200016 -1.9209582 -0.58331096 -0.23280725 3.195037 0.04187963 -0.2752753 -0.8562827 0.39558625 0.22142617 -0.5612044 0.8667588 2.0952022 -1.766382 -3.0065777 -0.11522624 -0.17874652 -0.87632596 -3.6166074 -1.9069484 -0.33182243 0.12676047 0.2067795 -2.8529677 3.453128 -0.6856103 -4.9713526 -1.7619876 -2.5407565 -0.09165938 1.9025288 -1.7851703 -1.125507 -0.48101294 1.0976875 4.0886245 3.3879938 0.18218078 -3.2134256 -4.0849776 4.9101186 -3.9789898 3.0970895 4.147795 -1.5219651 0.62310153 0.81681526 -2.1195679 -4.408771 0.76100326 2.42815 2.627604 0.49109572 -4.8892946 4.419953 2.6284633 0.09100224 -0.75038946 -0.5706331 3.8270192 5.8866143 -3.4756606 -0.17881188 3.499353 -3.1761956 0.3782577 4.2913933 -2.3042305 -6.451527 -1.2336937 -0.25670362 1.34028 3.3972745 0.74782157 0.2821954 -1.7734238 -3.0609107 1.6806375 -1.9789661 -1.1192193 3.97401 -2.1065278 4.526133 3.222435 -3.385528 -3.790221 1.2535578 2.080571 3.4991696 -2.486656 2.4435778 -1.1555662 5.6906123 1.1502271 -3.3821645 0.78218323 2.9714525 -0.9985083 -4.775714 -1.8777026 1.6912591 0.10524152 -4.021166 2.147727 -0.052492306 0.27293137 3.7706978 2.0499015 0.051422894 -1.0737077 -5.6742916 0.43009657 2.4378414 -0.4462728 -0.68548554 -0.84400606 -2.4399662 -5.320085 2.8391433 1.7859517 -0.14849582 -0.33096248 0.7021704 -0.9811291 3.3388255 2.562026 -2.3740723 4.2541842 0.7418734 0.1535007 1.9532216 -2.2483983 -0.6895759 0.5070367 -0.19460328 -2.0126793 0.7729965 -2.4580164 -3.8337862 -0.6809542 -3.00597 -0.42331585 5.9931407 -3.0889792 0.34110272 -3.5470462 0.8837904 4.7851014 1.2902086 -0.39337462 -0.13250452 0.42347708 -2.1093025 0.09522602 1.3027864 -0.2566116 0.8279586 -3.406462 -2.0533102 -0.13401246 1.2546905 -0.89951146 2.5854335 0.88768846 -2.9840958 3.2621536 0.6874478 4.7850375 3.5258706 -0.4905476 -3.6287763 -2.9262016 3.3473146 -4.5979657 0.73636234 -4.2686334 1.5658287 -3.168385 -1.7354658 0.96050537 -4.100857 -0.16375309 0.956357 1.4412887 2.7398486 3.0705574 1.11812 -0.09044352 2.008729 5.970121 6.081868 -1.5687804 4.2157464 2.0830605 2.2680857 -0.78195965 -6.069599 -3.2081833 -4.2888317 2.787751 4.5003853 -2.3238404 1.9597462 -0.42001238 3.4600232 1.1293163 3.4426196 1.3892709 2.9318044 -1.8265679 2.8489103 -0.21118098 0.66858584 -0.8406628 2.228506 1.3925172	4-hydroxy-3-nitrophenylacetaldehyde is a C-nitro compound that is phenylacetaldehyde substituted at positions 3 and 4 by nitro and hydroxy groups respectively. It is a member of phenylacetaldehydes and a member of 2-nitrophenols. It is a conjugate acid of a 4-hydroxy-3-nitrophenylacetaldehyde(1-).
31401	6.6725497 5.4917436 -1.7529404 -3.239233 -4.2078004 -7.713083 -3.8476794 1.0880669 1.8394246 9.234068 5.3722 -7.9209156 -2.2404637 8.940282 1.0814351 1.35273 10.018453 -3.5637882 -10.8225155 6.6253433 -8.049363 -9.333308 -8.719118 -2.9968755 -9.998678 3.9306452 3.059054 15.963382 -1.3295181 -7.37006 0.8691893 2.4456692 -1.5007777 8.220517 12.355645 0.12770422 -2.6454306 5.729224 -5.6726904 1.872608 -7.615925 1.124183 10.372327 0.09207411 -4.192135 -1.8629014 2.9833167 0.114325464 -1.9044805 7.252588 5.1132197 -4.0675173 6.4754586 -1.1696798 3.8885865 5.3152485 0.5317082 7.2522974 -1.1199741 -1.2010648 6.7190366 -8.690523 -1.4645549 12.338298 -5.035001 -2.887919 3.1584392 4.972836 3.0796719 -5.8409615 -4.8093953 4.225723 -7.4454675 0.65823245 3.880937 -6.566396 -4.4191375 9.100368 3.789435 3.9213815 -4.228361 -2.9491158 -1.7586637 8.742573 2.9212646 -8.308568 5.7646585 -3.460404 12.82647 -5.0941024 4.5682077 -1.1044223 -2.8429027 2.7625365 -2.981701 5.2206693 -0.65177387 0.5418589 -3.9758785 -3.0414324 2.1703691 -7.535152 -9.874495 0.061165087 6.222916 5.2223177 -9.598736 -6.246883 -6.181348 9.226772 -9.5084505 2.7260802 5.6191816 -0.71578026 7.1610384 -7.465321 -0.5568697 1.4481621 6.584293 8.56219 4.5230885 3.51855 -5.8835063 -2.5167432 6.4522014 -11.783305 10.898997 5.42323 -6.898179 7.38717 4.5451117 2.108341 -10.834337 3.047323 8.974426 1.2834183 6.4724545 3.8166099 10.908756 7.577901 -7.2687054 1.8602285 1.8979183 5.5283394 2.9256394 -5.434888 -8.225955 7.6442876 -6.210577 1.344049 -2.304821 -1.4662902 -7.971197 2.3118656 4.881368 -2.2627063 8.8860655 6.147285 9.136481 -3.460931 -10.760352 1.3482363 -7.665363 -4.5236945 -12.007327 -3.3987033 11.705197 3.7345386 -6.8911395 -2.8477056 -1.0413651 4.7882385 2.1459842 2.3712718 -3.3404038 -3.100355 3.120819 11.359115 -3.713526 0.91330224 -2.792933 5.5308795 -7.6947193 1.4115112 6.0648637 1.0208902 -0.31777942 -3.011345 3.5557544 4.581554 8.903484 8.581489 5.0223217 -7.3439646 2.080714 4.591352 6.9925385 2.0940306 3.655261 4.2461 3.5192077 2.6624556 7.0431356 8.130531 4.944811 4.4349036 3.283013 -0.40428162 2.4368145 6.6777377 1.5195353 -1.965064 -7.009262 -6.5685797 1.8856486 3.1697521 0.73755264 -4.861392 0.26609817 -1.0381303 3.8556762 -5.6422286 -4.649106 2.6003332 -1.353821 -7.9505625 -6.6734285 2.4996266 -1.332853 7.174323 0.9666088 -1.8128341 2.9611366 0.6681298 1.8034285 3.7602592 6.5364943 0.8810217 -1.6713804 -8.778645 -6.7384677 -1.339241 -3.9076087 2.8908246 -3.8857374 -0.5713542 -1.8272971 4.405866 -3.5228841 -5.8910236 5.5146427 0.94099575 -3.8282046 3.956055 0.6378705 8.211282 6.415138 -5.7790318 -1.251657 3.1355755 -6.008938 0.536868 -4.2532363 0.5496433 -4.1928816 -2.8956182 3.0878317 -3.5935378 6.837261 -1.3998694 -2.88107 -1.8738966 -2.397228 5.20722 9.85728 1.0968024 -1.5947995 -3.9882934 -2.308326 -6.829734 -8.002413 -3.5053954 2.618929 -0.5252305 1.5096474 -9.448252 -12.096368 -3.1094985 11.099896 3.7717812 3.49014 -3.1678247 14.1412525 -0.66498315 -4.4539466 -13.670551 1.4014754 -2.8502138 3.8039103 5.624832	Ursodeoxycholic acid is a bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of an ursodeoxycholate.
3100	-3.1261969 5.6430173 -2.4447052 -2.4750657 2.3347602 -4.592617 -6.772659 2.3401237 -7.8238816 3.6067946 4.5910797 -3.858191 0.33304977 4.7871685 4.320034 -1.6036053 -0.041984547 0.11577755 -7.551397 3.7296917 -4.4569893 -0.14759609 0.14218044 -6.5128136 0.2773129 0.6241828 -2.281382 6.212759 0.09128092 -7.2173934 -0.741228 -1.4096915 -0.83368206 2.746482 1.4441309 3.0870285 1.4426293 5.0742826 -2.2230844 -0.8961221 -4.1819563 1.4354868 3.5393813 -3.2680056 -4.0600944 -2.1238415 5.698781 -3.9632583 -0.52066046 2.619317 5.9999495 -1.6800631 2.9047792 -0.67940176 -2.9414153 -2.3775299 -0.7307971 -4.211015 -4.5191283 -0.46424225 -4.174278 0.89974135 1.8545738 5.6134195 -0.6218424 3.458246 -2.7006576 -4.021122 -1.5085938 1.4173495 -2.0496964 4.850914 -2.6740022 2.9544854 -2.530052 0.583441 -1.9803348 5.827398 3.7349777 5.5836983 1.2657394 -1.074476 1.5468885 -0.45656034 -2.504007 -1.8082016 4.746827 -1.708272 7.779569 0.35148746 -0.7891436 -5.809053 -0.855646 1.2057719 -0.044196907 1.2652669 -2.591823 -0.87194717 -3.1548877 -0.3440877 -2.0138695 -2.3230855 -2.5181568 -2.7648873 1.2324414 2.8314965 0.24741995 -4.5253067 0.055900685 1.4944961 -3.7904685 -5.555787 -7.393539 -3.5985303 4.976788 -2.9789796 3.391604 3.7522318 -2.3436291 4.598494 1.3746145 0.3486973 -4.738359 0.3541298 6.9879622 -9.164193 4.422533 6.079101 1.5307868 0.3721614 7.4461927 -1.1706761 -8.09507 3.6919546 3.6293683 2.7040443 -3.266768 -5.7007604 -0.080218844 0.34439602 -4.773592 2.0718796 0.12140657 1.8660623 8.937039 -5.332512 1.4777924 1.1666155 -5.953855 2.8417568 8.425752 -6.892422 -9.795969 3.3411763 -1.1570386 -1.3237298 1.7496347 -1.0037711 2.4814231 -8.00242 -0.6114708 -1.1419903 -5.64985 -2.3615024 2.6269624 -1.1028596 9.960831 4.8529263 -1.5981725 -0.30019727 1.1254015 -1.2438619 5.0230618 1.7675288 3.6453316 -5.892888 5.3538055 -0.4644785 -10.010521 -2.9721272 6.956387 0.47501406 -5.2958236 -0.7625395 4.1162543 1.8341796 -6.369893 4.0817394 -3.231696 -0.16220792 6.3309307 -0.7937054 -1.0250795 -2.3256438 -3.2598398 -3.6311343 3.023954 1.4467453 -1.2003396 1.4689977 1.6281917 -7.584069 1.9986408 1.3785398 3.6374383 -0.6067942 0.9762715 -1.2270513 2.9871202 2.6659875 -1.2969067 5.19932 2.086804 0.58615345 3.8141637 1.897655 -3.555915 4.828091 -0.18392283 -2.509434 1.8323206 -6.877646 -4.202205 -2.917131 -8.282812 0.12132666 4.7705774 -0.97522247 -0.42392522 -1.1650952 3.2569423 8.183885 1.3319459 -1.2657733 -1.1295738 1.2695374 -3.48574 -0.29133603 -0.4102877 -0.68656623 -0.20873678 -2.4217963 -1.174407 -0.37327656 -2.01069 -1.7185326 1.9353937 -0.4628789 -5.439177 2.9093313 1.6787549 4.7806015 4.471966 -0.25513622 -3.3643036 -0.18200487 3.7788992 -4.4792995 0.47754785 -4.269713 -0.38985723 0.09214941 -4.1189604 1.1533247 -2.1675234 -0.5318078 -2.0385513 0.5513576 1.7101566 5.274964 0.12859562 -3.4597511 1.5648775 6.3307033 11.249596 -3.785588 0.58834624 3.039031 0.06287201 -2.6839223 -7.2371097 -8.021187 -5.3907065 6.0511017 2.780993 -0.7027655 6.3758974 -1.9442232 3.9288428 0.05460988 1.3843762 1.9586332 5.4576497 -2.9334946 2.5318842 -5.8501096 1.5092922 2.9699965 1.7343522 2.8957057	Diphenhydramine is an ether that is the benzhydryl ether of 2-(dimethylamino)ethanol. It is a H1-receptor antagonist used as a antipruritic and antitussive drug. It has a role as a H1-receptor antagonist, an antiemetic, a sedative, an anti-allergic agent, a muscarinic antagonist, an antiparkinson drug, an antipruritic drug, a local anaesthetic, an antidyskinesia agent, an antitussive and a oneirogen. It is an ether and a tertiary amino compound.
91972241	12.616895 26.805485 8.659213 -15.259947 6.2531796 -28.23156 -10.961725 18.779259 -6.7945614 21.359905 30.920671 -21.305552 3.5447185 7.028783 6.64646 -15.101655 8.754602 8.6520605 -42.652763 11.951367 -22.310835 -18.62954 -16.463799 -29.430853 -21.772923 16.507917 5.6855354 30.218792 -14.905897 -21.032059 -0.44332206 -9.563303 -1.9393492 20.03342 33.729218 17.002094 1.2578303 33.044834 -1.7010229 13.042722 -11.293516 -15.449873 -6.043656 -9.806326 -28.11676 4.213533 6.6382227 2.3891675 -7.3348475 12.859847 32.54135 6.3663964 23.196241 17.92894 22.057552 -15.201127 1.7027032 -1.9411994 -7.710335 -16.701508 5.3145127 -25.045633 6.943319 29.256372 4.301912 0.4391255 8.115422 0.29455346 10.8920355 -10.182504 4.3090563 2.558718 -23.448446 11.356747 -3.4776247 6.7052293 -19.979107 17.545322 10.899897 7.872001 -14.655059 -9.916387 2.1877732 20.758251 5.136939 -2.6406078 12.33186 8.753396 29.83728 -19.525057 -0.43619817 5.765612 17.402702 -1.7065132 -9.806967 -1.9136951 14.220445 -0.75062156 10.1702385 11.87286 15.548575 12.391725 -16.936705 -1.9173374 -14.8512 5.6245656 2.0149024 -0.22632211 15.153652 31.705736 -24.184113 0.4831387 -25.253508 -7.85689 14.295708 2.5771985 -11.56361 8.6287565 22.977213 25.299906 38.152912 -0.8032483 -22.662327 0.42853713 22.507395 -47.364815 38.03659 32.31324 -5.9328628 33.177593 26.803314 -12.333883 -21.243551 21.063587 33.5796 -4.1296115 14.275087 0.5713275 40.11299 18.07358 -6.182693 -5.1660657 8.002985 21.76402 38.043945 -41.767895 -10.152572 39.87077 -32.41638 1.5525656 14.836646 -0.6720098 -33.11895 4.476209 -10.748108 8.269686 18.207964 31.878769 40.85949 -13.019506 -26.21651 9.706692 -23.201834 -18.18583 22.31313 -8.769401 28.139969 25.758196 -22.161217 7.984479 8.615204 21.507023 8.688791 -3.3521447 0.6752791 -4.5045185 38.672897 12.685342 -11.423261 -15.8041525 2.075778 3.5219142 -11.738932 -3.2700887 21.454824 4.6261287 -7.0198507 -4.9148808 10.3510275 10.433192 15.650693 27.782974 0.911624 -4.6926255 -5.0380683 10.93422 7.9929514 3.7826133 5.6722646 2.1847672 -11.973448 -9.098958 14.329443 16.925873 7.5464954 -5.4426765 3.6482427 -7.9852962 15.328044 9.582305 -4.4087443 5.2316103 10.263932 -10.474002 2.8909647 5.242701 -5.1780066 -0.6740929 22.04698 -6.5991673 -8.1062355 4.2663007 -16.8383 11.442126 -39.487705 -3.8613353 -13.969131 -3.6777778 -6.4056787 6.962615 3.1669095 14.908895 -8.596729 -13.374055 4.4946637 2.2268138 32.832867 -7.4132237 -10.890387 -9.330509 4.2044563 -3.6437085 2.1641202 -10.396821 12.895874 6.6044226 2.523316 -6.6635904 -8.731948 16.03973 24.200964 7.906699 4.4420543 2.6237755 2.7630875 1.0894599 16.463644 -24.882404 -17.343567 -12.186399 4.3959665 -14.321839 -6.682825 -9.438623 11.829511 -2.4330566 12.189291 -4.1577735 21.37332 -9.420913 -8.343607 2.425728 13.772528 2.592801 18.102564 22.803312 -3.127941 -12.78616 12.524598 -3.888851 -6.4809527 -1.4392984 -14.903505 0.9586719 23.773287 2.540825 1.92002 -13.013866 16.508575 6.0770373 23.444193 3.8568654 20.642591 -6.0724 10.845956 -19.006319 2.7913067 9.847152 7.570311 10.822939	(14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) resulting from the deprotonation of the phosphate and diphosphate groups of (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA. It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA.
7021820	-1.1584961 3.8954911 -1.1238637 -6.0965514 2.7221591 -8.533245 -2.7209318 4.9338684 -4.7873335 1.4638098 4.229781 -8.165799 0.6724532 0.8155392 -0.725389 -2.3874125 -0.84288645 0.67243314 -9.080339 3.5896437 -6.5133486 -5.1272182 -2.4255168 -8.189243 -0.092805475 2.5268972 1.0336149 4.18436 -4.088787 -5.1006904 0.021409381 -2.9333665 2.5023546 4.131782 1.306172 4.1575956 -1.1703293 4.416782 0.29350114 5.8248963 -2.604326 -0.8887942 -0.22743542 -2.0335202 -7.411748 -0.9827228 1.6597601 1.688267 -2.4205287 6.0779366 4.5324407 2.699474 0.6945657 3.8918648 1.755906 -1.4080516 1.023833 -1.7769588 -1.186374 -2.451282 -3.2347069 -3.121053 4.878528 4.2832203 -3.0528147 3.6158948 1.9961143 1.2938639 -1.1507478 2.7611828 1.2149868 3.7521024 -4.267118 1.8901155 -3.6634932 -1.0329164 -3.4634657 3.1235602 2.8691542 6.294294 -5.0439215 -3.9698799 -0.6904521 3.4746845 2.7857788 -2.649256 1.7514228 2.7780526 7.2592387 -1.1706622 -0.5100389 -1.5731109 -1.4075507 2.3036792 -0.68507874 0.39655 0.34745693 -0.9097508 -5.017969 2.8851833 2.0954435 1.5644892 -4.866814 -3.86892 1.4230633 -0.96187145 -0.34594417 -0.874298 0.970714 3.5584338 -5.00048 -3.6229353 -5.699277 -0.17012593 3.5409207 -3.5818536 3.998289 2.6246724 2.8743715 6.196907 2.5356312 0.5107933 -7.215016 -0.91475904 4.881352 -6.695024 6.3530617 9.636512 -0.34447718 1.2884016 9.009327 0.4466421 -5.280032 4.1903014 6.748079 0.056739166 -2.3932354 -1.7056236 9.387954 0.22444071 -1.782738 -0.70186913 1.9853044 5.82454 10.704291 -9.775069 -2.9866753 5.529105 -7.7502794 1.8292496 6.636601 -2.2414017 -6.9578166 2.4276855 -3.1319883 2.5050855 7.482114 3.9215994 4.70807 -3.9958925 -5.8039556 -0.16912833 -3.565495 -5.8055363 4.4796805 -4.9344482 11.611073 3.9368806 -2.8229818 -0.96101606 -0.8803054 3.5395951 3.7890916 -0.65197605 0.63305664 -3.6428416 11.221244 4.142476 -10.340868 -8.713837 6.8585367 -2.1374207 -6.627016 0.08325962 7.098624 3.7373512 -3.421284 0.088271275 2.590983 4.1490717 8.127246 4.3971887 0.93088955 -4.251462 -4.818853 1.5129489 1.7384789 2.9993138 1.3658589 -2.4720554 -4.456232 -7.026386 2.174347 2.8550408 0.8587537 -2.345471 2.4860842 0.9737645 5.1818433 3.2778587 -0.11242801 3.3342092 1.5415175 -1.388984 2.7995546 2.5261753 -6.4095902 0.6230872 3.1893778 -2.0150354 -0.074226655 -1.4256105 -5.466674 2.0170588 -10.88328 0.42392576 -0.91911817 -0.028783582 -4.873492 2.5127017 0.58521414 6.1040697 -4.36876 -2.9981546 -0.17030704 2.2621014 3.203259 0.3692053 0.06686799 0.052878916 1.5957708 -1.4944404 -0.5452909 0.14627752 2.1707504 -3.739228 0.52814394 -1.5181491 -4.087602 3.4281273 5.080254 4.5674787 -0.5380465 2.9980493 -3.7581673 -0.26669425 6.1266828 -6.5063653 0.68895996 -2.7247765 0.5042848 -5.4163756 -2.6284935 0.68422526 0.012205422 -0.6823426 3.187326 1.6982636 4.7674885 -0.42043757 -2.0261018 0.15690273 1.8925784 5.576831 8.335318 -1.132512 0.12159708 1.5753673 -0.7686675 -0.9033875 -6.0357037 -5.1931596 -2.3428118 3.538814 7.298559 -2.4684348 3.0956876 1.1205062 4.907371 -0.42240727 7.709631 -0.7697119 5.9932766 -2.7610395 -0.26938733 -6.346203 2.8882313 -0.20717874 3.0718756 3.9821494	Lys-Tyr is a dipeptide formed from L-lysine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-lysine and a L-tyrosine.
84224	-0.39459023 4.5627303 -3.9179072 -2.316338 0.36433962 -3.6764307 -6.9191184 -0.7427025 1.0267109 -2.2384255 4.956591 -4.630411 -0.90254366 3.8125412 0.06073878 0.50062615 3.8713732 0.09233193 -10.531606 3.264938 -2.3246434 -2.838401 1.1831533 -2.8509917 -1.227755 -1.4900601 -2.1902509 4.857306 1.097299 -2.382579 -0.22463703 -1.8356872 5.3897777 6.7142744 2.1340852 4.898967 -0.20713903 1.1671878 3.6164596 -1.427898 -2.1411567 -1.1156669 -1.4490936 -5.4160924 -1.6405147 -1.7325923 3.009037 -4.6742234 0.45889217 2.5327144 2.5457318 0.044993043 4.3731565 4.1442695 2.1512387 3.3430002 -3.4106576 -2.8085415 -4.934197 -2.3127704 0.04255064 0.3170381 1.0907775 3.6513867 -2.2149951 0.42370746 2.453736 4.9227133 -1.6095581 4.5598655 2.1240888 3.3757834 -3.0489419 -2.217462 -1.6696304 -0.30047566 -1.5031009 4.3033385 7.1874776 7.375795 -0.71278435 -4.5515885 -1.4080777 1.3030564 -0.47429192 -1.4600278 -2.2940261 1.974114 5.9200277 -1.5248363 -1.2875334 -1.8245504 0.57081074 2.4324102 -1.0767316 3.0283182 -1.3595393 1.2867712 -2.3981333 0.13894406 3.5095797 -2.7742648 -5.7382007 -2.0633461 1.3177943 0.11760017 1.3165305 -1.1726204 0.049115527 1.5847707 -1.9510483 -3.2521102 -2.9055142 -2.2502048 4.0445766 -1.5963943 2.126436 2.3377907 0.4487328 2.051458 3.1040137 -5.2830596 -4.5495887 -1.5851701 2.9226599 -1.5346878 6.1083107 0.51779616 -1.0495288 1.5415788 2.727798 -1.2612069 -6.9246244 6.2071395 6.496903 2.2089186 0.23661825 -0.15273863 4.686292 4.1040554 0.5057472 -2.7716792 -2.1076229 -0.033885688 3.685803 -5.564734 -3.9846523 5.14139 -5.1859503 -1.3094425 3.8601985 0.13898705 -6.3339624 0.3801919 0.11176794 0.68774605 6.360673 -0.18798539 -1.4575449 -3.5010583 -1.4330597 -1.2412758 -4.4526896 -1.979368 2.6413546 -5.5891137 10.2767315 4.433929 -3.4027598 -0.56926763 -1.2461467 0.3179117 5.7107315 -2.5318947 2.6276233 -2.5744815 2.2499528 -2.30641 -0.63744885 -0.6822541 2.1409745 -0.5266213 -1.6583066 -3.3144503 3.9136515 0.012549281 -5.2384853 3.0806797 1.0526382 -0.39744708 5.811342 1.0274647 0.20147774 -0.79798853 -4.1759353 -1.2616143 1.2435997 -5.0185146 -0.51251 -2.285418 1.2607034 -5.0872297 2.4864523 1.7512727 0.42323944 1.5904775 -0.11446054 -0.059645593 4.4258637 0.29909253 -4.8015757 5.903042 3.4267871 2.1221318 3.1475098 0.89487916 -1.0727584 0.6773299 -1.2350271 1.0816351 3.0979545 -7.222597 -3.1915479 1.7494977 -2.8678536 -0.8156 3.1829264 -8.620472 2.5603662 -3.3827975 3.3241575 4.74716 0.37529182 -0.3920104 -0.37467143 2.5054696 2.7586982 -0.60481095 -0.47265038 3.8479865 0.24826875 -4.799042 -1.107033 3.0726902 -2.6355426 -1.7953428 4.3445144 1.5789741 -1.9510534 -0.30022573 1.2450656 1.0686238 2.1529868 -1.9365894 -2.2104466 -0.63214797 2.5800714 -2.1963918 3.520538 -3.6296043 0.1009524 -1.2408173 -1.6987814 3.3572118 -2.4651482 -0.9931227 -1.2812836 2.229867 1.0071447 1.8907429 2.449719 -2.280056 3.2401621 5.708775 6.2719693 -4.2308426 2.2073627 2.4783974 -2.3321471 0.18066764 -6.01311 -3.9161544 -1.936311 3.0722172 0.52618504 0.39818603 3.6544383 -1.6092584 -0.4240259 -5.0354733 1.7626867 1.7888284 1.982807 -4.5940495 3.192578 -1.3017347 1.8276317 3.8948872 -1.7857012 1.2262193	Picloram-methyl is a methyl ester resulting from the formal condensation of the carboxy group of picloram with methanol. It has a role as a herbicide. It is an aminopyridine, a chloropyridine and a methyl ester. It derives from a picloram.
1122	-0.9039198 2.4087386 -1.0169961 -0.80838937 -2.1294272 -3.1194808 -0.37156987 1.2254896 -1.4509649 0.9184091 2.0093813 -2.2527058 0.18404995 0.90912867 -0.23698804 -0.6228874 0.7677971 -0.020255078 -4.4278183 1.4735457 -1.8558193 -2.2438893 -0.8425247 -1.5702962 -1.9778397 -0.059040688 1.0042295 1.7700491 -1.0780773 -1.6949018 -0.3798036 -1.1430185 0.20935124 2.2976353 2.1254337 3.108582 0.06945293 1.1327688 -0.07655755 2.2720687 -0.987643 -0.051850766 -0.40922534 -0.3015114 -2.1189506 1.0067308 0.7571951 0.33695316 -1.4239697 1.7597225 2.1312857 0.9842289 0.59054524 0.96666735 1.329506 0.9368439 -0.4944256 0.7498616 -0.0043572783 -0.75444174 0.17216337 -1.5793961 1.134093 2.0518568 -2.1128104 1.6807669 2.123888 0.76513076 0.91718274 -0.69371796 1.7582392 2.0798132 -1.1754723 0.04620213 -0.995579 -0.5463151 -1.6969001 0.8283596 0.37663272 2.2876441 -2.226552 -1.8827269 0.123417474 1.5182991 0.7584264 -2.2860475 -1.0963506 0.8497954 1.7617897 0.068874165 -0.3649582 -0.5852259 -0.017528534 1.390353 -0.35547358 1.1629084 0.24820936 -0.7645267 -1.5593768 -0.4265746 1.1082428 -0.382155 -1.8862094 -2.1053026 -0.19094908 -0.5743244 -2.0616226 1.0610434 0.15778193 -0.19262283 -1.5667856 -1.6535786 -1.5442847 -0.2804544 0.036169946 -0.45157558 -0.63128895 1.8585026 0.8049122 1.7053695 0.56079215 0.7137136 -1.1859286 -0.9881909 0.29809526 -1.5153812 2.653859 2.7541742 -1.5973209 -0.3011125 1.6681596 0.92638034 -1.8727562 0.73746395 2.0378134 -0.68794346 -0.13457558 -0.559594 3.848827 0.26620984 -0.20637603 -0.047739804 0.06832898 2.1733122 3.0466084 -3.004151 -1.2325021 1.5003104 -0.5819392 -0.1783185 0.40807024 -0.75289035 -2.6696446 0.47569016 1.2008526 0.4924559 2.3397145 0.8687059 1.8578037 -0.5521085 -2.3273203 1.5618167 0.39764738 -1.3178333 0.60531396 -1.2653141 3.0088427 0.9735978 -0.9948628 -0.36509705 -0.48634094 2.3537655 0.91258484 -0.37432146 -0.80827 0.09265354 3.427354 1.8870258 -1.5162306 -2.5418878 0.63425195 -1.2147611 -3.1868176 0.83940524 1.2627872 0.70557356 -1.0158675 -0.49746126 1.4811931 0.4514532 2.1230433 2.1351466 2.0026138 -1.2238714 -0.17601272 0.93233836 1.7955558 0.5549206 0.23441282 -0.52681273 -1.5876942 0.3708002 0.7131212 1.1998386 0.361345 0.32540336 0.7643013 0.37905145 2.2417283 0.9526459 1.0464935 0.3326518 0.476453 -0.47097582 1.2936027 -0.6074455 -0.7271344 -0.8912792 1.6615045 -0.6684386 -0.86664504 1.3935794 -1.298785 1.5742263 -1.9716576 0.46742278 -1.4303262 1.37301 -1.8556025 1.5245516 0.017151922 1.0288019 -0.99224514 0.116811395 0.93015444 -0.8023995 0.36917168 -0.8601217 -1.5893917 -1.4033235 -0.9904016 0.00041534007 0.08226161 -0.19937345 1.1071082 -0.62828755 -1.2793543 -0.064228006 -1.5864587 0.9101049 2.1552908 0.82143927 -0.34116113 1.873006 -0.36794066 -0.9067333 1.6160245 -0.8438806 0.29800206 0.8784303 0.38369012 -1.7784896 -0.3304308 -0.8385739 -1.012568 0.5689757 2.467257 -0.08954996 1.7080302 -0.9924473 0.028012164 -0.23956151 -0.5359223 1.0147297 1.7680616 1.4609585 -0.17628749 -0.39775652 0.11254209 -0.38664874 -2.5027823 0.45154053 0.04337372 1.0320761 2.4449534 -0.5802509 -0.19828728 0.17498234 1.7346921 1.2358863 2.1539128 -1.4485606 2.1459198 -1.828168 -1.1590016 -1.1338629 -0.9825392 -0.45347455 1.9372694 0.5279156	2-hydroxy-3-oxopropanoic acid is a 3-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an aldehyde. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a propionic acid. It is a conjugate acid of a 2-hydroxy-3-oxopropanoate.
11126	0.90977097 2.4567733 -1.8539151 -1.1583439 0.10166395 -0.9318818 -1.4493326 0.9872449 -1.892395 1.0398128 0.13230084 -0.56950164 0.8902647 3.0967717 0.7535821 -1.0889587 0.634671 0.36366627 -1.305733 1.3282216 -0.62464064 -0.45221227 0.11281215 -1.2270201 -0.45738542 -0.04930699 -0.5639467 1.8212925 -0.34605244 -1.2720938 -0.47766992 0.84848905 0.7101232 1.1862018 0.036937393 1.656348 0.903322 -0.11182475 -1.1618162 -0.20782991 -0.51320314 1.0605123 1.6325659 -0.42336798 -1.0381879 -0.4045699 2.9666955 -2.0990262 0.33937886 -0.82463086 1.3455199 0.061424002 1.4114654 0.4460084 -1.0658479 -0.14378008 0.024223387 -2.0041897 -1.2136581 -0.4833989 0.09447915 -0.83985573 0.6251997 1.3753166 -1.1334959 1.0419809 -1.2888747 0.48857594 -1.0418439 0.070635065 0.29889542 1.9330535 -1.5582879 -1.1405859 -0.9221642 -0.9553703 -1.995299 1.118381 2.1901908 1.8430942 1.1219596 -0.6667867 1.1033636 0.51801604 -1.092134 0.22326583 1.035396 -0.62593037 2.6879559 -0.47244084 -2.2801626 -1.9889315 -0.51844966 1.0447836 -0.25940043 0.96617 0.041120313 0.50846696 -1.1767821 0.19974019 -0.5648976 -3.2096195 -1.1176629 -0.7686022 0.8720841 0.2115955 -0.45638156 -1.6095574 0.58415896 0.2520213 -0.5683508 -1.3634778 -2.3860576 -1.5837647 0.5999427 -1.0535884 1.6924719 0.4324282 -1.218889 1.7952677 0.9660281 -1.2700936 -0.5144158 0.3775711 2.2909641 -2.6581767 2.0706038 0.37120312 0.677265 1.1542636 1.6027222 0.02576536 -2.537561 0.37849367 1.7024893 -0.0742643 -0.71288 -1.3189104 -0.47743547 1.6075597 -1.4550028 0.60707337 -0.53873336 0.47813576 2.794364 -2.416877 -0.48501885 1.0437028 -2.8201022 0.88795453 2.2897296 -2.2728648 -2.8399048 0.8800185 -0.23099075 -1.1326218 0.45542204 0.22944315 0.15654545 -3.5199294 0.521163 -0.08611341 -2.5633717 -0.8647802 0.2568559 -0.65796477 2.8081462 1.4054245 0.41184938 -1.2667139 -0.5036641 -0.7389226 2.38067 0.5423384 1.0755073 -1.7251227 1.2064648 0.5464921 -1.7605027 -0.07046085 2.6997497 0.60752255 -1.1762487 -1.3498173 1.1010542 0.25274444 -2.4229403 1.1171224 -1.0738239 -0.63188374 3.5248027 -0.7426074 0.3651647 -1.0254837 -1.3903269 -1.9929407 0.46133617 -0.6343213 -0.7861714 -0.31915963 1.0110992 -3.1968977 1.0305936 0.7831071 0.21454003 0.646589 0.1688436 -1.1338855 2.3504963 0.7362039 0.66229 2.4306922 0.8117869 1.1718696 1.3138069 0.74886155 -0.54194653 1.0622739 -0.5590751 -1.4149151 1.1991817 -2.177861 -1.3997643 -1.6531646 -2.085393 -0.1756896 2.0533779 -0.59826976 0.18242979 -1.5307188 1.260503 2.4988697 1.1654626 -1.034739 -0.21639122 -0.014589936 -1.7982914 -0.09180536 0.93668056 -0.3717178 0.30709928 -1.8265122 -0.96651834 0.29698765 -0.65411973 -0.30470484 1.1872935 0.13576603 -1.2826774 0.9770951 0.13567127 2.4302177 1.0446404 -0.9393549 -1.2208955 0.10498883 1.3234293 0.12906583 0.4710393 -2.310124 -0.7027304 -0.29819426 -2.2267337 1.0336996 -1.2282658 -0.44399264 -0.39762437 0.71229994 -0.34140313 1.9396645 -0.12836653 0.26216513 1.2189047 1.6834414 1.969053 -2.6048684 1.0100316 2.1322596 -0.6719491 -0.17725424 -1.8748119 -1.3790609 -1.278281 1.9274752 0.113578595 -0.6508274 1.6454725 0.23172893 0.16928583 -0.3259345 0.48060012 0.50906605 1.3798637 -0.7360502 0.0943482 -2.3353739 -0.1672621 1.7226477 -0.05485201 0.24941784	2-methylthiophene is a member of the class of thiophenes that is thiophene in which the hydrogen atom at position 2 is substituted by a methyl group. It has a role as a flavouring agent and a Maillard reaction product. It is a member of thiophenes and a volatile organic compound. It derives from a thiophene.
86290089	8.297493 14.560999 5.516978 -13.058381 0.74455154 -12.031876 -9.25493 9.357194 -12.716629 10.741091 19.971014 -13.424811 5.4262805 -3.0294163 -1.0002477 -8.841479 3.1527233 12.935746 -20.655329 1.175846 -8.140511 -5.084924 0.378621 -21.35745 -9.132773 12.069005 1.136208 19.345572 -12.239588 -11.998176 0.38279116 -10.948361 -5.651279 9.746726 20.431412 12.773254 -5.0901203 24.40504 -2.4694228 12.24707 -2.9416904 -17.29388 -3.6181564 -7.2544494 -19.301813 3.208254 -1.4829861 5.3324327 -4.7704587 9.397816 18.794653 8.619337 13.967156 11.691818 9.925635 -14.224825 0.51881385 -2.3044348 -2.0811925 -7.591873 -1.156616 -20.868105 0.46025634 25.115242 10.073488 2.9873536 2.1799984 -2.894135 11.381578 -10.279325 2.8798392 -2.3606822 -11.105521 8.769855 -4.199321 3.911527 -6.9624915 14.569044 6.0244856 4.7521305 -10.920887 -2.6360967 1.8184884 15.482871 3.8411741 -0.56899375 5.6746798 6.08345 23.90603 -14.722993 4.7183566 9.693885 14.077876 -4.6355286 -3.3010423 -1.5318321 5.974086 -0.7863825 10.4712105 11.563968 11.558922 7.415406 -10.798874 -2.3525872 -19.925928 8.980748 2.497319 -0.4633667 8.980268 18.34205 -10.170447 5.6743307 -18.877878 -5.126576 2.5869856 4.0018177 -9.855957 8.71563 14.04757 16.717958 27.357725 3.3567657 -7.6669908 -0.44615617 13.679176 -34.573204 18.305317 25.86884 -0.813758 18.708534 21.951727 -14.012497 -9.560679 9.021647 17.231342 -5.5207734 10.161299 3.8623137 25.642199 4.927933 -9.667475 0.7028511 1.2869595 9.266973 21.644596 -31.404829 -7.3602076 23.464159 -16.665222 1.2852107 4.470062 0.08905208 -17.697584 2.888972 -7.7154517 7.0239997 8.309205 21.438074 30.566734 -4.405459 -21.981073 8.237737 -9.552676 -13.519267 17.1189 0.34721136 10.396513 19.391891 -12.196445 13.985901 8.046412 17.520348 -2.0952935 3.7218788 -3.7870476 0.023716584 27.445713 8.749271 -17.019451 -19.425741 1.2919499 4.8231053 -9.67306 1.0587281 13.480821 6.799688 -4.5288153 0.038870797 10.512312 15.622864 3.5488963 26.609488 -1.1232778 -1.8306364 0.073865905 4.7937155 8.360696 11.595156 8.159486 4.391399 -11.825314 -0.50376755 7.5877714 6.2297316 6.524598 -11.015256 2.1299763 -2.3172295 3.9861143 1.968514 -9.972671 0.017122328 11.681762 -18.47856 1.8175917 -4.192071 -5.7832537 -7.4390016 19.327522 -6.319423 -8.66261 14.753148 -12.857408 9.711788 -35.22304 5.748919 -12.43384 -1.1938676 -12.231894 11.650508 5.654393 6.253654 -7.5437255 -11.556388 4.374873 1.2597449 25.046146 -3.8896394 -12.10969 -4.3688984 -1.8128473 -3.6222663 5.906209 -6.5961285 5.479546 7.6381025 1.0089462 -1.3161386 -6.258072 19.687693 14.430419 -0.61068285 -2.2238326 1.4313 6.108865 -7.2134404 14.795864 -13.072586 -14.606153 -9.349432 7.327689 -10.238159 -2.2451296 -9.539055 11.246829 0.17002201 4.425895 -10.7690525 16.104366 -7.165753 -10.153991 -4.76631 4.1869407 3.463862 1.9746717 26.167673 -5.141236 -7.9013796 15.680321 -7.318319 -9.36786 2.1670551 -9.501128 -1.384599 16.940092 11.209636 4.7324524 -9.01796 12.336449 11.97388 15.6469755 5.256629 12.25801 -2.3938088 10.082728 -9.343176 6.767227 1.4378724 5.764494 9.082379	1-stearoyl-2-arachidonoylphosphatidate(2-) is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of 1-stearoyl-2-arachidonoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoylphosphatidic acid.
23271360	-2.5042706 0.83502996 -1.0620191 -1.0306796 0.7845837 -6.2310357 -3.541503 1.0027804 -0.92023146 1.8936583 5.960282 -4.9749446 -0.1831746 5.911559 4.672849 -1.9529856 0.38616616 0.20340016 -7.4265003 3.4595325 -3.533464 -2.0450916 1.2958277 -3.2760646 0.49207425 -1.2916136 -0.5365796 4.398783 -3.2160819 -1.1145475 -0.92689085 -1.3056267 1.1735057 3.8108947 -0.51169145 3.0058012 -0.4627923 2.054497 -0.014185838 -1.6534709 -0.7602252 0.8638468 0.8260575 -1.7037113 -0.6344621 -2.1244087 5.766213 -3.60376 -0.93630517 4.054863 3.6722481 0.5014309 3.2922435 2.940539 -1.4908804 2.4063666 -4.2416816 -1.4052522 -3.1998878 -1.7377114 -0.14896302 -0.57687277 -1.6180916 0.29603115 -1.9069793 -0.8657253 1.3443025 0.95776546 0.120880075 2.279157 2.35416 -1.3952515 0.17550959 0.82452166 -2.1082485 -2.8784359 -4.6537967 5.750553 5.730604 5.2821093 1.5208923 -3.3258176 -1.1419404 0.086911984 0.08125156 -1.0552839 -2.7088668 -0.24532007 5.539322 -0.58268976 -0.6994168 -3.148334 -1.530886 0.78430474 1.0934386 1.9993713 4.0009537 -1.0611365 -2.6571841 1.2440702 -2.5089831 -2.4535842 -4.727408 -0.18507731 1.7974782 0.9468796 -1.2765526 -4.5162225 2.3099442 0.4503188 -5.9322 -0.96038574 -1.081054 -1.9858868 4.0329466 -0.09383266 2.1337068 -0.03936682 -0.7441149 4.8373213 3.4563847 -0.52449876 -3.3857865 -3.0385697 4.415452 -3.2124488 3.6446297 1.2319971 -1.0467056 1.9201796 1.7856159 -0.5397064 -3.372513 0.78472733 3.4325907 2.291273 1.6328175 -2.8757913 1.718128 3.434771 -3.2685041 -0.7984079 -0.94863594 0.6597405 6.8490095 -2.5137887 -2.250545 1.6478727 -1.9603186 0.25433874 5.329833 -3.647384 -4.6455116 -0.21228814 -1.3389536 1.9348674 2.9026206 -0.830532 0.17292462 -2.3398225 -1.2494403 -0.13235435 -2.7429302 0.60382754 4.5280337 -2.6479828 5.1853623 2.2924106 -3.0734453 -2.43691 2.813428 1.1555941 3.6857977 -0.9932493 1.7498173 -0.31779632 4.021417 2.7470872 -2.5637445 0.34331542 2.6763985 2.2013392 -3.8564773 -1.3490288 1.9019351 0.21103677 -2.9581106 2.4538364 0.42302737 1.0008548 3.0767581 0.85030645 2.0180857 0.56210923 -3.7279732 -1.7870007 3.0289376 -1.2473419 -0.9019976 -1.3305788 -0.010610983 -6.6051054 3.4814403 3.5960739 0.81890345 1.1346053 -0.7344888 -0.12636358 3.8787704 3.7924397 -2.8780656 3.2850633 -0.7055575 0.6915556 2.72257 -0.0566367 -0.25907862 1.3790896 -1.3092475 -1.7771573 0.70744824 -4.5180945 -4.160385 0.11923149 -2.6101844 -2.6304967 4.302043 0.055492893 1.7434074 -1.8153479 1.9240179 6.9092855 0.1897232 -0.5209444 -1.2234495 0.48033157 -0.6651494 0.41352478 -0.89700586 -1.4931521 0.64770126 -2.6498556 -1.8395493 -0.05476336 -0.5732152 -0.3025712 3.7511733 -1.4038514 -1.7280377 0.74258006 -0.61495477 3.900561 3.2167618 0.04876127 -3.8653288 -0.864207 0.2646472 -2.6404624 0.8194433 -2.8104737 0.19542153 -3.2490954 -1.1089483 3.0806587 -2.8529525 -1.4090053 -1.4881656 2.2958958 -0.25470248 3.978628 1.8258718 -2.2879758 0.81287336 6.774126 6.32107 -2.2871153 2.9823961 2.1237452 2.8115377 -1.294142 -5.566063 -3.8726707 -4.1225233 4.5528855 5.745049 -3.7238586 4.5710897 -0.85774 4.6626534 0.31562793 3.4922993 -0.31620318 4.844474 -1.7119751 0.86626196 -2.0466785 -0.28609198 -0.10486444 3.2751694 2.9443617	4-hydroxy-3-methoxybenzene-1-sulfonate is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of 4-hydroxy-3-methoxybenzene-1-sulfonic acid. It is a conjugate base of a 4-hydroxy-3-methoxybenzene-1-sulfonic acid.
135993298	-1.4455446 2.442615 -3.1483488 -3.102997 -2.2370028 -3.5718036 -2.052887 1.9095554 1.3332726 -0.12816465 4.7218924 -5.937811 1.9208906 9.064011 3.8115704 -0.86725163 4.5695767 1.952153 -8.23722 1.9779826 -0.67362905 -4.9419365 0.8792298 -3.2045393 1.4064707 -1.3912845 -0.084389865 5.9878473 -2.470381 -2.6349518 -0.7317445 0.231075 2.0579336 3.4472852 1.2479702 4.0245605 -0.7936418 0.67240804 0.6981652 -1.546058 0.41834438 0.027103089 0.10368861 -6.8642173 0.87197644 -1.7381141 4.7360163 -2.1999497 1.9586314 4.7402797 4.49227 -0.39016086 1.1257595 4.297435 -2.0094528 1.9690751 -4.286568 -3.3978214 -0.69516736 -0.68273807 -2.5869465 -0.8558565 -3.0385473 0.50621843 -2.366385 -0.7966722 1.6599327 4.2523465 -2.8255122 5.1782737 3.8350458 -0.21371052 -1.146368 -1.0389148 -1.4434445 -4.514684 -5.0901566 7.3366747 7.7249994 7.648686 0.5142378 -2.9793742 0.6104466 1.8415042 0.3737296 -0.21314272 0.024605846 -2.968435 7.1412826 -4.3653727 -1.4667455 -3.2226286 -0.7402304 0.13986057 0.07465693 2.574287 2.532244 1.0447922 -3.2289732 1.0557203 -0.47205025 -6.607239 -6.9212494 -1.3464903 5.328378 -0.22196618 -0.57141536 -2.5406377 0.8496238 -1.7046459 -3.5152106 -1.9352704 -2.0186546 -1.1209229 5.0675898 -1.745595 0.5842496 -2.5882556 1.7925588 5.5304537 3.373589 -0.4536696 -4.7945886 -1.67145 5.328529 -4.5153146 4.8397865 2.3229642 -2.135792 2.2760189 2.6103435 -0.10711989 -5.993513 -2.4266748 8.753489 4.233991 -0.12250489 -1.4388996 4.0859337 7.851857 -3.93571 -1.7798941 -4.034899 2.9098303 5.999722 -4.6448083 -3.227495 0.21565524 -4.403667 0.33161247 5.854011 -2.2056262 -12.852792 2.6171699 -1.3000667 0.64857394 5.218117 1.7908762 -2.4979746 -5.8821588 -0.4580416 2.0088158 -2.2127876 -1.7088805 4.8049564 -2.3473074 7.167611 2.9496074 -0.80507356 -3.8919058 -1.036382 1.150106 3.846694 -2.35001 -0.32880408 -1.2777994 3.3189046 1.4073977 -1.179901 4.401083 2.3216841 -2.2831907 -6.787155 -3.3180013 1.0925955 -2.6225135 -5.090469 5.160786 -0.7193767 0.2027925 2.4526012 2.0059288 1.8093182 -0.7620634 -5.5288877 -1.3395604 3.3702679 -3.19084 -0.8935072 -0.85350287 0.45337075 -6.919466 1.5853834 2.559271 -1.1148071 1.2852125 -0.82588047 -3.9252942 4.016447 0.43797588 0.53732896 7.08967 1.0734555 1.2293841 2.8102717 -0.7577784 -0.21489733 3.526654 0.27967063 -1.8006859 0.7547081 -5.31539 -2.0031333 0.15968046 -4.738807 -1.915326 5.7049456 -2.8569643 1.4633659 -5.7509556 3.4303455 6.0422754 2.9315064 -3.1100764 -1.6456325 -0.42973775 -1.27083 0.22065476 1.5784649 -2.9761324 -0.74839604 -5.397919 -5.3729577 0.013543494 1.1452576 -3.305676 2.5898538 -0.8538462 -0.88199353 -0.08077998 2.581304 4.25663 1.4222814 0.22854966 -1.1064665 -0.5983587 2.0632079 -3.8883398 1.832516 -3.8536398 0.46667683 -5.735086 -4.6143527 2.6504211 -4.303145 0.8810804 2.8053172 1.6139921 -0.3195542 2.298176 1.9264739 -0.8053817 -0.033779956 8.459343 4.499445 -0.9036224 3.4771452 3.370872 2.0955153 -2.210125 -7.3614216 -4.765189 -3.5610075 4.1119256 5.315419 -4.778747 0.5160754 0.5265903 6.304478 1.5744644 -0.80391586 0.8104373 5.1495123 -1.1530628 0.92401445 -5.0929284 3.8646827 -1.1168602 1.4042993 4.3225317	2,6,7-trihydroxy-3-methylnaphthalene-1,4-dione is a naphthoquinone that is naphthalene-1,4-dione substituted by hydroxy groups at positions 2, 6 and 7 and a methyl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is a member of phenols and a hydroxy-1,4-naphthoquinone.
21117332	1.0621065 8.841125 1.4021888 -2.5107605 -2.8445952 -9.146965 -3.670581 3.7344382 -1.3396302 2.390854 7.116432 -5.5137835 -2.3948767 3.7083182 0.32586068 -1.6781474 -0.41505757 -0.3866952 -11.05217 3.5613518 -7.6631083 -6.106038 -3.7396817 -3.5630147 -5.8253155 2.8721998 1.4159129 4.1721096 -3.1314104 -6.1261573 -0.07320133 -3.6189125 -1.6043355 4.1419015 6.8371615 4.8470216 0.029781163 4.0670934 -3.67659 1.8854533 -4.4290595 -1.4167061 -2.2815633 -2.8698885 -4.05894 3.0994935 2.3492994 1.3392055 -3.0612216 2.700803 7.37683 0.6970224 3.7387395 1.9921194 4.9711504 -0.20221473 1.1944898 1.7811223 -3.9546962 -3.084512 1.4415123 -5.687293 4.360116 4.942572 -0.38286564 0.70401555 4.267172 -0.16197506 0.30244938 -1.349325 2.1217763 5.058144 -4.5709763 1.045133 -3.0251474 0.8721625 -5.409592 1.8984789 1.4464029 3.7507958 -3.144631 -4.54071 0.14047664 0.65424824 0.68362504 -4.2629333 4.87538 3.646563 6.3171043 0.25688827 -1.2152029 -2.8986063 0.8259316 -0.6235695 -0.56560487 4.53526 3.1183624 0.21827972 -0.67660654 1.1024617 5.18459 1.6781019 -4.209162 -4.26103 -1.2826471 -3.9776103 -2.8326466 3.1276429 2.0379975 1.0794508 -4.2152386 -4.6436515 -3.630944 -0.20794906 4.6997952 0.14619747 -3.8971312 0.5942207 3.9444664 3.2361612 5.088351 2.036775 -8.384161 0.6466292 2.5314384 -4.787893 6.106149 7.988115 -2.3972201 2.3686213 3.5713484 2.6433578 -4.473366 2.3787346 6.3286633 -2.1411316 1.7002448 -1.7347366 8.001824 0.77856636 -0.95344 -1.2598453 -0.45731884 4.5974083 7.197159 -6.9091845 0.524511 5.330806 -2.1637206 0.022090763 2.696195 0.6349819 -8.2815075 -0.23353577 2.258067 2.3060617 4.1857977 5.4799094 5.681594 -1.5834949 -3.9852567 2.6771345 -2.4503872 -3.498811 3.3334882 -0.717216 6.46333 -0.46898887 -3.09477 2.0454607 1.2657564 7.6663456 1.9633174 -3.6815348 -3.3814688 0.07536768 8.563992 5.413286 0.7367218 -6.5850735 -2.7350523 0.12956515 -5.8417983 0.5318665 1.5500804 -0.26803082 0.9766956 -0.9229993 4.4170246 2.3947847 2.362194 6.5780134 1.7736113 -1.4223126 -0.42649525 1.8440157 2.6650522 0.85264343 -2.3132806 -1.6752313 -3.158578 0.8203956 4.0056887 3.0079563 4.9849753 1.6838216 -1.4526047 0.7142269 4.7559085 1.752412 3.4160042 -1.560554 -0.5443576 0.92127645 -2.7520154 1.2474387 0.048590556 1.6464864 6.0115633 -1.6142015 -2.8286865 -0.16132948 -0.26997796 2.7328074 -4.301856 -1.9507904 -2.3571053 0.9837612 -3.9897304 3.6839807 -0.76937056 3.4878383 -0.7149796 0.57403713 3.6277335 -5.1094494 3.2503886 -2.002323 -3.3246667 -3.3174987 0.23063016 -0.6253029 1.8224145 -3.684952 7.889879 2.332255 -3.351057 -0.21478903 0.08057696 2.9878926 3.4638417 1.4595875 1.7327815 4.078816 0.4127353 -1.0602103 1.6247317 -3.058421 -1.4207932 2.3022397 3.1169937 -1.7506363 0.37462202 -2.1773632 1.571954 0.50060433 2.5324316 -0.028212555 4.572748 -3.5502791 1.9811984 -0.088750586 -2.1745865 -2.6660633 7.108235 7.1783395 0.28945947 -4.976472 2.0907445 1.9455843 0.8624193 -0.85521704 -2.0983186 2.2688158 7.818671 -1.7904364 -1.8382784 -0.23132107 4.244363 2.634575 3.656904 0.040881958 5.668927 -6.808201 -0.5219924 -3.29317 -5.151279 2.3018456 3.6234891 2.6097748	Aldehydo-D-galactose 6-phosphate(2-) is an doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of aldehydo-D-galactose 6-phosphate; major species at pH 7.3. It is a conjugate base of an aldehydo-D-galactose 6-phosphate.
31404	1.1514429 -2.821134 -0.727762 -1.7690097 -4.6009064 0.2349145 -1.3307917 2.9769282 0.14383772 3.4821258 5.8249726 -2.766423 2.739565 8.701693 3.4986236 -1.2898654 10.205038 -0.36043152 -8.310821 0.1002175 -3.0041237 -3.7438264 3.4193053 -5.5030694 -2.4785123 -3.376486 2.5373693 8.698791 -4.6475606 -1.9076438 1.1584438 1.3290651 4.037699 7.9226947 1.0297409 5.709842 5.00054 0.077573895 -1.6744593 0.86787534 0.10014841 0.775007 0.665939 -7.2776456 0.1571856 -0.047251597 8.726026 -3.6321306 1.5419712 5.172345 3.9463084 -0.6554719 4.9557385 1.3585683 0.9068718 6.342801 -1.3838601 -3.009681 -1.1162411 -1.9636678 3.2062473 -4.096936 1.7474482 4.5653696 -0.5852383 -3.2197845 2.8590918 2.3395956 -0.015253913 1.9071052 0.17877787 1.8095217 -4.2588015 3.0833693 0.26459318 0.33521923 -4.4551396 1.8694824 7.1580663 2.6447654 0.7975734 1.4050103 1.6283337 2.1918063 0.7641272 -1.4273274 1.4517075 -0.8189497 5.5395985 -2.1466584 -2.4380925 -3.6186604 2.2654774 2.3808033 2.6311123 4.2630577 3.9287503 5.376807 -0.37047485 2.6001794 -0.5849007 -2.5420084 1.0934964 1.2272533 0.04704134 0.46799758 -3.8632548 1.4027729 3.6715472 3.546409 -5.6101503 -3.3349278 -4.8825493 -5.0335016 -1.8461521 -0.5365267 0.51043034 -0.26480186 0.1458904 5.1946964 0.8083233 -0.7418815 1.082586 -2.8386445 0.7590397 -5.3832226 4.3362603 2.682463 -1.0093365 6.5004888 2.313371 -2.0118108 -6.1861973 -0.9112321 2.5435145 1.6994693 -1.8507546 2.525482 3.9768121 5.270782 -7.484218 -3.4870381 -0.12987253 2.6948063 7.279544 -9.199036 -3.5783515 2.0994225 -6.174131 1.7707924 2.2848651 -5.165054 -10.507618 5.285203 -1.7066075 0.03598392 -1.1058224 1.9843434 2.085111 -4.316285 1.0064728 1.4180322 -4.139445 -2.9158745 0.3840627 0.98899496 5.4729223 6.880931 -2.0792496 -3.7501912 3.1005983 4.4657826 1.6164831 -0.67646307 2.1811652 -3.3572342 5.3147297 4.987491 -3.2726889 3.0580857 6.042152 -3.1109316 -2.1232262 0.13515276 1.4619383 -2.5002944 -4.061896 2.8768973 -0.92880166 0.82283336 2.1693614 -0.19766176 0.37725213 -2.0136478 2.831986 1.3793038 -2.1277494 -5.8221827 0.6183374 0.836955 1.3006836 -3.3636208 1.5191543 -0.0937933 -5.898241 2.0965939 -1.9118819 -2.9571366 4.057414 0.42441094 2.2341917 5.383961 -1.2719339 2.948625 1.809421 2.5727308 -0.4745404 5.48475 1.2629133 0.9687358 2.7483866 -4.9550548 -3.910991 -1.2554102 -5.1902833 -2.4800413 3.3982308 -1.4244634 3.7554703 -3.0086498 3.7620068 8.028924 1.2000253 -1.3966136 -1.0801723 0.41582963 -1.1886637 1.1637219 2.4174597 -3.1095076 1.3838456 0.6016066 0.9244349 -1.448017 0.09573409 3.0002623 3.3174605 0.48206902 -3.3867505 1.2988733 0.04893844 8.466699 5.928485 0.5565062 -5.0004563 -1.5248874 0.2903322 -2.243795 1.6522572 -1.2558008 -0.56998897 1.9474987 -4.8997846 -0.54396284 -4.7455535 0.33423057 1.9097925 0.7353861 2.3421261 3.0630612 3.542738 -3.7429347 0.5959649 5.7942395 5.1936564 -6.130993 -0.7477069 6.7754884 0.89133 -0.38763827 -8.410593 -2.3081043 -7.857013 3.4009001 3.9345632 -2.3039541 -1.3796306 -1.8168824 6.0884542 3.4820683 4.35579 1.9920208 8.212946 -3.924999 -1.088271 -6.7880316 0.2723824 6.325516 0.36085513 -0.2888212	2,6-di-tert-butyl-4-methylphenol is a member of the class of phenols that is 4-methylphenol substituted by tert-butyl groups at positions 2 and 6. It has a role as an antioxidant and a food additive. It derives from a phenol.
53480945	4.973057 15.466368 3.329147 -7.0570235 -0.4356447 -11.007093 -8.694107 2.1419883 -11.234988 10.393429 19.288925 -8.263566 4.670759 3.2587626 2.2472188 -3.4822316 8.304283 8.425849 -19.52872 6.3148174 -2.4610257 -2.5830314 -1.0815592 -11.173308 -9.088752 6.038974 1.1290106 16.367455 -6.6547804 -8.8836565 0.76245916 -7.3891244 -6.523322 6.069433 21.119839 9.60834 -0.30594397 14.002492 -0.103970736 5.041677 1.4328449 -11.271407 -5.0522456 -5.1167555 -13.740942 3.729579 1.0303643 3.7910008 -4.2766185 7.233611 13.379664 6.9967313 10.262893 7.541302 5.6807666 -8.753224 -1.8589681 1.3490857 -2.786854 -8.833705 0.00012813509 -12.594656 2.6333926 18.004782 2.0747068 2.181653 4.7450314 -0.6326216 8.325568 -11.285455 5.5354443 0.5332624 -8.267231 3.2972414 -1.997898 5.666223 -7.4293203 13.92373 6.5390854 5.421337 -6.0675015 0.7736207 2.5345788 13.989818 3.0296044 -0.7624505 1.3007065 1.6499342 17.614717 -12.441415 1.8542442 2.7675352 10.880126 -3.9660993 -5.792715 -1.0424248 2.1635962 -0.076718025 4.43426 5.7179513 8.552365 3.728844 -8.430205 -2.259245 -11.138597 5.271014 0.70089096 0.2695729 6.7902603 12.629408 -8.349312 -0.8217779 -15.874437 -6.3576374 2.0448267 3.5731351 -12.740128 9.329352 9.647335 11.167031 19.837593 0.80113006 -0.35200858 1.6826984 13.943718 -27.435934 17.36349 20.840431 -6.913504 17.689423 14.136257 -9.213069 -8.189069 7.6166606 15.561468 -5.3416 5.953308 0.90616864 18.64457 9.05852 -4.037835 -0.8807589 3.927586 6.8850255 15.545069 -21.731731 -5.127881 19.204998 -14.254154 -0.08608577 2.296238 -0.6822933 -15.476898 2.3597345 -4.587146 4.723296 3.9968684 15.197293 22.020014 -6.545158 -15.708481 6.4025297 -6.034087 -6.6932063 13.816689 -0.15718757 8.3048 13.317324 -6.913413 7.918572 2.9963188 11.01217 1.2436907 3.1626706 -0.92997694 1.2758687 20.078833 5.4874425 -8.454124 -7.140088 -0.75093776 3.5077302 -6.5717816 -1.0719357 11.477553 3.3440094 -2.4541214 -2.688677 6.705721 7.6955686 4.644566 16.583857 2.919852 -2.866238 2.75503 8.711778 9.561906 5.2479453 5.630631 3.5917616 -2.740096 1.0036346 5.8526077 2.3812666 7.9309955 -4.843459 0.031538032 -6.7299213 3.7836437 -0.40229958 -5.4087124 2.8255315 8.328067 -11.897994 2.7691472 -1.998637 2.2018552 -7.776635 11.192016 -5.2255254 -6.4927225 11.678808 -8.334218 6.684223 -22.93367 4.4898005 -13.350719 -2.0241516 -5.8658967 6.217147 8.536255 4.9416156 -2.7253604 -8.087187 4.1822457 1.3994815 17.184208 -4.1030087 -12.794104 -8.770744 -2.145422 -0.65041924 3.3274722 -4.3045864 2.7809906 5.110967 -4.2674055 -0.058239866 -3.858228 17.124573 12.683362 3.1845 -0.7034034 1.001042 7.1924 -6.735564 12.062727 -8.135852 -11.678457 -6.333404 6.6832685 -6.9585266 -4.1578264 -6.228824 7.4223733 0.54465497 10.336181 -3.9080288 11.688741 -5.109735 -7.1658535 -0.088431865 1.2390348 -0.7435446 2.2913315 21.3767 -1.6929152 -3.1955788 10.6359005 -4.44202 -6.070983 5.920867 -6.8957543 2.6002452 11.732377 7.8178153 3.014227 -8.655727 9.387182 7.569463 6.647258 0.02611582 8.89618 -3.8596594 7.9860477 -3.832444 -0.051528513 2.4654431 0.98462564 4.21114	Lysophosphatidylethanolamine (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl. It has a role as a metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 22:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
11045	2.2956915 8.93548 0.24010494 -2.8754241 1.3675346 -12.195422 -6.446751 4.8331227 1.2422717 3.64097 11.598076 -8.046227 -0.93101126 3.4518425 3.595024 -2.2757428 -3.1850135 -0.63061637 -8.040011 5.2210736 -8.931448 -8.035674 -0.5762434 -4.947687 -4.8561482 -0.95795274 -0.96744764 3.4866776 -4.522037 -3.4219012 -5.1391973 -2.940897 2.1452723 3.8592935 -0.12623933 7.2893734 -1.5589209 7.1881795 0.72616 2.7144685 -3.7597508 -3.8773832 0.16488054 0.934099 -0.70649177 3.63142 8.766595 -4.5888295 -5.406336 1.4969139 7.7049985 -0.7940848 4.365937 6.3770723 1.5273198 -0.096520014 -0.67002225 0.008184721 -7.2178326 -0.06331703 3.9305234 0.14013872 0.35189658 -2.7330818 -0.1482671 3.379873 5.3939795 4.88355 0.29898286 1.2763319 3.1659904 -5.716357 1.9573416 2.099726 -3.433701 -7.2228904 -2.3935664 5.471691 13.147391 1.2100153 0.5621957 -9.388528 -3.719379 0.61977226 2.9919329 -5.2481036 -3.7523355 3.1746333 4.038321 3.4391298 -0.46706071 -1.4822949 -2.4937208 2.0256505 -2.2778363 2.6473649 8.150774 -5.646567 -3.3167493 2.33223 -3.4572246 1.5114284 -4.4276714 -0.4063635 -3.849723 -1.5182028 -0.47418767 -6.017316 6.944463 -0.59473294 -12.7816725 -0.34236765 0.8785122 0.09112856 1.8570251 -1.5788393 -6.3994923 -0.91044223 0.48887262 7.621228 7.4738884 -1.1986091 -7.335678 -12.221969 8.12653 -1.8880062 6.738406 3.8986402 -2.65102 1.7649283 -2.8360846 -7.4252796 -4.857289 3.8671277 0.8934856 3.6927238 4.806618 -10.850744 6.231659 2.71781 2.3913298 -1.7170805 -1.743514 3.8878133 11.041156 -1.2709744 -1.4880702 10.331795 -0.9640929 -1.138194 5.9647183 -4.5913763 -3.266048 -5.715163 1.416201 2.2893205 5.416976 0.19217305 -1.3304973 1.7599983 -3.6892173 0.9042293 -7.5500975 2.4345167 3.0302558 -3.9820495 7.1622677 4.525096 -8.426821 -7.791305 6.0087857 3.3765132 6.599787 -6.9083548 6.0331774 -0.13495609 13.190457 6.138021 -3.6084034 2.832986 0.90660995 2.1685264 -6.75988 -2.7577803 -0.34353343 3.7679837 -5.762941 5.0497084 1.5629988 -0.7080171 6.1372557 6.3095226 -0.3281176 -1.371637 -11.24301 -2.2532637 3.9500155 -1.5702789 -3.343694 -2.3756683 -6.7288065 -8.740504 6.780386 5.0309486 0.3047099 0.06941889 1.6780556 -1.5976384 4.4980083 8.082046 -5.4300847 6.374568 -2.1072648 5.712795 2.7515705 -3.7414596 0.15097064 -0.894972 -3.4635682 -1.6104072 0.03451693 -3.6205902 -5.647844 -2.9371529 -0.4674992 -4.902683 14.102055 -6.419074 4.3778043 -6.731486 0.43768954 10.780298 2.8776062 1.5492779 1.636299 1.2782106 -4.5085106 3.517531 2.4443936 1.4557171 3.894362 -6.735467 -5.0091367 2.2974505 1.6906469 -0.91127414 9.704189 0.20761949 -5.839631 3.482976 -1.2808732 9.163147 8.937678 -3.6822639 -9.695915 -5.1888885 5.5054865 -6.5812755 2.1784596 -8.810629 4.548526 -4.361247 2.3691642 4.365157 -4.562004 -3.209891 -0.1369988 4.203794 3.818818 5.7458434 3.854116 1.1624093 6.7420444 11.516657 12.866699 -3.6009343 8.140916 -0.19077112 4.883928 -2.1880739 -8.989929 -4.690781 -5.215832 4.1016474 8.6848955 -4.6700583 3.5338552 -1.0480299 3.6717374 -0.016396146 10.669744 1.7190602 4.5205917 -5.795435 7.3042374 -0.27749842 -1.0507264 -0.7149102 5.3775616 2.1640716	2,4,6-trinitrobenzenesulfonic acid is the arenesulfonic acid that is benzenesulfonic acid with three nitro substituents in the 2-, 4- and 6-positions. It has a role as an epitope, an explosive and a reagent. It is a C-nitro compound and an arenesulfonic acid.
56951730	4.372219 15.710976 5.2332397 -14.77221 4.710195 -23.401047 -3.1038876 12.051451 -4.5979443 7.6037917 11.109236 -21.829977 -3.9333136 -0.6640003 -2.0457551 -6.8271575 -1.9843457 5.514436 -31.574286 5.981163 -18.084314 -17.274122 -5.2037888 -28.307405 -11.673398 18.32007 3.9201448 17.777948 -10.460346 -13.989702 3.5574675 -9.548636 -0.6163901 17.126596 22.592152 12.330353 -11.428106 30.842772 -6.042682 15.116561 -12.217927 -16.719095 -4.515031 -5.314513 -22.896261 0.5343138 -5.0257983 10.370524 -2.592884 23.422325 19.494051 7.0969687 15.449207 11.085395 19.502432 -13.787772 3.705832 3.8244958 -2.083758 -8.170807 -1.0710814 -26.921717 8.360309 28.575066 7.8219547 1.6630117 1.3831162 -0.8195884 2.921922 -6.528126 -0.08459614 0.24641153 -15.443591 14.710928 -4.482068 -0.16214485 -10.503261 15.705639 2.6190417 4.967667 -18.577015 -9.467257 -0.6802633 14.7754 6.063045 -4.2150593 15.271654 8.711072 28.669798 -11.543861 4.332096 8.553188 9.905238 -1.5576477 2.159779 -0.5665835 8.194659 0.97283226 9.99608 14.613818 17.169016 11.856203 -17.405907 -4.0590806 -10.030152 8.017096 1.1673208 8.932668 7.850704 19.86694 -15.236163 10.330096 -13.684391 -2.9766254 11.672652 -8.155996 -5.629196 10.931228 18.380753 22.450079 26.999502 10.192986 -25.186672 -2.3055172 9.518254 -34.85877 22.107895 27.57137 -5.1248 16.15424 23.481524 -7.9815497 -14.621751 15.707081 26.306692 -5.1512737 11.702133 2.1621892 34.63792 3.046863 -16.380877 1.3713617 3.39682 12.180724 33.613194 -32.561172 -12.777859 28.456394 -22.21026 4.1811814 13.179058 1.7282584 -20.18086 8.503748 -9.90012 10.396095 22.901686 25.657751 36.646896 -4.3243475 -26.175648 5.165597 -17.445793 -15.058426 17.301395 1.2948431 28.341644 18.237984 -13.710273 13.293086 11.497353 26.285835 1.7722843 -1.1666901 -6.805637 -1.2617377 34.672886 18.428347 -26.253628 -28.41509 -3.3393724 2.5850487 -15.158107 4.2353086 16.130835 6.703113 0.86463654 -3.8855326 13.711733 17.478827 8.905562 28.429514 -4.052566 -1.177774 -0.5437428 7.9065084 2.3859844 14.13485 7.943556 1.6961341 -12.896632 -2.401426 11.116086 12.320083 8.296666 -13.861484 -0.064004645 2.2417462 3.6064887 6.9783435 -2.7802649 -3.0539775 5.7567077 -15.642511 -3.7725139 4.2917943 -16.895138 -0.07196993 21.36474 -11.589799 -8.947355 7.7233753 -8.451982 13.610645 -36.085556 -2.9492047 -15.273571 2.0320687 -11.546354 17.721867 0.3616134 5.99725 -11.542657 -5.616311 1.1152756 -1.5607821 26.98787 0.8736284 -13.787648 -0.11295095 -3.3670003 -7.1787934 6.3393297 -6.11004 15.687785 8.0206375 2.6225271 -9.962103 -8.368447 13.027296 13.62208 0.34902805 -4.240902 11.030755 5.3917365 -0.7269273 10.297611 -22.69018 -15.552824 -2.7114623 0.4360078 -12.795867 -0.43434885 -8.740242 13.046158 -1.1123934 6.523619 -10.61174 20.283564 -8.713953 -8.264063 -6.6925044 0.22630545 1.2695138 12.508411 28.982882 -10.269228 -14.690853 17.074068 -4.4442544 -6.6820984 -5.7578197 -6.4073796 -3.5009966 24.44286 2.4573689 -0.19300832 -3.2987475 17.3177 11.74375 17.212984 0.20582895 21.810589 -4.8326664 6.376453 -22.92445 7.2076044 -1.7994838 14.281399 12.2460575	Ins-1-P-Cer(t18:0/2-OH-24:0) is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2-hydroxytetracosanoyl)phytosphingosine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2-OH-24:0)(1-).
90659868	2.9556649 5.4699802 -0.59085536 -3.9091115 -0.6742734 -5.8769174 -5.3006735 4.1097746 -5.012505 6.42633 5.7032256 -6.944472 1.3115059 1.0681583 0.026538298 -4.6596947 2.3782237 2.893371 -9.591181 1.5689006 -5.485962 -7.704989 -2.300295 -8.752063 -2.7170894 6.7498646 2.7928166 9.741877 -3.1928353 -7.699278 -2.1234343 -6.172993 -0.24544257 6.729176 7.327845 4.1499267 -2.2058246 9.669092 -1.3110318 5.9783845 -1.8217024 -4.0937867 3.58709 -2.665439 -7.659349 -0.24911167 -1.0605589 0.64790994 -1.3863145 4.637819 7.497891 1.9834834 6.3675246 4.953517 2.9476495 -2.403397 0.9076673 -2.7168772 -0.12833957 -2.377875 1.7103329 -6.673716 -0.91375005 7.6474776 2.3087761 -0.696491 1.7660645 2.0257049 4.2363324 -4.657239 1.8372222 2.31785 -6.250031 1.2519042 -1.194855 -2.1964548 -3.1915708 5.432555 1.6653906 2.7064345 -3.9875488 -4.1889772 0.7374741 5.4953833 2.6876407 -1.6968402 0.33865908 1.232531 7.63381 -5.4550257 1.6700631 5.4870195 4.8154197 -0.23362195 -1.672721 0.7945496 0.35311556 -0.5671219 -0.07831621 1.2092061 2.1743276 -0.5823641 -6.0602593 -2.2267873 -3.0317526 3.7544553 0.59569424 -2.359638 2.1228888 6.970786 -4.7873783 0.6395841 -8.255776 -2.1511579 2.5542288 -0.32809132 0.37936553 3.038341 4.2958307 6.617842 9.032938 -0.0030030683 -4.0638285 -2.156957 4.78003 -12.035754 8.29301 8.029923 -1.0800524 5.9637537 9.684906 -4.164744 -5.4031763 3.1078749 6.8806443 0.41061938 4.0975156 2.1686425 10.130991 3.3876536 -2.0921612 0.12586784 -0.47796747 6.4042587 8.501018 -10.381162 -3.650236 6.576932 -4.8347106 0.915208 1.7894592 -1.4903207 -8.978837 0.76650006 -3.4164875 0.4979214 5.713284 6.628391 10.360001 -3.1672068 -10.333755 3.925269 -3.2226834 -6.486307 6.034155 -2.4176643 5.536754 7.9166965 -6.856277 3.8575306 0.9065654 7.729632 0.4633079 2.0951097 -0.50045776 -1.3534164 7.9886975 4.4432054 -5.5952578 -6.183172 3.8266184 1.3653116 -6.9063926 -0.04796973 5.863417 0.7422454 -5.8870416 1.9681177 2.6975634 6.575833 4.091433 9.556974 -0.22945315 -0.19804253 -1.7562966 2.622088 5.0957522 4.99674 3.4139113 1.6138985 -5.003433 -3.7829359 2.4784303 4.465604 0.28334624 -4.0997286 1.798512 -2.030075 1.8608645 0.40550706 -2.494391 2.0645988 5.581893 -7.784018 3.8640227 -2.2612197 -5.7773914 -4.363497 3.6089852 -3.4887793 -0.3085874 2.9128268 -5.97532 4.4883285 -12.472316 0.79173064 -2.8539639 0.470014 -4.7402577 2.7267494 1.9944866 2.8233914 -2.4352314 -5.3245826 -0.0033035576 0.25250325 9.123729 -2.452383 -3.538584 -3.318602 -1.4071053 -2.2933366 -0.7199225 -1.489774 1.6308413 -0.08880257 1.2224858 0.07290288 -4.232698 2.622542 7.1920877 1.6725535 -3.4154208 2.8073952 1.5635463 -1.3982971 8.457249 -4.796059 -5.5520935 -5.5598297 1.5880737 -5.8288217 -2.8210056 -2.4622178 0.16816005 1.369497 2.77882 -5.5523777 5.4698334 -2.1898 -4.0802665 -1.4377272 2.6102672 3.321935 1.1608831 5.870133 -0.53519785 -1.521688 3.336697 -4.1618853 -7.0757194 0.7986142 -1.6290628 -0.39254287 6.2253575 1.9205756 0.06315942 -0.9625901 5.738662 4.2554493 5.151925 2.0060136 6.04562 -0.25815257 1.6173086 -5.9304404 5.8132863 -0.7851584 3.070115 5.821507	15-dehydroprostaglandin A1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 15-dehydro-prostaglandin A1, obtained by deprotonation of the carboxy group.; major species at pH 7.3. It derives from a prostaglandin A1(1-). It is a conjugate base of a 15-dehydroprostaglandin A1.
21924844	1.0788953 1.7876394 0.731176 -2.1096904 -0.89717215 -3.1000855 -0.66216266 1.7990464 -1.7144171 1.5271183 2.200585 -3.3902097 0.48649883 -0.8870851 -1.3399394 -1.7651755 -1.0472457 0.00023241341 -3.0975327 0.5770912 -3.5926633 -3.408272 -0.850977 -3.7170613 -1.2463112 1.546186 1.2623045 1.783006 -1.5727448 -2.7840853 -0.54258835 -2.8841352 -0.53250474 2.0168355 2.1300585 1.779878 -0.78259784 2.6680262 -0.63951045 4.0699415 -1.3770957 -2.0515943 0.25131357 -0.65085906 -2.5083861 0.9176342 -0.33368477 0.7587921 -0.83082795 2.1029012 3.0199516 0.9989599 1.501278 2.355482 1.797795 -0.6106568 1.6484835 -0.54712695 -0.5941722 -0.44663244 -0.44935378 -2.726381 1.3699157 2.865356 0.67455846 1.1754043 1.2573911 -0.8423496 0.63990146 -0.44572404 0.8720968 0.81787914 -2.563602 0.21878402 -1.8046 -0.19260705 -1.0220832 0.6803464 0.11241746 0.7038072 -2.1564844 -1.6510714 -0.18109185 1.3375002 0.97635514 -1.5384561 0.7445439 2.0425038 2.5983732 -0.110990524 0.4530176 0.9161379 -0.1061928 0.12092377 -0.39411476 1.4320306 0.5278752 -0.28236043 -0.18222332 0.9208613 1.7887549 0.70897543 -2.0461187 -1.685394 -1.774265 0.49492967 -0.8123712 0.5593731 -0.080057904 2.1376293 -1.7513851 -0.6986121 -2.108071 -0.06715621 1.1418128 -0.4907968 0.38562185 1.0946969 2.429742 2.154645 3.2308254 0.3983648 -2.10411 -0.9587519 0.4072415 -2.8089366 2.6918607 4.065851 -0.009071842 0.8094722 3.8082743 -0.42439958 -2.7205713 1.6738383 2.6114976 0.3259066 0.59335536 0.03162515 4.9860487 -0.29058298 -1.4401067 0.028383955 -0.23873478 2.7199936 3.6321638 -4.1377163 -0.34973526 1.8383347 -0.7276961 0.99053705 -0.23882276 0.31961817 -3.4021301 0.33037522 0.16444254 0.1289371 2.962586 2.137538 2.9976764 0.021753803 -3.531167 1.23294 -0.9856548 -2.8100095 1.6422385 -1.6001228 2.855484 1.539755 -2.364859 1.7791461 0.63751423 4.0604095 -0.13470343 0.4969471 -0.56163937 -0.5682634 4.086047 3.1162393 -2.3883832 -5.0259733 1.7245662 0.18000858 -2.6420717 1.2778319 1.990631 0.18220034 -1.5152855 0.5990132 1.7326915 2.6401486 1.6997877 4.461813 -0.26275164 -0.54390275 -0.9172092 0.6029234 0.919602 1.6928978 0.29649395 -0.6023822 -1.8638229 0.025786398 1.147654 1.7365824 0.08130012 -1.1263056 0.61428994 0.54293615 1.2637713 1.654384 -0.41318202 -0.80830616 0.56694984 -1.0699497 0.86677516 0.34984633 -2.86788 -1.4659771 1.6853269 -0.73769635 -0.8246242 1.6089534 -1.6301352 1.833649 -5.079432 -0.09111187 -1.1201862 0.5371721 -2.2690792 1.4800313 0.3640585 1.4003203 -1.3201246 -1.4677702 1.5827887 -0.62215483 2.7064207 -0.7141501 -1.1761168 -0.16770892 0.5317374 0.05288052 0.60594904 -0.46859437 2.207765 -0.33332217 0.19564283 0.2601352 -1.7439557 1.1512501 2.3767343 0.94494605 -0.7388271 1.9493454 -0.43576393 -0.81041616 2.2734618 -1.941058 -0.5354835 -0.5839384 1.2673665 -1.6217012 -0.4437957 -1.1947949 0.8882722 1.3350804 0.75497377 -0.76458585 3.1860626 -1.3693088 0.0008636713 -0.7848248 0.8839996 1.8026402 2.1875558 1.4861612 0.28090292 -0.73224765 0.5624331 -0.86154383 -1.8216261 -0.21236248 -1.3595021 0.18387128 3.5166128 0.42122108 0.3257232 -0.7555005 1.9163305 1.0348877 4.0632944 0.9438958 2.8841465 -2.1448169 -0.22856854 -3.4638882 -0.15786442 -0.061804757 2.218493 1.1867903	2-hydroxyhexanoate is a hydroxy fatty acid anion which is obtained by deprotonation of the carboxy group of 2-hydroxyhexanoic acid. It has a role as an animal metabolite. It is a 2-hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2-hydroxyhexanoic acid.
644235	0.70893174 4.768376 -0.20544557 -2.088233 0.8266623 -5.5057197 -4.229568 2.6082375 -1.7178998 2.2779186 5.0564594 -3.8869827 0.74910134 2.052028 1.0815723 -1.3045884 -1.2693855 0.21807443 -3.5480523 1.9866725 -3.7386355 -2.761367 -0.32542956 -3.43481 -1.3886229 -0.68066585 -0.74879247 2.3990011 -1.6203166 -2.2750528 -2.1132224 -1.3803941 1.7374969 0.33868292 -0.25437453 3.0967147 0.21240039 2.0785425 0.27781564 1.8776542 -1.8191853 -0.62931025 0.59920794 -0.67082745 0.012321755 0.73688495 4.555059 -2.201414 -2.681413 -0.37701255 4.6130695 -0.56794596 1.6841906 2.5299995 -0.30445135 -1.4960228 -0.7637714 -2.7402155 -3.7680323 1.0972878 0.45374608 0.39874047 -0.7968739 -1.7712957 0.38493967 2.332758 1.6108167 1.459755 -0.9266666 0.8462789 0.6869029 -1.0770762 0.9492093 1.1180788 -1.6563357 -2.7365856 -1.4274101 2.014073 5.0929947 0.9465642 0.57477856 -4.469898 -0.89564365 -1.0513427 0.38582587 -2.3492012 -0.40115368 0.716449 2.3579063 0.69370157 -0.470371 -2.294505 -0.43759343 0.45171747 -0.49444407 1.1512815 1.9108927 -2.051401 -3.2710996 0.39649242 -1.5742141 -0.7846917 -2.2697587 -1.6729434 -0.037869573 -0.52263534 0.22104713 -3.0685775 2.6839106 0.13856274 -3.6705534 -1.716644 -1.1002003 -0.48224032 2.654171 -1.4201438 -0.696814 -0.81496423 0.66899526 2.689199 2.0463524 -1.0703534 -3.3497863 -3.5738168 4.1929007 -1.845265 2.0383735 3.523894 0.021057513 -0.10584788 0.23056352 -1.7458028 -3.13911 0.9726984 0.9992724 2.7180197 0.3730704 -5.1563854 1.8346616 1.1054504 1.5943723 -0.26004052 -0.69848835 2.563235 5.675333 -2.0598419 0.017726198 3.7447941 -1.2988236 0.16053742 4.05075 -2.4886208 -4.367243 -1.4208206 0.20459464 0.30497503 2.0221338 0.02324722 -0.83774376 -1.0841644 -1.1999161 0.03502899 -2.428757 -0.16867667 2.996601 -2.1732728 4.762672 2.4360106 -3.4328725 -3.1289098 1.3508681 0.12846209 3.278565 -2.7884214 3.1440103 -1.550956 4.938405 0.9129621 -2.2775629 0.87248456 2.9326885 -0.42671114 -3.9913824 -1.8503757 -0.07717933 0.7131309 -4.070568 1.776793 -0.41627616 -0.46150878 3.5578494 0.8152423 -0.95534384 -1.083908 -5.809618 -0.8345155 2.1240242 -0.8774823 -1.4109219 -0.7796406 -2.0563822 -5.2033195 1.5069649 2.0946813 0.869858 0.11031641 1.2274129 -1.1301643 3.5870366 2.9627905 -2.0192823 3.8443408 0.047912076 2.0389535 2.074976 -1.1511034 -0.7898575 0.6357067 -0.55390227 -1.4401153 1.4473412 -3.7194865 -3.3897648 -2.0522685 -2.0572782 -0.08834319 6.865847 -3.3603373 1.2459391 -3.40473 0.21164478 5.058765 1.7731512 0.013653483 -0.17423657 -0.24543563 -3.3703399 1.0183251 2.347774 0.27084732 1.6197073 -3.5182643 -2.337531 0.6766805 0.7160338 -1.6600256 3.5298913 0.97378737 -2.7404785 2.471024 -0.17631845 3.9664476 3.7384994 -1.6468349 -4.0419364 -1.8543972 2.338264 -3.0091677 0.63164246 -4.6320825 1.1416644 -1.8253665 -0.84810865 2.22503 -3.1139936 -1.0632787 -1.3447359 1.7106736 1.3657176 2.680932 1.8969148 0.770615 2.8135467 5.1103487 6.2979374 -2.1034727 4.5833445 1.7035456 1.3228438 -0.14452924 -4.2240043 -3.912275 -2.841013 2.7537696 2.4199438 -1.9048375 1.8509973 -0.6453564 1.4923173 0.31577623 3.5003002 2.3949475 2.4788582 -2.4410295 3.6484926 -0.48412105 0.32831433 0.22522385 1.792094 1.7872427	4-nitrophenolate is a phenolate anion that is the conjugate base of 4-nitrophenol; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-nitrophenol.
86289435	-1.0171254 7.269594 1.6406628 -5.006912 0.70066756 -17.506187 -5.088047 2.6576416 1.8267055 3.706505 8.743589 -10.327072 -0.739772 10.351101 7.568417 -2.224391 5.7091 -3.2747366 -19.90944 9.224542 -6.0800047 -11.430532 -3.1978579 -10.345833 -3.8901858 0.43051735 2.790183 10.338336 -2.6767905 -5.355705 -0.42478526 -2.091029 4.713268 6.3287363 8.60486 4.388465 0.66040504 6.16082 2.354189 0.60450363 -6.7487087 2.0690475 -1.1469721 -5.447682 0.7413645 -0.3434338 6.17523 -0.73940223 -0.4677492 12.077318 9.26844 -0.09555516 4.907146 3.0877452 4.179967 0.7934755 -7.9503784 0.44495285 -2.7955234 -1.0295508 -0.9615357 -3.703028 -1.9598975 1.7720419 -2.8409817 0.8023966 2.3128085 2.6885467 -1.8053005 -1.8131447 4.212637 2.3337483 -5.4312034 2.4228323 -3.4454215 -6.8160233 -13.679342 12.3361845 7.02433 7.8558073 -0.8832958 -7.869455 -2.449063 0.6025309 2.4368308 -2.49837 1.3281535 -0.66257995 10.219485 -4.736284 -1.5229774 -6.0729356 -0.228266 1.2082195 0.84984076 -2.3354087 5.5408363 1.1300111 -7.4961004 -0.42691535 4.699017 -6.059495 -11.563497 -2.112464 6.7896647 3.149948 -0.43996066 -3.2127662 3.4830494 0.5313029 -5.342773 0.077875644 -1.4761447 -3.6628778 12.475533 -7.2291956 -0.34014165 2.9136884 6.0489597 9.566871 8.112183 -0.70201844 -8.1136055 -4.4579406 9.4763 -14.311693 9.917974 9.468352 -7.8977213 3.872381 2.1709068 1.3057363 -12.371163 5.075505 16.110456 7.445762 0.7835916 -7.4578075 10.1588955 11.266585 -5.034026 0.44771582 0.11869093 5.10583 18.185286 -11.552454 -5.722315 7.4538965 -9.196517 1.856708 11.425911 -1.859347 -15.579804 3.239425 -2.3155317 4.2992053 10.868268 4.4039416 8.289977 -8.8103485 -9.558696 0.9907874 -2.843686 -3.0543666 10.828473 -3.3519874 20.34973 7.368257 -6.6256075 -4.085106 2.2483144 6.864899 9.136922 -2.5828905 0.1968239 -0.74335593 9.730606 4.642432 -4.5644326 1.7412666 0.81655777 -1.7378091 -13.261905 -3.3673859 2.802966 -3.5606399 -5.3619976 -1.8757668 -1.4029955 0.5131124 8.919995 1.922103 2.1329648 3.3482177 -5.2330775 3.2368426 6.954912 -1.8266956 0.33090127 -0.39027858 1.7186425 -7.8459587 4.143223 7.5304737 0.94359255 -1.7887661 -1.434077 -2.5453103 6.1645613 4.966413 -0.6900073 5.14352 -1.0921707 -2.4146843 2.8234794 3.3833616 -2.3611271 1.9737247 2.3606105 -5.877952 1.1235293 -5.943954 -7.68693 2.7199388 -6.976657 -2.8447905 1.7167468 -0.79779613 3.5343332 -2.0994625 3.7983067 9.995099 3.7332804 -1.7194443 -5.042067 -1.6378204 1.3781679 -0.41539925 -5.372233 -4.7263355 -1.2916787 -5.3434463 -3.379221 -0.7191003 5.147893 -0.032882966 1.567561 -2.0005233 -3.5528321 2.0671418 2.6135988 7.649327 -0.7605102 2.6494935 -0.97669625 2.103809 3.4466653 -9.863156 -2.1130202 -4.570811 -3.0423055 -8.071878 -3.7436826 2.2275498 -6.6597896 -0.8422119 3.7602296 2.962117 4.1699677 2.2288036 2.7152467 -1.8921103 1.1468666 9.958151 12.094287 4.505883 3.6802745 3.1331587 4.467606 1.8797296 -7.2816277 -5.888124 -3.3831968 5.4414573 7.9937835 -7.0617976 1.5266299 -2.3970745 9.846788 3.9122553 2.4012759 -0.35649782 11.377903 -1.8999333 3.9412808 -9.473943 2.2527144 -2.3845804 6.0897946 5.466598	2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside(1-) is a phenolate anion obtained by deprotonation of one of the two ortho-hydroxy groups of 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside.
132282501	10.0328665 22.365387 8.199605 -13.412841 8.724476 -30.595083 -5.584144 20.689133 5.3524647 16.528389 18.896885 -19.46421 -4.8310657 7.2224517 5.1481156 -12.555388 4.9976997 2.5525224 -43.654503 13.256664 -27.28251 -25.818163 -21.367357 -28.068502 -21.325111 15.916498 4.2775173 25.719267 -12.049816 -19.011595 0.57596993 -6.434197 2.8528225 21.476704 28.913157 12.180393 -2.7571182 34.13511 -3.8979568 10.05828 -19.859266 -7.900697 -3.0718894 -8.424886 -24.806707 -0.23136339 5.654768 3.0020113 -4.224522 17.929146 29.127287 -0.5663735 21.019978 13.134756 26.22761 -11.455255 3.0458364 -0.3096515 -8.859908 -13.389442 4.590668 -21.661726 8.693718 25.111444 2.1314504 -2.19044 6.919216 1.9808576 7.627791 -3.3879068 -0.43604773 6.622773 -25.094036 14.80443 -2.8847675 0.4162518 -23.018 15.284107 6.540568 7.894381 -18.468107 -14.916837 -1.3408813 12.789651 6.068113 -3.934587 17.90331 10.992879 27.609522 -14.529136 -2.4222875 5.795421 11.428533 1.632484 -8.174409 -2.3086362 17.853924 -2.535768 10.910623 9.2630005 16.965431 12.37764 -17.064892 -2.3159974 -6.750582 3.8790421 1.6937897 -1.8616151 11.322051 31.330093 -24.56921 2.7347288 -15.390909 -2.9787793 21.809166 -4.0837655 -4.354454 3.482548 21.729567 22.032162 31.022882 1.5714991 -34.92626 -2.4551642 16.118477 -41.62746 37.230522 24.893135 -4.5516977 26.785141 21.718296 -6.6844068 -23.847229 25.55579 34.742706 1.4113942 15.00446 2.2016993 39.159378 17.778904 -9.074442 -4.6320577 4.6541657 21.179491 40.38056 -34.848557 -11.908203 40.92138 -32.422977 4.5937533 20.913721 3.4354792 -28.273252 3.694749 -11.824701 10.4403715 27.945408 31.550018 38.76932 -12.029383 -26.37219 4.3733325 -27.950232 -16.638197 16.102789 -10.417021 37.526524 22.90552 -24.727076 5.184456 13.284556 21.896538 10.415335 -7.897195 -1.3946474 -8.323886 37.686115 16.68015 -11.109494 -17.211117 0.25233543 1.3987827 -13.861673 -2.0222185 17.600458 3.5986094 -4.0127363 -5.1657166 8.784288 7.6852098 18.409779 25.290968 -0.5551801 -2.4466774 -8.316015 7.7464256 2.2356427 3.5101259 2.9606512 1.1037508 -15.750093 -11.622926 16.278301 24.255117 6.4427786 -4.4445066 2.224398 -2.6226861 11.527401 15.2864895 -0.4363491 0.48164022 1.3547148 -6.7889714 -2.4849737 12.419825 -10.578231 6.0613995 20.099009 -5.0468397 -5.588647 -4.3700066 -13.202683 12.491752 -32.848373 -11.8595705 -10.917376 0.10323382 -3.1758463 5.453966 -1.9831028 14.6500435 -9.590087 -9.390005 0.34889165 2.6794634 31.746958 -3.6228738 -8.195738 -4.9145527 5.6588697 -4.5091867 0.724885 -9.204521 18.093908 3.2023575 6.773705 -9.909228 -6.50822 3.6340644 19.696646 6.8552866 3.4861116 3.4932334 0.1544522 8.407289 10.094109 -30.702045 -12.888318 -7.0002394 -3.5161352 -13.843676 -2.4703968 -7.484238 12.56876 -6.6556897 7.129276 -2.6664264 18.571583 -8.927243 -6.038533 3.4482553 16.045456 0.37985003 26.277931 17.935139 -4.8554974 -20.425707 7.733201 0.79916674 -1.4892901 -11.058371 -10.941925 -2.7387886 21.940708 -8.9857235 -1.7445954 -9.185185 16.751076 0.973253 23.016201 0.27802062 24.453154 -5.6698484 8.329373 -26.995966 2.3676636 6.977743 11.486765 13.832554	Oscr#38-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#38-CoA; major species at pH 7.3. It is a conjugate base of an oscr#38-CoA.
11320774	10.123102 21.31658 -1.3625535 -8.205232 -13.33006 -31.33137 -13.618653 0.48036993 7.2698774 15.700827 10.733896 -13.954936 -10.744909 26.001028 4.293332 5.1902237 20.056301 -9.23229 -46.28005 23.049318 -20.083841 -31.983116 -21.246798 -9.965816 -23.891838 6.9523396 5.3262725 31.6292 0.83600694 -18.50858 7.173795 -7.5586767 -1.614037 22.9868 41.05232 0.10118052 -7.8454075 19.520327 -10.3441725 1.8757372 -24.146923 8.786494 12.368341 -1.9541298 -8.67315 -8.6867485 5.160696 4.3354297 -4.5916204 30.092144 22.664024 -9.823911 17.3422 -1.7911074 18.755848 9.149439 -2.3949645 17.460415 -9.54265 -3.2742758 12.838894 -20.09536 -0.8031911 34.240585 -12.370847 -4.8162556 10.187207 16.084337 3.483741 -16.02734 -5.758767 16.789429 -24.044695 5.1314335 4.60321 -11.537335 -25.517452 26.948147 6.160041 15.073513 -21.350767 -9.903217 -0.75681335 19.153944 10.121528 -21.501427 15.190782 -7.565455 33.42625 -14.035717 1.9485998 -4.0957537 -4.209364 7.4426126 -8.9445505 9.7701845 5.974355 1.7531304 -4.808167 -10.773405 15.434831 -14.159447 -26.174074 -5.695072 21.608381 7.1974645 -15.247587 -6.2730913 -11.111432 17.356297 -17.012049 -2.3373482 7.1812725 -3.08144 26.926748 -18.734499 -3.6495154 11.28309 23.110752 15.313164 11.437353 6.349777 -20.467657 -5.190951 17.125023 -38.352394 34.871025 19.306507 -21.782125 17.654186 11.138014 11.535859 -36.02172 24.453318 39.76416 3.148142 11.512199 3.502911 27.3158 25.615002 -11.12083 -1.084599 -2.6736987 10.648842 25.075434 -15.538794 -18.402784 26.80509 -20.085682 3.774574 5.866011 4.455506 -29.202526 8.055658 3.4767835 0.43738347 31.991093 19.843992 27.70164 -16.569231 -34.938503 0.113708586 -17.798283 -10.161732 -7.6057215 -6.7416964 45.5431 18.8629 -23.812523 -4.816121 3.4450998 23.01251 8.545747 3.0742457 -11.682683 -1.6370375 19.70476 29.74966 -8.667206 -2.4905581 -10.2729845 3.6739967 -24.633858 6.5905633 9.210622 -6.0656247 -1.7720503 -8.338893 8.720475 6.679576 18.023207 20.37149 9.929056 -4.031707 6.222278 10.95034 15.634919 4.93763 7.0019865 11.107404 7.2523465 2.3960156 13.547079 24.346909 14.991928 4.569959 3.3566203 -4.0729175 5.736386 15.251268 12.391169 -7.3227234 -12.863641 -8.954516 -2.8088791 16.404127 -0.070584185 -5.706188 3.4516025 -9.396741 1.3518618 -11.793663 -4.78196 13.031681 -14.418694 -15.799203 -20.705627 6.5391073 -1.6506554 11.12607 8.412116 1.8713844 7.7072563 3.491817 2.2494936 1.8699269 18.484228 0.8157097 -17.646461 -20.285511 -14.159638 -6.101956 -7.7390566 2.412126 8.094908 -0.16814831 -1.1981552 -3.645975 -10.554211 -15.744757 17.14778 6.94282 -8.905573 14.12442 9.925936 15.239179 11.994136 -19.851555 -8.547112 9.212799 -16.141884 -3.6415198 -7.9409304 -2.9203162 -6.921977 -5.642133 10.00122 -5.806757 19.54927 -0.42693833 0.33634192 -6.604815 -5.3086553 3.767702 28.102697 12.413862 -0.26815057 -13.060776 0.68884766 -2.668854 -14.565817 -8.525044 1.8197839 10.940141 13.295431 -21.195097 -22.62305 -10.264451 22.924208 9.437708 5.6403475 -13.729097 41.420937 -9.976549 -6.8061695 -39.000946 0.5962619 -9.960423 7.4776154 16.605919	Brasilinolide A is a 32-membered macrolide antibiotic isolated from the fermentation broth of Nocardia brasiliensis. It exhibits antifungal and immunosuppressive activity. It has a role as a metabolite, an immunosuppressive agent and an antifungal agent. It is a macrolide antibiotic, a malonate ester, a deoxy hexoside and an epoxide.
71317118	-0.28301153 2.1041746 0.37931144 -4.057631 1.1328012 -6.4632893 -1.0508025 2.1375926 -2.61991 1.7191513 3.5627906 -5.2232084 0.5429318 1.6733102 -0.65828216 -3.7643049 -0.5882785 0.3840389 -8.809584 2.4391427 -3.1979527 -5.7263427 -0.64033234 -4.6468544 -2.5388656 3.4215255 0.68274003 6.815556 -2.422779 -7.2544537 -1.837261 -5.3855834 -0.72492075 3.7361403 3.3686366 4.6115394 -1.8408298 9.065434 1.4495924 7.168733 -4.00276 -1.4648032 -1.4901778 -1.4735738 -8.539453 1.3003999 1.456505 0.19940886 -0.8616303 2.2010965 5.318072 0.42322376 4.740618 1.7051985 5.2278028 -2.060097 2.1490195 -0.5849003 -1.4241172 -2.7223217 0.89030504 -5.574808 2.828919 4.7894044 -1.8667978 2.3420713 2.5694757 0.23845077 3.7079978 -2.6708739 1.1435026 4.171816 -5.109774 2.2906373 -1.6926874 -0.2892059 -5.530664 1.3383167 1.0578356 4.6739163 -2.9591885 -2.734263 -2.155713 3.3508828 2.3354445 -1.8870771 0.9750888 3.975882 4.255518 -0.69484067 -2.3524768 2.145477 2.777051 1.4477364 -1.9131914 1.9037325 3.1156247 -0.17011891 0.5527085 0.65027255 2.4910488 -0.4214884 -2.0958796 -2.6291668 -7.2083917 0.41467044 -1.9698017 -3.8787236 2.1379855 6.0724034 -4.3793902 -0.6181001 -6.995455 -0.74360365 1.9318502 4.030421 1.252464 3.080799 1.5081476 3.220221 5.788575 -1.1941552 -2.7711897 -1.0224385 0.67262834 -10.647458 7.670197 9.295276 -0.60126007 3.9071157 5.6237183 -2.77338 -4.1061525 1.9915247 3.8115244 1.3755962 0.871154 0.50421596 11.361016 1.3404121 -3.8277962 0.8848098 0.05138074 3.7140756 8.338753 -8.683266 -0.29571474 4.981115 -3.9136317 0.9999622 2.0994425 -0.57860327 -9.611491 0.75179183 -1.6696599 2.8665938 4.1149793 5.4000893 9.628648 -1.4899206 -7.633284 4.483755 -2.2546356 -5.646376 2.8833778 -4.3874755 4.55498 6.3407454 -2.6486502 4.5200706 3.8779826 6.02277 1.4958377 4.223967 0.16045119 0.104725264 11.06914 4.0115185 -5.2649264 -7.0186243 4.166276 -0.42929876 -4.933714 -2.1560225 4.53651 1.8228906 -7.406931 3.271017 1.3487393 4.8476715 8.154949 9.531296 1.0033648 -2.3502386 -1.6981786 -0.19172564 2.838312 5.0560236 2.1371448 -0.5633294 -5.565448 -0.7568468 1.8768599 2.429964 1.716901 -0.9522617 2.5414722 0.49499744 3.5887604 3.2176676 -1.7568462 0.4567868 0.1999986 -2.9796686 1.1431522 0.3405951 -4.237246 -0.883675 6.2465324 -0.36046714 -0.8722518 5.063017 -4.452675 3.2340233 -8.620075 -0.8425316 -2.393423 3.0846012 -2.733251 1.8583583 4.681211 3.1980886 -4.386503 -5.2939057 4.027693 1.821998 7.021361 -0.92516744 -4.3378706 -0.34849352 0.10180093 1.5080935 0.4962407 -1.4000839 2.3651195 -2.2705019 -0.547389 1.4099377 -2.637849 0.94910324 4.2541842 3.559842 -1.7812346 0.54711866 -0.044174716 -0.19250733 5.6673946 -1.9181849 -1.5286278 -3.2896092 3.588945 -5.7051406 0.6325538 -2.7969382 3.9049895 2.3653846 1.1942328 -2.974258 4.377174 -2.627548 -3.9813697 0.58360124 6.043095 5.9644156 3.877143 3.7632577 -1.0220013 -2.3470395 -0.9758754 -4.446299 -3.7386181 0.2995897 -0.37912378 -0.41745228 3.524009 1.4364983 3.16093 -2.4797146 2.5937438 -1.1572337 9.063667 2.1262498 4.5191236 -3.4566638 1.3814461 -7.653391 -0.9657936 2.966676 5.183351 4.139247	O-glutaroyl-L-carnitine is an O-acyl-L-carnitine in which the acyl group is specified as glutaroyl. It has a role as a human metabolite. It derives from a glutaric acid.
119498	-1.9022388 3.632612 -4.269417 -2.563165 -0.21166322 -3.1692266 -5.6752973 2.5514462 -0.0016621724 -2.10314 3.803863 -6.1836505 0.6674329 7.339579 0.6994287 -0.80605257 3.680483 1.1178133 -9.415186 4.137263 -3.974228 -2.6002197 0.9902186 -4.7996287 0.52359074 -1.7185892 -0.5624331 5.248314 -1.506127 -4.3613315 -1.6671238 -2.9370892 5.359671 5.9310303 0.2214858 6.2042384 3.5139322 0.9919199 -0.110632956 0.2903376 -1.5271901 0.26517332 0.6847879 -5.8784685 -2.582108 -0.6461681 5.8796678 -4.302149 0.56172603 1.7033122 4.737308 -0.36204696 3.9499621 3.8087175 -0.7865882 0.34170368 -3.59882 -4.968568 -4.836346 -0.8086419 -0.43112826 1.2111868 0.114887595 2.7499723 -2.7824523 1.773039 0.4337834 4.6994925 -1.7750467 3.0084002 2.2875962 3.4725342 -1.7020481 -2.7858617 -2.247108 -1.5534465 -2.8971255 3.94971 9.003079 8.255163 1.9784528 -4.042938 0.6321141 1.78596 -1.3713481 -1.0634891 0.06508486 0.773673 6.5724373 -2.5402277 -3.0038872 -2.7641876 1.2094268 2.5322847 -1.094101 4.491081 -0.19634742 1.4106271 -5.521329 0.7771332 0.017100254 -3.9474444 -6.1342177 -1.2568161 2.160441 -0.08476414 1.3187705 -2.3936536 -0.5363983 2.4863436 -0.96702194 -4.106042 -3.5179708 -3.528958 4.1234665 -2.3416686 3.6792603 2.4106932 -0.08056182 4.298374 1.825561 -4.592173 -4.5561333 -1.7524779 4.0613394 -3.3634465 6.215449 2.2968476 0.94645673 2.3714666 5.038943 -1.4772794 -8.7376995 4.1738296 7.2929163 2.6589642 0.4624137 -1.9870791 3.453266 6.1744757 -0.0979619 -1.5244566 -1.736825 1.207701 6.5885396 -6.0408387 -3.1676745 4.121298 -4.64111 -0.32216746 4.787856 -2.3009355 -10.349438 0.29220706 0.15776491 -2.290658 5.564743 -0.12835476 -1.2450522 -5.4297037 -0.7462427 -0.42033178 -6.7897563 -1.4455401 3.1744735 -6.1318493 9.493019 4.7341514 -4.2143297 -2.3987617 -1.6584308 -0.011471495 7.356139 -2.079255 2.6676795 -3.2161646 2.9860284 -0.08051507 -1.9510783 1.1122153 5.7696667 -0.073051535 -3.032824 -2.6276398 4.32577 -2.0178895 -7.057 4.827138 -1.2197437 -0.055617645 8.198789 0.9625326 -0.49459845 -1.8438119 -4.230976 -1.9419986 0.9815314 -3.7190244 -1.7354708 -1.0756586 2.00915 -7.2955832 1.649517 1.1085625 -0.32031268 2.5263283 0.66231745 -3.0494108 5.0924706 1.5566081 -1.8543504 6.6556525 3.7273889 3.3655453 5.260212 0.97295666 -1.3454926 1.5445144 -3.392315 -0.72783995 2.9368918 -7.5335326 -5.962612 -2.295549 -5.206278 -0.09720708 4.2658606 -6.9758143 1.8247678 -4.417233 3.1883323 7.351075 1.6057328 -1.6134465 -0.91664326 0.32559213 0.24677803 0.5690794 0.29719386 2.445692 0.70806503 -6.186324 -2.804975 2.280539 -1.8032768 -2.6169004 5.2770157 2.3895218 -4.2940984 0.4934167 2.9740803 4.427984 3.4428995 -1.932905 -5.664175 -1.367578 3.6495028 -1.6717533 2.5520902 -5.7579765 0.36097658 -1.9010929 -4.7681613 2.7645912 -6.415449 -0.31184858 -1.022935 1.3743876 0.9174159 3.1411076 3.80518 -3.6235833 1.5261157 7.6217527 6.765605 -6.1726794 2.3387907 5.103431 -2.6130857 -1.8362777 -8.185166 -3.6884632 -4.317031 4.97788 1.5391649 -0.9488072 2.6512883 -0.20048748 2.119383 -1.9422898 1.5901452 1.4326279 4.341335 -5.288442 2.7621076 -2.3426697 1.6266103 3.8553917 0.113974914 2.1581542	Destosyl pyrazolate is a member of the class of pyrazoles that is pyrazolynate in which the tosylate ester has been hydrolysed to the corresponding hydroxy compound. The active herbicide of the proherbicides pyrazolynate and pyrazoxyfen. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, an agrochemical, a carotenoid biosynthesis inhibitor and a herbicide. It is a member of acetophenones, a dichlorobenzene, a member of pyrazoles, an organic hydroxy compound and a pyrazole pesticide.
671	-1.9858701 2.71767 -2.0884252 -1.7610207 0.1189522 -5.5845747 -3.4525805 2.8212562 -0.8118389 1.0373914 3.6484156 -4.2570505 0.037088707 5.4298778 4.3212013 -0.3174106 3.8912134 0.4082563 -7.238435 3.4156623 -2.895767 -3.507611 1.0738982 -4.7440453 2.242444 -1.2262911 -0.052797288 4.6654153 -2.0407755 -2.5075927 -1.7435123 -1.5324754 3.0915918 2.8119822 -0.07119113 3.6706443 1.4464204 2.1117668 0.68406796 0.6894982 -2.093562 2.07808 0.63345414 -4.1836424 -0.3532176 -0.34699464 5.078166 -1.8947791 0.072279036 3.716217 4.106078 0.23988612 1.7852098 3.3622663 -1.8898488 0.09391922 -4.2976317 -3.247691 -2.5000908 -1.0197166 -1.0928816 -0.92494303 -0.84908575 1.1023595 -2.1803894 1.1143223 0.12123043 1.6273022 -1.767294 3.203861 1.8546568 0.67074585 -1.3280987 0.087138414 -1.9937639 -2.8094554 -3.6460938 4.9717393 5.0651393 5.6473866 1.1549201 -3.5941973 -0.18479721 0.25298664 -0.7427467 -0.9933814 -0.7956202 -1.5060452 4.853172 -0.85298723 -0.60664666 -4.665085 -0.35767385 1.5190376 1.1725663 1.1040784 0.62684774 -0.47355515 -5.752632 -0.27058417 -0.9773547 -3.6375895 -5.064397 -1.8207788 3.3097048 -0.059363708 -0.6016477 -2.7645862 1.3455683 -1.676553 -1.7289318 -2.3570993 -2.7644148 -0.8330041 4.789929 -3.0333784 2.0196228 0.18503971 1.2276902 5.4133387 1.8410938 -0.43104398 -4.6078415 -1.3700858 5.7302346 -3.4572337 3.0004346 3.8072248 -1.6677734 0.49673378 3.065745 1.3709095 -6.1681857 0.35339683 5.8947244 3.4444377 -2.4282088 -4.5936484 2.2822804 4.8909335 -2.353659 -1.2931509 -1.4296404 3.3946319 7.051556 -5.08473 -1.4967645 0.41126156 -4.231181 1.3619311 6.4155407 -3.3640819 -9.701056 1.9554546 -1.0253983 1.478068 4.4241643 0.15110971 -0.067262426 -5.4772525 -1.7692068 -0.33259714 -1.6807913 -1.9436119 4.207529 -3.312798 8.14963 2.6936648 -2.9205034 -3.5713854 -0.8764302 -0.29248214 5.162901 -1.27319 2.0059032 -1.1105642 3.304256 0.8558786 -3.59632 0.72018254 5.290931 -2.2457159 -5.6966157 -1.2213695 2.8387086 -1.1504081 -5.0523643 1.7905426 -1.4322981 0.95567536 5.0778947 -1.1499466 0.4430114 -0.83232915 -5.256284 -0.75205284 3.567169 -0.8442887 -1.6166255 -1.77925 0.0921117 -6.165661 1.3607315 2.729421 -1.026926 0.016294964 1.5058026 -1.6978743 4.9871984 2.2183998 -1.1703519 5.1483545 -0.11729756 0.060282066 4.58541 -0.08988938 -2.9001799 1.3722807 0.3745101 -2.912227 0.9639578 -4.1171336 -4.2627883 -1.4200029 -5.307411 -0.4955463 3.769359 -0.21663406 0.48734593 -2.9517658 2.5619135 6.318877 0.6485848 -0.7421456 -2.662742 0.2153849 -1.5844251 -0.07327314 0.21092385 -1.7351383 0.44779295 -3.5680366 -2.8449993 0.7629477 0.50957364 -2.5708227 2.203523 0.25945073 -2.7611625 1.6342597 2.5751872 3.760497 1.9599032 -0.24810643 -2.9747708 -0.49554217 2.4423401 -4.3415213 1.7994338 -4.218472 -0.3833112 -3.3315387 -4.451814 2.3978364 -5.007282 -0.6625184 -0.26190418 0.9104567 1.0132742 2.8317769 3.0830894 -1.018273 1.1005497 8.122548 6.3595104 -2.428446 2.4814801 3.7220368 0.10994747 -1.19325 -5.5234275 -4.689733 -2.6948175 3.490411 3.359875 -3.797579 3.3672185 -0.49689925 3.4793997 0.27611703 2.0891979 0.2629164 4.4029965 -1.516743 1.0317287 -3.217152 2.155644 -1.1536543 2.0469534 2.933334	1,4-dihydroxy-2-naphthoic acid is a naphthoic acid that is 2-naphthoic acid substituted by hydroxy groups at positions 1 and 4. It has a role as an Escherichia coli metabolite. It is a dihydroxy monocarboxylic acid, a naphthoic acid, a member of naphthalenediols and a naphthohydroquinone. It derives from a 2-naphthoic acid. It is a conjugate acid of a 1,4-dihydroxy-2-naphthoate.
445651	0.4039847 8.228126 -0.3912559 -2.9875987 2.0110085 -8.372566 -2.6124551 6.2419605 -3.5207777 5.2873564 6.4461775 -7.245818 0.96802956 1.9583967 0.98252916 -3.0868335 0.28675142 1.3218102 -8.809563 5.148377 -7.1491513 -5.602454 -3.477814 -8.735539 -3.5096314 3.5762808 -0.48655403 6.0929227 -3.31751 -5.381814 -2.6906168 -1.524844 1.9904636 4.5356536 2.3158336 5.805918 -0.7013226 8.827678 0.18559442 3.8173037 -4.598141 -1.7040447 -0.70453167 -2.488857 -5.7925186 2.0807207 5.472237 -2.3821206 -3.4284325 1.4120872 7.448757 -0.43666393 3.9209013 5.753224 3.3397613 -3.5863461 0.9449948 -2.9151404 -4.7545037 -1.5342073 -0.6747149 -3.0717828 2.3919783 5.1757574 0.42613465 3.041094 1.2401227 0.43436462 1.404872 0.8678753 0.72791296 0.34249157 -3.890021 4.481901 -2.0393734 -2.850206 -2.194416 4.0080323 6.6710796 1.726992 -0.88651407 -5.9082437 -1.3908749 0.21805166 0.84539336 -2.710926 3.1077285 3.9015057 6.4981318 -0.83995295 -0.5142835 0.18057348 1.2522162 0.664657 -1.6749613 0.73466843 4.1299953 -3.713346 0.17516482 1.7658429 1.1734775 1.4012341 -5.6801744 -2.789727 -3.381241 0.41356462 0.9768695 -2.4975224 4.066809 5.4196 -7.6420894 -1.4158108 -5.691212 -1.7744675 3.0171938 -2.118042 -0.9073557 1.6630758 0.41547433 6.469808 5.8152413 0.758658 -9.507189 -3.9632556 5.7520614 -7.349027 7.181911 8.1505165 -0.607009 3.975742 5.7646923 -3.059206 -6.9465227 4.4660034 5.9845743 1.7897059 2.926267 -4.622766 9.740682 1.3612072 -1.5531799 0.91000813 0.064902656 4.9399824 10.483637 -8.795184 -1.352761 9.060934 -6.116864 2.8322527 7.7490325 -3.6965995 -9.360555 -0.5695571 -2.159667 1.9863218 7.470769 4.6781945 6.2050047 -2.5748012 -6.186448 0.93643403 -7.8189654 -2.3177783 4.590205 -3.5431652 11.047183 6.1936436 -5.976766 -0.90953577 4.019532 3.081308 6.1980395 -1.7789851 2.5632493 -3.3168745 13.09766 3.6018596 -7.4739566 -1.6657875 3.8613794 -1.2888453 -7.339822 -0.70512164 4.812426 3.074683 -4.2132297 3.002836 0.5584778 0.6596346 7.444448 5.7884173 -0.6218618 -2.5428007 -5.7658863 0.8528657 3.7893038 2.1340513 -1.4141768 -0.8376392 -6.336009 -7.1127663 4.3319063 4.2549195 2.4221184 -1.6009767 1.8471212 0.6751872 4.113891 5.945369 -2.230268 6.196853 2.8985474 -0.45118067 3.9378784 -1.194044 -5.157717 1.8449968 4.537805 -2.3471072 -1.5709063 -3.2410827 -5.86564 1.9443114 -7.729058 -1.7531121 5.690452 -1.1222878 -1.0643777 -2.8584588 1.0016618 6.968865 -2.1730118 -1.3281637 -0.45241195 2.0271614 0.67838943 0.21584834 -0.21777523 1.1744503 1.6523961 -2.997472 -2.2327604 0.041583043 2.5478122 -3.2346134 3.3153863 -0.45028695 -4.720626 3.7230506 3.8597317 3.6262336 3.7037094 0.0582245 -4.344035 -2.5098243 5.2104506 -7.2887526 -1.1319695 -5.742019 2.518031 -4.7139845 -0.54931957 1.0443325 -0.37335834 -0.51779324 2.1351295 -1.31079 4.055187 0.9208812 -0.56950736 2.2571073 6.0285935 3.410264 10.611628 1.3859411 0.53901976 -2.021428 2.0819 -1.3194752 -5.795065 -5.881177 -4.1847205 1.2008438 5.3246303 -2.2174644 4.7721806 -1.7111332 3.983367 0.19826113 6.6082125 -0.3021865 5.124381 -3.2714489 4.4615316 -4.4950776 1.5475754 2.1685 6.0385847 4.45806	5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid is a C-nitro compound that is the N-(4-nitrobenzyl),N-phosphonomethyl derivative of 5-aminovaleric acid. It has a role as an epitope. It is a C-nitro compound, a monocarboxylic acid and a member of phosphonic acids. It derives from a valeric acid.
49791969	2.7102375 4.711731 1.9064282 -1.7547194 -1.1827383 -5.842959 -0.27554005 3.3881934 0.8169709 2.244632 3.978141 -2.1186774 -0.6845055 -0.10415756 -0.891067 -2.5685952 -1.022937 0.12122727 -4.440917 1.9413537 -5.3720803 -4.900026 -3.714849 -2.645992 -3.797539 1.4560115 0.9099476 1.6105846 -1.9905258 -3.0426073 -1.7994592 -2.76649 -0.3834011 1.8302534 3.499222 2.0585577 0.48849317 3.06557 -1.0226629 2.6967962 -3.1486619 -0.6065951 -0.61179113 -1.8800346 -2.520109 2.3176296 1.7988107 -0.21750848 -2.3862615 -0.05388561 6.0199447 -0.14646594 2.752544 2.4340658 3.989285 -0.88812125 0.8147538 -0.7976037 -2.9850988 -1.3159919 1.2156295 -2.2225683 1.5265481 1.948486 0.3737676 1.3844976 2.5888934 -0.7661909 1.9754274 -0.82701397 1.1545893 2.6979227 -3.6243882 -0.30297893 -2.0322583 -0.19797987 -3.753747 0.15487024 0.40444142 1.2756207 -1.4356587 -3.7055748 -1.0955969 -1.1200861 0.058342643 -1.4019557 2.7961342 3.9111388 2.467481 0.645326 -0.82593936 -0.024804235 0.09322738 -0.6065983 -2.6512277 2.2557042 3.815416 -0.9563794 0.24561708 0.4456818 3.4664881 1.2728065 -2.6279109 -2.4038978 -2.7822945 -2.089185 -0.7856217 -1.0518737 1.8011105 2.2882187 -2.8650885 -2.4122112 -1.3960353 0.9354714 4.129407 0.9121953 -0.39188045 -1.6776334 2.8825018 1.1379143 4.750156 -0.6773698 -6.102036 -0.57531524 1.4098121 -3.4904509 4.259769 5.1615257 0.4381172 1.9969283 2.895638 0.6141364 -3.3961139 2.1762643 4.1971908 1.0917633 2.9057112 -0.95758486 5.6068935 0.4769074 0.15505812 -0.55586016 -0.80854875 3.3957012 5.2731605 -4.483598 1.0692962 4.519081 -1.1452155 0.86228347 1.7876316 1.3728353 -4.6844616 -2.142943 1.0391467 1.5124154 4.0221224 3.5812428 3.2076626 -0.18353476 -3.3601964 2.0995271 -2.2929404 -2.5616677 1.748675 -3.5150359 4.055546 0.6155797 -4.580805 1.3641754 1.8753549 4.3051534 1.5196788 -1.4584693 -0.76093894 -1.6300826 5.1907816 3.1817482 2.2639654 -3.7229896 0.6072289 0.64911234 -3.1442533 -0.04808182 0.46346956 -0.7771565 -0.04930438 0.27102903 2.0135772 1.7093197 2.2089612 5.424362 0.85354394 -0.4126608 -2.9486666 0.48035878 1.9003031 0.63671994 -2.5231266 -1.4372125 -4.6010604 -0.8567838 2.845836 3.54505 1.2094821 0.7427126 0.6474459 1.3922471 3.0756547 3.3972561 0.046281725 -1.4938731 -0.99900717 0.08622481 -0.5358362 0.061856 -1.6737587 0.33568764 4.2550416 0.5215413 -1.4364346 -0.1872991 -1.7387186 2.138075 -3.759425 -2.7050533 -0.26317534 0.35611415 -1.9967676 0.4612625 -0.270819 3.3868117 -1.0552756 -0.48435217 1.4021559 -1.784348 3.6370566 -2.1335673 -0.68379426 -0.7301997 2.1676316 0.32295057 -0.016097233 -2.3410566 4.5488048 -0.46850455 -0.8680658 1.3131356 0.54823697 0.72499573 2.234772 0.8943683 0.19880955 0.98064154 -0.649071 0.26174897 1.1547694 -3.8792388 0.19443595 -0.17634961 1.5830126 -1.0877641 1.2936542 -1.2216456 1.4360856 -0.26321903 0.081795454 -0.20208131 2.671286 -2.525323 0.34879845 2.1104755 2.7990177 -0.35810626 4.6724906 2.8981752 1.3438938 -4.380368 -0.3662452 0.82396424 1.3469808 -2.1851518 -3.4216022 -0.4226948 3.7157278 -2.0118241 0.76557887 -1.2395458 1.3095804 0.056457542 5.097278 0.55630445 2.549011 -2.9281564 0.6019137 -1.9095664 -2.7761374 1.2739694 3.4456692 1.949232	3-phosphoglycerate(3-) is trianion of 3-phosphoglyceric acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is a 3-phosphoglycerate and a phosphoglycerate. It is a conjugate base of a 3-phosphoglycerate(2-) and a 3-phosphoglyceric acid.
547687	0.606611 2.0362277 -0.05541248 -0.99159145 -0.010405272 -1.2446316 -2.2578166 -0.102575794 -1.9179404 0.33889392 2.4687576 -2.0466685 -0.49214056 -0.27311483 -0.44834447 0.01091902 -0.52626723 -0.2121442 -3.1057699 1.1838404 -2.2844281 -1.903662 0.10008827 -1.7716395 -1.2705326 0.6315777 -0.27099532 1.875464 -0.15473299 -1.557016 0.111089796 -2.195189 -0.95182407 1.9773985 1.5577673 1.5188086 -0.22805616 1.9124082 -0.14232793 0.8644069 -1.4782231 -1.4525081 -0.34249306 -0.80041254 -1.1683413 -0.028872222 -0.07956543 -0.32290214 -0.07243119 1.9901764 1.1229687 0.8563405 1.2576704 0.8527707 0.9120997 0.5579377 0.61998177 0.53948647 -1.4165859 -1.0315944 -0.17297801 -2.4628441 1.997465 3.1345325 1.0401251 0.034923576 1.2959467 -0.27395704 -0.17540254 0.64304495 -0.1549514 1.5310674 -1.1129465 0.069921106 -0.62841314 0.50204885 0.46032768 1.3262832 1.2505982 1.1350963 -0.84284675 0.32332078 0.5818771 1.0421361 0.6486314 -1.9736365 1.2461461 1.0703124 3.4499125 0.14362738 0.538356 0.40140623 -0.27427456 -0.23507711 -0.4076897 1.9829739 -0.905134 0.8567931 -0.0845899 0.33906728 1.762656 -0.13770595 -1.7681924 -1.332502 -0.19294544 0.08442008 -0.6939526 1.3755873 -0.800547 1.7974805 -0.83310306 -2.1601324 -1.8043225 -0.7681296 0.3548883 0.25674307 -0.58261186 1.9960903 0.33845785 0.77544814 1.3581182 -0.23570171 -1.7781401 -0.15048711 0.69696575 -1.4879293 1.7350448 1.971778 -0.2677745 0.63212967 2.6486704 -0.78908724 -2.3618257 2.5063198 1.5672215 -0.30874622 0.4485395 0.33041233 2.6000757 -0.6016264 -0.940941 -0.30628958 -1.06573 0.36461422 1.5265379 -3.3554497 -0.23632276 1.512263 -0.93829316 0.51969016 -0.55929005 0.049074 -2.0836565 0.42204094 0.25312793 -0.06015975 2.0082798 1.3351465 1.1352518 -0.36678386 -1.4197338 0.07971719 -1.2338743 -1.8941156 0.94139546 -0.42738 3.162682 1.0605984 -1.6943806 0.96218103 -0.24686584 2.2255118 0.44056144 -0.39814347 -0.7318877 -0.5218976 2.622255 1.2235372 -1.6908833 -3.1043606 0.37390345 0.85191035 -2.200772 0.18145785 1.6989474 0.6743001 -1.6712259 1.023526 1.0277593 1.2961781 0.7437545 2.648037 -0.5583572 0.036232486 0.42163923 0.0010015666 1.5265087 0.12182701 -0.17188379 0.016575165 0.27124283 -0.83218807 0.9072281 0.8576301 0.87533504 -0.72489864 -0.19379681 -0.06798452 0.30668133 0.7708975 -0.30275396 0.4141325 1.4553864 -0.9070531 0.43228853 0.22035211 -1.2406278 -1.4372894 0.23684013 -0.5526613 0.016365265 -0.023463206 -0.22509934 1.2819191 -3.1312 0.058508605 -0.8078892 -0.24975976 -0.5495988 0.7236566 0.7090654 0.7354799 0.35929477 -1.0459411 1.9465603 0.118484095 2.0091312 -0.08842413 -1.6971004 0.040076897 -0.32255003 0.4334582 1.395221 0.16954984 1.399644 -0.1797497 -0.046714097 -0.080799006 -1.8365588 0.43421885 1.1469165 0.8480539 0.0019733906 0.45006388 -0.7167008 -1.6774768 1.3011556 0.3770053 -0.45512778 0.024214506 1.3800063 -0.077546775 0.33288822 -0.73813844 1.2052611 0.08315076 0.6024895 -1.0381062 2.1894877 -0.36569634 0.72489494 -1.4043008 -0.63044167 -0.41228923 2.4647336 0.34282017 -0.3440259 -0.3332856 0.68692267 -0.32715565 -1.4520992 -0.2967023 0.076442815 1.3625329 2.1600366 0.869993 0.22433524 -0.30266306 0.63920456 0.019831002 1.4728303 1.1244421 1.4578631 -2.6061556 0.50537336 -1.8087653 0.022964582 1.4180146 0.12307446 1.0927883	1-chlorobutan-2-ol is a secondary alcohol that is butan-2-ol in which one of the methyl hydrogen atoms is substituted by chlorine. It has a role as a human metabolite. It is an organochlorine compound, a secondary alcohol and a volatile organic compound.
14356996	4.6679215 7.2266297 -1.0651168 -7.3960876 -10.299829 -13.846193 -10.98296 -0.118650615 4.70719 8.325475 13.149853 -7.4806805 3.105937 8.702204 1.9801762 -1.6151782 10.915489 -1.2154322 -18.024548 5.6488986 -2.426201 -15.799133 -11.7336235 -5.195907 -12.5532675 -5.2202573 1.3484732 22.742954 -1.4374764 -9.93703 3.6948752 -6.2611885 -4.851583 7.824364 15.849755 0.334687 -0.4996055 10.404679 1.0828995 -1.5049038 -5.2347054 7.290725 9.2455845 -8.978029 -4.0226846 -9.758073 -1.0764178 0.10668747 -0.73518515 9.752027 15.287683 -7.4734664 5.7241426 3.048117 6.6060185 3.9212646 -4.027981 3.7857294 -3.7321348 -1.8240098 3.8651643 -9.934017 -2.7359653 21.75135 -5.669306 4.4076905 9.092967 1.9579244 8.691136 0.27062526 -4.6932664 5.47823 -14.3055 2.3166063 -0.6013437 -1.4952567 -14.3583355 17.875208 4.2251134 11.583286 -11.087374 -0.5591355 1.5123374 13.367839 2.3194828 -12.206926 6.1936655 -4.267063 23.49442 -5.856882 0.36219513 0.41500002 -2.5152051 4.2341266 -8.296707 3.8597891 6.2705035 2.3676884 -3.3570375 -5.6114035 7.304848 -10.774678 -12.627113 -4.6845884 2.863327 5.461047 -4.366798 -14.619565 -6.2497125 13.709355 -5.6049914 -1.2328913 -4.3350534 -1.9236723 11.238086 -4.5828886 -2.65699 5.649548 9.770676 10.104378 2.7499962 1.8110576 -2.4843016 -1.8397005 8.038828 -21.353685 20.18563 10.492164 -1.3080106 11.006695 8.761851 3.4122708 -17.547224 12.594786 17.611614 5.069164 2.7829463 5.500556 18.187853 11.403968 -3.5733395 0.5086888 -5.6513314 3.7576656 7.1930995 -20.538507 -5.907022 7.954491 -8.512225 -2.6364586 -5.6741056 1.7529738 -15.413532 6.2882705 7.2541933 -0.70902044 9.538735 10.499246 14.956309 -7.8715687 -15.535171 4.043557 -3.7029116 -11.507341 -7.3418274 -3.8149993 21.60414 12.100456 -17.761312 0.24405119 5.009872 15.046976 0.64168286 8.056594 -9.399868 -6.0442004 7.4981546 13.387595 -6.512855 -5.778454 -1.9781979 4.2731943 -15.864272 -0.34498224 3.703169 0.5872138 -11.690323 6.221439 3.5491788 4.47121 9.682394 11.733547 3.8157835 -4.011979 7.5009465 -2.7986796 14.644959 -0.059823897 2.5996232 7.683352 -2.29602 0.60856205 3.67015 14.178983 2.5162191 2.016281 10.244808 0.76866186 6.45144 9.005751 1.3373929 -5.515187 -1.3803793 -11.586221 0.75176215 6.4731092 -1.8402556 -4.651243 4.524403 6.3881483 3.3875673 -0.9696028 -8.281416 4.856703 -8.482557 -3.324082 -5.2090416 5.61468 0.8947393 8.042606 4.7412 5.2314324 2.7513666 -6.7548246 6.1268525 6.6112866 5.3466797 -2.08967 -9.729276 -8.970815 -5.3407125 4.763067 -4.837526 0.7284795 -3.06231 -6.591843 -1.3845313 1.771591 -10.513031 -7.9610696 5.443853 2.2210214 -3.059016 0.88280356 -0.8355005 5.064368 1.3189399 -4.521446 2.3169954 2.8186862 -4.8982553 -3.037024 -3.465493 -3.0171952 -1.9770429 -0.83646655 -0.98106265 1.096372 6.799371 -3.9148521 -0.021370485 -7.44711 0.50174546 10.290797 10.730475 -2.23384 -3.275066 0.16736627 -2.6423297 -3.1507134 -16.290096 -0.83999753 -3.9513056 6.841191 2.932345 -4.071607 -6.4907336 -4.4207115 7.591287 4.0121903 10.958432 2.3978198 16.214054 -1.4055866 -3.2378218 -20.910717 1.6635882 -3.278562 1.7289336 10.708006	Ajugamarin G1 is a diterpene lactone isolated from the whole plant of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide.
122391267	-0.97037494 2.6228275 1.5616895 0.67484766 0.32806534 -8.951138 1.3538449 -0.54957485 4.688342 2.0310814 -0.85102504 -2.8171232 -3.6119473 3.0893476 1.514166 -0.54532075 2.0242398 -3.099497 -9.672645 4.795773 -2.8324351 -6.1391816 -5.1677957 -2.659078 -3.7698221 2.210137 0.97564584 2.1519034 1.171138 -2.1364286 0.44037315 -0.26467183 1.8881692 4.243876 6.990732 -0.20757902 -1.9275687 3.8716238 0.631242 0.66033614 -5.0718355 0.63441294 -1.1441584 1.2380588 -1.7129344 0.4965132 -0.3021369 2.7576122 -1.1726598 7.961324 2.499649 -0.84558135 3.5751164 0.24324387 6.1860547 0.42489734 -1.9914556 3.9403481 -1.0667862 -0.62697893 2.064366 -3.094113 1.1563332 2.4803832 -2.8052616 0.14148575 1.0745025 2.1257584 -1.2172337 -3.6716566 0.726296 2.1404839 -3.910503 1.2179426 0.6737201 -2.5736005 -6.0206184 3.9327343 -0.4533387 0.573874 -2.6575177 -3.2346325 -2.4496114 1.5667334 1.3912497 -0.6589722 4.125149 1.1274325 1.8709352 -0.6536798 -0.21129468 -0.102259606 -0.963273 1.2741457 -0.52563286 -1.6675658 3.4205658 1.1787524 0.11509152 -1.4665631 3.7298145 0.47427955 -5.323394 0.13338263 4.579266 1.0904018 0.5448212 2.39667 0.9006938 1.3176657 -1.9277253 2.3930452 1.6737033 -0.98540115 5.232957 -4.3973017 -0.8958856 2.000005 4.422311 3.3966446 4.0000606 0.6068105 -4.828893 -1.6301216 1.3481683 -7.270742 5.7818303 3.173839 -4.642154 3.2753305 0.18467304 1.7710928 -4.619577 5.719653 9.135576 1.2610112 2.388954 -1.6968566 6.3085675 4.97002 -3.2665014 0.29414997 3.0538204 1.8183311 8.611357 -1.9603671 -3.826475 5.87943 -5.4968395 0.91453123 3.6074681 1.6206198 -4.3099127 1.6081979 -0.14861156 1.8338048 7.6381636 2.9505584 7.3441563 -2.0641522 -6.4255614 0.54298735 -3.2076554 -0.6932124 2.2141953 -1.467878 11.005526 2.7812543 -3.3807526 -0.67842984 2.9776707 4.178863 3.1015458 -1.0261747 -1.210555 1.1489626 5.2685504 4.6631336 -1.1966082 0.25803244 -3.8697655 0.149633 -3.604294 -0.1883225 1.2865934 -1.8797696 1.7400198 -3.7406003 1.1634022 -0.8125051 3.758805 2.3194792 0.36048767 2.3063757 -0.36513972 3.613085 1.0117917 1.1376951 1.0568565 0.53389317 0.543519 -0.41881147 2.8056097 4.786863 1.8356982 -0.6776199 -0.77009416 0.17218584 0.0470905 3.188282 1.4861534 -0.2662893 -3.1832778 -0.7100425 -1.4355694 3.4773972 -1.023164 0.44499105 2.1164162 -3.418413 -0.5200211 -0.974573 -0.23419665 4.098347 -2.2681055 -4.7273555 -4.5562167 0.6426618 1.8387439 1.2253222 0.4790277 0.40666568 0.6539506 1.7698989 -0.96647817 0.073322 4.542676 0.018329747 -4.919992 -2.1201463 -1.6164093 -1.7795004 -1.6741782 -0.083121456 3.6039321 1.0088327 0.20355158 -3.113378 -1.5400767 -0.9679416 1.721697 2.1330345 -2.6006975 3.755185 2.7970476 4.2046075 -0.21269691 -6.828246 -2.6727214 2.1783502 -3.572451 -2.42386 1.1782335 -0.0015134141 0.57247996 -1.1019999 3.9392073 1.7700514 3.744905 -0.025375016 -0.21724148 0.4301443 0.9040597 0.12948136 5.941571 5.901712 -0.010584967 -2.5280035 1.7430688 2.1213157 0.6580497 -1.4922338 -0.15674472 -0.69238913 4.3439775 -3.9154963 -2.537812 -2.2932024 4.6643715 1.6221951 2.1103008 -3.1439624 7.444483 -0.707924 0.49333355 -6.569454 -0.6445361 -1.4777206 3.7708077 1.9640886	6-thio-beta-D-galactose is a thiosugar that is beta-D-galactopyranose in which the hydroxy group at position 6 is replaced by a sulfanyl group. It is a thiosugar, a thiol and a monosaccharide derivative.
50994837	-0.4781188 11.110025 1.6268554 -7.174055 1.2817272 -21.898142 -9.753286 3.6897426 -0.88814604 5.3496547 16.82672 -13.359562 3.6069443 16.892067 11.675367 -3.4359066 7.5185146 -1.1376197 -27.509628 13.836426 -7.302908 -12.302359 -2.3660777 -15.079518 -6.231773 -1.0782015 3.333313 18.316492 -5.3639894 -7.7127895 0.5056558 -2.6983933 5.0182185 8.476387 10.539641 5.3400183 2.561736 8.868456 3.1014707 -0.99604875 -6.8475814 7.173035 -0.9533139 -9.481691 0.7825922 -5.6423693 9.053804 -4.3400707 0.66719764 13.193575 14.644139 -0.65065646 5.3080955 4.5498776 3.8457463 0.83579785 -10.370767 -1.2431295 -5.8635297 -1.6018819 -3.5833428 -2.780598 -4.829281 6.6280003 -3.5266109 0.9630594 2.4913146 -0.17227614 1.5642784 -0.13021083 5.25852 2.9889314 -7.424674 5.9101114 -4.8654613 -7.17118 -21.142948 19.130363 9.658106 14.03062 -2.4493306 -9.374575 -2.1292076 0.8547799 2.2206545 -4.1925955 -2.9046009 -3.3646805 17.053797 -6.8891144 -2.6954498 -9.74349 2.290989 3.6586335 2.6837146 -2.8793507 7.1622143 -0.8427825 -9.07894 -1.4101247 4.229789 -8.38547 -14.466768 -3.5842938 6.6587067 6.7095356 0.18648858 -12.099852 4.4382987 3.1259382 -6.260436 -3.7686987 -7.8259406 -5.256926 15.676119 -7.041331 0.6627778 5.231808 6.7496953 10.532829 9.688657 -1.8548524 -7.827955 -5.338777 14.458402 -21.688095 14.840622 12.340261 -8.994369 5.9780474 4.603144 0.2886111 -16.450935 6.56985 19.791405 10.469576 -0.8222987 -7.9580126 10.169827 14.555986 -5.212897 0.9759898 -0.82158303 5.70844 24.360071 -17.854113 -5.8161535 7.8112497 -11.052788 3.090621 15.030437 -3.84577 -21.153152 5.28082 -3.018679 6.634289 11.423727 5.2995663 12.026674 -13.41359 -13.557145 2.3328297 -3.396074 -4.323522 15.32194 -4.912393 26.646042 13.843987 -10.147727 -5.467628 4.6409173 10.4589205 9.984829 -0.84290296 2.3639817 -2.077393 12.134378 4.7937546 -9.335196 1.8785353 5.644313 -1.841134 -18.058983 -5.258877 6.0528364 -4.4096503 -10.730777 -0.9282469 -3.4026983 0.48338643 10.946791 1.4539766 4.5936627 1.2118933 -5.003835 2.626854 10.326828 -3.4045959 1.0334893 0.80519587 1.9219352 -11.645084 5.702999 8.6862335 2.1550162 -1.6419153 -2.0595233 -3.476902 9.63283 5.7122836 -2.4925733 6.670671 0.8518098 -3.2833526 5.17815 5.0479746 -3.2838404 2.3136587 3.565165 -6.7861114 4.175991 -7.548609 -12.823805 1.9716873 -11.0140915 -1.8243358 3.615454 0.41086102 4.1271667 -2.5324976 7.1706424 16.465004 3.7369077 -6.0237455 -6.845578 -1.025401 0.97684765 -1.583984 -7.9764304 -6.8153076 -1.6113478 -6.051119 -2.4932005 -1.9345492 4.3887973 -0.61948836 1.7132823 -3.922337 -5.4384484 3.5934572 1.7768259 11.322124 2.2779446 1.3779955 -3.7748594 1.3807678 3.5397363 -13.005469 -2.1314845 -6.791191 -4.2914424 -10.485264 -8.698202 1.3937833 -9.515327 -0.64704907 2.6280055 4.598388 3.8711967 4.1338367 3.4390647 -5.610047 2.0325844 13.697397 15.638677 1.5254745 4.5838513 5.634527 6.863352 1.1816832 -13.795946 -9.032973 -9.566431 10.493579 9.60294 -6.590585 7.0584393 -4.6723094 11.901837 4.007331 3.3570592 0.66970617 15.824543 -2.5704434 5.2294774 -10.639772 1.4509947 -3.7332873 6.712558 9.11937	Robustaside F is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and the positions 2 and 6 are substituted by [(2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy residues. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, an enoate ester, a monosaccharide derivative, a polyphenol and an aromatic ether.
91666433	7.932047 14.709697 6.055797 -15.727143 4.5701613 -11.837643 -7.7461486 13.15841 -11.8386345 10.146458 17.606834 -15.650024 5.6722283 -7.0222154 -2.3466568 -11.044354 1.1169436 13.072803 -22.425224 0.8581835 -12.160029 -8.694782 -0.0069791973 -27.133259 -8.471231 15.193325 2.4141057 20.55756 -14.691366 -15.114195 0.673889 -12.178096 -4.6789017 13.653847 18.721172 13.443339 -7.653136 30.56661 -3.7819643 15.520843 -5.918663 -18.02187 -2.6958954 -8.690762 -23.33299 1.1709164 -2.8590214 6.64703 -3.6076732 12.356232 19.484148 8.669668 14.312663 12.788591 11.999038 -16.467445 3.0794456 -3.530806 -1.5447555 -8.547878 -2.543429 -22.58381 3.5176957 27.337023 11.418251 2.255551 1.9088812 -4.531797 11.683171 -5.4628034 0.8920752 -1.6065707 -13.471833 12.299813 -5.1087723 2.606537 -6.7489457 13.997395 4.808562 4.939891 -14.459165 -4.864675 0.0051325858 15.5015335 4.6079063 -0.63888663 7.239005 8.579356 27.636919 -15.129288 5.0939345 13.47112 13.990334 -1.6714172 -1.7462142 -2.039837 7.7708917 -2.4856231 13.105596 14.35499 12.825048 10.718047 -11.597569 -1.8622495 -21.013823 9.635004 4.067933 -1.293349 7.704291 22.9766 -12.254314 7.981469 -20.797176 -3.537263 3.718704 2.412397 -7.186154 8.537244 13.305942 19.370695 27.782888 5.159111 -13.02077 -1.5455278 12.152664 -36.428234 20.43556 26.341429 2.4032218 20.086266 26.13312 -14.943583 -11.090764 12.400148 18.419027 -5.3975406 9.657089 6.271526 31.297113 4.0985665 -12.211022 0.90494514 -0.2721389 11.416497 25.334402 -35.203114 -8.603219 26.676197 -19.995533 3.294618 7.041112 0.99622786 -17.141 5.0674267 -10.822966 7.808314 13.688383 25.166567 34.692703 -5.240099 -25.90789 5.646309 -14.22899 -16.122885 19.232668 -0.8938468 14.343777 21.46243 -15.617894 15.952268 10.530289 20.463896 -2.4867587 3.1636693 -5.5380154 -2.3306832 32.218746 12.251267 -23.35252 -26.524687 3.5048075 4.0060916 -11.085126 3.3926444 16.139332 10.079298 -4.411061 1.6830351 10.662961 17.862118 5.2500963 30.540607 -3.4860742 -1.7800095 -1.5930774 2.8632596 6.548149 14.321871 8.960215 3.9297101 -16.59916 -2.9901521 8.815795 10.327108 4.5124426 -13.473146 2.3098183 0.42513615 2.1303546 4.849966 -10.810047 -2.1115222 11.752605 -20.317617 1.1197784 -1.5196922 -12.884954 -5.601246 21.86461 -5.9503574 -8.143409 15.94926 -14.280295 11.337124 -39.789745 5.3032336 -12.340569 1.2369214 -13.499776 13.271307 3.1866603 6.494368 -12.313713 -14.12145 4.0364947 2.7950065 27.830877 -1.8085284 -11.265242 -0.8057222 0.040877912 -3.6861362 7.747439 -7.489403 7.7387877 6.0309677 4.758181 -4.480662 -7.720607 18.886293 15.643837 -1.3359226 -1.4402157 1.4976717 3.7932467 -6.419027 15.608271 -16.64827 -14.631342 -10.659957 6.841019 -13.487605 -2.312894 -10.995019 15.173209 -0.72018313 2.7342348 -11.1464405 17.95679 -9.175958 -11.31481 -6.189798 6.9480076 4.0594425 4.7894197 26.069881 -8.4876175 -11.781334 16.230566 -7.4823523 -9.923992 -0.61341166 -9.374035 -3.8172617 20.471844 9.959752 5.2517824 -7.2824097 14.365849 10.503556 20.395433 5.1883054 14.249446 -2.037417 10.979873 -14.923504 8.924006 1.4118937 8.42358 12.254098	N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as capryloyl (octanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
126843470	7.242758 16.199028 -4.937498 -9.985605 -8.25647 -11.324695 -12.750777 6.5298204 -4.3709645 15.437595 8.365664 -18.267328 -3.7641935 7.095773 -2.6984038 -13.152053 11.59935 0.39494202 -17.200039 3.6140008 -10.272425 -20.851667 -15.716536 -10.751396 -9.741732 18.595293 3.3454232 19.4719 -3.7887723 -20.73676 -8.52814 -11.56098 2.4354475 17.399733 12.863275 1.078418 -6.455404 17.22206 -3.4429755 14.8139715 -11.901442 -3.775182 10.859955 -8.905195 -15.3221035 -0.29880568 -1.2395239 -3.2787971 -8.903454 5.3185277 13.444202 -6.775689 14.481524 14.140148 10.164674 11.705549 7.205627 -3.0495875 -7.867327 -2.3049378 14.101239 -11.515325 -6.785582 13.625203 -4.579959 -8.636473 9.756224 13.207471 3.9460852 -7.4016447 1.9319603 10.969721 -23.33406 -9.866814 -0.811816 -8.331875 -6.6123734 9.007753 8.225321 13.220038 -0.9331828 -17.016336 -4.202345 11.842421 6.211892 -1.0618008 2.1147122 8.308662 8.509031 -10.456716 -6.7775 8.472979 1.0021808 -1.7636917 -11.265606 11.078489 2.6505194 0.25687563 -7.225355 -5.978065 7.1308737 -20.139345 -18.618963 -8.556415 3.2494683 2.7462196 0.40497577 -14.388476 -1.257271 19.403105 -8.110227 3.177085 -14.441412 -4.8441644 14.047083 -3.2323158 9.583983 -7.671381 7.4185495 14.440586 15.371846 -6.433435 -13.581599 -5.5232334 8.750813 -21.442865 22.496494 10.620456 -1.7785187 14.009121 14.403917 -9.204618 -13.52927 3.714752 24.023531 8.435179 9.801946 5.1749487 30.856377 14.360598 -7.591738 -4.482531 -2.8067007 16.23498 10.777992 -17.778694 -8.861712 13.423795 -10.317971 5.1387596 0.7942911 2.2778971 -28.244595 -6.69092 -3.6564643 -2.9708533 23.119118 13.28015 18.241394 -13.797886 -21.58598 8.708032 -9.342169 -12.199988 0.15101281 -14.740436 18.590147 10.020025 -13.483213 3.5778873 -3.4108913 3.3720062 8.073183 2.3842816 2.4630294 -8.516824 6.3778214 17.014574 0.1394113 -2.457589 8.191197 -0.16113381 -16.805725 -5.531908 13.433487 -6.6372066 -17.849693 14.899028 7.2934446 11.134163 24.654144 20.07783 1.5014285 -3.5205257 -10.629261 6.7445254 14.908972 5.7842503 5.728088 -3.7664316 -11.562224 -8.611965 7.8179374 21.322763 -4.8185806 -2.7828312 9.519301 -0.00096099824 6.508506 11.290729 1.1446887 11.8882265 7.0093927 -12.527549 19.446411 -2.869077 -11.401141 -11.366557 2.735987 5.163151 11.891351 -11.944554 -12.6052885 9.73313 -24.426277 -10.179401 6.151246 -3.9314196 -6.942789 -4.448748 1.7643602 4.7173357 -5.6263633 -17.577778 8.757136 9.1739 22.54444 -5.427431 1.3886845 -9.057141 7.087436 -0.5749712 -17.20448 3.3081937 -0.51212084 -16.205444 5.175963 12.773241 -1.8328782 -4.7344723 23.851572 6.589813 -15.044937 7.884519 0.74082196 10.0241165 22.035105 -10.821777 -1.9998451 -17.380657 0.964015 -17.365688 -6.1196966 6.478727 -6.070534 4.335475 2.0927396 -3.2898505 12.36013 -7.9612546 -11.072708 10.537043 15.800552 20.2875 11.842088 0.23161358 4.372309 0.22513421 -12.267405 -12.760571 -15.151806 -4.5780377 -1.7879877 -7.699308 11.298022 -10.0695715 -6.6504226 -0.22590843 16.099277 -6.501164 21.216513 -2.092481 21.776031 1.5138203 -2.653707 -21.604067 10.844905 0.6252433 15.174688 16.27028	15,17(3)-seco-F430-17(3)-acid(6-) is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of 15,17(3)-seco-F430-17(3)-acid; major species at pH 7.3. It is a hexacarboxylic acid anion and a cyclic tetrapyrrole anion. It is a conjugate base of a 15,17(3)-seco-F430-17(3)-acid.
132282484	3.6670458 4.5333405 2.9048126 -7.2930512 0.43276483 -9.313842 -2.6487207 5.030222 -1.3917319 5.2479057 5.780492 -6.843463 -1.3095858 0.32410374 0.13197485 -2.7401347 1.6256807 3.483342 -15.424075 3.0511255 -6.7278132 -9.426928 -3.6178 -13.866367 -6.4989114 8.244806 1.7347108 12.4269905 -4.6673884 -5.9153256 0.7709009 -5.037772 0.036579464 7.3221016 13.57194 5.3154783 -5.4876647 15.732424 -3.1084228 5.9663696 -5.7901373 -7.3888416 0.48828593 -0.9095218 -7.912384 0.018033698 -2.1182005 2.6432 -1.0601028 10.24636 8.922017 0.9272363 8.109554 3.881454 7.903402 -5.7176037 -0.6630483 2.4901266 -0.021276504 -2.3701735 -0.44541 -9.675955 -0.6283915 13.341797 4.151243 -0.715709 0.39483458 0.8586036 4.050551 -7.064486 0.8700743 -0.086413994 -7.904135 6.501432 -2.0051472 -1.8377328 -7.191598 9.398654 1.740664 3.0830336 -10.768608 -4.546492 -0.06953561 6.784808 3.7907314 -2.101321 3.0201077 2.1703792 12.5522175 -6.5581512 1.5609604 6.0320697 5.8822303 -0.8476603 -1.545959 -2.682879 2.9541867 -1.2642106 4.2652526 4.9889007 8.133676 2.6202276 -7.6403723 -1.6455427 -3.9557135 7.371387 0.12121704 -0.8020191 3.872934 10.345982 -6.813977 6.322214 -5.876456 -1.9937061 7.400289 -4.3185053 -2.9823568 4.937015 8.998837 10.474798 13.733473 3.1627812 -8.031208 -2.346516 5.7786016 -20.924162 11.102983 11.192539 -4.4732037 7.6218376 9.142043 -7.202028 -9.037589 8.417556 11.844438 -0.31199372 7.1257057 1.4956588 15.137249 4.745585 -7.5449514 1.5594015 0.67699045 5.6771164 14.651579 -15.190969 -7.860513 15.812351 -10.563102 1.1440101 4.5968127 1.825366 -7.5736017 1.9953907 -5.087829 5.133279 9.79791 11.562905 17.892632 -2.7954874 -15.036511 3.1238217 -6.8154874 -6.440497 7.5574536 0.08294092 11.785816 12.832735 -7.779336 5.995977 5.8332486 11.450991 -0.016851343 0.4047534 -2.886739 -1.057095 15.122058 7.6636224 -10.680409 -10.768449 -0.65469533 1.6136714 -8.305867 1.0083497 6.070131 2.306425 -2.6383133 -2.091251 4.7883444 7.968365 5.1487675 13.847113 -1.4492263 0.4463539 -0.38839263 4.822209 2.4175892 5.8790045 6.1809254 3.0159898 -6.2432094 -0.123601206 5.648573 7.5217547 3.3909502 -8.242415 0.23730126 -0.8191053 -0.2651811 1.9449803 -3.3821325 -1.6323262 1.8786418 -10.562957 0.06408644 0.86531866 -5.5759277 -3.0497673 7.019698 -4.5787554 -2.7175434 5.506406 -5.688424 6.364106 -17.248203 -0.43050304 -7.5131583 0.46561798 -3.8607962 7.1107645 0.5551098 2.651256 -3.4199543 -3.0512247 -1.0444115 -0.16095093 13.581943 -0.80234027 -7.9312305 -2.2735202 -1.9286872 -4.0655913 1.2793822 -2.4298663 5.567414 4.5860558 2.492963 -2.6137655 -3.9183 5.4153214 7.2034755 0.24710935 -2.7588456 4.0958176 2.829501 -0.3267165 6.934249 -11.929548 -7.7038255 -3.6116946 -1.9420795 -6.3306136 -0.95850486 -4.350465 4.4691358 -1.2377563 3.4606743 -5.331114 9.427861 -3.143566 -5.5648527 -3.0635118 2.5551448 2.3503726 3.9529483 13.592088 -2.9414222 -6.2305284 6.5709143 -2.8366525 -5.5534506 -1.8420415 -2.6425743 -2.7810233 8.126999 0.16241145 -0.88394856 -2.7061567 9.202902 6.610128 7.0772557 -0.16576785 9.91527 -0.3573146 3.7569115 -10.241454 4.617164 -1.5942448 5.8032866 6.3709683	Oscr#33(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#33, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#33.
439903	-0.87062556 1.6116732 -0.40110248 -2.9231443 -0.055470984 -2.9549181 0.03424062 2.107852 -1.0371797 1.9056528 1.581355 -2.4715586 0.56111854 -2.1633263 -0.04418671 -2.5184605 0.7018939 -0.48826295 -3.9372654 1.4283402 -2.1159713 -3.362564 -1.5542934 -4.8811626 -0.8168401 1.8018613 2.4236007 2.6544995 -1.8055232 -3.7301185 -0.64386135 -1.9062579 0.7632158 3.562501 1.4280823 3.2407386 -0.6199179 4.706225 0.5974326 3.9221072 -1.620421 -0.11836538 -0.1248115 -0.8632164 -4.0428233 0.29573756 -0.35498375 1.3386024 -0.9902379 3.244838 2.5200648 0.9231623 2.0304983 3.178618 2.6465364 -1.2612047 1.2500159 0.3813574 0.51249194 -1.5843233 0.69514716 -2.3232331 2.0804741 2.7807174 -1.2852293 0.7268717 1.6761924 0.066535324 0.9700198 0.11093891 1.1448854 1.3575325 -3.3166285 1.0746784 -1.0995629 -1.2431408 -2.3893676 0.483074 1.0496998 1.0138264 -3.2521033 -2.8813002 -1.4074266 2.563098 2.0445333 -1.4642105 -0.42232367 1.4599148 3.112094 -1.1837403 -0.5566286 2.1843698 1.309058 2.6894245 0.040752575 -0.32343984 1.4955184 -1.0729111 0.093008906 0.61514306 1.7192683 0.52760434 -2.3712547 -1.2164881 -1.9668013 0.67396617 -1.5675552 -0.30574983 0.6499601 3.586337 -2.3569148 0.5523291 -3.3291886 -0.54142314 0.87081563 -1.3498855 0.5943123 2.4048016 0.24686821 3.8207285 2.1719763 0.763712 -1.8145111 -0.8434119 0.9842138 -3.8234491 3.5969028 3.2791824 -0.62042665 2.8305109 3.3961663 -0.25928468 -3.2571445 2.6649563 2.8413 -0.60521394 0.03653189 0.5510968 7.85824 1.6218308 -1.4153448 -0.56764466 0.017899573 3.4440808 4.270223 -6.6517754 -1.968006 3.6572485 -3.3140163 0.75892544 0.7776616 -0.4507193 -3.0623333 1.9635868 -0.5914316 0.12658732 4.197736 3.303878 5.5813813 -1.4691584 -5.7047734 0.21264108 -2.0706315 -2.6759262 2.238525 -1.7953607 3.8103228 3.3373108 -3.799114 1.6596404 0.9407077 2.568469 1.1757014 0.9818543 -0.42291427 -0.9037392 5.920699 4.260704 -4.060756 -4.2755966 1.8135586 -0.9692919 -2.7702665 1.9174048 2.741101 1.999033 -1.9855311 0.39773467 1.0680932 2.2356887 2.8751442 3.7435598 0.3622728 -0.6648741 -0.9432234 0.6457547 2.269178 2.2045817 1.7718735 -0.32841232 -3.3359246 -0.8329809 1.1370628 3.4083707 -1.3930898 -1.9951606 1.6327009 0.9558072 0.92470825 1.5819557 -0.326158 0.68265647 1.1233777 -2.8905349 2.316258 0.3122214 -3.4440172 -1.2669476 2.8850176 0.18655913 -0.30617312 3.8369303 -3.2632318 2.8739402 -4.586284 0.93634486 -1.1074694 3.0573297 -2.2196748 1.993211 -0.61916864 0.74137044 -3.4950674 -2.415775 0.7430912 1.3165174 2.6965735 -0.0021220185 -1.8251473 -0.20992869 1.1450542 0.9360658 0.24909881 -0.6310261 0.9784072 -1.3612726 1.1193736 -0.874566 -2.0596519 1.2428614 3.9886732 0.22162634 -0.565529 0.85553265 -1.074758 -0.8765631 3.2391772 -2.1242297 -0.93631554 -1.8438486 0.7084263 -3.8256505 -0.8527025 -1.0729232 0.21073145 0.50265616 1.4567982 -0.04027608 3.1871526 -2.4261668 -1.8308133 0.122587375 2.8997834 2.8247895 1.5612127 1.4136928 -1.9340329 -1.0167814 0.50890625 -0.5044692 -3.2364476 1.1016967 0.90361285 -0.69299245 3.1128426 -0.5792062 0.43986532 0.4835123 3.0413342 0.28999153 5.4079785 -1.1120834 2.7288086 -0.38429385 0.028770253 -4.3898473 1.3335143 0.1698978 3.5846014 2.2469094	5-acetamidopentanoic acid is a member of the class of acetamides that is the acetyl derivative of 5-aminopentanoic acid. It has a role as a metabolite. It derives from a 5-aminopentanoic acid. It is a conjugate acid of a 5-acetamidopentanoate.
5281699	-3.472324 1.8139775 -1.9586457 -2.521881 0.42848638 -8.847425 -5.1645746 2.3675861 0.560197 0.9934354 8.730746 -9.678461 0.28309858 13.665325 8.690314 0.04173681 6.6348953 -0.0461648 -13.389494 5.9953775 -3.5700433 -6.821875 1.4066806 -6.0239544 2.5824184 -1.1984246 -1.1138155 9.035994 -3.0692613 -1.8476439 -0.08081794 -0.94425464 5.1084824 4.1676245 1.0970154 4.4077883 0.13822728 2.282627 1.8419574 -2.4687877 -0.70833564 1.6895282 -1.7250674 -8.252521 3.659112 -2.8708186 8.87929 -4.78092 3.1235588 8.788621 6.406179 -0.25409946 2.896657 4.8361998 -1.9622961 3.0567935 -7.1560926 -4.531091 -3.347632 -1.981393 -3.989714 -3.4415305 -2.2909532 1.7536433 -0.565877 -1.9267434 1.4682187 2.5635433 -1.7293224 5.727701 4.37326 -2.6204395 -0.5639645 1.6350833 -3.18305 -5.447949 -7.656339 12.368261 9.041993 8.123392 0.67150855 -5.592332 -0.38800538 -0.20991394 1.5934201 -1.0448093 -1.3246889 -3.4329772 11.368742 -4.528036 -1.647268 -7.605704 -0.46548855 -0.36234516 3.0511644 1.3169396 2.139887 0.38162684 -5.1025186 0.5533401 -0.12741855 -8.8125725 -8.648532 -2.543553 6.117116 2.2204895 -0.35822552 -5.008302 3.0313177 -2.3790078 -5.9389534 -1.272309 -2.9450898 -0.12776566 8.362831 -4.6129932 0.93847 -2.4284513 2.9934008 8.393569 5.263802 0.7408839 -5.8415437 -3.1374352 8.700386 -7.1412873 5.293496 5.740916 -6.563538 2.2986152 2.759976 1.7930924 -8.688922 0.25983086 11.582067 6.4948707 -2.185168 -4.354114 4.31525 9.046095 -4.122669 -2.9582403 -2.810418 6.05316 11.181173 -7.0583086 -1.4566923 0.42752987 -6.6056304 0.51588666 9.397743 -3.3054116 -15.838484 3.5572479 -4.8392644 4.188115 6.954846 1.2745333 -0.26676 -8.706551 -3.470315 0.6180527 -1.6493331 -3.8931682 11.1565695 -3.8771212 12.225928 5.2297807 -1.9814267 -5.292907 0.5295227 3.2000246 7.041141 -3.0758085 1.785767 -0.65736175 4.6978035 1.082213 -4.6814766 3.7837994 4.3583913 -2.794993 -9.782625 -3.9321356 4.267486 -2.9328127 -6.143601 4.044148 -0.20031515 2.0709364 5.2077503 -1.377349 1.28583 0.88469553 -7.822823 -0.38558954 4.1987376 -2.9359193 -2.1730485 -2.6657128 2.0358756 -8.789686 2.9733331 3.459727 -1.1713319 -0.89419806 -1.718167 -1.9796944 4.986492 2.3612134 -2.7342658 6.535904 -0.18757644 -0.59427506 4.2232475 1.0058466 -1.300391 5.6003623 -1.6121526 -4.5093107 2.008748 -8.491362 -5.630678 -1.665802 -5.959732 -2.162519 8.566676 -3.2664213 1.9140209 -6.2024465 4.503472 9.685308 2.509302 -2.2676508 -5.1092024 -0.29125866 -2.782033 1.2383714 -0.6054364 -3.578984 0.8056114 -6.411195 -5.4081783 -0.13991192 2.8083205 -1.7530452 3.7385097 -0.9838938 -2.66844 1.9746373 0.6509047 6.257603 4.2022657 1.0439863 -4.100107 -1.1735921 2.528609 -7.0492606 1.9344257 -6.5936093 -0.65616333 -6.533199 -5.6695604 5.398 -7.96068 0.09824386 -0.6343363 1.0351045 0.7470058 5.919909 5.052764 -3.491193 -0.62053144 11.85855 10.093398 -1.8190615 5.2134633 5.6187735 3.1786263 -1.4008408 -10.064154 -7.118571 -6.189342 6.6699195 6.740823 -6.163718 4.0279713 0.024492636 8.316736 2.2330427 0.4512951 0.81314915 7.881406 -2.1836114 2.6783776 -4.882273 2.6410344 -3.0834851 3.0101206 4.223395	Tamarixetin is a monomethoxyflavone that is quercetin methylated at position O-4'. Isolated from Cyperus teneriffae. It has a role as a metabolite and an antioxidant. It is a 7-hydroxyflavonol, a monomethoxyflavone and a tetrahydroxyflavone. It derives from a quercetin.
49852361	1.1605438 12.57362 0.3536181 -4.218739 6.0844474 -17.442938 -5.7944617 9.420016 5.1432085 6.30916 5.513343 -14.00608 -4.0875683 7.0743604 2.2040272 -3.5875795 2.105658 -2.4428341 -23.592905 8.5412855 -10.772224 -10.103903 -12.734507 -7.878183 -8.8046255 2.7948241 -1.8351002 7.969863 -1.8431249 -11.427209 2.8923488 0.7241601 3.5103874 7.2148695 12.823247 2.061687 -1.2530419 11.546132 3.641915 0.62030303 -8.277507 1.9790497 -4.15626 -2.0161128 -11.573751 -0.09448216 1.8190663 2.843653 -0.89344734 9.053916 9.622089 -1.2539932 5.3570457 5.91448 8.308859 -3.6013498 0.97045565 -2.147208 -4.7678413 -8.198225 -0.07513893 -6.4966993 8.486253 6.409729 -7.591625 1.911247 3.6202428 3.2945464 0.3354618 3.310814 1.0794824 3.655699 -11.32421 2.836489 -3.6186032 1.5623101 -10.0789585 8.248837 3.1583772 7.4621577 -6.8649197 -6.876168 -0.2016338 7.8055253 1.8516505 -1.9435376 7.6750717 5.1910157 9.552009 -6.6707444 -3.89913 -1.8411546 1.4482375 1.3673538 -4.352107 -0.8143127 5.8605194 -2.6957977 -0.31113872 0.557586 5.1075377 3.3138325 -9.496036 -0.932835 2.890984 -2.7444997 4.2864027 -0.7914757 1.7118647 10.431687 -8.668567 -0.46939424 -6.539469 -2.8328092 11.826765 -4.049976 1.5718558 3.5058823 11.298984 8.783348 10.466258 -1.5128561 -18.746721 -1.1560603 7.608043 -12.728913 20.653698 9.737561 -3.6481755 9.192646 7.9761987 1.3624876 -10.505909 13.418081 19.07695 1.4072108 2.7902713 -1.4483733 18.198448 10.060471 -0.1554263 -2.8081908 4.2315106 8.804634 17.904158 -11.174186 -6.578323 18.568737 -16.143387 2.153083 11.880294 0.45979458 -15.001143 1.127401 -4.35418 5.493413 16.454157 12.073487 14.075034 -6.593138 -9.431312 -1.6269121 -13.646335 -6.144811 4.8770857 -10.985674 24.822573 7.0182233 -5.7018623 -0.7993586 3.1446893 2.5655892 11.526099 -5.7187805 2.2588751 -2.7719889 12.917119 3.6950812 -1.3821994 -4.154775 -0.1654169 -1.2607923 -3.9051392 -4.961633 12.183227 0.53286695 -1.4447104 -3.702344 2.269075 -1.7193503 15.534719 4.8920636 0.75218487 -2.4897685 -5.185845 4.4668493 -1.444083 -2.029261 0.57287425 -3.0181274 -3.9878547 -6.270229 6.698746 10.4936905 3.4474504 1.2063366 2.5994735 -4.1833644 7.254124 8.351851 2.419175 3.452169 -0.4163106 4.834643 -0.20893854 9.418277 -1.5535451 4.8694196 4.955271 -2.91089 -1.4668386 -10.127162 -5.8126383 4.947523 -11.778867 -6.7945795 -5.3984547 -3.2364666 0.5057601 -1.3378562 -1.2215842 7.6839566 -4.309266 -2.009366 -0.40186223 4.025017 11.754182 -0.71218705 -2.7915514 -3.2736137 2.3117914 -4.681369 -3.1339417 -0.909557 6.9213095 -2.5847971 1.1104693 -5.0009065 -3.0118165 -2.0778637 8.426772 5.5984592 2.4642894 1.6916758 -0.31298667 7.4810457 2.0735655 -16.63983 -3.2689388 -2.849892 -3.367592 -6.5595756 -0.29220837 1.6574749 4.4687195 -2.6619809 4.3846555 3.642531 3.391301 -1.12436 -1.6527094 5.2986684 7.6693563 -0.58106667 15.760504 3.62175 1.5140752 -7.479856 -0.9745861 2.2475014 0.41588873 -6.9255633 -1.1315193 -1.23572 7.7022233 -9.573043 0.44324788 -4.3185015 4.8835416 -5.514079 9.527295 -2.4653342 10.127814 -5.7510858 2.2632158 -10.688962 -1.9562116 2.7156086 2.333531 5.1982107	(3-aminopropyl)(L-aspartyl-1-amino)phosphoryl-5'-adenosine is an organic phosphoramidate that is 5'-O-[amino(3-aminopropoxy)phosphoryl]adenosine in which the nitrogen of the phosphoramidite is acylated by a (2S)-2-amino-3-carboxypropanoyl group. It is an organic phosphoramidate and a nucleotide-amino acid. It derives from an adenosine 5'-monophosphate.
46931124	2.6999922 9.38918 4.2265553 -11.745479 3.440947 -16.370455 -3.3280792 8.331973 -3.8967772 5.436534 7.2014933 -14.694836 -2.6323042 -3.6777477 -1.649725 -6.77311 -1.556467 4.1471934 -21.708973 3.331212 -12.165174 -12.437448 -3.4623125 -21.98413 -6.682579 13.211268 2.346817 12.0068245 -8.317256 -10.699243 2.197355 -7.552714 0.32615778 13.477032 15.651605 10.090774 -9.463018 23.804136 -2.4409142 12.4388 -8.888973 -12.171325 -1.5919756 -2.7976215 -15.77515 -0.46235895 -4.525774 7.5154734 -2.052051 18.71737 12.955875 5.26465 11.707538 8.613149 13.845072 -8.815767 2.4767044 2.1818602 -0.11505689 -5.0236917 -1.274032 -19.373186 4.479357 20.535286 5.4839 1.5727793 1.1214912 -0.43352407 3.3489146 -4.697464 -0.26686972 -0.42675632 -11.054648 9.779125 -4.034806 -2.7314494 -8.1914 12.221449 1.0918282 4.300741 -14.674385 -7.4242363 -0.8501712 12.679395 6.393821 -3.1506717 8.39519 6.774347 20.39006 -9.224174 3.4180932 8.42476 6.3788137 0.5644227 1.5367405 -2.0965843 4.904302 1.241913 7.188524 9.934362 11.231495 6.6417766 -12.413334 -1.5438219 -7.850616 8.317675 0.37419653 3.5710275 4.3211927 14.927994 -10.303022 9.089609 -10.085523 -3.410482 7.8910656 -6.495036 -3.783332 9.360022 13.30694 17.057163 19.942244 7.407807 -15.650728 -3.5001988 7.861329 -27.277887 17.025923 19.668514 -3.7428007 11.780358 16.780443 -7.3672786 -10.386188 12.880795 19.04698 -2.4005835 7.8418236 3.0828555 26.930706 2.8371868 -12.689653 0.79855466 2.981356 9.343981 25.280895 -25.697939 -10.639034 21.420942 -16.337326 3.4647474 8.826841 0.80025804 -12.334841 6.1180058 -7.925146 7.5619206 16.551874 17.983448 28.505138 -3.4858425 -22.5821 3.229952 -11.662037 -11.832742 13.3014345 0.4219124 21.748974 15.8892355 -11.118749 10.473336 9.071983 18.03542 0.9933729 -0.032786503 -5.1849675 -0.780622 26.30523 14.291533 -21.605341 -21.781284 -1.5310286 2.3633645 -12.628151 3.7782662 12.330699 5.9321294 -1.4352939 -2.478612 9.319113 13.528886 7.6412234 20.515614 -3.4071896 0.8727205 -0.7473091 4.29816 2.3174598 11.771783 8.411051 1.6553745 -10.344959 -1.745842 7.512984 11.438319 3.5944443 -11.926394 0.5797227 2.133501 0.15968727 4.518611 -4.5730925 -2.80936 4.769857 -14.2571535 -0.5074004 3.773415 -13.008578 -3.035832 14.567249 -7.9860454 -6.051131 7.671181 -8.366177 10.435557 -27.937172 -0.8574578 -11.221659 2.1914246 -9.248255 13.045468 -0.28609324 3.8483884 -8.771573 -6.1499524 1.1244546 1.2487257 20.363256 1.6137133 -11.557307 0.054734036 -2.382261 -6.2199216 4.001408 -3.831555 9.54627 5.096826 4.585568 -7.218153 -7.299769 9.678154 11.110933 0.1747508 -4.237325 6.75568 4.6525955 -1.2583464 10.054883 -16.735836 -11.960938 -4.4578447 0.2806353 -10.580171 -0.3203222 -6.029322 8.749766 -1.9110112 4.2867265 -7.9016047 16.019783 -6.071503 -7.632977 -5.2811995 2.3328798 4.393733 8.097374 21.275578 -7.550281 -8.75815 12.679656 -3.1094031 -7.5310836 -2.7584932 -1.9092783 -3.2202234 17.966764 2.7624536 -0.37566912 -1.9127686 14.678395 9.431261 15.98066 0.21077253 17.027637 -2.3498626 5.6512265 -17.99204 6.8194733 -2.9279912 10.706916 9.416235	1-O-(alpha-D-glucopyranuronosyl)-N-tetradecanoyldihydrosphingosine is a glycodihydroceramide having an alpha-D-glucuronic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It derives from a D-glucopyranuronic acid.
91972191	7.277329 65.64714 20.099516 -32.602383 4.7485447 -101.08599 -2.6922698 29.174093 20.38147 27.060472 26.047337 -52.08651 -31.178152 12.316109 5.7394876 -19.464235 17.654512 -2.0278702 -131.22067 53.815483 -54.398827 -79.84032 -45.919567 -69.07952 -47.68875 38.583675 14.736982 61.488594 -20.04521 -44.878006 15.230755 -32.2199 -0.523288 58.55136 92.202614 25.223188 -31.74408 96.93229 -9.649077 25.471178 -59.259827 -8.316405 -7.7581477 -14.974778 -62.239666 -6.111301 -12.181883 36.17586 -15.357979 98.14151 63.809387 4.4594946 55.194607 28.397615 71.75359 -22.103207 -0.029173791 34.76732 -19.810856 -25.57879 14.182674 -76.6876 20.186247 92.04833 -0.6382552 1.7062346 22.132633 6.4670076 20.692863 -26.389526 -3.1024513 17.040897 -65.97319 44.3128 -5.695232 -11.505406 -67.006195 70.41789 3.8903644 26.391615 -65.6919 -37.79013 -13.13998 35.909824 29.429073 -20.353874 54.60564 27.735964 87.65786 -34.517097 5.906721 15.755593 17.351149 8.030654 -7.100513 -7.3284125 45.957302 -1.6745982 21.627174 11.289856 64.10803 18.024223 -74.653435 -16.591394 -3.0180366 27.894814 -1.6422226 11.777252 17.084913 62.699547 -50.430862 30.226343 -21.2151 -7.9296694 64.638245 -33.065292 -28.415854 33.353153 66.14008 57.591152 73.39582 29.442541 -88.43082 -17.246983 39.619667 -121.30062 90.129456 83.95037 -40.88246 55.81372 49.381424 -4.112329 -72.105415 81.15399 117.29838 -1.4744545 38.775528 2.2766755 117.45185 47.904587 -51.295532 0.46870866 8.026798 40.4109 126.777985 -98.19061 -41.905567 105.155075 -73.26362 17.293295 46.162178 20.885777 -72.91747 21.038372 -18.319239 44.326595 103.043076 89.14453 127.497475 -24.229877 -102.79383 8.013406 -64.158905 -30.35901 44.501537 -13.503485 137.21306 54.091377 -63.611626 27.146809 47.89406 78.126205 30.286129 -9.68437 -25.424862 2.738597 116.08702 72.53635 -57.010147 -56.256367 -31.198765 5.0278997 -62.285366 12.445843 43.42204 11.245498 3.521425 -20.465498 41.544117 31.828417 40.671505 79.816475 5.8612356 15.762728 2.0680883 34.06133 26.37259 30.578949 20.092636 9.877983 -32.35441 -9.415591 45.054665 66.80511 37.586487 -27.240274 0.71668696 -0.26518315 6.844695 45.49177 3.352887 -13.748571 -11.062975 -42.952824 -15.433064 26.520275 -40.336548 -4.8920717 63.512848 -31.783577 -25.177454 17.645796 -22.90635 63.567524 -95.707405 -31.257437 -57.17799 24.721972 -16.513525 45.428318 7.6085167 26.321806 -14.76612 -18.636553 4.1554737 1.8601347 90.21035 0.048387934 -72.53418 -28.611069 -10.43589 -13.815808 10.015434 -18.409767 59.57113 10.81447 3.296248 -38.159252 -25.45259 15.59652 44.48401 11.100369 -26.864109 29.026728 25.914497 21.288048 26.07412 -86.63791 -44.262016 5.2666836 -21.277878 -46.20495 12.954535 -20.949476 40.423172 -18.398817 30.593132 -12.218212 63.35981 -29.485096 -11.712391 -4.474556 5.9617124 -0.025942095 71.11265 97.006226 -28.23171 -55.639267 47.59901 5.720105 -12.152736 -17.051085 -9.065025 -2.3720002 68.93653 -20.73228 -14.565745 -21.999943 62.17505 18.460373 51.748013 -27.448559 95.66385 -18.11417 22.565653 -95.45921 2.1276932 -17.332102 50.76721 45.052258	Galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A is a lipid A where the free primary hydroxy group of lipid A has a branched heptasaccharide attached. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a galactosyl-glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-).
25200497	0.34614727 2.567529 3.3260696 -7.5644174 -0.33799732 -8.486068 -1.1077473 3.6224334 -3.5591261 2.8305793 5.20161 -5.0473156 1.0000361 -4.555616 -1.9850653 -5.0431743 -2.2623608 -0.72080564 -5.1238503 3.14224 -8.807449 -7.0794168 -5.9473486 -8.462433 -1.8057599 5.507728 5.555455 3.7267013 -3.2535174 -8.166259 -2.7442403 -6.8952703 -0.03627282 7.06799 3.6514275 3.6888423 -1.7824062 6.301682 1.8325578 10.354763 -3.0431743 -4.491159 0.3127479 1.9323347 -7.60445 1.5055605 1.0676545 1.3338083 -3.991874 4.6951513 7.787472 0.8820964 3.522817 5.5261416 5.9689865 -1.3276093 5.2558074 0.18203674 -1.8788804 -1.0408672 -0.06983554 -3.2546318 4.1924767 3.8440876 -4.254314 2.7349157 3.0400887 0.46726626 0.88024294 -0.21328542 2.0708609 4.843574 -6.44154 -0.621594 -5.467485 -0.6497466 -4.938801 -3.433027 -0.9759718 3.8140442 -6.902725 -5.2626934 -2.9293368 3.988017 3.8756557 -3.5017526 -0.7530214 6.0560255 0.4722767 2.435495 -1.1440687 3.7231033 -0.74354106 4.4782586 -2.9215183 0.9101079 1.2341489 -1.9245013 -2.7192006 0.80376935 2.5113354 2.716919 -3.6281602 -3.2782571 -2.0919278 -2.2860305 -1.7233874 -1.7548989 -0.7092884 5.9982586 -4.978078 -3.4914532 -5.3428683 1.7867744 1.6737298 -2.0087135 1.9331129 1.6668987 3.353914 3.889951 5.204158 -1.1974331 -3.572752 -2.5209773 2.364935 -6.154101 8.580976 7.840079 -0.5649625 2.36677 8.021802 0.33551908 -4.8679643 5.582528 3.569098 -0.9618793 -0.74847144 -1.644888 11.654099 0.029938847 -0.5714119 -2.2984593 3.1737456 8.579844 8.296838 -7.1933355 0.7971255 5.2390866 -4.121542 1.0895855 0.656095 1.35822 -5.066975 0.08389984 0.23828986 -1.3258914 5.656858 3.5814607 5.8881803 -2.0916524 -10.84244 2.376915 -2.49597 -6.581183 2.5222774 -8.503172 6.8897257 4.1314435 -6.748431 3.0070724 -1.8998427 3.698315 0.7052365 0.5982148 1.014647 -3.1487217 9.69247 6.9046106 -5.5377035 -10.990056 7.5520945 -0.17898297 -3.6915548 3.8831332 4.0121117 1.533063 -4.612236 0.84673613 3.3354602 6.1907973 7.2481685 8.319746 0.2985015 -3.633393 -6.1986804 1.4559227 1.5307746 3.0695183 2.7002969 -2.3789535 -6.634525 -2.4644318 2.5101972 5.9470763 -2.5920844 -2.6958015 4.2830186 3.1319036 3.9284666 4.030715 -1.2472141 -0.022426642 0.22079134 -1.493108 3.9010735 2.208373 -8.225529 -1.8599515 2.8261456 1.3978987 0.9545145 5.0989733 -3.9730527 3.2120147 -9.282727 0.052340627 -0.28193167 1.5589446 -6.5779843 3.818792 -0.8057685 2.778611 -7.6341414 -4.0419693 4.127551 1.2761793 5.1389017 -1.3224334 0.20100409 2.1381037 5.9402595 1.1437167 -0.89287055 -2.981214 2.6744423 -4.383503 0.50065684 0.7715061 -5.217511 3.3449516 7.752648 2.8318155 -0.48166668 3.6644523 -2.8924105 -0.28315708 7.9278436 -5.6098332 2.025088 -2.3129723 3.735183 -5.733814 -0.86725235 -1.7042829 1.6969389 2.4376423 3.9474466 2.823499 9.363326 -3.1066914 -2.3825426 1.1263078 6.7616367 7.1095247 7.302708 -1.8082092 1.1546388 0.09335199 -3.7967906 -2.797901 -4.509244 0.04760924 -2.86898 0.13119891 6.9898925 0.9606237 0.44868433 0.9560584 4.4308915 -1.2812779 13.620132 1.0471345 4.6204433 -3.416804 -1.288479 -6.031222 0.2308685 1.134967 7.4470763 1.7470045	S-methyl glutathione(1-) is an S-substituted glutathione(1-) resulting from the protonation of the primary amino group and the deprotonation of both of the carboxy groups of S-methyl glutathione. The major microspecies at pH 7.3. It is a S-substituted glutathione(1-) and a methyl sulfide. It derives from a glutathionate(1-). It is a conjugate base of a S-methylglutathione zwitterion.
49859713	7.9178295 23.671022 5.2990694 -10.292424 7.3763 -26.458437 -5.5620637 17.457697 0.28696674 16.8061 20.441319 -18.233704 1.5070429 8.111885 5.8118296 -10.533895 9.038553 4.2541747 -39.30353 13.916898 -20.486368 -18.322998 -18.03676 -23.834873 -18.40997 11.938614 4.764982 24.530363 -10.89064 -17.265203 0.4726669 -3.3801968 2.3068097 19.006392 26.10442 12.152369 1.7738878 27.05707 -0.71232605 7.3370566 -11.772669 -6.423466 -5.997176 -9.155675 -25.552408 1.1936234 6.067399 2.1954498 -3.3943346 13.420211 24.854624 3.1057703 16.975067 15.223095 20.187746 -10.528814 2.2841423 -1.0348833 -7.2233815 -15.926727 3.9082594 -19.464344 10.843183 25.769642 -0.9457181 -0.4900787 5.3882856 0.7908341 8.446897 -0.7691231 1.9555606 5.4623685 -23.493849 12.2018175 -1.4332826 4.6779237 -18.455051 14.713533 7.796604 7.0765443 -12.085115 -9.087897 0.77630967 15.7511015 3.0043087 -2.627742 12.95321 7.0026765 24.238386 -16.21645 -2.4137526 2.2638147 13.443788 1.7082889 -6.418017 -1.9946514 14.496048 -2.2254708 9.41113 7.858579 13.361167 11.504752 -15.468223 -2.054147 -7.2272267 2.4612434 2.5204332 1.0998411 11.132175 27.523325 -20.842741 -0.58712804 -18.925304 -5.2314234 13.052119 -2.323171 -6.483227 6.1680264 17.703697 20.47042 26.568914 0.7704498 -25.485023 -0.029257502 15.928249 -33.901524 33.312744 23.27477 -5.399076 26.965277 20.952343 -5.299209 -20.114632 21.239023 31.91739 -2.7773254 11.052414 1.6224822 35.259575 17.714443 -5.391482 -4.4385433 6.191904 19.579437 33.7241 -33.60783 -10.649319 33.441513 -30.382647 4.0675898 16.687935 -0.7412069 -29.479605 6.4157033 -10.994767 8.045565 21.420399 27.514126 34.523727 -13.413496 -21.567757 4.261991 -24.934162 -14.050631 15.108765 -9.433227 31.934557 19.312302 -18.119095 2.867018 8.660614 17.209913 11.25877 -4.6900835 0.36811998 -5.5003915 33.276134 11.397387 -9.93972 -10.439934 1.9423059 -0.9112011 -9.364883 -1.3802081 21.194145 4.7877617 -3.754944 -5.2390866 6.390685 4.310525 16.248848 20.22531 2.2378807 -6.0235977 -3.7940872 10.587274 4.9852724 0.95655996 1.9463671 -0.045667768 -10.4904995 -9.878279 14.469207 16.361404 4.837055 -2.1560776 2.7233782 -5.477013 12.598283 11.810863 0.8204919 5.7600884 5.47313 -4.3504486 2.986959 9.608528 -7.9839816 5.180702 18.286531 -4.8469324 -6.6994214 -2.4378388 -12.233982 11.381413 -29.315842 -6.9626923 -10.970459 0.76113683 -2.5414588 3.0693727 1.4809382 13.277734 -9.420162 -8.699898 0.056100927 2.364852 25.71832 -4.7709417 -7.895847 -6.951109 3.9905245 -1.8403677 0.66841525 -6.690676 12.5526705 1.5533264 1.8047388 -10.036362 -6.867867 7.1847095 19.479925 7.397011 4.2646356 2.5378053 -0.02947621 4.763431 10.36585 -24.607845 -11.862705 -6.851305 -1.1230164 -13.119689 -6.7316236 -5.633401 9.522612 -3.2705648 11.4073305 -2.022201 14.887072 -8.495354 -4.539474 3.1978948 12.82584 -0.77782536 20.164564 15.559491 -5.731115 -13.904284 6.286171 -1.8575363 -3.2717998 -4.187413 -10.691494 0.08165416 18.134895 -4.8443837 1.1286337 -8.883727 14.210263 0.579607 18.442749 -2.7086272 18.522083 -5.6525445 5.950622 -19.65193 1.7165241 8.692606 8.179579 9.704308	(11Z,14Z)-icosadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z)-icosadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an (11Z,14Z)-icosadienoic acid. It is a conjugate acid of an (11Z,14Z)-icosadienoyl-CoA(4-).
27455	0.24246092 0.086554825 -0.17517409 0.066809654 -0.47464508 -7.109421 -1.6479764 3.1263077 1.0321506 3.8920918 7.2350903 -4.139169 -2.9190774 1.5070947 3.4353592 -5.813247 -2.9013855 -1.2712947 -6.2893624 2.4830658 -7.3270283 -2.9042783 -1.480725 -1.0998266 -0.35711607 -1.8281453 0.041064948 0.28177524 -6.178175 -0.7967558 -4.2533455 -2.7782364 -1.0538933 3.8312073 0.30121845 2.4182973 -2.6728122 2.4380703 -2.0658677 0.19643569 -1.307942 -1.8394191 1.5386744 3.09499 -2.2055862 2.6324925 5.6475368 -3.1464922 -6.0180583 1.9364703 3.930028 1.1199527 5.522563 4.562942 -0.8343906 3.8216255 -3.6615095 0.43896213 -3.3953128 -1.8646764 4.799111 -0.32533178 -1.3384687 -3.4136984 -3.7016096 0.96813786 2.9744287 2.8426936 0.5564939 -0.14992464 2.5854924 -3.2366402 -1.2910868 -1.8761127 -2.9519236 -4.6241765 -3.8179317 2.4204593 5.8845425 4.855207 2.1355674 -4.1498127 -4.4868855 0.9161529 -0.6570928 -1.5068816 -3.6696143 4.9420857 2.9197388 2.952433 0.4332084 0.36635047 -5.648075 1.7605753 -2.27077 2.7124233 8.604422 -2.354186 -1.8068544 2.8852844 -3.8547707 1.0042845 -4.776452 2.37586 -0.24166402 -1.4710659 -1.9487488 -3.1395948 2.7907474 -0.14117883 -10.093423 0.98894364 2.8588307 -1.5412191 3.4392192 3.2130566 0.57002044 -2.394281 -1.8682575 6.19933 6.4988604 -2.0546274 -5.507119 -5.8032265 1.7426533 -0.3030321 4.474817 -1.6122003 1.9769614 2.366754 1.2181318 -2.0780258 0.7095302 1.6669978 -0.19356295 -0.5400295 8.213774 -3.152834 2.0788066 1.9966128 -3.5836852 -0.33011004 -0.092025876 -0.56601614 6.921505 1.7148342 -2.6067438 4.62046 2.7666867 -1.788761 2.960279 -3.7199755 0.98289293 -5.2337465 1.1746806 1.0217446 2.6772792 -2.0399437 -0.15459332 2.8009338 0.07684487 0.8871318 -4.6835933 3.773116 1.9209902 -4.2705417 2.45005 -0.49551338 -4.8005714 -1.0360941 5.316417 2.4377189 2.7482967 -0.4125771 0.15688008 1.5638943 5.6919503 6.9447665 2.1852798 -1.3557818 -0.65418357 6.6806793 -2.5005894 -1.0418423 -0.58928967 1.4229496 -0.19578055 2.8982868 3.1215117 0.9603746 3.9294662 6.8114257 2.8980284 3.4268177 -4.909788 -2.7297907 5.1391635 0.47508106 -2.40706 -1.1751789 -4.353336 -7.962435 6.778197 7.461999 0.8467854 2.1901312 0.36387438 1.6061494 3.7506413 6.2452617 -4.9264936 0.49147356 -2.7162366 1.9453766 2.1217701 -2.2255602 0.6583303 -2.3715847 -2.835482 -0.51380926 -2.3253982 -2.1345956 -3.6473246 1.9467206 0.022470307 -6.203956 2.5741277 1.1731461 2.5044732 -0.1446479 0.5452137 5.964549 -0.11284825 3.899284 0.7955679 -0.7368122 2.1746476 -0.6984257 -0.9133242 -1.562986 2.3895094 -3.1623378 -2.1843421 0.30354142 -0.41380852 1.7180269 6.0873218 -0.11808397 -1.2811794 -0.39225745 -0.3908052 3.2811184 2.2523007 0.23313841 -4.453067 -0.5415616 -0.13224772 -2.824193 2.4821658 -1.121778 2.9295073 -1.7937143 2.9004912 2.3585508 -0.35789698 -3.3133576 -0.4098581 3.9379034 1.3803518 4.286829 3.0694766 -1.0051588 2.4947255 8.313221 6.095904 -0.2928694 5.078848 -1.9587348 2.3188012 -2.0844223 -2.2196953 -2.8860867 -4.984787 2.755505 9.45409 -5.8842583 3.9079642 -0.9167746 4.726385 2.201669 9.780944 -2.5463188 4.4990206 -2.350475 -0.46206498 -2.5700917 -3.1874409 1.7281277 6.8263373 0.86183673	Ammonium nickel sulfate is a nickel coordination entity comprising ammonium, nickel and sulfate in which the ratio of ammonium to iron(2+) to sulfate ions is 2:1:2. It is an ammonium salt, a metal sulfate and a nickel coordination entity. It contains a nickel(2+).
443380	4.2935715 4.7047973 -0.96211004 -5.890514 -3.7691119 -3.1075008 -2.8099172 1.0523032 -2.361081 4.323128 5.7100267 -4.7128954 -0.80039144 2.1085021 -1.6623194 -0.27839813 6.3517733 -0.5802934 -6.582301 6.6435595 -6.846314 -5.062884 -7.201115 -5.8390865 -6.774358 1.619184 1.8189522 11.72134 -2.6361587 -4.8065605 1.7677345 0.77728486 -0.5192917 7.73729 8.4701185 1.4735689 -1.2242146 7.8868628 -0.5188382 2.754663 -7.274291 2.3282015 6.673434 -1.2869201 -3.632903 -1.5992017 2.4530654 -1.1505089 -5.1663737 5.848335 7.5196457 -0.68520796 1.3819048 1.4490774 2.960409 4.3935575 1.3513702 5.428958 -1.8136777 -2.8491936 3.9655416 -6.672307 1.2288008 10.14395 -3.0009775 2.7474725 2.957635 -1.1274523 5.219375 0.8258737 -1.4280438 4.6123734 -4.8125563 -0.8514754 -0.9228745 -3.5821896 -3.5053153 9.777844 2.7981203 6.010346 -8.478568 -4.9714704 -1.4268098 6.7134824 5.6452494 -8.087284 0.6965258 0.15134582 15.455149 -2.8092122 0.45141774 -1.1756068 -2.720144 5.6728415 -3.270114 4.6293983 -0.80489796 -3.4707673 -2.8725858 0.9548019 4.6032043 -5.166208 -7.6931753 -3.2138572 1.2735655 1.5625225 -6.1430445 -6.165352 -5.2678127 10.012339 -5.1931925 -0.15684569 -1.2306455 2.404865 4.9188757 -4.5818143 0.30666286 2.7508485 3.6727316 7.158947 1.5128537 1.9961333 -5.9192233 -2.4201791 6.079557 -10.875748 12.650529 6.033826 -2.529432 6.452966 6.9625306 1.0669233 -12.480211 9.40187 10.202775 2.1439576 2.6806755 2.48608 13.142134 4.003974 -4.2301173 0.4852834 0.016380072 5.3325753 5.4421635 -10.148232 -5.978679 10.995577 -3.9740674 3.0228078 -1.7463892 1.2334307 -3.480272 3.1652792 2.200841 0.24019188 8.384266 6.3270745 9.241217 -3.734954 -10.892908 -1.7092291 -8.15449 -4.165801 -3.6535637 -6.9178023 12.833609 5.3184943 -5.722667 0.47842115 0.31779826 3.3098319 3.9612246 -0.85952574 -2.897726 -2.836514 6.004926 7.6064115 -6.524928 -3.6688359 1.1043534 1.5279621 -6.97686 2.8180761 5.567112 2.305926 -0.66525173 0.8862411 1.2768245 3.3628368 7.9911103 7.0585923 5.800587 -4.9172163 -0.9456213 0.46226478 5.0026875 1.3462756 2.450422 2.511704 -2.840869 1.1439556 3.6634257 8.467888 2.268092 1.8391892 2.6321754 1.7538664 -0.5426368 7.7165337 -0.16622505 -3.025901 -1.4118723 -3.708351 5.2689185 2.5819795 -4.5564094 -4.6526885 3.10477 3.6301968 4.9991746 0.7172251 -6.2760863 1.2612519 -5.9049125 -3.7426527 -3.2678921 2.337884 -3.1663582 5.9170485 -2.7091405 0.5602 0.13292071 -2.8940725 1.9163836 4.8618746 3.2143393 1.4827245 -3.071448 -4.266633 -1.2149866 -1.7221802 -3.2810435 -0.3831265 -3.1289108 -3.0728953 1.781177 2.0510507 -5.4080987 -1.6124645 5.0726314 1.7255281 3.7450187 2.3363981 -2.452082 4.274555 5.4623537 -7.500201 1.1911311 -2.3851652 -4.390397 -1.5412197 -2.6642663 -1.5429885 -1.2758389 -3.5004668 1.0937228 -1.5223898 6.335671 -1.8132465 -2.6641107 -0.4362288 1.1320065 4.2752733 9.811756 -0.20091505 -5.8183446 -6.28202 -2.536621 -3.788098 -8.112672 -4.3977675 -2.1809995 -0.004523009 3.9985352 -6.0627303 -4.0004644 -1.953845 6.340166 1.978815 6.168844 -3.6659982 9.813039 -2.108595 0.83537465 -11.001284 -0.41468722 -2.029541 2.8906815 8.149221	Candoxatrilat is a dicarboxylic acid monoamide obtained by formal condensation between the amino group of cis-4-aminocyclohexanecarboxylic acid and the cyclopentanecarboxylic acid group of 1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarboxylic acid. A potent inhibitor of neutral endopeptidase (NEP, neprilysin, EC 3.4.24.11), it is used as its 2,3-dihydro-1H-inden-5-yl ester prodrug in the treatment of chronic heart failure. It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor. It is a dicarboxylic acid and a dicarboxylic acid monoamide.
91857527	-1.8000526 9.896772 5.7191777 0.7441652 1.613492 -25.236584 2.268896 -1.0409964 15.825369 4.1820617 -2.1057925 -7.0532556 -11.644537 9.936182 5.882663 -2.1869528 6.2288756 -9.423645 -30.41589 13.486464 -6.3878665 -18.465841 -12.8951845 -6.3843594 -12.614237 4.0239186 2.2129357 6.37145 2.5314252 -7.3403955 1.8413824 -0.86437297 4.7182183 10.742549 21.57417 0.06382562 -5.267605 11.624173 2.9876769 0.0015961751 -15.059591 3.9910986 -2.1231377 2.1564198 -3.8569512 0.9702316 -0.4828005 7.105105 -1.1620489 25.18604 8.222716 -3.0711114 11.245772 -0.15092963 18.435596 1.190466 -4.7021003 10.624351 -3.6781063 -1.690462 5.0104537 -9.442764 0.50432754 6.758588 -6.58847 -0.9211117 3.97347 5.513653 -2.2948341 -10.742239 1.7325343 5.9595504 -9.733168 6.279538 1.9498723 -6.8132234 -18.560453 14.60786 -2.9265056 2.3940718 -9.269862 -9.5303135 -5.482892 2.7307112 5.0247498 -1.4629287 12.019354 3.137029 8.330871 -5.1790385 -1.1000307 -1.9759287 0.025643485 2.6682146 -0.68860126 -5.873448 11.222364 4.168694 0.03940174 -4.4137473 10.368638 -0.40268642 -16.4505 -0.37118384 12.244644 5.5210037 0.7969484 3.2905035 2.8627195 4.0502167 -8.117632 7.2294006 6.2795873 -3.5527754 17.753193 -11.444352 -5.6520677 5.139479 13.234313 8.679977 12.073485 2.857547 -15.197655 -4.9850955 5.57081 -23.664042 17.66588 9.467178 -15.589127 10.01068 -0.8239912 4.850203 -12.425796 16.753065 26.992987 5.867526 7.9873915 -3.3522873 16.656187 15.999326 -9.209464 1.1702783 5.2491 3.8125374 26.928215 -7.1749444 -10.482107 18.38075 -14.978046 3.1741743 12.921572 4.2334304 -11.604316 4.0768833 -1.1695024 8.967699 21.491085 11.120458 22.588243 -5.8805146 -20.854246 2.2680407 -9.121432 -1.2421082 7.0624757 -2.935678 34.786304 8.429267 -10.33623 -0.112120524 10.007282 13.149782 9.750839 -3.9054072 -2.9851828 2.8251 14.54007 13.10896 -3.0130818 0.24809939 -13.342772 2.4770765 -12.845688 -0.5335755 2.2274148 -4.837672 5.5020413 -11.19798 2.3722012 -2.6687193 8.5869875 6.589959 2.6431675 7.749165 1.3326432 10.093405 1.3831222 1.8464134 2.2138293 1.8044355 0.97270066 -1.4421552 6.5654902 14.744036 6.645511 -1.5633671 -4.0715156 0.0069598034 -0.52607995 9.841821 3.6453867 -2.3447418 -10.260792 -4.5025196 -6.928452 10.12479 -2.7289836 1.1006794 6.5607896 -9.248236 -2.8431425 -3.1812513 -0.018063352 11.277754 -3.9885197 -12.595437 -12.165898 1.661231 6.8693147 3.2828252 1.5874654 2.5014389 4.4022427 3.3352554 -4.0292883 0.8539755 14.99373 -0.07704149 -15.571516 -7.484265 -5.8124485 -4.28968 -2.5648928 -0.8816325 11.4150505 3.2197118 1.189082 -9.223451 -2.1974888 -2.7337415 3.5122826 4.4088416 -7.900351 7.428189 9.573441 12.120088 -0.50898397 -18.372755 -9.446347 4.587437 -9.806202 -6.3593354 3.4529338 0.10530408 2.3114505 -5.260376 9.824364 4.3171673 9.63026 -0.82835203 0.41329926 2.1321478 0.69126946 0.07181808 18.2824 19.105211 -0.5833398 -8.444647 8.708316 7.456798 2.5634377 -5.2142944 1.4724115 -1.063163 11.567498 -10.40062 -7.301384 -6.5481834 14.176272 4.9965525 3.5616186 -6.7383785 21.725376 -0.9674299 5.6634984 -16.16823 -2.1963432 -4.965533 9.285358 5.1781898	Alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-beta-D-Galp is a galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyraonse residue joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Galp-(1->6)-beta-D-Galp.
5280555	1.656682 6.3581095 -1.881623 -3.1512651 -0.98203045 -11.03158 -5.1810803 3.0381622 0.033909917 4.6668634 4.6957636 -5.570917 1.7464322 6.8163795 4.27343 -1.3973336 4.4682283 -0.8070049 -11.078575 7.797264 -4.355697 -8.260196 -2.906606 -7.24245 -2.7896845 -0.13625751 2.9804597 8.244795 -2.237694 -4.5472307 -0.41524333 -2.1689813 2.1661673 4.2141747 6.5366735 2.7842813 2.5850945 4.2082076 0.58799815 2.0820334 -4.353142 4.6430054 2.9821155 -2.6812606 -0.7010809 -1.9347395 3.7081213 -1.4800738 -2.6757941 6.025475 7.7934904 -0.8746288 1.9112608 1.7744256 2.4801826 0.04524958 -4.741072 0.09518039 -1.1977148 0.32110673 0.6325339 -2.3921444 -1.5365419 3.871662 -3.938939 2.4243162 0.77640826 2.5308154 -0.009799302 -1.9311811 3.082751 2.889111 -4.462568 0.54826194 -1.7627565 -4.3998156 -9.492811 8.18149 5.364586 7.275737 -1.9402004 -5.0341644 0.036791712 2.0067992 0.7868657 -3.6246338 -0.69220936 -1.6442261 7.5709615 -3.6183534 -0.21811734 -3.883158 0.5351818 2.9172757 -0.40573746 -1.6979085 2.9627848 -1.5249039 -7.1609154 -1.9411132 2.0174003 -4.2473226 -8.107538 -1.7757318 4.69512 1.8902419 -1.0621784 -4.871137 0.4780538 0.7243147 -2.6008623 -1.0593615 -2.1297534 -2.410534 7.5003185 -4.5607004 2.164896 4.114784 4.1791763 6.316077 4.1678348 -1.9035258 -4.1923995 -3.989762 6.4353104 -8.478657 7.733108 6.7705984 -4.6691427 3.1287203 3.98644 2.6808171 -8.935733 3.0580406 10.379308 3.8827596 0.39811006 -3.7445526 6.517213 7.9685507 -0.9065517 0.78475857 -0.26647407 2.632499 10.599156 -8.415067 -3.5267167 4.552028 -5.2531376 1.9571694 5.967473 -2.5865524 -9.295336 2.2433746 0.58372664 1.7389884 7.0102415 2.6685686 5.5500846 -5.708416 -7.816273 0.57182914 -1.6067481 -1.7046391 4.163334 -3.138771 12.144806 5.033006 -6.3745103 -2.9548542 1.7648135 4.466527 5.3878603 1.4844334 0.6378797 -0.033537775 5.6042533 3.8790085 -3.3537526 1.6175145 4.2457404 -1.6685381 -8.994931 -1.9653637 2.664158 -2.3727198 -5.268199 -1.8676375 -0.88697284 0.9266933 6.7804103 1.4518151 2.0619407 0.8895606 -2.3109007 2.418799 6.64404 -0.5329205 0.99020255 1.208549 -0.081942976 -6.061261 2.9117863 5.556293 1.3743674 0.017436206 2.7802904 -3.0057724 6.2348433 3.9733396 0.64261556 3.6984239 0.54632646 -1.7912083 2.624725 2.2899425 -2.8508353 -1.6847688 2.1863565 -4.734293 0.63577735 -2.167829 -7.373496 2.659378 -5.051007 -1.7381265 -1.4028878 2.008478 0.9029312 -0.7514075 4.254363 7.326849 2.2480085 -1.9947388 -2.6341424 -0.094963565 1.3075602 -0.2669161 -3.5738087 -3.887385 -2.376951 -3.423999 -2.6439905 0.84819674 1.5503147 -1.8663381 -0.13886712 -0.42715728 -3.545291 -0.8562026 3.1818478 5.435566 -1.4857426 1.5230724 -0.41513234 1.3202798 4.0898023 -6.465259 -0.018047556 -2.221583 -3.136639 -4.1794167 -4.8142204 -0.6131789 -6.2515745 -1.1376215 3.0971441 0.9341283 2.1063569 1.0115176 0.8359972 -0.5108746 0.7526358 6.9975133 5.5626273 -0.13284785 1.4615167 2.4729357 1.4147041 0.27431265 -6.4121475 -2.7274315 -1.0256302 3.9993649 3.119435 -5.3696876 1.2502146 -1.905538 4.0577154 2.8365378 1.423745 -2.0444741 7.8277555 -0.16037725 -0.18275969 -7.873836 2.8952317 -3.2723424 3.8146272 5.1513853	4-coumaroylshikimic acid is a cyclohexenecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a shikimic acid. It is a conjugate acid of a 4-coumaroylshikimate.
10416460	4.5408487 10.37864 -0.99218976 -9.393027 -0.008809984 -10.845557 -8.814065 8.195951 -3.130647 5.6570063 5.932463 -13.338475 -2.8979297 6.924931 -1.7208313 -5.587398 1.3950648 4.733074 -20.147078 5.6633782 -12.596674 -10.986367 -8.797993 -15.411584 -8.815975 11.05325 1.1778493 16.33042 -6.1300263 -8.023704 5.758208 -7.615546 -0.54916614 10.734147 15.353149 5.9551277 -4.2262726 17.055552 -6.8822184 5.7619925 -7.790741 -7.104785 3.8330886 -2.2946537 -11.468964 -5.856228 -1.945713 2.8077636 -1.3694682 14.2486925 10.562758 1.9903163 8.9632845 5.2985163 7.2381473 -5.278906 3.5483475 2.0028605 -0.61864156 -3.3329449 0.24912941 -17.144304 1.6760724 19.576115 6.241579 -0.3736373 3.5252821 1.5245049 4.215765 -3.7554338 -1.704746 0.44526765 -5.674482 7.479712 -0.8012521 -1.4328446 -2.963061 14.649892 4.2768264 7.4715633 -13.989804 -3.3006854 4.941811 10.211004 6.243353 -7.8825397 11.093828 1.092767 22.46108 -9.164053 2.6211746 4.3391256 3.381157 -3.0232506 -0.7979678 1.509967 -0.040302657 -0.0340856 2.920169 7.2284884 8.614054 1.5389622 -13.288248 -2.998622 -1.679868 9.057837 -1.243599 2.5535996 -0.17457142 10.743438 -7.9953704 5.0304346 -4.84409 -1.4445329 9.121179 -5.898869 -4.912502 3.7315817 13.701505 14.129035 13.282246 7.282207 -14.191583 -1.813771 7.5952888 -22.44358 14.856978 15.767247 -5.107214 8.866122 16.229126 -4.8188205 -12.239078 8.0205 18.202534 -2.8634787 7.7778797 6.1583047 18.611576 2.651648 -9.292954 -0.74745536 1.8791118 10.703128 14.7773 -18.791208 -6.9021754 16.413464 -13.459395 1.9278219 4.7038207 -1.2435908 -14.498651 6.7162714 -4.4886384 2.7950268 14.035585 15.5892725 16.907276 -3.1694913 -15.429543 2.8427243 -9.849789 -11.946817 7.002823 -0.2097618 16.563692 9.4158945 -6.678233 4.862901 1.7888582 12.343186 1.1909511 -2.297498 -6.5434694 -1.5859703 16.549553 11.34799 -14.444162 -13.404648 -0.44334084 3.5947297 -11.517799 1.1176463 10.863767 3.624299 -1.6331387 -0.006336704 11.307281 12.478731 6.0005894 16.732601 -4.088575 -0.56591004 -0.27968818 4.012136 1.8275319 6.0772333 7.248841 3.9639246 -4.179035 -2.630972 5.393956 10.279315 6.6854277 -6.2215056 0.06721912 -4.3133507 1.5767202 3.2607238 0.11791498 -2.0304663 2.2688203 -12.783906 -2.9891865 2.967446 -6.9310966 -3.2295277 7.9912477 -6.80385 -1.7501123 0.14691158 -5.586787 7.495668 -21.651012 -2.8767989 -9.30808 -0.09666793 -7.8654838 11.803546 -2.219252 1.7600707 1.4904575 -5.913283 5.069475 -1.1061962 15.936193 3.0197606 -6.5441604 -3.976064 -5.711821 -9.315761 -0.93934476 -2.563374 8.968643 3.7281651 3.4994364 -3.7964642 -8.19503 2.790638 12.119307 4.105856 -0.90456223 9.157976 1.4201009 0.6244571 12.120526 -13.118643 -9.695 -2.9224536 -2.8503463 -5.452354 -1.8316187 -4.234028 2.3073106 -2.3117046 3.4169817 -9.198207 12.8312 -1.9582047 -4.5762553 -5.773518 -3.1885192 2.402575 10.874484 12.843991 -3.0028572 -5.1418033 7.3700733 -5.177854 -11.762458 -3.7847989 -2.0684001 3.3341634 14.010607 -2.3290677 -10.708343 -1.4139524 14.354502 7.13199 7.4938154 0.9738391 18.352139 -5.2482643 2.550952 -19.60942 7.4504247 -5.0100803 3.4929605 11.625889	Trilobacin is a polyketide isolated from the bark of Asimina triloba. It has been shown to exhibit cytotoxicity in the NCI human tumor cell line screen. It has a role as a plant metabolite and an antineoplastic agent. It is a polyketide, a butenolide and a triol.
118981773	-2.8310716 13.599053 7.4824905 -0.358056 3.2900267 -32.871414 1.9740288 -0.07384813 19.854956 6.538333 -2.1229851 -9.301354 -17.462381 13.198999 7.918123 -4.678029 8.669036 -12.901186 -41.309216 18.90297 -9.517709 -22.979683 -18.387375 -9.09957 -16.051247 4.6766415 2.1734223 10.008228 2.3050044 -8.776905 3.614215 -2.2832227 5.192408 14.424646 29.504402 -1.0585551 -8.969693 17.739836 2.7905233 -0.4008911 -19.304861 4.04518 -4.0688286 2.3614988 -5.5253816 0.84243727 -2.068219 12.120528 -1.026319 34.95167 10.335324 -5.1103244 15.794798 0.6189991 23.378565 0.3549027 -5.6339254 13.982595 -6.1359143 -4.7122025 4.564516 -12.2951565 1.7654934 9.680311 -8.438458 -1.5710214 5.583375 6.6551213 -2.473669 -12.44488 0.9287758 8.58187 -13.91468 8.316451 0.5783353 -10.338058 -26.15408 20.621326 -2.7969944 4.4401965 -13.5659075 -11.515306 -7.818491 4.5697103 8.257294 -2.3053565 15.703109 5.3259125 13.933253 -6.8689504 -1.4478616 -1.0666598 -1.6145127 2.8174715 -2.4293182 -10.137544 12.595121 5.1965895 0.9276798 -4.203226 15.458261 0.19749995 -21.565805 -0.5237409 15.084485 7.9317 0.9304204 3.232626 3.5382593 7.297223 -11.773689 10.6607275 7.609786 -4.3112607 24.969904 -15.872991 -7.9273376 6.992332 17.121485 13.460921 17.10513 6.1896176 -21.94227 -5.1785502 8.425372 -33.744274 25.533386 12.743158 -20.373777 13.138513 0.6970552 4.1197286 -17.162865 25.90431 35.65295 8.806466 9.713268 -4.8013873 24.08252 22.124973 -15.427599 1.1593543 7.3418374 6.6290655 37.018543 -11.831727 -14.548106 27.857258 -22.502861 5.465987 17.344091 7.522954 -14.117633 5.3224416 -2.5403922 12.765848 31.177343 17.494198 32.199062 -6.941787 -29.146996 1.6197197 -13.967683 -1.384426 10.755261 -4.126203 47.72426 11.452376 -15.438685 0.4443725 13.393397 18.103945 13.258189 -6.550139 -4.8712907 1.4083838 20.748577 18.711132 -5.97215 -4.0013514 -17.989986 4.02978 -16.27343 -1.325651 3.591074 -5.711313 7.3846383 -14.545502 5.495828 -1.9238886 11.435675 10.055243 2.660751 11.427829 0.01998812 13.347039 1.6149795 2.3565927 3.683643 3.482039 1.6704195 -2.3436694 10.020769 22.158424 9.89302 -2.5171957 -6.7270036 1.388075 -1.7634758 14.31033 2.6602778 -4.337157 -13.761903 -8.553987 -9.266648 13.55101 -3.6818006 0.85293406 7.932687 -11.341928 -4.5054502 -3.699709 0.73386574 15.831677 -7.8251586 -17.415756 -17.031796 3.448042 8.742487 6.5786324 0.71618795 4.6322536 5.1896534 3.3565812 -4.5708737 2.4736948 21.117393 -0.5985509 -22.350527 -9.57446 -6.027639 -3.8322697 -0.5604219 -2.4428442 15.499818 4.3805356 2.0476527 -11.867194 -3.1299994 -2.6085472 5.5699344 5.05876 -10.647517 9.023816 12.584966 13.847251 -0.20622241 -26.867199 -11.664249 5.822516 -12.218047 -10.877711 5.1673374 -1.8469626 5.5677023 -8.422184 12.900644 7.543547 14.968902 -2.7803116 0.38700175 2.6250255 1.5474406 0.053932026 26.707186 25.346275 -1.7131335 -12.697444 11.301887 10.160652 3.1425514 -7.792998 1.7363436 -1.5636123 17.793505 -15.119455 -9.709785 -7.343633 20.077223 5.773563 6.282061 -8.02035 28.91078 -1.8180428 9.095529 -23.227161 -3.3476334 -6.2403536 13.040409 6.8389473	Beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-GalpOCH2CH2NH2 is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide consisting of two beta-D-glucosyl residues, an alpha-D-glucosyl residue and (at the reducing end) an alpha-D-galactosyl residue, all linked sequentially (1->4). It is an alpha-D-galactoside and a tetrasaccharide derivative.
7093102	1.623759 1.1626468 -1.2501876 -1.2818681 -2.9685104 -1.1539282 -3.4785738 -0.3802234 0.3172312 3.3247588 2.153086 -0.10039168 -0.6255048 4.007649 0.9390514 0.4994538 3.6403008 -0.7674156 -4.4422355 0.7541472 -1.0941972 -2.5576324 -3.4930954 -1.7020401 -3.63586 -1.3470148 0.14648932 6.9854536 0.25474653 -1.3713646 1.6375775 0.4876375 0.42997134 1.949315 5.906372 -0.6587581 0.06862232 1.8849999 -1.1161551 -2.5753565 -0.736601 1.6461954 2.562469 -1.0335791 -0.5876534 -1.8388327 1.0588559 -0.8143153 0.59566855 3.0644965 2.8152277 -3.3776128 2.9490435 0.49145848 1.680139 1.4362949 -1.3571672 1.0900209 -1.9477539 -1.5135003 2.3328874 -1.658761 0.0957836 5.644781 -1.7193699 -0.18803868 1.5013304 0.5106666 2.851366 -2.2380438 -0.6835313 2.2798712 -3.9271374 0.31357497 0.43761662 -1.2371746 -3.2667973 4.283011 2.01152 -0.5563852 -3.7127392 -0.34399915 0.047465146 2.8198295 1.350874 -3.440802 1.3534477 -3.3149352 4.759167 -2.1664746 -0.24612558 -0.52381647 0.6257503 0.4369745 -2.6768188 0.7948972 -0.042559654 -0.5559562 0.8856713 -2.3845403 2.635467 -3.287423 -2.9927826 -1.3410252 2.905287 2.4961698 -2.0199032 -2.0419936 -0.8360867 3.1467378 -1.8881679 0.22779268 -0.34997895 -1.2648559 2.9304614 -3.9905932 -1.0090944 1.9570317 3.0538912 2.7750332 0.7831725 1.3511534 1.3978603 0.5227519 2.1556215 -5.9965773 5.3318295 2.2711797 -2.4373374 2.9838595 0.48663098 0.6601292 -5.9628663 4.0450807 3.7831304 0.2761824 1.6977127 1.5365951 4.250938 4.261518 -0.7995305 -0.41053897 -0.71318614 2.586155 1.0840975 -3.9492404 -2.1244707 4.0395336 -4.205098 0.073005915 -2.302728 0.046941727 -3.0528386 2.012199 1.7327862 -1.4628257 2.1648169 2.852702 4.2144213 -2.5138805 -5.311749 -0.06625204 -1.7462518 -2.7520385 -2.4164388 -0.7252036 3.4966238 4.055359 -3.5253522 -0.4963343 0.76134056 3.9535127 0.2657823 0.60352033 -2.0994701 -1.6388971 1.2819626 4.002103 -0.4938265 0.12573014 -0.9774183 0.83437717 -3.13232 0.52343583 1.3893719 -0.314642 -1.1169277 -1.0186633 0.368222 0.0563806 2.0962079 2.3023188 1.7250677 -0.7325413 1.7183499 1.0109704 2.2611074 -0.63134575 1.2654502 3.1450138 1.6036232 1.9063329 1.0745267 3.4666886 1.2216288 0.9932247 1.043149 -1.4591283 -0.2292571 1.0690897 -0.34702492 -0.99451846 -1.102065 -2.7759724 0.94826114 1.717672 2.548934 -1.9560473 -1.5515887 -0.017446548 1.4886175 -0.45786616 -1.3963389 0.17145836 -0.7447586 -0.008095138 -2.0333352 0.31235856 -0.39401466 1.25112 -0.2907076 -0.82342625 1.3626454 0.037404537 0.90435517 1.0602522 -0.07302706 0.32841295 -3.0548615 -2.806167 -0.62904996 -0.34769157 -1.363172 0.26789424 -1.1689534 0.5594945 0.32749423 0.886177 -2.460552 -1.5903022 1.271669 0.16335064 0.99666893 1.4822236 0.43263537 0.94042635 1.9931787 -2.8780534 -0.83518565 -0.32431155 -2.859163 -0.2083998 -2.5814385 -0.6051231 -3.025511 -0.0002670437 -0.2495183 0.15790644 2.0699103 1.222958 -1.4372373 -2.2345724 0.21905576 0.90415514 2.5214953 -0.7090785 -0.23068093 -0.3763994 -1.4755945 -0.16048938 -5.0940733 1.0568714 -1.0719899 1.3365641 -0.3862394 -3.5337782 -3.661607 -1.6463369 3.4715219 2.3177865 1.18847 -1.1307199 4.556587 -0.720406 -0.9903379 -5.114727 0.050046176 -0.29031304 -0.6079515 1.7978895	(2R,4R)-rose oxide is a rose oxide in which both of the stereocentres have R configuration. It is also known as (-)-trans-rose oxide. It is an enantiomer of a (2S,4S)-rose oxide.
71581073	-0.6037041 3.239419 0.089883894 -2.7532508 -2.1037273 -5.571309 -2.8664644 1.5455167 -4.0253997 1.9463011 3.1149638 -3.012438 0.7859483 -0.023489237 0.24272667 -2.1044583 -0.899277 -0.08885215 -4.0375204 2.406871 -4.1011243 -2.0222943 -0.41380477 -4.095762 -1.1016778 -0.37421027 0.5772062 3.9053404 -1.5378621 -3.9126766 -2.2017438 -3.1289043 0.47924095 1.4596987 0.6057131 2.9645326 1.3105061 1.2721542 -0.6950699 4.14052 -2.8209472 1.5020478 1.490705 -1.0506952 -2.842292 -0.69963026 3.379778 -1.2344524 -1.9956609 0.8130808 5.7117386 0.77569425 0.9990199 1.3757344 -0.2278685 -0.30741125 0.14419428 -2.4890485 -2.3330188 0.29837504 -0.48185474 -0.62663525 0.50747675 1.756658 -1.7213993 2.8562791 0.8443657 0.15511131 0.24756943 0.8479684 0.41499445 4.6013794 -3.4893317 -0.5253935 -2.3148403 -1.5085111 -3.0975711 1.5814296 1.2088825 4.2040405 -0.1812432 -2.7000706 0.014656879 0.59184533 -0.32585388 -2.6464047 0.60696876 -0.09122734 3.1524494 1.0884683 -0.8098464 -3.2835364 -0.7949589 2.9493785 -0.7891736 2.239555 0.11766926 -0.41565073 -4.9053383 -0.8825183 -0.12969267 -1.5654994 -2.3426316 -2.6696625 0.25625303 -0.7203144 -1.6823847 -2.5435257 0.15388049 1.15872 -0.30058625 -4.3420544 -4.0548434 -0.29923716 3.0671709 -1.1243682 3.0459301 1.554062 0.30213252 2.082364 0.3468616 -1.3584887 -2.714222 -1.1205676 2.773541 -3.384403 3.2210288 4.5437055 0.9737121 -0.80368185 4.1998267 -0.09513027 -5.260322 1.7162702 2.1406572 1.5610243 -1.8504966 -2.8358657 2.3167398 0.53794694 -1.3438871 -0.13666189 -0.7851613 2.9929652 6.822132 -5.1534424 0.22185509 0.7996058 -1.1007853 1.0136071 3.2963564 -3.1147501 -6.394652 0.51390505 1.2639234 -0.033987045 2.5189826 -0.2911427 0.7609811 -3.6017992 -2.284147 0.33906806 -1.1732793 -2.6448953 0.85115004 -2.8905952 6.0848713 2.5010583 -2.4247255 -1.5299904 -1.2423824 0.44010973 2.831018 0.7822873 1.7374251 -2.9072587 3.578884 1.9158332 -3.5139039 -3.6701984 5.2366376 -0.21379723 -3.5136683 0.36472255 1.6387 0.42729473 -5.076264 2.5889356 -0.4834933 1.0525897 4.352393 1.3030825 0.73088825 -2.4677422 -3.742819 -1.0634826 3.6215684 1.2337515 -0.5180515 -0.6067827 -2.0185928 -3.896202 1.6754193 3.3757448 0.24927174 -0.53132856 2.19396 -0.3750263 4.0444565 2.3601012 0.54774594 1.7711148 -0.048201665 1.2364147 3.1896532 0.4118412 -3.3890781 0.6960333 1.0496018 -0.77665824 1.6367729 -1.9729712 -3.701366 -1.0006752 -6.1050415 0.89548486 2.633597 0.49612376 -1.9204152 0.4426037 1.8911539 5.4079237 -0.721216 -1.0838411 0.63705814 -0.54146147 -0.7721131 -1.0106373 0.058385786 -0.72459495 0.6497971 -1.110289 -1.2311786 -0.33746767 0.30492604 -2.4919677 0.29309866 0.9090023 -3.4309976 1.0050372 2.2825522 3.828843 1.0097477 -0.14825612 -2.7469676 0.45864198 2.365083 -1.776544 1.3464918 -1.9438508 -0.3994566 -2.0157566 -2.3315456 0.2507296 -2.5395617 0.1355586 -1.0787625 1.0859402 1.6897364 0.48186713 0.66022384 -1.211847 1.5227481 4.9772344 5.1985664 -2.5118146 2.0860362 1.7969428 -1.5982742 -0.8987924 -4.320322 -2.6070704 -2.7485244 2.4573662 2.2172306 -0.74328446 2.2342901 0.14628305 1.9707732 -0.44133276 4.2238626 1.0903695 2.9762444 -3.3148887 -0.08525509 -3.2448978 -0.5659853 0.40846223 2.0116096 2.2080262	(3S)-3-methyl-2-oxo-3-phenylpropanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of (3S)-3-methyl-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3S)-3-methyl-2-oxo-3-phenylpropanoic acid.
70680364	3.1301298 7.6360874 3.1060317 -14.657384 1.7812126 -9.806795 -4.85416 9.070626 -10.183182 5.340125 9.965014 -14.970316 1.0681297 -4.4854813 -2.6606815 -6.474392 -2.9891558 7.765133 -16.68222 -0.25215948 -10.894673 -7.093926 -1.1681175 -21.91078 -4.9606733 12.908596 2.7237632 14.683633 -9.729426 -9.081691 3.483589 -9.4089775 -2.7635581 10.423623 13.348464 10.845575 -8.945443 21.791048 -5.5608706 12.13035 -2.8486621 -16.348574 -1.4594724 -3.4095938 -17.517092 -0.9120356 -4.3146353 6.537655 -1.5862141 12.800431 11.917566 6.7873745 10.279647 8.979383 8.033542 -11.915448 3.7473407 -0.3782599 1.0196416 -7.050908 -3.4723604 -19.032991 4.4327707 21.286444 8.92593 1.3174769 0.9328569 -0.98990995 4.101713 -4.776513 -0.78723764 -1.1187696 -8.877484 8.579017 -4.859982 0.8250382 -3.227923 9.846537 2.548308 3.9351938 -12.804354 -1.9988191 0.7447057 13.001373 4.48316 -2.1070375 5.636924 4.6929975 21.9157 -9.662739 3.6915603 9.545366 8.517072 -2.37005 1.5208933 0.27714887 0.6623625 1.8368303 6.2945323 13.355493 9.298218 7.6138296 -8.555647 -1.728393 -12.510886 7.5928655 0.3014542 5.035964 5.9548464 14.746976 -9.552984 7.103801 -14.515184 -3.5006862 2.343017 -2.9575317 -4.3282504 8.244719 9.779569 17.699724 19.235123 7.801011 -11.030056 0.9332991 7.0361137 -24.988434 13.027977 19.838163 0.6069325 9.5886345 20.52239 -11.131283 -7.2384043 7.180391 11.155111 -6.4502473 6.451906 4.2435007 23.936155 -1.8562313 -11.663685 1.7470312 2.4099245 9.794894 18.661676 -26.766785 -8.946819 17.934662 -14.883049 1.1794082 4.621804 -1.8845252 -12.631099 6.8326344 -8.504033 4.1096377 8.336201 17.443056 24.426336 -1.9329699 -16.0155 4.260498 -9.035227 -13.69144 12.525796 2.6546292 10.505311 14.626364 -7.3547587 11.497379 4.674996 16.47377 -2.913494 0.978972 -5.5310435 -2.5274937 23.457016 11.051149 -22.932167 -24.499987 2.3269773 2.5411751 -8.65313 3.7686567 12.792214 8.524297 -3.4326751 1.1814237 9.501122 17.085102 5.420806 21.527248 -5.431281 -2.9800324 -0.15256706 2.392047 2.2202237 11.921862 9.676059 2.4145231 -9.1913595 -1.1707287 6.0145917 6.4349427 3.389392 -13.293368 1.5563593 -0.23260331 1.5970716 0.23650509 -5.4457364 -2.0824125 7.6957965 -15.156807 -0.47791362 -0.4029314 -11.396461 -2.6712015 13.899542 -6.4417815 -5.696328 9.841164 -7.930764 7.7632847 -30.176281 4.057986 -9.124607 1.4710405 -12.292388 14.706438 0.11883153 3.1357028 -10.208099 -7.689386 3.2598946 -1.1424509 17.306684 0.946782 -8.286776 0.8386102 -2.798387 -5.16568 6.572473 -5.185367 7.647799 7.3671956 2.1364913 -5.2352004 -7.8605967 13.344679 10.953937 -0.75761473 -1.5056167 5.20815 2.5957696 -7.3313713 11.047621 -10.940306 -11.702272 -5.855583 3.3474026 -9.694162 -1.8661145 -6.038323 9.469018 0.8481177 3.2501724 -9.301958 13.574222 -6.321148 -8.381871 -7.686737 0.07209027 3.8391721 3.008379 18.979326 -5.6858263 -4.9436584 11.919504 -7.4265466 -10.376531 0.49306607 -4.7113137 -1.6852494 16.636936 7.189296 0.594293 -0.067677096 12.247474 10.284202 14.642453 4.290493 11.0344305 -2.8546638 4.17894 -13.285559 7.6968436 -0.2323858 7.009903 7.825634	N-henicosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d38:1). It derives from a 15-methylhexadecasphing-4-enine and a henicosanoic acid.
10366595	-3.6803446 5.1484795 -0.2833535 -2.9285314 1.4159644 -14.366856 -8.510076 1.0458499 -2.317968 3.7962945 14.244411 -14.0164795 2.5716357 16.395922 11.55198 -0.56207454 6.3040595 -0.117867365 -17.786448 10.040278 -4.264011 -8.079526 0.65050733 -9.224932 -1.3236376 0.94064546 0.9109441 14.540355 -3.2882762 -3.610831 3.1992774 -4.2385917 6.3801622 6.9528823 3.2517776 4.401598 2.1394408 4.2289076 0.8957134 -4.2192583 -4.0225544 4.354702 -0.87251866 -9.504262 5.676958 -7.587832 10.538273 -6.6894045 3.8990614 9.410713 9.0395 -2.4151783 4.8049808 4.111177 -0.022219287 2.7728424 -10.246334 -2.327629 -2.9870808 -2.7922719 -5.1159253 -2.810919 -4.6240215 5.2966223 1.2531407 -4.6453347 2.6663558 1.3046659 0.22158875 1.2451138 4.6603146 -0.97561914 -1.2643907 2.8737652 -2.9761395 -6.309203 -12.747613 17.350483 11.075359 9.546743 2.8027258 -5.505151 -0.7127575 -1.0683857 2.1194108 -2.5502515 -3.055366 -6.503015 15.99979 -5.6997104 -1.8000767 -8.120284 0.87836236 -0.58959746 2.8949053 0.012992766 4.3361077 1.8268641 -7.00914 -0.19104382 2.4079816 -10.74727 -10.788057 -2.003448 5.31314 5.504495 0.049056657 -8.785149 5.4024277 0.018706217 -5.6692247 -1.7595867 -4.418618 -3.4515424 12.1448345 -5.8745785 0.88496184 -0.35553688 3.7248223 9.948005 8.494183 -0.32003045 -5.978558 -2.396601 13.1930895 -14.839265 9.229415 8.876445 -7.5703883 3.9018593 2.7041748 1.0518715 -12.843623 0.58405834 14.824993 8.84321 -1.0604551 -5.7316413 6.262137 12.006012 -5.7020273 0.06835597 -1.0682976 5.1556616 15.575626 -13.046971 -3.87888 2.1250045 -10.376411 2.8337939 11.463987 -3.675655 -20.522396 5.2338815 -3.0996034 5.6070776 9.03527 0.86066073 3.806755 -11.5881405 -7.424176 -0.05720494 -1.4838905 -4.6956744 14.319491 -2.6599393 15.934517 8.783037 -4.735809 -7.223905 0.50499386 5.2979727 9.736271 -3.431598 2.1146362 -2.0486085 7.064894 3.5290027 -6.0173435 4.444888 3.763868 -1.1637635 -13.141434 -6.3909154 5.8285646 -3.4873962 -7.3516517 0.7090071 0.14982232 2.3066952 5.2760744 -2.5459661 1.9968939 2.3461924 -6.6425858 1.3214378 7.7186074 -4.568764 0.8082082 -0.19658014 5.8533816 -8.788639 4.7407703 5.950538 0.9220933 -2.4389825 -3.574166 -4.553026 6.5847106 3.8268673 -2.0535395 7.1122255 1.5655025 -6.013561 4.96956 2.255592 0.036987692 4.6898017 -0.41212565 -5.676135 5.2568674 -11.087718 -10.324845 -0.29386225 -8.040225 -3.4765034 5.8771152 -3.2253244 0.9047498 -4.0584946 6.981512 13.803805 4.926674 -3.4753218 -5.036297 -0.8851696 -3.7115502 1.8124192 -3.1865025 -5.442371 -0.5424842 -7.8327703 -4.963528 -0.3351432 3.394315 -0.27968365 1.5794923 -1.318826 -4.8887525 1.5967523 1.9633344 11.231739 4.410979 2.3198948 -4.21576 -1.1357194 4.1145 -8.253297 -2.1001174 -7.830081 -2.1294718 -9.949572 -7.50114 3.480111 -11.245496 0.51220286 0.32777914 1.2650876 1.4495947 6.29605 3.0276659 -6.6946163 0.51538515 11.799282 12.839899 -1.8450441 6.7988935 8.987997 5.1864066 0.5766144 -14.588335 -6.9203854 -8.427725 10.959259 11.116378 -7.788166 4.278596 -1.0396098 11.576 2.9765954 0.007863911 1.0102818 11.522191 -2.3532033 4.6756754 -8.68377 2.5445487 -4.70239 3.7036068 8.446267	Aiphanol is a lignan that is (2R)-2,3-dihydro-1,4-benzodioxin-2-ylmethanol which is substituted by a 2-(3,5-dihydroxyphenyl)ethenyl group at position 6 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 3. It is a stilbenolignan isolated from the seeds of Aiphanes aculeata and exhibits potent inhibitory efficacy against cyclooxygenase-1 and -2 (COX-1 and COX-2). It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a stilbenoid, a lignan, an aromatic ether and a benzodioxine.
6433207	0.19450724 2.842454 -1.1826751 -1.6429858 -0.83965653 -3.3995924 -1.3360081 -0.15942408 -2.9854429 0.58794594 3.7547007 -2.9185364 1.5897162 -1.3019648 -0.29212153 -0.7293764 -0.11968468 -0.3075368 -6.120306 3.5476294 -2.8355174 -2.9166598 -1.4069445 -4.1624455 -1.626572 1.9647646 0.16860932 3.4254267 -0.9487304 -3.4786737 -2.3213062 -1.6531209 2.3534393 4.641633 2.3535252 2.985973 -1.0418015 2.4435866 2.5617473 3.050424 -1.7946274 -1.6585202 0.5974493 -0.5918154 -3.4970284 0.13475972 0.7030961 -1.7854242 -2.547301 0.910548 3.169492 1.0017048 1.4288015 2.3136053 2.842266 1.7921951 -0.7414192 -0.40826085 -0.61370444 -1.7325413 -0.60689384 -3.010397 1.8142744 5.548197 -3.029553 2.643446 1.607411 1.5825258 -1.1326927 1.0703535 2.2690306 4.401821 -2.5275629 -1.2236646 -2.2733583 0.19811188 -1.3074299 0.74174243 0.5433162 2.8433018 -2.1210697 -0.812936 0.0120087415 2.335639 1.7063715 -2.8802624 -1.8165027 1.6479642 2.5293221 0.20516692 -0.59276515 -0.14826502 0.4739262 2.7924676 -1.915347 0.81087667 -0.35877582 -1.0931808 -2.4449446 0.8350922 3.4978175 1.009728 -1.7085774 -2.1219995 -1.3190392 -0.6295673 -0.21028426 1.1519978 -0.9397426 2.372625 -0.56891304 -2.4747195 -3.0725687 -0.71044785 -2.2891848 -0.25080562 0.50506985 1.7809539 0.6589502 2.3765187 0.4321459 -1.9466383 -1.4857699 -0.723272 0.71423054 -1.9432238 4.330539 2.7259133 -1.0140605 -0.107683614 3.7502513 -1.2901276 -3.1193542 4.133621 2.8259637 0.5596421 -0.9651216 -0.010573864 4.803582 -0.08453116 1.114967 0.96961707 0.8106192 2.2470846 4.938523 -5.4777765 -2.8587036 3.581118 -1.4501432 0.6283001 0.5649626 -0.86603165 -2.1182585 0.90104204 0.54062355 1.038063 2.477586 2.0443356 0.4284994 -1.7637811 -3.2061145 0.579785 -0.6224357 -2.1523962 -0.09348913 -3.4725626 6.2272677 3.4096618 -2.3221836 0.14311936 -2.3984606 1.3126595 1.5138975 -0.39008182 0.9248608 -1.551635 5.954895 -0.13135107 -2.2753499 -2.9806783 2.8391666 -1.3476666 -3.5564647 -0.9607955 2.678029 3.1685946 -4.5265913 -0.6354727 1.764136 1.1102023 3.8313265 3.2770877 1.7873698 -2.9953587 -1.9214785 0.9105167 2.0030875 -0.8045156 1.4133162 -1.2827486 -2.3722465 -2.0237603 1.1605835 0.86001754 0.024806678 -0.7591548 1.3215657 -1.1799006 2.5318162 -0.163556 -1.2511015 2.0743861 1.9736667 -0.72836626 4.0266657 0.48575008 -3.1330447 -0.39365235 2.4503112 1.9869782 0.5027975 1.2539003 -2.3965383 2.0157106 -5.1489534 1.2292558 -1.6907114 -1.8300748 -1.0283558 1.8119955 2.4276888 3.9017134 -1.0547988 -1.5708921 0.58384144 0.9291865 2.069748 -0.48427892 -1.6354177 -0.05938366 0.84383565 -0.2907428 -0.20165724 0.7806861 -1.8174337 -2.3185399 1.0103676 -1.3046885 -3.7660224 -0.06890108 2.546751 1.6694999 -0.19247958 0.18911296 -1.2909027 0.07622847 3.678965 -1.7016802 0.66347504 -0.71059775 0.2606821 -2.1196246 -0.56183785 -1.1353449 0.6041865 -0.3260703 4.3991766 0.69501555 3.0634048 -1.3772452 -1.8028738 -0.6158574 3.5091279 3.9528866 3.1093857 -1.1110752 -0.5334528 0.6672963 -1.5735795 -2.1192968 -3.6727753 -0.6208974 -0.81858426 1.5010105 2.015479 1.0972046 0.64901894 0.007364765 1.1670614 -0.14952838 4.7280674 0.3334982 0.5874439 -2.295824 1.5484906 -1.3060842 1.699716 2.6500735 2.2782192 0.22752333	S-(1,2-dichlorovinyl)-L-cysteine is an L-alpha-amino acid that is L-cysteine in which the hydrogen attached to the sulfur is replaced by a 1,2-dichlorovinyl group. It is an organochlorine compound, a monocarboxylic acid, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid.
23616133	-0.81911 6.7879405 4.6761885 -1.2760655 -0.46991676 -15.006655 0.049341153 -1.1016437 9.251913 3.603137 0.71635556 -4.0984373 -6.8362627 6.025918 3.3695822 -1.6152967 5.523511 -5.45737 -19.223948 7.9669304 -3.2823846 -12.39707 -8.856231 -2.9047947 -7.7440095 2.1806622 1.5327514 5.111506 0.73968714 -4.8227887 1.4414998 -1.7846766 2.3151813 6.402302 13.08627 0.04159273 -3.9465694 8.182022 0.62900007 -0.54139817 -8.9869375 2.5839145 0.40640274 -0.15429491 -2.0949018 0.2263923 -0.9593239 5.402223 -0.9033176 14.417254 4.4754477 -2.6528883 6.6722193 -0.66305447 9.399456 2.4654276 -4.2977986 7.4876614 -2.3380475 -1.653147 3.5662014 -6.023748 0.46231073 6.5011783 -3.5359418 -1.5177635 2.3546584 3.2064626 -0.91555333 -6.229295 -0.5881525 3.819333 -6.2868223 3.7181273 2.0886416 -3.6705513 -9.636344 9.929648 -1.7475121 2.1815076 -4.5892835 -4.8432584 -3.349619 2.1285841 2.255301 -1.8938208 8.204123 1.8937212 7.21899 -3.3150465 1.1408691 -0.7446562 -0.640092 0.89868784 -0.6168066 -1.8681837 6.0290337 3.8160286 -0.791123 -1.7697196 6.88395 -0.7123049 -10.734131 -0.20401025 7.463944 3.9359741 0.6212803 1.6989431 0.9433014 3.5588834 -4.8432612 4.4616165 5.138593 -2.8930962 13.070641 -7.192419 -3.90043 2.256028 6.8914557 6.504297 6.5941563 2.589337 -10.517527 -1.8013767 3.7535954 -14.884013 9.814262 6.3522005 -8.361565 7.1214523 -0.80170655 3.5703778 -8.495532 10.518304 17.454638 3.568702 5.2763643 -1.475771 12.271068 9.530836 -6.2082214 1.0380597 2.8617504 2.0197475 15.486956 -6.7192845 -7.639375 11.508114 -9.332411 1.8617013 6.958166 3.449154 -8.378241 3.1379128 -0.34936863 5.878909 13.590862 8.05542 14.145866 -3.8078432 -12.090735 0.62794626 -5.6951776 -2.560941 3.4111996 -1.3629152 22.683584 4.8720164 -7.487801 0.47014606 5.9920945 8.580177 5.807413 -3.2735846 -3.466556 1.2004408 9.692214 8.1518955 -2.5461729 -0.73530143 -8.953836 0.69685125 -9.124117 0.53803587 1.742405 -2.0670366 2.968783 -5.1118937 1.9676561 -1.2154083 5.7515974 5.070701 0.844564 4.174031 1.5549235 5.896613 3.2827797 0.80662626 1.8592836 1.867076 1.2317656 -0.14503136 4.1787224 10.013287 4.674715 -1.4254304 -1.27384 0.7640678 0.9026397 6.8872046 1.7590036 -1.8257878 -6.3032017 -5.3495073 -3.6539736 4.9756145 -1.737465 1.7747425 5.151652 -4.097415 -1.5351733 -2.676997 -0.08604522 7.8929415 -3.0964856 -7.568822 -7.2881365 1.920512 4.100979 2.9771373 1.3449073 0.8284976 2.6020942 2.8390403 -2.967728 -0.7085423 8.166516 0.6686804 -10.891228 -5.208889 -2.8671558 -1.9621543 -2.7902043 -0.692424 6.660068 1.1755325 -0.95078546 -4.3261466 -1.5523709 -1.7866449 2.488535 1.9972888 -5.2608333 4.6648407 6.027537 5.8603363 -0.5696212 -10.097427 -5.1359396 3.4388766 -6.379108 -4.4169245 2.9345245 0.23940632 1.974903 -4.130225 5.676907 1.6428784 5.509835 -2.243183 1.1267582 0.6344081 -1.0328698 1.2356148 12.173758 12.525937 -0.34440976 -3.8356647 4.074625 4.7108655 0.2369822 -3.3975694 -0.2986886 0.113160014 7.1939683 -6.767302 -5.8035936 -3.0921495 9.776296 4.4788923 3.3586898 -4.677547 15.753413 -0.70990884 2.46061 -11.520855 -0.38807797 -2.6632054 7.747933 4.1057696	Trehalulose is a glycosyl glycoside prepared from alpha-D-glucopyranosyl and beta-D-fructofuranose residues. It has a role as a sweetening agent and a bacterial metabolite.
86344	-1.2481716 4.3038435 -2.2467873 -0.5257213 0.2186632 -2.3781981 -4.2658653 4.0355587 0.54010034 0.6992927 3.3847134 -7.64867 -0.03881368 8.643494 0.31563896 -2.2396822 3.0513575 2.3336549 -7.410483 2.6308222 -4.3957396 -0.07834014 -2.8686898 -2.8175676 -1.8957534 -1.7432703 -0.49862698 3.622731 -2.4382048 -4.334431 0.59344006 -0.7865475 1.5598849 3.3941882 2.872801 2.2775848 2.237265 0.903077 -0.24160534 0.2450801 0.37412226 -0.4195422 -0.7626015 -1.9468658 -4.458749 1.0867825 3.7953331 -0.8604243 2.6089 -0.70231044 3.8890915 -0.17874366 1.2595422 3.392471 -2.4839115 -3.0859163 0.33665624 -5.183262 -4.1225443 -3.593236 -0.969021 -1.1672536 1.2360342 2.313002 -1.8745292 0.22852215 -0.59822124 1.8512479 -0.31858626 2.2471461 0.33778912 -1.1173037 -2.772853 -1.3743073 -1.3715783 -0.55970377 -1.9618876 3.6165485 4.755992 4.5783277 -0.11084616 -2.3272824 1.0991986 5.435935 -2.0473683 0.1575713 3.6121876 0.4411308 5.0128217 -5.3703265 -1.8583639 -0.38350463 1.2365468 -1.4470307 -2.2056131 3.6353946 0.54860413 -0.01535508 -0.66413295 1.2186319 -2.0560074 -0.8792055 -4.624342 1.1280085 1.481502 0.0017645359 4.1460505 -0.33404422 -2.3797934 4.542762 -1.7048997 -1.6868325 -2.3821793 -3.102097 5.0609174 -2.1618342 1.5667742 2.1374438 4.9748406 4.139932 2.5598395 -1.1154675 -6.071124 0.66987723 2.8821273 -2.4698565 7.0195203 3.8469326 1.7380136 4.3776736 5.6469774 -0.05950506 -6.518553 2.6979969 8.363956 0.63705826 2.7418463 -0.8781113 4.6328263 7.0913997 -0.3692363 -1.3114271 0.93628305 4.5545344 6.3642225 -1.6974813 -2.7056086 4.9983616 -4.231143 -0.39661464 3.9197333 -0.03792095 -9.538927 0.45315102 -2.0265176 -2.859704 3.8629243 2.4420655 3.2055001 -3.5165825 -1.3754156 1.329278 -7.708866 -2.7057705 3.0737193 -7.325367 6.633984 2.285938 -1.9378918 -0.9227638 -0.089524865 0.5963224 5.374895 -1.8185672 1.5354643 -1.2136259 1.5189462 1.309878 -0.99775434 0.21496198 3.8327663 -1.2337676 -0.538499 -1.4165615 4.874906 -3.1013713 -1.9810932 3.828051 -0.011580758 -0.32994616 7.1612654 1.5116286 -0.16821624 -1.2966237 -2.168268 0.58378327 -1.6804799 -2.6536684 -0.7314132 0.13877827 3.6623054 -4.837342 0.39578837 0.6527472 -0.16503352 4.0156627 2.4865704 -3.6365094 4.5834184 2.5036702 0.61488926 3.9752305 3.6562152 4.860968 3.0187821 2.2572236 0.7224215 2.8434687 -3.2575626 -1.2248446 0.3875746 -7.580196 -3.3529413 -1.5407224 -5.2377276 -0.94187546 1.5767549 -4.845745 0.3039658 -3.7032475 -1.3879676 2.6800086 -0.11893861 -1.1816357 0.091522366 -0.44875175 1.4030663 0.31443825 1.7977545 0.23430736 0.4252814 -6.865816 -4.128608 -0.7777274 2.4217198 -0.754329 3.5436435 1.2768333 -2.337097 0.9983175 5.109251 2.170389 3.1711528 0.46634054 -3.8667266 0.119276814 2.2497697 -4.7485037 0.011169959 -3.6467278 0.7509345 -2.678558 -4.5121274 1.8376287 -2.3894715 1.1602349 -0.19449759 0.8528436 1.3498722 1.4308242 2.9780478 -1.7981708 0.29260367 4.302919 5.6572213 -1.1464936 2.3000846 0.5769999 -1.147805 -2.9928474 -3.4172857 -1.3886458 -3.4887726 1.9389907 2.735536 -1.4795702 0.06525205 -0.6622638 0.9145056 -0.79512805 2.3153596 0.5954006 5.7347703 -3.8252935 1.1724286 -2.9425812 -0.21178384 2.0754068 0.6983846 0.9022751	1-methyl-3-propyl-7H-xanthine is an oxopurine that is 1-methyl-7H-xanthine in which the hydrogen attached to the nitrogen at position 3 has been replaced by a propyl group. It has a role as a bronchodilator agent. It derives from a 1-methyl-7H-xanthine and an enprofylline.
15946636	0.34353197 0.99954766 -0.08809647 -2.9378684 0.71660316 -2.1155229 -2.2738721 2.6036527 -1.8072935 1.0505877 3.8945577 -5.5886745 2.221992 6.103219 3.124797 -1.2761793 3.0711987 0.73666894 -6.6900225 1.2838492 -2.4801724 -4.0985985 1.3784004 -5.6977196 0.8267729 1.2128931 0.119601816 5.312928 -3.0977533 -1.9949893 -0.050497532 -1.4600419 1.5730746 3.4856946 1.1621329 3.2777522 -0.69835055 3.7645237 -0.5713973 0.2229413 -1.3658893 -1.946293 0.88008356 -4.662977 -1.2746367 -0.38588485 3.5582294 -0.74559546 1.9137857 5.0972753 3.2003686 0.36822417 1.9483122 3.3302772 -0.49394885 -0.07032519 -1.9978323 -2.7728822 -0.907292 -1.0818458 -2.0441158 -3.7618086 0.0627513 3.3695118 1.5146973 -0.9150728 -0.5777803 0.73428696 -0.5257636 1.3485703 1.7734035 -0.63519657 -1.8870742 0.22405322 -1.3274735 -2.1938694 -2.324529 5.40336 4.342825 3.1356208 0.022649407 -1.5594554 0.2533585 1.5453924 0.51674104 -0.48920324 0.83374953 -1.1935863 6.335695 -2.6693125 -0.19593555 -0.15451936 1.0592295 -0.9381391 0.9224404 1.1499174 1.1051539 1.6729714 -1.5015134 1.6189071 1.2122442 -3.1162958 -4.4147053 -0.7833411 0.31580848 1.8459585 0.7719607 -1.8442489 1.7296592 0.10561235 -2.4102929 0.12821947 -2.7502763 -1.393311 2.5362697 -2.429578 1.8159223 -0.22795585 1.8652297 5.0639877 4.0448365 0.9867865 -3.1922805 -1.7398705 3.9919243 -5.8609753 3.0352588 3.078925 -0.54929435 2.3939629 4.0011253 -0.8451319 -4.9658694 -0.34283674 6.039155 2.3409376 -0.121294245 0.0689411 5.5718813 4.2210107 -3.8344731 -0.31407458 -2.2830334 2.2732496 5.652736 -6.6046796 -1.9063344 1.6540349 -4.660938 1.6900772 3.602738 -1.5140468 -8.53715 1.9004045 -2.8409593 1.6580812 3.7546885 2.8039653 2.4163666 -4.05213 -3.3181546 0.4464394 -1.5668005 -3.735195 4.9305224 -0.7487552 4.514819 4.1545873 -1.2324877 -0.3037027 0.36858642 3.4920404 2.6178284 -0.086294375 -0.08707608 -1.0720458 4.414325 2.0461452 -3.8361313 -1.3179606 2.979376 -0.33931398 -4.6912184 -1.4294766 3.6090906 -0.50614524 -3.2502217 1.6222277 0.7580299 3.2003427 2.9170537 2.9946718 -0.783787 0.06656262 -2.875249 -0.45853946 0.6659163 -0.55420744 0.46924645 -0.88458216 -0.34724128 -3.8544219 1.9430442 1.5756375 -2.0813718 -1.713737 -0.6143211 -1.2472614 2.5923476 1.3944156 -1.6287642 3.1696105 1.6893717 -2.0870605 1.3512203 -0.7159522 -1.7051423 1.5057681 1.7774644 -2.825269 -0.44617736 -1.8763322 -4.004456 0.923889 -6.551227 -0.26072705 1.9627924 -1.7974672 -0.7640912 -2.4553497 2.1137464 4.319784 0.32450402 -2.825354 -1.0397165 0.5199735 1.2717578 0.63156545 0.54191566 -0.51769286 0.49379188 -2.2573962 -0.6855667 -0.3393389 1.3239782 -0.07079229 2.2837105 -0.37503648 -1.5345851 1.9762108 1.3352653 2.5987391 0.621327 0.48065236 -1.2272464 -1.5450963 2.5179136 -3.2886596 -1.3082768 -4.2169857 0.7556619 -3.3167222 -3.3038466 1.1102209 -2.497684 0.6796619 0.55569005 -1.298018 1.4689381 2.1259375 0.49160105 -2.0433972 0.9052402 5.08359 3.0981038 -0.57673633 1.0088435 2.3304145 2.4401321 -1.382988 -4.4418273 -3.2746453 -3.2485054 2.0819955 4.7060175 -1.5118388 2.395966 -0.33743516 4.368792 1.3040121 2.2504332 1.6588945 3.8627665 -1.4339885 1.1567428 -3.8973567 2.2171926 -1.1124823 0.884789 2.4672704	4-methyl-5-pentylbenzene-1,3-diol is a resorcinol having methyl and pentyl groups at positions 4 and 5 respectively. It has a role as an antineoplastic agent.
7010590	-0.1793566 2.3867838 -0.6022222 -5.7207637 -1.1647514 -5.8896837 -0.17302237 2.2078269 -2.453078 0.37684155 2.763743 -4.628951 0.96737206 -2.7014122 -1.3233325 -3.3984625 -0.80159885 -1.5664204 -5.301655 3.6348279 -5.0484815 -4.065273 -1.758408 -4.855603 -2.48287 1.1080108 3.7773542 2.6429715 -2.464809 -5.1887045 0.45184374 -2.2307732 -0.019737285 5.568213 2.5544903 4.0375466 0.20051323 3.5966816 -0.18938069 6.4646573 -2.4030502 0.6265821 -1.4801621 -1.0434061 -6.4525084 -0.56401587 0.77424455 0.8955748 -1.3569082 3.8164513 4.2038026 2.06439 0.14779003 3.1135433 3.115754 -0.37859184 3.9016008 0.9510759 -0.49210063 -2.6668644 -0.16318178 -3.0312512 5.1853523 3.491515 -4.4988866 2.6192658 4.019483 2.5763457 -0.31736106 0.8091121 0.811201 4.527115 -5.774203 -0.31775218 -2.9169378 -0.6806919 -3.6383917 -1.0226209 0.9440035 5.127193 -5.095713 -3.3728638 -2.6687138 4.316284 3.450307 -3.6177619 -1.3291922 3.137724 3.5919123 -0.021101713 -2.151921 -0.022262681 -1.1614311 4.4034877 -0.11212747 1.8884858 1.1023232 -0.47808146 -2.6926675 1.2073934 2.2043152 0.46214485 -2.242753 -2.1440353 -0.22954875 -2.852031 -2.99286 -0.59181863 -1.6687691 3.1344693 -3.5875974 -3.496416 -4.3886595 0.82471883 1.1264071 -1.370488 1.9975164 3.735187 0.036044568 3.8125122 1.9070265 -1.1076994 -2.3831491 -0.16002776 1.7169596 -4.4096727 6.3209 5.3621035 -0.8706152 1.6594964 6.6004877 0.6588204 -4.3414216 4.057663 3.784025 -1.5693804 -1.9848442 0.0037159473 8.590716 0.20946634 -0.7280893 -2.737094 0.48519993 3.1879852 5.3341517 -7.3998733 -1.688057 3.441601 -3.9466064 -0.61750007 1.4458411 -1.3389927 -3.1152058 2.5651345 -0.12908235 -0.552459 4.1263394 2.871807 3.8109913 -2.8254554 -5.763015 -0.27862132 -2.0050604 -3.9490132 0.965637 -4.724938 7.2166157 2.4894738 -3.521293 -0.32399836 -2.3593032 3.2757983 2.029623 1.6928115 -0.54384154 -2.4306543 7.0879354 6.3533835 -6.315942 -7.287675 4.193672 -1.4403577 -2.9188035 2.6691349 3.903965 2.190651 -2.2372653 1.0228969 2.1516588 3.941325 4.884587 3.6800747 1.7759274 -3.3316565 -1.2529526 -0.15949064 3.5531619 2.0653248 1.247271 -1.3380653 -3.5458958 -1.8604982 1.50511 4.09011 -1.761541 -1.1336467 3.8544567 2.4628632 3.2687776 2.5829337 1.6027225 -0.24465033 -0.27602494 -0.6726343 1.7804933 2.3714213 -4.5319147 0.06433585 2.5098355 1.0111613 0.17384447 2.7474031 -3.3345602 2.4838042 -5.1080627 0.9244599 -1.7629849 3.1199553 -4.7165966 3.1282356 0.5074591 2.3638406 -6.004209 -2.8669171 2.4495418 1.6811184 2.9755516 -0.41856676 -0.75784993 0.23368527 2.2743728 1.9235241 -0.16614512 -0.10439947 1.5654238 -2.756613 -0.9805856 -0.66967773 -3.259669 0.6022999 5.7103477 1.9679732 -0.8120746 1.9692758 -2.5360339 0.48286897 4.4341583 -1.1429819 2.2073545 0.123256445 0.9706745 -4.000471 -1.3668611 0.27313098 0.7807466 1.2267717 2.6198907 3.0601199 3.6288638 -2.7403991 -1.188602 -0.21138385 2.4267402 2.8822098 4.353568 -2.145408 -0.60619533 0.7114599 -2.1976764 -0.7121761 -3.8630702 1.0690708 0.3363569 2.181335 4.3070436 -0.34686083 0.12597561 1.4315205 2.3493688 -2.3145757 7.363102 -2.2169569 4.217623 -3.1198199 -2.4512203 -6.098032 -0.40392622 0.7899503 3.2583032 2.495925	Ala-Ala-Gly is a tripeptide composed of two L-alanine units and a glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a glycine.
51042410	4.103832 5.491386 0.62617844 -5.1555185 -3.023698 -6.4975796 -5.0078974 5.0632076 -4.836821 8.364712 9.390643 -6.072239 3.0489864 5.586134 3.181042 -5.343728 9.070334 4.1492558 -13.361329 2.6156957 -4.792033 -6.7758074 -1.5885377 -10.328103 -5.989975 2.9310083 2.5788546 14.464625 -4.1672564 -6.8054795 -0.8868273 -2.3743293 1.5989968 6.1538515 9.776975 5.6624885 2.4283266 7.1927156 -1.758795 2.443778 -1.8413154 -2.9752767 4.49753 -4.779639 -6.241481 -0.42193028 3.3007467 -0.6312236 -1.8948681 3.1086078 8.452165 2.22497 6.3819313 3.5041327 0.12814501 0.24296843 -3.2458482 -1.1333518 0.3095779 -2.9629357 2.9432204 -6.8497863 -1.5545801 10.893762 2.6792557 0.23763722 1.0310432 1.3699121 2.9693325 -4.3222847 -0.04152283 0.23705153 -6.764816 4.0610785 0.023204334 -0.8306608 -4.4966035 10.59067 4.599719 5.3806953 -2.0455294 -0.19295077 2.6022203 7.6491456 -0.27261752 -2.7120879 1.9242673 -2.8530324 12.356282 -5.29214 2.9699764 -1.3794614 4.749639 -1.0911229 -0.91295207 0.80934805 0.7292279 1.9573832 -2.1264882 3.7010496 2.3522608 -1.3497903 -5.4929333 -0.83314556 -1.0840522 6.8202844 -0.68687356 -0.78242415 4.746483 6.65532 -5.5448947 1.0382063 -7.4604273 -6.1995544 3.194642 -2.7368054 -1.7335291 3.4652412 5.656926 11.306821 8.401019 0.8638287 -2.5779266 -0.94879997 8.380909 -16.538034 8.178634 9.267599 -1.9584681 8.635586 8.114402 -4.6118627 -7.614937 3.3451617 10.219075 0.24501966 1.9774987 -0.15718582 8.426529 5.424669 -6.1135054 1.7876484 2.3801723 5.9483724 11.664988 -14.595947 -7.0612006 7.8904448 -9.222332 -0.61158 4.2017994 -5.967995 -12.172901 5.8620963 -1.9873544 0.4551423 1.9404635 6.1544647 11.390766 -5.4390635 -6.891931 4.2821064 -4.411722 -6.536215 4.2970138 2.043126 10.931483 11.508815 -5.571139 -0.31907994 2.1480074 8.9054165 1.7396289 1.9493927 -1.0361408 -2.697285 10.329157 3.6853938 -9.552871 -2.3269553 5.0455594 -0.16969554 -9.290746 -1.6726916 4.9698515 3.214346 -7.272935 1.6477966 1.2574368 4.253082 5.916615 7.7389374 0.17717458 -3.2443364 2.945515 4.134319 7.0811186 1.3692485 4.1751614 3.453231 -0.43839815 -3.8802524 3.3823433 4.1923366 1.272057 -3.5686834 1.9522238 -5.794166 4.983261 -0.15629588 -0.6768473 5.5241394 4.454762 -6.9528995 4.307908 -0.43787986 -3.230732 -0.88429254 5.011006 -2.517271 1.5199989 -1.3867712 -6.9289255 0.68283445 -13.4674835 -0.68453646 -2.2474115 -0.2934456 -0.374659 3.5682049 3.7811475 7.389838 2.6992102 -2.3272214 -1.6776421 -1.3939233 4.108982 -1.0677681 -4.512501 -6.9611845 -3.3361993 -4.445268 -2.6391656 -2.180742 -0.14383735 3.9478314 0.7285549 -0.90293074 -6.528262 4.0405807 5.1029024 5.9453716 1.7871547 2.1306636 -1.1814687 -1.0418907 7.587726 -6.2678986 -5.845756 -5.3195877 -1.3132131 -4.0760937 -5.5790496 -1.2709347 -1.5496644 -1.5432596 3.9039598 -3.402539 6.679503 0.49724966 -2.2090385 -4.5078793 1.1906283 7.1027246 5.5769176 5.6340756 -1.787523 4.512896 3.2132273 -4.8291345 -12.060061 -1.7738506 -7.5224833 3.3999596 6.688166 0.103680834 -0.9776993 -1.734345 10.047269 8.159339 5.9546013 2.3100991 9.57464 -0.07831316 1.4971936 -8.204526 5.164494 2.2799096 4.7239547 5.96914	Seco-plakortolide P is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradeca-11,13-dien-1-yl group at position 5 and a methyl group at position 5 (the 4S,5S stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol.
129320473	2.6975703 1.2017518 -1.5011543 -1.8553774 -4.93408 -1.4942173 -2.2281072 -2.3894284 1.3111537 3.6278758 4.3209553 -2.8888843 -1.2342938 5.7944717 1.3048251 0.6346042 5.6126294 -2.018552 -5.969175 3.731804 -3.8714552 -5.3491354 -5.6138473 0.35354125 -5.902671 0.4080266 -0.7334534 8.315439 0.4657902 -4.8734283 2.4917011 0.28665167 -2.2608852 3.7113853 8.566688 -0.9504193 -0.756274 2.930194 -2.8177555 -0.94521224 -3.311621 2.4420764 6.2166243 -1.98118 -0.59851766 -2.3187325 1.7656116 -1.2072948 -1.2475462 3.607908 4.427186 -3.6787798 2.164824 -0.90281504 1.115089 4.8222423 0.15858355 4.2240596 -1.7005614 0.103868484 3.4628258 -4.1595054 -1.0309173 9.247843 -3.3494437 -1.3005848 2.3750536 2.8624394 1.0980961 -2.5052857 -4.4480033 2.208821 -4.6664777 -1.5629138 2.4947636 -2.0743337 -1.5250024 6.153919 2.2758527 4.329191 -2.7667177 0.5197638 0.0072982237 5.9790535 1.7832397 -5.2368135 2.7533343 -4.4057627 7.9347105 -3.1153178 1.6502938 -1.2061641 -2.7452586 0.87606496 -1.8972542 4.7473083 -1.1451699 1.4062408 -2.888744 -1.2896409 1.7571837 -6.488601 -3.9709406 0.7165625 4.2546544 2.5096629 -3.618774 -4.8256187 -4.9331713 5.1152644 -3.501142 1.0667053 2.0878563 -0.6565349 4.1144433 -3.2992911 0.35256702 0.35964686 2.7312899 4.5337653 -0.38191074 2.6307921 -1.427005 0.27727777 4.357061 -6.9232597 6.2578197 2.8544738 -2.0918162 4.2941732 2.7722652 0.071846515 -8.152795 2.52228 5.187464 0.95977336 3.2029896 1.7879577 5.855378 4.136281 -3.0418456 0.35463193 -0.55000246 1.7948399 -0.16581261 -3.760288 -4.538204 4.0339937 -2.4742 -0.23039505 -3.4321492 -0.87396693 -4.626535 2.874683 2.8689377 -2.7084882 2.2925048 2.920426 2.8885748 -3.625041 -2.912554 0.19849414 -3.4296782 -1.3251779 -6.256047 -1.4439461 6.43192 2.494711 -3.5896964 -1.2355161 -0.5991472 3.154903 -0.13351265 1.0065662 -2.7788527 -2.096482 -0.51675785 4.866992 -1.6527312 0.5206754 -2.5336022 3.0562832 -4.0007334 0.7206934 2.8807662 -0.049413845 -2.6406565 2.2362068 0.9478172 2.004908 4.213388 4.0043273 2.102903 -4.0464873 4.1243134 -0.39405966 4.1572175 -0.30004892 2.571497 2.889952 3.2216117 2.3714426 2.7004833 5.275381 2.5268717 2.8995266 2.6329918 -1.388698 0.2657161 2.7783225 1.1375895 -2.2563782 -2.9556675 -3.3956573 1.7885761 2.2080748 1.579725 -0.86538595 -1.3786929 2.8096156 3.2185307 -4.5202 -1.649985 -0.47196707 -0.99299645 -3.084759 -2.3575206 0.3762364 -0.18313456 4.4101176 -0.07676345 0.3864123 2.7384143 -1.0648909 2.348538 1.2487277 0.33413827 1.5581305 -1.1057574 -5.196056 -2.8170185 -0.50361097 -2.3213196 1.8560383 -3.4984002 -1.1953284 -0.38990068 2.9906125 -2.7825751 -4.436564 2.2686095 0.046379 0.5954599 2.8640425 0.5256907 4.401332 2.1376836 -1.2699456 0.54311925 0.741634 -4.902594 2.465071 -4.1116734 0.1588207 -3.0965056 -2.120339 0.6800554 -1.8332559 3.5986176 -0.4938992 -0.8407861 -2.3301678 -3.103972 3.0935483 4.871419 -2.6781242 -0.56844795 1.040942 -2.4491005 -4.0633426 -6.12461 -1.7626405 -0.7828742 3.6361523 0.46509993 -4.0783057 -8.212272 -0.3193222 5.575945 2.6318772 1.7288175 -1.85608 7.7094083 -1.343701 -2.5104408 -6.9261303 -0.26611888 -1.9591532 -0.32250887 2.8981998	(+)-corvol ether A is a tricyclic sesquiterpenoid with formula C15H26O which is biosynthesised from farnesyl diphosphate by a sesquiterpene cyclase enzyme from Kitasatospora setae. It is a sesquiterpenoid, an organic heterotricyclic compound and a cyclic ether.
135923532	-1.4167193 1.8939431 -4.7329946 -5.3831706 -9.296395 -4.720927 -5.352996 4.462233 1.5576193 7.597649 9.772187 -7.4900446 4.5487075 16.393927 8.302993 -3.696431 14.327367 -1.8976269 -19.741695 -1.2304317 -1.7287334 -10.929288 -2.542534 -7.736624 -2.9534385 -6.9208302 1.8349433 17.519049 -4.9985247 -4.1056633 -1.7568588 -1.8188305 4.8832917 5.9537797 7.510604 6.9339204 1.9750805 4.1025705 1.2143465 -2.388413 4.090231 -1.441066 0.47151697 -13.7811575 -0.3678236 -1.3059711 6.3210497 -3.055652 2.1386383 9.688652 9.986387 -3.8296282 7.775292 10.189831 1.0512778 5.9360104 -7.9685044 -4.964463 -2.3923197 -6.2830963 3.5853498 -5.1897864 -2.171582 9.081841 -3.5545633 0.21174264 6.333438 2.9257164 3.395269 4.4603953 5.537449 0.34603196 -9.123354 2.273184 -1.6620053 -3.1154065 -9.2706995 12.0917635 11.642926 5.194696 -3.1321635 -2.9066396 -0.16479641 5.6137295 3.287125 -2.4258537 0.8448877 -5.001206 11.235635 -4.608847 -2.9393718 -2.5569928 4.6311145 0.20413272 0.08994994 3.2809138 5.9220185 2.6211638 -1.8311974 -0.99980444 3.2325191 -8.752559 -10.193381 -2.706037 2.7780318 4.1393976 -0.013791695 -2.09043 4.6822433 0.44582188 -7.006436 -1.2558802 -8.557099 -4.0069695 3.0383668 -4.460027 -3.2943358 -2.027483 6.7345467 13.043665 5.889085 0.38598305 0.90600604 -1.4811399 5.5735936 -12.738181 8.109765 6.0967383 -5.6749187 8.018466 4.437517 -1.9582258 -14.372581 2.398474 15.284027 4.727594 -2.0609903 1.5630964 13.96463 14.387749 -8.918838 -4.950248 -4.314729 9.613916 11.219824 -16.403183 -4.4344134 2.1367733 -13.04965 -0.37010825 0.7358674 -3.7543375 -23.773352 9.613553 0.74472946 -0.17553225 6.3375874 9.282809 6.0241346 -8.804296 -5.702439 5.6017623 -1.791787 -9.2170105 5.3731627 -1.2326896 9.666353 9.823083 -7.0308685 -5.417936 2.0577946 12.1388855 3.5229928 -2.4047506 -2.4143634 -4.029979 10.428353 6.2361603 -3.5016668 3.6924584 3.340759 -4.2350316 -11.868662 -4.095306 6.1727343 -3.7892644 -12.824351 6.3762865 1.298052 0.9954688 5.805552 6.376172 2.9113004 -1.0538715 -1.4999664 2.191336 9.579565 -5.3311033 0.43591636 2.9188855 0.2665935 -7.2557907 3.6657894 5.7667513 -5.1621656 -0.5422257 2.3092315 -8.863236 6.2219334 0.44480133 -3.4278808 9.815727 0.056868933 -5.544908 6.1437325 0.16442212 1.5174248 4.4946856 2.6879027 -0.38124815 2.2323418 -1.8265883 -5.215856 2.2680223 -10.910623 -0.30054727 4.721094 -1.7200437 4.3382597 -4.5002084 5.4474425 8.187271 4.5634217 -6.2128954 -0.57743937 -0.59740216 -0.42439133 -3.031757 -3.4130008 -10.062983 0.49251652 -1.6360073 -3.6763806 -3.0022683 -0.1879254 1.2602519 3.0738618 0.4338336 -5.237524 3.0096796 2.873801 7.109994 3.2478273 2.058031 -2.3638783 -3.3006163 4.643657 -7.7293787 3.023556 -5.4157343 -2.358851 -8.141442 -8.597932 0.85222626 -9.2658205 4.1966066 4.9341035 4.1975727 3.5985315 3.0753362 3.351193 -6.012568 -0.24263269 15.874393 5.8227863 -1.7470639 3.1638403 12.186221 4.0510435 -3.90259 -20.161627 0.42302155 -11.44607 4.883692 6.5768466 -7.2148857 -3.4269576 0.98981625 13.173898 7.6186543 5.4262085 3.3904138 13.078269 0.83946836 -0.88617253 -8.810832 5.4539165 2.260074 2.929804 4.502679	Hyperixanthone A is a member of the class of xanthones that is 1H-xanthene-2,9-dione substituted by hydroxy groups at positions 3, 6 and 8, a 2-methylbut-3-en-2-yl group at position 5 and two prenyl groups at position 1. IT has been isolated from Hypericum erectum and Hypericum sampsonii. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
2328	-1.7824891 3.7580397 -3.9349544 -0.00088989735 -3.8091636 -1.8846816 -1.853667 0.40242514 -2.218245 0.09345162 3.2347856 -3.2220724 1.7826779 3.8688247 0.7068069 -1.519593 1.3597692 1.2791381 -5.341206 2.590872 -3.9403207 -0.15517828 -0.8210927 -2.5718527 -1.9329604 -2.1736054 -1.97423 3.6265411 -1.6875689 -4.19906 -2.23826 -1.500236 1.2402924 4.0821476 2.0186229 3.1167562 1.0880805 -0.6520881 0.2579133 0.054755416 0.50145376 0.4886588 1.6148498 -3.3502195 -2.6712413 -1.6120274 5.346429 -2.0833488 -0.7620397 -1.1979699 6.1000557 0.3670981 1.9531338 2.8926325 -2.1801014 0.6340823 -1.8341767 -3.759277 -2.7001033 -1.160141 -0.46143946 0.094492406 -0.2070904 3.8336055 -2.8146582 2.6104784 0.5736649 2.0722082 -1.6639881 2.5110004 -0.45338467 4.169662 -2.1136577 -1.9556279 -0.8383525 -2.0797474 -3.6146736 4.8474474 5.410191 6.879237 1.7160323 -1.359374 1.7665889 4.6684976 -1.9763876 -2.075788 1.7918998 -2.1729577 7.505726 -2.9951675 -1.7355039 -4.323681 -0.8568851 1.2308867 -2.3192894 4.098417 1.2914499 -0.19178224 -3.861113 1.2861804 -1.6734304 -3.3119178 -3.3465738 -0.1296317 2.9649966 -0.51416713 0.3644052 -2.2733457 -1.2306461 2.66478 -1.319078 -3.6482701 -3.1051764 -2.0512073 2.3742447 -0.12481904 1.2247919 0.42409363 1.0540123 3.7144883 -0.91007596 -1.4547142 -5.0572968 -0.3952188 4.703768 -4.2851896 5.1685324 2.8622208 2.1451187 1.9013749 4.76225 -2.1330795 -6.2536564 0.86591315 4.915918 0.7721115 0.5510638 -2.5704203 0.31147262 3.720787 -1.0537828 0.77190644 -0.5751236 2.6810617 6.442621 -2.0903234 -3.9573452 2.9977465 -1.9928626 -0.8995429 4.616567 -4.003729 -8.337903 2.1493893 -0.36761734 -2.5272567 1.368897 -0.029778242 -1.435024 -4.9793777 1.8196594 0.28461102 -5.7328024 0.23376328 1.2228918 -3.370234 7.2704687 3.3052354 -3.2381406 -3.0157316 -1.4114879 -0.2831833 4.086072 -0.5533069 2.1189666 -2.9324167 2.39036 1.0253432 -2.6177757 1.1407121 3.0073068 0.8239391 -2.6281636 -1.3816264 1.537132 0.3159299 -5.4243984 4.888501 -0.6730192 0.05676289 5.0600057 1.1946044 1.1093414 -3.2554224 -1.6346902 -2.1985838 3.963266 0.0024191067 -0.025298353 0.62853444 1.7299119 -6.004097 1.9551523 2.529717 1.1741724 2.2638474 1.5741358 -4.1390204 3.5271266 1.5712051 0.91277933 4.7455006 2.1115997 2.689538 4.527472 1.3045459 -0.5206243 2.9283688 -1.4412916 0.5824383 2.3862426 -8.001315 -2.0199497 -3.1335156 -6.1787205 -1.3831522 3.4448807 -3.6383455 0.4934873 -0.7915639 2.2840664 7.1541977 2.6688297 -0.3933146 0.28461564 -0.8829404 -2.7609277 1.3074329 1.7397685 -1.3273643 -0.85586584 -5.716757 -3.447149 0.77461916 -2.3632765 -2.4575784 3.069925 -0.043143462 -4.871455 -0.048027545 2.6094408 3.5356488 4.0335245 -0.5198231 -2.5041556 0.3490494 1.7322179 -2.1659453 0.64851373 -3.0057602 -0.7443724 -0.43559727 -5.7792077 2.3056 -3.5774996 -1.5493352 -0.017685533 0.6143782 2.115125 2.1478271 1.6988344 -2.3756292 -0.35466507 5.6994863 5.974884 -3.5297005 3.2002556 3.8980908 -0.3695488 -3.3158877 -6.112591 -4.4040384 -5.0540986 5.99226 4.5037465 -2.0659087 -0.39986607 1.2344311 2.8333921 1.1621203 2.2107303 0.57237 5.604631 -3.3972852 1.6844964 -3.1129134 0.992195 0.90876377 -0.040729545 1.5364019	Bentazone is a benzothiadiazine that is 1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide substituted by an isopropyl group at position 3. It has a role as an environmental contaminant, a xenobiotic and a herbicide.
53479734	8.854304 19.170113 4.905257 -12.837916 1.0189687 -13.725662 -12.08589 7.922952 -16.090145 14.312682 24.461317 -13.850312 8.376018 -0.21935809 0.6738777 -7.576163 8.753442 15.210373 -26.60224 4.071432 -5.371128 -4.300894 0.2718301 -22.768507 -11.4869175 12.230242 1.6090355 25.381317 -13.015832 -13.942967 1.0198655 -11.374735 -7.570378 10.995815 27.609583 14.652766 -3.7563071 25.666704 -1.9891679 11.460401 0.87453455 -19.428682 -5.7545314 -7.829845 -22.582937 4.578604 -1.1587644 6.3676186 -5.2134533 10.984678 19.742558 10.947381 16.046515 13.113206 9.094515 -16.027308 -0.9725689 -0.6474068 -1.6366663 -11.47797 -1.4512346 -22.155287 1.9371526 29.846947 7.8943596 3.3645651 3.8102908 -2.9732788 13.510778 -13.953396 6.2326536 -2.013415 -13.523529 8.798067 -4.055757 7.255533 -9.061797 19.954025 9.11719 7.165207 -12.05021 0.07976801 3.747308 21.300926 3.9756885 -1.1229697 3.229016 4.547144 28.259123 -19.37125 4.377542 8.928823 17.678423 -5.415004 -5.7729597 -2.977812 4.3046293 -1.3267401 10.769602 12.106339 12.543902 7.8453846 -12.575268 -2.8926134 -20.0981 10.6858425 2.7589889 -0.49776083 10.408435 20.915382 -12.017669 4.2591476 -24.752382 -7.654234 1.1161503 4.399427 -14.992146 13.0929 15.70651 19.893148 31.238255 3.3095453 -2.7021263 1.0004734 18.15645 -42.587498 23.303188 30.86887 -5.9719577 25.007023 25.220709 -16.720299 -11.040228 10.904461 21.632515 -8.268185 9.117018 3.7292266 29.355148 9.898959 -9.5221405 0.35616532 3.517917 10.492611 23.951921 -36.25871 -9.319526 28.018154 -22.220442 0.53248143 3.6269693 -0.7799134 -21.542974 4.832108 -8.889912 8.039044 7.969612 24.262976 35.738632 -7.7238193 -26.466135 9.672302 -10.365921 -13.50834 21.014011 0.7234872 11.860164 22.960302 -11.893146 14.796272 7.3407755 18.741674 -0.9779342 5.2088857 -2.9284182 1.2138152 31.63787 8.744827 -19.476622 -17.967175 1.0411937 5.285017 -10.322218 0.001127257 18.210411 8.336804 -4.906065 -2.273742 11.060843 15.636119 5.2563243 28.863012 0.90921843 -4.0941257 3.1992736 9.722781 11.349075 11.834082 10.599164 5.7567472 -9.399334 0.70509833 8.407942 4.3807926 9.059573 -11.237917 1.1445314 -6.317497 4.3145995 -0.061755493 -10.73397 2.5425298 13.952349 -21.57972 4.216345 -4.6290913 -2.7127419 -11.0019045 19.797764 -8.139219 -9.914807 19.069744 -14.253511 10.774246 -40.08942 8.018941 -18.09604 -2.3664162 -11.397749 12.431047 9.825485 6.7869225 -6.9817414 -13.141905 5.099685 2.3987145 28.279282 -5.2353635 -16.678885 -9.307953 -3.5149167 -2.4632463 6.393581 -6.282292 4.218972 8.54225 -1.8217677 -1.5872512 -7.516358 25.82702 18.225212 1.2007123 -1.6516289 2.3832736 8.592159 -9.519722 18.759827 -14.894914 -17.629755 -10.715492 9.50266 -11.997467 -5.7360063 -10.81893 12.824833 1.1489905 10.660756 -9.904928 18.365667 -7.9165196 -12.162659 -4.044337 3.083052 2.158019 1.6096135 31.957102 -5.4574575 -6.2787724 17.850498 -8.671808 -11.584655 6.0538344 -10.819049 0.26399016 19.220839 13.611002 5.287892 -11.801213 15.097421 14.004719 14.2472925 3.157565 14.047258 -3.4461403 12.420785 -8.0366125 6.0017314 2.5803125 3.486616 8.391496	1-[(11Z,14Z)-icosadienoyl]-2-[(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl]-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as (11Z,14Z)-icosadienoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid and an (11Z,14Z)-icosadienoic acid.
71482	-1.3314835 5.1852674 -0.7783537 -1.2636406 1.1922745 -3.4272122 -6.501707 1.0890847 0.5324007 1.5079662 8.526529 -7.854942 0.49722522 10.606875 2.7727523 -1.852084 2.7963574 -0.069298625 -11.936132 6.2612247 -4.8030562 -2.3267 -3.3595886 -3.9561765 -3.9172356 -0.062355176 -2.8851013 7.0237265 -2.4550996 -5.003765 -0.5972911 -0.62401426 2.5865793 5.9499993 3.5386925 3.141345 0.037824027 3.8197703 2.269778 -1.5343323 -1.8187732 1.1410264 -1.6445637 -3.0791237 -2.218743 -2.6185448 6.332231 -5.2694664 0.08110513 1.1602116 6.9503202 -2.2025814 3.1557093 3.934052 2.1159124 0.45477405 -1.9176923 -3.547427 -4.751546 -2.6178374 -2.6868618 -3.2705536 0.49808648 6.3599396 -1.2409868 -0.5582927 0.45264348 1.4816822 0.36564845 3.2443237 0.23361662 1.2751961 -2.814228 0.96805894 -2.0798278 0.55568135 -5.8248286 5.7587085 4.299049 5.8267956 -1.1255163 -3.0253904 1.1418629 1.9728001 -1.2280309 -0.44680905 0.9002007 1.170389 8.736649 -4.0809236 -3.4316142 -2.0252018 2.5578408 1.1312044 -1.758426 0.96966743 2.3287857 0.008901522 0.5984329 0.9306632 0.77851087 -0.84508383 -4.144205 -0.28522617 0.07847197 0.826637 2.73122 -3.5723143 0.02756653 6.489089 -4.215867 -3.0337193 -4.440329 -1.4987726 3.5327861 -0.06718767 0.054418586 0.972814 3.44763 2.640937 4.0815296 -1.8725016 -7.3692756 -1.902615 4.5077724 -6.2408156 9.221554 2.3352485 -1.2477257 4.101814 4.1768494 -0.871492 -6.437833 6.0164285 7.6231937 2.2906346 1.649388 -0.5537781 4.4830294 6.558504 -0.15336357 -0.18134782 -0.74950355 2.7733889 7.9070787 -5.4288397 -2.0219896 6.2325897 -5.5866117 -0.5789009 5.340701 -0.006053502 -8.167648 1.1620383 -1.5580087 1.2766685 3.4301264 3.212541 3.1781437 -5.1391706 -3.312059 0.3588141 -6.7851415 -2.082026 5.356474 -6.0373235 10.981438 5.5721316 -4.226526 -0.29961795 2.0242803 1.1031748 5.948328 -2.3039806 1.8940607 -2.5412185 6.1853876 -0.6248674 -0.5062191 0.67812604 1.5767132 0.39497733 -2.3168561 -3.2571888 4.5370255 -0.24469037 -4.6527524 2.5326028 0.29848695 -1.3366951 6.3391433 0.9300424 0.96043605 -2.7451158 -2.5611362 -0.54043245 -0.41391498 -3.748364 0.0581249 -1.7491745 0.032921758 -4.218151 2.0780776 4.033069 1.207014 2.1588469 -0.4129838 -1.3970652 4.8488045 3.1220706 -2.139935 3.4863024 2.643838 3.237118 1.8547463 3.5950956 -0.7504165 5.8399987 0.19350016 -0.16460074 0.74141 -8.048089 -3.4941323 -0.6758369 -5.133607 -1.4831125 4.6641574 -6.30729 1.8568414 -4.2185225 2.4631684 7.547043 0.8067403 -2.8657403 -0.8046161 1.6244856 1.1505537 0.75552344 -0.58285856 0.70300496 1.2966763 -4.5071306 -1.8503977 -1.3007247 0.6404752 -1.3920393 4.931208 -0.40690622 -2.6313891 -1.0857153 1.4918469 1.6447875 6.0312843 -2.4182024 -2.897053 0.6910555 1.4112536 -3.9882562 -0.29618937 -4.132414 0.57216585 -2.168904 -4.467415 2.3878546 -0.47899905 -1.2632511 -0.52737856 0.65450716 1.1843693 2.3249526 2.725288 -2.530849 4.016327 4.0897684 9.437591 -2.9003367 3.168251 0.9000898 0.2542832 -1.0225275 -4.242259 -5.4157352 -6.0926003 4.540883 3.5582979 0.18057004 3.2822628 -1.7109301 1.2048784 -1.6121426 2.88406 2.4934134 3.7875333 -4.561591 4.800141 -0.80702305 -1.1550286 3.8986597 0.04943763 2.2839453	Azamethiphos is an organic thiophosphate, an organothiophosphate insecticide, an organochlorine insecticide and an organochlorine acaricide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an oxazolo[4,5-b]pyridin-2(3H)-one.
183094	4.845152 11.138963 -6.0903254 -2.0615044 -5.100433 -13.471674 -8.825602 -1.6576222 7.147952 12.060753 5.371925 -5.8805294 -7.0835695 26.184011 7.5472493 0.26397318 14.952207 -5.861196 -29.296467 18.966423 -10.615688 -18.49837 -15.769464 -3.036559 -15.766451 3.4252234 -1.6720343 21.938383 3.6895177 -11.801931 8.896203 -0.33309537 -2.9642022 15.610011 26.745047 -4.0812716 -6.599804 14.7801485 -7.832912 -6.0896196 -11.991424 11.83781 8.770064 -3.999947 2.8160913 -13.006447 2.6122167 -4.024024 2.052219 21.18877 12.332974 -13.620343 14.155838 -1.4158957 14.066354 6.101906 -5.569186 7.407739 -11.376689 1.0985863 4.3531756 -7.50785 -6.328527 22.43442 -6.1489263 -4.1388865 5.270715 11.318333 5.4671288 -8.353706 -8.23026 3.8989258 -13.158186 3.480235 4.964214 -10.854016 -19.592701 21.635717 7.7801824 13.917543 -15.084643 -2.9661891 2.135203 10.995014 7.7058043 -10.878243 9.644884 -8.470661 22.63353 -12.079728 -1.2604582 4.384391 -1.8315576 3.2103152 -7.8397546 4.0790787 1.2515208 3.102708 5.9288883 -8.2690325 7.1998544 -17.134476 -17.744658 1.6359048 16.101131 10.2645445 -4.5135093 -17.48688 -10.575362 11.732942 -13.032395 2.794711 1.4206362 -3.6318722 19.524609 -12.91848 1.8981735 6.575331 13.680507 8.256043 9.702311 5.178917 -10.183619 -4.4214897 16.80614 -32.623367 27.964611 5.5890193 -13.481786 14.456719 11.253326 3.3945336 -24.50085 21.896286 26.21546 8.446371 12.533651 4.4084535 12.977729 21.45467 -9.822214 -1.5259378 -6.016054 2.1908658 14.300927 -5.517294 -7.3800225 18.26446 -17.291222 3.3589268 3.6480253 2.1501572 -17.392 5.7334714 -0.39970532 -2.4997623 20.127472 8.376305 16.6817 -11.237304 -23.853836 2.2180212 -15.658249 -1.1566387 -1.5881256 -5.974768 29.68643 15.982804 -18.621696 -3.118912 8.249158 13.592746 7.439231 4.8303695 -6.2183976 -5.8803625 6.7014055 18.27233 -4.2341967 3.6642687 -5.8278008 9.303872 -12.773189 -2.033884 4.4439526 -10.680544 -3.6521647 -0.8845474 4.6619577 2.540136 5.5741434 7.60398 4.521334 4.0361466 5.558208 1.5561044 3.7460458 -3.7890522 4.16707 11.453745 7.782687 -5.779718 7.117636 17.709375 10.599677 6.018505 0.57534903 0.30597347 -0.79355025 12.110809 1.5744709 -2.972522 -4.203037 -9.058935 -3.3206005 11.472923 3.03117 -1.4185157 -3.991413 -6.1237803 1.6996808 -13.161906 -1.9492186 7.548212 -5.6552877 -14.783359 -10.15703 -0.88226056 2.8066044 2.930413 3.8497088 2.7668471 10.5294075 -2.3796625 -0.059316784 6.1111207 7.8732805 -0.83583987 -10.257134 -10.926682 -9.489063 -5.4272375 -4.632743 1.3809212 -1.0612905 -1.210882 5.2214727 -1.6352872 -4.1839337 -14.0651455 6.3330393 4.2133207 -3.1396568 8.960096 5.2654686 10.939655 7.093256 -17.406776 -2.8028717 4.5265036 -13.462642 1.4656758 -9.938111 -4.742639 -7.7183366 -5.0398893 1.824998 -1.1972166 10.975883 6.078173 -0.33471537 -8.492381 -1.0630363 3.0967498 18.53123 -4.2036552 -0.27683508 -4.5759387 5.1338754 -3.1752865 -15.268845 -10.7089205 -1.5388956 12.595631 5.972731 -17.064825 -10.407817 -6.8534265 16.083462 5.212186 -2.7190418 -8.48777 26.902855 -4.1007094 -1.1310128 -23.41375 1.8161281 -6.957307 0.5788739 13.336537	Spinosyn D is a spinosyn in which the sugar amino and hydroxy groups are globally methylated with an additional methyl substituent attached to the tetracyclic skeleton. One of the two active ingredients of spinosad. It has a role as a pediculicide. It is a spinosyn and a spinosyn insecticide.
13917079	4.2595677 4.525078 0.53995925 -6.97798 -5.9991984 -6.190197 -7.210822 1.6505115 -6.81966 9.078103 13.15272 -5.1633677 8.685681 3.8797934 5.1434913 -7.279658 7.3207507 -0.19346796 -11.85834 -0.663373 1.3208269 -5.264299 -3.3541238 -8.022706 -7.482186 -0.97726977 7.7669873 16.36084 -3.654015 -8.113522 -2.5134604 0.43923163 -1.3948108 2.4315906 12.882367 5.967907 2.9833097 0.7333621 3.7153616 1.4975064 5.9859624 -1.4157932 0.004320901 -4.7770634 -2.2364805 5.192025 -0.6478591 -1.1604811 -0.85353833 -0.7155105 7.9526796 0.23072903 2.630938 5.195969 1.8354014 -0.59377193 -4.70871 0.16613498 1.1667151 -5.232772 5.7621145 -1.6121013 -0.5876583 7.909107 -4.005263 4.4604692 3.586465 -0.10920179 6.938107 -6.287632 8.313408 1.7616482 -11.791466 0.12735747 -4.3202415 -0.91276366 -9.733063 5.1662183 4.915797 2.3762157 -5.0298076 0.012203589 -1.5687181 8.674474 1.3323056 -1.5123705 -4.8112373 -4.8549347 5.3162184 -1.7111461 -0.14433466 1.5945439 7.4379697 2.9621265 -1.4898095 -0.28778973 2.394966 -1.30163 -1.0556955 -1.2466869 5.0960956 -3.1389194 -5.0634913 -2.3842978 -3.3766415 5.058343 -2.0596762 -1.2317175 4.965212 2.8077934 -2.6487727 2.1224709 -12.0194 -6.5277834 -1.391165 -4.336375 -5.1975603 7.9212394 4.819791 10.402128 7.9327717 -1.3327522 11.936297 1.7576789 4.4508276 -13.270347 8.026289 6.7743063 -2.689062 6.4853287 2.618905 -2.0950747 -9.354081 5.2963614 5.589488 -3.404914 -1.7863508 -0.9348055 15.0153675 8.972636 -2.3860896 0.02722662 0.7793241 6.10625 5.9544816 -19.845322 -5.0083513 4.278063 -6.8576465 -2.949874 -6.4313984 -0.6403025 -10.279611 5.6786485 6.8716955 -4.8513355 -1.5190524 7.8036923 12.520262 -5.0244274 -10.010278 7.257569 1.9744244 -6.779872 4.482834 1.7519494 0.84404045 10.975352 -6.5665193 0.2875932 1.0337905 12.973718 -1.8366716 5.62246 -5.38901 -0.17812905 9.378638 6.3125253 -2.9516504 -3.7001915 1.9952562 -1.0310248 -9.144764 -1.8095462 2.4378672 1.3406684 -8.907879 0.8527478 -1.8559059 -0.12145205 3.739305 9.0530405 5.777396 -3.3940914 6.087414 5.531356 10.251262 -2.8702464 5.5388618 5.2043886 2.9794202 2.5000534 1.1277 2.982465 -2.5481374 -2.8233323 3.5460205 -5.3013477 5.457478 -2.7706044 -3.692353 4.479691 4.89047 -5.5673213 5.196005 -3.0566864 3.6081617 -4.45243 3.6616971 0.07161028 0.9286902 8.996022 -6.5473394 2.1018214 -6.7104187 7.3338885 -2.8678417 1.9465417 0.5824363 5.4185266 0.67646337 3.97331 -0.5904784 -5.182957 2.0041716 -2.8850985 -1.8167201 -7.359801 -6.3365974 -9.447743 -3.2955313 2.7401495 0.6653058 -4.1927214 -2.2555773 6.383304 -3.2220023 1.5867095 -4.7088833 7.2566605 2.259825 1.7543354 0.99919033 1.4552939 0.9782339 -4.4263573 5.161114 -0.87913984 -2.754341 -3.5365763 -0.30895874 -7.1295567 -5.6353025 -1.6483703 -3.299947 7.760768 7.5203676 3.8572307 5.204245 -2.1403155 -4.4071646 -4.489737 2.2641773 4.487805 -4.2961354 5.179967 -0.27757892 6.622064 3.8031285 -0.35736006 -11.946623 12.354902 -5.039512 -0.51622045 2.8027782 1.5695149 -0.7510022 0.54841363 6.5870023 7.8211923 5.992546 3.813304 1.3166548 1.9097804 -2.6888316 -2.9823182 -0.69954765 3.7477307 3.6349497 2.0192444	All-trans-1,6-seco-1,2-didehydroretinal is a seco retinoid formed by fission of the cyclohexene ring with addition of a hydrogen atom at each terminal group thus created.
86289948	0.49849832 0.44680715 5.4286895 -5.049518 7.534485 -3.170343 -1.9500041 5.886736 -1.9501561 4.5993967 7.5828676 -4.962617 1.1322184 -0.91865414 -1.4123533 -5.8967333 -6.817239 4.4659166 -5.562997 -1.3677696 -5.1392155 -2.814263 -6.493028 -7.1847534 -1.0864724 7.9036937 -0.7287014 4.444941 -4.244397 -2.9999347 0.008712225 -8.893661 -1.4712921 1.4553937 5.3074846 2.663501 -1.9196047 11.612768 0.63251704 2.5267315 -2.702851 -13.737294 -3.3295093 -0.9926772 -7.944974 3.018299 1.9710908 2.4510431 -3.0745096 4.9881725 7.539493 -1.8648446 7.5515704 2.0130389 3.570971 -7.5861034 1.3776271 -0.8983767 -1.2688919 -1.7925718 1.3909466 -4.8605647 1.8488218 5.248317 3.93099 2.1585507 -2.569933 -3.0745425 3.711706 -2.5342891 -1.031265 0.612643 -1.3273695 2.6236658 -1.4006408 2.329995 -3.6117384 3.6916926 0.20385055 5.324633 -5.094348 -2.3758066 1.1372565 3.8911939 -0.63191825 -1.0443935 7.987818 4.908661 6.674637 2.6367779 0.91402423 6.1658688 2.8543985 -2.641406 -5.4260826 -1.5969015 1.2594011 1.6193825 2.096383 3.0513718 2.624775 6.242615 -2.3426967 -1.3672955 -4.920249 2.3940268 4.499382 -3.5099502 5.449573 5.948884 -5.4454927 0.501827 -5.3252625 2.1267939 7.266429 3.4694743 -0.049263466 -1.4806293 3.6837006 4.5720406 11.448875 0.56715435 -9.429969 -1.2066722 1.5978544 -14.907391 7.318533 6.7916393 2.522629 3.96758 6.8753486 -4.4739795 -0.53595483 1.9752351 2.3315167 0.19232526 5.3864813 0.7923079 10.890773 -1.0328677 -5.132876 2.902459 5.5936813 4.9738555 7.554503 -6.125576 1.4364289 9.920808 -6.713847 2.6614008 4.2638283 3.330137 -6.8891063 -1.9914601 -2.797318 4.4553022 6.198449 6.4228253 10.677953 1.6468533 -4.187229 3.5278037 -5.220909 -4.8242016 7.883863 -2.549094 2.0348785 5.4083242 -5.0502567 9.205947 6.713392 7.746613 -1.3756965 -2.0114858 0.5398743 -1.8160971 11.329633 1.2189461 -7.509705 -11.798708 2.2103238 3.3106718 -1.86016 -3.394764 4.606041 0.58335894 -2.689324 1.305642 4.289958 5.9551463 5.986446 13.540246 -5.887635 0.9727807 -5.8483 2.9296544 -3.4628391 5.197311 5.714552 3.3631744 -7.6634674 -0.9438221 2.7634714 2.1385715 2.1056185 -4.7326355 0.30446923 0.46672136 0.33771935 3.2294421 -5.1293306 -0.493459 2.0180283 -5.996168 -4.4272914 -1.2660478 -4.4713116 1.052961 6.6227393 -2.9709477 -0.5999119 4.7167645 -1.9268626 2.115824 -9.999058 -2.9981003 -5.593742 -2.1198902 -2.9833117 5.145985 -2.4395409 2.836681 -2.6761851 -1.1764873 3.8529189 -0.7473812 9.443388 -0.09468201 -2.4344437 5.1850615 2.152876 0.13172834 1.7348921 -3.7527337 3.560261 0.21202558 -2.2594907 1.0836409 -5.1574492 7.41089 3.0801773 2.5067356 2.6673093 3.045304 1.5592563 -2.6898127 1.7691243 -11.00001 -0.8585038 -2.9572296 4.2151146 -1.3812381 1.1492982 -4.353966 7.5524077 -0.39672676 1.0252427 -1.8752153 7.9591417 0.78904283 -4.671346 1.184655 2.0873287 0.037709206 5.0557284 3.4227414 0.09773165 -2.9197626 0.60725594 -2.4455688 1.5403053 -3.483534 -7.027236 -3.37148 8.739257 0.5800942 -0.36867514 1.3542124 4.2066493 2.9266863 6.115037 2.5357242 2.437737 -3.1296632 4.6968093 -6.487188 -0.54722947 0.26027176 4.6625986 1.563472	N(4)-bis(aminopropyl)spermidine(5+) is a quaternary ammonium ion obtained by protonation of the four primary amino groups of N(4)-bis(aminopropyl)spermidine. It has a role as a bacterial metabolite. It is a conjugate base of a N(4)-bis(aminopropyl)spermidine(1+).
50909267	-6.7111907 8.573141 1.1023533 -3.9311354 -2.3248198 -15.549454 -12.214715 -2.5382977 -4.1615224 4.051915 19.30664 -17.215601 1.6215907 21.923132 11.209399 0.65900725 7.0517097 0.09992343 -24.423628 14.243958 -5.705342 -7.4973493 0.7711734 -11.350499 -6.129346 1.6628857 0.41994107 19.790527 -2.7190576 -4.824877 6.4303813 -6.4064884 5.5369844 9.344133 6.883487 8.098507 0.46292618 5.742165 0.8245959 -3.3360422 -3.2429852 4.4148355 -4.124687 -11.268804 6.4168777 -10.532254 10.701593 -8.893333 4.0297627 10.101384 11.380802 -3.214868 6.5534973 4.482419 1.5567905 2.8137696 -8.082494 -0.4595483 -5.5401797 -5.130669 -6.5020823 -4.061614 -5.9526834 11.203871 1.6283662 -6.837686 5.6325684 1.8908728 3.089016 0.027751014 4.0968676 1.9360206 -2.7354436 3.2487392 -4.0976214 -4.289039 -15.849288 20.96391 12.449813 13.756009 -1.1404711 -7.476659 -0.6492854 0.6768042 4.162403 -4.700848 -4.753606 -6.268646 22.02705 -4.906817 -4.1603384 -8.80002 3.3973305 0.0503131 4.119915 4.704799 4.618061 2.309713 -4.754525 -1.1425959 4.3936443 -11.935884 -12.820748 -5.8247323 3.9044387 6.0924563 -0.93063 -9.646524 6.3750668 3.229419 -7.08505 -5.023385 -9.854584 -4.5080256 12.777574 -5.5765085 -1.6215432 2.793294 4.033708 8.056384 10.903274 0.65633345 -6.3546457 -1.5409707 14.690593 -19.7358 14.2801895 11.12919 -11.07063 4.592722 4.3758044 1.5419084 -15.733358 4.3059583 16.823837 7.4679 -1.7961538 -5.2673235 10.058915 12.111961 -9.27597 -0.7093713 -1.7577908 5.6804013 18.992428 -17.412148 -4.1009 3.7282894 -9.689933 3.8421636 10.468856 -2.8684425 -23.988798 5.6788354 -1.0741277 7.097192 11.588278 2.540317 8.729575 -12.625495 -12.162017 2.0475152 -2.895264 -5.2693553 16.262173 -3.3052404 17.476576 12.3639345 -6.5455003 -4.1439567 2.3317482 7.0496206 8.939377 -3.815139 2.0218525 -2.1441965 10.548994 7.670145 -9.025644 -0.23560204 4.178104 -1.2006298 -13.6404915 -5.855896 7.7047977 -4.5960126 -8.598336 3.0695179 2.7729561 3.2127213 4.183238 -0.24492595 4.1607018 -0.43571392 -4.5423436 2.7609403 7.342376 -5.4162865 2.4268177 0.021122918 6.998222 -5.6256776 6.955462 6.7381735 4.140839 -1.3772696 -5.267223 -3.5853326 7.2345552 4.5325193 -2.6808867 7.098154 1.4925715 -4.913744 4.98221 1.8745672 -1.0665497 6.689796 2.6944492 -5.381537 7.6341157 -10.544547 -9.952059 2.3045952 -12.191273 -4.0567937 7.7510967 -1.6142521 -0.07107425 -2.9101524 8.140751 16.690529 2.2566571 -5.6763487 -1.7701963 -1.4536421 -3.1617382 0.75224185 -6.017558 -5.1954374 -1.5393299 -8.377286 -3.0584474 -2.8779635 5.46612 1.0589411 1.1731765 -1.4666716 -5.5931163 4.064334 1.2629057 11.453192 8.44816 1.8791734 -4.426354 -3.412768 4.443068 -10.588951 -1.1056647 -5.463204 -3.3874998 -11.410837 -5.64107 4.379162 -9.76115 1.3230172 0.3181464 2.2299352 3.44854 4.805508 3.5464292 -8.551008 -0.6920516 10.964051 17.197578 0.27006927 7.755403 8.114212 7.363725 -0.6562712 -18.977852 -6.962588 -13.812761 12.792863 15.555675 -6.8392086 5.545045 -0.29672152 12.580995 1.6985204 1.5207992 1.1492409 15.810122 -6.593813 4.7867713 -8.687357 -2.4610996 -3.6219373 5.3827147 11.111239	Buddlenol A is a lignan isolated from the seeds of Crataegus pinnatifida. It has a role as a plant metabolite. It is a member of benzofurans, a dimethoxybenzene, a primary alcohol, an aldehyde and a lignan.
24778679	5.996255 9.449575 4.2747126 -11.31558 7.3412466 -10.24241 -4.520269 10.548321 -7.788937 5.9826355 13.070991 -14.122239 2.8762887 -1.7953138 -2.4700358 -8.9767885 -3.3710418 9.5486 -19.965946 0.097104475 -9.934218 -8.707136 -0.39450908 -19.839743 -7.7704196 13.045531 -1.0804507 16.669771 -11.124214 -12.510739 0.73763806 -9.808261 -3.344845 9.715078 13.248436 10.866072 -8.152893 27.471504 -2.6966426 11.915539 -6.808646 -13.38415 -3.4979706 -7.1397076 -19.94875 0.63027036 -0.7222943 4.0069175 -0.7769746 8.214548 15.758293 3.9401495 11.766056 7.350447 12.011778 -13.95066 2.9997787 -3.6672347 -2.6498363 -7.2018147 -2.4312382 -19.351168 4.209348 21.621035 9.135105 2.977107 0.39515838 -4.079023 9.293366 -4.057472 -1.3750172 -0.5719818 -10.537646 11.891126 -2.7326972 2.4298549 -7.431547 10.39154 2.6608162 5.809179 -11.108014 -3.2847135 -0.77801764 10.624441 2.8391125 -0.44660696 9.546496 8.247997 22.60973 -9.612652 1.9298589 10.822213 11.371375 -2.7485266 -2.0513275 0.2364336 8.485901 -1.4746507 11.970691 12.978505 10.937585 8.835501 -7.2887836 -1.0142999 -19.763966 7.1678023 3.9443386 -3.1188269 7.3850355 19.936255 -10.493452 7.0384116 -16.779022 -2.3595169 6.386384 5.1462317 -3.2781458 5.747206 10.652619 14.278248 22.25759 4.4395666 -15.114822 -0.84093773 7.3090086 -32.240604 17.763624 22.391445 4.187448 14.864672 20.044083 -12.547018 -9.127172 9.306059 13.857143 -0.83545893 9.56719 5.940147 25.806213 1.5288008 -12.260246 2.5823388 -0.6839565 7.906846 23.068405 -26.966171 -5.81905 22.392147 -15.719754 3.0362258 8.290214 1.368604 -16.265205 3.5883164 -10.230623 8.957518 10.715815 21.163624 28.791876 -2.4470026 -17.961317 6.4651046 -13.232753 -13.99669 15.430121 -0.8258877 11.798351 18.36947 -10.531078 14.348682 12.728749 19.381891 -1.5191431 3.1039968 -4.4854326 -2.2233639 29.49086 9.484313 -19.612173 -23.260159 2.8123605 3.6645925 -9.858257 -2.110516 12.965172 7.9042377 -6.0654287 3.6500025 7.7281346 14.455349 7.625823 25.9868 -3.6294856 -2.1671164 -1.5299445 0.15590209 2.1668332 12.8475685 6.6859145 3.324548 -15.366121 -3.3137617 6.376296 7.145576 6.0453453 -9.645018 1.805323 0.6377237 2.0067809 4.9701533 -9.284196 -3.3406408 7.131609 -14.946544 -2.7212574 0.96130574 -11.191336 0.058989994 19.643196 -4.9257584 -6.4598827 10.454956 -10.767843 7.424 -31.46472 0.57878214 -9.870971 0.45601404 -9.129942 11.094957 3.98455 6.939518 -10.364093 -11.44194 4.0521374 2.1203196 22.541143 -0.63257205 -9.794149 1.4343688 -0.6988232 -3.1038287 7.0896287 -6.743866 7.6207824 4.3503504 4.128437 -2.9524112 -4.829801 12.127401 8.424026 1.323135 -0.26395616 1.104139 2.5767887 -3.3549314 9.469974 -14.070243 -11.1668 -8.498527 5.611686 -10.445201 -0.2562567 -10.384868 15.519389 -0.98654187 0.2790744 -11.58735 13.180269 -6.5743074 -9.798069 -4.895575 7.1534295 3.707347 5.8904896 20.89472 -6.96772 -11.629195 12.383189 -7.1437726 -5.58534 -4.730308 -8.234024 -3.493462 15.347109 6.3792906 6.0350704 -4.6964273 9.726695 6.7614574 17.557716 6.296298 12.0283785 -3.2650447 10.081601 -14.817059 4.2510533 3.088336 8.379416 11.360966	1-palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 30:0 in which the phosphatidyl acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and myristoyl (tetradecanoyl) respectively. It is a phosphatidylcholine 30:0 and a tetradecanoate ester. It derives from a 1-hexadecanoyl-sn-glycero-3-phosphocholine.
9927340	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442667 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.5693817 4.1598706 -0.91398644 4.832706 -6.645314 -19.856472 8.586226 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0.8487171 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.43328 2.3817832 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633098 4.9739304 -0.2863654 16.601707 4.9956794 -2.291647 7.808334 -0.5915653 11.877016 1.086219 -3.6905894 7.6389885 -2.7648544 -0.8725941 3.1252842 -5.8152423 0.50751036 4.383422 -4.437411 -0.54989594 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.454161 -12.579928 9.074044 -0.73656255 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844388 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.043358184 8.8116045 3.7954543 -0.40315825 2.1368506 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.6749847 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.32535 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997386 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.3643928 -2.460676 1.2909333 8.137972 8.710623 -1.921868 -0.29101917 -9.155352 1.3946896 -8.078786 -0.42089662 0.3279086 -3.907982 2.8614953 -6.4648128 2.2520626 -1.2114959 4.9758472 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600442 6.1438656 2.0800614 -1.5055801 -6.408725 -2.9119558 -4.565031 6.165231 -0.7567419 1.0560912 3.137231 -5.600255 -1.9175832 -2.312533 0.45931488 7.3982625 -2.7152824 -8.305139 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587898 8.599746 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511875 -1.9634633 -0.5530569 7.0604153 2.4884422 1.3616647 -5.3159018 -1.600214 -2.83245 2.7711592 2.6155043 -5.8709855 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.312571 4.0227675 -6.888741 -3.7220259 1.6996773 -0.09850146 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545533 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781816 0.26579568 7.218932 -6.6903243 -5.2253346 -4.1757736 9.667438 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Beta-L-Fucp-(1->2)-beta-D-Galp is a glycosylgalactose consisting of beta-L-fucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-L-fucose and a beta-D-galactose.
49852420	-0.24427211 2.6135738 2.379634 -2.945685 -2.400275 -5.0486307 -1.0765101 1.0012599 -0.96818024 1.2420181 3.3399003 -3.2395134 -1.073932 -0.7596102 -1.380871 -0.8503256 -2.3616416 -0.33166346 -3.6460452 1.4029435 -4.621265 -3.494998 -2.6679735 -2.9527144 -0.84638333 2.087907 1.3489654 0.8813926 -0.3108406 -3.0787148 0.06864919 -4.252308 -1.0102013 1.9206208 2.922939 1.6100303 -1.1023413 2.4346578 -0.40761286 3.1233385 -2.2377622 -2.6438892 -0.6336934 -0.5438311 -1.6531317 1.4698335 0.34480402 1.8220437 -2.1136477 3.3090787 4.1742163 0.20178135 1.8162984 1.4762002 1.967577 -0.26994058 2.269103 0.80250865 -1.706892 -0.54298097 0.28149107 -1.9266189 1.7928164 2.0231445 -1.5640684 0.7722267 2.3373685 0.07447696 0.019483075 -0.19012487 0.55017424 2.5993829 -1.8286183 -1.0288416 -2.6307104 -0.28590068 -2.0360928 0.32674637 -0.45132598 2.1144733 -2.1031682 -2.577245 -0.32735837 1.4078442 1.6390587 -2.4546688 1.6430315 3.2509813 1.5435362 1.873688 -0.27296862 -0.84451026 -1.0621992 0.5149369 -0.9791808 2.6654 0.052227527 0.7690358 -1.9854035 -0.56845826 2.0194101 0.038879003 -2.3343682 -2.341629 -0.45104355 -2.0033329 -1.2470396 1.2122815 -0.1609767 0.4935035 -1.0647213 -2.5656178 -1.5741051 0.007923059 3.3209972 -1.0283282 -0.45012164 0.6016856 2.3808684 1.3443688 2.5138218 0.30840993 -3.4606464 -0.70587206 0.13657123 -1.7347451 3.158124 4.381905 -0.7569673 -0.31657574 2.2215335 1.0621828 -2.4565752 1.4341217 2.6724913 0.2028738 0.23956265 -0.7405947 5.65344 -0.7629274 -1.4167303 -0.6757472 1.5064006 3.2606142 4.451627 -3.1736426 0.55550283 2.5471518 -0.47766626 0.9121088 0.18519983 1.3520111 -4.44383 -0.4867127 1.4503726 0.48247653 3.4145865 1.8410882 2.5900211 -0.19481076 -2.8572438 0.7859716 -0.49994534 -2.6404366 0.89855415 -2.5416236 3.8361557 0.19466834 -2.1105504 2.7751052 0.017243862 3.084614 0.93509126 -1.3754597 -0.51789224 -0.23467469 4.4588757 3.5780241 -1.2724785 -4.540289 1.0806062 -0.2136636 -2.840623 1.3469633 1.0178561 -1.121835 -0.55809146 0.6610073 2.314874 2.2370608 2.8327565 4.309765 -0.15167148 -0.6709858 -1.8282992 1.5216044 0.9785388 1.3100467 0.42826787 -0.53892183 -1.6078672 0.9842783 1.7474394 1.9912839 0.9905009 -0.67541444 0.41618767 0.20935264 1.0729502 1.5950217 0.9063704 -0.7825829 -0.5696731 0.49972528 0.23341541 1.1891365 -2.4404573 -0.16548274 2.2037554 -0.68942803 0.29167992 0.9737192 -0.3359444 1.9147497 -3.8047974 -0.95093524 -1.184996 0.63615865 -2.6909885 2.3670745 -0.058275223 2.0946307 -1.6844387 -0.16213216 2.573331 -2.0008602 1.9833502 -0.1109695 -1.3981055 0.1311486 1.4189183 -0.3083321 -0.2933146 -1.3162563 2.9522598 -0.8669848 -2.2040224 0.9881754 -2.1743405 1.5384784 3.082388 1.7667956 -0.106547624 2.5357711 0.20318076 -1.0719215 1.6198268 -3.3334112 0.7617721 0.68321794 1.0877202 -1.6688352 1.2296927 -0.46580827 0.4314233 1.2571727 1.7790835 0.2984833 3.9591708 -1.5311041 0.08084276 0.6337134 -0.29615664 1.3137124 4.452488 1.6983194 0.97010815 -1.4892926 -1.4473257 -0.7740919 -0.8656737 0.10400644 -1.5777111 -0.20056178 4.321462 -0.6277177 -1.0895901 0.8258822 2.7866836 0.42160678 4.386465 -0.056581616 3.1470976 -3.8014092 -0.77799964 -3.744694 -2.1001463 -0.16384302 3.2209272 1.2783787	4-hydroxy-L-threonine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-hydroxy-L-threonine; major species at pH 7.3. It is a tautomer of a 4-hydroxy-L-threonine.
49859629	8.473922 20.717688 6.662688 -9.245471 7.4330673 -24.980316 -4.649088 17.141937 3.6516092 13.824022 17.617775 -16.200085 -2.503444 6.3938727 4.951797 -11.557866 3.918579 -0.24674714 -32.595604 11.839502 -23.474663 -19.73075 -17.608316 -19.07853 -17.175802 8.737715 4.6260805 18.3572 -9.58831 -16.61221 -0.727839 -4.145229 0.9516024 16.900778 19.988266 9.690581 2.6215727 21.792524 -1.4173611 7.2729177 -14.849139 -2.3279297 -3.9315026 -8.308965 -19.598118 1.320852 7.581763 0.5587303 -3.7284765 9.723648 23.742197 0.19986625 14.692743 11.1458845 19.430464 -7.183113 4.6772175 -2.134747 -9.306895 -12.757341 5.7260914 -15.239408 10.5987425 15.873308 -0.97388715 -0.51705235 8.162327 0.49977374 5.4308515 1.8429742 0.41095024 7.1231937 -20.651495 8.8448 -3.0465984 2.756413 -18.141117 8.489686 6.402586 6.3754263 -10.799208 -11.447129 -1.2082655 8.883585 3.5240793 -3.8478158 14.287264 9.665014 18.903795 -8.864518 -3.6401424 0.8846998 6.5138044 2.565215 -7.4113193 1.3058746 14.73688 -1.8871077 6.7624063 5.0253086 11.235302 9.838349 -11.805807 -2.4606652 -4.663004 -2.204169 0.34053707 -0.86026955 7.774237 23.72868 -19.916742 -4.2418833 -14.018217 -2.5478792 15.952618 -0.18187915 -3.0699203 1.426768 15.581927 14.361247 21.757156 -1.8237612 -26.818382 -1.1860046 11.720792 -25.405676 29.850252 18.855797 -2.2748735 21.19174 16.077286 -1.425891 -18.5636 19.409887 25.536633 0.56604797 8.40755 0.49741676 29.739067 14.007497 -2.9025464 -6.5681043 3.3581836 17.826736 29.457096 -25.537333 -4.663568 28.027893 -23.04653 3.62637 15.264751 1.5579355 -24.357521 2.3697627 -6.48107 5.460887 19.701847 22.790106 25.185753 -10.2358055 -15.585838 3.1861503 -21.251797 -13.048443 11.143348 -12.136425 28.581396 12.977134 -19.402658 1.0512637 7.807391 15.398614 10.7396965 -6.9240384 0.57283294 -6.811536 26.734928 11.811966 -2.2578511 -10.751868 2.1528673 -0.27258205 -8.72888 -2.6693156 13.332631 1.539646 -3.963738 -2.2527514 5.8652697 2.455231 14.945587 16.725 0.8464849 -2.6290529 -7.8109508 4.7585373 2.8965552 -1.7916015 -2.016561 -1.5748723 -10.718041 -11.325438 11.7636175 18.407948 3.5715063 2.09724 2.9414628 -2.8439991 13.720117 14.140276 1.8661329 2.3445253 1.1393335 1.7124395 -1.6638201 10.550647 -6.3609295 6.4346046 14.939617 -1.7400955 -3.4025645 -6.436528 -9.342154 8.557701 -21.622139 -10.264745 -5.382272 0.4479254 -1.1066257 0.05181647 -1.4777533 13.836852 -6.8040833 -8.3642025 3.2162957 1.4894958 21.317297 -4.754657 -3.0873775 -4.471642 7.704579 -0.60636485 0.15484512 -8.167502 15.269543 -0.09721997 3.2938366 -6.6659174 -4.8647504 0.47515646 15.71617 8.045478 5.6302643 1.0641794 -2.8700721 7.1632853 6.9920135 -20.520613 -6.2586064 -4.6150074 0.1062624 -9.663169 -2.3850045 -5.0008783 8.981219 -3.1772733 5.582104 1.9056337 12.473144 -7.109451 -0.5406581 4.9537187 13.897155 -0.029628575 23.436476 7.1473727 -1.6051054 -14.700827 2.540062 2.4059873 0.84078175 -7.3994255 -9.420006 0.4670757 16.469927 -7.561741 0.07913369 -7.9449234 9.077791 -4.278398 18.94316 1.6407819 16.807869 -7.7544713 4.5085917 -20.56224 -2.4842925 9.207321 6.9937925 9.507157	(S)-3-hydroxydecanoyl-CoA(4-) is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxydecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxydecanoyl-CoA(4-) and a (S)-3-hydroxyacyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxydecanoyl-CoA.
12073	0.55752486 3.2354877 -2.842176 -2.3386345 -1.0778908 -2.2161949 -2.5527456 2.8210804 -0.06647149 1.2109842 3.052627 -4.4047008 0.67962724 5.330676 1.7530599 -1.2705889 2.8385005 -0.81208223 -4.9031506 2.5291293 -1.1740129 -2.4037907 0.061929055 -2.6766574 0.84197026 -0.23938715 -0.21854585 3.7055385 -1.4702256 -3.8526716 0.21457605 -0.17860596 2.0039177 3.6201382 0.08239344 4.224486 0.96868145 1.9433421 -0.26974934 0.82653695 -0.5461813 3.2840219 1.8150506 -4.0767694 -0.908163 -0.20402665 3.7065256 -1.1416504 0.15579614 2.738581 2.973181 -1.2824795 0.5841309 2.5535324 0.121443614 -1.002177 -1.4736389 -3.5860615 -1.007862 0.2279822 -0.17161332 -0.83528143 -0.2891881 -0.04376793 -2.8091307 1.1592739 -0.25708455 1.9585252 -0.18505092 0.75281 1.6070694 1.2032418 -1.5064408 -1.4244055 -1.1902747 -1.172716 -3.302529 1.3694476 4.192651 3.3560116 1.0005293 -2.009695 1.3755347 0.7130752 -0.6878172 -0.8367494 -0.2358023 -0.4264166 2.2327886 -1.9035908 -1.7063935 -1.0414866 0.17338598 1.2858288 0.6652288 1.3199962 1.365325 0.32969466 -3.0218966 -0.021792158 -1.9683415 -4.2476397 -3.0755885 -0.43455258 1.9519446 -0.07364942 -0.52082855 -3.3611665 0.8667743 0.9741983 -0.9654281 -0.586315 -1.6838056 -2.1660085 2.8039951 -1.7223551 3.3470695 1.4497267 -0.087104544 2.7653577 0.853087 0.080907494 -1.7215788 -2.0557694 2.7688842 -3.092818 3.2040157 1.4646685 -0.30476832 1.5790815 2.5389075 1.9708669 -4.8061814 0.66821855 2.8960576 1.580959 -0.03151656 -0.4608991 3.3728213 4.7611547 -1.3552477 -1.0649813 -2.609075 0.9145568 5.056501 -4.819013 -1.4580289 2.007255 -3.030552 1.3269352 2.4159777 -2.0723486 -6.299969 0.89418495 0.059699252 -0.24881703 2.4715226 1.1623069 0.3001839 -3.6801581 -1.169893 -0.96706635 -2.379185 -1.2089087 2.5296955 -2.2687788 3.6904392 3.0617058 -2.354128 -0.7445302 0.2673708 -0.25118113 3.51163 -0.2971928 0.3442847 -1.3967035 3.6320267 2.9951072 -1.083434 0.24830633 3.6560647 -0.1857885 -2.8310246 -0.22968762 1.1156728 0.49278367 -3.8739293 1.3523928 -0.7969305 0.7668152 3.113374 -0.46121252 -0.2840603 -0.95171607 -2.876774 -1.6546512 0.4222209 -1.165576 -0.1369853 -0.8464501 -1.2243271 -3.0381038 -0.17494085 2.1046405 -0.5964547 0.9638386 1.0303214 -2.1474988 3.4854012 2.3565443 -1.070184 3.7222204 0.70459265 0.9269839 2.3344 -0.08821371 -1.4119431 2.194469 1.2572176 -2.2059667 0.48885155 -1.9071747 -5.1414776 -0.2844532 -3.6749215 -0.009639733 2.9355416 -0.0064032525 0.17293118 -2.4053638 2.2167997 6.133058 -0.48229238 -2.4034872 -1.6476142 -0.1601673 -1.3583503 0.63658816 0.021264076 -0.4973247 0.7264901 -2.2648928 -1.8648623 0.7090279 -1.7044845 -3.0428517 2.3282099 1.183117 -2.926815 0.9852012 0.89969206 3.3407044 1.8700868 -0.771836 -1.7773105 0.28538644 1.7188419 -0.85520816 0.82938325 -3.781545 -0.51417124 -0.893 -2.6099465 1.7729112 -4.3501396 0.063596115 0.15140289 -0.5655668 -1.242117 1.2007964 0.60340554 -0.19462503 0.8817329 3.5124824 3.556455 -3.478074 1.3890946 2.8142529 -0.06726086 -0.008892387 -3.6711564 -2.3081565 -1.0712764 3.141615 1.2335873 -2.3780575 1.2091892 0.70895535 2.3509176 0.15100789 1.0224315 0.024508603 3.2624705 -2.8488033 -0.50387764 -3.6236851 0.56103563 0.44471297 0.086919725 2.8264298	3,4-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4. It derives from a benzoic acid. It is a conjugate acid of a 3,4-dimethylbenzoate.
443279	-2.9069242 2.66981 -3.838796 -4.9521956 -3.6404212 -7.352398 -7.1621265 4.0175223 -1.7861527 4.1922855 9.123533 -8.410607 2.6154842 13.403188 8.4465885 -3.8645265 7.352936 -1.6589123 -15.810056 -0.20198339 -2.6080582 -6.3593984 -1.1801931 -8.701296 0.7711632 -4.170492 0.6344347 13.695429 -4.3141947 -3.5352821 -2.86581 -1.0540586 4.898964 1.4046013 3.2399838 6.744332 2.265231 2.0715475 2.558683 -2.8672335 2.6099784 -0.2498501 -1.2676091 -10.591773 -1.3663385 -0.98297435 8.691852 -4.759603 2.572979 8.402651 8.580791 -2.097714 6.3372574 9.034062 0.6960138 1.1863672 -7.9436145 -7.324397 -6.017659 -3.9963253 0.71700436 -4.0061803 -0.902699 5.72292 -3.0374308 2.7291393 2.4022727 1.1964185 1.6764071 5.503901 5.379256 -0.6070118 -6.535126 1.1005752 -3.1038585 -2.7143192 -8.510924 10.52971 8.763809 4.156995 -1.9634597 -4.5333953 -0.5200366 1.5528393 0.60723865 -1.0237906 0.8207996 -4.8007293 9.437862 -2.4282537 -2.339678 -6.512361 3.9426873 -0.81842107 1.6047398 1.7531385 2.7107987 0.5692917 -3.8004026 -1.894585 0.19093825 -7.784182 -10.045002 -4.310523 3.4721258 3.4519374 0.40893805 -2.7904117 4.30489 -2.1251354 -4.4477305 -1.6361802 -7.584414 -2.5700037 4.9721627 -7.306999 -0.42204428 0.22010115 5.2574368 12.100544 5.796173 1.1923146 0.7268426 -1.528851 7.981878 -10.832228 6.740305 7.1513877 -4.44078 4.1225905 5.8836174 1.5786002 -12.4328375 4.615568 13.445178 4.40948 -3.815598 -2.3095315 10.097429 12.122722 -6.792715 -3.8778439 -3.4998384 9.564376 11.936173 -14.334228 -0.9094225 -0.16624771 -11.700119 0.7688328 6.210676 -4.2728143 -20.864614 5.5949936 -1.4787173 0.33381993 6.652759 5.558314 5.2420115 -10.775578 -7.6871443 3.2619822 -1.9355013 -8.112987 8.958751 -3.5903373 10.072038 8.36491 -4.715077 -3.7636375 0.8981541 6.7100253 6.172053 0.2825624 -1.1732892 -2.7742226 9.330382 4.7276244 -6.4176707 0.15913972 5.917143 -2.306888 -11.332459 -4.0348024 6.4420547 -1.2745768 -8.965673 4.4650993 0.2107077 1.2669165 5.784128 3.3622694 2.106808 -1.0834996 -4.955691 -0.3409624 6.157002 -2.1095579 -1.2661334 0.65272236 1.9417462 -9.177185 2.7645454 4.767686 -2.3079333 -0.58268595 2.1353252 -5.4357843 5.996712 1.2735621 -5.4580507 8.52796 1.1787812 -2.870984 5.5702815 1.562025 1.6540599 4.3536625 0.57123566 -3.4876847 1.0277355 -4.6508536 -7.394879 -0.06711428 -9.905302 2.0555623 7.0026255 -3.2546284 2.6455739 -4.5751014 4.2873697 8.605902 2.094292 -3.654492 -2.1595163 -0.5960208 -2.4953973 -2.7072763 -1.9919351 -5.7406716 0.4489692 -4.4245114 -5.601453 -2.1449766 0.024207896 0.220967 4.782518 0.29331112 -4.626367 4.646714 1.4422597 6.150285 4.5897827 0.096808985 -3.7535682 -3.4566977 5.196277 -7.9817615 1.2073649 -7.4469805 -0.99862206 -8.595188 -7.8321652 5.108029 -9.117493 4.1884384 -0.10896409 4.3755717 2.7939613 5.779297 3.3976543 -4.5118604 2.1090908 13.94702 9.060795 -1.238679 4.1917295 8.023141 3.4585433 -1.4498606 -14.559966 -1.6997573 -9.423956 5.8124824 6.849328 -5.628981 3.7862601 0.25603735 11.289851 3.849023 4.564788 2.7851336 9.095419 -1.0942367 1.5451875 -6.03739 2.0278106 0.30729207 2.195842 3.52345	6,8-di-(3,3-dimethylallyl)chrysin is a dihydroxyflavone that is chrysin substituted by prenyl groups at positions 6 and 8 respectively. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.
99278	-0.68902504 2.809324 -0.6260989 -4.14934 0.088226445 -4.951272 0.099858366 3.2385666 -1.6678277 0.5741241 0.60202754 -4.022315 -0.08316567 -2.2548356 -1.612131 -2.4345496 0.9257166 -0.43655786 -4.8381543 2.9167376 -3.156381 -4.6376386 -2.2240322 -4.7021856 -1.0745589 1.8848517 2.170956 1.8630697 -2.442532 -4.831837 -0.77644444 -2.3308856 1.6954833 4.9076095 1.8018978 3.4714088 -1.2754513 4.2032027 0.8681898 5.722477 -2.2317185 0.25347522 -0.3261519 -0.44324377 -6.1812415 0.74578744 -0.6565777 2.1585925 -1.9281474 3.9435413 2.2011793 1.5486816 0.8618649 3.4228165 2.7113411 0.11518215 2.0546465 0.52612066 0.357196 -2.2535262 -0.09164191 -2.5203137 4.355985 3.33544 -3.7046206 2.4681804 2.7236154 1.5647033 0.87178725 0.9509429 1.7510322 3.444618 -4.1259384 0.31026372 -2.2838595 -1.3995328 -2.796893 0.55079913 0.5796757 3.4590163 -4.615714 -3.6194255 -1.7092081 3.7380517 2.9025912 -2.3829389 -1.1743754 3.4079819 3.4738991 -0.14039844 -0.7807964 1.0735819 -0.44415605 3.7887268 -0.5734628 0.6505176 0.71037275 -1.711004 -2.0371535 0.8055788 1.4924723 1.0920544 -3.0621789 -2.7460911 -1.0091218 -1.0517799 -2.3561404 -0.2599012 -0.36478323 3.6058877 -3.1650343 -1.3135446 -3.3418217 0.47548774 0.32175756 -1.8551923 1.4268001 3.0529623 0.7423191 3.8526418 1.5445336 0.33898354 -3.224616 -1.2259054 1.3442223 -3.1258645 5.4994583 5.5374236 -1.4042556 1.6041088 4.883536 0.53716844 -2.967957 3.7293773 3.9972408 -0.50681216 -1.4756445 0.2014961 9.199391 0.16512294 -0.578695 -0.77652866 0.9885628 4.196392 5.545613 -6.8089013 -2.7220325 4.092409 -3.704537 1.2126594 1.8639482 -0.5764969 -3.028211 1.2624365 -0.79482204 1.0519571 6.1687155 2.966429 5.2011027 -1.5346961 -6.9309697 0.2818738 -2.539182 -3.3348236 0.72645515 -4.343537 7.05788 2.8601997 -3.4167182 0.6711077 -0.10072138 2.4562263 2.3052862 0.6645852 -0.1666147 -1.6615901 7.4322624 5.2597795 -5.575156 -6.1405525 3.6877158 -2.3052235 -4.0959296 2.3572266 4.4993863 3.0994422 -2.0087914 0.31541035 1.7159177 3.11501 5.741715 4.343326 1.5354717 -2.5600069 -2.1113524 0.93239117 2.2982073 2.928342 1.4912108 -1.7667685 -4.583507 -1.4965357 1.4792565 3.8009017 -1.3003864 -1.8570528 2.6451735 2.0064182 2.2072563 2.930517 0.6575533 0.9326829 0.36005035 -2.0884416 3.3821356 1.0011969 -5.4175506 -2.0608954 3.4100907 0.3573474 -0.38137996 3.1458 -3.7923343 3.3966923 -6.3317766 0.08159572 -2.0935376 3.0333428 -3.695556 2.1102886 0.19980162 1.1089512 -5.117638 -2.027926 0.821411 2.2179139 3.8821027 0.3569876 -2.0222297 0.17961103 1.3659809 0.64559364 -1.1650906 0.3779337 1.7406453 -3.714937 0.10113164 -0.7364236 -2.743059 0.73692614 5.3336062 1.3530031 -1.6849399 1.7107178 -1.2863454 -0.7071152 5.0180254 -2.7979107 0.66355705 -1.6670806 0.84810346 -4.539862 -0.4786722 -0.2045541 1.1386459 0.11037166 2.8754976 0.6446616 3.3194294 -2.9960544 -2.1219397 1.6699715 3.396475 3.2287576 3.6981318 0.7385393 -2.120507 -1.0520682 -2.0236669 -0.6751199 -3.6528826 0.26251835 1.7714057 -0.30149722 3.5869482 -1.2868689 0.6561446 0.70894563 2.7674687 -0.98813045 7.1503787 -2.6510358 3.7720518 -1.6401813 -1.1461718 -4.8744655 1.0964061 -0.5051979 3.9354541 2.6391535	Gly-Glu is a dipeptide formed from glycyl and L-glutamic acid residues. It has a role as a metabolite. It is a conjugate acid of a Gly-Glu(1-).
145692	-0.43355316 1.1696664 -1.176927 -1.7489785 -0.29128933 -2.632067 0.119005665 2.1163287 -1.3465676 1.1850452 1.5461218 -5.456977 0.25734898 0.32521415 -1.5533047 -1.9167888 -1.602952 -0.3108009 -3.9599617 2.1679251 -2.9882 -1.9735726 -3.1713905 -2.8207219 -1.1632206 1.885551 -0.40435177 1.4056354 -1.5250206 -3.5732682 0.08091292 -1.4200102 0.42772657 2.60369 3.145124 0.839322 -1.7319579 3.3699381 0.6069913 2.5950043 -1.3522192 -0.70458543 -1.4053959 -0.20687905 -4.1164665 1.1811342 -0.5856661 1.0867407 -1.8852974 2.0483987 1.9435719 -0.17314774 -0.4901796 1.1936729 1.9723092 -0.891645 1.0079843 -0.16038105 -0.4906681 -1.6232469 -0.97279143 -2.7797003 3.1878805 4.0911927 -2.0384436 2.2603576 1.0841817 1.0711882 -0.6293993 0.45934024 1.0330131 1.6830863 -3.3002307 -0.018785443 -1.6101153 -0.30348954 -1.1036341 0.47896326 -0.46388555 2.454189 -3.1014109 -1.1612296 -1.0899898 2.9016478 0.71873796 -2.142336 1.022097 2.2564926 2.3970098 0.3275729 -0.8538639 0.38929978 0.1477328 1.1764891 -1.4470308 1.0527631 0.39699292 -1.3053627 -0.7836166 0.3377444 2.1335518 1.6799883 -1.7395967 -0.8519869 -1.9168651 -0.7875247 0.42846492 0.45854086 -0.6360805 1.8419912 -1.101581 -0.93600726 -2.9697378 -0.3145793 0.35987148 -0.17060645 1.5093513 0.8702458 1.8900026 2.7040572 1.338068 0.67034155 -2.7923665 0.12072681 -0.3028928 -2.1665406 4.085595 3.5461016 -0.28454396 0.11949396 3.7635393 -0.1457716 -1.5182263 1.1443204 1.8248103 -1.110928 -0.22153921 1.480462 5.774291 -0.9944674 -0.9884351 0.760579 1.6799226 1.7498798 3.8250768 -3.8571448 -1.598458 3.2726922 -1.9592535 1.207079 0.097147 -0.61496454 -3.5120907 0.43572235 0.5748969 1.3402861 3.095152 2.8841422 2.8226275 0.27858973 -2.5505092 0.31766093 -1.2625479 -2.8422315 0.42468095 -2.8721142 4.299266 2.3501763 -1.0647801 0.98801905 -0.129867 1.7875711 0.44136083 0.26143312 -0.31236425 -1.0059614 5.574066 1.9960035 -2.965471 -5.068557 1.8317028 -0.8284458 -2.1155927 -0.7845574 3.3113406 1.6325855 -1.7741848 -0.79338026 2.552403 1.4859551 3.8555002 4.0956006 0.34096658 -2.2611775 -1.3630879 1.1858057 0.17963918 1.2583413 1.372349 -1.0855191 -3.056174 0.0939864 1.5128952 1.5736697 0.73910224 -1.1473864 1.4639102 -0.20076667 2.1590407 1.4930162 0.25391924 0.4442416 -0.21663332 -0.18775712 1.007863 0.6549365 -2.0411012 0.3051431 3.0439806 -0.6030598 -1.4872264 1.1826028 -1.9591712 1.6041796 -5.530101 0.17449912 -3.2721114 -0.29655534 -3.0993752 2.5160375 -0.061832592 2.4526734 -2.9046474 -2.0792253 1.8507123 1.0174304 2.3892827 -0.8082501 -0.5148727 -0.9604762 0.62640214 0.1451961 0.60547686 -0.3496016 -0.04878156 -1.7193469 -0.6900723 -1.1723901 -2.087076 0.37665594 2.5752707 1.3267794 -0.4010274 2.5042925 -0.119095504 0.71240085 2.1230946 -3.4912124 -0.03460633 0.30811602 0.17104031 -2.3866487 -0.24098022 -0.88103056 2.3242826 0.7093888 3.1891036 0.44085306 2.7279367 -1.6935061 -1.9165233 0.45547393 2.1491945 0.8738393 3.0232506 0.030172566 -0.110077545 -0.68210053 -0.6910878 -1.4813924 -1.8578618 -1.3802956 -0.9065626 -0.34930182 3.395012 -0.8462957 0.17428146 0.11460616 1.2904598 -0.21011984 4.5191917 -0.76155037 1.6836926 -2.614086 -0.97719777 -3.4096773 -0.8564441 0.85558015 2.2689161 1.1932162	S-methyl-L-methionine is a sulfonium compound that is the conjugate acid of S-methyl-L-methioninate. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a conjugate acid of a S-methyl-L-methioninate. It is a tautomer of a S-methyl-L-methionine zwitterion.
39793	0.52037346 2.9499805 -0.7475218 -1.4340274 -1.8151038 -1.0574195 0.8815142 0.21520925 -3.2932603 3.0449412 4.2894726 -5.5324483 2.4818652 3.0875409 0.7769514 -2.561635 -0.22830102 -2.5843236 -6.561552 4.236015 -5.8395905 -2.1994097 -3.3712637 -4.525112 -5.112028 2.054514 -1.1880829 6.7841086 -1.6026199 -5.6864033 0.20963666 -1.2892572 -3.2906048 6.4995193 6.850205 1.8528805 -2.2147923 4.1314054 -0.44221243 1.0569099 -0.4756639 -0.82027954 -1.626064 -2.7732463 -4.5632925 -0.79421556 3.7966187 -2.102216 0.5942426 1.63542 5.613465 -1.5575317 1.4384173 2.925426 3.562139 -1.6830634 2.6951241 -2.122882 -2.2888317 -3.34447 -2.4900556 -4.977051 3.3137314 9.599773 -1.576616 1.6776421 1.9660656 0.9145091 -0.45457655 0.050300054 -2.1808157 2.7900782 -6.3081846 -0.04220455 -1.3794606 0.31365508 -3.0530055 2.8232112 1.6082035 3.2338538 -1.8620474 2.3438046 -1.0815326 3.3340926 0.27427068 -2.3017216 1.9158947 0.6886012 7.19207 -1.8328724 -2.8718178 1.008538 0.8324625 0.6567822 -1.8786443 3.3496146 2.2980278 0.2936625 2.74514 1.9743028 1.5181426 0.4500866 -0.23104942 1.6515411 -3.042183 -0.8970959 0.95984596 -0.62551403 -2.171374 6.0565076 -3.1033735 -2.8252602 -6.5275135 -0.98414737 -1.3599703 1.0827274 -0.21876107 1.9074734 0.7101047 3.297613 1.8228871 1.6758833 -2.7744129 1.551684 1.2045528 -6.367231 7.575092 4.1208806 1.2572843 3.4458382 7.87627 -2.8196278 -6.15932 4.0951505 1.5320269 0.08212462 0.63527745 2.1383967 5.9638047 1.1407135 -2.8179352 1.6545848 -2.9509952 0.612113 3.9663997 -6.2666154 -1.4789808 4.537006 -3.0000772 1.1551687 -0.20799112 -1.8177679 -6.2918286 3.0514433 -0.6513241 -1.6559196 0.08560751 4.1845074 3.6910784 -3.5813704 -2.7723515 0.55206025 -3.9813619 -2.9160495 0.09527488 -1.4366202 5.1915803 5.3668265 -4.056399 1.6670698 0.6669342 4.9038353 0.45490226 2.7124295 -1.1716632 -4.16928 5.8523 4.0068555 -4.2545524 -5.0584173 1.4488107 1.5692956 -1.2291472 0.5163858 2.4965615 1.745882 -2.8096974 3.31201 0.6637036 2.5725849 2.4901032 5.3943543 0.19652638 -3.133522 2.454831 -1.8758476 1.066972 1.0727786 1.0440131 1.2305896 -1.2709688 -1.217045 2.0321772 3.8219745 -0.18656991 0.4138983 1.2674007 -0.38047397 1.1326022 1.3852956 -0.8918463 -0.9291334 1.2330229 -0.3721583 0.5879237 3.3067453 -2.4480183 3.7610772 3.2708817 2.0175118 -1.7559086 -1.7327509 -1.38775 1.0671254 -7.220712 0.09120634 -1.0537852 -0.02451384 -1.1808113 1.3340833 4.0607553 4.7648153 -2.4887621 -3.2613487 3.0357234 1.3888019 1.825161 -0.8551879 0.37946767 0.018242821 -0.39102826 2.3753846 3.3594866 -0.73940134 -0.14706102 -0.9808369 1.6707919 -1.9210191 -3.1515324 -1.051871 2.3386407 -0.651064 3.3518248 0.5713299 0.16270527 -0.32012543 0.8740502 -2.0040085 -0.659689 0.26429856 1.7711568 0.93365514 -4.5457406 -0.9795272 3.5841436 2.0945888 3.4962256 -0.7700727 3.664516 -0.15459707 -0.54064435 -2.5478694 2.8379571 0.17262281 5.9741273 -1.3606682 1.0305156 -1.0286491 1.9890702 -3.681844 -2.3875213 -1.8472846 -4.5028358 3.418478 4.6020074 1.064535 0.52678734 -0.46885008 1.099185 0.97342837 4.413754 1.5281341 3.0371761 -5.0438933 1.1917696 -4.912224 -2.2716663 3.1279528 0.4286313 1.0252343	VX nerve agent is a organic thiophosphate that is the ethyl ester of S-{2-[di(propan-2-yl)amino]ethyl} O hydrogen methylphosphonothioate. A toxic nerve agent used in chemical warfare. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is an organic thiophosphate and a tertiary amino compound.
138911117	4.815408 9.544938 -1.1132919 -2.9609587 -5.076837 -8.0902405 -9.661765 -3.4548984 0.34337336 1.8948711 7.673851 -3.5055156 2.2092113 8.414142 2.2483926 0.6074388 8.07557 2.4699235 -7.653828 5.343733 -0.62310386 -2.4341552 -4.635441 -3.9397943 -4.8041806 -4.4033 -1.8273282 10.272678 -2.9897032 -4.674655 1.402814 -4.00723 -0.4261421 6.23202 6.1253943 0.95271826 0.16145661 6.3719587 -0.09925007 -1.6473179 -3.8379648 3.9898043 6.0592833 -7.038288 -0.28564587 -6.6115704 2.6311748 -1.8696737 -1.6526904 2.7791555 10.100266 -5.3479347 3.6618817 3.3726687 0.50573504 1.6792989 -1.5637957 0.4968168 -4.5245304 0.19127063 2.448773 -3.6390276 -4.9632607 12.301967 -2.1857986 -0.14064988 0.78337055 2.4368162 1.6090009 -0.55545336 -2.834107 4.7086644 -5.537713 -0.32584292 2.5935953 -2.7532723 -7.281403 11.347221 7.196725 11.576339 -0.37807435 -3.1615734 -0.9077859 8.368671 -0.21111505 -7.043123 1.81302 -4.053804 11.972017 -2.8714387 0.4271459 -1.4693089 -2.469297 3.8558896 -3.4077177 5.5501356 0.18700579 0.9186223 -4.882686 -2.5016418 0.7152864 -7.9821415 -8.424557 -2.4174693 3.7849786 3.9397664 -0.110571384 -12.012085 -2.8889813 6.282851 -1.2206082 -3.2418852 -2.3906555 0.46046346 10.994868 -2.538664 -0.52324516 0.2364369 4.264632 4.9237924 1.6622192 0.20083787 -6.021992 -1.8505064 11.414332 -14.147776 11.609074 3.5931222 2.790145 7.0280566 2.9185228 -0.9352801 -12.313968 5.449255 10.406293 4.3627777 0.5145991 0.9042802 5.9789033 9.403325 -4.6754284 -1.6639546 -1.0270523 0.47661704 6.0410843 -6.6223874 -4.8954477 6.083397 -4.15681 2.232299 1.1053023 0.4587558 -12.485563 2.2466435 2.9431562 -0.8279836 3.6713297 3.3953903 5.9364624 -5.679964 -5.2284307 0.58696765 -6.7861686 -3.6999726 -1.4473631 -2.1165073 13.41548 6.780232 -8.775686 -2.6252584 -0.099724665 5.3558197 3.8269238 0.6486642 -0.5134066 -2.2909088 3.7008457 7.348552 -5.2917266 1.4434843 -0.038168617 1.4124631 -8.513418 -2.1347911 4.5121403 -3.0126789 -9.941944 6.307577 0.11664464 2.6330044 9.621202 4.180491 1.8853204 -4.4206553 -1.9482853 -1.752193 10.257579 -1.6721524 2.3451457 2.5306473 1.5808846 -3.8481903 3.6451817 8.046789 4.7554274 3.3477404 5.263677 -0.9422166 4.3906965 7.383008 -1.3437485 1.3413403 -1.049414 -4.8908052 4.050276 1.4464642 -1.3626399 -1.7101431 2.664226 1.4978039 6.776557 -8.347473 -3.8547578 -2.242298 -7.8180795 -4.953203 2.2904475 -2.00518 3.1512587 1.3672515 5.030602 7.5423827 3.7399535 -3.0497766 2.9771452 3.2794387 1.5590706 1.8488473 -4.3651123 -3.7859318 0.6787075 -3.3518581 -5.2611356 1.2304864 -5.549993 -5.374394 2.7674835 3.7585292 -5.1833396 -0.78263646 5.4108667 5.0062428 1.4650867 -2.788033 0.093480736 4.502903 2.4243085 -5.9066215 1.861696 -3.2270658 -4.08043 -0.8786789 -5.9039145 -0.50203997 -6.8365207 -3.1417637 -1.8947315 -0.13310964 5.781057 1.4338572 2.375887 -4.916683 -0.14459182 12.633843 9.853522 -3.8544674 1.5203028 4.081738 -4.295291 -3.5458467 -12.710728 -6.655159 -8.319237 5.9181037 4.305713 -4.086046 -1.6040959 -2.2593455 6.2853594 -1.9902534 4.968928 1.9441339 14.532958 -2.702153 1.740461 -10.013327 1.4550321 -5.298019 1.0255957 7.27919	19-O-acetylhoerhammericine(1+) is an ammonium ion derivative resulting from the protonation of the tertiary amino group of 19-O-acetylhoerhammericine. The major species at pH 7.3. Note the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19-acetoxy group on CHEBI:144372. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a 19-O-acetylhoerhammericine.
70697896	7.693629 6.6352434 0.7357681 -5.410346 -6.630052 -11.843792 -7.5682993 -0.011442296 7.546835 7.264656 8.189013 -3.8312964 -2.0381098 9.029134 1.7324797 -1.0867642 12.195157 -3.0633354 -18.135372 6.588521 -3.2186952 -14.973385 -12.540693 -1.5539792 -12.595952 -2.3853421 0.7745286 17.949387 0.40869856 -8.732541 4.90265 -1.1578344 -3.058372 7.9790597 17.074846 -3.560727 -1.6345346 9.264002 -0.87412435 -3.82924 -7.9028025 8.757584 10.1251545 -4.9393997 -3.5774598 -7.021482 0.386876 1.5501466 -0.19017705 10.152363 11.135566 -8.283117 7.171549 -0.11477347 9.367976 5.538396 -4.4635115 6.421415 -4.2651157 -0.44257194 6.8002934 -8.519687 -2.2398283 19.87006 -7.3310757 0.45263085 7.178499 3.464527 7.2082396 -4.6662273 -6.7186866 5.2633305 -12.967461 2.7184522 1.594629 -2.6118731 -13.967006 14.973899 2.234312 9.169606 -10.913804 -0.82197094 -0.5186408 10.922181 1.5880513 -10.073904 6.5490804 -3.5864367 17.404997 -6.6787004 1.7383353 0.13859993 -4.267578 3.8285625 -6.869078 2.3037949 5.113389 2.6024108 -1.5916616 -6.323856 4.747925 -8.980537 -10.464759 -0.9596491 7.9275465 6.2290287 -5.887886 -13.787376 -6.2625337 12.295486 -6.537014 1.6026934 2.9759488 -0.79350424 12.885409 -7.4837933 -2.072545 3.7642667 10.977722 8.128706 2.6999881 3.5075948 -4.7581563 -2.1208754 8.591673 -21.511066 18.723484 8.3331995 -3.9588053 10.89726 3.8172364 4.35385 -15.493887 12.990587 16.97091 4.470366 4.4017477 4.4577413 13.763546 12.690324 -3.7344403 -0.79266936 -2.2737303 2.975419 8.065168 -11.843127 -7.7334833 10.661339 -9.583011 -2.1047037 -2.2499702 3.0495436 -9.986246 3.1712537 5.157757 -0.10625827 9.788592 9.302262 14.362295 -6.9933996 -16.78283 1.1543438 -5.9819164 -7.7847443 -9.549569 -3.0206056 22.12883 11.02085 -15.951975 -1.3955998 5.226444 12.278144 1.1524725 5.7098136 -7.4017234 -3.9770684 5.040783 13.0699 -4.4470816 -1.3755807 -4.571114 4.73131 -12.107416 1.854765 2.0076427 0.06385091 -5.234581 0.041631207 2.6425333 2.8243444 8.781437 8.138421 2.6744328 -2.8843918 7.4772635 -0.8999646 8.648785 1.1473958 2.9001482 7.9413123 0.17542455 2.3941455 3.176322 13.918048 4.670286 2.7484503 7.6925936 2.084237 3.8540244 8.789362 2.0180604 -7.365538 -7.386833 -9.573729 -1.6349566 8.44723 1.0005982 -3.9713495 2.9933167 3.718293 2.2764437 -4.522232 -5.667452 3.7900476 -4.2177753 -7.476562 -8.699418 4.4432697 2.358532 8.576117 4.6328917 2.2917242 2.2609847 -1.004738 1.8143274 6.026344 7.454444 0.81775993 -9.174992 -9.299393 -4.991416 1.8782173 -5.779465 2.083088 -1.2447014 -3.7713912 -1.0118365 1.1637931 -7.083046 -9.500033 4.2115955 1.0388826 -3.9967966 1.1152368 2.1413023 9.091191 1.3451797 -8.575577 -0.31481713 4.5209527 -6.953987 -0.27557877 -2.4100795 -1.3987713 -2.7210255 -3.9267452 -1.6741182 -0.45840108 7.6506095 -2.0312831 -1.0000983 -5.4887853 0.5865467 6.502608 13.371046 1.4894197 -1.3218608 -3.730711 -2.821599 -1.1618896 -9.584579 -4.925601 -0.96832705 4.811 1.8914617 -8.263227 -9.400751 -6.745135 9.892323 4.3616147 7.8151717 -2.6811428 20.221678 -0.23938967 -3.2111657 -20.30485 0.033367634 -4.4140844 2.6339617 8.948149	14-hydro-15-hydroxyajugachin A is a diterpenoid isolated from Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a cyclic acetal and a spiro-epoxide.
9261	-2.2617419 1.6298534 -1.3174579 -1.1771923 1.2741805 -2.0145817 -4.3914995 0.95416653 -1.0540093 2.0089927 1.1621331 -1.8668563 1.0307107 1.1809319 1.4268501 0.215947 -1.0214291 1.1945925 -2.7067084 1.3655778 -2.2245047 0.141237 -0.028880373 -0.995103 -1.0649667 0.026170217 -1.6821376 1.9675399 -1.2452174 -2.191219 0.62233824 0.02872565 1.6987879 0.8901477 -0.29430932 0.7368336 2.6704333 0.20458782 0.57909095 -0.113318875 -0.9074935 0.82700765 1.8057156 0.46715033 -1.691903 -1.9979719 2.6346316 -2.33284 -0.57266676 0.028638955 2.1215875 -0.12575932 3.000504 0.35296082 -1.3958684 0.45007902 -0.9925858 -0.3389553 -2.167994 0.09794831 0.54085845 -1.800863 1.0882556 1.4132313 -1.1767498 -0.44477156 -0.7165754 -0.63661015 -0.23531316 0.80738896 -1.1140198 1.7624819 -1.1060904 -0.3828035 -1.3544909 2.1425416 -2.205488 1.1789094 0.93254846 2.0592747 1.5366851 0.73235226 2.32552 -0.62953556 -1.9260191 -0.19385566 1.6076468 -1.5942404 2.2670085 -0.2428164 -2.713262 -2.5373237 -0.37040296 -0.040324032 -0.17751409 -0.14042117 -2.1888506 1.8472195 -1.4871712 -1.9143622 -2.2737398 -0.48535037 -1.1461446 -3.0410328 0.58098763 0.80015486 -0.41334924 -1.3862419 -0.7723613 0.56506056 -0.3309053 -2.8141437 -1.3016545 -2.0532985 2.143253 -1.6801244 1.475877 2.4529562 1.7308207 0.91608506 0.23671412 -1.4997092 -2.2178397 0.051812585 2.6816795 -1.4440216 3.238533 1.6525347 1.8232892 -0.111031294 0.8037916 1.3571309 -1.9926746 -0.33048382 3.1005573 0.9170277 -0.1782839 -2.822023 0.8123683 1.5996534 0.96528953 1.6495607 0.5138507 0.99842596 1.954432 -4.336564 -0.014890038 -0.32415313 -3.6677132 0.8551375 3.4721835 -1.1109121 -3.9605408 -0.09272433 0.410066 -1.585238 0.66486454 -0.6545891 1.0661253 -2.7906106 1.0697442 0.18601072 -2.27086 -0.4096855 0.46406946 -2.4276483 4.0764513 0.024426198 0.1311143 -1.2051537 -0.655938 -2.8314803 2.97798 -0.19175425 1.1519939 -2.6161733 -0.35168073 -1.3257196 -1.0117869 -0.24293622 1.3797444 -0.5761799 -0.99122757 -0.9038098 3.5203755 0.0012735315 -1.7494987 1.0438857 -2.0862842 -0.39066702 5.8115764 -0.5735048 -0.7569707 -0.8190757 -0.8600853 -1.2805741 0.06501541 -1.1184884 0.17064494 -1.4915969 1.9802437 -3.2866673 0.57261837 1.4395106 -1.2598675 3.0026248 0.19701698 0.7105973 3.7357776 2.1914062 0.5238092 2.7567449 2.4345357 3.1961122 1.1106298 1.0549484 -1.0625951 0.5890768 -1.8655857 -0.37986237 1.6238102 -5.972321 -2.921832 -1.4823159 -1.1713227 1.4059647 2.2429316 -1.9043461 1.919491 -1.5991983 -2.0762403 2.5275862 1.6978312 -1.017261 0.11572535 2.6779687 -1.1121144 0.55584323 1.2581778 0.6136155 -0.47303277 -2.7445054 -2.9702513 0.42588726 1.2125955 -0.8581184 3.1093805 0.75808984 -2.5162854 -0.89288646 1.2025161 0.63365597 1.9458736 -1.5087595 -1.2952417 1.0262623 1.6646528 -2.5694516 -1.6281953 -0.72945005 -0.7694355 0.85105824 -1.3492513 2.7407088 -1.7933104 -0.67293036 -2.4200258 -0.29912108 0.8579236 2.4347844 -0.2821486 -0.18972468 2.227322 2.795334 4.8801646 -2.2148538 2.0475311 0.66869813 -1.8489186 0.3370767 -0.5570852 -2.3520448 -0.7368036 2.322233 1.6404932 -1.3652318 1.4739492 -1.7770053 -0.84412336 -1.5534701 2.644402 2.0808024 0.6172552 -1.0021412 0.5877074 -0.5143906 0.1041802 0.46185005 0.6890262 0.08800504	Pyrazine is a diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. It has a role as a Daphnia magna metabolite. It is a member of pyrazines and a diazine.
3033	-1.9219396 5.3926444 -3.4262307 -3.9444656 2.625376 -4.8712006 -6.5756564 2.7159147 -3.9044 -0.66204685 4.4715014 -3.9667373 0.32007274 3.3452675 2.8352137 -1.4573264 2.9196596 0.41694528 -9.329489 4.562799 -5.5530195 -3.8383183 0.8970437 -6.404156 1.5378126 -0.21855758 -0.42221645 5.390718 -0.41066194 -4.842231 -2.562976 -2.822346 5.8776865 4.3859873 -1.1442113 7.010642 2.9985294 3.1055715 0.315378 1.5559882 -4.8999953 0.2173701 3.0972478 -4.859741 -3.3167248 -2.169156 6.803827 -4.7489333 -2.3870685 3.6126068 5.5283213 1.9258742 6.2835717 4.0901976 -0.103807986 1.4753243 -2.6423342 -3.429348 -5.697262 -0.87810963 1.5933539 0.98493487 1.4111661 2.86699 -2.455036 3.4930253 -0.07518692 2.4504242 -2.1738327 3.0737872 1.3813443 4.992415 -1.7389386 -0.5355719 -1.8444173 -0.41229373 -1.2177782 3.9698386 6.9050646 7.0462284 2.158044 -4.0191083 0.36689526 0.19296941 -1.5601368 -2.0323477 -0.14349627 -0.2043398 6.4875665 -0.28518146 -0.9499094 -4.525649 0.107340366 3.3824337 0.86350065 2.7402701 -1.7729087 0.9766206 -7.380865 0.35190588 0.044312697 -2.7293518 -6.5687513 -3.3725538 2.359125 0.25490943 -0.0026695132 -3.0741065 1.6037148 1.5921946 -2.6516788 -4.899119 -4.182616 -3.2941437 2.9633145 -4.3233147 4.865081 3.316165 -1.6298245 5.099277 1.9443572 -3.9945912 -4.6571536 -1.5348237 6.2334847 -4.1919794 3.9320018 3.2578607 0.11683751 1.1501482 5.3827815 -0.5855319 -7.1800613 5.1299086 5.786974 2.9759912 -2.6816015 -4.6880426 3.4254656 3.9967895 -0.39689597 -0.692562 -0.2071485 2.1860337 7.66896 -8.8357115 -3.0202954 3.0546377 -7.068486 0.8335934 7.948043 -4.749398 -9.058144 1.6144162 -0.26734662 -0.82457197 5.7152815 -0.64888525 -0.2954338 -6.292334 -1.8870164 -1.6857473 -5.613324 -2.912605 3.6502347 -3.911348 10.898593 3.9239957 -4.0247316 -2.5317767 -1.639289 -1.0083975 7.920766 -2.1485734 3.9070718 -4.200354 4.247743 -2.1621358 -5.5985923 -0.8959391 7.8498645 0.15811877 -3.9414392 -0.9263397 5.4391313 2.420509 -7.224324 2.8914812 -2.3371851 -0.33865982 8.46046 -0.7689798 -0.52932113 -2.6108012 -5.4737587 -2.2873347 2.8177404 -1.5506628 -0.89865524 -2.3161294 0.5731137 -9.600441 2.7652256 2.2615304 -0.29532832 0.9065171 -0.21369827 -1.4481485 5.633869 1.8161259 -3.4543893 8.706634 3.1139245 1.099601 5.5518236 0.012933619 -4.89349 -0.11410793 -1.0548363 -2.2216985 3.5667217 -6.045333 -6.555843 -0.7353871 -5.281399 1.0434113 5.74337 -4.898465 1.9500018 -3.0099843 2.6282482 7.732522 1.8246825 -1.5521083 -2.2111235 0.58929056 0.13676514 0.62096936 -1.0940443 2.2375104 0.5302137 -5.3786497 -2.765104 2.3208163 -1.614838 -2.8562458 4.6608143 0.1740498 -5.4450946 1.7458334 1.8787106 5.202214 3.2139559 -2.6718142 -5.511898 -2.019895 6.012177 -2.4604301 1.3561449 -6.447327 -0.9159139 -2.575639 -3.5699933 3.9780622 -6.2814374 -1.8364303 -1.2014643 1.3472804 1.1088291 3.1217465 2.433838 -1.7544947 3.1664562 8.219042 9.347517 -5.5941305 1.3794577 5.4784074 -2.0569022 0.09345622 -8.472029 -6.055836 -3.5003726 5.5775948 2.5972238 -0.6904615 4.842749 -1.1347932 4.014393 -3.2246795 3.6624594 1.5482762 4.4556227 -4.1463556 3.2718592 -2.4048083 2.3759408 3.6687913 0.6371319 3.5069141	Diclofenac is a monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position. It has a role as a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen and a non-steroidal anti-inflammatory drug. It is a secondary amino compound, an amino acid, a dichlorobenzene, an aromatic amine and a monocarboxylic acid. It derives from a phenylacetic acid and a diphenylamine. It is a conjugate acid of a diclofenac(1-).
118796869	-1.5068849 3.382056 0.17510736 -7.5233088 -4.2750773 -11.333541 2.743948 6.2815013 -2.7109427 4.2513895 1.007381 -7.3983703 0.65145326 -4.6779904 -1.725905 -5.271329 5.185611 -1.7235079 -9.129778 5.670896 -7.661633 -7.9884644 -2.1667016 -11.514134 -4.0452967 2.7019973 6.124217 6.766515 -6.470315 -9.577349 -4.05671 -3.3467512 3.7196102 11.050708 2.222852 8.686113 0.49002942 9.226927 1.2802467 14.414289 -5.585692 1.1652395 0.03289692 -1.251771 -12.807017 1.4114405 1.2493588 2.7595124 -4.6072373 6.9008017 6.1344233 4.3222265 3.540718 7.9927874 7.152072 2.7357166 3.3781922 1.8638344 1.212915 -3.9196482 2.7020483 -8.901747 7.361516 7.20768 -6.932735 4.038846 5.88109 2.545843 3.721508 0.4870137 4.2774234 7.4264464 -8.889437 2.2117302 -3.960346 -2.9371135 -5.75947 -0.1552844 2.1856976 4.8952117 -7.667192 -7.6529245 -2.0154953 6.434879 6.527517 -5.4959097 -2.135228 9.2511635 5.36505 0.4640665 -1.6943686 2.2278833 0.95864826 7.220428 -0.98240495 1.1563175 1.7043698 -3.2333794 -4.1399364 1.0054448 3.1467626 2.0181525 -6.171959 -6.6724796 -3.2925303 -1.4229164 -6.8239083 2.3740628 0.57888925 8.3629465 -5.917878 -2.376727 -8.263713 -1.1846868 -1.5380597 -2.1560028 1.7813556 6.971358 1.6325849 7.23936 3.340117 0.72024727 -5.955689 -4.3709354 1.7810566 -6.7563496 10.268364 11.2524185 -3.932778 4.8232303 9.457549 0.47571638 -8.546151 6.3568616 8.571598 -0.4273678 -1.261777 0.91663414 20.01175 0.066078454 -4.3590994 -1.8827064 2.533795 10.149986 12.202646 -16.125166 -5.3774805 6.844061 -6.5461473 2.6540782 2.6695685 -4.7057815 -8.752128 3.8814864 -0.9872999 2.3262935 10.390812 6.704911 12.469206 -1.9169836 -15.272781 2.0737567 -4.588223 -7.083475 -0.28618878 -8.397186 16.42399 6.9042654 -7.943461 1.9211515 0.75463474 6.353441 5.251942 3.484962 0.0996144 -3.3366554 17.111317 12.585637 -10.611643 -10.240069 8.661201 -5.9187226 -9.108171 6.105743 7.9667435 5.24418 -6.657606 2.214939 3.3843133 6.696718 12.200829 8.836699 4.7779274 -4.594719 -2.5980358 4.4188023 8.465671 4.4228415 3.0528762 -2.5698566 -10.7915325 -2.9793503 3.4424782 9.447313 -4.233763 -4.5828614 6.4882708 3.3210888 5.939455 6.2872987 3.1946018 3.2684162 1.4859561 -4.7165494 8.695699 0.77112794 -12.264719 -3.5418901 9.865762 0.40512413 -0.81449103 6.448485 -8.675288 8.032469 -13.357809 -0.5933339 -3.3044572 9.630035 -6.145621 4.0045457 3.1586983 2.7870016 -9.173664 -3.6536145 0.7903953 3.7599359 8.138086 0.058431238 -6.068654 -0.5886199 3.3835948 1.3416699 -3.8088622 0.038941473 3.7255647 -7.296014 0.315624 -1.1664517 -8.134784 0.49936208 12.401238 4.6062617 -3.136815 4.9020762 -4.3650975 -1.0029855 11.069357 -4.599714 -0.24054268 -2.1636755 2.2394109 -8.467541 -0.86792815 -1.2035767 -0.20600584 0.8373164 5.852856 -0.93045104 6.8565755 -6.321312 -3.6763604 2.7054024 8.091028 8.471622 8.428728 1.1838672 -6.3060465 -1.5675973 -6.504492 -2.7744417 -9.972675 2.7177472 1.4026735 -1.7621015 6.6752715 -3.3472114 0.53989 -0.8308441 7.356882 0.046474233 15.431397 -4.7369175 8.660689 -5.174579 -3.030125 -10.24257 2.1968615 1.1527072 12.279255 5.6625905	Beta-citryl-Glu-Glu is a dipeptide that is Glu-Glu in which one of the amino terminal hydrogens is replaced by a beta-citryl group. It derives from a citric acid and a Glu-Glu.
70697758	7.260545 7.621261 1.8138239 -7.327881 -10.812683 -14.226601 -6.3375177 0.82055205 3.6007512 15.800751 12.5353565 -8.565857 -2.7795405 17.143324 5.9150305 -1.7557528 26.117788 -4.7351975 -22.779926 11.058108 -11.057497 -19.107363 -8.989334 -8.591565 -14.961484 1.1857778 3.616805 27.331831 -3.9613202 -11.550315 1.8016628 0.7452086 0.7062762 14.430456 16.944046 4.013927 1.723851 10.543283 -5.9730554 4.6967754 -11.776928 6.416892 16.151917 -8.044361 -7.2472687 -6.28909 8.499369 -2.338648 -4.8310957 15.14394 14.459293 -5.5204043 12.466427 1.4391601 8.748375 15.722266 -0.08569969 8.412342 -5.519476 -2.5982437 11.187535 -15.1383915 -0.8541659 20.75214 -6.69641 -3.1137235 6.9044642 7.52323 4.253893 -4.166057 -8.294285 8.561917 -16.72934 4.686163 5.6906705 -5.8954883 -9.97667 17.084318 7.9148684 10.763518 -8.368151 -4.413196 -1.2557294 12.661825 7.0453525 -10.400433 8.4263315 -3.2341962 20.764126 -5.922047 4.947074 -5.700101 -3.0899842 6.791563 -2.003523 7.867782 4.0446563 6.968383 -7.7248425 -3.2344472 4.176671 -11.799134 -11.894482 -1.6928849 10.200091 7.2196093 -11.560724 -9.911247 -1.8496249 17.076832 -16.52945 0.6386452 -1.9469404 -4.979054 11.5936365 -9.233373 -0.5043155 2.208734 10.172113 13.936804 5.5110273 4.1890717 -7.743481 -7.160421 14.859424 -24.627773 19.156324 12.541373 -6.8238626 19.206808 9.386207 1.3828391 -21.146877 11.951424 19.83489 6.589812 3.9296484 4.356217 19.891104 14.563778 -15.79163 -1.919939 2.057052 11.311282 16.25392 -20.026627 -11.887011 12.747296 -14.454916 2.460338 1.7659883 -9.048708 -19.293592 9.006437 2.2272081 0.56271994 10.446698 10.056316 19.25263 -12.09987 -15.464013 4.475106 -13.453378 -10.504571 -13.897236 -2.1719043 28.945862 12.453468 -15.102061 -6.032286 5.306754 15.317095 5.152757 5.195205 -2.159073 -8.961343 11.63023 19.563858 -12.180436 -0.0072802603 4.622409 2.8922694 -16.615948 2.4219577 9.321393 0.12669393 -11.173795 4.1305814 3.2232356 5.3710794 15.670318 9.738283 9.208105 -10.297747 6.8010654 5.656393 12.95971 -1.3713909 3.2951655 5.547863 0.88609326 -5.302142 10.80776 15.737175 2.916056 5.1181083 8.181755 0.14361164 8.0146885 12.562893 4.21406 2.6615086 -7.9503775 -7.779937 4.4139795 9.405645 -6.0074224 -1.2314489 5.8121357 2.5578132 8.237121 -11.132419 -9.802498 3.927198 -10.144321 -12.368729 -2.3235888 6.168013 2.1844265 6.266205 5.79013 8.195139 3.2998743 -4.301177 0.3447016 5.9850183 8.839306 0.28397304 -6.4906807 -13.971249 -5.392965 0.8640982 -7.1742992 1.2035908 -3.7027307 -2.379955 0.44261312 3.7536192 -9.60639 -5.2464457 6.1797404 11.211444 -2.1739726 3.526905 -3.3544195 11.387865 9.520452 -10.33988 0.97751236 2.0245643 -11.386659 0.9920372 -8.092529 -0.22843105 -6.2204914 -8.490196 3.1092637 0.0064618587 12.189353 -1.1141882 0.21328343 -4.258879 -1.0699221 17.155008 20.541235 -3.4878595 -6.3860044 1.7979416 -4.10794 -7.492158 -22.346819 -7.2012634 -8.002598 5.089825 6.789787 -11.883507 -11.437319 -6.2384915 20.901949 6.734315 14.410777 -4.1229167 28.921852 -2.1925201 -6.237308 -25.722385 4.2383175 1.01603 7.093059 12.0256405	Saponaceol A is a tetracyclic triterpenoid isolated from Tricholoma saponaceum. It has a role as a plant metabolite. It is a triterpenoid, a tetracyclic triterpenoid, a tetrol, a methyl ester and a secondary carboxamide.
124069	-2.179102 2.7388167 -3.750298 -0.63220054 0.109936416 -8.0998335 -8.8122425 2.4298444 -0.5835777 0.1346889 6.8273067 -9.453974 -1.1899236 13.582198 5.582114 -0.28172302 6.3416924 3.6247056 -9.819586 5.4631224 -2.461347 -3.7824905 -4.7988563 -4.3966627 -0.11960508 -1.4690213 -4.8652534 11.1002865 -0.6186745 -2.4646335 4.222785 -4.2902913 6.178255 3.6059518 1.3707243 3.2405741 1.0654035 2.3747313 -1.2489645 -5.749339 -3.2174616 3.2335947 2.008552 -4.883335 3.469561 -5.718278 10.580641 -7.0852795 2.0699048 2.7169256 6.2600594 -4.405616 5.979996 5.041888 -3.2438529 1.4029701 -8.844582 -3.777513 -5.9999514 -1.2101109 0.2948209 -2.6010294 -5.1916466 5.1474423 -0.8140291 -1.4761186 2.3382986 2.5989692 -1.8160872 3.6036472 1.0785341 -2.5861905 2.0563335 -0.7945396 0.32550648 -2.602893 -7.781722 14.37005 11.714636 6.0848446 1.8492628 -3.4049072 2.0236807 2.9481838 -0.09145639 -2.7344985 2.5048027 -7.5303555 13.683498 -5.8596263 -2.6512194 -6.8022976 -2.0729797 -3.3416545 -3.3694518 3.679527 -1.0138305 0.87123317 -4.3657184 0.40004456 -1.333478 -9.837898 -8.799765 -3.99014 6.9632635 4.020654 0.91316956 -5.108914 2.7761986 2.3496873 -2.3769743 -1.1866138 -2.6791732 -1.1292976 12.31816 -5.714774 -1.3259177 0.17014992 6.39703 7.607527 2.3237329 0.14042297 -3.4402442 2.3928304 10.638971 -9.986876 7.169191 9.496299 -2.6399503 3.6062675 1.7068791 1.8407359 -10.288249 0.74004835 12.550872 7.1616926 0.4557143 -4.1015377 1.0910047 8.547726 -1.5573334 -1.0182889 0.91494733 5.621478 5.8446536 -4.4718356 -1.7762744 0.20216975 -9.187465 -0.92153037 6.694499 -4.1675835 -14.039122 2.2163305 -2.101233 -0.15408942 5.211168 -1.5443375 -0.5946235 -7.9640484 -2.8584108 -0.6472755 -4.1820846 -4.3606367 6.2463107 -3.952435 10.142591 4.73036 -2.4328706 -7.461781 -1.3757787 1.7837068 8.106517 -2.0311878 0.5311391 -1.4885333 2.2900488 3.267031 -4.397301 5.562255 3.9027908 -0.22716984 -8.967148 -4.7409925 4.6685286 -0.96268916 -5.5380535 3.4911146 0.16297919 2.806638 7.8916883 -4.8709474 -0.1924541 1.1431749 -6.1342864 -2.7919247 5.6506047 -3.0634124 -1.1150148 0.6369524 5.944488 -7.8284135 1.9723454 2.7907214 2.9106426 2.6520395 0.3506962 -4.1221633 4.8988504 2.1864274 0.35450172 5.52452 2.5486968 -1.428552 6.022716 4.7582617 2.6209884 1.6908756 -6.8109903 -1.0931987 7.1589527 -11.928072 -8.110104 -7.4637833 -5.1039553 -2.6855745 6.741087 -5.4840574 3.2903647 -4.6940007 4.102634 6.5281796 6.8113565 -1.3441374 -0.2580437 1.2851208 -4.4150124 4.095445 -0.744907 -2.5122564 0.14470993 -12.764769 -10.289974 1.7280741 -0.03495425 -3.862328 6.441429 2.5583313 -8.281992 -0.10281891 5.1887126 9.0004 8.824115 1.0773348 -6.41245 -0.48257312 5.007005 -5.1440525 -0.68718016 -10.638192 -1.4923325 -5.9675817 -6.2520475 5.105221 -10.780531 -0.7632917 -4.829494 2.264567 1.7675297 7.0976386 2.923472 -6.029421 1.3637593 11.055292 12.939561 -6.85519 3.0927773 6.7721457 -3.8744004 -2.419384 -14.725856 -5.706548 -7.704443 11.184363 4.158892 -5.970835 1.2907553 -1.9209613 7.427173 -0.14784704 1.2408199 1.7552991 9.275543 -4.4978538 3.8656316 -7.120457 0.39043754 -2.7923381 1.2097515 6.526655	Dihydrosanguinarine is a benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine. It has a role as a metabolite and an antifungal agent. It derives from a hydride of a sanguinarine.
72551520	13.179056 28.523458 8.728184 -14.711887 4.257878 -29.07718 -12.840082 15.881762 -8.529602 22.640657 35.041763 -19.827047 5.4902806 9.549349 8.8673525 -14.48968 11.454758 8.358735 -43.507423 14.27186 -20.24053 -17.43161 -16.053263 -26.994228 -23.680517 14.671346 6.7625747 31.440605 -14.006478 -21.077698 -0.606709 -9.138929 -3.4940102 19.118036 37.044846 17.282997 3.900887 29.475359 -0.2758688 11.3945 -9.05813 -14.37588 -7.192492 -9.588429 -25.876192 5.3899894 7.533 1.2638335 -8.287745 11.4038105 33.082268 6.595672 22.565802 16.991278 20.934732 -13.766676 -0.42394844 -0.06222649 -7.9842 -17.014776 6.0082207 -22.502544 6.0753827 27.81735 2.462482 0.959075 9.6461315 1.4550779 11.385812 -13.577512 6.331881 2.6971734 -23.168747 9.089335 -3.1573992 7.8374844 -21.813295 18.267365 12.265887 8.700085 -13.1514225 -8.23328 2.7323627 21.784319 5.3884645 -2.8087928 9.163243 6.420633 28.58955 -20.228449 -0.60150796 3.4460526 17.834572 -2.0795114 -11.501983 -2.0852723 13.048851 -0.34521216 7.703475 10.135948 15.206954 10.314497 -16.614004 -1.6932242 -13.082759 5.292436 1.0829962 -0.9483172 14.7176 30.102352 -23.910917 -2.180335 -26.157606 -9.880384 14.165346 3.5456223 -14.841754 10.5320015 22.841686 24.338995 38.083504 -3.094398 -17.553278 1.1239493 25.070765 -48.326015 39.17512 32.94984 -9.074888 34.336536 24.548695 -12.247216 -21.843477 20.619429 33.634903 -4.4795175 14.010469 -1.210869 38.22217 20.498276 -3.4678159 -5.7770047 9.083573 21.003994 36.098625 -40.71779 -9.295373 38.859585 -31.32395 -0.5284231 12.60799 -1.5296696 -33.43858 4.0751047 -8.911482 6.695111 14.611672 30.10015 39.332806 -14.517534 -25.101109 11.106422 -20.711113 -16.5256 22.875086 -8.729963 26.41541 25.668156 -21.315111 6.1152105 6.3692117 20.815659 9.009773 -2.0610683 1.5597446 -3.5298243 36.684006 11.35931 -7.685561 -11.165157 1.3908571 3.8463624 -11.57317 -4.272778 20.361198 2.839384 -7.8424344 -5.75749 8.955642 8.491901 15.17553 25.350643 3.2994761 -4.8472238 -2.8421452 12.878349 10.883784 0.87459755 5.619883 2.8906457 -8.157253 -7.5740113 13.491602 15.241575 7.772615 -4.0180573 3.8728893 -10.679706 16.612804 7.6564803 -4.035923 6.747765 11.205873 -9.271206 4.193022 4.792137 -0.93414366 -2.5802948 19.497494 -6.19489 -7.60718 5.349511 -16.98751 10.613736 -36.646908 -2.5732996 -14.825262 -4.7097783 -4.809639 5.7330065 5.010526 15.191071 -5.958745 -13.487994 5.1070547 1.5870439 30.732372 -9.328761 -12.463879 -12.498858 3.4795544 -2.8900254 1.392432 -10.601896 11.000563 7.464667 -0.007136315 -5.261051 -8.378073 17.420918 24.455734 9.4865675 4.714493 2.4693491 3.5962265 0.21723008 17.422668 -22.305185 -17.112457 -12.255161 5.1280503 -13.189294 -8.595611 -8.977563 9.558684 -1.5634321 15.364628 -1.6624305 20.888214 -8.92257 -7.617197 2.827545 12.785941 2.2090304 16.581612 22.503923 -1.0512993 -9.428833 12.428936 -3.3544545 -6.624483 2.144996 -14.722242 3.7740142 21.943823 3.921901 1.6799301 -14.150773 15.714472 6.5481105 20.569508 3.2526166 19.190945 -6.7254667 10.454758 -15.6232605 0.5766802 10.555114 5.6388955 8.753226	(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA.
57288566	-1.3551478 4.7578177 -1.2695984 -6.1947217 0.6311874 -8.493213 -3.4487212 4.167752 -5.070982 2.0469186 3.8607779 -7.105107 0.39591718 -1.060301 -0.9407722 -4.7655096 -0.22601947 -0.7465201 -7.9708385 3.7407496 -6.111743 -3.4772096 -2.4823613 -6.0182586 -0.9791225 1.7270663 1.7724903 3.3806593 -3.3425398 -6.574638 -1.3894289 -3.1030352 1.8747147 4.320957 1.0248897 3.6144319 -0.23856036 3.2603054 1.3101401 6.6432424 -3.7709005 0.855689 0.2606471 -2.1817496 -8.727672 -1.1144323 1.2255228 1.3272942 -3.4487507 4.5303326 4.9971976 2.1557956 0.3893491 3.7665539 1.6319355 -0.7712883 1.3887173 -2.0130777 -2.5694907 -1.7130325 -0.7143733 -2.4219007 4.236711 3.3538017 -4.4980593 4.940499 2.307749 1.5661714 -0.6376666 2.4593983 0.9688016 5.463494 -5.8485427 0.386342 -3.2564518 -0.72095954 -2.750438 1.2259094 1.3235292 7.139336 -3.9733965 -4.241562 -1.553215 3.5761633 2.4319286 -2.4925692 1.5364082 2.2768583 4.5536494 0.4377243 -1.1723135 -1.6451675 -1.3803414 3.335476 -0.8290315 0.78474826 -4.0635467e-05 -1.1578871 -6.168413 0.8959637 1.2862115 1.094501 -4.102994 -4.142478 0.7597183 -1.6757405 -0.07488707 -1.6085209 0.23639137 2.860093 -3.0465257 -4.5421658 -5.8677588 0.08259736 2.7301865 -2.601749 4.8512115 3.4041755 1.8424609 5.1918035 1.2482866 -0.6936359 -5.414589 -0.45948064 4.6342573 -5.796172 6.1943917 8.287828 0.70517856 -0.053503595 9.14642 0.93219745 -5.693527 4.840029 5.5469413 -0.28064197 -3.305964 -2.4298062 7.896369 0.2907617 -1.11886 -1.3767915 1.7025582 5.543084 10.204677 -8.509265 -1.8715563 3.7424827 -6.362524 1.499948 5.9572616 -3.0515847 -7.3779902 1.7557774 -1.2047846 0.74051386 6.06184 2.7878184 4.8179836 -4.8049426 -6.4897914 -0.2817984 -2.6650164 -5.4766417 3.2114263 -5.474607 11.293386 3.4266503 -3.5915637 -1.1162165 -2.3741143 2.325092 3.9571035 0.37754932 1.4647632 -4.449005 10.120512 4.679315 -9.073255 -9.097535 7.5372233 -1.9475621 -6.1048064 1.3226255 5.959609 3.5378966 -4.940822 1.1920367 2.163399 3.4299743 8.39428 3.746504 1.4853635 -5.171279 -4.929164 0.6695804 3.1039467 3.1377904 1.0689591 -1.8758926 -4.6474276 -6.3474584 1.1621981 3.4118474 -0.07427378 -1.7663035 3.9906986 1.3999861 5.634305 4.236505 0.88339967 3.929085 0.95008475 -0.47951525 4.2658234 1.9766588 -6.524153 0.6950231 3.559366 -0.9267885 0.72237706 -1.0873581 -5.7568493 1.4394007 -9.832118 1.7120179 -0.006065175 -0.11417895 -5.304467 2.6123753 0.4055839 5.3866963 -4.5029144 -3.0202188 0.60381824 2.5212338 2.9050224 -1.0242791 0.42731342 -0.2997465 2.027444 -0.5049076 -1.8319314 -0.17397818 0.20672226 -4.9339285 0.6495835 -0.9113076 -4.434567 2.8323822 5.3389425 4.270387 -0.8005123 2.2988439 -3.427297 2.0585747 6.752703 -4.5195894 1.5429606 -3.4877753 0.11280359 -5.4450736 -2.5080955 1.0122048 -0.18324387 -0.15167314 1.9530046 3.1234515 4.487268 -0.8537627 -2.2678673 0.14185588 3.4609957 5.9523387 7.683105 -2.2693057 0.18737668 2.4167998 -2.0890558 -1.5966175 -5.965551 -3.676404 -1.9824846 3.374215 5.7479124 -1.662839 3.1084466 0.5745713 4.029539 -2.2037904 7.9663644 -0.9547958 4.5965133 -2.7388127 -0.42332304 -5.4016666 2.4914975 0.9428891 2.9085834 4.5297832	Gln-Phe is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-phenylalanine. It derives from a L-glutamine and a L-phenylalanine.
12773793	-3.321577 10.18404 -2.104192 -5.7765665 4.5284514 -10.366318 -16.767553 3.6299984 -3.8396358 0.4434777 11.325406 -8.864904 0.7362917 7.9381657 2.5576255 1.472328 -1.0635229 2.690595 -15.400369 6.2976146 -10.364408 -3.2314909 -1.6726961 -9.36724 -1.9850982 1.0577297 -4.4031515 10.734393 -2.6049893 -6.644637 -2.5021558 -5.380955 7.2466617 4.271631 -0.6408537 7.9236217 5.976563 2.4971356 0.41103622 -0.8959317 -6.572566 -3.3132737 4.350399 -5.300242 -4.6517944 -3.9636703 10.971918 -8.742038 -3.4455416 2.604852 9.3225565 0.66409796 9.272778 3.6572945 0.9587681 0.55537593 -4.1388216 -5.4074354 -8.153053 0.093143895 -2.2159946 -1.5249586 1.7011054 5.009857 -0.5939726 2.5856097 1.3857155 1.3618367 -0.56873393 4.0874305 1.2261862 5.571012 1.2502648 1.0886577 -5.2559385 0.2211119 -2.0085282 6.8851957 10.702163 8.234823 2.8219714 -4.5712843 2.5376606 -2.3676677 -2.7396762 -3.621986 2.9120228 3.4366808 12.729028 -0.9065996 -2.6377666 -9.304081 1.9052938 2.2029128 -0.5551421 4.4104614 -3.297606 1.3155996 -8.6432 0.7274332 -0.35179204 -0.82354945 -8.449186 -5.7692995 1.6612048 0.27274418 1.1124045 -3.565268 1.6509335 5.716463 -5.1173496 -11.016705 -5.1078076 -4.0713654 7.179803 -4.2589617 2.5027444 3.3743067 0.8290675 5.6363688 4.7716837 -6.383496 -9.228503 -2.7836666 8.021128 -6.5105124 8.701729 8.2795105 2.5629697 1.5822669 4.21539 -2.2138584 -10.892417 7.2080584 9.125293 6.1579094 -0.8401756 -5.4273586 6.7537084 3.294419 2.5713942 1.4090147 1.7821362 1.4652125 11.326056 -14.09669 -2.7489398 8.87935 -9.381895 1.5477904 11.002515 -4.33527 -10.786183 -1.3254462 1.7638516 1.5229748 8.778622 1.449498 -0.53532034 -6.2702875 -0.7262028 -1.7338204 -10.029906 -5.2326927 3.0625238 -7.811786 18.834349 5.179274 -5.4409747 -2.5781517 -0.792386 -2.4033842 10.381851 -5.620006 6.102307 -7.537099 7.709172 -4.111734 -7.387941 -0.29765248 7.301415 0.29138616 -7.190143 -4.34909 8.883957 2.3803496 -8.887082 4.7236567 -3.5396519 -1.313585 15.426244 1.3527699 -2.0475338 -4.3486943 -7.503948 -2.778926 1.9899849 -5.1719375 -2.5531735 -3.8418603 2.4174273 -12.207279 4.575518 2.757403 2.44111 2.8529332 -0.025420964 -3.328795 8.588453 3.5665517 -4.7220097 8.851608 4.955301 4.7971706 4.3249855 0.70672125 -4.511639 2.5197823 -2.9941204 -1.9458823 7.3812203 -16.13802 -8.9425535 -4.058592 -7.3430963 0.97070456 8.463551 -10.601643 3.475619 -6.402952 3.6064332 12.149616 4.7434115 0.13495047 -1.3024429 0.7547021 0.41386172 3.8277528 -0.94999784 4.63636 1.7996937 -8.674937 -4.8479624 3.8258402 0.032778017 -3.143416 8.509483 1.4428146 -9.151361 1.2166575 3.5294142 8.219766 8.666139 -4.770662 -8.139981 -3.336457 5.0515594 -5.1030064 -0.29111657 -7.7018356 1.1773726 1.1204 -3.3829083 5.915558 -6.9965973 -3.8654733 -3.1707292 1.249134 2.0830283 6.249753 2.9161944 -3.5678232 2.8755233 9.980211 19.415619 -6.6229315 6.165949 4.642435 -4.514083 0.9644967 -8.427665 -10.32334 -6.6619043 7.9483724 5.0079994 -0.10598619 3.923455 -4.65425 2.4549425 -1.9822721 4.877485 7.1136503 5.5000615 -9.57602 8.124312 -0.79498744 0.989176 3.8003983 0.98125523 2.0731788	(R)-econazole nitrate is an organic nitrate salt prepared from equimolar amounts of (R)-econazole and nitric acid. It contains a (R)-econazole. It is an enantiomer of a (S)-econazole nitrate.
90472060	-2.2008557 66.59078 13.757598 -130.39017 8.043618 -129.0714 -27.754623 58.674335 -63.12456 18.632265 58.68919 -100.12603 -0.5784022 -48.274857 -26.95477 -61.86235 -3.1485398 -8.525101 -98.62211 57.421562 -110.20872 -68.4801 -55.344223 -110.64633 -45.35952 40.313473 75.114876 66.55814 -58.964092 -98.5449 9.015497 -56.047977 -2.0456233 92.839294 47.28213 63.376953 -13.988865 74.101974 -1.9619086 127.17494 -39.273476 -20.697435 -20.458353 -6.06336 -142.02301 -13.708263 5.1265745 40.92887 -37.949326 95.885956 81.57156 41.259216 16.498238 63.625137 69.33545 -24.63598 74.780815 20.222036 -17.350353 -41.447697 -6.4459705 -53.952682 102.90612 59.281834 -72.51227 57.477955 63.173138 38.928436 1.8002483 16.405563 2.594456 83.78701 -106.59856 9.86746 -58.428715 -4.2327046 -69.26186 -3.8036854 27.89034 99.04163 -122.378174 -69.035545 -46.82551 96.35732 76.50658 -56.66228 15.9321 64.92228 103.8589 -4.5562763 -13.354969 9.317927 -22.88279 68.49046 -14.708385 21.237814 4.2108374 -13.240678 -59.57312 47.10061 32.860317 32.77565 -69.3372 -59.87679 8.491807 -46.10197 -42.536182 -5.575166 -9.589806 108.016815 -95.40766 -63.265636 -88.2062 28.251425 41.73766 -49.626755 26.6907 77.03813 35.756924 94.10123 56.72093 -6.76464 -76.391205 -5.2866273 71.688446 -121.63938 147.12134 147.00032 -6.0981054 56.263065 157.49744 5.32285 -96.25056 114.63268 95.79568 -35.009033 -36.222633 -21.587933 173.59009 7.5071054 -25.964817 -50.66505 39.20548 98.49096 128.79172 -151.7786 -30.649906 88.41011 -111.555466 1.049529 47.80041 -7.5153637 -64.50997 42.13593 -26.78896 -9.510913 102.11983 59.56076 114.60757 -60.861855 -141.22684 -1.1934124 -72.43843 -98.6658 42.654137 -97.61204 161.0475 55.621468 -72.72054 9.023589 -42.64605 70.86979 38.654316 13.179504 -4.7494326 -59.33085 157.2105 141.32254 -165.23677 -180.02338 96.61567 -22.513075 -62.381573 58.85342 94.03423 45.98212 -34.303513 24.544548 51.166676 93.82185 119.72906 94.99119 23.436108 -67.23983 -50.757195 14.921776 48.43694 52.4961 29.517447 -19.326303 -57.067818 -74.07311 37.73692 80.85533 -12.665164 -36.985428 72.8316 56.819603 62.4532 70.82522 20.555124 12.361501 18.994204 -30.737993 40.187122 56.51173 -110.561424 -10.430169 45.138855 4.6082935 21.04018 36.363586 -68.09055 36.610485 -138.23598 9.802589 -30.135473 33.4573 -94.43571 69.25418 -5.3247046 24.496862 -115.433685 -46.423237 44.068867 45.406815 75.9213 2.0605872 -15.768523 21.692852 55.57633 5.614813 -15.420127 -20.133389 41.682102 -53.07336 -1.0831784 -12.934482 -70.52466 49.630264 121.819466 50.590183 -0.9404449 52.958584 -51.35447 2.1486292 115.116295 -61.66162 30.284056 -28.529411 24.483627 -89.47466 -32.52692 2.7678492 23.134905 9.568978 41.741135 58.492214 102.16365 -49.016308 -32.102856 3.275051 42.05886 67.88012 116.59147 -24.927353 -20.489471 4.774522 -41.28121 -19.010288 -81.01502 -1.0269822 -16.10664 38.929214 105.19465 -7.0203853 11.030982 18.265247 57.835373 -32.895233 146.09122 -18.858574 89.315186 -51.535652 -22.077633 -109.63263 22.584753 3.023833 65.092545 52.877235	Lixisenatide is a forty-four membered polypeptide consisting of L-His, Gly, L-Glu, Gly, L-Thr, L-Phe, L-Thr, L-Ser, L-Asp, L-Leu, L-Ser, L-Lys, L-Gln, L-Met, L-Glu, L-Glu, L-Glu, L-Ala, L-Val, L-Arg, L-Leu, L-Phe, L-Ile, L-Glu, L-Trp, L-Leu, L-Lys, L-Asn, Gly, Gly, LPro, L-Ser, L-Ser, Gly, L-Ala, L-Pro, L-Pro, L-Ser, L-Lys, L-Lys, L-Lys, L-Lys, L-Lys, and L-Lys-NH2 residues joined in sequence. Used as an adjunct to diet and exercise for the treatment of adults with type II diabetes. It has a role as a glucagon-like peptide-1 receptor agonist, a hypoglycemic agent and a neuroprotective agent. It is a polypeptide and a peptidyl amide.
82170	-1.8584616 6.133238 2.1509817 -3.5909748 -3.0600095 -7.158922 -3.2426116 1.2162309 -0.91528475 0.9630039 3.5402343 -5.6163692 -3.1471815 2.4998116 -0.21554619 0.660269 -0.75146645 -1.9312615 -9.308567 3.4906712 -5.2740126 -4.7875376 -1.9197352 -4.1678834 -1.8843522 2.6663086 1.5541561 2.4525661 -1.1550417 -5.768627 1.8022113 -3.9423735 -2.0764163 3.3061278 4.858164 3.396349 -2.2459593 4.1858873 -3.1232746 1.5545924 -3.2753844 -1.3611789 -1.464252 -1.8413349 -2.5059042 1.3065779 -0.26365364 4.1297464 -1.6771791 6.3578744 3.5404425 1.105486 2.2687776 1.2694622 2.6238983 0.27721524 2.9399676 3.5811627 -1.8687906 -2.5129473 0.087862074 -5.1311774 4.886523 4.4933605 -1.2816298 -0.68681073 3.507817 0.2719337 -2.6801252 0.6105507 0.7622087 4.3137517 -2.4479754 0.5903444 -3.1610827 -0.18229316 -2.6860237 2.2893412 0.841028 1.9147258 -3.147434 -2.8812969 0.40838557 1.752131 2.668978 -3.7692256 4.1342683 3.2508187 6.465668 0.33018047 -0.41820574 -3.8861961 -0.45531407 0.60887766 2.7660828 4.1878214 -0.28274977 2.29367 -2.4056659 0.60663706 3.554616 0.4220582 -3.7109354 -3.9424493 1.048616 -3.201676 -3.4597619 6.1160836 0.08037727 -0.15229446 -1.7032113 -3.4119363 -2.781326 -1.7538536 3.519373 -2.408025 -3.7162075 2.5391529 2.3923159 3.4712224 2.0655959 3.2718675 -5.9486227 0.40930796 0.88848066 -1.778267 3.4780226 6.273448 -3.0805418 1.2307291 2.0390053 3.1943517 -3.5727844 2.5397546 5.8466864 -1.5502197 -1.57054 -0.59114677 8.386399 0.18301421 -3.6967468 -0.7255467 0.83463573 3.1526687 6.6003647 -5.9686017 -0.76123154 3.2256107 -1.8865374 1.443711 1.2827795 0.25215355 -6.91898 2.0808525 1.4496334 1.412086 4.0900555 4.1822 5.7568917 -1.8752323 -3.4350326 -0.45965296 -1.6243818 -2.7507622 1.887727 1.1792855 7.2172294 -1.3552887 -0.45484564 3.9186954 0.5327381 5.205202 2.091129 -2.7482567 -3.304168 1.5007939 7.2027946 6.793516 -3.0786383 -5.5810957 -2.9684749 -1.6109238 -5.146563 2.6113315 2.2107847 -0.53652066 1.5909238 -0.12580517 3.5355396 2.496159 2.464013 3.923442 0.1296157 -0.78401977 1.689657 2.413653 1.7945046 1.7859727 -0.24983472 -1.2726213 0.66994697 2.1406941 2.9571128 1.8339269 3.9199774 -0.7487157 -2.4125514 -0.426718 1.3019981 0.40793115 4.460728 -0.8762011 -0.60733896 1.4507608 -1.9343855 2.954381 -2.1368828 1.0973412 4.07479 -2.9524994 -1.1421235 0.412273 1.1080031 3.7429614 -4.332029 -0.96972525 -2.427042 2.8647966 -3.0703292 3.4277413 0.7384206 1.6152263 -0.98065394 0.63045156 2.7897782 -4.104273 1.8267667 1.0039648 -4.6918306 -2.5686774 -0.48226798 -1.1256361 1.5993031 -1.7922037 6.7950826 2.0204477 -2.9294486 -1.4050072 -1.0836235 2.4758034 3.8510768 2.2000852 0.21838298 3.8108668 1.22572 -2.6052313 1.6379875 -2.5057807 -1.9030511 2.6290956 1.505579 -2.5825984 0.44764727 -0.42595965 0.5429124 1.1768966 2.5825062 0.23129845 4.237443 -3.419449 2.399959 -0.6106174 -4.744329 -1.2024152 6.5108833 6.5757165 -1.4468699 -3.6292605 1.2389688 1.0380676 -0.58695364 1.1612589 1.0101612 1.2671839 7.3178797 -1.3051744 -2.4997396 1.2341341 5.3409123 2.346831 2.1753519 -1.2569926 6.6640854 -6.2516565 -0.93201053 -6.166063 -3.241462 0.33597016 2.9662282 2.5884974	L-glucitol is the L-enantiomer of glucitol. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of a D-glucitol.
91666417	10.705477 40.134354 12.357669 -30.13832 5.2077856 -56.97969 -4.304962 27.734388 -2.270901 20.308643 25.392822 -41.487183 -9.429337 -5.3913913 -3.1258872 -16.268171 7.5973935 11.505513 -75.60981 26.194607 -37.632835 -48.61349 -20.651518 -57.018673 -25.177094 30.660202 10.0757065 47.2207 -23.208677 -33.142483 9.155537 -27.099003 -4.6769123 40.01176 53.574196 24.177883 -23.717731 73.512566 -9.669806 27.232826 -33.729492 -15.360061 -0.999828 -13.950775 -52.49713 -4.6828766 -10.12534 22.595469 -10.302612 54.813015 46.99487 9.517 35.575806 26.4406 41.34834 -23.88683 4.8577633 13.840858 -9.783667 -19.362202 6.192116 -57.37632 15.2465105 71.91067 10.074601 3.5345685 11.122855 -1.6820436 20.781183 -13.1435795 -2.326302 4.5372977 -46.920506 33.695625 -6.667062 -2.489902 -33.51048 43.77473 6.027556 17.56378 -46.357334 -22.673798 -6.3047976 30.899052 18.356794 -14.175811 31.979412 19.660736 66.10186 -25.88254 8.572663 21.834402 18.690163 5.4898396 -4.186851 -0.41790792 28.019136 -5.614082 20.170227 17.226109 42.080494 18.321014 -45.650356 -11.737738 -22.646969 21.359438 0.05074243 4.5905 12.780425 53.966824 -35.606434 22.026283 -28.157793 -4.259532 33.049873 -14.827162 -14.353351 24.075632 42.588192 43.107826 54.214363 20.216286 -56.469673 -10.372898 27.807154 -81.285255 58.0407 63.19736 -13.689768 40.221283 47.866695 -11.692744 -47.6223 48.90798 68.938416 -9.08454 26.271833 9.270183 85.38121 21.308788 -34.771523 1.049042 -0.068258345 30.139305 79.63934 -78.82053 -27.505033 71.08592 -47.604805 12.257539 24.88126 11.29903 -50.77015 14.891642 -16.465425 28.089796 61.706963 64.7124 87.64937 -13.063669 -67.63545 5.5833383 -45.370888 -29.283531 31.48248 -8.204929 76.73956 43.307888 -43.903053 25.882883 30.97056 55.197636 13.077058 -0.7553449 -18.510162 -1.36288 86.09144 46.72372 -50.17907 -53.294884 -8.499392 2.8530188 -39.432053 11.375258 36.028084 17.649479 -6.858273 -5.174037 32.132072 32.63762 27.115164 65.22078 -0.13657561 3.4802544 -1.0141453 17.369379 19.420837 27.030697 18.34687 7.21714 -34.08497 -7.563031 29.210556 39.369137 21.86154 -25.89362 6.9328403 0.5442003 7.6729074 27.223747 -5.352688 -8.664887 6.332838 -35.5402 -4.909768 9.481382 -35.333458 -8.3176565 49.448753 -18.277225 -18.820263 23.305279 -24.529247 40.790703 -83.13461 -8.422097 -36.95982 16.823195 -23.70694 36.613808 6.0272512 18.620777 -20.541662 -21.89909 5.940632 2.9170897 63.992775 0.009675715 -43.37193 -13.408975 -3.1585016 -9.158971 11.674274 -13.97724 34.34049 6.8840203 5.081191 -21.915657 -22.288803 19.848385 35.29723 3.9900105 -14.679745 15.588447 11.3990555 4.5578966 25.602985 -52.615864 -30.695684 -5.882616 -5.715369 -34.017467 4.595886 -20.190163 32.561977 -8.238599 14.060368 -18.605034 45.183243 -22.339756 -14.175267 -8.862635 7.896393 5.2034717 36.013752 61.88645 -24.310446 -36.745235 33.37078 -6.627152 -18.329556 -9.3722 -11.315125 -4.1991854 46.045086 -2.056793 -0.18589856 -13.791672 37.69342 13.788817 45.049965 -11.982859 57.056435 -11.072731 14.770192 -65.01273 10.68906 -7.9646006 32.32681 35.488907	(Kdo)2-lipid A 1-diphosphate (E. coli) is a lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having a diphosphate in place of the phosphate group at position 1 It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It derives from a lipid A (E. coli). It is a conjugate acid of a (Kdo)2-lipid A 1-diphosphate(7-) (E. coli).
471	-2.875454 3.865633 -2.5307746 -2.4871762 0.71965265 -8.882333 -3.052009 1.9656104 0.33815902 1.4662352 5.8351607 -7.57867 0.8881612 10.526544 6.879174 1.3818325 5.360236 0.025752075 -12.325908 4.7433143 -2.950527 -7.9093537 0.35157368 -5.2462034 1.4461508 0.795525 0.99002874 8.190762 -1.4100578 -1.7484294 0.4244798 -2.3177664 4.783332 5.277615 1.2298506 2.5832918 0.9170837 2.262811 -0.49201488 -3.0656927 -3.3635504 2.025065 0.47493285 -6.2562637 1.6274333 -3.4137414 7.3214235 -3.3604407 1.6849113 9.128411 5.60257 -0.2794394 3.981289 2.6695945 -0.02507089 3.1953697 -8.811579 -2.4752634 -2.4753852 -1.2488067 -2.716518 -2.4697418 -2.334878 1.8649266 -0.8715727 -2.7212303 2.7930334 3.774837 -2.2260697 3.3334339 3.8499742 -0.2346732 -0.33399752 1.3240305 -1.3241572 -5.7976003 -7.7267647 10.234739 8.391882 6.0090137 1.8056042 -4.4107966 -0.048241526 -1.2853132 0.9089852 -2.0361075 0.32104972 -3.3561063 9.935863 -4.197255 -0.4471012 -5.53617 -1.0913365 0.430879 0.76770943 1.8642377 2.4421358 1.8402123 -5.7013416 -0.75689894 1.9273185 -8.02154 -9.480724 -1.3086208 7.5502725 1.4693034 -1.7281423 -3.005235 2.1897292 -1.9685676 -5.089618 -1.9304146 -1.1337497 -0.9989939 8.79766 -5.145072 1.5675304 -2.7749305 2.6760957 7.2473526 4.5732136 0.2407865 -6.61279 -3.2893836 7.9973993 -7.586252 5.2716208 5.9276323 -5.201929 3.0347013 1.9868907 1.6425331 -8.444294 -0.9043535 11.892087 7.1326947 -0.34862107 -3.3549743 5.0321226 8.207407 -3.3514316 -1.7581626 -1.1680927 4.58486 10.598223 -6.8861737 -2.2769532 0.9495816 -8.073976 1.2043533 8.967238 -2.7299235 -15.291967 3.190124 -3.627902 2.6746082 8.779801 0.55275875 -1.3839061 -7.8368483 -3.69834 0.94999677 -1.3132604 -3.2105646 7.2866883 -3.0303807 13.129485 4.236982 -3.9287434 -6.995736 -1.5209694 2.5585535 7.61492 -2.771362 1.3233132 -1.870722 3.5176911 1.7022016 -3.1142375 5.7334466 2.4203649 -2.146872 -10.780764 -4.0731997 3.0577133 -3.137149 -4.02996 1.3536747 -0.04304362 1.6538663 3.4974864 -0.4041888 1.4022976 1.916723 -7.065454 0.44978565 5.2576647 -3.1887035 -1.6995499 -1.1171938 2.4596095 -9.4605875 2.739069 4.3788323 -0.13801815 -1.1534104 -1.5773952 -2.6694636 5.135827 2.6501977 -0.018449306 5.684925 -0.3377249 -3.2604718 2.4956727 1.3664864 -0.8984673 3.972868 -0.31950974 -4.277323 2.9132667 -9.03235 -4.990109 0.17395262 -5.902476 -4.0058537 3.9986818 -2.5876417 1.0092205 -4.736691 5.8695974 8.031949 4.119991 -1.020459 -4.928928 -0.45029566 -2.3087397 1.2294418 -0.4250106 -4.8464003 -0.535739 -6.0857773 -6.111635 0.38352442 2.9982011 -2.1006577 1.202905 -0.73624927 -1.5835676 -0.062718004 2.9980145 8.336152 0.47169226 3.768308 -3.1823864 0.021307215 2.7272825 -7.1254206 -0.3884148 -3.197915 -0.9655069 -5.9782066 -4.8531003 2.6329627 -8.114642 0.14876738 0.94012547 1.1563464 0.9343066 4.697355 3.6871698 -3.318662 -0.69507146 10.071238 8.883395 -1.1373281 4.486036 5.179353 3.2400346 0.3693372 -10.017917 -6.669178 -4.235458 6.5547404 7.4168696 -7.148386 1.3337774 -1.051262 8.877371 2.7163692 -0.9669938 -0.6460667 8.240302 -0.8377378 1.9985695 -6.5551405 4.849308 -4.749881 3.0759468 4.2818184	Taxifolin is a pentahydroxyflavanone that is the 2,3-dihydro derivative of quercetin. It is a pentahydroxyflavanone, a member of dihydroflavonols, a member of 3'-hydroxyflavanones, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a quercetin.
11092114	-2.7344239 5.838945 -5.57759 0.3882703 -4.392722 -10.259792 -3.415916 -0.28489578 3.7859554 9.037591 3.851684 -4.557338 -6.5519333 13.935979 6.259717 -0.34948117 8.968203 -4.6084843 -22.680601 8.1244955 -7.590281 -16.978434 -9.100906 0.3395142 -7.4512935 3.0526493 -1.3751746 10.868884 2.9942605 -11.308964 4.613598 -2.8605926 -2.8403416 10.301934 17.517696 -0.25449568 -5.201692 9.797982 -6.2900777 -3.7500145 -7.605195 6.0178437 4.960832 -6.630954 -1.873231 -5.9917984 0.8437581 0.46311653 1.7192944 14.147603 8.904091 -7.560397 11.804997 -0.76628095 8.063401 5.460052 -3.9074624 5.4785004 -5.1708226 -0.9138371 3.9195158 -3.902734 -0.7998802 14.351457 -6.4495425 -1.8696325 6.7561398 7.117696 0.9613615 -5.724486 -5.522961 3.2581007 -13.092902 2.4124942 2.709438 -5.5920367 -8.986001 11.533227 4.210441 7.950942 -7.8207035 -0.91463315 1.3863759 7.7641187 5.727418 -6.9557476 7.8854704 -4.821751 12.069952 -6.745922 -1.1495832 1.8881509 -2.3632338 -0.19361536 -4.9290586 3.731184 0.6934414 4.6219277 2.733656 -5.996023 4.6008396 -9.800614 -8.757452 0.45469397 10.931997 5.5771976 -3.1965914 -6.4561763 -5.700164 5.6283736 -10.3935175 -0.18425599 -1.6465536 -4.75877 11.956904 -6.706689 0.6387182 4.7507167 6.6630416 5.970644 4.5759444 3.7976794 -7.481843 -0.14163004 9.531905 -18.7783 16.873554 5.06352 -9.016383 9.196751 6.725043 2.2173657 -15.127903 10.986913 17.131804 4.2068 6.132525 0.9726997 8.874188 11.412064 -5.442995 -2.150337 -3.655857 2.6145704 8.901659 -2.605844 -4.9750094 9.26829 -11.2524395 -1.5426937 2.7457561 -1.8872759 -14.874514 5.2030888 -1.6460679 -4.815471 12.931507 3.7135363 9.718596 -8.796568 -10.617346 2.424944 -8.632328 -1.173919 1.2042229 -1.4474665 19.626833 10.667897 -12.049907 -2.8825674 5.565253 12.04606 4.138024 2.9661105 -3.8398898 -5.1963167 4.9620805 10.008846 -3.693865 2.141366 -6.718708 3.0652888 -10.010112 -0.82804257 2.5908465 -6.7176867 -5.3582354 3.198946 2.466929 0.17612493 5.360183 5.109149 2.542754 2.1909597 5.6115713 0.14282425 6.061924 0.4570713 1.4739065 7.1143255 3.5580704 -3.2820404 4.015259 10.732073 4.38416 2.123254 0.8714517 -1.5595539 0.27583492 4.0498595 3.691168 -0.17249706 -0.680006 -5.9559455 0.65611124 6.1112046 2.4844294 2.7551641 -2.9202855 -3.4409008 -0.5348357 -8.375174 -1.0949062 3.2180822 -4.693362 -8.624107 -5.861116 0.9548943 1.5966706 2.2147794 3.7862773 2.7063293 4.445641 -1.1437502 -1.0295967 1.4212329 4.488128 -2.27738 -7.5093436 -10.050344 -5.636646 -1.0795327 -3.3317738 1.1147661 0.19293156 -1.0787827 0.64439887 -0.91233814 -3.6015713 -9.146628 7.457707 2.083795 -3.8298063 9.556623 3.270607 5.6527514 5.737934 -8.486817 -1.4610548 3.0157819 -7.2860894 0.041465282 -6.7905884 -1.7116568 -5.0559254 -0.95820534 4.5968437 -1.5622302 8.051336 2.7597969 1.0179485 -6.368302 -2.2814007 1.5909208 10.56108 -0.25970706 -0.5636288 0.14897878 2.31796 -2.6075213 -10.539156 -4.276926 0.94573027 9.74753 4.538938 -8.313579 -8.265921 -1.3456873 11.60341 5.363601 -0.98197603 -7.1004486 16.858196 -2.4071214 -3.3490353 -15.3504095 2.781024 -3.3490372 1.48866 6.4890075	Novamethymycin is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a monosaccharide derivative, a macrolide antibiotic and an enone. It is a conjugate base of a novamethymycin(1+).
5281056	5.2003117 7.522015 -1.7829845 -6.487428 -1.7474055 -3.9394202 -9.5099325 3.6930563 -4.9471407 4.002482 11.367049 -5.3431187 -1.3575189 6.056803 1.2325511 -2.1639953 8.377559 1.4244998 -11.394937 6.594811 -7.003608 -3.2395248 -4.4587383 -10.689943 -8.056625 -0.8706131 3.459915 12.648357 -5.5542345 -4.4169526 3.0832262 0.840884 1.1605567 12.236867 8.363432 6.586143 4.5222206 5.853056 -2.419925 -1.2666821 -5.1205754 0.18960604 -0.39200413 -2.5808325 -3.1914759 0.10130142 6.123831 -5.978312 -0.96243143 4.0745993 6.3255067 1.5843288 4.402495 0.82379377 0.90258956 4.836492 1.1522436 3.9587903 -3.622613 -5.2658315 6.230172 -5.5779867 3.164456 10.619106 -1.6555202 -1.4685327 3.690021 0.4724805 3.705383 0.4520728 1.3406665 4.1090097 -7.7603493 0.83092326 -2.436135 0.4062997 -6.619591 9.270176 9.134271 7.79632 -6.0402174 -3.9433086 1.0288814 7.924338 3.137148 -6.1700687 -1.5501416 1.9886482 13.415571 -4.735604 -5.268152 -4.9274163 0.7238779 2.7512252 -3.4151344 5.468534 -0.90229803 -1.7633524 -0.7006434 5.0537024 5.1241474 -5.570036 -4.611171 -4.6367774 1.1597277 2.1456957 -4.635857 0.6129151 0.52084196 8.326452 -4.868239 -3.907197 -8.795677 -5.277239 6.5555806 -4.790363 -4.3700266 6.506181 2.4912753 7.952603 4.0937853 -2.385887 -2.549366 -0.32328898 4.7993565 -9.993835 13.23354 8.056995 -4.0532813 7.0998883 2.3604972 -3.6678107 -12.142043 8.368931 8.723192 -0.96322495 1.2371697 0.56602645 9.684062 4.586399 -3.932166 -3.5516036 1.7065365 5.777399 7.96147 -12.204884 -7.472456 11.376793 -7.873754 1.272494 1.6084771 -1.7173798 -4.3523893 3.5002155 -1.3233385 -0.96036375 2.4686062 5.4532003 9.641721 -6.362696 -5.6018767 -0.6995723 -8.728531 -4.2676105 2.049852 -4.2081647 11.918645 8.945374 -2.5019827 -1.1169424 0.8858503 4.0590663 4.7118635 -3.1941175 0.4180363 -1.0856102 7.099368 5.749791 -6.267188 -1.3764946 4.798857 -2.7479606 -5.4326177 1.9211493 5.5598736 1.4811893 -1.4396287 2.2440813 -0.4774886 2.2731545 9.00186 1.7138326 3.0366454 -1.7072623 1.8936429 2.386036 1.9688694 -3.4459403 2.9566958 1.2722443 1.9594822 0.19363755 2.0020778 4.1925783 -1.7688032 1.8873538 0.38230962 -2.9854236 2.4498682 2.60681 1.9121957 2.9905806 3.3224022 2.1771643 6.6287365 3.0122979 0.03512299 -2.9984112 -1.53369 2.387641 5.7479277 -3.4459589 -6.680707 -1.3610715 -9.3600855 -1.3492941 0.6576011 -0.33976594 0.15051061 1.7285666 -2.537911 4.830485 -0.11991389 -2.8824134 2.4497526 1.1194305 1.8590945 1.3676214 -3.3234649 -2.9594755 2.8981512 -3.0643935 -2.1841476 -3.0109932 1.441554 1.6816412 1.4610977 1.1358075 -5.635434 2.7772956 7.1115522 6.561414 7.8865347 1.449584 -6.363021 -1.3358755 6.293546 -6.4115944 0.26739067 -5.420196 -1.1381968 -1.9765285 -4.103154 0.49904656 -3.0093272 -0.23497748 1.5295792 0.18018797 5.1712255 1.4670581 -0.83998597 -1.3795758 1.9167175 2.3562303 10.479098 -2.23849 -4.3833747 -1.2374948 -4.4115624 -0.41971925 -9.448175 0.51609623 -4.27851 3.2946317 4.8520136 -1.9216076 -0.4026538 -1.8366696 4.341987 -0.16265127 6.3885684 -3.314661 9.92362 -6.396273 -0.020752285 -11.708067 -2.0350146 5.2260294 0.96967494 3.412871	(S)-timolol maleate is the maleic acid salt of the active (S)-enantiomer of timolol, comprising equimolar amounts of (S)-timolol and maleic acid. It has a role as an antihypertensive agent, an anti-arrhythmia drug, a beta-adrenergic antagonist and an antiglaucoma drug. It contains a (S)-timolol (anhydrous).
10001590	-0.661402 2.5582886 -2.6737764 -2.8003786 -3.3370442 -9.949879 -5.0460215 3.753425 0.5544143 5.1641717 9.2919035 -10.723086 -0.538659 15.773791 8.672978 -2.9684188 10.216318 -0.9863509 -15.842413 3.8673792 -6.936405 -11.5035715 -3.206088 -5.536888 0.31585798 0.4786644 0.16915792 14.760417 -3.1158879 -4.399755 -2.094218 -3.54399 3.903394 3.7449124 3.7994697 4.4232993 0.16381761 4.6567454 1.0624791 -1.7421592 0.45152435 0.39815295 1.4815874 -11.405196 1.4027874 -2.9069061 6.63786 -4.138212 2.2875664 8.098612 7.088747 -1.2708702 6.461742 7.210257 0.69891375 4.7094154 -6.580176 -3.5699878 -3.3259914 -3.0084748 1.8767862 -5.2353387 -2.7047987 4.5658846 -1.5760357 -1.8140126 4.226192 4.691488 1.4137952 2.9995766 2.032455 -1.5553151 -5.535676 0.9506832 -0.980496 -5.459313 -7.170745 12.205778 8.670191 8.846922 -1.2288629 -5.86209 -1.1309716 2.6378307 2.9236178 -2.9881809 0.7505402 -2.5920358 10.345163 -2.7995112 0.28753293 -5.310643 0.40767062 -1.8023281 1.4208791 2.9445114 2.1871853 1.4996866 -6.0744905 -1.9919676 0.18733668 -9.685701 -10.126043 -3.6463869 5.2644267 3.1951125 -0.18686527 -4.7356024 3.8516371 0.69575876 -7.3511806 -1.816838 -5.277764 0.22526768 7.19899 -4.060946 0.70882964 -3.9837873 5.900421 10.956702 6.574408 1.1280274 -5.2319493 -2.650332 9.893362 -11.520971 7.7635145 6.9591804 -6.5507307 5.6871324 5.3529334 1.4085299 -10.907747 3.1109283 13.749131 4.821363 -3.0897632 -1.5389062 6.987906 10.113914 -6.4005513 -3.9842713 -1.7204306 9.937456 12.040419 -10.093795 -1.4108797 0.5037465 -8.574285 -1.126663 5.6458793 -3.8565497 -18.15944 3.8118281 -2.565536 1.9323131 6.5794168 5.3889766 3.597839 -8.12997 -4.644767 3.2442255 -0.36659598 -9.621147 7.080913 -2.793594 12.309606 7.2819705 -6.278795 -4.4771447 -0.30391467 7.8918004 4.8871045 -1.7770699 -0.40335634 -2.3172667 7.809446 2.6665723 -4.785441 1.0818605 6.109544 -1.0749077 -10.950708 -5.26476 6.255798 -1.0845016 -12.759623 5.66513 3.5021825 3.2842968 8.119824 2.8409035 0.6946522 -1.0280402 -4.792956 -0.81050956 7.6819005 -1.3069477 -1.0846947 -1.6115808 -0.52248967 -8.868531 3.4834313 5.034308 -0.92169976 -0.37489995 1.6529572 -4.5076036 6.4211664 1.3447412 -4.156495 7.8943424 -1.149517 -4.398407 4.3048477 0.7717718 -1.830509 3.6832213 0.39568365 -3.247276 2.0546129 -6.633661 -6.083153 -0.6816148 -8.234858 -1.7382396 6.468021 -1.4586576 2.921187 -1.9059244 6.6398883 10.464131 4.149072 -5.499095 -1.6048285 -0.7384821 1.027608 -0.9925866 -3.060424 -8.191956 1.8522323 -4.276601 -6.172368 -0.9764477 0.61085737 -1.5521365 2.846522 -0.014889928 -5.3133707 0.2582733 2.486984 7.7792172 2.5885575 0.94167686 -3.270667 -0.33021984 6.3883986 -6.1580133 2.079956 -6.887772 -0.6399643 -7.1453257 -4.7839017 5.153958 -8.261664 0.9672711 1.2365738 0.098135784 3.058396 2.7553735 4.0230856 -3.4744318 -0.8361882 12.993364 11.883897 -1.994931 4.6340103 8.291395 1.1054742 -3.6486394 -13.709366 -5.446263 -8.028444 8.170841 6.949361 -5.926685 -0.7298259 1.2872802 11.027537 2.8323336 4.3691072 1.6822778 11.424712 -2.8202195 -0.4508043 -7.0974207 3.7817228 -1.1263216 3.9458117 4.9899325	Brasixanthone C is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by a 2-hydroperoxy-3-methylbut-3-en-1-yl moiety at position 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of pyranoxanthones and a peroxol.
126456508	-0.53889847 3.002464 0.7114373 -1.9859079 -2.4803612 -4.632191 0.20463966 1.1776657 -0.65163857 1.1251372 1.8881608 -2.852997 -0.24158943 -0.8438633 -0.71202946 -0.40921625 0.3987246 -0.13094181 -4.7263737 1.9943231 -2.2741492 -3.7126272 -1.3815795 -3.051842 -1.9036357 0.582229 1.2883654 2.1843393 -1.5599297 -2.5677836 -0.63935935 -1.8509394 0.60349625 2.7012262 1.6673535 3.483889 -1.1123577 2.7219236 -0.35373032 3.7291627 -2.258433 0.52960175 0.08995825 -0.73538834 -2.1567674 1.2032549 0.30269384 1.4775851 -1.448356 2.3343894 2.4787807 0.9966642 0.36326718 1.4048845 2.1730494 0.7404413 0.4715 1.1623256 -0.0624746 -1.2690203 -0.22378942 -2.4438095 1.3402269 2.500679 -2.0982962 1.1982301 2.283862 0.5230096 0.42025536 1.0826771 1.5924202 2.854633 -1.5493768 0.104454815 -1.2619793 -1.3475415 -1.7506819 0.672415 -0.19519755 1.5921967 -2.3955417 -2.5211458 -0.48394072 1.4414566 1.6780727 -2.6055415 0.15739343 1.994838 2.599842 0.4646006 -0.090817235 -0.87729704 0.10018677 2.0640128 -0.060712688 1.8198085 0.93315923 -0.63365185 -1.9549687 -0.2412689 1.8282863 -0.03658268 -2.818761 -2.7436285 -0.45938942 -1.3252724 -2.636228 1.5951854 -0.30015105 1.4158614 -0.3380784 -2.1230175 -1.255511 -0.28025427 1.358814 -0.96517444 -0.61227393 1.6788819 0.9087284 2.0058084 0.31294918 0.8321375 -2.8750334 -0.78740823 -0.04662309 -1.1988984 3.1574855 3.840003 -1.1419079 0.7188732 1.8209102 1.5053381 -3.443712 2.0516615 3.8257797 0.43808752 0.07422732 0.44405884 6.2419834 0.3148624 -1.384525 0.04115332 -0.20750758 2.4543626 4.4801097 -4.928113 -1.8590009 2.20881 -0.5400886 1.1738901 0.57363087 -0.16404858 -3.203652 0.34672344 1.2320641 1.39195 4.500065 2.1718378 2.7201395 -0.5579453 -3.4764106 0.6478832 -0.66546977 -2.2517054 -0.41580242 -2.0600913 5.176421 1.1363328 -2.3233633 0.46266833 -0.32422268 2.1921241 1.8553264 -0.4757138 -1.1014559 -0.33036858 4.9486923 4.114065 -1.9846636 -2.9257667 0.41589203 -1.5924628 -3.91658 1.6065012 1.3256156 0.6722681 -0.7435722 0.31837973 1.5052098 0.83319795 2.2670267 2.9389422 1.9478233 -1.2292174 -0.53167737 1.0834355 2.925205 1.0638515 -0.29410338 -0.74494565 -2.415003 0.4402187 1.2878038 2.2611773 0.35317278 -0.58316433 1.2314727 0.71902 2.0243773 2.1132812 1.7746835 -0.11135669 -0.07971297 -0.6097345 1.974352 0.1768948 -2.5960133 -0.38573727 3.339636 -0.2686376 -0.5776521 1.9681996 -1.7871424 2.5214884 -3.7977183 -0.034000784 -1.4571881 2.6446571 -2.2290354 1.3812195 0.6456925 1.4201399 -2.229272 -0.118290566 0.5421589 -0.6856326 1.0620506 -0.67101747 -2.2078648 -1.3785853 -0.1848543 0.42089075 -0.65229565 0.18333752 1.7741174 -1.859871 -1.2082888 -0.074819505 -1.7515596 0.37110877 3.481542 1.0838878 -1.1453089 1.4651049 -0.3520587 -0.8360888 1.3266516 -1.3688921 0.08132507 0.6958145 -0.050739836 -3.3737998 0.26028493 -0.5939052 -0.0140533745 0.19392905 2.242897 -0.29692835 1.6802884 -3.1297946 -0.059798956 0.74425465 -0.25039002 1.256079 3.6428275 2.5172029 -1.2324564 -2.307869 -0.645207 0.028681815 -1.7675425 0.5032755 0.45955372 -0.0120167285 2.8062463 -1.3619424 -0.43390983 0.48995566 2.3351598 0.9513522 3.580304 -1.635007 3.3599713 -2.41514 -0.85361844 -3.264645 -0.39524323 -0.3526589 3.3111215 1.9680625	(S)-2,4-dihydroxy-3-oxobutanoic acid is a ketoaldonic acid that is butyric acid carrying an oxo substituent at position 3 as well as two hydroxy substituents at positions 2 and 4 (the S-enantiomer). It is a ketoaldonic acid, a dihydroxy monocarboxylic acid and a 3-oxo monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a (S)-2,4-dihydroxy-3-oxobutanoate. It is an enantiomer of a (R)-2,4-dihydroxy-3-oxobutanoic acid.
22873403	3.2619498 14.421913 0.27582696 1.483138 2.6306143 -15.843879 1.718696 9.595491 9.48614 4.675872 6.5053134 -6.507108 -2.0348282 12.821971 2.0297318 -2.858629 7.159386 -0.16400936 -20.37597 11.79158 -9.186788 -9.463661 -11.829213 -4.8920608 -10.136005 -0.8584238 -1.5396422 9.657535 -3.7762833 -6.861467 -1.6941298 0.773357 3.2658765 6.7438726 14.827019 2.2524755 3.3964539 8.559312 -1.8107436 -3.9960265 -5.818254 4.986866 -2.474105 -5.827991 -9.516385 0.17841467 4.282833 0.7805423 -0.38828284 4.08531 13.147546 -3.9003491 6.1058197 6.679895 10.063541 -4.330866 -4.2112727 -1.534149 -8.320792 -4.5892954 2.0490215 -3.4904747 4.9001603 10.703593 -4.119785 1.7112422 1.9230447 1.3592862 7.625962 -2.3520958 3.795124 5.7390146 -11.994083 6.6436057 0.4033912 -0.20213407 -14.473822 10.756062 3.1352985 4.365917 -3.9130607 -7.603437 0.0063374043 2.0718849 -2.7571292 -1.0590944 9.887152 4.2545404 9.089847 -6.879632 -3.0638053 -1.3023648 5.240555 2.1921277 -5.7390733 -0.5975745 10.222463 -3.9588528 5.003045 -0.8998122 7.032482 4.643587 -12.560455 -2.2871006 1.6593151 -0.47895712 3.8841155 -2.7189026 3.9935527 11.475307 -8.957222 -3.6872945 -3.9486208 -0.96560764 10.5777 -2.3335779 -3.257692 -2.5957704 9.355132 6.1290407 10.136806 0.48223442 -18.092718 -1.6090283 7.396773 -14.583013 16.245445 8.771909 -2.3192885 11.878139 4.4092197 1.7085166 -13.630322 11.200195 20.755543 0.5315457 10.544367 1.5022781 14.09124 12.8097725 -0.088481575 -2.5054808 1.3868245 7.158 19.321041 -7.926637 -2.7045429 18.358273 -13.500761 3.2327864 10.441845 2.687643 -19.309177 0.7540712 -0.47451925 5.593268 13.547191 13.5623455 13.655712 -7.001115 -8.378023 1.5694684 -17.067486 -2.3903196 4.171473 -7.186115 21.761553 5.2174716 -9.143629 -2.5734763 6.8293524 7.346755 7.963461 -6.3718376 -1.8505433 -3.974141 16.130854 4.217598 4.9977365 5.0329075 -4.0479717 -0.042963594 -5.5109425 -1.5967442 8.11706 -3.1758993 0.8172917 -5.3009853 1.1968619 -5.798795 9.790581 7.33304 4.43965 -1.4882399 -3.4383419 7.964635 5.6072793 -4.1277404 -5.2402744 0.17309502 -6.966749 -6.6729903 8.492601 10.575455 6.728196 4.0921 -0.28286284 -4.518725 5.4011583 9.120492 3.3741949 1.5879506 -3.7352679 1.941604 -1.6037916 4.0172896 -0.44132078 4.0006685 9.073387 -2.9077346 -5.1914086 -6.8019977 -3.912142 4.895674 -7.62584 -7.6867046 -6.7015357 -1.1797739 1.9860569 -3.4176838 0.9443153 6.099538 1.6961081 0.5822964 -4.5703073 -2.8164241 10.773236 -2.5915022 -6.4172773 -5.6677823 2.5576766 -3.7952852 -2.1778893 -4.6245055 7.7321186 -1.6267395 0.7580476 -5.1716876 -0.4561383 -0.69297683 6.067259 5.122425 2.4492843 1.2158065 2.7064395 7.252207 -0.407202 -14.577422 -5.240502 0.9372735 -3.554297 -3.0515954 -3.2688887 -2.491891 1.2044342 -4.134305 4.683879 0.6072721 2.7942147 -1.797805 0.61700547 3.4276516 5.2989497 -5.5728946 13.138529 9.115147 0.6651764 -8.092031 1.5900543 2.5818102 0.9032359 -8.344246 -8.954022 0.5768195 5.558084 -10.292539 -1.8666066 -7.058667 7.0495315 -0.21400495 2.217352 -5.786115 12.430851 -3.9053607 3.063847 -6.1779966 -5.8509927 1.1535648 3.7373111 6.8436337	Allyl-UTP is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and allyl alcohol. It derives from an allyl alcohol and an UTP.
68625832	0.65857416 9.09624 5.239893 -5.206593 1.781162 -19.1842 -0.6755902 4.005394 6.0528717 5.5427337 2.4343665 -10.573665 -7.124913 3.801915 2.5823252 -5.644594 3.562696 -2.0515857 -25.782173 8.123887 -7.8493147 -13.797244 -7.883771 -13.134604 -9.408692 7.415092 1.7366507 10.273775 -3.0249364 -7.866543 2.3632412 -4.956861 2.0681756 11.374821 18.903175 3.186074 -8.019847 18.353086 0.47386837 5.5780315 -11.586626 -3.788346 -1.6696705 -0.4191206 -9.714947 -0.100616544 -2.9156337 8.473063 -0.83510435 21.898989 10.4652605 0.13080539 11.491625 4.4161086 14.912726 -4.8849277 -2.1094027 5.482463 -2.3305526 -3.2522357 1.0858563 -14.223195 0.6407752 13.490105 0.22930962 -0.079164274 1.5702235 2.1264296 1.6631577 -8.070379 -0.14228103 2.4313467 -9.85914 8.511468 -0.6580478 -5.13825 -13.496209 14.093928 -1.1102837 2.5912974 -11.048863 -7.1733317 -3.7105632 7.1906853 5.37169 -1.2295041 10.236236 4.140591 14.147738 -7.837864 1.7900116 4.5476847 3.69902 0.8275542 0.16086468 -5.6887894 8.441264 3.0322974 4.3728437 2.3665068 10.870153 2.8136222 -14.590968 -0.44695097 0.39382273 8.521603 1.7360145 2.349634 4.21759 9.636642 -8.461862 9.8983755 -0.8793755 -3.4931245 12.582502 -8.0146 -4.3888083 6.633943 12.9201765 12.944465 16.32607 5.157487 -15.026747 -3.6448817 6.6259446 -25.969337 16.949947 13.161596 -8.437179 10.840707 8.22347 -2.597676 -11.4849415 15.268959 22.594954 2.5059536 8.683249 -0.22091638 20.554028 10.548269 -12.414471 1.6555326 3.3303037 6.010992 25.869925 -15.994867 -10.774834 20.132872 -16.125782 3.8570983 10.463828 3.2497857 -12.437568 4.6312304 -4.836901 8.449647 19.081526 15.747383 26.247839 -3.9305825 -21.75578 2.9179478 -10.520143 -6.229378 9.970634 -0.9145753 27.471945 13.054619 -11.28216 5.440051 9.5736065 15.639699 4.7713633 -1.1261337 -4.5871525 0.86401546 19.031498 13.017086 -11.402987 -10.415836 -7.5279927 2.5543382 -11.56695 1.1031094 6.3993945 -0.35726523 1.5643861 -6.4581156 6.2754693 5.778098 6.7779374 13.945022 -0.7830672 5.587676 -0.18522891 7.0078526 2.198192 6.307461 5.2408667 3.3452616 -4.2753186 -1.7957693 7.3769217 13.43839 5.5805526 -6.787729 -1.6711814 1.4217874 -0.08570208 8.223631 -1.4469144 -2.6444223 -2.4843185 -10.751493 -3.9790273 5.268773 -7.290405 -0.7765275 10.564921 -8.151701 -4.8494005 2.6189866 -4.217928 11.202327 -16.088379 -6.264262 -11.546963 2.2236612 -0.37187582 8.475067 1.0562772 3.2508645 -1.5450261 -1.6445363 -1.9275525 2.0210037 18.404085 0.054312084 -14.012614 -3.5556827 -4.5128016 -4.5946217 1.4810562 -2.7451775 9.170969 4.787716 3.2497394 -7.55434 -4.95245 3.6637511 6.996937 1.5377471 -7.4291167 5.186522 7.4332714 5.349814 3.7671764 -17.400562 -10.845604 -0.48901564 -5.131609 -9.224618 2.4123714 -3.9506989 5.834698 -3.8642793 6.052246 -2.0218444 12.938428 -3.263426 -3.274304 -2.6348276 1.8429326 2.933534 12.298859 19.783037 -4.298065 -9.004742 11.136053 1.293308 -3.386166 -3.9630282 -1.3596108 -2.3861616 13.811731 -3.7088213 -3.2383394 -5.10752 14.339663 7.424161 9.414953 -1.9927115 18.425383 -0.3391513 6.408096 -16.570412 3.4693036 -4.110538 9.800283 7.3531756	2-O-palmitoyl-alpha,alpha-trehalose is a monoacyl alpha,alpha-trehalose in which the acyl group is specified as palmitoyl (hexadecanoyl) and is located at position 2. It has a role as a bacterial metabolite. It derives from a hexadecanoic acid.
86289565	4.196957 21.957756 2.020319 -7.3400974 6.649167 -27.478746 -6.1610446 15.472855 6.3475423 12.595025 19.003157 -18.08495 -0.35415232 18.646544 10.61906 -7.5383086 11.941083 -1.9984493 -39.005135 18.42725 -20.29186 -19.540854 -17.452099 -17.86877 -14.246349 4.795861 3.6477518 21.290237 -8.220594 -14.7856 -0.052305937 0.7690291 7.3738565 18.199234 17.306122 10.3017845 4.985859 18.52105 1.3906296 1.1065912 -12.753924 5.2988434 -4.9521 -12.622008 -15.035569 -1.6216519 13.195109 -3.2765927 0.122584715 12.660167 22.079542 -2.616509 12.595651 12.868474 16.11199 -3.5202873 -1.3698386 -4.3391614 -10.87213 -13.460182 2.3878615 -10.13237 9.141378 15.008271 -7.74004 -1.6866148 5.2985554 3.5434928 3.5739305 7.270872 2.275966 8.060984 -20.733284 8.373144 -1.9513435 0.449361 -22.116833 13.569091 10.966676 11.994238 -6.1828575 -12.118326 -1.0083582 7.7629085 1.7959924 -3.1592119 10.512676 4.0888963 19.654434 -11.567786 -6.759442 -6.0682893 6.3247333 5.0637875 -3.963948 1.1038258 15.5076885 -1.7933061 1.534355 2.1799326 8.056008 2.8912008 -15.508631 -2.5682595 3.2221265 -2.8845644 1.6076763 -5.4753857 8.000026 20.334558 -19.211624 -6.760063 -13.065537 -3.1774142 18.456429 -5.9971156 0.041416235 1.4063803 12.571212 15.706171 17.1935 -1.9220774 -27.573652 -1.6230038 15.826565 -24.038673 30.815063 15.836268 -6.1472883 20.714706 13.869179 3.452716 -23.121748 18.88144 31.461424 4.382131 5.335612 -2.2493374 26.806622 21.96237 -3.697859 -7.0479918 1.637201 17.827602 32.18151 -25.061207 -7.365931 24.63263 -26.283403 5.5821996 21.485575 -1.7053798 -31.736412 5.4583163 -8.948708 6.90819 22.868675 19.737907 21.266554 -17.789295 -14.265199 0.08497306 -23.909376 -10.5286045 12.655889 -14.028801 35.40416 14.138147 -17.305708 -5.957736 5.897376 10.558857 17.020184 -7.8762126 3.4752545 -7.902326 24.917297 9.946548 -2.7736895 -0.62397593 5.926895 -3.7409768 -10.056079 -3.625019 16.624565 -0.5907091 -6.391878 -2.2875125 0.4313428 -2.143559 18.779655 7.7259345 4.2553554 -5.758237 -8.999156 5.9319453 3.8424037 -7.121921 -4.694524 -3.8492641 -5.6346154 -15.458442 12.801619 16.550007 1.1144867 5.2405386 1.6020281 -4.849163 15.922415 15.261437 3.3639174 9.373861 -0.3504609 6.041295 4.1892295 13.282709 -6.575799 12.823622 10.903819 -2.9766574 -1.3263688 -14.944723 -11.6438055 5.946771 -18.3706 -11.460965 0.4961968 0.4698028 3.6006727 -6.994856 2.6245184 19.563904 -5.5211854 -7.1187 -3.9330404 2.1004727 14.059507 -3.144047 -2.1038828 -6.034517 7.566086 -2.813737 -4.065881 -5.0515466 11.124742 -4.3969088 3.7704556 -8.3026905 -5.466879 -1.0369104 13.275292 11.947499 8.991406 -0.28487822 -5.9841666 8.173602 4.5344954 -22.572702 -2.343468 -6.5994086 -4.3775444 -11.360803 -8.6432495 1.6928341 0.0798854 -3.6507797 7.1089215 4.342262 6.999783 -2.8350399 3.1585417 4.2922907 13.051776 3.3289883 27.904776 0.328738 0.031478465 -8.632741 0.5402895 2.008671 -3.137892 -11.708753 -11.468108 5.8158035 14.224407 -14.254035 3.1331398 -5.4532847 11.882962 -6.351447 13.550539 -4.284357 19.110104 -8.328075 2.8697236 -19.12309 -2.3150833 7.8170853 6.59738 9.17018	2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid. It derives from a 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid. It is a conjugate acid of a 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA(4-).
14504290	0.94577736 2.759726 1.1116811 -6.235524 3.7052312 -5.7803593 -2.1405776 6.609329 -4.946455 4.3735495 6.374141 -8.298516 0.33128977 -3.669968 0.16446355 -6.4279327 -2.120501 3.2367713 -9.144021 1.1677876 -7.9330206 -4.9749546 -1.0637969 -12.833275 -1.1177254 7.2979574 2.2816446 6.5848293 -7.683989 -5.6846533 -1.074708 -4.5419154 -0.95054185 7.790611 4.4211464 6.4061885 -4.580258 14.291288 -2.571335 6.8099527 -3.3351007 -8.048603 1.2919484 0.16458714 -10.508118 0.31563044 -0.658875 1.7368703 -1.9983467 7.6872435 5.4844155 4.769418 6.263011 5.9594045 3.0148022 -4.448125 0.78531706 -0.1909479 0.30745268 -4.0466676 -0.13884372 -7.641154 2.0160346 8.7869835 3.1243343 0.25373036 -0.29743823 -1.0290315 2.6263278 -0.68885756 0.7006911 -2.3419096 -3.6602862 4.9542184 -2.0707605 -1.9593607 -1.7274102 5.693363 2.5532322 3.0876935 -5.003179 -3.8176308 -1.3779533 6.948579 2.3112192 -0.82070845 0.12904435 3.4462962 10.723361 -4.2125964 2.3275886 5.978848 2.752559 1.459999 1.2047992 -0.8369718 3.756641 -1.8894143 3.2465243 7.8253946 1.5608041 5.3958898 -5.7927794 1.3037969 -6.5602975 4.4599004 0.094993696 0.23604286 3.4196386 8.773126 -8.7843895 5.00978 -5.8838625 -2.156688 1.707964 -0.8772241 -0.17087612 4.10967 2.1132462 11.715926 10.692307 3.1021767 -7.5792127 -2.803308 4.0601635 -11.378925 7.550935 6.762722 1.811732 6.8072324 11.2917595 -6.6573615 -2.7795446 5.4001756 5.328511 -3.1025774 5.4292226 1.2769712 12.362434 0.34642056 -6.863974 0.79984 1.3594818 4.642922 11.277414 -12.127126 -6.135519 10.249823 -6.7751527 1.3184104 4.731217 -2.3993726 -2.383863 1.7049534 -5.3970037 2.6339948 6.6407967 7.8441596 12.974786 -0.8717906 -8.631905 1.1156498 -7.413318 -5.074816 7.405292 -0.4454071 5.5776854 7.52789 -6.233411 5.0615563 4.2782397 7.3657866 -0.27900776 0.91613454 -2.2445261 0.025982112 13.30011 6.855428 -11.986472 -12.18524 2.1238809 3.440042 -4.8285403 2.6010036 7.158068 6.0308695 -1.2538618 0.8043443 4.36773 7.683031 3.9193304 12.235206 -1.3704772 0.8208283 -1.6293669 0.20041685 2.6718202 6.770083 3.7828393 0.28267294 -7.1998343 -4.677636 5.1891108 5.6790333 0.5383408 -5.4825153 0.76667225 1.6411554 0.47827774 3.2290335 -4.6580477 -0.16170384 4.130907 -7.2699947 2.308989 -0.5411595 -7.2571487 -2.7138495 4.7592626 -3.172022 -3.7656415 6.0179906 -6.4666696 4.583156 -14.10021 0.052226186 -3.7853565 2.8883216 -4.6282473 6.4223175 -1.6350658 3.1412766 -6.163189 -3.7300246 0.72588515 1.3741904 10.048156 0.9057475 -4.171803 1.0593772 0.1566323 -2.5465853 2.1777854 -1.6823426 1.7471949 2.7559958 5.4885664 -3.9941595 -4.6827307 5.6523943 6.32159 0.44904792 0.17762084 1.6364249 -1.6966377 -3.2456794 5.9955645 -6.600561 -5.6225805 -5.10409 2.386396 -6.6573496 -0.2469548 -2.5157466 4.7538157 -1.8950918 1.7641398 -3.5710602 7.5096 -1.7974206 -4.4744673 -3.6568942 2.3389235 4.6958237 3.0865936 7.2075005 -4.2250614 -4.3790226 7.010168 -4.7523704 -6.2571144 -1.2458191 -2.5379403 -0.9533315 11.03526 1.1707172 3.1385872 0.41811264 8.343735 4.5842037 10.994699 -0.24636953 6.396323 0.32367307 2.164167 -7.566349 4.8139253 0.43327022 6.5067506 5.336941	N-hexadecanoyltaurine is a fatty acid-taurine conjugate derived from hexadecanoic acid. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyltaurine(1-).
72551556	3.1658995 6.7449017 1.6167843 -6.440411 -3.1064467 -5.5117207 -5.3050795 1.7355815 -8.621955 6.716808 10.933677 -6.347139 3.745106 1.2181623 0.7146038 -3.6381683 3.7698565 4.9036345 -10.440613 2.0160677 -2.1651511 -2.4692416 -0.636651 -9.402696 -5.0059395 5.4619617 2.5415142 11.451311 -4.4804792 -6.125738 -0.5955361 -6.404654 -3.661582 4.6847663 12.826201 7.221983 -0.6141064 9.09028 -1.4328545 6.6146073 1.6367084 -9.614961 -1.8389837 -1.6796324 -8.4044485 3.2549958 -0.15816009 1.6753917 -3.2064397 4.318124 8.594092 5.1447988 7.635383 6.136137 2.9381409 -5.0878325 -0.11194348 0.6685303 0.51968217 -4.2827597 0.42289707 -9.621142 -0.56309706 11.61163 2.6637921 1.1334339 3.0147336 -0.43911707 4.4819226 -9.345049 4.474033 -0.27761912 -4.98956 1.0451752 -2.682485 2.9061503 -3.1639192 7.583187 4.227354 3.1179001 -4.5254555 -0.009546608 2.2029624 9.543876 2.3287911 -1.8338165 -1.1492692 1.0394944 9.907816 -7.423813 0.79722476 2.8638864 7.2645063 -2.7367308 -2.7250125 -0.00018057227 -0.8817134 1.0828161 0.9494755 3.9865937 4.459214 0.7947395 -5.6314063 -2.4218023 -7.551006 4.9685345 -1.5300086 1.0145108 4.554353 6.4823966 -4.980262 0.44360065 -11.050529 -3.9392238 -0.88733315 1.7179456 -6.631361 6.545495 6.132199 9.051522 13.341342 0.5625381 2.789028 1.0452327 7.2479453 -17.132717 8.51841 13.337066 -5.5422077 8.810335 10.316395 -7.7639027 -4.525598 1.6148522 7.3301682 -4.429753 2.795641 -0.20049305 12.163302 3.0647004 -3.3096662 0.15738629 2.4789057 5.4307785 8.351611 -15.074114 -3.1566398 8.917723 -7.2121315 -0.9618279 -1.269816 -2.2941453 -10.760539 2.39549 -1.6870589 1.3322551 0.8252642 8.003186 12.754868 -2.8698802 -10.740965 6.0613117 -0.6983199 -6.0149627 8.382074 0.050986297 1.993883 9.3499975 -3.1621623 5.6935596 -0.37589818 6.84171 -0.61262 3.086588 -0.4298408 1.3276272 10.862698 3.263713 -6.784743 -6.6086774 1.3840059 2.3321583 -4.447704 0.49664843 7.0815663 2.3412352 -4.1381555 -0.50478834 4.5594835 7.8463063 2.5765436 11.406767 0.21200462 -2.1883504 1.5053256 5.2409945 5.9649253 4.6349754 5.3730516 1.9894991 -1.3947927 2.3058984 2.874435 0.91855335 3.3897781 -5.5024323 1.115614 -4.080692 3.3396628 -1.977427 -3.3145163 2.1440158 5.462771 -8.814534 3.6732633 -4.2089367 0.13778406 -6.3748565 6.044132 -3.8442838 -3.567034 8.827274 -5.684227 3.963229 -16.195633 4.313985 -6.7311373 -1.1312692 -5.308886 5.4148574 4.6235156 2.0563545 -1.8207572 -5.2679605 3.9782062 -0.6527744 10.012255 -3.174028 -6.82182 -5.480762 -2.2723248 -0.682613 1.5405725 -2.565682 1.3433218 4.207165 -2.7502215 0.8962559 -4.4019494 11.105454 9.151926 1.5047959 -1.237829 3.040725 3.4494076 -5.0895014 9.984909 -3.1268687 -7.641581 -4.7550864 4.882428 -4.90271 -3.007752 -3.2295494 2.258235 3.166018 6.5321403 -3.9824526 8.415853 -3.158007 -4.9133267 -1.7869108 0.35579178 3.2201004 -0.31392884 11.988226 0.53168195 1.5409961 5.956517 -5.289506 -7.5680265 5.8732367 -3.803217 1.2873025 7.871469 7.0711164 0.52461195 -4.284376 6.7862396 6.953522 5.9371357 2.3433833 5.3984756 -2.2471795 3.0271783 -2.6320841 2.17908 1.3888712 1.6236285 1.8855815	19-HETE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 19-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and an (omega-1)-hydroxy fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 19-HETE.
25202002	3.8096542 2.6527743 -0.66007245 -1.2874829 -2.6799965 -2.078718 -1.2210041 -1.1370418 -1.8209002 1.6569308 1.294169 -0.22012651 -0.005926147 -1.1214505 -1.543571 0.066688895 1.4509354 1.500968 2.3598583 3.0690136 -2.1415243 -0.5667939 -2.8815632 -2.533888 -1.7508129 1.7718258 0.05593595 0.83392453 -0.32391396 -0.0384883 -0.22713917 0.5955188 0.8890156 3.0442047 2.6168523 -0.9739642 -1.2407832 -0.10301719 -0.64663315 1.7088404 -2.7492032 0.6628895 2.4960463 2.4798064 1.1513984 1.17064 1.1009492 -2.153571 -1.7941271 -1.8294835 1.7995977 -1.3192322 0.8513211 1.0061862 0.57310945 2.5080707 1.2554941 1.2305806 -2.253857 0.44372874 1.5253463 -0.3419561 -1.5290492 3.1047935 -1.0562327 -0.37797874 -0.30206937 1.235454 -0.21915403 -1.4887031 0.19907016 3.741092 -3.2606714 -3.9287984 -0.5666867 -3.6552534 -3.0999038 0.6309433 2.3994017 0.60309595 -0.4859535 -3.360276 -0.9825637 2.6495602 1.4964385 -1.5072205 -0.04070463 1.1982735 3.124685 -1.2079109 -0.67310864 -0.20430478 -2.6833642 2.6012416 -3.4962025 2.4074378 -0.6576778 -1.8347106 -0.8242259 -0.92763716 3.9972413 -5.734796 -2.960926 -1.3094666 2.096586 -0.22930121 -2.7275343 -2.7795904 -2.043802 4.0131207 -0.52984273 0.2171565 -0.22377174 0.05657944 2.9479966 -3.2788403 1.0070437 -0.44969952 0.9723487 1.3344898 1.715869 -2.0560558 -1.2134866 -1.0344849 3.1816792 -4.0067544 5.064965 1.0697119 -0.007314235 1.565742 0.48159036 -0.15097392 -4.141754 2.319749 4.264152 0.7398506 3.4671297 0.4365071 2.8159788 1.064405 -0.99290764 -0.61310107 1.595695 2.1090224 1.5583559 -1.182966 -1.2353525 4.16057 -0.46154732 1.5738784 -1.2197319 1.2298213 0.26267433 -2.3385298 0.185955 -1.5478878 3.0094955 0.1671939 1.2282263 -2.1312706 -3.2393541 -0.25291303 -3.9773412 0.355066 -1.9760243 -3.3132539 4.383492 1.3873231 -1.0856584 -0.45049763 -1.7508156 -0.5325684 2.1267488 0.13840744 0.26318097 -0.6294686 -0.05905436 4.2532344 -0.23931299 1.0620296 0.5752009 1.2874753 -2.2967448 -0.3338461 0.9995501 -2.2578266 0.1144173 0.2988076 0.40159708 0.5363872 4.5200186 2.032893 2.1592567 -0.07687369 -2.6364346 0.86854047 2.4057348 0.19893916 0.14299852 -0.12817304 0.8757069 -0.7114856 2.1025736 2.8994992 0.04676248 0.51413465 1.4832904 1.3658115 -1.5003796 2.9403543 0.97168475 -0.14129896 0.6438183 0.55556643 3.6760402 1.430683 -1.4239359 -3.9149954 -1.5753663 0.9577979 4.251971 -1.593623 -0.87551403 -0.5969404 -1.9695182 -2.7692726 0.7753538 -0.9973855 -2.530174 -0.048228666 -0.90327454 0.3258074 0.37827247 -0.7433245 1.7399994 1.9447191 -0.28933787 0.41984367 0.013518274 0.56590456 2.1664672 -3.2775097 -2.6701996 0.53823406 -1.9466686 -1.8912344 1.3703882 2.8719103 -1.1614249 0.22829154 3.035327 2.3204007 -0.7242874 1.0564636 -0.24667278 2.253809 3.7977328 -3.6042595 1.7507366 -2.0383854 -2.5038693 -0.8290136 -1.8224294 -0.12290476 -3.2126017 -1.5865887 -0.27917212 1.1427863 3.880952 0.84923685 -1.2004449 1.8282356 2.229214 3.0412908 2.074367 -2.404192 0.8444956 -1.1473969 -4.4890366 -1.2307445 -1.9853057 -1.4820777 -2.0526137 -1.0478177 0.34520537 -2.8494043 -0.6666473 0.43274987 1.0576103 -0.6160446 3.8985205 -2.8568478 2.9207172 0.37313774 -0.5905772 -4.1828794 -0.50835514 -1.2659765 2.9327536 0.52446187	Thiomorpholine-3-carboxylic acid zwitterion is zwitterionic form of thiomorpholine-3-carboxylic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a conjugate acid of a thiomorpholine-3-carboxylate. It is a tautomer of a thiomorpholine-3-carboxylic acid.
68592	1.3641751 5.832492 0.10721102 -2.6588283 0.6390296 -1.6278827 -5.3693604 3.451523 -0.54591787 2.6513035 5.060925 -5.5697927 -0.8728001 5.4678345 0.7132271 -2.334161 0.58141375 0.16990617 -5.467237 2.728543 -3.709456 -1.9857742 -3.0671117 -2.9983273 -3.2885017 0.3049782 -0.2915095 3.4110055 -2.5663924 -3.896064 -0.22988454 -0.60314053 0.8794905 2.3137877 1.7853388 2.7497604 0.6997565 3.7869558 -0.451697 0.4827787 -2.3282902 -1.7725449 0.2447997 -0.19367202 -2.2183526 2.4965086 4.3329787 -1.7490689 0.017684653 0.054323986 3.2857819 -1.4065053 1.6072567 2.3642094 -0.033116594 -1.6826229 1.5743986 -2.0540385 -3.6267052 -1.5989758 0.43132818 -1.5346714 1.3734548 0.798807 -0.0014015138 0.58495724 0.9380225 1.3290246 -0.5344182 0.3991541 1.0690328 -1.7100341 -0.93055576 -0.06772226 -2.0418792 -1.800397 -0.51342684 3.5703282 5.592328 1.5165384 -0.9051314 -3.1682756 -0.23264089 1.8663538 0.30795372 -1.0618098 1.4565732 1.3560379 4.389418 -0.8969004 -2.2127676 -0.47560883 0.87553334 -0.6174771 -1.7118018 2.1193259 1.4819423 -0.6938753 -0.79602075 2.0553663 -0.8361613 -0.11343354 -2.7537558 -0.3617776 -1.3056735 -0.104899004 1.8939997 -0.61423784 1.7434183 1.4545714 -3.6984255 -0.13072464 -1.6330639 -1.8671973 3.041733 -2.0573704 -2.2932112 0.8707737 1.4151106 3.9271753 3.0702028 0.15682416 -4.9915676 -2.08121 2.5830674 -2.5722892 5.2199435 2.773479 0.24548292 2.103147 0.99815464 -2.4759607 -4.433796 2.1993403 3.245478 1.915175 1.7219379 -2.9989522 5.5573034 3.648125 -0.12048437 -0.18572566 -0.11391142 2.8731735 5.2725277 -3.2864182 -1.9793807 6.309997 -3.1874251 0.4998558 3.5365496 -1.4113977 -3.9515643 -1.1430806 -0.17844275 0.25090462 3.0829966 2.7880244 1.9028618 -0.58369404 -2.6346858 0.31234434 -5.7483983 -1.2662557 1.9620489 -3.5382226 5.1944547 2.9523787 -2.0780518 -1.1925576 1.6256328 0.29637453 4.092554 -3.0205178 1.9763737 -1.1449956 4.5959387 2.876168 -2.1885478 -0.3209891 1.2532015 -0.6180999 -2.2872915 -1.4544744 1.2133259 0.44788104 -2.0168903 3.3751738 -0.23319912 -0.26052982 5.0799108 2.8106031 -1.4618603 -0.8222006 -3.9501977 -0.45452803 -1.6205223 -1.7468152 -0.08963643 -0.10732976 -0.48572838 -3.3335547 1.3380214 2.923845 -0.05112665 1.0508806 1.0110394 -1.7974324 3.2720623 3.4335356 -0.41361645 3.404881 0.9887879 3.1589248 0.92112374 -0.8575057 -0.12058766 1.9341674 -1.1645486 -0.92759895 0.54738945 -4.4324346 -3.3126628 -1.5418828 -3.2262623 -1.6248425 5.385998 -3.7988079 1.5233966 -3.7692509 -1.1755297 3.7865937 0.5863626 -0.47110856 0.95243394 0.8100563 -0.8463299 2.1058636 1.7459104 0.9097063 1.9130468 -4.882673 -3.5436904 -0.1051747 2.7384312 -0.3890105 4.644452 1.2355427 -2.9767733 1.6282568 1.9254395 3.2640347 5.2593694 -1.3436954 -3.2877274 -2.0357556 2.4517615 -4.379214 -0.7589083 -4.812657 1.5262569 -2.2573538 -1.250167 1.9693129 -1.2250198 -0.06890567 -0.00085522234 0.83541775 1.6727296 2.187101 0.839165 0.65785736 2.6287503 3.5413153 7.2780905 -1.7460699 2.940194 -0.55306643 0.45444098 -0.5256935 -3.614891 -2.02716 -2.1979342 0.44330874 4.3360877 -2.3259637 0.3271052 -0.5285879 0.8381325 0.3148082 3.3680878 2.0473123 3.4742403 -3.4796445 3.4341 -2.354988 -0.29711416 1.3392928 1.0589926 1.2525241	Metronidazole hydrochloride is a hydrochloride salt resulting from the mixture of equimolar amounts of metronidazole and hydrogen chloride. It has a role as an antibacterial drug, an antimicrobial agent, an antiparasitic agent, an antitrichomonal drug and a prodrug. It contains a metronidazole(1+).
194428	0.38183385 3.61405 -0.030919895 0.35865146 -0.33742696 -6.9771795 -0.7644074 -0.75308204 3.4994256 1.9696229 -0.9974849 -2.3883615 -4.2809463 3.4795063 0.72325635 1.7309451 2.7440562 -2.791945 -9.491801 4.315075 -2.223419 -6.3283744 -3.3660219 -1.3073364 -3.827773 2.1608899 0.59600097 2.4257753 1.2707905 -1.4573785 0.75069004 -0.1086234 1.7138201 4.1648293 7.4302616 -0.51083696 -2.476318 2.5832956 0.18644962 -0.07452986 -5.3282843 0.88597393 0.48231903 1.187226 -1.5503529 0.628696 -0.18794028 2.2724764 -1.0369098 7.336748 2.144612 -1.7842362 3.2761898 -0.76828164 4.637955 0.79476327 -1.6474032 4.0021377 -1.4884677 -1.3238095 1.9147058 -2.5695055 1.0945398 3.3438516 -2.9103403 -0.8734117 1.0117456 2.8893106 -1.8609242 -3.133265 0.50822055 2.922334 -3.9971278 0.63181746 0.9581272 -2.5215852 -4.9142456 4.7732506 0.82236403 1.1276672 -3.3777647 -3.7174273 -1.5001067 2.1622572 1.5268953 -1.7166014 3.4806678 -0.44329953 3.518853 -1.5961372 0.25868514 -1.2847381 -0.9504096 0.9488717 -0.7227645 -0.46726698 2.7035637 0.7054796 -0.35572004 -2.1116526 3.8112748 -0.45016602 -4.9652863 -0.31111163 5.43113 1.0011561 -0.8613877 1.1845242 0.053985894 1.2978331 -3.267467 1.0471079 2.6781003 -0.46365398 6.2577424 -4.6735682 -0.42185026 2.5914516 3.8549037 2.6858437 2.4721146 -0.13040064 -5.5205297 -1.1469126 1.2455282 -5.703057 5.542439 2.751306 -5.9637413 2.7129939 0.36179647 2.0977614 -4.654027 4.5364914 8.479585 0.85290074 2.719247 -1.4062731 4.402552 4.7390823 -1.7979182 0.21883856 1.3362335 0.7199196 6.871806 -0.55642736 -4.2511144 6.2454386 -4.6014776 1.4445364 3.948465 1.8297257 -3.122649 0.676738 -0.160838 2.085391 8.032335 2.853324 5.4824414 -2.5318317 -6.33096 -0.03638555 -3.1534894 0.19137673 0.13845693 -1.3815054 9.987033 2.588502 -3.417198 -1.3666748 2.4612799 3.6000075 2.8307147 -0.8444205 0.032024786 1.1767852 3.339073 4.117018 -0.7806299 0.76873374 -3.8780246 0.22584373 -3.8553615 -0.32095042 0.97338027 -1.7096204 2.5416956 -4.7285438 1.1779485 -0.58232397 2.7364728 2.3199441 1.1330212 0.9606511 -0.40229756 3.996691 0.6240649 1.065602 0.59182894 0.79183435 1.2709447 -0.60467434 2.6275318 3.262065 2.4759524 0.42222357 -0.5909438 0.1007435 0.7120748 3.1114001 1.8883842 0.7331916 -3.1694386 -0.25891322 -1.2042695 3.2278912 -0.23817083 0.050510585 0.78443944 -2.7016666 -0.19787796 -2.257581 0.23010883 3.7579145 -1.0134245 -4.714361 -4.218329 -0.34974355 1.6759694 0.55708367 1.1757717 0.2937179 1.1156017 2.5565035 -1.4543244 1.0608242 4.276094 0.18216726 -2.6316001 -2.181639 -2.6936963 -1.634584 -1.2631383 1.3214777 2.4616156 0.4608046 -0.61366594 -1.4793218 -0.4340053 -1.6749825 1.4265144 0.77062345 -2.6975965 3.2325423 3.2909384 3.790064 0.2371474 -5.9188547 -1.3627846 1.9169184 -3.2310658 -1.0049976 0.12572472 0.105553806 0.68737364 -1.266159 3.6231134 1.1472943 3.3228555 0.39179707 -0.30050188 0.9210116 -0.34548372 -0.7317138 5.0391364 4.415762 -0.01479432 -3.1599574 1.8231813 1.6353024 1.3084453 -2.8257155 1.5597336 -0.5414702 2.3907228 -4.6248927 -2.6203094 -1.6005962 2.9805362 1.2689499 0.2919193 -3.9576857 7.0034137 -0.2738964 0.1679313 -6.2146883 0.5750999 -1.4698352 2.4363406 1.3006049	2-deoxy-scyllo-inosamine is an amino cyclitol that is scyllo-inosamine in which the 2-hydroxy group is substituted by hydrogen. It derives from a scyllo-inositol. It is a conjugate base of a 2-deoxy-scyllo-inosamine(1+).
52921647	-8.408534 16.924797 10.2096815 -2.4699445 1.2039351 -49.101078 5.4323263 -1.7599754 29.495773 11.607734 0.30409372 -12.231324 -23.427738 15.3744545 13.605313 -8.21277 13.428184 -22.72907 -58.711205 29.367258 -14.29054 -37.295986 -28.374908 -12.662093 -22.300434 4.3142033 7.2471695 16.642935 3.4850483 -15.583218 6.953619 -5.7038813 7.446583 23.034134 41.798996 0.82016385 -13.529328 26.39075 6.6284733 0.030163236 -26.124132 12.14945 -5.0377975 2.2807546 -7.3453984 -1.260236 -2.3243723 18.133173 -2.4068382 53.182896 18.74615 -9.008709 25.662924 5.4924154 38.58815 -0.22235075 -9.467601 24.85072 -10.271434 -7.0107718 11.220864 -18.343086 3.0605035 14.332094 -16.180834 -0.22759914 12.149071 9.412023 -0.6394018 -17.960817 1.1298654 11.820657 -27.485264 10.64828 -0.8924905 -17.017082 -44.45925 28.115961 -2.0320597 6.935268 -25.295235 -18.211267 -14.601366 7.844089 15.434908 -7.0619297 22.007298 6.4937305 21.77755 -8.206333 -3.8477588 1.091842 -0.27387384 10.63989 -5.1652546 -12.10212 21.924168 7.591258 0.5638785 -9.604933 25.027023 -2.273452 -34.90059 -1.9754782 20.956686 10.596504 -4.180547 0.934365 4.0477805 14.725455 -18.97893 15.178814 7.9271317 -4.690964 37.016434 -23.91562 -10.468151 14.245258 25.440243 20.338743 23.371103 9.3259 -28.184679 -8.552611 18.528744 -49.863773 42.29455 20.108055 -30.778576 21.310865 0.82343715 11.507282 -33.309734 44.077084 52.469078 11.242502 12.348505 -8.299942 41.42452 35.178673 -21.581772 -1.0946032 8.127943 11.836546 56.16827 -22.267365 -19.002285 42.28954 -32.30403 5.703717 20.921541 10.990922 -24.883453 11.209696 0.6520678 14.184351 46.00337 26.563385 51.238697 -10.84118 -48.21888 1.4274493 -23.212984 -1.820442 15.968074 -7.5086336 69.934074 20.75536 -30.019316 0.6021392 20.550415 28.571484 21.604977 -5.3826027 -8.59641 -0.21574485 35.203102 34.348698 -8.696904 -7.202065 -26.0587 6.304201 -23.992657 1.4146236 3.316106 -9.114895 6.049979 -19.262003 9.711577 -1.2863013 16.648891 12.969981 6.712622 16.613142 2.06997 18.095295 5.1992364 1.6781836 6.0903683 6.8894334 1.4476504 -4.4013124 14.012459 35.36865 13.011775 -2.8394237 -4.958308 2.4786892 -1.3465731 20.690742 4.17734 -7.575932 -18.769053 -10.869565 -12.805144 21.420975 -6.613644 0.59574896 12.738133 -13.944305 -5.259819 -0.594169 -2.8039284 24.349636 -11.005605 -23.142685 -24.180563 9.715329 10.302594 14.3777075 -0.66716325 6.855839 5.4200797 2.0959535 -4.588239 4.8191323 26.15633 -2.6908674 -36.139942 -15.778824 -6.6216927 -1.7185661 0.17002495 -8.26758 20.178915 5.956292 4.4168625 -17.702589 -7.307602 -4.7926197 8.810169 8.218919 -15.054846 13.208094 15.298426 20.466492 0.34383893 -36.635372 -15.357231 8.74032 -17.208944 -17.362877 5.915808 -4.189596 5.6607213 -10.914738 16.86102 15.802315 26.47922 -7.0304785 3.0511973 0.54375273 4.421976 3.496123 38.680458 33.962955 -4.704461 -16.914759 19.247389 16.980804 -0.7834374 -5.806502 5.707655 2.078851 25.477594 -23.06722 -13.790914 -8.583921 30.648151 7.570098 15.175413 -15.52403 44.11402 -5.1048512 11.644379 -38.887188 -7.7879043 -8.974321 21.798569 10.879627	Beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-OMe is a methyl glycoside derived from a hexasaccharide consisting of three units N-acetyllactosamine coupled in a linear sequence by beta-(1->3') linkages. It is a methyl glycoside, a hexasaccharide derivative and a glucosamine oligosaccharide.
10508510	-4.488991 8.032551 -6.4233327 -0.20319909 -4.4631505 -9.931354 -2.0633705 1.1171565 0.5455576 4.390933 0.37302938 -13.816819 -2.7571583 4.648275 -3.8121133 -2.463463 0.4641422 3.3537703 -20.48584 2.1556108 -9.820233 -12.314369 -5.0283813 -12.585343 -8.758691 8.474795 0.3299319 13.536853 -5.777108 -9.397042 2.510163 -8.0740795 0.20894161 11.787574 15.687591 5.330721 -9.354348 8.212314 -6.919001 4.479259 -1.1105896 -0.13003603 -3.8009818 -6.005121 -12.003797 -8.243709 -0.9244945 8.599742 3.7267916 13.910693 9.989101 -0.35426363 8.85539 7.5685525 6.979241 -4.444097 1.5735086 0.8889124 -1.5682117 -2.9789884 -1.4522803 -8.700622 2.150367 17.093916 -1.1540473 -0.3778968 9.8579235 9.377096 3.5788064 -4.368637 -2.6558259 5.1877394 -13.593761 -0.77977717 2.42875 -5.9067407 -11.800959 16.404028 6.185742 9.127551 -5.802674 -4.936428 2.2615523 13.605304 4.006914 -3.012708 8.574948 0.3087871 20.360476 -11.079231 -0.93058276 1.1353377 3.2685108 1.7805235 -5.956419 6.709051 5.319695 4.2447877 3.9292831 2.0309088 4.602269 -3.7364473 -13.596152 -0.1358054 5.0761933 4.4668074 0.7713266 -1.8157556 0.12256631 15.270309 -8.32051 -1.850976 -12.764571 -4.788962 11.645832 -4.6315565 1.6976999 4.7832003 11.000249 13.903927 9.81269 2.6387012 -13.652751 -3.402428 9.897492 -22.649931 21.856327 11.452404 -1.4282286 15.173862 16.244133 -8.509219 -12.802033 11.03264 21.602962 0.9949682 9.136418 5.6745048 18.601576 10.20812 -8.221905 -3.3904884 -4.558478 10.016711 18.276289 -13.59393 -6.9242425 14.533166 -12.943214 -1.9068489 2.6705697 -0.64336973 -24.056147 6.295694 -2.1709538 -2.318808 17.563452 10.269655 17.144524 -10.788978 -13.511225 5.0852594 -14.526372 -8.568797 7.8316307 -1.7274344 19.143507 15.757371 -10.708302 -1.3430814 2.9042437 17.421362 4.982267 0.19628312 -7.260184 -6.869035 13.607543 17.039476 -10.787063 -7.055729 -3.8845627 1.7404102 -10.186094 -4.20042 9.1620455 -3.6910887 -1.3447438 6.597541 10.670979 4.8184047 6.7999363 16.105835 2.0990586 -0.6220782 0.77654916 2.6191304 4.429622 7.091666 3.7310767 3.5790627 -5.1876006 -6.067736 6.431701 14.600213 2.0038197 -2.0513897 1.9577365 -5.304339 0.37599003 2.0007305 3.7357907 -1.6744633 5.254174 -8.298128 2.9241405 6.3927903 -2.2605462 -0.7057805 3.0164397 -4.071521 0.26718876 -7.63762 -6.856073 4.4515944 -21.440842 -5.4691176 -5.6787767 -1.0266373 -5.6644273 4.957564 2.274928 6.2458706 -0.29408488 -4.596055 1.6880358 -1.7717875 13.522115 -0.15402456 -3.62381 -3.8695939 -3.0024474 -5.9135256 0.000988096 0.06902747 4.115167 -1.3728685 3.497512 -3.698956 -2.8535101 0.49026084 14.65856 2.943008 -6.5182843 8.25367 -1.5218858 3.9980655 8.925369 -12.17377 -7.1861167 -1.6502368 -3.9348567 -8.049587 -10.123725 -1.9842659 -1.945781 2.2202888 2.739109 -3.263978 10.607386 0.85442346 -1.8203323 -9.662181 -1.8452406 5.183891 7.3338256 5.350307 0.18520984 -2.8255138 4.5928297 -7.6272044 -15.9682045 -3.480148 -5.095985 6.0578995 13.863356 -4.5872655 -5.4346204 -0.03936915 16.320276 5.529041 6.063836 -5.068834 18.345781 -5.009799 1.2126994 -16.613722 5.449843 -5.428554 0.112441935 8.631687	Stevastelin B is a 15-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has a role as an immunosuppressive agent and a Penicillium metabolite. It is a cyclodepsipeptide and a macrocycle.
118797925	5.920737 19.25234 5.6160707 -12.436647 1.1174572 -21.578377 -6.9922233 7.0846643 -7.357926 11.406397 17.787067 -16.084913 0.9147608 2.4262204 1.4563242 -6.786499 6.8823767 9.409972 -32.197433 7.536003 -9.946289 -11.170707 -2.6049836 -22.637922 -13.410559 13.936714 2.6505878 21.857395 -9.610159 -13.370459 1.9456934 -10.215815 -3.984101 14.16958 28.871023 11.777841 -6.697854 27.593315 -1.0184138 11.96159 -7.883292 -15.68666 -5.699221 -7.0221796 -21.86621 2.3853478 -2.8094945 8.987484 -4.7534494 20.23582 21.33023 8.40687 17.08664 10.9180155 16.971544 -13.408427 -1.9370855 3.3122914 -3.291194 -8.69862 0.7378158 -24.264023 2.148202 28.20848 5.541764 2.3124883 3.1766856 0.34970778 9.482866 -13.53198 3.5653858 -0.28711644 -14.85132 11.465372 -2.542313 1.6567528 -13.185386 20.190235 5.5103583 5.8593407 -13.863719 -5.5530195 -0.033478476 17.662619 5.6331716 -0.74668574 9.321418 5.532189 26.754745 -17.18239 4.892016 7.65716 14.1355505 -2.7126913 -2.7711287 -3.4257653 9.290674 0.8200932 10.259171 9.778338 15.628589 7.163589 -17.028662 -2.1618788 -13.493687 10.523104 2.5084302 2.578251 8.950304 19.456032 -13.221323 8.549953 -16.816257 -6.1617084 7.6838098 -1.5036778 -11.371346 12.863177 17.970905 19.794989 29.630438 4.509687 -12.689292 -1.9127287 15.440347 -41.389717 24.898722 29.007221 -8.06827 22.658197 21.274973 -11.505513 -14.0042305 14.346285 27.65997 -4.4741364 12.477231 2.0317724 31.588888 11.017463 -12.934204 1.0675869 3.7618 9.672075 31.013279 -32.66817 -11.959419 29.12375 -22.757977 2.0902636 10.001091 0.90727174 -22.369162 5.9644933 -8.897959 9.387727 17.498293 25.052826 38.59529 -7.791746 -28.771393 8.635321 -13.724544 -12.37235 18.91385 0.21646123 23.714579 22.30272 -14.778047 12.517499 11.235671 22.198874 1.4593687 3.775133 -3.7663183 1.3208098 31.51543 12.90282 -19.807293 -17.152706 -3.493663 4.6072764 -13.710555 1.4715636 15.1707945 4.6753626 -1.9257387 -4.062503 10.509601 14.042249 7.34782 27.778727 0.96317625 -0.4896314 1.8933526 9.446061 8.788741 12.419811 8.996153 4.8318095 -9.182812 -0.48599237 9.730631 10.108105 9.135901 -11.10533 1.0730231 -2.8832016 4.210054 5.2040296 -7.1106677 0.67828655 8.817606 -18.220835 0.18326415 0.19964221 -7.824019 -6.402706 20.816145 -10.188757 -9.283351 12.31559 -12.145027 13.337107 -35.761906 1.1189504 -17.428175 0.1325874 -8.961005 12.794055 7.634103 6.5261927 -7.2199163 -9.885933 2.111523 2.12107 29.513718 -3.0333738 -17.530893 -6.591857 -5.221329 -4.8687754 4.628575 -6.0420556 8.49983 8.010199 0.05861196 -5.6380906 -7.3226333 17.745058 15.6493845 1.1904411 -5.5906854 5.3584247 10.123111 -2.402246 13.761472 -19.023806 -17.909517 -6.094931 2.7173722 -12.405421 -2.1284795 -9.042196 11.8193445 -0.8605685 9.284527 -9.2924 19.140688 -7.4623814 -10.660711 -4.357325 2.8629847 2.78933 7.6906977 32.942043 -7.2944818 -10.581289 18.897263 -5.5734563 -8.237871 0.84410256 -7.8652115 -1.4559902 20.40699 7.6589046 2.0527341 -11.10845 16.456402 12.909605 14.306274 0.15851688 19.965734 -2.6718152 10.330426 -15.712532 6.435024 -1.4999233 9.64413 9.5374	1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-octadecanoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and octadecanoyl respectively. It has a role as a human metabolite. It derives from an all-cis-8,11,14,17-icosatetraenoic acid and an octadecanoic acid.
12991809	2.941759 3.9430394 -2.0458236 -3.4131267 -4.9024515 -3.0455537 -3.202834 -0.4292381 0.72697955 3.0624592 8.103713 -8.032989 -0.49445638 11.077733 3.6351805 0.22211756 9.206604 -0.58736956 -10.112829 3.990324 -3.6688116 -8.709787 -3.4827561 -2.3369193 -3.5708666 0.66501236 -0.407984 11.988292 -2.080703 -4.257703 1.8342367 -0.7843163 0.77177805 5.8713303 7.974462 2.2833512 -0.8504505 1.9035583 -2.2996283 -0.8963045 -2.5399432 0.9183023 5.534871 -7.450455 -0.2216839 -1.2707266 4.7049637 -2.504383 0.37067014 5.2209263 5.553094 -3.2392812 2.2484689 3.1529381 -1.4434397 6.484571 -2.9684815 2.2123752 -2.574258 -2.1359034 0.94173485 -4.945882 -1.917782 8.21801 -2.472546 -2.3678017 2.5393913 5.4497466 -1.654531 0.76451135 -0.99769574 1.6212035 -3.9949353 -2.4873972 1.1102889 -3.884895 -2.6209214 10.82162 6.9222164 7.661479 -1.8662866 -2.5313146 -1.8995999 5.172654 1.7352569 -3.3611667 0.05471131 -5.229809 12.009026 -4.3180685 0.7907816 -4.202896 -3.468997 0.6889662 0.78947586 6.503125 -0.005212724 3.8627138 -5.546861 0.009149998 1.2987741 -10.231914 -6.8513646 -0.04219252 4.788825 3.184527 -4.0388 -4.7897754 -1.8775756 2.942186 -5.4842305 0.5072071 -0.014815733 -1.6378186 7.135291 -4.3858814 0.197715 -1.9921918 3.389775 8.922376 2.7509043 2.0817356 -4.717593 -1.1144986 7.704571 -8.13317 8.071756 3.612314 -2.8751316 4.426023 2.911372 0.19437256 -10.284447 1.2078543 9.872631 4.3586607 1.1083493 0.90675163 7.6595635 8.060444 -5.7268476 -0.9668761 -1.3658694 4.544175 3.7044978 -7.3744597 -7.12907 3.1769862 -4.2747803 0.3476556 0.3972521 -2.090023 -12.218026 3.5944328 0.8432915 -1.1504589 4.8330007 3.4425294 1.8531841 -5.944243 -2.0292418 2.0703628 -4.394522 -3.7391458 -2.4954748 -1.8744816 9.921671 4.011421 -3.4729877 -4.718222 -1.0251666 4.9672723 2.09691 -1.3946853 -2.3783863 -2.4499924 0.29769108 4.337832 -4.4199357 1.472525 0.3329927 -0.07958104 -7.8428507 -0.8160161 4.6646824 -1.9200875 -5.0502295 4.195626 -0.6647338 2.797099 5.035454 4.13262 2.5118716 -3.4092498 -0.8646698 -0.7251104 5.4752226 -2.913548 0.7190722 1.1448203 4.5049715 -2.4170249 4.5091057 6.417827 1.289433 2.0208125 2.8144836 -2.0035546 3.6621296 3.364428 -0.2183347 2.8848062 -3.304111 -2.8491266 3.3180428 0.26537815 0.37962067 0.9719033 0.582927 1.3537596 3.6715665 -6.6358294 -3.7846425 -0.62463444 -3.6761496 -4.36719 1.8262694 -1.0647644 1.4757686 0.6247965 2.0277882 4.5398045 2.5070503 -2.7201672 0.32241756 0.9487104 0.17229691 0.16085404 -0.20180106 -6.5874615 -3.4051652 -3.4540446 -5.14498 1.7003267 -1.4541239 -1.2289346 1.0548918 3.257808 -2.4732728 -1.5690078 2.0055616 3.434642 1.7086008 -0.043367308 -0.9635583 1.2562407 3.3426213 -4.5479374 2.498278 -1.9323598 -4.8669505 -1.6595129 -5.7908015 3.0654473 -4.8693194 -1.0278069 2.8250608 0.31237292 3.778168 0.5864321 3.8307617 -2.426716 -2.4044776 11.084122 7.522336 -1.5843856 2.7008255 4.6780596 -0.81143796 -4.31512 -10.847708 -4.7621207 -4.9062824 3.944055 4.5236454 -5.7875285 -5.059262 0.4527852 8.382873 3.3762243 3.0692692 0.26460552 10.291414 -0.029723257 -2.775833 -10.008869 1.5714059 -2.395396 1.8551903 4.565079	11,20-dihydroxysugiol is an abietane diterpenoid that is 11-hydroxysugiol in which one of the hydrogens of the methyl group attached to a ring junction has been replaced by a hydroxy group. It has a role as an antioxidant and a plant metabolite. It is a carbotricyclic compound, a meroterpenoid, an abietane diterpenoid, a member of catechols, a primary alcohol and a cyclic terpene ketone. It derives from a ferruginol, an 11-hydroxysugiol and an 11,20-dihydroxyferruginol.
49791954	1.916369 2.235179 3.7094276 -6.534964 -2.5140903 -7.148284 -1.3000886 4.5766883 -3.1868055 3.5919719 5.3126698 -6.091902 0.620951 -3.5492275 -2.9971743 -4.6131253 -4.595209 1.1397498 -3.0312934 0.8356458 -8.709309 -6.0672603 -6.4156938 -8.323709 -1.9648163 5.8499827 2.9860108 3.8789754 -2.7174761 -5.4209547 -2.3862903 -8.1322775 0.051352803 3.77753 3.9359152 2.185935 -0.6882801 5.8003993 -0.32740638 9.345814 -4.224223 -7.0769534 0.23005268 0.07078537 -4.8139706 2.240324 0.16510238 1.2264779 -4.320549 3.7314212 7.9074407 0.2846743 4.2447467 4.635212 5.0703416 -1.7291975 3.45264 -0.97484 -2.3277056 0.621365 -0.10387683 -3.6588411 1.3372796 3.6730156 -0.12954068 3.0954847 2.1577916 -2.0791879 3.155242 -0.7054869 2.133814 3.2048225 -4.766815 -0.8119814 -5.571638 -1.0858816 -2.5757422 -0.62365025 -0.61706334 4.032608 -4.536738 -4.6824255 -1.0433542 2.0371437 1.8872347 -4.054648 0.96114475 5.9359612 1.6343637 3.6802728 -0.4585284 2.759096 -0.509718 0.35727537 -3.4105878 2.6300147 0.89305854 -0.9769695 -1.8922247 0.7253733 3.7988431 1.0926253 -4.9637036 -4.116905 -4.702009 -0.47508633 -0.5343844 -1.8409593 0.9926227 3.575949 -2.4342482 -2.0198948 -4.3629823 1.9344954 4.2479515 -0.9015596 2.9469395 -0.5947975 4.5233035 3.742797 7.4958386 -0.9901242 -4.9144764 -1.7042713 -0.14193164 -6.0396357 6.023617 7.8613772 0.43409148 -0.041328445 7.62592 -1.9794376 -4.130339 2.3297887 3.246467 0.8450236 2.1683612 -1.2145576 10.697306 -2.866687 -2.3882632 -0.17040616 2.3755884 7.1591024 6.454753 -7.7881603 1.025546 4.368601 -1.7049887 2.2527714 -0.26542184 1.6488751 -7.3274565 -1.9604496 1.3837142 0.56438917 7.2714963 3.293855 4.5211678 1.6484017 -7.522515 3.4124708 -0.9766569 -7.133537 2.7494593 -6.7121625 4.0422473 3.44535 -5.3501525 3.9733498 0.17727442 4.4886847 -0.33599052 -0.3207333 0.6280214 -2.6006205 6.7795143 4.579534 -4.311553 -11.562089 6.5406117 0.7326292 -3.776654 1.3465077 2.9334564 -0.59726065 -3.6927986 2.261653 3.7754602 6.339234 5.3904505 10.431964 -1.5076425 -0.701259 -6.616055 1.6955483 1.0247855 3.1447754 1.7701833 -1.4715321 -7.006144 -0.773141 3.6211789 5.6583395 -1.3648301 -3.541789 2.6258752 2.4317842 3.227325 4.353675 -2.7528489 -0.6658294 0.05062519 -2.8559203 2.5153852 -1.2925277 -6.4513288 -2.330149 4.0378428 0.23555215 1.1828839 2.58517 -4.276846 3.0911694 -10.321155 -1.1299438 -0.5227346 0.50055736 -5.4867296 4.366724 -2.0314415 3.1777768 -4.5599227 -2.500947 5.1457453 -1.4785961 6.64897 -1.6009771 0.4147496 2.9013638 3.8134062 0.19506535 -1.2134918 -2.4582448 3.6357791 -2.9866378 -1.1554695 2.873956 -4.755196 3.0102901 5.6878467 2.8666627 0.040528804 4.6695466 -2.1394238 -0.9156004 4.961753 -7.0942564 1.3435704 -1.6095879 3.2923143 -3.420279 1.8538798 -2.2850013 1.4739861 3.1030633 1.3667997 -0.5433612 7.437362 -2.0394282 -2.2572958 0.2667049 4.830715 6.0361414 5.9830537 -0.033405915 2.91054 -0.9757638 -3.2227287 -2.6949947 -3.5916238 -1.8514985 -5.0213394 -2.6556702 7.865183 -0.31365278 0.13087645 -0.0068955906 3.8127296 0.56936365 11.269667 2.9197133 3.9146292 -4.924575 -1.0467514 -5.635647 -0.6455834 -0.039786667 6.972422 2.159284	L-saccharopinate(1-) is the conjugate base of L-saccharopine arising from deprotonation of all three carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an alpha-amino-acid anion and a tricarboxylic acid anion. It is a conjugate base of a L-saccharopine.
70697852	7.3665376 4.559489 1.1335489 -3.8612251 -7.4992747 -6.0977945 -4.3168573 -2.2640681 6.621065 10.917189 10.769351 -9.52521 -5.330726 14.986171 5.460504 2.1569467 18.880905 -4.4870586 -12.328718 7.412642 -4.284275 -19.193966 -12.009662 1.138387 -10.885044 4.8836555 -0.07447313 17.996532 -0.6290649 -10.410108 3.4137244 1.1786586 -2.7064767 8.323957 15.704514 0.080550276 -2.8538647 8.395007 -7.199951 0.6761757 -10.401088 6.4444222 21.198175 -4.390199 -3.1582272 -0.2803284 0.44268483 0.6288852 -4.567769 6.288572 8.552262 -9.623344 6.1000905 0.52310514 3.0830648 13.899711 -0.3518954 14.375586 -1.0760163 -1.1736519 11.86025 -11.001218 -4.1324015 19.88931 -7.1602087 -6.563294 3.2791228 4.725812 1.1733079 -5.959939 -7.702963 0.48036256 -12.179984 -2.4714248 7.29856 -5.6778173 -0.05198714 14.700107 4.707692 6.660064 -4.9158115 -3.594839 -1.722227 10.812759 4.491236 -6.568951 4.404888 -6.0106506 13.682496 -2.5722365 6.928595 -1.8627621 -5.661179 3.600824 -0.48330677 7.746024 0.83566356 5.3002524 -10.125207 -5.182403 3.0287504 -13.128005 -7.9534993 1.8114834 6.951087 8.764775 -9.715963 -11.464215 -3.933584 12.420587 -11.264357 8.505188 4.8824525 -2.1594965 12.292042 -7.8229575 -0.39114493 -2.0755565 8.480075 12.176042 4.8808584 6.373247 -6.3844514 -3.1744602 13.030556 -15.541079 10.861557 4.464299 -5.5840936 11.005031 -0.5515969 3.2098045 -15.363944 3.803275 14.901837 7.410805 4.7714047 2.7031162 16.942984 11.032934 -9.568286 1.082408 2.886963 5.6275682 4.5888014 -12.623323 -11.780946 7.453967 -5.156514 0.14394829 -7.049701 -1.950986 -9.790847 3.857074 8.240552 0.12496234 8.395575 8.074027 12.670086 -5.810076 -6.9360394 2.1174283 -8.0155525 -3.399143 -15.98251 1.2428665 15.781572 3.9312458 -10.174961 -4.9119015 5.4741883 9.525742 1.0957147 0.6039757 -4.1211386 -2.990597 1.3126872 10.586481 -3.6465611 2.7003767 -8.367503 4.6524887 -11.891151 0.13370404 7.991858 0.64582384 -8.462608 2.501422 2.5565066 0.75859463 12.166257 7.6125684 6.075361 -8.649417 6.790291 2.1713395 11.27626 -1.7669804 3.371733 3.6082325 3.365861 4.9013596 7.738926 13.317458 4.6851106 4.799749 9.70097 -1.595912 4.8299646 8.880395 2.266946 -1.0123687 -11.19937 -9.828213 4.8834414 1.7030183 -0.19501932 -3.394402 3.5496328 3.9059784 6.59038 -5.9632497 -7.730352 1.1229385 -0.96743435 -13.717198 -4.5328865 5.978371 3.6116555 9.567096 -0.7670853 2.1817517 4.4845066 -5.731499 2.322149 4.2650323 5.586277 -0.27839935 -6.173732 -15.88078 -6.4597964 1.7932427 -7.932435 3.7478065 -6.9171014 -3.7236779 -1.9989015 8.535348 -5.5862203 -7.9917517 2.2559383 2.1491647 -5.3815036 1.3926986 2.4943502 11.7620945 6.0285835 -6.617882 3.0698779 0.027107233 -12.918152 0.8958167 -6.8756394 0.34651896 -3.507403 -7.928551 6.0659204 -1.229631 7.5184937 -6.1962085 1.6701858 0.8364338 -4.99644 14.876497 9.659574 1.2300813 -4.2780333 2.6551223 -3.9340622 -6.586342 -13.1805315 -3.5133471 -0.33921054 -0.27964032 -0.1837419 -8.346997 -14.983411 0.52963656 13.134114 5.941482 9.450673 -4.4821067 19.987469 6.5841837 -7.309969 -19.372765 1.4390115 -5.360635 6.102411 9.51723	Salvin B is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 3, 6 and 24 (the 3alpha,6alpha stereoisomer). Isolated from Salvia santolinifolia, it exhibits inhibitory activity against cholinesterase. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triol. It derives from a hydride of an ursane.
70680303	-2.1601133 12.306558 5.827983 -2.2141752 -3.5087368 -26.40985 1.3558949 -1.3895569 13.485388 5.115753 0.8931476 -7.701403 -11.949599 9.106622 4.865406 -0.5476892 7.8716416 -8.891219 -30.79534 15.60541 -7.911589 -21.050787 -14.360452 -7.47238 -10.334861 4.701761 4.5209484 8.838814 1.7493414 -8.33424 3.8256896 -5.4017477 2.1529682 12.471806 21.309183 1.5142665 -7.1012535 12.883687 0.030717656 0.45034254 -15.779376 5.234881 0.654057 0.24650896 -4.8294473 1.0264618 -1.4375873 9.921909 -5.014185 24.80637 10.5349245 -3.1541946 11.738017 2.51567 15.547487 3.0326097 -3.0515819 14.903808 -4.274448 -3.4583805 7.3312035 -11.315123 2.316636 12.087931 -8.01597 -2.6433945 7.5171413 5.359396 -1.7825965 -9.420081 0.9477948 6.6538687 -11.896072 4.1514297 1.0870843 -6.631385 -17.35504 14.587779 0.07701478 4.231284 -10.464748 -10.430851 -5.204268 4.148725 7.2202353 -4.379646 11.726712 4.404898 11.186838 -2.7178404 0.4898301 -2.9338233 -1.4166311 3.8219175 -0.8224166 -0.8866786 9.851089 3.5635955 -3.576588 -5.327982 12.4849825 -1.8928899 -17.751272 -3.2696388 12.236676 3.9456513 -3.374222 5.8279853 1.4284436 6.0786886 -8.43725 5.343534 4.801691 -3.445822 19.52991 -12.272183 -7.160635 7.014475 13.748213 10.04845 9.779588 4.9003835 -16.432276 -4.683409 8.305703 -21.513212 16.824316 13.26238 -15.504581 9.671206 -0.66547734 7.562803 -17.571 18.212635 28.547585 3.3021328 5.6143417 -3.2298539 22.54345 15.773795 -10.53907 -0.23033148 5.190172 6.2704263 26.662945 -11.834446 -10.796675 19.053102 -13.630653 2.7812634 8.510737 6.8455935 -14.659749 4.404187 2.6774974 8.056451 24.20307 13.4820385 23.144552 -6.4358196 -21.099693 -0.29607084 -10.539183 -1.167123 4.7575703 -3.6492448 35.904934 6.914184 -13.062647 0.6837959 8.870461 13.583877 11.520656 -4.985045 -5.359761 3.1354318 19.786325 17.768547 -4.899785 -1.7689598 -13.262449 0.21697661 -14.668561 3.0944386 2.8776875 -2.804125 4.2308693 -8.443047 6.2926154 -0.7355999 10.208009 8.381365 4.001833 5.931648 2.1968367 10.961261 6.2820115 2.5958335 3.641277 1.232364 1.9693501 1.7909126 7.877731 15.369571 8.463282 -1.7167845 -1.0001174 -1.2974111 1.4343394 10.201185 6.416285 -1.8441045 -9.959973 -3.39511 -4.1615977 9.405845 -4.137976 -0.33619192 8.538936 -7.6355815 -1.8360412 -1.6868278 -1.0632205 14.432924 -9.17832 -11.93665 -11.504393 6.293462 3.6712418 6.796959 2.7293646 4.2160416 3.1543562 2.5946796 -1.0679936 -1.4149154 13.068059 0.9754783 -18.60582 -10.797434 -3.7287853 -2.3500164 -2.7222042 -1.1720302 12.279939 1.4781995 -0.777089 -7.270283 -4.568649 -1.7759577 7.1937695 4.5133467 -8.59142 8.492791 8.715205 9.05099 1.3871549 -17.029459 -7.9373884 5.3703113 -9.67867 -8.677416 3.9614174 0.592069 2.1937063 -4.859858 10.355457 4.677057 12.622787 -4.0708694 2.4360914 2.691426 -3.062974 1.205864 20.24696 19.497421 -2.3474715 -8.594793 6.3299804 7.0047812 0.71098626 -2.0603886 2.451292 0.16832906 13.057708 -10.522853 -8.959283 -3.9089394 15.343687 3.9442844 6.873153 -10.264071 24.680975 -3.8880808 2.7053432 -21.152954 -3.144035 -6.0429873 11.536581 6.9483695	Alpha-KDN-(2->3)-beta-D-Galp-(1->4)-D-Glcp is a linear trisaccharide consisting of alpha-KDN, beta-D-galactose and D-glucosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope.
23427221	-0.8663169 11.205441 -2.0824234 -11.776675 -0.7410342 -10.176327 -13.527774 8.956005 -9.140266 8.854831 14.739023 -14.451791 5.4108195 7.445097 4.7434106 -8.034428 3.253459 6.121349 -21.60088 2.5317695 -8.315764 -6.365905 -1.3579186 -18.181732 -4.772749 4.496724 1.435725 19.126692 -8.476139 -11.376289 -0.81814677 -6.3795524 1.8757151 9.640921 9.722009 11.94047 -0.96897465 14.2043085 1.3959266 6.7775693 -1.0678422 -5.308749 -0.5499207 -8.56839 -11.5104885 -2.3328254 5.5766754 -1.2349645 -2.100853 9.954058 14.907696 2.693804 9.190546 10.97033 2.016298 -7.8604784 -0.73724437 -6.493667 -4.2307954 -6.0969033 -1.8541582 -8.522695 -0.792186 13.130758 0.66108775 3.2084734 0.49372622 1.4043517 3.278094 0.36678386 1.9448904 2.687003 -10.454794 5.484043 -5.2825985 0.97573507 -7.7047567 13.645314 9.078255 10.25327 -6.6708426 -5.030402 2.2391858 9.495625 0.6602284 -1.2214954 2.9891546 -1.3327893 19.246202 -9.624466 -1.4747549 -1.6206279 7.48547 0.986637 -0.034955084 1.4039477 2.8464062 -0.8467833 -0.95321614 5.40987 1.6773572 -2.3602872 -12.294247 -4.7289047 -3.909267 4.797928 2.2182505 -4.607164 3.800415 10.649726 -9.032927 -0.67601025 -15.973751 -6.2160416 8.0731325 -4.079441 -0.13417217 7.6568117 8.466991 16.271921 13.620695 0.024144351 -8.240759 -1.5107031 13.470148 -22.205732 16.628084 17.051275 -1.1427119 10.216973 17.671307 -4.911613 -13.666088 6.466869 16.400238 -0.315045 -0.34556404 -1.835604 16.909966 10.670271 -8.65139 -0.73907524 -3.12625 11.632209 16.372286 -23.643158 -6.8367763 10.009196 -15.821881 0.93448985 8.763664 -3.770468 -22.103056 6.342008 -4.104249 0.09470539 9.499435 11.24585 15.51462 -12.163178 -11.983099 3.9557717 -9.112052 -12.43016 12.197307 -4.117286 13.585101 13.823678 -9.11672 2.9240594 1.1041201 6.462598 5.0867443 1.060223 -0.24113049 -5.180163 15.322021 4.8004894 -15.246157 -11.230294 8.795886 -0.34429702 -10.773918 0.13757187 10.923071 3.4942615 -11.190559 5.913596 1.394675 7.237348 11.259908 12.2078495 -1.1856568 -4.444485 -3.6036565 -0.47198212 7.2384024 3.5026948 4.0113397 0.3327238 -2.6005733 -8.966032 4.104994 6.8555 0.3761503 -2.5436606 3.0225854 -3.9989214 10.079593 3.4811065 -6.381528 9.931703 9.736886 -5.043394 7.7304206 1.667534 -7.42737 0.51640487 5.0420074 -3.9538736 -0.20159963 -3.3588052 -11.743164 1.5630972 -24.437672 5.3239455 4.3417654 -2.6325536 -3.8852942 1.9470218 1.1352553 11.67137 -2.7381184 -11.373693 1.8928771 2.4388328 9.523584 -2.517431 -2.6086266 -3.1629899 -1.2691841 -6.1074624 -1.5587564 -3.1807132 1.6653097 0.93854463 6.5351505 -0.9780355 -9.226316 9.746489 10.946687 2.0614216 3.4143877 0.3405878 -3.5354583 -3.9491985 11.740477 -9.846009 -3.9601045 -11.052842 0.96594125 -10.802381 -9.081375 3.0456986 -2.043429 3.3374972 -0.2639172 -2.4251485 8.89486 1.4064343 -2.482555 -5.6180425 2.8226507 13.244377 11.474186 5.632515 1.129316 2.3182044 7.9416494 -6.361021 -14.616604 -4.4028835 -6.550381 4.970375 11.580718 2.2234464 4.2808747 -1.8736172 10.372104 3.6181793 9.987708 5.869632 11.065718 -3.325091 4.340412 -10.688632 8.409337 2.6164439 2.5543094 8.015674	Cystodytin H is an alkaloid ester obtained by formal condensation of cystodytin D with elaidic acid. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an enamide, an enone, an organic heterotetracyclic compound, an alkaloid ester and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid, an elaidic acid and a cystodytin D.
71728353	1.3078644 6.86366 -1.7828498 -7.8839097 -2.0093272 -11.774711 -4.812852 2.8120546 -5.492585 1.3482399 6.5778 -9.841794 0.4921965 2.1788812 -0.019796789 -2.0576367 2.1311498 0.6216359 -8.529236 6.316673 -7.863639 -4.4713554 -5.440183 -8.152622 -2.8296545 1.1047559 2.901937 7.889794 -3.931672 -4.8885045 1.4398841 -2.0966127 1.3419315 5.8557124 3.8304784 2.8731966 1.070042 1.8164364 0.6773497 5.407952 -4.6393933 0.4917427 2.0811713 -1.0901618 -6.311149 -1.0335801 3.5567756 -0.6704993 -2.5054202 5.4963965 6.9065933 2.7116914 -1.0286684 3.042418 1.6126401 1.2824224 0.97374797 0.4962002 -3.0584843 -1.9691443 -1.2724758 -4.565243 3.7486606 5.5067716 -5.388466 3.696739 3.0065732 2.614699 -1.0306346 2.972119 0.9246047 6.0512233 -5.177865 -0.73417586 -2.8041017 -2.507525 -5.4563255 4.508661 3.6831622 8.607067 -6.3910427 -5.3148537 -1.5763962 6.2556386 4.0478883 -6.959816 1.4607844 0.89508694 10.169368 -2.3623042 -0.24114387 -4.5205836 -3.3994257 4.704475 -1.7162578 4.3507943 -1.1415048 -0.41297454 -8.155251 0.6663001 2.0189059 -3.061173 -7.875065 -4.5352893 4.276873 -2.013714 -5.036376 -2.425742 -2.2522416 4.8471866 -4.0127926 -6.220817 -3.7530754 2.1782477 6.21487 -5.540311 2.8884869 4.3696 4.393746 7.048875 0.0137580335 0.40406126 -6.2999854 -0.06157814 6.593313 -7.503483 9.948289 10.296019 -0.4903558 1.3360271 8.554152 3.2257228 -10.163394 5.8126655 8.934999 0.047627404 -1.3708818 -1.2087648 9.630123 1.6784134 -0.91569936 -2.2902482 2.174632 6.583482 10.327383 -9.834055 -2.9626884 5.896526 -5.892071 1.3543925 4.302737 -2.3407438 -7.932396 1.9333863 -1.2603607 0.08550274 6.2904587 3.3547869 4.049672 -5.2703896 -7.3372836 -0.8521587 -5.4938445 -6.411529 0.9144875 -7.965004 15.349069 4.3947673 -3.6056852 -3.235685 -4.9649158 3.1316652 5.524006 0.08150762 -0.43762034 -3.5449176 8.324431 7.73072 -10.688873 -7.2718024 7.29737 -1.3826457 -7.857907 2.5014954 6.980706 2.0481174 -3.536614 1.1119941 1.3326353 5.7994504 9.737164 3.227374 3.585941 -6.1326923 -5.215904 0.3890472 3.8568072 1.3702238 1.0494447 -1.3645327 -0.09588045 -5.748246 2.0710244 4.2216783 1.168353 0.3006699 5.096202 2.2297366 5.073798 6.4811425 3.6145577 0.86100274 -0.26123542 1.5199592 4.491928 4.387936 -5.817399 -1.3841047 1.3737689 -0.43481797 3.1426976 -3.8231907 -5.9406624 -0.93505913 -8.578454 -0.25581652 -1.0592554 0.39113772 -5.9031954 4.048448 0.10283575 4.522364 -4.041478 -1.9521213 2.896553 3.063457 0.8647764 1.2185585 -0.32398593 -1.0584997 0.99944264 -2.3917446 -3.3801093 0.14551549 -0.3770014 -5.243849 -0.5864316 -0.5351296 -6.8126087 2.1292427 8.044267 6.0733647 1.4214499 3.1449609 -4.2052073 2.1478527 5.884334 -5.1998444 1.8203874 -2.9714496 -1.3165175 -4.557501 -3.8263304 2.1855276 -2.7479215 -0.58324826 2.0366435 2.6413944 6.4117713 -0.15184237 -0.6744355 -0.7820841 0.0727475 6.406626 11.16927 -4.4363813 -0.24152091 0.6381888 -4.717674 -2.2680247 -7.576082 -3.7958653 -2.6405535 5.0239825 6.2075796 -3.9166124 0.98889023 -0.16510567 5.1630225 -1.7254436 8.140086 -2.1232085 8.019419 -4.8801136 -2.9386895 -8.402932 0.4980216 -2.427984 3.455645 3.6901476	Thr-Pro-Tyr is a tripeptide composed of L-threonine, L-proline, and L-tyrosine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-proline and a L-tyrosine.
82622	-2.7544856 2.4786441 -2.59774 -0.36691082 1.6433127 -9.106775 -3.6121616 1.780515 -1.0719794 2.0862398 4.991421 -4.265972 -2.5757003 3.564948 5.2186313 -2.937775 -0.03634839 -0.63700974 -7.8404903 3.4804742 -6.1684103 -1.9912534 1.4428214 -2.866591 0.76887155 -2.3403106 -0.7652066 2.645992 -4.6701393 -2.027526 -3.5577185 0.14061776 0.30945688 4.8648033 -0.9790529 4.5863123 -0.3699696 3.4649625 -0.5060696 -1.237648 -1.9785826 0.6257171 2.607306 0.73220193 -4.149498 -0.5460032 6.226201 -3.1319172 -2.7444634 5.6148677 2.906181 3.4476151 4.3261547 2.7785635 -2.1493726 3.8557284 -5.6776915 0.31223297 -3.8899436 -2.2385564 3.1513054 0.3345783 0.11147359 -0.5764713 -4.8319883 1.7097323 0.46920824 1.5515622 0.019503936 2.4684815 2.5090764 -0.35272458 0.30816865 0.57945484 -1.7047262 -3.0825918 -4.457959 5.7056584 6.1461396 6.7697773 3.8068166 -3.247085 -0.6022424 2.0751224 -1.4568559 -1.456198 -3.0898914 0.65135515 4.4537187 -0.2670849 0.24305594 -4.4876213 -3.3890333 1.9711194 0.87891555 1.5377867 4.8610115 -2.5030744 -4.1104245 2.6818247 -5.678191 -0.2755659 -5.4990907 1.1152005 2.6121986 -0.14815493 -2.602537 -2.9376786 2.2439368 0.6577035 -8.737678 -0.95804155 0.39154932 -3.8176718 2.9575458 -0.4700876 2.9360304 2.8227687 -2.055532 7.5617595 2.9587333 -0.52210194 -4.990049 -5.7507396 5.7197256 -1.5287094 5.065322 -0.36064506 -0.058882073 2.4047773 3.1259277 -1.2980449 -1.9512227 3.0955226 2.6295269 0.59283984 2.7512639 -5.538489 0.609646 3.1266649 -4.240112 -1.1579641 0.25919896 0.16349411 9.141501 -0.76493543 -4.087175 2.885426 -2.24694 -0.4107824 7.5919285 -6.6124997 -1.3891304 -1.8254284 -1.8206292 0.8709929 2.7721963 -1.7956357 1.2265489 -2.050675 0.69974864 -0.24529304 -5.25132 2.4449358 2.7979975 -2.139613 6.2096596 0.5918663 -3.798885 -3.1843724 3.4759004 0.5243819 5.039932 -0.7218459 1.0505434 0.87344694 6.0481215 3.4793782 -3.2968154 -0.7305727 2.3431907 4.611113 -3.6096375 0.0010451078 2.338449 2.7542167 -2.5657578 2.2246 0.47602522 -0.072151735 5.7923813 2.425589 3.2052925 1.4961561 -2.5831935 -3.5376518 4.8423505 0.255732 -2.12415 -2.0221097 -1.4634577 -9.700083 5.033236 4.2672434 1.7918384 3.0393615 -0.30486405 0.3480375 4.4753466 5.821856 -3.297866 4.539414 -0.6580705 2.8412213 3.9652557 0.8469162 -0.38892308 -0.3395836 -3.1209407 -2.8838782 -1.8559813 -4.1080856 -4.7797685 -0.2741285 -1.8090832 -3.5756235 3.423858 1.6230471 3.753207 -0.5972404 1.3411449 8.141868 0.6847139 0.9398799 -1.5592952 0.10211471 0.3125615 0.59848946 -2.7218337 -1.0980303 0.060139276 -3.3731096 -2.1284108 1.4419737 -2.7472556 -0.593977 5.618598 -2.901612 -3.0669775 0.46589172 -0.38139832 5.26569 3.3002539 -0.46495718 -5.017391 -0.48474538 1.959636 -2.3569624 0.63047 -2.7470329 0.5748898 -2.7510614 0.1269963 2.9424884 -2.8503814 -3.710277 -0.7015984 2.671906 -0.22229306 4.407127 1.9724776 -2.2980654 0.38524953 8.038663 7.8070393 -1.8680781 1.356531 0.65272105 2.8542202 -2.77472 -5.831156 -4.1650796 -2.7640162 6.0265 7.2447214 -5.0602345 5.990524 -1.237581 6.243362 0.43388394 5.41353 -2.932333 5.654267 -2.1659985 -0.20158532 -2.2668192 -0.11165537 1.3685029 4.659933 2.6159544	Benzene-1,2-disulfonic acid is a member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 2 respectively.
14605198	1.9806197 8.758168 0.9760594 -2.384114 -3.4833395 -12.212406 -6.0500236 0.3357809 4.956964 5.683604 5.0220733 -2.979795 -4.5181174 7.244184 3.5837514 -3.6850774 9.408724 -1.6232489 -18.582426 7.7358255 -4.171159 -12.970208 -9.909017 -2.9017234 -7.4833736 1.269952 -0.17251426 11.054305 0.0134972185 -8.553813 0.81201595 -3.5602968 2.2267766 6.610741 11.726591 0.40810207 -0.08482139 6.8528733 -0.8819341 -1.3494781 -9.0058975 6.5773783 6.9758697 -2.8150284 -3.625151 -4.134458 2.4376764 1.2184576 -2.9328806 9.479127 9.508355 -3.8055732 7.163246 1.1954914 5.371728 3.882766 -4.8494287 2.9660468 -3.931112 0.7111927 5.57194 -5.6896696 -2.0165064 10.954753 -4.172681 -0.234764 2.8189611 3.9774761 1.4995303 -3.5043087 -3.0641565 4.379406 -7.220294 2.8071575 3.7523634 -2.5853164 -8.827006 12.518651 1.7556198 6.562961 -4.165171 -4.4413157 -0.20227447 3.975165 -0.30435225 -4.2876983 6.1858163 -2.7436972 10.763589 -3.9976096 2.7310526 -2.9646688 -1.4809278 2.5756657 -2.0515013 0.33415616 4.331025 1.3950833 -4.4107413 -4.816668 2.850188 -5.229706 -10.172962 -2.0965579 8.493845 5.019038 -0.023270875 -4.7488728 -1.2423695 4.9535575 -3.6384718 1.4574931 2.1526196 -2.1273143 13.358642 -6.9050407 -1.9870594 1.4760431 7.4058743 8.534644 3.5510745 1.2042824 -9.29602 -3.0103307 9.873089 -16.92824 12.02261 7.8274665 -4.3362246 8.135833 3.4673388 4.6040235 -12.492689 11.379216 18.204412 3.4773574 2.9728372 -1.6098187 9.069633 11.598845 -3.269992 -0.75311005 0.8485637 4.954007 13.093141 -8.601974 -7.3210077 9.732862 -9.550492 0.2571673 6.9847593 -0.12076706 -11.700909 3.6466377 1.1547041 1.4859313 11.837957 6.143171 10.558904 -8.571054 -11.229451 -0.15144336 -7.0947485 -4.8430696 -0.015160024 -3.4326904 23.330582 7.0737486 -11.523139 -2.2420757 3.8587344 4.8382554 6.15857 -0.45402765 -3.2680168 -0.9272202 8.213403 7.8748636 -3.4635413 0.54239583 -3.3114393 1.477843 -11.76539 0.40568906 2.789711 1.9256864 -4.046062 0.43055555 2.5369937 -0.046097048 7.580083 4.183233 1.2152278 0.8077425 0.40148517 1.6729585 8.539893 1.3442338 2.514485 2.6982524 0.019014016 -4.446556 3.3019974 12.563243 5.0041976 0.95681375 4.376079 -1.3088334 4.1321187 7.481737 1.2878325 0.6564132 -3.4674609 -6.65553 1.1274217 4.4910197 -1.4030931 0.48878673 3.522807 -1.2449112 2.4003105 -7.5247316 -4.8096304 5.207176 -7.6842937 -5.481444 -2.7095895 0.6892674 2.7686121 3.0172162 3.499112 4.718814 5.0402536 1.2650883 -1.9068863 0.019588143 5.0863137 1.90329 -7.5144267 -7.316747 -2.052597 -4.2037654 -8.442158 1.350585 1.1778699 -3.6917439 2.4103172 -0.9423146 -6.374594 -3.7668948 5.2806134 4.18761 -2.5217938 1.0243762 2.3752193 6.8003135 3.598683 -8.022618 -3.2092414 -0.7188313 -6.974981 -2.6206791 -1.1488615 1.5468746 -2.2319887 -6.503072 0.85286456 -0.3609757 6.1995926 0.8142639 1.3666645 -1.6770926 0.97481143 7.388916 16.005371 5.0359645 0.99637383 0.12880464 -1.4537044 1.7275229 -7.505944 -5.740165 -2.5540264 6.2065396 6.130287 -6.499452 -6.596124 -3.5817719 10.818004 3.6316109 6.2194285 -2.5073442 18.248714 -0.34958833 1.5565097 -13.553787 4.1890736 -3.672285 4.5052967 7.9690785	Lactiflorin is an organic heteropentacyclic compound with formula C23H26O10, isolated from several species of Paeoniae. It has a role as a plant metabolite. It is a benzoate ester, an organic heteropentacyclic compound, a cyclic ketal, a cyclic ketone and a bridged compound.
11333	-1.0235369 6.8111467 4.7803335 -1.8470873 -0.9153374 -14.751238 0.44718248 -0.76660347 8.928054 3.8562288 0.7050348 -4.2575684 -7.4394135 6.3373756 3.505011 -2.2029767 5.568443 -5.5175962 -19.418915 8.189518 -3.5469906 -12.188089 -8.959064 -2.7210817 -7.647957 2.3715155 1.3120562 5.326462 0.4898115 -4.367137 1.7320071 -2.2012577 2.300375 6.362897 13.284009 -0.36131817 -4.498818 8.327845 0.09941933 -0.37783372 -8.908821 2.601569 0.12503228 -0.07129164 -2.170129 0.6695589 -1.2508787 6.0860786 -0.9908838 14.356654 4.0915976 -3.0425034 6.750157 -0.11071978 9.089178 2.549819 -4.4822025 8.027967 -3.0169137 -2.2158422 3.7052004 -6.1536894 0.5241017 6.6761413 -3.5199516 -1.9001313 2.4569857 3.6318595 -1.1110075 -6.2108903 -0.8527069 3.7812846 -6.3001237 3.5037284 2.0125592 -4.2098207 -9.563596 9.826387 -1.4000847 1.7416861 -4.4969115 -4.647707 -3.3583608 2.1027744 2.76099 -1.5785469 7.9725137 2.0358443 7.1371365 -2.951865 1.0518235 -0.686486 -1.0663809 0.7147188 -0.6413629 -2.1320107 5.5732956 4.0795555 -0.76166993 -1.8385816 7.088704 -0.72924834 -10.561016 0.05352117 7.5398035 3.9520085 0.48031354 2.0537696 1.2498274 3.6602812 -5.050472 5.138912 5.254822 -2.8961945 13.227765 -7.2003264 -4.0354705 1.9340292 6.77324 6.92232 6.643781 3.0390832 -10.749507 -1.6535707 4.009369 -14.696507 9.785262 6.1817493 -8.3495865 6.567479 -1.055384 3.0415564 -8.60003 10.8098755 17.345627 3.983209 5.5317693 -1.747221 12.53866 9.602557 -6.7596846 0.829178 3.1709843 2.449257 15.516163 -6.579115 -7.7802815 11.743302 -9.38565 1.8689919 6.6030345 3.5305374 -8.349854 2.8657975 -0.469325 5.8863177 13.9293 8.3192 14.102719 -3.4027 -11.853452 0.34487778 -6.1695457 -1.9336814 3.202857 -1.1706111 22.706377 4.5106063 -7.9653964 -0.1047446 5.917718 8.710564 5.947224 -3.532367 -3.641243 0.9410441 9.495564 8.409042 -2.3811846 -0.8300002 -9.494933 0.71195406 -8.910063 0.6904562 1.6079285 -2.2828698 2.9893734 -5.1582694 2.3503695 -1.2973385 5.4757514 5.0121946 0.9207247 4.627347 1.442035 5.9959226 3.5248854 0.36460063 1.6324568 2.0346308 1.7407459 -0.31315085 4.449666 10.667687 4.9580255 -1.3565965 -1.1542557 0.6188098 1.0974321 7.2939005 1.9618888 -1.7284937 -6.6942387 -5.4730334 -3.5074365 4.617856 -1.5226032 1.8082141 4.876413 -4.1058626 -1.8867438 -2.8341422 0.18866958 7.9071937 -3.1849504 -7.857988 -7.228343 2.6355336 4.115871 3.111674 0.8756844 0.95082945 2.6876132 2.898078 -2.9763832 -0.9446712 8.057922 0.39922988 -11.1317425 -5.3407564 -2.6936834 -1.6876527 -2.4704065 -0.67333263 6.785774 1.271582 -0.8086277 -4.4239717 -1.7855303 -1.7022818 2.6994677 1.9489847 -5.705225 4.679945 6.0320973 5.444793 -0.54302275 -10.052833 -5.0839167 3.5647087 -6.951573 -5.0578175 2.7266226 0.2051247 2.1966152 -4.216105 5.7650037 2.3807874 5.780013 -2.5501726 1.6506895 0.58751535 -1.2587023 1.315023 12.110325 12.200098 -0.29866496 -3.7072814 4.014602 4.5940466 0.10042176 -3.2564123 -0.12177725 0.25918669 7.3083553 -7.401525 -6.319932 -2.732794 10.127782 4.5936265 3.333668 -5.1043324 15.521941 -0.49478495 2.0410554 -12.047293 -0.60425776 -2.8440156 8.090866 3.8542182	Lactulose is a synthetic galactosylfructose disaccharide used in the treatment of constipation and hepatic encephalopathy. It has a role as a laxative and a gastrointestinal drug.
5459361	3.9713843 12.812947 5.6043415 -14.28688 4.16578 -20.841269 -6.842605 9.984151 -6.4866037 9.669537 14.180866 -17.104918 -1.3082895 -0.7761595 2.3964195 -10.1412945 0.28716344 7.9800773 -31.21526 5.526084 -14.295078 -13.734568 -3.9462829 -27.595999 -10.444198 15.155338 2.9042556 20.230738 -12.89616 -12.252973 2.5349443 -10.26954 -1.6345946 16.767073 22.535624 13.539583 -11.584927 30.565237 -4.9178376 12.148905 -7.5242777 -17.34569 -0.99082804 -1.3606263 -20.90646 0.3294099 -3.6305304 7.9979873 -3.4793863 22.898523 16.693956 8.662411 18.460705 11.699195 14.21927 -12.066074 -1.0880325 3.9801068 -0.28039765 -9.382514 -0.5402327 -24.312832 2.2126653 26.473272 7.473336 1.19637 1.4178187 -1.3643222 7.066847 -9.306405 1.5398307 -2.6743684 -11.480126 12.224563 -4.751856 -1.2574096 -11.296503 18.72976 4.211252 6.4403787 -15.84374 -6.051466 0.6001429 17.071045 5.7128916 -2.4717968 6.973527 6.7848597 27.839695 -13.964295 5.3730555 10.82715 10.129165 -1.8299214 1.1507831 -4.1504354 7.6710796 0.7125763 8.745832 14.429409 11.848041 9.433201 -16.578386 -0.8086985 -10.9043865 11.915018 0.7299971 3.386464 9.226097 18.478298 -16.51662 12.24395 -14.1911 -6.331466 8.342434 -5.1594887 -8.229878 12.081836 15.878185 25.11095 29.11973 9.025512 -16.392101 -3.7751083 13.999438 -38.80437 22.183552 24.559654 -5.236389 17.286577 22.444117 -13.011274 -11.014708 15.219648 22.15182 -5.259325 12.630209 1.7606004 31.228281 5.2867694 -17.106382 2.3298514 4.6419373 10.796835 32.431522 -32.568466 -14.387659 28.227732 -22.286745 1.6409626 10.43238 -1.6518276 -14.950366 6.338943 -10.333515 10.0423565 16.895653 23.418304 37.318512 -3.6986032 -27.029297 6.7403345 -14.53209 -13.159192 18.525202 2.0895436 23.125721 20.074532 -13.960808 13.458615 12.15683 23.331375 0.99192846 -0.0019459575 -6.8573394 0.58738357 33.72607 16.784391 -25.133633 -26.104225 -3.121415 7.8158345 -14.389788 3.6316364 16.018978 9.524173 -2.280985 -3.5242524 12.938378 17.427162 8.231676 28.222507 -3.1194296 1.2669358 0.9045832 5.845057 5.489577 13.46624 11.471184 3.4474878 -11.408257 -4.1576133 11.120095 12.225312 7.1606646 -14.162033 -0.6612635 0.047843903 1.9010249 4.8514967 -8.482577 -2.2464986 6.607955 -20.502335 -0.5237154 1.7109056 -12.225119 -5.776078 17.188524 -11.347595 -9.278191 12.357895 -11.042484 13.338703 -35.817223 -0.27330256 -15.306132 2.7731485 -9.337851 18.172953 1.0062181 6.362189 -7.796846 -7.276967 1.4690742 -0.41440192 27.359276 0.19695549 -18.030533 -3.3220663 -3.9269767 -8.164939 6.6238313 -6.159263 9.85621 10.242169 5.333852 -9.964944 -9.9296055 16.498545 13.061357 1.0852393 -3.448294 7.677621 5.5824842 -4.54226 13.954943 -20.360462 -16.986639 -7.1964197 1.8309555 -13.970674 -0.6885349 -8.355106 11.086022 -4.0081835 6.7167473 -8.472813 19.115238 -6.3850965 -10.099257 -8.309378 0.48288307 6.7994037 9.461033 29.14511 -7.4469733 -9.645815 19.78123 -6.893192 -11.449835 -0.9329013 -5.5985937 -0.558275 25.167654 4.489153 1.1719311 -4.2552824 20.692472 14.990218 19.321354 0.9535298 21.116817 -2.6463559 8.971498 -17.739584 8.4544115 -1.6538402 12.578153 10.253993	1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine is an N-acyl-beta-D-galactosylsphingosine having a sulfo group at the 3-position on the galactose ring and (15Z)-tetracos-15-enoyl as the N-acyl group. It has a role as an epitope. It is a galactosylceramide sulfate and a N-acyl-beta-D-galactosylsphingosine. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine(1-).
9835868	1.7659872 4.213526 2.628323 -6.879679 1.7288556 -2.805228 -2.7469523 4.7084675 -5.5093765 5.0461464 5.5349846 -5.9979506 2.212295 -2.8503704 -0.4078751 -4.6026826 0.8025418 4.035751 -8.072571 0.5406843 -4.3863287 -4.134689 -0.81496674 -11.476342 -2.279949 6.7785654 2.4681404 7.681023 -5.1561265 -6.2517486 0.23975824 -4.8129196 -1.1108541 5.6331024 6.9896045 5.5770655 -3.1067247 11.606913 -1.6978296 6.6275635 -1.7358767 -7.8400216 -0.35488057 -1.5921474 -8.516909 1.5702457 -1.3033786 2.7717497 -1.2549933 5.696566 5.328836 3.5084467 5.6411686 4.6281004 3.1283057 -6.0065827 1.6307267 -0.3444311 1.0542921 -3.7792659 -0.9481604 -7.294457 1.7195585 9.367141 4.348603 0.117226616 0.37833974 -1.3667678 2.6112003 -2.8861377 0.5876181 -1.0431775 -4.4563646 4.088959 -1.7800696 0.29157227 -1.1687422 5.2169037 1.996555 0.6896559 -5.654905 -1.9676511 -0.19052364 6.2700887 2.17112 -0.07049799 1.2441963 1.957836 10.091423 -5.5732155 1.7510645 5.257546 5.548307 -0.074515514 0.3103064 -1.3556192 1.1330509 0.06849265 3.4791877 5.424991 3.6507995 4.065813 -4.6646285 -0.28018087 -6.1411667 4.4268394 0.9806284 1.1423396 3.4461932 7.777004 -5.4579115 3.3848429 -7.7994685 -2.2450624 0.8676178 -0.79096586 -2.4869566 4.195349 3.4868116 8.848963 9.977394 2.2848868 -3.4354002 -0.097879305 3.8661604 -12.750497 6.5221105 8.878531 -0.6145986 7.3954525 9.880053 -5.9717855 -3.7754688 4.0035267 6.12295 -2.6025202 2.6535337 1.4142752 12.49623 1.6306801 -5.0205703 1.0760543 1.2908982 5.038436 8.387924 -13.094401 -4.337307 8.993673 -8.101583 1.3947595 2.1259494 -0.96758324 -5.7349286 3.2686996 -4.1531315 2.2238877 5.2367444 8.173998 13.022346 -2.205157 -10.093459 1.9547081 -4.766915 -6.1497273 7.512999 -0.014443316 4.51165 8.156567 -5.1918616 5.7156067 2.604913 6.7551365 -0.6737408 1.5129627 -1.8190451 -0.45648846 11.0048685 4.9220757 -10.182234 -10.028505 1.5777248 0.8386184 -4.068824 2.0035977 6.420294 4.0082207 -1.5122476 0.12486532 3.3649812 6.4706287 2.1453688 10.914147 -2.0683942 -0.12034732 -0.31285697 2.4414053 2.3970842 5.3946285 4.422347 1.4182116 -4.5992064 -1.1735404 3.5508752 3.9727168 0.41850978 -6.085336 0.693435 -0.018275902 0.7558894 0.93156666 -3.332193 0.76355505 4.6016874 -8.288581 1.6712308 -1.573025 -5.6421323 -2.3802464 6.4970255 -3.0858822 -2.4510996 7.1254873 -5.0915074 4.811558 -14.191338 2.3667724 -4.3758016 1.3750178 -4.3855214 4.4212866 0.23291266 1.0403347 -4.674874 -4.5038004 0.9287936 0.8045993 8.853346 -0.391599 -3.4945607 -0.3082336 -0.51408243 -1.7741884 2.5098588 -2.0074468 2.622559 2.882734 1.8853853 -2.1855824 -3.8274806 7.7058635 7.239968 -0.654531 -0.3389299 1.7699943 1.1841617 -3.8570032 7.17006 -5.679413 -5.8739824 -4.7220235 1.7372601 -6.112328 -2.4406753 -3.036161 4.4181437 0.52005243 3.0983665 -3.342734 7.730234 -3.0458586 -4.380782 -2.4945023 2.0034287 2.4864113 1.4196141 8.4347315 -2.966236 -2.4558089 5.569077 -3.6391063 -5.477718 1.2088089 -2.323658 -1.6956674 8.191156 3.354119 1.1272058 -1.2663052 6.390088 5.1143794 7.3353705 1.4233962 4.750286 0.30746403 3.1709535 -5.848486 4.929992 1.0386869 3.5331998 4.093099	Palmitoleoyl ethanolamide is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of palmitoleic acid. It has a role as an anti-inflammatory agent. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid, a N-(monounsaturated fatty acyl)ethanolamine and a N-acylethanolamine 16:1. It derives from a palmitoleic acid.
79014	-0.58562887 3.1415367 0.06654778 -1.2411814 -1.4807533 -2.8261242 -1.127324 0.57731146 -1.5495741 1.3624415 2.2466302 -2.170967 -0.62758213 1.4321738 -0.08708696 -0.32876557 1.1806759 -0.14336349 -4.5620875 1.6949246 -1.8674533 -1.7226998 -1.0975964 -1.3259461 -1.8140836 0.3434189 1.2177116 2.0559244 -0.856309 -1.3298899 0.1774599 -1.4730428 -0.9756923 1.3755829 3.2429776 2.6077542 -0.15226674 1.4393171 -0.72387135 0.85335505 -0.16034259 -1.1143062 -0.43517643 -0.03900753 -1.7098765 0.7962986 0.70310056 0.8011863 -1.0594846 2.4535205 1.894149 0.8396521 1.4779886 0.32211706 0.65332454 0.28010535 -0.23738049 0.95642525 -0.6886274 -1.004565 0.38493842 -1.8486521 1.6224806 1.9365284 -1.2010065 0.66480726 1.697102 0.628866 0.24248895 -1.1396377 0.7920879 1.4861448 -0.85299647 0.112143576 -0.84035814 0.13268645 -1.50444 1.666286 0.5991915 1.5533164 -2.1123421 -1.1248497 0.37070918 1.1346302 0.6560559 -1.5077894 0.6671401 0.5340855 2.7479644 -0.43408978 0.02685681 -0.6118311 0.10652515 0.16485433 0.094968244 1.3543181 -0.19352257 0.28388885 -1.0193149 -0.06806809 1.3364477 -0.14967647 -1.9921442 -1.7894981 -0.08524665 -0.21617924 -1.6702071 2.0854726 0.8058791 -0.07509494 -2.1699204 -1.2700622 -1.3575759 -0.77473015 0.9420588 -0.7701168 -1.6051304 1.6497777 0.9403039 1.7596207 1.3169429 1.1850035 -1.7903163 -0.33480257 0.6062064 -2.0849507 2.1106327 2.6192138 -1.6908326 0.2886449 1.5829563 0.71598583 -1.246659 0.6601478 2.188141 -1.0685694 0.13693847 -0.49436516 3.467519 0.59059507 -0.8020669 0.042744428 0.59000623 2.2494097 3.029016 -2.5677044 -0.64489675 2.0401912 -1.1795355 -0.0189417 0.8248862 -0.22298035 -2.8760915 0.5701911 0.54878324 0.3680654 1.5127388 1.5520126 2.4876168 -0.6929053 -1.9458357 1.2491816 0.064790964 -1.082923 1.5100179 -0.13125779 2.6183422 0.29134038 -0.43966156 0.67770135 -0.2811835 2.4762664 0.64002115 -1.0460366 -1.0877591 0.5127062 2.9702635 1.9419318 -1.313103 -2.2781386 -0.41975203 -0.48961645 -2.5341244 0.48598975 1.1523969 0.13583474 0.14625801 -0.64914966 1.811725 0.7774553 1.5380119 2.197237 0.6488508 -0.3677554 0.22300667 1.4654342 1.319324 0.5281336 0.57574105 -0.029382855 0.06767452 -0.11299771 0.9841456 0.995245 1.517657 0.20706204 -0.4336256 -0.29194695 1.5101076 0.58844423 0.89023 0.49555826 0.4059906 -0.8244863 -0.48723617 -0.30815575 0.17637761 -0.41922203 1.1926668 -1.461514 -0.7671186 0.7784078 -0.09541679 1.9362415 -1.6087378 0.11356452 -1.5117311 0.9419584 -1.1753557 1.5368398 0.14318663 0.37149605 0.07573406 0.077830076 1.16585 -1.2902457 0.61977315 -0.3791808 -2.0519905 -1.6561447 -0.8554678 -0.7816254 0.8593892 -1.2646111 2.2930305 0.91208375 -1.8460867 -0.14746162 -0.9197199 1.6742306 1.5835023 0.7833977 0.37379897 1.2968681 0.6764562 -2.0833733 1.3993857 -1.2977066 -0.5576154 0.9506947 0.31612512 -1.4251795 -0.010224894 -0.69675636 0.019670509 0.60927045 2.2026668 0.1727664 1.9143763 -0.6699237 0.18830568 -0.040220052 -1.571207 -0.56418025 2.0564513 2.7229404 0.2527684 -0.46200424 1.2497406 -0.09664199 -1.7857444 0.590943 -0.598958 1.0747108 2.6221044 -0.6522234 -0.63904625 0.3215463 2.2058456 1.3234155 1.0466511 -0.7668174 2.5078056 -1.5341628 -0.35196066 -1.1913409 -1.2000165 -0.28044245 1.5014307 0.24707976	D-glyceraldehyde is the D-enantiomer of glyceraldehyde. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an enantiomer of a L-glyceraldehyde.
23393	-1.0030042 3.104429 -0.8738028 -1.3159069 1.3427749 -2.0288906 -4.394419 0.85598934 -2.274894 1.3872863 2.3800757 -1.5862155 0.16469902 1.6248728 1.4639823 -0.4302835 -0.11633981 0.5203188 -3.9203715 1.9202803 -2.5498538 -0.42792612 -1.2740066 -1.8439155 -0.82071984 -0.04350525 -1.5508169 2.1536546 0.43517727 -2.1487286 -0.5710826 -0.62511307 1.2885214 0.97978735 0.084564015 1.8393244 1.8664188 1.2987884 0.6118821 -0.30351478 -1.8709282 -0.052895576 1.0553517 -0.9828197 -1.8370385 -1.4964459 2.7694862 -2.157252 -0.94010127 0.5749248 2.475224 0.09824568 2.1935403 1.1251162 -0.20570332 -0.13618045 -0.95402795 -1.8490789 -3.0522654 -0.09646274 -0.22573733 -0.3210176 1.1736405 1.3328255 -0.54643923 1.0167515 -0.7394787 -0.11457148 -0.85753536 1.5177498 -0.8151727 2.2441077 -1.2125336 -0.40900743 -0.9011279 0.7115059 -0.6217395 1.8838934 1.6992964 2.575026 1.3594323 -0.40303648 1.7124559 0.2567131 -1.7266773 -0.6610359 1.9103099 -0.69228566 3.0215378 -0.20408352 -0.7911266 -2.390011 0.09128225 0.12320563 -0.64018506 0.8948175 -1.6333114 0.69898075 -2.2142007 -0.53346556 -0.86680424 -0.70677227 -1.984957 -1.766095 1.2907045 0.24677671 0.6716367 -1.3640456 0.18330128 1.5629438 -0.42978403 -2.9808583 -2.0668423 -1.7116947 1.7232306 -1.3806291 1.847445 1.5711251 0.053653404 1.4283737 0.92208666 -1.537876 -2.75418 -0.21296638 3.197045 -2.4258275 2.5925303 1.4628932 1.4277374 0.42198431 2.7692966 -0.23164743 -3.0019114 2.1902373 2.6150258 1.5770545 -0.49504912 -2.5408583 1.0275058 1.2897631 0.099988446 0.52224547 0.20730516 1.3232418 2.7993307 -3.679749 -0.51129663 0.9956223 -3.3115149 0.54930806 3.5033813 -1.8094704 -3.9563413 0.20770435 -0.2519554 -0.78382456 1.82254 -0.44305956 0.44680217 -2.7471583 -0.15963866 -0.6229917 -2.7763615 -1.0222595 1.2872977 -1.6522915 4.926608 1.1932963 -0.93661785 -0.76225275 -0.7625653 -2.1575754 3.0835433 -0.74409395 1.9435061 -2.7777073 1.1211363 -1.3500918 -2.4162586 -0.79363173 3.2962995 0.4049068 -1.1244909 -0.8849848 2.6425738 0.66006887 -2.8872476 1.7847214 -1.550787 -0.30465388 4.3090234 -0.4509507 -1.2044885 -1.4429115 -2.124421 -1.3436881 0.69439125 -0.60947865 -0.39787003 -0.74284047 1.0885338 -4.0724883 1.0651991 1.5724784 0.38028812 0.7910201 0.38947466 -0.51239 2.6511161 1.5665822 -0.7195712 3.5422633 2.3126433 1.2442815 2.3187168 0.8119278 -1.7411549 0.7409913 -0.8940913 -0.87791437 1.4966382 -4.8979907 -2.3860826 -1.1008221 -2.6801617 0.42182577 2.8322985 -2.1841633 1.1319747 -1.8777469 -0.056152523 2.9566538 1.1057454 -0.83150995 -0.09113149 1.0657156 -0.44965118 0.020848766 0.51989144 0.83839643 -0.12114096 -2.075441 -1.6833454 0.91781634 -0.26580468 -1.586844 2.0571713 0.055668116 -2.49919 0.2439234 1.1093892 1.969148 1.971288 -1.3335867 -1.7975107 -0.48371983 1.6013836 -1.6851737 -0.31297365 -2.1715899 -0.49955288 -0.35776675 -1.7100356 1.8427062 -1.9156675 -1.2338153 -1.5270779 0.3081194 0.43853235 1.8971622 0.20316122 -0.34511065 1.7542617 2.5168734 5.166964 -2.6424263 1.504525 1.4505105 -1.1204702 -0.2921746 -2.0193102 -3.1567414 -1.4306265 2.4971957 1.4069992 -0.502048 2.0905166 -1.1021558 0.5113812 -1.434842 1.448591 1.7371949 1.0542623 -1.7690959 1.490803 -0.6764495 0.6989958 1.816318 -0.0036293268 1.1777439	2-(chloromethyl)pyridine is an organochlorine compound that is pyridine substituted at position 2 by a chloromethyl group. It is a member of pyridines and an organochlorine compound. It is a conjugate base of a 2-(chloromethyl)pyridinium.
5280880	1.8680948 8.143782 -2.089667 -3.4989974 -1.2212287 -6.484013 -6.057255 2.7997506 -6.148001 7.1986294 5.9691486 -6.9474554 1.3546704 4.4541473 2.3323443 -2.8208778 4.2058716 3.243745 -11.72003 3.42199 -4.305098 -6.7222424 -1.6879282 -7.880782 -3.7700512 5.9842534 2.3095956 10.561762 -3.0607634 -6.9790564 -0.9467654 -4.9400806 -1.2374175 6.940703 9.947549 5.901395 -1.5196544 8.042928 -2.5929053 3.6917875 -0.5593089 -4.2154098 2.3990147 -2.0272198 -8.012418 -0.051466815 -0.27699417 1.2892845 -1.2826993 5.5345244 7.149848 2.5687115 7.1972485 4.451603 2.3992312 -3.0403159 -0.2149928 -0.94622034 0.36107665 -4.1081405 1.5904417 -8.34013 -0.35884193 9.146769 1.5194854 -0.46279666 2.3921366 1.6648443 3.1208537 -6.150273 2.5228574 1.6874086 -5.7291403 1.5194579 -0.16787541 0.04493536 -3.4230235 7.3436427 2.5898278 2.354946 -3.965502 -1.7122264 3.00785 6.911963 2.0069566 -2.9560516 0.46647388 -0.30903772 9.088974 -6.6868067 2.1245375 2.9502635 6.15138 -1.6512017 -1.2898433 1.6463852 -1.4930974 0.13409753 -0.20610926 0.20422664 2.1290836 -0.6287946 -6.4799323 -2.7807853 -1.1566474 4.1039066 -1.6194887 0.28943074 1.4807543 6.5870037 -6.093161 -0.97885174 -8.73408 -3.1144705 0.99679005 -0.42987433 -2.9328103 4.87625 4.9788303 7.290264 9.045387 1.4170437 -2.3631134 -0.34949908 6.6869745 -13.5339 8.885592 9.566635 -4.9254594 6.5388575 9.860905 -2.8773296 -4.538086 1.7426658 7.861683 -1.6158838 3.1088395 2.1553674 9.80404 3.4092512 -1.7743237 -0.04715973 0.9051056 6.2548914 8.529354 -10.238139 -3.407714 6.1281037 -6.5561686 0.03925613 1.2423041 -3.3302367 -10.965288 2.5087433 -2.9033203 0.16842045 4.198298 6.98173 10.644154 -3.6337526 -9.5408745 4.728398 -2.298507 -5.6171446 5.87334 -1.0679251 6.272167 7.1836867 -5.811668 3.339524 0.11347381 8.059151 0.70206463 1.5467372 -0.6553925 -0.320992 9.038296 4.1087513 -5.7517395 -4.2880507 1.7811285 1.8877203 -7.7613587 -0.21264544 6.7223225 1.7747396 -5.3013444 -0.27246988 4.332033 6.0756516 3.586842 8.750579 0.28167176 -1.6054376 0.73221684 3.9312196 6.234914 4.1951466 4.1449103 1.9480364 -1.6023479 -2.2158368 1.7440069 2.5229661 2.4011395 -2.865887 1.3798677 -4.698053 2.754467 -0.7911447 -0.7343774 3.3624957 5.4915113 -8.267176 3.5553837 -2.0410945 -2.7814584 -4.147139 3.9506035 -5.1101365 -1.418737 3.0236487 -4.4902945 4.605682 -12.619538 0.8664166 -5.6125913 0.7906535 -4.174072 3.5206037 3.804701 2.2247958 -0.24465677 -4.5244865 1.1349883 -1.0517894 8.466272 -2.3488398 -6.039152 -6.2046165 -3.2098398 -2.3872967 -0.34313613 -2.0629208 1.8075303 0.93664366 -1.2833807 -1.4326363 -5.4182925 3.9109952 8.148773 1.7089987 -2.6484473 3.857732 3.1169724 -3.130484 9.514676 -3.3796856 -6.7854753 -3.5764534 1.9618858 -4.7518377 -4.319581 -2.6183085 0.4073308 1.7882943 5.6860633 -4.915139 5.7555766 -1.8974972 -3.1627176 -1.6275727 -0.6262763 1.4096805 2.2060065 7.801687 -0.8540481 -0.07126296 5.0227203 -4.7494407 -7.3167014 2.4976542 -0.6269262 2.262586 6.823329 2.683391 -1.6274987 -1.1931379 6.773186 5.42939 2.7954388 0.29236937 7.25045 -1.7891476 1.3118777 -4.9828243 5.058259 -0.45783082 1.850462 3.8022084	Prostaglandin A2 is a prostaglandins A. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin A2(1-).
16083184	-2.5070372 2.9321823 -3.4343462 -5.9512963 -2.874481 -9.3445 -5.155348 4.116319 -2.1779032 4.9175186 9.374794 -10.2851095 2.605107 14.425383 8.44209 -1.3214811 8.268627 -1.4382669 -16.315868 3.117133 -5.282257 -9.470508 -2.3839467 -9.648918 0.61943567 -2.356008 1.9061083 14.875494 -3.9740677 -2.5700257 -1.9911363 -1.5622598 3.9854708 2.5150511 3.7784607 5.665183 0.5975701 3.1222591 1.636864 -1.3428235 1.5889994 -0.20068964 -0.34905514 -9.286786 0.24362351 -2.0671172 8.19936 -3.7816877 2.4837186 10.876833 8.4835615 0.30796945 4.8256392 7.978079 0.88043845 2.3514984 -7.4419613 -4.858893 -3.2874985 -3.7383745 -2.3181546 -4.8933005 -0.63001907 5.2450686 -2.6973112 2.326728 3.3269947 0.97199774 1.0690132 5.6247215 5.8341928 -0.17699239 -4.8562284 1.3484519 -3.4178953 -4.6021676 -9.3446245 12.206382 10.034994 6.407049 -3.093759 -4.7981286 -0.29581985 1.3690411 2.8864834 -1.9515519 1.5500185 -3.6311083 12.235496 -3.5159407 -1.4709908 -6.434153 1.6285324 0.4403882 1.0408072 2.1018465 3.2620242 0.05709651 -5.851955 -0.46123987 3.0888476 -8.444759 -11.705453 -4.953576 4.7055383 2.2925544 -1.9656718 -2.2773666 4.6018825 -1.710389 -6.3045106 -2.8812606 -7.227619 -0.6419523 6.3138986 -7.1533585 0.5229373 -0.81818944 5.8000083 12.341135 5.5005293 1.7702373 -3.5457306 -2.0819204 8.625598 -10.175989 6.7509136 9.25027 -6.1104093 3.7825963 6.3178606 1.8929049 -13.475508 3.0339692 14.112201 4.668444 -4.1126566 -3.0401862 11.404083 9.659476 -6.3887897 -3.8574572 -3.0905893 10.734913 13.432723 -15.024934 -0.2833908 0.9291867 -11.658769 0.97800773 6.0165744 -4.0199623 -21.050253 6.326859 -1.5915787 1.638114 7.8353496 6.79992 3.2178273 -9.782973 -6.531954 3.566878 -0.6526418 -10.253265 8.260891 -3.599343 12.627036 7.551467 -3.4753127 -3.882264 -0.89088666 7.489319 6.358816 -1.1803408 -1.2531754 -2.4932106 10.228136 3.8712795 -6.0586743 0.26322564 6.7536964 -2.977205 -12.102574 -3.8822625 7.252577 -1.6784744 -9.904182 4.1148834 1.6438142 2.7350552 7.7154837 4.3187804 2.1329954 -1.7083107 -7.057586 0.11280161 6.784795 -1.808528 -1.3015822 -1.0490154 0.7797738 -10.390485 3.9319153 4.15032 -1.7369483 -1.9884615 0.74948275 -4.3692265 7.6447616 1.6543055 -3.2656825 8.129917 0.3790828 -2.5753372 4.720926 1.683543 -1.021476 4.159369 1.481803 -4.509675 0.6974778 -3.947917 -7.206996 0.72063184 -11.060238 1.0622493 6.401412 -1.7508311 0.5702166 -3.0034955 5.0022182 9.088848 2.6490264 -4.949705 -2.1799006 -0.35158402 -1.9462694 -1.2246794 -2.3160958 -6.398806 1.357914 -4.287288 -4.200247 -2.7375715 2.4240236 -0.55553025 2.1679573 -1.1544604 -4.291243 4.0626683 1.8794953 7.923653 3.06656 2.5844917 -4.2087665 -2.5871599 5.414281 -8.979763 1.6693242 -6.0775037 -0.84702957 -8.812686 -6.3730855 3.426128 -9.396235 3.8129482 2.3075602 2.607488 3.2279506 4.537424 2.219615 -3.5488307 -0.7151878 13.620145 10.438566 -2.3556979 4.0910397 7.2329674 3.8025367 -2.0402236 -15.535909 -3.8018725 -8.532662 6.900284 7.1834426 -7.574089 2.48381 -0.030259654 11.606064 4.198255 4.571558 2.0817747 9.675108 -2.1718378 0.21262698 -7.8644958 3.9218035 -1.102274 3.5859146 4.23143	8-lavandulylkaempferol is a tetrahydroxyflavone that is kaempferol substituted by a lavandulyl group at position 8. Isolated from Sophora flavescens, it exhibits antioxidant activity. It has a role as a metabolite, a radical scavenger and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a member of flavonols and a tetrahydroxyflavone. It derives from a kaempferol.
45480635	-3.893823 11.084337 3.982344 -0.8525307 -0.6999062 -29.899746 3.0482934 -2.5268807 18.928589 5.9086466 -1.5298947 -6.1993017 -16.160103 14.9824295 8.841438 -2.2299755 10.008629 -12.633078 -38.81124 16.291212 -8.86472 -24.133144 -15.2763605 -5.3937855 -15.237942 3.176678 1.3109515 10.634457 3.653273 -9.08495 4.088553 -2.4095001 2.7242303 13.001262 28.274223 -1.8692906 -7.54332 15.496835 1.7744261 -0.76719326 -16.758919 6.972889 -3.7518198 -0.62509733 -3.6265054 -2.449938 -2.2437503 8.926715 0.788371 32.099606 10.6159 -5.3948293 15.172727 -0.6449264 24.132008 2.2016978 -7.701378 14.329814 -6.5182467 -0.9195667 5.5569787 -10.551238 0.16779536 10.106472 -9.623157 0.11864956 6.647711 7.3975673 -0.33071914 -12.319306 0.05752629 6.4650364 -16.912949 8.160358 0.9529495 -10.510021 -27.385378 17.821367 -0.41724813 5.842832 -16.298996 -9.198614 -6.798315 5.5512486 7.861861 -3.9756212 12.310676 1.2679021 11.261225 -6.0586967 -3.6052046 -1.0166231 -1.4914831 3.7443779 -3.5084221 -7.1056175 12.406039 4.951392 3.3672097 -7.4913363 14.804916 -4.3886056 -19.379797 -0.06532276 15.900002 8.024845 -1.6221958 -0.57243633 0.77486795 6.616277 -11.359868 9.81741 6.170218 -3.0999534 22.004715 -14.498602 -4.820544 8.460957 15.996032 10.670161 13.097308 5.291197 -14.429677 -6.2335415 8.3439245 -31.31649 25.63467 11.019931 -20.344929 11.916946 -0.60225165 4.2971334 -19.358467 24.94269 32.548775 7.9195647 7.579409 -5.201554 20.885313 22.07068 -12.626543 -0.8729573 3.3730943 4.251521 30.632854 -9.135251 -11.821222 22.735819 -19.823008 2.488035 12.585288 6.6091104 -14.339472 6.108113 -0.9462719 7.7403316 27.2718 13.152178 28.385 -8.588959 -27.14791 4.187219 -10.613064 -0.25520965 7.1661897 -2.9548523 42.125355 13.151805 -17.6421 -1.2126782 13.913995 19.923338 9.273147 -0.23807667 -5.455966 1.0167512 15.120175 18.06263 -4.3867064 -2.566123 -17.15162 3.012481 -16.241032 -0.6614405 -0.1604669 -7.6201744 2.4521494 -10.400194 4.798906 -1.8377084 9.015914 9.183647 4.7674165 10.366784 4.169216 8.168303 3.3859813 0.8069382 3.2123082 3.8276255 2.1389165 -1.2575686 8.548053 21.45923 7.9491158 -0.053493466 -4.196452 2.3023329 0.23772216 12.144447 3.1774793 -5.224819 -12.284679 -7.3072014 -8.6514845 12.6749325 -0.4281856 1.2818627 5.331815 -8.606173 -3.7651598 -2.9932904 0.41995442 13.41891 -5.9285183 -14.792924 -14.699079 4.1790414 8.754961 5.9051476 1.9605384 4.8483458 5.3364625 2.4663458 -4.730611 1.9908394 16.448797 -1.6333312 -21.06092 -10.103222 -6.5254107 -1.3678132 -2.6768382 -1.8765709 12.793654 3.8727114 3.4169796 -10.299147 -3.2845764 -6.9297705 5.302005 4.7700768 -11.060517 10.788385 10.133987 13.480852 -0.52696127 -21.124638 -8.6224985 8.634089 -13.207929 -6.5879183 2.440457 -2.1939695 1.9992411 -4.0959654 9.161574 6.9890723 14.3382845 -1.5713135 1.637186 -2.3969564 1.0628023 1.5210469 21.56178 18.032103 -2.9169638 -9.764372 9.79405 9.301876 -1.2208414 -5.6835103 2.9189584 2.5123582 12.865205 -12.646519 -9.298639 -8.641738 18.362972 5.6642566 4.821073 -8.733854 25.762243 -3.5999687 4.4138117 -22.229616 -3.7289684 -7.5376067 10.069422 4.797146	Alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap2Ac is a linear tetrasaccharide derivative consisting of an alpha-D-glucosyl residue, two alpha-L-rhamnosyl residues and a 2-O-acetyl-alpha-L-rhamnose at the reducing end.
86289395	-6.649107 13.7857 7.6246557 -1.5806625 1.0954947 -40.204914 5.054818 -1.4705796 24.330166 9.222525 -0.8589281 -9.8336 -19.931372 13.2725315 10.751311 -5.4541764 11.331158 -18.444378 -48.430965 22.87867 -12.055353 -31.311316 -22.805265 -9.795498 -17.855844 4.4683 5.304055 12.715074 3.4308734 -12.52973 5.3585844 -4.089488 5.8428392 17.989174 34.527084 0.13642514 -10.844269 20.887972 4.76064 0.3434605 -22.047173 8.596901 -4.124968 1.8846905 -6.1411996 -0.50810426 -2.1964333 14.639995 -1.9229 43.151962 14.699845 -6.6017118 21.036465 3.0470545 31.736475 0.47531408 -8.286308 20.64294 -7.8434877 -4.4339466 9.23478 -14.6778345 2.4708667 11.1844425 -13.066187 0.23345688 9.6008 8.646889 -1.4394274 -15.45092 1.3780364 9.251205 -22.341732 8.802109 -0.2629923 -14.036674 -35.570225 22.491043 -1.0527208 5.2429094 -20.427998 -14.481801 -11.382967 6.415924 11.852049 -5.2221746 18.15851 4.934658 16.458574 -6.7443414 -3.1108599 -0.04908536 -1.0191399 7.7525005 -4.3279386 -9.726676 17.40267 6.1352587 0.7821944 -7.871675 20.217216 -2.3692517 -27.995861 -1.0726666 18.92291 8.467079 -3.3552914 2.3862004 3.097672 10.713764 -15.728004 12.889457 7.604897 -3.933552 29.624723 -19.891138 -8.217059 11.357221 20.785961 16.525948 18.689611 7.255621 -22.578138 -7.59912 14.076594 -39.853916 33.93995 16.327253 -25.661171 16.64059 -0.027645182 8.989419 -26.427551 34.81896 42.938427 9.047664 9.941488 -7.455598 32.409294 28.360626 -16.94545 -0.7976597 7.2326107 9.163486 44.42794 -15.637905 -15.755954 33.304653 -26.300104 4.107705 17.28705 8.739907 -19.759094 8.736036 0.26086706 10.690555 37.687122 20.246698 40.46884 -9.34596 -37.874195 2.20323 -18.123276 -1.0421821 11.974852 -5.3523593 56.5149 16.301888 -23.38791 -0.39631653 16.544828 23.488659 16.548552 -3.9298089 -6.895327 0.60500145 26.56093 26.544361 -6.64675 -4.660989 -22.008736 4.619781 -20.056297 0.6804388 1.7543048 -7.872583 5.3033953 -15.996407 7.5101357 -1.6644857 13.563231 10.883196 5.468863 13.766563 2.1494746 14.323459 3.8713956 1.9724783 4.665318 5.033553 1.8416054 -3.2829463 11.2149105 28.007782 10.496201 -1.7858926 -4.451981 1.6903435 -0.84597087 16.139896 4.0594 -5.6659846 -15.2623625 -8.152087 -10.633334 17.326294 -4.268469 0.4581769 9.437686 -11.936218 -4.549184 -1.31917 -1.6412673 19.549627 -8.657173 -19.427933 -19.665215 6.956956 8.992061 10.520372 -0.18269822 5.25099 5.16261 2.850993 -4.931424 3.0223064 21.339266 -2.0660212 -28.674774 -12.850875 -6.401208 -2.01429 -1.1562748 -5.5032015 16.971687 5.1337457 3.8378568 -14.360367 -5.635022 -4.916365 7.4638505 6.8433366 -13.285784 12.220232 12.916808 16.838434 0.49751687 -29.577702 -12.660638 8.252196 -14.698463 -12.9969015 4.709911 -3.0023603 4.031225 -7.938129 14.119365 11.951345 21.310509 -4.6029415 2.3987567 0.27201548 2.8590488 2.3234107 30.829811 27.804115 -3.827149 -13.643512 14.997556 13.679927 -0.14959288 -5.5427084 5.33764 1.4464393 20.011005 -18.410557 -12.104473 -8.047878 25.117264 7.0186586 10.653305 -12.755215 35.31621 -3.8528018 8.499885 -31.160019 -5.4051914 -7.8044095 16.955605 7.738466	Beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc(1->3)-beta-D-Gal-(1->4)-D-Glc is an amino pentasaccharide consisting of a di-N-acetylated lactosediamine to which is linked (1->3) an alpha-L-fucosyl residue and which is in turn linked (1->3) to the galectose residue of a second lactose moiety. Saccharide portion of the antigen lacdiNAc fucopentaose-BSA. It is an amino pentasaccharide and a glucosamine oligosaccharide.
25245528	2.7188494 14.518554 2.8776307 0.23784053 3.5030334 -23.53311 -1.0104431 6.4012976 12.089835 6.2698107 5.5260515 -9.89749 -8.83261 12.160443 3.5433881 -4.8983183 4.3902745 -3.9386563 -26.064507 11.91659 -9.794654 -14.154635 -13.274492 -4.922606 -11.753714 3.0626733 -1.2687736 8.341855 -1.1493329 -9.035136 0.03441979 -0.4819944 2.9968827 9.368539 18.313753 0.9364133 -0.4192432 8.909712 1.1246611 -2.9011276 -11.500019 5.3549175 -2.1603615 -2.6932063 -8.527181 1.1991606 3.479133 3.435119 -1.6697999 11.809395 13.431217 -3.3386776 9.246121 2.9410634 14.2739 -2.652586 -4.119312 1.1207622 -8.243214 -4.629786 5.457136 -7.3997526 3.4696584 5.9444556 -5.2643013 -0.051570386 4.103045 4.167987 1.8884208 -5.831073 2.4240499 5.8330145 -12.585005 5.4022145 -0.3246659 -2.3588383 -16.50062 11.896881 0.79843366 3.41814 -5.4593368 -10.614676 -3.1811423 1.5182866 0.51938814 -0.85121906 12.920359 5.9974713 8.977075 -6.1027856 -1.9545598 -3.3982286 2.010993 0.9260181 -5.448407 -2.0146642 11.694508 0.5669918 2.2639198 -2.234204 7.692809 2.7563815 -14.489366 -0.9273196 6.07062 0.6532804 3.468388 -0.57821417 4.009398 9.406349 -10.699346 0.09403476 -0.2635967 -2.6232338 18.295664 -4.7562485 -2.924683 0.12002214 12.827382 7.759915 13.716913 -0.9387853 -19.399496 -1.9024715 7.877004 -18.430307 19.711706 11.876564 -7.385214 13.271206 2.897134 4.4687405 -13.538656 13.955523 24.294363 3.6542628 10.546088 -0.75148547 15.539162 14.0509615 -2.6185913 -2.083006 3.0216913 5.9731207 24.81398 -7.1110168 -5.489385 21.001892 -14.884116 2.900763 14.078186 2.8554182 -17.275537 -0.6225023 -1.3137133 7.868454 18.077915 13.038965 16.996214 -7.6274424 -12.717631 0.5658511 -14.927373 -3.808233 6.2026877 -7.94369 29.71602 7.119586 -11.574445 -1.2699137 9.173268 8.914974 10.511635 -5.7086983 -1.3216901 -1.7413604 15.380671 7.7360497 4.3935537 2.250175 -8.01697 2.0230634 -8.74904 -3.5367305 4.1474905 -3.9960024 3.3848925 -7.180004 2.6620917 -4.4301424 10.483412 6.046944 2.7997346 3.4324281 -4.76514 7.508635 2.2904127 -2.425975 -3.4661179 0.117504776 -3.7262552 -6.415183 6.930555 13.993918 8.187134 3.3325353 -1.0093994 -2.7169912 6.344075 10.476636 2.3182337 0.041912816 -6.311533 2.6460543 -5.615767 7.8703966 -0.38114893 5.0585103 7.6072516 -5.9706373 -3.584823 -11.417435 -3.1896107 6.3496127 -6.495791 -11.465787 -7.996536 -3.021252 4.3672457 -1.368928 1.5460796 6.906441 2.2758586 2.1591058 -3.631208 -0.57809424 13.899101 -2.0989485 -8.133795 -6.1304693 0.56400084 -5.489075 -4.4760847 -3.1684196 9.444926 0.3507711 1.998212 -5.741769 -0.64529455 -2.1788726 6.005088 5.5913553 -0.5956689 4.009713 5.829568 12.180807 -1.1953057 -16.237236 -7.05137 0.72487926 -5.261426 -3.6259916 1.1045953 0.7684107 4.112935 -5.5664325 4.822441 3.4229777 5.7773647 -0.6763897 0.49411583 4.9880414 5.594068 -3.4329069 18.531414 13.308901 3.0336246 -11.164517 3.8020296 6.4784317 5.6131983 -8.796785 -4.0529165 -0.5379025 9.340013 -10.411296 -3.1283712 -8.655356 7.804575 0.38671488 4.320622 -4.3712873 16.811974 -4.848022 5.0158043 -12.449727 -5.0849233 0.1429532 5.185133 6.4008865	CDP-alpha-D-glucose(2-) is a CDP-D-glucose(2-) having alpha-configuration at the anomeric centre. Major microspecies at pH 7.3. It is a CDP-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a CDP-alpha-D-glucose.
9547947	-1.4203491 2.5309763 -1.0353662 0.328134 -1.2072152 -7.072827 -0.9934076 0.5036921 4.1165423 2.3430433 -1.4604706 -2.3496077 -2.048986 3.4410176 2.2710383 -0.22132915 2.240871 -2.5491397 -7.15046 4.6525383 -2.368361 -6.6072927 -3.0185094 -2.5187495 -2.070483 0.77936167 1.321379 1.958364 0.18494512 -2.5851164 0.7212453 -1.2579104 1.5481976 3.2756467 4.5072107 1.6053228 -0.34372407 2.8648233 0.3960943 1.6850634 -3.8834212 2.308909 1.0065216 -0.25617898 0.038822994 -0.84292424 0.4582509 0.20918891 -1.6802368 6.03717 4.086012 -0.69905114 3.8913732 0.84292173 4.3028007 0.8508776 -2.2741532 1.9883792 -0.44037467 -0.22982469 2.3035634 -3.8993897 -0.73389477 2.6458168 -2.9681153 0.7111651 1.8309523 3.5961158 -1.2246492 -1.6853073 1.9726694 1.0785477 -2.8854642 0.061293393 -0.108476 -3.1143057 -4.6745615 3.8288705 1.9677022 2.5449324 -1.6870873 -2.6141129 -0.11619146 1.1813447 1.9725157 -1.8321713 1.532064 0.5739579 3.330441 -1.0921031 0.15472515 -0.0679107 -0.3836321 1.6437107 -0.2797197 -1.0971242 2.5425115 0.6144914 -2.1015248 -1.4969429 1.9773751 -1.891747 -5.2559433 -0.27651745 3.9421077 0.351214 -0.6311876 0.7644783 -0.31976315 -0.7819911 -1.8020734 1.7135774 0.60292107 -1.0858964 4.267505 -3.2444386 -0.1749985 2.0965989 3.7676198 3.442351 3.4701002 -0.28767455 -3.7718391 -2.8645027 2.2033162 -4.627618 5.215535 3.1207826 -4.437812 2.3477342 1.836715 3.489222 -4.560543 4.0111713 7.9887347 2.1036088 1.2117305 -1.3933626 5.7896643 5.293501 -2.1715934 -0.20653039 0.5194663 1.1846433 7.296349 -3.6471722 -2.5506907 3.1426964 -3.7005196 0.699477 3.2755396 -0.82040286 -4.5382557 1.5341648 0.97716117 0.83992994 7.303272 1.7501274 4.596554 -1.7921591 -5.6554093 0.57075053 -1.7216724 -0.020869926 2.1235445 -1.7164764 8.720458 1.9520084 -4.836061 -1.2404625 2.585553 3.108358 3.9372158 0.254735 -0.42426854 0.90843344 3.907149 4.6103463 -0.5042913 0.7961723 -1.1958781 -0.27529097 -4.9019103 -0.72760135 0.8185614 -1.7398686 -0.94099814 -1.482499 1.3936058 0.20551878 2.474175 1.2876797 1.0373391 2.5866592 -0.66478956 1.6838218 2.0761483 0.27851084 0.95478696 0.51984173 -0.69365305 -1.9810786 1.1019434 4.480441 0.48757687 -0.034930103 1.3475637 -1.139712 2.0939841 3.1880898 1.0151186 0.9637013 -1.64206 -1.2427571 -0.40946287 1.8240366 -2.0604463 -0.5685036 2.2803183 -3.948906 -1.106658 -1.2015004 -2.4333482 4.1713724 -2.1802144 -3.7252157 -2.6840749 1.8453435 1.0163798 0.21228352 1.9485663 2.5100768 1.4238913 0.30764323 -0.84285563 -0.47732273 2.7484508 -0.00537402 -3.5433156 -2.3697066 -2.8021119 -2.1696007 -2.6095812 1.0818298 2.664238 -1.0548131 0.7338865 -0.94854367 -2.1292145 -2.4672377 2.317194 2.1524186 -2.7463772 2.7105458 1.7367221 1.961955 1.8359908 -5.13418 -0.60986185 1.715624 -2.9241035 -1.8333024 -0.20293877 -0.5983587 -2.2749627 -1.3526753 2.6938655 0.54075426 1.9469736 0.37576252 0.9949768 0.52842116 -0.26919115 2.5329726 3.8741472 2.9935503 0.35149908 -0.46998656 1.5573566 1.7271708 -2.029659 -0.039810687 1.8091326 1.0985028 3.8672583 -3.979122 -2.0685294 -0.9067921 3.140002 2.0513175 1.0523292 -2.9132528 6.2190614 -0.40671363 -0.24603634 -5.9921713 1.7031327 -2.817855 2.6947181 2.9846785	4-deoxy-beta-L-threo-hex-4-enopyranuronic acid is a hexuronic acid that is 3,4-dihydro-2H-pyran-6-carboxylic acid substituted by a hydroxy group at each of the positions 2, 3, and 4 (the 2S,3R,4S-diastereoisomer). It is a conjugate acid of a 4-deoxy-beta-L-threo-hex-4-enopyranuronate.
9543633	2.6694102 4.448129 0.6460684 -3.1712615 -0.62702477 -2.4329507 -5.6224737 1.7935648 -6.1692357 5.9225235 6.2962694 -5.1738234 4.2857265 -0.69026434 -0.6838902 -4.600972 3.4789827 5.2316976 -9.667047 1.2035217 0.16628312 -0.114169836 -0.11767718 -9.091944 -3.1100743 4.8219748 0.050555155 8.456921 -5.3942914 -7.0888543 -0.5724649 -3.6892068 -2.4682686 5.593125 8.3334055 4.536301 -2.2303436 9.917956 0.20677568 4.3918753 -0.111986384 -7.12589 -0.3999197 -1.7422564 -8.652908 1.1154411 -0.7676479 1.6741792 -2.1191626 2.3623135 6.3145566 4.134364 5.5500875 6.467206 0.6849561 -4.7089143 0.78376305 -0.5357199 1.1031132 -4.076952 -0.95341116 -8.804594 -0.4219295 11.332112 3.597074 0.8021053 1.0681316 -1.69108 3.239051 -4.011131 3.371735 -0.6437875 -4.1144614 2.3187304 -2.3944302 1.5952698 -1.6305765 5.6120257 3.295682 2.9387176 -2.5867677 -0.103598565 1.0305158 10.648714 0.1259511 -1.0268759 0.16667947 1.5252962 8.981002 -6.1509323 1.4043486 2.6817572 4.799558 -1.7429273 -0.95992696 -0.5587445 0.10135515 -1.2430644 2.7759495 4.948599 3.6943247 2.574354 -3.8761952 -0.28846586 -7.7655034 5.5267844 0.8798634 0.7531047 1.9454832 7.377319 -3.814566 2.6193502 -8.489128 -5.1131377 -0.9121721 2.2800188 -4.1726913 5.42362 4.0908313 7.757013 10.155138 0.099467814 0.43938583 -0.14447124 5.695141 -12.418695 7.0643015 9.070998 -1.4726363 7.27167 8.267919 -7.5592113 -2.7513618 1.3349352 5.8750644 -3.157627 2.743158 1.4318787 10.030174 2.028988 -3.5123084 1.12741 3.658205 3.168468 7.2616634 -11.275851 -5.764884 8.358072 -6.615023 0.14821452 0.22905721 -2.9020827 -6.4099193 2.4298954 -1.9359471 2.0811522 0.66221184 8.489317 10.963812 -0.29769272 -8.328045 3.700793 -2.0055513 -4.010762 6.294094 -0.11414711 3.4995146 8.085525 -2.5541744 4.7048016 1.0710526 6.3429775 0.072051995 0.8387726 -0.08884187 0.70161885 11.115331 1.8217341 -8.169543 -6.450378 0.6878859 1.690662 -3.0621932 0.14095512 6.47863 3.9064546 -4.2481484 -0.15955722 3.8659043 6.1046863 4.0110297 9.394579 -1.606632 -1.5320941 1.0373597 3.185661 3.7157502 5.158251 6.4303136 0.80436045 -2.261825 0.51798725 2.0753925 0.959263 1.9142178 -4.991477 0.3625154 -2.8399723 1.7947971 -1.6641277 -3.5890331 3.3440456 5.846745 -7.864829 4.4918375 -1.9426405 -2.4488049 -3.4207406 6.9520154 -2.5075555 -2.6599026 6.6351795 -4.5456967 3.6412525 -13.4691305 3.7024102 -5.5165563 -0.75192446 -4.327099 4.974228 2.409426 2.276348 -2.4930897 -4.2479978 1.2509308 1.2781732 8.904848 -1.0712154 -6.2586107 -3.1378222 -0.51591665 -2.5194185 1.9494627 -1.5899078 0.015132397 1.9813564 1.4099531 -1.447275 -4.4380846 7.552255 6.2939887 0.14427415 -0.40603828 1.9140955 3.0060706 -3.7816577 8.257855 -4.077322 -6.3186584 -5.77753 3.3479285 -4.119612 -3.0252037 -4.508837 3.1801813 0.37457365 4.9531913 -4.1829123 6.7076063 -3.2736957 -4.09166 -1.9771582 1.818795 5.375602 0.57481307 8.824477 -2.2627387 1.8980803 4.8230605 -4.788139 -6.1208644 1.273112 -2.9423037 -0.86019915 6.085124 5.725244 0.8917803 -3.524133 5.760398 5.4091663 6.0806623 2.6273565 5.86177 -0.82872415 3.8761916 -3.8401363 2.9744387 1.5755236 3.173325 3.5648463	(9Z,12Z)-octadeca-9,12-dien-6-ynoic acid is a straight-chain polyunsaturated fatty acid composed of eighteen carbons and containing two double bonds, both with Z-geochemistry, at positions 9 and 12 as well as a triple bond at position 6. It is a polyunsaturated fatty acid, an acetylenic fatty acid, an olefinic fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
123642	0.57577705 6.4403663 -1.0137961 -5.009731 -0.59550864 -6.451247 -8.411835 2.751977 -8.152351 5.733425 7.0305223 -5.8292885 0.5950868 6.9840646 2.8233922 -3.503882 6.5771885 0.9885437 -8.59774 6.574909 -5.9377337 -1.8420022 -3.3433418 -8.107109 -1.1761303 -1.0224172 -1.0607237 9.193571 -2.3985393 -8.76209 -1.6993037 -1.625388 -1.5934598 5.3395452 2.715678 3.7868009 2.2026083 7.6004114 -0.7380347 0.93742186 -5.6019936 2.1900582 7.1224365 -3.8076563 -4.68378 -2.616679 5.526147 -4.797423 -1.5286089 3.0442865 8.864172 -1.0783837 3.3845396 1.910168 -3.203586 0.5676048 -1.7844347 -4.961636 -6.7334485 -0.16315886 1.0654294 -2.1726544 -0.42838162 9.192035 -2.121749 3.7629154 -2.5237653 -1.9161053 0.9231331 2.4036624 -2.3901823 2.9980624 -5.6659446 1.795646 -1.1104144 -2.3874543 -2.2998784 9.786565 5.297027 9.076398 -1.5534995 -4.2885127 1.6188124 4.8561583 0.39066783 -5.139692 3.8301063 -2.774756 11.487473 -1.7630038 0.18524453 -3.025652 -1.7303843 2.713029 -1.6428565 4.502318 -3.3818552 -0.69798416 -5.1996884 -0.45112753 -2.1080132 -5.605873 -5.8395963 -3.3898396 1.8297609 3.6608758 0.7694871 -9.118009 -1.2980396 6.1993675 -3.5897925 -3.6747491 -8.137373 -3.055334 7.929491 -4.9969263 4.2761 3.9437861 0.59611535 6.431822 1.5181003 0.62132806 -5.5621715 -0.27079982 9.813826 -12.20688 8.117851 7.491814 3.5286336 4.233636 9.256995 -1.0128967 -13.297165 7.844385 8.117639 3.9470136 -1.7105632 -3.2096663 5.5108194 4.639783 -5.267128 1.6273216 0.08594048 3.1479137 10.849719 -7.8676596 -3.6513693 4.749345 -5.7371664 3.5956137 7.6222615 -6.162772 -10.953072 3.1184542 -1.7017465 -0.858906 3.4720588 1.6532278 6.6536193 -8.332782 -6.185847 -1.4021983 -7.95447 -3.8014064 1.6530325 -3.5060208 15.473515 6.8572187 -6.784853 -0.5268217 1.5990144 1.5227065 6.30717 2.5166812 3.4343457 -5.341238 6.175488 3.699409 -10.57493 -3.3495882 8.926274 1.9478942 -7.717644 1.0352855 5.6596174 0.98787266 -9.515111 6.51167 -2.7200267 1.6813327 10.072302 -0.12928504 1.0048811 -5.0662823 -3.173662 -3.0002112 5.993563 1.5626936 0.78181624 2.3947275 0.42516175 -7.8255863 1.3250827 4.7571793 2.345184 1.7147789 4.3398037 -0.6895456 4.79295 6.469267 -0.63798547 4.985295 2.8918111 -1.4446278 6.8136067 0.7917015 -4.6904926 -0.18453264 -0.31741312 -1.2254932 4.054118 -7.540925 -6.628821 -2.9956462 -10.590022 -0.27304253 4.3001413 -0.5030481 -0.42129332 -0.60513866 2.9198952 7.0841646 1.3383006 -3.2503433 -0.42946327 2.8190184 -1.7789693 -0.14516437 -1.3033098 -2.6768475 0.097949035 -4.276882 -5.4689436 0.2664243 -4.701016 -5.3608146 3.4887588 0.93893754 -8.560359 1.2807698 4.9236536 5.5257416 5.0020466 -1.490389 -3.0132687 1.5481083 4.594135 -5.0799007 0.18021312 -7.4370995 -2.772545 -1.9364655 -7.3462825 2.077355 -4.728296 -1.7580559 -3.1243498 -0.47119448 3.3226368 4.718567 -0.5956411 -3.1507099 2.2038436 8.719888 11.537387 -5.694063 -1.4094634 2.9591663 -1.9635999 -2.9592106 -11.873715 -7.268679 -6.5031447 5.8286767 3.928454 -1.6802677 6.1124835 -2.3436835 5.553736 -0.44968662 4.340635 0.30540082 10.430052 -3.2070234 1.8283808 -8.390031 2.0490108 -0.16203994 1.0225072 7.52444	Lofentanyl is the carboxamide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-3-methyl-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid. It has a role as a mu-opioid receptor agonist and an opioid analgesic. It is a member of piperidines, a methyl ester, a tertiary amino compound and a tertiary carboxamide.
251890	4.1700506 8.379741 -3.7120447 -1.1683831 -2.295398 -8.708832 -12.868779 -0.30441803 2.2387595 5.2656493 5.5086036 -7.0226808 -1.8418912 15.222466 2.127743 3.1767004 9.118127 1.7071537 -6.520243 7.684615 -4.088447 -2.013974 -9.629902 -4.996708 -5.9056535 -0.18314882 -0.6949613 13.664619 -3.3675885 -3.4950547 2.8127978 -2.435597 1.7251984 5.8136244 5.552497 -1.4686116 0.5685342 4.1615233 -5.550098 -3.0651248 -5.4883957 4.121831 9.339831 -0.037629783 0.7569813 -7.686504 5.7717695 -5.358045 -1.2707379 0.8030882 7.0031996 -7.491732 4.355574 -0.61005354 -1.6662862 1.6789525 -3.247213 1.4474005 -4.6733503 -1.4688572 3.5837176 -3.5282576 -7.666302 9.5184965 -0.5088374 -4.6486135 -0.30600062 2.7660708 -0.02326122 0.4459113 -2.3974743 1.3380009 1.1419557 0.64229345 3.500696 -4.9492903 -5.228098 11.83507 8.792942 7.948227 -0.45201886 -4.520718 1.3024642 6.627885 0.109497935 -6.7833047 3.3668826 -4.0514784 14.817278 -7.6272287 -0.51834273 -2.527872 -1.6579461 0.5575622 -5.288771 4.5343843 -2.2668567 -0.94158316 -5.9949446 -1.2790278 -0.66245824 -7.439553 -9.303204 0.5276525 7.3156714 4.714551 -1.1027712 -9.901522 -4.568435 8.087988 -2.3138137 -0.9806871 1.5637255 -1.3399827 12.692277 -5.784301 -1.1064845 0.9109389 6.812315 4.8363285 1.7893355 0.6469746 -5.764832 -0.13419236 10.35567 -11.732655 10.932121 6.0121207 -2.6569397 6.577071 2.43755 0.33922487 -11.000363 4.589578 12.367041 4.544791 4.907163 2.3764324 3.7187154 8.084654 -2.8356955 0.4450535 3.0667279 1.8644173 5.8169336 -2.0614386 -5.68595 7.816705 -4.1184435 2.586105 4.666065 -2.6951718 -7.69886 -0.2639771 1.1544099 0.30452925 5.579612 3.950253 4.9009533 -3.3861568 -8.810116 -0.87148803 -9.692467 -2.5206556 -4.211834 -5.0673895 13.912847 4.5110736 -7.9120436 -4.910256 -0.2700104 0.18080464 6.8579783 -0.6519034 0.884501 -2.1138594 0.40837884 7.700715 -3.9769773 7.2212634 0.84265226 4.1081905 -7.7304087 -4.6884527 4.63813 -3.9351645 -2.808244 2.6488268 -0.43352556 2.6463065 8.60046 -1.1484729 2.8749814 -1.8102118 -2.575164 3.4302046 4.194656 -2.6147652 2.4824207 4.316602 6.275518 -4.8594747 2.6241333 4.7223034 7.335699 4.9667397 3.246642 -4.8019185 3.1405632 5.8137217 2.2254968 -0.16505304 -2.2286086 -1.5422481 0.71766245 3.2569678 1.568406 -1.9599164 -3.2526622 -2.3763092 8.052351 -12.303447 -3.730581 -3.7035875 -4.425963 -7.0688543 1.3394744 -4.295533 1.2273909 -0.8118665 4.133207 3.5008945 6.98051 -0.6381356 1.1087859 3.4081752 -0.49716935 2.9579947 -1.3155725 -3.4951365 -2.9403667 -9.397302 -7.9919996 1.9534824 -3.4435372 -2.842473 4.033796 3.946902 -3.016291 -4.1370997 5.639444 7.4772553 3.6148474 -1.3772562 -2.360014 3.8370616 3.645256 -6.2765107 -1.1869733 -3.7964888 -3.6210356 -1.6457939 -6.349438 0.8266526 -9.207551 -5.091743 -2.2353039 -0.5548184 2.4037628 2.9349804 1.4388833 -3.5908186 -2.4602277 10.221143 12.070647 -3.9185429 1.6932552 0.7565817 -5.8363924 -4.3782306 -12.082991 -5.7897034 -6.8313785 4.8454733 2.9046595 -8.241577 -5.8200884 -0.9194376 5.894221 0.6637401 -0.05085972 -0.4599712 15.13184 -1.7420774 2.7421384 -9.250038 2.5333402 -3.9196026 1.0461754 7.1609282	Beta-colubrine is a monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 2 has been replaced by a methoxy group. It is a minor alkaloid from Strychnos nux-vomica. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound and an aromatic ether. It derives from a strychnine.
135398645	-0.799132 9.087099 -5.6931553 -3.37904 -0.8883459 -9.789576 -6.759831 6.6213055 -1.7977524 1.5589826 5.6138206 -11.184671 -0.44650626 8.127785 -1.4096875 -1.9119376 4.8464017 2.8826895 -12.532912 7.2246375 -8.879324 -3.4381328 -5.825471 -9.957166 -3.5695183 -0.8593602 1.2062376 7.608818 -4.0139465 -6.684026 -0.11774057 -2.7269902 5.6312523 10.630729 4.832766 6.4847593 1.9790797 3.4908895 0.11577062 1.8425727 -1.4965119 2.4158924 -0.4440291 -2.512741 -7.52463 -0.5418884 4.893963 -0.34577918 -0.9381705 3.3932252 7.7297173 -0.32826826 2.1680892 5.858694 -0.15897004 -3.027208 0.03874005 -4.1624045 -5.9858603 -2.1109068 1.4009576 -1.2542629 2.8175201 6.0678897 -5.8024445 2.1940305 1.7742456 6.239432 -0.04638043 1.8975012 2.496351 3.4857914 -6.570516 -1.9967651 -2.9735825 -2.633249 -5.8532877 7.3004937 9.657422 9.285153 -4.0324936 -10.212635 1.4195447 8.889343 0.17727143 -5.06961 2.3152475 3.459299 10.038196 -6.028581 -2.4952881 -3.3023283 -0.35586274 4.1436653 -4.1901116 5.529894 -0.7577676 -5.6999154 -6.452552 1.8163795 -0.82287127 -3.5420938 -10.855238 -3.841946 6.6980004 -1.174124 0.299814 -1.5867635 -3.3151562 8.424396 -4.632764 -4.4895473 -5.434726 -2.7304268 10.942834 -6.876298 4.0744953 4.1932507 5.5465164 9.4017105 2.7331498 -2.062268 -11.7001705 -3.6676164 8.94435 -5.6412797 14.607865 8.600425 -0.8097452 6.5178514 8.431312 0.7624748 -14.411042 7.4694223 13.998821 0.6519202 1.5368271 -1.6781335 10.890911 7.788399 0.065780416 -5.482017 3.5710435 10.206367 11.685344 -4.7049093 -5.8320756 10.67237 -8.062281 1.3834592 7.0724397 -1.2473174 -15.049744 0.24774277 -1.6630504 -2.419681 11.974467 3.4235365 5.1344504 -7.5070815 -7.3566165 -1.9417875 -12.856745 -4.7132845 3.0220013 -11.754754 16.657286 6.8709745 -6.1849113 -4.008743 -3.1591053 -2.3236141 9.5368595 -3.3002608 3.7978253 -3.0966349 8.023531 6.8878026 -4.381413 -0.108329214 7.0670314 -3.3038473 -4.9254103 0.4962679 10.035628 -1.9116533 -4.853116 3.2740026 3.2205446 1.6567588 14.934926 2.683776 0.47258776 -4.9175863 -8.4872265 2.3450494 3.640119 -0.7876456 0.39767182 -1.4633652 0.1395109 -8.590776 2.9731324 6.2448115 1.8101902 3.88322 5.922196 -3.6546922 7.666428 5.5451746 2.315341 7.528724 3.7203655 4.161708 10.000824 4.054612 -1.8012266 -0.46038032 -2.5250082 -1.8847966 3.662001 -11.891973 -9.759586 -2.030094 -13.137709 -2.223497 2.248387 -5.275751 -2.164896 -0.7556573 -2.823689 5.941463 -2.7164488 -2.1573167 -0.18267323 2.4581285 3.6011271 1.988479 2.3513908 -0.1073281 4.004508 -10.256417 -7.4950857 0.024578214 -1.3670098 -6.1792607 5.1802607 1.4494491 -5.8569593 3.1475823 11.938024 6.3086104 4.23068 4.2559743 -7.017077 2.715428 7.85158 -9.737845 1.2423743 -6.358012 -2.081214 -5.861939 -7.7483263 3.3302133 -8.846922 -0.28457925 0.08412945 1.2185776 5.3937764 2.0140488 0.8090621 0.90755415 2.107768 7.739881 12.155125 -4.934993 2.0897088 0.26756948 -5.0735674 -3.3023295 -10.176338 -5.1639194 -2.473358 4.6796613 5.365482 -5.3406496 -0.85803664 -0.60793865 4.953526 -3.6455872 5.512944 -4.0751905 12.22907 -6.3007207 -0.9942458 -8.921434 1.9040822 -0.9334033 3.0653665 4.7528477	(6R)-5,10-methylenetetrahydrofolic acid is the (6R)-stereoisomer of 5,10-methylenetetrahydrofolic acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a (6R)-5,10-methylenetetrahydrofolate(2-).
70680262	7.9967127 8.8244915 2.9790547 -2.5474231 -8.720579 -18.378157 -4.5134745 -3.6948657 14.484633 14.106586 8.686964 -7.8105187 -12.354812 21.012678 7.6953273 -1.1502538 26.716135 -8.673269 -32.959835 13.364718 -8.46423 -27.08382 -17.868675 -1.8734643 -20.717636 4.806083 0.8186257 24.512856 0.6848055 -9.7232065 6.668359 1.1334186 1.7441115 16.613733 29.661518 -2.7946022 -3.3344717 13.30037 -6.799399 -2.2372882 -18.540516 8.565404 16.002348 -4.184611 -4.447637 -4.3948216 2.2503595 3.8987982 -4.388121 22.093542 12.405937 -11.29877 15.42785 -0.922018 14.764491 16.921005 -7.129238 19.171473 -5.7693176 -2.7339556 15.861896 -17.666735 -2.4358425 25.916374 -8.4232435 -8.387979 8.340275 9.14126 4.4847107 -13.471887 -10.149093 5.7350473 -17.838148 4.641798 9.523277 -8.132769 -13.864432 23.673138 4.5653677 7.8707905 -11.862713 -5.9145637 -2.5736635 13.198862 5.5529757 -10.268702 12.862164 -4.841375 19.887518 -6.747446 5.814871 -4.186382 -6.0123553 3.6227741 -4.5711594 4.0512934 7.204168 8.660159 -4.2226415 -7.4000154 11.360097 -11.534441 -16.802536 2.0363967 18.859236 12.817678 -8.658003 -8.18333 -3.0367663 15.3439455 -15.628822 10.75778 9.309536 -4.8712497 23.892069 -15.007678 -5.8613396 1.8378425 16.772982 15.72214 8.612642 7.862495 -14.00137 -5.841048 15.384636 -32.51473 23.707582 10.349558 -15.640074 18.454237 -2.1834972 4.194667 -21.816341 17.032253 29.671751 7.5838103 10.8359785 2.3384316 21.751244 19.381145 -13.799562 -2.1520176 5.9084234 7.662774 18.14223 -13.059926 -16.610838 21.014635 -17.013464 -0.15203816 0.6803316 1.3687595 -14.248474 7.831658 5.7991977 4.495103 18.860949 14.631578 24.47003 -9.49692 -20.379816 2.6919358 -13.360395 -4.960943 -12.233491 1.3272294 37.73151 11.529496 -17.948761 -7.963412 10.486126 18.51651 5.739133 -1.6169438 -7.622264 -3.00669 7.917463 18.252054 -5.7825065 3.8001606 -15.238296 5.479655 -17.548494 1.4288254 5.74064 -2.504675 -0.8685609 -5.7734523 6.2081704 0.19311592 12.83534 8.006558 6.1597495 -0.8446137 10.833191 8.994232 10.225055 -2.8399482 5.3004923 7.646095 5.7355795 4.418875 10.036574 22.296244 8.604867 4.325562 5.2925744 -0.39257357 3.6683476 12.751591 5.192774 -4.976751 -16.385427 -13.56569 -2.1990776 10.472945 1.2897093 -1.8469985 4.941806 -0.3006 5.57567 -12.003159 -4.781935 7.404812 -3.1562033 -20.108688 -12.582498 5.7784686 7.8749948 11.292206 1.534025 2.1718562 8.714924 2.3586142 -1.0841526 3.7646956 13.745544 1.9174684 -15.468042 -17.834692 -8.119791 -1.1940498 -8.807345 2.3510542 1.2014178 0.43480557 -0.4009232 0.22336774 -7.988207 -10.693887 5.233672 5.5744143 -8.078781 8.426622 6.219197 18.173172 4.6574826 -16.914999 -3.8427005 5.885035 -18.111565 0.90343374 -3.136632 -0.6610922 -2.60882 -12.235815 7.247983 1.0299315 14.65475 -2.699154 1.8280883 -4.0302954 -4.621295 10.321771 23.946112 10.214351 -4.9885426 -1.6151183 -0.99765867 0.48308843 -12.42427 -8.224769 -1.7183988 3.3504329 6.137153 -15.952507 -23.438272 -6.4357843 22.244173 9.19225 9.699223 -9.177914 35.87222 2.0328844 -3.7161965 -30.059664 1.0821639 -6.1158223 9.330035 9.639593	Cimifoetiside A is a triterpene glycoside that consists of cimigenol attached to a beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranosyl moiety at position 3 via a beta-glycosidic linkage (the 23R,24S stereoisomer). It is isolated from the aerial parts of Cimicifuga foetida and exhibits significant immunosuppressive effect. It has a role as an immunosuppressive agent and a plant metabolite. It is a triterpenoid saponin, a disaccharide derivative, a diol, a bridged compound, an oxacycle, a tertiary alcohol and a secondary alcohol. It derives from a cimigenol. It derives from a hydride of a cycloartane.
5283584	5.621489 11.331576 3.5016687 -13.171045 4.3389816 -11.2853985 -4.695273 11.585741 -10.059933 6.891256 12.683926 -14.632182 2.13706 -4.4114895 -2.2943928 -7.2846856 -1.9458942 10.154792 -19.532188 1.0231043 -11.784608 -8.818032 -2.115265 -22.81722 -6.948765 14.464548 1.8768361 14.939436 -10.959339 -9.963147 2.3631926 -8.293321 -1.3382069 11.2738285 14.227374 11.512073 -7.9950423 24.764004 -4.9286904 11.731195 -4.803597 -15.952294 -2.2254636 -4.5414014 -19.27783 0.21441983 -3.5203638 5.515624 -1.9740087 11.134774 14.399833 7.3149776 11.415699 10.592684 10.547574 -13.401536 2.8025653 -1.1861109 -0.19699855 -8.052783 -2.4542298 -20.337826 5.05552 24.16431 10.58252 1.5343875 -0.8456167 -3.0300226 6.644548 -3.8246617 -0.5093579 -2.3381603 -10.559394 11.02064 -3.556216 2.3106744 -4.064626 10.709922 2.1616006 3.3130887 -12.453864 -3.6887155 1.2145544 13.04028 2.6839795 -1.4240825 7.7547607 5.326355 22.781528 -10.943767 4.254434 10.767685 10.703549 -3.0522943 0.67453575 -0.64182985 4.543169 -0.5458409 10.111545 13.982276 11.642727 10.022271 -10.367219 -1.9059316 -14.795209 7.623415 2.7184734 3.9292545 7.644495 17.397959 -10.769919 8.073193 -14.967189 -3.1662068 3.920243 -2.2563245 -5.092249 7.15468 11.641058 17.6665 22.099821 7.431625 -15.403496 0.29458115 9.07509 -26.870897 14.880378 21.147547 1.2592542 12.812967 21.076963 -10.75678 -8.392316 9.1707115 14.882943 -6.5052624 10.034417 3.9853373 25.38673 -0.45406365 -10.474881 2.090556 1.9249179 10.2986355 21.569715 -28.417576 -9.340641 21.774391 -16.842932 2.6365597 7.5840807 -0.52059793 -14.303847 5.659778 -10.357817 7.116178 11.423278 20.624847 27.68165 -2.7015185 -18.118473 4.7809286 -12.62886 -13.495349 14.738246 1.6698923 13.045423 15.801906 -9.488127 12.060258 7.559218 18.386196 -1.4506919 0.12368712 -5.734715 -1.813344 27.391542 10.311971 -20.870249 -23.671482 1.24973 2.957692 -9.610626 3.0106733 14.765524 9.158463 -2.1693606 -0.7416192 10.041959 15.800624 5.281899 23.727947 -4.2761946 -3.141807 -0.7112253 4.2315545 2.8805728 11.630261 7.866022 1.8427069 -12.551161 -2.697613 8.058825 6.6547093 4.5914593 -12.555229 1.0447375 0.4548086 2.1358826 2.2202938 -6.231092 -1.5951258 9.411645 -16.17761 0.2161625 -0.33230978 -12.459129 -1.928792 17.223156 -6.696368 -7.7408686 10.101616 -8.639333 9.124086 -31.70191 2.7646961 -10.629213 0.6189043 -12.395985 13.997057 -0.4401214 4.0186143 -10.68524 -7.273302 1.2064562 -1.0184863 20.067724 -0.10128707 -9.030313 0.6893505 -1.3936341 -5.8301883 6.5711975 -5.867785 8.844852 6.9231863 2.3602078 -6.22581 -6.466337 14.332679 11.224328 -1.1889967 -1.340461 4.8693275 2.8688822 -5.973725 11.016021 -14.174764 -13.009593 -7.2253265 3.509166 -10.347186 -2.0531852 -8.039055 11.318467 -1.0806731 3.7677796 -11.669665 14.339833 -7.5043693 -9.149038 -6.198209 2.6232092 1.2073442 3.1543493 21.973278 -7.9694753 -9.187948 13.382091 -6.8632064 -7.5068226 -2.0352836 -6.5483637 -2.565399 17.067047 6.1494207 2.9868588 -1.4269563 12.356255 9.896219 15.384333 2.554534 11.318535 -2.0595093 6.113282 -12.384822 7.4982476 1.082208 8.78856 9.447886	N-icosanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is the N-icosanoyl derivative of sphingosine. It derives from a sphingosine and an icosanoic acid. It is a conjugate acid of a N-eicosanoylsphingosine 1-phosphate(2-).
52921580	0.32063422 1.1277931 3.0789804 -4.360263 -1.5926116 -6.818802 -0.41659367 2.706384 -2.2747998 2.730689 5.4886007 -6.0648103 -0.04498125 -2.6185553 -2.9573855 -2.9840055 -5.4333615 0.6344428 -2.831725 0.8787184 -7.875708 -4.7045994 -5.849782 -5.651687 -0.99825907 4.244454 1.7321987 1.1099541 -0.7581325 -3.9837732 -1.1862621 -6.263584 0.015471205 3.0352452 3.6771934 1.1319191 -0.93365586 2.863517 1.8846086 6.6184864 -2.8516169 -6.3114424 -1.0802146 1.0018914 -3.9572046 2.9015934 0.5395403 1.2093027 -3.936563 3.000624 6.711233 -0.10649903 2.3691607 2.8286366 3.072898 -1.2772073 2.9665093 -0.9808152 -2.4658217 0.23733681 -0.16553602 -2.1077275 2.1130533 2.4252741 -2.727409 3.087619 1.529736 -0.7798967 1.2232246 -0.28168398 1.0358737 3.321577 -3.4345133 -1.7743258 -4.3653755 0.2843511 -2.6729574 -1.4443157 -1.4112524 4.1069336 -3.4535544 -3.4929874 -0.89475346 2.209752 1.8253154 -3.4313922 2.3258457 5.2159657 -1.0212458 4.1075854 -0.7425373 1.7976577 -1.4312807 0.26765096 -4.4865046 1.938574 0.7050635 -0.9524534 -2.7817566 -0.265472 2.5760705 1.6759728 -3.1830144 -2.5809653 -2.0880837 -2.19597 0.69133353 -0.9001431 -0.5295898 2.2995727 -1.4714968 -2.9384472 -2.5445147 1.2989528 3.5537252 -0.7836392 2.543508 -0.46707165 4.568335 1.9881004 4.6849756 -1.2857201 -4.6914177 -1.4628717 -0.35526216 -3.2188926 5.3718123 6.552091 0.45434582 -1.4711536 5.5993476 -0.002870705 -3.4792073 1.5882379 1.9679 0.25844038 1.4905154 -1.4492741 7.4375606 -2.46828 -0.9541594 -0.43514886 3.860602 6.5669174 5.6152134 -3.8373156 1.5173951 3.735278 -1.6767609 1.4707239 -0.48510948 2.5663621 -5.79309 -1.9035581 1.9221163 0.21294785 4.8730955 2.353389 2.2843304 1.0559082 -4.158376 2.588936 -0.4055555 -5.02882 1.315864 -7.0446434 4.1220765 1.3897831 -3.9352927 3.5922165 -0.75062746 3.0745854 0.18522432 -2.1790423 1.5068318 -2.247814 6.482305 2.113556 -1.8899266 -8.576552 5.560581 1.1733276 -2.586822 0.30035114 2.7343657 -0.9559088 -3.5867481 0.29194933 3.3013098 3.9663935 5.841997 8.287353 -0.8729312 -2.6120725 -6.1554213 1.9797021 -0.39924762 1.8494589 1.8939054 -0.75918436 -5.174505 0.3736286 1.7219518 2.5249074 -0.32766217 -1.1627238 2.788628 0.42185375 2.526513 3.2886963 -1.1638981 -0.32669747 -0.7173873 0.09716205 2.0503464 1.0301942 -4.308666 -0.61963564 2.6770403 0.48943305 0.80188894 3.0360572 -2.067461 1.1771013 -7.3477097 -1.0278664 -2.24186 -1.4457475 -4.912657 4.574225 -2.3030236 4.0923758 -3.8294735 -2.1328642 4.8247395 -0.94675493 3.9481866 -1.0360838 0.75304914 1.8714008 3.669001 0.3398825 -1.3031472 -2.1707373 1.7522374 -3.1158767 -2.308677 2.3469312 -4.8557425 2.9985793 4.2783637 2.658943 0.3309579 4.6463995 -1.5520809 0.5944661 3.457678 -7.4082804 3.0242047 -0.49365717 1.5383528 -2.5199854 1.8651036 -1.1516573 2.1727958 2.2828736 3.6566696 1.0818763 7.084589 -1.2318649 -2.4584587 1.7377573 3.228977 3.8268187 5.8573027 -0.9413293 2.5036426 0.1715378 -3.3698378 -2.9434543 -1.7463402 -1.3948894 -4.9252453 -1.4054222 5.539492 -0.16926657 -0.8542601 0.91971415 2.7669861 -0.3421845 9.226389 1.9360195 2.007285 -4.2867436 -1.0890412 -4.016381 -1.6491133 0.6685503 5.4752626 1.3294117	L-selenocystathionine zwitterion is an amino acid zwitterion arising from transfer of two protons from the carboxy to the amino groups of L-selenocystathionine; major species at pH 7.3. It is a tautomer of a L-selenocystathionine.
40468156	-2.0706954 5.605737 -1.8103 -4.2360835 -1.2991512 -7.6368904 -6.9642787 4.218039 -4.950203 3.3700006 6.4536033 -6.667751 -0.59847313 6.7435107 3.9662166 -3.8445106 2.8375864 -0.15155844 -10.038944 2.6327114 -5.2193966 -4.084296 0.08034528 -5.501956 0.41885355 -1.9705036 -0.8791923 7.812053 -1.6322397 -5.9039187 -2.683975 -3.3228285 2.4208598 1.2004018 0.39030513 5.4473443 1.5579793 3.0692062 -0.0643993 1.784352 -2.359289 1.4788116 1.5956811 -5.227725 -2.1289616 -1.0107896 7.3757277 -2.6618333 -0.61601514 3.7520173 7.5056953 0.77958804 2.9657636 3.820003 -2.6432474 -1.2523872 -3.1335282 -6.1605926 -4.60784 -0.19459169 -1.2178074 -1.0353533 -0.264327 1.1705818 -2.17524 4.345904 0.8765967 1.1502391 -1.0102103 3.0597851 1.2102708 2.5433545 -3.0656986 0.9702334 -3.1245606 -2.4536474 -4.311531 7.9864683 5.799395 7.498869 -0.032158077 -4.309539 1.1583104 0.8326606 -0.82389045 -2.8314724 1.9650332 -2.254489 7.906329 -0.53664404 -0.8670103 -6.4675956 -0.6315801 0.9617431 -0.26684046 2.4298658 -0.6099382 -0.2891102 -6.536153 -0.51609486 -2.1446507 -4.907098 -5.964869 -4.5684185 2.4396505 0.74545187 0.044501234 -2.9753025 2.5310652 -0.6983726 -3.3137023 -4.262625 -5.622672 -1.2988286 6.50313 -3.933744 2.9363878 1.2729894 1.666325 7.1726894 2.302907 -0.3258906 -5.1705704 -2.3282142 7.2314196 -7.248776 4.397598 6.994431 -0.61462176 0.2760202 6.947644 1.0189574 -8.804666 3.390485 7.300034 3.5202012 -3.775879 -6.8068995 2.419412 5.185105 -3.323106 -1.4466418 -2.1944308 6.702909 11.9542265 -7.0706654 -0.022364818 1.7822988 -5.961048 -0.33280754 8.758483 -5.6909294 -14.717749 2.9973652 -1.4677494 -0.99543417 4.189454 0.32107455 0.7256937 -8.1935835 -1.9775662 0.33767867 -2.4292908 -5.4572263 6.2067256 -3.1830568 10.378207 4.842399 -3.5456011 -3.2157145 -0.7374737 1.2200346 6.6011333 -0.6135866 2.047109 -3.294488 6.7230163 0.29825392 -6.396282 -1.9965296 7.6658473 -1.774731 -7.481738 -1.5080216 2.197096 1.4060034 -8.719816 5.2575006 -0.5305539 0.14311925 6.984334 0.5871376 -0.37548858 -2.1525311 -6.4308767 -3.0226922 5.403863 0.1626912 -2.029793 -0.6202067 -0.82820433 -9.831735 1.4589121 4.6565633 0.949882 0.08337733 1.9123957 -2.9281216 6.842727 2.8560164 -1.5783181 6.9552574 1.3408055 1.3093343 4.5022035 0.42115033 -2.2461677 3.9569504 -0.68480134 -2.7805104 1.816143 -5.977112 -6.062453 -3.1451085 -8.559508 1.7985078 8.089017 -2.276077 0.8449549 -3.00094 3.9074793 9.290959 2.8541005 -1.5337741 -2.0553904 -1.7463406 -2.7742178 0.090103775 0.33085144 -2.3022757 0.76663125 -5.4177275 -5.1638503 -0.836189 1.0653548 -2.5605159 3.1179333 0.90371144 -6.434828 2.0800006 2.2247777 6.22266 4.619959 -1.2307848 -5.0036936 -1.1161795 5.0880013 -3.5510337 1.3502253 -7.183711 0.101936415 -5.0252595 -3.5883515 4.028003 -5.465836 0.678543 -2.9887145 1.3064548 1.634858 4.320705 3.1896944 -3.1579535 1.8925247 10.352954 11.288165 -2.2705026 3.585029 4.796118 0.120209694 -2.1222072 -10.334651 -6.237411 -5.464908 7.3579497 4.411438 -2.56966 4.592063 -0.363703 6.276668 0.49594864 3.5954142 2.7522068 6.2637963 -4.3291674 2.8828902 -5.4176407 1.9101652 1.5167198 1.667442 4.4398565	(S)-warfarin(1-) is an organic anion that is the conjugate base of (S)-warfarin, obtained by deprotonation of the hydroxy group. It is a conjugate base of a (S)-warfarin. It is an enantiomer of a (R)-warfarin(1-).
10606580	-9.353798 35.448746 16.762869 -6.060442 -5.90979 -82.39476 5.8842072 -1.5496756 42.959427 18.049877 4.2452946 -21.2032 -36.2187 24.173544 17.842745 -7.46751 24.183416 -30.994968 -97.37616 49.27978 -25.055649 -66.35607 -47.397335 -23.330984 -35.683388 12.268959 15.277979 29.523586 4.983781 -28.43674 11.274075 -15.151674 8.41956 39.434174 68.8386 5.4060483 -20.598866 43.524036 4.2635984 1.3320687 -45.851547 19.486515 -0.7674737 2.2002673 -15.690698 0.37209132 -4.297743 30.107115 -11.7998905 81.57511 34.32209 -11.797977 39.44737 10.016308 56.46863 5.179032 -11.966206 44.843834 -14.730501 -10.687542 21.977114 -32.77201 6.347572 33.74738 -27.475155 -3.1510904 24.359514 15.369757 -0.46164602 -30.52352 3.119647 20.763838 -44.032528 15.559272 0.43763286 -22.328924 -64.99135 46.801437 -1.1054891 14.610806 -40.737553 -32.380325 -18.676752 14.544884 25.35501 -15.22442 35.262768 12.863264 37.088 -11.47371 -2.6814935 -3.4222682 -1.4183666 16.644714 -7.416371 -8.918899 34.17505 8.627267 -6.6362476 -17.000883 41.607197 -5.4095483 -57.18894 -8.681517 34.874825 14.03296 -10.35581 8.123644 5.3938227 24.457512 -29.238333 19.297943 10.763504 -8.668617 61.55561 -38.217636 -20.98792 23.986412 43.74641 32.94858 33.741135 15.909614 -48.49659 -14.692115 30.431376 -76.93046 63.256973 40.03155 -49.291336 33.187187 0.68834794 21.826742 -57.758034 65.316696 89.20755 12.926768 18.006018 -11.705567 71.58298 53.8631 -31.507702 -2.0477605 13.512516 22.017153 88.4212 -40.44834 -31.845703 66.76307 -46.816566 7.770576 28.57902 20.792633 -44.470932 16.033972 6.4470625 24.220766 75.56882 44.350147 79.15972 -19.580929 -74.37372 0.4532058 -35.843136 -3.4880202 20.107952 -12.092551 113.19443 28.7172 -46.0538 1.8845533 29.95637 44.91219 36.426735 -13.590356 -16.113522 4.7633295 63.674652 57.378006 -15.876941 -9.8843975 -41.335476 4.6152577 -44.860203 7.9698634 8.692917 -9.579661 9.788113 -28.902182 18.622776 -2.2697027 31.700638 25.011242 13.414865 20.978992 6.6666007 32.234207 16.123209 5.8897805 11.642686 7.8677435 1.6513032 -0.64418346 24.012415 53.461037 25.048414 -5.4985046 -4.2302804 -2.0442524 0.5648595 31.826866 14.974523 -10.16576 -29.818068 -15.1023655 -15.092121 32.675312 -11.925809 -2.8838475 24.740696 -21.971256 -6.6013002 0.21502393 -5.7898107 42.375145 -25.733149 -35.65647 -39.930363 19.32583 11.6493025 25.325047 3.0798311 12.015109 9.178481 3.4796672 -2.9274666 1.3473917 42.128643 -0.7013549 -60.695255 -32.88119 -9.57301 -4.8707395 -3.4476805 -10.126661 36.425003 5.4909716 0.68072987 -26.445953 -14.194109 -5.540229 20.471136 14.330435 -23.733547 25.302727 24.723583 30.459587 4.321984 -56.973465 -24.948524 14.643194 -28.361092 -28.566854 10.459986 -4.563161 8.309679 -16.654186 31.558079 20.77889 42.755093 -14.003655 5.4436226 5.703016 -1.216284 4.4090285 63.263836 59.2056 -8.5866585 -27.096218 26.029613 24.604345 -0.965031 -6.718961 9.008727 2.851637 40.81293 -34.841373 -26.180784 -12.52126 49.397495 11.806821 25.3433 -31.243107 76.33863 -10.667777 13.7387 -65.86439 -12.851619 -17.589386 36.445778 20.845211	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-2,5-anhydro-D-Man is a branched amino decasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, beta-D-glucosyl and 2,5-anydro-D-mannose residues linked sequentially (2->3), (1->4), (1->3), (1->4) and (1->6), to the N-acetyl-glucosaminyl residue of which is linked also (1->6) an alpha-sialyl-(2->3)-beta-D-galactosyl disaccharide unit, while to the 2,5-anhydro-D-mannose residue at the reducing end is also linked (1->4) a further alpha-sialyl(2->3)-beta-D-galactosyl disaccharide unit. Obtained by depolymerisation of the group B Streptococcus (GBS) type III capsular polysaccharide during which process the 2,5-anhydro-D-mannose residue is formed from a the original reducing-end N-acetyl-glucosaminyl residue (PMID:28439022). It has a role as an epitope.
9547215	7.3763375 7.0712466 -1.2827755 -3.472277 -3.1687837 -6.26932 -7.296178 0.54518366 0.9355503 9.1842375 9.32906 -7.3616867 -2.267063 11.516858 3.2500796 1.0487711 12.956788 -1.8533491 -11.39719 6.6337996 -6.4003944 -10.072812 -9.018545 -0.74374235 -8.504785 1.6386805 0.3838847 16.52927 -1.1761323 -7.3922143 1.4424168 2.749064 -0.78017044 5.9948435 10.893918 -0.08829415 -0.3283664 5.984452 -5.767664 0.16137904 -7.088818 3.6030545 13.573733 -2.0362928 0.328475 -3.125802 5.3427916 -3.564331 -3.5255277 5.11382 7.1711392 -4.523593 5.6064224 -1.7216127 0.98846436 8.148564 -2.289639 5.3238015 -2.9798613 0.048386835 7.0232053 -7.1073723 -4.0397115 11.794846 -4.1357136 -2.9336138 2.4350286 4.4264097 2.9229558 -2.608676 -6.7185965 1.3648458 -4.196472 0.8136022 4.560445 -5.9066873 -2.736657 12.442282 5.1950626 5.187084 -2.6839223 -3.574986 0.3226562 7.0604725 1.7992018 -7.8859496 5.1616817 -5.228879 13.54375 -5.6553683 4.839345 -4.2937455 -4.853755 2.6528378 -2.574239 5.685184 -1.7875539 1.5947183 -5.5367417 -2.4664211 -0.65021247 -11.247475 -9.770646 0.403076 10.045642 5.3851614 -7.693159 -9.790987 -4.755126 7.470742 -9.589267 2.9651806 6.3414683 -0.6809342 10.890258 -7.332388 -0.19951275 -2.2776127 5.1747575 8.787825 3.0909102 3.0779076 -6.1323824 -2.6855536 9.744776 -11.792532 9.338816 4.9251137 -4.7264104 8.042362 2.2219646 3.1843553 -10.71979 3.3607035 9.994465 3.8155777 6.0322647 1.275457 6.502179 8.796305 -5.5635085 0.07480244 1.1601493 5.3390417 2.719883 -4.4975414 -6.08595 6.4824047 -6.3053575 -0.17180419 -0.61054057 -1.2937871 -8.465848 2.4300187 4.120658 -1.6321242 6.7178087 3.5187273 5.3869076 -6.021438 -6.0359077 1.2152004 -7.773197 -4.321832 -10.208716 -2.687695 12.728685 2.7664359 -5.97596 -5.3574753 -1.3942477 2.8727026 3.2662659 -0.4383034 -2.672519 -3.0337138 0.40735817 7.743252 -2.8557951 5.196193 -2.8654416 4.569188 -10.239884 -0.5819203 5.5812597 0.1563558 -2.483668 -0.44315833 1.5507995 1.6459813 8.735219 4.150387 5.017416 -6.6559286 1.4868557 2.060238 8.811371 -0.76081246 0.9012474 4.0767336 4.1765056 -0.90248436 5.4014163 8.54678 6.5571966 6.265808 3.116623 -0.9937104 3.230895 7.4127655 0.6412349 -0.51886815 -5.940794 -6.8006983 3.6310172 2.987406 1.3810298 -2.938698 -2.7993994 0.66175354 6.4793944 -9.562329 -4.9139676 -2.2773347 1.3274606 -8.473008 -1.053567 -0.54218173 1.054647 4.819588 -0.3671281 0.22498304 6.484278 0.39426917 -1.1153203 3.339684 0.8182488 2.4034395 -0.54207367 -10.010452 -5.514322 -4.156187 -7.184546 2.8191729 -5.5085597 -2.0653262 -0.9193718 6.519081 -3.7301834 -4.9036655 3.398613 2.8943715 -1.0079046 2.4461753 -1.8002548 8.4495125 5.059525 -5.37908 1.2113454 -0.30293474 -7.2834272 1.1011026 -4.8379807 2.264408 -7.47927 -5.6344323 -0.36377674 -3.0451748 4.7378426 1.2374699 -0.28854904 -2.2444038 -4.9309664 8.15876 11.286323 -1.7754381 -1.6193484 -0.36870965 -2.7309885 -6.174018 -12.064222 -6.456533 -0.6169975 3.8016076 0.010713935 -9.9890785 -11.345723 -1.7720897 12.836424 4.8043027 1.591739 -2.4574852 15.234508 1.6090964 -3.1463735 -12.109907 1.8066707 -3.835054 2.1620595 7.774679	Bufalin is a 14beta-hydroxy steroid that is bufan-20,22-dienolide having hydroxy substituents at the 5beta- and 14beta-positions. It has been isolated from the skin of the toad Bufo bufo. It has a role as an antineoplastic agent, a cardiotonic drug, an anti-inflammatory agent and an animal metabolite. It is a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a bufanolide.
71464637	-0.8335433 3.8263068 -0.80652446 -7.5166564 -3.3371491 -8.624194 -0.032814115 1.7147571 -3.1697497 -0.7570159 4.160026 -8.242015 0.3234211 -1.4604094 -2.2431037 -3.137244 -2.5829208 -2.765199 -8.276837 4.1644545 -8.202259 -5.461721 -2.1580393 -5.5432196 -4.5411654 0.22081816 3.8236644 3.9479742 -3.0943542 -5.491671 2.6562364 -3.8356652 -1.1665852 6.7231517 4.6931577 5.1394877 -1.1602839 2.4341528 -1.4667963 7.5193954 -1.3378128 -0.110570595 -3.4250343 -2.0352929 -8.330669 -1.1037765 1.2733883 1.955678 -1.573636 6.153976 6.092388 2.4102986 -0.3918779 3.8890705 3.9389544 0.14348519 5.284664 2.2766228 -0.8637468 -3.8040943 -1.1531634 -6.0436487 7.454765 6.4988546 -5.968258 3.8968923 6.8901596 4.476516 -0.9798197 0.6652615 -0.21253788 6.874134 -7.977111 -2.0482337 -3.8427746 -0.53313255 -5.179021 0.09220672 1.6632189 8.027934 -7.029897 -1.6550483 -2.9812434 6.0136867 4.70669 -5.171535 -0.38345796 3.5701628 7.0636983 -0.26597175 -2.6961415 -1.2328414 -2.0273852 4.1533747 -0.9659382 4.6159987 0.62736964 1.5594469 -4.6938705 2.584782 3.000735 0.4701341 -2.7371702 -2.9886022 0.68135405 -4.181451 -4.9100795 1.1742543 -2.715421 3.7763195 -4.2177186 -6.69203 -6.4484696 1.2229795 0.96426046 -1.2954323 1.5769954 6.007571 1.9852842 5.4354215 1.494996 0.42224246 -4.059087 0.5725884 2.7355812 -6.4305696 9.766292 8.983911 -1.4710736 0.40357065 9.833928 0.87258124 -6.823221 5.2274585 5.491525 -2.6689065 -2.9427762 0.4160872 11.037432 -0.3586486 -2.133308 -2.9729085 -0.7165905 4.377188 7.3099055 -10.507943 -2.1579304 3.6868358 -4.594237 -1.4711347 0.15900238 -1.8693912 -6.551185 4.9609685 0.84893507 -1.7295104 4.0339375 3.443142 5.018157 -4.07741 -5.836948 0.27761078 -2.1959672 -6.0803943 1.0463004 -5.329473 10.003958 3.2015476 -3.1658447 -0.61852074 -3.4335313 6.8433237 1.7497042 1.6894512 -2.6516387 -3.822869 9.903853 9.425301 -9.738931 -12.00002 4.457614 -1.4302552 -4.4094377 3.776214 5.589723 3.0509489 -2.5587347 2.1986222 3.7545419 6.4036026 5.587876 5.947452 2.610113 -5.9427896 0.0547989 -0.8035197 3.8535404 2.9050663 1.6807959 -1.2261225 -2.6202805 -1.1078733 1.5484697 4.799526 -1.1827364 -1.1015005 5.6250687 2.0362527 4.610038 2.8020897 3.5367606 -1.8750788 -0.8900651 0.52525043 0.8427644 4.5342774 -5.033895 0.45568216 3.329503 0.95280606 -0.6777829 1.6482801 -3.4464517 2.7148967 -8.438795 0.6546951 -3.341376 3.3475256 -6.7460184 5.7562127 1.3302236 4.32753 -6.906597 -3.123283 5.104324 1.1044214 2.8844867 -0.42359176 -2.0438507 -0.5768603 0.5605601 3.0098567 1.3058549 -1.09794 3.19434 -2.451801 -2.446224 -1.5032041 -4.9270935 0.7825995 6.437658 2.6317842 -1.0077254 3.796194 -3.09648 -0.13112058 5.1219807 -1.0419583 2.64985 2.2779467 1.3143706 -4.3088655 -2.2957244 1.2829498 1.8156514 2.5987015 3.850324 3.5715764 5.567909 -3.4876902 -0.030503936 -2.3345044 -0.036999255 2.6183503 6.831063 -1.7271599 0.45919 1.8168603 -2.3217509 -1.6184652 -5.571975 1.9249302 -0.14004776 4.9447722 7.051555 -0.1631018 -0.80698526 2.3751874 3.4793196 -1.4438686 9.507623 -1.5616208 5.624499 -6.862852 -4.165396 -8.154746 -1.9730526 0.37601238 2.9404595 2.2828069	Leu-Thr-Ala is a tripeptide composed of L-leucine, L-threonine and L-alanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-alanine.
6857424	-1.3276713 6.030585 2.0913496 -2.2647588 0.14538768 -12.72796 -1.5913407 1.9946055 3.9647434 2.4125946 2.1299987 -4.628273 -4.099762 5.311475 3.3464885 -2.1631835 2.6249177 -3.2720883 -13.4458885 6.624586 -5.006954 -7.8148117 -5.010652 -6.2809324 -3.3014858 0.7250486 0.44650602 5.0200562 -0.35168305 -4.7084002 -0.123865515 -1.9573762 3.1127758 4.9153466 7.189486 2.1402717 -0.9331116 5.1491065 1.3470016 1.4592888 -6.7792625 2.9851644 0.14901313 -1.3368299 -1.1940126 -0.5423808 2.801014 1.2221504 -1.7105563 9.394702 7.0947795 -0.86988264 5.438487 1.9358625 6.160806 -0.44734764 -2.951248 0.39344537 -3.3345795 -0.036374748 1.3413005 -3.0927403 -1.3039954 1.4014208 -2.9585347 1.2477674 1.3256086 1.0385743 -1.4023299 -2.3367076 0.9780834 3.153691 -4.0896254 2.1372304 -1.7617638 -3.8134196 -9.166439 6.06173 1.0209584 3.1470685 -2.1231146 -6.1865306 -1.6853256 -0.11492166 1.408181 -1.5761169 3.5990067 1.331913 4.6228695 -1.9555511 -1.2962686 -2.9796124 -0.9264816 2.191102 0.15057768 -2.106223 4.429846 1.1128491 -3.4958029 -1.9817796 2.8288596 -2.1972682 -7.842623 -1.3025066 5.20132 2.198627 -0.4518553 -1.9803219 1.3191389 2.4617186 -3.3678946 0.47042844 0.2172347 -2.1737142 9.624487 -5.320924 0.62478 2.01755 5.247274 4.776486 5.184771 -0.28585595 -7.192395 -2.6947558 5.1240125 -10.142787 8.282846 5.9356637 -5.0869393 3.3913953 1.7947652 2.8091764 -7.9772406 6.8049097 11.277417 4.492671 1.8046808 -3.6641102 7.2800303 7.190161 -4.055438 -0.15809953 1.6841595 3.1287832 13.833677 -5.4357824 -3.4782622 7.2119246 -6.5473833 2.314358 7.865012 -0.62214375 -8.571949 1.1514405 -0.49181736 2.8881214 9.282573 3.173469 8.246277 -4.7191763 -8.104018 0.41838777 -4.0025096 -1.828828 5.059248 -3.5228648 16.371702 4.3694015 -6.2387233 -0.86089814 3.35337 3.5249314 6.1079636 -1.440885 0.2996682 -0.83756113 6.564749 5.1568794 -2.336835 -0.5135135 -0.8996973 1.0275121 -7.35668 -0.51073855 1.3015443 -2.5001936 -1.8491814 -2.464924 0.018154195 -0.14562725 7.021724 1.3267443 0.7499668 2.7358735 -3.6548302 2.302439 2.8086026 0.8525652 0.027140804 -0.4782987 -0.6459748 -4.695844 2.7858417 7.4552803 2.534725 0.0021282695 -0.6393043 -0.1237804 3.0937932 5.3862267 -0.3770585 1.358242 -2.7531476 -1.0545697 0.5981784 3.8607097 -3.1349337 0.79283345 2.7841232 -4.446582 0.72691077 -4.210622 -3.9823513 2.8295414 -4.715682 -4.0356445 -0.73365813 0.4509448 2.2875798 -0.04691522 1.0004537 5.1970506 1.364461 -0.45954007 -2.3958502 -0.24962142 4.165899 -0.8112448 -5.0147743 -2.4177828 -0.9348214 -3.1151466 -2.0616627 -0.4494788 3.2438936 -0.92734814 2.6881459 -1.5744154 -2.92308 0.2885001 2.858813 4.3989 -1.472386 1.8065914 0.98144746 4.343383 1.6019137 -7.8024673 -2.2984195 -1.5856693 -3.9102232 -3.4826708 -0.61190003 1.007216 -2.6263099 -2.2945642 1.5498488 2.379491 4.253718 0.6886272 1.366307 0.26990202 1.5800344 5.1026745 10.782097 4.426652 2.0575037 -1.014939 2.2731469 2.5009835 -2.3788526 -5.119623 -1.5783349 1.9542432 5.3899364 -5.018306 -0.36021817 -2.7513697 6.7915063 1.3831478 3.5991983 -0.7140431 10.507571 -1.7610482 2.7035177 -7.79089 -0.045603476 -1.8135209 4.6526637 4.381115	4-(beta-D-glucosyloxy)benzoate is a benzoate resulting from the removal of a proton from the carboxylic acid group of 4-(beta-D-glucosyloxy)benzoic acid. It is a conjugate base of a 4-(beta-D-glucosyloxy)benzoic acid.
15402	1.5603095 1.6772311 -4.417228 0.37713164 -0.21546456 -0.15044335 1.0223889 -0.52244246 -3.555887 2.7826045 -0.21385641 -0.4655615 -0.5035811 1.7085092 0.63752663 -0.09202352 0.5172376 0.18851909 -0.9972291 3.1840568 -0.9738878 -1.5690492 -1.0827701 0.2882359 -1.3328911 1.9280845 -1.0526686 -0.6780672 2.6024034 -3.634943 2.1676695 2.3631892 -2.2573423 4.577985 4.0939727 -1.3533438 -3.502775 1.4379585 -1.9333692 -1.489836 -1.2862152 1.1621917 2.3671153 1.4038768 -0.6026355 1.731764 0.9317943 -2.2021594 0.8001046 -0.71139437 -0.22202891 -1.6454622 2.1914227 -0.7891996 -0.13750632 1.9663043 1.841545 0.7271894 -1.5150542 -1.3962744 -0.16267696 -0.5395863 1.4584432 5.616168 -3.167643 -0.107872486 -0.07745004 0.38213864 -1.8432345 -3.2735374 -1.452928 2.3576071 -4.3295703 -2.5024364 0.25950825 -2.8974254 -2.5597444 1.0420033 3.4134123 0.7831038 -0.4008772 -1.0057403 -0.60718954 3.4665499 2.7407486 1.0612953 3.0764382 0.5300273 3.6539059 -2.0274792 -0.924758 0.48000002 -3.2199943 0.9133743 -3.2709122 2.4432995 -1.64947 -1.3862163 2.3016226 -0.6253253 2.4422748 -6.288 -1.0207274 -0.4513052 2.771161 0.8855781 -1.7883937 -1.7322319 -2.743699 2.902555 -3.4295683 -0.042796955 -3.2347038 -2.4320946 1.6607764 -1.3212724 1.8093956 2.3791428 -2.214364 2.263425 2.4789057 -1.1522106 -0.53749865 1.4205672 3.7217724 -5.9793377 5.0379868 1.9250977 -0.1335477 3.5416906 3.0182598 -0.46803516 -5.88608 3.5354395 3.7058673 -1.0878274 2.5888977 -1.2692549 0.5528917 0.5097498 -2.8532667 0.77681357 0.32709265 -0.2797447 1.8529445 0.9726403 -0.60599244 3.553019 -3.3350613 0.9944315 0.024264872 -1.1774874 0.20685147 1.2066112 -1.4119143 -4.395355 1.7121747 -0.61880815 2.0858495 -4.40427 -0.8104099 -0.7879991 -6.6311893 1.4577696 -1.657926 -1.5291483 4.463625 3.630994 0.7019716 0.2101237 -0.009129815 1.8077056 2.4426394 2.371475 1.042031 -1.7217035 1.7755425 3.742369 -3.57517 0.7047579 0.28064528 0.9991328 -1.5702146 0.031171247 1.4139264 -1.5951264 0.19113705 1.4957066 -0.87310505 -1.1380329 4.7028203 1.1612929 2.484727 -0.09759256 0.48531508 -1.0196835 1.2449836 1.5496912 -0.64307415 1.3640931 3.5515869 -1.9145968 1.4498628 -0.64253294 2.0298471 0.3313352 0.8857959 0.38255554 -2.4013114 0.902277 2.1653194 0.6336051 2.7189078 0.7583567 3.2550688 3.256126 0.12707347 -0.31079113 -2.5888207 -0.29425573 1.5507405 -1.4070818 0.61884034 -1.3250144 -0.970679 -2.4113698 -0.8249456 -0.35349485 -2.6277962 -0.051929504 1.3800646 -0.6335866 -0.2353167 -0.2722748 0.72076523 3.011921 -2.4748187 -0.31413445 -0.9089629 -0.851998 1.1579773 -1.5185676 -0.41710234 0.27078298 -3.14445 0.2847177 0.46530733 0.8688439 -0.79995334 0.56640023 2.4179108 0.9452802 -1.143393 3.0823867 0.25164872 2.0440974 3.4446504 -1.0555179 0.92381644 -2.2058837 -1.1476576 0.26385134 -2.4048498 -0.17854948 -0.64244866 -1.1576071 1.5161046 0.83286846 3.708858 3.2156568 -3.0544226 0.7084499 0.19200341 1.1661934 1.2963791 -3.6047297 -1.3470651 0.42499363 -1.4569672 -3.1428607 -2.1135883 -1.2387686 -0.034415215 1.8696086 -0.77622175 -1.4581337 1.9172728 0.34574443 0.26561478 0.9078981 1.0742422 -4.201453 1.9888432 0.5654463 -1.1420238 -5.243151 0.8931105 1.7738543 2.9669824 -0.602087	Nereistoxin is toxin isolated from marine segmented worm, Lumbriconereis heterodopa. It is also the active insecticide of the proinsecticide thiocyclam. It has a role as a toxin and an insecticide.
25105079	-0.17728502 11.299186 4.90959 -11.308994 3.57337 -18.92474 -6.5421343 7.256006 -3.3904514 5.4971595 8.952707 -16.112055 -2.8892624 4.3827467 1.7975564 -6.1241584 -0.07523437 2.2987537 -25.433308 6.791835 -12.963333 -13.1617365 -4.797705 -21.251694 -7.4311314 10.858597 2.2253537 14.1129465 -7.637575 -11.67487 2.8473275 -7.4636097 1.2951366 12.570301 14.698871 9.675066 -7.5849996 20.765053 -2.9761932 8.966043 -9.636783 -8.344961 -0.9059695 -4.31192 -13.000394 -2.565752 -0.13161385 5.7864404 -1.800359 19.409504 14.087396 3.9046588 11.834989 7.3025885 12.082302 -7.10319 1.0025623 1.4454638 -2.8603668 -4.8072157 -2.1894443 -16.777832 3.3261454 17.719128 4.3042502 0.30748937 1.353047 -0.8950429 1.5458155 -3.5055215 -0.02306752 2.319363 -9.568189 10.031005 -4.542047 -2.947823 -10.740844 13.671053 2.2737784 6.662065 -11.9103775 -8.51414 -0.513481 8.381565 5.340157 -3.5640779 9.580489 4.756211 21.330975 -8.299144 1.5350525 3.0416405 5.8482094 0.06138563 3.331885 -1.113066 5.1445956 2.1416073 2.2335594 7.8430166 9.631033 4.548854 -13.907502 -4.0078893 -2.7430453 6.9379125 0.5996807 1.6872241 4.836314 12.955778 -10.197486 4.37521 -10.361923 -4.148857 11.654068 -7.842488 -2.2781742 7.584185 11.74633 15.823258 17.524927 6.688309 -17.23901 -2.26251 10.282244 -26.957273 16.713718 19.811768 -4.954451 10.475826 15.254559 -3.2119458 -12.256961 12.42103 20.130459 -0.4778886 4.62861 0.10272914 24.085989 4.922609 -12.892509 0.9676558 3.1066375 9.259715 27.282814 -24.08954 -9.124039 18.950972 -17.334332 4.645114 12.6549 -0.8614955 -16.918085 6.5849185 -7.1203275 7.837083 16.562922 16.512045 26.307632 -6.427746 -20.590462 2.469323 -11.043474 -11.444072 15.047601 -0.2919659 24.724358 13.754453 -10.242545 8.053493 8.202653 16.133482 4.2056527 -2.248148 -3.6580784 -2.3658915 24.934504 13.25164 -20.203062 -18.9012 0.31796783 1.9709439 -13.474194 2.5341177 11.801231 3.6506705 -2.465256 -2.0210266 7.6942134 11.000045 9.375608 15.634633 -2.834602 -0.48742825 -1.8931019 4.472298 2.0803132 9.199049 6.8808646 0.88521254 -7.1746583 -4.4093 7.5842786 10.625997 5.3303585 -9.3141365 -1.9246451 1.3216252 3.2073877 5.325646 -2.676968 -0.37567243 3.078286 -10.690942 -1.3548105 5.549692 -11.961706 0.87960005 12.948441 -9.390124 -3.1258917 1.6191174 -8.402741 8.78111 -25.256952 -1.6045619 -6.990436 1.5676574 -7.025423 9.9187355 0.562742 7.0018215 -6.1292562 -5.9078135 0.21121201 -0.48401028 16.5994 1.5504395 -10.806226 -1.111368 -1.7787484 -6.7568183 3.0896091 -4.7531505 10.526849 4.061343 3.8244648 -7.276157 -7.096795 9.341194 8.92149 3.5855844 -1.1022341 6.1519756 2.5825078 -0.74934775 8.753415 -16.83624 -10.764552 -4.9232326 -0.85016954 -11.059116 -1.9537317 -3.2465498 4.8809505 -2.4139323 3.509787 -4.2225313 14.115497 -4.145642 -4.5227523 -4.961077 0.254512 5.2574177 14.8606825 17.96698 -4.214411 -6.0103774 11.654688 -0.99370337 -8.195889 -6.184438 -4.923519 1.3166089 19.32346 -0.22431503 0.58256817 -2.007012 16.279762 7.686539 12.935564 1.1733285 20.026852 -4.389514 6.1450534 -17.242508 4.3694253 -1.7573937 10.004943 10.932821	1-O-(alpha-D-galactopyranosyl)-N-[8-(4-methoxyphenyl)octanoyl]phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-methoxyphenyl)octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
667528	2.461659 4.760218 -1.6911973 -1.5830767 -1.5030198 -2.3303401 -4.2558184 2.587152 -2.4746134 1.7012018 4.3582516 -5.662193 1.5541066 7.7594743 1.6765387 -2.908589 5.9642415 1.4002099 -7.668045 4.0470076 -3.83815 -3.3204567 -2.1518571 -4.6318517 -1.5867801 0.05391896 -1.113417 6.7209435 -1.8570733 -4.4640446 -0.48977268 -2.544707 2.52791 5.1995296 4.112187 2.3159852 0.83035934 5.1132755 0.38961387 -0.07602443 -2.5956073 0.74200916 2.930014 -5.150606 -2.3339489 -1.0165843 3.6285043 -1.4910799 0.1898747 2.0478926 4.222317 -2.063069 2.2689798 4.9461403 -1.4486935 0.46050584 -1.9432968 -3.3172913 -4.166979 -1.119752 0.4702841 -1.7874134 -0.71328026 7.083399 -0.60197514 1.0708474 -0.4309361 2.0562062 0.45337325 0.6725776 -0.93775153 -0.0796887 -2.9421659 -1.900833 1.0514443 -1.1997643 -1.6004834 7.483972 5.1659126 5.8004227 -0.16123652 -3.2514317 0.36967218 4.6884375 -0.6639073 -2.3657734 0.9792181 -1.9303503 7.370019 -2.9974616 0.39032155 -0.9535072 -0.50926346 -0.6347745 -0.117865875 4.247369 -1.117424 -0.5081039 -3.2739117 -0.123944834 -0.47844037 -5.125007 -6.1946507 -1.7879398 2.4571507 1.9518495 2.2143614 -3.4696474 -1.424786 3.6720269 -1.9880174 -1.1557859 -3.1047783 -2.5105724 6.2508044 -2.9351666 2.7145927 0.7741507 3.0825236 6.937373 1.9438107 0.4771404 -5.878969 -0.40819326 6.5200477 -6.6556997 5.9539948 4.203633 0.99731064 4.649738 5.753929 -0.45435435 -9.26535 3.6547723 8.966984 3.0434227 0.36907753 -0.9113014 6.0296164 6.345938 -2.203273 -0.5306972 -0.027841836 4.698521 4.710116 -4.63533 -3.0283844 3.3566613 -4.83123 1.9267079 2.0764346 -0.91776085 -11.419731 1.0600953 -1.5331001 -0.61662954 5.5541315 2.8018854 3.5194094 -5.6845613 -3.85409 0.52220124 -4.753294 -4.5618553 1.7528889 -4.089776 8.067607 4.492901 -3.9107254 -0.56177217 -1.6159707 2.5606332 3.8948123 -0.9931848 0.3802109 -1.2727224 3.2975242 2.4839602 -2.838902 -0.45991033 4.2483835 -0.95211315 -4.6437974 -0.48426524 5.7062764 -1.4653809 -6.1729927 3.1229951 0.15575597 1.1922383 7.4790683 2.6235733 -0.45063394 -1.6691283 -2.1610804 -0.41838342 4.524733 -1.2522018 -0.29995948 -0.76405776 1.5792661 -4.389566 2.1184552 3.456004 0.31159776 1.7676665 2.49846 -1.8016957 3.640468 3.4191675 -1.1655707 5.0726986 2.224228 -2.1877093 7.1959567 0.58519435 -1.8821932 -0.5704951 -0.08472418 0.3538341 2.1872773 -4.569292 -4.598868 -0.5919967 -6.966935 -0.9610483 1.7234733 -2.5570276 1.4474479 -2.1471453 1.6533055 2.4822187 1.6172485 -2.3680108 -0.263957 1.2671043 1.8016157 0.7824178 -0.5535769 -1.3936726 1.8192523 -5.131552 -3.9403582 1.583284 -1.6684815 -3.8342547 4.1429524 1.1588604 -3.6323614 0.7399452 4.7638063 2.4313095 2.542708 0.0844896 -1.5989506 0.06463835 4.618459 -4.0952406 0.45369005 -6.7817526 -1.346076 -2.6416192 -6.6805344 1.909557 -5.228002 -0.5092311 -0.43120164 -1.7361009 3.4997356 1.3243252 1.5354512 -1.2969483 1.4932511 7.3324046 6.720451 -2.93831 0.92352945 3.7662907 -1.898214 -4.1016912 -7.0729356 -4.7685294 -3.5715396 4.288349 2.3248332 -3.268478 0.37963653 -0.5867587 4.9219785 -0.3841296 3.6237173 0.34468365 7.904665 -2.3991036 0.980626 -4.6620016 1.4217188 -0.42364055 2.0110908 4.9264226	(R)-etodolac is the R-enantiomer of etodolac. It is inactive, in contrast to the enantiomer, (S)-etodolac, which is a preferential inhibitor of cyclo-oxygenase 2 and a non-steroidal anti-inflammatory. The racemate is commonly used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. It is an enantiomer of a (S)-etodolac.
93542	2.0888963 6.649262 -6.089187 -2.83268 -0.9641325 -2.4191375 -8.913777 0.6883073 -4.24446 2.3586857 6.644125 -8.406064 -0.30958623 9.504759 0.19369358 -0.52860165 7.164368 0.83667195 -9.6347685 6.874774 -4.554828 0.044244654 -2.985481 -5.1687384 -2.2411637 -0.5348406 -0.689072 7.6622553 -2.613033 -4.5914 -1.5207962 0.31154802 3.3235126 9.143544 1.5618577 3.2543225 0.6152926 1.8355119 1.2930954 -0.5073967 -3.9563558 0.48175365 3.388729 -1.151615 -2.5922778 -1.0827055 7.606987 -8.724276 -1.8570256 -0.1633074 5.9079013 0.51934135 3.248216 3.2351599 -0.84532964 3.8515651 -2.6024077 -3.634338 -5.047073 -3.240118 2.1708972 -3.0698624 -1.1915653 6.4889407 -2.8311808 1.9293019 0.38516563 4.2513056 -1.3392045 3.898957 1.4551977 3.0840566 -1.4585546 -2.0308063 -2.0018637 -3.3089201 -2.0551925 7.6908 9.939671 7.7331295 -1.9983257 -5.9620247 -0.95162576 5.2476807 2.4816384 -3.5057435 -0.292999 0.89286363 12.831741 -5.022212 -4.1631722 -4.181367 -1.283715 3.47718 -3.0852714 5.7603645 -0.059515513 -2.3388753 -3.5716114 3.1419947 1.6488175 -6.6808167 -6.677523 -1.5865717 1.932689 1.5214568 -0.21918157 -3.328285 -2.1638296 6.4959683 -3.758353 -1.3595426 -3.47504 -1.6530349 4.1584196 -3.536294 0.067089796 0.3129179 1.8994621 5.105429 2.6721573 -4.947144 -5.3972864 -1.2785951 5.6616106 -5.8389874 9.924756 4.774062 1.0763863 5.354333 5.050998 -1.2433362 -11.238519 7.6785173 9.265833 1.3805054 1.7304373 -0.4335341 3.1414945 5.7702274 -2.0472035 0.13550715 0.7004324 3.168034 8.2306595 -5.388207 -6.504199 8.2949 -5.3980713 1.4492197 4.1461906 -2.8632755 -5.5629177 1.1012652 -2.6033487 -1.0505275 4.6147404 3.0914419 0.7691715 -5.8826385 -3.50612 -1.370662 -10.181277 -2.397521 0.6875975 -8.574642 13.264209 5.6021156 -3.4173496 -2.7852733 -2.8907192 -1.1816117 8.607893 -1.2165121 3.9312837 -2.4451895 4.4606686 1.4898351 -4.5060835 1.8884935 6.4286437 1.1710621 -3.5922303 -2.7818983 5.8989882 0.18003014 -6.2152057 3.941967 -0.1630781 1.8722225 10.452169 0.94069207 3.771133 -4.2237954 -5.733539 -1.807164 1.4271331 -3.31537 -0.38613057 -0.5307622 3.6482263 -6.2126026 1.8510724 2.2935483 0.8936028 3.7015436 0.7444885 -2.9355195 4.7753944 4.0205584 -1.9040588 5.7317185 3.9778132 4.0586734 7.5658545 2.3657207 -2.4323175 -0.097453386 -4.24758 1.3904355 5.880657 -8.300271 -4.466151 -4.737672 -7.744568 -1.9061219 4.9183254 -7.1712794 0.04457889 -3.2625973 3.9415114 6.884387 2.1431053 -2.9162447 -0.16144416 4.9270897 -1.3486149 1.9695778 1.4348419 -0.4031294 1.0619662 -9.108492 -5.066801 2.6804583 -4.9316072 -2.3139782 7.7940555 2.1880686 -5.8556814 1.1291059 5.3738084 6.0741477 6.7351837 -2.1879945 -5.790171 1.2625005 5.2439322 -4.2596445 2.1478026 -8.601668 -0.9623772 -2.4353955 -6.525526 3.960779 -5.971587 -2.4109077 -1.3290315 0.55696964 3.9267268 5.3310666 1.60146 -1.8040054 2.914795 9.964786 10.868177 -7.421167 0.30184036 1.66747 -3.504709 -4.0884585 -10.715096 -5.3019733 -7.172738 5.291735 4.128812 -1.547335 3.2714994 -1.5145237 1.98685 -0.7705456 4.0567083 0.23082736 7.0704656 -3.7910378 3.876916 -5.893575 1.896833 3.812863 -0.23383032 3.108482	Fluthiacet-methyl is a methyl ester resulting from the formal condensation of the carboxy group of fluthiacet with methanol. A proherbicide for fluthiacet, it is used for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a proherbicide. It is an organic sulfide, a methyl ester, a member of monochlorobenzenes, a member of monofluorobenzenes and a thiadiazolopyridazine. It derives from a fluthiacet.
6443680	5.200661 11.076045 1.4858388 -8.545256 -2.6216292 -9.627099 -6.6633277 5.473352 -8.739988 6.2836094 9.778063 -9.191867 2.7496586 4.0008593 2.2478516 -6.0560923 4.560995 3.3708775 -16.560646 5.674959 -5.6475196 -7.927477 -3.4978573 -10.75745 -7.1268444 4.960917 7.521574 11.150083 -6.4758544 -8.625422 -0.31069258 -3.5588546 -3.3696804 6.663344 13.867567 8.375089 -0.8005688 6.361075 -1.4433277 4.38717 -0.6912706 -5.075711 -0.0833302 0.31753924 -8.19022 5.2570934 -1.7382604 2.9763227 -3.0606184 3.3499236 6.764795 5.653547 3.6624355 5.043722 0.7984421 -3.655009 -1.3010656 2.4510517 2.7034166 -6.1010127 0.3798352 -8.457156 1.5223264 8.953075 1.6476207 0.6080405 3.995492 -0.35221374 3.2356026 -7.181404 7.300271 1.1562924 -6.926074 2.1178157 -3.9107819 1.1916876 -6.5253744 7.596714 2.4002278 5.4921255 -5.9213166 -0.6733527 1.3213174 9.281201 2.158272 -3.6807134 -2.2965536 0.24409452 11.4911785 -3.1671462 3.2650523 1.2737017 5.963966 -0.9805453 0.05655615 3.1296244 -2.1782079 -0.192341 -2.835784 3.5571518 5.864635 1.1990354 -7.3137846 -4.6052303 -3.484316 4.998671 -4.541989 5.4438834 3.351103 4.7356586 -5.632589 -1.187267 -10.19337 -5.246347 0.48974696 -2.4689736 -7.6131296 7.8493834 5.11483 11.570926 11.303193 1.4661144 -0.28503665 2.8085616 5.8542905 -13.809104 9.475671 11.023981 -5.441247 4.8580265 8.998646 -2.4356263 -5.095776 3.0283618 8.889793 -6.9175115 0.66922134 0.19874865 15.16073 1.8328471 -3.593546 1.1367472 4.231947 6.6244783 10.037355 -15.240664 -5.452992 7.610685 -6.2112517 -1.1642982 -0.37198302 -2.7044966 -9.7170725 4.9266295 1.3222785 -1.6556283 1.5656521 10.085048 13.9530945 -0.78207195 -10.586944 7.0033045 0.2332285 -5.9041166 8.183696 0.73106194 7.2301416 8.693119 -2.1664903 5.1247993 -1.3265276 12.396177 -1.0167863 1.2160486 -5.2699013 3.2781062 14.423266 6.111919 -7.1644487 -8.7109785 2.4434075 -0.2673908 -11.447479 -0.087685466 5.679803 4.5987897 -4.697023 -1.7298658 3.4963427 6.517755 5.4569526 12.303257 1.1351291 -4.157942 4.597444 6.6441417 7.253517 2.7987363 6.018075 1.1002599 1.516369 2.823947 1.8767242 0.8332627 3.5171359 -5.0643263 0.77338165 -5.3703213 5.704265 -1.9805586 1.678736 2.9008515 5.683523 -6.363739 3.3360262 -2.7663894 -1.378639 -4.540498 7.619926 -4.376576 -2.4522545 7.6136594 -3.8201692 4.5776596 -13.66369 2.937532 -7.798554 2.502012 -3.4407215 7.5503235 2.3958771 2.8565722 0.11065014 -2.7629604 3.67209 -5.5930567 4.328176 -3.4627213 -7.125805 -8.971715 -4.5378623 -3.1447284 1.151566 -5.9726453 4.224974 6.8404818 -4.676839 -1.4720074 -4.8908725 7.178283 8.099801 2.5527234 1.1680427 4.315815 1.6141288 -6.522234 9.209562 -1.8023676 -8.778051 -3.7998648 4.5304465 -7.696023 -2.5363312 -3.3922448 2.2658687 4.586623 10.880688 -2.1278224 8.173567 -3.3844059 -2.7923315 -2.6612866 -0.76905614 1.2583891 3.6525235 12.516561 -1.2449461 1.5676708 5.147806 -3.3330371 -8.326727 6.0751624 -2.795142 2.6927712 9.555989 3.1724777 -1.0357174 0.47808465 9.436645 7.2217636 6.399182 2.0428696 5.3257422 -3.0120797 -0.60137403 -4.541169 -0.34204286 2.6181622 6.000488 3.6908894	20-hydroxylipoxin B4 is a member of the class of lipoxins that is lipoxin B4 carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is an omega-hydroxy fatty acid, a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a lipoxin B4. It is a conjugate acid of a 20-hydroxylipoxin B4(1-).
86289898	0.44481543 7.9700007 -0.94837576 -4.5981297 1.5528039 -12.628787 -4.468132 5.1611705 -0.24323164 3.3332005 2.9810708 -6.8539586 -1.5550654 5.1088667 2.9251268 -1.6578825 3.8862157 1.922496 -17.438105 7.7151284 -7.497471 -9.471277 -2.5887272 -11.30457 -5.453466 1.587088 0.432024 11.355668 -4.2797523 -7.206486 -0.96543837 -3.808546 1.0079814 6.9024773 9.543487 5.9693003 -1.7481285 13.283735 -2.9815228 4.4846597 -6.4900184 0.6634027 0.98010325 -2.444852 -7.180806 -3.2209904 2.0568228 1.9245584 -0.054431632 11.307352 8.66164 0.07474457 6.940718 3.2322745 5.4348326 -5.1188903 -1.9793724 -0.8016037 -3.3571515 -1.5268232 -0.9185974 -6.8592763 1.3153673 10.536445 -1.3907946 1.8515327 0.14071454 0.7462276 2.3921084 -2.2450051 -0.46539742 4.5227313 -7.485285 5.7406874 -2.1587083 -1.4258946 -10.333305 9.666724 3.8152306 9.347924 -7.5759325 -4.809201 1.5088836 5.6381392 0.83887994 -4.828414 4.807814 0.44832 12.476191 -4.6832204 -1.2655191 1.0191437 1.4969376 1.9905896 -0.47919065 -0.645482 1.7423999 -2.2866728 -2.4654446 -0.2748151 3.0516872 -0.55065393 -9.3275795 -5.1729918 2.7913713 3.8974872 -0.7671985 -5.201056 0.38316968 8.774109 -5.1475224 -1.0340762 -5.7127485 -0.70044744 9.784241 -6.28071 1.9820731 5.521612 6.7696486 9.582162 8.120816 1.8872219 -11.464147 -2.778561 7.7533946 -16.945423 12.484314 10.070398 -4.15108 5.934482 10.622964 -2.9844837 -12.277129 9.332797 13.416415 1.857313 1.1585503 -3.4538393 11.723571 8.976704 -7.679117 -0.35786492 -1.2021841 6.5194335 17.589262 -12.549768 -5.126609 11.1699915 -11.198018 4.360797 8.774724 0.2842014 -13.804585 2.681866 -3.1769733 3.776453 12.334704 7.992469 13.84812 -7.0578775 -12.522921 1.65555 -6.9326653 -6.000325 6.0715737 -4.153285 17.271818 9.311453 -8.606643 1.4978619 3.1043396 7.4441395 4.826642 -0.63266104 0.13457982 -2.3006353 12.51531 7.8610153 -9.103332 -8.795356 4.852983 -0.90732783 -9.359768 0.3802461 7.4609294 0.5495844 -7.0063725 0.44882235 3.1936958 4.706197 10.161109 7.8593893 -0.9170257 -0.6971271 -3.2985842 2.65419 5.20736 3.3169427 2.0342505 0.77566487 -4.142556 -6.5934124 5.68177 8.048831 3.1442804 -2.636183 1.690211 -0.58118397 4.3428755 6.53986 -0.6006478 2.6144595 -0.29767373 -6.6681376 3.0490234 2.880793 -5.861502 -0.61822146 3.9534404 -5.6863647 -1.1220348 -0.5174308 -5.656767 3.444714 -16.034546 -1.8968687 -4.2694073 1.5562465 0.32010293 2.8130047 2.2409594 6.2647023 -0.3394408 -3.0550404 -1.3242893 0.71365213 9.499653 0.4771094 -6.2612348 -2.6302218 0.034463264 -4.555816 -1.1911432 -1.1629475 5.2450795 -1.6469676 2.285805 -2.1492262 -5.4986644 2.859725 7.5821586 4.405255 -1.1676035 1.7624228 -2.63052 1.677933 6.528295 -12.654366 -2.426179 -2.92467 -2.4880192 -5.63761 -3.8427904 -2.5026872 -1.0609802 -1.9142454 1.6424198 -2.4117842 7.009393 -1.0864034 -0.47540107 -2.4128222 2.310826 6.576054 11.978622 4.6724386 -0.3484904 -3.7611988 2.506462 -2.5540047 -6.8144436 -7.1199036 -2.9154913 3.1138935 7.0190573 -5.631145 1.2132431 -2.7098725 8.879163 0.20429486 6.1004047 -0.9478838 13.327434 -3.5661237 2.7975833 -11.580307 2.3953857 -1.7097677 5.1294312 7.6737514	Ibho#18 is an omega-hydroxy fatty acid ascaroside that is bhos#18 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#18 and a (3R)-3,11-dihydroxyundecanoic acid.
54738	-1.6632824 4.864136 -3.8716412 -3.0546405 -2.860086 -2.375831 -5.026506 2.2737098 0.70272684 0.6207402 2.5622008 -5.6666627 1.2163328 7.1217732 1.9296846 -1.9569883 2.1455846 0.84560066 -8.432736 2.5674286 -3.592441 -4.158947 -0.94797236 -2.5713458 -3.7304475 -1.9845676 -1.744035 4.704668 -2.256846 -6.5349283 0.93935007 -1.3471231 0.78862435 6.003276 4.02609 4.946556 1.5927104 1.2542936 -1.9037259 0.6146342 -1.1066158 2.1761637 1.4430332 -5.6558566 -4.455591 -2.441791 4.4818482 0.61916685 -0.866958 2.1903112 6.4900465 -1.5096753 2.4842432 4.207101 -1.7360362 -0.06265554 1.042768 -2.670883 -2.2661014 -0.7991107 0.7538488 -3.5653286 -0.31049305 4.775859 -5.226752 0.10785197 2.4435287 5.080111 -1.7127911 1.8976488 -2.461168 2.6779146 -5.412295 -3.7243161 -1.5449129 0.07790583 -3.234717 4.9520583 4.9337564 8.83204 2.2776656 -0.99161774 2.0724561 5.02548 -1.4853259 -0.73895806 1.7352198 -1.4995534 5.680962 -2.6541333 -4.0154576 -3.7533393 -0.94373095 0.38879535 0.10789211 4.925329 1.0797942 2.2020457 -4.914459 -0.3973028 -3.1276672 -5.666121 -3.6030424 -1.8362122 3.770115 -0.63575417 0.786524 -3.069113 -2.8584282 3.25474 -1.1658694 -3.6586058 -4.6312866 -3.321144 4.502676 -1.0998738 2.903776 1.0229833 2.6575935 5.847832 2.3296041 -1.8807623 -6.240877 -0.38655436 6.0267153 -4.8401647 8.464878 2.7019823 2.134815 1.8496976 5.2142143 -0.36624223 -7.1749177 1.1662822 7.3477173 2.2780068 -0.7243151 -1.4100145 5.6201715 7.3314886 -2.0838323 -0.9041035 -4.394432 1.9589359 4.633349 -6.4625864 -4.1860023 1.9999726 -4.9317145 -0.0046476834 2.5677924 -1.949673 -12.246216 2.7069676 1.6663189 -4.483557 4.6699324 1.8453349 1.804759 -7.0561647 0.6710617 -0.17728576 -4.852663 -0.9743153 0.3058982 -3.962931 8.016583 2.7004864 -2.6508174 -3.493344 -0.79086643 -0.18619289 4.2420864 -1.0397649 0.28883636 -4.484201 1.9288368 2.9902692 -2.001213 0.32515624 3.3213966 -2.4109526 -2.3149176 -0.67344874 4.351516 -1.2679994 -5.8471794 7.032996 -0.44203493 0.89369595 8.1696205 1.987357 -1.3444827 -4.580235 -1.1497996 -3.4101255 3.012997 -1.3978887 0.29221052 -0.44528648 0.49102136 -3.368536 1.1065055 6.2318897 -2.855838 3.6142528 4.539562 -3.5952268 6.243717 3.4688392 1.5403503 5.273901 1.9562238 2.838241 5.7530537 1.6933825 -1.4109464 3.690795 -0.16958028 0.16474026 2.3611336 -10.018221 -5.940835 -2.046533 -7.184798 -1.1374489 3.943669 -1.5642238 1.626256 -2.205124 0.12696554 7.2323422 0.27611846 -3.804316 2.072077 0.48923856 1.4425724 0.5383584 2.966838 -2.1530955 -0.57061666 -2.2426004 -3.9706218 1.6136028 -0.102370344 -4.06059 3.4175873 2.5201218 -3.5401437 -1.8773916 5.0581865 1.6389879 1.6132491 -2.0752368 -3.3222234 2.0592632 2.9602084 -3.0100298 2.2026772 -3.562482 -1.8895332 -1.5860021 -6.3004723 4.0479317 -3.9477649 -0.3631854 0.43837923 0.7325916 1.2519132 1.5099983 3.2186675 -1.3556966 0.70613885 8.180023 7.6608796 -3.9345913 4.235022 4.2741675 -2.2807837 -3.5080788 -4.7526593 -3.1248224 -1.2062936 5.292774 3.9355767 -2.3248858 -1.8030311 0.29599106 2.969969 -1.8208278 4.5279098 1.1491946 6.3621335 -3.3487296 -1.8298838 -6.0946226 1.0170181 0.5116468 0.47872037 3.9219582	2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid is a pyridinemonocarboxylic acid that is nicotinic acid which is substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by isopropyl, ethyl, and oxo groups, respectively. It is a member of pyridines, a member of imidazolines, an imidazolone and a pyridinemonocarboxylic acid.
9793905	-0.24682483 2.2710586 -0.17395623 -2.059431 -1.078131 -1.7559887 -0.6099089 2.2523584 -2.3641324 2.8615878 2.0993342 -2.9231567 1.7406101 0.45552123 -0.55683607 -1.239679 1.1430814 -1.1317959 -4.0119324 2.8122027 -2.8038707 -1.7545718 -3.5597482 -4.0383396 -1.6028821 1.1772578 0.76985735 2.54534 -2.3850875 -2.9981542 -1.2032417 -1.1275903 0.18427382 3.321649 2.990574 1.5847768 -2.0431128 3.876154 0.8490537 2.6520748 -0.42938468 -1.7562363 0.78100646 1.5205873 -3.1385074 -0.3852781 -0.011813819 0.13424516 -2.5025828 2.0582542 2.7830126 -0.06110704 1.1731144 2.6587822 1.8213212 0.32259366 0.29472333 1.2670482 0.4901237 -1.0192593 -1.4936554 -3.117535 1.1007653 6.164647 -1.9321516 2.075565 0.80454105 0.23048621 0.28151575 0.56164193 1.9411063 1.8827534 -2.3026984 -0.14336519 -1.858789 0.11086578 -2.657304 1.328687 -0.047552466 2.4730413 -3.4770935 -0.024951637 0.30283028 2.5671737 1.4697931 -1.1745553 -1.2994716 1.5486188 1.700064 -0.1320872 -1.5519109 2.5187783 0.6397395 2.6694276 -0.9634869 -1.0907332 0.3476727 -2.2610266 -0.9669932 0.83609504 2.344416 1.682461 -1.5560033 -0.78090376 -2.2777781 -0.24285655 0.304909 0.4349371 -0.14968227 1.054484 -0.28395593 -1.8457568 -3.943114 -0.21507436 -2.9540238 -0.8987022 -0.538358 0.08454922 2.3608189 2.9586613 0.20982157 0.81830263 -1.975008 -1.0722405 1.1490455 -2.2645607 3.1756759 1.2577085 -1.365371 -0.63782024 2.8356962 -1.0698937 -2.2253177 2.407895 2.6179245 -1.0737851 -1.2190672 0.5978071 5.3192015 0.8638974 -0.85856706 0.7617187 1.2041312 3.0851085 4.9986305 -3.7237945 -1.7944968 3.808746 -3.5984402 1.7380831 -0.07009792 -0.15107514 -3.4460099 1.9850023 1.2108575 0.39726263 0.7100291 3.9601219 3.280872 -1.7096187 -3.2291741 1.4809842 -0.3608727 -2.4125664 0.21694231 -2.059316 3.7920551 2.9750228 -0.44389975 0.72846824 -1.512563 0.43981895 0.1675922 -1.2874113 -0.23747677 -0.7784055 6.6603274 0.87325484 -1.7099769 -2.3977923 2.0825193 -1.2032987 -1.6734703 -0.18203498 4.0267262 2.0372803 -3.5388856 -1.9449315 2.2689583 0.9588556 3.8806736 3.1336582 0.5363553 -2.6290462 -1.7749848 1.8536495 1.250353 0.8295974 2.8298194 -1.0023514 -3.57822 -1.5309813 1.7101697 1.5861706 -1.1901646 -1.8567995 1.3690624 -1.7841074 1.7116377 0.2609132 -0.33950293 1.962372 0.46804988 -1.0106734 2.2873034 0.2833722 -2.1964028 -1.1482047 3.317506 0.33982232 -0.9257272 3.653077 -1.6344494 3.204296 -7.1131325 1.3298191 -2.256616 -0.06538169 -2.920527 1.8447485 0.43804345 1.8496976 -0.4120487 -3.0426884 1.0791527 0.8910666 2.5516331 -0.8080608 -0.99335074 -1.9374962 1.4584134 -0.19045463 1.6386572 -2.0636246 -0.31862614 -1.1996473 0.18490797 -2.1925368 -2.3325121 1.3317989 2.6847963 1.7356284 -0.34203908 0.39261144 0.38062838 -0.18046829 4.1375833 -4.5958457 -0.44980562 -0.5330209 0.49181336 -2.3703299 -1.9276319 -2.5934024 0.39815667 0.51162994 5.023815 0.8077201 3.9199984 -0.4758832 -2.7227185 -0.17111674 2.6040986 3.0312192 2.6077042 -0.014667362 0.50990725 1.5295436 0.24989738 -2.8961751 -4.2795286 -1.3798449 -1.7692444 0.8592649 2.5948014 -1.0170019 -0.13840206 -0.2719659 3.019647 0.8856666 5.1010675 -0.12771459 2.6028492 -0.20075114 0.46396676 -1.7041622 0.8809129 0.7195004 1.857267 1.5047227	S-allylcysteine is an S-hydrocarbyl-L-cysteine that is L-cysteine in which the hydrogen attached to the sulphur is replaced by a prop-2-enyl group. It commonly occurs in garlic and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a tautomer of a S-allylcysteine zwitterion.
23256526	4.916475 5.945025 -2.8896132 -0.95940584 -3.4558222 -6.562836 -5.5352087 -1.8760998 3.5884748 7.2440743 6.291105 -5.576374 -2.4684577 11.748974 2.8111942 1.2011662 11.403492 -2.2308815 -9.428774 6.541284 -5.5057764 -9.078772 -7.4382787 0.44395536 -8.105739 1.8831359 -0.6093973 13.160759 0.46805918 -4.9896927 0.46930975 2.301964 0.12743434 5.351181 9.456801 -0.15786904 -1.1269841 3.7424593 -3.9097888 -0.3631219 -5.43454 2.782313 9.5992365 -1.9057617 0.120099366 -3.4567761 3.2723126 -3.0261025 -2.4467013 4.8111596 5.3942723 -4.1176815 5.102595 -1.4193466 2.768999 7.4303913 0.18145747 5.3680243 -2.2209997 0.30640176 6.241819 -5.9379797 -3.942962 7.5441976 -3.368513 -2.7374597 2.1414237 6.292612 1.0796497 -3.7441437 -4.2964487 2.2581904 -4.560086 -0.17247869 5.388186 -6.0057197 -2.8066218 8.821287 4.280204 4.125795 -2.110439 -2.6733475 -1.3613094 7.2081714 1.7859516 -6.6035104 5.126684 -3.727716 10.95199 -5.1861987 4.5335126 -2.844442 -3.0948548 1.8204768 -3.0233965 4.8596287 -0.40326813 1.2594761 -3.7635684 -1.8470919 0.5133721 -9.637841 -9.186808 0.25852746 7.753319 3.981131 -5.947063 -7.272599 -5.490144 7.153019 -9.051412 2.7563963 6.7964196 -0.23527978 7.4772596 -5.3679075 -0.9912436 -1.6562278 5.359505 6.3296056 3.2951066 2.2289586 -4.3007927 -3.5193503 7.6957245 -9.575342 8.490908 4.011547 -5.3095975 8.957966 2.5611339 2.6586108 -7.612239 1.3706133 9.3002205 3.6325235 6.237102 3.361863 6.195688 7.8069625 -5.473881 0.7022576 0.63162047 3.9992845 0.72178423 -2.432283 -5.8669634 4.439934 -4.1458864 0.009972379 -1.7290349 -2.5805206 -5.9715605 2.0393815 3.7455275 -1.5436187 5.9446225 3.0670013 4.952516 -3.7552304 -5.449035 2.4080186 -6.886095 -3.0620465 -10.067018 -2.4016707 9.129991 0.81824535 -4.8006144 -3.3927507 -0.45561782 3.5481207 2.0349038 1.0885301 -2.043213 -3.0666997 -0.79847556 7.080003 -1.3811221 4.8895698 -2.5288787 5.5696774 -8.31521 -1.4874725 4.713799 -0.5086202 -2.7440486 0.53473 2.8295949 2.6242647 7.517207 5.2385983 5.299112 -5.577862 1.9363239 2.0814066 6.6395283 -0.33061934 1.1932706 2.7700453 3.9780338 -0.94598657 4.9787607 6.2356386 5.598577 6.1083307 2.6623392 -0.9065548 1.7602413 5.8863196 -0.15583397 0.57925427 -4.325951 -5.4089484 2.0475101 2.9569514 0.029865593 -3.2406526 -1.7383704 0.34356856 5.03793 -7.685834 -2.5733774 0.53060097 2.5631173 -7.3218746 -1.7661902 -0.09300471 0.73650134 3.2124097 -0.21743682 -0.25701374 5.39851 -0.92613876 0.5610214 3.1437564 3.4139214 0.9949393 -0.7332796 -7.3459487 -5.9295764 -2.5634584 -5.331897 2.643401 -4.9812584 -2.0571508 0.44028428 4.5386004 -1.0730579 -5.442277 1.8649292 1.1386317 -3.3005989 3.2891982 0.0682148 7.574876 5.162149 -2.5763655 1.4486256 2.1380172 -6.8717804 1.7032089 -3.931761 0.96444243 -5.568833 -5.196394 1.4236747 -2.495362 3.813704 -1.0158232 -1.1305625 -0.41666296 -4.2026777 6.5647793 7.547223 -0.7393195 -1.9074954 -1.5854576 -1.9018431 -6.601074 -8.729092 -4.343783 1.0855448 1.8802637 0.03639268 -7.085358 -10.968092 -1.4631366 8.503186 3.7306988 0.23456207 -2.359873 11.833188 1.2741328 -2.9692106 -9.077922 3.186836 -3.3995948 1.6508379 4.9202027	1alpha-hydroxytestosterone is a C19-steroid that is testosterone carrying an additional hydroxy substituent at the 1alpha-position It is a 17beta-hydroxy steroid, a 3-oxo steroid, a C19-steroid, a 1-hydroxy steroid and an androstanoid. It derives from a testosterone.
84298	-1.8510573 9.302266 0.6076718 -1.0439733 -2.2056837 -14.39445 -5.150633 0.3370666 9.165124 5.6605415 -1.5345565 -3.9107914 -5.278568 9.467103 3.8024728 -2.4520113 6.1946692 -3.50065 -18.367971 8.3459215 -3.0253384 -11.97616 -9.841149 -4.6144795 -8.295202 0.528975 1.9098756 8.207495 1.1176435 -5.2439737 2.7251108 -3.4936404 1.842861 6.222244 12.563437 -0.047577888 -1.2302259 8.132777 0.47308826 -0.77891415 -7.2771015 5.0568886 2.0136154 -1.091622 -0.64430904 -5.628184 -0.18539912 1.7160459 -0.97460407 14.303481 9.236418 -3.5795155 8.23696 1.1246952 10.137445 0.39223695 -3.620404 2.6190464 -2.2550793 -0.43741712 1.2649503 -6.645028 -3.1670568 6.8159556 -3.0118606 0.7562789 3.9969656 5.057958 0.8723849 -3.458873 -0.057536587 4.1557665 -6.475726 3.347257 0.5335976 -5.3488393 -13.419889 12.5879755 2.1180296 5.5890203 -6.690041 -4.056037 0.6917439 3.083516 3.9020839 -3.5077448 7.5546503 0.60979265 9.888466 -5.8614254 -0.9723321 0.50836337 0.14014451 1.7716194 -3.5402453 -3.805044 6.673281 2.7756698 0.10223554 -4.2775803 5.9258986 -3.5989075 -11.792307 -0.70146906 7.7819085 3.2464366 0.19831376 -2.1530647 -0.37211078 3.0192487 -4.147384 2.9700127 1.3091284 -2.323429 11.846303 -6.793726 -2.4631732 3.0583465 8.902596 6.3433223 6.642212 1.3752475 -8.378703 -4.441336 5.5442038 -16.179138 13.81711 6.34454 -7.4174385 7.584192 4.108674 3.780136 -9.343562 10.535419 18.786596 5.5364985 4.0831943 -0.372526 10.864656 12.266264 -5.8879447 -0.6921005 -0.025479347 3.8242164 15.438114 -8.026236 -4.600148 10.066706 -10.630753 1.1267394 7.4579744 0.9731793 -11.487852 3.3808715 0.2576956 2.6925182 14.128997 7.136848 11.92844 -5.2623334 -14.404995 3.0734785 -4.3527107 -3.337184 3.161987 -2.493656 21.778233 6.2268796 -10.758266 -0.5297723 4.8386974 7.732215 7.8772774 -0.4991703 -2.8832242 -0.8245922 7.870014 9.448386 -1.4593818 1.3458419 -5.164627 1.7973119 -10.746331 -2.7160895 0.79948574 -4.1919084 -1.8684855 -1.8924713 3.4363089 -0.3123671 4.8669834 4.7461395 1.2670923 4.8371716 0.43132144 3.1122763 4.116923 0.40350002 2.1447105 3.7891536 -0.75846076 -5.423095 2.189038 11.9081135 3.9864147 0.064644866 -0.08039695 -1.1765676 2.838383 7.2866077 2.2163916 0.20501158 -2.6166852 -5.883086 -3.7882035 6.9749026 -2.4606993 0.22134393 3.672224 -4.5214047 -1.2787174 -4.7750874 -1.5382499 7.4284234 -5.477982 -7.250818 -4.523292 1.2529914 3.004361 1.3651015 3.3098514 4.2182603 5.796005 -1.2486155 -0.65264 1.7162522 7.8396864 0.26673895 -9.177643 -5.481638 -4.0186367 -4.49138 -4.968375 -0.75183845 6.081633 -1.4325914 1.769492 -3.1500785 -3.164518 -5.286943 4.6849713 4.119492 -5.06726 4.09971 4.284178 5.3253403 2.7434964 -11.545934 -3.3638856 2.4163506 -5.6212306 -5.2110443 0.86238873 -2.0879421 -3.2965333 -2.9987595 2.9965189 2.7129936 5.1161814 0.45153937 0.15879445 -1.2353181 0.10276021 5.1365347 11.947314 6.697138 -0.093746856 -2.8288507 3.8905988 2.5175338 -6.739165 -2.765786 0.1307117 3.2418718 7.6644115 -7.9955263 -5.922779 -3.1039267 10.411288 3.6060133 2.17031 -2.1661499 15.529918 -0.3347414 3.7455997 -13.260244 3.4989684 -4.8952007 3.749388 7.202309	Asperuloside is a iridoid monoterpenoid glycoside isolated from Galium verum. It has a role as a metabolite. It is an iridoid monoterpenoid, a beta-D-glucoside, a monosaccharide derivative, an acetate ester and a gamma-lactone.
25203006	-3.2444348 1.7375734 -1.7394131 -3.0813792 -0.5098278 -9.20039 -5.052649 2.4518366 1.4747721 1.0277306 9.328211 -10.381628 -0.24695502 13.925808 9.016643 0.07467456 7.13055 -0.68328273 -13.893309 5.621414 -3.686389 -8.131969 1.3830061 -5.783495 1.9785501 -0.77438706 -0.85737085 9.201765 -3.059078 -2.135258 -0.353529 -1.1216122 5.476217 4.4179435 1.3380067 4.764359 -0.76890683 2.5302513 1.9729995 -2.317056 -0.8028593 0.6656747 -2.6429145 -9.205114 4.9993477 -1.9168849 8.90541 -5.0406303 3.4400487 8.896636 6.4040766 -0.8676615 3.158666 5.676493 -1.427163 3.5397213 -7.7648373 -4.439753 -3.3830733 -2.1697593 -4.0091457 -3.9478083 -2.8508172 1.0130029 -0.24849918 -2.1625886 2.5890634 3.3065777 -1.9287643 5.9093695 5.3146524 -3.2142673 -0.91024196 0.8715609 -3.9095056 -6.04201 -7.832304 12.836435 10.128536 8.3779 0.5108294 -6.2139945 -1.0622067 -0.20836803 2.3525703 -0.95538265 -1.951563 -2.906303 11.77553 -4.566992 -1.8918365 -7.0882764 -0.7170813 -1.3324349 2.8421032 1.9287701 2.8374217 0.30928534 -4.8326797 0.98323536 0.8114995 -10.068478 -9.27686 -2.759559 5.7893753 1.6725796 -0.27494478 -4.521949 3.3658342 -2.7693377 -6.0492034 -0.5129295 -2.3758383 0.2513038 8.823276 -4.484967 0.017081313 -3.2018049 3.7745636 9.111014 6.6560197 0.29631513 -5.9060655 -3.4106407 8.845685 -7.4286985 5.6679983 5.890728 -7.110928 2.0343192 2.5646043 1.4405736 -9.47327 0.3497389 12.917909 7.526278 -1.6255629 -5.0529685 5.381045 9.740731 -4.4960537 -3.4080095 -3.9972453 6.276516 11.21624 -7.641908 -1.8637563 0.61182445 -6.3017864 0.09297873 9.244847 -2.7310638 -17.104485 3.2795992 -4.8643694 4.2365026 7.9369035 1.4061679 -0.76246846 -8.4357 -3.8570023 0.887658 -1.3546345 -3.8974948 12.051031 -4.776129 12.028458 5.281945 -2.1453128 -5.361894 0.44863898 3.5750022 7.4100738 -3.9790258 1.5038158 -0.46488872 4.942984 1.7585905 -3.6557121 4.138784 3.5628839 -3.1733835 -10.506289 -4.597994 3.5575619 -3.6010725 -6.2531834 5.0579424 0.25570294 2.284623 4.579832 -0.6267429 1.4688234 1.8710521 -8.548646 -0.6632831 4.4291334 -3.7834873 -2.4546356 -2.9334178 2.0675774 -8.527758 3.0728066 3.7386718 -1.867567 -1.2293687 -1.6055273 -2.1460326 4.6791954 2.457599 -3.205412 6.953297 -0.45767498 -0.83285844 4.6426005 0.08325631 -0.59531605 6.170001 -1.3830653 -3.87173 2.0847654 -8.353625 -5.681345 -1.2090268 -5.847871 -2.3567293 9.554802 -4.374715 2.2476504 -7.310905 4.7078047 9.643243 3.0118172 -2.0301764 -5.0714817 -0.79001623 -3.0937395 0.9975351 0.18330973 -3.5341852 1.169299 -7.0286894 -6.2386746 -0.03898363 3.5817683 -1.6902927 4.099719 -0.2974907 -2.1320527 1.6511058 0.4413872 6.087692 4.656756 1.3527193 -4.341849 -1.7186265 2.615135 -7.0792265 2.5657587 -7.0787973 0.098526075 -7.445544 -4.9486074 5.8067675 -8.160855 0.8261633 -0.63316095 1.2663093 0.6416818 5.7820888 5.58503 -3.5081232 0.018389188 13.241309 10.505845 -1.2671567 6.0271664 5.497212 3.3309407 -1.7348367 -10.541807 -6.8940377 -6.634115 6.4725895 7.6206493 -6.882158 3.803004 0.081936926 8.494894 2.6874814 0.8270563 1.093832 7.814515 -2.552997 3.3064835 -5.287646 2.848326 -2.594608 3.5211554 4.235553	Laricitrin(1-) is the conjugate base of laricitrin arising from deprotonation of the 3-OH group; major species at pH 7.3. It is a conjugate base of a laricitrin.
445070	-0.30371127 1.5125072 -1.1295182 -5.961101 -3.5016448 -2.1783247 -2.8353882 2.05453 -2.2661328 5.314997 4.550599 -3.5113723 3.7821255 2.5473142 2.7731726 -4.024104 2.84714 -0.09438901 -7.973137 -4.104479 1.3348929 -3.2548838 -2.8000698 -6.3012133 -2.5347788 -1.2805858 2.281377 10.706204 -2.847713 -4.07627 -0.62134594 -0.62112206 1.3452466 1.1239457 6.4671326 3.2888775 -0.53108615 2.9770398 0.8606137 -0.6145711 4.017375 -2.0125356 -0.017333046 -4.7734613 -4.5141625 1.8997189 -0.18907475 1.6431377 0.1472565 4.0901556 4.234323 -2.7230752 5.20311 5.362466 3.127794 -1.6765682 -2.2092948 -1.607221 -0.63921505 -4.914335 3.1305578 -3.718106 0.6586695 6.958338 -3.1962514 2.245203 1.9384928 -2.6535637 4.4164004 -0.12281362 3.4736931 2.6798322 -6.802843 1.3310384 -1.9818592 0.17454052 -4.401105 2.3271203 2.5346854 -3.6197088 -3.8090873 0.22323497 -2.1867514 3.0527337 1.8648899 -0.079569064 0.87309754 -2.238725 4.3640785 -1.3256434 -0.88461447 1.7179072 6.09563 0.7954407 0.35092396 -0.22235866 3.3122942 0.6968093 1.9480305 -1.4863644 2.3071997 -1.0701272 -4.696547 -2.5206203 -3.0267148 3.419827 -0.7936092 -0.45010293 3.6750147 2.607111 -1.9837779 1.6294475 -6.929695 -2.3586907 -1.4580594 -3.5498724 -3.0671248 3.2131617 3.442148 7.9752054 5.3263593 1.4352779 6.5639153 2.9759367 1.0246038 -9.531238 5.5859995 5.803043 -1.4844308 5.5500436 3.1402783 -0.9523731 -6.517952 4.1391897 5.9445553 -0.8337755 -1.0014179 2.6598094 12.687207 6.293092 -5.500672 0.11682417 -0.72204536 4.544719 4.4227285 -15.257473 -2.34255 2.2172685 -9.069317 1.6993831 -3.9278326 -0.47535163 -10.075729 4.710627 3.2881882 -1.4094224 3.8802617 7.847724 10.808355 -4.2358384 -9.529514 2.5482805 -1.2569913 -6.437015 1.5310718 -0.036664113 1.6024253 6.791793 -4.8923006 1.9937291 2.92349 7.5217667 -0.6444955 2.5954728 -4.3324685 -2.0537014 7.6246576 6.864093 -4.0907226 -3.7553015 -0.39985675 -0.012668826 -5.878916 -0.51257575 5.2000966 1.5047644 -3.2558565 0.49800605 0.012132183 1.1806614 0.9136278 8.154138 2.91463 -2.1297863 1.3860649 1.485107 5.0287623 0.21809068 2.05806 3.6772873 0.51752603 0.78566563 2.8182745 3.597125 -0.80884814 -1.8621719 1.8430037 -3.3874874 1.676049 0.25941753 -4.0632205 2.4530506 0.40041384 -6.398636 2.8546634 -1.19182 2.351397 -0.709155 4.8432336 -1.3639404 0.38758492 6.1533155 -4.4763575 3.13301 -7.612299 4.1369977 -2.5424883 2.105921 -0.3431262 2.038761 1.1932399 1.4363167 -2.7024484 -3.9650357 2.2655754 0.58352345 1.68221 -3.4533174 -4.244677 -5.554453 -1.2628083 2.594785 0.1855931 -2.4009361 -1.4019015 2.9288952 -0.32859153 0.21492435 -2.7123885 5.61886 2.0232296 0.13010406 0.21246818 0.8038303 1.6397421 -2.9362926 3.2563272 -3.895814 -2.2985296 -1.8544725 -1.8998468 -7.300989 -3.15629 0.060122393 -0.38033515 4.9596214 3.0473537 3.0044925 3.2135208 -1.6396295 -3.2739856 -2.1922417 1.9710401 3.3578925 0.3175428 4.727794 -0.57183033 1.4391006 2.9463878 -0.1204515 -8.083024 7.3827944 -4.3166537 -1.4741771 4.2844167 -1.206547 -1.0880022 -0.50021327 7.3920493 5.596627 5.4669375 2.4007668 4.278551 1.7542068 -0.4724589 -4.993179 1.399098 2.5645506 2.3296676 1.6942549	Farnesol is a farnesane sesquiterpenoid that is dodeca-2,6,10-triene substituted by methyl groups at positions 3, 7 and 11 and a hydroxy group at position 1. It has a role as a plant metabolite, a fungal metabolite and an antimicrobial agent. It is a farnesane sesquiterpenoid, a primary alcohol and a polyprenol.
53359577	-5.8178005 1.4505901 0.27828997 -3.732468 -1.7822622 -8.468943 -7.31557 -3.7596476 -3.3483045 1.4546642 11.647666 -12.656822 2.0223866 16.449358 7.491673 0.010013161 3.240745 -0.3342256 -13.668679 8.77535 -4.555836 -3.1743357 1.6560687 -7.426494 -2.8218641 0.34304821 -2.0130124 12.904539 -2.4796298 -1.4875102 4.1232824 -3.9516912 2.579473 5.6206207 1.8366126 4.703636 -0.8144132 2.424349 1.0692669 -1.2377084 -0.37524074 2.3868728 -3.284974 -9.21537 2.40096 -10.24478 7.544169 -6.760407 3.6970634 8.334427 6.974846 -2.405129 2.8980792 5.3362794 1.1134418 1.7459526 -2.7309022 -2.7199724 -5.1830792 -3.7833686 -6.7628336 -4.608063 -3.461203 8.422504 1.4395037 -4.909297 2.9259784 0.1603728 1.157737 3.4639132 0.7610638 1.6304145 -2.616511 1.8908856 -2.4618945 -1.9977754 -8.4266205 11.664335 6.84181 9.516978 -1.8365575 -3.183466 -1.2452092 1.0810614 3.505616 -1.8423382 -2.025807 -4.674333 14.697651 -3.6551528 -3.6612096 -4.5625453 1.6871156 -1.408649 4.075228 4.585942 2.0679786 3.3021848 -3.0413465 -0.35818386 1.780264 -7.1595306 -6.647092 -4.536152 2.4142601 3.417995 0.43146026 -8.579136 2.5780315 3.9253213 -4.2988586 -5.403385 -9.054189 -0.9372568 6.433112 -2.2485998 3.6416256 1.6941577 1.9548509 3.7702863 5.369865 1.2386181 -3.485385 1.8598015 8.706036 -11.511221 8.110693 7.647288 -5.1113386 1.4563388 6.776702 0.49958628 -10.597066 2.4170756 8.903418 4.313405 -1.8307072 -0.4304644 6.7401514 4.837995 -7.140687 -1.8867323 -4.302719 3.2049992 10.307495 -12.237717 -1.2836999 -0.48806423 -5.7651505 3.688099 6.0898533 -3.318612 -15.857972 4.3865304 -2.9204621 4.3314486 6.0602202 1.9583337 4.2599716 -7.7911124 -7.642719 0.8838423 -1.9647642 -5.507126 10.827 -4.0201974 10.64454 7.757929 -3.6279087 -2.0794225 1.8744476 5.2079496 4.024932 -0.5694058 2.0365114 -4.3538785 6.904916 5.757426 -9.386775 -4.6342187 6.664772 0.09945286 -6.1740255 -2.435573 7.5709577 -2.5953133 -7.55543 5.7734737 1.3924496 5.375793 2.7404914 -0.92308074 1.9792688 -3.8935852 -3.0549102 -0.42997092 1.7361488 -2.810645 1.6237588 -1.9343776 3.0468671 -4.074069 3.5753284 3.2379956 0.13360761 -1.190387 -2.2745342 0.20070775 4.86031 3.6133547 -2.3854012 3.7622602 0.6483223 -0.94734776 3.197074 2.2262342 -3.7404375 7.068519 1.5825694 -2.0282123 4.590704 -9.088292 -5.9482765 0.9626703 -10.03381 -1.3537314 8.084711 -1.6568513 -2.1763368 -2.5292826 4.3533597 11.684762 -1.4969202 -6.4241285 1.0336325 1.8507928 -1.4757525 0.22767317 -0.75094515 -0.3064045 -0.79430485 -2.0053146 0.28510654 -2.0057337 2.1107435 -1.6890337 2.1894557 -2.3333745 -3.8534782 1.0969801 -1.4663095 5.8538094 5.9786034 0.8522914 -4.475137 -1.7738948 0.6875488 -4.6600647 1.0615689 -3.720972 -1.7209388 -5.5737863 -5.515025 4.977543 -5.037444 1.7148337 -2.2533052 1.6376418 0.46690455 3.7023618 1.8826885 -6.4341936 -0.048369326 7.505006 12.241618 -4.9120374 5.67197 6.3315578 3.6966636 -1.5754449 -11.012395 -5.773331 -10.6538315 9.585155 10.420888 -2.7836695 5.7544174 1.0034239 6.4958873 -1.439414 3.284874 2.4111228 9.020682 -6.973119 1.1630496 -5.15972 -2.1382465 -1.8000157 1.0246476 7.4138546	(+)-(8S,8'R)-4-hydroxy-3,3',4',5'-tetramethoxylignan is a lignan that is 2,3-diemthylbutane substituted by a 3,4,5-trimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of phenols and a member of methoxybenzenes.
132274122	-0.95471346 4.797369 -5.099197 -7.168795 -2.573754 -13.05112 -1.5631235 5.0218368 -4.7146964 6.8325896 6.452717 -11.322609 1.8008232 -1.7635009 0.6343703 -6.6377425 1.9669691 -2.2594714 -16.099792 7.896706 -10.912423 -8.679948 -3.3037226 -12.96327 -6.777376 1.2839811 4.8612943 8.294794 -9.878026 -8.851331 -1.3058492 0.002199158 2.8020043 15.071231 4.7092533 10.339224 -2.5209422 6.694802 -0.009183539 9.236131 -3.5114973 2.145075 -3.476183 0.96986103 -10.918281 -1.8414713 7.154639 -3.5108106 -5.3309402 7.8553395 8.760293 5.9270406 6.1785803 7.064637 7.678244 4.7649164 0.87538224 0.8989734 -1.4201267 -7.029549 3.979391 -9.956631 8.495805 9.320199 -9.370151 4.1620283 7.1796665 5.0728226 0.0030974448 4.965373 3.8821797 7.428351 -15.306228 -0.23964119 -6.3346305 -3.3338404 -12.674879 2.784439 7.646184 11.713405 -7.5261035 -7.123564 -2.9332392 10.119071 4.480814 -4.8582945 -1.0009245 7.8396163 12.6916275 -0.709332 -6.01266 -3.185523 -2.4321268 10.611915 -1.8785758 3.4383965 7.3298173 -3.5421104 -2.431548 5.39362 4.4578013 0.02671194 -7.8356605 -3.5746431 1.8433694 -4.019266 -6.055683 0.71783835 0.6749035 10.331253 -10.701134 -4.528702 -12.4721985 -2.6602175 2.2538526 -2.4288125 4.322345 6.5528026 0.8095491 12.039247 6.537063 -4.081497 -6.787064 -4.0374026 6.643116 -8.374121 18.357327 10.207633 -1.8592794 9.771916 11.985631 -0.3270985 -10.236122 10.828071 9.602858 -5.224905 -1.4972413 -0.6284536 15.504034 2.1496563 -8.032597 -4.6050506 0.56483185 6.9258738 16.786386 -15.737699 -7.217984 10.924355 -11.753369 1.2163482 5.557953 -5.797269 -6.105875 5.0678034 -0.14932044 1.1058131 10.093117 5.7710223 9.5676 -6.5625825 -8.719493 -1.218024 -10.82799 -4.3660197 3.2434578 -8.5919285 18.582027 9.405756 -6.0263953 -3.754612 0.41859746 5.6937203 7.8350253 1.5631118 -0.15333077 -4.501046 17.769735 14.142073 -10.510495 -11.546139 7.6810083 -1.186469 -4.932025 1.0619998 8.231725 5.0154676 -4.125465 2.082929 6.2139263 3.6541698 13.547783 6.0415587 6.280271 -3.9577157 -2.886247 -0.0093797 5.601158 1.0777091 1.9957892 -4.079269 -7.6030746 -9.644015 7.1233306 9.2149 -2.4918904 -1.0076764 4.1027737 1.30831 9.301644 5.371699 2.2051919 3.901112 3.280583 3.1650958 6.9720078 9.203847 -7.941232 2.3135405 3.9506626 0.009030864 0.22633979 -2.5247831 -8.210493 2.730626 -16.149317 -1.541699 -0.20485155 3.0663338 -4.9678173 4.815692 1.4427751 9.729976 -8.165564 -3.8184147 1.5565897 4.831545 3.9785097 -1.2386928 -2.089856 -1.743296 5.633623 -1.7460523 1.1502922 -2.0295515 -0.23195538 -2.5665936 4.383211 -5.0021477 -5.5440383 3.7737994 8.590782 7.634189 2.4861042 5.316315 -8.324346 2.2279265 6.74395 -6.7528806 3.6631527 -1.6704676 0.19180758 -7.6336603 -4.736023 -0.27602565 0.43089768 -2.0567439 4.2608185 7.9980145 7.601162 -0.05881618 -3.3739345 -0.5277314 5.135338 8.593005 11.52599 -6.9370675 -1.9855888 0.30076718 -1.1048077 -1.4084935 -11.160058 -1.7586758 -3.801737 4.2626195 11.66083 -5.301947 4.8512106 1.8698446 6.6589775 -0.54767084 16.587996 -7.1440663 9.793954 -6.2637305 -3.4709134 -13.77614 -0.14418983 6.8291135 8.017285 3.133579	Aztreonyl-L-lysine is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of aztreonam by the epsilon-amino group of the L-lysine molecule. It contains an aztreonyl group. It derives from an aztreonam.
51351753	7.137716 22.048086 4.9552402 -8.369056 7.361667 -25.440342 -4.0221577 16.567822 2.4155128 15.166722 17.933044 -16.627174 0.6524642 8.123229 5.7115917 -9.346152 7.935867 2.1036043 -36.50047 14.124212 -20.295546 -18.310778 -18.311491 -21.058918 -17.428679 10.0111885 4.3708863 21.630707 -9.466583 -15.810341 0.23885423 -1.9667962 2.9172091 17.678696 22.927948 10.439981 2.0471187 23.987803 -0.30185923 5.9010706 -12.540402 -3.3563306 -5.3948717 -8.4101515 -22.699911 0.5339567 6.655223 1.1494412 -2.7388675 11.938574 22.954653 1.5855567 14.693393 13.630279 19.432777 -8.391418 2.6596894 -1.0951228 -7.622252 -14.779705 3.8666658 -16.672989 10.975259 22.330002 -2.3983026 -0.53153175 5.189486 1.2345083 6.788631 1.5020703 1.094444 6.1588726 -22.437449 11.115745 -1.0079696 3.7852004 -18.091423 12.527907 6.4506607 6.5381565 -10.65151 -9.308436 0.12605727 12.96676 2.6901991 -2.7470422 12.791602 6.7472916 21.088102 -13.760407 -3.1240206 0.8958242 10.859031 2.7781649 -6.228233 -1.2573432 14.500528 -2.6378486 8.129297 6.1294985 12.373455 10.539059 -13.920522 -1.858815 -4.8029966 0.2400373 2.3398895 0.77684885 9.304286 25.506197 -19.437897 -1.7944406 -15.995894 -4.2014346 13.338521 -2.7342818 -4.7112656 4.392382 15.919001 17.548326 22.401024 0.17520109 -26.016365 -0.4429041 13.836647 -28.548391 31.194752 19.679596 -4.3373528 23.966976 17.954403 -2.7409017 -19.308329 20.7401 29.545668 -1.1938449 9.986732 1.2920927 31.974037 16.813095 -3.8744693 -4.639109 5.163157 18.349241 31.34003 -29.049782 -9.3457575 30.550661 -27.266544 4.1952114 16.67346 -0.21765277 -26.719505 5.4314885 -9.797494 7.3581147 20.978718 24.78333 30.109428 -12.6896305 -18.472523 2.8287623 -24.170694 -12.369856 12.145762 -10.01259 31.620516 16.296373 -17.24025 0.8016605 7.9415646 15.43581 11.826936 -5.5295477 0.6428081 -5.884844 29.895779 10.796161 -7.005927 -8.255004 1.8646777 -1.6951311 -8.465668 -1.4553628 18.733337 3.6224282 -3.0825875 -4.949304 4.9600887 1.9210404 16.087914 16.768703 2.709501 -5.5389113 -4.2457027 9.5055685 3.959588 -0.7275924 0.11586407 -0.9577159 -9.887697 -10.4413185 13.630616 16.280115 3.8505807 -0.14215289 2.8173943 -4.6457305 12.056567 12.500068 2.4679575 4.906911 3.732944 -1.1658995 2.3382862 11.026989 -7.914101 6.6396337 16.137526 -3.373724 -5.5050635 -5.0429235 -10.477759 10.234691 -24.310207 -8.318811 -8.819767 1.1780256 -1.2733424 1.1083406 0.59281635 12.944974 -8.637401 -7.2282166 -0.5005115 1.9912084 22.373058 -4.3357277 -6.131189 -5.7714524 4.862663 -1.2365165 0.0443794 -6.0666485 12.534835 -0.07263357 1.9380414 -9.86985 -5.9400387 3.2779064 17.272825 7.533297 4.5105953 1.8327284 -1.186348 6.172506 7.8208337 -23.150635 -9.268925 -5.31802 -2.2291775 -11.750801 -5.989982 -4.8308425 8.319322 -3.754312 10.2698765 -0.312172 12.606809 -7.679143 -2.8039181 4.134076 12.890536 -1.2850146 20.887781 11.297094 -5.1717725 -13.977999 3.8719301 -0.46397567 -1.3090826 -5.4871244 -9.670013 0.239279 15.789091 -7.0409846 0.8194897 -7.3777523 12.020018 -1.8762984 17.158537 -3.4571512 17.006105 -5.6895847 4.6316576 -19.12854 0.2328277 8.500456 7.8881683 9.080139	Cis-tetradec-3-enoyl-CoA is a tetradecenoyl-CoA having cis-tetradec-3-enoyl as the S-acyl group. It is a tetradecenoyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a cis-tetradec-3-enoyl-CoA(4-).
122198192	-3.9161086 5.32089 1.7573261 -2.5504518 -2.8595493 -19.662825 -4.367927 3.4789925 6.3915877 5.4399014 9.099698 -12.717815 -3.2832642 17.03051 10.262518 -1.8056053 12.717474 -3.537278 -26.999605 12.660893 -7.8183646 -13.0143 -2.284606 -12.482332 -5.551471 0.04953915 0.11534873 16.156027 -4.5999155 -6.261031 0.42230132 -0.95574117 7.796012 11.247991 9.560794 6.917519 -0.80483794 9.697345 3.0213258 1.3762898 -6.7078385 5.370095 -3.1967857 -9.453425 0.7749094 -4.29185 9.922455 -3.3519793 1.9571059 17.521532 11.629085 -1.5455961 9.165171 6.6895547 7.4233375 5.2788057 -6.833652 -1.3722185 -5.7077446 -4.102732 -0.63993436 -9.83346 -2.558499 8.40578 -2.9639673 -2.6394064 4.2610464 4.3306684 1.0238564 2.3128006 4.387857 1.3006034 -7.763275 6.4626026 -2.580878 -6.9784293 -16.857927 18.902966 9.275292 10.395805 -4.2379227 -9.293865 -1.3871653 2.2329044 5.8242764 -2.701792 1.8355482 0.9645829 16.985342 -7.1573415 -3.7040536 -7.0346403 1.6243426 2.8683233 2.909738 -0.29994825 7.9851103 1.2801766 -1.9933834 -0.60279644 4.0674887 -8.298612 -13.116674 -3.3377242 6.3544893 4.750505 -1.0755502 -5.3044224 5.2190394 4.8744698 -9.112951 0.38797474 -6.578998 -3.4483793 12.905422 -6.818639 -1.408748 1.7602316 8.388443 11.060148 10.584805 1.7699442 -10.874678 -6.099491 10.17612 -19.449238 14.92366 11.020934 -12.57278 9.569992 5.331984 2.0747547 -15.631636 8.958581 22.996126 9.640926 1.0437665 -2.5525067 14.374056 15.351257 -10.941062 -3.016867 -1.9839077 9.32041 24.216076 -16.085495 -6.2625465 8.9015465 -12.320152 3.4228528 13.946403 -4.352316 -22.534866 6.1773567 -6.264415 9.267393 15.438082 7.2994347 13.706007 -11.390884 -15.354176 2.601502 -7.4460483 -6.4660773 12.926085 -5.563583 28.227716 13.272784 -9.214208 -3.1079109 7.448639 10.461353 10.936477 -1.9824232 1.949014 -1.7568083 14.832405 10.250306 -8.603563 2.2117505 2.8339505 -2.8306227 -15.780872 -3.204564 6.4171925 -4.048919 -7.3962593 2.552154 0.74356896 1.7854619 10.143725 2.4179134 4.639512 2.782257 -4.916985 4.505342 6.723939 -2.2043726 -0.6234362 -1.1772074 -1.5735234 -9.486988 6.3309264 10.542125 -0.44102672 -1.4742365 -2.934925 -1.0350478 5.329669 7.265263 -1.0541555 5.8641753 -2.3744512 -2.7329245 4.413969 5.9480133 -5.321611 5.448906 4.769243 -5.793946 2.0938792 -8.784074 -8.5724 4.2450852 -12.562541 -7.66778 4.64782 1.1730299 4.593994 -4.8910055 7.569364 13.302502 2.191604 -3.9558377 -5.9428997 1.419054 6.0606203 -0.00022078305 -8.580355 -6.362273 -0.3527153 -6.328487 -5.63356 -1.2684308 6.680468 -1.3823137 5.6535664 -4.3402987 -6.402534 0.343794 4.038582 9.68919 2.9997911 2.8143752 -3.0675745 2.8158884 3.842516 -14.943751 -1.1394206 -4.977063 -4.1802907 -8.958591 -4.650377 3.7757678 -6.482937 -2.0140953 2.1327953 0.98498607 5.171037 4.544604 4.4105663 -3.6265774 2.9910452 14.144811 19.86121 4.704794 1.6946944 1.1668408 4.898501 -0.50632703 -13.665763 -8.973557 -9.617519 5.7650676 11.721674 -10.383215 2.8551562 -4.3197823 15.641428 4.4474716 6.675479 -1.688157 19.773006 -5.2125893 4.7979493 -13.508307 1.0492334 -1.4535654 9.24274 9.351547	Viscumneoside IV is a viscumneoside that is rhamnacine (3',7-dimethylquercetin) in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucoside and in which the hydroxy group at position 6 of the glucosyl moiety has been acylated by formal condensatio with the pro-R carboxy group of 3-hydroxy-3-methylglutaric acid. It has a role as a plant metabolite. It is a viscumneoside, a glycosyloxyflavone, a dicarboxylic acid monoester, a tertiary alcohol and a beta-D-glucoside. It derives from a 3-hydroxy-3-methylglutaric acid and a rhamnacene.
91845040	-2.487896 9.014565 3.2324927 -2.256096 -1.7965658 -15.292631 -0.44649982 -0.2831607 6.9566784 1.9168622 -0.15403906 -3.9668117 -8.164816 5.172619 2.1937087 -0.4516298 2.9533336 -4.6690583 -19.596079 8.974845 -6.024406 -10.834701 -8.384269 -5.0132227 -6.1261435 3.3639054 2.0238132 5.1262674 1.1902268 -4.556057 3.4561703 -3.9162283 0.56642056 6.486228 13.112282 0.9389991 -3.8847454 8.085479 -0.5265234 -0.074086495 -8.689437 1.8277867 -1.7182449 -0.53432286 -3.2186184 -0.96529615 -1.3663312 6.2590556 -2.5863936 16.230263 5.1696763 -1.6752194 6.5942655 0.50275314 8.708576 1.0146174 -0.7228263 8.585175 -2.6817164 -2.1333597 2.5272624 -6.9620605 2.660439 7.0492067 -3.7366917 -1.5308342 5.80328 3.3349862 -1.014753 -4.256789 -0.13061911 4.9275517 -5.465776 2.3450394 -0.39812946 -3.530591 -10.331257 9.1820545 0.08138111 2.7998216 -7.688422 -5.204527 -2.074294 2.0873766 5.154697 -2.9621358 8.082669 3.154586 8.620851 -2.2063136 -0.40144002 -3.1881201 -1.4640127 1.0467865 -0.22633985 -0.76236403 4.311812 2.3151186 -0.62355214 -1.8293761 7.5661197 -0.99549866 -9.914818 -2.276431 7.8998113 2.3143187 -1.9421264 5.6050997 1.0062306 2.040871 -4.9671893 2.1691103 2.3319836 -2.14029 11.360328 -6.7631035 -6.2265644 4.085739 8.151154 5.031876 5.410252 3.829484 -10.827968 -2.8708057 3.8611917 -12.85214 10.40146 8.358669 -9.756457 4.5626426 0.2966712 3.2239246 -9.009422 10.725836 16.687286 1.5765162 2.701155 -1.8393247 12.730653 8.396414 -6.3931847 -0.80412304 3.8889894 4.6201096 15.843657 -7.2988925 -4.584935 11.119629 -8.358386 0.96436393 5.6966834 3.5103226 -8.160108 2.9271593 0.2741312 4.608908 14.636622 8.469173 12.913917 -4.085218 -11.589049 0.19895843 -5.8024673 -1.0299768 4.405968 -1.1776145 20.317173 2.647715 -5.756115 1.3872094 4.680559 7.498842 5.6632967 -3.1089547 -3.4219818 2.2815049 11.434063 10.957938 -3.8307436 -1.5011507 -8.283914 -0.65567124 -8.7457905 1.2399422 2.1231756 -2.274373 3.8472257 -4.2570314 4.744361 1.1445698 4.9285674 5.432015 1.2631614 5.1395345 1.3502886 5.915468 3.6206164 1.9809659 1.7828162 0.8543601 2.0330777 0.36902234 5.2996807 9.622159 5.73837 -1.2191195 -1.8773454 -1.6838381 -0.4695341 4.8652377 4.1850224 -1.027219 -5.5913525 -1.7099142 -3.8558912 5.9632363 -1.6986774 0.98239386 4.8422594 -4.851395 -0.88073343 -1.3661658 0.5814443 9.438172 -6.025426 -7.613241 -6.3993974 3.6460624 1.4577761 3.7131464 0.7844912 2.5388224 2.248929 1.0337051 0.77994394 -1.4406618 8.167971 1.2844439 -10.738488 -5.9931297 -2.975346 -2.4145796 -1.1588023 -1.4118841 9.946967 1.747951 -0.32721236 -4.9864244 -2.38006 -0.8511279 4.751919 3.3946934 -4.4546175 5.442867 5.6126304 4.1539555 1.3313525 -11.184185 -4.7388873 4.219242 -5.0690417 -4.5817437 3.510402 0.45291463 2.2042542 -2.7679088 5.7878814 2.3467367 7.309702 -2.4708545 1.5327138 0.8271656 -2.915671 -1.035403 12.53141 13.367564 -1.0047609 -5.6393266 4.6607127 4.394002 0.5595331 -0.81255347 2.164578 1.1408836 9.156402 -5.8874073 -7.001105 -1.5219269 9.806212 2.5190332 2.6863337 -5.4638214 14.582076 -3.9314272 1.6854354 -12.448331 -2.754977 -4.2868667 6.4406247 3.6470838	Beta-D-Galf-(1->3)-D-Galf is a glycosylgalactose consisting of beta-D-galactofuranose and D-galactofuranose residues joined in sequence by a (1->3) glycosidic bond It derives from a D-galactofuranose and a beta-D-galactofuranose.
70680342	-6.0074344 7.4818873 4.5362544 -1.7223116 0.78986037 -25.994349 3.7662401 -0.58682406 15.080957 7.0105386 0.7620325 -6.101123 -10.721336 3.7321343 5.8436356 -3.4649642 6.6604114 -13.206955 -29.427485 14.258536 -7.5895987 -22.52155 -15.750847 -7.5528097 -10.188617 2.2587774 5.8688745 8.453265 1.7508177 -10.296256 3.6107314 -3.6618195 4.401543 12.298361 20.166443 2.737407 -6.868478 13.9230795 4.9425597 1.5273595 -12.756637 7.484782 -1.4154258 1.5527879 -5.3556952 -0.6038558 -0.7182805 9.723252 -2.202494 28.019817 10.791333 -4.0480785 14.09386 4.2434177 21.538439 -0.7184938 -4.2557693 14.3776245 -4.131396 -3.9474916 7.824777 -9.244825 3.8177738 6.659348 -10.227901 2.1978211 8.211705 4.463378 -0.329945 -8.829616 2.199037 6.2813506 -17.617836 4.5375905 -1.419279 -8.581097 -24.382029 13.05811 0.10619864 3.283272 -15.771582 -10.764451 -8.747693 4.923328 8.789353 -5.0919013 11.51457 3.7669673 12.351473 -3.5642984 -2.9384282 1.2604122 0.51196194 8.752616 -3.9088926 -4.5286613 13.403065 2.7874532 -0.6905367 -5.0210013 13.600196 -1.0123255 -19.091858 -1.7259169 10.611073 3.6175137 -4.2106147 0.6553792 2.4739592 9.580628 -11.315056 6.9369745 2.0959952 -1.7940301 18.867228 -12.969078 -4.5966096 9.077699 13.031304 11.387641 11.129687 4.109134 -13.673854 -5.44354 10.965322 -24.960197 23.659906 12.245346 -15.664516 12.677696 1.1728772 8.628807 -19.831741 24.211256 27.382532 4.389266 5.153852 -4.604855 25.39797 18.645924 -9.085476 -1.1705956 3.719152 7.8721867 29.803667 -13.828327 -9.663075 23.104223 -16.991472 1.6914794 9.874056 5.230144 -14.284774 7.248757 1.7598062 5.424051 24.48574 13.710309 28.138021 -6.3990993 -26.722906 0.45939076 -13.705537 -2.1569881 8.319402 -4.5183125 35.479515 12.1777725 -17.168858 0.82856417 10.92774 15.301209 12.238661 -1.6116433 -4.2673407 -0.9098206 21.540064 20.497986 -5.62122 -4.5261807 -12.570845 2.4961164 -13.467454 1.716709 1.865607 -3.6089191 1.6626942 -9.615173 4.915826 -0.3757694 10.867242 6.845805 4.657663 7.528345 1.3626395 9.210332 3.4479473 2.2802086 3.6545177 3.292746 -1.5614235 -3.697487 6.791519 18.159016 5.3068013 -1.64536 -0.36373556 0.6624045 -0.4581889 9.469559 2.7532094 -3.7241771 -8.222659 -4.303765 -5.810461 12.50074 -4.825204 -0.81613225 7.3220887 -6.1638684 -1.7473425 2.6672022 -4.2230477 13.238286 -6.4989367 -10.935245 -12.650192 6.101974 3.4718537 8.598538 -1.2573471 2.9526868 0.88131183 0.46719745 -2.1681242 3.0100691 12.243468 -1.4569778 -18.81734 -8.609723 -2.4601285 0.13560216 -0.23605737 -5.4185324 10.465915 2.1260936 2.8075612 -9.212433 -4.6832414 -2.1813703 5.574126 5.1732965 -7.1436257 7.80216 6.3566236 10.340381 1.3012099 -18.583815 -7.5356674 3.9927156 -7.3991594 -9.441698 2.254293 -2.809337 2.5200374 -4.708469 9.020233 9.335078 15.09174 -4.6268353 1.1958623 0.58146155 3.7393801 2.9764247 19.19872 17.75339 -3.5369766 -8.660967 10.750735 9.815748 -2.0613356 -1.5743372 4.995825 1.137613 13.249445 -12.465936 -6.5639396 -3.5567706 15.93093 4.20616 10.836266 -10.097317 23.774807 -3.2341158 5.492959 -22.69199 -4.3540745 -3.945773 12.04361 6.2886167	Beta-D-GlcpNAc-(1->4)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc is a branched amino trisaccharide comprised of two N-acetyl-beta-D-glucosamine residues linked (1->4) and (1->6) to N-acetyl-alpha-D-galactosamine. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
25244827	-0.44757497 2.4483721 3.6405745 -9.564514 -4.225863 -13.630885 3.1516597 8.14824 -7.1674895 10.753666 4.8615074 -7.0506487 2.5285125 -9.550868 -1.6017593 -7.920416 1.4782414 -1.0614604 -10.028482 3.6646457 -13.180157 -12.831641 -6.0368743 -16.867455 -4.582862 9.742898 7.538711 9.953311 -4.759838 -13.067808 -4.729822 -7.1881924 -0.69628346 11.209223 6.4156756 6.8005786 -3.4419491 14.489743 1.3180051 17.566109 -4.7263603 -7.2326403 -1.0946295 -2.004862 -11.141015 4.6989694 -0.1272412 1.7445238 -7.2214375 8.311834 10.966737 1.7661469 7.2906837 9.349889 12.14424 0.6422461 6.07993 -0.04636628 -1.7164013 -3.991288 -0.21647575 -6.228969 8.023858 8.118731 -4.3776393 5.869278 6.210319 0.18629241 3.548526 -1.5861474 3.872399 6.7317705 -15.267402 3.0338874 -8.4308 -2.950381 -4.961157 -2.409991 4.486553 2.9960105 -10.912749 -7.275997 -4.5898857 5.364064 9.009795 -3.8356214 2.986718 12.523573 6.2042575 3.170857 0.5723095 6.842142 -1.2747788 6.625618 -6.239663 2.2715535 3.7446406 -3.3714876 0.4585359 3.4719489 6.685691 2.115784 -6.940598 -5.5025845 -5.4099913 -1.9575001 -3.8066955 1.2780423 1.6536009 13.58704 -10.021593 -1.4596319 -12.983112 -0.7400812 1.6995809 -1.9106953 1.996932 6.665056 2.682655 10.462606 9.844206 -0.688941 -6.1343412 -4.8719573 3.366116 -14.277564 14.940493 15.0400305 0.28949666 10.149267 17.448763 -3.9260688 -13.399429 12.430096 10.575642 0.1797144 1.3125575 -0.82256806 23.449629 -1.6468028 -8.749771 -2.1078527 2.5094361 11.849667 12.885443 -18.275211 -1.0841832 9.013604 -7.572542 1.6709101 1.4814308 -4.05878 -9.776673 3.3817425 -2.6464317 -1.5979748 12.908245 5.4402776 15.091019 -2.1984236 -16.805704 3.5532196 -8.707853 -11.115225 2.7753048 -8.630939 14.399307 12.893985 -11.212094 5.747653 2.2123451 9.413215 2.1696157 6.4562855 0.88277763 -8.811752 19.13228 15.8073 -15.50528 -15.738139 11.251751 -2.073452 -10.793325 6.9274645 6.023411 1.6329393 -9.046698 8.252779 3.8271751 8.033156 13.292988 14.941813 2.9110367 -1.5801135 -3.7582464 3.8786724 8.202215 6.6794224 1.8581461 -0.93389434 -11.376766 -6.7244205 6.0747414 10.134872 -3.071745 -8.743145 8.605082 6.247322 2.4305246 7.0344157 0.11245181 3.2001941 5.8929367 -4.7018323 9.298174 2.5370388 -15.723118 -1.592966 8.8336315 1.4581581 -0.20633766 5.8835287 -9.21034 8.110505 -19.352707 -2.33702 -0.95392764 7.2262487 -7.0088625 3.984394 2.8043013 4.9906244 -13.125074 -4.9241543 4.7443314 5.9009304 8.538503 -3.69349 -3.706744 1.9010222 5.9908266 4.283254 -2.104086 -4.6124 3.415853 -4.7937756 2.5084603 0.5002393 -8.921174 4.4624724 13.410209 3.663272 -0.68256265 9.822432 -5.8743987 -2.7935698 10.708849 -8.108202 0.46233866 -2.185427 5.004948 -8.868361 1.8069162 -2.808422 3.8776355 3.7883208 5.982775 0.8331113 13.185638 -5.116021 -5.912951 2.104679 10.347665 9.791368 11.214739 1.2354974 -5.3392663 -3.2905068 -2.8414035 -4.8005376 -12.015533 -0.18427765 -5.668202 -4.710747 10.59393 -1.7049359 4.265113 -1.0407891 7.4283457 2.6930952 19.755337 -1.7703546 8.828457 -5.4478927 -2.6559575 -13.926556 4.4820857 5.5087576 16.967396 3.7365823	Aerobactinate(3-) is a tricarboxylate arising from deprotonation of the three carboxylic acid groups of aerobactin; major species at pH 7.3. It is a conjugate base of an aerobactin.
45259182	1.2672827 1.4305887 -0.37535593 -8.948133 -3.1546595 -6.744457 0.10051128 4.532555 -4.278098 2.9188704 2.2628512 -11.878887 0.5610978 -0.49044743 -2.65879 -4.6150703 -3.497518 -1.4546192 -5.5996766 1.5175741 -8.820444 -5.166015 -4.0060325 -9.48156 -4.6422076 2.97867 2.8354146 10.299832 -5.508573 -5.659174 -0.29446548 -4.7644925 -3.1352248 6.2099943 7.7050056 5.28717 -3.5849872 4.686382 -4.237165 7.535354 -0.21037816 -4.7560806 -0.98194945 -2.9440582 -9.564437 -0.6259453 -0.48493493 2.8179228 -0.39483273 6.327909 5.942678 0.42986628 2.4901643 4.564049 4.1533966 -3.3397624 3.08103 -1.2714639 0.069201544 -2.7690375 -2.6326127 -9.386596 4.502454 10.268587 -0.47273842 4.244761 4.33457 1.1771351 1.8741734 -0.98524076 0.16934076 4.329245 -8.657106 0.8380354 -4.4220734 -1.5238837 -4.4444985 4.757094 1.6974188 5.158515 -6.489476 0.69589996 -1.323525 5.331866 3.2288554 -4.6603847 3.2238846 2.1840105 10.875793 -1.458791 -0.8358501 2.1954458 1.0731959 0.08701822 -1.071202 4.5632267 -0.7488822 1.5155208 -1.6953809 3.884233 2.9891195 2.5183985 -3.7955713 -2.624034 -4.553042 1.4062817 -4.256866 1.0122113 -1.0340713 7.215497 -4.028657 -2.4609585 -8.304615 0.5306921 0.4478349 -1.3268592 1.5045713 4.2077684 4.0017467 8.277723 6.3525496 3.054061 -4.015047 1.5574578 -1.1414855 -8.541307 8.79822 10.674475 -1.4447259 0.15518488 12.298333 -3.9890234 -7.3242006 3.7024992 2.974329 -2.0917797 -0.189603 3.1862977 13.217945 -2.5223258 -5.5388465 -0.11658787 -1.5955738 5.528438 6.2660866 -13.371189 -2.215039 4.1960096 -3.903627 0.74024844 -1.7960968 -2.425259 -8.96199 4.5619483 1.6953413 -2.6045709 4.0808215 5.960964 7.033518 -0.008163833 -6.693323 2.5115712 -2.0324473 -8.440037 0.4211642 -2.7147217 5.7440248 5.9438376 -5.003139 1.470998 -0.4227351 9.033872 -2.1946518 2.634443 -3.2258358 -5.6034226 8.498308 8.413171 -10.086733 -14.931662 4.949844 0.6752396 -3.4741774 2.7053149 5.2475657 3.4244235 -3.5561578 4.139285 3.8190114 9.241022 3.7103899 11.335395 -2.1790466 -4.146578 -1.3075017 -1.0536648 2.3109977 4.453696 2.5950136 1.0672343 -4.7301755 0.6528203 3.455245 6.703526 -0.57176286 -4.701185 3.660998 0.20396268 4.1958447 2.650979 -0.58864564 -2.9506145 -1.8432109 -4.174018 -0.80710024 0.39512742 -3.9782205 -0.082097866 5.861269 -0.82500255 -2.2427473 2.3521776 -5.22164 2.4723613 -13.997064 1.3632721 -3.6761422 3.1478791 -6.236492 6.815009 2.0959804 2.9095285 -5.660851 -4.623051 6.346281 -1.219942 6.514577 -1.7733817 -1.3864976 -0.7670107 -2.567047 2.1884704 2.6621993 -2.2085617 3.4956782 0.7428336 -1.6939211 -1.3053362 -5.002362 0.68161166 5.188024 0.77455264 0.19388118 3.555862 -1.6117029 -1.6059345 3.8929253 -2.308767 -1.2429487 1.458748 1.7278116 -3.1444511 -1.6178788 -0.61310005 4.3995137 4.7015553 2.2225559 -0.34880298 4.804692 -3.060032 -1.3083203 -5.2792554 0.90253687 2.9132657 5.837193 1.7575212 1.9840035 1.2051169 1.4127592 -3.4576752 -7.4632397 1.878644 -2.0617442 0.8733776 6.733891 1.1048372 -2.4919815 -0.29826844 4.167791 2.685537 8.780519 3.8278003 4.9126563 -6.206021 -3.1523914 -10.487059 0.7944669 0.4700706 2.4581094 3.8558056	2-oxophytanate is conjugate base of 2-oxophytanic acid. It is a 2-oxo monocarboxylic acid anion and a long-chain fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a 2-oxophytanic acid.
40454626	-0.9640625 3.6429102 -0.3200355 -3.468714 -0.63228136 -6.395255 -3.6011803 2.0794528 -4.391197 2.164495 3.5285847 -3.2033324 0.55354977 -1.4563224 -0.2143342 -3.1150575 -0.78354615 -0.38323227 -4.3582277 2.3701584 -4.269423 -1.8060137 -0.8576116 -4.127673 -0.21255706 0.010029957 0.962238 2.4933028 -1.302589 -4.5383554 -1.8632979 -3.3366673 0.9640326 2.4615452 0.35354182 2.28518 0.5209571 1.5659626 0.5228616 4.3610454 -3.5758371 1.2851547 1.0930324 -0.7270626 -3.7688074 -1.0505064 2.3261166 -0.6409306 -2.7485118 1.8743224 5.1702023 1.2400404 1.0138378 1.599941 -0.036054075 -0.24355018 0.5526709 -1.9818324 -3.1913438 -0.25159913 0.39111885 0.44162714 1.4305456 0.4467633 -2.0898044 3.508025 1.0231503 0.6677096 -0.6170943 1.0254447 0.8572902 4.698395 -4.164909 -0.55083126 -3.0440962 -1.0234631 -2.604971 0.7318554 0.87169296 5.128429 -1.2401417 -3.786054 -1.4391469 1.5803301 0.2771446 -2.544211 0.32446226 0.8800287 2.6200156 1.5917838 -1.2970186 -2.6208742 -1.944573 3.3027093 -1.3956506 0.9072677 -0.21309963 -1.2254324 -5.013564 -0.42331067 0.7512549 -0.8485929 -3.0204892 -2.7289758 1.1890996 -1.3734417 -0.4406509 -2.6403108 0.09931857 1.5442581 -1.3032529 -4.0572696 -3.5912995 0.04737238 3.9799678 -2.180428 3.7358851 1.2626004 0.4453441 2.5222263 0.5874478 -1.8846008 -3.1869307 -1.1988385 3.4187531 -3.811362 4.0907626 5.1798615 1.1911322 -0.32593 4.905466 0.4172259 -4.6767235 3.2217984 2.7424066 0.6293415 -2.2939966 -3.1552942 2.7839534 0.5796152 -0.514447 -1.379585 0.95757866 3.4873564 7.2837687 -4.0869474 -0.2777715 2.1608174 -2.877745 0.6254967 4.0864882 -2.4747732 -5.125835 0.27920637 0.3120185 -0.25889793 3.2446373 -0.6129654 1.3166001 -4.0363107 -3.1953511 -0.79792476 -1.6898193 -3.0664744 1.9388145 -3.8039002 7.4972234 2.4019668 -3.042148 -1.8117499 -1.9597871 -0.09684312 3.4134848 0.44316536 2.6006007 -3.3835223 3.9548614 2.0337858 -4.1909604 -4.47775 5.6149178 -0.3810343 -3.3496892 0.94218844 2.0030699 0.8125798 -4.667767 1.3576597 0.4173728 1.4515989 6.0234046 1.0233486 0.59333277 -2.317908 -4.9228945 -0.2726805 3.7172356 1.5394249 0.14604686 -1.1013671 -2.5504785 -5.0233173 1.297226 3.5646064 -0.097077206 -0.9051292 2.6027784 0.80402094 3.772731 2.9833572 0.17635141 2.5372546 0.104864836 0.74484557 3.7512903 1.3460017 -4.23833 0.4756984 0.5764441 -0.3867948 2.0512202 -2.6146955 -3.9168737 -0.7458682 -6.132011 0.69830245 2.2317874 -1.0634797 -3.058093 0.8525207 0.22157739 4.825694 -1.8540583 -0.7712147 0.11024554 1.0426844 0.35334072 -0.9598673 0.47344017 -0.29678905 2.226809 -0.84584033 -2.1629674 -0.38876966 -0.23399368 -3.1584966 1.1208625 0.6517638 -3.226642 1.9498727 3.3434649 3.8381267 0.6735659 1.2348051 -2.8027096 1.5535932 3.5747168 -2.871009 1.6216211 -2.8446085 -0.19319929 -2.527572 -1.9034383 0.7508594 -1.9629438 -0.45443803 -0.95085704 2.8232958 2.7990873 0.47796732 -0.52274 -0.30950022 2.5858836 4.8726554 5.378632 -2.7370174 1.9650337 2.0322392 -1.8818506 -0.40350562 -3.9406433 -3.9428113 -2.6542146 2.239864 3.1007016 -1.0875226 2.555259 -0.011230946 2.0089846 -1.8139949 5.2730737 -0.15548879 3.0552433 -2.5896 0.12963544 -3.4654236 0.25080544 0.73878527 2.3012075 2.5906808	N-carbamoyl-D-phenylglycine(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of N-carbamoyl-D-phenylglycine. The major microspecies species at pH 7.3. It derives from a D-alpha-phenylglycine. It is a conjugate base of a N-carbamoyl-D-phenylglycine.
71297467	-13.707897 24.349165 14.47169 -4.173197 2.6217866 -74.29888 9.9119425 -0.9210788 44.15477 18.479084 0.954702 -17.531599 -33.91457 17.279604 19.127874 -12.298716 19.587093 -35.641598 -86.859665 42.664276 -22.088226 -59.11278 -44.25462 -20.168978 -31.640602 6.8855443 13.494062 24.424313 5.011496 -25.354847 10.093382 -9.320162 11.439332 34.032402 61.036995 2.960665 -20.00543 40.362648 11.352228 1.8401624 -38.705376 18.676628 -6.431368 4.0712824 -12.952745 -1.1170952 -3.6153111 28.463703 -5.1362495 80.24624 29.305557 -12.435279 39.714798 10.164673 60.106762 -1.3874272 -13.682785 39.225475 -14.288536 -10.457892 19.051594 -27.031813 6.632951 20.285925 -26.26802 2.6580055 20.420992 13.407759 -0.826998 -26.463974 3.5212955 17.658504 -44.869118 15.220598 -2.702611 -25.37935 -68.49495 40.386948 -1.3884151 9.742445 -40.779068 -28.331125 -22.92639 12.591211 24.15973 -11.740379 33.353584 11.255806 33.43902 -11.708443 -6.386959 2.0878708 -0.4677213 19.064346 -9.739819 -17.532078 34.841343 9.296237 -0.53355503 -14.053081 38.624226 -2.914742 -53.53508 -3.4797366 31.370426 13.639147 -8.570106 2.130119 6.6234746 24.18031 -29.859901 22.784565 10.353225 -5.9763045 55.147957 -36.327396 -15.541824 22.862658 38.296097 32.219185 34.244503 13.574896 -41.633873 -14.094003 29.615862 -74.299034 65.54894 32.44539 -45.42294 33.01327 1.925746 19.368881 -52.368473 67.98593 79.117096 15.663341 16.866196 -13.624372 65.53311 52.984222 -30.251007 -2.538179 12.3721895 20.299532 85.201065 -35.371143 -27.82835 64.95399 -48.562027 7.1018443 30.521029 16.4585 -37.946194 17.646976 2.5357833 19.212885 70.2634 40.301132 78.609055 -16.35142 -74.00837 1.5872567 -37.07719 -3.3029766 23.805328 -11.542851 104.24936 32.046265 -46.610603 1.0706599 30.517555 42.830505 33.5043 -7.5052714 -12.850177 -1.1581922 55.98893 53.800392 -14.190696 -11.839431 -38.625977 9.001497 -37.095036 3.188371 4.68831 -12.02816 7.846759 -29.182863 14.821821 -1.9242196 27.14117 19.82349 11.07395 24.562649 3.247364 26.950144 8.150477 4.2696853 9.322701 10.274478 -0.15556598 -8.498163 20.41615 52.943325 18.510595 -4.541393 -5.5115933 2.6264734 -2.5055265 29.695387 6.901394 -11.589012 -26.612854 -14.918077 -18.328934 33.935234 -11.083594 -1.3719546 19.603746 -19.8385 -7.467732 2.6817553 -6.9355507 37.001072 -17.604443 -33.79084 -36.88061 15.876113 13.75743 23.48177 -2.5266988 9.658976 6.7332754 2.355879 -6.7506366 7.792933 38.53798 -4.3363705 -54.655373 -24.112986 -8.394873 -1.2922112 0.7539391 -13.899112 30.521675 7.8736124 7.2548184 -27.197283 -12.017992 -6.5060377 14.329934 13.30439 -22.394278 20.88849 21.034294 30.187496 1.6778909 -55.101334 -22.792728 12.718149 -23.830667 -27.182625 8.754193 -7.714727 8.306643 -15.742243 25.661356 25.54642 41.83312 -11.896374 4.3307867 1.7545367 8.142486 6.201001 57.60796 51.52296 -8.699305 -25.809673 29.822262 26.636097 -1.902478 -7.7206664 11.382609 2.836887 38.38648 -35.297752 -20.641602 -12.186111 46.385708 11.646917 25.870258 -25.330223 66.63721 -7.5150604 17.584732 -60.920982 -11.889437 -12.957712 33.723152 15.918334	Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{beta-D-GlcpNAc-(1->4)-[beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino nonasaccharide consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is an amino nonasaccharide and a glucosamine oligosaccharide.
86289172	5.9676795 9.278216 2.9737997 -11.062877 -0.45725238 -7.7585645 -7.867249 5.0879364 -15.02024 10.020014 17.092045 -11.735345 5.532858 -1.4815663 0.064808086 -6.8339524 2.837294 11.273934 -16.0704 0.8953383 -4.3955626 -2.7665393 1.0886042 -18.7662 -6.5219917 12.66863 2.3079767 16.959072 -8.4401245 -8.673489 0.44654006 -10.225024 -4.3924165 7.589453 18.203007 11.167402 -4.5309033 20.363955 -2.1410775 12.079722 0.5632761 -18.204084 -2.3337085 -2.1278417 -15.147968 2.9030752 -2.7793312 3.7556524 -4.1534486 8.305139 14.167853 8.923001 12.226351 10.617944 6.1420236 -11.774206 -0.6270243 -0.61637 1.3130918 -5.9107885 -0.97483116 -17.194954 -1.914853 20.683874 9.184924 1.0920538 0.6976312 -1.1743009 7.180565 -13.411802 4.27699 -5.017916 -6.029407 5.665166 -2.7365308 4.0218954 -2.286923 11.97528 4.9085155 2.6085722 -8.491426 -0.6923881 3.3783014 15.834258 4.0020733 -0.22900702 0.2375418 1.6900538 17.825077 -13.129104 4.3590474 9.377457 12.992248 -4.8108644 -2.4776442 -2.5679436 -0.32058546 1.0576662 5.6852355 10.987685 8.485064 4.746321 -8.728115 -0.95213914 -15.790634 10.660174 1.5035719 2.2134385 8.712618 13.938039 -7.8404975 7.36372 -16.97951 -6.262856 0.143717 1.85252 -8.521815 9.880871 11.2706585 16.1502 23.792566 2.8024287 -1.3757503 0.6232018 12.509194 -29.71515 13.307576 20.964663 -3.594568 14.815244 18.374737 -15.235763 -6.222103 4.445804 12.131994 -6.47028 8.926339 1.6936346 20.18189 2.6470046 -7.8959246 1.3478023 4.375573 8.259376 16.254993 -25.379318 -7.6538434 18.23543 -13.18531 -0.7638589 1.4465702 -2.5335963 -14.255508 3.6621559 -7.465163 4.738428 3.4626832 15.729602 24.113071 -2.7512598 -17.107327 8.270468 -5.357112 -10.500068 15.968851 2.691428 4.0593204 18.044338 -5.827423 11.486178 2.4468076 12.287983 -2.1603434 4.551214 -1.1979392 1.7093606 20.536585 5.113921 -15.819546 -14.480441 1.7614757 4.82967 -6.7581 0.48934376 12.662625 5.1052856 -5.9140453 -1.1792941 8.681505 14.7304325 3.493456 19.731884 -2.2721481 -1.7027289 1.1284729 7.5717726 6.28305 9.787164 10.596102 3.9974577 -5.8988366 1.3719437 4.86861 1.9330873 5.240905 -12.842639 1.7520783 -5.2083178 2.7090669 -3.190371 -8.109184 2.1368458 12.483325 -17.09704 4.8375616 -6.0565176 -4.229678 -9.3613 11.637236 -7.2332973 -6.5711813 14.088629 -10.337808 6.3564396 -30.160643 7.019448 -11.5169525 -3.174417 -10.626403 11.516942 4.536883 2.7717187 -5.5452924 -8.65542 3.547681 0.925516 19.051962 -2.8345966 -10.599667 -4.2571177 -3.1693726 -4.9038544 4.1177077 -4.5368953 1.5163747 8.393174 0.15647578 -0.859842 -7.1566954 19.027771 13.616583 0.6285491 -2.6779969 3.8055255 5.643508 -7.8411956 14.224614 -8.345925 -15.333826 -10.290794 6.1257453 -8.822417 -4.2051296 -7.593608 5.930487 1.6758845 7.057988 -10.446763 14.652856 -4.50006 -10.8447695 -4.8813543 1.5346417 5.137671 -3.7244427 21.446417 -3.1501641 -0.92926884 13.510839 -9.291504 -11.358234 5.4673996 -6.690781 -0.701903 13.39431 12.1538725 3.0632448 -5.2640104 11.068674 12.345557 10.891308 4.24389 8.178667 -0.09838443 7.257047 -5.3522363 7.671031 0.5353284 4.2704377 5.21909	(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoate is a hexatriacontapentaenoate that is the conjugate base of (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid.
445344	6.007446 20.675955 4.2318583 -6.596486 7.559235 -24.334225 -2.9751527 15.699702 4.818005 13.190813 15.161671 -14.949605 -0.9150896 8.273409 5.3090177 -8.661461 7.490249 -0.27654374 -33.907745 13.882688 -19.9628 -17.920717 -18.494452 -17.449497 -16.029108 7.7837143 4.0329185 18.02066 -7.9095774 -14.708338 0.06175317 -0.6667755 3.7433937 16.723505 19.386665 8.226298 3.1723046 20.61316 0.31207293 4.206119 -12.888927 -0.11530194 -4.935946 -8.378729 -20.616026 -0.21353205 6.9278383 0.8453421 -1.8841666 11.002242 20.576817 0.053296648 12.624781 12.135311 18.54308 -5.9470944 3.180971 -1.3443292 -8.132881 -13.540696 4.124507 -13.8950615 11.903408 18.595778 -4.1081676 -0.9518975 5.321271 1.2710884 5.8049307 4.041147 0.3842968 7.246194 -21.531717 9.950025 -0.7175698 2.7321851 -17.577108 10.124489 5.4376884 6.201289 -9.014457 -9.68701 -0.8090659 10.266049 2.1439035 -2.5561798 12.85598 6.8501153 17.73991 -11.308979 -3.9689038 -0.40896195 8.1549015 3.7370145 -5.6073546 -0.59902066 14.8491125 -2.6092808 7.2816753 4.1483407 10.762352 9.60558 -12.460945 -1.6841358 -2.4207816 -1.2122443 2.1189396 0.2805161 7.606814 23.131516 -18.143808 -3.1855261 -12.902541 -3.0595481 13.515147 -2.9249034 -2.775036 2.6978016 13.816624 14.495749 18.494898 -0.4357786 -26.23606 -0.69200027 11.444794 -23.051676 29.090296 15.884735 -3.3262622 21.525553 14.758187 -0.014070839 -18.47213 20.09586 27.776117 0.15522367 8.5561905 1.1136984 28.959364 16.523148 -2.636309 -5.0779176 4.4340134 17.149836 28.779638 -24.750391 -8.042825 27.499893 -25.06222 4.885246 16.700684 0.3831675 -24.729725 4.855725 -8.813616 6.30704 20.937761 22.373913 26.214962 -12.322158 -15.840413 1.2137287 -23.489986 -10.734827 9.77621 -10.840624 31.144852 13.168828 -16.377628 -1.0152999 7.757435 13.332548 12.07303 -6.073654 0.9186776 -6.262042 26.572363 10.195438 -4.380417 -6.101504 1.8156704 -2.5446367 -7.3745093 -1.2419143 17.053444 2.5611188 -2.1086178 -4.341838 3.3658988 -0.29451632 15.744509 13.48126 3.00287 -5.0081415 -4.948882 7.718598 2.7701766 -2.039081 -1.8120258 -1.7851735 -8.973238 -10.759726 12.817326 16.602226 2.797098 2.1250713 2.421702 -3.406614 11.5237055 13.409573 3.5958207 4.545084 1.459321 1.8045089 1.5712507 12.211915 -7.3522696 8.006903 13.945792 -2.0189312 -4.4199934 -7.742887 -9.040042 9.322789 -19.257935 -9.638127 -6.737514 1.9715477 0.37319985 -1.0543655 -0.33116797 12.389611 -8.16518 -6.2021313 -0.8787177 2.4823265 19.577274 -3.5509114 -4.1823893 -4.757976 5.7255816 -0.17742938 -0.70372796 -5.169012 12.405288 -2.029059 2.2430906 -9.455872 -4.467869 -0.21926072 15.131303 7.6250978 4.7019825 1.0382787 -2.0700722 7.6452355 5.348877 -21.413036 -6.815451 -3.8352172 -2.8476448 -10.253314 -5.0370708 -3.411128 7.4906993 -3.8618083 8.684038 1.091945 10.21688 -6.9614286 -0.97829056 4.9888744 13.32321 -1.9867712 21.647024 7.6134877 -4.4839764 -13.728915 1.3514624 1.4961766 0.5918927 -6.523671 -8.193839 0.3728677 13.816432 -9.266449 0.41468796 -6.8696847 10.265689 -4.3755336 15.792281 -3.958433 16.23108 -5.81586 3.2068093 -18.920269 -1.3222971 8.203564 7.455835 8.344492	Octanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octanoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an octanoic acid. It is a conjugate acid of an octanoyl-CoA(4-).
25457	-0.050781667 3.284293 -0.25184983 -4.2102156 2.8564706 -6.4603357 -4.7153816 4.811477 -4.885898 3.3597739 5.6557856 -7.5918274 0.06680659 1.7219046 2.3131628 -4.4181905 -0.7480322 3.2315834 -9.312828 1.1055192 -6.72766 -2.8149536 1.3059709 -9.933569 -0.17798689 3.0511456 -0.535069 6.5365105 -5.9467688 -3.8241067 -1.3958617 -2.4419768 0.23715895 5.2011023 2.3449826 5.771112 -2.49672 9.599869 -2.098578 3.1787398 -2.9444716 -4.951065 2.3280962 -1.4277905 -7.8273225 -1.0640409 3.0156143 -0.503378 -1.6907535 6.344328 5.731215 3.9841826 5.316173 4.7340713 0.06483367 -2.6104333 -2.149552 -2.4460924 -2.420972 -2.5688615 -0.08312938 -5.6227617 0.41627395 6.7512107 2.1297178 1.7496785 -1.7942286 -0.34931418 1.3335054 0.67146444 0.34536555 -1.6003313 -2.2520428 3.5286496 -1.568948 -1.2802176 -2.3119795 6.9816384 4.566552 4.8337674 -0.97441095 -2.5742698 0.76838005 4.3995333 -0.5331996 -0.69484156 1.0530665 0.8374077 9.526787 -3.3247483 1.9341491 1.2869028 1.5228051 -0.33444318 1.3175889 0.1343507 2.799774 -0.9846211 -0.0724456 5.686089 -0.7306625 2.3148038 -6.0328245 0.17934832 -2.8374152 3.665916 1.0428364 -1.4796042 3.6212394 5.051197 -6.55958 2.197251 -4.8374248 -3.594349 3.007237 -1.676941 2.658406 3.6298451 2.314574 9.953283 7.759875 1.8875697 -7.111845 -3.3109243 6.035818 -9.279543 5.794014 5.362422 1.8974854 4.5399656 9.301474 -4.545386 -4.12523 3.9722593 5.751693 -0.36678994 3.608414 -1.6870173 6.933979 2.055099 -6.715584 0.6973713 0.13760786 2.7249773 11.345142 -9.116457 -5.053622 6.8284235 -6.781786 1.465427 7.23967 -4.7033634 -6.0069222 0.9624443 -4.9894094 2.410534 4.63577 4.4544883 8.203555 -2.5080764 -4.5079803 0.82360315 -6.29092 -3.7285182 6.6968803 -0.058681615 6.7700396 6.0376596 -4.1731195 2.125146 3.8886907 5.0806046 2.5567586 0.18961509 -0.32756546 -0.7338691 10.744093 3.8172607 -9.7407875 -7.8787556 3.9285548 3.246939 -4.7550306 0.018659934 6.232383 3.9657617 -3.4919887 1.8787599 2.7515428 4.767157 4.9132566 7.491388 -1.0284891 0.10767797 -2.5882726 -1.556492 2.2436576 3.9603684 1.8085852 -0.13076434 -4.1997633 -7.6376677 4.391486 3.949383 1.5126575 -2.7942019 0.25763944 -0.24310842 3.348544 3.5046213 -4.6519504 3.2537868 3.580825 -3.4242282 2.5383945 -0.29297566 -4.8863935 -0.4420168 2.874195 -4.7133503 -2.612315 -0.43303955 -6.3820577 1.91041 -11.928624 -0.1331698 0.25713375 -0.20874873 -1.1840466 2.6035225 0.6967063 6.2089887 -2.1195283 -2.3772097 -1.0776469 0.44908476 5.747659 0.7197518 -2.5381994 0.91461265 -0.55998677 -4.857713 0.4825021 -0.47055492 0.1945172 1.4493701 5.66625 -3.0005453 -4.2777433 4.836655 2.6935225 2.8465006 1.6485649 0.39940876 -2.595316 -2.1795034 4.629851 -5.936198 -3.797898 -5.621405 0.6964151 -4.621375 -1.7697476 -0.17260695 0.6307519 -2.3782356 -0.514511 -2.7384713 3.9433527 2.0760212 -1.4585627 -3.986852 1.1721398 6.715437 5.3668194 3.618934 -1.2416866 -0.8414199 5.4953094 -4.109049 -6.72926 -4.8972807 -4.611654 2.6926637 8.662377 -0.5933559 5.525841 -1.2859837 7.274666 3.1380987 7.170998 0.8972485 6.622847 -1.3674532 2.365247 -5.2327023 3.493917 0.48414284 4.318961 5.368536	2-dodecylbenzenesulfonic acid is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 2 of the phenyl ring is substituted by a dodecyl group. It has a role as an animal metabolite.
40490690	2.0759237 7.571101 1.1439693 -5.423819 -2.2951255 -6.2738614 -5.3963366 2.772439 -8.451027 6.0489416 9.850892 -8.625868 2.7921462 1.642329 0.8572701 -3.2178266 2.8171487 3.8047445 -11.78754 2.5961528 -3.5235057 -3.613215 0.08614965 -10.061559 -4.5300393 6.057419 2.3301516 9.777605 -5.413163 -7.6253033 -0.14699085 -5.6996136 -3.1322417 5.825864 10.88286 7.692193 -1.5828601 9.69969 -2.0308542 6.529839 -0.33421004 -7.766878 -1.6846617 -2.0302997 -9.160669 2.7318032 -0.5552101 3.0481787 -2.6559489 6.041128 7.7560506 4.9851623 6.6474113 6.628685 3.442737 -4.6101203 0.7500795 1.2489166 0.09079214 -4.4903116 0.02242595 -10.727003 1.6478566 12.288491 2.0924087 0.7344467 2.7516277 -0.51964515 2.8951051 -6.658638 3.928691 0.18970886 -5.016656 2.3642626 -2.0081947 2.643419 -3.0789628 7.4496603 3.7489555 2.1260695 -4.9014416 -1.1750202 2.6412103 9.50113 2.932155 -2.9558723 0.65728825 1.4669559 11.019184 -6.469573 1.8410765 1.8421925 6.6423135 -1.610005 -0.04944285 1.7241348 -0.6726908 0.74288774 0.8283435 3.6329694 4.5151606 1.632339 -6.266783 -3.1950924 -6.11882 3.7185767 -2.2301974 3.2055283 3.2205436 6.8369217 -4.662957 0.18807735 -10.650866 -4.561993 -0.19268468 0.557744 -6.2757616 7.1523867 6.175517 9.34757 11.24349 2.4650245 -0.43643385 0.75453866 6.4953866 -14.280095 8.404436 13.185132 -5.045759 8.189921 9.989621 -4.9459066 -5.044558 2.7553184 8.317026 -4.5605655 1.9371035 0.7423317 13.616007 2.2272034 -4.069443 -0.06141875 2.3825042 5.5304174 9.42656 -14.93289 -3.6273327 8.440495 -6.895488 0.4365704 -0.61621004 -1.9163138 -11.28384 3.2206972 -1.4457455 1.7587589 2.508085 9.047828 13.874557 -2.7673464 -10.717196 4.6979103 -1.83806 -5.9357786 7.604544 1.0300367 5.0209117 7.7647476 -3.0743744 6.527848 0.7352272 8.754527 0.0760283 1.8943098 -1.8185042 2.3299904 12.979441 5.6394944 -7.8215103 -8.124075 0.21240073 0.9551788 -6.291708 1.8401142 8.075857 2.6016927 -3.1584237 -1.1978164 5.3504353 7.5272245 2.8019545 10.872217 0.119043425 -2.7619145 2.788311 5.2632194 5.277544 4.857927 4.585798 1.2360846 -1.2835381 2.4739027 3.0976918 0.7689276 4.0249906 -5.028312 0.008728955 -3.4807248 2.9161096 -1.332044 -1.0611588 1.792129 6.0010595 -7.58121 3.375742 -1.8269043 -1.6939065 -5.392269 7.3080683 -4.813881 -3.8121512 7.9848027 -4.8847837 4.8084726 -15.800643 3.8647747 -7.4611154 0.42357975 -5.951745 6.284467 4.0669146 1.5319643 -2.3362598 -4.477119 3.7902439 -1.3258532 9.575922 -1.7557306 -7.938326 -5.137577 -2.2796123 -1.7280954 1.8922024 -2.385783 3.040201 3.571567 -2.284071 -0.9905007 -4.637963 9.765954 9.137988 1.5965537 -1.2399683 4.0771117 2.958627 -5.124993 8.98273 -3.3483589 -8.153526 -3.9575937 4.80278 -5.3314557 -3.2150521 -3.7599182 2.2471206 2.9017763 6.2749724 -4.486555 8.674092 -3.7665043 -3.347481 -2.0897593 -1.3397508 1.9460337 1.2880133 12.083853 -2.3462849 -0.5176834 6.3673043 -3.957827 -6.908865 5.3510537 -1.7847595 1.338533 8.853204 5.7732153 0.04523351 -3.1041853 8.166523 6.5187263 6.0080137 0.7701665 7.1072288 -3.6597688 2.4448195 -4.607872 1.622618 1.1261907 2.3989048 3.36429	(5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid in which the two stereocentres at positions 14 and 15 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid.
673	-1.3226916 0.44443372 -2.0494118 -0.39471072 -0.20493309 -1.2134279 0.50302577 1.3299993 -1.6372511 1.5144063 0.6197749 -1.9426645 -0.0020501316 0.36019418 1.4048822 -0.8912104 0.852492 -1.2794702 -3.8970635 1.6141279 -0.78415525 -1.7711576 -0.35946715 -2.3656325 0.22854877 1.0745528 -0.16392277 1.4502332 0.4709672 -4.4809074 0.47416204 0.54904205 -1.1033498 3.137134 2.091424 1.3502455 -1.3759785 4.1578846 0.548515 0.8713155 -1.4580345 0.5463642 0.15498456 -1.7534192 -1.3168126 1.0296315 0.26422703 -1.2470467 0.53224045 1.5254618 1.0379387 -1.6849617 1.6565784 1.2075872 1.2145789 0.509283 1.0563012 -0.46441728 -0.46932817 -1.1775639 -1.5131994 -0.2966966 1.7277693 3.6764188 -2.3970387 0.77248913 0.6461213 -1.0626013 -0.036839083 -0.40375528 0.26914304 0.50749826 -2.296907 1.0791535 -0.7814769 -0.6578691 -0.3655877 0.355864 1.9878616 1.1612269 -1.0601323 -0.6668451 -0.9142247 1.1540724 2.05029 -0.47451752 0.6735011 1.5834816 0.74349576 -0.4057215 -0.6562229 0.97675985 -0.5156783 0.43609536 -0.3972904 0.24686618 -0.67171925 -0.73122734 2.0000067 -0.75237715 0.12980528 -2.0346005 -0.44381982 -0.33729005 -1.1833838 1.2940104 -0.9658824 -0.86163217 -0.8623013 0.6347667 -2.445169 0.21767054 -2.911642 -2.1412416 0.39942303 -0.27992907 0.25614613 2.9205887 -1.3180324 1.6167592 1.3528763 0.73976314 -0.43955195 0.17460838 0.45970824 -3.2384706 2.4272993 2.213115 -0.72396713 1.4574231 2.8341959 -0.7221179 -3.5294673 1.9889507 1.8371172 0.79147 0.39318198 -0.17994696 3.6438913 0.13145709 -2.2896974 0.2504398 -0.76260674 0.37165308 1.5184215 -2.3585243 0.1677978 0.9327782 -1.5746763 0.93050647 0.6862174 -1.6752105 -2.8933902 1.5907577 -0.32043457 -1.097666 1.6066915 0.31009352 2.5651488 -1.2887102 -2.6328325 0.2519443 -2.4487586 -0.21107313 -0.037216198 -1.4216661 3.621255 3.4094691 -0.76004416 1.875517 1.493733 1.0420301 1.75952 2.1903064 0.68296605 -1.2974682 3.0596426 2.19117 -3.3226917 -0.64654136 1.1805129 -0.93895495 -2.5361896 0.58681965 1.4841223 -0.07505715 -2.1598315 1.678496 -0.976926 0.30053902 2.4592555 1.1484424 1.1025696 0.4811814 0.6565478 -0.37652075 1.4229395 0.72532356 0.49828607 0.98852897 -0.046066463 -0.28022987 0.23158768 0.15416835 0.07378669 -0.9173896 1.0309577 0.8445122 -0.70722485 0.997264 -0.111283824 1.4987555 1.6837038 -1.0685343 2.9086661 0.3532065 -0.97864115 0.6807555 0.85662436 0.27745616 -1.2467375 0.41730747 -1.3312988 1.8163244 -1.7388124 -0.68135184 0.0518251 1.4424374 -0.9689017 -0.1617544 1.7031302 1.064608 -1.7643269 -0.67517006 0.37538144 2.0158935 -0.46077448 -0.5353728 -1.4603002 -0.43720746 0.1904159 1.1504766 -0.16732013 0.60041857 -1.2117083 -1.152039 0.28570572 0.60578614 -1.6351132 -0.1517256 2.5144632 -0.782983 -0.31496716 1.5107055 -0.07824908 -0.5137359 2.041331 -1.4019684 0.32583192 -1.0058844 1.2540686 -0.7424412 -0.14203545 -0.34034237 -0.3183176 1.4362164 1.6917858 -1.0244378 1.4375982 1.1455057 -1.4224876 -0.18470544 1.8395865 2.3006792 2.0760865 -1.1153489 -2.0474458 0.19855952 -0.40441763 -2.1292417 -3.234028 -0.46593273 0.48846528 0.2604931 -0.12962237 -0.73468506 2.2318907 -0.5204588 1.4939778 0.5181823 1.9749292 -1.5596195 2.0661044 -0.7162231 -0.45096248 -3.4778905 0.9465468 1.5860797 3.261141 0.7278832	N,N-dimethylglycine is an N-methylglycine that is glycine carrying two N-methyl substituents. It has a role as a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a N-methyl-amino acid and a member of N-methylglycines. It is a tautomer of a N,N-dimethylglycine zwitterion.
6335802	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Rubidium-87 atom is the stable isotope of rubidium with relative atomic mass 86.909184, 27.9 atom percent natural abundance and nuclear spin 3/2.
6971246	1.299535 1.1432911 0.720232 -1.5346407 -2.1052501 -2.6667216 -1.6247365 0.115786746 -1.5755233 1.4291927 3.7250714 -1.0154761 1.774009 0.15535441 -0.12979096 -1.5047232 0.8199941 0.07698401 -2.1017392 1.2193843 -0.9131552 -1.7098149 -0.55317706 -2.3908055 -1.910233 -0.026315302 2.0139802 3.0974598 -1.1985028 -1.540216 -1.3260913 -1.6432809 -0.34150687 1.336236 2.991668 0.96483296 0.58893955 0.730244 0.8612024 1.5763977 0.25151122 -0.33972156 -0.105745815 -0.39679474 -0.42947304 0.43408808 -0.2140113 -1.0306855 -0.62424207 -0.5763694 2.7971675 0.09276293 0.44114125 1.353853 0.16511309 0.19301008 -0.744176 -0.05876103 -0.28540105 -0.3998181 0.50726116 -0.030210137 -0.8226215 1.2691245 -0.2513128 0.6586006 1.4073544 0.84817696 1.9198195 -1.6867046 1.8444422 1.1461871 -1.9094633 -1.0328099 -1.283742 -1.1410321 -3.1863732 1.2058175 0.8320692 1.1668991 -1.1449394 -1.3337779 -0.6067775 1.4935883 0.787625 -0.94770235 -2.3738215 -0.057923827 1.3556188 -0.28544822 -0.31704998 0.6668788 0.81918293 1.0337721 -1.4951861 0.16387649 0.41682965 -0.6079718 -1.0162677 -0.031248812 1.7496359 -1.698375 -1.2278138 -0.87994266 -0.81463647 0.81223124 -0.3153911 -1.5174047 0.40047395 0.61787 -0.06840829 -0.50558835 -2.5008185 -1.4300073 1.0224195 -0.17669064 -1.2046181 0.9609135 1.0127505 1.225306 1.7289423 -1.4091012 1.4063411 -0.8691237 0.69049543 -2.724077 2.2472832 1.4336935 -0.57257295 0.6583896 0.62160456 -1.5195184 -2.2175617 1.1508594 1.0590707 0.015818134 0.959699 -0.5108846 2.5407586 1.3665336 1.0224212 0.31163925 -0.24965177 1.442636 1.8582504 -3.5083814 -0.5225154 1.7486743 0.47755462 -0.7443046 -1.4900463 0.17943446 -1.5770631 0.08025541 1.084612 -0.7276197 -0.34550545 1.0621476 1.7405084 -1.1809553 -2.4430132 2.021928 0.9591132 -1.1368877 1.3439615 -1.3882575 1.1740096 2.4072258 -1.5097086 0.32542875 -0.49835825 2.7674289 0.085875735 1.1529682 -0.7245817 0.020129323 1.4707897 1.3931406 0.93195224 -0.89711124 1.3093859 -0.2438731 -2.5309756 -0.66846794 0.17731978 -0.965017 -2.5677438 0.39514437 -0.08566536 1.1686788 1.5348973 2.559617 1.0323937 -0.13054278 -0.23154484 1.3978463 2.918182 -0.67596304 0.7653601 0.54134923 -0.6469962 0.3567181 0.3662616 1.4198529 -0.6725734 -0.93685985 1.1900058 -0.9525053 1.3126428 -0.1321761 -0.7442801 0.030011617 1.160496 -1.0368843 1.7406867 -0.73677766 -0.35476997 -2.259073 0.246644 0.5786699 0.5470861 1.7609849 -1.4077615 1.2177892 -1.8207484 0.90826356 -0.13265105 -0.031090185 -0.8170458 0.6822862 0.21792871 1.1898205 0.110972375 -0.7381701 0.7713472 -1.2503083 0.032128472 -1.8921994 -1.285592 -1.1310105 -0.120119914 -0.24193288 -0.54739773 -0.96097016 0.3817386 0.13799755 -0.4379369 1.0297881 -1.1400058 0.61615515 1.1653651 1.1195928 -0.818467 0.24210154 -0.029108047 -0.5197406 1.6864368 -0.8637781 -0.034869596 -1.4598243 0.7758254 -1.0351629 -1.0288047 -1.2858287 -1.1323161 1.2457069 1.5620389 0.41770178 1.1844645 -0.5218171 -0.36998606 -0.8268454 1.6876531 1.8567798 -1.1021729 0.7208381 1.2584637 0.8877201 -0.66503567 -0.721261 -2.5830536 2.158847 -1.2516469 0.19170152 0.041937053 0.99648285 0.21305034 -0.17838785 0.43120882 1.3423225 2.1469975 1.1148703 -0.22887388 -0.43439 -0.13840152 -0.44930154 -0.4175721 0.30549967 0.9180586 1.0671952	Crotonate is the conjugate base of crotonic acid; used by some bacterial species as a carbon and energy source. It is a conjugate base of a crotonic acid.
439544	-4.3302526 4.919391 3.1493537 -1.3467541 0.22270162 -17.707182 2.575403 -0.5343431 10.144278 5.0509367 0.5163367 -4.4139023 -7.518209 2.7642646 3.945391 -2.4074433 4.691696 -9.178968 -19.858341 9.669315 -5.156581 -15.044542 -10.742023 -5.063955 -6.437245 1.3485506 3.979527 5.7277846 1.1496335 -6.617394 2.6721933 -2.6349945 2.9247398 8.306723 13.634419 1.7212844 -5.105409 9.232049 3.3739693 1.0595087 -8.652175 4.7787943 -1.0342319 1.0097338 -3.5269434 -0.19083077 -0.5786742 7.147101 -1.5663899 19.089834 7.144746 -2.8119454 9.748104 2.904954 14.1861515 -0.58089685 -3.0627904 9.929359 -2.8913121 -2.9763758 5.2954144 -6.298877 2.771659 4.3748927 -6.9329796 1.3672314 5.560987 3.2720277 -0.5855756 -5.9282837 1.4714191 4.3376656 -11.733439 2.7231886 -1.0762532 -6.2655973 -16.314526 8.685466 0.36996195 1.9157407 -10.247926 -7.2239265 -6.171129 3.3291783 5.9559727 -3.3183284 7.9819837 2.490106 8.3550825 -2.1246195 -1.7119046 0.8552694 0.014808163 5.773448 -2.5148997 -3.1762013 8.708554 2.2748842 -0.66923517 -3.3821044 9.271922 -0.72381735 -13.05582 -1.1145432 7.3962564 2.4180725 -3.0849144 1.1906075 1.6963961 6.1512356 -7.7977324 4.853249 1.8097115 -1.4049754 12.756934 -9.133755 -3.1310892 6.244519 8.615721 8.096646 7.485966 2.9512336 -9.36169 -3.5891867 7.4497166 -16.368689 15.821712 8.296895 -10.661815 8.37929 0.7482387 6.055701 -13.495877 16.566538 18.387375 2.882508 3.4334555 -3.3089619 17.534191 12.611595 -6.574215 -0.79475033 2.965917 5.4893227 20.093954 -9.147262 -6.7232933 15.540552 -11.714752 1.1873177 6.5641 3.5770507 -9.853014 4.902051 1.4287064 3.3106432 16.967743 9.268444 19.098225 -4.281631 -17.97163 0.28585184 -9.350451 -1.4896231 5.4961424 -3.0425162 24.112387 8.019985 -11.809714 0.41817862 7.1599283 10.518368 8.362547 -1.00543 -3.1164181 -0.67112315 14.408906 14.0589285 -3.7201083 -3.0881982 -8.675836 1.6241035 -9.0053005 1.1631894 0.928008 -2.6921182 1.343601 -6.5368366 3.673002 -0.07338942 7.282278 4.6504593 3.0269878 5.326449 0.6215298 6.4226522 2.5456982 1.5643167 2.452916 2.2712862 -0.47082323 -2.3169854 4.6534038 12.312786 3.638443 -0.9649142 -0.12975755 0.62351745 0.07905778 6.5445294 1.8329922 -2.1968684 -5.5097322 -2.8051684 -3.9425373 8.197611 -3.2005975 -0.40028483 4.919003 -4.3098416 -1.2983154 1.6106297 -2.7656498 9.348534 -4.434404 -7.6007304 -8.285657 4.257291 2.2894816 5.8572793 -0.8330159 2.0622287 0.5626134 0.75717306 -1.6583955 1.8140556 7.964775 -1.0847296 -12.808554 -5.693943 -1.8668483 0.24321531 -0.25755033 -3.572997 6.99037 1.6737343 1.9168664 -5.8396072 -3.3745105 -1.4571342 3.973185 3.446554 -5.3188143 5.261601 4.5597677 6.56622 0.9454953 -12.495792 -5.0453606 2.876726 -5.0958066 -6.7363033 1.6503634 -1.7482455 1.4770646 -3.0788798 6.132711 6.4423423 10.553467 -3.1078832 1.0527058 0.23906723 2.2504826 2.1759374 13.155512 12.069633 -2.3361025 -5.8275046 7.0811357 6.658224 -1.592915 -0.84872264 3.4923236 0.7381607 9.177007 -8.595874 -4.598105 -2.2251246 11.052767 3.1051269 7.3516445 -6.7420783 16.012218 -2.2234583 3.4464445 -15.686455 -2.6514435 -2.587184 8.348755 4.1470056	N,N'-diacetylchitobiose is the N,N'-diacetylated derivative of chitobiose, but with no stereodesignation for the anomeric carbon atom. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine.
5496506	1.9184161 5.7253904 1.5735346 -6.69017 0.32437122 -5.60005 -4.198933 3.88273 -6.1105533 3.4637785 6.401895 -7.982656 0.6253859 -0.7254752 -1.0562167 -2.8257911 -1.0109276 3.8804774 -11.161744 0.96177256 -4.9387045 -3.72155 -0.56299967 -10.161159 -3.1139581 6.517965 0.8571353 7.43744 -4.6811156 -4.9064345 2.0383363 -4.5623016 -1.4343544 4.7983627 8.07949 5.1181216 -4.5070486 10.231225 -2.6232252 5.162735 -1.6169125 -7.9358253 -1.0428554 -1.6322662 -8.29076 0.71355677 -2.3974028 3.3642397 -1.4680617 6.163435 5.8173857 3.5572915 4.60733 3.823022 3.0468338 -5.477044 1.6316735 0.18508962 0.23756106 -4.68087 -1.9346263 -9.765668 2.486908 11.138052 4.034567 0.68210614 1.0359993 -0.29460496 1.3086225 -2.8531425 0.63412523 -0.3257157 -4.2235556 3.661219 -2.328542 1.5352559 -1.419647 5.9617233 1.1987079 2.1293964 -6.492824 -0.778114 1.3390546 6.877536 2.0900455 -1.2519436 2.964813 1.961693 11.076864 -4.8784924 2.0602396 3.179 3.9972801 -1.8806087 0.7687599 0.8276419 0.033600554 1.0129077 2.675904 5.8581223 5.736676 3.5948598 -4.3148866 -1.5209849 -5.4570284 3.4301898 0.6147764 3.898895 2.8929167 5.8506675 -4.491275 2.5907602 -7.5905986 -2.5785193 2.027372 -1.2366894 -3.3791554 4.2259436 5.8236575 8.7213545 9.76107 3.3996267 -5.7240286 0.9811811 3.6376405 -12.309446 6.438432 10.21299 -0.96224153 4.33369 9.687452 -4.859009 -3.1141737 2.9305322 6.8902264 -3.431107 2.8644993 1.808079 11.789851 -0.6373687 -5.1755624 1.2058519 1.9322672 4.681357 10.03561 -13.0584755 -4.5658274 9.376318 -7.278518 0.8747799 2.5129325 -0.7860889 -7.232764 3.3417494 -3.9857757 3.1530228 4.3413925 9.294241 11.7843895 -1.255431 -7.307442 2.6228018 -3.7479632 -6.4547567 6.869499 1.1854504 6.0246344 6.7329884 -2.4148526 5.8249516 1.7714908 8.81719 -1.09623 -0.17855574 -2.9966571 0.065888286 12.663347 4.8649087 -9.9338045 -11.399428 -0.13685314 0.9262881 -5.7119718 0.52707314 6.954926 3.9745493 -1.108617 -0.9165956 5.7719736 7.2882586 2.6526546 10.83643 -2.0958583 -1.5791044 0.4672013 2.8846998 1.733221 4.8523126 4.598825 0.68274677 -3.1396005 -0.32745063 3.173943 1.8644485 3.5972686 -5.7128973 -0.2434552 -1.5756598 1.5091605 -0.4476576 -2.0094502 -0.12979275 4.096426 -6.8194594 -0.41501862 -0.0981902 -4.0576463 -1.1331154 7.293725 -3.8373468 -3.0774221 4.524463 -3.1390514 4.593015 -15.356961 2.1164744 -6.1481185 -0.20933703 -5.5173664 7.153258 0.44139886 2.2279785 -3.4789827 -3.4899507 1.822134 -1.3315849 8.6534605 -0.18618901 -5.0092216 -1.4732602 -1.7036415 -3.3184662 3.5486822 -2.7763124 4.2589455 4.157678 -0.60194284 -2.7866378 -3.7678385 7.2575483 5.533843 0.22454935 -0.74582833 3.3670793 2.399038 -3.7180903 5.579205 -5.7342844 -6.0369067 -2.3282366 1.5382911 -4.8002634 -0.9220595 -3.394039 5.3520722 0.6840496 3.6043434 -4.1353765 6.9338193 -2.9670105 -3.9493105 -3.3177376 -1.117883 0.68261194 2.012109 10.593232 -2.2028303 -2.4435132 6.623479 -3.456161 -4.4745164 -0.06617391 -2.35115 -0.17466956 8.810654 3.0701168 0.09632068 -0.23966637 6.28558 5.4319973 6.3092074 1.565497 5.8014426 -2.2954006 2.2834523 -6.3989105 2.9952567 0.5170547 2.8784087 3.3751113	L-erythro-sphingosine is a (2R,3S)-2-aminooctadec-4-ene-1,3-diol in which the double bond has E geochemistry. It is a conjugate base of a L-erythro-sphingosine(1+). It is an enantiomer of a sphingosine.
25245232	0.07517654 7.642465 0.5124496 1.4703194 0.48286253 -11.001908 0.5586666 4.561774 6.394371 0.99391603 2.677974 -4.8872375 -1.9480606 7.8765273 1.992127 -1.7261575 1.8804835 0.22438388 -14.121657 6.4149866 -6.1269855 -8.011021 -5.8180256 -3.9091792 -6.3752193 0.90911883 0.08895556 4.93607 -1.2573719 -4.203703 -1.0018299 -2.1705928 4.1079044 5.572063 9.131881 2.9703944 0.54282534 4.7948575 -1.0355467 -0.41902906 -3.862783 1.4062979 -1.8531787 -3.2251027 -3.0577185 0.28360584 3.0826783 1.0580022 -0.38927695 4.4214272 7.2330036 -2.4449644 5.214095 2.9689882 6.2099824 -3.5667694 -1.8123639 -1.851887 -5.275416 -1.450668 -0.32804227 -0.97134054 0.6809735 3.1568565 -2.310607 1.1422728 1.3103495 4.178954 1.1157259 -3.3512247 0.926821 3.5284777 -4.8070865 0.62487864 -0.2844568 -2.0493689 -9.054926 5.6160083 2.4707408 3.9846969 -1.6561553 -5.748824 -0.3206722 1.1136636 -1.4732107 -0.71291333 7.2258162 2.1505919 4.499753 -2.858414 -2.1950393 0.033098627 0.50458705 0.5028791 -3.4819891 1.032469 6.042469 0.118878365 -0.5010612 -1.7571738 2.3590875 0.011059448 -8.7403145 -1.5597436 4.401529 -1.273451 2.6277027 -2.007344 1.9105003 3.7776542 -4.5695004 -2.2248187 0.3116324 -1.3760457 9.445667 -3.1183817 0.44697797 -1.3804507 6.161014 5.1444573 7.092078 -0.2584159 -11.928143 -2.1580915 5.178304 -9.1711445 10.138242 5.2497263 -1.9583585 6.770914 4.159567 0.84866446 -8.326989 6.183274 13.7605715 3.010932 6.8877964 -2.4201112 7.8304396 9.998632 -0.8076502 -2.022544 0.93105805 5.8545995 12.288424 -3.3507175 -1.6980526 8.729268 -7.1563215 1.1663995 6.3715935 3.1435783 -13.622951 -1.7419088 -0.04247555 1.8044345 10.815197 3.3674679 6.3185334 -5.3730865 -6.1451387 3.5536947 -7.8761034 -2.6347983 4.1772814 -6.4635267 12.484492 3.7862983 -6.590692 -2.0709782 1.8570169 4.019266 5.8981113 -4.6787252 0.24383718 -1.7899988 6.2379236 4.888744 3.4612596 1.7269638 -1.9990767 0.4061644 -4.8931785 -1.9829704 3.0587437 -4.883364 0.48157713 -1.3340381 1.4478635 -2.1152728 6.2281604 5.198837 1.1248709 1.2123854 -4.4249587 3.6011271 2.9347339 -2.042773 -3.8123362 -0.825531 -1.4613426 -6.079864 5.4953823 6.6405864 3.2081442 3.0685449 0.11697367 -1.2106305 4.065684 5.994919 1.7829182 2.0372055 -1.8390921 -0.07939282 0.88648957 2.2989318 0.062422074 2.7590895 2.0697124 -2.517982 -1.7263161 -6.234402 -2.6270955 2.007034 -4.8894315 -7.2536116 -1.6871924 -3.5059423 1.6378207 -2.9376466 -0.7273374 4.25513 1.5558088 1.4745722 -1.7640486 -1.3943546 5.917528 -1.3271964 -1.5057788 -2.3590236 0.86523366 -5.40737 -3.8808076 -2.153792 5.8638535 -0.46152928 2.0112376 -0.8835479 0.46654147 0.1658237 4.1898136 2.927486 -1.1503564 2.7897553 -0.5597395 4.405235 1.3117856 -10.551336 -1.9456644 0.08431195 -2.1309261 -3.0704818 -1.3041209 0.8975412 -1.6313337 -1.5553032 2.3349311 0.8574386 2.815928 -0.49151188 1.9376304 1.8220954 2.2271926 0.77135575 8.8156805 5.0565686 3.6862032 -3.977283 2.2060928 0.52175874 0.05215135 -5.5320077 -4.5532465 1.37856 5.491073 -6.78903 -1.8131044 -2.4512348 5.843284 0.082312115 2.2144306 -1.2555333 8.7825775 -2.4835107 2.5088108 -4.3348026 -2.230435 -0.6093592 3.5567734 3.9628513	Pseudouridine 5'-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of pseudouridine 5'-phosphate; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a pseudouridine 5'-phosphate.
70678631	-0.6749707 2.5442023 -1.0234447 -2.5563445 2.824592 -3.2316618 -1.0569267 3.6973753 -2.2643862 1.7055104 1.4669305 -4.8615007 -0.14582269 -1.7352643 -1.8993583 -1.7317865 -1.0317103 -0.509511 -5.9652686 2.1152093 -3.8920805 -3.773699 -3.203563 -5.4504576 -0.7577608 3.6595101 0.9412642 1.7859851 -2.4090686 -3.8207111 -0.014212877 -1.6117727 1.0598435 3.6077948 1.7230543 2.6378877 -2.2285435 4.697472 -0.36198854 4.323742 -2.0957775 -1.9857166 -1.2081239 -0.21974397 -5.388096 0.7911611 -0.83554786 1.6266165 -1.7466784 3.532595 0.97601664 1.372237 0.3257929 2.0836916 1.5840306 -1.4772503 2.5552387 0.34029508 0.14850926 -3.1513689 -1.0582995 -1.8974785 4.809421 3.7750075 -1.2192403 1.0456446 1.8715135 1.5958211 -1.0660292 1.2331142 1.254684 2.0066185 -3.2263281 0.87589014 -1.4595017 -0.50921327 -1.0833149 1.6296291 1.2727736 3.1342955 -4.5100384 -2.1818013 -1.3606554 3.3896127 1.6460161 -1.6848313 0.03808382 2.188888 4.858889 -0.9042543 -0.93536234 1.3512427 -0.25310463 2.0577617 -0.93110836 0.25541887 -0.03833045 -1.4856572 -0.26636758 3.0430198 1.8878877 2.613599 -1.9139882 -1.0130402 -1.1458179 -0.36312643 0.33178928 0.8005428 0.5450885 2.9266741 -2.8109825 -0.95397747 -3.662525 -0.34091553 1.6196907 -1.8767345 1.0522026 1.272809 0.9040658 4.5183463 2.078727 1.0731345 -4.6761847 -0.21461341 -0.0061184093 -3.3680546 3.72432 3.58971 -0.56370133 1.9841235 5.53783 -1.0803361 -1.3314236 2.782562 3.6011028 -1.0783696 -1.2467582 0.6706869 7.4175644 0.55609965 -1.046711 -0.052825496 1.4043634 3.6330814 4.850223 -5.8533115 -3.4560006 5.416601 -4.6774354 1.6958886 2.5397842 0.111680254 -1.4464271 1.9760883 -1.7868315 1.7345973 6.013762 3.396088 3.9211354 -1.1942847 -3.5934591 -0.46679267 -2.805786 -3.3330586 2.8777912 -2.862399 4.908562 2.6055233 -1.8179504 0.49617752 -0.435884 1.9476501 0.9155986 -0.8547514 0.026888698 -1.461182 7.1787634 3.4476886 -6.552915 -7.0169835 2.9844308 -1.7118988 -3.1753998 -0.30260473 4.902386 3.7312443 0.07394234 -1.3576684 2.79146 2.2511654 3.9033017 4.397032 -0.07679257 -1.6660655 -2.4550593 1.8879014 0.23802833 2.4577003 1.762587 -1.757118 -3.8263314 -2.415757 1.837787 2.300924 0.15189807 -1.7688237 0.97803605 0.9207365 1.3023362 1.5163974 -0.25611418 1.1495008 0.6380132 -2.187203 1.4698896 1.0254463 -3.5080364 -0.90620154 2.4303575 -0.15605474 -0.690637 2.296949 -2.339492 3.1153576 -6.6735277 -0.52051365 -3.5407991 0.9818503 -2.2998705 2.412882 -1.5400124 2.1795287 -3.7589896 -2.0563364 0.96079594 1.6488656 3.675261 0.19996256 0.28914547 -0.20732829 0.59723794 0.54960096 0.76816386 0.6733779 1.8500681 -1.6945716 0.6675957 -1.7278384 -1.4961288 1.8115903 4.5875998 0.9387126 -0.515625 1.8954513 -1.92982 -0.85618204 3.3753552 -4.982317 0.07068242 -0.69955784 1.1067905 -3.6338737 -0.65273064 -1.0809665 2.8876696 0.07849188 4.2311044 0.8588317 3.8320258 -1.8692272 -2.3060732 1.0177184 2.5943 1.2220707 3.6189952 0.840151 -1.3079774 -1.8158036 0.17307469 -0.754773 -2.5968134 -2.5738258 -0.4956714 -0.71148765 5.3824773 -1.6083602 1.0195205 1.2645266 2.4163792 -0.7577848 5.627039 -1.3578634 2.6152844 -0.8465379 0.034558266 -4.7376366 1.4341263 0.70462185 2.1546786 2.4727838	Carboxynorspermidine is the non-proteinogenic L-alpha-amino acid that is norspermidine (1,5,9-triazanonane) carboxylated with S-configuration at the 2-position. It is a conjugate base of a carboxynorspermidine(2+). It derives from a hydride of a bis(3-aminopropyl)amine.
25178260	0.03244096 2.9575915 -1.1807971 -2.1452975 -1.9093645 -1.1589756 -2.9842944 1.1392095 1.2441597 0.83654547 1.619606 -2.6269271 0.18742469 6.528857 0.31762856 -1.828865 2.9686885 0.28528574 -4.8646307 1.9219769 -0.09483266 -3.5520463 -3.3886263 -1.9132963 -1.929638 -0.43135968 0.2831806 4.7481046 -0.041277472 -1.4130179 1.2724713 -1.0411915 0.635131 1.8932165 2.4818225 2.8584685 0.40054142 1.6584121 -1.0186589 -0.694727 -1.0720272 -0.36117306 2.0666382 -2.0408592 -0.4726901 -1.2753832 1.6116159 -0.93818456 0.29112685 1.7762606 3.013369 -0.97518694 1.2192461 1.6292771 -0.12702838 0.37653366 -0.030550167 -1.0333924 -0.47077385 -0.24311158 0.31170636 -1.9134781 -1.7117062 1.7116765 -0.12749408 0.85282123 1.065569 2.2423892 -0.5387627 0.19201174 0.858814 -0.7626854 -0.38348213 -1.0751902 -0.14739317 -0.76515985 -1.8047724 5.0521336 2.679064 2.1165466 -0.823832 -1.4393595 2.2454724 1.6590403 0.1024829 -0.95725256 1.9611074 -1.2064724 4.692909 -2.797508 -1.6147714 -0.09449121 0.25584206 -1.2292886 -1.9929014 1.343197 0.90249366 1.9803194 -0.94350696 0.44436353 0.54825044 -3.589675 -3.813759 -1.3533844 1.3757538 0.8983075 -0.050603922 -0.3562293 0.6178093 0.08114049 -1.2930882 0.34035167 -0.6284918 -2.244748 2.605657 -1.6757071 -1.0645801 -0.51945484 1.6670313 2.8169935 1.2389586 0.9640295 -1.652849 -0.60362595 0.84151 -3.6987622 2.7727993 0.90457845 -0.39156696 2.302907 1.4826702 0.8617945 -2.9441392 -0.3777222 5.105501 2.1313431 1.9504322 0.7611537 4.357055 3.8844965 -1.4018161 -0.1989165 -1.0818982 1.6005466 1.8951259 -3.1462364 -1.4058628 1.5908128 -2.4664319 -0.89799964 0.9242024 -0.9149367 -5.516404 0.7847942 0.23743269 -0.6942573 3.1292114 1.5182116 0.747637 -2.2624433 -1.5471251 1.8288432 -1.1240219 -2.31619 0.4949018 -0.64894134 3.526106 1.0522945 -0.957416 -0.5331991 0.13210928 1.015795 2.237735 -0.6294907 -1.958804 -0.6731213 1.5549843 2.4321992 -0.36977005 1.5963789 -0.3125461 0.2810398 -3.4858317 -0.93802345 -0.44689912 -0.7699475 -1.1081469 2.4479237 1.1360791 0.2678274 1.7328836 1.780411 0.25584343 0.32401803 -0.6889159 -0.46707368 1.1028681 -1.3955035 0.51350653 0.64540005 -0.20149744 -1.7416501 0.1615801 2.8927803 0.026172616 0.96834403 0.63157165 -1.4614176 2.270012 1.3018076 1.5483005 1.5732573 0.87996304 -1.0614897 0.16462542 -0.20214021 -0.02332969 0.5403815 -0.19717214 0.18698952 0.42027804 -1.8471261 -1.5594823 1.0979371 -1.3928273 -2.1720023 2.242392 -0.55346256 0.75578004 -2.1769443 0.4124084 1.067316 2.122495 -1.6763755 1.0186479 -0.5094358 -0.3298164 -0.016212635 -0.11201672 -1.0788443 -1.4057823 -2.5913932 -3.5229828 0.039515026 1.0138923 -1.4117287 1.3467089 0.9703734 -1.3541776 -1.0591394 1.8478097 1.5730456 0.42055434 0.6824911 -0.43768448 -0.67850673 1.9871591 -1.278441 -0.23785791 -1.7138826 -0.97269845 -2.487693 -0.7539223 1.4623587 -2.0387447 0.4401735 0.4118406 0.515183 -0.36957258 0.41385657 -0.026814714 0.38122284 0.32880858 2.4807677 2.3082623 -0.6457835 0.3519712 1.3533926 -0.13780612 -1.1716343 -4.2851768 -0.39595166 -1.340049 1.8336433 2.0334208 -1.7574728 -1.7918826 0.49109286 2.6130435 0.40630975 -0.13310277 1.2079934 3.8402653 -0.030393258 0.680411 -4.181806 1.4424288 -0.45070615 -0.2573461 2.9731631	3-hydroxymethyl-4-methyl-furan-2(5H)-one is a butenolide that is furan-2(5H)-one substituted by a hydroxymethyl group at position 3 and a methyl group at position 4. Isolated from an edible mushroom Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress dependent cell death. It has a role as a metabolite and a neuroprotective agent. It is a butenolide and a primary alcohol.
17154	-1.2816839 2.9349449 -2.6415832 -1.4591525 1.3619965 -4.3429446 -4.224112 1.8625876 -0.39663845 0.0029798523 2.0745754 -3.9643955 -0.43649733 2.174256 1.6018422 -0.25026935 1.5646144 -0.36780262 -6.482095 2.8287108 -2.6971538 -2.9289246 0.39769652 -3.625339 0.87617236 -0.29460475 -1.0375812 2.6222444 -0.8046186 -3.1903064 -0.93374777 -1.4619668 3.2974849 3.944703 0.25018862 4.013878 0.9632927 1.6491745 0.99399334 0.22334364 -2.3964133 1.2154789 1.0731783 -2.9274316 -1.896149 -0.63078886 3.3080306 -2.16511 -1.1342685 2.2710843 3.1740203 0.22213955 2.3886344 2.0371635 -0.028169315 0.7602641 -2.577486 -2.7120135 -2.2170856 -1.3571339 0.40471315 -0.3277462 0.49680334 1.3606138 -2.3713157 1.5652876 1.1093055 2.5581524 -1.442218 2.515203 1.8534691 2.2579381 -1.491822 -1.1155782 -1.5239917 -0.8055291 -2.0743349 2.711512 4.932818 4.4258356 1.0929518 -2.9560695 -0.009817347 0.4046483 -0.2024337 -1.0602514 -1.2028209 0.84715223 3.4891832 -0.5962446 -0.8396008 -2.8498285 -0.02881378 1.8390619 0.160614 0.8283596 0.41326022 -0.61310035 -4.4059525 -0.13156421 -0.068725124 -1.60198 -3.4326456 -1.0356871 2.0234146 0.08616702 0.064287245 -1.4566332 0.9849999 0.36872774 -1.6556674 -2.2607064 -1.8262428 -1.575599 3.26044 -1.1815412 2.563079 1.4274789 0.22619857 3.0906985 1.4930162 -2.681937 -3.3026695 -1.1896033 2.6315975 -1.246704 3.403799 2.3721464 -0.54328173 0.5495217 2.404523 0.6864817 -4.3245974 2.5732567 3.8739698 1.7284068 -0.89418346 -1.57563 2.6874104 2.8001373 0.33228287 -0.91885316 -0.6096044 0.45952165 4.792185 -4.5725446 -1.888829 2.4098492 -3.7004673 0.74993926 4.033125 -2.293497 -4.776542 0.23585318 -0.030690566 0.69674504 4.2637434 -0.37206936 -0.3111564 -3.5757792 -0.35410935 -1.6675761 -2.3043044 -0.8519474 2.60468 -3.430633 6.741096 2.3897765 -2.5053728 -1.6512958 -0.48435655 -0.83050394 4.651225 -1.2653316 2.294737 -1.242826 2.998484 -0.35554725 -1.3393941 0.09056884 3.087312 -0.8518908 -3.051054 -2.0610597 3.0892465 0.8997911 -3.8478668 0.7972429 0.29881695 0.056078322 4.8861785 -0.40715727 0.12915802 -0.36462513 -3.9305615 -1.0760462 1.6127019 -1.3427863 -0.7798389 -1.9461381 -0.49297118 -4.474474 0.99464446 1.5922332 -0.07512237 0.5644484 0.82796586 -1.9201789 3.8935351 1.2510368 -2.2209077 4.692499 1.4807382 1.2085477 3.699373 0.4002123 -1.8504974 0.77364266 -0.3304873 -1.7439983 1.4140775 -4.4290104 -4.5931587 -0.1496933 -3.403976 -0.29688823 1.7451346 -2.5436246 1.0060976 -2.1542583 2.1538622 5.7829385 0.00394118 -0.5523652 -1.2668173 1.1482601 0.48013496 0.00030428357 0.089693084 0.6564528 0.19773467 -2.8631432 -1.131336 2.4582229 -1.661855 -2.8529568 2.9642737 0.40794134 -2.2811708 0.51328605 2.0735102 2.5075922 1.4372361 -0.4513361 -2.4005558 -0.106678694 2.429955 -2.1057084 1.4187651 -3.7226365 -0.27298906 -1.1581126 -2.3704247 2.3459918 -3.139957 -1.5739719 0.10938092 0.9734339 0.46597645 2.0034177 1.233426 -0.17083786 1.3397313 4.5275526 5.1642523 -3.0935047 1.5386846 2.249566 -1.176172 -0.13530275 -3.5289187 -3.0300567 -0.47550312 2.8530436 1.1407591 -1.6072598 2.3493223 -0.44061238 0.95570505 -1.5503842 2.1922216 0.120965816 2.1797757 -2.4912095 1.4383361 -2.031509 1.6078063 1.0786991 0.18109885 1.9529817	4-amino-2-chlorobenzoic acid is 4-Aminobenzoic acid in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is an aminobenzoic acid and a member of monochlorobenzenes.
440082	-1.0828365 2.7027354 -0.3422066 -2.5646873 0.38077542 -5.549144 -2.0765302 2.274671 -2.2725618 1.9692594 2.7971213 -3.5556703 0.54479724 2.0301154 1.8855609 -0.8146983 1.8496733 0.98990875 -4.834501 2.0026736 -1.9357637 -2.7410939 -0.28770193 -4.3606253 1.1403146 -0.31273746 0.22140187 4.3125253 -1.6761509 -2.3272293 -1.0026938 -2.2867157 1.6248163 1.6520485 0.14754283 2.885201 0.9575351 1.8121936 -0.060863957 1.2298399 -1.728368 1.2413348 1.1738408 -2.38883 -1.3346963 -0.63936704 3.3531942 -0.19199537 -0.91462845 3.271091 3.3914099 0.876486 1.4525435 1.4962131 -0.7993498 -0.5866551 -2.513308 -2.7605999 -1.4691901 -0.23954281 -0.91412127 -1.228085 0.010852151 0.12369089 -1.1939592 0.78893274 0.1871226 -0.2667536 -0.79250187 2.094493 1.0396961 1.6150017 -0.25380993 1.3805642 -1.3399864 -1.7333907 -2.8936665 2.7575288 2.1599758 2.50088 0.51850986 -2.6781201 -0.22223885 -0.33074957 0.084490255 -1.3684748 1.3459182 -0.6298788 3.6262624 -0.5637052 -0.23183396 -2.8527012 0.03338238 1.2339336 0.6734413 0.4734776 0.6187439 -0.21542896 -4.0177984 -0.597388 -0.5464759 -1.4248215 -3.7172916 -2.1131742 1.7376912 0.26424468 -0.96136546 -1.5426515 0.9368674 0.95752627 -1.017237 -2.364569 -1.8965379 -0.95782304 4.025353 -2.2447996 2.4222798 0.7284556 0.16714084 3.2530634 0.35877043 -0.25907484 -2.7591155 -0.7891649 3.0121396 -2.4651196 2.0491989 3.9502292 0.004706584 1.3553619 2.3582504 1.2199147 -4.3383226 1.0908102 3.4136486 2.0969281 -1.2794533 -1.5202315 3.042341 2.5163612 -1.5368025 -0.2836008 -0.11607307 2.2459621 5.5465674 -4.381342 -1.0389172 1.6265539 -3.4208312 1.6244651 4.3738027 -1.8293278 -5.73025 0.79311687 -0.7295173 0.8445853 3.333102 0.8977495 1.2025445 -3.334996 -1.7429156 -0.54504234 -0.8612934 -2.3309596 2.399267 -1.8246884 6.0763946 1.879341 -2.9101434 -1.9690893 -0.100850716 0.37194538 3.6082053 -0.30367085 0.7334777 -1.4056296 3.0611238 1.1923138 -2.9826348 -0.28412873 3.5833373 -1.0529498 -4.094527 -0.29031545 1.9088906 0.0744936 -2.8828766 0.98535126 -0.9179806 1.1147723 3.845186 -0.21882641 0.018658206 -0.5357409 -3.7110233 -0.17425072 3.5229614 0.4962735 -0.59498394 -0.4951931 -0.9466987 -4.893981 1.1003458 2.2691617 0.68871725 -0.0704636 0.99644864 -0.4189327 3.4852538 2.4200358 -0.05775498 2.9962182 0.58680546 -0.7586131 2.158214 0.4324691 -1.9387813 1.0795131 1.1111882 -1.9198931 1.0882204 -2.0768547 -3.893005 -0.52825475 -4.102044 0.8680437 1.9194765 0.334848 -0.41588676 -0.98779535 1.5712215 4.002682 -0.38429826 -1.0429912 -1.3865951 0.26152727 -0.71430176 0.1586699 -0.44745204 -1.4978237 0.034796804 -1.2521375 -1.8516878 0.26541582 0.082705215 -2.0385818 0.98024184 0.54824746 -2.280857 1.7297108 2.2442143 3.3901577 0.65989375 -0.14600314 -1.9150178 -0.48978925 1.3201743 -2.135193 -0.17444853 -2.7746475 -1.0086056 -3.0029535 -1.8089318 1.0515164 -2.4626822 -0.61298865 0.00042122602 0.9088828 0.7908498 0.6681375 0.5277936 -0.3044827 0.08792493 4.012154 4.9507537 -0.62867075 0.6982075 1.372294 -0.05103062 0.6724611 -3.4559374 -2.4723406 -1.694105 2.202881 1.8812279 -2.1002162 1.7998068 -0.094624594 3.0374131 0.10080905 1.8217905 0.62242407 3.432042 -1.0452913 0.45847642 -3.0403752 1.769116 -0.9636869 2.021123 3.110469	2,4'-dihydroxyacetophenone is a dihydroxyacetophenone that is ethanone substituted by a hydroxy group at position 2 and a 4-hydroxyphenyl group at position 1. It is a member of phenols, a primary alpha-hydroxy ketone and a dihydroxyacetophenone.
25244519	7.8184767 6.485479 3.1620252 -7.8792734 -7.6054115 -11.274422 -7.650297 1.8899646 -7.9023366 10.581892 15.676607 -5.2153335 9.684621 0.7229583 4.303666 -9.215445 6.46963 -0.037728652 -11.902222 3.0830927 -0.8523766 -7.8224864 -4.8552146 -9.236889 -9.447294 0.20208171 11.377178 16.732967 -4.7988305 -9.948217 -5.2088027 -1.9793993 -2.546465 3.6375666 14.142341 5.964869 3.824432 0.64348406 5.2029967 5.6940327 3.7671375 0.032262713 1.3114531 -2.2210004 -1.2782491 5.729665 -1.7508249 -1.6471375 -2.5460339 -3.7849662 10.82128 1.8340644 1.4825219 5.530921 2.6131973 -0.08261414 -4.1581078 0.7049931 1.915248 -4.5810947 6.323264 -1.0783536 -2.0296056 6.404508 -3.7945738 5.7441244 4.70644 0.3184622 7.594366 -7.7672777 10.816632 2.3346596 -14.641431 -2.2529032 -6.5812607 -2.77815 -12.636238 4.5665855 3.5408967 5.4738617 -5.5915103 -1.6716539 -1.5747921 9.892538 2.137572 -2.8024125 -7.090661 -2.9684258 4.352699 0.20232955 1.004815 2.315827 5.5407333 5.0203395 -3.4864187 0.5264495 2.776971 -2.7382538 -4.523423 -1.1797836 7.5158195 -4.041365 -5.3738475 -2.9585924 -4.2480702 4.4210815 -3.5728095 -2.1779337 3.7529194 4.158589 -0.7201375 1.4877768 -11.678426 -6.9025717 0.8013891 -3.144778 -3.8910952 8.226456 5.3220973 9.8028965 8.70561 -4.7636356 10.857252 0.3622291 4.6521325 -12.328245 9.089943 7.2003775 -1.8776621 6.2071667 3.2552595 -2.005401 -10.743611 6.5827646 6.064172 -3.1724496 -1.0789753 -2.140311 15.697876 7.546894 -0.15203951 0.028060578 1.259696 6.9039593 8.33344 -20.417488 -4.978014 5.7014956 -2.7000844 -3.6975694 -6.765256 -0.054119892 -8.84639 4.0357223 8.372096 -5.3408504 -1.5420666 6.9159827 11.313492 -3.2795544 -11.190177 8.595439 3.0285578 -6.8252554 4.5980372 -1.3683561 3.7008119 12.356096 -7.948755 0.44848132 -0.9546732 13.208326 -1.2544514 6.7142296 -4.420034 0.74829984 9.842841 7.3893137 0.18076985 -4.24835 4.806087 -0.7862049 -10.424082 -1.8973165 -0.38584056 -0.08734414 -12.005836 1.7469516 -1.4999936 0.7354461 6.35865 10.150607 6.04428 -3.3803017 4.7675076 7.3389874 12.603786 -3.198886 6.3881044 3.8953362 1.7166593 2.5178943 0.18896946 4.326246 -3.6459987 -4.4753957 5.878365 -5.601225 7.8363924 -2.017806 -1.8740625 3.7480638 5.9157004 -3.8648016 7.5431385 -2.9396775 0.9213153 -6.791409 3.9477267 2.3332257 1.6893849 9.443089 -7.9040666 2.4620197 -8.124977 6.6586914 -2.564752 2.2991395 -0.20224828 6.766991 0.98291755 5.581731 -0.38987643 -4.6990156 2.4084423 -4.1549926 -1.627428 -8.9129925 -6.8032722 -9.695521 -1.793838 2.4025145 -0.47211337 -5.807218 -1.2478015 5.1983957 -4.143387 2.8671398 -5.0358486 5.2047076 4.1234474 3.9318852 -0.2226609 1.735924 -0.17273706 -3.5410829 5.4833417 0.5503451 -2.557414 -4.669483 1.7047477 -7.5903177 -4.7888513 -3.597991 -4.0512953 7.604125 8.2382965 3.807496 6.3042746 -3.5497355 -4.90434 -3.0004327 4.5226374 6.5494184 -4.6002436 3.99523 0.7409297 6.5989795 1.567493 -0.68783236 -11.208246 12.976796 -4.1929545 -1.568703 1.7184817 2.1572447 0.016289823 1.6183965 4.430973 6.960681 9.786265 4.0745225 -0.028855547 0.45696893 -3.2474527 -3.5077941 -1.4863701 4.209487 7.133611 2.8981707	Crocetin(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of crocetin. The major species at pH 7.3. It is a conjugate base of a crocetin.
6923347	-2.3315122 3.4688702 0.08613177 -2.9768765 -0.119911745 -7.0900335 -2.7451928 1.942734 -2.483717 1.1597091 3.5390418 -2.9547544 1.4932303 2.500788 1.9849651 -2.4714425 0.72734886 0.7401869 -5.861927 3.7350845 -5.0080023 -3.5328145 -1.8792627 -4.6491284 -0.735768 -0.5739521 1.5252475 4.3059936 -2.03559 -4.370035 -2.246932 -3.4763305 2.1926045 1.2773284 1.1934166 3.1168065 1.5791328 2.8600225 0.028696418 4.419433 -1.0117435 0.69686127 0.9955366 -1.7937266 -3.2013454 -1.2924372 3.467687 0.570918 -1.6130973 3.6725552 5.436438 0.75164896 2.698133 3.472289 1.6561085 -2.422325 0.047367066 -2.6532264 -3.5823572 -0.31887555 -1.2263967 0.6353687 1.5361311 0.4869804 -3.6651008 4.058849 -0.15924811 0.15044609 0.34504104 0.5194939 0.26103008 4.1624126 -3.888071 -0.9087358 -2.9278257 -0.16361663 -4.4912305 1.0188977 2.1395679 5.888696 -1.2872192 -2.593277 -0.55289334 1.6764276 -0.19940454 -1.3853931 2.406506 0.39332676 2.7221324 0.6630478 -0.9999863 -0.98788893 -1.4290901 2.279708 -0.949474 1.0473822 0.30249915 -0.14800489 -6.540544 -0.974442 -0.6803442 -1.0845941 -4.9480424 -3.9166222 2.0370843 -1.7916443 0.885255 -4.0499544 0.5013822 2.8400726 -1.5041733 -5.2538376 -4.280323 -0.012844011 4.9695306 -3.9738648 4.876441 2.1272993 2.21895 5.3518224 2.1636612 -1.3269508 -3.9992864 -0.36513257 5.8504357 -5.547107 5.385219 6.4408565 1.0992079 2.6150591 7.3509183 0.551685 -7.5200567 4.203464 5.8913116 1.6612893 -2.0020828 -5.5346794 5.461668 4.6453714 -2.276949 -1.1109775 0.71998626 5.9444833 8.8107605 -6.4859095 0.352987 1.507809 -5.2995977 1.7099916 4.322981 -1.0008974 -9.785386 0.8288805 -0.26886788 -1.2479742 5.1285925 -0.078709766 3.4611726 -5.214256 -4.332787 1.518163 -2.579649 -5.8908334 3.328041 -5.7675185 6.6214867 3.0105457 -3.5575902 -0.6095631 -1.9231954 1.690617 3.6849074 -0.46320432 2.1848934 -3.7827904 5.3163366 3.8717132 -4.3383517 -5.701811 8.099897 -1.013176 -3.320918 1.0747433 4.0706725 -0.73262525 -5.9168835 3.346856 -0.13945958 1.430433 7.947796 1.9513294 0.5820471 -2.5465791 -4.7404547 0.54048914 3.3337147 0.56965697 -0.9188426 -2.1464984 -1.2471721 -7.4754353 2.4159026 2.4283497 -0.85215443 0.3495695 3.1209953 0.44694984 5.022439 3.7666879 -1.1769413 4.333374 0.6571813 -0.30497476 4.8181763 1.8137211 -4.8246927 1.0376961 -0.22539856 -1.1754475 1.3108302 -1.9943508 -4.6497173 -0.8592757 -7.1391487 0.5661776 2.482659 -1.0705693 -0.6124748 -0.116874665 -0.1147508 4.396176 -0.99945873 -1.9039924 0.14059773 0.09943774 0.68972176 -0.5237659 0.09153977 0.8017299 3.6797912 -2.356669 -2.6310985 -1.9156064 1.0663948 -3.3939838 1.3120195 1.2805514 -3.2305398 3.2526178 3.2346456 4.738283 1.0751461 1.2313341 -4.9901276 0.07621655 4.7198706 -5.230574 2.1876917 -3.5877576 0.34006435 -3.2865498 -3.534865 1.3876485 -4.1440024 0.278127 0.06987676 2.3319936 2.9529583 -0.19879867 0.6276358 -0.24754006 2.4636285 8.515483 7.968419 -3.0517833 3.5578556 2.8586495 -1.7893807 -1.5212083 -4.707277 -3.8611522 -4.2610154 4.165061 4.1519647 -3.4245315 2.940254 0.24291618 4.2876554 -1.5966802 6.444994 1.2716781 5.5083733 -3.6586049 0.254391 -2.9139926 -0.15528399 0.38190982 3.400672 2.379365	N-acetyl-D-tryptophanate is the conjugate base of N-acetyl-D-tryptophan; major species at pH 7.3. It derives from a D-tryptophanate. It is a conjugate base of a N-acetyl-D-tryptophan. It is an enantiomer of a N-acetyl-L-tryptophanate.
46173323	1.4335704 3.0311437 -1.078308 -4.421999 -0.36970168 -6.951783 -2.9940274 2.6892364 -3.6535726 4.220001 3.0702846 -6.8417916 0.60569274 -4.059379 -1.3281326 -4.7959065 -1.5773984 -1.7468976 -5.380595 1.3415208 -3.5968785 -3.2090847 -3.478791 -3.348513 -1.7948822 1.9446697 1.3358992 3.3939872 -2.7273 -4.4789457 -1.0164527 -2.592774 -0.9790074 3.6193795 3.6366959 0.16104919 -3.173724 2.2257323 1.0562724 4.9572787 -3.3544238 -0.8857028 -1.2156582 -0.58263606 -5.096591 0.09104343 -1.1488234 0.63630605 -3.465828 2.8298614 4.0383563 -0.38451162 1.4396893 2.2484004 3.0140069 0.0020467862 0.73900956 -1.2795069 -2.5962389 -1.8298984 1.5766547 -2.6245165 2.3652546 1.9291579 -2.7241166 4.0911794 3.3982186 2.1177735 -0.22899175 1.0559785 2.3830104 3.461086 -6.734199 -1.2651336 -3.4339106 -1.7144455 -2.2775817 -0.7415411 0.10079592 5.099057 -3.7044115 -2.5781846 -4.2835574 3.971455 2.0737267 -2.9429872 0.4538973 2.2430153 2.4174478 1.8311749 -0.99028105 1.2169423 -1.9022543 1.8300599 -2.2232974 1.1491418 0.4755366 -1.4367648 -1.8252211 0.24678758 3.2804182 0.1370306 -3.1555917 -1.5095556 -0.3778097 -2.0315342 0.051840797 -1.4574761 -0.8595524 2.6613731 -1.7397556 -0.8386287 -2.9052255 2.0402105 3.9262075 -1.0750589 3.8688502 0.9541039 1.7340236 3.4008484 3.087666 -1.9333571 -1.8635567 0.43987393 -1.5669333 -3.4887302 5.674472 4.9668255 1.0284985 0.046171814 6.4251523 -0.72363704 -2.1371958 3.791386 1.9380814 -0.97437656 -0.030212678 1.2198741 7.3027415 -0.47533065 -0.40382272 -1.9434383 0.49901837 2.2864358 3.9279528 -5.1445494 -0.5786233 3.4991133 -2.814104 0.31216255 0.19575308 0.9455028 -2.7803102 -0.85490435 1.4247218 -0.1577928 5.037586 2.4700384 3.1247232 -0.48338968 -4.8443723 0.29739124 0.2816358 -4.078489 1.6948253 -4.064767 5.106347 2.844994 -3.5592177 -0.69405127 -2.036413 3.493017 0.7456074 1.4331014 0.11168964 -2.940066 3.7617846 4.491758 -3.0682619 -8.44992 2.7474453 -0.26914155 -2.6350951 -0.59761345 2.0676186 0.13325496 -2.7830334 0.2908044 3.6369753 3.8704329 5.601882 6.178432 -0.36641142 -0.24340768 -4.3529544 0.74802136 3.1490326 1.7658178 1.5917042 -0.48079297 -4.136198 -2.087317 1.3934202 4.6275296 -1.4903207 -2.2780657 3.2458332 3.336977 3.5620015 4.1702156 -0.57911634 0.6309831 -0.2510906 -1.6297078 1.7592721 0.93723774 -2.5084543 -0.53818506 2.9953628 0.6510171 0.33521953 -0.5364688 -3.0803835 2.1468492 -5.8092885 0.8707351 -2.1656969 -1.1576941 -4.705142 3.202632 -1.1520528 1.3969417 -4.7438154 -1.0893942 3.3507624 1.957718 4.307551 -2.2766469 1.0419525 -0.39530784 1.7244959 2.7257288 -0.4006004 -0.21818615 -0.10268369 -2.947897 -0.566633 0.8353562 -1.1724472 0.6577945 3.8503766 -0.2630744 -1.5493038 4.248699 0.36565858 3.154109 1.6978041 -3.2451894 1.2370805 -0.51039445 1.7161019 -3.2908483 -0.044328853 -1.4484804 2.8119373 2.1707819 0.35111004 3.6776643 2.7329435 -1.1180667 -2.8679621 0.16322152 2.998769 1.554761 1.5837082 -0.7519162 2.0524845 0.18284443 -0.73739237 -0.23760885 -0.6576478 -1.4000627 -0.3388643 -1.8771447 3.5383549 -1.2652481 0.3310829 -0.36506888 0.31018177 -1.526662 6.2511344 -0.33095556 1.2108868 -2.6981227 -1.4370915 -5.2979255 0.09796454 0.88585824 3.1707418 2.7537801	5-guanidino-3-methyl-2-oxopentanoic acid zwitterion is a zwitterion obtained by transfer of a proton from the carboxy to the guanidino group of 5-guanidino-3-methyl-2-oxopentanoic acid; major species at pH 7.3. It is a tautomer of a 5-guanidino-3-methyl-2-oxopentanoic acid.
4453098	-2.7148027 2.6310003 -1.1294398 0.1966855 2.0168276 -6.998908 -4.0573153 1.8040373 -1.4499687 1.0626005 3.9266524 -2.754288 0.3081746 5.166334 4.602205 -2.5414488 0.41054478 1.0871049 -7.0338974 4.839398 -4.3992796 -1.0910578 0.3571198 -3.6619935 -0.31583443 -2.0442746 -0.8892141 4.310833 -3.94328 -1.1948816 -3.2580495 -1.5730855 1.141683 1.8044281 0.18900113 2.9555233 0.70390666 3.079376 -1.3230253 -0.74261326 -0.0077365935 1.2024529 1.3107046 -0.22212535 -1.4463277 -2.1071205 5.7139263 -2.5376348 -1.169122 2.971226 3.789992 0.9204915 4.004188 2.6938043 -2.454791 -0.88255835 -3.7950344 -2.9966848 -4.0284095 -0.9461117 -1.0419023 0.93025285 -1.5279293 -0.31617686 -2.8460279 1.8089534 -1.5684738 -0.049862858 0.43666357 0.6515472 0.6472529 0.9784349 -0.03813249 -0.043392077 -2.2139997 -1.6275761 -4.9083652 4.8085747 4.272253 6.7390347 2.6786184 -1.6281269 0.03898613 0.80548054 -2.5603938 -0.58292806 0.0657801 -0.61967456 3.9536989 -0.025488555 -1.0017686 -2.2792764 -2.3756695 1.3792641 0.38864893 1.1509676 2.1760085 -1.3804605 -4.7693343 0.5797529 -4.1318755 -1.0340534 -4.5135183 -1.0197258 2.6521153 0.023139477 1.0209033 -5.5039825 1.1960404 0.8434707 -3.599375 -3.3956864 -1.7332212 -1.3218042 5.1981635 -1.9591386 3.4844766 0.7709426 0.06034997 5.960622 3.3351648 -0.85070866 -5.1376243 -2.5180702 5.8570924 -4.5160894 3.896004 1.7736558 1.0725664 1.8762523 4.2849092 -1.7547526 -3.6817572 1.8998649 3.7503386 2.203385 1.255519 -5.978814 0.2794557 5.2344227 -3.9172442 -0.048826307 -0.35926414 2.1239882 8.592567 -2.0160227 -0.75659174 1.2959428 -2.7157342 1.5828588 6.0031466 -2.4273045 -5.9607997 -1.3487843 0.020303981 0.67766595 2.6638117 -1.8673563 1.0676166 -4.0318375 -0.35075244 1.3012233 -3.1218352 -0.5609074 3.3983848 -3.845045 4.466647 1.1769807 -2.4191756 -2.3212996 0.44427812 -0.21616173 4.1914268 -1.7005092 2.4240968 -1.4551897 2.7930892 1.971076 -2.034643 -1.3523365 5.0574403 2.331533 -2.6224933 -0.7000384 3.1906142 -0.21377899 -3.8526099 2.7604547 -0.5504918 0.513244 6.1779256 0.45188197 0.92132646 0.10910216 -4.385853 -1.3676864 4.3254967 -0.50739235 -1.8473618 -1.8709719 -0.16867995 -8.768184 4.252272 2.429805 0.7110618 2.1573725 0.04052265 -0.15980622 4.205466 4.555205 -2.9064183 4.3339825 -0.84858745 0.25725412 4.539899 0.02111002 -1.501919 0.55235016 -2.814723 -2.1297874 -0.068811245 -4.462615 -3.9165695 -1.8720528 -4.2284684 -1.8558345 3.4403713 -0.5758046 2.3891587 -1.3559985 0.14941227 6.205909 2.2144513 0.26052704 -1.3513325 -0.87822235 0.42132342 0.24899334 -0.84274614 -0.8111005 1.8298402 -3.8037224 -1.9560742 -1.0831747 -0.38222054 -1.1193285 3.5668364 -0.53658736 -2.3126125 2.1249506 0.107581206 4.219714 2.5525632 -0.82931036 -5.3665657 -0.08300016 1.5534989 -5.3715796 1.7322494 -2.9629803 0.07349183 -1.6260052 -2.3804665 1.8507408 -3.950624 -1.9586687 -1.4930692 2.2988648 -0.025268214 3.7056432 1.9363708 -2.0032372 0.52076375 8.140686 8.00161 -2.4931736 4.091941 1.7144175 1.7087011 -2.757328 -4.4082856 -5.6356344 -5.416269 4.9879484 4.7645464 -4.7299542 4.5842667 -0.69425666 5.052298 -0.53350675 3.9867702 0.39800847 5.4090524 -2.1787848 1.4768698 -1.0655079 -0.7080928 -0.12665042 2.8635635 2.3652933	Indoxyl sulfate(1-) is an aryl sulfate oxoanion that is the conjugate base of indoxyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an indoxyl sulfate.
9742	-0.51238894 2.578629 -1.7373888 -0.5841156 2.1658692 -3.6831217 -4.6677074 1.3353 -2.1748466 1.6804694 1.7566991 -2.90291 -0.30325708 3.1268632 0.7603486 -1.2872806 1.2327955 -0.65521085 -4.5524673 1.9954717 -2.5672932 -1.1810212 -0.20410363 -2.2129076 0.32022464 -0.2860162 -0.39711788 1.3260112 0.21158212 -1.5648504 -0.6325318 0.024918701 1.2134874 2.0356371 -0.6026644 1.477483 2.279601 0.99480873 -0.11059857 -1.628192 -1.6859102 1.2185756 1.5098314 -1.8716486 -2.108564 -1.4109708 2.6192887 -2.0598311 0.11290752 0.9762801 2.376957 0.7321668 1.4387339 0.6054534 -2.5965233 0.23289767 -0.85838556 -3.344717 -2.062282 -1.0736456 0.57256067 0.3974265 0.37956506 -0.15633494 -0.4625765 0.7389778 0.12443033 0.12785242 -1.0269599 2.0563083 0.21132731 1.3816298 -0.55094707 -0.10749075 -1.0942348 -0.7319609 -0.4325654 2.7553997 3.5662 2.5719385 2.2051082 -1.898229 -0.18624172 -0.37915963 -0.43508655 -1.2570155 0.65513396 -0.27662385 3.8183465 -0.6710711 -1.9151131 -4.024919 0.031480335 -0.3190272 0.37838888 0.37134397 0.27822408 -0.7268221 -3.6037645 0.4305989 -1.0064124 -1.6327462 -1.4259418 -0.77811676 1.0447723 1.6728958 0.8621649 -0.9458518 1.0153006 0.12176655 -2.1360295 -1.5939133 -0.8466084 -1.1962758 2.8142347 -1.8936523 1.6366746 0.7973016 -0.09499013 2.2449784 1.3651443 -2.036659 -2.9438 -0.40075862 2.4862764 -1.6293638 2.303663 2.3695261 0.0770942 0.50418174 3.0241463 0.20657182 -3.062561 0.43557 3.389432 1.469337 -1.0244416 -1.6555684 -0.15123977 1.4702904 -0.2092238 0.40178472 0.6742684 1.4425409 4.1506763 -2.9497228 -1.0313307 0.84608597 -3.059322 1.1909251 4.0840087 -3.01506 -3.9834862 0.64431596 -1.6034838 0.31706253 2.6349843 0.21231472 0.07784158 -3.497807 0.41926405 -1.5535336 -1.2664022 -0.9477594 2.113099 -1.7545882 5.025512 0.58492804 -0.4105659 -1.2064159 -0.6210221 -2.0277166 4.3340716 -0.5718205 3.3549795 -2.0113268 2.2885342 -0.89298517 -1.6625267 0.3821778 3.874582 0.34998956 -1.8572541 -2.2005184 3.4608173 0.7657739 -3.5060847 0.24786457 0.62175214 0.8588353 4.5798774 -1.2338837 -0.8348078 -1.2887299 -2.6998143 -1.2610615 1.2239487 -0.4308192 -0.6721338 -0.21623576 1.0520331 -3.5846179 0.59708077 0.29642934 0.14619884 0.68940276 -0.25481215 -1.5319538 3.491462 1.3004897 -0.9450014 4.42746 1.0034051 1.7404987 3.182643 0.8285753 -1.086902 1.7872262 -1.9444337 -1.9762149 1.5075729 -5.019107 -3.5331502 -1.3186878 -3.1314828 -0.22315285 2.0670915 -1.4071081 1.1328306 -1.7035064 1.4033096 5.195735 1.0905274 -0.87579876 -1.1451769 1.1488298 -0.8788606 1.0118742 1.8093625 -0.98383015 0.6966636 -1.7836643 -1.6099399 2.4147356 -0.87277263 -1.7085472 2.1614623 0.19324362 -1.7976811 0.95269024 1.1242543 3.0786994 2.3769705 -0.057688694 -2.024803 0.3961537 1.3017032 -2.1803133 0.65215945 -3.3444955 -1.0210341 -0.47311047 -2.1991067 2.7145984 -2.807528 -1.5677562 -0.6678454 0.59989977 -0.32155985 2.2041786 1.072751 0.41382903 0.9778009 2.3569198 4.860746 -2.36297 1.6980077 2.114572 0.17955469 -0.29161626 -2.3436916 -2.6213803 -1.205317 3.0309339 0.9257963 -1.3688277 1.8181664 -0.85110134 0.5346967 -0.7901468 1.0436505 0.5832994 2.9235866 -1.0583724 0.9876595 -2.76208 0.9026189 0.90117794 -0.04593861 1.703021	3-fluoroaniline is a derivative of aniline in which the hydrogen at position 3 has been substituted by fluorine. It is used as a pharmaceutical intermediate. It is a primary arylamine and a fluoroaniline.
135398638	-2.103599 3.994553 -1.2267592 -0.038513385 1.3622619 -3.5722055 -3.175105 3.1601913 1.3420299 -0.08260554 1.0800449 -3.5863888 1.7835736 5.462489 2.1600995 0.5540757 -0.19344682 1.8805377 -6.9740515 2.347346 -3.9297988 -0.9892771 -2.391016 -2.117372 -2.1196272 -0.41688544 -1.3819896 2.2470715 -1.1221584 -1.7877256 0.54735357 -0.12220802 2.3354871 1.3285152 2.9733672 1.7919273 1.6048902 0.9837519 1.3972168 -0.7461791 0.5795322 -0.7277067 -2.185742 -1.720063 -2.4496338 -0.9808904 2.4241016 0.38747892 0.996238 0.57526505 2.4743884 -0.7280605 1.876173 2.502314 0.5073024 -3.480546 0.4292579 -3.3605561 -3.3717744 -1.740916 -2.93725 0.5610306 1.7511097 0.43073207 -2.6592252 0.19956492 -1.5910759 1.8554542 -0.75198555 0.97521913 -0.48825443 1.3039364 -2.259632 -2.583553 -1.2706052 1.1012259 -3.0143492 1.3199275 2.5041654 4.3079467 0.92771614 -0.56600314 2.7447484 3.2973142 -2.0998147 1.207112 3.6125586 -0.28837085 1.1469572 -2.4121587 -2.5936105 -1.2423617 -0.1602327 -0.65418696 -0.89773476 1.2301766 -0.48021054 -0.057035506 -2.7519517 -1.6086076 -2.3830278 -0.61154985 -3.119794 -0.8845967 4.0234857 -2.4285078 3.2480986 -0.97236204 -0.6550721 2.5025687 -0.26159048 -3.2210891 -1.1277777 -1.6282719 3.5600798 -2.334675 3.2311769 1.038853 4.126978 3.1508262 2.2963567 -0.67274445 -5.615415 -0.47247818 4.140441 -1.4325175 5.726873 1.0347378 1.8649449 2.8564956 4.10338 0.28814495 -4.9014826 1.8016008 6.809325 1.617586 1.0244341 -3.4836123 4.291658 7.0018945 0.3534952 -2.1709917 0.92023504 5.29263 3.9101803 -1.9570996 -0.5344691 2.1809287 -5.6136675 0.43494454 2.8358266 2.1203475 -8.940728 -0.8616109 -0.2909512 -2.4367025 4.6564445 -0.0956323 1.487651 -4.4306474 0.43167955 1.7363559 -4.6809807 -1.5928301 2.4775186 -5.9939814 3.5981483 1.1384118 0.30342394 -1.2530506 -2.391393 -1.8521571 3.6896117 -3.17072 2.6859198 -1.2861477 -0.5612994 -0.25433463 1.4145104 0.9244227 2.8244848 -1.8151548 0.93997264 -1.4424807 5.0891547 -3.45433 -2.2710156 2.2150688 -0.8679273 -1.7303691 8.035374 1.2052689 -1.1111392 -1.7757721 -3.0845642 0.054366555 -0.6134054 -2.5716343 -1.6492164 -2.384845 3.5088673 -4.960964 3.0230477 1.2835913 -0.7967462 3.4351597 1.7515804 -1.9652511 4.3071136 3.4102464 1.4104675 4.8042393 2.9227695 3.7552867 4.2208056 2.7626355 0.25020313 3.4708376 -1.9012978 -1.0864122 0.55935717 -7.0159097 -2.5253575 -1.5757924 -3.9335177 -1.8004248 2.1317132 -4.328456 1.7093087 -3.6254106 -3.2277966 2.698718 0.4069702 -1.3868263 0.2096507 -0.12135501 0.5792371 0.05606398 2.9820113 0.19428723 1.4423332 -4.473415 -3.5971177 -0.6543255 1.6408832 -1.2376485 1.8285878 0.75279415 -0.3124367 0.60549474 3.3352826 1.7277113 1.1766878 0.6839597 -3.1698506 1.2862955 1.8904206 -6.205571 0.6699544 -2.0143368 -1.8820896 -1.7716129 -3.3997858 2.515205 -3.6631324 0.49423394 0.45349926 1.1447572 0.504488 0.74338204 0.84567636 1.5347877 0.13331568 3.2898705 4.7354913 -3.0739167 3.6429534 0.42706347 -0.9225084 -2.5787063 -0.6209557 -2.3742344 -2.3895993 2.0246024 1.8379691 -3.7041032 -0.22422805 -0.13309221 1.3504509 -3.1116815 1.7561159 0.22290434 1.845293 -1.9779985 -0.42985928 -0.81151474 -0.21407874 0.36307743 0.4562112 0.4394108	Hypoxanthine is a purine nucleobase that consists of purine bearing an oxo substituent at position 6. It has a role as a fundamental metabolite. It is an oxopurine, a purine nucleobase and a nucleobase analogue. It derives from an adenine.
6857431	0.30343774 1.1570395 -0.039505806 0.03352574 -1.13979 -0.5526747 0.21413165 0.10069998 0.03692072 1.1885375 1.4279432 -0.5529816 0.3299748 0.5800155 0.5601313 -0.8932236 -0.11455959 -0.47813213 -1.73985 0.9843722 -0.83646685 -0.6361799 -1.3851548 -0.08485179 -1.3741505 0.45812356 -0.5493005 0.4402808 0.045571998 -0.9159996 -0.7314936 -0.14493695 0.7185252 1.130721 1.2745249 0.20483555 -0.32450208 0.34231076 0.8656422 0.26527807 -0.75746095 -0.53161675 0.11192114 0.029111989 -0.2853534 0.6635064 0.7645449 -0.67515117 -1.292808 -0.540967 1.3703971 -0.6923753 0.88231796 0.71345466 1.1626872 0.90873593 -0.31804612 0.20832653 -0.42057604 -0.17153895 0.7203228 -0.9569918 0.12862799 0.7423817 -0.0970545 0.50841844 0.46389028 0.04682266 -0.37251166 -0.2007174 0.24798287 0.3286198 -1.1854068 -0.22727257 -0.5017369 -0.16958664 -0.290877 0.22101572 0.18429348 0.28668112 -0.27056026 -0.7790833 -0.4253187 0.55060464 -0.27316314 -0.6127688 0.66063213 0.5536111 0.9143129 0.13263714 -0.092518985 -0.40994915 -0.11831099 -0.38211992 -0.33189717 0.1695559 1.2566537 -0.43745208 0.021315366 0.2512428 1.2654153 -0.1405424 -0.8962873 -0.23495288 0.12251504 -0.010109564 0.25378937 0.7575067 0.33043775 0.734766 -0.73775524 0.37172616 0.31316754 -0.33083317 0.5396823 0.49007836 -0.6140384 -0.833455 0.55623 0.45011318 0.53383046 -0.5280772 -1.2544696 0.01795703 -0.32837865 -0.37647146 0.59172404 0.64040565 -0.1189307 0.6553579 -0.1751487 -0.27736554 -0.83177227 0.0049778447 1.0552266 0.13746968 1.129648 -0.39244577 1.2265487 -0.2446967 -0.03530121 0.9222136 0.6935288 0.44792134 1.28132 -0.7827039 -0.8787586 1.3907287 -0.07243271 0.061645217 0.20821989 -0.18144731 -1.0298442 0.15376087 -0.04518548 0.4281291 0.8587281 0.62214303 0.10066076 0.13156378 0.07778289 0.49514598 -0.62239224 0.57546747 0.31385973 -1.0223699 2.0270054 0.7843955 -0.5837094 0.19283645 0.3435599 0.41278383 0.42349562 -0.28697544 0.2818967 -0.307647 1.1831706 0.39846966 0.6776837 0.24130525 -0.69449914 -0.00083412975 -0.85768586 -0.6850888 -0.1730873 0.05972445 -0.8614365 0.32965663 0.6698508 -0.13589509 0.9853985 1.4397517 0.014625439 -0.13249291 -0.3563503 0.59526896 1.0084267 -0.4434751 0.528314 -0.027417257 -0.2707645 -0.1461506 1.0582287 0.9428196 0.25519583 -0.3696543 0.17599067 -0.057715025 0.73810196 0.58547556 -0.2739942 1.0334702 0.32421237 0.037896294 0.98983854 -0.08637883 -0.40353784 1.0450168 0.8165937 0.75071275 0.53824663 -1.2823788 0.1957981 0.70148563 -0.9832884 -0.9074048 0.33468574 -0.87055784 0.24880941 -0.09508438 0.2956245 0.82960254 0.3456506 0.45124313 0.31807125 -0.16920575 -0.35067728 0.08966391 -0.037455797 -0.45764136 0.3401072 -0.79939264 -0.5937215 0.3930067 -0.20865005 -0.10161517 0.08121945 0.08203681 -0.54713 0.04038962 0.16377504 0.18489039 0.8401396 1.4596987 0.38078028 0.13645981 0.0035254695 -0.80169874 0.17432131 -0.07600568 -0.13090451 0.18413311 -0.52223945 0.090061724 0.13844965 -0.55984247 0.64980316 0.036542196 1.1238358 0.13233942 -0.16785622 0.635712 0.47038636 0.49851927 1.0109138 0.01929525 0.9328206 0.49235675 0.07580903 -0.22443807 0.26314035 -0.77468586 -0.96195376 0.4145645 1.2290033 -0.72122926 -0.63013756 0.12828797 -0.021280233 0.8978285 1.2151642 -0.358349 0.80153084 -0.7123196 0.5311826 -0.7105227 -0.08420081 0.8412962 1.3405322 -0.35166773	Arsenite(1-) is an arsenite ion resulting from the removal of a proton from one of the hydroxy groups of arsenous acid. It is an arsenite ion and a monovalent inorganic anion. It is a conjugate base of an arsenous acid. It is a conjugate acid of an arsenite(2-).
24778955	8.898317 17.548206 5.256202 -13.09497 2.37804 -13.06798 -11.479429 5.9267235 -17.407494 14.219838 27.237305 -14.285811 9.13559 4.2744517 2.7194827 -9.694162 6.2510056 14.458853 -28.169266 4.3065987 -4.859936 -6.2013354 0.80244577 -20.196413 -13.737655 13.5955 1.2084316 26.407658 -12.31351 -15.822197 0.18683863 -13.370868 -8.850285 9.939194 27.90448 16.297964 -3.361146 27.542389 -1.117496 12.466766 -0.2787999 -19.362 -6.581326 -7.590531 -22.6305 5.7556496 1.7103724 3.7066896 -5.0745707 8.209476 21.792973 9.115342 17.856056 10.32387 11.466238 -16.064726 -1.9127022 -0.1370823 -2.6745484 -11.081121 0.20483485 -22.83103 1.0334834 27.88292 8.121205 4.2269745 4.4854116 -3.2466202 13.735484 -17.648325 5.476731 -1.911322 -11.957461 8.599908 -2.1323133 8.094125 -11.231874 18.028408 8.748758 8.088425 -10.314031 0.99961317 3.2390785 20.251635 3.9122474 -0.8292233 3.975288 4.175203 27.452457 -17.499613 2.908864 8.621917 19.39156 -6.6243052 -6.783458 -0.6036521 5.6123204 0.7481654 9.758895 12.0182705 12.075968 6.2972555 -10.644773 -1.8791529 -22.979506 10.69442 1.2672046 -3.3115485 11.65541 22.011202 -13.335055 3.3505332 -26.296513 -8.452747 3.2439806 9.905344 -14.786844 13.643984 14.888248 18.9318 32.515366 1.1764843 -1.7088385 1.7897234 18.635612 -47.665783 25.02746 33.253033 -5.638453 25.714972 23.845474 -17.996086 -11.583914 8.7477255 19.70852 -5.5285263 10.428734 2.7431626 29.457382 8.967349 -10.007765 1.4345345 4.2587223 9.604294 25.069798 -35.2901 -6.171076 26.830564 -20.64627 -1.0748451 3.2400486 -1.9078954 -25.068937 4.3516984 -8.575222 7.9793577 4.133947 23.830297 36.20581 -7.1092114 -24.253147 13.56144 -9.418585 -14.191253 22.737444 0.5005971 8.368139 24.909065 -11.013238 15.894701 9.113724 21.215511 -1.0132828 7.7093673 -2.110448 2.1194963 33.705902 8.197256 -18.034472 -17.656813 1.5641505 7.117782 -11.198182 -4.0570354 16.932726 6.8327436 -9.536772 0.27229857 9.37346 15.927962 7.1914196 29.896477 0.7303431 -4.489873 4.0861025 7.694111 10.831336 12.091416 10.651093 6.554973 -8.397513 1.0552639 6.6263075 2.453224 10.578642 -10.034454 1.865612 -7.7516575 6.326032 -0.35344958 -11.36945 2.1066353 13.196687 -20.570398 2.388415 -3.9392767 -1.2104231 -8.780116 20.526447 -8.27108 -9.062623 19.996391 -14.716998 8.047263 -38.510063 6.557174 -17.691935 -3.2089493 -9.619098 12.149717 12.338758 7.5233335 -5.736281 -15.225089 7.9160337 1.8267711 27.037392 -5.929825 -18.07711 -9.542324 -4.1293473 -2.1524856 6.7425146 -8.19275 3.5584536 9.247607 -2.3926709 0.18597658 -7.0247273 25.120165 15.867527 4.8308105 -0.38204107 2.1144109 8.440249 -9.177419 18.569216 -11.087793 -18.17804 -12.67951 11.128077 -11.769677 -6.1533217 -12.159314 13.775768 2.0346625 10.046544 -10.695401 18.728025 -7.3931394 -12.749322 -4.331101 4.3780875 4.405861 1.7811422 30.779493 -3.8446493 -4.4149466 18.162443 -10.546872 -10.868487 6.731553 -11.038343 2.4785986 18.093632 15.438828 6.333973 -11.868541 13.914529 13.6321745 15.323164 6.447522 13.479891 -4.755861 13.801509 -8.2307415 2.9426064 5.614715 4.4562473 8.179129	1-[(9Z)-octadecenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:7 in which the acyl groups at positions 1 and 2 are specified as (9Z)-octadecenoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an oleic acid.
46878430	5.659928 15.100671 3.309505 -1.1153212 0.98110723 -18.587805 -1.4365792 9.677154 7.932065 8.262879 10.858465 -8.790685 -4.9675508 10.084788 1.993406 -6.3902774 4.2499394 -0.9267664 -22.379465 9.253954 -12.380651 -12.298801 -11.920269 -6.070627 -13.12259 3.002556 -1.4524426 10.098474 -4.5657053 -9.628718 -2.0142229 -1.0545855 2.0276322 9.2038965 15.0716715 3.8739936 2.8166642 8.587261 -1.1781558 -1.931365 -9.490213 3.5036597 -2.024594 -6.3885593 -9.858088 2.6717112 7.099602 0.4047582 -3.394119 4.021661 15.519189 -2.4997218 8.876116 4.193511 12.666736 -1.6645981 -2.1495147 -2.831448 -9.494089 -6.660487 6.1215634 -7.888746 5.6596074 7.659712 -2.1252666 0.18392098 5.397632 1.3536255 4.850655 -2.5715356 1.6863484 6.941516 -13.330637 4.9856577 -1.6046726 0.6261364 -13.610579 8.543836 2.6180167 3.3191175 -3.9132574 -9.331978 -1.2007558 0.22246839 -0.8206733 -1.7287045 13.231996 8.473206 10.694269 -4.363166 -2.8063424 -4.1665792 3.7597158 -0.4740165 -6.771395 2.5734723 12.339488 -0.65977407 3.7547803 0.7593703 8.12059 5.1749687 -10.376674 -2.25763 -0.20428121 -2.9667926 2.5807753 -0.45387453 5.833784 12.402313 -11.031126 -4.7482476 -4.8848553 -2.4534655 14.797537 0.77214515 -3.123522 -3.538576 10.60521 5.9256077 13.13842 -1.6935073 -20.199415 -0.7399556 6.388975 -15.269784 17.843199 13.530242 -1.8910813 14.627154 5.242403 2.1420355 -12.879347 10.363724 19.227758 2.3219113 10.285932 1.2690727 15.891918 9.090631 -1.6522442 -2.645407 1.2466216 8.007271 21.847898 -11.209224 -2.5754387 20.42503 -12.3178835 3.534903 11.832833 1.3254809 -17.835766 -1.8219222 -1.2723955 8.022157 13.762958 14.301086 13.734447 -6.0185337 -7.9405622 1.2123725 -15.412873 -5.5516357 4.642606 -8.312133 23.503067 6.341809 -12.132498 -0.22835124 8.902801 8.8831835 8.664093 -6.5396595 -1.0851965 -4.6473927 16.871738 6.9653096 6.457592 0.015806466 -4.0175195 0.6448295 -6.9241157 -3.451634 3.7926006 -2.3602839 2.3531122 -2.8233883 3.713996 -3.0825083 8.862365 8.672814 2.8835971 0.46815726 -4.6118 6.103673 3.5385668 -3.9642117 -5.689671 -0.68647015 -7.981863 -6.8991103 8.259847 12.558762 6.837466 4.167066 -0.5538024 -2.9306586 8.496923 9.470368 2.5355139 0.27546868 -3.8015752 3.8222742 -4.3240967 5.9256773 -0.9022874 7.427729 11.270364 -1.4967458 -2.7991235 -11.709265 -4.1157527 4.6812778 -9.959492 -10.853299 -4.979562 -2.332929 1.7631296 -2.2343588 1.6356164 9.96192 0.5864797 0.64910764 -1.6207094 -2.518556 12.218434 -3.16406 -4.13385 -5.470423 4.46618 -3.7906795 -2.4995956 -5.697538 10.114921 0.42109984 0.7316077 -3.1496046 0.05620505 -0.31845337 6.4498415 6.3396964 4.4481735 3.1091533 1.9180727 8.094322 -0.8840779 -14.252361 -4.818323 -0.113836445 -1.4901981 -1.3969686 0.078596964 -0.9989481 5.7631054 -5.66793 2.6928377 1.377705 5.1140985 -2.820349 0.5114775 6.0484366 6.8834734 -5.126481 18.220163 9.865792 2.7218277 -11.829024 1.675338 5.169 5.53514 -9.4542055 -9.569971 -0.4928726 10.025068 -9.640069 -1.5772159 -7.1728373 5.330429 0.53208745 7.6798244 -2.0622396 13.971028 -7.7468643 4.288796 -9.932124 -6.9722505 5.140115 5.308811 6.55796	4-CDP-2-C-methyl-D-erythritol 2-phosphate(4-) is tetraanion of 4-CDP-2-C-methyl-D-erythritol 2-phosphate arising from deprotonation of phosphate and diphosphate groups; major species at pH 7.3. It is a conjugate base of a 4-CDP-2-C-methyl-D-erythritol 2-phosphate.
6437847	3.672511 5.48809 0.9220483 -6.0635386 -0.24961556 -6.770884 -2.9086928 4.0729766 -6.2431655 4.9258604 7.1815796 -7.8088627 2.9539905 1.479612 0.784075 -4.60922 2.3159723 4.3083124 -10.437585 2.7077167 -4.3001003 -4.033256 -1.175879 -10.465131 -3.836652 6.0245776 3.1935663 10.754495 -5.913933 -5.8000593 -1.4343238 -3.8044043 -1.5439153 6.0725822 8.746789 6.652927 -2.4132297 8.951324 -0.779916 5.936435 -0.77343917 -6.2633724 -0.07743542 -1.1802773 -8.462367 1.5818039 -1.6950971 1.7045327 -1.6191936 3.387229 5.6157646 4.0512724 4.392785 5.309246 2.31938 -4.59887 -0.57807666 -0.015007272 1.8009415 -4.0840635 -0.18700695 -8.624913 -0.034028202 10.003397 3.3312423 -0.25754067 0.8671536 -0.10703331 4.473922 -5.56301 3.7292898 -0.46317434 -5.5550056 3.6051264 -1.5971662 0.522662 -4.38131 6.3772364 1.6026052 3.1197414 -5.0271115 -1.5963674 0.634265 8.177112 1.7445626 -1.5846289 -0.8162931 1.3471392 9.257069 -4.6763973 2.7341607 4.30462 5.923441 -1.0062577 -0.38663095 0.14749211 -0.02136898 -0.59367657 2.1302664 3.837918 3.9694848 2.2639112 -5.3658366 -2.0766551 -6.0362573 5.724445 -1.5018903 1.0208938 3.5175617 7.7021213 -5.529278 2.081124 -9.022696 -3.190717 -0.5820855 0.110767476 -3.5117562 4.624985 4.829525 8.9708805 10.880403 1.9539913 -1.6506847 0.43464097 4.9648957 -14.477073 7.208285 9.614472 -2.4820366 5.8286285 8.99715 -5.3167176 -3.6733987 2.6465971 6.389583 -4.3832316 2.273529 2.4147735 12.299504 1.4611382 -4.9750113 1.2219985 2.7819185 5.2419415 9.001565 -13.127456 -4.9348893 7.617119 -6.148744 0.18935373 0.4676658 -1.2323273 -7.5398993 2.8964753 -1.9426165 1.8002877 2.4408607 9.133747 12.904311 -0.7837274 -9.947828 4.6890473 -2.2972713 -5.8123736 6.2904525 0.1110664 5.1721344 8.757671 -3.9333358 5.159901 1.7310601 8.795843 -1.6430459 2.382073 -2.8652887 1.3091961 13.127328 4.587797 -8.453568 -8.314067 2.6435795 0.9544957 -6.771159 0.12884021 6.370491 4.656972 -4.6507945 -0.8793114 4.2351956 7.045271 3.8498425 11.19049 0.12813441 -2.8909495 1.0338149 4.3618865 4.964265 4.4411516 5.9415536 0.95729995 -3.0916028 0.9274821 2.5463593 1.8767469 2.6568522 -5.354775 1.0769564 -2.7056808 2.62145 -0.8262831 -2.5105913 1.5185331 4.447555 -8.596902 2.8733034 -2.7008507 -3.4996963 -4.1431165 7.0828977 -3.2259152 -2.6705213 6.8547716 -4.370494 4.7613554 -14.2544365 2.3326902 -6.0794716 1.6783502 -4.5932856 6.1674066 2.7900887 2.00056 -2.301908 -4.341158 1.9946315 -1.02001 8.191282 -2.2976632 -5.940338 -4.4262986 -2.2586963 -2.0031633 1.4541612 -2.899359 1.3536423 3.666882 -0.28116208 -2.0756457 -4.1669927 6.355366 6.7649703 0.7900607 -1.4276512 2.0520852 2.0431302 -3.609149 7.535671 -3.2073452 -7.006906 -3.7673962 3.0102801 -6.2012544 -1.7640723 -2.993977 3.7273488 2.047946 5.5448875 -4.1206203 6.8490944 -3.138842 -4.9679303 -2.5192807 1.8094356 2.7102354 0.4998771 9.841151 -2.0738423 -0.1440011 4.957018 -4.514876 -6.6130285 2.848429 -2.9104671 -0.5450279 7.425834 4.015333 0.65525436 -1.3694513 7.2284803 4.9660873 6.7816367 1.9376825 4.8755636 -1.0390651 1.4908606 -4.195923 2.7530115 1.062577 4.8193865 3.7673106	13-HPODE is an HPODE (hydroperoxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z geometry, respectively) and the hydroperoxy group is at position 13. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 13-HPODE(1-).
72199331	-1.5264047 7.546022 2.9252996 -1.5019264 -0.5604398 -11.988528 -2.509278 -0.28186724 6.2241163 5.2911057 -1.0327098 -4.4672112 -5.8667226 9.315304 3.3228064 1.5005815 5.21838 -4.176171 -16.241001 8.411594 -4.983512 -11.769594 -8.063655 -4.3167143 -7.174563 4.754724 1.6727517 5.758484 1.6665841 -3.6513667 2.271155 -2.012354 2.3636637 5.8592057 12.467569 0.54398775 -2.2747097 5.994387 -0.74376833 0.60239375 -9.317438 -0.77607286 0.791505 0.8012826 -1.1746938 -0.14027008 1.1774569 3.5108638 -1.6921743 14.291909 5.8041525 -3.6115685 7.5381303 -1.5918548 9.689902 0.5303392 -3.5015073 6.356096 -2.725043 -1.017916 2.5273116 -6.654184 0.20857355 5.6367474 -2.1108885 -0.6855419 0.7754681 4.0682645 -2.574409 -6.2219334 -0.05964679 4.386783 -4.999758 1.4845026 1.0543416 -5.1179037 -8.074259 8.426235 0.81036836 1.3908266 -4.1020074 -4.8348966 -0.8533385 1.46741 1.8548284 -1.94757 9.037956 -0.48605028 7.8905334 -2.9292414 1.0840867 -0.97170645 0.31490558 0.12185051 -0.6103035 -0.64360535 4.295842 4.4552875 -1.5085593 -3.791936 6.886364 -1.3470156 -10.884847 -0.8776324 8.630102 1.6910125 -0.5651231 3.1915774 0.8657229 2.0863297 -5.134562 2.1209726 4.1512837 -2.4244177 11.406722 -8.17082 -1.2089084 3.2694764 7.2738137 5.3192716 6.9739947 1.4679013 -9.75366 -2.474648 3.3542986 -11.703908 9.831457 5.7923627 -8.316915 6.297767 1.9516226 4.9568195 -8.369734 7.3329744 15.77881 4.678334 6.4077106 -2.8518145 12.032652 8.943236 -5.9861712 1.8005965 3.1379404 1.8458885 12.813929 -4.917003 -5.6563435 9.264553 -9.504059 3.4312575 7.1319256 1.2458583 -10.419148 1.5654954 0.2936579 2.5943205 15.294094 5.1795235 11.324078 -3.73002 -11.337917 2.6874852 -5.011847 -2.0368626 1.9124434 -1.9126275 17.630693 3.382915 -7.2577767 -0.68855476 4.7705793 6.916634 5.362467 -1.5435089 -1.7953663 0.5305172 5.7078133 8.574294 -2.1519012 0.8813908 -6.2182517 0.6235653 -7.4347277 -0.3194903 1.0871075 -6.2088776 3.6895678 -4.553247 1.8692229 -0.5416909 4.741895 5.1824245 1.0967638 4.0796747 -0.26466936 5.993061 1.5903513 0.4918626 1.276078 1.8336166 2.622797 -2.4371107 5.268774 8.280739 2.7497435 0.05989237 -0.69974375 1.240203 2.5321333 7.3808355 3.1538336 1.4242243 -3.6176271 -2.863131 -3.580465 3.6917448 -2.8540547 1.940773 3.9434304 -6.488466 -0.29367888 -4.7059493 -0.69108355 7.568643 -2.174973 -8.734113 -5.330093 1.2226785 2.6947126 -0.47677314 1.6713107 0.46510553 3.1064427 2.8718562 -1.767552 -0.8665584 6.4153185 0.38251445 -5.5940485 -2.3300622 -5.259515 -3.3386004 -3.0915825 0.58532065 6.7261295 0.55244905 -1.2453775 -1.855088 -0.98150414 -2.8553755 2.9029095 2.8721411 -4.3722134 6.0779204 5.7719345 3.985409 1.4994482 -10.915655 -4.052138 4.337763 -6.1412673 -2.6131368 0.08542229 -0.8241374 -1.4866675 -2.0864625 4.8929725 0.669506 5.1038656 0.037781805 0.27118367 0.6716402 -2.3469827 1.3861349 10.160567 7.6744304 0.35630515 -4.0325637 3.7351923 2.7599468 -0.5002607 -3.854861 -0.0640559 -0.50128984 7.817849 -8.614828 -5.349846 -2.861175 7.3094273 4.738764 -0.2529148 -4.662023 13.354712 -0.94175047 0.8573792 -11.355793 1.9046507 -3.7851923 6.2926154 3.7658417	Validoxylamine A(1+) is an organic cation resulting from the protonation of the amino group of validoxylamine A; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a validoxylamine A.
44468060	-2.8182447 7.781551 -0.0009301901 -3.0617185 0.31399775 -20.707664 -5.3542686 3.0498953 7.7923536 4.5435653 6.2380123 -11.869569 -6.5416083 17.606628 10.37109 -0.9056395 9.88015 -4.70672 -27.75841 12.162838 -7.9420342 -15.106866 -6.4831057 -9.027416 -3.9633965 1.2139672 -0.30486462 12.321194 -1.3036168 -4.771003 1.8744386 -2.3200703 7.8290405 9.843858 13.0369625 2.6354017 -1.8084726 7.507812 1.6869464 -2.6725824 -10.49202 3.1618843 -1.7882124 -5.518203 0.56710124 -2.096923 9.064365 0.058039766 0.1376813 21.877636 11.049511 -2.676778 9.088617 4.116991 7.427514 3.0043151 -9.865527 1.7884609 -6.15908 -1.8841802 -0.42152116 -8.640288 -1.9470028 5.0116696 -3.7012212 -2.1227713 3.843063 6.4705567 -2.487075 -1.774411 3.580161 1.3145437 -5.505194 4.3225813 -1.2483273 -9.016185 -17.760736 19.377512 7.975189 7.698818 -4.215098 -10.1772375 -2.1561115 1.1499873 3.156843 -2.6977024 6.1599913 -1.5515561 14.65474 -7.3394837 -0.6861959 -9.04562 -1.848239 0.24008848 0.034953147 -2.2716992 6.086088 2.5411172 -5.5659647 -2.9756818 5.2682166 -8.322013 -16.647762 -2.5900023 14.565557 4.7799144 -1.1376562 -2.2483397 3.6269543 0.15620717 -10.074926 2.57436 2.3563278 -1.9435982 19.329136 -11.523321 -2.3249738 1.039695 10.945168 12.525667 10.275777 2.5504556 -13.485684 -6.6997724 11.973099 -18.897947 13.547359 11.780854 -14.311229 6.464135 1.4184723 4.7110066 -15.044482 9.164076 24.524889 9.119697 2.6369967 -6.8345857 11.751755 16.80018 -7.2200274 -2.6078968 1.8224802 8.465233 23.982742 -8.886485 -6.090869 11.126279 -15.475647 1.2225333 15.560011 -0.9969896 -20.076986 4.589428 -5.2489905 6.312622 18.305492 7.216011 10.759496 -11.698686 -14.0498905 0.99259734 -6.299111 -4.0667896 12.629536 -5.006386 30.372625 9.248755 -8.763104 -6.620379 4.4989133 9.866011 12.064757 -4.979524 -0.27561033 -0.004517585 11.725686 7.119882 -6.2412014 4.586679 -2.8801503 -1.424766 -16.811546 -3.2403357 4.3339877 -4.463846 -1.4417844 -3.644168 1.5705949 0.42246112 10.103481 2.3537023 1.381763 5.176574 -7.9375777 4.779683 4.786878 -0.8883953 -1.0362301 -0.8836081 3.122977 -9.529237 5.359732 12.083093 3.4575243 -1.2356474 -2.4445167 -2.3978007 5.1236663 7.78892 -0.14013213 4.8508577 -5.323362 -2.3469253 -0.2002568 7.9113936 -0.9024083 5.2464213 0.58972293 -9.553888 0.62130433 -12.015348 -6.0140443 3.2750711 -7.718353 -8.349139 1.3404777 -2.2760582 5.137403 -4.1276464 5.870301 10.268727 5.568221 1.1835291 -6.790881 -0.096717015 4.971422 1.9901825 -8.487229 -7.1824646 -2.496362 -9.626424 -7.8007717 -0.11620914 8.640692 -0.30633643 4.4366674 -4.459012 -4.731489 -0.36663735 3.7273579 8.734891 -1.0891415 5.452655 0.87404764 5.4258795 4.001421 -16.537083 -3.7624896 -4.0334396 -5.8223643 -8.375421 -3.1017728 4.9514465 -7.5489244 -3.3232558 3.3700478 3.423245 7.0896177 6.236571 5.2951484 -2.3837159 -0.76377535 10.951825 20.557404 7.7423906 5.0239787 0.90606374 5.7448955 3.2546103 -7.9273186 -9.991114 -3.6344209 7.2281046 11.252732 -11.525136 -2.3171468 -4.4896703 15.456291 4.740167 1.596152 -3.7494054 19.507921 -2.5983331 5.271385 -14.383064 2.2355561 -6.5335946 7.188843 6.143784	Isovitexin 2''-O-arabinoside is an arabinoside, a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It has a role as a metabolite. It derives from an isovitexin.
18987871	1.6599182 3.7950168 0.22350016 -4.729443 0.97525203 -3.7497048 -2.3974414 4.391926 -5.5928583 3.0105226 4.8383446 -7.6040597 0.8244247 -0.861989 -1.4074832 -3.0795374 -0.85119796 3.662881 -7.765675 -0.20067911 -4.841803 -3.040161 0.03342855 -9.306402 -2.7434833 5.6324086 1.0682486 6.632011 -4.6912565 -3.753229 0.6987046 -3.6241813 -1.1341331 4.5609903 6.089561 5.611775 -3.4390752 9.370475 -2.5029263 5.5469627 -1.2722955 -7.3775525 -0.5572042 -0.8751726 -7.525194 0.3666212 -1.3227642 1.902972 -0.7566558 5.109086 5.4466643 3.0807858 4.3798423 3.817592 3.0474188 -4.6800413 0.8281655 -0.9153961 0.36599147 -2.176777 -1.2577444 -8.448097 1.5622783 9.465117 4.1348586 1.0439076 -0.20066737 -0.70188254 2.014453 -2.5550895 0.3661797 -1.415858 -3.2276537 4.388534 -1.5417627 0.9420273 -0.68972737 4.6158123 1.179875 1.7106818 -5.930926 -1.5301844 1.1598657 5.413667 1.3670739 -1.6897308 2.5886054 1.4076288 9.094574 -4.044243 2.027074 4.4266663 3.982688 -1.284241 0.68625253 0.19008552 0.3250528 -0.41069505 3.1640296 5.492668 4.0828743 3.459951 -4.2222023 -1.2954435 -5.768986 4.1101513 0.1882512 2.7072675 2.7819378 5.964518 -4.7465158 3.3948429 -6.0715504 -1.3273231 0.88959134 -1.1060199 -1.5441775 3.6692545 4.858117 7.355197 8.299778 3.6660895 -5.3807764 -0.53593 2.446954 -10.324648 5.3072367 8.081442 -0.20246598 3.371828 8.993352 -4.619474 -2.866345 2.4812684 4.698921 -3.133891 3.49669 1.7049322 9.547321 -0.9733975 -4.598692 0.99698365 0.46860182 4.6055856 7.896858 -10.419496 -3.6016986 7.3967266 -5.263883 0.6016973 2.14233 -0.6072346 -5.616519 2.4935591 -3.2260785 2.2934172 3.9421303 7.129127 9.8749275 -0.123826 -6.667922 2.8509848 -3.3579402 -5.480347 6.0531363 1.2930121 4.0548043 6.3287935 -2.6075552 4.5596232 1.8931284 7.6805925 -1.4016641 0.06687935 -2.328877 -0.19169171 9.830166 3.7100875 -9.131844 -10.634428 0.8427496 1.0776007 -4.3051934 0.90810364 5.5924754 3.3890219 -1.5935831 -0.43975198 5.1457977 6.705652 1.7502971 9.426918 -1.9868582 -0.817502 -0.18103904 1.9248756 0.70219314 4.716563 4.0135894 1.1844891 -4.342579 -0.7038002 2.3908868 2.1335979 2.184514 -5.0045023 0.39043087 -0.029385611 1.3753247 0.41874722 -2.4782538 -0.33843708 4.3433266 -6.8023314 -0.19043115 -1.4848838 -4.1322536 -1.6215595 5.489858 -3.6809628 -3.1299767 4.0400195 -3.2839057 3.4609137 -12.59004 1.8966899 -4.4459357 -0.119076945 -5.365198 6.42874 -0.5846296 1.1277682 -3.3606105 -2.7316875 1.6058074 -0.68055654 7.2255793 -0.25974017 -3.314624 -0.07388824 -1.8101385 -2.8163066 3.1879022 -2.330501 3.2282631 3.3734398 0.76208925 -1.9844354 -3.5478575 5.9224157 4.362977 -0.6726895 -0.3042037 2.964139 0.89967084 -3.1483076 4.603341 -5.051712 -5.0136313 -2.1365104 1.4930732 -3.916691 -1.1054013 -3.721372 3.7099423 0.76804864 1.9668515 -4.852506 6.2923636 -1.6368213 -3.2640471 -3.6400204 -0.55036056 0.97952604 0.7844692 7.895109 -2.3305826 -2.2103438 6.2273774 -3.263505 -5.078959 -0.7357275 -2.6910076 -0.46565598 6.9858847 2.7809942 0.5968603 -0.2143113 5.056775 4.8406477 5.4962997 1.737596 4.8309426 -0.8487145 1.5973227 -4.9698415 3.3018844 -0.40492466 3.1574228 3.1940265	2-hydroxyhexadecanal is a hydroxy fatty aldehyde that is hexadecanal in which one of the hydrogens at position 2 has been replaced by a hydroxy group. It has a role as a Saccharomyces cerevisiae metabolite. It is a hydroxy fatty aldehyde and a long-chain fatty aldehyde. It derives from a hexadecanal.
72715841	4.2798367 9.056383 2.974934 -6.641625 -3.4167235 -5.946328 -7.2364373 0.49096543 -11.626318 9.635932 15.461417 -5.8557954 5.0815606 2.214032 2.2481174 -4.234185 6.8251314 6.85089 -12.051435 3.186781 -0.23656183 -1.1491448 -0.20951855 -9.774188 -6.0391693 6.081017 3.0196223 13.368573 -4.8696938 -6.804413 -0.9982538 -7.4231234 -4.754686 4.0432696 16.606411 8.220549 0.7217302 10.208431 -0.24641274 6.7549148 3.093811 -11.86395 -2.1131704 -1.0678343 -8.888972 5.115755 0.4147669 1.8516166 -4.357333 4.2144704 9.75018 6.8014665 9.315602 6.953281 2.5120952 -6.233349 -1.9820526 1.3148383 0.46101215 -4.9915156 1.0401833 -9.8186 -1.9298556 12.655063 2.7216096 1.2340008 2.9184058 -0.59590834 5.752863 -13.77909 6.263764 -2.143801 -4.4066963 0.4269004 -2.158403 4.313059 -3.5753257 10.177128 5.271607 2.6097195 -3.7990465 0.355346 3.232706 11.948524 2.6173496 -0.46406332 -3.0398798 0.06253685 10.511945 -9.718838 1.6548438 3.1238146 9.705179 -3.9265292 -3.9359462 -1.5967292 -1.3543319 1.351353 0.8438115 3.982511 4.6012077 0.9068034 -6.6040893 -1.9506031 -9.357187 6.587637 -0.7733285 1.1199837 6.661562 7.3826656 -5.656656 0.90706974 -12.987269 -6.2658563 -1.033332 2.8832214 -9.710748 8.6209135 7.220696 10.58317 17.179182 -0.37400582 5.798652 1.2649401 10.91146 -21.473824 10.370162 15.510021 -7.398015 12.54075 10.6551 -9.749614 -4.9110847 2.083941 9.415418 -4.723623 4.187907 -1.5469338 13.147278 5.817418 -2.9690204 0.3125322 4.7901874 5.540821 9.546316 -16.72846 -4.155967 11.514392 -8.533047 -1.2969828 -1.2009043 -2.5585296 -11.740912 1.5958352 -2.2849321 2.184495 -0.51979303 8.818975 15.938408 -3.7745376 -12.987588 7.4456997 -0.42412305 -5.534474 11.219146 0.70315385 1.4599864 11.629314 -3.6450667 6.8397307 -0.47223783 6.683745 -0.15512022 4.264186 0.62298787 3.144006 12.270461 2.624936 -6.34929 -4.4704647 0.50401473 3.1361358 -4.786313 -0.11689724 7.9180007 1.5337355 -4.133746 -2.0234716 4.63574 7.342651 2.748458 12.09536 1.4666233 -1.2531457 2.491973 8.235728 8.102665 4.5250406 6.6882715 3.0067782 0.028741568 2.5685022 3.1746993 0.1473507 4.8822517 -5.7965336 0.83457774 -6.2832336 3.7198117 -3.2451599 -4.7112813 3.8395562 8.004723 -11.183475 5.343978 -6.070725 2.4667974 -9.293196 6.394744 -5.1702733 -4.5740395 11.805499 -7.421752 4.3724837 -17.916769 5.9325614 -9.1327505 -2.4433975 -4.9408107 5.0074515 6.514182 1.6736463 -0.6387327 -5.740451 3.5515523 -0.017600534 11.8764305 -4.1468625 -9.580813 -7.501135 -2.3494163 -1.6577293 0.9912587 -3.0439746 -0.1026659 5.8133397 -3.4687192 1.9416839 -4.7152033 15.342825 11.434811 2.353894 -1.2771267 2.5105383 5.906214 -7.048907 12.107582 -3.2606995 -10.749745 -7.1703715 6.041501 -5.842078 -4.267857 -4.2266088 2.0664196 2.9800255 9.301145 -4.1638575 10.205874 -3.0234618 -6.6652513 -0.7626871 0.57095957 3.6353004 -2.198459 15.644627 0.8665912 2.655617 8.039822 -5.8850684 -8.550964 8.402153 -4.976406 1.6881144 8.669007 9.195669 1.7019514 -6.6256146 7.9547243 9.220461 5.058188 2.101978 5.5193744 -1.1427697 5.331182 -0.26313084 2.352155 1.6071078 1.2472982 1.3515868	(4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoic acid.
52924718	6.2496696 11.849237 4.0376225 -12.861905 6.571342 -12.0528755 -5.5573497 13.557707 -8.24734 6.7157893 11.61713 -15.849852 1.9653881 -6.972732 -4.7843885 -7.808933 -1.9640926 12.047299 -20.336235 -0.17097232 -11.820664 -7.25939 -0.80171853 -25.364662 -6.286867 14.379187 -0.73575044 17.244968 -12.796808 -11.247412 2.1979067 -9.112743 -2.2935529 11.878531 14.545074 10.39201 -10.385684 29.332928 -4.2058177 12.735344 -6.5764384 -15.860763 -2.9526272 -7.4706235 -22.203001 -1.2538692 -4.658302 7.56113 -1.2382264 12.933254 15.655254 6.7196293 11.150537 11.311134 11.161995 -15.769105 3.8942165 -4.296664 -1.431931 -8.08862 -4.828428 -21.176018 4.9620285 26.186882 10.950871 1.7675922 -0.6451154 -3.5087476 9.489163 -1.1809063 -0.9259744 -1.5391967 -12.152288 13.751937 -4.7441444 1.404639 -4.9877176 13.377644 2.961455 4.9179015 -14.2471895 -4.501376 -0.24601316 13.068775 3.8407986 -0.38048142 9.650822 8.921906 26.185825 -12.998079 4.31346 13.01403 11.251031 -2.0480886 -0.90174913 -2.6368227 7.170163 -3.3274205 13.957799 15.686178 13.035795 11.473078 -10.272232 -1.60682 -19.2647 8.541702 6.0312576 0.4714432 7.22088 21.201193 -10.095168 10.029913 -16.91397 -1.9945889 5.0116925 -0.68627 -3.7493849 5.9955506 12.695897 17.456936 23.686447 7.5246224 -18.667095 -1.5107585 8.21585 -30.684982 17.791025 22.492605 4.491646 15.344227 24.01329 -13.576288 -9.15142 12.1861315 17.131678 -4.2080564 10.360264 7.812843 28.521297 1.5289109 -13.502839 1.7645587 -0.9172396 10.03891 24.662838 -31.136444 -10.358244 26.462608 -19.180222 4.549233 9.963953 2.1102262 -13.936301 4.753665 -12.528209 10.111187 15.852107 24.327774 31.637184 -2.830019 -21.653439 3.091797 -15.8838825 -14.954473 15.808966 0.418875 16.250277 19.002697 -11.90851 14.828344 11.503377 18.631624 -1.9043175 0.7181607 -5.701174 -3.685719 30.573103 10.94728 -24.185726 -26.521757 2.4962056 2.5296433 -9.891273 1.909996 15.84889 10.305275 -2.141769 1.3192595 10.914163 16.80772 6.3188763 27.485273 -4.5060325 -1.6964574 -2.7805467 2.656868 2.4821048 14.332641 8.216383 3.058355 -18.07638 -3.930596 8.945114 9.787151 5.20522 -13.743151 1.4146702 1.7467351 -0.14599776 4.7726517 -9.4978485 -3.1492221 9.835652 -18.225008 -0.97640043 0.24101625 -14.661528 -2.4011302 20.70111 -5.718583 -7.981536 10.460326 -11.506355 10.805312 -37.53653 2.4258409 -11.596401 1.1025622 -12.987057 13.841377 1.1070802 6.5828347 -13.206768 -10.498362 1.3454337 3.0327506 26.493746 0.5078882 -9.293242 2.3783634 -0.4943659 -4.9054947 7.581053 -5.745036 8.742798 4.9175434 5.4555717 -5.635063 -6.163546 14.652916 12.160207 -2.4130683 -2.0628285 1.894582 3.063701 -4.368297 10.723115 -19.522806 -12.9719715 -7.93559 4.007858 -12.026605 0.009423895 -10.21778 15.618401 -2.5729373 0.9792655 -12.804549 14.665381 -7.780322 -11.20088 -5.6992807 6.0553355 1.9486293 5.288408 24.98197 -9.7567625 -14.584696 14.205512 -6.6359696 -7.4587913 -5.8316617 -8.459154 -6.2130823 18.313477 5.6619153 5.2084584 -4.049851 12.3515835 8.55528 18.03623 3.5610745 13.460716 -1.551132 9.501331 -16.062517 9.0428095 -0.3613792 8.667397 12.811359	1-docosanoyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as docosanoyl and pentadecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 37:0. It derives from a docosanoic acid and a pentadecanoic acid.
2733489	-1.0669949 10.248653 -0.6175751 -13.813022 -5.2011533 -19.339346 -2.3251061 6.6666923 -8.926931 3.4775114 6.43748 -20.831245 1.0135401 -0.5293679 -3.8051667 -5.5972686 -1.2976408 -0.019460823 -21.619831 8.422926 -14.37 -12.87399 -0.48630798 -17.92516 -8.183569 4.3327994 4.7338543 16.693996 -8.170289 -13.088237 1.0675578 -10.53855 -5.425892 12.841812 12.018203 10.842474 -7.022354 15.63765 -3.531973 14.963094 -7.0117226 -4.2405305 -4.447714 -5.774338 -19.269089 -1.4586337 -2.1481154 6.472712 -2.7220929 16.3951 13.102304 7.0523286 4.2226276 8.570218 8.709805 -3.7446764 6.5659733 2.3005767 -1.1548235 -8.069824 -2.2577033 -19.065172 10.163601 20.350946 -3.8975735 6.173149 10.738361 3.146137 5.050042 -0.5734029 2.5060518 9.509073 -13.866039 5.0529337 -6.9071226 -1.8664556 -8.570513 8.890158 3.3652596 11.472567 -15.197482 -3.8287742 -2.6136103 12.351914 8.952246 -11.523565 3.0473368 7.448859 20.54204 -3.115702 -0.61752206 1.4777758 2.0691326 4.9096546 -0.577387 8.3204155 0.66861856 -0.6262641 -3.3480139 3.4787014 9.350397 2.8586984 -9.88492 -10.47631 -8.507218 -0.97140795 -8.673476 4.4125733 -3.1290572 11.390122 -7.7552547 -5.545279 -16.06739 0.5739572 1.3490419 -1.7726009 0.072341025 11.8216505 7.6737623 12.72883 9.775969 5.082266 -11.139546 -2.1240115 2.6225116 -15.571511 18.863562 23.019775 -5.709868 2.3236685 19.615686 -2.2519407 -13.124074 9.683081 12.681537 -5.195852 -3.576093 3.775588 28.349419 -2.73624 -10.885014 -2.2766345 -4.0075026 9.846823 19.870676 -25.885975 -3.8126478 10.788502 -7.7589273 2.8751047 0.7081607 -3.10701 -19.386904 7.763534 1.2008996 2.9743495 14.67922 15.106036 19.030031 -3.23762 -17.93963 3.6883295 -4.375283 -15.031786 2.926945 -6.4360414 20.861118 10.783403 -7.7589984 6.5459437 0.16030285 17.128435 3.0220227 4.527382 -6.2287946 -2.74682 25.01313 15.905485 -19.273159 -25.615072 6.943281 -4.097228 -13.215498 5.890938 13.174059 7.4785757 -8.99894 4.906674 12.920736 15.2135515 11.686837 21.276705 1.7450625 -7.144762 -0.74850905 0.39120632 8.647764 8.520645 4.9692616 -1.7904027 -10.97433 1.1062595 6.338704 9.347348 3.1100016 -7.5117517 5.0931005 0.7387852 8.899477 6.2341948 2.678734 -2.4712586 2.2327094 -5.3228803 1.440358 1.7784213 -11.861759 -3.4652503 15.42185 -3.8172004 -5.339134 9.467112 -9.047199 10.961928 -27.950087 3.735322 -9.939833 9.909561 -12.277725 13.105373 6.3298965 7.9029675 -10.208953 -9.159455 10.060303 0.3796498 15.189827 -0.97748554 -11.222681 -3.68618 -2.1627603 2.8033803 4.25322 -4.7676067 9.405924 -2.407081 -4.4195642 -5.440623 -11.346575 2.9456775 13.465708 4.419082 -4.4388146 6.2728167 -2.6765018 -3.0737836 12.079969 -7.4378986 -2.7321515 2.313974 3.725163 -12.026938 1.7227054 -4.5500317 6.66014 6.036836 6.3956738 -3.2586324 11.4553 -8.716188 -3.100182 -5.2086225 0.60273683 6.0457244 13.6464815 9.263588 -5.0852056 -7.0040846 2.8500755 -6.8195925 -13.46335 2.6323266 0.14697936 3.452741 14.757499 2.6669855 0.45105162 -1.6772349 8.786344 0.19659038 17.421333 -0.7939027 13.2485485 -13.915068 -3.1355805 -21.059994 1.0694596 -0.90951306 8.875004 9.594521	Fumonisin B2 is a fumonisin that is (2S,3S,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,14,15-triol in which the hydroxy groups at positions 14 and 15 have each been esterified by condensation with the 1-carboxy group of 3-carboxyglutaric acid (giving a 3-carboxyglutarate ester group with R configuration in each case). It has a role as an Aspergillus metabolite and a carcinogenic agent. It is a fumonisin, a primary amino compound, a diol and a diester.
7857630	-1.0789862 2.3897517 -0.46627104 -1.5737723 -0.34259585 -2.895127 -2.919358 0.67409784 -3.5033774 1.2159951 3.0999646 -2.3519793 0.22859135 1.2138705 1.1423658 -1.0044498 -1.3680992 -0.07224442 -2.740921 1.5877107 -3.4702482 -0.26006246 -0.50449145 -2.393796 -0.16734013 -0.12985292 -0.8956382 2.2924876 0.18444201 -2.7101927 -0.632581 -2.0472586 0.036878437 0.94134086 0.8002744 1.6752901 1.265192 0.17408285 0.059288435 0.29565677 -1.7598088 -0.18897736 1.0397216 -1.1889195 -1.9050931 -0.7765608 3.4721982 -1.1782191 -0.7716823 1.2801259 4.0739164 0.03323739 0.89114547 0.14427346 -1.7063074 -0.87732124 -0.03104879 -2.2815318 -2.2851183 0.20645301 -0.45726827 -0.10808525 0.72367 2.0374405 -0.60678965 1.8101591 -0.89837 -0.38822368 -0.7811807 0.45904854 -1.1364157 2.8864002 -1.4228888 -0.059801057 -1.0618615 0.013201494 -1.7041786 2.6664338 0.9525666 3.7870932 1.074955 -0.76071805 1.0692576 0.95518 -1.3158514 -1.876965 2.2266703 -1.6310872 3.0391989 0.56576073 -0.42784765 -3.3956447 -0.2819295 0.5796212 -0.48748904 1.4512296 -0.8972683 0.32295707 -3.592743 -0.53831446 -1.0141561 -0.740253 -1.3145384 -1.3099338 1.4856311 0.064069405 0.013614476 -1.7067918 0.008084491 0.08427778 -0.5722768 -3.3503003 -2.6401365 -0.6102208 2.3173294 -1.3624004 1.8859882 0.78151476 0.32143298 1.4609581 -0.049825698 -0.061032724 -2.504502 -0.16148132 2.7809095 -3.0320997 1.3413467 2.9827802 0.8755013 -1.1399337 3.0476723 -0.065331265 -3.388454 0.32561272 0.64486307 0.97099024 -1.634755 -2.9400492 0.100340575 0.1901556 -1.2672656 0.42637193 0.6110905 2.0818045 4.8502197 -2.6329796 0.24855249 0.6502831 -2.0958822 0.9655111 3.6322865 -2.6995077 -5.706134 1.1586026 0.20541008 -0.19270319 0.48092335 0.0027750134 -0.15327877 -3.5038252 0.3669785 -0.23273908 -1.1756842 -1.3731275 1.0934557 -1.093717 4.279614 1.1901878 -1.4405727 -0.5661269 -0.8339866 -0.4140764 1.9393002 -0.17276579 1.9075936 -2.2331963 2.2828095 -0.62319773 -3.3282626 -2.0785534 3.7771492 0.8323076 -1.7596234 -0.1956756 1.522053 0.9047146 -3.700163 1.6714704 -0.7013829 0.87841374 2.8329902 0.5040914 -0.755755 -2.3528423 -2.5038145 -1.0630027 1.5317534 0.8185003 0.5647499 0.6823373 0.2196552 -2.846982 1.0570372 1.373672 0.80747736 0.0026723295 0.82937115 -1.3440506 2.2095597 1.3207209 0.1097382 2.2122037 -0.1506304 0.98035103 1.3331248 0.71619505 -1.9008158 1.9341702 0.09853696 -0.9857368 1.5784922 -2.7038698 -1.3041948 -1.8524282 -4.1341248 0.5903203 1.8972088 -0.99200183 -0.9868109 0.6484479 1.1406645 4.8200603 0.87915426 -0.7206044 0.5088817 -0.7431842 -1.7090427 0.2865573 0.84207714 -0.19614707 -0.002306752 -1.4078933 -0.97969025 0.20125553 -0.8897521 -1.4095455 -0.16625199 0.096565776 -3.5199046 1.5604796 0.71452945 2.8210967 2.3112159 -0.14164552 -1.1021984 0.47881702 1.4973751 -2.2053022 0.7782456 -1.6455138 -0.9462253 0.06838212 -2.434326 1.06451 -1.489215 -0.3461656 -0.5770708 0.35647947 1.8014195 1.8911226 0.07891486 -1.1610563 0.027960688 2.7240956 4.7575035 -2.6863892 1.8352326 2.807889 -0.56511575 -1.3654418 -2.78655 -2.9119277 -3.1744156 3.3663423 2.5096598 -0.54301447 0.88597953 0.48044068 1.9959743 -0.1755481 1.59813 1.2796721 2.3415418 -2.3430164 0.66965526 -2.474219 -0.11454253 0.47731417 0.1904904 1.388836	(1R)-1-phenylethanaminium is an ammonium ion resulting from the protonation of the amino group of (R)-1-phenylethanamine; major microspecies at pH 7.3. It is a conjugate acid of a (1R)-1-phenylethanamine. It is an enantiomer of a (1S)-1-phenylethanaminium.
73973	-0.40004268 -0.49217993 0.17973015 0.31200826 -1.3238902 0.23375511 0.80735755 -0.32895857 -0.15644647 0.21477899 0.9948629 0.05263546 0.381217 -0.13055393 0.6352515 -0.5617631 -0.49152684 -0.00038266182 -0.94810605 0.25125018 -0.7142948 -0.18535954 0.15437312 0.33580002 -0.52666813 0.083815046 -0.52311015 -0.1449009 0.4318406 -0.73755246 -0.411081 -0.48034912 0.4142686 0.22321843 0.68413514 0.045443326 0.19171682 -0.5416585 0.47585467 0.7719668 -0.4097976 -0.65396047 -0.43346405 0.0688969 0.24132973 0.7685733 0.62739766 -0.13984871 -0.7919142 -0.40402436 1.1500133 -0.045423668 0.24986345 0.38186884 0.52920556 0.6025896 -0.2116661 0.017365098 -0.20892635 0.15671158 0.5210414 0.13579421 0.039840274 -0.56549424 -0.34182888 0.4631432 0.26582608 0.085752904 -0.26249066 -0.46049014 0.19651249 0.17959169 -1.1521428 -0.13459855 -0.5322706 0.1115045 -0.20816611 -0.12760836 0.11538576 -0.01940772 -0.09464358 -0.4756949 -0.50065434 0.36404473 -0.27932203 -0.65757924 -0.4350406 0.42470634 0.1339397 0.4885256 0.26151943 -1.0162373 -0.43570426 -0.19974566 -0.008982785 0.7897279 0.89710754 -0.2040872 0.049867056 -0.38407117 0.5313283 -0.51865864 -0.16906703 -0.23148766 -0.123492554 -0.6371996 -0.23175009 0.7357981 0.068701416 0.35095116 -0.663318 0.47050524 0.47265577 -0.28757143 -0.3222053 0.736716 -0.33657613 -0.9008651 -0.26059067 0.006983675 0.47750333 -0.81418 -0.12366917 -0.10316677 -0.49749053 -0.15399238 0.25267678 0.40764597 -0.16217852 -0.13498455 -0.22807868 -0.1343272 -0.096235424 -0.7020132 0.09557039 -0.3894273 0.6072261 -0.65800595 0.07540035 -0.39376342 -0.295121 0.18106517 0.4677605 0.25799635 0.8983474 0.35577962 -0.7388605 0.32656485 0.9703709 -0.50225425 0.13609166 -0.34671688 -0.98231816 -0.1307426 -0.119753286 0.01889335 0.81604123 -0.54921573 -0.7046529 0.18884464 0.37981302 0.1076168 -0.22456442 0.46277344 0.13854863 -0.83126974 0.9763402 0.4652247 -0.2547545 0.37794387 0.26397264 -0.35938013 -0.3564781 0.0038369745 0.7882713 0.24479724 0.27649033 0.08403403 0.29995537 -0.10763286 -0.09340187 -0.18411976 -0.37561393 0.046392225 -0.8164139 0.06971376 -0.72058964 0.40569305 0.50882435 -0.3437631 0.16688631 0.91015244 0.3178208 0.17032081 -0.124090284 0.46330702 0.9336852 -0.30552483 0.16808356 0.023035321 0.21356867 -0.12323865 0.6928849 0.90599954 -0.42115742 -0.37743777 0.12577051 -0.12632059 0.23696434 0.40636903 -0.46068662 0.6772889 0.13284777 0.41258776 1.2189016 -0.28304094 -0.2850189 0.8129482 0.17482871 0.82495034 0.8524382 -1.2422593 0.19803357 0.42353266 -0.44372368 -0.5149882 0.072038956 -0.49328417 0.5534371 0.025139641 0.51900274 0.5834962 0.016278386 1.1496971 0.041179538 -0.6795161 -0.43169773 0.33611912 -0.008267343 -0.09707104 0.6858165 -1.1338726 -1.1351168 0.16577697 0.21135843 0.29913473 0.2604942 0.21140017 -0.9116824 0.09055875 0.049237538 0.50504524 0.9699262 0.9218447 -0.11243234 -0.04190126 -0.38338137 -0.33300203 0.5389647 0.46299145 0.1175556 0.38057506 0.50250506 0.43746758 -0.25190085 -0.31164885 0.12734894 0.1451653 0.8457022 0.25018507 0.6263939 0.129455 0.6910147 1.2650244 0.61113477 0.035631686 1.130237 0.6280804 -0.16149412 -0.15811786 0.56828046 -0.63924 -0.8619955 -0.07345562 1.40013 -0.2535729 -0.729794 0.14984305 -0.1087014 0.6204345 1.3252518 -0.43638885 0.72151494 -0.8415476 0.005089104 -0.03564942 -0.5219165 0.40878528 1.5147116 -1.1110915	Sodium selenide is an inorganic sodium salt having selenide as the counterion. It has a role as a reducing agent and a poison. It contains a selenide.
5284648	-1.7545468 3.118807 -2.0385554 -3.4158025 0.9602415 -7.869313 -5.628721 3.8688312 -1.5415645 1.6292721 6.456903 -7.578147 0.62192327 9.823379 6.455476 -0.9925301 5.060257 0.9921142 -10.417514 4.1369042 -4.176842 -5.8708916 -0.04398486 -5.869194 2.8851576 -0.967303 -0.87501466 6.978393 -3.0798419 -2.621497 -1.0926503 -0.28792992 4.221699 2.826131 0.396097 3.5653036 0.7805132 2.2359443 0.4341604 -1.549205 -1.1575156 1.9115875 0.86684483 -6.593004 2.2295675 -2.347938 8.175558 -3.570546 0.9126808 6.6871977 5.943429 0.6429259 3.1196554 3.8902352 -2.7642808 1.6187894 -6.3645115 -5.2979646 -3.2718666 -0.3351251 -2.6729972 -1.8177979 -2.027182 0.40727553 -1.4308546 0.4397278 0.778742 1.7761369 -2.0326927 4.9913073 2.5719252 -0.6927772 0.14580023 1.2281549 -2.444124 -4.741091 -6.05398 9.789373 7.542377 7.3503857 1.9442598 -4.554904 0.6313508 -0.55275756 0.33857682 -0.5612754 0.53105736 -2.2599704 8.909193 -4.018594 -1.5565664 -7.6553164 -1.2696754 0.002256997 1.9055753 0.7432388 1.070578 0.4957024 -5.9306335 0.6083161 -2.1179783 -7.0432873 -7.0657573 -2.363443 6.4502573 1.200418 -0.27241498 -4.773082 2.4906354 -2.1307912 -4.4921904 -2.3732765 -2.8574781 -0.67854446 7.8209786 -5.031459 2.1185293 -1.7656679 2.1865206 7.8433886 3.6116288 -0.41395754 -5.673956 -2.1153338 8.225458 -5.916257 3.9417734 5.859383 -3.1396048 1.615901 3.324928 1.5884883 -6.550516 -0.27113488 9.602142 5.26656 -2.410058 -5.101515 2.083833 7.1843634 -3.0354536 -1.7171029 -1.5010629 5.4860516 9.8550825 -6.2417583 -1.0195028 0.30026856 -6.6673584 0.5567026 9.637194 -3.6901696 -13.249306 2.6914377 -3.5863516 1.57163 5.4183173 0.7965001 -0.72242856 -8.455861 -1.3455248 0.10605543 -1.8783218 -3.8457794 8.43705 -2.6894379 10.795322 3.647865 -2.2239108 -4.870321 -0.5288096 1.172924 6.687454 -2.3018148 1.6238363 -1.9512389 3.8205707 -0.059842467 -4.2874327 3.5030098 5.5307236 -2.3862793 -8.869659 -3.238767 3.2436082 -1.3430634 -5.5005393 3.2100146 -1.6619548 0.9070695 6.3230004 -2.1104543 0.5880464 0.50942945 -7.2948403 -1.8456444 4.8820095 -1.3866377 -2.8493931 -2.2455938 1.0488433 -9.858341 1.944492 3.1348443 -0.8966565 0.60136175 -1.0438539 -1.9369518 5.885585 1.8973782 -1.5241855 6.980693 0.8156671 0.16684133 4.5274286 1.2766938 -1.631108 3.7485325 -1.8258659 -4.444874 1.713714 -8.575948 -5.924211 -3.4192495 -5.871773 -0.55283546 8.0723095 -2.8556392 1.847344 -5.244704 3.138091 8.773804 3.4986176 -2.361168 -5.0647073 -0.7258601 -2.9425642 1.6988645 1.0072646 -3.1083102 0.78959185 -6.350847 -5.734542 0.5736611 1.4586618 -2.7447743 3.3549857 -0.20866232 -3.5295963 1.9735023 1.9073623 6.016026 2.8727925 0.1249864 -3.9602337 -0.5248972 2.8890507 -5.512609 1.1459074 -6.915143 -0.68227327 -5.0583763 -5.4793234 5.730598 -8.047696 -0.421636 -1.4764401 0.7645263 0.23568867 5.624051 3.5751746 -2.0732145 -0.51889294 9.839332 9.95631 -2.4135556 4.0881157 5.221374 1.5940814 -0.41211873 -8.2109785 -7.2277718 -4.026721 7.1286592 4.643501 -5.260727 3.2241342 -0.15337694 7.6939116 2.142304 0.40609005 1.4030555 6.9575 -1.5540333 2.166382 -4.7701907 3.2788334 -2.171536 1.5565653 4.291211	3',4',7-trihydroxyisoflavone is a 7-hydroxyisoflavone that is daidzein substituted by a hydroxy group at position 3'. It has a role as a metabolite, an antineoplastic agent and an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It derives from a daidzein.
92109	6.1585584 6.784889 -1.0294491 -1.9249914 -5.335493 -5.7491326 -4.0979915 -2.7042205 3.1964333 5.333995 5.1597347 -4.4401717 -2.455 8.9950905 0.020502493 0.750493 14.634959 -1.3688955 -8.57715 4.923616 -2.7779708 -9.728403 -7.346272 0.35057658 -6.682603 0.07812397 -0.26756352 10.738173 0.87306106 -2.592408 1.8802406 1.0202385 -0.20467803 6.8716025 9.537312 -1.719655 -1.0886123 4.6858974 -2.388937 -0.09835011 -6.5283494 3.1988685 11.44492 -3.1963882 -1.8101292 -4.1001034 0.12477955 -1.0828993 -3.447458 2.1963444 7.638029 -2.8830073 3.4552288 2.4266903 1.9908103 10.43808 -1.4675554 6.9001026 -1.0487692 -0.85561734 7.685555 -6.398804 -4.1297164 12.398931 -3.3637316 -2.257323 4.8060265 4.6925406 3.0740178 -1.9218472 -3.9059694 1.704097 -6.4347563 -2.1194038 3.737168 -4.494579 -1.522053 10.059211 4.79209 5.9871926 -3.4019685 -3.0456963 -0.57271564 8.750359 2.9957926 -6.561203 3.3851705 -3.3224866 9.58718 -3.2331429 3.5414612 -1.0690645 -5.7900786 2.5269778 -5.0823126 3.297569 1.4340751 2.0141773 -5.081018 -2.3211727 4.6351624 -8.720948 -8.904072 0.6054776 7.4109373 5.6316795 -5.3958254 -6.234045 -4.182986 7.579661 -5.8911824 3.7491343 5.9182796 0.056586586 7.6469812 -6.02625 -1.4271278 -2.7205396 7.8014045 5.923624 1.3620962 1.6118764 -5.0567393 -3.311266 8.478072 -9.299261 8.617805 2.2867115 -3.3869162 7.1160936 0.08290726 1.4217303 -10.245405 3.6145706 13.293486 3.7240796 4.8599534 3.2200952 8.899458 6.9144416 -3.02022 -2.4798973 1.5389535 4.23736 3.027564 -4.75765 -6.8152785 6.0872684 -4.9765854 -1.6799786 -3.2801588 0.25820646 -6.517447 3.72878 4.988819 -1.0059446 6.284009 4.1673427 4.7730207 -4.222514 -6.014 1.2678558 -4.201966 -2.5209458 -9.246992 -1.7597969 13.302507 2.7166152 -6.035013 -5.92402 -1.9495673 4.6345177 3.1445749 -1.4031038 -2.9080384 -3.423452 0.7318888 5.424558 -0.8629924 5.3041525 -3.4847484 3.4951208 -7.3397703 -0.45405704 4.55716 -0.6614639 -5.4738235 1.1196246 5.099765 1.1131845 8.367104 3.9623537 4.2060213 -4.6386065 1.5875837 1.387113 8.882783 -0.70588136 2.135507 3.740258 1.7828466 0.6466832 3.335236 9.259821 3.0200117 2.0151622 5.573557 -1.1464045 3.3258648 6.0378637 1.818363 0.24945594 -4.304974 -7.3033466 4.1899276 2.504557 -1.2222059 -4.2966723 1.3030858 2.867264 4.447982 -5.751972 -3.563966 0.9279885 -1.172633 -8.375678 -2.8359663 0.15979314 0.5369843 5.102629 0.12029803 0.93441564 4.3534455 -1.7782211 0.8959135 4.7947216 2.9396837 0.5322221 -2.8844676 -8.156176 -3.939865 -2.3877423 -7.493272 2.2938988 -4.843329 -4.779606 0.052798584 4.0749025 -3.9012365 -6.315597 3.8149676 1.9249299 -4.2948966 3.0547388 1.460382 9.126888 6.245362 -4.7243705 1.3412211 -0.0856795 -7.75875 -0.82120484 -3.071742 -0.32229197 -5.479318 -5.6086254 3.008761 -1.3127538 4.6023364 -2.464786 -0.21658492 -0.13260454 -2.3156655 8.540939 5.933049 -0.06841275 -2.1484168 2.4172754 -3.7954273 -4.412575 -11.415546 -4.522647 -1.7758019 1.3453994 -1.2130847 -6.539223 -10.826282 -1.3090768 7.9526978 1.8467592 4.613962 -4.342793 14.012571 4.200714 -3.1316137 -12.755959 3.5481222 -5.268378 2.9610035 8.178555	Gibberellin A4 is a C19-gibberellin, initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the substitution of the OH at C-7 (gibbane numbering) by H. It has a role as a plant metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A4(1-).
11274333	-2.7357 12.088716 -5.513134 -6.092267 4.382086 -12.615715 -19.087759 6.5338283 -11.826822 9.936658 15.575241 -11.306225 -3.0211 13.263319 1.208659 -3.4966483 12.75645 -1.1837658 -19.559122 12.4363785 -21.656105 -2.0385392 -0.58182585 -17.745562 -3.232837 -1.082785 1.7134718 16.079676 -3.9667487 -8.916347 -6.9820337 2.2389488 5.485016 14.227312 -1.2634593 9.704888 13.077586 8.106509 -4.0147567 -0.17619818 -10.581885 0.28614694 8.968032 -5.575041 -13.694071 -7.2082872 17.240313 -10.405804 -3.3492079 4.477156 14.880518 8.040132 11.945455 3.0742283 -7.397364 5.0350037 -3.0964205 -9.706417 -11.463 -4.332762 8.516988 -0.92076343 1.1562946 5.690749 -4.3162227 6.992504 1.6911877 0.20409705 1.8859539 8.07187 -4.0574336 7.2856226 -4.1778617 3.1848216 -5.5051003 -7.4264174 -3.7486863 14.119301 20.246508 12.549105 7.690185 -8.952471 -0.286125 5.1199527 3.508004 -11.08636 4.3382316 -1.5278918 24.01358 -2.403585 -8.223696 -18.763391 -2.0052977 4.1170835 0.040294603 5.625619 4.699288 -4.8645864 -13.813117 8.017333 -2.9815037 -5.308688 -7.930612 -3.25237 2.2236388 8.453489 -2.9285133 -4.4615083 1.5931392 11.739506 -14.202001 -5.2699428 -4.119968 -6.23162 8.041138 -10.912598 -0.840816 5.68755 0.8549427 14.285779 7.713878 -6.4400406 -14.2850895 -4.651833 13.961098 -15.887086 18.31453 16.000113 2.6350348 10.330902 15.663277 -5.543215 -24.292604 14.296329 15.5557575 8.551264 -2.1804905 -11.661681 5.1955457 8.652606 -6.8125606 2.8488383 6.087572 13.956585 22.92383 -22.075665 -12.229349 13.232331 -15.167484 6.1109767 15.492258 -17.329338 -13.540808 9.151832 -4.4355044 -4.3177323 9.720715 6.7057433 5.691322 -13.034064 -3.3288393 -4.6196413 -15.432565 -2.8116336 1.1280152 -8.645715 28.038841 4.792034 -10.774345 -8.572619 -3.536592 -2.0978723 19.155136 -1.6516216 12.5266485 -13.027325 16.521349 4.9193954 -16.039583 0.498194 21.639618 4.8007817 -10.414504 -2.0154107 15.361713 5.608101 -16.499899 7.442486 1.5829167 6.8188186 26.031998 2.8226774 2.454705 -12.071028 -9.03807 -7.0167155 10.085212 -0.3835298 -2.9321873 6.2034636 3.6546338 -16.500467 6.130152 9.237008 1.4713949 7.248985 -1.211094 -5.761097 13.6997 10.707633 -6.078473 14.609634 3.6601276 5.4295254 17.455492 5.344956 -9.904033 3.613196 -9.365743 -4.5756984 11.1018715 -16.13444 -17.876587 -11.748651 -16.921738 -2.434516 9.007527 -1.0562743 4.951838 -0.107485175 4.4669056 25.232231 5.0049057 -5.92016 -2.4933398 6.2418485 -3.7416317 6.2954707 2.0826085 -4.5746665 1.2724323 -9.707449 -10.104599 8.677455 -4.8329005 -5.9375677 15.129348 3.5397906 -18.102596 4.290246 9.392276 17.985563 18.48745 -2.4457433 -17.358585 2.9689255 10.906692 -14.603324 1.936456 -14.785826 -4.393916 -2.7052035 -11.63932 5.674117 -12.690118 -9.653666 -0.75256515 0.9993565 6.885246 7.9561377 5.410934 -4.203458 6.523062 18.797388 31.99555 -11.828911 1.011925 6.1775527 -2.4546442 -6.257828 -23.972225 -13.147375 -16.672112 14.763027 11.683514 -6.6785283 2.8744414 -9.051964 9.931149 3.7551577 12.694379 2.2184389 20.652956 -7.8208866 6.2850246 -19.526625 3.5937338 10.159908 7.1265984 13.973795	Lomitapide mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of lomitapide and methanesulfonic acid. Used as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia. It has a role as an anticholesteremic drug and a MTP inhibitor. It contains a lomitapide(1+).
44229111	-0.29437032 4.400449 2.0129418 -2.9508762 -2.9848316 -6.214217 -0.9030868 1.9424193 -1.2932485 2.052473 2.2470984 -4.255393 -1.1306152 -0.88123393 -0.9072315 -1.2824299 -0.66402656 -0.82348794 -5.8235893 2.6257577 -4.199591 -5.3559685 -1.8270918 -4.2079644 -1.830968 1.8128877 2.4066253 2.7724013 -1.7175074 -4.8635693 -0.7525693 -4.0762706 -1.0897102 2.7176883 3.0265865 3.0658214 -1.5504287 3.9642577 -1.2329872 4.584825 -3.0102606 -0.17150149 -0.06893936 -0.55884063 -3.1701508 1.4975271 0.034117 2.298619 -2.3784382 3.8315816 4.648529 1.0774311 2.177907 2.268267 3.120081 0.21369486 2.3978174 1.0601099 -1.0287226 -1.4092287 0.9452093 -3.4417088 2.6039643 2.4435499 -2.2791243 0.97951245 3.4223015 0.6713994 -0.25837353 0.37704176 1.7121012 3.6559412 -3.5457797 0.018437289 -2.6569054 -1.1466916 -2.914081 0.5332558 0.3355173 1.3195589 -3.7510896 -4.098361 -0.5259048 1.4919962 3.0085013 -3.2786376 1.479966 3.1584098 3.1941621 0.63787663 -0.21691793 -1.0167071 -0.23564833 2.3197808 0.36377585 3.055537 1.0402877 -0.10478975 -2.7067304 -0.82919574 2.902818 -0.37750524 -3.148967 -3.8093624 -0.74540544 -2.711082 -3.0442605 2.0927832 0.20365115 2.0102587 -1.3797293 -2.124932 -3.3337517 -0.2894468 2.9744577 -0.9964063 -0.55753493 1.9748596 1.9520577 2.5385833 1.7989321 0.5451207 -3.885549 -0.98378587 -0.07944457 -1.5698249 4.1530814 5.5390406 -1.6423597 1.1860791 2.8710651 1.5013051 -3.7861545 2.5973392 4.0495358 -0.5111914 -0.7592164 -0.18322729 7.9716773 0.05780275 -1.6875361 -0.8332667 -0.37734276 3.6197073 6.055152 -5.630709 -0.14980432 3.097213 -0.28739518 1.3013223 0.54885644 0.38767743 -5.1060457 -0.040453278 1.0708706 1.3135989 4.9599147 2.924404 4.7324796 -1.0003924 -5.0013423 0.82268536 -0.86778265 -3.0757754 1.018466 -2.3366706 6.052089 0.7039852 -2.1071935 2.950888 0.17026314 4.0486465 2.3259568 -0.85624045 -1.1837052 0.6866347 5.6565013 5.8074317 -1.6050495 -5.2139664 0.396749 -1.6331469 -4.491362 1.8700993 1.5090721 -0.70201755 -1.4821088 1.1025157 2.761625 2.1680665 3.6068695 4.651501 0.94688594 -0.71704364 -0.91066056 2.0001965 2.4374428 1.7002712 -0.0732301 -1.3948618 -2.5539773 0.14305489 2.1958227 2.8397121 1.5218542 -1.3489597 0.41348523 0.42521736 2.2867897 2.1957083 2.5797637 -0.34601152 0.56455487 0.56754345 0.9143307 0.8695262 -3.342796 -0.9421089 3.578464 -1.3165404 0.052475035 2.1429515 -1.0979435 3.242759 -5.200306 -0.027765132 -1.1822997 2.4892304 -2.8816602 2.0877693 1.2354949 2.0190182 -2.3172674 -0.71264577 2.4133048 -1.8974046 2.6584084 -0.5492668 -3.2427394 -1.5976486 1.1891884 -0.4717984 0.030402184 -1.629861 4.4905176 -0.91489565 -1.892715 0.15556085 -1.7257545 0.97495115 4.320754 2.2679782 -0.79849094 2.6175961 -0.3717187 -1.2384776 2.5875888 -2.4936244 -0.39464262 0.17743504 1.2829384 -4.0562954 0.64635116 -1.2345666 -0.21218407 1.5280886 1.400231 0.34023976 3.364743 -3.0763836 0.5549431 1.1647282 -0.5168659 1.5295918 4.510436 2.8909373 -0.70643926 -3.2582374 -0.724194 0.056034133 -1.7114494 1.570346 0.5554108 -0.59599966 4.0899925 -0.7901318 -0.26206797 0.8298671 2.8854988 0.3081022 4.6603656 -0.78807896 4.090472 -4.030554 -0.35912272 -4.8290753 -1.4027065 -0.087729946 3.3800569 2.3881924	2-dehydro-3-deoxy-D-gluconate is the conjugate base of 2-dehydro-3-deoxy-D-gluconic acid; major species at pH 7.3. It is a carbohydrate acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 2-dehydro-3-deoxy-D-gluconic acid.
119304	2.5206745 6.574746 -2.8595257 -2.778073 -2.2559557 -1.5404783 -3.3064215 4.5970755 -2.7303073 2.8407328 2.036115 -8.839986 -1.7549403 3.8261998 -3.7520351 -1.5774684 4.049514 3.6630719 -6.9704275 2.4984717 -5.7174788 -2.5640454 -5.808102 -7.3730116 -3.8942473 4.6536093 1.8495687 9.510774 -4.6106772 -5.3684406 0.78323954 -2.2292302 0.8185673 7.1488576 6.948263 1.8709154 -2.2870965 4.9781938 -3.4657016 3.8840232 -3.689772 -1.7317076 4.2022195 -1.0875617 -7.9687343 -0.32872728 0.46164614 2.477233 -2.1008666 3.7073486 5.1323667 1.065731 1.8827085 3.8217776 -0.5962721 -0.3543729 1.8750826 0.510523 -1.017566 -2.0052347 1.9557493 -6.272802 0.971225 8.427084 0.36260322 -0.28669992 1.9870441 3.1720853 2.9617023 -1.2845371 -0.39651546 2.6758904 -2.5422652 -0.1362969 0.853733 -3.9212725 -1.1399366 9.487467 4.7978387 5.6337485 -4.97723 -5.682245 0.72032976 8.009487 3.3195553 -4.179314 3.977952 0.6389687 12.721629 -6.8013654 0.6459973 0.63840306 0.84038764 1.4041971 -3.2340202 5.3433266 -1.3637366 -1.521586 -1.3229947 3.5092454 0.8228891 -2.426932 -8.874628 -1.4489484 1.7046752 2.785554 -1.9298074 -0.9394514 -1.7043333 9.022536 -4.04957 0.40078476 -3.4542422 -1.0091865 5.918797 -3.406176 -0.0037159026 0.85761523 5.4790955 8.609431 2.7877758 2.5900562 -9.569923 -1.8286678 4.64264 -9.336658 9.931225 6.7428875 0.57331276 6.7009263 8.207759 -2.8837836 -8.773938 4.779328 10.374096 -1.0235589 5.1827154 2.9499583 9.685268 4.488859 -3.319432 -0.70693725 1.4143324 7.4935107 7.4246535 -6.471653 -6.0772543 10.524396 -4.002787 1.631617 0.9109637 0.2844624 -9.77127 1.6068168 -1.2034783 -0.5466291 8.402547 6.815528 8.424075 -3.2293963 -7.334038 1.0366908 -10.391661 -5.1294026 0.37491935 -4.8036814 10.454955 5.1477704 -3.008668 -0.22979766 -1.7855586 3.7059424 3.8624792 -2.8601866 -2.6992135 -1.9124749 5.1367626 7.38381 -7.079125 -3.49118 1.9081976 -0.71783864 -5.961554 0.8151015 6.7485113 0.0042189956 0.3792394 2.016677 3.379558 4.6896477 6.802943 9.223593 2.4882383 -2.7065804 -3.5505648 3.7781634 1.9545124 2.2908497 2.3362913 2.183953 -1.6426468 -2.5471692 3.3488328 6.7660336 2.851557 0.40382248 2.0187604 -2.4258354 0.67766243 4.2020445 2.3619683 0.15124142 2.0666385 -3.2922192 4.7778187 -0.40714288 -3.2298155 -4.655109 1.416344 -0.6200375 3.1127055 -3.1134856 -4.3049045 0.6991015 -10.573769 -3.3693528 -2.9352362 -1.0057411 -4.5394926 3.6596708 -2.9861953 -0.123793945 0.09354049 -1.411947 0.87925136 0.5937186 6.6349983 1.9535074 -0.69725424 -3.1514843 -1.5748549 -6.7750063 -4.3342624 0.28297067 0.67420304 -1.3222876 3.3081365 0.80303025 -4.1687136 2.0461543 9.498076 2.6007333 0.19284067 3.4582627 -2.3668234 2.8367767 6.7180653 -8.534126 -3.4639626 -4.5795574 -2.0363908 -3.6925893 -4.054319 -0.019575795 -2.3317883 -0.9716958 1.0656824 -3.7888958 7.013718 0.45246497 -1.2031041 -2.1344779 -1.2690964 4.60346 6.0671115 2.2720711 -3.1002994 -3.7224312 -1.4798017 -6.1467547 -8.72276 -3.7826905 -3.1410189 -0.63955444 6.4773436 -4.2086883 -4.522231 -1.3365887 8.095024 3.034564 3.514738 -1.1934893 9.891081 -1.5946755 1.217534 -8.688165 3.80016 -2.8078423 1.4975717 6.6557255	7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid is a imidazolidine-2,4-dione that is 7-(2,5-dioxoimidazolidin-4-yl)heptanoic acid in which the imidazoline ring as substituted at position 3 by a 3-(3-cyclohexyl-3-hydroxypropyl) group. It is an imidazolidine-2,4-dione, a secondary alcohol and a monocarboxylic acid.
70680355	2.5692039 7.175708 2.761587 -12.955363 1.0487757 -8.953699 -4.4782667 7.536046 -8.935684 4.7153254 9.008435 -13.012022 0.8697126 -3.451243 -2.1329858 -5.5964465 -2.1775393 6.1243954 -14.962359 0.26128367 -9.720385 -6.511507 -1.2900977 -18.566011 -4.5626163 10.634169 2.717139 12.86149 -8.351929 -8.297009 3.1061702 -8.372603 -2.7235882 9.297689 11.995257 9.549601 -7.3745313 18.187466 -4.834423 10.396866 -2.3018801 -13.768202 -1.3145354 -3.136081 -15.240956 -0.6706624 -3.418222 5.7535605 -1.4251878 11.323056 10.364129 5.840061 8.943863 7.7225904 6.9219723 -9.831819 3.442142 -0.011205852 0.5872368 -6.452903 -2.8621159 -16.434864 4.466348 18.3703 7.0120234 1.3226539 1.5255127 -0.7411327 3.4908302 -4.162341 -0.5374311 -0.23034498 -8.207254 6.835079 -4.4577465 0.7041217 -3.4166393 8.571441 2.3588116 3.7823617 -11.071194 -1.5977938 0.5252067 11.439908 3.9928796 -2.1565542 4.7208624 4.0346737 19.148722 -8.222732 2.9458318 7.702038 6.9922304 -1.8687664 1.2301869 0.8587488 0.4601507 1.9550906 4.914135 11.036633 7.951997 6.22579 -7.478933 -1.7602817 -10.258432 6.116606 -0.36171502 4.425436 4.788495 12.560577 -8.566974 5.0883365 -12.807653 -3.218306 1.9519217 -2.5773518 -4.0892262 7.491304 8.323331 15.267893 16.395813 6.657663 -9.071291 1.0093914 6.203274 -21.547014 11.729964 17.515692 0.07958996 8.345537 17.770247 -9.041235 -6.6918974 6.413672 9.801718 -5.671098 5.0045743 3.4565995 21.111887 -1.2294132 -9.85899 1.2973187 2.1551116 8.718024 16.140467 -23.339823 -7.5428476 15.238532 -12.9531975 0.9533886 3.6366246 -1.7747426 -11.505853 6.156797 -6.868013 2.9820504 7.0474944 14.96814 21.084785 -2.1205492 -14.072385 3.7585032 -7.5899606 -11.947713 10.633129 1.9709789 9.482891 12.237076 -6.5964274 9.670737 3.770796 14.634664 -2.3782744 0.92820317 -4.9517365 -2.268143 20.38931 10.182422 -19.626396 -21.262312 2.077672 2.1330123 -7.739331 3.5780196 11.109404 7.2807813 -3.0207613 1.1227491 8.060295 14.702506 4.9591317 18.62209 -4.3624277 -2.8962111 0.15062758 1.9840707 2.4044707 10.121711 8.193057 1.9767866 -7.3170104 -0.9081046 5.1989784 5.8057466 2.8808832 -10.897391 1.3516471 -0.30441374 1.7568519 0.3539136 -4.310297 -1.8072255 6.2339387 -12.743381 -0.43651938 0.064447865 -9.4809675 -2.434369 11.815411 -5.4187317 -4.8315454 8.537932 -6.7583036 6.865917 -25.743534 3.5149953 -7.946113 1.6379826 -10.6185465 12.523373 0.43245924 2.727956 -8.706361 -6.8096285 3.320593 -1.2267332 14.599868 0.6504309 -7.4646597 0.19408129 -2.46027 -4.0160522 5.734354 -4.544072 6.9582205 6.187937 1.3281598 -4.4275765 -6.9307194 11.407665 9.699449 -0.25532794 -1.1917661 4.6258035 2.368474 -6.652785 9.835799 -8.875926 -9.835929 -4.7538853 3.2193048 -8.36326 -1.9091042 -4.975838 8.122356 1.1241615 3.231606 -7.3167534 11.816829 -5.655086 -6.7892613 -6.649488 -0.11718113 3.2755775 3.2499452 16.192806 -4.4890347 -3.7395558 10.015957 -6.143245 -9.125349 1.0630343 -3.8310552 -0.7647097 14.71382 6.1312866 0.19873688 -0.20442814 10.813218 8.780403 12.852014 3.6518004 9.972623 -3.223669 3.264019 -11.747897 5.9034085 0.03606522 5.923854 6.567914	N-hexadecanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
45479508	-0.07210681 5.35624 -6.907222 -19.064672 -9.119093 -6.897703 -10.060284 10.476453 -9.097193 15.365615 15.971216 -13.412413 14.265819 13.235133 11.207817 -14.7175255 13.36034 1.4435627 -29.047861 -12.071463 0.3219765 -11.814488 -5.8058405 -21.942013 -4.7984047 -3.3694837 6.479184 36.853657 -11.856656 -13.383735 -4.9985065 -1.6418502 8.213128 5.1606755 17.21285 12.428457 -0.33894092 10.587934 1.5179623 0.08283088 12.022756 -7.914708 0.44566968 -19.061361 -15.239684 6.4049473 4.604921 1.2029331 -0.751748 12.793161 15.540011 -6.968132 18.835537 20.932304 7.986193 -5.241414 -10.111405 -9.587585 -4.370522 -13.369917 9.1192255 -13.039349 0.05335606 21.682804 -9.435317 7.816082 4.844361 -4.7593703 13.809536 2.2469347 11.353809 6.691697 -22.097565 3.7475572 -7.9354897 -0.94578123 -13.6690445 9.612776 13.57786 -4.7814074 -11.068196 -1.9571276 -5.667675 9.062857 2.860409 -0.03173685 2.0413353 -7.4340634 16.742554 -5.395075 -3.469604 3.6324081 19.092031 2.3514783 1.255853 0.9110393 9.962777 2.0177062 2.2515016 -2.848245 4.5727096 -6.5928726 -18.714016 -10.149184 -6.771639 10.368174 -1.0898716 -5.3165298 12.98937 4.902482 -8.068301 4.306952 -24.77266 -4.784896 -3.7990384 -11.730166 -7.1181087 6.430251 11.816257 28.89273 19.177645 3.3117652 15.804396 6.849575 8.420006 -33.22425 18.042957 18.64751 -4.957527 17.406412 15.011591 -4.3933654 -22.480885 10.578635 22.24075 -2.2356682 -5.642393 3.429593 36.408295 21.959045 -17.56615 -0.84571314 -4.270984 17.404974 15.536061 -48.718937 -6.332705 4.663579 -31.165043 4.480553 -6.428979 -4.3259277 -39.23851 15.45233 6.331064 -3.9348836 13.78561 23.52612 30.563921 -17.630331 -29.88539 8.789259 -4.9138412 -21.342674 9.983922 -3.232966 7.306531 23.91233 -14.346817 2.265048 5.814204 19.283876 0.8504583 7.8944354 -10.678607 -7.786863 24.267723 17.22466 -15.840763 -11.689224 5.871929 -0.5884504 -18.98978 -3.691731 19.667303 4.4857903 -15.064435 4.050573 0.11785178 6.6219435 5.1254263 24.56761 7.865344 -8.622051 -0.87547857 2.4279993 15.689779 0.090679266 4.350539 8.279172 -0.21619514 -4.573452 11.029495 10.935938 -4.447436 -5.7748055 6.372532 -9.592838 10.160879 1.1688933 -14.820103 13.231636 1.9798425 -18.934208 12.064301 -5.851108 5.228345 -0.9087786 15.164061 -6.683643 0.5981568 14.554109 -17.507944 7.555828 -30.089262 12.724725 -2.1221 3.3227758 0.13268977 2.6440082 5.527796 8.924566 -7.535418 -13.202771 5.4461904 3.453597 5.596053 -11.707552 -7.270951 -17.334272 -3.0613692 4.668789 -1.9503059 -7.6151843 -5.336708 7.2531962 2.2554994 0.358445 -9.649578 19.67793 6.9368296 1.0262041 3.1712615 2.152035 1.0708377 -8.142699 13.837302 -15.036709 -5.2996054 -10.160742 -3.1739578 -24.498083 -13.406086 4.092507 -3.9714346 15.852624 7.301181 8.027551 9.73431 -1.4408399 -7.288863 -7.122804 9.788848 14.725839 4.406694 11.409572 1.6583002 8.374429 9.857107 -2.3580604 -27.9893 16.061659 -16.730913 -0.5677922 15.900067 -5.3358736 0.29028052 -3.226009 24.967396 15.995216 17.873713 9.886508 14.627078 4.644998 -0.25846723 -14.179882 7.4468303 8.881683 5.7244997 4.7758374	Menaquinol-9 is a menaquinol having a side chain composed of nine isoprenoid units. It has a role as an electron donor.
129626638	1.4353687 8.618688 0.0826827 1.4378189 1.0668792 -10.49833 1.8675879 4.08362 2.8699858 5.486114 4.6734977 -5.7962203 -1.6623054 4.620806 3.734961 -5.2673397 2.1713202 -2.5550177 -14.247572 9.19968 -5.187837 -7.985791 -10.557607 -2.9983344 -6.1965375 3.3892953 -1.3673944 2.3899992 0.33272678 -8.269233 -1.2674042 -0.27496922 3.685101 6.6479006 9.022475 1.0294579 -0.26018915 7.5115733 2.7241347 -0.22043061 -7.44992 3.9807427 -2.4151297 -1.5858119 -4.8548713 3.721518 3.6994612 -1.2357324 -5.3297844 2.276891 8.692399 -3.5891197 4.790423 4.784486 9.227953 0.0381179 -3.7231443 0.39625084 -4.7496867 -2.6063406 4.902406 -4.658225 2.4531503 6.3744583 -4.523278 4.220707 -0.15830284 0.8830118 -0.64245164 -1.9101877 0.78966296 3.792819 -10.366062 0.8355773 -0.82216626 -1.845523 -9.176486 3.3402016 1.3355781 3.4718435 -0.1858964 -5.5984573 -3.4520333 2.2561278 -1.007792 -0.79240096 5.848611 3.03606 4.0109396 -0.48959312 -1.7392415 -1.1198798 1.4423368 1.1996454 -2.997112 0.016277492 8.307345 -2.9422307 0.34259814 -1.8052051 6.2310295 0.6353242 -8.10045 -0.46057183 1.6998396 -0.49754292 3.6661723 0.070201494 1.543492 6.6234407 -3.149701 2.3312705 -2.204293 -2.1785145 6.63675 -1.035871 0.4795582 -0.06880465 4.1589026 6.3833733 7.63181 -2.3366108 -10.05836 -0.6991112 3.8068972 -10.50464 11.362893 5.596323 -2.2650912 7.5329905 3.8683994 1.7575831 -9.239106 8.437047 14.428263 2.3965824 6.358457 -3.7389135 11.044476 6.8983755 -2.714964 2.7723322 4.3921084 2.771634 12.814213 -5.373349 -5.0002003 10.0996275 -6.317323 3.0169299 7.397398 -0.2153784 -11.56043 -0.039135583 -1.7770053 2.8275256 11.39368 5.211144 9.994123 -4.5858846 -6.5202312 0.39892384 -8.048431 0.99890995 5.1478353 -5.846841 17.89943 4.9487844 -7.1442404 0.29915255 5.36602 3.591844 7.3076725 -1.1162933 -0.10423364 0.30506873 11.050309 4.03243 0.32027096 1.3044425 -2.868514 -0.6446045 -6.1322227 -3.3150463 3.54671 -2.300504 -2.6048608 -1.5794945 0.3901701 -3.7963452 9.394003 5.1635513 1.9142513 1.5790807 -1.6086917 3.5367448 5.521844 -0.08763997 -0.6355908 -0.57245857 -2.5715754 -5.01449 5.4739575 8.321964 3.5468771 0.24180593 1.4461327 -0.9292241 3.4320586 7.139816 0.21223241 4.057443 0.3818157 0.11076653 3.89438 3.275863 -3.6522722 4.781555 7.530831 -2.1306574 -1.0707937 -4.8120084 -2.7607002 4.1716757 -5.30719 -6.1312013 -3.5782793 -0.47240275 3.6761463 -1.2716773 2.6666145 5.4619107 -1.0363064 1.3518054 -1.9928662 -0.3225801 3.3278515 -1.7658818 -6.211059 -2.62986 1.1539505 -3.9837847 -4.30962 -0.28977525 2.8232105 -2.5606997 2.3684034 -2.6838734 -2.3883405 -1.5873916 3.6621263 3.8663845 2.2151976 4.805568 3.187344 5.336246 0.32953942 -8.7398205 -3.2344158 -1.9950324 -3.17382 -4.8243093 -1.6039205 -0.5015767 1.1273328 -2.5590014 4.5766187 1.6871698 3.9505265 -1.7206645 0.44261554 4.1596446 7.048086 0.6035377 8.740846 5.346052 0.68233097 -2.5378177 0.86186635 1.7982216 3.2398632 -5.2178507 -3.7338693 0.08223824 5.806653 -6.7951074 0.73819005 -2.2422376 2.980401 1.0320687 4.9026146 -4.818621 7.537389 -2.7036304 4.069186 -6.8455544 -2.8282287 2.3412156 8.475522 3.9233692	Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide is a nickel coordination entity obtained by complexation of nickel(II) with pyridinium-3,5-bisthiocarboxylic acid mononucleotide. It has a role as a cofactor. It is a nickel coordination entity, a pyridine nucleotide and a nucleoside 5'-monophosphate. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a Ni(II)-pyridinium-3,5-bisthiocarboxylate mononucleotide(1-).
64747	-2.4701467 9.882446 -0.09839737 -7.539997 -0.8530851 -14.253674 -9.795157 4.240621 -9.522049 2.8272197 10.775511 -10.297141 1.5124959 8.217288 4.316513 -4.678378 -2.7659416 -0.997824 -12.45866 7.798267 -13.015688 -2.3127692 -1.2314992 -12.196881 -1.4956735 -0.8114164 -1.7999685 10.634554 -3.6110094 -8.9663 -3.137359 -5.3636374 3.4405527 3.6806452 -1.0310006 6.623449 4.2760925 4.970351 -2.2015047 6.6029463 -8.497392 3.6397264 2.9109232 -6.4932203 -3.6019309 -5.8705993 13.017713 -6.8969707 -2.9946725 3.675226 16.452362 2.5352762 5.083255 3.774572 -1.9759718 -1.1787324 -2.5113373 -7.3683715 -10.446741 0.9338478 -1.9126385 -0.7629539 -1.864746 3.7789505 -1.150747 5.5949836 -0.07002865 -1.5580932 -1.5247202 4.0908775 0.71926355 8.574343 -6.9582815 1.5348148 -7.2677474 -3.1588638 -7.5862026 8.789182 6.4189963 12.249336 4.1247034 -6.9105415 0.08258237 -0.88378835 -3.7733033 -7.093223 2.4915977 -1.121554 12.721724 1.639193 -4.0472107 -14.030537 -3.0710707 3.9033556 -0.036306445 4.206614 1.1406295 -0.7536552 -12.632847 0.16058248 -1.542265 -5.8391795 -9.040508 -4.734501 2.1025658 1.0441403 -0.008509994 -9.133431 1.5854893 2.1336317 -2.3726056 -11.39688 -8.313472 -2.1083333 10.453879 -5.4528666 7.544369 1.2451994 1.5912502 5.7529597 3.7310376 -3.688325 -9.227387 -2.7820003 12.4108 -11.888178 8.721953 12.340835 1.12865 -3.1887004 10.396987 0.6494628 -12.951686 1.7014731 8.121038 7.364881 -4.791988 -9.909278 1.5223831 2.5210419 -5.3802285 0.8659841 -0.58315635 7.0866404 20.42428 -11.979405 0.7268148 0.7641775 -5.762037 4.0957556 14.605959 -10.271992 -21.247194 2.1356537 0.21454932 0.9723325 6.9223495 -1.3520732 1.0920539 -11.213926 -2.0224285 -0.96116734 -5.358597 -6.0372763 7.3920875 -7.348675 17.531734 6.893312 -5.7533073 -6.139245 -1.6724834 -2.1634438 9.818453 -0.37014806 6.9637213 -9.903094 8.185073 -0.11083484 -11.700654 -5.1852984 14.086164 1.7381525 -9.854354 -2.2496905 5.9803967 0.9935212 -14.109826 6.835809 -1.9279587 1.9935207 13.216322 -1.3672433 -0.024541967 -5.2755256 -11.843284 -5.381027 7.7461934 2.0033534 -1.8636502 -1.4779962 -1.9919736 -14.30008 4.9042554 7.0385494 0.97854835 -0.34537268 1.5404508 -1.6840824 10.904588 6.795117 -3.8100228 8.700133 0.51150966 5.091636 9.214765 2.866094 -8.526824 6.2334533 0.5595 -5.0849113 6.1611667 -15.216437 -12.2806225 -5.3852468 -15.66915 -0.49531865 11.419104 -3.177458 -0.9488802 -2.6102889 5.6631227 19.381912 2.527035 -4.240491 -2.2011292 -1.6017067 -3.5782301 -0.48240933 2.0731344 -0.23718642 1.8391473 -6.6421986 -4.5015335 0.31629038 -0.4449082 -6.0024905 4.025854 0.93900824 -10.671327 3.4928656 2.037421 12.756643 7.943514 0.1420684 -10.108888 0.8512134 6.268782 -8.474886 4.0932884 -7.048087 -2.3456874 -3.6289387 -7.0446606 4.032578 -10.065787 -1.3748841 -4.992901 2.884563 3.5156868 6.2488847 5.044576 -5.063143 3.7426097 16.234299 21.543869 -8.477258 8.895523 7.9615793 -1.9677742 -2.718228 -13.092514 -15.879854 -14.110908 11.759583 9.302149 -4.1325912 8.227896 -2.8147252 7.332877 -1.7319133 8.8586445 3.603408 13.351221 -8.444361 1.7032549 -9.824803 -2.9707518 1.5373313 4.0694475 6.5824747	Fenoprofen calcium is the dihydrate form of the calcium salt of fenoprofen. A non-steroidal anti-inflammatory drug, it is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic and a non-narcotic analgesic. It contains a fenoprofen calcium (anhydrous).
86290181	11.008867 21.764835 8.664542 -15.401081 7.8713627 -29.068544 -5.6135573 21.870796 -0.23132253 15.884845 21.52322 -22.120842 -0.88758695 2.4075453 2.3256943 -15.04085 0.79058623 4.660496 -36.680412 10.458426 -28.296816 -21.63961 -18.449322 -29.685528 -18.55732 16.213583 4.8711476 23.366644 -13.687764 -19.982252 -0.94307387 -8.044791 1.2496879 20.47562 24.237564 13.243441 -2.4356828 32.350536 -2.9376218 14.9386835 -16.753075 -10.83433 -3.682551 -8.780734 -25.705675 1.4108216 4.8483315 2.9283419 -5.516419 13.0451975 29.658827 2.6096735 18.083548 15.860275 23.482618 -12.892647 5.776139 -4.1722016 -8.403686 -13.201459 3.0591655 -21.499828 9.325374 23.82146 3.914912 0.8151939 6.68169 0.028631646 7.9559927 -0.57595855 0.02540996 4.609955 -23.160297 12.474921 -5.2386184 1.9674265 -18.280783 10.825803 6.0860705 7.0693903 -15.789767 -13.426831 -1.5022478 13.684341 4.8843684 -3.548831 15.691931 13.028945 25.557037 -12.238817 -1.2343942 6.518321 9.946638 1.808125 -8.021412 0.2560181 15.946149 -2.5946405 9.834882 11.677157 14.996501 13.699397 -15.0385 -2.202569 -12.300192 1.3866662 2.3402486 -0.6489793 10.637364 30.36691 -22.480824 1.0719299 -18.609661 -3.0267286 17.71494 -1.4142448 -2.6480932 2.8325686 20.60126 21.576014 30.748001 0.8330031 -32.82028 -2.0247834 14.346853 -35.674633 34.440006 26.406805 0.7453698 23.974297 24.490526 -7.602118 -20.739138 21.880714 29.594788 -0.21301346 13.587629 2.2094717 38.727768 11.542269 -7.628657 -4.941408 4.664589 21.568815 37.218525 -35.201946 -8.749957 36.015667 -27.091574 4.089548 17.333788 1.4706073 -27.413847 2.9850307 -10.1523695 8.06824 24.014765 28.905968 34.213062 -9.069063 -21.910748 5.2218237 -25.425533 -18.943775 15.540931 -12.096599 31.616724 20.642687 -22.916605 6.519384 10.026828 20.176682 8.47437 -5.934662 -0.68336445 -8.905551 35.8167 15.134514 -11.573821 -21.028805 4.4126387 1.3111777 -11.523292 -1.1864669 17.50114 4.6205716 -5.4423165 -1.553796 9.869849 9.610852 17.255852 25.662296 -1.4639921 -3.5361738 -10.121907 5.493422 2.9471233 3.7431605 1.8697671 -1.2151448 -17.902422 -11.8319 14.39582 21.353218 3.6388164 -5.148346 4.8442726 -1.3995153 13.690273 14.498486 -2.4527519 0.63604677 5.099208 -4.738354 0.075848386 9.219856 -13.225918 5.2500205 20.969503 -3.3883083 -5.792668 -3.0176504 -14.358015 11.158766 -35.32935 -9.169699 -8.091107 -0.57208854 -6.8458242 6.4837217 -2.6300101 15.62383 -12.4027195 -10.477542 3.0890424 2.237074 29.187454 -4.6388054 -4.602749 -1.6402255 7.554831 -3.8269956 1.6326654 -9.919597 15.983436 1.883609 6.58115 -8.028601 -7.882441 5.898367 19.651808 6.433631 4.145764 2.913896 -2.5812972 5.5177927 10.156959 -26.988653 -10.630374 -8.032049 0.8351466 -13.16892 -1.9553657 -7.6708307 12.279381 -3.9199233 5.4525213 -3.3948934 18.106516 -9.49786 -5.670304 2.3480985 16.391434 3.2783499 23.211067 14.106425 -3.682152 -18.13128 6.819816 -1.7779351 -2.5275772 -10.287766 -12.981215 -3.0176241 22.240938 -4.6272388 1.6913236 -7.6927853 13.1331625 0.40382233 26.876804 3.8384943 19.744263 -7.1804156 6.526556 -23.998062 2.1332452 7.878482 11.6125145 12.5854225	2-carboxytetracosanoyl-CoA(5-) is the pentaanion of 2-carboxytetracosanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 2-carboxytetracosanoyl-CoA.
643915	-0.19402741 0.9245837 -0.9112428 -0.66208255 -2.422854 -3.375814 -1.3353757 -0.56439334 -0.9864585 1.9331791 1.8640822 -1.4661064 1.5925074 0.010894917 0.38232836 -1.0705752 0.89742047 -0.6757262 -2.7239506 1.1039217 0.4317203 -1.5273349 -1.0452242 -2.589557 -1.7544675 -1.1210281 1.9551688 3.4215944 -0.9555981 -1.6506433 -1.0688391 -0.8655486 -0.11883992 1.9911134 2.438438 1.2337139 0.38888612 1.066927 1.5977002 1.0419972 0.493403 1.487625 -0.04858858 -0.5109426 -1.1908575 -0.71354663 -0.6324257 -0.15894172 -0.01951316 1.0745275 2.671541 -0.5339725 0.4458558 1.2875324 1.0958961 0.40029305 -1.1370448 -0.06475453 0.08263432 -1.2442585 0.6211134 -1.1478701 0.097563215 2.7719772 -2.0338159 1.8250376 1.3697996 0.24673477 1.5662788 0.22815242 1.8350947 2.3435829 -3.155166 -0.4392515 -0.87727994 -1.0818346 -3.7866552 1.070343 0.70837146 1.158143 -1.6037395 -0.7273925 -0.52347606 2.505285 1.1693113 -2.0521016 -0.8560546 -0.80693173 1.760725 -0.03205144 -0.5784477 0.51895684 0.9772265 2.0226417 -1.002896 -0.28915918 1.2851975 -0.9433104 -0.8399222 -1.1426562 2.2485719 -1.6733677 -2.0615091 -1.2341038 -0.6571919 0.7315862 -1.4059649 -0.72055215 -0.36190078 1.251385 0.81380224 -0.22129393 -2.4267716 -1.5907693 -0.1475986 -1.1179507 0.12251377 2.4365933 0.68294084 2.0839288 -0.2485236 -0.12901121 1.6392994 -0.33392513 -0.24364153 -1.8680379 3.0323873 1.5310955 -0.8480258 1.1521482 1.1197236 0.2689242 -3.2199228 2.1651661 1.7540586 -0.55180544 -0.15190113 0.71007526 4.1695375 1.6392101 -0.43432254 0.108594716 -1.02345 1.7115467 2.1945312 -5.081001 -1.0918531 1.1612444 -1.0660565 0.26820308 -1.9268675 -0.14866172 -2.832684 1.5760105 2.078466 -0.7077638 1.2703 1.8928337 2.599043 -1.3721821 -3.4414806 1.5347841 0.50622714 -1.6705259 -0.249191 -1.04064 2.851593 2.846967 -2.674435 -0.0031652302 -0.22273488 2.7252629 0.83653975 1.697796 -1.3856809 -0.30303738 2.8294032 3.27286 -0.14180267 -1.5225816 0.7866552 -0.41074413 -2.9033391 -0.24523908 0.66661817 -0.26684377 -3.3065526 -0.04920268 0.51720035 0.69799685 1.6327893 2.3223321 1.5123293 -0.9266519 0.4326208 0.9863812 3.5311973 -0.26193142 1.2361616 1.0255228 -0.75582546 0.5979264 0.11199134 1.9650073 -0.97007585 -0.9884856 1.8936434 -0.7343324 1.7861123 0.91784346 0.19438325 0.2128014 0.8593617 -1.6371145 2.1713002 0.48489842 -0.45655894 -1.605689 1.4262745 0.75533336 -0.2493391 2.1307666 -1.5137732 1.6705736 -2.3399718 1.3261847 -0.893546 1.5334046 -1.0676509 2.130154 0.27770948 1.1150107 -0.7934034 -1.0690742 1.2165885 0.48040158 -0.51966864 -1.5467211 -2.6421788 -1.8315324 -0.5679065 1.6425275 0.18390654 -0.7536102 -0.7682707 -1.01774 -0.9371243 -0.005270079 -1.8714379 -0.14178556 1.352187 0.8924024 -1.1456774 0.64396966 0.10594907 -0.18894991 0.50782114 -0.38899457 0.13110092 -0.12296818 -0.25639638 -1.9153571 -1.2017064 -1.6864249 -1.372215 1.1778756 1.3927842 0.6898825 1.046879 -0.842033 -1.2471077 -0.91601115 1.0557393 1.8202018 -0.8602584 -0.45905757 -0.69620913 0.8090644 -0.34603953 -0.41401517 -3.260166 2.7631052 0.31920037 -0.24733658 -0.14949392 -0.2878723 0.027939096 0.57712567 0.8135051 1.2345707 2.9651034 0.18676063 0.34599203 -0.5969669 -1.0914953 -1.9345076 0.3629546 0.38241017 1.575299 1.4086627	Angelic acid is the (Z)-isomer of 2-methylbut-2-enoic acid. It is found in plant species of the family Apiaceae. It has a role as a plant metabolite. It derives from an isocrotonic acid.
3032818	-2.8412843 2.920493 -0.26824135 -3.0236676 -0.1758442 -5.540581 -4.658432 1.0079453 -3.172205 1.6928657 5.405298 -6.500332 0.47196704 6.502557 3.567709 -0.24459207 0.76461613 -0.10111129 -7.5944276 3.8459668 -4.303495 -1.8422287 0.9823456 -4.969795 0.12412827 -0.35580772 -1.788136 6.429385 -2.1953297 -3.188664 0.8467847 -2.4328976 1.5462499 2.9405923 0.70938534 3.5964508 -0.07802461 2.0355096 -0.3606068 0.20529465 -1.3640355 2.1509087 0.21579823 -4.2685394 0.29157636 -3.0433366 6.157694 -2.452713 0.25833625 4.127316 4.6663585 -0.29469907 2.3142135 1.2393441 -1.0092244 -0.75109684 -2.23516 -2.4102302 -3.146572 -1.0060122 -2.843557 -1.4451182 -0.52451867 2.685092 -0.7748221 -0.36890906 0.74785745 -0.032307573 -0.56658965 1.7772723 0.038395077 2.6747653 -0.8117677 1.0326573 -2.4775832 -1.0166638 -4.394047 6.3329167 4.225215 5.414587 0.87760514 -1.9065392 0.3910612 -0.4417464 0.3546478 -1.1121483 0.8479198 -1.5153382 7.9668255 -1.83864 -1.8704671 -5.299466 -0.81290585 0.61534387 1.888424 2.0337727 0.59300786 1.132177 -4.036187 0.37225124 -1.7452198 -3.2427657 -3.6978762 -1.9306917 1.6450734 0.87188387 -0.6335559 -3.9478483 1.2397555 1.3615336 -2.7623932 -3.6621966 -3.9062061 -1.6195693 5.154466 -2.2854545 1.7408727 0.95886064 0.6862947 3.7990177 1.6222842 -0.012791324 -3.5114818 -0.51601285 5.4426594 -5.323672 3.697016 5.940191 -1.4162836 0.50450677 3.5079522 1.0411642 -5.747272 0.38784897 4.7492976 2.789616 -2.4987326 -2.5102284 2.2096105 3.1275556 -3.8284 -0.2602012 -1.0214392 2.3963661 7.8102746 -5.696224 -1.025935 1.0718513 -4.6671634 2.2034354 6.0900044 -3.5036628 -9.612978 2.249407 -1.0790869 0.74078333 2.6436398 0.74759597 1.4725194 -5.7978034 -1.1344833 -1.2067171 -2.0850863 -2.747419 4.9577465 -1.935902 6.7053037 3.1267266 -2.2947102 -1.8574772 0.49545634 0.27275044 3.355556 -0.63775706 1.6981398 -2.858844 3.8164585 1.1864016 -5.085202 -1.2525065 4.5331945 -0.09087495 -4.161234 -0.86636704 3.5198412 0.22561905 -4.5421004 2.5142958 -1.2153519 1.287817 4.702699 -1.0485551 -0.31265432 -1.4822967 -3.3715887 -2.0392737 2.7218494 0.13893524 -0.71749 -0.9005015 1.8241193 -5.493165 2.447028 2.7483633 0.7994374 0.8475565 -0.8513861 -1.4150827 4.193332 2.6153216 -1.1649696 3.7019272 -0.10250776 0.8048682 2.1632533 2.1334088 -1.7872045 4.022689 0.3506953 -2.4813504 2.2800794 -5.9468102 -5.0674586 -1.7876482 -5.9160438 0.51653653 4.3990245 -0.43696684 0.17721698 -1.7207308 2.857027 7.976215 0.71674705 -3.4350917 -1.2109897 -0.06714352 -1.190066 1.2068832 0.66039234 -1.1656497 -0.13016343 -2.9649022 -0.8489212 -0.7190466 0.2926984 -0.5905776 1.8149707 -0.09525863 -3.693496 1.5902257 0.78158504 4.3406324 4.0895295 -0.9026602 -2.9552042 -0.7263663 2.0876365 -2.5844145 0.28411537 -3.5362792 -1.6420115 -2.6870592 -2.9393544 3.5852997 -3.9140139 0.38449854 -1.508507 0.6334912 0.8693835 2.455155 1.5239435 -2.6793342 -0.33527625 5.1256146 8.940239 -1.9307411 2.9696789 3.4099805 1.6913149 -0.45172718 -6.117563 -5.1055717 -4.182669 6.02407 4.5688396 -2.5585222 2.712613 -0.58789915 4.502562 -0.2397982 1.7006819 1.2381907 6.0292187 -3.5373564 1.2939991 -4.6635113 -0.76661193 -0.32818532 1.0569674 3.6308405	Naproxol is an aromatic ether in which the substituents on oxygen are 6-[(2S)-1-hydroxypropan-2-yl]-2-naphthyl and methyl. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic.
125708	-0.006344676 1.419267 -3.7485712 -2.4419067 -2.7736504 1.1398718 -0.62213486 5.1425557 1.3497788 0.2993031 1.273814 -6.2146335 0.9798298 10.8141575 0.095545314 -3.0120575 5.744915 0.9794285 -7.364437 1.3473957 -3.614543 -0.5896212 -1.5701822 -3.2315454 -1.464821 -1.3904784 -0.39933982 6.506389 -2.4830651 -2.5474923 -0.5257838 -0.6580019 3.0693264 4.1678114 2.1725764 3.9712749 0.89093393 1.5230287 -1.074265 0.46894804 1.4550121 -2.616514 -0.21292368 -4.8458724 -2.416818 1.6438966 5.0908456 -1.8333678 2.099647 0.08286591 3.42053 -1.3505375 1.8110768 6.945244 -1.6848434 -0.86483467 -0.9027111 -4.5793567 -2.461523 -2.2499788 0.0037414134 -0.8062743 0.14217927 0.8181912 -1.5299911 0.40287495 -0.38205856 2.6312904 -0.5445802 2.7481465 1.6447994 -1.1154177 -2.3560684 -2.0463371 -2.1884482 -2.4440508 0.48863232 3.6580713 8.50719 4.333557 -0.71972156 -3.6992974 1.1244975 3.4019256 -1.039256 -1.4331728 1.9928546 1.0765282 4.7485366 -4.025232 -2.5871396 -0.24257466 1.4112849 -2.025869 -2.0689855 4.999218 0.9081926 1.0229346 -0.3430057 2.243587 -0.38267356 -4.08259 -4.936041 -0.50329995 -0.021295577 0.12726559 2.6558728 -0.30077055 0.3092783 1.9504462 -1.6963389 0.14016333 -2.24892 -2.4534853 2.4293325 -1.5347369 1.8965605 -0.38394618 3.4194653 4.4508557 2.6291327 -1.0660598 -5.047804 -1.3767132 2.2406793 -3.72045 5.2517576 0.3817702 0.46710035 3.303773 5.0011272 -1.9019707 -7.4664884 0.9418724 6.852434 1.0737007 2.5501294 -0.1332624 4.571802 5.529394 -2.685164 -1.1950023 -2.5076528 3.5521903 5.169955 -2.683677 -2.9621527 5.356684 -3.6981575 -1.147776 2.2315655 -2.1321373 -11.029352 0.8316493 -1.3085556 -2.4053986 3.2701206 2.4738288 0.22676525 -1.5786955 -1.2931852 0.17049003 -6.4258957 -3.1636267 1.3380154 -4.4414067 4.5674844 4.224407 -0.8801895 -0.8990162 -0.074602544 0.60900337 5.585866 -3.110042 1.1111736 -3.0570145 2.9500406 1.6533282 -1.5138687 0.8013068 4.5979934 -0.6313134 0.08989374 -1.1930239 2.7705886 -2.587349 -4.543487 4.5969405 1.4432538 0.944391 5.8736343 2.2248409 -0.7337094 -1.8199384 -2.8692813 -0.06457773 -2.1311996 -3.779534 0.14223754 0.1542919 0.47503054 -3.8725436 2.0672798 1.0123738 -1.5805029 1.557221 0.765849 -3.7295165 4.1584506 1.9731345 -1.0923752 6.1699133 2.5247629 4.527969 3.2167115 -1.100576 0.50489163 2.872234 -0.7878499 -0.854743 0.30942267 -6.206954 -3.8938868 0.33299178 -5.3997016 -1.0949013 4.7154155 -5.3153934 1.4063848 -4.9318624 1.6495881 3.7177162 1.3781744 -1.1478825 0.74131733 -1.2212706 0.28480983 0.57136303 2.73358 1.0589515 1.7601535 -6.2239017 -3.4698524 -0.34160012 1.2522582 -0.050469264 3.7447572 1.8067489 -3.6447077 1.559507 2.5867863 2.7038212 5.5656977 -0.06548089 -3.9071448 -0.8809329 3.023323 -4.7084846 1.5795424 -4.620354 1.5082866 -2.8148603 -2.7292838 1.6300647 -4.381656 2.0372999 -0.19070777 0.5779741 0.5427487 2.0378208 3.224873 -1.6229262 2.3499465 6.336389 5.944231 -3.5410903 2.6216977 2.6964943 -1.930528 -4.113138 -7.287469 -2.9859884 -7.4201226 1.9852802 3.4274645 -2.994292 -0.5944632 -0.096089244 2.674181 -0.045986123 2.366424 0.29061422 6.67383 -5.2901535 0.4009754 -4.1934433 1.2039762 4.22641 1.4129336 0.5487972	Dibromobimane is a pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing two methyl substituents at positions 2 and 6 as well as two bromomethyl substituents at positions 3 and 5. It has a role as a fluorochrome. It is an organobromine compound and a pyrazolopyrazole.
102803	-1.517393 2.370961 -1.0508566 -1.7458346 0.32861328 -3.7897172 -2.8027148 0.88589203 -2.8625197 0.6312396 2.8760986 -3.7043667 0.88254493 3.7418704 1.9255906 -0.059174646 -0.14641985 0.042144954 -4.915329 2.0562742 -2.8198907 -2.0395164 0.28367028 -3.5730681 0.21438806 -0.3914 -0.574591 3.5567465 -1.2600789 -1.8909482 0.12334633 -1.5888623 0.6860485 1.601204 0.6164702 2.3616343 0.5376546 0.66288674 -1.023644 0.09097099 -1.3344733 1.0561954 0.6628437 -1.9523219 -1.1308246 -1.263708 3.695618 -0.8413273 -0.05615566 2.6481092 3.2325556 0.97044384 0.7543523 0.6414134 -1.3197719 -0.05411336 -1.0869796 -1.6064093 -1.3010871 -0.46655416 -1.8517643 -1.2306664 0.6233677 1.4150885 -0.2582745 0.43275237 0.24944931 -0.21765967 -1.6547601 1.316093 0.31967938 2.2815988 -0.6284097 0.65810794 -1.3674835 -1.0657549 -2.4682972 3.381685 2.7598124 3.2150958 0.857985 -1.5139308 0.3713451 -0.20627046 -0.44347143 -1.8543813 1.4264135 -0.9497906 4.5058465 -0.9815774 -0.8788325 -4.1981554 -0.61293954 0.63252985 0.6217346 1.5955477 -0.11731361 0.57274985 -3.8917308 0.061253995 -0.13215786 -1.9862379 -2.9365485 -1.835323 2.666511 0.35989702 -1.2551675 -0.817413 0.3618003 -0.038791746 -1.7400889 -3.333671 -2.2854922 -1.0142164 3.0059676 -1.862276 1.7098163 0.44011056 0.18828157 2.3438509 0.039995253 0.30090782 -2.8159409 -0.52786905 3.2216194 -2.5910733 1.6225485 3.947549 -0.49058032 0.15346712 2.191212 0.6341777 -3.7762506 -0.38661802 2.4536703 1.0389761 -1.8397446 -1.9048811 1.5949607 0.8994689 -1.520156 -0.030888982 -0.37318355 1.7808177 5.137799 -3.6492712 -0.32065812 0.53177315 -2.864115 0.91785735 3.5709412 -2.666838 -6.228519 1.6788139 -0.6253202 0.17253757 1.5718468 0.51606584 0.0023274831 -3.820819 0.097123906 -0.4064731 -0.61084557 -1.980135 2.2886786 -0.4946699 5.269575 1.5056034 -0.6009565 -2.0477388 -0.66561484 0.9200547 2.5913777 -0.41657043 0.67994547 -1.4607952 2.4363184 0.030848512 -3.1463838 -0.49135283 2.6658738 -0.61829865 -3.3833528 -0.44985744 2.0052838 0.32784563 -2.8185885 1.0098414 -0.4155931 1.0521272 3.1174552 -0.08108862 -0.22908728 -1.4410882 -2.252694 -0.71237946 2.245524 0.20639679 -0.44918734 -0.5768522 0.83738995 -3.5293334 1.4271288 1.3840725 1.093376 -0.14369059 -0.035964444 -1.060209 3.2600348 0.93451333 0.69958556 2.0289898 0.038120314 0.9500455 1.0154917 1.3747005 -1.3424548 2.0504253 -0.0323323 -2.029632 0.900592 -3.8632882 -2.3358805 -1.2813325 -4.1256495 0.25504953 2.316592 -0.302656 -0.7834875 -0.3795156 1.7830485 4.6717935 0.6459692 -1.1846156 -0.4009751 -0.6095071 -1.4975723 0.60272723 0.046903897 -1.444604 -0.25994924 -1.2977861 -0.38365462 -0.044684887 0.98286766 -0.7773232 0.08727218 -0.29181886 -2.0018134 1.3734348 1.0448154 3.2609704 1.0267389 0.8653125 -1.9773145 -0.4285149 1.5777107 -1.6087575 -0.25622362 -1.575662 -0.53369665 -1.1585145 -2.5904744 1.7212842 -2.7266898 -0.0052614063 -0.027350485 0.51607835 1.1511981 1.4386365 1.3863776 -1.3463953 -1.3478922 3.094741 5.123892 -1.3507276 1.7880669 2.1891932 0.54565394 -0.14558148 -3.4347029 -3.2063353 -2.136472 3.9256191 2.6981874 -1.3191551 1.1834006 0.20652547 2.8360295 0.2581091 1.1555738 0.64642054 3.659634 -2.6063652 -0.07617521 -3.2044399 0.16250409 -0.4426375 0.8039978 1.3575773	4-(1-hydroxyethyl)phenol is a member of the class of phenols that is phenol substituted by a 1-hydroxyethyl group at position 4. It has a role as a mouse metabolite. It is a member of phenols and a member of benzyl alcohols.
24779047	7.723898 13.604591 4.9875946 -14.116006 5.9209843 -12.547108 -7.9392543 10.064601 -13.522973 10.277034 20.306854 -16.452435 5.64276 -0.14373562 -0.6813969 -10.356429 -0.26969934 13.641608 -25.561207 1.5581917 -9.177574 -8.230103 0.2230455 -23.60968 -11.011506 16.109837 -0.111621216 22.910376 -12.977516 -14.7728195 1.0588486 -12.629166 -5.8059335 11.138512 21.25363 14.593355 -8.037418 31.654032 -2.8398693 14.129244 -4.801121 -18.74206 -5.0478086 -7.573563 -23.719183 2.3685677 -0.78994286 4.847853 -2.906338 10.11753 20.286919 7.188024 15.864063 9.984169 13.244573 -17.142012 0.99218524 -2.4178321 -2.292545 -9.537164 -2.0373425 -23.688198 2.7011364 27.445341 10.957839 3.3169568 1.616498 -3.730515 11.85361 -10.654866 1.261374 -2.071331 -11.607982 12.420562 -2.7761776 4.825984 -8.833636 15.003821 5.4059734 6.86159 -12.571149 -1.8013059 1.0760562 16.38369 4.0437503 -0.36468732 8.166761 7.054789 27.867487 -14.694655 3.285096 11.990534 16.666279 -4.9890985 -3.844965 -0.7639903 7.378026 -0.4419157 12.410125 15.3323965 13.090673 9.163702 -9.968278 -1.1495464 -23.725729 10.292658 3.494125 -2.4737132 10.549977 23.374155 -12.821563 7.795106 -22.850824 -5.365958 5.6345186 6.7661524 -8.495864 9.968703 13.982704 18.974983 29.793585 4.236162 -11.840648 0.3466285 13.391989 -42.888527 22.587103 29.822552 0.5760299 20.9206 24.73829 -17.383116 -10.79935 9.880996 17.907934 -3.6954057 11.896662 5.5302467 30.624977 3.8679922 -13.339329 2.5266268 1.853939 9.96811 26.855738 -34.370815 -7.5451837 27.414587 -20.13562 1.3003 7.3290963 -0.34128946 -21.431076 4.729287 -11.509666 9.789953 9.378007 25.256916 35.795555 -4.2354646 -22.694714 10.12359 -13.385921 -16.028116 20.79258 0.67550105 11.421794 23.999912 -11.502863 16.966637 12.069284 22.189383 -1.8309278 5.1699696 -4.065228 -0.8583987 34.821617 9.950379 -22.586216 -24.37432 2.5431297 5.770923 -11.452502 -2.8559713 16.514242 8.721464 -8.187761 2.3607264 10.091824 17.92636 8.006349 30.838646 -2.9923067 -3.2187357 0.5249134 3.8853297 5.6829505 14.51565 10.117635 5.277516 -14.438051 -1.7063673 7.4262967 5.8933063 8.621255 -12.812202 2.1189685 -3.0752091 3.731803 2.3522382 -11.319087 -1.2461724 11.595245 -20.063782 -0.5959931 -1.498018 -9.131447 -3.9567587 22.297705 -7.463583 -8.418281 15.851364 -13.793878 8.634532 -39.569748 3.647852 -14.612696 -1.2775085 -11.427012 14.17344 7.172342 7.628949 -10.10439 -14.178014 5.732899 2.1990652 27.533136 -2.5471802 -14.281555 -2.5684276 -2.6489165 -4.181681 7.8797956 -8.256296 6.5315213 7.8680296 2.2049906 -2.5983777 -6.798869 19.880484 13.106468 2.4125662 -0.76010895 2.210813 5.4045024 -6.61326 14.7221575 -14.962749 -16.506426 -11.684713 8.022671 -12.567111 -2.893617 -12.357644 16.135895 -0.212739 4.497504 -13.401836 17.58358 -7.7248425 -13.08285 -5.893092 6.1685867 4.594105 3.7717237 28.406536 -6.9669933 -9.85014 17.123549 -10.136444 -9.238986 -0.33736274 -10.180265 -1.8137814 18.671793 11.472392 6.466259 -7.390545 13.207596 11.450425 18.493883 7.047975 13.7109585 -3.4872878 12.647824 -13.620211 5.7438054 3.8524003 8.006547 11.411283	1-eicosanoyl-2-[(11Z,14Z,17Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:3 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z,14Z,17Z)-eicosatrienoyl respectively. It derives from an all-cis-icosa-11,14,17-trienoic acid and an icosanoic acid.
5283583	5.397119 11.147425 3.363891 -12.490238 4.0460067 -10.94416 -4.5449157 10.971907 -9.560933 6.641336 12.301294 -13.848865 2.0576932 -3.9977942 -2.0833147 -6.9335074 -1.621248 9.498496 -18.844246 1.2284815 -11.314893 -8.585065 -2.1640573 -21.479315 -6.789542 13.554777 1.8741863 14.210579 -10.4083395 -9.649275 2.2122252 -7.8787694 -1.3222189 10.823456 13.686091 10.993682 -7.366678 23.32257 -4.6381116 11.037802 -4.584884 -14.920146 -2.1674888 -4.4319963 -18.367376 0.3109691 -3.161798 5.2019863 -1.9095985 10.543824 13.778457 6.9360523 10.881385 10.089965 10.102946 -12.568084 2.680486 -1.0392892 -0.36996052 -7.8135805 -2.210133 -19.298576 5.0689507 22.997852 9.8169565 1.5364584 -0.60855424 -2.9305115 6.400195 -3.5789928 -0.40943527 -1.9827902 -10.291301 10.323066 -3.3953216 2.2623081 -4.140113 10.1998825 2.085802 3.2519553 -11.7606 -3.5283048 1.1267549 12.415695 2.4878664 -1.4438891 7.388336 5.0630255 21.674738 -10.367766 3.9561424 10.030354 10.093615 -2.8517807 0.5582531 -0.4091901 4.462284 -0.49853694 9.559382 13.054732 11.1042385 9.467055 -9.936532 -1.918687 -13.894227 7.0329113 2.4532056 3.6850438 7.177954 16.5234 -10.375515 7.2670054 -14.284177 -3.053255 3.7638044 -2.1042526 -4.996639 6.853313 11.058562 16.693768 20.964098 6.9742856 -14.619995 0.32501802 8.741955 -25.49433 14.361173 20.218557 1.0483172 12.315729 19.976107 -9.92076 -8.173713 8.864023 14.341586 -6.1936026 9.455485 3.670577 24.257023 -0.20333646 -9.753003 1.9106703 1.8229926 9.8678875 20.561232 -27.046791 -8.77905 20.695942 -16.07099 2.546151 7.1900096 -0.47668493 -13.853747 5.3894434 -9.703409 6.6651425 10.907796 19.63488 26.34503 -2.7765503 -17.341225 4.5801306 -12.050755 -12.797858 13.981179 1.3964314 12.636455 14.84619 -9.184794 11.329602 7.197538 17.650553 -1.236604 0.10337958 -5.5029926 -1.709604 26.164461 9.964479 -19.547941 -22.376411 1.1500078 2.794427 -9.245106 2.9344187 14.0924 8.661056 -2.0045953 -0.76508904 9.465629 14.847585 5.0972304 22.565884 -3.8486533 -3.1082783 -0.5899472 4.0683627 2.9542716 10.910201 7.2728214 1.6676123 -11.80142 -2.5925634 7.7325764 6.403031 4.388055 -11.596838 0.96285284 0.4260844 2.1997948 2.2672577 -5.7769165 -1.4850508 8.8269005 -15.212241 0.2327202 -0.14535815 -11.692932 -1.8340591 16.389502 -6.2871485 -7.3949556 9.580323 -8.170346 8.76514 -29.928812 2.5475 -10.157815 0.68568116 -11.726448 13.123831 -0.31467032 3.8555157 -10.084543 -6.921399 1.2307355 -1.0521991 18.984999 -0.2198277 -8.701467 0.4315393 -1.2583873 -5.370337 6.2359495 -5.611267 8.56902 6.451483 2.0368755 -5.9027605 -6.094387 13.557874 10.722533 -0.9880821 -1.2149208 4.636389 2.7779639 -5.7022905 10.531293 -13.349011 -12.263055 -6.784648 3.457927 -9.814826 -2.0703812 -7.6140604 10.779803 -0.9702562 3.760353 -10.875585 13.636876 -7.2379436 -8.511993 -5.783309 2.5475008 0.9819064 3.250976 20.85867 -7.49076 -8.706308 12.620671 -6.3498855 -7.0063496 -1.8072959 -6.1962605 -2.1971831 16.297802 5.7262163 2.8286366 -1.4816568 11.782553 9.2947 14.668158 2.2990568 10.89381 -2.2071116 5.7473145 -11.769757 6.7808733 1.1895887 8.35414 8.944798	N-octadecanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is the N-octadecananoyl (stearoyl) derivative of sphingosine. It derives from a sphingosine and an octadecanoic acid. It is a conjugate acid of a N-octadecanoylsphingosine 1-phosphate(2-).
96215	-2.0836725 1.5749763 -0.67782336 -1.1316078 1.2939487 -3.1678665 -2.2293968 2.115089 -0.59012914 0.18480234 -0.11551734 -2.4726357 1.8583963 2.222209 1.2804854 -0.61722296 -0.08583605 1.2206717 -4.0947976 2.0357082 -2.6435838 -0.85396445 -0.8169465 -2.813226 -0.5282536 0.815628 -0.7582273 2.0611553 -2.0710025 -2.335181 -0.6512498 -0.76803356 2.102492 1.2788107 0.0563343 1.6852882 1.2432872 2.0702271 0.88978463 1.8450651 -1.7951735 -0.30142936 -0.056593582 -0.35243002 -2.8264465 -0.3579278 1.8730922 -0.21514317 -0.34882185 1.0035753 1.4203117 0.33880866 2.5182507 2.0694203 0.23318991 -0.9079251 -0.0064665563 -1.7429813 -1.8122458 -1.1377752 -1.0382578 -1.9640741 1.2682239 1.7251632 -1.8783976 0.37539417 -0.6307985 0.2575842 0.46421534 -0.041599542 -0.0041586757 2.2680383 -1.4143376 -1.3423034 -1.0214753 0.5876664 -2.6220715 -0.17947721 1.3985626 2.9680297 1.2997271 -0.44914892 1.132858 1.9115438 -0.27371415 0.02659911 2.0979998 0.90654516 1.2500738 -0.5994715 -2.2731566 -0.023635525 -0.21800594 0.1626651 -0.25956577 0.56087387 -0.6368097 0.61708593 -2.42062 -1.5173223 -0.92982763 -0.5050156 -2.180828 -2.2081017 0.6740063 -1.2380632 0.8693924 -1.2862992 -0.21061909 1.7664629 -0.09354457 -2.266393 -1.5689306 -1.1879052 1.4559325 -1.3760763 3.1710649 1.6691337 2.0800855 2.3283215 1.3511776 -0.37884495 -3.35862 -0.37414563 2.1376665 -2.26559 3.1827557 2.3137887 1.8391867 1.0118691 3.0686545 0.26622894 -2.890894 0.9449449 3.8661327 1.5319892 0.20211576 -2.2444544 5.025332 3.2938828 -0.4885497 0.03384483 0.8776722 3.0248508 3.6892197 -4.7270384 -0.302325 1.0811211 -3.9872258 1.3436712 2.2041547 0.51566434 -5.686195 -0.9087526 -0.32953358 -0.33280104 3.4727426 0.8260808 2.6695204 -2.4894202 -1.5681955 1.6837622 -2.220495 -2.003104 0.9082607 -4.5433946 3.7743769 0.8379992 -0.6209505 0.05560156 -1.4385399 -0.490329 3.417278 -0.7574598 1.0959282 -1.1936642 2.0295036 1.2111497 -0.44437233 -1.3420614 2.8718634 -1.5118736 -1.3628203 -0.7268956 4.726513 -1.0772661 -2.9784558 1.3033197 -0.4563093 0.6533328 7.1887536 1.9752822 0.1747159 -1.3181183 -2.1122043 0.100291654 0.79249984 -0.4970781 0.072716266 -2.4109018 0.26275483 -3.260796 1.6994398 0.99748665 -1.7611394 1.7240376 1.4123449 0.63857377 3.2117975 3.389831 1.2568058 2.8337998 1.6901782 0.8514533 3.4811776 0.4972671 -2.1328118 0.8232548 0.6299468 -0.7064188 0.50243425 -2.3199575 -2.9743314 0.43909898 -3.5996006 -0.2925931 0.668224 -0.90798324 -0.26473662 -1.5720731 -1.3769628 1.9980826 -0.4041773 -1.396328 0.8086197 1.0417644 1.2175466 0.623063 0.3386091 0.69253594 1.1743568 -1.5337952 -2.5670557 0.15188362 1.5715411 -2.228362 1.6632162 0.77052176 -1.5068154 0.15300032 2.846401 1.3822826 -0.7062005 0.3673432 -2.264747 1.0101306 2.7935886 -3.7768672 -0.30812806 -1.7187395 -0.5503281 -1.8224319 -1.3059673 0.806494 -2.2857227 -0.23784342 0.32533503 -0.37094557 1.1790761 0.20571399 -0.7566701 1.1650752 1.6455169 3.991095 3.437462 -2.3143063 1.0277258 0.26489806 -2.3860946 -1.5800753 -1.042551 -1.4693537 -1.1194143 1.2081534 2.3122818 -2.8816152 0.8960723 -0.3984866 1.5005465 -1.9937346 4.1493196 -0.05282171 1.3926883 -1.6611542 -0.5983908 -1.2200745 0.24272574 -0.046197124 2.3169997 1.289497	Imidazol-4-ylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-4-yl group. It has a role as a mouse metabolite. It is a monocarboxylic acid and a member of imidazoles. It derives from an acetic acid. It is a conjugate acid of an imidazol-4-ylacetate. It is a tautomer of an imidazol-5-ylacetic acid and a 2H-imidazol-4-ylacetic acid.
86289226	-5.640121 21.62706 8.470734 -5.7531834 -4.927679 -41.98619 1.6253974 -0.78416246 21.072268 7.9927926 0.98562133 -10.039517 -21.73089 12.6664295 8.221874 -2.7151997 11.807844 -14.761169 -52.233032 25.53839 -14.495504 -33.097164 -24.161743 -11.609167 -17.6395 7.2382345 6.9937778 14.954275 2.7956722 -13.292975 7.505044 -9.741019 3.240377 19.383982 36.091545 2.3611953 -10.632398 23.2491 0.348809 0.9582647 -24.370157 9.086541 -1.4841924 -0.5403816 -7.9349294 -0.96645737 -3.4155884 17.020157 -6.9747066 43.546547 15.728561 -6.130029 18.935352 3.215156 26.666946 4.08653 -4.9432745 24.74 -7.6525803 -5.6526995 9.982173 -17.941658 4.7988086 19.17403 -13.314853 -3.2768495 14.230763 8.78871 -1.1818005 -13.355733 -0.32439244 11.72926 -20.35242 7.143639 0.21471578 -11.290301 -31.035662 25.35802 0.26472637 8.339051 -21.597399 -15.494615 -8.254134 7.815976 14.466663 -9.032834 19.428516 7.1290684 21.682299 -6.0674596 -0.5712533 -4.7843986 -3.3221712 6.131774 -3.0128026 -3.1778877 14.533772 5.3980055 -2.8048108 -7.2118526 21.663198 -3.542985 -28.75503 -5.0157323 19.964409 7.5128374 -6.2152896 7.900644 1.9264445 10.1283455 -14.721221 9.087315 7.516486 -4.554433 33.19293 -19.500395 -13.224002 11.970354 21.770016 15.940169 15.35709 9.788414 -27.427055 -7.280692 13.406751 -37.8482 30.794533 21.82932 -26.602896 15.411393 0.02277777 9.942721 -29.044348 32.30178 46.953068 6.4701786 8.700994 -5.9487853 36.99104 26.32455 -17.28616 -1.9881289 7.6544476 11.732239 44.10018 -21.891922 -15.711145 33.13265 -23.429476 3.8984492 14.607365 10.864395 -22.26859 8.507227 2.0503232 13.147189 40.89261 23.633785 38.109207 -10.503321 -36.061703 -0.4936774 -17.656635 -1.7107089 10.215939 -5.344215 58.459312 11.797975 -21.792599 1.0811843 14.358875 21.763397 17.543163 -7.6830792 -8.826528 3.87649 31.703287 30.315369 -9.766093 -4.9871173 -22.239405 -0.16999725 -24.225769 4.4493723 4.9583855 -5.3559465 6.9672503 -12.662761 10.913438 1.0377424 15.227132 14.435866 5.648372 12.280124 3.273603 16.114155 10.22595 3.9222698 5.6294665 3.7888958 3.1690738 0.37736475 13.6886635 28.88155 13.57978 -2.7582958 -2.771777 -1.8276412 0.07241168 16.649395 9.131849 -4.5241594 -16.098017 -7.8059425 -7.496973 15.960143 -5.626431 0.12746766 12.472014 -10.603903 -3.0044868 -1.5839219 -1.0790229 23.65643 -14.750954 -19.752394 -19.018003 11.631907 5.463803 12.232281 1.4758832 6.513552 4.9749537 2.014905 -0.06087199 -0.5153629 21.669529 1.5178214 -30.383356 -17.3671 -5.819277 -3.3605664 -2.602796 -4.3146753 21.854511 2.5420144 -0.5315977 -13.090776 -7.159924 -3.7415972 12.187964 7.328172 -12.942337 14.190741 13.661715 13.714836 2.8657403 -29.595694 -11.571443 9.799625 -15.303197 -14.197759 7.501104 -0.9667973 5.518708 -8.861186 16.221046 8.557287 21.540104 -8.099955 3.9137082 2.4694016 -3.9396546 1.5088071 33.56316 32.449863 -4.366049 -14.380303 12.436757 12.059581 -0.29528427 -3.5123672 5.7346425 2.5512278 22.568632 -18.358429 -16.991873 -5.103365 26.550299 6.605578 11.712674 -17.064697 40.524006 -7.802786 4.950834 -35.31192 -6.5389075 -11.188766 20.226698 10.4422865	Beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo is a branched amino pentasaccharide consisting of a trisaccharide chain of beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 and and galE mutant of the core oligosaccharide of Neisseria meningitidis.
136181839	1.2012956 36.9379 -3.3905766 12.72129 8.64054 -42.220097 -2.8273804 21.705778 25.995901 11.301339 15.99714 -32.38091 -7.8572874 36.751038 3.9437096 -13.310141 1.88824 0.5303089 -61.107098 25.148956 -32.011734 -25.43013 -36.714775 -12.282271 -28.641087 7.6720176 -9.611568 11.660827 -1.0742533 -23.349289 1.1778936 -3.5806594 14.8074465 28.802261 41.29115 7.937379 -0.63944167 16.780329 3.2505846 -13.721589 -6.378628 8.296524 -20.44425 -16.44227 -21.894514 1.4815246 7.4990683 11.128295 1.0113769 9.274252 32.19873 -15.574639 16.234003 22.843937 26.267973 -16.486616 -1.7888117 -12.404952 -24.204905 -12.042321 8.117101 -1.1416519 10.895122 14.261 -14.086716 0.8638485 9.632037 23.46564 2.329665 -5.7554607 6.3265157 9.774706 -41.24061 -5.816166 -0.40955675 -4.0536914 -34.248524 28.36474 20.225588 16.917213 -3.2124336 -29.325562 2.6716557 19.50177 -5.5537486 2.5949368 33.79508 17.057938 17.000957 -19.527822 -8.021958 -5.0192013 9.91526 0.30206284 -23.406185 10.756541 26.741829 -8.357924 7.7460527 -2.7148447 10.990508 2.320393 -36.96568 1.624879 21.214977 -7.4837227 23.8315 0.7663156 5.467399 31.066376 -22.749804 -7.7993574 -15.498052 -11.710792 42.870262 -1.6102309 3.14564 -10.626414 32.51293 22.915503 36.44702 -9.618405 -60.528175 -9.801696 30.587526 -35.279057 58.29096 15.2661295 -1.6844006 42.36271 18.765274 -2.4848464 -39.904964 29.836563 65.00248 4.114666 29.24749 -0.5003577 39.454487 38.911354 2.8212473 -17.504839 10.425362 28.732399 50.010952 -5.3732624 -10.519442 49.50442 -35.472786 2.4112883 27.578516 9.337072 -73.18108 -4.7707405 -7.7811747 2.0415132 53.48983 25.227154 28.151293 -26.854155 -11.879304 0.5422577 -53.607143 -8.848007 20.961943 -27.49541 57.14508 24.135756 -22.668564 -10.142377 8.327258 5.08449 28.031462 -25.761406 6.434145 -9.105148 34.527657 13.164778 24.543343 18.515116 -14.025095 0.2834029 -4.4761496 -19.08464 26.432217 -25.712938 -3.1084964 -1.6456108 16.58911 -20.988935 36.07776 20.550552 -0.17505142 -1.6883547 -21.292461 17.238981 6.977111 -13.726326 -11.265653 -3.3314476 -4.2341456 -27.332624 24.256605 35.40514 17.644478 14.006325 5.528784 -25.022108 18.708391 18.026485 9.156955 20.456457 4.6768064 20.396093 10.556229 22.457909 11.0076065 16.394402 6.7273393 -9.308221 -5.255493 -54.85665 -12.767645 4.339573 -33.538727 -32.825493 -8.121434 -26.453281 11.170355 -14.817204 -7.600082 22.189663 1.4288526 -2.6545331 -0.6443395 -0.9093455 34.622498 -7.8383074 2.2927673 -8.882218 13.643431 -26.013147 -13.381393 -9.986169 13.549003 -9.967297 12.613811 -13.096376 2.861597 -2.0789247 26.436193 14.297811 6.4631405 17.358414 6.2552977 28.212776 2.1132798 -45.10002 -13.023756 -6.6737967 -9.094812 -14.62666 -15.853381 6.0702314 -4.39697 -6.441388 9.619893 7.225732 12.822756 2.5346856 4.2430835 18.93447 17.131771 -8.871885 33.75579 11.63276 20.641272 -16.181477 5.996414 0.302964 7.1600943 -24.678335 -15.859034 3.337221 25.789371 -27.34147 -10.483734 -10.655374 15.064285 -11.7819805 7.8564386 -12.41195 36.478626 -17.713602 7.5867076 -22.375399 -10.0734005 4.0974402 1.8776886 11.980874	Tungsten-bis(molybdopterin guanine dinucleotide)(4-) is an organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of tungsten-bis(molybdopterin guanine dinucleotide); major species at pH 7.3. It is an organophosphate oxoanion and a W-molybdopterin cofactor. It is a conjugate base of a tungsten-bis(molybdopterin guanine dinucleotide).
15894852	0.03547746 1.3363967 0.32363874 -2.5174952 2.5316398 -4.2187667 -1.3546224 2.9431157 -2.4854817 2.3141468 4.348234 -4.70791 -0.56612444 -0.9215374 1.3396543 -3.441155 -1.3463027 0.6251821 -5.709047 1.057234 -5.3372364 -2.6903212 0.07067707 -5.9669747 -0.54774356 2.5789785 0.8549679 3.2187288 -4.188895 -2.7187707 -0.59010875 -1.7440276 -0.7953503 4.8681 2.458548 3.9640434 -2.3956528 6.5685525 -0.95602095 2.380252 -1.3247575 -3.8016627 0.7318114 0.77252436 -5.3333516 0.027906507 0.9394165 0.37448627 -0.784227 5.1525607 2.4179373 3.2995684 3.7484097 3.3608153 1.1649877 -0.9692929 -0.2163338 0.67782384 -0.41598445 -2.4800541 1.1033405 -3.8204587 1.7131472 3.850543 0.36635384 0.31765902 0.36212564 -0.06358296 1.249028 -0.295278 0.73282254 -2.1150358 -2.0234756 2.0718324 -1.1687268 -1.3677108 -1.798126 3.8296816 2.4749312 2.1089585 -2.0133212 -2.0091965 -0.98155826 4.335638 1.0286499 -0.84512943 -0.84682643 1.5871501 6.0437384 -2.1027079 1.2995193 1.9827838 0.27503765 0.79820085 0.8094557 -0.08748385 3.265158 -1.4146544 1.7703505 4.1279235 -0.45595607 2.6755683 -3.750267 1.320088 -2.1237986 2.03964 -0.7671604 0.32104218 1.7831147 4.2258763 -6.541918 2.2850351 -2.0582275 -1.9164773 1.0169882 -0.48107123 0.03761734 2.7546716 1.2160819 6.848233 6.084498 1.5567863 -3.8476212 -2.8362365 2.9070315 -5.021223 4.733684 2.6519186 0.29129693 4.0139675 5.232535 -2.8828497 -1.7402067 3.8029988 2.9256184 -1.6268922 3.3198779 -0.39373517 5.8497405 1.2958311 -3.7885532 -0.4287881 0.40734544 1.7864304 6.4267917 -5.319268 -3.8674617 5.5280414 -3.3608947 0.22296913 2.837935 -1.8108206 -0.462106 0.6402297 -2.7220902 1.005684 3.6733487 2.8016105 6.198609 -0.72483313 -3.9091017 0.18231729 -4.5356255 -1.5787301 4.2209806 -0.5668281 3.4075363 3.4175985 -3.8282964 1.4839336 2.982376 4.2054944 0.6428289 0.5447723 -1.1452831 0.6956353 7.1468873 4.518902 -5.614907 -5.888151 0.2537138 2.7709515 -2.4588006 1.480452 3.600649 3.3386414 0.11599412 0.14877844 2.8696492 3.3485181 2.0991697 6.0494595 0.4933328 1.3424456 -0.42884085 -0.6345005 2.4222724 2.7929342 1.5240911 -0.069889516 -3.2470043 -3.837456 3.5251708 4.0555634 0.18770103 -1.4285105 0.19477066 1.0460223 0.65381163 2.5373764 -3.3537583 -0.02792488 1.7439553 -3.0671406 1.3806803 0.46944463 -2.6156259 -1.753995 1.0371758 -1.941571 -2.6055422 2.0888793 -3.8206222 2.8127203 -6.098765 -1.0984682 -1.911375 1.7115097 -1.2970532 3.125054 -0.9830444 2.3851223 -2.5279188 -0.85848886 0.32268333 0.86061597 5.132202 0.64861125 -2.8833027 -0.011901662 -0.0020951745 -1.2123952 1.0231209 -0.4858447 0.5576687 1.9470178 3.9752805 -2.5955892 -2.5232513 2.0761294 2.554078 0.8223424 0.50475657 1.1888791 -1.3771902 -1.7187175 2.905236 -3.340003 -2.447009 -2.088282 1.4429638 -2.859989 0.26913008 -0.69677866 2.123761 -1.6449525 1.0106589 -1.062852 3.6330166 0.4619442 -1.0492997 -2.4950664 0.9163203 3.145584 2.3298368 3.0456672 -1.3945122 -2.1916618 4.8966837 -2.0602865 -3.4832995 -1.0613571 -1.2614162 1.0186532 7.0582533 -0.46623817 2.577667 -0.55709267 4.9002705 2.4842606 6.351247 -1.0260751 4.2169685 -0.6437928 0.5944316 -4.2428193 1.3583498 0.07618773 3.5546186 2.4955778	Octylsulfamic acid is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by an octyl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of an octylsulfamate.
137333840	2.9112191 5.981238 -3.6540432 -3.1032166 -0.034285873 -7.1709385 -4.8327107 2.1367157 -2.9905338 3.7893338 5.445604 -5.155484 0.55194175 6.3927026 3.0268478 -4.9213743 -0.9856723 1.9289494 -6.506168 5.5168405 -5.4237456 -3.3770595 -1.0294031 -5.416315 -3.0527017 0.15784144 -0.9677579 2.2768965 -4.2735376 -2.3154545 -2.054883 1.3397092 1.941148 7.3779325 2.804567 2.5868776 -2.065191 1.4412769 -0.17840654 -0.68285316 -1.1436368 2.4428246 2.266028 1.8123708 -1.4418063 0.59226805 7.9073906 -5.07153 -2.9414427 0.6477708 4.8320327 0.6159965 4.774217 4.606179 -1.2341359 3.0515213 -2.3390415 -2.0733929 -4.5528893 -1.3531159 0.85079896 -1.2126054 -1.9953432 2.0366015 -5.1959796 0.45441738 0.17586932 2.4635699 -1.3654563 0.02206342 1.7451688 3.3636973 -4.6229773 -4.621854 -4.1163254 -4.9144206 -9.60245 6.2687206 7.93884 6.391946 1.7302201 -6.6266494 0.44929403 2.3165967 -0.22375983 1.2353712 -1.4886616 3.4709477 7.1817064 -2.6334028 -4.2420564 -5.1880627 -4.902784 3.080635 -2.2919514 3.1326346 4.540841 -3.1872447 -3.2639022 1.8976585 0.126178 -8.855143 -6.3219914 -1.6308444 4.687596 -0.43517703 -2.2046006 -5.900706 0.13721122 4.0801406 -6.1644073 -1.3437566 -4.3810544 -4.1521287 7.0418158 -2.2804084 4.023761 0.4632211 0.07315276 7.790669 6.499106 -5.09947 -6.309709 -4.0400014 8.663546 -7.1956363 10.979525 3.0460033 -0.17239237 2.7904098 2.7947228 -1.2391001 -7.0089436 2.5100613 8.724428 1.4932268 3.8012185 -4.4702616 2.3177552 4.836218 -4.5073357 -0.14234813 -0.6769183 3.513972 9.930745 -2.1926038 -3.1750326 5.986887 -4.5097 1.4389492 6.05005 -2.2984579 -4.368729 -2.2899768 -1.6146669 -1.9839256 4.693502 0.23054627 1.2617912 -7.693464 -0.8945042 0.12034484 -7.8228765 1.4739202 3.3540134 -6.283077 9.636344 3.5663886 -0.97849417 -1.8271871 0.6674076 -0.42272922 7.1422453 -0.8041455 2.4911335 -1.8635854 5.1823063 4.0354815 -1.4171972 1.4426137 3.7979095 2.5101447 -5.2410464 -3.203652 3.2364569 -1.2920395 -3.6289096 3.2533023 -0.27390885 -1.0915374 11.958334 2.1753612 2.2289584 0.006717216 -5.116439 -3.7853584 3.451242 -0.2165792 -2.2948802 -3.1567845 1.2472136 -9.001512 3.9970477 4.8686438 0.15958196 2.968996 -0.26261732 -0.8915594 4.938899 4.8385634 -1.564741 5.6747837 2.99813 5.492315 7.416995 4.689607 -1.5541021 -0.4537722 -3.873336 -1.5137558 3.1572452 -9.498599 -5.2370872 -2.8973162 -6.478214 -3.8852825 6.40227 -3.0564618 1.0497124 -2.8142583 0.7293476 8.529315 2.4209394 -3.0415297 0.1495097 1.6722143 -0.30222505 0.7863043 1.0163139 -0.6649807 4.28423 -7.9058094 -3.5513396 -0.44897756 -1.8558842 -1.0393293 6.0854964 0.9977599 -2.2502954 1.5443132 2.4229953 5.762483 2.2017322 0.5479704 -4.8429394 1.9596235 4.9676657 -5.0263376 2.703046 -8.018678 -0.9133087 -4.118934 -4.880576 4.5147605 -5.3266993 -2.1004503 -2.1038826 3.9800336 3.2080379 6.5064454 0.12972152 1.4877032 3.2127297 10.022154 9.690022 -4.764729 5.3725667 1.3205029 -1.2351031 -2.9270914 -4.3068733 -6.3994555 -3.5336077 5.735848 4.615329 -4.9606624 4.958279 -0.18737502 4.6075997 -0.95156914 7.0286665 -2.7048428 6.1267242 -1.3745475 0.6791959 -6.5680423 -0.7915242 2.068651 4.1208563 0.900273	Firefly D-sulfoluciferin(2-) is the conjugate base of firefly sulfoluciferin; major species at pH 7.3. It is an aryl sulfate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a firefly sulfoluciferin. It is an enantiomer of a firefly L-sulfoluciferin(2-).
11902902	3.6524172 3.8536348 0.2528422 -6.074098 -2.2514317 -6.893799 -2.913347 2.2784934 -3.0599945 2.1148791 4.788314 -4.9360385 -0.5845519 -2.505482 -2.2041514 -2.6552966 1.1160078 0.79516816 -1.9542645 3.5356145 -6.338262 -2.4112048 -6.4290066 -5.6401095 -2.647872 2.358264 4.284281 5.413597 -1.8985617 -3.999664 0.43449232 -2.546557 -0.6856502 5.031884 4.2266955 0.78231746 1.6516792 2.4719522 0.8450875 5.1426444 -4.114646 -2.4026866 1.9015609 1.526729 -4.2074246 1.0594625 1.2638735 -1.0541193 -1.3749669 2.1741533 5.221229 0.6424542 0.7190753 1.8594408 2.1246974 0.30538735 3.3293607 0.52058524 -2.7673519 -0.80202436 1.5921369 -2.323002 1.97275 3.3541448 -3.1599646 1.6421926 1.6892178 1.1991 1.5066252 0.35626042 0.59361184 3.921248 -4.5763054 -1.4803615 -2.280063 -1.6008655 -3.7206476 1.1311153 1.1709297 5.0964036 -5.1549125 -4.950903 -2.3968503 5.6808105 3.4971223 -5.677408 0.11343418 2.074704 4.5099382 -0.5118566 -0.38913244 0.6783099 -2.3677819 4.0838532 -3.0312588 3.4084892 -0.9803277 -1.0649692 -2.6054947 -0.32205224 1.6062745 -2.1426961 -4.810776 -2.05768 0.06694895 -1.4572058 -3.8389761 -3.4925609 -2.3229873 4.9737983 -2.7843273 -2.4845743 -1.624326 3.037454 4.412679 -3.538109 0.8972107 1.9790654 3.0021055 3.7685819 2.385059 -0.71187484 -2.5895 -0.22046345 1.9339317 -5.4302783 7.5738273 4.870192 0.7198181 2.119529 5.335978 0.95001763 -6.366067 4.722463 3.9754667 -0.12351658 1.7044684 0.29746974 7.492974 1.2492821 -0.3121301 -2.463422 2.6621933 5.0644474 4.052782 -4.99944 -1.3441765 5.6401258 -2.3759747 0.81008685 0.043846257 1.1101286 -2.4980993 -0.9461028 0.40505353 -1.367639 3.9557097 2.6532638 3.3620646 -1.0991126 -7.192046 0.17411742 -4.516788 -4.494483 -1.6377897 -7.3290253 7.199437 2.746547 -4.4674006 0.2714482 -3.9087172 1.3591561 2.4722633 0.27566862 0.42030182 -1.9950656 2.8504379 6.6330414 -4.9058037 -5.496941 5.246956 1.2153906 -2.7136312 2.7675474 2.98275 -0.19796336 -1.6188728 1.1792578 0.6896578 5.2694073 5.9990706 4.528658 1.9425505 -3.0061064 -5.0081635 0.68785423 1.712803 1.3076998 1.7331537 0.53269774 -1.1315573 -1.0732757 1.4459336 4.182229 -0.6354026 0.8134103 4.2041388 3.2921162 1.061717 5.656655 1.6705878 -2.0193508 -1.2375331 -0.32879096 2.8029954 1.4478408 -3.7031648 -4.035992 -0.08546258 1.8764265 3.5877104 1.3203067 -2.6383817 -0.6128385 -3.6345263 -1.0100186 -1.6173425 0.6177735 -5.4432273 3.8062165 -1.991115 -0.21970862 -4.3813972 -1.291945 4.8026023 2.3652122 2.5763035 0.16632585 0.69901645 0.71497226 2.7598114 -0.4395163 -3.323718 -0.3052588 -1.1710908 -3.5499206 -0.9671531 2.191719 -4.976796 1.2558979 7.753646 2.8224394 1.4238613 1.5723964 -1.8140703 2.1790545 3.8746407 -4.077328 2.2045922 -2.0204997 0.12606117 -2.5887616 -0.7094133 -0.32694507 -0.52371275 0.7062712 0.7223749 1.664548 6.1270137 -0.70162034 -2.3087137 0.53585565 2.7739875 4.1196055 5.8976984 -3.9513235 -0.62304294 -1.6954075 -5.498873 -2.6388752 -4.706857 -0.0017102659 -2.4193356 -0.5587657 3.7488847 -1.9141537 -1.0750047 -0.90095204 2.6845667 -2.2700672 7.2906637 -0.7440608 5.013634 -2.4239576 -2.4280589 -6.6207495 -0.673901 -1.0946671 3.6792688 2.679205	L-alanyl-L-prolylglycine zwitterion is a tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Ala-Pro-Gly. Major microspecies at pH 7.3. It is a tautomer of an Ala-Pro-Gly.
54767916	5.459281 13.910456 -4.499852 -17.341934 -6.364429 -21.000427 -13.504996 2.9521427 -13.07379 5.059936 17.71035 -17.858019 3.003964 9.659291 0.49752104 -4.734096 13.311268 1.7944746 -15.583631 14.219065 -17.263079 -2.63851 -9.035648 -18.793543 -9.171498 -3.4874363 7.435984 25.134737 -9.026767 -10.701116 4.7410154 -1.6042426 2.0945487 18.51684 8.841638 9.175684 6.4538493 2.9765646 0.009356648 8.81479 -7.3933754 6.3310843 7.192327 -4.122384 -9.779877 -8.741926 15.882722 -7.61808 -2.6695032 10.489344 18.328218 3.522121 3.5977201 4.979193 1.771711 3.318997 3.5157602 -2.5486674 -10.903874 -4.529195 4.2179494 -7.3991623 3.6160223 13.446989 -9.728251 5.578088 5.7731524 7.1464944 2.2574852 3.970912 -3.7553394 15.119969 -13.2036705 0.13212161 -3.7548575 -4.1734514 -17.583067 12.51812 13.137566 21.113503 -10.453352 -10.883311 -3.797016 17.246735 7.3987775 -15.382071 2.0662036 -2.4130402 26.924332 -8.083391 -4.0264416 -11.083506 -5.339246 15.086037 -2.0870304 14.38032 0.2701322 1.1978375 -12.90602 2.4080925 -1.725884 -11.42886 -14.704274 -5.290256 9.548494 -1.9965832 -12.752822 -14.752887 -4.444872 20.99669 -13.467091 -14.616976 -11.381761 0.9396304 13.939215 -12.255933 7.0832367 10.341649 6.707321 14.5640955 1.0611954 -3.023402 -7.3989234 -1.1205107 19.34485 -22.720823 26.715818 18.521046 2.1112118 11.456194 18.599167 2.8374574 -26.130743 16.782017 14.856485 1.8841798 -3.303137 0.26781848 15.399184 10.460382 -6.322365 -8.446938 4.257792 10.71349 21.088352 -20.218142 -10.226004 15.503646 -15.763703 3.1308708 9.1665745 -7.4389415 -18.291134 7.4250183 -1.8609612 -6.3172483 5.2344575 4.73658 10.820255 -15.898954 -15.157604 -3.7063878 -18.93408 -12.781184 -1.3924459 -15.420974 32.508 15.098705 -13.915139 -9.047103 -7.8531485 4.885859 11.9933815 2.2434628 3.414921 -11.781521 11.377554 19.287352 -22.62398 -7.7668343 20.30823 0.7911695 -9.568438 7.0047803 11.504026 -0.10492487 -10.57748 6.281747 -1.9327196 10.99976 20.747444 -0.19941905 8.0316515 -15.140333 -7.3988986 -3.2486212 9.11236 -0.09863344 3.9614046 2.645321 5.596836 -14.759123 4.6701217 10.6518345 0.82443845 8.065417 9.625345 4.495651 10.741195 14.674306 5.4460983 3.4816422 -1.3131778 3.8786428 10.496338 12.868685 -9.775992 -0.050483465 -1.3872691 2.0499144 15.512018 -15.220941 -15.77592 -8.426258 -16.155518 -0.51611763 5.1451354 -1.5864975 -8.100896 6.5888977 1.5428336 12.807725 -6.2556567 -6.0822816 4.033153 8.226468 -0.92541575 3.7080495 1.5099986 -3.01695 3.0984483 -5.884672 -7.8692737 -1.7935199 -7.94529 -6.849591 4.9345264 1.5774016 -16.222446 4.785038 15.792086 16.844608 11.73838 0.26505014 -12.326208 6.883977 10.696294 -8.706439 4.0332723 -8.306697 -7.0855236 -4.2707305 -12.192656 6.011919 -11.89014 -1.4926119 -2.9585385 6.636515 12.34909 4.1756873 0.49648952 -7.21221 1.8903115 15.981085 25.342627 -17.878094 -0.47420335 5.3194637 -7.356796 -4.1042504 -26.95662 -9.248732 -14.106406 13.873081 10.502544 -7.4605904 1.1717519 -5.13287 13.509789 -5.2583756 15.507716 -1.828732 25.209227 -12.173592 -4.1296515 -21.948618 -0.97987896 -0.6904181 3.1583161 12.07015	Ombitasvir is a dipeptide derivative which is used which is in combination with dasabuvir sodium hydrate, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C virus nonstructural protein 5A inhibitor. It is a member of pyrrolidines, a carbamate ester, an aromatic amide and a dipeptide. It derives from a Val-Pro.
101740002	0.28345802 5.5075755 2.683429 -5.5100045 2.1233518 -11.883635 -0.4372732 4.263076 1.7750113 3.5941062 1.7590041 -8.670489 -4.0030227 0.5864306 0.54856473 -4.21284 1.1220919 0.871122 -16.785042 4.364121 -5.9038405 -9.089773 -4.639961 -12.86337 -5.8688493 7.5094028 1.2181066 8.284457 -3.872241 -6.028635 1.0130773 -3.7957826 2.0089648 8.467391 11.9134 4.8877234 -6.2028575 15.922077 -0.9491292 6.001822 -7.5529876 -5.4854884 -0.8609016 -0.40260068 -9.277526 -0.11205014 -2.4572284 5.2854686 -0.9967062 14.183005 7.8063707 1.60065 8.143167 4.210136 9.50541 -5.0470963 -0.67349607 2.481189 0.3321715 -3.183147 -0.16825902 -11.578592 1.0076325 11.176957 2.1315026 -0.16267508 0.39887506 0.6620831 1.4806019 -4.982958 0.7600677 1.2199236 -6.024124 6.773331 -1.3082632 -2.9012694 -6.935549 9.159034 -0.5682875 1.7901177 -8.603757 -5.737787 -1.6312239 5.635324 3.7491198 -0.9904596 5.9066043 4.0565376 11.847995 -6.1565256 1.2924694 4.9987245 4.4740057 0.195234 0.5491327 -3.904819 4.335984 0.5187717 3.3095665 4.8297105 7.8677216 3.5227635 -9.476864 -1.2330394 -2.9438164 6.354323 1.1069554 2.4931211 4.097174 8.628084 -6.2694125 7.866432 -3.6283123 -2.3075256 7.3808494 -5.3009753 -2.1936314 4.758822 7.943162 11.040811 12.467912 4.6877356 -11.750961 -2.1289623 4.1896324 -18.84651 11.146254 10.564564 -4.7291203 7.4154058 8.313103 -4.4203587 -6.900627 8.6153965 14.078424 0.49701893 6.555053 1.3066487 17.139202 4.464951 -9.353931 2.0008748 2.3978252 5.6518264 18.113047 -14.6999035 -8.622089 15.337803 -11.750637 2.7268922 7.722464 0.9914305 -8.469063 3.5709064 -5.103833 6.814513 12.901343 12.310111 19.381695 -2.0687168 -15.295033 2.107039 -7.622357 -6.0851283 8.412652 -0.2699097 17.112871 10.298561 -6.8363423 6.0322137 6.7180104 10.417159 2.8757255 -1.4911239 -2.9272034 -0.29337335 16.011332 8.575849 -11.195878 -10.532028 -3.2732048 1.0787114 -8.466288 1.0526828 6.5959816 2.4888816 -0.23665586 -3.2700377 4.9944425 6.6323175 6.170905 11.807684 -1.6739354 2.168705 -1.3335905 4.7733006 1.3743087 6.548155 5.6009145 1.4811503 -6.4274025 -0.93357074 5.166004 8.91881 2.9904077 -7.9538193 -0.84100705 0.74624103 -0.35008374 4.16697 -2.1090915 -1.4150109 0.36939996 -9.966335 -0.86860514 2.033067 -7.7376103 -0.7612695 9.367777 -5.717424 -3.6385286 3.802302 -4.635706 7.831664 -15.463108 -2.7942007 -7.721354 1.8271043 -3.0232792 7.493746 -0.21353078 2.270299 -3.768106 -2.2145007 -1.546808 0.9420452 13.978195 1.0752084 -9.193668 -1.1382451 -2.1206572 -4.3154254 1.2296995 -2.5110688 6.572044 3.0442028 2.6743107 -5.202193 -4.0479107 4.439316 6.3061976 0.25279963 -3.9124024 4.2095947 4.030108 1.6377907 4.9332066 -12.946923 -8.700768 -2.5605843 -2.5351493 -7.741803 1.2747644 -3.3662314 4.88727 -2.6586387 4.094487 -4.3771143 8.569252 -3.696482 -5.2080617 -1.4835689 2.3665736 2.7164366 6.900103 15.531826 -4.323876 -7.066681 7.2848315 -1.1489365 -3.7192948 -2.7341812 -1.0983196 -3.8260036 10.51366 -1.3616023 -1.425717 -1.7904544 10.404416 5.904044 7.9814367 -0.91203785 11.741402 -0.05587785 4.9134583 -11.279908 4.2322845 -2.4752827 8.144157 6.33853	16-(beta-D-glucopyranosyloxy)hexadecanoic acid is a beta-D-glucoside resulting from the formal condensation of the omega-hydroxy group of 16-hydroxyhexadecanoic acid (16-hydroxypalmitic acid) with beta-D-glucose. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 16-(beta-D-glucopyranosyloxy)hexadecanoate.
38101	-1.1874126 1.3804097 -1.5962098 -1.7455463 -1.5722864 -3.3582807 -0.6077807 1.91369 -1.7096922 2.4291296 3.909273 -4.2780247 2.0671089 3.2674232 3.0347059 -0.92158985 4.48647 -0.4138298 -7.177381 3.1032555 -3.6641858 -3.4164882 0.63856816 -5.6859984 -0.48412558 -0.5104564 0.74746037 5.3236012 -2.4832106 -2.6674821 -1.1400268 -0.58568674 3.7897413 4.849329 0.80091184 3.0798635 1.5112885 1.5120509 1.6243416 1.7905388 -2.6532617 0.57343155 0.28483033 -3.8588648 -1.3697219 -0.6080428 5.9449944 -2.5284102 -0.7747771 4.2588286 3.8727884 1.2597512 2.3966534 2.520325 0.8157014 3.4238083 -2.5179853 -1.6914549 -1.3921494 -1.8872571 0.1856261 -2.9548678 0.93035275 2.6919541 -1.6560472 0.2599074 1.9006901 1.8695043 -1.1182337 3.3558676 1.620938 1.3556421 -3.4639459 1.0793234 -1.6108333 -2.428443 -3.337497 3.7442298 4.682538 3.9691508 -0.35063517 -2.517404 -0.6683828 1.67333 1.2992432 -2.7690415 0.3667339 0.18284304 5.924148 -1.0933131 -1.1938179 -4.111905 -0.37593922 1.7914473 0.5550185 1.6939917 2.5174725 -0.26198155 -3.3550296 0.82047653 2.6080985 -2.5310595 -3.9702034 -1.3937988 2.5250366 -0.70953137 -1.2712773 0.44133458 1.6380105 1.2430627 -3.1457193 -1.7958401 -2.8376236 -1.2860478 2.6596284 -2.0424728 1.6189765 -0.7653228 0.8274184 4.0531526 0.5623477 -0.3643946 -3.9093328 -1.5145425 2.1372976 -3.2093709 3.3763325 5.0095167 -2.1154578 2.7263181 2.512274 0.124348775 -5.572825 0.3838001 5.1052437 2.5705948 -1.2620777 -1.4097418 5.601819 2.0473385 -3.0693855 -0.79486126 -0.010831444 3.3642948 7.4248815 -6.9182305 -3.169941 2.648786 -4.553803 1.8704386 5.0017304 -3.6589496 -7.3374906 2.7223403 -2.7708416 2.8105822 4.6235466 1.9457498 0.24601066 -3.146141 -2.003902 -0.35517514 -2.3572798 -1.6107011 2.9204957 -3.2786303 9.614375 4.3376813 -2.313557 -2.8656702 -0.048553985 1.323448 4.5517836 -0.09020504 2.2929914 -2.0806606 5.0452976 2.5128736 -4.031353 0.7517472 4.4331484 -3.1605918 -4.961335 -1.3994359 2.734815 0.2310413 -3.8204842 2.1000335 0.43017647 1.3620107 4.7481055 0.9265993 1.600155 -0.977889 -2.4502826 1.7493619 3.360192 -1.347134 0.75105226 -1.0023679 -1.2103169 -5.5533686 2.485236 2.4400847 -2.1988773 -0.9823232 0.15284954 -1.136988 3.248061 2.4198954 0.3467028 4.769151 0.68657446 -0.120714895 4.080752 1.2887889 -3.6883507 3.1373217 2.1218615 -0.03130062 2.4485502 -5.2061324 -3.4626255 0.7648819 -6.4751806 -1.5835855 2.2748883 -0.40356955 0.17451464 -1.8180989 3.0642533 6.759733 -0.02293713 -0.3255167 -1.5836189 1.684348 -0.65869945 1.2462584 0.13900569 -1.5819944 1.7451205 -2.4970062 -2.3739982 0.5347832 0.5311113 -2.1410522 1.5023593 -0.96650213 -3.2231092 0.65355957 2.5818386 5.024447 2.6812117 2.828096 -3.2002902 0.18713027 1.6438332 -4.6563687 1.317368 -2.2850766 -0.044072192 -2.3888812 -3.3240242 0.66868305 -2.9914832 -1.1188066 1.7768857 0.97519255 2.4987113 1.797249 0.48177612 -0.07713057 1.0392938 5.7827234 6.1271634 -3.69346 0.5186809 3.1163845 0.18341634 -0.29580635 -5.718108 -4.294406 -3.9409664 2.8881793 5.0275993 -4.4563675 1.2355744 0.14881814 3.6642342 1.1700237 4.172341 -2.1019337 5.2869163 -2.2200482 0.51620257 -4.9670453 1.7230033 1.0668361 3.1548233 1.1615787	Carbidopa is the hydrate of 3-(3,4-dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug, a dopaminergic agent and an antidyskinesia agent. It is a member of hydrazines, a hydrate, a monocarboxylic acid and a member of catechols. It contains a carbidopa (anhydrous).
135476782	-1.1232264 37.89596 -5.7796154 14.677754 8.784559 -43.54446 -1.4842758 20.600965 26.881655 10.973996 13.183468 -32.908325 -7.198339 38.701 4.266674 -9.952815 5.5229335 0.25939375 -64.025826 28.305029 -29.603483 -24.46089 -37.491714 -12.129883 -28.05008 6.250898 -9.681066 12.270267 0.10080852 -21.860912 2.3899744 -0.27796024 16.814894 29.29895 41.826412 7.3289404 -0.20298086 16.462595 4.2090397 -16.899754 -4.860293 10.66781 -22.487885 -16.294394 -24.021036 0.3520466 6.5421762 12.017817 3.3905635 12.922192 29.587492 -15.44464 14.265048 24.049965 25.72209 -15.70748 -2.2868965 -10.816266 -23.093775 -13.74179 6.5006557 -1.2435577 13.800752 18.465076 -17.00088 0.4749825 7.2615805 24.147251 2.3672934 -3.2728043 6.8479595 10.2086315 -43.392887 -3.5874996 1.1378694 -3.4113533 -34.221603 31.37236 19.948557 17.382137 -3.322838 -27.836935 3.6646636 21.451843 -6.224932 2.1846325 33.41951 14.420823 17.431374 -21.931454 -8.554933 -7.0163493 11.741697 1.2689219 -21.188803 9.518371 26.233065 -9.59228 8.233497 -3.588731 11.666565 2.371841 -38.32551 0.9102278 23.656265 -6.243642 24.365007 3.514933 5.111381 31.351639 -22.252575 -7.111224 -15.232467 -12.0957 41.424904 -5.493605 2.8498886 -8.223277 31.685326 23.389345 33.7505 -7.479596 -61.62899 -9.652116 30.107555 -32.894432 58.876736 13.688177 -4.620089 42.51243 18.637972 -0.8578654 -40.876526 31.234547 68.34161 2.4012008 28.963171 0.44761032 40.167385 40.98136 1.8137293 -16.497976 11.156979 29.13323 50.38946 -5.605284 -13.770042 49.461094 -37.691498 4.2386737 29.403416 7.640485 -74.87689 -1.522559 -10.589269 3.5857205 56.172104 25.85862 29.901655 -28.751846 -12.718483 -1.3710519 -56.31074 -7.187717 19.61869 -26.422247 61.843163 24.23367 -19.288738 -11.945441 8.039249 4.2085695 30.189718 -24.815653 6.634859 -8.408381 35.720303 12.656687 21.489359 21.524788 -14.614336 -2.4562664 -3.9825938 -17.658882 30.986725 -24.55248 -1.6980441 -3.904514 16.069855 -22.723719 37.523968 18.670033 1.6021284 -3.8032155 -18.188288 21.186796 7.19596 -14.153051 -11.050962 -3.7111554 -2.6425848 -26.574615 25.955812 34.04751 17.755386 13.32646 5.0802526 -26.099157 17.378168 17.775766 11.962332 23.169931 5.1784344 20.79132 13.067802 24.33696 10.027774 18.111216 5.9592295 -10.521803 -6.7550445 -56.481255 -12.022804 6.031967 -33.350796 -32.502956 -10.359292 -23.71912 12.545096 -15.102625 -6.135434 21.8389 0.020050675 -0.6285177 -4.0072308 -0.59991616 34.0294 -6.717231 0.2649792 -9.918477 11.888441 -25.538946 -13.606342 -7.3871746 12.706697 -11.491454 10.2179575 -16.296572 2.3869243 -2.4813867 27.19298 14.449539 5.860253 18.304554 6.325056 28.13317 1.3283345 -46.906067 -13.592853 -4.921894 -12.135968 -15.682697 -18.548044 7.278963 -5.7764335 -6.2281947 13.1304655 6.1673427 11.519829 2.9051688 4.739884 18.603857 15.395416 -11.227237 33.81658 12.320934 17.308832 -16.080734 4.901868 -0.8634062 5.842865 -23.674397 -14.15477 3.7879586 23.699593 -29.681273 -10.19212 -9.238143 16.71403 -12.251352 4.5958843 -18.56449 36.901268 -17.017906 5.3132396 -22.929352 -8.780169 3.1332145 2.617978 11.048151	Bis(molybdopterin guanine dinucleotide)molybdenum is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor. It is a conjugate acid of a bis(molybdopterin guanine dinucleotide)molybdenum(4-).
22049	-1.6239239 4.081416 -2.7070794 -5.0631156 -0.4290607 -6.976103 -4.1017966 3.3203409 -1.4853497 0.6016919 9.131075 -11.171599 1.5985276 10.5378275 5.804585 -0.39545485 4.9553585 2.8116236 -13.672658 2.909895 -3.9798648 -9.224499 2.2275238 -7.830822 1.709097 0.45656762 0.18133587 10.026388 -4.2954903 -4.6494875 -0.8169306 -1.9604326 2.312806 5.76352 2.4361916 6.532149 -1.6732183 3.975653 0.12828243 -0.7477278 -1.0847915 -3.10364 -1.1944729 -9.115971 -0.024783105 -1.4318763 7.389501 -2.957003 2.877725 9.257091 7.015193 1.4406188 3.4799619 6.249485 -1.5991757 2.0872278 -5.8421288 -3.9683888 -1.4730941 -2.5863626 -4.9898186 -4.91538 -1.0102937 4.1298094 -0.49894825 -1.4559215 2.681074 3.220553 -3.5333366 7.217817 5.4634676 -1.0366362 -1.6168358 0.8319096 -3.4304643 -5.4051075 -6.6796613 12.070125 10.505282 9.950693 -1.5125672 -4.480518 0.14169823 2.4237494 1.0950222 -1.6204721 0.95202875 -3.5177357 12.885756 -4.5910983 -0.50468314 -4.298171 -0.8789299 -0.49837786 1.7461522 3.9952736 2.1631818 1.1971467 -3.946447 2.6614807 1.6873782 -7.101414 -10.555843 -3.1227794 5.1858253 1.0369724 -1.8370616 -0.9417508 1.3913145 -0.7670785 -5.944253 -3.4632955 -3.767084 -0.56649876 6.9947233 -3.3764248 -0.12271413 -1.9994026 4.256034 9.371335 7.544355 0.9806677 -8.175493 -2.705189 8.395299 -7.64044 7.0772314 7.0659733 -4.366816 2.9806561 6.046367 -0.685653 -9.999249 -1.3231606 12.667387 5.2469068 -0.75067407 -2.45677 8.010841 8.402862 -6.9384212 -1.9899621 -4.504772 5.7904797 10.313611 -9.417972 -4.556833 1.2364068 -8.192084 1.9565952 9.129782 -3.0104165 -18.694996 5.014509 -3.1253042 2.3791053 8.716574 3.8214688 -0.8216131 -7.357441 -3.3220146 2.4098666 -3.078532 -4.572874 8.847276 -3.8864365 11.6682415 5.3265624 -1.8808162 -4.4292064 -1.020772 4.1121616 4.9238596 -3.3258636 -0.932362 -1.3797536 7.2016153 2.2224798 -5.269896 1.2843764 3.8651698 -2.6681337 -10.153822 -3.6576862 4.4794793 -2.1251595 -6.656124 5.8684473 0.9810256 3.4348834 2.840315 5.23069 0.9019835 -0.20269006 -8.04761 -0.9317242 4.962342 -2.176713 -0.54160154 -1.1809628 1.0395166 -9.156148 3.821329 3.7533104 -0.48871884 -1.1308211 -1.5708827 -4.02304 5.0601754 0.85861516 -0.381133 8.652611 1.3918604 -1.2253991 3.2611337 -0.40221578 -1.6279173 4.0722604 1.5256462 -4.0348673 0.6067579 -5.899529 -4.029788 1.0513055 -10.443885 -1.6515653 5.1146364 -3.6827 0.4215176 -4.922026 5.1585126 8.611681 2.753868 -4.087054 -2.20533 -0.9070816 0.30230054 0.44370526 1.2885906 -4.166813 -1.2813042 -7.3121686 -5.139359 -0.5962692 4.3331046 -2.6327028 3.0102952 -1.4999323 -2.5277052 1.8947994 4.248653 6.420912 2.6789188 1.9124339 -2.2924445 -3.0917366 4.431585 -6.6030536 0.5220628 -5.3899155 2.0979128 -8.607532 -6.4388666 2.4153879 -4.151764 2.143772 3.9831126 0.121778205 3.2470663 3.28307 3.1120489 -3.350642 -0.7533791 11.837919 9.610321 1.1962094 4.1203756 3.2315807 4.3095326 -3.2666242 -11.728263 -7.0906634 -5.7159433 6.1394334 10.538364 -5.549766 2.0858104 -0.40977412 9.827531 3.2581804 1.2610059 2.0597565 8.437212 -3.0271733 2.026359 -8.568065 5.550785 -1.9723291 3.3998835 6.287266	Averantin is a tetrahydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1-hydroxyhexyl substituent at position 2. It has a role as a fungal metabolite. It is a polyketide and a tetrahydroxyanthraquinone.
134160260	-1.9707156 4.9988704 1.4174799 -0.17055224 -0.2951709 -10.48887 -0.646101 -0.6034463 1.8930312 5.767215 0.24478443 -5.7266707 -2.7942362 5.234964 3.5661013 -0.667195 4.1865363 -4.9537373 -14.832781 7.5845866 -4.760708 -7.1719127 -5.723863 -5.9749 -5.3764815 2.0465436 2.0349276 5.1627717 -2.429359 -4.7918444 -1.2277257 -1.2899147 0.33354497 6.205912 10.0617285 1.4813324 -4.7649264 6.782111 0.49580604 2.112927 -5.0713296 -0.6049988 -0.71027505 5.113353 -3.831752 -0.8416786 1.0490723 2.2841935 -1.9614934 10.902267 5.0248923 0.11403644 6.706141 1.4363477 8.032207 0.6649012 -3.2050967 5.854443 -0.7409005 -1.9077204 2.474376 -7.2462687 1.28791 5.6066008 -2.9624488 0.12033048 1.432102 1.4271044 -1.8893011 -3.3091764 2.7237666 3.4417784 -5.358748 1.9053994 -0.913004 -3.219033 -9.738345 5.611106 0.197707 2.5619524 -5.0893307 -3.9106488 -1.7354716 4.267788 2.1849573 -2.3994322 3.6986885 1.3587464 4.9244375 -1.4627627 -0.77858496 0.6835628 0.06611217 2.9536786 0.22096652 -2.2399955 2.8300023 0.050164357 -0.9283 -0.72557133 4.6450815 1.1336128 -7.8921847 -1.1440554 4.869378 1.7935098 -1.147628 3.4756463 1.551007 2.9494793 -5.343497 1.9184366 -1.2301197 -1.9867415 4.4540243 -5.383018 -2.9097002 2.2906475 5.9001064 5.7463884 5.060164 1.6185766 -5.9626517 -3.0279074 4.096813 -8.820876 8.256103 5.1390376 -7.251855 4.7215033 1.6176324 0.72201526 -5.4692216 7.2976894 9.45254 -1.63623 1.1463135 -2.5678368 9.066521 5.1200376 -5.7477846 0.3207888 3.5794258 4.503125 14.41094 -3.3450768 -3.9054873 7.8068423 -8.185738 2.2953494 3.8732634 -0.22839637 -6.893184 3.2689486 0.82621837 2.639613 6.822059 6.458199 10.857657 -2.9933615 -9.730593 2.3405583 -3.182137 -1.4295776 3.7216492 -0.9556642 14.403424 4.3003087 -2.5464833 0.25069433 1.1182702 6.5622635 3.9029667 -1.9657387 -1.145225 2.0124142 9.46878 6.718814 -2.1855083 -2.5613306 -3.1429536 0.7719469 -4.929803 -1.1541903 3.0779254 -1.4366621 -1.5197799 -6.0578036 4.492349 0.9125672 6.671471 4.7660694 1.1971067 2.0814438 -1.6523488 6.3574877 1.8724364 1.0040803 3.3716414 -0.36896348 -0.3417296 -2.9537425 4.434979 5.3556175 2.4215624 -2.2456062 -1.4267751 -2.4864662 2.8829536 2.6792827 1.1175815 1.3140265 -1.9213173 -1.8672945 -1.2158098 4.7617803 -1.8273723 -0.15129733 3.398365 -5.241206 -1.8573191 0.619498 0.99672586 5.6374173 -7.2494507 -3.0825965 -5.130515 0.89027715 0.8549032 3.1309876 1.6726536 1.060636 2.4974797 0.51316285 -0.88656116 -0.9545343 5.507956 -0.8283757 -7.1610956 -4.553421 -0.48427534 -3.664276 1.7285085 -3.1161325 4.5267467 2.183579 0.49840865 -5.729615 -2.101323 1.7896682 3.2757962 4.392459 -2.7480192 3.824071 3.63513 3.2045956 3.573007 -9.479683 -4.732589 1.2816063 -1.7731702 -4.289042 -1.8064207 -3.4341521 -1.3351705 -0.904605 6.3266764 3.2656386 7.0352325 0.71123767 -1.6608962 -0.9179119 -0.014135741 4.1641397 7.923191 5.631374 0.68126607 -1.4663627 4.0821013 -0.93256927 -3.8092818 -1.9309169 -1.4640088 0.8915001 6.9269843 -4.488161 -2.1628046 -1.8676491 7.8691907 3.6034186 4.0206866 -2.4667845 9.682588 -1.1620833 2.2892172 -6.4923162 0.17399973 -0.15406823 5.6818647 1.7210966	2-hydroxy-3-butenyldesulfoglucosinolate is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of (3S)-N,3-dihydroxypent-4-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite. It is a desulfoglucosinolic acid and a secondary allylic alcohol.
25051	-0.91051114 4.422248 -0.63607943 -0.006564334 1.1480198 -7.9305058 -3.8761587 2.5690677 3.132588 3.900007 3.123733 -6.0075297 -2.9252467 6.2607965 2.115973 -2.9283454 1.9618037 -1.9221933 -11.638502 4.631321 -2.9924629 -4.219951 -7.1261992 -2.1568198 -3.6327531 1.0556276 -0.62658393 3.006059 0.012083113 -4.4355793 1.7420292 -0.7843434 2.215459 3.1780376 6.492481 -0.53149974 0.75784636 2.8176048 1.6738707 -2.3801038 -3.8447485 2.3686054 0.2182119 0.229482 -2.6144433 -1.3347964 2.4255068 0.17009565 -0.92379016 5.725937 4.835428 -1.5125448 3.5354338 1.3736429 3.9546673 -0.29183483 -2.6799686 -0.8302498 -2.4489563 -0.78475124 1.8158084 -2.61193 0.8999726 1.7432561 -3.0107236 -0.20314881 1.262206 3.148007 -0.28141826 -1.6011157 0.62343836 1.4788907 -3.238423 1.6872442 -0.40790406 -0.94814 -4.6188827 4.9091454 0.5776748 1.9174933 -2.2677305 -3.2227805 0.24909312 1.4909937 0.73268175 -0.9225088 4.1754656 1.5482448 3.3559585 -2.932934 -0.46423727 -2.245196 0.61919785 0.31937987 -0.9405327 -1.7049254 1.8356603 0.007569045 -1.0314602 -0.9532495 0.8360565 -0.5318787 -6.249806 0.5609826 4.5433435 1.2168827 2.1297646 0.6452529 0.061104715 3.5055661 -2.2924168 0.72902346 0.051837347 -2.5586388 7.2936783 -3.4306192 -0.79827523 0.4282786 4.8869233 4.8690176 4.324276 -0.5868023 -6.129909 -1.4241843 4.184345 -7.253212 8.574291 3.8980014 -2.3764138 5.547388 1.7133713 1.7493088 -6.2209973 6.0324326 10.668976 1.3775351 2.2600946 -0.00937371 5.6771054 6.384463 -1.538804 -0.5342727 3.6641488 3.4410977 9.091104 -2.3524668 -3.6942532 7.589947 -6.5338135 1.2465808 6.029763 -0.40737087 -6.9425087 0.95348305 -1.2526188 1.4591416 7.380801 4.209138 5.1208725 -4.01373 -4.6773705 -2.0844789 -5.880629 -1.9359441 2.8220222 -3.299534 13.229771 3.7439137 -3.5770223 -1.0065976 1.6378858 -0.2853441 5.508141 -1.929474 0.06388999 -0.40014413 4.3788996 2.2871048 0.20901917 2.1283712 -1.6435982 0.43279856 -3.3478062 -1.8323512 2.7349625 -1.7785938 -0.082214445 -2.635863 0.69343764 -2.3543334 5.41596 -0.20923081 -0.70066226 1.9606619 -1.8809836 2.9313018 0.1972986 -1.4362746 1.0850073 0.8639224 1.9920079 -3.6352932 1.23276 5.9943814 2.6952963 0.4006573 0.16107573 -3.6490858 2.27356 2.905367 0.5873808 1.5139673 -0.90806526 0.601121 -0.59053993 5.0511127 0.539203 2.1571665 0.30850044 -3.2944887 0.052650988 -8.2333 -2.1405182 1.356351 -4.06938 -3.0836198 -2.9361389 -2.501784 2.460039 -0.42530996 0.935051 2.5768259 1.7712855 1.3771296 -1.9507254 -0.23902825 3.4440413 1.381932 -2.8817759 -2.546194 0.28525323 -6.0881104 -4.900175 -0.009259954 2.084016 -0.014905207 2.7440832 -2.1291132 -2.9931364 -1.1739191 4.626712 4.5165143 1.3071786 2.1172721 2.0667887 4.129931 0.7308689 -6.895224 -3.8968635 -1.3466854 -3.0146785 -1.819413 -1.2925466 1.9024901 -1.9518335 -2.125682 1.6524972 1.3276792 3.0801487 1.9353251 0.12438232 0.8317168 1.7361743 0.94965804 8.653982 3.164357 3.356364 -1.1912057 0.016917758 2.2734392 -0.44264573 -2.9739814 -0.33987242 1.7993935 4.1365147 -4.0543356 -3.7833517 -2.776347 4.612854 0.9589111 1.055899 -1.5198569 7.821687 -1.8317224 1.9989312 -5.7970457 0.12826231 -1.0248624 0.9028896 2.3081977	Ancitabine is an organic heterotricyclic compound resulting from the formal condensation of the oxo group of cytidine to the 2' position with loss of water to give the corresponding cyclic ether. A prodrug, it is metabolised to the antineoplastic agent cytarabine, so is used to maintain a more constant antineoplastic action. It has a role as a prodrug, an antimetabolite and an antineoplastic agent. It is an organic heterotricyclic compound and a diol. It is a conjugate base of an ancitabine(1+).
12136681	3.923714 6.5485625 -1.1296785 -5.9255013 -9.061139 -11.335672 -9.135065 0.18457505 7.0905576 7.1621037 10.497374 -4.217758 1.0065213 8.913689 2.4713473 -0.75799745 10.919176 -0.6195153 -16.436028 3.9055 -0.38212532 -15.887223 -11.349644 -2.3059902 -10.234393 -4.9894233 -0.5633055 19.029514 0.65188694 -9.285835 4.068806 -4.593355 -3.137979 5.393488 12.759202 0.3483858 -0.46187887 9.462695 0.93042916 -2.6532485 -5.75761 8.861389 10.040357 -9.305062 -2.2742426 -7.3772264 -0.16187423 0.5476087 -1.0390458 8.2134495 12.73019 -7.4764967 5.6353736 2.5208945 6.3103023 3.8956776 -3.2220979 3.531572 -3.4053135 -1.04423 5.0010166 -7.2009478 -2.4765017 17.486898 -5.9332023 3.0349488 8.352444 0.51690173 7.0785556 -0.43683633 -4.336877 4.081065 -11.551445 2.9620028 0.57258093 -1.2427058 -11.630822 15.499856 4.527815 9.770581 -10.101372 -2.0812135 1.6654452 10.522678 1.565984 -9.968119 7.144182 -3.4556105 20.276407 -5.710662 0.18500853 -0.72027534 -2.887269 3.2609715 -7.76573 3.1404955 6.629845 1.982453 -2.3415904 -6.0091405 5.7619214 -10.071404 -11.402054 -4.2936735 3.4291573 4.9175153 -4.1547384 -14.422341 -4.2738237 12.420122 -6.3757854 -0.38593933 -1.6743602 -1.1978521 12.815415 -4.369853 -2.121822 3.9481509 8.42198 8.755899 1.537556 1.7878549 -2.420432 -1.9782035 7.467656 -19.764559 16.507591 10.331492 -1.4356227 11.815754 5.807041 4.439941 -15.542872 10.150776 17.185644 6.175315 2.882692 4.7714996 16.385014 11.597488 -3.0000124 -0.32289004 -4.944851 3.0430892 6.0937634 -17.336752 -5.404421 7.5748463 -7.8321457 -2.9024997 -3.2927794 1.9636031 -13.004 4.4475617 6.359292 0.90775687 9.786083 8.223628 13.332651 -6.8759847 -13.599941 2.7942417 -4.1261854 -10.150212 -7.2702823 -3.2425709 19.5766 9.984649 -16.205536 0.7571325 6.9160533 12.627351 1.3654034 6.5465283 -7.3730526 -5.540243 5.681571 11.286516 -5.9621468 -3.034092 -2.7723353 3.3207803 -15.009183 -0.124094434 1.6006641 1.2148534 -8.979321 6.3231525 2.1312275 1.8197943 9.352491 9.044068 4.1294274 -2.619041 7.1579533 -2.7587585 12.059726 0.41590652 1.409562 6.1928787 -2.7862995 0.11979558 2.627984 12.524769 3.3757744 3.2321665 8.673313 1.6868081 5.0805516 8.0378685 1.3067212 -4.4817796 -2.5105908 -10.668096 0.31106395 5.705601 -1.8048636 -3.3259058 3.9274979 6.451498 3.6933782 -1.785678 -7.559535 3.8800528 -4.4115863 -4.6202374 -3.544259 5.232892 2.620157 5.5530806 4.03506 4.8677244 3.289874 -4.848076 3.7180357 6.459128 4.9451575 -0.4064134 -8.546261 -8.139021 -3.763084 3.8411658 -6.742891 2.2113194 -2.4892359 -6.4956617 0.57308125 3.305678 -7.989623 -7.7766056 4.8090367 1.2583926 -2.6218133 1.1656783 -1.21296 4.9841557 1.2276411 -4.315043 2.5917623 1.8223529 -5.1560483 -2.5365984 -1.765785 -1.2378885 -3.532918 -2.1194606 -2.3902757 0.4737545 5.5936093 -3.8499165 0.015817985 -4.789409 -0.067255914 11.004219 11.055726 -1.4677981 -4.152878 -1.4104755 -3.471108 -1.5139802 -13.550599 -3.6040864 -3.147774 5.1966662 1.7514446 -5.8802195 -5.8828926 -4.269273 7.4223466 3.468205 9.084376 0.5799419 16.435335 -0.34724462 -1.7158582 -19.669317 1.3579706 -3.7824156 2.442293 9.287572	Ajugapantin A is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide.
91826520	-15.345259 35.802597 18.295967 -3.2315798 3.3493686 -100.452034 12.586131 -3.9589736 61.75977 21.51788 -3.042441 -23.30124 -51.73679 36.967056 28.436441 -13.200617 29.049854 -45.11742 -124.00744 57.98573 -31.047997 -78.49664 -56.28196 -23.161936 -47.427 12.266365 11.067804 32.3047 9.375825 -31.283098 13.125378 -9.240105 13.72076 44.883614 89.14937 -1.5893092 -26.116068 53.20987 9.755674 -0.33168125 -56.245167 21.503384 -11.442104 3.9386487 -14.458292 -2.7884755 -6.1620708 34.631397 -3.3292382 108.6078 36.62865 -16.877254 52.37767 5.5500293 81.184784 2.6235785 -21.536367 51.26954 -20.55472 -8.832263 21.824236 -36.707848 3.8992686 29.306255 -31.84889 -0.2776276 23.074942 22.21011 -2.2634673 -39.927513 1.9411906 22.354136 -56.23985 24.316204 0.26252025 -34.799477 -90.43584 58.181194 -3.3617291 15.113289 -52.646023 -34.995846 -26.856417 16.147966 29.556604 -12.9451065 44.591278 11.42523 40.309113 -18.452848 -8.807685 -0.6307801 -2.6419702 17.428741 -11.298806 -25.162088 42.920464 14.943088 4.618626 -20.39193 50.976692 -7.2919683 -69.04913 -1.9302619 48.724426 23.11626 -6.9284735 2.994092 6.5228786 26.69363 -38.92527 33.313583 19.510931 -9.33325 74.917755 -49.0509 -20.483992 27.490007 53.291656 39.604866 47.580772 18.646841 -56.15018 -19.09758 34.57119 -103.40611 86.08471 39.553486 -65.810074 40.987766 -0.8696157 19.390295 -65.46674 87.090546 108.77739 24.23446 25.530334 -18.78216 77.18654 71.88603 -42.863594 -2.1485357 16.633692 20.924309 110.58937 -37.035156 -39.220547 83.246346 -65.96843 10.495135 44.067177 22.583635 -47.832565 21.281816 -1.3810202 28.216951 93.75137 50.24554 100.326805 -23.897425 -94.422356 6.7111816 -43.888508 -0.78022873 29.928988 -12.494839 142.50839 41.30825 -57.830547 -1.7611364 42.750813 59.34651 39.505394 -9.818989 -17.094921 2.0304854 63.459335 64.06896 -16.231865 -11.232949 -56.520435 12.199989 -50.450424 0.75716716 4.290107 -20.544268 12.839997 -39.921856 18.182573 -4.939054 32.36806 27.615639 13.75828 35.120407 7.107314 34.299026 8.43085 3.7171838 11.584802 12.783798 5.014498 -7.5814967 28.549343 71.32369 27.267437 -4.123786 -13.461371 4.4847236 -3.5490694 40.64157 9.897052 -15.891017 -39.73726 -21.88521 -27.637144 43.645878 -8.540727 1.5229723 21.941484 -30.105791 -11.929609 -5.1124926 -1.7986709 47.201714 -21.244799 -49.40557 -50.554718 16.303366 24.608316 25.476376 0.019838795 13.600315 14.943453 6.2284727 -12.524047 7.7087584 55.345776 -5.149366 -72.211426 -32.902462 -16.47755 -5.8152504 -2.9121978 -13.151936 43.239563 13.136491 10.019376 -37.508694 -12.750106 -14.263081 17.877293 16.699202 -33.085888 31.6936 32.68288 44.06304 0.58552253 -74.86041 -31.789272 22.053013 -38.70838 -30.188187 11.366966 -7.9953437 10.971922 -20.032532 35.02546 28.943762 52.373405 -10.530097 5.765498 -0.47993693 6.8791614 4.301555 77.41178 68.694046 -9.662743 -34.31821 37.506897 33.846115 0.73348063 -16.050768 12.512417 4.728295 49.10071 -45.331146 -31.258049 -22.201065 62.927025 16.848911 23.74792 -31.458118 88.22799 -9.789563 21.59655 -75.93337 -14.345514 -21.146004 40.86729 18.385761	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a thirteen-membered glucosamine oligosaccharide that consists of the linear trisaccharide beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc to which two alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man units are attached at positions 3 and 6 of the mannosyl residue. It has a role as an epitope.
91825721	-0.058641277 2.2883265 0.51708883 -4.738439 1.4257764 -6.8045273 -1.2011597 2.7514267 -3.1189086 1.9690714 3.9454222 -6.0065255 0.6222986 1.2596153 -0.8693606 -4.115483 -0.9129253 1.0403339 -9.497529 2.2337651 -3.6676688 -5.95931 -0.5915402 -5.98476 -2.6980882 4.3312964 0.6853898 7.544413 -2.9737778 -7.568326 -1.6862936 -5.8001337 -0.74090886 4.186514 3.9099197 5.129929 -2.469195 10.5068655 1.1590133 7.862127 -4.2214727 -2.4969518 -1.5481526 -1.582979 -9.449905 1.2038506 1.0979389 0.5130465 -0.9260408 2.7920463 5.939447 0.80214906 5.274932 2.2079153 5.6724305 -2.8935487 2.271099 -0.73172194 -1.2511554 -2.9615238 0.64620745 -6.614056 2.8154886 5.9558616 -1.1012346 2.3400004 2.3324132 0.13893986 3.952351 -2.9165428 1.04358 3.816446 -5.377866 2.9882128 -1.8535814 -0.24083921 -5.455178 1.8483558 1.1336343 4.7350497 -3.6524515 -2.8946736 -2.0679138 3.9754689 2.531557 -1.8672705 1.3415139 4.2392125 5.362309 -1.2708416 -2.0541852 2.8828075 3.3869882 1.2472228 -1.7969089 1.6710926 3.19651 -0.21742307 1.1048684 1.5778162 3.0295372 0.13372773 -2.526565 -2.6164114 -8.109373 1.0051739 -1.7045342 -3.634513 2.6045249 6.946962 -4.7737947 0.18808538 -7.678467 -0.8565558 2.088288 3.8783493 1.1568543 3.3821654 2.090643 4.192953 6.9242997 -0.736816 -3.5546947 -1.0528754 1.0057642 -12.024026 8.189404 10.224264 -0.39032322 4.404355 6.7245765 -3.6094 -4.3247557 2.2982123 4.3528824 1.0639367 1.4500864 0.8189763 12.490724 1.089685 -4.549674 1.0646949 0.1533057 4.144823 9.347238 -10.054048 -0.85730535 6.059566 -4.6855726 1.0903703 2.4935153 -0.6225164 -10.06159 1.022127 -2.3240688 3.3176303 4.6304607 6.3900576 10.965266 -1.414889 -8.410531 4.684553 -2.8327434 -6.3438663 3.6404436 -4.1140156 4.9639473 7.2964606 -2.9519827 5.250726 4.2396636 6.7584133 1.2817497 4.2442746 -0.07127133 0.0009846538 12.296223 4.35901 -6.587233 -8.313696 4.2659984 -0.26603365 -5.2992344 -2.0797677 5.2096343 2.320297 -7.5716963 3.294487 1.9250705 5.80071 8.339618 10.693357 0.5758232 -2.3837674 -1.8194565 -0.028535336 2.764613 5.7760835 2.7303455 -0.38823467 -6.31519 -0.86189646 2.203106 2.6816425 1.9203041 -1.9106534 2.623357 0.52372175 3.5248485 3.170704 -2.2110221 0.3467118 0.7847426 -3.9450402 1.1265945 0.15364325 -5.0034423 -0.978408 7.080183 -0.76968753 -1.2181654 5.584309 -4.9216595 3.5929708 -10.393173 -0.62533516 -2.864821 3.0178242 -3.4027867 2.731584 4.55576 3.3611875 -4.987198 -5.6458077 4.0034137 1.8557109 8.104088 -0.8066268 -4.666717 -0.090681866 -0.0334459 1.0482419 0.83148825 -1.656602 2.640951 -1.7987983 -0.22405612 1.0868884 -3.0098 1.7239069 4.7559805 3.3589277 -1.9067748 0.78005725 0.046743587 -0.4639416 6.1521235 -2.7439373 -2.275165 -3.7302878 3.640184 -6.2375007 0.64974976 -3.2219331 4.443653 2.2549672 1.2016593 -3.7683399 5.0801306 -2.893973 -4.6184144 0.16870159 6.1188035 6.1898527 3.7805154 4.877866 -1.5007186 -2.8286796 -0.21445718 -4.9596205 -4.239091 0.071602196 -0.7312268 -0.7856683 4.2932568 1.8597018 3.319152 -2.4250143 3.1674464 -0.5557153 9.779843 2.3817267 4.943846 -3.3090618 1.7474146 -8.2684555 -0.2484194 2.8592956 5.6177707 4.642335	O-pimelylcarnitine is an O-acylcarnitine in which the acyl group specified is pimelyl. It has a role as a metabolite. It derives from a pimelic acid.
56600469	-2.6277392 7.6371245 -0.20182702 -3.691005 -1.748203 -15.71127 -3.6547542 2.362471 6.1637473 1.9733816 5.9568653 -9.360859 -2.3587282 12.8943205 6.5277796 -2.5380893 7.25502 -0.52262956 -21.296331 7.2475424 -4.040622 -12.2252865 -3.5095677 -8.858509 -3.1196618 -0.26945582 0.45213848 11.344304 -2.0936222 -6.119023 -0.09575391 -0.97349876 4.5413594 6.63853 8.649337 4.790203 -2.2342324 6.122856 2.4672198 -1.6807342 -5.0000906 2.9619489 -1.1098427 -8.704292 0.2291975 -2.377243 6.2064567 -0.5996422 1.6181761 13.629104 9.262846 -1.7875876 6.254292 6.140044 4.7616615 1.9591153 -7.073282 -1.603429 -4.2157755 -1.5073913 -2.7322803 -3.5949137 -2.9154694 4.0961795 -5.0862904 0.29536068 3.681231 4.712769 -3.0982602 3.2052698 4.2950687 2.2177866 -4.6101313 2.169655 -1.7491874 -7.1437907 -14.2781725 15.159253 8.899037 10.0678215 -3.6667323 -8.025506 -1.8297037 2.2671604 2.4627836 -1.2030334 4.1101193 -1.6975877 12.70231 -6.3926644 -2.251756 -5.462947 -1.674181 1.4577328 0.4418227 -0.33382905 7.0605187 1.9319556 -3.822267 -1.0878494 3.0560164 -7.351346 -13.958366 -2.656363 8.726498 2.240171 -0.6329576 -3.2041607 2.1731658 1.5563179 -6.2223644 -0.9831325 -1.4462893 -2.7890491 13.211175 -7.3290067 -0.711466 0.52567685 7.461331 10.452157 8.513354 0.60550886 -10.570316 -4.0670304 9.690972 -14.850851 12.98402 8.645737 -7.120651 6.6071787 3.9831803 2.3665667 -13.562313 5.882884 21.023056 8.416652 2.21188 -3.4538295 11.792486 15.0474205 -8.357382 -1.9008332 -2.5969868 5.96623 17.900486 -11.233967 -6.933245 6.8856626 -11.41285 2.6521997 13.125061 -1.6824476 -19.711317 4.1207685 -2.0733347 4.3374763 14.512464 5.772678 7.37779 -9.903062 -10.300569 2.723443 -6.8480544 -3.644875 8.76256 -5.103635 22.382833 7.444913 -7.0738497 -3.7732902 3.605711 6.1262965 9.179847 -3.0499537 -0.70986843 -1.6630559 10.314806 6.9734063 -4.6186166 3.5756114 -0.11123848 -1.3330029 -13.198481 -3.8551698 3.3867843 -4.138632 -4.8272576 2.46049 -0.31135026 -0.50187874 6.846794 4.210073 3.160278 2.8201058 -5.903788 0.91617507 5.272694 -2.4032874 -0.70251995 0.14894795 0.94895405 -9.805039 4.5222964 9.175337 1.976283 1.0656595 -1.903881 -2.9003222 5.386537 4.9062057 0.6294046 7.292365 -1.7680622 -0.94254243 2.052154 3.9922595 -1.3952297 3.6057317 3.5113406 -4.3329577 0.27333653 -7.22013 -5.480952 3.8898647 -8.132916 -5.359344 3.0258338 -1.9568243 4.1861095 -4.7273927 4.3481264 9.6248455 4.2077127 -3.127438 -3.728292 0.6234598 3.925118 -0.40461087 -3.663587 -5.399561 -2.5038745 -7.610362 -6.5246816 -0.047260858 5.136756 -3.184322 4.9440794 -2.8407245 -2.9107068 -0.4319568 4.497335 7.1614923 0.3225967 1.6186303 0.16835272 1.762704 2.8151908 -11.395941 -0.9391954 -4.234989 -2.974211 -9.346998 -4.5964284 3.453412 -5.2545133 -1.0131242 4.067445 3.7213416 3.699608 2.41865 2.75691 -0.96727914 1.3968114 11.862585 15.633409 5.0638075 3.0416064 0.33719376 4.7074223 0.5984361 -9.321295 -8.769329 -5.126765 5.9136457 10.19939 -8.966333 0.7073533 -2.9580684 12.7729845 3.4256182 2.2604828 -0.50991523 15.248806 -2.5836282 4.3590064 -12.097134 2.9412682 -3.3509352 5.5204687 7.8580112	1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-glucopyranoside is a dihydroxyanthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 4 and 7, a hydroxymethyl group at position 3 and a 6-O-acetyl-beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is an acetate ester, a monosaccharide derivative, a beta-D-glucoside and a dihydroxyanthraquinone.
8178	-0.09579764 2.0350814 1.0178438 -2.9639618 1.3126558 1.3260456 -1.089754 -0.08900905 -0.8246395 1.3365569 1.9758902 -2.280236 -2.0317602 2.0117152 -0.2827031 -1.8071699 0.36923444 0.67243326 -4.2909956 1.71078 -2.3633814 -1.5952607 -1.5836228 -4.6960087 -2.9554434 1.4443805 -0.24323699 6.1161604 -2.467361 -1.3577363 0.5991499 -0.3276037 -0.70793796 3.1271632 3.87017 1.0807041 -1.1393527 7.5639853 -3.0925078 -0.956525 -2.0726602 -1.6061463 -0.5979209 -1.8153926 -2.7643669 -0.7810495 1.2099508 -0.67094666 0.84507716 4.1789017 2.4580247 -1.566969 1.6590933 -0.77382725 0.35532606 -1.5038066 0.348285 -0.7750632 -0.714328 -2.9202766 -1.4620783 -2.4203467 1.2633379 4.116253 1.9734056 -0.5020316 0.7695387 -3.6924582 1.3682055 1.2231508 0.13135692 0.9331632 -0.89947844 2.3868518 -1.7854428 1.3929416 -2.1276958 5.146197 -0.031780377 0.59800106 -2.846006 -1.5170074 -0.5055541 -1.4462702 0.05783865 -0.748237 0.012112409 2.4219046 9.094381 -1.0507449 -1.867203 1.0352437 1.757878 -0.58316 -1.0486767 -0.9343357 0.9274443 -1.8594844 2.9801047 2.778738 2.4713264 1.2751218 -1.502851 -2.265557 -2.7122436 1.6111532 2.2892778 -2.2491446 0.46309674 6.3992143 -4.6584997 0.5614787 -4.905041 0.7963885 2.6788394 -0.53727406 -0.71671265 0.5603035 -0.3868372 4.3053617 4.096183 1.0364677 -4.4170885 0.11293435 1.090343 -8.678455 6.8324413 2.2982423 -1.2172079 3.845148 5.344462 -4.324092 -2.5428426 5.433448 3.4005148 2.9322293 0.24591759 1.4800749 6.623657 2.3046412 -4.3366866 2.085081 -1.0268004 0.5736945 4.628831 -6.2038684 -2.2269742 6.3674912 -4.1758957 2.053841 2.5705047 1.9963475 -0.09351806 0.37641647 -2.9328687 3.6665552 3.73253 4.8722525 6.681978 -1.4256959 -5.280042 -1.5590214 -4.151151 -2.1337779 4.6932354 -0.78642195 4.011847 2.916339 -3.6844652 4.2087245 5.4519715 3.779425 1.3057353 -2.3876631 -1.0006598 -2.2089663 6.1964846 3.085573 -3.8346336 -5.0263195 -0.8692146 0.29109204 -2.316728 -1.0289705 1.4988148 1.6347575 0.50716317 1.9100524 0.69949937 1.1745664 1.2640333 4.034883 -0.54761297 1.4227849 -0.12776276 -0.4100443 -0.6689721 1.6049457 1.2266401 1.5052 -4.270841 0.1890246 1.3849875 3.8354979 1.9185144 -1.4878304 -2.121096 0.73760265 -2.312164 2.4082053 -3.161603 -3.0225005 -0.36634237 -4.6929164 -0.907752 1.2843839 -2.4261081 2.2001817 2.080772 0.6931053 0.7543658 1.6687092 -2.2428234 1.8992448 -6.160679 -1.3676302 -0.6340512 0.6296633 0.22926354 -0.2680352 0.56384814 1.6193359 -1.7266864 -2.207763 -0.2991758 0.97162855 4.4031887 0.8875667 -2.8641505 0.64797467 3.1307445 0.7232067 1.3253025 -2.1880233 2.8888023 -0.052311927 1.9691286 -0.76095366 -0.8389153 1.6521508 0.90415555 -0.00584314 3.6942353 -0.6988224 -0.18312508 -1.1370282 1.0877366 -5.2991548 -0.83094347 -1.3799744 0.44865155 -2.187254 -0.21039511 -2.0020845 6.139071 -0.7435055 -0.0543323 -0.22165434 -0.19279516 -2.029469 -1.5499904 -0.99372566 2.9647672 -1.06424 5.5429125 4.841504 -1.2123754 -5.2847567 1.3703961 0.5448819 -0.89637053 -2.0316272 -3.1085799 -2.2809482 5.0862446 -0.71976566 1.3890601 -1.1109443 2.6836693 1.4528098 -0.23974827 1.4051434 4.25087 -1.1355193 4.8270245 -3.7605858 -0.97567827 1.0793414 1.2003808 3.3710363	Triethylene glycol monomethyl ether is a hydroxypolyether that is the monomethyl ether derivative of triethylene glycol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a triethylene glycol.
11985121	0.9956058 3.165662 -1.4871626 1.6489135 0.028513212 2.493358 -3.2271543 -1.3155454 -5.1821337 6.8200955 2.2930927 0.015809596 3.5062687 3.3066354 0.97071236 -4.9801583 0.70220184 -1.3291426 0.6486756 2.256544 -1.1712034 4.512411 -5.364273 0.9425085 -2.4613657 -0.14645466 -2.2530103 -0.011805238 -0.28369236 -4.253225 -5.291323 1.1759927 -2.3511786 2.1093552 2.7522554 -0.47476336 2.8552785 4.8979588 0.7102761 0.58565974 0.18119758 -2.9072125 2.6920075 1.8300617 -4.117875 -1.0116334 2.0043774 -3.9557996 -6.5347514 -5.535017 5.602584 -1.2732931 2.771494 1.2956008 0.053134114 1.43171 -0.8717256 0.6787814 -2.507403 -0.86100805 6.324919 -1.3111088 -0.605566 4.6856523 -0.5864849 3.9798696 -3.6284618 -0.27148142 -0.83821887 0.47014502 -0.94500124 3.3563693 -5.031109 -1.4393215 0.57935524 0.37165818 -0.16126758 0.05439332 3.4452083 2.0831423 3.3050656 0.6052938 0.44615078 6.4531674 -4.35659 -2.1265678 3.9455347 -0.46317893 2.86233 1.7482946 -2.0953248 -2.6345706 -0.6429137 -0.17945299 -5.4291496 2.7262585 0.18092538 -2.279263 -1.7420168 2.0451298 1.2624143 -1.9688787 -2.028598 -0.69276386 -0.12016192 1.1247021 1.7207923 0.45875606 2.347208 3.3447976 -2.4302528 2.9277291 -4.372865 -4.828213 0.93499625 1.4062345 -1.7168729 -2.138652 -0.4302334 3.2078555 2.3490295 -1.7262297 -2.5336158 2.1494503 3.0601277 -4.523942 2.4082475 0.08693583 3.1530514 2.4217894 1.4399027 -3.4583397 -1.2938788 -1.236251 0.3070858 -4.6100025 1.121425 -3.1219645 0.062306434 -2.747508 -2.1474426 2.6070552 5.567721 2.373456 2.4469802 -0.06899756 -2.036655 1.0420167 -2.8824644 0.15949154 -1.3577118 -6.1041985 -5.2142262 2.019687 0.9003639 -3.587492 -2.5265818 3.508683 1.2733966 -0.24452893 3.800297 1.2053353 -3.966038 1.5773478 0.43727744 1.4583166 2.0006733 1.1120336 1.1761217 -0.0410185 -1.8619541 -3.2332556 1.0157639 0.3440131 2.9951816 -1.7061312 6.0682535 0.015169039 -1.811969 -0.5054736 2.6249843 2.4522269 0.3096021 -4.8494473 3.7422907 1.5299833 -10.008263 1.943322 1.9217434 -0.672739 9.672326 2.7412329 -2.127091 -4.8403053 -0.9454441 2.2112818 7.6874704 0.7095343 2.6617389 1.6131532 1.350765 -3.156238 2.6845236 2.763608 2.960218 -1.5186323 2.0475912 -4.1593256 4.884469 3.109051 -1.7683032 7.375676 3.3086948 1.2763594 6.9302735 -0.06100132 -1.3135011 2.2330823 0.010105789 -1.3475943 1.747098 -7.5318046 1.3235904 -3.1447437 -7.586788 -3.6083057 1.9207109 -2.1872165 2.7475111 2.5036833 1.4272859 5.062988 2.794889 -1.3707695 4.707452 1.92327 -2.468777 -0.28035513 -0.95335054 -3.3079476 2.4842942 -3.2705545 -2.1999588 -1.3200665 -5.166202 -3.3653643 1.2313222 -1.3862467 -6.416203 -0.6689317 0.30890855 4.680992 4.6458554 2.0325618 0.841025 1.5096351 2.425714 -2.9090543 -0.088338576 -2.8739233 0.35585904 0.27533153 -2.967811 -1.1066704 -2.2743783 -2.639299 0.801148 0.7979311 3.13106 2.0939276 -2.603458 2.0847063 3.6092942 2.979718 4.054897 -4.04473 2.2098804 5.6102934 -2.1737366 -4.632904 -3.2269444 -2.6014695 -6.034776 1.7731321 3.9203625 -2.0696485 -1.282187 2.0983503 0.37275788 0.31015798 4.6532483 1.1698198 2.7750065 -0.17601182 0.99709547 -1.9713454 -2.6012197 6.0841413 3.7303529 0.19507298	Ferrocene is a bis(eta(5)-cyclopentadienyl)metal(II) having Fe(II) as the metal(II) species. The parent of the class of ferrocenes. It has a role as a fuel additive. It is a member of ferrocenes and a bis(eta(5)-cyclopentadienyl)metal(II).
22859864	-0.42627847 1.5833675 -0.5355442 -2.683136 -1.8519051 -3.4277487 0.6349888 0.048820205 -1.7977211 -0.007456057 2.2567625 -4.0585966 0.4429946 0.3009326 0.025306113 -0.9490372 -0.40959966 -1.2978319 -3.5549424 2.3782887 -4.0732083 -2.6021712 -0.784478 -2.866706 -2.3141575 0.45247436 1.3878067 2.085804 -0.8466062 -2.2757416 0.48074186 -1.1331038 -0.29207605 3.575479 2.7062488 2.7010236 -0.97387975 1.0663718 -0.07172918 3.5674973 -0.99571306 -0.14105268 -1.4729228 -0.6813962 -2.576646 0.049915172 1.4069833 0.6178033 -0.52656364 2.9636889 2.6177502 1.2693579 -0.30328977 1.7299478 1.9096204 0.78136176 1.9754957 1.6018245 -0.35102645 -1.3262393 -0.2786902 -2.8148208 2.6958551 2.8698845 -2.4852796 1.2909131 2.6414852 2.1260173 -0.41961932 -0.6001597 0.024353445 3.0506074 -3.640988 -1.142113 -1.2033347 -0.9477889 -2.910974 0.55268484 0.34469336 3.2371826 -2.2084012 -0.3733186 -1.7009817 3.3971195 1.3907609 -2.6628156 -0.96123385 1.3470024 3.189633 0.02824068 -0.9589795 -1.0474328 -0.7729845 2.0000064 -0.5942272 2.2545524 -0.010570034 0.8630152 -2.19566 0.5966048 0.9183991 -0.3770143 -1.2871782 -0.82044315 0.30299547 -1.4450562 -3.000333 0.5080596 -1.1317321 1.9343666 -2.0021527 -2.821047 -2.2726433 0.04663811 0.07702659 -1.3994516 0.8425219 2.9786272 0.965694 2.6934626 0.7902536 0.56200737 -1.3641758 -0.38618195 1.1760821 -2.285284 4.455396 3.5942442 -1.2870969 -0.13766673 3.1282413 0.4168367 -3.0333436 1.3770022 1.869525 -0.4192568 -1.3693988 -0.2140738 5.0852027 -0.1324077 -1.8342602 -0.9286469 -0.19219503 1.9134086 3.1532161 -4.246155 -1.3001318 1.0312734 -1.249485 -0.3962631 -0.48542297 -1.1113484 -3.1315918 1.9606967 0.79868627 -1.0914968 1.6993572 1.012453 2.132986 -1.4019047 -2.0833893 0.27549165 -0.79217666 -2.2419093 0.060073823 -1.7589101 3.9188337 1.9970962 -1.2005379 -0.18143877 -1.2809722 2.8754327 0.7960387 1.2250366 -1.0451198 -1.5850531 3.9132967 3.8818498 -4.031022 -4.3776793 2.2205741 -1.0391134 -1.9978576 1.8744758 2.3385487 1.2050965 -1.413694 0.8920592 1.1988895 2.3877969 3.0659122 2.4623044 1.4238179 -2.603863 0.35769814 -0.6824547 1.4470617 0.90377533 1.0437117 -0.9363744 -0.8753394 0.54530907 0.8851879 1.9775696 -1.3215209 -0.44473112 1.9960133 0.7396699 1.8271387 0.99763376 1.0609363 -0.36621398 -0.49010736 0.99089473 1.2812743 1.7062414 -2.3210514 0.21210742 1.3836814 -0.05218993 -0.680069 0.3334743 -1.8397866 0.7822585 -3.2158098 0.20839962 -0.93793607 1.6140223 -1.936864 2.1254125 0.41609907 2.3760262 -2.743516 -1.2011456 1.8133724 0.3211744 0.4938075 0.0159113 -0.8402193 -0.25806618 -0.54779863 1.353658 0.7556431 -0.13728333 0.63231814 -0.8431444 -0.6223454 -0.9897065 -1.9742904 0.1520487 2.2618015 1.0850945 -0.448572 1.6328397 -1.3231953 -0.317973 1.7006837 -0.5209194 0.7782352 1.2702258 0.07200602 -1.4691274 -1.093091 0.9327253 -0.1434055 1.2580307 2.186943 0.9058084 2.254168 -1.4559302 0.003396377 -0.8342264 0.24485314 1.513226 3.0075636 -0.85024774 0.41667163 0.340985 -0.56101054 -1.1511865 -2.256889 0.45987734 0.049875334 2.0477293 2.9351046 -0.04896776 -0.24230242 0.5702165 1.4727579 -0.43025935 4.0697746 -1.0387936 2.144423 -3.183695 -2.0375395 -3.187537 -1.8003715 -0.19948088 1.8233614 0.32886103	N-hydroxy-L-valine is an N-hydroxyamino acid that is derived from L-valine. It is a N-hydroxy-alpha-amino-acid, a member of hydroxylamines and a hydroxy-L-valine. It is a conjugate acid of a N-hydroxy-L-valinate.
23615393	1.004381 1.2971267 0.80459106 -2.3437798 -1.5601021 -4.218103 -1.4399692 2.1452148 -2.3201437 3.120195 2.3712988 -2.3392396 -0.102529556 -2.688779 -0.62627137 -2.6562085 -0.26979095 -0.20510103 -2.8009326 1.1674864 -2.7547476 -3.2301772 -2.3918674 -3.6432247 -0.4283502 2.117884 2.456092 2.1690187 -0.9971417 -4.0438704 -2.5861137 -3.3907187 0.2660332 2.0257766 1.4520236 1.3944153 -0.20189992 3.2050858 0.5616281 4.8822603 -2.6170716 -0.51516044 0.17238617 0.44296524 -2.125961 1.711074 0.17865495 -0.7963297 -2.47743 0.6545434 3.8335567 0.32106927 1.9427792 2.3944602 2.2399921 0.31023282 0.74773717 -1.735229 -0.75731 -0.29526854 1.7684042 -0.5417688 -0.03858331 -0.49647498 -1.7612786 1.0554113 1.7892004 0.39617702 1.3374612 -0.5515357 2.6568172 2.7305121 -3.6388426 -1.3791974 -2.7031739 -1.7681847 -2.692742 -1.5874952 0.11432683 1.7220672 -1.4684662 -4.132136 -2.284258 0.9698519 1.9516879 -1.040258 -1.7004626 3.082656 -0.99445856 0.93902946 -0.28178132 1.3339319 -0.022825986 2.05935 -1.437798 0.75623304 0.9252573 -2.4334514 -1.5556977 -0.43073156 1.4331361 -0.8643576 -1.9291711 -1.8805946 -1.7154245 -1.126289 -0.8055756 -1.7112018 0.42121756 2.674398 -0.8927467 -0.5568994 -2.883142 0.47796878 2.0631356 0.15846035 2.7996907 0.52073425 -0.30516702 2.0442264 2.8762183 -3.1055567 -0.56401557 -1.3371739 -0.4444294 -2.2003503 3.308326 3.1547554 0.42776364 1.4497836 3.162511 -1.3219134 -2.8280523 2.5807767 1.8493217 0.7970099 0.19070643 -0.7226864 5.2331843 0.82883453 -0.3691314 -0.8673554 -0.02295433 3.2869983 3.5516667 -3.612253 -0.3485079 2.1229563 0.151147 0.8957229 0.4434983 0.7987701 -1.5594068 -1.7264726 0.21642236 0.24203625 3.6345184 0.72155964 2.2386672 -0.7285031 -4.492553 0.714694 -0.05294991 -2.400571 1.4744027 -4.246709 2.4090254 2.2196188 -2.6910453 1.4871389 -0.5669513 0.9566204 1.4561425 0.67531615 1.0375437 -0.1857913 2.600836 2.5633225 0.05246564 -3.4575825 4.194941 -0.73228955 -2.31078 0.45385987 1.0272193 -0.5938628 -3.1518338 1.0432894 0.28853235 1.8124483 4.1020584 3.4738765 0.5289855 0.5498886 -3.913485 0.8226967 2.5707874 1.5069314 0.44376457 -1.2549031 -3.553861 -1.3818504 0.6824023 3.0820515 -1.0147533 -1.1472943 2.3291252 0.6065062 1.5328505 1.9194388 -1.0875612 0.6414956 0.9519467 -0.6955963 3.8162205 -0.44532168 -3.206058 -2.1807692 0.810884 1.0961722 0.8738499 1.3786511 -2.8117912 1.7553053 -3.930151 0.48035508 0.26844513 1.0796394 -1.9821563 0.06802308 0.0006336123 1.4461148 -3.1553135 -0.8396071 1.0609951 0.003493607 2.3816903 -1.3607535 -1.0785903 -0.13083671 3.1712017 0.006862455 -2.0093412 -0.5690843 0.9894432 -2.0447447 0.765226 1.7898793 -1.4309635 0.38788208 4.348732 1.5694954 -0.6664503 1.4030753 -0.85609645 0.51500785 2.4132786 -2.072125 0.71626014 -2.557118 1.5254451 -3.5223012 0.5372384 -1.0398046 -0.83198905 1.4788685 0.2915627 0.86411226 1.8732567 -1.5785455 -1.9121993 1.3100821 4.118815 3.9741845 1.4180903 -0.21138522 0.9138202 -0.8988662 -2.7349453 -0.44667995 -1.1668042 0.3782358 -0.25595516 -2.4666862 1.4002649 -0.8109534 1.276458 -0.445321 0.7643691 -0.47997355 5.5272207 -0.079365686 1.0901836 -1.7452344 -0.44787845 -2.794743 0.18054724 0.6337447 4.3999276 1.7587306	Iminoaspartate is dicarboxylate anion arising from deprotonation of both carboxylic acid groups of iminoaspartic acid. It is a dicarboxylic acid dianion and a C4-dicarboxylate. It is a conjugate base of an iminoaspartic acid and an iminoaspartate(1-).
74539961	-2.3271275 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111874 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.5018768 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348854 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.3583045 11.021787 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041632 3.8765008 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.7663039 4.587366 -12.976499 18.285799 26.465322 6.083322 7.5749354 -4.065649 17.140242 16.221905 -10.916314 0.7550254 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.4320884 12.275759 4.8924313 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642932 -0.6868724 7.006269 -2.864933 35.146343 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.1577635 13.696691 -2.9476357 -0.74036986 -13.8894005 2.8463151 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.7425303 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499932 2.9981654 -2.3677127 -10.28207 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391006 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862262 14.385743 -0.6558532 -16.437561 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576841 -2.7598069 -2.56999 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322753 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264681 -0.6336344 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Glcp-(1->4)-beta-D-Glcp-(1->3)-D-Glcp is a glucotriose consisting of two beta-D-glucopyranosyl residues and a D-glucopyranosyl residue joined in sequence by (1->4) and (1->3) glycosidic bonds.
46173529	7.662344 39.888306 10.016633 -23.378164 -1.2767324 -56.745712 -1.8252431 19.305136 6.870762 18.201197 17.864048 -33.08055 -15.30061 0.41724816 0.31591135 -9.116513 11.576327 1.9961169 -73.63955 31.92603 -33.146557 -53.66868 -26.683529 -44.694614 -25.301786 24.144073 13.532974 39.746128 -14.785445 -29.052107 10.196339 -24.828568 -4.1546025 37.594902 50.53145 19.329157 -19.389946 60.94938 -9.859643 18.613487 -34.5181 -1.5226164 3.0062494 -8.737946 -39.50377 -3.7529838 -8.443321 21.55457 -12.729136 54.500355 39.963154 5.453657 31.752415 20.20247 36.66679 -11.377216 3.3785434 24.52398 -8.261378 -16.70126 12.899925 -49.168606 15.168213 62.03321 0.84115565 -0.90490365 16.364689 0.4261701 14.03551 -13.836084 -1.4792933 7.0754633 -43.034786 25.335161 -3.588075 -3.2768688 -34.04579 41.051888 5.782699 19.066486 -42.617863 -23.548746 -5.6320224 24.838636 18.828102 -18.752626 29.569382 17.135695 56.22238 -17.470936 4.977388 12.641479 10.050269 7.546548 -4.0370865 4.2326326 24.961338 -4.1951714 8.220248 7.022252 38.562267 9.958252 -44.390728 -13.290767 -5.976994 16.463713 -6.7029047 6.9475875 7.800643 42.56953 -31.493963 15.8295 -17.499525 -3.0214267 38.113457 -19.293917 -15.493179 23.283161 38.73359 35.47622 40.813915 18.16938 -52.28388 -11.508616 25.944263 -67.36778 50.460365 54.591187 -23.099972 33.31315 32.824806 -1.042297 -48.62178 46.045277 67.76207 -6.935728 18.782455 3.5925162 77.02233 23.877277 -29.256165 -1.2762966 1.3965001 27.106787 72.63632 -66.23541 -24.527225 61.65389 -39.434395 10.065153 20.160542 13.240202 -46.158543 13.6834135 -7.2287955 26.214521 61.26279 55.755108 74.31065 -13.427779 -60.82141 1.8691342 -38.676365 -20.77589 23.487764 -9.524394 78.31083 32.299446 -40.64681 17.514133 25.763931 46.94488 19.92478 -5.887517 -16.333364 2.8247564 75.770035 46.87043 -37.9677 -38.63633 -13.580383 0.0936497 -39.72455 11.466748 29.350828 12.866029 -4.4038277 -7.3624754 28.89235 23.686588 28.14478 50.93977 2.8980763 5.575475 2.14385 20.033884 20.428894 20.061007 15.714854 4.5043297 -23.128868 -3.4379122 26.132462 37.657528 21.393066 -19.317383 6.393497 -3.046481 7.910655 26.100119 5.383617 -7.070079 -3.2529585 -25.642033 -4.5289097 11.943403 -28.02319 -7.6189337 39.543617 -16.717323 -12.461196 17.055958 -17.25688 39.38243 -66.82999 -14.761784 -33.64295 20.2864 -15.17439 31.926989 5.488526 16.92885 -11.099218 -15.276722 6.317086 -1.0019338 51.134304 2.1215873 -43.96174 -21.387533 -2.2826262 -6.74954 5.9268537 -11.130787 35.90587 3.7401373 -0.49814796 -19.803293 -19.5494 11.38282 31.332737 8.173312 -14.699606 18.746412 9.960605 8.687591 20.739231 -47.98076 -24.181072 0.96209747 -10.914369 -29.404797 6.444457 -14.210771 24.316946 -9.023636 18.22287 -10.728785 40.511497 -20.880798 -5.84572 -2.2585614 0.2697909 3.8629258 40.698868 53.93418 -19.197598 -31.019283 26.06736 0.06683625 -13.710101 -6.6462893 -4.605757 0.03938514 40.574207 -10.478882 -7.863775 -8.813258 35.493927 9.11475 37.00804 -20.263832 59.882256 -12.31885 8.733771 -63.181686 3.1318529 -10.855397 31.820036 31.354797	Alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA is lipid IVA glycosylated with three 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of an alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(7-).
558	0.19165426 3.2471743 -2.90988 -1.4970883 -0.04855299 -5.2065544 -3.7646718 1.927935 -4.043065 4.7208138 1.5779582 -6.3189983 0.90163785 -3.5116262 -1.3109857 -2.887468 1.7103275 -0.77540636 -6.863127 1.6326703 -1.437639 -1.7724957 -1.537449 -4.7326355 -0.81080276 1.4594804 0.5594616 3.4935088 -3.606955 -4.5998087 -1.7189175 -0.44786587 0.47459453 3.8185427 1.4512748 0.78959817 -3.486492 3.0348256 1.9132748 4.9492073 -3.3710938 0.7882959 -1.307599 0.29462606 -5.578029 -0.3575962 -1.2195271 -0.08684287 -3.2440941 1.9243875 2.1923475 0.9826138 0.74066216 2.3137228 2.1836202 0.1559379 -1.0739533 -1.3031902 -1.0030783 -2.110735 1.5268476 -3.1120129 1.8002982 2.212013 -2.198387 2.4250698 2.5791667 1.8498436 -0.16512352 1.5449822 3.5517485 3.019021 -5.583045 0.20958498 -1.7030777 -2.517941 -2.1481974 -0.4705396 1.3130779 4.6523886 -3.277554 -4.020726 -4.2247124 4.343252 1.6342636 -2.0687902 -0.3534934 2.415096 2.9475262 -0.4510192 -0.61421853 1.9340924 -0.8702189 2.6714656 -1.5279067 -0.66195023 0.4700423 -3.5919309 -0.7623812 1.0395539 2.5715513 0.8896075 -3.3948271 -1.6298367 0.25723267 -1.0934412 0.74268794 -0.26595435 -0.049972534 3.013493 -1.4627844 1.2162088 -3.8184457 0.5817172 2.3387315 -1.6449065 2.734723 1.4797618 0.51164895 3.1537676 0.8423529 -0.9628317 -2.024319 -0.5330312 -0.8012831 -2.2423077 4.4159303 5.353108 1.0511236 1.800041 4.869474 -0.97949904 -1.830464 3.1516602 1.846981 -2.153518 -0.643101 0.94332945 6.899046 0.64171314 -1.0811961 -1.3407005 0.72671086 2.7255235 5.550545 -5.098142 -2.8409336 4.7865186 -3.8784652 0.93024427 1.6862054 0.013823509 -1.206829 -0.37083957 0.47173667 1.273743 5.0116353 3.7066674 4.956337 -0.9791255 -5.8816347 0.25348634 -0.58845574 -2.5597231 2.4284196 -2.802293 6.2672853 2.944756 -2.3572378 -0.1861785 -1.3282284 2.0977228 1.848326 0.68111426 0.6103719 -1.3902653 5.29732 3.4076533 -3.950046 -6.0980005 2.7090867 -1.6741717 -3.9933705 -1.1266404 3.1892147 1.9217795 -2.7800858 -1.2161168 2.5494263 2.404566 6.0000925 4.3446083 1.5877964 -0.5556156 -4.3275766 2.164122 2.9523807 1.9546608 2.2400637 -1.0283328 -4.755955 -3.2953634 0.46696207 3.0648108 -0.505424 -2.1605146 2.2035449 1.9835856 3.0110161 2.5089865 -0.47319734 2.181326 1.9371427 -2.5025544 3.485309 0.4095778 -3.0104523 -1.6510726 3.9308968 0.013115155 -0.2243608 0.6154022 -2.4922063 2.735562 -6.705083 2.1399002 -1.8087196 -0.8989259 -4.150028 2.3711936 -0.78107125 0.94878197 -4.289383 -1.1355852 0.2803064 3.1620183 3.3475814 -1.4665692 -0.4052438 -1.4964128 1.2434334 0.52354646 -0.41014132 0.60969085 -0.5301115 -3.3761969 1.2963792 -0.19470447 -0.037350647 2.4703836 4.347979 -0.622725 -2.438111 3.1026757 0.17798176 2.75148 2.4621212 -4.002495 -0.19943985 -1.9439778 1.2715245 -4.7021255 -0.8108666 -2.2414424 1.1773928 0.43267515 1.0562459 2.138622 2.030957 -1.524255 -4.6511674 1.1663456 2.864814 2.0465207 0.3717304 1.0744519 -1.2529445 -0.5588611 -0.26921272 -0.02973327 -1.723413 -2.0729735 0.856873 -2.9796894 2.3184316 -1.448696 1.7131842 -0.055193506 0.42319018 -0.70016205 4.294113 -1.9744205 1.2547272 -0.3288883 0.9292788 -3.0302434 2.2848644 1.0456176 3.345326 3.3259103	5-guanidino-2-oxopentanoic acid is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which one of the methyl hydrogens is substituted by a carbamimidamido group. It has a role as a mouse metabolite and a human metabolite. It derives from a valeric acid. It is a conjugate acid of a 5-guanidino-2-oxopentanoate. It is a tautomer of a 5-guanidino-2-oxopentanoic acid zwitterion.
5281787	0.054240346 5.340201 -0.16489297 -4.9400806 1.3055353 -7.9389734 -6.560568 3.2071009 -4.5775733 3.4731748 8.29582 -5.8707747 3.563479 5.91274 5.1449623 -1.9106606 3.4506228 1.7793521 -8.840983 4.2986426 -4.04831 -3.1057322 0.4720926 -7.9392686 -0.36504424 -1.0250069 1.8791194 9.0653 -3.533777 -3.6756861 -1.7670157 -2.07406 1.4976974 1.9568547 2.2293136 3.589853 3.5021758 3.3248966 0.3715577 0.24128683 -2.627326 1.6720073 1.9400898 -5.1442466 -1.5692865 -2.2203393 6.0588274 -2.702194 -0.65363616 4.1431465 7.115231 1.3158008 0.71440005 2.138132 -2.6004632 -0.87406886 -4.675641 -2.933134 -1.9780151 -0.18969238 -2.2889812 -0.6588188 -1.0573664 2.7877219 -0.16157967 2.3786376 -0.71761465 -0.8145769 0.7744629 1.5480949 2.2300954 1.3125339 -3.1629775 1.7200975 -3.1779861 -3.0560746 -6.4408417 8.081592 5.131445 7.280658 0.9889318 -3.1399038 0.66591793 -0.043886393 -0.99229234 -1.8633173 -1.0260406 -2.3521864 8.408027 -2.5455806 -0.31216946 -5.2695622 1.0666083 1.142117 0.81555474 -0.7958641 1.0309978 -1.272882 -6.863977 0.7248103 0.86632735 -3.1669223 -4.8922973 -2.5071497 1.735628 2.1014507 0.6045795 -5.426197 2.4922352 0.20862661 -2.3477123 -3.6113415 -6.0718474 -2.3639016 6.271447 -3.4976618 2.6040387 2.0583277 0.9152128 6.261948 3.378401 -1.1291888 -4.254077 -2.2274683 7.572429 -8.518805 4.2313204 6.266518 -0.9872905 1.451253 4.204611 -0.8132657 -7.2696605 0.67365485 6.5777826 4.7550817 -2.6025984 -5.1202 3.964064 5.226282 -2.2460632 1.2954705 -0.33412394 3.377358 9.9842415 -9.710623 -1.9687396 2.1165597 -5.6142244 1.9052604 8.095673 -4.2296333 -10.511586 2.3664503 -2.5188627 2.2341988 2.9374251 1.6261917 2.913739 -7.359733 -3.703573 0.5920808 -1.0027416 -3.6363785 7.331047 -1.4604163 9.970305 5.120938 -3.1932416 -2.6900733 0.2981968 2.9803932 5.2713504 0.35715997 1.8301584 -2.716931 6.1519995 -0.03389612 -7.019644 -0.47100085 6.9436855 -2.0086358 -8.715581 -2.6760626 3.7313542 0.04835026 -6.473282 2.0340095 -2.655751 1.0472705 6.8240657 0.6792735 0.94285977 -1.4198539 -4.094058 0.12699142 6.0793977 0.20345551 0.60123324 -0.019208536 -0.63553196 -7.654091 2.0820012 3.2680304 -0.68921906 -1.7904401 0.5598411 -2.6176262 5.749467 1.8989933 -1.8685908 5.3661904 2.821673 -1.9841216 3.9426024 0.60142076 -3.1423368 0.9338182 0.9226268 -3.003644 2.3970346 -4.3513207 -7.556551 -0.7977716 -7.7454395 1.358662 4.066256 -0.2488821 0.09591907 -2.6665487 3.5676904 8.8729315 1.7129279 -2.7728925 -3.6194267 -0.64902604 -1.3197068 -0.4054668 -1.4099933 -2.3599892 0.43343535 -3.5981607 -2.0106342 -0.7762829 1.2094717 -1.3311989 0.54882276 -0.35584778 -3.6070075 3.2047224 2.1492622 6.651684 2.3356304 -0.4523463 -3.4998746 -1.1606168 3.739317 -5.4112325 -0.08797309 -5.6734724 -0.10464397 -4.748933 -6.2396574 0.5437011 -5.0353603 0.123210415 0.3194732 1.0326778 0.9990094 3.1082451 1.0162408 -2.703254 1.5245157 7.898434 6.6355505 -1.0716705 2.3398309 4.7933407 1.5827491 -0.12545729 -7.4800496 -4.9702992 -4.8699675 5.1566978 4.6413083 -2.2614415 5.4744215 -1.4455998 5.1311073 1.9149996 1.4774916 1.8698629 4.68191 -0.8886972 2.6953971 -3.9749475 2.4241416 -1.3707926 2.1602356 4.4571247	Phenethyl caffeate is an alkyl caffeate ester in which 2-phenylethyl is the alkyl component. It has a role as an antineoplastic agent, an anti-inflammatory agent, an immunomodulator, a metabolite, an antioxidant, a neuroprotective agent, an antiviral agent and an antibacterial agent.
16574	-0.39483964 6.3790107 -1.0552123 -1.6585112 -2.810669 -10.741528 -3.1514046 3.9264674 7.9049864 1.8592503 3.3958304 -2.9153414 0.08565268 6.7486334 1.0860305 -3.726373 3.179868 -0.96688366 -14.862862 4.539822 -2.2116623 -6.8775077 -5.8762507 -3.787234 -5.764166 -4.633287 0.73584723 8.13185 -0.88024133 -6.3846564 1.2029928 -2.7689044 1.705243 5.1917944 8.417655 0.740708 0.6462506 5.8316092 2.713769 -1.6838238 -2.0147786 8.270081 0.16993552 -4.3575335 -4.094559 -2.4038298 0.5390878 3.035332 1.3647187 6.445227 8.086983 -3.2264357 3.3767529 4.8888936 5.418051 -2.6049964 -2.4299083 -2.6165895 -4.6265845 -1.3897122 0.49301517 -1.409951 0.7137005 6.4155655 -6.655952 3.6397054 4.0907664 0.6266681 3.9716315 -0.3008116 1.050782 3.49709 -7.003482 2.0148306 -2.0943654 -1.414072 -11.842965 6.813773 2.8996744 6.013996 -5.428914 -4.9314723 0.5315283 4.9369454 0.7583026 -3.055282 4.0061965 2.227882 7.585099 -4.872818 -3.58176 -0.88554555 0.6119189 3.9575453 -3.4162707 -1.4417866 6.7027445 -0.5283466 0.0474222 -3.7735045 2.1402218 -1.6062541 -8.068217 -1.8229134 1.678666 0.9244117 1.0822546 -5.647872 -0.9626091 6.5236416 -2.7986007 -1.6978068 -2.9852922 -2.163555 8.697782 -2.9565902 0.71308476 4.053553 7.131861 6.2828584 3.7790737 -1.017041 -5.521516 -3.7851133 4.953637 -11.743892 13.539936 6.861186 0.53010905 8.018357 4.600948 2.0018184 -11.018541 10.084369 14.165008 4.113633 3.0247047 0.98558104 11.231684 11.475826 -0.7483289 -3.2074182 -0.81703347 4.4060874 12.983471 -9.300304 -2.4915273 9.2443495 -7.495682 -0.69662476 3.9610863 2.503255 -12.727267 0.48428333 1.5035607 1.3595726 9.069234 5.3548727 10.856579 -5.3356524 -10.618108 1.3608701 -7.3599715 -4.393997 1.2723299 -6.417322 16.335594 7.2535605 -11.078341 0.47006017 5.0545554 6.5469275 5.738107 1.2705472 -0.9813813 -2.550937 8.004919 7.9363127 -0.77445304 0.03072904 -0.870783 -0.19395271 -7.3582897 0.20196213 2.7739315 -3.5179238 -4.38805 1.0141767 0.6263103 -2.139912 8.716225 4.421324 3.132463 0.79799336 1.4828845 0.8924582 4.6842637 -1.5488163 -0.7247145 2.1912298 -2.1312475 -4.0770254 2.3945162 8.440022 2.0666406 3.3363054 3.3203402 -0.5151545 4.3801 5.820033 2.1418273 -1.6708062 -1.0745652 -0.29309767 0.9728707 5.989088 -0.7583033 0.5146786 2.764244 0.7249862 -0.727127 -2.7626016 -6.6472435 2.692854 -5.3788056 -2.4582262 -2.959567 0.28859276 1.5739805 -0.13653192 1.5547357 4.978833 0.33054432 -1.0977582 -1.1366062 2.966289 6.023185 -0.41547394 -5.785626 -3.0197842 1.0441493 -0.9232389 -3.144517 -0.7088342 2.5484307 -2.0466673 4.014856 -0.34974208 -3.4311714 -2.1064622 5.1748705 3.0149496 -0.6609595 0.8406324 -1.1221045 4.3878326 -0.6998861 -7.401573 -1.2981898 0.3286445 -2.0873196 -3.7413769 -2.1576135 -1.0696808 -3.7006958 -0.6255708 -2.0996342 2.992325 3.177451 -1.6327548 1.8127561 -1.8167344 2.646022 5.9553533 7.6663747 1.0597355 -0.45930254 -3.2934046 1.0668552 1.6384003 -5.2284937 -2.4013345 -2.5369427 2.4988885 4.0096827 -5.048392 -0.3637397 -4.2875614 4.9691896 1.1460294 5.8559484 -1.539195 11.359525 -3.850935 1.7968495 -10.24667 -1.9181634 -1.9975631 2.3536985 3.4120247	Azaribine is a N-glycosyl-1,2,4-triazine that is 6-azauridine acetylated at positions 2', 3' and 5' on the sugar ring. It is a prodrug for 6-azauridine and is used for treatment of psoriasis. It has a role as an antipsoriatic and a prodrug. It is an acetate ester and a N-glycosyl-1,2,4-triazine. It derives from a 6-azauridine.
145712510	-3.3851683 12.130905 6.9415255 -1.3110068 -0.33082527 -33.46494 3.2712224 -1.3805454 19.758589 6.4739037 -0.72573435 -7.958991 -15.35866 11.080642 7.925179 -4.9852395 7.78625 -13.267072 -37.73741 19.02217 -9.973845 -24.001493 -17.575457 -8.759177 -15.94091 4.101259 3.934131 10.181297 2.6292665 -9.584993 2.767156 -3.0589395 5.562356 15.713298 28.212461 0.51938987 -7.2998085 16.15058 4.2589 1.1477123 -18.160435 7.65392 -3.181428 1.6082898 -4.2053022 -0.46735403 -0.99606204 9.218062 -2.2529929 33.261192 12.7302265 -5.696904 15.763744 2.5570366 25.33443 1.4117863 -5.941645 14.247662 -6.780281 -2.8526251 7.002422 -11.81708 0.44962054 9.215086 -10.167464 -0.31954622 7.103339 6.9072256 -0.5138391 -12.711074 1.3477603 8.290292 -16.576042 6.568056 -0.28332466 -11.1402445 -28.521471 18.456038 -2.3214774 5.2508097 -15.492188 -13.655433 -8.667883 4.6134496 9.067784 -4.3418374 13.249908 4.829906 12.050881 -5.4319572 -2.697723 -0.3688557 -0.8722992 6.3480563 -3.326568 -7.3539104 14.58643 4.9595466 0.7978813 -7.0179024 15.420484 -2.8308578 -22.043123 -1.1899414 13.9578285 7.3228226 -1.6756593 -0.81827486 2.2745783 7.843403 -11.826452 9.275087 5.891481 -3.2570088 24.368788 -15.090868 -5.959701 8.10274 17.529833 11.742733 16.180563 4.1979814 -18.317278 -6.9616685 10.198853 -32.65915 26.634277 12.816043 -20.583538 13.397626 0.23526849 6.214224 -19.888758 25.944935 34.931183 8.353527 9.854631 -4.5200944 25.255209 22.195099 -12.764594 -0.56582046 5.067619 6.7077746 36.013687 -13.362023 -12.249627 25.9161 -19.359829 3.8220599 14.423366 6.5968814 -15.251339 5.2856536 -0.112557024 10.501767 29.096392 15.046666 30.88868 -7.746277 -31.042908 2.3175232 -13.015472 -1.4596612 9.87348 -6.137512 46.01044 13.199319 -18.404991 0.24282101 13.611925 17.953564 13.238591 -3.2063901 -4.436337 1.061545 20.723066 20.571886 -4.3503814 -2.891291 -15.914879 4.1606407 -16.90411 -0.051675327 2.226636 -7.04931 4.036624 -12.635512 4.9150386 -1.2666954 11.545945 8.962875 4.6751122 10.931346 0.6086726 11.549011 3.7756002 1.2080857 3.1702812 3.041035 0.08890731 -2.2254317 9.30808 23.249735 8.076338 -1.4333519 -3.0340056 2.2467818 -0.23867196 14.157608 2.5679765 -4.694824 -13.047982 -6.6509156 -7.3877277 13.147933 -4.4720407 0.24606729 7.9149494 -9.191978 -3.087355 -2.9889455 -1.7192763 15.128822 -6.574654 -16.016256 -14.913979 4.5608315 7.076261 6.8187265 0.58285356 5.412745 4.0196342 1.9231596 -2.7646747 2.922932 18.153883 -1.5871172 -21.357738 -9.724738 -4.9911857 -3.0879936 -2.3350565 -3.545228 13.474379 3.1155457 3.0526397 -10.594649 -4.071409 -4.325162 5.814983 5.354487 -10.09663 9.400983 10.686709 15.401432 0.54398626 -24.46292 -9.689172 5.981011 -11.773694 -9.39854 4.013206 -1.2067628 2.789501 -6.556775 10.793262 8.357759 15.632377 -3.013489 1.112148 1.2962772 3.8521702 2.8836849 24.66885 21.943977 -1.1112027 -10.96717 10.818631 10.265465 0.40530825 -5.2825 2.1696355 0.13977738 15.870369 -14.395015 -8.925924 -6.9816923 18.997704 4.968947 9.241256 -9.534574 28.530905 -3.3644035 6.696068 -24.01938 -5.121508 -7.062629 14.091065 7.070106	Beta-D-Galp-(1->4)-[beta-D-GalpA(-)-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-OMe is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the CH2OH of the galactose within the trisaccharide chain is replaced by anionic carboxylate and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a carbohydrate acid derivative anion. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
7314	-2.7234972 8.62888 3.4297247 -3.1129122 -3.0090802 -15.9596615 -1.221302 0.43446267 4.1981606 1.4433582 2.7783103 -7.495468 -6.0157223 5.3827405 1.2525446 -0.30816224 1.4280329 -4.792739 -19.093363 8.662825 -7.1089478 -10.762487 -5.688773 -5.976123 -6.6494565 2.8179638 2.3214443 4.9349527 -0.1888665 -6.5076804 2.0372572 -3.9902081 0.3377899 7.103865 11.532527 3.6073642 -3.9857101 7.383464 -0.9473279 2.990892 -7.970158 0.58916754 -2.8752449 -0.916455 -3.9660473 0.98526084 -0.35855025 5.6755514 -2.0746653 13.822177 6.85129 0.39079228 4.9769287 1.0835798 9.213906 0.5754708 0.393815 6.818262 -2.1280358 -2.8718703 0.5365623 -7.8881254 4.2365875 6.6140313 -4.5209827 0.5652058 5.1482544 2.4609153 -1.9984741 -3.265925 1.6417754 6.589312 -5.7972317 2.2421374 -2.623183 -3.1835139 -9.509559 6.7168155 -0.7662996 4.0516095 -6.8578377 -5.653788 -2.0312965 3.2819686 4.034894 -4.875814 5.8378553 4.5202684 8.703378 -1.1555389 -0.76939934 -3.9792473 -0.72131866 2.7450693 0.9746126 1.3546156 3.0681045 2.9059904 -2.8858309 -0.9087228 7.2617073 0.021610461 -8.775529 -4.1520896 4.2351117 -0.868076 -3.9352736 5.879762 0.15440038 1.5183469 -4.2460194 -1.3360505 -0.13098326 -1.8907427 8.375743 -5.811504 -4.335015 4.9680524 6.384311 6.113717 5.6895556 3.6165123 -10.070943 -1.8689909 2.6880677 -10.3653755 10.633596 9.632891 -8.635308 3.584516 2.344621 4.4289093 -8.1425905 8.488463 14.508691 0.65257454 0.9219155 -1.9316322 14.216422 5.2313175 -6.5972605 -0.11696103 2.3771234 4.879458 16.27787 -8.883504 -4.754085 9.340174 -6.6205087 1.7904447 5.3261304 1.6010592 -10.176187 3.4829175 1.8107319 4.802741 11.878575 7.1617627 12.455027 -3.5302143 -11.178477 0.9216159 -3.995306 -3.5938332 3.3612614 -1.4939291 19.44876 3.0968156 -4.479748 2.4133625 2.8406754 8.960565 5.427519 -2.826299 -3.8250875 1.3655887 12.641527 10.592035 -4.5342116 -6.254436 -5.594714 -1.0516927 -9.376165 2.6098228 2.8790066 -1.0755193 1.8958596 -4.1321363 4.6843596 1.7073692 6.132926 6.1559587 2.2032282 0.7842279 1.053134 5.084905 3.0647984 2.3192554 0.9200546 -0.89282775 0.020288676 2.169477 4.812424 7.276088 5.2223377 -1.2968708 -1.9446094 0.40611777 2.3927183 4.3733935 5.1177783 -2.2422836 -4.5616455 -0.51840633 -2.6340494 5.6193876 -4.081901 0.8892402 6.5343046 -4.871517 -2.5003314 -0.0785612 -0.16304705 7.2721066 -6.3723016 -4.7332215 -6.830066 3.9341235 -0.9372235 5.437986 1.707334 3.136549 -0.54898727 1.8610299 0.9397034 -3.091993 6.4765544 0.48510915 -9.7613125 -4.360482 -2.5785797 -1.7929649 0.103537604 -1.9753623 8.976432 1.499777 -2.643328 -4.4491234 -3.2424655 0.57781285 5.204663 3.4326835 -3.4276674 5.7064652 3.778977 2.2848544 1.8718961 -8.246342 -3.4897513 4.618593 -2.2018034 -5.184385 1.8231171 -0.76018363 1.0557661 -0.8326547 6.416275 1.4002259 7.3092637 -4.400911 1.5953044 -0.24574524 -3.0552623 0.5905584 12.573253 12.007419 -1.4556916 -6.2375097 2.759776 2.4821959 -0.6482816 -0.9575602 1.5554228 1.305552 10.255144 -4.361398 -4.5224147 -0.9764275 8.894162 3.5302181 4.8665857 -4.1795096 12.791967 -6.7848635 0.35915667 -11.388008 -3.5518064 -1.7628456 7.1192627 3.586568	Lactobionic acid is a disaccharide formed between beta-D-galactose and D-gluconic acid. It has a role as an antioxidant. It derives from a lactose. It is a conjugate acid of a lactobionate.
53356710	-2.7521012 5.8122153 3.5026038 -0.27087873 0.72530854 -17.517529 2.028858 -0.7271443 10.5153265 3.866263 -0.590683 -4.69747 -7.5353446 4.685976 3.7816615 -1.6227127 4.400619 -7.7226243 -20.280285 9.255529 -4.651026 -14.09407 -9.6657095 -4.783852 -7.577389 2.1845257 2.7661164 4.871943 1.5171727 -6.018652 1.8328133 -1.4839565 3.2340827 7.8509774 14.077878 1.1348426 -4.1756477 8.409344 2.8220565 0.64316356 -9.513257 3.76189 -1.0776534 1.3388935 -3.206098 0.29664394 -0.28162125 5.712321 -1.2045673 18.004267 6.3644185 -2.3008249 8.570698 1.222569 13.384496 0.22230981 -3.0379663 8.496222 -2.4383204 -1.9439628 4.465403 -6.3731027 1.6812776 4.425059 -5.728406 0.4613417 4.096507 3.5510724 -1.2342583 -6.726419 1.5613424 4.226889 -9.121444 3.4891093 0.2938763 -5.231242 -14.228342 9.245554 -0.9381458 1.7009411 -8.236179 -7.0451517 -4.893903 2.5701547 4.497801 -2.1433365 8.137032 2.2365417 6.9072857 -2.8636944 -1.2964586 -0.3790295 0.18377727 3.8861623 -1.3760153 -3.2869532 8.414808 2.5398567 -0.38352722 -3.1981668 7.9770207 -0.44622272 -12.092664 -0.716269 7.9563146 2.9648066 -1.1668825 1.8736503 1.9121376 4.3502665 -6.6711283 4.659981 2.9798687 -1.982728 12.3157835 -8.447317 -3.3784652 4.862815 8.819742 6.832834 7.771164 2.1749978 -9.815987 -3.6284885 5.3704557 -16.023691 13.742388 7.438698 -10.654059 7.7557883 0.063385844 4.883779 -10.843662 13.569562 18.433414 3.3033304 4.515455 -2.6536517 14.458909 11.655203 -6.0465946 0.12395858 3.2279313 3.9275541 19.134075 -6.9190106 -7.024159 13.852621 -10.860406 1.5955778 7.795208 3.025146 -8.983206 3.893345 0.28858566 4.723792 15.620548 8.16426 17.078577 -4.3215203 -15.95384 1.0527369 -7.6485868 -1.3697412 5.095903 -2.5385525 23.761301 6.897123 -9.139837 0.22647747 7.0527883 9.7075405 7.4859667 -1.773582 -2.4071786 0.81681323 12.203008 11.400011 -2.872544 -1.1672814 -8.750936 1.4946773 -9.038385 0.3749206 1.3500116 -2.94078 2.5824156 -7.1106434 2.3496327 -1.0813993 6.8036776 4.5593266 2.4843717 5.0569954 0.85266775 6.704564 1.728485 1.5980117 1.9822819 1.552204 -0.14186186 -1.682064 4.4807296 10.877142 3.9080217 -1.0427881 -1.3622355 0.1777792 -0.062051885 6.449244 2.3461246 -1.7293985 -6.1820164 -2.7358017 -4.2968283 7.596896 -2.6345282 0.23651484 4.796244 -5.3888125 -1.4797317 -0.2934805 -1.5379779 8.467896 -3.480579 -8.040956 -8.264466 2.477348 3.441598 3.7281 0.26460582 1.7389762 1.696367 1.6407659 -2.310881 1.1179405 9.084192 -0.43181366 -11.43793 -5.4012613 -3.0773613 -1.5788453 -1.3376265 -1.8755296 7.4730954 1.8535366 1.3086532 -6.058815 -2.3584864 -1.6958416 3.170474 3.3312511 -5.233431 5.3067565 5.567305 7.595414 0.33708924 -12.406346 -5.8342023 2.9383245 -5.8786907 -5.271617 1.89013 -0.63827217 1.4325509 -3.1957688 6.542481 4.4008646 8.259334 -1.655598 0.5005607 0.9875789 1.3756037 1.0814248 12.558052 12.680697 -1.2648215 -5.720703 6.4863915 5.8496084 0.10633218 -2.237974 2.233167 -0.13860722 8.389277 -7.747737 -4.6967564 -3.446256 10.187838 3.3643856 4.793342 -5.7690587 15.4875145 -1.4218298 3.537374 -13.252861 -1.9819783 -2.9422777 7.213277 3.9777708	Beta-D-Galp-(1->6)-D-GlcNAcp is an amino disaccharide consisting of N-acetyl-D-glucosamine having a beta-D-galactosyl residue attached at the 6-position. It is an amino disaccharide and a glucosamine oligosaccharide.
5312543	2.9714918 6.7192802 1.0596751 -5.700811 -1.9164133 -4.254606 -5.2224865 1.4465346 -8.978502 7.072999 10.433735 -5.7240076 4.580614 1.471573 1.701461 -3.803823 5.0617266 6.320325 -10.542423 1.9977293 -0.37695712 -1.1653751 0.9447218 -9.040145 -4.713726 5.3796625 1.6577828 11.129681 -4.5884495 -6.0666733 -0.10379357 -5.097116 -2.7412941 5.0168967 12.281238 7.1944914 -0.85346067 9.451688 -0.3504859 5.7159104 1.6396943 -8.301846 -1.7576659 -1.7567081 -8.60673 3.2063005 -0.38502848 2.049061 -2.8203835 4.244867 7.4885383 5.2417226 7.313948 6.164235 2.2727604 -5.7035165 -1.997428 0.7564918 0.8047877 -4.6052485 0.6018869 -9.071793 -1.0713521 11.90643 3.1431322 0.96919537 1.883466 -0.389378 5.04609 -8.79894 4.162873 -1.5502512 -3.8901675 1.6737273 -0.826519 2.6415424 -2.6839187 7.785757 4.4945893 1.7173928 -3.6565394 0.8082687 2.3439968 10.107235 1.8967645 -0.5062224 -1.7276007 -0.29201278 10.1961155 -8.476153 2.148416 3.669174 8.6968775 -2.546915 -1.9850508 -1.2055222 -0.7153469 1.0097866 2.2120945 3.90585 3.7444546 1.1422527 -5.5748463 -1.02657 -7.4733186 5.8790064 -0.8009349 0.7273637 4.7991667 6.9179077 -4.526712 2.0634313 -11.02306 -4.971262 -1.6891704 1.8222327 -6.553906 7.227382 5.768403 9.177959 12.638968 0.7670556 3.2389152 0.96347505 8.480513 -17.81672 8.385782 12.852478 -4.940388 9.832209 9.657338 -7.726189 -4.1651926 2.0039537 7.6929135 -4.233944 3.6537302 0.53352404 11.943573 4.0422716 -3.497836 0.5227519 2.8626428 4.6006584 8.2054825 -15.1001215 -4.28893 9.203834 -8.641659 -1.1869702 -1.29982 -2.6218746 -10.40616 2.7562728 -2.3028898 1.7214298 0.82273364 8.464155 14.139305 -3.1847146 -11.112776 5.7088118 -1.7957814 -5.0097804 8.71848 0.89168084 2.3479326 10.181904 -3.7531195 5.5906067 1.0584582 6.583881 -0.058342393 3.6739237 -0.5433043 1.890203 11.5600395 2.9176488 -7.0997443 -5.087476 0.6427055 2.4114501 -4.1906343 0.19084337 7.5596013 2.9018462 -4.2314415 -1.4680581 4.125147 6.937498 1.7609237 10.711056 0.510229 -2.065295 2.4701326 5.3159637 6.211101 4.3003206 6.06053 2.6734173 -1.2489077 2.1014183 2.3356712 0.39232635 2.584521 -5.6861663 0.9807291 -4.390376 2.9693475 -2.237564 -3.862014 3.4025311 6.9167266 -9.861885 4.6800976 -4.3599377 0.023950472 -6.6960115 6.679297 -4.213953 -3.806738 9.725613 -6.2914786 4.4607987 -15.994342 4.775438 -7.447937 -0.94339556 -4.9004645 5.2308226 4.6043324 1.3011359 -1.3390731 -5.179029 2.4194446 0.62687117 9.851488 -2.8224506 -7.4732914 -5.7328267 -3.0811956 -1.5538943 1.5779898 -1.8102568 -0.4708032 4.1318207 -1.4714892 0.021442536 -4.5649047 11.767737 8.7488 0.7830134 -1.7213534 2.199607 4.1915965 -5.2689886 9.890602 -3.1298938 -8.563849 -5.9162965 3.9822333 -5.1739593 -4.543418 -3.5580902 1.945918 1.8907667 6.182573 -4.371827 8.022921 -2.8169446 -5.487397 -2.3435695 0.36224115 2.6850097 -2.342946 12.530389 -1.4251282 1.4761677 7.1318393 -5.264085 -7.3141394 6.269402 -2.434716 1.0767812 6.9462423 7.2598786 1.109405 -4.510249 7.150041 7.869578 4.9663777 1.191493 4.6854925 -1.1560094 3.9691858 -1.2313738 3.3737411 1.2184205 1.3470368 2.1862972	(5Z,11Z,14Z,17Z)-icosatetraenoic acid is an icosatetraenoic acid in which the four double bonds have Z configuration and are located at positions 5, 11, 14 and 17. It has a role as a plant metabolite. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-icosatetraenoate.
86289308	-1.718582 2.5041022 -1.2717389 -3.861993 0.52193415 -8.426162 -3.8283625 3.0311244 -2.4063373 1.4716738 5.9465327 -6.911873 1.8781986 6.46893 5.590666 -0.39841783 3.599428 0.33447737 -8.485168 3.3466864 -3.2086802 -5.495234 1.7237709 -6.5868073 2.3564827 -0.59007263 0.12880586 5.807416 -2.7789721 -2.999044 -2.01591 -2.5836768 3.324146 3.1476054 -1.2596127 4.228854 1.6554914 2.0404732 0.50694084 0.441843 -2.882268 0.78341573 -0.16472636 -5.7532396 1.0542377 -0.58636874 6.5922112 -2.6958315 0.17202044 5.6533904 5.683322 0.38276407 2.1535015 3.3979483 -1.5943985 0.9979803 -6.609124 -4.450812 -2.3768792 0.042113014 -2.2931316 -1.956264 -1.012455 -0.8820532 -0.6946116 -0.21492341 1.0261197 0.92645776 -2.160604 3.9010398 3.729677 0.7966495 -1.4136041 0.53853196 -3.500375 -4.333663 -5.9435916 6.1367164 7.039044 6.253706 2.4430459 -4.7784433 -0.8331694 -0.47367015 0.19482718 -1.8749369 -0.010830853 -1.3997115 7.0097923 -1.551531 -1.2448546 -4.9627585 -0.9965597 0.5232653 0.97063667 1.2984722 1.8007314 -0.03777681 -7.024756 0.057105497 0.14130795 -5.8396277 -6.6138577 -2.6110764 3.529996 -0.014330491 -0.9478885 -3.4901 1.8685807 -1.1889955 -2.51143 -2.6380405 -2.1700804 -0.4761775 5.996214 -3.3970268 3.0398338 -0.9703114 1.0904121 6.1668253 2.9554763 -1.380647 -4.2773857 -2.9000127 6.9147134 -4.832292 3.400167 5.8890376 -1.4440955 0.69822544 3.156216 0.46395227 -7.8620257 -0.82812303 7.365384 5.2950497 -2.1495907 -4.778431 4.0250106 5.314178 -2.893709 -1.2401582 -2.5067823 3.5487924 8.86864 -6.8128734 -1.3144134 0.3541979 -4.710951 1.563915 7.8223248 -2.9796894 -12.185454 1.750401 -2.2409253 1.9374943 5.5204196 -0.101937495 -0.63725436 -6.486101 -2.0674205 -0.68254656 -0.6491721 -2.2796533 6.897854 -3.7067547 9.107919 3.046739 -2.898217 -4.641835 -0.74865586 0.42135188 6.294031 -1.5770066 2.156275 -1.7995614 4.031156 1.0693226 -3.1577709 1.8675258 5.5065813 -1.8729199 -7.9448957 -2.6245944 2.6910024 -1.7330707 -6.3933306 3.0285175 -1.4971932 2.5682914 5.5079026 -0.72837824 0.33915576 0.6843827 -7.5300956 -1.1706228 4.801628 -1.9807979 -1.6600263 -2.1199198 0.26645446 -8.10256 1.8641984 2.6781762 -1.6725702 -1.1598749 0.79442227 -1.7662673 4.993511 3.0736217 -0.8240975 6.088622 0.8639083 -0.5824567 4.611387 -0.14441773 -1.9039427 3.0195403 0.32259417 -2.7566268 1.8976822 -5.524767 -5.9839554 -1.4876096 -6.162206 0.050020177 5.555269 -2.4111102 0.50542724 -4.505175 3.344192 8.074307 1.9147261 -1.7883654 -2.9869833 0.013813056 -3.266373 0.7730679 1.6229004 -2.2266903 1.0772234 -3.3139207 -3.8397293 0.46601635 0.8533742 -2.7461598 2.5809755 0.9423774 -2.0829887 2.2888255 1.9255427 6.318385 1.9560703 0.9090571 -4.374902 -1.030336 2.233073 -3.5266697 1.1909463 -5.527959 0.2979695 -4.8714976 -4.253599 2.858499 -6.805271 -0.1665014 -0.7147362 1.4995522 0.55600137 3.336951 2.5135894 -1.8236908 1.2437662 10.020414 6.9541917 -2.9836712 3.3948936 4.865246 0.8024152 -0.31508756 -6.5147834 -5.239919 -3.6113713 4.5973153 4.6673403 -4.4240327 3.963929 -0.03727051 4.7030454 0.59602064 1.9684223 1.2927953 4.235886 -2.08057 1.7380373 -4.0082827 3.146746 -1.895032 2.873911 3.309649	2,3',4,6-tetrahydroxybenzophenone(1-) is a phenolate anion that is the conjugate base of 2,3',4,6-tetrahydroxybenzophenone, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3. It is a conjugate base of a 2,3',4,6-tetrahydroxybenzophenone.
9856673	-2.6763468 3.5598364 -0.9020293 -4.8151655 0.9575109 -7.656146 -2.0616648 3.5358133 -2.3120267 -0.05511443 2.0238345 -6.101878 1.7826602 0.59650034 -0.12726754 -2.0535607 -1.255353 0.733012 -8.601225 4.779107 -6.092267 -3.9843442 -2.0978937 -5.122989 -2.2670045 1.633953 1.0674073 2.7190588 -3.8927064 -5.441538 -0.07419236 -2.3606393 2.5208533 3.8005424 1.2978495 3.4861603 0.5448812 3.876573 1.7862581 6.043268 -3.034711 0.18631873 -1.5980504 -0.4206859 -7.181655 -0.26342717 1.3128989 1.388576 -2.1880944 3.8499682 3.8741636 2.1088796 1.2938483 3.4124196 2.8737235 -0.99745846 1.7489971 -0.13568078 -1.8213589 -2.545696 -1.5424354 -3.7283912 5.3884096 3.9863863 -5.4119325 3.2390685 2.364368 1.88836 0.33287713 0.9048619 0.8112594 5.0860276 -4.747931 -1.1584358 -3.3067088 0.80279034 -4.2885146 -0.68996 1.3972363 6.227107 -3.6537035 -2.5404866 -0.094386816 4.4853253 2.568135 -2.4082732 2.0272365 3.3103287 3.3548837 0.28018564 -2.641538 -0.20896713 -1.4867857 2.7521157 -0.9951004 1.3104831 -0.03035283 -0.16734335 -5.085794 -0.5843452 1.0329951 1.2505815 -3.6811135 -4.7133174 0.50390893 -3.467657 -0.49461785 -0.52668256 -1.2309455 3.334027 -2.4570568 -4.818181 -4.016816 0.061030924 1.8013725 -2.222888 4.303117 4.409398 3.6241639 4.500125 1.6960061 -0.8496761 -6.0923157 -0.98371035 3.8635533 -4.2567706 7.6172924 7.245743 0.7236029 0.87336624 7.5208316 1.4414939 -5.5972543 3.8697639 7.1832533 0.29205334 -1.6466476 -3.0344672 10.571449 2.2907948 -0.519044 -1.155201 2.0729203 5.7342725 8.484574 -9.17937 -1.1486282 3.4407847 -6.1948137 1.360623 3.559712 0.11066805 -7.690087 0.3176249 -0.59214044 0.686413 7.296555 2.7216434 4.914506 -3.596467 -5.312972 1.9153026 -3.1752245 -4.937542 1.6747624 -8.517948 9.467353 2.3173215 -2.1149135 -0.14862609 -2.9183831 1.9071438 4.5450735 -0.52202225 0.5259283 -2.3667636 8.826646 5.0441723 -5.158886 -7.464692 5.267535 -3.3451815 -4.6001496 0.6221808 7.552477 1.0867333 -4.517835 1.4099352 2.4995613 2.951276 10.90492 5.4634557 2.0159335 -4.1532826 -3.430839 1.0962278 1.9535459 0.6241651 0.9332842 -4.0293984 -2.6096425 -5.077975 2.3497133 2.4903882 -1.5985961 0.8667817 4.1278234 1.9786904 6.140036 5.2540016 2.5778604 3.3473783 1.8774449 1.3104233 4.6082067 2.0627484 -5.406194 1.2275982 2.8868282 -0.17161863 -0.0013260096 -0.29302126 -5.0466714 2.2318454 -8.030345 0.13093582 -1.5513731 0.23545668 -3.4642606 1.4170024 -1.3363888 4.134042 -3.9454885 -3.1235597 2.0562115 2.4262235 3.0469074 0.55256915 -0.21866876 0.749803 2.9124749 -1.1431959 -2.5737264 -0.5670865 2.762672 -4.363639 0.5757593 -0.11812931 -3.8430846 1.1310476 6.081482 3.5939775 -1.3506649 2.7589207 -4.465298 1.647622 6.652455 -5.976061 1.52652 -0.9474555 -0.17157331 -4.7821836 -1.3348997 0.5082506 -0.9764093 0.31191957 2.99896 1.5989354 4.3178506 -1.9141518 -1.9689479 1.4584192 3.021524 6.007765 7.0564537 -3.3383934 0.27495307 0.17304085 -3.762628 -2.4301515 -3.7078226 -1.6712216 -0.83382297 3.1176245 5.743572 -3.2466607 1.6167858 0.4361796 2.6723123 -3.1864228 8.842976 -1.3576264 3.5939026 -3.9114895 -1.799582 -4.15951 0.4695229 0.00021063164 4.5291214 2.4239297	Asp-His is a dipeptide composed of L-aspartic acid and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-histidine.
134160280	-3.6235702 9.213631 4.2963276 -2.0651534 2.8994627 -24.530207 1.556972 0.52556133 13.349715 5.904821 -0.41154155 -7.27287 -12.935229 7.631573 5.24712 -3.102288 6.4144316 -9.716176 -31.775919 13.404524 -8.499567 -19.85955 -14.043954 -8.759709 -11.479125 4.6827908 2.082265 9.280392 0.9663554 -8.656645 3.600246 -3.0569286 3.3836896 11.943416 22.515512 1.1160424 -7.8997927 16.145859 1.5726771 1.3787465 -13.565977 2.5690062 -2.9061275 0.98164344 -6.207476 -0.90741867 -2.2001116 9.365296 -0.54154074 27.704943 9.162134 -3.4390028 13.31004 1.6356137 19.335392 -1.0517383 -3.6829138 11.390926 -4.057681 -4.025237 3.6296442 -10.189392 2.9023628 9.081552 -6.38219 0.30487517 5.2886996 4.7609553 -0.6553154 -8.90804 0.63864815 5.694116 -14.666587 6.855685 -0.99272346 -7.9380183 -21.491028 15.488249 -0.5226757 4.564546 -14.84916 -8.885735 -6.427543 5.631814 7.660267 -3.428144 11.345314 3.7374513 13.497808 -5.609763 -2.234781 1.586407 -0.09749858 3.9169617 -3.3027556 -6.5169826 9.948842 2.9724162 2.4363518 -1.9150712 13.433556 0.15510133 -16.707018 -0.72820693 9.809814 6.1502447 -0.6700182 0.8832513 2.6134746 9.032635 -11.038539 8.612615 2.3554862 -2.4495935 18.894548 -12.543739 -4.647776 7.2018733 13.323784 11.627409 13.614595 5.582543 -16.089731 -4.213794 8.091111 -27.828537 22.376524 11.58029 -15.319247 11.653839 3.0385683 2.5493715 -15.861916 22.125437 27.179712 5.4019203 6.6541743 -3.358736 22.39522 17.140984 -11.793887 0.20474744 4.0908318 6.4112844 28.807005 -12.654389 -11.535751 23.892536 -18.937696 3.303425 12.168917 5.8015857 -11.6405115 5.8745375 -2.523383 8.434015 24.622726 14.458718 27.222387 -6.096387 -24.468103 1.5237366 -12.3499155 -2.4117281 9.330661 -2.9608374 35.406864 11.860669 -14.088167 1.6879375 11.48094 15.835728 9.362843 -3.2265444 -4.1352677 -0.67599905 18.966457 16.611353 -7.81013 -6.9212904 -12.757939 2.7678587 -13.103256 -0.48210406 3.6355543 -3.0626993 3.0737765 -9.411248 5.423828 0.87428236 9.846824 9.626373 2.3916059 7.726033 0.5012332 8.764329 1.5665336 3.21976 4.462149 3.006301 -1.3867496 -2.6973693 8.068583 18.010416 6.6496677 -3.0848675 -3.7815385 1.503164 -1.5293067 9.650048 0.8713882 -4.096119 -8.328514 -7.8705664 -6.4910903 10.772446 -4.0219383 0.019825697 6.471896 -7.457626 -3.090023 0.059239395 -1.5028636 12.349183 -9.638806 -11.850168 -13.659488 3.5226407 4.215701 7.409208 -0.596222 3.7868056 1.4065257 0.68673116 -3.0122917 2.7339063 16.140064 -0.57296634 -17.630795 -7.258323 -3.5956666 -1.9228406 0.25686455 -3.3632605 11.824769 3.3456993 3.004208 -9.194924 -3.2631955 -1.55197 5.8647766 3.7071717 -7.3725286 8.236302 7.9793477 9.35514 1.6244555 -21.025105 -8.545208 3.9203405 -8.353257 -8.536082 2.481098 -3.1753159 5.3182406 -5.4386725 9.212811 5.5185227 13.703817 -3.3479476 -0.9668408 0.05031442 2.5940068 1.1049852 19.108759 19.128492 -3.3042364 -9.967686 9.817595 7.52431 -0.65902966 -5.3553343 2.1920311 -0.55450046 14.364679 -10.903854 -6.6355176 -4.676011 16.033672 4.832173 7.7098393 -7.0738688 22.563978 -2.569604 6.517332 -20.27258 -2.2341356 -4.6136765 10.280035 6.177025	Beta-D-Glcp-(1->3)-[alpha-L-Rhap-(1->4)]-beta-D-GalpNAcO[CH2]5NH2 is a branched trisaccharide derivative consisting of a disaccharide unit of beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a trisaccharide derivative and a glycoside.
9798973	0.6083465 10.18022 -4.3063803 -4.2862606 3.6237206 -6.3508587 -14.003218 5.7228713 -3.0743427 6.029546 7.6488023 -9.06137 -0.34803945 14.037137 4.3023486 -3.1876538 5.28384 1.3605304 -13.384886 5.742963 -8.379703 0.36083886 -4.3901734 -6.6485424 -3.8055186 -1.4328113 -1.8608795 9.0609 -0.5488725 -4.6801643 1.1532815 3.7565193 4.0723977 5.6250257 2.8535213 2.470868 6.122098 3.586935 1.3216615 -4.1459756 -4.3872714 2.0693133 3.7791238 -3.1113012 -5.3314962 -3.941958 9.725147 -5.44474 0.35181513 1.5111676 7.033676 0.21846491 4.5000505 4.4345436 -3.63517 0.04906093 -1.6210626 -6.605825 -7.248226 -3.2499006 -0.3438051 -1.098132 0.15041083 3.055807 -3.3007448 0.11877249 -2.3697116 0.405853 -1.2412367 6.432629 -2.3761966 2.026936 -4.005873 -1.6516688 -2.6693747 0.93494415 -3.5284436 9.543297 9.430817 7.867236 2.717422 -3.961862 3.520685 2.986839 -3.382532 -0.7973658 4.5758 -2.3921232 10.7249775 -6.33301 -4.3636594 -9.912133 -0.35462913 -1.8362327 -0.63587976 2.0133526 -1.3182629 -0.48911044 -6.4806166 1.3610644 -2.4896877 -5.9576864 -7.564411 -2.3746867 5.5712686 1.7504617 2.4124074 -2.4874341 -0.68439174 4.295611 -4.347255 -2.983827 -3.7488604 -6.1547275 10.586503 -7.802293 4.1656585 3.7331648 5.9472733 8.823695 5.1342425 -3.4742072 -11.459571 0.08905727 11.000393 -6.5815573 11.951088 5.326549 0.7584574 4.214996 7.7458215 1.5428976 -12.831821 4.24483 14.308403 4.7386084 -0.75274956 -6.3440213 4.097987 9.504303 -2.5146875 -0.6891726 1.3186446 8.0173435 8.994901 -7.961656 -4.491019 5.638925 -13.005775 2.670423 11.349722 -4.676411 -14.711641 2.5947125 -3.5086133 -2.652469 6.704026 3.1721845 2.6813283 -10.817362 -0.03446471 -2.4299908 -9.513914 -3.7762573 2.1808708 -8.718422 14.630867 2.2403781 0.57500166 -2.8773766 -2.9428515 -7.685942 12.282846 -3.8094885 5.8322 -5.484625 1.8938619 -2.5893903 -2.6547692 2.6507308 9.039741 -1.1668928 -0.97164893 -4.147646 10.142929 -0.98885274 -6.3227754 3.6639864 -1.7398291 -0.83370566 14.882417 -2.928089 -2.2951746 -5.1300316 -6.1405945 -3.064882 -1.1788012 -4.7098403 -0.5113683 -0.54349875 7.393419 -9.812541 2.7168663 3.7169485 0.40727508 6.2369 0.23747453 -3.7301831 10.925868 5.5141735 -1.2930667 11.772063 5.521859 9.175519 7.6712494 6.3696523 -0.43422666 5.310848 -5.3877993 -2.6674156 4.785061 -18.525959 -8.379171 -3.9533384 -8.665231 -1.9508593 8.174912 -8.021762 3.8971417 -5.330625 -1.4028226 9.512349 3.632127 -3.9642963 -1.3433864 4.657117 -0.746366 2.304697 5.684769 -0.4354085 1.0553842 -10.995372 -7.826752 2.063283 -0.8267304 -1.945779 6.897516 2.3416588 -4.5787325 0.47999293 4.3681545 6.018297 8.747449 -1.5481825 -6.519948 3.1490889 5.092631 -10.054798 1.004338 -8.9674835 -3.2955902 -2.6817873 -7.899555 7.3032303 -8.665879 -2.3930488 -4.599368 1.5577531 0.3364036 6.404885 2.5884728 0.7462831 3.4327965 9.283533 16.348011 -8.09105 4.475538 2.074575 -2.7289968 -2.468651 -6.304242 -8.638686 -3.992746 6.828151 2.8258305 -5.871999 3.5419533 -4.2295966 2.998895 -4.366923 2.8772461 2.2341418 8.66767 -3.7029603 2.567175 -7.0472918 2.1601539 4.542103 -1.2600865 4.2309346	BAY 41-2272 is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl group at position 1 and by a 4-amino-5-cyclopropylpyrimidin-2-yl group at position 3. It is an activator of soluble guanylate cyclase. It has a role as a soluble guanylate cyclase activator, a platelet aggregation inhibitor, a vasodilator agent and an antihypertensive agent. It is a pyrazolopyridine, a member of monofluorobenzenes, an aminopyrimidine and a member of cyclopropanes.
23649245	-2.4585006 8.304001 -3.4810593 -6.9956536 2.5517418 -10.43398 -11.634924 5.252776 -9.272148 3.5928829 9.9734535 -8.261089 0.63415176 8.130189 6.0657964 -6.4285855 1.9551413 0.5480117 -12.868851 7.1038995 -9.116231 -2.1849084 0.6445885 -9.388575 0.6939174 -3.0282137 -0.2554719 7.9873505 -4.7085853 -7.4103227 -2.5904996 -3.1275692 1.7542068 6.3071446 -0.295272 8.933384 3.4753754 4.1939855 0.48975128 1.0387558 -3.7456698 3.937765 2.9768734 -3.1421986 -5.8627405 -3.6236944 11.962989 -5.47027 -2.29544 6.5715127 10.118825 2.7536697 5.340385 5.2591357 -4.7385178 -1.6494187 -3.2816248 -5.6405177 -9.111618 -1.3721745 0.77383584 -0.3092065 1.7333226 3.117604 -3.9246943 5.5858903 -1.5502751 1.1384037 -2.7027857 5.2370777 -0.58933794 4.1271577 -6.0441794 0.12678048 -4.8507304 -0.6982646 -6.6271553 9.637073 8.344674 13.431109 2.2696378 -4.9471908 1.6091163 3.8616931 -3.69985 -2.7622569 1.502615 -2.940658 12.199984 -0.8871903 -2.9016058 -10.195039 -3.0198014 3.7771606 1.5679563 3.4617455 1.1010865 -1.1271262 -10.085576 2.2862315 -5.880376 -4.1832876 -8.023921 -3.1881273 4.4687037 -0.22274242 -0.36473 -6.7861953 1.3353366 2.874254 -7.559725 -7.6578584 -8.114774 -4.214074 8.462614 -5.730646 6.784121 5.868856 -0.35635296 11.30817 3.5922601 -3.0364087 -8.231941 -3.0534346 14.595285 -8.858122 10.098298 7.9320126 1.2863811 1.4829446 11.742831 0.6659816 -11.871027 6.8623915 8.134467 2.467087 -4.370459 -10.286929 1.5247749 7.1048384 -4.850621 -2.1222882 -2.1374488 6.1113358 15.895339 -8.9694605 -2.8247044 2.9054384 -9.478202 1.4441807 14.410678 -8.883016 -15.504493 3.0622 -2.5442207 -2.6019702 4.0446973 -1.2884378 2.4161866 -13.178176 -2.4486785 -2.6118767 -8.886349 -3.6742144 7.9070044 -5.289159 15.133355 5.6849155 -5.6556716 -5.463154 -0.54103655 -2.3070292 10.137356 -0.08763093 4.425694 -5.5441656 8.316474 2.0613139 -9.91429 -4.5424943 12.666816 1.6965514 -5.5224457 0.701784 6.356877 3.1133575 -10.365758 6.3665595 -2.7844093 1.3869493 12.203474 -1.8631042 -0.9075349 -4.527679 -7.4180074 -6.3341126 5.8479347 0.79241437 -1.4971064 -2.004126 1.2770756 -16.48707 3.2382636 6.186352 -0.26982218 3.7249618 2.7506256 -1.3549117 11.11052 6.736118 -2.777533 11.544159 2.778786 5.3768764 8.492732 4.4675565 -5.540207 3.8747888 -3.601245 -4.100514 1.9350567 -12.106051 -10.66471 -4.8551416 -12.349302 1.353584 10.97483 -3.1441216 1.6487215 -2.360936 1.0754107 14.713991 2.0447347 -3.7511587 -2.0580516 1.5300488 -2.2680855 0.47624686 1.5199832 -0.73830354 1.5174307 -6.9063506 -4.732969 -0.6446507 -1.9291892 -3.1730494 7.652386 -1.3726468 -8.413497 4.488028 2.687588 9.170224 8.566117 -2.4631457 -8.814421 -0.6424267 7.397777 -5.0507092 3.0579615 -10.103765 -1.0425297 -4.292162 -8.674296 6.456269 -7.5072575 -2.176995 -4.3512855 4.1228585 2.8724828 7.924596 4.5305657 -4.0753565 3.2068038 13.152715 16.286057 -8.569274 4.708204 7.240003 1.8417199 -2.0704556 -10.874468 -10.504768 -5.7101693 13.399912 7.6804895 -3.1846342 9.510652 -1.0934254 6.986313 -2.9195206 6.790766 0.5804436 9.226816 -5.887342 1.3269646 -7.9267793 0.9138946 3.3641036 0.38777584 6.022692	Pavinetant is a member of the class of quinolines that is the amide obtained by formal condensation of the carboxy group of 3-[(methanesulfonyl)amino]-2-phenylquinoline-4-carboxylic acid with the amino group of (1S)-1-phenylpropan-1-amine. A neurokinin-3 receptor antagonist that has been trialled as a potential drug for treatment of schizophrenia and menopausal symptoms. It has a role as a neurokinin-3 receptor antagonist and an antipsychotic agent. It is a member of quinolines, a secondary carboxamide, a sulfonamide and an aromatic amide.
1549427	-0.27289 2.2499008 -0.76683533 -5.2313285 0.10081101 -4.9866853 -0.60668415 3.2102358 -2.3935828 1.3004779 1.9852971 -3.8397725 1.2642832 -3.8191626 -0.9485896 -3.6847188 -0.10091701 -0.9284595 -5.389942 3.702924 -4.5060635 -5.2179685 -2.2687533 -5.664425 -1.6361136 2.4836438 4.1955175 2.0345984 -2.642674 -5.589818 -0.32000697 -2.2200003 0.46041122 4.9886346 1.8982702 4.0080023 0.19020201 5.0022454 0.27902862 6.5859313 -3.2564054 0.08941567 -0.7903341 -0.59472775 -5.928579 0.15419993 0.20354953 0.6954081 -1.7185054 3.5512908 3.8580132 2.1212873 1.0306106 3.0566452 2.855702 -0.70163405 3.4925287 0.68517184 -0.3374871 -3.0818195 0.1538094 -2.2769845 4.581708 2.7898881 -3.0592484 1.9404552 3.1867115 1.7985528 -0.28679222 1.2021527 1.445558 3.6625736 -5.028748 0.74024117 -2.3610008 -0.9723518 -2.900709 -0.8866729 0.6718365 3.7119138 -4.543562 -4.0871134 -2.576585 3.9039884 3.2545044 -3.1103933 -1.4846983 2.6650648 3.1618118 -0.45808673 -1.570366 0.3856129 -0.35815585 4.4510593 0.2772104 1.1001348 1.3799715 -1.4388214 -2.0146427 0.752809 2.3117676 0.94952613 -2.5427153 -1.8470926 -0.18651456 -2.1257045 -2.5014107 -0.86683136 -1.2122949 2.9912097 -3.5046315 -1.9688742 -3.7596488 0.49177477 1.4241369 -1.6425544 1.4870386 2.8960164 -0.63879144 3.8316307 2.0734198 -1.2350702 -2.3650475 -0.2941935 1.1541607 -3.7570157 5.1487904 4.5140705 -0.90431666 2.327862 5.7111855 0.6507199 -2.8125627 3.4526248 3.8371575 -1.4874547 -1.5467234 0.05861084 8.801688 0.5191427 -0.29125255 -2.3091118 0.8528398 3.6531713 4.977919 -6.842378 -1.5569906 3.6763725 -3.7654424 -0.030026432 2.2479208 -1.340581 -2.3656485 1.9036998 -0.58089674 -0.02493053 5.1650686 3.413248 3.9494882 -2.430363 -6.1309905 -0.17847358 -2.3307803 -3.377677 1.5282685 -4.6150103 6.1214848 2.4824893 -3.9426386 -0.104130544 -2.1453607 2.0874505 2.3660374 1.4664762 0.07950643 -1.6725339 6.3808546 5.439369 -5.476837 -5.9180126 4.2001944 -1.4077702 -3.231119 2.3447125 3.8390245 2.5266922 -2.043766 0.40317416 1.566917 3.3448346 4.551991 3.3932037 1.2248646 -2.4851289 -1.7769186 0.30238825 3.2648497 2.5314434 1.25638 -1.6860118 -3.8990588 -1.6359413 1.4919543 3.5431993 -2.0599751 -1.4749955 2.9053087 2.3973033 2.6833715 2.6685865 1.339878 0.5380859 0.14669742 -0.98479354 2.3528748 1.6832864 -5.0429544 -0.69544005 2.1377451 0.73264825 0.1516364 3.7025611 -3.2155797 2.526089 -4.627516 1.0307229 -1.1594648 3.2606597 -4.406131 2.0544345 -0.4771964 1.799034 -5.774304 -3.252122 1.8153238 1.6328326 2.7898145 -0.3054974 -0.42215356 0.06830709 2.3662794 1.283464 -0.573941 0.25148994 1.3350174 -2.8344107 -0.44654906 -0.937989 -2.8076277 0.90270317 6.0479364 1.6658058 -0.8561629 1.2791271 -2.593941 0.035989836 4.5545955 -1.7432836 1.3254786 -1.0203347 0.87676185 -4.915485 -0.9337711 0.029400738 0.6115445 0.6352972 2.4257784 2.760724 3.6168594 -2.7611923 -1.8102446 0.7392549 3.0927012 3.0370264 4.037229 -1.8314269 -1.6375948 -0.31143796 -1.6501126 -0.66452 -3.6412668 0.7925045 0.85753644 0.673379 4.1983695 -0.72102755 0.30715334 1.467257 2.807379 -2.501388 7.416256 -2.745156 4.01766 -1.3492739 -1.6961266 -6.1262693 0.8779328 1.1190138 3.5905054 2.8226	D-Ala-Gly-Gly is a tripeptide composed of one D-alanine and two glycine residues joined in sequence. It has a role as a metabolite.
49867889	-0.28594556 11.9266815 -0.5735878 -6.10158 -0.02524997 -16.020658 -4.9345517 6.703792 6.369153 3.2012246 8.778705 -15.174527 -2.2787077 17.612663 1.561974 -6.4907637 6.889194 -1.4555367 -22.586605 12.242989 -8.560032 -7.717798 -11.877756 -6.285464 -10.947374 -1.2682025 0.7459469 9.745071 -2.9073591 -9.649359 2.4398005 0.18493894 3.2959337 9.797211 12.256837 4.237931 1.4813142 7.616163 2.8794544 -0.6684374 -4.436348 4.195727 -3.7148058 -4.3284464 -9.786285 -0.8097135 5.4155993 -0.8191389 2.143658 7.262948 11.687381 -3.02312 4.84998 8.01127 8.762591 -2.402116 -0.35941452 -4.1533537 -8.6313505 -6.2876444 0.87583035 -6.820387 4.6177506 9.382701 -6.8433285 1.7418712 1.6824192 5.427021 2.5207741 1.8748679 0.3568466 2.8967144 -11.450331 2.5910578 -3.085256 -0.6935595 -12.640652 10.717647 4.9260855 9.9828005 -6.725563 -8.483814 -0.8266132 7.6043515 1.1582547 -1.7697107 7.4427667 3.557298 11.175186 -7.604721 -5.9588003 -1.2084996 4.5342884 1.2634196 -2.7475395 3.4918091 7.021474 0.6226685 0.47163206 0.2589021 3.4718158 -1.4005581 -12.989255 -1.9950995 3.034178 -1.0672827 4.8651757 -3.6442518 -0.087010905 11.891984 -6.8982215 -2.491453 -6.333334 -3.0057814 11.803311 -5.5535803 1.0413114 2.8395612 10.185902 7.6385326 10.889067 -1.0328262 -15.294104 -0.5100586 8.711605 -14.587383 20.718376 9.304646 -2.7147284 10.558294 8.493377 3.045286 -15.545415 13.698694 21.185627 2.189196 6.203741 0.5981474 17.000624 13.030105 -2.770544 -2.8844957 0.6090317 6.692749 18.735634 -10.578526 -7.136512 15.915818 -13.375305 2.349623 11.426264 -0.007064427 -20.4365 3.1757617 -4.2122025 2.660661 13.237202 11.132676 13.899158 -8.387813 -12.702636 -0.007942529 -16.121407 -6.1725264 4.701941 -12.213941 26.074862 9.262433 -9.673422 -1.3985416 4.7216973 5.378986 11.721895 -2.0751348 1.0935682 -3.8934817 12.984901 8.872163 -1.5242068 -1.5091751 3.1108093 -0.85217077 -3.634484 -1.3225288 9.3160925 -4.6013427 -3.8066828 1.586927 1.616193 -0.29106587 12.684213 4.0668883 1.9167621 -4.7927885 -2.1969495 3.560137 -0.06327471 -4.4685984 -0.55488276 0.44609344 -0.32562774 -5.4340878 5.0360765 9.394697 1.9518486 4.1177826 4.1392994 -2.462606 9.605898 9.451985 3.449501 3.042171 -0.92936707 5.489807 -0.35102633 8.86109 -2.0703619 6.9116516 3.2296758 -2.1052375 -0.9575217 -12.85259 -6.145399 2.868208 -11.353918 -5.940214 -0.5687809 -3.3454523 0.18793914 -3.734752 1.7559938 7.4026456 -3.4906106 -2.7943285 -0.7531903 1.418752 8.185542 -0.33095667 -2.6067061 -0.86681235 1.8579919 -6.874241 -6.354212 -3.0025563 5.8519354 -2.4239223 2.1081724 -3.3600826 -5.106814 -1.7249653 7.265113 6.7489095 4.998239 0.6312742 -1.3766541 5.874436 1.3890331 -12.30126 -2.3576074 -3.6554856 -2.5229893 -6.4454265 -5.1387935 4.278019 -0.16752598 -0.33173284 1.894867 3.6428335 3.261366 0.672474 1.919755 0.52622133 6.960246 2.34441 16.286697 1.0672364 3.283027 -4.7681627 -0.8493398 -0.19807032 -5.0269723 -4.683657 -7.550427 4.31374 8.628246 -6.559932 1.2686067 -4.5534616 5.859292 -3.4772072 7.1101613 -2.9725935 14.86567 -8.351447 0.8071008 -11.117248 -3.7357588 2.8184938 3.0302622 6.574039	Wybutosine 5'-monophosphate is a ribonucleotide that is the 5'-monophosphate derivative of wybutosine. It is a ribonucleotide, a methyl ester, a carbamate ester and an organic heterotricyclic compound. It derives from a guanosine 5'-monophosphate.
52925990	6.354118 14.422756 3.8513756 -12.89006 2.035677 -13.083933 -6.0579696 11.365089 -8.622316 8.255307 14.5458145 -14.195602 5.0893593 -4.2429714 -2.6244361 -8.038035 1.7366393 11.82721 -22.278479 2.5469868 -9.801794 -7.1957026 -0.8368942 -22.359955 -8.331917 11.774669 0.5535081 18.283926 -12.334071 -13.24056 1.1650548 -8.731256 -2.742445 12.174728 17.81868 11.732486 -6.9054036 24.784023 -2.3919759 11.815378 -4.345141 -13.02327 -3.9782233 -8.49799 -21.073261 2.1674333 -2.7186804 6.630722 -3.6278603 10.755988 16.555162 7.5648685 11.201245 11.250874 10.694769 -13.468261 1.0419432 -2.1100848 -1.8049865 -8.719708 -2.7082727 -20.312899 4.1356397 26.36512 6.494904 3.427697 2.526783 -2.7257762 11.0624275 -3.6175015 2.0791903 0.5717579 -13.188659 10.155426 -4.9806466 2.6694489 -7.159152 13.778655 4.846017 6.4571667 -12.841889 -3.1282625 0.8638866 14.132835 3.5829883 -1.5107516 6.5325975 8.121104 23.885721 -13.6176815 3.580811 9.13722 12.772753 -1.6286722 -2.2050579 -1.0519094 6.9756727 -2.5024421 10.669784 11.18682 12.144536 8.798062 -10.942367 -3.084997 -17.447132 6.8138676 3.1367936 -0.38865632 6.48246 17.378399 -9.039031 5.4248524 -18.804747 -3.3764894 2.2850008 1.4204 -6.3974137 7.815807 13.121284 16.864182 22.533777 5.009938 -11.848344 -1.2059423 10.775592 -31.163565 18.614693 24.68535 -0.12553799 15.832499 22.434065 -11.065367 -10.055025 10.379893 18.620293 -5.273047 7.3897877 5.8556075 28.138897 3.8716066 -10.757674 1.0264277 0.062175877 9.664373 23.849972 -31.474142 -8.689207 23.483086 -18.647577 2.6600683 6.340163 0.15400569 -17.74758 4.9529943 -8.105498 8.496335 13.007496 22.469025 30.212475 -4.8693566 -22.876814 5.308431 -12.016467 -13.763364 14.62886 -1.9263976 15.790975 18.365292 -12.082152 12.936257 9.311831 17.243052 -0.49722883 2.3422897 -5.2506866 -1.8349935 30.276396 10.158639 -19.901924 -21.778551 2.8398771 1.9215164 -10.86031 2.2061036 15.3400545 9.833494 -3.4742568 -0.0020090342 10.45757 14.318701 5.4483643 26.655424 -0.77090704 -4.311506 -0.29118982 4.3871455 6.279893 11.60479 7.2723694 2.5507126 -15.184304 -1.5013337 7.9500413 7.4645877 5.226595 -10.6183815 2.717082 -0.77239895 3.3988206 4.026041 -7.714434 -0.25824976 8.728875 -16.275969 1.6087631 -1.5684685 -10.208439 -3.8280942 21.671234 -5.7152724 -8.410606 12.933427 -12.2500925 11.347844 -35.734417 4.186152 -12.901474 1.5672364 -12.003666 12.539971 4.4583225 7.7592254 -10.279144 -11.192469 2.8817255 1.6750048 24.071667 -2.3959246 -10.829937 -3.2968283 -1.4874969 -3.2412376 5.9044538 -5.7953124 6.12944 4.206846 1.3274566 -4.471696 -6.743808 16.61224 13.480686 -0.72313964 -2.2648335 2.3264031 3.6984582 -4.5236387 13.731874 -17.026566 -11.435747 -6.5245147 4.495407 -12.108662 -1.8223556 -8.530296 12.636366 -0.68340456 4.5668535 -9.157776 14.943439 -8.635047 -9.926436 -4.7643013 4.862027 2.8379486 5.5231943 24.431353 -7.532579 -10.555811 13.11794 -7.201652 -9.180992 -0.8879801 -7.6216564 -2.90721 17.71405 6.7089615 4.5552397 -6.4695916 13.220314 9.530525 17.433432 1.6599187 13.178759 -3.6215103 8.320452 -12.052614 6.967829 1.1171381 7.561684 10.4788685	1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and palmitoleoyl respectively. It derives from an oleic acid and a palmitoleic acid. It is a conjugate acid of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine(1-).
24778655	6.10844 9.541652 4.343602 -11.655984 7.4877343 -10.413029 -4.5954475 10.855237 -8.038437 6.1075954 13.262306 -14.513898 2.9159725 -2.0021615 -2.5755754 -9.152378 -3.5333655 9.876751 -20.30992 -0.0055841804 -10.169076 -8.82362 -0.37011313 -20.508696 -7.850031 13.500417 -1.0791259 17.034203 -11.399714 -12.667676 0.8131219 -10.015536 -3.3528388 9.940265 13.519078 11.125267 -8.467073 28.192219 -2.8419323 12.262237 -6.9180026 -13.900224 -3.5269578 -7.1944094 -20.403976 0.5819957 -0.9015777 4.163736 -0.80917966 8.510023 16.068981 4.1296124 12.033213 7.6018057 12.234092 -14.367386 3.0608184 -3.7406452 -2.563355 -7.3214154 -2.5532866 -19.870794 4.202633 22.20426 9.517885 2.9760716 0.27662724 -4.1287785 9.415543 -4.180307 -1.4249786 -0.7496669 -10.671692 12.239912 -2.8131442 2.4540381 -7.393804 10.646559 2.6987157 5.839746 -11.454647 -3.3649187 -0.73411787 10.936733 2.9371686 -0.43670362 9.729709 8.3796625 23.163128 -9.900653 2.0790045 11.190879 11.676343 -2.8487837 -1.993186 0.12011364 8.526343 -1.4983027 12.246772 13.442277 11.206828 9.11311 -7.504126 -1.0079223 -20.214457 7.4630547 4.0769725 -2.9967215 7.618305 20.373533 -10.690655 7.441506 -17.12053 -2.4159927 6.464603 5.070195 -3.3259506 5.8978896 10.943866 14.764613 22.82545 4.6682363 -15.506575 -0.8561562 7.475577 -32.928886 18.023228 22.85594 4.292917 15.113291 20.594513 -12.965028 -9.236474 9.459403 14.127823 -0.99128824 9.856656 6.0975275 26.371067 1.4034374 -12.621185 2.6722813 -0.63299394 8.122219 23.572647 -27.651564 -6.099845 22.931374 -16.105724 3.08143 8.487251 1.3466475 -16.490255 3.7234845 -10.557828 9.183036 10.973556 21.658606 29.460186 -2.4094868 -18.349941 6.565503 -13.521806 -14.345435 15.808655 -0.68915725 12.002835 18.847332 -10.682745 14.71401 12.90959 19.749714 -1.6261871 3.1141505 -4.6012936 -2.2752337 30.1044 9.65806 -20.273329 -23.907696 2.8622217 3.746225 -10.041018 -2.0723886 13.301734 8.15294 -6.1478114 3.661737 8.0163 14.931869 7.7181573 26.567831 -3.8432565 -2.1838806 -1.5905833 0.23749721 2.129984 13.2076 6.982515 3.4120953 -15.740992 -3.3662865 6.5394187 7.271415 6.147047 -10.124213 1.8462656 0.65208554 1.9748247 4.9466715 -9.511283 -3.3956783 7.4239807 -15.429229 -2.7295363 0.8678299 -11.574434 0.011623628 20.06002 -5.1303697 -6.632839 10.715603 -11.002336 7.603473 -32.35127 0.6873805 -10.106669 0.42262563 -9.464708 11.53157 3.9218242 7.0210676 -10.664439 -11.617892 4.0399976 2.1371763 23.082506 -0.57330185 -9.958572 1.5632745 -0.7664466 -3.333755 7.257252 -6.8721256 7.758698 4.5862017 4.290104 -3.1139362 -5.0157766 12.514804 8.674923 1.2226777 -0.32672617 1.2206085 2.622248 -3.4906485 9.712338 -14.483119 -11.540069 -8.718867 5.6373057 -10.711381 -0.24765873 -10.597364 15.788722 -1.0417502 0.28278762 -11.98439 13.531748 -6.7075195 -10.1165905 -5.103025 7.1912837 3.8200653 5.8421764 21.45202 -7.2070785 -11.870016 12.763899 -7.400433 -5.835577 -4.844302 -8.410073 -3.6775699 15.731733 6.5908923 6.1141815 -4.669078 10.013546 7.0622163 17.915804 6.424036 12.240741 -3.1912436 10.2645855 -15.124591 4.6097407 3.0346456 8.596626 11.61251	1-pentadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 31:0 in which the fatty acyl groups at positions 1 and 2 are specified as pentadecanoyl and hexadecanoyl respectively It has a role as a Papio hamadryas metabolite.
21862984	1.4894176 2.2530332 -2.2538478 -0.018651307 -3.1760895 -0.08143844 -1.428422 0.30888376 -1.613435 1.757493 1.2123759 -2.1217306 -0.32295832 1.1505196 -1.8906456 0.90598273 2.887891 0.74196017 -1.6048992 1.2852904 -2.396041 -0.9251511 -2.834007 -1.6063912 -2.187899 0.2965608 1.1305491 4.0065503 -0.7574641 -0.6737507 0.22765732 0.37319514 1.0268462 2.6717024 3.1595998 -0.11391458 -0.64745593 -0.5735482 -0.09459363 0.5193876 -1.188661 1.5537562 1.8422523 0.033411384 -0.90806615 -0.12306607 0.76766104 -0.1797542 -1.3950694 1.0614378 2.2449596 -0.7211032 0.22761299 0.78770614 0.44547948 1.6215484 0.5423199 0.84051806 -1.9036155 -0.0041974783 1.6926808 -0.34967306 -0.2687547 2.6217425 -1.6844361 1.16925 1.3365854 2.7881677 1.4955312 -1.1226019 -0.12043218 2.6811924 -2.068157 -1.7099926 1.724757 -2.4625916 -1.7457807 3.665671 2.9748008 1.9871137 -2.341848 -2.7772715 -0.4734902 3.9695852 2.4674492 -2.8361614 1.189588 -1.5162052 5.6696444 -2.5447423 0.4660528 -0.80059963 -1.144643 2.74331 -3.1828945 3.4576383 -0.42597488 -1.647997 -1.5716635 -0.78554726 0.5036683 -3.7289023 -4.470234 -1.3150961 3.0627599 0.079395376 -2.6151955 -2.0990827 -2.0924075 3.9464228 -1.8620752 -0.7207202 -0.34646237 0.5678484 3.2351084 -2.8443286 0.2170223 0.32500738 2.7103627 3.182151 -0.8245888 0.36595705 -2.7986515 -2.0558128 2.9210548 -3.5826073 5.649821 1.7229023 0.45178133 3.8602672 2.7406342 0.67745167 -5.9066854 3.6152444 5.045662 0.5850767 2.8955092 0.84717137 3.152858 3.9997501 -0.30844802 -1.8050948 0.13024852 4.467923 1.4303406 -1.6874006 -2.0251408 3.6050882 -0.8263366 0.20456858 -1.9926264 0.63499385 -3.8821635 -0.26883984 1.1593996 -2.350266 3.5064628 0.58382505 2.0189977 -2.3277388 -3.0740254 0.5959724 -5.20026 -1.92719 -2.0138447 -3.4021933 3.7203891 2.3608947 -2.2060952 -2.045667 -2.5300477 0.9975287 2.1876247 -0.8540988 -0.47381592 -1.100103 -0.48039818 4.2224364 -0.918871 0.75295746 0.7736093 0.7496872 -2.7736542 0.6142325 2.523612 -1.2920357 -0.20946205 0.673801 0.2417009 0.2715126 3.4158041 3.2452147 3.7737663 -2.1753235 -2.1885443 1.1985637 2.0297859 -0.18788892 -0.25094503 0.9054045 0.6841861 -1.5084682 1.6716877 3.6411817 1.000608 2.7347376 1.3797374 -0.07656102 -0.12705113 3.542333 1.263055 -0.18038556 0.1462343 -0.25438976 3.9127269 0.59593076 0.26792905 -3.5347843 -1.7584691 1.1351483 2.6809509 -1.2139672 -2.128193 -1.5452274 -1.7003312 -1.5464209 -0.036333956 -1.1393132 -1.938218 0.9624343 -2.486114 -0.51206714 0.99528307 -0.6068063 0.92384195 1.993455 0.35363644 0.29134217 0.68350124 -2.0492063 -0.33619404 -2.5270655 -2.6214104 0.78460395 -2.8539753 -1.5761096 1.9693445 1.8579968 -1.6239693 0.026682079 3.3475444 1.0438241 0.61881953 1.1768576 -2.207387 2.5749283 2.6039813 -3.3194537 0.75939333 -1.2261363 -3.4348466 -0.63925993 -2.957385 0.6824209 -4.0776334 -0.63512456 -0.51769555 -0.19176802 3.2436206 1.3583295 -0.038192496 -0.6176038 -0.62661636 2.5020363 2.2782817 -3.1527293 -1.5357124 -1.2717878 -1.6673771 -2.532476 -5.0979767 -1.7528124 -1.7876409 0.37129223 0.97004086 -3.618919 -1.999468 -0.9421264 2.9253705 0.6544907 1.1183039 -1.4424571 3.353302 -0.028421335 -0.41677284 -3.4280255 1.3315338 -1.6421862 -0.9158713 1.9349089	3-acetylazepan-2-one is a member of the class of caprolactams that is epsilon-caprolactam which carries an acetyl group at position 3. It derives from an epsilon-caprolactam.
135563720	3.6741982 4.824939 -3.7823086 -3.7934926 -8.605227 -2.2266624 -4.832111 -0.50472915 4.4215846 6.856427 10.951558 -10.02309 -0.62047815 16.08185 2.6059103 -4.293267 15.094803 -3.066747 -12.901335 4.0539293 -0.44352484 -13.552082 -5.494761 1.98223 -6.5117226 -0.29894304 -1.717327 13.676348 -2.13894 -10.1239195 0.87081456 -0.12408538 -1.750147 7.5009847 8.88318 3.1427212 -3.6570203 6.3469176 -4.0645704 1.1659781 -3.3711326 5.0766587 11.767584 -9.95073 -1.818441 -2.23233 0.49006927 -1.7266524 -0.9247464 3.3050737 7.580783 -7.943788 3.8158011 4.6836743 1.0667217 9.731202 -1.9345306 2.1774118 -3.2444415 -0.49052316 6.7714252 -4.6302915 -6.3677487 10.801751 -5.317464 -3.0345383 4.8451166 9.892122 0.16000578 -2.0610833 -3.648362 -0.2518727 -9.60116 -3.7432709 3.9695277 -5.395398 -1.3930526 11.441735 7.6702285 10.983466 -1.9176903 -3.6525948 -1.4675548 9.59805 2.088133 -3.836582 0.63633883 -4.813523 11.254899 -5.528905 1.2428434 0.71733344 -2.8257072 1.4398817 -2.0932906 8.736248 1.8595738 5.7320304 -6.5586815 -2.2609313 0.47303712 -15.705166 -8.050582 0.8154136 5.9129014 4.3553777 -2.3635557 -13.072274 -3.7847688 7.462482 -7.512341 5.369488 -1.3847756 -4.2869515 9.03827 -3.334946 2.0236247 -5.530578 3.951852 9.474448 4.4670978 2.0656295 -4.0501347 -2.8500388 9.408178 -13.094015 10.52156 0.3156589 -0.40731585 8.740146 4.0350785 -0.094754726 -9.9878845 1.2938142 11.184676 6.7722907 4.0378814 4.8219485 12.607359 12.371934 -7.114992 -2.4266043 -4.8270526 3.004496 4.359999 -7.746256 -9.0112705 4.8832083 -3.657244 -2.6706514 -4.0445476 -2.7743344 -14.518142 3.2068288 4.1617675 -2.623813 4.916143 4.9871073 5.997434 -6.5822315 -3.6556573 4.220904 -5.2646217 -3.9209926 -6.3104177 -0.3934536 10.134645 5.0667324 -9.0327 -3.899587 2.7416914 7.472191 0.52829283 0.88384324 -3.1455371 -4.826909 0.18519288 8.009851 -0.043626085 2.4843688 -2.0978508 3.1173694 -8.944791 -2.5209918 2.801826 -3.1167297 -13.204851 8.916481 2.4229026 1.678794 8.069132 5.240537 2.844009 -6.223561 3.5759966 -1.2971647 9.532142 -3.894858 1.1702021 2.1050758 -0.25121057 -0.62822706 2.93434 10.483664 0.8930233 4.4498243 8.200014 -1.8508654 6.347228 6.3347745 -0.112049215 3.6231258 -3.9559155 -6.623729 4.8372374 -0.9617838 -0.33376276 0.7658819 1.9433246 3.9716675 4.759601 -6.7919507 -5.7639713 0.5260478 -4.1482453 -8.37905 3.392457 -0.6275236 1.7959193 1.2546246 1.7969675 5.5492907 3.056264 -8.0094185 1.5628762 2.1111002 2.902209 -2.6875165 -1.7620468 -10.307439 -3.22761 0.46240348 -8.167797 1.9222696 -7.6880293 -5.8911486 1.6127863 7.5406866 -3.637123 -6.16647 1.4685947 1.9527287 -3.2383003 -0.84727055 -0.30357802 7.116904 5.083071 -2.442167 4.9222713 -3.3672552 -6.175737 -2.1702676 -7.6359 2.3085175 -5.6097393 -2.7786503 1.7955971 0.74001116 1.9534396 -3.6721098 2.7715642 -2.158097 -0.37019658 14.356197 5.074568 -2.409981 1.4080241 7.2387376 -1.1108663 -6.8973465 -14.879878 -4.8603864 -3.441913 2.8392951 1.8620603 -5.8507137 -8.550032 3.586709 10.6755905 3.4768882 5.9368386 -0.54178107 15.48584 2.683244 -4.586187 -13.194802 3.0566423 -1.197892 1.7830076 9.833537	Andrastin D(1-) is an enolate anion resulting from the deprotonation of the enol of andrastin D.Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin D.
66655952	-1.995735 7.094894 0.859182 -0.6521632 0.9441268 -13.120875 -3.0533643 1.2889903 3.984653 1.9135721 0.7841537 -3.9204078 -2.8562686 6.763238 4.5768056 -1.3926067 4.519926 -1.3564589 -14.68927 7.582329 -3.9215539 -6.882679 -3.701759 -4.896997 -4.230804 -1.0539165 0.22449881 5.609114 -0.7792364 -4.616453 -1.2366412 -1.9380066 3.0333586 4.6303606 7.8574605 2.2070963 -0.16052036 6.03938 0.75851417 1.2116916 -5.6438475 3.106866 0.21624964 -1.3779006 -2.4198327 -1.3729881 3.0595508 2.6202664 -0.5449788 10.368557 6.160579 -0.9881517 5.372512 1.520889 4.701006 -2.2566814 -3.6465843 0.12282428 -3.7535577 -0.4743655 0.054797664 -2.412444 -0.24953045 2.7090635 -4.1298084 2.0599825 -0.44940585 1.890784 -0.6541985 -2.6621914 -0.24500825 4.963156 -4.368784 1.9796791 -0.52494526 -2.6704843 -10.019154 7.4673834 1.7176574 6.4942393 -1.4738922 -4.0928316 -1.1232768 2.4498544 -0.6353873 -1.3644433 5.2835827 -0.66630685 5.448285 -2.3411224 -1.1282507 -2.4956052 -0.92415917 2.2916584 0.078389086 -1.7211374 3.4066234 1.5594759 -4.9564395 -2.7296023 0.8569887 -1.5881851 -8.611297 -2.3357816 6.7329 1.5947142 1.3838484 -3.333451 1.0632799 2.240343 -2.261421 -1.5410433 0.006454915 -1.4660926 10.353919 -6.4531784 1.2937477 3.2863026 5.217469 6.5420704 4.9271264 -0.2517869 -8.778147 -2.0761068 6.295933 -11.070073 8.793837 5.6356564 -3.992726 4.8279824 3.996027 1.0189072 -9.050808 7.679633 12.899559 4.076552 0.72993517 -6.4749675 6.2007093 10.677048 -5.2515903 -0.08506176 1.2789552 3.5258448 15.121311 -5.6590414 -4.0109706 6.782298 -8.901424 3.3582456 8.755243 0.4414952 -11.43053 2.107868 -0.45751554 2.3569584 9.905083 2.898563 9.011632 -6.912126 -7.666633 1.5955244 -4.533016 -2.886394 4.5502696 -4.2089305 16.52379 4.892959 -6.010566 -1.8556433 1.6348491 4.2216544 6.5123687 -1.7108179 1.2202985 -0.9653841 5.9392023 5.2946854 -3.128383 -1.315903 1.399661 -0.7117176 -6.622699 -0.74017286 3.4053068 -3.1536093 -2.946727 -1.314089 -0.27711034 -0.56892693 8.31139 1.5097076 0.5436507 1.412885 -3.511687 2.9904153 4.3344393 0.36070168 -0.80397695 -0.3119673 0.47316575 -6.535142 4.1677566 6.325433 1.7622135 0.9126864 0.55726314 0.14907253 4.3913274 6.584692 0.24961442 3.6607804 -2.7036786 -2.010449 1.9906155 3.6122756 -3.1418061 1.6923428 1.4932141 -4.7444363 0.07632116 -4.3420267 -3.1191795 1.8239404 -6.0431976 -3.9035182 -1.8844086 -0.4587043 4.3352785 -0.5062414 1.5471426 5.0552073 2.4415019 0.90637946 -2.7481315 0.43664116 4.684472 0.004101415 -4.8598886 -2.3320363 -1.0296196 -4.007971 -3.2069178 -0.31050584 3.1807272 -1.3578991 1.5986079 -1.6080718 -3.0436888 1.5791129 3.4621634 4.5167294 -2.0951023 0.86306477 -0.41247886 4.455869 1.5364511 -10.019977 -0.98838973 -1.3182999 -3.623626 -3.1280992 -2.259864 0.58096385 -3.477844 -2.5069382 2.6438158 2.14069 4.313507 0.89537793 2.2640638 -0.7161524 0.80041325 6.4589386 11.40732 3.413132 2.2080135 -0.881384 1.9234095 0.7643173 -2.772885 -6.057223 -2.7886918 3.2477093 5.1555076 -6.2553024 0.31735235 -2.8904898 7.2013516 0.28095683 3.3004959 -1.0504003 11.002039 -2.1530514 2.8676014 -6.7489266 0.40166783 -1.9056009 4.205894 4.358127	D-glucosyl indole-3-carboxylate is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the anomeric hydroxy group of D-glucose. It has a role as a metabolite. It is an indolyl carbohydrate, an O-acyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid.
6449989	0.0484952 1.851281 -1.1511804 -0.69062376 -1.5682447 -3.4406528 -1.8341033 -0.14529403 -1.8075387 2.0671794 1.6536868 -2.2911837 1.5749491 -0.63237596 -0.22350857 -1.7402393 0.96191406 -0.57720315 -3.3965688 1.5464834 0.24495667 -1.3550174 -0.5224512 -2.498251 -1.3092474 -0.5292975 1.2017063 2.6475394 -1.1644412 -2.15993 -1.0765755 -0.53900933 0.083281964 2.257945 2.4597147 0.82433677 -0.57607704 0.95232177 1.6974901 1.7653899 -0.72633696 1.2571396 -0.35258147 -0.5196426 -1.9836344 -0.3220062 -0.8223637 -0.13241854 -0.7165068 0.49019343 2.1940854 -0.07803562 0.2383605 1.0967069 0.43059227 0.5111411 -0.85021317 -0.5659784 -0.42738864 -1.3735356 0.59137386 -1.1036216 0.19526404 1.8251964 -1.936551 1.9696124 1.504435 1.0000262 0.6028379 0.2889727 2.1062868 2.5050611 -3.1599388 -0.92869025 -0.99903136 -1.1500497 -2.7803805 0.7938187 0.76175016 2.2170315 -1.4821042 -1.2150655 -1.423321 2.5977726 1.2607716 -1.7993243 -1.2314806 -0.22643611 1.4514585 -0.032194402 -0.7939322 0.28650218 0.4478382 1.8133216 -1.1861318 -0.26317412 0.35771835 -1.3134207 -1.2430003 -0.5489918 2.3510518 -1.5647848 -2.0644271 -1.1604866 0.051143706 -0.076365404 -0.53316987 -0.51412386 -0.4073265 0.9917946 0.69683886 -0.24733248 -2.2169895 -1.0999577 0.9057802 -0.93868643 0.84797835 1.9927634 0.505377 1.9024663 -0.18794453 -0.7339745 0.8040877 -0.062013686 -0.4513064 -1.8335392 2.8975346 2.0083487 -0.58596134 0.62823665 1.7155403 -0.19583698 -2.3627176 1.8747534 1.650454 -0.5200362 -0.5855161 0.41295615 3.550491 1.0580893 0.26249164 -0.310575 -0.5714721 1.2893174 2.3916388 -3.6857088 -1.2811142 1.7043228 -1.1696408 0.20493166 -0.9378869 -0.1722107 -2.0025733 0.954023 1.4982227 -0.17183688 1.654608 1.5461905 2.0754795 -1.3607433 -3.078679 0.9276098 0.7661925 -1.2248076 0.42268384 -1.547539 3.5327165 2.467583 -1.6501676 -0.31579745 -1.1477817 2.004879 1.3382704 1.0347183 -0.35621452 -0.30509254 2.2296357 2.3849254 -0.29151702 -1.9192266 1.2113814 -1.0909928 -2.8857558 -0.8861592 0.88760597 -0.14297755 -2.957292 -0.57001954 1.0404334 0.8490412 2.343697 2.2062767 1.2769585 -0.78070825 -0.70721173 1.4288684 3.3187585 -0.10670731 1.3226143 0.6112294 -1.1445217 -0.15339535 -0.19177942 1.4369135 -0.6338266 -0.9628166 1.9455464 -0.20142424 1.8855469 1.179351 0.48659942 0.91914296 0.78618956 -1.3866036 2.5483615 0.13549632 -0.5674245 -1.3783569 1.7676191 0.5389941 0.051621832 1.037974 -1.4222405 1.70392 -2.7039182 1.1791568 -1.1749135 0.08567782 -1.4457935 1.7014205 -0.04367655 1.1545584 -1.0852869 -0.5120895 0.89299816 0.7129856 0.39548844 -1.3936534 -1.6056377 -1.6933628 -0.13808225 1.2962264 -0.5852247 -0.18743294 -0.91242236 -1.7462114 -0.69079345 0.18616097 -1.2671188 0.16192521 1.8675845 0.32370102 -1.4981277 1.246815 0.33180627 0.93013847 1.1057997 -1.1460087 0.4293628 -0.8660116 -0.13057823 -2.154585 -1.0150638 -1.5962741 -0.60978967 0.7314858 1.6290603 1.4172497 1.0385718 -0.52955925 -1.8209589 -0.11165428 1.3092878 1.3847489 -0.7893901 -0.345717 -0.30252683 0.58472925 -0.74606645 -0.64328444 -2.309957 1.2348138 0.46089455 -0.60221314 -0.24722382 -0.39465308 0.32873008 0.3729604 0.24412559 0.20636314 2.6630392 -0.46129778 -0.08017701 -0.33354014 -0.2697991 -1.3439053 0.7632491 0.7426343 1.4469519 1.8624352	2-aminobut-2-enoic acid is a non-proteinogenic alpha-amino acid. It derives from a 2-butenoic acid. It is a conjugate acid of a 2-aminobut-2-enoate. It is a tautomer of a 2-aminobut-2-enoic acid zwitterion, a 2-iminobutanoic acid and a 2-iminobutanoic acid zwitterion.
46891781	8.053677 15.134201 6.30894 -13.507408 2.6331306 -11.996155 -9.14171 9.9528475 -12.505848 11.254008 20.892225 -13.679915 5.972189 -3.4113886 -0.8219291 -9.108055 2.5069516 13.795391 -21.491444 1.2570958 -9.013087 -5.309177 -0.45378238 -22.651756 -9.291035 13.050715 1.1188405 20.910408 -12.963539 -12.4079685 0.8176201 -12.066553 -6.433204 10.390394 21.68306 12.604176 -5.4256725 26.300451 -2.4280963 11.764934 -2.7767677 -19.297903 -4.1473627 -7.9771924 -20.567026 2.663099 -1.0616163 6.077539 -4.5764036 10.793918 20.000463 8.391371 14.922531 11.716909 10.343633 -15.851907 0.6544194 -2.3541837 -2.389674 -7.9677215 -1.3061924 -21.286146 1.4333854 26.058655 9.674734 2.8303046 2.1436367 -4.185592 12.379757 -9.660193 2.771114 -1.9082897 -11.422704 9.535656 -4.490718 4.907631 -7.625748 15.603375 5.748769 6.0208488 -12.012554 -2.466434 2.2627053 16.164738 3.5791574 -0.9447042 6.7166767 7.110266 25.383339 -14.4239025 4.9339523 10.769037 14.497581 -4.5814834 -4.653739 -2.3962462 5.7543077 -1.2488008 11.105848 11.788851 11.910766 8.92764 -11.157129 -2.6447444 -19.805094 9.18586 3.9072928 -1.6095634 8.99391 19.80396 -10.876135 5.3905487 -20.384483 -4.214192 3.6183825 4.159048 -10.18197 8.5129795 14.544736 17.275444 28.62165 3.817473 -8.656169 -0.7424787 14.119605 -37.441982 20.35461 26.65889 -0.60889053 19.906073 23.252678 -14.503447 -9.780014 9.96926 17.693504 -5.502192 10.065511 4.6417737 27.697647 5.491567 -10.447021 0.55385613 1.887561 10.110021 23.134995 -32.13603 -6.6891284 25.718302 -18.686054 1.7936935 5.2099385 1.3746035 -18.51167 2.8533258 -8.248837 7.7991548 9.678118 23.080353 32.39467 -4.6482105 -23.466677 7.5634537 -10.956282 -13.851502 18.869642 -0.12687312 11.241167 20.371937 -13.504025 15.771311 9.298838 18.821323 -2.3508875 2.8800454 -3.787255 -0.90042216 29.589481 9.152721 -18.624985 -21.355967 1.9151741 5.309892 -9.546807 0.97154987 14.410211 7.4410434 -4.435374 0.2372477 10.998707 16.154793 4.643949 28.648354 -2.2112038 -1.9481529 -0.7104018 5.4033985 7.234272 12.254922 9.475172 5.3483505 -13.382299 -0.542685 7.7572093 6.9654126 6.7569237 -11.509821 1.6405792 -2.6309524 2.9384272 2.7124825 -10.847922 -0.830971 11.555658 -19.635195 0.6955835 -3.4437823 -6.9558673 -7.151539 20.452017 -6.8016686 -8.372204 15.911842 -12.951875 9.725471 -36.762653 5.6023636 -13.941092 -1.5804886 -12.253189 12.771875 5.4482474 6.6183605 -8.295447 -12.222194 4.9485435 1.4560448 26.673935 -3.105977 -12.723646 -3.1961932 -0.7534014 -2.9978297 6.551045 -7.5867352 5.7837768 6.8861003 0.46205807 -1.7631671 -7.5147357 21.03067 14.680644 -0.10488041 -1.106286 1.7565681 6.484248 -7.202201 14.737944 -15.863219 -14.495798 -9.429179 8.035661 -10.565914 -2.1723454 -10.701387 13.418772 -0.07407426 4.9102407 -10.293884 17.07126 -7.18926 -11.210166 -4.375827 4.385891 2.53128 3.4967291 26.775778 -5.503074 -9.04303 15.677798 -7.2825336 -8.684889 1.5102375 -11.02404 -2.029707 18.881855 10.984301 4.4043403 -9.053223 13.522487 11.721821 15.942997 5.019402 12.86131 -3.276134 11.361905 -10.687442 5.875069 0.9077719 5.917502 9.393055	1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the primary amino group of 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine.
441782	-3.978664 0.617573 -0.6570823 -1.091711 -0.6148848 -6.407868 -5.341891 -0.69911253 0.77304333 0.58188015 9.73373 -9.030426 -0.60018814 15.224711 8.36173 0.32768288 6.365033 -0.34912488 -12.558031 7.023427 -2.112928 -4.8734593 2.1264102 -4.2711577 -0.22275475 -0.7026482 -1.9018488 9.293639 -1.856461 -1.0272856 1.9147925 -1.771748 5.0155087 4.8687234 1.1613494 3.8957825 -0.53724545 2.8596835 2.0739312 -3.2015507 0.1726445 2.999222 -3.329054 -8.120396 5.8121176 -4.924633 7.434069 -6.136722 5.091604 7.039024 4.406019 -2.9518414 3.782075 4.7966537 -0.37784904 3.0376189 -6.032896 -2.9325213 -4.0663123 -3.0785398 -4.0301332 -2.89967 -3.6810312 4.4807806 0.50516343 -4.834409 1.7261983 1.2736278 0.47165933 4.3852506 3.12726 -2.6896112 -0.74024487 1.606179 -2.5988421 -3.7648711 -7.6934137 12.406219 7.75195 8.223814 -0.78567857 -4.878976 -1.1481133 -0.29124936 2.2652144 -0.53187656 -3.5340824 -3.8960826 11.310467 -2.3555613 -2.8557057 -4.9773135 1.2633201 -0.43730092 4.0792646 2.5118773 2.330032 0.9825845 -1.3870888 -0.22485785 0.8176378 -8.582739 -6.5130596 -2.74917 2.6223438 3.4568458 0.7687518 -6.95172 3.5461228 -0.5797476 -4.440964 -1.0735885 -4.9503293 0.52413976 7.613604 -3.4944777 0.36273038 -1.5824684 2.2659888 5.354005 6.141585 0.9729018 -4.1847215 -0.9611194 7.905947 -8.486805 5.826652 3.930511 -7.3282623 2.7264695 2.3562002 1.2999145 -8.884375 1.9653686 10.544076 5.479036 -1.970901 -2.9775612 3.4456463 7.873973 -5.5664697 -2.518615 -3.6766152 4.232492 9.297051 -7.103042 -1.2923763 0.14335513 -5.4056253 1.213613 6.8209157 -1.4987375 -13.541211 4.101765 -3.5076497 4.6385717 6.5180526 0.94992113 1.7218767 -7.721482 -5.1346693 0.77250314 -1.3572385 -3.789873 10.716212 -3.6672556 9.255411 7.153297 -3.2783115 -3.1836782 2.4361863 3.4833426 5.046126 -2.0588043 2.478023 -1.0449395 3.9703727 2.54691 -3.977984 1.5987763 3.8171854 -1.4578593 -6.607971 -3.7844093 3.9376338 -3.416142 -6.356815 4.1783047 0.6898396 2.07183 2.5568445 -2.1148553 1.3173645 0.07801238 -4.9141 -0.48412883 2.9383757 -4.1709466 -1.2991561 -2.2370906 2.810054 -4.6455135 3.024017 2.8642478 -1.3055761 -1.0014688 -2.5573232 -0.5663385 3.6756148 2.159909 -3.8174844 4.6249757 -0.65571314 -1.7629604 3.6433792 1.2039334 -0.64931476 6.1849 -0.90599954 -2.0699694 3.6750767 -7.4827514 -4.26431 -1.4277699 -6.1856146 -2.7953312 8.103511 -2.1440454 1.8557125 -4.663722 4.849492 9.1789665 1.3260236 -2.8268118 -2.7184236 0.2997375 -1.7241063 1.0354575 -1.5125831 -2.345012 1.566726 -4.655902 -3.569956 -1.5135744 2.6605735 -0.3407453 3.428018 -0.6787299 -2.3472824 0.8796059 -1.1924067 4.4826736 6.325432 -0.0034169108 -3.5137491 -1.502665 0.58620614 -5.655223 2.098904 -5.8280644 -0.6906782 -5.2265983 -4.5823603 5.301947 -5.6618314 0.6319277 -2.8478854 0.8097164 0.4744067 5.018406 4.134069 -5.0207667 0.68597984 9.502389 9.799613 -2.22401 5.1974807 5.316413 3.8699143 -1.3815521 -9.992948 -5.872331 -7.8056135 6.845541 6.7978272 -4.8230433 4.8756914 0.50307596 6.181924 0.40467155 1.26003 1.0206239 7.791796 -3.4309583 2.490013 -3.295091 -0.39400372 -1.8812876 2.429322 5.0806603	2,8-dihydroxy-3,4,7-trimethoxydibenzofuran is a member of the class of dibenzofurans that is dibenzofuran substituted by methoxy groups at positions 3, 4 and 7 and hydroxy groups at positions 2 and 8. It has a role as a plant metabolite. It is a member of dibenzofurans, an aromatic ether and a polyphenol. It derives from a hydride of a dibenzofuran.
104799	1.3192637 4.637225 -1.349427 -2.0410066 0.34439573 -1.6563494 -1.8316989 1.566238 -5.495572 4.928507 7.262771 -4.983605 2.133784 -0.7412839 0.37851447 -2.8591218 1.808995 -1.2942841 -8.56644 4.394317 -5.0819926 -3.4730446 -2.7450438 -4.0603995 -4.6162405 1.4103873 -1.1494203 4.4442677 -1.7278919 -7.1669755 -0.9585558 -1.4296217 -2.089305 6.967565 4.461933 2.8221412 -1.6421779 6.3790135 1.3355296 1.4243253 -2.7090724 -1.0113277 -2.464084 -2.7593594 -4.1142144 0.44884652 2.900096 -3.4477556 -2.1351242 1.9126163 5.3714776 -0.38790005 2.8779595 3.9232705 5.356713 -0.41792956 0.15987384 -1.683145 -4.23422 -2.4252224 0.1309699 -3.1000366 4.418492 7.6226025 -1.2283189 3.3456879 2.693834 -0.9979663 1.9110458 1.4360927 -0.681165 2.2261348 -5.9353094 1.9286371 -1.9041877 0.5895236 -1.9934822 1.5775487 3.5799913 3.56372 -3.1634128 -1.0501398 -1.5451745 3.3868132 0.086201206 -1.979061 2.9345732 3.7223246 7.637483 -0.37628 -0.6007336 3.2686276 -0.29550013 1.8992538 -3.1007817 3.0647147 2.7918935 -2.1207218 3.8765497 1.9323863 2.781288 1.2567672 -3.6826334 -1.0638199 -2.16047 -0.5845601 1.2800926 -2.1623993 -2.0186813 8.267035 -5.406101 -2.2572002 -6.420828 -0.64816946 0.4361312 0.808497 -0.6952512 3.1087134 -0.2660026 3.0191817 3.6771612 -1.1702774 -4.8517222 -1.4891319 3.564612 -6.88506 8.27625 5.46344 2.2995155 6.036353 8.143945 -2.7753456 -7.3590236 8.492008 3.8147006 -0.31475687 2.7913067 -0.14929917 7.3270035 0.80255306 -2.2831204 0.034780297 -1.5252336 0.789577 5.026931 -6.61006 -1.550774 6.727525 -4.8999677 1.2562516 1.1156139 -0.77274334 -3.681877 0.9273878 -0.6169677 -0.9381816 4.482746 3.2580535 5.0656195 -2.3846467 -5.654236 -0.42539954 -7.50578 -1.9925344 2.3304796 -3.4026685 8.279998 5.404495 -6.8633375 1.5322123 2.1408408 4.4633765 2.566586 1.5755347 -0.31761926 -4.325484 8.649574 4.479809 -5.17802 -5.646908 2.0884547 2.904977 -2.9349394 1.7312032 3.5536304 2.6214075 -2.2606466 3.0946298 0.50078255 1.3331287 4.1566043 5.488745 1.1181166 -1.3925319 0.14814898 -0.14654194 3.3745952 0.701339 -0.49998897 0.20923571 -3.5217037 -4.5900874 2.1364422 4.5445304 1.2255492 -0.25659674 1.278323 2.1280174 0.48766938 4.0819607 -3.038436 1.5830722 3.9611099 -2.351646 2.8210642 2.5586035 -4.1702914 0.8823005 3.2252417 1.7299111 -1.4954486 -1.4118665 -2.5672362 1.8806044 -7.212983 0.06170456 -0.5333793 -1.4552982 -0.7863817 0.12316339 2.243952 2.4963508 -2.899834 -2.0590348 1.3869656 4.27541 2.706718 -1.1911331 -1.970001 1.1418811 1.6174012 0.777864 1.8713154 -0.3098588 -0.79462665 -3.0473373 3.619765 -0.7183617 -3.1638603 1.8772334 3.3566864 0.29580235 3.1483564 0.7074405 -1.4677502 -1.0590401 1.9459244 -2.3683522 -0.022797652 -1.5740191 2.9012923 0.018499471 -2.5308478 -1.4301873 3.1400025 -0.18955597 1.0064474 0.104227915 4.4902263 -0.15210971 -1.3906357 -1.3888549 4.2416253 -0.4093875 7.1838593 -1.5203918 -1.3965999 -1.678096 2.0001984 -1.1631656 -3.1997092 -3.8649611 -3.4002764 1.6930795 4.8949504 0.20814142 3.6371214 -2.1087081 1.2065321 0.31080922 4.8045273 -0.052520607 3.1813042 -4.093992 3.5272627 -2.9310248 -0.17556363 4.852955 2.1324413 2.3725407	Diethyl (1-{[(2-chloroethyl)(nitroso)carbamoyl]amino}ethyl)phosphonate is a member of the class of N-nitrosoureas that is ethyl diethylphosphonate in the hydrogen at position 1 of the ethyl group attached to the phosphorus has been replaced by a [(2-chloroethyl)(nitroso)carbamoyl]amino group. It is an organic phosphonate, a member of N-nitrosoureas and an organochlorine compound.
22887034	-1.4389651 7.126855 2.883746 -2.8116975 -0.96807146 -9.74899 -1.2323519 0.1383226 3.366184 1.374609 1.3472435 -3.026324 -5.3715715 2.336792 0.9969862 0.068813354 1.4014323 -2.5331905 -13.187202 5.807653 -4.6503487 -7.195469 -4.860028 -4.393169 -4.375451 1.9006163 1.4781202 3.2613614 0.09344119 -3.8625648 2.2483346 -3.193044 -1.1285578 4.428305 8.598429 2.4828544 -2.2691448 6.411127 -0.87441146 0.14241166 -5.21588 0.20060001 -1.4060289 -0.9558602 -2.7298818 -0.30346203 -0.7190778 4.4566445 -1.2844093 11.171609 3.831721 0.19908401 4.211205 -0.0067590065 5.4739366 0.22824489 0.88863796 5.4748325 -1.4838946 -2.379011 0.9872319 -5.858196 3.3690019 5.4743557 -1.710916 -1.0809659 4.2314305 0.60918045 -0.3082614 -1.7352941 -0.13615933 3.8931792 -3.540163 1.7917588 -1.33517 -1.4400649 -6.0936093 6.452929 0.072402 2.6757607 -5.6245584 -3.2099385 -0.43883526 1.7973328 3.6514628 -2.3738093 5.861258 3.3308995 7.722459 -1.9475025 -0.3612308 -2.0763617 -0.6647036 0.08809539 0.3741532 0.6095716 2.0858364 1.6365439 -0.37563628 -0.29825413 5.4157863 -0.12209619 -6.2255893 -2.5117013 3.572577 1.0027516 -2.04053 4.287513 0.5037372 1.8750659 -3.2486455 -0.14881733 -0.19721717 -1.938098 7.4041476 -3.8773377 -4.9825234 3.2382417 4.9809556 3.2449706 4.28316 3.0594208 -7.792185 -1.7075781 2.3320804 -8.401396 6.769851 6.573547 -6.141726 3.4428337 1.1978307 1.8231628 -5.9117355 6.3753533 10.832451 0.5883458 0.998642 -0.45529354 10.103246 4.456969 -5.2838635 -0.70341337 1.8501564 3.4851885 11.604498 -7.1124024 -2.7946627 8.211342 -5.90097 1.4904001 4.2035117 1.9761474 -6.090647 2.3973982 -0.38256952 3.3702567 9.165357 6.83679 9.663947 -2.8487234 -7.796762 -0.10526528 -3.4170558 -2.0544822 4.0700464 -0.56971484 13.522633 1.4926267 -3.5006166 2.8158436 3.3668814 5.54966 3.5286562 -2.995514 -2.562361 1.2870508 9.288987 7.7129507 -3.6686609 -3.357048 -4.7206693 -0.67212486 -6.509763 1.50997 2.487347 -0.657748 2.332197 -1.5993794 3.3430762 1.5302652 3.7095091 5.079856 0.16119249 2.6264274 0.8504498 3.5983477 2.6156864 1.9627566 1.3192962 0.30687377 0.532048 0.17149886 3.783995 6.4627266 3.7272148 -1.8612292 -1.9399594 -1.3679705 -0.5732024 3.143141 2.6019385 -0.8237826 -3.0714898 -1.8943866 -3.0042639 3.9141834 -1.8738344 0.6677073 4.6900268 -3.910662 -0.7045563 0.34758508 0.5311508 6.4702845 -6.05759 -4.150833 -4.549816 3.4092581 0.008230455 2.8350399 0.9225038 2.1075706 0.74960726 -0.8530102 1.3275279 -1.6952146 6.1475697 1.3225614 -7.779297 -4.081182 -0.98456436 -1.9104836 0.39083433 -2.2159264 8.221599 1.5116953 -1.6254102 -3.0426874 -1.1719822 1.1264937 3.7054386 2.7330382 -1.7412286 3.153591 3.3793073 0.63599974 2.086232 -7.738937 -3.2678165 2.5371096 -2.2694063 -3.5981655 2.669863 -0.32487914 2.228931 -1.9045503 3.9482093 0.5523981 5.2134056 -3.0008738 0.68157053 0.9187933 -2.6904275 -0.83195555 9.028739 10.214872 -0.9892474 -4.52101 3.5011473 2.457231 -0.059665345 -0.35467303 1.0272179 0.44409204 7.5570283 -3.5186632 -3.8139822 -0.3880169 6.6827707 1.6420363 2.6331768 -3.1359274 10.46897 -3.6176817 1.5950673 -8.93421 -2.260545 -2.3325334 4.6347027 3.236385	1-O-glyceryl beta-D-galactofuranoside is a D-galactosylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding beta-D-galactofuranosyl derivative. It derives from a beta-D-galactofuranose and a glycerol.
441074	1.741248 7.6903553 -1.7333347 -3.179875 -1.6150438 -5.710418 -11.201716 1.537297 -3.545405 4.334322 6.65078 -6.014127 -0.3607427 12.208709 3.0170789 2.1705978 6.4845853 1.1458517 -10.013619 7.3880367 -6.605825 -0.87280256 -4.203877 -7.089078 -5.343997 -0.8607108 -0.778316 11.240597 -2.5627582 -2.1436193 2.0337765 -0.1287159 1.5774523 5.4911556 5.461159 1.3200723 1.9444592 4.071138 -1.9055551 -2.3811328 -3.5675135 1.8551363 3.6489882 -0.95414215 0.5763296 -4.854712 5.9165654 -4.5824533 0.29824764 3.0590882 6.682764 -3.0479913 4.517246 0.9173667 -0.8721701 0.9168782 -2.1984515 0.34063172 -4.8065286 -1.4814183 0.02398701 -2.2526867 -2.7405064 8.513733 -0.7180259 -2.201436 -0.91559064 -0.37744722 1.5996635 -0.08602907 -1.153903 3.8783026 -1.5051292 0.67352134 -0.7751812 -0.34769526 -5.7860093 10.493573 6.968721 7.181586 -2.059867 -3.3192143 2.9395492 4.021172 0.32533243 -4.949231 2.190419 -3.8773162 11.489326 -5.175935 -2.276079 -4.693539 -0.7880159 0.8882254 -1.00058 3.4558053 -3.2637591 -0.6944884 -3.8839345 -0.8172214 0.12654349 -5.720634 -7.052929 -3.4580877 5.254766 2.6764011 -1.7282126 -5.2649393 -1.862605 5.141121 -2.3077137 -4.8222365 -2.5709 -1.471607 8.806078 -6.790427 -0.6391214 3.149058 6.332629 3.8584158 1.935494 -0.2658902 -5.993425 0.5550252 8.513739 -8.626083 8.336348 5.381233 -2.5335436 2.1253438 2.9157248 0.29140913 -10.964197 2.9919322 9.48183 2.1290338 0.79235226 -1.8069386 2.8823795 5.2721195 -2.437855 -0.8822975 0.59640014 4.3216267 6.8611665 -4.674255 -2.9741373 5.237096 -6.9038086 3.549404 4.5547485 -1.0724624 -10.557056 1.8716159 0.8673246 -0.63437027 3.8351538 3.8493514 4.4324765 -6.491545 -4.79683 -0.42734253 -5.9507685 -3.5129476 0.41346312 -4.6943326 10.424677 4.552599 -2.2318132 -2.6381714 -2.9489675 -0.7956407 4.9630218 -3.388772 2.126484 -2.2062929 1.850771 2.1904192 -2.8523183 2.5531871 4.1790876 0.9330656 -3.6419578 -0.90732944 7.008402 -3.1997466 -5.026637 0.30369872 -0.70911145 1.9238207 9.459673 -0.9009096 0.07123205 -3.5504386 -2.9788659 1.3954775 2.3485787 -2.5545883 1.2523788 1.6327786 6.494189 -3.1119037 3.1194155 1.8093534 2.5189338 3.408859 -0.2084299 -2.8156424 4.934563 4.480413 1.6235166 4.284039 1.0936155 2.6119976 4.154317 3.1626375 0.7510763 -0.5989413 -2.9914868 -2.2727113 5.5498424 -9.715429 -3.7540581 -3.7838879 -7.285866 -1.4454589 2.2164629 -3.690988 0.03630958 -0.9361956 0.18674545 4.368718 5.0802283 -2.7272408 1.1706129 1.5652475 0.0017944649 1.9354445 0.25047246 -2.5954092 -0.15523893 -7.2667785 -2.447605 -0.97677815 -1.0110121 -0.85544896 1.4302261 1.2714118 -5.0762005 -0.1242219 4.027507 4.583735 6.4623437 -0.0730804 -2.214999 1.8853168 4.401396 -7.292029 -1.1768824 -4.2642455 -3.2849581 -0.5045696 -6.7439055 1.5819588 -8.752177 -0.7140993 -2.0746856 -1.3983972 3.0377815 4.8564053 -0.3203169 -2.866761 -1.310284 4.9692326 12.17279 -4.790577 2.616569 1.379607 -2.204578 -3.666303 -8.811422 -6.350751 -6.0315967 5.839908 2.5998535 -5.470888 -1.3434644 -2.7123559 4.146178 -0.9614513 0.43886572 0.3524676 11.207302 -3.9931357 1.0968596 -5.944618 0.006596178 -0.9030379 -0.47768253 4.9107914	Quinidine is a cinchona alkaloid consisting of cinchonine with the hydrogen at the 6-position of the quinoline ring substituted by methoxy. It has a role as an alpha-adrenergic antagonist, an antimalarial, an anti-arrhythmia drug, a sodium channel blocker, a muscarinic antagonist, a potassium channel blocker, a P450 inhibitor, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor and a drug allergen. It derives from a hydride of a cinchonan.
182278	-2.2085764 4.2096386 -2.419045 -1.1602123 -0.41098812 -9.753988 -9.368364 -1.1411507 0.08072846 4.035911 8.17609 -8.234566 -0.68686116 14.107761 6.349241 2.548576 5.1903625 0.2964556 -13.720138 8.705996 -2.9788384 -5.3026657 -4.9501195 -6.2784643 -4.3839126 0.4597261 -3.9411573 13.206052 1.0671812 -0.9863677 7.8926716 -3.3958006 6.535957 5.828614 4.115327 1.4023658 -0.06987129 4.149677 -3.6773882 -6.0802417 -6.2388663 6.0307407 0.90751606 -3.6557038 4.607456 -11.18387 9.712385 -7.252694 -0.40016866 8.481108 7.649786 -6.2980905 7.0558615 2.780592 2.4375021 2.4015481 -6.7490716 -0.65696156 -5.4741473 -0.7667219 -1.1819732 -4.6411085 -6.3201346 8.365146 1.2490263 -5.6459074 4.5552964 2.0265126 2.8077903 -0.65334576 -0.9755298 -0.13283312 1.3814576 2.7714438 1.3801862 -3.6682668 -11.581789 13.947132 9.017874 3.9682667 -1.02456 -4.698311 1.3519931 -0.87679833 0.37534916 -4.8532705 -0.08960241 -6.8118544 14.893903 -5.3490667 -1.8636326 -6.412788 -0.19606052 -0.9377346 -3.3729217 2.7043557 1.7080984 -0.5793935 -1.7470013 -2.462692 1.4216717 -10.455394 -9.79899 -4.4494696 9.790412 5.6894 -1.2766433 -9.433026 3.2238476 3.835211 -4.806699 -1.1085211 -2.2786932 -0.89700246 13.955272 -5.984241 -0.7689862 0.6501053 5.2217617 4.436523 4.857079 2.0437 -4.1724086 -1.4578888 11.270435 -14.876797 8.832624 8.958022 -6.9544106 4.2810216 0.2908468 1.8143324 -10.098426 2.951542 11.098636 7.3144546 2.7955556 -2.507443 3.7116463 8.990597 -1.6848884 -0.2083362 -0.07929608 4.54941 7.7210608 -7.7963257 -0.6319101 2.8064544 -10.061514 1.4503566 5.6240053 -2.7707136 -11.658406 2.4884717 -1.1129887 3.7072446 8.9078045 -0.7063563 2.720333 -8.788994 -8.370146 -1.3688745 -2.324768 -4.444077 6.79098 -2.8532333 12.315293 7.193309 -5.000637 -6.2672496 1.3969748 3.187582 7.4551764 -2.9941187 0.96348023 -2.268972 4.3308134 4.914599 -5.7279334 4.2002606 -0.009415662 1.9369756 -11.451012 -4.3253365 5.2789116 -0.32360214 -1.0208338 -1.8329657 2.0003335 1.1369494 3.7977228 -4.116095 1.8905578 1.7694043 -4.7307343 -0.26143628 5.133129 -2.6107306 0.98344064 -0.0034272075 3.974039 -4.44438 3.6368735 7.640365 5.7866263 0.7336118 -2.1263552 -1.6924996 3.3025024 4.306832 -1.6019664 0.6354523 -0.40262315 -5.9148555 2.6984615 5.7000766 3.4124799 2.7469683 -3.1002657 -3.5521986 7.5915713 -11.883229 -8.232981 -0.9391193 -4.8235726 -4.997884 4.5580177 -2.1691608 0.3899376 -3.6417544 4.3918996 7.3788004 4.3087063 0.21350594 -1.0399517 1.6065006 -4.3401294 4.5450788 -3.9395337 -3.1640275 -0.37144536 -8.39516 -6.504373 1.2628658 2.3417194 -2.132134 4.136384 0.43734947 -5.006503 -1.4972374 2.185069 7.399568 5.527882 2.6710598 -4.9930696 1.7056837 3.757649 -8.893782 -2.353104 -4.2920494 -4.9805374 -4.8267355 -3.5054295 3.444963 -8.876086 -2.3723998 -5.071961 0.87276405 0.52960616 6.433688 1.4065377 -6.1967797 1.0103935 6.652935 14.880123 -3.752156 5.1755843 4.2730894 0.38709307 1.9672972 -12.807929 -7.310111 -7.298944 10.700181 5.9176364 -7.946339 -0.36378717 -4.1424923 9.402189 0.15359753 -0.29653874 -0.3301406 12.3326645 -4.269514 4.659441 -8.349027 -0.16635966 -5.422077 1.0182587 7.8136287	Demethoxyaschantin is a member of the class of furofurans that is tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole carrying an additional 3,4-dimethoxyphenyl substituent at position 4. It has a role as a plant metabolite. It is a furofuran, a lignan, a dimethoxybenzene and a member of benzodioxoles.
446640	-2.1939654 3.7648754 -1.0460665 -2.282575 1.7961081 -5.7125535 -2.799667 3.4839673 -3.0243492 1.3082215 1.4541345 -3.0016189 2.1833014 1.6827738 2.5251348 -2.5667622 2.4636977 1.6494704 -6.447175 4.5360804 -4.247767 -3.600611 -0.5431758 -6.3155546 0.19476867 0.59505475 1.5178175 4.2352395 -2.9645548 -4.658557 -2.843313 -2.255536 2.8322773 2.6075983 0.3639069 4.481041 1.7206746 5.092371 -0.63292503 4.4752254 -2.5581996 0.80823916 1.3453841 -1.7556821 -4.1043916 -1.1343799 3.787712 -0.3101604 -1.2431108 3.1921957 4.1705823 1.52346 3.5924745 3.456356 -0.03626077 -2.4756417 -0.36823466 -3.4394038 -2.7353306 -1.4690526 -1.1887449 -0.27461457 1.4880114 1.3242311 -2.4244351 2.332991 -1.4028258 0.40013278 -0.0134112965 1.2998598 0.31932285 3.71795 -2.5272574 0.35723567 -1.3813827 -0.8830106 -3.5590706 1.7001252 2.589992 5.77212 0.42856917 -3.0779505 -0.21669275 2.293217 -0.73270327 -1.0966734 1.0957758 -0.0040300936 3.2622335 -0.99894834 -0.9194045 -0.7370298 -0.13736145 2.8245068 0.74347836 0.7829172 -0.44973627 -0.9567394 -5.406573 -1.0196257 -1.5737559 -1.0904949 -4.919665 -3.169348 2.3775353 -0.9462357 0.71889186 -3.961724 0.2559038 2.6861112 -1.3008966 -3.9148011 -4.3963385 -1.0086945 3.8818665 -3.7801545 4.525275 2.0687177 0.067995876 5.6518173 2.033939 -1.0809427 -4.4607596 -0.54105663 4.9736896 -5.111394 3.9165182 4.4488945 0.9162697 3.4291484 6.836075 -0.3406896 -5.2261863 2.9224977 5.7264895 1.2185688 -1.9501841 -4.4357085 5.349776 4.935515 -2.4815269 -0.53603274 0.5103115 5.1056805 7.975773 -6.2263017 -0.9135509 1.7074016 -5.6687646 2.5559435 5.889014 -2.197832 -8.709243 0.9407244 -1.3674624 -0.34384644 5.570217 0.9738697 3.7978487 -5.694137 -4.2148633 0.7872901 -2.9674208 -4.409953 3.2577028 -4.9400234 6.7891374 2.7950847 -3.0593672 -1.0111933 -2.3139436 -0.027337521 4.957091 -0.43834037 2.526947 -2.3417704 4.0915985 2.321791 -4.334594 -3.3031437 8.272522 -1.670039 -3.235606 0.5705943 5.376663 0.3920101 -5.419648 2.1963124 -1.1585395 1.1320522 7.784672 0.7543252 0.072807945 -2.0049007 -4.5465474 0.45592505 3.99637 1.1696179 -0.66860485 -2.4395792 -1.6369 -7.051287 2.5406117 2.1087952 -1.7137419 0.10616544 2.1943822 0.3565462 4.6142926 3.8406832 -0.3680901 5.485634 1.3561786 -1.3792739 5.732835 0.4841613 -5.3208704 0.11733395 0.31662312 -2.2529385 0.7898736 -0.98158264 -4.238251 -0.083284944 -6.7079477 1.0042069 2.2934065 0.26741618 -0.49517417 -1.5717176 0.18511775 3.6717772 -1.0767373 -2.1482887 -0.9919867 0.10651738 1.0099032 0.08059795 0.052047472 0.21672364 2.6137624 -2.918284 -2.9981282 -0.21058759 0.62238705 -3.7410707 1.5291756 0.17211221 -3.1371057 2.827065 4.494167 3.6577518 0.12220678 -0.59741133 -4.6445575 -0.4107165 5.015961 -4.835131 0.9087479 -4.6637836 0.01594311 -4.5001774 -3.957176 1.3515874 -4.3319387 -0.57906044 0.50013596 1.1495918 1.7464355 0.05534403 0.15743718 0.42362526 2.6117506 7.554942 7.039507 -2.7701266 1.090427 1.8655107 -1.8788416 -2.0498934 -4.64529 -3.6910298 -2.65724 3.0373137 3.234691 -3.3996649 3.0871859 0.50525117 4.9227395 -2.4604485 5.634279 -0.48839003 5.3690495 -1.8999919 0.63646114 -3.246239 1.6223946 0.730081 3.4500916 3.691562	N-(indol-3-ylacetyl)glycine is an N-acylglycine in which the N-acyl group is specified as indol-3-ylacetyl. It is a N-acylglycine and an indoleacetic acid amide conjugate.
53356211	-5.028048 3.5094068 -0.14981097 -1.9251025 -1.8445426 -10.91815 -7.8942413 -2.4629488 0.67734843 3.9672093 10.976708 -10.871384 -0.35640633 15.934565 8.984483 2.2909029 7.849405 -0.50374496 -16.675983 10.475204 -2.24136 -6.0055146 0.8396801 -7.975695 -3.0021884 0.23905617 -1.7102054 14.844002 -1.3706236 -1.837307 5.516697 -3.4950433 5.95857 8.070633 3.4141843 4.0005007 -0.7980284 4.970897 -0.1921559 -3.0312603 -3.5665386 5.443284 -2.1761503 -7.9904346 5.256725 -10.390861 8.346672 -7.0677733 3.2699223 10.001573 8.065552 -5.35439 6.359403 3.9398332 2.6122334 3.2873611 -6.6341968 -1.7620888 -5.3270307 -3.5782044 -4.5466576 -5.2706566 -5.13948 7.834441 1.0914134 -7.7228155 3.66062 1.38585 2.1922536 2.7382555 2.1250005 0.55916905 -1.8309345 3.4946237 -1.8855858 -5.057616 -12.733057 14.29293 9.143067 7.9850526 -2.1701772 -7.2012086 -2.0137007 -0.16955242 3.1457324 -3.6423469 -3.5258071 -5.824454 15.833531 -4.006365 -3.4289386 -4.9203634 1.9388412 0.5658837 2.2886512 2.8372655 3.8364716 0.21375462 -2.0508232 -2.865991 2.764121 -10.563119 -10.562456 -4.3582406 5.8741965 4.843371 -1.2499505 -10.220867 3.363993 3.3246744 -5.1078563 -1.3801386 -4.5773263 -0.8283637 11.939871 -5.0263205 0.31153512 0.7331922 3.1728902 5.0184746 7.3256273 1.2812481 -4.757658 -1.5027413 10.566981 -14.315752 10.86235 6.998927 -9.247167 4.6378956 2.4176636 1.9279312 -12.981459 4.1828675 13.265398 7.386852 0.6388587 -1.3636639 7.6124406 10.981538 -6.788282 -2.0189896 -3.3186724 4.209898 11.626519 -11.33313 -3.2329757 3.0277996 -8.509453 4.405859 8.207518 -1.6161757 -16.361269 4.0707726 -2.0799453 7.5051117 11.126236 1.767006 5.8801794 -9.300274 -11.778526 -0.59857 -2.6151183 -3.4482098 10.35472 -5.654556 14.737825 9.273646 -6.5403504 -4.6199684 2.6323152 3.636811 7.5256357 -2.8305979 2.9565759 -2.2582066 5.8871655 7.7064686 -6.431591 1.0083318 2.332803 0.036594465 -10.220359 -4.433544 6.25637 -4.09593 -5.1648207 1.5373098 1.8475131 3.6404893 2.7140667 -2.1060767 3.4645762 0.7681297 -6.0976443 1.8590326 4.8651376 -4.4098725 1.8886659 -0.3980422 3.7627292 -4.250327 5.3052087 7.6804867 2.4189453 -1.0667608 -2.6328888 -0.12060672 4.0433745 5.7877536 -2.9833426 3.6040304 -1.3112193 -5.510655 3.6286945 2.2395756 -0.12262472 5.6548443 1.3099114 -3.8666272 6.691221 -8.008439 -7.0448146 2.5419798 -7.733312 -4.5578303 5.7869916 -1.1130142 -0.7612724 -3.963336 5.4387875 10.479188 -0.29687664 -2.9218168 -2.3007298 2.9607434 -2.4451916 1.7970642 -3.5417306 -3.4526079 0.14334953 -5.096451 -3.7899127 -0.68766177 2.6896205 -1.223985 3.5237663 -0.16040525 -2.8496008 0.7613399 0.4967455 6.6120086 5.859763 1.4033716 -3.528926 -0.5926063 1.6462992 -9.395405 -0.18006891 -3.6407406 -4.2638736 -8.233772 -4.294876 3.652614 -6.890952 -1.0007771 -2.7701743 2.2284164 0.65759045 4.635326 2.1320486 -5.631366 1.8175335 9.233223 13.45297 -2.4295616 5.29868 4.3418193 3.7404165 0.69051725 -12.923126 -6.243258 -9.620237 7.0970087 9.327366 -7.9907045 3.855724 -1.6318114 8.795102 -0.5155871 1.445442 0.53868246 12.729733 -4.324629 4.2248 -8.114765 -0.3260672 -4.5607066 3.9952564 9.080693	(-)-(7'S,8S,8'R)-4,4'-dihydroxy-3,3',5,5'-tetramethoxy-7',9-epoxylignan-9'-ol-7-one is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a polyphenol, an aromatic ketone and a primary alcohol.
14052	-0.13854396 3.8955522 3.0772161 -5.865932 0.7213599 -2.8579166 -2.4484177 1.1110787 -4.344794 2.6049938 5.0967093 -5.1894264 -0.12978235 -0.5684656 -0.363729 -1.8227595 -0.45478445 -1.630301 -5.8318253 2.6832283 -4.892973 -3.0401237 -1.9922931 -5.4583097 -1.3409724 2.4418912 2.7396016 3.7734532 -1.9131832 -3.6610992 1.3337947 -4.30335 -3.1261961 3.2173421 3.8501432 3.2777653 -1.8124263 5.5904374 -0.6564591 2.5270386 -2.1709173 -3.4920247 -1.3125173 -1.7003164 -3.371581 -0.91411066 0.4357393 2.1240745 -0.6005688 7.5046515 2.423774 1.8405523 1.8262403 1.6960013 1.618888 -1.9029529 3.3806038 2.2341895 -1.8661406 -2.5558326 -0.505709 -3.878872 4.880486 4.999043 0.3393366 0.44805157 3.0920897 0.33202004 -0.31685448 0.40636688 -1.9602628 1.5764903 -2.8906498 0.16152412 -1.6250862 0.13110042 -1.269892 3.2588437 0.5405688 1.5702255 -4.4239583 -0.12475957 -1.4143286 3.634055 2.639833 -1.6325995 2.0358267 1.4291773 7.771928 -0.37629783 0.4826262 0.483119 -0.7085137 0.92612094 1.4632186 2.9081414 -0.64662033 2.6455076 -0.32773572 2.2282252 1.8796414 1.0063623 -3.1349764 -1.3896899 -1.3948516 -0.41505682 -1.1866632 2.8391082 0.0051288456 3.5779705 -3.8984292 -3.056409 -4.2307286 -1.5636154 3.0953898 -1.8598528 -1.0454116 4.1007175 0.65208954 4.881801 3.655387 1.6843076 -4.5092306 0.21428506 1.9867524 -4.4623446 4.4023037 4.699124 -0.5639714 2.6555226 5.651706 -0.36911267 -3.7707639 5.3345337 3.8323233 -1.106418 -1.1786532 -0.2651894 8.481763 0.63175404 -3.579985 -0.8902346 0.3217806 3.3457584 5.5115557 -7.7814455 -1.1582595 4.763664 -4.207144 2.5368156 0.9401061 0.45954156 -4.345249 2.8098261 -1.1532891 -0.6249139 4.8344407 3.9527016 5.9181376 -2.6935952 -4.534917 -1.2768853 -3.8507094 -4.665207 4.0421405 -1.1436895 5.7345123 2.9220326 -2.9964979 2.0905602 -0.22147182 4.1165223 0.9426956 -0.14161862 -2.6879473 -0.7306906 7.35052 6.6799316 -7.004515 -8.164484 1.3369071 -0.79305875 -2.656425 2.4889987 4.34521 1.3588281 1.3440151 0.89512104 2.4292576 3.1237576 2.4050288 5.1600943 -1.8669689 0.32201946 -0.08679435 0.56647336 1.9545314 1.9091865 1.343721 -0.5276778 0.42390925 -2.682411 3.1090994 4.803816 0.11750816 -1.8468671 -0.31385958 0.639534 0.58417493 2.531537 -0.45093328 0.30117536 1.4569231 -1.8980094 -0.027910054 2.3712428 -2.8043015 -0.15327889 1.9878184 -1.2369623 -0.16633534 0.8919425 -2.3345704 3.9759696 -6.667812 0.3597861 -1.7370136 2.6539025 -1.4597608 2.3175514 -0.86955595 0.5275537 -2.5281198 -2.3988786 2.7234783 0.37695867 3.8417413 1.0306268 -2.1348991 0.3667217 0.6515659 0.50945014 2.9996884 -2.2675114 4.169467 0.8473202 -0.4235555 -2.4766538 -2.8170242 2.3771448 3.7788484 2.1724918 1.0992701 0.25194097 -0.746977 -3.933899 2.5318491 -2.322261 -0.9291104 -0.25087166 1.3216927 -2.4790008 -0.109438896 -0.97356236 3.0229924 1.2915041 2.7612624 0.7972312 5.2698536 -1.1176269 0.23187348 -1.4462131 -0.18755388 -1.1277525 5.7354836 1.5433049 -0.49835074 -1.8146007 2.6278348 -0.14164059 -2.4263682 0.22095582 -0.25342178 2.0964212 7.0330834 0.2673496 0.74048907 0.5436582 3.8534064 -0.0864628 5.3115454 0.12829041 3.8436317 -3.3409493 0.09799279 -6.276218 -1.0230508 0.654174 1.3770347 2.6947892	Ethambutol is an ethylenediamine derivative that is ethane-1,2-diamine in which one hydrogen attached to each of the nitrogens is sutstituted by a 1-hydroxybutan-2-yl group (S,S-configuration). It is a bacteriostatic antimycobacterial drug, effective against Mycobacterium tuberculosis and some other mycobacteria. It is used (as the dihydrochloride salt) in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol is used alone. It has a role as an antitubercular agent, an environmental contaminant and a xenobiotic. It is a member of ethanolamines and an ethylenediamine derivative.
53262849	7.486059 7.3011985 -4.609582 -2.4313476 -6.3207536 -1.4964666 -5.0436063 0.3669667 3.0252304 9.268831 10.048502 -10.867939 -2.2498019 18.432713 2.1075583 -2.8104088 19.28889 -2.285313 -11.765834 4.2076883 -2.8255877 -13.704514 -8.2615795 -0.22225009 -8.5241585 3.8262289 -0.6478281 18.960274 -1.210507 -7.658451 1.1567646 2.554673 -1.4580078 8.2102 12.031611 0.36386183 -2.8049102 5.1088815 -6.2538376 -1.2670542 -5.2646074 2.8884375 14.951721 -8.599049 -5.0548987 -3.6986566 1.8025031 -1.8688655 -0.5840616 4.524172 6.2260394 -5.9720936 5.299613 3.5353432 1.3744197 12.06436 -0.23141976 5.5512753 -1.7763894 -0.30552378 8.127575 -6.0530257 -6.109023 12.637128 -3.8385854 -3.7523787 3.8894606 9.6931925 1.875335 -5.031901 -4.699454 1.6803693 -9.513978 -4.0558214 7.12779 -6.3301573 -1.281981 13.211069 7.9797044 8.237282 -3.204804 -3.2778702 -1.6202865 10.625544 2.7841935 -3.9765463 2.849894 -6.8602257 13.398782 -8.033441 3.152995 0.051987037 -3.804921 1.2701256 -3.0669067 6.9089584 0.38604233 5.6542473 -6.336723 -1.8043189 1.872424 -16.479706 -9.212619 1.6187044 7.1459556 7.030543 -6.147026 -11.573891 -3.4711561 10.713348 -9.615784 6.192096 0.86008984 -3.2660754 8.062559 -6.9827194 1.2047471 -5.8464627 6.9968724 12.149389 4.6230826 4.2048764 -4.416218 -4.0123653 10.748858 -14.739385 11.55515 1.1834477 -3.2522192 11.6852255 3.9320676 -1.2684302 -11.121906 0.6406845 13.70771 6.059492 5.634269 7.344169 12.702408 13.270275 -9.265715 -2.174442 -0.7239636 7.421692 2.1204438 -7.021206 -9.9797 6.3412166 -6.9353004 -1.1895906 -5.3999033 -3.8197362 -13.898514 3.3091066 3.8303719 -3.5167668 6.310515 6.6160345 8.229418 -8.868383 -4.8801694 5.7504063 -7.135449 -6.729653 -11.652624 0.71882117 10.121863 4.013153 -5.857694 -4.88658 -0.47042722 7.572779 0.54914314 1.1583527 -4.29354 -6.1189528 -2.266246 8.290123 -1.6814661 4.3630877 -1.8642482 4.8829985 -9.09837 -2.4884374 6.6548195 -2.0337238 -10.06918 4.691068 4.542434 3.1795044 10.451711 7.6502776 4.674566 -7.5929866 2.6854882 1.3056033 8.516158 -2.083949 2.3702261 3.5222425 2.1597579 -1.5330065 6.2609577 10.684523 1.2543452 3.8066118 6.124016 -2.3306525 4.749673 5.454114 0.7434853 3.7517974 -4.0765257 -8.777854 4.855894 0.53995454 0.75507486 -3.5650895 1.3141611 3.0453553 7.1056395 -7.2275953 -6.6139197 1.0569712 -3.949246 -10.045955 -0.9479566 -0.20887017 0.5596676 3.7884557 0.31408733 2.0707617 4.6283374 -7.5150466 0.90186566 3.333544 7.8181353 -2.1085956 -1.1441749 -12.343614 -5.099896 -1.4664503 -9.14695 1.779804 -8.045564 -3.5825584 1.5327333 7.7372518 -2.2949266 -5.5467343 3.1431768 4.2135305 -5.185622 1.405636 -0.073245384 10.320183 10.053841 -6.005113 2.5060024 -2.8561547 -9.569122 -0.5534496 -8.671505 1.320809 -7.982787 -3.6780486 3.774769 -1.0170012 5.143939 -3.2938406 -0.45445666 -0.95202005 -1.6470097 13.190484 5.6249723 -1.6245894 -0.994807 4.0648413 -2.837273 -9.844488 -16.0758 -5.720625 -2.3581111 0.41186318 0.15648457 -7.519464 -12.9918585 0.4174128 14.465153 4.3499045 3.8147848 -2.1362758 17.387373 5.7296762 -5.118318 -15.480328 4.80315 -3.3942022 0.8061614 10.3847065	Lamesticumin C is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes.
24889392	3.369692 8.962937 -4.5550175 -9.290586 2.3348334 -4.031424 -14.087284 8.613445 -6.6555386 4.717316 11.679577 -10.438793 0.17462924 16.387026 4.710585 -6.419262 10.4535265 2.5641477 -13.703869 7.3690386 -9.582139 -2.4757428 -5.1104603 -13.159942 -2.947472 -2.4004552 1.0678205 14.526533 -8.606252 -7.209522 2.0478914 3.1023595 5.707571 11.671676 2.014889 7.256378 6.260769 6.8317857 -2.5056522 -2.6898768 -4.7124963 2.4013417 4.963212 -5.0705347 -3.1114223 -2.5080705 16.10682 -11.470148 -0.58476174 4.0437703 10.753925 0.62925494 8.753111 4.4582686 -3.1143484 2.9259872 -2.944689 -4.434608 -8.192453 -3.2395198 5.6927543 -4.5249505 -0.17680757 7.0615134 -2.907323 1.3320059 0.8797444 -0.37600964 -0.7051263 4.3774576 1.4167783 0.97848594 -6.9171195 1.6018491 -4.9259176 0.76984596 -7.8311825 12.946001 14.457263 11.207477 -2.3650029 -7.531699 2.4420192 5.2092123 -0.065871 -4.025635 1.319679 0.85580885 17.922386 -7.4817824 -8.128504 -10.797422 -2.227495 2.5407472 -0.30688214 5.2466764 0.46150374 -0.81553334 -6.1479654 7.1787558 -2.5534968 -9.274576 -8.637465 -3.800419 4.2831087 2.536738 -1.6779073 -6.0285006 2.474116 9.839165 -10.167118 -4.136096 -8.9183855 -5.1502395 10.287139 -8.079982 1.9480543 3.2436504 2.4948778 13.988516 4.83914 -4.784566 -7.1465807 -0.5876191 12.8293 -13.678742 16.483648 10.933833 -1.051867 7.7429705 7.349265 -1.7325367 -16.022776 7.477849 13.584049 2.992718 -2.5516088 -4.9568634 5.64126 9.865432 -5.5889626 -3.1467714 2.722048 7.856391 15.052932 -11.64284 -7.908966 10.578729 -13.798491 1.4678457 13.0633545 -6.880768 -12.449356 4.206136 -4.938856 -2.8836796 2.296455 3.735433 6.0550437 -11.691288 -2.984349 -3.5793967 -16.253765 -4.7727146 7.03032 -7.5405602 17.661968 9.587429 -2.8724442 -4.702598 0.85897547 -2.3087323 11.661312 -4.505277 5.8964643 -5.638781 7.3974137 4.2105703 -9.704775 3.017471 12.110428 -1.6054151 -5.0544014 -0.31431144 7.291657 1.5228446 -6.936428 6.0377874 -3.6179013 1.3367308 16.53577 -5.781581 -0.14851597 -2.9243221 -4.998786 -3.3939383 -1.3633577 -3.6512423 0.8087326 -0.38841814 4.6878157 -12.4063225 0.90867335 3.5855951 -2.1427996 6.4841447 -0.597007 -4.099474 9.1243515 5.0343814 -0.4071334 10.369766 3.4957635 7.4876637 9.728749 5.690277 -2.3863854 3.2769866 -5.9039383 -0.6011768 8.161754 -16.489174 -13.63737 -9.04511 -11.544258 -0.5722909 11.489979 -8.461176 4.3760333 -4.0166893 -1.9949231 11.425597 4.101132 -5.723263 -2.853881 3.2074416 -2.4371402 4.8297625 3.1913695 -1.9346068 6.2480965 -12.086077 -8.82917 -2.2334118 -1.1920207 -0.6524153 10.370725 1.2566713 -9.894544 4.7405553 6.605206 12.218407 15.721891 -0.72401917 -11.627382 0.8734605 7.645259 -7.6060867 1.2779487 -15.003815 -1.1139835 -2.9819155 -10.426447 8.628694 -10.713532 -1.1526359 -5.4305053 2.979249 3.4983122 9.198975 2.4042344 -2.3173532 3.7205079 11.636339 20.54808 -10.683057 1.2034881 6.3072805 -3.594846 0.2527585 -14.627932 -9.900927 -8.387823 10.7274275 6.982307 -4.6054344 3.4089065 -3.7925882 7.9607906 -1.515279 6.0649734 -0.9796624 16.028408 -6.772338 3.6905134 -12.637795 -0.06619708 6.408001 -0.8081441 3.9136665	Quizartinib is a member of the class of phenylureas that is urea in which one of the amino groups has been substituted by a 5-tert-butyl-1,2-oxazol-3-yl group while the other has been substituted by a phenyl group substituted at the para- position by an imidazo[2,1-b][1,3]benzothiazol-2-yl group that, in turn, is substituted at position 7 by a 2-(morpholin-4-yl)ethoxy group. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a benzoimidazothiazole, a member of morpholines, a member of isoxazoles and a member of phenylureas.
15983961	3.6298633 3.7449074 -2.4996512 -1.9509752 -3.7063031 -2.5911138 -5.333246 -0.14316355 -1.3771425 6.6638803 2.3059702 -1.6868821 0.7038489 9.197281 0.78916466 0.8367088 6.919977 -1.6229603 -5.1380606 5.011866 -4.3437867 -5.279921 -6.1574364 -2.2268152 -5.364973 0.8067514 1.068188 9.767149 0.4569639 -2.3533144 0.5341873 0.5393252 -1.3735926 2.5828855 7.744852 -0.066302344 0.23777291 3.4184244 -2.5678492 0.4092089 -2.9918683 1.1849527 6.336266 0.62400734 0.9795849 -3.211237 2.5770016 -3.102189 -1.539932 3.5999436 5.246607 -3.2369723 3.5815744 -0.9937775 3.0499158 3.2241285 -1.4455895 2.939782 -1.0021743 1.758744 1.7983233 -2.6168108 -2.6004887 5.9878173 -1.5404626 1.6517181 0.51238215 3.0649765 3.4801385 -3.3942034 -0.2946576 3.8174767 -3.0649374 -1.6951585 1.4992498 -4.0012 -4.4790287 5.4576626 3.7272635 3.828961 -4.4725122 -1.0076879 1.645534 4.3962855 2.3370874 -5.0943966 2.5772927 -3.7561204 8.109088 -3.1831322 0.8452971 0.8288938 -0.3698365 2.6697698 -3.0787256 1.9972973 -0.8713464 -0.5272051 -1.8294336 -1.3785688 3.0810251 -6.633134 -6.484059 -0.7878074 3.4332306 1.0709178 -4.544832 -4.348455 -2.4241095 3.3214552 -3.313798 -0.14908434 0.6764659 0.5565754 2.8296607 -4.551284 0.47261292 1.2451986 4.1881304 3.3364184 1.1965027 1.2698079 -0.54825723 -2.5766702 4.276533 -7.8529263 6.653036 1.849155 -3.1744864 3.8674407 4.0203023 1.3504977 -8.128079 2.704601 5.8167534 1.6477103 3.1626596 1.5390592 5.378357 4.8013463 -2.7996836 -0.030804388 -1.3796306 3.265785 0.64639604 -3.9459615 -1.5304457 3.7120664 -4.797957 0.92963254 -2.7415109 -1.2409413 -4.9487014 2.0518384 3.7804208 -2.722068 3.3525445 3.1094348 2.8603332 -2.6283305 -5.290103 2.8175426 -2.328452 -2.6645465 -4.648864 -1.9427376 2.8808427 2.2040513 -2.2183945 -1.0284861 -1.7546291 2.0508506 1.2748328 1.4855169 -1.8577086 -1.8304858 0.5233639 4.216064 0.30342025 1.6452672 1.7978578 3.821536 -2.8863647 -1.2622125 3.2428865 -3.197966 -4.2182226 -0.38412765 1.3431224 2.01446 4.5307765 3.8367279 2.9684196 -2.6003768 0.17604159 0.4668653 3.2080064 -0.45974138 2.1554725 3.2942202 1.5565569 -1.5661917 3.345614 3.7255445 1.7704228 2.2117665 1.5981817 -0.54583883 1.8899282 4.0074644 0.73723 0.9965613 -0.7514185 -2.330727 0.9634705 1.2082384 0.67151374 -3.2517228 -0.13799047 -1.4649767 1.486264 -0.4851042 -2.168364 1.667161 -1.5140942 -2.00711 -2.2064612 0.16953257 -2.094571 1.850561 -0.22991845 -0.77282715 4.662077 -2.3383896 2.640313 1.5367109 0.7547773 -0.13751316 -0.34034672 -4.0668497 -3.4574325 -1.6440433 -1.2666628 0.16944513 -2.9198866 -0.93966305 -0.63061035 2.4724965 -1.4881291 -3.218324 0.89988995 1.98962 0.34809563 2.9958677 1.218155 2.8066466 4.409117 -3.2929995 0.9675341 1.3500139 -4.2629457 1.1376858 -4.2350307 -4.125544 -6.4566426 -0.9417945 1.469567 -1.5906832 2.3414085 1.2423571 -3.4838035 -1.1311979 -2.0274704 1.6791667 1.9316067 -4.574184 -0.35566574 -0.03275149 -0.5430153 -3.6483057 -7.8659782 -1.5991938 -1.1634722 2.0685463 -0.6578382 -5.574042 -5.5917063 -1.8553547 3.8446672 3.2721217 -0.97450805 -1.8094188 6.4540234 -0.10597731 -2.4606514 -5.84731 1.483723 -1.5056994 -1.0124365 3.962049	Artemisinic aldehyde is a sesquiterpenoid aldehyde, an intermedediate in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. It is a sesquiterpenoid, a carbobicyclic compound, an aldehyde and a member of octahydronaphthalenes.
457	0.057688676 3.338394 -2.007434 -1.662339 2.063153 -3.4992619 -2.908792 1.980151 -2.3135698 2.0556357 2.2750075 -2.8270404 0.08994682 2.8095052 1.591383 -3.3313465 0.89564526 -0.5218057 -4.1407013 2.1345558 -0.32807127 -1.5165638 -1.6212565 -1.3234507 0.6815827 0.88067853 -1.3456677 1.529822 -0.119491756 -4.4265833 -0.9820233 -0.9182534 1.5565137 1.0778416 0.5402002 0.9721774 0.49713942 1.4859266 0.9786519 0.24512663 -2.363639 2.148634 0.1830508 -1.4318432 -1.9771656 0.20784397 2.256207 -2.2021165 -1.6899189 -0.78991914 3.0299556 -1.2841437 1.3566949 1.393515 0.1304337 -0.14901182 -2.448114 -2.920497 -2.8029056 -0.09528959 1.9445176 -0.6821628 -0.18870899 -0.16556814 -2.3968735 2.7307112 -1.411095 -0.21721575 -2.8422961 1.2810915 0.8629556 1.1460236 -3.1731954 -1.1795169 -1.579077 -0.7101925 -3.3340182 0.3025446 1.3520794 3.9125006 1.2450739 -2.27105 -1.2976863 0.751441 -1.4019413 0.1819061 0.49421418 -0.89741707 1.2662616 0.28168714 -2.3003387 -1.9596789 0.4119896 0.8578584 -0.016853407 -0.01919958 -0.06186956 -0.46408895 -3.0328593 -0.47029638 0.21379878 -1.9910424 -2.0025113 -0.18559334 0.635697 0.3795994 1.5652115 -2.2556524 0.19781849 1.6908458 0.421946 -0.54095393 -2.8949652 -1.592931 4.045211 -0.5267637 4.2372704 1.1180993 -0.04618766 3.412808 1.976705 -2.8721302 -0.97474235 0.86011386 2.3009677 -4.320462 3.5003946 1.8513362 1.3309189 1.2947397 3.2217245 0.41134247 -3.5397778 1.8788778 3.9623454 2.3457313 -1.0027657 -2.5598788 1.9465569 3.1405547 -0.57031643 0.82599974 1.8505291 0.2780813 4.62379 -2.38531 -0.9894524 1.4777377 -2.8575222 0.86783254 4.3010945 -1.759926 -5.003242 0.20440279 -0.6129288 -0.51382303 1.8175492 -0.5013124 2.2674143 -4.00689 -0.6451509 -0.2025403 -0.9097837 -0.80843866 3.1094565 -2.0256038 5.79009 1.6050624 -1.4798633 -0.68584996 0.6829522 -0.35021096 3.3980973 1.0846834 1.6345928 -0.84720707 2.4733183 0.37138152 -2.4694905 -1.1950774 2.7441013 -0.5972847 -3.2245615 -2.9783823 1.7130288 -1.0554743 -4.9641433 0.9491655 -0.78093153 -0.62690926 6.565903 -0.112543605 -0.56443024 0.28305712 -2.875524 -1.1927722 2.3323686 0.19724917 0.48226982 -0.31710607 0.2663994 -5.50803 0.12419112 1.7080487 0.8401377 0.806329 1.6103781 -0.35466284 3.2266254 1.3577678 -0.8584178 3.892339 1.4582201 0.40100557 2.6891851 1.5223007 -1.0292758 1.9461471 0.6267686 -1.3567731 1.8138944 -2.9320743 -3.2664535 -1.1622889 -1.7627286 0.35606205 0.42268375 -2.31525 1.6946884 -0.95386493 1.1654143 2.5480719 0.101081684 -0.864362 -0.8840408 -0.06427656 -1.1499394 -1.0438328 -0.5225499 -0.7950283 0.6850958 -2.5020854 -3.4512513 0.6570911 -1.3177475 -1.9343481 3.3694973 0.75557494 -1.2003543 0.49688488 1.1208687 3.2897983 1.8722109 0.71008766 0.01104112 2.1527426 1.5839746 -1.3397758 0.08085908 -4.242933 -0.8160801 -2.2171013 -3.2112112 0.1402397 -0.81968015 -0.0047210604 -0.7313092 3.3542938 0.48663473 0.42272413 -0.05494716 -0.11907183 3.2515514 4.893383 1.816792 -1.1248355 1.5021205 3.2039833 -0.7750294 0.16842076 -1.2498505 -2.5675185 -1.3479714 1.4830052 0.78074807 -1.3409094 2.6376312 -0.56286234 0.2559401 -0.87857324 2.1071928 0.58695906 1.9195926 -0.48569643 2.188524 -2.668511 0.5778977 1.7092555 2.8072333 2.6780102	1-methylnicotinamide is a pyridinium ion comprising nicotinamide having a methyl group at the 1-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a nicotinamide.
102571789	4.4643645 8.704553 2.6442854 -7.1306496 -2.8063214 -6.407565 -5.8071737 3.3361504 -8.670686 7.587214 10.36033 -6.196502 3.4886644 1.9752262 1.3935176 -4.9461308 4.421027 5.4344206 -12.26731 3.2522638 -3.5676093 -4.20117 -1.8618764 -10.502173 -5.966659 6.4286847 4.7633557 12.0290575 -5.381098 -6.747239 -1.0296124 -5.7995257 -3.36789 5.021759 13.45305 7.1297755 -0.6443503 8.867428 -1.4112011 6.0022206 0.9709295 -8.419143 -0.4619383 -0.069692984 -8.392558 4.2383537 -0.7655517 2.0779705 -3.2102184 3.412757 7.8196783 5.387986 6.810186 5.6558 1.9938186 -5.357413 -1.3033705 0.9703743 1.2806116 -4.9141226 0.48625657 -8.426416 -0.9770649 9.794984 3.0316005 0.3440173 2.6486645 -0.80002993 4.6870065 -9.191331 5.414562 -0.43799883 -5.4896874 1.3820201 -2.886524 2.4646637 -4.275059 7.858422 3.3725028 2.7477055 -4.737444 -0.5404376 2.0056357 8.710247 1.8588121 -1.2691189 -1.8145818 0.6820276 10.006718 -6.2331014 2.3264537 3.3069875 7.43981 -2.4540586 -2.1620586 0.5177352 -0.87378585 0.6613817 0.17989913 3.8952742 5.1432886 1.0844686 -6.500417 -2.8013866 -6.8040347 5.44115 -1.536671 2.1854262 5.2728653 6.0732646 -5.636207 0.90659827 -10.995901 -4.7805915 -0.019801736 0.3716542 -6.784383 6.2549367 5.661492 10.419774 13.443984 0.52182245 1.4296429 1.6906095 7.172075 -16.84263 8.691243 12.3995285 -4.9899564 8.108203 10.073441 -6.6683474 -4.3004313 1.942416 8.053656 -5.1064487 3.0479088 -0.35406637 13.274097 2.8495312 -3.4985118 1.1488167 3.4719238 6.2260466 9.325081 -15.013671 -4.0710945 9.192067 -7.492249 -0.91655374 -0.4413637 -2.2842386 -9.963371 2.6776452 -1.2121518 0.9877844 1.1188098 9.078085 13.968319 -1.9457904 -11.385965 6.7815638 -0.58992517 -6.074652 8.808231 0.21680212 3.3903394 9.495104 -3.073228 6.2159595 -0.25032273 8.459983 -0.7935048 2.207433 -2.0491905 2.2113023 12.034135 3.9600677 -6.433323 -7.145049 1.9235935 1.8076583 -7.066176 -0.06264712 6.138735 2.962581 -4.013186 -1.4061147 4.146831 7.1985245 3.584974 12.205317 0.35926408 -2.1621156 2.2029688 6.5490427 6.165506 3.927482 5.789908 1.7531585 -0.77027535 1.6412376 2.8060472 0.9328469 3.5275784 -5.4897165 0.9274828 -4.72787 4.1340175 -2.0980256 -2.1628997 2.5889726 6.23628 -8.859781 3.7393334 -4.5038075 -1.0305293 -6.010329 6.737596 -4.032892 -2.7931783 8.314365 -5.087908 4.7939353 -15.513928 3.4404016 -7.0481124 0.09133379 -4.238003 5.89501 3.3842654 1.9447677 -0.73610073 -3.9598882 3.245699 -2.336629 8.543156 -3.7138119 -6.6640067 -6.438839 -2.6195474 -2.5644355 1.3440782 -4.795468 2.4181626 5.6053085 -3.016063 0.098495275 -4.5498657 10.365625 8.951576 1.6547008 -0.16136089 3.2989528 3.1497493 -5.9314375 9.941172 -3.689864 -8.688937 -5.328501 4.6285896 -6.2892594 -2.7830992 -3.8574674 2.5463064 3.3949404 8.072614 -3.4078236 8.503292 -3.1335762 -5.1754575 -1.4169542 0.80109125 2.707955 0.7463844 12.829609 0.03262777 0.8122215 5.984751 -5.0055156 -7.7210336 5.4864306 -4.3198028 0.6078998 8.627775 5.400315 0.48030272 -2.6734974 7.9839444 7.698295 6.3331175 2.4597678 4.816415 -1.5021812 2.6024199 -2.0506387 2.017322 2.0919833 3.7006836 2.3285332	12,20-DiHETE(1-) is an icosanoid anion that is the conjugate base of 12,20-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a dihydroxyicosatetraenoate. It derives from a 12-HETE(1-). It is a conjugate base of a 12,20-DiHETE.
91858899	-2.3271275 9.6331835 5.842348 -0.016983446 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.138479 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.5018766 17.737724 0.6898061 -5.2229047 11.170491 -4.5837936 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.9962612 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348856 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058991 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.358305 11.021786 -0.6258317 -16.698606 -0.21127224 12.198044 5.784292 0.05041629 3.8765004 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976499 18.285799 26.465324 6.083322 7.5749354 -4.065649 17.140242 16.221907 -10.916312 0.7550254 5.9930053 4.4381948 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.432088 12.275757 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.7760358 -9.642932 -0.6868724 7.0062685 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962124 14.1577635 13.696691 -2.9476354 -0.7403699 -13.8894005 2.8463154 -12.124667 -0.41905326 1.3232124 -5.3204403 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199406 -1.0915827 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309734 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394156 3.0199468 4.5219154 3.552534 -3.9329987 0.7862262 14.385743 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.5699904 3.8585746 3.9902978 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430035 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.2677956 0.45074916 19.158459 18.623842 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264684 -0.6336343 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Galp is a galactotriose consisting of alpha-D-galactopyranose, beta-D-galactopyranose and D-galactpyranose joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp and a beta-D-galactopyranosyl-(1->4)-D-galactopyranose.
135886639	3.2219522 5.637899 -3.6097808 -3.0611582 -0.2419711 -5.0102053 -3.921369 0.9625065 -3.9097242 3.2638342 3.3848631 -4.137299 1.9005343 5.2567096 1.8951536 -2.554221 0.56562763 2.5571573 -4.1204596 3.8692117 -2.5405471 -3.2103305 -0.23772322 -4.358278 -2.1161554 1.0591921 -0.97654307 1.2091973 -1.4833939 -2.366404 -0.7578123 1.6692913 2.4691207 5.845621 2.6706126 1.6396817 -1.1126255 -0.2850725 0.5445942 0.21343613 -1.405863 2.0866108 1.7764672 0.32977268 -0.4369831 1.0573324 6.1400113 -3.542132 -1.3549623 -0.30850807 3.5667326 0.22502944 2.5242012 3.0365067 -0.9127464 2.4995425 -0.9559511 -2.2342784 -3.0677164 -0.63305086 -0.37893108 -1.6542658 -0.5529993 2.6649497 -3.4585445 -0.511462 -0.46918768 2.5784225 -2.9446142 0.12825532 1.2120082 4.4497395 -4.672829 -4.485289 -2.7203834 -4.1700354 -7.1496224 4.382192 6.2858458 4.168075 1.093722 -5.46869 0.82419705 2.3140602 0.21135662 1.4376011 0.49454942 1.75136 5.969766 -3.1978443 -3.8878164 -5.437561 -3.24685 2.1839228 -2.1502419 2.9952338 0.98800164 -1.4865353 -3.3690133 0.5205631 2.3518171 -9.943085 -4.937783 -2.7138066 5.2121334 -0.50561076 -1.9601152 -3.3809261 -0.4197739 3.0441496 -2.8071973 -1.5239031 -4.709758 -3.35645 6.3651133 -3.6760583 3.7213206 -0.17201 0.57583195 5.5889807 4.3183985 -4.497582 -4.7512045 -1.6908056 7.537563 -6.2476015 8.48076 4.1262865 -0.6875615 2.4134345 1.9048502 -0.10036174 -7.641763 0.8482027 9.139366 1.4210651 1.2918144 -3.1815293 2.5872319 4.032599 -2.863081 -0.43837988 -0.22813198 4.4215975 7.2949953 -2.8305213 -2.5524347 4.5858545 -5.5236964 1.8655714 4.7401147 -1.2098724 -6.260755 0.013480002 -2.5548139 -2.3895493 4.48201 0.84797686 0.47235668 -8.676562 -0.5553626 -0.3757987 -5.958672 -0.43447468 2.7382782 -4.8606787 9.413856 3.765213 0.9581904 -2.1112034 -1.7401577 -0.98145163 6.305634 -0.22635876 2.8043046 -2.085748 3.1813776 2.0293808 -1.9156691 2.3923473 4.1885686 -0.9879931 -4.8284073 -3.4309583 3.369677 -2.401653 -3.761365 2.3264458 -1.037436 -1.0439343 10.754755 0.52900773 1.0127482 -1.154785 -4.6204734 -1.7111707 2.536188 -0.8403928 -1.7117469 -2.8388586 3.1946087 -6.517373 2.130114 3.0503368 -0.82724935 1.2262963 0.5474845 -1.4909387 4.3046007 2.7076347 0.9018411 6.0914106 4.011637 4.5866675 6.7378707 4.684844 -1.5087813 0.50583225 -2.7662005 -1.5374464 4.194755 -9.118513 -3.3022554 -3.3134258 -6.623069 -2.2753644 5.269796 -4.1999855 -0.3544875 -3.3681788 1.1040752 5.9806256 2.000683 -3.3669262 -0.07404082 2.142384 -1.9386263 1.1391143 2.617913 -0.77379274 3.422882 -6.763126 -3.8343248 0.24898364 -1.1064447 -1.7508768 3.1857643 1.9122896 -1.5041223 1.9835224 3.4118733 5.083015 0.2231959 1.2238996 -2.6299179 2.0134013 4.982109 -3.7374432 1.7312518 -7.548144 -1.5228437 -3.5915582 -6.36627 4.108956 -5.3923287 -0.83110327 -1.1009289 2.4110026 3.4556658 4.9492106 -0.44566458 2.64538 2.7238207 7.329581 6.593444 -4.44426 4.3637776 2.3497443 -2.9478335 -1.7500029 -2.5390148 -5.0068808 -1.3711768 4.086045 1.7084591 -3.2252135 3.0158024 0.5501473 2.5333426 -1.404146 4.189217 -1.9184188 3.9578936 -0.6928197 0.2236205 -6.2795916 0.6235239 1.3479013 2.5147471 -0.06570081	Ent-Photinus luciferin(1-) is a monocarboxylic acid anion that is the conjugate base of ent-Photinus luciferin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ent-Photinus luciferin. It is an enantiomer of a Photinus luciferin(1-).
156852	3.6420233 5.587069 -0.5711497 -2.0006194 -1.7780212 -6.214678 -6.8222837 -0.99693507 -1.6575996 2.2366834 6.3335104 -6.0259957 0.41311997 12.282243 2.211599 1.8259574 9.8731575 1.4190254 -7.9357696 8.246322 -4.025455 -2.956702 -4.0277786 -5.5788317 -2.642344 -1.0970104 -0.5711879 10.045976 -1.8390106 -2.752358 0.6005422 -2.802918 1.2012974 6.607197 5.458816 0.007829085 -0.3973652 6.3203607 -1.8068746 -1.9814312 -3.3831055 2.7431548 4.544381 -3.7420933 1.3566221 -3.243896 3.4540458 -2.1843061 1.2307546 3.7896507 5.40613 -4.8555346 1.9833506 2.392767 -1.399468 1.4150352 -4.003695 -1.231284 -5.678702 -0.7693001 -0.24371782 -1.0689318 -3.8819134 9.49223 -1.0645375 -2.7666132 -1.5810121 2.0149176 0.84688777 -0.38349003 -1.9435103 1.5840954 -1.8644241 -1.6821493 2.0965173 -3.8445396 -4.9489484 11.749252 7.33113 8.115593 -0.974092 -4.6710835 -0.46495426 6.476353 0.7172283 -5.3210497 1.4722524 -3.8409617 10.824409 -5.2798147 1.352809 -0.667199 -2.0584536 1.0302476 -2.7842212 6.56621 -3.3921564 0.19726352 -4.368586 -2.0572023 0.21497443 -7.7453666 -8.406141 -2.0609322 6.588753 3.3758402 0.031283814 -8.344529 -3.5341003 6.9319086 -2.6232984 -2.5017843 -1.048073 -0.39937255 12.348089 -6.5338836 2.2076359 0.59918594 5.779167 5.2174735 2.9996104 1.3365935 -7.3890862 -0.77833897 10.76688 -11.054547 8.695906 5.438838 0.4256544 6.650912 4.6175475 -0.472576 -13.223055 5.6143756 11.343153 4.370673 2.508606 -0.23761939 5.8928475 8.280808 -4.10184 -1.4707855 0.5386819 3.6492112 7.266589 -2.3580744 -4.2083077 5.5776997 -4.1117625 3.5493975 2.0271697 1.7751728 -12.601023 0.2869892 -0.66661406 -0.22297883 6.4787483 2.7308297 4.89008 -6.3905067 -7.6817064 -0.8312521 -6.34983 -4.308031 -1.0037284 -5.120694 11.582059 5.8079753 -6.7307467 -2.4488492 -1.8347961 2.8505795 4.815662 -1.0462763 1.1825635 -1.2031853 2.1974864 5.7663746 -2.5037873 2.8998933 3.919317 0.79118717 -5.2713056 -0.14319058 6.371237 -5.4291773 -5.664453 2.5884316 0.39301974 2.8236427 8.249844 1.2649827 1.363491 -3.1993487 -3.7096443 2.0409195 6.287896 -2.5410826 -0.0070013143 1.7018261 5.1086893 -3.159928 3.4752514 3.335169 4.0841413 3.2195683 2.8090405 -0.95848733 3.2293723 5.855186 0.51004267 2.306375 -0.5488841 -2.2880092 6.0047197 1.8936459 0.57010853 -2.2466013 -2.8865442 -0.42341092 4.390499 -8.194435 -3.7113535 -3.0026171 -8.040684 -4.0326333 0.7025994 -3.101729 0.4749535 -1.0323662 3.6989062 2.441452 2.970958 -1.56147 -0.22601639 2.5637088 0.8814255 2.006624 -1.5887848 -2.9900963 1.3674377 -6.1897707 -4.8632035 0.8235537 -3.4532437 -4.3547707 2.0234053 2.9198275 -2.9794633 -0.19169858 4.888115 3.8915136 2.159745 -0.23208885 -1.071029 2.4949815 2.88771 -6.9806356 -0.0074440464 -4.4940295 -2.8521657 -2.1112456 -7.381642 0.9891956 -9.097011 -1.9768686 -2.383459 -1.403748 4.0029683 2.2976863 1.1238703 -3.2124822 -0.9498321 8.796552 8.831648 -3.9642818 1.3582947 0.8004875 -3.0165994 -4.969261 -10.538899 -6.074513 -6.9549756 4.639946 2.8556597 -6.116098 -0.114309356 -1.3110014 6.4212666 -0.88257384 1.7641039 -1.8816913 13.24191 -3.1217628 0.6535381 -7.204894 1.2912658 -4.022795 1.680854 6.6110144	10-hydroxycoronaridine is an organic heteropentacyclic compound that is coronaridine in which the hydrogen of the indole moiety that is para- to the indole nitrogen has been replaced by a hydroxy group. It has a role as a plant metabolite and a phytoestrogen. It is an organic heteropentacyclic compound, a monoterpenoid indole alkaloid, a methyl ester, a tertiary amino compound, a secondary amino compound and an alkaloid ester. It derives from a (-)-coronaridine. It is a conjugate base of a 10-hydroxycoronaridine(1+).
70678987	6.3188276 10.380838 1.6798648 -10.469292 -5.1271596 -7.5741277 -9.6283245 6.301201 -6.098217 4.4419975 6.812091 -8.768651 -6.175934 5.3816633 -5.6305985 -3.1430032 6.4042225 0.8690131 -4.775122 6.8952055 -10.5448065 0.4416542 -14.777092 -13.560496 -0.57906395 2.6582713 4.6731663 12.272257 -6.084547 -6.744312 -1.8331037 -5.3429766 -2.6940446 7.680062 4.743418 1.8965082 2.315697 9.406243 -4.6244373 4.1339645 -9.686607 -6.745254 6.156707 1.913081 -5.703168 5.0012817 3.836608 -5.764164 -3.4214206 0.51738524 7.815397 1.4807558 3.9490116 1.4327998 -1.4014417 1.6643885 2.7704558 0.23598965 -6.4127502 -3.264568 6.8189526 -7.16138 0.3327164 8.819141 -2.4741771 1.9024937 1.1056665 -2.6799598 2.1808739 1.0535117 1.8347012 2.6705735 -5.064421 -4.4048963 -5.12346 -2.347329 1.76702 9.042011 5.615715 6.360628 -8.284891 -12.099233 -1.3443961 5.4421706 6.716621 -8.94045 2.641765 9.420016 11.907785 -4.2469316 -3.7275763 -1.2229862 -4.7109632 1.3338668 -8.3583145 9.783105 -7.666217 -0.28058073 -5.796683 3.4338155 4.2784224 -6.722245 -9.351259 -5.8758826 -4.7505865 0.051042557 -3.8738477 -0.72156537 -1.240784 6.111049 -1.883202 -2.6698637 -5.2950306 -0.1362414 12.970126 -6.426441 -3.2213967 1.8761051 5.722101 6.8655868 3.7321908 -0.8900795 -8.365366 3.0191913 1.886875 -7.9574733 9.83009 12.634066 1.7970375 4.319149 5.252602 -1.2338212 -15.21309 9.499319 10.422968 1.3030907 3.1380236 0.7753046 14.431644 0.56888324 -4.4936957 -0.7020441 6.0094366 8.200912 10.092118 -7.0354085 -5.392436 13.0029955 -2.2307782 3.635057 2.678322 -0.6333502 -5.1397667 -3.3718753 -1.770274 1.1614408 6.4244814 6.7740874 10.1499605 -0.4061008 -11.791578 -2.0007546 -12.607826 -8.024226 -3.1656988 -12.375971 15.893798 3.810818 -3.7728455 4.2784047 -2.625332 -0.6497962 7.56431 -2.4619033 0.43546122 1.3076355 6.030079 9.811444 -6.6419654 -4.3859563 7.1139493 0.46147135 -5.9106865 4.7062325 5.626499 -1.1851289 1.031223 5.501652 0.7929908 8.059868 13.597513 3.8415675 3.7409325 -0.82214135 -8.870847 3.5775402 1.3291717 2.1075404 1.7128383 -0.44230065 1.3273356 -1.290812 2.83132 5.380579 3.961305 2.7614312 5.8362203 -1.1856984 1.0249504 8.11509 4.7228603 -2.9409893 -0.323326 1.5764292 7.0731516 -3.3186693 -1.9650023 -9.595816 -0.90417564 2.5958874 6.5578594 -3.8577108 -5.6971674 -1.5216173 -10.753312 -5.188471 -0.73299676 -0.6425388 -5.876218 2.1338072 -1.3660021 -2.5178392 -1.8758045 -1.257994 6.3280663 0.70326924 3.9780118 1.1195458 -1.8756416 -1.21747 4.5685315 -7.4156394 -8.956657 -3.1342263 1.4367031 -3.7513192 -1.2891582 5.792779 -7.3551407 1.7572321 16.55512 6.4260087 5.7087564 1.3348294 -3.9052088 -0.13258916 7.428639 -6.7203965 -1.2919147 -8.572149 1.4956923 -5.4402027 -0.065770924 3.5410993 -2.619411 0.7644531 -2.7096963 -2.4629493 7.794977 0.1644878 -3.959393 3.904569 2.4221723 6.2895665 14.12711 -1.1592495 -4.257886 -6.9708533 -13.130056 -3.111494 -9.793405 0.8668784 -5.307008 -3.1545439 7.241082 -3.7455063 1.2885953 -0.73583955 3.4709845 -3.0468764 9.593072 -4.067498 13.539277 -7.545647 -0.29083824 -12.432835 -3.1161458 -0.43427855 5.847867 4.9218235	Gadobutrol is a gadolinium coordination entity consisting of a central Gd(III) atom bound to a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent.
126843462	7.6827116 20.170877 6.736709 -7.8875976 4.965772 -26.315266 -3.49707 16.136967 5.9787784 13.285815 16.382082 -13.420312 -2.2959328 6.5814896 4.744426 -11.017396 4.0234256 -1.6371611 -31.113125 12.650204 -23.259653 -20.53368 -19.191425 -16.23705 -17.23991 7.2914634 5.504223 16.346313 -7.941968 -15.806855 -1.9968615 -4.4408193 1.9992175 15.216972 18.624346 8.069281 4.038087 18.255 -0.41301477 7.5518913 -14.847948 0.011068523 -3.380413 -7.486059 -17.001585 1.9005932 8.519529 -0.3596831 -5.32309 7.715813 23.83284 -0.80113757 13.706533 10.674306 19.412386 -4.4870505 4.0249496 -1.7830797 -9.891377 -11.265882 6.3384404 -11.212311 9.571535 11.345121 -4.2382917 0.10699424 9.580389 1.704533 5.0073776 1.7686071 1.5769324 9.161644 -20.082457 6.108385 -3.623773 1.5925701 -19.247864 5.624811 5.6272936 6.6111436 -9.332808 -12.897093 -2.382179 6.210893 3.426175 -4.124363 12.147485 10.43382 14.460577 -6.4960036 -4.6812353 -1.4074869 4.460391 3.9693422 -8.802075 1.9313976 15.221168 -2.2534902 3.3934777 2.5757332 10.395772 7.8884783 -11.071032 -3.4373393 -2.7851658 -5.038203 -0.5672658 -2.2287045 7.3237143 20.774496 -18.664742 -6.509271 -11.572333 -1.2085062 16.575191 -0.017977446 -1.79817 -0.46973455 14.297861 12.241683 19.32519 -3.9404197 -25.603666 -1.6939896 11.071292 -22.146444 28.961418 17.339857 -2.072855 19.24714 13.355258 0.9538564 -18.054388 18.382973 24.790537 2.5045187 7.3956933 -1.4620295 27.560514 14.2042265 -0.28850764 -6.7841682 3.6567903 17.870384 27.89586 -22.332893 -3.0246465 25.52887 -20.298237 2.7963252 14.52015 1.9785312 -23.246166 0.26328298 -4.129671 4.819422 19.520388 19.652594 21.387302 -9.920074 -14.305574 3.3802562 -19.371029 -11.738799 8.72699 -14.1208105 27.925667 10.700212 -18.95139 -0.7314942 6.289018 13.2218485 11.656874 -7.343541 1.8065763 -7.269368 23.894207 11.248241 1.5116433 -7.793508 3.210469 -1.1291116 -8.574785 -2.5892162 10.992419 -0.55360115 -4.1853557 -2.2886672 4.520854 0.44341013 16.34821 14.234616 2.7923653 -3.17674 -9.030984 4.713156 3.146257 -3.1914096 -3.8221114 -3.1737785 -10.549164 -10.818355 11.492018 18.085379 2.6845262 4.3025365 3.5371377 -2.0009458 14.64657 14.480659 3.4278655 1.9980855 -0.758782 4.972387 -0.36376753 10.881324 -5.9192967 6.3795333 12.960473 0.28322536 -2.0484855 -7.6796713 -9.0556 7.66772 -16.899885 -11.308794 -3.4478383 0.52808374 -0.03077279 -1.6819358 -1.4271744 14.275255 -6.0306916 -6.5735664 3.0717566 0.9435898 18.385517 -5.3790627 -1.834209 -4.5902276 8.92395 0.4039515 -1.883313 -7.658817 14.495737 -2.1254983 2.467798 -5.033433 -3.9250972 -1.546073 14.959295 8.931303 5.406744 1.1643739 -3.8604357 8.266028 5.712307 -19.847725 -3.3399098 -3.6082852 -0.115920044 -9.02091 -1.6188098 -3.6855898 6.278576 -3.0681129 5.593779 4.7351823 10.9868965 -7.305141 0.44984972 7.464338 14.917738 1.0545869 24.208399 4.310989 0.32119793 -14.075163 -1.1227652 3.3604772 2.1886954 -7.242761 -9.709948 0.74205005 14.833849 -9.099407 -0.28647524 -7.6426263 7.879056 -5.6821513 18.992495 0.58589387 15.458465 -8.239182 3.30341 -17.912672 -4.576463 8.826671 7.9060273 7.547904	3-carboxy-3-hydroxypropanoyl-CoA(5-) is an omega-carboxyacyl-CoA(5-) obtained by deprotonation of the phosphate, diphosphate and carboxy groups of any 3-carboxy-3-hydroxypropanoyl-CoA; major species at pH 7.3. It is an omega-carboxyacyl-CoA(5-) and a monocarboxylic acid anion. It is a conjugate base of a 3-carboxy-3-hydroxypropanoyl-CoA.
91855144	-0.36774358 5.4659247 2.094304 -0.3194819 -0.48500586 -14.329913 0.5710318 -0.8181182 9.408878 3.5025854 -1.049395 -4.2811036 -7.0206976 7.105351 3.2459123 -0.27565533 4.6862845 -5.923167 -17.694202 8.37572 -3.8446681 -10.8433 -8.382892 -3.4903316 -7.594508 1.8117865 0.8777199 4.9916778 2.0241737 -3.4135797 2.7111309 -0.54582775 3.0774806 6.6727057 13.400451 -0.808646 -3.4283533 6.493909 0.69361615 -0.47205752 -9.883666 2.6334915 -0.8038951 1.4528718 -1.8161027 -0.0976404 0.31156325 4.3139386 -1.9443728 15.258106 5.0714054 -3.142735 6.6170135 0.045966573 10.210723 0.924564 -3.1711614 7.270369 -2.6489434 -0.85357803 3.4051576 -6.3336415 0.19790268 5.0232115 -4.069386 -1.3589696 2.7525682 3.879733 -1.1219316 -6.9652753 0.22169589 3.2767267 -5.5814295 3.2340972 1.4944407 -4.873153 -11.728718 9.2657 -0.10008911 0.9541051 -5.934487 -6.1081667 -3.0155425 1.7366579 2.4696405 -1.7422596 6.936751 0.81430966 5.871796 -3.3423495 -0.26274487 -1.6693288 -0.91265213 1.2416071 -1.4636507 -3.1523893 5.8720284 1.8248012 -0.14256473 -3.4111218 6.6018815 -1.378461 -10.06633 -0.74728906 8.852212 3.5372715 -0.545354 1.6104134 1.2179856 2.6818156 -5.366932 4.5441413 4.364328 -1.7965236 11.8813505 -7.4904165 -3.376208 3.6512547 8.223254 5.4945793 7.0414395 1.9660811 -9.154085 -3.4707158 4.090107 -14.244529 10.447605 6.3747635 -10.232397 5.409232 -1.0990707 3.17717 -8.396254 9.823592 15.790367 3.3955247 5.172484 -2.6333797 9.964263 9.852429 -5.0024185 0.8138381 3.529767 2.3872135 14.674157 -3.7619803 -6.158701 10.891003 -8.993358 1.8111333 6.7145 2.7426035 -6.365247 2.2882757 0.0101515725 4.8533254 13.7236185 6.6765428 13.187337 -3.6902947 -13.021826 0.4886647 -5.4749045 -0.61427885 3.168833 -1.7220634 20.68058 4.9384556 -6.7060685 -1.1743395 5.9636474 7.8512096 5.634564 -2.055257 -2.172163 1.6015264 7.8267207 7.798428 -2.2341197 0.49495417 -8.318562 1.1294546 -7.994486 -0.2332174 0.96671945 -2.8168335 4.7075114 -7.309261 2.161394 -1.3960488 4.7271304 3.4347734 1.579264 5.170705 0.2156184 6.3830833 1.2459815 1.1514082 1.4692532 1.1298528 1.4406186 0.0014502355 4.157745 9.372543 4.612523 -0.16406347 -1.4932141 0.1582456 0.13889357 5.960615 2.2142923 -1.6303754 -6.22674 -2.5285616 -4.1234007 5.9936876 -0.25574657 0.40362725 2.8577049 -5.6553164 -1.0360868 -3.036236 -0.5945987 7.399194 -2.0356376 -7.9677424 -6.6792674 1.7122285 3.7806432 1.3089046 1.4246448 1.2492678 2.8171258 3.1089664 -2.292916 0.55738217 7.685771 0.4373498 -8.968674 -4.1754746 -3.6643422 -2.9882364 -2.0464354 0.21119584 6.7518244 2.0175307 1.109549 -4.5279317 -1.9988909 -2.4753873 2.4198265 2.4686391 -5.276769 4.5788336 5.2529306 6.842369 0.31800628 -11.429272 -4.850108 3.3221006 -6.2995515 -3.823656 1.9430386 0.08346681 0.4822495 -3.2509484 5.1529675 2.5473602 6.301913 0.2553477 0.83398044 0.490259 0.102478094 0.5170274 11.627157 10.438512 0.25354457 -4.940442 3.961723 4.6980968 0.9194971 -3.5274284 1.0726874 0.23641235 6.4290967 -7.269927 -5.3839865 -4.3095045 8.302613 3.0383499 1.781832 -4.451027 13.514427 -0.5364339 2.6816802 -10.983891 -0.82228434 -3.6657288 5.590358 2.8538961	Alpha-D-Glcp-(1->4)-beta-D-Xylp is a disaccharide that is beta-D-xylose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-glucopyranoside. It is a glycoside, an alpha-D-glucoside and a glycosylxylose. It derives from a beta-D-xylose.
45266760	2.5909505 6.115504 2.4892356 -2.315165 -2.0179436 -7.130458 -1.4374024 3.2974498 0.44267464 2.0954516 5.2290053 -3.52169 -1.1479104 0.7667147 -0.83374655 -2.2604015 -1.6608472 -0.20182762 -5.958693 2.4934905 -6.3206296 -5.543917 -3.9627194 -3.287034 -4.2628403 2.0584204 0.92609566 2.166228 -2.3222148 -4.409657 -1.7213728 -3.3377526 -0.83326054 2.574412 4.244741 2.9585407 -0.050292626 3.7806852 -1.9523296 3.150314 -4.126199 -0.5960956 -1.1120595 -2.1800075 -2.9013727 2.731187 1.9740057 0.30403692 -2.9502838 0.75626904 6.98237 -0.123237684 2.730426 2.632276 4.7117457 -0.8954934 1.4756083 -0.061796203 -3.3779614 -1.6160237 1.2313526 -3.204442 2.1073048 2.9593234 0.020780694 1.1586274 3.2174473 -0.4158488 1.2608123 -0.45913714 1.4371972 3.702623 -4.1045084 -0.20012225 -2.7039413 -0.17172357 -4.3747344 0.3405803 0.39891106 1.8477207 -2.0516417 -4.505013 -0.9859086 -0.5500604 0.32926193 -2.5118954 3.436399 4.5924163 3.3371458 0.81732637 -1.105963 -1.1176021 0.13771713 -0.101166025 -2.0739236 3.5369213 3.878888 -0.6396166 -0.2811581 0.42753863 4.1069984 1.0428532 -3.3137949 -3.104352 -2.4145114 -3.1819668 -1.5942806 -0.0650855 1.4939061 2.431206 -2.8201041 -3.3985448 -2.0295494 0.5648548 4.839975 0.7287073 -1.2080411 -1.2432805 3.3478458 1.4216555 4.7627854 -0.28953007 -7.050187 -0.46765903 1.4420015 -3.4512966 4.9204345 6.4115477 -0.28398767 2.1140957 3.0643487 1.1756119 -3.9834526 2.4563646 4.95755 0.23324008 2.5032 -0.9446217 6.809049 0.1664423 -0.26659775 -0.8462357 -0.7745094 3.7421157 6.1699076 -5.3931856 1.009714 4.7728915 -0.8457192 0.8499602 1.7209166 1.5910467 -5.871217 -1.9060378 1.5289329 1.8179754 4.400844 4.0033875 3.8628278 -0.59495836 -3.7702043 2.0232644 -2.3101547 -3.1253428 1.79091 -3.4587054 5.177341 0.29689562 -4.2724957 2.058151 1.6662762 4.822571 1.9242384 -1.9546033 -1.537998 -0.97165626 6.438236 4.360712 2.0490334 -4.640861 -0.1820988 0.37118992 -4.114798 0.416116 0.533057 -0.9853823 0.2819838 0.17766836 2.7608936 1.9481372 2.341928 6.0000362 1.1577115 -0.72287214 -2.3248644 1.057831 2.413138 0.7441244 -2.85726 -1.7662909 -4.3639917 -0.052906275 3.4516754 3.711666 2.3754888 0.5760127 0.4101286 1.348453 3.455789 3.198139 1.069768 -1.8187032 -1.0529954 0.7979789 -0.6793815 0.9158354 -1.8388915 0.74007577 4.9334373 0.12068236 -1.5469769 -0.5345786 -1.3228735 2.4506807 -4.6489606 -2.7989783 -0.6553296 0.624195 -2.7889013 1.1572884 -0.062419042 3.741229 -1.575574 -0.12734672 2.2334864 -2.8579605 3.748658 -2.207834 -1.2688551 -1.2739336 2.0677056 -0.030411877 0.16649227 -2.6578422 5.8148627 -0.22215599 -1.6424061 1.1550324 0.46580112 1.0726904 3.1740875 1.2273196 0.18414514 1.9168783 -0.5472826 0.095212534 1.3410379 -3.7947712 -0.03815276 0.5389422 2.2920067 -1.5818537 1.2326819 -1.2186563 1.3423314 0.21349382 0.52840596 -0.29468098 3.4650996 -3.3237667 1.113688 1.8203009 1.7604228 -0.47856224 6.088804 4.213765 1.3204621 -5.302838 -0.43318668 0.99161506 1.4076774 -1.8812207 -2.9706597 -0.24314353 4.873388 -1.9939593 0.16444248 -0.78157234 2.1618948 0.32145464 5.65965 0.30937293 3.7298906 -4.5197377 0.18803439 -2.996387 -3.8147035 1.7616282 3.8696427 2.6260233	4-O-phosphonato-D-erythronate(3-) is trianion of 4-phospho-D-erythronic acid arising from deprotonation of phosphate and carboxylic acid functions. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 4-phospho-D-erythronic acid.
104727	0.11093247 -0.0021164103 0.01666293 0.09462349 -0.07218363 -0.004451974 0.0064039025 -0.014181778 -0.0046942607 0.18776318 0.2341647 -0.14118977 0.07740009 -0.0027249772 0.06175433 -0.1775361 -0.025367746 -0.06048972 -0.08526839 0.08275768 -0.13005069 0.03468327 -0.12437416 0.09209146 -0.07223073 0.03440313 -0.10933113 -0.000791506 -0.14104196 -0.05791477 -0.09340086 -0.049859148 0.01115625 0.15867256 0.067209266 0.0035233032 -0.094004385 0.07043541 0.029094746 0.11520906 -0.041566808 -0.122532874 -0.024179699 0.092837535 0.011725723 0.15055065 0.21010658 -0.18554133 -0.2553266 -0.1694215 0.18154995 -0.07750785 0.14158522 0.12598991 0.07379963 0.12120324 -0.061778896 0.078298785 -0.1416278 -0.0424613 0.22064996 -0.12936516 -0.04325095 0.025675472 -0.034481723 0.057351474 0.022577783 0.13062629 -0.10126676 0.04040294 0.043004505 -0.10170285 -0.16643044 -0.07182843 -0.024743218 -0.11850412 0.015680542 -0.04629754 0.20410009 0.1402959 0.089368716 -0.021841891 -0.14814527 0.18322952 -0.10994423 -0.12289048 0.0052520647 0.13548137 0.14582825 0.12805745 -0.0039696502 -0.06503237 -0.1121772 0.033633385 -0.16543588 0.16018148 0.21520871 -0.0918842 -0.008735905 0.11573579 0.093249165 -0.009538627 -0.1579321 0.13105907 -0.03961965 -0.044019897 0.03672031 0.057771623 0.052731674 0.12245584 -0.22662568 0.179118 0.1024881 -0.051801253 0.051900208 0.15329596 -0.12991233 -0.19042309 -0.012269424 0.14145632 0.15592466 -0.0867445 -0.10855034 -0.09170316 0.048947554 -0.06377548 0.15817611 -0.03227378 0.044960782 0.14696471 0.0013069417 -0.096750356 0.016536381 -0.020170635 0.017312378 -0.10938098 0.24753098 -0.036140822 0.06299577 -0.021515083 -0.09757605 0.041747224 0.10093379 -0.024825362 0.11013663 0.05491805 -0.12042706 0.17285955 0.07419308 -0.07342469 -0.038782574 -0.117990434 -0.035841096 -0.07166411 0.07130914 0.017914228 0.028549463 0.03733667 -0.080134384 0.15688477 0.08979724 0.013467562 -0.20070793 0.15399297 0.07764776 -0.07381841 0.12516521 0.080681145 -0.08833261 -0.091391146 0.051213592 0.019430565 0.017854368 -0.008196216 0.036707606 0.030655678 0.18004948 0.101265706 0.008205712 -0.03783639 -0.095595896 0.17362864 0.012346994 -0.16922839 -0.045658637 0.063654274 -0.13056009 0.10646458 0.14660288 -0.021482065 0.15178414 0.21314791 -0.0010186401 0.044223126 -0.0729399 0.03859957 0.17247158 -0.05768167 0.035765287 0.011681662 -0.043081883 -0.15361135 0.16737208 0.20835997 0.0043882593 0.009437491 0.073195904 0.028981544 0.14758296 0.19823222 -0.16446805 0.123177476 -0.008855414 0.07296864 0.09454276 -0.016061539 -0.0700908 0.102136284 0.028977549 0.038244247 0.016652102 -0.22779153 -0.0034776027 -0.030751469 -0.044548895 -0.18060374 0.100916356 -0.16316354 0.16518764 0.060645092 0.061950658 0.21864088 0.05574851 0.11967011 0.10074847 0.038516276 -0.062459007 0.0048721167 0.022573149 -0.014199359 0.07180627 -0.14646925 -0.055297334 0.033030532 -0.15453485 -0.021230057 0.21154295 0.027477335 -0.16300525 -0.010073976 -0.070854366 0.1066397 0.20135094 0.11350844 -0.023220364 0.02498948 -0.024290185 -0.027869806 0.10009665 -0.0379339 0.10501099 0.031198215 0.0047699204 0.004405674 0.019091025 -0.14784256 0.062238824 0.07382899 0.16874343 0.0987564 0.13991567 -0.016138237 0.060390882 0.21488838 0.17474805 -0.12549122 0.16784324 0.14781585 0.024168212 -0.0717413 0.00072003 -0.16274758 -0.22507326 0.035057828 0.23048179 -0.097715825 -0.07328997 0.096441366 -0.009148411 0.11742746 0.30618823 -0.031433325 0.046920452 -0.13203652 0.068208314 -0.023395535 -0.15036921 0.14124614 0.2509414 -0.13373378	Aluminium(3+) is an aluminium cation that has a charge of +3. It is an aluminium cation, a monoatomic trication and a monoatomic aluminium.
46931118	3.806983 24.055641 -1.5635055 -3.1912916 2.0359147 -22.678772 -10.4557 13.851695 10.705995 4.7280493 14.080368 -20.929714 -4.009022 24.640476 6.8365583 -3.8418715 4.8383245 0.23959914 -34.00363 12.009117 -17.177238 -14.296424 -14.270464 -9.729437 -13.14349 3.0522375 -2.3752303 14.511963 -4.5840745 -17.537252 1.8018566 -2.4618886 5.3540187 13.25062 17.306906 9.006946 1.8259008 12.623203 -2.7427742 -3.467183 -7.7297945 2.7421753 -2.6930509 -12.744967 -9.643464 2.199392 9.223513 2.1993077 1.9104191 7.0521913 18.141754 -6.0056767 9.048333 10.132779 9.78524 -7.79661 -0.013768837 -6.833823 -11.990679 -7.8097153 -0.5737958 -6.0254984 6.283037 7.523543 -7.4891973 -0.7713084 3.8328075 7.52579 0.27310777 0.87020993 4.491103 5.6624084 -13.258344 -0.9592718 -4.4022856 -0.74855554 -15.955482 14.392198 13.039473 12.971916 -1.5312448 -12.307779 4.7804184 8.850903 -2.5373905 -2.292184 15.261188 6.76627 15.4206295 -12.153447 -6.159635 -5.5716906 3.9027472 -1.1720454 -5.015389 8.468518 8.749153 0.2350258 -2.070665 1.2143184 3.273031 -2.6257322 -17.728434 -1.8060417 7.946688 -5.7471104 5.73633 -2.163598 2.6848555 13.009918 -11.06508 -6.2894764 -8.116529 -5.9521923 21.796879 -3.5398376 -0.43713543 -0.48529297 14.488799 13.567453 16.714752 -0.8369386 -29.958519 -3.0771718 14.790013 -19.311249 28.313519 13.182407 -1.7226048 16.49241 9.717189 2.7684932 -20.90958 12.93074 30.610893 3.3601277 8.925629 -1.9887124 21.997976 20.351658 -1.1877936 -7.8481784 1.5376468 12.7238245 26.91629 -12.558823 -4.4483414 23.548252 -17.890701 1.7460363 15.604222 2.695145 -35.425148 -0.9237525 -2.2877898 1.6088712 20.78375 15.337876 13.432083 -12.719643 -7.1254845 0.95560837 -24.189854 -8.292093 9.804504 -13.484266 29.680737 8.582864 -9.362918 -1.6267409 3.1319585 4.7290936 16.421938 -12.51624 1.9133656 -4.346194 16.515991 8.56232 6.115585 3.5237257 -2.3427038 -0.7274843 -6.8465605 -6.19967 12.386807 -7.84587 -3.5745034 2.8215542 2.5439966 -4.205406 18.408007 8.571393 -0.67247283 -3.9864798 -9.055314 3.277431 -0.3052786 -8.530461 -6.176629 -3.5400376 -0.40723813 -10.358543 9.90186 12.921669 8.086732 7.60173 -0.083357744 -11.122852 12.979854 10.168725 6.2705355 8.306486 0.8112993 12.045424 0.45915994 8.871278 2.5836165 10.879086 5.0388446 -6.547133 -0.7256171 -22.532013 -9.341324 -0.2912506 -16.301348 -12.401512 1.4847896 -10.048274 3.1448386 -8.122935 0.664839 16.131948 1.1502628 -2.9518514 -0.5406559 -4.095159 12.01822 0.22646457 -1.36767 -5.6406746 5.6415267 -14.404411 -8.29846 -4.3338637 11.407856 -1.7690835 4.524218 -2.5619817 -2.1989417 1.414978 12.487168 11.130844 8.354187 3.4169083 -1.8499004 7.456125 1.220227 -18.035574 -5.7573757 -6.428141 0.44818485 -7.4904394 -5.8589745 4.8298 -4.9748893 -0.88984966 2.1353092 1.3048823 3.594213 -0.6797112 5.362793 4.1379576 2.0775976 0.5766055 24.179417 5.4972525 6.808464 -7.139571 1.432211 2.0771232 -0.91588587 -10.804783 -7.330361 5.1941137 15.0310755 -12.5765 -3.9863064 -4.4681945 10.827219 -3.6594524 5.6003714 -0.45400867 20.324076 -15.050903 3.7251997 -13.099121 -6.6425695 3.813421 2.3443503 7.050984	FADH2(2-) is the organophosphate oxoanion obtained by deprotonation of the diphosphate hydroxy groups of the reduced form of flavin adenine dinucleotide (FADH2). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a FADH2.
49859723	7.6127014 22.644295 5.2850375 -10.608492 8.17738 -26.236393 -4.6343594 18.564129 1.4607038 15.892582 18.468023 -18.60911 0.7335933 7.063114 4.9960294 -10.747705 7.5262914 4.1420293 -38.63357 13.175932 -21.49783 -18.83962 -18.24399 -24.72047 -17.75966 12.543921 4.4630384 23.849997 -11.060179 -17.077333 0.6612272 -3.122405 3.1586637 19.396372 24.514025 11.707928 0.62163913 28.01055 -1.2139744 7.6535854 -12.819561 -6.1711316 -5.5871086 -9.20745 -25.833582 0.4933086 5.462718 2.500173 -2.8720722 13.810373 24.376373 2.5315735 16.551271 15.088986 20.565369 -10.857964 2.9219341 -1.580071 -7.096517 -15.6301565 3.4113412 -19.559826 11.187187 25.638416 -0.24286516 -0.70796627 4.6985216 0.6072917 8.093884 1.0594751 0.93328154 5.5565596 -23.495901 13.145313 -1.6303887 3.8716247 -17.92136 13.965648 7.0772743 6.7173567 -12.669211 -9.707568 0.2240873 14.685893 2.9119253 -2.4906738 13.998288 7.7287607 24.37476 -15.539696 -2.3429384 3.072519 12.895783 2.113068 -5.702949 -2.0747159 14.959714 -2.4866934 10.144997 8.58813 13.552463 12.221913 -15.341555 -1.912615 -7.3006134 2.325594 3.0388374 1.1957906 10.94252 27.777033 -20.75224 0.515802 -18.164804 -4.43511 13.546561 -3.135686 -4.905002 5.1613984 17.446976 20.561153 25.837866 1.5313869 -27.8249 -0.32812282 14.548756 -32.808117 32.646175 22.467577 -3.961055 25.79624 21.193256 -5.127236 -19.887798 21.457174 31.463663 -2.3920603 11.297695 2.3261352 35.60435 16.512589 -6.2692137 -4.112464 5.562682 19.6839 34.063847 -33.464558 -10.954851 33.468975 -30.471706 4.57511 17.543865 -0.38835207 -28.685318 6.57348 -11.589347 8.467012 22.7373 27.827637 34.46312 -12.747382 -21.320477 3.464803 -25.905598 -14.534492 14.531409 -9.462459 32.629333 19.06231 -18.324652 3.152177 9.504943 17.4286 11.085085 -5.3289194 -0.18938251 -6.2972927 33.50463 11.832445 -11.028314 -12.08269 2.1959465 -1.2577085 -9.390672 -1.0775875 21.035877 5.3532276 -3.4093082 -4.7139063 6.533268 4.7531314 16.354464 20.58223 1.2766871 -5.795171 -4.6334534 9.62765 3.7397273 1.5063167 1.7792342 -0.33992714 -12.020178 -10.50322 14.716406 17.206 4.2681317 -2.8103502 2.7552392 -4.2601604 12.03019 12.505241 0.82053524 5.021411 4.925082 -4.2785063 2.2522826 10.088316 -9.9617605 6.4634786 18.841576 -4.6295247 -6.479224 -3.4217072 -11.962438 11.627521 -29.555344 -7.7312264 -10.133117 1.3219831 -2.8941402 3.5234227 0.18013516 13.285308 -10.429622 -8.369534 -0.49521884 2.3911228 25.788538 -4.045257 -6.8682575 -5.334163 4.268951 -2.3068814 0.9173832 -6.713727 13.285399 1.2396202 2.914395 -10.749639 -6.839086 5.9424396 18.768318 6.676589 4.233549 2.636954 -0.7998089 5.418911 9.49662 -25.665474 -11.310911 -6.5399137 -1.9671217 -13.35451 -6.0006356 -5.568714 10.10264 -3.7673922 9.972178 -2.550248 14.541075 -8.628895 -4.575699 2.7661111 13.245279 -0.7555426 20.708506 15.002188 -6.479705 -15.264644 5.949825 -1.789217 -2.8874772 -5.8697753 -10.454976 -1.105496 18.275469 -5.886181 1.0770824 -7.8158536 14.107979 0.16174658 19.204815 -2.54993 18.508951 -5.379409 5.6477795 -20.8673 2.4844124 8.37811 9.013334 10.491029	(5Z)-icosenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-icosenoic acid. It is a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (5Z)-icosenoyl-CoA(4-).
91193006	2.4698756 7.1593294 -0.020923689 -2.1323419 -2.2976518 -14.818673 -4.213138 -0.8500811 6.6275916 5.4233923 5.464707 -8.100288 -5.237361 12.821114 5.4341083 1.1957976 10.536831 -3.917472 -16.844501 10.758909 -7.455548 -11.023963 -7.9449625 -6.102871 -7.611065 3.8809514 0.6781475 13.978421 0.39334124 -4.159352 2.1477852 1.9934932 3.9002178 8.9193 12.927266 0.38204935 -1.8211058 7.1991844 -0.35023838 -0.3679007 -10.451276 3.6214712 5.312258 -2.4718585 1.2700593 -3.3424063 4.460418 -1.5583439 -1.632715 13.148424 6.8386016 -3.7456818 6.660074 0.29694635 7.269365 6.880431 -4.101025 7.2652817 -2.8528876 -0.118767776 2.8880036 -7.105604 -3.4229374 8.027947 -4.8893867 -2.3763037 2.6535778 5.4707246 0.51691175 -3.9921625 -1.0963827 4.3754296 -5.3292813 0.85727876 2.5527382 -9.362134 -11.334074 13.625173 6.0754256 6.5216856 -4.3834424 -6.9140954 -3.235239 6.125938 4.924881 -7.301403 4.5170383 -2.6076775 12.859245 -5.908664 2.346346 -5.2568617 -4.358837 3.3967636 -1.1240909 0.7708092 2.3305671 2.010683 -4.2184377 -2.8622603 4.9663363 -10.1806135 -13.389225 0.28692433 10.64194 4.754853 -6.8438487 -6.441414 -2.848353 5.792594 -8.342117 3.0427008 6.5081525 -1.1287427 12.824733 -10.560883 -1.07584 2.3712626 8.540569 9.806034 6.8571486 3.1095042 -8.047494 -4.996526 10.010312 -16.058586 13.858825 7.563148 -11.165248 8.154565 1.0833806 3.2169952 -13.425542 6.160863 18.143608 7.141714 5.9602137 -0.33204857 11.937299 11.800663 -8.900722 -0.6514254 2.4761858 5.4133005 10.977326 -7.6113834 -7.8598056 8.369164 -8.913248 3.2911797 4.4628167 -1.2271409 -10.36569 2.8069887 1.8757389 3.1845226 13.484943 4.3623996 10.087789 -7.318077 -13.332468 1.5211674 -7.8546095 -3.0830762 -2.990006 -4.397169 20.280958 5.187629 -6.276615 -3.8273983 1.00456 5.4890637 6.8705444 -1.1782547 -2.198617 -1.1656221 4.381958 10.185753 -4.505295 4.245966 -3.6302457 3.3440752 -12.791988 -1.672471 5.9114933 -3.1014132 -0.862993 -3.880504 1.5114055 2.3126202 9.530324 4.3911486 5.555432 -0.5461487 -1.6527027 4.0881696 6.2327003 -0.56482744 1.7602391 1.8763517 4.905266 -1.8500202 6.8594728 9.818001 4.6843104 3.4231443 -0.3248067 0.5303813 1.549736 8.046198 -0.06062668 0.86714137 -6.2877517 -4.8921638 2.7201838 5.568559 -1.1636156 -2.3873408 0.80880463 -2.9964254 4.306334 -8.27195 -5.159962 3.1844413 -1.3812915 -9.733689 -3.2024822 0.14968991 1.8431839 2.2417269 0.9849475 3.535085 5.276956 0.21951576 -1.9572216 3.3424754 5.263333 1.97825 -5.47737 -6.666677 -5.8964415 -6.3061495 -6.2396083 2.3705697 -0.5226592 -1.2225244 2.2490084 0.99909574 -3.1987915 -4.4683104 3.5977921 5.2208624 -2.697173 5.864031 1.3758478 8.904068 4.9251266 -11.132607 -0.9345552 1.1309137 -7.970255 -2.179199 -2.9493394 1.316547 -7.9032707 -5.0201063 3.09822 -0.2850389 6.9989085 1.5282024 -0.47687727 -1.7677608 -1.8212959 9.2806635 14.172824 2.696125 -0.7407783 -2.6497157 0.21112171 -2.7742498 -8.706891 -7.65451 0.22568996 1.8924042 5.255316 -10.684571 -8.372268 -3.990155 13.208973 4.6277213 2.0797257 -4.564327 16.380651 -1.1878908 0.36022526 -13.433991 1.372427 -6.565307 5.624466 6.6115336	2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid and a 2-hydroxy steroid. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate acid of a 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).
23670843	-2.5987074 2.3968725 -4.6638684 -4.141554 -2.729192 -8.395847 -5.9959726 8.4507675 -0.48501837 1.3570539 4.746113 -10.097178 -1.2881868 14.18184 6.160724 -1.861663 8.1182375 0.20161796 -18.141344 3.0016193 -9.313682 -3.8575008 0.50925446 -8.835907 -0.12394154 -2.4056005 -5.3946147 11.669687 -1.0588198 -3.5961523 -1.7033639 -1.8777727 6.8989215 3.9971642 3.019402 4.982646 -1.0168042 3.8724208 2.3721876 -2.626952 -0.76791805 -3.3346682 -5.687749 -13.0263815 1.9884714 -1.7192351 10.431566 -3.9829185 1.129267 6.328193 9.2737465 -2.4923775 5.7909536 13.687153 -1.6330738 -0.48613402 -7.1816015 -7.9859757 -5.318294 -1.8142147 -3.2247043 0.4236907 -2.462993 -1.470908 -0.13466448 3.9258213 3.318938 0.060676992 -1.9803756 9.4762745 3.773203 -2.210044 -3.3802433 0.42005488 -4.357199 -4.7030773 -4.573338 10.471282 18.449022 8.996384 0.053855598 -7.138554 -1.230887 1.3420714 0.33214328 -3.4643722 1.048786 -0.7830745 13.171796 -3.8468342 0.5675626 -7.740038 -2.1304812 -4.05152 0.005970642 4.0946646 2.2155116 -2.847414 -1.7146609 2.7218404 -0.014330585 -6.810633 -10.248631 -5.5009336 4.2551947 1.9294258 2.9998574 -2.4501288 3.3311322 1.3097372 -6.3197503 -2.1554546 -5.543179 -0.22807208 10.321383 -3.0000417 0.4200179 -1.1027361 9.958475 10.001652 7.278572 -3.3892012 -10.71385 -4.4114485 10.622112 -9.878875 7.7156587 6.556449 -3.483824 6.0829706 6.81548 -4.434357 -15.581745 4.7092733 15.45191 10.140115 0.13972664 -9.295744 6.3248234 12.0964155 -6.6729646 -2.9718258 -4.6045413 8.161172 13.454013 -7.6604996 -3.3824399 6.421249 -10.083631 -0.8535408 9.117902 -6.4879665 -22.481178 2.5636284 -1.6080911 -0.40723178 9.674253 0.346205 -2.667479 -5.993307 -0.8321502 -1.1874392 -7.07024 -3.4579735 9.628542 -5.967166 11.575838 6.103392 -4.3282237 -4.0191307 2.6139092 4.0392 11.614262 -7.79362 6.3044386 -5.0968266 6.6757855 0.20714365 -5.0666165 3.450571 7.006793 -1.4057429 -6.1243834 -5.6924767 4.8369684 -2.2510717 -10.486449 8.100805 0.2812343 -0.19639245 7.294819 -1.6878288 0.45299232 1.6287266 -11.894075 -3.91938 5.381019 -4.5116625 -2.9072144 -0.9452635 0.7899941 -12.890412 6.79207 4.490334 -0.36881554 -0.34347963 -2.3415906 -4.2873516 5.253197 3.2839887 -9.959576 13.141079 2.6218503 3.426705 10.254256 -0.24477684 -1.082073 4.313547 0.1948674 -1.3498703 4.7619715 -12.434522 -7.609735 0.1570945 -9.321031 -0.8036606 11.846863 -9.294975 8.15061 -10.632 7.5595045 10.592527 6.564751 0.27704504 -3.1331525 -2.1401315 -1.5090299 0.8757363 2.5213544 0.15817903 4.3404818 -13.692271 -6.921994 3.647225 2.3615735 -2.9134743 9.488628 2.4263182 -6.674934 3.861104 3.6764226 7.207799 11.96817 -0.9358225 -6.6102676 -0.46731266 5.4736924 -12.438862 7.050571 -10.443852 0.37374935 -3.8881896 -5.5759277 2.5693135 -11.596381 0.12311523 -2.9505994 1.8486047 3.1540575 5.239691 9.052476 -6.986681 4.0056977 21.387278 18.492023 -4.415761 5.8399215 6.320217 -1.7427 -4.3138022 -14.988679 -13.22995 -14.159222 5.992149 6.816362 -8.223816 4.09327 -5.1526546 7.8156705 1.1689448 3.0927618 2.397847 13.007956 -9.601056 6.9038367 -7.422951 4.8952312 3.3227203 5.1455464 4.6974373	Ethyl eosin is an organic potassium salt having 2,4,5,7-tetrabromo-9-{2-[(ethyloxy)carbonyl]phenyl}-3-oxo-3H-xanthen-6-olate as the counterion. It has a role as a fluorochrome, a histological dye and a photosensitizing agent. It contains an ethyl eosin anion.
54678950	0.18404694 1.2256478 0.5132389 -2.9924648 1.1471081 -2.8390324 -2.8548539 3.9153264 -2.2236404 1.7799041 4.2055016 -6.1553125 1.2355914 3.9149458 1.8778468 -2.5188944 1.3992053 1.8035872 -7.058223 0.89101887 -3.4278734 -4.3533564 0.33438823 -6.087452 0.26904315 2.2347355 -0.5128354 4.7823477 -3.4969323 -3.275529 -0.34619147 -2.190157 1.0648497 3.2249527 1.735073 3.3196886 -0.92611206 5.284412 -0.67787355 1.4204884 -1.5009395 -2.9346726 0.3881415 -3.526487 -2.1710083 -0.46032587 2.5545788 -0.5617495 1.107765 4.687398 4.213507 1.4925089 2.5046282 3.404093 -0.06558944 -1.1496156 -1.5994501 -3.248023 -0.48369032 -1.0625174 -2.3706408 -4.7968388 0.081557326 4.2749114 2.7211883 -0.08489254 0.1545397 0.055628136 1.0216733 0.76897395 1.4023063 -1.6844105 -1.3880267 2.1232305 -1.922029 -1.7271637 -2.2460592 6.2674255 3.0383253 2.549301 -1.347735 -2.1703858 1.2095921 2.0323412 1.0322492 -0.074361905 1.4509887 0.12842064 7.0643306 -3.20383 0.30777866 0.37201577 1.3416638 -1.2105753 0.74912393 -0.3995726 1.0803837 0.7844308 0.32297337 2.353349 0.673329 -1.1083455 -3.8660812 -0.61838573 -1.1364651 2.8962498 1.3401867 -1.26104 2.13382 2.0504925 -3.3820012 0.9629186 -3.089771 -0.513532 2.5395837 -1.6378753 0.38233253 -0.1366794 3.1070645 5.8162622 5.662934 1.1446059 -3.8981009 -2.2735534 3.8671396 -6.945635 3.4394324 5.1663914 -0.2471846 2.6563325 5.0290246 -1.790313 -3.9650671 1.2843126 6.5047145 1.8322122 1.1643784 0.4407938 5.357174 3.471498 -3.358633 -0.15476695 -1.0347605 3.2225113 6.872175 -6.7760854 -1.8525105 3.0541344 -5.0103874 0.41122973 3.9452772 -1.0616218 -7.182306 1.6276627 -3.457275 1.8250296 3.7854044 3.2954178 4.06271 -3.3745477 -3.3994582 1.0221773 -2.2995253 -4.3878884 5.9714193 -0.6994549 5.0357156 4.3951616 -2.2515295 0.48344058 1.6660058 4.3881893 1.9717827 -0.21380238 -0.4120434 -0.9177835 6.1060176 1.6216137 -4.939707 -2.3329797 2.2499123 -0.11140643 -5.170539 -0.73445797 3.767812 1.0828398 -2.7974477 1.7111621 1.637683 3.2997482 2.6817806 3.7621336 -1.1342261 0.48274028 -2.4184065 -0.25134018 1.2958137 1.6416695 0.5323453 -0.3744951 -2.0567613 -3.404634 1.4219652 2.4685128 -1.3041952 -2.525367 -0.24779603 -1.2765791 1.5285854 1.0094181 -1.9442785 1.8385535 2.538586 -3.0043852 1.1938051 -0.020754274 -2.493944 1.2698209 1.1198064 -2.673318 -1.1566172 -1.4906545 -4.309865 0.22001848 -7.684038 0.3051236 1.2227197 -1.6754925 -1.6793246 -1.3898817 1.7179885 4.1822886 0.5342048 -2.5977955 -1.6364422 0.04305779 3.124458 1.394222 -0.47344092 -0.7645347 0.39075416 -3.2122602 -1.5817791 -0.3283462 2.1595516 0.36171815 2.989001 -0.54766905 -2.745182 2.0737813 2.8014383 2.1771946 0.8502937 0.7995908 -1.3262402 -1.4548036 3.1806335 -3.660966 -2.5848656 -4.831751 1.1776584 -3.263484 -2.5816727 1.2711147 -1.2441324 0.2177794 -0.4227235 -2.4228017 2.650025 1.9601912 -0.15405712 -2.998502 0.4820478 4.6273794 3.718738 1.8865172 0.33046827 0.8261683 2.9399292 -1.8464553 -4.910823 -2.85556 -2.8591993 1.879536 5.2962685 -0.012412958 1.7976787 -0.97210014 5.1924205 2.906323 2.6618624 1.6337216 4.294914 -0.97630775 2.122942 -4.010432 2.440773 -1.604366 1.1396478 3.034866	4-hydroxy-6-heptylpyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and heptyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
46891780	6.9946804 12.712446 6.0053205 -12.777923 3.6493387 -10.869587 -6.985588 10.938045 -9.160371 8.92713 16.180378 -12.864095 4.266556 -4.681542 -2.031371 -8.833322 0.13172263 12.258508 -18.775629 0.1859172 -10.096569 -5.87649 -0.96583176 -21.747135 -7.6719737 12.441785 0.5096534 18.091959 -12.200619 -11.404483 0.8928067 -10.721869 -4.69753 10.269613 17.419703 10.6785145 -6.4734383 25.324545 -2.8502355 11.0112 -4.433125 -16.728931 -3.2112775 -7.861931 -19.30847 1.4555683 -1.5538479 6.0597095 -3.4030554 10.392343 17.801212 6.485125 13.006315 10.443258 10.209615 -14.843302 1.6858428 -3.1509144 -2.481868 -6.896176 -1.8118377 -19.398602 2.1482592 23.463284 9.549316 2.3986714 1.2382352 -4.3536544 11.185029 -5.5116563 0.926401 -1.0091655 -10.890629 10.027501 -4.563142 3.1982975 -6.709335 13.087521 4.15851 5.18021 -11.794219 -3.384958 0.9826619 12.785148 3.0021656 -0.7101832 8.073982 8.035774 23.442503 -11.9184 4.4789977 10.911789 12.181699 -3.370895 -3.4561691 -2.0910952 6.51987 -1.6766391 11.469254 11.392865 11.216382 9.251532 -10.0424185 -2.3871918 -18.149902 7.7335544 4.4135666 -1.906085 7.6815233 18.562263 -9.906329 5.9840393 -17.49746 -2.3956606 4.2943926 2.8381617 -6.8343015 5.8969903 12.866302 15.5114355 24.88811 4.424668 -11.768906 -1.279335 10.694344 -32.502033 17.983068 23.186522 1.8452842 16.573524 21.532784 -12.487453 -8.889133 9.792196 15.703328 -4.108342 9.398208 5.4195595 26.127783 3.589317 -10.758733 0.8462439 0.42526838 9.457452 21.797518 -29.107912 -6.1770077 23.616337 -17.320292 2.6279166 6.1336503 2.1681395 -16.022896 2.6282108 -8.12918 7.739981 11.280958 21.727442 29.600227 -3.4660494 -21.417614 5.567483 -11.742942 -13.424244 16.200796 -0.7322581 11.812781 17.960533 -13.308469 14.880319 10.264142 17.787413 -2.2700834 1.5617595 -4.4388156 -2.2867424 27.592316 9.327854 -18.15756 -22.051334 2.2230105 4.2903476 -8.867345 1.424281 12.747429 7.577161 -3.4145699 1.2406683 10.131209 15.133931 4.4858494 27.038067 -3.2785087 -1.4242425 -2.146576 3.1577673 4.8905764 11.91432 7.954506 4.409642 -14.942173 -1.5824717 7.599114 8.151241 5.2122703 -10.901581 1.5405316 -0.25469995 1.9300654 4.1951656 -9.939483 -2.0881748 9.290077 -17.560572 -0.74065477 -2.110302 -9.379034 -4.3965178 19.894794 -5.548413 -7.2399855 12.90152 -11.470817 9.499791 -33.69545 3.6309078 -11.323614 -0.32524288 -11.619475 11.933528 3.0975435 6.3073077 -9.112979 -10.857664 3.8944616 1.4411609 24.648916 -1.891688 -10.0107765 -0.47792485 0.07394856 -3.0111504 6.378486 -7.1197996 6.697574 5.3152795 2.0347054 -2.54362 -6.7132716 16.996529 12.253843 -1.1438962 -0.9173801 1.4889891 4.76175 -5.3483706 12.030022 -16.326967 -11.899137 -7.9250374 6.24497 -9.970837 -0.744762 -9.722027 13.5015 -0.84689283 2.0250788 -9.761813 14.973349 -6.9234886 -10.00852 -4.4095926 5.0733533 2.124969 4.777865 23.431953 -6.0428214 -10.800472 13.482268 -6.119255 -6.9152975 -1.3985136 -9.846798 -3.6675746 17.624512 8.0543 3.984792 -7.026877 12.170511 9.683063 16.034777 4.825839 11.985592 -3.0250638 10.024286 -11.888057 5.9760985 0.49354008 6.7161818 9.960316	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 34:2 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine.
18283	0.2246722 4.4485955 -2.1650543 -0.12155914 -0.61223793 -5.4247046 -2.4413662 3.6901608 4.4802036 1.7638819 1.4165696 -4.799932 -0.68185174 8.906019 1.4981933 -1.9840697 3.1639066 -0.4804229 -10.266456 4.723173 -3.355434 -5.297894 -4.198564 -2.1275542 -1.9262449 -0.5100924 -0.4374366 4.3161325 -1.027863 -5.329762 0.1458984 -1.2725734 2.99372 4.3554506 5.1134124 2.8789015 0.786515 3.8685417 -1.1714208 -0.70065063 0.2463965 2.1344135 2.5408454 -3.0969143 -2.1955845 -0.24114557 1.6117846 0.7323375 2.0056026 2.4987774 4.4044228 -2.2586448 2.8737288 2.3299127 1.122921 -2.2955658 -0.9736293 -3.681879 -2.9041264 -0.87040854 0.2073736 -0.55677193 0.8105282 1.458161 -3.4406 0.7526561 -0.72217333 4.9714866 0.38778567 -1.2434437 1.4244471 2.2293546 -3.2695284 -0.7345149 -0.7360913 -2.072078 -3.0355763 4.3924437 3.2667646 3.7917538 -1.4260124 -3.7772202 2.687939 3.1412857 -0.7560123 -1.7218196 4.355502 1.3476012 3.4724212 -4.3197145 -1.1303282 0.5591561 1.5363086 1.1863782 -1.6669524 0.7827415 0.4192713 0.57596964 -1.9787576 -0.6988971 -1.8906939 -1.912848 -6.5856814 -0.12856562 5.0721273 -0.029545428 2.8432288 -2.2806346 -0.8298887 2.7215757 -2.1231782 -0.96422493 -0.4593482 -1.545746 5.4663997 -2.415953 1.7019182 0.22714117 3.4296217 3.9387732 3.649136 -0.3278492 -6.6314344 -2.6151485 4.5468817 -6.093116 7.7098355 1.7783568 -0.3470613 4.7214427 4.042206 1.9086096 -6.6945205 4.9412518 9.269121 1.6882582 3.9057646 1.5862108 4.915838 8.081049 0.55186546 -2.210987 0.12315625 3.3041375 9.048405 -2.010216 -2.1957436 6.244986 -4.8482323 -0.24973202 4.1930943 -0.3005994 -10.624062 0.15330386 -1.2835249 0.24486864 6.251484 3.1739354 3.2615623 -3.8581574 -3.6898518 -0.43546334 -8.269607 -2.100662 2.8078237 -4.4293094 9.167421 3.775513 -4.602029 -1.3614848 0.80044836 1.0983613 5.2872934 -2.497725 1.16038 -1.9905336 4.069394 2.7835402 1.4936588 3.0964427 0.21849832 0.93934155 -1.5976938 -0.59910756 3.5268977 -3.285078 -3.3999853 0.9833157 0.21705353 -1.0228145 5.243794 0.9867337 -1.0665207 -0.4510085 -2.7891526 1.6789782 0.7415571 -1.9780586 -0.9843009 1.2950068 0.40448117 -4.731339 1.3890533 4.155144 2.146371 2.2284079 2.2213626 -4.654653 3.12457 2.7473328 1.5443949 3.070511 -0.021886602 2.273893 0.6737985 1.1826644 -0.525411 2.6515124 -0.81432205 -4.637973 -1.2231734 -5.88806 -3.5320373 0.017006792 -4.3807797 -3.726287 -0.60315406 -2.8734903 0.51167965 -2.900152 0.85651475 3.9278615 0.8357991 0.013846278 -3.0901275 -1.1883986 3.3148355 0.675048 -1.9574753 -1.8688284 0.46022317 -5.4363093 -4.7443786 -0.48995602 0.7443787 -1.8291761 2.25735 -0.80253315 -4.0846004 -0.9657507 3.3748887 3.594934 0.48874056 0.9480176 0.89232844 2.2004032 2.0160713 -5.5886817 -1.5005733 -1.4759835 -2.441692 -1.761821 -3.567215 1.9333578 -3.8098013 -1.539164 1.1514595 -0.8756303 -0.061906934 0.83117485 2.0303185 0.60375166 -0.56543183 0.6556779 5.33522 0.5059847 2.5751894 -0.18084362 0.19959274 -0.1551879 -2.527448 -2.161401 -1.6684303 2.2254696 3.051334 -3.4751432 -2.7163377 0.08082901 3.5776849 1.5563612 -0.917976 -1.5686885 8.434119 -3.3758245 -0.36554936 -5.402842 0.26465574 -0.69089603 -0.49547228 2.2466376	Stavudine is a nucleoside analogue obtained by formal dehydration across positions 2 and 3 of thymidine. An inhibitor of HIV-1 reverse transcriptase It has a role as an antimetabolite, an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral agent. It is an organic molecular entity, a nucleoside analogue and a dihydrofuran. It derives from a thymine.
131953103	6.8064413 5.241564 1.1682687 -6.4589486 -6.328607 -5.160321 -6.6783047 0.6389465 -4.1966596 7.5711784 13.669873 -6.1942844 5.594884 7.3511753 4.304383 -5.6737185 8.667969 -1.6634072 -10.228239 3.5800235 -1.2364452 -8.79155 -3.8774173 -6.585227 -7.8418922 1.4850063 6.956291 15.672537 -2.781872 -9.001293 -1.5435112 0.52407575 -1.6343911 4.7336674 12.317526 3.841783 2.5781376 2.1360102 1.0879655 2.4349003 0.101743266 0.89830387 5.282365 -4.724491 -0.30009753 3.396794 0.13713028 -2.5516486 -0.3923827 -0.58737427 8.207497 -1.7606794 1.0545615 3.3761852 0.94809484 2.5567265 -2.4676352 3.0212374 0.21807888 -1.978557 4.9087243 -1.2282898 -2.4637105 7.944877 -2.9161718 1.8373828 2.5475345 2.9918473 3.897538 -7.2534266 4.725248 0.962001 -10.846835 -2.8177629 -2.8488967 -3.721205 -7.498146 7.8160233 5.677962 5.006574 -3.5406618 -2.5461824 -0.93989575 7.6361284 1.2389947 -2.3255584 -4.916232 -4.7973475 6.7893376 -2.727632 0.6558253 -0.3590644 3.2121263 3.0821671 -1.2053423 2.492637 1.7165885 0.40115967 -4.360206 -0.4213649 4.924369 -8.347997 -5.366305 -0.79828393 -0.035412148 4.601299 -2.8727825 -4.4841638 1.9618338 3.2481718 -3.3726099 3.5439494 -7.356687 -7.1061 3.8085072 -5.333356 -2.4668024 4.1908813 4.161268 9.446551 6.1505823 -1.4496566 5.3717675 -1.2591989 5.8007402 -11.690206 8.149113 3.5965447 -2.6989067 5.8055005 1.316246 -1.7377264 -10.434357 3.315123 6.52476 0.7445734 0.94216555 -1.7817868 12.040725 9.086008 -1.8750974 0.50976264 -0.2758069 4.6770554 5.3467417 -14.303846 -6.3862386 5.6740513 -3.0695043 -3.205563 -5.3476663 -0.7090624 -9.064909 3.7385383 5.8529778 -4.7506447 -0.35486495 5.678974 8.6019125 -6.027752 -6.7413874 6.2330637 0.11884445 -4.441617 0.6116173 0.82919663 4.3578014 8.875213 -5.8409195 -1.263417 0.2194241 9.972663 -0.50544816 4.299638 -3.8440607 -0.733799 4.152721 5.953348 -0.77587557 -0.16301271 1.4256222 -0.584424 -8.919553 -1.4388204 -0.059892744 -1.7716398 -9.229984 2.1972387 -1.6985567 0.42969054 5.782795 6.927763 4.2321253 -3.3938656 4.9413486 3.9407957 9.317909 -4.2387347 4.164777 3.3451488 3.0237064 2.072226 1.6491 5.215318 -2.3459055 -1.1967694 4.721999 -4.2354364 5.5916286 -0.19977304 -1.0862793 3.746227 2.828326 -3.3169823 5.783317 -2.118006 0.8672863 -4.245784 1.5406785 1.8709838 3.4486203 2.7253196 -6.877348 1.5792037 -4.4406676 1.2590913 0.6159676 1.3040572 1.0300103 3.8510137 0.58975405 4.8100204 1.3307862 -4.956769 0.8938411 -3.172334 -0.8076121 -4.8839803 -4.1137156 -8.109436 -2.5142279 0.6369939 -2.61612 -1.9497807 -1.8851439 2.7744858 -2.2836642 3.8400877 -4.3990526 1.4543244 2.1829584 2.6756358 -0.8564337 1.1133473 0.24768372 -0.13998684 5.7075763 -1.5322556 -0.5820483 -4.500978 -1.9630337 -3.8380191 -6.286914 -1.1973058 -5.339136 4.6423645 5.557939 1.6912229 4.357312 -1.9031092 -2.1173854 -3.1043348 2.0038586 6.7956357 -2.2261636 1.6457115 0.55694765 5.683084 1.0945661 -2.5065265 -10.866322 5.974595 -2.5692146 0.06731157 0.7567042 -0.3591399 -2.796752 0.85337764 5.4919944 5.859303 4.6504674 1.9430568 4.607024 1.7168798 -3.395442 -7.182527 0.37405404 1.8917171 3.317476 4.11795	9-cis-4-hydroxyretinoate is a retinoid anion that is the conjugate base of 9-cis-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 9-cis-4-hydroxyretinoic acid.
44176409	-2.9431314 10.949183 -2.8214552 -12.072743 -1.8893214 -21.10543 -14.712546 10.183459 -7.0112095 4.5899425 16.400702 -17.088888 0.046690173 7.7402277 7.651321 -8.596893 6.664379 2.001676 -24.610718 9.199601 -15.635721 -14.474784 -3.0125163 -20.625238 1.699913 7.5041265 -0.8616478 21.785524 -3.8491056 -21.07157 -6.7854896 -12.403295 8.570039 13.557588 0.104362115 14.435635 1.9762112 19.011898 1.4058703 7.273367 -12.9188175 -1.2942237 2.6763935 -17.50112 0.35901296 -2.1721618 16.62958 -14.342183 -4.41041 7.771562 20.768494 -3.4708173 16.095713 14.765322 4.7861967 2.6440208 -6.157534 -11.026142 -11.176283 -0.6205607 0.35895243 -2.2278197 -6.060777 6.8934565 -2.6729836 3.5414424 9.040585 1.3154404 -0.9117752 6.269606 8.931812 2.0431752 -7.9211535 1.3137453 -13.088643 -5.266731 -10.458988 13.508642 22.164764 18.522173 3.5433037 -16.603975 -2.7010677 -0.4050995 3.4563572 -5.9770756 -1.8507468 7.816166 17.863968 -1.8100677 -5.854787 -7.771077 -5.4847736 1.0735861 -0.9135617 7.4860067 3.6386046 -4.176892 -10.696098 1.5549538 0.44802412 -16.148643 -17.937204 -8.75601 -1.5656633 1.9959325 0.7930435 -14.0158415 4.5666347 9.288576 -12.226671 -4.3544917 -12.992525 -3.4417572 17.907187 -4.463496 6.7029266 2.2907798 1.5298483 18.20887 16.651424 -9.542856 -13.363925 -6.4820533 17.505344 -22.345133 18.804674 18.666935 -3.4720945 6.224885 15.728478 -7.151088 -24.503363 10.8874655 23.624645 17.402407 -3.512303 -13.340859 16.77858 12.284927 -8.474873 -3.4408367 -3.6246743 8.061613 21.515884 -23.637974 -4.37868 8.526217 -11.144953 2.3065007 20.014442 -8.060504 -29.671436 0.0052003134 -3.0571847 0.69645125 18.38696 -0.91991234 2.4206617 -12.763097 -12.033513 -0.30884036 -12.076185 -10.637784 16.23252 -15.832207 26.703617 14.484537 -14.453066 -2.6988144 0.3221084 -0.23238283 19.65114 -3.9202235 8.949072 -9.213602 15.199048 5.673188 -12.576229 0.4179508 15.215538 -1.5065907 -21.649042 -5.689067 7.3355794 0.35667402 -21.639015 18.842056 -1.4183536 5.5913467 20.854002 2.5669055 -0.29547215 3.5155704 -17.483442 -6.212864 13.089946 -1.2475489 -2.4216428 -5.053998 -4.3042393 -22.014887 5.344726 12.94652 1.4466798 -0.5590917 2.4449282 -2.6097608 9.459844 8.908751 -10.644582 18.058933 7.800149 -3.9497886 17.852947 -2.4602542 -9.396387 4.574307 -0.073932506 0.15013735 10.378006 -18.071661 -20.74669 -0.3514342 -19.356712 -3.6182942 20.771729 -11.043556 3.773649 -11.139116 9.284439 23.930647 2.820699 -8.51038 -1.3736851 3.9681423 2.3876708 0.412624 -1.6713564 1.1252979 9.219403 -12.281271 -15.496116 1.908903 0.79351926 -11.260819 13.902075 7.662879 -13.221568 2.5571117 13.958033 14.163809 12.873102 1.1135012 -15.15919 -2.9453 14.174852 -8.427652 3.9913695 -21.126719 7.3715386 -13.809111 -1.9660711 8.809563 -13.204456 4.183149 -4.4161115 0.4805462 5.0364785 5.8998365 3.785924 -4.2894964 15.229259 28.854416 30.74679 -8.99527 6.690083 10.329272 -4.7542624 -3.4506924 -25.921326 -17.992088 -11.829646 9.774214 13.388937 -5.627656 12.092273 -5.7052097 13.999425 -4.179907 12.46719 7.195164 18.14074 -10.8263235 11.294605 -13.335221 5.698981 5.0278826 13.966668 13.211059	Calcium green 1(6-) is a cationic xanthene dye-based amide comjugate. It has a role as a fluorochrome. It is a xanthene dye, a fluorescein and an organic anion.
259587	3.8257043 8.61549 -0.7227032 -3.68643 -0.14717358 -9.616308 -7.1591063 3.667574 -1.3115785 3.297648 8.0270195 -7.100286 -0.7313377 2.9469216 0.40427256 -0.107702866 0.56682026 1.1287894 -4.699618 5.069381 -6.707774 -4.14366 -3.9182312 -5.8968287 -4.14005 -0.0049998984 0.07465782 6.3062425 -3.3595154 -3.2941494 -2.370951 -1.4953004 1.8270797 3.343386 1.8173932 4.024842 0.08116474 4.396202 0.6154616 3.0474393 -4.68737 -1.293583 2.5606313 0.95301944 -0.5806888 1.8747364 6.2682605 -3.5421915 -3.8172982 -0.3158774 7.0085793 -1.4312602 1.657675 3.1881843 0.20278412 -0.6819803 0.19953412 -0.1549246 -6.1105137 0.10040802 3.47676 -0.8503629 -0.41183543 0.6002686 -0.24112816 2.934898 2.9485037 3.705327 0.6321952 1.0906844 1.1275746 -2.266326 0.76829803 0.6638944 -1.6014314 -6.308487 -1.6322486 5.705636 9.476519 2.287034 -1.8816866 -8.337132 -2.1812305 3.0181637 3.5026503 -6.440226 -1.015875 1.1719675 6.1058474 0.11625734 -0.13526908 -2.110662 -2.0511532 2.9798574 -3.046612 3.824907 1.8204346 -3.7912028 -4.097005 0.8970752 -1.7067914 -1.7562518 -4.6971908 -0.8900549 -1.2585158 -0.21225011 -1.9478831 -6.0660725 2.3039799 2.7673588 -6.6929574 -1.5395577 -0.17267771 0.99871355 4.6109385 -4.316607 -4.197856 0.3887325 3.0262773 5.668892 3.1563282 -0.5503642 -5.813629 -6.648224 7.223353 -4.184291 7.1067047 5.8332143 -1.2759728 2.2929616 -0.934622 -3.7905567 -7.7010055 4.8090396 3.6542685 3.427129 3.2143958 -5.7225184 6.318638 2.8719122 2.4663484 -1.2217164 0.7205583 4.6963215 8.699205 -2.8395038 -2.3081489 10.200104 -1.5738103 0.84673077 3.9616847 -2.562046 -4.487734 -3.4245718 1.2965115 0.88479966 4.8957176 1.848648 1.0564444 -0.29349864 -5.699935 -0.25819078 -8.059238 -0.8100528 0.022733083 -5.433827 10.1138525 5.3147864 -6.7247386 -6.35949 1.4856724 1.264447 6.2638235 -4.480937 4.1435285 -1.4586374 8.057961 5.688616 -5.321408 2.6708777 3.0757797 0.5113852 -6.59375 -1.7835066 1.343644 1.3980842 -4.228771 3.2689164 -0.121382795 0.8712196 7.4603043 3.0411339 0.8640741 -3.039257 -9.666468 0.031297605 2.7929692 -1.1645648 -1.0621092 -0.03484793 -2.2129173 -5.5047216 3.4427989 4.293881 1.04605 0.9910422 3.5534482 -1.5031425 3.178916 7.0713787 -1.4558233 3.6693099 -1.208871 3.852233 3.8367584 -1.7092303 -0.7101915 -3.2163062 -2.5756738 -0.7227018 3.7700205 -5.299506 -5.1780767 -4.233175 -2.250864 -3.2586443 8.351965 -5.2667627 0.9135795 -3.3434217 -0.6494419 5.849444 2.3504655 0.94050616 1.7041705 1.9732755 -3.7577212 2.8200798 2.5259938 -0.03397791 1.7871128 -6.7561064 -6.008799 2.1567204 -0.7243969 -2.7426064 5.9563003 2.0127418 -6.0806613 2.5945122 3.4196386 7.7149944 6.687449 -2.6317554 -6.481348 -1.3773098 5.122861 -6.4311833 0.99527895 -7.7990375 0.8778189 -2.6199305 -1.3242953 3.0795205 -5.5056224 -2.2175477 -0.7904739 1.538294 4.7899513 4.263537 1.7914709 1.0311501 4.27696 8.36524 11.199705 -4.0329595 4.041899 -0.911687 -0.711622 -2.23752 -8.437782 -4.304062 -3.7744768 2.134553 4.2149773 -4.260133 0.5553675 -1.5458094 2.6158423 -0.4017952 7.1050925 0.8848385 6.1616683 -4.5911074 4.6444473 -3.1503966 -0.23209427 -2.206919 3.1128495 3.363006	N-(2,4-dinitrophenyl)proline is a proline derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is a C-nitro compound, a member of pyrrolidines and a proline derivative.
102242110	0.42611992 12.627242 -4.8318706 -3.3312306 -4.640987 -11.594187 -10.043937 4.4115734 -0.44431818 7.711052 4.7742963 -7.7447243 3.2418377 13.146839 2.325788 -2.6700704 9.389264 0.7264992 -16.362604 6.843679 -4.071673 -10.085257 -6.389449 -8.736283 -5.193721 -1.2402254 2.2002797 14.322235 -2.775604 -6.011716 -0.9522857 -4.285415 2.1750793 6.6058893 6.0941133 3.868169 1.8306166 5.2815 -0.39924413 2.2737262 -4.666167 4.6889977 6.461285 -5.3790536 -3.9241252 -9.201149 4.6430345 -3.4881597 -1.871014 7.2399535 12.830179 -1.1635466 4.298234 5.266562 2.8716354 1.9770447 -3.080158 -4.792759 -2.4667616 1.0100579 -1.1020857 -4.2623854 -6.5587673 7.1822176 -3.3153667 3.912749 3.7963455 5.7823033 2.4930978 2.800668 3.5325503 4.3520074 -5.033958 1.6902903 -0.2673497 -4.5991073 -11.090978 12.454544 7.7734165 9.616796 -4.1600027 -5.9444547 3.540288 3.7984502 1.4964265 -4.548601 2.6156232 -1.3817208 13.081516 -7.265965 -1.6718456 -1.8308891 0.2584239 4.0306277 -4.7877564 0.36738342 5.534467 -1.7636825 -5.256391 -3.3740706 2.962069 -9.116382 -13.461869 -4.2901673 5.169032 1.8423352 -0.58719593 -6.389944 -0.6369312 3.2311637 -3.6160152 -1.9944706 -4.8880897 -3.9123151 7.4464364 -4.9645004 1.1815386 -0.5211896 6.6541104 6.714869 2.2916167 -0.62108046 -7.1359935 -6.936898 7.0924315 -11.399321 11.63649 6.84876 -2.0513768 6.553275 8.312331 2.581163 -11.1877165 3.8069103 16.095188 5.2755046 1.1992083 1.1764522 9.953589 10.512464 -2.438763 -1.4862858 -3.8007963 7.118849 12.93744 -10.7671585 -3.511286 5.4484744 -9.047332 1.3546786 7.3753266 -3.8403735 -17.438057 3.1747632 0.6945133 0.1554673 12.242744 6.451705 4.407244 -9.198047 -10.357886 4.541039 -3.6909542 -6.175104 0.99564004 -4.73906 18.574732 6.6112905 -8.607172 -3.6901205 -0.6672174 3.1203756 8.243473 0.52874464 -0.40842837 -3.9319599 7.65791 6.2436647 -2.9312701 3.860371 5.5036726 -0.32138962 -12.995208 -3.6539252 3.3268757 -2.8839 -9.251093 3.1788704 3.3062782 0.73798406 8.170127 4.8341517 3.8736281 -1.2763271 -5.333042 0.644838 8.440094 -0.90053165 1.5072899 2.1918325 -3.9908504 -11.98539 2.2373083 9.303496 1.3943189 0.48371065 3.4863086 -4.510289 8.800118 6.1361284 2.3065279 5.5561476 3.648611 -4.401412 3.1645873 3.024605 -4.161737 -1.6682405 4.4734364 -2.345098 1.8196896 -6.6480412 -6.8221526 5.757895 -11.715505 -2.6719818 3.3841386 -0.52354765 -1.6804023 -2.6986094 6.1485047 8.068227 4.547534 -5.28636 -0.19371329 2.5548484 3.4791358 -1.7922299 -2.43739 -5.402872 -2.8392627 -5.823522 -7.395202 -0.6011099 1.4987545 -7.8178225 2.897428 -0.5221811 -4.762251 -3.5365913 7.0136685 7.5058327 -3.9312806 1.0393714 -1.1406156 1.58324 7.1470404 -7.7216997 0.03352979 -2.9933066 -2.9518743 -7.1604805 -4.3062563 -1.6530277 -9.388944 -1.1300688 1.7683665 0.6589682 1.3226292 2.4889321 -1.1367619 0.48111165 1.5059623 11.531776 8.99292 -2.7297692 1.4236753 2.8734603 0.9817491 -2.587829 -15.37776 -5.7469726 -4.2072115 5.4961157 4.578319 -6.2185826 -1.4934971 -1.4555944 8.39929 1.421777 3.2060714 0.2650414 12.746727 1.000734 1.7896982 -10.609784 8.376904 -4.1965504 1.1735555 9.470326	Lactucopicrin 15-oxalate is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of lactucopicrin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a sesquiterpene lactone, an oxo monocarboxylic acid and a member of phenols. It derives from a lactucin, an oxalic acid and a 4-hydroxyphenylacetic acid.
21363276	0.40518177 4.308487 -0.94786954 -4.7543383 0.37284946 -1.5502924 -2.5870278 1.121632 -2.4258516 0.26665193 4.176327 -5.617206 -0.56155765 1.1876669 -2.0953438 -1.7823123 -3.0860112 -0.59934634 -8.429814 2.1772952 -5.511001 -2.0600357 -2.4834702 -5.27175 -3.4780831 2.316168 -1.2110809 7.140483 -2.8753164 -3.972595 1.7546283 -1.2107794 -2.3132386 4.1936827 6.0104017 1.7860832 -2.386824 5.746411 -2.9113927 -0.052158058 -1.7747202 -2.1729598 -3.0395663 -4.285928 -5.88851 -0.85090005 1.0296 0.15381987 0.1907686 4.445252 4.239327 0.048546955 1.3850298 0.23464671 1.5647506 -2.0695312 2.3557522 -0.99812245 -1.7518694 -4.6014285 -2.900429 -5.7942896 5.231519 8.631488 -1.142362 1.5202191 4.088137 -0.71538424 0.993688 1.78517 -0.5164773 4.011404 -4.7227607 0.5172157 -3.6489673 1.6724557 -3.3387055 5.2154117 1.3785498 5.7071877 -4.098249 0.3638438 -0.7424901 2.0155365 0.7531678 -2.8625536 2.3348675 3.7336798 11.026847 -2.1939015 -3.5292668 -1.6884794 0.18225881 -0.2494703 -1.6079463 3.0708668 0.7535 -0.16123126 1.9627823 3.2765503 4.01247 0.7195424 -0.7083249 -2.3662245 -2.937148 -1.4272563 1.1762301 -1.3108302 -2.0058842 4.009107 -3.6190162 -3.421889 -7.8674073 0.92145 2.3969672 -0.03489846 -0.2895149 1.3595371 1.3399305 5.3150134 4.1189265 0.15981013 -5.3490486 1.4338106 1.0187023 -9.270205 8.547313 6.901039 -0.26457036 1.6471283 8.332943 -3.567103 -3.21126 4.8658767 3.85742 0.38669145 -2.8704934 2.4323835 8.522512 0.026483685 -3.3019464 0.37044927 -1.3839046 0.8255138 6.6805835 -9.49392 -1.4773909 7.0880804 -5.7328024 0.7146797 2.4506478 1.0564775 -3.9741132 2.2831957 -1.4264865 2.222842 3.3438978 7.0460243 5.997407 -2.9971654 -3.8714817 -1.1309872 -3.6457586 -4.866981 3.1313992 -1.9959055 5.697104 3.0443928 -1.8229299 3.1518478 2.26361 4.516662 0.5620707 -1.6747563 -1.9995165 -3.648125 8.675927 2.7301462 -6.3554606 -8.538202 1.1100713 -0.0029393882 -2.7058148 -1.274362 4.687001 3.753859 0.79630256 2.0638902 2.4874692 3.4907854 2.8396668 6.3751073 -0.63830024 -2.7192063 0.15996984 -1.8906825 -1.1596322 3.0334961 1.495366 0.010856487 -4.3781085 0.3149678 1.5261598 2.425008 2.484003 -0.36346042 -0.34472775 -0.5602373 -0.75274104 0.44553706 -2.0614245 -3.730894 -1.5811163 -1.7492622 -2.9002023 2.7949932 -1.0231934 3.2673173 4.7745585 0.9697766 -0.22082034 0.6907564 -2.7010286 2.1700077 -10.069019 0.8896999 -2.9405138 0.10228631 -3.0433342 2.9153728 2.0323284 4.546779 -3.4334934 -4.372869 2.9047587 0.2877787 6.188313 0.33107904 -1.5033735 -0.63508224 1.5923166 2.2359223 3.4955559 -1.9470135 3.5519168 0.095001414 -0.9036168 -1.5197104 -0.9532701 1.9669524 1.7304004 0.4444182 2.6429412 -0.5639332 -0.27480814 -0.43460828 1.8093445 -6.090494 0.73182976 1.7388414 1.543231 -1.2157491 0.49303216 -0.8461997 7.406669 0.6837281 1.4161481 0.7006909 1.706152 -2.2307723 -2.219969 -1.8188674 1.4138085 -1.0721022 7.8174667 4.6711206 1.1462874 -3.7463546 2.0314806 -0.57072717 -1.0966243 -3.268001 -2.969032 0.5998713 7.2483726 0.13079496 0.2553653 -0.5785576 2.618823 0.29962176 3.820719 0.9617996 5.814711 -4.8294764 2.766745 -6.6112866 -2.335955 1.8913649 -0.06509358 2.278845	Jeffamine ED-2001 is a diamine in which two primary amino groups are at either end of what is essentially a poly(ethylene glycol) (PEG)backbone, consisting of blocks of ethylene oxide and propylene oxide. In the diagram, m ~ 39,; (l + n) ~ 6. The compound is one of a series of related compounds commonly used to crystallise proteins. It has a role as a crystallisation adjutant. It is a jeffamine diamine, a diamine and a polyether.
12306150	6.8919697 3.1156383 -1.5478888 -2.2623198 -5.8807836 -0.69003916 -5.5732813 -3.3449626 2.4975402 10.228098 11.670098 -8.307045 -4.546637 15.139109 3.6929169 1.5634754 17.359062 -3.2382586 -9.768929 4.57472 -4.6614017 -13.382369 -9.828854 3.3697383 -10.47645 3.913676 -2.0552194 18.461538 0.118125066 -9.151646 4.2547035 4.105015 -4.131877 6.0809608 15.03714 -2.9704733 -1.8143882 5.9919896 -7.2998796 -1.2099681 -8.415739 5.6792555 18.224699 -5.277448 -2.0234425 -2.9150214 1.4420496 -2.0816631 -2.1557055 5.3445177 6.369338 -8.535031 4.4905715 -2.1254387 2.1808524 12.783167 -1.691834 11.771981 -2.2784104 0.5952111 9.710662 -8.457995 -3.4294987 17.662981 -4.6751666 -4.728224 3.0800257 5.45859 3.948727 -6.3351755 -10.080445 0.34461996 -10.1133375 -2.7097347 7.669886 -5.7561073 1.8077946 13.207293 4.265896 5.491179 -5.462172 -0.5470621 -1.0566691 10.288524 3.179519 -7.4526305 5.0000753 -8.766133 14.885123 -4.6050487 5.983121 -1.9623303 -6.131586 3.184846 -2.072103 8.614522 -3.1263518 5.5621815 -5.9232974 -4.0576353 2.8125856 -14.822104 -7.0517197 3.2930794 7.5801215 8.571148 -9.292354 -13.156712 -7.029042 11.654754 -9.938467 7.420002 4.6179256 -2.2132523 10.484271 -8.68772 0.8520208 -2.7868729 6.625017 10.462521 1.8628951 6.9577055 -3.589588 -2.3737447 12.428247 -14.853293 12.9938755 1.8027339 -4.164166 10.657719 0.9815434 2.0944257 -13.658726 3.902567 10.2055 5.60131 5.386846 3.9380171 11.702028 9.066496 -7.9752192 -0.0923686 1.390177 5.2873282 -1.801306 -6.9685116 -9.04187 7.3250775 -5.188229 -0.9894854 -9.274137 -1.8349609 -8.01096 4.693466 7.305484 -4.01446 4.658693 4.839526 10.018772 -6.239174 -4.8403063 3.364946 -7.968518 -3.809554 -16.38314 1.0033729 10.83837 3.6771188 -6.861405 -4.618785 2.129681 8.0750475 -1.5708666 2.4005723 -5.9155674 -4.866844 -4.743694 9.219259 -3.0968018 2.4614694 -6.8927727 6.1452737 -9.250729 -0.0634243 6.843351 -1.5106344 -6.328547 2.6828487 2.0033627 2.1614249 9.613583 6.3066897 6.0332093 -9.083065 7.445255 0.59365517 8.531201 -3.0532186 2.8087382 5.1917963 5.5951567 5.257966 6.498563 11.486985 5.649009 6.33583 6.9008813 -0.2664152 1.7220991 6.753613 0.6181134 -3.5425346 -7.960029 -9.850219 3.6549103 2.1148586 2.4882278 -4.730296 -0.14758444 4.6296663 8.034602 -6.758833 -5.707954 -2.7268457 1.7121614 -11.942155 -4.913759 1.6771876 1.3488634 9.588712 -3.0477116 -1.2157111 5.570775 -4.4332256 2.0959935 4.963878 3.5280712 -0.25391135 -3.8747451 -13.3819685 -7.236669 0.57991606 -7.269081 3.1630578 -9.67549 -2.5085342 -1.132619 9.567033 -4.37467 -8.336269 2.296203 1.5215505 -2.7535987 3.0947678 0.51695216 12.051836 6.578342 -4.9857755 3.0521576 -0.007836036 -11.776809 5.2252226 -9.047646 -0.9294755 -6.6384344 -6.1970987 1.6984695 -2.7813401 7.8734303 -2.7837195 0.0066411137 -3.8865457 -4.821822 10.857118 7.9156384 -3.249271 -4.9371166 1.3116572 -5.0675645 -8.496928 -14.717462 -5.0133433 -0.35954112 1.6965139 -2.7693086 -8.000207 -15.878788 -0.48044285 12.89943 6.174271 4.3745074 -3.1237016 15.381509 4.62979 -6.961347 -15.769546 0.3270879 -4.3888483 0.61476135 7.945022	Taraxastane is a triterpene resulting from the migration of a methyl group in ring E of the oleanane precursor. It is a stereoisomer of the triterpene ursane (18alpha,19alpha,20beta-ursane).
135886616	-2.1907594 5.865413 -4.2169433 1.1310266 -1.7699714 -3.915787 -3.29146 1.1314005 1.4292941 0.63967115 1.6065216 -5.645881 0.20743807 7.849029 0.4381383 -0.5159897 0.1167877 0.4614036 -10.426956 2.6167848 -4.264069 -3.815169 -2.6211948 -2.2618823 -4.3476877 0.5710001 -1.4244119 2.7765977 -0.16356468 -3.7549217 0.9391028 -1.0299358 2.0987937 6.6682734 6.051172 3.7774134 -1.0485157 0.60088 -0.3625501 -2.6277738 1.6795654 0.2528646 -2.9867084 -3.9344835 -3.3243196 -1.6909126 2.0403893 1.7342018 1.796212 2.3523002 3.4802427 -1.9493895 1.4920771 3.0008578 0.799237 -1.3453864 1.613879 -2.7710476 -3.0039625 -1.8687825 -1.0950696 0.16488203 1.8130834 3.4372036 -3.0003097 -0.7453616 1.7922528 6.016132 -1.9321817 0.17286144 0.5265509 2.2502787 -6.3601017 -4.048667 -0.800995 -1.0082208 -3.805474 5.550604 5.1964955 5.8584104 -0.31253237 -3.8803535 2.834248 5.2657356 -0.70447844 -0.40316898 3.067421 0.52086157 3.958269 -4.357873 -3.428086 -2.660696 0.8424509 -0.30967802 -1.8337139 4.822211 0.829363 -0.4438094 -1.1435261 0.009506419 0.35682198 -3.4778812 -4.7908835 -0.8834083 5.7021666 -1.5244994 2.7491112 1.0669025 -1.2736281 2.9717076 -2.7198112 -3.3990946 -4.293834 -3.469794 6.3838134 -1.3812573 2.4834886 0.11833348 3.2104502 4.7352815 2.642222 -0.84493816 -7.835238 -1.4824626 4.3266726 -2.939909 8.585126 1.2946943 -0.5791394 5.182968 4.430907 -1.2111549 -6.936816 1.8609124 9.301256 0.040258005 1.7616397 0.015641488 6.2779775 6.154762 -0.068262845 -3.6898143 -0.8451489 5.0556145 5.4214263 -0.36134258 -2.880357 5.4865355 -5.1541777 0.11186619 3.0274506 0.61279285 -13.322388 0.6886856 -1.8668664 -2.3666224 7.5452323 1.9900492 1.3478216 -6.849782 0.18234763 0.54539907 -6.273898 -1.761098 3.0462148 -4.1218333 6.984915 4.296091 -0.43978852 -1.5059824 -1.913294 -0.25403088 3.8123033 -3.5261025 1.5683832 -1.6838888 2.93402 2.583921 1.5905579 2.2304304 -0.5880715 -2.3257537 -0.639398 -2.6772747 4.8329625 -4.6427445 -2.424452 3.867294 3.5163293 -1.7342601 6.9838066 3.3700056 -0.85863644 -2.4490528 -2.138726 1.0750461 0.85068595 -1.826296 -0.27374676 -1.5288054 2.5585175 -4.043258 3.437418 3.8794398 1.0174266 2.8486066 0.8842933 -4.5022087 3.7924883 0.6077383 2.980085 5.6893053 3.6618311 4.4816775 4.841596 3.7528284 2.322552 4.198294 -2.6031377 -0.66486365 1.3901079 -11.560544 -1.7819395 -0.75208247 -7.4813004 -3.4626212 1.9500015 -5.259699 0.78597623 -3.2611058 -0.6696679 4.4483495 -0.09507033 -1.5274824 1.162882 -0.5913221 2.7653363 0.021304771 3.5537376 -0.8777874 2.1816 -4.919599 -2.2406256 0.0038140714 0.2993317 -2.11672 2.1891055 -0.8421002 1.0144306 0.21918848 5.830123 1.579004 1.1326514 4.4566884 -0.6773009 2.1598067 2.4327128 -4.683153 -0.10839367 -2.166361 -1.2121116 -2.6568847 -6.5056825 3.1031659 -4.2780566 1.5604334 1.3613807 0.44307548 2.422479 1.6439469 0.44530618 1.1776869 -0.93061763 1.5269908 4.445566 -2.2625287 4.3258514 0.7660967 0.08015771 -3.5061 -2.7744002 -2.6137772 -0.682339 4.0234866 4.399543 -3.761674 -2.492807 1.5836293 3.0972524 -2.3379126 0.17947015 -2.324233 6.287274 -4.045985 -1.0656416 -4.584777 0.3104938 0.14830992 -1.1827166 0.86887103	2-amino-6-(1-hydroxyethyl)-7-methyl-7,8-dihydropteridin-4-one is a dihydropterin that is 7,8-dihydropteridin-4-one substituted at positions 2, 6 and 7 by amino, 1-hydroxyethyl and methyl groups respectively. It has a role as a bacterial metabolite. It is a dihydropterin, an aromatic amine and a secondary alcohol.
3082052	0.839608 6.0130653 0.4235766 1.4450134 0.58224446 -8.99954 1.1804178 1.8810003 4.2552767 2.4471235 1.2257782 -3.5407991 -2.9834635 3.3342292 1.4007349 -1.2029788 2.1019366 -1.8261025 -11.345828 6.1406875 -3.623037 -6.5827556 -5.9836626 -1.7744693 -5.6421742 2.0141602 -0.6887484 2.735426 -0.017265536 -2.9161174 -0.2299878 0.6441322 2.4732203 4.391953 7.987509 0.19570053 -1.0343145 3.996102 0.53092444 -0.96113694 -5.581894 2.8707244 -1.0721253 -0.70385885 -3.9292471 0.7946418 1.2848097 1.0583067 -0.8805971 5.323531 3.9446268 -1.3136246 3.3273516 1.4159423 6.30928 -0.5320743 -1.937736 1.595956 -3.2248666 -2.7162235 1.8645481 -3.288443 2.1373742 4.867157 -2.4711554 0.56026375 1.0701932 1.8032486 0.5928291 -1.7559938 0.4439958 3.5901117 -5.6247816 2.2653837 1.2884598 -1.0185288 -6.1432285 5.19051 -0.6567751 1.4966494 -2.2503657 -3.3318577 -2.0203276 0.9488782 0.18483894 -0.750469 5.2249923 0.7879449 3.9246006 -1.9883269 -1.3087391 -0.84566045 0.8037436 0.5487389 -1.4173563 -0.7615033 5.785698 -0.33475226 1.5865885 -1.338984 5.0030527 1.4754817 -5.9469314 -0.34136158 2.2514257 -0.15831922 1.7761965 0.4368736 1.9822938 2.8925126 -3.430722 0.9979826 0.717033 -0.37332332 6.2472258 -3.119428 -1.3013083 0.1376074 4.269222 3.1599407 3.7944949 0.62835884 -8.632912 -0.018301893 1.7929355 -6.834986 7.1893787 4.334352 -4.051483 4.15559 2.0344222 1.7954652 -5.2163877 6.1588693 10.3526125 0.61518085 4.8680954 -0.6098143 6.324166 4.878709 -0.92885333 0.38917682 0.6918676 2.2216241 9.35401 -3.3310623 -3.6918914 8.523082 -5.8609962 2.044762 5.7121377 1.2104043 -5.8473053 0.5931683 -1.368519 4.10959 8.142565 5.2907624 7.0818067 -2.8627431 -5.804137 0.13367894 -5.6162305 0.062526435 1.8853667 -2.8462875 12.316138 2.4728854 -4.083792 -0.80158335 3.5336676 4.6912274 4.551809 -1.7282233 -1.2174174 0.30242082 6.2161264 3.5260112 1.3059362 0.6446374 -4.0780296 0.35364035 -3.8832412 -1.1184576 2.3962948 -0.4382355 2.9656842 -4.2600865 1.0967778 -1.4716583 3.0958915 3.4370975 1.8712016 0.79890275 -0.24271594 4.4419465 1.5371574 -0.3343991 -1.4937613 0.009859636 -2.0833619 -2.2733107 4.2150846 4.5450687 3.4376128 0.8259785 -1.0753496 -0.05942914 0.9129865 4.5649633 1.7588356 0.05623678 -2.9416218 -0.80662465 -1.3403522 3.1014714 -0.956802 2.4682436 4.177056 -1.6927944 -2.1778874 -2.7495437 0.06640485 4.189666 -2.07647 -5.0219765 -4.9539857 -0.3863798 1.1732876 0.61935085 0.41095662 2.3956745 0.4922038 2.2000062 -1.8548157 0.014268771 5.389214 -0.8200978 -3.6398995 -2.4260933 -1.4600512 -1.4186959 -1.1653608 0.08836402 3.9392455 -0.035606094 -0.6173593 -3.218143 0.026947573 -1.3424757 1.836437 1.1090679 -1.3190082 2.4729912 2.4569335 4.7041087 -0.8072894 -7.3599744 -2.6261306 1.1509607 -3.3132162 -1.6120979 0.295939 -0.10810402 2.2509646 -2.506175 4.2087526 0.72077334 2.7134411 -0.838469 -0.34029388 1.9939096 2.07793 -3.4456744 6.4745183 5.9012904 -0.39353147 -5.3561034 1.8639394 1.8770603 2.708251 -3.4313009 -1.298224 -0.23827644 2.996147 -5.5522213 -1.1541704 -1.6938316 3.6266136 0.17819025 1.8037744 -4.4097414 5.455654 -1.1616858 1.8301861 -4.5732565 -1.8426712 0.53311586 2.7529309 2.8829715	5-phospho-D-ribosylamine is a ribose monophosphate having the phosphate group at the 5-position and an amino group in place of hydroxy at the anomeric centre. It is a ribose monophosphate and a ribosylamine. It is a conjugate acid of a 5-phosphonato-D-ribosylaminium(1-).
104787	-4.4180994 7.706199 -8.531655 -1.4357327 -1.7342725 -9.676249 -3.59579 2.6430602 -5.3764334 4.3993974 5.0008307 -11.980161 0.4800127 6.9274616 0.0010022521 -3.478632 4.8106885 2.578814 -13.737025 5.857351 -9.004675 -11.187368 -3.3481987 -8.016041 -2.9308884 3.8390994 -0.92274207 7.5474772 -5.496988 -10.350765 -2.67105 -2.7471354 5.6056294 9.061433 4.548583 6.667804 -2.7574353 -0.42577866 -4.46312 3.6606526 -3.3127077 4.6997914 4.0032997 -5.446309 -10.300111 -3.1020546 6.8191357 1.866362 -1.6411396 4.258138 7.2335896 -0.93353784 4.700449 6.690823 -2.1140552 3.393059 -1.5308018 -2.552211 -5.310859 -1.7608069 0.48712608 -0.55575156 2.5609088 9.090826 -8.559008 1.8193872 5.5569396 8.751733 -3.5406396 0.025933653 -2.6470256 9.204467 -11.7062845 -5.648615 0.5375558 -8.29797 -8.488094 9.359349 9.517053 12.736919 1.14655 -9.328029 0.33055252 9.522597 0.9453022 -1.7592363 5.299642 -1.0589768 14.046457 -5.1211987 -1.6055741 -7.934525 -3.1419723 5.602246 -4.4430246 8.867964 1.4624046 1.4320142 -11.830166 -2.2536683 0.72023976 -10.500043 -11.438619 -4.9207516 13.635813 0.38239712 -1.3092058 -8.043845 -1.8810629 11.623493 -8.084246 -7.0463514 -10.94322 -4.908112 10.609685 -6.684454 9.497537 0.13310218 3.7236128 12.480887 3.1191971 -2.4605744 -12.762037 -3.2563665 16.87138 -15.404127 16.113014 8.993204 2.0856183 9.0873785 11.389202 -2.202318 -13.3776045 7.519083 17.349161 3.4732642 1.1002312 -4.045335 11.359948 9.412555 -4.5646987 -2.3544335 1.196044 10.516598 18.799526 -10.443917 -6.779749 9.173514 -10.7778015 -0.20604679 8.507932 -6.7100425 -20.505411 1.807671 -0.91852534 -3.8115 14.466263 3.1993766 6.849748 -15.260464 -5.5998807 1.5885551 -14.989724 -3.9776452 3.0813289 -6.4953694 23.181692 9.011751 -7.820266 -9.924836 -2.7625728 6.1039934 10.715637 -1.8957906 1.0850712 -9.772246 10.280994 10.090724 -10.715917 -1.196318 6.5781784 -1.5077587 -11.753098 -5.262757 10.52576 -2.542245 -9.578704 7.5804276 4.1528983 -0.63984716 18.386084 4.6582265 4.6764936 -7.493712 -5.187585 0.70685244 8.062844 2.3187308 -1.4883424 -2.634508 -1.3222768 -13.894078 7.0248046 10.715269 1.1066718 2.3735838 6.2714906 -4.2618365 7.2498136 4.987767 5.300647 8.598262 3.9008737 0.15559235 12.168571 4.675354 -5.446098 1.9420444 -1.9446951 -2.22886 7.984533 -14.73929 -10.063818 -3.9367785 -15.815662 -5.1014543 5.277377 -3.0503473 -4.6941547 -0.52290213 1.1040264 12.287693 0.5930568 -4.564121 -1.3218322 0.312087 0.75859064 -0.8147909 2.1521258 -5.260628 2.7798882 -7.3382173 -6.413434 2.3364367 -3.2426968 -8.573751 4.099545 1.5373269 -5.6462374 2.1313694 10.113849 9.989835 -3.8995624 2.2245932 -8.642498 6.872194 11.509517 -9.406913 2.2347667 -7.9609904 -5.6132216 -8.1971 -14.2609 4.19889 -9.208495 -4.527054 2.2074168 5.1594787 8.546969 2.4349277 2.1761513 -2.8391125 0.17964096 14.764177 13.556832 -7.3340187 3.5857968 8.081658 -4.6531076 -6.315664 -16.17349 -10.18166 -6.8071632 9.700191 10.060496 -7.6902995 -0.4633509 5.4528136 13.520201 0.75002277 9.58977 -6.982381 15.885632 -2.2587304 -1.4364281 -12.82889 4.8431497 -0.89217067 4.054442 6.3140182	DPDPE is a heterodetic cyclic peptide that is a cyclic enkephalin analogue, having D-penicillaminyl residues located at positions 2 and 5, which form the heterocycle via a disulfide bond. It has a role as a delta-opioid receptor agonist.
5274623	-4.02594 4.0610633 0.9259515 -2.6102438 0.6605482 -8.501717 -6.037104 0.27033722 -1.4850454 3.6146271 7.727956 -10.197452 -0.31404442 12.543277 6.9065356 -0.2235377 4.7485995 0.4266478 -12.505754 6.66786 -3.807952 -4.787868 -0.5443251 -8.354779 -1.5773624 2.7631729 -0.27455527 11.445617 -2.2420955 -2.292668 3.098781 -3.4197369 4.08385 5.551477 3.1269405 3.5026917 -0.3095684 5.1310177 -0.28745174 -1.7801372 -3.3046856 1.2969859 -0.18417561 -6.5361714 2.1808374 -6.750351 6.625113 -4.5110416 3.1359308 8.17453 5.611811 -2.0797212 5.3588805 3.2131839 1.2401536 1.1940112 -5.170557 -2.265872 -3.5302372 -2.891658 -4.4860983 -3.6094599 -3.6729722 6.277666 1.9720321 -4.6164474 1.7162275 1.4812579 1.013104 1.3617196 1.5492364 0.1376695 -1.3673078 2.6715093 -1.3734645 -4.0932236 -8.179604 12.449541 7.0486803 5.689496 0.22449319 -4.357207 -0.06031406 -0.7539914 2.4899845 -1.4568985 -0.7530489 -3.4522653 12.445688 -4.065516 -1.7313453 -3.6660516 1.6927187 -1.2444054 2.3105607 0.9738314 2.5205765 2.3048208 -2.0650418 -0.36349612 1.788455 -6.5075035 -8.743845 -2.1645994 3.7945712 4.14277 0.8100184 -5.453441 4.254031 2.4607182 -4.8924723 -0.9824272 -4.857173 -3.0277803 8.993911 -5.099639 1.1796546 -0.2545539 2.5355883 6.731058 6.9826565 1.818999 -6.2912 -0.80705607 8.475592 -11.922306 8.137848 6.3132834 -5.56123 4.069776 3.6298041 0.5076085 -9.045284 2.7788339 11.719244 6.261825 -0.08559421 -1.623621 7.3946877 8.184318 -7.132129 -0.4672695 -0.6114068 3.91197 11.71469 -10.163361 -3.0636978 3.1239984 -8.83067 4.521673 8.711492 -2.4997606 -14.45508 3.055644 -3.470395 5.0757036 9.047899 2.667547 5.5481663 -7.906921 -8.157809 0.57774585 -3.0094802 -4.218394 9.321044 -1.8679847 12.203374 6.917686 -4.7112966 -2.492092 1.593191 3.5747278 6.575568 -2.3081048 1.4646739 -2.70982 5.599292 5.160162 -6.398858 -0.005188927 3.0047987 -0.6932539 -8.824748 -3.9258227 5.3048124 -2.776242 -3.8006017 1.4906543 1.5006682 2.408761 3.065852 -0.19295135 0.83385694 1.4537104 -4.814695 1.5132699 2.9419446 -2.3233128 1.4137044 0.29668224 2.5336952 -6.256006 4.045024 5.943443 1.1966039 -1.6976694 -3.252465 -1.6082261 3.9215357 3.7844977 -2.364428 4.621148 0.69459134 -5.419674 2.2469049 1.4523293 -2.2610664 4.1080155 1.8030132 -4.4720016 3.9120197 -8.072636 -6.3145175 2.1188946 -8.248129 -3.4851997 4.3329506 -1.0053862 0.057435747 -3.5264435 4.760545 8.706103 0.9870113 -2.8808637 -2.8605254 0.5395721 0.3180082 1.3286556 -2.2735882 -1.8151586 -0.19345042 -6.3780518 -3.499501 -0.77542377 3.2997115 -0.7103772 2.8487537 -1.2759749 -3.0622609 1.5636337 2.681601 7.0260677 3.5362053 1.6706775 -1.7755079 -1.4150352 3.2471538 -8.662469 -2.139989 -4.7094636 -2.420454 -7.0144653 -3.914154 2.9027865 -5.817755 -0.18154296 0.0013926923 0.76591855 2.1669247 3.970309 1.1650116 -4.247371 0.9226188 7.5031085 11.164884 -0.010045815 3.8936348 4.0149894 3.8525226 -0.056684293 -10.944667 -6.0707617 -7.071162 5.5589247 9.706609 -5.7537165 3.0895846 -1.1169326 9.319789 1.2972704 0.8505775 0.8536601 10.035136 -2.3686574 3.8066988 -6.528347 1.4423466 -3.625115 3.3075712 7.415479	(2R,3S)-dihydrodehydrodiconiferyl alcohol is a member of 1-benzofurans, a member of guaiacols, a guaiacyl lignin and a primary alcohol. It is an enantiomer of a (2S,3R)-dihydrodehydrodiconiferyl alcohol.
10092532	7.404354 6.5112176 -1.5280484 -3.094096 -4.5556664 -3.0065985 -6.206189 -1.2021958 3.1306612 7.2937336 9.881182 -8.8936615 -3.4985273 15.208094 2.1385627 -0.85760814 16.297886 -1.2582178 -10.875674 5.476932 -2.5783553 -12.141484 -10.0522785 1.6515117 -9.572081 1.9400576 -1.6839657 15.861371 0.34344876 -5.778501 3.583597 1.407819 -0.87573695 6.5152283 12.652424 0.09679434 -0.93745697 4.77982 -4.1182756 -1.9032238 -7.606626 2.9728673 14.213343 -4.8044662 -2.2790766 -2.2917457 2.5408723 -1.6297741 -2.7272696 4.3457303 6.713975 -6.0894337 4.756738 1.1290557 1.2962134 10.324905 -2.2149386 7.557209 -2.2524257 -1.2682135 8.441112 -8.658206 -4.920033 13.321565 -3.1837351 -3.0630863 3.3019876 6.0915914 1.8925736 -3.6595159 -6.8229995 0.1592175 -5.967414 -2.253344 5.805619 -5.1425953 -0.45292914 15.364797 5.7667007 5.957371 -3.5617328 -2.7161632 -0.49393833 9.784654 2.3933852 -5.9317865 4.881376 -6.5436125 15.306328 -5.616247 4.6439795 -2.9070501 -5.7929077 1.1125505 -2.9704015 6.5304723 -0.31064725 5.28682 -5.745433 -2.4985554 2.11685 -12.765732 -8.732351 0.82965714 8.045015 7.320072 -6.6148868 -9.404694 -4.0569715 9.51904 -8.968914 5.995069 5.196725 -1.583222 10.52824 -6.3745136 -1.4482983 -3.4879541 6.9085474 10.244419 3.5591984 4.5791903 -5.9263215 -2.526865 10.111908 -13.177553 10.76603 3.343441 -3.1399868 9.03041 0.76910734 1.8298477 -10.381659 2.634056 11.96246 6.217598 5.928358 3.5926106 10.457744 9.168365 -6.4265447 0.4044966 1.8351954 5.564189 1.1394404 -5.4055114 -8.999781 6.605724 -4.570748 -1.6410556 -4.5360684 -1.8386734 -8.935192 3.004348 4.81064 -1.9934541 6.720872 4.606611 7.1308036 -5.1401024 -5.3574104 3.0135863 -6.9165654 -4.6479754 -12.004364 0.6081046 12.521479 2.5697947 -6.06268 -5.6186423 0.7688487 6.8319287 2.0145545 0.19947197 -5.3194957 -3.0955622 -3.0003319 7.0859118 -2.5192451 4.4057393 -5.3953233 4.6574297 -9.561582 -0.6083021 4.8276286 -0.48603716 -4.5508337 2.3055584 2.587515 1.76997 8.717688 5.2380033 4.317865 -6.466606 3.485195 0.8557151 8.40201 -2.120876 1.3342816 4.378562 4.4727077 1.6929142 4.847911 10.17702 5.1551337 5.197721 5.5145774 -0.9053412 3.7418716 6.8987737 1.3771756 -0.48500043 -6.004897 -8.479969 3.2246928 2.012753 0.67064583 -3.6825233 -0.013282426 3.3021665 6.5201406 -8.875266 -5.1662927 -1.2327962 1.3329805 -10.794082 -1.7861428 0.8111335 2.8014636 5.2495008 -1.2090963 -0.41828537 6.1448298 -2.3686366 1.4315622 3.1236372 3.917642 0.18687043 -2.7912636 -10.4929695 -7.3154974 -3.1959562 -9.251267 3.1849666 -6.0902066 -3.1866906 0.21322924 6.71875 -4.850102 -6.2308283 2.796078 2.8368306 -2.1372445 0.83990383 0.50832313 9.161565 6.213208 -5.2041025 2.1743135 -1.8024552 -10.126165 0.26715058 -5.8060236 1.4757028 -5.8769784 -6.109143 2.0489213 -0.8717955 5.760824 -1.7271698 1.191009 -2.0239365 -3.4532106 11.723598 9.664144 0.20872122 -2.0008025 1.3821883 -4.3445654 -7.3308296 -13.459456 -5.308867 -1.1541568 2.4565654 0.6880409 -7.717896 -13.638621 -0.69878405 11.991881 4.5649133 4.002482 -1.7858753 15.273962 4.741427 -3.9246123 -15.330159 3.082119 -3.8761902 1.4449307 9.060878	Sesterstatin 3 is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an organic heteropentacyclic compound, a primary alcohol, a scalarane sesterterpenoid, a secondary alcohol and a terpene lactone.
70697868	-2.834593 10.118622 1.5198253 -2.1620228 1.7542534 -24.44151 -5.982957 3.050749 10.395028 3.5074832 5.2897983 -12.437996 -9.048352 17.124304 10.050138 -2.9715352 9.737387 -5.399374 -31.702837 13.60936 -7.6376634 -18.339157 -11.516773 -9.170751 -7.441961 1.0826652 -1.0387692 13.067879 0.044629768 -7.653594 2.915044 -1.4994528 8.138159 9.319972 16.240929 3.5392795 -2.8898702 10.733318 2.2938201 -2.9853275 -11.526184 4.9157224 -1.1125686 -5.042183 1.5655723 -4.0510945 8.07459 -0.89117086 0.060765162 21.512114 12.320042 -2.8588176 12.152668 4.3724947 10.535108 2.6845891 -9.778741 1.688939 -6.9801006 -1.6685233 2.3793705 -8.868295 -3.7184014 6.3116546 -5.014046 0.32122475 4.561769 5.4105525 -1.8645322 -2.5142775 2.0205896 1.4851943 -5.715031 5.310185 -0.6131019 -8.032724 -19.742498 21.582714 6.3937974 8.03994 -5.0735273 -10.682162 -1.5987755 1.9764979 3.722334 -2.3406577 8.376107 -1.8612654 16.02959 -8.491761 -3.1774325 -8.414073 -1.7746904 0.34394944 -0.3745313 -3.5097494 8.0893545 3.5015302 -3.9145625 -2.6398888 4.765006 -8.805654 -18.457375 -3.6575837 15.041278 6.6590643 0.7587394 -3.7346535 5.037397 2.2476957 -9.029926 3.8260732 1.2240878 -2.864201 20.738358 -12.288696 -4.1018643 2.1106062 12.931106 13.283729 11.755495 2.1061134 -14.0992155 -4.203476 12.248708 -23.754425 17.595053 12.498383 -14.25833 8.583132 1.7244039 5.3556294 -15.069827 13.307324 28.19662 10.109221 4.2504916 -7.46626 12.352353 18.733244 -8.188923 -1.3565987 2.5008514 8.661685 26.349962 -10.492672 -6.8879666 12.223438 -17.3624 1.2994006 16.526937 -0.4684149 -20.919216 4.70446 -3.8414452 6.9977593 19.636902 7.3343544 15.236508 -12.097624 -16.575285 2.000969 -7.6906023 -4.9898076 13.612095 -4.6668696 33.786366 10.071268 -9.127302 -5.2459874 6.1833963 10.184175 13.158044 -5.592171 -1.8941395 0.38431692 12.901594 9.685139 -6.053667 3.7733977 -5.331536 0.6055902 -17.688198 -4.029552 4.7375126 -4.05832 -1.5397472 -4.1647053 1.2206826 -0.8646787 11.506829 0.8367355 2.0244107 6.720624 -5.7682877 3.569844 5.9429564 -0.3918446 -0.51551056 0.22946474 2.0837889 -9.535606 5.930102 14.143623 5.3445516 -0.29792923 -4.4128017 -1.8797803 4.2248535 8.600478 0.30735707 3.5112777 -5.6312413 -4.355415 0.46705413 9.493993 -1.9574115 3.6050959 0.6964119 -9.492494 1.4222192 -11.195731 -6.901842 2.978891 -7.0343046 -9.732078 0.62499464 -2.1997616 8.066031 -2.507105 4.220761 9.042164 7.389972 0.24760628 -6.251761 0.089682356 6.3123474 1.9452062 -10.828108 -7.80911 -3.3124366 -11.715177 -8.964753 0.15677914 9.012402 -1.1150057 5.7317605 -5.5628467 -6.636383 -0.6483081 4.394298 9.178785 0.119627416 4.6463594 1.5265409 7.5484796 3.6581233 -18.116386 -5.396459 -5.1690946 -8.270243 -10.106806 -1.6343684 5.7368045 -7.139511 -4.0319824 2.8052483 4.145346 6.8304296 5.277652 4.0444455 -1.9514432 0.84308827 9.629335 23.70379 9.407362 3.5652106 -0.5261737 5.4971123 3.8013341 -9.343948 -10.196428 -5.0259686 8.389754 12.146387 -12.6606045 -2.6991668 -5.5443277 17.906754 4.603493 2.830591 -2.4021904 22.841028 -2.7001321 7.0007854 -16.724699 0.09593716 -5.227864 7.399105 9.265856	Irilone-4'-O-[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside] is a glycosyloxyisoflavone that is irilone attached to a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Iris pseudopumila, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a glycosyloxyisoflavone, a hydroxyisoflavone and a disaccharide derivative. It derives from an irilone.
135445750	-1.9749486 5.9061294 -0.40486905 0.6969563 1.2815646 -9.405909 -1.616373 3.2401123 6.485423 1.7308899 1.4797544 -7.4637394 -3.6366196 11.093259 1.6955874 -3.3990808 2.854388 -2.1132393 -14.794149 6.203085 -4.074925 -5.692823 -8.394828 -2.634351 -4.6667767 0.14097446 -1.3095615 3.111678 0.7828214 -5.668903 1.9036833 -1.4449037 3.751512 5.411843 9.625532 1.107303 -0.5654003 3.4923522 1.4340056 -2.746788 -2.6386952 2.2109134 -2.559421 -1.8209542 -4.0751123 1.6814932 1.9002969 2.4705803 1.3090442 4.2922244 4.909353 -3.5815673 3.282439 2.879758 3.329224 -2.8804755 -1.8876209 -1.2136053 -5.136347 -2.9569168 0.9871441 -1.5824524 1.5454867 2.6543403 -4.407415 0.79254574 -0.6095136 4.2779813 -3.2539322 -1.304118 0.52987933 0.98679966 -6.9057713 -1.8758938 -1.2834858 -2.1289105 -7.7590523 6.810742 2.56629 4.307405 -1.4113781 -5.8375244 -1.2421728 3.889558 -1.3185437 1.0535944 6.174938 1.9705925 3.8789945 -4.180065 -2.9349644 -2.0695972 1.4497308 -0.28454837 -1.8474818 0.8440238 3.0156636 0.6582547 -1.3915687 -0.8971313 2.3282092 -1.247614 -8.123829 1.3453641 5.074394 0.90266937 5.0686636 1.5342565 -0.27818242 3.7806997 -2.3354871 0.78946275 -0.79682046 -4.62159 10.617889 -3.663829 1.5188129 1.2850181 6.552637 6.948818 6.5218735 -1.3197393 -9.550422 0.09504672 4.9295483 -8.499357 11.296742 3.7807384 -2.5890121 6.6175776 3.196784 2.2520504 -9.34456 7.078153 15.340355 2.5427203 4.4233418 -1.7014983 9.022263 9.736786 -2.0619688 -0.91486835 4.176187 4.1994886 12.011164 -1.0431416 -5.1073956 9.564358 -8.014517 0.72243977 7.499972 1.1830177 -13.780829 0.30802652 -2.06516 0.41393864 10.144777 4.024132 8.421774 -5.733621 -5.0081053 -0.09768337 -9.055636 -1.8568193 4.5738635 -6.1867337 16.34132 4.487795 -3.378706 -0.41474432 3.1380692 1.6609387 7.4738193 -3.081002 0.977228 0.047633663 5.9410605 3.7528522 0.5894019 2.1731381 -2.5205495 -1.3105077 -2.688401 -3.7013037 5.2162485 -6.182349 -1.0051987 -0.7512331 1.4191856 -2.980873 10.372699 2.210145 -1.0395088 1.3936807 -2.3806813 3.31579 -0.42772862 -1.5980299 -0.19822028 0.15542342 4.15348 -4.5674057 3.2707434 5.5585904 3.867072 3.1019614 1.6237012 -4.029275 4.1890106 3.274266 1.7179983 3.8868885 -0.54033643 4.490474 1.2549022 5.4169245 1.2314622 4.516736 -0.21176282 -3.7943969 -0.12853548 -10.1367445 -3.0301266 1.462208 -4.9405584 -5.520307 -2.7465887 -4.9715786 3.4079826 -2.4113488 -0.7713691 3.1301174 0.3336918 1.1841674 -1.9562515 -0.9349568 4.4588017 -0.6932502 -2.5939367 -1.312616 0.25018027 -7.798692 -5.013758 -0.6423274 3.7178156 0.23784429 3.6294708 -1.7323772 -0.89960176 -0.08896926 4.569794 3.6615868 1.200872 3.88895 2.3385189 4.782319 0.44609487 -9.30541 -2.5958362 -2.4867806 -3.3470273 -4.676948 -3.7839067 2.20763 -1.697212 -0.78031725 2.4076834 4.020441 3.7566638 0.74776983 2.0331166 1.7295532 2.0647995 2.945427 8.669401 4.5905094 3.4954998 -1.1849722 0.16318946 0.20069042 0.024537541 -2.853764 -2.2187188 1.5817119 4.706893 -5.2927823 -2.2877629 -1.5922859 3.920299 0.017596513 2.0648885 -2.8308277 10.326975 -2.8559792 1.9149764 -7.627459 -2.141295 0.80034333 3.3306482 1.9753587	7-methylguanosine is a positively charged methylguanosine in which a single methyl substituent is located at position 7. It has a role as a metabolite. It is a methylguanosine and an organic cation.
5281663	-2.0074263 2.020709 -1.8653378 -2.1398451 0.40010548 -7.0042067 -4.498287 3.3407283 -0.25203514 1.0128795 5.992387 -6.8741264 -0.1026158 9.862101 6.411726 -0.73179597 5.749148 0.25471565 -10.491428 3.7132862 -3.8824506 -5.4851418 0.5708467 -4.7001586 2.753626 -0.99519706 -0.6458019 6.421107 -2.4676518 -2.0077314 -1.3879981 -1.3081001 4.0303564 2.690418 0.4300406 3.0705962 1.0086602 1.928673 1.0378555 -1.6361299 -1.1212451 0.7809351 -0.32967317 -6.1666713 1.8257082 -0.9290048 7.0955534 -2.7153003 1.9427923 6.5915523 4.893692 0.39131913 2.2876496 3.868679 -2.4596295 1.6908226 -6.1079636 -4.4484797 -2.8019645 -1.2203991 -2.2351143 -1.8332084 -1.09592 0.623128 -0.91084266 -0.5200181 0.76807326 2.3737593 -1.3318563 4.0137777 2.8903635 -1.6746465 -0.40444773 0.87825173 -2.3246415 -4.6050534 -4.9062376 9.308118 6.968113 6.393945 1.3635641 -4.2608232 0.2096888 -0.061443143 0.21084021 -0.7127154 -0.07474902 -2.2040093 7.9358935 -3.2085128 -0.56425506 -6.233675 -0.9855313 -0.18203093 1.6576219 0.8657895 0.964675 0.4244541 -5.263467 0.33813477 -1.1032805 -6.092272 -6.5597687 -1.4728016 5.1352477 1.3027295 0.4248321 -3.1570592 2.649274 -2.7991438 -4.379747 -1.2906368 -2.0417557 0.25331634 6.9237986 -4.4275174 0.9432436 -2.118742 2.6754086 7.2420564 3.63307 0.5109562 -5.631479 -2.839627 7.0286326 -5.2950115 3.4878027 4.978812 -3.9019275 1.7195314 2.6806273 1.3396738 -6.6324697 0.18840256 9.380129 4.989235 -2.3135254 -4.586932 2.2482722 7.271127 -2.7534497 -2.4754405 -1.4927254 5.914968 9.357312 -4.5603237 -0.5650647 0.5506352 -5.511577 -0.38619554 7.843932 -2.9209967 -12.472565 2.6079247 -3.810409 2.1995296 5.1772923 0.945845 -0.70909166 -7.243291 -1.7222153 0.41351753 -1.3125678 -4.098267 7.966158 -2.7763972 9.726387 3.5239582 -2.0665617 -4.6991215 -0.45200324 2.2634873 5.837529 -2.1780381 1.5043387 -0.71093625 3.4074905 -0.3170155 -3.6049511 3.141864 4.5560575 -2.420672 -7.8232684 -2.6006994 2.9646368 -1.5469003 -5.163589 3.1695814 -0.46890858 1.350171 5.3568435 -1.1709566 0.04449597 0.66621757 -6.693019 -0.82929885 3.712894 -1.7744757 -2.8666997 -2.292408 1.1663069 -8.056091 1.874372 2.8267052 -1.5924473 -0.5720959 -0.48230723 -2.3296306 4.6384234 1.5976863 -1.8808888 5.6056705 -0.06301468 -0.02212122 3.4570239 0.9039699 -1.3203331 3.9860744 -2.1766014 -3.7722387 1.0762564 -7.0559387 -4.4085913 -2.728477 -5.0524817 -1.6087508 6.7287183 -2.4519258 1.8135942 -5.044404 4.0166802 7.7047424 3.0100408 -1.0370015 -4.4393497 -0.8690334 -2.0189588 1.4219131 -0.023505539 -3.0198555 1.2791139 -5.677433 -4.9687557 0.13242719 2.1253567 -1.4059702 2.8385174 -0.28616473 -2.8729875 1.8218538 1.7715805 5.414698 2.8420203 0.40121028 -3.8577955 -0.89033675 2.7049727 -5.459464 1.5035222 -6.1937876 0.18130627 -4.566911 -4.7162666 4.676108 -6.9282 -0.09759337 -0.9587702 0.39602137 1.0291554 5.0269847 4.584035 -2.9907458 -0.58654064 9.830835 8.32697 -1.5783991 4.0459623 4.806402 1.587076 -1.4415913 -7.71786 -6.0661025 -4.3106236 5.4572444 4.5768023 -4.788828 2.7875605 0.071771726 6.744064 2.0961907 0.7352176 0.6497774 6.177475 -1.6501424 1.7565923 -3.6802025 2.700052 -2.2565231 2.2800238 2.5089037	1,3,5-trihydroxyxanthone is a member of the class of xanthones that is xanthone substituted by hydroxy groups at positions 1, 3 and 5. It has been isolated from Anaxagorea luzonensis. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
195255	-13.766397 19.075518 -12.54685 -2.8290162 0.61043876 -37.476055 -9.024602 1.5557705 4.349147 3.8639767 9.597244 -29.43933 -9.2056675 22.8144 10.9416685 1.8090165 12.573049 -3.5381863 -50.77016 19.580832 -20.59511 -32.213627 -10.336422 -20.49054 -8.1654 12.17161 -0.5642074 26.831675 -4.1255856 -17.643812 1.0557725 -13.193822 18.210445 30.031567 20.058926 12.508871 -10.202006 9.270577 -3.6410007 -1.7183987 -15.486298 8.623587 -3.9160924 -16.704483 -7.9465494 -13.743755 15.314798 2.5185955 3.3753312 34.189636 17.431715 -7.4760094 21.92247 12.631684 15.051722 8.36492 -17.876865 2.3279035 -15.062938 -7.8145566 0.03034477 -4.68444 -0.63280874 17.57171 -13.576053 -4.069273 18.708942 23.894163 -6.2666397 -1.3383223 5.191247 15.451803 -19.075155 -4.865523 -0.28154442 -20.744656 -35.60299 34.757683 28.618298 27.758451 -0.6467239 -21.313042 -3.8472173 14.076981 7.68584 -7.6829753 8.2444725 -4.916776 35.35368 -12.73241 -6.8653173 -16.199005 -3.9494588 8.820823 -8.016084 12.96814 9.488483 6.8578596 -15.943942 -6.4452357 10.835562 -23.384014 -37.96527 -5.014444 34.744934 3.9782312 -3.5380864 -11.847499 2.999552 19.90221 -20.460518 -10.278485 -11.303749 -7.649406 35.61714 -20.031118 9.779216 1.5060098 15.641707 28.517317 19.055693 -2.1824112 -30.253454 -9.657704 33.115265 -41.634594 42.32873 21.585522 -16.582281 20.767483 15.786207 -4.679942 -37.263268 25.740057 50.290516 18.705297 6.379041 -11.054335 29.948578 32.286797 -11.019794 -11.997859 -0.40213978 19.105062 45.62447 -24.278353 -15.641513 24.344236 -34.50286 0.66179353 24.456078 -3.719233 -53.359962 7.6459527 -3.9935071 1.431113 44.99168 7.7840233 14.610852 -31.74314 -23.746378 3.8483298 -26.374538 -11.5916195 19.446465 -14.164162 59.91025 25.365417 -26.824142 -23.331886 -5.282903 20.186504 29.188768 -11.770678 0.67498374 -14.262263 21.634632 23.922998 -14.1687355 6.988183 -2.9602184 -1.7667056 -32.33408 -15.752522 16.87517 -13.211306 -14.321818 6.6783466 12.634933 1.1905513 28.067577 9.771466 7.2908163 3.47088 -16.991402 3.5685835 18.46517 -4.0666866 -2.7864335 -1.5203633 4.755348 -30.048613 16.45789 29.727983 5.951814 1.4033258 -1.6061215 -8.773069 12.364832 11.288091 3.6297374 14.907839 1.1482676 -11.472775 14.460614 13.909297 -2.7947671 6.712036 -3.9826188 -10.052425 15.576926 -34.8942 -18.840204 1.9960384 -29.052855 -19.528316 4.5836763 -13.549195 2.8867476 -4.0250254 11.26638 26.840727 10.038137 -3.6084723 -7.9785757 0.16592927 10.430338 0.30611283 -10.035107 -11.271831 -0.2816507 -18.048592 -16.942453 5.04978 4.5089936 -11.920638 11.431482 -4.083741 -10.077975 -2.716248 22.256546 24.39287 -6.8575487 13.729151 -9.56866 12.843277 18.41972 -26.728601 -3.2631958 -12.645993 -9.974997 -21.499674 -19.031275 6.857201 -22.167797 -3.3619027 6.6468096 9.961611 16.27407 9.823919 8.619029 -14.145276 -0.078750536 29.260643 38.139603 -5.5213614 11.609747 11.665425 2.834488 -3.6874683 -37.468506 -23.060383 -12.46161 23.697905 28.201015 -24.143227 -5.2770476 -0.8455941 36.51554 2.533372 7.1929574 -12.243852 38.693592 -11.288455 8.484222 -28.324451 13.00496 -7.4684353 8.1696005 17.571424	Chloroorienticin B is a glycopeptide that is isolated from Amycolatopsis orientalis. It has a role as a bacterial metabolite and an antimicrobial agent. It is a monosaccharide derivative, a cyclic ether, a heterodetic cyclic peptide, a polyphenol, an organochlorine compound and a glycopeptide. It derives from a vancomycin aglycone. It is a conjugate base of a chloroorienticin B(1+).
5470965	2.5287986 9.044881 -4.5117545 -6.836299 -4.7115707 -6.010331 -6.8090987 -2.346081 -6.7628574 3.9505737 8.744074 -8.936191 4.208926 12.722557 2.204395 -4.5141215 0.5999858 -0.8430582 -11.355261 7.4165325 -3.3378923 -3.4453356 0.046901822 -7.0645185 -9.254304 -1.0800042 0.3316102 10.936157 -2.1999502 -4.554394 1.7823572 0.7892331 -1.251162 8.714157 8.937928 5.5115733 -1.7157251 0.82077634 -0.18406063 -0.28448066 2.1124017 3.0820591 -3.3445222 -3.260147 -2.3248103 -4.5653343 6.884044 -7.2018228 1.3515775 1.2902043 7.4474297 0.791661 3.9371731 5.1954017 0.57660747 2.223101 1.6468832 -3.9249413 -2.560278 -5.5092015 -3.235951 -7.069475 0.8667128 11.288574 -4.9731617 0.2637913 3.034362 4.1029387 0.79761666 -1.4629807 1.1550642 8.544522 -11.200587 -3.9611094 -5.8985987 -2.3386838 -13.740357 9.481919 6.0387754 10.719217 -2.5663087 -2.7498426 0.5195366 5.985678 2.0107222 -1.0456547 -3.5613525 -1.6575688 12.966396 -3.3804605 -8.448177 -6.1358466 1.4182057 3.7325644 -0.75455976 5.031354 1.6671505 1.2289351 -0.9498093 1.5578055 4.718185 -11.278123 -5.281917 -5.3314414 1.696089 1.2361829 -2.5629318 -4.1029997 -1.1036845 5.0474763 -3.8311372 -6.6560855 -14.611998 -4.63193 2.4627888 -1.0158988 2.0922432 4.6937575 -0.47051358 6.7651587 8.674845 -4.7884593 -1.0683377 1.9425081 7.769712 -12.852236 14.355273 5.000313 -2.8259969 4.4056077 7.6161666 -3.2089164 -10.774592 4.0564513 6.925015 -1.8618448 -1.9315543 -0.55285066 6.4536376 4.632624 -6.9299755 0.58617973 -4.806016 2.997462 8.092347 -11.996315 -4.1898184 4.577561 -8.473994 1.2171528 2.1607492 -3.3123536 -11.073284 7.139895 0.57770145 -3.3999817 0.88102186 4.9685163 4.608372 -11.610523 -2.8653388 1.6797647 -3.1385295 -4.2594624 3.7029095 -3.2285354 10.492676 8.043046 -0.36873096 -0.7657273 -1.3114853 4.789087 4.4418864 2.9805233 -0.38815147 -4.087882 6.8753414 4.2128673 -4.0772843 -5.066051 5.4772086 -0.025205545 -3.3551788 -3.539997 5.7306595 -1.2399598 -8.503319 4.753543 0.95567316 0.7692692 9.323186 2.6162977 3.2724068 -5.742855 1.6322023 -4.42567 6.080648 -1.8766568 2.1937056 -0.3743859 4.1179023 -2.0887678 3.7904568 5.675888 0.5203278 0.9230145 0.14563262 -2.1960387 8.282444 -0.033678845 1.172865 3.452347 3.7113051 1.9952157 4.319632 6.341295 -0.4366769 3.7121365 0.1651997 -0.07509216 3.395242 -7.478901 -3.7355504 -1.548605 -10.704272 2.6277099 4.305776 -1.1834497 -1.594278 0.5310428 4.8158717 8.872989 -0.059444875 -7.2140265 3.6807723 -0.7478301 -2.0172625 -1.6120684 0.10473833 -2.8288448 -0.12044734 -2.9506156 0.6089349 -2.5241423 -0.13273583 1.6979029 0.30319178 -0.34854877 -3.8073552 0.5661924 2.2050328 3.1292086 3.3350573 0.7203414 -0.5813707 0.8052909 4.1474404 0.5412226 1.0729628 -4.555912 -1.4618938 -4.3391643 -8.786261 3.4018385 -0.6105884 3.7739887 1.5444238 3.5198624 1.8665676 2.7533257 -2.0222104 -2.592359 3.095531 4.9283333 7.082812 -3.9185927 6.1246166 5.4667726 0.74384046 -1.5854335 -9.358358 1.0235875 -4.878602 8.689035 5.1197314 1.0002221 3.2250776 0.6851325 1.8584682 -1.7747517 4.576144 1.1714727 5.812937 -6.932089 -1.1217235 -9.304888 -3.115995 4.744028 -0.64339215 2.894062	Cystothiazole A is an organonitrogen heterocyclic antibiotic that is 2,4'-bi-1,3-thiazole substituted by an isopropyl group at position 2' and a 3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl group at position 4 (the 2E,4R,5S,6E stereoisomer). It is isolated from the culture broth of myxobacterium, Cystobacter fuscus, and exhibits antifungal and cytotoxic activity. It has a role as an antifungal agent, an antineoplastic agent and a bacterial metabolite. It is an organonitrogen heterocyclic antibiotic, a member of 1,3-thiazoles, an enol ether, an enoate ester, a biaryl and a methyl ester.
71298212	-5.318923 11.434651 6.814415 -1.0878414 1.3359494 -33.619 4.077424 -0.8385626 20.206629 7.689109 -0.52645946 -8.507624 -15.266423 9.201802 8.2097435 -4.567295 8.709512 -15.200836 -39.42437 18.724115 -9.483904 -26.291174 -19.166965 -8.9892435 -14.728058 3.7267787 5.307842 10.195632 2.6040664 -11.038192 3.9936965 -3.37007 5.5800014 15.095645 27.701414 1.2092614 -8.554636 17.22251 4.9586086 0.7474293 -18.162823 7.492504 -2.7496338 2.1783905 -5.738444 0.12556413 -1.247299 11.959136 -2.1824868 35.413063 12.535814 -5.0965614 17.110998 3.1963217 26.240606 -0.00066782534 -6.1803055 16.778828 -5.8240256 -4.114095 8.2076845 -12.302117 2.6196718 8.967251 -11.075112 0.6147362 8.166271 6.53253 -1.3999411 -12.604544 2.0020928 8.019278 -18.20522 7.0501127 -0.13390121 -10.8306675 -28.93264 18.355164 -1.4363508 3.8539999 -16.572021 -12.900704 -9.620126 5.126109 9.621259 -4.3594937 15.41671 4.7328286 13.936451 -5.5784016 -2.445971 -0.103210606 -0.14278504 7.323397 -3.3196595 -7.6214223 15.560887 4.709451 -0.33120137 -6.208859 16.318384 -1.0803618 -23.573744 -1.3008757 14.876103 6.305354 -2.6200495 2.3652308 3.295309 9.2168255 -12.852758 9.942508 5.7322726 -3.3768198 24.409346 -16.233406 -7.026879 9.457808 17.241343 13.776678 15.476109 5.330247 -19.135983 -6.5119715 11.587313 -32.469967 27.70537 14.172035 -20.573526 14.534337 0.31434333 8.463811 -21.689222 28.16113 35.67827 7.0613585 8.41956 -5.660172 27.837273 23.10133 -13.101768 -0.33190268 6.1122737 8.069999 37.599888 -14.099938 -13.079238 27.802517 -21.383926 3.399033 14.677513 6.7679296 -16.870369 7.3594165 0.54724514 9.32006 30.87975 17.027853 33.902287 -7.6389666 -31.71566 1.4286921 -15.439134 -1.751737 10.257873 -4.880066 46.684566 13.519949 -18.953758 0.3071763 13.582717 18.883976 14.5745 -3.7381248 -5.268125 0.73402226 23.685966 22.50081 -5.7290363 -3.6050346 -17.435993 3.6631353 -16.914244 0.8654744 2.2909095 -5.7471952 4.6437707 -13.633203 5.6516395 -1.5975487 12.228323 8.885211 4.6231356 10.735102 1.4809093 12.617844 3.2959917 2.261171 3.8716714 3.879447 0.3267585 -3.2822943 9.022277 22.471897 8.309275 -2.0081336 -3.0781898 0.83247066 -0.7444985 13.19119 3.7288594 -4.351006 -12.3120775 -6.2739096 -8.469644 14.741734 -4.7206545 0.05124016 8.890122 -9.94702 -3.3865294 -0.2886288 -2.4421487 16.38883 -7.1824064 -15.65948 -16.341267 5.735399 6.870125 8.689177 -0.15851149 3.9744027 3.6470242 2.2703257 -3.8383865 2.7122293 17.849005 -1.3916116 -23.383947 -10.569017 -5.0556064 -2.0547843 -1.007627 -4.7023864 14.158348 3.769375 2.79107 -12.053764 -4.803403 -3.1373947 6.089081 6.0416145 -10.316981 9.668875 10.45986 14.211117 0.46264917 -24.578869 -10.919888 5.846792 -11.3558655 -11.185262 4.0567656 -2.2734 3.361415 -6.873696 12.089525 9.804643 17.173126 -4.078776 1.5455374 1.3786036 2.843309 2.1562836 25.361094 23.937216 -2.9855988 -11.4369545 12.843569 11.456389 0.15928513 -4.2867603 4.3620996 0.42782116 16.76829 -15.358366 -9.389314 -6.3227077 20.339428 5.844635 9.804673 -10.846698 29.775007 -2.848815 7.5679593 -25.99586 -4.493771 -5.946265 14.439782 7.1876726	Beta-D-Galp-(1->3)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)]-beta-GalpNAc is a branched amino tetrasaccharide consisting of a linear trisaccharide of beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-D-galactosamine residues linked sequentially (1->3) and (1->6), to the N-acetyl-D-galactosamine residue of which is also linked (1->3) a further beta-D-galactose residue. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
5280441	-3.5878654 5.5187006 -0.17638907 -2.7899323 0.8736077 -15.57112 -4.8289733 3.0787745 3.6542351 2.7359238 5.8548827 -10.486754 -3.0745246 14.632692 8.749955 -1.2983044 7.4611535 -2.4151714 -20.998192 8.628627 -6.2302613 -10.635349 -2.8675733 -7.842525 -0.69700193 0.7540306 -0.39853933 9.408597 -2.28854 -3.8928487 -0.022385113 -1.8267097 6.5080833 7.2381706 7.162411 3.5543985 -0.50304204 4.591015 2.2562914 -2.4418566 -6.14551 1.8325511 -1.4128687 -5.8876376 0.46415177 -1.6142963 8.62093 -1.2324133 1.7179245 15.640997 8.673681 -0.64098096 6.3280206 3.739695 3.4215822 2.16396 -8.955644 -1.7896448 -4.588093 -2.0089004 -1.7013713 -5.5491066 -1.3446367 2.3410375 -1.9599171 -0.97268003 2.5511942 4.7022915 -2.4948893 1.1371157 4.1769247 0.46721607 -2.9097953 2.567336 -2.2732348 -6.7307873 -11.813865 15.16706 7.2084928 6.97618 -1.1559591 -7.702758 -0.97876626 0.018527947 1.9987658 -1.5338684 4.1315703 -1.7160764 12.026419 -5.676225 -0.805899 -8.166539 -1.0274512 -0.111356765 1.8473275 -0.6594074 4.254599 2.759097 -5.626937 -1.288174 2.490641 -7.0280375 -12.57853 -1.9759262 10.297946 3.138025 -0.19062191 -1.6066996 3.8571653 -1.517286 -7.8563156 0.5804925 0.35576603 -1.7442205 13.767022 -8.721737 -0.61686 -0.9438273 7.363359 10.251301 7.5559464 1.3740842 -10.486799 -4.6970115 9.588829 -12.606077 9.087198 9.221126 -9.45353 4.701778 2.3215659 3.7609885 -11.194043 4.808925 18.642427 7.5630207 0.1565559 -5.3899636 8.601867 12.478995 -5.4533253 -2.3964365 0.7705927 7.2709484 19.190393 -7.660081 -3.9425056 6.382887 -11.913655 0.8032582 13.086812 -2.5047214 -18.21203 4.0304747 -4.9879036 4.6112595 12.665993 4.3300414 5.24651 -10.142847 -8.351044 1.4277923 -3.8039732 -4.555091 11.4356575 -4.1787395 22.017075 6.6995854 -5.3632355 -5.420239 1.8549252 6.7308736 9.882229 -3.7497404 0.9379101 -0.6061486 8.542341 4.021466 -4.6444936 4.41 0.7641284 -2.0723634 -12.93605 -3.309826 3.5370464 -3.5960782 -3.551017 -0.36971968 0.92609763 1.2077327 8.139144 0.8382079 0.45018035 3.190527 -8.130797 2.4688241 4.165909 -1.486178 -1.9723634 -1.5987153 2.4764903 -9.769629 3.5918221 7.3636236 0.72910714 -1.1282747 -2.0237956 -2.4470363 5.753371 5.067927 -0.7713978 6.412426 -2.4969585 -1.1109194 1.2622494 4.695909 -1.8562394 6.1156034 0.42505717 -7.3586965 0.73901606 -10.7848 -5.4039917 0.8199198 -7.2341785 -5.6552153 3.8212976 -3.3680246 3.6438322 -4.66893 5.386607 9.635426 4.7259808 0.05552668 -6.1287885 -0.88245046 1.9277899 1.716309 -4.608423 -5.375701 -1.1438584 -8.681903 -7.4003563 -0.20030302 5.811577 -0.7768515 3.7145023 -3.104736 -3.8037047 1.1596297 3.1963274 8.276925 1.0875571 3.6081812 -0.7528645 2.8377712 3.4972188 -12.186451 -2.120062 -5.438214 -2.9642122 -6.504755 -4.1255 5.320304 -8.112966 -1.6639439 1.8873886 2.1417985 4.254264 5.939985 4.582013 -2.7307758 -0.92547274 10.9135065 15.315344 4.139029 4.989604 3.0416968 5.0109496 1.2995636 -8.466187 -8.372795 -4.236541 6.350238 9.112399 -8.273598 0.30277187 -2.4219697 12.237568 4.14281 1.0221769 -1.4946183 13.723369 -2.4223711 4.0086675 -9.242894 2.8604355 -4.5690827 5.236672 5.1710796	Vitexin is an apigenin flavone glycoside, which is found in the passion flower, bamboo leaves and pearl millet It has a role as a platelet aggregation inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an antineoplastic agent and a plant metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an apigenin. It is a conjugate acid of a vitexin-7-olate.
25244029	1.1187935 1.7737833 1.4567013 -4.0887637 -1.7740709 -4.349259 -0.94176155 2.6111243 -2.2892559 1.8119481 3.3481157 -4.175256 0.3082487 -2.5769053 -2.3045104 -3.1548154 -1.4263744 0.97176933 -3.3479507 0.4147412 -4.977259 -3.446981 -2.503185 -5.3137445 -1.2191682 3.4322896 1.8846247 3.6473742 -1.9782741 -3.8170002 -1.0041682 -4.7402554 -0.16577955 3.7541158 2.9516494 2.4652984 -1.2469352 4.697962 -0.4112384 5.691963 -1.9627128 -3.8861804 -0.066678286 -1.0149575 -4.669712 1.0777507 -0.15329663 1.0948377 -1.826879 2.554439 4.8512187 0.67334914 2.7931259 3.3215973 2.4837384 -1.3218583 2.2021022 -1.524332 -0.68473816 -0.6323312 -0.15971547 -3.6519759 0.88150483 4.2446423 -0.40168285 0.63344634 1.7124866 0.35615563 2.2210288 -0.6325877 0.63213044 2.5976985 -3.2486136 -0.041108802 -2.6421635 -1.2141232 -2.2375653 0.43742093 0.17600751 3.0040376 -2.5925157 -2.8778625 -0.9313711 2.788718 1.5559087 -1.7547364 0.87914675 3.274185 2.6960335 -0.07346313 -0.33683372 2.7433398 0.75070834 1.2945209 -1.6803725 1.5447136 1.0624588 0.085428156 -0.39303163 0.96076286 1.968444 0.65180635 -2.3852 -1.8989924 -3.4988172 0.007201258 -0.78167206 -1.0926641 0.64524215 3.0354743 -1.7847364 -0.61393374 -4.1091337 0.79303706 1.0973086 -0.18169901 1.1892924 0.90370107 2.095549 3.2301233 4.485061 0.19612181 -3.1993587 -0.8284902 0.3237319 -4.9236813 4.382071 5.034181 0.88452834 0.91204035 5.4468045 -2.0511892 -2.9222531 1.5533948 2.0172877 -0.3371416 1.2678437 0.49595338 7.726983 -0.5461695 -2.101795 -0.14195722 0.45300144 4.3562784 4.7078443 -6.8058844 -0.80043924 3.7161226 -2.048693 0.9599395 0.47735673 0.7269514 -5.027479 -0.14960797 0.09926921 0.4197562 3.751704 3.6566224 4.933557 -0.48684165 -5.816793 1.8887478 -1.4365139 -4.32273 1.5762599 -2.7638052 2.850849 3.2019079 -3.6045856 3.1226525 0.2806496 3.295209 0.012616441 0.4224674 -0.5655633 -1.5734575 5.7372594 3.434826 -3.708971 -6.8615556 3.299046 0.60301435 -2.5253327 1.5446515 2.8845716 0.77652633 -2.596732 1.8762618 1.8596046 4.784886 3.2293906 6.8406625 -0.5989945 -1.4457124 -2.7697213 0.42345107 1.2389235 3.2896864 1.7617508 0.0022120029 -4.456423 0.21248701 2.1133523 3.244209 -0.29074067 -2.328237 1.6444033 1.501939 1.3723508 1.8106321 -0.91118914 -0.9033165 0.5510265 -2.5382476 1.4030854 -0.61786 -4.241491 -1.6121635 3.548279 0.00086943805 -0.33915466 2.849643 -2.7505586 2.3801866 -7.604628 0.48111033 -0.9632703 1.1630973 -4.533976 3.248855 -0.015590783 1.9897053 -4.009686 -2.3540168 2.8978744 0.12357348 4.5956955 -0.9404882 -0.40531158 0.9148629 0.99767756 0.5600791 0.20324321 -1.1650103 1.6139824 -1.4297498 -0.5447868 1.0437208 -2.9208422 2.0413618 4.2922616 0.38089252 -0.9667134 1.4106451 0.027717218 -0.48273605 3.3336751 -3.3952754 -0.37191552 -1.3859111 1.8240807 -3.3259654 0.5808369 -1.2634139 1.7986372 1.5918207 0.9318789 -1.6538882 4.272406 -2.388798 -2.6305013 -0.26138783 2.9075944 2.7467518 2.737713 2.3274598 0.5004146 -1.1753751 -0.98843366 -2.2140687 -2.9161718 0.50641716 -1.8909844 -1.4155931 4.546154 0.5613066 -0.54480314 0.13939713 3.2561 0.98574024 6.8495884 1.6172978 2.9309042 -2.2228198 -0.29450998 -4.541042 0.78817636 0.29001334 3.7167866 2.3701317	8-amino-7-oxononanoic acid zwitterion is zwitterionic form of 8-amino-7-oxononanoic acid having an anionic carboxy group and a protonated nitrogen. It is a tautomer of an 8-amino-7-oxononanoic acid.
72551532	11.976448 26.760128 8.163042 -12.304722 3.887057 -27.490177 -11.310951 14.53282 -5.35987 20.727459 31.537949 -17.069181 4.399364 10.155357 8.895866 -13.298775 11.241084 5.6214085 -40.085697 14.352404 -19.373117 -17.016365 -16.455666 -22.5282 -22.393322 11.637564 6.450031 27.844809 -11.97202 -19.634338 -1.0220168 -7.222938 -2.5782073 17.706535 33.289318 14.765 5.2620997 24.663113 0.3847995 8.937448 -9.230167 -9.994952 -6.550526 -9.202586 -22.515556 5.0758715 8.362584 0.31400603 -7.5078387 9.430173 30.118513 4.505773 20.00476 14.8463 19.533838 -10.762017 -0.2744747 -0.020127475 -8.549183 -15.761396 6.4876914 -18.441023 6.4731083 23.020292 0.10308084 0.7494713 9.904615 1.6695805 10.05539 -10.766236 5.7092924 4.212843 -22.098442 7.242529 -2.710929 6.8377185 -21.581545 15.4793215 11.243363 8.096367 -10.962463 -8.211311 1.8289427 18.220774 4.5116334 -2.750952 8.742622 6.0933933 24.298758 -17.247694 -1.7238586 1.3054359 14.846816 -0.872676 -11.252048 -1.2347773 13.188978 -0.41721886 6.2286997 7.1553216 13.244297 8.810794 -14.76459 -1.6027138 -9.55222 2.7947733 0.5403285 -1.8292117 12.661788 26.85783 -22.242796 -4.3021517 -22.66506 -8.632265 14.03404 3.3413956 -12.88109 8.319908 20.254984 20.538788 32.809555 -4.1628165 -16.759136 0.9468317 22.35872 -41.726337 36.431736 28.42669 -8.48061 31.17854 20.386175 -8.731154 -20.74224 19.610834 31.015734 -2.847613 11.940025 -1.7662569 34.048122 20.29933 -1.458035 -6.1704655 8.046655 19.385464 32.404446 -35.091373 -7.354543 34.57325 -28.325243 -0.3825353 11.887627 -1.0011629 -30.84389 3.1515422 -6.8884306 5.312417 13.866652 26.45379 33.92572 -14.151546 -21.744843 9.5060425 -19.370125 -14.219496 19.269463 -9.853037 25.47431 21.595306 -20.307339 3.477746 5.766824 18.09177 9.692442 -2.781134 1.9291328 -3.911763 32.004185 10.404401 -3.4849234 -7.627615 1.2456092 2.8467948 -10.13688 -4.275177 17.510437 1.4152246 -6.8377366 -5.32619 6.7929015 5.1223545 14.542472 21.05931 4.0484486 -4.484682 -3.1963987 11.265962 9.933034 -1.4558809 3.079947 1.8960083 -6.687967 -7.778756 12.433816 15.079452 6.390078 -0.83876324 3.5772095 -9.577753 16.300358 8.538712 -2.2191756 6.449388 8.318847 -5.337775 3.524576 6.01973 0.1528649 -0.9185828 16.717924 -4.3406024 -6.0033293 2.2804682 -14.840026 9.424057 -29.794004 -4.2106133 -12.10233 -3.881824 -2.4841774 2.6941504 4.2115264 14.5462475 -4.565425 -11.75002 4.6528516 1.4784634 26.471687 -9.077238 -10.120904 -11.913157 4.2989717 -1.5171285 0.30041015 -9.598871 10.629967 5.2641454 -0.19081008 -4.682129 -6.8614883 13.079434 21.736952 9.569804 5.185566 1.6367439 2.4622207 1.958448 14.614522 -20.059805 -13.574517 -10.181053 4.0789886 -11.294674 -7.9334073 -7.2128987 7.984062 -1.6185902 13.89977 0.9858526 17.730387 -7.990412 -5.1052423 4.05536 12.902545 1.3295627 17.512058 17.488188 0.114978865 -8.862633 9.046918 -1.2328527 -4.238269 1.374582 -13.077315 4.059728 19.007416 1.1872934 0.9954887 -13.3017 13.317378 3.7241757 18.466871 2.3894024 17.478914 -7.0427384 8.688045 -14.378383 -1.5249295 10.670138 4.7349772 7.5275917	(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.
70678721	6.6752896 20.706215 6.988226 -5.804039 6.75712 -28.730478 -2.2917032 15.64599 11.44786 12.686445 14.849938 -13.368905 -5.3976526 9.789049 7.0913177 -11.319799 6.310231 -3.3026714 -36.267918 15.064618 -21.98224 -20.356089 -21.898525 -14.145445 -20.051226 6.9203634 3.2398949 14.850785 -6.0808825 -15.475507 -0.3349 -1.0283946 3.9202075 15.98039 22.837831 5.9810295 3.5087876 19.429283 0.34161896 2.948316 -17.21654 2.1555169 -6.2128754 -7.612125 -15.326973 2.322289 7.6605954 1.7747654 -4.3198676 11.509771 21.659557 -2.7800262 14.091163 9.431782 21.998108 -3.9944382 0.5462484 0.39039105 -11.060026 -11.17779 7.3397617 -10.395697 9.324853 10.903148 -4.8111196 -0.9811582 8.562653 2.2487388 5.784621 -1.1542579 0.20066684 8.821373 -21.39271 7.997161 -1.5001898 0.14377871 -22.571423 9.602908 4.976257 6.224977 -9.198223 -12.741098 -3.9176338 6.142906 2.9898765 -2.0311124 16.57318 10.347994 14.870522 -8.063784 -4.7823186 -1.6319599 4.261691 2.7820833 -8.391628 -0.49252728 17.549686 -0.9718822 5.754358 1.4509562 12.687524 7.8045216 -14.127341 -0.6566501 1.5823934 -2.5397425 2.210726 -2.1204417 7.7748437 21.109905 -17.862322 -2.4631112 -7.703336 -3.1245847 20.830742 -2.1827803 -3.72727 -0.54048914 16.053492 12.34125 21.675467 -3.0654585 -28.63976 -1.5353839 11.915999 -27.658043 30.60416 16.20159 -4.308011 21.455847 10.021378 1.3433006 -19.596952 21.308956 30.58253 3.4438565 10.155844 -2.0025241 28.008821 17.628616 -3.5594559 -6.4726887 6.2110844 15.76229 30.969791 -21.04229 -5.6289043 29.681068 -24.485218 3.8432903 16.860523 3.5508082 -23.696384 1.9444971 -4.729717 7.2351084 23.43892 21.457193 25.058926 -9.709666 -15.504802 1.4301771 -22.5615 -8.3967905 10.217753 -13.517629 34.557545 11.223312 -18.758965 -2.1844468 9.588741 12.712033 13.278905 -9.24798 -0.31614947 -6.1794 24.49004 12.093593 2.7618935 -4.372291 -2.7093022 0.14123613 -7.8932285 -3.1594863 11.397319 -2.2122574 0.89325386 -5.78014 3.956686 -2.7320392 15.781332 12.755001 2.0087886 0.25039425 -6.965961 6.974448 2.8190951 -4.757557 -3.7352352 -0.9915813 -8.065117 -9.663423 13.494264 21.155584 4.6418204 3.5427296 0.85111403 -2.430081 11.065027 16.239029 3.8960733 1.6072055 -4.7002673 4.120596 -3.55125 13.410105 -2.9706364 8.424001 13.448283 -2.0829234 -2.5861897 -10.669289 -7.521238 8.964209 -14.58595 -15.705041 -7.6993513 0.20229968 3.684009 -1.8384959 -3.1577854 12.617575 -3.8510206 -4.5295825 1.0510653 1.9386865 19.857645 -4.853005 -5.5659633 -6.156195 6.6324697 -2.2573445 -2.093348 -7.5818567 15.37595 0.48675632 2.724646 -8.111487 -2.5102205 -1.2163655 12.75487 9.384814 5.0841637 2.632106 -1.1247464 12.161235 1.8071806 -24.248966 -5.633089 -1.6026698 -4.6905603 -8.304422 0.17518067 -2.3976016 7.388123 -6.3245616 7.0469265 7.1143837 10.949951 -6.0594893 1.0650434 7.885418 14.125949 -3.5855966 26.652895 8.702787 0.5515639 -14.781276 1.7737243 7.1100073 5.027887 -9.443346 -9.798264 -0.61435854 15.669438 -13.638464 -2.8825076 -9.305418 10.70972 -4.8665476 17.219915 -2.8965068 18.97202 -6.796919 4.381599 -18.859331 -6.8934336 7.953204 8.8383665 8.782557	2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-) is an organophosphate oxoanion that is the tetraanion formed from 2'-(5"-phosphoribosyl)-3'-dephospho-CoA by global deprotonation of the phosphate and diphosphate groups. Major species at pH 7.3. It is a conjugate base of a 2'-(5''-phosphoribosyl)-3'-dephospho-CoA.
122164865	1.3389584 1.5781225 2.5069408 -2.648452 -1.738079 -5.024713 -0.8709494 1.5309496 -2.5975847 3.7701318 3.799291 -2.6569877 1.6121439 -1.6355708 0.18993202 -2.8099816 0.9101578 -0.9907056 -3.3319728 1.6705791 -3.7346895 -4.0260468 -2.782023 -6.8399086 -2.3663905 3.6379404 2.654436 6.5747046 -3.014712 -4.795012 -3.5066373 -3.64462 0.5642836 4.133554 3.713522 1.8482211 -2.674522 4.518091 1.3064535 6.3921556 -1.2530836 -1.5971241 1.4273528 0.9535537 -3.1044235 1.0908662 0.56820863 -0.46139982 -2.1525183 0.13223642 4.930957 -0.7129817 2.6942449 4.2856154 3.5486536 -0.49940622 1.2118974 -0.42025742 -0.67671824 -1.1911572 0.024309233 -2.8990455 -0.15667373 4.1350327 -1.47253 0.95582014 0.97671217 0.88208663 1.4613706 -1.8160896 2.3677797 2.8789394 -4.9992094 -1.1042075 -3.1201184 -2.349529 -3.9502077 -0.9509727 -0.25029895 0.1970512 -3.4043975 -2.6237972 -1.8935239 2.0215802 2.0013692 -1.5633345 -3.1848323 2.2144613 0.48043072 0.57216156 -0.5998876 3.2332883 1.321713 3.1117585 -2.083271 -0.3563097 1.2860734 -2.2215545 -0.669718 0.678488 2.2819383 0.034293324 -0.98396695 -1.4082197 -3.2764401 0.05331775 -0.48984253 -1.2110715 1.1464378 4.3215933 -0.91514623 0.07512346 -4.677116 -0.3928925 0.116216645 -0.8093838 0.7011413 0.9034392 2.7972813 2.897634 3.224078 -0.4404502 -0.19349325 -1.6914506 1.2087419 -4.4041724 5.1777377 3.1532774 -0.34981182 1.7008818 3.1424415 -1.384778 -3.834168 3.833043 1.4694569 0.994653 0.2814662 -0.27834946 6.740357 1.7742 -0.42309755 0.22191101 -0.20247708 5.065576 5.337146 -5.672528 -0.8607233 3.8335578 -0.6885218 0.80337477 -1.481848 0.6532937 -2.8759434 -0.48227936 0.39923733 -0.33959204 1.59429 2.6078737 5.048566 -1.7980878 -7.4666843 2.4702308 -0.08933087 -3.8030698 1.7156986 -3.3320837 2.913363 5.2736597 -4.165611 2.0827785 -0.40969452 2.7367764 -0.09514036 1.7466115 0.23882067 -1.536887 4.9455295 3.535442 -1.1822841 -4.8138466 3.7087927 -1.0512831 -3.0474167 0.45443153 1.4410565 0.058734834 -4.8962054 0.22149718 1.1732054 2.7453415 4.263237 4.887991 1.2033942 -0.8579916 -3.1402273 1.3853304 2.5391936 0.7932229 1.7568102 -1.2769389 -4.2795467 -0.9881381 1.5040095 4.206271 -2.0239222 -2.5143735 2.8040047 0.5600824 2.5109756 1.233497 -2.3072002 0.38021505 1.5442692 -1.7567728 4.7790194 -0.75119054 -4.243637 -2.3134866 3.1461549 0.83280295 0.61289334 3.6360931 -3.9272265 2.4151745 -7.3702645 1.3581958 0.6595602 1.3907531 -2.4526742 1.18124 1.0687869 2.5747123 -3.768529 -2.3851075 1.0267636 -0.080978096 2.8909543 -2.2852716 -1.1443335 -0.07120397 2.6235087 0.74185014 0.11469078 -1.8761761 1.0361956 -1.7431763 2.0592754 0.5279331 -2.482947 0.9632432 3.8553119 0.5095056 -1.212124 0.8645867 -0.579843 -0.20698485 4.410372 -3.6164951 -0.66456145 -2.8374896 1.9935924 -4.24577 -1.837801 -2.9465258 0.18033688 1.9846957 2.478059 -0.023957446 4.622301 -2.1261733 -1.745973 0.081704654 5.994784 5.569241 1.8258184 1.4004024 1.0140425 -1.3457189 -1.4725287 -2.3647935 -3.190872 0.81506675 -2.4068348 -1.4036394 2.0269024 0.84439754 1.1680965 -0.25031364 1.5227994 1.329074 8.041556 1.7443168 1.4686403 -1.146114 0.41957283 -3.0746095 0.45684275 1.1017536 4.7029285 1.2848477	2-(2-methylthio)propylmaleate(2-) is a 2-(omega-methylthio)alkylmaleate(2-) obtained by deprotonation of both carboxy groups of 2-(3-methylthiopropyl)maleic acid; major species at pH 7.3. It is a conjugate base of a 2-(2-methylthiopropyl)maleic acid.
53239732	-11.107214 34.541492 17.07436 -6.857234 -5.205598 -84.458 7.5659986 -2.3111956 45.709003 18.389286 3.6506047 -21.315111 -37.34333 22.13404 18.235334 -7.185404 23.747282 -33.94285 -98.59223 50.01541 -25.894554 -69.51039 -48.778404 -24.157637 -34.75106 12.030776 16.367054 29.274136 5.3121333 -29.80496 12.107989 -15.640772 9.019339 40.209633 68.33072 5.575469 -22.052322 45.019974 5.500733 2.0948303 -46.972836 21.040966 -1.0997107 1.9739175 -16.032068 -0.011066861 -4.445493 31.526028 -12.368662 84.94877 35.349384 -12.026019 41.170757 11.46278 59.626797 4.8192234 -11.239851 47.660194 -14.909478 -11.447497 23.894562 -33.957527 8.053682 33.405178 -28.817093 -2.4730077 25.68799 15.021166 -1.4835231 -29.356281 3.3173428 20.653234 -47.267673 15.35445 -0.29020393 -23.560507 -67.67456 46.46497 -0.015271455 14.262418 -42.89049 -33.48534 -20.830574 14.70209 26.704607 -15.874425 36.746227 14.242337 38.64255 -10.744195 -3.4834552 -3.3589504 -1.8515947 18.90033 -7.886603 -8.736976 36.56181 9.100367 -6.8661227 -16.996359 42.973946 -5.239304 -59.159157 -8.773156 36.272797 13.196441 -11.910802 8.425993 5.308941 26.327484 -30.545454 20.080639 10.857629 -7.8719707 63.383556 -39.491768 -20.609938 25.197275 44.556076 33.9138 34.111923 15.951216 -49.697716 -15.751067 31.941828 -77.68452 65.34406 41.511486 -50.259327 35.160496 0.5840049 23.98284 -60.762753 68.79251 91.62337 13.193888 17.29271 -12.35279 75.70351 55.58703 -32.98519 -2.7514913 13.421662 22.600046 91.49856 -42.67075 -32.34168 68.628395 -48.306137 7.9160085 29.02557 21.350725 -45.91493 17.695065 6.8949924 24.091146 78.64021 45.79229 82.44793 -20.018291 -77.104836 -0.82077086 -38.901405 -3.7383473 20.846151 -12.969264 116.620476 29.995274 -48.824463 2.680565 31.98984 45.90853 38.219315 -12.580562 -16.199753 4.0520306 67.18606 61.288002 -17.355244 -11.054553 -42.31232 4.7804065 -45.662704 8.57584 8.644569 -9.382468 9.278503 -28.542063 19.222122 -1.7499301 32.954613 25.319502 13.9874325 21.806553 6.771985 32.300583 16.205448 6.8529425 11.981684 7.6600776 0.96039706 -1.6830655 24.514727 55.287724 24.35824 -5.9200993 -3.295039 -1.6214768 0.2770175 32.724216 15.22643 -10.701157 -30.730368 -13.790322 -15.698445 35.28524 -14.026972 -2.754356 25.791357 -21.780413 -6.171037 1.0829046 -7.0612397 44.218613 -27.011566 -36.958687 -40.068913 21.19588 12.029451 26.32783 2.849656 12.749632 7.897623 3.1269 -3.3433714 2.3966968 42.62756 -0.35542697 -62.18788 -32.90077 -8.591968 -3.5071242 -3.2351143 -10.955288 37.424725 5.1052427 2.2854474 -27.644701 -14.739812 -6.112704 20.712563 15.103504 -24.838642 25.948431 24.040192 31.564981 3.9931562 -58.205776 -24.859575 15.379717 -28.198404 -29.474277 10.854717 -4.2647247 9.018118 -16.82084 31.052977 22.48123 44.763577 -15.26432 6.4261575 5.80845 -0.289997 5.7965775 65.34984 60.065002 -10.084499 -28.570976 27.080044 26.43029 -0.74157387 -6.5701413 10.939373 2.8542557 42.735527 -36.628304 -25.99844 -12.238651 50.58386 11.414889 28.102911 -33.037712 78.97451 -11.893038 14.038842 -70.206696 -13.553725 -17.559265 38.189938 21.393957	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]beta-D-GlcpNAc-(1->3)-beta-D-Galp is a ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose.
70678734	5.5192804 25.530403 9.323154 -15.113869 5.9195 -42.004013 -0.44287527 13.393459 6.5484104 10.945163 12.08308 -26.738092 -12.737713 7.184227 2.178465 -9.463465 1.7970848 -0.37709874 -52.53164 15.66928 -25.609018 -31.068182 -14.168056 -32.196617 -22.35594 22.292034 5.815941 23.320765 -9.381333 -19.50426 3.671353 -10.979722 1.5081675 25.225605 39.162205 11.911753 -13.733148 39.517475 -5.2145386 16.011993 -23.94018 -14.48684 -7.000756 -6.3725295 -26.776047 2.2608333 -4.3840675 14.671525 -5.1050563 37.932793 28.958872 4.610757 24.812046 11.416717 34.572697 -14.532967 0.07803097 10.470218 -7.790986 -9.957823 4.6871877 -34.066578 8.814723 33.341904 3.5498757 1.8845682 5.458285 2.8464274 2.6143584 -14.562922 0.6061189 4.586263 -23.926044 18.830042 -3.6127388 -4.229006 -25.422745 24.863214 2.204358 7.101559 -24.969465 -17.62927 -5.192076 15.701654 8.640702 -5.088351 24.917519 12.45744 35.016903 -13.965987 3.4329314 7.380207 9.4823475 -0.17700186 -0.78748 -3.1746187 18.583128 3.0551238 11.822483 11.581518 25.806973 12.897245 -29.180487 -4.510536 -3.196412 9.672741 1.7038943 9.101847 10.654333 23.927738 -22.949986 14.459322 -10.428301 -3.725648 25.123367 -13.677586 -9.085971 13.259298 28.649525 28.195694 37.267967 11.023138 -37.707382 -5.1200347 14.019681 -52.53158 36.08503 36.095055 -14.886927 24.508974 23.885359 -4.9568815 -24.024067 27.361036 45.222057 -0.857516 18.832401 -1.7975703 46.526154 14.142992 -21.236626 1.2078437 5.747903 14.631839 52.83184 -37.696407 -17.576431 42.74504 -32.417717 5.853617 22.658049 6.2579255 -29.54901 9.086517 -9.341115 16.051537 38.72091 34.572594 51.939255 -8.3012 -40.330585 8.196187 -25.120441 -15.135093 22.404953 -2.5832303 51.40229 23.741241 -24.86647 12.729235 19.895424 37.346687 8.167279 -3.7571356 -8.659973 -0.3757267 44.42781 27.52629 -25.279564 -28.58409 -12.646833 5.4753323 -23.850662 2.8418531 15.84311 2.4505167 5.3126106 -10.686975 15.733273 15.829588 14.015825 35.29256 -1.5321782 3.9729793 -1.4609454 13.200749 4.028494 14.775085 6.743698 2.7701936 -13.784707 -4.503362 16.225037 23.743338 14.282617 -12.107347 -2.1527057 3.526522 5.976122 16.20332 -1.0634239 -5.680488 -1.9251412 -17.194023 -9.909273 9.961031 -18.542393 1.2041023 27.951717 -16.659912 -11.369674 4.3250103 -8.583478 20.547287 -38.629112 -13.570884 -22.713625 2.2173984 -6.750478 19.603558 1.3140614 9.343076 -8.9293585 -3.8839457 -0.2992209 -1.1444969 38.523506 -1.0023657 -22.643778 -4.534287 -6.0841055 -8.998089 5.0716863 -8.519413 24.901527 9.975047 3.286392 -15.044181 -8.84309 10.267177 15.736483 2.6002002 -8.83372 16.127916 11.642255 8.81797 8.956804 -35.59472 -20.858198 1.1658806 -4.904832 -16.096514 3.0941947 -9.738763 17.039942 -4.2597923 11.530497 -7.1187553 27.48917 -10.299068 -7.8748603 -4.2037764 2.572214 -0.23819283 26.241587 41.68484 -10.387143 -23.5261 23.366379 1.1914594 -2.02143 -11.482091 -8.020584 -4.550406 33.19006 -4.9002542 -4.252722 -9.827705 24.695837 13.58383 20.688908 -3.2536123 35.90669 -6.700183 10.6201935 -33.849472 3.236849 -4.2491 21.330858 15.934389	Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0).
14274976	9.780262 10.415538 -0.7982752 -10.157848 -5.344353 -10.507254 -11.395137 2.2067153 -6.750075 15.04956 15.311837 -14.000113 2.884169 10.356758 2.2328389 -2.5237403 10.737302 2.4296236 -17.137684 6.8835135 -11.069901 -9.350836 -8.77326 -12.463389 -13.999301 8.350131 2.4857354 27.851673 -7.284816 -11.513597 2.4424176 -2.934637 -6.4966683 10.513925 22.863327 6.5399547 -4.9091344 14.958155 -8.828438 7.1720686 -3.328961 -8.039675 10.012171 -2.389754 -11.18864 -3.2857475 2.9771466 0.59710103 -3.3387113 11.478002 13.595155 0.5705745 13.116723 3.7381034 5.8406262 -1.4357355 1.943049 5.650607 -1.1560881 -4.2172813 4.7962184 -19.18915 -3.128302 24.561356 0.5206111 -0.14507103 3.6794202 2.7554197 7.6934 -10.930972 -3.07402 1.5579975 -10.889657 2.1135263 2.2697833 -3.0699697 -5.4201617 17.835266 7.620039 7.5949273 -8.852422 0.5484317 1.6328189 17.966263 5.4028134 -8.9423685 5.5084286 -3.6215725 26.0763 -14.148451 5.621308 2.5317774 5.05381 -0.49127573 -3.8147178 5.098497 -2.3203604 2.3282976 -0.5557333 4.994737 4.4129486 -6.4323955 -13.5251 0.07333334 -4.4721756 10.625836 -8.319287 -7.7341046 -1.9144855 16.476276 -13.877297 4.3508487 -7.189189 -3.317936 4.122202 -3.8427646 -6.0026727 6.8256736 12.36614 17.680628 17.600672 5.7671404 -1.9846153 -1.1765672 14.170273 -30.138062 18.914116 18.099379 -7.6659155 17.321497 18.475237 -7.642996 -13.69114 5.1145105 14.377567 -2.2494304 8.614737 6.2366557 20.529436 9.148472 -12.23938 2.0420141 2.1217976 9.492978 9.562739 -22.844828 -9.575845 14.671368 -13.939501 0.6010581 -4.408816 -5.539831 -15.448222 5.9352555 1.7737392 -0.9400838 6.1143517 14.449609 21.171814 -5.202497 -17.910633 6.7782507 -9.666354 -11.933986 -2.9352899 -0.7940298 10.044858 12.317907 -8.738803 4.3008595 0.77362186 12.792407 -1.5934607 6.26103 -4.1340966 -3.0007768 11.756418 13.660048 -14.349813 -9.098868 -0.45465606 10.3783245 -10.050604 0.01866351 13.874433 4.374841 -4.802659 0.042706735 8.388443 13.611986 8.25035 20.02148 4.2070484 -8.297435 4.626514 4.546071 10.941407 7.1725345 8.777124 7.2376895 1.1940995 0.7693673 10.467611 9.185297 7.892094 -0.052133128 4.453847 -3.228062 3.7452185 4.721535 -4.749918 -2.642696 -0.2276837 -16.534231 2.9198332 0.33783346 -0.17164063 -9.293248 6.108756 -3.8507864 0.90832925 2.9493496 -10.871417 4.433963 -17.780678 -2.3646927 -11.47303 0.6616524 -6.5593176 14.150731 3.89652 0.8563509 2.007605 -8.2302885 6.6046443 3.8427935 15.780294 -1.149435 -6.3156867 -11.449503 -9.482243 -2.426484 0.8327073 -0.4536936 -4.1043696 5.23221 -1.5786688 4.059749 -7.3956056 5.3337474 10.645525 1.6694 -3.1688962 4.5028567 3.0875921 2.4974344 14.334707 -8.303248 -7.007985 -1.2741715 -2.0725472 -2.0928638 -8.372751 -4.1710496 -0.5673075 -1.29056 5.644826 -8.13932 13.644669 -3.897964 -7.223886 -6.9211974 -4.96718 9.553921 7.1331563 9.179394 -2.66851 -2.0154707 7.3788033 -12.916958 -17.798328 0.89336365 -4.3041162 2.481909 10.082133 -0.3744811 -9.945972 -6.348794 16.358187 11.819272 9.444447 2.7089658 18.077301 -2.6638832 -0.35264647 -15.659935 4.6971965 -2.4366686 2.0948966 7.709512	Cholesteryl all-cis-icosa-8,11,14-trienoate is a cholesterol ester obtained by the formal condensation of cholesterol with all-cis-icosa-8,11,14-trienoic acid. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.
72193636	-3.3217921 6.246759 -3.3480873 -4.7809567 1.4879217 -18.03382 -5.5606785 2.309311 1.531389 3.4224854 12.236274 -13.87066 0.47110838 20.70638 15.375603 5.057933 12.889233 -0.868634 -24.434456 10.433462 -6.193556 -16.074509 0.7256892 -10.77174 2.349335 2.4560614 2.4612813 17.766562 -2.236504 -1.2007709 1.7510225 -4.352822 9.741437 10.594348 4.616332 3.1614006 1.4519857 4.426537 -0.55482674 -7.356682 -7.63067 2.6910188 -0.5050359 -12.239678 5.735219 -6.353756 14.022289 -7.250975 5.288596 19.806742 10.747802 -1.6312362 8.342091 5.1923347 0.21320699 8.004813 -17.204275 -2.1341028 -4.811468 -3.717143 -4.9304037 -7.0807514 -4.1273932 5.614612 -0.6333942 -7.8351636 5.089265 6.6247115 -3.9979143 6.157707 7.770749 -1.9040666 -0.77721924 2.2198837 -2.0936618 -11.797611 -15.710999 22.10263 16.537378 10.039005 2.801459 -9.046526 -1.8214008 -1.5344554 3.3593676 -4.906879 -0.6936543 -7.49846 20.477068 -7.528368 0.03003881 -11.844371 -2.6761441 0.41215128 2.5046444 4.290082 4.5596576 3.5432265 -9.648821 -2.112897 6.1763387 -17.142433 -18.54054 -2.7065783 14.932966 4.140089 -4.5520496 -5.2503047 4.8553023 -5.874538 -10.259562 -1.7128233 -0.52833337 -0.48098934 17.657179 -11.876538 0.15455517 -4.7860823 6.5016255 14.388328 9.703474 1.7648574 -12.237511 -5.986166 16.420355 -16.128675 11.0122175 10.872927 -13.431567 6.3889413 1.5248168 3.3035011 -17.501762 -0.82930124 24.21768 13.32202 -1.6104411 -7.015296 10.152668 16.103813 -7.5309873 -3.8615985 -1.2395167 9.366379 20.122602 -13.484694 -4.4423003 2.7857873 -15.887501 3.3769796 16.086834 -3.693944 -29.084064 6.4840117 -6.9089065 6.6741276 17.747583 2.8182256 -1.672138 -15.81997 -9.799273 1.7019484 -1.2966921 -6.756366 12.923179 -5.7005777 26.78926 9.131543 -6.090229 -13.1027 -3.0372005 6.4304547 14.600697 -5.264659 2.06615 -1.0167625 6.833051 5.159492 -6.4664936 11.562502 3.457273 -4.1439524 -21.822456 -7.7358685 7.7820706 -6.675513 -6.154154 0.60365546 0.18353899 5.0929213 7.1579533 0.66713876 2.7396874 3.573223 -14.752179 2.2418716 9.726647 -6.1171465 -2.4525042 -1.8843583 7.6648693 -15.816784 7.372484 8.719237 0.021637067 -4.316877 -3.9252703 -4.4935327 8.392716 5.541144 -1.0658075 10.030336 -2.5853567 -6.7864127 4.421258 3.2181814 -0.53339946 6.6155434 -0.7521045 -9.231535 6.4027042 -16.062536 -8.153774 0.99054974 -10.889918 -8.492564 6.8176155 -4.666321 1.987077 -8.041304 12.716612 13.372689 6.9422555 -0.13280167 -8.871713 -0.11325151 -4.108094 3.0931163 -2.4588487 -10.328752 -0.150858 -12.6012335 -11.39671 1.1333914 7.215008 -1.9952333 1.3017625 -2.0645063 -1.7389556 1.2541052 4.1376014 16.075893 1.6749182 7.370026 -4.1420364 0.4688949 4.661402 -16.338236 -1.0333111 -5.4400873 -2.7808082 -10.833429 -7.610412 4.7353587 -15.6699505 0.6044788 2.33281 2.648582 3.5704281 10.125392 6.589005 -6.06655 -1.4082459 19.165495 16.662014 -2.0263913 8.828063 9.050399 5.903365 0.23995185 -18.982336 -11.009142 -8.71162 10.445403 14.352933 -14.812079 1.528601 -2.856428 16.886627 4.7411795 -0.8662402 -1.6772543 16.670824 -1.1479205 3.3020558 -13.845941 8.779277 -10.732093 7.0596685 7.13196	(+)-gallocatechin-(4alpha->6)-(+)-catechin is a proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4alpha->6)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-catechin and a (+)-gallocatechin.
24850616	-2.5678232 12.115314 1.64601 -3.0818427 1.2747422 -23.268644 -5.080876 2.084289 6.2490544 4.534257 3.1126685 -7.0804553 -5.702759 10.476304 6.9407353 -3.1318662 5.949526 -4.14795 -24.96421 12.727007 -7.5893836 -12.033324 -7.1521993 -10.533788 -8.394285 0.4543453 0.07754961 10.883352 -1.3829733 -7.5968523 -0.23813808 -1.7606659 5.4103813 9.395436 12.682761 4.569803 -0.15023288 9.642538 2.3459647 1.3358649 -11.575529 7.73387 0.8324217 -3.1883576 -4.2114716 -5.4755425 5.2812653 0.6722306 -2.2796004 18.19155 12.092654 -2.0387764 9.278149 2.6162987 10.935003 -0.004774511 -5.9330077 1.2321826 -6.685141 -0.26075765 1.7296814 -6.4465556 -1.8562942 7.2157006 -5.899783 2.4434114 1.9668149 2.0110512 0.21463618 -2.830429 0.3243977 6.795539 -8.820068 6.3409333 -1.4417963 -6.4034185 -18.34829 14.60457 1.8764784 9.442593 -5.996994 -10.013512 -1.4203205 1.6309794 2.2526455 -4.12364 6.1603208 0.4044653 12.073687 -4.5880685 -2.715857 -6.4424353 0.040589333 4.881024 0.2803221 -4.1738033 7.4393344 0.99306846 -5.0550423 -4.4836144 4.1104865 -3.8641448 -13.9770975 -3.4639769 9.872848 5.518063 0.03560663 -7.353213 2.092244 5.392788 -6.1599393 -0.44572186 -1.9165125 -3.623934 16.11986 -9.681728 1.138585 6.279614 8.922079 8.108862 7.857457 1.0092814 -12.389368 -5.272983 11.068822 -21.69985 16.374483 10.700927 -9.476686 7.0973306 4.6328907 3.713591 -14.11628 13.854837 21.453228 7.9286704 1.3827715 -5.4442997 11.852868 13.726716 -7.4437914 0.45354697 1.386171 4.502606 26.04392 -13.138567 -6.8187156 13.151841 -14.046218 4.9459934 16.326733 -2.3240647 -14.803664 3.8352783 -1.8224379 7.562131 16.917679 6.9925537 17.002117 -10.42304 -17.521494 0.5238695 -7.8292785 -2.7078943 8.991316 -4.793006 32.789967 10.264218 -12.159875 -2.877514 7.865175 7.639886 11.0342045 -1.315456 1.0437864 -2.958782 13.998701 9.398976 -9.059977 -1.9160378 -0.64561325 1.2546028 -14.757379 -1.6394246 5.107958 -2.080893 -4.235587 -4.249411 -0.0064046644 -1.0456318 12.068077 1.7274123 3.003221 2.3463585 -3.2653704 3.065897 5.7208686 1.4016094 1.200203 0.6289415 -2.0283206 -8.841141 5.4570427 14.066719 4.8091464 0.19421709 -0.36028868 0.44467154 5.4460835 10.192184 0.10689095 2.6384776 -4.398402 -3.4688723 0.55888337 8.331423 -5.85238 2.152628 5.514614 -7.6471887 1.2954705 -8.5209675 -7.3604436 5.1702724 -9.456262 -6.6184893 -2.1876097 1.6173214 4.629211 0.31408626 3.4778736 11.074042 3.0315664 -1.3077465 -4.21979 2.428999 7.6489434 -0.29414624 -10.111317 -4.928405 -3.4026656 -4.926123 -3.4770453 -0.22567178 5.0904245 -2.8121626 4.3362093 -6.023265 -5.6647563 -0.2655899 3.6834786 7.4026985 -1.7111478 2.3778992 1.6141635 8.298624 2.5645204 -15.555626 -4.208951 -1.513566 -7.8265004 -6.067993 -3.0212262 1.2903419 -3.5827734 -5.5841894 2.6282494 4.288261 6.496256 2.187754 1.2108868 -0.61323094 2.9961116 7.453821 20.15343 7.0458727 0.93361574 -1.7613848 5.3416758 5.059187 -5.856683 -9.951531 -3.4012632 5.772709 9.824291 -8.466749 1.1852257 -5.1241407 12.024765 1.5240796 5.6431184 -3.3131225 19.491241 -3.0336034 5.4366755 -13.75129 -0.62539274 -4.7239785 6.9391885 8.463761	Locoracemoside B is an O-acyl carbohydrate consisting of 6-O-beta-D-glucopyranuronosyl-beta-D-glucopyranose attached to a 4-methoxybenzyl and a benzoyl group at positions 1 and 3 respectively. Isolated from Symplocos racemosa, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is an O-acyl carbohydrate, a disaccharide derivative, a benzoate ester and a monomethoxybenzene.
52923295	8.6323185 16.019953 5.3349767 -12.628863 3.0294147 -12.205008 -10.346641 6.9407563 -15.206502 13.040893 24.515831 -13.673082 8.632518 3.288741 1.8558135 -9.484598 5.347261 13.583974 -26.593904 3.290476 -5.2007093 -6.6147184 0.54499537 -20.13604 -12.558993 12.866549 0.9663663 25.219042 -12.339273 -15.489233 -0.025391798 -12.434282 -7.7938023 9.8979025 25.534473 15.459973 -3.6183057 26.920912 -1.4175105 11.997215 -0.7326335 -18.247957 -5.9767694 -7.714809 -21.975544 5.6176066 1.6347122 3.5885856 -4.326555 7.5425625 20.299404 8.162092 17.03971 9.772491 10.98886 -15.788193 -1.0460955 -0.783396 -2.4682639 -10.653399 0.0828881 -21.984787 1.5083324 26.899559 7.929789 4.3530855 3.8052087 -3.876363 13.328502 -15.369864 4.611448 -1.4850602 -12.313084 8.927114 -2.4827573 7.5470004 -10.858693 16.985092 8.210918 7.788998 -10.535025 0.43614045 2.794781 18.728264 3.1757884 -1.0223184 4.7194033 4.9943156 26.479595 -16.173073 2.5121942 8.651712 18.165668 -6.011432 -6.033047 -0.5335795 6.2053614 0.1938508 10.344596 11.519531 11.444722 6.757792 -10.111179 -2.139428 -22.022223 10.062047 1.5883765 -3.6257575 11.082751 21.215996 -12.917062 3.5798638 -24.88145 -7.392277 3.2199445 9.191294 -13.086098 12.289977 14.280248 18.26428 30.781933 1.6714374 -2.664974 1.3257737 16.369816 -45.114574 23.38802 31.353994 -4.5217266 24.104288 23.143703 -16.773083 -11.117049 8.702577 18.716284 -4.97781 9.437622 3.0323253 28.679398 8.320904 -10.240097 1.7698529 3.2748663 9.111132 24.209955 -34.00134 -5.928252 25.592834 -20.006947 -0.3373932 3.4002705 -1.2345505 -23.752745 4.230035 -8.168517 7.9833765 4.9234366 22.897285 34.83766 -6.562145 -23.692602 12.549619 -9.553382 -14.080654 21.19341 -0.14031689 8.716464 23.51067 -11.176265 15.69775 9.953006 20.814095 -1.0875775 6.9863486 -2.6177635 1.7236626 32.62475 8.238154 -17.975124 -18.290937 1.7605743 6.3183565 -10.863273 -3.6023836 16.178114 7.247344 -8.731237 0.61738575 8.881893 15.155912 6.9458876 29.464552 0.18325871 -4.386652 3.4285939 6.506974 9.6777115 11.97886 9.791365 5.9913225 -9.343365 0.5394158 6.575694 2.9613168 9.635882 -9.23164 1.6898725 -6.1665735 5.803413 0.7596789 -11.201536 1.4473213 11.577371 -19.677366 1.7119743 -3.7094407 -2.3696227 -7.4011045 20.54537 -7.7428174 -8.691828 18.862446 -13.946935 8.17746 -36.91676 5.7291455 -16.240362 -2.5522838 -8.897615 11.448516 11.213974 7.3958287 -6.0495744 -14.282977 7.2186503 1.5631251 26.020987 -5.472328 -16.645472 -8.248283 -3.6438158 -1.817868 6.6539974 -7.6889486 4.2434316 8.368904 -1.5542434 -0.102448985 -6.711757 23.22145 14.530119 3.91512 -0.07215497 2.0413864 7.471294 -8.258028 17.364548 -11.738595 -16.392597 -11.628057 10.33924 -11.449423 -5.2449055 -11.558819 14.113847 2.0729373 8.536551 -10.406894 17.588993 -7.243682 -11.751635 -4.294765 4.714143 4.277175 2.6106963 28.98446 -4.135079 -5.4060903 16.833963 -9.881275 -10.077588 5.1308403 -10.885553 1.2441379 17.548914 13.921388 6.3002853 -11.297864 13.2308 12.695315 15.605106 6.4347005 13.2388735 -4.665507 13.247165 -8.929124 3.0539234 5.5544543 4.684021 8.4824505	1-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (5Z,8Z,11Z,14Z)-eicosatetraenoyl and (9Z,12Z)-octadecadienoyl respectively. It derives from an arachidonic acid and a linoleic acid.
164673	6.6725497 5.4917436 -1.7529404 -3.239233 -4.2078004 -7.713083 -3.8476794 1.0880669 1.8394246 9.234068 5.3722 -7.9209156 -2.2404637 8.940282 1.0814351 1.35273 10.018453 -3.5637882 -10.8225155 6.6253433 -8.049363 -9.333308 -8.719118 -2.9968755 -9.998678 3.9306452 3.059054 15.963382 -1.3295181 -7.37006 0.8691893 2.4456692 -1.5007777 8.220517 12.355645 0.12770422 -2.6454306 5.729224 -5.6726904 1.872608 -7.615925 1.124183 10.372327 0.09207411 -4.192135 -1.8629014 2.9833167 0.114325464 -1.9044805 7.252588 5.1132197 -4.0675173 6.4754586 -1.1696798 3.8885865 5.3152485 0.5317082 7.2522974 -1.1199741 -1.2010648 6.7190366 -8.690523 -1.4645549 12.338298 -5.035001 -2.887919 3.1584392 4.972836 3.0796719 -5.8409615 -4.8093953 4.225723 -7.4454675 0.65823245 3.880937 -6.566396 -4.4191375 9.100368 3.789435 3.9213815 -4.228361 -2.9491158 -1.7586637 8.742573 2.9212646 -8.308568 5.7646585 -3.460404 12.82647 -5.0941024 4.5682077 -1.1044223 -2.8429027 2.7625365 -2.981701 5.2206693 -0.65177387 0.5418589 -3.9758785 -3.0414324 2.1703691 -7.535152 -9.874495 0.061165087 6.222916 5.2223177 -9.598736 -6.246883 -6.181348 9.226772 -9.5084505 2.7260802 5.6191816 -0.71578026 7.1610384 -7.465321 -0.5568697 1.4481621 6.584293 8.56219 4.5230885 3.51855 -5.8835063 -2.5167432 6.4522014 -11.783305 10.898997 5.42323 -6.898179 7.38717 4.5451117 2.108341 -10.834337 3.047323 8.974426 1.2834183 6.4724545 3.8166099 10.908756 7.577901 -7.2687054 1.8602285 1.8979183 5.5283394 2.9256394 -5.434888 -8.225955 7.6442876 -6.210577 1.344049 -2.304821 -1.4662902 -7.971197 2.3118656 4.881368 -2.2627063 8.8860655 6.147285 9.136481 -3.460931 -10.760352 1.3482363 -7.665363 -4.5236945 -12.007327 -3.3987033 11.705197 3.7345386 -6.8911395 -2.8477056 -1.0413651 4.7882385 2.1459842 2.3712718 -3.3404038 -3.100355 3.120819 11.359115 -3.713526 0.91330224 -2.792933 5.5308795 -7.6947193 1.4115112 6.0648637 1.0208902 -0.31777942 -3.011345 3.5557544 4.581554 8.903484 8.581489 5.0223217 -7.3439646 2.080714 4.591352 6.9925385 2.0940306 3.655261 4.2461 3.5192077 2.6624556 7.0431356 8.130531 4.944811 4.4349036 3.283013 -0.40428162 2.4368145 6.6777377 1.5195353 -1.965064 -7.009262 -6.5685797 1.8856486 3.1697521 0.73755264 -4.861392 0.26609817 -1.0381303 3.8556762 -5.6422286 -4.649106 2.6003332 -1.353821 -7.9505625 -6.6734285 2.4996266 -1.332853 7.174323 0.9666088 -1.8128341 2.9611366 0.6681298 1.8034285 3.7602592 6.5364943 0.8810217 -1.6713804 -8.778645 -6.7384677 -1.339241 -3.9076087 2.8908246 -3.8857374 -0.5713542 -1.8272971 4.405866 -3.5228841 -5.8910236 5.5146427 0.94099575 -3.8282046 3.956055 0.6378705 8.211282 6.415138 -5.7790318 -1.251657 3.1355755 -6.008938 0.536868 -4.2532363 0.5496433 -4.1928816 -2.8956182 3.0878317 -3.5935378 6.837261 -1.3998694 -2.88107 -1.8738966 -2.397228 5.20722 9.85728 1.0968024 -1.5947995 -3.9882934 -2.308326 -6.829734 -8.002413 -3.5053954 2.618929 -0.5252305 1.5096474 -9.448252 -12.096368 -3.1094985 11.099896 3.7717812 3.49014 -3.1678247 14.1412525 -0.66498315 -4.4539466 -13.670551 1.4014754 -2.8502138 3.8039103 5.624832	3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid is a dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 7alpha. The 3beta-hydroxy epimer of chenodeoxycholic acid. It has a role as a human metabolite. It is a bile acid, a 7alpha-hydroxy steroid, a 3beta-hydroxy steroid and a dihydroxy-5beta-cholanic acid. It is a conjugate acid of a 3beta,7alpha-dihydroxy-5beta-cholan-24-oate.
135563723	4.591621 5.5675125 -1.4732664 -6.3335147 -9.9498 -5.274326 -5.731676 -1.2954733 5.591207 7.2593756 10.402405 -9.074185 -0.7697658 15.307394 2.8659787 -3.84701 15.657904 -4.0016313 -14.323465 5.101889 0.046043277 -14.823163 -7.179354 0.39591464 -8.429934 -1.215008 -0.6318636 15.279079 -1.8135194 -9.759981 2.0643106 -0.5254877 -2.6298656 7.5609508 10.954633 2.1359186 -4.1914654 8.346477 -2.9951696 0.8451187 -4.370301 6.6739516 12.560867 -9.894594 -1.3610612 -2.6294117 -0.5208035 -0.050765175 -1.0026882 5.409649 9.238395 -9.217245 3.773257 4.5058684 2.651681 8.855727 -2.5963132 3.4662116 -4.2354693 -1.5501144 6.656998 -6.5159807 -5.35018 13.540882 -5.953192 -1.8053119 5.047136 7.1289682 1.5175524 -2.185218 -3.6288495 1.4530692 -11.107075 -2.816463 2.5103207 -5.4690146 -4.1834188 13.251436 6.9299026 11.1535425 -3.6822329 -3.8089128 -1.6200778 10.261744 2.896989 -5.2834725 1.8648083 -4.0354776 13.368124 -5.0438485 1.1440464 0.7127118 -2.6086519 1.8941399 -2.24092 7.676592 3.5473118 5.5422597 -6.280567 -2.7118778 2.9116611 -14.654789 -9.365759 0.6742603 4.9986625 5.0525455 -2.359507 -13.853353 -3.671471 8.994405 -7.0221577 5.6271887 -1.0544405 -4.070811 11.077842 -4.6138706 1.2552289 -3.089487 4.7315593 10.013986 4.4265914 2.477377 -4.4786096 -2.3992498 8.914496 -15.861621 12.262473 2.399136 -0.75412136 9.452846 4.435061 0.56436455 -12.412986 4.4355435 13.46016 7.369665 4.587192 4.517603 16.363865 12.647875 -7.6989975 -1.7608607 -4.674296 2.2706287 7.0820503 -12.104009 -9.256274 7.27984 -4.8600497 -1.6665529 -4.102958 -1.1639614 -14.683266 3.7895794 5.247666 -1.006637 6.1361103 7.9186378 9.474373 -6.5496597 -7.4020224 3.4349234 -5.0939918 -5.062634 -6.961265 -0.43785173 14.16868 6.4556847 -11.682142 -2.0776672 4.9627867 9.958604 1.274392 2.0156999 -3.942805 -4.7655983 2.7529716 10.264396 -1.5504649 0.95924836 -2.9103343 3.2477481 -10.525109 -1.8387913 2.324279 -3.1716497 -12.390965 7.930844 2.420718 1.8209082 8.774683 6.516985 2.8705366 -5.499783 4.851762 -1.5772803 10.853845 -3.4592097 1.8824905 3.7815218 -0.8663807 0.19029066 3.0685484 12.073566 1.6419634 3.5309973 8.844995 -0.36983436 6.913802 8.1981325 -0.21438947 1.7720907 -5.4151387 -8.321422 3.8203418 0.5218229 -1.0933383 0.625506 4.2479367 4.701149 4.127645 -5.0593925 -6.719712 2.2236683 -4.18484 -7.929517 1.6657401 1.6229124 2.598663 3.3787994 2.6192465 5.921242 2.5119853 -7.7516117 1.7112528 2.7405512 3.2627957 -1.9259094 -4.401787 -9.772385 -3.3426845 1.8518121 -7.2885923 2.1598504 -6.107908 -6.044075 0.3263743 6.700162 -4.6243315 -6.0983844 1.0297982 1.573268 -3.563821 -0.6396839 1.229504 6.6929197 2.9735003 -3.374151 4.3658705 -2.3909755 -6.237611 -2.7966728 -6.014569 0.9608266 -4.307761 -2.6444921 1.3072213 1.4574264 2.3648503 -4.9048824 1.9639108 -2.3654015 -0.7593365 14.146494 6.278275 -1.15633 -0.1918887 5.5807533 -0.18842682 -4.9953485 -14.220337 -4.475957 -3.7974222 2.2894096 1.7801967 -6.4843364 -7.9389873 1.8485887 10.173608 3.9553673 7.5031133 -0.75548005 17.50835 1.8425637 -3.9585698 -16.26496 2.2485328 -1.563424 3.464136 10.505614	Andrastin B(1-) is an enolate anion resulting from the deprotonation of the enol group of andrastin B. Major species at pH 7.3. Published in Tetrahedron, 2013, 69(38), 8199-8204. http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin B.
132274126	-14.281576 36.781677 19.285862 -5.5284166 -0.440857 -97.96905 10.789518 -2.5229034 56.740448 21.674162 1.0181257 -23.781607 -45.7781 28.441133 24.222595 -11.845272 27.136576 -42.332565 -116.511116 57.10956 -29.69023 -78.2183 -56.33356 -26.036581 -42.91486 12.261896 15.928894 32.537403 7.2001977 -32.821873 13.1758995 -13.505308 12.712901 45.17699 82.03081 3.1540606 -25.459799 52.286167 9.529177 1.4332386 -53.961536 23.1646 -6.210884 3.7493362 -16.754877 -1.0023259 -5.2351265 35.65243 -8.938062 102.42025 38.620163 -15.240614 49.63384 10.638183 74.66515 2.8148024 -16.710155 52.239273 -18.47839 -11.810737 24.805975 -37.382084 7.096381 32.526222 -32.649876 -0.70268023 26.384771 18.69425 -1.798454 -35.944344 3.469374 23.14506 -55.076984 20.493132 -0.6407711 -30.599035 -84.022 54.86308 -2.0073051 14.936839 -50.6088 -37.008644 -26.015491 16.252497 30.183186 -15.489959 43.3529 14.583912 42.627895 -15.208546 -6.3726645 -1.4752316 -1.7817456 20.732363 -10.351429 -18.194006 43.169918 12.230165 -2.2852223 -19.328405 49.737873 -5.5496407 -68.56466 -6.0979524 43.49582 18.396269 -10.347101 5.960245 7.0646815 29.097837 -36.800777 27.869394 15.16757 -8.950193 73.14193 -46.6916 -22.070404 28.26175 51.593304 39.66936 43.351276 18.068794 -56.378334 -18.41792 36.055096 -95.549706 80.50236 43.616383 -60.38209 41.10811 0.56582636 24.106117 -67.24249 83.16823 105.79637 19.468166 22.49562 -16.27994 82.7361 67.32871 -39.717365 -2.6077375 16.09809 24.244171 108.30577 -44.261646 -37.56005 81.3622 -60.396034 9.779663 38.710068 23.022648 -50.108963 20.94533 3.5837693 27.790504 91.30048 51.814156 98.00711 -22.649193 -91.953964 2.1994128 -45.0444 -3.2159057 27.635107 -14.133039 137.05931 38.070168 -57.068386 1.2259583 39.25758 55.143 42.441574 -12.28812 -17.448849 2.645094 71.56361 67.69874 -18.22193 -12.519895 -51.406967 9.238407 -50.723026 5.4308343 7.4910893 -14.940972 11.651307 -36.599895 19.829514 -3.3212802 35.40899 27.738985 14.718526 29.88662 6.5940557 35.963333 13.17103 5.995842 12.520699 11.076656 1.9352314 -5.9467053 27.825226 66.93631 26.925716 -5.909272 -7.984549 1.2614242 -1.9666835 38.896744 13.059062 -14.067057 -36.715675 -18.681366 -22.552042 42.31806 -13.392394 -1.319979 26.370821 -27.083752 -9.34136 -0.5216092 -6.150628 48.795403 -25.712128 -45.05996 -47.998188 20.52897 18.472944 28.457985 0.81118727 13.720581 11.099462 4.375449 -7.8111405 6.103927 51.71417 -3.0334148 -71.319244 -34.53782 -12.335318 -4.4730062 -2.2935648 -13.866745 42.349678 9.217705 6.3952646 -34.630676 -15.0713215 -9.409942 20.353071 17.108912 -29.954067 29.466274 29.346416 39.7277 2.5026217 -70.69318 -30.143747 18.528156 -34.030254 -32.984962 12.082648 -6.9568243 10.773612 -20.116634 35.014084 28.267323 51.867584 -14.623297 6.2736163 3.790129 4.545409 6.009076 75.77322 68.74207 -10.623001 -33.56494 35.02378 32.33027 -0.13939124 -11.177781 12.693594 3.4703593 49.241764 -43.907402 -29.463024 -17.262735 59.91255 14.75483 29.524889 -34.3359 88.8474 -11.125226 19.873198 -78.16863 -15.07074 -19.653023 42.79757 21.713463	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino oligosaccharide that is a branched undecasaccharide derivative consisting of a heptasaccharide chain of alpha-sialyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (2->3), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl tetrasaccharide branch and to the reducing end N-acetyl-beta-D-glucosamine residue of which is (1->6)-linked an alpha-L-fucose residue. When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker cetuximab, the terminal Neu5Ac residue may be replaced by Neu5Gc, while the fucose residue may be absent. When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker infliximab, the terminal Neu5Ac residue may be replaced by Neu5Gc, while one or both of the fucose and terminal galactose residues may be absent. It is an amino oligosaccharide, a glucosamine oligosaccharide and a N-glycan derivative.
25244191	9.276086 20.17889 7.594352 -11.137038 7.9150867 -25.738108 -4.9010835 19.37659 2.610693 14.73205 19.140251 -17.722225 -1.1027498 4.1800895 4.1059327 -13.092992 3.9941366 2.154526 -34.06425 10.742477 -23.80922 -20.855263 -17.988338 -23.36129 -16.975298 12.19742 4.746125 20.696753 -11.275803 -18.07178 -1.22182 -5.8877583 2.155988 17.943527 20.753057 11.288652 0.93642104 26.90427 -1.3250302 10.362783 -15.445726 -5.49138 -3.4631147 -8.933393 -22.293505 1.3449837 6.6779947 0.93062145 -4.6056714 10.578162 25.937979 0.8276598 16.438168 13.609047 20.856781 -9.268306 4.1706147 -3.6315777 -8.368055 -12.628064 4.5706544 -17.358498 9.10051 18.7171 0.5313961 -0.4746834 6.957816 1.0095042 7.2219367 1.0032926 0.68389624 6.2039137 -21.46561 10.363776 -3.1067867 1.9550046 -19.163671 9.4089775 6.648755 6.49874 -11.9959 -12.990196 -1.597414 10.9511595 4.231775 -2.702287 13.815115 10.511065 21.140553 -11.326054 -2.7178845 3.942808 9.324189 3.0521188 -7.6138153 -0.12044904 16.26101 -2.5836163 8.3013735 7.565003 12.39984 10.858067 -13.086371 -2.000907 -8.565262 -0.5732116 1.8325862 -2.2965183 10.049079 26.624695 -20.432817 -1.2957914 -16.5212 -2.7348256 16.116877 0.17284398 -2.6008945 2.0310125 16.562372 17.73579 25.536716 -1.3478402 -28.485388 -1.9245507 13.269336 -30.612295 31.778685 20.982763 -0.4911188 23.570007 19.107084 -4.5378723 -19.376873 20.948673 27.678522 0.9534154 10.754754 1.2881961 33.520893 14.763807 -4.024809 -5.3717256 3.5266728 19.390108 32.034733 -30.111395 -7.046275 31.519087 -25.23617 3.832841 16.53398 1.9714067 -25.141788 2.3179612 -8.746722 7.0333805 21.056107 25.200281 29.92585 -10.845847 -19.118921 4.0658207 -23.064756 -15.149135 13.375117 -11.767218 28.991068 16.928638 -21.24056 3.3580103 9.22556 16.909107 10.500885 -6.324024 0.18830532 -7.215487 30.70234 12.806451 -5.9722404 -13.706393 3.3400388 0.10578364 -10.095638 -2.4106584 15.664929 3.1251643 -5.114525 -2.248026 5.9742084 4.962632 15.926973 19.731367 0.61560196 -3.0673058 -8.941578 4.7203426 3.266441 1.0074831 -0.14994028 -1.3374798 -14.558726 -11.865967 12.938396 19.289753 3.2686574 -0.97521734 3.4928 -1.9716204 12.881026 13.997282 -0.38143566 1.7582078 3.5029297 -2.0626338 -0.17348936 9.96003 -9.06586 5.074014 17.557384 -1.9746789 -4.2173343 -3.4438515 -12.487374 9.840484 -26.358025 -8.702838 -6.2406063 0.22576202 -3.41228 1.721955 -1.4996524 13.942275 -9.5973 -9.680057 2.1482494 2.3374057 24.604017 -4.736738 -4.367457 -3.332754 7.655537 -1.7452736 0.06216991 -8.183235 14.370379 0.16410942 5.2132716 -7.1193233 -5.7248216 2.8922596 17.516247 7.139499 4.636916 0.4632213 -2.292592 6.47424 8.436536 -22.66258 -8.418551 -7.698575 0.25502393 -12.265844 -2.5909839 -6.1107163 10.266824 -3.8944063 5.3274307 -0.3684559 13.867194 -8.402878 -3.4171462 4.2700977 16.354088 1.9264086 21.758703 10.399465 -3.4604754 -15.748134 3.9167414 1.1389507 -0.78123105 -7.4752684 -10.38198 -1.6458925 17.67328 -6.1172905 1.4443147 -8.354092 11.178477 -2.380287 22.2757 2.2594762 17.19899 -6.192266 6.370795 -20.9671 0.93276834 8.665445 8.608568 11.362194	3-oxopalmitoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopalmitoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxopalmitoyl-CoA.
91972242	10.179432 27.85611 6.167833 -13.429078 6.7309113 -29.172009 -9.247319 17.821423 -6.2282405 21.046179 28.656982 -21.807392 4.303593 8.77603 6.9927583 -11.999533 11.627455 8.52838 -45.44107 14.907534 -20.270298 -18.170929 -17.122309 -29.205524 -21.316217 15.581324 5.6867123 30.944609 -13.688017 -19.712055 0.8127886 -6.640873 -0.34466463 20.53867 34.1233 16.59603 1.4604402 32.845222 -0.9508555 10.547839 -9.944275 -13.37336 -7.5752277 -9.656782 -30.171604 2.7152715 5.73005 3.1631083 -5.3475895 15.795423 30.017632 7.1019154 21.452322 18.641722 21.722652 -14.54208 1.1032467 -0.2802515 -6.5662055 -18.251656 3.9344375 -25.413406 9.730578 33.16208 1.5391017 0.15115786 6.035203 0.7443933 10.972048 -7.7289352 4.4228635 3.047574 -25.096228 13.556772 -1.8073289 7.387023 -19.603214 20.017433 10.409386 8.520903 -14.492412 -8.191344 2.9597735 22.694233 4.4581323 -2.9201035 12.016525 6.4044023 30.470013 -21.7027 -0.8364489 4.2616844 18.747423 -0.7091348 -7.8655257 -3.1502962 13.59036 -1.7256268 10.522502 11.23519 16.018211 12.684564 -18.432346 -2.4022098 -12.412959 6.411211 2.5568275 2.2772574 14.500378 32.009544 -23.48067 0.94119555 -25.304878 -8.298077 12.507415 -0.7980573 -11.791558 10.996108 21.96884 26.034637 35.576397 1.2316738 -23.166422 0.6847168 22.065548 -45.44115 38.427673 31.270288 -8.447527 33.455822 26.834759 -10.831255 -22.106739 22.424688 36.526733 -5.803079 13.790161 1.4000846 41.00349 19.815643 -7.0895433 -4.337472 8.691116 21.85054 38.755756 -42.262356 -13.10227 39.82982 -34.747112 3.0874796 16.484585 -2.0632493 -34.563065 7.564384 -13.137473 9.487442 20.562578 32.513393 42.725258 -14.96165 -26.973085 7.8583407 -25.488491 -16.783993 21.383232 -7.704768 32.30404 25.796558 -19.322409 6.395475 8.297697 20.967703 10.495295 -2.651731 0.6502911 -3.7321327 39.95312 12.177164 -14.607774 -13.28211 1.779718 1.1079105 -11.480634 -1.83054 25.707685 6.0758038 -5.7804465 -6.673807 9.420923 8.700936 17.040018 26.12693 2.5562131 -6.9100485 -2.0036604 14.445292 8.27972 3.627645 6.006969 1.8876781 -10.399912 -8.633751 15.685087 15.337702 7.764248 -5.9436073 3.119105 -8.955218 13.919089 9.44595 -1.9046954 7.31567 10.625737 -10.358504 5.091643 7.0474563 -6.647821 0.7639682 21.623323 -7.954474 -9.43549 3.64153 -15.862523 12.796775 -39.23594 -3.3539214 -16.310875 -1.3220612 -5.5006285 6.946583 4.630642 14.233607 -9.995952 -11.802404 1.5643849 2.4883156 32.00402 -6.236754 -12.95169 -10.255079 2.343758 -3.1999447 1.9329958 -8.160635 12.009471 5.3246684 0.4157647 -9.834828 -9.185919 15.560345 24.625511 8.352792 3.6046562 3.63799 2.8270278 1.1683822 15.881918 -26.389473 -17.997313 -10.429552 1.7167364 -15.6093855 -8.821411 -8.377426 11.01451 -2.4425876 15.757353 -5.2025514 20.14281 -9.693282 -8.253072 2.0038483 12.021772 0.5079547 17.952982 23.919052 -6.357644 -12.713041 11.863721 -5.142418 -7.427605 -0.5082461 -13.513665 1.4338095 22.328646 0.8202206 2.2326226 -11.759147 17.959324 5.4423 20.453604 -1.6518496 21.109827 -5.586341 9.054957 -19.696196 3.717107 8.991809 8.284825 10.362683	(14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-).
129011080	3.4199405 11.80208 1.1621932 -6.2778387 -2.1584203 -10.67066 -6.7219214 2.956925 -2.6245718 6.332648 6.3815694 -6.094618 -1.3272525 5.2317095 0.38937485 -0.643934 6.0719914 2.4861007 -15.511287 6.5618343 -6.1989794 -7.6030693 -4.1337924 -9.360922 -7.2366347 5.030927 3.426108 12.299928 -2.8434157 -6.0182276 2.1530557 -5.441894 -1.7640954 7.6704097 14.168545 3.9524503 -2.427865 9.718442 -3.4703598 1.2415729 -3.9143724 -3.5054047 2.1845374 -1.2364032 -7.9185076 -1.8195866 0.16807288 3.4028835 -1.8560355 9.450936 7.722177 0.20330067 7.803272 2.4547572 4.7192097 -2.849909 1.1176068 2.7141109 -1.635712 -4.0413637 1.1908576 -9.519834 0.8372978 13.134303 0.48248103 -1.7998013 3.3959613 1.8099626 3.7244115 -5.487557 0.4256942 4.108731 -5.917752 3.397738 -0.1536352 -0.73091066 -6.9440227 10.392296 3.4163985 2.8843591 -7.5935035 -2.0415497 1.7142118 6.667435 3.5416675 -4.217831 3.661147 0.61048174 13.738357 -6.5606527 3.4382648 1.377884 3.4015431 -0.2924065 -1.5084487 1.8642256 0.35043716 -0.11864635 1.1467985 0.008835182 6.181056 -1.0817358 -8.581875 -3.875979 -0.4291678 5.1199293 -3.5621085 1.8142766 0.19556956 7.4701433 -6.74699 -0.6670883 -4.7488246 -3.0818715 5.1319575 -3.5529141 -6.367879 5.3774652 7.3037343 7.953774 9.433765 3.265003 -5.5292387 -1.3229682 6.951886 -15.832609 11.422319 11.359856 -6.257919 8.017928 8.226599 -1.1052029 -8.3366375 5.7261825 12.816011 -1.6324083 3.2317646 2.9212122 12.951251 5.4497285 -4.874498 0.8973522 2.0572946 6.6990676 10.780552 -11.569293 -4.636978 11.093079 -9.335741 2.7677114 2.4702039 -0.49239182 -10.942938 3.5281217 -1.345117 0.40330502 8.067037 10.259062 13.759715 -4.6211343 -13.634136 2.209742 -4.2075996 -6.3405666 2.3132489 -0.96939856 12.4846 7.626642 -6.75251 4.806479 1.5842332 9.265741 0.8840457 0.42846924 -3.3817499 0.40877396 12.233434 8.763451 -6.9668074 -4.930506 -0.2859891 1.1096216 -10.048372 1.6468954 6.391189 1.8363609 -1.1067504 -2.5453296 5.8707404 5.6185846 4.8389745 12.031809 0.41724288 -1.603971 1.0062225 4.9984117 6.0046754 3.9533067 4.5253477 3.240549 0.8738791 -0.75617635 4.5747576 5.5019903 5.9675145 -2.3474646 -0.65217024 -4.178789 1.9733423 2.2776504 0.25948864 0.53279346 1.5250323 -8.400974 -0.5755574 2.7050455 -1.7313228 -4.3605146 6.1303062 -4.995752 -0.74097556 1.8865972 -3.1231413 7.50422 -12.787822 -0.68611586 -7.972193 2.656009 -3.2885401 4.8234143 4.8118596 0.869436 1.0491749 -2.9977345 2.9436991 -0.6486034 9.853385 0.3608566 -7.704854 -5.6180058 -2.8319478 -4.416339 0.57645744 -3.1105003 5.610392 2.4114196 -1.7554246 -1.8819777 -3.9184396 3.0645595 8.325093 2.333417 -1.8021157 2.931014 4.7373953 -2.628178 8.907737 -7.1280565 -7.1413536 -0.79880774 0.08419009 -5.1136074 -1.5049295 -3.4227448 2.2206151 0.30189627 5.3510365 -3.6796865 8.57628 -2.6553268 -2.8628068 -1.283814 -0.9056549 1.2659254 7.7630434 11.218538 -1.2584684 -4.5890827 4.1948338 -3.4254248 -7.5341783 0.6762117 -1.3628225 1.9620966 7.9536343 -1.1386379 -4.704218 -4.14679 9.765837 4.6332493 4.5512905 -1.1756538 12.020548 -3.4569592 1.9373829 -10.881014 3.3452718 -1.841642 3.986497 4.9946218	Prostaglandin I2 2-glyceryl ester is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin I2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a secondary allylic alcohol, a prostaglandins I and a diol. It derives from a prostaglandin I2.
75919	-1.0112001 2.8995614 -0.7251529 -1.3084269 2.4030302 -2.6921463 -4.3138847 2.4279659 -1.9031876 2.0735455 0.9573178 -2.4374053 -0.047050864 2.2164204 0.57443374 -0.73680323 -0.080276445 0.55683666 -4.221218 1.5063624 -2.6538386 -0.57488483 -2.0961592 -2.869518 -0.32296973 0.46023598 -1.3185018 2.009348 -0.6423467 -2.381311 0.0028518662 -0.0016031526 0.94174206 0.84234226 0.41169 1.3449202 0.8815676 1.6543406 0.094149396 0.22267202 -1.3969692 -0.10458669 0.49893442 -0.3967659 -3.1337965 -1.1602384 2.1326342 -0.56697536 -0.50161815 1.2088033 1.6186191 0.252145 1.4312984 1.2383903 -1.3142071 -1.2381372 0.60625064 -2.3062704 -2.2840946 -1.5193721 -0.82907736 -0.28572968 2.189822 1.4042307 -0.6189725 0.9828176 -0.97897995 0.21737753 -0.9031637 1.7057302 -0.5650344 1.9503603 -2.3266304 -0.21677193 -1.1951613 0.37321624 -1.6632771 2.3913937 1.683216 3.3709805 0.20393255 -0.672297 1.383094 1.2656318 -1.4376335 0.010893741 2.006385 -0.7702964 3.2299125 -0.63100237 -1.568299 -1.6743573 -0.31547886 -0.07333058 -0.7759448 -0.058850184 -1.110578 0.19612144 -1.5188465 0.5316511 -1.069304 0.17006037 -1.3270857 -1.2728848 1.3332106 -0.005059138 1.5840956 -1.5416747 0.77629215 1.3406178 -0.9170972 -2.195221 -2.975265 -1.7113199 2.5305202 -2.3443472 2.4642115 1.2183102 0.94121796 2.3698564 1.3366561 -0.38716233 -3.7061064 0.27372843 2.9557383 -3.0281043 3.0502896 2.0142574 1.392697 0.83666813 3.6221213 0.0044902638 -2.2177875 1.8470701 3.373717 0.9505772 -1.2360463 -1.8750293 2.382979 2.455612 -0.79166853 0.5924358 0.5417815 2.1343405 3.6911254 -3.8774552 -1.5720823 2.234289 -5.1003757 1.5208011 4.6715727 -1.5040479 -4.262651 0.70509034 -1.5476499 -0.019303769 2.620577 0.9438851 2.2111106 -3.393066 -0.70034695 -0.36155996 -3.0496087 -1.6540883 2.0015016 -1.6200528 4.7030888 1.2198046 -0.080105 -0.38111246 -0.0014969371 -1.4247928 2.8715713 -0.8075163 1.4616245 -2.6292086 2.3081234 -0.38843152 -3.496036 -2.0939124 3.6485593 -0.35744587 -1.2527591 -1.6577468 3.837236 0.9920469 -1.7300395 0.8864274 -0.8609021 -0.045194842 5.2688885 0.22242083 -1.3379338 -1.842857 -2.4612694 -0.49002105 -0.70146906 0.7980615 0.60476923 -0.81474143 0.20513494 -4.1406684 1.1700026 1.7372724 -0.018652275 0.9035 0.15471715 -0.54974306 2.654936 1.4214383 -0.22402199 3.299871 1.8796443 1.2968122 1.371345 1.4480361 -1.6621644 0.70303965 -0.6123512 -1.3430814 0.9196129 -4.5280676 -2.2091396 -0.21561052 -4.1674933 -0.084326014 1.511043 -1.4738058 0.44917125 -1.7608788 -0.79063785 3.2338893 0.14047322 -1.1452818 -0.31190214 1.4305089 0.6568981 0.12700886 1.4793537 0.4692204 -0.1372098 -2.0002038 -1.5010679 0.8278334 1.1937948 -1.4949026 1.9625082 -0.27180475 -1.4907111 0.63394535 1.8752874 1.8001155 1.6091379 -0.69596565 -1.3213676 -0.1322497 1.8382341 -4.015749 -0.4820071 -2.3920157 -0.4206169 -1.1796973 -2.3139043 1.6631207 -0.695998 -0.803573 -0.40611565 0.5141946 0.8995478 2.0545344 -0.6312925 0.7136563 2.0908573 1.9736956 4.856616 -1.468027 1.2014322 0.539087 -1.1287112 -0.106183656 -1.2899016 -3.8620005 -1.5558323 1.3763533 2.580016 -1.824428 2.342363 -0.61599004 0.989754 -1.6000144 2.0366633 0.93920904 1.9554951 -1.2663699 1.0443617 -2.2122874 0.3948695 0.9574432 -0.33995014 2.0576203	2-pyridylethylamine is an aminoalkylpyridine that is pyridine substituted by a ethanamino group at position 2. It has a role as a metabolite and a histamine agonist. It is a primary amine and an aminoalkylpyridine. It derives from a pyridine.
60838	8.348671 13.087327 -4.658952 -7.8409357 -6.1242166 -4.829441 -14.726551 5.425696 -3.3609138 4.135716 11.799258 -13.56898 -1.8675048 20.625082 0.30615664 -1.0321708 14.83545 4.516294 -11.094268 8.084385 -7.2001424 -0.8829801 -11.297865 -9.519631 -4.8711996 -2.9903908 -0.607175 18.459429 -5.5692606 -4.3307505 2.9848661 -1.2050341 1.9955224 10.174187 6.7772484 1.7030965 2.7760375 5.4883866 -2.1416502 -4.5670094 -6.5205564 2.6328175 7.757889 -5.3640814 -0.12212987 -1.0790173 10.202351 -8.530693 0.009396091 1.4376184 10.440036 -3.638015 2.584523 4.9559393 -5.4169593 3.2846267 -5.520117 -3.1465216 -8.901861 -2.3859484 4.669761 -5.559377 -6.932368 12.853519 -1.3909435 -0.23712364 -0.026149094 3.3063369 0.1679123 4.886147 -1.9342014 -2.2205992 -2.1956654 -3.0074606 1.1957086 -3.7694147 -2.7860246 20.160099 14.7724905 11.532031 -3.273144 -9.243656 1.7863638 10.538313 2.642276 -8.858525 4.236263 -3.4891894 22.462032 -12.302571 -1.7471774 -6.542082 -4.696314 -0.8673882 -6.5921936 12.3073 -3.938717 -0.41734648 -6.9608135 3.3382764 -1.0306568 -15.068858 -15.619181 -2.149387 6.1082964 4.469136 -1.2112254 -7.593241 -5.8724546 9.257099 -4.657118 -1.8176807 -0.2189697 -1.409089 18.358738 -9.017355 -1.1483209 1.4708723 10.623079 11.832901 2.9320889 -1.2574108 -10.692842 0.85286427 13.665296 -14.107741 15.555508 11.005962 1.3937484 9.503521 8.295102 1.3830566 -22.226238 7.7219076 21.065199 6.89493 6.174655 0.92598766 7.3377366 12.117509 -4.29329 -2.3253875 -0.5179249 7.372335 7.6852303 -6.0946355 -8.802765 10.492354 -7.220362 2.763882 4.662409 -1.0170097 -17.02782 0.21273977 -3.0786238 -2.1725163 7.1081157 4.4777956 4.7745395 -8.670399 -7.601145 -1.2664104 -15.460937 -7.949759 -1.5053343 -12.779287 19.39054 7.033375 -6.116645 -5.511501 -4.8386006 -0.24884164 11.528584 -3.652775 -0.73041975 -0.48776287 0.73046255 6.83179 -6.380026 6.5763865 6.3692694 1.6931176 -10.074424 -0.529733 8.213326 -4.535162 -3.8904684 7.6362443 -1.8376088 5.294789 13.917686 1.9854033 4.1473765 -3.6982942 -6.581733 -0.14140749 3.9434936 -4.700743 -0.9360772 3.250771 10.432499 -7.7082663 1.7502334 5.4405575 4.5746894 9.644397 5.3583617 -3.7060082 6.466523 11.278289 1.8625274 4.8093557 2.7550943 3.075163 10.624452 2.4827409 2.0258293 -3.8149514 -7.024218 2.6627266 9.306694 -15.849228 -8.774635 -9.124323 -8.921542 -5.866593 5.517839 -9.947333 1.2478637 -3.556769 -0.14241107 3.300777 7.489672 -4.0759478 1.8731208 5.58116 -1.1492457 2.560316 3.2566392 -4.0443645 -0.95179856 -15.014327 -12.540594 1.4448737 -6.7745795 -4.835879 7.457048 7.4093995 -7.9603696 -0.43764716 11.75385 7.437304 11.553106 0.08687742 -8.060335 3.4790852 7.506195 -8.410736 2.0086787 -13.340758 -4.0681877 -3.6437287 -11.373244 7.141523 -12.97729 -1.0862093 -5.1685038 -1.9496095 6.617937 7.639264 4.535321 -4.1041594 -0.6962726 15.190962 18.326777 -9.872431 -1.3205682 1.2686181 -7.9804673 -9.0424 -18.161697 -9.259629 -11.274149 8.149021 4.26612 -8.153441 -0.52172226 -3.498569 7.021594 -0.63752717 2.867704 -0.2990101 17.741674 -4.8579464 2.5519571 -12.617757 2.6750112 -2.5883937 -0.6391448 9.088168	Irinotecan is a member of the class of pyranoindolizinoquinolines that is the carbamate ester obtained by formal condensation of the carboxy group of [1,4'-bipiperidine]-1'-carboxylic acid with the phenolic hydroxy group of (4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2- hydrochloride]quinoline-3,14-dione. Used (in the form of its hydrochloride salt trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent and a prodrug. It is a pyranoindolizinoquinoline, a N-acylpiperidine, a carbamate ester, a tertiary alcohol, a tertiary amino compound, a delta-lactone and a ring assembly. It derives from a SN-38. It is a conjugate base of an irinotecan(1+).
57401109	-3.2460046 7.5029945 0.040711865 -3.133676 0.23916495 -21.145653 -4.888635 2.3070562 8.908591 3.063405 6.138113 -11.329438 -8.379147 18.536236 10.22152 0.5247303 10.042746 -6.2494016 -28.539047 12.564184 -8.574136 -16.781982 -7.5093174 -9.026562 -5.1004176 0.9016744 -1.0899899 11.81373 -0.4077465 -5.2265396 2.403589 -0.5391174 7.2304335 8.7514925 13.829736 3.1902912 -2.5253654 8.11044 1.297708 -2.6996055 -9.9046 4.2588124 -1.9272664 -6.0773797 1.849581 -2.7686925 8.119779 -0.55236626 1.2498022 20.866375 10.572985 -2.5177114 8.528504 3.422771 8.228893 3.3742836 -8.318139 2.513904 -5.384422 -0.9727062 -0.30775726 -7.097324 -2.4963422 4.7304034 -4.4122233 -1.1166832 3.1014187 5.125045 -2.4670224 -2.180313 2.7623162 1.3319111 -7.148558 4.8612103 -1.150052 -9.160739 -17.872332 19.229393 8.194342 8.63679 -5.5127892 -10.089667 -2.0386925 1.5009099 3.6975327 -2.8728642 4.954555 -2.0340588 14.380433 -7.9587 -2.4194374 -9.095523 -1.6941495 0.76816756 0.20053428 -2.4286366 6.651911 1.6543342 -4.237038 -2.4420319 5.2563796 -8.978364 -15.299078 -2.348889 14.573181 5.6904445 -1.2037154 -4.1726503 3.100867 1.8093551 -9.9297 2.3124118 0.7505976 -1.6503904 18.942945 -11.780042 -1.7143126 2.3275256 11.186016 11.551155 10.256581 2.5015678 -12.566947 -6.5748935 11.961393 -20.043623 14.606841 10.973303 -15.484248 6.247823 1.1586537 4.113101 -15.92352 9.880509 24.75665 9.423826 2.4782922 -7.6644726 11.543715 17.281864 -7.508493 -2.1420894 0.26275834 7.796361 23.578 -9.265496 -6.2676945 10.699423 -13.849083 1.2945759 15.092467 -1.28504 -19.03156 4.494628 -5.396955 6.2630215 17.794985 6.0712214 12.134971 -12.709994 -13.837113 1.3706754 -6.759496 -4.2218747 12.61907 -3.7430413 29.07361 9.798755 -8.203649 -5.271919 6.398135 10.021634 11.263994 -4.3135343 -0.11842458 -0.23534328 10.906113 6.8674393 -6.633439 3.5849988 -3.854634 -0.8883698 -16.694849 -3.274475 4.1863093 -4.526576 -2.6929169 -2.503698 0.23840325 -0.5409533 10.8425865 1.7131294 2.8121195 5.1346035 -6.328421 3.112645 4.7902064 -0.3901869 -1.0106668 -1.7169442 2.3218238 -8.802754 5.9679465 11.631451 2.9659793 -0.19258183 -4.0527625 -1.6277914 4.167466 6.6359487 -0.9887754 3.6858618 -5.5317583 -1.7209387 0.895169 7.896848 -0.7634457 4.470176 -0.1411606 -9.025843 0.82419336 -11.096071 -6.520725 2.7591596 -7.428941 -8.248854 2.634401 -1.2685337 6.273436 -4.3528705 4.428854 10.191442 5.3890457 -0.29338688 -7.2757106 -1.1937356 4.8510327 1.3340929 -8.816023 -6.4036064 -2.4308717 -8.643603 -6.930898 0.2181607 8.353584 -0.1883871 5.4976287 -4.4218926 -4.794239 -1.2317741 3.0505931 8.218066 -0.9908513 4.968181 0.19150953 5.9453745 4.2153134 -16.002558 -2.1018174 -3.4585989 -7.4145985 -7.1318808 -3.7777326 5.133859 -7.579985 -2.877733 3.1116052 2.114683 6.512117 5.5255227 5.5779443 -3.3194973 -0.806452 11.560223 20.557722 7.7436676 4.294492 0.14122808 5.342537 2.6682346 -8.29796 -11.047502 -3.8397734 7.739851 10.024433 -11.281742 -1.6897063 -4.498662 15.666947 4.8702393 1.5738025 -3.6985316 20.329565 -3.560037 4.53158 -14.637172 1.4133928 -5.8085093 6.3017163 6.2764726	Kaempferol 3-O-alpha-L-arabinopyranosyl-7-O-alpha-L-rhamnopyranoside is a glycosyloxyflavone that is kaempferol attached to a alpha-L-arabinopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I and II. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and a plant metabolite. It is a glycosyloxyflavone, an alpha-L-rhamnoside, an alpha-L-arabinopyranoside and a dihydroxyflavone. It derives from a kaempferol.
90659807	3.3611917 9.974861 5.8758454 -13.549026 5.2675085 -16.575768 -4.1805625 9.943658 -5.1111 6.578678 8.959616 -17.440184 -2.5514998 -3.5675411 -1.6958106 -8.091598 -2.2888114 5.6297383 -25.107565 2.777071 -13.2151575 -13.375923 -4.0295315 -25.495674 -7.7948294 15.742157 2.3076327 14.470148 -9.507591 -12.183644 3.3706656 -9.425198 -0.25216407 14.128761 17.927408 10.695655 -11.876018 28.568722 -3.8168135 13.413404 -9.625666 -16.160683 -1.7514589 -2.7236662 -18.346926 -0.5504079 -5.4792643 9.288807 -1.3546373 21.240864 14.808756 6.0072412 13.957109 9.489744 15.093278 -12.202751 3.0529647 1.9495754 0.19680792 -6.054361 -2.349821 -22.619959 4.432989 23.864876 9.022389 0.63298345 -0.025809392 -1.2352715 3.503641 -6.2323117 -1.0801262 -1.6956207 -11.04703 12.612301 -4.0017543 -1.6818876 -7.327555 14.14939 0.4891721 3.2092326 -16.236877 -6.9493747 -0.69857895 13.664483 6.442065 -2.085075 11.306539 7.0802183 24.42736 -11.387734 4.6475472 10.925215 9.004441 -1.3610858 2.4098887 -2.946325 5.420493 1.7514838 8.9276085 13.358916 13.14048 9.318832 -13.936682 -1.4124913 -10.481693 10.27584 2.4349735 5.618922 6.544579 17.677128 -11.520665 12.082265 -11.494995 -4.1172347 9.33387 -6.815283 -4.9567676 9.187197 15.084139 19.907547 23.95792 9.091216 -19.012379 -2.5487075 8.66032 -32.107944 17.98406 22.150406 -2.5481486 13.613708 19.968386 -9.773925 -10.941407 14.040619 20.439535 -3.3253348 9.96661 3.6398466 29.612507 2.3944426 -15.617403 2.1072297 3.6463459 10.531384 28.805943 -28.755714 -12.405814 25.323135 -19.527744 3.826984 10.468166 1.3278725 -14.65706 7.481141 -10.437566 9.031786 17.895102 22.098335 33.33361 -2.8937871 -24.1399 3.757967 -13.919394 -14.244433 16.291843 1.9880463 22.567469 18.195091 -11.284632 13.456388 10.182037 20.601746 0.30502734 -0.8856919 -6.076681 -1.0269307 29.742386 15.142498 -24.850266 -25.867292 -2.1992917 3.3668272 -12.45335 4.07532 14.126923 6.914152 -0.87659967 -2.6636944 11.161824 16.315557 7.280381 24.156252 -5.759424 1.0168855 -0.8957331 5.628968 0.8938321 13.634062 10.309749 2.869459 -11.460319 -2.2537916 8.601984 11.647112 5.06511 -15.289555 -0.46906728 1.5915321 -0.5528655 4.3864226 -5.779669 -3.3167005 6.116572 -17.53235 -2.4210525 3.3421545 -14.791741 -2.2784564 17.152802 -9.998939 -6.9744153 9.336172 -8.5850525 11.813527 -33.084972 -0.3643185 -13.04405 1.2810534 -10.639697 15.768036 -0.7726299 3.4489088 -9.875189 -6.939405 0.6711087 0.5987015 24.284075 2.0553198 -13.077091 0.7053902 -2.7101464 -7.6942525 5.9017463 -5.44725 11.427206 7.775504 4.9745383 -8.655625 -7.8997726 12.8525505 11.792539 -0.23573555 -4.2817965 7.0364313 5.487891 -2.3783567 10.633624 -19.458853 -15.395669 -6.0319204 0.23143917 -12.570769 0.12568545 -7.725788 11.140093 -2.6691828 4.2787848 -10.036924 18.130913 -6.8731217 -9.161365 -6.646821 1.6392463 4.104928 8.491087 25.609869 -8.381467 -10.480534 16.000345 -4.4604683 -8.291648 -3.6425679 -4.041205 -4.237612 20.990543 3.9150116 -0.15177657 -2.0773406 16.787975 11.473644 17.056643 2.2273967 18.939337 -1.3664017 7.983303 -19.546503 8.986941 -2.218358 11.503092 11.168732	Beta-D-galactosyl-(1<->1')-N-eicosanoylsphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is eicosanoyl. It has a role as a mouse metabolite. It derives from an icosanoic acid.
135398655	0.78998715 15.627518 0.9544719 0.8980303 3.8666687 -23.350386 -0.31123918 7.2840695 14.563843 4.867656 4.3174872 -11.580586 -8.312515 16.752403 5.1348815 -2.36503 6.561839 -4.393299 -30.745108 13.190465 -11.228259 -15.534123 -15.818615 -5.297077 -13.052459 1.8290166 -2.1556692 9.391738 0.7898246 -9.092504 2.1026013 1.7093531 4.833869 9.986618 20.86053 1.2875028 -0.12578043 10.13526 1.9427093 -5.361086 -9.87305 4.884705 -4.8058705 -4.6937604 -9.357038 0.31784242 3.024551 3.568427 1.8201103 12.702202 12.825035 -4.82652 8.539969 5.0365696 14.860649 -3.3422441 -3.2590191 1.1602756 -8.705144 -5.6762013 2.648117 -5.8029003 5.7007995 8.225535 -7.6385546 0.29885828 2.8155236 5.970672 1.8165282 -3.1869876 1.9872338 4.5065103 -15.884548 4.5951214 0.04342027 -1.5608977 -16.97076 13.911265 3.011385 5.4315906 -7.0574307 -9.553548 -0.844776 5.377338 -0.3726698 -0.9084756 12.796729 3.6838248 8.723431 -8.971205 -3.855811 -3.2162461 3.1365404 0.35535827 -5.3193874 -1.3195477 10.649849 -0.176491 3.5347714 -2.5976963 7.816864 1.4866614 -15.33375 -0.19029528 9.110546 0.4118891 4.4448957 0.7174475 2.9774544 10.4083395 -11.48652 0.6519507 -0.66610795 -3.268321 18.140898 -6.8937364 -1.5446495 1.8930196 14.165391 8.877719 13.199807 0.50973713 -22.251057 -2.3322263 8.950682 -17.657785 23.383188 9.025298 -8.706304 13.642017 3.7648091 4.0441732 -16.504839 15.956452 28.038887 3.3168826 10.418865 -1.4482192 17.929317 17.859663 -1.8807073 -3.9160347 3.273556 8.643231 23.149715 -6.4667854 -7.2700086 21.642826 -18.234495 2.2415206 14.322927 3.5103788 -22.145536 1.4296643 -3.5986006 5.6645417 20.95962 12.524348 16.778812 -9.795004 -11.546531 0.9901819 -18.238516 -3.0874453 5.6179037 -9.52714 31.399382 8.42592 -9.379385 -3.2375383 7.8927064 7.588396 11.873959 -6.557786 0.027626358 -1.9643046 13.636397 6.350182 4.789033 4.422888 -8.391813 -0.10537482 -6.0246215 -3.73238 8.547402 -5.6995716 2.1748095 -6.231353 1.79628 -6.514079 12.88117 5.8436217 2.7547388 0.7689131 -3.6716769 7.4209146 0.67579496 -4.7791905 -3.2669778 -0.7099805 -0.9628962 -6.278766 9.221111 14.207837 7.1842365 4.6686325 -0.65792453 -4.518433 6.7379007 10.390141 4.9358935 2.991237 -5.0316734 5.4345555 -2.569383 10.163382 1.841161 6.9158006 4.778671 -5.3926444 -4.3526974 -14.995198 -3.5354035 5.827618 -7.240114 -12.748868 -7.277154 -4.167081 6.3723583 -3.3065472 -0.8769795 6.867111 0.74577117 1.6223816 -4.645785 -0.064554356 13.78028 -1.7586038 -6.6176023 -5.9051337 -0.15427035 -6.834307 -5.6144705 -2.15008 9.621047 -0.38916358 1.9379771 -7.1433444 -0.2375603 -3.9026902 7.5409703 5.295929 0.4573683 5.3087635 4.3308563 11.786875 -1.4529511 -18.603853 -6.103915 1.2317208 -7.69535 -4.389913 -1.9251618 2.3847237 1.6499639 -3.4629943 6.134544 2.700456 4.856879 -0.5070197 1.541652 4.807972 4.887365 -4.7837243 17.88874 10.001692 1.7563456 -10.322695 2.5757277 4.528145 3.584008 -8.243532 -2.4822454 0.39739323 7.41744 -11.94056 -3.9282553 -7.634977 8.526285 -2.4759765 2.4706926 -6.8159156 15.905169 -5.6983323 2.2221854 -11.8178215 -4.8030353 -0.007570334 3.3925905 4.9274807	GDP-beta-L-fucose is a GDP-L-fucose in which the anomeric oxygen is on the same side of the fucose ring as the methyl substituent. It has a role as a plant metabolite and a mouse metabolite. It is a conjugate acid of a GDP-beta-L-fucose(2-).
44237396	0.1892713 3.855678 -2.1001403 -0.9071182 0.47493166 -2.2083802 -4.4822135 1.9612925 -0.82180345 1.9516815 2.9572682 -4.8495207 -0.22100604 4.473235 0.23490818 -1.296424 1.7600962 0.8572122 -5.4262323 1.7848784 -2.1170022 -0.55136716 -1.8648671 -1.7632556 -1.2496451 -0.32825205 -1.5215214 2.8503094 -1.1160566 -3.5953488 0.53031266 -0.14413825 0.721786 2.7333233 2.05349 1.5002322 0.5814942 0.78736097 0.32036626 -0.6906954 -0.6252088 0.84654033 0.61415875 -1.0179921 -2.6273634 -0.12042591 2.2495275 -1.0041019 0.4126071 0.07351098 3.1449523 -0.076121494 1.2272552 2.1211848 -1.7088021 -1.0283762 0.052539803 -3.2609327 -2.2772803 -2.0539396 0.3314191 -1.5564871 0.61301076 1.8655843 -1.3605764 0.06185053 -0.015267352 0.8499602 -1.0945549 2.2264488 0.25562763 -0.6747092 -1.8989686 -0.6850889 -0.8963586 0.053180307 -1.1438943 3.1792 2.9596202 2.8665144 0.31352562 -2.0046918 1.0764793 2.5361412 -1.5183927 0.048686504 1.6164011 -0.13134156 4.0244336 -3.089777 -1.3705002 -1.8782116 0.47075242 -0.26948422 -1.0116012 1.771695 0.40821618 -0.25609446 -0.9688499 0.35497707 -1.2941294 -1.0001962 -2.661325 0.014309168 0.8667864 0.1669242 2.2568853 -0.41120708 -0.5829002 2.2968507 -1.6753213 -1.3648267 -2.336372 -1.9408288 4.2704096 -0.977859 1.0258579 1.6560166 2.8965907 2.5081716 1.7685192 -1.7318764 -4.191858 0.5361385 2.601221 -1.4404281 4.6770883 2.7112079 0.88659734 2.260769 2.8269732 0.61514205 -3.6754224 1.9613084 4.9068284 0.8245025 1.1809694 -0.00078597665 2.5002697 3.3897104 0.7423521 -0.16887587 -0.05594875 1.5003194 4.185211 -1.9975529 -1.9635905 3.6644337 -2.961034 0.26662272 3.5352926 -0.891399 -5.2972126 0.12970303 -0.8899617 -0.50393593 2.3337052 1.718481 2.2382398 -3.0291295 -0.65838003 -0.9608848 -4.51802 -1.5255401 1.9644569 -3.242708 5.9027257 1.830294 -0.87895787 -0.58494073 0.7142333 -1.0478235 3.6191604 -0.87735814 1.2725446 -0.99414593 1.5209754 -0.12118243 -0.2082868 0.5750616 1.1416628 -0.50322014 -0.6548035 -1.455135 2.932312 -0.3250683 -0.9582243 1.5027698 0.07221368 -0.6064253 4.4542456 -0.3254891 -0.31741297 -0.7862066 -1.7375774 0.14617217 -0.7704036 -1.4167098 -0.042645585 -0.63658184 1.2324077 -3.0746968 0.09110372 1.2316773 0.41126192 2.0829167 1.1182065 -2.3432791 3.5364845 1.1423407 0.08273634 3.2475364 2.4982736 3.7665303 1.5608872 1.6268092 0.21533233 2.1227624 -1.3124938 -1.3766073 0.72963774 -6.351542 -3.052154 -0.5217551 -3.4966228 0.05090648 1.3756855 -3.2431667 0.5216671 -2.376956 0.05360663 2.9789546 0.45512637 -0.5170585 -0.3712695 1.0020859 1.077827 0.08284043 1.5078472 -0.70612645 0.35897082 -3.7797914 -2.218532 0.52443606 0.33448905 -1.0868676 2.852856 0.02150087 -1.1589804 0.39038175 2.80726 1.1264051 2.5621996 -0.19746998 -0.9477877 0.9076536 0.9487176 -2.7647753 -1.0016724 -3.02816 0.058045328 -0.8197876 -2.9476633 2.2431448 -0.5770866 -0.21928787 -0.37692288 0.6056662 0.45971036 1.7312686 0.82419354 -0.005288534 1.1018808 1.6969215 4.5480437 -0.53026736 1.8580139 -0.25931358 -0.23334509 -0.41538075 -1.0332129 -1.9764444 -0.8112518 1.5216017 1.5304862 -1.1106321 0.96670824 -1.0404946 -0.3332342 -0.8577277 1.5012449 0.54297614 3.4571862 -2.4163156 1.3355609 -2.7569556 0.2220615 1.0816466 -0.43142527 0.8466992	3-ethylcytosine is a pyrimidone that is cytosine substituted by an ethyl group at position 3. It has a role as a metabolite. It is an aminopyrimidine and a pyrimidone. It derives from a cytosine.
9798666	1.9232002 5.9735084 0.31963748 -4.5291533 -3.2834074 -11.480492 -2.0128787 1.0050141 1.904542 4.414655 8.162243 -5.5852447 0.3414357 6.1473193 4.985594 1.9736433 7.7132435 -1.4569583 -13.486652 7.899248 -3.132108 -10.869713 -3.1836672 -5.493912 -2.930202 -0.291498 4.353781 9.762343 -1.7224562 -3.7079408 0.25610173 -3.1965723 1.7179588 5.8509407 7.7055235 2.5866098 0.3359437 5.836035 0.21568958 0.78212965 -6.1393323 4.8293967 3.6136706 -3.5779538 0.17024432 0.65406454 3.2752013 -0.21026051 -2.5872192 7.477743 7.398806 -1.3061278 1.7375643 2.066944 1.9814568 3.599367 -5.422092 5.4303274 -1.1822342 -0.9976796 1.9621285 -2.710463 -1.5130849 7.3506308 -4.569122 -0.92958164 2.7732992 1.8489329 0.44107264 -2.3719091 2.782833 0.93870157 -6.4127 1.4403756 -0.617852 -4.422296 -9.148713 9.83066 6.1172976 7.5225177 -3.0194027 -5.734853 -1.6397945 2.9633083 2.6035852 -4.501962 -1.7286018 -1.8956709 7.864772 -2.611123 0.8899999 -3.6286151 -0.33745787 2.906754 -0.81016093 1.1653721 4.1570096 -1.339845 -7.2709904 -2.5158014 4.624626 -4.896849 -8.695951 -2.2980251 5.14992 2.8545182 -3.722151 -4.507583 0.6881679 2.1788375 -4.372016 -0.18056935 -0.134427 -1.3526202 10.059291 -5.083523 -0.38028198 3.7844641 4.203858 6.1769667 3.2085416 0.06626497 -5.070117 -3.6513832 7.0255327 -9.096629 5.667442 7.064888 -6.6005607 4.081039 0.06040381 1.7054596 -12.639872 3.0917401 12.273571 4.658542 0.7364427 -4.365756 9.579721 8.84176 -2.401095 0.49039653 -0.8273434 2.9823976 10.520867 -10.210343 -6.123325 5.782349 -4.2076797 1.3860142 3.9228134 0.9800523 -10.523929 2.3567076 0.60857296 4.04347 8.418524 4.349075 5.8124895 -6.15378 -8.462798 0.1643591 -2.0525715 -0.8394254 2.6660736 -2.9254928 15.112211 6.7022324 -7.956711 -4.1489024 1.5349915 6.66022 6.2559495 -0.2686839 -0.5466255 0.73501766 7.980745 5.1429715 -4.079168 2.4157846 0.5083904 -3.0299923 -11.914288 -0.24027735 2.6560423 -1.595738 -4.944227 -1.0085922 -0.7334665 0.011743337 7.336966 3.931805 4.2154837 -0.90806216 -1.0878454 4.367428 8.863393 -0.64462996 1.54861 0.9687934 0.71936846 -2.5693026 3.9019954 5.8737755 1.6061614 -0.9080458 2.367751 -2.1124213 5.8640747 4.63668 1.4786539 2.6191905 -1.667625 -3.057908 4.064495 1.4442765 -1.7715755 -1.9084017 1.9335519 -1.761648 1.3388919 -1.0785843 -6.2530646 3.537146 -6.190804 -2.1452036 -1.0405662 3.7330093 1.7074491 0.26916862 5.1369796 6.7135763 1.2069768 -1.2104946 -3.488224 0.18860129 0.64181125 -0.45177588 -5.9280624 -7.004817 -1.0144628 -1.5723858 -2.8094356 1.2475781 2.4476674 -1.6200384 -2.3006165 0.17828077 -3.235126 0.003723681 4.0218344 4.1220503 -2.322952 3.0539749 -0.5298104 1.4989357 2.3768053 -6.1991982 0.14429814 -1.2159404 -3.6305318 -6.128064 -3.932984 -0.22960186 -4.317459 -0.3426165 4.860344 1.1361895 4.3726115 -0.35383013 2.1787062 -0.7164117 -0.89676833 7.3807573 5.88523 1.8900944 0.446644 1.6417339 1.6119008 0.03307433 -6.968242 -2.7395685 -2.0082219 3.3791857 3.5088267 -6.159897 0.64969563 -2.0752606 5.9646325 2.6903908 2.9568667 -4.9353285 9.810636 0.058736034 -0.49930912 -9.404938 2.1746802 -3.8615582 5.787343 4.900312	4-O-trans-caffeoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 4-hydroxy group of (+)-quinic acid. It has a role as a metabolite and a hepatoprotective agent. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (+)-quinic acid and a trans-caffeic acid.
126456482	5.534633 4.8767257 -2.8599248 -4.6626134 -5.4564543 -13.4756975 -7.9874873 0.25325114 1.9499902 10.65322 11.304659 -11.402065 -3.206005 14.204544 5.4158936 -2.7953606 5.0535808 -4.8907146 -14.289255 10.634126 -15.992856 -10.648857 -10.685061 -4.957156 -12.076299 1.3480182 1.0414625 20.3578 -6.5242176 -6.277789 -0.658463 0.21149363 -4.7981815 10.423231 13.574252 2.5440192 -5.359509 6.6593347 -9.9365 -0.75362647 -4.7203627 1.3744733 12.870328 2.5231621 -4.4665484 -4.7858496 8.558109 -4.3555346 -5.1389756 10.636537 8.874199 -2.9553769 9.99615 1.5965008 1.8059361 8.307273 -0.005106285 7.645448 -4.1667943 -2.4079156 7.343941 -10.1482 -3.4942918 11.830845 -7.9022007 -1.0436544 5.285558 5.302362 4.704104 -4.499015 -4.258466 2.9507704 -5.9012785 -2.429967 1.3438771 -8.751299 -8.045953 14.576325 7.8004794 10.71531 -2.9424958 -2.6410131 -2.2319973 9.646257 3.3308547 -10.021773 2.1075833 -1.0405879 18.696144 -4.4771605 3.4978986 -2.9969923 -6.738711 3.947233 -3.4727054 8.775513 3.6335034 -0.19416104 -6.1420665 1.8849449 -3.3036377 -7.429709 -11.8150835 1.8286781 4.432437 3.5971828 -11.724045 -11.608408 -5.2703123 9.16137 -17.695326 0.24641287 3.6692939 -0.8097989 7.6471744 -3.7264202 -0.06627336 1.4525137 5.359115 13.899688 9.321006 3.6366856 -7.1440105 -6.924145 10.371946 -14.7296505 15.437181 5.955713 -5.0886583 8.723645 8.723571 -1.6197052 -9.53828 3.8671772 6.7659197 1.6593413 10.059927 2.5310059 10.7839365 7.04292 -11.595861 1.3102751 -0.20672473 4.3643913 7.1870522 -7.560754 -7.070307 7.7843685 -3.9166431 -0.48872834 -2.1383355 -6.986319 -4.523984 -0.40633246 7.266504 -1.6412741 5.662071 4.3345423 7.5052757 -1.580115 -8.158036 2.5321887 -9.89037 -2.926551 -11.417653 -4.650225 9.87067 1.2028801 -7.971435 -2.3168223 3.046998 7.9927807 2.2637763 2.2311385 -3.9125845 -3.517075 5.60657 15.502508 -4.9369326 -3.4128876 -1.7878599 14.389139 -8.09691 0.58238655 7.4710917 3.8325016 -0.70416325 2.524317 6.0804563 7.2538304 9.675055 12.9621105 7.7473516 -5.315277 1.2861443 -2.4229338 9.927794 2.303586 1.7101151 2.8074548 1.1443368 -4.9651666 13.026916 12.621171 7.421336 8.274712 2.490024 0.50092083 3.7715762 9.919617 -3.2168136 -4.7876086 -10.126609 -5.0086255 0.93743634 3.9259534 1.3648865 -5.948196 -3.0340605 -0.43257278 2.3622053 -7.158994 -7.703738 1.5992402 -0.98001623 -10.56497 -3.6754787 4.705713 -0.025917172 9.980503 0.38598722 4.895203 5.3365993 -1.0464671 5.840352 2.064295 7.521621 1.0110677 -3.3100038 -9.650912 -5.611494 -2.7515028 -1.9173826 1.0056671 -5.10561 2.538553 2.8758326 2.2986162 -4.579317 -6.4790297 2.0401516 4.094763 0.4910869 3.0436175 -3.9927278 7.0076394 6.476063 -6.2848926 2.2257476 3.8542504 -4.724838 1.4476769 -2.7897274 2.1433003 -4.5523696 -5.771093 1.0601188 0.29999566 5.8499217 1.1786864 -0.7960867 -5.5407047 -5.5092783 12.842931 15.469828 -2.9621944 2.0151038 -3.5349233 2.6214192 -9.93372 -13.866419 -4.627014 -3.5988815 6.2942424 10.042058 -11.541916 -8.811004 -2.7583597 14.803247 5.578745 10.061159 -1.9885106 17.679419 -5.2202654 -4.863294 -14.89181 -2.507172 -3.214609 5.2875705 6.072761	(24S)-hydroxycholesterol 3,24-disulfate(2-) is a steroid sulfate oxoanion obtained by deprotonation of the sulfo groups of (24S)-hydroxycholesterol 3,24-disulfate. It is a conjugate base of a (24S)-hydroxycholesterol 3,24-disulfate.
71627229	10.154757 29.017174 6.271283 -13.200825 5.4482403 -30.673111 -9.839845 16.45726 -7.57523 22.203037 31.180195 -21.777998 4.9810452 9.48414 8.055031 -11.782612 13.53117 8.429176 -46.521515 16.7665 -19.386812 -19.068645 -17.261223 -28.262833 -22.188255 15.248529 6.6299148 31.890842 -13.055605 -20.519096 0.24272072 -7.803263 -1.3139287 20.05337 35.547363 17.498356 2.826154 32.351044 -0.08488262 11.212204 -9.60443 -12.626218 -7.948652 -9.390599 -30.006618 3.3963163 6.4405212 2.5722413 -6.5077972 16.019083 31.241766 7.67042 21.666561 18.866024 21.955679 -13.313519 0.016428232 0.47386903 -6.728343 -18.120878 4.342936 -24.894608 9.307254 32.340168 -0.22054374 0.2246466 7.4570446 2.0599437 11.654287 -9.363341 6.201163 3.8447385 -24.981829 12.355475 -1.371336 7.596927 -21.564491 20.267155 11.288786 9.461017 -13.623893 -8.403967 2.948727 23.715761 5.6230874 -3.2516463 10.084087 5.5806065 29.942293 -22.343952 -1.0804682 3.393076 19.437637 -0.0069548273 -9.2623625 -2.8152 13.374705 -1.8841305 8.54796 9.875202 16.06414 10.993273 -18.933569 -3.007354 -12.571567 5.516745 1.1648885 1.296961 14.529332 32.228954 -23.512217 -0.97127193 -26.974913 -8.910249 12.562704 0.3988409 -13.068063 12.543845 21.401741 25.813272 36.096527 -0.42711517 -21.046185 0.32448027 24.048363 -46.746475 40.550564 32.579464 -10.298462 34.903004 26.412579 -10.895329 -23.248522 23.150324 37.661713 -5.6707745 13.600251 0.5403753 41.584946 21.698444 -5.5431747 -5.0374303 8.946139 22.51676 38.54007 -42.552677 -12.490285 39.65354 -34.031418 2.3804932 15.83522 -2.3200293 -35.484936 6.8847814 -12.594615 9.172331 19.668646 31.957567 42.986958 -16.349707 -27.682476 8.869913 -24.324593 -16.419615 21.810946 -8.293119 31.921143 26.214554 -19.66684 5.7234507 6.800635 20.728138 11.874388 -1.5802073 1.5608613 -2.998654 40.30906 12.501641 -12.83193 -11.255474 2.3129957 1.3274266 -12.450776 -2.3956606 25.961027 5.187891 -7.5286584 -6.8013573 8.709041 8.232691 17.933983 25.342602 4.498328 -7.1222143 -1.6980486 15.329288 10.584868 3.0315013 5.897486 1.72646 -9.717309 -8.233694 15.581183 14.670575 8.3793 -5.5556855 3.4273818 -10.218857 14.709636 9.01899 -1.274935 7.8225436 11.726745 -10.176322 6.3068104 7.305241 -4.841046 -1.6362069 20.624067 -7.747691 -9.203315 5.843276 -16.759222 12.744183 -38.812073 -2.1691678 -17.250298 -1.0349112 -5.754862 6.0419426 6.677929 14.422992 -9.510524 -12.891277 2.479853 2.6999798 31.804695 -7.2963104 -14.985476 -12.337528 2.603721 -2.359381 0.88004994 -8.159884 11.024026 4.758264 -1.1766984 -8.765848 -9.350058 16.217178 26.263435 10.233557 3.0200036 2.9854796 3.182813 0.514089 17.168875 -24.36652 -18.306915 -11.384125 2.672815 -16.567917 -9.508303 -8.491339 9.944236 -1.9709034 17.441662 -4.0258274 20.18686 -10.224436 -8.413854 2.9013517 12.587299 1.3377855 17.568653 24.042763 -5.8798337 -11.259798 11.289516 -4.852207 -8.035916 2.2118537 -12.704245 2.9657269 21.439337 1.6501988 2.8174298 -12.833016 18.138088 4.7320766 20.083603 -2.2072194 20.662376 -6.3050494 9.152452 -18.6592 3.1997838 9.195514 7.7521935 10.101365	(14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA(4-).
15730308	-2.753798 5.153522 1.096844 -10.001815 5.912119 -8.224282 -4.92773 8.360978 -5.281602 5.290947 8.222765 -9.617982 5.1916637 3.3534737 6.314458 -4.5301023 4.363487 2.3963828 -13.87391 5.1503463 -9.470556 -10.523882 -2.4755378 -16.717146 1.4690042 6.737305 6.0857463 11.006758 -7.8235493 -7.182739 -2.654458 -5.5535994 2.9289885 8.109661 1.2460905 7.8096004 0.29099286 11.2827425 -0.7761811 6.2415476 -6.037589 -4.6005607 1.514495 -6.0963554 -7.422913 -1.6329663 7.059604 -1.6464633 -1.7510326 11.712816 8.135401 4.23787 5.151157 6.5864506 1.0015527 -2.0540876 -2.3760812 -2.5249999 -0.8891072 -3.3790574 -2.7612848 -4.6475787 2.4936643 4.8070817 1.7769115 -2.0564497 1.8010219 0.77711415 -0.48283452 4.082811 3.2511168 1.0092554 -4.3120193 4.5555105 -3.4720285 -5.782225 -5.8680124 7.1328125 7.4707146 7.399016 -3.8471584 -8.072346 -2.3962467 2.0629811 2.8691916 -1.6814442 -0.3116657 0.47974372 13.651487 -5.4070067 -0.3361641 -0.25180766 2.1995726 3.9714353 2.775798 0.11465652 2.662938 -1.0452356 -5.7279577 4.2194867 3.025299 -1.0968227 -9.377894 -2.6540632 1.9564501 2.5001283 -0.7123231 -4.137606 3.6414542 5.535549 -9.17271 -2.1346827 -8.605803 -0.45051938 7.9317107 -5.503344 3.0454667 0.034224883 -0.19558045 12.415761 8.050747 0.6863151 -10.000009 -2.8405225 8.911123 -12.604806 7.2764287 9.532123 -1.3194966 7.5798235 10.248884 -1.8065171 -8.482423 2.1996226 11.360868 2.5760586 -3.629233 -3.2326386 15.151639 6.05416 -4.991345 -1.4144825 1.2278299 9.120597 13.608769 -16.648829 -3.7156782 6.5112467 -12.590583 4.277856 11.164081 -4.180215 -12.147582 4.806113 -7.7809334 3.0856366 11.825573 6.9721065 7.5730267 -9.11062 -9.861969 0.06619989 -4.952022 -8.445988 13.260295 -4.983127 13.141183 7.6506433 -7.047168 -1.4884202 -1.0574036 4.2579393 5.4062753 -0.66064084 1.4440212 -3.6117868 12.123392 4.7786493 -14.792944 -6.8669806 10.665645 -3.6948571 -11.402049 0.31280118 9.725445 2.8101096 -5.1640525 2.5905719 0.23336533 6.498718 9.532406 6.8601527 -1.348559 -0.9587764 -8.939424 1.1230917 4.635195 3.4653678 2.065739 -3.3151193 -4.6787295 -11.519171 5.3784018 7.1544957 -4.316864 -5.547611 0.64043605 1.2022631 5.7470536 4.3668613 -2.5733256 6.575078 3.9143693 -6.007773 5.0331235 0.6988915 -10.03782 1.6594688 3.5976613 -3.959199 2.6646235 -0.7556934 -9.5564995 3.1231806 -14.489688 0.69195086 3.8264349 2.371728 -2.6869414 -2.7796237 0.49982154 7.398925 -4.9486947 -7.3677197 -2.082898 2.5147767 4.0314703 1.6352262 1.193574 -0.09874473 3.4952686 -3.337191 -1.7040085 -1.618628 4.9170065 -2.9856837 4.350102 -3.4802418 -3.98822 6.64624 9.362342 6.5333447 2.2016587 1.6769068 -6.8493547 -3.599338 8.23955 -9.822959 -1.5883989 -8.7883 2.559896 -10.74638 -6.6885962 1.155231 -3.408688 0.051635608 3.4179268 1.9795604 8.120517 0.6787257 -0.75021935 -0.7913798 3.9640412 11.202112 10.771117 -1.4646951 0.027271241 2.3461373 3.4075394 -1.1710515 -10.288807 -6.365164 -5.278808 3.111171 12.972301 -3.1938314 4.689761 0.9403493 10.821044 0.49291152 9.654117 0.2613568 7.5029726 1.1607503 2.7217548 -8.969285 7.5048203 -1.7619 6.8483906 5.9919863	N(1),N(8)-bis-(dihydrocaffeoyl)spermidine is a secondary carboxamide resulting from the formal condensation of a molecule of dihydrocaffeic acid with each of the primary amino groups of spermidine. Found in potato tubers. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a plant metabolite. It is a secondary carboxamide, a member of catechols and a secondary amino compound. It derives from a 3-(3,4-dihydroxyphenyl)propanoic acid and a spermidine.
5231297	-0.59676707 5.0321755 -0.4537961 -6.2872286 -0.921314 -5.292996 -5.1841993 3.2646837 -3.5671923 1.8277708 6.2657566 -6.7747073 1.355844 1.3365444 1.9115276 -2.6416674 0.7930331 -0.09565891 -10.04408 3.1611054 -6.1561465 -5.440481 -1.5044701 -8.051962 -1.7981656 1.0382612 1.5094873 7.9477763 -4.123953 -6.6873217 1.4870054 -4.857185 -0.5688679 5.010489 2.6914005 5.932848 0.9007331 5.444 -1.216388 3.1554275 -2.9156334 0.008426845 -1.193653 -5.256142 -3.1202793 -1.6427715 4.093016 -0.9811206 -0.531633 6.5946293 7.6696296 1.0673405 4.34072 4.0888824 2.595471 -1.6434736 1.6061472 -0.7542356 -2.6513085 -2.6613526 -0.060434896 -4.660359 2.3604708 6.390572 -0.2725035 1.7611564 3.917859 -1.2922168 0.9601932 3.0740142 1.3670305 3.1370173 -6.4858575 1.1371236 -3.8939185 -0.25677836 -4.8250957 4.0406394 5.853304 7.352983 -2.6365745 -1.8117225 -0.14803556 3.8508158 1.5770202 -4.2516294 0.79483414 0.4602959 10.424311 -1.52382 -2.3018162 -2.1286893 -0.051892713 1.8852417 1.7378289 4.428247 2.610946 0.26273224 -2.741375 1.1284037 1.8567598 -2.4354327 -5.457824 -2.9049625 -0.5646921 0.10597519 -2.36585 -2.5535345 0.07660338 4.3692164 -3.6544242 -4.2327485 -7.1193147 0.033233695 3.6759887 -1.2673784 0.7130962 3.9210196 1.4512563 5.825734 4.2132816 -0.7679844 -3.022958 -0.36510274 5.047977 -7.986479 8.463205 8.294774 -1.1071721 2.9282343 8.39451 -0.75693333 -8.179566 4.7247586 5.708935 0.93081504 -2.8246503 -0.93932843 9.021906 3.348578 -4.075994 -2.4753976 -2.4914439 3.5958095 7.9781313 -12.790667 -1.3395258 3.4796648 -5.7009196 2.104475 2.9666967 -2.4085608 -11.134411 3.19879 0.332928 -1.1790392 5.249724 3.7056346 5.597527 -4.856952 -6.0190625 0.11898397 -3.769838 -5.6230335 5.8534355 -3.0149927 7.3471255 5.23316 -5.426325 -0.23114693 0.5292012 4.6255784 2.8671644 -0.20738198 0.010935962 -2.3179572 7.2255735 6.1343455 -7.7669926 -7.225562 4.7673554 0.07470904 -5.2773147 1.4188191 4.6731844 1.5407906 -5.1370625 4.640787 0.930108 4.631976 3.5273905 4.4268856 -0.43676776 -1.5076761 -1.5247269 -2.08636 2.2966638 2.1475234 1.3540645 -0.32575 -1.5295733 -4.3156705 2.4234967 4.5891547 -1.9719402 -1.1825142 0.015365608 -0.3306231 3.3504214 2.9703963 -1.6229664 2.452185 1.668386 -1.1674954 2.4855683 2.0990014 -4.1305733 1.0355812 2.6929555 -1.3833771 2.1679244 -0.31751388 -6.8212614 1.4333684 -10.519984 1.712915 2.4742932 1.2969676 -2.3641012 1.4650838 1.158519 6.9255495 -2.0474794 -5.777944 2.7847917 0.32155207 2.8054 -0.025243197 -1.2715874 -1.15496 1.2700865 0.23126891 1.6552165 -1.5544076 3.2316413 -1.2980235 1.3610566 0.26078582 -3.9911513 3.9181223 4.0163536 4.745791 4.24183 1.0564929 -4.461476 -2.7504618 4.5324073 -3.4427633 0.60532093 -3.0224516 1.9571412 -3.6656559 -2.829921 -0.08645491 -1.5513326 2.190356 -0.08155511 0.54977626 4.700876 -0.5511191 2.176639 -3.7496793 0.36058533 5.513452 8.59178 -1.811532 0.87791127 2.1732488 2.2137656 -0.13540676 -7.7516494 -2.3495522 -3.5700994 4.15108 8.704805 -1.2097754 1.4624879 -0.19510263 6.0246987 0.07940523 6.852315 0.9572136 8.25236 -6.4403515 0.59130174 -8.27053 -0.43999863 0.94610393 2.4083583 4.136658	Acebutolol(1+) is an ammonium ion that results from the protonation of the amine nitrogen of acebutolol. It is a conjugate acid of an acebutolol.
7871	-0.13823828 1.7727113 -0.58585453 -0.8645006 -1.6878301 -0.8327005 0.8279904 0.1497173 -0.23654222 0.32185912 2.3346276 -2.3951507 0.3307972 2.2780867 -0.5193347 -0.5989739 -0.37658718 -1.5751088 -3.7927985 2.6500642 -4.1796503 -1.5074701 -1.4051045 -0.9896074 -3.5134215 -0.1605875 -0.64289516 3.2593293 -0.11713128 -1.7306162 0.058390886 -0.26963118 -0.87747014 2.6441896 3.0705214 0.94152224 0.8249695 0.75153005 -0.78258294 0.02065298 -0.83072937 0.80578446 -1.8147991 -2.391201 -2.570793 -0.6835424 2.1797128 -1.1938668 0.06310856 0.34657714 3.680005 -0.31413636 0.306474 0.40964764 1.8243673 -0.05897682 1.4508324 -1.0641965 -1.8436289 -1.5944455 -0.145149 -1.7725073 2.053711 3.6204205 -1.1668278 1.2977428 1.5869269 1.1068615 1.3263316 -0.27363443 -1.3279896 2.774133 -4.058042 0.21952857 -1.0027311 -0.15760309 -2.2515805 1.3549634 0.92364246 2.0851195 -0.34262028 0.28773823 -0.8163165 0.70299906 0.12935841 -2.2209105 1.3082503 0.9661453 4.0774126 -0.492886 -2.3589315 -1.7390491 0.71502423 0.38375634 -1.4628357 2.1344604 2.4737859 -0.2127502 0.75065756 0.5599727 2.1426084 0.091685995 -0.28134775 0.08173612 -1.6386938 -0.9223655 -0.16989373 -0.4455947 -0.8071821 3.1572087 -1.9999782 -1.8669919 -2.012685 0.311329 -0.5119559 0.8005501 -0.41322842 0.18399009 0.43507183 0.22198221 1.3098267 0.002059549 -2.5390031 0.27230477 -0.43111742 -3.0381062 4.0980053 2.711759 0.11254145 1.3372704 3.2714067 -1.2092057 -3.4237561 1.4052953 0.95413816 0.10831462 0.8605417 0.6674796 2.9760234 0.3547394 -0.7449706 0.7225663 -1.4827714 0.7426229 2.227631 -4.2324 -0.8229554 2.5277963 -1.0737596 -0.07367587 -0.062171936 -0.81702125 -3.4258673 1.1703095 0.3433987 0.13819014 1.2310686 2.7713122 1.0568678 -1.4612229 -0.46573263 0.0015346855 -1.755015 -1.032587 -0.7194299 -1.6813812 3.306961 1.37703 -2.4546213 0.14168477 0.5815056 2.4624634 1.0632339 0.92676175 -0.24328047 -2.4211552 3.2768621 1.3183689 -0.5373477 -1.8200283 0.41507474 1.0887183 -0.38373536 -0.08605535 1.3960402 0.7415819 -1.5701005 1.8481591 1.0475043 1.1080369 2.0179787 3.1932356 0.8975097 -2.6586688 1.25941 -1.2193323 1.5432891 0.15115172 -0.3453387 0.8715705 -1.2307875 0.6323366 1.7695107 2.7279282 0.3995626 0.88874876 0.12906906 -0.047566414 1.5597132 1.772638 -0.31238058 -0.9494484 -0.77743465 0.895365 -0.30836517 1.4553336 -1.11693 2.8618994 1.5466261 1.0999552 -0.43861645 -1.8760029 -0.8239128 0.16871524 -2.5522714 -0.54259574 -0.44522843 0.38156107 -0.6798174 0.7390338 2.1208625 3.8900003 -1.2045463 -1.4768307 1.6965436 -0.19719821 0.59608465 -0.14644362 -0.26155812 -0.3210469 -0.1760119 1.4529247 1.1286463 0.09355064 0.8368442 -0.5167782 -0.385925 0.11809057 -1.5768687 -1.5220345 0.35088253 0.18860228 2.188592 0.50530875 -0.21284285 0.89468575 -0.35725132 -0.76654816 0.7855643 1.4717349 -0.43135446 0.78600186 -1.1119547 0.17488587 1.6671926 0.17050749 0.9459334 -0.5080481 0.55114764 -1.0417355 0.52268916 -0.52373755 1.0435617 -1.2115548 3.5679777 -0.7768835 1.5091085 -0.6411059 0.1578978 -0.7210082 -0.6478583 -0.80525464 -3.1923034 1.688146 2.295172 -0.11498466 -0.8893738 -0.64954144 -0.35715047 -0.027544163 2.0715864 0.03218752 1.6248093 -3.4812121 -0.310429 -2.4740539 -2.5292635 1.9712881 0.25215656 0.8654709	Isopropyl methylphosphonofluoridate is a phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid. It is a phosphinic ester and a fluorine molecular entity.
20055812	4.761155 6.137696 1.3458983 -2.6829183 -5.0112906 -9.694292 -6.8067083 -6.126335 7.519891 6.4453907 7.2301683 -5.470947 -2.8974934 15.402587 2.668986 2.6299212 13.854747 -3.4155388 -15.351956 12.025056 -3.4684596 -9.137784 -10.062585 -1.4018649 -12.285405 0.43222344 -0.259377 15.745489 0.3115095 -5.1807413 4.7252192 -0.65483415 -2.1760073 9.821468 13.8865 -3.7764096 -3.4660072 10.591896 -4.4396358 -3.600435 -8.099752 7.8635435 6.8908267 -4.237029 1.725413 -7.768193 0.4690598 -2.8178668 -1.1088058 7.9536138 8.1701765 -10.320801 5.303497 -1.0651987 6.0235105 6.3253646 -4.2129874 7.4536686 -7.3552055 -2.3332655 7.136284 -8.502408 -4.8639307 20.021399 -1.9965911 -6.7593937 2.3534255 3.5107226 4.691021 -3.5624433 -9.151042 0.8234061 -7.277003 3.0282662 5.476891 -3.6126134 -8.31045 13.846548 2.9735844 9.430181 -6.174404 -2.9754674 -2.0645118 8.08805 0.43052268 -8.682566 5.0232944 -2.8761375 16.924961 -5.3180294 1.8802837 2.4825144 -0.68428135 2.076871 -3.8436067 5.618973 2.47581 2.0927343 0.48622394 -4.2139416 4.8847523 -7.5569987 -10.990742 1.204789 7.2381644 7.609909 -0.24051261 -14.374184 -7.715446 13.295082 -5.7257876 3.2310343 3.1264796 -1.0261593 15.188924 -6.8347983 -0.06343065 3.7232616 8.121864 3.5600731 3.7070312 3.6009502 -7.5874023 -0.5919884 10.047199 -19.303802 14.052687 3.8881102 -5.7112556 12.073618 3.0317984 2.262105 -13.763311 12.445135 15.423092 5.381694 7.4028063 4.550652 11.985761 11.076213 -6.757169 2.1465983 -2.163349 -2.799391 6.35238 -8.393959 -8.17233 10.81085 -5.6055775 2.4425883 -0.8866801 4.5397596 -7.5602355 2.7454422 2.4516952 4.946518 9.855211 8.05779 13.2991 -4.333168 -15.643647 -1.3008544 -8.765287 -1.8399079 -5.872494 -4.1767936 20.705755 7.8295293 -15.261717 -0.054696556 8.099902 8.478808 4.877891 2.952204 -4.0426393 -1.8403584 5.2771626 12.2584715 -4.09669 1.4148083 -5.7270603 6.261432 -7.8070564 -0.8256785 5.303037 -3.738178 -1.3959739 1.103041 2.909219 2.2039723 5.312357 3.5169218 3.1489248 -2.6196647 7.169122 2.4407167 5.9921856 -2.5442996 4.491392 6.142529 4.883872 3.6463797 4.1642466 9.887917 8.900442 4.2478514 4.816082 2.9831266 2.7200248 9.906598 -1.0613221 -5.4145017 -6.406912 -7.978776 -2.0675173 4.6396036 0.051333748 -0.8025162 1.7120003 0.91163445 3.9683607 -8.227458 -1.9768687 4.8749685 -3.1113372 -9.451311 -5.03304 1.7863247 4.301678 4.253429 4.737921 1.8117654 2.204674 -1.1803837 0.5896432 6.0234976 4.088701 1.1855509 -7.8538904 -5.591092 -4.4223433 0.06359449 -2.9320154 3.036979 -2.2511458 -3.3222146 -0.15613255 1.6118592 -1.992568 -7.00792 0.90796643 -0.7082586 -1.0534565 0.5626371 2.501665 7.623073 -1.1563692 -7.8416986 0.46683943 4.5032644 -8.22929 0.7911537 -4.173591 -0.65580976 -0.35805628 -5.892243 -1.2292678 -1.0400496 4.203801 -2.263357 1.0131071 -4.6035714 -1.9286528 4.1311526 12.622638 0.19440763 -1.7418492 -3.8577054 -0.86624056 -1.8291776 -7.007826 -5.5653195 -6.4027567 3.9334838 1.918047 -7.225035 -5.542384 -3.2445629 5.5514646 0.7925904 2.6312811 -4.546186 19.686525 -1.4622601 -0.44259226 -13.902824 -1.5417905 -3.255954 4.2667766 9.274621	Chasmanine is a diterpene alkaloid with formula C25H41NO6 that is isolated from several Aconitum species. It has a role as an antifeedant and a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a diol. It derives from a hydride of an aconitane.
56927868	-1.4640546 3.9845192 0.5770508 -3.1918213 1.5619719 -6.6573114 -3.7547135 1.9421672 -4.824735 3.069396 4.994331 -3.7148979 1.3225799 2.805637 2.4673843 -1.919934 1.4021068 -1.6679184 -6.8546147 3.6755147 -4.8183002 -2.538825 -2.0760877 -5.716458 -2.1883867 0.7070602 1.1220021 6.398296 -2.0275767 -5.410506 -1.7694353 -2.041437 0.06672566 4.1874223 3.1327298 4.045727 -0.5456053 3.468911 0.6491237 3.4415014 -1.6321896 -0.18914622 1.6008102 0.10518453 -4.3073115 -1.9835899 4.032816 -1.4028912 -0.6868438 3.0350182 6.0883865 -0.10936768 2.8681338 1.5943247 2.1328375 -1.2126554 -0.44155797 -1.363334 -3.2451591 -0.004846234 -1.554468 -1.6233793 1.7557571 4.743735 -2.795073 3.4641092 -0.2671072 0.6729926 -0.6781152 0.0422552 0.2748459 3.574322 -4.1610374 1.8371966 -2.7569325 -0.24650076 -4.657242 1.855339 0.87540424 4.2300515 -3.2377532 -1.1136853 0.40044713 2.5210648 -0.0934425 -3.4104412 -0.49430105 -1.0742038 4.1814775 0.2546768 -1.6768259 -0.99222213 0.7353545 3.27393 -0.31212097 -0.67816037 -0.8323363 -1.350092 -2.6327767 0.35154432 -0.6483836 0.8205117 -1.711587 -1.637645 0.018778503 0.10534513 -0.76721495 -2.5137947 0.67825055 3.4005446 -3.0891716 -4.3950286 -5.443877 -0.5805938 0.51974803 -3.3477254 1.9759033 3.0250185 1.9094293 3.3156366 1.3793886 1.531222 -1.8424232 -1.7536805 4.8628173 -6.617797 6.800176 4.1139197 -1.0521533 0.19594502 5.6622744 0.62735766 -5.31258 4.8656836 1.9152555 1.0364184 -2.965569 -3.4170728 3.4018872 2.6090834 -0.96199155 -0.49255663 0.156597 5.045875 8.334555 -5.0034585 -0.31909835 2.640068 -4.6347184 0.82607806 4.3353305 -2.3829043 -6.6957455 2.1643791 -0.5357997 -0.8130125 1.4109278 0.40243262 4.1999474 -5.283289 -5.8436875 1.4724231 -2.4067402 -3.483522 2.970628 -1.9675318 6.853641 5.6866355 -4.2205057 -1.5022988 -1.0934767 1.7366064 1.8400254 1.3261085 1.9303049 -4.201855 6.1985135 2.6069276 -6.491455 -5.768329 5.6941648 -0.5491023 -3.396777 0.95494443 3.0312226 1.2240552 -5.9090524 0.05274135 0.28453073 1.7268282 5.7143254 1.5544105 0.59398645 -3.1991653 -3.2743378 -0.7091011 2.272696 0.6406105 1.2828977 -0.20142502 -2.0172722 -5.891519 2.0210688 3.8824482 -0.6828344 -0.698201 1.6744506 0.83573437 4.8393993 2.1142702 -1.5571346 2.5450673 1.5120722 -0.8130469 3.1790192 1.7094268 -3.6997204 0.9726361 1.5701118 -1.942929 0.5244224 -0.774857 -4.289892 -0.49194378 -7.661316 1.4444181 1.8771535 0.1544953 -1.7813694 1.2502264 1.6543251 4.527838 -1.8653439 -1.9714446 -0.45923272 0.5033021 0.20968379 -1.4497985 -0.51576877 -0.046217978 0.76888835 -0.30499202 0.77021915 -2.0282671 0.12118114 -2.0364597 1.7920368 -1.7952002 -4.632599 2.4618354 2.0125527 3.2869654 2.3862066 0.3344674 -2.1765394 -0.74146867 4.492371 -4.361587 0.29432502 -1.3476378 0.7146618 -2.408867 -5.0447164 -2.368252 -1.7403656 0.24488467 1.438066 1.6821377 4.4221535 1.9049947 0.3341244 -2.7967727 3.216141 5.7292128 6.3395977 -2.6590343 2.2311718 1.9216027 0.8687225 -2.521323 -6.078299 -4.3062997 -4.2869167 4.766492 4.054661 0.2819896 3.2442732 -0.9266097 3.294654 0.95556015 5.0513625 1.7633288 3.806149 -2.3146524 0.30300808 -3.1473925 -0.035398483 0.9526416 1.8251793 1.63567	Phenyl N-formyl-L-methioninate is the alpha-amino acid ester that is the phenyl ester of N-formylated L-methionine. It is an alpha-amino acid ester and a L-methionine derivative.
86132	0.59787446 5.2556553 -0.77821267 -3.5833614 0.24563882 -4.853408 -8.378583 3.3273184 -2.6103625 4.058885 4.6364894 -4.6774073 1.5896738 6.185075 1.7284814 0.29908425 3.292575 1.2081951 -9.603782 4.2241354 -7.814372 -0.6163838 -3.283199 -6.5037365 -4.098115 0.50007457 -1.7167925 9.430442 -1.1837146 -5.1826963 0.8321391 0.62408495 3.6497416 4.337537 3.1434486 1.7143826 5.880408 1.6415279 0.10487678 -0.80072224 -4.8495307 -0.63213205 4.8373427 -1.8782487 -4.5814905 -2.2454524 7.18821 -4.386524 -1.8646868 0.9570116 5.570175 0.60839677 5.683758 0.59211856 0.029287891 2.558705 -1.0930207 -2.2446053 -4.255561 -1.7700106 0.6514506 -3.9655263 2.4551475 6.2590985 -1.3304996 0.7061734 -0.080735244 -0.8977838 0.29010397 1.9469607 -2.6109102 3.8260634 -1.5432988 0.522127 -1.6049595 1.2277433 -1.0168977 4.690075 5.5853376 4.796778 1.8313307 -0.3904236 3.912374 2.241876 -1.24684 -3.020906 5.2944574 -0.028104931 8.979167 -3.07315 -1.629638 -7.4827147 0.12962183 0.0535578 0.08039194 3.3163507 -2.3670094 1.2759094 -5.466099 0.79849446 -0.41694224 -0.54422474 -3.6906636 -1.4261147 2.6152163 0.5411444 -1.0704803 0.12340025 -0.65001655 6.5382977 -2.9334579 -4.5527315 -2.4894114 -4.4774127 4.7519045 -3.294662 2.8792996 3.3091109 2.9353597 4.8236794 1.3621913 -2.8227987 -5.6069174 0.20883805 4.4838433 -4.591531 6.69026 5.9979916 1.7843035 3.7942228 4.1615205 -0.29864573 -8.807946 3.468299 6.697684 2.8230505 0.078750476 -2.1286135 4.3417425 1.9353119 -0.35096443 1.1986562 3.9605956 3.1417327 5.7224236 -8.930408 -3.6699924 6.1333942 -7.915502 1.6204052 5.5123096 -4.6015687 -7.4351377 2.337075 -0.4058177 -1.06776 3.0505896 2.308614 2.3904824 -4.2264204 0.80538857 -1.0301117 -7.089224 -3.339937 -1.9452261 -5.0249147 12.533576 3.2383227 -1.5815017 -1.9640685 -1.7524966 -1.8177421 6.323267 -2.0659637 4.0954614 -5.0050664 1.7531796 -1.7442538 -4.635771 0.54203635 5.6838164 -0.09936854 -1.6611842 -1.1137221 7.120928 0.6086811 -4.1449714 2.0374153 -2.854852 -0.35599267 11.338415 -0.010501251 -0.71500397 -4.362246 -0.1482737 -0.5335784 0.14312539 -3.3636615 -0.048780844 -0.5511708 5.0245094 -5.920654 3.5576568 1.8158219 0.80400765 3.7294326 0.86261517 -2.727817 6.1679683 3.1599758 1.0983179 5.069841 2.7046645 4.6470666 3.3654284 4.512958 -1.8209432 2.9772732 -0.96839845 -0.1718402 5.8388066 -11.908066 -5.9815755 -3.2045195 -5.2835784 -0.86971945 1.9247729 -3.6508963 2.5275695 -1.3923051 0.50661224 6.217588 2.9602318 -0.5012673 -0.14655696 1.8963099 0.82917464 2.810458 0.53908294 -0.31476212 -0.060105562 -4.841126 -3.1473987 1.821521 -1.1380706 -0.14152332 2.9609475 0.5413625 -6.2615066 -1.1364453 3.370819 5.739231 7.192009 0.45007777 -4.7956266 1.7244184 2.7213347 -4.6803565 -1.5169766 -3.5600815 -3.1319852 2.6776314 -3.888242 2.8634605 -4.8588758 -3.1621656 -1.800032 -0.47717473 1.8307265 3.4270186 0.11881271 -1.4319409 -0.032702655 4.6333895 11.910215 -6.416057 0.7229411 2.819165 -4.0531874 -1.0778269 -4.9141235 -5.865552 -4.331301 4.3444324 1.4862049 -3.349927 -0.9481863 -4.3254504 2.0576398 -0.28566366 3.3603902 2.461827 6.523585 -5.4094653 1.550986 -5.0793476 0.49461025 3.7697647 1.2222699 1.371506	2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol is a tertiary alcohol that is butan-2-ol substituted by a 4-chlorophenyl group at position 2, a cyclopropyl group at position 3 and a 1H-1,2,4-triazol-1-yl group at position 1. It is a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles and a member of cyclopropanes.
139600838	0.04573584 4.416783 1.1805046 -0.99159724 -2.1026185 -10.894895 -0.14789993 -0.0008252859 6.4016795 2.7041578 0.9974444 -2.033835 -2.5079646 2.8771076 1.7554972 -1.6262624 2.8355203 -3.3319306 -12.290594 4.000898 -1.0120966 -7.740163 -4.927515 -2.8167303 -5.0659194 -1.0997201 1.5235946 5.2198086 0.606797 -3.9190807 1.1472632 -1.8130571 0.59290034 4.153324 8.182637 -0.101441234 -2.0657723 5.417206 2.6243715 0.023662068 -4.394006 5.32768 -0.4912426 -1.7293588 -2.0329783 -0.9878091 -0.62248886 3.3111997 -0.03270801 9.620164 5.102815 -2.0261228 4.309869 1.9863186 7.55914 -0.35484457 -2.0052223 2.8151782 -2.3308163 -0.9920061 2.2328618 -3.2888744 0.30808792 4.635634 -4.546896 1.7565438 3.6527605 0.8214028 1.1091853 -2.4075344 1.1804518 3.0124798 -5.888194 2.7296388 0.014645666 -2.5935984 -9.922999 5.6156807 0.2922677 2.1257243 -5.3553386 -3.6687987 -2.58629 2.6245744 2.4638996 -1.8231449 3.920892 1.1875231 5.2904367 -2.0730126 -1.3799721 -0.33424157 -0.21340284 3.0137484 -1.3693823 -2.1759322 6.6925225 0.736433 0.68935037 -3.1276445 4.3738623 -1.4674966 -6.7481866 -0.9068033 2.3898563 1.6730654 -0.6052761 -1.7074561 0.82093054 2.9855747 -2.7390044 1.8074882 -0.1363445 -1.1853175 6.9050207 -3.8848493 -1.3502188 3.8249092 5.170717 4.2760706 3.184499 0.6403517 -3.242971 -2.653541 2.117432 -10.319789 8.449288 5.481866 -4.0789065 5.633106 1.4013474 2.2898366 -7.1729465 8.153504 10.909019 2.864668 2.275382 0.1576302 9.063538 7.63364 -3.2746313 -0.70609725 -0.44480538 2.0986917 10.71376 -6.914245 -3.4065387 7.0025587 -5.91162 0.46928287 3.2959557 1.957382 -6.591838 1.9431262 1.0974652 2.7753673 8.603737 5.0597935 10.442209 -3.1790166 -10.666887 1.4555198 -3.5356622 -2.440391 1.5800792 -2.0676358 13.976666 5.6998253 -8.0641985 0.7686774 5.346452 7.8743157 3.6865258 1.9092937 -1.9868566 0.030124873 6.9991302 8.154745 -2.2177355 -1.3137796 -3.6053238 0.7952888 -6.988223 0.2102136 0.04057146 -1.5288119 -0.5483279 -2.0987425 0.6944262 -0.6245372 4.0477715 4.137162 2.6497865 2.5542712 2.1630836 2.2257965 3.3668401 1.2428654 0.653063 1.9001429 -1.646496 -1.2436373 1.9356031 6.9340787 1.9101882 -0.0980253 0.792429 1.1569201 1.390155 4.7968845 1.0591314 -1.9881063 -3.1823509 -2.8209476 -1.8425848 4.9954143 -1.4440609 -0.7609044 3.987327 -0.9835293 -1.0101775 1.0217025 -2.4853356 5.186997 -2.8531575 -3.2278728 -4.2011213 2.6464586 1.968844 2.341153 2.0876427 2.6496165 0.5834448 -0.023912907 -0.82875645 2.1652846 5.705221 -0.9171873 -6.9037776 -3.585139 -1.6867663 1.2298073 -0.77981704 -0.08932023 3.1364164 -0.18851963 1.196893 -2.0773861 -1.9234612 -1.7150723 1.9313991 1.9668012 -3.5543485 2.1419332 2.2096522 3.8982277 -0.99100035 -6.133965 -2.1724153 2.0493875 -2.8909912 -3.171097 0.75737035 -1.4483819 -0.49316692 -0.4484979 1.3622231 2.560239 3.7703767 -1.108084 0.18159996 -0.7390886 1.4431697 2.7209764 6.302945 5.048049 -1.4638005 -3.7379072 3.072865 2.9828553 -2.0195987 -1.0306296 0.0010670712 0.38348502 3.877161 -4.0747557 -0.777884 -3.3200192 5.331029 2.248416 4.306629 -2.207171 9.203729 -1.2478228 1.7324479 -9.035197 -1.2315168 -2.2301579 3.3824272 2.8872097	Cellulose acetate is a glucan derivative obtained through the esterification of cellulose by acetic anhydride or acetic acid, resulting in the substitution of some of the hydroxy groups of cellulose by acetyl groups. It is used in a variety of applications including base material for photographic film, clothing, membrane filters, coatings, food packaging, and as a frame material for eyeglasses. It is a glucan derivative and an acetate ester.
441199	0.5293553 7.04761 -4.401689 -4.5914297 -0.7213295 -6.1400275 -4.7352734 2.2543182 -1.1636139 3.2924187 1.0650054 -4.213966 1.8263472 3.2994182 -0.99393195 -4.117675 4.035098 1.2838597 -6.7836943 7.069555 -0.80621797 -5.512273 -4.681597 -6.374468 -2.593251 -0.314925 0.57860094 5.087095 -4.0967736 -7.8687778 -0.22302584 -2.0355392 1.5388418 7.4557343 2.881408 3.8289225 -1.7361172 3.5357873 -1.237674 3.7715158 -4.0858645 5.507644 4.4423666 -0.056564838 -5.3043113 -2.35191 4.8532424 -4.1114006 -3.3851671 -1.5781171 7.65907 -0.6880513 4.526188 3.9327095 -0.28422323 1.0824404 0.52334905 -3.3491094 -2.4398718 -3.6331694 0.5162429 -5.5050187 -0.4146672 8.940582 -5.648441 3.9885492 0.7163979 2.7025516 -2.771644 4.0974684 0.1788903 6.091573 -7.4944944 -3.409163 -3.852373 -3.848309 -8.96651 3.9889445 5.9927053 9.754648 -1.8117173 -5.379684 0.11814657 5.8503294 1.1308441 -0.07725073 2.149742 3.4677339 11.406163 -3.9238405 -7.041542 -0.6322517 -1.7472863 6.9700966 -4.8038564 2.6826386 2.8657992 -2.0429416 -3.6806972 0.90658164 4.4067397 -7.439201 -6.639823 -2.6311288 2.760673 -1.8307198 0.36353204 -6.69252 -3.4890423 7.2762127 -0.5096542 -2.2760046 -9.199079 -3.3157887 5.453207 -2.3329718 5.049209 2.133237 0.52486515 5.9367776 2.8258195 -4.533251 -5.40324 0.283351 6.9381366 -9.871928 12.507859 4.795463 2.2713826 6.0401626 7.6031117 1.0189819 -9.415005 8.511419 11.263908 0.76534647 0.6556585 0.041296422 8.862575 6.4411383 -3.036851 1.1277779 -1.4904886 1.3494612 10.582842 -9.188134 -4.803894 9.006326 -7.398842 1.8819644 6.4200783 -2.3722599 -7.179117 0.9368073 -1.0775145 -1.1716764 7.330242 4.381112 6.3411016 -9.722762 -7.6424437 -0.25986847 -9.899777 -2.5800457 0.38801235 -7.752784 17.043736 5.589837 -5.6014895 -1.6502142 0.2557001 0.14232919 10.713225 1.9031606 0.9947866 -4.169485 7.520252 7.5054765 -5.2082067 -0.7211042 4.4352174 -0.6282484 -5.6262736 -3.6778784 4.226616 -1.7545748 -6.1353364 5.3681936 -1.2347817 0.020536937 13.524224 1.9129251 3.7562063 -2.80677 -3.713116 -2.0107408 4.420604 1.4965464 1.2350626 -1.060696 -2.660836 -8.833278 1.5054178 6.498499 -0.22175488 0.5356763 4.946253 -1.4477044 5.820295 4.959714 3.7696803 2.7918148 3.8552456 1.612475 4.99203 4.3851633 -6.21897 0.18103543 2.4242964 -0.38033387 4.573642 -3.2135901 -4.981024 0.1623523 -11.408171 -1.4910578 3.8272767 -1.1009429 -4.583861 -1.612826 3.9461334 6.081212 -2.0430427 -4.8066635 -0.08374737 3.2564938 1.0077658 -0.9334681 -1.1017019 -0.5470753 2.0967324 -4.4701633 -4.1168027 -0.42333987 -0.1847746 -5.7779856 4.5358696 1.4393902 -2.568798 -0.02261658 5.9871416 5.290089 -1.6121774 -2.0307539 -2.9785528 3.1599798 6.649654 -4.6551304 2.3293202 -6.54899 -1.962107 -6.493418 -6.565096 -0.35419962 -1.4080443 -3.0977118 -0.12258722 5.0385046 2.9283767 1.4172742 -1.5891373 1.7281643 5.0762296 10.076193 6.845289 -3.893809 0.17966458 0.8281897 -5.439968 -2.5434127 -6.7407346 -3.0623617 -3.698057 2.9908278 3.4080808 -2.6332822 4.10865 2.2169094 1.85132 -2.024153 7.793326 -2.2720816 7.39178 -0.4605435 2.4939938 -10.519057 2.6329315 2.5541818 3.287211 6.514848	Cefoxitin is a semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side-groups. It is resistant to beta-lactamase. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative, a beta-lactam antibiotic allergen and a cephamycin. It is a conjugate acid of a cefoxitin(1-).
86289643	0.038862795 6.8124776 -1.1915084 -5.175229 0.49153638 -12.223431 -4.3034654 5.512932 -0.41553217 2.7960799 3.4993722 -7.4543614 -0.7844733 5.7641535 2.249159 -2.0834036 3.647972 1.5040284 -17.451033 7.0687943 -7.756835 -8.355721 -2.7728765 -11.008825 -4.959633 2.194649 -0.04421246 12.164786 -3.9658277 -7.2700443 -0.4529863 -4.1197333 1.6647505 7.2905116 10.13338 5.3307767 -2.3547764 12.586301 -2.6650991 4.8144045 -5.684224 -0.12457081 0.62052286 -3.8536682 -7.625694 -3.8637342 2.203348 1.8820219 0.22500828 10.423589 9.007407 -0.77805924 7.1135755 4.2127895 5.5068274 -5.5221715 -1.8070587 -1.4976921 -3.6382723 -1.3070581 -1.727429 -6.6411386 0.7595617 11.247948 -2.2697933 2.299263 0.16161497 1.9955091 3.1069574 -3.1949995 -1.100674 4.90753 -8.216611 4.9548697 -2.256445 -2.1774724 -10.477293 9.549162 3.9321835 9.660663 -7.1273923 -4.065756 0.36567885 6.3972073 0.60799384 -4.2780347 4.071937 0.32341978 12.3341255 -5.384931 -1.6985226 0.9844221 1.9006169 2.3557038 -0.73586714 -0.43257353 1.7564795 -1.0918735 -2.1206288 0.09282934 2.614573 -1.1320364 -8.928647 -4.050457 1.6437742 4.142389 -0.29845047 -6.0218263 0.39381862 8.059627 -4.6515794 -1.0443277 -5.7549157 -0.80816877 8.703778 -6.0268784 2.6540184 5.248634 6.516178 10.007983 8.301677 1.6713682 -10.391635 -1.8594099 7.427401 -17.579885 12.693684 10.089653 -3.510844 5.336715 10.822729 -3.3947163 -12.30522 8.856722 13.166625 2.0663207 1.5351256 -2.9416518 11.812733 9.296803 -7.250701 0.020278696 -1.0302727 6.4059377 16.957407 -12.890794 -5.7957425 10.990741 -11.652781 3.7218304 8.295663 -0.032751292 -14.950371 3.4636943 -2.6524405 2.8668537 11.415908 7.707598 13.725887 -7.6649923 -12.550886 1.7461579 -7.2607093 -6.518565 4.9806576 -4.150149 16.189358 10.689629 -8.360857 1.1518062 2.6231287 7.014613 3.8204303 0.44517574 0.13767724 -3.4695868 11.894291 7.29303 -9.735976 -8.508025 5.560841 -0.7806804 -8.143024 0.8937615 7.9617715 0.8641962 -6.6848936 0.3501204 2.287647 5.296028 9.91233 7.507504 -0.72546685 -1.8683987 -3.398729 1.7066461 4.922805 3.8679802 2.5692878 1.1931676 -3.9014125 -5.5942116 5.663204 8.044479 2.3817425 -2.1365645 2.409186 -0.5604847 4.28944 5.4984493 -1.227246 2.214372 -0.9889652 -6.585932 3.3743768 2.4289231 -5.544924 -0.46267584 4.302901 -4.681408 -1.3861256 -1.1448928 -6.8321075 3.3572085 -15.459609 -1.1694195 -4.203624 1.1152999 -0.5454251 3.3594124 2.4770331 5.89834 -1.4494967 -2.7315836 -1.473336 1.0585371 9.349839 0.50523674 -5.119897 -1.7515743 -1.2984107 -4.058129 -1.5042329 -0.4688618 3.5337355 -1.4441129 2.6563163 -2.0265236 -6.026944 2.3969417 7.4593096 3.3563597 -1.7664807 0.9954952 -1.7937435 1.8888612 5.9757276 -11.784005 -2.173088 -2.7143161 -2.5576017 -4.7254543 -4.3982644 -1.3780588 -1.1607734 -1.1842015 1.6612716 -2.7886481 6.6900415 -0.72463757 -0.99052876 -3.3902652 3.0437734 6.8964205 10.991132 4.524792 0.39250097 -2.48514 2.1058884 -3.0901458 -7.233848 -6.9771304 -3.1602993 3.4698465 6.435973 -4.7129087 0.4669284 -3.1287396 8.983308 1.0188076 6.9873238 -0.8508798 13.005122 -3.9315753 1.9787242 -11.572056 2.3512073 -1.7884986 4.635042 7.0408287	Icas#20 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (11R)-11-hydroxylauric acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#20 and an (11R)-11-hydroxylauric acid.
71297235	-3.0156386 5.6804214 3.5641901 -0.6514531 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491925 -9.85235 -4.6197805 -7.0799866 1.8131325 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.540404 -1.3663774 1.1469702 -2.9379935 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.360733 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.485527 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575234 -0.31283566 3.6748881 -1.4741966 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363133 7.9330134 3.0964508 -1.5401484 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112284 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.599884 4.240383 19.136164 -6.9346957 -6.9823737 14.022782 -11.135212 1.7245347 7.4723024 3.354646 -8.94769 3.8204677 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.11566678 6.7783012 2.022514 -1.7408845 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.9268894 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.262736 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139659 3.34362 3.1219788 -5.7398686 5.0520372 5.6644063 6.941477 0.3446012 -12.434986 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347847 0.9374967 0.6401539 1.1638668 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.8830566 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.9872847 -4.9175014 -3.110266 10.607903 3.3706925 4.9934726 -5.549119 15.249858 -1.4909295 3.4862492 -13.641368 -1.9073099 -2.919517 7.5373664 3.6764088	Beta-D-Manp-(1->4)-D-GlcpNAc is an amino disaccharide comprising a beta-D-mannosyl residue linked (1->4) to an N-acetyl-D-glucosamine residue at the reducing end. It is an amino disaccharide and a glucosamine oligosaccharide.
91819877	-1.6941952 4.130674 -0.7074508 -5.8484116 -0.32432353 -7.0420566 1.4086534 4.36555 -3.8216143 1.9617739 3.2424688 -6.7231507 1.8254 -3.6093435 -0.8885698 -5.0441594 -0.34529668 -1.2875133 -8.778947 5.958023 -7.274824 -5.9526653 -4.041279 -8.265332 -2.6661875 4.989313 3.8403726 2.8221345 -4.564834 -8.025485 -2.80165 -3.073053 2.583273 8.635458 2.9785092 4.932145 -2.1919482 6.8015513 3.0104759 8.881049 -3.3248365 -1.2766005 -1.3263749 0.5871513 -10.134569 0.49849734 0.43217206 1.6044807 -4.6447487 5.177241 5.465962 2.611615 1.9803475 5.4943895 6.204976 0.1494309 3.0574152 1.049561 -0.34996665 -3.3857014 -0.6436199 -4.594297 6.163997 5.6875525 -6.168019 4.6021914 3.4565492 2.3294382 -0.2975515 1.6904614 2.7205422 5.7603574 -6.7126575 0.6144178 -4.3399687 -1.190488 -4.7510457 -0.72575253 0.39296234 5.052217 -7.015432 -5.074221 -2.0965862 5.86451 4.5379467 -3.7986186 -1.5879631 5.0162888 3.8862793 0.32051593 -1.4750847 1.1745038 -0.32553083 5.754788 -1.0614259 0.12928945 2.9065197 -3.533466 -3.2990744 1.7361519 3.465666 2.947644 -4.07951 -3.12324 -0.8486987 -2.5046446 -1.9912069 0.56400436 -0.7745559 5.3505707 -5.2082667 -1.7316462 -5.2932634 0.88503146 -1.647885 -1.3025913 1.5235288 2.9531274 2.0368323 5.8301473 2.2751093 -0.55407757 -5.4594336 -2.5743027 2.364568 -5.1954217 8.734805 7.336207 -2.1703146 2.6470263 8.469175 -0.0065499395 -3.982808 5.694263 6.1305137 -1.9643267 -1.6633047 -1.0274429 12.577879 0.24024493 -0.92511374 -0.6154343 3.5876858 7.6096315 10.41282 -8.784847 -3.3908029 6.1426344 -5.6139235 1.002448 3.2363408 -1.6638688 -4.8761554 2.2348638 -1.6330588 1.2041732 7.1170382 4.8072267 6.401646 -3.315807 -9.232256 1.1917068 -3.442402 -4.236548 2.5161572 -7.620458 10.598341 4.7836337 -4.8047214 0.72031844 -2.2618802 3.0308013 3.0845323 0.68406326 0.9670479 -2.197742 12.651051 6.5927796 -7.256606 -8.960567 5.4532375 -2.2261016 -5.644237 2.4110813 6.236697 5.298469 -4.726937 -0.38448033 4.5088706 4.532452 8.594552 7.4103284 2.6057837 -4.961268 -3.647962 1.971458 3.0179574 3.6292398 3.1387107 -3.3814187 -6.848854 -3.3988633 3.0261586 5.056545 -1.8606122 -2.832081 3.2107537 1.7111409 4.398877 4.1230206 0.606193 3.321322 1.340558 -1.5741498 5.626603 2.7272367 -8.224964 0.067922205 5.2380586 1.1347437 -0.3381318 4.151615 -4.6592665 4.5641804 -10.249121 0.38148144 -2.3919134 2.4751072 -6.187396 4.1438904 0.12543459 4.2830973 -6.94767 -4.372683 2.0588613 2.631945 4.6500025 0.2309274 -1.3836375 0.020870738 3.7500658 -0.7479097 -1.3113043 -1.0673617 0.6652696 -4.612249 0.90232074 -2.791136 -5.335906 2.1456132 7.5961323 3.0914092 -0.53089833 4.2151175 -3.1786642 0.76403284 8.516184 -5.4450746 0.85612905 -1.9104388 1.2626097 -7.0076103 -1.9360276 -0.48680994 1.9847364 0.123396225 6.0025735 2.646395 7.315846 -3.7089684 -3.600938 1.7170182 5.72504 6.003866 6.7679524 -0.88892096 -2.0467649 0.23100999 -1.3799093 -3.0377505 -5.783444 -0.2753228 -0.0073498636 1.3790852 7.721537 -1.0145042 0.56184477 1.7438997 5.2090745 -1.2405144 11.84589 -3.6203568 5.3005943 -2.8310566 -0.4356985 -6.1416917 2.242854 1.2521905 6.48344 2.440475	Glutathione S-sulfinate is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a sulfinyl group. It is a tripeptide, a L-cysteine derivative and a S-substituted glutathione. It is a conjugate acid of a glutathione S-sulfinate(2-).
91859643	-4.0043073 12.195682 7.2292504 -0.39254045 1.4964621 -33.334946 3.602025 -0.9692486 20.393303 6.867206 -1.4068623 -8.841907 -15.719457 11.342968 8.311123 -4.320655 8.639283 -14.037351 -39.707596 18.544971 -9.135816 -24.738556 -18.277287 -8.545071 -15.370797 4.191362 4.086576 9.582643 2.8106005 -9.859629 3.5287123 -2.5468645 5.5836673 14.54561 28.18355 0.1656918 -8.219082 16.484411 4.2571235 0.19272053 -18.883762 6.254114 -3.0817795 2.315627 -5.1494946 0.66887 -1.2780856 11.367451 -1.8431753 34.53895 11.641668 -4.8636374 16.275656 1.8403405 25.090014 0.552209 -6.415883 15.618755 -5.823878 -3.501787 7.215528 -12.363974 1.5081403 8.991785 -9.857683 -0.49178588 6.7793937 6.918144 -2.0580444 -13.161787 1.7238795 7.913765 -15.56888 7.5381274 0.86561 -10.463909 -27.064947 18.849993 -2.2986486 3.5168002 -14.327035 -12.373024 -8.626337 4.4093127 8.468044 -3.1325023 15.591578 4.544641 12.650048 -6.0162334 -1.7344949 -1.1042316 -0.47042808 5.2248387 -2.278956 -8.2384405 14.61741 5.2675858 -0.10908578 -5.9972014 15.350056 -0.91433954 -22.734646 -0.822646 15.41286 6.983731 -1.075283 3.3412719 3.3818188 7.3521037 -11.817348 10.185355 7.238991 -3.967316 24.072903 -15.814262 -7.430921 8.179551 17.240839 13.054752 15.805407 5.092571 -19.67073 -6.2630987 9.929688 -31.994383 25.74802 13.2120495 -20.53971 13.512579 -0.34166485 7.1604714 -19.312359 25.930523 35.460476 7.5900784 9.295333 -5.361542 25.00402 22.256227 -13.427572 0.3791796 6.7462406 6.8210583 36.6421 -11.887374 -13.338321 26.284748 -20.804384 3.9362504 15.585714 6.5455256 -15.965047 6.277833 -0.3473479 10.385311 30.056019 16.28502 32.137222 -7.35973 -29.790224 1.9495751 -13.998016 -1.3542376 9.829528 -4.34073 46.513493 12.207128 -16.872383 -0.06731554 13.176058 18.213676 13.768881 -4.500932 -4.981666 1.857515 21.28892 20.135754 -4.8487477 -2.1783524 -17.784409 3.7183285 -16.586823 0.13446677 2.2608113 -6.2372413 5.9440365 -14.137701 5.041511 -2.2400198 11.327496 8.802854 3.8871958 10.980238 1.3503424 12.918426 2.6721852 2.0274258 3.3866444 3.4948325 1.4293399 -2.4720871 8.995599 21.482231 8.843842 -1.9282008 -4.3158402 0.7276171 -0.7078898 13.42496 3.9183807 -3.8950226 -12.995003 -6.4079704 -8.851496 13.854116 -3.955579 0.6912467 8.570853 -10.949718 -3.8437207 -2.2608013 -0.95349026 15.848882 -6.4041104 -16.269464 -16.10972 4.4049993 7.992794 7.0959096 0.71508396 3.9104052 4.8406124 3.2625582 -4.442726 1.9822401 18.664433 -1.0281013 -22.446348 -10.15263 -6.126511 -3.356395 -1.6320062 -3.2826707 14.391553 4.2262836 2.285937 -11.949668 -4.068539 -3.2942262 5.4595156 5.7170386 -10.738037 9.459312 11.564502 14.586372 -0.13824481 -24.518063 -11.480807 6.1133533 -12.167946 -10.376422 4.5362043 -1.3710662 3.2793791 -7.091206 12.286706 8.316427 15.589455 -2.9056768 1.430328 1.7796906 1.756693 1.2512364 25.20166 24.307596 -2.0444207 -11.382195 12.119732 10.681222 1.6220481 -5.412113 3.229971 -0.23418318 16.32118 -14.749776 -9.708711 -7.207848 19.89457 6.1102014 7.4465017 -9.653738 29.012644 -2.1162865 7.6077642 -23.950773 -3.7496371 -6.278599 13.628397 6.7170773	Alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc is a branched amino tetrasaccharide comprised of an alpha-D-mannosyl residue linked (1->6) to the middle mannose of alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc. An intermediate glycan structure of glycosylated proteins. It is a glucosamine oligosaccharide and an amino tetrasaccharide.
13192	1.6361874 1.9446331 -3.6054258 -0.9058345 0.897277 -0.3598874 -5.8331947 1.5648012 -4.625335 5.4841375 3.8374908 -6.3348484 2.6725774 -1.2323169 -1.2285743 -2.2170622 2.3077683 2.1138535 -7.500885 0.46477678 -0.09962736 2.0350223 -2.1998692 -4.925374 -1.4781206 1.336194 -0.9505372 3.191865 -5.8712363 -5.07636 -1.3190429 0.89359665 -1.219935 3.9243166 1.487011 -0.3270914 -3.7236676 5.3049846 0.8097916 1.5830238 -1.7909434 -2.570136 -1.3957648 1.8396393 -5.4512486 -1.833297 0.23936793 -1.8000975 -4.1774673 0.0085568875 3.3702266 1.5145279 1.3054998 3.239376 1.2457964 -1.8080174 -1.7288334 -0.36163276 -0.6842326 -1.7080774 1.4933833 -3.6025789 0.5412413 5.1728034 1.6009343 1.1555837 0.66620517 -0.665543 0.6688874 1.7200416 2.224106 -0.5374818 -3.4501338 3.091147 -1.8615046 -1.084254 -1.3498276 -0.016404497 2.8846302 4.7136903 -1.9242638 -2.771103 -2.6576397 8.189846 -2.828723 -1.1800579 2.1601455 2.455832 6.576122 -1.867937 0.7129575 2.1725514 -1.3269788 0.9061854 -1.1932147 -0.5985714 1.9737434 -3.8623934 1.7156413 5.228452 0.9717353 3.8108077 -3.0848093 0.7454275 -1.831449 2.251956 2.6703188 -1.8301895 -0.09383816 5.580809 -4.995038 4.4682345 -3.0479028 -1.0456185 0.23001105 -0.25824443 -0.966611 -0.03438914 0.6783185 3.8773534 3.281821 -1.6017003 -2.4177396 -2.061443 2.6189244 -3.2453904 4.0133805 4.7079105 3.3564956 4.61148 4.565656 -4.931567 0.6868453 1.7736387 -0.23077257 -5.0653453 2.0717256 -0.25865632 3.763572 -0.2523656 -2.62366 -0.01248751 4.6530204 1.2890122 5.385719 -3.6448662 -4.6496634 5.7843103 -5.587444 -1.1185449 1.5336373 -1.2136267 1.5875511 -0.13329113 0.13306664 1.1251287 -0.0102573335 5.366653 5.111073 2.2001839 -3.048726 0.6256308 -3.8094702 -0.39316368 3.8588154 -0.6660301 2.9140718 2.6866157 -0.90571356 -0.12031083 0.49167976 2.3200967 0.51236933 -1.3620174 0.56564873 -1.0296297 7.124812 1.0589957 -6.7236276 -5.72164 1.4169484 2.6309688 -0.2528921 -1.3197861 3.5982716 4.3028917 -1.4533595 -0.76595384 2.7579641 3.3896782 6.272488 4.360225 -0.4823414 -1.1074396 -3.2658234 1.7356178 -0.2389284 2.7779548 4.0705237 -1.5003375 -3.399187 -3.5637045 1.4611448 1.5848781 1.694031 -2.5121653 -0.15962997 -0.14249398 2.4218123 0.42946726 -3.7017093 3.2421134 3.6697009 -2.6268063 2.1427212 1.52813 -2.9190676 0.313803 3.067881 -0.6105081 -1.237507 -0.58602345 -0.8572685 0.074934244 -7.2494607 1.8318799 -0.082909584 -3.5882525 -3.1350067 3.180133 -2.0209405 1.5707715 -2.7568824 -1.1425053 -0.43509024 3.808723 1.8106202 0.040212546 -0.21845442 -0.951312 1.8216239 -4.506826 1.2964771 -0.7400621 -1.5135472 0.011607952 4.877819 -1.7297764 -0.19415906 5.9974885 1.7310894 0.029989257 0.9179843 1.8278542 -0.2638033 1.3916545 2.4140718 -5.354293 -1.962192 -2.736566 2.2287579 -2.4350274 -2.5182037 -2.7321675 1.4342401 -1.9163866 -0.12146129 0.63459945 2.776145 -1.4218172 -3.5521486 -0.9585999 1.4504111 4.7386274 1.4676334 1.376108 -1.0365764 2.3010368 3.0908 -1.2317739 -3.3209822 -4.911669 -3.8120058 -2.46296 5.528207 0.986959 1.7364215 -0.49719447 1.7025738 2.4889958 3.4415398 0.43419218 4.2585344 1.0859 2.6131902 -2.2593136 1.7183148 2.769036 2.7755218 2.317813	Hexamethylene diisocyanate is a diisocyanate compound with the two isocyanates linked by a hexane-1,6-diyl group. It has a role as a hapten and an allergen.
85782665	6.749509 8.400097 -8.1159935 5.852974 -1.9496787 5.8826275 4.789368 -5.683414 1.6320835 3.157654 3.6542873 -7.852124 -3.742036 3.3002505 -5.292225 -8.130696 -1.2093178 -4.388933 -0.6881139 4.9777756 -2.518886 12.3480625 -2.8212073 6.9951434 -1.4449072 1.8696419 -0.83273405 -4.100296 0.9862893 -0.24821508 -0.76374614 -1.7487212 1.1576083 1.8120158 2.1678867 -4.4899035 0.96345925 7.855559 1.3582649 13.415178 -4.2372174 -6.1592126 -10.865568 0.51855296 3.540232 2.205569 8.584073 -15.573387 -6.543123 -7.4959154 4.4890094 3.2837176 7.3576345 5.4580016 9.175102 7.2193666 0.6865356 2.9356086 -8.34688 -1.9596007 13.2696905 -4.795069 0.05591687 3.1475942 -1.8284957 1.7675289 1.9232701 15.126781 -7.112743 2.5854678 1.5337209 -7.396098 -8.280505 -3.6641862 6.920678 -4.588476 5.13994 -3.2934327 14.342462 6.5512505 0.030062936 -6.307191 -11.041494 5.8643417 -5.517353 -10.886827 5.9800854 9.140061 5.428701 5.9529448 -3.39104 -5.3782125 -6.754933 -0.66407734 -11.491491 7.2909355 8.85081 -1.832166 3.5203574 1.7167039 11.698708 -6.6967516 -11.245488 2.4624062 -2.233806 -5.069314 4.438463 10.363926 3.597359 -6.3340654 -3.5671508 8.012641 12.768575 1.1139903 7.9192047 1.7545481 -3.1385152 -9.876103 -4.2208214 -3.3610406 6.392427 -4.6669817 -7.8343463 1.0953684 -5.7683616 3.1385655 2.9907134 -0.33378324 -3.830688 3.2027845 -0.3907495 4.219037 0.23349229 -3.6286738 2.616918 -3.2361789 12.921555 1.4330186 0.32266778 -3.452897 -3.144638 -1.1914883 -0.8632304 -2.8105874 2.1553 5.0263557 -2.2102008 3.8626542 1.7928307 1.3645012 4.1705184 -4.996796 -6.4898057 0.30129045 -3.9651327 5.61479 9.080497 1.7841153 -5.942567 9.145859 2.3452106 -1.7948376 -8.426837 4.684201 5.6010485 -7.582633 7.520769 2.175673 -2.9796107 -1.0419047 -0.66489834 -5.0341406 5.1109147 2.4444747 1.4545093 0.090767905 4.4854617 4.977413 3.351096 -3.3426588 0.33643186 2.0528953 1.8262559 -10.737268 -0.25131017 0.39693928 -5.8374157 4.427546 16.546041 -1.1072271 4.625312 6.5218945 -0.51538014 6.839962 -6.1864643 3.4487586 8.27767 -1.3932956 3.9528127 5.2769465 -1.4215605 -7.4736166 3.342265 8.228915 2.1845636 0.6497487 4.8122215 4.667567 6.325306 13.101477 -4.6778307 7.3791475 2.197081 0.5159667 2.35843 0.15017584 -4.1679463 4.7648168 1.4414233 -0.6157057 -1.6598359 -19.49157 3.6859276 9.117428 -3.6674697 -11.447451 -0.90761983 -7.590617 9.0965805 -2.0953848 12.94428 10.416233 4.0313363 10.955223 3.6793745 5.9491825 0.20390052 3.661884 1.4690373 3.3280845 6.2797976 -10.71686 -11.861494 5.8816786 -1.1566656 -7.384127 4.324106 2.1622481 -9.265089 -7.0919914 1.717365 3.1006374 4.8222804 14.893606 0.5249831 3.7498424 0.9401182 -7.9462075 9.382605 6.0826454 4.708913 2.0209363 7.0189 0.33007053 3.4757175 -3.3511865 1.0200272 -2.551427 5.255423 3.1068006 7.3880877 5.09962 7.1136656 3.015708 11.944321 -8.129003 7.4535356 0.682696 -5.702656 0.3982793 -3.1825135 -12.42765 -13.940021 6.346212 10.3711605 -14.805016 -2.7040014 -0.5956348 -6.8106856 -1.2555232 8.56754 -17.174334 14.685034 -9.602443 -1.9956067 -14.492378 -9.692317 5.9163632 13.81932 -7.2625704	Methane clathrate is a clathrate compound that is an ice-like solid that consists of methane which is trapped within the crystal structure of water. It has formula CH4.5.75H2O or 4CH4.23H2O. It contains a methane and a water.
91699	-2.352994 5.4633474 -3.767335 -1.5506266 3.5562918 -3.6422665 -12.375628 0.4581884 -5.34985 4.767364 8.765886 -6.673209 -0.16609058 7.0794697 -0.4839114 1.0185623 4.600434 -0.8916294 -13.250262 5.3533516 -10.362969 0.09388769 1.4865443 -6.406072 -3.5775301 0.51534003 -1.5311185 7.4933805 -1.3993695 -5.648387 -3.3046718 0.95374393 4.3677716 6.320769 -0.8231187 3.8006158 7.689407 3.67677 -0.3286268 -0.5290594 -5.1427975 -1.564957 0.9893499 -3.0723512 -6.6711235 -3.2529988 7.525219 -6.9534006 -0.6782161 0.980738 6.209 3.5986667 6.922087 0.67560047 0.22818914 2.5948284 -2.3632834 -6.3843446 -5.888299 -2.5452185 2.6466243 -2.65454 2.9119842 3.66326 0.04927683 1.6419079 1.4719955 -0.7388652 2.2995627 3.268758 -0.9942833 4.5886807 -1.3019654 1.5817227 -4.363355 -0.11186761 -1.4617916 4.0674906 8.6426 3.4949927 4.739858 -2.54289 1.134313 0.7105707 0.026034832 -3.1788502 3.4304512 2.7276573 12.171208 -1.7916275 -5.4116774 -8.233385 2.5034416 0.92589074 -0.06919001 2.601165 1.4697964 -1.0420878 -3.4176571 3.4109266 0.80621827 -0.5106853 -2.1103938 -2.9695497 -1.3995036 3.1179552 1.9426321 -0.23947042 0.053116783 8.518837 -5.825983 -3.2027755 -4.0979953 -3.9699774 1.3676571 -3.1837323 -0.86542404 2.495674 0.99278456 4.3188195 5.881773 -6.590266 -6.8240776 -2.9993057 3.5152562 -6.9988203 9.535362 7.973653 3.1052735 6.446734 6.3726616 -3.8705237 -10.213939 7.5116215 7.729436 4.6205673 -0.44540918 -3.8385265 4.7214003 3.7834659 -1.047171 2.8826535 3.859357 4.8160324 10.60865 -13.209179 -4.933795 8.005438 -8.466059 3.0102983 5.633289 -5.1211805 -5.7626476 3.0288155 -2.2287288 -0.46515012 6.1736093 5.5484385 2.85187 -4.439772 -0.886132 -1.91177 -7.6059895 -2.0964384 1.3548522 -5.5742154 13.899014 2.5009553 -4.324864 -1.0801795 -1.0110039 -1.1324362 9.054618 -1.5404186 7.3922086 -7.0488744 8.790177 -1.1501487 -4.9871597 -0.10783534 8.6705 1.9420708 -2.813714 -3.872919 9.525889 1.4821439 -8.590851 2.7573574 0.3165679 1.391992 13.881647 2.320608 -0.60454714 -5.8221455 -2.3522716 -2.225402 1.4519818 -2.785057 -2.1665955 0.7589277 2.2717028 -5.699071 1.846249 1.9228277 0.3407436 3.2899344 -2.0592048 -3.695124 6.6095324 4.0436363 -4.2535534 6.049705 4.3648834 3.8014667 6.337725 4.251065 -4.398131 4.536902 -4.342147 -1.4392409 5.1426315 -9.895202 -7.4011445 -5.4155483 -8.702035 0.69833666 2.9431183 -4.375926 3.345636 -3.3201828 4.286046 11.666274 2.2543185 -2.8476899 -1.7259151 3.9556003 -0.6655568 3.7037694 0.3610087 -0.19213662 2.39837 -4.0265746 -2.4773316 5.3748436 -0.66711235 -1.3886832 8.244947 1.92145 -7.6123614 1.5659558 3.5927517 8.323952 9.270709 -2.6018257 -7.402763 0.77081174 2.7468748 -6.2603397 -0.5926169 -5.390882 -0.62236065 1.2227075 -4.455601 1.3507748 -4.2769575 -3.72971 -1.2651193 -0.57139695 1.204094 2.8125563 1.6895349 -2.1127687 4.881764 5.737636 14.938063 -4.8009152 2.3257022 2.279052 -1.4754199 -0.58280253 -7.513827 -5.665112 -7.935933 5.2723694 5.567781 -0.85793614 1.4598043 -7.36153 0.55442995 2.004816 4.598832 4.7959456 6.953488 -5.2854137 5.629794 -5.8260922 0.46761662 8.00434 2.1643524 3.262461	Triflumizole is a carboxamidine resulting from the formal condensation of the amino group of 4-chloro-2-(trifluoromethyl)aniline with the oxygen of the acetyl group of N-(propoxyacetyl)imidazole. A sterol demethylation inhibitor, it is used as a fungicide for the control of powdery mildew, scab and other diseases on a variety of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of monochlorobenzenes, a member of imidazoles, a member of (trifluoromethyl)benzenes, a carboxamidine, an ether, a conazole fungicide and an imidazole fungicide.
70680266	4.202346 6.550954 -0.022145905 -7.2804203 -8.254089 -9.353426 -7.019129 1.3525078 3.353778 9.547201 7.4809647 -4.6590986 2.2243724 9.759136 3.9167817 -2.470737 11.449908 -4.244845 -16.778952 5.0480456 -2.5821912 -14.786922 -7.817053 -4.0101833 -11.052171 -3.752798 2.582281 17.146202 -1.1684668 -8.329069 2.0812593 -3.1106734 -4.162854 7.1525908 15.81511 -0.012771014 -1.9840938 9.88149 -0.5164242 -1.1872329 -3.2001705 5.611438 6.776703 -6.570916 -3.661666 -5.920468 -0.6676327 1.2474136 0.38191366 11.128793 12.030537 -7.2983212 7.8313007 3.1519663 8.28872 3.1672528 -4.2801704 4.1733055 -2.953447 -2.1677098 4.909907 -7.614118 -2.2691886 17.83344 -6.4261284 3.197122 6.039475 1.2334936 6.56193 -3.5044 -2.4463892 5.713032 -14.006165 2.2790732 -0.67303675 -3.071005 -14.183367 11.716131 3.3998885 8.129325 -10.011077 0.55635 -0.40246987 10.244773 3.0133994 -7.114302 3.802648 -4.698188 14.622822 -4.1882205 -0.6368783 2.8145304 0.20137616 4.58638 -4.060337 1.4010483 6.4167166 3.098719 -2.2418292 -6.033424 6.2530875 -7.6761765 -9.57802 -2.017819 2.096621 5.509599 -4.3230944 -11.388199 -3.0471733 9.059352 -6.171833 0.37131777 -3.6753535 -1.5083134 6.645765 -5.258029 -1.0503365 5.4478383 9.681655 8.96472 5.4881206 1.4376426 -0.63956445 -2.1944184 7.9917364 -18.602455 15.376089 6.695243 -4.2639117 8.440858 6.7518797 0.9803166 -15.659879 10.769867 14.978195 3.8740273 1.2781483 1.406217 15.769236 11.678404 -6.558199 -0.88994586 -4.470945 3.262066 10.353282 -16.275623 -5.3378305 7.27553 -10.890472 0.042761683 -3.2706044 -0.044256374 -15.121236 6.137741 6.119478 -2.0237026 7.97985 10.682371 14.949192 -6.889617 -14.238162 4.1400027 -3.1485662 -8.248458 -4.6023636 -0.8528969 14.875215 11.163034 -15.194049 -0.38078517 5.0277634 14.816966 0.083619095 6.1620502 -6.058276 -4.5811567 8.543737 12.662936 -3.7958434 -4.1991763 -0.9853363 2.7801235 -10.542296 0.5075834 4.6672792 -2.697541 -12.014724 2.2522588 3.0084352 3.0851574 8.6224375 9.866748 2.9526672 -2.3638945 6.6352086 -0.61650664 11.052416 -0.043254636 2.8126624 7.255875 -1.0895586 -1.116333 5.2486753 12.016463 0.3315217 -0.22884177 7.2117515 -0.8433801 6.2539687 7.8144617 0.5439917 -1.785299 -3.9663365 -9.051896 0.10522604 4.9713235 -0.94763315 -2.1707458 5.97141 0.722868 0.3494039 1.6853242 -6.3670344 5.62509 -8.874536 -2.408525 -7.0633874 5.7255135 1.9481653 6.428138 4.6331167 4.391449 2.402297 -6.574686 3.380572 3.9859586 6.8646574 -3.0582004 -8.547392 -9.039293 -4.8020215 4.685032 -0.49861056 -1.7084424 -1.2232924 -2.0142066 -1.8544879 -0.19497631 -6.7039523 -5.395017 2.0709262 2.7690406 -5.1572104 0.5771662 3.1404722 5.0851645 2.695788 -6.337966 0.90089595 2.9414272 -5.7687907 -2.3862689 -4.7965474 -4.9593205 -3.1281044 0.6448939 1.7140661 1.9095201 6.24991 -3.2331073 -0.9602205 -5.797129 0.33550674 7.725278 6.592699 -0.7807736 -0.9001864 1.3858485 2.8272161 -2.7473283 -13.636384 0.81616336 -2.483965 4.7930784 2.8226805 -5.8318243 -5.7515326 -3.9327803 8.448233 5.1568594 7.7881474 -0.7983435 15.796629 1.1513001 -3.6796708 -16.826878 1.8766118 -2.6042233 1.4484676 8.375151	Caseamemebrol A is a diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a cyclic ether, an organic heterotricyclic compound and a secondary alcohol.
65755	-0.6451391 6.521212 -5.419448 -4.5977154 1.1243508 -5.890535 -8.124191 3.1350327 -1.7099198 4.7880588 2.153114 -6.946561 1.1233708 6.837407 0.010509424 -3.6004572 2.1939979 1.8825662 -6.1646786 7.174783 -3.5302687 -3.5928175 -9.08295 -7.4523544 -4.291828 2.4488137 0.3406486 2.850021 -3.4087439 -8.890764 1.0213518 1.5177457 2.798009 9.606179 4.9711237 4.4806576 -0.122426234 1.1317775 0.4213828 1.1188053 -4.548345 1.6390513 4.3016043 6.728015 -7.03274 1.1232665 9.6950655 -5.984215 -3.8945966 -4.037733 8.744672 -0.2964573 6.0599008 4.632598 2.6225207 0.11158005 2.2524126 -1.9680618 -2.4839041 -3.4381006 1.4989985 -9.312883 1.1436896 9.673909 -7.126408 1.4693755 -0.7104318 1.5962272 -5.817384 4.701228 1.0324668 3.3753252 -9.022391 -5.7892923 -5.8717556 -1.6586107 -9.993252 2.0424793 7.590911 6.7028427 -1.6879531 -4.6423306 4.083395 7.4768043 -0.99383533 3.0103807 5.0048265 6.3142533 11.213433 -7.134096 -10.682012 -2.721583 0.78365654 5.6369247 -6.442271 2.9235203 2.323251 -3.423548 -2.9952726 2.23132 3.5585082 -5.9930735 -7.4042535 -2.1739228 3.711016 -3.3075562 -0.21390647 -0.4802712 -4.889492 10.893276 -0.9913188 -1.9038606 -10.581675 -5.9769197 4.4696374 -4.519634 3.640023 4.0235915 4.9689217 8.439453 4.131789 -5.9347115 -7.5680227 0.055428937 9.044461 -7.086372 17.105421 4.891671 1.2079176 6.492174 5.7786446 3.4660378 -12.201197 8.647764 15.257292 -0.6820029 2.2947166 -1.876456 10.519402 7.656584 -0.7808844 0.35468832 2.1590877 4.642729 10.816302 -6.4858665 -5.625395 12.555151 -9.424157 1.0395992 7.623054 -2.383973 -8.237391 0.5893375 -1.8799932 -5.6967125 6.3222175 5.1983175 6.1713943 -10.97888 -6.385879 -0.9690714 -16.110617 -0.13752276 -0.21897814 -11.285749 17.855629 5.7120547 -0.853999 -1.2024678 -1.2291038 -6.6292667 14.55445 0.96917105 3.369198 -2.702984 7.507672 6.00913 -2.735032 5.3418765 4.2348704 -1.7428246 -1.3635668 -5.0396676 5.630377 -2.837399 -3.4850695 4.7852926 -1.8913051 -2.508004 18.523489 -1.223232 1.9877782 -4.609892 -3.4099617 -0.76042503 -2.521546 -0.6864717 2.5390265 -2.4453342 1.7461579 -10.314338 0.6711998 5.3329234 -1.793905 2.8849745 5.307811 -6.0978146 7.356779 2.5860715 6.5197215 4.759531 8.530054 11.48587 5.9934864 9.443054 -3.6619465 2.8720691 -1.5026606 -1.0563697 4.97962 -9.291908 -6.6709304 -2.2135553 -13.187107 -3.028411 5.86821 -5.976255 -3.1927803 -3.7278738 1.4660318 4.8575597 -1.2814538 -4.9855504 1.2213888 4.686141 0.70520926 0.6626105 3.1455548 0.6515985 3.0479898 -9.396365 -6.1588397 -1.8639804 0.8915611 -3.3787203 8.108132 0.69972646 -3.93844 -1.4344293 9.626822 7.1264815 2.4975324 -2.6135235 -4.4319544 3.3702753 8.019958 -6.169212 0.15601426 -9.67726 -0.8715756 -6.0164332 -9.322126 2.0380783 -3.5474377 -2.3572369 1.2184379 6.1370106 5.579965 4.438212 -1.9552491 3.3462293 7.459074 9.64604 10.797079 -5.627721 1.1983161 -2.0932143 -7.6212025 -4.5342073 -2.3647573 -2.2695644 -0.35267922 3.4486098 3.2972248 -2.0597043 2.865466 0.5110219 -0.15595722 -3.0725143 8.538328 -1.7443925 5.6984034 -0.8639112 3.5560951 -11.023603 1.8697362 6.5647926 2.968192 1.8450644	Ceftezole is a first-generation cephalosporin antibiotic having (1,3,4-thiadiazol-2-ylsulfanyl)methyl and [2-(1H-tetrazol-1-yl)acetamido side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles.
124202366	4.895333 11.362926 5.526268 -14.2648 -3.7877297 -15.496561 -6.155917 7.8511157 -12.33582 9.063019 15.268256 -12.360243 4.3039856 -3.5813434 -1.7381364 -10.67036 -0.5977919 4.061583 -16.290047 6.2014265 -14.095445 -11.956276 -7.5231247 -18.02031 -7.1716003 11.18937 11.171426 13.464755 -8.3249235 -14.693395 -3.9777741 -13.095353 -3.6699154 12.343163 14.190769 10.869581 -1.1351318 13.361445 -0.23808078 16.707909 -3.726337 -11.737073 0.12910657 0.6031586 -16.10542 5.187181 -0.35194784 3.367978 -7.5705423 8.08549 16.073084 6.6917367 8.797709 10.934462 7.981734 -5.3345947 6.0668626 0.6717858 -0.99788857 -5.7688723 0.27206406 -12.267441 4.5866714 12.936527 -1.0162945 3.8153567 6.898094 -0.99070495 5.0791564 -6.818456 7.197165 6.4325786 -11.903247 0.6935006 -8.932789 2.6507015 -9.00644 3.718293 1.389096 7.4595256 -11.773337 -6.574685 -0.12740982 11.883023 6.1958747 -6.0506163 -0.3562219 7.6056437 10.598945 -1.9342649 1.4869306 5.6640015 4.3723774 2.7614942 -4.187448 4.066388 0.5812515 -1.2117532 -3.7984293 3.9463425 8.512727 3.86827 -9.8568535 -7.635851 -7.8704915 1.1835413 -4.6526027 1.2504036 2.3139918 11.574709 -9.88005 -4.73274 -16.227362 -2.4967036 1.9544212 -1.0216341 -4.232007 7.42754 8.627324 13.162261 16.458355 -1.1027219 -4.03802 -0.72393316 7.551848 -19.511965 16.439405 20.102478 -4.5136 8.180736 18.140886 -4.2244377 -9.383359 7.1855307 11.280669 -6.88493 0.5868245 -1.4041467 24.390644 0.4609661 -3.267982 -1.9019058 6.4571247 15.080591 17.216393 -21.692322 -1.8368907 12.3520355 -9.276599 0.37664175 0.14053056 -0.47144356 -15.190619 2.9912343 0.20891264 -1.0674281 7.447764 12.418557 17.225233 -3.7002773 -19.823689 8.660256 -2.748774 -13.021708 9.759611 -9.036696 11.420665 10.608456 -9.262145 8.685924 -3.12263 13.459671 0.06569752 1.4284601 -1.6986324 -0.9308363 21.801865 11.332261 -11.250342 -19.492502 10.109075 1.4343723 -11.515483 4.79254 9.917497 4.5864825 -8.776043 0.76437074 7.654148 13.193361 10.621716 20.34974 0.004850805 -6.7843995 -4.0780787 6.626188 7.266422 7.041984 6.5988874 -1.6075217 -6.5968933 -0.48720708 5.0024853 5.9674883 2.020158 -7.1482797 4.638769 -1.4582919 8.238781 2.323818 -0.8362776 1.7294135 6.0721273 -7.637317 6.3625326 -0.31874627 -10.1842375 -7.2354994 9.459258 -1.9042261 -0.81623363 12.243247 -7.3574314 7.1573477 -24.02336 3.219521 -6.9049954 2.2230027 -12.083514 10.33738 1.7242604 5.2045927 -8.376129 -8.653735 9.404038 -2.2663374 13.113991 -5.0310254 -6.484913 -4.310829 3.8337948 -1.3790517 0.1880074 -8.217101 7.040233 0.4165777 -3.750009 -0.13656452 -10.42384 11.322597 16.250698 5.903942 -0.17529088 7.7973566 -1.2321651 -5.3265915 16.939056 -7.152785 -5.2469797 -6.294483 8.573339 -11.763377 -1.9809237 -5.0759425 4.3690767 6.2251267 10.850647 -0.1425669 17.402016 -7.1175056 -6.1764026 -0.41448545 5.963151 8.75923 9.917002 9.374567 0.58631706 0.6855446 1.3157536 -6.3215265 -11.225609 5.87774 -5.81932 1.2918367 15.989644 6.3850856 -0.38680688 -0.4998431 11.924248 4.200211 20.14276 4.0632534 9.848371 -6.744472 0.23034069 -10.372711 1.1812773 3.712777 10.731347 4.973314	11,12-dihydro-(12R)-hydroxyleukotriene C4(2-) is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutathionyl alpha-amino group of 11,12-dihydro-(12R)-hydroxyleukotriene C4; major species at pH 7.3. It is a leukotriene anion and a tricarboxylic acid dianion. It is a conjugate base of an 11,12-dihydro-(12R)-hydroxyleukotriene C4.
25209072	-2.2525573 8.08917 -2.762315 -6.6390967 0.43880504 -10.636644 -7.8778195 7.3368983 -5.1891003 3.1361103 5.583722 -8.921444 1.4749177 5.4680753 2.574265 -4.7903595 3.416128 1.5702542 -11.383311 6.898097 -7.8838606 -3.6271288 -1.7999529 -10.600211 0.3578131 -2.027965 1.3858294 8.154944 -4.698383 -8.344129 -2.1257625 -4.402561 2.9571786 4.6591477 -0.45589644 7.670001 5.6446557 4.638221 -0.22757168 4.3865485 -4.3384147 3.0500836 3.1189382 -3.7692027 -8.294277 -3.0103214 8.307651 -3.1327145 -2.2991433 4.681634 10.909213 1.6632495 3.6514416 5.346756 -2.4984431 -3.2179081 -2.9935021 -7.0696893 -5.605152 -0.8164196 -0.2026054 -2.9675305 1.8116249 4.211906 -3.5330234 5.5026984 0.26744068 1.8567882 -0.36552462 5.080868 0.55477905 4.6964254 -5.9244423 1.279244 -4.478862 -1.8513514 -5.704166 6.045893 6.198797 10.563196 -0.15023628 -5.6712623 2.2882936 4.1604447 -1.3189646 -4.9848747 2.0919254 -1.2229726 10.116785 -2.2649682 -2.1230323 -6.1653814 -0.3750108 3.9130318 -0.3682766 1.9096262 0.34408796 -1.2209291 -10.311457 -0.39742237 -3.1122134 -2.3531792 -7.3183856 -4.2178955 3.6721714 -0.22925203 -0.07016313 -5.1258326 -0.11578565 3.6654482 -2.4497707 -6.4394827 -7.7339706 -1.7130951 5.678774 -4.64225 5.6943874 4.2988505 1.5815339 8.088095 1.9831862 -2.2501972 -7.1622477 -2.7933333 9.111407 -7.6895914 9.35846 9.628949 1.6420114 0.66124 11.001719 1.0845174 -11.253282 6.1356936 9.038303 2.6669128 -3.5373926 -5.908161 6.1087313 6.110665 -2.351162 -0.7067671 -0.6721163 6.8220854 15.061089 -11.160696 -1.8979218 3.8101642 -7.4346237 1.8717191 11.881226 -8.109402 -15.51962 2.7541144 -2.4150517 -0.7887595 5.890918 1.2576435 3.7506385 -9.356808 -5.397292 -1.5184448 -6.9383564 -4.417705 5.943932 -7.3260713 16.06797 5.203679 -6.35168 -4.7541766 -1.9413162 -1.5003219 10.710966 0.39176276 4.085214 -5.7688875 8.892688 3.0797632 -9.7300005 -3.7099607 12.064196 -1.8524435 -7.316704 0.22518471 6.528292 1.773812 -10.281266 5.4653234 -1.5116973 2.7028446 11.406637 -1.0668464 -0.3394353 -4.806366 -7.4165344 -2.601274 4.2091775 1.4884949 -0.11405685 -0.9560601 -3.1980417 -11.4005 0.570837 5.339285 -1.8857241 0.709826 5.2515745 -3.0031784 9.150975 5.737293 0.8553123 7.370471 2.9893346 2.9600492 6.7102084 2.0751085 -7.3310957 2.6487675 0.55674446 -3.9802365 2.0488744 -7.2097225 -10.24605 -2.1139507 -12.490413 2.3621018 6.474765 -0.8835711 -2.2634635 -2.5378466 2.049982 11.499114 -0.5473398 -2.8539124 -1.5818207 0.80864567 -1.8112861 0.32652083 0.7798009 -0.6486441 0.54092324 -5.6758037 -5.68439 -0.16316065 -0.082068846 -5.543685 3.9822752 0.16364902 -9.19033 2.885016 6.569991 9.4727125 4.8182397 -1.8802491 -8.184767 -0.058749534 6.965421 -6.1882873 1.7778845 -7.4011297 -0.62354946 -5.6923637 -7.105167 2.9717531 -6.9850154 -1.6445646 -2.0566258 2.0746415 2.1031806 3.8670344 3.6320019 -2.8268464 3.4380186 12.226155 12.919656 -5.9683194 2.6475194 5.3761487 -2.2581487 -1.7504382 -11.128536 -6.6946306 -5.3153405 7.87473 6.470848 -2.8020203 5.9093404 -0.78463656 5.9887323 -1.5812296 6.7858257 -0.3194678 8.71667 -5.9174724 1.0743483 -8.191345 2.3550124 0.592274 1.9472847 6.6257286	Nygerone A is a member of the class of 4-pyridones that is nigerone B in which the nitrogen of the carboxamide has been acylated by a (3S)-3-carboxybutanoyl group. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid, a member of 4-pyridones and a biaryl. It derives from a nygerone B.
122262	2.2428393 12.669531 -5.9655275 -7.5132065 3.8216095 -6.538494 -21.689726 7.0153904 -7.9179015 2.9954371 10.882119 -12.94857 -4.6044903 16.515911 1.7104595 0.30563962 8.758865 5.0043936 -13.330943 8.271486 -10.731388 3.6654634 -9.372459 -14.48604 0.73628277 -0.19236274 -2.1467905 16.344776 -7.3364615 -5.454204 -0.46365243 -1.0956961 4.9442215 8.46504 0.62613934 3.7268202 6.2288985 6.245464 -1.3617659 -5.4753895 -7.141502 -3.3605928 6.4454384 -3.2796657 -3.4141152 -2.086566 12.568339 -13.092953 0.09122984 0.39650112 7.3146977 -0.036797717 6.86443 0.08549312 -7.1997366 0.77608395 -7.626544 -4.9839973 -10.199095 -2.3760672 3.7043676 -0.49096453 -3.2536578 7.560961 -2.4020162 2.1039183 -4.099095 0.3551212 -1.7772361 6.275631 0.4557268 1.2560344 0.53889275 -2.5114956 -2.6928766 -0.8277745 1.7542568 16.237211 15.185178 14.358927 -0.96485496 -9.444707 3.275119 3.9385364 0.08207463 -5.7623606 3.1142333 0.89389944 18.624615 -8.369616 -4.516159 -10.662766 -3.1622438 0.036386356 -4.988042 8.193311 -10.662018 0.4361242 -11.37813 5.9299073 -4.1043944 -8.633162 -10.929941 -3.6380148 3.6458316 3.8144088 0.8910771 -6.177322 -0.54920673 7.557262 -3.0352871 -5.7894597 -6.0253325 -3.803938 17.473528 -9.309302 0.7410041 4.615786 5.2913384 9.982099 1.9654217 -5.5655613 -11.499158 2.7444687 11.918092 -10.734395 13.31263 11.450701 4.217606 5.4611173 6.806854 -3.042107 -19.335606 10.421331 14.894119 5.6797237 -0.08288108 -4.4092884 3.5252433 7.4227557 -3.4428046 0.07992941 5.777614 6.383908 11.382369 -7.854519 -8.886298 10.612418 -11.15356 2.449612 12.468352 -5.3415985 -9.954838 -1.2227187 -3.7276664 -0.88342285 4.8444033 2.7121696 4.348637 -7.724995 -1.9371727 -4.3842626 -17.943375 -5.96282 3.218947 -11.665003 20.074131 6.794159 -3.439385 -3.629097 -4.411893 -6.320201 12.391138 -5.868489 6.614308 -4.0135827 0.90743816 -1.5178375 -10.958791 2.1701026 12.280365 1.8474739 -5.1371603 -2.1418636 9.812809 -0.33039987 -6.3622394 7.73798 -5.765815 3.473114 20.217812 -5.17585 0.88711286 -2.7024045 -10.516844 -2.6503808 -1.2144046 -4.3949056 -0.49414706 -0.7720007 11.138269 -12.035016 1.9057759 0.93211246 3.351647 8.1256275 2.8985884 -5.373423 7.601586 7.1305246 -0.6287828 8.664076 5.5192485 6.8167033 11.142773 0.8901018 -0.13683179 -3.79137 -9.396286 -0.19858868 11.346478 -20.527758 -11.31687 -12.972132 -11.305335 -2.2917833 7.1499534 -11.546713 3.845398 -3.626577 -0.6040135 7.9522305 6.6364007 -3.22991 -0.5962558 3.6421285 -0.8553258 3.3934765 2.5996335 0.2157595 2.2177022 -16.459732 -11.515249 1.5456545 -6.256092 -3.625092 8.316263 4.470965 -10.888273 2.6504033 12.645058 9.20146 14.315792 -4.1162457 -10.397086 1.0063515 7.454031 -8.350476 -0.78781986 -15.882403 -2.4164166 -1.7701696 -10.182873 11.873872 -11.199761 -2.270685 -9.223068 -2.5172741 3.2773068 9.315869 0.7998343 -3.2206726 -0.30313882 12.074064 22.13893 -10.677451 -0.890892 3.2461352 -10.436852 -3.4726946 -15.065 -9.918181 -8.516775 6.964236 4.107784 -3.872256 5.880514 -3.5220575 2.7710476 -4.682976 0.69383967 1.2431968 13.461192 -8.648128 5.6328297 -7.3478622 2.164377 2.3091166 -1.5825677 4.369234	Piperaquine is an aminoquinoline that is 1,3-di(piperazin-1-yl)propane in which the nitrogen at position 4 of each of the piperazine moieties is replaced by a 7-chloroquinolin-4-yl group. It has a role as an antimalarial. It is a N-arylpiperazine, an organochlorine compound and an aminoquinoline.
91860544	-3.5793328 16.016645 9.568996 -0.13864565 1.7004573 -40.865227 3.984356 -1.1588702 25.334593 7.9085455 -2.4687378 -11.299127 -20.700453 17.032085 10.942338 -5.961075 10.909233 -16.324093 -49.565754 23.245182 -11.187586 -27.906034 -21.880037 -9.817437 -19.412832 5.287972 3.5176897 11.567858 3.5028465 -10.021744 4.286072 -2.5829475 6.45645 17.248615 35.7572 -1.8195815 -10.499448 19.868464 4.123599 -0.725574 -24.149807 6.0403514 -4.7047095 2.7493074 -5.2641397 1.4541206 -2.1349418 14.446432 -1.8456793 42.143665 13.272329 -6.1903152 19.634867 1.119648 29.443237 1.0197048 -8.6008215 18.293032 -7.9693513 -4.0884943 7.4362907 -15.408895 0.28888786 11.27406 -10.6920395 -2.275504 6.8115625 9.093866 -3.1374643 -16.695818 1.1587985 9.656953 -16.131912 9.772741 1.7803695 -13.381076 -31.83405 24.081799 -3.3953886 3.9651272 -14.894235 -14.160369 -9.782211 4.654321 9.604906 -2.3480983 19.513536 5.5758786 14.3964205 -7.7290926 -0.94600874 -2.2345765 -1.6217877 3.584344 -1.7879041 -11.837473 16.125498 7.4827476 0.1866575 -7.157339 18.39481 -1.0939484 -27.340586 -0.3176492 19.654585 9.80321 0.14201573 5.344123 4.073937 6.9245486 -13.446246 13.627009 11.211837 -5.562849 29.71973 -19.345884 -10.01785 8.663105 21.246355 15.985677 20.195917 6.8522425 -25.213314 -7.043355 10.97332 -39.373566 29.915457 15.036948 -25.42266 14.970963 -1.1713579 6.864059 -21.445194 30.646765 43.492382 10.3700695 12.354814 -6.77354 27.685347 26.82292 -18.29729 1.0102471 9.511318 7.331698 44.440403 -12.174671 -16.712696 31.15321 -25.471645 5.7727594 20.066284 8.41281 -18.515118 6.315615 -1.314381 13.933428 36.973488 19.963919 38.156055 -8.280469 -34.875328 2.672874 -15.992363 -0.6713689 11.739895 -4.66711 57.898567 13.359343 -19.245779 -0.77149355 15.531513 21.936977 16.175684 -6.6220717 -6.4052315 3.1369126 23.243668 22.432444 -4.92384 -1.7514405 -22.92288 5.0699677 -19.673111 -0.6595064 2.234012 -8.616901 8.986565 -18.086418 6.490566 -3.0962589 12.26635 10.851041 3.659345 14.701581 1.1069076 16.344606 2.713637 1.7409477 3.589404 4.416003 4.0911427 -1.8816026 11.372353 26.241095 12.11131 -2.1331687 -7.035468 1.2385688 -0.8164807 17.475647 4.57042 -4.533338 -17.095066 -8.581543 -11.538245 15.808207 -3.652025 1.561828 9.942378 -14.656592 -5.758679 -5.2846885 1.0883982 19.340107 -7.2631097 -21.163458 -19.590446 4.487967 11.361628 7.7224636 1.5898905 5.191374 7.6661596 5.1743293 -6.064842 1.6505257 23.965998 -1.2521409 -27.44598 -11.988221 -8.582383 -5.0263314 -1.9478786 -2.8442762 17.834465 6.146673 2.3725257 -14.467693 -4.46986 -4.168378 6.1476173 6.376085 -14.417833 11.071313 15.764844 17.80318 -0.969294 -30.541758 -14.637107 8.172403 -16.15385 -12.775831 6.578348 -1.0427682 4.083234 -9.357057 15.143405 9.339251 18.381294 -2.6368036 2.2169392 2.2294083 0.64888465 0.6205609 31.802063 30.25074 -1.6231453 -14.210225 14.08347 12.355313 3.606183 -7.860635 2.723273 -0.729212 20.18064 -17.881752 -12.75483 -9.63779 24.723143 7.754985 6.61504 -10.183178 34.77518 -1.8000824 9.63164 -27.64315 -3.8146648 -8.256328 16.34866 7.3147717	Alpha-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp is a mannopentaose comprising alpha-D-mannopyranose, beta-D-mannopyranose, beta-D-mannopyranose, alpha-D-mannopyranose and D-mannopyranose resideus joined in sequence by (1->2) glycosidic linkages. It derives from a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-Manp.
11701	-0.06531635 -0.6898266 -0.25853312 -0.40162224 -3.4017336 -2.3304553 1.2362674 1.5816332 -0.21955648 2.5223687 0.2062586 -1.1597699 0.56598794 -0.06724903 -0.14017984 -0.953098 4.7227135 -0.56399125 -3.8755543 1.3981208 -2.0787492 -2.4947317 0.51745814 -4.2347946 -2.0166845 -0.772248 1.5229214 3.720961 -2.5015907 -2.247524 -1.1838169 0.40110952 1.9638585 4.895755 1.0319376 3.3138058 1.3434877 2.0569818 -0.1054485 3.8214664 -1.6518424 1.1936342 0.11468741 -1.5257889 -2.506423 0.6541492 2.1060555 -0.35503876 -1.0179337 2.0395503 1.8902819 1.0018609 1.6723254 1.892316 2.008839 3.4485722 0.55369323 -0.23593213 0.47069025 -1.857826 2.2644475 -3.5054045 2.052306 3.3759382 -1.6778115 -0.15616079 2.1905103 1.027122 1.3087091 0.82964754 0.9091723 2.3965642 -3.629603 1.2880068 -0.009922206 -1.010467 -2.013991 0.1690386 1.7048161 0.91025376 -1.1975201 -1.0501689 -0.020912053 2.1639917 1.7940099 -2.0111697 -0.30158556 2.4638565 1.6602627 -0.23949462 -0.86950195 -0.31417865 1.1228176 2.7279816 -0.3656966 1.3823458 1.4025316 0.21754272 -0.007825106 0.382016 1.1546148 0.14301759 -0.26227093 -0.9302951 -1.2064523 -0.2817642 -2.9802182 1.8573593 0.9422109 3.1723645 -1.3585467 -1.2136844 -3.5017498 -2.4480793 -1.5007161 -0.20014416 0.44690365 1.602119 0.23467246 1.9355583 -0.25564948 0.20159703 -0.35401556 -1.722647 -1.205486 -1.4153107 2.737001 2.6666439 -1.099145 3.2438498 1.6264098 -0.6255603 -3.1831462 1.0263495 2.0122716 0.54218364 -0.121264055 2.1328404 5.922577 0.8124169 -3.3323157 -0.94159824 0.14816882 2.5379202 4.1964145 -6.161574 -2.6716132 2.335814 -1.9001963 1.413891 0.074234545 -2.8788998 -3.699536 2.0903847 -0.10940552 1.3309435 2.0173686 2.1675246 3.7617722 -0.49565515 -3.0634222 0.98082125 -1.6078026 -1.9805303 -1.9000076 -1.0389571 5.504118 3.6663663 -2.3554397 -0.25379422 1.8517476 2.6882002 1.6255121 1.0555546 0.554344 -1.441042 5.2951846 4.4085784 -2.2814755 -0.55690885 2.9912906 -2.6662042 -2.6454792 1.3260503 1.5990173 0.45254713 -2.4556966 1.0329739 0.61624676 0.8508866 3.0763423 1.7342871 1.9926685 -1.2931312 1.2041622 2.2442849 2.2007222 -0.42238364 0.9739561 -0.15567937 -3.1933906 -0.32309312 1.0940511 2.3397262 -2.9540725 -0.47685045 1.1748935 -0.22002959 1.7217052 1.1591228 2.2309313 1.5061604 0.12934479 -0.30158854 3.283877 0.79589593 -3.0504792 -0.46728456 3.3192508 1.0339724 0.039841607 0.758077 -2.2239368 2.269176 -4.2360177 -1.3976877 -0.82823277 3.0888774 -0.32692242 0.20909527 2.0740767 2.3128948 -1.7834175 -0.46812338 -0.033303708 1.1836506 1.5159624 -0.03878957 -1.6706792 -1.536895 0.757097 1.5109255 -0.3170717 0.08092445 0.5678551 -1.3079942 0.4076772 -0.1869366 -2.633954 -0.7424756 3.1272314 2.6193473 -0.157879 1.342685 -1.7974564 -0.4068677 1.6749892 -1.5699965 0.2787983 -0.013507336 -0.005728692 -0.9433229 -1.0465741 -1.463251 -0.81307226 -0.19115868 2.2901425 -0.8917228 1.6186266 -1.2696644 -0.5567456 0.4647489 2.1469977 2.6127086 2.1260624 -0.81128275 -3.313798 -0.068824396 -2.085073 -0.67935723 -3.9432812 0.7251014 -1.2869893 -1.0718466 1.3281922 -1.7851735 -0.242035 -0.6440788 2.6735246 1.3138863 5.0621605 -1.7679884 3.9320126 -2.350781 -1.5704206 -4.3717904 0.15030245 2.4027517 3.555729 1.4231758	2,2-dimethylsuccinic acid is an alpha,omega-dicarboxylic acid that is succinic acid substituted by two methyl groups at positions 2 and 2 respectively. It derives from a succinic acid.
16722832	0.01732871 8.274024 -6.393046 -8.046666 1.7743375 -6.3198285 -12.6129 7.764003 -5.7594447 4.969739 12.092487 -8.91802 0.30590498 14.587505 5.7792864 -5.4196215 8.405147 1.1037463 -12.591483 6.8578377 -10.840872 0.21116391 -4.8894663 -10.83147 -2.526722 -3.4503937 2.5729458 14.128989 -7.2862573 -6.1115794 0.869782 1.2571651 3.6775546 11.792411 1.2748091 8.280529 7.068274 3.7929924 -0.21763349 -3.8853283 -2.7986896 2.919688 3.5677686 -3.9107902 -4.8928065 -3.3821359 14.606563 -9.196959 -1.3065771 7.241141 8.785479 1.2106119 7.0510535 2.636755 -2.8888025 2.1267283 -4.001327 -3.1829388 -9.130001 -3.3077219 7.4723372 -0.39338976 0.28368413 3.4535956 -5.1773114 2.204838 0.0099387765 2.6664605 -0.81387305 4.2711735 -0.1336056 1.3705868 -6.2292304 0.98121595 -3.168453 1.8032541 -6.818959 9.951541 13.575516 11.964666 -0.44842342 -5.0429482 2.6579506 6.638347 -1.0934122 -5.0253325 0.773796 -1.8919854 14.89912 -7.1466527 -5.3001018 -9.733784 -2.3556175 3.8779485 -0.74106157 7.4771943 1.8171083 0.14414778 -8.484467 6.130849 -5.517904 -6.8111663 -8.072192 -0.3402021 4.7838697 0.20018503 -2.6822143 -6.408571 1.2082552 9.166265 -11.401972 -5.0048065 -6.3842316 -6.996208 9.635072 -6.3767266 4.2455 5.1924624 2.2870512 12.730081 2.5875182 -4.29705 -6.9010077 -2.430252 12.877738 -9.635013 15.326341 7.6601467 0.53079605 8.092874 8.11114 -0.9115437 -14.658396 8.038733 8.762152 2.1414769 -1.3815806 -5.6402526 5.310085 9.833624 -5.2128983 -4.747331 2.207819 6.285667 13.651204 -9.71207 -9.081331 9.488002 -12.154761 1.0316933 12.040979 -8.666244 -12.976851 3.0515134 -4.0506396 -4.037831 1.4713024 1.6236943 3.90612 -9.742714 -0.29966003 -3.0331993 -16.36951 -3.1247466 4.1201158 -7.7343183 14.880119 8.234951 -6.1754017 -6.9365134 0.2086313 -4.195899 10.729083 -3.4806178 5.7070646 -5.0118594 5.9928355 4.915385 -7.941276 2.705519 12.043993 1.115229 -2.8250988 1.1395508 6.808639 1.0866067 -6.568852 6.5932117 -3.0255294 2.3778899 14.530142 -4.587008 1.1160485 -4.330117 -3.9437037 -3.3392382 -1.1947476 -4.87797 2.1211529 -0.43984765 5.982501 -13.913173 2.8191066 3.8388064 -1.3398917 9.068272 1.3823596 -4.3955965 10.1707 7.394574 -0.67569625 10.898639 2.6670086 9.2867985 8.154645 4.8667135 -0.3310768 3.2215486 -6.258699 0.32114154 7.3422 -17.111156 -13.001654 -6.9624567 -9.928955 -2.0670383 9.58817 -6.687214 4.108988 -2.0838754 -3.2694466 12.704509 3.0805323 -5.225264 -0.3290685 3.5167577 -2.3834918 2.5899134 3.8186955 -1.7729006 2.6782439 -8.6292515 -6.4026055 -2.926046 -4.9975753 -0.49107954 8.304893 -0.17517653 -8.63723 3.1331506 5.1930466 12.431793 15.15124 -0.7255358 -12.601889 1.0369596 5.6228676 -5.810431 2.127242 -10.15311 -2.490449 -0.70430934 -8.589564 7.3602266 -10.241077 -2.072561 -4.140802 3.565068 2.6695704 8.58605 2.8610926 -2.5541906 2.1318567 10.790894 17.50647 -13.692636 1.1501261 6.0677085 -0.02868092 -0.8159883 -14.859748 -7.9043293 -8.018419 11.944494 8.754251 -5.5737867 3.6078315 -2.3381753 6.9735823 -3.2100556 5.682419 -2.5786698 14.010521 -7.731218 0.25022382 -10.532818 0.6814306 6.339776 -2.012633 3.0071244	TG101209 is a member of the class of pyrimidines that is 5-methylpyrimidine-2,4-diamine in which the amino group at position 2 is substituted by a p-(4-methylpiperazin-1-yl)phenyl group, while that at position 4 is substituted by a m-(tert-butylsulfamoyl)phenyl group. A Janus kinase 2 (JAK2) inhibitor. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a sulfonamide, a member of pyrimidines, a N-alkylpiperazine, a N-arylpiperazine and a secondary amino compound.
441259	-1.2817647 8.552519 -0.2600147 -1.4464341 -2.4317193 -14.890028 -5.7329264 -1.6005335 5.090748 4.970772 2.9680088 -7.7253804 -4.083503 13.444332 6.738539 1.0028937 10.982766 -3.0012846 -19.731857 12.374219 -6.4982595 -11.084383 -7.5652885 -9.133631 -7.4803796 2.684107 0.7514781 11.902146 -0.68227655 -3.4167325 2.122982 -2.2902 4.0598435 10.730887 13.145616 0.9319881 -3.7746284 8.942576 0.40954664 -0.7609931 -8.44514 1.9206402 0.39643723 -2.3338332 1.7746571 -5.566113 1.8529147 0.32683605 1.224002 17.178633 8.129039 -4.3195953 8.439393 3.1662006 8.3974 3.767247 -5.665888 4.723558 -3.5296922 -1.7150466 -1.2928619 -6.9999866 -4.028567 9.504436 -1.8866663 -3.973458 2.7121642 5.634863 0.7265484 -4.7124586 2.3943708 5.887025 -6.7041173 1.3071029 1.1347929 -8.294789 -17.064186 16.805677 6.6232753 8.473789 -5.0046325 -7.5415874 -1.9653895 5.7915993 5.946316 -4.6498003 3.28717 -1.8809177 14.5087385 -7.4549174 -1.0883654 -0.48499787 -0.44402367 2.978822 -1.7888756 -0.57686853 2.8671236 1.4263977 -2.1618135 -3.6318781 7.374619 -8.554659 -14.72454 -2.547438 10.8496895 4.2737617 -1.3080947 -5.4500265 0.79051805 5.4911838 -5.9300156 0.87504864 -0.79570436 -1.0239376 14.078282 -10.115285 -2.7927508 1.9059285 9.558606 8.52308 8.97859 3.0654848 -11.396065 -4.7900553 11.49531 -19.777908 15.685758 6.1422563 -10.058713 7.761434 2.734159 0.293904 -14.15676 10.178349 21.00522 7.8841405 3.9081545 -2.2358515 13.480166 14.766283 -8.868034 -2.5469642 1.461675 6.3612185 17.49488 -8.763026 -7.13641 11.154359 -12.469419 3.9806826 7.129786 1.737264 -15.535053 3.8881764 -1.7662774 4.1907225 15.148109 7.849995 13.319687 -8.992601 -15.03684 2.606741 -6.609279 -4.0314097 5.898736 -3.9328656 23.045565 8.678201 -8.716635 -1.8440044 1.4361228 8.084679 7.682097 -3.5473394 -0.3160631 -0.39323902 7.852263 10.735932 -3.3093505 3.2270164 -3.1751394 0.3433272 -12.157413 -2.5401483 6.9280705 -7.2390556 -4.6907897 -2.5923674 2.9395206 2.417406 8.73011 3.9796493 3.1413817 2.96339 -4.8951316 5.2202525 6.9051323 -1.373485 2.837447 1.4774344 2.746577 -5.237873 6.8933635 10.945657 2.0445375 -1.1501479 -1.3625741 -0.8941961 0.87526846 7.395004 1.2963462 2.6675935 -2.9322934 -6.5350895 1.9777671 4.7415557 -1.9732518 -1.0580559 1.5378247 -5.5329294 3.784857 -5.343104 -2.942995 5.9571786 -9.466298 -8.213071 -2.8724968 0.06730571 1.6431454 -1.3284125 4.269847 5.0921807 5.020636 -2.6241117 -1.7876205 1.9394169 7.603766 1.8214475 -9.422129 -5.8569427 -1.0477346 -7.1455154 -4.8992515 -0.8183038 3.948171 -1.4347064 2.8542385 -3.7093558 -2.8921883 -0.7107117 5.824433 6.743974 -3.2457697 3.5855682 3.6549077 6.023327 4.864212 -16.19807 -3.402903 -1.1112213 -7.220663 -6.8189483 -3.269138 -0.81789345 -7.7924786 -3.588037 4.453824 2.5553162 8.125264 2.2352972 -0.6391585 -2.5558643 0.15882464 9.444807 13.270637 3.5401263 1.9167649 -0.6828783 3.1043532 -0.92601913 -11.743219 -5.875472 -4.6310396 3.6747828 10.134535 -10.698311 -4.0686636 -4.3444586 13.126119 1.964837 2.1940644 -3.706875 18.442078 -0.0018378496 3.7493894 -12.538814 3.9846153 -7.2639227 5.313156 7.9827456	Deacetylipecoside is an isoquinoline alkaloid consisting of beta-D-glucose having a (2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl group attached at the anomeric centre. It is an isoquinoline alkaloid, a beta-D-glucoside and a methyl ester. It is a conjugate base of a deacetylipecoside(1+).
21604111	6.9987903 12.841504 2.1378062 -3.5667453 -7.4086404 -24.533985 -4.6113377 -3.003242 17.040745 15.7460785 11.225361 -14.51888 -14.703413 26.56386 11.169116 -0.7748927 25.52915 -12.248618 -36.487244 19.308426 -10.7327175 -31.966206 -23.869825 -1.9768499 -22.932436 6.645623 0.1523089 26.15057 1.7542928 -15.478871 6.6658354 1.4593923 -0.14927593 17.331244 35.60922 -1.438591 -6.3454676 17.438938 -6.140475 -0.26711914 -22.25218 10.472043 20.163889 -2.7326872 -5.4829283 -1.932428 0.70567805 4.947188 -6.688127 26.749722 16.422876 -14.017826 15.498732 0.1639131 18.078514 15.389738 -6.3056984 23.025164 -5.874005 -1.0998788 15.666086 -18.45074 -5.3070745 26.630093 -13.565954 -5.899173 6.986754 9.365276 3.0190868 -15.576968 -8.1659975 4.6336336 -20.373882 2.1869695 8.2492 -12.411997 -17.873 28.632963 4.4364233 10.8221245 -15.3895645 -10.962999 -5.102272 14.515 8.774038 -10.079402 11.435353 -6.415974 21.749075 -8.349206 5.066858 -2.9004452 -7.4282155 6.04552 -3.4306605 2.6985588 7.005651 6.8754616 -8.626476 -9.757008 11.673828 -16.915194 -20.841291 1.9059124 17.585476 14.229871 -10.488972 -14.140614 -3.5389469 16.177212 -19.135372 15.226652 8.848302 -3.859088 26.797865 -17.052513 -4.1439614 2.8408394 19.603146 19.3609 14.2315645 10.427769 -16.748178 -7.7061 19.950703 -37.71215 28.82282 12.010351 -19.207596 17.158854 -1.112088 5.4927363 -26.58032 18.486311 34.26003 11.9646015 10.942676 -1.247235 28.465443 25.08395 -16.111109 0.91585726 6.8937907 9.692328 23.21358 -16.570793 -18.735811 22.818956 -17.450605 1.6923767 0.6901686 2.2247183 -16.88569 6.5803285 8.863077 5.7705545 24.811184 16.551817 30.297125 -10.445292 -24.951311 4.9966507 -14.784681 -3.2679937 -11.456208 -0.8529077 41.708523 10.84296 -19.09581 -7.333254 12.994388 20.363342 6.880719 -1.7246642 -7.073067 -1.4642069 9.187937 19.879375 -6.3224454 1.6637034 -19.535982 7.9087753 -21.643839 -0.73917496 8.935305 -4.020952 -4.292078 -7.4162416 5.474714 -0.7556288 17.732225 11.970069 9.243536 -1.5081841 7.586094 8.716377 12.510787 -1.9050841 5.5876718 6.0926485 4.819294 4.529833 13.498401 26.784359 11.490514 6.5319686 6.616075 -0.12188782 4.4064755 16.699383 3.5680733 -5.1825347 -19.41861 -14.587537 -0.53376377 9.321626 1.3450307 -4.4451904 5.736359 -1.9713689 5.390429 -8.81612 -8.104122 8.384488 -2.2724543 -23.988083 -14.520762 7.21005 8.213097 14.247609 -1.5253762 3.4680207 9.806457 -3.7672186 0.8520526 5.8871756 15.826914 -1.1192428 -18.588997 -22.425415 -11.602481 -2.1524956 -8.863585 2.15334 0.13228667 -0.46986842 -0.0010968 2.1734426 -8.435759 -11.428698 4.878984 5.3963585 -10.377925 7.530793 8.86644 21.846231 6.674061 -22.623272 -1.9369748 4.4288096 -21.118887 -2.5199902 -5.927152 -1.9354843 -4.177807 -12.20936 12.011301 3.4439268 17.302963 -5.266332 1.6638082 -1.2362704 -4.692687 16.372597 24.52416 12.826989 -4.358924 -3.1511362 2.9569726 -1.514734 -14.221913 -8.90221 1.0925997 1.6730274 8.221407 -17.326862 -22.971294 -5.3684063 24.990856 9.923947 11.362981 -8.695653 36.510696 5.1196494 -3.2173493 -31.32812 -1.8436171 -11.037639 11.914353 12.47837	Salzmannianoside A is a triterpenoid saponin that consists of gypsogenin attached to a alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl] residue at position 3 via a glycosidic linkage. Isolated from Serjania salzmanniana, it exhibits antifungal and molluscicidal activities. It has a role as a molluscicide, an antifungal agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a trisaccharide derivative and a monocarboxylic acid. It derives from a gypsogenin.
11966200	4.451885 22.160246 3.4278 -6.3517146 7.6697454 -26.384815 -5.165869 15.250411 4.269034 13.017889 15.272847 -13.523362 -1.4199129 10.80584 7.6740484 -8.020737 8.1981125 -1.1504726 -35.260307 16.201635 -20.296366 -16.98124 -19.201591 -16.395283 -16.021025 5.3494525 3.2689242 19.008327 -7.3410697 -14.874797 -1.3823246 0.90430635 4.7573915 15.222964 16.894726 8.826539 5.8673515 18.083797 -0.13284211 1.8815597 -14.408375 4.5298543 -3.7371 -8.923063 -18.797504 -1.7368037 10.58534 -1.87099 -2.56089 9.887485 21.90743 -0.48241472 12.290018 10.53363 16.410763 -4.6906247 1.2152182 -2.519557 -11.075535 -12.623006 4.742209 -10.398077 10.792697 15.592762 -6.096548 0.022604048 4.7927547 0.7225402 4.6035337 6.187631 0.6669104 9.922021 -20.908335 9.743585 -0.9464856 2.3808427 -19.24079 11.074496 6.145214 9.020582 -5.9331927 -10.366255 -0.31407052 7.5221705 -0.06266779 -3.6243234 13.034069 5.0816836 17.989374 -9.572171 -5.6827602 -6.221978 7.0295763 4.8668404 -5.0347066 0.25827655 13.777804 -3.2523997 2.8862634 2.0741842 7.9032984 7.484088 -12.862878 -3.4131165 0.8505419 -2.5002978 1.3727779 -2.9700596 7.4232745 21.436304 -16.871517 -7.7417054 -13.005665 -2.8590026 15.733355 -4.349782 -1.2040923 2.0856295 11.434324 13.431263 15.488979 -2.1308422 -26.680748 -0.5881135 13.918455 -22.557922 28.843475 15.560107 -3.3195126 19.44869 13.919343 1.885781 -19.350039 19.99705 27.982895 2.6592646 5.6974792 -1.9561838 24.397608 17.406038 -1.5816649 -5.3512106 4.2666965 16.991926 30.50135 -23.872877 -6.491747 24.911402 -24.434488 5.275457 20.684294 -2.0492475 -26.35863 4.2408895 -7.4615426 6.1235666 20.445612 19.178373 23.159456 -14.980055 -13.76131 0.16859932 -23.597124 -9.464296 9.283009 -12.059293 34.07099 12.093208 -16.220648 -4.547584 6.350543 9.259754 15.404221 -7.2921023 3.849982 -8.497145 24.33979 8.114925 -4.0121455 -2.7072546 4.710603 -2.1962192 -8.495056 -2.4219136 16.190548 2.2349737 -3.9173462 -3.2712677 0.43535447 -2.7401838 17.861853 8.311044 3.8652759 -6.5291886 -7.063989 6.0730968 3.7458482 -3.7741044 -4.1925178 -2.5991368 -7.689149 -14.27082 12.326313 16.473583 3.2877977 4.34926 1.9077034 -3.9719021 13.722989 14.356999 4.3930893 7.3057036 0.42766398 5.0014815 3.5916104 12.954501 -6.9042263 10.059958 11.893602 -2.2349098 -1.7267091 -12.594287 -10.093847 5.9016705 -17.411444 -9.958525 -2.516432 1.5708919 2.421587 -3.796156 0.3827292 15.669028 -5.5742807 -5.432292 -2.6761985 1.8220096 15.277239 -3.9730692 -3.0391352 -6.084968 6.2542396 -0.645705 -2.8901331 -4.7524643 11.068119 -4.102125 2.2830253 -9.111598 -4.629809 -0.66149426 13.5036335 10.500142 7.4042406 -0.88091236 -4.9353695 8.390072 4.323599 -21.601854 -4.593542 -4.3528347 -4.278886 -9.690187 -6.594727 -1.2059361 3.744043 -5.247567 6.7727637 3.8261063 7.351292 -4.786577 1.2583679 5.6751666 13.491146 -0.3577496 26.966608 3.6772583 -2.7529187 -11.716717 -0.75196725 2.60342 -0.047773182 -10.309945 -10.316082 3.3821049 12.664031 -11.272478 2.589046 -7.022737 10.492133 -6.3242106 14.026764 -3.9330769 17.306067 -6.588516 3.5631008 -17.672796 -2.837864 8.890039 6.8734617 8.966287	Phenoxyacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenoxyacetic acid. It derives from a phenoxyacetic acid.
44559659	7.4531984 5.605238 -1.3451716 -2.472049 -7.2383056 -2.9607332 -4.0728354 -2.066877 4.2908583 10.752961 12.87634 -9.986835 -4.202799 15.448801 4.2370725 0.28274646 18.705067 -3.2810292 -12.632336 5.8999376 -4.20817 -17.00476 -10.193739 2.849165 -11.1160345 4.0153503 -1.0575079 17.743353 -0.77775276 -10.5125065 3.5513384 2.9566004 -2.7081661 8.665339 15.274139 -0.17221384 -2.0409503 6.3845406 -6.215458 0.32728875 -8.926286 7.010105 19.193096 -5.983007 -3.875104 -0.70787925 0.80849296 -0.56489396 -3.5847962 5.4355865 7.6600657 -8.89478 5.1410065 0.9177265 2.795782 13.441467 -2.3046036 12.0426 -1.8702749 -0.40796494 10.995081 -9.268617 -4.0894327 19.363379 -6.925373 -5.6387467 4.4060836 6.2022276 3.4641616 -5.767741 -8.408371 -0.71916604 -11.970101 -2.7878141 6.978063 -5.701619 0.88715637 14.339212 5.4298353 6.702708 -4.9588833 -3.1635144 -0.9476016 10.96269 3.066701 -6.353708 3.8353157 -7.5942893 14.405215 -4.022057 6.346911 -1.4691931 -6.941316 4.4958806 -1.4206036 8.593628 -0.3120246 5.667583 -7.632663 -5.314343 2.274414 -14.783702 -7.894405 2.8298788 7.7963614 8.703425 -9.552009 -13.177579 -5.837236 12.410476 -11.174262 8.118659 4.0892267 -2.9230876 10.917353 -8.096487 0.73385763 -2.90633 7.2378483 11.480071 3.300139 6.810993 -5.839497 -4.1610937 13.335129 -13.960512 13.124384 3.1928737 -4.5182366 10.145817 -0.11045377 2.5027523 -14.786773 3.6474175 12.063033 6.439323 5.3641295 3.5398333 15.015013 10.919495 -7.9294066 -0.62059486 1.6836103 6.7232385 2.0668426 -9.278847 -11.087715 7.378649 -4.732703 -1.7313844 -8.205241 -1.0565748 -10.271749 4.043589 8.536657 -2.5746064 7.543224 6.1203365 10.64105 -6.255724 -6.095301 3.7739003 -8.336898 -2.916886 -15.884797 0.9970705 14.055977 4.546071 -10.044868 -6.4605055 3.4232588 9.149218 0.15659943 1.0581803 -4.9300413 -4.4145923 -1.4152248 10.354331 -2.4178424 3.7059588 -8.31789 4.572776 -11.446525 1.119101 6.770589 -0.49250823 -8.09865 2.9909227 2.4965174 0.62645435 10.478158 6.5015826 6.407622 -9.422469 7.2371855 1.8379021 10.687969 -3.0466995 2.483415 4.1998057 3.1691892 5.6165895 6.2676225 12.530438 4.398506 5.9126534 9.074025 -1.1011962 4.5943837 7.2319245 2.2457128 -1.9324948 -8.80613 -9.617842 5.451778 1.4028946 0.6937944 -4.098666 2.185854 4.933239 6.934009 -7.095772 -7.859114 -0.80951816 -0.80594015 -13.471931 -4.1356115 3.5053818 1.8981748 9.157818 -1.8160349 1.2895688 4.9323387 -4.9767923 1.6764205 4.6235986 4.7252917 -1.1522648 -4.8614545 -15.7258415 -6.866137 0.7444827 -8.987638 3.2577155 -8.775087 -4.3244863 -1.4308615 9.4989395 -5.5887036 -8.3945 3.575141 1.3889682 -4.431703 2.1046157 1.0877409 12.388752 6.9791384 -6.4075885 3.812969 -0.96623755 -12.216817 2.3910348 -9.428598 0.012606615 -6.434863 -6.6253376 4.3484926 -1.9816768 7.799698 -4.543122 1.4377365 -1.9420655 -4.356176 14.366128 8.991027 -0.33471212 -3.699069 2.7198548 -4.1732907 -7.707997 -15.160851 -4.893271 0.22361635 1.3211548 -1.0751674 -8.360804 -16.191507 0.7966779 13.9408655 6.141583 6.697402 -4.944797 17.635708 6.1589646 -7.978325 -17.674442 1.2590853 -5.023567 3.1579573 8.929186	Wilforic acid C is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium doianum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone, a hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a hydride of a friedelane.
6992098	0.06713049 1.6986078 1.0167627 -4.153085 0.16154198 -5.0942903 -1.0583196 2.8165135 -2.5916076 2.7240965 3.8086753 -4.4603877 0.58600783 -4.121488 -1.9074502 -3.6052017 -2.6695328 -0.25276852 -3.6007338 0.94238186 -5.1059365 -3.812988 -3.282765 -5.6068554 -0.47453788 3.3300846 2.723566 1.8074328 -1.6820304 -3.9969065 -1.1447445 -4.0472884 -0.21057203 3.7152765 2.4077716 1.9452057 -1.3504447 3.5439365 1.2279052 5.670001 -3.10441 -3.3815815 -1.0004601 -0.35504505 -4.2525787 0.99168324 -0.38480923 1.062233 -2.8098063 3.1033483 4.460438 0.736801 1.8834817 2.4476037 2.4578993 -1.1717738 2.4899616 -0.7440069 -1.3686891 -0.9133072 0.58265686 -1.0920323 2.1051273 1.3425988 -1.756143 2.0231016 2.1458623 0.27589786 0.27198577 0.18445286 1.2567694 2.3963718 -3.8126945 -0.16436422 -2.7073858 -0.43381944 -2.1932292 -0.76929927 0.08122153 3.6676414 -3.683596 -3.6782105 -2.2910428 2.6255615 2.3867085 -2.444726 0.36917478 3.1959531 0.8922308 1.5742377 -0.94694275 2.036662 -0.85499364 1.8811476 -2.4782772 0.28406957 0.45746604 -1.3841324 -1.4725031 0.62281287 2.2905653 1.438558 -2.5716166 -1.4997772 -1.0314428 -1.0932773 0.2368775 -1.0946956 -0.13584995 3.01798 -2.258636 -1.5404323 -2.8010573 1.0586044 3.4148507 -1.1933011 1.9052637 0.7537893 1.8906047 2.88776 3.3864906 -0.86912525 -3.2690969 -0.88845974 -0.23264375 -3.7936866 4.373534 4.682056 0.2969565 0.9273069 5.3145857 -0.8779212 -2.7964027 2.547299 1.9618521 -0.5646446 0.048210174 -0.48518366 6.5999603 -0.42618316 -0.30040312 -1.7162893 1.8450776 4.503156 4.4834714 -4.1463017 -0.13706973 3.8891964 -2.4725547 0.7487387 0.8363588 1.2775943 -2.4252756 -0.24841464 0.4107663 -0.058282167 4.6266303 1.9550999 2.8460333 -0.61919117 -4.671253 0.4020015 -0.83580863 -3.8947387 2.5676014 -4.4578543 4.1257315 2.288062 -4.209017 1.5901107 -1.1601443 2.5978441 0.6004052 -0.74865896 1.321771 -1.9619107 4.8046665 3.0703459 -3.25101 -6.938736 4.0496836 -0.07270251 -2.5865517 1.0390344 2.056949 0.53069675 -2.3542676 0.042267837 2.5169578 3.1621592 4.283989 5.589701 -0.47880912 -0.9454164 -4.5689616 1.5879855 1.327942 2.010776 1.8498536 -0.3937466 -4.386797 -1.3456914 1.0877862 3.2102227 -0.9695325 -1.8158473 2.3415618 1.5323179 1.7704766 2.819611 -0.7323671 0.25987247 0.06529933 -1.6241704 2.1054153 0.69509697 -3.7068627 -0.70252985 2.0446124 0.5261314 0.7740768 2.6000073 -2.5211189 1.6925061 -5.6573086 0.10373621 -1.4727898 -0.38371766 -3.5877929 3.1836054 -1.8537884 2.385296 -4.277091 -1.812817 2.5386174 0.55686975 3.7913597 -0.9596771 0.72411084 0.9962814 3.037125 1.2561965 -0.85038245 -1.0809536 0.89309806 -2.4637241 -0.11862963 0.6442408 -2.7209547 2.3857214 4.7153277 0.85408634 -0.2574736 3.0313497 -1.5983759 0.9822006 3.2390788 -4.727948 1.7125244 -1.4278865 1.3164265 -3.1615055 0.548795 -1.0549915 1.6532308 1.357215 2.4471698 2.1823418 5.173184 -1.4152942 -2.5307677 0.75954866 3.177606 2.5866942 3.3183193 -0.91509515 0.6279345 -0.35074243 -1.2612909 -1.483546 -2.0149045 -1.1668437 -2.0742552 -1.2235503 4.036564 -0.1779364 -0.1627104 0.8037586 2.0222857 -1.2673115 6.7373266 0.19882008 1.515615 -1.4009845 -0.06775525 -3.9216235 1.022668 0.7032546 3.6438546 2.2458446	L-citrulline zwitterion is zwitterionic form of L-citrulline having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite, an Escherichia coli metabolite, a plant metabolite and a Daphnia magna metabolite. It is a tautomer of a L-citrulline.
14135862	0.0153059065 1.426082 -0.6137117 -2.9682937 -0.70859355 -2.4420178 -0.6940593 2.617899 -2.8436708 2.311096 2.5285716 -5.0306263 0.535115 0.56688094 -0.7975197 -1.8790265 -0.13917142 1.3276238 -4.6196966 -0.17709808 -3.08244 -1.6150093 -1.0931066 -5.1357346 -1.9744534 2.3749392 0.5860953 5.7929025 -2.405986 -2.5838227 0.60224223 -2.3895876 -1.3577485 3.3267274 5.103155 3.7304285 -1.9453523 4.7852783 -2.1519759 2.9161308 0.121208906 -4.4944897 -0.5911017 -1.3586829 -5.305331 0.39792758 0.22599527 0.8929082 -0.00380449 3.260046 3.170558 1.0335681 3.0117269 1.9778371 1.4192848 -2.7772279 0.24909686 -1.1036074 -0.19702007 -2.0023274 -1.348233 -4.86154 1.3028104 6.215525 1.1912812 1.1083239 0.96196663 0.79442453 1.6764369 -2.5223017 0.08209829 0.980049 -3.2208712 1.8436201 -1.3135282 0.038996205 -1.2613919 2.9559352 1.3738647 2.1727667 -3.2776074 0.15704504 0.036497712 3.4785788 0.75838894 -1.1185677 1.3698716 0.32366946 5.560196 -2.8299954 -0.03074488 2.8826063 2.540565 -0.86604196 -0.4421618 0.31543538 -0.28535536 0.61079 1.4429432 2.6049454 1.9875907 1.6180643 -2.1406946 -0.36828327 -3.1304305 1.9205917 -0.4818725 0.85558665 1.4836581 3.3271294 -3.0694513 0.46124855 -5.086053 -0.8736859 -0.49493605 -0.58059865 -0.11820925 2.4556599 2.021307 5.1901865 4.5916185 2.7163236 -1.5831017 0.5128731 0.7711355 -7.1767845 4.0244317 5.224907 -0.45525908 1.6851722 6.53054 -3.3645115 -2.7441566 1.4948708 1.780768 -1.9747031 1.6494488 1.4841877 6.6646914 0.33534324 -3.4608364 0.18689701 -0.35102314 2.9018483 3.833642 -6.862167 -2.214203 4.0661407 -4.3070703 -0.4213062 0.38416407 -1.2901416 -4.791443 1.9685681 -1.0178488 -0.10371331 1.4996789 3.48563 5.896506 -0.81137764 -3.9997916 2.352741 -1.801899 -3.9267595 2.558157 0.29457885 1.7127618 4.218871 -2.137695 1.686017 0.68680274 4.760925 -1.0732862 0.80100524 -1.715851 -1.8628383 4.9443617 2.5669599 -6.094011 -6.792732 1.3101931 0.54362315 -1.6174358 0.82760954 3.294424 1.8530656 -1.5070378 1.1292963 2.063068 4.328376 1.4100465 5.972448 -0.9041363 -1.3118976 0.029920146 0.4183421 1.0562246 3.191842 2.5457652 1.2721251 -2.7052407 -0.089663625 1.7687724 2.015434 0.48319706 -2.482095 1.0070771 0.2633774 1.0517356 0.08283275 -1.356978 -0.5200446 1.2418926 -4.3860054 -0.40729916 -1.594867 -1.7288752 -0.35379377 3.1470602 -1.7845888 -2.066664 2.3902836 -2.407362 1.7707658 -7.450365 1.4984308 -2.135388 0.38185066 -3.7874014 3.6117535 0.2461538 0.9819739 -2.6479537 -1.8839067 1.6766317 -0.46248123 3.960995 -1.1296935 -1.476139 -0.510889 -2.4638984 -0.01129441 2.0797439 -1.1771704 1.3245755 2.02512 -0.10704892 -0.44401577 -2.4408493 3.1442227 2.8100376 -0.44636747 -0.07646384 2.1102607 0.47522902 -2.062479 2.8172488 -2.5737221 -2.3427336 -0.10951692 0.78716785 -2.0874422 -1.3544146 -1.4411868 1.802981 1.3853664 1.5384686 -2.106507 3.3498096 -0.6942625 -2.0649757 -3.126513 -0.7064927 1.0046121 0.9277484 3.8189757 0.16270342 -0.0779085 2.929744 -2.639344 -4.5118523 0.35970348 -2.2632372 -0.08328557 4.433395 1.4162228 -0.3601495 -0.2637648 3.4619465 3.464153 3.346557 1.3543123 2.6240819 -1.5771749 -0.2728377 -3.114282 1.3177494 0.056974526 1.0137963 1.8223947	9-methyldecanal is a saturated fatty aldehyde resulting from the formal oxidation of the hydroxy group of 9-methyldecan-1-ol to the corresponding aldehyde.
185617	-3.6320755 6.1168947 -0.81084335 -2.5989556 0.23022938 -17.305464 -5.049272 3.4636624 4.453558 2.4060357 6.4917207 -10.625385 -3.8737032 13.233128 8.633035 -1.724311 7.389261 -2.4994655 -20.862625 9.248946 -6.484281 -11.105178 -2.5354254 -8.508059 -0.23966673 0.5288657 -0.82619447 9.419523 -2.9798477 -4.010526 -0.7166708 -0.9446293 6.8737345 7.36762 6.949931 5.1209784 -0.58401495 5.0724244 3.536161 -0.2166987 -5.842357 3.18939 -2.3081517 -6.943438 1.1739438 -1.7394279 8.233396 -2.242624 0.6182694 14.57427 8.992478 -0.28296205 5.763901 4.7615933 4.0487404 3.0729325 -8.347962 -1.7700195 -4.839683 -1.3699206 -1.7483438 -5.7930255 -2.0708706 2.240186 -3.7285194 0.56551814 2.4764 4.7502856 -2.176385 2.325594 4.5258765 0.38212353 -4.1020474 2.7701669 -3.085289 -7.592658 -13.978961 14.817751 7.8702054 8.949494 -2.4072578 -9.367075 -1.3864534 1.6914989 2.776193 -2.4101937 1.7801416 -0.79692435 11.162759 -5.562105 -1.7454792 -8.751876 -2.20707 1.4558272 1.7464976 -1.5399064 4.066904 1.6041558 -5.612058 -1.693561 2.0063014 -8.525569 -12.801317 -2.4179714 9.907766 3.324465 -1.7265495 -3.9012175 2.6739368 -0.726232 -7.844719 0.48860356 -0.35785812 -1.4850271 13.044826 -8.175548 -0.15035976 0.6913182 7.1875734 10.7278595 7.5100255 1.3777344 -9.42919 -6.153984 10.208166 -12.674652 10.75407 9.334342 -10.83487 4.1799426 2.390712 3.553636 -11.563012 6.16248 18.988955 7.6403136 0.09739281 -5.8346243 9.399785 12.638864 -5.4801683 -3.8513188 0.40270948 8.005471 19.295067 -8.817328 -4.2908263 6.13969 -10.698854 0.89764136 13.556396 -3.0069342 -17.433065 3.149094 -4.7986293 5.257641 12.810755 3.664288 6.139411 -10.283224 -9.815721 1.4472072 -4.444943 -3.6349127 11.959814 -5.3138347 23.396574 7.82397 -6.3767333 -5.838987 2.6872396 6.0920734 9.963776 -3.4167728 0.9916338 0.051236838 9.8267145 4.8339 -6.2385583 3.4416583 1.1817422 -2.3965108 -14.429152 -3.197878 4.5957856 -3.3352613 -5.3511434 -0.11157259 0.34471828 1.0709327 9.722029 0.38709706 1.9891558 3.1493373 -7.9099865 1.6554154 5.345829 -0.89037955 -1.5775582 -2.3338704 1.1767265 -9.559906 4.057485 8.924433 0.84208643 -0.62295675 -1.2410406 -1.1515576 5.64588 5.6367264 -1.5557957 5.810784 -2.7476304 -0.70263374 3.6168811 4.9183803 -2.5270162 4.41094 0.53014445 -6.639086 0.37669772 -10.061473 -6.9185877 0.56328887 -7.0917873 -4.9103236 4.7063437 -2.0444748 3.6328216 -3.9855926 4.1560373 10.899092 3.163986 -0.8925021 -5.9608445 0.21828705 2.0105913 1.0267725 -4.9609027 -4.9552464 -1.3596139 -8.213371 -7.2554245 0.14212632 4.8612547 -2.4060824 5.0374727 -2.8459136 -4.475689 0.8335035 3.164936 7.432103 0.8228392 3.0321474 -1.3268081 3.0527747 4.11131 -11.421042 -0.6395817 -5.3467717 -3.1668985 -7.024687 -3.9472013 5.6391945 -8.003973 -1.7329252 1.6398095 2.2177327 4.481635 5.276232 4.909836 -1.8678229 0.38110197 12.349666 15.489855 3.527296 4.097276 2.8926377 3.6175504 0.88597006 -8.639123 -8.74582 -3.5007615 6.245474 8.837983 -7.998797 1.1371471 -2.1297927 12.352555 3.3877978 2.8243515 -2.4086566 13.6790695 -3.050736 3.3202918 -9.721183 1.8062346 -5.006746 6.0334015 4.8435435	Scutellarin is the glycosyloxyflavone which is the 7-O-glucuronide of scutellarein. It has a role as an antineoplastic agent and a proteasome inhibitor. It is a glycosyloxyflavone, a glucosiduronic acid, a trihydroxyflavone and a monosaccharide derivative. It derives from a scutellarein. It is a conjugate acid of a scutellarin(1-).
7023107	-2.3642373 2.97127 -0.116256416 -3.8030953 2.1476395 -5.4380083 -2.8334148 3.2047973 -1.5923444 -0.033625092 1.3576441 -3.7437134 1.9044502 0.64648736 0.18080258 -1.1390665 -0.55399036 1.145778 -6.6127434 3.5285995 -4.642778 -3.1758566 -2.6063886 -4.134435 -1.4261627 1.9568145 0.51815903 2.2411957 -3.0032482 -4.1405487 0.15268323 -2.222204 2.308294 2.7661686 1.0998924 2.333602 0.54520595 3.0848947 1.5686394 4.1249847 -2.0609438 -1.0903713 -0.9077621 -0.2563964 -5.414125 -0.5056828 1.2029877 1.2341117 -1.4905884 3.2179923 2.324557 1.2592484 1.6540247 2.5465264 2.0609448 -1.1464514 1.8418363 -0.38922858 -1.9616129 -2.4121454 -1.9216319 -1.7070037 4.439206 2.5196471 -3.74358 2.302136 1.1578344 1.2527649 0.2927297 0.77445483 0.062244415 4.05185 -3.7876277 -1.2402225 -2.577392 0.91950744 -3.6722856 -0.30802998 1.3237319 5.250344 -2.4856303 -1.3079001 -0.04242739 3.8412037 1.5314894 -0.99713635 2.3394141 2.3127162 3.476852 0.009689197 -2.3042624 -0.13449214 -1.5890615 2.1593306 -1.10625 0.69433665 -0.1780245 0.2723834 -4.03752 -0.14038086 0.2998837 1.3982062 -2.970995 -3.0779114 1.1276886 -2.823823 0.3781394 -1.3476774 -0.56598866 3.61456 -2.2276638 -4.014664 -2.532523 0.22932449 2.2674806 -2.3720944 3.2485325 3.1721513 2.8674011 3.7358804 1.7604103 -0.6190745 -4.8244634 -0.33393994 3.6941807 -3.8409066 6.503592 5.606953 1.6047814 1.9015919 6.02473 0.94819224 -4.2733107 3.885898 5.9445667 0.8742042 -1.3238463 -2.8851068 8.334313 2.8630338 0.15773785 -0.92990476 2.1338482 4.9629173 6.2350683 -7.4452963 -0.8448255 3.3023462 -6.2181654 1.216673 3.3562715 0.92294854 -5.4939694 -0.23554544 -1.2461059 0.044246286 6.315554 1.5699393 4.109683 -3.398533 -3.974733 1.5196776 -3.8000937 -4.175659 1.6292859 -6.8316483 6.875924 2.0067627 -1.9860369 -0.31052744 -2.471775 0.8390581 3.6684175 -0.99401134 0.9525164 -2.9542658 5.8535466 3.9904563 -4.472364 -5.848001 4.4884486 -2.2340786 -2.919616 0.4861523 6.7584815 0.6371969 -3.0227506 1.6307434 0.8263664 2.1009054 9.7182255 4.100014 0.89591897 -3.2228923 -3.0885963 0.3125817 0.5416686 0.71121436 0.54774004 -3.308504 -0.9918188 -4.979617 2.45908 2.0720246 -1.8621265 1.0366645 2.7204149 2.1934667 4.106674 4.541925 1.5190735 2.622058 1.67657 1.1509422 3.628642 2.6216564 -4.725506 0.8828529 1.0671552 0.043632224 0.861556 -1.4730244 -4.2264614 0.9305704 -6.296457 -0.55522585 -0.57486224 -0.7526182 -1.9566824 -0.015561715 -1.9413793 2.8175294 -3.381283 -2.38041 1.6007538 2.7339342 2.5714288 0.99581766 0.30337983 1.6759537 2.3303068 -1.0452539 -2.4546034 -0.225993 2.624752 -3.4528909 1.4045346 0.10099597 -2.4057052 1.4286953 4.6706977 2.7579827 -0.42308858 1.7392138 -3.4702988 0.72895414 4.8657403 -5.382198 1.2079723 -1.6837404 -0.26567644 -3.2594466 -1.4354722 0.8695332 -0.5387015 -0.7080418 1.9659811 1.5652303 3.499911 -1.1160138 -1.4584768 1.8686216 2.2268388 4.7724366 6.113853 -2.9937706 0.6363485 0.08926943 -2.9785411 -1.2311487 -1.9683738 -2.1232476 -1.1584444 2.3292532 4.789799 -3.0865152 1.2003434 0.48020992 1.8429646 -2.8346663 7.3388085 -1.1200716 2.9217467 -2.3965561 -1.189949 -3.0456967 0.42430007 -0.2030433 2.8399394 1.642487	Gly-His is a dipeptide composed of glycine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a glycine and a L-histidine.
24755500	1.0979213 3.4211302 1.811138 -2.5532396 -3.8077374 -6.4401555 -1.2955657 1.0031105 -0.800435 0.9572521 4.0443506 -3.5720963 -0.24843115 -0.5149866 -1.6730685 -1.181582 -2.482741 -0.33668578 -4.016307 1.7951652 -5.1694884 -4.739148 -2.1676695 -3.4643245 -2.210855 1.8060647 1.8741 1.5725201 -0.9568677 -3.415622 -1.5782645 -4.471757 -0.14084664 1.8183739 2.3532088 2.245328 -0.67017275 2.0191207 -0.8565685 6.289684 -3.149051 -0.992231 -0.35223287 -0.08791346 -1.2653435 2.1336844 0.5458971 0.2724157 -3.1908858 1.4598897 5.103928 0.8792525 0.89022154 2.3200912 3.251788 0.58752126 1.8227146 0.65822756 -1.5473664 0.3169708 0.07081724 -1.6296508 0.7682694 1.2002646 -1.4856049 1.2538751 2.923826 0.732784 -0.16744396 -0.39163554 2.2881503 3.272315 -2.9710255 -1.4102883 -3.6037638 -1.3489108 -2.646003 -1.2433556 -0.3507215 2.5809982 -2.53267 -4.152161 -1.4006773 0.38021058 0.9475423 -3.0795722 -0.5987557 4.338399 0.75991625 1.9114944 -0.8143051 -1.2958887 -1.4897579 1.8645015 -1.4633348 3.0620482 1.1518434 -0.6977483 -3.064224 -0.03373406 2.7623754 -1.152138 -2.9168057 -3.0120018 -1.0772462 -2.4657905 -2.2463303 0.6675501 -0.38383403 0.8249319 -0.90765625 -2.833746 -1.1310195 0.5564289 3.1411688 -0.44986752 0.6560691 0.36309347 2.3413181 1.2392702 2.72235 -1.2772214 -3.0489416 -1.7189614 0.19542578 -1.4116409 3.4546669 5.2641687 -0.68051946 -0.6388799 2.7009277 0.8100918 -3.435223 1.243663 3.18985 0.45680502 0.41237998 -1.3928342 5.264676 -0.9981747 -0.60594714 -0.60335463 0.027144209 3.7297914 4.7669334 -3.9702425 0.18133467 1.5526152 1.7131722 0.08822235 -0.22088785 1.0516692 -4.009893 -1.4316431 2.0214992 0.8552028 4.1829433 0.7010897 1.2356337 0.20196909 -3.63075 1.5599583 0.006881967 -3.1612427 0.79394084 -3.9280577 4.473297 0.73220235 -2.2231455 1.3855263 -0.8140295 2.6604815 1.0146623 -0.2828044 -0.17324704 -0.2035082 4.349271 3.8853269 -0.65284586 -5.072951 2.392981 -0.5381963 -4.1091766 1.20262 0.25200698 -1.2927945 -2.2445872 0.70559144 2.0882354 1.9485781 3.5693204 4.6421576 1.4168752 -0.7483819 -2.1490684 1.4455796 2.107816 0.8416721 -1.0206808 -2.1972423 -2.3793418 0.7575017 1.8873196 2.5133538 0.93333465 -0.7810559 1.6569033 1.0839213 2.9909723 1.8746896 0.97686493 -1.2924272 -0.6679172 1.6680527 2.0746622 0.94902873 -3.53664 -1.2591666 1.3627906 0.24444653 0.1460892 0.44225568 -1.6093333 1.5040493 -4.595983 -1.0341756 -0.15374173 0.6078851 -2.67185 1.74164 0.44583577 3.22628 -2.074529 -0.06560445 2.28289 -2.2723904 1.6625851 -1.4227825 -0.7553682 -0.3534754 1.667368 -0.385297 -0.7348069 -0.60765904 3.4824312 -1.3952913 -0.8394275 1.7520026 -1.6666492 0.6421814 3.5067616 2.2418516 -1.1402367 3.1478024 -1.5437729 -0.26251298 2.0771322 -2.124836 1.5064716 0.6447643 1.9756792 -2.474462 0.6626042 -0.49449325 -0.9372796 1.7045944 1.3660705 0.41062605 3.8203454 -2.7048054 1.11355 0.53173333 1.308564 3.8020191 4.729961 1.9228137 2.2234452 -1.9404209 -2.313466 -0.71870214 -1.0461577 -0.6063438 -1.7483791 -0.027863938 4.088783 -0.52552164 -0.2378282 0.24063659 1.631658 0.3914414 6.137736 0.19318815 3.150074 -4.501855 -1.3201957 -3.3215008 -2.7959397 0.3565033 4.861141 0.6493591	Meso-tartrate(1-) is a 3-carboxy-2,3-dihydroxypropanoate. It is a conjugate base of a meso-tartaric acid. It is a conjugate acid of a meso-tartrate(2-).
77074	0.26057315 8.04488 -7.053834 -2.6679409 4.4800215 -13.732346 -12.090015 4.759388 -8.627962 12.250243 15.077107 -14.241965 -0.17153016 11.99635 13.739322 -8.105651 2.669387 -0.15742196 -18.382675 6.9880776 -12.523805 -9.053799 1.4717009 -7.3696527 3.449101 -0.07035455 -3.3361871 9.273983 -5.662896 -12.656762 -3.3235812 -2.7903125 -1.6356984 10.715858 1.580229 8.4054365 -1.7863611 12.074721 1.4955915 -2.4460206 -3.7933729 -0.5039377 3.0403903 -8.133384 -2.3835695 -0.12781653 12.584384 -8.301738 -4.5658674 12.801486 12.476328 1.9515587 12.628448 9.401904 -0.38515216 3.203083 -7.778254 -5.4863515 -8.10978 -2.9346364 8.327198 -6.1751103 -1.3189474 1.9469689 -3.1791918 3.1238654 4.193761 1.1930814 -2.21621 5.434133 2.8763404 -5.9119973 -5.2177334 2.573983 -3.7341514 -6.2772856 -5.761041 10.887962 16.031963 10.08004 7.2783995 -5.8989263 -1.4213445 5.186573 1.690165 -3.740614 -0.6703124 0.3776137 13.312428 -2.4192822 2.222914 -4.6819468 -2.9790382 -0.84041023 3.2373328 4.6213927 7.5751605 -2.6136606 -5.8019557 3.0903518 -9.964495 -5.92589 -10.97453 1.191912 3.8869212 1.6633006 -0.6826278 -7.6187887 2.5517573 5.215798 -17.892555 -1.5691426 -7.3150682 -4.737398 6.735549 1.785523 4.295167 6.080734 -1.3961637 15.162502 11.754305 -4.497567 -8.176733 -7.960256 15.748176 -10.686082 12.717565 6.738252 -0.6021161 9.652284 12.441821 -3.5839455 -10.945122 6.087851 7.7344866 6.722923 3.3866203 -8.877548 4.047028 8.132357 -9.399703 -1.5857694 -1.6544671 0.47332263 16.241692 -6.8031955 -4.798423 2.8848753 -7.306241 1.3089548 12.773589 -14.461384 -13.542279 0.9147792 -6.68112 -2.2467752 7.5609107 -0.12434965 4.4196725 -5.3293824 -0.9669603 -0.6771696 -11.442338 0.22871749 14.207364 -3.4491913 13.185139 7.6277723 -11.8243685 -3.646328 8.028873 5.919858 9.802749 1.3716278 4.7713165 -1.649358 14.402994 6.9279947 -10.51908 -0.29341978 7.627931 9.37413 -11.324093 -5.404505 6.6470695 2.2598684 -13.984933 10.987235 0.08866566 2.3844674 9.338873 4.537097 1.37795 3.9743097 -6.21497 -7.0335255 9.895277 3.3005514 -1.38245 0.09804028 -2.0270917 -21.705194 4.0868096 6.4001346 0.59105086 4.341173 0.981297 -2.6462777 6.708912 9.174395 -10.55228 15.512879 6.4177804 0.9648136 10.315506 1.0398047 -3.2523026 1.7008293 -3.8604834 -8.707451 -1.3368086 -11.646354 -12.4084 -1.6883093 -9.041904 -3.2761858 10.256852 -2.4453871 10.036133 -5.085514 6.75629 18.446909 3.7460532 -6.71186 -0.95562637 4.6326976 0.84119046 0.36072448 -1.2168617 -5.613554 0.2493745 -5.302029 -3.0535169 4.063183 -8.124534 -3.813102 13.129167 -2.7906544 -9.337675 3.0270128 2.2141826 11.120319 9.391584 1.2989395 -7.0163836 -2.433018 6.1898513 -2.673575 0.1254481 -12.02984 3.539351 -4.923804 -6.9081836 4.636836 -7.0543604 -2.5183177 -0.4632597 0.19286644 3.5808387 11.336585 4.2400346 -5.66126 1.6485244 14.086616 16.369373 -8.265669 3.8427258 7.2783427 10.121066 -5.001489 -13.0117655 -9.026472 -3.4103398 15.141589 15.799614 -5.3326216 10.646636 -3.6621618 9.693075 2.9274185 5.6989117 1.9094152 11.956831 -4.893639 4.341234 -6.913575 5.8971906 3.09619 4.383897 7.8681235	Patent blue V is an iminium ion that is a dark bluish synthetic dye used as a food colouring agent It has a role as a dye and an allergen.
72715830	5.9567466 21.582811 4.347686 -9.8363285 7.4346514 -28.195944 -2.412176 19.144358 3.947224 14.292907 15.711674 -18.360962 -0.742355 5.6215415 4.414394 -10.5090475 7.5762773 2.0067153 -37.49339 14.688206 -21.761894 -21.083357 -19.576693 -23.872665 -16.734182 11.696421 5.406376 21.838432 -10.356289 -17.316763 -0.8507835 -3.0564618 4.876267 19.450022 20.976734 11.553501 1.2122316 27.508698 -0.32026508 8.911702 -14.831287 -2.393997 -4.920381 -8.6551285 -25.625822 0.06359716 5.615576 2.11722 -3.6151912 13.901912 23.672647 1.7064673 14.96577 15.218457 21.125248 -8.15209 3.1213145 -1.623733 -6.833142 -14.394576 3.6935506 -17.963575 12.084563 22.47108 -3.826596 -0.7796701 5.620043 2.1962905 7.8594227 3.4180954 1.8584976 8.332409 -23.288107 12.555139 -1.8775296 1.5935647 -19.705797 11.524323 6.37176 7.935887 -12.201017 -12.7741785 -1.2381902 12.742117 4.0155635 -3.420914 12.594553 9.305502 21.398582 -13.4002075 -3.7974477 2.4756403 10.955475 5.1466317 -5.8025665 -1.6660682 15.669744 -4.294889 7.3865943 6.44469 12.934368 10.680133 -15.431711 -3.693296 -6.282828 -0.20609751 1.2614347 -0.013230681 9.774552 26.871988 -19.629498 -0.77295893 -16.970268 -3.009009 14.086355 -3.607841 -2.2620752 4.5758424 14.784888 19.266096 22.547089 0.72034574 -29.65508 -1.929557 12.705848 -28.587812 32.62762 20.469215 -3.8092647 23.492949 19.118313 -2.8275208 -20.306887 21.887667 31.206993 -0.8141981 9.978917 2.0346687 36.35127 16.41874 -4.9285936 -4.570866 4.703498 20.609472 33.689457 -31.946293 -10.694988 31.919819 -28.09163 5.4842715 18.812582 0.027973756 -27.486322 5.245914 -10.861275 8.787213 24.796364 26.452068 32.745213 -12.903312 -21.492361 2.4230397 -25.199764 -13.904708 11.957799 -11.73763 34.645515 17.25622 -18.795862 1.7907689 8.704127 15.55117 13.288337 -5.823035 0.32366318 -6.705 33.105614 12.807952 -9.452129 -11.1176405 3.9346085 -3.4734004 -10.957507 -0.49708617 20.4285 5.2041936 -4.7475767 -3.9405665 5.0551286 3.705981 19.176945 18.35483 2.8043797 -5.9014487 -6.815194 8.62894 4.5446234 1.4311123 0.4961857 -2.372943 -14.580021 -11.160473 14.635795 18.664131 3.1418319 -2.150302 3.5896778 -2.5595546 12.2356825 14.1791 2.9995718 4.677799 3.4560008 -2.463921 3.4841776 11.040532 -11.751642 6.0888886 18.429928 -3.0745645 -5.4366655 -3.364459 -12.421249 12.114598 -26.657965 -8.28917 -8.447015 4.2686925 -3.0473022 2.1923342 -0.0011723936 13.401919 -12.041931 -8.208099 -1.0383734 2.784593 24.341475 -3.3500423 -6.984916 -4.4823723 5.9910607 -1.3537757 -1.3975571 -5.8924913 13.654803 -2.4459548 2.800447 -10.32005 -6.6411705 2.0626645 19.261034 7.6559744 3.0436635 1.7079842 -2.696997 6.670107 8.981891 -24.830244 -9.030516 -6.3101907 -2.54622 -15.036534 -4.1221704 -4.5856004 8.537727 -3.9847722 9.485174 -1.5562888 12.4486685 -9.870564 -4.258858 5.183821 15.863302 0.8665586 22.190817 12.263492 -7.374175 -16.28134 1.6449153 -0.44880772 -2.567922 -6.0036283 -7.9538445 -2.1022224 16.167345 -8.733977 1.3881319 -6.6202693 13.520114 -3.3623645 20.401957 -4.373576 17.9489 -5.686894 4.1118035 -21.925503 2.303419 7.4326706 11.129606 11.475368	3-oxohexadecanedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxohexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a 3-oxohexadecanedioyl-CoA(5-).
5461111	-0.13500012 0.4864959 0.1738308 1.1909711 -1.1838118 0.5380116 2.2942007 -0.668936 -2.1256754 1.9166067 1.5275495 -0.5644599 2.0258718 -0.97178996 1.396619 -1.3764253 -1.1247503 -0.9665009 -0.9056939 2.9270778 -2.0803246 0.63756984 -2.6467166 -1.6351421 -1.019762 2.8223827 0.04856038 1.5335023 0.3193382 -2.6129322 -2.407791 -0.33946386 -0.07868795 3.1428974 1.6044484 -0.48009837 -1.0666046 0.57015556 1.5627137 0.37912887 -0.22341728 -1.0865222 0.8254872 1.4876493 -1.4575448 -0.42549247 1.5267036 -1.3362695 -1.7395319 -0.7526771 2.0013926 -0.7047724 0.38776672 1.7777435 2.5388622 -0.15600233 0.39541847 -0.63565683 -0.28800908 -0.18614751 -0.4664526 -1.0653661 0.26546812 3.0559757 -1.7633382 1.494563 -0.53835773 0.17085522 -1.7688882 -0.32762086 -0.07390027 1.121384 -1.6887577 -1.1874774 -0.5845927 0.47380647 -1.2445 -0.015174806 -0.44060704 0.38009265 -0.33660167 1.0446501 0.14910948 1.6621433 0.47387412 -0.55852365 -0.8280163 -0.2911988 0.20634216 0.11864395 -0.6625044 0.18541488 0.20521465 0.6846145 -1.0274308 0.03747277 0.7717019 -1.8324177 0.45324823 0.42922902 0.7743772 1.4567575 0.81504637 1.0410805 0.1581791 -1.1766255 1.0971055 0.9486219 -0.91602176 2.280002 0.47825637 0.117719576 -1.3909972 0.83877134 -2.4204843 1.0078907 0.28869876 -0.8217803 0.88918734 0.72361237 -0.7575884 -0.47655565 0.035372622 0.56465983 -0.34055495 -0.63892746 1.6751242 0.4582717 0.5212077 0.85315603 2.4786088 -1.4521003 -1.4444449 2.1276994 0.4049708 -0.06496354 0.21453568 -0.52938515 1.1033603 0.8751377 0.26172453 1.4778386 0.98449296 1.3624405 2.6804256 -0.41080046 -1.4674393 1.9303048 0.12592354 0.97374797 0.32868567 0.18775383 -1.932601 0.5111471 -1.2434397 -0.41484475 -0.827448 0.46885777 -0.29433194 -1.8453524 -0.8152561 -0.38331762 -1.29807 0.47719795 0.17598094 -2.002798 1.8114383 2.3089452 -1.041215 0.5368104 -1.0678673 -0.9834671 0.039243024 0.5664182 1.0160333 -0.14529215 2.229404 -0.0796297 0.63797927 -0.1299062 0.7148024 -0.49043635 0.6386194 -0.30197218 0.41348302 1.1450641 -2.4839349 0.19347307 0.46482113 0.29599023 1.6065644 1.7864536 0.11832276 -1.2724968 -0.52214026 0.91251415 0.54884875 -0.08426713 2.1421986 -0.10669697 0.5229581 -1.8671091 1.7510136 1.8764638 -0.3292515 -0.3293494 -0.258409 -1.5260185 -0.07025576 -0.12229836 -0.2429609 1.7033798 1.541245 0.71776384 3.4599657 1.6123636 -1.9622836 1.7310758 0.713706 2.030596 1.2713702 -1.4700425 0.47884125 0.28968585 -3.4780557 0.015807346 -0.45625243 -1.0568665 -0.20283693 0.4387855 1.871997 1.8324956 -0.24042924 -0.27298334 0.46993566 0.4456589 0.52116144 0.90942544 0.81183445 0.8016879 2.0296724 -1.7218493 -0.2761001 -0.30916435 -1.5819883 -1.0279812 2.008099 -1.7021253 -1.984031 -0.5906846 1.0031611 -0.14581856 2.8574696 1.6011902 0.3437728 1.1427184 0.53282684 -1.6882739 -0.8331859 -0.3646658 0.25312394 0.23335314 -2.7130425 -1.039242 0.5140144 -0.08568889 2.612016 -0.54635435 3.0565677 0.4966352 -1.1455961 -0.028811492 2.6034474 1.6481115 0.96523845 -1.8721218 0.7385024 0.42166668 -0.18941489 -2.734273 1.2381847 -0.91691834 -1.3649201 0.8225628 1.9949262 -0.30493805 -0.66550946 1.1044716 0.04051315 0.9921267 1.8918233 -0.94548804 0.593039 -1.4781655 1.4152538 -0.8905834 -0.1261811 0.79951394 1.4997312 -0.96028304	Pentasulfanide is a sulfur hydride. It is a conjugate base of a pentasulfane. It is a conjugate acid of a pentasulfide(2-).
24877	12.381996 13.33202 6.2715054 -2.7159367 -0.16919276 -14.856592 2.1985939 14.699961 6.117326 8.580886 14.754424 -5.236305 -6.7818913 3.7316542 -0.025121607 -11.543749 -2.7891552 0.25674322 -10.3760605 4.778529 -16.968958 -12.354918 -14.848596 -1.1055535 -13.023786 3.121018 -2.0373204 4.273052 -7.163524 -5.7581477 -7.35374 -3.3686948 0.69753623 3.3110228 12.106892 5.4923515 4.6550784 7.896207 -4.893326 1.4086156 -12.13444 0.3371833 -3.4890332 -7.8442926 -7.4538946 10.267017 10.526472 -4.80701 -7.4520617 -7.8527865 20.969666 -7.021201 11.258569 6.160098 13.596296 -4.717614 -0.83958936 -5.836582 -14.080303 -5.66325 9.158343 -5.5155516 2.3456268 3.9480886 5.6350317 4.827144 5.215449 -0.6256677 7.1152287 -5.2320104 2.3425932 5.805884 -14.493257 0.45901957 -1.639859 -1.2561883 -14.266529 0.8273762 3.0052187 -0.9295729 -0.41503108 -11.992887 -5.819512 -7.313966 -3.914288 -0.956063 14.154654 8.65638 7.6417265 2.6605859 -2.6234553 0.57150126 2.2037895 -5.2601953 -11.61456 6.2446814 18.486181 -2.356819 8.788071 0.48923796 11.449048 6.489043 -8.194951 -3.768937 -10.99975 -6.640442 -0.5281562 -5.2134824 11.7518215 9.563292 -15.072262 -5.592645 0.059009016 3.0389695 15.930316 7.550073 -1.4241153 -11.668801 8.575465 1.6901966 17.576397 -3.1024594 -24.558956 2.582643 3.0741088 -11.583442 12.5831175 11.96915 3.5831046 9.915579 5.435095 2.0055478 -9.77438 5.6323795 11.187446 2.9557772 19.943567 -2.2652524 13.292005 4.0620937 2.7036233 -0.86810964 -4.96676 8.092466 11.963376 -11.252142 4.043108 17.297432 -4.806952 2.181571 8.121429 5.200738 -16.1039 -10.036806 4.705249 5.4846296 10.228769 12.06788 7.2483788 0.9548972 -2.8798923 8.456374 -12.717197 -4.122231 3.888222 -11.327737 7.936822 0.61849874 -16.812399 -0.42817461 10.428617 13.130317 5.147084 -6.209296 -4.2577014 -6.189299 13.867396 7.1173415 18.376242 -4.101211 -5.963929 5.051648 -5.6708245 -6.061041 -4.113001 -3.8611214 3.960412 -0.5472554 5.0081263 0.29756963 1.63452 17.136633 4.2672353 2.3804784 -12.792701 -0.6967341 8.489648 -2.8981786 -12.268539 -1.3097692 -16.46119 -6.842589 11.970081 15.240765 5.898983 6.8106403 0.33378828 6.0547705 13.36548 14.143245 -2.989582 -3.2356703 -4.7709756 0.5463923 -6.1937375 -4.738203 2.6543362 4.937456 14.977241 4.560675 -7.518224 -6.096003 -4.746553 5.9092 -2.8344693 -12.479249 2.1731057 -2.3830123 -3.8520415 -3.4184973 -4.709102 9.878013 0.70056176 1.8009225 1.609755 -6.02808 11.337949 -11.457407 2.1207452 -3.189739 6.632943 0.8326431 -0.04948868 -8.352916 14.111883 0.9466118 -1.1875296 5.652359 6.043763 -2.2769077 3.6536455 -1.510296 4.0806184 0.38843155 0.9617984 3.6431954 -1.7347097 -8.362764 0.14226821 -0.32131737 3.4960163 1.1715283 4.6504908 -3.6656842 6.9873157 -4.002801 -3.6476755 -1.7533647 3.6961486 -3.6221683 1.454045 7.9575624 13.1053505 -8.053089 12.930432 5.840162 5.774463 -16.34866 -0.46075502 6.057055 10.088724 -10.606929 -13.750904 -3.2610164 7.128623 -10.402801 2.6935992 -6.8086996 -0.9128742 0.4292317 12.026365 3.599819 2.0768552 -6.8944 2.8201873 -2.517062 -10.39709 9.401821 8.433988 7.377176	Ferric pyrophosphate is an iron coordination entity composed from Fe(3+) cations and diphosphate(4-) anions in a 4:3 ratio. It contains a diphosphate(4-).
5634	0.9110426 2.0728028 0.0650958 -3.802962 -0.9669149 -1.4870723 -1.4968944 3.735922 -2.976137 3.180225 1.845439 -3.38605 1.3202194 -0.36569554 -0.87643355 -2.069509 2.0751421 1.603797 -4.106472 0.56582713 -2.6731386 -1.4150636 -1.2530326 -6.6568937 -1.7868924 2.4258096 0.7816925 4.7151575 -3.2040157 -2.887068 -0.43125156 -2.1869495 -0.107401565 3.8255131 3.6840155 2.8476686 -2.128766 7.5502267 -1.1210574 3.9855504 -1.3464378 -4.162888 0.4634532 -0.31608912 -4.698613 -0.29051667 -1.3674004 1.1223552 -1.3736787 3.3455029 3.348057 1.195963 3.5124292 4.0055375 1.8616927 -1.9969676 0.042003144 0.6398618 0.9053309 -1.3786148 -0.20518667 -4.7725983 -0.111178085 7.394855 2.1932788 0.43844765 0.051523156 -1.1428521 3.1793196 -1.4584224 1.4351692 0.08166577 -2.1103914 2.7074752 -1.0423493 -0.43577194 -1.8904215 3.228148 1.7020631 1.6775167 -3.500973 -1.4792675 0.2502111 3.9616673 1.2890952 -0.41992497 -0.1378625 1.6973809 5.308406 -2.7618253 -0.010881335 4.4695315 3.126808 0.7617863 0.33855546 -1.3208176 0.56326956 -1.4783357 1.784402 2.938601 2.731199 1.481133 -3.3233216 -1.002809 -4.962805 2.7888258 0.19921184 0.048248112 2.342721 3.6726348 -1.775134 2.1193628 -4.9255424 -0.9538131 -1.4927244 -0.9996206 -1.1601262 1.3304137 2.6728158 5.199662 4.602415 1.9311517 -2.6859233 -0.80696726 1.600147 -6.4598083 2.3313966 3.8959231 -0.531566 1.7706612 4.5537815 -4.4801316 -2.7848535 1.4784293 3.3879983 -1.7277353 1.7783804 1.1515583 8.028833 0.21835992 -3.6536348 0.5558298 0.72632086 3.1259003 5.546359 -7.81381 -3.2380476 5.471534 -5.413551 1.4365342 0.4531968 -0.57448924 -4.782556 2.362066 -0.7510674 1.3130887 2.472368 6.3307548 8.206054 -0.5899253 -5.6985497 2.034179 -2.2761705 -3.6271038 2.6410968 0.33055007 2.945599 4.7818265 -1.9467392 3.6023407 1.4842784 2.928296 -0.685274 -0.5361942 -0.87027645 -0.40901357 7.574745 2.048154 -4.991044 -4.616724 1.7735283 -0.1059393 -1.986352 1.1400582 5.2801337 2.0172327 -3.448947 -0.35549203 2.3443286 4.019695 3.3590944 6.167755 -1.2509171 -0.92435867 -0.9736302 1.8650812 2.3765182 3.3484523 3.77469 0.7268778 -4.5563736 -0.36405784 2.4752805 2.376261 -0.92624503 -4.6497555 0.8478235 -0.6881098 0.5496783 0.75411224 -1.7229229 1.5642151 1.9785825 -5.3182817 2.2155254 -2.239476 -3.5672321 -2.6499457 5.265853 -1.4781516 -1.5224797 4.987247 -2.989382 4.0169706 -9.766876 1.8921384 -2.4251225 1.1619455 -3.6004748 3.1651793 -0.09961835 -0.043771714 -1.4769241 -3.0279431 0.78496563 0.5359274 5.7421227 -0.035254166 -2.5632532 -0.6578155 -0.19819434 -1.2612817 1.8839937 -1.6168672 0.994743 0.7610178 1.0602496 -1.5689764 -2.5324364 3.570068 3.5204096 -8.7335706e-05 -0.99659485 0.6479655 1.5161086 -1.7643677 4.4117355 -4.5313745 -3.2738013 -2.8166165 0.79402244 -3.158112 -1.1838909 -3.1118746 0.46142843 0.43501312 1.8432685 -3.190334 3.6290486 -1.4286915 -4.0840964 -1.2623572 1.6961805 2.3012586 -0.16878074 4.348213 -1.5972836 0.0028883815 2.5583715 -3.3343813 -5.2110314 -0.2669105 -1.6626184 -1.5539715 3.4604928 0.3708434 -0.2106785 -1.2606847 4.002048 2.9661603 4.665282 0.5109234 3.8384993 0.8959779 1.333618 -2.763313 3.089751 -0.2192044 2.4824538 3.5323606	10-undecenoic acid is an undecenoic acid having its double bond in the 10-position. It is derived from castor oil and is used for the treatment of skin problems. It has a role as a plant metabolite and an antifungal drug. It is a conjugate acid of a 10-undecenoate.
25208515	-3.094366 1.1964294 -0.16187793 -3.5195143 1.543908 -6.35964 -4.319657 1.6422405 -1.2815297 1.715999 6.7497993 -7.8025165 2.5239322 10.835611 7.2399597 0.6159545 4.8426623 1.4758233 -9.742816 4.227244 -3.3323593 -5.2019515 1.7024 -7.0128016 1.6800903 0.0995456 0.28734338 8.88843 -3.4690397 -0.955618 -0.18053183 -1.4531498 3.3865862 3.4750261 -0.020360671 3.794711 0.5903266 2.429291 0.6504363 -1.5563655 -1.9253305 0.24188362 0.33801395 -6.7434993 1.4361385 -3.3165894 7.5950136 -4.30917 2.3740857 7.27588 4.689182 0.3636189 2.4044726 3.5407615 -2.1465616 2.1162586 -6.097479 -3.2239985 -2.415228 -1.6699398 -4.1657443 -3.4265938 -2.232208 3.0780015 1.1522186 -2.6163778 0.36518827 0.6523852 -0.47809047 4.3021173 3.1743891 -1.3381034 -0.67474437 1.8455937 -2.689182 -4.495903 -5.418408 8.681078 6.7735925 6.514858 0.83548015 -3.9894629 -0.23393966 -1.069104 1.0810534 -0.97435296 -0.90841734 -2.84624 9.130013 -2.7867992 -1.2149764 -4.0430956 0.41307366 -0.70444846 2.9875371 1.6070211 1.6311759 0.95145726 -4.890492 0.21885857 1.7432427 -5.996829 -7.066726 -2.7520492 4.102333 2.0821567 -0.11697769 -4.7071652 2.4576771 -1.1311035 -4.1134877 -2.2597716 -4.054044 -0.52063435 6.329758 -4.028528 2.8722289 -1.9117604 1.3185338 5.9753213 4.332715 0.6773227 -5.7720785 -1.7988489 7.483947 -7.159632 3.9863327 5.3723035 -3.616729 1.3751718 2.8542209 0.9762213 -7.380815 -1.0338017 8.853151 5.3112965 -2.1567335 -2.6712844 5.780253 5.617361 -5.101928 -1.1384662 -1.4573724 3.1412442 8.628684 -8.296494 -1.9784375 0.16553749 -6.5931587 3.155204 8.198481 -3.2073188 -12.788894 2.3239558 -4.15313 4.457878 5.947401 1.9937901 0.4010728 -6.2696433 -3.8361888 0.96792936 -0.7716876 -3.677235 8.229083 -3.118659 9.827406 4.1209173 -1.5834492 -3.6342878 0.25747883 2.2089708 5.6292253 -1.4896861 1.8094105 -1.736261 4.660983 1.099297 -6.0119824 1.5244708 5.557945 -2.3819604 -8.4017725 -3.4769914 5.296249 -2.386454 -4.822164 2.9806318 -0.46635842 2.945949 4.860543 -0.13790101 0.8689857 -0.69291496 -5.816116 0.81969774 2.588255 -1.7541451 0.2558889 -2.0398717 0.8339955 -7.0803065 2.8934667 2.4089727 -1.9598306 -1.6827979 -1.3964528 -0.9910992 4.5791144 2.3284397 -2.1417985 5.56936 0.63162726 -1.9743065 2.8441198 -0.5404125 -2.915173 4.1122913 0.6806073 -3.7490788 2.778024 -7.085267 -5.2051325 0.41816473 -6.8835325 -1.247476 5.8749595 -1.8192528 -0.43491408 -5.2431307 3.4889467 7.582908 0.76592064 -2.6289442 -3.3259876 1.1782651 -1.2943687 0.8770268 0.83817923 -1.5735494 0.8113518 -4.3896136 -2.854685 -0.49132115 2.750628 -1.7164026 2.036208 -0.7409989 -1.4158669 2.2443643 1.0171663 5.94387 2.7592964 1.1860667 -3.6540573 -1.5596588 1.6248477 -6.528688 0.5817519 -4.564013 0.08069499 -5.3332944 -5.039335 3.2772672 -5.8884473 0.45807445 0.06337163 1.0672859 1.3967872 4.699965 2.230855 -2.4483557 -0.13028847 8.849727 8.031631 -2.678468 3.683891 4.9921618 2.6212003 -0.49551952 -7.869514 -6.6586957 -6.0020976 4.5499773 7.5574527 -4.800204 4.578371 -0.40927964 6.6607533 0.7162766 1.2960796 1.111829 5.9346128 -1.3207123 1.7873834 -3.833836 2.3920777 -3.213792 2.6554348 3.9768443	Dendrocandin E is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 3', 4 and 4' and a methoxy group at position 5. It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a member of catechols, a diphenylethane and a member of methoxybenzenes. It derives from a hydride of a 1,2-dihydrostilbene.
145712503	8.806064 18.438612 8.78417 -7.9074583 2.5257337 -27.17416 -2.2875316 17.225775 6.4505463 16.754852 16.288376 -11.9642315 -1.8938704 4.839088 4.517767 -11.914384 7.542545 -2.4290738 -30.579638 12.723872 -24.856508 -20.524961 -19.304678 -18.660154 -18.15793 8.134234 6.326658 18.918148 -9.212494 -16.754025 -4.7984605 -4.1607437 3.6450408 17.262762 18.296959 9.042124 5.881819 20.172306 -0.23759241 11.006972 -16.0486 -0.8906058 -2.1488383 -7.5543623 -17.864077 2.8290246 10.344708 -1.6680828 -6.701714 6.2797947 24.631859 -0.86376023 15.72484 11.660269 20.966515 -2.0102801 4.7166533 -2.56098 -10.091798 -11.96353 8.346913 -13.287934 9.216871 11.8112545 -3.7738996 -0.3641888 9.524433 2.0920665 6.446434 1.0320152 2.0971344 9.627614 -22.207731 6.259904 -3.9403076 1.2710543 -19.082054 5.08861 6.231488 5.6371903 -8.537907 -13.753269 -2.0467534 5.926286 4.3784585 -3.436316 12.047641 13.654432 13.078102 -5.8605213 -5.6034527 0.024546176 4.8450274 4.7986507 -10.349222 1.6619145 16.169449 -2.0708926 4.1652613 2.96811 11.175576 8.42156 -10.173233 -2.704225 -4.7944098 -4.858671 -0.6512013 -1.7245286 9.176919 22.81772 -18.840649 -5.4820824 -13.252287 -2.7663352 16.111809 1.1964124 -1.9811466 -1.2077429 14.367169 11.790459 20.380186 -4.8695197 -25.894419 -3.2306888 9.720403 -22.909346 28.944838 17.093914 -1.8394618 22.063244 13.4800415 -0.71619886 -19.40689 18.886389 25.23435 4.01779 9.214926 -0.412643 30.11384 14.326856 -1.8403996 -6.782472 4.452282 19.664322 28.835243 -24.713663 -4.0858965 27.285892 -20.598825 3.504958 14.884163 -0.3402743 -23.785788 0.48614556 -5.454953 6.041935 19.221443 20.172173 23.281683 -9.140599 -16.068176 4.052035 -20.867834 -12.736353 7.0130615 -15.5016 29.811207 13.25925 -20.45275 -0.33541518 7.365285 12.961737 12.5666065 -5.4506364 3.3119302 -8.813111 25.61152 13.01736 1.8267872 -6.4033256 5.589184 -1.8117636 -8.693925 -2.2693465 10.839471 -0.7592747 -5.429392 -0.5304627 3.569146 0.690736 18.52189 14.584725 3.8721416 -2.4406672 -9.564879 7.289284 5.1621547 -3.5223608 -3.869126 -2.9686697 -13.425439 -12.321809 12.977702 20.79311 0.656164 3.2679343 5.0437107 -1.7171866 14.804894 15.368848 3.593602 2.9483984 -0.51716626 4.401495 1.4608027 10.479161 -8.050327 5.9118447 14.780284 1.4865949 -1.196308 -8.723202 -10.713278 8.823976 -18.960575 -13.438928 -2.7000537 2.2494965 0.66381377 -3.6350567 0.24626777 15.005522 -7.1401806 -6.3266115 2.4271207 2.6301866 20.441442 -6.3181977 -2.0819616 -4.2772737 10.5041895 0.7119955 -3.5796509 -7.7684994 14.497665 -2.8776495 3.4411154 -4.0302424 -5.111755 -2.355957 17.236288 10.310647 5.623229 1.3973287 -4.898987 8.83986 6.409232 -20.281136 -4.066874 -4.1612406 0.43953174 -8.589266 -1.1832135 -4.0535016 6.5148916 -4.0188823 5.806511 3.486621 11.820202 -7.084596 -0.6441522 8.860796 18.629534 3.4771004 25.308306 3.4216318 -0.58880186 -14.2101555 -4.1550303 2.6790245 0.2449294 -7.2057734 -12.044484 -2.5156868 14.668353 -11.353323 0.12767082 -9.183883 8.684957 -4.907763 22.963068 0.43310454 16.80743 -8.540871 2.7314117 -19.680386 -4.1965327 11.939524 11.390952 8.471104	(3S)-citryl-CoA(6-) is hexaanion of (3S)-citryl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions. It is a conjugate base of a (3S)-citryl-CoA.
10880921	0.7172577 4.13327 -0.9365817 -1.4402575 -5.340491 -5.425899 -3.7720006 -1.2556261 4.6165347 6.2120843 2.680256 -1.1966634 -2.086158 6.6656756 1.5785775 -0.34611472 8.7177105 -2.329876 -9.644386 2.905417 -0.6702368 -10.189265 -9.8898325 0.12871832 -7.121897 -0.91062427 0.41670147 8.418067 0.7500174 -3.3014297 2.8791928 -2.3548925 0.18872032 3.6459978 8.55983 -1.811496 -0.7110145 5.71581 -4.1034923 -2.1828835 -4.454712 4.1250772 6.169613 -2.4982414 0.7071557 -5.378838 0.44762123 -1.5843512 -2.3416088 5.2264113 6.4664583 -5.730079 4.5013046 -0.0130086485 4.6852183 5.8643036 -4.886067 5.8332357 -1.2299329 0.81472456 5.037457 -4.886602 -3.9829726 12.354578 -2.7834637 -0.76133335 4.6471343 4.490975 2.8786945 -2.70832 -3.8872337 1.4562173 -6.0210347 1.3725426 3.55627 -1.3942004 -5.5007734 8.84915 2.0334756 4.3445096 -4.3651047 -0.2562846 1.2070844 4.1616654 0.29139704 -5.3720474 3.8210921 -2.6113873 7.8416295 -2.5528073 1.0624901 1.881143 -2.0679948 1.8886613 -5.8819575 0.9807752 2.0072703 2.2140899 -1.5721812 -2.7103045 4.560807 -6.019041 -7.9510007 0.050051212 6.7666984 3.5864062 -0.6460022 -5.3475757 -2.1337686 3.2723722 -1.8765701 2.4781966 1.2197427 -1.5222845 9.106105 -5.098636 -2.297988 -0.9112696 5.3731456 5.037802 0.60051966 2.4654984 -4.379447 -2.0021453 5.8548393 -11.201218 8.034905 2.4553826 -4.0892563 5.8696523 -0.15112332 1.8979365 -9.100237 6.005477 12.35755 2.9787002 3.0150313 0.70559096 8.036199 7.3095407 -2.2025104 -1.129846 -0.64369774 2.3063817 3.2222219 -6.1849732 -3.99357 4.55076 -6.780514 -2.2406588 -1.102968 0.27876905 -6.983579 3.7099133 3.3737845 -0.15752347 5.7739058 3.7974715 4.5554514 -4.4230237 -6.1440277 1.3132584 -2.5834715 -3.8575277 -4.429981 0.42070192 12.389473 4.889788 -8.623083 -3.6564403 1.4713204 4.769765 3.4368799 0.068840384 -4.5545278 -2.4167714 4.0004697 6.2358713 -0.9492143 2.9033108 -5.381487 1.6227235 -8.916348 -1.4840012 2.3000073 -1.2535133 -4.2460184 1.017087 2.9410605 -1.0026659 4.370942 2.1473079 0.5206118 0.2570599 3.0884414 0.79548913 7.626543 -0.52697897 2.837045 3.9997325 -0.546327 -1.1855501 2.6325932 9.58385 3.2441015 -0.17123881 4.430995 -1.3818333 2.9006972 4.1869617 1.5430903 -2.7213144 -3.758959 -8.3226385 -0.5764062 2.7415383 1.9826174 -0.54977065 1.9396827 1.1945968 0.9722618 -4.4182277 -2.227619 3.0852098 -3.4600725 -4.87391 -3.036471 1.4321944 1.5745199 3.084239 2.084059 0.1998448 3.6074486 0.5010902 0.57794166 0.9125644 0.6731509 0.5931975 -5.3158135 -6.1135855 -1.4454956 -1.7158544 -5.9922643 0.37542275 0.55273575 -2.4711964 -1.760173 0.565542 -3.8375158 -5.411389 4.15848 1.9272726 -3.0440278 3.0946345 1.0465 4.9490256 2.013183 -4.7960215 0.5985907 3.2664611 -6.2329383 -1.1980311 -1.0468177 -1.4134318 -3.2109818 -2.9004345 1.4990314 0.30763024 3.6873739 -0.70016116 0.052527964 -3.8053253 -1.1991861 5.01653 6.365976 0.9309725 0.5398492 3.3479292 -2.3272722 0.07143831 -10.428824 -1.9179189 -2.1624928 4.8509107 1.4738896 -6.53711 -9.003193 -1.6487195 8.212978 3.3354726 3.1637366 -3.7256074 12.341681 2.3159719 -2.73898 -10.409255 3.279445 -3.0700524 2.0124037 6.069394	Corianin is a sesquiterpene lactone containing an epoxide group and two tertiary hydroxy groups that has been isolated from the fruits of Coriaria ruscifolia and Coriaria japonica. It has a role as a plant metabolite. It is a bridged compound, a diol, a sesquiterpene lactone, a tertiary alcohol, an organic heteropentacyclic compound and an epoxide.
54698088	1.0815284 1.962254 1.0643486 -5.7156987 2.3190084 -4.2039876 -3.456283 6.3706613 -4.2196345 2.7795846 5.7360287 -9.288584 1.5530589 2.260167 1.0335335 -3.9236076 0.10061919 4.4287663 -9.809997 0.06950953 -5.306737 -5.2852263 0.5295567 -11.439074 -0.3678463 5.87382 -0.5022366 7.697776 -5.7009263 -4.5310163 0.25767756 -3.8483562 1.0008978 5.026449 3.900205 5.393248 -3.4395745 11.050135 -1.8401896 4.194064 -2.375792 -7.063269 0.1562422 -3.964108 -5.8128257 -0.8465229 1.120316 0.6928014 0.8501229 7.051197 6.6990056 3.0082092 4.6418824 5.414962 1.7129214 -4.483422 -1.1111326 -3.8353097 0.20815782 -2.0193257 -3.3470316 -8.953834 0.027834825 8.940741 5.7834425 -0.09317556 -0.79370975 -0.34241575 1.9990857 -0.2137007 1.0026164 -3.1058905 -2.4603934 4.913534 -2.5656054 -1.533697 -1.9441123 8.307582 3.3415198 2.7938325 -4.120787 -2.8120282 1.5607902 4.530684 1.8166988 0.004864469 2.9166894 1.1817423 11.491496 -5.507836 1.5009466 3.3213365 3.781411 -2.0126297 1.2142545 -1.3301321 1.4039229 0.59521407 2.5316148 6.0635233 2.8272822 1.1125181 -5.588824 -0.56736416 -4.740394 5.2582645 2.401257 -0.28419626 3.9999766 5.5487294 -4.9596186 4.18766 -5.821822 -0.9653406 3.1653342 -2.2461638 -0.00010660291 1.0687865 5.43705 9.707188 10.20583 2.9739618 -7.032119 -2.3953009 5.1996837 -12.451906 5.516255 8.882354 0.59656256 4.6452885 9.432454 -5.1343956 -4.839481 2.5110614 8.670147 0.5855738 3.4801075 1.699835 9.876011 2.4685893 -6.2461452 0.5647736 -0.62706053 4.945502 10.906111 -12.259215 -4.0988717 7.36794 -8.098148 0.77286184 5.5215693 -1.237274 -8.982703 2.709004 -6.0749083 3.6291757 5.847331 7.2552905 9.409181 -3.0744212 -6.508442 1.8253696 -4.611956 -7.177851 8.999683 0.3943876 6.6715865 8.218022 -3.4648607 3.4060645 3.112726 7.3307614 1.1154304 -0.13257222 -1.3389331 -1.3327459 11.014342 3.01158 -10.228937 -7.5132647 2.6488006 0.54165393 -6.632619 -0.42943823 6.4603114 3.0724652 -3.4565082 1.8050413 3.943007 7.1119018 3.4204583 8.410381 -2.8443925 0.34862578 -2.9035177 0.40142098 1.001018 4.5219073 2.9051478 0.3258837 -5.05573 -3.8248322 2.7269495 3.4752264 -0.4905822 -6.3589334 0.07974341 -1.1616817 1.2729366 0.82156426 -3.7609825 1.3982533 4.877561 -6.8658733 1.1275743 -0.76856095 -5.55873 0.89088947 4.454408 -4.310199 -2.5402722 0.59451544 -6.1858025 1.6558073 -14.776432 1.1739076 -0.66287225 -1.9425995 -4.357467 2.1030233 1.2161845 4.834683 -1.8685778 -4.0054064 -1.7335596 0.17790933 7.4553623 1.868384 -1.7888267 0.26671192 -0.15023346 -5.051667 -0.24078898 -1.3544185 3.2628772 2.2485325 4.2823324 -1.8398665 -4.2329845 5.172995 4.8086195 1.3735366 0.3481329 1.7313449 -0.962567 -2.5405407 5.1195493 -6.963978 -5.5710154 -6.5944653 1.3826147 -5.392925 -2.512889 -0.42886513 0.91052175 -0.22388932 -0.3930175 -5.59913 5.4618497 0.8944917 -2.702237 -4.658102 0.784882 5.5291305 3.332232 6.3449507 -1.5844009 -1.100392 5.9856014 -3.8997374 -6.9127154 -3.7675097 -4.2676105 0.40667248 8.37326 1.6804006 2.4305682 -0.7532981 7.4872303 5.312395 5.5265713 2.6556304 5.993806 -0.38589925 3.5868163 -6.4706907 5.3102713 -2.0338876 2.8773267 5.0472193	4-hydroxy-6-pentadecylpyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and pentadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
102424	-1.0476372 5.3679037 1.2471958 -2.8274214 -3.8791468 -7.5885253 -2.372748 1.2988302 -1.4187064 1.2931272 2.8065364 -5.0893745 -1.1165268 0.089645915 -0.8518795 -0.12955108 -0.28268147 -1.1324339 -8.37687 3.5171437 -4.2294602 -5.2181 -1.3243915 -4.871728 -2.4608846 1.7284744 2.2894332 3.019733 -1.9807404 -5.2036476 -0.017886996 -3.334071 -0.79209083 3.6715252 3.4209232 4.0827746 -1.469336 3.5151293 -1.4526459 4.2972536 -3.2699988 0.32518727 -1.1797347 -1.233273 -3.0544407 1.4741443 -0.06594506 2.5947647 -2.525994 4.383267 4.261298 1.4129047 1.0928625 1.8782823 3.097093 0.8462902 1.8268906 2.281013 -0.70232576 -1.7320344 -0.15987168 -4.2637415 3.4784784 4.012327 -2.7986512 1.014062 3.6903942 0.89445996 -1.0605628 1.3005085 1.9729656 4.9550605 -3.430323 0.18004683 -2.894629 -1.3096328 -3.5960038 0.7455321 1.067926 3.26402 -3.410198 -3.6486545 -0.13488695 2.1745281 2.5813832 -4.2482476 1.7064012 3.1512077 4.5555425 0.78802824 -0.31189644 -2.8445823 -0.38576427 2.6888525 1.1508764 3.4990768 0.80339736 -0.035489857 -3.221923 -0.23440471 3.3686018 -0.24096079 -3.9150949 -4.264102 0.6420586 -3.0159757 -4.118467 3.9888394 -0.52437174 0.9672458 -0.61204004 -3.4300823 -3.0845165 -0.81721056 2.5922515 -1.5607774 -1.5708058 3.3806798 1.975916 3.0333107 0.9709781 1.5792148 -4.552633 -0.9231411 0.320758 -1.6004589 4.4091525 6.2507825 -2.4944634 0.95924294 2.814235 2.435248 -4.656396 2.7805252 5.5216107 -0.9717262 -1.3547179 -0.6232085 8.344069 0.26776493 -2.6098275 -0.6959252 -0.35827094 3.6874237 6.5076733 -6.880286 -1.3019974 2.5224335 -0.6420803 1.2780612 0.7605369 -0.0347151 -5.8243103 1.1679432 2.3714983 1.5694851 5.2816772 3.1613247 4.466006 -1.4746175 -4.8152223 0.4796693 -0.7417652 -2.6831853 0.8393111 -1.0879247 7.663907 0.5018609 -1.9707948 1.8746642 -0.45219105 4.398335 2.580287 -1.4097985 -2.2639735 0.7998053 7.3094144 6.6252356 -3.0000594 -5.727235 -0.45087093 -2.1189532 -5.918437 2.2169223 1.9238043 0.04044556 -1.1024723 0.15089837 2.8472762 1.8049457 3.2199063 4.185176 1.8642638 -1.444918 0.48562905 2.118053 3.458 1.6583673 -0.16281475 -1.5023144 -1.480189 1.3450855 2.334524 2.572505 2.1891737 -1.0322578 0.0944875 0.47654706 2.8234422 1.6581807 4.101401 -0.4701147 -0.04994434 0.91999876 1.1200163 2.1102324 -3.3722036 -0.22321075 4.407778 -1.6183224 -0.97192585 1.6256787 -0.71109647 3.478115 -5.3602176 -0.115927845 -1.9952631 3.5602913 -3.142517 3.3681672 1.241028 2.5738113 -2.3418708 0.14544018 2.4463449 -2.5309682 1.4193041 -0.23865077 -4.1295257 -2.2922385 -0.18780313 -0.09418468 0.7818835 -0.97296447 4.6793923 -0.8833581 -2.6119902 -0.5771352 -2.1228666 1.3567777 4.4468074 1.8088963 -0.87871134 3.3533256 -0.16446924 -1.4784051 2.0467312 -1.9391716 -0.10656334 1.848453 1.1623077 -3.8676825 -0.056354374 -1.3238838 -0.34487164 1.2501304 2.8335614 0.22451179 3.5571296 -3.8201573 1.3080971 -0.05567217 -2.4088795 0.87425303 5.362833 4.079827 -1.7583189 -2.9204373 -0.4876612 0.39223593 -1.646426 1.1247727 1.3633165 0.44471878 4.839706 -1.3650906 -1.2801701 1.4900503 3.7177622 1.5864551 3.9347308 -1.7491087 4.9072466 -5.3773 -1.3352442 -5.2070374 -1.8570313 0.21155278 4.242004 2.518962	2-dehydro-L-idonic acid is a ketoaldonic acid. It derives from a L-idonic acid and a L-gulonic acid. It is a conjugate acid of a 2-dehydro-L-idonate.
134160259	9.780262 10.41554 -0.79827577 -10.1578455 -5.344353 -10.507252 -11.395139 2.2067153 -6.750076 15.04956 15.311837 -14.000113 2.8841689 10.356758 2.232839 -2.5237403 10.737303 2.429624 -17.137684 6.8835135 -11.069901 -9.350836 -8.77326 -12.463391 -13.999301 8.350131 2.4857354 27.851673 -7.2848167 -11.513595 2.4424183 -2.9346368 -6.496667 10.513922 22.863327 6.5399537 -4.9091344 14.958156 -8.828438 7.172068 -3.3289611 -8.039676 10.012171 -2.389754 -11.188639 -3.2857459 2.9771466 0.59710103 -3.3387113 11.478002 13.595157 0.57057416 13.116722 3.7381039 5.8406262 -1.435736 1.9430497 5.650607 -1.1560881 -4.217281 4.7962184 -19.189148 -3.128302 24.561357 0.52061135 -0.14507085 3.6794212 2.7554197 7.6934 -10.930972 -3.07402 1.557997 -10.889657 2.113526 2.2697833 -3.0699694 -5.4201617 17.835268 7.620039 7.5949273 -8.852422 0.54843175 1.6328189 17.966263 5.4028134 -8.9423685 5.5084286 -3.621573 26.0763 -14.148449 5.621308 2.5317774 5.0538096 -0.49127603 -3.8147178 5.098497 -2.3203597 2.3282976 -0.5557333 4.9947352 4.412949 -6.4323955 -13.5251 0.07333338 -4.4721756 10.625836 -8.319287 -7.7341046 -1.9144876 16.476276 -13.877297 4.350848 -7.189188 -3.3179364 4.1222024 -3.8427637 -6.002672 6.8256726 12.366139 17.680628 17.600674 5.7671404 -1.9846148 -1.1765671 14.170275 -30.138062 18.914112 18.099377 -7.6659184 17.321497 18.475237 -7.6429973 -13.69114 5.1145105 14.377567 -2.2494302 8.614737 6.2366557 20.529436 9.148474 -12.23938 2.0420144 2.1217973 9.492978 9.56274 -22.844831 -9.575847 14.67137 -13.939501 0.6010583 -4.408816 -5.539831 -15.448222 5.9352555 1.7737375 -0.9400824 6.1143517 14.449609 21.171818 -5.2024965 -17.910633 6.7782507 -9.666354 -11.933986 -2.9352913 -0.7940298 10.044858 12.317908 -8.738803 4.3008595 0.7736219 12.792409 -1.5934612 6.26103 -4.134097 -3.0007763 11.756418 13.660048 -14.349815 -9.098868 -0.45465606 10.3783245 -10.050605 0.01866354 13.874432 4.374841 -4.8026595 0.0427066 8.388443 13.611987 8.250349 20.02148 4.207049 -8.297436 4.626514 4.5460725 10.941408 7.172535 8.777124 7.2376895 1.1940992 0.76936716 10.467611 9.185297 7.892094 -0.05213307 4.453847 -3.2280622 3.7452188 4.721535 -4.749918 -2.642696 -0.22768298 -16.534231 2.9198332 0.3378334 -0.17164052 -9.29325 6.1087556 -3.8507864 0.9083291 2.9493504 -10.871416 4.4339623 -17.78068 -2.3646934 -11.473033 0.6616519 -6.559318 14.150731 3.8965204 0.8563508 2.007605 -8.2302885 6.6046443 3.8427935 15.780295 -1.1494349 -6.3156857 -11.449505 -9.482241 -2.4264839 0.8327073 -0.45369348 -4.1043696 5.2322097 -1.5786688 4.059749 -7.3956056 5.333747 10.645524 1.6694001 -3.1688962 4.502857 3.0875924 2.497435 14.334706 -8.303248 -7.0079856 -1.2741717 -2.0725472 -2.0928636 -8.372751 -4.1710496 -0.5673071 -1.290561 5.644827 -8.13932 13.64467 -3.897964 -7.2238846 -6.9211974 -4.96718 9.553922 7.133155 9.179393 -2.668509 -2.0154715 7.3788013 -12.916958 -17.79833 0.8933639 -4.304117 2.48191 10.082132 -0.37448135 -9.945972 -6.348793 16.358185 11.819271 9.444447 2.7089658 18.077301 -2.6638832 -0.352646 -15.659935 4.6971955 -2.4366686 2.0948963 7.709512	Cholesteryl (5Z,8Z,11Z)-icosatrienoate is a cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of (5Z,8Z,11Z)-icosatrienoic acid with the hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.
76961882	-1.7063122 6.7353306 -3.9022617 -2.282791 2.1201656 -6.9401317 -11.758663 1.6606214 -2.3100207 0.45761913 6.653634 -5.8429074 -0.32123655 9.55756 3.5845168 1.3134238 3.3376238 1.7165027 -9.926302 5.9813137 -7.4577646 -0.11899487 -1.4105178 -5.451707 0.65924084 1.909405 -3.7713718 9.085537 -0.037300214 -4.2806773 -0.49121943 -2.49147 6.36409 4.618786 0.3434109 3.137239 4.7488956 1.7075747 0.560122 -2.613079 -5.27928 -0.7369311 4.19754 -4.9438124 -1.2309581 -4.9518743 7.7364073 -7.456004 -0.77129114 1.7970587 5.3143373 -0.50236815 6.48252 2.3700588 -0.46469337 3.3868797 -5.3593974 -3.5839589 -5.915731 -0.41477668 -1.2373595 0.06441021 -0.64773774 3.1942027 -0.6887887 0.5882561 -0.8251597 2.1682289 -1.7706116 2.8486502 0.5865692 5.2198887 0.60979825 -1.9652685 -1.053226 -1.4423299 -3.370715 7.078801 9.215378 7.5181646 3.5126016 -2.587702 1.6430298 0.7658706 -1.6914061 -2.8154712 1.802385 -1.94486 11.129634 -3.808104 -0.9210138 -7.837071 -1.2525358 1.182897 -0.6321957 3.1766756 -4.5238724 2.379973 -7.1994314 -0.55488163 -0.7711984 -5.3964195 -6.7048316 -2.180592 4.4567895 0.57709855 -0.7308738 -4.234691 0.13262348 4.114538 -2.0796318 -6.393836 -1.5216925 -4.1453776 7.1341424 -4.9074035 3.7653863 2.2883542 2.2309482 5.4142375 3.1321378 -3.2814832 -5.3200216 -0.7281619 8.598094 -6.2332177 6.817827 4.4750304 1.0256101 3.1390512 3.0376322 0.6932382 -9.749607 3.0432231 9.89677 5.883415 0.047812983 -2.9599109 2.5869184 6.070176 -0.85119313 0.27784196 2.3109078 2.4200842 6.6612945 -7.8903317 -3.5950234 3.445744 -7.6791964 1.836451 7.8842177 -5.2014585 -10.981511 0.55417264 -0.60497504 -0.43425894 6.2996674 -1.3703252 -0.94154906 -7.612352 -0.06431849 -1.4320972 -7.90666 -3.5136623 1.2301021 -5.87079 12.366914 3.5491068 -2.376067 -2.9222806 -3.9065218 -4.032913 7.919019 -2.9582283 4.089406 -5.542502 0.25102514 -2.479959 -4.1319757 2.740824 6.122499 1.483963 -4.7891498 -3.3207152 7.523093 -0.9001809 -7.246237 2.8314474 -3.857617 -0.5062692 10.9817705 -2.0591621 0.015927102 -2.4169528 -5.9940495 -2.7278728 2.8576272 -4.1356707 -1.5381593 -1.8853304 7.207864 -9.539463 4.13004 1.7038745 1.3941414 3.14663 -0.36544666 -3.0564895 5.710839 2.410263 -2.1980271 7.796042 3.4228568 3.3042362 5.4801354 2.0300593 -1.5903785 0.9807604 -4.084961 -1.8016068 6.7956 -13.672837 -6.533283 -4.0665107 -4.804702 -1.5242238 5.040312 -7.3131924 2.683592 -5.2627993 4.1126995 8.031269 5.0087147 -0.27518314 -2.3968558 1.5359689 -0.63390297 2.3857803 -0.52775425 0.83162415 -0.91350174 -9.764392 -6.1497397 3.014169 -3.2819617 -2.150693 6.9759426 0.9831515 -5.931664 -1.3311701 2.6179776 8.097171 6.4207535 -2.146693 -4.5298505 -0.11066659 4.9532576 -4.311524 -0.13551861 -6.125925 -2.6479938 0.83912504 -4.6412845 4.71892 -10.407013 -4.2813473 -3.551758 0.45378742 0.92551064 5.8556824 1.9062904 -3.4268765 1.5296725 10.258088 12.20891 -7.3622947 3.995918 4.7859836 -5.1850376 -1.9635388 -8.894173 -8.675914 -5.330329 6.6902914 2.9076176 -3.2544127 2.3742394 -3.6454291 3.1940393 -1.0163025 0.9005595 3.2116609 5.4644923 -4.462145 3.8271513 -3.0020928 1.9580635 0.7591706 -0.24460779 3.3210216	(R)-eberconazole is 1-(2,4-dichloro-10,11-dihydrodibenzo[a,d][7]annulen-5-yl)imidazole that is the (R)-enantiomer of eberconazole. It is a conjugate base of a (R)-eberconazole(1+). It is an enantiomer of a (S)-eberconazole.
5282148	-2.5468125 8.717071 0.57539546 -4.296907 -0.03316183 -18.31573 -6.431076 4.3778877 4.0198936 2.8579311 6.6588626 -11.330866 -3.3464465 12.824278 7.641137 -3.1315272 7.621629 -2.0840316 -23.249113 10.5200615 -6.6918592 -11.774393 -4.449043 -10.427618 -3.5833004 0.28888273 -0.46165824 11.423955 -3.3580441 -7.547982 0.0933045 -0.5700438 6.0928473 7.8645597 8.501288 5.1400194 -1.7191807 8.876476 2.451345 0.5702662 -7.0817394 5.84689 -1.3823471 -7.455064 0.090905786 -3.8528905 7.4330783 -1.8793159 0.06121601 14.571586 11.583147 -0.85171413 7.403972 5.8420324 5.597129 1.4638114 -6.26992 -2.9773178 -5.7863617 -1.4384248 -0.67723155 -5.694033 -3.5163367 5.023206 -4.2666297 1.1824179 2.9762173 3.2139025 0.62826777 2.0475283 3.373099 2.233067 -5.4561887 4.6449347 -2.7298415 -6.775694 -15.78927 15.823494 6.9024887 10.099533 -2.718257 -9.4512 -1.6941411 1.7619436 3.6308239 -1.905849 1.8596225 0.18677685 13.444342 -7.219756 -3.0655155 -7.356984 0.19790524 2.905961 2.398429 -1.7689214 6.775347 -0.22708453 -3.5164285 -1.3254001 1.1265538 -7.8037 -13.104835 -3.2777605 7.2173095 3.685491 -0.20441043 -7.6534915 2.8272266 3.4786572 -6.587844 -0.33596492 -4.073016 -2.2318366 13.040406 -7.3452897 0.4530878 2.2191982 7.0980268 10.190427 8.797148 -0.23231257 -9.840179 -4.708077 10.443153 -16.989588 13.513007 10.40494 -8.708558 5.7981386 4.8235583 2.7856882 -11.904711 8.58039 20.245575 8.410105 0.1466861 -4.5861087 10.369726 13.902608 -6.5924606 -1.8255839 -1.6678824 7.083407 21.243456 -12.350881 -4.8431053 7.284558 -10.877508 2.7449179 14.293158 -2.385855 -18.336918 3.3605146 -3.9196217 5.7313795 14.457529 5.850036 11.107608 -11.283417 -12.9882965 1.3734553 -5.9897213 -4.916112 11.7515 -5.6107187 24.71557 9.389979 -8.60289 -2.8989031 4.695712 6.4569325 10.453978 -2.7519302 0.99909794 -1.4525119 11.49851 6.826724 -6.7103186 1.6112216 2.2919536 -1.1306794 -14.669952 -2.96636 5.3526273 -2.2692306 -6.172624 0.6075663 -0.4814325 0.35815442 9.804127 1.1045758 3.2748013 2.6437204 -6.4906764 0.028395131 6.592294 0.46682405 -0.95157164 -1.1993895 -1.8237214 -9.452216 3.597527 9.492073 1.3210925 0.27360418 -2.239712 -0.73111516 5.4836426 6.9079247 -1.8054402 5.3775473 -1.6623795 -2.2864697 4.6863146 5.3795333 -4.1603966 2.767779 2.975531 -6.1590424 1.2400863 -7.8401904 -8.942442 2.2826126 -9.5366335 -3.9240367 4.47908 -0.17282577 3.3968604 -3.8961725 4.472308 11.296209 2.7009873 -4.188797 -5.722255 0.3491281 4.5423255 0.43807235 -6.4185925 -5.106559 -0.6858491 -7.061087 -6.3496323 0.3453443 4.4601827 -3.5553133 5.402814 -3.242938 -5.6879296 0.4154169 4.2389507 7.0090446 0.83378315 0.48903033 -1.5303569 3.4230583 4.250554 -12.274151 -1.1330146 -6.6295066 -4.2366834 -9.345231 -3.9829235 4.6249504 -7.1237597 -1.5803982 0.3700456 1.7203519 3.0478873 3.7951715 2.9987407 -2.1371927 2.5221834 11.623708 17.843775 4.5415573 2.3922775 0.5470429 4.1677475 1.1599787 -9.825433 -9.2224045 -4.844886 7.0399013 8.725798 -8.123662 2.660046 -3.8835313 13.524081 2.605526 4.42139 -1.1114627 17.051424 -3.178093 4.914713 -11.470827 1.7488477 -3.5365007 6.0160537 9.414512	Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) is a glycosyloxyisoflavone that is biochanin A 7-O-beta-D-glucoside in which the hydroxy group at position 6 of the glucosyl moiety has been acylated by one of the carboxy groups of malonic acid. It is a member of 4'-methoxyisoflavones, a glycosyloxyisoflavone and a beta-D-glucoside. It derives from a biochanin A. It is a conjugate acid of a biochanin A 7-O-beta-D-glucoside 6''-O-malonate.
129626777	8.16764 14.84325 6.1333923 -18.95813 6.8721232 -13.652878 -7.2344537 17.05782 -12.938453 10.400706 16.843271 -20.073872 5.46035 -9.651966 -4.137109 -12.174727 -1.1098754 16.174404 -25.924664 -0.120655835 -14.917999 -10.133927 -0.16448566 -34.67029 -8.469287 19.99221 2.108036 23.673851 -17.322128 -16.123592 1.9203066 -13.167375 -3.4051294 16.419865 19.971006 15.438742 -11.838087 38.647816 -5.496894 18.509798 -7.6795354 -22.337446 -3.0866132 -9.252592 -28.698065 -0.2945143 -5.495752 8.742322 -2.8126674 16.61313 21.459965 10.022596 16.068192 15.469582 14.463325 -20.769064 4.2031126 -4.412933 -0.27529913 -9.872187 -4.664951 -27.901012 4.5209527 34.089096 15.220376 1.9300934 -0.55880654 -5.0424895 12.561336 -4.2418833 -0.499457 -3.1807463 -15.35242 17.288364 -5.7234936 2.2026541 -5.831091 16.551607 4.3989663 5.0026 -18.53718 -5.914241 0.14016011 18.046768 5.3282895 -0.50536233 10.022311 9.962811 33.41486 -17.933449 6.5229692 17.467197 16.94862 -2.0274892 0.10461502 -3.5926416 8.511789 -3.291957 16.72212 19.503786 15.8778 14.22415 -13.964291 -1.835604 -24.981796 12.76189 6.046052 0.71081054 9.758335 27.67441 -14.011536 13.287373 -23.38534 -3.4019368 4.6340003 -0.13132484 -6.1599154 9.638227 15.75479 24.443533 32.05633 8.741457 -19.55336 -1.9591824 12.318858 -41.62152 22.511452 29.784693 4.1620126 21.440847 31.846495 -18.544956 -12.199837 14.501237 21.506872 -6.99894 12.725948 8.785974 37.46866 2.1605816 -16.950027 2.3821676 -0.20883082 13.774907 30.811195 -41.97175 -12.529359 32.08507 -24.498978 4.7110248 10.323627 0.70537007 -19.021166 7.3889246 -15.391602 10.870999 18.253248 30.587778 41.752773 -4.6732526 -29.756624 5.3747835 -18.76685 -19.679132 22.104834 0.7125151 18.257925 26.015495 -16.49515 19.439941 13.111014 24.141815 -3.1913195 2.862809 -7.2039495 -3.4720938 38.880802 14.29676 -31.816153 -33.890373 4.109749 3.7909935 -12.815127 4.4329767 20.485312 13.421907 -4.536635 1.760839 13.557382 22.636219 6.640609 36.237724 -6.1406813 -2.2479413 -2.2627885 3.7065415 4.9888196 18.365242 11.812756 4.415999 -21.479664 -3.9508405 11.119027 12.090683 4.9882627 -19.089342 2.638973 1.5163449 0.91014194 5.2468452 -12.379539 -2.7222018 14.253689 -24.973719 0.93020844 -1.5048991 -18.93866 -4.362929 26.39589 -8.082444 -10.027677 17.165707 -16.167463 13.801064 -48.847736 5.701316 -14.419684 2.1474185 -16.856451 18.02013 1.6247637 7.2297463 -16.678856 -15.0441 2.5230553 3.0672019 33.166454 -0.20987335 -12.388825 1.8412174 -0.795676 -6.3333526 9.61641 -8.145297 9.640099 7.6947403 6.88554 -7.6092334 -9.670248 21.417429 17.630404 -3.0229843 -2.2497268 2.9980478 3.494948 -7.1406193 16.966446 -22.28617 -17.954512 -12.113987 5.4928203 -16.64824 -2.1695924 -12.753131 18.101694 -1.7157938 2.2138572 -15.909489 20.799831 -10.549002 -14.412055 -8.778732 7.3118978 4.620074 4.8654237 31.257668 -12.4629 -15.524708 19.427673 -10.272226 -12.371343 -3.1847353 -10.471964 -6.7328057 23.936203 10.449022 6.0642447 -5.5867276 17.544502 12.975947 23.923252 5.0862465 16.465593 -0.8523427 11.938507 -19.352682 13.602075 0.31943774 11.614508 15.323077	N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine is an N-oleoylphosphatidylethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a conjugate acid of a N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine(1-).
132472355	7.7381268 13.800498 4.351231 -9.565564 -5.671445 -12.844351 -9.602156 3.5523233 -14.244773 10.736102 18.49858 -9.215812 7.0163894 4.5144343 2.5305307 -8.2887745 4.254425 5.7599697 -18.796303 7.0119214 -8.023503 -8.343574 -5.7067685 -11.825933 -9.122924 7.508961 9.986562 14.942177 -6.3153605 -11.086607 -2.9788332 -9.053131 -6.180623 8.043777 18.877499 9.508457 0.64726174 5.871834 1.5093688 8.210788 0.97524756 -9.891247 0.34995097 2.0727007 -9.62746 7.1926656 0.4872364 1.2674513 -6.7530236 1.9524282 13.671185 7.037482 6.7707863 7.7223053 1.6535269 -4.1073475 -1.0468724 1.6721965 0.72736824 -6.3722286 1.024804 -9.139558 -1.1533791 10.837273 0.14005429 2.0731704 6.0184865 -0.23112741 5.4011965 -11.916769 10.079673 2.6207974 -8.662303 -2.3042645 -5.435547 3.908293 -9.462948 6.949901 2.183061 7.0716543 -5.9635324 0.39617187 2.3104875 12.888853 2.8370414 -4.2263494 -4.2739325 0.30563512 9.292104 -3.069381 3.8285563 2.8815725 7.0965796 -1.1610912 -5.3386054 4.8998747 -2.2624784 0.739899 -4.993638 2.1190705 7.3829355 0.083788946 -7.8851976 -4.802877 -5.9830894 4.313436 -4.333197 2.9640658 3.4323463 6.2008777 -6.2341843 -5.350145 -15.04934 -6.636478 -0.28903744 0.67488897 -9.562749 8.201194 8.493097 11.652801 15.235623 -2.4550214 3.7877614 2.6184065 9.759839 -19.796183 13.956177 15.997791 -6.0487785 7.476456 12.398249 -4.0796494 -6.8855634 3.4001577 9.604754 -8.2975445 1.6369996 -1.5232357 16.737448 3.4802725 -0.7820506 0.28169268 7.2841067 10.611573 12.718838 -17.198652 -2.599192 9.627979 -6.648737 -2.988788 -4.038276 -1.7960083 -14.551904 3.3122222 3.686116 -3.8646274 -1.8065208 10.680449 14.198255 -2.7045357 -13.469874 11.905564 2.237441 -8.368635 10.146613 -3.5590045 5.532807 11.395134 -3.8473423 6.677177 -4.705385 13.338972 -1.6707599 2.1024177 -2.9524026 3.666497 17.03819 4.953841 -4.1753635 -9.034191 6.550089 3.0973485 -11.481246 -0.7676352 6.491612 2.890311 -9.315902 -2.3684492 4.8118577 8.64349 7.2251315 16.365412 2.417977 -7.3801064 2.5927322 9.111296 8.9386425 2.3991387 8.149483 1.1225051 2.518953 3.5350661 1.8281293 -0.8313258 3.799748 -4.3609586 2.5939572 -8.656757 8.557706 -3.7551737 -0.0926705 3.9415653 8.459186 -5.8729877 6.9659123 -3.0681965 -0.42897633 -8.370548 6.677796 -2.6760406 -1.1599442 11.238983 -4.9420633 4.3172812 -18.192123 4.4931417 -9.226326 -1.4521211 -6.415007 9.1775 4.481164 5.540371 0.70722955 -5.5000377 8.248747 -5.657587 6.4094524 -7.427763 -7.588118 -11.826037 -2.6384504 -2.2490294 0.8506068 -9.229656 2.2793367 6.324772 -6.7835293 0.90375584 -8.212532 11.8409 11.482935 5.6958017 1.3581121 5.4670787 2.3450658 -7.4658237 13.48792 -2.4338813 -8.903055 -6.1546235 8.560392 -8.107294 -4.249103 -5.4595757 1.8982646 7.092316 15.36104 -0.5901114 14.113007 -3.2224712 -5.0842943 -1.7774259 1.5191498 4.544629 4.244878 12.361762 2.8431244 5.223471 4.6428285 -6.6215105 -9.988243 9.259743 -7.490932 4.7889333 11.824642 8.257388 -0.900392 -0.8376145 11.053674 8.47143 12.180189 5.1463604 4.9038167 -5.406601 0.7110666 -1.5805781 -2.2482162 5.0406723 6.789624 1.3952154	(8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-) is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a dicarboxylic acid monoanion and a docosanoid anion. It is a conjugate base of an (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid.
454064	1.3672495 1.8860902 0.7158365 -4.3212953 0.8911861 -3.7570212 -0.9572464 4.240217 -3.524155 2.3040254 3.136927 -6.142038 1.0541407 -2.970564 -1.475292 -3.0720627 0.0024950206 2.741312 -5.9179206 0.23784392 -3.2833145 -4.1313047 0.11947894 -9.0373335 -0.86845607 4.681347 0.98381764 5.3770986 -3.9368896 -4.7345257 -0.4480725 -3.7773297 0.24785444 4.4473677 3.0742865 4.715433 -2.9650037 9.7289915 -0.73046356 6.4901075 -2.519607 -4.316271 0.15269548 -1.3368735 -6.992863 0.43522003 -1.4445375 1.6670653 -0.69500387 4.4090466 4.483295 2.5411553 3.4961712 4.774225 2.7749863 -3.5972667 1.1477076 -1.4707576 1.0119362 -1.7747631 -0.98916364 -7.05821 1.0837233 7.732334 2.3941016 0.56637925 -0.10704709 -0.28387928 2.6713226 -0.7868352 0.99121237 -0.33617085 -3.509687 3.353084 -1.2327181 -0.795946 -1.846306 3.1290789 1.1335963 1.3397945 -4.130501 -2.874364 -0.20837913 5.047583 2.1176174 -1.0000232 0.6193262 2.387837 6.764053 -3.6621585 1.2111484 4.8165383 3.6148465 0.8280302 0.30429465 -0.4179932 1.3872774 -1.2840911 2.4899373 3.6013396 3.0623312 1.9639018 -3.8585575 -1.4134655 -5.941887 3.004004 0.046024278 0.07036466 1.9536697 6.1297145 -2.7533617 3.1779401 -6.091077 -1.1575314 0.4704689 -0.47270516 0.35753295 3.4483154 2.8753233 6.2815194 6.768194 1.9555107 -4.333862 -1.686087 2.0088172 -8.555581 5.162706 6.609559 0.4700453 3.817224 7.31183 -4.142185 -3.7196944 3.5083628 4.969538 -0.94862866 2.6121178 1.9932818 10.450691 0.693448 -3.9687126 0.867336 -0.61542916 4.0551147 7.134783 -10.319905 -3.8502789 6.50435 -4.4087663 1.7032318 1.8756373 -0.11911376 -4.941277 1.5292956 -3.188216 2.4772592 4.8958907 6.3380156 9.810586 -1.136738 -8.04338 1.6061858 -3.4008586 -4.981127 4.2981024 -0.7559918 4.8861604 6.2790174 -4.0717587 4.512103 2.5677524 5.660146 0.6193916 1.394489 -1.5376986 -0.035532996 9.615531 4.307382 -7.5433693 -8.255264 2.1588612 -0.092331186 -4.505139 1.3477952 5.584942 3.2958548 -3.2339864 0.6220506 2.5776184 5.7558765 3.0808966 8.000553 -0.85361177 -0.637347 -1.3435503 0.84306365 2.2136703 4.8586745 3.4071405 0.12618753 -6.1409593 -0.82371473 2.1682894 3.146899 0.040503222 -5.0183525 1.2030486 0.75607455 0.43055996 1.5481846 -2.34175 -0.31138137 3.7317207 -6.274755 2.2635095 -0.97195363 -5.674636 -3.0105994 5.65154 -2.0134704 -2.299356 5.7674575 -4.690549 4.253664 -11.532633 2.1109564 -3.0410419 1.7825162 -4.894627 3.8277366 0.6986825 1.2457769 -4.568459 -3.5894387 0.35475546 0.8907627 7.1770377 0.051308393 -3.861771 0.37805504 -0.14620264 -1.3100768 1.0424758 -0.55722713 1.9203618 0.14569193 1.9366124 -1.165713 -3.4233425 3.5843053 5.246009 -0.20107518 -2.1613941 0.8651684 0.29871237 -1.9621494 4.9355254 -4.0445733 -3.971763 -3.894645 1.3191196 -5.380371 -0.5662072 -2.7660966 2.8332453 0.5387486 0.91716576 -4.596652 4.527048 -2.778463 -3.5017104 -1.9235492 3.00797 3.297107 0.28992695 5.9900217 -3.5511985 -2.6398153 2.7431912 -2.650096 -4.50279 0.29006308 -0.43404976 -2.1410215 4.6517105 1.9078788 1.9909399 -0.8808513 4.4851985 2.4099176 6.9752054 0.7624194 3.8590794 -0.67015576 1.7988561 -5.6781564 4.124639 -0.5431733 3.7673302 4.559243	3-oxotetradecanoic acid is a C14, long-chain fatty acid carrying an oxo- group at position 3. It is a long-chain fatty acid and a 3-oxo fatty acid. It derives from a tetradecanoic acid.
11349622	0.4087095 10.201735 -0.7865591 -4.1584277 -2.4163876 -13.191955 -7.82684 3.2580209 -1.0050554 6.0284824 4.881415 -3.17341 -0.024037741 5.160552 5.315193 -2.243877 5.7802606 -0.06549853 -12.82824 5.983802 -4.7200613 -5.5817475 -2.654149 -4.65517 -2.8126757 -1.8070447 -1.0148085 8.179807 -0.69410074 -7.6238785 -2.5143437 -3.7809184 2.1729007 4.1696596 3.716254 2.7152822 2.7761056 5.8078356 0.3129785 0.8876811 -6.3169446 6.295414 4.3346467 -5.9505167 -3.232728 -4.4107723 4.5999517 -0.84180504 -3.725503 6.2806697 10.603282 -1.9324778 4.5521383 1.5102037 2.2626612 -0.16891709 -5.354275 -3.025538 -5.6028852 1.4421961 4.166786 -2.653041 -1.3810956 5.636727 -3.0369325 3.5811594 -0.55462 0.9989998 0.30566376 1.0061654 -2.4855897 5.8278213 -6.4496045 3.5031657 -0.25241238 -1.7483399 -7.806129 8.162906 2.6711795 8.925698 -0.077011496 -4.5763965 0.7067008 2.151114 -2.7333477 -5.6021338 3.987968 -2.579358 9.598755 -1.5570965 0.82018876 -5.731435 -0.13089748 3.5765417 0.34430963 0.7236706 1.7629156 -0.32610086 -7.622398 -3.2787175 -1.9153011 -3.1998665 -7.5314846 -3.3593564 5.441478 1.2092252 1.2070355 -8.644282 0.14017871 2.9718966 -1.2643849 -4.047087 -2.9257357 -1.1307667 10.0388975 -4.115423 4.1120467 3.2795415 2.5730171 4.7791023 1.0285313 -1.9839783 -6.904051 -2.4363825 8.739836 -10.799293 7.242121 6.557652 -0.5572226 4.014254 5.7255116 2.8250878 -9.933401 5.8098392 10.298305 5.7164607 -2.741972 -5.412979 3.0728233 7.8208346 -2.4551647 0.720117 -1.3591553 1.9729245 13.201824 -8.771719 -3.376928 3.5552013 -7.082355 2.9553993 10.526423 -4.51738 -12.978682 3.149251 -1.0486999 2.9637766 7.0526123 1.5896463 6.165568 -8.529633 -5.9377503 -0.94223464 -4.075197 -3.1542258 3.381314 -3.3633783 17.769571 5.910485 -10.220877 -2.9867842 2.303732 2.655697 6.6781626 1.5493547 3.1793551 -3.5629642 6.3336997 3.0550313 -7.265406 -1.1078624 5.403577 0.09657568 -9.889771 -1.1045871 3.943197 0.3994779 -9.180495 3.1246479 -2.3319714 0.82009184 8.647376 -0.019003931 -0.33332103 -2.113923 -3.753816 -2.092721 9.0206 1.7944331 -0.44051397 1.5568633 -1.5066679 -9.76395 2.6838453 7.2901177 3.0385797 1.3611841 4.650749 -0.5404162 7.4772577 7.3515735 -0.930546 5.766995 0.34297228 -2.5092027 3.7664373 1.9617758 -5.1288958 2.4767756 4.158485 -3.174156 3.766764 -7.3851376 -6.1399 -0.03181538 -8.006816 -1.6577253 2.137493 0.37747484 3.3470318 -1.1485941 5.551039 9.411373 2.368942 -1.2521653 -3.4517326 1.282583 0.08111526 -0.094622135 -3.4683642 -3.6631346 -1.8272483 -3.0694504 -5.090314 1.986101 -2.1438046 -4.876775 1.1793705 -0.51402724 -6.6040916 0.20917884 3.210533 6.4515753 1.4816777 -1.1573554 -1.6109265 3.2832458 2.1836205 -5.622887 1.3117872 -2.679658 -4.8386793 -1.8294026 -5.164956 0.5196554 -5.233287 -3.946671 -2.2731097 0.26740476 1.6463922 2.0113266 2.6769154 -2.583107 1.2498323 8.851998 11.676783 -2.127513 1.3264289 3.329764 -0.19007915 0.69853705 -7.0700984 -8.062084 -5.367643 6.800113 3.7320135 -3.7009401 3.4401054 -2.7546008 4.496852 0.7280826 3.0715017 0.26640242 11.419028 -2.2114108 1.8077023 -7.67173 3.331087 -2.2959688 3.3753197 7.4069896	Kweichowenol B is a benzoate ester that is the diester obtained by the formal condensation of two molecules of benzoic acid with the hydroxymethyl group at position 1 and the hydroxy group at position 4 of 1-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol the (1S,4R,5S,6S stereoisomer). Isolated from the leaves of Uvaria kweichowensis, it exhibits antitumour activity. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester and a triol. It derives from a hydride of a cyclohexene.
102571758	-5.2879953 34.133904 14.880522 0.64247245 5.1764913 -78.03291 10.482008 3.0067034 46.859352 16.583473 0.5419533 -20.582947 -34.87422 27.9488 19.48461 -11.39884 20.128206 -29.146084 -93.546 45.95289 -23.81223 -57.099743 -45.173203 -18.778093 -39.54998 10.31273 7.936527 24.091185 4.854595 -22.686422 6.276982 -3.6475089 13.136923 33.55649 66.3469 0.3044759 -15.54842 40.091274 7.6932907 -2.2324295 -43.970337 17.196316 -9.612612 1.9177458 -15.713477 1.7989532 -0.63493454 22.656906 -4.524385 74.15217 30.164469 -11.73878 37.041737 7.2614803 60.34746 -0.6050426 -15.231285 33.06539 -17.660492 -10.275445 17.200754 -29.33908 5.2537937 26.3729 -22.030796 -0.0812704 14.564526 14.312025 0.33536607 -27.564007 2.737837 19.101246 -39.42636 20.486181 3.4880142 -20.887722 -64.440315 44.41488 -5.2196283 9.809557 -31.855131 -28.073065 -19.102503 8.87476 16.381287 -7.224733 37.815372 11.3141575 30.65641 -15.036808 -6.006818 -2.6215017 1.2367213 10.437898 -7.9505763 -18.278797 37.97766 8.190295 4.1174655 -13.6023245 37.695347 0.90324783 -53.44603 -3.0163689 31.504309 13.81442 -0.11067875 3.8678498 9.822625 20.633324 -28.266054 21.352598 14.127503 -6.953516 55.79562 -33.692066 -17.341381 15.517204 40.289146 28.945402 38.05513 12.209661 -51.04317 -12.544538 23.707615 -74.58425 62.048813 31.944288 -45.251915 32.823086 1.5856465 15.620865 -45.803795 61.230335 84.34469 16.82331 25.769318 -11.766747 57.06295 51.779408 -28.158598 0.48098487 12.651961 16.696257 85.36559 -29.81901 -28.863928 63.83022 -48.82886 10.944981 38.481274 15.806257 -39.80363 12.218084 -2.6416414 27.111961 70.00279 41.23021 74.436676 -17.492725 -67.69214 4.6169343 -36.79846 -1.4435498 22.563053 -12.307654 108.32126 27.321918 -40.913967 -1.8167287 32.136543 42.957577 33.451035 -11.593312 -12.144115 2.7874665 51.60198 44.276375 -7.2225747 -3.8945262 -40.433666 8.777517 -37.381294 -0.74252635 8.505997 -12.500776 15.203106 -32.84783 11.280135 -6.7795396 25.170504 22.570848 11.104617 22.607485 3.0634072 30.354498 7.4841413 2.3784664 2.7877624 7.320636 -1.6722994 -7.959696 24.235157 50.016674 22.9737 -1.8048859 -10.373773 2.2840724 -0.3806036 34.288296 9.701233 -9.933766 -30.45968 -14.677639 -19.960966 31.452782 -9.158623 4.0828166 23.502863 -23.280083 -12.527732 -7.085124 -1.6216682 35.965454 -15.017462 -39.11646 -38.180187 10.548424 17.777203 15.213251 1.5130379 11.71225 9.893129 7.3418016 -10.906455 4.1878943 45.00963 -4.8089185 -50.606274 -23.935465 -12.25131 -6.182161 -2.3426843 -8.530551 34.943596 7.8430915 3.0630062 -29.279688 -6.639903 -8.447299 12.237478 12.414207 -22.625074 20.39937 24.174404 34.991817 -2.3327339 -58.80063 -25.903471 14.565015 -27.793043 -23.07392 9.943572 -4.2549496 10.788318 -17.718273 28.485867 17.022894 33.515633 -8.829586 3.6824403 6.1234818 7.480248 -3.7634504 59.245796 55.951202 -6.3725247 -31.816675 26.713095 23.777027 8.025184 -15.959738 2.8833833 -0.105023295 35.82892 -36.571884 -19.173439 -17.783594 43.91288 10.331257 16.764233 -24.801682 63.617874 -5.9579177 17.905832 -51.9492 -12.767023 -12.001505 31.850231 17.104738	Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp6P-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino nonasaccharide.
93073	2.4928887 1.7400253 -1.7971628 -1.0217447 -1.858977 -0.37314093 -1.4410208 1.067491 1.1696186 2.5553138 2.8626647 -2.682678 -1.2671312 4.553511 0.05677449 -0.34876302 5.580094 -0.79097795 -4.362114 1.4789612 -1.2418004 -4.106314 -2.342227 0.28526583 -2.663468 -0.100707814 0.4793021 5.579236 -0.37929183 -2.8829927 0.40674132 1.2562356 -0.5225806 3.042382 3.7456656 -0.3538161 -0.73353916 1.787093 -2.1258364 -1.0903183 -1.9997104 1.8633463 4.6511273 -1.442121 -1.7419492 -0.72391045 0.79117215 -0.24353419 -0.11894852 1.7922804 1.8551579 -2.2521756 1.9182186 0.25817367 0.20416415 3.283015 -0.7048997 1.5078914 -1.3095758 -0.20047124 2.8389027 -0.77634495 -0.9593791 4.571245 -2.5043285 -1.3065025 1.77775 2.9291582 0.63702655 -1.290774 -2.9004707 0.82725966 -2.6972082 -0.12168628 1.7478644 -1.8950869 -0.5576441 3.3357432 2.2440708 2.3022575 -1.4937247 -0.79543006 -0.18851323 3.3140664 0.36208007 -2.4699087 1.2811625 -2.5823572 3.9522502 -2.8018289 1.4916769 -0.30570674 -1.5265487 0.38621876 -1.2803906 2.1996882 -0.032106336 1.0161576 -2.1998773 -1.5898049 -0.0563671 -4.3357825 -3.1627731 0.16337116 3.634544 2.1929243 -2.8318822 -3.6238453 -2.6403415 3.4500995 -3.5339413 1.3174239 2.1174395 -1.1433321 2.816412 -2.8363836 0.5395949 -0.9798767 2.5822005 3.500863 0.77501136 0.65385306 -2.0003676 -0.8918569 3.0603514 -4.109523 4.002453 0.23424911 -1.1595395 3.1784484 1.5649587 0.38259587 -3.299164 0.866533 3.8909426 1.0025518 2.6329603 1.7584602 2.186845 4.168125 -1.641808 -0.5745372 -0.61013305 1.514378 0.6169347 -0.47005254 -3.3968787 2.853977 -2.4126983 -0.67538214 -0.94379866 -0.5508023 -3.5251932 0.28746223 1.1522785 -1.7209492 2.1883285 1.1490061 2.0141397 -2.290184 -2.3890514 0.5752373 -2.675942 -1.0746095 -4.1932206 -1.1930428 4.118133 1.4556503 -2.8108683 -2.5267963 -0.41164267 1.2390534 0.7309251 -0.20272602 -1.3646513 -1.5511402 -0.9560486 2.6944652 -0.07775327 1.8530887 -0.6365459 1.7334821 -2.159248 -0.12315587 1.4195254 -0.5958365 -1.9004542 0.21950588 1.3460816 0.6237524 3.1209118 2.027298 0.9789644 -2.5131328 1.5036373 0.84331566 1.5111884 -0.2865231 0.28089857 1.4406786 1.311472 0.16615339 1.4068155 3.0089257 1.056629 2.3017118 1.6308566 -0.3979534 1.305377 2.4990919 0.52038485 0.8583171 -1.684962 -1.8194377 1.5619521 0.8305441 0.9886793 -1.3823057 -1.5269564 0.53067034 1.9735185 -2.888765 -1.5004915 -0.2735363 0.09593232 -2.973429 -0.812638 -0.5628546 0.17736459 1.3611467 -0.16072172 -0.037790626 1.3603913 -0.7388175 -0.12282343 1.8010767 1.3977531 0.020518228 0.32531285 -3.4972482 -1.9100399 -0.8688068 -1.9428589 1.1618443 -2.8280869 -0.9665393 0.098820336 2.5677502 -0.9530083 -2.5661142 1.19558 0.4492908 -1.0237015 0.2485485 -1.0111423 3.1719637 2.7189455 -2.113979 0.7782781 -0.1564664 -2.4740334 0.022324607 -2.9360852 0.6432252 -2.9249434 -1.5737798 0.42301065 -0.6646414 1.9885231 -0.26249242 0.456922 -1.0982511 -0.59169346 2.7804372 2.8490136 -0.9276855 -0.15144868 0.23311043 -1.0188619 -3.0380845 -4.2715282 -2.4754958 0.24653965 0.71655095 -0.5645421 -3.3136652 -4.072027 -0.03501822 4.145839 1.3191756 1.1450665 -1.4943569 6.01945 1.3733312 -1.5551342 -4.6797543 1.6816778 -0.8081777 0.06051602 3.0856674	Camphenilone is a cyclic terpene ketone that is norcamphor carrying two methyl substituents at position 3. It is a bridged compound and a cyclic terpene ketone.
3082425	-2.325336 1.581499 1.0823197 -4.4413896 -0.79678625 -7.9577637 2.6526115 6.0241313 -6.115615 11.140287 2.4366205 -3.6119218 3.6601171 -8.612644 1.523879 -4.8195806 5.1912704 -1.7760217 -10.586808 3.9648476 -8.419902 -9.9881525 -3.443985 -15.076668 -2.8652475 8.537724 6.346391 8.651326 -3.820661 -10.204212 -3.6700878 -2.4163966 -0.755296 10.6594095 3.6943116 6.599271 -2.0777817 13.471926 1.4879357 11.648979 -4.214674 -4.651047 -1.6693225 -2.533905 -8.155831 3.4389842 0.88367766 0.025980737 -4.9910283 6.914556 5.711949 1.7319705 5.983041 6.325895 8.388421 1.4588616 4.1426163 1.0886302 0.17831215 -5.7091136 -0.09277812 -4.5114126 7.68423 7.081491 -2.9582653 1.8379639 4.4123898 -0.2408846 1.4812852 0.6035811 2.5266073 4.865586 -11.85495 4.2111425 -3.5499134 -3.0361028 -2.793184 -1.2629658 6.2444596 1.3356369 -7.1065035 -4.2057385 -3.8522482 4.8033586 7.2070484 -2.2738569 2.2032099 7.931298 6.637568 0.72943145 0.3428096 5.6076717 0.31602955 7.081945 -3.741158 0.5891537 2.950095 -3.0618353 2.8965957 2.7293987 4.838383 1.8399438 -4.2024612 -1.7348485 -2.363505 -0.3539275 -3.2679858 2.7433949 1.3827424 11.735663 -7.7912073 -0.46284735 -11.449094 -2.8972352 0.050876677 -1.3947247 -0.12027239 6.8077755 -2.0548654 9.054993 5.4430614 0.6335767 -3.7821534 -3.6637256 1.579327 -10.739253 10.330659 7.710511 -0.110953465 11.9382 12.589657 -3.4946892 -10.597055 10.106541 8.742454 -0.43941712 0.06847056 0.7148831 18.705324 1.3777783 -8.37386 -1.3280792 1.274672 8.12346 8.478703 -15.53086 -2.2038817 7.32901 -8.031705 2.3207562 1.819871 -5.2842393 -5.8772717 5.814607 -3.3506896 -1.5676107 10.834326 5.2352967 12.922251 -3.774469 -11.786263 1.0475199 -7.974572 -6.85922 2.8295498 -3.7055838 11.61352 11.592798 -9.022012 3.329519 1.8375704 6.117385 2.7471652 5.7126064 0.7637271 -6.5450425 15.26777 12.195763 -14.170662 -8.603414 7.5013056 -2.9167342 -8.842663 4.819977 5.9962173 2.7639651 -6.557663 5.957654 1.118707 3.3104098 9.296221 9.592119 2.6380928 0.012374325 -0.34228945 3.1554058 8.01091 4.720348 1.7483721 0.20819913 -7.3061085 -6.303787 4.933789 7.6087213 -4.2065716 -6.815156 5.53963 4.430352 -0.015266208 4.815394 1.8276218 5.0897055 6.620964 -4.2984447 8.401168 2.6388006 -11.615969 -0.19518197 7.2238584 0.79847085 -0.41419592 6.1957774 -6.4643636 7.608617 -13.098789 -1.8247844 -1.3035849 8.92554 -2.139264 1.2194223 2.5405738 3.9178722 -10.149388 -4.5651054 2.4115124 6.69836 4.383339 -2.31701 -3.215417 -0.08090079 2.9663806 5.936421 -0.0962567 -2.3152008 0.87979186 -3.507655 2.9930632 -2.4774208 -6.856976 3.206405 11.225434 1.6616737 0.26723528 6.3547063 -5.3962936 -3.2658372 6.97102 -5.590361 -0.5760555 -1.4125184 3.0400448 -7.4922743 0.022621036 -3.1387296 3.2019806 2.1295 7.5432434 0.77069294 9.641424 -3.3626924 -4.7772746 1.9875542 7.3520784 5.28763 8.055524 0.0031498969 -8.928813 -3.5906672 -0.49791867 -3.2323818 -9.669041 0.48311675 -3.0427477 -3.9828537 7.4094005 -2.3058934 4.007611 0.015870348 6.4771867 2.0268455 13.369241 -4.3490586 5.9390774 -1.7586637 -1.7378981 -11.983652 5.655937 6.5696697 13.568998 3.445142	Schizokinen is a hydroxamic acid resulting from the formal condensation of the primary amino group of N-(3-aminopropyl)-N-hydroxyacetamide (2 mol eq.) with the carboxy groups at positions 1 and 3 of citric acid. It is a siderophore produced by Bacillus megaterium and Anabaena species. It has a role as a siderophore and a bacterial metabolite. It is a hydroxamic acid and a 2-hydroxy carboxylic acid. It derives from a citric acid.
21680226	-1.7875348 2.4383748 0.04242228 -2.2880306 1.1460208 -4.132765 -3.3772905 1.7436267 -3.042317 1.520103 4.2243423 -3.8341162 0.7999988 2.6409438 2.0481076 -0.124078795 -0.7519342 0.40061876 -4.907445 1.620496 -3.488875 -2.7659118 -0.9353739 -3.9129426 0.5455703 0.9385078 -0.11893042 3.3548746 -1.4764755 -1.8696617 -0.061956044 -2.9359574 0.46094286 1.4162203 0.6764759 2.5088284 0.42669144 1.580802 -0.70909286 0.25644445 -2.0621164 -1.2895547 0.63611454 -1.6039146 -1.2015493 -0.7007812 3.9391305 -0.4439653 -0.8936797 4.1677074 3.987991 0.9273051 1.7007095 0.55113184 -0.8435618 -0.5352609 -0.9887055 -1.2724373 -1.3316147 0.044238146 -1.6642672 -1.1555347 0.7626039 1.0070645 -0.0056673884 0.30177402 -0.107762724 -1.0981635 -1.1788163 1.4564105 0.7668007 2.4501057 -0.11629578 1.0840414 -1.7103285 -0.5343429 -2.4415362 3.2884161 2.6051142 3.8330595 0.049363367 -1.908028 0.91152686 -0.2503332 -0.3662912 -2.2062497 2.6041205 -0.11313735 4.5616083 0.28241962 -0.28921384 -3.5705605 -0.40860122 0.51790994 -0.26442018 1.179427 -0.4289081 0.3871009 -3.9632926 -0.18321879 0.28928712 -1.3138036 -3.7449214 -2.676534 2.764647 0.23306388 -0.84743965 -1.0804555 1.0400143 -0.11336601 -2.2218082 -3.7819948 -2.1031148 0.0143646 4.336608 -1.8678408 1.6913246 -0.33754373 0.58922684 2.1858447 1.0105045 0.27195552 -4.0011654 -1.149519 3.1762888 -3.266787 1.7250129 3.9548426 -0.58767205 0.0082372725 2.5146568 0.99109024 -3.2960606 -0.2748915 2.3714461 1.0264524 -1.4827019 -2.1229072 2.4989126 0.52978975 -1.7853403 -0.33646792 0.53187305 2.8211205 5.483035 -3.6110108 0.5543741 1.286886 -3.4915106 1.4542677 3.9833634 -1.4418613 -6.8031964 0.9283509 -0.3374366 1.0420322 3.0430326 1.1152096 0.29018575 -3.1747503 -0.47557396 -0.23981088 -0.808066 -2.4961722 3.0324678 -0.900461 5.039966 1.5780005 -1.2495605 -0.9356836 -0.5455116 0.97649527 2.420119 -1.3416126 0.9562405 -1.4729834 3.3403454 -0.0018361118 -3.2330425 -1.6750506 3.0959427 -0.50195587 -3.4677083 -0.56839347 2.0260277 0.12794065 -2.7483487 0.5362586 0.5311318 1.5667069 3.3515553 1.3585125 -1.0992603 -0.9404689 -3.7409544 0.3161608 1.8922985 0.6009451 0.30535716 -0.12824771 -0.49342436 -3.8788507 2.009297 1.5962162 1.1236271 -0.97678125 -0.27826405 -0.7548355 3.0079055 1.5939293 0.36950994 2.2212956 0.25311327 -0.017285042 0.41437608 0.9851318 -2.111484 1.9638346 0.6216422 -2.4497242 1.3816819 -2.8863528 -2.1781547 -0.5965312 -4.786938 -0.18864757 1.796645 -0.4889505 -1.2985575 0.3730593 1.0121746 4.512226 0.6742988 -0.98132783 -0.059088986 -0.88257825 -0.1951985 0.7712934 0.25278375 -0.3761368 0.5197759 -0.9854367 -0.47595176 -0.78170276 1.4307871 -1.498859 -1.1309385 0.10994835 -3.036563 2.3380744 1.3931745 3.5384886 1.1104491 1.3666139 -1.6855459 -0.7814785 1.6007105 -3.508909 0.37393332 -1.479875 0.1798776 -1.112727 -1.5825089 0.5898971 -2.066214 -0.019867465 0.6918252 0.60155034 2.3802123 1.8512574 0.8410973 -0.5982123 -1.550906 2.9295435 5.998846 -1.6077669 1.7562287 1.4112967 0.17354614 -0.105002284 -2.979875 -3.9891965 -3.0053978 3.123948 3.9132574 -1.8290331 0.73141557 0.5996849 3.6643 0.3873186 1.4976751 0.65288943 3.4237154 -2.659671 0.020179462 -3.8730452 0.5058414 -0.8037621 1.5257626 1.3854562	Octopaminium is the conjugate acid of octopamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an octopamine.
90659797	-6.091371 40.21567 16.617365 -26.128633 -11.585149 -78.88793 -0.8950027 6.1955276 20.879995 22.379534 20.97393 -30.700039 -26.544777 6.1991544 8.744623 -7.3234367 19.945208 -17.567495 -95.48591 43.449047 -33.65172 -73.46129 -42.41754 -43.1799 -28.98504 24.246607 22.557253 42.113125 -6.4308414 -39.39712 16.341093 -31.670912 0.93182135 47.02587 65.47011 21.848837 -27.516674 61.614693 -4.633805 17.07302 -42.17569 6.9631987 6.6640897 -5.287433 -32.332756 -1.1693153 -8.6362095 34.91162 -20.650768 79.013145 47.20425 -1.8483297 43.526684 24.167067 52.310974 -3.1823266 -0.37845322 47.77335 -10.103233 -18.456575 22.940714 -49.1945 15.817525 58.590862 -18.711985 -2.3866563 29.847588 8.640672 6.810738 -26.003454 2.4123936 15.68708 -55.384594 16.88873 -6.489493 -15.5063505 -56.44558 46.29735 8.220202 19.409904 -54.77658 -34.007572 -15.129395 29.607094 31.49179 -23.286467 33.033173 18.477362 59.48709 -13.213208 3.6747074 6.6084805 6.640022 20.073467 -6.2893186 6.636291 31.534657 4.379041 -5.304871 -3.0790942 49.19395 0.5955459 -58.367905 -16.080488 13.638973 13.868947 -19.24837 12.298565 6.8376093 44.228195 -35.91983 17.757248 -11.712343 -7.9092402 57.457935 -35.191917 -22.529966 34.03277 46.908577 45.695786 41.24957 22.625742 -51.994232 -13.779617 40.52907 -83.8411 65.8134 62.56425 -39.589066 40.642277 20.711401 17.149021 -70.18425 66.63238 89.082924 -1.6692443 14.584602 -5.2183123 100.392944 43.309288 -35.990353 -4.3071575 10.049179 33.447144 92.12635 -74.5591 -35.23992 76.46913 -49.406452 5.7785044 17.823458 21.365726 -55.26448 23.063278 5.980976 22.134167 77.17382 59.629997 93.46346 -20.497786 -82.374725 -2.340199 -45.06224 -17.944946 25.137611 -10.33013 104.96564 38.789963 -54.322517 17.327545 30.977705 54.28721 32.04863 -10.14314 -21.944458 1.9024789 93.35474 71.503136 -41.275055 -37.888626 -29.454266 0.4657972 -50.7778 20.305267 22.857103 7.1788793 -1.5175284 -15.47432 31.454086 18.627247 37.746605 45.782383 11.032469 8.223609 7.968427 29.16555 26.066845 20.143148 23.241842 6.2130365 -12.035247 2.5660772 27.56079 52.0145 24.460127 -18.793358 6.8485036 -4.7125845 4.9463644 25.920444 12.032213 -9.789181 -13.469811 -23.846525 -4.748792 27.803854 -28.050003 -9.858199 40.170296 -18.293787 -6.466029 18.747318 -20.125917 49.731697 -62.902798 -21.228334 -40.66194 28.979677 -11.01626 43.342724 3.6590433 15.757078 -8.262012 -9.341509 6.9599757 -2.0372229 47.5341 3.5266576 -64.856125 -33.794487 -2.2633345 -4.1299977 2.1104527 -16.35346 39.415665 5.095087 1.3630927 -24.117968 -24.70701 10.361698 34.99603 12.368299 -20.139313 28.476776 18.4308 13.236166 19.938486 -54.38282 -27.715014 5.773782 -17.625088 -37.636585 6.9583817 -11.301076 16.997278 -12.532797 28.941006 8.694037 56.300873 -27.199936 -1.4111917 -0.2961343 -4.560664 12.537087 57.307934 68.04382 -19.181404 -28.881674 30.49051 14.671455 -16.156298 2.157468 7.855021 3.5631757 53.40586 -22.049751 -22.418772 -4.851165 54.09582 17.020607 48.011696 -32.867943 82.96838 -18.300379 9.926523 -81.07906 -5.60748 -15.961264 43.790604 31.002594	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0) is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid.
449356	-2.0714645 4.836899 -0.72087157 -0.22921571 1.9587343 -8.63204 -2.2204003 0.4092825 0.50386745 2.5889459 -0.051405102 -4.3294096 -1.7262794 4.5427485 2.0860426 0.021746486 2.2506113 -1.27514 -9.597152 4.183719 -3.4228168 -4.54503 -2.5585992 -3.8389592 -1.496574 1.8996152 -0.5671403 2.6359224 -0.28611654 -2.7653155 -0.2614707 -0.84835476 3.2655604 4.536919 4.514208 1.6054134 -1.0937668 2.6769013 -0.07063674 -0.064107805 -3.5210035 1.7482 0.39161548 -1.1403745 -2.3378105 -1.2621043 2.5353127 1.7855328 -0.76493317 6.413311 3.1765487 -0.6324563 3.995234 0.27558962 2.2160616 -0.5574001 -2.7340097 -0.38561535 -2.829517 -1.640914 0.94026333 -1.3714409 0.46625787 1.6936153 -2.32101 -0.05960557 0.27498886 3.0027163 -2.129164 -1.3253214 0.16991663 3.9582884 -3.0833218 -0.33046666 0.08853723 -3.193437 -5.500767 5.173915 2.8696718 3.1450872 0.8347311 -4.304982 -0.5708496 1.2618668 0.040971007 -0.6109727 3.9869542 0.16926154 4.544009 -1.5514065 -1.0337838 -3.611461 -0.38341445 1.3793044 -0.32848087 0.56771576 2.00457 0.9337352 -3.3312716 -1.7345879 1.3287642 -2.081775 -6.0103416 -0.63746285 6.6449347 0.9547981 1.2065392 -0.57491696 1.8190078 1.6563789 -3.6049056 -1.0145587 -0.5283042 -2.3720014 7.9027267 -4.634829 2.6902595 0.94075555 2.2924705 4.218351 3.1227062 -0.5709778 -6.942334 -1.3980759 5.317959 -6.8394923 6.231978 3.6258924 -2.6968534 4.2034597 2.4728098 1.4591402 -5.1215305 4.451973 8.736691 2.1621463 0.70676166 -2.7852933 4.758238 5.21701 -2.322508 0.105711326 2.4505475 2.6132843 10.279954 -2.7396636 -2.9595006 5.6106772 -7.164584 2.5781434 6.7211614 -0.90596545 -8.4128475 0.9767772 -1.598258 1.158081 8.418836 2.0938435 4.940205 -5.8559113 -3.8678937 -0.4275846 -4.2465134 -1.2506127 3.4055564 -1.8553905 11.859358 3.8977695 -3.6561275 -2.5432155 0.4752464 1.8717082 5.600585 -1.4382504 1.3020283 -1.5050573 4.348155 3.1403604 -1.8658282 0.9670022 -0.11124878 -0.5520318 -4.5617166 -2.8015976 3.2480435 -2.2865508 -0.7403507 -2.0253062 1.5486795 -1.02871 6.5185523 0.93671423 0.2502167 0.6957936 -3.475968 2.1224325 2.567593 0.39006668 -0.38996518 -0.45872787 1.393155 -5.651171 3.1874704 4.3676248 2.6067436 0.59577966 -0.45753312 -1.2324312 3.6149275 3.3944628 0.4115552 4.326052 -0.4683087 -0.38146466 1.680433 3.3129408 -1.0427197 2.5929706 0.37713036 -4.5162187 1.4300648 -7.5918007 -2.846241 0.8240771 -4.733126 -3.8477952 -0.49703124 -1.5912321 1.705436 -0.8856538 1.4302901 4.7791343 1.2918943 0.75345874 -2.6631663 0.08197659 2.088552 0.17405367 -1.1463237 -1.8803495 -0.26728177 -3.498191 -2.1092637 1.1726923 0.72917587 -1.619638 1.2509764 -1.7357476 -0.9971535 1.062464 2.873302 3.919205 -1.6482503 2.611046 0.76248574 3.482674 2.0909564 -6.783038 -2.0273416 -1.6105354 -3.3329058 -2.4911988 -2.6025527 1.7976096 -3.0044518 -2.1202497 1.8962269 1.9118766 2.7676513 2.3165414 0.53055876 0.52536726 -0.2695096 2.8442397 7.5587273 1.2875274 2.2704349 0.38347435 1.5924705 1.0066462 -2.608974 -4.9902062 -1.5255163 2.8709946 4.1628127 -5.3817873 -0.26733333 -0.6836408 5.145147 0.31121182 1.3073869 -2.5603166 7.578721 -1.1712581 1.1625056 -5.8210053 1.4848335 -1.1923258 2.5243745 2.4776776	(2S,3S,4R,5R)-2-(4-aminophenyl)-5-hydroxymethylpyrrolidine-3,4-diol is a dihydroxypyrrolidine that consists of 5-hydroxymethylpyrrolidine-3,4-diol bearing a 4-aminophenyl substituent at position 2 (the 2S,3S,4R,5R-diastereomer). It derives from an aniline.
86289569	2.9706976 7.613824 1.8601122 -6.7617583 2.456523 -7.4243927 -2.256187 5.99808 -3.1999955 3.7509613 8.250985 -7.799697 0.48625025 -1.4065285 -1.5561242 -3.733999 -1.2801993 5.3244 -12.439208 1.315639 -6.6149044 -5.0575037 -2.065283 -12.43014 -4.9979057 5.99306 -0.4701272 10.258408 -5.9673977 -5.6172266 1.157124 -3.5959368 -1.637686 6.208949 8.809604 6.0073967 -4.2462983 15.343023 -1.948665 3.9154048 -4.2278757 -6.2181015 -2.4201496 -5.572008 -11.433387 -0.49672702 -0.692065 2.5038505 -0.38687745 6.867978 9.728568 2.7422879 5.8681345 5.533497 7.218019 -8.058827 1.1046829 -1.7504318 -2.1116517 -5.2956643 -1.5633038 -11.123154 3.7073383 15.127056 4.7484508 1.7540672 0.5484693 -3.309281 5.7435236 -0.13572651 -0.46293783 0.68816113 -7.232134 7.4069395 -2.099513 1.6012462 -4.2562923 7.5436563 1.6434755 2.6981883 -6.971442 -2.57704 -0.4334826 5.7248297 1.1903116 -1.0536728 6.507441 4.1999326 15.120717 -6.37898 0.9490038 4.922609 5.871936 -1.681547 -1.3300374 -0.7122421 5.683158 -1.8285683 7.713323 6.9363236 8.260189 5.715299 -6.4369917 -1.9786246 -9.6118965 3.2847395 2.6673286 -0.17416024 3.7529495 11.811369 -6.2853336 3.4303765 -9.076189 -0.9005528 4.3564315 -0.7036145 -2.9454734 2.9402945 6.5797253 9.289176 12.063616 3.812451 -10.711645 -0.72491395 4.703392 -16.775324 11.112602 13.131047 1.4563403 8.899655 12.123346 -5.6596093 -7.1250014 8.0156765 10.664046 -1.7426194 6.06522 3.6517482 16.243425 2.1560369 -7.0057693 0.42271107 -1.0456836 4.9841833 14.046371 -17.666685 -4.9161673 14.7196245 -10.248012 2.3159583 5.4868035 1.6431386 -8.8244505 2.5018873 -5.3349247 5.420647 8.410227 13.36642 17.177328 -2.518892 -11.05128 1.5277944 -8.807333 -8.007937 7.9140487 -0.5673293 10.017814 9.019991 -7.9813104 7.500783 7.4719634 11.125378 0.3590682 -0.14508735 -3.7200906 -2.4271717 17.104551 6.3489137 -10.551078 -12.871991 0.0979456 1.3893347 -6.0898333 1.0719128 7.279072 5.1052465 -0.6435691 0.96413255 5.3122563 7.044479 3.3203602 14.594202 -0.8713494 -1.3862934 -0.49888486 1.6675911 2.4743743 6.1410584 2.5386994 1.5554836 -9.965905 -1.7168235 5.237354 5.718452 3.5848255 -5.4215097 0.7500782 0.85145926 0.6008477 3.7272995 -4.5476756 -2.6614127 3.4965749 -9.11787 -1.2023121 1.2356175 -6.8829074 0.9515702 12.075115 -2.1673083 -4.7838626 5.2458158 -5.613608 6.124998 -18.069849 0.37994647 -5.8720417 1.3997736 -6.353525 6.5830317 1.1690547 4.644124 -6.5462914 -4.717927 0.57893836 0.4555584 12.927509 -0.28429416 -5.976836 0.3431605 0.66362244 -1.0756288 3.5243285 -3.7067251 5.5865054 2.3784585 1.7986848 -2.9625747 -2.5504935 6.6711535 5.4594293 -0.7962532 -0.2903441 0.8907825 1.2430304 -1.6343775 4.2265177 -10.591039 -5.8287096 -2.4045646 1.4141486 -5.5457582 0.56843376 -4.855734 7.843504 -1.4116461 0.74171674 -6.0801625 6.895677 -5.26387 -4.799987 -2.973744 3.0644913 -0.046901107 4.535623 13.564328 -5.1548357 -9.29898 7.2144833 -2.4811544 -2.7675045 -3.4351742 -5.276237 -2.719842 9.575561 1.5772017 3.0818107 -2.6508493 6.2838593 4.0435305 8.493279 0.7879747 7.7750373 -2.33894 5.0673733 -9.621576 2.2630396 0.7605089 4.973196 7.1538496	1-palmityl-2-acetyl-sn-glycero-3-phosphate is a 1-alkyl-2-acyl-sn-glycerol 3-phosphate in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. It derives from an acetic acid. It is a conjugate acid of a 1-palmityl-2-acetyl-sn-glycero-3-phosphate(2-).
5312529	2.7124565 5.8558464 0.8331612 -5.773654 -0.7767067 -4.3998766 -4.4654217 2.2651258 -8.615196 5.870749 9.423165 -6.7644086 3.4081314 0.19969884 0.7479778 -3.8246517 3.0778036 5.8395205 -9.944259 1.4722207 -1.6602302 -1.6442727 0.98701876 -9.796615 -3.9384973 6.078083 1.2435614 9.673495 -4.7438397 -5.5809116 0.20253474 -5.1287856 -2.25249 5.046265 10.401572 6.823203 -2.0729864 10.702886 -0.5679128 6.428808 0.2580459 -8.438909 -1.4543513 -1.5844185 -8.851889 1.9201639 -1.0713013 2.276057 -2.2189417 4.982435 7.417233 5.0369973 6.5933356 6.2268677 2.918239 -5.7933564 -1.0059137 0.11130333 0.8061951 -3.9510028 -0.14953065 -9.642525 -0.43571883 11.862539 3.8712106 0.71283937 1.0838428 -0.3226474 4.2232533 -7.29128 3.0143533 -1.9928347 -3.5345252 2.663888 -0.87906504 1.7923036 -1.8867548 7.00484 3.3097968 1.5681208 -4.1613674 -0.13363625 1.837641 9.434909 2.3054187 -0.45288748 -0.6713597 0.4093202 10.202019 -7.701442 2.3122008 4.6116753 7.6156154 -2.1260512 -1.1917615 -1.125666 -0.34063873 0.60337406 2.6617343 5.0313215 4.1852727 1.8572146 -5.2783575 -0.72155833 -7.99938 5.884189 -0.12922609 1.277355 4.2626977 7.519738 -4.2847123 3.1992164 -9.858874 -4.2734127 -0.78196096 1.1205828 -4.9976 6.571984 5.6330233 8.948951 12.110338 1.5439258 0.12673083 0.41697603 7.3753743 -16.319685 7.945126 11.843571 -3.0399761 8.544949 9.82742 -7.629149 -4.0611324 2.4827597 7.2535205 -3.5566177 4.3858166 1.2096496 12.076846 2.548469 -4.1961975 0.6366073 2.3455238 4.6510835 8.972184 -14.610655 -4.746448 9.705455 -7.8638287 -0.33438417 0.22144204 -2.1138327 -9.151165 2.6605287 -3.4536026 2.267674 2.1160784 8.950239 13.910855 -2.3093042 -10.296193 4.6625257 -2.8488085 -5.3950562 8.505679 1.1542802 3.3172607 10.022711 -3.6260827 5.8070645 1.4810257 6.901685 -0.35492912 3.0510347 -0.82557976 1.3030097 11.990261 3.3655953 -8.38569 -6.8767223 0.86076266 2.1041126 -4.3675895 0.48404598 7.615914 3.0941758 -3.9193418 -0.95517004 4.415765 7.6080785 2.2589884 10.582462 -0.32883844 -1.4794372 1.4270365 4.386059 4.7993584 5.0752773 6.028472 2.2787395 -2.7004132 1.2146164 2.394069 1.2986281 2.333908 -6.501094 1.1385019 -3.3644795 2.079391 -1.6150103 -3.8117847 2.265753 6.9594293 -9.571097 3.8997197 -3.3580446 -1.9637369 -5.7209864 6.7854266 -4.0586796 -3.822983 8.532195 -6.182993 4.309749 -16.335518 4.171712 -6.880724 -0.69449157 -5.6503363 5.892391 3.340324 1.3840325 -2.6788044 -5.1230435 1.8902693 0.9203522 10.136583 -1.6168615 -6.760499 -3.6097703 -2.4360492 -2.1835542 1.9683638 -1.8046509 0.3040743 3.6933653 -0.20279694 -0.62308604 -4.425391 10.254857 8.122554 0.5260359 -2.0061607 1.998562 3.466842 -4.6712713 8.651234 -3.831966 -8.547614 -5.855673 3.4091456 -5.2669244 -3.4766762 -3.9504724 2.5659585 1.1338458 4.938995 -5.4941254 7.9164686 -2.7480288 -5.712259 -2.610206 0.8944216 2.8064067 -1.9841847 11.829341 -2.301703 0.12205693 7.1019855 -5.058614 -6.837608 4.2475824 -2.2861924 0.3458491 7.1026826 6.4188294 1.396345 -3.2358778 6.749963 6.941408 5.8509016 1.3158557 4.9559617 -0.7068466 3.724025 -2.9747236 3.871278 0.3995902 2.3960552 3.0582929	All-cis-icosa-11,14,17-trienoic acid is an icosatrienoic acid having three cis- double bonds at positions 11, 14 and 17. It is a fatty acid 20:3 and an omega-3 fatty acid. It is a conjugate acid of an (11Z,14Z,17Z)-icosatrienoate.
16211038	-3.8343165 11.407134 5.4763336 -0.18064512 0.74700534 -30.499674 3.437097 -2.183979 19.133463 5.748424 -2.3626404 -7.632988 -16.88236 14.749148 8.701061 -2.611756 9.35284 -12.753357 -38.715454 17.150864 -9.288376 -23.183882 -15.86601 -6.1162615 -14.973111 4.5035405 1.5451291 9.054995 3.538325 -8.402976 3.7232132 -1.7717559 4.0691023 13.182272 28.172695 -1.5972718 -7.8251543 14.91754 1.8742063 -0.58112085 -18.143019 4.9537797 -3.8717415 1.0806552 -3.6907628 -0.48321754 -1.8828366 9.6392565 -0.32357222 32.396473 9.912157 -4.800008 15.2442 -0.7583501 23.574581 1.9774799 -7.225148 14.791289 -6.0242505 -1.5512531 5.6895914 -11.198763 0.29328686 8.909604 -8.505978 -1.2071066 5.5010877 8.058832 -1.9619126 -13.217311 0.40315256 6.579967 -14.782489 7.759022 1.4058232 -10.60891 -25.417318 18.0774 -1.4789939 4.2639575 -13.936401 -10.02857 -7.1423526 4.3907595 7.5012064 -2.6936953 13.775682 2.3866389 10.503729 -5.934648 -2.2107906 -1.5050765 -1.399962 2.8570838 -2.25369 -7.6082096 11.804629 5.656443 2.1289718 -6.339861 14.4798 -2.746408 -19.973745 0.13842288 16.609985 7.835002 -0.7193336 2.5986328 1.7326081 5.543175 -11.29502 10.360609 7.8952684 -3.6739452 22.305391 -15.07635 -6.0062175 7.2799444 16.113008 11.067563 14.483385 5.249509 -17.154589 -5.8420887 8.269757 -30.446562 24.132236 10.890942 -20.821596 11.344786 -1.3054434 4.7630715 -17.668106 23.888226 32.999767 7.6967683 8.641302 -5.589204 20.527674 21.217407 -13.206329 0.11115376 5.730618 4.5527625 31.830303 -7.766704 -12.678459 23.168945 -19.838404 3.4211817 14.245369 6.4171953 -13.890857 5.6378775 -1.4242916 8.87792 27.88809 13.497776 28.192068 -7.775395 -26.253128 3.3686981 -11.314991 0.1692502 8.129622 -2.979176 43.070866 11.33814 -15.338282 -1.3722106 12.869871 18.106073 10.557476 -2.9250917 -4.95234 2.0467057 15.747057 16.828161 -3.860406 -1.3582743 -17.971512 3.2785404 -15.355557 -0.78342026 0.6988047 -7.4402165 5.140479 -12.410851 4.7432556 -2.2232838 8.994894 8.464159 3.6332116 10.850472 2.420935 10.397703 2.0620787 1.0543213 3.0989406 3.1413283 3.2167928 -1.0484474 8.693326 20.513256 8.551441 -0.67617875 -5.342298 1.4477866 -0.40610528 12.251374 3.5203447 -3.8918846 -12.754864 -6.422791 -8.97849 12.165304 -1.1640882 1.6871865 5.7686057 -10.4461775 -3.9864588 -4.2586703 1.291452 13.908875 -5.4762845 -16.018087 -14.891159 3.1405175 8.83759 5.26131 1.3138511 3.968901 5.8612933 3.6856947 -5.1494446 1.0419807 17.184116 -1.1277165 -20.648966 -9.672295 -6.979076 -3.3199167 -2.7149978 -1.7796922 13.582512 4.7620792 2.7940142 -10.891239 -3.0056992 -5.492487 5.117302 4.819394 -11.085654 10.4546175 11.488736 13.879246 -0.20158157 -22.314554 -10.104548 7.810716 -13.34677 -7.4302287 3.4361904 -0.98621964 2.7276607 -5.44152 11.011931 6.652797 14.239971 -1.2516433 1.6548531 -0.47708422 0.53220433 0.3211665 22.898027 21.025557 -1.8766422 -10.0270195 10.199621 9.488065 1.1878232 -6.1391177 2.9251013 1.0218613 14.086976 -13.003992 -10.225723 -8.117731 18.878567 5.971689 3.9323025 -8.613071 26.045242 -2.628185 5.492152 -21.147585 -3.1353555 -7.0136604 11.109441 4.910124	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp is a tetrasaccharide that is lactose in which the hydroxy groups at the 3 and 2' positions have each been glycosylated by an alpha-L-fucosyl group.
71581230	12.6942005 25.964018 9.240738 -16.924076 7.3018923 -29.671368 -9.944832 21.377062 -6.2638164 21.174057 29.897003 -23.388783 3.1837492 4.4613266 5.3960323 -15.942517 7.2683773 9.534718 -43.55173 11.437111 -24.188742 -21.156162 -16.921028 -33.3271 -21.29366 18.780796 6.092676 31.482626 -16.121784 -22.259882 -0.5841578 -10.7749605 -1.0482463 21.247934 32.816734 18.177164 -0.67096055 37.20694 -2.50845 15.634245 -13.110539 -16.432806 -5.5763793 -10.04441 -30.30935 3.7665725 5.5926557 2.9258335 -7.4180083 14.579606 33.657787 6.544231 23.773287 18.975912 23.524717 -16.525536 2.4865222 -2.8190439 -7.0204372 -16.564045 4.371857 -26.893824 7.298556 30.819252 5.3503933 0.41462678 7.456108 0.49828857 11.547338 -8.446853 3.9000282 2.810224 -24.495996 13.518875 -4.071865 5.706809 -20.807056 17.533958 10.749525 8.336904 -16.671421 -11.793379 1.4436048 21.064962 6.061392 -2.9687579 13.2878895 10.264785 31.793446 -19.891024 -0.11119805 7.9474974 18.148832 -0.58822274 -9.389479 -2.2865102 15.304152 -1.8665771 11.171746 13.526318 16.770023 13.54378 -18.069729 -2.602959 -16.828857 5.7335877 2.2583423 -0.6922485 15.819907 34.00732 -24.89037 2.3214889 -26.79701 -6.9511366 15.290712 1.7913183 -9.847973 8.719958 23.29288 27.419937 39.615734 0.16587073 -26.188618 -0.7858254 21.844322 -49.155228 39.411095 33.703144 -4.5962353 33.33676 29.222845 -13.511046 -22.347452 22.882286 34.89269 -3.9963026 15.076142 1.6487147 43.650387 17.3559 -7.912022 -4.664971 6.9507055 23.33378 40.333626 -44.73851 -11.288071 41.719574 -33.466236 2.361776 16.385662 -0.0343311 -33.280643 4.643725 -12.356345 9.733158 20.966864 33.673344 43.7023 -12.969284 -28.449814 9.511648 -24.878485 -20.28719 22.890652 -9.207515 30.027092 27.39495 -23.784235 9.592633 9.886798 23.291666 9.177641 -3.5815513 -0.17413783 -5.2749968 41.857426 14.528251 -14.643578 -19.939596 3.358284 3.085293 -13.496513 -2.849173 22.814661 6.210501 -8.111188 -4.1017556 11.019153 12.494616 16.958757 30.409832 0.06283469 -4.67373 -6.593164 10.161029 7.6778345 5.783848 6.3155227 1.6909232 -16.015604 -10.154835 15.400865 18.36647 7.2600756 -7.7813864 4.058296 -6.3608246 14.836143 10.821963 -4.973556 4.0102673 10.951813 -12.222961 2.6453414 5.6492586 -8.806792 -0.69667566 24.122652 -6.874374 -8.320807 5.914107 -18.100348 12.842682 -43.02933 -3.621555 -14.03383 -2.3734474 -8.299717 8.430499 2.412257 15.467647 -11.236142 -14.2461605 4.0885906 2.3022401 34.935535 -6.9339767 -11.451477 -7.728533 4.822637 -4.314594 2.2773666 -10.684873 14.155629 6.260721 3.8489375 -7.5654616 -9.670187 15.879989 25.295258 7.5485983 3.7595828 2.696204 1.6523392 1.195734 17.130884 -27.04514 -17.555546 -13.1001625 3.8728206 -16.792015 -5.6787295 -10.162337 13.293334 -2.7511773 10.950737 -5.6028366 22.04121 -10.735422 -9.454061 1.6830863 15.320676 3.9925416 18.801855 23.918509 -5.125301 -15.129337 12.569817 -4.404683 -7.415461 -2.6862357 -14.761086 -1.0356685 24.78757 2.0811772 2.8942525 -12.285081 17.622429 5.8166494 26.266743 4.213799 21.215158 -5.984816 11.184162 -21.72827 5.305311 9.353953 9.402473 13.160925	(21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA.
33576	2.6596596 15.904186 2.9171174 0.22193241 5.7571144 -23.804676 -2.3260639 8.607382 13.9761 7.00751 5.41231 -12.114379 -6.814374 13.51532 6.7775664 -2.6634588 5.334682 -4.0908413 -28.762453 12.047628 -10.93048 -12.9714985 -17.2147 -5.332528 -12.866848 2.3590343 -2.5899556 9.592837 0.28817376 -9.868858 2.5149953 3.135976 4.651289 7.669759 18.978306 -0.15730166 0.34266907 11.213732 3.7803 -5.491743 -11.903801 4.998539 -4.3332133 -3.5198834 -9.533721 0.43039823 3.7300963 2.4852903 0.75974554 11.663714 12.28639 -4.491746 9.017928 5.826204 14.608406 -3.4616365 -3.53314 0.76322335 -8.244475 -7.370071 3.219127 -7.2443476 5.37026 7.887864 -7.0392404 -0.599371 2.8494081 3.175959 2.1401749 -1.0031565 1.5288265 3.6765034 -13.581313 5.54035 0.5577003 0.14748338 -15.779827 12.666371 1.9932066 4.093038 -4.4264274 -7.5738707 -0.84376043 4.7473125 -0.7026876 0.2151337 13.432402 3.2719185 8.984293 -8.973711 -3.1038952 -4.310455 3.7683504 -0.78446466 -4.5100117 -2.3879454 11.384657 -0.8475921 2.7197256 -2.8337786 7.622502 2.7701855 -14.271053 0.32162705 6.937335 -0.06657454 5.260371 0.48195255 4.52849 10.61923 -10.240037 1.8510984 -1.0673221 -3.9415603 17.143147 -5.860097 -2.6925676 1.7501432 15.1161785 8.287064 13.6197195 -0.29668695 -22.223774 -0.92104495 9.630152 -17.25645 23.03637 9.767527 -7.411629 12.80714 2.9755094 4.9790325 -14.23037 16.030554 26.521124 3.2564871 9.140311 -2.0127156 17.245535 15.870562 -0.7553024 -2.5059729 4.488954 8.547885 22.369627 -8.798855 -6.565981 21.21664 -18.456709 2.7128243 14.917115 1.9673488 -19.924828 1.1605504 -3.5687711 6.600114 19.031487 14.149293 17.676304 -7.6631975 -10.822887 -0.04953266 -17.604706 -3.118907 5.089384 -9.406167 31.154999 7.0944543 -8.174653 -2.8956447 7.5687876 5.8282275 13.251395 -7.0132513 0.113571815 -1.5414674 12.790409 4.495972 4.936109 3.976667 -7.424084 0.49114713 -5.066786 -4.9971323 9.466101 -3.054659 2.7939327 -7.5617495 0.37372118 -6.3265424 13.227747 4.352899 1.8577048 0.92488784 -3.1936955 6.975511 -1.0904474 -5.16249 -2.768229 -1.0668056 -1.0672634 -5.6538525 8.915142 13.268611 6.962364 3.5465598 -0.4493347 -5.6263995 6.862148 10.986101 4.106952 2.5840383 -4.481271 6.185233 -4.2448077 11.22372 1.5268034 7.0685124 6.908127 -5.6753063 -3.4911158 -14.968907 -4.1024723 6.5478005 -6.720311 -12.059742 -6.647095 -3.3805945 6.29837 -3.4365358 -0.23132873 7.5713897 0.9928044 1.2708957 -3.7732491 0.9298755 13.542105 -1.9723823 -7.0319986 -6.069622 -0.62170637 -6.018624 -4.750666 -1.3782786 9.996119 -0.09601562 0.81168705 -8.029037 -1.1342963 -4.4581165 5.988631 6.1364937 1.8308432 2.3321495 4.0066876 11.855181 -2.6541314 -19.133331 -7.4435816 -0.25450468 -7.5227137 -4.65783 0.44098264 2.3283682 2.6027176 -4.7717204 4.9414086 3.3722343 3.0484512 0.17965117 1.4357128 5.7899976 6.262786 -5.1013827 19.597952 9.385458 1.8850257 -10.725523 1.9408842 5.894509 5.2657948 -7.8402395 -2.5432398 -0.57762516 6.867101 -13.198506 -2.4290638 -8.380942 7.226505 -3.3422334 4.947672 -5.1972966 13.566631 -4.9604425 3.4129677 -11.282369 -4.70063 1.5925593 3.1735728 4.912932	ADP-D-ribose is a nucleotide-sugar having ADP as the nucleotide fragment and D-ribofuranos-5-yl as the sugar component. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an ADP. It is a conjugate acid of an ADP-D-ribose(2-).
53481916	2.4077678 8.61159 4.0038967 -6.2232976 -1.2506377 -8.45749 -5.400567 2.2777593 -6.1117954 6.623187 11.0477705 -7.8770933 1.1201463 0.63592184 0.9310207 -3.98273 4.0700593 4.8718996 -14.860631 3.3408172 -2.6830966 -3.720987 -1.6365935 -9.915212 -5.0883026 5.911648 1.4648349 11.624497 -4.07709 -7.2512975 1.5793811 -6.6152353 -4.090298 5.1491723 14.4377 6.0089645 -3.2606344 11.847467 -0.10918135 4.419279 -1.2614033 -7.7050657 -1.3550454 -3.0038414 -9.470545 1.6132698 -0.8940753 4.644566 -2.5358877 9.348701 8.531525 4.287568 7.8383846 5.060959 5.239082 -5.8365617 -0.34391725 1.323173 -1.4025707 -4.263513 0.189737 -10.565597 0.6478076 12.949657 2.015352 0.5516485 3.2913404 0.6140794 5.2768755 -8.165153 1.7487043 0.35771134 -5.4557595 3.1595938 -1.442165 1.4938169 -5.2109637 10.403338 2.6446426 2.6519635 -6.034926 -0.8355605 1.1157444 9.289019 3.626253 -0.23388539 3.1222866 2.103692 12.433597 -8.814286 2.7469864 3.4669373 6.681709 -2.180133 -1.6199324 -1.1041317 1.5692797 1.6717374 2.7890491 2.7126799 5.611351 1.5285567 -7.752759 -1.51524 -6.776036 5.295863 0.21120313 1.3682301 4.18834 8.517596 -5.195522 1.8500079 -9.328427 -5.14712 2.4932387 0.4656285 -7.5907607 6.6193643 7.9808474 9.758241 13.842983 2.3103607 -1.7457668 -0.5864336 8.618582 -20.24508 11.9126005 14.384024 -4.482718 10.947275 10.312624 -5.7049875 -6.7659254 6.921328 12.514474 -2.4443665 4.414058 1.9525421 14.924596 6.192058 -5.838974 -0.36384365 2.8889923 5.9002504 13.329583 -15.526404 -4.6925993 13.308717 -9.850938 0.8337514 1.8798628 0.13089415 -11.618725 1.9818141 -3.1571264 3.3916483 5.0760646 10.874277 17.833979 -4.5822506 -13.793022 3.330532 -3.9738407 -6.716945 8.940229 0.12515923 9.318433 10.073766 -5.9047923 7.342328 2.9423575 8.628107 0.5146086 2.0186477 -2.7691336 1.5902346 14.587685 6.8332086 -8.386758 -7.241755 -1.2649812 2.382703 -6.520186 1.170469 7.193295 2.1125758 -1.521898 -1.5677359 5.7144327 6.4336295 2.9748645 12.512493 0.0929521 0.40586877 1.708525 5.4713864 5.5814834 5.187301 5.4764986 3.2644322 -1.8395057 0.3499361 4.074917 4.1442146 5.398538 -5.604189 -0.17012268 -3.8756356 0.68570143 0.59943336 -3.4538429 0.7519273 4.65973 -10.014776 0.67052305 -0.47408205 -0.88602364 -5.3966146 8.445618 -5.431782 -3.9118955 8.045827 -5.84682 7.1856003 -17.106398 2.829078 -9.554008 0.010985732 -4.7705154 5.8552494 5.474625 2.1938083 -1.9808937 -5.7608967 2.505865 0.65100276 13.624457 -1.6493944 -10.502895 -5.6637836 -2.1475182 -2.4609122 1.6481395 -2.7752905 3.1332104 4.3210144 -1.0987606 -1.540388 -4.3394732 10.588412 9.466723 2.234148 -2.8023338 1.4516739 6.084099 -3.7484207 9.185674 -7.148578 -9.513456 -4.4589553 2.2489972 -6.978448 -0.8002717 -3.1727633 4.4412785 0.42974797 5.745927 -3.3985589 9.853049 -3.7400618 -5.047873 -1.5568738 0.36431602 1.4442358 3.6580846 15.853107 -1.5693405 -3.087946 8.041483 -3.6026766 -5.8832154 3.9136922 -2.9894361 0.68952024 9.292292 4.5665083 -0.049473494 -5.999926 9.77946 6.4757013 6.2628627 0.55733716 9.529124 -1.9413879 5.6133866 -7.128041 2.588505 -0.16407649 2.3103762 4.717395	2-glyceryl 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate is a 2-monoglyceride obtained by formal condensation of the carboxy group of 14,15-EET with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite, a mitogen, a PPARalpha agonist and a human urinary metabolite. It is a 2-monoglyceride, an epoxide and a polyunsaturated fatty ester. It derives from a 14,15-EET.
21607154	9.032201 6.2189007 0.7078805 -6.070599 -10.462217 -9.422531 -6.637062 -1.0309825 -1.5232376 12.064166 16.645647 -7.9646435 3.0955784 13.13159 4.916981 -4.363137 18.181742 -1.8797969 -15.777293 6.593364 -3.9083624 -13.860753 -6.0631757 -5.734434 -13.325562 1.2441149 5.769389 23.296125 -4.083329 -9.022407 -0.070973516 0.8611835 -0.7982031 10.1546955 16.914534 5.074056 2.085283 3.260882 -2.465326 2.9090178 -1.6169521 3.6883547 10.255139 -6.683078 -2.322757 0.45977366 3.0128493 -3.0751808 -2.95179 3.3002236 10.928629 -3.2945442 5.5182786 3.8965664 2.8291478 10.504815 -2.1925063 5.885932 -0.86850595 -4.4244084 9.426579 -8.148408 -2.8653307 15.221451 -5.017975 -2.3119326 5.8616686 5.7931123 5.782424 -7.709597 -0.13409066 5.001611 -14.206754 -1.0631342 1.4303137 -4.327015 -9.238713 12.141342 6.293085 7.1496844 -6.098746 -2.29278 -1.2063253 11.834746 4.176629 -6.4782624 -1.2763872 -5.943061 12.885548 -3.9051616 3.2155478 -2.0531948 0.13578613 5.410235 -2.0480387 7.0578127 1.4540757 4.5618696 -5.314143 -1.702482 5.300161 -10.785582 -6.634002 -1.3453852 3.3253434 6.8635736 -8.972345 -7.4967017 0.11959942 10.909943 -9.439305 1.7252957 -6.5160265 -6.4920163 6.721897 -5.740038 -3.239232 2.6617174 7.387063 11.640611 7.2812448 1.291199 2.5389333 -2.5242488 10.171814 -17.329193 13.292073 8.292179 -5.608987 11.142187 2.600894 -0.84744406 -13.995899 4.449089 10.443029 1.9468721 2.5987995 3.4790623 15.997732 10.944153 -7.408481 -1.0002238 1.2305493 8.292258 7.045313 -18.069853 -9.634766 7.403512 -4.940079 -1.70454 -7.24747 -3.0165079 -12.629551 6.616063 7.1198688 -3.0834367 1.1955144 7.3509545 11.860142 -7.303166 -9.140363 7.6030207 -3.4258664 -7.2928977 -7.572226 0.9046027 11.77011 9.938659 -9.177593 -4.22964 1.4418968 15.053628 -0.45860225 3.8127105 -4.4741874 -3.9724803 5.8206887 11.289485 -3.4176621 0.3760298 1.1261243 0.77432793 -12.627782 0.5417723 3.8970013 -1.305394 -10.160815 2.1803017 1.0873349 2.965131 8.515857 8.379251 7.575151 -8.086888 7.5368743 6.454792 12.581884 -4.938349 4.3260365 4.432242 3.3299959 2.7447011 4.889029 8.223424 0.42080775 2.5262954 5.592913 -3.6816795 7.4019027 1.9132246 1.1216564 1.9161688 -2.1714263 -6.895983 6.131671 1.526081 -0.52613574 -4.6903863 3.5665169 4.1285014 6.304471 -1.4776074 -7.1751714 1.3603475 -5.3686395 -4.597401 -3.0832975 4.33094 0.60279256 7.8115664 1.5706098 5.3983746 2.8899763 -4.695811 2.0643938 -0.8719776 2.5815585 -4.63784 -6.356086 -14.119216 -4.8053718 1.6080936 -4.145962 -2.4596708 -3.4857576 2.4780684 -3.159397 5.293239 -6.2534137 -1.4296291 3.598704 5.7490444 -1.6918068 2.7284372 -0.4743511 4.2241573 7.1950865 -3.9358943 0.97645056 -0.8980592 -6.2116475 -0.89318234 -7.9630857 -1.8023891 -5.638202 -0.003049545 7.532133 1.0247108 8.074706 -3.9709961 -0.8693401 -4.3587604 -0.8687121 12.032905 4.67697 1.9816442 -1.811497 5.312707 -0.8978202 -5.1139517 -17.241285 3.2398748 -5.706744 1.7233233 2.2611463 -3.686207 -9.849466 -0.5801352 12.925035 8.17967 9.179164 0.39616048 14.111872 0.0974648 -6.754323 -14.644803 0.0077105463 0.9524621 5.524236 7.382118	Globostellatate D(1-) is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxy group of globostellatic acid D. It is a conjugate base of a globostellatic acid D.
4369582	6.20042 10.333624 4.159673 -13.20929 8.402664 -11.767836 -4.7107444 12.420536 -9.313995 6.775522 13.706782 -16.995707 3.3188097 -2.755755 -3.1280692 -9.366581 -3.5986302 11.777909 -23.103436 0.16729745 -10.97616 -9.280209 -0.4179713 -24.484316 -8.179949 15.87445 -1.0885508 19.373135 -12.758945 -13.237196 1.5690426 -10.433511 -2.8989384 11.415555 15.27674 12.52833 -10.243052 32.437088 -3.4740562 13.547877 -7.194557 -16.403847 -4.211793 -7.485655 -23.666975 0.009978242 -2.2164981 5.32703 -0.40761554 11.19486 17.280296 5.298889 13.14391 9.411467 13.431506 -16.672956 3.3025362 -3.7839408 -1.7666881 -8.463891 -3.6896899 -23.014019 4.8887453 26.754652 11.086033 2.8726425 -1.027173 -4.2569084 10.158007 -4.2966475 -1.594386 -1.707296 -12.014042 14.889805 -2.9089708 2.7597225 -7.1606154 12.928585 2.856853 6.139375 -13.56204 -3.4739938 -0.22246708 13.298011 3.3577106 -0.47985983 10.735089 8.510374 26.591108 -12.229561 2.840636 12.903586 13.962762 -3.2086093 -1.0899925 -0.88734734 8.641804 -1.9488046 14.025113 16.006435 12.991308 10.791619 -9.136139 -1.1483192 -22.307077 9.544583 5.006153 -1.5769336 8.928917 23.068525 -11.749563 10.032101 -19.103168 -2.8510761 6.5725794 3.6431334 -3.6867175 7.4027705 12.484447 17.801264 25.558493 6.57496 -18.132284 -0.9100717 8.35499 -36.46243 19.727283 25.24842 4.1918035 16.642433 23.865267 -15.066341 -10.135176 10.728961 16.586672 -2.3546326 11.522372 7.2788 29.938414 1.1687586 -15.038699 3.4636548 -0.14431503 9.51467 26.692728 -31.821924 -8.597266 26.155888 -18.976229 3.8095016 10.125693 0.7907605 -18.264507 5.3465333 -13.223072 10.922196 13.19057 24.786375 33.907635 -2.6588156 -20.891472 6.6895695 -15.932021 -16.022835 17.744045 0.39951548 14.404265 21.738956 -10.747785 16.45521 13.922625 21.737658 -1.7288864 3.411511 -5.2462845 -2.412264 34.0838 10.57351 -25.00375 -27.040487 3.0140786 3.551103 -11.01419 -1.4871857 16.459734 9.935272 -6.289494 3.1674209 9.6154785 17.35729 8.633714 29.58389 -4.6815863 -2.8131828 -1.1783746 1.7140241 1.9635999 15.261098 8.815787 3.842452 -17.592323 -3.4919324 7.942956 7.6870418 6.7849846 -13.169353 1.9797876 0.46899807 1.4505293 4.7431 -10.172466 -3.0475307 9.303619 -18.22653 -2.1513143 0.77673775 -14.117983 0.1566295 22.36895 -6.661424 -8.045465 11.873331 -12.223081 9.103412 -37.623577 1.4196038 -12.08033 0.9058333 -11.129631 14.079894 3.911636 7.422673 -12.818729 -12.167097 3.1264365 2.315672 26.182407 0.06258723 -11.452056 2.0776443 -1.6109353 -4.5947576 8.206759 -6.991933 8.375617 5.620274 4.66114 -4.8831325 -6.2502956 14.738604 10.369506 0.6578665 -0.85406905 2.1559596 2.912442 -4.324854 10.970288 -17.411884 -13.921957 -9.602928 5.0307345 -12.572468 -0.86973655 -11.570167 17.059847 -1.3197038 1.1827115 -14.631229 15.314886 -7.414174 -11.9035225 -6.430377 6.9843163 3.9075403 5.567494 24.967892 -9.476333 -13.289747 14.77452 -9.231984 -7.6663046 -5.277281 -9.040318 -4.669533 17.517029 7.275552 6.6617517 -4.150669 12.147086 8.749432 19.249193 5.6523294 13.620574 -2.574512 10.794126 -17.108273 7.0851703 2.471447 10.084958 12.888594	1-O-dodecanoyl-2-O-pentacosanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine having a dodecanoyl group at the 1-position and a pentacosanoyl group at the 2-position. It has a role as an epitope.
132282045	1.8225706 6.197538 -1.082528 -1.6689512 -1.3521986 -6.9153147 1.5838263 4.450841 2.1467571 5.5370193 5.893445 -3.261311 0.9775335 3.113304 2.2202592 -2.8338726 3.4681957 -0.5982137 -10.213849 2.4275677 -2.3062322 -6.3027096 -6.965597 -3.970906 -5.9760747 -0.5141546 0.9631506 9.570208 -3.148594 -3.9217634 -1.7667239 0.887661 1.5141062 2.9450755 7.492179 3.7147775 1.2944115 5.057701 -0.3085537 -1.7308713 0.04411903 3.4998014 -2.2303967 -6.4674234 -6.7002954 1.6218334 2.172285 -0.20392293 0.097454496 2.2210426 7.514529 -3.198986 4.622913 5.65905 6.920484 -2.4303336 -1.8630426 -1.9469457 -4.385214 -6.40946 3.1019466 -4.36632 4.690662 9.608768 -3.5663648 2.7342243 1.6721768 -2.068838 5.163608 1.0078558 2.6313865 4.982842 -11.0392275 3.5154407 -0.063537344 1.0621121 -7.909892 3.7084115 1.7119896 -0.7669762 -2.7202525 -1.89125 -2.2102945 1.5710733 -0.32188028 -1.1300658 5.663967 -0.36102194 6.027501 -2.1954963 -2.3679016 0.57953477 5.3101673 1.032736 -2.5465376 0.6657055 8.18941 -1.9753993 5.111751 -1.304523 6.418784 1.8398246 -5.9300804 -3.2094648 -4.1346498 0.23523289 -0.024202272 -1.5872562 4.300615 6.6583276 -4.8243647 -0.9888411 -6.051918 -1.1046085 2.4984627 -2.0735333 -1.3356193 1.2590995 3.2192593 5.7606254 5.3674374 1.9200649 -4.0490575 2.6248794 1.8356855 -8.73957 8.791849 7.0713696 -1.2613397 8.0317955 4.5539336 2.2091534 -8.675265 6.8449063 9.253478 -1.1122353 4.37174 3.1543899 13.581221 7.2240796 -2.676647 -0.380899 -3.0758383 5.48112 7.818051 -14.126102 -1.9009799 7.852932 -9.162969 2.973387 1.2476115 1.0839279 -11.940191 2.463772 1.7048428 2.0915194 6.6877313 9.788896 10.542032 -4.48125 -8.125215 2.2283046 -7.097214 -4.5876627 1.2981434 -2.6262808 7.4207473 4.816272 -7.6422715 0.589924 5.250028 9.178602 2.9444177 0.82911974 -4.1541786 -3.5406141 11.703925 7.0082245 0.38866568 -1.9947958 -1.546123 -0.014791012 -5.197462 -0.15826827 4.8422394 1.8541111 -0.63684756 -0.74440396 0.008645028 -0.92221344 3.2163324 8.204138 4.0528383 -3.2893517 0.29162857 2.633642 5.582879 -0.7341159 -2.7584605 1.2304554 -4.8123355 -1.2099224 5.1440406 5.4785314 2.0902672 1.0056983 0.6225022 -0.44637918 3.7292728 5.113042 -1.0455679 0.9196279 -0.73325413 -3.5958352 0.99602354 0.8931605 -0.41207823 2.5894487 7.8626003 0.5889885 -3.4108863 2.8260574 -3.558187 3.7764716 -4.9470854 0.19336562 -2.6962814 2.879458 -1.3031131 1.0791062 0.824738 3.6944125 -3.2903674 -2.5415378 -0.53882444 -0.5101732 3.492393 -4.3401065 -5.078282 -5.0812035 1.1224344 4.025462 1.2149117 -2.5453641 2.4844692 0.038643822 -1.7490115 -1.0846691 0.12879077 1.5404453 2.264647 0.56266916 1.0694637 0.6200207 0.6013822 0.5588733 -0.14600584 -5.1285152 -1.7131163 0.14414412 -2.1356282 -4.840555 -2.1044164 -1.1145633 2.2465162 1.4469928 2.8115842 0.5711224 1.5362705 -3.9426122 -2.16371 0.7472559 4.354827 -2.1100962 4.5152698 5.263721 -2.6554284 -4.45664 1.5923737 1.5868313 -2.295213 1.643409 -5.575354 -1.7054269 2.889253 -5.1971188 1.3800647 -1.8440402 4.8017707 1.3476067 5.4605865 -1.7418995 3.5990553 -1.8905907 -0.5036337 -5.568291 -2.2227757 3.8572476 4.19177 4.206823	Poly-cis-polyprenyl diphosphate is any polyprenol diphosphate in which all of the tetrasubstituted C=C double bonds have cis configuration. It is a conjugate acid of an all-cis-polyprenyl diphosphate(3-).
853433	-1.0731828 2.0814757 -0.5225716 -1.4767334 -0.33499426 -4.380595 -4.5030622 -0.61961657 -2.5214138 1.8199319 7.0101757 -4.741766 2.800602 6.4060254 3.6747012 -0.46916124 2.1372788 0.6702312 -6.3126354 3.7611535 -1.1074487 -1.4803588 1.3589014 -3.9415407 -1.0614519 -1.2222376 0.79514194 6.0723424 -1.6088636 -1.1656986 0.6745913 -1.1491929 1.455028 2.1197476 2.217518 2.2316346 1.358267 0.8752446 1.0957786 -1.1030645 0.24057546 1.2037277 -0.6487032 -3.294365 1.5403786 -2.721986 3.6044114 -3.129389 1.1951934 1.5716971 4.08498 -0.33699852 0.90845805 1.4528399 -1.3659515 0.38975748 -3.4376965 -1.4073676 -0.79775053 -1.1070279 -1.8975658 -0.5200742 -2.0400364 2.5626676 0.47363085 -0.7446071 0.64565367 0.1741282 0.6653974 0.017191395 1.9655274 -0.044937313 -1.058876 0.7049646 -1.2155938 -2.0697649 -5.123767 5.934775 4.1756835 4.2805605 0.60914 -1.6261499 -0.076189294 0.6943849 0.4298095 -1.528069 -2.4913242 -2.9857159 6.148904 -2.2737901 -1.0634038 -2.7492497 1.9465834 0.15475065 0.702889 0.34135112 1.138203 0.09374876 -2.6170092 0.105133265 1.2463087 -3.9612596 -3.244151 -1.1732792 1.209692 2.2964094 0.008894168 -3.9087744 1.6357803 0.035038576 -1.479288 -1.6143895 -3.5300665 -2.1447132 2.9933455 -1.3040076 0.29626864 1.1727778 0.68388695 2.7135823 2.3235598 -0.6948776 -0.39580643 -0.5076552 4.282717 -5.5773535 3.2101595 2.7024093 -2.3745587 1.2240229 1.3919983 -0.36811593 -4.587243 -0.24257639 3.7643297 2.0729947 -0.6960879 -2.0894344 1.944763 3.9714267 -1.2246228 0.62294376 -0.89709294 1.3527546 5.0364294 -5.6439896 -1.4132959 0.9235295 -2.4786098 0.5291513 2.6246324 -1.8765321 -7.035657 2.6281219 -0.606239 1.2984757 0.9059285 0.60923433 1.6028721 -4.1952615 -2.4639127 1.1215532 0.16865492 -1.420193 5.616633 -0.76258296 4.3169885 4.1217093 -1.6239159 -1.7100341 0.20464562 2.620996 2.4093657 0.1577051 0.5942144 -0.4131502 2.9002342 0.7315904 -2.1982424 0.8031402 2.6767719 -0.6076016 -4.739933 -2.8568544 2.0117314 -1.4909937 -4.535018 0.4257176 -0.47313702 1.0133202 2.0583754 0.24456602 1.5368116 -0.7274293 -1.203043 1.2678516 3.8381805 -1.9925796 1.1431946 0.52131426 2.1252625 -2.5420544 1.2564983 1.3515308 0.055531275 -0.48111317 -0.47047782 -2.197854 3.4106379 0.632306 -1.1451648 2.8759596 1.7514099 -1.5100583 2.507159 0.014244787 0.0631719 0.7905133 -0.07082924 -1.6251206 1.8662193 -2.6049945 -3.3754153 0.07442576 -3.521319 0.127212 2.463301 -1.0857064 0.012828421 -1.2694093 2.2002728 5.3525195 1.4598897 -2.009217 -1.0402431 -0.63951975 -2.4775903 -0.37452498 -1.2058496 -2.0371199 -0.84308016 -1.8146192 -0.39446503 -0.8066517 0.2527245 0.24275908 0.039724223 -0.15816422 -2.0022593 1.6540536 -0.09437097 3.371103 1.6663976 0.06585876 -1.4101533 -0.9911162 1.3010999 -2.317798 -0.3445813 -2.6442268 -0.30174202 -3.0256684 -4.1338625 0.45421106 -3.5919878 0.7323072 0.5667761 0.6013032 0.6773177 2.341779 0.812451 -3.0086832 0.3189851 3.7929337 2.2135406 -1.293335 2.7212467 4.3319936 1.995991 -0.8105106 -5.7488923 -1.3426183 -3.5812786 4.1432076 2.8889256 -1.1796651 2.437782 0.13068096 2.776568 1.6873442 0.24933472 1.5991625 2.548019 -0.81645167 1.4476 -1.3440105 0.5033489 -0.35021418 0.8477827 2.8863428	Isoeugenol is a phenylpropanoid that is an isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group. It has a role as an allergen and a sensitiser. It derives from a guaiacol.
13969554	7.359281 4.801099 -1.0559857 -3.9004848 -6.8064914 -2.8220117 -5.312385 -2.33886 3.6708767 11.247351 10.275861 -8.935721 -4.2135167 15.524578 3.929654 0.95934427 19.492441 -5.0605307 -11.210189 4.979162 -3.9565945 -15.287304 -10.245991 0.86335754 -11.909433 3.1721637 0.115484014 19.160595 1.6008 -8.273384 3.1300895 4.369379 -3.036186 6.7590175 14.731153 -2.5840256 -1.962649 7.0396724 -6.2739353 -1.5591457 -8.597665 4.879534 17.602001 -4.4391804 -2.3959067 -2.3084881 1.0323747 -1.6204039 -2.0911915 6.2914004 7.5121756 -9.1266 6.432144 -1.1772922 5.007388 12.825283 -1.571193 11.690484 -2.1636248 -0.8352909 10.50718 -9.381107 -3.5425315 18.167244 -5.3717732 -4.600301 3.5428739 5.2558312 3.6900437 -6.3867435 -8.742562 2.7755704 -11.538678 -1.2044668 6.761917 -6.2677326 -2.0334778 11.658192 4.913449 4.6352725 -5.437339 -1.6548272 -2.0284781 10.549098 2.9856422 -7.9461207 6.266078 -6.717771 13.911206 -3.3402689 6.6383324 -1.6317548 -4.710209 3.4734707 -2.1486852 6.134009 0.12818746 4.6117086 -6.6659527 -5.249225 4.2870584 -13.565772 -9.617022 2.1734467 8.633114 8.101972 -10.46811 -11.407163 -5.7214513 12.594554 -10.685256 6.7127175 6.3853416 -0.7638616 9.425204 -9.623449 -0.06704486 -2.1555974 7.957221 11.056885 3.390799 5.707109 -4.0951104 -3.0473475 11.484826 -16.079195 12.4500265 3.245639 -6.0393744 10.997021 0.99906653 2.4775574 -14.155418 4.971832 12.118776 5.8733273 5.23345 3.881647 13.583513 9.335502 -10.1460495 -0.62457544 1.8824133 5.6820073 1.6179928 -9.179618 -8.73628 6.529325 -7.671121 -0.3213008 -7.6205626 -2.2677536 -8.920045 4.6484933 8.833864 -2.7294428 6.0939574 7.3204947 11.378687 -5.885355 -7.40047 3.038381 -7.479966 -5.6042147 -18.409977 1.0620346 12.779485 3.6690402 -9.053765 -4.613208 1.6665416 7.7974753 0.1483284 2.6606908 -4.710507 -5.1572795 -1.4452267 10.931273 -2.323408 3.3197994 -5.329461 6.617631 -9.252429 -0.24066731 7.527178 -0.53168553 -8.340779 1.0271988 4.182151 2.8033996 10.238349 6.6829734 5.6935205 -9.027497 7.2410994 1.5054569 9.522004 -1.8687658 3.398728 5.9627066 4.6934905 4.310734 6.4227834 10.997238 5.156709 4.285845 7.8902555 -0.5730902 3.4469843 8.247498 0.7722079 -0.52165985 -10.093789 -10.440798 2.754246 3.173498 0.69889736 -3.6878867 2.5562239 3.1089993 6.985041 -5.8553195 -6.011033 0.25181288 0.6632396 -11.313526 -5.1779866 3.165669 1.6439335 9.676305 -1.0727515 0.30768552 5.1055946 -4.699549 2.1869526 5.607496 5.108721 -0.28052914 -4.4904766 -13.029239 -6.71306 1.7921808 -6.9384894 2.700196 -8.999796 -2.984895 -2.3508666 8.292078 -4.2016053 -7.61943 1.1220737 2.175483 -4.698377 2.7763872 1.8259921 12.644889 6.6042976 -5.4405746 2.570201 1.6954092 -10.982017 2.7981968 -6.7621245 -0.9072604 -6.206896 -6.37041 2.2878444 -1.4603059 6.611708 -4.788437 -1.8009624 -2.311255 -4.586284 10.776037 9.808525 -2.3673158 -4.667059 1.5409709 -3.8997777 -7.951095 -14.262883 -4.531191 0.2633203 0.44648346 -2.795972 -8.89471 -16.474676 -1.233837 12.550011 5.7602863 5.021644 -3.7078078 18.477448 5.4375057 -6.879316 -16.96557 2.569243 -3.1678462 3.3819234 8.087359	20(29)-lupene-1beta,3alpha-diol is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 1 and 3 respectively (the 1beta,3alpha-stereoisomer). It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of a lupane.
46878471	9.58616 12.2711735 -4.650549 -15.064482 -11.32454 -8.895861 -10.6963415 11.2395935 -1.319615 15.060963 12.789998 -23.119978 -0.8667639 11.606585 -0.3152505 -19.14074 14.593391 -1.3986132 -20.180126 -0.2663524 -6.8312874 -23.603935 -14.358891 -9.945171 -9.659425 17.77457 4.549851 22.299196 -6.1965494 -25.335894 -9.419625 -9.772871 0.114234254 17.785458 12.243146 4.3637943 -6.056306 19.68371 -2.3898864 14.90569 -10.167364 -4.3470526 11.196097 -16.323572 -16.498022 2.4652853 -1.7645153 -2.8507166 -6.357948 5.331413 13.912254 -10.077743 13.970755 17.000648 11.812218 12.872742 8.893812 -4.2076654 -7.453798 -0.7119185 18.560783 -11.670164 -8.193746 14.067488 -7.0837045 -9.55709 10.55102 15.327091 4.2630954 -7.2985764 3.1848156 5.5714025 -27.629717 -9.426397 -3.8091462 -6.698027 -3.226703 4.9040384 8.319643 15.058253 0.38835192 -16.744625 -4.4555063 12.986104 4.750672 1.695973 1.7589388 10.04339 3.17004 -9.560289 -8.429881 10.084896 3.8743515 -3.5626783 -6.214458 12.542468 6.6835423 2.9456909 -7.832982 -4.065785 6.4211435 -24.91505 -16.773623 -6.884268 -3.0786881 4.0126514 3.0660384 -18.342598 -0.41545618 18.865625 -8.35855 8.755488 -17.967506 -7.8679323 12.29407 -1.6701669 11.627381 -12.141628 6.0279546 18.872871 18.31182 -7.9064636 -9.628608 -5.1942453 4.5582285 -22.085962 20.109251 5.5721045 -0.21933138 15.930674 13.116502 -12.273095 -12.501015 0.14835402 21.832949 9.807949 8.323564 8.230841 36.93012 15.870485 -11.045921 -6.070681 -5.1125994 14.197703 11.0114355 -23.378252 -8.74919 12.43244 -10.928675 4.2074823 -1.8539435 0.8136628 -34.47859 -6.3014374 -2.612563 -2.84676 21.242477 18.431038 19.449047 -13.800446 -18.611164 10.586967 -7.523398 -16.184748 -0.26346606 -12.213764 14.254137 12.129337 -12.657027 4.551143 -0.5363547 4.960185 4.8239756 3.8993123 0.5379367 -10.087906 8.194647 17.16711 1.6253306 -4.090697 9.725024 -0.49265096 -13.884749 -6.782763 12.563018 -7.03119 -25.007994 20.728363 7.898418 12.266766 27.88556 21.890606 -2.5702515 -5.13136 -7.3799086 3.2762709 12.670605 2.1785336 6.738037 -5.581334 -14.8228035 -5.180246 7.5488553 23.330753 -11.499591 -4.6187553 12.070164 -0.8195501 10.063855 12.23513 -2.100241 15.523731 5.1194916 -12.168491 18.779165 -5.2956524 -10.096147 -6.134602 7.1177435 8.285918 11.119766 -11.734966 -16.011011 10.970257 -25.563414 -9.674812 10.85485 -3.7205036 -3.7115633 -5.2501183 1.334465 8.9771805 -8.495597 -25.407028 11.1442175 7.32732 25.7631 -8.629298 3.8040862 -10.112693 10.348769 6.5143833 -16.5791 1.7343346 -4.0518055 -16.601444 4.028793 15.119433 -2.354093 -4.9098516 21.579018 7.602293 -14.153259 5.615408 0.45476866 12.610661 21.542532 -7.1939235 0.07469771 -20.285265 2.5553956 -18.856472 -6.143291 7.0114603 -4.277269 10.016495 1.6670129 -3.2482603 7.0129676 -11.328889 -10.250364 11.943472 20.673525 22.47917 9.639843 -1.2801946 6.3999767 6.7055397 -11.998679 -13.0835 -14.112927 -2.656494 -2.024915 -9.668138 10.51449 -6.2850566 -6.915593 0.87770605 18.048038 -8.193879 24.927769 2.2564068 23.483818 1.9175826 -6.7544646 -24.143835 8.467126 6.0167212 16.13186 16.719095	Cob(II)yrinate(6-) is hexaanion of cob(II)yrinic acid arising from global deprotonation of the carboxy groups. It is a conjugate base of a cob(II)yrinic acid.
56928081	10.344513 28.59786 11.41491 -32.10605 12.952416 -41.993015 -8.448409 30.411427 -15.305533 18.537586 26.38216 -43.523247 -0.94414294 -12.861854 -6.2668953 -21.029707 -1.4458203 18.696877 -60.311615 11.235975 -34.495335 -32.54858 -6.7383847 -61.000538 -19.008944 31.934244 5.2081237 43.801067 -27.908693 -30.407751 6.667255 -24.475838 -5.1895375 34.025555 43.664177 25.593039 -25.740187 72.50775 -7.7964 33.722927 -24.35427 -31.441881 -5.6298733 -12.829478 -54.20861 -4.7622066 -11.304076 19.61612 -3.9445217 46.85719 42.012806 15.131821 32.924137 26.357277 36.852863 -33.704998 7.029745 -0.36349332 -6.017723 -17.545351 -3.9581146 -56.384556 11.875843 65.00709 21.092056 7.716238 1.7382802 -4.5298886 20.712385 -9.89245 -3.1887426 -1.2488344 -37.752052 36.00278 -10.263955 -1.0422916 -23.130072 36.44819 4.569614 12.34813 -42.122066 -15.384617 -4.6981444 32.546955 15.085375 -7.1178565 26.940035 18.061216 63.614132 -29.352213 10.580184 29.665678 24.085018 1.2666419 -1.418961 -6.9562573 21.494642 -4.5568085 27.593294 27.382767 35.077164 23.9384 -36.54212 -7.3721156 -35.515503 23.21294 6.518173 2.6205118 14.352512 52.85841 -31.337332 25.543564 -35.01094 -4.619617 17.66368 -8.168967 -9.373196 22.19341 36.98437 44.061867 58.26156 18.413984 -45.767292 -7.8460383 23.17347 -78.09272 52.10088 58.028572 -1.763826 36.903267 56.32505 -23.898275 -32.94883 40.660526 51.562218 -10.217977 25.726818 12.137954 74.53757 10.423258 -35.428127 3.4638193 -1.4601232 26.308594 69.86466 -74.97385 -25.017641 63.791378 -45.819267 11.55504 24.735865 4.354196 -41.59084 14.336595 -25.047405 22.881174 47.543373 58.90271 84.52126 -8.444603 -61.96424 9.61938 -39.53793 -34.536617 36.224903 -2.7175813 56.11391 47.804356 -36.460503 31.429861 28.042557 53.151768 1.0954982 5.8973365 -15.537584 -4.992888 75.99381 35.74298 -56.738964 -63.16137 0.85742825 6.812966 -30.890131 8.1643 36.164387 18.99446 -10.240268 -1.304404 29.607033 39.257713 19.09132 66.58188 -6.878199 1.6073296 -3.617021 9.90561 10.666133 31.30385 19.47151 9.033 -37.287323 -10.928106 24.532904 30.425266 15.6525955 -30.926954 5.5729203 5.123708 4.273819 20.049282 -16.85552 -9.15121 17.877357 -41.172153 -4.850222 4.5421095 -37.179028 -8.649598 46.998238 -19.062405 -21.258749 27.480103 -26.102514 31.800606 -85.88352 2.2182531 -32.874256 8.317815 -28.953037 35.90919 3.6874228 14.7934885 -26.973522 -24.750244 5.0135145 7.0307403 64.579285 -1.4405992 -32.43201 0.25814736 -4.795874 -10.478618 17.06536 -14.958106 25.739403 12.442076 10.693715 -19.699255 -21.446358 27.065073 31.717445 -1.4945794 -12.763543 10.076718 8.524525 -3.2377114 27.634464 -45.87524 -32.595146 -12.972493 3.1200314 -32.539104 1.776442 -23.466621 34.12451 -4.2372694 6.2471104 -24.562496 42.780483 -18.548063 -20.497868 -17.03048 12.562336 7.882227 21.087288 57.26019 -24.856152 -33.747364 37.423954 -13.970938 -22.132845 -9.497592 -13.86087 -7.4115233 44.41698 10.229635 8.610626 -14.10572 33.037407 18.103823 44.362827 2.9052942 41.74383 -6.4503613 18.77175 -53.372887 19.776718 -3.1145983 25.062765 31.305426	Palmitoyllipid A is a member of the class of lipid As that is lipid A in which the free OH group on the N-hydroxytetradecanoyl group is carrying a palimitoyl group. It has a role as a bacterial metabolite. It is a member of lipid As, a dodecanoate ester, a tetradecanoate ester and a hexadecanoate ester. It is a conjugate acid of a palmitoyllipid A(4-).
9920413	0.27852374 2.6761594 -0.55086136 -0.772639 -0.80514634 -3.8991787 -2.0653274 0.52109194 1.8816521 1.8588164 0.32825676 -1.7929442 -1.0290102 3.4425697 0.8475511 -0.93219745 2.8379743 0.023264464 -5.3232474 2.5022397 -1.2384355 -4.1294785 -3.1323867 -1.5957379 -1.3138721 -0.20487532 0.058549915 3.4096086 -0.59070444 -1.0338993 0.62778604 -1.0099628 1.3896457 2.1191149 3.1683137 1.1314007 -0.9139817 1.5785112 -0.6022717 -0.6022184 -1.0886508 0.86454546 1.2580655 -1.0483917 0.2604522 -1.5331882 0.86977863 -0.19072495 0.16389921 3.36604 2.3422637 -0.86455774 2.2176154 0.9825126 0.14416307 0.91610944 -1.2697692 -0.5234835 -0.84420705 -0.5489598 0.042525306 -2.0032597 -1.4368913 1.3143077 -0.1525293 -0.66099334 1.1132201 2.8717995 -0.89630437 0.25033063 0.448577 0.83160394 -0.91571194 0.17717345 0.5592919 -2.4968197 -2.6239836 4.373641 1.3938222 2.2405367 -1.2158835 -1.5912809 0.34675825 1.1852533 0.9690939 -1.550321 1.4431807 -1.0174292 4.2433767 -2.9471698 -0.023081735 -0.19644871 -0.137837 -0.09992014 -1.1854334 0.44641775 0.045673355 0.83541167 -0.69451386 -0.44573325 0.71340364 -2.5443585 -4.1709943 -0.7312375 3.431537 1.4197189 -0.42660505 -0.6992923 -0.27276856 0.7491182 -1.8224938 -0.1515331 0.36523652 -0.6370686 4.290233 -2.121374 -0.49906135 -0.6721556 2.5300179 2.7319536 2.025392 0.73784536 -3.3831604 -1.0850884 2.6941524 -4.149991 4.081172 1.4794729 -2.0676603 2.2919688 1.5161078 1.0733008 -2.7921247 1.8485259 6.181033 2.187283 1.700594 0.89837396 2.8938098 4.656571 -1.5211947 -0.55725944 -0.28957078 2.4178312 3.6345055 -1.887135 -2.1174 2.6786423 -2.5765607 0.12688744 2.465906 -0.35963464 -5.0540843 0.8358752 -0.8057772 0.21848081 4.1624765 1.6253893 1.5097293 -1.9081743 -3.0242014 1.2490838 -1.4925187 -1.8902446 1.343743 -1.1141424 6.204981 1.8165983 -2.5890427 -1.3222209 -0.12648132 2.3028014 2.459722 -1.259875 -0.90469533 -0.625956 1.6668519 2.3054037 -0.6707202 1.4492617 -0.54979926 -0.28233528 -4.606422 -1.1753392 0.83046883 -1.3321887 -1.2781605 0.40533447 0.8782021 0.6209148 1.5062541 1.4468653 0.41366157 1.07144 -1.6831644 0.99016476 2.3321204 -0.4795324 0.3396029 0.7301002 0.035252504 -3.16304 0.912539 3.8645341 1.0237237 0.5330715 0.2347871 -1.0817293 1.252826 1.3932873 0.4446099 1.2256073 -0.17157006 -2.0802464 -0.054273516 0.6542246 -0.6624843 -0.07642902 -0.11771652 -1.5469631 0.39983457 -2.2813601 -0.30489975 1.5051442 -1.9255993 -2.2388391 -0.0020822212 -0.16009903 0.3199153 -1.1426525 1.0179434 1.0383251 2.29414 -0.18942708 -0.9640255 -0.38092557 0.98126906 0.42225474 -1.8457611 -2.3657248 -0.95060873 -2.816358 -2.9967937 0.04947264 1.5917292 -0.8239559 0.7994937 -0.1810529 -0.5488203 -1.2637829 2.2178104 1.6475447 -0.8621884 0.87877584 0.66694957 0.43740213 1.8491797 -3.7191002 -0.52920747 -0.2822649 -1.915267 -2.3788466 -1.0396607 0.41048527 -2.0206473 -1.2119309 0.97906077 0.45418912 1.5126605 0.62337655 1.3164349 -0.48648292 -0.40156946 3.0284364 3.1520374 1.2593987 1.093848 0.40122795 0.4375798 -0.25709015 -4.0183907 -1.6461141 -0.8033965 1.7308636 2.6072721 -3.405737 -2.104809 -0.11692281 4.4242 1.6529204 0.09210734 -0.1788877 4.954708 -0.02989845 0.45807743 -4.6603336 2.0711224 -2.0383823 1.1934365 2.8318198	Ascopyrone P is a 4-pyranone with a 2,3-double bond carrying a hydroxy group at position 3 and a hydroxymethyl group at position 6. It is a deoxyketohexose and an anhydrohexose. It is a conjugate acid of an ascopyrone P(1-).
46878517	-5.0917687 1.8713307 -0.58358085 -1.8302137 -1.2208792 -8.849882 -8.418501 0.18611789 0.1926008 1.2619613 11.025577 -11.793479 -0.42775214 16.881184 8.858818 -1.2936137 5.480862 -0.5654466 -14.1519375 7.6987314 -3.1330693 -5.0796657 2.1708457 -5.89158 -0.39151627 -0.28795183 -3.4787712 9.231359 -3.1291192 -2.7833238 1.4734577 -1.8816528 5.748266 5.378858 0.7116518 5.641577 -0.86467457 2.5907545 2.6971107 -2.3737693 -0.43696663 2.8635561 -4.0972357 -9.198446 6.083779 -5.2195315 9.34753 -7.1009116 3.7145896 7.0307326 7.434849 -3.572927 3.610664 5.575749 0.0727886 2.6025336 -6.309031 -5.109731 -5.13307 -1.9900811 -4.86001 -3.6353507 -4.979206 2.8038867 1.1204314 -3.6953995 2.412647 2.510693 -0.16061237 4.979064 4.4175024 -1.7852105 -0.9142207 1.539339 -3.7294796 -3.893367 -9.902168 13.701024 9.31372 9.2777195 -0.27889657 -6.2904506 -0.3598776 0.28618678 2.9222271 -1.0482668 -3.1173673 -3.6020098 12.863944 -4.484049 -3.4899805 -6.469247 0.78311825 -1.9304872 3.803618 1.6210485 2.9941714 0.6303176 -2.2172189 0.4020106 -0.75061804 -9.919228 -7.6209764 -3.2442636 3.8433623 2.9603086 1.0066724 -8.204687 3.6101463 0.9434124 -5.1719933 -1.3512573 -4.2458153 -0.629797 9.166228 -2.9830813 0.6701173 -1.9177536 3.5455077 6.242845 7.0823936 -0.0811455 -3.71315 -2.4621675 8.978679 -9.2393875 6.7984138 6.1771483 -7.032322 1.8713006 3.0831661 1.5676345 -9.455197 1.683421 12.279011 7.1400623 -0.9884042 -3.2756658 4.2153196 9.5589485 -5.066215 -3.3497493 -4.7703896 4.8244424 11.554573 -7.9020557 -1.5103067 0.23693396 -5.4563594 1.0234748 9.216025 -2.6781344 -16.22884 3.2225792 -4.565171 4.53039 6.9906716 0.30961186 1.5091021 -9.033174 -5.474616 0.56953526 -2.0787468 -2.8221085 14.286999 -5.0304112 10.232416 7.090485 -3.6866753 -3.5915132 2.5587077 3.4053397 6.292335 -3.2867591 3.13399 -1.7465526 5.778609 3.475896 -3.9535997 2.202183 4.362728 -1.3350046 -8.864698 -4.6677923 3.8823235 -3.6170254 -7.836949 5.503952 1.0743929 2.4033446 3.0587835 -2.402801 1.4530125 0.90939975 -6.870377 -1.3363032 3.1703317 -4.3816867 -1.5170945 -2.302053 2.5823877 -6.4440246 2.12372 3.5973392 -1.0320857 -0.14337766 -2.4060717 -1.5646703 4.316941 3.463766 -3.860117 6.376369 0.45786983 -0.76737964 5.0771203 1.5444118 -0.28736922 7.6996 -0.8362 -2.5339253 3.5040882 -9.943745 -6.4560566 -2.237902 -6.5552273 -2.0062706 10.447302 -4.599514 1.7597517 -6.861663 3.8429713 12.032743 2.3612769 -4.0354633 -3.26378 -0.34152973 -2.6858 1.1872501 0.10146163 -1.8821788 0.8727782 -6.6634526 -5.543793 -1.0119123 2.130915 -2.2351155 5.828949 -0.29067317 -3.2141285 0.7403406 -0.7231094 5.472579 7.481754 0.15293875 -4.5291615 -1.3756831 2.1668408 -5.2674584 2.0603325 -8.357758 -0.4690799 -6.536977 -5.4182677 6.6094685 -8.141002 0.2106173 -3.5964375 0.87218463 -0.30427223 5.9275966 4.371348 -5.086553 1.2400509 11.9548025 11.810376 -2.3863788 6.29521 5.8957286 3.7211301 -1.7487793 -10.878782 -7.3825374 -8.318448 8.562092 8.095832 -4.7458673 5.1412277 0.21588132 7.756082 1.0832123 0.88271123 1.6755589 8.437114 -4.4837637 4.388409 -3.6707032 -0.2944457 -2.0106237 2.1948626 7.004953	3',4',5'-O-trimethyltricetin(1-) is the conjugate base of 3',4',5'-O-trimethyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a 3',4',5'-O-trimethyltricetin.
46906072	-4.2014194 22.14953 2.201166 -39.93984 -4.149921 -40.87894 -9.381809 14.888649 -22.246395 7.5422387 24.742943 -31.068764 4.30021 -10.57832 -5.817139 -22.477926 3.2920446 -6.5984483 -35.217083 21.514393 -38.497765 -23.849705 -8.0227585 -36.36123 -17.990461 8.068538 27.292103 22.342524 -16.513077 -32.60118 -3.0550125 -17.456036 2.653037 34.04161 11.7365885 26.77944 5.6071634 22.004751 0.47809434 41.689236 -14.561486 -0.7014294 -6.982602 -8.463289 -45.26147 -5.347365 7.5114374 7.7954626 -12.871125 28.094454 31.612164 17.58688 6.5760536 22.459593 21.085373 -2.2844517 20.044014 4.0426598 -4.748664 -11.082788 3.2707636 -16.682207 28.795452 17.714706 -23.086996 20.072533 24.361523 11.1114435 5.6961536 2.9387589 2.070856 29.207954 -34.03255 2.5117652 -19.125763 -4.8016515 -24.345676 -0.9515531 12.109473 29.282114 -29.344067 -23.853565 -14.264834 25.526325 23.551281 -20.0266 -1.240904 18.88519 31.614746 0.50345385 -8.051476 -5.1830506 -1.4621611 23.611176 -1.8702023 7.9880605 7.2071557 -4.000348 -24.626425 11.095201 11.238197 5.6020136 -19.308102 -21.062489 -2.5477622 -9.642105 -17.913158 -1.0537674 -1.82944 31.354124 -30.142378 -22.547514 -31.057568 2.8423364 6.646418 -12.86549 6.107612 28.601437 6.7828236 28.935434 18.237623 -7.1595163 -20.290644 -7.039089 23.830227 -37.466442 46.798897 48.274765 -4.8530107 15.7024975 46.711685 0.7565987 -37.094376 31.938126 29.537693 -6.796917 -13.96962 -11.299926 54.275764 1.7656153 -7.2540917 -12.749507 9.693299 33.173237 43.56142 -56.294464 -9.699573 21.554235 -30.406593 -0.15261024 12.497131 -12.296501 -28.1763 18.428358 -4.3082643 -6.889685 30.088617 18.43212 34.954243 -21.662756 -43.12682 1.2649564 -16.39708 -28.40615 12.499534 -28.505676 52.926872 18.414541 -26.98933 0.45937514 -12.074739 25.366688 16.003004 8.70454 1.6129223 -20.769382 55.23433 42.332375 -48.74477 -50.531002 35.860302 -8.436608 -24.24863 20.483076 29.542269 14.938061 -22.185987 10.515177 15.253728 27.809301 40.00381 29.278194 9.608389 -25.834105 -10.339113 0.87896425 23.739527 14.371352 7.020964 -4.1317315 -18.93075 -18.163986 10.1424675 26.827782 -8.792 -11.083667 22.517685 12.683854 26.180176 20.677917 6.0452547 8.561546 8.231814 -6.1545305 20.470863 16.794544 -36.759743 -1.0638487 14.063196 1.3206582 6.5029817 12.418611 -29.16176 9.733256 -42.61529 7.363622 -4.1212673 16.503353 -26.141808 19.49236 4.832049 18.72139 -32.431557 -18.921959 12.1950655 12.316897 16.817568 0.14053679 -7.873023 3.3713012 15.213403 5.0596995 -4.1308165 -3.1428523 11.592507 -17.47731 1.0556067 -3.2532172 -27.89802 12.8248005 35.980217 20.505747 2.1508718 14.409342 -21.423925 -0.8083328 37.976925 -12.188249 9.299822 -11.398934 7.1597457 -28.138878 -13.572052 2.2550216 -1.7933933 5.040165 13.400881 16.680264 29.42059 -17.11977 -5.129552 -2.0047252 17.713501 25.480865 37.93236 -10.703573 -5.1758294 8.75836 -11.1002 -6.156735 -33.23969 6.7099786 -5.03165 19.040161 31.106714 2.0041387 3.8225596 1.5615959 18.499886 -6.7396193 47.72756 -4.4621096 27.689405 -19.157326 -6.8406744 -35.69292 4.8712897 5.544428 23.966536 17.428356	Ac-Asp-N(6)-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a (2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.
23724672	4.897582 13.965496 -0.55368996 -2.8634768 4.6077604 -15.410485 -5.620634 7.8876534 5.180887 7.08986 4.8444524 -11.850907 -4.0291967 9.663309 2.8935866 -2.972125 4.1202316 0.17955495 -19.114397 8.265201 -8.904987 -8.263021 -13.213622 -5.7377515 -9.978155 4.4034367 -2.6889412 8.608147 -0.32280493 -9.775562 2.7932723 2.8513434 2.6576598 7.4242144 14.405735 -0.46855533 -2.3635378 9.862432 1.7373873 -2.6688912 -8.388906 2.0456035 -0.23091385 -0.9269601 -10.378906 0.46534693 3.1318922 1.1162555 -0.20923686 5.79043 8.867447 -1.9965094 7.1272297 5.5800943 7.8888907 -1.9082384 0.23930117 -1.688221 -5.707387 -6.7151265 2.2932482 -7.5422173 4.585449 8.670466 -5.780635 -0.6162023 1.0213903 3.0145981 2.0599792 -0.8170351 -0.29754424 4.379271 -11.446723 0.7500545 -0.56644285 -1.7691357 -11.608712 10.153816 4.410364 4.6307645 -3.1516826 -7.1074705 0.16631159 8.188027 1.0854663 0.9807527 10.121206 3.4408543 11.444246 -10.24964 -2.595458 -2.630534 2.2157063 0.21344732 -5.315635 0.44990462 5.9783607 -2.29354 1.2199575 -0.33339024 5.361133 -2.1407497 -11.451453 -0.6166884 3.8054285 0.008438706 2.5494397 -2.7191007 2.0846002 12.9577 -8.360609 1.3140949 -4.85947 -3.593989 11.23875 -3.7201912 0.94708604 2.027215 10.192153 9.08775 12.676883 -2.3795767 -16.797495 -0.15842628 10.559678 -15.884384 21.486324 8.785469 -2.5378067 12.474298 6.1231236 1.0928926 -12.368769 12.52424 20.918509 0.77561927 7.1477594 -0.68273693 14.498243 11.277146 -1.8196532 -1.426965 4.219487 8.305184 16.254068 -8.962157 -6.3174458 18.480734 -15.5844 3.026076 10.217185 0.4299741 -14.442828 0.1321547 -4.454484 2.1225555 14.5957575 11.854615 15.672407 -8.882272 -8.850552 -0.9355361 -16.968714 -4.876624 2.026888 -8.924878 23.07964 7.3870525 -4.296373 -0.37306815 3.283925 2.1395006 10.6388035 -4.052425 1.5531478 -2.3941417 8.976224 4.2099204 0.37452048 0.7359185 -1.5430318 0.93859315 -3.3635535 -4.63735 11.381855 -1.3824655 0.32332462 -3.1192172 0.81511056 -2.5410733 15.346266 5.434812 2.1452942 -1.9979843 -4.475165 2.68299 -0.8172123 -1.304566 -1.0780354 -1.0478964 -0.22856748 -5.601642 8.099372 10.104228 5.153666 1.7718498 1.4359031 -4.645122 5.3139534 8.492464 2.9194925 3.0104847 0.951409 4.664187 1.0052916 9.284086 -0.20336428 2.469642 3.7094014 -3.9692898 0.79873025 -12.147653 -5.6262097 2.7174895 -9.901283 -8.207289 -4.0350823 -3.5395722 0.37787038 -2.5590405 -0.0632249 4.966857 -1.2648764 -2.2498772 -1.2307892 3.8416922 10.70554 -0.4498779 -2.9429522 -3.945418 1.3087145 -7.776515 -4.985352 -0.47800004 4.169783 -0.34304273 1.9587141 -3.6136074 -1.4013537 -1.1708091 7.722873 5.528722 0.98507607 1.2502406 1.6702915 9.246789 2.7272599 -14.398011 -5.6360846 -5.6520095 -5.189073 -5.3394628 -1.6661522 3.0336423 1.6802506 -4.3351088 1.3753172 1.39292 3.925306 0.43417332 -2.5603573 5.56966 6.3769207 -1.0380373 13.801229 3.9039996 0.816533 -8.076967 -1.3089786 0.56601334 1.3109787 -6.000167 -1.7189921 -0.9269345 4.7345896 -8.934027 -0.5473404 -6.2226005 4.786743 -3.3587105 6.942085 -3.6881819 10.617418 -3.0447404 2.235508 -11.342232 -0.8844233 1.5579728 2.1286252 4.289855	Lipoyl-AMP is a purine ribonucleoside 5'-monophosphate having adenine as the nucleobase and a lipoyl group attached to one of the phosphate OH groups. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-monophosphate, a member of dithiolanes and an acyclic mixed acid anhydride. It derives from an adenosine 5'-monophosphate, a lipoic acid and an octanoic acid. It is a conjugate acid of a lipoyl-AMP(1-).
20580278	5.728009 15.326676 -6.103621 -8.054216 -5.0987864 0.62769425 -18.621399 3.115479 -9.184614 7.4985948 9.622821 -15.725168 10.977104 23.985567 5.537167 -11.419793 6.0506506 4.5439434 -16.017704 5.3347883 -4.2614756 -8.454596 -5.770115 -10.119305 -7.2802277 5.978631 -1.3291076 13.861859 -8.226514 -9.716462 -1.5906743 -0.81684315 -4.396175 11.206745 3.6789958 11.537693 2.6089933 10.432595 1.0443866 -0.47041094 2.091897 -9.412932 1.5492673 -13.278533 -4.093333 -2.2920077 5.0131307 -9.554151 2.6070073 3.7865586 9.609086 -4.200134 7.3450613 12.46682 -0.0065074116 -2.3394942 2.3748155 -12.581062 -6.084683 -1.6010987 -0.033665866 -11.748739 -8.447738 14.578332 7.745924 -2.5016613 -1.1982156 5.8565717 -4.038117 3.1530142 2.9805527 -7.743276 -13.354027 -5.3042316 -0.109779745 1.3672633 -4.211618 14.714133 15.378778 12.145833 7.207857 -2.731984 8.739449 10.193757 -2.2108355 4.4319735 9.874807 -2.2258759 16.011385 -11.3529005 -7.052071 4.500497 7.1923714 -11.547303 -1.0668463 14.58191 4.090775 4.2148714 1.9514184 2.146653 -0.84872943 -17.228292 -16.596085 -3.8286552 -0.16474004 4.3146515 9.879193 -2.9249306 -3.0387266 6.579922 -5.5353975 -0.5277003 -16.838633 -11.141236 4.5042515 1.7270107 1.8921105 -1.8476161 5.218795 12.593174 13.533002 -3.0977986 -10.246594 0.07603948 10.148534 -15.442222 12.256915 1.7265003 4.081535 10.436077 19.117224 -8.08455 -13.561336 -4.670023 20.516058 7.0419464 7.042552 1.8481599 17.039062 15.454277 -11.0047 1.2066896 -8.312269 3.700235 4.011036 -14.518208 -4.833571 0.86834097 -9.544882 6.022527 5.433501 -2.7100167 -33.65732 0.83992136 -7.318347 -7.833415 8.860151 12.35859 5.0684443 -12.296883 -0.5245926 11.378485 -6.466679 -7.835401 10.945054 -4.4011908 3.5676067 7.06189 -3.1241064 2.9849176 -0.6575866 0.10113558 5.751827 0.9197749 -0.22341329 -0.47844684 8.466269 6.4193482 0.108270414 5.649726 5.055019 0.64075184 -8.32357 -10.025501 6.6327252 -9.320168 -17.39856 19.126541 2.7731256 6.244489 7.5399976 11.1604595 -6.3815446 -1.4065541 -0.5460098 -2.7211308 4.7584114 -3.8883066 4.495403 -0.5201154 3.8913648 -14.78727 0.3330928 5.033331 -8.202734 5.135601 3.0370898 -6.227013 9.470031 6.13243 -1.806431 20.7556 16.97546 -0.9838992 11.57041 -0.68608624 -3.2117405 3.7235544 -1.5023074 1.3121874 1.4908198 -15.555096 -4.2228417 6.4024887 -20.945026 -5.871896 15.85001 -11.50209 6.285245 -13.488664 4.5612717 6.7565374 8.927104 -22.743038 12.011927 5.614329 7.4132323 -3.6896539 9.273958 -1.895357 0.83764267 -4.81017 -6.7931356 -0.47146246 -3.415073 -9.706936 9.340485 3.9437728 -0.8483398 -0.32921535 8.98315 2.77235 0.6262296 0.20426776 1.2148626 -5.056677 11.587967 -1.0783116 -0.38657534 -16.565668 5.2597814 -6.8897924 -14.590107 8.148969 -4.182412 10.715239 2.9673955 -4.0319223 2.7718801 5.8042707 -0.30666554 2.7554407 7.179205 11.040927 4.7032804 -8.729553 5.5635514 12.442286 6.987163 -12.57386 -8.732038 -4.529646 -3.0196686 7.40243 9.804839 -1.6253631 3.9251628 1.1985452 6.5333076 -7.6571274 1.5453964 11.088709 11.959429 -0.55303085 2.7666492 -8.926769 10.799201 4.8898683 -1.3433939 9.31341	Platinum(II) octaethylporphyrin is a platinum(II) porphyrin compound having eight ethyl substituents in the 2-, 3-, 7-, 8-, 12-, 13-, 17- and 18-positions. It has a role as a fluorochrome.
12403	3.1007254 2.360371 1.6333399 -6.1875124 3.213084 -2.454594 -2.6479034 5.3993287 -6.3958635 3.076331 5.456661 -8.605564 1.4766568 -3.4214072 -2.1637542 -3.8583155 -2.5183816 5.380264 -7.4918594 -2.1080039 -5.007103 -2.7159283 1.5676644 -12.648463 -1.3575449 7.591928 -0.3697674 7.025754 -5.6226654 -4.4801435 1.5967175 -4.496767 -1.0049278 5.098649 5.543838 5.2761564 -5.717674 13.644191 -2.2774687 6.9849787 -2.2175958 -9.778693 -0.29768047 -1.8810112 -8.811469 -0.5660287 -2.8215182 2.7474713 0.552942 5.9415035 6.04778 3.729925 5.162533 5.4614596 3.5275354 -7.6431556 2.1229599 -2.2925162 1.0094109 -2.7149017 -2.3889375 -10.784064 0.80183595 12.605471 7.8542614 0.3786201 -2.1837854 -1.9554138 2.4494789 -2.0062993 -1.2324076 -4.08766 -3.763974 5.9797835 -1.2794644 0.7054233 0.8485284 5.554542 0.768016 0.06369218 -6.143416 -0.9902774 0.8792417 7.25591 1.7168021 0.0132627 3.6289387 1.9074253 11.406318 -5.8909354 3.2768826 7.461914 5.388801 -2.0854368 1.3716257 -1.0957445 1.173285 0.046736605 6.526218 8.261568 4.9289794 5.0534678 -4.117938 0.69136024 -8.837208 6.426635 2.8930364 2.1956933 3.2849748 8.948422 -4.2257047 6.8117647 -7.145939 -2.0552118 1.0725433 -0.9303081 -0.87250125 3.8305244 6.275774 8.806665 11.2339325 4.2294297 -6.791127 -0.6768068 3.2462873 -13.343705 5.5194216 8.992497 2.5350752 5.5791135 11.208139 -7.5988927 -3.524454 4.0167093 5.5988517 -2.316653 5.5313845 3.433014 11.531601 -1.0825918 -7.090511 1.7094234 -0.12047768 3.826087 9.788598 -13.404882 -5.4100494 10.172809 -7.168912 1.7822682 2.719293 -0.093267605 -5.5604243 3.1666183 -6.0486193 3.3798575 4.903396 9.684618 13.304979 0.0071524046 -8.220781 1.9028597 -6.026882 -7.042423 7.7945104 2.1919687 4.452747 9.3594885 -3.928514 7.185953 4.3336554 8.958851 -2.2015762 1.2961762 -2.6806028 -0.37063074 12.285383 4.301063 -12.388962 -12.952168 0.7878386 2.060921 -3.6635385 1.1748793 7.2583203 4.3833284 -1.8307669 0.39680368 5.210872 8.903165 1.033481 11.842456 -3.8616843 0.004495576 -0.38682184 1.1566528 -0.113515764 6.7889256 5.547933 2.0271664 -6.1572304 -1.21084 2.796669 2.9725885 1.2212962 -7.930913 0.64921135 0.12444654 -0.7607554 0.426431 -5.151822 -1.2696596 6.1206203 -9.246611 0.22640038 -1.2027063 -7.0217347 -1.8030841 7.4197955 -4.0269895 -3.8770313 5.2987304 -4.8267245 4.1539617 -17.430841 2.3909674 -4.867024 -1.0154548 -6.495639 7.130233 -0.5721955 1.4567102 -5.196925 -4.222741 0.33231583 0.84134465 10.533285 0.7394948 -3.5255919 2.0360389 -1.4260345 -3.5826197 4.250662 -1.7576345 2.7395802 4.100364 3.804251 -2.7244024 -4.039671 7.113406 4.8797383 -1.7388113 -1.444627 1.9425012 1.6075252 -3.022779 4.9379773 -6.820513 -7.355726 -4.7247634 1.4019887 -4.5898523 -1.3521371 -4.7790856 5.826195 -0.16641746 0.17173052 -7.9040318 7.5674376 -1.8675172 -4.998977 -5.2302446 1.0356921 2.1345596 -0.97856545 9.699581 -4.2513795 -3.699693 8.160373 -4.5550146 -5.0965223 -1.9398849 -3.3148167 -2.4275496 8.070154 4.5494285 2.204164 -0.720013 5.5335407 5.9081373 7.736855 3.0936418 5.3266873 0.3078955 3.6386259 -7.285902 5.879231 -0.57763636 3.351705 5.2015333	Henicosane is an alkane that has 21 carbons and a straight-chain structure. It has been isolated from plants like Periploca laevigata and Carthamus tinctorius. It has a role as a pheromone, a plant metabolite and a volatile oil component.
11578610	-1.2001693 5.4019737 -4.926321 -6.024413 1.2507349 -4.6879907 -9.539056 5.1512218 -1.5478709 0.57569027 7.101145 -7.3674345 1.7738142 6.624668 3.1012595 -2.7567494 6.402547 0.50340796 -15.300498 6.7006183 -5.423425 -3.4852102 -2.2156703 -8.695446 -1.3398544 -1.5426304 -0.05710362 7.7438607 -2.378363 -8.70739 1.1174585 -1.7198479 5.6341043 9.064037 1.657469 6.960166 4.826147 4.5025764 3.0122113 -1.6099372 -3.5022213 0.8040993 -0.53464025 -7.104863 -3.1493423 -2.6530738 9.859406 -6.3806996 -0.42889613 4.160841 9.777932 -0.40759277 5.811884 7.9612427 -0.7694909 -0.12401206 -1.9106492 -4.313699 -6.0355263 -2.893504 0.1322018 0.107225046 2.0794103 3.5694027 -3.7062812 3.1151752 1.8494112 1.6682183 -2.6889193 7.404591 2.81778 4.49222 -6.3354053 -1.5433711 -7.641781 1.7209685 -4.8435674 3.3863518 12.595038 11.435757 0.5108625 -4.860444 0.14337042 6.7848797 -1.6377223 -3.740322 0.39200202 -0.9477164 10.075666 -2.0015626 -5.2876225 -7.245558 -2.0504208 2.8523333 0.6946892 3.360777 2.329578 -1.2619015 -6.3549933 3.2573686 1.9292238 -4.791038 -7.384465 -2.936031 2.6017323 0.15261418 1.3797483 -4.3238087 -0.421434 5.818233 -3.771312 -3.870478 -4.8346667 -3.876589 6.204227 -4.641942 3.6911075 4.8337584 1.9653075 7.509334 4.2335005 -7.6951427 -4.98551 -1.8544759 8.841566 -6.2300434 12.179078 4.758944 -0.05193533 4.581764 6.4920464 -2.1324377 -13.08504 7.036204 10.808811 3.0140622 -1.7292091 -6.501453 7.0951395 9.68155 -0.84237206 -2.8245325 0.12947151 3.280982 9.210827 -11.510813 -6.790989 6.97285 -11.129051 0.096851304 8.179831 -4.3838363 -11.622919 2.4368865 0.01632449 -2.707281 5.1166034 0.93870467 -1.5984098 -7.1453257 -1.6876962 -3.300296 -8.779839 -1.0718263 5.7388268 -8.953637 12.86869 6.4845214 -3.7915697 -4.696286 -2.990503 -2.9342718 12.251777 -5.446621 6.4154916 -5.8674383 4.6444144 0.16021687 -5.975105 0.27623045 8.267122 -0.2758682 -0.89907324 -1.4123324 5.765187 0.442858 -9.356869 5.9016986 -2.4233456 1.2022413 12.577893 -2.7111206 -2.6574693 -2.7863176 -6.388751 -4.1362123 0.105952375 -3.1089823 1.7824378 -2.6677606 3.9299872 -9.3755045 3.4092257 2.706609 -3.3530195 1.9081011 -0.24832669 -2.265082 7.157852 3.6858253 -3.8132725 11.842522 4.5801845 5.4097395 9.138523 3.6372788 -4.31191 5.3958597 -2.1632318 0.6799194 6.3289256 -10.822144 -9.414166 -3.2944992 -7.0785108 2.063912 9.194195 -8.392364 2.7647474 -4.608779 0.1806227 12.446412 -0.33870494 -2.671128 -1.48175 3.248155 -2.6315038 1.8781374 2.5039005 2.420405 5.323227 -8.88423 -5.0117264 1.5525068 -1.2029274 -3.126004 7.833183 1.8142095 -7.8235345 2.937132 4.1359963 7.480767 11.549714 -1.5197129 -8.538587 0.25411373 6.2449436 -6.99193 4.735973 -9.350341 -1.0334438 -2.5657225 -6.14447 3.49878 -8.542976 -0.8815692 -0.995207 3.559244 2.8016732 3.0047045 4.51362 -3.1431477 4.834265 14.838691 14.579104 -10.849596 3.8643293 8.874164 -3.3136892 -0.19517714 -11.393691 -8.560857 -8.224081 6.595633 5.6344595 -3.0902574 3.3072264 -2.5481203 3.2761464 -4.1443944 6.2731376 1.5006319 8.72408 -7.3769336 2.547162 -8.60589 1.6922824 6.254326 1.6498874 4.3197665	Cyantraniliprole is a carboxamide that is chlorantraniliprole in which the chlorine atom attached to the phenyl ring has been replaced by a cyano group. A ryanodine receptor agonist, it is used as insecticide for the control of whitefly, thrips, aphids, fruitflies, and fruit worms in crops such as onions, potatoes and tomatoes. It is highly toxic to honeybees. It has a role as a ryanodine receptor agonist. It is a pyrazole insecticide, a nitrile, an organochlorine compound, an organobromine compound, a member of pyridines and a secondary carboxamide.
71296154	1.1946833 5.2909875 -2.4056973 -1.1514022 -4.9918303 -4.255292 -3.4199295 -0.80281854 2.7802782 7.228068 5.0842905 -4.7524924 -2.6431346 12.900209 3.1143582 1.3210478 11.779344 -3.3302214 -12.235264 5.204594 -4.2421618 -12.127609 -6.3115954 -0.64578485 -7.5267844 2.198221 -0.14121433 10.881881 0.7239095 -4.8174443 1.0996244 0.24087813 -0.78806263 6.3608246 10.1967745 0.6815465 -1.8032247 4.7379704 -5.063089 -0.7053891 -5.618845 2.8691587 8.614299 -2.806602 -1.8817048 -3.0800009 0.7861419 -0.38234013 -1.0083128 6.318647 5.781584 -5.1086063 6.566188 0.6435247 3.8066356 6.702043 -1.8342324 6.4876447 -2.1385226 0.009627845 4.809669 -3.5079415 -3.527715 10.47492 -2.8135436 -2.5396838 3.4605806 5.440585 2.645022 -6.7946115 -3.4443479 2.6687098 -7.9050646 0.08987285 3.563102 -4.1359353 -4.988363 10.081298 4.6859884 5.387979 -2.8887892 -2.1348774 0.61942834 5.539689 2.2695131 -3.7615447 3.2047913 -4.2813625 8.386508 -3.588247 0.4389784 0.07994914 -0.39218894 1.4093168 -2.7172005 3.6255693 2.2237654 3.1273885 -2.779844 -3.9325469 2.9200366 -8.282632 -7.779412 0.23527855 6.4217396 5.0315475 -3.473719 -6.8651204 -2.4577744 5.9780974 -7.872369 1.9686378 1.4224606 -2.1419268 5.643097 -6.282674 -1.1013995 -0.93347716 5.975008 5.966692 3.2535837 2.0486429 -4.0761533 -3.3853831 7.1841745 -11.295999 7.6315455 1.8497055 -5.5986056 6.194617 2.17878 -0.61632645 -8.71629 2.159575 10.620904 4.085451 4.5400743 1.1047982 8.557503 8.803535 -4.702955 0.57323414 -0.6788923 3.3597708 4.2490716 -4.094837 -5.9668074 5.4167757 -6.940977 -0.2302506 -1.6641293 -0.9081882 -9.598025 3.20383 3.48387 -1.8084563 6.267171 4.438449 7.3959136 -6.3574853 -5.205942 4.260241 -3.460499 -1.92733 -6.285933 0.47841585 9.540886 3.5783627 -6.6648717 -3.7100394 1.412389 6.1724873 1.8569889 0.12416312 -1.7887752 -3.9777653 1.269275 4.8646965 -0.45503518 4.060341 -3.137727 3.2204132 -7.262548 -1.482115 4.069504 -3.403704 -6.45996 0.3602881 3.0680685 0.51832604 7.6439366 4.7738843 3.375736 -3.2052863 3.9868796 1.8811774 6.1776147 -0.83545923 1.6814435 2.819122 2.1476047 -0.35861945 4.398465 6.5943766 1.3950814 2.997168 2.8674858 -1.6917149 3.405827 4.2566204 1.4441301 2.7540617 -2.734557 -5.6460876 2.194458 1.8610547 0.56068647 -1.7598203 -0.006654948 -0.28687328 2.7742033 -4.660294 -3.1466613 2.4869564 -2.3911161 -5.9144487 -2.3422654 1.3133092 1.1667916 1.5865364 0.27590236 1.5762043 4.971405 -3.6492996 0.3221623 0.7253584 4.706415 -1.3195435 -2.5589588 -7.8492293 -4.6149435 0.54550207 -3.0244348 1.6109034 -2.5997815 -1.3696464 -0.12970428 2.863098 -2.1588461 -4.417658 3.393238 1.0558908 -4.5356426 3.3823597 1.9625239 6.0626354 5.942374 -4.26259 -0.62085307 0.90690887 -6.7730217 0.3905899 -6.1267548 -0.91384387 -5.1075187 -1.623134 4.5511246 -0.71652484 4.122196 -0.54135907 -0.6590331 -1.8759031 -2.0838397 5.452829 5.2834935 0.12664899 -0.030879438 2.6473718 1.3347235 -4.8883424 -9.552685 -4.138518 -0.5321647 2.704978 0.24579397 -5.586153 -8.675836 -1.9086797 8.096674 3.325021 0.92856723 -3.2563813 12.8339 2.8500109 -2.6653173 -9.0027075 3.4317994 -2.6281414 0.6091723 5.5966244	11-oxo-ent-cassa-12,15-dien-2beta,3beta-diol is a diterpenoid that is 11-oxo-ent-cassa-12,15-diene carrying two additional alpha-hydroxy substituents at positions 2 and 3. It is a diterpenoid, an enone and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.
139291704	7.593993 12.414185 0.990189 -5.3204937 -2.6470547 -8.682039 -8.313453 2.6608298 -10.844668 8.976382 13.461297 -7.125034 5.053829 6.2322173 4.120287 -6.5378757 8.566883 4.8531528 -18.49917 6.834397 -2.1653044 -6.72043 -3.3087301 -7.9287405 -9.469274 4.7762437 7.2014275 13.206496 -4.6687517 -8.688841 -0.52499056 -3.6968246 -4.8684807 6.0299416 18.062204 7.2535872 0.7727891 5.0208993 1.6240757 2.4728408 1.5203503 -3.7808383 0.23780873 1.0845731 -7.3548317 4.802675 -0.87760746 1.6398046 -2.5348396 2.0308928 8.028604 6.486674 5.162111 5.3859534 0.23311347 -3.368915 -4.4441476 2.2172809 2.4005861 -5.907962 2.445198 -7.4058943 -1.7656823 9.643109 1.6181595 -0.15348628 4.813001 1.2051783 5.962935 -12.461105 8.372803 -0.52523243 -6.994483 -0.076577775 -0.5570062 1.6955073 -7.867207 9.679546 3.0236828 4.8430424 -3.949039 1.5388811 2.0498326 12.444686 2.4673645 -2.4089708 -4.3185763 -3.4729073 10.616528 -6.5728264 4.5555606 2.7854483 8.294437 -2.1176882 -3.067106 1.8630446 -2.0372996 0.26631013 -1.9848301 1.6284943 5.400836 -1.8571137 -7.6513915 -2.11969 -3.4322238 7.6724205 -3.2812574 2.5566738 4.0338235 5.4460883 -5.054306 -1.030138 -11.215932 -7.5066476 -0.046123784 -0.13274455 -9.465498 9.225132 6.242734 10.386124 12.545751 -1.2088256 5.1676006 2.778041 10.501533 -19.531826 11.886497 11.748177 -6.7998085 9.32807 8.707517 -4.081723 -6.2088966 4.517662 10.682277 -6.571188 2.8217552 0.55304617 12.517272 6.181591 -0.65265834 0.14690298 4.683915 6.4231243 9.774234 -14.158184 -5.128971 9.247781 -7.463713 -3.3307216 -2.7652326 -2.9494321 -10.884122 4.2400775 1.5908178 -2.65589 -1.2284533 10.082873 14.587446 -3.1327794 -12.348693 8.720574 1.1719153 -4.703206 10.002872 0.5660101 5.947034 12.121702 -2.7833848 3.6347592 -2.8163524 11.306015 -0.30730894 3.8071985 -3.7903268 4.7926455 12.808092 4.0516553 -3.3586884 -2.4735048 1.9250144 2.5358584 -10.372424 -2.3089209 5.8175364 2.9769702 -6.2765164 -4.2006555 2.9615574 5.3070545 4.0144315 10.913181 3.1415558 -3.7049844 6.347585 8.394724 9.319366 1.4937354 7.622855 3.4876926 4.520223 2.9106243 0.24607794 -0.6214091 3.2272975 -4.6980777 1.2214248 -8.843696 5.1988306 -4.1309795 0.11012307 4.0741806 8.297828 -8.470478 5.9315715 -3.553554 3.2458644 -8.360118 5.0579925 -4.323245 -2.134013 8.949023 -5.075406 4.3289227 -13.043247 3.997396 -10.505229 -0.52808625 -2.513888 6.549447 4.986973 2.2435036 3.5071185 -3.852713 3.1863172 -3.2161944 5.5404677 -5.4651628 -8.840869 -13.314561 -5.4943686 -2.489298 0.3380343 -5.4037848 0.25211722 7.1900153 -4.632059 -0.4732286 -4.72045 8.879631 8.8948 3.796699 -0.4926728 2.9676502 3.9960387 -5.3637815 10.833966 -0.9912797 -11.76651 -6.7084184 4.7177153 -7.018984 -4.799979 -4.4488587 0.33460522 3.9776235 12.733563 -2.2767463 9.223375 -1.4837548 -4.999227 -2.0288181 0.3055423 0.55960715 0.129889 12.662997 0.109551005 4.141203 6.868941 -4.192795 -9.077464 8.506589 -3.6916978 4.897712 7.1175265 5.5147786 -0.78222376 -2.4707863 9.831463 8.250089 4.979697 1.389266 4.930224 -0.9546423 1.6639304 -0.8305495 -0.13314143 2.858813 3.4324138 2.768389	4S(5)-epoxy-17R-hydroxydocosahexaenoic acid is an epoxy fatty acid that is (6E,8E,10Z,13Z,15E,19Z)-docosa-6,8,10,13,15,19-hexaenoic acid which is carrying an epoxy group at position 4S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid that can be converted to a D-resolvin. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and an epoxy fatty acid.
8094	0.6482585 1.4246001 -0.08638701 -1.9520152 0.20409206 -1.5833147 -0.82090175 1.8280941 -2.132666 1.201472 1.6133497 -3.259236 0.5226097 -0.83133745 -0.72404265 -1.9182469 0.463431 0.7620694 -3.3170812 0.3191995 -1.7122991 -1.7718549 0.29627597 -4.019828 -0.45857733 1.6491207 0.27075738 2.3396187 -2.064042 -2.8480234 -0.34512675 -1.6860523 0.23258151 2.9472742 1.5844519 2.3183405 -1.245913 4.3582106 0.011182943 3.1750197 -1.4214072 -1.5327812 0.18244925 -0.9864545 -3.7157645 0.32669052 -0.46580404 0.9646648 0.0070374124 2.1930263 1.9565407 1.2207369 1.6938652 2.8390698 1.0185059 -1.3518289 0.8185613 -0.9178671 0.18946066 -1.256851 -0.17727894 -3.7466285 1.0926385 4.2885427 0.9001285 0.37609667 0.21809623 -0.5218896 1.2964784 -0.32538328 0.52784544 0.039569486 -2.0620544 1.0880891 -0.5942432 -0.6763758 -0.59789574 1.6274989 0.45094216 0.42400634 -1.6583389 -1.3764272 -0.14813258 2.7387831 0.80661136 -0.5645169 0.15873715 1.2075344 3.2840772 -1.7554395 0.50952566 2.3373609 1.4058076 0.41529083 0.42745137 0.22371744 0.64590955 -0.35840333 1.3940568 1.2861171 1.2244525 0.6961853 -1.9528378 -0.605445 -2.686142 1.8735781 -0.07691307 0.26592368 0.39794675 2.769998 -1.364993 1.2332419 -2.7625513 -1.0975438 -0.2647531 -0.2712318 0.36353403 1.8984354 1.4291929 2.7931206 2.8707418 1.0613197 -1.9721918 -0.7249347 0.7926937 -3.6069064 2.3428278 3.0189698 0.2550359 1.7431546 3.4819207 -1.5390197 -2.0610578 1.4477892 2.3906894 -0.22918162 1.1879448 1.1474078 5.5635166 0.5853687 -2.034296 0.42249238 -0.34525946 1.9436983 3.6721256 -5.1498413 -2.177927 3.0653274 -2.2900565 1.2659297 0.59145373 -0.33806992 -3.3101518 1.1140547 -1.1929443 0.75868726 2.6806643 3.3719993 4.902256 -0.63338923 -4.3969274 0.7028423 -1.8284787 -2.3173943 2.0076256 -0.7572993 3.0803702 2.9587014 -2.1992972 2.0931246 1.5979701 2.9907308 0.27798802 0.95459974 -0.8982002 0.09365509 4.818874 2.3782954 -3.4281836 -3.8199542 0.9804124 -0.24711515 -2.2250657 1.1151178 3.057154 1.5308381 -1.5498645 0.298901 1.1875778 2.7075033 1.6014587 3.987525 -0.32470477 -0.37752417 -0.44590375 0.41184548 1.3937889 2.3271089 1.7069492 0.06313016 -2.5038702 -0.23520365 0.85469913 2.173383 -0.5471054 -1.8963277 0.70202965 0.30536705 0.45024005 1.07335 -1.0956309 0.33639738 1.6186792 -3.0057945 1.7992924 -0.6182934 -2.8743265 -1.5631388 2.8804398 -0.90702546 -1.3457147 2.3538463 -2.4534857 2.5607958 -5.5708604 0.7768486 -1.4319022 1.1391963 -2.3489652 1.5040618 0.34070832 0.44995335 -2.0374627 -1.8591158 0.2459276 0.79103756 3.5205002 0.11993595 -1.7798216 0.006308578 -0.2830853 -0.4159242 0.6753261 0.09255439 0.97958755 -0.5318692 1.2356497 -0.49254423 -1.8983958 1.3395723 2.6874151 -0.26202404 -1.3216974 0.5424803 0.50275064 -1.0057929 2.6719558 -1.7008361 -2.0881844 -2.008472 0.9213011 -2.3464744 -0.8651102 -1.3402025 1.1414541 0.5256678 0.70942575 -2.4885137 2.4587276 -1.1978569 -1.4719121 -0.9903426 1.7656989 1.5814934 0.27951849 2.6456094 -1.5843525 -0.9345366 1.2194989 -1.2959621 -2.4332519 0.19661888 0.18820459 -0.7815062 2.6241238 0.69092655 0.7278212 -0.6238107 2.4085052 1.3501673 3.8404634 0.18096541 2.636298 -0.7060065 0.60884976 -3.2489774 1.3024601 -0.20340383 2.1172986 2.2533429	Heptanoic acid is a C7, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes. It has a role as a plant metabolite. It is a medium-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a heptanoate.
119058219	-2.6026614 5.368796 -1.5068934 -1.7415797 -1.2327585 -10.485716 -7.000952 0.27136093 -3.185704 3.8390105 11.840323 -9.808447 2.755555 12.507735 7.669705 0.28371882 6.595797 0.4912251 -14.038317 8.205052 -3.1404366 -5.2383513 0.74593484 -8.173884 -3.581403 1.282252 1.9751592 13.954645 -2.2118273 -3.2907288 2.124052 -2.9714255 4.6749945 6.9430914 5.056869 5.0656075 2.9300961 3.4017615 1.0621312 -1.3032948 -2.1715438 3.3656304 -0.58088887 -6.822245 3.039255 -5.8116503 7.0797954 -6.6162624 1.9251192 4.9479437 7.5417376 -1.7662706 3.626851 2.9818509 0.8377694 2.5001688 -7.5401144 -0.99056864 -2.3925266 -2.542917 -3.333607 -1.202674 -4.1209846 6.2713 -0.6422455 -2.7302406 2.4242506 2.7060304 2.9782274 -1.1741421 4.025256 1.2219853 -2.6536772 1.6480179 -2.071544 -4.207466 -11.514629 12.512923 9.18302 8.892905 -0.18385693 -5.119247 0.06812022 1.1335549 1.684659 -3.7933736 -6.107322 -5.539564 11.1025505 -3.936467 -1.7432818 -4.9955883 2.2337728 1.1213574 1.0577884 0.7813906 2.587156 -0.44556978 -4.2997384 -1.4835681 2.3026948 -8.570381 -8.127799 -2.471703 3.7129455 4.0312595 -1.1120598 -7.536592 4.0705523 1.0188813 -4.321467 -2.2780175 -6.04027 -4.009078 8.20144 -4.394393 0.61027026 2.845624 2.815754 6.7027783 6.402072 -0.15482748 -1.8407354 -2.2074656 9.562201 -12.067572 8.726194 6.403404 -7.289375 3.021187 2.0844789 0.44754317 -10.735305 1.6258087 10.343814 5.768969 -0.7642928 -4.4000206 5.937228 9.353823 -2.9159741 -0.3794297 -1.0701741 4.338528 10.324052 -10.838537 -3.5802023 2.1096842 -6.6209683 1.6758536 6.392317 -2.9180472 -14.433304 3.4391496 -0.61253595 3.4976358 6.3703847 0.45243096 3.993347 -9.0098915 -7.9461703 2.2023702 0.027691066 -3.3091872 9.168308 -2.2485673 10.4123335 8.560227 -5.2025356 -5.1249113 -0.18824874 4.818458 6.0258355 -1.2672895 1.5158467 -1.3985788 5.003923 3.0527737 -4.6820717 1.7655108 4.197292 -2.2671309 -10.34313 -4.523565 4.5240107 -2.964683 -7.385147 0.119285256 0.0050795227 1.1088141 4.0784655 -0.8275362 3.6725345 0.30346873 -3.4931972 1.90075 7.03576 -4.1329784 1.7669489 0.6069344 3.6334078 -5.036688 3.422336 4.441342 1.0073396 -0.7600072 -1.4780712 -2.9773932 6.391844 2.2029443 -2.3970118 5.7149854 2.3058245 -5.1436205 5.117087 0.37943655 0.18574429 1.7348118 0.8312618 -3.7180989 4.3981805 -5.828229 -8.130467 1.1358402 -5.9923987 -1.2796537 3.6132238 -0.52672696 0.28146148 -2.0573678 5.394101 10.178488 1.9020841 -2.817282 -3.0667531 -1.0799167 -2.859832 -0.7332736 -3.652122 -4.1279693 -1.5762744 -5.6430774 -3.532491 -0.5651163 1.4696356 -0.47694454 0.47993296 -0.22049129 -3.8766594 1.3647807 1.8695232 7.4852076 3.6454 2.213363 -2.7792983 -1.4762318 4.51708 -6.7067757 -0.51827574 -4.5456963 -1.9002558 -7.059285 -5.6219497 0.8440612 -8.801405 1.4148861 1.8933536 0.89521444 1.0569117 3.6936386 1.1947738 -5.4454064 1.2319 8.9074 7.3143473 -1.3107357 4.6567535 6.6542635 3.3007529 -0.68374324 -13.596758 -3.3001065 -6.5860186 7.6221056 6.6295834 -4.714341 3.31276 -1.2424526 7.525817 2.3672464 -0.033801027 0.13554896 8.125262 -1.9681146 2.1101637 -4.45084 1.0101423 -3.3250098 3.374622 6.830256	(+)-DCA-CL is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, an aldehyde, a lignan and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (+)-DCA-CL(1-). It is an enantiomer of a (-)-DCA-CL.
60846	-1.4906261 8.230248 -2.750923 -5.9080076 -0.5043749 -6.5200367 -6.9767094 4.5896997 -7.9186277 3.7984312 6.997992 -9.593379 3.5965416 6.824413 3.0072024 -5.089327 0.7954802 1.7448635 -11.564254 4.5669265 -8.95235 -2.1186366 -0.46496555 -10.69871 -2.8840098 0.6207918 -1.924427 7.1437 -3.7334335 -8.554002 -0.9752907 -0.11510098 1.5904608 7.715241 3.700645 6.996268 0.6109358 5.3545012 1.2993677 2.6533227 -2.0770397 -0.0742464 0.57300556 -5.358681 -6.6086864 -2.323057 8.944143 -2.850044 -1.1020437 4.7313 9.297004 1.0575122 4.576075 6.4974766 0.7288786 -0.7265887 0.3486773 -5.875305 -5.410274 -1.3412476 -3.814454 -4.8432455 1.6990288 8.4727745 -3.730719 3.544677 0.06736018 0.06975655 -1.6020288 4.4391594 -0.5232692 5.1966977 -7.042362 -1.074635 -4.0277495 -0.81314087 -6.1939983 7.2450943 8.064215 9.92111 0.49416927 -2.5502534 3.129607 5.485126 -0.58293796 -1.7663453 3.112167 0.1779013 11.375903 -4.3400307 -3.0736778 -6.5926285 -0.97881913 0.58906156 0.17223531 3.3510623 0.4253626 -1.1091119 -4.702487 1.7764338 -1.6737593 -4.095316 -6.1301136 -4.173859 3.3731534 0.9388473 -0.57502323 -2.4137876 -1.0844293 5.7241173 -4.9497037 -5.75067 -9.610115 -5.1013675 4.9389024 -3.924603 4.7764516 5.454629 2.7630675 9.646371 4.4727507 -0.5911978 -8.676828 -1.4828048 10.659311 -9.782833 11.556986 9.642073 1.3245999 2.9358366 11.458422 -1.4421337 -12.279889 4.732394 10.492344 3.0247083 -2.8899908 -5.7036934 8.729765 5.2332473 -5.5785685 0.076971464 -1.2384454 6.6580315 12.269847 -11.094945 -4.1705875 3.9181013 -9.819263 3.4090197 9.455711 -6.8756695 -16.192976 4.270548 -2.628337 -4.0175056 5.333799 2.973369 4.5515227 -10.867259 -3.05861 0.101269975 -7.569357 -4.1233234 5.7067947 -5.0951376 13.734826 6.8369536 -2.7522483 -0.2012369 -0.43676218 0.68550193 7.2672687 1.0406517 3.4102716 -5.3196983 9.048315 2.4863572 -9.106754 -3.7188237 9.2905655 -1.773917 -6.0009036 -0.104460075 8.327191 2.0359468 -9.030813 7.366442 -0.8166893 1.4357927 11.578534 2.5167403 -0.4484265 -5.912275 -3.69043 -4.8960295 3.8269863 2.5474985 0.9343415 -0.6934211 1.2858733 -9.881493 2.42853 4.5609193 -0.11171889 2.4363263 1.9467309 -1.6682727 8.070653 4.2248693 -1.2606962 10.112018 6.706991 3.608191 8.706331 5.0679817 -3.7911162 5.0772676 1.0820358 -2.539206 0.48258534 -11.959112 -9.129808 -1.5180668 -14.270125 1.285051 7.6039057 -4.429894 0.14828598 -1.9050014 1.2710203 11.171702 -0.18735725 -5.8675942 0.7819093 2.962305 0.66361725 0.68556195 2.0006528 0.09478603 -0.054477237 -5.7220254 -4.0427065 0.117615595 -1.7599665 -5.07232 5.926512 -0.3502353 -7.502624 1.8453082 5.2936635 4.750215 5.1834984 -0.09957018 -4.2319436 -0.46153224 7.495201 -5.789435 -0.018832654 -8.381884 0.12755437 -4.1703925 -8.583397 4.8114514 -5.5553412 0.43629515 -0.20476195 -0.37563065 4.0547843 3.676136 -0.13145201 -1.8347393 2.6508768 10.184082 14.578896 -5.252781 2.7818303 3.5844007 1.1140373 -3.2107475 -9.467196 -8.161939 -3.429077 9.31033 7.174299 -2.1792662 5.04764 -1.8904955 6.9747887 -0.6513498 6.7753167 1.4950144 8.92983 -6.0097036 2.034998 -7.7573323 2.716044 2.9074357 1.9256233 4.78606	Valsartan is a monocarboxylic acid amide consisting of L-valine in which the amino hydrogens have been replaced by a pentanoyl and a [2'-(1H-tetrazol-5-yl)biphenyl]-4-yl]methyl group. It exhibits antihypertensive activity. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, a xenobiotic and an environmental contaminant. It is a biphenylyltetrazole, a monocarboxylic acid amide and a monocarboxylic acid.
446475	-0.42508674 4.129293 -3.4218888 -4.0444875 1.1518621 -6.2081146 -3.3007598 3.2551005 -4.9230604 4.3187017 2.731666 -8.5897875 0.7157275 -3.218572 -1.2001826 -3.6279495 1.2755829 -1.4665858 -8.369034 2.655886 -3.600748 -2.5818396 -2.5496042 -6.623257 -1.3119152 2.5979884 1.4404149 4.2967525 -4.757854 -5.986911 -1.5363278 -0.9618921 0.7520466 5.70727 2.0535257 2.321692 -3.8490825 4.691732 1.2755951 6.3172755 -4.362132 -0.2537402 -2.0703385 -0.35392106 -7.972216 -0.7372551 -1.0076767 0.43900278 -3.3337438 4.4299374 2.4077785 1.7332147 0.91594476 3.6102717 3.2855284 -0.56078416 0.06138289 -0.0061888695 -1.0238482 -2.9530764 1.4518963 -4.16171 4.178281 4.2049494 -2.4212184 2.6101556 3.559347 2.1578996 -0.024836395 1.2183254 3.7321804 3.3520594 -6.1612873 1.0316403 -2.3495116 -2.1292686 -2.3961303 0.501833 1.4304041 5.4852824 -5.1082754 -4.505335 -4.8761683 5.6993923 2.0213277 -3.0498803 -0.93697226 3.6077557 5.3966985 -0.6598331 -1.0069163 1.9052666 -0.9456417 3.1754282 -0.87799776 -0.13396746 -0.45675296 -3.5002155 -0.8735708 2.6957364 2.5134475 1.8590994 -4.6348095 -2.424188 -0.13605559 -0.790383 -0.17350915 0.35717684 -0.26972964 4.2772093 -4.024677 0.3793946 -4.690667 0.6902529 2.0801685 -2.9639637 2.5291328 2.2531352 0.37542978 5.2722 2.2174883 -0.07363792 -3.6252735 -0.6951348 0.084725454 -3.8288524 5.926527 7.2163434 -0.27131832 1.9758503 7.0229797 -1.1902027 -2.1347415 4.166273 2.8779619 -3.0326998 -1.771707 0.75711626 10.240848 0.00424375 -1.8393731 -1.9600132 2.0358584 4.1808367 7.2179785 -7.5892267 -3.6216173 6.061074 -6.1566186 1.4224272 2.5729108 -0.4074728 -2.2563527 1.345666 -0.34953028 1.2252158 6.560544 5.085633 6.6442704 -1.4457575 -7.470353 -0.16115475 -2.1081185 -4.062498 3.577733 -3.9913158 7.998245 3.626027 -2.7438781 0.06466353 -1.6221431 2.9522262 1.9262112 0.8988454 0.13871662 -2.131196 8.489906 5.1816435 -7.3948526 -8.862469 4.04314 -2.7095125 -4.951392 0.20490366 5.5789275 3.9279208 -2.006829 -1.4455692 3.8918307 4.485578 7.674281 6.088742 0.96477515 -1.2650421 -4.8444324 2.4677432 3.0772035 2.6985989 2.9502943 -1.860847 -5.5466223 -3.660785 1.2575223 4.472118 -0.8349876 -2.9901452 2.5475411 2.4508545 3.3603866 3.1457531 -0.9216033 2.5480483 1.7022843 -3.8213775 3.901017 0.8605654 -4.7183127 -1.5125043 4.9187527 -0.026439235 -0.43856728 1.1132034 -3.7574942 4.104843 -8.886851 1.7002554 -2.8419933 0.13204214 -5.2114234 3.4190435 -1.5392663 0.67626375 -5.8538504 -1.7339582 0.68680143 3.3974872 4.8961186 -0.4500828 -0.5087076 -0.6671594 1.9067475 0.49235392 -0.6346298 0.39737582 0.63436246 -3.476565 1.6589638 -1.3816911 -1.1441339 3.2325408 6.401319 0.15253802 -2.3070686 3.9580274 -1.0454609 1.9636002 4.694639 -5.0879035 -0.28112048 -1.8880804 2.2505605 -5.2872486 -0.99727917 -1.8803738 1.8582437 0.99900854 2.7261596 2.2016191 3.841147 -2.3157928 -4.864584 0.69611543 3.9065025 2.8510745 2.6143954 1.4626732 -1.540923 -0.5865711 -0.33767956 -0.6995454 -3.60194 -2.6091692 0.79485404 -2.0124333 5.311495 -1.4978509 1.5009959 -0.121048585 2.3943558 -1.1929799 6.5145054 -2.863121 3.0290112 -1.2784685 0.025586762 -5.120337 2.0435712 0.9292648 4.7036896 3.942809	N(2)-(2-carboxyethyl)-L-arginine is an alpha-N-substituted L-arginine, a member of guanidines and an amino dicarboxylic acid. It is a tautomer of a N(2)-(2-carboxyethyl)-L-arginine dizwitterion.
70765	-2.2331748 3.453974 -1.5322093 -0.91892457 0.99460137 -3.3438938 -3.63625 3.5289989 1.5940053 -0.0014672987 1.6194416 -4.928936 0.46546507 6.7681093 1.6661803 -0.93495727 1.127396 1.5027916 -6.4948516 2.7908084 -3.8261027 0.2466287 -3.6863203 -1.1906989 -2.297408 -1.1277367 -1.3662866 2.5329225 -0.73453367 -2.959962 1.3897204 0.048860013 2.0525393 1.3037051 3.2000988 1.0069739 2.3150222 0.62024736 1.1691304 -1.4461112 0.12208575 0.30222788 -1.9531374 -1.3885512 -2.9639523 0.013025306 3.0797045 -0.5360725 1.8819902 -0.21040055 2.847434 -1.4053918 1.7188474 2.6341243 -0.07826783 -2.5289779 -0.1591231 -3.6418216 -3.92997 -2.5750341 -1.4570125 -0.24524504 1.3728491 0.9567736 -2.7784045 0.19582386 -1.2865732 1.2392085 -0.57933164 2.1464965 -0.9550916 -0.34793845 -2.517881 -1.84648 -1.4376153 0.52023256 -2.8801863 1.9503424 2.8557498 4.3302608 0.8346721 -0.4337464 2.0159204 3.568143 -2.0035355 1.0076649 3.5329888 -0.35562524 1.979522 -3.7337205 -2.7753341 -1.743924 1.1534524 -1.1346728 -1.0533342 2.0830584 -0.45291764 0.28812686 -1.9533925 -0.81592435 -1.9522933 -0.8826267 -2.978234 0.41999286 2.4824948 -1.5957196 3.4089262 -1.1842489 -1.6307771 3.3846364 -0.102510974 -2.4028962 -1.8350627 -2.3418493 4.0581503 -2.1074839 2.8168576 1.4437337 4.420193 2.9576735 2.3218718 -1.1527469 -4.899453 0.97607774 3.7137594 -1.9229286 6.446573 1.8465655 1.384948 2.8427105 3.1480012 0.6755536 -5.0663404 2.4098086 6.8724256 1.5965992 1.1851281 -2.4892318 4.16319 6.2253227 0.5508243 -1.4242702 1.1110144 4.051771 4.387704 -2.1655881 -1.2198013 3.428458 -5.101712 0.07727632 3.8906605 0.38504043 -8.895824 -0.21158242 -1.1027315 -2.180598 3.457208 1.2823247 2.3446517 -3.7795668 -0.14120218 0.9579296 -5.8496594 -1.6877612 1.5453358 -6.030829 5.557076 1.705014 -0.4571728 -1.4773002 -1.3823173 -1.6167545 5.100747 -2.2589328 2.368343 -1.6316315 -0.55119926 -0.1253946 0.61234903 1.1610141 3.1604755 -1.3773698 0.9338734 -2.000649 5.1271906 -3.5656793 -2.4682376 2.7513647 -1.3066397 -1.3581958 7.7067323 -0.22838902 -1.0257212 -1.6525767 -1.5253981 -0.24041353 -1.7745606 -2.9850018 -0.98373467 -0.8830675 4.1849546 -3.9960704 1.7673086 0.7001986 -0.6935343 3.56496 2.3040383 -3.0141551 4.551126 2.4683943 1.4298271 3.6762784 2.4311118 5.167596 2.3918195 3.5477862 0.9435375 3.224028 -2.6421955 -0.71985346 1.1138504 -8.102595 -2.767731 -2.004333 -3.6187522 -1.0128794 1.7681973 -3.7402024 1.2302302 -3.632475 -1.9954855 2.7143064 0.06761752 -1.1709229 0.36905843 -0.15007155 0.5865501 -0.21178687 1.8406291 0.33112687 0.7695037 -4.9121284 -3.62147 -0.6758742 1.8681353 -0.595233 1.564866 0.4578034 -1.7167794 -0.32081655 3.6522694 2.8501308 2.8522546 -0.39498788 -2.9239485 1.2900919 1.3236481 -5.2550693 0.5974082 -2.8120332 -1.0876107 -1.7376845 -3.7731888 2.0338943 -3.3336446 0.5243833 -0.4893306 1.9050637 0.34340513 1.4708041 1.6726617 -0.076058775 0.7439155 3.5202703 5.7452993 -3.120334 3.156751 0.44076443 -2.1950865 -2.3526287 -1.340595 -1.5688555 -2.595651 2.5895422 1.548947 -3.1300511 -0.19395036 -0.56071365 0.65379834 -2.2946033 2.0754292 -0.0419049 3.0466306 -3.0203273 -0.27280632 -1.9471825 -0.632924 1.662043 0.20869422 0.08115246	1-methylhypoxanthine is a methylhypoxanthine that is hypoxanthine with the methyl group at position 1. It has a role as a human urinary metabolite and a rat metabolite.
10400473	0.8961688 6.4246044 -4.106763 0.83162284 -3.387884 -6.0582 -5.585897 0.33865649 2.8927507 6.424263 2.2012124 -2.9473188 -1.7798283 10.415912 1.9101143 -0.3697567 8.064578 -1.1698375 -11.095583 3.3154986 -2.4369385 -9.434478 -5.263272 0.9797356 -4.312197 0.017470106 0.23436517 7.1881876 1.4322863 -3.8996012 0.7236693 -2.8125672 -0.0043677986 4.4867935 7.6672344 -0.9530673 -0.28273204 3.808076 -2.6953132 -2.5624728 -2.6671474 2.7417684 6.000412 -4.0314074 -1.8458089 -6.7094855 0.11197242 -1.2681524 0.10453613 4.5291195 6.5601225 -3.0524805 6.1546955 0.72092116 3.038827 3.6300535 -2.9613357 1.1669126 -1.5777003 0.16615677 5.060414 -2.0365095 -3.8906772 7.1031647 -1.9334519 -0.38961047 4.0490856 6.6460133 1.5433078 -2.7065556 -1.4439524 2.2637258 -4.63093 0.33326066 3.1520185 -2.73241 -3.8542485 7.200358 3.5479214 5.349451 -2.9097586 -1.3925807 2.4432075 4.410642 0.62429214 -4.0777125 3.7621386 -3.859483 6.9737945 -3.4860687 0.7290172 0.97633755 -0.9979259 0.81227285 -3.7417624 1.2667195 1.8859642 1.7562593 -2.4665697 -3.9273887 1.8572217 -5.5178776 -7.4379253 -0.54644454 6.8735747 3.143279 -0.73739916 -4.21715 -2.0380619 1.9753731 -4.0415287 0.059918873 1.4582609 -1.1678832 5.9156103 -3.6418376 -0.2387606 -1.8170432 5.718716 3.39695 1.7945538 -0.13792093 -4.5862274 -2.9199562 5.525283 -8.036218 7.5036683 0.65538764 -3.6221037 5.411753 2.8009558 1.8532207 -6.1743746 2.6271043 10.566082 2.3668096 3.4118965 2.147049 3.2211742 7.146947 -0.5158001 -2.3857286 -0.70316064 2.909789 5.304428 -0.68188 -3.5124595 3.7865913 -6.39523 -1.7423606 2.0385363 -1.958434 -9.896648 2.7491243 1.3259706 -2.3037028 6.343706 2.8703344 2.283653 -4.37196 -4.1560535 2.8230255 -2.5933175 -2.3511379 -1.5020751 -0.5013318 9.732069 3.8639743 -7.5359864 -4.0414724 -0.31233892 4.79023 2.6782143 -0.13610727 -0.7580108 -3.1026847 1.1348808 3.361183 1.1379677 4.7826715 -1.6547229 2.7701588 -5.6937 -2.8534179 1.9489517 -3.4546676 -6.719582 1.7257416 3.9447742 0.15416989 4.9337835 2.6397772 0.19115572 -0.20306638 0.30864674 0.95333624 6.095219 -0.07193338 1.393919 3.9832132 1.1260245 -5.077857 1.6885874 6.444728 2.2386286 1.0205076 2.2923772 -4.1249013 3.7833774 2.34956 2.0407686 2.40023 -0.71384084 -5.442307 -0.22252291 1.6612252 -0.1546753 -0.55497 0.5585905 -2.637236 1.3080099 -6.3291655 -1.1563413 1.9455663 -3.5369308 -5.174068 -2.301797 -1.5806305 0.9924222 0.91472155 3.2501633 2.2475019 5.3013134 -1.0270401 -0.73441684 0.8046309 4.0964284 -0.827964 -2.917583 -6.3567367 -3.2707474 -3.5346506 -5.721174 0.2881802 -0.7651989 -2.8832343 0.4979201 0.20028543 -3.297872 -6.639653 4.1940627 3.61213 -3.7222068 3.2810595 2.849904 4.2803884 4.9536004 -3.8995957 -1.0402938 0.7198502 -4.835167 -0.45032758 -3.3618984 -1.4287586 -6.072772 -2.2013097 1.8998204 -2.1972778 1.7585042 0.6803427 0.16159204 -1.6522927 -1.9127178 3.3967524 4.2325377 -0.3186017 1.6087404 3.0832803 0.18255073 -2.3524742 -8.940841 -3.3005505 -1.2920909 4.384774 1.3224702 -4.8073125 -7.8196826 -0.25739455 5.526113 2.4364467 -1.5839365 -2.2174733 10.714943 1.5662837 -1.1828814 -8.292225 5.093402 -3.690298 -0.58959 5.6914997	8-epihelenalin is a sesquiterpene lactone that is the C-8 epimer of helenalin. Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a secondary alcohol and a sesquiterpene lactone.
104625	-0.80529505 2.8704271 -1.8024708 -2.836238 -1.8644698 -6.029988 0.9366851 2.6266203 -1.7403653 0.32294384 1.3877933 -5.3456993 0.20920897 -1.1676351 -1.650295 -1.3724179 -0.66440624 -0.46725526 -6.396097 3.5357006 -3.9642403 -4.5506206 -1.3332614 -4.412915 -1.818043 0.87816525 0.9483896 0.905913 -2.1704469 -4.05442 -0.6438427 -1.8833598 1.5491532 4.1068454 1.6467457 3.327162 -1.1696731 3.3986056 0.8503221 5.591091 -2.8420138 1.1074541 -0.840459 -0.6225009 -4.752472 1.0715427 -0.5238742 1.605042 -2.529392 3.140823 3.0074022 1.9424052 -0.73105514 2.471879 2.8561003 1.0541885 0.40976503 1.1748188 0.20555004 -1.8726076 -0.65843356 -3.682428 3.0729842 4.6490526 -4.1888213 3.329156 3.4078302 1.8076534 0.5304722 1.3717442 2.4123359 3.4044287 -3.318481 -0.59708416 -2.3881164 -1.7348602 -2.3871596 0.69106376 0.13617945 3.9268358 -4.004012 -2.3367531 -0.6370897 3.287224 2.4433367 -3.756635 -2.203357 3.251546 2.834207 0.86976755 -0.7362468 -0.4408762 -0.69419616 3.3369238 -1.0490154 2.154822 0.50900304 -1.6888759 -3.227402 0.09132514 2.3051736 0.40553728 -2.6920056 -2.9742742 -1.3004366 -1.5579412 -2.6534398 1.1200403 -1.7350743 0.81318486 -0.65859777 -2.4482026 -2.8962803 -0.07693422 -0.28007627 -0.94110096 1.7712142 3.1796155 1.7253566 3.3254716 0.07908252 0.6333257 -3.82108 -1.5953245 0.2993234 -1.471545 5.240683 5.1412487 -1.8396217 -1.2088481 4.2305593 1.4416736 -3.5062802 2.5882692 4.64796 0.22166574 -1.1648123 0.35975087 8.0554285 -0.9224001 -1.0350617 0.31341583 0.051896125 2.8841627 6.517027 -5.86627 -2.9225197 3.043239 -1.2289557 1.3318838 0.797525 -1.6250933 -4.0659604 1.4569867 1.14708 1.5865204 5.704333 2.6600406 2.8966346 -0.4352938 -4.3683176 0.68147373 -0.58499455 -2.912782 -0.5117925 -4.412836 7.5426826 2.6116831 -2.2890053 -0.16626886 -0.8703259 2.660236 2.4801507 0.74286515 -0.76282465 -0.85366946 8.107195 4.2032776 -4.518167 -5.594593 3.212659 -2.864347 -5.636877 1.12516 3.6782465 2.8098185 -2.6988142 -0.44968742 2.9762235 2.0454347 4.8958445 3.965523 2.9948456 -3.1783943 -1.349579 0.7477206 2.3886042 1.7451041 0.6605639 -2.1344364 -4.810236 -0.28154796 0.47562677 2.38581 -0.7237199 -1.1644274 2.8619473 0.12763679 3.444856 2.462401 1.4955664 0.5685049 0.2319369 -0.06196496 3.5370727 0.46671468 -4.155971 -1.547777 4.483462 -0.29740936 -1.7412035 2.5791838 -3.6630046 3.378443 -6.6780725 0.3030395 -3.6144347 2.9072397 -3.4244113 3.0666242 0.7515259 3.6302667 -3.4511652 -1.5169275 0.8635997 0.84841204 2.2306294 -0.39020717 -2.3418224 -1.3864187 -0.161003 0.7029388 -0.59611136 0.35045162 0.7115872 -3.6940827 -0.9347106 -1.4173137 -3.210653 -0.38547885 4.412561 2.0968463 -2.2886786 2.2395678 -2.038858 0.052108265 3.4060907 -2.728394 0.81709146 0.8178679 0.023112737 -4.0456386 0.22274645 -1.0562875 0.21022868 0.40765193 3.9603107 -0.12701766 2.7083702 -2.8184273 -1.294614 0.36985356 1.9517328 3.337663 3.8288465 0.4698198 -1.800513 -1.6062878 -1.6387211 -1.7914174 -4.082235 -0.71475196 1.5857826 0.6025025 3.9100623 -1.6836456 1.2075214 0.37326407 2.3369358 -0.08847514 6.3166656 -2.9993355 2.9427037 -3.208118 -1.9105647 -3.7497258 0.18733023 -0.4965131 3.979801 2.3256636	Gamma-carboxy-L-glutamic acid is a non-proteinogenic L-alpha-amino acid that is L-glutamic acid in which one of the gamma-hydrogens is substituted by a carboxy group. It is a tricarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a gamma-carboxy-L-glutamic acid zwitterion.
121225526	4.179204 8.7046995 1.5511181 -4.3630724 -1.4394842 -6.788069 -5.404104 2.9521916 -6.6298785 6.33835 8.335546 -6.4261136 1.7061422 2.3805888 1.005905 -4.2645135 3.594203 3.685069 -12.630342 3.3552794 -3.9928062 -5.1362605 -2.7593334 -9.210911 -6.281111 7.296953 3.4424543 11.045108 -4.0845747 -6.985654 -0.44855803 -5.838648 -2.7136035 6.0235515 12.692955 4.953726 -1.3785114 8.764983 -1.6929982 4.7901087 -0.3796304 -6.057501 0.5035386 0.029840004 -8.702663 1.693083 -0.98274136 2.1094034 -1.8012815 5.126683 7.7120924 3.9566393 7.2413034 5.5781507 3.605 -4.149632 -0.2312975 0.47548097 -0.06524399 -4.055306 1.2346593 -9.072626 -0.3463526 10.141029 2.7231507 -0.64898264 2.7707484 0.00022483617 4.344877 -8.521211 3.755824 0.60238594 -6.063306 1.4156324 -1.3113587 1.845484 -4.8334494 7.4298496 2.085586 1.5010694 -5.011448 -1.351816 2.147778 8.102882 2.3283353 -2.0890605 0.27556044 0.3025316 9.007529 -6.68516 2.1506822 3.6501727 6.090553 -2.2516525 -2.0987086 0.75263774 0.032249242 0.42089882 1.3199879 2.3375497 5.2052116 -0.018485516 -6.509608 -2.2136145 -4.7976055 5.4690547 -0.9886753 1.2743949 3.7460892 7.046821 -5.4984665 1.069505 -9.442499 -4.196609 1.4929392 0.10185678 -5.417182 5.0194564 6.4668646 8.725613 11.717777 1.2767022 -0.6855166 0.7830274 7.118109 -16.463398 9.471061 11.521487 -4.942827 8.020845 9.4837885 -5.2809772 -5.1515503 3.481003 8.94312 -3.7463167 3.6460886 0.97080946 11.54801 3.2383325 -2.1004856 0.37281173 2.361446 6.88925 9.391185 -12.353786 -3.2100666 9.224055 -7.1012506 -0.18894246 -0.45684224 -1.3185025 -10.051232 2.3260622 -2.1439483 1.143424 2.6049118 9.155651 12.804232 -3.1785083 -11.379262 5.410877 -1.3922589 -6.151229 7.4958715 -0.30243462 5.6370635 8.422222 -3.962253 5.253449 -0.35950807 8.597057 -0.12844828 1.5087771 -2.1279879 1.4955897 10.68123 4.7628126 -4.754449 -6.656381 0.35588768 2.6980832 -7.0848875 0.23515044 6.356039 2.1700687 -3.36129 -2.891266 5.37547 6.8679757 3.0282419 10.597453 -0.12883815 -1.3190435 1.5184178 5.5094533 4.680939 3.6785307 5.0739565 1.6728204 -1.0484145 0.63508624 2.1907756 2.1075718 3.575187 -4.7339673 0.16104655 -4.356535 2.711247 -1.3897921 -1.7163213 0.80058444 5.213336 -8.927572 2.7021353 -1.7824644 -0.83789515 -6.0071287 4.9296045 -3.9620275 -2.164226 5.3906617 -3.983216 5.246242 -14.148422 2.0081792 -7.8101597 -0.3910421 -4.453763 6.0111513 2.7159069 1.0593183 -0.16016346 -4.011324 3.0699673 -1.4894916 9.778751 -2.9524374 -7.193152 -6.3289533 -1.7532971 -2.2146904 1.2237352 -3.7556462 3.335564 3.7432535 -1.7853894 -1.2099628 -4.411664 7.6543407 8.396221 1.9615047 -1.7847836 4.214446 3.581947 -3.023195 8.985445 -4.3826146 -8.868528 -4.9081054 3.6851456 -4.904856 -2.6739948 -4.121996 2.5598264 2.5498836 6.371606 -3.5754366 8.42848 -2.545327 -4.3592935 -1.2315336 1.0107896 1.3019464 1.6583902 10.9488 0.17058918 -0.3985657 5.869365 -3.686441 -6.156973 3.6599472 -2.630958 1.4279304 7.6209598 4.2388744 -1.112784 -3.57778 8.053297 5.9412255 5.911207 1.595662 6.789451 -1.9390349 2.7402587 -3.8202586 2.140732 0.742293 2.256763 2.7277844	11(S)-hydroxy-14(S),15(S)-hepoxilin A3(1-) is an hepoxilin anion that is the conjugate base of 11(S)-hydroxy-14(S),15(S)-hepoxilin A3, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of an 11(S)-hydroxy-14(S),15(S)-hepoxilin A3.
91820327	0.20313366 5.6534996 -1.9790583 -0.5041903 0.6009282 -9.70401 -4.3642664 2.1301792 4.3798056 3.8903666 2.4548163 -6.0766973 -4.008704 7.8965373 0.6726632 0.26997963 3.3351488 -1.751526 -12.265659 4.6948156 -3.1965473 -5.4017835 -5.679559 -1.9552745 -4.1140094 0.6937114 -1.6309025 4.5612497 0.6981868 -4.070736 1.9513772 0.045448408 2.386859 4.2409515 7.639555 -0.019198984 -0.08225651 2.158798 0.29964668 -2.5776865 -4.554821 2.713641 0.5441515 0.3745787 -3.7731855 -1.1772794 2.2228522 1.6104378 -1.5074445 6.4356556 4.957939 -1.482349 2.9295354 1.3429618 3.3335629 0.24745706 -1.942245 0.23026602 -2.410073 -1.53909 2.3418512 -3.5738924 1.8226463 2.4043534 -3.7511723 -1.4056073 1.4840827 3.5026455 -0.2874237 -2.1699872 0.7850905 1.6362326 -4.7378564 1.5044284 -0.41181558 -1.3106973 -5.9776955 6.7889156 2.529933 1.9401531 -2.6948922 -5.756509 0.1818446 2.3440535 -0.19635487 -1.3720659 4.277467 1.6187924 4.625872 -4.266352 -0.7818116 -4.118677 0.52382344 0.5617681 -2.6469376 -0.29706463 2.3155608 -0.3692708 -1.502 -1.8366296 0.88949656 -0.7931101 -6.7691035 -0.8235021 6.3389063 0.47146416 1.509506 0.037389025 0.26246387 4.3574758 -4.4098887 -1.1102203 -0.5092081 -1.8751332 9.704109 -3.8498518 -0.12588961 1.7882926 6.3545628 4.213681 4.970762 -1.6498498 -7.5068254 -2.3667977 4.704406 -5.9776454 8.500286 5.5684385 -4.2774444 5.669811 0.41037458 2.5443487 -6.912592 4.8350153 11.176513 1.6203674 3.4088702 -0.43769366 5.984027 6.886248 0.3711149 -1.0542718 2.6221771 2.5513418 9.56235 -1.2761657 -3.6925967 8.614202 -6.580962 0.9779195 6.331956 -0.43216616 -7.7604775 0.16975424 -1.1992924 2.9065204 8.937266 4.0826807 6.5122766 -5.4226103 -5.089781 -2.3859138 -6.57655 -2.830104 1.0378838 -3.87732 14.348459 3.8056269 -3.4636514 -2.074235 3.019216 0.51678 5.6640453 -2.6132877 1.4235682 -0.695761 4.833577 1.6216494 0.036659576 3.128347 -2.4045458 -0.75347054 -4.1895185 -1.8519032 3.6702082 -1.9329914 1.2266116 -3.6404521 1.1719786 -2.9525146 7.1410036 -0.53063726 1.2990494 0.80278873 -2.5107203 4.398734 0.6060231 -1.160184 -0.25767228 -0.7333064 0.5749948 -3.031252 2.3986335 5.371637 3.1867971 1.5764886 1.4163786 -3.635053 3.516266 2.7944388 1.6571525 2.0282297 -1.3342466 3.419057 -0.46476242 5.284627 1.5420376 2.527441 -0.4568855 -4.0623565 0.58335423 -9.608509 -3.0561013 1.9188551 -3.6888714 -4.247285 -2.7650764 -2.1110454 1.8372207 -3.4014626 2.2786217 2.6368423 0.9825857 2.761384 -2.8421834 0.31244767 4.4197316 1.2492679 -1.6923752 -2.7934759 0.3605042 -4.851446 -4.5732923 0.92658883 2.4995866 -0.42266798 1.8333261 -1.8939514 -1.4351252 -1.5512037 4.1424036 3.5764349 0.098724425 2.7463715 1.5740082 5.498312 0.63077253 -7.4861493 -2.9651086 -0.25883868 -3.1959443 -1.1169674 -1.5116645 2.6520576 -0.62330353 -2.341768 1.5890695 1.5412136 1.691035 1.9644191 0.5940713 1.7084234 1.5481586 0.69336504 8.799488 4.023952 3.3876278 -3.112163 -0.3038422 2.2763522 0.7322274 -4.4348435 -0.1106923 1.160872 3.091661 -5.3998556 -2.528267 -4.380931 2.964058 0.3152051 0.38734668 -3.1605098 9.91059 -2.3487496 0.7594744 -7.3287373 -0.23279324 -1.6088225 0.77425593 1.951926	1-(beta-D-xylopyranosyl)cytosine is an N-glycosyl compound that is cytosine in which the proton at position 1 is replaced by a beta-D-xylosyl residue. It has a role as a bacterial metabolite. It is a monosaccharide derivative, a N-glycosyl compound and a nucleobase-containing molecular entity. It derives from a cytosine and a beta-D-xylose.
52924899	6.4311857 13.299874 4.2839837 -11.69501 3.8524628 -11.250479 -6.845942 10.999769 -8.225454 8.745407 13.064325 -12.594075 4.1913023 -3.8084383 -2.5608048 -7.2405066 2.4907227 12.024463 -20.500647 1.1881104 -8.549548 -5.9521427 -0.95950085 -21.84486 -7.5984907 11.617687 0.088717476 19.064058 -11.65953 -11.748124 1.3587989 -8.427578 -3.2471797 11.1442375 17.492476 10.357001 -7.0040913 24.668373 -3.3350942 10.26946 -3.4850714 -14.038411 -3.4722939 -7.6510963 -20.347 1.4632275 -2.7479103 6.6366825 -2.3444939 10.571691 14.865792 6.56069 11.790292 10.431789 9.204098 -14.339244 1.7280681 -2.7860563 -1.6941884 -9.038304 -2.9594443 -18.475674 3.710906 24.524975 8.346372 2.2834108 1.3097245 -3.492942 10.768313 -3.82772 1.5209484 -0.120975316 -12.461437 10.725254 -4.39771 3.030568 -6.695277 14.174422 5.2173443 5.1247435 -12.197634 -2.3769498 0.6349987 13.476551 2.7293217 -0.516861 6.988705 7.1242466 24.513828 -13.683505 3.5384514 10.023027 12.498652 -2.589046 -2.662752 -2.4475749 6.2994194 -2.44364 12.230278 12.043919 11.346427 9.210329 -10.219183 -2.235977 -16.861103 7.645583 4.289938 -0.9948554 7.5940022 18.685696 -9.987561 6.549055 -18.217829 -3.2208576 2.962615 0.9451377 -6.718585 6.8542967 12.092915 16.455853 23.04012 5.2848725 -11.267481 -0.37210527 9.926422 -31.614202 17.893532 23.11694 0.3744162 17.172888 22.021835 -12.516343 -9.031635 10.768485 17.198435 -5.09522 8.027695 5.9884515 26.560194 4.892606 -11.023298 1.2670203 -0.035889804 9.291936 21.616707 -30.059196 -8.600817 23.841694 -19.577972 2.7084475 6.330322 1.1600125 -15.771138 4.5396533 -9.245177 8.342146 12.492199 21.87066 30.089144 -4.693384 -22.120726 4.883172 -12.91068 -13.137687 15.098964 -0.5165144 13.69817 17.887505 -11.707586 13.299445 10.115721 16.892551 -0.9900121 1.9334776 -4.7890377 -2.355724 27.872036 9.53015 -19.630363 -21.000662 1.9105079 2.8994215 -8.989084 1.209209 14.726582 9.174508 -2.5188198 0.25827917 9.468434 14.036998 5.0457478 25.999357 -2.186584 -2.81788 -0.51243746 4.271894 5.416137 11.702632 7.390699 3.58507 -14.048759 -1.9994186 8.338951 7.597037 5.4013386 -10.675713 0.97629684 -0.3481418 1.7297823 3.5979898 -8.917046 -0.7105547 8.873134 -17.358534 0.6091922 -1.4823425 -9.536855 -4.2090816 19.238363 -5.4153013 -7.430176 12.065225 -11.019853 10.568992 -34.194527 3.3074977 -12.023728 0.70491993 -10.483006 11.208397 3.8232749 6.1723886 -9.626262 -10.082478 2.440203 2.3952188 24.299469 -2.0811 -10.225559 -2.2544682 -1.5817885 -2.9564002 6.297432 -5.3714695 6.779297 5.0868998 2.4331863 -3.8614323 -5.884647 16.51647 12.660006 -1.5977426 -1.3049024 1.9472642 4.37683 -5.156582 12.474758 -16.88004 -11.884632 -7.3958187 5.077174 -11.042134 -2.1498523 -8.795525 13.57032 -0.8934722 3.4552798 -9.368834 13.823849 -7.5185156 -9.79559 -4.543657 4.877411 1.3676789 4.7158246 24.71215 -7.2855425 -11.154015 13.123091 -6.27693 -7.661145 -1.4460346 -8.228046 -4.1988955 16.846731 6.70921 4.3972454 -6.680646 12.291186 9.50934 15.192922 2.9291332 12.282691 -2.6708617 9.442703 -11.653216 6.971676 1.4373527 5.9177322 10.3127365	1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and palmitoleoyl respectively. It derives from an oleic acid and a palmitoleic acid. It is a tautomer of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
4369270	6.736288 6.469665 -2.1424255 -2.0342329 -3.8460414 -5.87131 -7.6477003 -0.41557762 3.3510628 9.346667 8.754391 -7.513452 -2.8165398 13.061267 3.4051695 1.8449647 13.399297 -1.7672496 -10.048094 6.8862834 -5.4676614 -11.151796 -11.62977 0.90407103 -10.05749 0.8928587 -0.62317526 16.490112 0.31760105 -6.708321 2.2062228 1.8711386 -1.2921169 5.8359327 11.529977 -0.043094818 -1.0686431 6.0806866 -5.7721004 -0.24441053 -7.9414873 2.6912282 14.9523735 -0.2446578 0.2352297 -2.7556922 3.8114314 -3.456372 -3.9006379 4.1097393 7.121661 -6.2813883 5.1394343 -1.7039576 1.1237857 8.756949 -1.0082972 7.4885216 -1.892233 -0.53042775 8.494926 -8.284571 -4.828638 12.494221 -3.5485814 -3.4868958 2.917017 4.9249177 1.9854629 -2.941347 -6.416986 0.18966722 -4.8038607 0.3144548 5.9369807 -5.537296 -1.1868497 13.41271 5.0367026 4.618142 -3.5176036 -2.628965 0.7719356 9.287012 1.8406515 -9.3690405 6.28396 -5.9868956 14.82458 -5.837517 5.3587713 -1.9508594 -4.9917707 1.2670968 -5.3329697 5.9076858 -2.1368647 1.2937367 -5.770484 -2.7622976 0.56692123 -10.708316 -10.578363 0.09400713 9.979696 5.593765 -7.6328263 -8.759861 -6.2555437 8.795513 -10.048424 4.147959 7.8377805 -0.10764915 10.474823 -6.3081374 -2.6035311 -2.3830924 6.6451406 7.831797 2.6832805 3.8877099 -6.147869 -2.1744735 8.932115 -11.3782015 9.745359 4.4675393 -5.257627 8.16035 1.9525508 3.843426 -10.253234 1.5609734 10.330304 4.2755976 7.5309863 2.8728626 7.761118 7.9182324 -4.760443 0.84336865 1.340102 4.6490226 -0.58304596 -3.1877189 -6.7965775 5.593095 -4.4820642 -1.2638177 -3.238765 -1.7363987 -7.2315984 2.624199 5.054377 -1.5400096 6.967665 3.4465523 5.5174665 -3.3753011 -6.0233197 1.875814 -7.697036 -3.662606 -12.423112 -2.9801831 11.676229 1.3119111 -5.7779408 -4.9835663 -0.9102491 3.1018822 2.279159 -0.2262464 -3.3489852 -2.5480454 -0.97554636 8.086448 -1.8652148 5.735312 -4.9633346 5.864519 -10.38041 -1.3977835 5.368607 0.3372988 -3.02031 0.60377944 2.767761 1.9958876 8.787715 5.5709863 5.2828474 -6.6462574 2.4705405 3.2025216 8.893499 -1.2459921 2.0360866 4.903276 4.1022863 0.7843132 5.175445 8.238578 6.9031134 6.645751 4.489943 -1.7911091 2.1553345 7.4096084 1.8811896 -1.2804723 -5.877468 -7.691406 2.9899387 2.3570917 1.3284823 -4.840991 -3.5144806 1.9822551 6.80585 -7.99871 -3.4471138 -1.5826844 3.218121 -10.286677 -2.5707684 -0.06755942 1.6170932 4.7206984 -1.5347426 -2.363778 7.4708686 -0.3020128 1.9246159 4.798087 1.6423737 1.7332511 -1.0906616 -9.873579 -7.3732758 -3.8108501 -7.4249578 3.4771638 -5.9093585 -3.3173416 -0.73536575 6.5575004 -4.177356 -6.992229 3.8316615 1.4674057 -1.4547919 3.7153614 -1.017598 8.327198 5.0169187 -3.7554586 1.6243414 0.7060422 -7.2025576 1.0038825 -4.6883144 1.2844794 -6.4693666 -6.6675835 1.3933645 -2.7674685 5.354253 -0.17611852 -0.45011127 -1.3113841 -5.3194513 8.5493765 9.726665 -2.2189572 -3.0584667 -0.6708355 -3.917612 -8.0885725 -12.117614 -4.91406 0.3731426 2.543093 -0.18856859 -9.668887 -13.785079 -0.7507012 10.427339 4.1436186 1.8102903 -1.907385 14.082206 2.629832 -3.3582048 -12.312702 2.4431937 -4.330108 2.031913 7.6131935	Digitoxigenin is a 5beta-cardenolide that is 5beta-cardanolide with hydroxy substituents at the 3beta- and 14beta-positions and double bond unsaturation at C(20)-C(22). It is a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
4636	2.1320093 1.2229501 -2.8998742 -1.8035254 -3.9544044 2.017424 -2.5683348 2.6842232 -0.29155707 1.4461912 5.1123667 -4.342549 2.5881536 10.571158 2.0064316 -0.67713445 8.892015 0.5574986 -7.7069726 1.1336735 -3.6517644 -2.9565802 0.9522652 -5.569913 -2.2807465 -1.115913 1.1175537 7.918329 -3.670001 -1.023545 0.79063004 2.0309365 5.2127485 6.8972344 1.9846193 5.6641593 2.5066946 0.28053966 -0.5791799 -0.8780592 0.7187834 -0.34236038 0.10781007 -7.257091 0.064914465 0.51850396 7.2736087 -3.479602 1.9433862 4.0299644 2.73342 -1.7961518 4.1888037 4.0322123 0.5523641 3.9245906 -1.1838908 -3.359023 -3.1631446 -0.81018156 1.7439218 -2.716967 0.81435764 4.4428535 -1.0223162 -2.0193038 0.8418365 4.8046303 -0.08368694 0.94210905 0.8733037 1.5676862 -4.6777883 -1.926823 0.6041904 -1.3659497 -3.6277528 4.545542 9.603024 3.9171827 0.775767 -1.8740855 2.3742862 3.3391573 0.4923002 -1.3849843 1.9438056 -1.0865424 7.30284 -4.221615 -2.5692444 -2.3636966 1.4915968 0.43658003 -0.42655557 5.906007 1.5456256 2.7016964 -0.9403963 2.095497 0.45948744 -7.178364 -4.1951394 -1.3930373 3.1328301 0.4543272 -1.3413377 -0.31498092 1.903717 2.9860477 -4.4385276 -1.4100887 -4.168005 -4.4141803 1.780026 -3.817638 0.85721785 -0.93472505 1.6389546 6.2102833 2.0073118 0.034119576 -3.7869492 -4.039863 4.7295933 -6.997479 7.4782968 1.2368003 -0.77673984 6.761847 3.4818716 -1.1135285 -8.641942 1.2679929 7.137184 1.8308972 0.62540317 0.86382073 5.4897738 7.713608 -5.269133 -3.9163558 -1.4176812 5.3880534 5.126886 -7.193744 -3.390426 3.794718 -6.283497 1.4262229 1.5899514 -2.2679846 -12.203635 2.3248887 -2.0683014 -2.4077284 3.3335838 2.5908194 1.2373142 -5.882653 -0.89570105 1.4592404 -6.706903 -3.1493516 1.8048388 -1.6614642 5.707809 6.1640563 -0.8008847 -2.8306837 -0.5522865 1.7342947 4.078555 -2.4232028 1.6820619 -2.590936 3.3481343 4.6184335 -1.5904877 3.612238 4.978502 -2.0142634 -2.8509686 -1.3759936 3.8266044 -2.9659686 -3.6060712 3.2865262 0.4308566 0.7625721 4.673713 2.1456506 0.5353565 -2.7829123 -1.1658238 0.2423225 -1.8282444 -5.5025935 0.04654164 -0.46344435 1.5789489 -4.43677 2.4051096 1.7655127 -3.8937583 3.0848186 -0.89453197 -3.1127384 3.662545 1.9724094 0.16555287 6.8232627 1.8568683 2.3898747 4.397682 1.0362575 1.2953373 2.8964372 -0.6358227 0.5131796 2.9713163 -6.874078 -5.1519213 -1.0539714 -6.334946 -3.2166228 6.194333 -4.7678356 2.749963 -4.4236226 0.9920339 6.518045 2.243085 -2.9164224 -0.25652242 0.900483 -0.6070993 1.5454531 3.2523746 -1.4988393 2.5067673 -3.9348679 -2.6866124 -0.53042305 -1.2021067 0.1728974 4.6522293 2.3504288 -2.564712 2.0056598 1.3690172 5.932286 5.125312 0.28689486 -4.9894247 -0.7371597 3.601582 -5.514777 1.9008191 -4.223172 -1.5145289 -0.42103732 -5.249877 2.5500813 -7.7465644 0.83093774 0.5498775 0.098255314 2.2347865 4.150439 2.6437435 -1.280993 1.6569347 5.574909 5.7826514 -7.0167155 0.6065545 5.2416353 -0.10100854 -1.3513438 -8.71364 -4.302963 -7.210261 3.9293702 4.0572033 -4.2461753 -0.91662157 -0.4202261 6.019924 0.42107722 2.624094 0.67618763 7.5417356 -3.651639 -0.033550963 -5.761029 1.4411979 3.452659 -0.691141 0.006452948	Oxymetazoline is a member of the class of phenols that is 2,4-dimethylphenol which is substituted at positions 3 and 6 by 4,5-dihydro-1H-imidazol-2-ylmethyl and tert-butyl groups, respectively. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used (generally as the hydrochloride salt) to relieve nasal congestion. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent, a nasal decongestant and a vasoconstrictor agent. It is a member of phenols, a carboxamidine and a member of imidazolines. It is a conjugate base of an oxymetazoline(1+).
139600844	-10.307304 24.334906 13.279281 -5.9322953 -3.0315938 -65.86337 7.005312 -1.7907445 36.762104 15.725717 3.1015575 -15.555371 -30.690195 17.547651 15.373604 -8.010847 18.316874 -29.023865 -76.81978 38.42574 -21.53152 -54.147366 -38.875973 -17.69533 -27.229982 8.263585 12.239442 23.221668 4.401086 -22.945625 9.466888 -12.102799 7.147234 30.66848 54.498993 2.5839207 -18.051407 35.48521 5.490919 2.1406267 -35.63239 15.784969 -3.057024 1.7124096 -11.37836 -0.82199943 -3.8289669 25.137846 -7.4629908 68.23097 27.66364 -10.651521 34.373756 8.995337 49.636444 2.0225966 -10.410017 36.670807 -13.154507 -8.564071 18.148983 -24.91388 5.8066335 22.620096 -22.541286 -0.4679401 19.790745 12.379738 -0.5335427 -23.724194 2.1793559 15.680275 -39.68872 11.746584 -2.1057956 -21.095028 -57.029797 35.366745 0.5067346 10.394377 -35.620476 -25.662916 -18.253553 11.3231945 21.58884 -11.851806 28.685822 10.446356 29.52098 -8.482037 -4.266445 -0.13636826 -2.2500467 15.291448 -8.359626 -9.849559 28.794811 8.106393 -2.8006072 -13.415461 34.79903 -4.799362 -46.42002 -5.2114286 28.613314 10.958468 -9.2003975 3.655729 4.2202644 21.06961 -25.66795 17.711222 8.903731 -5.0876684 50.150414 -31.469656 -14.430872 19.504137 34.750538 27.04633 28.469803 12.1663475 -37.414085 -12.388371 26.155323 -63.182606 54.67649 31.02889 -39.82117 27.577932 1.0540974 17.495575 -48.47821 57.592205 70.36487 11.992503 13.853001 -11.699873 58.723434 45.204094 -26.45419 -3.1536968 10.290592 18.134783 72.12737 -31.556408 -24.25084 55.256523 -39.789524 5.5357037 23.208284 16.714334 -34.96807 14.129328 4.370337 16.756634 62.09499 35.17167 66.08828 -15.349419 -62.58601 0.6567608 -31.36737 -2.760036 17.967365 -10.688717 90.85104 25.477417 -40.904114 1.4435562 25.800781 37.6548 28.686453 -7.4740534 -12.526851 0.7196628 49.69753 48.37317 -11.992182 -10.361452 -33.68807 5.8410773 -34.05906 5.398417 4.039743 -10.231016 6.059453 -22.418034 15.386983 -0.3572479 24.620874 19.514042 10.379843 19.724903 3.8456697 23.949286 10.945919 4.3534455 8.781424 7.3838015 1.0497974 -3.468641 19.163897 45.93195 18.246078 -3.817375 -2.929488 0.9249623 -0.21561617 25.976551 9.021101 -9.893548 -24.057976 -11.691853 -14.093902 28.079409 -9.819507 -1.6994362 17.626226 -16.49219 -5.1523795 0.8671961 -5.33939 33.993187 -19.48212 -29.961292 -31.045603 15.512701 10.098185 20.795757 0.10592565 9.877111 6.152871 2.3870454 -3.6096892 3.2770886 33.273647 -2.6488895 -48.523537 -23.81809 -6.089524 -1.2966655 -1.7172651 -10.735247 28.64611 5.5562067 4.3054543 -21.243032 -11.394978 -6.173351 15.572068 11.831555 -20.354042 20.44038 18.46572 25.15712 2.93622 -46.525787 -18.597282 12.418022 -21.705473 -22.937754 7.9550147 -5.0697284 6.836282 -12.615547 22.44621 20.340279 37.35197 -11.483444 5.2351465 1.9345027 3.0109906 5.715269 51.306107 44.825504 -6.956767 -22.28058 22.257828 21.865187 -2.0946474 -5.754672 8.772918 3.2166603 33.828854 -29.809025 -20.239477 -10.202105 40.499123 9.517477 22.979124 -24.015999 60.55623 -9.314344 11.602408 -55.39586 -10.96243 -12.999179 29.866703 15.015738	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-) is a carbohydrate acid derivative anion resulting from the deprotonation of the carboxy group of alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc. The major species at pH 7.3. It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc.
25010752	0.09900304 0.8199159 0.19637406 -2.022998 2.015863 -2.179166 -1.9480181 1.260577 -4.135713 4.1784663 2.5693073 -4.668037 1.7092873 0.027849108 1.1739063 -0.9689653 0.5940558 0.82048166 -6.1223245 0.84701246 -2.7259889 -0.95885164 -0.95161736 -7.746356 -1.5724332 4.7299433 -0.019787908 5.8829117 -3.9070978 -3.7841635 -1.2945474 -1.1921673 0.033389967 4.3508263 4.1980934 2.5858185 -5.1971827 6.67198 0.03930749 3.9577467 -0.068881735 -4.498808 -0.870354 2.581771 -4.76072 -0.702007 0.32674578 0.11016602 -0.9038197 2.723369 2.9218535 0.81412846 3.6798573 2.9710405 3.9050677 -3.6954696 -0.6512866 0.47018933 0.43183154 -1.9742073 -1.1027839 -5.9908643 0.7483203 7.090857 1.5891654 0.025681645 -1.4083326 0.014134888 -0.69377977 -0.8610158 0.8591769 -0.3398401 -3.182522 2.5409615 -1.1163107 -0.33800545 -1.9000767 0.68040735 0.8168528 0.05910586 -3.6629786 -0.030223042 -0.49918836 4.9639945 0.30417222 -0.71161914 0.29548207 0.8560532 4.6884503 -2.405736 0.49280944 4.087115 2.9750912 0.41598234 0.08575959 -1.8946859 -0.29735106 -1.6440717 3.1196585 4.0620084 1.9929724 3.5340705 -1.5365868 0.38532487 -2.384171 2.1720018 1.4932919 1.7759401 1.9565488 5.3769646 -3.123055 3.0773194 -5.4412847 -1.3270656 -0.9653482 -2.0438192 -0.82159287 1.375545 3.3958664 4.9945097 4.684595 2.184022 -1.6283585 -0.6592026 2.7796874 -6.707684 4.5708175 4.600591 -0.42443174 3.6111279 5.108933 -3.593515 -1.4421042 3.3748186 1.0325608 -2.5901368 1.2488934 0.42931598 5.8160386 0.6294216 -3.6849902 0.5465963 1.6228424 3.7479258 6.8847566 -5.4868174 -2.7072816 5.6132727 -6.1239524 0.5749744 0.45314297 -0.68046856 -2.8848546 1.6644602 -2.4360414 0.37487528 0.48494896 4.8208547 7.4739933 -1.3259237 -5.9307775 1.9930055 -2.5737844 -3.540254 4.4727345 0.8349118 2.4666512 5.876305 -1.6303067 2.5097811 0.6276716 3.6669462 -0.8784701 0.64269125 -0.28971934 -0.6819058 7.62957 2.4387553 -6.071016 -6.4530787 1.5834906 0.32741225 -1.1947439 -0.7376865 4.295445 2.7986498 -2.7893164 -2.098394 2.9476538 4.146137 3.1377392 5.492004 -0.93656677 -1.4924824 -1.9465402 2.2881145 -0.27822313 2.2659218 4.0853558 -0.4134312 -3.1346872 -2.274952 2.029036 1.6687632 -0.23618527 -3.860147 0.10967083 -0.7832378 1.4456712 -0.95347357 -3.6354246 1.3950377 3.3769152 -3.9245508 2.2193646 0.7897848 -3.3745823 0.09120378 3.4910128 -2.4836216 -1.867221 2.554334 -1.5657256 1.7755549 -10.33656 1.8899236 -1.3127282 -1.6090491 -2.848901 3.386268 0.49003848 1.1360865 -2.6915317 -2.0530972 -0.3727775 0.6131243 4.0561795 -0.5368925 -1.2265422 -0.009410262 0.5788976 -2.2823975 2.9925644 -1.8943329 0.39036766 1.4902686 3.326212 -2.797502 -1.9759068 4.8943005 2.7025974 -0.1279125 -0.23826955 1.937242 0.4134911 -0.83665687 4.5319495 -6.093903 -3.7946303 -2.1486344 1.6709969 -3.3160944 -3.6077805 -3.9364717 1.4566497 0.54420245 2.4773705 -1.6161898 5.3593745 -0.26756144 -3.3454442 -2.8113751 2.3397326 3.979081 1.0286326 3.5055475 -0.9727339 -1.1675589 3.2628174 -3.9191709 -3.5864615 -1.7448986 -3.0167124 -0.5597265 4.9204507 2.0099502 1.5358734 0.14397906 3.5760477 3.8200839 4.869622 1.3370514 2.2162435 -0.28668058 2.2676961 -2.2202687 2.7513568 1.6735669 2.940819 0.8269804	(E)-9-(methylsulfanyl)nonanal oxime is an 8-(methylsulfanyl)nonanal oxime in which the oxime moiety has E configuration. It is a 9-(methylsulfanyl)nonanal oxime and an omega-(methylsulfanyl)-(E)-alkanal oxime.
6999103	-0.530266 1.787439 0.013911977 -4.268357 -1.271218 -5.7117825 -0.5163951 2.2527888 -1.195576 1.8589306 2.1632257 -3.8271244 -0.200025 -3.0388055 -1.8051373 -3.9933703 -0.5365765 -1.6507373 -3.509026 1.0590055 -3.4570506 -4.0083013 -2.932835 -3.4500725 -1.1694071 1.334715 2.924288 2.220396 -1.4676156 -4.826195 -0.8375419 -3.448538 0.5635669 3.5934978 2.1590106 1.6241133 -1.4669838 2.4288087 1.5642542 5.5569954 -1.5710894 0.08619022 -0.27858365 -0.86163884 -5.034227 0.4417915 -1.0673331 2.2508867 -2.1281013 3.5849364 3.352434 0.41497004 1.4259648 3.415255 3.5171447 -0.1639652 2.0821126 -0.2620289 -1.106266 -1.0636511 1.0513741 -1.187473 2.5118744 0.8522563 -3.6368654 3.1227484 3.3736887 1.1227762 0.87364614 0.28038636 1.879062 3.0150995 -5.379402 -0.758749 -3.1480644 -1.0402844 -3.2040565 -0.93078876 0.44692674 3.1403942 -4.258563 -3.8894427 -3.1964953 2.6354604 3.3061411 -1.8925521 0.04262191 3.0607152 1.2844677 1.1839939 -1.3712503 1.6666143 -1.0035386 2.9036899 -1.836812 0.47025156 1.6780763 -1.2463629 -2.1407232 0.053352118 2.2234776 0.20979425 -3.0959275 -2.519503 -1.2691244 -1.5143789 -1.1608987 -1.2399027 0.045530483 3.298581 -2.6901743 -1.1539199 -3.2036083 0.98086077 2.229871 -1.5937663 2.513898 1.8986511 1.7833433 3.314898 2.2626905 -0.683403 -1.6894274 -0.8024745 1.0887461 -3.542646 5.5887675 5.7071652 -0.088202365 1.4577597 4.943178 0.6776439 -4.308463 4.364978 2.9833775 -0.42615974 -0.703957 -0.17563736 8.318139 0.7558774 -0.5187714 -2.0750813 0.6185191 4.3351502 4.9984193 -5.442576 -0.7588903 3.32654 -3.1201146 -0.021250859 0.19780496 0.68658096 -3.6746163 0.3791983 0.63800335 -0.8182085 4.7107773 2.0156384 4.7727675 -1.4245658 -6.7067633 0.5956042 -1.3437103 -4.117363 1.3667147 -4.3117104 4.900565 2.8346288 -4.447599 1.1353334 -0.42189062 3.3751411 1.2923739 1.1900536 0.38396728 -2.7646692 5.83864 5.849424 -3.4536364 -6.6267858 3.3007245 -0.7510535 -3.110888 2.177781 1.9219207 0.7540599 -2.7407327 1.2378042 2.2015798 3.1776502 5.0810184 4.647702 1.177194 -1.675749 -2.9362366 0.9126955 2.4811318 2.344686 1.1680207 -0.61437875 -4.1343493 -1.6661377 0.89663386 3.7911956 -1.154018 -1.661599 3.0535898 2.29038 2.1217415 2.8698494 -0.30810675 0.02651386 -0.05374057 -1.5431011 2.5660849 1.4579688 -3.896856 -1.3195564 2.25209 1.3468062 0.7984951 2.2241628 -3.9396205 2.026822 -5.3662267 0.757828 -0.82206845 0.759086 -4.223209 2.7466202 -0.5784294 0.9832711 -4.8730693 -2.0199897 2.0347278 2.1891153 3.7386997 -1.2914306 -0.7710718 0.09600115 2.8658116 1.7110438 -1.157006 -1.2003489 0.88167214 -2.8134418 0.64279133 1.1019557 -1.8452438 1.252998 4.35221 1.1242582 -1.2756428 2.929988 -1.1758986 1.2717061 3.9926474 -2.447669 1.1423899 -2.0169773 1.3512274 -3.966396 0.062428147 -0.0870574 0.88633305 1.405621 0.8234385 2.643106 4.213073 -2.6203861 -2.291581 0.7921226 3.6899283 4.0711837 2.8963814 0.13598661 0.3241464 0.03835792 -1.1643735 -0.47585043 -3.164902 0.46160936 -0.11907853 -0.6892543 3.3809633 -1.0760468 0.46501333 0.107905224 2.1264744 -1.2617112 7.105819 -0.6072047 2.8456 -1.91189 -0.8574126 -4.5564294 0.6089617 0.3628638 3.6368012 2.2480593	N-acetyl-L-glutaminate is an N(2)-acetylglutaminate that has L-configuration; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-glutamine. It is an enantiomer of a N-acetyl-D-glutaminate.
91849410	-3.0522602 16.280237 9.445825 0.6225034 2.3846457 -41.054024 3.842063 -1.2830995 25.70333 7.1830044 -2.9219725 -11.197696 -19.82866 16.593166 10.4121275 -4.884895 10.467539 -15.738376 -49.843178 22.775898 -10.872653 -29.110327 -21.506756 -10.145578 -20.407637 6.0307584 3.5333955 11.082149 3.8248544 -11.181379 3.537282 -1.9272807 7.0678015 17.43719 35.679825 -0.905325 -9.311038 19.699253 4.4227433 -0.44884706 -24.430109 6.4833226 -4.127264 3.1331532 -5.800348 1.3424573 -1.479265 12.760234 -1.8006572 41.72073 13.499969 -5.6339216 18.950737 0.4668417 30.141113 1.520364 -8.080017 17.746891 -7.0636644 -3.2482862 7.760581 -15.433634 0.3311898 11.325316 -10.717753 -1.8742393 6.6563582 8.880728 -3.1186233 -17.177603 1.8950723 9.646425 -16.180601 10.328556 2.521606 -12.045884 -31.397064 24.212307 -4.2870073 4.20993 -15.360718 -14.858181 -9.215327 4.56987 8.994993 -2.4520936 19.473894 5.445128 14.073631 -8.331578 -1.538067 -2.7011309 -0.62856233 4.0068917 -1.5915419 -10.824937 17.424969 6.896423 0.313843 -7.2127814 17.741665 -0.8708034 -27.092482 -0.47756076 19.701181 9.539925 0.88854736 4.7581263 4.3323994 7.052052 -13.263854 12.754779 10.538716 -5.537362 29.510315 -18.811298 -9.704518 8.456213 21.655409 14.901899 20.107718 5.7751207 -25.052402 -7.6197047 10.130045 -39.63473 29.671507 15.24053 -25.474773 15.767476 -1.2290432 7.1268954 -20.89449 29.11403 44.02005 10.154276 12.767272 -6.0601773 27.201296 26.600342 -16.590439 1.4255002 8.767412 6.706041 44.436234 -12.143295 -16.796265 30.812885 -24.92203 5.5148454 20.712095 7.75381 -18.586147 6.46137 -1.8054346 14.629229 35.92655 19.241213 37.64688 -8.918721 -34.690628 3.1648781 -15.470862 -1.2266037 11.796101 -4.737856 57.53852 13.739263 -18.068777 -0.40591276 16.13055 21.655924 16.03376 -6.632765 -5.5596714 3.8658009 23.625975 21.844713 -4.989287 -0.76297116 -22.37625 4.700729 -20.394129 -0.7740286 3.1382167 -8.134133 8.863662 -18.225037 5.064081 -3.8273368 13.110806 10.833491 4.045992 13.6724 1.8303175 16.307266 2.326822 2.275828 3.6181912 3.7470655 2.5439024 -2.2321763 11.080359 25.349133 11.581335 -2.4487786 -7.025122 0.5567979 -1.1719176 16.817535 5.217641 -4.510367 -17.073784 -8.174686 -11.483122 16.38201 -4.0500355 1.5554129 10.335402 -14.809137 -5.2071304 -5.1485662 0.5664252 18.65873 -6.9120517 -20.823944 -20.011158 3.5888839 11.420515 6.6506352 2.037942 4.6728663 7.5464873 4.9570494 -6.161132 1.7182751 24.573988 -0.6733295 -26.579935 -12.235633 -8.8616 -6.0672283 -2.8592737 -2.2887747 18.333508 5.5924606 2.1663663 -15.114305 -3.907541 -4.3321276 5.8013253 6.794629 -13.404956 11.580755 15.5706415 19.111055 -0.9843181 -30.484476 -15.092954 7.7624755 -16.095457 -11.464136 6.0990067 -0.62748986 4.1582775 -9.155815 15.568586 8.232731 16.96038 -2.07843 1.3430662 2.9242604 1.0723581 0.2416299 30.926 30.732111 -1.3629392 -14.106135 14.341658 12.288416 4.07915 -8.388433 2.4692156 -1.1587411 19.4994 -17.402657 -12.313338 -10.309771 23.883009 7.742372 6.21478 -10.623059 35.250492 -1.6618847 9.733889 -26.866135 -3.9640012 -8.301849 15.700482 7.917495	Alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)]-D-Manp is a branched mannopentaose comprised of a linear tetrasaccharide unit of D-mannose residues linked sequentially alpha(1->2), alpha(1->6) and alpha(1->6), to the residue at the reducing end is also linked alpha(1->2) a fifth D-mannose residue.
11607311	-1.1665449 11.599173 -1.9133153 -8.318789 2.3579268 -25.33878 -11.632601 7.2610617 -2.023772 6.0502677 19.279808 -16.58084 2.8463185 20.28765 14.807179 -3.5258842 11.222178 -1.4429023 -30.453165 14.263525 -10.487599 -16.303017 -2.3267903 -16.637083 -1.9103024 -2.144855 3.1532998 21.102488 -6.7114267 -8.550179 -1.3656447 -3.512624 6.36067 7.949737 10.739767 6.5632877 3.7059362 8.74924 3.0101795 -1.005267 -5.5405226 6.587302 0.16931036 -12.728892 1.3506079 -5.6971354 13.260329 -4.9559875 1.1007597 16.749205 16.590242 1.555068 5.042859 6.101022 1.1904532 1.6477197 -14.164982 -4.088549 -5.6368804 -0.46037978 -4.932518 -3.1399662 -3.907963 4.482684 -4.95463 4.141165 2.3913615 2.206318 0.12126541 1.8266733 6.190392 0.7271722 -7.8420167 5.6818633 -6.701964 -10.481161 -22.80975 23.53826 14.900941 17.93252 -1.9785882 -10.50449 -0.7112106 1.3012697 1.4318873 -4.727183 -2.1933253 -5.136189 19.84959 -9.527462 -2.648904 -14.825885 -0.18406385 2.9192312 0.99218524 -3.8881514 6.3253446 -1.5061022 -14.266659 -0.67115355 2.975781 -12.501609 -17.453138 -4.3008137 12.249873 6.9184136 -0.71538603 -12.8265085 5.1230483 0.05168301 -9.8295765 -3.313594 -7.567933 -4.8112965 19.540253 -10.401409 2.6185634 4.098384 8.423858 16.426813 9.81988 -0.95445067 -10.239535 -8.382879 18.84619 -21.63646 15.50715 15.241154 -10.92443 5.8107514 5.9899387 1.5225317 -19.897997 6.5767045 22.886028 11.939921 -3.2501826 -13.107129 10.248147 18.508274 -4.4741297 -1.021521 -1.4218879 10.242659 27.870722 -18.216883 -5.0359807 8.142616 -14.89756 0.56885445 18.931488 -6.365559 -27.341835 6.4572463 -6.0518827 5.3804913 12.557835 5.089348 9.387732 -18.043436 -11.521647 2.3100147 -3.2108572 -6.7784896 19.21367 -4.6374254 30.381151 14.489029 -10.296858 -9.3949995 2.7606847 11.537835 13.361478 -0.89539236 1.5283114 -3.010825 12.932899 2.6393807 -11.238629 3.7845256 8.235214 -4.3559895 -22.653042 -6.4697514 6.41976 -4.3108296 -14.3998995 1.2537366 -2.8912401 1.107199 16.319334 0.40613872 3.7957342 2.2995605 -8.922993 0.83357954 14.155728 -2.7847679 -0.9797759 -0.7529868 1.9840064 -18.068089 6.6299324 10.913227 1.83044 -2.0671902 -0.8015773 -5.1532736 13.089389 5.545502 -3.2343223 9.61499 1.8261974 -3.2910314 7.036291 5.8889194 -3.0262415 3.4211893 -0.5280335 -9.754396 2.8809702 -12.297031 -16.203484 -1.4738746 -13.192683 -1.1726167 7.898675 -1.3033615 5.2635846 -4.615968 8.875522 20.944845 5.9835987 -5.2991967 -10.694162 -2.1065476 -1.5188118 -0.48884815 -8.001803 -8.581281 -0.9174138 -9.174058 -6.4613853 -1.227594 5.3876734 -2.3582463 3.2835276 -3.4935784 -8.490415 3.6033683 3.94721 14.275011 1.8170278 2.5872915 -6.44294 0.97262055 7.1207433 -14.557076 -0.5064733 -10.818604 -4.03178 -12.034699 -11.767348 4.1990333 -14.543296 -0.35385 2.3514001 3.8260407 5.100664 7.1533065 6.576573 -6.795753 -0.018019484 19.731733 19.456553 -0.28635648 6.40219 9.459323 6.335349 0.692644 -18.4333 -12.407538 -8.959612 15.169225 9.855412 -9.863787 7.4692993 -4.030965 15.555366 5.967098 2.5706282 0.23193812 17.542654 -3.0889902 4.6218047 -14.217259 4.6935916 -5.6844444 6.514376 8.753466	Kaempferol 7-O-(2,3-di-E-p-coumaroyl-alpha-L-rhamnopyranoside) is a glycosyloxyflavone that consists of kaempferol attached to a 2,3-di-E-p-coumaroyl-alpha-L-rhamnopyranosyl moiety at position 7. Isolated from the flowers and fruits of Tetrapanax papyriferus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cinnamate ester, a monosaccharide derivative and a glycosyloxyflavone. It derives from a trans-4-coumaric acid.
70788990	1.2111995 16.850386 -0.9431391 -5.623395 -11.912464 -35.59201 -9.115534 -6.704681 26.651651 9.938379 12.948873 -6.9504356 -19.661024 32.452686 15.132731 -2.0529897 28.001263 -12.169031 -64.72398 27.174664 -11.573751 -42.01152 -25.94567 -3.2359643 -27.823534 0.3907742 -3.3019347 35.251354 3.592949 -16.245481 13.780429 -10.979437 6.4955864 26.540594 44.571514 -1.3714861 -9.77784 26.396856 -4.8303146 -9.458416 -23.273216 20.78532 3.007469 -13.626588 0.6943025 -17.8317 2.477125 -0.30045682 2.3398848 42.039547 20.027649 -18.85027 27.01667 4.974064 29.53162 15.629152 -19.927946 20.234 -18.342974 -2.6358423 13.585477 -18.615053 -5.6144934 38.001934 -14.299893 -8.3646965 16.44675 15.506503 8.402793 -12.243181 -7.1860585 6.269873 -28.78967 11.398767 7.143506 -12.073049 -39.388546 36.72878 11.295959 22.282774 -28.307898 -10.809738 -5.2137933 12.789523 9.400365 -15.928053 11.493551 -7.5593495 33.2185 -11.4350605 -5.761204 1.8455912 -2.2476687 6.390133 -13.651903 3.070111 15.130123 6.3538356 5.315657 -15.517624 25.374752 -21.742704 -32.545372 -4.51098 25.3269 18.114185 -1.1028185 -19.582705 -4.736174 15.220678 -14.701623 11.69375 3.7845488 -4.6014433 41.58102 -21.131416 -7.4384503 9.413714 25.394836 17.002357 14.833437 8.646896 -19.83795 -7.6614304 24.497656 -57.127357 44.871674 15.075308 -29.785192 22.499598 1.5303361 6.2310762 -44.941647 45.21991 55.00961 12.763723 13.150846 -1.8437397 33.419365 40.06917 -13.689299 -7.62456 -7.216564 7.3067718 36.27961 -24.531555 -19.753304 37.38221 -32.556145 -2.975748 10.578405 10.962285 -30.493689 11.819815 1.2441934 9.864315 41.690746 21.817247 35.537647 -18.950193 -43.95357 0.6377503 -19.695803 -6.2388043 7.881845 -7.707996 67.769394 30.70896 -39.3839 -7.405611 21.038086 30.642174 15.84564 -2.2323554 -13.619249 -4.157908 24.0208 29.441576 -7.4140844 -2.7281852 -23.345724 5.221572 -31.095488 -1.4526792 4.8609924 -6.8169928 -9.515022 -2.9771261 10.897936 -1.021498 15.36295 12.623044 7.122525 11.880988 9.599455 4.913578 14.247186 -8.747 8.932419 9.502801 2.8528237 -2.3528757 13.173736 40.459167 14.70733 0.3409368 2.5115137 0.9180912 4.002374 19.492516 -0.1298869 -11.168501 -17.453287 -21.703255 -7.57598 16.823503 6.2749634 2.7493298 4.366772 -4.4118524 2.8142564 -14.168901 -5.4424815 19.636433 -15.422363 -19.99231 -15.402148 1.7889864 13.456256 9.17637 10.373338 10.037616 11.367851 2.203356 -1.6526418 4.244271 18.120316 1.1939212 -34.571217 -18.772154 -5.4463267 -4.276155 -11.787742 0.15325455 13.189819 -2.3213112 9.1327305 -8.698226 -12.311004 -17.748201 8.363101 6.9071198 -8.240042 11.651908 7.559103 17.288425 3.3637738 -28.170485 -5.461689 8.030012 -24.503614 -7.803928 -0.6401472 -2.4607697 -1.3218422 -11.083369 3.7380385 8.120573 19.89249 0.7979957 8.233362 -13.828152 3.8384137 10.113483 39.47105 12.124782 1.6793356 -3.451989 3.6707768 12.220427 -21.374254 -11.345748 -6.1666408 20.421036 15.053043 -24.042637 -19.620073 -11.376957 28.619411 4.1808357 12.05482 -15.456638 49.56412 -10.178354 3.8336756 -40.849014 -3.0057645 -10.815777 9.868459 15.826288	Curamycin A is a polyketide antibiotic produced by Streptomyces curacoi. It has a role as an antimicrobial agent and a bacterial metabolite. It is an organochlorine compound, a member of phenols, an ortho ester, an acetate ester, a methyl ketone, a polyketide, a cyclic acetal, a glycoside, a polysaccharide derivative and a tertiary alpha-hydroxy ketone.
129626668	7.9087224 11.608775 2.4005597 -7.6881986 -5.3442063 -9.445919 -8.6269245 3.3610413 -12.178269 9.697306 15.342852 -6.897748 7.427017 3.9146428 2.740505 -7.180296 7.4827423 4.9943275 -17.315704 6.094629 -4.381765 -7.34586 -2.109738 -9.541216 -9.319488 4.374551 9.2785425 14.104796 -6.0746775 -8.792099 -2.109516 -5.857395 -5.2906213 5.4854007 16.665598 8.620618 2.3361716 4.5230107 1.2135262 6.332312 2.3934178 -5.783135 -0.4625613 0.0644791 -7.075481 6.191491 -0.76343256 0.6053921 -4.414563 0.3599617 9.530926 7.037862 4.821831 6.1225877 0.3409108 -3.081842 -3.5146813 1.9129473 2.3798594 -5.584221 1.3288493 -6.649974 -1.3833684 8.738966 1.5641042 1.4714353 5.6465545 0.19991323 6.5431705 -11.0104065 9.1615 0.53531885 -7.963265 -0.9826001 -3.3318427 2.3794122 -7.9437323 7.6383433 4.436712 6.069856 -4.3363705 0.82576823 1.8330791 11.390059 2.4941056 -2.7947526 -5.445122 -1.7015364 10.399043 -4.6776443 4.214334 2.2249608 7.235099 -1.0693773 -3.274516 3.3960025 -1.623889 0.2760376 -3.4981098 2.3270054 6.1321206 -1.223042 -7.028541 -3.994872 -5.138149 5.6610985 -4.22049 2.2255337 4.1674423 4.506555 -5.199326 -2.7719922 -13.187313 -6.5413446 -0.74361575 0.8837674 -9.073081 9.273983 6.062959 10.568036 13.274747 -2.6364112 5.9907427 2.0748258 9.045201 -17.911375 10.776436 13.177143 -5.526337 8.149888 10.003655 -4.9158955 -6.651416 3.2621868 8.9565935 -6.837062 1.6220983 -1.3755116 14.171647 4.5468545 -0.78366196 0.45228907 3.8644485 7.151553 9.30138 -17.000757 -3.7153213 7.455122 -5.8423266 -3.5966787 -3.87559 -2.8992121 -11.564118 3.701778 3.2003598 -3.2416124 -1.7960148 9.271316 13.343754 -2.3538277 -12.125126 10.177932 2.461237 -5.8079214 9.863239 -0.32008204 3.4374769 11.202656 -2.9676623 4.0688496 -3.2896614 12.781634 -1.2575619 4.2484097 -3.4360478 4.154516 13.431897 4.6354623 -3.8809693 -5.47775 4.687023 1.6211352 -10.463016 -1.3056653 5.779844 2.4851809 -8.05513 -1.3676953 2.0734715 6.614598 4.6929893 12.956926 3.2624605 -5.101827 5.7276382 8.102695 10.350581 1.7384208 6.3986673 2.3215425 3.5751011 3.2844348 1.4429983 -1.2858139 2.6415687 -4.4698296 2.0512247 -7.3675575 7.248098 -3.5880446 0.13709313 3.8825681 8.597395 -6.5644436 6.374957 -4.37857 1.0121733 -8.597934 5.7221713 -2.9851894 -1.78538 10.704048 -5.6493306 4.196474 -14.164733 5.1263423 -8.00254 0.22993292 -3.6925724 6.5880113 5.1452694 3.6263952 2.0934637 -4.510545 5.153758 -4.3632827 4.5995865 -7.032889 -7.531961 -11.820744 -4.720428 -1.5791575 1.26769 -6.532692 1.2896028 7.072077 -5.938855 1.31809 -5.253873 9.8064375 8.8102045 4.170439 0.5475706 3.2244341 2.0292535 -7.084895 11.352498 0.009607762 -8.649191 -6.140795 6.5644746 -7.2926064 -4.624401 -5.0293813 0.060012937 5.982291 12.276235 -1.414477 9.24 -3.1054113 -4.2197356 -2.583995 0.4688952 2.803858 -0.08790487 11.526819 0.7674014 5.0870223 5.5173616 -4.693019 -10.142449 9.862339 -5.3601913 4.3613825 7.949224 6.7146335 0.40207785 -1.6334913 8.526899 8.451197 7.0582237 3.2826097 3.25468 -2.6810374 0.34911013 -0.368144 -0.7557676 4.168338 4.6237326 1.9144465	16-oxoresolvin D2(1-) is a docosanoid anion that is the conjugate base of 16-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, an oxo fatty acid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 16-oxoresolvin D2.
45266898	-0.57777786 6.388292 1.846322 -7.3174114 2.853858 -7.5851307 -7.034112 7.2776656 -11.092335 8.7282 8.818952 -5.8560266 2.8072147 -0.79192686 2.7593377 -6.500751 1.9558222 2.3442588 -10.863394 3.0966234 -9.850347 -2.9657764 -0.5545573 -13.464569 -0.556841 3.7935536 1.3143457 8.634565 -4.083876 -9.69336 -2.5305605 -4.952897 0.3582341 5.8564873 1.9843504 6.6694007 2.6334767 11.265422 -0.38409704 6.6947775 -6.2174115 -4.2608833 2.4301775 -3.5174396 -9.050031 -0.92251164 6.757272 -2.1452003 -3.6528919 5.3171945 11.193577 2.4713275 7.561312 3.99553 0.739967 -3.5620239 1.2508959 -4.334418 -5.3979664 -1.3325418 1.4359771 -4.022421 3.2240393 7.171133 1.2096283 4.584078 -1.2181985 -2.6412363 0.14064986 1.8862425 -1.3576074 3.5805492 -7.1011806 5.2462306 -3.1548157 -0.1606546 -2.7156534 4.616853 4.486553 5.587489 -2.1482484 -3.8404393 0.61608887 4.6770926 -0.24309021 -4.122832 5.1587033 0.9004451 10.97826 0.46737748 1.3361537 -2.5409112 0.74851525 3.1514268 -0.19176501 1.1392251 0.019287124 -0.938803 -3.314589 2.979899 -0.60622805 1.8502684 -4.922577 -2.5516663 -2.1693304 2.4599342 0.5790691 -2.415435 3.8003979 7.207728 -7.0945544 -3.7035117 -9.249799 -3.219153 5.3511963 -2.9979286 3.0748184 4.2959514 0.7886405 8.644705 6.8583193 -0.9467589 -7.579165 -2.5891068 8.019508 -13.20275 7.827972 9.984533 2.9191558 5.6939445 12.337126 -3.283103 -9.610169 5.700386 6.623993 2.0875292 -1.144233 -5.1162124 7.5778313 1.4188412 -6.2737145 0.649988 2.6709564 7.30375 14.501321 -12.924665 -1.963053 6.409112 -9.370233 3.4703515 10.653648 -7.59558 -12.333528 4.5764446 -4.138497 -0.42202687 5.862295 2.8473105 8.69536 -6.787031 -5.6768994 -0.060645416 -8.358353 -6.189592 6.92158 -2.570112 13.123255 9.222237 -7.3744893 0.9014913 1.4886187 3.0413184 4.8772902 1.6092765 5.238915 -6.6180725 12.45794 4.2067842 -14.758036 -8.9890175 11.418883 0.263514 -6.8811426 1.323413 7.1831284 3.7106063 -8.97411 4.528204 -0.049635053 4.208043 9.434176 5.748424 -2.1103942 -3.09683 -5.719292 -0.73690367 5.269058 3.9719846 2.2218323 1.8626344 -4.1176734 -11.548312 3.6863995 5.774091 -0.54628223 -2.8637617 2.8305337 -0.37893617 5.885227 5.386225 -2.8202732 7.732012 5.091696 -2.4291651 5.7659383 1.2349637 -8.809693 1.9117014 4.4103637 -3.3953815 1.9696859 -2.779287 -8.6418 -0.31330806 -15.248561 1.0762913 2.8657372 0.26881266 -2.1254032 1.6571662 0.7361807 9.552533 -1.9319521 -3.3647056 -0.55411977 1.9666233 2.5199265 0.017072652 -0.46631452 0.16259883 1.9841444 -2.9588268 -1.546249 -1.8885908 -0.2588833 -1.8143419 3.7152448 -1.6050928 -9.695829 6.469055 6.569911 7.429217 5.56347 1.9782639 -4.9040165 -1.864162 7.0032563 -7.7322774 -1.2800535 -6.7856107 0.87060326 -3.274741 -4.866055 -1.1924956 -1.1538575 -1.4226325 -0.96058977 -0.34794495 6.603619 3.8115616 -1.220715 -2.7214887 5.0647826 8.240361 11.422544 -3.338517 -1.7389667 2.962585 2.1235538 -2.618555 -10.067614 -7.6106396 -7.710607 4.4313664 8.220622 0.41053048 6.161059 -2.9665053 6.58822 1.8307078 9.085352 2.0698202 8.393838 -3.7275667 3.2536786 -9.349809 3.5437717 3.1439242 5.439385 5.150225	N(6)-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexylammonium chloride is an organoammonium salt formed from equimolar amounts of N(6)-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexylamine and hydrogen chloride. It is a carbohydrazide, a dicarboxylic acid diamide, an organoammonium salt and a hydrochloride.
5280883	4.531955 8.533064 -1.0741351 -3.7276263 -0.5955633 -9.565442 -5.3992276 2.8111272 -4.4553537 7.021966 6.813825 -5.687763 0.07340142 5.639405 1.8470888 -2.232975 5.6981616 3.8386378 -12.656856 5.0339613 -4.2930746 -6.285902 -4.619373 -8.536025 -6.5016856 7.7901344 2.772417 13.476287 -2.8198414 -5.796978 -0.8258352 -5.6284943 -1.1104281 8.097657 13.484471 4.311305 -1.4139892 9.787595 -2.586997 1.9375861 -1.3749411 -4.712742 2.755092 -0.063394606 -9.711042 -2.1961954 -1.0067453 2.028416 -0.9285814 5.371416 5.9470954 0.8064095 8.164122 4.097217 4.2391953 -3.6481342 -0.8266225 1.2267953 0.11181577 -4.546021 2.907826 -9.438648 -0.7015834 13.046209 1.1581029 -3.7818112 2.4780247 1.6444345 5.119346 -9.355425 2.277755 1.9323506 -5.0282927 3.2658944 1.6273767 1.4372476 -6.5480957 8.672889 1.6088116 2.0434237 -6.22426 -2.3658433 3.2670085 9.03184 1.7841756 -3.3077233 0.6534216 -0.6235151 9.374847 -6.8097773 2.6027336 3.7627335 6.453634 -2.1802225 -3.3949459 0.47810912 -1.3383365 -1.4190378 1.641186 -0.7701887 3.8478396 0.14552733 -6.6570163 -3.3143623 -0.88181835 7.0691657 -2.6473777 -0.5125727 2.200825 8.642899 -6.5516806 0.18901809 -7.281046 -2.984162 2.4051883 -0.93987525 -5.542823 4.931639 7.4359474 8.136438 10.596444 2.7263553 -1.9952049 0.6395899 8.010733 -18.213213 10.1760645 10.269361 -7.343356 7.864968 7.5995364 -3.8108869 -5.39534 3.6262488 9.871878 -3.348048 3.7769628 3.9994268 11.037577 4.2898116 -1.5033603 -0.31553182 4.124429 7.276645 8.689497 -9.639883 -4.3048654 9.739042 -8.62209 0.37920576 1.2531629 -1.0262561 -9.598894 1.8161985 -1.8374257 1.9678982 4.011235 10.031441 13.44249 -3.6418712 -14.001411 3.6174076 -2.5068524 -6.2751346 3.2804618 -0.64158916 8.224987 9.502939 -6.715747 4.2689033 0.3295339 8.000714 -0.9082644 1.9424815 -1.7086115 0.7587354 11.818864 6.1689496 -5.8145814 -3.365818 0.7739613 2.0778005 -8.643715 0.12914824 7.18314 3.5359278 -4.0975676 -3.9587603 5.9101963 6.876278 5.7990413 9.329216 -0.18659806 -2.456264 1.0289831 7.020636 6.6646376 4.509195 6.5612803 2.4434938 -0.49503252 1.0841846 2.8732853 3.5519583 5.876544 -4.030705 0.82520604 -5.999126 1.503916 -1.8373255 -0.1493818 0.5649098 2.247163 -11.630376 2.1286602 -0.48737982 -0.91527045 -5.891629 4.7703853 -4.9901304 -0.84516466 3.8632357 -3.435806 5.466362 -13.067772 0.1456776 -9.757358 1.0958812 -4.337266 6.003384 5.3414507 -0.5208328 0.5982472 -2.5121217 2.3241665 -0.19333091 11.171792 -1.0519458 -8.730807 -7.00567 -1.609809 -3.3218682 -1.5815728 -2.4875417 2.3142529 2.08614 -0.6986847 -2.624566 -5.121889 2.8706017 10.269812 2.3633018 -2.7189167 3.168966 5.3846126 -1.6000066 9.854348 -4.5485396 -10.1674795 -3.5139894 1.64183 -4.9700522 -2.1605608 -2.8352113 2.0257628 0.39635313 6.210777 -5.4772696 7.9804277 -3.1449752 -6.388723 -0.7068518 1.8055904 1.3291318 4.09256 10.754033 -0.7869146 -1.6251856 2.624355 -5.142367 -6.8987746 2.8145084 -1.5087687 0.8308834 5.909284 1.3249706 -5.079812 -3.6078036 8.942019 4.1656284 4.3583026 -0.19516647 9.722989 -2.1357086 2.152133 -6.8704004 3.6013367 -0.650325 4.44416 3.9805617	Prostaglandin G2 is a prostaglandins G. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a prostaglandin G2(1-).
7514	2.7562644 1.3021266 -0.771639 -1.0869944 -0.48723823 1.598244 -1.7661986 0.80350417 -2.4148345 1.5574801 1.9497913 -0.97876877 -0.49290273 0.94912124 -0.6475021 0.9619196 2.8710184 -0.41294342 -0.5073241 2.1579585 -2.1419158 -0.54222393 -3.754281 -0.40473884 -2.035664 0.6270549 1.2464896 3.5404494 0.38731924 -1.3674855 2.1721127 1.003593 -0.3639945 2.8871036 3.8875039 -0.94647205 0.10710068 0.524098 0.11768108 -0.8499639 -2.8811913 1.134535 3.326954 0.9596195 0.2864957 -0.19708121 1.6574777 -1.1934417 -1.8767108 2.1235723 2.257371 -0.34359217 0.1562108 -0.60803354 0.4068566 2.1309168 1.2198112 3.0752313 -1.6741437 -0.19233643 2.8414986 -1.543519 0.65338856 2.9838622 -0.04375387 1.1703922 -0.10188359 1.099871 0.9469617 -1.1458522 -1.4064417 1.0618322 -0.81413823 -0.5168426 0.7575622 -1.1275617 -0.10767792 3.763853 1.3152223 1.5570735 -3.2549 -1.0871161 -0.99133456 3.766272 2.2688625 -3.3966506 0.9540331 -2.646563 5.448743 -1.4450141 0.6429256 -1.1020083 -1.6391767 2.6764605 -0.97837454 2.9992719 -1.3187147 -1.1567767 -0.85652435 0.47172982 0.90260035 -3.0487125 -3.2072554 0.04917708 2.250749 0.75624806 -2.9983523 -1.9134257 -2.1668212 2.6187415 -2.0211155 0.08270827 1.6830206 0.6801933 2.745771 -3.2305837 0.50147074 0.49424338 1.8558228 2.6647189 -0.7029551 0.8936645 -0.9347293 -0.74558276 2.4081411 -2.5691578 3.5620198 0.33320826 -0.16473123 3.2647846 1.235062 1.8022317 -4.96172 4.0472565 2.7674859 -0.35872525 1.740702 0.0138065815 1.9928088 2.3807094 0.11317478 -0.5835443 0.61812687 1.8275274 -0.4288696 -0.9913225 -2.427081 4.289687 -1.2777513 1.2806566 -1.9381338 0.9622282 -0.7976918 1.2973204 0.9541541 -2.030153 1.4185178 0.1597981 1.573967 -1.7771235 -2.1711135 -1.0425594 -4.3477077 -1.4011388 -2.3744082 -2.2332745 3.0724874 2.1903908 -0.57251644 -2.0609229 -2.075603 -0.28344375 1.7107106 -0.68880117 -1.2088919 -0.15096475 -1.8453788 2.0506244 -2.0874426 -0.04176891 0.6280991 0.94136184 -0.7830538 2.1209707 1.7879939 -0.3096556 1.9007076 -1.3194164 -1.2041204 0.959341 2.0675557 1.6813438 2.2023902 -1.348393 -0.9740532 0.48756942 0.28549328 -0.61730623 0.75158566 1.4620409 2.776853 -0.055943906 1.744556 2.797653 0.75043494 1.9257345 0.5373813 1.3356483 -0.9155458 3.6522772 0.24713124 -0.94392407 -0.9823866 -0.11643532 1.8569443 0.9766462 -0.09279435 -3.4203928 -1.6864908 1.1701611 2.4754474 -1.5630295 -0.85217726 -1.8696293 0.9844197 -1.3959663 -0.81981975 -0.8538858 -1.3190471 2.192355 -4.0192637 -1.9168108 0.94476795 0.70161384 0.7672372 2.209024 -0.6385095 0.67533445 0.87524366 -1.6758289 -1.5982757 -1.3420742 -1.1245488 0.28104317 -2.640821 0.28895545 1.1896071 0.65159523 -1.7121173 -0.2509963 1.2082378 0.7326105 2.6354363 1.2730689 -1.2208861 2.3910363 1.7792971 -2.6443748 -0.22133434 -1.284137 -2.982398 1.9127295 -1.9256244 -0.13524275 -2.362415 -1.1358654 -0.38035676 -0.7321321 3.591786 2.8597295 -0.12692691 -0.650441 -0.67140275 0.86553174 2.5105002 -3.4413917 -1.8642664 -1.6141198 -0.9148283 -1.7528646 -2.917633 -2.7687201 -1.0040989 0.7909641 0.6217445 -2.9933083 -1.679157 -2.0373096 1.7881544 0.7520082 1.198401 -0.8731093 2.148036 0.42096853 -0.77157235 -3.810306 0.009902589 -0.7515292 -1.6396098 2.6142147	N-methylcyclohexylamine is a secondary aliphatic amine having methyl and cyclohexyl as the two alkyl groups. It has a role as a human xenobiotic metabolite.
52951629	-4.4674635 8.522485 2.5420842 -5.0327487 -1.3360267 -24.50383 -4.041929 3.5364358 11.656504 5.464661 8.080576 -14.872607 -7.6916127 21.663088 13.495697 -3.8626697 12.4454 -8.295876 -35.7948 12.669245 -8.428695 -20.150454 -10.056329 -13.02222 -6.4149857 0.47396114 2.1445608 16.501686 -2.8578014 -6.319152 0.87724024 -1.2241178 8.426888 9.9748335 17.523447 5.122351 -4.019289 11.694732 3.8037846 -3.2653823 -9.152716 1.9560049 -3.7877107 -9.445953 0.2767696 -0.186109 7.66586 2.1386456 2.847833 27.510498 12.414966 -4.135338 12.538113 7.4827194 12.1245165 2.8598313 -10.997355 2.1516654 -6.8253565 -5.112268 0.33786255 -10.371306 -1.4339945 7.730376 -6.23043 -0.74903405 4.7679954 5.478159 -1.8338988 -1.0828081 5.953312 2.0102692 -10.048031 4.597399 -2.8429754 -9.989078 -21.017717 22.409153 8.282476 7.5010214 -6.1805906 -10.912928 -4.509927 1.9656506 6.481684 -1.2445617 7.68592 -0.7144925 17.230837 -7.9742875 -2.3715143 -7.0708685 0.6980537 0.21740635 2.1904657 -4.007537 9.916005 4.2730827 -4.665402 -2.3819885 8.521262 -9.256753 -21.387648 -2.7301183 12.601476 6.424501 0.4592688 -1.1021008 5.612587 0.7260126 -10.654777 4.9021626 -0.012668863 -4.09467 18.935017 -14.604963 -4.590995 2.2975423 13.337188 18.338024 15.091159 4.001013 -13.765202 -5.1559033 12.157918 -25.21395 18.929247 12.401067 -16.769556 10.185832 3.77356 4.5957365 -19.732525 14.069428 32.349903 11.01191 2.7662723 -5.9924903 21.248568 22.898754 -14.479814 -2.6291103 0.6259082 10.9674 29.751987 -17.569786 -8.735835 12.992897 -19.948376 3.7578678 16.011293 0.03955637 -26.699446 6.6015654 -4.26954 8.4633875 23.586618 12.726694 18.737717 -13.198657 -20.085276 3.1025612 -8.365603 -7.5910344 15.736462 -5.4642506 34.485435 11.625654 -10.226016 -3.4048548 7.057093 14.484833 13.842468 -5.5562806 -3.2723577 0.027154952 16.697718 12.834973 -6.7137227 2.0929558 -5.597459 -0.91682273 -19.715414 -4.8004894 6.7000747 -6.5418725 -2.830112 -2.6522346 2.2476838 0.06367928 11.244984 6.473589 3.234796 7.495757 -6.3332186 6.3079762 5.596305 -1.7643422 -0.81925964 0.12812863 3.547424 -9.588382 8.050343 14.621851 1.8589702 -1.745673 -4.0718584 -3.369763 4.5277724 8.718168 -2.6520245 5.8139877 -6.47234 -5.7323956 0.41140002 7.255659 -1.5971769 5.915062 4.259918 -10.399534 -1.1385561 -7.7064137 -6.9474154 7.8977375 -10.545909 -9.329107 0.17245904 -1.2760892 7.7902856 -3.559311 4.6403317 10.815496 5.387054 -2.135972 -6.8263826 -0.6703538 8.044893 -1.0427916 -12.425644 -8.69027 -2.235503 -8.547386 -6.289422 -2.279168 9.754376 2.1215577 5.1088343 -5.676989 -4.783573 1.5908763 3.9584208 8.8213 -1.5435086 5.3120613 2.5113873 4.288927 3.8019004 -20.836817 -3.8121152 -4.55896 -7.562572 -14.169006 -3.5942686 5.2653065 -7.713332 -1.2604847 7.3080506 5.770637 8.928671 3.9299948 5.0397468 -2.5402017 0.32823345 14.413266 23.277994 12.039735 3.733741 0.47662395 9.230283 3.2407389 -10.956081 -7.7088065 -6.600977 4.953066 15.754822 -14.38684 -2.1063042 -3.3182738 21.02382 7.3011913 4.776491 -2.1602936 23.523415 -1.753097 6.550478 -17.402618 1.6994848 -4.691302 9.767285 7.4533744	Pedunculosumoside C is a homoflavonoid glycoside that is 5'-prenylophioglonol attached to 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 7 via glycosidic linkage. It has been isolated from the whole plant of Ophioglossum pedunculosum and exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a beta-D-glucoside, a disaccharide derivative, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
5281984	6.6723638 6.3325486 -1.3640497 -1.7908614 -5.5353603 -4.1252775 -4.5049305 -2.3583374 1.5146345 5.9717054 5.8911304 -4.5024576 -1.5566905 8.5451565 -0.21539955 0.9876347 13.675082 -0.7437033 -6.6738963 4.3472834 -2.7816582 -7.93508 -8.047062 0.5050236 -6.2541904 0.16832803 -0.41379482 10.736944 0.53849417 -2.4817798 2.241908 1.3120828 -0.6238995 6.274205 9.04932 -1.8634859 -1.0293932 3.923976 -2.1668801 -0.039442062 -6.219506 2.834823 12.166201 -2.9284322 -1.3266517 -3.624082 0.2448276 -1.6372813 -4.0755033 1.5492055 7.172946 -2.9774523 2.4135008 2.4341471 1.0996217 10.148185 -1.1102676 6.907737 -0.7952244 -0.37011182 7.334797 -5.973946 -4.602163 12.094687 -2.8265908 -1.5993462 4.142448 3.820119 3.5350225 -1.5595883 -3.6003008 1.0194129 -5.4491453 -2.7446725 4.0175743 -4.1746182 -0.47112477 10.486211 4.7679205 5.8879848 -3.803878 -2.9246361 -0.39734408 8.740357 3.267074 -6.352348 2.42202 -3.6943438 10.334584 -3.489543 3.4787974 -0.69756573 -6.191071 3.092439 -5.1530304 4.129831 0.059554294 1.3337904 -5.123225 -1.847215 3.6109767 -9.2846575 -8.111488 0.6733782 6.020526 5.4024014 -5.812855 -6.929862 -4.31772 7.397756 -5.39936 3.597171 4.9629 0.22425225 7.1501737 -5.558945 -1.3347887 -2.8929877 7.2276597 5.8110204 0.5442126 2.2927976 -4.6407576 -3.5092764 8.54273 -8.470665 8.391658 1.9171456 -2.1478696 6.610218 0.1492008 1.4302086 -10.710551 3.4023604 11.8892565 3.6852248 4.4903483 3.2137222 8.442207 6.4673443 -2.5863287 -2.2285814 1.8908074 5.030184 1.7089865 -4.917502 -6.568257 5.8793488 -3.7013206 -1.3732411 -4.5793133 0.2832378 -5.7668214 3.3580062 4.891774 -1.5747004 5.3881307 3.6673393 4.1086845 -3.7998693 -4.9242816 1.3364394 -4.7690773 -2.6068385 -9.3844595 -1.8945094 11.565527 2.7834704 -5.039605 -5.490698 -2.413603 3.7263222 2.6583788 -1.4906101 -2.6779091 -3.1737103 -0.0114823505 4.889328 -1.3162607 5.0648704 -3.2346478 3.5385559 -7.1841354 -0.08268047 4.906753 -0.43800357 -4.968596 1.2619565 3.8246508 0.8497357 7.970827 4.0732408 4.89597 -4.935917 0.6777525 1.0857452 8.621082 -1.3170109 2.0629802 3.469984 1.7808682 0.7110522 3.4828086 8.826141 2.8839114 2.5801222 5.523348 -1.1461266 2.5678382 5.731289 1.5763814 -0.6027087 -3.795876 -6.618467 5.0728498 1.76366 -0.54271865 -5.5077543 1.1184561 3.9061942 4.9541583 -4.887293 -4.0458145 -0.0642049 -1.5365938 -8.137106 -2.5600832 0.0015884191 0.3238555 5.247811 -0.8194787 0.33169538 4.539222 -2.1664832 1.6017258 5.3654556 2.1882603 0.34786862 -2.3802528 -8.603762 -3.7941558 -2.5601509 -7.4990087 2.1664562 -5.8093486 -4.53344 0.58219904 4.5143337 -4.090145 -5.533857 4.1489124 2.0459044 -2.997798 2.2326357 0.95306855 8.42269 6.120128 -4.972442 1.9565905 -1.1900833 -7.821641 -0.043193758 -3.6480172 -0.27307892 -6.0941486 -5.46561 2.7155423 -1.6771401 5.071632 -1.6640995 -0.28767896 0.019166857 -2.2970774 9.113191 5.4577966 -1.2345762 -2.540387 2.2232869 -4.1668563 -5.1152763 -11.656968 -4.720853 -2.3711488 1.3868225 -1.2612383 -6.3989396 -10.125762 -1.300521 7.7134748 1.9362833 4.5946875 -3.51752 12.181933 4.513006 -3.1412232 -11.66422 2.9745371 -5.091164 1.8694276 7.755034	Gibberellin A9 is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi it differs from gibberellin A1 in the absence of OH groups at C-2 and C-7 (gibbane numberings). It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A9(1-).
4705	-4.6380587 3.7471523 -1.3479289 -3.243206 1.7897722 -7.254857 -8.195607 2.6687613 -2.1692038 3.278975 7.304481 -8.071514 0.62958 11.737469 7.791388 -0.45290476 2.8758638 0.31615594 -12.375785 5.775963 -5.914222 -1.0870668 -0.08669624 -6.6021576 -1.7278618 -0.07218613 -2.586967 8.8005 -0.59195924 -3.2763867 1.8764969 -0.102449164 4.5499864 4.2310367 0.9109854 4.180377 1.2714521 3.7493536 2.4731338 -3.320041 -1.6516521 2.5667105 -2.8820612 -6.029665 1.249893 -5.9061065 8.040108 -5.3814754 1.668522 5.5215874 6.1746554 -2.4703646 4.921063 5.079559 -0.08281715 -1.2024617 -2.9398093 -3.5684485 -5.6086926 -2.4612756 -2.908449 0.66454256 -1.9339846 1.6267848 -0.6161327 -1.9797317 0.0414994 -0.8944816 -0.8367967 4.534714 0.6330372 0.5706621 -2.3727036 1.6449069 -3.3625424 0.6745119 -5.966304 7.7363424 8.404986 7.10042 1.0467212 -4.0578904 0.64383817 0.8269555 -0.6637648 -0.65808654 -0.49838465 -4.1106887 9.488994 -3.3762665 -3.138796 -7.3258586 0.7099677 -0.6150746 3.4818468 2.5581381 1.4554212 -0.9095732 -3.3659291 0.37837473 -2.2555423 -5.13802 -5.7968326 -2.9625382 2.9283426 1.2859972 1.2525855 -6.80466 2.6834273 4.1198688 -5.727169 -2.88132 -5.863435 -2.649 7.9311976 -3.9801455 3.3481443 2.4723516 3.5389254 5.979838 5.420335 -2.7098482 -6.696443 -0.7099632 10.620713 -7.5186834 9.043596 4.933882 -3.5044625 2.8591275 4.6910934 -0.017466823 -9.654579 2.7017713 9.1685705 4.6846285 -2.4890606 -6.2908216 3.5226135 7.740239 -3.7719085 -2.3283567 -1.0751414 5.0159464 8.568296 -7.485213 -2.4715433 2.0599246 -8.66974 2.206641 8.576553 -3.8620036 -14.476565 2.5579596 -1.4975159 0.30652598 5.1809125 -0.26163882 2.3064137 -7.934082 -1.6412935 -1.2707286 -5.6593127 -2.350633 7.60605 -4.9352617 8.242327 4.8621264 -1.8119644 -2.791428 0.8417318 -2.7297783 7.604767 -4.362696 6.7680407 -4.0255985 2.1922708 -0.22587456 -4.613479 1.1379681 6.5458245 -0.1794661 -2.1018178 -3.0408802 6.991274 -1.5134678 -7.052933 3.5545142 -1.7157415 0.36196434 7.877379 -4.442788 -1.0425475 -2.757558 -5.672047 -2.053491 0.22658095 -3.8125987 -0.007168591 -2.616239 4.9588904 -7.223121 4.6413674 2.675651 -0.15860718 2.2130454 -2.2417722 -2.0864673 6.413038 3.9621174 -4.1209636 9.269649 2.738923 4.213433 6.348472 3.146729 -0.77939194 6.2486286 -1.3453907 -1.903579 5.63736 -12.202655 -7.1759024 -1.8564193 -6.957814 -0.5532939 9.237426 -4.907854 2.5536919 -5.5755625 0.2657306 10.087905 1.5795205 -4.3224483 -1.4393699 1.796996 -1.6152693 1.067667 2.3331423 -0.45762774 2.4872255 -6.3645625 -2.8905256 -0.5108137 0.7231855 -0.3179311 4.5294614 -0.83236474 -3.6200397 1.6801838 1.1513015 5.216705 9.889563 -0.759527 -5.877513 0.32861826 2.0582256 -7.200871 1.9314058 -6.7335033 -3.2583973 -3.280562 -4.928233 5.8330398 -7.858846 0.42698002 -4.4116497 2.3115225 0.042586617 4.7660894 2.7243242 -3.0793846 2.9939055 9.2523155 13.499212 -6.5553365 4.8299313 5.168421 2.2223248 -0.9954907 -8.179361 -7.8236594 -6.7036157 6.1586976 5.1430354 -4.5238647 5.130615 -2.82781 4.1852083 -3.965644 1.980423 2.1063836 7.194927 -5.2190046 2.9197273 -3.7655213 0.18253326 1.7478862 0.9849359 3.993878	PD-153035 is a member of the class of quinazolines carrying a 3-bromophenylamino substituent at position 4 and two methoxy substituents at positions 6 and 7. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an epidermal growth factor receptor antagonist. It is a member of quinazolines, an aromatic amine, a secondary amino compound, a member of bromobenzenes and an aromatic ether. It is a conjugate base of a PD-153035(1+).
46878513	-2.721055 5.8170238 2.651443 0.123943254 0.7248423 -17.12103 1.1610044 -0.7333223 9.49973 4.506555 -0.40100166 -5.0075855 -7.9140697 4.2362943 3.4890616 -1.988064 4.204839 -7.7925663 -20.199303 9.53412 -4.912977 -13.344188 -9.737112 -4.479243 -6.848695 2.4891984 1.9595431 5.0004735 0.89683074 -5.3309765 2.2557535 -1.6465665 3.1588259 8.130392 14.015603 0.11385077 -5.960557 8.523761 2.1277099 0.56071293 -9.3273535 3.7679584 -1.0609853 1.4289587 -3.2057679 -0.04854594 -1.099866 6.313655 -1.5941418 17.604704 5.6507034 -2.801307 8.539722 1.6457969 12.4193 0.2893331 -3.4754007 8.571777 -3.3195164 -3.014969 3.8932495 -5.956329 1.9101106 4.818284 -5.7900276 0.076992154 4.2392507 4.2763233 -1.4770464 -5.8063602 1.345944 5.0131044 -9.805845 2.5899348 -0.12628958 -6.078602 -14.059467 9.172851 -0.14316717 2.088929 -8.489853 -6.59304 -5.2683773 2.993759 4.9504223 -2.5092964 7.6910944 2.3005073 7.5303016 -2.766005 -1.1586578 -0.06588862 -0.66348886 3.9952345 -2.2229676 -3.7376246 7.3407125 2.1439285 -0.48057443 -2.7152863 9.102822 -0.34981704 -11.875621 -0.20554891 8.22007 2.5889676 -1.0620749 1.8590174 1.5241693 4.6702785 -6.5435476 4.8961987 2.7435434 -1.7690101 13.031319 -8.71843 -2.85387 4.7187643 8.354523 7.474732 7.3890214 2.3269782 -10.639844 -2.883524 5.751699 -15.564977 14.522881 6.899294 -10.567986 7.0000043 0.9969271 4.329637 -10.879899 14.6403 18.285107 2.8137538 4.3541865 -2.676723 14.062188 11.174326 -6.3155975 -0.34557584 3.464035 4.3772364 18.920403 -6.3055186 -7.1516266 14.846822 -11.04717 1.9095423 7.458083 3.4196942 -7.8423615 3.6726687 0.020390168 4.7922196 16.42158 8.476632 16.75385 -3.9867897 -15.425455 0.09221022 -8.149764 -0.7711438 5.091772 -2.75029 23.62366 6.7180133 -9.206462 -0.15576372 6.4590273 9.284039 7.583836 -2.2084537 -2.624837 0.20394666 11.957894 11.190966 -2.721035 -2.5363865 -9.181675 1.773885 -8.383978 -0.47996667 1.5912001 -2.737955 2.8241925 -7.71226 4.100552 -0.8216511 6.17902 4.387423 2.2495236 5.614967 -0.022059187 6.916442 1.5283896 1.1728144 2.0620685 1.8076777 0.029980183 -2.3470755 4.890864 10.903138 4.6599383 -1.0284116 -1.4831619 0.63099277 -0.1667119 6.354975 1.6331686 -1.477114 -5.859688 -2.7584448 -4.058552 7.735839 -1.9364663 0.20102173 4.2814894 -5.143786 -1.7973047 -0.85770106 -1.0347503 9.087103 -4.1978683 -8.406838 -8.950207 1.8472207 3.0166593 4.814429 -0.49520725 2.2964709 1.6988451 1.8999023 -2.1556635 1.5700587 8.804935 -0.77987295 -11.295075 -5.015561 -2.8022666 -1.2977471 -0.5936076 -1.7712272 6.3909235 1.7849308 1.41321 -5.8217173 -2.2925346 -1.5185572 3.1912603 2.8347073 -5.6535177 5.7504697 5.419145 7.144625 0.4019183 -12.936795 -4.8734975 3.054817 -5.829148 -5.7281694 1.755947 -1.483438 2.1436198 -3.8496726 6.655302 5.716263 8.970945 -1.7803216 0.7671785 0.76744914 1.2895123 0.4925307 12.626696 11.7874 -1.0855834 -5.872391 6.1665745 6.145261 0.42063618 -2.6877768 2.7137105 0.28414083 8.249394 -8.505436 -4.775952 -2.3279335 10.052657 2.95991 5.3289 -6.5094595 14.831732 -1.4432932 3.581989 -13.613294 -1.6891898 -2.3713162 6.7369585 3.604894	N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine is a chitobiose consisting of D-glucosamine having an N-acetyl-beta-D-glucosaminyl residue attached at the 4-position. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate base of a N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosaminium(1+).
26818	-1.8639636 7.674623 -7.863804 -3.209094 -6.0520706 -0.089859545 -3.3261027 6.445041 -0.0082683265 0.2947006 -0.9548676 -14.437126 7.9538946 21.22136 0.31221133 -8.547876 9.989651 3.4537153 -16.762428 3.2415187 -4.633913 -8.559308 -3.1418943 -15.237033 -5.0616627 4.1710415 3.0371897 13.998382 -9.949815 -8.28803 -3.991057 -1.7743938 6.256466 11.242028 6.7455955 10.894123 -1.7731383 6.733902 -2.7689676 2.3507018 4.091129 -4.478273 -1.4365389 -13.500512 -9.025408 -2.091211 4.668855 1.9092847 5.76967 6.9475756 5.9983263 -4.2020173 5.1411285 15.527763 0.0030247867 -3.4015472 0.3531486 -9.753784 -3.2359052 -1.248889 -3.540811 -3.475667 -1.9534796 12.081862 -1.6230587 0.899514 0.8042751 10.034418 3.4646964 -2.044244 6.111797 3.617209 -11.682861 -9.364263 -1.8127927 -5.7652597 -8.450725 13.694943 14.616302 13.260779 2.5533159 -9.831829 6.4072022 9.860312 -1.3990798 2.4904892 4.6063633 0.4922293 10.970796 -9.844198 -6.130655 3.7505987 7.455621 -1.6832852 -2.8195987 9.716651 3.3052733 2.7728076 -2.3441503 1.623033 -0.1231519 -12.986739 -16.940186 -5.4085536 5.274131 3.144337 7.780558 -5.121965 1.3281107 6.021748 -3.924087 -1.5690804 -16.117876 -8.781343 5.613824 -5.6924143 7.4604797 -1.4616365 4.1913548 16.166954 9.5823145 0.09356958 -13.673718 -6.5180855 11.197154 -17.483139 17.338741 -0.0041440986 2.2683268 12.372778 16.251938 -8.408802 -13.888712 3.226417 21.895597 3.428645 4.194244 1.6304412 20.579285 17.380262 -9.0541115 -3.9447796 -4.5795293 11.16715 13.267298 -12.036306 -3.8352184 7.150804 -12.533676 3.4853582 3.4984686 -1.3179417 -35.310986 1.3105515 -2.3250604 -6.1183343 16.044125 9.949718 10.173526 -14.357494 -9.87739 9.806824 -11.163804 -9.621139 8.462387 -6.076495 10.655493 12.346092 -3.0177464 -0.19921306 -3.0750992 6.4715943 8.385303 -3.6775599 -1.9962008 -5.971287 10.376671 10.685156 -3.3690038 1.7546352 7.1037254 -3.6125698 -7.8242936 -6.5775814 10.735347 -10.45198 -10.659256 11.565458 7.276458 1.3937385 13.587787 12.8006115 -0.38433015 -3.720714 -5.547465 1.5351198 2.3220606 -2.9090688 2.0443919 -2.2195947 -4.0082517 -10.722667 6.469141 8.488056 -6.143698 1.5891242 2.4633965 -7.219981 6.6658554 3.2569277 2.568925 14.330184 10.142599 -3.158432 12.701031 -2.1160915 -0.33731246 2.3794892 2.5485396 -1.5750561 0.7688327 -10.260499 -11.322806 4.854729 -20.146988 -5.062055 9.520493 -7.5830903 0.2879541 -10.312342 1.669265 6.963966 1.7980253 -10.671529 2.0361083 -1.864918 9.400025 -1.1143273 4.3134 1.2446756 5.5184145 -8.239179 -6.788697 -1.9141246 0.45857614 -7.4894705 6.930806 1.0549276 -1.1882715 3.6403196 12.046454 4.0566406 -2.241681 2.1653554 -4.369864 0.15696329 13.337966 -11.74801 -1.9562982 -12.431264 1.2927284 -12.472268 -12.720191 3.84626 -11.70107 9.19266 3.3267884 -1.374333 3.0243082 2.6435406 -0.8075089 -1.0283834 6.2057033 12.239215 4.7131968 -5.6460743 2.6044765 8.660496 0.8687286 -10.093688 -18.35491 -5.3375096 -9.881948 2.865228 10.60045 -7.3754654 0.46493253 1.9771632 15.914456 -3.080781 2.8695247 0.37032294 15.731042 -3.695069 1.1244109 -8.6469145 7.1368456 0.89384526 2.3297048 6.967456	Urobilinogen is a member of the class of bilanes that is a colourless product formed in the intestine by the reduction of bilirubin. It has a role as a human metabolite.
44587245	5.5766926 6.692122 -3.2093318 -4.334655 -2.5498006 -6.504265 -7.0974364 1.4559824 -3.4846656 9.727937 8.915078 -7.2518053 -0.93422586 9.297095 3.082461 -0.31943604 9.589254 -2.4561129 -11.389786 8.61296 -9.608359 -7.4145484 -8.318208 -3.3566053 -8.944344 2.0364811 0.9154153 17.151587 -0.107725516 -10.500257 2.3633547 2.6309469 -2.6629648 8.158586 10.976067 1.3462442 0.14489785 6.1232357 -4.9605446 0.36683983 -7.2384057 3.8884425 10.841041 -1.4295074 -2.2705855 -3.5872242 7.170939 -4.4647975 -2.4338179 6.9732323 8.574762 -5.2290993 6.6290364 -1.5280112 1.7103204 5.327564 1.27804 4.347588 -4.717998 0.4788725 5.4603295 -6.1070137 0.28223568 13.049259 -5.8879175 0.26599932 1.8304846 2.579484 2.2898524 -2.7746568 -7.639889 4.053232 -7.4319954 0.59419006 2.6254656 -6.0354366 -3.2447526 9.476521 6.1511292 7.737419 -3.117538 -1.835881 -0.6022864 8.452055 1.9788421 -9.585246 6.998119 -5.992276 14.30931 -3.98703 3.9727225 -4.33293 -4.8267045 4.487789 -2.330393 6.4116354 -3.266334 0.16082422 -5.2432694 -2.611622 -0.9328349 -10.471492 -8.876587 0.31136277 7.1100936 4.8842154 -8.740919 -10.614338 -7.2449083 9.157587 -9.601202 -0.63607204 2.1528413 -1.3544388 8.92888 -7.9142036 2.6534781 3.230424 3.3780835 9.233936 2.807994 2.5357091 -4.6084266 -2.498415 10.507945 -13.457447 12.578278 6.216289 -3.4840534 8.442673 8.199385 1.1121408 -14.381333 5.400461 7.292178 2.4062798 4.1324773 -0.14271167 6.9024124 7.052806 -7.381743 1.076535 0.6661236 4.751224 3.0014973 -6.65812 -4.9754095 6.6817255 -7.6464124 1.4375274 -0.07256025 -4.68461 -9.975463 4.463878 5.2219305 -5.3162327 5.9530087 1.675915 6.4369555 -7.4507565 -7.7984943 -0.09582925 -10.001876 -4.691658 -10.01531 -4.1357718 13.686549 5.477902 -5.474226 -4.493059 -1.8477203 1.4219348 4.8989573 2.7499716 -0.97987473 -5.754987 1.5028042 9.392855 -7.6484756 0.29740104 1.9178085 6.9173574 -7.179459 1.2663741 7.3366585 0.59967804 -3.8869915 1.3256857 1.0074823 3.3386958 10.680928 5.0682707 3.8607621 -8.382783 1.0767274 -0.13911784 6.9455385 1.2726667 2.5180962 4.658262 5.257647 -2.6210332 6.617934 7.9282784 5.0833473 6.2350287 4.3447733 0.80093795 3.2930388 7.8272448 -0.3299719 1.3705481 -3.4565713 -4.5151334 4.6044626 4.7503166 0.27249178 -2.795726 -3.470781 -0.20752755 6.1918116 -10.035733 -6.624701 -1.9223486 -1.2011974 -5.7015643 -0.67730516 -0.16021596 -1.0522417 6.573575 -0.65497905 2.018919 3.9648218 -0.49272257 2.637983 5.2961464 0.14238359 1.2252737 0.8052448 -7.537219 -5.4341555 -2.1738803 -3.520501 2.3381877 -7.6655817 -2.3144994 -0.22608027 5.580681 -5.9782104 -3.378673 3.98475 3.167263 2.0316691 3.510281 -3.2735658 8.099068 7.135476 -5.754701 1.7437968 -0.08291972 -5.8392663 2.5530677 -7.7075534 0.2898019 -7.6759915 -3.3709595 -0.16789693 -2.1893175 7.098218 3.5949726 -2.237973 -4.250617 -2.8950753 7.856167 13.121972 -7.046096 -0.8187273 0.10769577 -2.4568522 -7.7026906 -12.622213 -7.5278187 -0.493506 5.3142405 1.0363904 -8.424466 -7.892699 -2.7832222 10.8571615 2.8800538 3.912038 -2.0425184 14.116044 -2.729956 -3.3588088 -13.849861 1.2666243 -1.0690867 2.3934708 6.8469896	Hookerianamide I is a steroid alkaloid that is 5alpha-pregnane substituted by a N-methylamino group at position 20 and a beta-N-methylbenzamido group at position 3. Isolated from Sarcococca hookeriana, it exhibits antiplasmodial activity and inhibitory activity against cholinesterase. It has a role as a metabolite, an antiplasmodial drug and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a steroid alkaloid and a member of benzamides. It derives from a hydride of a 5alpha-pregnane.
91666431	8.156418 14.89385 6.193576 -16.407951 4.8631372 -12.178881 -7.8965054 13.7722435 -12.337631 10.396378 17.989464 -16.433342 5.7515945 -7.4359097 -2.557735 -11.3955345 0.79229665 13.729097 -23.113169 0.6528064 -12.629745 -8.92775 0.041813046 -28.471167 -8.630453 16.103096 2.4167554 21.28642 -15.242365 -15.428067 0.82485616 -12.592646 -4.6948895 14.104219 19.262457 13.96173 -8.281502 32.00804 -4.0725436 16.21424 -6.137376 -19.054014 -2.7538702 -8.800167 -24.243443 1.0743672 -3.2175872 6.9606676 -3.6720843 12.947182 20.105524 9.0485935 14.846976 13.29131 12.443665 -17.300896 3.201525 -3.6776276 -1.3717935 -8.787082 -2.787526 -23.623062 3.504264 28.503479 12.183814 2.2534802 1.6718187 -4.6313076 11.927524 -5.708472 0.7921525 -1.9619412 -13.739924 12.997392 -5.269666 2.654904 -6.6734595 14.507432 4.8843603 5.0010247 -15.152429 -5.025085 0.09293227 16.126122 4.8040185 -0.61908 7.6054296 8.842686 28.74371 -15.70529 5.3922267 14.208451 14.600269 -1.8719308 -1.629931 -2.272477 7.8517766 -2.5329275 13.657756 15.282533 13.363537 11.273263 -12.0282545 -1.8494941 -21.914804 10.225507 4.3332005 -1.0491377 8.170834 23.851156 -12.64872 8.787657 -21.480186 -3.6502151 3.8751435 2.2603245 -7.2817626 8.838609 13.888438 20.343428 28.918612 5.6164503 -13.804276 -1.5759646 12.4858 -37.804802 20.954767 27.270418 2.614159 20.583504 27.233978 -15.7796 -11.30937 12.706835 18.960384 -5.7091994 10.236018 6.586286 32.426823 3.8478398 -12.932899 1.0848303 -0.17021354 11.847245 26.342886 -36.573895 -9.16481 27.754644 -20.767475 3.3850255 7.435185 0.9523146 -17.5911 5.3377633 -11.477372 8.259353 14.203865 26.156532 36.02932 -5.1650677 -26.685135 5.847107 -14.807097 -16.820375 19.989735 -0.6203864 14.752745 22.418144 -15.9212265 16.682922 10.89197 21.19954 -2.7008467 3.1839767 -5.7697377 -2.4344234 33.445827 12.598759 -24.674831 -27.819756 3.604529 4.169357 -11.450646 3.4688995 16.812454 10.576703 -4.5758257 1.7065048 11.239291 18.815155 5.434767 31.702671 -3.9136162 -1.8135378 -1.7143552 3.02645 6.474451 15.041931 9.553414 4.1048055 -17.348902 -3.0952017 9.14204 10.578787 4.7158446 -14.431538 2.3917027 0.45385957 2.0664415 4.8030024 -11.264222 -2.2215972 12.337349 -21.282986 1.1032207 -1.7066436 -13.651152 -5.69598 22.698267 -6.3595777 -8.489324 16.47055 -14.74928 11.69607 -41.562847 5.5204296 -12.811968 1.1701454 -14.169311 14.144534 3.0612092 6.6574674 -12.91441 -14.473352 4.0122156 2.8287199 28.913603 -1.6899879 -11.594087 -0.54791 -0.09436923 -4.1459875 8.082687 -7.7459207 8.01462 6.5026712 5.081516 -4.803712 -8.092558 19.661097 16.145632 -1.536837 -1.5657564 1.7306101 3.8841658 -6.6904607 16.093 -17.47402 -15.37788 -11.1006365 6.892258 -14.019966 -2.295698 -11.420016 15.711872 -0.8306006 2.7416613 -11.940521 18.659744 -9.442381 -11.951854 -6.604697 7.023716 4.2848797 4.6927924 27.184488 -8.966332 -12.262974 16.991985 -7.9956727 -10.424465 -0.8413995 -9.726138 -4.1854773 21.24109 10.382956 5.4100046 -7.2277107 14.93955 11.105076 21.111609 5.4437823 14.67417 -1.8898149 11.345842 -15.538569 9.64138 1.3045132 8.858002 12.757186	N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as capryl (decanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
46878360	0.34724972 2.3396757 -3.992755 0.8294482 -0.77558887 -1.3679162 -3.0271382 0.93195397 -1.8900611 2.3715456 4.507964 -3.7049272 0.20735532 5.947513 2.178479 -1.8790653 1.7904439 0.29714456 -8.076749 4.1219616 -4.6147766 -2.89033 -1.7448506 -1.8061392 -1.9798498 1.0863366 -2.50219 3.111221 -3.6072872 -3.6248078 -1.0437739 -1.0698539 1.6367892 7.253714 2.956571 0.8467863 -1.9621733 2.7518303 0.006243974 -1.51537 -2.036949 -0.26617116 1.2922045 -0.11363429 -1.6792693 -1.1005111 5.840622 -4.164254 -1.8590351 1.2962564 3.833504 -0.5452591 4.922106 2.3266516 0.07232395 3.8912396 -4.405776 -0.41281453 -3.5300336 -2.5582361 0.8022414 -0.9713774 -0.14955363 4.8937583 -3.329776 1.4051979 0.63726443 2.7789798 -0.75932103 2.2469034 0.33973384 1.6462713 -3.9735906 -1.7931267 -1.5759178 -3.9209132 -5.8745804 5.5175524 7.7739396 6.7739925 0.5907871 -2.0803297 0.54860747 5.625906 -0.720287 -2.6049993 0.2836182 -0.41447178 9.303239 -1.3232503 -1.8301152 -3.1133657 -3.6094651 1.6260787 -3.176187 3.6348994 5.1907496 -1.6787931 -0.5475446 1.6917624 1.6757632 -4.814336 -5.763547 1.4207488 3.489052 0.2219637 -0.5394285 -3.2182693 -0.12561388 3.8681931 -6.444426 0.39082602 -0.6086456 -2.7970243 3.3771107 0.14587995 2.0250816 -0.18669552 0.6071279 5.771466 2.9028988 -2.1826537 -5.7054405 -2.357322 5.4815717 -5.943773 8.71558 0.79308224 0.059726775 4.6163573 3.7923675 -1.8404111 -5.355799 3.9497826 6.199656 -0.14610098 4.4186287 -2.8799148 1.4685793 4.0738115 -3.3240836 0.9184629 0.36796442 0.8765435 6.6826386 -0.31531027 -5.0297093 5.9211025 -4.2865148 -0.3893495 3.7077842 -2.6870906 -4.2004833 -0.8303564 -1.8938919 -0.9940543 4.802897 0.5800562 -0.3835928 -3.6103234 -0.14303449 0.4315792 -7.1327014 1.7136569 2.0062246 -3.5751376 7.05052 4.490378 -3.983141 -3.131867 1.3750012 1.7217278 4.4588614 -0.19500805 0.704746 -0.3951503 4.5908203 3.5960705 -1.5461032 0.20781487 -0.14296159 3.3985896 -3.0792358 -3.4371958 1.9955254 0.17684555 -3.7683785 2.5600193 2.2171812 0.029839491 6.4258714 3.6176586 2.1203263 0.23074675 -1.1148593 -2.729028 2.9309978 -0.097158514 -0.040596876 0.10310531 1.3046582 -7.3114295 4.55012 4.419058 1.0843557 2.022801 -0.8780258 -0.9794973 3.2523463 4.5993648 -1.9841037 4.460423 1.9939841 1.8327681 4.4736776 2.9555323 -0.35329765 2.1635578 -3.0987725 -0.21324179 1.4457365 -8.109946 -2.3484082 -1.4351912 -4.8288627 -5.268 2.390187 -3.7042394 1.8539051 -0.3201853 2.6245756 6.872369 2.6663682 0.7368457 0.20999396 1.8570204 -0.8065515 1.9594542 0.19039856 -0.7089586 0.92309475 -6.6488895 -2.717563 1.4358265 -3.1975589 -1.2970777 5.971243 0.011363354 -3.3078794 -1.3975308 0.43661463 4.4759903 4.2692976 2.5339174 -2.6815052 1.2827151 2.43902 -4.12543 1.7088795 -3.9655814 0.12743431 -0.5688207 -3.7453797 0.74649644 -2.1528704 -3.4977074 -0.2354929 1.2997116 3.744624 4.898588 1.4883066 -2.906769 0.9831114 6.6166425 6.2787614 -5.4751844 2.51824 2.7168615 0.59985834 -2.9476368 -5.552127 -6.385319 -4.4162035 5.8397746 6.8038306 -5.2217393 1.3798542 0.7147527 3.7067878 1.8763351 4.8022876 -3.1340127 6.2040286 -2.252491 0.91484576 -4.5064297 0.27917486 1.8000383 1.672235 0.6543888	Dorzolamide hydrochloride is the hydrochloride salt of dorzolamide. It is used in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antihypertensive agent and an antiglaucoma drug. It is a hydrochloride and an organoammonium salt. It contains a dorzolamide.
5447130	0.91054267 4.644203 -1.676619 -2.6126611 0.43761945 -5.0817037 -5.7325573 3.2014616 -3.6176612 4.1836047 6.8767514 -5.949788 1.8168951 0.039616883 0.91864777 -3.5378768 0.22293785 -0.78436744 -6.848819 2.7933302 -3.0310235 -2.3827105 -1.019585 -3.956532 -2.229497 -1.0023832 0.33110827 3.1338212 -3.3076568 -4.1171546 -2.1979127 -1.2988085 1.8127619 2.7155592 1.145884 3.384058 -0.6844425 3.0631897 2.5850616 2.635149 -2.490072 -0.31022894 -2.20641 0.09662536 -1.7168627 0.3522228 3.504959 -3.0272663 -3.5131621 0.48063463 5.006934 -0.20407365 1.515065 3.4462457 0.9856858 -0.7115419 -1.4725577 -2.021584 -3.5686016 -0.7152147 1.9833357 -0.50407815 0.6050343 -0.87645406 -0.5824742 3.5427938 3.0741632 2.6244912 -0.6339128 0.42915642 2.7164173 -0.7393935 -2.377948 1.2978818 -2.4116528 -2.7914162 -3.31276 2.1588435 5.715679 3.4238458 -1.9681114 -5.857085 -2.753738 2.7242074 1.692639 -3.2803824 -1.6715275 0.8676958 3.4077716 0.54793835 -1.3694042 -0.64940196 -0.92639387 1.8103483 -1.9884741 -0.30960143 2.1340961 -3.8803277 -2.2760699 0.65715057 0.65064394 0.064155124 -3.0904427 -1.9610692 0.7429724 -0.32341453 1.553139 -3.1524758 2.931085 0.75504184 -5.1678486 0.17473891 -2.7317634 -0.029732862 2.8835876 -1.8288574 -1.7260106 -0.06544456 0.80161226 4.106199 2.6540296 -1.8411224 -2.1889634 -3.971578 3.9022799 -3.4086032 4.505887 4.8924394 -0.8106737 1.7563931 1.1075015 -2.8369951 -3.1802683 3.5745842 0.9837103 -0.1104168 -0.3051173 -5.3014207 3.997582 2.2631638 2.1264799 -2.103384 0.7884289 3.484672 6.886281 -2.8449564 -1.0091407 6.156889 -3.672891 -1.5772778 3.2777238 -2.0110986 -2.6243722 -1.3917181 0.64058506 0.16429172 2.2494643 1.2494407 1.0079093 -1.5140693 -3.8279583 -0.07905661 -2.0148885 -0.6040025 5.318824 -2.3232784 6.4491253 3.921824 -3.758444 -4.0958076 0.13653985 2.1888373 3.746203 -2.4497569 2.9589071 -0.6512078 6.502691 1.8024718 -2.7940552 -1.0018002 2.5108292 -1.2002772 -4.3333316 -1.7191222 0.7815982 1.8914006 -4.868473 0.50525767 1.0774401 0.19743788 5.9200735 1.8381703 -0.09122991 -0.97003716 -6.400619 0.81862444 3.3824332 -0.84107155 0.40111822 -1.046758 -3.4610443 -5.093601 1.2466295 3.4743545 0.19727357 -1.3285006 1.8725073 -0.9339123 4.2297306 2.8729136 -2.3676832 4.407297 1.49393 0.8616625 2.9797554 -0.1710298 -0.73996687 0.82918113 -0.9055098 -0.7046164 0.87233543 -2.7769873 -3.2835245 -1.8585553 -3.1698246 1.1755729 6.412925 -4.933118 -0.23218217 -2.1136053 -0.3741609 4.7183394 0.095769346 0.18780197 0.1204686 1.4725928 -2.2734592 0.2145376 0.607005 -0.9179645 3.1822329 -3.7429051 -2.9523308 0.11534548 0.2626502 -1.7443401 4.5975847 0.17323044 -2.8405685 3.9465778 1.4962361 3.8763301 3.860789 0.19670624 -3.7677884 0.040694803 3.8713496 -4.512589 0.46067873 -5.9135838 2.103048 -3.8415287 -1.1544371 1.0258702 -2.9266598 -0.65825254 -0.5173903 4.565585 2.7159617 2.4780087 -0.41179988 0.06436451 3.9472432 5.1212883 4.8626213 -2.8098483 3.9764524 2.9179132 1.6731912 0.31038016 -5.969753 -3.0590007 -2.6802888 1.8750868 3.5144157 -1.6581845 1.7464765 0.13030827 1.49184 0.052136958 4.662289 0.29288796 2.0586483 -1.9697499 4.511512 -0.75584453 0.70234936 1.3226787 2.3223386 1.9680439	Nitrofurazone is a semicarbazone resulting from the formal condensation of semicarbazide with 5-nitrofuraldehyde. A broad spectrum antibacterial drug, although with little activity against Pseudomonas species, it is used as a local application for burns, ulcers, wounds and skin infections. It has a role as an antibacterial drug. It is a semicarbazone and a nitrofuran antibiotic.
70698327	-2.5534747 4.2757998 -2.1244256 -6.691313 -2.946595 -8.53836 -3.2834535 3.4486287 -0.05686716 1.2374825 7.715448 -10.304651 0.48500457 9.411778 4.89249 -1.7717316 5.5031834 1.5538214 -13.30471 2.8178782 -3.4562845 -9.30852 0.34134036 -7.286515 1.3338902 -0.46027043 0.8980553 9.818782 -3.3591576 -5.36734 -1.5989623 -2.3566036 2.8089323 4.877697 2.2858374 6.2503405 -2.0855198 3.8590107 1.0426081 -0.5308134 -0.44580138 -1.7923281 -0.98812085 -9.740146 0.1927049 -0.5618006 7.0555873 -1.6812153 1.5152776 8.655452 7.1421456 0.086127505 3.5524004 6.9171705 -0.7478266 2.1243665 -5.9577436 -4.617728 -1.9663751 -2.4048593 -4.4204054 -3.4395854 -1.2826468 1.9758401 -3.4836438 0.19694251 4.7978716 4.075806 -2.9338512 7.364611 5.826878 1.1299376 -2.2681522 -0.7462675 -4.544233 -6.478403 -7.7822223 11.359045 10.89069 10.025782 -2.1199133 -5.340731 -0.9777787 1.8938102 2.6166103 -1.5530186 0.919773 -1.9393469 11.836294 -3.6430328 -1.3159188 -4.1422024 -1.582931 -0.029114038 0.71413314 4.065242 2.9941568 1.0553176 -5.2146363 1.3810499 1.6539247 -7.8298845 -10.501446 -4.2457156 4.5113235 -0.44157273 -2.3568041 -0.9727662 2.033201 -0.9627676 -5.1920896 -3.5453455 -3.7203634 -0.60807437 7.6566777 -3.7103179 0.107343525 -1.7673018 4.0415525 9.772348 6.9961033 0.4776309 -7.414762 -2.5185592 7.601014 -7.358439 7.6472306 7.818116 -3.7783937 2.3731127 5.6942196 0.3239401 -10.999295 -0.12755477 13.656325 6.5930037 -1.2126548 -3.110029 10.316242 9.228386 -6.7526236 -2.1390855 -4.6440063 6.7111897 11.373156 -10.746202 -4.3541903 2.0637028 -8.006568 1.7260175 8.917602 -3.0931594 -19.521511 4.442815 -1.9072042 1.1948352 9.606646 3.572461 -0.5046496 -7.5157137 -4.5729065 1.992304 -2.59381 -4.7437816 7.942159 -5.578777 11.961924 5.0684967 -3.3944747 -3.6629217 -0.81322575 3.3517275 6.115878 -3.345161 -0.9435315 -2.5330093 8.108266 3.8009887 -4.198326 1.631485 4.2262006 -3.591198 -10.578134 -3.3676133 2.8283398 -2.178058 -7.1157465 7.5997663 0.63510406 2.4397757 4.0331955 5.4081483 1.4986173 0.06621879 -9.035077 -2.0254006 5.9284134 -2.4485917 -1.269603 -1.1232371 0.37964803 -9.534537 3.538506 5.1675057 -0.6796909 -0.56110096 -0.9061306 -3.941577 5.5463142 1.693191 -0.31086433 9.479874 0.4686927 -0.6029748 4.129051 -0.8039294 -0.90195584 4.749015 2.6040888 -2.5577872 1.1501361 -5.146695 -5.159141 1.523223 -9.55031 -1.0069526 6.568275 -2.8523014 0.8843039 -5.639007 5.3920116 8.812487 2.2917442 -4.2074647 -1.9413522 -0.9821732 -0.72791165 0.21379237 1.3956921 -4.123184 -0.4129633 -7.19718 -6.722901 -1.0045925 3.9682348 -3.8623533 3.1360116 -0.37413052 -2.689302 0.9284774 4.4016724 6.5318975 3.1612134 1.0747976 -2.4416275 -3.401731 4.7148714 -6.321307 1.5598373 -6.031836 1.6515644 -10.348173 -4.4335527 3.7825468 -4.6944776 2.486127 3.150927 1.7001796 2.266394 1.812761 2.3653061 -1.8407191 1.1151106 13.2354355 11.18621 1.7737118 4.434218 2.6866453 2.5774908 -2.8643255 -12.642377 -5.565493 -5.1962023 5.52007 9.737293 -6.8243604 1.8407519 -0.26148668 10.304238 3.0550394 2.657971 1.994688 8.237888 -3.4511995 2.6822863 -8.862831 5.4946523 -1.1552392 4.4932804 6.9512744	Versicolorone(1-) is an organic anion that is the conjugate base of versicolorone, obtained by selective deprotonation of the 2-hydroxy group. It is a conjugate base of a versicolorone tricyclic form.
11954133	-1.6971189 3.5413413 -2.884652 -1.9709965 1.7174205 -5.0277786 -6.9621825 2.0269976 -1.0676247 -0.96297604 5.7630396 -5.0325546 -1.1222577 7.162884 4.043522 -0.4287841 4.4789495 0.31645006 -10.351474 3.7747862 -4.702651 -3.5173566 1.3650606 -4.1258216 1.9940195 -0.61848843 -1.7191238 6.257998 -0.42147005 -2.199891 -2.0748224 -2.2226548 5.944148 3.3341324 0.17748477 4.4956336 2.1652982 1.1829063 1.4492334 -1.2441115 -2.0034676 -0.955824 0.540925 -6.1596003 0.5006757 -1.6386647 7.088613 -4.883369 0.36650154 4.1081853 4.073062 0.8614037 4.597415 3.6351733 -0.73699546 2.46024 -5.792488 -4.429609 -4.7373157 -0.8039197 -0.57239395 0.1536111 -0.39308155 1.8716425 -1.0884348 1.4620459 0.48910815 3.4363313 -1.4457316 3.5105648 1.7418357 0.94395375 0.045764476 -0.50399137 -1.7883067 -2.295563 -2.1435487 7.153867 7.648256 6.626607 1.8510036 -3.6911955 0.5588197 -1.0189221 -1.1933578 -0.96087307 -0.38613775 -0.78236985 7.0075693 -1.4660342 0.09793092 -5.734579 -0.19314018 1.2010868 0.8802898 2.1300118 -1.7360754 1.7021998 -5.5187936 0.6530941 0.33632976 -4.0521874 -6.082969 -1.8880525 3.8508408 1.4133892 0.58803695 -1.8965628 2.2750845 -1.4066919 -3.1239731 -2.66131 -2.4757469 -1.6844702 5.5309224 -3.8998547 1.8645163 0.25546327 0.7777475 5.161872 2.821208 -2.0291877 -5.205205 -2.1433032 5.5655494 -3.729381 2.8099542 2.9927065 -2.3219063 1.0631233 2.6074963 0.15542445 -6.7496476 3.7298093 7.1840396 4.075648 -2.3429582 -4.7813845 1.3445615 5.15994 -0.61097884 -2.1019642 -0.26770142 3.521133 7.310182 -5.4412084 -1.072184 2.3947964 -6.0237484 -1.3474845 6.7368946 -3.1034684 -9.404918 1.8726381 -1.4723314 0.54968697 5.001238 -0.16511965 -2.6644773 -5.8948874 -0.079527885 -0.17669691 -2.7028887 -3.501926 5.6274033 -3.0737114 10.0768 3.771417 -3.0934446 -3.1718163 -1.6285498 1.2353618 6.098741 -2.8605585 2.422901 -2.2801213 2.8828287 -3.2895336 -3.7169683 1.3849974 4.979347 -0.6433297 -5.3292627 -2.774471 3.3031156 0.21885447 -6.2723517 3.1317933 -0.6616726 -0.21659602 6.4753647 -1.0401508 -1.0728263 -0.5998634 -6.032151 -1.9415147 2.902719 -3.0546656 -2.520223 -2.0740287 2.2597144 -8.4888315 2.1868477 1.9470525 0.26792613 0.27487522 -1.2734361 -1.8264666 4.7931952 0.25206524 -4.489077 6.373989 1.7044339 0.55721515 3.5704734 0.86489445 -1.7829686 2.0201418 -3.0274172 -2.231621 2.836196 -8.092023 -4.0962834 -2.9092486 -3.3469143 -0.82211787 6.1429005 -5.8827643 3.4965007 -3.8393157 4.791104 7.071174 3.3239505 0.10036144 -3.083083 -0.5081445 -0.493057 1.1657697 -1.5912559 0.9014708 0.58997405 -6.696275 -3.2719584 1.6767044 -0.34062296 -1.2926614 4.2446384 0.65953135 -4.393297 1.0559521 0.7103308 4.3108826 3.6869488 -1.9098132 -4.144294 -1.8158507 3.6382873 -2.9371128 2.1251245 -6.396548 0.13520263 -1.6727415 -3.2786615 4.6161942 -6.0607953 -1.2170835 -2.2659287 0.45096555 1.3490664 4.5541534 4.463022 -3.7657294 0.32658622 8.432407 8.94512 -3.6651638 3.2216587 5.8787665 -0.66289127 -0.58230674 -8.248048 -6.1685605 -4.14148 5.7243986 1.8262606 -1.6076128 3.22694 -0.72244036 4.433161 -0.6765948 0.7593443 2.596019 4.0667305 -3.4377997 3.5265172 -0.87974936 2.2513266 1.8372003 0.7452023 1.9378816	9-hydroxy-3,4-dichlorodibenzofuran is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 1 and chloro groups at positions 6 and 7. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.
5094	0.55897474 5.702625 -0.58851695 -3.2351933 0.7672286 -5.183419 -5.7373147 3.84314 0.7504677 2.415448 4.379292 -5.2178216 0.26712537 2.5023794 -0.0874172 -2.9523146 0.04407902 0.08467902 -5.9536567 2.8221374 -3.0692508 -1.5609684 -2.215862 -3.0482562 -3.610647 -0.93970084 -0.28556186 3.336606 -2.7113585 -3.996531 -0.27250403 -1.5227826 1.0801357 2.4225588 1.890876 1.8756987 0.5839011 2.6817174 1.1432012 1.2038878 -2.446103 0.96600735 -1.1175083 -1.039253 -3.3323524 0.3527342 2.9289901 -1.4361054 -0.910318 -0.10781305 4.4746337 -1.9476746 1.8421623 2.6635122 0.6646035 -1.7726121 1.1830512 -2.679088 -4.792875 -1.9051223 0.5942919 -1.1931496 0.5152845 1.0110997 -0.8964769 2.4940495 1.8092456 2.2804654 -0.1886266 2.2734487 0.5754944 -0.7262382 -2.5881329 0.15333736 -2.7251356 -1.7167736 -2.7954302 2.601633 4.955862 3.2438962 -1.3751698 -3.6456459 -1.6598469 2.132941 1.2781675 -1.0448401 0.69888663 2.0538287 3.974399 -1.1534339 -3.3278255 -0.6556372 0.670052 0.8952993 -1.966841 1.2513003 2.550447 -1.9935231 -0.8482702 0.7502625 0.70193315 -0.2765674 -2.1235466 -0.521081 -1.6710161 -1.3836383 2.6992443 -2.7585166 0.1658853 2.2095811 -2.5195062 -0.5493634 -2.7773738 -1.1976371 3.789979 -1.4304202 -0.7185597 1.2340689 2.422042 3.0274463 3.024889 -1.6789716 -4.1082783 -1.9194881 2.952109 -3.3461425 6.348517 3.7852437 1.0117186 1.9559287 2.0031471 -2.0799668 -3.9387052 4.1818414 3.89352 2.5425146 1.468862 -2.1944351 5.8282 3.320007 1.7345376 -0.7837292 -1.0818408 2.2107542 5.878365 -4.245912 -1.4358634 6.620774 -3.5881011 0.20394859 4.2671056 -1.0677698 -4.7507873 -1.8617315 -0.7102848 0.43952835 3.5934563 3.1418524 2.8884323 -2.142883 -4.21649 0.40006357 -5.084234 -1.3080527 1.6486543 -4.9521303 7.6909866 3.395521 -4.1815543 -1.9436513 1.7842777 1.1720744 5.486948 -1.5545769 2.6724682 -2.002248 4.667987 3.1009192 -1.7961936 -0.35165128 1.5606112 -1.0407883 -2.7797697 -2.6748965 2.0106487 -0.7003044 -3.2683794 3.44892 -0.099206075 0.48929697 6.6286445 2.9086895 -0.45886233 -1.2297924 -3.89785 -0.71525395 0.029512301 -1.1552517 0.032132667 0.31195492 -1.5958866 -3.9273663 0.77105635 3.0199451 -0.7714759 1.1501676 2.5018978 -0.57245463 3.9800944 4.303059 -0.57591033 2.7351716 1.4999174 3.6802156 0.98413706 1.2145494 -0.14847438 1.1754568 -0.66869706 0.6365597 1.4903315 -4.8396683 -3.9506748 -0.8417941 -4.146742 -0.4270193 4.986878 -4.5007977 -0.6697707 -3.2459998 -0.744387 4.55296 -0.46561235 -1.3197091 1.2498921 2.2022507 0.90443325 0.4360887 1.4214656 1.1455969 2.1338139 -2.9963222 -3.2595398 0.3072793 1.8564289 -1.752599 4.4702344 1.4290688 -2.0206513 0.6961036 1.974451 2.9566405 3.42385 -1.6542331 -3.5282488 0.26422822 2.8286095 -4.921455 0.7189206 -4.5780883 1.4825913 -2.745118 -1.8205503 0.7123378 -0.85694027 -0.31176478 -1.8748498 3.3664527 1.3725035 2.3574333 0.6512947 0.36061263 4.3597198 4.863883 6.203782 -2.1760547 2.7647421 -0.9321736 -0.36479518 -0.6907883 -3.1960092 -1.3890159 -2.4107106 0.97158384 3.1295557 -1.5846167 1.7411414 -1.025789 -0.1787355 -1.359073 4.9912825 1.2775526 3.0293336 -3.0888636 4.035197 -2.6449275 0.29978424 1.4684503 0.67983353 2.138908	Ronidazole is a carbamate ester that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl and (carbamoyloxy)methyl groups, respectively. An antiprotozoal agent, it is used in veterinary medicine for the treatment of histomoniasis and swine dysentery. It has a role as an antiprotozoal drug and an antiparasitic agent. It is a member of imidazoles, a carbamate ester and a C-nitro compound.
443451	6.086524 6.617295 -0.66410047 -2.3291085 -5.6713524 -6.290044 -2.6608 -2.0024648 2.151954 6.8561597 5.759025 -5.3410196 -2.6679132 7.6165733 0.5459158 0.94961965 14.740474 -2.4575653 -8.63405 6.182712 -3.465672 -10.163089 -7.3572187 -0.81418204 -6.8526754 1.268584 0.46514 11.438922 -0.11829066 -3.6111498 1.5087491 1.6231112 -0.55360925 7.4919634 9.692234 -1.0211484 -1.7520212 5.4063134 -2.2468016 1.4192297 -7.761005 4.1516476 11.988805 -2.6736379 -2.631266 -2.1482441 0.6348586 -0.6291758 -3.9397967 3.136869 7.198502 -3.2063756 3.141887 2.7407804 3.0290396 10.648278 -0.5644896 8.485414 -0.9148511 -0.8205418 7.353855 -6.7213764 -3.1501172 12.8039 -4.9158516 -2.0328095 4.1764216 3.9865718 3.24938 -2.9343827 -3.3717818 2.74062 -8.356564 -2.4511998 3.3885465 -4.9022946 -1.9610417 9.120512 4.240294 5.3557677 -4.4363127 -3.2706182 -2.2070656 8.38294 4.0319815 -6.6556726 2.151454 -2.801125 8.713717 -2.365455 3.6171565 -0.84891355 -5.3933835 4.389571 -3.8390872 3.6095629 1.0272053 1.614493 -5.8495846 -2.8668602 5.33577 -8.783214 -8.165397 0.4449828 5.5051517 5.1690626 -7.3731155 -6.4666257 -4.0216875 8.515567 -5.774644 4.3189387 4.9677014 -0.15434161 7.1900334 -7.1218605 -0.7739421 -1.3363718 7.255915 6.40831 1.1816549 2.9648514 -4.5082545 -3.5283036 7.8462 -8.623558 8.285762 2.922355 -4.0695357 6.5761113 -0.44012356 1.8870562 -11.211441 2.9421196 11.937329 3.713645 3.9701896 3.0642588 11.7892065 6.8290424 -4.6521997 -1.4746048 1.5322503 4.486439 3.6626973 -7.022132 -7.6141 6.8099093 -4.6771665 0.25220898 -4.4221797 0.19811313 -6.0568414 3.308989 6.1848946 -0.11537571 6.9516606 4.977304 6.422534 -4.061353 -7.3438077 1.0891016 -4.2093863 -2.0102103 -10.858117 -2.078231 13.531741 3.0567224 -5.6800513 -4.470391 -1.0186503 4.609663 3.2990284 -0.80319995 -2.4508674 -3.237681 2.0867743 6.926585 -1.8216822 3.4002995 -3.099104 2.8017626 -7.2179656 0.92341006 5.2817636 -0.15248963 -5.776459 -0.005003944 4.380642 1.3437928 9.718573 4.9168844 4.8259974 -6.0441284 1.3762147 2.0635023 8.511993 -0.14080274 3.0528724 2.8815846 1.119005 2.3257425 4.582408 9.017063 2.114806 1.6616017 5.5319314 0.2815046 3.636293 6.7730165 1.7935162 0.29573846 -5.0946956 -6.722331 5.4345646 2.1325607 -1.9166977 -5.3643346 3.1623724 3.0199344 4.3313756 -3.064238 -4.6922693 1.6553537 -2.2250035 -7.539673 -3.9388437 2.434105 -0.71937567 6.501842 -0.07822621 1.189714 2.2315652 -2.3648932 1.157094 5.0675163 3.3821814 0.28838378 -3.7512918 -8.76689 -3.3163617 -0.96128976 -6.035457 2.2308834 -5.274207 -4.597774 -0.82557964 4.599225 -3.9230525 -5.345754 3.7763097 1.5406039 -4.4362736 3.0622833 1.7555754 9.002764 6.386759 -5.624723 1.8540422 0.07623497 -8.162473 -0.7975295 -3.7609253 -1.3566012 -5.391535 -4.924839 4.2907147 -1.1790481 5.770732 -3.5363262 -1.5102128 1.105846 -1.8073893 8.814518 5.7477775 0.054575473 -3.218488 1.0482259 -3.4767742 -4.430265 -10.526431 -3.5456486 -0.23329979 -0.6235074 -1.6047559 -6.55413 -9.776246 -1.3038894 8.272009 2.0579062 6.4445553 -5.772266 13.487411 3.94099 -3.8872547 -12.925309 2.1922278 -5.263242 4.1902695 7.825018	Gibberellin A14 is a C20-gibberellin, initially identified in Gibberella fujikuroi. It differs from gibberellin A12 in the presence of a beta-OH at C-2 (gibbane numbering). It is a dicarboxylic acid, a C20-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A14(2-).
2214	-2.2397366 1.360111 -1.0100186 -1.8482195 -0.76230353 -4.650926 -2.810413 0.33436167 -0.83943903 1.3552288 4.458386 -4.1301417 0.87977433 4.862084 3.3944392 -0.41510305 2.2506964 0.0060392767 -5.9092326 2.7737713 -0.88229084 -2.2849476 0.69638693 -3.515686 0.34623224 -0.9389135 -0.3074097 5.2788315 -1.0885618 -1.9058831 0.43826318 -1.3850996 2.1378095 2.4237487 0.05945652 2.7096634 0.5907948 1.4062488 0.95085466 -0.33476248 -0.48728463 2.7049005 -0.5114083 -3.890714 0.9071256 -2.5851822 3.6172347 -2.421546 0.4604684 3.4005017 3.898943 -1.2374032 1.8410499 2.337543 0.34718952 0.48345932 -2.7123883 -2.4711573 -1.9696802 -0.82839394 -0.95164084 -0.93864113 -1.1052506 1.8944321 -1.3397486 -0.58556235 1.0228689 -0.014081694 -0.059304416 2.4061527 1.551165 0.3474966 -1.400946 1.2205518 -1.3181423 -1.9099276 -4.343966 3.5892594 3.7591672 3.759594 -0.16474083 -2.6648076 -0.5845765 0.032402 0.8972076 -1.5077277 -0.8340907 -2.1432652 4.624873 -0.82513016 -1.5235149 -2.3028743 0.6657809 1.3087667 1.4268647 1.1437925 1.8375312 -0.07256152 -2.2229311 -1.1973858 -0.06611935 -3.5431118 -3.4782932 -1.7727911 1.328644 1.2291367 -0.6927893 -3.9214747 1.1213762 0.70301396 -1.4512309 -1.6297879 -3.0285587 -0.78162885 3.8317842 -1.8037905 2.0457673 0.94401187 0.44225347 2.695981 1.2580492 -0.18081532 -1.1620982 -0.49580738 3.4907622 -3.959233 3.2848673 2.912254 -1.7609944 1.7336754 1.9855896 1.2930806 -5.352833 1.0964913 4.1447144 2.5686643 -1.3104889 -0.8909526 3.1470735 4.0143313 -2.3944902 -1.0306439 -1.657729 1.6843259 4.735457 -5.22462 -0.90004987 0.37376362 -2.969424 1.4721304 3.2489169 -1.6428006 -7.1116996 1.9521163 -0.28577203 1.2356222 3.0334637 0.18747754 1.3499384 -3.8759046 -2.8934097 -0.10413066 -0.630407 -1.9286165 4.0123315 -2.0674353 4.9897466 3.421388 -3.1905947 -1.7425377 1.0042552 1.1864846 2.7863736 0.31150177 1.0920098 -1.397174 2.8276625 2.522356 -2.8422272 -0.11386198 2.9897616 -0.55245125 -4.2470036 -1.1744481 1.8880355 -0.9381521 -4.19405 2.0412576 -0.43700504 0.99534565 2.3810852 -0.876224 1.2213509 -0.52407527 -2.635459 -0.31473827 2.8334737 -1.2524667 0.053845942 -0.50273657 0.2131425 -3.4896362 1.0332301 2.3349009 -0.21820039 0.1332066 0.20344192 -0.31151533 2.9654849 2.0516725 -1.2767005 2.970256 0.47484148 -0.9820305 2.4678342 0.70332855 -1.0918958 2.1477017 0.5747728 -1.086036 2.1415198 -2.470366 -3.717529 -0.022474557 -3.3675222 0.16053466 3.270611 -0.087775275 0.14481479 -1.5248607 1.9428985 4.9296117 -0.47655553 -2.2916865 -0.76597786 1.0399675 -1.7937675 -0.06034854 -0.5539089 -1.3782657 0.26367375 -0.8478999 -1.1742771 -0.12539074 -0.51216084 -1.5628144 1.8813374 0.3530223 -1.6662384 1.033548 0.60523504 2.8217173 2.1729376 0.13356256 -2.2320368 -0.25338483 0.30741745 -1.9037914 0.78227484 -2.4374619 -0.9182973 -2.9972625 -2.7712653 1.6802461 -3.3309064 0.57838106 -1.1636882 1.2709415 0.3286504 1.5440881 0.9590234 -2.1330724 0.887462 4.8757353 4.065685 -2.3420563 1.5194199 3.0030928 1.2732744 0.29243413 -5.384916 -2.2354894 -2.7890072 2.832722 2.5610392 -2.4837816 2.6719706 0.19649123 2.9292347 -0.27545068 1.5182397 0.9891937 3.6747189 -1.6915412 0.7442957 -2.7807944 0.6829033 -0.9683039 1.6861264 3.3499055	Apocynin is an aromatic ketone that is 1-phenylethanone substituted by a hydroxy group at position 4 and a methoxy group at position 3. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, an EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor and a plant metabolite. It is a member of acetophenones, a methyl ketone and an aromatic ketone.
11072889	5.12524 16.51321 5.5430346 -11.605801 2.2769372 -20.152122 -4.7813745 8.591293 -3.4841945 9.064013 12.709667 -15.064273 -0.44112793 0.8054321 -0.012065992 -6.4395685 4.791017 7.7666507 -29.264168 5.9842925 -10.828805 -11.867742 -3.118459 -22.125235 -11.422366 12.903299 2.1039286 19.25956 -9.254464 -12.535753 1.771056 -8.606888 -2.0597804 14.067899 24.369343 9.97702 -7.478899 26.483881 -1.5294973 11.115172 -9.165306 -13.288137 -4.626622 -7.088828 -20.581976 1.6435388 -3.1312704 8.86047 -3.41876 19.368113 18.737036 6.500497 15.312188 9.729814 16.427164 -12.62759 -0.5547674 2.2676125 -3.131008 -7.7351246 0.3630465 -22.474012 2.980488 25.927435 5.287638 2.222783 2.0437822 -0.36406428 8.4785185 -9.179249 1.7777462 0.5887058 -14.940905 12.038499 -2.9289696 0.25496274 -12.354001 17.888992 4.1773896 5.1395965 -13.975546 -6.5757527 -1.1177983 14.449456 4.6082196 -0.8225204 10.744186 6.814056 24.811462 -14.6031 4.2678685 7.7583303 11.751719 -1.4945251 -1.4219332 -3.2031176 10.266496 0.05185952 11.026576 9.081607 14.650148 7.7860703 -15.937715 -2.2933776 -11.708809 9.164578 3.0827384 2.1157782 7.7214503 18.039974 -12.318426 9.076031 -13.957671 -4.1919723 7.9977784 -2.8781667 -7.9967656 10.201179 16.523685 18.245453 26.03024 5.308239 -15.201798 -2.6451058 11.461915 -36.368534 22.073511 25.371994 -5.7244544 19.38124 19.713251 -9.274515 -13.091927 14.212603 25.672647 -3.2264943 11.15247 2.7098267 30.025974 9.419893 -13.322392 1.5490997 2.0467985 8.852628 29.484695 -29.865349 -11.460541 26.835037 -21.435768 3.2448277 10.62317 1.9773843 -19.808584 5.730269 -8.431425 9.362159 19.089201 23.44336 35.829914 -6.6535993 -27.186317 6.625515 -14.252669 -12.04812 16.03539 -0.72714525 24.348717 19.69862 -14.843295 11.875054 12.557604 21.280506 1.4254761 2.3929715 -4.5994134 0.231816 29.435694 13.031284 -19.514225 -18.134512 -3.1433215 3.2980797 -13.035916 2.1525812 13.584788 5.1580224 -0.60980344 -3.2157054 9.584288 12.759766 7.023238 26.541662 -0.11755991 -0.124455556 0.5177578 7.136111 6.46327 12.136952 7.376091 3.7988043 -10.908601 -1.5217339 9.60097 11.209112 7.420814 -9.998393 0.84725994 -0.10999143 3.1832533 7.0585003 -6.4885345 -0.60963 6.065501 -16.290493 -1.2112954 1.0962181 -10.194808 -3.6461818 20.556458 -9.033868 -8.346447 9.676479 -10.634435 13.3544655 -32.635002 -0.69480634 -14.667862 1.4168762 -7.922668 11.673678 5.333967 6.2431607 -7.9419746 -8.261554 0.8870989 1.8499821 27.484806 -1.9687335 -14.742817 -3.938683 -4.3221226 -4.5408163 4.4537773 -5.304788 9.6417055 6.3460855 1.6833642 -6.316742 -6.60893 13.829269 13.098575 -0.24475695 -5.1863446 5.1516104 8.292904 -0.55594033 11.202842 -19.906487 -14.825742 -4.291408 1.0331912 -11.787628 -0.5062721 -7.952021 12.198788 -1.208703 6.331956 -8.737857 16.952696 -7.1800375 -9.062202 -4.337872 3.5427697 2.4574888 9.160818 29.4751 -7.8547854 -12.451153 16.471016 -4.326218 -6.5621743 -2.2109857 -7.123801 -3.5093846 19.233604 4.676466 1.8092707 -9.524601 15.096685 10.953364 14.634109 0.04891096 19.286856 -2.455928 9.107272 -17.011227 6.5968566 -1.7672992 10.271241 10.1243515	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as 9Z,12Z-octadecadienoyl (linoleoyl). It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol (16:0/18:2). It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol(1-).
222284	6.7881947 5.2301245 -2.3010502 -4.951005 -5.571811 -7.9493194 -7.0556746 -1.6000837 -0.34011522 9.411026 7.1351266 -10.227872 -1.0021244 12.054252 1.9429448 0.82632947 7.6122723 -4.4092484 -9.171127 6.9609056 -11.190119 -8.91805 -9.79404 -3.7413096 -11.248923 3.645941 1.4644235 18.336815 -1.891149 -7.141774 2.0953484 1.3006974 -3.967909 7.687029 13.764653 0.78153586 -3.3229258 4.5950046 -8.007034 2.0088422 -5.1076775 0.14416659 10.863988 -1.0802733 -2.9196012 -5.0059576 4.1216817 -1.409876 -1.5466752 8.254715 6.8345437 -3.642491 6.0644445 -1.2263747 3.3021765 5.837278 3.5563188 6.735042 -1.7158778 -1.3912828 5.2042108 -11.153157 -1.7153867 13.851972 -3.468052 -1.9579495 3.8228374 5.0539517 2.077369 -4.2839494 -6.121574 4.8364697 -7.590944 -1.9121623 4.0658336 -6.1746244 -3.3133192 10.742961 3.9706051 5.649212 -4.081455 0.35490966 -1.2605517 10.334443 4.305287 -9.214158 6.4432483 -4.688693 16.686745 -5.8696876 3.9922433 -2.5619075 -3.344576 1.6565081 -2.6780462 8.142355 -2.9016838 3.1484573 -4.989369 -0.069127895 1.0044593 -8.839456 -9.209182 0.74640614 4.981102 4.2805567 -9.553192 -6.4273643 -7.1883802 9.248914 -10.058659 -0.022823468 2.0840268 -0.0912031 6.1457458 -6.166112 -0.3283411 1.7001089 6.9468546 9.818092 5.462493 4.463543 -4.068907 -0.9355981 7.8084764 -12.999822 11.795609 7.485275 -5.755026 7.9772167 8.490037 0.62159294 -10.9653225 2.1466417 8.17749 1.4527215 5.0796523 5.311254 10.840086 5.733183 -8.923515 1.2012718 0.255558 6.007355 1.0623728 -8.718152 -5.8480825 4.868512 -5.6197405 1.2806492 -5.2503357 -4.4763727 -8.656939 4.4625864 5.4709263 -4.3850794 5.500811 5.9655495 7.348971 -3.6533225 -7.3332067 2.2875261 -7.013012 -7.4435306 -11.676605 -2.1967907 8.295042 2.5140676 -5.000526 -2.3396 -2.1733606 7.2432766 -0.08176976 3.406138 -4.25795 -4.641933 1.3221518 11.808009 -5.9650607 -2.814238 -1.5083295 7.9129114 -7.178227 0.048921503 8.036673 1.1664748 -1.6845384 1.0028735 4.3482666 6.918933 7.455837 9.669123 4.874549 -8.059344 3.3320105 0.9687172 7.4972715 1.7573164 3.1603894 3.912378 5.1442647 0.3236621 8.288023 8.910913 4.933799 5.5642653 3.3985524 -0.97834694 2.5584102 5.8046594 0.27839962 -3.583677 -6.3791013 -6.1325192 0.751678 4.8084416 1.184923 -3.7272255 -1.1301574 -0.32267106 4.4803042 -7.249266 -4.6759276 0.5619695 -2.254849 -7.1771812 -5.297548 1.8114609 -2.115428 8.737709 -0.18384178 -0.45441848 4.4606395 -3.1935856 5.7677603 3.027225 5.5774155 0.7783945 0.03496664 -8.623545 -7.71083 -0.39796287 -1.3768711 1.5345196 -4.50981 1.0814874 -1.7721651 4.000379 -3.606243 -6.102088 3.812839 1.8413666 -1.9895418 4.2728457 -0.4292556 7.205786 6.4904976 -3.113823 0.40428954 4.0612555 -6.0673122 2.7994382 -6.066347 0.64058954 -4.020041 -2.0887494 2.9443414 -2.8362186 6.5986624 -1.6230197 -1.790255 -4.5217257 -5.7701 6.22409 9.7367115 -2.6987848 -0.48776352 -1.3350205 -0.39490473 -8.177313 -10.931359 -2.215083 0.4382382 3.32438 3.7329829 -7.1887684 -12.638567 -1.7648975 10.788882 4.4736547 4.354949 0.72750825 13.622317 -3.605491 -5.6390166 -14.169216 -0.031346485 -2.9383168 0.7083004 5.3002024	Sitosterol is a member of the class of phytosterols that is stigmast-5-ene substituted by a beta-hydroxy group at position 3. It has a role as a sterol methyltransferase inhibitor, an anticholesteremic drug, an antioxidant, a plant metabolite and a mouse metabolite. It is a 3beta-sterol, a stigmastane sterol, a 3beta-hydroxy-Delta(5)-steroid and a member of phytosterols. It derives from a hydride of a stigmastane.
6963957	-1.1349751 3.9587595 -0.7569381 -0.891622 -2.3860605 -6.238931 -9.206957 -4.75289 0.010378733 0.766926 10.065984 -8.145989 0.72076917 17.586706 7.701839 1.8607578 7.4065447 1.4610765 -9.7031145 9.563074 -1.2390622 -1.6113212 0.3941938 -6.588033 -2.0226545 0.09421879 -3.41822 13.580575 -1.7441767 -0.2914224 5.1024213 -1.0013163 4.5703316 6.0562615 2.5412316 1.8722267 -0.40855888 3.5825992 0.34689188 -5.771022 -0.92566633 2.6613977 -0.76318425 -8.471506 7.8969917 -10.121529 7.6934123 -9.58638 4.3060603 4.6852775 6.0572357 -6.284284 5.0484214 3.4813156 0.64211076 4.46228 -4.251096 -1.404997 -4.861774 -2.2097921 -4.8054695 -2.5561175 -7.264731 8.382043 2.3884134 -6.0553317 0.11651595 0.15408576 -0.052615613 4.252508 1.581997 0.058589444 -0.5171113 -0.028670087 0.2741691 -3.5941973 -9.926649 14.227331 10.717479 10.330078 -1.2542282 -3.555164 -2.1493008 2.347142 2.319295 -4.131495 -4.300054 -8.359982 15.946922 -4.3348284 -2.1248646 -4.0921173 -0.38607615 -0.4791075 2.9967837 4.5833864 0.6535377 1.5260658 -0.3214407 -0.83334386 1.2820462 -12.112601 -8.172698 -2.906594 3.424104 5.6340547 -1.3859437 -10.736349 1.4191942 3.7265747 -3.7322319 -2.247015 -3.360742 -0.15537909 9.898643 -4.061478 0.43723983 0.42910138 3.9098167 4.080459 6.432515 1.6575727 -1.6210492 0.7722875 10.817948 -12.420635 9.681778 3.549394 -6.2843294 4.812659 2.759438 1.4859278 -11.212309 1.8290961 11.110064 6.6755886 1.2602046 0.9355942 2.954295 9.498054 -7.980896 -0.99669635 -3.6803844 1.5053802 5.8156953 -7.6356897 -3.3648632 -0.16561711 -5.221543 5.0688314 4.4059453 -2.998711 -14.094061 3.5009866 -1.9683174 3.4571645 6.2625723 -0.9429095 2.5627048 -7.2792363 -6.905396 1.1409564 -4.0035186 -2.6102948 7.7847652 -4.9067874 7.9005227 8.060614 -2.8301125 -2.4841685 1.4896103 3.1263025 3.7237916 -1.3570541 2.1514266 -1.7626824 1.280967 6.196835 -5.5930123 2.0345736 3.3517456 2.0134249 -6.2350664 -5.3238487 5.4424596 -4.7051554 -7.084146 4.803321 0.740626 3.9536479 0.71050143 -1.0885777 3.0983977 -0.43327615 -5.152248 -1.3292089 3.3176212 -5.4306655 1.8877704 0.6373217 7.4809895 -4.454941 5.31495 3.0184004 2.165988 1.7617851 -3.3231988 0.40065274 2.0210233 4.6295934 -4.166241 4.8892207 0.18536817 -2.407679 4.687245 1.5824934 1.1844025 4.105085 -0.7720369 -0.8786978 8.230707 -9.286899 -4.511306 -0.71592456 -5.8850994 -5.530018 7.21484 -4.2036 2.1228857 -3.714352 5.230664 9.488684 2.8479419 -4.3447967 0.49183056 2.7172785 -2.5706904 2.0452807 -1.6136646 -1.6150568 -0.52772784 -6.848898 -3.9015198 -0.8481424 -1.80144 -1.8580441 4.772429 0.92434156 -2.3866746 -1.2400558 -2.4197557 6.18824 9.088882 -0.48893327 -2.5063732 -1.4319277 1.985928 -6.962514 2.6267273 -5.0421915 -3.907651 -3.7698057 -5.9582086 2.95214 -8.403286 -1.0421842 -3.5102408 0.4096348 1.5742624 5.737457 2.366569 -6.7106447 0.48818773 11.810923 11.272908 -6.526059 4.2360744 4.442288 1.0045424 -3.841569 -14.408319 -7.71714 -11.918841 7.6579514 7.6151915 -6.452923 5.1075583 -0.62685364 7.110806 -0.37692547 0.21449198 1.6898994 11.130153 -4.003127 2.6399531 -5.845355 -0.7836927 -3.6907852 2.1614664 8.5148945	(S)-glaucine(1+) is an organic cation that is the conjugate acid of (R)-glaucine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-glaucine.
49867926	-5.359549 9.799932 -5.108443 -8.697276 4.3465576 -13.194885 -13.749637 5.5492992 -6.83252 4.7054024 16.385109 -14.4447 2.693069 17.445179 10.932112 -5.773237 3.70147 0.694576 -19.876133 11.435902 -9.853949 -4.743581 0.9580698 -12.857212 -1.5801831 -1.6143236 -0.23716411 14.335992 -5.960036 -8.659347 1.0332942 -0.98328596 5.888248 11.836996 -1.2189894 12.079499 2.7905374 6.142162 2.88199 -2.9322565 -1.8389968 8.900208 0.18499419 -7.931857 -1.505773 -9.372661 16.604168 -10.177023 -0.58438027 11.033783 12.773437 -0.17596161 8.368895 7.651772 -1.1235381 -0.96817786 -6.0449367 -6.306586 -10.935105 -2.2154284 -0.20315813 0.40103662 -2.3107128 2.4914095 -4.5854993 0.06640422 0.79709244 1.2582874 -0.97843295 6.077662 3.1354382 1.5608315 -5.9845953 3.0317793 -7.034666 0.15738304 -13.710413 13.159053 14.174323 16.118029 1.905818 -9.068471 1.2154679 1.8681701 -2.454382 -2.1562898 -3.7496228 -4.1176786 16.965755 -4.5658207 -6.7747326 -11.672211 -1.5104864 4.496139 6.036515 3.674744 6.326427 -3.1042151 -9.848259 2.7966282 -7.388733 -9.373886 -12.285315 -3.6098826 6.0197835 2.0354168 -0.62066275 -14.868172 3.498634 8.167314 -12.343652 -6.975186 -9.803069 -5.2825875 12.108759 -6.8978634 8.97694 5.668612 0.034987394 13.079959 7.525508 -4.82873 -8.574633 -5.298957 19.419834 -12.506329 17.10716 8.995607 -4.041 4.8967834 10.895551 1.7486715 -16.038763 6.562639 12.679452 6.0135117 -4.323972 -9.288629 5.1699586 13.025287 -6.335331 -4.7843404 -3.7819269 6.193182 18.318281 -13.122651 -6.1170135 4.3496065 -13.421546 3.0195806 17.89719 -8.19395 -20.861834 4.002293 -2.7410898 -0.8034761 7.2751307 -1.0546291 3.797559 -15.835809 -4.479055 -3.6388927 -11.473575 -3.1979945 15.04489 -9.172545 17.16734 10.253193 -8.205156 -6.9088683 2.4153588 -4.6034484 12.724151 -2.86157 8.352079 -7.009193 9.223724 3.8341417 -9.618326 0.6934263 13.766559 1.9691443 -6.8116407 -1.4329015 9.027368 1.6717292 -13.10513 7.3736873 -2.7071016 1.4443654 14.217043 -6.57434 -0.29572922 -4.7374115 -9.094614 -6.7248745 3.614147 -3.4674573 0.40784532 -4.3267674 3.1757824 -18.039854 4.393709 6.76724 -0.83692175 5.517335 -1.2451956 -1.8395336 14.095187 8.148454 -6.837683 15.942683 4.312114 6.4584618 10.739136 5.686692 -4.7682104 9.444971 -3.3894315 -4.859687 6.9528913 -18.504236 -17.624352 -4.149265 -13.066112 0.82690364 17.287405 -6.375635 3.9128356 -5.7380357 0.3354973 21.402962 1.28038 -9.838496 -4.65854 3.7930443 -3.2327282 1.6770593 3.1231728 -1.4833138 3.6369295 -8.897755 -5.5405383 -2.3860712 -3.5350218 -3.2028415 11.086975 -1.6006008 -7.6014066 5.1929293 0.5500892 11.676422 15.158921 -1.3449495 -13.1424 -0.16781792 6.005208 -6.897582 3.0223484 -13.054092 -3.205983 -7.1430364 -10.188681 11.231631 -13.030339 -0.22865841 -6.3126965 5.542688 -0.21881554 9.35088 4.061624 -4.3757024 4.704494 15.677346 22.266779 -12.912532 8.568774 9.564775 6.648302 0.07868998 -16.119593 -14.606493 -9.397575 16.788393 11.077508 -5.966904 10.97825 -2.6593764 9.786159 -5.5372076 5.164674 0.1847118 14.230824 -7.7115717 2.6953344 -9.082637 0.2961496 3.2428396 0.93580055 8.87499	XL765 is a sulfonamide obtained by formal condensation of the sulfonic acid group of 4-[(3-methoxy-4-methylbenzoyl)amino]benzenesulfonic acid with the primary aromatic amino group of N-(3,5-dimethoxyphenyl)quinoxaline-2,3-diamine. A dual PI3K/mTOR inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, an antineoplastic agent and a mTOR inhibitor. It is a sulfonamide, a quinoxaline derivative, an aromatic amine, a member of benzamides and an aromatic ether.
91972227	10.56353 10.702334 5.095312 -22.16288 9.591207 -12.415831 -9.370873 21.03078 -19.345184 12.246455 15.446646 -34.46787 0.044780135 -10.25314 -9.23086 -10.716799 -9.349911 19.658117 -27.91011 -4.8439956 -21.03052 -14.157315 -3.8096194 -46.584778 -8.739548 36.306263 1.5902424 30.681631 -18.098385 -17.290464 5.7766676 -17.429502 -3.6219604 18.108166 22.827538 14.883261 -24.350237 49.330112 -12.281221 24.572466 -11.14495 -34.94554 0.7544583 -3.8413613 -32.58859 -1.9455398 -11.076712 10.516681 -1.5698183 22.613565 21.575418 10.337549 19.495779 17.7469 17.391338 -25.141031 6.40158 -2.8637714 1.8800194 -8.59992 -7.064473 -37.4797 2.030228 44.35313 25.330893 -3.3119411 -4.3294425 -3.0974169 10.117242 -11.624549 -3.4142776 -8.0016575 -13.99309 19.968498 -3.8140285 -1.1179876 -0.9703501 19.632778 4.043914 2.9849427 -24.520992 -7.4647303 2.5209334 24.067776 7.297192 -2.4855316 15.422535 8.907109 41.433525 -22.17327 12.242287 25.646473 20.484945 -8.714827 0.5858835 -2.3757803 0.8969366 -0.9607497 17.470251 26.687605 18.755728 17.359232 -19.562408 -1.1324402 -26.200817 20.432762 5.0925627 6.2502303 12.862602 35.856155 -15.4157295 20.498941 -25.195305 -4.278856 9.93869 -6.1751633 -0.87908804 12.131796 23.170376 34.214733 39.726597 16.462612 -29.113007 -1.8168288 11.904509 -50.082447 24.190863 36.270027 4.539844 19.794546 41.102848 -26.245237 -14.008561 14.0802555 23.350616 -8.83309 22.997166 12.549675 44.055363 -5.609267 -25.184877 3.9149082 3.5806067 18.5028 35.64556 -45.5757 -17.17787 37.588154 -25.574451 5.6770773 9.906144 0.49293315 -22.392124 6.289211 -19.17633 12.424347 23.202702 34.154396 48.723732 0.30272645 -34.250614 7.847738 -22.018175 -27.78685 24.01351 4.9428387 18.521973 33.14641 -14.695309 25.95842 11.089907 29.128216 -6.9041176 2.0437324 -9.952346 -4.148799 41.934032 19.787918 -43.94548 -46.736923 4.3517966 7.038345 -15.46252 4.1369324 26.554564 13.820364 -4.2538743 0.19669251 22.249859 33.77613 6.9598002 43.81643 -12.91346 -1.7252729 -4.5322003 7.8040714 -1.8068218 25.762987 19.646988 6.129722 -24.039824 -3.7606783 13.025147 11.998344 8.347936 -30.78735 2.559708 2.0224178 -2.0665972 1.4552135 -12.473084 -5.4374647 19.147896 -33.410583 0.9985284 -4.4455853 -26.476332 -7.4667416 26.340527 -15.812443 -9.601124 14.872454 -18.2187 15.65423 -62.341766 4.1815586 -19.49742 -1.8236697 -24.422766 28.422014 -1.5588584 4.2374525 -20.338905 -12.400352 0.9556385 0.75353265 39.582867 3.1932771 -12.179472 5.9785576 -5.3178396 -15.210804 9.112024 -6.6266456 11.773732 12.636831 9.97457 -8.7358265 -12.506827 23.772598 21.518366 -3.3945155 -7.002278 13.534378 4.011157 -7.4870896 20.408493 -30.654308 -27.683037 -14.666212 3.6788132 -20.078915 -1.728821 -14.35301 16.547438 -0.1897106 0.44517803 -27.997723 28.323633 -10.877551 -21.239954 -14.808812 1.4687157 5.9699745 3.9066145 35.280483 -14.349977 -19.140636 22.719889 -18.033617 -18.3397 -9.76326 -12.010656 -10.647177 30.433353 9.117538 2.7452397 -2.4030282 24.462383 20.54321 25.364847 6.189398 22.426186 -0.045167588 10.448886 -27.356304 22.465792 -4.9545317 15.795972 20.706997	(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate is a C78 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoic acid.
70698312	-8.511854 20.248806 11.98955 -1.9656342 2.3321688 -57.629246 6.9125786 -1.0710323 34.836864 13.0124235 -0.8703271 -14.390006 -27.089582 17.046116 14.902562 -8.860844 15.1377325 -25.836416 -68.282036 32.83739 -16.559166 -43.810497 -32.973995 -15.075238 -25.77542 6.272456 8.509806 17.874657 4.337673 -17.97823 7.002527 -5.787641 9.100716 25.687656 48.37775 0.7991055 -14.955335 30.073257 7.8127046 0.62647426 -31.497677 12.4692335 -5.423675 3.5062578 -9.242488 0.14059614 -2.7112079 21.033514 -3.4797094 61.089233 21.34585 -9.173699 29.50381 5.478959 44.94946 -0.058696948 -11.011601 28.622728 -10.902519 -7.0631433 13.32501 -21.226543 3.4714944 15.792812 -18.48646 0.29156768 13.577475 11.197527 -1.9775208 -21.700342 2.5241141 13.6551 -30.512669 12.635619 -0.27581134 -19.046417 -50.055252 32.267002 -2.6148067 6.914992 -27.953262 -21.420202 -16.21258 8.601649 16.729843 -7.0702443 26.423653 8.383162 23.837027 -9.869385 -3.8145015 -0.1899917 -0.79645073 11.429973 -5.7147703 -14.431638 25.80828 8.242912 -0.14165388 -10.61907 28.346231 -1.9485592 -40.3758 -1.9386718 25.524153 11.655357 -4.027414 3.5906215 5.413322 15.5843115 -21.60748 17.987734 10.614251 -5.763205 42.381485 -27.702976 -12.701503 15.711156 29.873487 23.831486 27.198153 9.944279 -33.383366 -10.712765 20.08378 -56.90158 47.67119 23.792055 -35.435833 24.191254 0.36277133 13.182178 -36.769123 48.933178 61.436672 12.96276 14.713613 -10.020612 46.48821 39.84793 -23.84744 -0.6601537 10.755776 13.659192 64.8197 -23.765053 -22.291414 47.968513 -36.879444 6.372823 25.455114 12.270905 -28.248407 12.017732 0.4879374 16.747107 53.356686 29.95182 58.255276 -12.475509 -54.395657 2.253067 -26.4044 -2.1259806 17.786657 -8.122669 80.98397 22.797783 -32.633926 0.24097848 23.174294 32.31349 24.804516 -7.0663476 -9.416319 1.1715826 39.711864 37.969505 -9.573632 -6.548322 -30.637808 6.943423 -28.564335 1.2358012 3.68721 -10.201838 8.385935 -23.669292 10.299577 -2.69301 19.91488 15.332871 7.4633074 19.374815 2.357988 21.63804 5.335359 3.1390371 6.4632497 7.178006 1.5809793 -5.2775254 15.821257 39.369205 15.178452 -3.4161844 -6.270944 1.7620796 -1.7498643 23.420984 5.8977137 -8.0554285 -21.84864 -11.648094 -14.919805 25.015175 -7.4673166 0.093332835 14.871319 -17.285685 -6.475319 -1.2674394 -3.0540743 28.000221 -12.346003 -27.392265 -28.340712 9.957275 12.574255 15.334158 -0.3563919 7.2955475 7.1697984 3.7107837 -6.43181 4.7386665 31.403986 -2.6495533 -40.834164 -18.11246 -8.558434 -3.4194953 -0.8248183 -8.232819 24.302826 6.871588 4.762131 -20.994137 -8.103347 -5.3781457 10.1522 9.944874 -18.152834 16.107286 18.35102 24.322306 0.35054332 -42.807228 -18.82888 10.342795 -19.977665 -19.651285 7.5464334 -4.274927 6.2136893 -12.499348 20.50867 17.166191 29.75198 -7.126992 3.055397 2.165686 4.5015583 3.3160486 44.485996 41.0072 -5.0961723 -19.983929 22.017412 19.478981 0.9700944 -7.922605 6.989424 0.9464568 29.113256 -26.469982 -16.587843 -11.079946 35.344402 9.6978 16.142582 -17.866678 50.825 -4.623022 13.633743 -44.08782 -7.889393 -10.618401 24.873865 11.767229	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino heptasaccharide consisting of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues linked (1->4), (1->2), (1->6), (1->4) and (1->4), with an alpha-D-mannose linked (1->3) to the beta-D-mannose residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
11282394	-2.8425808 4.5512357 0.74917394 -4.851094 1.0932434 -15.245539 -2.2103248 2.806505 3.8381188 2.9936562 5.555874 -10.339913 -1.2504864 11.7303 8.456024 -0.22803538 8.214069 -1.5685445 -20.03021 7.9451323 -5.341151 -12.768168 -2.4158945 -9.702097 -0.47083017 1.2815 2.8184218 11.038957 -2.486703 -3.4639382 0.0038508512 -3.2182107 5.600107 7.8542495 7.2395153 3.4938393 -0.5273593 6.1442523 1.702946 -0.7982079 -7.3105454 0.39599034 -0.6889353 -6.401804 -1.1809719 -1.0396436 6.9342513 -0.26431406 1.5878772 16.97946 7.5785017 0.24820632 6.529795 3.9275239 3.2885103 2.6260488 -9.43037 -0.29515982 -2.9672985 -2.6443295 -2.0806568 -7.041828 -0.64650506 3.9016309 -2.3788247 -2.5268605 3.0117981 4.094418 -2.2106645 2.078864 4.730036 0.8093333 -4.071348 2.6306233 -2.6453834 -8.130355 -11.67991 12.931395 7.1258492 7.0826592 -1.4248909 -7.778288 -3.0328052 0.17117316 2.9290264 -2.1468875 3.1831377 -1.1400646 11.764248 -4.3194404 -0.6373877 -4.4881697 -0.442713 1.3987476 1.954766 0.70745015 5.1328983 2.9441478 -6.3723464 -1.4894575 5.8660126 -6.924397 -13.684544 -2.559958 8.124061 2.558904 -1.3029526 -1.3079033 3.3009744 -2.0235431 -6.926525 0.41535717 -1.0295727 -1.0429711 11.891095 -8.474985 0.71060455 -0.2963547 5.2594757 10.73017 8.013157 1.4708623 -11.01678 -3.8103755 8.625042 -13.111695 9.981679 8.850097 -8.980902 5.1676264 2.9882643 2.6944191 -12.272734 4.153403 18.017607 7.207965 0.028174907 -4.360461 12.808754 11.165707 -7.2999244 -1.4138914 0.35755932 5.955565 17.657036 -10.915333 -5.314919 6.5210476 -12.345867 3.249526 11.883373 -1.4419754 -18.420122 3.8801048 -4.5382032 5.6832533 14.57974 5.954779 6.4262195 -8.802879 -11.074679 1.8430365 -2.8161275 -5.0838532 9.51769 -4.7984977 22.442112 6.9969068 -5.7698345 -4.8466783 1.4635984 6.8747826 9.870846 -2.6776419 -0.1821392 -0.14981437 9.084553 5.623214 -6.0561047 2.794212 1.5033987 -3.0339587 -13.8985615 -3.3052573 5.188279 -4.359771 -2.997812 -0.583982 0.030200781 3.2033944 8.03873 3.9168212 1.2161943 2.5252209 -8.026302 3.7963724 4.5118985 -1.1194696 -0.11428171 -1.4401854 1.0555855 -8.835358 5.12248 7.763524 -0.4280179 -3.282076 -1.5281258 -1.2596989 5.47672 5.6512375 -0.2773246 5.4094186 -2.761129 -3.4639874 0.97166556 2.3656304 -3.7091494 3.9298239 3.1280966 -6.918898 1.5893438 -6.576713 -5.447826 4.557905 -9.259142 -5.3682837 1.3451259 -0.9472519 1.6816869 -3.7929487 6.1635284 7.8177423 1.5155765 -0.46428514 -4.919961 0.9010057 3.2536469 0.77786624 -4.5255246 -5.2392406 -1.0603466 -6.211093 -5.4285436 -0.65814614 7.056979 -0.7348446 1.3217578 -2.8347273 -1.9440871 1.8046181 3.9826603 8.459718 -1.3559151 4.277047 -0.4186014 1.9328816 2.616965 -13.244657 -2.02764 -3.217136 -2.3776002 -8.925477 -2.918613 2.7561371 -5.5187883 -0.30076498 4.186282 3.0796432 5.3185573 3.9330122 2.907523 -1.6419239 0.61100626 10.531385 12.8723955 4.366579 3.5872564 2.1895032 4.724467 1.4834859 -8.155811 -6.3515625 -3.9239588 3.3528497 10.587734 -8.822568 0.97423637 -2.3773274 11.513946 2.9644134 2.8509073 -1.3972453 12.338082 -1.0748162 2.9497921 -10.512358 4.5416512 -5.136233 6.7609415 5.168184	Aspalathin is a member of the class of dihydrochalcones that is the 2-C-beta-D-glucopyranide of phloroglucinol and which is substituted at position 4 by a 3-(3,4-dihydroxyphenyl)propanoyl group. A metabolite of red bush, Aspalathus linearis (and present in the herbal tea made from the leaves), aspalathin exhibits significant hypoglycemic activity. It has a role as a hypoglycemic agent, an EC 1.17.3.2 (xanthine oxidase) inhibitor, an antioxidant and a plant metabolite. It is a C-glycosyl compound, a catechol, a member of dihydrochalcones, a polyphenol and a polyketide.
71627152	0.07813122 8.88042 0.47098422 -13.336608 -0.4953238 -15.068429 -3.5279412 6.945436 -9.5400915 4.2105036 8.363511 -15.787437 -0.0046833456 -6.5322003 -4.029135 -8.343408 -1.6471586 -0.054587662 -16.785154 4.507742 -13.305966 -10.208877 -1.5912603 -14.210593 -6.250106 5.7893653 7.1914883 10.535156 -7.5057683 -12.119718 2.2132158 -9.278084 -3.364218 12.602705 9.641804 9.268125 -6.3028564 12.278732 -1.9714136 15.08662 -5.0964255 -5.2296844 -3.9816308 -2.4818819 -17.519863 -0.65638614 -1.4284575 5.677116 -3.827097 13.170797 10.842645 6.8721128 4.580612 7.1894593 7.6848197 -3.853544 7.72859 1.3240135 -1.2250316 -6.454203 0.57204425 -11.675832 10.151128 10.728852 -4.0505676 5.9191685 8.74243 4.4611926 1.2371181 -0.66045284 1.1356337 7.1427526 -13.450298 2.9689395 -6.509374 0.1544191 -6.110946 2.507353 2.877341 11.802427 -14.616642 -7.118319 -5.7258673 12.682907 9.126907 -7.1151505 2.8907151 6.792171 14.15772 -1.3562417 -1.2852868 4.073915 -0.48514116 5.9739423 -1.3028216 3.93573 1.130471 -0.70956826 -2.9157147 5.8131375 7.7444606 4.0139556 -7.826191 -6.4965773 -3.7256472 -3.303757 -4.574427 2.8691733 -0.45230198 11.768423 -10.982661 -3.4100435 -13.2195635 1.84656 4.4359665 -3.2879217 1.804676 9.860554 5.875759 11.703864 9.770749 1.4018784 -9.172964 -1.5867212 5.3842106 -15.241779 17.139215 18.970844 -0.82920873 5.2956986 19.20367 -2.3712378 -10.208698 11.360621 9.242211 -7.320401 -2.0758638 1.2556055 22.695263 -1.0879774 -6.4032254 -5.569239 0.4543735 9.879484 16.034998 -19.2638 -3.6770494 11.522988 -10.786123 -1.0046632 3.0565028 -0.5838741 -10.477495 4.770629 -2.3455648 0.359743 11.095835 10.029443 16.81933 -5.211887 -15.609604 1.7347243 -5.302849 -12.498668 6.996132 -6.308347 15.833048 8.501848 -7.7794247 4.598093 -2.92523 14.5954485 2.7399185 2.3615813 -3.046832 -4.2779236 19.548174 14.9514 -17.592878 -24.127836 5.975446 -1.4156525 -8.671323 5.639581 10.03212 5.0557594 -5.6302624 2.9246845 10.464186 12.988652 11.932927 16.65316 1.1594596 -5.5443215 -2.9286933 2.0979838 6.369499 8.133496 5.56673 -0.74104625 -9.077972 -3.9988158 4.200264 7.7361307 0.46953166 -6.2644925 6.0373693 5.324043 6.5975933 5.840063 1.9734696 -0.9215104 4.3850317 -5.249993 1.8253707 3.72934 -11.024437 -1.9503355 8.594945 -1.7039062 -1.3895516 7.242933 -7.055098 5.9004536 -20.626762 4.1280575 -6.648137 2.2010243 -13.81708 11.723627 0.09636123 3.957042 -12.807334 -6.103566 7.024375 3.4917095 12.465429 -1.5443494 -4.4505415 -0.34485894 2.9126027 1.7319956 3.0365398 -4.16188 6.7601404 -0.8687614 -0.9333271 -1.3834658 -7.5177336 7.1597986 13.158537 2.414283 -2.473187 8.088791 -2.700512 -0.2096062 12.02447 -6.1560516 -0.7195699 -2.2452939 3.7425056 -11.15671 -1.3127167 -2.5879037 6.0164 3.6782782 3.979775 2.193497 13.430939 -6.2957773 -4.9436965 -2.9949794 1.0027844 4.919997 8.545448 4.867472 -3.4006257 -2.4808161 2.441803 -3.9960308 -9.511028 1.542705 -1.5349671 2.5742793 13.449024 2.558711 1.0507553 1.881549 6.9528055 -1.5071735 15.8615265 -1.083054 9.349401 -7.666214 -1.9167962 -14.902639 2.5702074 1.0497527 6.6050797 7.3979816	Fellutamide C is a dicarboxylic acid diamide isolated from the fungus Metulocladosporiella and has been shown to exhibit antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is an aldehyde, a diol, a secondary alcohol and a dicarboxylic acid diamide.
71627163	2.1384945 13.428357 -8.866643 -5.6442666 -11.71177 -1.2813519 -7.503556 6.510311 -0.5496936 0.30990043 4.8172593 -10.993565 12.023615 27.137733 0.25684622 -9.405226 14.0891075 2.3616912 -18.160007 4.7586 -5.7629404 -7.2664967 -2.0179386 -15.111314 -7.4072113 -2.5437896 4.2472224 14.432483 -9.682751 -7.677212 -7.6584377 -3.5867772 5.8548145 11.883152 9.758855 13.218076 1.9925511 8.973767 -2.429637 5.3651013 4.8662343 -6.881741 0.5691347 -15.105499 -6.562969 -1.1803831 3.802578 -2.1556683 1.1179613 0.20757717 13.250389 -3.2813714 7.662986 17.381506 0.441374 -1.6100998 -0.29910314 -10.660583 -4.0337977 1.2676572 -1.0570272 -0.20950045 -7.11832 9.900269 -2.6738894 4.4149237 0.29885 10.678849 5.412463 -7.3609443 12.593187 7.7164035 -14.594329 -11.414636 -5.872745 -4.6465516 -14.634618 14.102985 19.994822 19.794891 2.3872745 -12.341244 6.650284 11.917232 -0.62795395 0.69317603 -0.78165 1.4486779 8.081812 -9.467005 -11.90831 6.1218414 7.035012 0.9748411 -7.9186635 8.44261 3.7796118 0.6438817 -6.026924 2.9933398 4.465903 -17.264885 -16.973736 -8.094897 -0.25362292 1.6423146 7.618105 -8.244352 3.807287 1.3288363 -3.252984 -3.0260189 -17.420511 -7.9971304 2.5290694 -3.1323216 4.1686254 -5.8257704 5.4240775 14.647389 12.9949875 -5.329069 -11.824502 -8.981303 10.645064 -17.888231 15.322604 -1.2529409 2.0091681 8.563027 13.58977 -13.149226 -17.194838 -2.2085814 21.145174 1.8322723 3.6843765 -2.2334158 19.794554 17.59116 -6.16745 -7.0231066 -4.3971424 13.349548 13.869881 -10.051067 -3.246818 8.141695 -10.480097 1.3696806 1.8648895 -0.9096999 -39.30303 3.132679 1.0961846 -8.922832 9.555451 10.54958 7.3678117 -13.962223 -6.6937304 12.161363 -7.8637705 -7.5010676 10.414975 -5.9792504 5.483362 12.335974 -0.32399052 0.17477968 -7.07771 4.2852087 6.3179607 -5.7797837 2.6845841 -4.114841 11.541309 4.7721753 6.212064 6.516495 10.193459 -4.7144504 -6.033679 -8.482652 9.520549 -15.239771 -22.031578 10.969803 7.0369005 1.7780159 19.964228 14.900697 -0.3580324 -5.3741164 -8.936491 3.184955 8.482908 -7.2665586 2.8350816 -2.0804338 -5.8663573 -10.400322 6.9210196 6.4108415 -6.310955 0.80255604 2.7346318 -12.541211 12.691269 1.933113 2.4118023 17.653307 9.930784 -0.8941137 15.115637 -6.0004177 3.0313344 0.33065435 4.1321616 0.4070211 0.930784 -7.203708 -11.701808 2.8869483 -23.015404 -2.9415536 11.408459 -11.670809 0.6952665 -11.140878 1.1399156 10.51073 6.8074665 -14.283113 4.5413995 -4.8441076 8.407388 -3.7186759 5.9135823 -1.4103434 7.663099 -9.72266 -5.733553 -7.9506807 -0.6539449 -4.570368 6.0753164 5.263254 -1.2154155 5.4832983 11.391121 7.191926 -0.5106033 2.45811 -2.2883425 0.03393863 15.786043 -9.634996 -0.9242146 -15.003407 3.5477688 -11.675088 -12.64452 -0.3707673 -17.29873 10.413147 5.5186367 0.15402256 2.3095875 2.8889196 -3.1962118 2.090033 10.607289 15.687479 -1.718694 -5.811821 9.052758 15.641984 1.0737202 -12.178054 -22.501747 -4.4956145 -13.88757 4.413924 7.9080977 -5.804426 -1.6460736 0.57720906 12.815636 -4.2539077 4.005842 4.628722 13.985037 -3.3916194 2.5246167 -4.240974 5.3648114 3.4743607 1.2086543 6.5142384	15-oxo-beta-bilirubin(2-) is a linear tetrapyrrole anion obtained by deprotonation of both the carboxy groups of 15-oxo-beta-bilirubin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a 15-oxo-beta-bilirubin.
5460062	-1.0814643 3.0302227 -1.2301259 -4.2618976 1.3227711 -4.739429 -4.5629487 1.8848474 -1.8010904 -1.0393605 3.876899 -2.8035257 0.2666613 -0.49580628 0.32046846 -0.9900242 1.392333 -0.26806745 -7.175056 3.5438893 -5.104154 -4.9542065 0.14491172 -5.2159963 1.0236192 1.1666417 0.79855627 3.9816906 -0.30990273 -5.0667048 -2.6794975 -4.468288 4.1554627 4.5943203 -0.21062021 5.2551737 1.2994986 3.7861073 1.2638208 2.7893167 -3.7826757 -1.1712441 1.3954877 -3.4443498 -2.2227297 -0.695984 3.896154 -3.880009 -2.199236 3.077708 5.0623956 1.4849467 5.3646855 3.4961538 2.2576473 1.8788661 -1.3430941 -1.7552831 -3.4403558 -0.73980385 1.4071417 0.93623817 0.855925 1.7575552 -1.9083995 2.4797373 2.3283148 2.3592157 -0.35123795 1.4913598 2.5806434 4.2641687 -2.2989109 -1.2825477 -3.3775706 -0.927379 -1.909257 1.5660619 4.615884 4.8355975 -0.17466417 -4.633758 -1.8439535 0.26141107 0.96897584 -1.3644853 -1.9666033 2.182843 3.949125 -0.043546468 -1.001539 -1.7621183 -0.3800319 4.129459 -0.1030014 2.4719977 -0.33148646 0.30703056 -5.0620832 0.472804 1.984378 -1.4771988 -4.7543063 -2.4984057 -0.34442878 -0.63428265 -1.2348311 -2.698771 0.6513715 2.8820524 -3.030252 -3.5782619 -3.3611155 -1.3361274 2.2545884 -1.7482835 2.9493833 2.1066291 -1.2721094 3.1550055 3.130594 -4.952511 -2.757719 -2.31339 3.3761191 -2.9611814 4.238084 3.7423635 -0.015438408 1.1291729 3.3176792 -1.5380692 -5.6190276 4.771898 4.4591737 2.4431417 -1.3372623 -2.577428 5.4397473 2.1804826 0.90758586 -1.0929974 -0.10995263 1.6721535 5.3788257 -7.451776 -2.0863533 3.376384 -3.699998 -0.037779473 4.1836705 -1.9207444 -4.89258 -0.018125048 0.56683326 -0.59350723 5.401326 -0.4819176 0.022494696 -3.7448416 -3.011027 -0.49672005 -3.8327284 -2.7747405 2.2557738 -5.272746 7.591524 3.6271887 -4.5649276 -0.84443444 -1.8541514 0.38346857 4.906937 -1.1456518 2.755546 -3.1164122 3.583542 -0.35338095 -3.1754801 -1.6165652 5.1358433 0.38258392 -3.6729069 0.34664857 3.6468816 1.3321103 -5.740429 2.8329237 -1.2348518 1.1824219 7.233406 1.7400666 -0.0926679 -1.2263682 -4.740397 -1.6197302 3.057253 -0.26149896 -0.64249545 -2.7372108 -1.0624462 -5.8111687 2.6622345 2.3751142 -1.0895603 -0.11309755 0.0450827 0.084357165 2.8348901 1.0782772 -3.1713367 4.138359 2.2637675 0.25225645 4.5574183 0.07747544 -4.773417 -1.9028016 -1.2635423 0.7252355 3.3890169 -2.8147588 -5.517887 0.2214326 -3.5997772 0.6199155 3.3004677 -3.5230258 -0.29128015 -2.0863597 1.9333819 5.0005593 -0.56661695 -1.7734785 -0.7833049 1.0812773 2.0023851 -0.079473466 -1.7832936 2.1916203 1.7513715 -3.072681 -1.6069044 1.184563 -0.49394143 -2.0433507 3.6619267 1.1331459 -4.178796 0.11345571 3.3304977 3.7966805 1.5578567 -1.4563212 -4.0971026 -1.7769198 5.038487 -0.59566414 1.3861271 -4.9272513 0.76263046 -2.4582713 -0.9350097 2.4727862 -3.9108002 -0.41346198 -1.2792007 1.1144593 2.2903833 0.36541048 0.67676455 -1.3523203 3.5839736 6.7712917 6.2191668 -3.8615375 0.94150805 3.0332782 -2.2158618 0.18273783 -6.939919 -2.922937 -1.5847412 2.3122609 2.3357108 0.52978295 3.2132847 -1.3112558 2.4638941 -2.7454238 5.1968603 1.3559692 2.6103249 -3.6285348 2.4067643 -2.1459553 1.74102 2.4577231 1.7358744 2.380722	N-(3,4-dichlorophenyl)malonamate is a monocarboxylic acid anion that is the conjugate base of N-(3,4-dichlorophenyl)malonamic acid arising from deprotonation of the carboxy group. It derives from a malonamate. It is a conjugate base of a N-(3,4-dichlorophenyl)malonamic acid.
129626678	6.418122 9.442073 1.6485772 -7.4383636 -2.083068 -9.294153 -5.781834 3.8085694 -9.251592 6.952043 11.612426 -8.411304 4.2024684 3.8939304 1.8381525 -5.939488 4.4227047 4.128476 -13.554268 5.02569 -5.506674 -5.715685 -2.643224 -10.348095 -6.319264 6.0727124 6.4212418 13.091596 -6.393668 -7.3526025 -2.4453838 -5.2561903 -3.903494 6.176747 13.277467 7.7221484 -0.19194022 6.863693 -0.69082147 6.2058067 0.64142424 -7.2619267 0.12927148 -0.006558612 -8.364001 3.6413887 -1.394699 0.943225 -3.1011431 1.9118756 7.7664824 5.3719983 4.9449 5.780781 1.7451644 -3.890851 -1.1228335 0.7074187 1.7491941 -4.7751765 0.8301018 -8.660812 -0.6187457 9.456257 2.9039814 0.07120239 2.831516 -0.22116613 5.2735286 -9.282852 6.7262707 -0.14976424 -7.325243 1.623157 -3.0888088 2.0967155 -6.738536 7.3698444 2.0831916 4.9367585 -5.153695 -1.0854073 1.3862076 9.910304 1.9243784 -2.7428596 -2.9003286 0.4400394 9.361925 -4.3442383 3.2681506 3.2337713 6.0946665 -1.8145051 -1.8786966 2.0947363 -1.184916 -0.24514355 -0.38508523 2.9229589 5.122632 0.95714927 -6.243138 -3.5243316 -5.975713 6.3743653 -3.4099336 1.5312387 3.8324182 7.451821 -6.9454207 -0.6999451 -11.221645 -4.3602357 -0.39215407 0.6224458 -6.52928 6.0014863 6.113365 9.845973 13.825601 -0.020250905 1.4761144 1.5446067 6.962108 -16.841866 9.267964 11.553647 -4.777268 6.695353 9.724686 -5.201408 -4.4214826 2.4872167 7.522103 -6.3295527 1.7682407 0.775928 13.108112 2.2925136 -3.1116476 0.87855184 4.3524294 6.653661 9.352686 -13.986061 -3.8789253 7.4438515 -5.069614 -1.049644 -1.305631 -1.6262841 -9.377076 2.944021 -0.10662216 -0.609909 -0.046590008 9.435071 13.06759 -0.9786749 -10.746316 7.657004 0.20320475 -6.1408 8.07319 -0.524589 4.277517 9.404712 -3.478094 5.106243 -1.0452212 10.960732 -2.4730847 3.1841936 -3.128836 2.7933426 13.586724 4.756533 -6.258719 -7.849677 3.906234 1.9789257 -8.996048 -0.7236271 6.0996666 3.9055738 -6.1091146 -1.5450242 4.386174 7.564368 4.7672296 12.500187 1.3680677 -3.8863416 2.4170198 6.634595 7.352996 3.296581 6.4294386 0.9139399 0.27215326 1.9772637 2.0684404 0.5141485 4.091064 -4.541621 1.3247632 -5.351297 4.9961157 -1.9938622 -1.8073994 2.1534932 5.628432 -8.164755 3.5692222 -3.5473819 -0.6463848 -6.7135677 5.8474956 -3.3679538 -2.2897828 7.700293 -4.1906023 4.3034577 -14.7354145 2.9853208 -7.5632057 0.8928822 -4.3216276 6.4433355 4.136887 2.6609073 -0.036219962 -4.9013686 4.601041 -3.2285972 7.330404 -4.8768034 -7.0562572 -8.312466 -2.7821722 -1.7749473 1.3469675 -5.3972774 1.8855575 5.7237186 -3.4214382 -0.62956727 -4.5420012 7.777996 8.25998 2.9594562 -0.34264803 2.8406167 2.5228012 -5.269857 9.639664 -0.89291424 -8.406569 -4.3840523 5.7417736 -6.3981485 -2.4050953 -3.6935613 3.4589305 4.5758305 9.05429 -2.5951078 8.457098 -2.9600658 -4.561197 -2.1511168 1.6691236 2.7817097 1.131167 10.800627 0.75615185 2.804482 5.4418583 -4.6492248 -8.009795 5.635321 -4.7772803 2.0848303 8.707552 5.548819 0.47526863 -2.127824 7.959126 5.5910707 7.2195477 3.4795527 5.090948 -2.074137 0.6162801 -3.0445564 0.3894324 2.4443955 4.8460927 2.486993	(5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate is an hydroperoxy(hydroxy)icosatetraenoate that is the conjugate base of (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid; major species at pH 7.3. It is a conjugate base of a (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid.
70698258	7.7347717 3.3402174 0.6485517 -4.33367 -10.556763 -7.273978 -1.9423844 0.000659287 4.070022 12.071971 9.579405 -9.00427 -1.447387 11.714404 2.3953695 -0.37121618 17.788458 -3.4459896 -13.755408 4.657482 -6.653059 -14.798484 -8.6616535 -3.84524 -12.9142885 2.1211786 2.2779524 21.71716 -3.240199 -8.246613 2.5195622 1.8467011 -1.8326656 10.328018 15.041121 0.5694476 -1.085646 7.7486653 -6.1732492 2.952996 -7.1835065 4.414102 14.792527 -5.9317627 -6.1634865 -2.430044 2.2624648 0.5157915 -3.2074292 6.3627725 8.357006 -6.46574 5.662334 1.5344872 4.776254 11.7955475 -0.7184683 9.605348 -1.4229103 -3.360309 10.761064 -13.082422 -0.80881333 20.787766 -5.558242 -3.905914 6.456585 3.7727385 5.6697216 -5.3991475 -7.068075 2.7620776 -14.319852 1.1370367 4.8733754 -3.9560013 -4.2287545 13.496561 4.945877 6.179052 -6.57345 -1.9560723 -0.8588216 12.018576 3.9252264 -9.274406 5.5841823 -3.4968598 16.41026 -3.4562228 5.099503 -2.4544628 -3.9595912 3.725523 -2.6413715 8.000869 2.7080288 4.771073 -5.457248 -2.49259 4.2455125 -8.190844 -7.830997 1.2300906 4.172599 7.9153137 -10.391509 -8.266132 -3.1569803 14.830594 -11.099525 4.7608924 0.6868844 -3.771561 8.855978 -5.8620157 -1.1698197 0.20527965 8.250511 12.034105 3.92597 5.4987745 -5.4364414 -3.155351 8.313958 -16.769432 13.80582 8.054674 -4.905117 12.971576 3.4196384 0.737694 -14.925469 4.7767515 12.421278 3.25034 4.905054 5.609938 16.941511 7.678329 -11.043364 -0.65086865 2.7060752 6.7291536 6.4769254 -15.0362835 -10.788898 8.511201 -6.404623 0.10616195 -6.597221 -3.581852 -10.88271 6.5257196 6.8377795 0.24734019 5.8865695 8.747221 13.907154 -3.620465 -9.07176 2.9198143 -8.152402 -6.6705484 -15.442712 0.5759392 16.473583 7.7197084 -10.7095785 -4.2481227 4.556998 12.054535 -0.22823003 3.217589 -4.020954 -5.429772 5.2592936 14.56834 -7.744223 -1.0693073 -2.611905 3.1548827 -10.66182 1.9571532 6.5885572 1.6252717 -5.000963 2.210637 4.435531 3.8261383 9.598301 8.406974 6.6637425 -8.351419 8.448458 4.6310625 10.369015 -0.8254324 3.7934132 5.4370966 0.51984644 4.3285685 7.5037804 12.139706 3.5094354 3.8210988 8.496752 -1.3161752 5.0966396 6.849274 3.2615068 -3.6236477 -9.460234 -9.7412615 3.3141246 3.8939102 -1.2091917 -3.5142262 5.8399277 5.202637 5.3566947 -4.9238477 -7.9139543 1.694657 -5.0534477 -11.505181 -6.970421 6.6977296 1.4998196 10.294527 1.9843538 2.9183526 1.8155916 -2.777226 2.8631454 5.0284777 6.466406 -0.45822817 -5.513221 -12.986868 -5.6811204 2.420683 -5.265507 1.9259164 -5.334458 -1.1628821 -2.191705 4.825034 -6.9564104 -6.576245 4.9157195 3.9671576 -2.88987 4.1717243 -1.063627 9.681512 3.904339 -6.0626593 1.4862123 2.8494754 -8.389909 1.6065211 -5.573357 -0.5207338 -2.4908206 -5.173463 3.9237328 -1.9573667 8.467075 -5.0181503 -0.3497482 -3.178453 -3.0028183 12.262816 10.882654 -0.004811406 -6.020031 1.8453416 -3.1587627 -6.0878043 -14.7913265 -3.2193017 -4.476069 -0.48934177 1.8599846 -8.273271 -13.178794 -2.1208596 12.515414 6.3579054 11.104977 -3.2952607 20.229479 1.5251787 -7.1834354 -20.234978 0.44883266 -1.4941335 6.872271 7.3955145	Combretic acid A is a pentacyclic triterpenoid that is 9beta,19-cyclolanostan-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a hydroxy monocarboxylic acid, an acetate ester and a pentacyclic triterpenoid. It derives from a hydride of a cycloartane.
25244014	1.8490164 12.207979 2.1998382 -3.6138945 4.0423803 -16.812708 -5.358121 7.77609 7.2058434 5.283053 6.902274 -12.013383 -4.2769294 8.296819 3.3060646 -2.90645 1.5933367 -2.3990562 -21.205427 7.8022423 -9.69649 -8.659533 -12.690664 -4.8479023 -8.558836 1.5404847 -2.4311795 6.576291 -0.46849674 -9.4910965 2.9234395 0.47934046 2.4475045 4.7901793 12.888544 0.4866472 -0.603899 8.940061 4.089142 -2.2564063 -7.63523 1.9991182 -3.1122122 -3.0014596 -7.7821884 -0.08064491 2.1566412 2.1677864 -0.58603925 6.866216 9.742483 -2.759386 5.2940936 4.251135 8.719736 -3.041329 -0.71947867 -2.1644619 -5.831743 -5.8230863 -0.008684455 -5.503971 5.2032886 5.12103 -6.06074 1.4221692 2.9684005 2.6758559 0.75551754 2.158789 -0.051976472 2.4923928 -9.326237 1.6396675 -2.5531445 0.8879584 -10.066849 8.17265 2.180059 5.614932 -4.384763 -5.4632154 0.3691758 5.1802225 0.7299414 -0.20036782 9.059896 4.339773 7.626259 -6.388483 -2.648857 -3.080939 1.2039694 -0.38517767 -3.8010542 -0.17070132 6.4376225 -0.5438988 -0.39672846 -1.1862078 4.288528 1.8761803 -8.706964 -0.12586759 2.9456313 -2.3316767 4.1304827 -0.8064072 2.1300802 7.873424 -6.680058 -0.7009671 -3.4953704 -2.9660165 12.072182 -2.451695 -0.04333058 1.6309096 11.395802 6.4178457 10.065814 -1.4559839 -17.120148 -0.6659413 7.5152645 -11.168184 18.253191 8.000759 -2.296822 7.870925 4.4951987 2.9653397 -9.991707 11.474242 17.832474 2.8367207 3.9745867 -1.8458091 14.052993 9.6446905 0.48187134 -2.3102405 3.8087204 7.2613235 16.338045 -8.360945 -4.1855073 15.767043 -13.012481 1.7226006 10.589972 1.2181404 -15.376136 0.094456956 -2.4800606 3.9240983 12.921463 10.298164 11.799292 -5.7102475 -6.3672075 -0.63535476 -11.706603 -4.9668937 3.598357 -9.477025 22.132744 5.6662483 -5.4607153 -0.46031922 3.5410607 1.9449196 9.527206 -5.5235076 1.5064739 -2.0425727 9.447789 2.528127 2.6318524 -0.77073634 -1.9994648 -0.3421603 -3.33119 -4.803443 8.626239 -1.7043701 -0.8431866 -2.9678235 1.084499 -3.341972 12.270447 3.7273145 0.33227175 -1.3478044 -4.7540956 2.4529681 -1.5226753 -3.6952112 -1.2458947 -1.8652529 -1.2071807 -5.3614926 6.2162294 9.59735 4.417303 2.3044758 1.6021956 -4.7453666 7.321316 8.192762 2.187727 2.421385 -1.3772258 6.305817 -2.2493355 8.797524 1.1258259 5.522663 5.0766525 -3.0231032 -1.392292 -11.639455 -4.844515 3.8615816 -8.723859 -7.039077 -3.44894 -3.8917665 2.0092099 -2.5881174 -0.28040245 7.4872165 -1.3159794 -1.7327181 -0.6437107 2.0741441 9.392504 -1.0996118 -2.837007 -3.5802693 1.7934666 -5.7171926 -3.5391564 -1.8914846 6.3760605 -1.0199927 0.15483995 -4.514282 -1.7024703 -2.5037735 5.526852 5.4249544 2.7383063 0.12699442 1.4278934 7.4923935 -0.7319814 -14.244023 -3.489491 -1.6316379 -4.1734443 -4.48933 1.0969429 2.4459705 2.958598 -2.703798 1.8961793 3.5712402 2.126172 -0.45534724 -0.031106684 4.636527 5.8120832 -1.4121952 14.880893 3.2109528 3.2022073 -6.701176 0.04276035 2.8355193 1.959307 -6.0796967 -2.020928 0.1664801 6.105763 -8.671407 -0.24185216 -5.7855353 3.723651 -4.304177 7.0100265 -1.0817021 9.17159 -5.214584 2.2219317 -9.220656 -2.7633226 2.1023288 0.9628362 3.7532682	L-seryl-AMP(1-) is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of L-seryl-AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate base of a L-seryl-AMP.
124202378	7.662207 12.99785 1.1663834 -8.434177 -3.7601173 -9.725227 -8.671966 4.655137 -10.956276 7.291292 12.172815 -8.407846 4.7954626 4.934949 2.3360815 -6.331405 5.627166 4.1236258 -16.95357 6.183697 -6.0673842 -7.6484075 -2.7631392 -10.728717 -8.627276 5.6359825 8.963511 13.430033 -6.912434 -8.133332 -1.2068156 -5.3934903 -5.432389 6.337117 16.026463 8.421233 0.6643781 5.3614845 -1.1396325 5.1474347 1.2233607 -6.1532245 0.107003346 1.5290275 -8.396236 4.7558165 -1.6268318 1.3412238 -3.6029146 1.767334 8.8050785 6.614866 4.8593907 5.972426 0.26293623 -3.7628455 -2.096374 1.9998697 2.088473 -5.996883 1.2811314 -9.030779 -0.3086649 9.131948 2.6140468 0.44246948 4.6263175 -0.21948406 4.391503 -9.457701 7.781416 0.53294873 -8.160344 0.200057 -3.7658732 2.9908562 -7.4982424 7.4055567 3.0592372 5.705311 -5.6083016 0.6036851 2.2961314 10.54777 1.8239055 -4.236459 -3.877589 -1.333197 10.883747 -3.999056 4.127673 2.1563764 6.161592 -2.0065634 -1.4851565 4.586634 -2.2467372 0.43306136 -3.211998 2.802451 6.413923 -0.672631 -7.2648783 -4.7444997 -4.3598146 5.9564686 -4.97321 4.191135 3.393002 5.298753 -6.621909 -2.471866 -12.245223 -5.4955516 -0.17314681 -0.5052094 -8.409007 8.222072 6.2239733 11.3564625 13.234988 -0.58545005 2.1939285 3.3091989 8.009408 -16.333586 10.006984 12.251347 -5.567924 5.7983212 10.763734 -3.7807467 -4.917738 2.2527556 8.548226 -8.46018 1.5731797 -0.48193812 13.754213 1.7782862 -1.5363714 1.0141003 3.5050461 7.356326 9.455885 -15.463175 -3.6025722 7.0191383 -5.354429 -2.192533 -2.6788976 -3.0664892 -11.166618 4.4183564 1.5348697 -3.3594897 -1.1654044 10.10994 13.033462 -1.4440712 -10.546586 9.385647 1.9677334 -6.2756896 9.240705 0.11127972 4.8604684 9.567715 -2.1740334 4.7950015 -3.559728 12.976625 -2.2418475 2.3405662 -4.88554 4.013375 13.341593 5.180977 -5.24792 -8.403801 4.088798 1.844915 -11.781742 -1.1372244 5.9630675 3.8768866 -6.7791433 -2.4204655 4.26916 8.001778 4.8940196 12.926975 1.5408208 -4.919039 5.2721705 7.1162515 8.315336 2.2187815 6.5471945 1.1660992 3.428756 2.4844034 1.021637 -0.9657887 3.4886732 -4.329017 1.7747104 -7.0875235 7.1683865 -2.8213675 0.803234 2.8640885 7.663852 -6.6829424 4.3545437 -3.6091108 0.38142976 -7.4217815 5.375119 -3.7371502 -1.8151017 7.3088818 -3.6653938 4.4275904 -14.838894 3.7154446 -8.314268 1.2811661 -3.7051408 7.899578 3.1450279 2.9947946 2.0124516 -3.9922543 6.032749 -5.732916 4.7457337 -5.6996956 -6.846221 -10.843343 -4.8229337 -2.296189 2.460656 -7.766463 3.5102131 7.4895816 -5.9823785 -0.60283846 -5.509549 8.187357 8.328621 3.4624722 1.0438141 3.9256861 1.4486746 -7.2838144 10.453809 -0.018716723 -9.153105 -4.707404 6.821452 -6.2932634 -3.3905516 -4.7770324 2.4712195 6.208001 11.443547 -1.9358202 9.058448 -2.4483428 -2.8494787 -2.7440412 -0.25258815 1.1995497 1.976628 11.355607 0.93370724 3.7362077 6.369211 -4.5961065 -9.082718 7.224232 -4.6031733 4.9026623 9.288156 5.5146866 -0.17780787 -0.51525104 8.714882 6.980786 7.5505614 3.5125058 4.6946487 -3.0868652 -0.640827 -2.1510644 -0.67878634 3.2876673 4.436662 1.8721579	Resolvin T1(1-) is a docosanoid anion that is the conjugate base of resolvin T1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T1.
5280505	3.1772623 3.288005 -1.87047 -3.1216838 -3.9720917 -0.099987425 -3.7526867 1.7667562 -2.3268795 4.504083 6.9597526 -4.9073095 2.5501826 7.661914 1.9133935 -3.1308181 6.5497565 0.16866827 -5.5317836 0.8845448 -0.35528448 -4.463175 -3.6565728 -2.3846278 -4.196967 1.1997693 1.7194663 10.440332 -1.934171 -5.359749 -0.2763701 0.7053928 -0.70058495 3.6256623 6.8501244 2.8659577 0.56282073 1.9764124 -0.9231519 0.24274689 -0.8716941 0.092532195 5.106982 -4.5062523 -2.6043518 1.1104257 1.5229456 -1.7301491 -0.61040294 1.0552732 4.41772 -2.79114 1.5763994 2.202218 0.43916017 2.961574 -1.1047219 0.12990107 -1.038612 -0.7368603 3.007314 -2.8760142 -1.9152068 6.2544694 -2.0901618 1.290577 0.8765673 2.6060803 2.194447 -2.916597 1.4116704 1.0589738 -5.1624956 -1.5005635 0.3644095 -1.4759592 -2.3473754 5.683749 3.7892938 3.258965 -2.6593726 -2.0359652 -0.07958638 4.693663 1.2326654 -1.567358 -0.32756305 -3.289831 6.864027 -3.2360523 -0.35072827 0.9882636 1.5182191 1.4010323 -0.96172863 3.3636696 0.8979887 0.53878134 -1.7281194 -0.35732672 2.2575884 -6.9370556 -3.733121 -1.3905871 -0.85738516 2.6977375 -1.7757822 -4.5422864 0.30762336 3.4781628 -3.1369917 2.7200022 -4.3957767 -2.8286107 1.1959302 -2.7211795 -0.20933536 -0.16857001 2.1516094 6.475143 2.9020054 1.773815 1.5229323 -0.34836015 3.5888796 -8.432774 6.4041953 1.4064496 -0.17192602 5.1032066 2.6282065 -0.10147819 -6.6684475 1.8057691 4.912869 1.652522 1.1395898 1.8777014 8.560844 6.510252 -2.859336 0.16177525 -1.3536297 3.4688118 1.5240657 -8.65755 -4.4954367 3.806336 -3.2508602 -0.41378284 -3.1731951 -1.2379323 -7.579183 1.5063452 1.929153 -2.1566772 1.7038039 4.593655 5.6255503 -4.3650093 -4.289232 3.644636 -2.711187 -3.9541388 -1.4669799 0.17053333 2.6799247 4.6887636 -2.961824 -0.28739154 0.98491853 4.655789 -0.4145286 1.7323462 -3.0720654 -1.7112532 1.46086 3.813897 -1.705039 -0.519516 0.68380827 0.45455456 -5.036082 -0.7552409 2.2449968 -0.6260225 -4.906984 2.887105 -0.9119085 1.0879683 4.0173254 5.2459917 3.2975118 -3.3722372 1.1170548 0.33834222 3.4084346 -2.0681355 1.7589456 2.1827886 0.56152874 0.67786485 2.3054495 4.550057 -0.40202272 1.2049373 2.73491 -1.374821 2.614913 1.8872721 -0.75541306 1.5842633 0.8203561 -3.2128136 2.940468 -2.4622822 0.92699236 -1.7699887 1.9492244 1.5768422 2.5983365 0.5789152 -4.310176 0.33216372 -3.8223946 -0.41828987 0.95655453 0.16393955 -0.40715024 1.1066482 -0.016410876 1.5915222 0.3641891 -4.7245717 2.0503333 0.6998765 1.4504483 -2.5751567 -1.3502612 -5.2365475 -1.8501862 0.20371874 -2.9990892 -0.64319503 -3.1376612 -0.34301847 0.8003511 2.9424725 -2.1659524 0.7756797 1.1433583 1.370103 0.963319 -0.082226835 0.10684618 1.2890986 3.6165147 -2.1530893 0.23968427 -3.0684772 -2.8711326 -2.073048 -4.233052 -0.033880882 -2.8158503 1.158171 2.0465164 0.26708043 2.598221 -0.31603563 -1.3759484 -0.76239514 1.5913811 5.0883174 0.4311381 -0.38784587 -0.5484579 2.098573 -0.40096727 -2.900677 -7.611497 1.2010827 -3.418053 -0.15963301 1.8774787 -1.6042597 -2.6912959 0.07468932 4.977629 3.5001912 2.776233 1.4333103 4.4584885 1.9634914 -1.6622409 -5.258343 0.6833491 0.7031708 0.46861202 3.2289815	Latia luciferin is an apo carotenoid sesquiterpenoid that consists of a cylohexene ring substituted by methyl groups at positions 2, 6 and 6 and a (1E)-1-(formyloxy)-2-methylbut-1-en-4-yl group at position 2. It has a role as an animal metabolite and a luciferin. It is an apo carotenoid sesquiterpenoid and a formate ester.
12598086	-0.99393606 1.3988851 -1.7869081 -9.594227 -2.720731 -4.923228 1.853392 4.0880632 -0.67124796 -0.09634745 3.245292 -3.4478257 -0.26198715 1.293644 2.5652256 -5.4881034 3.259196 -2.3564281 -9.196488 7.3560247 -3.531219 -10.424595 -5.6729355 -4.7427545 2.52546 -0.7277701 4.2303867 2.5049531 0.10487898 -5.13407 3.0453982 -2.9076989 2.1603637 2.9774575 1.7409049 6.6569405 1.6616935 4.2643714 2.5617976 4.7572465 -3.0894003 -0.3373809 -3.3123615 -5.0073347 3.6807458 3.6876037 4.8617086 -2.6268904 -3.9331956 6.7869606 8.127868 2.0920966 3.7350724 8.817974 3.2143006 2.1932485 2.7229266 2.4365768 -2.210941 -2.7248647 4.903985 -2.411898 2.3718283 0.18987352 -5.9280744 7.7565346 4.7368245 1.3551383 -3.3194761 4.7922473 5.134221 -1.3288372 -11.27453 -3.86051 -6.7386413 -3.0027673 -3.6756759 -0.20514782 9.202415 6.437664 -8.1395645 -3.1287723 -4.730974 2.6807196 6.4078736 -4.015719 1.1717325 2.2705247 5.797399 2.8487113 -4.002769 0.83943063 -2.9540062 6.0423 -1.0438434 4.909917 5.7467356 0.5640429 -3.2584283 2.2470906 7.9425626 -5.2790675 -7.2431655 -3.4039707 -2.3282132 -3.7261457 -2.4490783 0.9435181 0.1375356 1.3287122 -3.8235662 0.11043088 -3.6343 2.316367 2.3302479 -3.707973 2.7667415 5.0940332 0.33804622 7.035741 3.43352 -3.5893402 -1.8820367 -0.22358859 4.0259576 -3.8909714 7.5692987 4.00725 -4.7911096 2.366937 7.246108 3.4919138 -13.22602 9.196765 9.598166 2.3309743 -1.7692759 -4.345436 13.194454 7.090551 -2.8868685 -3.5196667 -4.6168747 2.3539479 8.728514 -12.7988615 -2.424932 5.9984884 -5.2963543 -0.32032752 1.4489367 -1.4902967 -9.598899 3.930537 -0.09944311 -3.3928938 10.493796 1.4961636 -0.05038464 -2.8959932 -5.5395308 -0.75174636 -6.333456 -3.0241275 6.1390896 -7.051942 9.04113 5.7088895 -4.8120413 -0.8534859 2.309062 3.0658484 7.359146 -2.7426338 -0.39845902 -1.2797246 9.7604265 5.8880086 -6.0519547 -1.8885925 4.4592347 -2.1626499 -2.6849718 3.2820566 0.410046 -0.8032159 -5.3952427 7.908216 0.09854567 -0.093981124 4.1979265 1.4890032 1.3781564 0.13064004 -4.5919447 -3.5765746 2.2305565 -0.50614935 2.0684168 -0.23666614 -2.8006754 -9.262339 1.5791001 4.4145784 -5.699509 -1.7991132 2.7688575 1.4824517 1.2376674 4.340313 -0.68102217 7.0922093 1.9366435 5.4442167 5.824944 -0.019939676 -6.2332067 2.5042076 1.5578 2.6185002 2.289332 3.653954 -7.7550716 5.576067 -5.3903694 -0.350979 5.0318975 0.47962412 2.6114202 -0.7664931 0.7452506 6.653118 -2.7961378 -3.297916 2.1335201 1.0210199 -1.4892886 0.11871074 -3.5544083 -0.4628464 3.7392068 -0.4628499 -4.9291778 -3.212965 5.3767896 -1.5914998 4.3900905 0.3842585 -5.5734954 1.0440168 2.0850792 6.013645 5.606902 2.6598544 -6.491998 -2.6985893 5.841895 -5.957886 9.229152 -2.4483912 -2.4765825 -6.156926 3.6152587 -0.32883543 -1.5385466 2.1484053 4.977662 4.7653947 5.9689875 -1.8624791 4.996172 0.94325286 3.895864 8.230407 6.7169037 -3.5005844 -0.63177454 2.7364943 0.9938478 2.8283863 -7.8222938 0.044362932 -3.4554515 2.6339118 6.962245 -4.768165 2.4053857 3.0842419 3.3400347 -1.0364676 8.384867 -6.741269 7.593842 -5.1837354 -1.0417016 -10.433812 0.33949292 2.496319 7.865363 3.6899583	Amidotrizoic acid dihydrate is the dihydrate form of amidotrizoic acid. Both the dihydrate and the anhydrous form are used as X-ray contrast media. It has a role as a radioopaque medium. It contains an amidotrizoic acid.
122706645	13.201816 24.534933 2.3255498 -10.547637 1.013861 -30.293169 -9.474069 14.350297 6.4869523 21.181654 23.25109 -21.774149 -2.6985073 18.930109 7.5476713 -9.508426 12.632681 -3.862074 -37.090866 18.33906 -30.479544 -25.244865 -27.779724 -16.746563 -25.680859 9.738191 4.196431 32.556396 -8.745905 -20.605747 -0.40124518 -0.030753791 -0.2541657 20.97566 28.72609 8.6901455 1.5098263 20.536373 -6.2679415 6.513652 -17.789135 0.42094883 6.5565405 -9.36065 -17.78278 -2.9805295 11.90603 -2.95322 -6.4620304 12.095201 27.331202 -5.0796733 16.944359 8.685266 20.52945 0.22157836 5.0115867 2.9398518 -10.332487 -11.08682 10.002365 -18.635677 5.6117435 20.702957 -5.9317822 -0.9268688 11.351912 6.9128337 7.1517043 -1.4049238 -4.477363 9.581668 -24.090944 5.3437567 2.5036323 -3.9910471 -20.209995 16.102907 10.367994 10.922435 -11.144134 -11.833396 -2.7390318 15.072857 5.3117814 -10.875628 17.719746 4.725786 29.969934 -13.623296 0.059590943 -3.3287508 1.7447566 4.566516 -11.603239 8.364547 12.319157 -0.37064976 0.6000841 2.5838985 8.861522 -1.1407218 -18.862898 -1.1829606 2.198407 -0.54227847 -7.6276207 -10.341112 0.2278494 29.509075 -27.673977 -4.0004635 -7.7458887 -1.6881893 21.40185 -4.8842955 -3.8132603 -1.5184524 19.281984 20.016188 21.916574 0.72530705 -28.835304 -3.1224074 18.118979 -32.231606 37.813923 21.064264 -6.097917 27.353817 18.80208 1.6879824 -25.892235 17.782953 30.095179 4.4730873 13.6164465 4.656122 33.805767 20.21554 -7.4152436 -4.9266915 4.1972985 21.928892 24.587992 -26.168396 -9.388262 28.81794 -24.226536 1.9793837 9.402654 -2.7961702 -28.72384 3.7771747 -0.16168183 0.55319387 22.174458 22.883863 25.160994 -12.412394 -16.645615 5.512475 -26.82316 -16.229671 -3.0827188 -15.431235 32.24615 11.556431 -22.195774 -3.9755917 3.967245 14.923325 11.158715 -4.654187 -1.4941301 -12.5210495 21.847614 18.858086 -2.7392652 -5.355227 0.58802843 7.197946 -13.872388 -3.895253 16.699654 1.6584113 -4.8776855 -0.6511798 6.8264 4.5841637 21.540318 19.542067 8.099866 -10.773951 -6.484361 4.827848 9.860686 -3.1682193 -1.47235 0.4746098 -6.0642643 -10.953685 17.58933 24.173494 7.070459 10.379702 6.890608 -3.427663 15.386622 18.928633 1.8501844 0.268285 -5.398943 -1.1317248 0.89171326 13.172801 -3.3426747 3.4260416 11.016279 1.5366987 2.8443866 -15.492216 -12.950446 7.0293894 -16.380032 -17.588917 -5.9110713 0.79438037 -0.47506 3.4943266 -1.8594222 12.341454 -0.9521053 -9.013776 6.366757 4.8482385 21.352337 -4.623284 -0.024631873 -12.406068 0.97394097 -1.6032888 -5.1219087 -4.6381273 6.152631 -2.4450881 2.826673 -1.2686011 -5.9298706 -6.349963 17.06237 8.5479555 4.6108484 2.986043 -4.8325195 15.312334 9.87234 -20.738224 -1.8386831 -0.1630581 -7.14282 -4.946344 -7.45329 -1.2892834 1.4563076 -7.0396123 6.8080473 1.7943615 14.1508045 -7.317575 -1.5957906 3.7220285 9.3847 6.667104 30.830662 1.0213442 -0.5022195 -14.376016 -1.5953261 -5.398394 -7.2820587 -11.245629 -8.498149 2.9066398 15.216402 -15.9474535 -12.209431 -8.668547 15.982569 -1.581978 18.422794 0.92486596 25.06082 -7.8585176 -0.909463 -27.13006 -1.9415514 5.938798 5.865401 11.668794	(25R)-3-oxocholest-4-en-26-oyl-CoA(4-) is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (25R)-3-oxocholest-4-en-26-oyl-CoA; major species at pH 7.3.
25200785	9.180831 6.458913 0.07727737 -3.079663 -5.0523214 -1.2735485 -4.3781495 -1.40151 -0.52721995 7.5754576 8.607776 -5.2895193 -1.4892648 9.327409 0.07767604 0.29142064 13.310767 -1.710819 -4.677801 5.106351 -3.9581504 -7.2492642 -8.9749 0.6829319 -7.34729 1.6400349 0.46894708 12.320367 -0.1327478 -3.2505093 1.9528875 1.1785816 -2.1844997 5.5536747 9.50696 -2.7348285 -0.49341467 4.4821863 -3.1551993 0.82165927 -6.872224 2.5473332 13.922849 -1.4552615 -1.7119718 -1.2615414 1.3575157 -2.1927855 -4.992143 1.5086629 7.193641 -4.0628705 2.0004852 1.8405427 1.0797625 9.590125 0.13115382 7.9371367 -1.7055093 0.21133193 7.5823374 -5.662186 -3.9541686 11.790216 -2.636984 -2.0520916 2.1434803 2.3791265 3.6924934 -3.8835766 -3.9412472 0.944108 -5.382145 -3.4161134 4.1946397 -3.5652375 1.071295 9.537864 4.0622573 4.455365 -4.6504602 -3.1242092 -1.52412 7.5382724 3.4516418 -5.7809954 1.8802916 -4.57911 9.412249 -2.8940008 4.1718817 0.11474532 -6.4588604 3.6789947 -3.8301694 5.2531195 -1.1267686 1.1062752 -6.0244403 -1.6844038 3.1912777 -9.252655 -6.755291 1.2058705 4.055044 5.099929 -6.5959997 -8.619185 -3.8465579 8.299754 -5.6128254 4.1519747 4.9726844 1.2169214 7.3779774 -5.432485 -0.14967291 -4.293478 6.463216 6.020201 0.77085304 3.164196 -3.9160137 -3.0561986 7.9631143 -7.920433 6.414718 1.8107525 -0.94124 5.9425225 -0.04236007 0.6462997 -11.0611515 1.5689114 7.8032255 3.172426 4.663854 2.7853055 8.630911 5.625275 -3.6974254 -1.2866273 2.1209981 5.5718803 -0.011216819 -4.2237725 -6.012717 6.309145 -2.3567278 0.36943215 -6.6677575 1.2195556 -5.005379 2.0294244 6.010211 -1.6946528 3.6698709 4.284233 4.511622 -3.1753476 -4.422456 1.3065314 -5.378845 -2.7958632 -11.003751 -2.1097853 7.772892 1.2689729 -3.5954535 -4.1799955 -2.7097116 2.8649027 0.94339406 -1.417346 -2.1153145 -2.6199448 -2.1239502 5.207052 -0.4110365 3.1685283 -2.0786605 4.173918 -5.0735955 1.7698426 5.3224587 -1.0413064 -4.660158 0.26022243 2.5996604 1.9919013 8.253567 5.116136 4.454584 -6.4887433 -0.1519981 2.1193874 6.956363 -1.7247262 2.4286296 3.219776 2.3397496 2.2320836 4.5214844 7.788283 3.3268259 2.7602532 5.4094186 -0.26531473 2.7984297 6.797099 1.0084894 -1.3321778 -5.4781227 -6.1260962 4.943769 0.5593515 -0.49922967 -6.7923584 0.92403877 4.5377645 6.1876736 -3.4277403 -4.3196907 -0.8959687 -1.0929246 -7.7862816 -2.9656014 0.39296937 -0.98885953 6.527556 -2.8807123 -1.1680796 4.1809697 -2.8878028 2.5549777 4.5843425 3.025805 -0.24735133 -0.9567534 -9.169365 -2.857514 -1.6757811 -5.6752024 0.97582936 -6.54998 -3.3395045 -0.5692153 6.55157 -3.5887353 -3.9850204 3.138771 2.2610393 -1.6803257 2.1393027 0.63137615 8.82427 5.9423695 -5.3740597 2.3469274 -2.098063 -7.691203 1.5718722 -5.0894346 -1.6427189 -6.539643 -4.5989075 1.9334024 -1.4763093 6.0797467 -1.5860715 -1.5437158 0.5695294 -2.5629902 9.293138 5.084719 -2.8901045 -1.680947 1.0766373 -4.0790596 -6.40117 -10.880571 -5.0458746 -2.7357802 -0.37190372 -1.569205 -6.739899 -10.165652 -1.679406 7.6188664 2.0931222 4.8346643 -2.739535 11.575881 4.4978714 -3.5359662 -11.092399 1.1024307 -4.7601314 1.129759 7.4348383	Ent-kaur-16-en-19-oate is a monocarboxylic acid anion that is the conjugate base of ent-kaur-16-en-19-oic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an ent-kaur-16-en-19-oic acid.
91859035	-2.922529 7.122823 2.5098546 -1.081058 -0.48696437 -21.2281 1.9220821 -1.4480784 13.54409 5.5302014 -0.63037765 -4.874483 -11.152276 8.526893 5.645418 -0.48091888 7.304085 -9.97925 -26.620428 12.319046 -6.8417215 -18.13908 -12.57907 -4.8799143 -10.358036 2.4471555 2.249509 8.156734 2.7058928 -6.2724934 4.195101 -2.2077808 3.6011724 10.232147 19.630644 -0.34871453 -5.704233 10.826541 0.9666051 -0.21460071 -13.255912 4.914551 -1.4294345 1.275669 -2.829746 -1.1326618 -0.19384643 6.9312477 -1.9588327 23.81582 8.243221 -4.4203496 11.504847 1.1080968 17.018232 1.3485178 -4.6190085 12.528929 -4.203538 -1.6236128 5.5930176 -8.683386 1.1482036 7.2143273 -7.094296 -0.8534553 5.6608167 5.48741 -0.5252073 -9.468528 0.298475 4.6142473 -12.542712 4.8455563 0.9189671 -8.060186 -19.848608 12.8838 0.9485876 2.8352857 -12.185136 -8.303445 -5.704651 3.7349203 5.9139576 -3.8455913 9.270057 1.385234 9.469191 -4.0688496 -1.7793069 -0.8110282 -0.8496648 3.8894687 -3.7668211 -4.1838837 9.162881 2.4134815 0.7696627 -5.2574267 11.207432 -2.3829496 -15.09279 -1.1423345 12.62102 4.788882 -2.8221858 0.651707 1.0509415 6.0215235 -9.148047 6.5885634 4.4695945 -1.5421572 17.44831 -11.46602 -4.331887 6.876315 12.079673 8.344948 9.647373 3.7491117 -11.62802 -5.221821 7.938344 -21.991508 18.162916 9.494867 -15.385782 8.815393 -1.1546645 5.0522428 -15.429954 18.04372 23.371092 4.9689646 5.91363 -4.4183803 17.109766 16.008158 -7.9951897 -0.36558887 3.4534287 4.540664 22.230894 -7.5699215 -8.637209 17.903618 -14.284649 1.6095895 8.701193 4.8166814 -10.094266 4.6873612 0.24932364 5.3254275 21.099197 10.231269 21.38831 -6.001968 -20.92093 1.022118 -9.481338 -0.42151615 5.1995144 -2.7277288 30.319185 9.37154 -13.089942 -1.5120876 9.557879 13.400782 8.542192 -1.623945 -3.712447 0.4660843 13.51415 14.091073 -4.224931 -1.5425177 -12.363947 1.9438131 -12.111705 0.4472014 0.9189314 -4.087403 3.7764359 -9.09864 3.810904 -1.1254183 7.5204678 5.9316897 3.7330322 7.145995 1.4585503 7.75252 2.5102892 1.4458888 2.8752232 2.3618526 1.1281991 -0.9768063 6.3034406 15.525527 5.9079213 -0.3357609 -1.760844 0.780493 -0.28393066 8.4536915 2.6712863 -3.3916159 -8.527624 -4.107082 -5.77841 9.979597 -0.80103827 -0.21803659 3.7748175 -6.6783786 -1.5012237 -1.6565508 -1.4598651 10.646039 -4.280847 -10.747173 -10.3172245 3.965142 4.714988 4.1790266 0.7213894 2.3913946 2.9541073 2.5849977 -2.9045308 1.6654351 10.755471 -0.41677272 -14.991694 -7.2238245 -4.0881257 -1.4741669 -1.7977476 -1.6955599 9.7451725 2.724504 2.4538229 -6.8660936 -3.1382322 -4.027798 4.2595887 3.6479924 -7.621517 7.8144126 6.4012475 9.357195 1.0388545 -16.235764 -6.4062157 5.46549 -8.864231 -6.029929 1.9591913 -1.4021423 1.5340302 -4.019389 7.1973844 5.8006725 11.558323 -1.2872705 1.5294224 -0.56620085 1.1225761 1.1754825 16.84473 14.266304 -1.632152 -7.4155207 6.939362 7.766445 -0.5107531 -3.5790286 3.283766 1.8084195 9.965891 -10.814008 -7.577426 -5.378432 13.364237 3.8991902 4.8682466 -8.064267 20.174911 -2.4894383 3.5693424 -18.094254 -2.6038423 -5.3461056 8.53739 4.0622077	Alpha-L-Fucp-(1->2)-alpha-L-Arap-(1->3)-beta-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, alpha-L-arabinopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is a member of acetamides and an amino trisaccharide.
52924930	5.8009295 11.480932 3.7620666 -11.500291 5.985391 -11.370399 -5.2566347 12.330038 -7.2493424 6.215948 10.851869 -14.283216 1.8066542 -6.1453414 -4.362232 -7.106576 -1.3148003 10.734708 -18.960348 0.23978242 -10.881234 -6.793455 -0.8993028 -22.68885 -5.968422 12.559645 -0.74105 15.787252 -11.694811 -10.619667 1.8959712 -8.283642 -2.261577 10.977785 13.462509 9.355228 -9.128955 26.450062 -3.624659 11.3485565 -6.139013 -13.796466 -2.8366773 -7.2518144 -20.382093 -1.0607706 -3.9411716 6.9338546 -1.1094053 11.751354 14.412502 5.9617786 10.081909 10.305698 10.272739 -14.1022005 3.6500573 -4.003021 -1.7778548 -7.6102157 -4.340232 -19.097519 4.9888897 23.853966 9.419747 1.771734 -0.17099094 -3.3097255 9.000459 -0.6895691 -0.7261295 -0.8284575 -11.616103 12.356788 -4.4223557 1.3079059 -5.1386914 12.357563 2.8098583 4.795635 -12.8606615 -4.1805563 -0.4216124 11.819603 3.4485734 -0.4200946 8.917973 8.395247 23.97224 -11.846079 3.7168746 11.539368 10.031159 -1.6470616 -1.1343145 -2.1715434 7.0083933 -3.2328122 12.853478 13.831091 11.958818 10.362646 -9.410858 -1.6323308 -17.462736 7.3606963 5.500723 -0.016978472 6.287799 19.452076 -9.306358 8.41754 -15.547949 -1.7686846 4.698817 -0.38212565 -3.5581656 5.392819 11.530908 15.511475 21.415 6.609944 -17.100094 -1.4498849 7.5495768 -27.931847 16.752617 20.634628 4.069772 14.3497505 21.811577 -11.904249 -8.714213 11.572755 16.04896 -3.5847366 9.2024 7.1833224 26.261883 2.0303652 -12.059083 1.4047886 -1.1210895 9.177414 22.64587 -28.394875 -9.23506 24.30571 -17.636335 4.3684163 9.175806 2.1980522 -13.036101 4.2129965 -11.219394 9.209114 14.821143 22.34784 28.963943 -2.980082 -20.098946 2.690201 -14.727671 -13.559491 14.294832 -0.12804598 15.432342 17.091263 -11.301846 13.367033 10.780017 17.16034 -1.4761413 0.6775456 -5.2377276 -3.4782388 28.11894 10.252296 -21.541111 -23.931616 2.296761 2.2031128 -9.160234 1.757486 14.502642 9.310462 -1.8122387 1.2723198 9.761503 14.901645 5.949539 25.161146 -3.6509492 -1.6294005 -2.537991 2.3304873 2.6295023 12.89252 7.029982 2.708166 -16.576899 -3.720497 8.29262 9.283795 4.798413 -11.826368 1.2509005 1.6892867 -0.018173397 4.866579 -8.589499 -2.9290721 8.666163 -16.294268 -0.94328505 0.6149195 -13.129133 -2.2116647 19.033806 -4.9001436 -7.289709 9.417741 -10.568386 10.087419 -33.990334 1.9914486 -10.653603 1.2361158 -11.647984 12.094925 1.3579819 6.256636 -12.005375 -9.794556 1.3939923 2.9653249 24.328295 0.27080703 -8.63555 1.8627405 -0.22387245 -3.9857917 6.910557 -5.231999 8.191136 3.9741368 4.808905 -4.988964 -5.4196453 13.103306 11.156617 -2.0112395 -1.811748 1.4287055 2.8818643 -3.8254285 9.753656 -17.871307 -11.478895 -7.0542326 3.90538 -10.9618845 -0.024967873 -9.367791 14.541073 -2.3521037 0.9644125 -11.216388 13.259467 -7.247472 -9.92679 -4.869481 5.9039187 1.4977543 5.4816613 22.752752 -8.799331 -13.621416 12.682673 -5.609328 -6.457845 -5.375685 -7.7549524 -5.476651 16.774986 4.815508 4.892014 -4.159251 11.20418 7.3522406 16.60388 3.05012 12.611267 -1.8463362 8.769395 -14.832387 7.608064 -0.14661814 7.7985597 11.805183	1-pentadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as pentadecanoyl and octadecanoyl respectively. It has a role as a Papio hamadryas metabolite. It derives from an octadecanoic acid and a pentadecanoic acid.
5280493	4.1744075 12.158706 1.0761907 -13.341477 -1.7168932 -14.228203 -5.992337 7.8128233 -12.985814 7.76023 13.626115 -13.633498 6.314685 -1.3908274 0.061431654 -10.243952 4.2261066 4.0866003 -20.28469 8.4459 -8.769531 -10.702082 -4.853789 -16.853174 -7.316801 8.274105 9.7428875 13.1429405 -9.748471 -14.91547 -2.3350565 -7.259961 -1.5066813 13.106364 14.614805 12.948987 -1.8445725 12.805151 1.7071326 13.760259 -2.344006 -7.1612177 -0.8275626 -0.1741422 -17.002804 5.291616 -1.0316823 3.7116528 -6.764925 7.1332936 12.489745 8.136128 5.6711164 10.706202 5.3812313 -4.7590113 2.2788846 1.9455984 2.2108107 -8.113029 -0.33032185 -12.9044485 5.970549 15.744955 -2.9875944 5.1274233 6.4100637 1.7146776 4.021207 -6.239027 8.68318 4.962716 -11.556264 1.8577483 -6.358885 1.3324443 -8.864033 5.913732 2.6755297 8.588907 -11.81978 -4.22449 -0.34322804 15.554712 6.048011 -5.743425 -3.9164648 4.3450646 13.638815 -4.892919 2.0635195 4.296648 6.7184587 4.524007 -1.423376 2.2578206 -0.17704588 -2.462902 -3.9952981 4.767478 7.528916 4.296302 -9.36226 -6.314866 -6.749962 3.0695283 -5.7031975 3.332285 1.9208996 10.601336 -8.792741 -3.294973 -16.147058 -4.6113205 -1.8561317 -1.9604304 -5.263384 11.471266 6.9250402 15.311788 13.463177 0.1616955 -1.9653541 0.10046823 9.211078 -19.815725 16.768692 18.256737 -5.860701 8.648338 16.768995 -3.0708613 -8.490672 8.215047 13.2888975 -8.069262 -1.1257513 0.4497466 24.790375 2.9575012 -3.0579388 -0.668767 6.55346 11.796801 17.355867 -23.556833 -7.197239 13.07776 -11.141058 -0.29492393 0.9659119 -3.2557282 -13.512928 6.1737127 -0.25149605 -0.71162146 6.593538 13.303988 19.102764 -4.8795676 -19.496786 7.4815936 -3.3051229 -10.218676 9.695919 -6.6337047 14.214602 13.454967 -7.3339787 5.6441603 -3.1166549 12.771525 1.5374025 3.5774443 -3.3327005 0.99677104 24.418644 10.781679 -14.377699 -15.789691 8.275988 -1.722779 -12.8828535 3.5134552 12.210561 8.498263 -8.4532795 -1.9533277 6.602143 10.73838 10.606878 17.221594 3.0458248 -8.652095 0.4698711 6.960229 9.631912 6.504704 8.587447 -1.3860483 -5.1049247 -0.049736477 3.3813622 4.21268 0.84621996 -7.329494 5.1090617 -2.7179995 8.682875 0.7762304 0.38256866 4.8996634 7.649967 -8.494984 8.82777 -0.9509837 -8.219652 -7.0242605 11.3136015 -2.8134685 -3.380755 14.027288 -9.521789 7.9605713 -23.180187 5.655285 -9.826995 3.4345226 -10.513452 10.139248 3.5368962 5.10301 -7.7201705 -8.19718 5.291492 -0.17818233 10.4302635 -3.9747252 -8.534133 -7.893208 -0.4219162 -1.6128482 0.3737768 -5.1351275 2.8212004 0.90391743 -2.7261415 -3.0699074 -9.722014 10.717724 15.590857 4.7048025 -1.3662004 5.363025 -0.4587286 -5.9275694 17.176931 -5.308476 -7.404996 -6.53795 6.3988314 -13.262088 -4.848202 -4.218031 3.740214 4.3936415 13.838678 -0.32428524 14.733695 -6.7968683 -6.701865 -1.5716074 5.143663 7.231038 6.651616 10.723771 -3.4536583 2.104599 3.3139894 -5.992656 -13.066259 7.039443 -2.0399244 3.379253 13.914225 5.835168 0.9915655 -0.22697033 12.430489 5.3713455 17.545034 -0.07290569 9.143237 -4.372938 0.25556207 -9.127636 2.8973753 3.2205043 9.731647 5.742343	Leukotriene C4 is a leukotriene that is (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage. It has a role as a bronchoconstrictor agent, a human metabolite and a mouse metabolite. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene C4(2-).
16681438	7.846775 8.434114 -0.24378723 -4.545291 -7.0318413 -11.079925 -6.3136015 -2.8743012 1.7881532 9.435059 12.150022 -9.419472 -3.569578 13.417576 4.5479393 -0.019799957 12.053567 -3.3701403 -14.660916 9.955569 -8.553374 -11.7984 -10.438578 -1.5863072 -12.40267 1.6501973 0.6915678 18.702217 -3.1699257 -5.1775703 3.1232114 0.2691319 -4.3379703 9.938946 16.551119 1.3495202 -2.7614908 7.2693024 -6.7428603 -0.39968258 -7.151437 2.7303722 13.867804 0.48476556 -4.975717 -2.6359758 4.192295 -1.7603004 -5.5458903 8.112408 8.92968 -3.0688293 7.4248157 1.0681673 2.2835314 10.531778 -2.9198344 11.947619 -3.2556586 -4.052271 8.639492 -12.1128 -3.1109085 18.408352 -6.6499147 -2.5873826 4.9501505 5.1586647 4.109018 -7.678635 -5.4946384 1.8500488 -7.9932985 -1.6001245 3.8278337 -4.051874 -5.7993026 17.263113 6.313361 9.4169035 -4.0714307 -1.015458 -0.280979 12.379045 3.2088175 -9.558463 2.418646 -5.317121 17.239697 -5.7476053 5.2453084 -3.013343 -6.7918744 2.1807878 -3.7657845 7.542917 1.4505951 3.026462 -7.4507008 -0.27721584 1.7479098 -8.48003 -10.790057 2.393313 7.719776 6.0610123 -10.121159 -8.942546 -4.739277 11.037537 -13.357829 3.4257524 4.731293 -2.0024786 9.988982 -5.3699803 -3.1169076 2.561759 7.298284 13.094313 5.7947755 5.3058696 -5.582625 -2.4432347 11.6571245 -16.30336 13.437645 8.188585 -6.7430873 8.720559 4.6727576 -0.38428628 -12.756211 5.144968 11.658462 1.4026918 7.9079947 1.7016468 12.843965 7.695177 -7.4605746 0.5075805 1.9896916 4.4435625 5.09715 -9.286265 -10.157268 8.598486 -5.1841946 -2.0583925 -4.524714 -2.6710093 -6.0253906 3.5283365 6.3147182 0.16664365 4.2288594 6.2852964 10.11643 -3.9906309 -7.882405 2.3403308 -6.899895 -2.9291306 -10.838781 -1.3144585 14.813075 2.5715504 -7.9222426 -4.822342 0.7893207 9.672167 1.986218 0.24324526 -5.676773 -1.4901612 3.4840107 10.782366 -5.4556203 -1.3166138 -5.8667603 9.172447 -9.981047 2.2582068 7.18814 3.341603 -2.5622964 -0.039756075 4.6071696 4.742645 9.645956 8.950974 6.5522137 -6.401241 6.4165525 1.370933 10.858069 0.48603398 3.639194 4.5285587 4.6977267 2.5402336 7.491665 9.886845 7.7971787 5.8142877 5.7965307 -0.5866019 4.94697 8.326639 0.8841684 -4.68361 -8.543305 -8.526267 2.3205843 3.7978547 1.8415035 -5.939522 -0.6186975 1.8502465 2.6099875 -6.105697 -5.578693 1.5753816 -1.8340756 -9.636885 -7.275335 4.834141 0.84198534 11.339402 0.5893464 2.5716753 5.5130095 -0.4779577 4.248471 1.5385833 5.6157684 0.7828168 -7.603719 -12.254936 -7.723133 -1.4059995 -4.39404 2.269536 -5.0222564 0.5596628 -1.9672282 2.4417214 -7.2724833 -5.3096495 3.9518952 2.0032907 -1.4239374 4.9639225 -0.0048674643 7.4989758 5.7978115 -4.528088 -0.15550911 2.9520235 -7.812102 0.8910271 -4.3263416 0.7615279 -3.1434982 -5.746556 4.633586 -0.79236376 7.1021624 -0.99686044 -0.25468546 -5.0039635 -7.4247427 10.336133 12.540861 2.0886753 -0.2902608 0.6180143 0.011239465 -7.698107 -13.222992 -2.8768914 -2.3438313 5.920087 5.002058 -8.427837 -12.163736 -3.047559 13.749755 6.2873106 8.080543 -5.0771523 18.829664 -1.0618501 -5.094296 -15.364707 -1.112231 -4.126498 4.2733912 7.055769	Eurysterol B sulfonic acid is a steroid sulfate that is 5alpha-cholestane with a double bond at position 22, hydroxy groups at positions 5 and 6, a bridged oxolane between positions 8 and 19 and a sulfate group at position 3. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It is a steroid sulfate, a bridged compound, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid, a diol and a cyclic ether. It is a conjugate acid of a eurysterol B(1-). It derives from a hydride of a 5alpha-cholestane.
70678927	8.949364 17.264198 9.621981 -17.521511 8.662826 -26.62948 -5.10583 17.0558 -3.8560395 13.678972 19.785152 -23.385853 -2.6442575 -2.2318993 -0.38575816 -15.283214 1.3067086 6.2821965 -40.44137 10.802783 -22.565996 -25.442581 -11.784127 -35.631626 -17.238474 20.102991 3.576463 27.862316 -15.962407 -20.79858 2.0193791 -14.518169 -1.1739011 22.420912 31.459206 15.822953 -13.328216 44.890476 -5.7628236 16.654972 -16.11139 -16.181864 -3.842337 -8.155592 -26.934427 -0.71301526 -3.064897 7.0479417 -3.910279 27.70163 29.130997 3.435042 25.08517 16.308006 26.077393 -17.785095 1.8484665 0.9415338 -6.866545 -11.848515 1.6226958 -31.860981 3.8360324 37.327656 13.116995 3.0067158 4.1986766 -3.1033292 12.889207 -10.697346 -0.32481605 -0.061006784 -25.0081 18.283768 -5.9686375 -1.0466311 -22.593824 24.296059 3.0790627 7.698578 -26.275892 -13.500264 -3.4117057 16.190401 8.9557495 -4.156951 15.816957 12.063329 40.537827 -16.747862 2.3955002 17.612026 15.834709 0.44761047 -5.4004884 -3.4666064 17.031174 -2.8326886 17.005667 14.66355 23.025505 12.921759 -23.481056 -4.5895834 -17.603601 13.853164 4.242335 -5.2230287 11.935883 33.448208 -22.635254 13.570261 -22.328825 -2.048013 17.71325 -3.802181 -7.323974 10.563038 24.325352 25.731958 39.565533 9.557208 -29.440779 -3.7473884 17.951698 -55.850605 35.90784 33.335342 -5.291004 26.142836 31.164042 -14.17708 -22.347855 29.156384 33.972797 -0.7038149 18.645247 4.62277 45.972305 12.005698 -18.553228 3.373088 -1.316161 16.92696 44.74475 -45.621384 -13.990647 43.34176 -28.458069 6.0390596 15.489278 5.3690057 -25.670889 6.4142146 -12.60462 15.5733595 29.12934 35.569424 52.821316 -6.747579 -41.47282 7.6560225 -25.800158 -18.16866 26.418762 -4.525698 36.169075 30.333736 -28.576532 18.006657 21.593367 33.783947 4.739111 -0.28221184 -8.446669 -5.1819773 47.04249 23.879057 -25.714233 -34.663998 -3.9315267 8.952506 -19.6582 1.4760122 19.52815 8.386812 -4.888539 -3.4696026 15.180124 20.240154 10.415232 37.246113 -2.3876004 2.8559046 -3.3488185 6.2348495 5.68263 15.5263195 10.214704 5.5559535 -22.778898 -6.4293246 15.496202 23.373295 10.106923 -16.548973 -0.20821187 3.4817057 1.7782868 13.207949 -11.631287 -8.455506 6.076028 -25.370113 -4.4140644 4.55021 -18.467628 -5.19226 27.009619 -10.463932 -11.11786 14.114384 -15.982136 19.178974 -47.48986 -4.416549 -18.485752 2.4089968 -13.426929 18.296053 -0.2713964 10.33736 -11.935643 -14.473164 2.2649221 2.7883856 38.59819 -4.3968816 -21.506609 -3.7494073 -0.0050454703 -4.895774 9.997702 -11.518999 18.386574 7.4862475 7.200514 -11.7932 -9.643078 14.959062 16.246979 -0.7566284 -3.1067405 6.6976347 6.1614637 0.65753746 14.605108 -30.429565 -20.18553 -9.42492 0.7421449 -17.956656 -0.90502846 -13.765387 21.57833 -5.037926 3.8630135 -9.878902 25.111515 -11.176475 -11.2132435 -6.659326 12.007451 1.158761 17.90532 34.18367 -10.291792 -20.854675 23.047585 -2.084306 -9.203286 -7.2994366 -11.442977 -3.8245912 29.162447 1.0848211 4.2001524 -9.346014 21.329567 11.53874 27.114014 1.7814405 28.182646 -4.7148747 15.351353 -29.717659 5.3786626 0.95996773 14.646156 19.851555	Eritoran(4-) is an organophosphate oxoanion that is the tetraanion obtained by the deprotonation of all the phosphate OH groups of eritoran. It is a conjugate base of an eritoran.
91820490	1.5727937 2.5200756 -0.31205562 -0.6246049 -1.9479512 -5.4050107 -2.9529264 0.91501516 -0.74139047 4.667575 -0.4459802 -2.7797654 -0.11906998 0.7637776 1.0635903 -0.6498622 2.5712535 -0.75543606 -4.6157055 3.2067544 -3.1749218 -5.2829137 -3.189701 -3.3133156 -2.4356046 1.9658408 1.52842 4.793668 -0.63110024 -3.8110995 -1.4543095 -0.6895956 0.8122819 3.6444383 3.8251295 1.7510445 -0.53019804 3.5310686 0.8734929 3.9555979 -3.5001502 1.4428035 3.8162255 0.246953 -1.6052729 -0.09929682 0.7416808 -0.41824535 -1.7965455 3.1774237 4.0783443 -0.01994571 2.4821296 0.014514454 2.647361 1.9714607 0.40307748 0.3549406 -0.3754773 -0.743375 2.684343 -3.7202792 -0.38549954 3.049325 -2.9554493 0.9119994 0.70231164 2.9830089 0.9477007 -1.1572553 0.6802858 4.077861 -3.5870569 -0.53464687 0.6058429 -2.8417885 -1.599859 2.3518012 0.288004 2.592585 -2.1890464 -3.2440403 0.2573294 2.7763674 2.7614114 -3.927829 1.4025067 -0.22439972 2.551008 -1.6094798 1.1781684 -0.27534908 0.92410004 2.2301278 -0.94260657 0.8896059 -0.39749974 -1.7871783 -3.168819 -2.5575213 0.6781932 -2.106998 -5.264372 -1.7423772 3.192626 -0.5226779 -1.5614946 -1.7045543 -1.7487005 2.9585333 -0.50273824 -1.0683188 -1.0712287 -0.058241412 3.0150542 -2.2715437 1.5974357 1.9756376 3.0167227 2.4037046 0.9481874 -0.56970686 -2.7137344 -1.7362219 1.8831452 -4.0904202 6.104093 3.1346319 -2.598676 2.7284322 3.3470416 2.562227 -4.690082 3.0495799 5.1793733 1.4087373 1.3633236 1.3628616 4.801627 2.9284408 -0.42998114 -0.7102887 -0.63225156 2.9081364 4.2941203 -3.3389573 -2.118495 3.171448 -1.7355345 1.8461865 1.1301584 -1.0421171 -4.386638 -0.2082685 0.8358972 0.7498841 6.0137076 2.4011269 4.1951866 -1.9043729 -6.042205 0.8842367 -2.031362 -2.5502937 -1.1286156 -3.5354636 6.7578735 2.4617388 -4.206426 -0.60854864 -1.1007775 1.9823427 2.6709704 0.34079224 0.6864616 -0.39708054 1.6834809 3.7397122 -1.1488442 -0.38949826 2.0207918 0.1922333 -3.9582047 -0.012542874 2.9305196 -1.1262914 -3.3600423 -0.2954998 0.5267097 1.133023 4.4387636 2.4798815 1.8898032 -1.1600596 -1.3351299 1.749173 3.6900218 1.3099985 0.9869033 1.0991756 -1.3396442 -1.7662567 1.5480816 3.8940167 0.328255 0.5039164 2.9145818 -0.7821683 1.879384 3.529228 1.2528374 1.2636881 0.5002382 -1.4491146 2.847105 0.29971462 -3.1394687 -2.513905 1.4808872 -2.6942205 1.3865995 -0.30166084 -2.527974 1.8696729 -2.7228882 -1.5249636 -2.0752513 1.0474361 -1.7593505 0.94507056 1.2025393 0.8878637 -0.47884017 -1.3274617 0.011551417 1.1443411 3.5532103 -0.75393337 -2.413606 -2.5845473 -1.9018037 -0.5195694 -2.2755551 1.4487674 -0.93719995 -3.5100024 -1.357354 0.19569342 -3.8280075 -2.6320539 3.7650998 1.4333887 -2.0108528 2.004199 1.3390347 2.3854556 3.5342677 -3.0104012 -0.3512916 -0.7536248 -2.7686827 -2.4531016 -1.6627216 -0.9019413 -2.916506 -0.8897965 1.9003288 -1.72887 1.7487022 -0.17802534 -1.6747189 1.627629 -0.31886363 0.8969049 3.531899 -0.9462484 -1.5652767 -2.2092 -1.5987154 -1.4287724 -2.3371246 -0.14641893 1.6040831 -0.80617994 0.5109103 -2.6434128 -1.7943485 -0.124420926 1.5905492 0.68739265 1.5922928 -1.7666883 4.608016 -1.1089615 -0.9070642 -4.9450097 2.3703885 -1.5735981 1.6163669 3.130572	3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid is a tetrahydro-4-hydroxyphenylpyruvic acid with (1S,4R)-stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate.
5372201	1.169692 3.83104 0.044848636 -6.4785323 0.21966994 -6.495045 -6.1977477 3.5993526 -5.828923 3.3905163 9.315218 -8.247832 3.6042225 4.748258 3.2315786 -3.7128382 2.9956293 2.4098692 -11.113986 3.8981807 -3.7094448 -5.7264752 -3.5554767 -8.457596 -3.5123925 1.5279644 2.676044 11.508515 -3.5807645 -5.045282 2.0072074 -4.320985 -0.39877373 4.5362897 7.1785955 6.198178 0.36746418 5.4972634 -0.982275 0.8845731 -1.95506 -2.3603208 0.17384441 -3.0807908 -3.122737 -1.7319444 4.163567 -2.6128798 -1.0712409 4.2916346 7.189168 2.0703735 4.1069593 4.369336 -0.44347513 -1.8938398 -3.0311186 -0.3697378 -0.7782646 -3.280086 -0.2736038 -4.6100373 -1.2008401 7.446378 1.2502887 1.1015911 3.5023637 0.9331026 2.803788 -3.2627711 2.9272752 0.091312096 -4.427632 1.2659947 -2.5008569 -0.82854545 -6.8790298 9.080908 6.0798817 6.0080867 -3.147565 -0.7732412 0.8014356 6.1440487 2.0251517 -2.9607964 -1.0937982 -3.3621995 11.861227 -4.723494 -0.72878563 -0.088539675 2.0360107 -0.7766409 -2.2139056 1.3060757 -0.5380876 0.59774905 -3.0054998 2.7042832 3.2277968 -3.2859967 -6.198713 -3.2661395 0.9395324 4.379395 -1.0971788 -2.853182 3.0523534 4.6006346 -4.250022 -1.8057557 -8.116347 -2.3428445 4.2639713 -2.7396932 -1.8460683 4.531005 3.2265208 8.720861 6.5285497 0.05227834 0.28064275 1.4673613 6.702525 -13.74226 7.5339856 10.014687 -2.4705946 4.4078393 7.0935836 -2.9177403 -7.3314385 3.4605691 7.262262 -0.24022135 0.19896808 -1.4127827 9.21041 4.9536734 -2.2912426 -0.42262048 1.1503878 4.510238 6.685812 -12.507022 -3.1004593 4.2441697 -8.350367 -1.6394565 1.2273077 -2.6027417 -8.882533 3.4565644 -0.5407914 -1.4036131 2.12801 3.1910985 6.355887 -5.2167635 -6.914631 2.8187973 -0.8063612 -6.179463 7.781327 -1.3282099 6.3176484 7.6264234 -2.8020918 -1.5425832 -1.4297607 6.9365373 2.428849 1.1966417 -1.9317654 -0.83905405 7.424385 3.4060173 -8.180141 -3.5126562 4.1928415 0.17472595 -7.5331607 -0.6809855 4.979366 2.9239135 -4.4193716 1.5057636 0.49215692 4.9553013 5.13466 4.2088404 0.4796096 -1.9888365 -0.021401286 1.1900742 6.4617467 1.8630581 4.0729322 1.4303354 0.39646545 -2.2609894 1.511919 2.9623938 -0.06788331 -3.5149632 1.0104028 -2.6402197 3.7406654 0.08049083 -0.98343635 2.3109267 4.2211885 -5.652289 4.0280995 0.15863565 -1.1384964 -1.4286157 -0.008795768 -1.2650279 2.114178 0.64650023 -7.7135434 -0.33257538 -9.24903 2.154623 0.48185325 -0.86060435 -2.0734866 1.7249309 2.1945581 4.80289 0.6904436 -3.5458376 1.2544272 -0.6521175 1.2331053 -0.6888342 -3.0366285 -3.956437 -1.8558087 -3.314742 -2.0536413 -1.7224772 1.5895311 1.2849491 0.5545068 0.5024645 -5.823398 4.086835 5.6924744 4.8760257 3.1201315 2.304552 -3.6643877 -3.0635188 6.6268144 -3.28128 -3.5553918 -6.197188 1.4476333 -6.017603 -3.8967257 0.6955819 -3.4353168 2.6248782 2.5290477 0.61336744 4.488433 1.5160624 -1.8011677 -4.9993353 0.39661476 4.952847 5.6155987 0.59932184 1.0696688 4.7961235 1.6717074 -2.062541 -11.0357275 0.48937574 -5.348615 5.6858954 6.7023926 1.0155194 1.1487439 -0.766673 7.4348593 2.986164 4.6342735 1.8889713 4.735286 -2.4313064 1.5544282 -5.388098 0.7880937 -0.21479921 1.5911603 5.320745	Pipercallosine is an alkaloid enamide that is (2E,4E)-N-(2-methylpropyl)nona-2,4-dienamide substituted at position 9 by a 1,3-benzodioxol-5-yl group. Isolated from Piper sarmentosum, it has been found to induce apoptosis in HT-29 cells. It has a role as a metabolite, an apoptosis inducer and a plant metabolite. It is an alkaloid, an enamide, a member of benzodioxoles and a secondary carboxamide. It derives from a 2-methylpropanamine.
13842	-0.69882476 1.1250829 -0.5715399 -1.5942854 -0.13891856 -2.1701963 -0.4918988 1.0187461 -0.8867358 1.7134548 1.293309 -1.8652035 0.53667027 -2.2706568 -0.3557514 -2.0649889 0.28955153 -1.1988084 -3.1173973 1.4575602 -1.2636 -1.5561858 -1.1057081 -2.119729 -0.4800096 0.7862117 1.1757522 1.0214498 -0.864234 -2.375295 -0.42758894 -1.1689292 0.3548812 2.394897 1.3469458 0.7569993 -1.0770456 1.5988296 1.5910872 1.8748422 -1.6025809 0.20231202 -0.65727395 -0.5867582 -2.0517976 -0.22857983 -0.37361053 0.83298135 -0.9026217 1.6481264 1.0135171 0.4103018 0.7568973 0.8399269 0.9421773 0.19740066 0.5947984 -0.022674467 -0.5503334 -1.4300272 0.3217076 -0.123774454 1.3397362 0.053024165 -1.3154255 1.1752032 1.4111488 0.7169457 -0.7725848 0.60825074 0.71703285 1.627063 -2.5365372 -0.12213014 -1.0743074 -0.54550153 -1.1510103 0.0046867877 0.10790851 1.7327892 -1.7220377 -1.7683914 -1.8095223 1.713259 1.618458 -1.0568142 -0.29529408 0.6607029 1.4350488 -0.06274304 -0.82434464 0.2620507 -0.4751296 1.4347534 -0.32941854 -0.5361416 0.49232125 -0.7999507 -0.7517959 0.21538314 1.6791148 0.35975695 -1.2275581 -0.3385371 0.50188303 -0.7543687 0.2671395 0.025349915 -0.16641392 1.4154737 -1.1357129 -0.2110152 -0.88947713 0.06308751 1.6995606 -0.7260516 0.80460954 0.832113 -0.09141483 1.5821029 0.3718301 -0.3958947 -1.6824739 0.0018033981 -0.24401733 -1.652275 2.1933055 1.6278055 -0.15219638 1.4100786 2.2154007 -0.20571695 -1.49822 2.1610787 1.6195085 -0.4815703 -0.42120993 0.010778591 3.6825278 1.0007542 -0.120783456 -0.5996665 0.54320574 1.4282699 2.657369 -2.1535265 -1.3908894 2.6925414 -2.0476656 0.40904525 1.1623992 0.08802464 -0.6519188 0.5666798 -0.26528078 0.3317795 2.7345707 1.261561 1.6551594 -1.282801 -2.5023208 -0.83466357 -0.84723717 -0.9022606 1.2581166 -1.7258275 3.6183884 1.6552953 -2.057586 -0.18532217 -0.9737488 0.85035336 1.3044956 0.09367619 0.5387377 -0.9097868 1.9731257 1.9675508 -1.2541289 -2.1455812 0.5248327 -0.7735783 -1.2731372 0.58081734 0.8179498 0.57380015 -0.6598965 -0.31447673 0.9263393 0.7577254 2.4734771 1.7409915 0.24663286 -0.18741557 -1.4139057 1.0518188 1.9033974 0.8238853 1.2384138 -0.25795487 -1.3177224 -1.3624141 0.8592263 2.1339028 -0.72443265 -0.94218814 0.5557197 0.97808796 0.7287284 1.6326939 0.45365137 1.0066688 0.23606375 -0.85386974 1.4455838 0.64067316 -1.4679935 0.51123923 1.0780392 0.6532283 0.59139663 0.12574361 -1.2597225 1.2943548 -1.9255884 0.40577286 -0.63768125 -0.11882654 -1.4400264 0.990603 -0.5219127 0.7948199 -2.077308 -0.28890356 0.045755446 1.0630492 1.3325636 -0.20847754 -0.12588528 -0.2030854 1.1406856 0.34572014 -0.44862878 -0.029604807 -0.07707575 -1.1288141 0.5752016 -0.49694058 -0.640006 0.7170571 2.3644392 -0.017994665 0.1446544 1.3489189 -0.14511105 0.90341043 1.332396 -1.7909395 0.15753865 -0.8666796 -0.20037279 -1.8788211 -0.47241604 -0.27775076 0.76324224 -0.38759893 1.235728 1.907489 2.0650117 -0.9163135 -1.4635819 0.6941678 1.2105557 0.43406934 1.1662095 -0.46568465 -0.061186664 -0.0063849688 0.21749076 -0.028077103 -0.628487 -0.8077311 0.18836232 -0.28532413 1.8145723 -0.96560395 -0.23430762 0.6296673 0.6545549 -0.7987312 2.4620864 -1.4813235 0.8065114 -0.2626583 0.5255134 -1.8148859 1.0755861 0.692295 1.5782883 1.4198294	N-(hydroxymethyl)urea is a member of the class of ureas that is urea in which one of the amino hydrogens is replaced by a hydroxymethyl group.
1775	-2.127774 6.7837825 -3.060446 -0.5618805 -1.0378208 -4.1220865 -5.102116 1.8436073 -3.6895487 1.2459815 2.0882115 -2.4103677 1.9999425 5.1551356 1.8576694 -2.2758684 2.584584 2.7941058 -6.664436 2.816827 -3.604229 -1.1239951 0.31131408 -2.8746037 -0.47424862 -1.7045087 -2.8197632 3.4706433 -1.392801 -5.656078 -3.6545494 -2.5196855 2.712307 3.018394 -0.09143426 3.372874 2.518623 1.1526157 -1.4178056 -0.13959421 -1.1633002 2.574797 3.7093322 -5.0631113 -4.1677833 -3.004513 5.1278677 -0.39923462 -2.66139 -0.37167525 7.0721803 -0.53806 1.8121043 2.9083142 -4.9420586 -0.91389424 -2.3965268 -5.2025595 -4.3414764 1.1863208 0.7654436 1.7482702 -0.36494267 3.1008244 -1.7353671 2.7162728 -1.3694191 2.394812 -1.7901597 1.7040255 -2.4422436 3.9276955 -1.7412143 -0.88332975 0.5667535 -2.080204 -1.1635003 5.810814 3.952618 7.614491 4.338429 -3.2008681 3.1619697 2.6613224 -3.953503 -1.8603127 3.8998227 -3.1726565 5.936856 -1.5339849 -0.22524628 -5.8667846 -0.8523867 1.2241578 -0.70275474 3.3752742 -1.0125822 0.20783123 -7.1511245 -0.89140564 -4.836848 -2.7562482 -3.8009021 -2.0846648 4.941527 0.8074998 3.1998756 -5.3530755 0.0027350038 2.6028728 -0.9146236 -5.700941 -4.3560343 -2.6550653 5.8481154 -1.8505805 4.2013316 -1.2141063 0.73276854 4.3257666 -0.44793087 -1.7539907 -7.8392134 -2.281849 9.129636 -6.5174484 3.7913043 3.142616 3.960186 2.5603886 5.253283 -1.4831555 -6.0294 0.8115087 7.2475567 2.9980605 -1.2641963 -4.803843 -1.2535255 5.1062317 -0.92472017 0.6383236 -0.0664701 3.6422913 9.182973 -2.0329049 -2.1210427 1.7447332 -3.889406 0.44323808 7.718634 -4.621693 -13.028377 1.8347667 -1.1819767 -1.8277245 3.3636622 -1.3329656 0.06609148 -8.226693 1.6708969 -0.43923235 -6.0435205 -0.7851977 3.5229735 -2.2019308 10.006255 3.040175 -4.202836 -4.7551703 -1.5870515 -1.4942148 5.7175355 -1.7634032 3.6583204 -5.5050316 3.700407 -0.4148138 -5.18769 1.890258 5.753103 -0.42465684 -4.8432803 -1.5749277 3.9431581 -0.12663086 -7.585239 5.7175183 -0.8606863 -1.3048215 7.787279 -0.7782792 -0.95869064 -4.111206 -4.358565 -1.8938289 6.4181237 0.0444439 -1.7268122 -0.37633735 -0.0992436 -9.451456 2.152881 4.1537247 1.3560749 1.5734409 2.954535 -4.2455287 5.426301 3.2786222 0.6535202 8.305933 2.8336222 0.57352984 6.955406 0.08289098 -3.32705 2.9851131 -0.900407 -1.7621739 4.076429 -10.853016 -4.061517 -4.47943 -8.063181 -1.3408675 5.548682 -3.2507234 1.6779681 -3.7176871 2.2399912 8.464675 4.274438 -1.0070789 -2.3053498 -1.3128623 -2.6920917 0.90642977 2.183681 -2.5478797 0.95796335 -6.0746374 -5.233673 1.5283612 -3.046837 -5.1201577 3.155855 0.15386206 -4.726357 1.8004844 3.8725996 5.546103 2.2333775 -1.5374779 -3.690949 1.9545646 4.018054 -3.721596 0.7362958 -5.818782 -2.5102952 -1.8432258 -7.9311457 3.49845 -6.1813154 -3.349725 -2.3075705 0.20564541 1.34585 3.4326005 3.316575 -2.1356885 0.15067908 8.489039 8.109627 -3.9732976 3.6839046 6.804616 -1.4597406 -3.3598118 -7.4028406 -8.496073 -6.1491303 7.195364 3.9372604 -2.6504047 2.047853 0.61433184 4.873259 -0.32025227 1.1213621 0.62931997 7.683756 -1.5426487 2.133404 -3.0593956 3.2649708 -1.0176822 0.5714272 4.3575683	Phenytoin is a imidazolidine-2,4-dione that consists of hydantoin bearing two phenyl substituents at position 5. It has a role as an anticonvulsant, a teratogenic agent, a drug allergen and a sodium channel blocker. It derives from a hydantoin.
3935589	-3.8478591 5.0939393 -5.416439 -3.0349545 2.3545778 -10.502094 -10.406639 3.1512492 -8.834036 6.6766257 8.836094 -8.627121 1.4326963 6.5533 7.31484 -3.1967432 1.3754992 -0.27733272 -12.990552 5.0583386 -8.606433 -0.49357206 1.3807192 -6.79697 1.6940477 -2.776919 -1.2018977 6.649688 -5.2106905 -8.027463 -4.8203115 -0.7288396 1.7874359 3.8639727 -3.6575077 6.755157 1.6107742 3.1401107 0.4979869 0.558531 -4.5654597 3.0799332 1.8086113 -1.0296252 -3.5998607 -3.3912861 12.210328 -7.2474265 -6.358234 4.8393693 9.686479 2.9105346 5.3571124 3.9328032 -1.6993062 -0.69374067 -7.418774 -3.7038743 -7.888983 0.2278031 5.085199 0.4669717 -0.7920039 -1.6342417 -3.2180755 4.671509 0.51909685 1.5648644 -2.7135053 2.980803 2.4768052 0.43409145 -3.7995787 2.6285515 -4.054044 -2.872223 -5.8977213 5.303555 10.21817 10.920068 4.361443 -7.201432 -1.3849887 2.5636497 -4.8461914 -2.7340822 0.50507414 -0.6257598 9.073565 -0.33870858 0.11547406 -8.754702 -5.075206 2.668346 2.2261238 3.0003896 4.904166 -4.299719 -9.264383 2.2571642 -7.571225 -1.7846603 -7.857168 -1.5037105 6.0974817 -0.70344096 0.14963418 -7.140258 3.5903893 2.995654 -10.855555 -2.3095853 -4.718521 -4.690413 7.1705356 -3.0721703 6.372032 1.4422357 -2.2976985 9.08872 3.0267909 -4.67915 -5.93628 -5.9388247 12.308284 -4.508767 4.850108 7.460066 2.415532 2.923687 6.381465 -0.30975184 -6.180728 2.3256974 2.5955243 0.54256976 -2.89299 -12.283702 -0.6631254 4.8592415 -4.5860915 -1.3688314 1.7100085 2.1031337 15.795078 -4.863921 -4.3843026 3.0904765 -6.988988 -0.27476054 14.083585 -10.763348 -10.146034 -0.2434289 -1.0925978 -1.3777382 3.2580519 -2.1743748 0.24087547 -6.41917 0.46878234 -2.0473013 -7.416256 0.50454813 8.939967 -3.549574 12.124344 3.4913561 -5.198236 -6.7147655 1.9974544 -3.1382442 8.4726925 -1.2471349 6.2937746 -3.3378673 8.808063 0.5954806 -9.2203455 -1.2877998 10.271542 3.325432 -5.880639 -2.0407612 3.8003848 4.3052135 -9.325828 4.3172426 -1.5732648 -0.952101 11.707905 -2.2108073 1.236546 -2.1208692 -9.26999 -4.113192 5.324387 0.86922175 -0.9521695 -3.619261 -0.62982166 -18.219143 3.5732825 4.993937 2.8020837 3.3621082 1.5601945 -2.7734807 11.212621 5.5736914 -5.957939 12.863969 2.330853 4.5781813 7.252261 1.895783 -2.9749062 4.3338466 -2.4709203 -5.380876 1.564571 -13.800086 -8.836678 -3.870962 -7.623685 0.9620903 11.602629 -3.6421163 3.9457648 -3.543075 1.7052654 13.849161 2.39352 -0.890281 -4.234082 1.1649592 -5.0823765 0.22061065 1.7859483 -2.4723206 2.2238255 -8.681186 -3.8289068 1.0692014 -3.3501453 -2.7290654 8.6028385 -2.786577 -4.948606 5.948569 -0.18064028 9.696595 7.9149013 -0.86278737 -9.368919 0.64599234 3.589026 -4.4884925 1.8711929 -7.0701833 0.26734066 -3.959403 -4.591184 5.364167 -9.837504 -2.7926698 -4.3760242 5.079801 -0.24251051 7.9429955 2.3704042 -2.5601053 1.9558808 13.812553 13.564353 -7.9486756 5.6130033 8.356519 4.60538 0.13581526 -10.44905 -12.642027 -6.1458354 9.902871 9.400687 -5.057376 9.560804 -2.5584805 5.8303237 -0.21801561 4.2149935 -0.40727475 9.349863 -3.0762122 2.986311 -3.7295783 0.9853693 3.7039907 3.8943381 4.24785	Metanil yellow is an organic sodium salt having 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate as the counterion. Used in one variant of Masson's trichrome to stain collagen yellow in contrast to the red muscle, but is not in common used. It has a role as a histological dye. It contains a 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate.
89600975	4.771552 20.024715 3.044897 -6.278626 5.8197756 -24.752895 -2.0725353 14.499916 6.3002987 12.355701 13.659379 -14.987526 -1.7498188 9.942612 5.522492 -7.8748355 7.4428115 -2.6649544 -32.806015 14.6864805 -20.171911 -17.634035 -19.842945 -15.27588 -16.405107 5.751918 4.3980517 18.216473 -6.9960513 -14.049706 0.19079149 -0.057546183 2.9955869 16.42679 19.60225 7.630312 3.9607556 17.279572 -0.46790144 2.8595743 -11.915155 1.7539376 -5.316991 -8.580228 -20.211184 -0.7238955 7.961863 0.4402114 -1.5648459 10.732584 19.700727 -0.9816323 11.676524 11.189538 17.884897 -4.4284315 3.274669 -0.91123646 -8.701755 -13.845597 4.021404 -12.767182 12.792137 17.134554 -6.6287932 -0.6617278 7.06086 2.762708 4.964667 3.9788043 0.4156213 9.847736 -22.248346 8.163262 -1.0884498 2.120942 -18.747843 9.593212 5.890316 7.602216 -8.085275 -8.5137615 -1.6555647 9.262024 2.2161992 -3.4777584 12.385097 6.3485355 16.866575 -10.401613 -5.734031 -2.4630616 6.8158813 3.95967 -6.291764 0.7577196 13.913416 -1.6692103 4.8714294 2.8411267 9.742677 8.3064165 -11.692837 -1.9351246 -0.20473656 -2.8769917 0.2706939 0.06177871 6.4998903 21.584564 -17.795918 -5.9267344 -12.53856 -2.5150106 12.86881 -3.0801568 -2.2340012 2.3925765 12.2361765 13.769229 16.08976 -0.43956667 -24.703665 0.49303773 10.048455 -21.099657 28.985367 15.305336 -4.355465 19.791794 14.191325 1.01976 -18.679237 19.251074 26.17416 -0.036002755 6.8294225 1.0481601 27.96523 16.535887 -2.0983984 -5.805598 3.938577 16.979595 26.852087 -23.451027 -7.14163 25.207455 -24.193945 3.9992456 15.45334 -0.5912631 -24.975357 5.320699 -6.918861 4.3487544 19.260204 20.592024 23.527817 -12.633303 -13.962067 1.0652063 -22.09258 -10.323366 7.4126487 -11.459242 30.602467 11.36168 -15.65921 -3.182636 5.941785 12.353983 12.234829 -5.95518 0.9469204 -7.695963 23.923891 10.429204 -3.332399 -5.195689 2.4383087 -2.9485924 -6.4856234 -1.118587 15.929909 2.105794 -2.1230254 -3.3076763 2.3115544 -0.59576523 16.163061 11.784641 3.6496258 -6.1236935 -4.6157346 6.7739863 3.0929348 -2.877191 -2.7156067 -1.9921184 -7.484714 -9.989716 12.426577 16.90986 2.3319478 3.6337392 2.9943564 -3.5859017 12.3016205 13.26974 5.2985706 3.9259994 -1.2826214 3.713759 0.81560206 12.663507 -5.786837 9.011881 12.447584 -1.0177497 -3.8541229 -9.478208 -8.211284 8.14585 -16.597212 -10.132684 -5.704539 2.970893 0.7941607 -1.5845312 0.34920448 12.770961 -7.9501915 -5.7742577 0.3308866 1.7103684 17.324022 -3.8981268 -3.283495 -5.542261 4.83033 1.6882396 -1.126121 -4.949149 12.364271 -2.606776 0.7142186 -8.882085 -4.1830006 -2.312308 14.533806 8.12553 5.0137453 1.219179 -2.849725 8.042155 4.3681145 -19.520296 -5.124204 -1.6201245 -2.982901 -9.123234 -5.1021595 -1.4550579 6.522083 -2.8261626 9.0256405 3.245798 8.517695 -6.760184 0.3488618 5.0286713 12.371131 -2.2317774 23.113781 5.2877264 -2.4118733 -11.968499 -0.74427813 1.8610232 0.31237844 -5.4977717 -7.86061 1.5651504 12.933973 -10.316322 -1.0846543 -6.3124127 9.584754 -5.4579124 14.876672 -4.070961 15.642551 -7.4563074 1.2021525 -18.7677 -3.265139 8.371325 6.298193 7.4192033	4-methylpentanoyl-CoA is a methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-methylpentanoic acid. It is a methyl-branched fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from an isocaproic acid. It is a conjugate acid of a 4-methylpentanoyl-CoA(4-).
3000226	4.111655 5.610172 -0.97037905 -4.196702 -9.110208 -8.305803 -4.21096 -0.96418375 4.485527 11.187727 8.001032 -6.568794 -2.3782218 9.757169 4.088197 0.66689223 14.129534 -3.839541 -16.452398 3.7128062 -2.9909735 -16.465687 -9.057749 -3.3384798 -10.270413 1.1631976 2.2139826 19.751232 -0.8911256 -9.688326 1.4751103 -0.05756423 -1.3353357 7.8030477 15.418811 1.2989907 -2.830062 8.100096 -3.4988763 0.69487053 -6.407602 6.471165 11.733121 -5.864032 -4.242975 -1.0474175 1.3152448 0.90861344 -1.7823478 9.248367 9.32204 -8.4457655 8.04011 2.725203 6.757068 7.2578645 -2.288881 7.7310166 -2.474133 -2.813274 8.098581 -8.46718 -1.4298894 17.392 -8.196191 -1.8235719 6.205083 3.0851138 5.028574 -4.7524366 -3.3947406 4.971739 -14.314154 0.16702111 3.49257 -5.33527 -7.7580523 11.037036 5.380807 4.155962 -7.6678233 -3.1110864 -2.4957168 9.14591 4.6613274 -7.4064636 4.54464 -5.4493523 11.869333 -3.2162082 3.2985148 -0.42808485 -0.32312474 3.9247873 -3.1111317 4.5674486 4.8084064 2.080088 -2.9297864 -7.0228863 5.3213844 -9.99279 -10.356592 -1.2720627 5.4833207 7.063476 -8.504245 -8.930372 -3.0067792 10.0186615 -8.531996 3.8039837 0.39972448 -2.5405915 9.110392 -8.28705 -0.7657808 3.619505 8.293101 11.010651 4.1406207 3.706829 -1.1341197 -2.675668 8.332186 -16.967552 13.911341 7.3159456 -7.361187 11.097718 3.679781 2.7356243 -16.552774 7.975423 14.622105 4.2831597 3.8543553 3.2924435 17.560219 12.867357 -8.4577265 -0.48099786 -2.412475 6.101882 7.0355372 -14.882887 -8.454177 8.564807 -9.696351 0.767941 -4.9923882 -0.21830948 -13.56924 4.9645605 7.370036 -1.5228213 10.748604 8.875989 14.590557 -7.376699 -14.801755 3.5212982 -5.8172545 -5.970249 -10.235441 -1.949688 15.01809 9.6137705 -13.025986 -1.9156805 4.837597 12.064895 1.67355 3.926521 -5.42843 -4.160127 6.89295 14.488467 -3.8603559 -0.29973662 -3.8265188 2.478487 -12.886804 0.21417102 5.823653 -0.5523307 -7.5361114 1.066009 2.5111375 1.6699326 8.351002 10.811588 6.6281266 -6.2857227 5.7028856 2.8505487 10.9650955 0.70975083 2.9218607 5.9668717 1.2481518 2.9019246 6.1276164 12.073392 3.6358988 3.1118171 7.1513906 -1.5732251 3.8112853 7.518694 0.6042146 -0.18943885 -6.639438 -10.221649 4.426113 3.399951 0.7363738 -3.5460413 4.4597387 1.7148885 3.5654063 -0.29682598 -7.116356 4.2072453 -4.575016 -5.8673515 -5.41048 5.1787453 1.1280254 6.855941 2.482333 2.4594228 1.1180396 -3.8609254 1.9674828 4.6918406 5.5054274 -1.885364 -7.5127363 -12.257376 -5.368766 3.596944 -4.609422 2.1897104 -4.095814 -2.5614533 -1.4499444 5.698126 -4.877575 -5.0071564 4.6993904 0.9109406 -5.217193 3.6443098 2.054305 7.3339486 5.5501857 -6.565465 0.7626114 0.8336563 -7.823384 -3.3920462 -5.6060634 -1.6298832 -4.3182626 -1.18631 4.4224167 -0.17194277 8.018923 -3.830712 -1.5302079 -2.3540707 -0.88374066 9.897728 8.010877 1.8133746 -4.293542 -0.7197852 -1.061683 -4.043314 -13.70232 0.1743404 -0.1609483 0.11455351 0.67925984 -8.894009 -9.74096 -2.0530608 12.962236 6.1256285 8.392828 -4.0894685 16.68033 1.7690094 -4.975306 -17.40159 1.8760444 -2.922585 5.1312084 7.896442	Fusidic acid is a steroid antibiotic that is isolated from the fermentation broth of Fusidium coccineum. It has a role as a protein synthesis inhibitor, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an Escherichia coli metabolite. It is a 3alpha-hydroxy steroid, an 11alpha-hydroxy steroid, a sterol ester, a steroid acid, an alpha,beta-unsaturated monocarboxylic acid and a steroid antibiotic. It is a conjugate acid of a fusidate. It derives from a hydride of a 5alpha-cholestane.
71297726	-13.822495 30.916534 17.43691 -3.2703981 3.6116083 -88.69827 11.058227 -1.9290617 53.772717 19.965532 -1.1194918 -21.162664 -42.25279 26.381102 23.505331 -13.211749 23.81616 -40.293327 -106.1406 50.815174 -26.239046 -69.106804 -50.935783 -22.73981 -40.302704 9.837853 12.944951 28.200403 7.01356 -28.74792 11.092439 -9.092168 13.492002 39.911808 75.32031 1.2739383 -22.792833 47.158333 11.469452 0.932985 -48.276188 20.231724 -8.563458 4.787033 -14.274465 -1.133006 -4.437784 31.694256 -4.811635 94.95549 33.441704 -14.432519 45.97325 8.315503 71.002655 0.3070405 -17.192522 44.944668 -17.094954 -10.104133 20.785875 -32.489536 5.328346 24.862265 -29.132023 1.0949033 21.654877 17.378113 -1.9176445 -33.567043 3.4365695 20.617834 -49.64168 20.040922 -0.8050868 -29.499735 -79.24612 49.95041 -3.438954 11.946889 -45.901993 -32.746323 -24.994778 13.999353 26.612497 -11.97465 39.95791 12.292741 37.22333 -15.490983 -7.151451 0.3118182 -1.0055972 18.486776 -9.962503 -21.71758 40.140427 12.057721 1.0663593 -16.959198 44.588146 -4.0485234 -62.19099 -2.986397 39.72889 18.225452 -6.9682493 3.2749472 7.5056543 25.44095 -34.090454 27.864807 15.189024 -8.090337 65.69603 -42.714886 -18.848948 24.935282 46.45981 36.273716 41.71625 15.644281 -50.37725 -16.825949 31.883856 -89.45398 75.58506 36.730896 -55.4717 37.772667 0.66752887 19.99233 -58.413616 77.06091 95.200615 20.105978 22.066275 -15.761777 72.06036 62.476315 -36.40411 -1.7499907 15.141758 20.965185 99.82119 -37.14936 -34.004826 74.8141 -57.32104 9.260154 38.57983 19.30928 -43.49157 19.280022 0.5457922 25.175194 82.417725 46.114872 90.43069 -19.936533 -84.975006 3.8231006 -40.973427 -2.743406 27.516994 -12.447641 124.924675 36.550323 -51.652683 0.21135853 36.73371 50.73689 37.672253 -9.834125 -14.632593 1.0855162 61.39212 59.259007 -15.281669 -10.985771 -47.5172 10.755924 -44.404903 2.037577 5.481215 -15.809058 11.364564 -35.702686 15.989638 -3.9440093 30.681612 23.84335 12.271798 29.771696 4.7576127 32.0259 8.187108 4.4968343 10.362286 11.346349 1.7002223 -8.434191 24.547544 61.900177 23.170013 -4.997537 -9.589492 2.9726417 -3.2487454 35.70762 8.854806 -13.50785 -33.631283 -18.35954 -23.096685 39.3346 -10.924866 -0.10405871 22.112356 -25.763401 -9.718013 -1.168493 -4.875744 42.63108 -19.411623 -41.944004 -44.31635 15.83201 19.336536 24.331776 -1.0040032 11.438772 10.894898 4.5224037 -9.610226 7.872919 48.241737 -4.3666024 -63.646763 -28.601551 -12.61519 -4.482998 -1.0776732 -13.428279 37.526524 10.327056 8.078956 -32.991817 -12.407455 -9.404783 15.873365 15.392978 -27.523571 25.815968 27.400255 37.993446 0.85917425 -66.037895 -28.37355 16.567701 -31.071556 -29.42616 10.73047 -7.492471 9.892891 -18.770674 31.185675 27.056171 46.63094 -11.314111 4.6598077 2.139942 7.6856275 5.169058 68.36293 62.055054 -8.729273 -30.68812 34.32727 30.433382 0.482235 -12.216822 11.47037 2.7161858 44.466835 -40.76326 -25.740646 -17.349203 54.731903 14.446801 25.28704 -28.427996 78.65394 -7.995548 20.693914 -68.611984 -13.089884 -16.86187 37.98696 17.970911	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc is a branched amino oligosaccharide that is an undecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage] and two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear trisaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.
53355457	-6.068405 5.3521676 -3.5071075 -1.854323 -3.5313976 -13.502642 -10.465379 -3.097408 2.4461324 2.906986 13.131019 -10.487289 -2.1863463 21.230623 10.953376 2.3898513 9.555362 -0.068856016 -21.575455 11.681812 -1.2059164 -10.409594 -1.7585783 -6.353448 -4.942967 -2.5287821 -4.4833856 18.847385 0.58489394 -5.4066596 6.6077905 -5.7665367 5.2989044 8.271922 6.517639 4.262452 -0.3767519 6.9027495 0.915109 -5.8184466 -3.8197424 11.202606 -1.238409 -11.881819 6.2847457 -15.270263 9.7682295 -9.333862 4.775107 10.547682 11.74765 -8.254375 9.398227 5.345883 5.033581 3.3470035 -10.134371 -1.9726756 -8.963628 -2.2603507 -2.3308747 -3.55835 -6.739918 12.692223 -2.096907 -3.8123083 4.912389 2.474654 2.9279304 4.170712 0.13034198 1.0515552 -6.343186 2.99031 -1.619278 -4.647697 -18.89664 19.748957 11.447286 13.771079 -5.2626133 -5.3316755 0.6215076 2.495448 1.7521373 -5.833102 -1.6955646 -11.0778475 20.624811 -3.8596683 -6.630256 -5.171826 1.1416934 2.0745633 -0.21430427 3.720289 5.3330727 3.073763 -0.7616955 -5.1588826 3.4099956 -15.009347 -11.857116 -5.6046667 5.490621 6.7961445 -0.877896 -16.42376 3.6185052 5.3742914 -4.3113875 -3.6747236 -8.206922 -2.1258342 14.129254 -7.0896626 2.2477725 3.3728821 5.980673 6.0782804 5.99674 1.6078563 -2.1871326 -0.57689095 14.331161 -19.310974 15.4371605 7.9526353 -9.508536 7.1172056 5.1417503 3.687349 -18.026936 8.716428 18.052309 10.214012 -0.9011681 -2.926186 7.26869 14.964963 -6.713816 -1.6287627 -7.43003 3.6366065 13.939659 -13.970234 -2.6461952 2.152598 -12.942235 2.7181973 8.650478 -2.984908 -22.621418 6.896051 -1.7203652 4.444626 11.9107485 0.07988751 7.848245 -13.943239 -14.04865 1.7764333 -2.9583035 -4.660059 11.144577 -4.9064837 18.856785 15.112501 -11.941437 -5.2606263 6.1454816 7.8675275 7.399232 2.3653157 0.18709998 -5.6467543 6.6047397 10.071037 -7.5144935 0.32827052 4.0946274 1.2717149 -13.181244 -6.0937157 4.8379364 -5.641491 -12.503022 6.1305676 1.5551019 3.2067504 5.08036 -1.7871253 2.9841063 0.2600706 -3.5989726 -3.9431748 7.7955613 -5.0107603 0.96239483 2.2237499 3.2782674 -7.932963 4.6749563 9.645981 2.4104805 0.2728631 -0.9315403 -0.0057961047 6.383333 6.348121 -2.6163635 4.6134095 0.28430018 -6.540979 4.3479924 6.4531693 -0.27481973 5.510512 0.004736811 -1.6118524 7.912205 -11.022408 -9.259649 -0.35164124 -10.120531 -5.235092 6.801012 -0.92828834 4.4905496 -3.5387788 9.539423 14.847923 3.1087973 -5.0257506 -1.3422378 3.5662441 -3.2344577 0.49944806 -5.7980533 -4.9304895 -1.9459058 -6.0920815 -7.1926365 -0.4807473 1.2806429 -3.931665 7.135259 -0.0005664881 -5.8459 -3.4855237 0.9462244 9.653707 7.419164 1.1598988 -4.539341 0.63541025 3.1543052 -9.751162 1.4422532 -5.8403606 -5.7036266 -7.602041 -8.104479 2.3163505 -10.212678 0.15449673 -5.8661957 2.6662455 2.7080057 6.23976 3.699321 -10.393567 4.33926 14.530089 15.849781 -6.6465535 4.9397793 5.681174 2.6499379 -1.3240674 -21.203278 -9.212665 -12.865528 14.900406 9.011241 -9.126098 7.262332 -3.5714107 9.97571 -0.40185013 3.173821 0.04617832 15.739237 -5.388592 3.3329408 -11.742655 -1.399721 -4.7002034 2.21407 13.433633	Ananolignan K is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a metabolite and a plant metabolite. It is an acetate ester, a benzoate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle.
25245574	4.97562 9.377903 -3.1754215 -20.14364 -8.375163 -8.5004225 -7.089688 13.631276 -7.112839 18.84124 18.270899 -11.742525 13.692664 7.3930063 8.333246 -18.330965 9.27484 2.8338146 -28.222418 -13.005372 -1.6894639 -13.794972 -11.747179 -21.067 -11.723567 -1.4043797 5.9822006 36.762848 -13.184792 -15.706884 -5.4370856 -1.5070381 5.6145062 5.3958087 23.605707 11.416425 0.117660865 13.085935 -0.28928488 0.50022435 10.038023 -8.047558 -0.7642389 -18.40433 -20.044476 9.880812 2.144144 3.1389205 -4.5129647 7.9633446 20.750315 -9.604381 21.180128 20.670794 15.201032 -8.816671 -7.444476 -8.142236 -5.918198 -16.204243 13.072654 -15.2671 2.5059083 25.02145 -7.738882 9.313875 7.592523 -8.959224 20.460588 -1.8042223 11.57928 10.675425 -27.657822 5.701135 -7.615681 2.3285255 -17.36126 5.8019285 9.894781 -11.235792 -14.060902 -1.8160666 -7.548353 7.765973 3.1754615 0.40809995 6.423539 -3.047497 16.671225 -5.102315 -3.3741167 8.811795 21.997679 1.7731942 -3.4040306 0.11733636 16.92592 -0.34973633 11.176051 -2.9051933 9.98519 0.6017947 -17.363375 -10.259236 -13.933137 9.063345 -1.69013 -6.0021944 15.580733 13.208656 -11.338908 4.7134867 -25.336481 -3.0942028 -3.599722 -6.6204433 -11.02954 5.16113 14.588125 26.57014 24.309893 2.7056417 14.30045 10.150626 4.9213834 -37.22548 22.250982 23.181606 -2.7251942 22.011747 14.595808 -5.0739784 -22.2015 14.279163 22.124712 -4.854315 1.7666775 7.5827274 42.8129 20.552685 -14.947498 0.15943277 -4.247321 17.285454 15.694302 -53.567425 -4.468935 11.856859 -32.37211 5.030085 -11.039155 0.4432701 -36.520245 12.433577 10.100868 -3.2832565 14.908924 30.241741 37.236046 -13.956503 -32.88367 10.740992 -8.620697 -21.37799 8.137615 -4.3913097 4.4833846 23.055634 -19.791458 6.33789 11.785485 25.634375 -2.3915439 7.3684387 -14.6416 -9.319705 29.444662 20.668201 -8.756164 -14.733403 -0.63936675 2.249309 -18.042704 -3.3412201 18.531511 6.6256475 -9.82832 1.3759954 1.8395978 5.5638 1.2680125 32.80671 10.334242 -8.561087 0.04326631 3.2792463 17.488287 1.1271687 2.3345203 10.482027 -6.7192774 -0.05966928 13.150642 14.789167 -1.1020315 -4.270822 5.9583344 -7.7569036 9.390571 4.514959 -15.600142 7.4587812 0.31290796 -21.11282 7.9533453 -6.86569 7.1807303 -1.8242517 22.7724 -3.5302987 -2.194241 20.739485 -17.254616 11.070045 -29.518879 11.545541 -8.403463 5.3077164 -2.056608 6.019503 1.9917836 7.643654 -10.205324 -14.505857 8.703228 2.4473271 11.990322 -15.2012415 -9.979607 -18.872734 -1.9969646 9.446343 0.95729977 -11.29349 -1.81949 8.807415 -0.3658137 0.9465359 -6.7847047 19.759302 7.7236247 -2.4520538 2.6007543 2.5473597 4.542535 -5.9917326 12.197011 -15.829396 -7.6341186 -7.051138 -2.9524179 -23.772074 -9.0297575 -0.9673831 4.0080376 14.829479 8.178983 7.4680657 11.317018 -7.3728685 -11.454433 -3.9743245 13.18658 5.293285 3.3276935 18.777378 -0.571268 -1.7827414 10.377548 1.2875354 -21.049225 19.660458 -18.085415 -5.5674744 16.146584 -4.681631 -2.224252 -6.2610908 23.332582 17.26215 21.65559 9.829204 12.229516 4.8429184 0.49406826 -13.674611 2.558508 12.658152 7.530458 6.860739	All-trans-decaprenyl diphosphate(3-) is an organophosphate oxoanion which is obtained from all-trans-decaprenyl diphosphate by removal of the three protons from the diphosphate group. The major species at pH 7.3. It is a conjugate base of an all-trans-decaprenyl diphosphate.
92786	7.4196825 4.289917 -1.5742899 -2.5303526 -3.7936244 -5.2015734 -4.740159 -0.6539568 2.1882646 8.43741 6.771999 -5.012574 -1.88909 7.9307714 1.1594114 1.3481065 10.99962 -2.760023 -7.742863 5.9360547 -5.390009 -7.52434 -8.681733 -0.86459565 -9.050874 1.6892781 1.9323598 14.712396 -0.26333025 -5.3485794 1.3512764 3.5861974 -1.5414088 5.5130033 10.644958 -1.3220141 -1.3841681 4.4865584 -3.4728634 0.21552616 -5.8991265 3.2636254 10.954899 0.5104045 -0.38639745 -2.0503922 2.9722311 -2.1128967 -2.6827166 5.4232354 5.308497 -5.059184 4.6922774 -1.769965 3.219592 6.8059673 0.20150909 6.9336033 -1.7665647 0.35889554 6.8873115 -5.8904247 -2.7301922 10.600931 -5.0295506 -2.1714358 2.0281742 3.899896 3.2793875 -3.5747404 -5.2895412 2.6761322 -5.165075 0.12617846 4.7819777 -6.3127117 -3.1154466 7.876311 3.9120245 3.0399034 -4.329242 -2.349429 -1.5474635 8.043431 2.825418 -7.932987 5.224288 -4.7815146 10.889893 -4.775936 5.2951655 -1.4640847 -3.9692678 4.061494 -3.2918186 4.309076 -1.1528329 -0.40076226 -3.5038753 -2.6803873 1.586022 -8.9722805 -8.819413 0.85851693 6.760008 4.4949493 -8.887229 -8.25704 -6.5845633 8.687712 -8.121953 3.4871361 7.0651207 0.42825532 7.4118276 -7.2853107 -0.35516763 0.18543854 5.5308228 7.17377 2.0080001 3.3335304 -3.1260893 -3.014783 6.786342 -9.611047 9.5331545 3.4483252 -4.802738 8.011297 2.6651425 2.434049 -10.13519 3.391697 7.3085165 2.0204692 6.8352675 3.9787264 8.131694 7.4214516 -5.6047773 0.47354662 0.9798433 4.730596 -0.2831792 -4.111117 -5.983241 6.5058846 -4.6420856 0.75894004 -4.153491 -0.24191926 -4.530302 1.7539072 5.933971 -2.5352564 5.8632174 4.108465 6.565157 -3.5205867 -8.630156 1.2286823 -7.249012 -3.5818782 -12.43221 -3.08789 8.744422 2.2646427 -5.3685784 -2.981347 -1.5773098 3.0338683 1.8110487 1.7198188 -3.2241697 -2.5197875 -0.10353607 9.714842 -1.5954572 3.397321 -3.180555 6.3966866 -6.940895 0.7782103 5.02233 -0.26596195 -0.9296211 -2.180394 2.325707 2.6785727 7.950613 6.527359 5.5157747 -6.9906063 2.4716702 3.302213 6.2320933 0.19272605 2.5310795 4.1270304 4.203166 1.9849172 5.438697 6.677937 5.1097126 5.782245 2.8272145 0.559465 1.2028531 6.8485208 0.12038608 -1.9374986 -5.423182 -5.603412 2.6100006 3.7214003 1.3688035 -5.7094183 -2.037579 1.141848 5.4417396 -4.8648486 -3.7273924 0.29014263 2.3692472 -6.488034 -3.9733446 0.65846014 -0.9243754 6.732452 -1.7785366 -2.366237 4.133241 0.021202654 1.7211543 4.9474406 3.1278355 1.0421135 -0.7476995 -7.7845764 -5.4415646 -1.4453022 -3.465937 2.1283743 -6.347773 -1.4360719 -0.8741286 5.8229604 -2.3455477 -5.1643014 2.7129095 0.43646535 -2.047309 3.2465725 -0.053269945 8.626543 5.0553966 -4.593008 0.95082486 1.9910874 -6.5206614 1.7433053 -4.737218 -0.8996535 -6.163023 -3.94953 0.80446184 -2.6483305 5.8432565 -0.7691569 -3.2390435 -1.426216 -3.5162218 5.3545017 7.5037856 -1.8826863 -2.833138 -3.8581903 -2.6866274 -6.7187576 -8.501394 -3.7491655 1.813721 -0.1253203 -1.3392471 -8.591936 -11.625391 -2.225503 9.659847 3.6825356 1.9920031 -3.0058327 11.524865 0.72986805 -3.5528529 -10.915615 1.6076369 -3.1555798 1.7933042 5.3151984	Brexanolone is a 3-hydroxy-5alpha-pregnan-20-one in which the hydroxy group at position 3 has alpha-configuration. It is a metabolite of the sex hormone progesterone and used for the treatment of postpartum depression in women. It has a role as a human metabolite, an antidepressant, a GABA modulator, an intravenous anaesthetic and a sedative.
46878556	-0.19699931 4.730239 2.4100251 -0.022035256 -0.3185128 -13.357571 0.64710623 -0.4267795 8.708741 3.5385065 -0.6838611 -3.121023 -7.2144794 7.1525106 3.4830923 0.29098094 4.922178 -5.5682564 -18.116018 8.007004 -4.6085877 -11.594274 -7.655455 -3.0499234 -6.833312 1.8040845 0.83012795 5.5236716 1.5505396 -3.4351737 1.8524144 -0.8947474 1.8917787 6.0442557 13.107769 -0.42399132 -3.9474375 6.6314454 0.05260697 -0.9062187 -9.146147 2.6101387 -0.20673776 1.0225458 -1.2119076 0.011528403 -0.11293639 3.9462657 -0.108300105 14.03223 4.290619 -3.3680153 7.2107706 -0.47128683 9.858429 1.037917 -3.0206387 7.1994376 -2.9625454 -0.7459471 2.8763542 -4.6465616 0.23804058 5.6239986 -3.7838137 -1.8294095 2.5983033 4.217913 -0.67173606 -6.869344 0.1760774 3.5224621 -7.1726155 3.673254 1.4616748 -5.03806 -11.457449 8.755231 0.12536567 2.0949569 -6.717005 -4.9911666 -2.6358778 2.209454 3.5602107 -2.1359227 6.583 0.5318522 5.5071177 -2.845003 -0.52211434 -0.58234215 -0.31019914 1.0902587 -1.4133492 -2.7626395 5.3444896 1.7070944 0.7363728 -3.8804758 6.2877374 -1.2638857 -9.091803 -0.6727341 8.637854 3.9910107 -1.5930139 0.7885166 0.2990751 3.3169858 -5.7556443 3.4716926 4.5151906 -1.510498 10.63131 -7.4957056 -2.9981527 3.3769817 7.8403096 4.730786 6.2274427 1.9769869 -8.279714 -3.1335258 4.303084 -14.076882 10.596446 4.938807 -9.772004 5.2068686 -0.60512835 2.834693 -9.703674 11.145381 15.095041 3.4197714 4.623369 -1.5837065 9.123067 10.541048 -5.807419 -0.036286235 2.195203 2.5379891 14.033215 -3.0231292 -6.489178 11.456174 -9.242696 1.863389 6.322302 3.5516424 -6.9708924 1.6685572 -0.54123485 3.8343172 13.430911 6.675476 12.835557 -4.087255 -12.956523 0.833079 -6.265048 -0.033448532 2.1169803 -1.5099192 19.465586 5.9181013 -7.913894 -1.1204541 5.712832 8.304728 4.730562 -1.2490642 -2.3893635 0.88091433 8.362169 8.412808 -1.4608177 0.47981295 -7.177882 1.6115472 -7.607045 0.2703436 0.78260946 -3.137901 2.2957375 -6.6066394 1.9815103 -0.9417496 4.596409 4.4951158 1.845963 3.6815894 1.1579149 5.8748755 1.2171997 0.82990116 1.5098768 2.3256834 1.954025 -0.18610308 4.4528675 9.14939 4.626686 0.09871941 -1.9522334 -0.27050617 -0.3248377 5.7529373 2.6057284 -1.2927248 -6.5385847 -2.6599941 -3.8607721 6.157573 0.029451057 -0.2401141 1.8553603 -5.069618 -1.7259748 -2.0766518 0.14498961 6.8034744 -2.778036 -7.3980646 -7.1119046 1.5295368 3.904215 1.4269114 1.531116 1.3728279 3.0576966 2.1846054 -2.7284508 0.5942817 8.313322 -0.4455551 -8.936462 -5.3133802 -3.8280008 -1.4287978 -1.5336883 0.58377045 6.114891 2.0197334 1.2443335 -3.9002671 -1.505686 -3.046208 3.081578 2.3606875 -5.3724074 4.1786547 5.3483157 6.056998 0.67650497 -10.272667 -4.7881436 3.4351406 -6.7137113 -3.5364861 0.8630593 -0.079472795 0.75290775 -2.9121687 5.140449 2.1395247 6.9938726 0.031605367 0.86282 0.40176925 0.296455 -0.9381975 10.890641 9.132348 -0.358015 -5.2462435 3.7661548 4.0369306 0.5917657 -3.316305 1.8605508 0.5585641 5.5344095 -7.612446 -5.2464848 -3.9989476 8.9558735 2.593395 1.2953067 -5.0463743 13.22226 -1.0716628 1.8210809 -11.100813 -0.911986 -2.8463604 4.5757217 3.142254	3-O-alpha-abequopyranosyl-alpha-D-mannopyranose is a glycosylmannose consisting of alpha-D-mannopyranose having an alpha-abequopyranosyl residue attached at the 3-position. It has a role as an epitope.
6324633	0.054654233 15.705538 2.638001 -41.547855 -2.8946996 -39.98253 -6.014496 12.726272 -20.127403 1.4104344 18.752758 -37.13042 0.92724955 -14.124945 -13.830306 -18.873781 -9.87561 -9.847961 -31.403074 13.21553 -37.39297 -20.963726 -10.658912 -30.068993 -17.724472 6.7719 21.861351 23.555943 -17.39987 -28.679733 9.909075 -22.503433 -10.040525 30.931501 20.232351 18.38808 -8.972944 17.407545 -5.833142 39.210438 -5.2468815 -8.496159 -14.502985 -6.970894 -48.003387 -9.726936 -0.5622578 14.606971 -6.1448846 33.442917 25.598875 12.609866 2.243801 20.01647 21.152796 -6.975652 28.691736 6.964699 -5.156615 -17.1203 -5.7834306 -22.919039 37.34014 25.211378 -23.127922 19.174921 29.425789 19.0733 -1.1695606 1.797479 -3.2537472 27.878395 -41.04976 -1.7019469 -20.166931 0.24447612 -22.621271 -2.1900115 9.54473 35.899277 -39.53334 -10.911083 -18.897095 33.226517 26.578476 -20.040215 2.76218 19.354053 35.722176 -0.6860054 -8.704922 4.5424886 -9.9548025 17.825905 -6.221643 13.488346 2.0364504 4.637042 -16.634119 19.346483 13.013688 10.555584 -14.444471 -14.453618 -0.02549512 -17.988564 -14.294681 2.3254957 -7.550347 31.568382 -30.867647 -25.406292 -33.68567 9.869481 7.4803824 -8.408442 9.702692 27.929117 10.556172 27.848421 18.558172 -0.5122874 -19.668308 2.7397578 17.164364 -39.507935 49.14096 48.860474 -1.0526122 12.848302 56.517265 -3.5820327 -30.686256 36.397945 22.533525 -15.782776 -13.41867 -0.7283179 53.669548 -2.8524218 -10.650268 -19.115992 2.124778 23.769688 34.475155 -50.24984 -8.471633 23.962648 -32.60855 -6.4121566 4.6091914 -3.5078266 -21.375935 19.976143 -5.1309485 -8.106064 23.159029 18.234507 32.77578 -18.057133 -38.255028 0.48814216 -17.716951 -34.781033 11.389432 -24.732105 45.321995 18.0673 -21.209538 0.52448297 -14.833255 34.413193 5.382202 9.662125 -7.962455 -22.79317 49.084625 48.426376 -55.740906 -68.10782 26.13251 -4.1342754 -14.872893 18.318026 28.293703 14.114984 -11.025807 12.123998 20.97365 36.7312 30.922653 34.35538 6.7004085 -23.03802 -6.4866066 -0.79959893 15.768467 18.098675 10.297728 -3.057408 -17.336485 -17.665846 10.707984 26.743357 -5.766058 -12.515319 25.013195 17.448477 19.966204 16.221775 6.9474206 -7.4483805 3.1061368 -8.805278 2.426382 20.978146 -29.59485 -0.9764214 13.430458 4.3379683 1.8654493 10.589155 -18.95333 12.810677 -46.581985 5.4268594 -14.172021 11.044009 -34.021805 28.329063 3.9241657 10.687913 -39.594 -16.109812 22.313993 13.541621 26.588707 -2.5210655 -6.0041413 6.157027 11.2501745 14.316091 6.6879883 -7.608977 16.645716 -11.0948515 -5.110043 -4.8512263 -21.452497 11.128878 32.984283 12.4409685 -3.6387072 19.463152 -14.195319 -0.7205847 29.879532 -8.64771 11.738575 1.6141127 12.5304 -21.97066 -10.34028 0.30688426 16.163797 9.95103 13.83908 20.189297 30.67729 -15.194835 -6.328604 -9.215369 6.197876 13.446207 30.502016 -8.488101 0.12431836 8.214076 -7.5184426 -6.0136166 -25.348566 5.7924266 -4.9936643 18.504784 35.661022 5.1498837 0.36262268 8.586254 12.844309 -8.995552 46.482086 -1.5207617 25.03194 -25.768604 -12.7830925 -36.57334 1.2215061 3.046986 11.979935 14.462242	Mastoparan is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, leucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, isoleucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the vespid wasp, Vespula lewisii and causes degranulation of mast cells. It has a role as an antimicrobial agent. It is a member of mastoparans and a peptidyl amide.
3824	-3.3602903 5.342157 -4.1090255 -2.2135022 -0.787548 -7.1030354 -7.319426 4.198909 -4.179717 4.6116076 3.734836 -5.966815 0.0230731 4.6391664 0.92673415 -4.143696 3.1103234 2.2238932 -8.117986 2.859896 -3.8367145 -0.44702393 -2.6114836 -6.0461893 0.8134715 -1.6748438 0.5317929 7.696427 -3.1465628 -7.52095 -3.01798 -3.7058518 1.4680233 2.9525223 -0.53602827 4.168806 3.1531973 1.6488823 -1.6077157 1.717069 -2.4791212 3.2619395 4.835356 -2.2712712 -7.0979095 -2.674831 6.7750316 -2.373107 -1.4006917 1.0051396 8.16898 1.4658028 3.6441977 2.7732172 -4.016985 -2.2234888 -2.8182003 -6.614011 -5.03269 -0.60345304 2.3589818 -0.6771052 -0.47577453 2.59727 -1.8563311 2.6695077 -0.158926 1.022577 -0.28520706 3.9225824 -0.124134034 3.8868003 -2.7988815 1.3713853 -0.74576616 -2.9510996 -2.8912842 5.68325 5.2423434 7.200381 1.73858 -4.5203667 2.4816248 2.7043056 -2.6823297 -1.838474 4.675773 -1.7393721 8.64851 -4.213845 -1.7240798 -4.480261 1.8282628 2.7635872 -2.2895613 2.5477014 -0.5692319 -0.15605068 -6.310379 -0.082279235 -4.558076 -2.2986846 -6.2147465 -1.4782408 3.0393338 0.92973083 0.9404553 -5.09871 0.20181468 4.1476116 -0.6055447 -5.6996174 -7.9496326 -3.462127 5.913227 -2.7795048 4.5913825 2.3606668 0.63406277 5.998828 -0.52921796 -2.162852 -5.209987 -1.3501043 7.46422 -7.025862 6.483981 5.878908 3.0585685 3.118783 8.053597 -0.23030621 -8.406893 3.6208265 7.2731204 1.5576633 -0.8847295 -2.2895753 1.3140914 6.014609 -2.0598943 -0.71188474 -0.13068135 5.0579615 12.470254 -5.2965097 -1.7994407 4.2580647 -5.273701 0.8458552 10.329774 -7.399137 -13.550336 1.7093538 -2.070212 -1.6265066 3.796194 0.63161665 3.558101 -8.028705 -3.9796302 -0.66497916 -8.610169 -3.8600945 3.8261611 -4.645949 13.049487 5.481372 -6.0775576 -3.7116551 -0.82535714 -1.8523397 8.828581 0.7015465 3.0807076 -5.7631397 5.656431 3.0594883 -7.4819446 -0.15913823 8.357849 0.63913596 -6.116509 -1.6574737 4.139732 0.15438974 -7.531409 5.879902 -2.095233 0.448758 8.022299 -0.99289787 0.6108435 -2.8933282 -5.661613 -0.7283411 3.9565701 1.8332264 -0.3168622 1.3564309 -1.1745896 -12.173583 0.5778307 4.199371 1.0148374 1.3916374 3.4351206 -4.7961555 5.9818463 2.7460165 1.9516532 6.124675 3.5830789 2.4701695 4.6015916 1.0139397 -3.615767 1.0949275 -1.4174773 -4.0069513 3.5669034 -8.529367 -6.7548594 -2.8985503 -11.092743 0.6370934 5.2316637 -2.2182372 -1.6410464 -2.5289717 2.7026904 7.7132607 1.8443958 -1.575891 -2.9464953 -0.14910243 -1.1130296 -0.34007397 0.6741854 -2.3900163 -0.5962547 -6.048965 -5.606323 -0.3758354 -1.7499619 -3.3205283 4.152963 0.19071692 -6.6800513 2.837357 6.387367 8.488965 2.8610716 -1.9967369 -5.7601147 1.2455516 4.927772 -4.641241 -1.25192 -6.554295 -1.0499076 -4.3191285 -7.0087185 2.008958 -6.3523426 -1.3901129 -3.313187 1.1583334 1.8707137 4.5826664 2.096663 -3.701065 1.7322475 8.3571 9.491894 -3.7782798 1.5115283 3.2765563 -2.4853654 -2.8535655 -9.66741 -5.8704853 -5.903011 5.6664615 4.488565 -2.3943353 3.9318457 -0.8192376 6.214211 0.6964043 2.2587519 1.1139886 8.425542 -2.9914246 2.6052794 -6.186411 3.3204255 1.3244131 0.29588223 6.120062	Kebuzone is a pyrazolidine that is phenylbutazone in which the two methylene hydrogens at postion 3 on the butyl chain are replaced by an oxo group. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrazolidines and a methyl ketone. It derives from a phenylbutazone.
51432351	0.18298332 6.648441 4.914293 -1.0868357 1.5549316 -19.609943 -0.6183901 1.029773 9.181044 6.9471855 3.8159022 -5.3129063 -11.202827 6.1635017 5.5817046 -0.9562594 3.0073302 -5.801763 -21.519947 11.769582 -11.174912 -13.924993 -14.149145 -4.729758 -7.9345436 6.31864 1.7649981 7.2282715 2.5036285 -3.7522175 3.2707438 -4.0999675 1.0909091 10.051148 20.882608 -3.0806441 -6.2010303 10.918229 0.7961509 -3.3449295 -12.896553 -2.735956 -1.7450564 2.5085618 -1.8517687 0.7442469 1.1966614 6.210977 -1.7239678 22.407852 10.8195 -7.506057 13.398713 0.8962206 15.071611 -1.6374825 -5.884464 8.436556 -7.515841 -0.2142562 4.9097733 -6.4766507 -1.2385961 8.862459 -6.869526 -2.677317 2.0410123 4.5744815 0.49066716 -7.8856688 -1.3564736 4.878199 -9.630949 3.0939982 0.26540154 -6.5040255 -19.09573 11.826482 -0.04749527 5.348258 -11.0362625 -7.8078923 -2.7922153 5.320196 4.3804502 -6.108897 12.219091 1.5944997 7.7590613 -1.0789241 2.3184805 2.2268457 -1.8804493 1.1996517 -7.3348126 -4.850228 5.252174 2.183341 0.962593 -8.543747 9.66859 -0.7978247 -14.369106 -1.0722325 14.452335 3.3058562 -0.5105718 -2.5091982 0.8196643 4.200274 -8.656838 3.7611942 6.0961704 2.2280858 20.324068 -11.484338 -2.853273 2.4591193 14.992078 6.1236296 13.117254 3.4079325 -15.310805 -3.743681 7.923377 -21.724958 18.142052 6.858124 -13.031198 4.853996 1.579225 5.344948 -12.65352 15.621517 20.408306 5.0393124 9.855346 -4.447277 13.167116 13.763921 -7.225619 -1.5204809 5.6747 6.6133723 20.075584 -2.1885536 -4.00026 17.961432 -13.451909 3.194672 9.740546 9.045036 -11.624641 -1.6208705 0.6341957 6.4249635 21.284527 9.639788 16.660072 -3.1789231 -18.821068 0.75069696 -8.545044 0.84677666 4.814606 -5.7393117 25.396374 7.8180137 -15.218729 1.3928356 7.040766 11.249362 6.3525815 -4.8533673 -1.7768879 -0.18155433 11.596935 11.691581 0.36803037 -3.084991 -9.721393 5.435102 -7.984567 -1.0085838 0.880793 -7.143045 2.6780202 -10.723039 7.482244 1.5590093 5.27797 9.40175 -0.5105136 7.4931626 -4.8859773 9.137153 -0.091416314 0.04966885 4.4523306 7.0846148 -0.15579134 -0.54853517 7.4284678 12.616697 7.2994227 -0.4090621 -1.6842755 1.0081533 -1.5413564 10.08558 1.8385801 -3.3702168 -8.879156 -5.1784735 -7.150123 7.9130816 0.16474119 -0.24014008 3.071721 -8.446356 -2.1930466 -1.7993785 2.627073 9.67747 -3.7693186 -12.689789 -14.0004425 0.20720387 0.9596295 7.342343 -0.6610842 1.7659218 3.6341841 5.482104 0.39039546 0.1524381 12.235307 -0.5195329 -10.250277 -2.825219 -1.8547789 -2.8113384 -1.5260348 -2.1876905 6.447505 -0.039621264 -3.7157829 -4.894483 -6.062465 -2.468581 4.254581 1.8636739 -5.5569196 8.327095 9.7941265 9.584093 -0.5422372 -22.828505 -2.0592682 6.9962897 -6.6121874 -3.1806993 2.687232 -4.5503936 2.7219539 -4.4556108 7.1978383 5.208399 12.698759 2.0577362 -0.62274563 0.9995764 0.09898748 -2.501368 16.79054 8.852532 1.5963773 -9.384633 4.216126 4.5690517 2.9162633 -5.516894 -0.42266324 0.98940074 10.626247 -13.357426 -9.19353 -4.357073 13.244953 4.2784343 2.5972333 -8.680432 17.55059 -3.04284 2.0652375 -18.098413 -2.5535717 -6.7327 8.042954 3.2764552	Tobramycin(5+) is an organic cation obtained by protonation of the five amino groups of tobramycin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tobramycin.
126559187	2.2904038 7.7820354 -2.0443823 -1.5817744 1.7979463 -7.0596337 -10.581594 4.5036044 2.162488 6.443968 4.0542083 -8.2933035 -2.8954377 10.8964205 2.6168478 -0.86567336 4.502208 -0.36452925 -12.573959 6.222082 -7.79716 -3.264502 -8.867247 -4.396851 -6.074413 0.3828201 -1.9483777 6.3161273 1.0853238 -4.866333 2.4730823 2.0518193 2.4925978 6.2834516 8.696931 -0.7298785 1.8286839 5.0682163 2.148949 -5.394816 -3.3289168 0.9981041 2.2872944 -0.4114017 -3.6821914 -1.1033962 2.9556665 -1.4718895 1.4643596 3.6032538 6.00267 -3.2623892 4.7175126 0.78331304 1.5815588 0.2392892 -0.680647 -2.8429615 -5.3660865 -3.8665774 2.696556 -2.6366918 1.3010299 4.2785535 -3.8945596 -2.0153556 -1.191603 3.9576619 -0.81489754 1.6607839 -1.5842578 2.2371473 -5.815799 -1.0670464 -1.3561609 0.018024862 -1.5689342 7.9779344 4.761174 3.8362732 -2.3375926 -4.119576 3.0020888 6.194305 0.33114415 -3.3954067 5.4311185 0.76217735 7.629371 -7.562957 -1.1518601 -3.7667756 1.1942469 -1.5752804 -3.1131566 1.6045749 -2.6130517 -1.8537383 -2.950623 -0.25423336 0.40609676 -2.9259388 -6.7164087 0.16172577 6.621079 0.07703695 3.4896913 0.0322131 -3.2793853 7.151337 -4.0349383 -0.31182328 -0.9903987 -3.557835 11.166817 -6.352999 1.6212521 3.339031 8.479726 5.2638564 5.8630414 -2.446073 -10.746578 -0.09049556 6.584914 -5.9310675 14.366826 3.8981674 -2.1873617 6.1474714 4.103829 1.9783697 -10.448099 7.4144897 12.997688 2.9413786 3.3523114 0.39784542 6.614505 7.387328 0.23330057 -1.7580601 3.135881 6.210079 7.493133 -1.8466079 -6.0778775 10.312912 -8.895524 1.860268 6.6207395 -0.91401875 -9.643025 -0.02510639 -3.5260267 -0.034928367 9.424154 5.718912 5.004327 -4.952526 -3.4092972 -3.6421804 -10.530699 -2.9260705 -0.34683403 -8.179268 14.373974 4.095769 -3.4335315 -1.5560228 -1.2213651 -3.2319343 8.638286 -3.7791927 4.6576533 -2.4978325 0.4919523 0.018456459 2.0761216 3.5828183 1.5682735 0.5263824 0.8823325 -3.0924947 8.248666 -3.4419146 -2.855787 0.13469124 0.30021572 -1.3013827 11.094447 -0.8703192 -2.485101 -2.0073886 -3.0565379 1.5459273 -2.3075898 -4.331578 0.92083174 2.0339477 6.168603 -3.4721873 2.556339 4.244165 2.1717978 3.900249 2.127297 -5.7184877 5.6611533 4.7767744 0.9975655 5.7051992 2.3857207 7.2951612 2.4226978 6.2569213 2.017031 2.4391837 -4.6955514 -3.805475 2.9189374 -15.7401285 -3.706189 -1.9929608 -6.4020495 -4.748798 -0.7362396 -6.77578 2.881848 -2.0877419 -1.8377471 4.501396 1.5246284 -2.0495005 -0.4656391 3.1202316 4.989705 1.5308235 1.160921 -1.8382859 0.06470803 -8.4614525 -5.6989875 1.2800205 -1.3240741 -1.5968832 1.4345156 -0.119085245 -4.793758 -3.9336433 5.2468796 4.0809345 5.9224367 1.3992867 0.21078496 4.566462 2.4588494 -10.226843 -1.0935876 -3.982436 -5.6265254 -1.0430071 -5.032985 3.6965091 -5.1798434 -2.8089094 -1.1352605 -0.084140405 0.56510305 3.7923784 0.23145957 3.0733087 0.5843698 0.23872432 11.981415 -4.049774 3.4231162 -3.848014 -3.3962977 -1.0536904 -1.0914792 -3.7468092 -0.050574645 1.6754384 1.821039 -5.1248612 -2.7420888 -2.4696498 -0.080226 -2.7898648 -0.33558872 -1.6446786 8.266312 -3.8985631 0.09831767 -7.337225 1.9706551 1.3389056 -3.2198293 1.4521157	6-de(cyclopropylamino)-6-(3-fluoroazetidin-1-yl)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-fluoroazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
20849233	3.8937473 5.8990426 2.3456004 -4.2818666 -1.5249451 -5.969656 -4.305078 2.6186442 -6.061892 7.1553607 9.350855 -5.582452 2.639076 0.8024182 1.1677932 -4.908669 3.575742 4.403851 -10.853439 2.078659 -2.3210547 -3.6370795 -2.37259 -8.908538 -4.6720653 6.3614097 1.9197012 10.785773 -3.17639 -6.336858 -0.5506196 -5.985101 -2.0538397 5.2863584 12.320404 4.8599143 -1.3741713 9.743266 -0.8360794 5.015824 -0.43374738 -7.139758 -0.46046817 -1.2041415 -7.5385475 2.4723005 -0.45423633 1.9356756 -2.2555761 5.3155446 7.70779 2.9584618 7.6470933 5.769808 4.485957 -5.2056823 -0.7937402 -0.27903354 -0.36007696 -3.0638578 0.63719857 -8.365438 -1.6124351 10.628229 2.4650636 0.27242628 2.1508157 -0.25785577 4.9103246 -8.89308 2.720276 -1.345049 -4.9525824 1.6452943 -1.1599319 1.9678111 -4.0468965 7.669004 1.9161665 1.3311667 -4.321134 -1.0082662 1.8907634 7.8799577 1.7059536 -0.3045583 0.445965 1.1786606 7.581295 -7.4592505 1.8122625 4.862637 6.5285897 -2.1769338 -2.8042471 -1.3457049 0.78906715 1.0374502 2.8386497 1.9003837 3.950643 0.9788735 -5.91385 -0.6758466 -5.9171886 5.6555243 0.67008865 -0.80624557 4.0562086 6.764514 -4.61228 2.44248 -9.006925 -3.8975704 0.9840594 0.7555286 -5.000531 4.8327847 7.3285084 8.804171 13.072323 0.95158494 0.5770012 -0.35576725 7.4860725 -18.064611 9.0416765 11.233789 -4.4632645 9.254794 9.393381 -6.6290407 -4.8817935 4.158256 8.940842 -2.232042 4.8572197 0.646402 11.628644 4.8155375 -3.0561652 -0.04588694 2.4882054 5.7126923 9.877684 -12.458135 -3.3234255 10.239868 -8.098895 -0.54005337 0.37747997 -0.5418754 -10.352161 0.98700637 -2.4634993 2.286536 3.030819 7.753792 13.755703 -3.4493055 -12.643922 4.6333237 -2.6581929 -5.885351 7.9227333 -0.8980144 5.0831304 9.966502 -5.1799955 5.3323865 1.7031426 6.883814 0.29341727 2.4500923 -1.1737716 1.1923127 10.898239 4.0374713 -5.364282 -4.9188213 0.18044034 3.278046 -4.7895923 0.5504436 6.3191996 1.6249424 -2.5880141 -1.7621006 3.9545417 5.9741087 2.1278157 9.986367 -0.51486564 0.10117407 0.62396085 5.4546995 4.352172 4.170988 4.8670063 2.3909845 -1.9702332 0.5707319 3.0855455 3.0913792 3.725946 -5.125517 0.6626499 -3.5907521 0.95765156 -0.78979814 -3.25084 0.8491776 4.4554462 -9.434493 2.6176348 -2.4172218 -0.46019664 -5.7922997 5.5081525 -4.0535064 -3.2499104 6.8826456 -5.5136566 4.8800325 -14.504139 2.3110175 -7.3827586 -1.5820746 -4.4780703 4.5644674 3.7128222 0.93504393 -1.398968 -3.9002407 2.1343484 0.28421658 11.350168 -3.1012268 -7.4605966 -4.9311543 -1.5784477 -2.1499455 0.51146764 -2.5694056 1.6350026 3.550805 -0.51614183 -0.6259907 -4.2366085 8.831796 8.655837 1.3728684 -2.2217453 2.5595205 4.510523 -2.240775 8.599459 -5.137328 -8.590789 -5.238632 2.9209862 -5.387768 -2.1793983 -3.310794 2.4417644 1.4199183 5.1582966 -3.7385914 8.499562 -2.5222144 -5.285172 -1.5024949 2.336894 2.3491094 0.84640366 11.782992 0.12700585 -0.5602379 6.056807 -4.1341543 -5.8883314 3.989852 -2.8796222 -0.1773043 7.1310043 4.611276 -0.07647883 -4.6312013 7.909239 6.4852996 5.893809 1.2507445 6.6136627 -0.7936297 4.168721 -3.7345996 2.9279282 0.9093374 2.1338277 2.9374638	11,12-EET(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 11,12-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an EET(1-). It derives from an arachidonate. It is a conjugate base of an 11,12-EET.
72193832	8.280154 23.609818 5.5490823 -14.222677 10.84055 -29.333164 -4.4382534 22.322443 -0.7720566 16.009495 19.18038 -24.535105 -0.9509016 4.0041676 3.187313 -11.967533 3.5449672 6.1925206 -42.26333 12.741892 -26.131306 -21.601803 -17.778893 -32.23227 -18.311312 16.908834 4.653755 26.371597 -13.880417 -18.43092 2.0379472 -5.368298 2.3864 21.909761 25.795172 14.468419 -3.459471 36.00724 -3.5729852 11.711979 -15.687035 -10.572905 -6.042824 -9.253472 -30.757498 -1.1429018 3.0879319 4.469048 -2.385323 18.568722 27.432243 4.724639 18.291948 16.885845 23.541853 -14.858584 5.2985544 -1.9420155 -6.433152 -16.699514 1.9050331 -25.99967 13.251697 31.443594 3.9189394 -0.8257279 3.711485 -0.045497354 7.9543915 1.8398515 -0.4744689 4.058351 -24.980177 18.020594 -2.9852448 3.9218712 -17.010355 16.0622 6.6700625 7.6356516 -17.5692 -11.326187 0.44173098 17.065428 4.806395 -3.9292426 17.636171 9.949335 30.604448 -16.802162 -1.0574768 6.754075 13.957886 1.557457 -4.307045 -2.2571251 14.915644 -3.3351533 12.636274 13.66308 17.089819 15.68335 -17.608316 -2.8179836 -11.234582 4.4875116 3.5351386 4.085418 11.786351 32.778065 -23.157352 4.278028 -20.899708 -4.118587 15.728697 -5.077863 -4.253968 6.807784 20.398516 24.823282 30.537874 4.784552 -35.157513 -1.2341938 14.610321 -37.247696 35.43339 27.102737 -2.6801677 26.442348 27.117313 -8.283476 -21.612806 23.83785 33.89735 -4.224016 13.711941 4.4737754 41.926666 13.242285 -11.028177 -3.9406564 5.0655646 22.220736 40.25375 -39.739605 -13.22918 38.771454 -33.096684 6.0653634 20.853432 -0.27243382 -30.302633 8.161284 -15.414513 11.188998 27.211262 33.32441 40.417698 -11.427634 -24.114874 3.3457813 -29.319513 -18.621521 17.784117 -8.337184 36.835148 22.57265 -19.597162 6.7688203 11.106681 22.21572 10.405315 -6.020552 -1.7693805 -7.076556 40.285946 14.778706 -18.665443 -21.180548 2.8540316 -1.053935 -12.12578 -0.46721798 24.31674 7.9633822 -4.371988 -3.77698 10.698473 10.253357 18.18159 26.68959 -1.784342 -5.181763 -5.9893193 9.901516 2.4463356 5.254024 4.250149 -0.12101476 -16.641912 -11.910723 16.381721 19.336573 5.823293 -7.9876065 3.2311752 -3.5266817 11.672048 13.534293 -0.17157903 3.3278353 7.3485765 -7.8257766 0.37128088 10.485892 -15.492717 6.925334 22.852488 -7.1875978 -8.190954 -1.848367 -13.05622 13.501822 -39.10135 -7.585374 -12.438006 2.1358755 -6.8969283 8.768046 -1.2685308 14.792558 -14.210262 -10.311581 0.043223977 2.0881267 31.315712 -2.3927789 -8.437143 -2.8180947 4.491408 -4.761116 3.2761962 -8.496502 17.14145 3.3400614 4.419614 -13.0676565 -9.038226 7.7438064 21.158665 6.4824233 3.5374653 4.4077797 -1.8969483 4.5278583 11.257577 -30.285204 -14.377731 -7.26495 -2.0605767 -16.27432 -4.3516293 -8.189628 13.552857 -4.2909794 9.224436 -7.079963 18.272198 -10.046074 -6.8205686 0.38284022 12.903483 0.13989787 22.320631 19.409199 -9.621983 -19.444107 9.493364 -3.9807854 -5.1105986 -8.748245 -11.551191 -2.739945 22.717745 -5.050312 1.9739617 -6.143198 16.265566 1.102049 23.114338 -1.3131597 21.52235 -5.7923923 6.3772693 -27.402758 5.615252 7.278174 12.052494 14.077783	(R)-3-hydroxytriacontanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxytriacontanoic acid [(R)-3-hydroxymelissic acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a triacontanoic acid. It is a conjugate acid of a (R)-3-hydroxytriacontanoyl-CoA(4-).
70547	-2.5826879 3.1621096 -0.5778143 -1.5667409 1.8979123 -4.5703783 -3.2352302 2.1843457 -2.351861 1.9168904 2.233176 -2.2000828 2.1059794 2.7152705 3.1056821 -2.0528991 1.9525685 0.9740621 -5.697277 3.398797 -3.4185576 -2.6874428 -0.9763896 -5.292201 -0.38824168 -0.11546816 1.4109166 4.5612283 -2.2419822 -3.3256783 -2.1760964 -1.5353568 1.7922019 1.5566696 0.7878168 3.598022 1.7170293 3.684462 -0.64447165 2.2491195 -0.91782033 0.7832651 1.1249802 -2.0860746 -2.5716228 -1.4008269 3.7878325 -0.17440689 -0.6854107 3.0028775 3.5896292 0.7380008 2.7651188 2.314944 -0.1280652 -2.880694 -0.5432383 -2.879652 -2.579984 -1.0784895 -1.1883335 0.59092563 1.1906378 0.87216794 -1.7262704 2.2839687 -1.4978919 -0.08991845 -0.24506839 0.8181887 -0.21890001 2.7738614 -2.7631342 0.10330993 -1.0785024 -0.53906024 -3.669504 2.06807 3.0796654 5.089209 -0.10327442 -1.5616301 -0.04563026 1.5318825 -1.0969832 -0.74383426 2.2527723 -1.5226079 3.6701324 -0.6197796 -1.099213 -0.35787642 0.020188272 2.1111784 0.26517373 0.23068963 -0.09784505 -0.2540615 -4.5744157 -0.5436123 -1.2865392 -0.72871065 -3.723869 -2.2128773 2.2091453 -0.23856004 1.3626338 -3.7598596 0.68562347 2.7499256 -1.106964 -3.9414113 -4.353902 -0.8955169 4.8081813 -4.119396 4.0480537 1.8702347 0.48812607 5.767254 1.8385669 -0.42693686 -3.7656887 -0.20125014 5.003487 -5.368321 3.6502805 3.4967132 1.0184875 3.8079393 6.053903 -0.110032976 -6.0631332 3.0216115 5.3119802 1.3353611 -2.1246803 -4.293484 4.438641 5.957514 -2.8130143 -0.5661517 0.26970133 4.3818884 6.9680834 -5.9760127 -0.5134258 1.5897684 -5.9683704 2.3724308 4.679462 -1.4857279 -8.127816 1.793551 -1.036392 -1.0502826 4.2678356 0.4569971 3.4359312 -5.774094 -2.6140745 0.7756734 -2.4365668 -4.454406 4.0681767 -3.2861452 4.5736647 2.9840124 -2.9945776 -0.88436544 -1.6696353 0.6860255 3.5602179 -0.4741029 2.2041233 -2.975204 3.776148 2.3386686 -4.318079 -3.4202318 6.9364843 -1.0953466 -2.5632443 -0.08143116 4.309203 -0.15722156 -4.6732936 2.3425126 -0.8370804 0.21934423 6.410405 0.6540468 -0.5300862 -1.462608 -3.5360336 0.2714401 3.191223 0.28160098 -0.49814218 -1.3312312 -0.242208 -7.164419 2.3727963 1.8482826 -1.4719964 0.38567775 1.6697743 -0.15910877 4.0621996 2.8656535 -1.1161162 5.0690126 1.3525541 -1.2831361 4.0832396 1.0809746 -3.2158577 1.3956612 -0.46515754 -1.8254168 1.2050537 -1.4891808 -4.0248694 -0.97018397 -5.768227 0.9780334 1.9810401 -0.31767184 1.129093 -1.342217 -0.5477489 3.6300247 -0.13042906 -2.1705287 -0.6375971 0.25925574 0.26228982 -0.09966543 0.7247913 0.131356 2.4895253 -2.033328 -1.7130811 -1.3396492 0.40363997 -2.2693644 2.0819323 0.078237265 -2.2820816 3.0960917 2.96575 3.3477657 1.696191 -0.3033474 -4.528883 -0.36255348 3.4833918 -4.8854256 1.0299822 -3.8118188 -0.20465602 -2.9181635 -4.4656925 0.9804726 -3.7304285 -0.19107415 0.51804125 1.8785557 2.1333027 0.519411 0.6574782 -0.5222738 1.7429667 6.4957037 6.4540014 -2.5963757 1.9207859 2.137252 0.064448446 -1.261097 -3.890196 -3.921382 -3.4259303 3.3818583 3.2730336 -3.2925038 2.895188 0.3327226 4.2080483 -1.589696 3.9482322 0.88181365 4.4756207 -1.6129788 1.1639259 -2.823067 0.8184962 0.6584108 2.3592308 2.87201	N-acetyltryptamine is a tryptamine compound having an acetyl substituent attached to the side-chain amino function. It is a member of acetamides and a member of indoles. It derives from a tryptamine.
5496796	-2.0463395 14.580075 1.5384983 -2.146811 1.0112414 -27.242325 3.1800718 7.198306 13.061995 2.8684845 6.2818413 -10.687278 -6.0279937 11.213769 2.2708259 -4.45269 5.132973 -5.6048594 -30.521326 17.014927 -13.980087 -17.3124 -14.763203 -9.103351 -12.598378 -0.19016752 2.6639922 12.152068 -2.7136078 -11.572334 1.5042301 -2.9270797 4.5340734 13.207819 20.029024 5.259635 0.3734231 11.520925 0.1738236 0.597266 -9.484568 8.186662 -4.773904 -5.3409534 -13.04079 -1.3276554 3.716821 5.5851793 -0.6072824 16.22403 16.833006 -2.7509568 8.523353 7.1672153 17.410843 -4.610984 -2.0516083 3.7734413 -8.340836 -5.9903455 2.9085488 -7.5991907 8.474636 11.460377 -11.036557 4.6824274 7.404758 5.985977 5.026921 -4.6243677 2.8367958 9.558248 -18.460829 5.6127014 -3.1462357 -3.8190045 -22.138079 12.238593 2.3394136 8.748243 -11.206823 -11.288846 -4.224688 5.7738056 2.6097736 -5.877181 10.88821 7.614991 13.719132 -6.5125012 -4.338797 -2.8800917 2.7105694 7.571019 -6.4325 -0.4379812 12.49727 -0.83273304 0.30999795 -2.1297948 9.775666 3.3522966 -17.471262 -3.6109324 6.531841 -1.3884587 -0.7505721 -1.6925849 1.1464729 13.649259 -12.709205 -3.9653425 -4.0419974 -0.69363195 15.975815 -7.3167763 -1.8095105 4.749014 12.248794 11.004146 12.443232 1.3221861 -20.574854 -3.9868042 11.054469 -22.340101 27.16958 15.357697 -8.0314045 14.43547 8.196081 5.9543314 -20.737997 20.850393 28.67437 2.406968 8.1818075 -0.899995 24.278402 17.383724 -3.6714633 -3.9508524 2.933623 9.878934 30.063404 -14.456418 -6.65324 23.679493 -17.281103 1.2966425 13.130049 2.5582902 -22.574463 4.0165315 0.10595284 5.8007016 22.29605 14.051731 21.785374 -9.760958 -18.964834 0.53707564 -19.47156 -5.5376425 5.847608 -10.937381 36.043816 10.353292 -16.2054 -2.5609322 7.9911804 13.188991 12.709572 -3.845301 -2.9049644 -5.698117 23.582468 14.814789 -2.6616385 -2.5219336 -5.0920863 0.09489739 -11.437027 1.7002869 8.406091 -2.6065602 -0.04324708 -5.5711465 4.1325207 -2.5558102 14.6379175 8.745116 6.9759345 -1.0204784 -2.437185 7.609251 6.2947583 -1.3469355 -2.7787843 0.31808472 -6.617951 -6.7087183 8.936516 17.498205 7.192221 3.6395965 3.0451124 -1.8725128 6.374878 11.755274 5.2957406 -2.5321124 -7.0785923 1.3651167 -2.646326 10.297948 -4.986814 4.1931133 9.576876 -4.2649474 -5.0919433 -6.5203314 -7.112236 8.326542 -10.159073 -10.269721 -10.767504 2.900775 0.6317758 2.7493358 1.517092 8.577041 -3.0057821 1.0025918 -3.4414697 -0.8114687 13.369337 -1.6648871 -12.787922 -5.8091946 1.5626702 -2.0560706 -3.365847 -4.788764 10.520506 -2.4530723 0.99538565 -7.683384 -5.078964 -2.1737905 10.513625 6.8992224 -1.0641787 5.334928 1.5217773 10.213997 1.5267894 -17.401878 -4.6050186 4.3129845 -5.4160376 -7.0141144 -2.2031865 -0.63192844 2.2141047 -4.2860007 7.4551797 5.2959237 8.715895 -5.2960625 2.648863 1.4769408 5.5857697 -1.095788 21.025528 12.307899 -0.6993522 -9.654235 2.506842 5.6185875 -1.4416203 -6.2154007 -3.6740232 3.741666 11.974979 -11.435847 -4.1428533 -6.0771775 11.815825 0.011469677 8.975753 -9.704649 21.057308 -9.369371 1.9566686 -17.110403 -7.6184435 -1.5426462 8.74946 7.200655	UDP-N-acetyl-alpha-D-muramoyl-L-alanine is a UDP-N-acetylmuramoyl-L-alanine(3-) in which the D-muramoyl fragment has alpha-configuration at its anomeric centre. It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alaninate(3-).
439279	-0.060578536 6.4238186 1.8857634 0.3266402 0.47761193 -11.506038 1.6062579 1.2959884 6.0866513 2.7147872 0.65663236 -3.739488 -5.062008 5.368291 2.1200476 -0.88389367 3.1213923 -3.1364908 -13.199064 7.2757607 -4.077581 -8.005005 -7.0852933 -2.2916236 -5.9637847 1.1602643 0.55453026 3.1424062 0.53759855 -2.461584 0.4550941 0.36524922 2.1685786 4.722128 9.608164 0.6808981 -1.0787721 4.8431177 0.58203995 -1.0346237 -6.538853 2.2337863 -1.8677773 -0.5402695 -3.5394287 1.1464772 0.890786 2.4137895 -0.63750666 8.730358 4.878032 -1.5341923 4.64468 0.7431961 7.791786 -0.3401583 -1.7260746 3.5839698 -2.9927328 -2.5375853 2.1789286 -4.4358664 2.173357 4.787475 -2.5379648 0.41475675 0.95046324 1.8844357 0.17110683 -3.3386803 0.50247306 3.5838413 -5.9421678 2.99121 1.1335869 -2.00793 -8.222801 6.12632 -1.03482 1.0797032 -2.7249446 -4.1437244 -2.5329351 0.6575394 0.8797999 -0.59446555 6.561477 1.2622962 4.2766933 -2.3013866 -0.71584636 -0.9289877 0.6211433 0.30109113 -1.0700308 -1.7592082 6.2074285 1.1327578 1.3564067 -1.5997014 5.515114 1.3303943 -7.536597 -1.0835353 3.4802482 0.97763735 0.252415 1.6911042 2.3868625 2.7173085 -4.8385406 1.379664 2.1334364 -1.0265026 7.5035276 -4.55271 -2.151865 1.3134183 5.067545 3.7759743 5.516778 1.5560613 -9.398017 -0.7325736 2.1540744 -8.423225 7.836751 4.8364534 -6.0238833 4.9795384 0.6780653 2.8011081 -6.2052245 7.4996724 12.154251 1.6305785 5.544188 -1.5128957 8.450363 7.0326653 -3.331902 0.53797746 1.6341951 2.4583137 11.830389 -4.510559 -4.428251 9.16866 -7.483458 2.3467398 6.66568 1.6818401 -7.219348 0.97155064 -0.7871419 4.1913652 9.969633 6.066877 9.916966 -3.1988587 -7.7604523 1.3418989 -6.0548224 -0.6854797 2.6662512 -2.3544188 15.170297 2.8251314 -5.125706 -0.5739787 4.737621 6.640405 5.0186796 -2.1091204 -1.6215798 0.3761278 7.7293706 5.1972103 0.479311 0.565998 -5.1601973 0.49501646 -5.063559 -0.26523188 2.2698088 -1.6458498 3.2438874 -4.527717 0.9057274 -1.4226816 3.9102762 4.015563 2.1680286 1.6738828 -0.62005854 4.884511 1.9260676 0.28772587 -1.3048955 0.19918144 -1.0182214 -1.2808217 4.7135153 6.3885546 3.5149806 0.75199133 -1.5126028 0.85781854 1.5699838 6.020206 2.0323403 -0.23729809 -4.2632494 -1.3055801 -2.2540052 3.2469242 -1.5476006 2.1585698 4.4184256 -3.070828 -3.0257492 -2.3233254 0.033639923 5.317579 -1.5265296 -6.005395 -4.744499 1.177385 1.832887 0.62014884 0.3863098 2.029282 0.55556506 2.2034261 -2.2675443 -0.4674781 6.3055205 -1.0908984 -6.1405883 -3.1654627 -1.8871557 -1.0261698 -1.2393943 -0.7302478 5.674028 0.83899266 -1.086922 -3.3526635 0.068203054 -1.4352468 2.135474 1.5005082 -2.8906157 2.5927074 3.663212 4.7192116 -0.53406346 -8.161195 -3.3026242 2.2362242 -4.1558895 -2.7095206 1.4794221 0.15997612 1.8127211 -2.498533 4.7771344 0.5047973 3.451714 -1.4620365 0.21885298 1.8521 1.2434947 -2.4961898 8.095618 8.218414 -1.0677845 -5.6332564 2.3888216 2.8271308 2.372294 -2.8079612 -0.90364933 -0.68088055 4.3892775 -5.647813 -1.690832 -2.8282669 5.2720537 1.0281955 1.4942025 -4.1644216 7.8034 -1.351079 1.5635862 -6.3610473 -1.8916018 -0.4019963 4.785121 3.0386138	Alpha-D-mannose 1-phosphate is a D-mannose 1-phosphate with an alpha-configuration at the anomeric position. It is a D-mannose 1-phosphate and an alpha-D-hexose 1-phosphate. It derives from an alpha-D-mannose. It is a conjugate acid of an alpha-D-mannose 1-phosphate(2-).
136181840	1.7658871 18.189726 -3.1895251 7.4388423 3.2668364 -19.769547 -0.46130186 8.118337 10.519511 6.909825 8.12035 -14.890439 -4.574074 15.583903 -0.0410543 -7.6163673 0.6500631 0.13850996 -26.833729 12.854485 -13.941936 -9.544314 -15.703221 -3.932552 -12.778811 4.7154074 -4.75672 4.5125184 -1.3281255 -11.205937 -0.96785295 -2.4067314 6.1803083 13.920809 18.447489 2.5392184 0.14110917 7.451091 0.91667527 -4.346881 -3.9760194 5.0828195 -9.967773 -6.723413 -10.475974 0.48596677 4.7952914 2.8443267 -2.0437145 3.8124502 15.642556 -5.7616496 8.460599 9.821498 13.506076 -5.6381335 -2.094775 -5.1624684 -11.979778 -5.167564 7.468698 -2.1189988 4.607928 7.36574 -6.3747663 0.5449162 5.1884847 12.459563 0.78651583 -3.906993 3.6715508 5.012165 -20.349188 -1.4747709 0.99872255 -2.9060276 -16.042315 12.7452 10.089228 8.119835 -1.1744759 -15.042817 -1.4370352 7.981267 -2.9647589 -0.65921867 16.548485 9.509567 9.198736 -7.3004827 -3.54289 -4.3237724 3.922066 1.021989 -12.565695 5.864527 14.748436 -4.622685 4.276672 -1.53479 7.1325502 0.6278656 -18.65609 0.18019389 8.860013 -3.5526333 11.4234915 0.79179615 3.162718 13.954306 -10.92829 -3.2954304 -6.193778 -4.7898817 20.953344 0.020114914 0.6041488 -7.0499096 13.543918 9.240979 17.174503 -5.848021 -27.402845 -4.2413287 12.89708 -16.390078 26.154337 9.127303 -1.6237665 20.840517 8.321222 -0.06173373 -17.74477 12.827402 29.733372 0.8500352 15.579868 0.949486 16.810978 16.022738 0.55012655 -6.757383 4.222648 10.922672 25.278315 -1.8691905 -5.0623055 23.735722 -14.846825 2.3939931 14.105682 2.3879461 -32.812252 -2.479208 -3.830774 3.687046 25.405647 12.528347 13.082854 -11.629897 -6.3242617 -0.7523818 -25.123484 -3.1657221 10.410397 -12.384299 28.558138 11.4609995 -12.23763 -4.3431087 5.324606 2.906228 13.083678 -9.9831 2.3275616 -4.256847 18.624268 7.6293864 10.8695545 8.101243 -6.6349373 0.7816824 -4.217666 -10.088465 10.432749 -10.671951 -1.5710235 -1.198915 10.74277 -9.241271 16.451212 10.324785 1.1674547 1.156105 -10.006694 9.725534 6.243073 -5.118058 -5.018568 -0.49740914 -4.2050867 -14.105831 10.9873905 17.598469 9.634773 5.8919816 2.8358212 -10.508572 9.017141 9.781069 2.6985254 9.398599 2.126779 7.8099875 4.0866547 9.617701 3.1106622 8.124079 4.925319 -4.958072 -2.349685 -27.20736 -4.874048 3.8377326 -16.355526 -15.817737 -5.7034473 -11.917994 5.2826247 -6.2334075 1.0707244 12.318464 2.008945 1.3184998 -0.5983221 -0.20363535 16.089306 -3.1937222 -0.49160373 -4.7339087 7.514378 -12.535164 -7.7121634 -3.70873 5.53011 -6.0568585 6.1996884 -6.2118044 -0.24991214 -1.5768864 12.34296 7.6404333 2.99769 10.528409 4.174546 14.783289 1.2485745 -20.993677 -5.7829127 -1.6325815 -3.2553625 -5.325639 -6.3616095 1.945596 -0.19196811 -4.695299 4.737319 2.9749143 7.1924067 2.0064347 2.037311 9.067942 9.337858 -4.0513754 17.793997 6.615779 10.564639 -8.064432 2.4756224 1.2491661 3.8045764 -13.92324 -10.10193 2.688745 14.128568 -14.561763 -4.7572527 -5.82709 6.21558 -3.5742025 4.4982452 -9.237678 20.214085 -9.492641 4.3056116 -13.248108 -5.937029 2.2599795 3.7288795 5.4421086	Mo(V)-molybdopterin cytosine dinucleotide(2-) is an organophosphate oxoanion arising from deprotonation of the two diphosphate OH groups of Mo(V)-molybdopterin cytosine dinucleotide; major species at pH 7.3. It is a conjugate base of a Mo(V)-molybdopterin cytosine dinucleotide.
131708300	4.5776324 9.381808 5.565061 -18.460304 4.4417353 -11.407145 -5.9069166 13.010618 -13.115057 7.642268 12.437882 -18.249567 1.2014018 -7.7078695 -3.5695567 -8.810216 -4.321125 12.944043 -20.879854 -1.284095 -12.905837 -8.712753 -0.78684133 -30.303022 -5.5721235 19.390059 2.734951 18.013775 -12.89582 -10.967192 4.008784 -11.782808 -1.8906896 12.499146 16.138319 13.627723 -12.812244 31.911873 -6.495304 16.188633 -5.1189775 -22.808535 -1.2220592 -3.2214105 -21.984785 -0.41707087 -6.8739214 8.902678 -2.4570117 16.336157 15.126796 9.294878 13.629051 11.570828 10.740682 -17.162607 3.9283838 -0.79242224 2.5135028 -8.053337 -4.667111 -24.214201 3.6078978 27.104338 14.235989 0.5866602 -1.6559035 -2.6355877 5.65877 -6.1594095 -1.0102882 -4.6377707 -8.867552 13.663058 -5.563686 1.1456363 -1.896517 13.227594 2.3159359 2.727794 -16.920984 -4.404311 1.6634581 15.758476 5.5389576 -0.7552199 7.8406744 6.8334174 27.789448 -12.892891 6.273708 14.306747 12.798265 -3.516817 2.589549 -2.664977 1.7074515 0.74927205 10.26698 18.890812 12.832757 11.59942 -11.786845 -1.8049756 -18.40735 11.451188 3.241114 7.1094704 9.869459 19.786766 -11.898079 13.426749 -17.611115 -4.6455884 4.389609 -4.2032824 -5.5586133 9.644396 13.22956 23.435495 26.655428 10.22868 -16.946695 -0.04814973 9.672885 -32.829212 15.693849 24.537468 1.7013768 13.2928915 25.56179 -15.918231 -7.919508 9.211645 15.538841 -7.4091454 10.711242 5.3342166 30.660292 -2.9630916 -16.016605 3.5551364 4.0646386 12.256144 25.504725 -34.125343 -12.819934 25.58323 -19.635908 2.7139528 8.714028 -1.3417931 -14.099481 7.441911 -13.358504 8.863227 13.030417 23.774025 33.551952 -1.1096274 -21.612545 5.0096784 -13.088796 -17.190542 18.099634 4.6020303 13.579266 20.474068 -9.17223 17.092093 8.037784 20.043324 -3.4840264 0.22189233 -6.6632695 -1.8943026 31.648325 12.632537 -29.969534 -30.997929 1.7549586 2.9906576 -11.611915 3.9522264 16.340448 11.098467 -3.3998783 0.24305515 13.049739 21.186209 6.560718 28.353727 -7.989986 -1.3965526 -1.3562131 4.900405 1.6426224 15.910518 13.129275 3.3568664 -14.363221 -2.5287151 8.518899 8.039449 5.3348317 -19.45121 1.1245146 0.0076275766 0.57721114 0.12754233 -8.460168 -1.6794093 12.329807 -21.555338 -0.17433846 -2.0085084 -16.723745 -3.3688583 19.582932 -9.565587 -7.6545916 13.67249 -10.760295 10.907755 -40.396416 4.9285808 -12.2642565 0.9999729 -15.149959 19.068668 -1.3155732 3.4299114 -13.2291155 -9.002706 1.4061118 -0.6602925 24.36851 2.1610126 -10.831741 2.8968458 -2.3643236 -9.651379 7.80735 -7.027391 9.608569 10.333405 4.6543818 -7.37608 -9.678881 18.914993 14.301808 -2.0669997 -2.043973 6.332971 3.9756043 -9.258777 14.224843 -17.4698 -16.956676 -9.785711 3.0114288 -13.957403 -1.1382337 -9.348467 12.78218 -1.019485 3.8656707 -14.458317 18.303028 -8.126582 -12.970088 -8.65677 1.3203938 5.0094366 2.3596654 27.329811 -9.735101 -9.665167 16.814201 -10.047122 -12.316733 -1.6419681 -6.5309525 -5.3095093 21.31243 8.946852 2.2451506 0.12552181 16.030638 14.35781 18.128895 5.146097 13.425652 -0.3266562 7.8660703 -16.232029 12.919009 -0.9709039 10.928344 11.184418	N-(omega-hydroxytriacontanoyl)sphingosine is an N-acylsphingosine that has omega-hydroxytriacontanoyl as the acyl group. A bioactive sphingolipid found in the stratum corneum layer of mammalian epidermis. It is a N-acylsphingosine and an omega-hydroxy-ultra-long chain fatty acylceramide. It derives from an omega-hydroxytriacontanoic acid.
7671	-1.5574291 2.9145823 -0.9924034 -1.5267181 0.6843725 -3.434834 -2.9636939 1.9664421 -4.005609 2.0086882 3.5002906 -0.8063282 0.8675863 1.5648115 1.7212845 -1.4523757 1.3527858 -0.111286014 -3.9954243 1.7299618 -2.5438652 -0.87279606 -0.17038193 -1.9814523 -0.16985135 -1.0751595 0.4160765 2.2709079 -0.17414147 -2.699419 -1.0807239 -1.078833 0.6487352 1.0084895 0.92363966 3.8437853 2.1986444 0.90952504 0.14078306 0.8454591 -1.716187 0.4227211 1.2529427 -0.86762446 -1.8732057 -0.5063475 3.6832268 -1.5937746 -1.3948033 1.5171787 3.964966 0.51924795 1.9862913 0.16944359 -1.0607772 -0.43058106 -1.512976 -1.5927839 -3.1138139 0.6006732 1.0579597 1.1236062 0.8681955 0.48234153 -1.4510945 3.0243316 -0.20554945 0.7300197 -0.33611938 -0.5850362 0.18470773 2.4035296 -1.9538727 0.88408095 -1.524349 0.26963657 -1.9130912 1.7481428 1.381618 3.4541001 -0.23469473 -1.7817093 0.86878955 0.6332311 -1.2598109 -1.775066 0.11784798 -2.1568582 2.378332 0.17417847 -0.7449794 -2.3691483 0.04590763 1.9223915 0.14544125 0.31498855 -0.66571003 -0.47036314 -3.413003 -0.37888753 -1.085508 -0.93552727 -1.6392866 -1.3779982 1.1084458 -0.19339328 -0.30317736 -2.235802 1.324714 -0.22455528 -2.367951 -2.858497 -2.577673 -1.3534465 1.5597192 -2.0341318 1.8116142 1.8622638 -0.27369916 2.1808367 0.53973365 -0.5988142 -1.2936251 -1.2884774 3.7724853 -3.228545 2.1999743 1.9039606 -0.221166 -0.5200647 2.7097917 0.5750953 -3.3077793 1.6848238 1.0932652 0.73583716 -1.8449135 -4.21543 0.43473548 2.2400389 0.35543993 -0.4192377 0.2687143 2.4628773 4.6971455 -2.5294218 -0.5732733 1.3719401 -2.7153919 -0.15834793 4.7932634 -2.9975648 -5.074781 1.2157524 -0.13555351 -0.72186154 1.1195158 -1.4416339 0.6879783 -3.9689846 -1.2169514 0.044149425 -1.9155283 -0.48032537 2.7301521 -0.5112591 4.1298437 2.172061 -1.7579137 -2.7398891 -0.8238532 -0.64619374 2.7600462 -0.49838555 2.1125195 -2.4017148 2.3988574 -0.36694294 -3.216662 -1.1130258 3.77666 -0.5383685 -2.1432292 0.29822183 1.1975124 0.13123837 -3.3189702 0.37732977 -1.173098 -0.65164423 3.4675605 -1.1543422 0.22207423 -1.4018134 -2.5501962 -0.5549986 2.0451322 0.04273972 0.07344453 0.15777953 -0.37734517 -4.7718015 1.1975087 1.8445036 0.2250585 0.74998474 0.7961611 -0.435485 3.2243373 1.1166465 -0.47040048 3.4398177 0.9357668 0.34862506 1.8808804 -0.48644292 -0.88277674 0.74917316 -0.12328659 -1.9466693 1.0007278 -2.0248249 -3.0982387 -1.0804716 -2.3812718 1.437715 2.303174 -0.5914351 -0.40973544 -0.571512 -0.48826855 3.251427 0.6342057 -0.060214013 -1.2357208 -0.90850645 -2.0347023 -1.0136143 0.3487372 -0.8844795 -0.5603491 -1.537041 -0.78624016 -0.61597836 -0.15960568 -0.34886783 0.38336998 -0.28915045 -2.5146234 2.4161854 0.9367034 3.1068563 2.6887069 -0.12803605 -1.7223834 -0.67980397 2.3558376 -1.7325659 0.6833881 -1.616453 -1.1788633 -0.88222355 -2.7356231 -0.0792059 -3.1582394 -0.9550784 -0.053388923 1.4158888 1.1878123 2.6051157 0.888513 -1.1178088 1.0240715 2.7461057 2.9151149 -1.724748 2.1260684 3.1026678 1.3427038 0.19671702 -4.2352023 -2.8918445 -2.2085562 3.5983143 1.9260375 -0.6779845 2.1553981 -0.703668 1.9945755 0.31132776 0.9341031 -0.030108228 2.1114116 -0.8457121 0.36966383 -0.8697938 -0.082850255 0.6987821 0.10446422 1.4837267	Formanilide is a member of the class of formamides that is formamide in which one of the amino hydrogens is replaced by a phenyl group. It is a member of formamides and an aromatic amide. It derives from a formamide.
72551454	0.108991265 6.418475 1.564766 -2.625471 0.8284958 -14.101456 -2.8886518 1.4934566 2.2747178 3.9664483 5.58423 -6.2857103 -0.6443532 6.309311 4.731438 -2.0828583 4.0767207 -2.6898518 -15.313808 7.491335 -4.09919 -8.596333 -4.185933 -6.8952823 -4.3443127 0.14731108 2.8944936 7.938079 -1.4546876 -4.3729577 0.17594533 -1.9922212 2.1645317 4.813218 9.0605 1.5201344 0.03141113 5.3573813 1.8639971 0.5882019 -5.5843306 3.0226214 0.28191456 -2.0043182 -1.5581932 -1.0463421 2.6326542 1.5778604 -1.1514213 10.002666 6.82356 -0.13703799 3.7834642 1.2319361 4.756648 -0.2051306 -4.9664693 2.6899517 -1.8675147 -0.7246863 0.388217 -2.6477327 -0.3943886 3.3405056 -3.4414833 1.6095085 1.6736952 1.4406644 -0.16329461 -3.710073 2.227792 2.8548937 -4.871498 2.7881968 -1.4601334 -4.502114 -11.248796 9.281467 2.939859 5.1604667 -2.454139 -4.9885335 -2.0313294 1.2611612 1.1852388 -1.8976479 2.1290572 -0.4657643 7.025697 -3.154786 -0.37942427 -4.088171 0.34540528 2.0982592 -0.33857387 -3.3021069 4.7531977 0.51233894 -5.0928435 -1.4970186 3.9742765 -2.2897933 -8.771359 -1.3515189 5.604369 3.346883 -0.10623975 -2.1133814 2.3829834 1.1879851 -4.0167637 0.5525627 -0.7066492 -3.333939 9.517798 -5.65399 -0.68895656 4.0722876 5.159736 6.6353335 5.4022236 -0.2586779 -5.956031 -3.5197303 6.2884216 -11.626535 8.458815 7.0592613 -5.9386177 4.194301 1.4184581 1.61724 -8.564917 6.256645 11.889916 3.9505417 1.3543754 -4.697609 7.77385 8.382464 -2.8994763 1.2708889 2.1262717 3.1828744 14.337526 -7.6159124 -4.599969 7.3747826 -7.6223745 1.0170444 7.5464735 -0.54244035 -9.501033 2.7372146 -0.50618255 3.1367307 8.373946 4.4136066 9.656331 -5.90375 -8.963648 1.2166992 -2.790433 -2.1418178 6.079916 -1.563072 16.8869 6.3843665 -6.306199 -2.298926 3.0366454 7.32772 5.837141 0.020308904 -0.71584266 -0.17220157 7.710361 4.5000873 -3.9146864 0.4939451 -0.7469882 -0.66854835 -9.4036875 -1.6942385 1.79147 -2.2428331 -2.4226062 -3.7748382 -0.216732 -0.43839207 7.030374 2.3541453 1.9238894 2.4100068 -0.9862053 3.9804416 5.7048945 0.08496949 1.1505309 1.1290455 0.99152064 -4.5240726 3.5309966 6.595419 2.6779923 -1.2056357 -0.077478915 -1.658308 4.5433984 4.1109347 0.67404246 1.9949585 -1.1816134 -2.4199727 0.0062656105 3.9835668 -1.7893126 -0.1585522 2.5077457 -4.8809304 0.12612982 -2.7207491 -5.3525777 3.7026834 -4.730801 -2.8529592 -2.3529792 1.2324626 2.633142 0.9386592 3.1427207 6.47226 2.2781422 -0.09216999 -3.7547436 -0.6037122 3.3342197 -0.6650631 -6.9557357 -4.1558905 -2.4523587 -2.355661 -1.4849347 -0.58695906 4.055035 0.69470364 -0.2958083 -2.8326442 -3.4573474 0.66559637 2.4015038 5.117336 -2.9926422 2.4023478 1.2889957 2.8772519 1.774407 -7.985054 -3.3801003 -1.2340811 -3.4940534 -5.4425344 -2.213857 0.0468174 -3.0989256 -1.1824197 3.9231122 2.5097735 4.255848 0.8127141 1.0472932 -1.1495628 0.25160706 4.471446 8.712657 5.2498393 1.1021702 0.4010697 3.820661 2.6161406 -4.221528 -3.1484468 -1.6179358 3.5859818 5.223804 -4.717636 0.5606911 -2.8803875 6.9204154 3.3042688 2.0724158 -1.6290191 9.601588 -0.57724786 2.1371696 -8.508593 0.9436572 -2.4341512 4.4754744 3.8816655	3-O-(trans-4-coumaroyl)-beta-D-glucopyranose is an O-acyl carbohydrate that is beta-D-glucose bearing a trans-4-coumaroyl substituent at position 4. It has a role as a metabolite. It is an O-acyl carbohydrate, a member of phenols and a cinnamate ester. It derives from a trans-4-coumaric acid and a beta-D-glucose.
11893572	2.6521332 3.7895432 -1.0354383 -3.4668229 -0.16486984 -6.7674713 -3.091428 0.9810083 -2.7621398 2.4353423 2.6796277 -6.2309113 -0.8265467 0.37061647 -1.228344 -0.7029425 2.3869462 -0.448914 -3.8731127 4.6251726 -4.5855384 -1.48065 -5.687793 -5.9570346 -2.1171544 2.931983 1.423779 6.0707283 -3.2689383 -3.664298 -0.014330246 0.36319566 0.47012287 5.7171273 4.5804577 0.52010727 -2.094955 2.604305 1.3205445 3.8890445 -2.6532037 -0.53431433 2.555818 2.8477385 -4.525146 0.29373068 0.6147306 -0.69674855 -1.4182261 1.761267 2.6315694 -0.14013994 -0.2786398 1.5477355 2.0304193 0.4607849 1.2373033 1.1782719 -1.7583009 -1.8781521 -0.25048128 -4.4949503 2.5467577 6.607476 -3.9449763 1.6070433 -0.10056895 2.3496344 -0.78797513 1.415524 0.44595477 2.9790428 -4.236334 -1.013359 -1.1109822 -2.0751896 -2.6518319 1.9544752 1.0487072 3.650495 -5.6557255 -2.2965736 -1.5480192 5.9505982 3.3936195 -4.9933662 -0.47487742 1.0303404 4.72512 -1.5384927 -0.46450904 0.8962815 -1.5378919 4.094407 -2.0964897 1.7944666 -1.9819521 -1.6776954 -1.4203949 0.94012576 1.2714058 -0.31024605 -2.9819074 -0.42671135 0.24199933 -0.45792612 -2.6147265 -1.1252785 -2.47308 5.3416595 -1.8343421 -1.2461044 -2.3941922 1.5062093 2.0385559 -4.4507337 0.9859822 2.6057706 4.444583 4.3674617 0.09624838 1.7711717 -2.7404034 -0.18431196 2.4251246 -4.4433746 7.7531433 4.0859356 -0.7670179 1.5493406 4.642813 1.4247861 -5.4081407 6.0467687 4.37823 -0.43003643 0.51978177 2.0116086 6.583294 1.927089 -0.8044613 -0.8808911 2.59169 4.352664 5.696254 -3.997927 -3.3004432 6.3685274 -3.0423036 1.988787 -0.058757395 0.33789182 -1.7294858 0.438937 -0.7384566 -0.09695235 2.474137 3.3410864 4.51235 -1.9662457 -7.0233502 -0.18086994 -4.3651576 -3.6797378 -1.685109 -5.3874407 8.373455 4.251333 -2.867077 -0.58182883 -2.9108288 1.2893842 1.988605 0.55654216 -0.27959922 -1.4011374 5.11547 5.5533123 -5.762424 -4.946683 3.5767558 -0.31031424 -3.4396293 0.63690394 4.4900646 1.7827525 -1.6804866 -1.8444521 1.8061116 3.7642899 5.952654 3.0851448 2.698321 -3.807769 -3.5027583 1.5631627 0.38775924 0.39639258 2.3428323 -0.61789584 -0.709318 -1.9575479 1.1740663 3.0601392 0.022663325 0.9080267 3.5574353 1.5122612 1.6245265 3.9349046 0.92282486 -0.7168014 -0.6044297 0.012945011 3.6381607 2.4949691 -2.9495995 -2.8666236 0.93610114 0.6567743 1.6085006 0.34178764 -2.5399756 0.118439876 -6.0825276 -0.9930335 -3.147594 0.041215487 -4.0314803 3.833358 -0.35346252 0.9334508 -3.3063421 -1.3445058 2.392148 3.081869 2.4008427 0.3802657 0.1492132 -0.8659674 0.97482497 -1.1617701 -1.4019355 -0.0068835616 -2.496874 -3.0388465 1.3358895 -0.48047936 -4.2418036 0.39894792 5.860419 1.9180508 0.33101994 1.1713227 -1.1696738 2.616547 4.445605 -5.5218863 0.5646174 -1.2549865 -0.9776256 -2.3120282 -3.1209886 -1.2135022 0.68578726 -0.043258697 3.1812496 0.8135731 6.095343 0.097732455 -1.8858787 -0.6339371 2.7056973 4.033866 5.302601 -2.139116 -1.8316157 -2.5434349 -3.6084378 -3.610312 -4.3810678 -1.831142 -1.2450933 0.44450957 2.6558485 -2.0038571 0.1423773 -0.34819975 2.8008926 -0.7324046 6.537021 -1.4558698 4.3403006 -2.007033 -1.6111089 -5.901369 0.29172772 -0.7885089 2.473538 1.9058318	Met-Pro is a dipeptide formed from L-methionine and L-proline residues. It has a role as a metabolite. It derives from a L-methionine and a L-proline.
25245769	2.6066053 14.162331 -7.936476 -5.7669683 -11.941601 -0.35317266 -9.248355 6.018411 -2.0607786 1.7021245 7.31756 -11.175812 12.937576 30.227362 1.1532208 -9.161576 13.598023 2.730422 -18.60573 4.468258 -5.636305 -6.4208217 -3.275263 -14.090109 -8.081313 -1.5016649 3.344665 14.421555 -8.460845 -7.6390834 -7.1939807 -3.2527027 5.1318164 11.329694 10.684253 12.538123 2.6201634 8.449875 -2.1810577 3.236368 4.3284154 -8.541831 1.4801799 -15.135598 -6.557701 -1.2017301 3.3508842 -2.3530338 1.1914248 -0.55999863 13.021397 -3.9510894 8.279568 16.629015 0.9845018 -1.0437964 -0.46764687 -10.4717245 -4.2402325 1.3717582 -0.84876853 -0.23363367 -7.917144 11.369599 -0.71802396 3.1469986 -0.035124704 9.794091 5.2992563 -8.63022 12.332445 6.3109803 -14.649689 -11.192249 -4.8504667 -3.3041422 -13.365676 15.0282545 19.874928 17.505667 3.8501089 -11.405499 8.668699 11.781935 -0.78167605 1.7248479 0.34895694 0.69829786 8.149788 -10.590895 -11.19955 5.904642 8.292974 -1.6017109 -8.204584 8.909916 3.5078354 1.3719836 -4.91774 2.5132756 5.6646185 -17.597742 -16.5463 -7.715136 -1.1848038 2.571441 8.597477 -6.876253 4.440268 1.2471428 -3.768981 -2.9547236 -17.852755 -9.855358 1.449413 -2.8732207 2.6165802 -7.027706 6.0081453 14.355401 13.334637 -5.153852 -11.43395 -7.8923445 10.557983 -18.609129 14.48568 -0.95858645 1.7643322 9.154826 12.538318 -13.4713335 -17.230644 -3.7968903 21.536528 1.6629639 4.419624 -1.0671294 20.262611 16.948076 -5.485486 -6.1268024 -3.1497064 13.244686 12.649761 -10.033807 -3.3591352 8.171944 -11.4368725 1.3605587 1.3206453 -1.2536064 -40.467583 3.0336826 0.10829426 -9.403712 8.169675 11.560791 7.5917525 -14.60845 -5.1751575 12.707843 -7.3029976 -8.647229 9.934427 -4.124614 4.384599 12.338689 1.7288976 0.99255204 -6.769693 3.7517114 5.1985235 -5.6775346 3.1498935 -3.4500496 11.776686 2.3326929 7.6745443 9.210722 8.821749 -4.441651 -5.8314943 -9.196042 9.722898 -15.260268 -21.822456 10.417137 7.0220733 0.81835324 20.173931 15.336878 -1.1959777 -6.5489097 -7.5421786 4.486838 7.844211 -7.809347 3.473218 -2.0358279 -4.072941 -9.40376 6.648286 5.208156 -6.481017 0.6212709 1.9184942 -14.592398 12.724981 0.5576556 2.4557185 18.87905 11.745144 -0.3477282 14.557867 -5.710129 4.5894074 1.2774847 4.1780396 1.0211486 1.0159974 -9.330391 -10.961601 3.6045957 -23.426897 -3.251243 11.960364 -13.646132 1.0056262 -12.016252 1.722303 9.854482 8.722148 -15.014569 5.762917 -4.4535074 9.0814085 -3.8958569 6.2162304 -2.3874774 7.5246844 -9.705907 -5.9797287 -8.728713 -1.078293 -3.2443495 5.7071605 5.1219487 -0.5276707 5.05704 11.324213 7.6361465 0.104412355 3.353185 -0.63461065 -0.5352195 16.215694 -8.971514 -3.252782 -15.673886 4.0202146 -10.700561 -12.8993635 0.632954 -17.74287 10.698515 6.4394054 -0.7216833 2.512198 3.814475 -4.7212906 2.713319 10.894621 14.544692 -2.2737286 -5.23497 10.049964 16.676369 1.9933102 -12.7842865 -21.11021 -4.8980613 -13.924897 4.408662 7.8681817 -4.7577705 -2.5246508 -0.119881004 12.703266 -3.6813126 3.4937255 5.704497 13.488728 -3.5443895 2.6479738 -3.15082 5.1921806 4.262754 0.60863096 5.325236	Biliverdin(2-) is dicarboxylate anion of biliverdin; major species at pH 7.3. It has a role as a human metabolite. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a biliverdin.
71581146	8.025183 20.349386 6.3871336 -7.8838553 6.847116 -24.297836 -4.348374 15.914261 4.6496077 13.3241825 16.852516 -14.633449 -2.6621773 7.221262 5.373955 -10.855508 4.56787 -1.5593371 -31.219719 12.250257 -22.535227 -19.264816 -17.705904 -16.402716 -16.857359 6.9181714 4.6207805 16.899487 -8.486313 -15.984465 -1.0297734 -3.316129 0.98357916 16.000034 18.9057 8.653803 3.8783019 18.909662 -0.836203 5.8861294 -14.411712 -0.26363188 -3.815553 -8.090154 -17.777212 1.5139505 8.298894 -0.06854524 -3.5996566 8.541747 22.499445 -0.55798495 13.624117 10.14045 18.541206 -5.516211 4.433059 -1.8411039 -9.65282 -12.278935 6.214287 -13.160909 10.625604 13.540393 -2.5050135 -0.5129107 8.63645 0.69879586 4.9421463 2.334312 0.6107954 7.8339343 -20.115316 7.449648 -2.7248104 2.65968 -18.292088 7.4696083 6.2509885 6.2531624 -9.412679 -11.126309 -1.3838646 7.634413 3.1318538 -3.8874292 13.554415 9.138354 16.690212 -7.712516 -4.2367253 -0.5899613 5.293931 2.9662433 -7.643885 1.771154 14.5751095 -1.7924998 5.6580877 3.170221 10.158326 8.727917 -10.944433 -2.486176 -2.8610399 -3.3851757 -0.18999808 -1.3486913 6.841157 21.979565 -19.127932 -5.8542547 -12.652192 -2.3219755 15.639747 0.12226522 -2.8787012 0.82403535 14.416938 12.415782 19.48571 -2.738439 -25.251373 -1.1251305 11.054517 -22.65254 28.811846 16.997814 -2.6967463 20.197264 13.875568 0.24615003 -18.126398 18.796513 24.453915 1.1893672 7.24969 -0.13210382 27.479652 14.508951 -1.458789 -6.927874 3.154334 16.965239 27.440128 -22.795763 -3.5403879 25.870995 -21.502645 3.4455535 14.476604 1.6457613 -23.457321 1.829093 -5.1722536 4.558816 18.670887 20.810171 22.512514 -10.385868 -14.031344 2.7845545 -20.095585 -11.653462 9.629214 -12.683346 27.763456 11.065703 -18.795996 -0.4100486 7.084033 13.927326 11.167873 -6.9646535 1.0362784 -6.6040545 24.280766 11.116981 0.38676476 -8.161723 1.9534224 -0.5991123 -7.9978423 -2.8218248 11.9863825 0.54483354 -3.6342075 -2.2996914 4.712608 0.5491555 14.576247 14.400873 1.7015681 -2.5619953 -7.568395 4.432156 3.043953 -3.2317207 -3.2029617 -1.9250612 -9.218561 -11.115339 11.111125 17.90459 3.1646988 4.014024 2.7776923 -2.9014475 13.8479395 14.234201 2.7744844 2.5646753 -0.030154735 3.6431828 -1.6307046 10.924547 -4.8285365 6.62407 13.272313 -0.92165464 -2.7107375 -7.479115 -8.404184 7.839808 -18.075941 -10.699136 -4.4394774 0.5814794 0.232445 -1.6946359 -1.2268507 13.5106535 -5.602693 -7.6603966 3.264854 1.4220701 19.151844 -4.991737 -2.4296846 -4.987265 7.9750733 0.31333798 -0.51564986 -7.654466 14.717879 -1.0406278 2.647172 -6.0198193 -4.1208487 -1.074451 14.712581 8.447307 5.8813434 0.59830254 -3.0519092 7.7061543 6.0225554 -18.869104 -4.7655325 -3.7336495 0.003784299 -8.59845 -2.4193962 -4.1508894 7.9038906 -2.9564388 5.5672517 3.4937983 11.067228 -6.5766006 0.7334317 5.7835183 13.745738 -0.4805043 23.629728 4.9181576 -0.6476711 -13.737545 1.0172251 3.432629 1.8417271 -6.9434543 -8.715803 1.2035075 14.931434 -8.408147 -0.23731117 -8.054323 7.9303856 -5.4814353 17.510805 1.1298275 15.958418 -8.049676 3.7766547 -19.332115 -3.919041 9.422081 6.1249523 8.500979	(R)-3-hydroxyhexanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-), a medium-chain fatty acyl-CoA(4-) and a short-chain (R)-3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyhexanoyl-CoA.
11382599	5.6635747 8.883746 -1.4879194 -1.9944122 -3.396612 -6.222819 -9.26676 -2.1581154 -0.13482869 2.0123572 6.5423174 -4.453336 0.918026 9.419534 1.4648268 0.53853685 9.082463 3.088045 -6.6098223 5.6619234 -1.4821556 -1.2891878 -4.5957212 -3.8291926 -4.354812 -2.90602 -1.8317163 8.961713 -3.3436253 -4.1511583 0.9224013 -3.344462 0.07387239 6.37518 4.700308 0.39854807 0.5299499 6.0521975 -1.2562028 -1.1011163 -4.2714777 3.0051663 6.272005 -5.366142 0.017887592 -5.176315 2.0635161 -2.2897801 -1.4672151 1.0309798 7.6835055 -4.8622603 2.1751878 2.7883334 -1.7409049 1.6864014 -2.1109934 -0.05803418 -5.054666 -0.1690937 3.6222267 -3.293911 -5.0191503 11.188122 -0.8216669 -2.3316638 -0.72185105 3.3992357 0.76950914 -0.44419628 -3.6332474 1.7998888 -3.4160526 -0.3555048 3.3981059 -2.0980926 -3.6302698 11.705437 6.7313075 10.239999 0.13077627 -4.4497867 -0.15720715 8.340997 -0.1268894 -6.1788316 2.2969599 -3.3973124 10.562696 -3.7690053 0.7194945 -0.27604738 -2.597897 1.9731058 -3.3437192 6.2038603 -1.9427727 0.98382795 -4.594954 -1.4589312 -0.6505752 -7.112273 -7.75464 -1.4692019 4.780119 3.8211098 2.6366622 -10.882779 -3.4295347 6.339014 -0.3728813 -1.7859699 -1.8152738 -0.5206064 11.450052 -3.167757 -0.12078299 -0.39693835 4.7196717 4.0421157 1.7008666 -0.027525846 -7.335521 -0.5187108 10.807507 -11.646873 9.169672 3.040419 3.042369 6.4475956 2.4202247 -1.5449414 -11.385348 5.7588706 10.077097 4.192198 1.3098085 0.659425 4.418014 8.327788 -3.257399 -1.2576188 0.20171636 0.012102634 5.4869647 -3.009047 -5.8198023 6.652903 -3.133159 2.7961166 2.1555393 0.8686123 -10.0688 1.272307 1.0950922 0.32792324 4.0004063 3.917399 5.110944 -4.4556704 -5.7575045 -1.083125 -8.182282 -1.9880333 -1.4250015 -2.632202 13.346365 5.463451 -8.334919 -3.5556843 -0.231254 3.6840093 4.4135647 -0.83700925 0.5225809 -1.3016856 2.651798 6.0853853 -4.224414 3.3807437 0.8320345 0.69578177 -6.51068 -1.6955508 4.8802347 -3.9537077 -7.555171 5.367044 -0.26407 2.382928 8.595426 1.1775814 0.5435448 -3.909999 -2.1942184 0.24626485 7.639556 -2.477304 1.7315385 2.5908446 2.7811358 -3.4591508 2.4339583 6.006604 5.228143 3.4752593 5.4207063 -2.0429735 3.6608229 6.782852 0.15195677 1.7729325 -0.41380656 -3.7578049 4.4696097 0.3635457 -0.9080231 -1.8585253 0.72288346 0.6103898 6.769406 -9.482984 -2.7676518 -3.3872302 -7.1334376 -5.3951864 1.8041365 -3.3935106 3.0243437 -0.1766522 3.9690268 4.9490066 3.678877 -2.275749 1.4994357 2.940701 1.240437 1.7259008 -2.2982445 -3.3961465 0.49571037 -5.281911 -6.0180497 1.9323735 -4.9628015 -5.079893 2.6134763 3.2323337 -4.3760324 -0.6822549 6.1286764 4.6536627 1.9446797 -3.2288196 -0.52378786 4.4998894 2.1301694 -5.5104017 0.7518821 -4.9821577 -3.847026 -1.2203434 -6.2805095 0.24304295 -5.8886666 -3.909892 -1.7082412 -0.75659394 4.452285 1.7185777 2.2159185 -3.2911968 -0.17871039 9.968029 8.798129 -3.4941263 1.0847746 3.467476 -4.514204 -3.4065921 -11.031428 -6.258011 -7.946487 5.02868 3.6393363 -3.6838298 -1.6334698 -1.4764276 4.9972186 -2.6141438 2.8359628 0.6856982 13.890934 -1.3429587 1.8394412 -7.6548944 2.0832365 -4.2707076 0.6556511 7.8808246	Lochnericine is an Aspidosperma alkaloid with molecular formula C21H24N2O3 found in the roots of Madagascar periwinkle (Catharanthus roseus, formerly known as Vinca rosea). It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a methyl ester, an epoxide and an Aspidosperma alkaloid. It is a conjugate base of a lochnericine(1+).
70789065	4.814733 7.6480966 4.8220816 -17.569252 5.6787076 -10.42824 -5.287531 13.523154 -12.9492655 6.6020203 11.575965 -19.734617 1.3962312 -8.912582 -5.011346 -8.9741535 -5.960274 11.892545 -18.966095 -2.4136682 -13.546942 -8.743664 0.24847609 -30.180664 -4.093996 19.081005 1.791778 16.002306 -12.774941 -11.449004 3.7013075 -11.578662 -1.7855091 12.750119 13.693906 13.256633 -13.440522 32.12497 -6.199725 17.023478 -5.8144813 -22.396496 -1.1936723 -3.9554746 -21.817247 -1.2836515 -7.1835876 8.687568 -1.6309571 16.290998 15.096474 8.776784 12.90134 12.274181 11.061299 -16.824142 5.3876166 -2.174527 2.00141 -6.689046 -4.8006244 -24.615942 4.4561243 27.786682 14.716347 1.136642 -2.3146906 -2.9275951 5.0736313 -3.9610083 -2.2577963 -5.402406 -9.011931 13.963142 -5.3237214 0.76442605 -0.6356886 11.981616 1.8844007 2.2913635 -16.92232 -4.813404 1.3946899 15.847076 5.8429213 -1.3907976 9.3088875 7.35132 27.414244 -12.078459 6.4731545 15.066198 11.686418 -2.8058946 3.5231977 -1.7376252 2.1781425 0.41150495 11.378153 18.99268 12.245145 12.074072 -11.114709 -1.484595 -18.787128 11.190933 3.4617596 6.5436816 8.325878 20.43073 -11.06681 13.768637 -16.890038 -3.7824945 4.3039627 -4.2076178 -3.4167056 9.168517 13.613281 22.067043 25.337002 10.435529 -18.1338 -1.190223 8.06418 -30.596315 14.658201 23.766438 3.6722584 12.58474 25.771864 -15.129135 -8.104872 10.174301 14.619197 -6.784726 10.427347 6.3730693 30.196815 -4.0691576 -16.123472 2.8592951 2.7052157 11.639608 25.106329 -33.07582 -11.939414 24.602491 -18.256615 3.4876993 8.113613 -0.38453186 -13.7342415 7.417525 -13.209435 8.254105 13.632193 23.09014 32.408405 -0.6453038 -20.937374 3.8449042 -13.994881 -17.09856 17.297802 4.178318 13.477606 19.97308 -9.41393 17.161465 8.672077 19.972322 -3.6263318 0.7856349 -6.394961 -2.0632913 31.135588 13.078888 -30.488758 -31.898619 2.553959 2.9500537 -10.329801 4.71768 16.805126 10.754876 -3.2955658 1.1130612 13.153983 21.698328 5.660485 27.730202 -8.775618 -1.4974945 -1.7775722 3.4089289 0.34863922 16.550026 12.374987 3.1712954 -15.176702 -2.6103559 8.177899 8.008849 4.233802 -19.482124 1.3106971 1.4732182 -0.5465025 1.1892523 -8.764436 -2.6439657 12.31462 -20.362993 -0.24203253 -0.9528248 -17.967913 -3.1799545 19.068043 -9.202949 -7.726694 12.838685 -10.802318 10.44808 -40.377083 4.709077 -11.332732 0.5741797 -16.190437 18.672733 -1.6844516 3.294839 -14.305451 -9.330419 1.6867323 0.55604357 24.466072 2.8255079 -9.543811 4.4874096 -1.8130488 -8.907121 8.197592 -5.878977 9.285529 8.984255 6.153367 -7.350009 -9.414099 17.321856 13.454927 -2.4111822 -2.5415103 5.842313 2.8659396 -8.043406 13.030313 -17.378521 -16.034098 -9.529747 3.153687 -13.17196 -0.88108826 -9.400946 12.839121 -0.9739108 1.2761592 -15.412595 18.285543 -7.563391 -12.172767 -9.36964 1.677001 4.910679 1.9648567 24.698996 -10.609112 -10.2835655 16.561954 -9.686775 -11.958015 -2.9379768 -6.239021 -5.7996216 20.680302 8.985017 3.135624 0.29979157 15.084987 12.797672 19.232038 5.2483926 13.838676 -0.373607 7.486549 -17.898153 13.066649 -1.2851588 10.584652 12.196824	N-octacosanoylicosasphinganine is a C20 dihydroceramide in which the ceramide N-acyl group is specified as octacosanoyl. It is a C20 dihydroceramide and a N-(ultra-long-chain-acyl)-sphingoid base.
88843433	-0.96843565 2.0505953 -1.4976698 -4.642155 -2.1465201 -3.5340068 -1.0724347 2.598957 -2.621623 4.180738 3.9907303 -4.8423247 3.3573477 0.8160952 1.2968874 -3.8296528 0.5939926 -1.0082304 -8.432372 -0.6873145 -0.97273517 -4.119386 -4.0879736 -6.741863 -1.9991806 0.6143831 1.7990392 7.7628813 -3.272191 -5.0600295 -1.4916495 -0.9098181 1.7784816 3.1423385 5.2385573 3.6273463 -2.081361 3.96932 2.0295577 1.8288796 2.4109263 -1.2173057 0.14743863 -2.1347167 -5.9253464 1.2807437 0.18493521 1.0987622 -1.6832725 3.9253037 4.9507008 -1.538202 3.2942684 5.379682 3.8805761 -1.2084994 -0.58976173 -1.3607681 -0.18439996 -4.2028584 0.58831954 -4.9189024 2.324573 8.127283 -5.0201607 3.6465144 2.1034994 -0.5403725 1.5308676 1.3781561 3.477752 3.414415 -6.680417 0.23007905 -2.9420743 0.3371117 -4.0923605 1.0719835 0.69511276 -0.9330972 -5.381017 0.06863167 -1.3875924 3.5169837 2.414567 -1.5248153 -0.33282518 -0.12073481 2.7270312 -0.35240164 -1.7115042 1.9657152 3.904084 2.7727757 -0.8444091 -0.64318293 2.6511981 -1.26309 0.29485795 -0.7392867 2.9082468 0.8515334 -3.4065857 -2.1412811 -2.725867 1.1644144 -0.44678566 0.3854084 1.3298767 2.2367673 -1.4643528 -0.526343 -7.040306 -1.291902 -2.7825506 -2.759212 -0.81602645 2.715222 3.735141 6.892139 2.6697373 1.3587725 2.664864 1.0676967 1.1945316 -7.0466805 6.94408 5.10659 -1.8099612 2.969897 4.900852 0.22931246 -5.2390013 4.745531 5.573715 -1.1890321 -2.1811373 2.663984 11.566247 4.565 -3.156938 0.51516885 -0.21549511 5.427803 6.4188576 -12.120627 -2.4642992 3.4987004 -7.350278 1.8601469 -2.0825 -0.57808334 -8.237213 4.023844 2.3926837 -0.25496578 3.506762 6.607683 7.6575866 -4.165013 -8.434763 2.0466986 -0.9361047 -5.84915 0.89766943 -2.7650607 4.302862 6.504482 -3.7793953 1.0362208 0.52350956 5.142942 0.5178798 1.7454307 -2.8954103 -2.1343265 9.796008 5.4829273 -4.189124 -5.1978264 1.4314761 -1.152602 -5.7156057 -0.6803127 5.4352784 3.5686727 -4.3495336 -1.1481446 2.0164175 1.4158536 2.9909616 7.0358467 2.809655 -3.8702848 -0.59321237 1.4792567 3.2325318 0.89197123 2.773707 0.76262784 -2.637464 -0.77621484 2.1692417 3.3411205 -1.0149628 -1.6981426 2.7363937 -2.891196 2.76235 0.08542735 -2.7247956 2.402136 0.6060709 -3.8369756 3.6787784 0.7549785 -0.6589744 -0.35427612 4.866511 -0.22463256 -0.79113007 5.642726 -4.2297177 3.6449533 -9.316905 3.2847605 -3.190657 1.2459629 -2.6245236 3.1060364 1.0761081 3.6170306 -3.5741668 -4.4933267 1.957686 1.497531 2.2946134 -2.8390787 -2.8863854 -4.6454678 0.6012794 2.0195177 0.6789635 -2.3606067 -1.4720824 0.07720193 0.28211793 -1.5527049 -3.8719358 3.6389954 3.3997746 0.9266372 -0.3983087 1.4412353 -0.044560432 -1.1873556 4.8139586 -5.296196 -0.92326665 -0.9458248 -0.89552516 -6.6866684 -3.3045602 -0.7576574 0.8359051 3.60402 5.469504 2.9819782 5.0339246 -1.573337 -3.3738322 -1.5241971 3.7267272 4.871998 2.678865 2.2684379 -0.4438746 1.0142703 1.4006932 -1.7395973 -7.2919283 3.6619818 -2.8404825 -0.15512842 4.6775093 -1.0882787 0.037839413 0.606056 6.573633 3.428962 8.255866 1.0900009 3.5921931 -0.16226584 -0.61990285 -5.0302825 1.3047878 2.1576924 3.114817 1.3312601	S-polyprenyl-L-cysteine is an S-hydrocarbyl-L-cysteine in which the hydrocarbyl component can be any polyprenyl group. It is a tautomer of a S-polyprenyl-L-cysteine zwitterion.
70698348	-0.9985448 5.1250906 -1.7271457 -0.096165925 -1.1474205 -5.742095 -5.5731263 0.81746113 -2.2994065 3.4390297 4.4914308 -1.8988001 2.6119442 7.0013027 4.61573 -0.2961986 4.605912 1.5081421 -7.7138286 4.3373613 -3.1380813 -2.9580514 -3.254352 -4.390434 -3.204917 0.47605613 0.5813512 9.44143 -1.4471492 -2.7871785 -0.7389418 -1.6780937 2.1578932 2.293392 5.7879395 2.6062343 2.4548678 2.2034879 -1.1730453 -0.20422032 -0.26677534 0.033503443 1.5357848 -2.5887115 0.72852564 -2.161884 4.538361 -2.3216302 -0.19732201 2.7330475 5.374312 -1.9442494 4.558373 1.358031 1.0195459 -0.65463334 -3.4927824 -1.8518496 -3.1856656 -1.2178069 -1.116531 0.46663564 -1.4187273 3.9606147 -1.87542 1.8868085 -1.4377073 1.0254333 1.6174475 -1.8587973 0.8461246 4.5728927 -3.2819853 -0.70154375 -0.85642904 -1.4102141 -6.4716134 4.332351 4.778374 6.025679 -0.1724405 0.06262107 1.0048277 3.6393433 -1.7269083 -3.2644541 1.4971876 -4.7954555 5.559496 -1.6308111 -0.36821538 -1.6308812 0.11598654 1.0952532 -0.92122006 1.5208596 -0.8685235 0.17184898 -3.7887485 -2.665049 1.0670493 -4.6911435 -6.094344 -2.4282568 4.153068 1.0735528 -0.51005423 -3.9681602 0.543173 2.1384978 -1.5675251 -3.8100748 -2.9879103 -1.8833162 5.667445 -5.501707 2.1263819 2.6141362 3.4651885 5.8052382 3.404584 0.6483479 -0.91103554 0.24295259 6.849409 -8.529947 6.578362 4.013187 -1.6946554 3.5972788 4.785193 0.22320507 -7.4776797 3.04265 6.384635 2.3472545 -0.26009744 -4.16062 4.2709 7.191938 -2.7836761 -0.7199876 0.6287974 5.0745215 5.4655037 -6.664383 -1.1684314 1.5260808 -6.0346675 2.1427534 1.8710635 -1.2632535 -11.030581 1.2243919 1.6268623 -1.9931637 4.393466 0.3954688 2.8640199 -5.6376324 -4.1660633 3.9797666 -1.1103194 -4.784502 1.9582611 -2.6417556 4.4897094 4.422781 -3.7054381 -2.6413262 -2.7642972 2.9148977 2.3256931 -0.7104986 0.0730388 -2.245282 1.1767832 2.8785024 -2.305582 -1.5730596 4.982921 -0.53849554 -4.4242477 -1.5890598 3.6166525 -3.3436143 -5.8183017 1.2529632 -0.31278357 0.6001363 5.311715 2.0377414 0.90163374 -0.63271254 -2.3394508 1.6556003 4.9920516 -2.2141972 0.6615727 1.339054 3.7275312 -5.7390394 3.8227 2.105114 0.29468846 1.1788325 0.6910997 -0.57515347 4.473417 2.6211166 -1.9228783 5.0577793 1.4416668 -3.153149 4.200911 0.39060178 -0.058198784 0.46630523 -1.1136996 -2.5833495 2.2276845 -3.4691312 -3.0408916 -0.9416685 -4.8197346 -0.23910949 1.0277494 -1.6177791 1.1270965 0.2460627 0.70698476 3.6898725 2.7633333 -0.7677263 0.39049822 -1.3044848 -0.96995926 -1.1589605 -1.5610262 -1.9292285 -0.46171236 -3.4556732 -2.1802788 -1.3106098 -0.26188207 -1.0808039 -0.121554464 1.903129 -2.6373982 2.2586157 1.226946 4.248026 2.0643225 1.8554052 -1.9560677 -1.2311491 4.1176353 -6.5974813 1.0518397 -1.3710665 -1.2593153 -1.275548 -4.729558 -1.9174542 -7.234736 0.41967535 1.9413667 0.92381155 3.035645 1.8651106 0.7623248 -2.8602781 -0.60454845 7.347138 5.4553375 -3.0644314 4.113836 3.3765159 -0.33010802 -2.5109363 -7.6708555 -3.1675713 -6.021736 4.1364636 3.5831661 -5.186815 -0.714752 -0.03840167 5.929041 2.1038668 2.0941808 1.0042024 6.13175 -2.2232356 -0.6586545 -2.7508292 0.3531925 -0.47414076 3.096161 2.3113585	Chanoclavine-I aldehyde(1+) is an indole alkaloid cation that is the conjugate acid of chanoclavine-I aldehyde obtained by protonation of the secondary amino group. Major species at pH 7.3 It is a conjugate acid of a chanoclavine-I aldehyde.
476856	-4.254897 2.0865371 -0.3448671 -4.5231576 -0.6974132 -8.18643 -6.0952997 -1.2619158 -4.1506643 1.8212531 9.3489685 -10.822598 2.7018325 12.5287485 6.276416 -0.22839834 2.5788465 0.20185912 -11.630529 6.449709 -5.5305853 -3.3965971 0.8786218 -7.489692 -0.7945863 0.33386564 -0.9150879 11.077679 -2.8599253 -1.6257336 2.040501 -3.6035504 1.9164959 4.19554 1.2379334 3.9529653 0.07143473 1.9958448 0.44890225 -0.23294625 -1.181618 0.86612225 -1.3104656 -7.602254 0.07508591 -7.3809276 7.3150716 -4.484082 1.8550923 8.228213 6.467913 -0.13463289 2.1335766 4.4909344 -0.108017445 0.94408226 -3.1564236 -2.9584723 -4.024628 -2.5216613 -5.652507 -4.0883703 -1.8522034 5.907016 0.54916906 -2.3850641 2.2413352 0.4992704 -0.10410777 3.0524235 0.7232559 1.8754994 -2.1579816 1.3997083 -2.2234344 -2.3761666 -6.4444194 9.119518 6.049303 7.9379735 -0.38068995 -2.4815788 -0.5570515 0.725501 2.200053 -1.8608718 0.03991857 -3.2584147 12.061788 -3.567028 -2.0558054 -5.1567616 0.31648868 -1.0785307 2.7963076 3.8205738 0.93456405 3.0344062 -5.467964 0.04458143 1.3029025 -5.383145 -6.4497175 -3.8037949 3.676324 1.8760489 -0.26612538 -5.618224 2.0229251 2.229653 -4.1834764 -5.427863 -7.275984 -0.9956356 5.925432 -2.8132474 4.0044813 1.2998667 1.7571591 4.7146077 3.6934152 1.1414227 -4.5501976 1.0250812 7.9579754 -9.129564 6.048614 7.987832 -3.0016828 0.8211794 6.4947133 0.4951437 -9.002551 0.92427707 7.4219947 3.937008 -2.5817108 -1.772089 6.1732745 3.529052 -5.5312757 -1.5772741 -2.4001756 3.8564394 9.728101 -10.737041 -0.91168946 -0.1810272 -6.0381546 2.8790374 6.340206 -3.9881358 -14.389361 3.6174757 -2.9216406 2.7217968 5.01376 2.2825918 2.3078184 -6.8513956 -5.0194445 0.68636155 -1.4967855 -5.691601 8.5554285 -3.1003537 10.593428 5.440729 -2.7875776 -2.7564976 -0.098355666 4.356293 4.1922545 -0.44080088 1.2705812 -3.9646952 6.3752136 3.685583 -8.9511385 -3.7176805 7.048216 -0.9157953 -6.656636 -1.6196893 6.6828375 -1.4179851 -6.573254 4.685579 0.42905232 4.850655 4.5581923 -0.24319759 1.0368196 -3.6050835 -4.0102787 -0.3721347 2.325437 -1.2469841 0.7987217 -2.0276618 2.0427153 -5.9900627 2.9582431 2.9426887 -0.12936462 -1.1472392 -1.0917193 -0.434148 5.5561156 2.9528258 -1.327868 4.130354 0.8698428 -0.22544628 2.7068295 1.9743496 -4.2642193 5.4550447 1.2043035 -3.0093834 3.204256 -8.515509 -5.6829104 0.23002675 -9.394283 -0.40666628 6.717384 -1.4220046 -2.0267026 -2.2211657 4.0055246 10.121272 -0.56936777 -5.194984 0.022669591 1.1973873 -1.4311852 0.48770127 -0.19702877 -0.6823546 -0.6263224 -2.3041284 -0.25899878 -1.2409137 1.9093907 -2.143653 1.2333033 -2.0646265 -3.8614008 1.8608853 0.14984876 6.2716665 3.6359248 1.3747098 -4.3450117 -1.3314259 1.4630497 -4.390587 0.46010542 -3.5007818 -0.81740665 -4.679419 -5.2959332 4.185698 -5.3361697 1.4196943 -0.98037434 1.4724514 1.119827 3.4949691 1.8985703 -4.766912 -0.9485285 7.21457 10.821753 -4.6666536 4.838807 6.1153274 2.471059 -1.0500633 -9.165096 -5.688509 -7.882693 8.369771 8.826782 -2.7289379 4.339563 0.6873609 6.398681 -0.5153006 3.014831 2.1685016 7.369084 -5.5772076 0.5409595 -4.920401 -0.14286107 -1.9450457 1.0584449 5.274077	Meso-dihydroguaiaretic acid is a lignan that is 2,3-dimethylbutane substituted by 2-methoxyphenol groups at positions 1 and 4 respectively. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols.
21631105	2.541485 9.290768 3.2594342 -4.2589602 -2.6534646 -16.397993 -4.0078683 -0.6016604 6.771467 6.0842957 6.699057 -5.3986015 -4.5345745 8.571274 5.0401545 -2.45609 11.674448 -2.737784 -20.670109 8.791613 -2.7095022 -15.99185 -10.283125 -3.391724 -6.8588376 1.248678 1.0155007 10.858776 -0.6628923 -7.934206 1.6261463 -3.765926 1.5170695 8.305468 12.696568 0.11172989 -1.8788589 9.730219 -0.7758955 -1.8003948 -9.722268 6.9125767 6.49669 -5.237038 -1.9930584 -2.5234566 0.5355323 3.2518082 -4.1010895 12.70777 9.891103 -4.1570563 7.0337768 1.9723331 6.909276 6.0162725 -7.813353 6.9237432 -3.7142575 -0.3575037 6.789571 -7.3136754 -2.257623 12.491216 -4.930217 -1.4909985 3.758281 2.862099 0.86727524 -3.810474 -3.055993 2.759685 -8.81913 3.787285 2.6051307 -3.8336482 -10.618354 14.07729 3.13859 7.809328 -4.264876 -5.8477826 -2.7777963 5.2476873 1.0268139 -4.986859 6.7047563 -0.5943017 11.697181 -3.6091952 3.2912128 -2.8157172 -3.3223026 2.8230894 -1.6184814 1.1370914 6.164457 3.2629066 -6.220557 -3.3108587 5.530284 -6.0011506 -12.606764 -1.4778905 10.0805855 5.934962 -0.64478225 -6.3653164 -0.76880896 6.4378953 -5.7336073 4.192402 3.2337239 -2.6001089 17.29567 -8.026898 -1.1574321 1.3900993 7.441277 9.635036 4.476783 1.9503578 -10.548159 -2.790004 10.867756 -17.976141 11.671382 9.351205 -5.6174765 9.619721 0.055664577 4.374851 -13.784977 11.667696 19.988031 5.0464945 2.4739 -2.6082203 13.502141 12.035056 -5.348183 -0.64494795 1.9859393 3.1149466 15.289118 -11.222806 -9.138433 10.956353 -10.368467 0.4606614 5.5068784 2.2982283 -11.701207 4.196753 1.6161883 4.6183825 12.745846 8.127608 12.60889 -7.6150947 -11.581693 -0.58293647 -6.2666597 -3.9376523 1.0731844 -1.5002762 26.565102 6.792076 -12.909607 -3.6442304 5.853492 8.627173 7.4334354 -2.272358 -3.980215 -0.07635251 9.823542 8.206527 -5.0888205 0.816506 -5.9611263 0.7688613 -13.200802 0.59617245 3.3953948 0.30221993 -4.089583 -0.78248686 1.8669662 0.09721944 9.29601 3.4211943 0.9067981 1.3087869 1.3848988 2.46699 9.580032 0.49083522 2.4420578 2.1013248 0.462462 -2.5511632 3.5906832 12.666833 5.726736 -0.3493448 4.4476852 0.24770676 5.639505 8.670725 0.7520243 0.122942396 -5.6330304 -8.1048155 0.99193144 4.654824 -2.3084729 0.64031583 5.381715 -1.1329011 1.9762024 -6.81885 -5.0820174 5.282325 -6.9486446 -7.201007 -3.4949 2.9708385 4.852885 5.0252366 3.3632734 5.584466 3.351163 -0.0639522 -2.838235 0.8909728 5.1679454 1.4207152 -10.608927 -9.347805 -1.5351197 -1.4237376 -6.549049 1.1785789 1.6221278 -3.8325315 -0.19058608 -1.6365399 -5.269088 -2.04915 3.9100304 4.293094 -4.6620226 2.615245 2.5057082 7.5041494 1.2612119 -9.357122 -1.8440955 0.13921066 -8.354544 -4.019237 -0.7535711 1.3206161 -1.9251055 -6.4112897 2.841631 1.8290486 6.3112497 -1.961134 2.5703692 -1.6874368 -1.8224399 8.9083605 15.757337 7.424827 -0.37264904 1.5443029 0.19983447 3.576556 -6.707291 -6.2303095 -2.54506 4.9004803 6.193848 -7.002929 -6.231262 -2.7295806 12.072621 4.206387 7.1071754 -4.26443 20.710388 0.70377314 0.36054307 -15.426147 3.0834646 -4.9400706 7.952812 8.56007	Oxypaeoniflorin is a monoterpene glycoside with formula C23H28O12, isolated from several species of Paeoniae. It has a role as a plant metabolite. It is a cyclic acetal, a lactol, a bridged compound, a beta-D-glucoside, a 4-hydroxybenzoate ester and a monoterpene glycoside.
6419721	0.32226485 0.43507618 2.049962 -1.9365041 -0.89030606 -4.588566 0.27398986 1.1400242 -1.2886518 1.5726259 2.9290984 -2.3985538 -0.037370555 -1.7809598 -1.546516 -1.3314817 -2.4817939 0.5070864 -1.1008482 1.2543219 -4.4258885 -2.3936343 -3.470414 -3.2507253 -0.44009966 2.2563026 1.397503 0.582952 -0.026682958 -1.8300625 -0.9040593 -3.1655085 -0.1465545 1.6591926 1.8363159 0.49025303 -0.16943054 1.9351097 0.4320966 3.76296 -1.4793848 -3.1597338 -0.86009717 0.6844996 -1.6005754 1.2039707 0.051305726 1.1330245 -2.111234 1.5622654 3.1933012 0.34481525 0.8139478 1.5498636 1.5410197 -0.45078245 1.2533803 -0.06899248 -1.161745 0.38184363 0.41098362 -0.46772397 1.4175184 1.1329879 -1.8020304 1.4018701 0.6614581 -0.33033144 0.85870963 -0.3886012 0.39220706 1.8634359 -2.2956202 -1.307549 -1.9812946 -0.1062212 -1.7725598 -1.1276581 -0.9210195 1.8773353 -1.2039753 -1.8184428 -1.0236285 1.3324193 1.2201282 -1.7013278 1.0703231 2.7685308 -1.3158059 2.6772006 -0.37480026 1.4503202 -1.4858426 0.81086457 -2.459571 0.9359832 0.19519849 -0.46988785 -1.1765262 -0.045395628 1.5525389 1.23371 -1.2474062 -1.1120912 -1.0094151 -1.556552 0.6301429 -0.2249826 -0.13308516 1.425083 0.29944518 -1.5837386 -1.6426524 0.81859946 1.7867926 -0.9087162 1.6335565 -0.060926527 2.1025631 0.85443234 2.422671 -0.75250185 -2.194166 -0.4753642 -0.33912805 -1.8965442 2.6050665 2.8132875 0.9140079 -0.3036451 2.6443543 -0.06644799 -2.4266956 1.3296269 1.3191547 0.15500018 0.59923697 -1.1419995 4.0709076 -0.7260426 -1.1147796 -0.3950981 2.329162 3.3385212 3.300307 -2.0302293 0.44021124 2.2193043 -1.0053387 1.0595497 -0.6201761 1.8210878 -2.9426136 -0.72826123 1.0055325 -0.16620296 2.7290661 0.9778353 1.3256663 0.452411 -1.9245353 0.6526981 -0.44592875 -2.3635154 0.7071328 -3.5084362 2.025355 0.55558753 -2.0339758 1.4981312 -0.104269505 1.36215 0.20991227 -1.2748101 0.34836656 -1.0114944 3.8181903 1.7974043 -0.8418304 -3.933547 3.1023724 0.11535593 -0.62391955 0.69951737 1.5577351 -0.8764055 -1.6559868 0.26216966 1.4342608 1.7347294 3.3617837 3.8895261 -0.5753307 -1.2760916 -3.68742 1.3397192 0.5657014 1.1680428 1.155892 0.10778421 -2.6818626 0.06449806 1.6641107 1.9401591 -0.5196408 -0.8830035 1.3912555 0.5225008 0.61205226 1.8725034 -0.3189481 -0.5269463 -0.7363178 0.3746779 1.6854138 0.72207296 -2.4308925 -0.72207576 1.1583252 0.12415737 0.8082938 2.146544 -0.907916 0.744275 -4.030457 -1.1168131 -1.7806271 -0.006935686 -2.274032 2.4236352 -1.0982165 1.7178566 -2.4134684 -0.7753852 2.4917595 -0.688982 1.9053967 -0.39221787 -0.12659287 1.0315222 2.7619183 0.047671907 -1.0122138 -1.1797862 0.96543527 -1.7060341 -1.5582161 0.9698363 -2.774749 1.5809805 2.3727703 2.0165997 0.36674806 2.611718 -1.0548311 0.6243161 1.2124898 -4.524793 1.9851902 0.22168475 -0.007686967 -1.486454 1.2326634 -1.0154678 0.8668477 1.0455284 2.4734561 0.98893875 3.7682457 -0.8628709 -1.4082723 0.88052404 2.3785207 1.7377143 2.6879468 -0.5843524 1.1019466 -0.11546442 -2.6936252 -1.342209 -0.53508204 -0.36603683 -3.2690568 -1.1451831 2.9138467 -0.7800671 -0.2799267 0.38468063 1.4547163 -0.61238647 5.1497593 -0.001051724 1.4977326 -2.1946225 -1.364449 -2.7272496 -1.679062 0.10260683 3.5631971 1.3198235	D-cysteine zwitterion is a cysteine zwitterion. It is a conjugate base of a D-cysteinium. It is a conjugate acid of a D-cysteinate(1-). It is an enantiomer of a L-cysteine zwitterion. It is a tautomer of a D-cysteine.
122391281	5.9155307 10.5446415 1.5889562 -6.707182 -3.5278597 -11.039797 -5.728677 2.3267949 -10.708539 9.219587 14.287663 -8.628253 5.840361 6.905441 4.580473 -5.449054 6.5036154 6.3760467 -16.984703 7.0216565 -4.742422 -4.9168134 -2.2840488 -10.853049 -8.299277 7.569798 6.5711613 17.495392 -7.410188 -7.3254776 -2.9913104 -5.381616 -4.6706376 6.7224784 15.655065 9.491382 -0.504215 7.6815114 0.16027392 6.1143336 1.3249143 -7.1198993 -0.6019807 -0.45147246 -9.476786 2.8753095 -0.9727502 1.0253718 -3.5514278 2.2771218 8.17465 6.552647 5.6411834 6.0132647 2.0781069 -4.440448 -3.8484166 2.4483442 2.4758327 -6.6033363 0.8933326 -9.543874 -2.3815882 11.08412 2.6377118 -1.8290678 3.5165029 1.6806493 7.1524353 -12.286748 8.240519 0.29250094 -7.5181804 2.434365 -0.8497954 2.2673194 -9.140083 10.031423 2.891347 5.4757133 -4.6041512 -0.3805998 1.7903167 12.342623 2.5702934 -2.2163453 -4.3141303 -0.9917668 11.290823 -6.5770645 4.6122885 3.0147104 9.14184 -2.1434333 -2.691694 1.7698153 -1.2316151 0.23716594 -0.29965562 2.6298652 5.3224998 0.08626364 -7.4805336 -3.168077 -6.2338853 7.1069617 -3.9902692 1.1132009 5.4164753 9.050916 -8.052762 -1.0910406 -13.927146 -6.4336886 -1.5230557 2.494316 -9.005708 7.2435575 5.9641094 11.408973 15.014369 0.0349463 3.1453898 2.5520604 10.492932 -21.954012 11.286187 13.950617 -6.808604 9.820317 10.491779 -6.567194 -4.7802267 2.1800537 9.045941 -7.894944 2.1151466 1.9886903 14.429181 4.234358 -4.267267 0.9833907 6.1227274 7.217721 11.039735 -16.393362 -5.3552775 8.738321 -7.406251 -2.421517 -1.5609977 -2.834628 -11.354891 3.5271785 -0.028608285 1.2032442 -1.4397295 11.886857 16.432585 -2.01083 -12.476595 9.265256 0.36251402 -6.5088544 8.838745 0.8899084 4.7971177 11.7572365 -3.514032 5.376458 -0.81399137 12.083906 -2.6130092 4.051391 -3.55839 4.008606 17.259048 5.1248875 -6.988715 -5.866213 3.530037 2.4321558 -10.560057 -1.9661641 7.2560825 4.9090023 -8.086361 -2.784985 5.0943213 7.8057804 5.5738654 13.63753 3.5681942 -5.7843866 4.3843074 9.127284 10.035993 3.33075 8.41445 1.6195948 1.1117544 2.93781 2.8955898 -0.83223015 6.277646 -5.041896 1.1923385 -8.119838 5.6587696 -4.434781 -1.4539696 3.7039287 7.179553 -10.490118 5.0645185 -3.8956394 0.34443703 -7.5518694 7.702264 -4.0430923 -2.4719229 10.053812 -4.5702662 5.3795877 -16.301493 3.7776518 -10.155769 1.7878817 -4.5880504 7.9874153 7.1138887 3.029503 0.9068952 -5.9379616 4.55905 -3.1721027 8.833439 -5.962603 -10.144568 -11.766276 -4.1952186 -2.3450093 1.1541767 -6.0133095 0.00515759 6.961183 -4.3465734 -2.1702063 -4.997689 9.930261 9.8636675 3.885908 -1.1835988 2.7081318 4.060275 -6.11641 11.3187685 -0.36715117 -10.7874365 -4.756097 5.8344846 -8.1227665 -3.648725 -4.100454 3.0327935 3.9391832 12.462121 -2.8651733 9.254848 -4.17851 -7.0930376 -1.9335841 0.7242414 2.9228137 0.27066323 14.211332 -0.53251916 3.3460188 6.8493977 -6.503702 -9.358839 8.287154 -5.148642 2.6906414 9.470575 7.0546536 -0.1991203 -2.2886052 10.61201 7.268939 6.4529915 2.3106377 5.292788 -2.2461889 1.5154657 -0.59518415 0.57066727 3.3918378 5.6081204 2.4515235	(7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoic acid is a docosanoid that is (7Z,11Z,13Z,15E,19Z)-docosapentaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoate.
56927867	5.720334 6.8660207 -1.8568199 -2.7835333 -5.5703564 -7.448034 -6.868641 -0.61971676 5.449557 9.345694 8.314867 -6.1621127 -3.0646653 12.726625 3.030812 2.1953847 13.506289 -2.7308807 -12.238176 7.371997 -4.5468397 -13.589438 -12.35765 0.77148837 -10.268479 -0.54054844 0.02177962 16.755114 0.7920044 -6.6816072 2.6410263 0.3826789 -1.5016114 6.251525 12.312602 0.39582998 -1.6149871 7.5674148 -5.0690737 -0.7931139 -8.219365 5.620838 14.491846 -1.2845172 0.11791028 -3.1893935 3.1893137 -2.3501868 -3.4039347 6.173168 8.275943 -7.3736663 6.0598874 -1.2318248 2.8503406 7.966532 -1.8076209 7.7788916 -3.0284083 -0.39627463 8.2750635 -7.221616 -4.3080974 14.025234 -5.122716 -2.3788774 4.195563 3.955393 2.6057572 -3.7043607 -5.9810815 1.3471706 -6.4167814 1.0267482 5.4329605 -5.0290246 -4.2635922 13.947431 5.4267297 6.063127 -5.082197 -3.2979264 1.0601808 9.539649 2.2126381 -9.7641115 6.376936 -5.523745 15.317903 -5.7096305 3.7412302 -1.750334 -4.044184 1.963341 -6.191049 5.9031734 0.41964817 1.2528111 -5.266956 -4.504571 1.6277306 -10.809804 -11.39209 -1.0768576 8.863486 5.8920684 -7.802214 -10.650257 -5.8817687 9.752535 -10.343159 3.1911983 6.9162283 -0.48936027 11.757389 -6.8287697 -2.3153017 -0.024440914 7.3192325 7.769204 2.494284 3.5479746 -5.792854 -3.121946 9.382127 -14.323426 11.192568 5.8381767 -5.554972 9.51606 2.982785 3.9364455 -12.687367 4.00943 12.556267 4.966019 7.2102065 2.6716955 10.158073 9.807262 -4.890106 0.617093 -0.24241883 4.500088 2.0577197 -6.2126713 -7.4136496 6.793436 -5.6502047 -1.1742013 -2.7119565 -0.52257043 -8.933959 2.1253898 5.5781994 -0.3887615 8.423546 4.6701317 7.7036495 -4.2783256 -9.209322 1.7281524 -7.887822 -3.9968457 -11.887461 -3.1004958 14.195524 3.7037444 -9.680038 -4.337218 1.2103977 5.165995 3.4329834 1.08115 -3.5611396 -2.9226766 1.6715877 10.24374 -2.5701776 4.5982285 -4.5163493 5.777304 -11.738518 -0.76507914 4.267631 -0.22781071 -4.2170253 0.74425465 2.771906 1.4120516 9.676249 6.474674 5.656701 -5.7706323 4.1011963 2.7974317 9.652803 -0.05540555 1.9805695 5.4260745 2.919978 0.74961066 5.3592186 9.404916 6.998089 6.7308908 5.151469 -0.7125996 3.2488892 8.854219 2.2140107 -2.0493782 -6.3445873 -8.263863 2.633156 3.5418172 0.8903216 -5.088177 -2.5602217 2.3093796 5.555474 -6.385236 -4.8415923 0.18774784 1.0379319 -9.243251 -2.8346758 1.8417163 2.343045 4.960603 0.37216985 -0.32877326 6.769022 -1.3466057 1.6116714 5.33447 2.7174482 1.1729057 -3.017178 -10.15362 -6.605908 -1.8232745 -6.7479544 3.9047668 -4.860085 -4.074761 -0.59988683 6.2065926 -5.0546103 -7.482317 4.1342278 1.4072052 -2.6029615 2.9893646 -0.6479795 7.762941 4.546541 -4.514055 1.6977674 1.5521123 -7.5634203 -0.16322954 -4.2148256 0.7562307 -6.6392097 -5.7245836 0.8180667 -2.0142028 5.8987985 -0.9533295 -0.17351939 -1.6133405 -4.4078197 8.965584 10.752089 -2.213709 -3.0497713 -1.7000027 -2.86556 -6.944365 -12.789991 -5.36088 -0.55189925 3.4056888 0.58503294 -10.404465 -11.951774 -1.8865871 10.438523 3.7585146 3.3372755 -3.0250192 16.292738 1.7703949 -3.050339 -14.816378 2.4076924 -4.5036073 2.0459993 8.04118	Gitoxigenin 3-acetate is a steroid ester that is the 3-acetyl derivative of gitoxigenin. It is a 14beta-hydroxy steroid, a 16beta-hydroxy steroid and a steroid ester. It derives from a gitoxigenin.
118796916	1.0505102 6.84124 2.0710988 -1.6278982 -0.78512007 -8.523344 -1.5450236 2.2246993 4.451931 4.0379596 1.1014115 -2.4961133 -3.3937714 6.058609 1.8175366 -1.1036298 2.663074 -1.9251174 -9.756032 5.597314 -4.9189477 -8.287362 -5.8522663 -2.635167 -5.6968484 2.1528323 0.94344646 3.758947 -0.2470698 -2.840469 -0.25567502 -1.3457861 1.2495667 3.3737178 7.7635098 1.8070452 0.3060894 4.453001 -1.1962836 0.65957856 -6.093073 0.54505134 0.27040982 -1.5731169 -1.4915181 0.96462756 2.0470476 0.16914365 -2.4308376 5.845544 7.0399933 -2.6197004 5.416356 -0.06360913 6.8578 -0.30615777 -1.9599028 1.2259746 -3.5718582 -1.3095993 2.9492798 -4.764589 0.03390629 3.5496013 -0.10529888 1.1488461 1.0692003 2.8539484 -0.3636114 -3.643415 0.47984487 3.2370455 -4.74601 0.994904 -0.20397718 -1.9865916 -6.535985 4.808065 1.0699728 1.2857461 -2.0420885 -4.209946 -0.43194556 -1.2453773 0.48549786 -0.8440125 6.918454 1.5232211 5.579935 -1.5714278 -0.5824929 -0.10232602 0.90639085 -0.5008626 -2.170112 0.19667442 5.810005 1.7900794 -0.012967318 -1.5429232 5.3482327 0.065858915 -6.546599 -1.357299 2.195171 -1.0425038 0.39644083 0.1264387 2.2409496 1.8958853 -4.657337 0.2691974 1.0200175 -0.84349275 7.3286104 -2.6594386 -0.7184921 -0.5330429 4.7928925 2.6925654 6.117055 -0.40120518 -8.784221 -1.3257675 2.2063744 -7.156828 6.9152336 4.820952 -3.5042312 4.538646 2.3599806 3.2732384 -5.4637055 4.3353987 10.043859 3.6322649 5.484445 -1.9621501 8.076993 5.8678856 -2.1259046 0.90198255 -0.19232303 1.6953825 8.699869 -5.1061277 -1.9801831 6.909817 -5.4135857 2.1119301 5.686992 0.7519951 -7.8503056 -0.75122404 0.2979316 2.6242118 8.945036 4.675933 6.481754 -2.2027845 -5.676479 3.0155728 -4.0749793 -1.4182407 1.8049378 -2.6935534 10.292662 1.1259458 -6.938003 -0.155892 4.524387 5.2915454 4.1342773 -1.6023129 -0.9781127 -1.0075123 4.9759994 4.563966 2.6614568 0.7716682 -3.2912269 0.922905 -5.2387233 -1.7008761 -0.10749297 -3.8668175 1.2312479 -1.4816585 1.3279048 -0.3431091 2.720389 4.49567 1.2297541 2.3579874 -1.8703556 2.1319113 2.1476462 -0.5934084 -1.767345 0.57852966 -2.157014 -3.2792666 3.7210846 6.3095875 2.4082403 1.5356439 0.42308867 1.0331748 4.186001 6.2955813 1.1853356 0.77504325 -2.2420125 -1.1925673 -3.1291833 0.8985505 -1.7919443 2.369849 4.918773 -2.6736898 -1.831829 -3.6084228 -1.0969245 4.981732 -1.805774 -6.3917475 -1.7074333 0.22445068 1.0308123 -1.9184948 0.7358556 2.8971288 1.9757249 0.42817655 -0.83325624 -1.1462486 4.8691845 -1.8586762 -2.4958487 -1.9339811 -1.7365874 -1.2685807 -1.833015 -1.0096802 5.8515754 -0.10085801 -1.1796194 -0.022813722 0.6975623 -2.2922626 1.5549601 1.2013881 -1.7886976 2.3893063 2.8309138 2.370509 0.5202535 -6.5691066 -1.1095163 2.316125 -3.2737117 -1.0121734 0.7602532 -0.9580156 0.55006754 -1.8561368 1.8148868 0.20857877 1.7330148 -0.7601339 0.55170006 2.4847078 1.0633191 -0.7357042 6.588399 4.498991 1.0208148 -4.1164184 2.3901882 2.8485146 1.2839036 -3.3954577 -2.018864 -0.31479496 4.385507 -5.866061 -1.6429728 -2.5428731 2.4662094 2.0780544 0.7261779 -1.4849825 6.9098215 -0.5566895 1.098087 -6.0408444 0.09609255 -0.38825682 3.475786 3.606556	Valienol 1-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of valienol 1-phosphate; major species at pH 7.3. It is a conjugate base of a valienol 1-phosphate.
439213	-0.78033525 3.386322 1.202956 0.8800749 0.4997779 -8.928266 -0.10097872 -0.74295604 4.7474203 2.1841807 -0.8733147 -3.2696471 -4.275043 3.0489652 1.3257102 -0.39245296 2.0152755 -3.471715 -10.768877 4.7102566 -2.3224938 -6.46933 -4.541651 -2.1544588 -3.594729 1.9503642 0.07805039 2.0321403 0.45665076 -2.2319314 0.94281983 -0.29190862 1.9876981 4.233034 7.4449058 -0.44514364 -3.6032834 3.7481284 0.7086907 0.23122558 -5.3630314 1.2834548 -0.39106777 1.0778276 -1.6451194 0.30864716 -0.6324203 2.8944056 -0.935526 8.463261 2.1179326 -1.2869773 3.8518944 -0.019069888 5.4159493 0.67726064 -2.0220203 3.8504326 -1.6265897 -1.6237488 1.5260353 -3.022751 0.8851482 2.5594559 -2.5079594 -0.5529661 1.5109288 2.9784038 -1.723256 -3.1459222 0.9864627 3.0641541 -3.9457922 1.0534425 0.5873546 -3.0955079 -5.773482 4.8654566 -0.325214 0.84379894 -3.1994443 -3.4014163 -2.4083734 1.3573812 1.8120859 -0.78772134 4.138683 0.9582687 3.3725185 -1.6275672 -0.22816421 -0.7043089 -0.66402936 1.2273355 -0.7307942 -1.8788998 3.2959337 1.3381977 -0.3956797 -1.1041096 4.4479756 0.05026381 -5.7155266 0.32586893 5.0285544 1.2578843 0.43689042 2.101247 0.8758381 1.3046383 -2.935032 2.3763578 2.1207006 -1.3672123 6.8163176 -4.6158137 -1.2316867 1.7821406 4.1434746 3.6418488 3.701201 0.63051575 -6.24722 -1.3173454 1.814461 -7.104045 6.562716 3.0526302 -5.5913424 3.0998545 0.54344475 1.8879517 -4.2686806 6.229214 9.553787 1.1990988 2.8400166 -1.0241495 5.956376 5.028715 -2.9509132 0.23789592 2.3388455 1.6815438 9.208599 -1.6087685 -4.253626 7.112987 -5.495647 1.2764235 4.4710336 1.4370993 -3.4461179 1.3988407 -0.55623615 3.0267124 8.380108 3.6734138 7.45948 -2.1884508 -6.581824 0.1646739 -3.5339384 -0.38139617 2.296618 -1.3098644 12.076508 2.7501826 -3.25882 -0.38335884 2.990731 4.3606734 3.636761 -1.6075844 -1.051134 0.80708766 5.0178885 4.4580355 -0.8526462 -0.6041691 -5.0133495 0.7172523 -4.282331 -1.090748 1.1057022 -1.5797701 2.4436483 -4.7032313 2.1444867 -0.8848111 3.0162833 2.183301 0.81217265 2.8984833 -0.40146372 4.1100936 0.43273342 0.7243623 0.8748594 0.45174927 0.34696114 -1.1418575 2.6067514 4.6109324 2.726592 -0.5057726 -1.2440102 0.25122073 0.19281608 3.1008863 1.0365623 0.06168309 -3.1361184 -1.0564215 -2.1630669 3.7196157 -0.5108647 0.613662 2.074916 -3.3660321 -1.0725032 -1.8462129 0.16166292 4.8566604 -1.9578059 -4.902561 -4.7960315 -0.4470036 1.8637328 1.5372593 0.15314965 1.1467583 1.3203112 2.081239 -1.6940814 0.40791965 4.8302326 -0.11821891 -4.853263 -2.2234902 -2.3485937 -1.7105831 -1.0707971 0.35206014 3.164897 1.0554652 0.41943443 -2.7721958 -0.7026449 -0.8761966 1.4171768 1.3172381 -3.3222682 3.46463 3.5251887 4.024407 0.03869126 -6.820132 -2.6111145 1.7338638 -3.496599 -2.3669326 0.9123471 -0.21470703 1.1381695 -2.11946 3.9803693 2.270266 3.7222161 0.017815765 0.18708523 0.77247995 0.012352057 -0.49742216 6.1454487 6.344329 0.245394 -2.9868894 2.6260712 2.9542837 1.1255413 -2.2260618 1.08318 -0.3300743 3.8363364 -4.395828 -2.5893726 -1.3322778 4.7544346 1.8525686 1.6441458 -3.374163 7.3068156 -0.36353675 1.5865963 -6.219243 -0.0612261 -1.0354873 2.7180126 1.7646451	2-amino-2-deoxy-D-glucopyranose is a D-glucosamine whose structure comprises D-glucopyranose having an amino substituent at position 2. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-glucopyranose. It is a conjugate base of a 2-ammonio-2-deoxy-D-glucopyranose.
101143062	4.7997947 6.39325 1.5726162 -6.15516 -2.1806352 -5.420686 -5.1646905 3.1954732 -8.863933 7.109153 11.148712 -6.365488 6.0372014 0.40864414 1.3514456 -5.127513 5.5390754 5.189251 -11.176885 2.794499 -1.3113254 -3.803867 -0.12562498 -10.179735 -5.0635934 4.5082016 4.221908 11.70839 -5.7047048 -7.0063 -1.3968787 -4.508678 -2.455682 5.316477 11.7328615 7.547954 -0.19615148 8.516456 0.9076318 6.359183 1.1701214 -6.4540834 -0.77664995 -1.5336123 -7.721273 3.951474 -0.6396006 0.98357743 -3.1412823 2.3113291 7.4263678 5.2070704 5.1807933 6.1797967 1.3597218 -4.730171 -2.1469886 0.35676944 1.8367212 -4.1947184 0.59840536 -7.6671567 -1.0739871 10.774739 2.0356884 1.7307888 2.0731726 0.12872754 5.5276294 -7.9521456 5.2279267 -0.76013386 -5.562276 1.3665607 -1.8232999 1.3286572 -4.7428837 7.202084 3.9083257 3.638681 -4.435931 -0.42036477 1.4945917 10.099337 2.1104558 -1.3922157 -3.5499747 -0.19424373 9.545066 -6.572743 2.462281 4.255785 7.5240593 -0.54764634 -1.9560399 -0.6242744 -0.39546388 -0.6651755 0.33890232 3.2515423 3.9032884 0.7321483 -5.595727 -1.960541 -6.7150393 5.592444 -1.1377352 -0.08195555 4.1860805 6.313546 -3.8910606 1.3154042 -11.121557 -5.078881 -1.314577 0.9508399 -5.694236 7.69629 5.2941623 9.482019 11.591405 -0.21304414 3.4482973 -0.027566997 7.302769 -16.077126 8.366984 11.1948805 -3.7470534 8.29718 9.202829 -6.517984 -5.170289 3.2739923 7.108284 -4.0780463 2.742571 0.21719173 12.637114 4.3985796 -2.4283493 0.99666256 2.244839 4.9398403 8.215563 -15.5351515 -4.963866 8.522766 -6.419908 -1.1759202 -1.636425 -1.8352532 -8.932577 2.332169 -0.5839902 0.38093743 0.660602 7.9928765 13.591491 -2.860699 -11.791375 6.200349 -0.588167 -5.158103 8.174447 -0.20871651 3.536017 10.786135 -4.4083257 4.763785 0.3145861 8.426907 -0.2958565 3.986019 -1.7142674 2.4387972 11.804152 3.5213556 -6.6946936 -5.5935755 2.8577557 0.72829986 -6.4365606 0.059537157 6.5257363 3.094436 -5.586417 -0.97207797 2.1616592 6.1695557 3.1449893 10.855003 1.6186463 -2.5678725 2.7820332 5.569587 7.4645348 3.4986072 5.9695253 2.2976081 -1.5948129 1.4773734 2.0479555 0.75925225 1.2216632 -5.450337 1.9320306 -3.9913874 3.6570752 -1.7381191 -2.9731634 3.201372 7.321336 -8.694655 5.7116427 -4.4148955 -1.2048784 -7.009571 6.622837 -3.1818495 -3.007067 10.552742 -6.9450107 4.425966 -14.456045 5.3692365 -6.368854 0.13813622 -4.3456407 4.987889 4.0930114 2.2134657 -1.4765983 -4.8712354 1.6335309 -0.7429099 7.567591 -3.8993583 -6.7568917 -6.143249 -3.142616 -1.4290316 1.1410089 -2.4124007 -0.19114947 3.863115 -1.6643807 0.35929954 -4.641918 9.464501 8.033266 1.2708085 -1.4519572 1.4917185 2.467842 -5.104802 9.694204 -2.8636916 -7.413477 -6.3093314 3.9022765 -6.5422444 -3.9473245 -3.8747334 1.1960291 2.88391 7.3635726 -3.6965218 7.391011 -3.0385892 -5.0255265 -2.2752728 1.8733473 3.5012348 -2.1783698 10.580234 -1.7498255 1.669426 5.4662004 -4.6880503 -8.349604 6.551919 -3.1303322 0.706558 5.8746324 6.211131 1.8799268 -3.001495 6.7238584 7.0688744 6.157536 1.641681 3.3426404 -0.5041083 2.766366 -1.87828 2.860514 1.5610756 2.9976194 3.486056	11-oxo-ETE is an oxoicosatetraenoic acid that is (5Z,8Z,12E,14Z)-icosatetraenoic acid bearing a single oxo substituent located at position 12. It has a role as a human metabolite. It is an oxoicosatetraenoic acid and an enone. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11-oxo-ETE(1-).
241	-0.84885406 2.6294732 -0.14457 -0.91684794 0.24428138 -2.6336737 -3.3719487 0.6931599 -3.1323948 1.2183814 1.2362523 0.24273697 -0.08855134 0.98289216 1.6064595 -1.3601193 0.4490778 0.08444336 -2.0725312 1.4290363 -1.3006227 1.0419376 0.28666732 -1.1134286 0.096112534 -1.0701187 -1.0040939 1.0182344 0.4261483 -2.0110867 -1.7301095 -0.58241165 0.044033468 -0.2958079 -0.75015014 1.4111503 2.101143 0.2475197 -0.33159137 -0.07950999 -1.9980409 1.1495721 1.7527729 -0.63709223 -2.1069942 -1.1205717 2.3175206 -1.1959046 -0.6246388 0.111941375 2.9284046 0.08512209 0.6844618 0.021573476 -2.2667232 -0.6691911 -0.6972182 -2.0573037 -2.8880877 0.4650182 0.65592074 0.42152107 0.54136735 0.9540031 0.10594483 1.6682081 -1.8672688 -0.58751583 -1.0199232 0.9613218 -0.9303888 2.5068214 -1.4174824 0.43730778 -0.17987302 -0.3312732 -0.32507053 1.8627377 -0.1383132 2.1786723 1.6030097 -0.30918175 0.9301397 0.29478 -2.3966308 -1.0142956 1.8013152 -2.5991735 2.2185163 0.6566999 0.10017687 -3.1891444 0.17549652 0.76735723 0.23252891 0.48249203 -1.7774391 0.35296983 -3.0107684 -0.6309189 -1.9195172 -0.50747216 -0.5425485 -1.0700116 0.6153163 0.59673655 0.49825144 -1.9257451 0.948379 -0.8425677 0.503354 -2.8322582 -1.9206419 -1.0540066 1.6101143 -1.6609004 1.4918318 0.8432963 -0.50947934 1.1800427 -0.34398267 -0.16259328 -1.4209359 -0.051332742 3.3055987 -2.50077 0.034885794 1.1016235 1.3218541 -0.98075974 2.13045 -0.12539537 -2.2192357 0.46887064 1.2019627 1.3416293 -1.6002145 -3.134337 -1.7704701 1.0566932 -0.7790139 0.6893191 -0.14451788 1.4800148 4.3619013 -1.825738 0.17590636 -0.52259797 -1.5573428 0.9092242 4.4789543 -3.4368625 -4.6183066 1.1851811 -0.29650486 0.09924814 -0.0012532175 -1.3648753 0.5285498 -3.6533775 -0.14707263 -0.5082502 -1.5400373 -0.56918156 1.0073164 -0.019812392 4.012599 0.915752 -0.6011456 -1.5860915 -0.6353135 -1.7068617 2.2885969 0.14151049 2.3539293 -2.362523 1.4203734 -0.433462 -3.4332101 -1.1216605 3.6721501 0.6241691 -1.8833556 0.053430453 1.4516822 0.9845012 -3.1903858 1.2794223 -1.7601328 -0.072266355 2.215174 -1.4243567 -0.49392936 -2.0053833 -2.3630285 -1.2917955 1.8514328 0.25354674 -0.5675615 0.13177438 0.63751614 -3.6951137 0.7612845 1.2280982 0.19957043 -0.29243758 1.0744507 -1.0411505 2.0761771 1.3811157 0.2387326 3.0292788 0.071563795 0.7029251 2.0128949 -0.3817717 -1.5593929 0.769037 -0.21586421 -1.4808397 1.1077697 -2.8791149 -1.0514685 -1.7744926 -2.7352219 0.4042018 2.3305426 -0.4245291 0.04514104 -1.0612364 0.6205532 3.0286674 1.6543931 0.44715393 -0.9146236 -0.6344308 -2.2625985 -0.33949128 0.5523299 -0.9009056 -0.6931285 -1.3992189 -1.4601934 0.25717753 -0.8973137 -1.0727533 0.6272999 -0.86076784 -2.1348374 1.3397255 0.122205235 2.7745557 1.4937674 -1.5644331 -0.9826283 0.25420314 1.350966 -1.296449 0.03249313 -1.8680663 -1.276902 -0.15838261 -2.8300533 0.7579987 -1.9575545 -1.5580018 -1.8230333 0.5794996 -0.14009519 2.3133712 0.8009963 -1.1048868 1.3668255 2.960525 3.1148973 -1.5495431 1.1609176 2.195053 -0.4723119 -0.89355 -2.0481534 -2.792715 -2.244902 2.421099 0.9586698 -0.19338173 2.7992134 -0.6275439 1.1049007 -0.390534 0.7347313 1.0924908 1.400864 -0.6185922 1.0358305 -0.98856235 0.23935711 0.24299398 -0.25880885 1.5679996	Benzene is a six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system. It has a role as a non-polar solvent, a carcinogenic agent and an environmental contaminant. It is an aromatic annulene, a volatile organic compound and a member of benzenes.
118797963	1.9501754 4.1854243 1.0400037 -9.662776 0.6680684 -11.201094 -1.1491079 7.3034244 -2.3564456 4.2145295 4.5149875 -12.836639 -2.6742465 0.17555796 -1.5014317 -2.7607515 -1.3921466 2.896447 -18.078087 3.1560547 -10.523464 -10.357309 -3.758722 -17.008572 -6.3831553 9.830013 0.7543481 13.751472 -5.7532005 -6.646626 3.1692297 -6.047495 -0.32165796 10.089941 14.593947 7.0133495 -8.835314 18.38316 -5.075271 8.12813 -6.76709 -9.101943 -0.7161283 -2.4678419 -12.301748 -2.306508 -2.8221753 4.8796573 0.061393738 14.351862 10.085454 1.4089725 8.610065 5.1517386 9.931365 -7.830388 1.2546048 2.4876194 0.515301 -3.4748623 -2.7243726 -14.926887 2.0358052 18.546505 3.9890194 0.5977722 1.2212017 1.9866614 3.386968 -5.608699 -1.1395558 0.9817157 -9.789773 8.549826 -2.597829 -2.2930453 -6.584132 10.993823 1.3646253 4.7785273 -13.477194 -3.0806515 -0.7253158 9.573707 5.0041647 -4.6250176 5.622763 3.2721767 17.642982 -7.5108075 1.3967148 6.5102015 5.9448786 -0.6603044 -0.6074447 -1.0006225 1.9136146 0.2453094 5.040515 7.1978774 9.005644 4.2856116 -8.863372 -1.7862076 -5.931339 7.7431583 -1.4737867 1.6912389 2.3103535 12.282977 -8.155117 6.2282133 -7.2295356 -1.2152445 6.081483 -5.7836637 -1.2956893 6.768592 10.066359 13.481198 14.432182 6.3256035 -11.839572 -1.3236778 4.465582 -22.414434 14.134956 14.567371 -4.7978487 6.075726 14.138154 -7.187697 -10.427399 9.341828 13.493644 -1.9463665 6.8428135 4.4611354 19.749996 2.1867101 -11.093188 1.6965004 0.060210407 6.9209337 17.680439 -18.866545 -9.591928 17.083206 -13.070976 1.9933025 5.608086 0.2191932 -11.259669 5.326865 -5.824928 5.0722675 12.676977 14.324051 20.258314 -2.4242303 -15.977796 2.4178808 -8.846023 -9.624718 6.3704085 0.37817267 14.877612 14.868987 -8.225902 6.6563115 5.525526 13.79776 -0.6885924 1.245423 -4.4570503 -3.2710676 19.282492 10.29689 -17.217815 -16.88917 0.41235188 1.5230708 -8.976399 2.4872496 9.462403 5.413421 -2.57748 -1.87716 7.373907 11.910588 6.05029 16.949923 -2.7781734 -1.8323758 -0.45736682 2.96871 1.1856838 8.718267 7.586212 3.355495 -8.135438 0.50077367 6.332562 8.878515 3.5036216 -9.707913 1.5186046 -0.50667405 0.33482078 2.8430223 -2.6976585 -3.2643557 0.8567949 -11.447278 -1.6171759 1.8133867 -7.9783626 -1.5209037 10.30995 -5.790734 -5.075854 5.218605 -6.6705904 7.3586283 -22.484804 -0.16247395 -10.315703 2.0970647 -7.371943 11.195667 1.0770319 3.5502381 -6.7090926 -4.082603 0.56181014 0.4035255 15.927402 0.9569583 -7.6922154 -0.90529644 -4.3870316 -3.4743295 3.0336368 -1.9919007 6.1010685 4.801146 2.3027184 -5.2103662 -6.6041646 4.3677626 8.912238 -0.37122872 -3.5567126 5.046903 2.3926768 -0.4200733 7.124202 -12.739982 -8.53709 -0.81726426 -2.408332 -6.883317 -0.66413426 -3.9269266 6.7949286 -0.28879133 3.805312 -7.59215 10.835152 -3.7887795 -6.081289 -6.0863967 1.4323443 2.3307445 6.5058427 14.427119 -4.3233786 -7.1797366 7.8747153 -4.951022 -7.622831 -3.3671677 -1.8004861 -1.588016 11.269689 0.5450322 -2.0668402 -2.067704 10.930456 6.980148 9.928668 -0.4182404 12.387026 -3.0769958 1.710254 -15.857929 5.489712 -2.6429582 6.252751 7.6428084	(24R)-24-[(alpha-L-ascarosyl)oxy]-2-methylpentacosanoic acid is an (omega-1)-hydroxy fatty acid ascaroside obtained by obtained by formal condensation of the alcoholic hydroxy group of (24R)-2-methylpentacosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and a monocarboxylic acid.
117064919	1.6815232 4.1482487 1.3211169 -7.5383663 3.5573254 -6.419046 -3.4570222 4.345531 -7.222352 4.374899 8.059139 -9.998262 2.2450922 1.5664568 -0.12427618 -5.101497 -0.7307831 5.2835 -14.29174 1.2215704 -3.9779677 -5.6126814 1.2826252 -11.480419 -3.8480496 7.809386 -0.451263 12.337922 -5.796969 -9.319057 0.5312613 -7.036792 -2.0855467 5.8375635 8.799266 7.8659997 -5.032946 16.755093 -0.12690416 9.088105 -3.551538 -8.081517 -3.0398986 -2.8645515 -13.255113 1.6297538 0.23800048 1.7551633 -0.459373 5.5253015 8.391697 3.1386526 8.248159 3.7601316 6.618467 -7.7722793 1.4119074 -0.6262503 -0.3442678 -5.1973243 -0.44487852 -12.157471 2.6822972 13.331514 3.517905 2.8047569 0.80654806 -0.73076504 5.027105 -5.029903 0.41010916 0.5198747 -6.7937336 6.520883 -1.1612697 1.6639147 -4.9945493 6.536006 3.183274 4.6239276 -6.6031995 -0.91758704 -0.74404496 9.068327 2.7051861 -1.9318132 3.234026 3.2364202 13.005696 -5.5963273 0.41876513 5.011304 8.021266 -1.1804271 -1.1244116 0.5603142 3.0948975 0.5135743 5.057805 5.944469 5.3887157 2.8716886 -4.698257 -1.5071657 -11.7554655 4.7825856 -0.1809995 -1.7843593 5.342711 11.164906 -7.3052506 3.7350085 -11.918303 -2.6507273 2.0486526 4.0105433 -1.8234237 6.2290053 5.5051184 9.389665 13.234253 1.6405454 -4.2702084 -0.119221404 4.3571086 -21.17708 11.31571 15.914716 -0.85329056 8.986364 12.190367 -7.9989467 -5.6056104 3.9516325 7.4419475 -1.555721 4.1179967 2.416411 16.744658 1.3228242 -8.375571 2.1051269 0.9394206 4.6972666 13.384165 -16.888466 -3.600988 11.129014 -9.974039 0.7478327 2.8172228 -1.5307152 -13.399816 3.4493387 -5.5511236 5.1898475 4.9726443 11.267295 18.161686 -2.0142322 -11.345934 6.259572 -5.354277 -9.259347 8.557246 -1.0877954 6.0060024 12.630574 -4.0545297 8.838445 6.5618963 11.553663 -0.15283583 5.3386374 -1.5411719 0.93437296 18.43165 5.3445344 -13.2726755 -13.396807 2.9695573 1.3568546 -6.46532 -2.8637059 9.023268 4.9370117 -8.332119 2.4878657 5.0888762 9.571391 7.3486395 16.806536 -1.2574822 -2.9528189 0.18304071 1.1322001 3.3259156 8.415209 6.150603 2.1019447 -7.1023593 -0.83030325 3.3389397 2.0375855 3.5825098 -5.8143487 2.2103126 -0.8991229 3.5207677 2.1825445 -5.305652 0.8946456 4.7337523 -9.301646 0.71356624 -0.8224374 -5.9130344 -1.4328771 11.017129 -3.9086964 -3.6640854 9.076985 -6.7386007 4.787397 -19.206072 1.5402355 -6.864694 1.1660477 -5.291959 6.887086 5.881471 4.2084956 -5.781258 -7.264664 3.940513 1.8401171 12.865659 -0.60695267 -7.5753455 -1.0568945 -2.1842318 -1.2476685 3.3027081 -2.391352 2.6198153 2.2077417 0.709942 -0.8016638 -5.2346606 7.6640787 6.576723 2.607775 -1.5397716 2.339872 2.06656 -2.744872 8.9615 -5.9293723 -6.682271 -5.859328 4.1811557 -7.6453443 -1.3753088 -5.528872 7.6533813 2.0312104 2.1730711 -7.334326 8.82835 -3.0567584 -6.6837964 -3.5733633 3.994575 6.057087 2.3375585 11.08974 -3.933123 -3.5841918 5.871955 -7.706808 -6.8400803 0.26075232 -2.9780805 -0.44605878 8.285247 5.684497 4.2657137 -3.826996 6.100316 4.313238 10.950089 3.425358 7.123634 -3.4584692 4.558576 -9.978442 2.7881284 3.0178688 5.164674 6.044576	(R)-oleoylcarnitine hydrochloride is a quaternary ammonium salt obtained by combining (R)-oleoylcarnitine with one molar equivalent of hydrogen chloride. It has a role as a human metabolite. It is a quaternary ammonium salt and an organic chloride salt.
9546813	7.26581 15.537479 4.4498262 -11.743687 2.5432801 -12.0358095 -8.851708 9.400744 -11.071931 10.822366 17.393541 -12.626581 5.8175693 -2.1245897 -1.1402851 -7.164062 5.190599 12.905048 -22.528515 2.4646654 -6.996351 -5.151862 -0.49624348 -21.411575 -9.0583315 11.316845 0.6952549 21.153648 -11.87145 -12.4377365 1.1326451 -9.357711 -4.966866 10.814644 21.214546 11.764274 -5.327958 24.202848 -2.6223755 10.3298 -1.6100024 -15.575227 -4.3504047 -7.6569524 -20.695103 2.7673082 -1.897112 6.340874 -3.4534323 10.382315 16.443676 8.088012 13.172192 11.202726 8.893487 -14.5144 0.5745654 -1.8425035 -1.7749567 -9.87065 -2.2097015 -19.323969 3.0094626 25.953894 7.706229 2.717115 2.452188 -3.2253706 11.718688 -7.7305875 3.465585 -0.6647295 -12.72542 9.535833 -4.1643915 4.6915336 -7.6871777 16.18024 6.731803 5.904252 -11.722707 -1.298018 1.8272429 16.231558 3.1102011 -0.77118844 5.264976 5.9354124 25.347864 -15.613002 3.6951118 9.142946 14.204598 -3.5991204 -3.9766033 -2.5200863 5.4529724 -1.9684979 11.314714 11.512361 11.502325 8.331221 -10.903206 -2.5062847 -17.615313 8.507385 3.5183976 -0.9425441 8.43985 19.052832 -10.562962 5.1493816 -20.421846 -4.926438 2.1301663 2.418097 -9.970642 9.168916 13.188856 17.24713 25.637943 4.2203374 -7.371235 0.19518828 13.018551 -35.177578 19.74587 25.660318 -2.2906964 20.008198 22.640867 -13.696312 -9.703913 10.638864 18.647251 -6.1774106 8.116064 4.8959045 27.000353 7.0455813 -9.989708 0.79474723 1.3244777 9.513757 21.945705 -31.71653 -8.551346 24.86521 -20.17179 1.783816 5.0125375 0.41038972 -17.80981 4.494433 -8.710428 7.950283 10.373871 22.23361 31.546968 -5.9505777 -23.39254 6.678344 -11.545913 -12.867453 17.010746 -0.18458992 12.7175865 19.343193 -11.599809 13.459784 8.788734 17.19081 -0.85672784 3.231455 -3.905757 -0.86566544 28.642122 9.007526 -18.775482 -19.010223 1.5029488 3.7557003 -9.303025 0.6802234 15.716238 8.540983 -3.374859 -0.7686109 9.759601 14.104825 5.019179 26.44758 -0.6917386 -3.3082612 1.0450134 6.354334 7.833533 11.323176 8.318163 4.348684 -11.739146 -0.854582 8.170799 6.159532 6.74259 -10.325559 0.9944599 -2.7531185 2.8020563 2.1622703 -9.371308 0.656724 10.553972 -18.467785 2.0619874 -2.6288714 -6.347492 -6.8693705 18.961931 -6.2593365 -8.216481 14.554257 -12.031924 10.435723 -35.48862 5.0617566 -14.169812 -0.4835485 -10.447179 11.173525 6.299431 6.3203425 -8.2080345 -11.095109 3.5185635 2.3763895 25.241756 -3.413929 -12.609579 -5.230549 -2.2738917 -2.4832273 6.134744 -5.581887 5.5896683 6.186018 0.53720504 -2.7579298 -6.3141623 19.775808 14.5850115 -0.35781172 -1.3682685 1.9819047 6.008411 -6.738979 14.69795 -15.590538 -13.734759 -8.459279 6.8166256 -11.104852 -3.5946312 -9.349894 12.948927 -0.010237284 6.3330164 -9.106825 15.218804 -7.517861 -10.360192 -4.0949903 4.1142426 1.5485524 3.5313196 26.941364 -6.2670774 -8.914936 14.557204 -6.926889 -8.930266 1.690706 -9.053185 -2.1928124 17.33483 9.2160015 4.6585717 -8.761692 13.069458 10.94658 14.384966 2.8672204 12.7336855 -3.069534 10.414355 -9.837538 6.1532745 1.9589647 4.6846356 9.242388	1,2-di-(6Z,9Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (6Z,9Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z,9Z)-octadecadienoic acid.
5280665	-2.9512937 7.900929 2.5781102 -4.0354753 -1.921852 -19.426958 -8.929765 -2.1477275 2.6358788 5.497943 17.799717 -14.282915 1.7033644 18.060774 12.247728 -2.0577488 9.386698 -2.475326 -26.408117 15.385538 -3.4634304 -11.494955 -0.2819648 -11.028514 -8.57903 -0.73304147 3.4097767 19.499783 -3.083838 -5.897807 3.7459443 -4.1243324 4.820421 10.121799 12.459228 4.8174486 0.2702962 8.461688 4.318982 -1.5116926 -4.253141 6.7487154 -4.2542667 -9.931342 4.654451 -8.197789 6.6805015 -5.3251877 3.4449906 13.496156 12.237089 -4.0727077 5.1954336 4.4307847 6.104957 2.4635842 -8.819115 2.6366513 -3.9479542 -3.8926027 -4.485045 -4.8418818 -4.9933434 9.823157 -2.4938707 -3.1007328 4.2158036 1.0377653 3.8190088 -1.8822562 5.2002134 0.83081436 -7.6035004 4.666276 -4.9027214 -6.3681474 -21.170128 20.459042 9.250598 14.1235075 -5.3852 -8.867757 -4.0987477 2.763318 4.528838 -3.845746 -6.1143985 -5.5343757 17.425308 -5.949006 -4.103006 -6.064263 3.605672 2.1514933 3.3690016 -1.9197998 8.743618 0.40866956 -4.5393887 -2.2484798 6.66657 -9.925209 -13.636539 -3.8605216 4.133728 7.6203637 0.44562033 -12.320127 4.838873 2.809025 -6.101917 -0.38507485 -6.5233383 -4.209299 14.817263 -5.3414164 -2.03477 5.935863 6.3371572 9.054517 12.163544 -1.1785305 -5.364395 -3.7751555 11.881591 -21.118462 16.227575 9.489285 -13.216636 6.8230996 2.216693 0.5629097 -17.01234 8.205845 19.484785 8.49771 1.2822251 -6.0758023 11.967392 16.025438 -7.4043913 0.13878591 -2.6473293 3.6428936 20.172398 -17.151474 -7.115273 7.5264816 -9.74315 3.3166642 10.386556 -0.45294532 -20.292913 6.3542633 -1.2910608 9.20423 12.132256 5.2967644 13.918325 -11.338582 -16.992622 2.8697066 -2.4256399 -3.429028 15.557141 -5.3325877 22.579191 14.70371 -9.558467 -3.9011228 5.5789547 12.108436 8.069184 -0.3304576 1.1959366 -0.3276087 11.29212 9.52046 -7.6819606 0.042460516 1.4124743 -1.9990014 -14.933954 -5.4955583 5.778756 -6.5724425 -8.580441 -0.32674763 0.8041867 2.2176194 5.994182 1.9471548 5.8684373 2.271699 -1.6766536 5.541937 9.833892 -5.29722 3.5283558 1.6986204 3.8298678 -4.0857487 7.5409203 10.042025 2.0979624 -2.8024578 -2.224752 -1.8801475 6.9062314 6.2578382 -2.4741092 4.021914 -0.65530497 -6.5488315 3.6184955 3.332477 -1.4448764 3.7180529 3.7940018 -4.196395 4.8425975 -4.2246604 -10.29419 5.787856 -8.489806 -3.9242535 1.6820426 1.1054485 2.809258 -1.2081074 7.0334735 14.641781 0.89544463 -4.253517 -4.586087 0.93281144 1.6883941 -1.5016348 -9.895723 -6.2089357 -2.2916617 -4.247563 -1.7086474 -2.7353888 5.8263793 1.8370075 -0.037391603 -3.5852294 -4.4659576 1.5176413 0.75081223 8.132573 2.8971593 2.2064652 -1.4540347 0.96887124 1.1147773 -11.648668 -1.1326897 -4.0848026 -4.3640914 -11.790382 -5.7761436 1.4403644 -6.044518 1.1353029 2.9902482 4.319036 3.7800825 2.4756992 2.501584 -7.059025 2.4102778 10.963587 13.080978 2.917338 4.32358 5.011665 8.136498 0.96325254 -14.216785 -4.115869 -9.774083 8.619467 11.612992 -7.1140985 6.08595 -3.4715538 10.124715 2.9294758 2.7813818 -0.12311737 14.886147 -3.4156134 4.697631 -11.173241 -1.144783 -4.1131196 7.1142793 9.8905735	1,2-di-O-sinapoyl-beta-D-glucose is an O-acyl carbohydrate that is beta-D-glucose carrying sinapoyl groups at the 1- and 2-positions. It derives from a beta-D-glucose and a trans-sinapic acid.
52931171	6.5551696 10.236704 4.3071 -13.642673 8.012426 -10.932873 -5.069894 11.192827 -10.886707 7.1003847 14.910424 -15.666468 2.9282837 -0.9793904 -1.28689 -9.410311 -4.140728 9.870145 -22.529736 0.595816 -11.741088 -11.200851 -1.8681831 -22.718058 -9.031049 16.326963 0.9535796 17.890827 -11.73881 -13.199447 1.7243428 -10.616925 -2.723037 11.362264 15.463288 13.225716 -8.5652 28.804585 -4.7215033 13.069865 -5.5037985 -17.1659 -3.3319552 -4.902146 -21.03109 1.6191154 -1.0846084 3.817497 -1.1718602 9.000169 16.262434 5.218831 13.836136 8.240747 12.473543 -15.236644 3.1563377 -1.6486458 -1.1308434 -9.343474 -1.7691573 -21.284279 5.7554936 23.38661 10.792693 2.5204477 0.3037302 -4.188337 7.232243 -6.6683474 -0.7516712 -1.9051394 -10.707681 11.677087 -2.9054418 3.9057984 -7.030153 10.373844 2.7580054 5.3944983 -13.028148 -3.0785751 0.812873 13.274906 2.5800247 -1.6225655 8.845142 6.5633874 24.526453 -9.678556 2.2674918 11.613408 12.425606 -4.0162444 -1.4400096 1.0900518 5.9480767 0.14823163 10.783814 15.529815 11.759789 10.252059 -8.225295 -1.1250613 -18.258057 8.11239 2.591839 0.16142367 9.262849 20.528978 -13.441661 7.700353 -18.520403 -3.6325383 6.942251 2.9285986 -5.059981 7.7505326 11.784945 18.090364 24.924747 6.0899224 -15.508103 1.0549761 9.316386 -34.864883 18.498066 24.606081 1.8310714 15.300441 22.03441 -13.519477 -9.131079 8.733148 13.926527 -3.927143 10.3414135 4.0229735 27.80308 -0.33842802 -11.859568 3.1823902 2.3931978 10.196203 24.214731 -29.317497 -7.066547 23.91221 -17.888525 1.7076441 7.958962 -0.4184029 -17.488459 5.46363 -11.243647 8.37209 9.376547 22.069775 30.00463 -2.3609073 -18.040524 8.040632 -13.430119 -15.148816 17.902338 0.7509512 11.009986 19.044243 -9.543688 14.595868 10.725376 21.949976 -1.5335795 1.8887429 -5.1640015 -1.8696206 31.931852 10.764245 -21.88179 -26.33833 2.1416295 4.761634 -10.832343 -1.8194149 15.04869 9.245763 -6.1658373 1.4927034 9.227052 16.835207 8.524041 26.946089 -5.3121514 -3.7067835 -0.6606417 2.436526 1.3998051 12.920257 8.77475 2.7733784 -13.453283 -3.1998508 6.683177 5.9207 6.6192045 -11.600624 1.0581958 -0.7347507 3.27094 2.3628688 -8.283956 -2.7126582 8.398546 -16.44889 -2.3411193 0.8602531 -11.64797 -0.16538602 18.724957 -6.793957 -6.813699 11.585443 -9.717694 6.9968925 -33.24756 0.91792214 -11.572656 -0.8850159 -10.04718 14.347394 1.8859673 5.6696167 -10.545104 -9.996227 4.2307115 -0.518998 21.388811 -0.42790818 -10.613881 0.8275037 -1.2502017 -5.098701 7.9093547 -7.7864814 9.443683 7.183651 2.9233243 -4.6372523 -6.3491178 15.002044 9.689127 2.089638 1.0940492 4.7199073 2.6617048 -5.748124 11.4229965 -13.583557 -13.485539 -9.792488 6.236557 -10.860524 -2.4725754 -10.630854 15.241494 -0.26017106 3.3832273 -12.045234 15.599576 -7.056094 -10.53138 -5.9610634 4.946749 2.9587855 4.9213705 22.202751 -6.785634 -9.189058 13.902424 -8.225328 -6.8174233 -3.0907729 -7.9094124 -1.9204041 17.988022 7.3174257 4.544173 -1.9380648 11.83551 9.370915 17.99127 6.320369 12.088456 -3.8209236 9.200996 -14.209062 4.412497 4.492379 9.029292 10.249025	N-nonadecanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in whihc the acyl group specified is nonadecanoyl. It has a role as a mouse metabolite. It derives from a nonadecanoic acid.
25016410	-2.1289728 2.1043794 -2.5243158 -10.19891 -2.036553 -8.239794 -5.962063 5.8346252 -4.593198 6.482062 9.738743 -10.8768015 7.2757354 10.526136 9.026486 -4.9344354 7.6407037 1.3652043 -17.128933 -1.3169553 -2.4012678 -9.814099 -1.4830096 -13.8790655 0.84760237 -1.36761 3.4765544 17.986048 -6.6864324 -5.409301 -2.1827004 -3.1500106 4.9721565 4.1389823 5.0456595 6.8104515 1.1484617 5.654085 1.1404976 -0.6041349 1.4999732 -2.4579296 1.0927246 -11.121185 -5.416502 0.5422248 6.942162 -1.2402761 0.58996767 11.633946 9.467545 -1.4305067 7.845187 9.87218 1.2736311 -0.120312005 -8.869986 -6.084553 -2.620045 -5.5440083 -0.24259892 -7.1097646 -0.3543703 8.147684 -3.547249 1.1270308 2.8242133 -1.5951029 3.70073 5.2823386 7.33541 2.6982198 -8.272116 2.2104573 -4.9129686 -3.986824 -9.876948 8.926045 10.021859 2.996215 -2.7284453 -3.600731 -2.8016925 2.387187 2.8306267 -1.3700259 0.5166844 -3.784772 12.233088 -3.5005174 -1.7023332 -1.5557113 6.0678754 1.1796105 1.9828792 1.2456203 5.1328583 1.126023 -4.542624 -1.2670852 3.2651749 -6.5509205 -12.269918 -5.4513884 0.6893594 3.965981 -1.2787678 -4.6360183 5.9156413 0.7333164 -5.2566895 -1.031088 -10.822943 -1.4593785 3.227384 -7.056559 1.1005698 1.4925389 4.572774 15.042264 8.718858 1.0042094 1.7817763 0.63457906 7.5625453 -15.377161 8.961798 11.566028 -3.3913765 6.8806624 7.813076 -0.71765375 -13.976237 2.8417432 14.359694 3.6455321 -3.9417415 -0.39977932 18.405 11.817963 -9.277485 -1.3186173 -3.0048232 8.755894 12.351253 -23.565884 -3.2634315 1.3638949 -15.681016 3.823104 3.6252196 -3.3829532 -22.575638 6.606141 -0.81097317 1.490394 10.09276 9.627048 10.180349 -10.7589445 -13.286147 2.7949443 -1.5589596 -10.532953 9.045218 -3.6053457 9.7593565 10.498547 -6.636309 -2.1559503 1.782251 9.194701 5.554062 1.867964 -2.5541267 -3.522641 12.218643 7.3896 -9.122818 -2.619265 6.93867 -2.6517313 -13.822434 -3.6239688 10.461203 0.088054575 -9.3331175 3.5216577 -1.0758094 5.1356797 6.1042194 8.866372 3.2483592 -2.388905 -5.8565764 0.730885 8.096821 -0.50882614 0.8898001 1.0945032 -0.109096915 -8.073945 5.4918585 5.2593837 -3.7567232 -3.7865024 1.6147665 -4.645599 6.7784886 2.4299123 -5.6630287 8.380779 1.4306362 -7.7368574 6.565868 -1.5644388 -0.9988043 1.9172364 5.7923913 -4.9145017 2.0969574 1.65937 -10.709075 3.136612 -15.821326 4.320377 2.66766 0.47283733 -0.5767828 -2.7137299 4.9963565 8.704828 -2.2289815 -7.1370687 -0.4855649 1.9419588 0.9641249 -2.8180425 -2.244189 -7.2644124 0.08112063 -0.9793887 -3.2214627 -2.9017284 0.55442095 0.33678225 2.031103 -0.08101507 -4.4423075 8.190605 4.088018 6.245596 1.5896115 1.841663 -2.9201133 -4.2245455 6.110752 -9.501322 -1.1122656 -7.683656 -0.72375906 -13.457798 -7.9354124 2.941559 -6.5402603 5.5304046 3.3126194 4.209589 4.5343766 2.2544537 -1.1878909 -4.078355 3.1332176 13.523861 6.88832 1.7412533 2.3895793 6.0894623 4.425401 -0.86136943 -15.016478 1.8352866 -8.448041 2.8026867 10.208254 -5.4707236 3.2931855 -0.71531063 13.669853 5.8814635 7.981589 3.7613726 8.405254 0.76739967 0.7745751 -8.259464 5.6121144 -0.14568487 4.4610662 4.9334493	Bipinnatone A is a member of the class of dihydrochalones that is dihydrochalcone hydroxylated at C-2', C-4', C-6' and C-4 and substituted by a farnesyl group at C-3. It is isolated from the aerial parts of Boronia bipinnata and exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a member of dihydrochalcones and a polyphenol.
90489019	-4.7131886 3.2617662 -0.06867339 -2.0346453 2.023503 -3.965655 -8.44611 0.39219224 -2.9704752 2.288614 6.225034 -6.747361 2.729207 10.190052 4.9983497 -2.7201846 5.1644773 1.941556 -13.6687565 6.417966 -1.6383696 -1.9943283 0.019455254 -8.451388 -1.0300046 1.1119375 -0.5190706 8.953811 -2.4261072 -3.6951282 2.000444 -1.8062727 3.8983707 5.0409474 1.1963301 3.5593467 1.9112568 4.8409057 0.10408866 -2.5234742 -2.5796013 0.90396845 -0.72514474 -6.247928 -1.7551674 -5.6342516 7.600867 -4.8508325 0.5948291 4.3935328 7.0436625 -0.28547877 3.4887104 3.864287 -2.4385104 -0.4662965 -1.9872917 -3.8848 -5.0768714 -3.344448 -3.6062162 -1.5966425 -0.6639254 4.5400925 1.6824067 -2.0041778 0.2798244 0.3308243 -1.336688 4.909612 1.4117713 2.4699078 -2.6211782 1.6691988 -3.3278823 -0.57670116 -5.635059 7.388319 7.8458323 8.576445 -0.117396876 -3.809689 -1.5497348 2.2450135 -1.0408465 -2.2632146 -0.25000018 -3.890333 11.317836 -1.3541682 -2.7671142 -5.313214 1.328831 0.4300214 3.4621656 1.6599844 1.4178985 -0.00024794042 -3.5925596 1.6835921 0.9170941 -3.8462458 -6.2575216 -2.6706054 1.4335971 3.4191341 2.8101096 -5.891238 2.7518198 2.7292402 -3.0299625 -3.596247 -5.464654 -3.0050633 7.3127327 -3.5985398 3.8085353 1.3434552 -0.4190277 6.319709 4.3858933 -1.8904753 -3.460303 0.090124875 7.4040713 -8.461668 6.1453686 3.9264712 -1.9852128 4.6958175 5.7125044 -0.9483091 -8.097736 2.03292 9.13412 3.337543 -2.9353614 -3.2436335 4.5683455 7.3500466 -4.5810432 -0.37454972 0.42946288 3.143191 8.479963 -9.632919 -3.9176648 1.7319177 -9.113498 3.111935 8.434096 -4.0885034 -11.205991 4.1335053 -3.3558536 3.6370676 5.702806 1.2226576 1.9155502 -6.7334604 -4.448127 -1.2461691 -3.188064 -2.990335 9.661148 -3.9522336 8.846112 6.5853744 -1.8378007 -3.5665357 -1.1162812 1.0015764 7.112051 -3.6273494 4.669974 -3.9577012 6.190828 1.8345653 -9.235799 -2.742279 7.683793 -1.3553832 -3.9612412 -3.3517416 6.3626113 -0.34899923 -5.955253 2.760655 0.67575747 2.3028724 5.366935 -1.2249188 -1.501039 -1.6785806 -5.517301 -0.8986092 0.9676847 -1.6883177 2.0115812 -1.9562759 3.083428 -7.714096 3.71357 2.2170238 -0.004802812 -1.2313977 -1.9789582 -0.82445365 5.645207 2.348592 -2.8234406 8.467656 2.0213141 -1.5634066 4.9485397 1.5452956 -3.7785392 6.6783648 2.0271869 -2.5189202 4.983653 -6.34332 -5.83576 -0.54679316 -7.520815 0.45674306 5.7923994 -2.4705162 1.5530158 -2.8813736 0.4071555 9.500805 -1.3607045 -3.3457863 -2.3076046 1.8369278 -2.2369316 1.1785711 1.1430023 -0.14134903 2.333117 -5.3987603 -2.1408956 -1.4734865 1.5276405 -1.633634 4.415065 -2.0018196 -3.191637 4.264014 0.8622574 5.5685534 7.871737 0.32840025 -5.155955 -2.1461535 3.3514316 -7.7639227 1.1382287 -6.6837926 -2.100716 -5.66739 -5.9636974 2.3679826 -4.042394 -1.6634084 0.16375998 2.922723 1.2325011 2.8159227 2.4905555 -2.6810195 2.632878 10.492071 11.622278 -4.1205974 3.5505974 6.206503 2.0100932 -0.943671 -9.217614 -8.681269 -10.066022 5.418388 7.4036026 -2.568369 5.6772757 -0.89907676 5.776334 -1.2702456 3.0360518 2.9225106 7.796631 -2.8518713 3.102769 -4.5314 0.29827332 0.73832643 3.4726048 6.9060326	4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile.HCl is a hydrochloride resulting from the reaction of equimolar amounts of 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile and hydrogen chloride. It has a role as a 5-hydroxytryptamine 2A receptor agonist. It contains a 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile(1+).
135405047	-1.5831856 8.689037 -6.184759 -2.8837802 -1.8535233 -8.002482 -3.1748378 6.5969872 -2.4041564 1.6226367 4.7470703 -9.692262 1.4901739 7.1139407 0.8245544 -3.5730639 2.9944108 1.2343636 -13.042921 7.2925344 -9.1489935 -5.0722313 -5.1424303 -9.007343 -4.494445 0.85642076 0.15003854 7.0520444 -2.579391 -8.679669 -1.7598467 -2.909398 6.3943024 10.378599 5.217408 6.40143 1.9195863 3.111022 2.3646402 2.1438575 -1.5068694 2.349783 0.002241969 -3.6670895 -7.688626 -0.61822623 5.707475 -0.719895 -2.546126 3.2963786 8.25086 -0.28474244 2.1433647 6.5077267 1.9288512 -1.9697592 -0.63646114 -5.185597 -4.7913175 -1.4494796 0.5002406 -1.0262637 2.9879272 5.168419 -6.8957663 4.4029155 1.3676834 5.1746907 -0.4693303 1.2013606 2.000623 4.8555136 -7.1254964 -2.419313 -3.775727 -1.6357365 -6.641342 6.6367254 7.366777 9.177141 -3.8042972 -9.1920395 2.1898293 7.5395613 0.22943872 -3.7560043 1.8288076 1.9551026 8.593478 -4.698433 -2.4564729 -4.3421483 0.2550274 3.5110898 -2.4143662 4.1815805 1.0551826 -5.7087893 -7.153987 0.7725402 -0.36490726 -3.3285956 -9.420736 -4.202729 6.433486 -1.8529947 1.0477965 -1.3959554 -2.6310952 7.842724 -4.0744224 -3.7095978 -6.209075 -2.510967 7.9564815 -4.0972257 5.578492 3.008781 4.894765 9.5506315 2.3134394 -2.3102481 -10.772865 -3.3531346 7.704612 -6.2817907 12.672151 8.517422 -0.5300956 5.767211 9.783078 0.08949199 -13.697984 6.3411293 13.261829 1.2276608 0.502423 -3.1922426 11.320822 6.8616114 -0.109397784 -2.6827831 3.0063581 9.920262 12.118191 -6.0749493 -5.8946166 8.91022 -7.6016655 1.6101043 7.621183 -2.071861 -15.6405945 1.2414094 -2.3631792 -1.6450894 11.980811 3.235738 3.9133086 -8.782056 -5.946014 -1.1393063 -10.105649 -3.6203127 3.572064 -11.459117 16.59526 7.1604958 -6.147152 -2.4965591 -2.7607741 -2.4189253 8.094537 -1.8434525 3.9400694 -3.4591346 8.554873 4.989819 -3.9232035 -1.3170902 7.1173205 -3.636299 -5.2648144 0.03338597 8.603919 -0.7638746 -7.3019257 3.8972116 2.7470484 0.918296 14.613678 4.2764254 0.48909348 -5.0498934 -6.692003 1.3247616 4.967639 0.06844561 1.1207234 -2.340905 -0.6939818 -9.345803 4.06259 6.7758846 1.2236389 2.499636 4.75909 -3.75837 7.49036 5.2813416 1.9897884 9.01687 4.557043 2.9743423 11.168356 4.1349335 -3.811376 2.391078 0.12530708 -0.50234175 3.8441515 -11.562327 -9.025777 -1.1351856 -13.282171 -1.2868874 1.9007766 -4.3608227 -1.1694888 -0.6272306 -0.9087835 7.514539 -2.1209748 -2.7475307 -0.23795377 1.4925486 2.3850913 1.9727005 2.6407042 -0.1859901 3.621571 -10.087701 -7.4327903 0.4775757 -1.8613957 -6.3077946 5.5392423 -0.06471786 -6.2074337 1.9006323 9.962994 5.52578 5.144269 5.5518403 -5.2062993 3.0492527 7.3429523 -8.097177 0.40107557 -6.7487373 -2.3393254 -5.550912 -8.323443 3.5683355 -7.289299 -0.38017425 1.046611 0.7643386 5.3363085 0.82777023 -0.9414151 2.486642 2.6265566 7.7507877 10.574642 -5.144543 2.8159971 2.2796128 -2.6321933 -3.4599247 -8.1656065 -5.4182076 -1.9468338 5.817428 6.7590547 -5.650421 -1.2599726 0.4962361 4.773814 -2.5531416 5.636595 -3.7913113 10.317111 -5.8661704 -0.05652239 -7.5409613 2.7564042 -0.67664605 3.4329507 4.2941756	(6R)-5,10-methenyltetrahydrofolic acid is the 5,10-methenyl derivative of tetrahydrofolic acid arising from enzymatic cyclisation of 5-formyltetrahydrofolic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a (6R)-5,10-methylenetetrahydrofolic acid. It is a conjugate acid of a (6R)-5,10-methenyltetrahydrofolate.
10820	-1.4895942 2.9182713 -2.261148 -2.3073156 -1.1412548 -3.8710446 -2.5387387 1.4090621 -2.5534735 0.83890384 2.379843 -4.57071 0.29578722 3.3170161 1.5789216 -0.46622306 0.1595275 -0.37996164 -4.1507154 2.8435998 -3.4941752 -1.8888184 -0.17600766 -4.180256 -0.12693025 -0.8800071 -0.761211 4.241217 -1.6039182 -3.3239455 0.2725103 -1.8321358 0.7751315 2.883624 1.4907169 3.7543845 1.03741 0.7036369 -0.95207435 1.6071666 -1.4871272 2.2803557 0.6915532 -2.561393 -1.5489614 -1.5140982 4.3266196 -1.1234815 -0.933141 2.6446023 4.3126254 0.29652792 0.7524069 1.4896574 -0.41986173 -1.0505924 -0.64100355 -2.4069467 -1.1466697 -0.3074292 -1.069763 -1.9051992 0.3856104 2.258523 -1.9555213 1.8845747 0.6591407 0.866698 -1.0463631 0.8630322 0.19613296 2.6578627 -2.1384377 -0.4858153 -1.9153417 -1.340342 -3.2433372 2.608521 3.1290288 4.364562 0.7643631 -1.448538 0.29259902 0.57628185 -0.16999769 -2.137488 0.2056624 -0.7389781 4.143519 -0.7206614 -1.6210121 -3.3819878 -0.40997896 1.7672094 0.6029779 1.9312555 0.64717823 -0.029792525 -4.2645864 -0.13196851 -1.0611578 -2.523059 -2.691914 -1.1305828 1.5445031 0.06906934 -1.6355846 -1.7922156 -0.6008394 1.1738155 -0.9570029 -3.2447715 -3.198376 -1.5794277 2.5298622 -1.6173501 3.1043005 2.1324747 -0.01773721 3.0969262 -0.10272342 -0.37219274 -1.9952551 -0.37326744 2.8415823 -2.543901 3.2765384 3.7347655 -0.32785755 0.18394458 3.5789518 1.1029191 -5.319449 0.841169 1.7028844 1.1507242 -2.1682696 -1.4648039 2.53884 1.9896286 -2.239429 -0.16797003 -1.2089146 0.8302852 4.679391 -4.6956263 -1.1892165 1.100966 -3.091898 1.3380351 2.5389047 -3.5611877 -6.049785 1.8783123 0.8691063 -1.2445065 1.7787099 0.49908435 0.36831117 -3.6475835 -0.0942404 -0.8359811 -0.7339249 -2.0388253 1.4494829 -1.5807343 4.907635 2.0082471 -2.0102086 -1.8233962 -0.24155909 0.14209819 2.5117025 0.5704074 0.29898798 -1.9103627 2.7852583 1.3632643 -3.7004924 -1.526726 4.00881 -0.5136514 -2.7001305 0.05220677 1.7587888 0.8010794 -3.7596552 1.9243401 -0.59047705 1.03073 3.7667372 -0.261865 0.05927264 -1.7231588 -2.3010955 -2.1707315 2.6265848 0.7946303 0.23144147 -0.3897084 -0.7279832 -3.3782592 0.6082144 2.9175668 0.1695995 0.774648 1.974161 -1.5734265 3.6093292 1.8494592 -0.33509445 2.4452739 -0.076097555 0.7314297 2.086458 1.1509161 -1.7905617 1.815407 0.90211374 -1.6697466 0.81477183 -2.860927 -4.3844957 -0.9716656 -4.4733357 0.9954756 2.0947108 0.6177325 -0.36139536 -0.1108672 2.2209096 5.8937182 -0.41798526 -2.410452 0.5659082 -0.08722848 -1.156558 0.28808266 0.16337155 -0.90966386 -0.7821929 -0.94186455 -0.53474784 0.83986855 -0.78178483 -2.055363 1.5631263 0.7139067 -3.0348012 0.48422858 2.1708155 3.0120316 1.7719086 -0.30787677 -2.3673046 0.112946875 2.0960908 -0.999143 0.9248359 -1.9888358 -1.2607647 -0.9432074 -2.872854 1.5712868 -2.954613 0.4598872 0.41679478 0.6216857 0.8844291 0.95340174 0.9693387 -1.5308182 -0.2503674 4.2558374 5.4405465 -2.670118 1.9789138 3.0409114 -0.18426727 -0.32560372 -4.6077776 -2.3415942 -1.4576268 4.0987177 2.1575947 -1.5043644 0.9581383 0.04773824 2.1296272 -0.41968468 2.1695106 0.7251013 3.9292765 -3.1706977 -0.6521424 -4.0582824 -0.04462537 -0.073189 1.0048643 2.7991185	P-cumic acid is a cumic acid that consists of benzoic acid substituted by an isopropyl group at position 4. It has a role as a plant metabolite. It is a conjugate acid of a p-cumate.
20146209	0.43043151 1.412868 1.6312119 -2.8445146 -2.1897454 -3.1839252 -0.52009314 0.62000674 -1.4489888 1.4301231 2.3140152 -2.7375336 -0.106729984 -0.33947283 -1.2912712 -1.379066 -0.516317 -0.708768 -2.5921369 1.0423915 -2.996883 -2.4734528 -1.3488693 -2.7025096 -0.98036903 0.7249993 1.0430832 1.7830167 -0.6202603 -2.2275147 -0.4030808 -3.3700159 -1.3037189 1.3698648 2.4563444 1.0587524 -1.1566913 2.6407874 0.29905003 2.924192 -1.3238444 -1.3593767 0.036777936 -0.82229596 -1.5808142 0.25258023 -0.26116237 1.3927997 -1.0604526 2.9006035 2.7034047 0.6102341 1.0702784 1.8031806 1.3235141 -0.08800324 1.2551124 0.20388186 -1.3350537 -0.6990579 -0.3061994 -2.0093932 1.090599 2.3556895 -0.5058962 1.2993034 2.0310035 -0.06679198 0.7828729 -0.09854931 -0.010813244 1.7814043 -2.0595384 -1.1068059 -1.7935729 -0.64512354 -1.3541886 0.97949827 -0.45442736 0.7100852 -2.007842 -1.1050367 -0.8868603 1.3502135 1.748878 -1.1764344 0.5982105 1.8239303 2.307058 0.67813414 0.18364228 0.43655127 -0.9773478 0.26454055 -0.6457454 1.8073654 0.46317184 0.90617645 -1.1964536 -0.15827733 1.6226034 -0.380587 -2.0069284 -1.5942125 -1.4968505 -0.5101414 -0.6445917 0.6963869 -0.119771644 1.0100105 -0.94718957 -1.5490746 -1.8388703 -0.4879648 1.6398166 -0.37400895 0.2980801 1.246235 1.7813938 1.634762 2.2086473 0.05589793 -2.1753144 -0.4732272 0.600925 -1.99008 2.4476888 3.4421582 0.08084484 0.2553895 2.8379807 0.06881365 -2.7512212 2.161783 2.6371682 0.70165324 0.4914595 -0.14789377 4.8268514 -0.19711848 -1.6954186 -0.08193579 -0.2189666 2.362556 3.5948446 -3.3981667 -0.050124556 1.8966687 -0.5807948 1.1324861 -0.6061128 0.29896742 -3.684558 0.09081644 0.6171582 -0.27072105 2.7468739 1.7680737 2.6269035 -0.58120555 -3.1002536 0.60996926 -0.5866646 -2.7616878 0.76332706 -2.103743 3.3261085 1.4345942 -2.2130177 1.6170598 0.26095843 2.7892008 0.441655 0.43869817 -1.0412275 -0.560365 3.457628 3.1705472 -1.3907732 -3.8289907 1.3510001 -0.16947998 -2.1605902 1.1422989 1.341303 -0.66447026 -1.1359745 1.0819259 1.4012269 1.7953635 2.012884 3.4194725 0.034650892 -0.2138963 -1.0354193 0.2312556 1.8488313 1.2027305 0.02564606 -0.42079553 -1.2767258 -0.42990634 1.5393299 2.623317 -0.108160056 -1.0494851 0.6957813 0.2304931 1.0139935 1.75322 -0.28231445 -0.4045994 0.14056164 -0.37499416 1.0438007 0.5463378 -1.9237878 -0.8221001 1.5484601 -0.22203702 -0.2841517 0.95439273 -1.6749725 2.1813116 -3.99292 -0.107254356 -0.61472064 1.0707905 -1.799488 1.0867426 0.48300543 1.0409552 -1.1561931 -1.2188177 1.564133 -0.18852718 2.1617115 -0.5836527 -1.3190001 -0.28058583 0.536965 0.04463195 0.49418116 -1.0775065 1.8175238 -0.48890513 -0.5201482 0.24354327 -1.6045414 0.4860586 1.9599539 1.3742217 -0.6694638 0.8370561 -0.06951004 -1.2158397 1.50581 -1.5588945 0.039679125 -0.33076525 0.45349047 -1.6361496 0.71824044 -0.48494452 0.6415586 0.94914293 0.93398106 0.14071265 2.6575766 -1.2406127 -0.005192429 -0.20618176 0.9423169 1.2204077 2.5608413 1.1328909 0.59398675 -0.9199429 0.10719323 -0.7508041 -1.8046294 0.29590836 -1.0081154 0.24149598 2.8036525 -0.20768075 0.48440263 -0.39270788 1.7454429 0.38095856 4.167221 0.4527928 2.3548725 -2.2904372 -0.32366374 -2.9796338 -0.9880463 -0.124082044 1.8644818 1.6239135	2-ethylhydracrylate is a hydroxy fatty acid anion that is the conjugate base of 2-(hydroxymethyl)butanoic acid. It has a role as a human metabolite. It is a conjugate base of a 2-ethylhydracrylic acid.
71768075	0.6438973 4.1578574 -2.128272 -1.0827777 -1.4002408 -6.8221264 -5.258899 0.28971362 2.1894448 2.6654606 4.1122794 -6.142164 -2.5667315 10.887705 3.3518782 0.1903177 6.757256 -0.021022245 -12.705355 6.4085493 -3.4309385 -7.4667907 -4.3875914 -3.7996416 -3.7257214 1.4506376 -1.2267838 10.376995 -0.5213324 -1.8694679 3.7321336 -1.6257523 2.6826258 5.38122 5.8011413 1.4731544 -0.61200714 3.0379148 -1.6469133 -3.1457844 -4.4215894 3.1415498 1.8335185 -3.182415 2.0764017 -5.2974954 4.789426 -3.4418552 2.311178 7.30732 4.182769 -2.248746 4.3925085 1.2624115 1.8821008 3.4027607 -2.9077964 0.6139963 -1.9571453 -0.29952535 -1.1689887 -3.5570953 -2.4434385 5.014501 -0.09129775 -2.9610848 2.825871 3.576983 0.35698688 -0.3178231 0.8889853 0.56636184 -2.434463 1.3538268 1.7363343 -4.7814393 -7.3059926 11.38866 6.069229 6.866762 -4.2112036 -3.2543328 0.05414112 2.6352932 2.759582 -4.324086 1.3910468 -4.252055 10.499508 -5.3632193 -0.59076935 -2.0339541 -1.1338757 -0.43556064 -0.4986837 2.2702262 0.48695222 1.0076467 -0.35277975 -1.6143441 1.7527854 -7.3578167 -8.466378 -1.1929529 6.3523602 4.108368 -2.69191 -4.481096 -0.7987315 2.9783053 -4.2645555 -1.0997266 0.93794864 -0.26515585 9.407164 -4.964042 0.02023644 0.14087278 4.96193 5.358582 4.305942 1.4641209 -4.612264 -2.2661178 6.794796 -10.896812 8.786524 4.5844264 -5.8476834 4.8101645 2.719038 1.0764089 -9.6455965 3.812678 12.370184 4.363135 3.1160405 2.0867546 4.9583793 8.565176 -4.2419806 -2.124785 -1.9333265 3.4383152 6.3011513 -4.728713 -4.2374334 5.600652 -6.931658 1.8815867 5.057855 -0.6225795 -10.861607 2.6470218 -1.5598656 1.5955873 8.83044 1.6983721 3.7500672 -6.4080877 -7.8341784 0.7889056 -4.528117 -3.5831754 2.957343 -3.3886871 12.255697 5.849352 -3.6808684 -3.8726182 0.23331292 3.9999108 4.558596 -1.738859 -1.4297374 -0.84926057 2.2303143 5.238281 -3.0004253 2.8786242 0.14504404 0.9190648 -7.962487 -2.1458113 3.2744534 -2.485738 -1.5358901 0.20193443 1.916883 2.3874998 2.6067774 2.0070066 1.7388387 0.9823866 -2.7713015 1.0587951 2.2323115 -2.070662 1.4672117 1.3920015 3.267505 -4.5076814 3.2982078 6.47274 2.1322381 1.4759604 -2.0133872 -1.6464012 1.1622099 3.0098724 0.9086417 1.6961145 -0.9769997 -3.918782 0.52025986 2.8479414 1.6073823 -0.36929247 -1.6930063 -2.0253303 3.670573 -6.5735636 -3.3730836 1.8023405 -4.149447 -4.5588007 -0.32662392 -2.1598294 0.20404397 -1.7171694 2.266317 3.3301077 4.568306 -0.745539 -1.7655687 0.82481515 2.5205925 1.8177854 -2.4536955 -4.453816 -2.7438564 -5.980766 -5.2216673 0.51592386 2.426172 -0.5947921 3.033018 -0.11393979 -2.031289 -3.0441694 4.005543 5.5877786 1.2750195 3.4109013 -0.92379034 1.4994848 4.0097146 -6.746193 -1.8597529 -1.9150708 -3.8314328 -3.2585435 -3.3558745 1.5153992 -5.537845 -1.2056496 0.40002066 -0.8252586 3.912291 4.0450306 0.70254517 -3.2733002 -0.16031928 4.5785446 9.581392 -0.6728286 1.619861 -0.117104866 0.40743625 -0.967804 -9.310397 -5.772606 -2.9129775 5.174625 5.4745708 -6.7869797 -2.792218 -2.5827768 9.550161 1.3819867 0.033885546 -1.8881017 11.337845 -3.102091 1.6420776 -9.5031185 2.1812015 -4.6507735 0.7395483 6.841999	5'-hydroxy-asperentin-8-O-methylether is a member of the class of isocoumarins that is asperentin-8-O-methylether substituted by a hydroxy group at position 5'. It has been isolated from Chaetomium globosum and Aspergillus flavus. It has a role as an Aspergillus metabolite and a Chaetomium metabolite. It is an aromatic ether, a member of isocoumarins, a member of phenols and a member of pyrans. It derives from an asperentin.
46926286	0.39352772 3.0037405 -0.6174605 -4.4877143 -1.0776217 -5.278379 -1.1902409 2.8128033 -3.28013 1.3104696 5.5365 -4.7162266 2.4704072 -2.338244 -0.36117736 -2.317804 0.6043369 -0.52471775 -7.1483607 3.926501 -3.1499097 -4.8200455 -1.2469167 -5.976019 -2.576017 1.6755319 3.7273111 3.8639944 -3.114039 -4.9198575 -0.7463957 -1.7512332 1.0140913 4.5958905 3.5373895 4.124632 0.55480134 3.7145724 1.6317588 4.8638096 -2.1715612 0.5973011 -1.6529019 -1.538345 -3.7323153 1.3051038 -0.57780683 0.075607985 -2.7005131 2.8565955 3.7587671 1.985897 -0.92363715 2.1442378 1.8616226 0.47686258 0.49747172 2.2721112 0.53230804 -2.2964814 -0.09077334 -1.3086928 3.1046193 3.5622935 -3.4237368 2.533729 2.8294683 2.066777 1.5117364 -0.36981362 3.3127108 3.3531504 -4.9761453 0.14455114 -3.0509663 -1.2943872 -4.5903835 1.6456994 1.8920779 5.223628 -4.712089 -3.36187 -1.3544096 4.066732 2.863787 -3.2567062 -4.0106244 1.6407686 3.1281672 -0.41058522 -0.9238658 0.08239563 0.31409585 4.2084846 -0.8202792 0.4484321 0.77496725 -2.6279955 -3.1180637 0.9452616 3.3374667 -0.39463657 -2.8367035 -2.3147736 -0.655012 -0.44162738 -1.5972528 -1.0074359 -0.54098713 1.7170316 -1.6599197 -2.0870945 -4.613351 -1.5509171 1.7930269 -1.3496634 0.28826395 4.37581 0.74297464 4.229596 1.6276815 -1.2332242 -1.1869982 -1.9301267 1.4055679 -3.3543646 4.965495 4.670433 -2.829633 1.0416311 3.2310789 -1.0377096 -4.4533243 3.3684945 3.8349838 -0.6180972 -0.9778889 -1.0329702 8.234444 1.5704998 0.62958443 -0.19962071 0.48539844 3.0052242 5.1814556 -7.9839783 -3.630882 4.3505664 -1.8997861 0.355855 0.60017085 -0.3950365 -2.7279365 1.6093643 0.8584853 0.80635715 3.855195 2.802207 3.715264 -2.6079428 -5.0412755 0.78001565 -0.105034396 -2.85265 2.0532718 -3.484622 6.1362777 4.310671 -2.563169 -0.7508384 -1.3312061 3.7178187 1.7130959 0.53406554 -0.5641736 -0.20319888 6.784837 2.922292 -4.085282 -4.4040227 3.4024422 -3.326353 -5.5336924 1.1664709 3.2556343 2.2100387 -2.9303133 -0.728879 0.39616102 1.3553258 4.259058 3.7484887 2.9570577 -2.1142251 -0.6099571 2.5790083 4.2796235 0.4744692 2.087035 -1.1552545 -3.4456112 -0.62406254 1.1497442 2.2884908 -1.3333356 -2.1594348 2.4849167 -0.4677842 2.986695 0.8222519 0.26127058 1.8456471 1.6656605 -1.2473286 3.7510762 0.29426426 -3.002307 -1.927717 2.6250038 0.74191296 -0.12735616 4.2444196 -4.5666804 3.3053823 -4.8850846 2.5130498 -2.366603 2.465242 -2.5247571 2.9041111 -0.36226642 3.65905 -3.4757972 -2.4980252 -0.11641483 -0.38627213 1.9693264 -1.6246297 -2.5383742 -1.7661852 0.5722653 0.7392147 -0.30089644 -0.64896435 0.9544303 -1.6100265 -1.7230535 -0.84827274 -2.3290308 1.6077137 4.293826 2.2338524 -1.2355038 1.8971537 -2.4845483 -0.62220347 4.585419 -2.8846564 1.099123 -1.1576838 0.30967197 -4.264667 -0.88096404 -1.3848529 -0.45265618 1.6925716 5.427801 1.3908002 2.72309 -2.7725556 -1.9573429 -0.14721291 2.2619138 3.212839 1.493582 0.45536053 -1.45466 0.04035692 -0.66469795 -0.6554587 -4.9370904 1.3465486 0.93275476 0.5475124 2.3886518 -0.25588876 0.9481424 0.6715186 2.4285455 0.14127293 4.871441 -2.5604942 1.5804086 -1.6219755 -1.3223368 -3.6330185 0.8453896 0.5247827 3.4577434 2.757733	N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid is an L-alanine derivative obtained by formal condensation of one of the carboxy groups of fumaric acid with the side-chain amino group of 3-amino-L-alanine. It has a role as a bacterial metabolite. It is an enamide, a L-alanine derivative, a dicarboxylic acid monoamide, a non-proteinogenic L-alpha-amino acid and a secondary carboxamide. It derives from a 3-amino-L-alanine and a fumaric acid. It is a conjugate acid of a N(3)-fumaroyl-(S)-2,3-diaminopropanoate.
444305	-0.58716637 3.7280993 -0.39691293 -1.6926683 -2.7283852 -5.456956 -0.43119055 1.0768161 -0.82730824 0.14621964 2.48179 -4.0111165 -0.013203926 0.19108357 -0.57959414 0.22284842 -0.41950774 -0.4187884 -5.984664 2.991461 -3.0949206 -4.22828 -0.82693595 -3.3808198 -2.2346582 0.66305393 1.2528303 1.5718406 -1.5534993 -2.880543 -0.53767765 -1.8325884 0.56998533 3.077398 1.5994034 3.7809064 -0.9195853 2.296738 -0.44333306 4.277515 -2.6901429 1.1318167 -0.97881806 -0.6955653 -2.5092854 1.2797976 0.29052517 1.0963817 -2.2347689 2.673134 2.9282374 1.5553913 -0.3591727 1.7699685 2.8576305 0.9262823 0.29638818 1.9507191 0.41999847 -0.9279948 -0.39362866 -3.0393302 1.9325238 3.412153 -2.4801178 1.4624263 2.9047985 1.0601153 -0.300802 1.0085294 2.0572078 3.210904 -2.1517327 -0.14652653 -1.7717378 -1.5125843 -2.6190088 0.2191527 0.24081153 2.7691476 -2.7756753 -2.7500856 -0.2323917 1.9456816 1.1508051 -3.6145492 -0.81037927 2.7288456 2.952454 0.58229625 -0.20503503 -1.800763 -0.30477184 2.8024628 0.14112085 2.5098624 0.6019267 -0.7980701 -2.8398197 -0.13530448 2.141392 -0.469801 -2.8284142 -3.159586 0.17108786 -1.8064984 -3.6608195 2.2352731 -0.8959687 0.68454003 -0.6039526 -2.7429817 -1.4680514 -0.046531502 0.5318428 -0.8333206 -0.40430844 2.5740736 1.3930591 2.040536 0.24438667 0.8885485 -2.9689984 -1.6232284 0.36346817 -1.0513052 3.4472773 4.621494 -2.035089 -0.23505282 2.197224 1.8390241 -3.4153485 1.531096 3.9432275 -0.2651663 -0.9456491 -0.30366188 6.3190207 -0.39550427 -1.3174652 0.1197606 -0.3298472 2.7156792 5.2045918 -5.4106917 -1.7712059 1.5142877 0.1325869 0.7293135 0.30854368 -0.5135289 -3.7990618 0.7127112 1.7376482 1.6360166 4.433963 1.8124218 2.3174963 -0.46425092 -3.405593 0.7291106 -0.0625208 -1.916763 -0.034633696 -2.0511167 5.939608 0.9415576 -1.5550365 0.21729064 -0.71251786 2.5592544 2.0730646 -0.21594931 -1.4241147 0.3736633 6.2722235 4.321923 -2.726103 -3.9642668 0.8928458 -2.1697633 -5.0776157 1.5579846 1.8676177 1.149894 -1.6385723 -0.4737735 2.2173846 1.2030662 3.005968 3.2900846 2.4519567 -1.9552121 0.068441495 1.2271504 2.3887017 0.9633342 -0.25532717 -1.7069935 -2.1033125 1.3074245 1.1440041 1.647478 0.62491214 -0.82485425 1.3670288 0.52635944 2.8116262 1.6826873 2.6079445 -0.2778954 -0.23873454 0.7709072 2.3592682 0.95411646 -3.4587693 -0.899049 3.4450185 -0.83255816 -1.2116586 1.6092839 -1.457124 2.651039 -4.500791 -0.2183775 -2.1231973 2.9306521 -2.3228784 2.2576406 1.1610701 2.648415 -2.1829712 -0.040518403 1.0549841 -1.376795 0.5945644 -0.48534548 -2.251607 -1.6136584 -0.62567294 0.2323527 0.0908338 0.46591052 2.3431544 -2.0065084 -1.4602559 -0.7745167 -1.9706413 0.34506404 3.5624223 1.5847763 -1.8080419 2.557693 -1.0856297 -0.421025 2.0468528 -1.4987563 0.5960067 1.7271233 0.59681875 -3.1218793 -0.41132712 -0.9560253 -0.98216486 0.6770957 3.0695772 -0.5064614 2.499123 -3.3248796 0.8684561 0.046811633 -0.44761702 2.2714217 4.025343 2.5041833 -1.0781791 -2.2361836 -1.2526163 -0.75525403 -1.9180154 0.17456517 1.1488535 0.95785904 3.6185186 -1.1099545 -0.30750835 0.63205105 2.2461934 0.9763522 4.0586367 -2.4479418 3.3433352 -3.67896 -1.6962168 -3.5237832 -1.3633769 -0.3815681 3.9349275 1.4872339	L-tartaric acid is a tartaric acid. It is a conjugate acid of a L-tartrate(1-). It is an enantiomer of a D-tartaric acid.
49803313	5.871184 12.436482 -5.8133698 -9.152052 2.2338607 -5.2770133 -18.148603 5.281206 -6.1145067 5.497454 12.002225 -13.114116 -4.175255 16.413004 0.50766444 -3.4796538 10.896538 1.3128884 -11.000666 11.346988 -9.709531 0.784508 -12.430998 -11.249021 -5.695813 -1.1528962 1.2255121 18.005116 -4.448774 -4.8001566 5.5769863 1.2325199 1.9018487 11.874867 7.8320932 0.8377066 3.383757 6.2471676 -0.29063937 -6.399842 -7.2828217 1.8532269 4.571237 -0.870839 -2.492374 -4.9786677 9.21952 -10.319896 0.35702258 5.1823673 7.948845 -3.0987418 4.7359257 0.66656685 -3.6715293 1.9905015 -2.3402264 0.509023 -10.704461 -3.5300176 7.0973697 -3.7291849 -2.5070674 9.818751 -2.3047328 0.8306737 -0.4386058 2.5656023 0.41389155 3.6541264 -2.3963003 -1.8339268 -5.3888707 -2.3300924 -1.2531867 -1.291575 -2.4928124 17.573742 12.445738 11.246272 -7.0470295 -9.512591 -1.0837511 9.442828 4.334668 -9.321799 1.5879441 -3.5892272 19.685995 -10.521421 -4.6619525 -6.4267187 -4.06588 0.58021367 -5.3879786 7.762093 -6.054655 -2.6573658 -5.9205914 4.533454 0.55129385 -11.839975 -13.042512 -2.2851028 6.005307 4.46593 -0.5084007 -7.910838 -4.918008 10.615164 -6.6114364 -1.4093235 -2.223392 -1.5261557 18.14894 -11.867044 0.6083711 5.0826716 8.208202 11.543359 3.4649763 -2.9057136 -8.172437 2.6234412 12.29685 -13.115943 19.264961 9.779874 -1.9244748 8.354593 7.0759335 0.052647535 -20.097733 13.327293 15.017957 3.7492733 4.6116967 -0.4715594 7.7283525 10.144886 -2.5758119 -3.4893315 2.3213089 7.3534923 6.963317 -4.326219 -9.847911 14.14257 -11.872081 2.5539253 6.379153 -1.3704486 -9.506019 0.74779254 -3.226157 -3.1214485 6.41436 4.102556 8.346239 -8.7134495 -9.594361 -4.9693084 -17.055058 -5.8936024 0.7845305 -12.878846 18.48644 7.9070253 -4.7931204 -5.223594 -3.8781898 -3.8590374 11.321638 -4.1631594 3.0099556 -2.3219278 0.14811696 7.0637665 -7.744653 3.0008247 7.7463555 2.7679508 -3.4859085 0.16088918 10.002357 -1.7935216 -1.4517292 3.5591516 -0.47229362 5.570085 15.187738 -3.0465007 2.4809752 -3.409436 -6.969279 0.18100628 -1.0372502 -3.92984 3.8313103 3.190831 10.172428 -6.191481 1.7202493 5.3137193 2.7452135 9.186965 4.0326405 -1.8710726 4.474053 10.673081 -0.44193375 4.867226 2.112666 4.731393 9.404686 3.975028 2.625969 -5.821953 -10.728651 2.0124352 11.543147 -16.381586 -10.922902 -7.5841575 -7.3721056 -3.2135525 4.25584 -11.035013 -0.20992103 -0.09463024 -6.3050747 1.9130263 4.271466 -4.6230087 2.9264886 7.696945 0.26589608 3.6015034 3.6137197 -1.6698475 1.3758066 -12.4446 -10.573463 0.41106442 -6.732097 -3.576694 6.4059796 4.0334272 -7.5898857 0.28701958 10.272157 6.9649134 13.95722 1.1711589 -8.49867 6.109912 8.483645 -10.3755045 0.94260484 -12.83015 -5.152164 -3.5380127 -10.649145 7.656346 -9.789921 -1.2387495 -7.400756 2.1583974 5.95438 9.123137 -1.8105453 -2.3918846 2.073486 7.895397 18.826937 -11.906462 -0.5361064 -0.9671751 -7.086285 -4.5664177 -14.573543 -6.6813426 -5.912936 8.043893 4.8493814 -7.694898 0.062206745 -4.4685717 4.0877857 -6.136035 2.2784612 -4.8567533 16.26755 -6.496291 2.8274455 -14.678679 1.188366 0.57923627 -3.6507108 7.8699813	Gilteritinib is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by {3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}nitrilo, (oxan-4-yl)nitrilo and ethyl groups at positions 3,5 and 6, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.29 nM and 0.73 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation. It has a role as an apoptosis inducer, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a N-methylpiperazine, a member of piperidines, a secondary amino compound, a monomethoxybenzene, a member of pyrazines, a primary carboxamide, an aromatic amine and a member of oxanes.
5360741	-2.1374805 1.8125284 -1.8875092 -2.5478072 -0.48959473 -5.7185855 -5.502654 2.8430994 0.8865127 0.818263 7.73961 -8.883194 -0.012424901 13.523673 7.001504 -1.7208147 6.4919786 -0.9015238 -12.040435 4.555395 -3.0885782 -5.4287333 0.89138293 -4.3572755 1.8543113 -0.37153035 -1.2300202 7.363076 -2.9825041 -3.0328746 -0.28221613 -0.99173874 4.6189923 4.5121083 0.84217405 3.9676304 -0.09668012 2.551849 1.4963859 -2.060599 -0.2882468 1.8994526 -1.1894667 -7.972397 3.217205 -1.7004638 7.7963724 -3.8574557 3.1625938 6.744541 5.2153735 -2.088386 2.288326 4.6253943 -1.5395383 1.8817465 -5.8165917 -5.232829 -3.2534838 -1.5202953 -3.029266 -1.5878714 -2.3260367 0.8624891 -1.4688296 -1.7702807 0.95902044 3.306871 -0.47163016 3.6325104 3.2785513 -1.0596583 -0.9105122 0.10476264 -2.9658763 -4.2831125 -6.8462415 9.846875 8.012221 7.614418 1.0904483 -4.1164284 0.22188908 0.55667686 0.7171107 -0.37177888 -1.2374285 -2.6871324 8.842728 -4.1456 -1.8649681 -4.7875085 -0.39666563 -0.18282117 2.209645 1.2587065 1.8652025 1.7068609 -3.8657398 0.68407774 -1.7226197 -7.9933257 -6.944016 -0.72024035 4.4327326 1.7528446 0.6942583 -6.328455 2.7569478 -1.2195855 -4.8266993 -0.86861783 -2.1919982 -0.63564324 7.250943 -3.755361 1.4424307 -1.8034667 2.739868 6.7340827 4.6210337 0.4194036 -4.512463 -3.0191634 7.039263 -7.19321 5.201805 4.3585534 -4.5568657 2.366871 2.619854 1.7022394 -7.196256 0.16510221 9.862823 5.2187734 -1.2471911 -2.5813448 3.3675303 9.219974 -3.7498152 -3.028804 -3.431961 4.6391315 9.364205 -5.708162 -0.9367239 0.44124198 -5.600598 -0.08661528 7.0466757 -2.0285645 -13.7858515 2.3670774 -3.266504 2.500942 5.296129 1.4047464 -0.40627605 -7.916496 -2.867571 0.55995005 -1.9972352 -3.6023326 9.209314 -3.538188 8.536091 5.0081058 -2.6886504 -3.8588479 -0.15041472 2.6720529 5.8050995 -2.5001473 1.3553016 -1.5948385 3.90887 1.8993058 -2.7182636 3.101383 4.3707347 -0.94042873 -7.6142883 -3.0702987 3.139616 -2.491937 -5.9604445 3.7356744 -0.38138816 2.176305 4.649532 -1.2614692 0.1300061 0.3231493 -5.9603467 -1.6304514 2.10609 -3.136888 -2.1979165 -2.2002301 1.88489 -6.213233 1.4175538 2.533135 -1.9463801 0.065177776 -1.6821516 -2.5937526 4.3465085 2.172988 -2.8151007 5.6174726 -0.25119686 0.2710033 3.3895347 0.9263543 -0.7672747 5.429605 -2.0064578 -3.0931144 1.4262261 -7.730552 -5.154216 -2.9454494 -4.8737483 -2.1033301 7.723875 -3.143656 1.3988949 -6.263529 4.583613 9.691062 2.2935627 -2.590773 -4.017741 -0.56597906 -1.8130443 1.4131835 0.54992217 -2.4662259 1.462572 -5.6750264 -4.450342 -0.17660277 1.1775656 -1.5749027 3.9112144 0.2768094 -2.9059157 0.79229736 0.9836877 4.868198 4.2865734 -0.0508397 -3.4623759 -0.7542913 2.212399 -4.338845 1.8478731 -7.3561645 0.42302537 -4.7218037 -5.257633 5.6197586 -7.737548 0.68946064 -1.6445291 -0.16263275 -0.029548034 5.0937014 3.874745 -4.061676 -0.18835364 9.793094 8.739383 -2.6424892 4.7177286 5.368011 2.3215196 -1.9511596 -8.594354 -6.446393 -5.7193546 6.272052 5.4695616 -4.9033136 2.7803338 0.59044594 7.210253 1.7323349 0.26443878 1.0813686 6.981648 -2.8326173 1.7714978 -3.9178686 1.1892629 -1.8046106 1.2020499 3.7008374	Djalonensone is a benzochromenone that is alternariol in which the hydroxy group at position 9 has been converted into the corresponding methyl ether. A natural product found in Chaetomium globosum. It has a role as an antifungal agent and a fungal metabolite. It is a benzochromenone and an aromatic ether. It derives from an alternariol.
24011714	-1.2018032 2.573447 -0.89359134 -2.819623 -0.32680723 -4.235111 -2.975417 1.7039677 -3.5383313 1.1552572 2.737196 -2.4140747 1.062479 0.63457775 1.289704 -1.7708755 0.21503407 -0.48738432 -3.8484993 2.3159592 -3.4957387 -0.83438367 -0.67818964 -3.4168127 -0.45249197 -1.2025373 0.492755 3.6570356 -0.97733283 -3.8717475 -0.19481985 -2.2120488 0.031827077 2.4289925 0.60294414 3.2691867 2.206857 1.2908288 -0.46009415 1.4406964 -1.4501079 1.476958 0.15863389 -2.0222304 -2.5093162 -2.3889778 3.6270478 -1.3595686 -0.77872336 2.6979659 4.6922364 0.2692126 1.5291568 1.2581295 -0.18997413 -1.1600267 0.18886194 -2.0207727 -2.6857576 -0.0011155941 0.10837734 -0.6685099 2.1053767 2.3904688 -1.7592903 2.5880487 0.6255424 0.3741627 -0.5597551 1.5895766 -1.0231109 3.249967 -3.3062482 0.5134424 -1.8542612 -0.41075954 -2.9549532 1.3248489 1.7141479 4.9092965 -0.13529542 -0.5855594 -0.10001556 1.9196212 -0.8510009 -3.0617688 1.190956 -1.6947545 4.060609 0.8945988 -1.349892 -2.8102102 -0.6061987 2.6006136 0.45197302 1.612104 -0.45368057 0.38566318 -3.6906772 -0.29463843 -1.326597 -0.95688426 -1.9496992 -1.4386139 0.99072844 -0.33432728 -1.0851965 -2.6445735 -0.20444441 1.0584203 -0.88318324 -4.428579 -3.9060178 -0.6003603 2.177393 -2.1070585 2.9735813 2.7516108 -0.396302 2.903048 0.16268323 -0.3886884 -1.19329 -0.08471435 3.7147746 -3.6878908 3.708318 3.1356363 0.768454 0.672629 4.76336 0.29861155 -4.7346916 2.6316655 1.519567 0.3955782 -3.0078564 -2.6280608 1.5759574 1.6904274 -1.5774953 -0.90739906 -0.42585996 1.9350176 4.624881 -4.83362 -0.1128346 0.654907 -3.4774673 0.7583009 3.403096 -3.229693 -6.15318 2.5429957 0.58508223 -1.7314945 1.1488186 -0.6680713 1.0636288 -4.2394104 -1.598599 -0.6940246 -1.7305429 -2.549045 1.8510668 -1.290661 5.358453 2.9844334 -2.8066819 -2.4953446 -1.2637473 0.059272602 2.7120957 1.1002456 0.8769289 -3.2180529 3.007549 2.2349346 -5.2397275 -3.754509 4.8627253 0.06075876 -2.0287561 0.81952095 2.4920049 0.9163829 -4.262722 2.3880203 -0.8032708 1.7299092 3.9162602 -0.33643666 -0.8786647 -2.3124213 -2.1386209 -2.289687 2.8677673 0.9879739 0.19781119 0.093701385 -0.24113467 -4.561431 1.4408298 3.2336452 -0.5336918 0.18844701 2.027503 0.1584695 3.3528185 1.9319787 -0.07161662 2.3342712 0.3802039 0.24449319 1.8612202 1.6089058 -2.2846622 1.4731411 0.02598846 -1.1612935 1.3761263 -3.0488267 -3.3292475 -1.5334446 -4.471156 1.0541521 2.474796 0.45247915 -0.76805484 0.9081631 0.9439812 4.4426446 -0.98356825 -1.214006 0.9477317 0.4079126 -1.5620092 -0.19175446 0.41659078 -0.31439993 -0.08763693 -0.09663847 -0.22695217 -0.427854 -0.770282 -1.7701477 0.7482492 -0.27916202 -3.6327596 1.3798175 1.7064838 3.4859436 2.540741 -0.3833859 -2.8053925 -0.08188502 2.0289943 -1.2358587 1.1492349 -1.5455581 -0.35453564 -0.7510791 -3.155047 0.35751367 -2.3043106 0.14950752 -0.8594251 1.5528363 1.6042697 1.743115 1.1542481 -2.5431466 1.0446429 3.4781177 4.858581 -3.748342 1.7237451 3.436885 -0.6039845 -0.18537562 -4.6894665 -2.4652767 -2.2793791 4.4281383 2.579582 -0.66832197 1.9740275 0.15805173 2.2402215 -1.0740447 3.2061896 1.1924276 3.1491292 -2.9303725 -0.67134404 -3.5272624 -0.52050036 0.42575365 0.47978735 2.7651055	(R)-methcathinone is a 2-methylamino-1-phenylpropan-1-one that has (R)-configuration. It is a conjugate base of a (R)-methcathinone(1+). It is an enantiomer of a (S)-methcathinone.
130796	1.9369789 6.7005997 0.9334684 -2.051958 -3.2028189 -9.411527 -1.6067659 0.085196555 4.567695 4.5086102 4.4439173 -4.9690638 -4.142924 10.932523 3.839264 -2.5890372 8.287151 -4.351565 -15.115832 7.1920605 -2.9917939 -10.782311 -7.2643514 -2.6790144 -7.485343 1.556387 2.1875458 8.775435 0.24701881 -5.6687036 1.3902907 0.07204819 0.94126934 6.7074165 12.969854 2.2079709 -1.2400142 4.610366 -1.0453688 -0.48392835 -6.821721 2.3137066 4.0011525 -1.3193572 -1.4835385 1.8260608 1.4898915 1.5648729 -0.010396939 9.953382 6.234777 -4.063709 5.7304516 0.41637182 6.468905 3.3549228 -2.5049794 5.2819653 -3.0388367 -0.06314239 3.7553272 -3.493646 -2.0531242 6.244068 -4.82181 -0.48447877 1.8867656 4.755776 -0.8269654 -6.9698277 1.0173184 2.5715122 -6.8372145 0.24062616 0.88677084 -3.6795192 -8.677919 9.517253 2.61398 4.0826583 -4.559223 -4.5359464 -1.6372116 4.3204103 2.2125206 -1.8639331 2.9591253 -2.1422393 6.9166155 -4.2688713 -0.41140875 -0.85983986 -0.024772063 1.7142012 -0.8699957 0.75135815 3.830579 3.1307178 -2.430933 -2.2743158 4.923742 -6.6407228 -8.705199 -0.4459465 4.934479 3.8606863 -2.3623714 -1.8790601 0.70406425 2.9550514 -6.2134995 4.783321 1.3832641 -4.184084 8.264222 -7.261138 -2.0439448 2.2149568 6.3282948 7.4160905 5.804532 2.4635615 -4.3207226 -2.3613796 5.401733 -13.726268 10.663797 3.4962466 -6.8662415 5.61146 0.6794628 1.8295218 -9.361734 7.1441097 13.03303 3.7124383 3.789598 -1.158823 10.567466 11.293868 -5.3415494 -0.00095397234 0.6654406 3.0488932 11.090635 -6.8513227 -7.6285114 9.457586 -7.0319543 0.02732706 3.0365674 1.0116298 -8.885304 1.5886147 2.0364451 1.274806 8.809407 6.0203967 10.240718 -5.056922 -10.0085125 3.118439 -5.0865097 -1.0383495 0.44234535 -0.3442722 15.038562 5.5464873 -6.0972724 -1.5660306 3.9714346 7.371561 3.7610593 -0.87700635 -2.546734 0.24077651 4.7533884 7.7375636 -0.94508415 0.79054177 -5.0341024 1.6129881 -7.103009 -0.4179351 -0.02475379 -3.5875995 -1.7142123 -2.3251312 1.0176641 -0.6084333 5.1690097 4.8822947 2.627 1.4922932 1.93077 3.869381 2.0904531 -1.8416389 1.9997545 2.4122276 2.7843585 -0.0049707443 4.0877967 8.228534 2.5072834 1.8989457 0.12593713 -0.57654804 2.6215348 5.0610085 1.7225254 0.47143996 -3.8710256 -2.6373467 -0.98004425 2.065713 0.6709448 -0.7931793 1.9046783 -2.4119625 0.687176 -1.7679085 -2.4821339 4.619679 -2.789958 -5.903715 -3.059157 0.9741676 2.6977801 2.6220684 0.6372513 2.886613 3.0984755 -1.1268252 -0.13293299 -0.34147188 5.1783247 -1.4888178 -6.457609 -6.219312 -3.1668956 -1.6667491 -2.5835135 -0.7210187 2.3088365 1.8048534 0.43822336 -0.29400396 -2.2528577 -1.4392762 1.3734808 2.6825418 -2.5972493 1.7988195 3.9178145 4.440039 2.5492673 -7.6936274 -2.0924933 0.6782399 -5.763303 -3.1250763 -1.7317538 -0.5893816 -2.853107 -1.5443629 5.263914 2.2022166 5.5429764 -0.51270944 0.57312965 -0.36274207 -0.18067968 4.219013 6.703845 5.6137257 0.37863487 -0.96819866 3.399536 0.7993801 -4.788338 -1.5111369 -0.8608085 0.5374974 5.287574 -5.2604074 -5.142863 -1.5459867 8.8343525 4.2122493 2.373556 -2.4049134 12.164016 0.30510378 -0.04958968 -9.666019 -0.5266625 -1.6893369 3.7550676 2.921103	Picrocrocin is a beta-D-glucoside of beta-cyclocitral; the precursor of safranal. It is the compound most responsible for the bitter taste of saffron. It derives from a beta-cyclocitral.
44123565	8.08699 19.929466 6.331938 -7.4762907 5.4291472 -24.958397 -4.7674417 15.070813 5.419137 12.77831 16.86848 -13.764468 -1.6622252 7.535729 5.192274 -10.344426 4.7893076 -1.9467907 -30.836887 12.651387 -22.146357 -18.739393 -17.929684 -15.566516 -17.224 6.7080555 4.668835 16.306026 -8.041239 -15.225328 -0.9347824 -3.13409 1.1462094 15.337134 18.857048 7.917926 3.7451208 17.332642 -0.2629045 5.6020603 -13.748328 -0.2030885 -3.8293004 -7.807085 -16.154724 1.5161076 8.081521 -0.13510343 -4.0715456 7.809524 22.262392 -1.1601496 12.794331 10.317899 18.06748 -4.4986906 3.7158527 -1.6736075 -9.747215 -11.46289 5.3695583 -11.597323 9.755076 12.70365 -3.121019 -0.58647895 8.837445 1.7706981 4.197432 2.1656926 0.028620675 7.8066087 -19.3865 6.255689 -2.2034066 2.0048077 -18.490887 6.2734942 6.1764402 6.0335383 -8.283827 -10.5887 -1.8282692 7.114152 2.872807 -3.5110426 12.823739 8.757158 15.737299 -7.482022 -3.6822863 -1.5497319 4.4860744 3.2091265 -7.648127 2.3239965 14.765846 -1.0577625 4.2031837 2.828748 9.411033 8.092887 -10.428156 -2.2348108 -1.7277116 -4.536394 -0.47637945 -1.3021091 6.557749 20.745874 -18.46141 -6.6679034 -11.367727 -1.9464883 15.750433 0.11943686 -2.8561196 0.49842596 14.152815 12.244636 18.620075 -2.7683356 -25.258253 -0.81387013 11.765131 -21.845774 27.999392 16.100609 -1.5101058 19.219198 12.893465 0.9968489 -17.819195 18.485153 24.171656 2.1135848 7.5106235 -0.96785724 26.148573 14.554072 -0.81511897 -6.622785 2.9744136 16.407568 26.577158 -21.932896 -3.4766355 24.839209 -20.235878 2.9283297 13.790738 1.7168971 -22.914019 1.1081644 -4.1083097 4.0631986 18.056915 19.637383 21.078625 -10.369748 -13.005558 2.6720874 -19.995932 -10.964195 8.497984 -12.078191 27.470177 10.728316 -18.654354 -1.4087222 6.128278 13.060076 10.827829 -7.098124 0.70805335 -7.141251 23.483202 11.54404 1.1019431 -7.310601 1.6006104 -0.5693886 -7.916988 -2.3867376 11.392702 -0.13123551 -3.23334 -2.5763721 4.0795984 -0.071324944 14.243254 12.956291 2.388787 -3.302627 -6.941298 4.15615 3.17878 -3.8046622 -3.8404272 -2.3840954 -8.3191 -10.463085 11.306925 17.434406 2.3188598 4.510493 2.9426806 -2.0042021 13.868834 14.068248 3.6881564 1.9201767 -0.46991888 5.0348344 -0.86715394 11.524012 -4.8280315 6.6041203 12.275004 -0.12469715 -2.5782516 -8.78425 -8.315272 7.6250143 -16.599567 -11.083827 -3.7925029 0.6360864 0.7201639 -1.6498146 -1.368927 13.442893 -5.2078524 -6.3259063 3.2066677 1.6296885 17.484308 -4.999151 -1.8333648 -4.945286 7.5600653 0.7605471 -0.4026987 -7.1587453 13.497745 -1.302603 2.7173157 -6.1108303 -3.739277 -1.2050202 13.571268 7.938847 5.595001 0.09927495 -3.2074394 7.802825 4.2721252 -18.492758 -3.7244072 -2.9057305 -0.37929547 -7.420434 -2.6335275 -3.5035577 6.9930134 -3.6200707 5.737829 4.523857 10.718084 -6.4570174 1.5357745 5.9963346 13.17358 -1.1619983 23.25829 3.9180176 -0.08005616 -13.206934 0.587332 3.6683214 3.1025062 -7.168669 -8.732145 1.93552 14.490614 -8.859244 -0.6417236 -7.3484087 7.7730846 -5.064441 17.464602 0.6120095 15.228978 -8.003924 3.0028923 -17.249836 -4.4317493 8.856508 6.077762 7.194083	(R)-2-hydroxybutanoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (R)-2-hydroxybutanoyl-CoA; major species at pH 7.3. It is a conjugate acid of a (R)-2-hydroxybutanoyl-CoA.
5283157	2.5952072 6.923074 1.7987366 -6.1180615 -1.6853522 -4.976311 -4.887111 1.9649968 -8.714265 7.236108 10.470958 -6.3680797 3.512401 0.9994335 1.4537399 -3.6831276 4.7931156 6.0105424 -10.740898 2.3260224 -0.7892382 -1.6576504 0.030440927 -10.169951 -4.5702324 5.8588734 1.9737555 11.184994 -5.0303974 -5.9089403 -0.1854884 -5.228733 -2.726676 4.6526985 12.593956 7.5050826 -1.2189119 10.637379 -0.7073021 5.957766 1.2575887 -9.323821 -1.639637 -1.2902478 -8.966073 3.4569995 -0.38716465 2.5674875 -2.8737001 5.028414 7.3491807 5.5679407 7.4227853 6.0812263 2.4007032 -6.086661 -1.5063854 1.0147597 1.1648495 -4.7061424 0.1568011 -9.54091 -0.54473543 11.998927 2.7668421 0.84029096 1.6451807 -0.4408309 4.506024 -9.37825 4.301671 -1.6063081 -3.7884524 2.3086524 -1.427196 2.4220333 -2.6467512 8.776961 4.203477 1.9971992 -4.321828 -0.20877492 2.3066428 9.921275 2.2934813 -0.54929745 -1.3838065 0.6251172 10.636436 -8.323185 1.69604 3.5193465 8.598104 -2.6453109 -1.8360858 -1.78293 -0.8081919 0.5659311 1.6854281 4.5189576 4.070837 1.904207 -6.1691303 -1.6307346 -7.8728023 5.945176 -0.5492522 1.893377 5.477417 7.0862722 -4.8617024 2.3858612 -10.647726 -5.0670786 -0.8639461 1.086779 -6.8558016 7.4215903 5.660526 10.191038 13.447009 1.5688642 1.8166006 0.8456564 8.1095915 -17.714344 8.642147 12.891854 -5.366866 9.751127 9.813792 -7.9951563 -4.2803373 2.2677062 8.326451 -3.991578 3.6999118 0.17240234 12.950193 3.9637923 -4.3224373 0.86053437 3.4736137 4.947763 9.322901 -15.555278 -5.1797013 10.533573 -8.615138 -0.23465139 0.33247745 -2.4461575 -9.787265 2.4865544 -2.8542325 2.870994 1.7419729 8.969384 15.092518 -2.8073604 -11.617177 5.243343 -1.9625739 -5.3118963 9.055436 1.0802296 3.5807 10.297693 -3.5670571 6.27521 1.0937399 6.446945 0.1516782 2.9061592 -0.62670934 2.0114694 12.313702 3.3090518 -8.171576 -5.9322567 0.30135864 1.5534337 -4.9544415 0.4115896 7.5831575 3.004472 -3.2924 -1.6350588 4.404319 6.89156 2.8066783 11.080375 0.41714084 -1.2645544 1.941592 6.192346 6.1030807 4.8535676 6.273045 2.5137215 -2.0210268 1.6758275 2.9838822 1.2746397 3.3990774 -6.163733 0.79419535 -4.238325 2.6427503 -1.9985429 -3.5931137 3.1979377 6.574038 -10.415133 4.2902317 -4.6809134 -0.6306405 -6.316012 7.378488 -4.8601966 -4.247236 9.898109 -6.5498304 4.8384233 -16.503328 4.6051974 -7.796308 -0.43090963 -4.6514955 5.495478 4.4394665 1.4276493 -1.9771088 -4.6713924 1.7241857 0.21322584 10.540141 -2.0993438 -8.0435705 -5.049106 -2.5628202 -2.156392 1.1886477 -2.1073558 0.61585236 4.4154572 -1.564663 -0.0829051 -4.587551 11.993533 9.453346 0.8449791 -1.4840707 2.3341453 4.365978 -5.7790227 9.927305 -4.527018 -9.189294 -5.8200026 3.6835752 -6.013106 -3.419032 -3.55844 2.4725351 1.6650665 7.234136 -4.7697935 8.390185 -3.136404 -5.992055 -1.3958383 0.4606982 2.8821018 -1.1345866 13.829811 -1.6359694 0.3354622 6.9608903 -5.245421 -7.5336504 5.5864224 -3.0365381 0.15835656 7.7621207 6.42305 1.1426078 -4.214579 7.651929 8.026944 5.0310173 0.9622863 5.2697296 -0.7180165 4.359938 -2.1910686 3.5740187 0.719706 2.4138515 2.7124076	20-HETE is a HETE that consists of arachidonic acid bearing a hydroxy substituent at position 20. It has a role as a human metabolite and a mouse metabolite. It is a hydroxy monocarboxylic acid and a HETE. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid. It is a conjugate acid of a 20-HETE(1-).
46209920	-2.852621 9.551823 -6.8046045 0.85232615 -3.331452 -8.111185 -9.77844 1.6913958 2.3166316 7.757706 1.1996243 -4.6217823 1.3900229 19.619953 5.248357 -0.7505944 10.487578 2.773549 -15.962679 8.922303 -7.768149 -12.744108 -6.691146 -4.536865 -3.5872755 1.0881718 -1.6827222 12.892917 -2.0363376 -8.325017 -1.9639773 -4.625496 3.0885644 7.0688276 9.366902 3.9938958 0.75430346 6.186811 -7.235583 0.4142128 -2.4578278 3.841445 9.697356 -7.497051 -2.574601 -9.14574 6.4676657 -0.77551824 -1.1569071 7.882558 11.342006 -4.5630302 8.889915 2.5837054 -0.08675395 0.8520465 -4.569615 -4.165521 -5.543437 0.27727872 1.0659502 -0.5477139 -4.964868 7.347016 -3.4919076 0.7735425 -0.025890142 10.518056 -0.48029235 -1.6034098 -2.717122 7.5624228 -5.6327686 -4.356125 2.735994 -6.349088 -6.2844663 12.4491415 9.616917 13.554233 0.9119961 -3.3672464 5.820854 6.9489346 -1.4990883 -3.1851249 8.6803665 -6.7635994 15.262412 -7.8506103 -1.0532163 -1.3371813 -1.2069961 1.4415586 -4.688662 6.480042 -0.27805865 4.5529914 -9.283306 -3.625512 -2.8952277 -10.935657 -13.480609 -2.3065636 14.301434 0.5469636 3.376265 -10.695422 -3.0281 5.6748123 -5.8141065 -5.7278614 -4.4974875 -4.918128 13.930967 -7.855413 6.9242344 -1.3652449 6.6155586 10.427858 5.352356 -1.0688462 -11.895998 -3.6104019 15.400171 -16.443304 15.206267 4.3527365 0.13911371 12.528783 13.409515 1.8308153 -14.479162 5.0262 20.501078 7.401709 3.6481323 -2.269063 8.27599 18.356934 -6.466858 -1.3403344 -2.6526728 7.8111134 12.092753 -5.2529025 -5.3261995 4.923404 -12.820682 2.5744333 6.9667783 -4.453328 -24.506184 3.0183313 -0.86811936 -4.6838884 13.846295 1.8740563 4.7024364 -12.830206 -4.113649 4.858057 -10.207505 -5.3822255 2.4662037 -5.783623 13.076293 5.088518 -9.865259 -6.4261966 -1.6337664 4.2163815 7.54113 -1.8858544 -0.116850406 -8.1408825 1.7342048 6.9538665 -3.0043347 4.1823926 6.3091197 1.4352827 -8.99156 -4.613785 7.0860076 -9.130412 -10.900861 9.397785 0.70585895 -0.576903 12.457156 3.7381036 1.6276135 -1.6329017 -4.442045 0.20517932 8.603601 -1.4407364 -1.6223304 2.0603385 2.8475118 -15.845904 7.0197062 9.734766 1.9238989 5.669515 4.4228535 -6.1199093 7.603438 7.052193 2.3729682 10.495063 2.758695 -3.1935015 6.1726317 1.7840083 -3.7967424 3.1414237 -3.1711001 -7.0499954 3.903896 -13.811302 -5.026525 -0.19633654 -10.775387 -8.812765 2.872039 -3.45456 2.719922 -6.5114126 2.6800566 7.5560684 8.2682 -4.719208 -2.6808782 -0.7029066 2.9560575 -0.76877016 1.1538186 -5.834725 -3.5287368 -9.506051 -9.601671 1.5048643 -1.7410619 -6.9022145 4.781527 2.3168213 -3.7697587 -3.7252824 7.0459723 7.576421 -1.7646487 2.1685498 -3.3739777 3.4188976 9.678788 -11.446652 2.3790505 -2.8665159 -8.902119 -2.8845928 -13.136767 1.3001673 -13.737112 -4.2339263 2.0106525 -0.31631508 2.2323303 3.3393028 3.941477 -2.3156927 -3.4605823 13.047935 10.631219 -6.3472843 5.863231 5.4718757 -0.765669 -6.720213 -15.009015 -10.087813 -7.716596 8.810059 7.1757936 -12.515204 -4.877216 1.8847386 11.125621 3.3495796 -2.320314 -1.3642089 17.513496 -0.14654362 -0.7126954 -11.707611 7.745488 -4.104006 -1.192322 10.348754	Cytoglobosin E is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
46926145	0.113776505 3.7455287 -2.6797345 -4.50354 -0.57791096 -7.2571425 -3.8907728 3.2468278 -1.0713613 1.039441 7.881918 -10.051552 2.1878507 9.346905 5.389135 -0.3617803 6.5171504 2.6402733 -11.541407 3.3998194 -3.797905 -8.053735 1.7843659 -8.016118 3.1812532 1.1269805 0.54830873 10.6318245 -4.3150606 -3.7337077 -0.7418047 -3.1798105 3.4759538 5.978535 0.9286299 5.052089 -0.16462728 5.386244 0.60620403 0.5165511 -2.0784264 -2.2403836 -0.10636207 -8.673308 -0.035933804 -1.5206023 6.633629 -3.4671557 2.3863325 8.105814 5.710313 1.3412135 3.851611 5.8047504 -1.291362 2.2131562 -6.426658 -4.18308 -1.1425903 -2.3114853 -3.9509614 -4.8601103 -1.5510073 3.7910848 0.41257256 -1.9172877 1.5924301 2.800642 -2.3272536 6.1308494 5.230902 -1.3184041 -1.733181 0.16440299 -2.5170844 -5.9266562 -6.8625374 9.804591 10.043853 8.682274 -0.11295868 -4.870233 -1.3775482 2.7312648 1.4276216 -1.9477702 -0.20149916 -2.9788117 11.847539 -5.1503158 -0.40404516 -2.4385457 -1.1050044 0.19758001 1.2455505 3.7668436 1.687445 1.1281672 -4.409855 1.6434788 2.175052 -8.083847 -9.963903 -1.7954867 2.773602 1.3309944 -1.7592689 -2.8476899 1.5983192 -0.115631 -4.9214745 -1.6067625 -2.992425 -0.49403358 6.7634645 -3.465843 1.7232043 -1.2495635 3.5025735 9.1983385 6.906513 0.76412266 -6.462409 -2.8025892 8.150128 -8.134635 7.013735 6.7211185 -3.670449 4.512525 5.7567544 -0.52705616 -10.0343895 -0.9211391 12.034125 5.3703794 -0.04353687 -1.3358544 8.140843 8.357308 -6.2365 -2.1116967 -3.1020877 5.356268 9.072965 -9.160733 -4.5002637 1.5976876 -8.010025 2.6015763 7.5749063 -2.706821 -16.61798 3.0996625 -4.555942 2.6617575 8.485267 2.8619785 0.53734463 -6.5916715 -5.169693 1.8460805 -2.7577078 -5.2571216 7.9733014 -5.1110253 10.612043 5.827031 -2.7353952 -4.0685053 -1.3482914 3.3065252 5.636291 -2.0022569 -0.28919807 -0.19759674 5.332253 2.737812 -5.3381615 1.6676073 4.963937 -2.0885432 -9.26249 -3.2633832 5.152506 -2.5319808 -6.350353 4.4178395 -0.1861824 4.9175396 3.909912 4.008157 1.0109677 0.68879455 -8.294249 -0.36987936 4.8221936 -1.1594055 -0.20932806 -1.7965889 0.8769821 -8.957707 3.9533458 3.2626743 -1.4517156 -1.6036675 -0.45621634 -2.215323 4.274497 2.5215056 -1.5493248 7.1520295 1.4389656 -2.4457603 4.123542 -0.55841047 -2.2162673 2.1923504 0.9374403 -3.303848 1.8359593 -4.2969193 -5.3851924 1.1562133 -10.177526 -2.361782 4.3477445 -3.5914927 -0.45680374 -4.8485975 6.2026796 8.138051 1.3897175 -3.866845 -2.6551285 1.5942891 0.4921549 0.6805793 0.09404148 -3.5672603 -0.30608973 -6.751446 -5.2764235 -0.10992062 2.2086067 -2.625684 3.5746813 0.06589394 -1.7976239 1.596972 3.8810666 7.10915 1.9348025 1.6863489 -2.7939157 -2.7167065 4.7830787 -6.7446437 0.45557123 -6.2316055 1.4070754 -8.28176 -5.2631445 1.8828689 -5.932393 1.3892206 1.9504877 -0.34435675 3.342571 3.088901 2.2097602 -2.867134 1.2114631 12.467365 7.3677554 -0.7668764 3.1454988 3.6052544 2.1037726 -3.1999462 -11.347759 -6.091554 -5.7295575 3.9608197 8.617824 -5.945246 3.5037937 -0.45871967 8.50736 2.0690565 2.6770504 1.1946397 7.7314515 -1.4747137 2.0877712 -7.693718 5.462372 -2.9879727 4.233105 5.905419	Norsolorinic acid anthrone is a polyketide that is anthrone bearing four hydroxy substituents at positions 1, 3, 6 and 8 as well as a hexanoyl substituent at position 2. It has a role as a fungal metabolite. It is a member of anthracenes, a cyclic ketone and a polyketide. It derives from an anthrone. It is a conjugate acid of a norsolorinate anthrone(2-) and a norsolorinic acid anthrone(1-).
58957760	0.35894397 1.0914805 1.1211612 -4.080823 -1.9315889 -4.9447875 0.1014179 4.2811737 -2.4788315 4.8039694 2.2463481 -4.6533313 1.2674018 -2.6113443 -1.378542 -3.702355 4.4977584 -1.0521809 -6.654926 1.5036087 -5.046948 -5.016336 -0.70266867 -7.2972217 -2.8098104 1.9940882 3.3767688 5.623731 -4.264267 -5.689013 -1.316569 -2.470985 1.3143389 6.7862563 2.8605907 3.4432368 -0.3778997 4.9518895 0.45262218 7.7095885 -2.4801383 -1.3275154 0.1598199 -2.0062475 -7.442974 0.46178976 0.42478555 1.9742312 -2.203942 4.859582 3.106633 1.9126307 3.0571966 3.0543833 3.7578979 2.052985 2.084982 -0.26653686 -0.32843244 -3.2475572 1.7614273 -5.486824 4.3730216 5.24981 -1.8108552 1.8899914 3.5258706 1.2950144 1.7961932 0.8792336 0.92502373 3.1738951 -6.86822 2.1058755 -1.9309883 -0.5783689 -2.4947412 0.8510806 1.2583687 2.7686172 -4.468662 -2.2636318 -1.5283625 4.9197965 3.8566124 -2.2147157 1.0504869 4.1462846 4.704918 0.020626083 -0.41244113 1.9515958 0.35539076 3.4957116 -0.7557435 1.3272504 1.7088922 -0.21243422 -0.46499595 2.0125089 2.4057996 2.5972786 -2.3274827 -1.58966 -2.0664146 -0.3377611 -1.9143989 1.9818784 0.6139919 6.287374 -4.3483377 -1.3132898 -5.8317723 -1.6675434 -0.519258 -0.6893294 0.8811661 3.381921 2.0294995 4.7155075 2.637618 0.41885993 -2.5266356 -1.818959 0.39855686 -5.3018293 6.5864196 7.005346 -0.47978064 5.115958 7.0367975 -1.1784463 -5.050881 5.182645 4.260853 -0.5932616 -0.8305081 2.0795121 10.689079 0.4078125 -3.846981 -1.3356183 1.5084856 5.565275 7.3716006 -9.441296 -3.023698 4.988129 -5.2967834 1.9642813 1.008256 -2.4117942 -5.2036757 3.078231 -1.4263115 0.7069719 4.7390704 4.56929 8.222645 -1.8436385 -7.6187882 1.3030264 -3.3778768 -5.410918 0.23343398 -2.9986863 8.339559 5.7175922 -5.2037373 0.60521007 0.90015537 6.1728644 1.3077786 2.3939316 0.23039727 -3.35956 9.393141 7.7560596 -7.0066414 -6.834653 5.0449357 -2.6339724 -4.604734 2.787321 4.395611 2.1447966 -2.8824546 1.4238333 2.1265378 3.9180257 5.8349447 6.183682 1.7111765 -2.2834184 -0.27579695 3.0332122 2.9404688 2.0312304 1.7037798 0.26056817 -4.9380174 -2.6151948 2.0936341 4.147815 -2.7671227 -2.4106681 2.334915 1.5154781 2.5510898 3.031988 1.2210222 1.2093233 1.1654468 -2.2681556 3.2532086 2.4352372 -6.120492 -1.1879898 5.0478096 0.74770296 0.25391105 2.526054 -4.652926 3.3568308 -9.485747 -0.23231852 -3.0029569 2.6920807 -3.2996814 2.3475208 1.4780599 1.7021939 -4.9573894 -2.6736865 0.92093635 3.1369183 5.8368835 -0.9548002 -2.0696566 -1.2311516 1.5719742 1.8410597 -0.14176315 -0.9804182 1.6592728 -1.7251456 1.0225393 -0.8346993 -3.759918 1.5551696 6.105484 3.2839186 -0.7190316 3.5458207 -2.0758152 0.1269134 5.18202 -3.3571672 -0.6270733 -1.595181 1.2246976 -3.4266047 -1.3580657 -1.8992119 2.5761147 0.35039252 3.137803 0.6148928 5.660425 -2.5453057 -2.3607473 -0.20516172 3.7403653 4.056385 4.624211 0.53231233 -3.759979 -0.10652037 -1.0384651 -1.7626595 -5.772649 0.41882893 -2.1647174 -1.2970412 4.740734 -1.158236 0.16096726 -1.6042498 4.229556 0.8786226 9.002314 -1.0100121 5.5082493 -2.6578557 -1.0659711 -7.186422 2.184679 3.3471818 5.010403 3.3359573	N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine is an N(2)-acyl-L-glutamine that has 3-hydroxy-3-methylhexanoyl as the N(2)-acyl group. It is a N(2)-acyl-L-glutamine, a primary carboxamide, a tertiary alcohol and a secondary carboxamide. It derives from a 3-hydroxy-3-methylhexanoic acid. It is a conjugate acid of a N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutaminate.
7016562	4.3862824 2.222827 -0.5165912 -1.8728853 -2.368587 -0.8049454 -2.351236 -0.4725591 -0.8333622 1.8778317 2.2120855 -1.5348442 -0.21520439 1.7341336 -1.4048724 0.36528632 1.9546721 0.18889117 1.1312453 2.3557792 -1.8449634 -0.09848809 -3.5724847 -2.4286666 -1.4026695 0.5790409 -0.31239665 4.944348 -1.4236124 -0.54754424 0.29836312 -0.4289373 -1.1339962 2.4501212 3.1499822 -1.2115085 -0.8544203 1.22422 0.30380207 0.076211005 -2.4646616 1.1268266 2.7571957 0.8014707 0.04496464 -1.5174181 1.8273593 -2.804856 -0.8414769 -0.3393244 2.4212801 -1.969646 1.1955407 0.4975894 1.5242946 1.465425 0.34901014 1.8493944 -1.3696636 0.3366442 1.9595431 -1.9047548 -1.709644 4.309201 0.47000134 1.2481583 -0.27492434 -0.42603892 0.7382909 -0.013642639 -0.56817234 1.053494 -1.3334599 -1.7237294 0.34592116 -2.8408976 -3.2158034 2.8778515 2.1848357 0.8634239 -1.2904532 -1.6776856 -1.392785 1.9481682 0.7845855 -2.0677316 0.22141936 -0.179493 5.580208 -1.5669862 -0.533656 -0.42413333 -1.9867574 2.3739135 -3.3106675 1.9995254 0.68993354 -0.6231259 0.32949293 0.15619028 1.9312645 -4.19093 -3.2258365 0.6017378 -1.0173457 1.7502577 -3.210362 -4.238532 -1.2057576 2.8918715 -1.8662 1.8207718 0.86960375 0.2916905 2.2653017 -1.3467616 -1.0368873 -0.15677938 2.3204405 1.1722554 1.0997791 -0.21647668 -0.1699343 -1.6414707 2.4788241 -4.3509126 4.6535783 1.0506698 -0.017040193 3.008137 0.5192952 -0.6859332 -3.8782926 2.2095404 2.5285287 1.5847542 3.5321443 1.7375479 2.388304 1.6955538 -1.533057 0.23044741 0.0782637 0.7626736 0.76999235 -1.9968332 -0.88922745 3.7372518 -0.43916416 0.9764897 -1.8993226 -0.4929555 -0.8947065 -1.2537874 1.7504584 -0.9182382 0.47236758 0.8231973 2.1046326 -0.7955617 -3.8324203 0.9215975 -3.3308344 -1.684229 -2.7559178 -2.4385834 3.870475 2.0035608 -1.8614165 0.16210961 0.78084874 1.1889627 1.3436264 2.0737352 -1.1183934 0.30463547 -0.5598085 3.8700006 -0.87083983 0.83353907 -0.07403387 3.1974216 -2.7603939 -1.3881612 0.3570954 -0.8217335 -0.6454062 0.5278373 -0.060702346 2.299909 3.3954298 3.3263643 2.462228 -0.13190278 -2.3270645 -0.8470643 1.3332338 0.43245918 0.394717 1.5674971 0.61087406 -1.1387064 2.5130475 4.62293 1.0746264 1.4039233 1.3718121 1.4331713 -0.049412474 4.4778357 -1.5903274 -2.1475356 -1.1479254 -0.61473227 0.7454829 1.1571939 -0.61603314 -3.7144575 0.020292645 1.3234134 2.5051622 -1.5424033 -1.5893537 -0.27944964 -0.8792497 -3.9045215 0.62256956 -1.3959558 -0.79610044 1.2638078 0.9332446 1.250886 1.6443838 -1.0719769 2.2118905 2.8846161 0.6927741 0.43608493 -0.63246787 -0.33537447 -0.60877305 -2.6306062 -2.261488 0.21492404 -2.6366844 -0.64982855 2.500163 2.8479998 -1.0643619 -1.6529125 1.0244224 2.474157 0.2850653 -0.91096693 -0.080268204 2.7351274 3.1129827 -3.303254 0.66691273 -1.4892316 -1.8282838 1.1008425 -0.78919995 -0.8623071 -2.3186824 -0.584423 -1.5236353 -0.6346838 3.2254088 1.5152884 -0.4068793 -1.0869393 2.924827 4.2906165 2.3216045 -3.106892 -0.7051164 -1.988948 -2.974198 -2.5114179 -4.167127 -1.9284244 -3.1383927 -0.8236728 -0.011591017 -2.1254938 0.06602821 -2.1844995 1.0689207 -0.12665994 3.2678275 -0.19248031 3.313146 0.2405977 0.58792 -5.4062376 -0.8397771 -1.2334816 0.8943572 2.550693	D-proline betaine is an amino acid betaine that is D-proline zwitterion in which both of the hydrogens attached to the nitrogen are replaced by methyl groups. It derives from a D-prolinium. It is an enantiomer of a L-proline betaine.
70679006	4.7964272 12.129141 -0.86904866 0.8696338 -3.266023 -17.390095 -12.472209 2.4734137 4.384594 12.985153 0.719067 -2.80992 -4.3881645 14.273714 7.8666716 -1.4270558 9.159459 -3.10994 -22.294436 11.53497 -8.820982 -15.667389 -16.106329 -4.623982 -12.085386 5.2822013 1.030371 10.851248 0.95735633 -7.0875344 2.4963834 -5.1544886 2.4419687 10.912349 21.266731 -0.9142088 -0.09148928 11.042759 -2.7780232 -3.077194 -7.9730926 2.7051237 8.842762 1.949559 -2.0392191 -6.7079844 2.0174108 -1.7501675 -2.7583494 14.509019 11.686589 -5.613303 13.749129 -0.75054896 10.558065 2.0874104 -3.2240605 5.0370674 -3.3435836 -1.8402601 8.867539 -10.689207 -4.3508105 14.967314 -3.93022 -2.204747 3.3612866 8.422115 2.1632266 -11.378125 1.8538814 7.422674 -7.0677843 2.6378946 3.6194365 -1.8353264 -8.9579525 11.654296 0.21096963 5.6448827 -10.396074 -2.838208 4.5961876 6.2998176 3.672849 -7.635851 7.886425 -3.487532 9.785955 -5.2640133 1.433767 1.8891201 2.3611078 1.4756749 -4.292615 -2.2131639 0.6585867 -1.6771783 -3.1888127 -6.8772984 5.5493193 -3.6707382 -14.795394 -2.2624006 10.84483 5.981111 1.4738549 -2.1257472 -1.3430936 0.78667957 -3.8638175 -0.085659474 0.68011856 -2.0879984 11.605743 -8.328098 -7.233204 2.754939 15.924754 6.745226 8.387763 2.1828883 -9.148879 -3.926672 12.644549 -22.137486 18.004642 6.2950206 -13.2110195 8.681413 4.470771 5.8945446 -12.321588 11.012287 21.511917 1.603385 4.555188 2.644663 8.258613 11.583165 0.30042732 -2.7548351 4.2965164 8.039572 14.620679 -5.397565 -5.1651525 12.556068 -14.607852 2.1380324 5.782355 -2.822048 -13.873631 3.3578804 1.042018 1.6135309 11.763219 11.387472 12.23669 -5.859102 -16.005222 2.3623726 -6.4738483 -4.776428 2.8433182 -2.1976776 19.627995 8.8876505 -11.460758 -2.0636816 -0.018169448 8.3438835 4.8819222 -2.2457204 -1.8495481 1.4048696 8.351061 8.302228 0.50956786 5.577479 -5.4284215 5.392873 -11.201583 -2.0976894 7.7854476 -4.452348 -4.8504076 -7.8212433 4.909605 1.2561646 10.058897 4.2270064 -2.668882 3.3705578 0.24758205 6.9450507 7.117999 0.13218251 6.015036 6.010485 4.135574 -5.497156 5.6932135 12.204094 7.957055 -1.9805031 1.6781791 -10.180505 2.7048738 4.201072 2.6498528 0.11395979 -4.418986 -8.940495 -4.426414 4.797181 1.0848389 -3.6398244 4.063037 -12.569852 -0.086191095 -5.7247987 -1.3896807 7.398429 -8.960202 -7.8443747 -12.924246 -2.5668309 0.9520229 4.4513965 4.340235 0.9330845 9.826082 -0.35219163 1.5460784 0.4588728 13.022924 -0.6680671 -12.517479 -12.079979 -5.981537 -8.590819 -5.516296 -1.9624866 6.0244284 0.47969943 -0.68737227 -6.6250906 -9.873931 -7.5994554 9.207811 7.17866 -2.9256656 5.400753 12.026679 6.340148 9.674801 -13.698344 -9.345288 0.8715141 -10.06501 -0.6905067 -2.8967533 -3.6990767 -6.112518 -5.597009 8.457056 -3.6743433 8.809993 3.783218 -2.3919067 1.3290398 -2.0838401 -1.4735218 14.525657 7.258683 4.8974586 -0.17841262 2.7566175 0.87386453 -7.3579073 -1.2001338 -0.6966729 5.4396324 6.8613067 -8.000422 -13.9584055 -5.1317444 8.96578 5.0159664 0.01725395 -2.4671729 19.487806 -1.7089736 1.2682388 -14.67326 4.796679 -5.4319143 -0.35884672 5.7385254	Ciguatoxin ABCDE ring fragment is a polycyclic ether comprising a linear sequence of five trans-fused oxacycles (three oxepines and two pyrans) which corresponds to the ABCDE ring fragment of ciguatoxin CTX1B. It has a role as an epitope. It is a polycyclic ether and an organic heteropentacyclic compound.
44263831	11.513536 26.479752 2.8132842 -9.456608 1.4539741 -34.319454 -6.6942286 14.899919 9.244768 20.831432 19.373127 -22.36019 -4.518575 19.757465 7.2808857 -4.624633 16.846502 -6.300655 -45.23251 21.754799 -27.976599 -28.229273 -27.411543 -17.629463 -26.863869 10.031639 7.99071 32.19554 -6.985574 -21.076736 1.7694817 2.5205853 0.9492893 23.987349 32.592346 7.057823 0.8004479 21.995539 -7.007528 2.8782163 -19.730223 2.4030285 3.619944 -8.094631 -21.833319 -2.4784565 10.242096 1.4305154 -3.5013092 18.706211 25.406689 -5.66886 17.86066 7.7800436 23.22692 1.1761549 3.6263556 7.6557274 -10.143127 -14.469368 11.1088 -20.155766 10.899247 28.691545 -11.364747 -4.5195985 10.2393055 9.103814 5.6428137 -1.9416347 -5.1131043 13.597436 -29.536257 9.985481 2.653316 -3.0601172 -24.198544 17.353834 8.978137 11.337352 -12.73665 -10.827445 -2.52486 17.742037 4.4365573 -12.683793 19.881094 2.6604347 28.962572 -14.095557 -0.32435936 -5.611021 3.3426692 6.0436816 -9.147368 6.4896226 14.267949 -0.25538906 0.15217122 -1.2026699 12.803333 1.6750414 -21.391382 -2.349443 9.227663 0.57561135 -9.700216 -4.176023 -0.3291633 29.72208 -27.419912 -4.34931 -4.513171 -3.1231327 22.49282 -11.642062 -4.466161 3.8625076 20.480387 20.858252 20.282265 2.7548633 -31.833902 -1.8774464 16.988008 -31.790804 39.94783 20.596611 -12.701038 26.794918 16.48096 5.6747246 -28.63076 23.19335 36.397964 0.6806574 12.772789 3.5784044 36.01756 23.685343 -8.910562 -4.511964 6.0343657 20.39862 30.411526 -25.5667 -14.283734 31.796133 -29.133774 4.735026 14.261364 -1.285579 -32.199448 6.7597404 -1.9072943 2.5894778 28.498903 25.65755 30.807926 -16.041302 -22.88893 1.5196426 -28.823595 -13.978349 -5.05491 -13.116736 42.96612 14.202411 -22.753464 -6.4065027 4.5016165 17.520212 14.232677 -4.051901 -2.8813825 -9.910801 26.915972 22.528719 -5.1661167 -3.426977 -2.5135827 2.8128443 -14.334151 0.34541088 19.552235 1.8410246 -0.95023173 -7.496311 7.611968 2.699554 23.259867 18.737135 8.205557 -12.59535 -0.7564656 12.186018 9.007102 -2.081872 -0.22541787 2.4271939 -1.9457641 -6.7392163 19.204485 23.39505 8.77456 7.736684 5.2971363 -4.3458858 15.146529 19.501263 8.714482 1.7181863 -8.687195 -0.27768397 -0.040461175 18.376804 -4.0042596 6.3731403 11.737097 -3.6332257 -0.6053542 -17.709332 -9.972124 10.389803 -16.649046 -19.358898 -13.370762 4.4457536 1.248649 5.51257 2.4855044 11.977947 -4.2803087 -2.5667489 1.9568759 4.241547 22.672255 -3.092887 -5.2956514 -14.543417 -1.6116599 -0.024450975 -4.956584 -2.6558528 9.694545 -1.9956477 -2.4109905 -5.978365 -6.2650843 -8.618714 18.514185 9.524083 1.0203071 5.989016 -1.5713322 16.818424 8.613248 -25.25196 -6.1066184 4.603631 -9.379979 -7.496798 -8.073245 -0.29701877 2.7687838 -6.365295 12.052397 0.7270786 15.116178 -8.303711 -0.35557437 3.2000449 7.343977 0.43183583 34.40816 6.809932 -3.3551552 -16.96481 -1.9828123 -3.1382687 -4.177494 -9.968196 -4.765857 2.384791 14.663994 -20.211004 -13.589321 -8.629829 19.605272 -2.090261 15.760217 -8.23574 30.759129 -8.498308 -4.128961 -32.088913 -2.259977 5.688214 9.910785 11.801665	(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid. It derives from a 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of a (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA(4-).
73201	-0.8900982 5.6032877 -2.342565 -1.5979897 0.036223877 -7.412595 -5.7314906 0.7191347 -2.182149 1.8239175 6.0484886 -5.1225314 0.3719902 9.602913 4.563439 -0.58448136 4.331928 0.8954998 -8.7525835 5.202795 -2.6231742 -3.649625 -0.5450913 -4.2809596 -0.42722225 -0.058170363 -0.5846894 8.043297 -1.2124339 -2.2647645 0.1345916 -1.1528252 3.7476854 4.0678 0.61215997 2.7492838 1.8286182 1.6451617 -1.117958 -2.988395 -2.3248153 3.6908028 1.63567 -5.009958 0.89297074 -5.546075 7.028561 -4.976308 0.91949224 3.7283576 6.1025076 -1.0401232 3.5665276 2.4583526 -1.8204341 1.9551208 -4.845516 -3.6622827 -4.2447796 -0.81397796 -0.9624323 -0.593177 -3.5570815 3.1477644 -0.19471085 -1.450331 0.596288 2.252976 -0.8673534 2.9455357 1.4260385 1.3913964 -0.50007576 0.90555096 -0.044820324 -3.1605382 -6.3423405 8.890561 5.8391256 6.1899123 1.7505516 -3.7289054 0.8776106 -0.2157366 -0.60648817 -2.2899137 -0.6407299 -5.683023 8.773912 -2.9721777 -1.1246915 -5.6120462 -0.61306965 0.9216378 0.9131046 2.135161 0.63054067 0.81596315 -4.0200357 -0.7201853 -1.0636148 -7.246484 -6.2556663 -2.059793 4.7138996 2.9612672 -0.67562175 -5.8072314 1.7509532 0.3526805 -2.7081678 -3.6314251 -3.261004 -1.7996937 7.0124497 -4.1491337 1.869624 -1.0627388 1.8395859 5.031525 3.2067308 -0.046690468 -4.000895 -1.313135 8.763157 -7.848705 5.323438 3.8459954 -2.8625834 2.2790904 3.1790266 0.8765547 -7.368456 0.9272164 9.069666 5.128628 -1.1066296 -2.7355177 0.5533316 7.3281746 -2.7016547 -0.6203079 -1.1341945 4.2524147 8.452751 -5.345568 -1.8877782 0.22405605 -5.9378433 2.1679523 8.136755 -4.0633473 -12.64647 2.8428738 -1.9237934 0.6786846 4.7689857 -0.6723181 -0.33474934 -8.348407 -3.1232855 0.70882833 -2.2465427 -2.7233741 5.5143614 -2.317255 9.922364 4.557907 -3.4518821 -5.522202 -1.2588869 0.63348544 5.5972314 -1.795195 1.8328211 -3.098581 2.7522779 1.1670979 -3.88171 3.353315 4.412494 -0.0857523 -7.8481274 -3.1179233 3.1741087 -1.2116435 -5.4461284 2.201817 -0.5482248 0.52719027 2.7705834 -2.1561556 1.1817923 -0.77949035 -5.8840632 -1.5254457 4.847149 -1.9898106 -0.887212 0.14669937 2.5077074 -8.223082 2.314247 3.899271 1.3550912 0.8794007 -1.4300063 -2.202343 4.5939736 2.0700595 -0.77787644 5.5202365 0.56496626 -2.0043478 3.8059886 1.3956608 -0.62689906 2.932622 -1.0084924 -2.9008274 4.1605515 -8.623947 -4.6382833 -1.5333803 -5.2965045 -2.0670881 5.328652 -2.4191844 1.1083175 -3.2316136 4.093477 7.606912 4.166687 -1.6633822 -3.1814158 -0.699187 -3.3276923 0.25962788 0.24096805 -3.7281106 -0.63101566 -6.210912 -5.767495 -0.0829401 0.0065282397 -2.2629607 2.6376882 -0.44818205 -2.5590386 -0.0668109 1.4580241 7.0796556 3.420261 -0.035369225 -3.3779066 0.29248527 3.6848552 -5.113563 0.114963055 -4.472636 -2.462516 -4.2053285 -5.4280887 2.6147559 -7.17941 -0.5335696 -1.2779315 0.57342154 0.39627835 4.443 2.965345 -3.4367292 1.3236957 8.410573 8.476156 -2.7595425 4.0497227 4.7210574 1.2246406 -0.7384309 -10.519656 -6.6781726 -6.196114 7.358403 5.082103 -4.811609 2.5502875 -1.0863047 7.678005 0.66428906 -0.1872231 0.6975032 7.7358294 -1.3292698 2.0686555 -5.1800723 2.4125211 -2.3966694 1.0145392 6.220109	Pinostrobin is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5 and a methoxy group at position 7 respectively. It has a role as a plant metabolite and an antidote. It is a monohydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone.
16212630	-2.8562007 4.850957 -5.395414 -2.7225676 3.3284433 -6.7893205 -5.762042 5.1160674 -8.600386 6.3710747 7.4099493 -10.269649 1.143 9.594504 9.198526 -4.489978 2.68044 -0.5654045 -13.894917 4.6927056 -5.4202867 -4.7354 0.25677344 -6.789711 1.6835593 3.5239887 -3.1008697 6.6097293 -0.045728803 -13.179181 1.0393279 -1.4368081 0.098364234 7.9606915 4.0196824 5.0339026 -2.0506268 8.726784 1.5438228 0.07438391 -3.5206275 1.2474537 2.5014844 -6.417925 -2.8026328 2.1125653 7.351867 -5.279626 0.0773114 3.2428143 6.4259887 -3.7735865 6.6558304 3.703047 -0.06672566 -0.8395543 -3.6256318 -4.7369018 -4.6190453 -1.3220067 -2.5901668 -0.70260715 0.7411867 4.8563766 -5.503048 2.970389 -0.18180227 -1.9636546 -3.3031423 0.2422251 0.79551136 -0.52020377 -3.3280275 1.985933 -3.0912666 -1.56827 -3.1082854 5.748499 9.134716 6.7460628 2.0901525 -3.220829 -0.6800599 1.8206921 2.8630962 0.67492175 1.7708251 0.35137022 5.8465953 -2.1947534 -1.1740545 -3.9869552 -1.3107796 -1.5973839 1.8609626 2.05865 -0.38195956 -0.6022478 -2.2487478 0.2671127 -4.9711466 -7.174885 -3.0486693 0.33119094 -0.74903685 3.6532786 0.21816175 -5.793549 1.9700172 2.196444 -8.738512 0.24276584 -8.644676 -6.677729 6.0189023 -0.22101274 3.3351855 4.6506486 -2.2289615 9.875999 6.7091184 -2.1667259 -3.342568 0.4107788 8.253335 -12.22925 7.6751485 9.551748 -0.17991352 4.157857 8.531475 -1.7651484 -10.974942 2.38179 8.341152 4.291861 -1.1143029 -6.566499 4.7511272 3.387826 -6.1526318 1.779136 1.0839837 2.2430313 9.25227 -5.740605 -0.98910725 1.4719027 -7.2076597 1.5011336 9.580409 -8.164022 -14.637694 3.9960458 -4.357709 -3.5954602 3.0017385 -0.7891073 5.1971116 -8.383802 -1.0101572 -0.12646012 -7.209761 -1.6419467 7.258721 -2.8702211 10.863425 9.066371 -2.1406288 1.3118271 3.5672026 0.9215081 6.319713 4.1914263 5.241104 -3.5776439 7.811631 1.3719103 -11.006265 -0.857055 7.840852 -1.0022733 -8.506163 -3.023934 5.7365646 -0.1661327 -10.756509 5.7909555 -3.6544704 0.8227199 11.527632 1.0472987 -0.07457143 0.80672956 -2.4343646 -4.5531106 3.6730855 0.74474806 -0.7257874 0.68168795 4.647983 -9.682176 1.6802168 0.27071598 1.0896502 0.87079686 2.4761271 -2.6039054 5.6439342 3.0068502 -3.2471294 10.444938 5.7891016 0.19359209 8.472589 2.040715 -1.3275874 5.4561996 -0.14357936 -2.738106 0.47849944 -8.234105 -8.874938 -2.0418377 -6.5875053 -0.38072252 4.617785 -0.9825802 2.2496963 -3.0358853 4.6037583 9.471508 -0.17572698 -3.293118 -1.2546825 2.6250634 -3.3621666 -0.5925405 0.6507008 -2.300056 -0.24535514 -4.6637115 -3.6820953 0.7789136 -4.730203 -0.46039653 5.402123 0.76621217 -6.9628935 3.3972633 5.0677676 4.8699102 5.599736 2.7756298 -2.7533891 -0.5244684 5.5027146 -2.5332518 -1.2815026 -10.1601 2.3692698 -3.4420624 -4.7248187 4.8200207 -4.852414 3.1521459 0.14652126 0.12543115 2.7838798 7.4113197 -0.717116 -2.2545464 4.0100656 10.979243 9.330621 -4.5207005 0.59949005 7.683569 2.91868 -4.763204 -9.271724 -5.8247814 -0.5279969 8.252164 3.100587 -1.404832 7.7559204 -3.2876246 5.286382 1.7970865 3.733754 1.2758102 6.5943713 -3.1466894 2.6879191 -7.7094803 3.0826802 3.9174814 5.738357 2.1516902	ATTO 495-2(1+) is the cationic form of 10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridine. It has a role as a fluorochrome. It is a member of aminoacridines, a monocarboxylic acid and an acridinium ion.
6922778	-2.9081397 0.9084933 1.1806188 -1.913583 -1.3786143 -4.9183693 -4.3860435 -1.2388616 -0.797515 1.2582449 6.276344 -6.302165 0.5345019 8.950322 3.592993 -1.5309379 2.5915937 0.16704538 -7.4099903 5.23606 -1.9908392 -2.6244237 0.5906663 -5.002973 -2.0484471 0.8660602 -0.6036874 7.223515 -1.516128 -2.1170266 1.2043715 -2.8882968 2.7055268 4.404585 1.1032903 3.197156 -0.3510059 3.1965404 0.94068485 0.6012028 -0.9294913 1.8664308 -1.0619258 -4.832366 1.5592684 -4.8228526 3.85072 -4.716172 1.9006828 3.0556936 4.582504 -2.398489 3.110761 4.085306 1.2183483 1.493931 -0.98844373 -2.601732 -3.2074432 -1.9479321 -2.7537444 -2.3507843 -3.2251341 4.9113846 1.252759 -3.5741909 1.3383136 -0.7477118 2.4765503 1.609429 1.8312162 0.68995124 -1.9991833 1.044895 -2.6644387 -1.8370392 -5.5415382 6.438075 3.701164 5.333131 -1.667425 -4.4929996 -1.1214507 -0.11016617 2.2246654 -0.7482311 -3.238466 -1.5073649 6.8345194 -1.2544662 -3.014327 -0.20810261 1.8304036 -0.007516235 2.2072732 1.8991973 2.5090637 0.38099727 0.2453122 -0.75399816 1.3321942 -4.828316 -4.003054 -3.3070796 -1.1076596 3.1140556 0.8338334 -7.2489033 2.2555637 2.8038275 -2.461196 -1.4425632 -5.7004952 -0.46705788 4.0601335 -1.0753111 2.5731554 -0.14385438 1.0321641 1.9194834 5.139448 -0.3340873 -1.9735289 -0.20727827 4.2343383 -7.3941984 5.0758286 3.514969 -3.357259 1.637649 3.218854 -0.062026232 -6.069698 1.7824024 6.09393 3.1672447 0.17671871 0.006990373 5.5358105 4.030324 -4.1894474 -0.6164347 -2.7451646 2.0545022 6.357794 -7.38058 -1.2342923 0.79019684 -2.8729742 3.2125986 3.8247616 -0.9072827 -8.979578 1.3794706 -1.7251302 3.7190855 5.0527115 0.9947252 4.1079826 -4.3240275 -7.281124 1.1170983 -1.4022461 -2.6443608 6.9689875 -4.0866833 5.2648363 5.5094247 -3.2322602 0.28425744 2.912904 2.268559 2.742992 -0.17640054 2.3120785 -2.0298944 4.1965246 3.7892787 -3.6766596 -2.304025 4.276363 0.22882673 -3.850971 -1.6825509 4.118777 -2.1822155 -4.720175 3.304463 0.9528046 2.9525783 1.8554668 0.44615453 1.3568223 -1.0629846 -2.9621303 0.3901134 1.2723293 -1.4532645 1.3348957 -1.3427951 -0.3035125 -1.4449412 2.5544658 3.1578488 -0.49937394 -0.90241086 -1.419347 1.0084667 2.38595 3.0007885 -2.7218127 2.1817114 0.33253163 -2.2213764 3.288599 -0.41466507 -2.4931521 2.593492 1.5698254 -0.13125235 3.2735064 -3.8414795 -4.3709145 1.8994365 -6.031882 -1.6398283 5.055988 -0.39762586 -1.6936585 -2.6732094 1.6040998 6.064445 -1.9621284 -3.767456 0.5822122 1.5394044 0.91360307 -0.44236884 -0.33839157 0.3241544 1.0707086 -1.4716179 -1.0083104 -1.6194898 1.817136 -1.5195949 2.5002148 0.25423223 -1.7976362 0.25607562 0.22983757 2.583852 3.6668527 -0.011445001 -2.1742203 -0.9851814 1.4469286 -3.6922278 0.57667816 -3.8878334 -0.3953151 -4.466412 -2.3265502 2.3349884 -2.4305637 1.028431 -2.1622877 0.25210208 0.72276336 1.6415117 -0.106515124 -2.488855 3.4381552 5.6736107 6.4137335 -1.4741604 3.2422886 2.371412 1.4542787 -1.0778763 -6.827246 -3.3766546 -6.439943 2.9114835 6.069391 -1.9770255 4.5418463 -0.33951163 3.9027593 -1.2820884 3.7204347 1.5814286 5.8375397 -3.042855 1.540151 -2.9849925 -1.5727394 -0.90542424 2.6837993 5.6340756	3,4,5-trimethoxydihydrocinnamate is a monocarboxylic acid anion that is the conjugate base of 3,4,5-trimethoxydihydrocinnamic acid, formed by proton loss from the carboxy group. It derives from a propionate. It is a conjugate base of a 3,4,5-trimethoxydihydrocinnamic acid.
45266767	8.843956 20.466097 7.234117 -8.284734 4.3948927 -25.064678 -4.543067 15.766125 4.007629 14.702118 18.775482 -12.952187 -0.7224919 7.0747495 5.627956 -11.841224 5.8386617 -0.5318037 -30.814615 12.89547 -21.657804 -18.986057 -19.402334 -17.059013 -17.619867 8.443852 5.373307 18.466606 -8.465612 -16.320328 -3.0622826 -4.674457 1.9143324 15.726801 20.526485 9.038822 4.2360644 19.563854 0.1534369 7.730652 -14.165424 -1.5683408 -3.134205 -7.296001 -17.453213 2.7409668 8.911355 -1.2962717 -5.899986 6.303849 24.516771 -0.62540984 14.827566 11.953821 19.21582 -5.2648377 3.1028159 -2.420878 -9.697371 -11.809296 6.582786 -12.045831 7.502604 13.024924 -3.5567718 -0.12207094 8.8709345 1.8256944 6.012949 -0.79996896 2.3199768 8.273599 -19.992115 5.4875712 -3.3005135 2.1554446 -19.567558 7.1456003 6.005946 6.2701783 -8.423102 -12.497778 -1.5107304 7.8142724 3.356755 -2.8432927 10.696256 9.621156 14.728688 -8.590138 -4.680315 0.0070325285 6.5553136 3.4723854 -9.727452 0.9789668 14.929669 -2.1926856 4.016087 2.8934593 10.625686 7.419083 -11.173799 -2.5899756 -4.7286286 -3.8615391 0.26813763 -3.4358797 8.569833 21.929735 -18.552263 -5.383269 -13.625832 -2.7398171 15.183165 1.1125067 -3.230094 0.016824722 14.512017 13.22447 21.126194 -4.5183167 -23.500023 -1.1926242 12.821345 -24.931044 29.166565 17.609768 -2.5794423 20.961267 13.785307 -1.3879384 -17.67237 17.87898 24.36068 2.2454975 8.690479 -1.5945419 28.020338 15.235786 0.47190565 -6.277695 4.418473 18.001396 27.733267 -23.626043 -3.9501278 26.99384 -20.807516 2.1688116 14.176114 1.4732552 -23.674875 -0.07472575 -4.6525006 4.821886 17.592236 20.218239 22.895018 -10.590073 -15.806216 4.4530263 -19.245695 -11.559776 9.697453 -13.6448555 26.388926 12.701509 -19.271215 -0.2645598 5.891092 12.366609 11.517239 -6.5902715 2.258469 -6.7604637 24.089355 10.268747 2.1953163 -6.1162186 3.2305899 -0.32057402 -8.071542 -2.8744197 11.360703 -0.26330942 -4.688266 -2.7443802 3.6919603 0.7270371 16.076403 14.295423 3.0240915 -3.1466286 -8.686186 6.067692 4.539983 -2.8970673 -2.6762314 -2.4624386 -10.433691 -10.751448 11.563661 17.96349 2.8092194 3.3282597 3.975032 -3.34804 14.324205 13.18549 2.278561 2.9282973 0.9353679 2.6207108 1.2981069 9.380327 -4.9383197 4.7323823 13.612365 0.43598592 -2.2863116 -6.438139 -10.269378 7.7150598 -18.214794 -10.1516485 -3.7482965 -0.39167917 -0.7532744 -2.1306763 -0.6994767 13.349808 -5.970514 -7.4627695 2.9414172 1.2697653 19.664 -6.4256725 -2.7133408 -5.242982 8.554047 -0.17684087 -2.1960504 -8.070872 13.0367775 -1.6083783 2.4325573 -4.604171 -4.3755894 0.057690322 16.227692 8.4842005 5.2650385 0.15365109 -2.2874367 7.5480733 7.326212 -18.986752 -5.495198 -6.0676613 0.633219 -9.576582 -2.6545856 -4.379057 6.113521 -3.2703953 6.771045 3.9656358 11.432819 -7.2736197 -1.5264747 7.858909 16.344234 1.6422458 22.0156 5.695539 0.6446877 -12.808082 -0.272639 2.3042758 1.1281996 -5.587954 -9.999218 0.06933847 14.335595 -7.528644 0.020303354 -8.099953 8.323004 -4.4721894 19.338648 0.9661376 14.69262 -6.6401887 4.5721607 -16.241106 -3.6205432 9.573881 7.48715 7.9093766	Cis-3,4-didehydroadipoyl-CoA(5-) is pentaanion of cis-3,4-didehydroadipoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a cis-3,4-didehydroadipoyl-CoA.
440915	7.054976 7.3470874 0.86201376 -3.2690685 -7.091927 -5.76998 -3.8006506 -3.0432048 1.6889759 6.4471745 6.571902 -5.3176565 -1.5932608 7.806407 -0.13855566 1.0410188 14.698836 -0.518451 -8.035901 5.624037 -2.4308002 -9.327972 -9.443908 -0.52809465 -7.3284206 0.6817185 -0.3940815 11.057985 -1.2343063 -3.2431698 1.8743026 0.14074282 -0.6718231 6.6140223 10.29458 -1.60003 -1.8208718 6.2779536 -2.2958636 1.5362682 -7.6927676 3.188853 13.138142 -3.255725 -2.1325765 -1.3690753 -0.67429096 -0.23798665 -5.935052 1.4472642 7.7091103 -4.346247 0.4967252 2.5775928 1.5230006 11.610675 -2.0156035 9.728614 -0.91094226 -1.0079983 8.032983 -7.6810865 -4.000582 15.292988 -3.4946296 -2.0063338 2.996039 3.5525594 3.1099858 -2.1830335 -3.0076253 2.2528067 -7.536928 -2.9857597 4.17591 -3.8316793 -0.13442013 11.539888 3.6331785 6.482222 -4.485598 -4.10178 -1.655074 9.889207 3.105098 -7.06846 1.7946488 -2.0568175 11.460349 -2.983814 4.557369 -0.49288625 -6.360729 4.083749 -4.729864 5.0101814 0.02601124 1.4539157 -7.076118 -0.96248734 5.5564747 -8.416966 -8.576833 0.57215476 4.775634 5.2961726 -5.553302 -6.9675407 -3.8102796 9.448499 -4.5446763 5.0424256 4.5089417 -0.66984904 9.466624 -5.826551 -1.5419124 -2.7815902 6.190257 6.958707 0.22416072 3.6728652 -6.408655 -2.89778 8.037854 -8.856573 8.158973 3.3241906 -1.587863 7.1263356 -1.7519971 1.514133 -11.833394 2.9037347 12.934814 4.170885 4.6299095 3.0905724 13.220443 5.574153 -3.853317 -0.7649026 3.1022143 4.177848 2.5425205 -8.464714 -9.155304 7.0541725 -2.378511 0.09882793 -5.4948974 0.85082966 -6.0613427 3.1471224 5.3063154 1.4470255 6.343474 5.871698 6.530328 -3.0191994 -5.9796352 0.87538207 -5.176858 -2.7041557 -10.513389 -1.1977429 14.5377655 2.7405674 -5.6619864 -3.7118897 -0.26169342 5.3995953 2.5116396 -1.9785447 -3.1166751 -1.7344912 2.5630853 6.0447893 -3.30069 3.159144 -4.811866 1.890545 -9.169597 1.3145268 5.777992 -0.084515 -5.323102 1.4906368 2.8587046 0.56113386 9.775427 5.6927986 5.010703 -6.099661 1.3655005 2.1388311 10.539718 -1.1243781 3.2991788 3.1809926 0.7823364 2.712636 4.7883487 10.156375 3.6955488 0.893471 6.970664 -0.26598874 4.0661974 7.0233736 1.9654751 -1.5432274 -4.97206 -8.454385 6.0520177 0.79605365 -1.6958629 -5.8208756 4.6667247 5.4612236 4.3145323 -2.9521806 -4.425603 1.0317818 -2.962341 -8.488403 -3.832646 2.5197053 0.5293075 6.700076 -0.64254385 0.24294794 2.4053397 -2.2318778 1.3135927 4.7508755 2.2337034 0.33126312 -5.05419 -9.438259 -2.8793178 -1.8029071 -7.634139 2.2535162 -5.450961 -5.518172 -1.7801365 4.5919957 -4.0213747 -4.6205354 4.3151007 1.8414185 -3.465317 2.5771215 2.3436992 7.402118 4.9584084 -5.254877 2.5606418 -0.91048956 -9.0870285 -1.5284894 -3.5547671 -0.6002313 -4.511275 -6.2876177 3.9743035 -1.6111372 4.9669437 -4.771984 -0.45855474 1.63503 -2.7207038 11.033714 5.0714803 1.0068364 -3.7058887 2.7103627 -5.078575 -4.2324176 -11.295037 -3.8866274 -2.9813223 -0.5349027 -0.63541615 -6.2509036 -9.832687 -0.5564283 8.151002 3.1675541 6.9079347 -4.896737 13.765809 5.0768776 -3.8958046 -12.526283 2.02405 -5.4619823 5.52544 7.9877687	Gibberellin A44 diacid is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A44 (2-) (diacid form).
122198196	-3.2215583 2.2647617 -1.1788814 0.14726567 2.2957635 -7.30458 -3.101263 1.6576099 -0.8476544 0.7183258 3.2758846 -3.8908813 0.6178622 5.4279375 4.743011 -1.8231828 0.3384844 0.38326424 -7.482566 4.7620945 -5.100045 -1.9167126 0.36854595 -4.0897923 -0.1419039 -1.6631224 -1.6466981 4.2445707 -4.4508886 -1.4087217 -2.2953165 -0.37751266 1.9951124 3.0651896 -0.061542302 3.492591 0.2144296 2.9727578 -0.6702456 -0.45805004 -0.38955125 1.8822073 1.3111223 -0.8234498 -1.1293068 -2.0431855 5.922087 -2.512666 -0.772971 4.025313 3.3134458 1.3336589 3.9757655 2.2691967 -1.5952171 0.13981292 -4.6104283 -2.0522294 -3.2325685 -0.84761924 -0.992199 0.10539324 -1.1895062 0.15321718 -3.205758 1.2419686 -1.0351385 -0.010463804 0.68199295 0.9201457 1.2765801 1.183751 0.5668563 0.2961201 -2.1038206 -1.7407919 -5.177144 5.232457 4.3851304 6.276046 3.1433663 -1.8594484 0.6752987 0.3972532 -1.689204 -0.69635737 -0.5602539 -0.10186536 4.258536 -1.1830311 -1.4011099 -3.4328926 -2.3217838 1.4331214 1.3452199 0.45367876 2.505971 -1.6015757 -4.1912675 0.9324116 -4.6266947 -1.2939138 -4.515207 -0.42155132 3.1246355 0.32814685 0.19557807 -4.856952 0.92416155 1.7399938 -4.292326 -2.7985923 -0.9638634 -1.6800431 4.7425313 -2.0515487 3.1515517 1.1671914 0.3289196 5.774333 2.6258042 -0.55732965 -4.9682946 -3.3719614 6.095647 -4.0043807 4.7901077 2.2124355 0.13216041 1.7521613 3.4456651 -0.9285678 -3.576152 1.8397961 4.3079305 2.5818787 0.660123 -4.781425 0.82729083 4.740544 -3.5994747 -0.07741089 0.081073605 1.788865 8.4399 -2.2591124 -1.6967024 1.3270562 -3.1502469 1.6457865 6.2148705 -2.5926733 -5.2114067 -0.96183157 -0.6230469 0.69929326 3.1952808 -1.1513947 1.7258712 -4.0133514 -0.010010934 0.65407264 -3.3288279 -0.14792563 3.6337748 -3.2035441 5.325514 1.4145851 -2.4193141 -2.5226078 1.048001 0.06845831 3.9234812 -1.577137 1.8800349 -1.2583009 3.1900358 1.3902974 -2.1225626 -0.19140369 3.886019 2.0147002 -3.2774813 -0.6720088 3.7936285 0.10973346 -3.6119275 1.7248273 -0.65511703 -0.06961565 6.7384915 0.09000167 1.2207677 0.6514394 -3.1913414 -1.8883168 4.2491226 -0.3824477 -1.8895099 -2.0331678 -0.022716194 -8.22482 3.972044 2.126957 0.63053674 2.841796 -0.4896263 -0.109198645 3.990221 4.3606243 -2.7455523 4.080794 -0.2449643 0.47545242 4.607599 1.4158237 -1.2061877 1.1819433 -2.23507 -2.5512984 -0.1422948 -5.069721 -5.2692924 -1.8274537 -3.7609863 -1.4253315 2.744845 0.07366891 3.075026 -1.2592272 0.58487505 6.8853316 2.21456 -0.915224 -2.1793504 -0.7258954 0.87607676 1.006256 -1.3304844 -0.79068977 1.2155575 -3.5488498 -1.76386 -0.12014124 -1.0473163 -1.4205636 3.9501724 -1.0611508 -2.8290155 1.305258 0.41373432 4.117907 2.5781753 -0.43520057 -4.9636493 0.19590442 2.014948 -4.765612 0.92632526 -2.858505 -0.6009157 -1.7095325 -2.1393576 2.1983898 -4.911151 -2.0481098 -0.76086503 1.452498 0.12780347 3.4329264 1.6381426 -2.050992 -0.3065107 7.430091 8.321395 -2.2010002 3.2036 1.6488863 2.002462 -2.2421105 -4.797495 -5.5700617 -4.0389967 5.8866796 4.5105557 -4.753274 3.4301293 -1.0566181 5.6512117 -0.058595404 3.224474 -0.64123535 5.9536138 -2.2323768 1.0067801 -1.8146827 -0.5419542 -0.55523676 3.2345126 2.173255	6-hydroxyindole sulfate is a member of the class of indoles that is 6-hydroxyindole in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a member of indoles. It is a conjugate acid of a 6-hydroxyindole sulfate(1-).
53239756	-5.5894732 9.937215 3.9468281 -0.92736113 0.3025551 -29.555315 4.0321593 -2.6263723 18.315714 6.240504 -1.6332338 -6.5017457 -16.566317 13.130759 8.611409 -1.858219 9.704537 -13.710155 -37.863895 16.605206 -9.808054 -25.036541 -15.901562 -5.6501527 -14.058859 4.1484513 2.1102266 9.589224 3.672887 -9.732398 4.3307414 -2.4550915 3.4591599 13.372795 27.424715 -0.68483466 -7.8344207 15.198951 1.8097624 -0.0667957 -16.761309 6.2719407 -3.624142 0.35327578 -3.9788742 -1.9021366 -1.9751128 9.241135 -0.061482094 32.53065 10.445527 -4.978479 15.810454 -0.18692502 24.71722 1.9859662 -7.146214 15.981122 -5.8982387 -1.2843966 6.4959273 -10.529559 1.3637336 8.844522 -9.662696 0.1953319 6.9034486 7.99747 -0.92198193 -12.529652 0.34417745 6.068705 -18.355976 7.276402 0.3619728 -10.897749 -27.285799 16.981483 0.0013754368 5.204539 -17.225182 -9.822318 -7.749322 5.435564 8.595133 -4.3407774 12.595525 1.5572308 11.279474 -5.3877287 -3.6641648 -0.3206076 -1.1249565 4.926683 -3.7530212 -6.1144304 12.138323 4.8670907 2.946624 -6.8425384 15.333879 -3.855689 -19.789913 -0.13836479 16.415064 7.1772494 -2.6718738 0.6167534 0.8428525 7.467666 -12.541372 9.865905 5.7950478 -2.635144 21.873938 -15.202463 -4.60947 8.695805 15.652113 10.88591 13.3063755 5.415211 -15.054158 -6.1489806 9.715409 -30.451319 26.199385 11.221259 -21.026295 11.992653 -0.8177426 5.585091 -20.2736 25.829803 32.22803 6.9030857 7.1037474 -5.972638 22.418365 21.910006 -12.18029 -0.9856698 4.08588 5.1356115 30.860044 -9.017371 -11.980798 23.802616 -20.087322 2.293344 12.374345 6.5218873 -14.2295065 6.976714 -0.7436373 6.7002954 27.777992 13.037726 28.73979 -8.561648 -27.32656 3.419937 -12.00478 0.19593641 7.936239 -3.1250894 41.516136 12.967859 -17.399038 -1.3715261 13.476527 18.98746 10.124722 -0.9956367 -5.1559763 0.63828605 16.66727 18.575018 -4.703027 -2.841141 -17.405785 2.8835468 -15.41132 -0.17448246 0.18899919 -7.185942 2.7575755 -10.82533 5.152698 -1.4339793 9.390947 8.413958 4.706791 10.160588 3.3329344 8.677136 2.5960307 1.0521061 3.6898265 3.3742628 2.0698366 -1.6395831 8.509207 21.29028 7.470896 -0.24897033 -3.996463 1.7947081 -0.39898634 11.149395 3.198848 -4.5685477 -11.605088 -6.127396 -8.455428 12.795775 -1.0154569 1.223544 4.9446445 -8.728497 -3.2341545 -2.2653208 0.05044417 13.57845 -6.0920506 -14.892547 -14.734383 4.279106 7.5907035 6.4659514 0.41485685 3.964519 4.551332 2.3545935 -4.620367 1.6837724 15.372816 -1.5780867 -20.940168 -10.118562 -5.868806 -1.6094854 -2.547773 -3.018902 12.952943 4.206061 3.7542121 -10.679819 -3.435996 -6.397308 5.8039713 4.962071 -10.374659 11.393978 9.745341 13.289765 0.66433626 -21.289692 -8.689002 8.157077 -12.703465 -6.8424625 2.0471945 -2.0434778 2.5936167 -4.2401032 10.185067 7.7766776 15.58551 -2.0446813 1.7214615 -2.0333872 1.6557524 1.1189692 21.766342 18.94931 -3.1394687 -9.405546 10.38987 10.037513 -1.10519 -4.9465427 4.407345 2.535508 13.470227 -12.9242115 -9.894764 -7.4129558 18.827824 5.5009284 5.6123962 -9.992146 25.823915 -3.9483762 4.400202 -22.619368 -3.9817498 -6.8940725 10.904999 4.8632216	Alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)-beta-D-GlcpNAc is an amino tetrasaccharide consisting of three alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by two (1->2)- and one (1->3)-linkages, respectively. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
5282379	6.343146 4.898905 -0.3661703 -5.828511 -6.033814 -3.793765 -7.216715 0.6341066 -5.4696016 6.9329786 13.878617 -6.827358 6.042466 7.9178066 4.360833 -4.926943 8.5900135 -1.1143558 -9.112513 3.3189838 -0.7993852 -6.789884 -3.696443 -6.420168 -7.065987 1.0839523 6.060976 15.683384 -2.6924844 -8.568626 -0.8932924 1.3102672 -1.3466501 4.753475 11.400455 4.192339 3.1609786 1.0237374 1.409695 1.7059319 0.014977559 1.4277189 5.0399323 -4.8678694 -0.7328214 3.4171553 0.33715487 -3.0295672 -0.6783338 -1.1366997 7.1359653 -1.1006451 -0.7409862 3.0046625 -0.05515932 3.0073173 -2.3825474 3.5326564 0.7586269 -2.2304735 4.6313705 -1.3723763 -2.2329893 7.562692 -3.1632714 2.4364574 2.3028297 3.3078947 3.7743473 -6.60917 5.4196405 0.639997 -9.795801 -2.927811 -1.9359919 -3.151048 -6.7877083 8.425525 6.3531775 5.6775885 -4.010069 -1.9359914 -1.0599351 8.839975 1.5136116 -3.0846868 -6.2357345 -5.3258724 8.628154 -3.4563217 0.57367367 -1.1054215 3.4368777 3.5156794 -1.4848318 3.0642729 0.5634915 -0.6468204 -4.7615786 0.23839562 4.377455 -8.672398 -5.0214524 -1.0728079 -0.5615458 4.5116396 -3.5473733 -3.8664584 1.2986501 3.1730642 -2.8753502 3.2405314 -7.795622 -7.279454 2.5471675 -5.041888 -2.91886 4.92074 3.861149 9.9019985 4.7058964 -0.35520488 6.1461287 -1.0266603 5.723336 -10.742765 8.211152 3.80119 -2.5423548 6.0173807 1.1169577 -0.8754004 -10.705255 3.264663 6.32174 0.3773487 0.15645024 -0.8979737 12.244526 8.948537 -1.3853587 0.6468892 -0.082171515 4.8389564 3.956373 -14.77672 -7.4074697 5.463594 -2.4271235 -3.2226188 -6.3623824 -1.7025765 -8.137734 4.221476 5.6228113 -4.79695 -1.0149394 5.392761 8.284295 -5.9799056 -5.8566003 5.4548216 -0.5300419 -4.527909 0.13297015 1.0727609 3.787777 8.953355 -4.675152 -1.2243485 -0.034162074 9.039137 -0.6838641 4.69017 -4.3472996 -0.18330434 3.8706486 5.0955467 -2.0853984 -0.17569 1.8510976 -1.2003865 -9.074583 -1.115578 1.0639706 -0.20075285 -8.89809 2.272844 -2.8060725 0.17297432 5.719111 6.2942505 5.598901 -4.041867 5.0807285 3.4770327 9.098837 -4.7536697 4.3362684 3.2475574 3.6635895 2.6588757 1.312617 4.80391 -2.205961 -0.84743893 4.914401 -4.7954197 5.025551 -0.8547944 -0.8382194 3.257418 3.4191494 -2.6825511 6.471047 -2.6049073 1.4003768 -4.968284 1.4740014 2.2325962 3.430055 3.521989 -7.425952 0.8302149 -4.179632 2.3755727 -0.11177954 1.8991933 0.87890446 4.059661 0.18163663 4.173577 0.8641829 -4.960389 1.0710038 -2.5620904 -1.6656623 -4.5097585 -4.6334605 -8.375479 -3.612964 0.55404943 -2.9612226 -1.2392781 -3.2389607 2.6673925 -1.2317266 3.1011076 -4.6500735 1.6258117 2.3148813 2.67139 0.42154822 0.59657156 -0.38258344 -0.8560962 5.6314187 -0.52835953 -0.33948028 -4.8454885 -2.6814153 -3.3921573 -6.7074957 -0.6032572 -5.666509 3.8039873 6.060909 1.187451 4.109799 -1.6419258 -1.9303931 -2.9111955 1.5810475 6.842922 -2.751108 1.1227968 -1.0164233 5.429733 0.24157113 -2.708774 -11.041989 6.5245605 -1.7777263 0.37563053 0.48798072 -0.120048866 -2.6432903 1.0202442 4.6285186 6.1417437 4.160234 1.4972737 2.820359 1.7585068 -3.4592633 -6.1674857 0.426917 1.768889 2.1902964 3.7765772	Isotretinoin is a retinoic acid that is all-trans-retinoic acid in which the double bond which is alpha,beta- to the carboxy group is isomerised to Z configuration. A synthetic retinoid, it is used for the treatment of severe cases of acne and other skin diseases. It has a role as a keratolytic drug, an antineoplastic agent and a teratogenic agent.
25201808	-2.7274575 3.1841013 -1.568072 -3.2306454 -0.14048688 -8.5729065 -7.115957 2.611871 -0.69476193 1.7918613 7.8139477 -9.138198 0.06801509 11.619535 7.076489 -1.4713452 5.2169175 0.1299556 -11.869364 5.0166693 -3.836947 -6.1195173 0.37398088 -6.015883 1.1835984 -0.59598166 -1.5167518 7.79397 -2.9659746 -3.1729894 -0.34264854 -0.4369569 4.715868 3.3388946 0.9413232 4.378369 -0.20205882 2.3282616 0.9425058 -1.3793086 -0.7633499 1.7687893 -0.9592964 -7.7938075 4.239077 -3.2944596 8.421662 -4.9383254 1.1734767 6.297925 6.816283 -1.1132736 3.420009 4.7157745 -1.5504628 1.9521656 -6.382309 -5.832735 -4.0239234 -0.68293774 -3.0611718 -2.4689202 -3.4224503 0.5510358 -0.6390638 -0.55775803 1.8780228 2.6104083 -1.374177 5.024087 3.0135314 -1.153648 -0.18933393 0.9321597 -3.174584 -4.7451015 -7.4796104 10.998361 8.789712 8.211877 1.3771013 -5.501096 0.12656605 -0.33680043 1.3967805 -0.73428214 -0.98391926 -2.4378374 10.207302 -4.531773 -2.4431548 -6.7893243 -0.8140592 -1.0680431 2.3641677 1.2103684 2.2607872 0.38107872 -4.487039 0.88892114 -1.8710545 -8.703241 -7.53575 -2.7139575 5.9553347 1.437405 0.3787197 -6.1897664 2.9917996 -1.3379003 -4.5877132 -1.5016589 -3.0053682 -0.8853834 8.612221 -4.2456975 1.3657813 -2.0651786 2.9311187 7.620701 5.3345323 -0.7046651 -4.864604 -2.2140372 8.241502 -7.1108704 5.202638 6.0675116 -4.243579 1.619159 3.1047325 1.5137771 -7.419889 0.6875278 10.674607 6.34349 -1.4041464 -5.019915 3.178374 8.566626 -3.6052592 -2.2908032 -3.3827198 5.1134834 10.116674 -7.1521335 -1.2539059 0.3685335 -5.8780923 0.6783736 9.399422 -3.1121364 -14.608536 2.5193532 -3.5344017 2.4298708 6.3369617 0.6395823 -0.11683251 -8.480205 -3.0473309 0.3317759 -1.6799818 -3.1971102 10.688698 -3.7255695 10.433418 4.3850193 -2.8233664 -4.316185 0.40013826 1.6729648 6.6689873 -3.1548002 1.827916 -1.9514111 4.386416 1.7743402 -3.5308914 3.1080387 4.8593264 -2.0108807 -9.389506 -4.237687 2.9578693 -2.4414425 -6.029502 4.3536825 -0.5568898 1.4386096 4.5436964 -2.093617 1.1109724 1.36915 -7.4626966 -2.00712 4.4789786 -2.9379158 -2.3627944 -2.1359396 1.4385859 -8.619442 1.8859308 3.7715373 -0.75043064 0.59830064 -1.4424487 -1.9157662 5.348061 2.6613986 -2.505434 6.877838 0.5861956 -0.4803294 5.059189 0.7281448 -0.79522246 4.955893 -1.3835056 -3.6320162 2.2683487 -9.010139 -6.1104693 -2.5618043 -5.5820527 -1.0526855 9.471448 -3.85836 2.0846095 -6.352938 3.0295405 9.757878 3.237911 -2.6671703 -4.338293 -0.9959857 -3.537639 1.3974627 1.6090316 -2.6521327 0.74047554 -6.691869 -5.9361334 0.47210664 1.9158721 -2.8393388 4.322983 0.22934228 -2.9059775 1.5245126 1.0988481 5.366862 4.3075237 0.048658572 -4.224719 -1.0679927 2.5391533 -5.506635 1.8172612 -7.464255 -0.55759156 -6.1629944 -4.972958 6.279497 -8.1402855 0.047125652 -2.312116 0.8799786 -0.4053656 5.599262 3.7253528 -2.7690177 0.40977192 10.796163 10.793227 -2.0880187 5.230501 5.165687 2.278957 -0.86002827 -9.257055 -7.190847 -5.6010976 7.710918 6.0109086 -5.9028897 3.5236442 -0.08636166 8.036581 2.0940804 0.47960132 1.9911436 7.6205072 -2.5565512 3.146816 -4.7971888 2.257408 -1.599038 2.1107357 5.751352	Pratensein(1-) is a phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of pratensein. It is a conjugate base of a pratensein.
10184653	0.26896375 8.278461 -4.150021 -6.780568 3.9681287 -8.333041 -12.801254 5.5570617 -4.521539 4.8091803 12.899834 -8.689987 0.48232397 10.192124 6.907021 -1.561701 7.014438 -1.1487025 -17.11503 10.131641 -10.236844 -5.434304 -4.041309 -10.316038 -3.7989419 0.9314379 0.9576079 12.486599 0.056847066 -8.292299 2.9069843 0.28768754 3.5586014 9.572718 7.0181866 6.1268106 3.3657026 9.601061 1.7701447 -3.4540763 -5.557479 0.854739 1.6818435 -6.276937 -0.7493765 -4.06886 9.256784 -8.399242 -0.207163 7.5938387 8.648949 -1.2051599 8.836007 4.7214985 0.8011984 0.8967773 -1.7991209 -0.92498326 -7.2898684 -3.1446147 -0.27508587 0.84989595 -0.08151339 7.1732693 -3.8389816 1.8097674 1.9983993 1.0543377 0.4658105 0.50552726 0.2896255 1.6960688 -4.55054 0.8778107 -4.9517856 0.1552217 -6.057928 11.720927 13.361183 10.22967 -1.3277642 -4.923184 0.7082511 4.7995124 2.063066 -2.96625 -0.681194 -2.0189257 14.1628685 -6.3035636 -4.4430895 -7.6945376 -1.5499992 1.3165228 -0.41619006 1.9624391 -1.002252 -2.6926017 -5.932207 2.5948744 1.0581857 -8.24186 -7.9903865 -2.8253624 3.799776 3.5370593 -0.73549867 -6.8858128 0.25059932 6.3552947 -9.901844 -1.9951789 -6.368643 -5.7425885 9.589986 -7.7240267 -0.1923775 7.9184194 3.0220478 10.894955 9.440348 -4.558374 -6.5865564 -1.7508557 13.947905 -13.168775 15.308909 8.996983 -4.504989 5.084083 7.6410794 -1.9041454 -15.8616905 9.066906 12.993076 4.8981013 -0.6357528 -8.276347 6.9346423 9.347636 -1.773947 -1.9879541 1.1684796 6.1490693 8.2967825 -12.455937 -4.8895288 7.6570544 -12.413458 0.49973086 8.352752 -4.6583695 -12.224591 3.547598 -1.1798698 -3.83021 6.698472 1.7212781 5.1392016 -10.574842 -4.970626 -1.9927423 -10.317492 -3.4039698 5.8918858 -6.833431 14.61294 8.190987 -3.6169827 -2.1032443 -1.8321766 -1.7964674 10.779665 -3.0121737 6.276637 -5.722915 4.4244547 -0.39906436 -8.089371 1.7828192 7.6553736 0.7819407 -5.3301053 -1.0915096 9.340057 0.46291393 -7.967327 3.2618988 -3.1582742 0.5910947 14.983023 -1.7427495 -0.37012348 -2.352855 -3.341143 -2.924975 2.750336 -3.1332903 0.54704607 -0.1386069 6.9351683 -7.5410476 4.8041954 3.0364673 0.12513845 3.3143399 -1.7388211 -2.454846 5.948324 3.3403864 -5.1616197 9.798765 6.084396 3.06706 9.669764 4.781384 -1.1562753 0.9622967 -6.4189215 -1.3585024 5.949518 -10.900725 -12.160202 -3.0097384 -7.2489095 0.46053162 7.7524233 -6.0137043 2.570349 -3.3759809 0.07986086 10.918208 3.1861727 -5.418959 -2.0529647 4.5125155 -0.42481884 1.6995218 -0.8097593 -0.49934146 2.2273889 -7.9867344 -3.8380501 1.7251889 -1.5443987 0.32939205 6.1570015 1.3364388 -8.290162 1.7479696 5.323113 6.4837294 10.371351 -0.15791866 -8.277085 -0.8283386 8.437494 -8.796772 1.8704339 -9.900369 -2.3964717 -2.954387 -5.6430135 6.009219 -10.862743 -0.20106874 -1.9335473 1.3730246 4.0447164 6.620609 1.3575484 -2.8812723 3.4952464 10.653982 17.400776 -8.51582 2.1964893 5.288082 0.9420365 -2.102018 -13.908078 -6.916092 -4.622347 9.721207 4.221379 -3.8053856 3.6447072 -5.6683984 6.281833 -2.3024852 3.723763 0.43472022 9.969911 -5.171941 4.218143 -10.041426 2.1050792 4.829666 0.34918135 4.321472	Afatinib is a quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a 4-dimethylamino-trans-but-2-enamido group at the 6-position, and an (S)-tetrahydrofuran-3-yloxy group at the 7-position. Used (as its dimaleate salt) for the first-line treatment of patients with metastatic non-small cell lung cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinazolines, a member of furans, an organofluorine compound, an enamide, an aromatic ether, a tertiary amino compound, a member of monochlorobenzenes and a secondary carboxamide.
56927753	-4.400098 11.461738 4.502319 -3.3759096 -3.8749275 -26.782354 2.4836588 -0.7121464 13.421598 6.1879644 2.2261622 -7.124026 -10.75977 4.931219 4.4815016 -0.94042087 7.729954 -10.743713 -30.794867 15.751745 -8.3856125 -24.71791 -15.98542 -8.152366 -9.748715 4.2030463 6.848529 10.017298 1.7125597 -10.992349 4.5365753 -6.87953 2.4660425 13.375702 20.471651 3.5382032 -7.210526 14.49335 1.6044911 1.621573 -14.677902 8.3183775 1.4615848 -0.08930278 -6.2493863 0.07407327 -1.1941559 10.355162 -6.0010624 26.215118 12.594499 -3.2677963 13.15209 5.2284303 18.412619 2.077527 -2.420367 17.00535 -4.1352615 -4.1039724 9.705499 -11.212609 4.4099054 12.027094 -10.4740715 -0.3284247 10.240304 4.818776 -0.30158257 -8.82525 1.8969436 6.783438 -17.322319 3.5673501 -0.3508125 -6.8592324 -21.076328 13.80108 1.670171 4.97017 -15.194669 -11.78238 -6.959423 5.635913 9.140216 -7.0616083 11.433352 4.55109 13.702843 -2.2515743 -1.3785623 -1.184134 -0.28816667 8.269245 -2.9077816 0.8155131 12.370337 2.2452886 -3.688426 -5.929558 14.359794 -2.301598 -19.532055 -4.3167753 10.892308 2.3410656 -6.092967 3.4489298 1.5216161 9.645271 -10.440762 4.6072454 1.6134505 -1.7841194 20.028374 -12.689319 -6.2008343 9.35569 13.88191 11.069155 9.190821 4.808149 -15.441914 -5.459901 11.240901 -22.745186 20.808174 15.440242 -15.638178 11.888595 0.62603384 10.04891 -22.099943 21.790142 29.44109 2.2324011 4.1005673 -3.7281158 27.77735 17.354237 -8.849413 -1.7136602 3.2937899 8.509381 28.286985 -16.203074 -10.09271 21.829592 -14.306556 1.701582 6.8685513 7.2319536 -16.768686 6.5182 4.4429383 6.5170603 25.544666 14.704695 26.206545 -7.166344 -24.946724 -1.15588 -13.438518 -1.9768246 5.500587 -4.735781 35.92964 9.601387 -16.764275 1.2468169 9.787779 14.786118 13.251567 -3.3445907 -5.563013 1.4877968 24.32365 22.010183 -6.262166 -4.054319 -12.502045 -0.113326915 -15.656942 4.443002 3.2960584 -1.6816318 1.4899874 -7.6771617 6.9058905 0.38525715 12.181685 8.655897 5.637899 5.1966276 2.812039 10.251909 7.280018 3.1063457 4.3930006 1.7066177 -0.9435902 0.0077595543 7.9640307 16.782337 7.3724136 -1.7978607 1.0551438 -1.2778039 1.4638453 9.564297 6.6213284 -2.7221482 -8.505409 -2.7417061 -3.4149103 11.183441 -5.7956777 -1.8505653 9.326351 -5.5307665 -0.7445675 2.185338 -4.197355 15.227934 -10.550423 -10.609281 -12.185983 8.499218 1.4807414 9.443361 0.9402073 4.178836 1.1333144 0.45944813 0.12115318 0.055312976 11.81045 0.41583037 -19.929676 -11.882279 -1.8755966 -0.21131948 -1.8782089 -3.741835 12.001671 0.5147431 0.2408867 -7.8561506 -5.996046 -1.6595358 8.261159 5.358246 -7.4959645 9.383131 6.4022827 9.06168 2.4841142 -17.075327 -7.02201 4.7324715 -8.076656 -9.687209 2.9055898 -1.2467628 2.4013255 -4.1816087 9.999537 7.1103396 15.23312 -6.141471 2.4360604 2.1185286 -0.53317595 2.6364055 20.166454 18.827772 -4.15841 -8.97007 8.033553 8.485762 -1.9489801 -0.31767428 4.5986876 1.565222 13.690329 -11.609237 -8.429249 -2.7435791 16.043425 3.4950178 11.28945 -12.999857 26.225914 -5.39509 2.7149642 -24.732498 -4.7057066 -5.5381374 12.832899 8.026333	Beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-alpha-D-GalpNAc is a branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and an alpha-N-acetylneuraminosyl residue attached at the 6-position. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
10340706	-1.1761845 0.98527 -1.9308457 -5.370709 -3.8438537 -6.2297816 -4.2253666 4.4754405 -0.9152997 4.8128905 8.8902445 -8.539267 1.0562614 8.32439 5.943375 -5.839247 7.306607 -0.9704523 -13.42824 -0.8278453 -2.1391647 -9.879823 -2.1356838 -7.117352 -1.350604 0.22981837 1.0823733 13.652497 -3.2622313 -6.486614 -0.5030594 -2.9768682 3.772427 4.469502 5.980357 4.1057243 0.15107925 5.230755 1.7903652 -1.0180962 1.2117676 0.945883 0.8158226 -10.104829 -1.7378013 -0.83897704 3.7438717 -1.8268714 2.0689137 6.6659765 7.363399 -2.7676535 5.785655 7.269912 0.8375443 3.374849 -5.6139197 -3.3196642 -1.9627442 -3.3699791 1.5918934 -4.175988 -0.8263633 7.2138004 -3.6466997 0.9898362 4.2530546 3.061845 2.871005 0.9338666 2.3778822 -0.04525824 -8.053594 1.0570592 -2.404788 -4.5985417 -7.64515 10.118202 7.44638 4.942194 -3.0152578 -3.4591784 -1.1982429 4.2171164 3.0742831 -2.714135 -0.63131106 -3.9021654 9.416147 -2.951373 -0.96196866 -2.6945126 1.9898031 0.57179606 -0.50635 1.1004938 3.6383703 1.4254661 -2.3271477 -1.7175484 2.204293 -8.343826 -7.6766014 -2.6784275 1.6012672 5.2052145 -0.44046643 -4.786942 3.5925074 2.3328547 -5.7620273 1.6470839 -6.696054 -2.992874 5.1475844 -5.0816383 0.013287909 0.94875 4.7532024 11.896202 5.741281 1.4584548 0.19184679 -1.4578559 6.896641 -13.144919 9.751446 6.645563 -3.8383172 6.5026903 4.270344 0.06495826 -10.6765 5.239476 11.996151 3.4512353 -1.23242 -0.23510903 11.353892 10.600614 -4.5123315 -1.7354941 -2.6766562 8.057329 9.61171 -14.247967 -3.66519 3.7273088 -9.723698 -1.761315 1.2914257 -2.3626962 -15.335363 5.202718 -0.19954833 -1.7710397 5.6965976 5.273833 7.537813 -9.670806 -7.594992 3.094303 -0.26905215 -8.293437 5.8584676 -0.82319677 10.096762 9.968854 -8.188991 -2.8114452 1.9499524 9.793501 3.2770395 1.3983734 -3.1149454 -3.754152 7.138854 4.6258 -5.5061846 -1.2554989 2.5592992 -1.5726192 -11.560941 -2.3250415 4.414352 0.82812893 -10.207401 4.4995146 0.61309874 1.6360065 6.750906 5.042155 1.7730576 -0.74128413 -0.6795551 -2.1164649 8.380377 -1.0374348 0.36071557 1.6345307 -0.33165738 -4.1626725 1.9660354 7.9446797 -2.851384 -2.3457627 2.908711 -3.1655445 4.953459 1.8179989 -4.138078 5.227621 1.8080832 -6.3284903 5.5325017 0.50636303 -0.007624939 1.2285289 0.67214906 -0.8248824 2.1011548 -2.053139 -8.401775 -0.58472013 -8.268561 1.9757047 3.670391 0.5006784 0.98068655 -0.26673034 4.120911 8.071242 0.1121158 -5.0606804 -1.1073967 -0.24385321 0.33721656 -1.348376 -4.932403 -7.2059393 0.8252602 -1.1408296 -5.686624 -0.4712683 -0.09045434 -0.853017 3.1553297 0.89895624 -6.507165 0.4761551 3.8293328 3.642365 1.503123 1.8644935 -1.9037583 -0.6063993 6.049509 -4.4176116 -0.6866963 -7.818468 -1.69707 -7.981797 -4.963353 4.0229583 -5.2122684 3.1437695 0.17125073 1.2363437 3.9809542 1.3084943 1.1224093 -5.3879995 2.662998 10.840483 6.8272953 0.9259912 1.2260846 7.295921 1.315708 -1.1426796 -14.037247 0.35028568 -4.73956 4.836772 4.4923997 -3.4260454 -0.9698111 0.37119776 10.109447 4.889991 6.810795 1.4083662 8.734546 -0.39239562 -0.21037742 -9.254445 3.9289966 -1.1018496 3.6063929 4.6542587	Fukanefuromarin B is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-4(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid.
129011025	8.586578 15.987477 -6.2751884 -9.386508 -8.928947 -10.144602 -11.776351 5.6561112 -2.9156566 13.960828 8.3573675 -17.228588 -2.8595924 9.17037 -2.6705925 -11.581778 13.244303 0.54987943 -16.9157 4.5189967 -9.124686 -19.28175 -15.236646 -9.433781 -9.8173275 15.6627655 3.0934105 19.638794 -3.3599107 -18.899286 -6.802434 -8.893046 3.028294 16.853048 13.947075 0.24315953 -6.1000366 15.419216 -3.1820736 11.843316 -11.838453 -2.3180504 10.981031 -9.285864 -13.359709 -1.7672031 0.42180926 -3.848684 -8.9614725 5.0046406 12.7422285 -6.780455 12.384498 12.86037 8.421747 12.464043 5.715038 -2.400591 -7.5712457 -1.8563545 12.609176 -9.427354 -7.6242867 13.165656 -5.53317 -7.2460384 9.444936 14.253408 2.692734 -5.886126 0.735981 10.818652 -20.278727 -9.77865 1.1066191 -8.763114 -6.7898245 10.439233 9.607124 14.664536 -1.6591182 -16.24102 -4.112028 12.87269 6.37409 -1.9854473 2.4436967 5.3138804 10.473192 -11.608009 -5.482929 5.7061534 -0.7260729 -1.1813049 -10.756162 11.058059 2.2212648 -0.21722442 -7.8042755 -5.2059464 7.122281 -21.32423 -18.534441 -7.423318 6.3014536 2.484392 -0.5857196 -14.407355 -3.3841078 19.010387 -7.745837 3.060478 -11.432292 -4.5453424 14.952192 -4.3143125 9.003114 -7.627069 8.302612 15.145351 13.110943 -6.03636 -13.4008665 -5.3411207 10.166364 -21.317408 22.603888 9.880986 -1.7642435 14.357724 14.059266 -8.327808 -15.18574 4.287281 25.09458 8.380316 10.307159 5.948501 28.283434 15.987661 -8.032593 -4.675586 -2.5461907 15.809919 9.417618 -15.1984 -10.149352 13.402527 -10.46957 4.216352 0.7849255 2.0859578 -27.522161 -5.5353036 -3.2807195 -4.0245013 21.9482 12.194779 15.623925 -14.262643 -19.418846 7.9894276 -10.573826 -11.039627 -1.8117445 -14.6058 18.972008 9.37635 -11.962399 1.5438746 -5.1593747 3.1532934 8.433298 1.4538656 1.1629469 -8.637982 4.9199996 15.950313 0.02238661 0.31855965 7.584964 -0.22538862 -16.097773 -5.7819166 12.626314 -7.0517726 -16.418064 14.174331 6.2223954 9.499296 24.143856 18.582993 2.9574773 -4.47737 -9.430578 6.3805547 15.101357 4.349385 5.3378415 -2.4697802 -8.245246 -9.023624 7.8271437 20.076675 -2.9800887 -0.5145711 8.880432 -0.86875945 5.800034 11.380792 1.9663627 11.935271 6.2489815 -10.644102 19.041904 -0.84819216 -9.229972 -9.631393 1.8262614 5.867272 12.199844 -13.714085 -11.56132 8.082653 -21.940605 -10.093109 6.2285542 -6.069778 -5.99356 -4.3210335 1.8899924 4.1601605 -2.922542 -15.801981 7.3389187 8.779006 19.678478 -4.120856 2.37647 -9.358489 5.2822237 -3.4415855 -17.88937 3.9061017 -2.4294636 -15.2432375 5.8538227 12.78192 -1.4508492 -5.8714094 21.882957 6.870638 -12.907736 7.3755035 0.026509687 11.216666 20.95716 -11.245464 -0.66873795 -15.9207 -1.3992853 -16.030254 -7.5578527 6.117765 -8.158108 2.6878269 1.7378632 -2.5954292 11.603271 -6.58227 -9.285298 8.969258 13.00612 20.82218 12.2170515 -1.2894665 4.0266914 0.6079624 -12.308264 -13.499456 -16.410269 -6.6667705 -2.7663944 -5.693344 9.770603 -11.954151 -8.417937 -0.044122595 17.181246 -5.433973 17.754147 -3.264134 22.275225 1.5449625 -2.3933108 -22.116833 10.82922 0.06525494 12.679696 16.660934	Coenzyme F430(5-) is the penta-anion resulting from the removal of a proton from each of the carboxylic acid groups of coenzyme F430. The major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a coenzyme F430.
81176	0.24418023 2.7056594 -3.2823296 -2.1985245 1.2123638 -4.465524 -3.8758461 2.2105238 -4.0666604 4.1000295 1.8990659 -6.673976 0.5453891 -2.79079 -1.2319084 -2.9032717 1.3394971 -0.4343911 -6.912181 1.2507297 -1.6878777 -0.687626 -1.2028856 -4.9689665 -0.4241026 1.9835658 -0.28207865 3.6259153 -3.7988834 -4.1019163 -0.9876036 -0.35070243 0.40664804 3.933716 1.8141785 0.73519987 -4.126795 4.156581 1.2080132 3.973387 -3.229786 -0.60954064 -1.5919796 0.065379515 -6.031713 -0.941498 -1.5098318 0.040637404 -2.3858535 2.5273376 1.5535041 1.1293311 1.4230554 2.7826333 1.6428077 -1.096203 -1.0084919 -1.3002278 -1.125935 -2.5523298 1.3074198 -3.8569312 1.9841398 3.5440578 -0.41435632 1.5757515 1.7581233 1.5447855 -0.15112682 0.7316227 2.7810993 1.6543599 -4.6986437 1.0050675 -1.5381644 -1.9692879 -1.1295154 0.69122976 1.2645 4.094026 -3.0526042 -3.289444 -4.0888324 4.722479 1.0608095 -1.3151175 0.068596885 2.4021735 4.2665195 -1.3924295 -0.5452231 2.7236238 -0.48795766 1.4158367 -0.86010236 -0.9814871 -0.340851 -2.762219 0.8345108 2.4769287 2.4488337 1.5378196 -3.2231727 -1.0130894 -0.5742017 0.23468608 1.5517259 0.07365988 0.31253558 3.0960858 -2.428169 2.5044994 -3.6602306 0.20984411 1.9267509 -1.9290259 2.0995917 0.97399944 0.63222235 3.7447224 2.3270738 -0.15948217 -2.7252305 -0.13326703 -0.09358496 -3.5624764 3.705034 5.257486 1.3818545 1.7618937 5.337509 -2.1700275 -0.7194464 2.7414138 1.5506637 -2.6992362 0.06276902 1.4317763 6.9808097 0.2488451 -1.963279 -1.0932641 1.4366814 2.3054326 5.579237 -5.3934436 -3.3654742 5.6058 -5.1478806 0.75132465 2.2134697 -0.014411718 -1.4002855 0.2684375 -0.7936175 1.3692836 4.0562935 4.7229733 5.9025226 -0.7608255 -5.553547 -0.07263516 -1.4172976 -2.652929 3.2040415 -1.7374194 5.6028137 3.1297054 -1.6941137 0.6615329 -0.59883934 2.3594728 1.1636089 0.7664955 0.15829362 -1.3432283 5.776446 2.6417644 -4.897599 -6.2146525 2.0053449 -1.1281502 -3.2587302 -1.0181892 4.0765476 2.5620697 -1.9127847 -1.4751959 3.0328286 3.7774384 5.8668165 4.864359 0.09966853 -0.31079257 -4.0074205 2.0789366 2.2337234 2.5308893 2.9787993 -0.73270935 -4.389558 -2.8939817 0.7333772 2.8611033 -0.15062007 -2.700749 1.4304484 1.811933 1.9888779 1.6827531 -1.4430097 1.9959079 1.9068341 -3.7302535 2.601017 0.15071046 -3.0614636 -1.4603239 3.8623705 -0.33591738 -0.80312955 0.25383884 -2.278144 3.0222921 -7.354676 1.864012 -2.2136796 -1.4480414 -4.637624 2.8076153 -1.2228646 0.11952199 -4.0303316 -1.0841334 -0.11373537 3.146743 4.363693 -0.5675503 -0.29052275 -0.8105751 0.9362921 -0.41151926 -0.055709705 0.6116474 -0.090392426 -1.7424825 2.1128876 -0.6178309 0.0069727898 3.1588511 4.1784515 -1.280598 -2.5066621 2.7639341 0.7034247 2.2800312 2.781622 -4.5957575 -1.5060455 -2.177078 1.5575409 -3.9181945 -0.68702376 -1.9253737 1.9201226 0.22103052 0.6191432 0.8963524 2.5332508 -1.1258838 -4.9200516 0.17048171 2.8833425 1.6718266 -0.2583383 2.7882316 -1.3069994 -0.5813031 0.8421684 -0.66787195 -2.055285 -2.5937476 0.3271963 -2.867138 3.3759196 -0.9283857 1.4415342 -0.41784444 1.4160568 -0.25291094 4.118881 -1.7377701 1.9662248 -0.098867185 1.164503 -3.719055 2.430191 0.95716393 3.152295 3.5657148	6-guanidinohexanoic acid is a member of the class of guanidines that consists of hexanoic acid substituted by a guanidino group at position 6. It has a role as a metabolite.
6957591	0.0070977286 7.9252515 -6.2123675 -1.4556096 1.6770152 -10.506661 -13.459174 4.091988 1.1431143 3.4406257 5.8605905 -9.766235 -5.340209 14.547716 0.5885188 -0.75646985 7.9451284 0.49475753 -14.0478325 9.8318205 -10.835929 -5.12211 -4.282069 -9.813209 -2.4632277 -1.0965313 1.3807002 6.636854 0.6463651 -2.8087666 1.18161 0.8040852 4.9045806 8.365835 3.2208598 2.2769074 7.262576 5.3370605 -2.4018054 -4.8304577 -3.980926 2.3742926 2.3297236 -4.675779 -2.610399 -2.578431 7.038178 -5.5590634 1.5046905 3.980731 8.002236 -0.45523602 5.230971 4.229352 -3.8722885 -0.12323254 -2.5117757 -6.6457314 -5.998525 -2.5131402 2.775197 -0.45961174 -1.8290504 2.9899483 -3.8439922 -0.53781897 1.4313736 4.00252 0.16912541 4.1019874 -0.16559118 1.8095508 -1.5987729 -1.9515909 -3.3118217 -4.604664 -3.6405888 10.113618 14.357871 7.972052 1.7053915 -8.087568 0.69881123 3.5268607 0.7893295 -6.366176 2.1978507 1.8978795 13.024135 -6.221504 -4.813762 -8.423929 0.21474072 -0.54779917 -3.2831037 3.2561393 0.8244875 -3.6011844 -7.5270658 3.0213263 -0.082622066 -7.7984524 -8.870403 -2.061767 7.007168 3.4742885 0.98607665 -1.1444854 -3.2295241 5.0714746 -4.5707803 -0.668559 -0.17417379 -2.184339 11.194865 -10.419566 1.3878697 4.9661613 5.3758397 8.700069 7.635474 -4.773307 -11.000013 -2.8139114 7.5798583 -6.2552547 13.962653 7.384692 -3.006084 4.635828 8.609739 0.3540218 -15.570101 5.8203406 17.15135 5.9107957 3.4458048 -4.501586 5.057133 10.2679615 -2.9811995 -0.5588003 1.7191403 7.5397005 11.150859 -8.092808 -5.6265254 7.854824 -8.587749 2.911521 8.1017275 -4.3362947 -11.196002 2.1619542 -3.04455 -1.6274297 11.926963 3.8309925 2.1784937 -7.842791 -4.131498 -3.4987006 -8.249616 -2.3305326 2.7099411 -10.586601 15.499555 1.466297 -5.5529547 -1.8315539 -1.1417925 -3.946049 14.7813635 -3.7177203 7.14454 -4.30954 5.685481 1.9549984 -2.2028642 4.6572256 9.340128 1.4910111 -5.155085 -4.34807 9.660858 -3.2143588 -7.33156 2.5655313 2.721322 2.532812 13.230284 -1.6838843 -1.5586785 -2.7487926 -6.3968077 -2.060531 1.3589479 -3.2919285 -1.3867948 2.732747 4.7277374 -5.8183403 0.3282378 2.734862 -0.22531559 5.624344 0.7076689 -4.511806 7.710841 5.2600417 -1.5371628 8.733351 3.0855768 6.16747 9.645019 4.3023357 -2.0561237 1.0263314 -7.933995 -4.802207 4.274313 -12.590871 -9.744517 -3.7614884 -8.754979 -3.3255315 3.3336987 -4.251461 3.6628444 -3.0058424 0.95820534 11.987082 2.9662235 -2.5824163 -1.398799 2.6050973 -0.88923126 5.623029 2.6419854 -0.24839821 2.2826986 -10.405174 -9.145484 5.559622 -0.50317794 -4.0636153 6.56058 5.3226404 -8.261904 -0.7136637 7.908346 7.3680944 8.371886 1.2370392 -8.14876 1.5771408 5.4325824 -11.576004 4.9674277 -7.3541174 -4.33736 -2.4379861 -6.249824 5.2045164 -11.312815 -3.1617765 -1.3430909 -1.3183647 1.3132441 3.603334 5.6389937 -0.24918829 1.4230134 9.242635 17.264566 -5.39711 2.5336084 0.4060669 -3.9822376 -2.8189654 -9.051092 -4.8216395 -4.3477626 6.6361423 3.1195886 -6.165886 -1.1090063 -3.5136347 3.582901 -0.08689429 2.0634596 -2.7604594 13.930438 -6.2800884 1.723167 -11.294406 2.927329 2.0482984 2.7132342 6.000169	Trovafloxacin(1+) is an organic cation that is the conjugate acid of trovafloxacin, obtained by protonation of the primary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a trovafloxacin.
53355986	-0.6341071 9.000296 -4.6728787 -4.800976 -8.278614 -8.582771 -8.1231165 -0.42508587 0.25428712 3.1758769 10.092156 -10.8906 1.1579069 11.279253 2.3301415 -4.2296395 6.052667 -1.3659341 -18.881002 4.3686533 -4.4752054 -12.865042 -5.504787 -1.8183854 -8.082561 -1.2061965 1.0332843 13.588927 -1.6318462 -7.7231617 1.5019066 -7.246499 -0.30266175 8.779716 10.377244 6.9859014 0.25391972 3.310006 -1.4461095 0.13239604 -1.6429176 0.5778372 3.2379553 -9.078638 -2.7291548 -5.188207 2.0805488 -3.216342 -0.46381187 4.6015477 9.312769 -0.66445374 4.368654 4.5632634 0.44513524 6.0345597 -3.8055346 1.0617648 -1.3139474 -3.9053583 2.3124585 -6.648155 -3.0281317 11.8704405 -2.0936983 1.3612456 9.59364 9.1449 -0.78567904 -0.5643259 -1.0695307 2.3294501 -7.6912975 -1.5395744 1.712864 -1.2979696 -5.5668893 14.03648 7.0184355 11.704319 -1.7903931 0.13316637 2.130427 8.971817 1.5365355 -6.8747406 0.6521096 -3.7728643 15.322613 -6.2645354 0.31347907 -2.9829414 -0.7554941 -1.6998296 -3.6474185 7.743569 1.5623869 6.133076 -5.843906 0.32805258 3.2301679 -8.70329 -9.458484 -1.4151253 5.3307776 3.0773044 -1.4960178 -2.0954685 -2.8259037 2.99512 -5.8082767 -3.1964464 -5.2583966 -6.0030346 7.468089 0.39725733 -3.4286659 1.2807298 4.092185 9.787538 3.6167407 -0.83903176 -5.166359 0.76558524 6.10181 -12.1766615 10.956378 6.8888 -3.813881 4.649404 6.7804193 -1.2067536 -9.98263 2.62181 13.24549 2.1918132 1.1727762 1.3979048 9.374489 7.339968 -1.5431964 -1.0223631 -4.6044536 3.193757 5.591423 -12.33377 -6.741405 3.013516 -4.9422235 -6.1761 -0.7237687 -3.9599035 -16.16719 6.529385 2.2805223 -3.7278614 4.5494823 4.386851 0.93930477 -6.594893 -1.5902377 4.7948794 -1.0310719 -6.545748 2.0078104 -0.15545581 14.806473 6.4041233 -8.035049 -4.9995546 -2.7103806 10.560528 3.6211448 -1.5228109 -5.6551948 -2.538975 5.4198184 3.532456 -3.3829176 -1.1701641 -1.9904155 0.3767108 -12.306073 -3.3066745 3.1809776 0.7634676 -10.634641 7.41622 3.1556125 2.3970377 4.7977543 6.6493115 0.39371318 -3.516908 4.2805867 -2.656453 10.661121 -2.2232797 2.0518556 1.6765434 2.2239978 -3.5256395 0.49174893 8.012922 2.0270452 1.9787989 3.6174116 -6.8020196 8.008194 0.5052375 0.91958964 3.0212188 2.1758597 -5.8982306 3.1532557 1.2368491 -0.10329445 0.34294814 -0.5299924 2.383996 1.237353 -7.779319 -3.2036326 1.687118 -6.8058724 -1.7032719 1.6734828 -2.050517 2.0139778 2.6932628 5.411108 6.8645387 5.9267797 -4.997303 4.653432 -2.4050374 0.9521558 -2.026017 -5.0092854 -7.6943827 -6.4276977 -3.1815789 -4.253806 1.6490484 0.7673095 -2.9246204 -0.7479189 -0.835995 -7.345944 -4.7945595 5.930781 3.5458283 -1.1171873 3.161265 -1.5576656 -1.3725182 5.325005 1.9788254 1.1724266 -1.2164587 -0.8750196 -4.491795 -4.9365125 2.7657661 -3.2030344 1.4561921 5.5392084 0.7240124 3.782594 -0.8129674 4.800809 -7.2221904 -3.9028697 8.264696 7.5463843 0.37081635 4.284376 10.358276 1.1931804 -4.1507864 -14.775939 -0.23282167 -2.2886193 12.230105 7.067882 -0.10176131 -8.207953 2.5987659 8.982175 3.7338152 4.4069023 2.560303 11.040838 -4.574306 -1.6817021 -10.43178 3.8136258 0.017460898 -0.060011774 6.532889	Chaetoviridin I is an azaphilone found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is an azaphilone, a gamma-lactone, an enone, an organochlorine compound, an organic heterotetracyclic compound and a secondary alcohol.
18772482	1.6783879 0.5535551 -3.1337225 -2.836197 -6.778251 -0.9687204 -5.1979733 4.2718635 -1.0987326 5.033265 7.8319793 -5.5209517 4.826412 11.136949 2.0646338 -4.8810043 13.111407 0.27905104 -12.623081 3.7479415 -3.0209727 -0.52036417 0.6386561 -9.480325 -5.6264286 -4.702034 1.6326509 14.15238 -6.47395 -6.590141 0.9593145 0.8763832 4.8045936 11.915173 4.295044 6.2255816 7.644555 1.462985 0.36066008 -0.14096017 -0.06638657 3.5194361 0.40353566 -8.995736 -4.137459 -1.9624562 11.748426 -5.904087 0.4457138 3.1318285 8.84843 -1.5287098 5.539478 3.6320195 0.5406474 4.3981757 -0.74572134 -7.321415 -3.25176 -3.0859716 3.2675238 -5.4213147 1.6862999 8.638742 -2.7293363 0.57315904 1.6912779 1.6416452 0.037914034 4.873278 -0.60790443 4.8674874 -8.815056 2.559301 -3.4289865 1.3310636 -8.465821 2.6071658 9.688067 7.6351695 0.17026776 0.25061277 2.0876265 7.562983 -1.3185894 -3.8292356 3.901596 -1.3286878 9.698262 -3.4817128 -6.0675325 -6.8673306 3.483117 3.970711 1.2634844 5.4478517 6.202019 2.8773794 -1.4537358 3.7373748 1.4354514 -3.612248 -0.4001028 -0.31143188 -1.6134001 1.4348032 -1.2174902 -0.17160618 1.120036 7.983441 -4.0480003 -3.8103034 -9.591102 -9.060684 0.34227943 -1.2070297 3.2000554 3.7075577 1.3955827 6.6659036 -0.06799724 -3.6056752 0.94631445 -1.8627607 2.363781 -7.957778 9.940718 4.635621 0.75988483 9.658598 6.013021 -3.158226 -11.203689 2.8791018 5.0568104 1.377431 -2.5856135 2.055992 6.4618483 7.1595893 -7.359322 -2.34077 0.35282445 3.5755732 11.080722 -13.525527 -6.697228 6.6052475 -9.280934 2.9004118 3.9769754 -7.866781 -13.161956 6.3466015 -1.384743 -0.78792214 -1.7293984 4.939205 3.3201916 -6.639046 -1.1563077 1.2596607 -6.4861603 -3.3867319 0.22588398 -3.1799269 11.800305 11.239114 -4.5449204 -3.9146745 1.91098 3.6881144 5.9284205 0.450062 3.7711828 -6.0735807 8.321763 5.666391 -6.0958915 0.7841006 10.42092 -3.2071943 -1.2541994 -1.4138125 2.453819 -2.1729183 -9.275458 5.601164 -1.1411921 1.7489101 9.042901 -0.47232854 -0.8973155 -4.277523 2.8711715 -0.31298053 -1.2615781 -6.0565753 3.0920482 1.8838652 1.468151 -6.1388187 1.7949077 1.1319317 -5.3826127 3.086498 -0.2309295 -3.6081667 8.23379 2.499635 1.668731 8.808694 2.5336452 5.3173184 5.268968 5.861272 -2.4530537 8.8793125 2.8678067 3.3280358 5.3176575 -8.611947 -7.2096467 -3.43043 -10.533985 0.7011217 5.702762 -3.4698203 3.7341588 -1.5394967 4.3118954 13.042609 -0.5102301 -3.9462895 0.16875431 2.7781768 -2.2954261 1.0015811 1.8110261 -1.9790671 3.3640335 -1.9846075 0.3349173 -2.1227834 -3.0446277 0.45280582 6.230628 1.0303969 -7.6686664 1.4709145 0.90660226 10.526974 10.790354 -0.43627447 -6.873603 0.66096705 2.124663 -4.7603984 3.1470492 -5.1369357 -1.6970892 1.810885 -8.077204 -2.5655935 -5.030339 -0.22041187 1.3413527 2.39299 2.8440032 2.7417755 3.039174 -4.435157 4.252393 10.383798 9.787049 -11.1476345 -1.1619499 9.441856 -1.4859761 -1.4792124 -12.063908 -4.3332796 -12.646216 4.82709 3.4932194 -1.9226897 0.12093678 -2.1775396 4.5003586 2.0372672 7.8706565 3.9568224 11.306242 -7.1258674 0.25144368 -10.757673 0.3145168 10.330678 1.4797978 2.5467777	Cyenopyrafen is a member of the class of pyrazoles that is ethene in which the hydrogens at position 1 have been replaced by p-tert-butylphenyl and cyano groups, while the hydrogens at position 2 have been replaced by pivaloyloxy and 1,3,4-trimethylpyrazol-5-yl groups (the E isomer). A proacaricide (by hydrolysis of the pivalate ester linkage to give the corresponding enol), it was formerly used for the control of mites in fruit, vegetables and tea. It has a role as a proacaricide and an agrochemical. It is a nitrile, a pivalate ester and a member of pyrazoles.
91825667	1.1882403 17.21527 -0.9842551 -6.605932 -12.593355 -35.973404 -8.85287 -6.7528224 25.962528 9.484315 13.462302 -8.716146 -19.509016 32.99191 14.845248 -2.0089607 27.45504 -12.63784 -65.44662 28.100283 -13.537563 -41.960865 -25.96684 -3.8188634 -28.837677 0.3073942 -3.334797 36.537888 3.0833304 -16.687742 14.322182 -11.47505 5.5145187 27.67502 45.930847 -1.0613703 -10.092174 26.104326 -5.9179697 -8.47072 -23.35465 19.960918 2.6855052 -13.838067 -0.2196646 -18.733696 3.145561 -0.50286347 2.5606492 42.58173 21.026688 -18.464317 26.661081 4.6977544 29.717049 15.906414 -19.057444 20.461918 -18.30839 -2.7147012 12.705066 -20.193443 -5.41559 39.65651 -14.571954 -8.083867 17.070297 17.045008 8.350726 -12.362722 -8.192457 7.1172986 -29.88328 10.703715 6.446987 -12.385442 -39.843437 37.697784 11.075217 24.071928 -28.51472 -9.713929 -5.3796134 13.350775 9.511776 -16.882847 11.017185 -7.280091 34.630413 -11.746318 -6.393961 1.4444207 -2.7664826 6.5947285 -13.803757 4.5041127 14.5591955 7.2022815 4.393932 -14.882231 25.127455 -22.193829 -32.152008 -4.2325597 25.401186 17.522808 -1.7715634 -19.63785 -5.818723 15.375307 -14.750346 10.589404 3.118266 -4.340353 40.78728 -20.875082 -7.361986 9.363624 25.383923 16.908358 15.017506 9.071443 -20.63158 -7.317857 24.33656 -57.417572 46.397526 15.4688 -29.674437 21.391716 2.853486 5.7818384 -45.70279 45.180275 54.30258 12.636411 12.533138 -1.6477153 33.45143 39.42292 -14.3018 -7.219625 -7.939003 7.0638566 36.59006 -25.07494 -20.164248 37.26643 -32.419518 -3.1677933 10.112179 10.271315 -31.284153 12.766885 1.4374892 9.044781 41.169136 22.112375 35.132378 -19.287977 -43.360226 0.7288327 -19.383059 -6.705849 6.9137793 -7.8811817 68.67126 30.965681 -39.086624 -7.963185 19.945131 31.126347 15.241828 -1.8771924 -13.978737 -5.212254 23.912575 29.731735 -8.562687 -4.2562647 -22.595444 5.4923506 -30.801718 -0.8798782 5.386381 -6.5194244 -9.95139 -2.1752253 11.285361 0.29303238 15.605823 13.4793 7.054224 10.617139 9.721073 3.6404178 14.339747 -8.568223 9.163129 9.755546 2.8647218 -1.9389526 13.600777 41.35626 14.193761 0.30673876 3.1484427 0.7234575 4.546274 19.683874 0.23796308 -12.305925 -18.08242 -21.310337 -8.184926 17.178972 6.116674 3.133978 4.6643276 -4.2800617 2.6171591 -14.989396 -5.5614853 19.32574 -16.956131 -19.99918 -15.80906 2.177451 12.656102 10.035086 11.364511 10.998693 10.624205 1.4627321 -0.617331 3.8599067 18.296288 1.0766689 -34.25446 -18.94819 -6.381349 -3.7885513 -10.987747 0.018571414 13.638762 -2.2940824 8.097486 -9.265336 -13.148752 -18.305984 8.752649 6.915727 -8.155583 11.52195 7.432433 17.442339 3.3364422 -27.93299 -5.18771 9.227706 -24.52534 -7.3672347 -1.0916301 -2.0123487 -0.27306563 -10.632012 4.19379 7.9725823 19.89833 0.75612974 8.692728 -14.762641 3.4061975 9.797706 40.68166 11.681679 2.927768 -2.7917922 3.7316566 11.287184 -22.099453 -11.352514 -6.7797723 21.855644 16.009993 -23.363382 -20.42455 -11.517851 28.568953 4.0218315 12.606104 -15.029455 50.09905 -11.525388 2.7957902 -41.698513 -3.7516685 -10.863756 9.539713 15.983375	Avilamycin A precursor is an oligosaccharide derivative that is produced by Streptomyces viridochromogenes and is an epimeric intermediate in the biosynthesis of avilamycin A. It has a role as a bacterial metabolite. It is a benzoate ester, a cyclic acetal, a dichlorobenzene, an oligosaccharide derivative, an ortho ester, an oxaspiro compound, a member of phenols and a tertiary alpha-hydroxy ketone.
114821	-2.1143994 3.4322643 -2.9342437 -4.201722 2.9935427 -5.405156 -5.6075826 4.1464343 -2.6091683 2.0917947 6.7628303 -5.776514 0.81756055 6.20487 4.81234 -4.5134172 0.7403588 -1.0691898 -8.734587 4.28927 -6.2260175 -2.5250754 -0.7670787 -4.6471834 0.41460183 -0.71916807 1.1365136 4.0412383 -4.3408713 -4.308572 -0.70052207 0.05692725 1.9528586 5.801836 -0.5393913 6.1704383 1.479212 3.5595663 1.2485497 -0.71589494 -1.1710875 1.6150345 1.1021222 -0.95173144 -2.488008 -1.6137658 8.034174 -4.427666 -1.7656677 5.5869985 4.9303303 1.6905131 4.6310277 3.7783537 -0.20667687 0.4574419 -2.7399936 -0.81896186 -4.881655 -1.244737 2.6230292 -0.22230285 0.8684731 -1.0362843 -4.1738577 2.194155 0.9785224 2.091265 -1.6872195 2.176859 2.49578 -0.9700596 -2.5438194 0.5047339 -3.8573647 -0.40021202 -5.5677395 4.9479046 7.7167444 7.3965845 0.8623872 -3.6147184 0.28094056 2.4218085 -1.1301057 -1.4409523 -1.6199515 0.642737 6.740995 -1.5378704 -3.0709624 -5.1204276 -2.1853666 2.2081656 1.3003658 1.6993816 4.2534075 -1.6652745 -4.656371 3.081471 -4.057138 -2.8267272 -6.157831 0.025511425 3.334292 -0.40883663 -0.99117124 -3.688574 2.2366474 2.0576642 -8.749443 -0.75916636 -1.4776626 -3.487119 4.2143297 -2.937354 2.9035091 2.4916506 -0.5215887 8.319775 3.4501386 -1.9704738 -4.262673 -4.143683 7.4171567 -3.8732648 7.3251243 2.462027 -0.9045905 2.9716961 4.5457764 0.8086325 -5.077391 3.6463614 5.031391 0.7057316 -0.6130961 -5.9685493 3.2834215 6.024594 -2.184995 -2.3453958 -0.02616924 2.4220161 8.912404 -4.6720285 -3.5903237 3.9379385 -5.989926 -1.1234798 7.878154 -4.591928 -5.8599052 1.0339504 -1.3888521 -2.333779 2.7024972 -0.18419774 0.69575447 -5.1705656 -0.6693719 -1.5728806 -6.7414274 0.13269883 6.257878 -3.312966 7.1713996 3.351685 -3.3699818 -3.5076654 1.3374939 -1.76686 6.2171497 -1.190327 2.3655944 -1.3710147 5.6434994 2.64482 -3.5627592 0.25375807 4.9800954 1.469115 -2.8488982 0.011825741 2.539766 2.6846058 -4.1838794 2.624903 -0.41002584 0.2918697 7.7629027 -0.74206805 0.14021945 -0.7236949 -3.1768365 -3.5601208 1.2716271 -1.1494207 0.104530856 -2.196573 0.31520295 -9.948338 1.8037212 4.354879 -0.97514445 3.84599 0.39029738 -0.8789635 6.733519 4.650976 -3.1678424 7.21231 1.1581832 4.3383727 3.8213649 2.7453513 -1.4255519 3.2457278 -3.2615385 -2.182489 0.021128098 -7.9488645 -7.706972 -1.5468951 -3.3209815 -0.9359784 7.407455 -2.3943648 3.5069249 -1.4341891 -1.254503 9.086554 1.2441031 -2.6072934 -1.4022708 1.2241143 -1.168582 1.9982246 0.94907975 -0.33118063 1.7370341 -4.3735204 -3.4312055 -0.47638756 -1.2710966 -0.8431836 6.7227516 -1.7861865 -4.2000036 1.5632588 0.41719717 5.4425864 6.60956 -0.061460465 -6.6233616 -0.7520644 3.2489886 -2.5882592 1.1823193 -5.54435 0.7208483 -2.3692005 -2.337158 5.400695 -5.195722 -0.98985815 -1.3023235 3.730964 0.587163 5.5451484 2.328523 -1.3444166 2.0395286 7.052262 9.268434 -5.8236895 3.102104 4.0426097 3.7462187 0.23092869 -6.573594 -5.466118 -1.7250403 8.131657 6.3739033 -3.484247 3.9911425 -0.8241285 5.0290008 -1.3287654 4.722279 -1.4327189 5.7731156 -2.8286905 0.6828917 -4.029486 -0.25315878 2.4209092 1.3846077 1.8633255	Sulfamethoxazole hydroxylamine is a sulfonamide compound having a 4-hydroxylaminophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a metabolite and an allergen. It is a sulfonamide and a member of isoxazoles. It derives from a sulfamethoxazole and a sulfanilamide.
13628864	-0.124991536 0.89586055 -1.3631332 -4.3728266 -1.3667077 -3.1589997 0.019605622 2.2135422 -2.031722 1.1237465 0.5709785 -6.706813 -0.054932624 1.055166 -1.0868347 -2.4448593 -0.7006678 -1.3951969 -3.780017 1.1650567 -4.1664214 -2.4205492 -1.9666408 -4.9125032 -2.0436473 1.1485282 1.0665268 5.5103865 -2.80835 -3.5020475 -0.032783866 -1.9419167 -1.3474029 4.2190332 3.9868972 3.2550108 -1.7821962 2.959466 -2.135534 3.4644084 -0.2378119 -1.9152361 -0.59257257 -2.0075953 -6.1765914 -0.37204084 -0.020314977 1.6520244 0.4311785 3.9222882 2.1980584 0.48908764 1.5269488 3.083051 1.5025803 -1.4797363 1.6660012 -0.6752236 0.026996776 -2.3115356 -1.179467 -5.6754737 3.215933 6.237924 -0.76389796 1.5392473 2.4124134 0.81834936 0.9903286 -0.8634336 0.30930662 2.749524 -4.5684133 0.4764717 -1.8934073 -1.1651436 -2.3081975 3.0551887 1.4300741 2.857272 -2.7934585 0.35668463 -0.89098334 3.3495138 1.5302463 -2.3125565 1.2916195 1.2163746 6.1672473 -1.6673318 -1.0842621 1.2988417 1.0134531 -0.036656827 -0.09181337 2.356638 -0.8009511 0.9852334 -0.66298115 1.9455419 1.0542223 0.99596375 -2.2655125 -1.4229866 -2.2349334 1.387624 -2.5452247 0.8695926 -0.53661793 3.57964 -2.4742343 -1.2306395 -4.747951 -0.5541285 -0.9612535 -0.93517226 0.82162714 2.6917312 1.2731885 4.8473763 2.985672 2.4759254 -2.002331 1.0679796 -0.6421446 -4.643124 4.3035393 5.55752 -1.2398769 0.3321787 6.369348 -2.1059518 -3.7830014 1.4206018 1.6477296 -1.3210682 -0.3787462 2.0906115 8.204819 -0.57857287 -3.446951 -0.009419978 -0.7617923 3.148285 3.4617007 -7.743876 -2.1476998 2.4058406 -3.1801994 0.7255218 -0.75404817 -1.9458658 -5.830056 3.2610245 0.5355525 -1.5353819 2.1048117 3.9112306 4.858473 -0.6271887 -4.2087383 1.1792486 -1.4297187 -4.3123755 0.2869755 -1.2094766 3.758996 3.0847583 -2.475009 0.88278747 0.223017 4.582234 -0.66975904 1.5579765 -1.8895274 -2.7456987 5.076602 4.3616567 -5.991746 -7.275043 2.5764036 -0.29384735 -2.0686023 1.8651773 3.8832572 2.5966363 -1.9752357 2.1390915 1.5421848 5.188679 2.5973935 5.71059 -1.0112327 -2.603582 -0.17883733 -0.60585934 1.548231 2.8486428 1.9182994 0.4133765 -2.2511702 0.8057494 1.5719216 3.8715816 -0.74554914 -2.2844727 1.7165201 -0.040504314 2.0017931 1.1779916 -0.016919777 -0.8955996 -1.236585 -2.9091802 0.2639078 -0.2485887 -2.3435314 -0.352552 3.410246 -0.6371845 -1.7006317 1.3727269 -2.9702299 2.1202817 -7.332969 0.68834937 -1.9344109 2.6729205 -3.3930297 3.2414708 1.2688326 1.1222326 -3.2128143 -2.8170557 2.9248495 -0.25848734 3.6805973 -0.35240614 -1.2957819 -0.7963587 -2.1199036 1.5672938 1.2577221 -0.4950095 1.960043 -0.042862177 -0.53558487 -0.9423931 -2.8801115 0.1402348 3.2901661 0.08683789 -0.61583966 1.7672105 -0.47877383 -1.3257203 2.8767042 -0.9331021 -1.4824421 0.35207468 1.0461305 -1.9816355 -1.2661872 0.33251196 2.0729864 2.5207143 1.7806306 -1.0827318 2.3633366 -1.7218118 -0.9526609 -2.5439277 0.8427484 1.5877279 3.1856077 1.7572411 0.41349787 0.9240116 0.44310063 -2.0296826 -4.6097436 1.3790395 -0.18158844 0.54817504 3.867812 0.2521336 -1.5500444 -0.29230613 3.1579523 1.411348 4.842737 1.3074335 3.4455893 -3.3777504 -1.8199128 -5.946458 0.3359885 0.19415247 1.5751765 2.488227	4,8-dimethylnonanoic acid is a medium-chain fatty acid, nonanoic acid with methyl branches at C-4 and C-8. It is a medium-chain fatty acid and a branched-chain fatty acid. It is a conjugate acid of a 4,8-dimethylnonanoate.
70697904	14.139867 34.94554 0.96912634 -21.195408 -11.91737 -36.18897 -22.779999 9.759129 -26.920628 20.271606 33.841614 -27.53048 8.269532 14.802878 8.969357 -12.864414 10.374244 7.773155 -55.467487 19.39584 -20.606901 -24.0551 -7.1274033 -29.412817 -27.576395 8.745171 22.95324 39.991066 -18.507288 -21.962616 1.2439041 -14.83189 -19.034037 18.595856 43.235973 25.338085 1.5510459 13.047379 -8.097143 11.792917 2.6445625 -12.9928665 -4.3697653 1.7898905 -23.983685 9.905442 -2.2899568 5.6646523 -8.8044615 13.959318 24.781828 19.539478 12.629119 12.411143 2.9067447 -6.9087567 -2.0980396 13.422748 4.2496185 -22.506142 4.2970157 -28.54327 7.146105 29.849993 0.5481888 2.1336253 19.736446 2.4260414 11.00112 -20.755932 20.742466 9.164482 -23.757042 3.300608 -11.750751 6.8070593 -23.948597 24.837599 15.234454 25.555016 -18.799744 4.5033774 7.39931 31.355555 7.6687207 -18.493952 -6.0270834 -1.206658 39.609707 -8.894891 6.0307636 -1.5088726 12.445358 -2.5913856 -4.135621 15.4085045 -4.4012637 0.24381444 -12.025941 9.635942 18.507523 -0.43782443 -21.534603 -15.119631 -4.92642 8.687271 -20.292141 15.425038 5.755499 13.476041 -18.679953 -12.818721 -34.480724 -14.940466 2.1912725 -2.0614262 -24.759592 28.378704 15.632408 31.857544 30.606102 2.8315606 2.9419017 7.155792 19.646364 -42.66927 34.083694 37.996315 -21.081974 15.253721 30.773891 -7.682574 -18.93511 11.663002 24.847494 -25.538023 -1.2440451 -0.8405411 39.61532 5.388245 -11.208464 -2.3903725 5.1774755 18.77178 30.638374 -48.160213 -10.536075 20.060383 -17.595114 -7.957173 -6.3751993 -10.567427 -31.821636 16.988935 8.918786 -5.637916 1.8841764 28.911875 35.372353 -6.110471 -26.963625 22.80162 3.3859026 -18.768236 21.857834 2.0198138 21.944902 21.981356 -6.694998 9.158065 -8.833847 39.460106 -0.69761235 4.472904 -15.4642105 9.063219 42.241154 21.680775 -20.267862 -29.703003 6.94833 6.3467903 -32.862026 -2.200111 17.672031 12.721833 -18.103151 -2.5212636 16.126171 21.595089 14.107839 37.9307 7.480879 -14.156902 17.63176 16.859922 25.74389 5.366764 15.151271 4.4099007 9.951 6.2797 6.1979575 0.35207412 14.528998 -10.775416 2.7516856 -19.924334 21.965883 -6.2249737 7.6524954 5.4114275 15.260491 -13.642029 4.944036 -2.77026 2.05433 -17.51823 16.530964 -13.633748 -6.893731 21.367928 -7.2656136 12.533692 -43.638046 8.190062 -25.522934 10.761032 -9.418432 27.95068 11.621429 16.41702 4.3481045 -10.947164 21.094158 -16.550623 14.305654 -13.868009 -27.021086 -33.35753 -14.151596 -0.8207241 9.130227 -19.753487 15.931567 20.490204 -19.93819 -5.89898 -16.735453 21.666513 22.719975 14.397244 3.7018282 14.985283 -0.5283363 -19.498625 27.147057 -2.5510123 -20.033154 -2.1485615 16.138933 -20.084583 -6.5075045 -12.348889 5.817993 14.510131 32.29624 -2.6088371 24.510431 -9.072724 -4.230947 -11.03853 -13.210731 3.967895 15.746218 31.8461 0.29625297 5.890265 17.135555 -11.645295 -27.277205 21.100084 -10.452786 17.519405 32.00087 9.641452 -4.583039 2.3190682 25.909096 18.865858 19.255072 5.572245 18.948534 -17.93801 -5.839418 -16.047897 -4.8367124 11.014509 12.85207 8.168075	Mediomycin A is a polyene antibiotic isolated from Streptomyces mediocidicus ATCC23936 and has been shown to exhibit a broad spectrum of antifungal activity. It has a role as a metabolite and an antifungal agent. It is a polyene antibiotic, a primary amino compound, an amino acid and an organic sulfate.
91825646	3.9193432 6.3845983 -4.0917196 -1.3247966 -5.253921 -7.740243 -5.831212 -0.9986297 1.0571786 9.5944 8.034015 -8.194749 -1.1463771 11.011012 3.7145758 0.2831879 9.121125 -2.179975 -10.37145 6.7444005 -8.239973 -10.443568 -8.243893 0.3890047 -7.394047 1.8683939 -0.53295964 13.713589 -0.8054837 -7.25167 -0.30100414 0.3287273 -1.2626024 6.514586 8.255304 2.2473884 -1.5132037 5.059539 -4.817407 1.6690516 -4.592135 3.2339425 10.792046 -3.8778844 -1.2706933 -3.2597647 3.6001709 -3.1570358 -3.2975569 4.576817 6.646116 -3.418783 4.755491 -0.41994593 1.7778063 7.4947753 -0.07254186 4.966244 -1.7365491 -0.76791507 7.413491 -7.0434494 -3.5751073 8.5681095 -4.4139366 -1.6291002 4.2408814 6.1156063 0.98617005 -1.7836497 -4.3771586 2.0625186 -6.1521573 -0.82206374 4.867047 -5.7709045 -0.79217696 8.5893955 4.3522563 5.971298 -1.7362624 -2.6794598 -1.2144842 8.21874 2.5356517 -8.889163 3.8389113 -3.1380327 12.712449 -4.5076303 4.0370336 -2.6750126 -3.0918167 1.83597 -2.7361493 7.601334 -1.3495483 0.8938315 -6.5901246 -1.9982296 -0.8606863 -9.430986 -8.635614 -0.25438803 6.174936 2.5266373 -6.5143137 -7.7844195 -6.35342 7.657186 -9.270614 0.6158053 3.1971962 -0.1646145 6.975646 -3.4507194 -0.098178536 -1.3955365 3.974088 6.82632 2.452877 2.405264 -5.2100625 -2.4274592 7.5429378 -9.012836 9.180134 5.7846284 -4.703751 7.7448335 5.0052314 2.7023916 -9.244223 -0.17396724 8.324362 4.096637 5.0074153 3.6971745 8.156541 6.188438 -5.405253 0.50074214 -0.124608055 5.0143695 1.5861735 -5.746215 -6.613372 2.3780947 -2.581333 -0.81676424 -2.7346613 -5.047061 -7.674424 2.174049 3.4486074 -1.2762796 6.1032434 3.184357 3.5355396 -2.7271743 -3.44025 2.376856 -6.281762 -4.2555842 -8.828909 -3.6353073 9.282358 0.8867372 -7.0425363 -3.431113 -1.1801628 4.0623713 2.4930325 1.109079 -0.73147917 -4.268283 1.5253094 7.5831356 -3.914571 2.0956955 -1.0047234 5.773469 -9.587941 -1.7445576 6.119521 1.116108 -6.378935 3.7402859 2.6926868 3.4711359 8.510914 5.4783854 5.4981675 -6.9846535 1.8388722 0.67101765 9.579111 0.8390663 1.3792834 2.3187618 1.4574765 -1.7455763 4.768745 6.4770365 3.9019084 6.3307896 4.58866 -1.5710026 3.4732788 5.763947 -0.72944224 0.6704117 -3.9576 -5.8598638 4.6586843 0.70245594 -1.5272869 -2.6534834 -1.1111315 0.985687 4.8465123 -6.9439087 -4.1574645 -0.164124 -0.7772833 -6.6337614 -1.3549151 1.4813042 0.3778766 4.550677 1.0708116 2.7475793 4.3986745 -3.3881798 1.8778217 3.242134 2.4689574 -0.08975577 -1.0609463 -9.890841 -5.478747 -0.99608266 -5.3385286 3.7831564 -6.5367866 -4.1140995 -0.50398445 4.5635247 -4.2982583 -5.920521 4.0973415 2.1958983 -2.1504357 3.3848999 -1.7289233 5.8043914 5.270453 -1.4560976 3.562223 1.8977976 -6.2537293 0.8276069 -5.518349 1.9160221 -6.2017407 -4.59803 2.336748 -3.303883 3.3294573 -2.0726235 0.12944826 -1.2510438 -5.3686113 8.468959 8.957227 -3.0507953 -0.9850653 0.8038188 -2.0153093 -7.727281 -10.316941 -3.860319 0.2162568 3.981827 2.376049 -6.560192 -10.266055 0.8851844 8.284204 3.9828596 2.3527186 -1.8563237 11.882953 -0.44651413 -4.1562223 -9.147366 2.7779284 -2.850679 1.7354822 5.507655	9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid is a steroid acid that is 23,24-bisnor-chol-1,4-dien-22-oic acid bearing additional oxo and hydroxy substituent at positions 3 and 9 respectively. It is a 3-oxo-Delta(1),Delta(4)-steroid, a 9-hydroxy steroid and a steroid acid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-). It derives from a hydride of a pregnane.
5312830	3.507439 6.1482697 0.46226755 -6.158813 -0.22741187 -5.0901575 -3.85645 4.488784 -6.5105777 4.31816 6.1420755 -7.2664037 2.584379 0.41370773 0.14400946 -4.3942976 2.248776 3.9444573 -10.175046 1.9133137 -3.7602568 -4.2485914 -0.49781746 -10.014964 -3.7735102 5.1751266 3.1833045 8.638407 -5.4100437 -5.9050207 -0.20799029 -3.449594 -1.5275756 5.7185693 8.549792 6.3389688 -2.049499 8.422722 -1.2397212 5.4314837 -0.61714804 -5.7832947 -0.1695543 -0.7573932 -8.175664 2.1829498 -1.648495 2.1125164 -1.4692426 3.654112 5.67338 4.1709485 4.436294 5.2749705 1.7552551 -4.662119 -0.20839727 -0.112662986 1.6645696 -3.929022 -0.13775094 -8.554495 0.8395327 9.675902 3.2977676 0.77398384 1.0947778 -0.9114443 3.369037 -4.3318224 3.183958 -0.7156702 -5.04214 2.8908756 -1.989945 0.92820704 -2.9422274 5.553963 2.1844149 2.473194 -5.0317287 -0.750269 1.219222 7.617484 1.424907 -1.8894471 -0.3552061 0.8839144 9.458502 -4.6470966 2.4907176 3.9661562 5.4538765 -1.0402079 0.16644505 0.7054496 -0.36500528 -0.38782972 1.5737 4.154071 4.1768017 2.0083919 -5.1871066 -2.1096413 -5.4971642 5.259274 -1.4920219 2.2468803 2.8207479 6.177838 -4.487906 2.126269 -8.303214 -3.1836834 -0.44667977 -0.8782275 -3.4594254 5.3951564 4.7486925 8.764387 9.5899315 2.0075061 -1.684659 0.6437084 4.304922 -12.373782 6.6373477 9.265531 -2.187329 5.0113664 9.0118685 -4.5363784 -3.7116063 2.4619946 6.3048377 -4.2201777 2.4014196 1.5793017 11.910387 0.8797735 -3.918582 1.1764812 1.6156055 4.9765806 8.240045 -13.007309 -4.471398 7.3136363 -6.2274647 0.226402 0.14174816 -1.7220726 -7.7185044 3.4771295 -1.7802054 0.54799694 2.6798823 8.468964 11.860096 -0.9900086 -9.163724 4.4163055 -2.0215807 -5.3903046 6.580673 0.25478712 4.8916836 7.939734 -3.2558565 4.991937 1.110005 8.428362 -0.952464 1.7721093 -2.84614 1.2587868 11.411736 4.2593455 -7.953769 -8.508255 2.1171837 0.74641573 -6.4256988 0.61471653 6.2556267 4.228117 -3.7307832 -0.88738275 3.8437557 6.904033 2.9890637 10.445253 -0.6854715 -2.3830166 1.602353 3.4282484 4.034881 4.1466765 5.2414007 1.1786717 -2.3322785 0.85587555 1.6747184 1.5714123 1.3421869 -5.2523274 1.170187 -2.3801024 2.8543773 -0.4228443 -1.8225119 1.599781 5.090308 -7.477582 2.8654528 -2.584928 -3.3670642 -3.9352417 6.5526886 -3.3623781 -2.7446482 6.3363743 -4.3611183 4.44799 -13.809754 2.6689513 -5.576438 1.1891929 -4.367882 5.955143 1.4876223 1.6708782 -2.064788 -3.672081 1.9719282 -1.3210543 6.9230113 -1.690987 -4.907534 -3.7498708 -2.6873977 -2.1193838 1.970041 -2.8621492 2.2394865 3.473617 -0.60058826 -1.490022 -4.3597775 6.429484 6.298689 0.27082658 -0.81821537 2.537676 1.4373199 -4.1427045 7.37028 -3.4346614 -6.601378 -4.0705056 2.9938765 -5.3145905 -2.36046 -3.381393 3.0417328 2.385046 4.871397 -4.286044 6.569751 -2.5327358 -3.6346433 -2.8388577 0.97990406 1.9959967 0.54053354 9.178964 -2.2647 -0.24075621 5.1794124 -3.8877172 -6.4261603 2.6180336 -2.060348 0.21148872 6.9327993 3.662258 0.6233269 -1.0125399 6.4940834 5.4360166 6.543585 1.705209 4.6806808 -1.2268139 1.3238559 -4.44968 2.8408794 0.83374727 3.81709 3.4421172	9(S)-HODE is a 9-HODE in which the 9-hydroxy group has S-stereochemistry. It is a conjugate acid of a 9(S)-HODE(1-). It is an enantiomer of a 9(R)-HODE.
90659902	0.51134866 2.4361284 1.7120119 -4.1484547 -1.3767264 -8.714056 -0.8486291 3.0171974 0.15676883 1.8205924 2.4076145 -3.3462834 -1.1625924 -3.9506655 -1.7231009 -4.1140585 -1.5304015 -0.979046 -4.1634874 2.1484294 -5.144296 -3.8636634 -4.729899 -3.9715939 -1.7063161 1.9378366 2.0660925 1.507051 -1.5477617 -3.105208 -0.23387475 -3.3798068 0.6266762 4.02145 4.1504097 0.8975933 -1.1200086 2.669851 2.1486049 4.5601597 -2.9957483 -0.36156464 -1.2248667 0.30959478 -3.3537226 -0.07010087 -0.3928199 1.8163178 -2.5060525 5.3480716 4.179368 -0.59410155 1.9443263 2.3321629 4.6589937 -0.15683481 1.4007719 0.31144518 -2.415963 0.30165672 0.7988107 -0.5385499 2.0385473 0.605063 -4.1532774 3.0005434 3.3103888 2.392008 0.70055825 -0.41040027 1.4746624 3.6908913 -5.424557 -0.80078006 -3.329798 -1.9642835 -5.6431184 0.00844457 -0.24050249 5.0434003 -5.471114 -4.8639154 -2.8955343 3.6021051 3.368651 -3.2672725 1.192671 4.0438533 1.3473629 1.6710458 -1.0143828 1.4701042 -2.64951 3.439837 -3.2141109 -0.8247919 1.3675824 -0.9432581 -1.6704692 -1.2197834 2.5358322 -0.46567556 -4.2309265 -1.8545743 0.8599779 -1.3202001 -0.24042375 -2.7397285 -0.6160031 2.3578153 -3.2099855 -1.4801941 -0.83827794 2.02421 4.9975634 -3.0872943 1.5304071 1.5188593 3.809212 3.3292992 3.465245 -0.77993053 -3.290851 -2.277589 2.2632635 -5.7529597 7.6478386 5.198369 -1.2334319 1.6745769 4.8592625 0.6040559 -3.7876408 5.8977594 4.9776764 0.71205485 1.125191 0.017264605 7.682372 1.7670784 0.11001893 -3.1045442 1.9162714 4.616022 6.283559 -4.562172 -0.34889704 5.384116 -4.0784435 0.12036696 1.6449486 1.747522 -2.2567527 -1.8913738 0.68868816 0.629106 6.0712047 1.069249 4.1157627 -1.7362626 -8.061155 0.21288934 -2.0248432 -3.7865372 1.7380838 -5.196164 8.298229 3.31962 -5.410948 0.53166604 -0.7337549 3.2343094 1.8990886 -0.24236177 0.39756894 -2.3635085 5.360329 6.0468216 -3.0625002 -5.8871064 2.5379977 0.3639405 -3.7768564 1.2980772 1.2708778 -0.748477 -1.6170516 -0.88526726 2.495995 3.0867395 5.9408827 4.3530636 0.79554695 0.7114452 -4.3083186 1.5460109 2.0481749 1.6664833 1.2849035 -0.0902635 -4.2358894 -2.2798939 1.8539062 5.8310947 -0.5016657 -1.0499127 3.0416427 3.466004 1.1962514 4.226051 -0.39250124 -0.9871541 -1.0905782 -1.5430901 1.540851 2.6722944 -3.3219273 -1.4676081 1.298118 0.727903 0.44523358 0.60896456 -3.2835906 1.9813739 -4.1335382 -1.0873511 -2.0176811 -0.9750855 -3.8243985 2.9854558 -1.7138228 1.8509749 -3.5550985 -0.58906376 2.2822125 2.1565344 4.680474 -0.6071678 -0.9582292 1.116182 3.0776145 0.74425894 -2.2943406 -0.5999746 1.0486656 -3.332745 0.5608173 0.87962574 -2.8196447 0.9454194 5.20463 1.6923158 -1.1875976 3.467222 0.18841559 2.800838 3.6708653 -6.0915904 1.8776613 -0.6754922 0.6179077 -2.800876 0.7883526 -0.546924 0.42880446 -0.035924315 1.4842871 3.543588 5.448471 -0.8871574 -2.3346512 1.3946937 3.899471 2.9632223 5.1910663 -0.40384224 1.2312263 -0.92230225 -2.1575003 0.5630953 -2.0037694 -1.3611739 -0.94832766 -0.5597828 3.9603252 -2.3027477 -1.2158445 -0.15356404 3.423405 -0.81152076 6.919028 -1.7815243 3.521929 -2.4268017 -0.42429382 -5.117126 -0.33874863 -1.6890981 3.9320316 1.6781725	3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine; major species at pH 7.3. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It has a role as a bacterial metabolite. It is a tautomer of a 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine.
5282385	3.3153038 7.761765 -2.201753 -0.97339827 -1.4879514 -2.9570897 -6.52293 1.4642806 -3.1449814 2.9099917 6.1010633 -3.5243995 0.29827172 4.902292 1.4191104 1.1175547 2.4479601 1.7492847 -3.7817256 4.361775 -6.1561546 -0.8462779 -3.172008 -4.1568637 -3.2752311 1.2786978 -1.6435341 6.222583 -0.31907415 -1.5607402 -0.82337064 -0.30270943 3.6686854 3.6725824 2.7810824 1.6774509 1.1407299 1.3148649 0.5589624 -0.2250157 -4.5942535 -0.8704843 3.0861132 -0.8391779 0.5119543 -0.5402018 5.8025703 -4.3164954 -3.552443 -0.09207149 4.7962584 -1.7439388 2.6610148 2.1031966 0.22087994 1.891445 -0.672877 -0.104240656 -5.5761313 0.8320441 1.7527428 -0.37675035 -1.3160443 2.2760198 0.5106688 1.281742 -0.034394324 3.2052214 -0.33537617 -0.37124896 -0.54259443 2.443008 -0.6205723 -2.0314584 1.2821937 -3.9381068 -2.058647 6.0587935 8.408092 2.8317478 0.3187675 -4.769552 -0.23338473 3.253011 1.0245711 -5.0375066 1.401548 -2.6921442 8.810761 -2.297319 0.777708 -4.1667924 -2.222279 0.91021204 -3.1372273 4.4349785 -0.885388 -2.818146 -4.0271482 -0.23614863 0.4785186 -5.5395722 -6.218175 -2.4937031 4.4278054 0.20693572 -1.8148787 -3.57172 0.26468807 3.4103956 -3.9645264 -1.9927163 0.64577436 -0.8143742 5.958954 -4.912812 -1.4161637 -0.57875276 2.97169 5.0661764 1.644786 -0.08525473 -6.2794566 -3.9387476 8.315811 -5.577948 6.960563 3.883889 -0.44780934 3.682181 1.1103101 -0.78655773 -8.895452 3.711677 6.1360917 3.6387043 3.2858193 -4.7882113 2.6855974 4.5832467 0.24051708 -1.1964515 1.3479174 5.9441247 4.2850575 -2.0419211 -2.76437 6.2126675 -3.1765938 1.8867975 2.1628075 -2.2471259 -7.2105927 -1.4725761 -0.10434895 -2.0827804 5.1121063 -0.17026651 0.0042721815 -4.076381 -2.3659654 0.045888975 -7.9577193 -0.90151846 -0.5068465 -4.4312344 7.5534863 3.2957742 -2.8750873 -4.2548275 -2.413122 -1.3946173 4.7890844 -3.8328373 3.117511 -1.6048043 1.4055477 3.067123 -2.5011313 3.3948731 3.2983992 0.50592947 -5.068524 -1.3182667 3.9729967 -0.43884778 -3.56189 1.9394993 -1.1273282 0.23352824 6.544456 2.7032049 1.4685619 -3.4504452 -7.135127 -0.14162686 3.3545647 -2.0723221 -0.68412834 0.4973576 2.7166054 -5.8311806 4.537186 4.1619654 2.1581485 2.5159504 0.9301056 -1.7333219 1.8766273 5.560424 -1.3232706 5.166251 1.3291023 1.9396425 6.3272333 -0.026121415 0.15254614 -2.3118079 -3.4543245 -0.040055692 5.9374504 -7.6519346 -3.7691698 -3.5376165 -3.1881418 -3.7141643 6.501506 -5.756122 0.98967177 -3.0152142 -0.9704401 3.97895 4.500182 0.31900808 0.74889576 1.9830093 -2.6520004 3.047442 1.8390822 -0.8802272 0.39847994 -8.287307 -6.3378925 2.4686968 -2.9892385 -2.4002082 5.636334 2.5422685 -4.0160656 1.5969101 1.7647856 6.0685167 5.8389325 -0.04236193 -4.6931076 0.6135889 5.536407 -7.00565 1.1986302 -5.780378 -3.128378 -0.21552594 -3.528681 2.6167288 -8.418285 -3.8129463 -1.8753693 0.41091225 4.5856047 5.055159 1.5043797 0.22973655 1.5676484 7.183529 8.748674 -6.2114654 2.7528958 0.76258725 -2.2245421 -3.0376194 -7.647736 -6.3729644 -4.8198295 3.9003553 3.671309 -5.769283 -0.9338982 -1.876779 3.8128912 0.19211441 2.7083945 -0.11713808 5.5306873 -2.2775164 3.5228405 -3.3378077 1.6562754 -1.4910243 0.7482549 2.6377583	Tetrahydrozoline nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of tetryzoline and nitric acid. It is used as a drug for the temporary relief of discomfort and redness of eyes due to minor eye irritations. It has a role as a vasoconstrictor agent, an ophthalmology drug and a sympathomimetic agent. It contains a tetryzoline(1+).
91820083	1.2075433 14.482039 -0.06353244 -0.69484663 0.40037268 -20.992083 -3.1043944 4.5622854 9.050375 5.4463034 4.091063 -9.372899 -7.4754477 10.118518 1.1978186 -0.8451868 6.6802278 -2.9502409 -25.328417 12.299383 -7.052535 -14.918938 -12.978188 -4.969187 -8.599676 3.5876472 0.23025395 9.086796 -0.27356887 -8.887931 2.244818 -2.6361032 2.8601494 9.853299 15.52431 1.1878568 -1.6633604 8.681733 0.20331779 -2.6361272 -9.952996 7.560593 1.3092624 -1.8691638 -9.06341 -0.7715416 1.1986663 4.74049 -3.6243412 12.165845 10.215719 -2.4696994 6.1307626 3.9336429 8.614745 1.0130129 -1.8810592 4.3921547 -4.98116 -4.879634 5.3485007 -7.006252 5.070404 10.22807 -7.5876355 -1.7134441 5.2091503 4.9509115 1.5226741 -3.4981744 2.0245557 5.023328 -12.576655 3.7834966 0.22309354 -1.2567253 -11.635358 12.603495 2.496297 6.4241385 -7.301977 -9.668907 -1.6629021 4.2275515 2.416591 -4.2268076 9.196841 4.726707 9.916176 -4.8720617 -1.4811478 -4.5512633 0.76198775 2.9011831 -4.087031 1.3096746 8.279066 -1.5338769 -1.7687315 -2.5365283 6.9942045 0.38081688 -13.303725 -2.2383726 7.301485 1.0998895 1.5826044 0.616178 1.5833049 9.447509 -8.516596 -0.60068333 -0.58499205 -1.8360232 17.379288 -6.807687 -2.6272507 2.2207131 11.315964 7.445036 8.110985 0.453405 -17.584251 -3.0026648 8.008987 -13.886533 16.601416 12.175096 -8.1747055 11.10321 2.4720805 5.5851517 -14.975635 13.087836 23.746586 1.0637835 5.7941523 0.45647275 16.85137 12.896815 -1.6091324 -2.2126672 3.0230093 6.5184703 20.765657 -9.168596 -7.6312356 18.737324 -12.233155 2.4898596 9.802745 3.5846455 -15.65496 1.3579609 -0.19717869 8.328282 19.381927 12.220107 14.535471 -8.160521 -11.970873 -2.9290378 -13.678349 -3.7792332 2.4806201 -7.1889 28.741922 6.2620983 -9.22425 -1.8638924 6.2619514 5.2113447 11.320746 -5.516756 -0.6200117 -0.44530845 16.336105 8.522677 -0.6895497 1.9134533 -5.810112 -1.6873473 -9.392214 -0.88727665 7.4696712 -0.2570553 1.4556273 -5.658756 4.784862 -3.0122826 12.811407 4.7504067 3.8955667 0.57684195 -2.224153 8.842096 4.6299095 -0.8049998 0.003154181 -1.1349182 -2.7347074 -3.3858528 6.6904964 11.515441 7.178766 1.5443758 2.0606785 -5.0521436 5.6538997 7.8448935 4.918083 1.8670208 -5.2081175 2.2925606 -0.80755556 7.777497 -1.6698983 2.8800867 5.695828 -3.9951553 -1.1129224 -10.027035 -4.3278074 8.061058 -10.239841 -9.406567 -8.242872 0.6056629 2.0701025 0.64372575 2.833236 6.7242064 0.71849805 2.1308303 -2.4100058 -0.14974609 11.458804 1.0119073 -8.682984 -8.709191 0.80655473 -3.9925227 -5.7919436 -0.004105225 7.6862636 -2.8699422 0.5001934 -5.175608 -2.7632642 -2.0975707 8.311775 5.484246 -1.6905208 5.3730645 4.169379 10.193877 0.561589 -14.89006 -5.0327487 0.9479075 -6.0539956 -4.2187834 0.051629078 2.2517903 3.3027408 -4.985129 6.8017097 2.1476672 5.593552 -1.6121365 0.97578174 5.352109 1.7333279 -1.1856378 16.97484 11.769821 1.3682721 -8.14015 1.2951967 4.787635 1.9810855 -6.636089 -0.9147563 0.70318866 7.5904517 -9.8783655 -4.9154816 -4.8982873 7.7195606 -0.6430714 5.242282 -9.416675 18.925621 -4.9846067 1.1420587 -15.059756 -3.0398743 -2.760266 5.565335 6.772665	CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid is a CMP-sugar having 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid as the sugar component. It has a role as a bacterial metabolite. It derives from an 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid. It is a conjugate acid of a CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonate(1-).
53239776	1.6190197 15.033119 -1.4818093 -22.586428 -8.658745 -24.200907 -5.345854 13.267194 1.4155529 23.54688 18.616674 -16.0819 7.6182737 13.513363 13.583888 -20.601463 15.228978 -3.9874353 -49.602764 -5.3275337 -6.1679516 -27.570007 -20.650679 -26.61498 -19.132778 0.01597862 8.728151 45.877514 -12.471216 -22.428865 -2.9919455 -2.9372694 7.8734727 13.393106 39.33789 12.300439 -4.000818 21.874458 1.3381469 0.5355865 3.4582405 -5.033798 -2.3075109 -19.751081 -24.602158 9.240689 0.71561885 9.142243 -4.67415 26.227823 27.719343 -12.592946 30.80847 22.952955 29.011953 -9.386537 -11.235106 0.0047889277 -8.773657 -19.022087 17.504246 -22.108747 4.246493 31.878817 -14.67932 10.380454 12.185427 -6.341688 22.10199 -7.754694 13.210264 14.963234 -40.157413 10.202168 -8.36525 -2.4038036 -32.94213 15.121317 10.579797 -9.402742 -24.79627 -6.5365634 -12.38167 12.160257 8.499702 -1.971695 13.105002 -2.4229257 24.494465 -8.864766 -5.1156015 10.0776 23.979008 5.974394 -5.4592957 -3.405696 24.59071 1.88359 13.093004 -6.41202 18.494911 -0.6228243 -29.495426 -11.496096 -6.8050056 13.639584 -3.5356333 -6.0462937 16.937357 19.007767 -18.580648 10.157596 -26.00287 -4.6526093 6.32516 -15.43094 -14.865312 11.430832 23.724442 35.389454 32.631763 6.0494165 9.1831665 8.251564 10.900601 -56.411816 38.090694 31.36993 -13.79496 31.030857 15.989203 -2.06966 -35.18097 29.478252 40.743515 -2.6480546 4.3603287 5.7202306 59.595 34.299484 -22.910934 -0.74602306 -2.3374684 21.789562 34.053112 -64.54288 -11.234358 25.709328 -46.63962 6.470644 -6.013406 3.5870905 -47.587444 18.33347 10.710193 -0.5889973 30.473757 40.52965 56.542778 -20.05528 -50.94459 12.426874 -16.531792 -23.578217 13.569691 -6.2327456 26.562073 32.616173 -30.327234 6.798895 19.432793 37.49807 2.8863885 7.6937666 -18.596546 -9.988819 42.513878 32.89553 -13.808061 -17.763378 -8.656217 3.7443533 -27.346188 -2.6907058 21.642763 4.660935 -9.632965 -3.887168 4.0892696 5.336947 6.9747553 39.607185 13.7772665 -5.016061 2.0894983 8.609074 20.16051 2.0703845 5.2355676 13.672196 -6.028998 -1.1865491 18.11441 26.72586 2.5599682 -5.208438 4.905745 -8.2860985 9.254136 10.391506 -15.152272 5.941948 -5.363622 -25.842758 4.796736 -0.30253917 5.9392595 -1.9271336 27.599258 -8.4971485 -3.6225367 22.988146 -19.43243 18.848131 -35.76596 6.3395257 -17.531374 8.570004 1.685337 11.199193 2.4471033 9.7171955 -9.861343 -15.680841 7.82502 4.45494 20.741005 -16.673803 -22.617472 -25.835014 -5.049338 9.8279505 0.1107752 -14.429117 3.6680427 11.312999 1.4352512 -5.217424 -10.149749 19.374414 11.551198 0.38825613 -1.9380734 8.216641 9.810895 0.5093423 13.92681 -28.199533 -12.936042 -4.0155854 -9.33186 -30.64944 -8.83004 -2.3414028 6.1908154 13.949905 15.049111 13.027601 20.840618 -9.869638 -12.138327 -5.310787 14.941691 6.6574287 14.547559 30.82966 -3.265289 -6.2508774 17.261084 6.587202 -24.055136 20.389502 -16.707006 -4.9150314 25.015831 -11.3544235 -7.4627957 -10.214189 35.438717 21.122356 26.96485 4.706772 27.256 3.22327 3.280797 -27.578083 0.7917807 10.279868 13.906935 10.153929	Alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.
71306376	1.8441753 19.568203 3.2229743 -6.142391 0.6100271 -26.821028 -10.377163 3.9374928 1.5197947 15.209412 10.50959 -15.665246 -6.635748 10.612205 6.9269114 -7.390829 8.734441 2.8936043 -40.173187 11.56593 -11.636837 -22.250067 -10.128135 -17.03786 -13.955091 14.682172 1.9887323 22.506805 -3.1745915 -17.884333 1.489324 -11.800836 -1.2194703 16.724348 31.03915 7.6557646 -10.065864 26.934147 -1.0948877 6.676149 -12.89833 -6.163366 2.2160435 -6.6007586 -16.121859 -2.0615535 -2.3001475 8.779611 -2.9885554 29.732607 20.248014 2.1712499 21.041727 6.3230877 20.34074 -5.6495028 -3.1661894 4.0068774 -4.560457 -5.9821296 4.782145 -21.237652 -2.374535 20.91829 0.6299412 -2.4393926 6.826713 7.4624047 7.353408 -16.12897 1.8856608 5.985424 -16.428415 8.758864 1.0861485 -6.166403 -18.256786 24.552052 1.8011491 7.8499103 -12.856808 -9.421566 -0.21991388 13.370455 9.404927 -1.9331582 13.16549 4.330479 24.165213 -19.056026 4.0644884 6.9413157 12.215054 -2.2132945 -4.0388975 -3.8532796 8.399063 3.8801599 3.4276257 -0.23914674 11.266007 -0.48365986 -22.255808 -2.013851 1.3394116 9.888394 2.8856094 -2.9854636 4.341366 17.647852 -13.621643 5.074591 -11.878373 -6.424232 16.13454 -4.9958 -7.7727323 9.940212 18.768995 17.324873 26.636395 3.2102814 -17.817924 -6.1671286 17.685686 -45.192677 30.860317 24.920588 -13.856491 22.720854 18.871399 -5.014978 -17.354645 18.594936 34.765434 5.1360025 13.604287 4.2472606 28.895613 19.449066 -13.194584 -1.3942305 2.5951452 11.762928 36.448833 -24.645119 -12.523051 27.009356 -23.23154 2.5608957 14.580319 -0.027601868 -25.826025 4.5440173 -9.540332 9.754259 25.206333 22.365164 38.69425 -11.351904 -33.633335 7.3677287 -14.724829 -12.552566 18.047884 -2.8376803 34.82882 21.18776 -20.228916 8.869097 11.828927 22.31155 6.864365 1.0882576 -2.6111214 -0.9276123 27.367968 17.32018 -14.615007 -9.443215 -5.9281 7.321644 -19.451612 -1.3065274 12.880505 -1.4875288 -4.947703 -3.022612 9.225528 10.143508 10.0198 22.62358 1.5581937 5.978213 0.56474245 10.537064 10.308032 12.347475 8.75751 7.044796 -7.7832837 -7.7437944 9.394535 17.868502 9.135874 -8.461568 -0.04954292 -5.9850607 0.25650436 6.5529437 -2.9959962 1.55777 4.102062 -19.651508 -1.5215614 5.641388 -8.776679 -5.7412767 14.336994 -14.503554 -4.5281577 3.8590078 -11.274725 15.684547 -29.448643 -7.0641823 -17.76427 1.0156014 -4.3154697 8.24462 9.325129 7.549843 -0.3950656 -10.9380665 -1.5425423 2.87745 32.35004 -3.2920508 -21.507347 -13.6861315 -7.5057387 -7.388326 -2.0929613 -4.366344 9.276416 3.9033744 2.1116846 -7.6855693 -8.41564 6.6982574 16.286762 6.2231874 -11.366726 8.242861 13.860592 4.9348354 15.842967 -22.513727 -18.799923 -5.363085 -3.754284 -14.511998 -2.906136 -5.0237203 4.966522 -4.984346 10.543069 -6.9378567 17.503603 -5.434849 -8.626655 -2.0894876 0.94155 3.5968723 17.160017 30.093307 -3.313384 -10.244001 18.082184 -2.849683 -8.55396 -2.014104 -1.4091028 1.6844133 22.318382 -1.1912402 -5.7973685 -8.776006 22.046473 12.851761 8.578923 -2.2390666 29.839874 -2.1004436 10.915027 -21.339855 9.97094 -5.791041 9.068699 13.688625	Arabidopside D is an arabidopside that is arabidopside B in which the hydrogen of the hydroxy group at position 6 of the beta-D-galactosyl moiety is replaced by an alpha-D-galactosyl group. It is an arabidopside, a beta-D-galactoside, a diester, a glycosylgalactose derivative and a glycoglycerolipid.
20715918	2.3715942 5.3758426 -5.8509173 -5.282296 -3.1623049 -7.0585575 -8.491083 4.0433974 -5.474531 7.043618 6.208395 -9.447784 -2.0352647 1.0242875 -2.9239721 -3.4495678 10.229529 0.67497545 -10.212519 4.6550555 -5.4043074 0.13642862 -6.9269595 -10.95959 -3.0530102 -0.6941877 3.3077955 12.601221 -8.286672 -5.2961216 0.30825326 0.35935944 1.5018407 11.125672 4.5793324 2.0730217 -0.18677121 3.1131299 -0.2619521 3.8164997 -5.482911 1.4377464 0.73078346 -0.39874125 -7.1168942 -1.6011865 2.621456 -4.6034474 -3.052714 3.405893 5.139711 0.7620165 3.2799604 1.6186903 1.2795107 3.8425438 -1.8218715 -1.0292324 -4.3432493 -4.7855577 7.1506 -4.8188543 2.0099773 7.775799 -4.303405 1.6059289 3.8682518 3.0475266 1.2247894 3.9353404 1.2210666 4.7521377 -9.343796 0.76063466 -1.0244881 -3.5647764 -3.6920223 4.419667 7.1194606 8.829062 -7.5854325 -6.6464906 -4.3506656 10.134772 5.0672097 -7.001667 1.5364746 3.077199 11.547555 -5.9276156 -3.450089 0.099936046 -1.9494354 5.7445803 -6.145598 4.211146 -1.4587116 -1.3934997 -1.3458855 3.6878474 3.213389 -2.4205031 -6.1806574 -1.2237004 2.0447097 -0.14434756 -2.707711 -1.9167867 -2.047356 10.266118 -4.2457323 -1.7152541 -6.7691736 -1.2094898 6.569325 -6.1733685 0.94686985 3.8765056 3.408165 6.945877 -0.3250487 -2.7384071 -2.9233778 0.7741255 1.958653 -7.9895873 13.289711 10.359248 1.256221 7.9273252 7.3663354 -2.7723475 -10.166691 10.069983 7.32101 -2.435366 1.9998636 4.931023 10.332415 4.56813 -4.2072015 -5.112268 3.9384973 5.5941706 10.495476 -8.703843 -8.150152 12.813925 -8.084889 1.5823789 3.1879606 -1.8082573 -2.756133 0.5221843 -1.2619088 -0.2209727 5.137988 5.45133 9.562982 -3.9855907 -10.565182 -1.465504 -9.970665 -4.954707 -0.8677738 -7.462385 16.619469 8.260464 -6.997296 -3.6272976 -1.7872232 2.114665 5.9282494 -0.21419352 1.7552882 -3.8192818 6.437297 10.018946 -8.374879 -3.0191088 6.2966657 -1.2017239 -5.6336355 0.94932574 5.3676815 -0.13159665 -1.6516119 0.99630415 1.8700832 5.333591 10.973923 1.8628066 5.1074963 -1.9846365 -4.1557403 4.609211 2.4000592 -0.8812303 3.9605768 1.8153796 -1.452319 -5.4752784 0.49048805 4.738263 -1.7654564 2.3099034 4.595425 0.2909412 3.1466238 5.329246 3.5673487 1.8395616 2.1559815 0.060813546 7.028517 2.727965 -2.2821233 -4.4497533 -0.41484648 3.3408585 5.6119432 -5.0044255 -5.9282846 -1.2094405 -11.292766 -1.2838355 -2.2233682 -3.5733442 -5.659475 3.4384105 -1.7261277 1.4340671 -4.0468664 -1.037075 1.6307008 6.359901 3.1099005 0.083253585 0.06946689 -3.7376647 2.3265836 -2.6210887 -4.726562 -1.022221 -3.7169108 -2.6144595 3.8449066 2.2820761 -4.332753 2.761572 11.916223 5.366299 2.4414005 3.2041507 -4.496864 4.9394765 5.2453938 -8.506062 0.7079829 -4.73036 -1.0603806 -3.8978803 -4.853889 -0.5939158 -2.2283952 -1.0903279 -0.082688496 3.664662 6.161927 0.6165757 -4.455662 -1.092256 3.012141 4.59989 6.8995566 -3.6264625 -5.627126 -1.0928018 -5.2781043 -0.80076444 -10.144016 -2.1347497 -4.606977 -1.3392223 4.67435 -3.9759007 -0.55828846 -0.66779554 3.7875395 -0.7255628 7.4013553 -6.0293922 11.109002 -3.95546 0.38024122 -11.431814 2.8198967 2.7688208 2.6070917 4.974175	1-(4-tert-butylcarbamoylpiperazin-1-ylcarbonyl)-3-(3-guanidinopropyl)-4-oxoazetidine-2-carboxylic acid is an azetidinecarboxylic acid that consists of 4-oxoazetidine-2-carboxylic acid bearing tert-butylcarbamoyl)piperazin-1-ylcarbonyl and 3-guanidinopropyl groups at positions 1 and 3 respectively. It is a member of guanidines, an azetidinecarboxylic acid, a N-carbamoylpiperazine and a beta-lactam.
8452	2.4738843 2.2108727 -1.5943681 0.11915126 -1.5610378 0.56279016 -1.5841725 0.020070672 -1.0661091 1.0961736 1.6201427 -1.3255372 -0.05590541 3.4436967 -0.7564386 0.54108965 3.0980523 0.5604386 -0.23069721 1.4946014 -1.6765003 0.21491855 -2.6172414 -0.06374632 -1.0157074 0.28200126 -0.06910734 3.3569224 0.3946035 -0.29816037 0.4317664 0.12900999 0.4532327 1.8314121 2.990592 -0.6290057 0.27619648 -0.21597719 -0.32311842 0.0052179787 -2.0452957 0.15622808 3.1601603 -0.13392997 -0.42050368 -0.4339713 1.3791946 -1.1260651 -1.9550365 0.12871554 1.5790166 0.04917808 -0.42606294 0.23909017 -0.5747494 1.9571391 0.21418977 0.68157095 -0.8915296 0.3215631 0.91802305 -0.78022623 -1.5626823 0.68426883 0.13061646 0.55342895 0.12350883 1.8984435 0.56244224 -0.86939824 -0.121508285 0.72432065 0.873453 -1.4128673 1.8087088 -1.3206356 0.10705301 3.4685454 1.9581094 1.4437629 -1.5673425 -1.8359994 -0.41376427 2.705775 1.4315674 -1.8420107 -0.074187815 -1.5614039 4.804796 -2.7203774 0.8528077 -1.1230547 -1.5812325 0.8902284 -1.7438474 2.4312785 -1.0190175 -0.9429077 -1.3758476 0.08571944 -0.059040293 -3.343709 -2.488417 -0.47241402 1.8563557 0.32478142 -1.9852812 -1.3434079 -1.5775385 1.8880299 -1.485513 -0.09484035 1.3487645 0.26574787 2.030174 -1.172208 0.05208093 -0.9186328 1.8460848 2.1859784 -0.36466217 0.81775916 -1.4773291 -1.1094481 2.0912118 -1.9357238 2.41648 0.7074105 0.3014976 2.7006416 1.1725396 1.3693988 -3.572879 1.3679001 3.0498414 0.80953604 2.0050476 1.2812369 1.0980413 2.4366887 -0.13187158 -0.4021542 0.26811972 2.6333528 -0.77013797 0.7165181 -2.1363933 2.3452046 0.44105777 0.22464317 -1.3352681 -0.23371941 -1.7289534 0.021103844 -0.28510588 -1.4596556 1.1659583 0.008908965 0.50795597 -1.1959541 -0.88506997 0.19150895 -3.3297026 -1.2400029 -2.192857 -2.0296175 1.331647 0.872354 -0.11490664 -0.9766872 -1.9950578 -0.34147304 0.7384511 -0.19439785 -1.0181803 -0.42075023 -1.9955189 1.0237974 -0.49298126 1.3947617 1.0452564 0.3852568 -1.6348753 0.80945176 1.2858341 -0.4927958 0.5188775 0.42399275 -1.0071067 0.5394876 1.7699001 1.3857458 3.001962 -1.3481239 -1.5113143 0.79289186 1.417646 -0.52866405 -0.23253423 0.7412938 1.6588871 -0.56112635 1.3183457 1.9418892 1.4916122 1.9764764 0.7470156 -0.3222064 -0.4472136 2.1334348 0.6271495 -0.6208992 -0.22326526 0.25292334 1.9709785 -0.03629282 0.11778482 -2.5069497 -1.0668914 1.0687217 1.8749263 -1.6358606 -0.9224628 -0.7851785 -0.16089068 -1.3885714 0.057915512 -0.8844092 -0.86268723 -0.3625616 -1.2214792 -1.462477 1.6308857 0.4324788 0.104591474 1.2800062 0.41304874 0.2414518 0.74609065 -1.7240052 -1.7872732 -2.4798877 -2.6799414 0.5663733 -2.4308581 -0.23580064 2.0952868 1.176481 -0.5223416 -0.69072753 1.3720417 0.86188745 1.3388627 0.28342527 -0.9434385 1.5943702 1.6888046 -1.3200576 0.31825018 -1.2806008 -2.6202028 0.7957666 -1.3591074 0.8069428 -3.0293689 -1.906925 -0.2777948 -0.7947799 1.8171798 1.6704714 0.4379077 0.2570396 -0.4218806 2.6180363 1.459992 -1.5538242 -0.73708934 -1.3020567 -1.9607521 -2.6396685 -3.0779743 -2.0526211 -1.3949956 0.52465963 0.41258213 -2.6933665 -1.784131 -1.2557764 1.6274929 1.1112144 -0.11445432 -0.31900653 1.510664 0.8759766 -0.34967083 -2.074107 0.96419656 -1.1847757 -1.6489512 1.6820505	Cyclopentanone is a cyclic ketone that consists of cyclopentane bearing a single oxo substituent. It has a role as a Maillard reaction product.
91861338	-2.1415658 5.7325587 2.8643577 -0.0075678974 0.2597891 -15.910664 1.7442667 -1.3687952 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.5693817 4.1598706 -0.91398644 4.832706 -6.6453137 -19.856472 8.586226 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0.8487171 2.3257954 6.847143 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.43328 2.3817832 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633098 4.9739304 -0.2863654 16.601706 4.9956794 -2.291647 7.808334 -0.5915653 11.877016 1.086219 -3.6905894 7.6389885 -2.7648544 -0.8725941 3.1252842 -5.8152423 0.50751036 4.383422 -4.437411 -0.54989594 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.73656255 1.8447189 -6.80175 -5.4346294 -3.7967372 2.223591 3.5902524 -1.2844388 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.043358184 8.8116045 3.7954543 -0.40315825 2.1368506 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.6749847 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.32535 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997386 -5.7168937 -0.2704389 4.017728 -1.5704203 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.3643928 -2.460676 1.290933 8.137972 8.710623 -1.921868 -0.29101905 -9.155352 1.3946896 -8.078786 -0.42089662 0.3279086 -3.907982 2.8614953 -6.4648128 2.2520626 -1.2114959 4.9758472 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600442 6.1438656 2.0800614 -1.5055801 -6.408724 -2.9119558 -4.565031 6.165231 -0.75674176 1.0560912 3.137231 -5.600255 -1.9175832 -2.312533 0.45931488 7.398263 -2.7152824 -8.305139 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587892 8.599746 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511875 -1.9634635 -0.5530569 7.0604153 2.4884422 1.3616647 -5.3159018 -1.6002141 -2.83245 2.7711594 2.6155043 -5.8709855 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.312571 4.0227675 -6.888741 -3.7220259 1.6996773 -0.09850152 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.7736871 -0.113977045 0.11418322 0.258599 11.545533 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781816 0.26579568 7.218932 -6.6903243 -5.2253346 -4.1757736 9.667438 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Alpha-L-Fucp-(1->2)-alpha-L-Galp is a disaccharide that is alpha-L-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-L-fucopyranoside It is a glycoside and a glycosylgalactose. It derives from an alpha-L-fucose and an alpha-L-galactose.
68490	-0.95382303 3.4115736 -0.053221874 -2.232745 -0.2811562 -4.796825 -2.7869272 1.9471864 -2.647904 2.1981423 2.2067926 -2.1035652 -0.23516259 0.8362993 1.3288414 -1.3727643 1.5552806 0.742858 -3.7752507 1.856297 -1.8538928 -1.0741849 -0.48477194 -3.2638268 0.41267827 -0.55306745 -0.10257813 3.5409524 -0.8784585 -2.9211855 -1.5462497 -2.1149347 0.99964356 1.0005336 0.048032876 2.897532 1.5392553 1.7292192 -0.16729584 1.4777724 -2.146234 1.392082 1.3896565 -1.745194 -2.138111 -0.6882994 2.832871 -0.30654708 -1.233163 1.9407741 3.5611303 0.44004261 1.4310765 1.0340351 -1.0397587 -1.2435843 -1.4670109 -2.6579967 -2.235804 -0.06601556 0.28506038 -0.7921885 0.34191716 0.7141532 -1.0179827 1.6863272 -0.5721677 -0.38532183 -0.4626756 1.6759596 0.02430749 2.3833725 -1.1835082 1.0125635 -0.9457771 -0.876153 -1.9093567 2.1301036 0.815827 2.5411441 0.7194982 -1.9642432 0.37237698 0.19277892 -0.8499919 -1.4057333 1.8392437 -1.2738252 3.005358 0.2674898 -0.20900983 -2.6760504 0.32722202 1.3997111 0.4879102 0.55135316 -0.18651637 -0.2351405 -3.6238008 -0.8328314 -1.2460493 -0.5963758 -2.4508293 -1.9477313 0.68609744 0.12955321 -0.31447542 -1.6059073 0.92676604 0.9293672 0.16035055 -2.7305415 -2.350263 -1.1512341 3.247929 -1.9775205 2.0986185 1.4921281 -0.18133935 2.6245944 0.05492569 -0.4136114 -2.3131068 -0.2194616 2.8827982 -2.5479245 1.7672403 2.9357407 0.7715892 0.709983 2.8009138 0.8683269 -4.0022473 1.8229222 2.589823 1.7143275 -1.6024176 -2.2242646 1.5450124 2.271103 -1.5726415 0.110755876 -0.06465443 2.0303714 5.314289 -3.8669953 -0.79039 1.2729893 -2.8232446 1.6848812 4.4914846 -2.493958 -5.4064484 0.7925953 -0.13698776 0.3610245 2.4171476 0.27856284 1.6549922 -3.4367492 -1.6173398 -0.51254666 -1.375164 -2.01209 1.5797076 -1.4196115 5.5132804 1.5787743 -2.7752197 -1.4071378 -0.29206684 -0.6095333 3.2914283 -0.008551344 1.1919802 -1.897586 2.8842294 1.2195799 -3.3404362 -1.3832815 3.8607144 -0.40569153 -3.1620908 0.10677257 1.6888303 0.70685154 -3.1737359 1.5601633 -1.1930258 0.47502172 3.3852232 -0.51256263 -0.19864284 -1.299592 -3.2178528 -0.67244476 3.2798576 0.97635794 -0.5334012 0.023076527 -1.0230604 -4.3895335 0.8464588 2.3416018 0.6950235 0.1936142 1.563061 -0.62263405 3.0473034 2.451906 0.07437588 3.1955302 0.5274609 -0.38492197 2.3144429 -0.022620149 -2.1384978 0.95098376 1.1123763 -1.5878747 1.2569757 -1.6347218 -3.1269016 -0.804428 -3.9926767 1.0623493 1.9661175 0.39741564 -0.18322471 -0.7998914 1.1808913 3.6615992 -0.0078785345 -0.5384139 -0.96671534 -0.11353725 -0.973037 -0.39324933 -0.40964195 -1.1483411 -0.33529767 -1.3782111 -2.0163894 0.33156615 -0.559558 -1.9548768 0.99394375 0.3825057 -2.7479105 1.6635857 2.097795 3.2500203 1.3589357 -1.143673 -1.6194586 -0.11020369 1.5028328 -1.7466248 0.1353108 -2.6399386 -1.3371453 -2.3225868 -1.8940411 0.66141766 -1.8583344 -0.8848289 -0.67978144 0.8339906 0.5807259 0.7523069 0.45432556 -0.5564897 0.95621467 3.509072 4.726538 -0.7050861 0.43492112 1.2948581 -0.60372514 0.2229023 -3.1652467 -2.1784024 -1.9370685 2.0833015 1.4844164 -1.354163 2.1396008 -0.24083117 2.2770004 -0.37639305 1.8126018 0.87841034 2.8497488 -1.0816789 0.83462566 -2.552726 1.0971645 -0.059351437 1.3212326 3.3504891	2-hydroxyacetophenone is a monohydroxyacetophenone that is acetophenone in which one of the methyl hydrogens has been replaced by a hydroxy group. It is a primary alcohol, a primary alpha-hydroxy ketone and a monohydroxyacetophenone.
3681	2.3559148 4.6280265 2.2759502 -7.5437145 2.5855904 -3.8940387 -2.6774542 5.3405366 -5.344696 3.0652337 5.845668 -8.335105 -0.5312129 -3.1487143 -2.1654544 -3.3116176 -2.6318724 5.0388036 -9.82481 -0.47797686 -6.312202 -3.6559052 0.0056257844 -13.404048 -2.6070442 7.5040674 0.30409548 8.085365 -5.766856 -4.612555 1.865698 -4.7393804 -2.061799 5.732897 6.805954 5.957498 -5.5455675 15.199496 -3.3785083 5.7200484 -3.2081027 -9.260116 -1.3116636 -2.454194 -9.228939 -0.327313 -2.4775465 3.583507 -0.24142033 8.231147 6.7479153 3.7942739 5.6161075 4.3280783 4.3072476 -7.4305077 2.429118 -0.5827158 0.36092836 -3.9639554 -2.047849 -11.442556 2.5598469 13.005758 6.9956226 -0.14279662 -0.1770722 -2.7931695 2.7190962 -1.0285778 -0.8724997 -1.7513595 -3.5392106 6.388344 -2.5847595 1.1805241 -0.5486558 6.8337216 1.3236411 1.3668303 -7.378265 -1.7523924 1.1153246 5.975719 2.2063527 -0.9579912 4.8645225 4.2307496 14.495276 -5.3705187 2.206509 5.768356 4.7001047 -2.1079197 1.0949332 -0.52138734 0.96721935 -0.2709869 5.7951574 8.297971 6.18679 4.858601 -5.0890737 -1.5674202 -8.079964 4.989106 1.8132663 3.074941 3.2054715 9.409953 -5.3294854 5.316712 -8.250699 -1.736098 2.8090076 -1.5422746 -2.7876053 3.8338935 5.8564224 9.583616 11.562172 4.526836 -9.034351 -0.9395212 3.6178293 -14.646494 7.4621367 10.591819 0.8841517 6.0776863 11.619956 -7.3081307 -4.1830897 5.439654 7.4689264 -2.0213082 3.9737208 3.232574 13.978998 -0.81390977 -8.527775 1.2863189 0.48268116 4.6416664 12.303515 -15.306175 -5.1615767 12.155274 -8.5842495 2.2134514 4.105264 0.75453293 -6.1207604 3.0970106 -6.0114617 4.506287 6.7366676 11.595909 15.008493 -0.60322183 -9.239227 1.0836992 -6.480283 -7.418911 8.76037 1.7279269 7.050673 8.1468115 -4.6179132 8.498721 5.1712646 9.138987 -0.9637036 -1.0729973 -3.214035 -0.726073 14.554618 5.633785 -12.716004 -13.820034 0.11661743 1.3615415 -5.3087907 1.3019139 7.110734 4.729069 -0.8522023 1.123469 5.8788753 8.686985 2.1228569 12.638859 -4.0085588 0.34707358 -0.48227775 1.486815 0.051744796 6.9319725 4.976544 1.8668518 -6.7464356 -0.9967379 3.4216712 4.0763483 2.9433234 -8.088368 -0.45321167 -0.30816692 -1.1542524 1.1859758 -4.25087 -1.7351412 4.7680445 -9.235448 -1.2862211 -0.35815793 -7.26137 -0.69949424 8.943818 -4.4683356 -3.0886664 5.7155147 -4.0449123 5.3958836 -18.859104 1.2364486 -5.0893254 0.7980645 -6.1264334 7.3142447 0.039838582 2.424466 -5.178266 -4.770026 0.9389373 -0.145997 11.539105 1.3391112 -5.2862997 1.1164382 -0.014928758 -3.4757667 4.28635 -3.2875185 5.6809316 4.150501 2.3165035 -2.965837 -3.6904566 7.987731 5.5535827 -0.56161976 -0.27276802 1.7577932 1.2570099 -3.9717345 5.459151 -9.146916 -6.7580676 -3.2630174 1.3751875 -5.6512513 0.49278665 -4.725672 6.9394655 -0.75863034 0.7439896 -7.0179644 7.608942 -3.754411 -4.4829664 -3.848107 0.20131356 1.0934672 2.8721826 12.686822 -4.5292487 -6.326533 7.8318563 -3.49356 -4.6184382 -2.2007978 -3.420701 -3.002327 10.293318 3.1422343 1.5572692 -0.28672358 6.774403 5.613397 7.0249662 2.3085716 7.6747355 -0.9033865 4.6235404 -9.063653 4.4187613 -0.47393167 4.3507686 5.9640684	Batilol is an alkylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding octadecyl ether. It is used in cosmetics as a stabilising ingredient and skin-conditioning agent.
24755501	0.18482849 3.4795752 0.6738243 -2.1407812 -3.1956213 -5.7706532 -0.74799424 1.1164974 -0.79708904 0.5598872 2.994847 -3.5787206 -0.043204002 -0.2331496 -1.1708555 -0.48110676 -1.3815379 -0.39554927 -4.9778905 2.362081 -3.9899282 -4.5409327 -1.5683405 -3.4104383 -2.2320619 1.1410952 1.613099 1.5846599 -1.2884164 -3.115416 -1.0374143 -3.0150864 0.1131402 2.3959885 1.9126923 3.0036807 -0.78098506 2.1831198 -0.6622313 5.095599 -2.7896717 0.14302117 -0.57247776 -0.39446595 -1.9935483 1.5356499 0.2838692 0.82576895 -2.6088257 2.1504364 3.9173129 1.2008762 0.19169515 1.9675936 3.0028853 0.71188813 1.0032182 1.2521281 -0.34156218 -0.2911554 -0.22398913 -2.286926 1.3672867 2.3612063 -1.8767191 1.4310116 2.8665342 0.70413446 -0.08765663 0.38122964 2.0632465 3.2788553 -2.4632556 -0.67643714 -2.552333 -1.3708315 -2.6154149 -0.4833168 -0.17048621 2.5396814 -2.6575344 -3.3459156 -0.5971136 1.121955 1.0999513 -3.2613447 -0.4884283 3.383222 1.8594745 1.0977788 -0.42367005 -1.3602839 -0.8569029 2.2674146 -0.642401 2.6305556 0.88053095 -0.7196068 -2.8498662 -0.11834972 2.3717074 -0.6911767 -2.7733858 -3.1489048 -0.35480207 -2.0364954 -2.9327738 1.3344972 -0.64209247 0.7842162 -0.715599 -2.8059528 -1.3739324 0.301822 1.6538397 -0.6108612 0.10064894 1.4777235 1.8671584 1.5508541 1.2980337 -0.052126583 -2.9090493 -1.6472263 0.2934307 -1.3499405 3.3216164 4.887967 -1.2537609 -0.30400434 2.5370364 1.3011584 -3.3856196 1.4224945 3.5313725 0.08559397 -0.34575212 -0.7782143 5.7944818 -0.6763355 -0.97525823 -0.14494728 -0.22379631 3.189828 4.8910046 -4.726853 -0.72538334 1.4324497 0.7521826 0.4638169 0.01429829 0.22718689 -3.8021839 -0.27848792 1.8096025 1.2041479 4.183399 1.3403721 1.8687388 -0.20771097 -3.5289035 1.1555561 0.09108424 -2.5428636 0.32079 -2.8223162 5.0239162 0.7213842 -1.8707551 0.80499685 -0.7070832 2.6551588 1.4932277 -0.24644001 -0.9422101 0.019923463 5.281944 4.087224 -1.6770365 -4.447506 1.5656313 -1.2720151 -4.541163 1.4993051 1.039693 -0.0039402246 -1.8499198 0.10565466 2.0872982 1.6012231 3.0855057 3.887686 1.9514215 -1.3818592 -0.93369156 1.2917513 2.2133398 1.037333 -0.59056795 -1.869856 -2.315588 1.0715923 1.4583098 1.9777031 0.7546433 -0.8374147 1.4778711 0.8157621 2.7602649 1.7789317 1.8842093 -0.85587746 -0.44626993 1.0451047 2.1070974 0.9837041 -3.5041673 -1.0796475 2.490907 -0.30668962 -0.63153076 1.2349162 -1.4000819 2.1955497 -4.5802474 -0.6092812 -1.1673005 1.9538063 -2.5728016 1.9522064 0.81156516 2.7791812 -2.0772557 -0.18807009 1.6813314 -1.7635695 1.1150725 -1.0243673 -1.5036644 -1.0827202 0.4884555 0.12220437 -0.21181266 -0.13927774 2.8415792 -1.775281 -1.2791318 0.37698165 -1.7053802 0.51821136 3.4743998 1.8256767 -1.5955038 2.7802289 -1.2396424 -0.26535374 2.1375346 -1.8339103 0.9584953 1.243046 1.1831163 -2.8022304 0.06338987 -0.7943196 -0.94015455 1.170845 2.1684299 -0.08256507 3.0247996 -3.097998 0.791954 0.3012092 0.34033483 2.8551738 4.238491 2.1433058 0.40415448 -2.0970109 -1.7253107 -0.7833351 -1.5430588 -0.14787447 -0.27843225 0.48042268 3.7745543 -0.8545519 -0.27379087 0.4542886 2.0314255 0.72741795 4.8848586 -1.1267601 3.2970722 -3.8509216 -1.5334228 -3.455158 -1.8311591 -0.057411805 4.1626673 1.202457	D-tartrate(1-) is a tartrate(1-). It is a conjugate base of a D-tartaric acid. It is a conjugate acid of a D-tartrate(2-). It is an enantiomer of a L-tartrate(1-).
49852317	1.6606166 10.279826 1.4264799 -1.4771175 4.48149 -16.542696 -5.8345747 8.139905 8.112591 6.0904245 7.6282444 -10.654823 -5.1508017 10.471073 6.2333016 -4.2799106 0.9422525 -2.4330277 -20.191336 7.326991 -10.66697 -7.7224383 -11.854988 -4.0342555 -8.214328 0.2869074 -2.7710736 6.6139636 -1.983609 -7.650585 0.8370299 1.0035638 1.8649309 5.3304687 11.546539 0.77202964 -0.0344972 8.11649 2.5781791 -4.689959 -7.029993 1.958055 -1.4573015 -0.7007748 -7.083553 0.26380354 4.8948503 -0.17173275 -1.1960374 6.5375834 9.228617 -2.4050817 7.218719 5.476396 6.8671803 -1.6221077 -2.8906016 -1.863491 -6.475644 -5.6949224 2.1359496 -3.8231964 2.5436068 1.8005624 -6.1631346 0.22764446 2.4492543 1.9151274 1.6544825 1.1000556 1.0293181 -0.028293237 -7.412855 1.4655681 -2.325904 -0.11440942 -10.769529 8.72094 4.1963873 5.31301 -1.3485243 -5.888872 -0.044760812 4.1728764 -0.98491657 0.36612752 6.6386046 3.9697776 6.5706983 -5.784991 -2.1056764 -3.0822828 0.3312757 -0.94670254 -3.768123 -0.4296037 8.8013315 -1.7295555 -0.20323384 -0.38301402 0.9221041 1.9682181 -9.452041 1.7235014 3.6087372 -1.4509921 3.381524 -2.5716588 3.2744658 7.315913 -10.001864 0.31265712 -1.20284 -3.946981 12.093988 -1.2056721 0.058515124 0.92707336 9.876312 7.927646 11.680656 -2.197637 -16.076792 -2.5650742 8.224402 -10.096282 17.204561 5.2859707 -2.300458 8.515317 2.8267581 1.5181485 -8.472309 10.546328 15.532333 2.7562172 7.3366046 -3.4140534 11.054577 10.492502 -0.08243477 -2.6399097 3.0659194 5.6192274 15.657609 -5.0956903 -4.1003666 14.805442 -11.342714 0.28162843 10.77058 -0.56769586 -12.038455 -2.3235579 -1.7763854 3.3150876 11.124168 7.6458964 10.021809 -4.2756715 -4.755255 -0.20221332 -12.502249 -1.8542349 3.6392765 -8.990748 19.016834 4.195544 -6.130005 -1.6903082 5.685701 1.4895561 9.837374 -6.0636644 1.9162122 -1.1374876 7.773239 2.6215725 5.1123953 1.5921077 -2.8509533 3.1708536 -2.1845627 -4.5353293 7.056405 -1.4347262 -0.041145563 -2.3037126 0.37883133 -3.7671523 11.422093 3.3383114 0.911095 1.0416261 -4.9613833 0.7400676 -0.9027014 -4.288435 -2.2588978 -1.8758974 -1.1725023 -7.1597533 7.501312 10.438523 4.180713 3.9380922 0.6188548 -4.7395144 7.002341 8.834508 0.024568424 2.4218805 -2.4695516 7.028203 -1.5815973 7.353265 2.7216167 4.2661448 1.6155993 -3.210952 -2.1035223 -13.016682 -5.392443 2.8085814 -5.078346 -8.906008 -1.2366203 -3.4705293 4.416815 -3.732542 -1.2187849 7.931552 0.66758287 0.63060564 -0.84146494 1.0849423 9.149499 -1.0605743 -3.0307121 -3.7100847 1.7866082 -6.4643807 -4.4066195 -1.6852883 5.346695 0.8261676 3.6337817 -4.6282225 -1.3305134 -3.5119636 3.8605826 5.5662518 4.41734 0.012584001 -0.28683707 7.180791 -1.5278078 -13.087507 -3.5616386 -2.793049 -2.9893625 -3.1475697 1.5973017 3.2934504 1.1437232 -4.2771454 0.5052937 4.1371636 0.6756233 2.3456955 1.5165324 3.5772805 5.424264 1.2044334 15.212173 2.5538967 4.6250386 -6.4936295 1.5754132 2.4727635 1.9709766 -6.2913165 -3.09022 1.2167503 7.2295647 -9.832396 0.80480754 -6.4284625 4.706176 -2.9132466 7.4727683 -1.5478513 9.268518 -4.7263217 2.1883454 -7.024149 -3.6696212 2.242701 2.01462 3.1101446	5'-adenylyl sulfate(2-) is an organic dianion arising from deprotonation of the phosphate and sufate groups of 5'-adenylyl sulfate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organosulfate oxoanion and an organophosphate oxoanion. It is a conjugate base of a 5'-adenylyl sulfate.
5280680	0.84808636 1.9459913 -0.89889336 -3.179541 -4.3043857 -2.0224729 -1.9718798 0.58799416 -3.3971357 4.4737763 3.7659297 -3.3611834 3.011427 3.0407996 0.76962936 -1.9493561 2.635681 -1.4848527 -4.1953845 0.3833733 -2.1871278 -3.0084236 -3.2372866 -3.5369136 -4.1549926 -1.2955456 1.8675946 7.877692 -1.114524 -2.3043332 -0.42467004 -1.1651118 -1.9009054 1.5242426 5.894367 2.661908 -0.2608605 0.94190943 -0.40663916 1.8259926 1.608368 -1.3187232 1.3016359 -1.3650222 -1.6768492 -0.020413555 1.0062151 -1.2475756 -0.65606254 1.2695514 4.7350698 -0.8625405 2.0914228 2.2245638 1.7172518 0.49465913 -0.5388541 0.39598614 0.45315263 -1.4101506 0.85840195 -2.5551822 -0.4924702 5.50288 -2.036147 3.0349712 2.321591 0.6923849 3.0777664 -2.0713658 1.68084 3.4246633 -4.6981373 -0.74265724 -1.5350157 -0.8613156 -4.471727 2.4464612 1.468594 2.0950458 -3.2286897 0.41792354 -0.6724648 3.3743012 1.3538412 -2.0037818 -0.81435657 -1.3804417 4.0050263 -0.84501594 -1.1979979 1.2564248 1.8521703 2.0918372 -1.5569843 1.3136212 1.0979605 -0.24239123 -0.9351933 -0.2652021 2.3485367 -2.2723703 -2.6970835 -1.5134509 -1.8941089 0.18975239 -2.7765641 -0.80353874 1.0356771 1.7078683 -1.8883605 -1.4565492 -4.7850804 -0.45354176 -1.6639214 -1.3474768 -0.96598154 1.9166756 1.9818671 3.7907197 1.8888943 0.3969862 2.6804698 0.35192028 0.7761974 -5.236259 3.9405236 3.188761 -0.9219645 0.44336846 2.9066005 -1.2293874 -4.860875 1.6767547 1.3444427 -0.81706846 -0.87315977 0.6933566 6.4942765 1.7484788 -2.3296406 -0.22613075 -1.4241058 3.1228771 2.2233658 -7.98441 -1.034043 1.2728258 -3.274967 -0.53482485 -3.126359 -0.891906 -5.085849 2.8866725 4.1809645 -2.3649738 -0.25830856 3.7083604 3.750124 -2.033572 -3.30208 3.317173 0.9981407 -4.1258945 -1.4099782 0.28439528 0.7114117 3.428144 -2.2376945 -0.11281292 -1.2129167 4.3580155 -0.7459983 1.7134511 -2.0554104 -1.9863863 3.7965422 3.1174207 -1.6020511 -3.0072265 1.990939 0.55251867 -2.61256 -0.23765263 2.496418 0.13584171 -4.7033706 0.615039 0.5866426 1.5779282 2.2899458 4.5567718 2.3878868 -2.6093109 1.1436116 0.19801663 4.3888507 0.1583353 2.066735 2.027598 -0.8455175 0.2631066 1.6997242 2.4110622 -1.3816279 -0.60520333 2.4730277 -1.3136384 2.6683493 0.51908267 -0.6022339 0.30842075 -0.20147714 -2.577769 1.2084095 -0.7337527 0.46882552 -1.8653432 2.8864913 0.6212177 -0.2604529 3.51219 -2.3824003 1.5807133 -4.5250206 2.7132995 -1.496965 1.7116479 -2.259611 2.9924264 0.6155491 1.5848548 -0.08797476 -3.1020093 3.3301647 -0.39956385 0.16152015 -2.4825141 -1.5927775 -3.5536764 -1.6517167 2.4346128 1.5452492 -1.9633306 -0.8203279 1.1696124 -2.2525716 0.53424877 -2.439203 1.1348053 1.4737155 0.8864244 -0.16822922 0.5236542 1.000458 -1.0085974 2.3882468 -0.919728 0.46845248 0.670354 -0.6386523 -2.0879219 -2.0623224 -1.9516932 -1.6835378 3.0394797 3.098087 1.1821287 1.9572784 -0.7912468 -2.8562925 -1.6517215 0.11520791 1.8340354 0.07777314 -0.3537756 1.0018375 2.6250103 1.0156405 -1.8365414 -6.3906674 3.2192173 -2.8546674 1.2761242 1.4188776 -0.40078175 -2.1118402 -0.19011638 2.7970645 2.3935215 3.6441915 1.4394408 2.225381 -0.3144377 -2.0780106 -2.9589968 -0.4617571 1.0479373 0.73375297 1.495295	(2Z)-5-isopropyl-2-methylhexa-2,5-dienal is a hexadienal that is hexa-2,5-dienal substituted by a an isopropyl group at position 5 and a methy group at position 2 (the 2Z-stereoisomer).
72193662	-5.6428614 15.464013 5.1955733 -4.2531013 0.18419318 -37.816746 -9.387588 1.8986421 13.647795 7.154071 14.436778 -21.478304 -9.570582 27.826546 16.873272 -4.3770685 14.467547 -8.795053 -48.96026 23.100826 -11.23225 -23.514433 -9.689951 -17.153177 -11.872214 2.7927465 1.5703683 21.920738 -2.215105 -10.647915 3.836352 -3.1750731 11.541257 16.394165 23.945045 5.66062 -3.349747 14.9872675 6.456557 -2.7282197 -15.3000765 7.84451 -6.382695 -10.889294 2.3916283 -5.5518603 10.523131 -0.6772517 2.4044397 32.31658 19.083532 -4.7433233 14.332148 6.2079997 16.63839 2.9383512 -13.592505 4.267048 -9.016049 -4.164062 -1.663089 -11.535832 -5.3456855 10.14241 -6.1145177 -2.0726411 6.075418 7.6772504 -1.1993232 -5.397039 6.46723 3.4599779 -11.900769 8.502594 -3.8404024 -12.304505 -32.1113 32.1327 10.419246 14.993324 -8.20401 -17.148376 -5.739617 3.0145156 7.1247263 -3.5983005 6.0694656 -1.8082483 24.00747 -11.842149 -3.6846008 -11.890558 0.21891212 2.4054153 3.8865578 -5.6434717 14.096941 4.496003 -6.113172 -3.9093487 10.120632 -12.13858 -26.251974 -3.398099 17.084524 9.641505 1.1362369 -7.1247673 7.249685 3.628685 -13.831461 4.675789 -0.54220617 -5.8252244 29.49675 -16.207277 -5.098294 5.530475 17.086966 18.43138 20.231485 2.013377 -19.816217 -8.793503 18.147083 -35.503105 26.721169 18.150007 -23.831947 12.469372 2.9620094 6.2636337 -25.021568 18.595482 41.12543 14.963738 5.368806 -10.242717 21.730738 28.273575 -13.937239 -2.3460186 2.3978195 11.024108 42.05007 -19.53266 -12.390574 19.036875 -22.777832 4.4620605 24.88623 -0.7231667 -33.366604 8.143369 -6.3407483 13.242274 28.567936 11.844174 24.522234 -18.725838 -27.194859 3.6873724 -10.790417 -6.2945976 23.548916 -8.27649 49.39627 18.346037 -15.2467575 -6.132614 10.061258 17.889944 18.608582 -6.607671 0.5349072 0.88668215 21.457495 15.294715 -10.246993 4.090167 -6.097277 -0.6890656 -25.78169 -6.322502 7.6150956 -8.978221 -5.001541 -5.84254 1.6501633 -0.16527708 14.860681 4.1125455 4.7607584 8.45309 -7.8170047 9.325741 8.635916 -2.480126 1.1892147 0.4529218 5.03401 -11.639104 9.772179 19.608562 6.002102 -2.554173 -6.590458 -2.8566628 7.6625915 12.961349 -1.5800081 6.5151143 -7.595864 -5.635596 0.57725286 12.095799 -3.3647542 7.737238 5.8683715 -13.239267 2.2852292 -14.439704 -11.308967 8.632273 -12.998892 -13.401837 -0.08775574 -2.003647 8.856305 -3.1853132 8.221976 18.487694 6.5807705 -1.6908661 -10.375455 -0.5191944 11.035658 0.17935714 -17.314371 -10.669211 -4.864339 -13.382786 -8.545736 -2.1703224 13.2904625 1.6124547 5.4658194 -8.899177 -7.630226 0.5721848 4.590797 13.733318 0.014571041 6.8361096 3.072556 9.6218405 4.152084 -26.155731 -6.6360025 -5.9110622 -10.607393 -15.301224 -4.3936877 6.3103876 -9.535581 -3.419879 6.628846 6.0890326 10.064703 6.383727 6.210704 -5.1777143 1.6495987 16.04056 32.09127 15.614645 6.466982 0.8347675 12.58405 4.989413 -13.6462555 -13.6601515 -9.007906 10.011698 20.00464 -15.530143 -0.0010815859 -7.996501 24.479149 7.4050922 3.8872836 -3.9168415 32.506897 -5.0271235 10.496627 -22.175568 0.11908591 -7.7908 12.742215 13.389816	4'-O-beta-glucosyl-7-O-(6-O-sinapoylglucosyl)isovitexin is a C-glycosyl compound that is isovitexin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively It has a role as a metabolite. It is a C-glycosyl compound, a monohydroxyflavone, a cinnamate ester, a glycosyloxyflavone and a beta-D-glucoside. It derives from a trans-sinapic acid and an isovitexin.
86289887	-0.49305382 7.4444575 -1.5965042 -4.2913203 0.11066207 -12.956874 -3.8871002 4.4627395 0.23189098 2.490764 2.7352018 -7.248388 -1.8123703 6.6660986 2.765933 -0.99974126 3.760771 -0.23059186 -17.207335 8.495218 -8.053876 -9.124724 -2.6672347 -9.067765 -5.2515664 -0.05237037 0.543503 11.405 -3.0491834 -7.069234 -0.36388487 -3.639382 0.5076132 6.847109 9.775855 5.093019 -1.1319857 9.962479 -2.9179182 3.65284 -5.748413 2.3196871 0.23833042 -3.3608475 -6.386494 -3.5862381 2.845513 1.5852561 0.5289831 10.603194 8.095631 -0.8432845 6.1018295 2.6793518 4.9477434 -4.0155134 -1.2154683 -0.26010764 -4.1005616 -1.4758441 -0.8956818 -5.755135 2.2757423 9.515036 -3.8122308 2.4513175 1.5151075 1.9228113 2.202008 -2.3254318 -0.71040773 6.161813 -8.313939 4.3057323 -2.5129428 -1.5923682 -10.854122 9.111372 4.2170725 10.33087 -7.0163355 -3.6998048 0.51898086 5.3892636 0.8190789 -5.898683 4.2718234 0.13101074 11.363758 -3.6781094 -2.515742 -1.0691705 0.07939749 2.6825671 -0.8890884 0.8173195 0.8119482 -1.2264435 -3.668035 -1.9867313 2.2109373 -1.9944696 -8.692438 -5.343747 4.092251 2.4608507 -2.198097 -5.269561 -1.2583838 6.774204 -4.735063 -3.6580915 -5.2144303 -0.45530573 8.961867 -6.2789307 2.370211 5.591535 5.8168736 8.176379 6.1481194 1.1749606 -9.51929 -2.0211415 6.428712 -14.568805 12.546712 9.695289 -5.501462 4.038032 9.421127 -1.2138598 -12.713371 8.765133 12.520876 1.5828259 -0.5457708 -3.5160775 10.658663 9.150029 -6.6190963 -1.091027 -1.6727825 6.0924892 15.825462 -10.745242 -3.9622076 8.781656 -10.037974 3.771845 7.522485 -0.13943988 -14.897033 3.3900669 -1.0732418 2.110855 11.245904 6.2834983 11.220893 -7.7083597 -11.10977 1.3682346 -5.8639092 -5.686623 3.5252354 -5.064971 16.767551 8.147011 -7.788751 -0.19727361 1.4513777 6.7022495 4.8288207 0.24443378 0.34615177 -2.9873433 10.269372 7.53265 -7.4921594 -7.398669 5.3526735 -1.3307927 -8.325299 0.7152716 6.8110094 0.04888214 -6.888698 0.62160504 2.416086 3.9309225 10.041043 6.190046 -0.16840848 -1.6229122 -2.923193 1.8496776 5.520199 2.1603434 1.2164567 0.6686431 -2.198324 -5.432092 5.149526 7.6328335 2.8653936 -0.2693476 2.1950984 -1.0396047 5.236678 6.210209 0.6825554 2.3730612 -2.409008 -4.1490726 2.3813784 3.0397863 -4.1079106 -0.36008027 2.7889392 -4.7348294 -0.8331687 -1.7665389 -4.985981 3.0493999 -13.139301 -1.8316121 -4.011632 2.114338 0.55363816 2.2664967 3.107809 6.2625475 0.014115758 -2.442247 -0.24790412 0.24292617 7.554197 0.18161035 -5.264075 -3.0343387 -0.8419943 -2.8936722 -1.7149029 -0.5898746 4.822008 -1.9712887 0.7911807 -1.6001889 -5.947919 0.67496455 7.2142344 4.7251153 -1.3617479 1.453265 -2.7570987 2.164418 5.8253155 -10.334269 -0.40364733 -0.63556445 -2.4110234 -4.091955 -3.9277742 -0.84412444 -1.8319155 -0.23315537 2.1088312 -1.034533 5.958401 -0.47896922 1.130252 -2.810052 1.6776919 6.2051225 12.872571 2.3878965 1.238459 -2.1798298 0.7300647 -2.150602 -6.680428 -6.3518686 -2.11637 4.9597316 5.72171 -5.786813 0.048421234 -3.0860126 7.811908 -1.0225902 5.357173 -1.3990741 12.98734 -5.753135 0.5745857 -12.366248 0.3215764 -1.3716272 3.801459 6.485517	Ibha#10 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#10 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a bhas#10, a (3R,8R)-3,8-dihydroxynonanoic acid and an icas#10.
24778686	6.444995 9.817879 4.550268 -12.677195 7.9271975 -10.924887 -4.8209834 11.775989 -8.786936 6.482476 13.836253 -15.688873 3.0350227 -2.6227033 -2.8921928 -9.679146 -4.020335 10.861195 -21.341835 -0.31365025 -10.873649 -9.173071 -0.29692495 -22.515554 -8.088865 14.865073 -1.0751514 18.127487 -12.2262125 -13.138485 1.0395725 -10.637361 -3.3768208 10.615824 14.331002 11.902853 -9.40962 30.354368 -3.2778015 13.302327 -7.246072 -15.448446 -3.61392 -7.3585167 -21.769663 0.43717182 -1.4394265 4.6341934 -0.90579545 9.396449 17.001047 4.6980004 12.834682 8.355882 12.901033 -15.617564 3.2439375 -3.9608774 -2.3039122 -7.680219 -2.9194322 -21.429668 4.182487 23.953945 10.666228 2.9729652 -0.07896623 -4.2780447 9.782071 -4.54881 -1.5748626 -1.2827214 -11.07383 13.286274 -3.054486 2.5265877 -7.280575 11.411617 2.8124132 5.9314466 -12.494543 -3.6055346 -0.60241836 11.873614 3.231339 -0.4069938 10.279346 8.774657 24.823317 -10.764654 2.5264418 12.296876 12.5912485 -3.149554 -1.8187627 -0.22884607 8.647671 -1.5692588 13.075011 14.833592 12.014561 9.945933 -8.150154 -0.9887892 -21.565926 8.348809 4.4748745 -2.630405 8.318113 21.685375 -11.282263 8.650787 -18.14505 -2.5854206 6.69926 4.842087 -3.4693651 6.34994 11.817608 16.223711 24.529036 5.354245 -16.681828 -0.90181136 7.9752803 -34.993736 18.802034 24.249424 4.6093216 15.859148 22.245806 -14.219057 -9.56438 9.919433 14.9398575 -1.4587772 10.725054 6.569668 28.065628 1.0273466 -13.704002 2.9421089 -0.48010638 8.768341 25.085375 -29.70774 -6.94223 24.549047 -17.263638 3.217042 9.078359 1.2807779 -17.165405 4.128985 -11.539439 9.859591 11.7467785 23.143555 31.465117 -2.2969394 -19.515808 6.8667 -14.388965 -15.39167 16.944256 -0.27896622 12.616287 20.280907 -11.137744 15.809994 13.452108 20.853178 -1.9473193 3.1446118 -4.948879 -2.4308438 31.945023 10.1792965 -22.25679 -25.8503 3.0118055 3.991123 -10.589298 -1.9580061 14.3114195 8.89905 -6.394959 3.6969419 8.8807955 16.361427 7.99516 28.310926 -4.484568 -2.2341738 -1.7725 0.48228288 2.019436 14.28769 7.872316 3.6747372 -16.865604 -3.523861 7.0287867 7.648933 6.4521523 -11.5618 1.9690928 0.6951716 1.8789561 4.876226 -10.192547 -3.5607908 8.301097 -16.877285 -2.7543728 0.5874024 -12.72373 -0.13047574 21.3105 -5.7441993 -7.1517086 11.497541 -11.705813 8.141893 -35.010918 1.0131744 -10.813767 0.32246053 -10.469014 12.84141 3.7336478 7.2657166 -11.565484 -12.145746 4.003578 2.1877453 24.706594 -0.3954912 -10.45184 1.9499912 -0.9693169 -4.023532 7.7601237 -7.2569027 8.172445 5.293757 4.7751036 -3.5985105 -5.5737023 13.6770115 9.427617 0.9213059 -0.51503664 1.5700163 2.7586253 -3.8977997 10.439431 -15.721747 -12.659877 -9.379885 5.7141643 -11.509919 -0.22186482 -11.234855 16.596716 -1.2073754 0.29392734 -13.175511 14.5861845 -7.107157 -11.072156 -5.7253747 7.3048463 4.1582217 5.6972365 23.123936 -7.9251533 -12.592476 13.906028 -8.170413 -6.5862865 -5.1862845 -8.938225 -4.229893 16.885601 7.2256975 6.3515153 -4.5870275 10.8741 7.964494 18.990068 6.8072515 12.877827 -2.9698405 10.8135395 -16.047188 5.685801 2.8735747 9.248255 12.367143	1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:0 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an octadecanoic acid.
168166	7.5780354 21.965012 5.1963015 -11.362142 9.610064 -26.722904 -4.0276527 19.996552 1.3250114 14.940252 17.840086 -20.43283 -0.3595224 5.3775454 3.831469 -11.119714 5.2177205 4.3175206 -38.72334 12.445045 -23.25082 -19.551487 -18.152895 -26.814846 -17.143654 14.152114 4.0514665 23.122663 -11.766567 -16.905441 1.1185244 -3.5686257 3.6314747 19.87611 23.175644 11.855029 -1.2262514 30.703184 -1.7219806 9.059877 -14.419924 -7.3403454 -5.341769 -9.144564 -26.989199 -0.889377 4.417881 3.0408068 -2.3350399 15.138893 24.926449 2.7057738 16.364971 15.654338 21.65548 -11.781257 4.0355268 -2.372081 -6.92215 -15.215114 2.4158263 -21.169804 11.809387 26.760984 1.2507768 -0.9663929 3.6618352 0.5745108 7.515398 2.3214633 -0.3151611 4.758605 -23.408348 14.833049 -1.8438293 3.0707512 -17.048702 13.694772 5.96828 6.6292152 -13.867304 -10.809881 -0.1944689 14.638151 3.516692 -2.417533 15.420952 8.693425 25.48746 -15.340982 -1.8808631 4.7523503 12.424455 2.3334186 -4.7933774 -2.227499 15.415307 -2.9404101 11.146798 10.641147 14.531771 13.492093 -15.475754 -1.594848 -8.727656 2.92128 3.9758153 1.9899927 10.872588 29.25342 -20.90464 2.4577727 -17.683628 -3.8502126 14.610206 -3.9894073 -3.4443033 4.807368 17.894094 21.30487 26.444954 2.7655945 -31.72059 -0.9050585 13.776756 -32.687653 32.724728 22.387657 -1.8497041 25.00622 22.464197 -5.866216 -20.002346 22.242662 31.56563 -2.0263934 12.608713 3.3170207 36.867332 14.768058 -7.6894536 -3.81872 5.147488 20.165071 35.83903 -34.345875 -11.973964 35.049046 -30.465816 5.518104 19.459206 0.07577647 -27.880424 6.7480707 -13.394467 9.4642935 24.54612 29.303682 35.5713 -11.796939 -21.281141 2.619315 -27.536728 -15.617258 15.075677 -8.926398 34.007637 19.858833 -18.500946 4.099292 10.289189 18.482048 10.574411 -5.9315014 -0.70338064 -6.988227 35.16193 12.627882 -13.636569 -15.16701 2.5137265 -1.4017816 -9.933145 -0.7081305 21.765316 6.0429635 -3.2619743 -4.1775484 7.4002166 6.3767505 17.037195 21.615702 0.0100783855 -5.2428417 -5.7978263 8.860936 2.2542849 3.0013342 2.3403776 -0.559511 -14.22142 -11.4950695 15.101049 18.36398 4.2209234 -4.583669 2.994897 -3.2055416 11.076325 13.080833 0.41658956 3.7745583 5.5525284 -4.9530897 1.4553473 10.90326 -12.715646 7.343766 19.781363 -4.883469 -6.841382 -4.0938306 -12.322933 11.835421 -31.669619 -8.117758 -10.037304 1.5041102 -4.313548 5.0582185 -1.2093248 13.531306 -12.37005 -8.665451 -1.0486708 2.7183166 27.156359 -2.721126 -6.484311 -2.9532938 4.7788496 -3.3963895 1.6430044 -6.9646387 14.336106 1.272868 4.5064197 -11.717217 -7.071522 5.2043653 18.643866 6.2186975 3.8232028 2.6688473 -1.4336444 5.745192 8.741979 -27.193302 -12.041214 -6.919968 -2.488971 -13.9798355 -4.916698 -6.38609 11.261348 -4.6347303 8.736029 -4.466628 15.137579 -8.826406 -5.437604 2.0845745 13.8531685 -0.40870965 20.97064 15.41575 -7.8349957 -17.100391 6.681387 -2.0970664 -2.911417 -8.1195755 -10.658554 -2.2046442 19.201155 -6.304028 1.5222446 -6.486779 14.281605 -0.16490403 20.805517 -2.1700892 19.20415 -4.782645 5.768585 -23.225714 3.699324 7.451896 10.496773 11.866112	Docosanoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of docosanoic (behenic) acid. It derives from a docosanoic acid. It is a conjugate acid of a docosanoyl-CoA(4-).
52937684	3.414109 5.741757 -1.6854905 -6.6357627 -3.9743922 -7.91311 -4.8623447 1.6390932 1.8843441 5.9773064 9.808147 -6.689672 -0.20809619 8.175148 4.9778237 -3.118049 13.725732 0.78973746 -15.387879 5.0175867 -2.9240754 -15.797463 -4.9333944 -2.1173375 -2.447542 0.6806018 1.5387695 11.790199 -3.038292 -8.659917 0.35444504 -5.161747 1.0678673 8.873132 7.203989 3.6735039 -1.5925782 8.930492 -1.1136034 0.28061113 -4.014323 4.298718 7.9989915 -9.98671 -2.901398 -3.2057295 1.9650528 -1.1091969 -3.5714262 7.388287 8.851363 -3.6261563 6.1550884 5.505983 0.36354992 8.199384 -4.1960144 3.0668008 -3.6149983 -2.5847278 8.536108 -5.8833094 -2.8618133 10.890402 -4.462648 -3.5070546 5.555712 6.760304 0.6594683 0.9622883 -3.330766 0.8980863 -8.770136 1.1333848 2.3792489 -3.26782 -3.9860623 9.795234 7.605158 11.347177 -3.4744027 -6.430109 -2.3409586 8.724111 2.6732647 -5.636284 0.16360831 -3.3356047 11.38364 -3.5844088 2.8845592 -0.7556523 -2.339366 2.6733444 -0.2823552 6.542977 3.5850744 1.7305038 -8.676024 -2.9459686 1.3687768 -9.202716 -9.902625 -2.9379575 8.472639 3.9726398 -1.5397468 -11.582976 -1.8764385 7.0686693 -8.0406885 1.0000207 -1.7760458 0.14256074 10.628407 -2.7484653 1.5287503 -2.3868842 3.3529758 9.462374 3.8005347 -0.7835276 -6.3945303 -2.1925442 11.967036 -12.58371 9.875748 5.1924114 -3.1845195 9.407914 3.5104752 0.76904935 -11.104837 5.573171 13.273648 4.2219257 0.756787 0.5517669 11.225498 10.476845 -2.5770938 -3.7308688 -1.9604039 3.831577 7.202338 -10.256455 -8.578151 5.4308167 -7.0791707 -1.2266079 2.3660254 -1.6940987 -12.659405 3.2965074 -0.65205777 0.84620136 7.3691654 5.4779987 6.069033 -7.8696604 -7.455837 0.25154227 -4.9365454 -4.510231 0.96437705 -3.037336 16.463377 6.9805174 -13.007072 -5.3024397 1.8781406 7.4482617 4.286486 -1.7268118 -0.495355 -2.7787035 5.161093 5.7982516 -5.9287195 1.4435008 1.5928978 -0.12088377 -11.306193 -0.30278552 6.1502385 0.3090017 -11.924206 7.2074933 1.0006815 3.240089 9.143455 3.2525783 1.34483 -4.490263 -0.18369007 -0.8485661 11.062332 0.6098892 2.401254 0.49956322 -1.5991572 -4.7480597 3.4309342 9.494439 0.47549668 0.60079044 6.9012337 -0.8105367 6.455747 6.0883074 -1.5353155 4.83048 -2.1908064 -8.412037 6.0738134 -0.72837627 -4.764535 0.13510019 2.8859797 1.0096923 5.535776 -5.3676696 -6.3685694 1.9252582 -7.7015195 -3.1563213 3.4107435 1.5686336 2.0757113 1.0396184 3.788579 7.386836 -0.03347017 -5.329201 -1.3089024 2.7732868 2.8634765 -0.22397503 -4.027024 -9.773047 0.8781053 -0.42806727 -8.054877 1.7870786 -3.0001435 -5.9510207 0.7906926 1.800584 -4.9858346 -1.7756319 5.512677 4.1763554 -1.4838693 0.3494166 -1.7393705 3.8627043 5.940708 -3.9168456 2.8714013 -4.768307 -5.8698444 -5.8270273 -5.0526004 3.8597863 -3.9369464 -4.303659 1.4796321 0.12658422 4.207749 -2.733334 3.831558 -1.3133757 -0.95555735 12.979645 9.611314 -1.3741016 0.73563194 7.3619504 -1.4725857 -1.9392221 -13.31084 -4.6682143 -4.780543 6.270018 5.4668956 -4.95624 -5.1085157 1.1116557 10.23487 1.3177766 7.7781796 -3.2879705 16.638218 1.1845803 -2.575559 -12.830813 7.2273383 -3.311907 4.220708 9.058666	Platensimycin A3 methyl ester is a polycyclic cage that is the methyl ester derivative of 7-hydroxy substituted platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, a tertiary alcohol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
439288	2.5930521 5.671249 0.8321905 0.7759956 0.42736906 -7.620255 0.5788954 2.800654 3.9667454 2.9438834 1.8834803 -2.5156841 -2.0201306 4.117415 1.0378345 -0.28914014 2.6609538 -0.9112005 -10.107616 5.696269 -3.456061 -6.2541986 -5.8930807 -1.460774 -5.4941206 1.2145909 0.115562156 3.8922143 -0.17026353 -2.1837022 -0.036979772 0.7021442 1.6876142 3.46558 7.19262 0.5674542 -0.24316023 4.0254703 -0.64959663 -1.7740959 -5.0402985 2.8430047 -0.1983602 -0.4579614 -3.3158453 0.8001658 1.6979067 0.5868895 -0.431702 3.7345324 3.7338421 -2.1316345 3.2511752 1.2264531 5.4086657 -0.8839188 -1.4747665 1.6420733 -3.0968723 -2.0914056 2.400649 -2.8855057 1.7500504 5.797662 -1.6538969 -0.5281409 0.7349072 1.4640448 1.8109508 -2.4574304 -0.16732758 2.8688 -4.8553214 2.9272687 1.9031249 -0.6083771 -5.6888165 4.8164535 -0.38456386 0.9952979 -1.9999834 -2.992017 -0.9775864 0.47406083 -0.34751737 -1.3082731 5.3127503 0.48490238 3.9487615 -2.083733 -0.5996662 -0.24055874 1.3265988 0.023656398 -1.6731055 -0.21887587 5.1644764 -0.98023516 1.6764284 -2.1024616 3.588374 1.4834481 -5.5152373 -1.289486 2.2491503 0.4797183 0.19685039 -0.4772373 1.5099788 3.657819 -3.5280287 -0.20169456 1.5138706 -0.18882196 5.540537 -2.8840876 -1.8827108 -0.13750324 4.308682 2.1262596 3.7721655 0.89587295 -7.922977 -0.48149237 2.3932033 -6.4392204 6.0747814 3.8424175 -3.358909 4.123935 1.0389781 2.2701533 -5.662986 5.481205 8.903773 0.6712507 5.1890707 0.17516361 5.2251177 5.299149 -0.6930913 0.37194863 0.15862231 2.2704804 7.759258 -3.0229266 -2.9478118 7.759867 -5.2128 2.1136706 4.6608286 1.6918417 -6.1965675 -0.37715116 -0.834003 3.267232 7.410207 5.493134 6.766105 -2.579108 -6.184498 0.02696576 -5.867144 -0.42916936 0.37455255 -2.2670999 10.295498 2.619511 -4.6516733 -1.1784803 3.1402805 4.507886 3.7639854 -1.7034948 -1.5353736 -0.009565068 6.499212 3.6999443 1.7164912 1.7807379 -2.8188272 0.48553014 -3.604832 0.13667184 2.4693747 -0.37111208 2.6632333 -4.134159 0.5090879 -1.3468955 2.8241365 3.636847 1.653719 -0.3663322 -0.015504211 4.423629 1.6318787 -0.30983096 -1.8983467 0.92681944 -1.6383543 -1.0783267 3.8264148 4.224376 3.5989962 1.3163716 -0.46261343 -0.6137752 1.0100483 4.4081893 2.3810139 -0.43399888 -3.345845 -0.9974916 -1.4549488 2.8536615 -0.44022715 1.1292654 3.4063945 -1.9605608 -2.507411 -2.0984387 -0.19441292 3.4269671 -1.4805655 -4.5617127 -4.387265 0.7175134 0.93315244 -0.32777432 1.0327361 1.0670298 0.6390631 1.9443297 -1.8380325 -0.10835293 5.123416 -0.90493506 -3.506279 -3.1110625 -1.4286091 -0.7736677 -0.8981268 0.19807807 3.9663184 -0.11388167 -1.0684482 -2.1668458 0.3648739 -1.6158637 2.0460281 1.1497054 -1.4598601 0.99715984 2.0397122 3.5995076 -0.18356209 -6.398235 -2.9419951 1.0942432 -2.9863868 -1.5801837 -0.012864698 0.073719546 1.3917689 -2.5227907 3.1355562 -0.942458 2.0293264 -0.8544276 0.11015153 2.2354116 2.0521255 -4.092374 6.123055 5.482015 -0.2373552 -5.6799393 0.95232004 1.3562353 2.494288 -3.1321507 -1.2413044 -0.17525543 1.6612369 -5.6340714 -1.256423 -2.4650574 3.503801 0.034008704 0.7057559 -4.037386 5.818975 -0.85888463 0.95344245 -4.6206613 -1.9782677 0.373019 2.777437 3.4191055	2-deoxy-D-ribofuranose 5-phosphate is the furanose form of 2-deoxy-D-ribose 5-phosphate. It derives from a D-ribose. It is a conjugate acid of a 2-deoxy-D-ribofuranose 5-phosphate(2-).
5283565	3.9172845 7.9190226 4.017437 -13.6136265 2.9347217 -8.705645 -5.456063 9.042745 -10.667478 5.6753964 10.7020445 -13.36576 1.7441248 -5.327296 -2.451998 -6.558659 -2.2924244 8.840954 -16.408062 -0.64519835 -9.746118 -6.914676 0.082790166 -21.408587 -4.2662296 13.120851 2.3533297 13.030106 -9.540955 -9.112579 3.0526161 -9.189109 -1.9837781 9.819591 12.050311 10.40478 -8.477164 22.241774 -4.1997385 12.090105 -3.3850071 -16.153515 -0.96247804 -2.989286 -16.101025 -0.20857362 -4.6315293 6.3155107 -1.7767136 11.888188 11.550905 7.064454 10.159277 8.919723 7.8024626 -11.767209 3.4094837 -0.5177094 1.2425909 -6.267604 -2.8810623 -18.082365 3.5709057 20.414753 9.915427 1.0314479 -0.3326064 -2.282508 4.4532714 -4.222833 -0.6187169 -3.0095727 -7.6246767 8.97063 -4.1673136 1.3395481 -2.208161 9.357733 1.944083 2.4120026 -12.347008 -2.8512497 1.4156048 12.756225 4.018639 -1.2250719 5.3749576 4.667919 20.575455 -9.418103 4.860106 10.124805 8.636218 -2.1916788 1.9727376 -0.6143111 1.4362901 0.99136764 7.6004596 12.807618 9.240914 7.8025613 -8.46238 -1.5029151 -12.924967 8.076606 1.6191647 4.766279 6.1286893 14.54481 -9.112064 8.23264 -13.513142 -3.8193192 2.676481 -2.4981344 -4.6780663 7.9472117 10.195026 16.480776 19.368813 6.89012 -10.99544 -0.19086479 7.766178 -24.187315 12.094498 18.559584 1.214264 10.327916 18.88754 -10.493073 -6.5940943 7.411804 11.674352 -5.6357007 7.0208135 3.6795177 22.670876 -1.3675187 -10.757839 2.1149426 2.7015111 9.103635 18.572256 -25.324577 -8.724835 18.0702 -14.207441 1.8845919 5.080995 -0.8222685 -11.485267 5.826989 -9.089972 5.1658525 8.982797 17.245008 24.440239 -1.7718897 -16.339355 4.007425 -9.276425 -12.707918 13.375224 2.7263265 10.229757 14.522081 -7.466512 12.2034025 5.7672863 15.9810505 -2.6471171 0.8198827 -5.0958414 -0.8860918 23.651327 10.122401 -21.335567 -22.815659 1.504894 2.6186004 -8.810976 3.4928195 12.569499 7.9848094 -3.0887363 0.1003217 9.402803 15.480276 4.632914 20.899738 -5.222952 -1.7974249 -0.24315783 3.0102768 2.0448642 11.319852 9.393236 2.2712789 -9.180402 -1.7306399 5.752849 5.6239524 3.4477344 -12.885252 0.81993544 -0.110764176 0.9469794 0.47026414 -6.2401347 -1.2431784 9.268251 -15.135312 0.31085056 -0.480623 -11.429501 -3.4867117 13.730445 -6.6245217 -5.570374 10.533896 -7.821555 8.22233 -29.29081 4.118151 -9.214788 0.6052491 -11.374274 13.490151 -0.31063914 2.4281538 -9.221699 -7.413454 2.098849 -0.4379186 17.394482 1.056916 -8.527978 1.107272 -1.6326418 -6.1116457 6.324371 -4.892194 7.137154 7.001505 3.0186965 -5.1628885 -7.4015617 13.888117 10.547843 -0.856216 -1.5662999 4.5613723 3.1935854 -7.185421 11.058928 -11.181544 -11.900447 -7.189318 3.380181 -9.759523 -1.8354181 -7.1444025 9.360306 0.033306956 2.893714 -9.867645 13.867491 -5.9895425 -8.434935 -6.896734 0.8727521 3.6333039 1.7348722 19.075872 -6.800495 -5.7407947 12.492409 -6.7647524 -9.096072 -0.07685671 -4.3403373 -2.1410997 15.980902 7.392764 1.7771906 -0.73435163 11.781004 10.163543 14.125712 3.892065 10.773507 -1.5094191 5.4516573 -12.208 8.204935 -0.18538493 7.298708 7.7447467	N-octadecanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It has a role as a mouse metabolite. It is a N-acylsphingosine and a N-stearoyl-sphingoid base. It derives from an octadecanoic acid.
644357	9.330627 22.6463 2.3947923 -2.8898108 2.6442125 -22.141792 -9.55279 14.146269 10.234794 11.326027 19.028246 -13.186013 -3.8659036 11.441547 7.414838 -9.039899 -1.6317618 -1.638047 -24.925684 11.2160845 -18.743612 -16.888155 -20.607624 -5.586564 -18.637144 2.9647179 -6.0070357 11.597459 -3.6184518 -14.0148735 -4.185231 -3.1612973 4.2678103 6.2960873 16.067879 4.4532814 2.842585 13.005648 3.5818388 -1.7004809 -12.957214 0.17579195 -0.34060496 -5.0542183 -8.428786 2.2704253 11.32186 -5.2939677 -6.2763176 -1.3532643 21.52525 -8.723387 10.443949 10.250171 13.535623 -4.9501123 -0.79200745 -5.8592167 -13.988797 -4.880965 6.521163 -4.9723835 2.734474 4.6430535 -0.7881942 4.7756133 7.823872 4.4349065 5.0903707 -1.151291 0.79525614 0.14164191 -11.438813 3.893975 -1.2018185 -1.2682954 -12.672433 11.16923 10.54328 2.3670719 -3.9852078 -12.580123 -1.4431871 2.481937 -0.649498 -4.375506 11.257936 4.996659 11.185752 -3.593343 -2.973357 -3.0919645 2.892032 -3.1800113 -11.263283 3.2885385 16.009811 -7.1167326 1.9467217 -1.5188464 5.881879 3.7061312 -11.568564 -2.041002 -2.2213244 -3.4840746 7.0303135 -7.7572327 9.013224 10.502817 -16.142479 -1.3683647 -2.301443 -1.5754192 17.119633 1.2496458 -8.982936 -6.267328 15.124276 8.360118 16.764088 -3.173278 -26.149008 -5.741535 13.59995 -17.033628 23.675186 14.367776 -1.4411981 11.861719 1.7481681 -2.324236 -16.337906 13.519871 19.201962 4.8983 13.76112 -8.3831 18.598513 11.256546 8.029599 -2.9472394 -0.21747208 13.397254 20.532137 -9.841084 -2.0390546 26.598156 -13.407238 0.22786377 13.022777 0.41248778 -20.658562 -6.141293 0.84298503 5.3375683 15.980191 14.45131 7.5990396 -3.90728 -6.5635858 2.7758932 -19.690254 -3.3755684 4.4693832 -15.346826 25.72484 8.600533 -16.68799 -5.8216 8.914137 4.1726065 12.879522 -12.002474 4.3105555 -5.240232 18.781637 5.730938 9.468127 3.6829665 -4.803972 2.07784 -9.090526 -9.093868 3.421321 1.3876549 -6.1418204 2.1897876 2.9278164 -4.5989976 14.171139 11.474655 -1.0088805 -1.6912262 -14.719461 0.14240202 4.687682 -7.9646273 -4.652548 -2.1280365 -9.600401 -10.653956 11.964238 17.026957 6.375059 3.28632 3.6885672 -7.4290776 11.88911 15.469033 -2.2183204 5.0233264 -2.397607 8.090706 -1.212818 2.8198016 3.0569677 6.6745877 6.4366693 1.3694726 0.53824794 -18.723368 -6.9276342 1.776458 -9.278324 -12.594397 9.051286 -12.174981 4.5277224 -8.628917 -1.6639892 14.921244 5.475458 0.7043496 3.2683525 -0.28728265 6.1770086 -0.36364672 1.2110077 -3.6362865 7.3599577 -11.53959 -10.430006 -1.7329184 9.814912 -3.3842332 8.678079 -1.9668148 -5.6960697 -2.9028118 6.187413 9.509315 12.094204 -2.5265589 -3.7490156 5.2372646 2.366796 -17.405125 -3.043474 -9.591281 -1.0051847 -2.0834334 2.5347934 4.225306 0.8956003 -7.9029326 -1.1932068 2.779012 6.095103 3.4483662 1.907692 9.128623 14.368671 2.997512 26.274235 -0.31440625 12.456537 -8.553538 0.60432106 3.1998577 0.2939179 -11.51822 -9.89523 3.1424994 10.686006 -13.406246 -3.5429387 -7.2632446 1.7676675 -4.237414 15.517082 3.531739 10.611365 -10.221138 10.126444 -6.967647 -3.3378818 3.66514 2.4878595 6.1229887	TNP-ATP(5-) is an organophosphate oxoanion arising from deprotonation of the triphosphate OH groups of TNP-ATP. It derives from an ATP(4-). It is a conjugate base of a TNP-ATP.
123921	3.2612936 6.4400196 2.2665665 -11.324689 6.7685523 4.3735795 -3.2604864 4.6863046 -6.3735623 4.1320295 6.426033 -8.230413 -4.2804403 -0.12655912 -2.8935773 -6.854739 -2.0624168 7.142894 -13.475513 0.67690825 -9.346401 -4.57959 -2.9445345 -19.89018 -7.8179436 9.386006 -0.14708754 20.119287 -10.930062 -4.2798185 0.53132665 -2.2418122 -1.8626221 9.727863 12.166201 4.7886257 -4.2870936 28.172548 -10.169404 1.6022764 -7.155765 -11.585545 -1.8218169 -4.613817 -14.054874 -1.2508769 1.6541212 -0.5597176 0.5094601 13.040156 10.342816 -1.4265505 6.4916916 -0.5513889 3.190529 -9.815283 0.7839384 -3.7075748 -0.09451527 -7.685137 -4.546058 -11.5673685 3.616997 16.260994 10.129085 0.6177451 0.93069994 -11.892628 5.893919 2.7405849 1.2020686 1.0426866 -3.0917444 10.428028 -5.8894973 6.338514 -4.5311337 14.391417 0.36426288 0.3156701 -11.426691 -4.1923714 0.4308388 -1.3919784 -0.43350118 -2.177666 2.617573 9.129166 30.367945 -5.1345444 -1.915252 6.052099 6.3227544 -2.7005656 -3.292491 -4.9241776 3.0391884 -7.5152273 11.275291 13.487376 9.25545 7.542266 -5.1005325 -6.9600687 -12.322631 6.445316 7.71727 -4.4797726 3.2280846 23.171717 -16.273212 7.0328026 -17.08961 3.318576 7.0081177 -1.2594237 -3.2357159 1.4659556 2.2058227 18.481543 17.095203 3.1970706 -15.919718 -1.3760319 4.709849 -31.490927 21.690044 12.754891 -0.60168546 12.963468 21.705881 -17.64519 -6.6507 16.264889 11.179006 5.826918 2.0518978 4.5730867 21.75169 3.796945 -13.759573 6.091072 -0.39462715 4.812503 17.06423 -22.9919 -7.3119335 22.706587 -15.659702 4.904095 8.334102 6.614999 -0.42186654 0.91433537 -11.784812 11.44368 11.591564 19.145607 22.695438 -2.588433 -16.206024 -3.0524158 -14.152177 -8.851026 16.69198 -0.7245627 9.283224 10.670817 -10.587298 15.184951 15.369694 13.142875 1.1091977 -8.043112 -3.6020436 -6.2941475 23.631664 7.8769484 -16.913086 -20.494732 -0.9570285 1.7074851 -7.977904 -2.8007371 6.968166 8.883825 0.7074974 4.3326015 5.080976 7.962259 4.2095056 17.706942 -4.705008 3.5365398 -1.9024124 -1.4197826 -3.749298 8.871683 5.344831 4.9979935 -16.914768 -1.0713873 3.9029179 9.604801 6.784479 -8.527953 -5.6339383 0.68361855 -7.606454 5.777475 -12.223626 -9.814017 2.4269078 -17.952389 -2.626608 3.1231544 -9.770769 4.670757 9.330089 1.1615556 0.1746675 9.235765 -8.52982 5.425627 -26.749655 -1.4390917 -4.766089 -0.42988232 -3.067689 4.1379557 0.27122435 3.9523652 -6.899065 -7.9376884 -0.54008305 3.316548 18.949251 3.088052 -8.079214 3.2341 9.976824 -0.24531855 5.677928 -7.662597 9.106704 1.6696339 7.8210163 -3.723043 -4.4614744 9.891015 5.072162 -0.59805286 9.797164 -1.4534993 -1.0421259 -3.4669676 5.9652767 -18.335663 -5.0290165 -6.2064967 3.4801621 -7.4017196 0.75194246 -9.849816 20.941593 -2.3412592 -1.1869395 -4.8970494 2.0691109 -7.4185877 -7.5044713 -4.081175 9.086778 -2.5222201 12.814746 19.883308 -6.727984 -17.589497 7.62282 -0.40114486 -2.8657792 -7.3803163 -8.727543 -9.928525 16.900871 2.171657 3.8734357 -4.5334167 9.662094 7.367603 1.0687293 6.4987683 11.912117 -0.59609365 16.915718 -12.03648 1.8292552 3.0561028 3.7799602 9.318004	Octaethyleneglycol monododecyl ether is the hydroxypolyether that is octaethylene glycol in which one of the hydroxy groups is substituted by dodecyloxy. It derives from an octaethylene glycol.
5318	-4.1989403 7.0112867 -2.894366 -4.0677505 4.01036 -7.814352 -13.717136 2.1779766 -5.408715 -0.06184542 8.411602 -7.751096 1.5838746 7.4240623 2.6729176 0.7943829 -0.1577118 2.6066692 -13.706694 5.7222333 -8.831345 -1.0464596 -1.5100378 -8.257152 0.042462863 1.9550103 -3.6997714 9.447407 -1.9430037 -6.5223207 -2.6045778 -4.0627956 6.4553866 5.043994 -0.63029456 6.6397686 5.1259785 1.1807503 1.456367 -0.9623054 -5.0323744 -2.6231618 5.2675705 -4.1338997 -5.2866693 -4.3032923 10.124603 -7.9831057 -2.5871735 2.1464512 7.811994 1.7771008 7.749274 3.4974172 0.26501644 1.0453753 -4.2006354 -5.6458592 -6.2886086 -0.30616474 -3.0845432 -1.5524702 1.3037992 5.763341 -2.0546062 1.9479156 -0.253157 1.0207086 -2.0947256 3.4855382 1.2594702 6.4850793 0.72320807 -0.456335 -4.145157 1.4701922 -1.9180948 5.4600077 7.7057023 8.501752 2.8307717 -2.0250723 3.5403826 -0.57599056 -2.8353133 -1.5728076 2.7785547 1.7526706 10.67657 -2.5066803 -2.557261 -8.584904 1.7020246 2.1669703 0.24646708 3.241239 -4.9328866 2.126273 -8.957486 0.76431596 -0.95693266 -0.70756406 -6.77519 -3.9737406 2.8771331 0.26794994 0.6757721 -1.8454794 0.005837269 6.2262745 -2.1568296 -10.141472 -5.69368 -4.76126 5.1638684 -3.50526 4.9413147 3.4980848 1.080168 5.0854225 2.1082568 -5.72009 -7.0854807 -0.7803082 6.500373 -5.330708 6.948741 6.6985965 2.7982578 1.1459287 5.5948124 -0.8672385 -9.614926 5.373558 8.96326 4.2916603 -2.3487399 -3.3773448 4.554499 3.6842983 1.5234144 1.2125595 3.2744672 1.9427959 10.274446 -12.127672 -3.332644 6.2029443 -8.607557 1.3645995 10.30446 -4.281313 -10.133599 0.6230372 0.32964343 0.21545044 5.945336 0.60073537 -1.2309511 -7.2750897 0.34648946 -1.8700925 -8.298919 -4.3633156 3.1499274 -7.5249043 16.48298 4.97704 -3.0168073 -1.7288833 -3.7748055 -4.268739 9.117027 -3.6369262 5.7926426 -6.800125 5.0055943 -5.4898233 -6.4434977 -0.35235417 8.231321 0.27353546 -4.5234194 -3.2866182 8.7881 1.8495805 -8.886803 3.2416117 -3.5283706 -0.91874677 14.34078 -0.90156835 -1.838717 -4.523868 -5.341494 -2.2965426 1.241313 -4.310315 -0.8001099 -4.2140102 4.6893926 -11.677636 3.4022713 1.341419 1.6748642 2.587869 -0.53429836 -4.0501347 8.082543 1.0020003 -2.6533308 8.953212 5.6810555 4.3693466 5.880746 2.670437 -4.8434577 2.9556956 -2.6047025 -1.6374811 6.575722 -14.710329 -7.8468847 -4.109892 -8.181458 1.918021 5.2995167 -9.068468 2.247641 -4.364051 3.8843699 10.7201395 3.5154827 -1.1937995 -1.8146702 1.1315771 0.91216195 2.7425776 -0.24379405 3.2818713 1.0206257 -8.295628 -3.5614674 2.616401 -1.9068244 -2.7337532 7.353504 0.109036535 -8.702534 0.50702727 4.6278734 6.8734827 7.0313616 -3.5262299 -6.1646194 -1.9462745 4.704596 -3.0439155 -1.3297243 -7.0660086 0.13685265 0.7127251 -5.661298 5.0896206 -7.166603 -3.099088 -1.2053591 0.24770977 2.4167204 5.117657 1.6315824 -3.5728948 1.6027584 8.873007 15.674332 -6.73543 4.4759707 6.1624813 -4.601433 -0.4442101 -6.8946486 -9.561965 -5.083644 8.040417 3.4401574 1.0319328 3.5768683 -3.1131554 2.6466532 -1.9771094 3.6932015 6.0080667 4.360244 -7.463569 5.67416 -0.9114764 1.5159056 4.134131 0.515814 1.4828932	1-{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole is a member of the class of imidazoles that is 1-ethyl-1H-imidazole in which one of the hydrogens of the methyl group is replaced by a (4-chlorobenzyl)sulfanediyl group while a second is replaced by a 2,4-dichlorophenyl group. It is a member of imidazoles, an organic sulfide, a dichlorobenzene and a member of monochlorobenzenes.
24779360	4.36501 6.963182 2.9566326 -6.713809 5.927902 -7.477755 -2.7707255 5.821088 -4.5252748 4.2080746 10.435657 -9.295035 1.8454695 2.325336 -0.58000696 -6.0535207 -2.3869853 5.3465953 -15.570946 1.8187293 -6.891502 -6.9861145 -1.3981298 -11.734634 -7.3833637 8.364431 -1.4346385 12.477292 -6.9538774 -9.103391 0.35206947 -6.48371 -2.6859503 6.852368 10.051003 7.6515965 -5.291349 18.348248 -1.6779587 6.3561935 -4.466209 -7.0722575 -3.7712255 -5.6846566 -12.446378 0.2032327 1.3399203 1.1379169 -0.036053285 4.307659 11.484284 1.067347 8.438376 3.8853908 9.107682 -8.845514 1.7215852 -2.2469747 -3.3307958 -6.0911436 -0.9083494 -12.830925 3.7068594 14.655601 5.1604586 1.766461 1.4423128 -3.0664954 7.076704 -3.0538495 -1.2533708 1.0044589 -7.6550856 7.650694 -1.5015655 2.5379493 -7.579973 7.864308 1.6798774 5.69961 -7.2412286 -2.238201 -0.74599314 6.6026106 1.5892694 -0.78507185 6.988962 5.6720695 16.352573 -5.4867353 -0.5968031 6.241025 7.9693923 -2.1768553 -2.4608963 1.805443 6.7108355 -0.57395744 8.687882 8.102511 7.8013396 5.4548216 -4.1398916 -1.3578005 -13.191139 3.864558 2.6254745 -4.3145795 5.438315 14.224154 -8.021247 2.504666 -13.0567465 -1.6383567 6.0697093 5.0738616 -2.4392111 3.43187 6.952946 8.2648945 15.303768 2.311719 -10.781097 0.25737977 5.1096463 -23.878023 13.5490675 15.803281 2.1090336 10.896269 12.777469 -7.8593216 -6.688177 6.888399 9.20104 0.5496898 6.221279 4.0005054 17.857473 1.7029551 -8.077973 1.8819616 -0.85005903 5.073302 16.765926 -18.147486 -2.6448715 15.525499 -10.845466 1.9861879 5.9742527 1.4654124 -12.638604 2.467023 -6.4742827 6.928993 6.5710444 14.671968 19.597925 -2.4748073 -12.049668 5.167543 -9.101933 -9.302187 11.338648 -1.4996972 8.529813 12.754944 -7.64476 9.552081 10.172025 14.665031 -0.21579733 2.03606 -2.8395326 -2.1359818 21.38911 6.610758 -11.5017605 -15.179341 1.9523773 2.900628 -6.7645435 -3.3485792 8.581706 4.6879144 -4.540881 3.027669 4.476197 8.704835 5.8977485 17.199211 -1.7060697 -2.46963 -0.63232756 0.0007521212 1.396445 7.7734246 3.7459555 2.137124 -10.380844 -1.927811 4.182406 4.8495054 5.0031395 -4.6990805 0.51527774 0.3521722 2.0719824 3.738207 -6.0042167 -2.7784884 3.1828685 -9.147097 -3.0301461 1.7889808 -6.573294 2.176935 14.1069355 -2.8135102 -3.7345188 5.9911237 -6.606006 4.4084506 -19.999743 -1.2395931 -6.4471307 0.33785784 -4.7647667 6.6233153 3.8755562 6.035999 -6.522738 -7.991386 3.31919 0.75402886 14.31518 -1.078289 -7.2101784 -0.04453716 -0.03715034 -0.913162 5.079842 -5.601104 6.1485014 2.7695746 1.6658714 -1.7734634 -2.174635 7.2100096 3.955655 2.2389805 1.6692572 0.33671454 1.564981 -1.6529043 5.1862836 -9.614523 -6.806665 -5.283799 3.9651923 -6.718358 -0.3765537 -7.122296 11.590169 -0.7262746 0.24052882 -7.081841 8.061339 -4.5011873 -6.460443 -2.550264 5.5945354 1.407401 5.9526963 13.579054 -3.5932074 -8.284697 8.060326 -4.0928154 -2.7441561 -3.9986248 -7.345309 -1.0885093 10.974321 3.1807106 4.9728994 -2.966082 6.1496344 3.4568844 11.947904 4.4728417 8.572806 -3.9021835 7.2754946 -9.930745 -0.49444717 3.890512 5.5396132 8.497125	1-hexadecanoyl-2-methyl-sn-glycero-3-phosphocholine is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at posiitons 1 and 2 are specified respectively as hexadecanoyl and methyl. It has a role as a mouse metabolite. It is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine and a hexadecanoic acid.
135563673	0.15398222 2.9328897 0.5640987 -3.6255183 -0.25418386 -3.5284188 -0.83156043 2.7447271 -2.5370781 0.94857705 2.7565453 -3.6251457 0.66073096 -2.054963 -0.8014022 -2.1856308 0.11017844 0.51792216 -5.2429953 1.6030667 -3.4506192 -4.118651 -0.23150676 -4.9081006 -1.057617 2.0226386 1.8191378 2.0137844 -2.6354656 -4.3150897 0.032669604 -3.0019836 0.25737607 4.293214 1.9869143 3.4892035 -1.3223115 4.7406054 0.16400686 4.7049065 -1.9752073 -1.4559005 -0.40094662 -0.96310157 -4.8456163 0.59315705 -0.44493124 1.7766874 -1.2692375 3.7585027 3.1520233 2.053585 1.8191884 3.0701523 2.793223 -0.73906606 1.6736274 0.54925007 0.24891716 -1.7320619 0.2005179 -3.9964216 2.7438273 4.356185 -0.58409727 1.5948201 1.9843298 -0.00025998056 1.0447176 0.43118742 0.757833 1.4340802 -3.5483158 0.8027706 -1.9638112 -0.8435959 -1.8231457 0.9311328 0.34097242 2.038766 -3.6862588 -2.646899 -0.7279821 3.4691496 2.0915911 -1.8727211 -0.32305938 2.2685432 4.2727547 -0.903476 0.5427428 1.5734186 0.45199344 2.391335 0.37162605 1.0954359 1.2481403 -0.41746676 -0.38199967 1.2321651 1.9053774 1.1294374 -2.7565277 -1.8950249 -1.6428963 0.12508447 -1.5675787 0.54029334 -0.22138286 3.3531294 -2.6643126 -0.6706779 -3.552834 -0.20885721 0.14120942 -0.52551955 -0.38461816 2.8892589 1.776622 3.4114285 2.8545337 0.5871235 -2.6705732 -1.3073863 1.8820915 -3.9236908 4.6704617 5.2440386 -0.302775 2.5752912 4.6328516 -0.17985883 -3.407583 3.3875206 3.9103284 -0.8880589 -0.05814053 0.24950136 7.8093133 0.45779738 -1.560719 -0.06516719 0.07609375 3.2530901 5.6722665 -6.8177094 -2.0609 3.643313 -2.749447 1.1914766 0.91873133 -0.5711209 -3.9134307 1.570217 -1.0431017 0.6268671 4.3836975 3.2633436 5.852864 -1.7590293 -5.9406085 0.59992677 -2.216418 -3.2488692 2.2762272 -2.1899586 5.390617 3.1714063 -3.3924117 1.5873839 0.70185757 4.1817403 0.8622567 0.848236 -1.178692 -0.47727478 7.0350394 4.6567993 -5.0058403 -6.0342426 1.7354841 -0.82144326 -3.8954847 2.6136498 3.5319886 2.1358674 -1.767846 0.47666582 1.8528517 3.192911 2.9652083 5.0406804 0.8313761 -1.4746454 -0.6663489 0.41398028 2.00864 2.7587895 1.3683169 -0.6977569 -3.1752496 -0.6965792 1.4636166 2.9112687 -1.0544076 -2.0000272 1.5528698 1.2903631 1.3667518 1.965118 0.07900185 -0.23278484 1.5913028 -2.1164384 2.188918 0.9730321 -4.60731 -1.9053226 3.4622471 -0.52706873 -0.9201255 3.1704202 -2.9675531 2.9321735 -6.677926 0.83030844 -2.1105928 2.265823 -3.5115614 2.2071722 0.4040067 1.0354154 -3.7465532 -2.1246238 0.9992859 0.7735373 3.5263028 -0.02676405 -2.3147013 -0.19459975 0.5277395 0.08466141 0.74896073 -0.44568202 2.101889 -1.2146853 0.40523857 -1.0233116 -2.5927725 2.0663362 4.441267 0.9797325 -1.1632491 1.6711519 -0.5116249 -1.298147 4.158788 -1.7405304 -1.1456313 -1.5554245 1.3055327 -3.5003057 -1.1223191 -1.1069012 1.3687102 0.35739714 1.5822706 -1.0908239 4.21502 -2.4686837 -0.8263048 -0.69243276 1.5618895 2.4187453 2.3326037 2.3923585 -1.9857594 -1.1861994 0.7292218 -0.9021965 -2.897665 0.6860087 0.7703096 0.39071324 4.5801654 0.55045825 0.92813414 -0.20702815 3.0128179 1.0212113 6.016181 -1.1954547 3.89178 -2.1052487 -0.15586075 -4.6320777 0.91794294 -0.22864048 3.175987 2.2350068	N-hexanoyl-(2S)-hydroxyglycine is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of hexanoic acid (caproic acid) with the amino group of (2S)-hydroxyglycine. It derives from a hexanoic acid. It is a conjugate acid of a N-hexanoyl-(2S)-hydroxyglycinate.
26033	5.2545414 10.132961 -0.44990158 -4.179 1.630626 -2.9235425 -7.030218 4.046868 0.46399003 3.8921342 11.225815 -8.771626 4.6442804 9.984962 1.0362654 -3.8743467 4.8579836 0.63173884 -12.120339 7.59997 -3.5815122 -0.6769537 -2.0368104 -5.6033225 -6.081399 -2.2484372 -1.3126 7.3349795 -5.089878 -6.706174 0.9983059 0.8652023 -1.2328624 6.8294764 4.8606324 3.3706183 2.8441877 6.776507 1.9533668 -1.957948 -1.031529 3.7097082 -2.6855738 -5.717887 -4.395457 -1.676563 5.6308017 -3.6757505 0.54656655 1.3954768 8.754727 -1.8173404 1.7145607 5.5473347 3.4673429 -4.32257 -1.710678 -5.917997 -5.453943 -1.1577954 -0.5682473 -5.4880543 1.3589132 9.028553 0.27912033 0.813558 -0.9420235 -0.5266056 2.4830842 4.03823 -1.5049635 -1.445306 -6.550111 1.8210403 -2.352919 3.4585404 -7.2040353 5.671216 6.0677 5.794628 -0.85161775 -2.2399561 1.9122974 3.6991189 -3.5873578 -0.38891688 2.856545 2.7801352 10.450124 -6.0231323 -3.8245685 -0.08493915 2.490289 1.5035828 -0.26956457 2.3217893 6.336248 -1.3568387 3.253476 2.4367652 -0.118427895 -0.89767337 -4.266657 0.22062552 -2.873892 0.31335533 4.931016 -5.8677235 -1.6633489 9.234729 -3.6346364 -1.816034 -6.7405996 -1.763465 3.8414643 0.3303983 0.21244739 2.6170912 3.456927 3.3146348 6.6992626 -2.3466513 -7.3283873 -2.763294 7.462187 -8.564239 11.803593 4.6294036 3.122466 7.931538 7.222286 -0.7769509 -10.057459 7.6764526 8.969868 2.28937 2.303641 0.8299174 7.6555524 8.566739 -2.3253312 0.2556426 -4.4643807 0.99711466 9.348635 -8.04747 -2.7649114 7.9201884 -6.5034466 4.174615 4.8902144 0.80585146 -10.85143 1.179275 -2.2004821 1.6737518 3.5112839 7.313028 7.137144 -6.213323 -6.2514353 -2.153209 -10.6631365 -0.68498987 5.13464 -5.5330358 11.27285 6.3541174 -6.8916783 1.510361 4.7480884 1.9128829 6.017554 1.0262153 0.8740295 -2.3057668 9.427008 3.9785058 -0.7635127 -0.2030502 3.2401114 1.2849367 -1.1233573 -1.3639282 5.1655674 -0.4437677 -3.738732 2.8239229 -0.44069603 -0.13463446 5.090862 2.3640819 -1.6528347 -2.9114082 -0.46690604 -1.576425 -0.8604623 -2.4785166 -0.47563392 0.753112 -1.1340753 -4.5600157 0.8435533 3.895828 0.22732496 3.4404392 1.1015213 -1.1304759 6.014177 6.2463427 -3.3187802 2.6445885 4.424582 3.8055573 1.3745315 5.606946 -2.1822658 5.0198164 3.5582993 -0.57310367 -0.9030462 -6.9773417 -6.3731484 0.6139082 -10.6905775 -0.13139215 2.6217804 -4.0821567 3.2021062 -4.250017 4.4222884 8.253784 -0.6427794 -6.0519347 -1.099673 3.9238067 3.719551 0.026149321 1.0479639 1.0938493 3.1031353 -3.5323324 1.179616 -1.2923528 -0.06581442 -2.5385978 5.1754193 -0.10855625 -2.5939994 2.0617342 1.1630224 3.1665072 7.0163083 -5.132256 -2.7828517 0.6100261 0.5175696 -5.95786 0.81811225 -4.3963513 1.2651083 -0.17748424 -7.72253 -0.71949923 0.051076993 -0.2562315 -1.7858799 0.44711894 1.7587252 2.2500346 3.2692745 -1.6827976 5.9692264 2.95258 10.038417 -3.4675488 3.0913358 -2.827269 3.0086365 -1.0940353 -1.2992607 -6.7771597 -7.211962 4.890943 4.766611 -0.65851986 5.8510537 -4.854224 0.36666593 -1.8511413 3.2559967 1.2290916 6.493984 -4.973268 4.422849 -5.1205273 -2.3894038 4.2402945 -1.4417086 3.76548	Pyrazophos is a member of the class of pyrazolopyrimidines that is the ethyl ester of 2-[(diethoxyphosphorothioyl)oxy]-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid. A profungicide (by hydrolysis of the thionophosphate group to afford the corresponding 2-hydroxypyrazolopyrimidine fungicide), it is used to control Erysiphe, Helminthosporium and Rhynchospium in cereals. It has a role as a phospholipid biosynthesis inhibitor, an insecticide, an antifungal agrochemical and a profungicide. It is a pyrazolopyrimidine, an organic thiophosphate and an ethyl ester. It derives from an ethyl 2-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate.
11292824	-2.7352862 6.0215993 -0.01756461 -3.5912127 2.7515683 -6.750899 -13.36365 0.19871241 -6.0006204 4.539452 7.947923 -6.9034476 5.0426984 5.849542 2.4343147 -2.800586 1.6251733 4.0034184 -14.600706 6.5082273 -3.6522028 0.038187385 -2.2032351 -11.957814 -2.4243083 2.824578 -1.7133529 12.618856 -5.754172 -7.753949 -0.7273548 -4.286865 1.8578538 7.2099986 1.98351 4.5142536 1.151926 7.997988 -0.6150289 -0.05567094 -5.1134353 -0.93778586 2.9464128 -5.3110585 -5.5339637 -7.4580474 7.0522165 -5.3293877 -3.5750601 3.0904224 9.698519 0.60775506 5.6432 3.6152039 -1.1397539 -1.9595544 -0.90402955 -3.2570508 -3.6719801 -2.6973155 -6.1895185 -3.274179 -1.3250365 9.844532 2.294837 1.2622297 0.7332549 -4.2768574 1.4988378 3.9028175 1.5642276 6.23274 -1.6317613 3.5690463 -5.412174 0.60624355 -5.448182 7.6533465 6.4912915 10.757161 0.116841294 -3.3566904 0.32932907 4.597062 -2.4224172 -3.7249405 2.3407717 0.8778616 13.722673 -1.6644492 -2.2319546 -6.884523 0.63292676 1.7947266 0.92433715 2.4312189 0.39183393 -2.635854 -4.353044 3.5035133 2.588048 0.3976596 -6.10089 -4.034005 -0.8912024 4.1302114 1.387505 -6.2945347 -0.44886357 8.825154 -4.5082874 -6.632566 -8.396676 -4.092976 7.4791265 -0.72624636 2.4984384 3.5376306 -0.64675915 5.719036 4.6986547 -3.6691308 -6.3943405 -0.5065503 7.9464645 -11.46343 8.637258 9.037333 1.0823038 3.9957473 7.7663703 -3.768332 -7.44759 3.9381416 7.351115 1.8183708 -2.1628308 -2.0418408 5.2494855 1.4075809 -3.0677993 1.253563 4.814422 1.8474729 10.1782465 -11.63488 -3.4571695 5.6671433 -8.385721 2.8945599 7.26128 -5.377682 -6.778831 2.6766708 0.07449286 2.7307808 4.28283 4.483096 3.245217 -4.412558 -3.8258047 -0.2104602 -4.3930974 -4.6076555 6.5159836 -5.229398 11.64807 6.508017 -3.578834 -1.2167724 -1.0276535 1.6688378 5.9219456 -3.4699645 4.7489305 -5.839285 9.56668 -1.4599828 -12.181679 -5.2718406 7.1128044 1.5056278 -4.42896 -2.8612595 7.418597 3.5161896 -7.073399 3.0219088 0.76570916 3.2732568 10.26478 1.8541721 -2.239866 -3.6426508 -4.582831 -1.1029572 3.357043 1.2026489 3.1157546 -2.6065054 -0.03188888 -7.258789 3.4138837 2.6810715 3.152473 -1.022724 -1.4207635 -0.9185394 6.0553174 2.2556849 -4.313198 6.879227 4.3100038 -2.3129096 6.377864 3.3158865 -5.721486 5.601614 3.3207471 -0.19710736 5.668989 -6.9852276 -7.341299 -1.8164365 -11.628421 1.387693 4.287395 -3.1385856 -1.578253 0.78745896 1.9305258 11.585008 -0.8727697 -4.7225523 0.025372267 2.9358845 2.4827454 1.7832465 -2.7883036 0.36787653 3.6136265 -3.86814 0.77562976 -1.1977385 -1.3436078 -3.448613 4.8668313 -1.6877297 -6.6460767 3.5725658 2.976993 5.2949495 7.145165 0.30759177 -5.4898415 -1.7298169 5.111209 -6.1605754 0.17030063 -7.121145 0.7120724 -2.556288 -4.9114113 -0.355566 -1.771449 -2.8394485 -0.30304834 1.7991102 3.6806197 1.2865458 -0.46899322 -4.47202 1.6221019 10.203465 16.690317 -4.1700764 0.86039305 6.8741393 -0.28682372 -1.833667 -8.8939 -10.742525 -9.38333 6.0927577 6.7508407 1.9116945 4.260393 -2.2836385 5.8537927 -1.131336 5.9254103 5.9603243 9.402364 -4.771208 5.5838337 -4.893097 1.0442593 3.2307708 4.203357 6.1546497	2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)acetamide is a monocarboxylic acid amide resulting from the condensation of the carboxy group of p-chloromandelic acid propargyl ether with the amino group of 2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethylamine. It is a monocarboxylic acid amide, a terminal acetylenic compound, an aromatic ether and a member of monochlorobenzenes.
12253	-0.2431457 0.39179748 -0.18255626 -1.75859 0.09554662 -0.7156278 -0.24941346 0.6616724 -0.98050743 1.2842513 2.038573 -1.0613035 0.43000564 -0.8849258 0.26771083 -1.6826391 0.4456681 -1.1644188 -2.071263 0.92363524 -1.23291 -2.1536665 -0.83195055 -1.7875196 -0.49256805 0.16609356 1.6019216 1.0466185 -0.53899664 -2.2634096 0.5089068 -1.0519905 -0.15618318 2.1050959 1.168978 1.8799119 0.008021586 1.6214371 1.016725 1.2388242 -0.20901334 0.63372654 -0.57558364 -0.54022723 -1.0523726 0.10260024 0.1262487 0.52300334 0.16715068 2.3219237 1.4344033 0.027959421 1.1697412 1.4967618 1.526543 -0.41439533 0.9691378 0.23573294 -0.37542942 -0.8502253 0.6821842 -0.7263586 1.6324005 1.0632389 -0.87294036 0.8681421 1.257454 -0.08026941 -0.03963378 0.5590164 0.13774104 0.002318129 -2.699538 0.28448468 -0.67570126 -0.24108413 -1.6805158 -0.12661146 0.8190514 0.44650984 -2.0794082 -0.93342584 -1.0169195 1.8469982 1.5755858 -1.2023764 -0.06825155 -0.0861831 1.9156849 -0.12369829 -0.43922988 1.1206571 0.23334928 1.77692 -0.0031213388 0.29809684 1.2833307 -0.03133679 0.47727913 -0.12101428 0.94847727 -0.09418269 -0.96488553 -0.12826113 -0.4562086 -0.017915085 -0.9168129 -0.5201512 -0.22257449 1.9792405 -2.0719357 -0.41166568 -2.0401146 -0.3423078 0.9429227 -0.9702342 0.41318387 2.0209024 0.25456455 1.8658534 0.9216437 -0.0047090054 -0.002731949 -0.16948116 1.1156011 -2.0664983 2.7858944 1.7052016 -0.33981395 2.1819818 1.7443902 0.75655925 -2.77803 2.834576 1.3103982 -0.1971131 -0.086255014 0.37478498 4.281426 1.8895701 -0.62345874 -0.89850885 -0.63266194 1.478276 1.8120471 -3.2349384 -0.56765175 1.8256711 -1.9642491 0.10701573 -0.3874933 0.111807555 -1.8839674 1.3347073 0.13812007 -0.90716857 1.7002286 1.1944001 2.6369746 -1.3870815 -2.9894292 -0.11776349 -1.4819885 -1.3912313 1.443911 -0.69165796 1.6403115 2.070514 -2.7715466 0.43242842 0.6977258 2.0820622 0.7810989 1.056665 -0.3898849 -0.68140376 2.9947293 3.2213411 -1.5828717 -2.1127484 0.54882824 0.18790728 -1.0997133 1.2791364 0.8086559 0.5213372 -1.0618956 0.4168433 0.19394606 0.63200164 0.89516336 1.2831961 0.37028515 -0.32308576 0.37672186 -0.09988636 0.9393145 0.5282373 0.8842737 0.26886603 -0.7500731 -0.7884923 0.15093763 1.7708672 -1.4258157 -0.18489544 0.8031789 0.6877747 0.41884395 0.9298275 -0.57539016 0.18933773 0.7773067 -0.71818817 0.7871859 1.2072586 -1.1316178 -0.5033099 0.08672683 0.4423987 0.12570292 1.802111 -1.6955966 1.0123762 -1.403327 0.86739784 -0.1655584 1.0745718 -0.96225464 0.71625495 -0.52465457 0.19852391 -1.5595088 -1.4586852 0.8186693 1.1836662 0.5945032 -0.41326404 -0.6024861 -0.37353632 1.0314435 1.2145917 0.8808252 -0.5976444 0.041971654 -0.43555066 0.9827117 -0.36348987 -0.926852 0.5345381 1.5457219 0.48832664 0.7100115 0.38353568 -0.6898724 -0.5136643 1.3844925 -0.45974252 0.16956551 -0.8839998 0.32198048 -1.18224 -1.4684448 -0.47905552 0.13340676 0.50853574 0.48441896 1.199965 2.238302 -0.4518601 -0.22246182 -0.7708028 1.3593652 1.3401494 0.9682497 -0.8418347 -0.43456286 0.33794406 1.301322 0.5249003 -1.5907614 0.79882956 0.87356794 0.86619973 1.8071216 -0.42343578 0.47777227 0.11052451 1.2720901 -0.061340585 2.7880726 -0.4322103 1.7152939 -0.876034 -0.089029744 -2.9753249 -0.014131427 0.5696552 0.7877472 0.9287979	N-ethylacetamide is a member of the class of acetamides that is the N-ethyl derivative of acetamide. It has a role as a metabolite.
443638	-0.5664804 4.2513466 -1.794655 -2.6029487 1.5829155 -8.628684 -4.2723355 2.1354337 -1.9658208 2.4562888 5.2053814 -6.058279 1.109605 9.430883 6.0532255 0.630707 4.911609 0.34723404 -10.095101 4.817163 -3.1750624 -6.328307 -0.3691432 -6.060597 0.609372 1.143376 0.6606832 7.9104733 -1.4781201 -1.4051878 -0.094938666 -1.6237276 3.7664485 4.2554226 1.6915647 1.4249747 1.4497707 1.7948744 -1.0209856 -2.9527175 -3.6420434 2.1007545 2.2450092 -4.4074397 0.92017937 -3.5969138 6.687591 -3.08031 1.1777625 7.114675 5.5096707 -0.59016764 3.8147337 1.8134979 -0.59942365 2.3381548 -7.1601357 -2.344772 -2.816486 -0.8032241 -1.5872916 -1.9828644 -2.366068 2.6478882 -0.53563 -2.29154 0.9612754 2.147194 -1.8132894 2.0908074 2.2591078 0.91285634 -0.31776717 1.5495899 -1.0052117 -4.6181464 -6.864491 9.321177 6.659472 4.1546903 1.7459794 -3.8708446 0.4465751 -0.78033125 0.18224913 -2.5101726 0.7053232 -4.0733056 9.099971 -3.5477204 0.057542436 -6.0049276 -1.5973557 0.5783517 0.7676126 1.2569585 1.449077 1.2246518 -5.426634 -1.1082791 1.0316666 -7.1597104 -7.8009033 -1.6788837 7.1155825 2.482229 -2.1642892 -3.6094966 2.0004413 -0.69661564 -4.687175 -1.9831709 -0.55320823 -1.4132509 8.151146 -5.8766384 1.9323452 -1.831523 2.5621119 6.426428 3.1878638 0.4355034 -5.640964 -2.1939192 8.033953 -7.6086464 4.782536 5.297051 -3.9087312 2.5544868 1.5955237 1.6510351 -7.678585 0.006224975 9.613141 5.243096 -0.5198722 -3.2674363 3.0218 6.5223866 -2.492756 -0.7468387 -0.29782587 4.2684746 9.905461 -5.4255953 -1.9364265 1.819031 -7.579673 1.9366118 8.115399 -2.732955 -12.426589 2.3431935 -2.8582263 1.3470398 6.5775476 1.1037369 -0.5630032 -7.981653 -3.256287 -0.17801315 -1.3784438 -3.025291 4.840145 -1.6562555 11.749231 4.067197 -3.3854141 -6.3308496 -1.3563298 1.8764237 6.5361347 -1.7214918 1.3004979 -1.8847682 3.1163952 1.6689832 -3.0551724 5.014548 3.0444736 -1.0900291 -9.044351 -2.7438033 3.3573294 -1.7636642 -3.788402 -0.27445388 -0.46986842 1.6677281 4.603177 -1.0073116 0.35710043 0.49750558 -6.284229 -0.1097576 4.6195307 -2.14835 -1.1361959 -0.086150125 3.24001 -8.20514 2.6314867 3.7769651 0.8090086 -1.0967181 -1.5954536 -2.3203864 4.947298 2.9233232 0.257987 4.941777 -0.6865726 -2.3387365 2.6486967 2.1948512 -0.502401 2.2825506 -1.0476394 -4.2737327 2.9229794 -9.072894 -4.8424597 -1.1944222 -5.1744375 -2.9202247 3.2264268 -2.079541 0.972311 -2.7064388 4.6551185 6.749305 4.1413856 -0.5233184 -3.8817196 -0.33997387 -2.0245647 1.6680548 -0.21615654 -4.5166473 -0.48352292 -5.5772514 -5.2226014 0.65744823 1.5073678 -1.8186114 1.1354403 -0.93709505 -2.187053 0.1420767 2.2435977 7.5169168 0.80946785 2.239525 -2.415666 0.82251644 3.1629722 -6.3134894 -1.185255 -4.157462 -2.109918 -3.7954004 -4.666819 2.5180252 -7.9427876 -0.7078534 -0.03653401 0.5832962 1.0780101 4.8094587 2.124926 -2.5142934 -0.3671174 8.001685 8.561076 -1.8016704 3.7445483 3.9688125 1.5703028 0.1696457 -8.063081 -6.2243953 -3.525473 6.160943 4.797147 -6.0814905 0.8756947 -1.4780011 7.5886407 1.5260332 -0.6188041 -0.77357453 7.89974 -0.35191822 1.1079719 -6.349911 4.0941772 -4.0298085 2.105594 4.0200214	Apiforol is a tetrahydroxyflavan in which the four hydroxy substituents are located at positions 4, 4', 5 and 7. It has a role as a metabolite.
7650930	-1.5599362 4.0124454 1.2673045 -3.9544702 0.8842103 -8.267815 -2.8986125 3.9430306 -3.7857232 1.8461183 2.9682355 -3.9876118 2.1528344 1.463851 1.2431443 -3.5877585 0.9115354 2.5883365 -6.138091 4.5420933 -6.8727345 -4.142605 -2.7756693 -7.646322 -1.1970379 2.185763 2.2243133 4.9389224 -3.343167 -5.0382924 -3.305329 -4.1914306 2.146351 2.9719124 2.0660598 3.4547753 1.0394908 5.7421465 -1.2784768 6.5115056 -1.9493115 -1.8121994 0.79007494 -1.2441999 -5.3222475 -0.94817364 2.9599566 1.156391 -2.7705612 3.6991308 5.807783 2.002536 2.9831574 3.9809303 1.4215791 -2.8896904 0.045305282 -3.039062 -3.215142 -0.59019876 -1.3268509 -0.48802996 2.338209 2.1617022 -2.431613 3.604695 -1.1579819 0.58430177 1.1129166 0.08039874 0.12829584 4.836226 -4.6871176 -0.5768228 -3.2377758 -0.86009383 -4.2982607 0.90378594 1.725949 6.4720845 -1.2304173 -3.2918856 -0.95673454 2.6326659 -0.1627092 -1.088037 2.4018192 1.7361424 3.1130853 0.7655843 -0.6696133 0.9237638 -1.2993027 2.7477067 -0.86728823 0.89875025 -0.07430896 -0.77128196 -5.8939996 0.69632083 -0.25098586 0.82004464 -4.992044 -3.6789632 0.8523993 -1.6916585 2.1799092 -3.702038 0.8466729 4.27987 -1.0475136 -4.589069 -5.7916694 0.33184838 4.5343857 -4.302916 5.501843 1.7828025 2.1646132 6.588738 4.226416 -1.5265312 -5.732956 -0.49421063 5.798525 -7.167905 6.03502 6.898789 2.3309524 3.5124054 9.272267 -1.1986511 -6.899395 4.3078375 7.0036297 0.9383442 -1.8597405 -5.391836 7.292237 4.060861 -3.707627 -0.41800466 2.3578296 6.725192 9.973948 -7.7325463 -0.7537969 3.0618854 -6.875582 3.0681977 4.997056 -0.8004439 -10.078345 0.67325366 -1.6945451 -0.6406926 6.337815 1.2568493 5.321545 -5.5261593 -5.1648874 1.4941279 -3.4043307 -6.525426 4.4103265 -6.162119 6.7172704 3.658967 -3.4483867 -0.12885311 -1.9441373 1.4213662 3.3420658 -0.77958953 1.838566 -3.8039043 6.9695764 3.8603241 -6.1152906 -7.169773 9.88336 -1.6636326 -3.069919 1.3831444 6.4234753 -0.26888868 -5.7363467 3.144123 0.2934234 2.8661833 9.812796 3.9672387 -0.8209309 -2.915051 -6.353691 0.91330636 3.8620584 2.2652636 0.01487875 -2.1400747 -2.7951944 -7.7556515 4.52588 3.4957306 -1.5576057 -1.5739042 2.8768954 1.1847277 4.844813 4.273734 -1.2504262 4.521399 1.3743184 -1.1382196 5.987482 1.3952087 -6.7661953 0.31786305 1.0308882 -2.0556526 1.443987 -0.9079072 -5.327903 -0.28282356 -10.755386 0.09007351 0.8954878 -0.44649172 -1.6561894 0.122005284 -0.39663887 3.8267868 -2.8427176 -2.6988661 0.4816272 0.1294747 3.256285 -0.15759122 0.26467144 1.5115811 4.5005665 -3.689271 -3.043395 -2.2490077 1.8484094 -3.4828079 1.2696862 0.4024701 -3.951527 4.53481 5.2003603 5.2363706 1.1657553 1.7731212 -5.139461 -0.04919301 5.9833784 -7.633145 1.5663685 -4.4446063 0.007835155 -4.638208 -3.383352 0.7494745 -2.6050766 -0.00028660893 1.3765584 1.807171 4.3380985 -0.93373626 -0.82888037 0.31106913 4.100982 7.9754167 8.161361 -1.6228404 2.582049 1.7232444 -2.6738858 -2.718894 -4.4333816 -4.244735 -5.7879257 2.3446038 5.590624 -3.0372705 3.1856115 -0.15547153 5.1300898 -1.8914129 8.263316 0.65982306 6.07337 -3.123911 -0.05579342 -3.9510293 0.3258634 0.29017302 5.2463217 3.8716068	N-[4-(indol-3-yl)butanoyl]-L-cysteinate is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-[4-(indol-3-yl)butanoyl]-L-cysteine. The major species at pH 7.3. It is a conjugate base of a N-[4-(indol-3-yl)butanoyl]-L-cysteine.
126843448	-2.8861728 13.14631 4.7041883 -0.6974696 -0.040308446 -33.759247 2.0933096 -0.81340814 17.859436 7.756791 -2.027709 -9.785643 -15.197567 10.088313 7.7345986 -5.020356 8.8710375 -12.199388 -39.746975 19.62466 -9.811365 -20.341343 -17.202318 -10.402888 -15.7051525 4.204151 1.6969724 9.817129 -0.42930087 -8.265258 1.0385723 -0.58956134 6.1321 16.17651 28.326204 -0.15413961 -8.314122 18.049656 5.235965 2.027378 -19.457464 6.039853 -5.378141 2.7029479 -5.602704 -0.6314183 -1.9110711 8.254955 -5.115073 32.59499 12.048161 -4.9687576 14.491518 2.3017235 25.239542 2.3231351 -8.831649 14.053794 -6.432618 -3.1931167 6.69484 -13.470162 0.67019606 10.868625 -10.108485 1.3437667 6.071492 7.222192 -0.5780249 -10.863937 2.236164 9.112171 -16.597616 7.5574093 -0.8134212 -12.810955 -28.009779 18.908712 -1.2476338 7.7930765 -14.852887 -14.156781 -8.759571 7.4455786 8.210517 -5.4513054 12.347724 7.000926 12.856503 -5.4407263 -1.5812733 -1.3019911 -3.40278 5.6669183 -3.430537 -10.273386 13.006623 2.1293542 1.0764366 -5.4314985 15.648419 -1.1240922 -22.002386 -0.77991146 15.332745 7.8272686 -0.34854668 0.11232998 1.6973965 8.364654 -12.152684 11.648297 6.174366 -3.469278 22.782576 -15.37256 -6.716416 7.957184 16.63787 13.354638 15.869838 4.5301414 -19.26615 -8.312313 9.409014 -32.506958 27.142914 14.208444 -20.330076 12.849326 0.46249813 2.806011 -16.792658 25.398586 34.280415 6.7814913 9.309888 -4.9897504 24.956867 20.116842 -14.855383 0.21268582 8.16797 6.4389677 37.517895 -14.044469 -14.2058525 26.70345 -20.628893 5.117144 15.621614 5.677926 -11.657355 3.8779817 -0.34838352 12.94278 30.118305 16.263569 30.94798 -6.3046484 -31.10564 1.9946289 -12.123859 0.44759765 10.609407 -5.3232026 49.40693 12.836344 -17.120863 -1.5492857 12.991805 17.576311 13.014345 -4.9283867 -4.409066 1.3913078 22.669878 18.575905 -7.4696565 -4.8583903 -16.174122 3.5516176 -18.691074 -1.9949085 3.9172037 -4.2949777 3.3168638 -14.655454 6.278054 -1.5351737 14.342058 10.463662 4.7210917 11.391055 -1.1600876 11.865142 5.645596 2.0992227 4.460317 1.975162 -1.5247421 -2.487452 9.949441 24.172226 8.694505 -2.4067953 -3.7222254 2.5393362 0.70052713 14.926174 0.6862993 -2.805145 -12.015808 -8.591422 -4.680237 13.758294 -5.3355117 -0.04836172 9.486135 -9.535206 -5.1809897 -4.997783 -1.0615056 14.821381 -9.580962 -15.738099 -15.211832 3.7945788 7.3688912 7.459289 0.46541572 6.970428 4.264763 2.6042988 -3.7720857 4.246878 18.21491 -0.7840169 -22.539686 -9.812322 -4.5161047 -5.4889364 -2.0680563 -1.917273 12.032231 1.5238842 4.1186223 -11.957786 -4.997031 -2.6608377 6.255619 5.200014 -10.054839 11.042465 11.787475 15.682384 1.3372704 -27.510721 -9.3388 6.4142833 -11.623835 -10.316574 4.056017 -2.587624 2.8448186 -8.286416 11.794306 8.148186 14.996007 -2.7871785 -1.0596931 2.0099487 3.4993544 3.5262265 25.347586 22.50758 -2.4406376 -9.859339 10.218399 10.042691 0.5934278 -8.404472 1.9966389 -1.6143775 17.329308 -14.389745 -9.125476 -6.5819197 19.20804 6.74515 8.84866 -10.74999 27.78118 -3.189943 7.674059 -22.858757 -3.8933284 -7.3515754 16.003984 5.8906054	Beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->3)-beta-D-GlcpA-(1->4)-beta-D-GlcpOCH2CH2N3 is a beta-D-glucoside that is the 2-azidoethyl glycoside of a tetrasaccharide (Streptococcus pneumoniae serotype 3 tetrasaccharide) consisting of two beta-D-glucuronosyl-(1->4)-beta-D-glucosyl disaccharide units linked (1->3). It has a role as an antigen. It is a beta-D-glucoside, a tetrasaccharide derivative and an azide.
44123412	9.844908 20.567926 6.6190696 -8.218598 4.8353286 -25.092318 -6.622388 15.032638 3.5522609 14.209813 20.68595 -12.833622 1.0407352 8.909643 6.6348734 -12.026625 6.976915 -0.5877471 -32.40273 13.247929 -20.178516 -18.373325 -18.486353 -16.04154 -18.673445 5.7887383 6.816451 18.463018 -8.831862 -15.56489 -1.9493166 -1.9890586 1.1917295 15.200026 21.987757 8.714274 5.552281 16.064003 1.7046103 4.14848 -11.655437 -0.016155064 -4.2150383 -7.6338573 -15.34613 2.372184 7.8560405 -1.7255298 -4.4165335 4.5728865 23.333965 -0.7479092 12.319801 9.954096 16.510082 -5.0289345 0.8467567 -1.5871227 -8.20496 -12.174545 6.199951 -9.645463 7.422149 12.24169 -3.2389402 0.09229031 9.035649 2.4142263 6.692746 -0.94733906 3.0931633 7.44625 -20.257812 5.7915163 -2.6365392 1.9079012 -21.366444 8.239601 6.8361406 7.707424 -8.457197 -10.094621 -1.6876308 9.302265 2.7849486 -3.2061381 9.208587 6.7588797 16.25298 -8.353303 -3.6858468 -0.77123046 7.100383 3.3764007 -9.408702 0.47775412 14.353171 -2.1688454 3.7260146 3.214882 10.601355 6.8149257 -10.819334 -1.6801963 -2.1304522 -1.9678413 0.5295306 -3.1093156 7.854969 20.04572 -17.737213 -5.932298 -13.288467 -4.4503717 15.124965 0.070730925 -5.521558 1.572752 14.127874 13.267394 19.806955 -5.0918508 -20.461933 -0.24654388 12.729816 -25.192728 29.351706 15.46638 -2.7692723 20.63773 11.944277 -0.8056727 -17.856087 18.652899 24.38337 0.5469388 8.186892 -1.1547065 26.021305 16.743053 1.3360704 -5.893137 4.6694565 16.322466 26.491663 -23.626907 -4.7254534 26.337643 -20.847157 0.5261975 12.473322 1.2930112 -22.255663 2.0605423 -3.127544 2.4072022 14.5247555 20.040028 22.350168 -11.143509 -13.908844 5.228362 -17.784437 -10.442184 11.018768 -12.09352 25.964235 13.712006 -18.03583 -1.6565369 5.369311 14.267285 10.163393 -5.7822156 0.2659671 -5.7617493 23.420269 9.39724 2.82569 -4.370763 2.6347425 -0.57011676 -9.132064 -4.8917446 10.6090975 -0.11055261 -5.102295 -3.4135725 2.1400578 -0.71918213 14.645681 13.494552 3.9918385 -3.8117948 -5.528657 6.278335 5.7635603 -5.5573554 -1.7326005 -0.45349783 -6.818826 -9.632786 10.132175 16.561945 1.8761562 3.6750455 3.6814463 -5.060916 14.585486 11.591594 2.2773561 3.6564353 1.7163768 3.4418812 0.7470036 9.468312 -2.2013352 5.27756 12.090994 0.38587815 -1.932565 -6.181377 -9.390311 6.909829 -15.593473 -9.125462 -4.3079395 -1.1907766 1.7426546 -1.5155762 -1.1704706 14.051853 -3.5079942 -6.714603 2.2708642 0.011242833 15.602072 -7.098893 -2.4819298 -7.3922095 6.0814223 -0.33292934 -1.7109019 -8.5657625 11.362876 0.7394272 1.7554529 -5.1034336 -3.7145615 0.08657879 13.555904 8.626416 6.3922014 -0.54779446 -2.6167617 7.1305084 6.0601683 -18.10305 -5.1540956 -5.196092 -0.1837304 -8.601912 -3.9615438 -4.176324 5.3612533 -2.686973 8.736303 5.0978003 10.250822 -5.704921 -0.29853472 5.245053 14.70712 -0.28231543 19.96407 5.219365 0.80023634 -10.241202 0.48002616 3.1216605 0.37349543 -3.9941208 -10.674217 2.0604339 12.763335 -7.0862412 -0.3894497 -7.0209765 7.8893747 -3.0419242 16.733393 1.727104 12.702963 -5.7559257 3.777718 -14.54297 -4.446933 10.222619 5.978815 7.524147	Trans,trans-2,4-hexadienoyl-CoA(4-) is a trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans,trans-2,4-hexadienoyl-CoA; major species at pH 7.3. It is an acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans,trans-2,4-hexadienoyl-CoA.
136238698	-0.89054114 2.6907349 -5.2203135 -1.4880936 -1.3773439 -7.7020764 -3.0489683 1.0440855 -3.0355554 4.644087 5.267112 -7.597065 0.92835265 4.455964 1.960809 -2.2661607 4.7549634 0.3148051 -7.7352786 4.0664306 -1.9809058 -5.0555143 -1.5521394 -3.3742177 -0.7234485 -0.5287624 0.015110128 4.75051 -3.4173582 -6.242504 -0.99982804 0.039778322 2.2189674 5.783979 3.4301696 3.2572036 -1.051472 -0.093640335 -1.9003006 1.6147156 -3.4569752 4.1470847 3.9212694 -1.3446084 -3.7216628 -0.35344285 5.2257133 -1.9061222 -1.8971028 0.6325867 5.2131605 0.21142957 2.6803517 2.644988 -1.0927622 2.8978267 -3.9554863 -1.2804488 -1.8362753 -1.3749365 2.731763 -2.363632 -0.30168068 4.480047 -4.91956 1.3963737 2.0788558 2.9929676 -2.4550126 0.41067785 0.020425647 3.021214 -5.5437784 -1.5604249 -1.2178358 -6.065484 -5.7762394 4.3254747 5.5457377 6.73881 0.8217864 -5.105549 -1.0678966 4.7197933 -0.21472761 -0.9867589 1.6378111 0.16768283 7.223489 -3.4467068 -2.2783732 -4.3919015 -1.4746921 3.795784 -2.2087247 3.1154623 1.9938387 0.11880666 -5.540194 -0.7073967 1.3964866 -6.891451 -5.5398602 -1.0756624 5.912123 0.73415923 -1.997572 -4.9652905 -1.4111518 4.2637534 -3.5591815 -0.37898204 -4.757816 -4.474647 4.983413 -4.0231805 4.4489627 1.2823493 0.9668341 6.0129957 1.1349996 -2.5625927 -3.0679827 -1.2369878 7.9525967 -7.0068607 7.493074 4.7983346 -0.02307427 3.826381 2.700754 0.52330285 -6.608498 2.9116025 7.556839 0.35190287 0.51993644 -1.7886233 4.800889 4.6395264 -2.1389084 0.12804759 0.6739144 2.3930726 10.647653 -5.455558 -5.151937 6.3892384 -5.1140556 -0.6051005 5.4005046 -4.3757358 -7.4427114 1.0727676 -0.03592758 -1.1453238 4.8519797 2.0032349 3.9158275 -7.180458 -3.9934752 -0.47913706 -6.6148005 -0.3369112 1.2579744 -2.6152563 14.361265 5.7468243 -4.21593 -5.901922 0.2203697 2.390452 7.3161764 0.95040816 -0.22295539 -3.7859635 5.626742 4.0499654 -4.9877324 1.4960417 2.617899 -0.19289896 -6.5526533 -3.6752412 2.7808921 -1.1267735 -5.281924 1.5084618 -0.49657208 -0.8727757 10.65622 -0.017181702 3.0653658 -1.724603 -2.111679 0.652495 5.489707 0.11571053 0.15003048 -0.5738513 0.4538234 -6.661212 2.0078926 5.146218 0.84218645 0.6796645 3.4678779 -3.0970726 5.486029 1.9135423 2.765945 3.8076742 2.5384967 1.4296482 4.980828 2.9990795 -1.6944269 0.413835 -0.36058453 -2.6104696 2.826455 -7.409391 -5.4020686 -2.5572414 -7.5592685 -1.278123 2.5823648 -1.4368256 -2.6544843 -0.15382272 2.7622476 6.373449 0.20810309 -1.4708457 -2.2512023 0.88269675 -1.9561348 -0.71116066 -1.467653 -4.116382 0.05315789 -4.383401 -3.084902 1.0378686 -1.7470546 -2.5545385 2.398705 0.66996753 -3.84402 1.2095292 4.318244 5.7948575 -2.3513186 0.03213951 -2.451716 3.6227233 4.440187 -3.434644 -0.24680057 -4.540816 -2.2921925 -4.6241045 -6.977701 0.9427952 -5.2996945 -2.5334063 1.2331508 3.4443617 3.3500137 2.3942685 0.38996518 -1.3717246 0.9590802 7.4207735 5.655967 -2.072269 1.4872189 4.2854304 -2.4319642 -1.5052159 -6.4840584 -3.7622263 -1.8833932 3.9935274 2.7580426 -3.1949444 0.44121575 2.7077057 4.824362 2.5805857 4.8740096 -3.4370518 7.265768 -0.2702785 -0.4015009 -8.173363 1.620636 1.2316593 3.829526 3.2397077	6beta-[(p-hydroxybenzylidene)amino]penicillanic acid is penicillanic acid carrying a (p-hydroxybenzylidene)amino substituent at the 6beta position. It has been used as a hapten in the production of a generic monoclonal antibody for determining penicillin residues in milk. It has a role as a hapten.
38356814	-2.1426096 4.9056544 0.55239046 -3.0169868 -0.99439675 -10.761567 -6.8506346 0.24825771 -2.1421957 3.9046469 11.729521 -10.044446 1.6237202 11.603749 7.2518215 -0.7616495 5.173437 0.047839202 -13.0837965 7.9691176 -3.9155958 -5.543391 -0.29710346 -8.496363 -2.8029342 1.9456027 1.6956861 13.183961 -2.2371786 -3.4007854 2.1478724 -4.2495174 4.5208282 6.084997 4.525402 3.446512 1.7195972 4.1236057 1.0558236 -0.76996243 -2.8554637 2.5471783 -0.71333927 -6.9654536 3.8007164 -6.0260954 6.640459 -5.939291 2.0348372 5.6394463 7.7683196 -2.3377278 4.5049324 3.6424546 1.5827035 1.9779078 -6.203386 -1.3950548 -3.2195325 -2.35975 -3.3015134 -1.6634321 -4.544161 5.3334575 0.8059344 -3.621181 2.6724598 2.0596485 2.2698617 -0.46738976 3.334818 0.5848668 -2.8817601 1.08621 -2.689279 -4.7830486 -11.085006 12.0268755 8.1302395 7.387771 0.46177068 -5.3694067 -0.93078995 -0.43296427 2.3322504 -2.4391034 -4.417272 -3.8457117 11.027335 -3.6304457 -1.9148109 -4.5800467 1.5678877 0.223966 1.0817657 0.81211466 3.3056505 0.9395383 -3.9505727 -0.9645897 2.4426737 -8.392034 -8.28141 -2.1227539 3.1814535 3.988134 -0.08609873 -7.865999 4.397396 1.6730758 -3.9375942 -1.5434866 -5.3003373 -3.6423938 9.699322 -4.2048078 0.47265625 0.71143484 3.091424 6.3280234 7.5468307 -0.71377444 -3.4722145 -1.8847154 9.169254 -12.126901 8.494556 6.41791 -6.236387 3.7841132 2.0147905 -0.03908384 -10.342272 2.308427 10.759189 6.8664412 0.013263844 -3.8958936 6.3536863 9.227215 -4.2487307 -0.16974828 -0.9196263 4.198294 11.281191 -10.911717 -2.8800972 2.7606468 -6.5069566 2.5426621 6.7326975 -1.9933585 -14.586639 2.6256716 -1.5139723 3.9051836 7.1924014 1.1508236 4.604 -8.51058 -8.13763 1.5542163 -1.1175828 -3.779863 9.713955 -3.0169175 11.242189 8.196232 -5.581261 -3.663327 0.4998478 4.476165 6.264087 -1.4064085 1.7364576 -2.1621983 4.6141424 4.483954 -3.941498 1.4156616 4.049297 -1.2403069 -9.773724 -4.4627075 3.746069 -3.953746 -6.4403887 1.2593544 0.31212196 2.1010756 3.7787013 -0.30011362 2.3965726 1.4823887 -4.9543242 1.9236172 6.087414 -3.7551565 1.3269241 0.23335747 3.19596 -5.44793 3.936269 5.8636165 0.7229703 -1.6815324 -1.8731598 -2.609237 5.4279995 3.0766459 -2.8511171 4.9144516 1.485279 -4.848892 4.3836637 1.0032927 -1.1435475 1.828941 0.7176863 -3.1569812 5.0953546 -6.6453686 -7.937601 1.5729402 -7.014923 -2.6172543 4.7933164 -1.042676 0.28476936 -2.9747128 5.351537 10.396217 1.4095167 -3.1705313 -2.9064298 -0.9052094 -1.3955274 -0.4457327 -3.400333 -3.2351298 0.056342382 -5.8177223 -4.046339 -1.0071958 2.7389965 -0.3685813 1.479227 0.18130302 -3.3203092 1.4359345 2.3922198 7.938084 2.8684406 1.6056459 -2.5678983 -0.9487107 3.9808836 -7.5596495 -0.95143336 -5.415329 -1.6643353 -7.547474 -4.5449433 2.051033 -7.7295337 1.13604 0.2747625 1.4539347 1.8016859 3.2491562 1.5531548 -4.7521815 2.3118553 9.219276 8.63702 -0.8741149 5.3924503 5.814584 3.024554 -0.06312388 -12.232217 -3.904252 -7.1244063 6.3798604 7.700841 -5.08778 3.634612 -1.4756557 7.796528 1.6897686 1.2390305 1.2595599 8.760019 -2.2857823 3.1333108 -5.9071007 0.8562297 -3.0661364 4.0063868 7.229009	Glycosmisate is a monocarboxylic acid anion that is the conjugate base of glycosmisic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2R,3S)-glycosmisic acid.
132274121	-1.3910265 5.5800037 -3.573658 -7.6753507 0.7701788 -12.944584 -1.3939351 4.3855386 -6.222431 3.4356847 6.1487756 -10.733296 1.3004845 -1.4827335 -0.3020527 -4.9922585 1.0302807 -0.31581604 -12.622782 7.392059 -8.5116205 -11.225036 -2.2794318 -9.71735 -2.4475286 4.841623 3.1398773 3.716147 -5.9128885 -9.669163 -0.98240674 -2.7191863 3.6992612 10.8908415 4.092878 7.5071692 -2.839986 6.20318 -2.4657586 9.951976 -6.319206 2.1462557 2.2611773 -2.7753866 -10.25628 0.03466735 3.0181057 1.763281 -4.6130495 6.5958676 7.159079 3.7165456 1.9528711 4.278627 2.4805675 2.5576174 1.384038 0.46198 -1.2746996 -3.7336235 -0.5090167 -5.392462 6.642266 7.929832 -7.8909483 3.5891423 4.7420774 5.2243447 -3.5644724 1.7728889 0.06406784 8.818572 -9.732908 -1.7736636 -4.270652 -5.483236 -6.6059513 2.6734726 4.230788 11.230518 -6.019569 -7.6897616 -2.8534813 7.7062497 5.1287427 -4.398016 1.0447196 4.168783 9.794958 -0.1534831 -2.910116 -3.4403195 -3.5453842 8.602298 -1.0373342 4.3671737 1.3811988 0.030308932 -8.907038 1.7130045 5.2151423 -3.5424075 -6.156403 -4.5311794 4.6511526 -1.663697 -4.5221953 -3.2753034 -1.9143337 6.777011 -6.546327 -4.9284563 -8.337368 -1.4022868 6.493106 -5.6719513 7.261798 3.6676872 1.2107805 10.124684 3.3989148 -1.4527302 -9.332284 -2.233703 8.945343 -11.164419 12.0872555 9.745093 -0.5372447 4.377987 10.735844 0.8867593 -9.491699 7.5282593 11.954187 -0.67329353 -3.4139993 -2.0523202 14.49185 1.9810294 -4.070834 -1.521653 2.8341792 7.3650675 16.88957 -13.980598 -6.1762724 9.222964 -9.379969 1.5895444 6.5583396 -3.9874916 -8.503986 4.1114717 -1.6974167 0.79893947 11.975465 5.3566775 7.2241397 -9.533465 -7.6418123 -1.1406469 -6.5857754 -5.3781953 2.7681499 -6.623952 19.667913 7.972984 -6.3966246 -4.8297205 -3.2720742 6.140481 6.5840273 1.2782664 -0.38178056 -6.3186994 15.018211 9.723691 -13.156271 -10.500602 7.861369 -3.2380106 -10.072582 0.040398236 8.803851 3.123107 -6.6815066 1.0971422 4.6201653 3.8763194 14.601967 6.1901484 3.032617 -6.1899343 -4.7900386 0.45471665 7.7083807 3.5101528 0.6862432 -3.7631423 -5.4116206 -8.07003 5.2716217 7.737349 -0.78232515 -3.0788012 5.989677 2.0093842 7.549255 5.1775017 3.9654605 3.8963513 1.2159822 -1.1095018 7.3837714 5.213185 -9.25936 1.54094 4.151055 -1.6748904 2.5176787 -1.76014 -8.241088 0.24859524 -15.221901 -1.156157 -2.2809482 3.1948895 -6.994604 5.6705046 1.3233057 9.724367 -7.133011 -5.0875845 0.34942806 2.8309557 3.0448735 -0.33382022 -0.85544926 -3.2272243 3.6675396 -1.2031668 -2.019155 0.6734497 0.1416765 -5.810141 0.940743 -1.5570647 -6.3678308 3.2174516 9.3424635 7.208304 -4.0536747 3.516695 -5.8334804 3.968961 9.493698 -7.186477 2.6362967 -3.460798 -2.669389 -8.167893 -6.1772456 0.7715757 -1.2408955 -3.0741057 5.871108 5.347459 9.576536 -2.6494694 -1.7925273 -0.15847106 2.32013 9.683601 10.672288 -3.1991482 -0.502181 2.4714284 -3.1190698 -2.7772255 -9.282719 -5.237977 -1.722304 5.5459576 9.153403 -4.1347313 1.162204 5.0755353 8.497201 -0.62030804 14.617068 -5.9081416 9.783583 -2.680024 -3.9418225 -13.810313 2.8882108 0.7848809 8.192378 5.541854	Amoxicilloyl-L-lysine is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of amoxicillin by the epsilon-amino group of the L-lysine molecule. It contains an amoxicilloyl group. It derives from an amoxicillin.
70698318	-5.2745237 10.932016 3.8804162 -2.7428448 -3.29114 -30.28015 2.306596 -0.27557635 13.963449 7.215083 4.5115542 -8.251007 -11.664866 5.7878065 6.5701075 -2.5813262 6.9893007 -11.433433 -33.266407 17.524263 -10.89883 -25.096823 -16.242031 -9.090806 -9.47328 2.9818418 6.378262 11.325874 -0.7551414 -10.820544 3.535619 -6.874928 1.7901947 15.433255 20.360699 4.7555757 -8.519237 16.171654 0.75426906 0.3561104 -14.584501 8.767273 2.1825905 1.121555 -7.572618 -0.35715008 0.11527924 9.542687 -6.6030602 28.41695 12.726442 -2.3616052 15.128204 7.0284734 17.732502 3.4077923 -4.6450605 18.005577 -5.0717487 -5.591439 10.693754 -11.375687 3.9375672 12.355188 -12.784769 0.09348217 11.0819645 4.5242124 0.95618236 -7.899714 2.7524395 5.502414 -16.853844 3.470947 -1.3108082 -8.394362 -23.504795 16.073269 3.5172207 7.4262276 -14.143563 -12.5305395 -7.528 6.595817 9.12036 -7.5544863 9.129479 5.766922 14.945981 -1.8851666 -1.1726866 -1.3180789 -2.068159 9.096333 -2.99861 0.63992083 14.95351 0.2751227 -3.9940965 -4.8911743 12.226597 -1.6499943 -21.214735 -3.1746888 11.203572 2.626438 -7.2165685 1.8373847 1.8153726 10.21319 -14.000195 4.9681044 2.162977 -2.8037226 20.479456 -12.006979 -5.784115 10.592209 13.22451 13.833696 10.770784 5.272074 -16.729311 -7.745961 13.327501 -23.358706 23.29036 14.5315895 -15.692933 12.546192 1.4053341 9.020414 -22.227598 24.2091 29.283094 2.196968 6.2264113 -4.6467204 28.047049 18.169472 -10.730059 -1.9128413 3.2365494 7.808678 31.328829 -16.003168 -11.497234 23.330248 -14.19572 1.0451471 8.196885 5.611587 -14.355899 4.998666 4.5310287 7.0671945 26.375656 14.364906 27.464424 -6.4111223 -25.301678 -1.2703192 -15.355826 -0.1780301 5.6332383 -5.356954 37.512505 9.668628 -18.82624 0.5178971 12.176316 16.095167 14.23132 -3.4569793 -6.2650876 1.9353467 26.914913 24.162556 -6.590022 -4.7917933 -13.039018 3.0802853 -16.30832 4.7496057 3.994488 0.06711207 1.7095282 -7.321984 8.037898 0.57659066 13.136631 10.134096 7.3492384 6.7642493 2.8034503 8.708909 9.242616 3.4693995 3.8307946 1.5155222 -2.355857 -2.6000588 10.002797 18.760689 8.61256 -0.3066737 1.2159595 -1.0638816 1.5062141 11.351521 4.664947 -3.3297832 -9.536539 -2.8235853 -2.5992286 11.740785 -5.1816354 -3.1734529 8.135079 -5.9907417 -2.5939264 2.35251 -6.0176716 15.96008 -10.614931 -12.301947 -12.570075 10.60815 2.5168967 10.856349 1.183347 6.785538 1.20328 1.0425599 0.05051882 0.15977024 13.318815 0.34592915 -22.946623 -12.513187 -1.5429744 -0.23117307 -1.4595735 -3.4814734 10.9348755 0.742463 2.5073626 -9.553588 -6.952575 -2.278878 7.962078 6.364302 -6.876406 9.1772785 4.676825 8.6371 2.5017567 -18.10671 -6.8436995 4.602618 -7.3422904 -10.598203 4.0020313 -1.1179137 2.428193 -6.2226706 9.992459 8.535686 15.11717 -4.933726 2.7831144 0.7335223 -0.7958347 4.963632 22.690418 18.561203 -4.2601175 -9.810659 9.646435 7.495281 -3.6188223 -0.76004595 4.0280657 3.794872 16.386967 -13.645216 -6.4729266 -2.825733 18.359108 3.937341 13.993134 -14.869575 28.0958 -6.2089767 2.3343587 -25.565472 -5.737642 -5.7274814 14.994815 8.59045	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc6S is a linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-alpha-D-galactosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a galactosamine oligosaccharide and an oligosaccharide sulfate.
20054845	1.1882403 17.21527 -0.9842551 -6.605932 -12.593355 -35.973404 -8.85287 -6.7528224 25.962528 9.484315 13.462302 -8.716146 -19.509016 32.99191 14.845248 -2.0089607 27.45504 -12.63784 -65.44662 28.100283 -13.537563 -41.960865 -25.96684 -3.8188634 -28.837677 0.3073942 -3.334797 36.537888 3.0833304 -16.687742 14.322182 -11.47505 5.5145187 27.67502 45.930847 -1.0613703 -10.092174 26.104326 -5.9179697 -8.47072 -23.35465 19.960918 2.6855052 -13.838067 -0.2196646 -18.733696 3.145561 -0.50286347 2.5606492 42.58173 21.026688 -18.464317 26.661081 4.6977544 29.717049 15.906414 -19.057444 20.461918 -18.30839 -2.7147012 12.705066 -20.193443 -5.41559 39.65651 -14.571954 -8.083867 17.070297 17.045008 8.350726 -12.362722 -8.192457 7.1172986 -29.88328 10.703715 6.446987 -12.385442 -39.843437 37.697784 11.075217 24.071928 -28.51472 -9.713929 -5.3796134 13.350775 9.511776 -16.882847 11.017185 -7.280091 34.630413 -11.746318 -6.393961 1.4444207 -2.7664826 6.5947285 -13.803757 4.5041127 14.5591955 7.2022815 4.393932 -14.882231 25.127455 -22.193829 -32.152008 -4.2325597 25.401186 17.522808 -1.7715634 -19.63785 -5.818723 15.375307 -14.750346 10.589404 3.118266 -4.340353 40.78728 -20.875082 -7.361986 9.363624 25.383923 16.908358 15.017506 9.071443 -20.63158 -7.317857 24.33656 -57.417572 46.397526 15.4688 -29.674437 21.391716 2.853486 5.7818384 -45.70279 45.180275 54.30258 12.636411 12.533138 -1.6477153 33.45143 39.42292 -14.3018 -7.219625 -7.939003 7.0638566 36.59006 -25.07494 -20.164248 37.26643 -32.419518 -3.1677933 10.112179 10.271315 -31.284153 12.766885 1.4374892 9.044781 41.169136 22.112375 35.132378 -19.287977 -43.360226 0.7288327 -19.383059 -6.705849 6.9137793 -7.8811817 68.67126 30.965681 -39.086624 -7.963185 19.945131 31.126347 15.241828 -1.8771924 -13.978737 -5.212254 23.912575 29.731735 -8.562687 -4.2562647 -22.595444 5.4923506 -30.801718 -0.8798782 5.386381 -6.5194244 -9.95139 -2.1752253 11.285361 0.29303238 15.605823 13.4793 7.054224 10.617139 9.721073 3.6404178 14.339747 -8.568223 9.163129 9.755546 2.8647218 -1.9389526 13.600777 41.35626 14.193761 0.30673876 3.1484427 0.7234575 4.546274 19.683874 0.23796308 -12.305925 -18.08242 -21.310337 -8.184926 17.178972 6.116674 3.133978 4.6643276 -4.2800617 2.6171591 -14.989396 -5.5614853 19.32574 -16.956131 -19.99918 -15.80906 2.177451 12.656102 10.035086 11.364511 10.998693 10.624205 1.4627321 -0.617331 3.8599067 18.296288 1.0766689 -34.25446 -18.94819 -6.381349 -3.7885513 -10.987747 0.018571414 13.638762 -2.2940824 8.097486 -9.265336 -13.148752 -18.305984 8.752649 6.915727 -8.155583 11.52195 7.432433 17.442339 3.3364422 -27.93299 -5.18771 9.227706 -24.52534 -7.3672347 -1.0916301 -2.0123487 -0.27306563 -10.632012 4.19379 7.9725823 19.89833 0.75612974 8.692728 -14.762641 3.4061975 9.797706 40.68166 11.681679 2.927768 -2.7917922 3.7316566 11.287184 -22.099453 -11.352514 -6.7797723 21.855644 16.009993 -23.363382 -20.42455 -11.517851 28.568953 4.0218315 12.606104 -15.029455 50.09905 -11.525388 2.7957902 -41.698513 -3.7516685 -10.863756 9.539713 15.983375	Avilamycin A is an oligosaccharide derivative that is produced by Streptomyces viridochromogenes and exhibits antibiotic properties. It has a role as a bacterial metabolite and an antimicrobial agent. It is an ortho ester, an oxaspiro compound, a cyclic acetal, a benzoate ester, an oligosaccharide derivative, a dichlorobenzene, a member of phenols and a tertiary alpha-hydroxy ketone.
45266782	-2.9532306 12.824916 7.7056723 -0.07781422 1.3148804 -32.956497 3.1977713 -1.0378182 20.395615 6.408075 -2.0606482 -9.226907 -16.608387 13.703593 8.677608 -4.6121078 8.789904 -13.166728 -39.85211 18.600466 -8.945193 -22.583792 -17.574251 -7.9368277 -15.516135 4.284551 2.85746 9.212513 2.8561316 -8.101252 3.4381232 -2.0514936 5.281658 13.901291 28.704374 -1.3350059 -8.477732 15.830916 3.4060657 -0.5003519 -19.464546 4.7942386 -3.7026494 2.2609417 -4.292441 1.2680078 -1.6367114 11.618867 -1.5263754 33.876312 10.633703 -4.9089108 15.782377 0.8107626 23.590483 0.8547554 -6.911863 14.731759 -6.2765727 -3.3095827 6.0612273 -12.41346 0.37545705 8.990694 -8.627399 -1.7989401 5.4701195 7.4103274 -2.7255683 -13.478138 1.0775297 7.813518 -12.9081955 7.7482343 1.4945023 -10.764748 -25.415743 19.279572 -2.715137 3.057198 -11.848807 -11.496434 -7.9159904 3.7347429 7.619785 -1.8535136 15.786265 4.42183 11.525041 -6.1528225 -0.72699094 -1.8719753 -1.2946856 2.9150052 -1.336434 -9.361724 13.024199 6.1188827 0.04943697 -5.7578216 14.708302 -0.85988986 -22.019598 -0.26446077 15.926317 7.793752 0.09621611 4.6103115 3.3390965 5.423632 -10.873136 10.86432 9.082271 -4.570555 23.84117 -15.662413 -7.991629 7.004739 17.035805 12.874714 16.178808 5.3934555 -20.285938 -5.726051 8.693702 -31.388216 23.912643 12.150272 -20.479832 12.092565 -0.9688283 5.7257137 -17.210846 24.46628 34.97885 8.226694 9.964872 -5.4195943 22.412794 21.522411 -14.606801 0.8826361 7.75216 5.8849473 35.686394 -9.690501 -13.555618 24.937141 -20.499651 4.602424 16.171011 6.652621 -15.024206 5.123371 -0.99641454 11.102664 29.755754 15.903542 30.62675 -6.761364 -27.957138 2.224455 -12.817649 -0.6791207 9.373082 -3.7660222 46.522453 10.704344 -15.379514 -0.6245972 12.469879 17.683905 13.0342245 -5.2583923 -5.117986 2.6165621 18.700722 18.06456 -3.9357371 -1.2459052 -18.406136 3.9581413 -15.898883 -0.53927976 1.7786124 -6.9686713 7.3057547 -14.57289 5.1446257 -2.5169497 10.00444 8.729272 2.9579327 11.7399645 0.8580707 13.237677 2.2417865 1.5262408 2.8872228 3.4446874 3.3055415 -1.4865925 9.11492 20.938547 9.643394 -1.6904619 -5.5586653 0.96364945 -0.49356186 13.987791 3.7842927 -3.4505258 -13.688565 -6.745459 -9.260906 12.679596 -2.9914997 1.334461 8.055071 -11.876142 -4.576685 -4.3010306 0.796154 15.649621 -5.801344 -17.049202 -15.667813 3.5241401 9.086023 6.0385585 1.3646517 4.1056604 6.094037 4.3634315 -4.9989223 1.218376 19.175863 -0.953997 -21.941769 -9.612536 -7.0578084 -4.1375575 -1.8006886 -2.140705 14.375237 4.960297 1.8838838 -11.522267 -3.614834 -3.3691833 5.003095 5.1831913 -11.665531 8.9950285 12.766243 14.307692 -0.7316272 -24.485895 -11.813804 6.5848794 -13.009221 -10.223436 5.2553124 -0.6763714 3.1598206 -7.4093366 12.271294 7.381471 14.716239 -2.0117643 1.7520554 1.8333511 0.4583402 0.53565496 25.480259 24.43729 -1.2333455 -11.379482 11.2668 9.939504 2.8483264 -6.273565 2.2248704 -0.68142384 16.214691 -14.3807335 -10.248851 -7.757 19.869768 6.382077 5.28846 -8.240838 28.012623 -1.452858 7.5964446 -22.294195 -2.9308352 -6.5881705 13.141099 5.94512	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp is a tetrasaccharide comprising four mannosyl residues joined by alpha(1->2) linkages. It has a role as an epitope. It is a (1->2)-alpha-D-mannooligosaccharide and a mannotetraose.
25201295	-2.3263724 1.8984776 0.7160483 -3.7203796 0.0099767335 -5.6653037 -2.3561473 2.0276644 -0.7322739 0.57974386 2.4854994 -2.8680215 1.8721029 1.0201733 0.6541798 -1.8257457 -1.6816397 0.4814989 -4.7910786 2.309028 -4.85363 -2.8591866 -2.9913056 -3.3278472 -1.6758776 0.9859073 1.2141382 2.506499 -2.0814998 -3.9140637 -0.2306747 -2.9962046 1.6396916 1.3182634 1.146666 1.6464279 1.4180497 1.8681122 1.7339242 3.9156837 -1.3151453 -0.9026048 -0.49591166 -0.36138445 -3.5934336 -0.39893013 1.511683 0.8681814 -1.4260751 2.6779034 3.9073844 0.25758922 2.4003372 2.9495146 3.1007218 -1.3755565 1.5286717 -0.55508745 -2.7160373 -0.800657 -0.8766295 -1.1127925 2.651139 1.1546512 -3.4202874 2.523679 1.3547815 0.22386149 0.9972762 -0.36146227 0.24558726 3.5129523 -4.1592736 -1.8748741 -3.2767205 1.0490751 -4.410679 -1.4003094 1.011922 3.7421558 -1.9726716 -1.6035769 -0.14221467 2.3006215 1.3307533 -1.0180991 2.9018877 2.0404944 1.6000481 0.86051476 -2.3635318 0.1548509 -1.3491306 1.2979048 -1.6592575 0.75403917 0.7700423 0.73400724 -3.9443 -1.2610248 0.5708958 0.27334878 -3.1459925 -3.3768513 0.39332014 -2.6850147 0.27364218 -2.0263653 -0.16706415 3.251861 -1.7861874 -3.8544025 -2.4063709 0.16255645 3.0822444 -2.1613503 3.5311432 2.4833527 3.6764576 3.192048 2.3582704 -1.1471341 -3.3582191 -0.47013444 3.6610463 -3.973358 6.1968822 5.6248965 1.8722105 1.6345502 5.141981 1.3966281 -5.6655364 3.5562482 5.2139025 1.3677571 -0.29278815 -3.5565925 7.848863 3.2641752 -0.06577082 -1.2839639 1.6669846 5.2999506 5.7481227 -6.8702884 0.918422 2.009878 -4.7980995 0.46633244 1.595743 1.4099729 -6.844848 -0.6497116 0.24276713 -1.3867297 4.873029 0.7060473 3.7698302 -2.828082 -4.012378 2.3051643 -2.861977 -4.4144897 1.7980756 -6.7525144 4.9228168 1.834189 -2.8348906 0.53808194 -1.6934366 1.5460887 2.8182797 -0.38726705 0.9501702 -3.1057863 4.872282 4.4326744 -2.2469852 -5.3839326 4.1188035 -1.0625894 -2.2984612 0.9101705 4.422645 -1.3514177 -3.8691368 2.5830374 0.67851365 1.9133826 8.4664755 4.1636024 0.741977 -2.3054643 -3.007481 0.16118307 0.8436427 -0.09559555 0.15784346 -2.6341624 -0.54578197 -4.31076 2.1054168 2.3583822 -1.8008281 1.3402203 3.0322814 1.8149966 4.054725 4.226927 0.6850532 1.8195946 1.3211105 1.4801911 3.1927733 2.4428751 -3.5808806 1.2021182 0.38497642 0.6291624 1.3288764 -1.6494421 -4.292923 0.24154943 -4.9977107 -0.32296494 0.90823483 -1.107548 -1.7381548 0.12663136 -2.2434318 2.7400873 -2.3623145 -2.3449562 2.4682178 1.5828923 1.5782442 0.079238564 0.34247962 1.6700238 3.3759744 -0.796003 -2.4903858 -1.6729215 2.4687226 -2.5879793 1.5060446 1.4183875 -2.3213365 1.3136463 3.6905494 2.965771 0.3674699 2.3275924 -3.6361156 1.0748221 4.18796 -4.684316 1.2351687 -1.4513958 0.16510932 -2.505513 -1.1523108 0.83795416 -1.9413838 0.53321075 0.22252315 1.9718906 3.787005 -1.0159525 -0.882396 0.94513446 2.6431184 5.9627132 5.623149 -3.2696078 2.5621746 1.0116585 -2.6292372 -1.0004692 -2.0945814 -1.1394613 -2.3509047 2.342377 4.586296 -2.8544636 0.91572034 -0.22056475 1.9039047 -2.066251 7.3361173 0.7300461 2.7426343 -3.1134145 -1.192349 -2.6711862 -0.7902429 -0.0147731975 3.472968 0.7791592	N-acetyl-L-histidinate is the conjugate base of N-acetyl-L-histidine; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a histidinate derivative. It is a conjugate base of a N-acetyl-L-histidine.
51710	-3.524958 6.5402384 -1.5265996 -3.134644 4.3888373 -4.955614 -7.703528 6.4412913 -0.6639054 1.9187762 5.3210535 -9.334121 3.4501565 12.867323 5.6391 -2.8039367 1.9875491 1.9930434 -13.648493 5.5734553 -6.4976606 -4.693105 -6.881436 -9.377556 -2.9313455 2.1988046 -0.6957313 10.445394 -3.3561003 -5.0234265 1.694558 -2.8725371 5.8291607 5.99753 3.9754422 6.4296184 0.57546455 6.2891912 0.43313742 -2.3244777 -1.9794474 -1.1024296 0.76101106 -3.1528857 -4.224867 -4.800417 8.879669 -2.6008086 0.5295171 4.862992 7.259421 -2.7978797 6.1750607 6.7298455 1.5773845 -5.3445725 -1.2488528 -5.366992 -5.3818026 -1.8801497 -3.9455957 -2.7739723 -0.18303362 5.476196 -2.0351305 0.65485793 -1.2652055 3.2875059 -2.1605978 2.2049363 0.08360328 -0.12588242 -2.888145 -2.4187722 -2.7008495 1.0820355 -6.9356256 8.746227 7.568145 6.401949 -0.17204964 -2.975588 5.1048746 4.325744 -1.6358693 0.3869798 4.049037 -2.3176765 9.704907 -6.144639 -5.479142 -1.7455977 1.2523417 -0.83417314 -1.859545 0.59513974 0.15053537 -0.115561694 -4.6138864 0.82997304 -2.3079119 -3.2741807 -7.874278 -3.2091272 6.1476245 -0.077459574 5.013633 -3.2887192 1.866499 5.8613753 -3.5998962 -3.5399408 -6.7766156 -3.129269 7.188368 -5.466927 3.450248 0.95648 5.915974 9.958 4.8425846 0.25543183 -9.482384 -0.9606535 10.223914 -9.827926 12.40591 4.8368325 1.187698 5.8636503 8.439718 0.22621721 -9.86347 5.441202 12.504979 4.7302933 -0.22893223 -4.621474 8.96123 12.182921 -0.36711818 -2.4460423 1.4586362 9.720085 9.241058 -7.8076878 -1.414144 4.8005304 -13.058281 0.6884578 7.1964927 0.07043366 -16.681423 0.4127765 -3.2326422 -2.7486436 7.8953238 1.276682 3.983934 -10.721836 -4.944159 1.1461408 -7.8166575 -6.303948 8.54417 -7.702413 9.985776 6.2877345 -1.7746109 -2.9402611 -3.3531396 -1.8218527 8.695529 -4.27614 3.1116378 -3.3231707 5.143725 2.096972 -3.3138254 1.5097954 5.4627905 -2.3807418 -3.1969924 -3.4334056 8.510779 -1.574215 -5.137228 3.251004 0.5802147 0.02235657 12.5896435 0.42116892 -2.8541584 -2.418488 -6.7787066 -1.3187346 -0.32311985 -2.488607 0.28138006 -2.9729185 1.9081562 -10.7483635 3.8421395 5.5235415 -1.2184671 3.0157356 1.2034051 -3.6131911 7.5147963 4.01967 0.08615284 8.171504 6.735807 1.5865698 7.685156 5.167264 -1.8380969 5.64721 -3.2293618 -1.9507991 3.4657505 -11.149599 -9.768534 -2.9658105 -11.421444 -2.4904044 7.5979877 -7.6785226 1.8262981 -6.563273 -1.8377109 7.1006856 1.6970662 -4.8472424 -0.19607195 2.4183862 1.3073196 1.9802407 3.6008408 0.86680514 3.9632592 -9.81367 -6.70271 -1.7067682 2.477516 -3.4301324 7.7740555 -0.29190004 -4.9088464 1.7896518 7.104548 5.603991 6.3546214 0.740954 -7.1597877 0.2379176 7.0494356 -11.125385 -1.9520911 -9.495807 -0.16988313 -7.4730926 -8.614436 4.3258443 -7.811972 1.0760636 -0.54628545 2.3909926 3.280941 4.465583 0.9173757 -0.70696473 4.397468 9.368572 13.061836 -7.1602407 4.6983075 3.1392393 -0.054496154 -3.44514 -8.231375 -6.868448 -6.4472957 7.7429447 8.032959 -4.6059284 2.116501 -0.5570513 7.471683 -3.2696018 4.488974 2.9872723 6.7889977 -3.3905947 4.0217566 -6.008117 1.67669 0.5982541 -0.07772291 4.4127827	Oxmetidine is a 2-aminopyrimidin-4(1H)-one derivative bearing a 1,3-benzodioxol-5-ylmethyl group at the 5-position and with a 4-(5-methyl-(1H)imidazol-4-yl)-3-thiabutyl substituent attached to the 2-amino group. It is a specific histamine H2-receptor antagonist. It has a role as an anti-ulcer drug and a H2-receptor antagonist. It is a member of imidazoles, a pyrimidone and a member of benzodioxoles.
91850823	-3.5500846 5.8777056 1.5326327 -0.21019027 -0.12625776 -21.644974 1.9678255 -0.0063894093 10.746293 4.6525216 1.0492588 -5.160242 -8.726047 4.7979207 5.7276473 -3.572437 3.9012504 -7.8583837 -21.370825 11.526236 -7.5739527 -14.055137 -9.237862 -6.0475764 -6.873537 0.80514574 2.4050472 6.283787 -1.4764494 -4.305058 0.3983623 -1.1321278 2.891314 10.451296 13.506488 2.8053713 -5.106824 9.653113 2.1828363 0.44499218 -9.252594 5.1254396 -0.084268644 2.1891823 -4.334871 -0.5581252 0.74726146 4.522122 -2.9799914 19.53552 6.6503034 -1.053465 10.516668 3.7853248 12.5945215 2.5161245 -5.656372 9.464213 -3.7848182 -3.2327328 5.738145 -6.714891 1.0741743 5.1739793 -9.101899 1.6230804 5.1686425 4.2495346 0.7405642 -5.0269413 2.3384366 3.463705 -9.22897 2.485083 -1.2643752 -8.190119 -17.287432 11.125485 2.2089338 5.325644 -7.66113 -8.375204 -4.996482 4.3294444 5.2777133 -3.755081 4.070535 3.7687798 7.754445 -1.9810923 -1.219004 -0.547033 -2.8944857 5.9407735 -1.8441162 -4.0278463 10.211608 0.53478736 -0.90145046 -2.8516915 5.8547783 -0.91008985 -13.537481 0.09570374 8.25808 2.9444542 -4.1179385 -1.007365 1.5690637 4.453514 -10.281356 4.9059787 3.232145 -2.2035155 11.738739 -8.389344 -2.339092 7.092807 8.00246 10.221357 8.722346 3.0000226 -10.247533 -6.9118853 7.8593893 -15.788583 16.632751 6.817264 -11.207172 7.6804266 0.9301445 3.562733 -10.950793 16.063004 18.287981 3.4885926 6.0920005 -3.6506956 15.645586 12.159764 -7.9158497 -1.2109399 2.9074454 3.7510874 21.495043 -8.097537 -8.061574 14.666855 -10.115424 1.1799322 8.378713 1.0126779 -5.6622643 1.4582491 1.1524448 5.295914 17.16666 7.1120725 17.54622 -3.7724273 -17.273 1.0482888 -9.145625 1.1163474 4.2351904 -3.6205294 25.853424 6.7939773 -12.54236 -1.4158927 9.136966 10.642232 8.726811 -0.79026026 -3.1416898 1.0672997 14.3374605 14.151774 -3.7058628 -2.2092998 -8.509598 4.3326316 -10.657295 0.8282326 1.9200622 -1.0788006 1.6098847 -6.308533 4.1568646 -0.2674764 8.295868 5.885268 5.0292535 6.7309046 0.46858227 4.2613196 5.2017975 1.7053039 1.2143152 0.8804813 -1.8999217 -4.143916 6.908053 13.725338 4.3163323 0.9858601 -0.27170515 1.9832016 1.2182344 8.951922 0.3229897 -2.1505313 -6.8826447 -2.7440596 -1.7638699 7.574455 -2.780863 -2.2598312 3.3253741 -5.0253563 -3.5789974 -0.49991247 -4.0428987 9.235761 -3.8025272 -9.711617 -7.687535 5.8810678 3.8870907 5.4243803 0.29539788 5.445071 1.5181632 2.099831 -1.831319 1.8398662 9.877631 -0.6397127 -13.963418 -5.7415295 -2.6857247 -1.1806312 -1.47283 -0.9481846 5.3157387 1.1043985 4.1687727 -6.8237615 -4.0827484 -3.0955343 3.7026956 4.0460687 -5.494213 5.32768 3.4167147 6.994495 1.3955595 -13.383872 -4.1472507 3.476451 -5.3149514 -6.180376 2.8046637 -0.30271557 0.35616887 -5.089259 5.877535 5.956716 8.639803 -0.8179491 0.7505236 -0.32182276 1.6590253 4.525763 14.644195 10.989996 -1.9208446 -6.7043233 7.050098 4.6514473 -2.4108224 -2.123334 2.9450877 2.2245085 10.892852 -9.930517 -2.9634254 -3.088622 12.438228 3.5432487 8.592162 -8.636304 16.727661 -2.9073808 2.102253 -14.638159 -2.8349323 -4.4463344 9.979114 3.8178024	Alpha-L-IdopA2S-(1->3)-D-GalpNAc is an amino disaccharide consisting of 2-O-sulfo-alpha-L-idopyranuronic acid and 2-acetamido-D-galatopyranose residues joined by a (1->3) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate, a carbohydrate acid derivative and a member of acetamides. It derives from a N-acetyl-D-galactosamine and a 2-O-sulfo-alpha-L-idopyranuronic acid.
5322022	-5.4850774 5.1510763 1.7411168 -2.1258218 -0.30071756 -16.615322 -6.6518674 0.78931344 6.023893 2.3518898 9.443865 -13.059497 -4.3542356 18.76619 11.043615 -1.4963621 8.275098 -3.6155872 -24.151466 11.72149 -5.5798764 -10.976098 -2.2588181 -8.218513 -2.9641635 0.7496955 -1.9880542 11.446409 -2.516595 -4.452814 2.0503397 -1.3577449 7.070441 8.653996 7.7787404 4.7524805 -2.445086 6.5755477 3.674925 -2.7950423 -5.6962147 3.5527549 -4.469098 -8.438272 4.246523 -4.249749 8.801447 -3.4880764 3.6515224 16.21211 9.822531 -3.3912501 7.2619214 4.6233563 5.4321423 3.118339 -8.107429 -0.87301177 -5.7072887 -2.8847818 -3.1422272 -6.715034 -4.0280395 4.7181115 -1.4172311 -3.485313 3.0138066 3.859693 -1.2087038 1.8423288 4.6883574 -0.0988555 -4.0164948 3.8571472 -3.149906 -6.585831 -15.48165 17.878492 7.769129 9.328382 -2.647972 -8.787313 -2.0002465 1.1942073 4.2253737 -1.5706236 1.30444 -2.5594378 14.91729 -6.474023 -3.070328 -7.693099 -0.08992086 -0.2337297 4.0587153 -1.1477234 5.7952604 2.5665913 -2.8908885 -1.0749438 2.838885 -9.209797 -13.10988 -2.3034232 8.529624 4.726217 0.23523414 -5.9753265 3.8889139 1.3476278 -7.951465 1.1464518 -1.1687338 -1.4918638 14.544048 -7.403516 -1.903567 -0.02685862 7.608907 9.664339 10.419777 1.5071402 -9.4572315 -4.235006 10.628501 -16.193932 12.434205 8.663509 -12.576675 4.944349 1.9871138 3.2683954 -12.914179 6.725866 20.757488 9.030385 0.77040476 -4.7686877 9.605316 14.752735 -8.592371 -3.2215493 -1.1810693 6.5768547 20.326952 -9.795506 -4.917802 5.9969025 -10.937181 2.3239338 13.7329035 -1.5320919 -19.852709 4.4618673 -5.057034 7.492302 13.958674 4.6155787 8.606842 -10.753038 -11.485677 1.4782798 -5.2386913 -3.6628137 15.241295 -5.447079 22.42058 9.025267 -6.3638816 -4.063221 4.398201 7.382689 9.593832 -4.6756353 1.7497733 -0.31330657 9.815344 7.0456796 -5.5446634 2.960476 -0.6787625 -0.9339849 -13.239192 -4.2089133 5.0868387 -5.1419306 -5.1993136 1.1335912 1.3605136 1.5965871 6.7179375 -0.18277177 2.2384574 3.5544138 -7.0480733 2.3932507 3.6181664 -2.842359 -0.7966015 -1.572873 3.381693 -7.24706 4.7724943 8.386335 0.7297205 -0.7792527 -4.4104166 -1.2560515 4.0076146 6.2244883 -2.5383496 5.3987947 -3.4437182 -1.9689506 2.40447 4.82433 -1.654987 7.486808 1.2086174 -6.450949 2.3119335 -10.326033 -6.0797834 1.5383658 -7.362654 -6.3374987 5.4954596 -3.0752206 4.232932 -5.1095924 4.3687077 11.877561 3.5888124 -2.7294867 -5.7609334 -0.022209989 2.7870374 1.1636297 -5.9782257 -4.616854 -0.9890728 -8.198891 -6.0831747 -1.2241337 5.682039 -0.63593125 5.3064365 -3.6848273 -3.9548109 0.62262654 1.2391524 7.4193172 3.8235798 2.4999104 -1.009001 2.8993964 2.083076 -12.018949 -0.9363545 -5.895935 -3.9634645 -8.581881 -4.10059 5.9977183 -7.5886264 -1.4890622 0.47209948 2.3778138 3.661112 5.5066905 4.972862 -4.36709 0.28206885 11.974941 17.392876 3.8787136 5.17863 2.915164 6.18475 0.60909086 -9.715965 -8.98572 -6.9211364 7.072058 11.664479 -8.249217 1.8855581 -2.3483503 13.254809 2.9514418 1.4668877 -0.774798 15.676574 -3.750369 5.7018914 -9.350699 -0.046875514 -4.2858677 5.4618316 7.3682933	Tricin 7-O-beta-D-glucoside is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite, a radical scavenger and a xenobiotic metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin.
129626718	-2.3089547 9.974659 4.7111645 -1.3698528 3.0599747 -24.246153 1.0815725 0.39487523 13.536396 5.0829186 -1.291944 -7.6071525 -13.388263 9.772741 5.3484964 -2.8556468 6.3442025 -8.552691 -32.05915 13.22538 -8.151478 -18.306934 -13.154279 -8.315536 -12.121865 5.147373 0.8610006 8.667404 1.1728892 -7.4780874 3.1352613 -2.2337246 3.3873556 11.393381 22.997652 0.07247263 -7.5642366 15.407762 0.871192 0.82403755 -14.286916 1.3306154 -3.2382736 1.1188798 -5.618526 -0.36411223 -2.2308981 8.773613 -0.20222922 26.830843 8.267988 -3.2060795 12.474701 0.27963287 18.1848 -0.49886146 -3.9184918 10.23086 -4.0575333 -3.4129283 2.637489 -10.251247 1.7908305 9.106089 -5.1647615 -0.8016467 3.9018214 5.14657 -1.3134184 -9.465283 0.3604351 5.5886054 -12.030251 7.3436995 0.0067873895 -7.5712595 -19.623333 15.983079 -1.3849735 4.2273464 -12.604173 -8.358057 -5.433757 4.915018 6.5070515 -2.2011552 11.520183 3.549263 12.211405 -6.047595 -1.5233048 0.5853852 -0.42514196 1.8184012 -2.262052 -7.1340013 9.005365 3.530551 2.658467 -1.7034132 12.465229 0.32112342 -15.867916 -0.24997705 10.346573 6.8286214 0.87474716 1.8592924 2.6999848 7.1679125 -10.003129 8.855461 3.8622053 -3.0400898 18.558105 -12.124596 -5.051818 5.9236155 13.323277 10.905482 13.9438925 5.3448668 -16.62448 -3.964921 6.433483 -27.352953 20.419174 10.620301 -15.28543 10.632081 2.3825593 1.2460319 -13.485051 19.894829 26.961922 5.9306397 7.529944 -3.0601068 19.561968 16.295877 -12.119691 0.9158299 4.7247987 5.162344 27.849213 -10.441822 -11.794834 22.374765 -18.358158 3.8406422 13.07712 5.5791817 -10.735188 4.792954 -3.4179764 9.499266 23.798996 13.715885 25.457329 -5.81715 -22.542667 2.0446193 -10.908795 -2.0142288 8.902317 -2.421501 35.2358 10.547848 -12.006792 1.3134462 11.07428 15.165427 8.557222 -3.9893503 -3.8488083 0.44749323 16.569407 14.2463 -6.9298434 -5.4946084 -13.106354 2.823052 -12.77583 -1.2131122 3.6054559 -3.5527453 4.374042 -9.915748 4.8137007 0.23181249 8.945996 9.544018 1.6556665 7.9711685 0.37066635 9.06491 0.9427276 2.9860148 3.9771216 2.6216867 -0.28416762 -1.8871605 8.041905 17.02075 7.184234 -3.0049353 -5.0191894 1.3983107 -1.4926976 9.8838215 1.0609105 -3.6401355 -9.011437 -8.004627 -6.872942 9.884828 -3.2568638 0.6598328 6.1526275 -8.460324 -3.547214 -1.9129335 -0.014206141 11.809234 -8.86051 -12.460151 -13.427938 2.1922388 5.3383727 5.815943 0.27737463 3.7228074 2.6001148 1.6789634 -3.616631 2.0039163 16.955486 -0.20945626 -16.693195 -6.841935 -4.6665707 -3.2244523 -0.36751458 -1.9435437 12.057974 3.8026075 2.499075 -9.090828 -2.5283313 -1.7088022 5.235211 3.3825963 -7.793584 8.026739 9.083988 9.730395 1.0235615 -20.964296 -9.106127 4.186902 -9.165337 -7.7272453 2.9605348 -2.2729821 5.2362046 -5.6561832 9.409991 4.030306 12.120142 -2.1748497 -1.0820498 0.45140108 1.5073907 0.19993828 18.94933 19.498873 -2.363058 -9.912928 9.093757 6.749142 0.80373293 -6.4806867 1.0599025 -1.216504 13.917571 -10.295263 -6.9549136 -5.5611525 15.588808 5.097738 5.3516674 -5.8809104 21.80161 -1.8370754 6.557138 -18.227491 -1.4900018 -4.94601 9.468648 5.706428	Beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp-(1->3)-beta-D-GlcpO[CH2]5NH2 is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-6-deoxy-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
51351742	-2.6590621 14.396954 5.064622 0.257171 1.3029463 -32.953114 4.446041 -0.050306693 19.893673 6.7476597 -0.58420014 -8.238678 -17.098244 16.166523 8.782492 -2.7978985 10.056809 -12.316765 -41.182858 19.711788 -11.2975 -24.617579 -18.417215 -6.331819 -16.828485 4.412869 1.3573455 10.401762 2.8926146 -8.374759 3.4165995 -0.91716653 4.343624 13.786895 29.868553 -1.1955395 -6.871588 16.286282 1.1658696 -1.6649755 -19.14618 6.1618423 -5.1534047 -0.40272155 -5.754264 -0.36470073 -0.9804934 8.88761 -0.5789234 31.759548 12.083684 -5.223624 16.195726 0.368348 25.437147 1.2195613 -7.4311566 14.502483 -8.233795 -3.292355 6.428751 -12.227665 1.7712762 12.019677 -8.646292 -0.42901364 5.405612 7.920662 -0.33715922 -12.417734 0.22838172 7.5033355 -17.440023 9.180154 1.9531181 -9.783597 -27.521221 19.02355 -1.2884845 4.9772077 -13.921334 -10.592219 -7.2410054 3.9537954 6.545781 -2.8113103 15.656225 2.990923 12.2629175 -6.5568576 -2.85187 -1.6551168 -0.615767 2.5294864 -3.5334418 -7.5665994 14.370233 4.2097754 3.762353 -6.329804 16.376501 -1.2726337 -21.591764 -0.79365736 15.810433 6.7168527 -0.3324682 2.0644908 3.0191374 7.3452487 -12.994099 9.44444 7.0981936 -2.9606998 23.329319 -15.021422 -6.355149 6.4901667 16.952532 11.490228 15.698167 5.868029 -20.94196 -5.1016855 8.977839 -31.383795 26.135303 12.262141 -20.901196 12.820156 -0.110507175 5.4933066 -19.241806 25.881962 35.475246 7.5268517 11.169277 -5.674052 22.372337 22.523777 -12.71203 0.1201304 5.0781775 5.674336 34.074165 -9.756502 -12.76675 25.886757 -21.63794 4.2382946 16.39599 6.802886 -16.489557 4.8948135 -2.0034256 10.307093 30.228802 15.8242 30.261934 -8.575112 -26.864914 3.770638 -14.467125 0.42268413 8.496746 -4.232343 45.82903 11.40613 -17.28908 -1.9470496 14.452124 19.887972 12.01191 -3.6603317 -5.3761725 1.2425468 18.370083 17.217657 -2.3850951 -0.90784454 -18.386446 3.433081 -15.903787 -1.1036332 2.3439612 -6.9699554 6.0198317 -12.954196 4.9386063 -3.04096 9.659522 9.917226 5.117823 9.805306 2.0353324 11.324864 3.155059 0.5267436 1.0632768 2.850737 1.3866727 -2.2237222 10.814338 21.627218 10.166757 0.5951876 -5.3744626 2.0216768 0.8244501 14.667385 4.0462065 -4.023198 -13.357881 -6.2730784 -9.075242 12.341499 -1.6302774 2.8335898 7.905971 -10.303217 -5.9930773 -5.3038287 1.2582728 15.034256 -5.8919086 -17.55659 -15.545455 3.6573858 8.446225 4.8985167 1.2048476 5.358467 5.1066294 4.054231 -5.909443 0.5526984 18.578167 -2.3964114 -21.406403 -10.231303 -6.4632936 -2.4416113 -2.366367 -2.2681272 15.241981 3.9111154 1.4661468 -11.667551 -2.0486484 -6.1626477 5.4545007 4.6664557 -10.758597 10.396025 11.271915 14.504305 -0.8820654 -24.315716 -10.187576 8.665952 -13.996852 -7.8970957 3.4329205 -1.428651 4.1022735 -6.374051 11.638836 5.9320726 13.890979 -2.4289064 1.7078971 0.9100634 1.8481306 -2.777819 24.66023 21.991592 -2.8305311 -12.997909 9.86193 9.867 3.0297132 -7.5690584 1.1948855 1.1368058 14.245624 -15.058028 -9.027055 -8.852314 18.635275 4.6636486 4.011037 -10.560881 26.259628 -3.3396134 5.4917574 -21.666065 -4.82104 -5.8060894 12.036118 5.93335	3-O-(H2O3P)-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Galp-(1->4)-beta-L-Rhap is a branched tetrasaccharide derivative consisting of beta-L-rhamnose having a 3-O-phosphono-beta-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It is an oligosaccharide phosphate and a tetrasaccharide derivative.
6720	0.6665356 5.804526 -2.9311187 -2.365363 1.245508 -3.7875805 -8.304869 -0.79138047 1.7669095 -5.1071258 7.8685503 -3.6724956 -2.2423894 3.5722363 0.17536423 2.3598268 3.1536112 0.5181229 -10.657183 4.2088714 -5.9804354 -5.2424545 2.3523123 -3.1531534 -1.3305187 -0.5393124 -2.6816103 5.567309 2.0307791 -1.3687631 -2.873739 -4.246461 8.704254 6.3204465 1.2549279 7.2501187 1.5579814 0.86767375 2.451507 -0.66613996 -4.3036675 -6.51984 -0.118467346 -6.6291466 -0.55910516 0.16761242 5.6433244 -7.7759795 -1.0679398 0.20017666 3.8783894 0.43265346 6.835042 5.5186954 3.2821753 4.958382 -4.723269 -1.6034346 -7.1773252 -0.9033173 1.8343707 2.3195238 1.0265743 2.7850666 0.06185004 1.9821069 3.7604673 6.5455337 -2.5561287 4.254112 2.9322762 2.7671971 0.32563803 -2.8457596 -1.5574118 -2.343668 2.9104183 3.8062663 11.832183 5.613904 0.6248085 -5.4134746 -1.8748682 -0.6641666 -0.09998067 -3.2675824 -2.260158 2.9707882 6.6724567 0.6556392 0.79948896 -1.8720281 0.79635984 2.5235922 -3.1238513 4.7986116 -1.869988 2.5795794 -4.360534 1.7858361 5.5482984 -0.9243394 -6.3769727 -1.7426294 -0.647603 0.10005936 0.37621897 0.111436374 1.9364947 0.5376334 -3.5154202 -3.7355092 -0.61609584 -2.8021443 0.8353155 -2.2601538 -1.4967862 1.497194 -0.20851365 2.1445727 3.66032 -6.7110586 -5.1814356 -4.388691 3.7462246 -0.6934109 4.2760663 -0.05492258 -1.7620056 0.09432032 0.2128123 -4.992947 -8.029457 6.3700266 5.935512 3.6089528 2.2068443 -3.7605114 4.445175 2.7785716 3.4508958 -2.6108236 -1.1269568 0.53602505 4.1849074 -6.6578574 -3.4222898 7.385179 -3.7857575 -4.109257 3.2789373 -1.4433316 -5.6235757 -1.6375655 2.4498367 0.33389455 7.456654 -1.7502654 -6.202209 -0.69873315 -0.6115655 0.171647 -6.235702 -1.0187571 1.7174315 -5.64082 10.567891 4.431 -5.208127 -2.6468008 -1.8651122 1.6817693 6.8065653 -6.8410892 4.2372303 -3.9465907 4.354728 -4.49293 -2.3234246 1.0658652 1.9011005 2.0889769 -3.6123216 -4.259062 2.5781703 1.5390208 -7.7894278 4.6531677 0.3200034 -1.3033569 6.578809 3.9479167 -0.7995812 -1.269912 -7.4138975 -1.6939322 1.7712241 -7.381228 -2.3454866 -2.218 1.540218 -7.9389143 4.568532 0.9952276 0.87143743 0.23896036 -1.2969371 -1.904044 3.3804598 -0.40472054 -7.641847 7.6844425 3.4042866 2.438206 3.6979141 -2.6255515 -1.7454654 -2.1810672 -3.0280266 1.5797507 4.152302 -6.226396 -2.779992 -0.2232282 0.5008463 -2.5822294 6.6154246 -13.8132715 4.9069514 -5.0772285 4.3703685 5.105351 4.030366 1.7464991 0.7503847 1.0446084 0.97986007 0.7736196 -1.4308945 6.9338555 0.06987357 -8.413829 -1.6603067 4.6133065 -1.8165959 -0.8617566 7.516888 2.6840186 -5.461155 -0.2775567 -0.9204704 3.8259506 4.6713614 -4.6909046 -5.3586464 -4.8281493 5.94972 -1.5379198 4.816702 -5.5646296 1.4708265 -0.15844378 0.40541214 3.4737036 -4.6902494 -2.8075206 -0.7054462 2.2511685 2.46521 2.2853487 5.2398334 -3.7213275 4.2619495 8.953748 8.121452 -5.436819 3.5212717 5.471757 -2.941287 -0.8607857 -9.09076 -4.6345453 -4.2566576 2.9273567 0.35542196 2.0058658 2.0471168 -1.322765 -0.5359311 -4.0215883 2.9054832 5.620521 0.057422165 -6.332823 7.588033 2.125878 2.4564593 5.803217 -0.8035314 -0.0028431416	Pentachloronitrobenzene is a C-nitro compound that is nitrobenzene in which every hydrogen has been replaced by a chlorine. A fungicide used on a variety of crops, including cotton, rice and seed grains, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a C-nitro compound, a member of pentachlorobenzenes and an aromatic fungicide.
7261	0.56626195 3.0571327 -2.5921474 -1.2334723 1.8273592 -3.128825 -4.2157683 1.8739378 -0.7275253 1.8136941 2.5652757 -4.7556233 0.5989777 4.004521 1.6681974 -1.2751468 1.9460752 -1.0058212 -6.368718 1.4549636 -1.2636284 -2.0623217 -0.43594325 -1.6133189 0.76734495 0.41084418 -1.2969534 2.7998745 -0.99197686 -3.4017193 0.19814685 0.23335704 1.9457023 3.1507478 0.5679439 2.7337384 -0.45032692 1.7416557 0.7775039 -0.80022323 -0.93094623 1.8898221 1.2775693 -2.3589106 -1.7289689 -0.15909791 3.1652718 -1.6423467 0.48287183 1.8129689 1.9250779 -0.7884327 1.0584663 1.0094371 -1.5932486 -0.33640426 -1.2223828 -3.422302 -2.0119636 -1.6673226 0.13717268 -0.20857802 0.50867695 -0.59001255 -2.1465166 0.34379944 0.009951115 2.493332 -1.8710425 2.1221523 1.4524145 0.5916146 -1.8881354 -1.1280499 -0.81376743 -0.27562824 -2.0250516 2.473706 4.4528437 4.0027056 1.3411752 -2.1329937 0.2870838 1.0929765 -0.8210201 -0.35567197 0.2944502 -0.13542277 2.668954 -1.8831291 -1.6832227 -2.2096083 -0.40242922 0.2602079 0.31686658 0.86900145 0.9138579 -0.22519267 -2.8804603 -0.027620286 -1.3165346 -2.7255585 -2.2251158 0.4497461 1.9007901 0.12419907 1.6637151 -2.601249 1.9821604 -0.1701113 -2.8755233 -0.8669684 -1.5556797 -1.419845 4.6991615 -0.85579604 3.079521 0.2632606 0.4870962 2.7360544 1.3534633 -1.438637 -3.167822 -0.89965427 2.710536 -2.2917452 3.2520316 1.7341261 -0.4352837 1.5235803 2.6220489 1.1138567 -2.7385995 0.98238736 3.0011928 0.81764585 -0.62530077 -0.35873774 1.5294434 3.028145 0.21025547 -1.2339481 -0.7359643 0.7673465 4.823568 -2.2422707 -1.152367 2.4051917 -3.6768057 0.5290149 4.2886233 -1.7784377 -5.4206223 -0.10751243 -1.9818919 0.90725595 2.3869154 0.7972018 0.025586836 -3.7048547 0.40664965 -1.6979326 -2.525752 -1.3376757 3.3834686 -1.9947171 4.601307 2.8904667 -0.40760666 -1.5154045 -0.43984976 -1.0565451 3.8566175 -0.61565703 2.0354002 -1.0393784 2.623454 0.40860808 -0.18165621 0.2198511 2.595078 -0.6847473 -1.4666984 -2.9827433 2.6713378 0.82801616 -2.8954167 0.36148992 0.83866024 0.5760646 4.0631175 -0.8184719 -0.66014594 -0.419719 -3.387928 -0.5330625 -0.5591498 -1.3972164 -0.20919141 -1.6873286 -0.1563088 -4.292739 0.62724525 0.41800386 0.5207805 0.8528593 0.5132183 -2.3883915 4.0345383 1.2462183 -1.5112692 4.8369665 0.7296486 2.7305036 1.3569901 1.096746 -0.021833107 3.6458685 -0.7464486 -2.523049 0.79084337 -5.952752 -3.8174465 -0.2903915 -3.542055 -0.7053386 2.6766787 -2.7479668 0.77646023 -2.6134005 1.9187927 6.088185 -0.060383923 -1.0374148 -1.6176238 1.0394908 0.21023619 -0.14212015 2.2269855 -0.72779983 1.0201902 -2.44429 -1.0103163 1.5118908 -1.569977 -2.27618 1.9623228 -0.30681115 -0.609325 1.5209823 0.3628655 2.6508512 1.7932825 0.38148838 -1.0108504 1.4247175 0.9363763 -2.257739 0.39754555 -3.900398 0.2647469 -0.77396774 -2.3082292 2.8135931 -1.9675084 -0.56377876 -0.2323866 1.2028103 -0.950662 3.060607 0.41633442 0.88152814 0.8361219 1.8797028 3.793472 -3.1741288 2.8827608 1.8571126 0.5586561 0.0007913094 -1.7162634 -3.688242 -0.5235201 3.1867828 1.182267 -2.6409714 2.0963826 0.53123105 0.82537997 -1.5702281 1.0195016 -0.14955957 2.391461 -1.8991172 0.13992731 -2.9857712 0.7560173 1.0932335 -1.7763448 0.65224534	2,4-diaminotoluene is an aminotoluene that is para-toluidine with an additional amino group at position 2. It has a role as a metabolite. It derives from a p-toluidine.
54686377	2.1726146 8.425447 -5.288089 -5.396028 -6.8693104 -9.481598 -8.712446 -0.019441962 3.6486228 6.101999 13.355827 -12.987651 -0.12703033 20.419495 7.533205 -2.499656 17.973106 -1.4302094 -22.486412 7.5516205 -0.42030144 -16.241697 -4.724382 -1.8500905 -1.9831244 -1.8949466 -0.26923212 16.773453 -3.8099263 -7.770048 0.99791586 -3.0000625 3.2417665 9.946918 8.321689 4.079782 -2.9215627 7.847908 -2.104556 -1.143337 -5.3346696 4.1365623 6.6931663 -13.846597 1.3943708 -2.7483091 6.1632576 -6.1640444 -0.44791627 7.953964 10.373554 -7.023967 3.9163864 6.121231 -2.1092644 11.760141 -9.441185 -0.5302822 -6.178582 -3.9079077 3.6184032 -5.501604 -7.3669567 11.881008 -5.6265483 -4.808846 5.5352077 11.761642 -4.876307 5.9315066 2.4776583 -1.5780052 -7.749124 -1.897736 1.9770658 -5.9890437 -5.2735653 17.581264 13.249861 16.317678 -2.0686824 -7.2273064 -3.4202056 8.88151 2.3841767 -6.1485004 -0.474677 -7.9127097 16.741385 -8.204886 -0.24423921 -2.3182724 -4.3546677 0.281022 -1.9268454 8.942053 2.037578 4.1521826 -8.707299 0.059413955 4.1298985 -18.400454 -16.080679 -0.82506585 10.712988 3.5204434 -0.72618914 -10.3355465 -2.5335681 1.6176572 -8.257771 2.814617 -0.3889827 -3.3280756 16.222918 -5.9986753 2.2819774 -5.683267 4.7028027 13.302407 4.283886 1.4145448 -8.233585 -1.139454 11.1250515 -13.371447 11.441897 4.1643367 -6.3566313 8.585062 4.7557106 2.380759 -16.0089 1.0126985 21.092546 8.914374 2.7219346 1.5899453 12.569045 17.713232 -6.1545863 -5.5013137 -6.3346944 4.430485 8.036827 -9.064553 -9.69402 3.8969448 -8.866699 -1.7569457 4.8732734 -2.0031343 -23.219244 4.4915323 -2.6316733 1.9204276 11.520459 4.969043 0.04864061 -10.617516 -6.540369 3.5095441 -4.3496814 -5.154127 3.9405823 -5.58559 18.343332 7.52754 -8.483204 -9.742483 -1.9161948 8.045746 7.213092 -4.0275097 -1.8163267 -1.9038138 3.4432125 6.4861817 -3.5409522 6.5075235 -0.15312189 -1.7381346 -15.910332 -5.330518 5.4595633 -6.3722887 -13.373101 9.103377 0.8058753 3.1416483 8.299895 4.9317675 2.5159452 -2.9270282 -4.9105086 0.7365193 11.210695 -6.218349 0.050254703 1.3628402 3.6059031 -9.249628 3.4684968 9.740882 2.2915647 2.2715325 5.4623513 -2.5589337 8.998503 7.9888887 -0.12507492 8.37229 -3.3749583 -6.885321 7.5452023 -0.29862893 0.21194884 4.848312 -0.49542266 1.9238906 4.4560623 -10.559948 -4.5244412 0.26946467 -6.29418 -8.757141 6.4574814 -5.92804 3.3313112 -4.0484457 6.2198253 7.658876 2.944138 -5.283652 -2.0511243 3.4875576 -1.1305141 -2.0756288 -0.8305489 -11.68948 -2.1411147 -5.4571104 -11.390953 2.1441872 -2.9372075 -7.2259836 2.3687208 5.228973 -1.2102717 -4.356937 4.0715065 5.268996 -0.0054097474 3.5530453 -2.2589657 3.546823 5.2794747 -7.2572703 7.1615343 -6.0497 -5.45318 -9.855982 -9.064134 3.9476445 -8.697911 -1.0139519 3.6067884 2.55124 2.6129076 0.90072197 6.6895175 -4.109287 -1.8661942 20.543139 8.400805 -2.9070253 4.5474863 11.122687 0.0009846985 -6.6802597 -19.98152 -9.305005 -8.56791 6.411301 6.207602 -11.503646 -3.3098137 3.0831745 13.656246 2.7166543 3.0592248 -1.7307956 17.910637 2.5926857 -2.5701394 -13.413486 6.6873493 -3.5717387 6.2048764 11.973167	Viridicatumtoxin is a tetracycline-like polyketide antibiotic that is produced by several species of Penicillium and Aspergillus. It has a role as an antimicrobial agent, a fungal metabolite, an EC 2.5.1.31 {ditrans,polycis-undecaprenyl-diphosphate synthase [(2E,6E)-farnesyl-diphosphate specific]} inhibitor and an antineoplastic agent. It is an organic polycyclic compound, a polyketide, an enone, an enamide, an enol, a spiro compound, an aromatic ether, a polyphenol, an aromatic ketone, a cyclic ketone, a tertiary alcohol, a secondary alcohol, a tertiary alpha-hydroxy ketone and a primary carboxamide.
51351714	-6.041554 17.167961 8.724959 -3.7264397 -3.0586066 -42.79538 3.8798609 -1.3702898 22.990005 9.760498 1.8377732 -11.177276 -19.227652 11.4812765 9.192115 -3.738917 12.25076 -17.532913 -49.656162 25.253132 -13.092552 -34.8005 -24.751375 -12.121942 -16.842787 5.7794323 8.283944 14.775487 2.6297 -14.532345 6.451555 -8.111066 4.4952188 20.266523 34.450565 2.632256 -11.815795 22.434967 2.8687558 1.1093174 -23.708017 10.203887 -0.6857786 0.9487709 -7.9507413 0.3120754 -2.3724785 16.760406 -6.331415 43.08927 17.60047 -6.182852 21.113668 5.8454022 29.554184 2.256755 -5.958343 24.34649 -7.660304 -6.240823 12.065627 -17.182278 4.3665614 16.60559 -14.580107 -1.3834786 12.97378 7.9552393 -1.2901763 -14.740965 1.6667581 10.551768 -23.616169 7.22442 -0.34020358 -12.597564 -33.927044 23.202568 0.4411082 6.721544 -21.045568 -16.814085 -10.924282 7.4214773 13.496912 -7.8227987 18.83152 7.0893726 19.502413 -4.9947147 -1.3711578 -1.6569825 -1.4155494 9.357709 -3.8067632 -4.6041303 17.940645 5.1750565 -3.7463763 -8.550335 21.79466 -2.6930516 -30.071451 -4.3324747 18.619715 6.6078176 -6.3721514 5.3435264 2.725103 12.809973 -15.654287 10.383216 6.0473776 -4.249418 31.959917 -20.477413 -10.404999 12.88772 22.170319 17.71422 17.155222 8.293309 -25.217533 -7.8157635 16.180183 -38.435078 32.74464 20.955702 -25.457863 17.471514 0.241489 12.446175 -30.79343 35.034817 46.010235 6.5314403 8.642679 -6.535003 38.755077 28.06502 -17.268444 -1.3972757 7.440548 11.661808 46.086536 -21.227945 -16.59267 34.520782 -24.73372 4.0475006 14.4848385 10.8107815 -23.452219 8.95184 3.8307507 11.587477 40.286015 23.08846 41.733303 -10.032502 -38.78694 -0.44099846 -19.770851 -1.9466181 10.34788 -6.530093 58.999287 14.84983 -24.957935 1.1389861 15.807051 23.430614 19.41482 -6.1867857 -8.50717 1.9291493 33.666317 31.23442 -8.636564 -5.6333942 -21.599094 2.330241 -22.87186 4.3159995 3.8486857 -5.120496 4.991959 -14.461103 10.204743 -0.60927975 16.533484 12.789611 6.876535 11.3646145 2.9556463 16.57396 8.473328 3.4927375 6.0156994 3.944222 1.3353894 -0.619522 12.445952 27.953995 12.329974 -2.7620633 -1.4784207 -0.537867 0.7152833 16.709354 7.609493 -4.9216957 -15.407117 -6.7991576 -7.952564 17.438297 -6.989185 -1.1614724 12.95209 -11.191093 -3.285648 0.29019582 -3.4560487 22.893785 -13.658445 -18.94519 -19.812748 10.88191 5.9770956 13.3513 1.4326508 6.515466 3.911422 2.2320065 -1.9911591 0.90936255 21.017452 -0.34782985 -31.489439 -16.381578 -4.6361256 -1.5243444 -1.7678246 -5.418605 18.73198 2.9371302 1.2104623 -13.369323 -7.7484303 -3.060678 10.741933 7.5482836 -13.253916 13.064483 12.503123 15.291437 2.113608 -29.262796 -12.462153 8.012221 -14.343763 -15.399886 5.648616 -1.9453934 4.204603 -8.320278 15.705322 11.569051 23.120247 -7.6671453 3.5962763 2.6813643 -0.50865465 3.1857698 33.209442 30.383564 -5.0094247 -14.365798 13.410992 13.386728 -0.6988244 -2.9838238 5.712348 1.3967613 21.883825 -18.742065 -13.332446 -5.90025 25.940145 6.1589713 14.242656 -16.534674 39.7308 -6.0475907 6.6961236 -35.94105 -6.3999624 -8.714637 19.57448 10.62887	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp is a amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.
104321	0.60247254 4.712624 -2.5373044 -2.8778021 1.4438629 -4.2991076 -4.243557 2.8509495 -5.27041 2.4767172 2.5209947 -3.6963034 2.0219126 4.149109 1.8460014 -2.1836643 1.4272763 1.5965955 -3.6650922 2.3973584 -3.0909472 -0.99328756 0.4986316 -5.4737926 0.8023803 -0.25373474 -0.49058527 4.6577806 -2.5620573 -3.2916105 -1.5758524 -0.9401609 1.6348529 2.1526206 -1.0658815 3.750176 2.549462 1.4953213 -0.93306494 1.5322063 -1.9035546 1.6837237 2.3132424 -2.3004112 -2.4848146 -1.5850186 6.1082826 -3.6943524 -1.0232544 0.34876943 4.311054 1.2145848 3.0562005 2.4372 -1.7420714 -1.4381915 -1.7847581 -5.3164783 -2.7254677 -0.3700648 -0.74157166 -1.2918835 0.08624956 2.3890812 -1.1423113 2.5904126 -1.6382961 -0.762809 -0.9484492 1.9168487 0.28490305 2.505695 -2.5546372 -0.03257744 -2.1546988 -1.5947286 -4.073362 2.4233198 4.819717 4.5862427 2.4560583 -2.5630815 1.5464525 0.20131496 -1.5041335 -0.28154907 1.6219709 -0.7542107 5.3054795 -0.6522309 -2.6123166 -3.6751192 -0.76070166 1.8557096 0.17859605 1.2158529 0.8518725 -0.54393554 -4.399415 -0.063714184 -1.4008778 -3.901422 -3.7680974 -2.265758 2.0236392 0.93151444 0.0036531985 -3.5275624 0.7096888 2.162308 -1.4301046 -3.5302386 -5.4119816 -2.2413864 2.6680403 -1.7796046 4.7743173 1.869678 -1.0528114 4.168253 1.8061217 -2.7823703 -3.0206304 -0.18309143 6.0189214 -4.9990163 4.234535 3.6786675 1.8178258 2.1246116 5.559076 0.019156858 -6.277366 2.3238418 3.9905794 1.348208 -2.0564022 -3.6078193 0.59239894 3.0873718 -2.7506585 0.7113875 -0.1384649 1.9386268 6.4762383 -5.3190923 -0.67459637 1.6522267 -5.5006366 2.7129595 6.172631 -4.3848705 -7.0692677 1.0718005 -1.484904 -1.558305 2.0612543 0.3492877 1.1331829 -6.1192493 -0.38763997 -0.40767428 -3.7584763 -2.3631246 3.3348358 -2.5444856 6.640725 2.9770985 -2.103948 -2.5460842 -0.48139992 -0.937616 5.317345 1.2137682 2.3260756 -2.8165486 3.6586611 0.43572512 -4.545023 -0.8925808 6.8790545 0.28195027 -3.4350047 -2.3576407 3.4607356 0.17797688 -6.025399 2.7288299 -1.8382812 0.03124497 7.1160336 -1.6754725 0.06983663 -1.4680433 -3.758861 -2.657955 2.7738304 0.8867802 -1.0089445 -0.6235947 0.056900978 -8.28251 1.1806571 1.965701 0.43515462 1.1820633 1.1767633 -1.3446599 5.1458826 2.5959654 -0.6927935 5.4548693 3.183776 1.1189147 4.1509814 1.9387726 -2.90724 1.5877119 -0.6344407 -2.7912614 2.280045 -4.7969303 -5.523474 -2.519111 -6.326908 1.0183342 4.589196 -1.4360596 0.31104317 -2.5720854 2.584997 6.0691986 0.9657142 -2.79132 -0.9978677 1.30329 -1.9827943 -0.18660298 1.6366383 0.23658162 0.9013805 -3.4332223 -1.4762655 0.6153539 -1.6501193 -2.2503486 3.4486673 1.2598243 -3.4391246 2.6968386 2.13394 5.2245884 2.2497213 -1.5708196 -3.8491557 -0.09244189 3.3393018 -1.0323662 0.8809479 -5.982266 -0.28023067 -1.8027238 -4.948148 1.5234032 -3.5020335 -0.5066821 -0.99276865 1.0953004 1.2351643 3.4156406 0.9009083 -0.9011347 2.1481264 5.361198 5.914657 -4.8368015 1.54323 4.373682 -0.7895445 -0.022857435 -5.2023754 -4.3479247 -3.1134522 4.698653 1.5236787 -1.595895 4.743188 -0.30708978 1.990206 -1.2324556 2.3073962 1.3468381 3.786446 -1.6622396 1.0495404 -3.8051212 1.3137565 1.9321654 0.7680103 2.8395634	Decarboxysuprofen is a thiophene substituted at C-2 by a 4-ethylbenzoyl group. It has a role as an epitope. It is a member of thiophenes and an aromatic ketone.
24883454	0.36114687 5.4688783 -1.4080607 -1.8922617 -5.0351753 -10.193179 -2.168101 2.2398376 0.7164819 6.441566 -1.8735118 -3.170967 0.15351218 0.22479773 0.96450675 -1.6614338 5.0993276 -1.6107526 -8.181834 5.4791794 -3.9201422 -8.581357 -4.445297 -6.6822796 -3.9682446 1.0544938 2.6694973 6.184062 -2.3262534 -4.73163 -2.826228 -2.0471818 2.0694869 7.1790037 5.702097 2.9602263 -1.6875534 6.8735075 1.4046644 6.2051086 -4.719633 4.0622945 3.6224627 -0.66611594 -4.2257648 -1.6173648 -0.21232545 0.74113905 -3.1997218 6.051405 7.026451 -1.0439497 4.8508654 3.3930335 6.4414577 2.2803452 -1.4284091 1.2561524 -0.30011168 -1.1512467 2.9771254 -5.99053 -0.6524564 6.7966437 -5.611547 2.9656382 2.6254892 2.9882293 3.6584907 -0.70491594 2.9999151 8.220257 -7.579969 -0.41404712 -1.2871845 -5.0772467 -7.5905294 3.1941917 1.1764815 4.7195125 -4.901993 -5.1626663 -0.7521464 3.9669356 3.8216455 -5.2625356 -0.14244068 2.522368 4.3837237 -1.0208694 -0.41192 1.9004813 1.1963279 6.118413 -2.370113 -0.5482272 2.8575718 -2.8398385 -3.2744763 -3.7889853 3.9234073 -3.1100507 -8.440553 -3.77338 1.6013838 -0.010086209 -3.325697 -3.209267 -1.0154448 3.6705947 -0.70938534 -1.0185146 -3.2474477 0.24354348 2.2893445 -3.536239 1.6084237 3.9998157 4.034197 3.8829367 2.3626828 -0.7399931 -3.731406 -3.8513818 2.689384 -7.0228257 9.975242 5.2362447 -4.7867227 3.4582164 4.7991667 2.4365325 -7.7260675 5.5293546 10.294955 2.344066 0.63140756 1.1729003 11.370125 4.533868 -2.2314742 -0.95609456 -1.1581213 4.804436 9.699237 -9.439221 -3.343185 4.8775864 -5.136871 3.6426969 1.8272842 -1.6560789 -7.8574452 1.2991014 2.5566359 1.9656903 9.962635 5.7678556 8.317491 -2.9393094 -12.226327 2.0741248 -1.5219595 -3.1509109 -0.8697528 -5.046327 12.675166 5.795275 -8.293112 0.27430466 0.9260323 4.231683 4.1660185 1.8620399 0.06262329 -1.0730437 7.519037 6.933294 -1.9756048 -1.6246386 2.9006798 -1.1356243 -7.6944847 0.10081163 4.864582 -1.1527011 -7.142049 -0.6829668 2.0217519 2.1712606 7.5266547 5.2128315 2.9371824 -0.3800632 -2.3990798 1.1377656 7.844722 2.8183894 1.784913 1.15652 -5.4016304 -2.6692429 3.5007355 7.9443 -1.1058024 -1.422859 4.656958 0.19467466 4.272605 5.806727 1.3477991 2.0660746 -0.35850227 -4.212538 4.753853 0.44446024 -6.0223737 -3.6184995 7.117113 -2.7757194 -0.39195147 2.6928663 -5.10859 6.1100025 -8.151631 -1.8701733 -3.811522 5.1486273 -2.4179301 2.2570748 3.2577858 3.300986 -1.7528782 -3.121276 0.481517 2.8059726 5.844973 -1.2490053 -5.879794 -3.4761877 -1.2837727 0.105054244 -2.7898295 0.21787122 0.09970345 -5.7691207 -1.1828684 -0.9789969 -5.2180314 -3.4401877 5.8432016 1.9913237 -4.867552 2.1972616 2.7493105 2.8997865 5.534264 -6.1668043 0.07657543 -0.013207957 -2.964692 -5.273941 -1.1503735 -3.2343228 -3.3881402 -0.42771822 3.6997268 -1.391922 2.6169002 -2.6540513 -2.8774846 2.240219 3.1290092 3.8653977 4.3778644 1.1177256 -2.5824966 -2.2852774 -1.3050427 -0.5294226 -6.020958 0.646412 1.7074848 -1.0633769 1.5491471 -4.2721667 -1.5277194 -1.2205917 3.6339617 1.4840754 6.2982826 -4.1180167 7.833423 -1.0063082 -1.1646583 -8.435272 3.0587611 -2.7379797 5.1926084 4.9286847	(1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid is a tricarboxylic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate.
71075	1.2179664 4.662122 -5.880155 -3.2325757 3.951892 -5.857129 -8.345842 3.2439005 -8.475019 7.5305395 4.092717 -12.257227 0.67481226 -5.0583415 -2.156068 -4.0458703 1.3949904 0.1366893 -12.193867 1.0258248 -2.6909194 0.61394536 -1.7584348 -8.175461 -0.84369874 4.752562 -1.8309789 6.4686413 -6.6574974 -6.096854 -0.006881335 0.12986377 -0.042908043 5.526917 3.5242426 -0.849033 -8.549001 7.3469143 1.0653881 5.176693 -5.2475495 -3.108819 -4.0961995 0.6596937 -9.438159 -2.6233737 -3.0086122 -1.1733738 -3.7744381 3.9664967 1.9729714 1.6602573 2.0353634 2.554331 3.000285 -2.7810702 -1.9923022 -2.1744313 -3.034573 -4.644327 1.6003588 -6.500761 3.5034478 6.36157 1.7693592 2.478892 2.1128368 3.4819906 -1.7186148 1.200482 3.8235552 1.0878041 -8.412144 2.7719646 -2.3483844 -2.2739925 -0.2734202 1.5205173 2.606761 7.793959 -6.2403116 -3.8409007 -8.077933 8.906532 1.3099066 -2.0164294 1.7761083 3.0720034 9.0468855 -2.2587404 -0.23399982 4.6370435 -1.5167181 0.93917364 -1.9672153 -1.985085 -1.6573839 -4.682093 3.1812057 6.805722 5.0295606 3.9558501 -4.9936023 -0.19270676 -0.31211495 0.4477129 5.3473854 0.8644354 0.9288478 5.6725674 -4.6132007 5.9140744 -5.798123 1.1935283 5.532513 -4.101938 3.1831048 0.70835286 1.7375937 6.526448 4.7109456 -0.20154391 -4.754174 0.89502317 -0.13324378 -6.710235 6.1982007 9.432297 3.8000216 4.021891 9.871457 -5.3216543 0.09810035 5.4320097 1.6717119 -5.9217677 0.28127524 2.4805226 9.175864 -0.5122174 -4.154833 -2.1910782 3.305584 2.4619942 8.80162 -7.796056 -5.6741357 10.472832 -10.114709 0.50485545 4.4296684 0.5412834 0.35252765 0.38891754 -3.0081193 2.7808495 6.09813 8.029316 8.941277 -0.50432074 -6.880171 -0.6204433 -3.2095802 -4.784042 6.9723277 -1.1719326 7.733219 5.839562 -1.1301 0.17650539 -2.3088295 4.3230395 0.9784104 0.9574567 0.64858514 -2.953148 8.635036 3.6239314 -10.177056 -12.226696 2.6774423 -1.1699462 -4.2451267 -3.870681 6.86491 4.391116 -1.880802 -2.7007303 6.4885087 6.8878508 9.267653 8.383771 -1.1492437 0.4034655 -7.2029915 3.471222 1.8381484 3.7676454 5.3440375 -0.62864137 -6.200175 -6.795457 1.2367711 3.3250203 1.4294552 -5.418621 1.8883867 3.2292364 2.8657248 2.1280768 -3.7919388 3.3355105 4.3810186 -6.494196 2.0962596 1.3014305 -3.810303 -0.60584563 5.4670024 -1.0804591 -0.90242904 -2.239357 -2.348256 2.8195717 -13.45643 3.4671493 -4.110571 -6.268468 -7.6504393 5.7089605 -3.1904805 0.25912255 -6.9575424 -1.1875355 -0.3831597 6.003199 7.19044 -0.7008595 1.0794921 -0.7437904 1.743341 -2.1150157 0.62325966 0.59667486 -0.6328068 -0.946367 4.193965 -1.356402 1.4334279 7.0953817 5.725226 -2.4014356 -2.7920094 5.939782 1.1689935 4.6723356 3.2440813 -9.09857 -2.6864853 -3.2631755 2.3988695 -5.502183 -1.1525823 -4.046011 5.1459556 -0.385934 0.04931985 2.255228 4.2786674 -0.3212355 -9.211969 -1.046401 2.9188259 1.3158958 -0.9472621 4.521971 -1.6558491 -0.80651534 3.7514913 -0.7465739 -2.7357414 -7.007521 -1.4125036 -4.7626843 6.513617 -0.82318866 3.2439454 -0.36341238 0.5653149 -0.2897181 4.7146854 -2.393217 2.6175401 0.53026295 2.9375503 -5.645454 4.6983514 2.1020217 3.5522938 5.6156354	Synthalin is a hydrochloride resulting from the reaction of decamethylenediguanidine with 2 mol eq. of hydrogen chloride. It has a role as a hypoglycemic agent, a nephrotoxin and a hepatotoxic agent. It is a hydrochloride and a guanidinium salt. It contains a synthalin A(2+).
45266889	0.917553 1.4368824 -2.4010177 -2.4312558 -3.6778917 0.83347404 -1.7703657 1.918921 0.55429316 0.64279234 4.7353077 -4.703372 2.5882463 12.579293 3.2054057 -0.8730595 7.7776775 -2.3569622 -7.2616487 2.5408132 -1.1002157 -2.9523997 0.31062293 -4.047227 -1.6271204 -1.907367 0.57902855 7.9889545 -2.9865417 -1.1280147 0.5647986 -0.55059975 2.3507257 4.265858 2.8314867 4.9481606 -0.5817444 3.1717186 -0.12867418 -1.3627262 1.5868744 -1.1961796 -0.26841387 -6.8717384 1.3457782 -2.1260962 4.4007006 -3.424828 3.1766577 4.477739 2.8422446 -2.8688564 3.446217 6.0221653 0.93957573 2.0150595 -2.1192322 -1.9003011 -1.674912 -0.55975586 -0.22052622 -2.5102863 -2.4615734 5.298947 -0.54364413 -1.730201 0.24716724 3.0370445 1.153148 0.528592 2.976098 -1.1169779 -2.6821167 -1.4684635 -1.1322055 -2.2950385 -4.552592 6.4391594 6.7546988 5.595249 -1.187608 -2.4048917 0.47580454 2.223664 0.8121409 -0.6266762 -1.864419 -2.4216466 5.53493 -2.2555587 -4.076141 0.83508444 2.9082932 -0.27941233 0.4572503 2.7718432 1.8943218 1.6186191 -0.9133959 0.9461616 1.4384297 -7.357968 -5.1772866 -2.0049279 -0.68687344 2.107957 0.9533669 -3.4032774 2.5843554 -2.1271343 -1.57306 0.20984791 -4.54077 -2.094819 -0.09622693 -2.9058948 0.123986125 -1.5962572 1.520383 4.061881 3.4221656 1.5289674 -1.0363978 -2.2586603 3.9452002 -6.4583 3.7627583 -1.9901152 -3.233949 1.9239918 2.7419727 -1.2960153 -6.876478 0.44038725 6.1258607 1.277183 -0.6169549 0.67687726 5.782421 6.4230456 -4.495961 -2.0068104 -4.7846136 2.8772726 4.641562 -6.0221066 -1.6426239 1.807978 -4.7987494 1.4381297 1.367713 -1.1481304 -11.218615 3.228188 -0.32035005 0.008237824 2.4269834 3.8874397 3.0255103 -5.242301 -4.254977 2.3560758 -0.96048456 -3.3027372 4.327832 -0.83524865 2.8499396 6.816856 -0.5286736 -0.357911 -0.22920543 1.7566047 2.0051658 -0.93152165 -0.507762 -1.4932079 4.1607304 2.4452217 -1.3151207 0.87236786 3.2895606 -0.13533196 -2.6070087 -2.3177574 3.139887 -2.999645 -6.0912876 2.1515834 1.8130238 2.0520263 3.636268 2.6114419 0.011882618 -0.9341162 -1.5762755 -0.08663407 0.27038494 -4.0761113 1.7245996 -0.48629534 -0.7316345 -2.5905344 2.8875003 2.0525205 -3.4088032 -1.007855 -0.47478116 -2.560445 3.2878969 1.3662691 -2.3826559 4.8677616 0.91618824 -1.3785526 1.8147228 -1.9110558 1.6636178 1.9612826 2.4790254 -1.109672 0.049374282 -1.4523724 -3.8379633 2.58036 -6.72816 -0.9545114 4.8510785 -2.5461845 0.9711281 -3.8177776 3.0123165 4.721368 1.7320625 -3.9325228 1.2524852 0.16144344 0.18063977 -1.1471115 0.55085945 -1.2026342 0.95647943 -1.4564856 -0.1288842 -2.5738838 -0.27431524 0.53300035 2.77929 0.35344756 -1.249813 0.8742372 -1.2117507 2.3056765 2.8502283 -1.8291377 -0.4819455 -2.0173934 3.2546139 -4.0046706 0.35654873 -3.9438717 0.39937407 -3.0776029 -3.2425706 0.87096334 -4.686336 2.8493807 1.2732279 0.13691472 -0.15119192 2.9899726 0.45470467 -1.237448 3.322308 4.7365384 2.4196985 -3.520801 3.400422 6.0538406 2.702652 -2.626267 -8.344529 -2.7688484 -7.037462 3.668791 3.4147625 -3.557776 1.3099238 0.5269951 4.1121955 -0.4032127 1.7773341 1.7371348 5.555715 -1.444771 0.5799241 -2.864055 0.6952709 1.1830097 -1.1153172 2.4717624	3,5,6-trimethyleugenol is a derivative of eugenol with methyl substituents at ring positions 3, 5 and 6. It derives from a eugenol.
5488822	-4.577827 4.8166437 -1.7912207 -3.9545977 -1.5122467 -15.358971 -4.9567065 1.9049339 4.636111 2.8009653 8.387479 -11.070165 -3.3142405 18.83203 10.255097 -1.2941751 9.139106 -4.540345 -24.739676 7.6047697 -5.7614455 -12.776236 -4.2517986 -9.310149 -3.099564 -1.7488298 -0.21712747 14.036378 -2.3352113 -4.4242506 0.71796596 -0.30636895 6.3617578 6.062597 9.832536 5.4429417 -1.136144 5.867022 2.341109 -3.537653 -2.7028315 2.9787457 -2.6623003 -9.549375 1.1577517 -3.37362 8.161499 -3.2423036 3.7719653 15.980815 9.653211 -2.4859414 8.265254 6.4694724 5.8908634 2.6559467 -8.658512 -2.3516026 -5.718983 -3.3136635 -0.3874061 -5.2571993 -2.4259367 6.1208825 -4.08519 0.06869221 3.3882632 3.0919237 0.072748885 2.075408 4.3456364 -0.39098755 -7.5099716 3.5908468 -2.5413952 -6.582471 -14.437568 16.19445 9.132002 7.632156 -4.968121 -7.776134 -1.9229038 1.1091443 3.600002 -1.9108351 1.9529784 -3.7953706 13.290771 -5.596805 -3.6883006 -7.1546464 2.1459837 0.35498917 2.1690893 0.17761798 6.285314 1.4578336 -2.480099 -2.0751538 3.8070104 -9.353374 -13.526384 -3.2757509 9.0019245 5.721768 0.022895448 -4.694634 4.0134525 0.52590746 -8.143823 0.774035 -4.808907 -2.2482708 12.316124 -9.917394 -0.569177 1.3377062 8.532079 11.65416 9.036309 2.250471 -6.3381405 -3.2764947 10.153766 -17.23456 12.709305 8.744704 -11.655745 6.522567 3.9108977 2.9313781 -15.533602 8.603796 20.883604 7.6164503 -0.8700469 -4.276967 12.382112 15.92478 -8.48232 -2.927463 -2.712617 8.149421 19.154997 -13.157269 -4.2576346 5.9244556 -13.3037405 1.616365 10.521768 -2.2223873 -21.07987 6.1092787 -3.7317905 4.2085247 13.619971 6.174228 9.855718 -12.252956 -12.162576 3.164669 -4.331391 -6.4902043 12.3509245 -3.8729775 20.888115 10.627832 -7.255347 -3.8299344 5.288187 9.976863 8.651873 -1.645132 -0.85093045 -1.657778 10.23834 6.702158 -6.333239 1.5915058 0.37079406 -1.5158254 -14.083486 -4.497939 5.099673 -4.2551 -6.7141724 1.64651 0.8307043 0.3845642 7.675352 2.6936834 3.3892274 2.422379 -4.901138 1.359101 5.3540688 -2.4430432 -0.90886945 -0.5257921 2.2622297 -8.80874 5.019081 8.546873 0.29322276 -0.055622816 -2.4200683 -2.8526914 5.366914 3.9202847 -4.2040124 5.85358 -2.3103018 -2.9948308 3.0053284 4.780291 0.051247694 5.723451 0.7560656 -6.2313137 1.2569098 -8.02598 -6.841119 2.482682 -9.477386 -4.3188825 5.1178164 -2.0697448 5.2353835 -4.326296 4.721507 10.214813 3.3654177 -3.191838 -4.9122553 -0.92806953 1.5409667 -1.2232058 -6.655497 -6.382154 -0.8765024 -6.1251163 -5.7605104 -1.6443827 4.6788487 0.65668404 5.5677333 -2.8130763 -4.2477403 1.3268842 1.773868 7.110041 2.3874345 3.1449478 -1.6386842 1.491399 3.8496835 -13.451406 -0.09020585 -4.769579 -5.1305523 -8.36008 -6.2386355 5.3349605 -8.083902 1.4078741 2.0347943 3.4890068 4.79999 5.2592983 4.6719813 -5.066566 0.6003298 12.844373 15.401159 3.6074204 4.409057 4.0067935 6.371791 0.8307676 -13.15366 -6.7067056 -7.8410807 7.2587934 9.327471 -9.173744 1.5811054 -1.8496604 14.474956 4.660529 3.1322386 -0.34844148 16.123857 -3.1213686 3.0176878 -10.678782 1.2280381 -2.650321 4.935082 5.9404764	Icariside II is a glycosyloxyflavone that is 3,5,7-trihydroxy-4'-methoxy-8-prenylflavone in which the hydroxy group at position 3 has been converted into its alpha-L-rhamnopyranoside. It has a role as a plant metabolite, an anti-inflammatory agent, an antineoplastic agent and an apoptosis inducer. It derives from an alpha-L-rhamnopyranose.
9215	-1.5277357 4.5045276 -1.811773 -2.282812 1.8226426 -5.1835093 -6.487505 2.675445 -4.5047336 2.8768864 4.429525 -4.180975 0.8948731 5.0088396 3.7080753 -2.1350594 0.90066874 1.3463223 -6.3694816 2.818584 -3.69647 0.08133906 1.1720409 -4.3771853 0.4829215 -0.86945605 -2.153954 4.21227 -1.2124254 -3.377531 -1.3636819 -0.89536065 1.9471899 1.9426944 -1.0059546 2.816257 2.3895469 0.7762107 0.91079694 -0.25716424 -1.7545388 3.1739972 1.732021 -2.2161522 -1.6306118 -1.9060786 7.089122 -3.1394386 -0.9504078 1.7686183 4.7924843 0.25864357 2.059359 1.6103903 -2.6680892 -1.2934499 -3.2995837 -3.8932352 -4.790399 0.8119273 -0.92045003 0.55430925 -0.26377374 0.8903408 -1.2287121 0.6176898 -2.2803152 0.049465667 -1.4320648 2.091345 -0.47965208 2.374011 -1.1866752 0.6194228 -1.531774 0.23351961 -2.8026235 4.754345 3.670603 4.8666925 2.9288046 -2.0678947 2.1473753 -0.8813603 -3.4371321 0.026334628 1.3172768 -2.2415092 4.6536646 -1.6176991 -1.5291727 -6.6778026 -0.9043536 0.7525527 1.2837619 1.0954856 -1.1828774 -0.2153191 -5.317195 0.3943649 -4.490276 -3.042866 -2.5863166 -1.5386951 2.583538 0.4060533 0.6863963 -4.18658 1.49419 0.4717901 -1.6005852 -3.511225 -3.8181858 -2.212203 6.099574 -3.3912778 3.390548 1.2299783 0.63606274 4.208612 0.96356744 -1.1952775 -4.581384 -1.4709674 7.5607724 -4.020214 3.1075528 4.5918584 0.7181905 -0.12508965 3.4254076 0.9673419 -5.768229 -0.1246725 4.5784183 3.0943933 -2.460081 -5.2428827 -1.3655971 3.7330694 -1.9674925 -0.66978157 -0.6650687 3.9475617 7.2252426 -2.5330253 -0.774552 0.34342253 -5.34398 1.5493267 8.23086 -4.230202 -9.8527 1.4207692 -1.8676212 -0.4711787 0.9614217 -0.92361677 0.07287449 -7.343744 0.94099975 -1.683508 -3.7341561 -1.7831266 4.4093757 -2.2244642 6.8475647 2.286035 -1.3067565 -2.724087 -0.5444517 -3.5797677 5.0333357 -0.44667596 4.168733 -3.30461 2.489733 -1.749649 -4.4080048 0.43794093 6.873141 -0.17075185 -3.2443848 -0.88163453 3.8730733 0.72164863 -6.1309686 2.449197 -3.1505837 -0.3664531 7.3093166 -3.4319084 -1.813607 -2.6061563 -4.7336483 -2.661119 2.050294 -0.31826997 -1.5595258 -1.6194987 2.5895107 -8.02976 1.2625507 1.978647 0.1445788 1.6164557 0.5927105 -1.8950583 6.3146663 2.9409409 -1.0830336 6.8892045 1.9311126 3.5788813 4.553407 2.4991193 -1.7261121 3.1041229 -1.7649403 -2.9894595 2.652966 -8.963362 -5.2693405 -4.300361 -6.2969737 1.1739055 6.018963 -2.6387079 1.7340635 -2.9367533 1.3096186 7.913197 2.184519 -2.4526777 -2.6667974 0.15725683 -2.227675 0.9893397 2.727105 -0.95851386 0.4832703 -4.933616 -2.921204 -0.22200477 -1.4836289 -1.5244516 2.8833308 0.26919508 -3.9467778 2.7963877 1.091228 4.7588487 4.493048 -1.8045036 -3.80216 0.7533691 2.7492757 -2.8901627 0.3633373 -5.992364 -1.8289313 -1.4718975 -5.5848327 4.2474017 -5.5218782 -0.5011425 -3.796159 0.5472181 0.41324383 4.7978344 1.884217 -1.1759348 1.6702468 6.322541 8.771768 -3.7891402 3.7483397 4.0505476 0.24815452 -1.0313036 -3.9996586 -6.786198 -2.953773 6.3123717 1.6963434 -1.5926598 4.6052117 -1.7749285 2.8049865 -1.721941 0.4389361 1.3069892 4.146069 -2.0149126 1.5726554 -2.4960277 0.5996663 0.826675 -0.269161 2.4678254	Acridine is a polycyclic heteroarene that is anthracene in which one of the central CH groups is replaced by a nitrogen atom. It has a role as a genotoxin. It is a mancude organic heterotricyclic parent, a polycyclic heteroarene and a member of acridines.
134160345	7.545573 19.250317 5.7429457 -9.130711 5.7815065 -24.324306 -4.012479 16.378506 4.985478 13.044308 16.497023 -15.660662 -2.389643 7.5748277 4.8595753 -11.503727 4.0829873 -1.5568317 -31.04963 11.422249 -22.917025 -18.442095 -19.111244 -17.508066 -17.100645 8.043167 4.400849 18.583942 -9.04043 -15.840515 -0.8388687 -3.6018007 1.3769248 16.597095 20.020096 8.813964 2.8155994 19.64133 -1.6539378 6.3945456 -13.592467 -1.8708 -3.87238 -8.89388 -19.52202 0.62954116 8.332188 0.13672808 -3.6487203 8.683432 23.156507 -1.1487633 14.221919 11.230833 18.886744 -6.3376536 4.0572457 -2.7924168 -9.586441 -12.654254 5.035339 -13.958283 9.984721 14.978537 -2.7176366 -0.37686586 8.785484 2.163603 5.2511826 1.1567334 0.15193099 8.825826 -21.0027 7.0095963 -3.0000863 1.5116985 -19.010508 7.8861623 6.494526 7.0450134 -9.287818 -10.479422 -2.2958663 8.2629175 3.1891778 -3.1685526 13.250069 9.092511 17.894032 -9.08797 -4.886341 0.14686236 6.3860664 2.6615217 -8.058791 1.6453619 14.664828 -0.7651628 5.3474064 4.8701105 10.080774 8.846402 -10.8432255 -1.4311192 -3.9944553 -2.7778823 0.12667058 -2.075484 7.852977 22.592592 -19.090965 -5.1755123 -13.511708 -2.2432532 14.891759 0.06699194 -2.1494687 0.47727504 14.118288 14.493602 20.36985 -1.7884803 -25.374826 0.1912025 10.990007 -25.088175 29.373089 17.74177 -1.5243964 20.259422 15.811169 -1.7368963 -18.143953 18.349998 24.03907 1.1699749 8.182743 0.69154406 28.769295 14.41774 -2.274362 -6.364364 3.4033313 17.539198 27.653004 -25.012743 -5.034319 26.86608 -23.021124 2.5999465 14.39652 0.7341064 -24.206394 2.638029 -5.5111027 3.8075612 17.67881 21.442347 23.666988 -10.578614 -14.371361 3.2147524 -20.673082 -12.771434 9.478144 -12.113682 27.051855 12.75689 -18.95301 -0.49764842 6.801812 13.996768 10.107193 -6.6251326 0.6243242 -8.6239605 24.484291 11.45862 -2.131342 -9.660337 2.883951 -0.28969058 -7.2922006 -2.4437532 12.686734 1.4022285 -3.6095762 -1.5135438 4.1061554 2.5660481 15.050756 15.183781 1.3637229 -3.956562 -7.832062 3.5077028 2.695618 -1.6421317 -2.16051 -1.4323878 -10.182862 -10.612496 11.560302 18.875546 2.419301 2.697083 3.6463199 -2.5728915 13.614708 13.335651 2.1132574 1.6768267 -0.7673099 2.1502037 -1.409913 10.57833 -5.466314 7.4317155 14.121722 -0.2762717 -3.0437357 -8.071494 -9.890538 7.3296237 -19.508627 -10.314305 -4.06989 0.51501 -1.1151937 -0.2586588 -1.3027055 13.690897 -7.452009 -7.873763 3.224747 1.4994359 19.776957 -4.8967857 -1.7154597 -4.230975 6.4881577 0.5546986 -0.39212546 -7.570109 13.664421 -0.61946464 3.3067684 -6.1954155 -4.2869563 -0.6707171 14.861951 7.3780646 5.662835 0.5543719 -2.7772877 7.5560846 5.6769342 -19.251856 -5.590263 -4.0379877 -0.22681186 -8.634227 -2.9377785 -3.1537492 8.14508 -2.9822574 5.4687233 3.0994542 10.802644 -6.887451 -0.6972406 4.8282022 14.235447 0.19122557 23.118423 5.843898 0.09975724 -12.764076 1.0587265 2.3446107 0.5083203 -6.770802 -9.778604 0.537689 15.532487 -7.9609146 -1.159924 -7.4850764 8.99455 -3.9208977 18.94152 1.8209732 15.812401 -7.720965 3.5421057 -19.000416 -3.1148767 9.065591 6.235314 8.63409	7-methyloctanoyl-CoA(4-) is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 7-methyloctanoyl-CoA. Major species at pH 7.3. It is a conjugate base of a 7-methyloctanoyl-CoA.
64139	-0.5931774 4.380881 -4.520623 1.5683696 -2.2195988 -1.1878386 -7.5516524 -1.9235432 -0.95826787 1.8957852 5.3043375 -2.664801 0.8643756 6.572801 -0.84532416 0.91542715 6.931181 -0.38059074 -10.205102 5.1937766 -6.9390264 -1.3800544 1.1872762 -3.547054 -4.776282 -0.49560645 -1.5387218 6.62882 1.6354557 -4.8481946 -3.9247432 0.3933195 4.6964865 7.9403234 1.8204789 2.1233182 5.7501855 1.1416539 0.45063552 -2.48337 -3.3947797 -0.51017153 3.7416575 -5.154271 -3.8025172 -4.1436267 5.7797623 -4.1894093 -1.2195209 -0.5081193 5.6428127 2.440125 4.9396915 1.4621668 -1.7636836 4.6193857 -1.0974609 -4.4846277 -3.302425 -1.3990259 2.6795235 0.271905 -0.94094163 4.177996 -1.3421557 1.3639233 3.1221466 2.8119621 1.5713215 1.0864834 -2.032106 5.2346697 0.43005604 -0.6923796 -1.936979 -3.2612908 -0.47714537 5.9461756 8.322453 5.0184307 5.1723304 -2.96165 0.6779872 4.476058 1.0447743 -4.920269 2.2314289 -1.055382 9.342207 -1.5240496 -3.1234665 -8.742803 0.043615937 0.43824106 -0.33771676 4.4908037 1.6921906 -1.5495324 -5.54475 1.5049354 1.4126952 -3.690616 -2.7812304 -1.4039037 1.9928404 3.6992059 0.84811866 -1.0247357 -2.2891839 5.5310802 -3.8209555 -1.986631 0.9491899 -2.8953207 1.2500678 -1.9104555 -2.188646 -0.2906915 1.776893 3.422997 2.894647 -5.2608953 -6.1310835 -3.0954332 3.8013608 -6.172575 7.4780374 4.979138 0.79435456 5.2734847 4.5914927 -4.987176 -10.030513 4.3456573 8.563561 4.2879925 1.4618584 -2.61338 1.9250189 4.161002 -0.3900773 1.9235054 3.4560857 4.518195 6.4247394 -7.1046433 -7.3972683 6.255191 -4.039391 0.8810307 2.0352592 -4.3393426 -5.633179 3.5866318 0.13957392 -1.8226249 5.042703 3.5265813 -1.7988575 -3.0023046 0.71282434 -0.73648566 -5.0057235 0.62552845 -2.7093756 -5.3087587 11.665324 1.9014472 -4.440265 -3.853239 -4.4053373 -0.16468824 7.5109906 -2.4600947 5.7882853 -5.5656548 4.488756 -0.22981669 -2.512875 4.6772614 5.2492466 1.711477 -3.1858027 -3.115075 5.6707253 0.44973463 -8.23629 4.248229 2.4434457 2.3755274 11.769348 3.976966 0.31840998 -5.9892545 -0.5075588 -0.39290583 5.4815874 -2.278283 -0.5554469 1.6824147 3.8951263 -3.2108986 3.1584847 3.070318 1.8160874 3.0989192 -2.170334 -5.2709937 3.2912328 2.5913482 -2.4449494 6.9675436 2.282127 0.74748874 8.9367895 1.8691448 -3.4692636 3.3261418 -4.296814 0.9458846 7.829487 -9.803014 -3.756261 -5.473825 -4.7158375 -2.1581545 1.8673915 -4.410678 2.8027594 -0.6353534 4.151405 10.886982 5.1359754 -1.343951 -0.8151647 2.1319644 -1.0150809 4.6440187 0.80333495 -1.9062929 0.55413926 -6.1610327 -4.063352 6.7024703 -3.8251693 -2.6247044 6.4166665 2.7203367 -7.4028206 -1.5535828 3.4118364 5.806494 6.935457 0.2958548 -5.443076 2.6421769 3.6456008 -4.477244 0.5373177 -4.7167544 -2.604873 1.7940558 -5.470722 1.9889108 -6.6716027 -4.784656 1.1520181 -1.7811553 3.1876085 1.5366985 2.2211335 -2.1443348 1.1167166 7.487213 12.2656145 -5.528526 2.5211747 5.345475 -2.0301807 -4.8969207 -9.536181 -5.4055095 -7.3660874 5.764191 4.1111803 -2.0949752 -5.1752167 -3.7161708 2.5267396 2.0853908 2.3582816 3.1701102 8.69998 -3.7024202 4.6477833 -5.6709256 2.5363965 3.739566 1.6014509 4.326729	Efavirenz is 1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a benzoxazine, an acetylenic compound, an organochlorine compound, an organofluorine compound and a member of cyclopropanes.
51351655	1.0521722 4.4658427 1.8380295 -0.53404975 -0.16551627 -8.397538 0.45031255 1.382591 4.399987 2.3042357 1.644512 -2.1802 -4.738519 4.3377995 1.6407137 -1.4174149 1.847022 -2.2555876 -9.427209 4.38975 -4.6954446 -7.0447245 -5.371112 -1.2441632 -5.1066575 1.1235449 -0.38752022 2.3700433 -0.08861316 -2.7946095 -0.12024729 -0.7320166 0.61266255 3.3664231 7.7972064 0.6352401 -0.47389072 3.8928154 -0.704703 -0.31900632 -5.487071 1.3565619 -1.2449208 -1.3044308 -1.9133118 1.0042593 1.234017 0.5267979 -0.65816265 5.2143974 5.215243 -2.0626502 4.4518166 -0.0024618357 6.6860795 -0.18749367 -1.198579 1.9421767 -3.3164473 -0.8457557 2.1120052 -2.8752043 0.61223054 2.658616 -0.6014418 0.79130244 1.6744531 1.6365696 0.88966244 -3.674085 0.18319842 2.283258 -5.6886373 1.6936169 0.06731118 -1.8040024 -7.5301857 3.7002258 -0.004205629 1.1958898 -3.4974937 -3.6279473 -1.995875 -0.23324844 0.9096041 -0.84863186 4.9222913 1.2211853 2.9251428 -1.0004896 -1.3101331 0.07105635 0.22723694 -0.4273413 -2.4422235 -0.08320375 5.279866 0.8261962 2.3523285 -1.3350294 4.6306343 0.17877133 -4.6359577 -0.72044235 1.6820846 0.6119033 -0.36055326 -0.9180724 1.8889945 2.556243 -4.8917713 0.60169405 1.2034926 -0.12034917 6.7666016 -1.9844828 -0.9030121 -0.24530691 4.4607134 1.8206685 5.2435884 0.46125323 -6.984774 -0.6443392 2.0017061 -7.5301666 6.878229 3.827633 -3.9767504 3.764416 0.53804564 1.1825836 -5.3108296 5.781023 8.181009 1.9050274 4.7828054 -1.4932531 5.870522 5.2246947 -1.6917819 -0.32462466 -0.0919227 1.8226672 7.8463554 -2.8818555 -1.9192489 7.3832955 -5.057325 0.93500257 4.1474895 1.8784673 -5.2665467 -0.5819542 -0.057299346 2.265676 6.5408792 4.075333 6.4179935 -2.2316473 -5.350024 2.552446 -3.9501169 -0.8118587 2.0217671 -2.29252 9.548526 2.7420871 -5.639266 -0.1406836 4.510823 6.0839224 2.4750361 -1.0988326 -1.3737196 -0.61416113 4.963711 4.0419273 2.4093285 -0.66750586 -4.0842247 1.2257216 -4.006548 -1.115761 -0.25551078 -2.276021 1.1446745 -2.1290104 1.3082181 -0.26288268 2.1573913 4.149704 1.4972279 2.0113726 -1.3660783 1.2680838 1.4834558 -0.23249158 -1.5000463 0.15548138 -2.1098597 -1.1584401 3.5795646 6.3236537 2.5288498 1.3759084 -0.93186116 1.4157134 2.1360905 4.530042 0.48172605 -1.2724357 -3.3232512 -0.99096733 -2.7361836 1.6211387 0.59445846 1.5686216 2.9303894 -1.0205787 -2.0711553 -2.1662924 -0.35834378 3.2387438 -1.4505234 -4.9551754 -2.490293 -0.13157447 1.0394307 0.05156143 -0.59296095 2.387677 0.97520447 0.88738185 -0.77406317 -0.66722655 5.0615554 -1.8099902 -3.7336257 -2.4119866 -0.34306014 -0.5510413 -1.257672 -1.540784 5.0439234 1.031474 0.3475883 -1.0330576 0.70680094 -1.936685 1.8996742 0.74508023 -1.4603848 2.1023052 2.2980082 3.624692 -0.034935266 -5.4650044 -1.6145992 1.5232248 -2.5484638 -0.280774 1.1641846 -0.614346 1.6491607 -1.3221918 1.6397873 0.4555522 3.1890821 -0.5912879 0.33510083 0.86088 2.2385874 -1.8489429 5.9706926 4.5499835 0.2666303 -4.496764 1.4498732 2.9212909 1.6701497 -2.8509455 -1.2363093 0.100811064 3.0137699 -3.8240054 -1.3845223 -3.111267 3.4349446 0.82892144 2.0632155 -1.4279599 5.2262454 -1.998798 1.0713248 -4.3198524 -2.265351 0.14159366 2.6592302 2.3240447	5-deoxy-alpha-D-ribose 1-phosphate(2-) is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate. It is a conjugate base of a 5-deoxy-alpha-D-ribose 1-phosphate.
44140566	3.020317 10.439334 -7.9494667 -9.699999 1.4495668 -11.218727 -16.861914 10.294761 -3.8695133 7.5500145 27.194456 -25.216814 0.21179269 21.46166 8.762497 -17.692764 14.146651 3.368427 -30.761452 16.045774 -17.57551 -18.842148 -10.814114 -16.813421 -0.6733044 6.0623555 -2.8032875 27.46973 -13.539592 -23.806643 -3.3331437 -17.829527 0.90177083 24.929918 12.70184 16.702072 -2.21624 21.09468 -2.855676 0.668466 -9.647375 -9.049961 9.686055 -15.327456 -9.92877 -3.5010195 17.871264 -15.235342 -0.3860352 11.181599 20.27752 -5.1358128 23.194927 20.151545 0.61526334 6.1848154 -11.644795 -7.739205 -14.275372 -7.02416 5.2425394 -9.277882 -5.828212 17.920486 -2.0361853 2.0973325 6.7576323 8.530791 -8.181158 13.595637 4.1655273 -7.5009694 -11.151312 -6.4881296 -3.5236607 -11.46791 -9.803031 21.283882 30.48562 28.779083 2.409471 -7.710732 -4.092191 18.724321 0.69263756 -5.895458 -3.3893127 -0.6241424 34.981136 -11.77608 -3.6281996 3.9990108 -2.488313 2.1250284 -4.3685455 14.358287 6.70308 4.2266197 -6.028015 8.945863 2.0341046 -15.675424 -21.761002 6.110548 -4.7066994 7.5979285 1.3599997 -14.156588 -2.9608421 20.121077 -18.94756 -1.7375445 -15.04822 -11.416364 13.011052 1.5063357 5.1176558 3.2800863 4.5717793 28.590616 21.257502 -7.3959556 -12.490798 -2.680193 22.289398 -27.739956 33.07265 7.7209425 2.8464346 19.9247 24.661617 -12.13252 -25.529076 17.059553 25.353148 11.699224 12.963803 2.3007963 23.636332 23.669619 -14.578018 -1.3724841 -5.9370756 4.0323625 21.634438 -21.75674 -17.236938 19.999983 -15.685653 -1.3954923 12.392166 -13.258784 -31.18795 -0.8937061 -5.1242094 -6.5017824 16.013155 5.4030633 10.195528 -12.079425 -13.190481 4.5328975 -26.616533 -8.616457 15.531602 -12.784424 28.721617 19.209803 -23.075726 -2.7878983 6.5379143 13.523054 15.759472 0.63671225 -0.4697157 -7.35949 17.256178 16.175535 -13.230233 -4.5673585 9.090494 12.813468 -15.978772 -11.135703 9.869573 -2.1949627 -26.978035 22.998034 2.9565573 10.36499 20.637022 16.167845 -1.1162636 5.4203553 -9.1968 -10.059833 12.237505 -3.6273665 3.2571273 1.2948891 1.4997165 -30.370047 12.112193 17.52774 -3.002966 4.6519885 3.3252468 -6.4642696 10.47685 9.036119 -14.164536 16.422674 13.440428 -5.3874617 15.768732 0.92799854 -8.523535 -4.607909 -6.680838 0.26063472 9.2798395 -13.742289 -20.729908 2.6717935 -24.84905 -8.272142 11.34518 -14.711178 7.8008065 -5.623713 12.308669 20.169697 7.336644 -13.662912 4.647569 4.400682 13.734391 -3.053059 -5.947281 -1.9456515 2.0558033 -17.174578 -9.777387 2.6360335 -6.62399 -7.00316 26.61502 5.1281304 -17.091385 -1.6199709 14.322619 20.689074 13.404207 -6.063896 -11.345431 -7.853858 19.926783 -8.785294 4.05274 -24.81555 8.005675 -11.949123 -18.513222 -1.1315546 -9.350168 -4.6713405 2.5237565 4.35926 17.883991 7.4933147 10.180955 -17.874445 11.643181 39.797913 25.842247 -12.3561735 6.4391026 12.14345 0.38704944 -16.56925 -32.398212 -13.882582 -16.067959 17.586487 24.730656 -5.8399305 6.5431194 0.8735246 20.50007 5.031953 21.359556 6.1567655 25.391644 -13.070232 10.534565 -23.277216 8.9630785 9.70744 9.907178 15.814551	Alexa Fluor 610-X is a fluorescent dye of absorption wavelength 612 nm and emission wavelength 628 nm, derived from a heteropentacyclic ring system. It has a role as a fluorochrome. It is an organic heteropentacyclic compound and an organoammonium salt. It contains a triethylammonium ion and an Alexa Fluor 610-X(2-).
5888	4.503948 3.6987603 -1.7917765 -1.8310255 -1.668633 -3.2555997 -5.804526 -0.139504 -0.91954356 4.2115784 6.018389 -5.1972065 -0.0683205 10.005655 2.709914 1.7058195 7.3333306 0.17210889 -5.1639504 4.9770823 -4.6001277 -3.655574 -5.291033 -3.1118782 -3.3732822 2.2075024 -0.18970525 11.202929 -0.39491975 -2.6741657 1.9339331 1.2856528 0.7686343 3.7690601 5.7192287 -1.193933 0.58918023 2.9282103 -2.368506 -1.246787 -5.435227 1.7087626 8.106827 -1.8389009 1.6273046 -2.9455278 4.510236 -3.5213573 -1.9965367 3.8180003 4.225698 -2.5480983 1.638867 -0.68499726 -0.34622368 5.1398134 -1.7946098 3.0800166 -2.005642 1.1295142 1.386825 -3.4758568 -3.3442547 5.6911483 -0.73368245 -1.7828021 -0.0074817054 2.237633 0.75276124 -1.0936518 -1.8296599 2.1786604 -0.44551063 -0.9164731 2.93133 -4.797587 -2.5513694 8.619242 5.4130096 4.6103034 -1.3113002 -2.7703702 -0.591751 4.395108 1.7983352 -5.6546702 2.4433658 -4.5056653 10.901927 -4.3704557 3.1682348 -4.302032 -3.5777586 1.6467474 -1.333716 3.3643894 -2.3019896 -0.026557535 -5.34992 -0.65687364 0.68125933 -8.367942 -7.3689423 -0.026181981 5.8140116 2.876919 -5.1360908 -6.518264 -3.2843847 4.6710052 -4.5573807 0.036611885 3.613475 -0.389487 7.1566033 -5.788082 1.3976133 -0.76417255 3.4905236 6.336249 1.0646228 2.3112118 -3.2749228 -2.2787282 7.9549108 -7.607982 6.243491 3.8712358 -2.1826794 5.223726 2.2092054 1.8059487 -9.106429 0.8824554 7.152427 4.0973215 3.157681 0.9596386 4.3193874 5.2885494 -4.1554003 0.12652609 1.3027217 4.084223 1.1061436 -3.7077935 -3.9179776 2.908287 -3.5765612 2.1739206 -0.43507987 -2.2038112 -6.0651793 1.5293025 1.6213489 -0.80289197 4.067526 1.464205 2.3355553 -4.529104 -3.8645387 0.19875182 -5.492932 -2.9773088 -5.305639 -2.575664 6.759647 2.0021892 -1.6721624 -3.3117244 -2.5675082 0.6043365 2.6267629 -0.39470583 -1.4099241 -1.9515579 -1.5174146 3.8643506 -3.169715 3.5271463 1.4500518 2.9917064 -6.3982873 -0.66119534 4.822249 -1.1479181 -1.6518937 -0.1349453 -0.7326678 2.3861902 5.7237816 2.0098302 3.476007 -3.6481423 -1.8606412 0.6250094 4.170559 -1.3943361 1.17857 2.041266 4.7354674 -2.305455 3.910124 3.7808177 3.736592 3.455986 1.1054008 -0.49753866 1.2253021 4.4340563 -0.16549203 0.67829096 -2.2543612 -2.7747633 3.4053 2.1049902 0.35849288 -3.051402 -1.7303151 0.25937974 5.151242 -6.667027 -4.5357785 -2.0939538 -0.32746613 -4.3922276 0.4310532 -1.6924222 -0.25352728 1.5081077 -0.38032955 1.2023011 4.8080244 -1.1066555 -0.17532957 3.1014595 -0.13406411 1.9486698 0.44164878 -4.868484 -3.6276395 -4.571435 -4.540162 2.0196207 -4.6714516 -1.7551967 1.8408583 3.6624732 -2.2102003 -2.4488122 1.646931 4.0703163 1.4902086 2.3434262 -1.7655554 4.053036 4.3058963 -4.277835 0.5892803 -2.185218 -4.986691 0.9878197 -4.655334 0.7606399 -8.055738 -4.2493367 -0.65387124 -1.8799176 3.4671302 2.4402447 -0.45165843 -1.6782739 -2.9981625 7.928862 7.542653 -4.7095 -0.61364174 0.37368643 -2.7592816 -4.810794 -8.495914 -6.634664 -2.3845472 2.8162575 1.1832483 -6.595153 -5.0017104 -2.259902 7.096945 2.8955336 0.018239364 -0.48586977 8.0178795 0.3144067 -0.94769496 -6.7661004 1.8696547 -3.633357 0.43625897 4.8744855	Estra-1,3,5(10)-trien-3-ol is a 3-hydroxy steroid resulting from deoxygenation at position 17 of estradiol or estrone. It has a role as an estrogen. It is a 3-hydroxy steroid and a member of phenols. It derives from a hydride of an estrane.
50909880	10.819965 19.980415 2.4208407 -14.072375 1.7545164 -14.503409 -14.927978 12.937371 -8.80945 10.812986 21.551573 -16.29553 1.5391301 4.0862217 0.4705059 -4.83498 0.26625994 2.1225705 -12.264141 10.089273 -19.699738 -14.072916 -12.068109 -16.68339 -12.2169485 6.9066577 4.423852 17.188875 -6.717495 -11.454141 -3.1566951 -7.558475 2.7308056 9.560261 9.604232 10.016303 -1.7128494 16.534975 -0.14406985 11.5587225 -13.937031 -9.087478 7.182022 1.1087801 -6.100338 3.9128132 13.744162 -5.943956 -14.101736 6.5617986 21.659338 -0.6494598 7.373908 9.5857935 6.584246 -3.5416012 6.5722237 2.423318 -12.321938 1.252076 8.276017 -6.699157 1.3292507 5.1027794 4.0433254 8.684797 6.9972353 7.262742 2.9421647 -2.3346467 0.8060823 -3.7360775 -1.5213242 4.8053484 -5.0433855 -9.881588 -2.404031 13.349001 17.974836 4.711604 -11.488652 -18.161852 -6.086156 8.531256 10.028382 -14.3855915 -0.34716105 1.273022 19.899883 -0.53828216 1.4787767 -1.9785986 -2.40513 6.95415 -5.6064053 7.8924875 5.0748343 -10.152749 -8.871621 6.4184666 -0.051511787 -1.1635462 -14.201601 -4.615114 -4.839704 0.46735168 -4.3227825 -11.866826 6.269349 10.388117 -20.6234 -1.3620824 -1.7972723 4.5042987 10.819245 -9.647723 -7.382347 0.097329795 8.459916 18.242434 12.97736 -0.04754924 -15.794119 -15.331324 17.917175 -16.030693 18.666101 15.733822 -2.648431 9.6871395 7.7561603 -8.686359 -19.102278 13.3609295 9.799898 5.1086307 6.293584 -14.695874 19.367496 5.662635 3.8409784 -3.3332648 1.2492858 16.344038 17.34926 -12.889158 -5.465412 24.895382 -8.017542 2.7316418 7.0889554 -3.6235342 -12.674713 -3.2585871 0.89593637 -0.4548001 14.226239 5.614442 7.6841617 -2.961043 -16.298574 0.37100685 -19.401764 -8.359119 4.8740497 -12.706349 18.290188 14.5215435 -14.693822 -10.266747 0.8482704 4.803331 10.411304 -10.014672 7.24592 -4.26968 19.05259 13.032685 -17.71223 -5.32904 10.354885 0.58834195 -13.626201 1.6479225 6.6084104 6.063884 -7.2023034 5.561608 1.7248728 6.616659 15.638935 16.259506 0.43635803 -7.82411 -21.908806 1.4318076 5.4457226 0.8594691 0.62281096 -0.30214104 -8.374832 -13.269986 12.083781 14.564209 2.5422978 -1.646009 6.5412273 0.87503934 7.299323 17.794712 -7.3537807 7.348425 -0.5856567 2.446403 8.53842 -3.685679 -7.373428 -7.054101 -1.2677264 -0.89708614 7.992186 -5.3530464 -14.461627 -6.2330713 -10.882902 -4.801794 17.068188 -11.445244 -1.6557552 -2.8328078 -8.359123 10.002505 1.6580458 -1.6371003 5.260811 5.93875 -1.310849 5.6413207 7.3721604 1.7891653 4.288408 -13.448613 -10.028853 0.80635875 1.1168668 -2.8025262 14.294878 2.8534825 -13.707858 9.840096 7.8715396 13.965224 17.531824 -0.6900897 -16.118793 -3.6290069 16.835373 -17.794582 0.31664845 -18.281607 1.7165316 -6.6464486 -2.6360018 4.2808485 -9.025257 -4.1702085 -0.5196386 2.6906023 17.688318 8.547178 1.0684835 2.2711554 11.804983 18.79122 25.26011 -9.452472 7.301906 -3.9812982 3.5938997 -7.398241 -19.839647 -12.804866 -11.244416 3.9362004 15.5795355 -7.7343993 -0.039507374 -5.553155 9.190594 0.91059417 20.162012 6.101772 11.621719 -7.092015 11.626907 -10.352983 3.5150313 -3.0495286 5.472251 9.7562685	Alpha,N-(epsilon,N-DNP-aminocaproyl)-epsilon,N-DNP-L-lysine dicyclohexylammonium salt is an organoammonium salt where dicyclohexylammonium is the cation and alpha,N-(epsilon,N-DNP-aminocaproyl)-epsilon,N-DNP-L-lysinate is the counterion. It has a role as a hapten.
56927756	0.69184774 3.7289686 -1.0732185 -0.57892895 0.83875424 -3.108454 -5.989635 1.3017993 -0.09891234 3.1986008 1.7229882 -1.8779652 -0.6254492 4.2625346 2.035877 -0.40349996 1.2881066 0.96315706 -3.1546504 2.2775974 -2.8249826 -1.2072225 -3.7629693 -0.9359998 -1.6246048 0.059740264 -1.0807662 2.6884682 -0.27895534 -2.5149016 0.92853534 -0.523071 0.7334195 1.247905 1.6788538 -0.11121324 2.7040243 1.6855494 0.02780231 -1.4920232 -0.72174925 1.3042498 2.9974728 -0.3647223 -0.4765179 -2.2824922 1.8926762 -2.1052465 -0.81389004 0.41275448 3.8974519 -1.2744292 2.5846887 0.20856406 -0.3594799 0.21911758 -0.9846667 -1.5435674 -1.7711195 -0.46673098 1.7549293 -2.5503085 -0.5250673 1.858607 -0.40357348 -0.5582072 -0.9137679 0.8514019 -0.27462593 0.88758993 -1.1858884 0.24503696 -0.8856488 -0.33288562 -0.5622472 0.3705169 -0.9325732 3.0587356 1.7571304 1.6611532 0.1861863 -0.80284244 2.8974817 1.5405284 -0.59931743 -1.5811472 2.1753688 -1.3245344 3.506598 -2.714118 -0.605963 -2.0920146 0.603297 -0.5084811 -1.650995 0.5462278 -1.2073678 0.21937667 -1.6125382 -0.8751186 -1.5782679 -1.6497619 -2.1107957 -0.4707836 3.2057393 0.50210667 1.5652173 -1.8866295 -0.9038683 2.0295715 -0.41946107 -1.1417878 -1.2044623 -1.1764003 4.261909 -1.3283474 0.8122043 0.66965467 3.3275192 1.6118436 1.4186461 -1.2348504 -2.8494484 -0.11487484 3.052452 -2.6937683 4.42928 1.1210668 0.41930887 2.2672346 1.0647056 1.8522534 -3.0852668 1.6530552 4.90312 1.4899136 0.67090386 -0.61409616 0.9887203 3.4957175 1.4895462 0.62969315 1.1284277 1.4284126 2.6851802 -1.6327907 -0.6719932 2.218813 -2.5912688 0.28088456 2.8815494 -1.5666854 -3.6683955 0.40618977 -0.7265755 -0.56456864 1.8220936 1.397945 1.6100374 -2.3993342 -0.41254827 -0.7237882 -2.6892762 -1.322805 0.9437167 -2.129675 5.010454 1.132212 -2.0182714 -0.8909244 -0.11128318 -1.5902829 3.2271776 -0.7032675 1.4023899 -1.3910035 -0.51510453 -0.7005009 -0.12694177 1.8539221 0.9115361 0.2832108 -1.6541336 -1.919193 2.5536282 -1.1437591 -2.9757242 1.2239178 -0.7556037 -0.6011123 4.389335 -1.5666276 -1.2053119 -0.16536587 -1.0885129 -0.8536478 0.5972913 -1.3163701 0.2932342 0.3407016 1.9004151 -2.7926228 -0.08226141 2.4085863 0.65483326 1.8863189 1.9152801 -2.2266774 3.1013074 2.2575095 0.500915 2.0355003 1.827471 1.660403 0.46775532 1.4826053 -0.28305763 0.9971663 -1.5889902 -2.2643518 1.837059 -6.7939243 -1.4527208 -1.7317266 -1.5297619 -0.99538165 0.90141535 -1.5085008 1.5540081 -1.8501499 0.12150883 2.661343 2.398856 -0.6232269 0.18833815 0.42404774 -0.64486665 0.9517545 -0.013097495 -1.5439694 0.16766866 -3.3886817 -3.8237824 0.29529944 -0.21594562 -1.3975033 1.4217223 -0.40823668 -3.1424234 -2.479764 2.528549 2.1421535 2.8222513 -0.09404022 -0.07350901 1.6762526 1.0774841 -2.6139514 -1.2680525 -1.676409 -2.1101642 0.24722105 -2.386515 1.2124381 -2.872168 -1.4988915 -1.6217577 -0.4189513 -0.093121886 2.2303548 0.92914224 -0.15428719 0.15735129 2.0852578 4.663045 -2.1415029 1.9498469 0.8775325 -1.9107177 0.20813584 -1.7263849 -1.5305556 -0.760678 2.8241396 1.4890299 -2.0581987 -0.95514977 -1.5843798 -0.18390182 0.004441455 0.2813148 1.2762293 3.4221475 -1.2647914 0.21523148 -3.099448 1.0647261 -0.67378485 -0.70544225 1.4177859	5H-imidazo[2,1-b][1,3]oxazine is a member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-dihydro-2H-1,3-oxazine.
5283169	4.342065 8.385874 0.6281107 -6.207488 -1.5365952 -5.875489 -5.862216 2.8897543 -9.357053 6.3951178 10.471294 -7.2989078 4.210645 2.097557 1.5645299 -4.3178525 4.948652 4.825043 -12.202918 3.189869 -2.2070599 -3.448312 -0.034560442 -9.5816765 -5.2333493 4.8742847 3.7898421 10.727989 -5.6219645 -6.594634 -0.4341443 -4.379728 -3.2472625 5.3889723 12.271867 7.7462387 -0.37336868 7.9571943 -0.52700394 5.4918222 1.2579235 -7.3201118 -1.0476644 -0.7632493 -8.52377 3.4870296 -0.79769707 1.816707 -2.5781808 3.4647381 7.251263 5.698269 5.818193 6.045907 1.4446441 -4.837272 -1.3618997 0.83088994 1.5838015 -4.761366 0.61199176 -9.402786 0.13809018 11.104819 2.6576245 1.2076871 2.2372417 -0.6438721 4.3194127 -8.234692 5.1285934 -1.2594241 -5.3061194 1.7014563 -1.7566273 2.5891728 -3.934126 7.5597787 3.6988728 3.2527022 -4.5568027 0.32866526 2.4114661 10.372485 1.8057861 -2.1437747 -2.0789373 -0.30492455 10.292544 -6.576594 2.6473782 3.086077 7.15982 -2.0502825 -1.1474075 0.6329386 -1.211452 0.087312415 0.6581345 3.622513 4.3327017 1.1292856 -5.8711276 -2.3799496 -6.2513733 6.1210756 -2.2635617 2.2991917 3.6665971 6.5449758 -5.0633063 0.7265942 -10.507231 -4.889262 -1.279128 0.5947311 -6.711486 7.7097783 5.844634 9.555662 12.187759 0.94297147 2.2115846 1.211002 7.3970466 -15.93716 8.489693 11.808912 -4.8524404 7.846681 9.630907 -5.7163463 -4.3838778 2.3323736 7.7536554 -5.3023686 2.4897888 0.4867557 12.350542 3.0327516 -2.8849916 0.70420825 2.9759736 5.1984015 8.56904 -14.664643 -4.421927 8.337153 -6.821286 -0.69822985 -1.1760366 -2.4716952 -9.757178 3.4319088 -1.2454534 0.15613465 0.56155866 8.831905 13.317921 -2.2472029 -10.435537 6.211478 -0.65681213 -5.1200714 8.492452 0.5867113 3.911099 9.395425 -3.1480803 5.1522727 -0.21698049 8.726625 -0.8191799 3.0700877 -1.9628586 2.7488482 12.181826 3.73672 -7.09889 -6.517816 1.7096245 1.602695 -6.7396393 0.08573068 7.245285 3.5945914 -4.586822 -1.9142733 4.1349216 6.971859 2.9624937 10.893481 0.80937463 -2.8733976 3.1598046 5.5106883 6.4522753 3.7672224 6.1688676 1.9422853 -0.022662044 2.000712 1.5065669 0.13390522 2.6834385 -4.902173 1.1883498 -4.78508 3.9266517 -1.8585647 -2.2767754 2.9670606 6.7711463 -8.586839 4.3182483 -3.7314568 -0.17770323 -6.59553 6.2762623 -4.206413 -3.5309536 8.825408 -5.373189 4.3147235 -15.103849 4.423211 -7.7225227 0.0007246733 -4.3320575 5.92027 3.9637785 1.8188331 -0.64656246 -4.6847105 3.0502884 -1.3398836 7.8653 -3.0238166 -7.291558 -6.7259507 -3.3795006 -1.6462115 1.8073521 -3.0725672 1.0498579 4.5727344 -2.4965687 -0.38652036 -4.7892923 9.688827 8.223697 1.5107567 -0.8815821 2.5723174 3.068901 -5.7251015 9.5934725 -2.145157 -8.451505 -5.1339664 4.733328 -5.377307 -3.80524 -3.9357588 2.4203417 3.268282 7.749132 -4.024032 7.964703 -2.5320826 -4.1992416 -2.3901896 0.21673495 2.1768703 -0.64397514 11.40818 -1.2462347 1.9983238 6.613525 -4.537677 -7.6952786 5.754774 -2.8854873 2.2175736 7.420896 6.169051 0.88465244 -3.0935867 7.272355 6.8732557 5.735627 1.6432949 5.131673 -1.625487 2.2955084 -2.6339996 2.022477 1.3553599 2.583991 2.371768	15(R)-HETE is an optically active form of 15-HETE having 15(R)-configuration. It is a conjugate acid of a 15(R)-HETE(1-). It is an enantiomer of a 15(S)-HETE.
5289418	-1.4907528 7.135596 -4.1819997 -1.1814356 -1.3916732 -3.8940527 -4.8454914 2.787143 -1.823268 0.062271506 2.5729208 -5.3646216 4.1197762 9.25181 2.5064983 -2.3825564 4.3782115 3.7813292 -8.791048 3.2503974 -2.4088793 -2.3036268 0.9116384 -6.5521016 -0.87102646 -1.1144643 -0.32805455 5.8911343 -4.0851626 -5.4217625 -3.4125397 -0.97838306 3.455503 4.043176 1.6379652 6.526521 1.7338119 3.561746 -1.5139902 1.8102286 0.3394501 0.22674203 1.5409291 -6.3249507 -3.9500194 -1.0473375 4.5619054 -0.73415095 0.3590637 1.0214944 5.514726 -0.06372599 3.4988005 5.697779 -2.4646506 -2.7840626 -2.3986716 -6.46454 -2.8600771 -0.3430821 -2.0933175 -0.049658187 -0.9370865 2.8654265 -2.45758 2.0249994 -1.174551 3.552483 0.14037937 -0.58625066 2.707356 4.258856 -3.6445878 -2.8875277 -1.0031303 -2.7816124 -5.9942575 5.855355 8.514508 9.296956 3.4733324 -3.7786894 3.0066836 4.6300807 -2.3213913 -0.4159625 1.9816271 -1.2097306 5.3363276 -3.915998 -2.8068352 -0.66609836 1.447335 0.59788287 -1.4116907 3.2024121 -0.09998451 0.058768805 -5.23352 -0.48845086 -2.2977698 -5.6424212 -7.116512 -3.4087064 3.3728015 0.669442 2.6597085 -4.807125 0.89318883 2.2690656 -0.97125506 -4.4107003 -6.513616 -3.6961145 3.8795342 -2.9535556 4.0399184 0.30259362 0.94752276 7.246165 4.1155934 -1.4372653 -6.717392 -2.5652788 7.997881 -8.527238 7.066051 2.8698175 1.9197716 4.5739756 7.4088345 -3.3240037 -7.9025784 0.13495873 9.558164 2.2266133 0.15328735 -3.7132545 5.4397125 8.898335 -3.470518 -1.1305637 -1.1365875 5.013666 9.413264 -5.89266 -2.78527 3.1061227 -5.9115696 2.1477423 5.9966083 -2.834469 -16.506058 1.2979882 -1.1788771 -2.8365672 5.4757485 1.9443922 2.61737 -7.691858 -1.8951067 3.144954 -5.5165877 -2.7471445 5.5145745 -3.8020487 7.243841 5.0714784 -2.2220473 -1.9396852 -2.3069806 0.59895545 5.71273 -2.0638683 2.5084224 -2.8816783 5.2656317 2.218694 -1.9154618 1.8054823 7.145656 -2.6119153 -5.048783 -3.6667638 5.292848 -3.1942544 -9.09388 5.287506 0.022578984 0.11428874 9.136595 3.528397 -0.048251916 -2.8114274 -5.2604284 -0.088983566 4.5279155 -1.8955996 -0.3640211 -1.1976994 -0.57865506 -8.631784 2.4465568 2.4661362 -0.7454287 1.538534 1.6966975 -5.435855 6.345303 2.0721805 0.21410993 9.876677 4.6093526 -0.42357808 7.76842 -1.8073317 -1.2652669 1.8082504 0.59095144 -3.000404 1.4455692 -5.822434 -5.8933015 -1.41579 -10.442238 -0.79305047 5.196146 -3.8600001 1.8810704 -5.069957 2.0483487 7.769093 2.9827383 -4.087509 -1.4415989 -1.8815491 0.85743546 0.40665948 1.4350767 -1.1296637 2.033782 -6.935195 -5.112068 -0.55741215 -0.7290619 -4.3604207 3.7016835 1.7361771 -3.0029473 3.5426269 5.143558 5.5336103 0.75033975 -0.53732556 -3.8557215 -0.5864146 6.3461533 -5.6738715 -0.2989005 -7.3809056 0.8140345 -4.731126 -7.0416 1.8746138 -8.098019 0.8121337 1.8005419 -0.05304098 0.8422656 2.3947468 0.8218235 -0.6543385 2.5806556 9.039168 5.113766 -2.7353592 3.5576591 5.5042887 -0.59669876 -4.31015 -8.5832815 -5.4053206 -5.342217 5.205766 4.3950315 -3.823459 1.7715169 0.7394201 6.610716 -0.9455905 1.6895194 1.3158484 6.747536 -3.060934 2.3384392 -2.421223 2.9174266 -0.052734964 1.42659 3.6589937	SU5402 is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 3-(2-carboxyethyl)-4-methyl-1H-pyrrol-2-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. It has a role as a fibroblast growth factor receptor antagonist. It is a monocarboxylic acid, a member of pyrroles and a member of oxindoles. It derives from a 3-methyleneoxindole.
5320315	-3.1203485 3.1720128 -1.6256837 -2.0136278 0.058636595 -7.2222686 -6.873089 2.4035583 -1.0186206 1.3373295 7.9727764 -7.7990923 -0.5129694 11.905801 7.0758724 -1.3328918 5.085143 0.12625767 -11.386578 5.4774313 -3.7304096 -3.777291 0.9221078 -4.5139976 1.7027396 -1.4530797 -2.301527 7.2261662 -2.5870867 -2.9730842 -0.7803407 -1.3518977 4.338486 3.3501768 0.5966283 4.595419 1.319583 1.5195998 2.0137522 -1.5937471 -1.2884433 2.2359834 -1.4146907 -6.700891 1.8466325 -2.941369 8.641519 -5.028584 2.0885398 6.261124 6.747371 -0.82448393 2.8111372 4.0315833 -2.0723028 1.5237947 -5.680664 -4.981429 -5.0596466 -1.235077 -2.4173615 -2.663853 -2.1798952 1.9088802 -0.057241403 -0.27476823 0.27500248 2.2584376 -1.1027601 5.0101824 2.8028517 -0.9747412 -1.3183713 1.359473 -2.5531068 -3.485153 -6.9097757 10.685202 6.5971904 7.718678 0.72179353 -4.5611744 0.9238933 0.31757218 -0.084468886 -1.0665995 -0.16925174 -3.628823 9.775415 -3.2205768 -1.6835849 -7.449832 0.08858566 -0.30084062 2.475414 1.1535188 0.64006585 0.55886406 -4.3867497 -0.10982658 -1.635215 -6.9789977 -6.3946247 -2.4623084 4.4689064 2.1723638 0.32543766 -5.107448 2.7026994 -1.3026289 -4.180663 -2.353864 -3.4883523 -0.7895813 7.278876 -3.7881794 1.1207368 -1.4230787 2.5006683 6.3999896 3.9170547 0.44919157 -4.616977 -2.5917099 8.298567 -6.4604025 4.470007 4.8038907 -4.7793865 1.1634433 3.555437 1.7560111 -7.576251 1.690931 9.471548 5.296455 -2.5097544 -4.669412 1.654117 7.50182 -3.195848 -2.6552567 -1.9853528 5.8078585 10.967818 -5.4547925 -0.6985075 0.30962867 -6.0704308 0.07659924 9.694468 -4.2634315 -14.379351 3.0651946 -4.5613585 2.3002708 4.807688 0.49335545 0.26817712 -8.566242 -2.8469248 0.7884666 -2.2911742 -3.2681212 10.297843 -3.463522 11.241423 5.4144325 -2.6842895 -4.287468 0.52228427 1.7749652 6.100017 -2.1845248 2.4313688 -1.7685108 4.961955 0.51760614 -4.987701 2.064487 5.5048885 -1.693139 -8.102146 -2.9892135 3.6676729 -1.8091074 -7.03852 4.2880797 -0.6222323 1.1582862 5.11895 -1.87422 0.2012692 -0.64167064 -6.983107 -1.5657797 3.3467522 -1.81702 -2.0850003 -1.7627985 1.4936212 -8.622749 1.5772014 3.305586 -0.6430273 -0.39662984 -0.5488107 -2.1749287 4.8469105 2.4523726 -2.6441007 6.6792226 0.40644747 0.5957831 4.03862 1.654401 -1.4885604 5.672209 -1.492514 -3.8851953 2.1184962 -8.948137 -5.007817 -3.1359522 -6.302031 -0.9393255 8.65186 -3.4290473 2.2078822 -5.245116 3.9119241 9.635596 2.7430184 -1.8868375 -3.978669 -0.7735909 -2.571447 0.58208656 -0.42441255 -2.5819867 0.0914636 -6.718931 -5.7803473 -0.6268892 1.6171029 -2.2438626 4.4991794 -0.85510457 -3.5554729 1.8684646 0.26996014 6.02998 5.2921515 -0.7113993 -3.6826167 -0.65012735 3.1923125 -5.5633516 1.4800751 -7.064845 -0.6806011 -4.603332 -5.606264 4.8675103 -7.1937227 -0.676885 -2.3651633 0.85811114 0.81130683 6.019831 4.8199363 -3.4603455 0.5011702 10.622288 9.887954 -2.0651224 5.171464 5.526134 2.118005 -1.6673551 -9.131981 -7.12789 -6.3004365 7.391546 5.585799 -4.033306 4.295274 -0.14777905 6.8415303 1.3302219 0.7147875 1.0335435 6.8809795 -2.4640388 3.0079587 -3.428257 1.2596323 -1.4877692 1.4889873 4.6646767	Oroxylin A is a dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-6. It has a role as an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a monomethoxyflavone and a dihydroxyflavone. It is a conjugate acid of an oroxylin A(1-).
6992869	0.085004106 1.9190655 -0.6817884 -3.8831785 -1.4286001 -4.790787 -1.4569213 1.0667819 -3.1648736 1.0018431 2.6148343 -5.450635 1.1408384 -1.5595998 -1.4321024 -2.56893 -0.6235741 -1.3250092 -5.2146196 3.0153997 -4.3108964 -3.7195983 -0.98568 -4.4979553 -2.0999515 1.7919611 2.137644 2.9299097 -2.0587854 -3.8987334 0.3718146 -2.6865466 -0.8378986 4.4866257 2.623484 2.7447267 -1.153917 3.6620526 0.31662002 5.05304 -2.2860723 -0.17567143 -1.5525393 -1.5068094 -4.8661723 -0.63217956 -0.15614529 0.8658782 -1.039294 4.0086093 3.334045 1.7626929 0.10895564 3.14847 1.7707723 -0.21844336 2.7218962 0.63075185 -0.8350673 -2.9350204 -0.83666027 -3.8812718 3.8639326 4.6955194 -1.8851548 1.3787234 3.4646544 1.916769 -0.47733223 0.62976706 0.36401144 3.1628804 -4.4733815 -0.68825907 -1.3326062 -0.5926151 -2.3754976 0.66809434 0.6582185 3.2449381 -3.3762763 -1.8281567 -1.8523462 4.3110733 2.8206894 -2.867634 -0.36089686 1.5938939 4.2695894 -0.74286443 -0.89436346 0.0461975 -0.72170794 2.1339884 -0.08264981 2.5918202 0.40576577 0.48544753 -1.7032375 0.5574161 2.241593 0.29171795 -2.029351 -1.6637136 -0.470865 -1.5664312 -1.7914541 0.47233373 -1.5503864 2.6038692 -2.2312706 -2.9734159 -4.343341 -0.12542437 1.2981459 -0.7779902 1.5996838 3.571154 0.9852754 3.3173726 1.8651319 -0.22406375 -2.7432146 0.21490529 1.4641651 -3.429624 4.648363 4.6161757 -0.6908134 0.92349946 5.780998 0.07776427 -3.313687 2.8373015 3.570676 -1.2397802 -0.87842876 0.6555533 7.502611 -0.1922105 -1.3020597 -1.837728 -0.5399196 2.6243353 4.4225717 -6.391352 -1.366199 2.6125069 -2.443404 0.323834 0.2528804 -0.836629 -4.057085 1.8906378 0.16914842 -0.17428541 3.933424 3.2599359 3.6265883 -2.1368442 -4.7344933 0.094808444 -1.6220099 -3.7443929 1.4535508 -3.1134071 5.717391 2.6383874 -3.0027049 0.076695554 -1.7823178 3.7254891 1.4252055 1.5942798 -1.2237025 -1.2726325 6.232257 5.276424 -4.883512 -6.47859 2.9192433 -0.96752626 -3.0528834 1.6742581 4.2605968 1.5712596 -2.0138676 0.5723683 2.4491735 3.6441343 3.2894595 3.4264112 0.8687133 -2.3237233 -0.37250614 0.17341128 3.2322211 2.0371194 0.9445627 -1.4207221 -2.2175572 -0.74538165 1.6345923 2.9239893 -1.1062968 -1.3151046 2.416804 1.4481707 2.603167 2.0265484 1.421083 0.042900085 0.7486067 -0.36251366 2.030825 1.8215743 -3.6495125 -0.6933627 2.0651445 0.2071951 -0.6101445 1.5955092 -2.709665 2.6027577 -5.8524833 1.0295048 -1.786459 2.1620493 -3.911405 2.5186746 0.45519176 2.1632018 -3.8429492 -2.9622931 2.6309876 1.4023952 2.879825 -0.6344466 -0.8871362 -0.448969 0.5211161 1.5130424 1.034344 0.13643658 1.1161276 -2.2619116 -0.8154547 -1.3392984 -3.0495625 0.21923062 4.1868873 1.274662 -1.3813273 1.5412897 -1.4567596 0.010151878 2.9047976 -0.8865461 0.64062023 -0.14906828 0.996841 -3.0675392 -1.1561503 -0.16524875 1.1123102 1.4314364 2.3929758 1.4364473 3.379195 -2.0405383 -0.82693815 -0.96729314 1.4269612 1.1071727 3.401924 -1.1860008 -0.69222385 -0.046460375 -0.41608688 -1.169017 -2.8343053 0.61972094 0.47630522 1.8698987 4.0953617 0.08399933 0.3382325 1.06707 1.9894477 -1.5723215 6.0678067 -1.4246508 3.2969298 -3.1548479 -1.7637466 -5.4163485 -0.22641045 0.46375763 1.855758 2.6186216	Ile-Gly is a dipeptide formed from L-isoleucine and glycine residues. It has a role as a metabolite. It is a tautomer of an Ile-Gly zwitterion.
14258195	0.7037117 8.81651 -2.4741337 -0.17387512 2.7020285 -10.653148 -9.170558 4.1170526 5.9780655 4.0408063 5.5831366 -7.40518 -3.764649 12.139809 4.389491 -2.9343977 1.9239411 -0.0954885 -14.9705925 5.333939 -6.002529 -4.695187 -13.367168 -2.888989 -6.893513 2.514652 -2.9352586 4.756059 2.5502517 -5.7020297 4.9486637 -1.1913884 4.685457 5.4131937 10.894436 -2.297751 2.9224296 4.8528376 2.1539135 -6.4111843 -7.501086 0.6668972 1.1342001 1.364901 -5.4421005 -1.5956136 4.938623 -1.0345957 -2.3138473 4.6492767 7.996707 -4.2937827 6.4052463 4.701526 5.4618015 -0.50110024 -3.1960616 0.086704 -5.9339147 -1.6867657 2.656056 -5.5755706 1.4940013 6.664063 -4.057174 -2.5213032 2.2882962 3.3785815 0.49096406 -2.104809 -0.057515264 -0.10451378 -2.6862607 -0.07568886 -0.34501654 2.7639503 -6.730074 4.5575476 3.3027906 2.1856282 -2.529335 -4.4243107 3.8451934 4.6491575 -3.4859352 -1.1171246 7.355348 -0.6240473 4.164781 -4.847289 -1.3896115 -3.688493 1.4563581 -2.6961498 -5.300076 -1.8538944 3.1179256 -1.4981941 -1.1914195 -2.700176 2.3600087 0.65544844 -9.017497 -1.0808496 8.04846 1.5129981 3.352641 1.4203475 0.20394798 3.6183383 -3.2232537 0.29239035 1.0741514 -3.4847622 11.499096 -5.0285597 -1.6888579 1.6412394 12.272687 6.9432077 6.8115582 -0.23217206 -11.455343 -1.6724118 8.3866005 -9.304455 12.65136 4.609541 -2.476931 5.011999 -1.835789 4.1398416 -8.558314 6.1211214 15.548943 2.1819139 5.6933274 -2.4638534 8.757322 9.380353 4.696001 -2.8628664 7.088044 6.646282 7.340526 -1.3391523 -2.3265781 10.456969 -11.96725 -1.6488929 6.521352 0.9266763 -10.023495 -0.50480276 0.45286226 -0.30804637 8.543981 5.2109666 5.504345 -4.9992414 -4.731624 -1.1066669 -8.497845 -1.596464 3.0683002 -7.0042453 15.699272 3.4589846 -4.741642 -2.9988036 0.85644233 -2.3887084 7.801192 -5.5016403 0.9125512 -1.2215765 3.4171324 -0.614512 2.3040628 4.8447638 -3.7878726 0.35259894 -2.8671904 -2.729227 5.7435694 -2.312846 0.31888688 -3.7617629 1.3820597 -4.3766203 10.490219 -2.0830717 -3.4269998 1.041196 -3.7599707 2.0708344 -1.9978576 -4.161511 2.0882142 -1.140127 4.155971 -2.113154 2.0591335 7.8668475 3.6066525 1.6514862 2.6921706 -4.5099263 5.339191 4.3683314 3.1740823 1.4739827 -0.28301254 3.4456244 -0.74660474 7.085552 3.2341073 4.260897 0.079685904 -4.171029 1.0692353 -14.139073 -4.4093723 0.37300694 -2.9075062 -4.867776 -2.0250854 -6.1888313 2.15845 -2.9679217 -2.5444055 2.0380929 2.1908948 3.8793209 0.5921609 1.3607646 3.5703392 2.5799003 -2.6782303 -1.8526362 1.6302378 -9.24322 -8.638974 -0.13235982 4.278341 -0.6299982 5.2900925 -2.5792012 -4.89176 -4.8983426 8.258803 4.041974 4.5908213 3.592641 1.7087613 5.9186378 2.018878 -10.842915 -6.0231113 -3.2766135 -4.6851444 -1.4462636 -0.9873036 3.2214313 -3.19037 -4.181939 -0.4767107 1.0908352 4.3073664 2.397533 0.7954568 1.439944 3.9857163 2.035908 13.6900425 1.0102825 5.630557 -0.22144572 -2.7879603 3.6326382 1.0167639 -5.1467943 -0.51653564 2.7975638 4.13012 -7.1006436 -6.747878 -6.983614 2.6289341 -2.0297647 3.4394996 -0.30876324 9.045026 -3.8043375 2.4092457 -6.5334826 -0.35333002 -2.0874028 1.8695483 0.8827356	CPuMP is a nucleoside 3',5'-cyclic phosphate that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is replaced by hydrogen It is a 3',5'-cyclic purine nucleotide and a nucleoside 3',5'-cyclic phosphate.
122164874	2.932439 10.10953 0.49682415 -7.256208 -2.447247 -9.977402 -5.298369 4.5536337 -10.312733 6.693951 10.927183 -11.173882 3.8691692 1.7191358 0.6376199 -5.4451246 1.9537256 3.693202 -16.578016 5.8684697 -6.6989393 -6.860131 -2.765705 -12.3382225 -6.2351027 7.005228 5.076821 11.264537 -7.1652637 -9.559063 -1.303642 -5.6594973 -2.6031094 9.038782 12.154218 9.437546 -2.3889139 9.2597885 -0.34513304 8.268497 -1.0089759 -6.4763823 -0.64369 -0.050753318 -12.008112 3.5471854 -0.75648385 2.7768295 -4.3918414 5.6377397 9.071189 6.077935 4.8623505 7.046183 3.4249392 -4.0112834 0.97088885 1.6434162 1.1536238 -6.8386235 -1.2698572 -12.454727 3.4348934 14.169992 -0.19295603 2.2527084 4.201177 0.43987656 2.237407 -5.3258057 6.312759 3.4375224 -7.607321 1.4599662 -3.894522 2.6976025 -5.681753 6.9519553 2.3011441 5.219262 -7.7680635 -0.5570207 2.5645683 10.971501 3.33687 -4.356541 -0.64109254 2.2018256 11.783109 -4.5910525 1.9577464 2.6385138 5.6802692 0.6385516 -1.1993203 3.1585562 -1.1594464 -0.68544453 -1.9600794 3.716377 6.773629 2.7754142 -6.8535194 -4.629061 -5.5003095 3.029632 -3.6209056 4.9255466 1.6515951 7.0384674 -5.274341 -2.6823845 -13.095582 -5.1393313 -1.625383 -0.41050798 -5.66083 8.04219 6.728121 11.348047 9.840622 2.082658 -2.262896 1.0074644 6.299554 -14.526175 11.57539 14.086331 -5.568602 5.7349095 12.612026 -3.1140542 -6.135339 4.1031885 9.708456 -6.756067 -0.1061154 1.5224526 17.035034 1.483328 -3.5580235 0.6743594 4.071077 8.599268 13.419644 -17.378485 -5.127299 9.804981 -7.9065537 0.50197375 -0.21233098 -2.6742222 -12.435337 4.8840966 0.02834936 0.71355736 3.096155 11.31277 13.825407 -3.2070594 -12.024624 6.536449 -1.167833 -7.9218426 7.23414 -2.337386 9.582104 9.245297 -3.2445178 5.3769493 -1.9773673 10.795435 0.14557342 1.038783 -3.25705 1.8828136 18.275959 6.5397253 -9.114603 -11.634516 3.7911606 -0.32412046 -10.2934065 1.0410459 9.280202 6.012979 -6.295985 -2.3343377 6.484355 8.011489 6.303822 13.605835 1.2519852 -6.441412 1.8861861 6.128698 5.976306 4.24671 6.2603116 -0.69146794 -1.9158993 1.1116805 2.75464 0.8771775 3.7238455 -5.15539 1.6867148 -5.1181755 6.2813234 -1.4893972 0.8340483 3.3187075 6.1514277 -6.0939736 4.9052367 -0.7082187 -4.2749314 -4.757431 9.124351 -3.8207798 -3.4238117 8.999803 -4.8611116 6.2025337 -19.476416 3.860289 -9.041356 1.4612479 -7.3183255 8.847149 3.6951184 4.876185 -2.8953433 -6.0812755 4.980659 -2.2728412 8.654468 -3.4090683 -7.6617417 -7.813353 -2.1931996 -2.2275593 2.1973236 -5.0920386 3.68437 2.788439 -3.2507348 -3.30834 -7.2521873 8.640223 10.415231 3.6714766 -0.86065733 5.1711545 0.9406239 -5.0998797 11.823953 -4.5690355 -7.5655894 -3.2678113 4.944561 -8.175062 -3.4121766 -4.591004 3.6653817 3.865882 11.506626 -2.7449696 11.1219 -4.7664075 -4.4285545 -2.1994927 0.520007 3.6434731 5.2053685 11.287187 -1.9716803 0.31307924 4.9887547 -5.5402284 -9.099685 4.6852994 -2.3414693 2.8371413 11.166439 4.8728514 -0.36754048 -0.42883587 9.879812 6.003159 10.792389 1.2346814 7.071101 -5.1554193 0.87249154 -6.410236 1.3107231 3.0626667 5.6040564 3.6117077	(12R)-hydroxy-10,11-dihydroleukotriene E4 is a leukotriene with formula C23H39NO6S that results from the metabilism of leukotriene B4 by human keratinocytes. It has a role as a human xenobiotic metabolite. It is a L-cysteine thioether, an amino dicarboxylic acid, a leukotriene, a non-proteinogenic L-alpha-amino acid, a secondary alcohol and a diol. It is a conjugate acid of a (12R)-hydroxy-10,11-dihydroleukotriene E4(1-).
9972600	-1.4841613 4.0489793 -1.5585833 -6.5266633 1.293119 -9.24553 -2.7383242 4.4952364 -4.6956396 1.8180361 4.451107 -8.557212 1.1758771 0.1335152 -0.38405296 -4.2074437 0.06837346 -0.49946892 -9.030088 3.887126 -6.1936145 -5.144119 -2.2852914 -7.1150575 -0.25148585 1.9673965 2.0964704 4.152232 -4.1402316 -5.980683 -0.8458729 -3.2748163 2.499888 4.972472 1.1243999 3.6021004 -0.8202806 3.3432791 1.416572 6.39531 -3.3530347 0.7049421 0.044831276 -2.8253849 -7.9242578 -1.0654999 1.7458462 1.441846 -3.1302164 5.8606496 4.8274775 2.5922391 0.410816 4.228732 1.8723449 -0.11435875 0.34241995 -2.1156814 -1.8028767 -1.8865598 -1.9135553 -2.8577974 3.9056454 2.763339 -4.674035 4.043104 3.0670393 1.6847392 -0.96749294 2.8779325 1.9841902 4.695123 -4.918845 0.7543425 -3.6506605 -1.5781976 -3.7347484 1.8533345 2.667678 7.099072 -4.174384 -4.95544 -2.1478312 3.052635 3.3664103 -2.4553108 1.0430827 2.9208047 5.1745534 -0.39347076 -1.1951374 -1.8218184 -1.674181 3.1696987 -0.64350045 0.7068728 0.8052195 -1.1381757 -6.562411 1.1314074 1.985785 0.26605538 -5.3694572 -4.307921 1.811312 -1.5410495 -0.72177726 -1.5452651 0.24649279 2.888252 -4.224113 -4.176193 -5.414034 0.2760085 3.5076098 -2.8690279 5.174873 2.640503 2.1909409 5.820273 1.5521308 -0.5390994 -5.8605976 -1.029184 4.7635984 -5.7133665 6.4763503 9.302317 -0.061704144 0.5918753 8.703755 1.2837855 -6.029603 4.107917 6.3707666 0.10195829 -2.9829996 -1.725773 9.393697 0.53602034 -1.0830207 -1.7711484 1.6511395 5.7586756 10.436954 -9.02361 -2.1200829 4.0960474 -6.9601097 1.4395319 5.8395805 -2.3869548 -7.7017922 1.7562989 -1.7973139 1.2240747 6.977796 3.4070048 4.3655353 -4.7031894 -6.615367 -0.31429416 -2.1511452 -5.7955117 4.030986 -5.8796835 11.856501 3.7272167 -3.7264872 -1.6781679 -2.182898 3.3065705 4.27388 0.082429886 1.0062608 -3.9570494 10.297407 4.652049 -8.715454 -7.9983816 7.259846 -2.5948205 -7.037244 0.9255378 6.179669 2.9055388 -4.649962 0.617225 2.4384441 4.069725 8.854242 4.0402403 1.7026644 -4.407428 -5.422334 1.1677744 3.3470504 2.6577055 1.0073762 -2.3941622 -4.571067 -6.851906 1.4160848 3.3394074 -0.080580175 -2.0303814 3.4240866 1.6036875 6.072255 4.204635 0.751269 3.729773 1.0094292 -0.8532063 4.1095943 2.4317482 -6.324436 0.82355237 3.5581784 -1.258807 0.5536214 -1.529491 -6.522952 1.7155744 -9.941486 1.517712 -0.052705992 -0.17674667 -5.5371294 2.4244711 0.79591393 5.72778 -4.8793335 -3.5247955 0.18393858 2.8962984 3.1637578 -0.47235978 0.3895032 -0.6492292 2.3975384 -0.37883404 -1.6672295 -0.24012844 0.8489853 -5.0176325 0.6358816 -0.7455659 -3.9675136 2.8985069 5.485363 4.410525 -1.4995544 3.296513 -3.7228563 1.678989 6.5700436 -4.908158 1.233201 -3.6224842 0.44134358 -6.1254406 -2.422986 1.4023035 -0.7875922 0.120167196 2.6332076 3.1983438 4.697392 -0.9379321 -2.1943998 0.39386284 2.5927055 6.4554214 7.9073205 -2.1928904 0.45066294 2.4942355 -1.5363613 -1.1470587 -6.2562423 -3.9703424 -1.739521 3.493794 6.144723 -2.4088914 2.768653 0.72077787 4.7899523 -1.7265885 7.9755526 -1.2107817 5.178806 -2.7024252 -0.7994723 -5.8893175 3.1634493 0.038553685 3.6084738 4.2897644	Gln-Tyr is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-tyrosine. It derives from a L-glutamine and a L-tyrosine.
3286	6.45806 9.087289 3.1132722 -0.693165 3.9739892 -1.2194359 -2.7953825 1.2654952 -2.1533666 5.827764 12.0893345 -7.7176576 6.405663 5.494794 0.88077116 -3.425633 2.5578978 -0.22890334 -9.730761 8.666788 -3.2039614 -0.39665484 -4.8990335 -4.7291417 -6.7822695 1.1709561 -1.5174594 6.1173368 -5.631685 -6.956684 -1.0626161 0.2867448 -4.9596467 7.151772 7.354728 1.3630284 -1.3318439 7.6824927 1.873604 -1.2146447 -1.4423702 1.5394663 -2.077009 -1.5779197 -6.1056333 -1.561549 4.140912 -3.0773234 -1.4837663 -0.6941498 8.943215 -2.330623 0.57325083 4.4773645 5.171669 -5.8763914 0.6211498 -3.7720988 -4.3442926 -2.0114827 -1.8019147 -7.271005 2.7612767 13.047931 2.2674956 0.9449284 -1.6552867 -2.2075372 1.5484729 2.232131 -2.6284003 -1.7882769 -5.815716 3.766627 0.050183374 4.308784 -5.0552707 2.86098 0.18790536 1.7264498 -1.8150088 1.7090614 0.39254147 3.635755 -3.4591165 0.051418494 4.2035403 2.304095 8.471888 -4.014922 -1.9686753 4.263336 3.5931165 1.7001425 -2.014791 0.9651401 6.72442 -2.5432794 7.785493 2.2736635 1.7738061 5.186267 -1.4300646 2.9597907 -6.030804 0.98539895 6.0996265 -4.871952 -2.375631 12.324045 -4.6197877 -2.3705192 -7.336835 -0.5872597 -0.7081691 3.5459204 -3.034622 0.49373412 3.1215796 0.4021037 5.631183 -0.09827513 -6.2876673 -1.3241328 6.0990505 -8.658315 10.639077 3.4131858 3.5647933 9.531911 7.382932 -1.9982771 -6.03627 9.128718 5.262328 -0.765607 3.4612749 4.643964 6.1470675 5.034294 -0.69188833 2.6477036 -2.0889523 0.09066263 7.6903257 -3.9434795 -0.76435035 8.723395 -4.1856093 5.0491266 1.4426162 2.199635 -6.8150425 0.72961843 -1.8312447 2.5202503 0.0011863708 9.077504 8.27178 -3.5975683 -8.293585 -1.7134324 -10.215985 0.011198734 4.3111687 -2.507742 9.194231 7.0212235 -7.5563836 2.0044482 4.5275145 5.1011243 1.827235 2.2364075 -1.6936315 -2.2235196 12.171595 3.8841152 -0.52458346 -2.1508038 -0.052743956 3.5624774 0.036664367 -0.90875655 4.279808 1.5750041 -1.0354856 -1.8035073 0.8154984 -0.8318156 1.9984387 5.2583995 -1.153549 -3.7203722 1.3139431 1.3139223 -0.028095424 -1.1683357 0.16573945 1.0771534 -3.19823 -2.9599879 2.4365816 4.5229197 2.5033762 0.6526764 0.056636885 -1.0957468 2.5977519 4.7434072 -3.610904 -1.2936975 3.2427738 0.1938976 -1.0519412 6.6753745 -3.5461025 4.604804 6.3701286 -0.10946739 -3.317573 -2.0567527 -1.8399019 1.6954675 -10.321106 0.005497381 -1.9674364 -2.2277224 1.803415 -2.0029187 6.312372 5.0075784 -1.9219679 -5.318611 -0.4383436 4.0752 5.5731034 -1.8486075 -0.46113375 -0.07721308 3.4911852 -0.35877734 6.5007877 -3.2960973 0.20564476 -1.9210238 4.4110403 -4.354626 -0.9190619 2.432078 0.58263695 0.42115158 5.401122 -5.482855 1.2112134 1.0381988 -0.17842421 -5.372905 -2.9872708 -1.3857602 2.661861 0.45269856 -8.074547 -4.899471 6.548073 -0.82491374 3.4306374 0.19310105 5.3587213 0.74460524 2.2694683 -2.0527742 7.532941 -1.6860423 7.3517656 0.6320901 2.57907 -5.1826916 5.534111 -2.733696 2.7535498 -7.0652986 -8.431894 2.236287 4.8461328 1.7989442 5.443445 -4.514553 0.095260814 -0.3258618 4.4656024 2.308947 2.940529 -3.1107922 6.028986 -2.922447 -4.428398 4.7514215 -0.24549682 2.8009632	Ethion is an organic thiophosphate that is S,S'-methanediyl bis[dihydrogen (phosphorodithioate)] in which all the hydroxy groups have been converted to their corresponding ethyl esters respectively. Ethion is an organophosphate insecticide with inhibitory activity towards the enzyme acetylcholinesterase ( EC 3.1.1.7). It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an insecticide and an environmental contaminant.
20841696	4.3175015 13.827209 -6.645173 -6.770222 3.3425584 -6.8807526 -20.111233 7.4510174 -6.7623944 7.611813 21.396576 -21.236107 1.205632 21.19 11.378283 -9.778658 7.1692996 -0.94382596 -25.548471 8.689515 -11.685872 -9.334637 0.7213382 -8.930143 -2.3271012 2.116712 -9.173702 11.584565 -4.0587606 -14.671158 -0.7305751 -1.630968 6.9118814 14.002234 3.7646146 11.222453 0.43284112 9.272831 7.3261046 -2.7174885 -3.7374053 -1.2575164 -1.7488253 -13.807417 0.23174344 -0.03886927 17.94911 -11.803314 1.3294626 11.06367 13.502814 -0.9779339 11.271558 12.003718 2.5804958 3.3431988 -7.205704 -11.642522 -10.99435 -0.7557428 1.7493528 -9.250891 -1.1877178 4.895417 -1.4320714 1.056421 4.092216 6.593275 -4.9652085 8.622247 5.3653755 -5.539312 -7.560131 -1.9691516 -5.7267265 -1.5840837 -7.4852624 16.550592 20.671516 12.195764 5.7516055 -7.026702 3.763164 6.1528864 0.5567076 -0.766396 0.7449646 0.4112736 18.176962 -8.385329 -3.9519918 -10.626181 -1.0444958 -3.386958 2.50329 5.379115 3.8091216 1.7777522 -4.9507046 5.1716323 -3.341027 -14.29236 -11.904165 -0.5229378 3.296179 3.3788385 6.0871215 -5.3409123 5.863039 4.5038104 -14.211153 -0.7527586 -10.139189 -5.8842583 11.706415 -2.2007313 1.3767473 1.3904592 4.3796253 16.054325 14.586006 -6.9503655 -10.36552 -6.676628 17.340239 -14.229413 16.898588 10.628518 -3.5495486 8.4150305 10.269375 -3.9805846 -16.681038 7.446396 17.353012 9.846162 0.6835191 -7.146059 9.054398 12.98821 -5.0331435 -5.331506 -4.830312 7.075412 19.519804 -11.967882 -5.354013 9.460618 -16.552368 -0.59924525 14.325008 -8.549092 -26.050068 2.5587738 -7.845756 -1.4817863 8.892254 5.441332 1.1693839 -13.800924 0.24299935 -2.1671686 -13.108868 -5.275104 20.294077 -6.0228014 20.26915 13.542278 -5.5992107 -3.1391141 3.4370203 2.989192 12.364839 -3.6447427 7.2041535 -3.9991498 15.326106 1.4272325 -5.7653356 2.9941263 8.637247 1.1245981 -10.470644 -9.400003 9.262435 3.155646 -18.833591 12.068648 1.4106994 0.75236267 16.116827 1.5675778 -6.219373 -0.80308414 -10.312107 -7.6000385 1.121951 -4.594024 -1.6027887 -3.3082519 3.0029912 -18.712805 2.6718495 6.184721 -3.646648 1.6034385 -2.8132658 -7.908663 11.458289 5.157237 -11.319501 20.216312 10.644925 7.6883683 11.06065 6.2160416 -1.3905096 10.321398 -6.7680387 -6.0119147 4.9950414 -23.997768 -15.541765 -7.873373 -14.671014 0.17160395 18.166267 -18.936697 10.714666 -11.38154 8.2746105 22.136002 8.552198 -10.489339 -2.5202072 3.9832613 2.7455993 4.806438 4.3145943 -0.18954882 5.093996 -16.392485 -7.5607586 4.2993298 -4.979181 -6.039718 16.76542 0.10702501 -12.245087 4.1133633 1.143748 12.741854 16.199991 -1.0137455 -7.2057343 -0.5586376 9.19641 -3.9368222 0.15007621 -24.174026 5.1790986 -3.7756767 -11.988122 11.461736 -11.566666 0.3716513 -4.487221 0.9950006 4.787593 14.2878275 5.090985 -4.469589 6.134127 16.795938 22.027412 -12.940598 10.344543 12.114424 5.9412355 -2.8892817 -13.5696125 -13.167333 -3.828696 17.309855 11.774685 -2.05701 6.9262915 -3.8162975 8.24495 -1.4215021 4.776148 5.643374 10.795955 -11.45591 10.804469 -8.149603 2.6132176 6.8300347 -4.0861826 3.2426076	Brilliant cresyl blue is an organic tetrachlorozincate salt having 3-amino-7-(diethylamino)-2-methylphenoxazin-5-ium as the counterion. Used for the staining of reticulocytes and platelets. It has a role as a histological dye and a fluorochrome. It contains a brilliant cresyl blue(1+).
56927679	0.07246869 2.1365926 -0.53353775 -1.9115857 0.8681487 -4.4493637 -0.09965475 1.7308193 -2.382977 1.4509871 1.4849387 -3.8258936 0.3035583 -1.5014532 -1.6039802 -1.5375983 -0.8862167 -0.38480476 -5.4988103 2.9670515 -2.745507 -4.2692313 -2.947312 -4.155436 -0.47109115 2.9354465 0.8478747 2.4833314 -2.0399194 -3.470679 -0.93662477 -1.8873488 1.1994083 4.1630063 2.0462558 2.3654785 -2.3085911 3.8707848 1.1366712 4.163453 -1.3855789 -0.41255757 0.52491957 0.855268 -5.165167 0.26077032 0.1455397 0.79539865 -1.9723152 2.993832 2.3004296 0.94483626 0.38431644 2.3462741 1.7742511 -0.23578836 1.937432 0.14017816 0.12017121 -2.4510972 -1.078462 -3.539031 3.2568123 4.6743565 -3.7323003 1.9432342 1.4293015 1.9763904 -1.6102431 1.7361809 1.8301545 2.9389212 -3.0563176 -0.7500174 -1.5684841 -0.3071606 -1.9171923 0.67270243 -0.18773273 3.1877627 -3.7970395 -1.4357954 -0.5872719 3.2458658 2.387068 -2.1002347 -1.0251186 1.7740989 2.1713543 0.11371055 -1.594785 0.9481596 -0.63756514 3.0926082 -1.5327541 0.11873133 0.42938724 -1.3768753 -1.4756118 1.1838993 1.7660381 1.7393446 -1.076802 -1.339567 -1.5572106 -1.2375253 -0.35718048 0.38317937 -0.2062744 1.8992974 -1.3954897 -1.8963903 -3.5666592 0.45624104 -0.1097475 -1.0634849 1.5616403 1.6217538 1.5455714 3.2992146 0.2790209 0.33809954 -2.9194293 -0.80077606 0.8333376 -2.2890403 5.0395536 3.2402837 -1.1890471 0.6300863 4.7195106 -0.05798129 -1.8989223 3.3972309 3.2472622 -0.15091038 -1.5313091 0.9612725 5.724539 1.2659816 0.268099 0.23723273 0.62481785 3.3171523 5.6024055 -4.710981 -2.9751709 4.3032475 -2.899487 1.3689852 1.952778 0.042558953 -1.9639263 0.8529229 -0.92119014 1.5136366 3.3156765 2.8080661 2.6426067 -2.066814 -4.3509088 0.4572741 -1.1132098 -3.2576427 0.5200263 -3.1390228 5.3079143 3.0820715 -1.7730415 -0.022599258 -1.1984463 2.1094964 1.9480238 -0.22970536 0.4354057 -0.9853252 7.0372944 2.7398293 -4.1003766 -4.7405114 2.9193704 -1.7747626 -3.5945575 -0.47586328 3.5778866 3.2578917 -2.5343728 -1.3238044 2.2607164 1.9085844 4.3319006 3.2813625 1.538809 -2.8887734 -2.5863733 1.3245808 0.57867604 2.1417046 1.8031653 -1.7743323 -4.092893 -2.865858 1.0491523 1.6431473 -0.033289123 -0.611519 1.8507838 0.0834322 2.3303504 0.7775585 0.27765197 0.8695483 0.58220905 -1.0819683 2.4436388 1.8976885 -3.6691153 -1.0031779 2.4939868 0.51572436 -0.8155493 2.7609348 -2.3440764 2.6628156 -6.1522226 0.34947473 -2.8846054 0.5450995 -2.801489 2.6136642 1.0132524 3.1954656 -3.035896 -2.0679321 0.74639666 1.8088994 3.5246413 -0.39161944 -0.71853125 -1.1754657 1.3890301 0.9654861 -0.4072881 0.19302127 0.44055337 -2.9561641 0.3495329 -1.4347144 -2.436871 0.159783 4.0183387 1.6412139 -1.692681 0.8259218 -0.82276547 0.6278676 3.9091005 -3.6921415 0.50275815 -0.84069663 0.62559086 -3.5227046 -0.95796305 -1.3407444 2.207075 0.24047217 4.8878455 0.48969778 3.5352817 -1.6866564 -2.1871483 0.7665763 3.1413941 3.5970416 3.0630617 0.34070367 -1.2024959 -1.1545789 -1.130461 -1.721857 -2.7178078 -1.1350533 0.47991318 0.46958905 3.0255408 -0.5854837 1.0427396 1.1527889 2.2123601 -0.63322127 5.792928 -1.1472999 2.492054 -1.5496724 -0.039282084 -4.3705606 1.4538791 0.38356528 2.4086545 1.8313814	S-glycyl-L-cysteine is an N-acyl-L-amino acid that is the S-glycyl derivative of L-cysteine. It is a glycine derivative, a L-cysteine derivative and a thioester.
3401347	-0.75605893 1.498855 1.2555748 -2.2556057 -0.91019607 -3.5894952 -0.00963223 0.87515664 -0.74489564 0.833768 2.532496 -2.7634742 -0.8853078 -0.9295133 -0.89850116 -0.3013529 -1.2554688 -0.05474332 -3.0961425 1.3744214 -2.7333133 -2.386625 -1.9792658 -2.4670844 -0.16290137 0.86468995 0.7469272 0.2880429 -0.20387937 -1.748627 0.31965435 -2.3338666 -0.11041324 1.8869796 1.8431375 1.7695307 -0.76552314 1.878082 1.0676503 1.8374193 -1.4589087 -1.7087111 -0.6846477 -0.4330647 -1.7199132 1.0750197 0.32447746 1.5766665 -1.3555343 3.044334 2.3991501 0.33181077 0.9543407 0.86870104 1.1283368 -0.18696015 0.82508266 0.6423833 -0.5961084 -0.6333364 0.100228176 -1.6256489 1.7031834 2.1716576 -2.1786084 1.2404766 1.4551877 0.029054508 0.3692479 0.41623518 0.15160796 1.587211 -0.8611306 -0.5402242 -1.3689679 -0.5158354 -1.6782633 0.8266323 -0.27050984 2.0222034 -1.8212 -1.4685308 -0.1423146 1.6070664 1.4274877 -1.7616608 0.9547107 2.0731864 1.2768846 1.3481804 0.044626243 0.006068319 -0.5367064 0.7711872 -0.99785745 1.1570075 0.004821107 0.3257153 -1.4715635 -0.5396237 1.0070102 0.4411718 -1.8530759 -1.535001 -0.2519222 -0.8035029 -0.9270768 0.87373 -0.2765582 0.34048027 -0.763952 -1.5520767 -0.88293505 -0.22699434 1.5351408 -1.0419383 -0.16137563 1.2397928 1.5907974 1.3234291 1.1994588 0.73402935 -2.7474442 -0.9395475 0.0021134242 -1.3816171 2.5015202 2.9970715 -0.775944 -0.33184224 1.5971917 1.0516397 -2.1173205 1.267921 2.1145046 0.5687451 0.18220095 -0.31169683 4.8419905 -0.14782324 -1.3303249 0.022931539 1.507995 2.5407097 3.9955947 -2.8323574 -0.60347706 2.5487025 -1.2713282 1.2560799 0.58159363 0.7258375 -3.0949469 0.07663053 0.92054343 0.7411764 3.0606792 1.7306483 2.1970463 -0.116632216 -2.3145387 0.3665948 -0.43866557 -1.629236 0.40806127 -2.2973902 3.9432042 0.53454727 -2.0954418 1.7491369 0.41402507 1.797916 1.1811165 -1.282874 -0.19318134 -0.30945253 4.3560777 2.246125 -1.8724148 -3.046643 1.1951481 -0.59467727 -2.4887974 0.77752477 1.4505788 0.19287053 -0.68782395 -0.095131665 1.450144 1.229349 2.5532262 3.1574523 0.2783974 -1.0971605 -1.7891612 1.0693109 0.5017408 0.91235054 1.1057067 0.11789206 -1.8074889 0.40574953 0.59951204 1.6599855 -0.018378306 -0.41726363 0.8095371 -0.14159083 0.77753353 1.8053112 0.33796436 0.16045468 -0.5856151 -0.3449114 0.7425785 0.39636827 -1.9756298 -0.22056484 2.4099898 -0.59475946 -0.16308944 1.9021769 -0.74607587 1.8931206 -2.8929589 -0.47487128 -1.74294 1.0723271 -1.6775032 2.052176 -0.093666494 1.8255694 -1.6375949 -0.40033138 1.1385615 -0.55558103 1.2147434 0.4576565 -1.3139658 0.12323923 0.62232697 0.046041206 -0.36857927 -0.39877614 1.1562216 -1.5211022 -1.6099246 0.26885232 -2.3164215 1.2588207 2.2680726 1.1226087 -0.3696839 1.2413526 0.16574755 -0.76408166 1.291805 -3.3121955 1.0004056 0.49948007 -0.27494395 -1.744793 0.96312165 -0.38486198 0.6045712 0.34506842 2.5059824 0.02646996 2.8673666 -1.0131989 -0.69491106 0.7017456 0.21635087 1.0728903 3.0383773 0.9683404 -0.44620913 -0.7742168 -1.0738666 -0.97365105 -1.254416 0.004141152 -0.55510145 -0.31200323 2.7275658 -0.9601945 -0.42589372 0.7198938 2.149975 0.3788435 3.3115895 -0.840461 2.0198715 -1.9378352 -0.30880794 -2.6740565 -0.74972194 -0.6703417 2.6433322 1.3151659	Serinium is an alpha-amino-acid cation that is the conjugate acid of serine. It has a role as a fundamental metabolite. It is a conjugate acid of a serine.
25099191	-3.8132792 5.986391 -3.9951856 -5.395401 4.796233 -6.699185 -9.953048 8.297125 -1.6346045 3.9809153 5.767963 -9.0865965 -1.1134961 11.5406685 7.653904 -3.1189756 0.795739 0.17687187 -18.309269 5.1558137 -11.265036 -1.2054242 -3.7795007 -8.944278 -3.7551875 -0.07529458 -3.5167708 11.2196 -3.6845663 -4.441132 0.47703317 2.0923164 4.500469 5.6839857 3.3806849 4.0223823 2.170661 6.8561006 2.0045183 -6.4877815 -3.7396913 0.7126162 -3.8687065 -4.4763565 -5.272566 -4.2183986 10.647037 -4.8766174 -0.11807964 6.876011 7.1211658 -0.6634531 7.278834 6.376128 -0.2966045 -2.00462 -3.6316748 -5.35975 -6.47994 -5.2122436 -2.5778937 0.5005326 0.5514881 -0.53610396 -2.6258366 1.6035674 0.21117347 -3.256043 -0.2752028 8.078788 0.38461372 1.096346 -4.855586 0.61855495 -5.677746 1.9911555 -7.774837 8.138565 11.236909 9.146578 1.7738239 -3.6724417 2.3070397 1.3615924 -2.4750674 -0.7103257 2.1179242 -0.6523776 11.637698 -3.9814332 -4.899853 -9.621466 -0.70680183 -2.257612 0.83064264 1.5904576 3.084638 -3.5337446 -3.1074183 2.669833 -2.3502629 -1.742812 -6.8469844 -3.423669 4.2168436 -0.020125598 1.7939323 -4.2809997 1.5784706 7.385316 -9.787533 -2.7689865 -6.5566874 -3.3724663 9.104492 -3.086324 4.714321 3.9352813 5.7699556 10.205433 7.4518456 -4.16335 -13.294828 -2.5508611 11.512253 -8.873677 14.545321 5.14295 -1.4700499 5.2633095 8.802116 -3.8149908 -10.157119 7.12133 11.2457905 5.595209 -0.5902833 -8.871876 7.342612 9.119261 -3.952733 -1.9079578 -0.08221628 7.5740657 11.746728 -9.810558 -3.8614604 7.5522275 -13.851877 0.83847594 11.848771 -4.854887 -13.363183 -0.13869083 -3.3776922 -0.83990663 6.979426 2.1974583 3.525115 -7.534446 -0.41693062 -1.8200681 -9.913841 -1.3616241 7.483109 -8.763767 11.180412 4.8319874 -1.8363669 -1.7695858 1.98471 -3.5111506 12.022184 -7.659025 6.615564 -5.175655 3.961272 -2.4677696 -3.0635514 -0.16755365 5.829107 1.4127071 -0.83984923 -5.211492 8.752108 1.1966655 -6.3771086 5.085738 -1.5829028 -0.21099296 13.483567 -0.8312086 -1.4770532 -1.7157453 -6.9883866 -5.011695 -1.5531954 -2.9805043 -0.06874634 -2.8130143 2.9149823 -12.008087 7.086799 5.487125 0.7113119 4.369319 -3.7758372 -2.571446 7.8771734 6.3997254 -6.1544967 10.661236 4.843602 7.812365 7.5499024 6.462423 0.0065542758 8.073392 -2.4282355 -0.72073257 4.683467 -16.839935 -10.266725 -2.1127603 -10.5385065 -1.8030478 9.744085 -6.8754992 5.6349626 -6.4019837 -1.616822 12.723808 2.2041893 -3.5625153 -1.0786289 3.149708 1.9800165 1.5032812 2.4379985 0.50804895 5.2201858 -9.572876 -4.297987 -1.3761864 2.265632 0.055607177 8.763321 -0.81695646 -3.6769972 1.3699856 2.5685174 5.694357 13.739133 -0.82027173 -8.812531 2.5513818 4.0705547 -13.162739 1.7576373 -8.046954 -2.2016158 -3.2866793 -4.2840695 4.8673162 -5.696979 -1.8125949 -4.646602 3.2345881 0.68291515 5.0830855 2.9091377 -2.0039732 5.0022793 11.268853 19.811237 -7.507857 4.2470546 0.8555448 0.76606023 -1.6753787 -7.185822 -11.100413 -7.571317 5.29878 8.181323 -8.481764 5.6804123 -4.2745323 5.693401 -4.0956693 4.8590527 1.3069292 8.20507 -7.175175 4.5726676 -5.698545 1.454126 6.059599 1.9586087 3.117577	ACT-132577 is a member of the class of sulfamides in which one of the amino groups of sulfonamide is substituted by a 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl group. An active metabolite of macitentan (obtained by oxidative depropylation), an orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an antihypertensive agent, an endothelin receptor antagonist, a drug metabolite and a xenobiotic metabolite. It is an aromatic ether, an organobromine compound, a member of pyrimidines and a member of sulfamides. It derives from an ethylene glycol.
90659835	0.03781208 4.05165 1.6518157 -1.2498674 0.85305846 -9.970923 -0.026890948 1.0570378 4.3715463 2.0355659 -0.5659863 -2.7306087 -4.791403 1.3069605 -0.06992617 -1.3084824 1.1067433 -2.573505 -10.260544 4.403386 -4.0471125 -6.9825125 -5.2237263 -4.7092648 -4.091739 2.6146104 0.6361608 3.0244956 -0.047064953 -2.792447 -0.04035282 -1.2883462 1.8123833 4.987476 8.21005 1.0144532 -2.2979474 5.7436805 0.8115344 2.2596326 -5.1832585 0.04275693 -0.8638168 0.6795666 -2.778609 0.37015006 -0.68722624 2.5611336 -1.286508 9.017794 3.6659446 -1.0716937 4.3230658 0.66445744 6.4466367 0.051281005 -0.14721733 2.3380795 -1.3186495 -1.539469 0.67112243 -3.1572485 1.4363784 2.78847 -2.3996692 0.8249726 1.9290198 1.7523814 -0.50725085 -2.7449071 1.2037308 3.2466695 -5.1640954 1.3065679 -1.5484536 -3.2218087 -7.7141557 5.359287 -0.19785509 2.4303744 -5.3207808 -5.0821877 -2.245917 2.207602 2.6144934 -1.4827685 3.0717328 3.0814521 4.622816 -1.629399 -1.0565835 0.43922877 -1.4221927 1.741882 -2.260606 -2.3021398 3.433754 0.354255 0.792719 -0.1485008 4.6976566 -0.29185593 -5.4049296 -0.55514157 2.8100553 1.7186935 0.05934401 -0.7908021 0.96123475 3.0172307 -4.4073105 2.347826 0.42619818 -0.7732382 7.299524 -4.5463843 -0.78903764 2.002082 5.0882545 4.226061 5.8508296 0.8454922 -6.5502143 -2.4950905 1.7193118 -10.063177 8.166586 4.847143 -5.172019 4.240745 2.2027018 -0.25442353 -4.6459155 6.9726133 10.043972 2.668745 3.1611538 -0.46413714 9.11405 5.5170064 -3.482697 0.020676836 1.6773422 3.0796227 10.53185 -5.5684075 -4.359218 9.012702 -6.406552 1.5137199 5.0084095 2.1210759 -2.9947524 0.43161106 -1.2795401 3.9996274 9.4813 4.2590814 8.772724 -2.5296142 -9.384674 0.8740049 -4.027505 -1.897523 3.5009677 -2.7605612 13.151214 4.154867 -4.8609934 1.1634729 4.0879135 5.081917 3.3255239 -1.4691459 -0.53553754 -0.49797603 6.942046 5.7641935 -3.0265322 -3.180175 -2.856061 0.93026274 -5.8877764 -1.1143194 1.9908608 -1.010082 1.0690088 -3.315445 1.5750092 0.8020259 5.5425825 4.680896 0.9866116 2.7919586 -1.851357 3.192928 1.1236721 2.2318678 1.3136405 -0.14642768 -2.2803373 -1.2704237 3.4214258 7.2881165 1.7872341 -1.1496726 -0.81482553 1.4461998 -0.26011172 4.1273584 -0.6649634 -1.3517249 -2.9867647 -2.917242 -0.8440377 3.5442162 -2.593922 -1.0482864 2.0810623 -1.9320923 -0.6853408 -0.97390056 -1.4245489 4.520405 -4.5511136 -5.0162606 -4.33103 0.4066745 0.6310016 1.4948094 -0.2929748 2.5722475 -0.41060698 0.32111412 -0.43669754 1.5883038 6.9313617 -0.15381248 -4.536748 -1.7248529 -0.6587561 -1.419177 -1.0462339 -0.2623673 4.7580314 -0.047445178 1.4698008 -1.8602374 -0.9756447 -0.5589597 3.113401 1.3408582 -2.6640897 3.4213147 2.907937 3.7465491 1.683258 -9.202008 -2.1963944 0.9272093 -2.0175817 -2.9006608 1.2310894 -0.7225394 2.168947 -1.8373151 3.3575284 1.2738552 4.686287 -0.89688015 -1.6681007 1.6244435 2.7864387 1.4688666 7.082377 7.0897098 0.018108385 -4.321477 1.7557518 2.35663 0.1611923 -3.2813175 -0.084850624 -2.1002355 5.839803 -4.191335 -1.8416638 -1.7269827 5.1700673 1.575444 4.2958856 -2.126801 8.064505 -1.1907222 2.164272 -7.7966104 -0.85231954 -2.0267544 4.28943 2.551148	3-aminopropyl beta-D-galactopyranosiduronate is a carbohydrate acid derivative anion in which the anionic species formed by proton loss from the carboxy function of beta-D-galacturonic acid is linked glycosidically to a 3-aminopropyl group. It is a conjugate base of a 3-aminopropyl beta-D-galactopyranosiduronic acid.
21881347	2.7746458 4.227728 1.6244538 -5.885408 -0.32908744 -4.4062862 -2.8147032 4.426215 -5.802158 4.3279366 5.841567 -6.9951215 1.1890024 -1.7967343 -1.3077608 -4.147339 -0.35129094 3.8916092 -7.674902 0.34981164 -5.2176847 -3.8269064 -0.5090365 -10.476859 -2.9085238 6.2858567 1.9609176 7.7672305 -4.711171 -5.4651365 -0.5401288 -5.4945164 -1.6639848 5.3184905 6.8786907 5.342642 -2.5648468 10.269134 -2.0914533 7.1706514 -1.5876365 -7.355401 -0.31200445 -1.3522352 -8.280335 1.3459604 -1.7735684 2.281974 -1.2866917 4.9273434 6.2508473 3.5870695 5.5138464 5.341045 3.654221 -5.146216 1.8514619 -0.9139074 0.23678502 -2.970871 -0.5983688 -9.140345 0.9768824 9.871751 4.5843987 0.31470695 0.8726948 -1.825296 3.335135 -3.4698029 1.5674257 -0.42382902 -4.658826 3.2693448 -2.6529307 1.2390057 -1.3402392 4.955479 1.8045204 1.3449317 -5.252589 -1.8501936 1.2687792 5.887156 1.9269586 -1.2550471 2.0304797 2.8824577 8.991823 -4.418491 1.6940844 5.111328 4.3891582 -1.4741092 -0.4335436 0.41925788 0.4132068 -0.000597395 3.0104918 4.695703 4.5670233 2.6261806 -4.9382563 -2.062347 -6.9136367 4.305106 -0.04369708 1.35251 3.0032241 6.938952 -4.3305335 2.7721937 -8.249962 -2.117469 0.7367083 -0.13418856 -1.9504237 3.7355711 5.2262025 7.6430254 10.171849 2.1436994 -3.5267737 -0.35012692 3.1811337 -11.713438 5.9801626 9.892027 -1.1787926 5.3395166 9.945175 -5.8194165 -4.082018 2.630875 5.7003903 -2.9275472 3.1471026 1.5424552 11.861211 -0.21678218 -5.0249987 0.5140173 0.63072145 5.456586 8.696494 -12.71118 -2.9905307 7.7995124 -6.1016164 1.1955676 0.9288121 -0.69426185 -7.8510623 2.1826923 -2.905398 2.07864 4.3617544 8.205576 11.378596 -0.7609743 -9.34803 3.416605 -3.067037 -6.5425777 6.553491 -0.40601438 4.117272 7.105019 -3.9541092 6.0494037 2.0589113 7.491738 -0.96145034 1.2739649 -1.681939 -0.03842859 10.720373 4.5952187 -7.9658937 -10.375469 2.1653564 1.5201561 -4.705823 1.4476444 6.180437 3.0703247 -3.1098676 0.7527884 4.497498 7.7830415 2.408906 11.1911955 -2.2342036 -0.8327086 -0.70111966 2.6223931 2.3590422 5.171683 3.8044057 0.8535492 -4.4103165 -0.122911274 2.983448 2.8256602 1.9802973 -5.998592 0.78428304 -0.93763983 1.6709418 0.6183852 -2.8516724 0.17981064 4.27066 -7.4598727 1.5156418 -2.111901 -5.0020523 -3.5021152 6.5173454 -3.291397 -2.5802023 5.5821285 -4.094729 4.421299 -15.376249 1.78925 -4.2753353 0.6782753 -5.6884108 5.501401 0.94539344 1.6813438 -3.6178496 -4.5415125 2.6919374 -0.38779196 9.5826435 -1.33243 -4.041327 -1.0732766 -0.49542764 -2.0603423 2.2375143 -2.796033 3.7990377 2.6243615 0.36157116 -0.89780086 -4.0055795 6.687702 6.655528 0.3964235 -1.1720414 3.0320356 0.97367924 -3.0275846 7.09382 -4.9051266 -5.864239 -3.8347614 2.9368062 -5.0175934 -0.8538606 -3.653448 3.6488552 1.8276081 2.1864967 -5.148992 7.259951 -3.0976737 -4.060136 -2.528882 1.5220354 2.9050298 1.3493143 8.827097 -1.6757913 -2.200363 4.852863 -4.0238986 -5.7032504 1.0988089 -2.6804075 -1.5906246 7.749391 3.5906107 0.92578834 -1.594046 5.7335043 4.553599 7.408632 2.5774865 5.3844676 -1.6449705 1.9976696 -6.0948086 3.3484116 0.81163096 3.6758616 3.9776397	(9E)-12-hydroxyoctadec-9-enoate is a hydroxy fatty acid anion that is the conjugate base of (9E)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a (9E)-12-hydroxyoctadec-9-enoic acid.
23663963	-1.390213 2.289779 -1.8154726 -2.8237946 -0.7368653 -5.371919 -5.0394025 2.1383119 -3.5077288 2.0361493 6.4507284 -7.365493 0.07895762 6.741748 4.480773 -3.7879195 -0.21325642 0.19015819 -8.382529 2.9461126 -6.896875 -2.7655814 0.8153914 -4.84216 -0.25052503 -0.63320637 -1.1831234 5.6837254 -4.264069 -4.022381 -1.2883509 -2.0366457 -0.113725096 4.44868 1.3454465 4.6854954 -0.5690954 2.2125523 -1.419026 -0.11914064 -1.5989867 -0.728288 1.1559213 -3.7327638 -2.000506 -1.4787773 8.166708 -3.7048907 -1.11481 4.637095 6.004784 0.45964202 3.7455566 4.2438984 -2.1932518 1.4517193 -3.36356 -2.9000638 -4.2421403 -1.6389015 -0.72020084 -1.487624 -0.49099886 1.6332949 -2.1838355 1.4770789 1.1457334 1.9638419 -1.7224481 2.8052866 1.285434 0.8474945 -2.4661036 -1.6176916 -2.6450815 -2.421551 -4.927834 6.969094 8.375084 8.442417 2.8425453 -1.8739069 -0.80953217 1.7451987 -0.70652497 -1.276867 -0.7950598 -0.61930126 8.292829 -1.1958463 -1.2174333 -4.3513737 -3.4730222 0.18964633 0.81817025 3.9016135 3.7940822 0.46037373 -4.302733 2.3522666 -3.6708415 -3.8275683 -5.423739 0.4792174 1.9705819 0.2142337 -1.4612656 -3.92713 1.2126836 1.4980546 -6.273818 -2.9085479 -2.7234936 -3.0786324 3.9991844 -0.17993465 3.3780775 1.0409901 -0.53956854 7.359539 4.269037 -1.5481133 -4.3529243 -2.223336 6.273549 -4.7078905 5.881709 3.0749335 0.9546205 1.9929652 5.7765837 -1.6095141 -6.2954006 1.0850338 4.2412376 2.2081192 0.46908608 -4.1856947 2.2964385 4.6291766 -6.1010594 -0.5696478 -2.103271 0.99245 7.9004135 -4.7932444 -3.0176873 1.169831 -3.780174 0.37531963 6.0688014 -6.233584 -9.194524 0.4008705 -0.60622555 -1.4531386 2.9485288 0.008317381 -0.5728511 -4.5334396 0.75904644 -0.047759004 -4.4112024 -1.1797922 4.3686132 -2.4822288 5.746181 2.5516734 -2.892313 -2.1847882 1.4932994 1.6755325 4.1700115 -0.20203514 1.3864545 -2.0091462 5.160213 3.3985872 -3.9745824 -1.6071978 4.9025335 3.1544 -3.9717977 -1.7055297 2.7866707 0.9108347 -5.7455263 5.567257 0.12372237 1.38519 4.711301 2.5313199 0.7715456 -0.15317683 -4.209085 -5.510377 3.4615057 -0.22805555 -1.3300295 -0.69911695 1.0313402 -8.790851 4.0307713 4.3815775 0.03354447 2.1210709 0.10243193 -1.8025603 5.546991 3.583315 -3.2166197 5.694916 0.138066 2.8277235 3.7388222 0.7093714 -0.57011557 2.6738172 -1.7682172 -1.9782758 0.23011515 -6.4747224 -5.7003326 -1.2891465 -5.670564 -1.4463761 5.956221 -1.6677219 2.8953536 -2.4223402 3.5327115 9.48191 1.4581939 -2.404801 0.601627 -0.16330177 -0.35677695 0.20867117 1.5244346 -0.9145163 0.27080533 -4.8105516 -2.275963 1.0343518 -0.70703936 -0.9672434 5.481611 -0.36199898 -3.7830462 1.0364625 0.96731806 5.4756455 4.9661965 -1.3007904 -4.5468764 -1.6168345 2.2923276 -1.7273754 2.0199642 -5.2313848 1.0521135 -2.6994164 -3.342212 4.1975555 -3.8731756 -0.399597 -0.61528623 2.2512834 1.3531789 4.4641266 2.9792137 -3.5948584 0.627126 10.052322 9.760737 -3.9938037 4.589653 3.8703887 2.2924185 -2.8002267 -7.190576 -5.81883 -5.472595 7.716079 7.5575066 -3.5625448 4.045108 -1.0326382 5.8983912 0.3824417 4.9261174 1.1455673 6.6844487 -4.5806293 0.26003104 -5.0281672 -0.78652126 2.152869 2.6936977 3.4984024	Egualen sodium is an organic sodium salt having 3-ethyl-7-isopropylazulene-1-sulfonate as the counterion. Used for treatment of gastric ulcers. It has a role as an anti-ulcer drug and a thromboxane A2 antagonist. It is an organosulfonate salt and an organic sodium salt. It contains an egualen(1-).
5365682	2.6424565 4.3321786 2.3881786 -5.5392256 0.58199745 -2.6735852 -3.6558466 2.83842 -6.637997 5.284567 7.306627 -6.198681 2.2846143 -0.3786216 0.07105531 -3.241394 1.3839531 5.154087 -8.072199 0.059905015 -2.3492284 -1.7712313 0.49702734 -9.866537 -2.8948047 5.734122 0.70814556 8.679546 -4.520109 -4.6543436 0.9257394 -4.207465 -2.132582 3.9810536 9.042287 5.4268985 -2.9682438 10.298867 -1.6746167 4.8536296 0.117321774 -8.807873 -0.8358327 -1.413112 -7.3404927 1.9360447 -1.0837163 2.4506376 -0.7679839 4.829616 5.5129113 3.8973317 5.7693605 4.4136605 2.1079488 -6.3686733 0.09696001 -0.27569064 0.85483414 -3.6574347 -1.095917 -8.455312 -0.04008072 10.721736 5.0021734 0.42360628 -0.23972875 -1.4453504 2.9981766 -5.4366164 1.2962399 -2.702193 -3.3497493 3.5067382 -1.2194762 1.8043003 -0.73683494 7.127914 2.475503 0.42944577 -4.428991 0.22131549 1.5271759 7.311301 1.450006 0.14416343 1.2451509 0.6705337 10.17709 -6.4971766 2.2186933 4.362667 6.6055946 -2.732369 -0.39203787 -1.4014024 -0.00056316704 0.8270584 3.8680348 5.5331597 3.850046 3.2540848 -4.6354117 -0.15290904 -6.962784 5.502906 1.3353649 2.061359 4.25282 6.775648 -4.386181 3.7207592 -8.04601 -3.5285025 0.21073367 0.01924929 -4.170508 4.9294906 5.3336973 8.604185 11.262301 2.6001348 -1.4140475 0.5395491 5.1391087 -14.251786 6.3319592 9.819067 -1.8982741 7.2711005 9.214968 -7.022915 -3.5412393 2.8194356 6.296288 -2.815242 3.9024549 1.3472332 10.570162 1.8979441 -5.359094 1.3605422 1.6245524 3.5930982 8.050988 -12.5575075 -4.530162 9.068376 -7.4965916 0.5734625 1.0195916 -1.1443412 -6.8481703 2.6919923 -3.6638 2.7267714 2.4746563 7.9892826 12.681089 -1.4348459 -8.728497 3.2426016 -3.4789927 -5.424722 7.631081 1.7833501 3.0708885 8.552785 -3.2807212 6.0931096 2.624652 6.967301 -0.9625543 1.8076041 -1.6703364 0.78330684 10.420557 3.322003 -8.731078 -7.9894037 -0.18171112 1.8623353 -3.520333 0.46655244 6.082793 3.0086432 -1.5639069 -0.67455435 4.1021295 6.348129 0.9725841 10.352643 -1.6218934 -0.15745251 1.2921677 3.7123818 2.6942735 4.6544247 5.0341578 2.4884818 -2.7358112 0.2907021 2.8102806 1.749602 2.4024045 -5.839734 0.15002 -2.215339 0.8068665 -0.8809971 -4.01581 0.9951261 5.301934 -8.789092 1.3804483 -2.8101363 -2.6040366 -3.232539 6.358717 -4.271584 -3.5708516 6.7049146 -4.628107 4.052225 -14.657527 2.9446843 -5.7855597 -0.92965466 -4.1472487 5.0439386 1.9285643 1.1447608 -2.3499312 -3.5590703 0.90216887 0.046371914 9.031552 -0.97673887 -5.1033926 -1.8479772 -2.0669389 -2.5772982 2.579939 -1.951501 1.6346543 4.646649 0.63659006 -1.1569194 -3.6956568 9.084399 6.2080946 -0.46533668 -0.66485345 2.0689554 3.2027419 -4.3135724 6.577032 -5.1559305 -7.380949 -4.3880816 2.066137 -4.4672465 -2.5816505 -3.4679933 4.008021 0.86266565 3.7667208 -4.888752 7.183249 -1.9417446 -4.49521 -3.1801102 -0.036099516 1.6762316 -0.53177565 10.852309 -1.97044 -1.2972939 7.137726 -4.261271 -5.424493 1.9090898 -3.2496996 -0.91626036 7.33532 4.812336 1.2500682 -2.612638 5.982774 6.937045 4.7221274 2.1485362 4.5360646 -0.33865663 3.8562825 -3.738222 3.9475698 0.5755247 1.8404185 3.2093282	(9Z,12Z)-octadecadien-1-ol is a long chain fatty alcohol that is octadecanol containing two double bonds located at positions 9 and 12 (the 9Z,12Z-geoisomer). It is a long-chain primary fatty alcohol and a fatty alcohol 18:2.
5497114	-5.946112 15.591388 4.571081 -9.644882 -13.146885 -29.411724 0.89871264 -3.0856802 7.561983 6.912624 9.047094 -8.030329 -10.0716305 0.8484135 1.5582193 4.686108 9.85971 -9.827135 -33.043564 19.646208 -11.310808 -34.37507 -18.411655 -9.813366 -7.735752 5.741443 11.914501 14.5382185 1.3684438 -15.502666 7.8401966 -15.582068 -0.78943217 17.160488 19.8527 10.256412 -9.47101 15.906698 -2.407076 4.861288 -16.116972 12.571455 7.7729306 -2.5723202 -8.200565 -0.10755558 -1.1109283 13.0707655 -13.375613 25.69471 17.269798 -2.7430685 11.969764 8.768507 14.624951 7.080667 1.9765693 26.370565 -3.2810547 -6.225935 15.016054 -14.086075 8.8723345 22.056932 -14.953723 -2.4806304 18.797768 5.416507 1.7383175 -8.501285 1.0776743 9.515641 -23.074772 -0.5694331 -0.38776582 -5.25281 -19.078089 14.644639 6.259165 9.151943 -21.106138 -14.725455 -6.8056765 9.964551 14.367919 -14.266594 10.8862 5.268694 21.377853 1.4931055 1.0551801 -3.2236836 -1.3289474 13.110491 -4.620592 14.151866 12.153003 0.62875086 -10.483765 -7.91076 18.458065 -5.2817845 -22.371218 -11.625861 10.866679 -0.8508377 -15.53283 6.3071136 -1.3607328 16.393324 -12.393289 -2.0049825 -2.7981856 -0.9730209 23.692436 -13.908316 -8.621656 14.052757 14.531018 11.667004 4.2141237 6.9059525 -16.527405 -5.622257 16.312475 -20.98907 20.811544 25.101955 -16.521307 13.053693 1.0451722 16.892149 -34.222584 23.781107 33.66187 -2.9126806 0.46720833 -2.7794585 41.393665 16.897377 -8.236198 -4.189888 0.23392448 13.229048 28.70078 -28.321196 -11.786877 23.727613 -10.445999 0.001250729 -1.5376611 11.349754 -23.020487 9.243742 12.248983 4.6587276 30.68378 18.28525 27.278988 -9.876722 -27.895136 -5.8287644 -16.591227 -3.4370394 1.3797848 -6.9630437 38.05808 9.939465 -21.880178 2.5544736 8.7827835 15.325616 15.672992 -4.4260006 -9.17478 1.2161542 37.091488 32.254936 -12.183136 -8.463869 -10.135352 -5.9515023 -21.004498 13.156002 6.123333 3.5918975 -1.9593233 -1.0642842 11.465759 3.421247 17.172823 12.876006 10.032297 -1.1355294 5.2160406 11.205693 17.275368 5.6994424 7.5225 0.45582697 -1.6394937 4.977832 10.371058 18.851273 8.672612 -2.8235748 8.095388 -4.137289 4.304505 9.565855 12.457628 -2.4461908 -7.681679 -1.09112 3.5317445 10.394327 -10.653366 -5.0408244 13.51052 -1.1801043 3.0476062 6.6283474 -8.76477 20.354965 -20.393328 -7.4160347 -11.136484 18.308914 -5.550875 15.482645 2.9737873 5.9216604 -2.7426467 -2.1420476 6.3099914 -3.2066586 7.460739 3.387147 -24.6047 -19.095928 1.796383 2.9123926 -3.885214 -4.497272 14.187609 -4.6570997 -3.5300932 -5.114844 -10.908745 -0.7370837 14.997825 5.9241896 -7.1337695 11.809697 3.4526427 4.403327 7.146131 -12.841219 -3.803898 5.8355107 -8.277871 -13.299603 3.7460198 0.2830297 2.2046826 -3.6581345 12.120718 6.0085063 19.687197 -12.926235 4.6752663 3.3277767 -6.347291 5.795052 22.473734 20.12874 -6.7949715 -8.272184 4.5254307 7.9930654 -7.585242 5.2039557 6.638562 4.8771567 16.399183 -12.156877 -11.808645 2.2802665 17.508524 2.5748732 19.86828 -22.232275 33.84585 -11.637811 -3.7249947 -35.28439 -6.877115 -7.961058 18.03316 12.575312	Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac is alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac in which the sialyl residue at the reducing end has alpha anomeric configuration. It has a role as an epitope.
5283156	4.300236 8.450972 0.91297406 -5.8939266 -2.1332955 -5.5688057 -5.9149027 2.926286 -9.151523 6.796999 10.259041 -6.557392 4.5646963 2.34288 1.8707504 -4.174144 5.1697063 5.3093424 -12.640519 3.074693 -2.22566 -3.5091212 0.0037246644 -9.597647 -5.6070037 5.09512 3.9583032 11.324536 -5.70485 -6.5700035 -0.49336255 -4.4288697 -3.2485838 5.324271 12.322355 7.70898 -0.34396598 7.809348 -0.6072803 5.3272414 1.4314718 -6.953695 -0.95478296 -0.7222692 -8.396727 3.512879 -0.6256851 1.7926899 -2.5416882 3.1350594 7.148927 5.724908 6.0353756 5.919883 1.3013649 -4.991196 -1.7676301 1.0076314 1.6705422 -5.1105766 0.6740815 -9.100688 -0.41096452 10.876933 2.7095 0.81637365 2.418826 -0.62136596 4.6511636 -8.230799 5.18914 -0.9482788 -5.5010977 1.5673717 -1.4909941 2.7187154 -4.1971073 7.654448 3.9017706 2.9656997 -4.3709083 0.5649764 2.5507598 10.183268 1.572181 -1.9596931 -2.1494083 -0.5297537 10.392012 -6.748165 2.9004622 3.064487 7.5362463 -2.0608573 -1.2951673 0.9138492 -0.95994586 0.30937266 0.75239104 3.38223 4.407906 0.73720235 -6.009134 -2.3732336 -5.99736 5.82893 -2.1144779 2.1332085 3.993038 6.1494064 -4.99707 0.62872636 -10.860472 -5.138836 -1.457363 0.840887 -6.874605 7.4812465 5.657702 9.700582 11.837364 0.80563706 2.5940692 1.5132829 7.5544424 -16.264032 8.33145 11.920795 -4.8454103 8.172347 9.78206 -5.6848145 -4.3281603 2.0368438 7.7971573 -5.553107 2.4314442 0.5065866 12.305994 3.2400928 -2.89084 0.8636642 2.7641404 5.2867885 8.549092 -14.921763 -4.3198137 8.192433 -7.371345 -1.0657662 -1.4943666 -2.665442 -10.134781 3.530234 -0.90461296 0.29126027 0.30752364 9.002226 13.48827 -2.4478798 -10.67765 6.5769153 -0.4198702 -5.2841682 8.374287 0.6908635 3.6347716 9.401485 -3.0017166 5.307017 -0.11174806 8.873035 -0.8010397 2.8672202 -2.2385108 2.9545953 12.212952 3.6963754 -6.700608 -6.2045608 1.6616473 1.6887689 -6.940425 -0.065024234 7.0613446 3.6705723 -4.705327 -2.0465071 4.0176206 6.827553 2.7968316 11.156951 1.0064108 -3.2659485 3.5954282 5.677117 6.5433664 3.6062534 6.1253123 1.9886951 0.17395034 2.061177 1.6384996 -0.28279662 2.7189798 -4.691156 1.091993 -5.033985 4.1155257 -2.2261882 -2.0040166 3.0904143 6.9333496 -8.572887 4.524226 -3.854348 -0.24154045 -6.3796835 6.5943456 -4.0811048 -3.2439399 8.885175 -5.1032276 4.594867 -14.927571 4.360044 -7.6366777 0.11996864 -4.154397 6.0090003 4.037934 1.8235583 -0.25301617 -4.4256253 3.0437534 -1.6999801 7.671483 -3.3919744 -7.180098 -7.205595 -3.604855 -1.8092982 1.9072871 -3.4731789 1.1306239 4.804866 -2.7036743 -0.54769725 -4.806112 9.897631 8.151923 1.3910131 -0.70724064 2.783234 3.0045838 -5.799203 9.726538 -2.3329296 -8.401613 -5.0892706 4.686301 -5.519284 -3.973064 -4.0895677 2.141141 3.3535073 7.9559426 -3.9255617 7.8647585 -2.7073774 -4.3539753 -2.330801 -0.0657295 2.1121225 -0.57880414 11.677722 -1.3891664 1.7656802 6.5866566 -4.813381 -7.7550144 6.0046296 -3.1270776 2.0433435 7.4929295 6.119622 0.6636585 -2.8751795 7.6519957 7.356863 5.791859 1.5369927 4.913967 -1.7732517 2.3842225 -1.8292562 2.0109565 1.8674308 2.6110177 2.1978621	12(R)-HETE is a HETE having a (12R)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds. It is a conjugate acid of a 12(R)-HETE(1-). It is an enantiomer of a 12(S)-HETE.
54710080	-1.340223 3.9363713 -2.1719704 -4.677341 -0.07374662 -8.549615 -4.1453886 3.5739157 -2.9999495 0.7814438 4.69517 -8.8675 3.2616174 7.1224756 3.046678 -1.2238373 1.7119406 0.9404298 -10.801843 3.9725177 -5.868821 -5.7814283 0.25413874 -7.7113137 -0.20541564 -2.0241084 0.5021958 9.507671 -4.394226 -4.211356 -0.2805894 -4.0369544 0.29014024 3.9805484 3.766625 4.9669514 0.3588249 2.246056 -1.4743695 1.9382493 -0.03192137 -0.73344076 -0.266489 -6.029874 -3.194243 -3.1769412 5.302583 -0.70497996 1.2157911 6.797772 7.0865836 1.0607401 3.0340931 4.4769025 -1.8461615 -1.5840563 -2.9020865 -4.4607797 -3.5210898 -1.9139045 -4.404198 -4.197938 1.2307055 4.545149 -1.9285557 2.6524355 1.8199701 2.568849 -1.8019532 4.3445587 0.7370262 2.340728 -3.611342 -0.46662635 -3.1732793 -2.6527739 -6.471202 7.0927644 6.6442194 8.796022 -0.2039773 -0.81577873 0.09212157 3.6996343 0.17079836 -3.072211 2.3866446 -2.2388952 10.163281 -2.9421525 -1.7953576 -3.509714 -1.7667898 0.4523123 0.22249734 4.0036077 0.043954298 1.8685672 -6.789584 0.61395067 -1.0317951 -4.1235332 -6.930433 -2.8303773 3.9499364 -0.29671076 -1.1873418 -2.3160176 -1.4409931 1.7766908 -3.1585948 -6.11713 -5.1094823 -1.157353 5.00183 -3.0312965 3.8196974 2.3341851 2.589124 8.371873 3.4354591 0.1237472 -5.6297293 -0.3325726 6.604718 -6.161205 7.6123805 7.099156 -0.4789967 1.4917874 9.359316 -0.7026551 -9.728817 2.9597027 7.968295 2.562687 -1.4453816 -2.9584813 6.458997 5.937113 -3.5931466 -1.6105415 -3.404295 5.019846 9.172871 -8.890278 -1.7532454 1.4134834 -6.666889 1.1345444 5.2199206 -2.9267185 -15.794614 3.661751 -1.2020631 -2.3368459 5.646637 1.8798724 1.5962104 -7.2576385 -2.6981816 1.5153025 -3.2445078 -5.9306707 5.345771 -4.748559 10.593718 5.423989 -3.8230147 -4.1977534 -2.0721712 4.315316 4.396941 -0.6555006 -0.33631933 -3.6128442 5.719472 3.7114594 -6.1448874 -3.876335 6.660954 -1.3859419 -6.2000885 -1.0856582 6.0300283 -1.5611898 -7.220127 4.7543154 -0.36928657 3.8929675 6.904787 3.7544065 -0.46260023 -2.2116077 -5.1249137 -2.0668612 5.0326586 -0.41291422 -1.0449485 -0.6024735 1.3651297 -9.022468 3.4616265 4.209267 -0.9468763 0.1535024 2.2061777 -2.0190704 6.846149 3.6666973 -0.11837271 4.663845 1.2132967 0.24270216 4.0741982 2.1436646 -2.024145 2.3963192 -0.23138122 -3.3482957 -0.094891585 -5.6905007 -6.235039 -0.79800755 -10.553364 0.6861255 2.8076828 -1.924611 0.09093493 -1.2177598 2.566082 7.200333 0.6193908 -3.0711384 0.56265026 -0.27524155 0.023184657 -0.15983255 0.45535436 -2.4229922 -1.1176819 -2.8620002 -2.1270485 -1.248889 2.1910233 -2.4786022 1.8286809 -0.6932411 -4.1022596 1.8429792 2.7058246 5.3024406 1.7172396 0.8241296 -4.5869374 -1.7601748 3.3151243 -4.725301 1.0601649 -3.024822 0.32836005 -4.0972276 -5.5944166 1.9592621 -3.5592012 1.597921 1.5825528 1.7851753 2.2573178 2.2711778 3.8056226 -3.6963677 -0.7422629 8.087143 8.359756 -3.0015194 4.6299987 4.7047033 1.575035 -2.6094892 -7.872591 -3.994766 -4.2964005 7.494209 5.91428 -3.4587853 1.6453135 -0.04204987 5.97536 0.45782286 3.9953701 2.501695 6.50759 -5.143878 -0.8641114 -6.9487305 1.8223622 -0.8912143 1.1315477 4.2280226	Aspyridone A is 2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a p-hydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp. It has a role as a fungal metabolite. It is a pyridone and a polyketide.
23682811	8.837372 5.960864 0.89574516 -6.002992 -10.892514 -9.4787445 -6.4264565 -1.1798012 -1.5763673 12.169399 17.073374 -7.952593 3.1559262 13.158234 5.1235824 -4.552197 17.974224 -1.7719473 -16.20659 6.614682 -4.1444807 -13.969213 -5.9430804 -5.5489984 -13.441625 1.2505741 5.5946417 23.196146 -3.9391942 -9.212706 -0.1544776 0.6282389 -0.66855323 10.183977 17.164263 5.1796327 2.1303902 3.069972 -2.4225674 3.3285487 -1.7495857 3.3969882 9.954787 -6.596455 -2.1484385 0.8269436 3.1862168 -3.0426428 -3.2524536 3.155801 11.402284 -3.2904444 5.644637 4.0555205 2.9966097 10.704088 -2.2473006 5.9942393 -0.9715152 -4.3647785 9.697774 -8.118607 -2.8204803 14.844736 -5.08969 -2.2056055 5.961277 5.8449883 5.6232314 -7.9005046 0.015304059 4.964915 -14.739423 -1.077174 1.2195805 -4.345462 -9.275919 11.978849 6.3883696 7.076818 -6.102618 -2.5426602 -1.511184 11.894687 4.028343 -6.76342 -1.4771503 -5.590623 12.848349 -3.6114213 3.3412871 -2.4279194 -0.124121115 5.3563523 -2.0641816 7.4176784 1.7877504 4.5790424 -5.240034 -1.901868 5.483983 -11.000925 -6.7232976 -1.4407672 3.203702 6.5994487 -9.17208 -7.1448627 0.23877145 11.0135355 -9.796437 1.8680475 -6.265163 -6.6476183 6.6801023 -5.4819145 -3.3882906 2.268875 7.198434 11.606373 7.676885 0.89035386 2.5139756 -2.6223977 10.011116 -17.359846 13.44859 8.417861 -5.721399 11.08425 2.3804288 -0.7788968 -13.939826 4.095766 10.473721 1.789033 2.8503752 3.2288992 15.971484 10.78138 -7.5997634 -1.079055 1.4413924 8.364412 7.3915005 -17.878815 -9.863287 7.4727616 -4.51562 -1.9625499 -7.2390103 -3.1436338 -13.105812 6.5079885 7.1488614 -3.1403635 1.5661734 7.0065255 11.634579 -7.126649 -9.008974 7.6680336 -3.508838 -7.224179 -7.4641013 0.68875766 12.11679 10.081733 -9.237989 -4.1412706 1.6444739 14.942433 -0.60624313 3.7329566 -4.1562867 -3.8382535 5.96666 11.373128 -3.3088365 0.32791644 1.0781169 0.6782386 -12.813334 0.5760903 3.557753 -1.3588163 -10.376245 2.2746394 1.3620483 2.769617 8.536646 8.697398 7.703185 -7.9741125 7.340282 6.6724095 12.938152 -5.0913477 4.3049655 4.425457 3.3485892 2.713413 5.1055336 8.637249 0.18753679 2.390139 5.7068043 -3.6509855 7.62054 2.0517144 0.8596171 2.1767209 -2.2009063 -6.6842833 6.5396023 1.3590933 -0.58112365 -4.4614363 3.5873842 4.304711 6.535657 -1.9350301 -7.1467805 1.6089654 -5.443166 -4.889135 -3.0024993 4.1724935 0.85651964 7.7607436 1.7212684 5.537579 2.837135 -4.1646667 2.0587566 -1.1731085 2.4572756 -4.6139383 -6.4223137 -14.216134 -4.5022416 1.2592593 -4.617091 -2.4560297 -3.2355669 2.6695354 -3.1219342 5.453391 -6.52093 -1.2783422 3.6259043 6.044909 -1.4654503 3.086408 -0.58660996 4.1017656 7.0324163 -4.0939946 1.2982806 -0.58928007 -6.0912356 -0.79616934 -7.6002297 -1.6042922 -5.756056 -0.07642776 7.5997596 1.2073822 8.372096 -3.8233736 -0.40199274 -4.343061 -0.52203625 12.644373 4.9349966 2.165586 -1.2865584 5.5261703 -1.0156248 -5.061476 -17.008919 2.9710274 -6.0561476 1.6051931 2.808159 -3.7219126 -10.065216 -0.6045578 12.910231 8.431712 9.830547 0.22968328 14.481502 -0.26981232 -6.892735 -14.741578 -0.30916286 1.1472249 6.3269677 6.904624	Sodium globostellatate D is an organic sodium salt that is the monosodium salt of globostellatic acid D. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate D(1-).
49791949	1.2084303 11.816332 5.644851 -1.7254745 -1.1525877 -21.008205 -2.180415 0.21165553 10.840581 6.36951 4.6372538 -4.667309 -10.884066 8.723043 4.499244 -3.2874758 4.9832196 -6.0656514 -27.331459 12.416953 -10.845206 -19.651619 -17.328575 -3.7380123 -13.937508 8.024693 1.6228142 8.701987 1.6061994 -7.5447345 2.989511 -5.592585 2.7194202 10.758591 23.215143 -1.4807186 -3.6857164 11.495182 0.025485665 -2.0070286 -15.164205 1.0674796 -1.2342652 -0.82133603 -4.0290546 -0.59103703 2.4650772 5.153363 -3.7643607 19.614628 12.766439 -6.522256 13.516407 -0.094803005 16.928621 1.4819487 -5.5174522 9.859589 -7.5190835 -1.6228658 6.9187984 -10.016124 1.7293731 12.838538 -5.23992 -0.47070476 4.597917 4.573009 1.5146517 -9.235924 -2.1499608 6.735049 -11.022315 3.339113 2.8412936 -4.386938 -16.687632 12.08667 -0.44176254 5.1233525 -9.396921 -7.3321643 -2.8554106 3.0692835 2.4586785 -5.458923 15.018596 1.9232244 10.254694 -0.76699704 0.8804894 -1.0784562 -1.3878925 0.06150098 -5.6827087 -0.35319299 10.199884 3.0310028 1.9697651 -6.472382 13.234881 -0.95122254 -15.5266905 -1.6457899 10.79744 3.0803666 0.6414143 0.8367863 1.8610932 4.638596 -7.7218614 3.14612 6.4053917 -0.33819944 21.97903 -9.656991 -5.1145234 1.7152098 15.170404 7.2827883 11.987281 3.5349662 -18.580387 -3.3630772 8.184708 -24.094442 19.31579 11.232377 -12.3350315 9.654233 1.2346458 6.9688387 -15.256808 17.030817 25.754051 3.4302657 10.411266 -4.1044946 17.689821 13.055815 -5.932853 -1.3332074 4.385724 6.9664783 20.739775 -8.4086275 -5.963653 19.10556 -14.779608 2.0570834 9.522461 7.728578 -15.520043 1.0582788 2.57756 5.9421268 22.996914 12.607936 17.427216 -5.4086857 -18.540516 2.4047399 -10.034707 -3.9878612 4.831759 -5.439895 29.804983 7.881012 -16.039598 -0.2102908 8.24716 12.364755 8.088907 -4.6212254 -5.400816 0.29322112 14.687395 13.893042 0.6132043 -3.3821516 -12.42141 2.848304 -11.842855 -0.37417576 1.0253667 -4.345589 4.641093 -7.648856 7.775094 0.09922873 6.906459 11.273595 1.0726187 7.050306 -1.5910226 7.3772807 5.0710635 0.3122132 2.7471385 3.4467263 -0.5169627 -0.8951072 8.953998 16.959312 7.176113 -0.60502845 -0.12898348 1.515289 3.1735249 11.900141 2.7770982 -3.7732975 -9.525023 -6.5381217 -6.995501 7.3602037 -0.5786372 3.9640584 9.15215 -5.921781 -1.5827963 -7.110777 -0.19825232 11.957923 -7.288843 -13.3305855 -10.580747 0.7135076 2.199316 6.744519 0.55516857 3.4087353 4.463532 6.017012 0.59505796 -3.2568545 13.144696 0.19845882 -11.745678 -5.573869 -1.5275741 -3.834212 -5.1236405 -3.2821512 11.945917 -0.56795263 -2.1824806 -4.720189 -4.704056 -4.4241624 5.231361 3.328788 -5.1541095 8.9453 9.382162 10.20903 0.59364897 -19.327757 -5.3912735 6.596554 -7.9760647 -2.1708827 5.101131 -2.32955 3.731667 -5.584316 6.300269 1.3856295 12.423223 -0.40559143 0.50216943 0.9720454 0.63497263 -1.1133649 21.70289 13.480518 2.7958739 -8.961191 2.957712 6.5241446 2.2467203 -7.263232 -3.040117 2.5702946 12.880839 -12.559628 -11.8726845 -4.9164667 12.544486 4.8282247 7.164721 -7.18063 21.742008 -5.4493456 1.7403526 -18.899662 -2.4853153 -4.378874 10.597481 5.337548	7''-O-phosphohygromycin B(1+) is conjugate acid of 7''-O-phosphohygromycin B arising from protonation of the three amino groups and deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate acid of a 7''-O-phosphohygromycin B.
5748558	-4.8183036 2.1170762 -1.3525314 -1.7880085 -0.5006618 -8.570457 -6.8719773 0.2782178 0.6794383 0.8997876 10.290803 -10.7193985 -0.12127651 16.449974 8.815511 -0.35871375 6.230574 -0.27289456 -14.417738 7.801194 -2.9628124 -5.1050906 2.0137274 -6.1140747 0.34040087 -1.4151607 -2.3576207 10.706087 -2.777362 -2.0955682 1.8868463 -0.6829465 5.5623436 5.0925956 1.3924665 5.136564 -0.5278203 2.8223937 2.1549926 -2.8360422 0.06701684 3.5511312 -2.989742 -9.229451 5.085204 -6.090508 8.957114 -6.792994 3.8422015 7.4885426 7.290091 -2.1567361 3.7320776 5.1095862 -0.8749608 2.7464888 -5.7808986 -4.965566 -4.723489 -2.6982725 -4.3939905 -3.1815336 -4.2097173 3.9096975 0.15506575 -3.1031942 1.6137254 1.7978761 -0.12792811 5.5582547 3.3944483 -2.6407847 -0.9028021 2.4859905 -3.0832784 -4.2262 -9.061717 13.548822 8.9613085 9.333274 -0.41962683 -6.1929054 -0.3972543 -0.13316497 2.250907 -1.2059913 -3.0426447 -4.6354322 12.912434 -4.5130625 -3.092205 -7.0390844 0.9816352 -0.35719132 4.38198 1.6830392 2.9940288 0.1942151 -2.6283493 0.1416634 -0.8505624 -9.246909 -8.158496 -3.0702775 4.7767143 3.7215686 0.70745075 -8.267615 3.1649 0.2169114 -5.6580615 -1.6890126 -5.002198 -0.63061434 8.56976 -3.5769904 1.1535027 -1.1367623 2.8979948 6.6278048 6.0271883 0.5604045 -4.5781612 -2.0043733 9.034456 -9.206486 7.081632 5.157071 -7.499081 2.7589943 3.401476 1.8701519 -9.40484 2.1197722 11.556792 6.5291615 -1.9309781 -3.2038627 3.7356625 9.701663 -5.036201 -2.7999642 -3.98926 4.905265 11.40321 -7.9052978 -1.5830057 0.39058268 -5.9597597 1.5665065 9.239994 -3.1534634 -16.128572 4.044155 -4.2101817 4.962578 6.993148 0.77044296 1.8434303 -9.185254 -5.382019 0.62410635 -2.3749747 -3.3746502 12.819797 -4.5617447 11.750114 7.213192 -3.2522314 -4.197601 2.483877 3.4181004 6.386617 -2.973989 2.681971 -1.425183 5.0476527 2.4608672 -5.363553 2.2996778 4.4430795 -1.5361798 -8.5141325 -4.315238 4.6965313 -3.406301 -7.1319594 4.783197 0.48345378 1.6315109 3.5752683 -2.6558678 2.0411642 0.06300059 -6.4431987 -0.825527 3.4015276 -3.793692 -1.0902929 -1.9055144 2.5321293 -7.1033006 3.0355046 3.725924 -0.10436554 0.061940916 -2.7567427 -1.1030285 4.8376083 3.0395603 -4.0074854 6.08059 0.086499006 -0.7087905 4.653904 1.5631343 -1.1787733 7.061902 -1.0340369 -3.7336037 3.6330016 -9.191534 -6.234491 -1.2351117 -6.2106967 -2.3674397 9.8210335 -3.2989142 2.0866454 -6.0747848 4.3112235 11.069 1.49861 -3.7107356 -4.1830835 0.18761429 -2.839817 0.6988026 -1.1593655 -2.6578476 0.5884247 -6.1497526 -4.484614 -0.80286384 1.8768041 -1.5761291 4.879661 -1.1707236 -3.1680481 1.4321635 -0.9367941 5.317017 6.9437003 0.058667965 -4.3665714 -1.0367439 1.8417977 -6.842799 2.3810153 -6.746979 -1.9326336 -6.7532086 -5.8208556 5.8997536 -7.2617207 0.2820277 -2.4009693 1.2519472 -0.11305853 5.85939 4.8077965 -4.9752545 0.36899257 10.924139 11.502659 -2.6261632 5.590124 5.785795 4.104938 -1.5349152 -11.530499 -7.5628886 -8.730087 7.9253693 7.2855215 -5.5349555 5.3595257 -0.12648837 8.016729 0.95412874 0.48926654 1.4044766 9.591512 -3.5769522 3.5489993 -4.639087 0.44309515 -2.0987887 2.633566 6.6311	Quercetin 7,3',4'-trimethyl ether is a trimethoxyflavone that is the 7,3',4'-trimethyl ether derivative of quercetin. It has been isolated from Euodia confusa. It has a role as a metabolite and a plant metabolite. It is a dihydroxyflavone, a member of flavonols, a trimethoxyflavone and a member of 3'-methoxyflavones. It derives from a quercetin.
876	-0.4852205 1.3801637 -0.49902126 -1.3737723 1.0093236 -3.4725115 -0.54801947 0.9016589 -1.8593887 1.3622497 1.2531596 -4.1594887 0.25792837 0.3981323 -0.30136624 -0.66104245 -0.3008878 -1.5353128 -4.4982195 2.4738724 -2.9909186 -2.6420386 -2.0858886 -4.022964 -1.0986329 2.636081 0.19673082 2.4464855 -1.9510849 -3.5553012 -0.7535732 -0.90494514 0.7680506 3.88989 2.4362986 1.6629823 -3.0196233 2.8790228 0.81885874 3.368519 -0.50893027 -0.5711209 0.027068958 1.1478146 -3.5339715 0.042898178 0.15511936 0.6108213 -0.9933642 1.9382135 1.5726373 -0.12138486 0.45031816 1.8717091 2.4217718 -0.5387195 0.96597934 0.5174981 -0.15251468 -1.7158906 -1.6456106 -3.36551 2.7152183 5.0174937 -2.4088461 1.2093251 0.49135303 1.4462366 -1.6317737 0.82755727 0.87884426 1.713981 -2.7185233 -0.122088835 -1.386308 -0.50528646 -1.5473999 -0.24804382 -0.39690858 1.215961 -3.1426985 -0.11272141 -0.5664052 2.7310529 1.2998725 -1.9681537 -0.9787359 1.3301703 1.4565133 0.1849631 -0.92791927 1.3461272 0.26476002 2.0325985 -0.5259829 0.14756009 -0.4429822 -1.1534336 -0.31179237 1.0211444 0.98602 2.0635557 -0.15128118 -0.36441675 -1.0314265 -0.61003494 -0.17157991 1.1795588 -0.71258944 2.078165 -1.0601089 -1.1559567 -3.0630012 -0.20135033 -1.0179895 -1.6708887 1.2726648 1.3995472 2.2505145 2.470679 0.18899667 1.6481205 -1.9127456 -0.56990516 0.56756604 -1.6740917 3.872458 2.3945928 -1.2666688 -0.08737085 3.3364787 0.5495575 -1.6704105 2.8024356 1.5233402 -0.2519629 -1.0714241 0.91236717 4.8390994 0.39380407 -0.63889986 0.17580622 0.7203586 2.8824277 4.669846 -2.845756 -1.7055931 2.877286 -2.3070295 1.1584357 0.11724973 -0.21693823 -2.3750567 1.2483084 -0.388232 0.25476006 1.4703795 2.294142 2.7079344 -1.3084731 -3.6979806 0.70410895 -0.78710103 -2.62531 0.48702213 -2.039616 3.5571558 2.943773 -1.6116157 0.4703131 -0.762962 1.6119853 0.3183064 0.51336026 0.07711374 -1.189311 5.696 2.5437365 -3.2615747 -4.5301023 2.241763 -1.4308805 -2.0805695 -0.071663834 3.168859 2.2620225 -2.1318693 -1.77916 2.2020872 1.883369 3.0509803 2.4918785 0.80696803 -2.6708908 -1.4005264 1.1398139 -0.25971556 0.785792 1.779537 -1.6354702 -2.644284 -1.2479211 0.5660635 1.3725123 -0.8688158 -0.7984621 1.4751915 0.033109426 2.0638967 0.61503226 -0.49287438 0.66617644 0.16073537 -0.3258251 2.2122805 1.3257328 -2.7030897 0.17560956 2.3295777 -0.31520995 -1.2873961 1.5825639 -1.672102 1.8872919 -5.8276825 0.3699835 -1.9514328 0.30974975 -2.3661773 2.0544744 0.7989469 2.4221451 -2.7397232 -1.7352856 0.5157354 0.9208015 1.9174079 -0.28777808 0.08977893 -0.4449113 0.87703985 0.7013187 1.251829 -0.39948404 0.0037231073 -1.856756 1.0186923 -1.8018321 -1.9371179 0.3557869 2.4188921 0.5566982 -0.9537019 1.3199543 -0.7757576 0.24602935 3.1108775 -3.5501034 -0.23613033 0.2558443 0.80067277 -2.1748018 -2.0861151 -1.7451928 1.5238682 0.87132907 3.716679 0.2685453 3.495821 -0.9152892 -1.2192811 -0.74848735 2.6465182 2.779672 2.8332825 -0.19135816 -0.3530069 -0.8441536 -0.3602708 -2.4458919 -2.269062 -1.5385904 -0.44838366 1.0220091 2.8836303 -0.28098214 0.83908105 0.6282019 1.8939888 0.2717415 4.9049883 -0.3375926 1.8734462 -1.70933 -0.6304612 -2.8913128 0.25803334 0.6987901 2.0424118 0.66243756	Methionine is a sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid and a sulfur-containing amino acid. It derives from a butyric acid. It is a conjugate base of a methioninium. It is a conjugate acid of a methioninate. It is a tautomer of a methionine zwitterion.
46224564	7.3757057 6.435187 0.68724024 -4.2356353 -2.1605487 -4.6248465 -3.0456252 6.1358237 2.125443 8.726567 11.2039385 -5.501229 -0.93440145 9.312148 4.2876163 -4.122453 8.394885 -0.18533385 -10.448541 2.7704895 -6.7920737 -12.7953205 -9.55098 -2.090835 -9.652043 2.6357632 -0.18895566 14.771227 -3.9345975 -8.563162 -0.982124 0.61616105 -1.555218 4.864394 12.561883 2.025624 1.4503455 6.8216887 -5.574762 -1.2281601 -5.700249 1.8211054 8.872225 -6.9573345 -5.692889 1.2757375 4.479735 -2.3216217 -2.0230622 0.69292676 11.515735 -6.8147845 8.303019 2.6616187 6.2566314 2.968088 -1.0713136 2.094491 -5.482619 -3.0893936 8.279495 -6.7519865 -0.49639314 12.015442 -1.957272 -0.7366712 3.2585387 0.457314 6.0980954 -3.3704875 -2.0815618 3.5223355 -12.055264 0.756177 1.7640939 -1.882608 -5.722225 7.408437 3.7676005 1.9961479 -4.647311 -3.4191394 -1.8050185 3.1441638 0.7389715 -2.8986988 6.6815996 -2.1471167 11.503353 -2.7339838 0.5258223 0.8180518 1.9242069 0.6015579 -3.76698 5.561838 6.475036 0.85495263 0.7137648 -1.4551121 5.4150686 -5.0268726 -7.064349 -1.722967 -1.7755029 2.718481 -3.8993113 -8.714313 2.1059568 10.139943 -10.195679 1.8838971 -2.8558617 -0.42655125 7.3823776 -1.5923289 -1.6286796 -4.248788 6.6177316 8.59281 8.903265 1.7040192 -5.8837194 1.6783166 7.0552483 -15.104988 11.774499 6.150351 -0.6347098 10.87003 4.2193575 0.6908829 -11.511112 4.945535 11.169211 3.3842542 6.601986 2.105273 13.396457 8.845297 -3.7824802 0.01299043 -2.3175519 5.7299833 5.933219 -14.108258 -3.137272 9.979171 -8.817205 1.5180122 -1.4044018 0.01373446 -12.378924 0.71033674 4.3264165 -0.34018818 6.7335057 10.880726 10.8251705 -5.3573446 -6.2270684 4.503686 -8.202473 -5.4523892 -3.9432142 -2.8828726 7.6993985 4.686905 -9.678764 -1.1047919 6.0524006 10.052239 -0.12371284 -0.4693569 -4.9536657 -5.192429 4.830043 6.5335984 2.3740528 -1.6219386 -3.3902152 3.7378979 -7.318444 -2.6351852 4.4083295 -0.45105097 -4.3021936 2.5840213 1.0569069 1.1877868 5.3607283 11.302242 4.20205 -3.788045 -0.055578306 -0.8022209 6.9180856 -2.7154322 -2.2509704 3.2088127 -2.7283936 -2.063034 7.961312 11.457916 2.5797431 4.5058 3.3746262 -0.07607405 4.995449 7.6585 -1.5608839 -0.51154584 -4.3906655 -6.0464253 0.3453591 -1.2296833 1.5293195 0.24859993 6.7791786 2.6368868 2.2489429 -1.5969129 -5.5654726 1.5847477 -3.2428575 -6.783829 -2.2527514 1.0764319 0.74281293 3.1842859 -2.4743237 3.4949136 1.622676 -5.8269143 2.751768 0.5929157 6.6839504 -4.4625854 -1.9393995 -8.968246 -0.78527975 2.3228116 -2.9140923 -3.4125845 0.37234908 0.29456607 -0.19255054 4.760157 -1.2829251 -2.6087098 1.9920905 1.3688992 1.0014324 -0.056117132 0.6920454 5.514938 4.0128384 -6.766875 0.3311333 -1.7342666 -4.8476925 -0.98810744 -3.6065269 -2.381782 0.95390785 -2.4681542 1.576425 -0.86162245 4.9480376 -3.8527324 -0.44340003 1.2854627 3.2602453 2.9530873 7.2411613 1.7964351 -1.524057 -3.8038633 -0.18977913 -0.98765236 -5.68586 -2.485668 -6.5340548 -0.65914726 2.9314008 -6.213675 -5.340118 -2.5088046 7.450484 3.899691 7.8485293 1.6983794 9.451149 1.747842 -1.4788756 -9.795487 -2.3210552 2.4590547 3.388014 7.2369313	Tuberculosinyl diphosphate(3-) is a organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of tuberculosinyl diphosphate. It is a conjugate base of a tuberculosinyl diphosphate.
7097402	0.20293123 6.4550705 -1.6393248 -4.027117 1.5532693 -5.5483375 -6.716608 4.0101485 -2.9527476 3.2492018 5.179998 -5.283325 0.05855511 5.5508847 2.4822528 -3.7013295 0.14620082 1.1519513 -7.2524066 2.9899664 -4.5441957 -1.5829451 -1.2569019 -5.959324 -1.3501264 -0.91231114 -0.83086157 4.035575 -0.5206636 -4.481482 -1.2109252 -1.0556347 1.5959799 3.0618658 1.0309598 3.3806188 2.4579484 2.0727313 1.9735332 0.2610243 -2.0177612 3.507191 1.2651293 -1.6531615 -2.6767433 -1.1368582 6.4339576 -2.5456662 -1.3962412 1.9996476 7.0691667 0.16630235 2.245842 3.8557432 -0.9666438 -1.7807392 -1.8848941 -4.7192616 -5.063148 0.76558644 -0.547976 0.15442261 -0.55455935 0.79793483 -1.8496679 1.1298903 -1.3330289 0.9258679 -1.1678982 2.3808239 -0.100547805 1.5367026 -3.2651358 -0.9913329 -2.7367926 0.7408207 -4.435715 4.0960846 4.320228 4.8125253 1.5865973 -4.409878 2.3856113 0.19797327 -3.5487657 0.2524744 -0.09239956 0.014478564 3.963994 -1.8435291 -2.2940445 -5.805956 -0.7047456 1.1716315 0.6695275 1.0564388 -0.038858928 -1.0840527 -5.3088503 0.1725946 -2.9961705 -3.7837234 -4.1113815 -1.8566172 2.7549207 -0.16661748 0.3000889 -3.5590515 0.85382533 2.383966 -1.7596819 -3.6083598 -5.0272236 -2.7302556 7.197201 -3.0526333 4.7010913 1.835875 2.3850403 4.4044776 3.1906931 -2.670062 -6.5315003 -2.5377 7.5453243 -3.6709201 6.938648 4.350039 0.8747565 0.17123209 4.1733427 1.1238343 -7.88349 2.1380672 5.672829 3.6237707 -1.1352819 -4.878536 1.7940767 4.5352087 -1.2664696 -2.00454 -1.294773 4.842761 7.5357194 -3.2620757 -1.2847707 2.320597 -5.391774 1.0662115 7.039247 -2.720081 -10.565288 0.25563812 -1.180938 -1.3300769 2.645687 -0.13176106 0.68827635 -7.1718807 0.0848449 -1.1094745 -4.804942 -2.044463 4.1991134 -5.199721 8.641453 2.978365 -2.4931524 -1.401947 -0.42860043 -3.945656 6.688181 -0.69173944 4.227941 -2.8200715 2.7122853 -0.8066719 -1.4702976 0.55313176 6.5843897 -0.47597677 -2.3729577 -1.164553 3.7397587 -0.9812076 -6.7213545 3.132516 -1.9742512 -0.5114211 8.616608 -2.4870157 -2.3738666 -2.7121046 -5.6037035 -2.6469631 0.70396614 -0.8237778 -0.964526 -2.2914088 0.94892496 -6.915207 0.4696257 3.8259408 -0.08021434 1.3266131 1.4739809 -2.064001 7.920828 3.3991065 -1.852702 6.8893585 3.1156085 5.624809 5.468083 3.1456234 -2.6382942 2.4012241 -1.2723258 -3.0166059 2.7772248 -9.972931 -6.21927 -2.7079031 -8.125974 0.41136885 6.699094 -3.8292534 1.2814534 -3.4959223 0.3498634 7.9623823 0.73796576 -3.1307232 -1.9253385 0.7612176 -0.52481866 -0.5579355 2.7700589 -0.18218783 1.9101058 -5.7135525 -3.2047305 -0.12467334 -0.64546454 -2.8151083 3.4684024 1.7336736 -3.0596156 2.225174 2.6031394 4.3556585 4.3709936 -1.2012236 -3.831473 1.0173782 2.631698 -4.024264 1.1947722 -7.0420218 -1.5710055 -1.7027321 -6.53773 4.1069207 -5.8177147 -0.073651195 -4.1565437 0.85118127 1.138906 4.064962 2.3488379 0.50177133 3.0154686 7.24751 9.344049 -4.81447 5.4149923 2.3898673 -1.0373918 -1.2051682 -3.306458 -6.72926 -2.256464 5.1203475 1.536607 -1.505279 4.6474233 -2.2118979 1.545632 -2.8603547 1.9418286 1.4908652 4.339009 -2.9998467 0.79605883 -3.1081147 0.6381816 1.4354489 -0.86137646 2.8186684	Phenazine-1-carboxylate is a monocarboxylic acid anion that is the conjugate base of phenazine-1-carboxylic acid; major species at pH 7.3. It is a conjugate base of a phenazine-1-carboxylic acid.
57339275	1.536787 2.1064231 -1.4936104 -0.11716948 -2.3186464 -2.1009254 0.114319086 -0.3022672 -0.89063156 1.6836189 0.61735404 -0.6888936 1.1982623 -0.7583282 -0.42000622 -1.7466867 -0.13804612 0.2334427 -1.401231 2.1809952 -1.8508414 -1.2003319 -2.305283 -1.2716913 -1.8026755 1.1579062 -0.9735522 -0.038284197 -0.03932441 -2.1711876 -1.0124089 -0.34924135 1.1295474 3.4370582 3.0243382 -0.21254566 -1.5002079 -0.006154567 1.2495999 1.1124704 -1.6922424 0.32541987 1.4192595 0.7852425 -1.0405145 1.1051182 1.3907323 -0.91950494 -1.6529664 -0.8935757 1.8968842 -0.7811051 1.3583623 1.4150563 0.59771436 1.5414383 0.7850665 -0.7571197 -1.6579932 -0.8581749 0.81070197 -0.017861694 -0.32130444 1.5020547 -2.304765 1.1348898 0.68678313 1.6135979 -0.86314523 -0.6658869 0.5804142 3.4937966 -3.6212978 -3.673814 -1.1991595 -1.9258442 -2.9678485 0.79786897 1.709402 2.0259528 -0.37838477 -2.8352723 -0.6906529 2.4099407 0.9915228 -0.25399798 0.3109912 1.0771549 1.6451286 -0.41418934 -1.4352667 -0.9566864 -1.9284889 1.4024479 -2.4677143 2.0829828 0.8451077 -1.634819 -1.0610459 -0.83723587 3.1683602 -4.314298 -1.9231472 -0.8356124 1.3785585 -0.91318727 0.35521752 -1.5320268 -0.6973418 1.7865642 -0.78866994 -0.115999386 -1.348855 -0.6914706 3.0005884 -0.49014485 1.6276706 -0.98466814 1.2152898 1.7139804 1.4108744 -2.542523 -2.1028857 -0.14640768 1.7828462 -3.0136952 4.236698 1.6087688 0.14882964 1.1783338 1.6173265 -0.6543353 -3.4579926 1.7104656 3.7559834 0.037386343 1.7976828 -0.13340601 2.6109712 0.8487922 -0.31557378 0.27206886 1.009583 1.7229606 2.9905343 -0.35904902 -1.6382337 3.6317244 -1.3168644 0.90547115 0.6223734 0.21553692 -1.8329604 -0.99407184 -0.7523857 -0.6253658 3.1726308 0.5152654 0.4017537 -2.490837 -0.94149923 -0.3091934 -2.8618174 0.17281201 0.052355587 -3.618675 4.6907234 2.2992651 -0.23396058 0.060201496 -1.5639654 0.13125618 1.8601422 0.0779197 1.2358271 -0.9596128 1.368444 2.1042223 0.7982465 -0.31140137 0.7598259 -0.3469137 -1.3785222 -1.649147 0.7948177 -1.4368464 -1.4779919 0.7212583 1.2352028 0.07217698 5.05238 2.3374765 1.138323 0.1749446 -2.0654633 0.7826398 1.8112884 0.028006002 0.2465697 -1.3518491 0.339132 -1.5773072 2.2431026 1.9160136 -0.086028084 0.23163214 1.0792481 -0.94296724 0.15632874 1.6461608 0.5935467 1.9547209 1.3708193 1.4990101 3.5676467 1.5858791 -1.0655862 0.2595534 -0.14441344 0.9978422 3.0371945 -3.6587667 -0.5601784 0.22054034 -3.3553922 -1.8612036 0.21044384 -2.1738367 -1.4010917 -0.29150385 -0.025983512 2.2761052 0.32960764 -0.24653554 1.4221826 0.8770403 0.4519351 -0.034854453 0.8589089 0.21537119 2.3067293 -2.9015245 -1.7078166 0.2435376 -1.5597847 -1.6387192 1.3379467 0.82859 -1.0371351 0.27818152 2.4694562 1.5761188 0.14021839 2.3131433 0.42261633 2.4772885 2.1552625 -2.9512398 0.7676007 -2.5307865 -1.1000879 -0.71097076 -1.9211574 0.42337888 -1.2732795 -1.1578009 0.83650917 1.5050838 3.2357373 1.4571586 -1.5317163 2.323838 1.9915785 2.287936 1.9875075 -2.243912 2.2192702 0.29108965 -2.2083607 -1.3546902 -0.55043983 -1.9364154 -1.3546418 0.41629937 1.4456357 -2.5306582 -0.47086862 1.2741232 0.60834116 -0.7862063 3.7326927 -2.1509984 1.5982565 -1.0982556 -0.061727136 -2.9440053 -0.53765893 0.17964454 1.5563891 -0.7046435	2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion is an amino acid zwitterion obtained from 2-amino-Delta(2)-thiazoline-4-carboxylic acid by the transfer of a proton from the carboxy group to the thiazoline nitrogen. The major species at pH 7.3. It is a tautomer of a 2-amino-Delta(2)-thiazoline-4-carboxylic acid.
442152	0.18294974 4.803325 -3.8372607 -0.9510267 -0.22215131 -8.074658 -6.236233 2.2261286 -1.8253205 4.19728 6.694161 -7.1918797 -0.055965513 10.725417 6.489552 -2.1377342 6.3551273 1.5348107 -9.838635 3.477233 -3.7752404 -8.187927 -1.9415915 -2.8765886 0.79586434 1.8863475 -1.2030618 9.910679 -1.2824322 -4.808889 0.22989173 -2.2948403 3.9548824 4.626669 1.7404522 2.622304 0.99931747 2.3198688 -2.111072 -4.2867303 -1.8040695 4.026237 5.2898107 -8.226523 1.0770361 -5.5092444 6.9248743 -4.439984 0.66304976 4.669755 6.560095 -2.1315296 6.047774 3.7803855 -2.0777295 4.2538714 -6.458708 -3.6519141 -3.181518 -0.73059255 2.561898 -1.8806963 -4.9630294 2.505544 -1.3847275 -2.634387 2.9383795 4.270783 -1.7282223 2.4257927 -0.14502108 0.08653149 -1.3536378 0.30781823 1.5623769 -4.4418054 -4.985217 9.649378 7.9733615 6.17184 3.157744 -3.6328554 0.54747546 1.3679204 1.0842452 -3.327223 0.055509117 -6.238219 9.129609 -4.1942925 0.9080766 -6.0607157 -1.633148 -1.2605743 1.2269076 3.1213799 0.7231832 1.8123503 -6.380494 -2.0517716 -2.4621868 -10.009123 -6.8894057 -1.7516912 7.4291916 4.223082 -1.100968 -6.74703 1.6365367 2.033115 -5.3275914 -1.921696 -2.845735 -2.0207326 8.63963 -3.9609737 2.6199932 -2.5650058 3.2062519 7.938789 3.8060918 -0.18459123 -3.8749287 -0.8654592 10.995285 -9.599839 7.0139966 5.2017813 -3.2793312 4.9412436 3.451314 1.1061451 -7.957259 0.6538536 10.710079 6.505267 -0.97767305 -1.8547632 1.2607924 8.921507 -2.681372 -1.213888 -0.5294765 5.361705 8.191098 -6.377488 -3.4826963 -0.22530633 -6.857775 0.010607995 6.5793276 -5.8529143 -13.221248 2.4604278 -2.4225073 -1.349592 4.8118515 0.029964656 -0.40929168 -8.540298 -1.321612 0.8689658 -1.7945763 -4.393729 5.0567827 -0.6840768 10.387064 4.9168243 -6.1457486 -6.8791165 -0.7701161 4.187341 5.5286326 -1.6528523 1.1451991 -3.6203487 2.233247 1.4563003 -3.7895784 5.031466 3.954693 0.4457217 -10.419452 -4.857078 3.8800359 -0.24333665 -9.154005 4.108517 0.20079301 1.4171562 4.922132 -1.9107772 0.2394678 -0.1977618 -4.437296 -2.8762512 7.704766 -1.300328 -0.96464133 0.63664645 2.4835775 -9.7831335 1.8930452 4.885653 1.3520628 1.9086517 0.06419846 -4.192872 5.0706167 1.2760983 -2.2165222 7.2161536 1.1804545 -4.4252443 5.277904 1.140939 -0.5006034 2.7573936 -2.1163917 -3.3587935 5.300601 -10.925317 -6.4704943 -3.3083003 -4.8018684 -2.4709737 5.8323617 -2.545834 3.3177264 -1.8595142 5.4705253 9.522005 5.784882 -3.7497182 -2.6956544 -0.6356425 -1.9144762 0.7541148 -1.1324106 -7.3179774 -0.76978385 -6.552684 -8.243452 1.7389863 -1.8043774 -3.67391 3.281398 0.96843976 -5.177108 -1.9340328 2.7024186 8.48773 2.5896642 0.44522217 -3.3808157 1.0855467 5.719471 -3.947931 -0.022479959 -7.033686 -2.6288328 -4.0585933 -6.1135235 3.9627202 -9.151675 -1.631287 -0.37899745 -0.49638665 1.032346 3.6108282 3.9238646 -3.856266 -0.8541367 10.652087 9.869987 -3.5732863 4.351159 7.2984867 0.4432098 -1.3805326 -12.239014 -6.5353484 -4.7390885 9.641614 5.089121 -4.9348254 -1.4269984 0.5857174 10.081284 2.77637 0.57420117 0.93053776 9.7336235 -1.0589955 0.6318359 -7.0699024 5.15687 -3.013598 1.2930669 6.828843	Abyssinone I is a monohydroxyflavanone that is (2S)-2',2'-dimethyl-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one carrying a hydroxy substituent at position 7. It has a role as a plant metabolite and an apoptosis inhibitor. It is a monohydroxyflavanone and a member of phenols. It derives from a hydride of a 2H-chromene.
70678645	-5.3344893 14.546727 8.039492 -0.8853612 1.2560074 -39.920868 4.5794177 -1.6012654 24.516842 8.400622 -1.739331 -10.167885 -20.384407 15.413698 10.852689 -5.207538 11.260931 -17.280893 -48.714195 22.699526 -11.707264 -29.758696 -21.915592 -9.351327 -18.498583 4.9328837 4.082788 12.102087 3.637408 -11.351168 4.893601 -3.2662838 5.8465056 17.439133 35.009228 -0.9071446 -10.508713 20.149874 4.059155 -0.21124879 -22.76811 7.3585105 -4.4571133 2.021927 -5.5522504 0.03520176 -2.2272198 14.04831 -1.5835894 42.277855 13.805701 -6.368788 20.20112 1.691073 30.585878 1.0281909 -8.521886 19.482866 -7.8433394 -3.821638 8.242627 -14.739691 1.3593353 11.208979 -11.848759 -0.87306523 8.213923 9.032503 -2.0975308 -16.008163 1.099823 9.145694 -19.705399 9.290122 0.73651886 -13.669915 -33.70253 22.98588 -1.9150183 4.9057074 -18.183014 -13.954119 -10.389178 5.699127 10.6988325 -3.9951794 18.333378 4.746471 15.172166 -7.182173 -2.3993838 -1.0501058 -1.3467835 5.653942 -3.2872355 -10.343695 16.459194 6.693393 1.0043099 -7.6600165 19.248892 -2.2032297 -27.156761 -0.5944371 19.459665 9.145457 -1.8105254 3.3622425 3.1841815 8.849041 -14.692596 13.132306 9.111618 -4.5240483 29.288282 -19.472 -8.621102 10.078964 20.785458 15.804026 19.018911 7.017945 -23.112888 -7.3502474 12.418971 -39.378326 31.982603 15.367269 -25.627356 15.618831 -0.6836538 7.6860776 -24.050688 32.588345 42.720634 9.576386 10.81726 -7.156973 29.576042 27.515524 -17.271254 -0.086577326 7.866578 7.914545 43.47015 -13.425339 -16.015038 31.786879 -25.720564 4.6449203 18.195255 8.517503 -18.85377 7.6544523 -0.6337261 11.755805 36.86339 19.503866 38.703785 -9.066722 -35.948757 2.7241127 -16.682158 -0.6446829 11.546509 -4.813023 56.343834 14.989062 -21.306536 -0.7708083 16.13817 22.81836 15.74293 -4.6926155 -6.6088676 1.7284926 24.163881 24.179302 -5.7664614 -3.234307 -22.357153 4.674974 -19.72887 -0.050568856 1.7242067 -8.362627 6.603662 -16.5009 6.900008 -2.3069572 12.662404 10.800838 4.732924 14.0117 2.0189073 14.62404 3.2475893 1.7387332 4.18029 4.6489377 2.9441864 -2.47274 11.188233 27.018116 11.0307665 -1.7059597 -5.6896324 1.5854905 -0.8093615 16.373669 4.248923 -5.2100015 -15.945288 -8.286148 -11.015184 16.438677 -3.5033937 1.0981836 9.118418 -12.938911 -5.006375 -3.2913413 -0.15260983 19.009678 -7.8788757 -20.037916 -19.433668 5.6265564 10.114735 8.927106 0.6908959 5.186993 6.356199 3.8432271 -5.5357633 2.2923172 22.154694 -1.7025106 -27.737175 -12.434487 -7.472112 -3.3159006 -1.780654 -4.083485 17.204895 5.590655 3.332724 -14.256274 -4.9001575 -5.073197 6.834285 6.518761 -13.70684 12.010669 14.021449 17.213692 -0.10337679 -29.516893 -13.221558 8.518753 -15.510543 -12.188066 5.189348 -2.1000266 3.9491887 -8.15564 14.316544 10.46313 19.726835 -3.4298427 2.2835474 0.67310226 1.7724327 1.4183637 30.670378 28.174494 -2.8859713 -13.588753 14.273719 12.90476 1.3131695 -6.6680593 4.2055163 0.7844348 19.563894 -17.801968 -12.423868 -8.933018 24.672401 7.284226 8.295133 -11.562254 34.55385 -3.1202748 8.53969 -29.114933 -4.661058 -8.136744 16.144218 7.26787	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp in which the configuration at the anomeric carbon of the glucose residue is beta. It has a role as an epitope.
10448	-0.29088926 0.9932543 1.5677309 -0.80563784 1.373806 -1.508864 -1.0705111 -0.23521751 -1.4665164 2.1875274 1.1242957 -2.1018379 -0.23718877 1.111158 0.83726406 -0.30423227 0.59699816 -1.1198479 -2.701907 1.3071399 -1.92998 -1.2824854 -1.6446475 -3.5759587 -0.8020522 2.4069223 0.20578027 3.2701883 -1.3126411 -2.4379907 -0.53306574 -1.0400674 -0.5608132 2.6466584 2.6178417 0.7528665 -2.9017508 3.1972911 -0.010932177 1.5540829 -0.1757013 -1.6991581 0.8345163 1.4907693 -1.9651959 -0.17081302 0.7999514 0.5584947 0.46218485 1.9242378 0.7617451 -0.42548582 1.4509809 1.1820704 1.4359365 -1.3929651 0.97249645 0.5587228 -0.2548861 -1.3959495 -1.441226 -2.3829005 1.1949023 3.52595 -0.23009527 -0.7342728 -0.6569312 0.18717812 -1.3522922 -0.40688366 0.014922008 0.28409845 -1.3426867 0.45949605 -0.5329939 -0.592718 -0.83269525 0.53554994 -0.4085786 -0.93741924 -1.5091263 0.5297439 -0.68198097 1.5619853 0.48507234 -0.2611062 -0.33876586 0.344514 1.6251565 -0.5015616 -0.50798 1.7258432 1.1768267 0.54815316 -0.09005637 -0.7981118 -0.5657763 -0.17120709 1.0828938 1.3230011 0.3049781 1.8407444 -0.13682386 0.7651061 -1.0715517 0.51614153 0.75721204 1.5576518 0.467443 2.489922 -1.2656337 0.02543275 -2.1000319 -0.9231591 -0.43229604 -1.6224978 -0.17147672 0.7422586 1.2656786 2.0496955 1.2573022 2.0230312 -1.0682195 -0.07913649 0.7077159 -2.0877664 2.7975643 0.919215 -0.7517553 1.2506148 1.8847039 -0.59540457 -1.3795164 2.4631445 0.59658986 0.23076954 0.10862725 0.6809147 3.3336256 1.5436987 -1.707465 0.36364776 0.4554063 2.0123854 3.1989741 -1.6022363 -1.3087132 2.7629864 -2.346917 1.2204762 0.26222596 0.20620038 -1.310364 0.92970335 -1.09421 -0.047575265 0.15356308 2.0675735 3.5815876 -1.1962979 -3.4149191 0.4175681 -1.2663889 -2.0754814 1.2438847 0.15249065 1.6881336 2.6517847 -1.5208966 1.5134602 0.3255177 1.42039 -0.21738799 0.39637357 -0.21342282 -0.78049207 3.2928894 2.0244079 -2.2586348 -2.834006 0.37542704 -0.5178042 -0.6134381 0.16120474 1.5490029 0.7831033 -0.8426813 -1.0544515 0.9811908 1.2736005 1.6286455 1.9904133 -0.43187356 -0.21662286 -0.6241301 1.1529217 -0.38154036 0.5661186 1.7288482 -0.27254134 -1.0368073 -1.2287179 0.9815935 2.135454 -0.7241281 -0.92589307 0.05343321 -0.122256026 0.44312415 -0.02133725 -1.1992793 0.19825923 0.5552346 -1.3593256 0.9789691 0.73559606 -2.0976574 0.4213221 1.3511674 -0.92238134 -0.8099555 1.0511228 -0.78276557 1.5926105 -4.0185566 0.04040825 -0.61777794 0.30515078 -0.6138143 0.61523736 0.6877372 0.66407174 -1.4950774 -0.75303805 -0.27156624 0.38085783 1.7867877 0.21096613 -0.25256374 0.47494304 0.6775045 0.116705865 1.5319512 -1.0126513 0.84556407 0.077229604 1.9022956 -1.2746878 -1.1997582 0.7945634 1.6464974 -0.3123867 -0.08558789 0.4550205 0.7380472 -1.0281498 1.9113187 -2.836052 -1.8220258 -0.64884204 0.8956872 -1.4533621 -2.2336242 -1.8460481 1.3644737 0.6086898 2.67321 -0.5301494 3.0610342 -0.17525142 -0.6029824 -0.9727607 1.8079934 1.7696714 2.1150932 1.4173002 -0.022358298 -1.3832886 0.6902394 -1.8253261 -0.9739051 -1.035823 -1.1030693 0.1298497 2.391822 0.24314636 0.38887304 0.19817819 1.7881614 1.4507898 2.6124558 0.92531043 1.4117192 -0.7603138 0.6384906 -2.031157 0.10022409 0.51252353 1.4868404 0.42013294	3-methylthiopropanol is an alkyl sulfide that is propan-1-ol substituted by a methylsulfanyl group at position 3. It is a volatile compound found in wines and produced during fermentation. It has a role as a Saccharomyces cerevisiae metabolite. It is an aliphatic sulfide and a methyl sulfide. It derives from a propan-1-ol.
442835	-6.507515 0.7840638 -2.0611734 -0.25820488 0.6635622 -7.720396 -8.592799 -1.4923708 -0.82777864 2.3052528 9.7196665 -12.197873 -0.60310185 16.231834 6.5662603 0.9731312 5.0413947 1.9876902 -13.797232 7.81474 -2.187653 -6.221009 -3.8050227 -7.0636916 -2.973333 1.0677445 -4.3876925 14.325155 -0.29876322 -2.0249035 6.754648 -6.033157 5.680891 4.575049 2.2490377 4.3110037 -1.1571466 3.5440688 -1.2132701 -3.9509633 -4.3847117 3.6605787 -0.0733946 -6.041866 3.7039535 -11.397715 9.2212925 -7.323489 2.9676251 7.330524 7.0833616 -5.4838843 6.561235 5.8585553 0.50779414 1.8626347 -5.856144 -1.5872447 -5.1285996 -1.8929607 -3.89708 -4.203437 -6.613503 9.262049 2.6133792 -6.0479274 4.2359653 0.7412321 3.3423378 1.2094427 -0.25625575 -1.7647821 -0.4105339 1.7344121 0.1397552 -2.6799757 -10.027224 16.277637 8.5019865 6.083611 -0.56506264 -5.064406 2.2593937 1.2264708 1.5890092 -1.843064 0.34691224 -7.1825495 16.073751 -5.8667173 -2.9528475 -3.5557044 1.0827521 -3.0863233 -1.3484493 2.693777 1.547027 1.9763782 -1.2258031 -2.6778615 0.80498046 -9.214519 -10.143347 -6.0914364 7.4176702 6.323644 1.4819193 -9.623781 3.7693307 6.3609686 -4.2759438 -3.0836647 -7.3733373 -1.3881658 11.176616 -4.1396117 0.62408537 0.6119426 5.10014 4.70016 5.31495 1.5162876 -4.8740635 -0.09627861 11.093365 -15.213896 9.702715 8.817368 -5.16774 4.0777397 3.4432645 1.2562928 -10.307298 3.5480874 12.242446 7.4702916 3.0986598 -1.3825173 5.761337 8.112264 -4.14191 -1.252115 -1.8961011 4.6311574 8.503165 -7.897347 -0.5132142 0.7299875 -8.903483 1.0430523 6.02765 -2.1796863 -15.363385 1.8588164 -2.2022302 3.579059 9.592647 -1.2756077 4.967686 -8.587801 -9.190552 0.56254774 -4.0446205 -4.176957 10.097312 -4.347892 12.094774 7.7482524 -4.2185464 -5.175318 3.0974486 4.2981215 7.3729315 -2.1539512 0.73144853 -3.7055078 4.527887 6.0532126 -7.4601374 2.8376849 2.3153405 1.1484119 -9.011326 -4.42669 6.987444 -2.7713358 -3.7985084 3.9410567 2.2124698 2.213467 3.864037 -4.323806 2.135674 0.30993107 -4.0436907 0.44142997 3.7603729 -1.6379987 1.7873367 -0.18978961 1.5952771 -4.7774777 3.3330898 5.4177537 2.3989942 -0.49035606 -2.0717244 -1.6478572 1.1950003 3.5379584 -0.76287216 2.4581923 3.044574 -5.1257553 5.0985537 3.5215626 -0.7057825 2.983376 -3.3739119 -2.0435095 7.9693656 -10.683954 -9.257025 -0.48563552 -7.4367547 -4.0663514 7.6498747 -2.604719 -1.1122264 -5.871643 3.7618272 7.6423206 2.4848936 -2.450227 -0.8895495 2.274532 -1.890816 2.4882467 -3.0543377 -0.95198 -0.48185888 -7.9263515 -6.17133 0.930742 2.8870683 -3.5639582 5.0832467 0.44657633 -5.8468714 -0.30437115 3.3717356 7.3726864 5.8972826 1.7736596 -6.144587 -0.44329113 3.6625998 -7.781104 -1.4771227 -7.1396737 -3.2415888 -8.150134 -5.3480964 4.3507705 -9.078444 -0.7358229 -4.7381353 1.5805882 1.5401229 6.1512475 0.93133336 -7.285889 0.9932551 8.28791 14.048017 -5.3463907 3.7895098 5.5623217 0.21050477 -1.3100742 -15.214731 -7.117843 -10.799602 10.449122 9.245754 -6.1230326 3.4417648 -1.6496933 9.429922 -1.0889914 1.0810168 -0.618994 12.091447 -3.6671011 3.9911697 -7.751591 -0.006620951 -4.2932816 0.60784626 9.8079605	Dihydroanhydropodorhizol is a member of the class of butan-4-olides carrying 3,4,5-trimethoxybenzyl and (1,3-benzodioxol-5-yl)methyl substituents at positions 3 and 4 respectively. It has a role as a plant metabolite. It is a lignan, a butan-4-olide, a member of methoxybenzenes and a member of benzodioxoles.
129397	1.1584796 3.2276323 -1.4843446 -2.2149115 -0.52608395 -0.9612987 -2.4200997 2.1949706 -1.4456301 2.4134808 3.101822 -3.4038475 -0.39528215 1.6586022 -1.175003 -1.5576186 3.0477548 0.4938041 -2.480306 2.2472746 -2.9001834 -0.9542122 -4.6997013 -4.324048 -0.9332035 0.88938594 1.918941 4.8370423 -1.8832481 -2.8756185 0.32427454 -1.3345784 0.032435454 3.4896665 2.4955192 1.5055373 0.41120818 2.8309178 -0.3696648 1.6999847 -2.0389595 -0.781623 1.8461285 -0.39600328 -2.9172163 0.1135613 1.1255502 -0.8415877 -1.0503212 1.2430089 2.90263 0.2704351 1.1133592 1.6757678 0.124023154 -0.42845595 0.9131112 0.04626491 -0.8316795 -1.4975984 1.3574983 -1.1957421 0.3439093 2.4171546 -0.64166594 1.10834 1.000896 0.6057503 0.16586237 0.96875364 0.467277 0.007140711 -1.568022 -0.11568138 0.57032144 -1.8591998 -0.7754946 3.5051868 3.5943382 2.4643981 -3.8977523 -3.3617468 -1.2853771 4.1879926 2.4348383 -2.813649 0.654524 0.015423581 6.957588 -3.68771 -0.32137203 0.94806963 -0.38595203 2.0180888 -2.7166607 2.0510087 -0.5264276 -1.3258787 -0.5396425 1.908958 0.77430296 -1.5503101 -3.5284188 -0.10226865 -0.35813004 0.9491353 -1.2455488 -1.4284208 -1.207057 4.9026885 -2.677493 -0.08051353 -2.0292335 -0.2509824 3.747935 -2.128357 -0.8001078 1.3594993 1.7936405 4.3543963 0.66439253 0.7149116 -2.6026707 -0.0051288307 2.2867534 -4.5587063 5.505698 3.66365 0.7023154 5.0461464 3.7926419 -0.03012073 -5.770698 4.149141 4.488328 -0.095574565 1.758898 1.7559521 5.575594 3.3390315 -0.9195268 -0.7919918 0.8607362 3.906704 2.6304564 -3.4350922 -3.1638763 5.5905266 -2.4089324 0.19031864 0.37246448 -0.63411194 -2.2237089 1.1372772 -1.0905563 -1.3497676 3.0615618 2.329649 4.3667603 -1.5055956 -4.236672 -0.32108435 -5.965426 -3.021227 0.5925578 -3.451612 4.450976 2.9449296 -3.243747 0.21347854 -0.5460379 1.2432026 1.9832597 -0.06620763 -0.43211824 -1.1023568 2.0528538 4.1061854 -4.1681786 -1.7277384 2.3247795 0.41100338 -2.5269074 1.3997705 2.4193497 0.6268298 -0.25344324 1.5563161 -0.34213457 1.9346765 3.5293336 2.5410123 2.1912806 -0.845771 -1.9833248 1.0285923 1.0171347 0.4182797 1.0125648 1.0720108 0.21847296 -2.1445186 0.94894385 2.9005277 0.4462006 1.0689619 2.1287365 -0.5382655 0.043587886 2.5024636 0.4212315 -0.34462672 1.5123252 -0.6366131 2.4343393 0.39418185 -1.407891 -2.8641918 -0.84825164 1.4088322 2.3904698 0.42328516 -2.8433645 -0.20015714 -3.5063148 -0.64012897 -0.4446964 0.05124283 -1.6522971 0.7284092 -1.567148 -0.506737 -0.972403 -1.3453512 1.0864929 1.9292054 1.5358543 0.38269055 -0.29506826 -0.8535221 0.27887306 -2.2832286 -2.274192 -0.6246301 -0.8920326 -1.0722328 2.9735394 0.50542635 -2.3229985 1.0476363 5.0236874 1.5919822 2.5349534 0.26558602 -2.59553 0.089417666 3.0571167 -3.14808 -0.18319096 -2.8120801 -0.57069683 -2.1374764 -2.431569 0.102760136 -1.6968212 -0.8849802 0.19526437 0.4587784 4.0760484 -0.016586311 -0.5688489 -0.57582223 1.0301589 3.791931 3.50776 -1.1684488 -2.2731256 -1.7711047 -1.7530035 -2.0220985 -5.197031 -0.7541645 -1.7769741 -0.20666327 2.9810634 -1.9732836 -0.5532685 0.030251592 2.352099 0.6942129 3.0754333 -0.9295465 4.0872245 -0.5733224 0.8972111 -5.116242 1.5215476 -0.25956634 0.798819 2.3044033	N-(3-acetamidopropyl)pyrrolidin-2-one is a member of the class of pyrrolidin-2-ones in which the amide hydrogen of pyrrolidin-2-one has been replaced by a 3-acetamidopropyl group. It has a role as a human urinary metabolite. It is a member of acetamides and a member of pyrrolidin-2-ones.
84290	0.6552906 2.1361828 0.24417526 -4.1868906 0.9826276 -2.8738914 -1.0773052 3.588819 -3.0649416 1.8698862 2.3207757 -4.093145 1.2660705 -3.0582347 -0.9157179 -3.3976786 0.44165316 1.2603279 -4.9425817 1.2908263 -3.3969681 -3.9613574 -0.5175998 -6.869829 -0.75527567 3.4432924 2.2370174 3.0786371 -3.2790036 -4.872364 -0.44544896 -2.9007041 0.40145892 4.5421844 2.1159153 3.902909 -1.2437913 7.109159 0.04841128 5.648127 -2.5971916 -2.538653 0.06399132 -1.0120671 -5.841026 0.39547107 -0.68647003 1.3237296 -0.7324346 3.6824698 3.488445 2.1007912 2.7374492 3.9545896 2.4159815 -2.2895026 1.9991376 -0.5895617 0.21917674 -2.1895108 -0.10004759 -4.3249545 2.4207184 5.1385098 0.9816859 0.7974883 0.8415676 -0.35568124 1.5932637 0.012285918 0.78592265 0.6623347 -3.580223 2.170277 -1.3834932 -0.9101777 -1.4165998 1.3429139 0.5526251 1.1121231 -3.5615811 -3.0957332 -1.0431051 4.056943 1.975836 -1.310592 -0.16489255 2.0757923 4.7275467 -2.2454495 0.6488781 3.1353714 1.87138 1.995073 0.7788531 0.03609781 1.3409685 -1.0738689 1.2804289 1.9610028 2.1010082 1.7462568 -3.1049685 -1.0205436 -3.0768683 1.5672877 -0.70639277 -0.26380676 0.42929307 4.5387154 -3.0515618 1.3873637 -4.057513 -0.7994089 0.3521134 -0.93883145 0.32464218 2.8047564 1.1658587 4.4432073 4.315974 0.76770854 -2.825016 -1.0120659 1.6058964 -5.5672464 4.147856 4.802613 0.21058998 3.428545 5.5908337 -1.7190052 -2.6511319 2.931469 3.8443177 -0.9919643 1.034406 1.09162 8.840012 0.7204415 -2.177034 -0.23042905 0.28534046 3.595368 5.4002833 -7.718875 -2.5045133 4.732903 -3.8560677 1.2797468 1.7461114 -0.6626528 -3.6177135 1.620107 -2.0464423 0.83440435 4.7803154 4.7995296 7.0075502 -1.4144166 -7.111809 0.69377095 -3.146786 -3.596644 3.2056346 -2.0021944 4.600943 4.2172885 -4.0666814 2.5393026 1.133166 3.6770155 0.84412897 1.3598104 -0.81776553 -0.42931753 7.050455 4.223643 -5.888193 -6.110694 2.4498372 -0.37306142 -3.2581544 2.2861624 4.3958383 2.6300251 -2.0256927 0.43981022 1.5914865 4.145692 2.8083925 5.5598707 -0.4804536 -0.8399563 -1.2079124 0.46976796 2.0707383 3.688582 2.3389146 -0.36566436 -4.0770063 -0.91354394 1.5485077 3.3405635 -1.3466799 -3.0027452 1.4362955 1.4057481 0.8530655 1.9609592 -1.08562 0.41941452 2.2409809 -3.934042 2.4172673 -0.09572118 -5.2016716 -2.152004 3.5943162 -0.8535453 -1.213186 4.297776 -3.595104 3.3187106 -7.424319 1.2931039 -1.6168433 2.244228 -4.0398507 2.1845365 -0.28861734 0.5491084 -4.3732266 -3.2279918 0.76080173 1.3561018 4.742742 0.23974562 -1.9798669 0.5276957 0.7848797 -0.46967286 0.55259013 -0.15549114 1.5706768 -1.0027215 1.4573005 -1.1146426 -2.805459 2.462067 5.041982 0.14047645 -1.2637362 0.79045343 -0.47758847 -1.5637515 4.604782 -2.6257184 -2.1971004 -3.0374928 1.338237 -4.509363 -1.1251665 -1.5573008 1.5671886 0.38432604 1.0405862 -1.7251198 4.2116113 -2.2985928 -2.3863592 -0.7465677 2.9492767 2.7052896 1.487979 2.529269 -2.756691 -1.4217353 1.2676041 -1.5017011 -3.6735322 0.5826396 0.38443717 -0.9591378 4.3654885 0.95454663 0.9735125 -0.15620364 3.7337987 0.7146417 6.5746355 -0.66849625 4.0592823 -0.325853 0.5799459 -5.3398676 2.4058576 0.122501366 3.5398967 3.3067455	N-octanoylglycine is an N-acylglycine that has octanoyl as the acyl group. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from an octanoic acid and a glycine. It is a conjugate acid of a N-octanoylglycinate.
5321949	1.3582429 7.4303536 0.08487156 -6.452472 -0.8843042 -7.194054 -3.9164326 4.833413 -5.5342937 2.8708715 4.916578 -9.058656 0.12825826 0.8675158 -0.13034874 -3.0829394 0.053123526 2.1841545 -11.282476 2.4988053 -6.3340364 -5.5215335 -1.0814348 -10.74316 -3.948156 6.572546 2.8950214 8.063564 -5.8082066 -6.5762177 0.55181414 -4.594266 -1.2841425 6.940366 7.605948 6.529591 -2.9182067 9.18061 -3.8675365 6.122141 -2.5050528 -5.716485 -0.44695902 -1.2078599 -9.567901 0.9563051 -1.8739831 3.2698295 -1.8198693 6.6341443 6.171473 3.4605618 4.8250566 5.414551 3.8882437 -3.8417404 2.0966299 0.9944569 0.37513593 -4.33676 -0.7737535 -10.700629 3.3903444 10.218618 2.559218 0.24297279 1.9509032 -0.83279175 1.3913224 -2.4851713 2.400795 1.7969311 -5.3846517 3.7140963 -2.9553733 1.2881738 -3.3286371 4.9284334 1.7341099 2.2472508 -6.287028 -2.3544264 1.7686634 6.2459965 2.180575 -3.7410214 1.8972943 2.4513931 10.269921 -3.8683321 1.6033763 1.9375031 3.9244652 -0.72888684 1.7402188 2.4978342 -0.40507886 -0.04936537 0.63752854 4.053906 5.2176824 2.391807 -5.6569557 -3.8819482 -4.1727123 3.089308 -2.8952475 4.275335 1.7000043 6.5868897 -5.3707023 0.7019174 -8.256061 -2.4457576 0.95328915 -1.711536 -3.681948 4.9160285 5.1039524 8.976743 8.735255 4.0441008 -5.573958 0.83174276 3.4064047 -10.243321 7.154111 10.481419 -3.3293622 3.5593505 9.325367 -2.8663547 -4.0875826 2.0427473 6.891289 -4.39309 1.5345516 1.5768962 13.2164135 -1.0245302 -4.357224 0.88837844 1.4544035 6.318225 9.069422 -13.119068 -3.769568 6.774071 -5.6843305 1.5079285 1.1850393 -1.7313471 -9.1273985 3.8743083 -2.4518266 1.4135523 4.599662 9.338519 11.660755 -1.2858742 -8.445211 3.5027943 -2.4194236 -6.458627 5.452364 0.6748997 7.1020846 5.0927124 -3.0130417 5.585997 0.9122621 9.984734 -0.7307646 -0.3587106 -3.6153455 0.4270178 12.55779 6.606052 -8.653135 -11.666925 0.5698287 0.06559728 -8.02937 2.2257226 7.064142 4.1533365 -2.7690687 -0.9042441 5.8388605 7.969325 3.849104 10.565943 -1.474686 -2.7170997 1.1001569 2.9512668 2.9747243 4.6045566 3.9039755 -0.38477895 -2.9421282 0.9643028 2.625442 2.4314213 3.2268584 -4.8003497 0.0032292493 -1.5862335 3.216629 0.26067892 0.2974813 0.1594101 3.782623 -6.3896556 0.8498038 0.09106386 -4.7257905 -2.5583649 7.050756 -3.9652047 -2.7379127 4.254894 -2.7728336 5.0528717 -14.242214 1.7102585 -5.834886 2.6386464 -5.701615 7.4080453 0.7279108 1.5231564 -3.169018 -3.647157 3.5241377 -2.9735 7.6986823 -0.47850978 -6.0693865 -2.6877744 -1.853956 -2.4562624 2.6027153 -3.27255 5.792805 2.6865687 -1.5698848 -2.956735 -4.7505713 5.3666415 6.9255776 0.8500233 -0.88538116 4.9861245 1.1625761 -4.041889 6.997113 -3.4178376 -6.0798593 -2.0597045 3.4490786 -4.8346353 -1.7949353 -3.4082966 3.78921 2.6927662 4.4694705 -3.9667208 6.8302164 -4.036352 -1.7277796 -2.8310695 -0.92295486 1.3304262 3.6668499 9.773598 -2.5851455 -1.9062148 4.9808564 -2.718507 -5.346321 1.8930578 -0.105845645 1.0739583 8.840617 2.668323 -1.3590066 -0.3880914 7.3342724 4.488949 6.5533805 1.2425331 7.0856843 -4.232359 0.14229108 -7.211419 1.8646625 0.13023362 3.906739 3.4999225	Tianshic acid is an olefinic fatty acid that is (9E)-octadec-9-enoic acid substituted by hydroxy groups at positions 8, 11 and 12. It has been isolated from Allium fistulosum and Ophiopogon japonicus. It has a role as a plant metabolite and an antifungal agent. It is an olefinic fatty acid and a hydroxy monounsaturated fatty acid.
52923798	7.6984406 12.1647835 4.8607607 -13.325351 7.0504003 -10.159426 -7.3205543 9.456082 -13.122802 9.700761 19.754372 -15.788749 5.228667 0.7590581 -0.5519841 -9.619767 -0.9512274 12.807154 -24.455399 1.0761526 -9.042913 -7.998053 -0.054680437 -23.47612 -10.580548 15.727735 -0.45388255 23.0423 -12.809707 -13.738722 0.89399934 -11.012833 -5.533053 10.795858 20.57113 14.327945 -7.4130507 31.07565 -3.7379756 12.234713 -4.3071356 -19.411354 -5.1389656 -7.119396 -22.596453 3.0332303 0.21635365 3.2698128 -2.1003215 9.105111 18.8494 6.4975624 15.475245 8.739411 11.864839 -17.19337 1.0378455 -2.4516284 -1.9296975 -10.100317 -1.7694957 -22.806263 3.1530447 27.030228 11.373797 3.1559038 1.098949 -5.1097245 10.994643 -10.486141 1.2457421 -2.4428236 -10.827753 12.148676 -2.6867814 6.117852 -7.8139176 15.035891 5.480252 6.202623 -12.243756 -1.3724304 1.7156504 15.292369 2.6802633 -0.906535 8.021654 6.6347847 27.951456 -13.607265 2.4369783 11.173306 16.13409 -5.9644456 -4.0622993 -0.7523855 6.5560675 -0.80836385 12.714909 15.381935 12.56441 9.629054 -9.274707 -1.5783052 -22.117775 10.353728 4.080367 -2.2733412 10.456886 23.101252 -13.655876 7.668735 -22.51303 -4.9394608 5.7870126 6.2675314 -8.713213 9.08856 13.548367 19.139181 29.399616 4.420189 -11.414544 0.55201423 12.588996 -42.428394 22.042105 28.515343 -0.20763639 20.264885 24.353256 -17.61164 -10.343946 9.975455 16.813332 -3.6288447 10.853027 4.7962346 29.1665 3.8073156 -13.240527 2.9754226 2.1861598 8.992669 25.573671 -32.79985 -7.235498 27.09045 -19.74976 1.3355068 6.7585874 0.2617082 -19.738686 4.5434885 -11.174189 9.747953 8.157872 24.252394 33.98928 -3.8290975 -20.946987 9.414124 -13.029398 -15.19919 20.74179 0.7235708 9.958306 22.4122 -10.731016 16.859655 12.3052435 21.430664 -1.7175574 3.6826649 -4.0788374 -0.7571412 33.584682 8.688169 -21.582476 -23.871037 1.7449687 5.7933526 -10.482596 -3.4654224 15.8171015 8.96147 -7.095366 1.8274996 9.901546 16.582575 7.244129 29.703026 -3.6067076 -3.1653845 0.68259233 4.04587 4.1179953 13.365665 9.690359 5.1283836 -13.82057 -1.3170625 6.9122386 4.972475 8.98226 -11.638993 1.0770359 -3.4466994 2.8360407 2.0644853 -11.769104 -1.8934458 10.162552 -19.616983 -1.2980473 -1.8849568 -8.180852 -2.5915449 20.968601 -7.569737 -8.065994 15.3519335 -12.442837 7.852177 -37.902107 3.0414298 -14.045157 -2.3394783 -9.806176 13.195748 6.5853143 7.345543 -9.1688595 -12.799068 5.301848 1.2570125 26.054531 -2.2595687 -13.546235 -2.145791 -1.867893 -3.735595 7.8684993 -8.00515 7.0000825 8.0574 2.3577113 -2.74275 -6.5573125 19.653416 11.65651 2.0358286 0.857416 2.4143634 4.8901196 -6.32312 13.756699 -15.361559 -15.46749 -10.865483 7.7933865 -11.2350235 -2.6266727 -11.805884 16.857279 0.06076529 4.7476172 -12.962375 16.550434 -7.2038045 -12.050607 -5.7897277 5.513105 3.2663174 4.2065644 27.515383 -6.3484426 -10.009047 16.567183 -9.592238 -8.170952 -1.2884004 -10.819525 -2.4397705 18.524376 10.867928 6.25068 -7.1700277 12.366674 11.204695 16.304224 7.107137 13.160409 -3.5473397 13.121937 -13.147996 4.705185 4.7210627 6.776333 10.833983	1-octadecyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-38:3 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-38:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid.
9570092	-0.32598263 -1.1195837 -1.4005651 0.65816104 -2.7798414 1.3838947 0.6526154 -0.5627539 -2.2204049 2.7030902 2.3671963 -1.1094358 1.9401871 1.7818426 1.8278031 -0.51210403 3.2955215 -1.2688794 -4.0765805 1.7075963 -1.8728453 -0.38549173 -0.19535527 -3.0095367 -2.5022418 -0.2136183 0.25759417 3.754906 -1.5271788 -2.7013342 -1.5274166 0.8331926 1.1096239 4.041529 2.5064278 1.1033645 -0.27010667 0.104435354 1.401523 0.59297234 0.22913356 -0.058802024 -0.65493387 0.54783773 -0.99754107 -0.3779537 3.1792202 -2.0630476 -0.62673986 1.1988659 1.4351104 -0.3619282 1.6971347 0.730228 2.4732702 2.0219579 -0.89962244 -0.6705685 -0.024530172 -0.80915356 0.98546594 -2.1401877 1.1697494 3.7098505 -1.3528328 0.1410748 0.6347677 0.43884844 -0.90175694 -0.07849685 -0.06132172 1.7536606 -2.6922977 0.8818791 0.06356775 0.1269322 -3.1015692 -0.016281396 1.021675 0.75682646 -1.0670054 1.0122203 0.20971785 3.4488745 0.12308264 -1.4234484 -0.093810365 -0.994064 2.2370121 -0.77885026 -0.78917134 -0.48932064 0.9790496 1.3174652 0.17066824 0.9235375 1.0346434 -0.3497621 1.3462751 0.9493533 0.7843107 0.5505917 1.019929 0.15788877 0.85947645 -0.10850158 -0.48210913 1.5458609 0.29820406 2.9822025 -2.2438543 -0.39150208 -3.2187262 -1.8472391 -2.5344427 -0.30564982 -0.36168146 0.009558901 0.9390609 1.5478512 -0.81802475 -0.05591458 1.347474 -0.6413895 -0.10537344 -2.114706 2.3858294 2.067026 -0.28835356 2.980549 1.5883199 -2.092846 -1.9392053 1.4600873 -0.9430478 -1.1234994 -0.32900998 -0.019667432 1.976379 1.1484106 -2.513263 0.07498308 0.9931623 1.8581393 4.243107 -2.5481336 -2.3773954 2.3307366 -2.465013 0.72306025 -0.29054362 -1.6776134 -2.4623032 1.9603105 -0.6023375 -0.68765724 -1.8789451 1.3250362 1.5016226 -1.7598264 -0.9455706 1.1379051 -1.2347616 -0.36922306 0.1221878 -0.28986683 2.836964 3.5134058 -0.918164 -0.35737976 0.43031582 1.9012277 -0.3653216 0.80793965 1.0122963 -0.67343175 3.0226383 1.6969485 -0.89620113 -0.41149175 2.1287415 -1.2086746 -0.13916326 -0.22605672 0.6189689 0.47667974 -2.5693343 -0.15339768 0.13884741 0.5794246 1.9943814 1.447174 1.1365801 -1.6270714 1.3000422 1.7959883 -0.15021293 -1.7090716 2.277437 -0.025987983 0.42633545 -1.4507219 1.305001 0.48502523 -1.6184791 0.25967062 -1.2730814 -1.9179258 1.0313133 -0.54734355 0.07386479 2.2479148 1.0323753 0.54570246 2.665697 2.0537407 -0.88588 2.1079264 0.5704562 1.6273131 1.0314077 -1.4940549 0.67393184 -0.36549202 -3.9995441 0.72155476 0.5460057 -1.5306891 0.19871485 0.2966732 1.5840646 2.218498 0.47856057 -0.27284583 -0.08787363 0.07049643 -1.0397243 0.46179956 0.6069316 -1.1090465 1.3019407 -1.4502311 1.2898973 -0.72429335 -1.0997573 0.6927429 2.356582 -1.2995855 -1.6425264 0.9171239 0.15692066 2.0559788 2.7279272 1.640271 -0.58018196 0.57350916 0.95422983 -2.3130164 -0.7265339 -0.27942398 0.09241499 0.89682096 -3.6298125 -2.1739097 -1.124347 0.11155319 2.0399199 0.17885146 2.9164968 0.91665566 -1.239465 -1.606384 1.5292106 2.838411 1.3203368 -2.8364072 -0.29106593 2.1459153 0.5238644 -1.9683796 -2.8777564 -0.9881885 -3.416609 1.4170017 2.5710876 -0.43237445 -0.7564336 0.18053982 1.5629774 2.4792 2.29412 -0.24261977 2.4404414 -1.8430554 0.87202865 -1.4475495 0.3317358 3.0810711 0.8904791 -1.3075451	2-methyl-2-(methylsulfanyl)propanal oxime is the oxime resulting from the formal condensation of 2-methyl-2-(methylsulfanyl)propanal with hydroxylamine. Addition of the oxime group to methyl isocyanate forms the final step in the synthesis of the systemic insecticide aldicarb. It is an aliphatic aldoxime and a methyl sulfide.
6424189	-5.5348225 5.3766837 0.8840474 -3.2919288 -0.55137855 -8.924793 -7.669339 -1.6483136 -3.8362522 0.9286543 9.261431 -8.0466795 1.1199889 10.567341 5.3322244 0.46289685 0.9519143 0.22151095 -13.398078 7.9316816 -4.0886345 -2.650151 1.7725378 -6.8506784 -1.8083829 -0.52508414 -1.6479381 9.269827 -1.1906664 -3.0289798 2.7600513 -3.684916 2.493795 3.8446355 0.8805207 5.0427 0.11534678 3.2183907 -0.8225502 -1.2898368 -2.7037442 3.2896075 -1.2667356 -5.7807546 0.9746257 -6.5210934 6.742338 -4.077809 0.7521634 5.9357324 7.4141517 -0.67719257 2.8875759 2.0000348 -1.0444036 0.29591247 -2.1546338 -1.438342 -5.114836 -2.0813003 -3.761193 -2.3369641 -1.2981377 5.958995 0.42059988 -2.3921878 1.8812802 -0.7724516 -0.34353083 2.7236757 0.43492702 3.1765013 -0.6389122 2.6459832 -2.7915907 -1.2596045 -6.686341 10.006215 5.722334 7.740847 -0.55651414 -4.59741 0.13815564 -0.530562 0.8703704 -3.609219 0.31577906 -2.8468733 12.609722 -1.0401651 -2.6161413 -7.67885 1.0261948 1.2506624 3.5998764 4.4749527 1.1262498 1.0216688 -4.5674977 -0.5547376 0.8871301 -4.9229918 -6.601939 -5.2189054 2.7067912 2.261687 -0.88279283 -4.781059 2.4099607 1.3102087 -3.337447 -5.8038354 -5.9280186 -1.7115338 7.691306 -3.1844854 0.76427805 1.6423277 0.85031426 2.9683306 3.3879452 0.77214485 -6.1189065 -0.86622584 7.992782 -9.08642 5.756173 7.4073567 -4.0785522 0.7164454 3.5160103 1.550302 -8.826275 1.9488462 7.9215593 3.750171 -2.8905535 -3.991138 4.26178 3.881819 -5.1653805 -0.32766584 -1.106738 3.367031 12.287163 -9.410177 -0.8973145 1.3310101 -4.472245 3.3413622 7.759562 -3.1886318 -13.844625 3.759145 -0.78103817 4.34949 6.0773883 0.93936634 3.3669095 -7.618512 -4.567869 -1.0269787 -3.099225 -2.8020961 7.6980467 -2.3837347 11.514941 5.2081556 -2.8173387 -2.0257823 1.4722706 1.5449235 5.393028 -2.1873949 2.7613347 -2.364043 7.2885346 3.6174116 -7.7526937 -2.1669314 4.412679 -1.0611262 -6.8822355 -1.0767211 5.2916937 -0.8408953 -5.1456246 3.004028 1.1511407 2.289055 3.487466 -0.91523886 1.0822918 -2.5515404 -4.0926204 0.37796944 3.865561 -1.848477 0.18045278 -1.090735 2.9813042 -4.917457 4.492061 3.7826009 3.5412722 -0.4330171 -2.302493 -1.3397076 4.7953286 3.4233887 -0.48603874 4.1932316 -0.53897613 0.4774661 2.8109207 1.8550698 -3.1888344 5.5879254 2.0347366 -3.4612024 4.598054 -7.5716095 -4.7523427 0.53139126 -8.750922 -1.6419932 5.897873 0.024273664 -0.6816813 -1.4121865 3.5126367 10.006265 0.44614244 -2.9981532 -0.6474335 -0.7471836 -2.6119475 1.7168285 -2.5120902 -1.7438368 -0.09402715 -3.8193288 -0.89995885 -1.6340885 3.38259 -1.0718187 0.77232105 -1.9733272 -4.0102673 3.5014248 0.034383155 6.4349074 5.2626796 0.1808868 -3.830553 -1.7440245 1.338643 -5.7354393 0.277838 -2.4006941 -2.5221956 -4.6018887 -3.301501 3.7176332 -4.0531363 -0.76165926 -2.3153849 1.6274834 1.4691021 2.8436909 3.1785579 -3.8492086 -1.2109485 5.8438506 12.011681 -1.2679591 4.014102 3.5674458 3.3329482 -0.30578202 -8.547676 -6.529043 -7.671045 7.7208614 8.162976 -3.0948315 4.5091333 -0.015050262 6.180689 -0.91668046 2.0680068 1.131886 9.213739 -5.675701 2.3815334 -5.3535905 -1.9772413 -1.5628576 2.8236833 5.918966	Guaiacylglycerol-beta-guaiacyl ether is a glycerol ether in which guaiacyl and guaiacylglycerol subunits are joined by an arylglycerol-beta-aryl (beta-O-4) linkage. It derives from a guaiacol.
9949656	5.361217 10.2716465 0.4633059 -6.745189 -2.2353764 -7.12206 -6.4387183 4.1359105 -9.247898 6.423357 9.699429 -7.6721187 4.244016 3.5426002 2.130451 -4.9533553 5.244423 4.28916 -14.446665 4.5319076 -3.9849105 -5.700057 -1.2236611 -9.87637 -6.620677 4.921111 6.140112 11.478062 -6.345289 -7.2270756 -0.69165695 -3.686264 -3.5801532 6.0378637 12.840579 8.062735 -0.063317925 6.150664 -0.9790745 4.7994633 1.0101131 -5.41212 -0.27454287 0.22903582 -8.3754635 3.9137077 -1.1272185 1.7472531 -2.540004 2.4736495 6.898644 5.812108 4.6946774 5.5193615 0.6157583 -4.1364903 -1.8367201 1.429979 2.3226328 -5.5163193 0.8078079 -8.858896 0.38943815 9.673657 2.3274724 0.75140697 3.109964 -0.58042127 4.2039313 -7.549802 6.2240267 -0.0973749 -6.6530924 1.4671543 -2.25143 2.4017427 -5.625758 7.24689 3.314228 4.1701965 -5.020275 0.5118156 2.3766391 9.889214 1.4281282 -3.203158 -2.5773704 -0.8742728 10.621363 -5.0203567 3.4756489 2.3891706 6.6003966 -1.5878866 -0.68737173 2.6748924 -1.577353 -0.12751633 -0.9213434 3.0037174 5.030681 0.4278435 -6.451475 -3.501041 -4.4524283 5.8363895 -3.7984455 3.416945 3.1237476 5.602714 -5.61826 -0.673552 -10.719879 -5.1095767 -1.0980455 -0.44387716 -7.037181 7.6584253 5.381372 10.183544 11.05039 0.77426493 1.7388195 2.203965 6.74979 -14.869342 8.663115 11.241804 -5.10949 6.249447 9.668283 -3.8150463 -4.4454975 2.0612288 7.8407135 -6.767384 1.4381598 0.5870774 12.917519 2.2178416 -2.3808908 1.0682192 3.0180774 6.1054473 8.676796 -14.607187 -4.2875857 7.038346 -6.374308 -1.2424326 -1.7342815 -2.9470265 -10.018307 4.468499 0.36207902 -1.4324384 0.08183873 9.45396 12.805656 -1.6756499 -10.105728 7.342514 0.54215443 -5.390017 7.9933157 0.43228403 4.860869 8.716906 -2.468464 4.688839 -1.3220515 10.801124 -1.32428 2.3113132 -3.751755 3.306206 12.715587 4.5492268 -6.3280416 -7.201968 2.721645 1.130497 -9.333446 -0.3890053 6.4556766 4.3899117 -5.3223014 -2.3238068 3.9371777 6.89556 3.7724388 11.451663 1.196862 -4.2727494 4.4282527 5.906444 6.932513 2.7902098 6.1979694 1.452278 1.4879375 2.218284 0.9697628 -0.5181049 2.6700177 -4.245204 1.2994174 -5.6346927 5.413131 -2.147151 -0.18265644 3.0837564 6.6835423 -7.3724 4.1664 -3.3110666 -0.48566628 -5.9729524 6.342685 -3.913066 -2.536399 7.823303 -4.051416 4.6029096 -13.995105 3.685312 -7.783968 1.3469882 -3.5934227 6.7729554 3.3100164 2.2379093 0.67429423 -3.9167774 3.8227956 -3.677741 5.4743133 -3.923596 -6.7587757 -8.639735 -4.3417354 -2.0797453 1.9974818 -5.0344787 2.381058 5.4638195 -3.9398937 -1.1262074 -5.0534697 7.9709735 7.665468 2.051494 0.17081745 3.3953722 1.9440169 -6.1900277 9.650252 -1.284818 -8.240823 -4.3555565 5.059869 -5.887204 -3.7652621 -4.1209826 2.2788382 4.5664325 9.398338 -3.0059862 7.6570725 -2.6415431 -3.2740452 -2.5957892 -0.31630236 1.4303985 1.1163594 10.822378 -1.0617334 2.39401 5.99257 -4.308082 -8.134467 5.975794 -3.0540226 3.1434438 7.8677588 4.8804917 -0.0756703 -1.222516 8.079847 6.78833 6.2025986 1.9391704 4.879707 -2.3835702 0.5383984 -2.6058269 0.8692415 2.3618476 3.8042789 2.278365	Delta(6)-trans,Delta(8)-cis-leukotriene B4 is a leukotriene composed of (6E,8Z,10E,14Z)-icosatetraenoic acid having 5S- and 12R-hydroxy substituents. It has a role as a Saccharomyces cerevisiae metabolite. It is a leukotriene, a dihydroxy monocarboxylic acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid.
2969	0.9848139 1.7008275 0.12027916 -2.9732277 0.64355475 -2.0951726 -1.0464376 2.7488453 -2.8811636 1.5763524 2.1872976 -4.4342127 0.64165986 -1.4518795 -1.0406604 -2.4450142 -0.023538776 1.7465122 -4.3489966 0.011133447 -2.4168727 -2.121306 0.36946416 -6.0266867 -0.6974109 3.0137775 0.27473193 3.4329042 -2.8905401 -3.318831 -0.11867589 -2.3078773 0.20859934 3.6228347 2.3963766 3.0959258 -2.1884606 6.520357 -0.42468572 4.2151113 -1.749477 -3.0810041 0.09548698 -1.1505623 -5.081446 0.18186665 -1.0036523 1.4351214 -0.08957833 3.0794508 2.8886027 1.7891248 2.4953349 3.5931456 1.6854476 -2.6020064 1.0016804 -1.1380997 0.44890377 -1.6156538 -0.5434252 -5.305502 1.0724926 6.038228 2.0484734 0.37299055 -0.13749728 -0.6711561 1.6630081 -0.6938863 0.37796175 -0.49348554 -2.4641922 2.1344523 -0.83558446 -0.6038258 -0.48466566 2.3925579 0.56464 0.51570594 -2.6982334 -1.6170433 -0.016433166 3.6756618 1.10078 -0.53480697 0.7083747 1.6025301 4.944264 -2.6194408 0.95696366 3.4433568 2.320713 0.11452049 0.6018754 -0.12524241 0.7672367 -0.4293598 2.2222972 2.677433 2.0321846 1.5290096 -2.5988665 -0.58631194 -4.0376153 2.7593336 0.32098824 0.6322401 1.0977561 4.081837 -1.9566003 2.44252 -3.787071 -1.2669721 -0.030096442 -0.49934012 0.22011945 2.3504853 2.3029356 4.2522182 4.574328 1.7473286 -3.1474488 -0.77059007 1.2923976 -5.67176 3.121636 4.412456 0.57144105 2.4890127 5.133208 -2.7930508 -2.3889627 1.9078202 3.202727 -0.6966711 2.0563438 1.6195483 7.25808 0.20927793 -3.1171136 0.69232 -0.19237198 2.5898192 5.184851 -7.2060146 -3.0203123 4.6830053 -3.4479678 1.4015417 1.1825628 -0.40393955 -3.9852998 1.5195574 -2.1745574 1.4352419 3.4538865 4.856952 6.907183 -0.52084184 -5.562797 1.0040393 -2.69564 -3.3636308 3.1432242 -0.34710842 3.6938214 4.3922744 -2.6542962 3.1891088 2.14049 4.0941944 -0.043144107 0.98506105 -1.2457839 -0.061955765 6.659497 2.8995328 -5.411645 -5.762562 1.1299956 -0.0022174865 -2.773346 1.2295002 4.066841 2.2769475 -1.7970123 0.33410576 2.0520747 4.13706 1.878463 5.730617 -0.9660173 -0.42781714 -0.6278207 0.6566309 1.2832408 3.407198 2.5967498 0.32577226 -3.6284833 -0.392778 1.3440679 2.5509012 -0.24200056 -3.3339152 0.82485694 0.34845358 0.35437176 1.0029047 -1.7768948 0.17128484 2.4957952 -4.453851 1.7744559 -0.89872086 -4.0236206 -1.7052382 4.130915 -1.5208559 -1.8645848 3.1357853 -3.1569626 3.0992165 -8.230507 1.1026425 -2.1389992 1.039031 -3.3532686 2.8139014 0.15253192 0.6946013 -2.9385064 -2.38697 0.20950855 0.84160686 5.14459 0.29774672 -2.273091 0.393026 -0.4859556 -1.1057013 1.1781974 -0.2922226 1.3933345 0.17568636 1.720649 -0.97711825 -2.456322 2.5017776 3.440108 -0.5633958 -1.5100075 0.89188814 0.63912815 -1.4129446 3.3990495 -2.9394646 -3.2079904 -2.6694899 0.99815977 -3.1450148 -0.8393163 -1.9776949 1.9494493 0.360042 0.7205655 -3.679637 3.5131614 -1.5974941 -2.4274795 -1.6126921 1.8792617 1.9196497 0.13457862 4.3175216 -2.3024287 -1.6569966 2.3616264 -2.065943 -3.1839612 -0.14536244 -0.33994982 -1.33383 3.777995 1.3257316 0.9651546 -0.54175997 3.269059 2.2524452 4.914729 0.5641811 3.2733827 -0.48460332 1.1578027 -4.1715736 2.3785222 -0.3644746 2.7689283 3.007975	Decanoic acid is a C10, straight-chain saturated fatty acid. It has a role as an antibacterial agent, an anti-inflammatory agent, a human metabolite, a volatile oil component, a plant metabolite and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a decanoate. It derives from a hydride of a decane.
98856	-3.2266943 3.8173132 -2.5988433 -1.9848031 2.3190124 -8.122565 -7.2962537 4.225577 -4.761804 2.6636362 5.500715 -6.05503 1.281208 8.107915 6.031637 -1.7716396 3.3608048 1.3570662 -9.283376 3.4991715 -5.1925707 -1.5691297 2.058437 -6.1955304 3.888196 -0.99205875 -2.436615 6.8616195 -3.1616237 -3.3674083 -2.4715748 -2.1112607 4.307836 1.8054612 -1.959642 3.5173948 2.4847453 1.2722019 0.6169065 0.4971905 -2.0344682 3.0123086 2.300638 -4.7976046 -0.33476925 -1.9254545 9.677048 -3.908728 -1.0543352 3.0207956 5.5034385 0.46848577 2.764072 3.0154757 -3.967834 -1.2571944 -6.010963 -6.2421784 -5.17297 0.339669 -2.2883782 1.3922206 -1.5560075 -0.52867794 -2.4692895 1.5259868 -1.9818187 0.54454815 -2.4544747 3.1445613 0.39833763 2.3178043 0.21813327 1.5948646 -2.2195067 -2.0760329 -3.8780875 6.960188 6.760014 7.490908 3.4718597 -3.220113 1.0036618 -1.9577074 -2.49158 -0.45366544 1.3321002 -3.1856544 6.402931 -2.2187262 -0.848206 -8.505188 -1.5034511 0.9971471 1.5487596 1.0302781 -0.7349193 0.31393978 -8.4238405 0.4535724 -5.148202 -4.093212 -4.9597993 -1.8992382 4.591128 0.5418012 0.9393353 -6.3185835 2.8808544 -1.2166967 -3.3570654 -3.982619 -3.9562347 -2.033945 8.599777 -4.488453 4.3230324 -0.23457283 1.3032157 6.697396 0.79161215 -0.88153595 -5.7165203 -1.4726334 9.374831 -5.6683116 1.951383 7.3531346 -0.24828352 0.72665906 4.5447254 1.9810123 -6.8232527 -1.150902 6.6763387 4.3680425 -4.1292105 -7.1599483 -1.4447287 5.7752094 -2.5056713 -0.9767728 -0.48964304 5.194148 9.847315 -4.050152 -0.4724326 -0.09465641 -6.8038344 1.6930596 11.135078 -6.038971 -13.155504 2.21829 -3.1101148 0.8188188 2.588265 -1.0400118 -1.2541144 -8.82069 0.41836786 -1.6026596 -3.1484373 -3.2200146 6.722685 -2.5393457 9.11697 3.1416216 -2.9032621 -5.419125 -1.4142455 -2.1578407 6.190489 -1.2562213 4.341271 -3.8286347 3.3550012 -2.0917463 -6.537159 0.7242385 9.678877 -1.0701842 -6.366842 -1.705451 4.230888 -0.016283914 -7.852795 2.0543303 -3.868364 0.6864114 8.915543 -4.169216 -1.1924274 -1.9220141 -7.1297693 -2.4642334 4.320116 -0.45055938 -3.0886478 -2.395288 2.683369 -11.936494 2.1945956 2.0562422 0.5577968 2.2191694 0.59792876 -2.461126 7.916411 3.2187257 -1.6294589 7.9133387 0.54241663 1.9372663 5.4464326 2.3466709 -2.6181328 3.3355663 -2.2388282 -3.8884785 2.4895725 -10.335231 -6.7696657 -5.9709377 -6.6750593 0.65890425 7.338316 -1.8444495 1.8928455 -4.128915 3.2508154 10.456151 2.6969974 -2.1512427 -4.2116346 -0.34900916 -3.0168252 1.4928087 2.960871 -1.8086768 0.5391603 -5.6126585 -3.4601488 0.052606363 -1.041282 -2.1088736 3.8641324 0.34324884 -5.532863 3.1817422 2.1543496 6.144241 4.533027 -1.6518087 -5.2981763 0.18869518 3.6114063 -3.9798474 0.98288035 -7.899513 -1.1447749 -3.0067956 -6.3596215 5.501955 -7.7140117 -0.92384094 -3.3770666 0.63099074 0.86931384 6.0804453 3.6098924 -2.5235536 0.6424987 10.002729 10.961446 -4.060287 4.264477 6.7890735 0.9764245 -1.0269064 -7.4427357 -9.61926 -4.859607 8.007587 3.1799793 -4.2878876 5.617143 -1.3072729 5.7796874 -0.117147185 1.2900037 1.9245245 6.5250134 -2.241739 2.1443422 -3.0704756 1.9763707 -0.7085191 1.5310322 3.5909157	Benzo[c]phenanthren-3-ol is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a xenobiotic metabolite.
68406	3.2001467 3.3627777 2.8365185 -9.332175 3.9876585 -4.303002 -2.7228642 7.8326154 -7.595945 4.4183984 6.235922 -11.531075 0.7355167 -4.7677436 -2.7536178 -5.231924 -3.735463 7.842612 -10.24379 -2.2334569 -6.992534 -3.931589 0.5760524 -18.198135 -2.2653809 11.586708 0.0052287616 10.187283 -7.600033 -5.550071 2.1754634 -6.054095 -0.8718691 6.6522765 8.27864 7.2031198 -8.481846 19.710703 -3.8465886 9.350023 -3.4047835 -13.853347 -0.41232473 -1.8396232 -12.419097 -0.53315264 -4.167498 4.5505447 0.033669963 8.912097 8.070227 5.013037 7.296523 6.855767 5.354184 -10.954921 2.3366628 -2.2001748 1.8479164 -3.9026272 -3.5647418 -14.31777 0.87240595 16.378904 10.2609215 -0.06099076 -2.9144268 -2.0597162 3.0440943 -3.328703 -1.374172 -4.827435 -4.3366213 8.928278 -2.2735996 0.39059454 0.9714558 8.149299 0.95037264 0.22665134 -8.984231 -2.1423144 0.9075957 8.696692 2.746839 0.43359822 5.1785936 3.414604 15.8533325 -7.925723 3.9447522 9.800527 8.0260105 -2.9092915 1.6977314 -2.5648096 1.2422347 -0.0770983 7.812334 12.025902 7.1746016 7.4622865 -6.36568 0.3574113 -12.067141 8.324958 3.851816 3.9283528 5.8593984 12.0039835 -6.0257044 9.990406 -9.536384 -2.5991 2.3945744 -2.2552767 -1.5140247 4.774299 7.8540726 13.329568 15.681247 6.424637 -10.783628 -0.45799974 4.3201556 -18.544188 7.8207593 12.647909 2.494847 7.3009973 15.130255 -10.934003 -4.303361 5.049833 8.109955 -3.310947 7.774487 4.3008122 16.696747 -2.051347 -10.544581 2.6999032 0.98783803 5.9017262 14.199854 -18.77868 -8.10116 14.98973 -10.66752 2.3856077 5.367147 -0.50301003 -7.049386 4.1056986 -8.681135 5.9496408 7.6623116 13.738715 19.075132 0.48183525 -11.550861 2.4031184 -8.393997 -9.781314 10.626256 3.3840194 6.7798333 12.922181 -4.8759027 10.248006 5.6999536 11.1820135 -2.5032663 0.6474169 -3.6687284 -1.1194912 17.21468 5.942466 -17.717157 -17.89677 0.7885972 2.0248153 -5.550677 1.4436496 9.34646 6.253469 -1.7299968 0.48086268 7.4169855 12.226511 2.4996161 16.391285 -5.559863 0.4891889 -1.196682 2.6388032 -0.33151066 9.579437 7.8009706 2.6750174 -9.465701 -1.746291 4.7471066 4.758889 2.5998843 -12.10089 0.74907845 0.17102903 -0.9707429 0.20111781 -6.2364163 -1.430703 7.720307 -13.253215 -0.21739447 -2.2632127 -10.400489 -1.4483994 11.188146 -5.945002 -5.096469 7.1340876 -6.593 5.942018 -24.103695 2.658407 -6.7379904 -0.453789 -8.597478 10.525688 -1.2635028 2.0507228 -7.702593 -4.932234 -0.29972306 0.5346886 14.800504 1.5472381 -5.0072446 3.1810842 -1.8195977 -5.972726 4.895519 -3.2515345 4.5214176 6.2530036 4.6316032 -4.129971 -5.3871136 10.20327 7.3792205 -2.4473093 -1.608449 3.1317515 2.1622481 -4.417546 6.8920765 -11.044398 -10.545608 -6.21946 0.9051388 -7.456832 -0.69794214 -5.920663 7.9014087 -0.9431684 1.125121 -10.509502 10.245582 -3.338491 -7.9415135 -5.9530306 1.2940629 2.9470994 -0.11220576 15.166999 -5.9891896 -6.419968 10.578614 -6.554084 -7.066003 -2.935028 -4.625175 -4.6754203 11.478575 5.045508 2.276569 0.0031104386 8.348924 8.598609 9.949598 3.7089798 6.9170127 1.1216537 5.1381207 -9.772268 8.799866 -1.0947044 5.8952937 7.3834825	Octacosan-1-ol is an ultra-long-chain primary fatty alcohol that is octacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is a fatty alcohol 28:0 and an ultra-long-chain primary fatty alcohol. It derives from a hydride of an octacosane.
7048686	2.0411975 5.2495947 2.157677 -2.0071602 -0.1460375 -4.7787585 -0.68369097 2.7269628 0.78659284 2.0094802 3.9613333 -2.2069712 -2.0662389 0.55445766 -0.1020724 -1.5874171 -0.23217496 0.0024292842 -5.1276145 2.307434 -4.2567396 -3.5950255 -3.091995 -2.1896818 -3.361315 0.7974721 0.1905413 1.596385 -1.7304137 -2.5231736 -0.52329654 -1.7706848 -1.328533 1.9049634 3.9110522 2.4902034 0.15950747 3.7169456 -1.2649809 0.15109296 -2.8033931 -0.29486954 -1.2437654 -2.249693 -2.4879167 1.8296441 1.6319273 0.69685125 -1.319914 1.3667064 4.5515924 -0.060357735 2.7069976 1.1696792 3.1694634 -1.541119 0.82875395 0.20867449 -2.8498693 -2.4724457 1.391624 -3.287586 2.5669522 3.0306826 0.9817784 0.37410283 2.2388809 -0.9884895 1.4821756 -0.19703487 0.06478652 2.31768 -2.7570934 0.5985595 -1.3168082 0.3258051 -3.1975048 1.8553572 0.8643449 1.0965041 -1.5098925 -2.4117138 -0.40354168 -0.54038054 0.13162166 -0.87414426 4.296935 3.1904466 4.4378567 -0.1290389 -0.74104124 -0.19045912 0.40525734 -1.2634269 -1.4447682 1.9801741 3.0956502 -0.060978055 1.3637656 0.58092403 3.4443018 1.5563052 -2.6400232 -1.8766341 -2.1298308 -1.5147192 -0.8078408 0.5495045 1.908461 2.263747 -2.9209096 -1.9880799 -1.5184923 -0.24664153 4.1068373 0.5519448 -2.0592186 -0.7458248 2.2874908 1.0664613 4.1743255 0.5588902 -6.468562 0.027268352 1.384536 -3.327978 3.769226 4.4667034 -0.513988 2.598682 2.0602694 0.643776 -3.0507584 2.4554634 4.3272595 0.12780517 2.5840847 -0.095775135 5.659628 0.9666251 -1.1889282 -0.6644367 -0.6290134 2.5034876 5.4962425 -4.6339793 0.42160922 5.436155 -2.5109456 1.3881164 2.594044 1.1827981 -4.6307316 -1.0136567 0.17217821 1.8071588 3.5783796 4.6065354 4.296961 -0.80573344 -2.6387358 1.0064116 -2.7743573 -1.9151053 2.2716427 -1.9978062 4.706194 0.20005345 -3.9258459 1.8223076 2.4852984 3.852338 1.8948815 -2.0808067 -1.564592 -0.8309442 5.466385 3.1935365 1.6851368 -2.8578105 -1.3638475 0.5098525 -2.806601 -0.28340226 0.7195414 -0.19617432 1.3354764 0.17969134 2.041079 1.1285776 1.2403965 4.752279 0.04697582 0.46742263 -1.7490602 0.6374625 2.0097876 0.36830717 -2.0792217 -0.43934494 -2.9837813 -1.1407391 2.852555 3.6101463 2.1415153 0.39461023 -0.4856891 0.38716894 2.0602884 3.0621955 0.26341683 -0.69870025 -0.9916237 -0.5746776 -2.1906471 0.25357297 -0.4884478 1.2615324 4.8547673 -0.7146013 -1.6383523 -0.38124675 -0.47823054 2.7596993 -3.706219 -2.6839406 -0.9132983 1.1032724 -1.2261528 0.359406 -0.03265956 2.762983 -0.4947579 -0.69712865 1.0217593 -1.730136 3.7525697 -1.2137103 -1.8252923 -1.2915301 1.4295673 -0.26216543 0.8669146 -2.6816645 5.352788 0.74938 -1.5185378 0.38695014 0.9348935 1.2098521 1.9684548 0.7614269 0.6609404 0.028461143 0.43629193 -0.7260786 0.9270734 -3.6882572 -0.88112533 0.36175704 0.8075834 -1.1017718 1.682822 -0.99980146 2.333777 -0.9176186 0.3319284 -0.7856436 2.2398925 -2.2952228 0.58098674 1.747509 1.0225683 -2.1969957 4.834355 4.4635177 0.32543087 -4.943431 0.9839085 1.2397159 1.5406274 -1.8131039 -2.2719727 -0.4460579 3.680396 -2.4261622 0.44905964 -0.8145334 1.6653438 0.048292533 3.104914 0.00094889104 3.0618038 -2.612287 1.1387022 -2.9333644 -2.6750557 1.403271 2.3979115 2.722346	Sn-glycerol 3-phosphate(2-) is an organophosphate oxoanion that is the dianion of sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sn-glycerol 3-phosphate.
129626645	9.516764 10.732911 -1.0288603 -10.2592125 -5.4876246 -10.806938 -11.449861 1.6852796 -7.2783318 15.065068 15.677389 -14.204932 2.5344253 10.707392 2.4917865 -2.5959387 10.45343 2.536063 -17.355137 7.3640456 -11.270866 -9.221109 -8.771834 -12.071455 -14.368432 8.774616 2.4232075 27.631063 -6.8775916 -11.344815 2.6922417 -3.1988816 -6.685316 10.494825 23.10165 6.415115 -5.175856 15.091683 -8.739492 7.26475 -3.7033048 -7.869231 9.875656 -2.2078438 -11.214321 -3.7514708 2.8066912 0.7062898 -3.5000525 11.944129 13.989098 0.57070136 12.974961 3.652653 6.250995 -1.2079653 1.5921538 5.8985553 -1.4084694 -4.109231 4.665343 -19.09162 -3.2457144 24.24703 0.6493168 -0.48699892 3.9069219 3.3011308 7.5030193 -11.135164 -3.131094 1.5812986 -10.268001 2.0322433 2.584015 -3.377512 -5.335133 17.620663 7.36275 7.4740305 -8.522258 0.6526418 1.437095 17.79984 5.850776 -8.632012 5.442966 -3.977932 26.07875 -14.222238 5.7905016 2.5733542 5.1217585 -0.49885428 -3.9663434 5.1809998 -2.5306206 2.6686938 -0.95973164 5.2954807 4.697003 -6.730986 -13.50134 0.4623848 -4.601864 10.532059 -8.387322 -7.568152 -1.9980183 16.650635 -13.8103895 4.418259 -7.160742 -3.469141 4.4842434 -3.7891629 -6.029586 6.8716855 12.134924 17.46616 17.467329 5.575785 -2.5848448 -0.98104596 14.723442 -30.219301 19.367785 18.262238 -7.5555534 17.265902 18.317066 -7.858002 -13.712564 5.071127 14.374716 -2.103222 9.272198 6.3363867 20.522484 8.84379 -12.162903 1.8528891 2.374507 9.659858 9.753844 -22.619535 -9.562602 14.858114 -13.895946 0.28071755 -4.107181 -5.8164086 -15.520027 5.944362 1.4268614 -0.97369343 6.1262827 14.706162 21.14274 -5.1584826 -17.446651 6.792085 -9.924886 -11.830958 -2.725677 -0.45580867 9.98234 12.510601 -8.477999 4.052313 0.4169924 12.676867 -1.4787643 6.3249054 -3.9525576 -3.2981038 11.838991 13.706716 -14.175455 -8.81243 -0.49716103 10.667976 -10.045782 -0.2096225 13.797658 4.0282993 -5.0977893 0.19932994 8.4462595 13.873607 8.416833 19.64826 4.220479 -8.138699 4.5659347 4.6103916 10.9231825 7.1147895 8.87652 7.331986 1.3600149 0.7653219 10.4391775 9.270119 8.062526 -0.5508285 4.579563 -3.6250196 3.763658 4.349748 -4.463611 -2.6119835 0.2588368 -16.389946 2.8781543 0.77473783 -0.2240217 -9.294749 5.8112216 -3.752421 1.1036447 2.5781367 -10.900953 4.1909246 -17.84038 -2.5223916 -11.61586 0.6326094 -6.9639435 14.432757 3.8459508 0.82832944 1.9121357 -8.490136 6.7749867 4.098998 15.784189 -0.9997863 -6.390895 -11.384407 -9.5541 -2.7677624 0.83494616 -0.7240261 -4.332449 5.325502 -1.6307726 3.9579484 -7.3078437 5.21539 10.769534 2.0655823 -3.3843296 4.4420905 3.1952972 2.5049577 14.185414 -7.884324 -7.4950986 -1.5735548 -2.179057 -2.1155798 -8.567374 -4.281864 -0.8640206 -1.7152435 5.7122355 -8.161792 13.734745 -3.9145365 -7.6207504 -6.974418 -4.9595046 9.479451 6.94417 9.302516 -2.6479535 -1.9030478 7.609525 -13.000916 -17.704433 1.0397009 -3.8682835 2.8974352 9.9981785 -0.322039 -10.122057 -5.906295 16.365929 11.736753 9.208394 2.6250088 17.880466 -2.6286995 -0.46711206 -15.561857 4.636391 -2.5835247 2.266461 7.689821	Cholesteryl (11Z,14Z,17Z)-icosatrienoate is a cholesteryl ester obtained by formal condensation of the carboxy group of (11Z,14Z,17Z)-icosatrienoic acid with the 3-hydroxy group of cholesterol. It derives from an all-cis-icosa-11,14,17-trienoic acid.
42640125	6.8560085 17.534807 8.7987995 -3.8011107 -8.838334 -40.26365 -1.487508 -0.37890363 25.491594 20.050528 9.582136 -18.610298 -18.19525 26.441563 13.283395 -4.224311 31.87391 -16.096926 -52.64468 26.543968 -14.960312 -41.112247 -27.433617 -10.354853 -29.488039 8.503459 3.7053542 31.730545 -1.0748583 -21.42272 4.2146564 0.15649137 3.2258763 25.46781 43.700363 0.7209712 -8.10682 27.235106 -2.9035757 5.4998574 -30.008522 13.943444 18.922054 -3.3661802 -10.523671 -0.7988922 0.8774911 9.991437 -7.8515444 39.29991 22.117846 -12.777907 22.055212 3.2755885 28.801992 17.63778 -6.215722 26.51769 -7.334464 -4.4860864 19.53762 -27.08596 -3.787914 31.661058 -17.111486 -6.311775 9.72192 11.592258 3.3086114 -17.506708 -6.2698555 9.591488 -28.082657 7.5643563 8.395811 -15.525104 -27.339865 35.302654 2.4662273 12.466151 -18.824717 -15.650199 -8.383206 16.9375 14.085004 -10.978463 18.124615 1.5642067 26.795614 -10.052687 4.607338 -3.1314394 -5.8765917 10.737189 -2.7465296 -0.08770898 14.91911 9.664262 -8.91077 -10.173387 16.729427 -14.27698 -28.703623 1.2026279 18.179203 15.625917 -10.816297 -10.652684 -0.57275414 21.92193 -21.792168 18.022099 8.094792 -7.387115 32.77504 -20.350695 -7.5355225 5.5607014 26.031872 24.5279 20.460306 11.203532 -25.84968 -11.690347 21.338915 -49.350792 38.3162 18.833487 -24.13831 27.009642 1.8389361 7.007862 -33.87705 28.433998 50.022816 16.28531 13.825112 0.6035983 41.890835 32.04085 -25.252848 0.7733916 9.299976 14.22697 42.287285 -27.315815 -24.980467 33.26589 -25.178507 5.764823 8.278965 1.3144512 -26.760479 10.393042 6.5959115 13.142443 36.1144 25.644575 46.53877 -12.511567 -38.252697 6.1911407 -21.942278 -6.897 -9.763328 -3.757877 64.51883 18.418112 -26.771687 -4.643883 19.088564 28.90614 13.892595 -1.4250374 -7.444853 -1.4392514 23.334675 31.69755 -10.250373 0.9330427 -21.021254 6.8906264 -30.00583 0.7989702 12.228402 -5.216011 -5.526843 -9.785181 6.7423306 0.048357874 25.683714 17.68029 12.135054 0.6445085 9.219496 16.046782 16.532629 -0.4956564 6.3452616 7.480198 0.16834769 1.5404217 17.566366 35.46424 12.131662 3.116442 6.112839 -0.048831917 5.103952 23.84268 7.423365 -5.1759152 -23.35632 -17.167068 -1.021821 15.930932 -6.799275 -4.5817943 15.335407 -4.802451 3.6717021 -8.266844 -10.427918 15.766285 -10.42438 -30.99166 -21.44971 12.127958 11.723261 16.62574 3.0861878 7.5249014 9.298005 -4.5559707 -1.6094066 8.689497 27.905514 -1.6101689 -28.725157 -26.866295 -12.42565 -1.9350933 -10.1619005 0.7754991 5.869712 -1.0351102 0.56324893 -3.0830455 -11.833615 -11.74733 10.002634 10.462046 -15.048581 9.86614 11.426685 27.669964 6.828568 -32.06049 -7.7638235 5.442362 -24.001213 -7.752449 -3.193081 -3.1713533 -1.1959171 -15.818411 17.223316 4.3808365 22.825827 -8.579909 1.4085238 1.9887103 -0.9118487 19.698359 36.060528 22.975357 -9.863172 -9.4303255 5.3893847 0.12590724 -15.891801 -9.883841 -0.9103346 -2.0974169 15.247288 -22.744293 -23.863932 -9.593433 34.282684 12.439016 20.21301 -12.256078 50.22204 3.0278513 0.13428412 -42.517365 -1.9004967 -10.023722 21.326405 18.107431	Dianversicoside D is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a hydroxy carboxylic acid, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a gypsogenic acid. It derives from a hydride of an oleanane.
6918314	-0.064104386 7.4468575 -3.3751762 -4.167014 2.7729468 -7.908453 -13.57711 6.41922 -4.7187743 3.3375194 6.5075035 -10.975048 0.14127214 10.991435 1.864841 -4.661184 8.538691 4.3104863 -13.641724 6.6633554 -4.990497 -0.25734538 -5.7696085 -12.118173 0.853933 -0.09873524 -0.9108916 12.056384 -7.6266336 -6.151635 -0.75097257 -1.3829195 3.4621844 6.2848897 2.4829829 2.722827 2.9234447 7.25242 -0.35523626 -1.5423748 -4.47251 -1.9629254 1.9950442 -5.3797393 -3.5657053 -1.9366931 9.115655 -5.8296227 -0.792529 3.1612434 8.720103 1.3967795 4.094669 3.40843 -5.8704767 -2.5904558 -5.5944395 -7.179936 -6.3212967 -2.6689143 -0.8609475 -3.0710273 -2.403366 4.936865 -1.2816308 4.1053395 -2.103399 0.6234729 -0.38836154 5.1273894 2.253521 0.9602705 -2.8969889 -0.54581535 -5.192417 -0.97650665 -3.142944 10.730353 11.02298 13.816551 -1.0004537 -6.288143 0.31715298 6.495543 0.016847298 -4.065534 3.547671 -0.30861852 12.519765 -4.980308 -3.7052476 -5.6293573 -3.689383 -0.3429418 -1.9111184 2.172205 -3.1976013 -1.4475106 -8.439402 5.1157517 -1.0703671 -5.8923755 -8.93108 -2.5091956 2.635605 3.0902576 4.6950836 -6.107882 0.15450305 5.060439 -1.6825128 -2.6136606 -5.086412 -1.5974096 14.201424 -7.100282 3.656551 2.1505287 4.5921836 11.974073 4.0142446 -3.4903316 -7.846381 0.77891016 9.396687 -10.776165 10.035407 9.762405 2.1445768 6.0100417 9.406588 -2.735081 -13.728727 7.0583143 13.77859 3.3206894 -1.7064625 -5.4305563 4.925742 9.9189825 -4.7367854 -1.6220663 4.6071677 6.6312675 12.621932 -6.9620605 -6.506295 7.6859074 -11.867767 2.1436107 10.326384 -3.8758786 -11.434069 1.0471308 -4.445679 0.50279105 5.057653 3.199188 3.7427804 -7.357084 -3.0178246 -1.6025889 -7.8609776 -6.637241 8.352961 -9.084796 13.991193 7.0118313 -2.7963836 -4.323637 -4.5355477 -0.45190546 9.935784 -5.546422 4.4866495 -3.389204 5.228054 0.6082162 -9.982231 -2.045408 11.122963 -1.0149341 -5.4563465 -2.5829434 7.2829037 -0.46893355 -7.699491 5.1679983 -0.26457995 3.2170837 15.225565 -2.521891 -1.379107 -0.59567225 -9.879462 -1.0237613 2.2559788 0.111239985 1.0620333 -1.4563061 3.7667158 -11.7728 1.7515498 1.2681776 0.16138873 1.9159375 2.8032134 -2.6501806 6.5717306 5.6501517 -1.685745 8.994569 3.0171978 -0.31740472 9.947179 1.5263895 -2.0894382 2.757331 -3.0554435 -1.8032103 5.957567 -10.891358 -9.778046 -8.07228 -11.396522 1.067228 4.3295126 -7.403027 2.4941227 -1.7032743 -0.7444358 8.490742 1.7661393 -2.265768 -3.005363 1.531355 0.27112246 2.3731484 2.3619194 -0.82392704 4.9100003 -11.598368 -9.032792 -1.2445531 -2.5126648 -4.4113016 6.2796087 2.216699 -7.916713 5.5204763 8.408842 7.2760034 9.682241 0.08473335 -8.592883 2.553403 6.6977124 -10.492605 1.817071 -13.41779 -1.6702538 -4.8233895 -7.5311604 4.869076 -7.56663 -1.4573662 -2.2800372 0.7491121 4.132883 4.741265 1.3854471 -2.8748837 0.7362435 14.49324 16.209824 -5.4957595 1.6738522 5.9151874 -4.5925717 -3.532156 -12.30333 -10.591825 -10.034035 5.5803046 5.48176 -5.0961967 3.966731 -1.8048756 6.662582 -1.793603 3.6480942 1.0332074 12.225975 -4.237873 3.9961698 -7.776153 2.5932972 0.9429698 2.7443492 7.4366403	Vilazodone is a 1-benzofuran that is 5-(piperazin-1-yl}-1-benzofuran-2-carboxamide having a (5-cyanoindol-3-yl)butyl group attached at position N-4 on the piperazine ring. Used for the treatment of major depressive disorder. It has a role as an antidepressant, a serotonergic agonist and a serotonin uptake inhibitor. It is a member of indoles, a nitrile, a N-arylpiperazine, a N-alkylpiperazine, a member of 1-benzofurans and a monocarboxylic acid amide. It is a conjugate base of a vilazodone(1+).
6925664	3.1115656 4.9311666 -1.0180693 -3.9090545 -6.0905027 -3.701042 -4.1180043 0.31480706 -1.7496568 5.9630136 10.983088 -5.111768 3.0540893 6.8149056 3.1090462 -3.9676645 7.369426 -1.2021264 -8.7855625 2.2483995 -0.64740825 -8.811935 -3.931147 -1.818851 -5.0003805 0.17248222 2.0623555 10.419845 -1.9473629 -6.9829698 -2.066849 -1.6921538 -0.60093427 4.460946 6.7797213 3.8796346 -0.025864141 3.412473 -0.35551268 2.1216915 -0.7703535 1.4823947 5.053644 -5.520147 -0.89805657 1.6964953 0.46723503 -2.8960848 -1.8161831 -0.36585292 6.9723673 -3.0014014 1.532153 3.455982 0.72849333 4.757424 -1.6416535 1.5681665 -1.2351952 -1.4756907 4.749574 -1.2373242 -3.3057156 6.160887 -3.0366366 0.13415995 3.4215598 4.9097414 1.1013846 -3.9237547 1.7784873 1.1331388 -7.8993397 -1.3444172 0.0880533 -1.9819618 -3.414297 5.5416536 4.1657443 4.4972167 -2.1226 -2.3428261 -1.3184911 6.132659 0.79899234 -3.0587244 -2.551553 -2.9595773 6.255802 -2.854762 0.16733941 0.4394585 0.8178531 1.6821202 -3.382268 4.036132 1.9569758 1.1066749 -4.2470784 -0.45600444 2.30778 -7.9389634 -5.007546 -1.4355776 1.2213861 2.4072697 -1.4057343 -5.818854 0.15495689 3.9824479 -4.6615267 2.1955185 -3.8187025 -4.410932 4.339624 -1.7688042 -2.0570116 -0.26496303 2.3013606 5.8692756 2.9772968 -0.62365544 1.4174685 -0.92267513 4.6411433 -8.22811 5.787833 2.9284954 -1.1536808 4.8886814 0.9869232 -0.76840466 -6.769508 0.16771758 5.6722026 2.6947868 1.5781531 0.44036412 8.607634 7.1714635 -0.69892526 0.052401908 -2.4773219 3.0669363 2.3013272 -9.119765 -5.449643 2.5707264 -1.0410321 -3.3529234 -3.8815534 -1.3587421 -7.4349484 1.7522755 3.0026345 -1.9518561 0.6795802 3.1453395 3.7600505 -4.399708 -3.0240712 4.4502535 -0.85176545 -3.1554596 -0.5271996 -0.29647118 4.5224104 5.0706987 -6.001345 -1.9065257 0.1978865 6.4965544 0.055359736 1.6594568 -1.876401 -2.3352354 2.6918519 3.8051214 -0.49328327 0.6407465 0.054845586 0.11477439 -8.717586 -1.1504672 0.52301395 -0.5726746 -9.8470545 4.703758 -0.994282 0.4793241 5.6823378 4.9883537 2.9933012 -3.4792051 2.5250301 1.0093018 8.174303 -2.7427087 1.4500769 1.2268169 0.06220618 0.1597998 1.0064375 4.6845417 -0.5718769 0.37014297 4.636939 -2.4359376 4.931034 1.6650045 -1.0332584 3.2010088 1.5122678 -4.0973716 5.4846563 -2.5588121 -0.80837387 -1.8055174 0.7379692 2.7759318 2.5920506 0.3887752 -3.9472334 0.3508721 -3.0722816 -0.36064172 2.544373 0.7131829 0.8661257 0.70916873 1.0526838 4.0901556 0.51442444 -5.004796 1.2960747 -0.66601706 -0.85993874 -3.8229144 -2.9100208 -7.0470357 -1.2759457 1.2554088 -3.8712382 0.1717473 -2.9347193 -1.9249818 -0.4437043 3.2807999 -3.2476506 -0.7321318 2.419337 0.9974909 -1.7178519 0.7028269 -0.85279673 0.15149966 4.09076 0.8389158 2.0115337 -3.1314473 -2.32091 -3.4389071 -4.568357 1.0410434 -3.5663648 1.1862342 3.976404 0.8821212 2.0265994 -3.081229 0.25462043 -1.12076 0.9175264 7.6783814 -0.26800445 0.2752127 1.0198457 5.64704 -0.010065302 -3.0307348 -9.346676 2.0145288 -2.266485 1.524418 0.6415153 -0.43941626 -3.333685 2.088592 4.0356383 3.647868 4.35917 1.075757 5.034313 2.0262637 -2.6153297 -5.1643844 2.0005438 0.5904243 2.518176 3.77078	(R)-2-trans-abscisate is a 2-trans-abscisate obtained by removal of a proton from the carboxy group of (R)-2-trans-abscisic acid. It is a conjugate base of a (R)-2-trans-abscisic acid. It is an enantiomer of a (S)-2-trans-abscisate.
42640126	4.692066 21.107635 11.396451 -4.2593203 -6.2045946 -46.583687 -1.7650675 -3.4953716 31.788416 17.547054 8.702606 -20.373318 -24.594946 31.695723 15.533522 -4.210448 30.664688 -20.394493 -60.47014 30.253521 -14.183038 -46.15169 -32.23447 -7.9169517 -31.264256 8.882583 3.3814275 28.623203 3.2586055 -21.390411 6.7803483 -0.6976724 3.6797967 26.19629 50.540405 -2.3786576 -12.292903 28.80724 -1.4297009 0.47769266 -33.435574 14.429297 16.36627 -1.4490623 -8.567919 -0.6123766 -1.5172877 13.998298 -5.691875 47.399803 22.890102 -15.58837 24.38311 1.1501474 33.247337 15.202413 -9.093253 30.30543 -9.253587 -4.477948 18.993017 -25.571812 -4.8346434 30.110344 -19.002666 -7.2102246 9.478201 12.83807 -0.5469345 -21.8896 -7.14154 10.924516 -28.195364 7.969081 8.701622 -17.985315 -33.545303 39.164867 0.13495722 12.592563 -20.068178 -17.743446 -11.82241 16.644869 13.720313 -10.309975 22.47763 -1.0973865 27.130009 -10.749385 4.92867 -4.3204727 -7.017273 8.731647 -2.6119769 -3.198956 18.147093 12.92429 -9.80795 -12.539463 19.846432 -14.805221 -34.909607 1.9115093 25.427399 17.931059 -8.415307 -10.212277 -0.5977666 19.482494 -23.707352 21.240353 16.020594 -6.80735 40.832733 -25.971165 -9.841746 6.423277 30.178352 26.142687 24.453123 11.762895 -30.044914 -10.448046 23.880842 -54.969116 41.85922 19.425735 -29.916258 26.646933 -0.6696329 9.80174 -35.50193 33.72534 57.677113 17.50429 15.903443 -4.207717 42.19612 37.43465 -26.225666 1.6634036 11.193899 11.913365 49.24122 -23.03376 -27.339157 37.320198 -29.499847 5.57254 13.063821 5.8926187 -28.17597 10.616367 7.1823773 13.989319 41.972824 27.157408 50.395412 -14.551535 -42.546818 5.53103 -22.141726 -5.2213683 -5.3874793 -3.4507391 72.350334 17.740623 -29.151104 -4.9105616 20.270052 31.708502 16.177536 -4.6300416 -9.642825 0.61849344 22.678373 32.82166 -7.5804276 1.1839375 -28.760141 9.564151 -31.573927 -0.4228191 10.062964 -8.718846 -1.695828 -15.116453 8.462549 -1.281997 25.30608 17.549656 10.021384 4.615214 8.572034 17.269102 14.423142 0.009386562 6.027068 8.768373 5.773096 2.6371584 18.202908 38.268436 16.840002 3.3130305 3.2104983 0.66067314 4.5940304 26.603737 6.8027134 -6.5943255 -28.235466 -18.26033 -6.507989 18.98144 -4.617006 -1.4115273 13.770392 -9.633109 2.1594143 -11.180363 -6.6767163 18.023203 -6.768135 -34.00253 -24.513388 9.304489 14.928298 18.019579 1.8229197 7.0061145 11.550832 -1.2366232 -3.4168818 6.553471 29.500324 -1.0270605 -32.800064 -26.836779 -15.1327305 -4.2885404 -10.898441 0.20908041 9.524658 1.5895215 -0.1576343 -5.8863835 -10.29242 -12.391345 7.5742903 9.061789 -18.925934 11.427457 17.548311 31.894505 4.126211 -35.963646 -10.533548 7.420895 -27.724659 -10.040509 -0.32500783 -1.3679895 -0.37503463 -17.00326 19.308296 7.839167 24.934713 -8.69587 3.3604982 1.1340607 -3.5295234 17.042837 40.44159 30.036655 -6.3959427 -11.35665 10.421266 4.130192 -11.797719 -11.811315 1.3770598 -0.43420163 18.138372 -24.702122 -26.660255 -9.815303 36.632015 13.084343 16.660845 -13.870078 55.22506 4.4080815 2.7085838 -44.856564 -2.2911053 -13.665876 21.143888 18.446007	Dianversicoside E is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane.
9970764	-1.3247323 5.8524694 -3.6482744 -0.80381036 -4.0633507 -5.817906 -5.274544 0.45239887 2.5978673 4.9460716 1.6298165 -4.5235944 -1.2629486 10.984209 1.8474634 -0.1853728 5.84279 -1.1030954 -11.943368 4.5629163 -2.8826537 -8.946675 -6.13392 -2.7328265 -4.4876137 1.8576531 1.0441382 8.728913 0.00079801306 -3.96694 1.6105293 -2.248784 1.4608836 5.1121874 6.781959 2.2534263 -0.87767607 2.626625 -3.0076368 -0.4153593 -4.0309124 1.7135906 3.314058 -2.7957478 -0.5940563 -4.819491 2.432605 -1.0509076 0.05059178 6.6324716 6.2025223 -2.7992966 3.7263918 0.98676974 2.0988097 1.6193566 -1.0671343 0.14642587 -1.2817454 0.025103867 0.7063885 -2.8163722 -3.5141454 4.2814193 -1.387161 -0.26599914 2.8124986 6.978899 -0.17648509 -2.1028628 0.3729546 2.168 -4.0217786 0.084907174 1.9580503 -3.7261708 -5.3745446 8.965641 3.7762573 4.305523 -2.1816545 -2.5796835 2.1978962 2.6857061 1.2724177 -2.6617835 4.3936877 -2.7760167 8.682158 -4.987677 -1.191717 0.18341571 0.2824633 0.006539777 -3.9425142 1.9372478 2.7362225 2.6202855 -0.7614404 -2.5731153 1.9732343 -6.012638 -8.709664 -0.7977472 5.873306 1.7353094 0.06642987 -1.7645521 -1.5352436 1.0947795 -3.6889231 0.28392833 -0.49391034 -4.331362 6.6357536 -5.0598564 -1.2848833 0.36560047 4.851461 3.8786817 2.3664126 1.0137337 -4.9299316 -3.6198044 4.214242 -8.077993 8.375163 2.3220673 -3.8955832 5.4689736 3.987893 2.737444 -6.7043014 2.1255581 11.858133 3.2203152 3.895238 1.442144 6.648539 9.495222 -3.0783873 0.03608492 -2.1159947 3.2128167 5.573936 -3.6305006 -3.7034948 4.4418693 -5.6437383 -0.17044821 3.4655557 -1.3451172 -11.29611 2.0095637 0.19376758 -2.0868974 9.851319 2.985959 3.0594666 -6.092764 -5.9734006 3.6045609 -3.5326903 -2.5451498 -0.07840162 -1.9944761 10.277322 3.794095 -5.7759714 -3.0006323 0.61356056 3.3488503 4.801032 0.21503186 -3.2678165 -2.607629 2.967309 5.791962 -0.59309345 4.141603 -1.980667 0.9768418 -8.437783 -2.395936 0.107969865 -3.5822976 -1.2228302 2.165302 2.0733066 -0.40704733 2.5876174 3.9330099 2.535756 0.9926418 -1.1969813 1.2940885 3.5618203 -1.4589777 1.1703559 2.41631 0.45311916 -5.167191 2.197737 7.1361723 1.4482687 1.9513733 0.7261398 -3.130183 3.0223374 2.8350456 2.6905427 2.5969007 1.3120302 -2.3467102 -0.64044875 2.0705113 0.07169229 0.84324414 0.0031649172 -2.612407 0.5158165 -6.094628 -1.6683768 4.174635 -3.8132353 -5.2194667 0.86729413 -0.66397816 0.2522164 -3.336889 3.2079623 2.3438668 3.869948 -1.3486779 -0.21130358 -0.37030533 1.5767465 -0.85235685 -1.199139 -4.045306 -4.616295 -4.678063 -5.9286294 1.1033493 2.4596207 -2.1503615 1.8996392 0.5483731 -1.0224499 -4.2518845 4.9440656 3.0367346 -3.3966506 2.9727895 0.84941703 1.3140907 4.290426 -4.7468576 -1.2751815 1.0914325 -4.4275436 -3.1191275 -2.2235136 0.9443953 -4.6290345 -0.10597451 3.0797114 -0.33764505 1.7800256 2.0280468 0.57373977 -0.8814426 -0.59220636 3.8680053 5.114151 0.59366775 1.4123862 0.64930546 1.1003709 -1.2722931 -7.9633803 -2.3376603 -0.9829537 3.196205 4.088894 -5.4872527 -4.862888 -0.004887879 6.344127 2.0672657 -1.5337677 -1.1752148 9.242307 0.8171817 -0.4623577 -8.750376 4.7786846 -2.9640925 -0.2971002 5.8683033	11beta,13-dihydrolactucin is a sesquiterpene lactone obtained by formal hydrogenation across the 11,13-double bond of lactucin. Found in chicory It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a secondary alcohol, a sesquiterpene lactone and a primary alcohol. It derives from a lactucin.
135873312	-0.44193277 9.133348 -6.0200577 4.5505633 -0.616535 -8.518455 -4.948446 2.9114814 5.7033916 1.4721618 2.78518 -6.22655 -2.6628823 10.95917 0.3781192 -2.7821546 1.5610691 1.3676646 -14.106295 4.3727283 -6.0659027 -6.2335095 -10.228485 -2.0296328 -7.2052407 3.048674 -2.0834432 2.2803934 2.5514355 -4.0045605 2.6011457 -3.5864694 7.017045 10.672832 11.144809 1.1434325 -0.32776555 1.6211927 -0.9967246 -6.6460752 -1.6066453 0.8250354 -2.5189753 -2.0197396 -4.823253 -1.9459027 3.2861602 2.0619218 -1.5318708 3.2283816 6.5787454 -5.2621164 4.8327117 6.349894 4.172896 -2.0251262 -1.7761416 -1.7856016 -6.55722 -0.47410887 2.0934865 -0.36052755 0.5009164 6.0417185 -4.1751394 -2.0302775 4.896823 9.992606 -0.5888391 -4.3026357 1.8961686 0.55375576 -5.5102835 -3.844601 1.2175725 -1.4669695 -7.0216084 6.3699536 7.0717144 4.3470025 -2.0227244 -8.354567 2.9799602 6.206807 -3.5422907 -1.0276656 6.2837048 0.9256924 3.420261 -4.404857 -0.97684646 -1.8365312 1.2205107 -0.9198669 -8.383676 2.510439 4.291753 -3.967893 -0.5730791 -2.0298488 2.948093 -1.829513 -11.240318 -1.0430772 11.545153 1.0739391 6.135 1.5545026 -0.3134831 2.607156 -3.7798362 -1.4766332 -0.41736135 -3.1146152 13.518806 -3.9398086 0.17705466 -2.5502505 10.52983 7.698968 6.6921453 -0.926998 -12.952106 -4.4464264 8.794685 -8.359145 12.297886 1.9854947 -2.5739307 8.084286 0.9834222 0.9215039 -9.195868 4.885386 17.526058 1.7918761 8.66274 -0.364299 7.9393735 10.843713 5.281409 -6.7193007 4.5922375 9.054504 7.4279914 4.256965 -2.4540358 10.527742 -9.412464 -3.5664322 4.415103 2.7920709 -15.385619 -1.6038253 0.53850436 -2.0237207 13.268853 2.26078 1.9592685 -6.9605594 -4.550238 0.17646915 -10.32619 -0.7693083 5.927394 -6.7977524 12.747317 6.26523 -6.356238 -5.651559 -1.609909 -0.18799374 6.535014 -7.3333645 0.820004 -2.0470815 5.1851163 3.150445 4.0884275 7.3532557 -5.208956 -0.7968333 -3.4504066 -4.00384 4.798239 -5.573867 0.9977081 -0.9929612 7.8058734 -4.9172435 8.481482 2.1213133 -2.8622596 1.7476567 -6.2246766 4.041095 2.1704168 -3.2327693 -0.12775314 -1.3255547 1.7645856 -5.050078 4.0596147 9.879888 5.3485394 1.9537389 3.1799383 -6.375995 4.0835495 1.4208125 3.1335301 4.3825026 1.5764424 0.8297009 4.1341753 4.192003 4.6629415 3.6913228 -2.5473616 -3.496686 1.7534326 -16.012234 -3.9420102 0.07703374 -5.851315 -7.6588407 -1.1100178 -9.097503 0.41254234 -3.8373282 -2.445305 2.7516518 2.2360015 4.2600274 0.47329944 -1.0115556 4.569205 0.8096719 1.308387 -1.4459677 3.6718507 -11.097395 -7.887335 0.057977557 1.873406 -3.5542881 5.979124 -2.0247257 -1.6334622 -2.305703 10.537928 2.3989222 0.9027404 8.836492 0.774701 6.110203 4.4712396 -10.571594 -3.7482543 -2.9893544 -3.3815675 -4.2134647 -5.967011 2.7482376 -5.9077477 -2.266617 1.2709286 2.0131557 5.896997 3.0524154 1.5734777 1.3411312 1.8220322 1.9270133 9.5283 0.9752618 7.8365297 1.8448683 -0.892232 0.04357004 -2.9388838 -5.740857 -1.972968 4.9042664 6.195915 -7.693893 -8.640839 -2.0866694 5.295984 -1.174379 0.44203597 -4.0344963 11.127956 -3.6423597 2.0234106 -7.2398252 1.3122187 -3.5843704 0.99916184 1.2043555	Precursor Z(1-) is the anion resulting from the removal of the proton from the phosphate group of precursor Z. It is a conjugate base of a precursor Z. It is a conjugate acid of a precursor Z(2-).
56935875	2.501169 5.5453615 1.0402005 -5.217198 -1.0542408 -6.207004 -2.8731415 3.0893302 -6.1270046 5.3427715 7.2630186 -6.9699426 2.8945048 1.6252264 1.0926387 -3.4258692 2.411509 4.783054 -10.129784 2.404118 -3.806465 -2.9865408 -0.49608457 -10.32571 -3.9709785 6.750766 2.2445776 11.449025 -5.804687 -5.375313 -1.3274906 -4.6301246 -1.6442307 5.8528013 8.760999 6.655272 -2.3352113 9.610822 -1.4475037 6.244171 -0.37106127 -6.860975 -0.5057337 -1.4910218 -8.957208 0.96578825 -1.1134998 1.8132876 -1.810797 4.259867 5.9502463 4.033047 5.687369 5.486779 3.066775 -4.895265 -0.5195317 0.37452167 1.1200905 -4.3383355 -0.20104724 -9.28702 -0.2697009 10.61435 3.1483812 -0.69746804 1.0109764 -0.013020113 4.538501 -6.0583844 3.2149696 0.016875405 -5.2015915 3.461156 -1.0132565 1.3454181 -4.1343346 6.7702546 2.3004143 2.1136773 -4.748245 -1.551079 1.4111817 8.001141 1.7906935 -1.4341111 -0.32269526 1.4149424 9.373083 -5.956705 2.3365836 3.8606868 6.5388265 -1.4452506 -0.67643726 0.0020486116 0.31309372 -0.06459245 2.6170037 3.515495 3.937543 1.8925176 -5.4685774 -2.0923228 -6.2641497 5.0721827 -1.2237598 0.7434891 3.952648 7.95964 -5.7375736 1.8977786 -9.718305 -3.3902442 -0.78993726 1.1069887 -4.076874 4.488748 4.9363775 8.857366 10.941079 2.2656684 -1.3692136 0.47514722 5.7661657 -15.295112 7.2772007 10.797009 -3.3982582 7.0500355 9.406291 -6.0157566 -3.5859182 1.8931763 6.606549 -4.249477 2.5236037 2.2172995 12.042367 1.8038937 -4.9074764 1.1528413 2.5579603 5.4567037 8.949246 -13.469599 -4.395149 7.872988 -6.9570236 0.33081305 0.366638 -1.5545326 -8.636467 2.573997 -2.5973964 3.017756 2.37133 9.268105 13.180684 -1.7227498 -10.1856365 4.6842556 -2.2803903 -6.009167 6.1522264 0.39519605 4.5932336 8.204719 -3.9266205 5.5950212 1.8922554 8.047765 -1.2780359 2.059945 -2.168194 1.198312 12.928662 4.5346627 -8.137065 -7.912344 1.6345866 1.3499833 -6.1312323 0.47264513 6.941374 4.2278786 -4.30139 -1.2530569 5.0112467 7.255797 3.377431 11.065829 0.20665133 -2.842141 0.9741519 4.6150393 4.863388 4.6624866 5.6171103 0.8729943 -3.3295162 0.9020666 3.0589402 1.5338737 3.4545846 -4.9928246 0.6570726 -2.918484 2.532469 -1.177174 -2.6813462 1.5047982 4.5701146 -9.194592 2.8510835 -2.5487556 -3.1892245 -4.3521657 7.217624 -3.4792123 -2.8171403 6.956195 -4.220902 5.250693 -14.7782 2.5371141 -6.4072394 1.5251627 -4.9592433 6.158791 3.483166 1.6153302 -2.326768 -4.6504145 2.2996519 -0.6635053 9.570881 -2.2263055 -6.7241735 -4.2614026 -1.8863256 -1.8837427 1.7244241 -2.6610909 1.588375 3.152543 -0.55593246 -2.2177708 -4.305016 7.5868454 7.4283915 0.7544355 -1.8566879 2.5895927 2.7077692 -3.7506776 8.047911 -3.5958126 -7.0505915 -3.5850384 3.238588 -5.6666403 -2.212017 -3.2441854 3.6187534 1.8318099 5.3613887 -4.313824 6.954282 -3.6662173 -5.1815653 -1.9798816 1.0792661 2.7301996 0.39519125 10.647308 -2.0952554 -0.67963755 5.3824134 -4.892646 -6.30305 3.2448885 -2.63551 -0.51415586 7.6139355 4.6523385 0.27033183 -2.3121855 7.4699907 5.3521748 6.26797 1.3981205 5.433813 -1.7184757 2.325163 -3.3821256 3.0849042 0.9769625 3.8005838 3.0511072	(8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid is (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with S-configuration at C-10. It is a conjugate acid of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate. It is an enantiomer of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoic acid.
135563722	4.3531857 4.9108057 -2.684091 -5.1613865 -9.470413 -4.281959 -5.3080683 -0.8198737 5.032008 7.6873894 11.248221 -9.185445 -0.5680296 15.015699 3.3139682 -4.215298 15.618818 -4.144507 -13.630607 4.4003873 0.030056834 -14.762953 -6.2872763 1.1230488 -8.183759 -1.053993 -0.69835246 15.405651 -1.523246 -10.274244 1.8730179 0.14979625 -2.7825193 7.6208143 10.319335 2.4428825 -3.77079 7.255487 -2.6174684 0.71636385 -3.8770986 7.158133 12.616236 -10.185703 -1.3579658 -2.8460455 0.028414115 -0.94540256 -0.31816474 5.0374613 8.942088 -8.950937 4.467893 4.4987807 2.762579 9.291493 -2.3925529 2.8848255 -3.8492932 -0.96633595 6.7530556 -6.0315866 -5.651541 12.986439 -6.5894213 -1.7151203 5.576189 7.531646 1.7688632 -2.1551363 -3.9862309 0.8199879 -11.32848 -2.8330426 2.7161098 -5.4844565 -4.220494 12.356766 7.2433143 11.0146 -3.5369387 -3.2730136 -1.5838342 10.27118 2.9438708 -5.1746097 1.1762724 -4.9909554 12.329331 -4.8891935 1.0167972 0.5281604 -2.5412524 2.422423 -2.0315702 7.657062 3.5362568 5.5143995 -5.922662 -3.3957524 2.2508807 -15.775444 -8.496461 0.8661881 4.9936676 5.0927367 -3.1854892 -14.652298 -3.8342438 8.435028 -7.4261656 5.6533046 -1.6659316 -3.994158 9.59322 -4.3646584 1.7772441 -3.2011814 4.691609 9.88479 4.2446084 2.497859 -2.9199347 -2.7839053 9.072637 -15.373374 12.261653 1.5013299 -1.0440261 9.060121 4.300322 0.54591155 -11.787965 3.6738389 11.825118 7.3024197 3.6969244 4.5973163 14.986332 12.759971 -7.31333 -2.1713572 -5.260124 2.6795318 6.1730437 -11.303363 -8.557048 6.3143444 -4.9326053 -2.370527 -4.6507225 -1.8542689 -14.382474 3.833074 5.7955146 -1.8372742 5.1558633 6.895555 8.624279 -7.0383105 -6.757277 4.186231 -4.3890843 -4.7961006 -7.3941026 -0.19911899 12.7634535 6.766309 -11.486281 -2.7865117 4.492555 9.718573 0.84722465 2.7321022 -3.6672065 -5.173456 1.5545001 9.91698 -0.9325095 1.192913 -2.5079868 3.6007562 -10.206939 -2.273198 2.2004027 -2.979756 -13.703429 7.8540053 2.5800064 1.8717605 8.635567 5.9685655 3.0283508 -6.193064 5.1421633 -2.1754847 10.415737 -3.651324 1.849693 3.5867205 -0.8042643 0.432879 2.8946865 11.411098 0.903432 4.1545973 8.734094 -0.23786508 6.8897123 7.5022435 -0.45279324 2.0354512 -5.184761 -7.9401417 4.0304723 0.47893637 -0.670158 0.42234212 3.5917444 4.6059084 4.76744 -4.9165435 -6.983772 1.3585501 -3.6865137 -7.567006 1.9930018 1.2291236 2.1374972 3.775568 2.5612407 6.454596 2.568756 -8.114209 2.1009898 3.0737555 3.1237905 -2.5113575 -3.7888353 -10.393267 -3.390207 2.3729758 -7.114753 2.0256338 -7.2405753 -5.956157 0.6507223 7.074519 -5.036155 -6.524404 0.7752358 1.6384679 -3.3730872 -0.7122841 0.6130183 7.612117 3.6740906 -3.1164978 4.878419 -2.577803 -6.0965223 -2.0092688 -6.820297 0.59026366 -5.0831027 -2.1043267 1.2225746 1.5758535 2.8372562 -4.264368 1.7448251 -3.0368736 -0.24901392 14.315483 5.8175435 -2.5226908 -0.041870594 6.0143585 -0.08273253 -5.7175956 -14.898113 -4.2520757 -2.9816992 2.7102785 1.1481348 -5.9568386 -8.16238 1.9072592 10.340056 3.8024194 7.614021 -0.36563426 16.323078 1.8737079 -4.3623786 -15.60813 2.2373343 -1.3640227 2.3335943 9.961934	Andrastin C(1-) is an enolate anion resulting from the deprotonation of the enol group of andrastin C. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin C.
6475570	4.3281407 5.716962 -8.053151 -0.8522716 -3.4388313 -1.6330032 -8.224645 2.3203578 -0.46346074 8.688322 2.9050663 -5.1166058 1.4053099 15.287598 4.542068 -1.034667 8.313682 -2.4821289 -8.720716 9.399217 -6.4867373 -8.714995 -9.161252 -4.389813 -4.3647995 3.2799628 -0.049051806 12.407722 0.5743498 -7.74603 3.156359 -1.2552254 -0.01209569 8.280313 9.848136 1.0291672 0.8211544 5.7589464 -4.0728884 0.55633277 -5.4852204 4.431741 10.426357 -1.7621381 0.51226014 -5.172841 5.149423 -6.24333 -1.3776364 5.7346144 7.699954 -6.635316 5.9336553 1.1480082 3.3987353 3.9016929 -0.32032722 0.5743969 -1.6702003 0.8023396 1.8344492 -4.7355103 -3.2576842 9.130673 -3.8363621 0.19159077 0.94477785 4.8587856 0.0025746822 -1.7175065 0.029466689 2.2227118 -3.6809986 -4.0619135 3.0049632 -4.7826896 -2.9543982 8.819194 8.615384 6.5204487 -3.1275427 -2.4325302 3.5402358 5.772827 4.1203423 -5.1699376 3.2848823 -4.235728 13.362285 -7.224702 0.18374014 1.2548498 -1.8908498 2.2182398 -3.9525464 3.3250496 -1.644233 0.40496013 -2.6244898 -1.8835094 -0.020169467 -11.652283 -8.058328 0.2658497 5.776513 2.2037933 -3.15334 -7.0511866 -3.85449 2.2818012 -5.1937556 1.1954056 -2.2125127 -2.2591968 6.3534827 -4.3611326 1.635347 1.6494178 5.106454 6.620997 3.8321252 1.3942237 -2.886747 -3.1695342 7.831309 -12.006111 10.908569 3.5374477 -2.9608307 9.495208 8.807627 3.4156697 -12.82225 3.8621535 11.18543 4.864399 4.807891 3.07059 7.5573635 9.584313 -4.125275 -0.7485287 -2.9842858 4.2029514 2.3598444 -6.127301 -1.6845641 4.4988465 -7.613364 1.2746477 -1.1436327 -5.039656 -10.322572 3.3162193 1.3198686 -4.935033 7.365128 2.2840424 3.557083 -5.90243 -7.0595155 0.99106365 -8.500931 -2.9108655 -1.9705352 -4.1063995 6.4474163 5.284117 -4.7553287 -2.0816963 0.32513586 2.372082 5.072501 3.3300824 -0.8493839 -2.7858949 -0.19226585 8.30695 -1.8899463 4.365829 3.2676032 4.114643 -6.202788 -1.6852663 4.926063 -4.259755 -4.87698 3.4507303 -0.8871042 2.5495732 5.8136344 2.9227238 3.6295943 -0.09356251 -1.7426656 -0.39443487 2.842484 -1.7035266 1.6291393 3.8603058 3.1577907 -5.971784 4.1540265 6.9140115 1.4211398 2.9138477 3.7476017 -3.4046874 1.424586 6.0170264 1.7251981 2.0522296 1.2073436 -2.3345175 3.1817336 3.5263083 -0.9384209 -1.9792081 -1.585789 -3.362103 2.6248507 -4.9978113 -5.9394865 2.0234032 -3.4477825 -6.8537016 -0.28481665 -0.2779214 -1.5439191 -1.8341551 2.88891 1.4797893 5.4118805 -4.5513854 3.0936542 4.035636 1.400319 0.5169048 0.34922323 -5.2877917 -4.827537 -5.3369813 -5.0727277 1.6757928 -4.4898047 -3.140659 3.481536 3.68183 -3.4307125 -5.4985504 4.2335796 4.610983 1.5298871 3.4960153 -0.2958104 3.8866947 8.611485 -7.0732956 1.6704388 -2.3233585 -5.883818 1.2421331 -7.588789 -2.1292837 -9.932118 -3.1466942 2.2278416 -2.325667 3.0319326 4.5700006 -1.6712942 -0.42046684 -0.8237159 7.9478025 4.5939293 -9.046413 0.2519338 1.6718756 -1.3113258 -5.736022 -12.728557 -2.4236748 -1.5167173 4.3347197 2.8633425 -8.916963 -4.657801 -0.58156234 4.6326084 3.6738899 -0.60815364 -3.0530171 10.681681 0.11309482 -2.410279 -12.950556 5.4842615 -2.4406338 -1.107229 6.7025356	17-dimethylaminolobohedleolide is a cembrane diterpenoid isolated from Lobophytum and shown to have anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone, a monocarboxylic acid and a tertiary amine.
76956996	-0.5255922 4.3960896 -3.6691384 -3.904219 -3.7063653 -2.6667027 -5.1399074 1.2512583 0.64130026 0.19455482 4.2749043 -6.531492 2.5437937 8.88094 1.7369858 -2.3329747 3.6692524 0.7417679 -8.905775 2.480156 -2.3047476 -4.0482163 0.5784011 -2.8930166 -3.1346562 -2.510153 -1.6004915 6.323839 -2.7535472 -6.696499 1.143075 -1.649759 0.38529688 6.80296 3.3671703 4.972051 -0.09053983 1.6679239 -1.7548871 0.30126843 -0.22653526 2.2910466 1.384825 -8.053667 -2.6475492 -3.6603525 4.471758 0.13293564 0.5751424 3.4973934 6.686654 -2.7119408 2.5771344 4.6416545 -1.397364 0.4522178 0.48612356 -3.844732 -2.5949254 -0.40069756 -0.28180623 -2.88836 -1.4397945 5.307043 -4.542193 -0.4605013 2.7757366 5.530349 -0.9852182 2.1033387 -2.11454 2.9331484 -4.7190933 -2.9909291 -1.1268897 -1.0973382 -4.8329463 6.2633076 6.9679365 10.51278 2.091207 -1.5252988 0.8753522 5.065624 -0.31923813 -1.2455288 0.6745521 -2.1131136 7.3305607 -3.049923 -4.1294813 -2.556887 -1.1856225 1.0112888 1.0200366 5.3605785 2.401722 2.9743035 -4.1686134 -0.35695535 -3.1224623 -7.2207584 -3.8626468 -1.5587074 3.8540573 0.03190717 0.8045434 -6.489345 -1.9086128 3.6401818 -1.7248455 -3.845384 -4.994103 -2.0749342 4.656206 -0.51700026 3.3348103 -0.14112368 1.3317413 5.0877976 2.7014203 -1.6980729 -4.7802677 -0.71055365 6.2689743 -6.6812506 8.187633 2.2016459 2.45365 2.5692427 5.459685 -1.1724215 -7.720735 1.6393358 6.285806 3.004396 -1.17727 0.097779244 5.4478784 8.320684 -3.5262482 -1.5298159 -5.9658656 0.16965836 5.1974463 -6.8061705 -4.4213223 2.0118785 -5.0481267 0.43492448 2.2878003 -1.6938853 -13.194207 3.6361403 1.3511345 -3.7564619 3.9968188 2.422309 1.8742452 -7.6457233 -0.42232317 -0.20695384 -4.6424236 -1.6189444 1.6709728 -2.916306 7.87317 4.776494 -4.5997615 -3.0907583 0.3391186 2.5877328 3.1121955 0.26609302 0.2985127 -4.8140483 3.0269048 4.6547723 -2.257171 0.2594763 3.7419558 -1.3916485 -3.0349023 -1.0649878 3.6449254 -1.8931426 -7.9070544 8.040576 0.14040515 2.040761 6.4488626 2.2618644 -1.0746887 -4.839102 -1.3873421 -4.398445 3.9257772 -1.471438 0.2831093 0.43499756 0.15364906 -3.2664192 1.3868501 5.6256547 -2.6025553 3.3335536 3.7514658 -2.427692 5.879948 3.5105183 0.57151175 5.050245 1.1840295 1.2309577 4.6685205 1.4125262 -1.1952126 4.6952863 0.65911025 0.17964499 3.329805 -9.263206 -6.0219374 -1.8166051 -7.5959682 -1.3290198 5.1577687 -1.740611 1.6091729 -2.88178 2.93774 8.659474 0.01737532 -4.7010536 1.8178548 0.72235626 1.3624916 0.8386861 2.7446609 -1.8924588 -0.14347821 -1.077219 -3.1489656 1.6159225 -1.7091846 -4.490875 3.3208025 2.703257 -3.7811062 -1.1632946 3.5646706 2.3248823 1.9219992 -2.944782 -2.81623 1.8104758 1.6954194 -1.5931259 2.683243 -4.5999575 -1.0802352 -1.6986678 -6.6121497 3.8074906 -4.06793 0.06395452 -0.002140969 0.6517945 1.0758977 1.7708946 3.1256344 -3.1747959 0.26015487 8.489517 7.071721 -5.10703 4.591271 5.274738 -0.8826038 -3.171433 -7.405319 -4.237447 -3.5603516 6.681728 4.521542 -2.2192476 -0.8366728 0.34188753 4.4434843 -1.4458855 3.9099154 1.661339 8.174244 -4.147558 -1.7714685 -6.943018 0.98268276 0.20378163 -0.16286638 5.6285877	Methyl 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate is a methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate in which the chiral centre has R configuration. It derives from a 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid. It is an enantiomer of a methyl 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate.
129626826	4.1777267 9.6163225 -1.1134503 -4.663407 -3.1457815 -8.93305 -5.442867 3.1341853 -2.06791 5.9069514 3.9450877 -5.310563 -1.0205938 6.0508585 0.23129651 -1.0747066 4.8108034 0.85361564 -12.408686 5.81462 -6.5534315 -8.465832 -5.7775493 -8.247857 -7.627168 5.4782443 4.316971 11.773246 -2.140261 -5.349187 0.3468571 -4.7259035 -0.43470457 7.8416853 12.379787 3.121836 -1.1339902 7.132737 -4.866204 1.993509 -3.2215164 -2.575736 2.7909415 0.5706153 -6.498292 -1.1260648 0.7050674 0.90230465 -1.654891 6.2790847 7.0314054 -0.7030313 7.339988 3.0059147 4.1191278 -1.0859696 1.513207 2.051976 -0.5097023 -3.220574 1.9236012 -8.166843 -0.18706113 10.727614 0.19091225 -2.4684749 3.5799422 1.8792399 2.6381152 -6.240485 1.9676238 4.3360972 -5.9076786 1.6519368 -0.39667106 -0.7899901 -6.2656074 7.805014 3.1732054 3.086213 -6.293624 -2.4439197 1.9571894 5.274739 2.4483147 -5.643762 1.5307882 -0.029093564 9.9678755 -4.888219 1.3049178 1.3668256 2.7891173 -0.40276298 -2.6345258 2.6781278 -0.8790715 -0.6502633 -0.6957245 -0.23364237 4.9909906 -2.3273296 -7.466953 -4.185481 1.0446274 4.633143 -4.6340647 0.7860447 -0.17418544 5.6154995 -6.2401247 -1.499502 -4.510657 -1.5167252 3.9947152 -3.6790192 -4.0087976 3.800441 5.9565396 7.3124166 7.843895 2.226023 -4.023118 -0.49985135 5.025917 -12.789696 9.237401 8.994435 -7.364115 5.381689 7.580242 -1.7626088 -7.0536847 2.5260327 9.391962 -2.0739446 2.6178782 1.7788476 10.231649 3.3363123 -2.493071 0.8042268 1.2723951 7.1351633 7.3101616 -9.023768 -3.2375655 7.6147428 -6.897753 1.6214238 0.8634153 -1.809304 -10.210942 3.2484124 -0.09078794 -0.85744774 6.257154 7.713499 8.986528 -3.431194 -11.758756 3.5342398 -2.258006 -5.897783 0.87771523 -1.9155346 8.726869 6.6402154 -4.8739576 2.442762 -1.1856052 7.5540833 0.8604304 0.3160341 -2.173802 -0.3776604 8.324397 6.778604 -4.0987277 -3.726203 1.3205818 1.4350064 -8.825713 0.861465 5.5784984 1.5258837 -2.4363356 -2.2639482 4.778444 5.9939184 4.756373 9.826291 -0.03790681 -2.5623143 0.070415944 4.9488416 4.7718706 3.1083696 3.8338082 2.0317247 0.7105341 0.021031408 3.5941656 4.6182027 4.4557085 -2.1349216 0.09585295 -3.9613647 3.0469067 0.7779759 1.7449582 0.4115076 0.32245904 -7.01305 0.8987943 1.1535133 -1.2822835 -4.3803926 3.1262681 -3.6855602 0.21239698 0.12462566 -2.273466 5.1270123 -10.339748 -1.4873266 -5.83923 1.7547711 -2.9522035 4.3790364 3.145647 0.33649027 1.5132377 -1.6825716 3.5106397 -1.7669847 7.243644 -0.71186966 -4.461417 -5.606029 -2.5949259 -3.2659533 -0.6354762 -2.7217286 5.080231 1.5625503 -2.247897 -0.7906014 -3.5974128 0.72664946 7.7129507 2.3031332 -1.2517027 4.961798 2.3250453 -1.0473201 8.582113 -4.962217 -5.845829 -0.86085105 0.9638845 -3.6961923 -2.434518 -2.7080386 -0.036084943 1.943604 5.652141 -3.7330358 7.1937876 -1.9263834 -2.52282 -0.7952817 0.12868106 2.0009894 6.755209 6.938102 1.1458338 -1.9782104 1.3669407 -3.9063191 -7.7993565 0.70834213 -1.0453857 2.0447016 6.393375 -1.8116289 -5.801109 -2.1899242 8.335501 3.9671493 4.2765303 -0.33308682 9.825383 -3.3959677 -0.45910245 -8.553155 2.826498 -0.88588595 3.8448544 3.5213428	19-hydroxyprostaglandin I2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin I2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin I2(1-). It is a conjugate base of a 19-hydroxyprostaglandin I2.
107908	1.2882214 1.1940445 0.7279241 -0.14763013 -1.5949662 -0.47420675 0.25750113 0.7883066 -0.09366734 1.5430161 2.2468157 -0.6051414 0.38390738 -0.04753469 0.30653724 -1.7163476 -0.8088018 -0.2902013 -0.87580985 0.597888 -1.7242346 -0.5021843 -1.8305352 -0.2562236 -1.5930111 0.3173041 -0.7308461 0.24063443 -0.39463598 -1.2816902 -1.3453557 -0.60349214 0.55561453 0.6041505 1.0337108 -0.0012383498 -0.17929496 -0.015290249 0.45354667 0.8872659 -1.0103503 -1.1814144 0.23930493 0.1038066 0.22902438 1.3117536 0.9811604 -1.3049831 -2.1749787 -1.9585856 2.2853675 -1.1536582 1.2682273 1.3764789 1.0668621 0.40963507 0.10149933 -0.6308854 -0.7185583 0.2501263 1.0100052 -0.60742474 -0.32606214 -0.25088814 0.6159074 0.6732846 0.87130684 0.12789834 -0.23953888 -1.2180232 0.40897995 -0.24522899 -1.5331411 -0.92512417 -0.9718051 -0.63123596 -0.26641688 -0.29073125 0.66226596 -0.08956507 -0.4059525 -1.3065957 -0.9279999 -0.14564787 -0.39170521 -0.49268863 0.50313705 1.449106 0.6260895 0.47651497 -0.17842045 0.24495798 -0.62693036 -0.50743634 -1.1510704 0.54554224 1.9231313 -0.84251505 0.35509598 0.4808075 1.4116436 -0.2109752 -0.5189472 -0.21473706 -0.99683785 -0.27569073 0.5682498 0.02950932 0.81164795 0.6846503 -0.97721004 0.31287983 0.17857777 -0.15461351 0.9320555 1.5639304 -0.512238 -2.1217642 0.67248434 0.066496685 1.52291 -1.4008646 -1.4868153 0.19437505 -0.3885342 -0.6022883 0.69032395 0.8232556 0.93565536 0.366942 0.08352134 -0.81367755 -0.5501644 -0.28459662 0.33834514 0.35332426 1.9695362 -0.39012617 0.86846614 -0.6542835 0.4554452 1.1144813 0.34317887 0.704592 1.0020071 -0.44765565 -0.4471754 1.910625 1.1794058 -0.24516077 -0.13400531 -0.17362878 -0.81231385 -0.8055318 0.47470048 0.46165103 0.115742296 0.10528018 -0.45610383 0.93767923 0.13012716 0.7147174 -0.87411386 0.57212526 0.46505994 -2.0078368 1.3698821 0.57894254 -0.6702277 0.78598195 0.5824656 -0.14902072 0.017550252 -0.054687615 0.7221138 -0.7815422 0.80536664 0.5610217 2.1393323 0.00031477213 -0.33707708 0.6332468 -0.37999675 -1.2785232 -0.8492963 -0.25532717 -1.2359155 0.81458527 1.0118935 0.36202517 0.95387304 1.8632817 -0.18529223 0.43747982 -1.5748897 -0.043244854 1.0798824 -0.6850569 0.13099137 -0.26434264 -0.9059936 -0.36705408 1.2580286 1.6554917 0.30235413 -0.2522952 0.32990322 -0.23017648 1.1086812 0.43399772 -0.93469524 0.95933074 0.52471614 0.37338725 1.1896368 -1.253736 -0.2808893 0.2058061 0.67116505 1.3092886 1.0012331 -1.2997988 -0.34110126 0.83115375 -1.3374041 -1.101154 1.1138932 -1.532754 0.009053491 -0.4871596 -0.042528734 1.2951639 0.68317556 0.29565838 0.94424313 -0.29429775 0.11702491 -0.4361787 0.8726744 -0.26579762 1.3366102 -1.2814668 -0.85874665 0.15857027 0.112857364 0.092660025 0.9389093 0.8991977 -0.45722592 0.2845116 0.26079237 0.08865298 1.0533702 0.88130784 -0.18521973 0.06244989 0.16545525 -0.71798134 0.5621181 -0.79828006 0.82824206 0.33685327 -0.2782627 0.014501605 0.036823902 -0.3264885 0.0005800873 0.31298614 1.3231357 0.5622666 -0.11273369 0.99253833 1.6581155 1.2073649 1.125673 -0.24366699 2.0377545 0.00028584898 -0.66450226 -0.10217029 0.50199556 -1.1355355 -1.7847408 0.06753988 1.5182275 -0.8372743 -0.32925487 -0.073870316 -0.4338231 1.001288 2.4570885 0.42516452 0.09958257 -1.0692934 0.7901064 -0.5770642 -0.51330245 1.511653 1.2816647 -0.79201615	Phosphite(3-) is a trivalent inorganic anion obtained by removal of all three protons from phosphorous acid. It is a trivalent inorganic anion and a phosphite ion. It is a conjugate base of a hydrogenphosphite.
72193717	9.1282215 29.371815 5.20184 -10.628445 4.6732464 -29.57408 -9.437492 13.608741 -6.0353155 21.045088 29.275082 -19.472536 3.5009847 12.111621 9.111976 -9.896307 13.78026 5.371607 -44.36492 18.068913 -18.58254 -17.711166 -16.929998 -22.642164 -22.229538 10.879052 6.50722 28.822433 -10.817111 -18.745647 0.5857357 -5.646183 -2.50233 18.56025 34.241287 15.3819 5.1396694 25.797863 0.11336607 7.428939 -8.789128 -8.430622 -8.359066 -8.656766 -26.40078 3.468734 7.702854 1.8867118 -5.566192 14.573618 28.424608 6.6637015 19.38683 15.900151 20.084734 -10.394874 0.40095136 2.1175225 -7.8401456 -18.010954 5.7424664 -21.736265 10.818924 28.329916 -2.491391 0.18434826 8.898617 1.649725 9.618851 -8.277989 6.02814 5.1193843 -23.899626 10.138923 -1.150253 8.349971 -20.617422 18.837822 10.966819 9.27657 -11.733936 -6.7004886 3.2500749 21.023607 4.719281 -4.416979 10.189812 4.471228 26.598743 -19.306417 -2.3010166 -0.40236443 16.01731 -0.29334602 -9.176144 -1.156237 11.769691 -1.1403186 6.4568357 6.407963 14.361113 9.41834 -17.222319 -3.4798682 -7.7683287 3.2952836 -0.5924295 2.4889972 11.787945 28.458382 -22.601734 -4.7235537 -23.78892 -8.610352 12.242012 0.19618884 -13.44148 11.638233 19.838804 21.465992 31.181238 -1.3603742 -18.595673 1.0934637 22.166681 -40.163292 38.102924 29.52351 -12.29315 32.027485 22.281925 -6.947325 -22.21665 21.304852 34.978462 -5.7464814 10.674119 -0.565164 36.673416 21.19286 -3.6990383 -6.413694 8.675726 20.522638 34.953964 -36.607822 -9.545987 35.083893 -31.069836 2.0836112 14.171926 -2.689587 -34.25056 6.6662493 -9.674561 7.1487865 17.798908 28.557423 36.910236 -15.814693 -23.37215 7.7894444 -21.933527 -13.621432 18.82211 -8.935787 31.102499 21.307331 -17.52562 2.6860478 5.020782 18.481995 12.327289 -2.2005312 2.1771119 -2.4909616 35.114574 11.159662 -7.795248 -7.00587 1.0260979 0.78579485 -10.718498 -2.7305732 22.955603 3.1049647 -6.2131066 -6.8295536 8.023772 4.772251 16.767925 21.17417 5.1567545 -6.6504345 -0.4461455 15.2042885 10.288684 -0.4876431 3.437664 1.3139733 -5.126879 -7.588115 14.080158 13.537078 8.478744 -1.5248365 2.7941594 -11.119958 15.6126375 9.208946 1.426807 8.518935 8.778402 -5.435875 4.833036 8.082809 -1.3699188 -0.18087709 17.172644 -7.103888 -8.042634 2.3293056 -13.145012 11.102452 -32.30307 -3.9482698 -15.920565 -0.7459697 -2.779673 3.4985762 6.825279 14.154469 -6.1166153 -11.223521 3.5721772 1.8183564 27.435246 -7.43277 -13.376551 -13.73423 2.7880094 -0.76062256 0.6374781 -7.887632 11.647358 4.0252304 -3.4194648 -7.989395 -8.118034 13.025268 23.961565 11.340453 4.138889 3.3534997 2.514414 1.4745697 15.239624 -21.3988 -15.4004345 -7.8598766 2.472814 -13.432883 -9.319521 -6.956506 8.11997 -1.1433553 17.688906 -0.95765716 18.08985 -8.664586 -4.9003224 3.9998708 10.054656 -0.8436893 19.343054 19.676065 -3.5457487 -9.730852 9.151422 -3.0718508 -5.91343 2.5156848 -11.390168 5.4469113 19.466742 -0.2174493 1.2940269 -12.478549 15.463704 2.2324486 16.034899 -3.081395 19.846529 -8.014857 6.924277 -17.639282 -0.93465245 9.844775 5.7029886 7.743238	(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoic acid. It is a 3-hydroxy fatty acyl-CoA, a (S)-3-hydroxyacyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA(4-).
24148538	3.0105877 6.9176083 -1.4647638 -1.8174244 -4.5750747 -6.0082173 -8.147481 -1.9776944 -0.30208313 5.5617685 5.343603 -3.8547251 0.17341857 8.351763 3.492599 1.4694217 9.226581 1.4407701 -5.9727497 5.523179 -3.1375172 -3.158034 -4.820108 -2.728966 -3.2971177 -0.6196583 -1.412542 9.001331 -2.1351368 -4.677313 -0.08593655 -2.1196826 -0.020293295 5.6049595 4.143999 -0.4031744 0.069305174 5.2279854 -2.02405 -0.96687496 -4.1724324 4.3623815 8.9136505 -4.555163 0.0068889856 -5.2019176 2.508709 -3.1097965 -2.8029993 1.0840825 7.9712844 -5.1403337 3.7353272 1.1440501 -1.3911041 4.415471 -2.3549347 0.9187103 -4.5375695 -0.87202936 5.1962395 -2.626685 -4.8779917 10.240503 -1.8139675 -2.9467244 -0.62115836 2.7656384 0.6239624 0.4945808 -3.7073946 3.2264602 -4.4853845 -0.5024784 2.836658 -3.1611874 -1.9201384 8.920185 5.6250343 8.076561 0.10502507 -3.3840814 0.45617938 6.9866576 1.4067152 -6.7153683 2.2434144 -4.403154 9.835637 -3.0329528 1.2533548 -2.0737038 -1.92903 2.311137 -2.191563 6.213625 -2.134926 0.40714502 -6.3228693 -2.6763983 -0.25026757 -6.983911 -6.183983 -0.74081194 5.5489497 3.4319782 -0.16697578 -10.132245 -3.4751902 7.30776 -2.3944447 -1.2223898 -0.69471556 -0.73830676 9.813135 -3.7436738 1.4017969 -0.3664234 3.5195224 3.2463033 0.32817978 0.22761309 -5.279105 -0.14297198 9.840869 -9.875473 8.140069 3.259481 0.7056273 6.5519967 3.126112 -0.29437804 -10.741888 4.5692906 9.484229 3.8739104 0.9081432 0.5632309 4.588243 6.426616 -2.8572764 -0.70891714 1.220523 1.9543798 5.5001454 -4.764781 -5.617905 4.6294904 -3.1079748 2.6670685 1.5061705 -1.6210072 -8.474036 1.7500365 0.5386763 0.1925906 3.285551 3.1810834 4.083911 -4.873056 -4.1205435 -1.053872 -5.9415283 -1.4545944 -2.8029406 -3.3496008 12.118717 4.650456 -8.73955 -2.9102356 -0.6841173 2.1570036 4.2392917 -0.3437133 2.1233072 -2.5812814 0.8199376 4.7222333 -3.7438996 3.147017 1.5945919 2.2013073 -6.266062 -1.777771 5.4193473 -2.7419267 -8.667678 5.5542555 -0.15051684 2.0823402 8.528849 0.83836037 1.958144 -4.3539944 -0.8623784 -0.0649977 7.96415 -1.6254466 1.8980448 2.6778698 3.7598982 -3.079506 3.1147537 5.400288 3.9321358 3.5116158 4.365525 -1.8867838 3.7784712 6.4429927 0.33971307 3.0833142 -0.679942 -3.1468685 5.447675 0.5478352 -1.5854868 -0.71876025 -0.5878144 0.55993557 7.409267 -9.150009 -2.5031295 -3.4021137 -6.4262295 -4.8471026 1.6900532 -1.572643 1.9819673 0.77392805 3.4221015 6.4983916 3.574278 -3.6076806 1.022911 3.2569733 -0.9152413 1.3680065 -2.021352 -5.337909 -0.07689251 -4.125031 -6.563881 2.3228896 -6.593505 -5.0426383 1.6766124 2.818415 -4.944042 -2.5799136 4.62737 3.7602355 2.0233433 -0.54260826 -0.20179439 4.8430033 3.090676 -4.7153273 1.0268818 -3.7263317 -5.4364023 -0.8870329 -6.9044623 1.1313473 -6.560867 -4.039549 -1.4575317 -1.4053106 3.246182 0.85562736 1.519167 -1.9292319 -1.8010758 9.240957 8.5035095 -5.445105 0.121956706 3.5012848 -4.3662944 -3.5377 -10.798963 -4.9348674 -7.646339 4.7646613 2.6746705 -4.587408 -2.7685528 0.005950853 5.0226517 -0.9013098 2.8759108 -1.3441452 12.190699 -0.54279935 0.14322212 -7.5301676 3.043464 -3.3423371 0.86247575 6.7303514	Vindolinine is a monoterpenoid indole alkaloid with formula C21H24N2O2, isolated from several plant species. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester and an organic heteropentacyclic compound.
448051	1.8526704 6.7755585 -2.0948853 0.095767945 0.17254236 -5.8860254 -1.7059532 4.394233 2.9192932 1.4032384 3.8182411 -4.4554844 -1.0475167 8.868416 -1.2027119 -0.13590261 3.3642757 1.0340259 -9.65507 6.6915 -5.563757 -3.460197 -6.4684734 -2.6718576 -4.658952 -0.16751765 -0.87152165 6.646109 -1.5492834 -3.9710512 -0.4652804 0.5641467 2.1987774 3.383137 6.887295 1.6367171 2.3472154 3.3863292 -1.4313813 -1.5450262 -2.6302834 2.8118775 1.7532624 -1.5784253 -4.70457 -0.63952434 3.3032598 -0.7327581 -0.53289664 0.43472004 6.5892496 -1.575047 1.000859 1.8751783 2.061884 -1.6065601 -0.7523245 -2.2201183 -4.436262 -0.9492588 0.45124778 -1.4512429 2.408864 5.627077 -2.7592661 1.7519376 -0.8599057 2.620212 3.0721908 -0.5545026 0.3099662 2.7921493 -3.99826 1.5361397 -0.15337557 -1.59642 -4.674768 7.0482783 3.1792195 4.192444 -2.898799 -5.58508 2.0608659 2.9058661 -1.3535986 -3.4504998 5.3446116 1.6592895 7.508463 -5.266603 -0.9400912 -3.052877 1.28552 1.9175622 -3.073007 1.6893978 1.764075 -2.9569995 -0.26836133 -0.24174127 0.56087315 -0.008510411 -7.500838 -1.2691443 3.2461584 -0.47849908 0.51808727 -2.9622355 -1.1834838 6.9011507 -4.112598 -3.1951423 -0.13004562 -0.07436619 6.844693 -2.4497037 1.1392369 -0.6047828 4.4301834 4.1131535 3.3181853 -0.14510308 -9.936303 -2.324243 4.1814 -6.094653 8.847489 4.3889823 0.11562511 6.4670386 4.346939 1.674916 -8.656879 5.3879375 11.226048 0.87294126 5.7877293 1.3485142 5.9484897 7.0255623 1.2875489 -0.68489134 1.2428647 4.337499 8.457191 -2.7552326 -2.4631035 9.568482 -4.0165315 1.5504644 5.310542 1.2371595 -9.565585 -0.4220859 -0.45159218 2.3195744 7.6888657 4.092087 5.386494 -4.7396474 -4.5988975 -0.38097832 -10.308499 -2.5421488 -0.44283104 -6.5232244 11.9751625 2.9273968 -3.9965813 -1.7806766 1.0231714 0.37883493 5.520181 -2.679495 0.59965855 -2.382529 5.067828 2.1887689 0.5486018 3.093413 0.32744738 0.1588518 -3.6695285 -0.3433239 5.1861563 -2.4021244 -0.003921151 -1.0736684 0.73047245 -2.2729347 7.49166 3.3007379 3.1574538 -2.8358397 -2.8467002 3.8864303 2.5845218 -1.8705994 -2.7678947 0.3866176 -0.7520615 -4.461762 4.1426725 4.733574 4.957478 4.2099986 1.837521 -2.2685752 3.2478466 5.2453213 2.1772544 1.101052 -0.5255195 2.1935084 1.8905554 2.4859061 -0.5330305 1.057704 0.80924535 -1.737803 -0.70715576 -7.5306587 -3.1483836 0.14075267 -3.425446 -4.562354 -2.4697301 -1.9019568 -0.65255827 -2.5073268 -0.07695268 2.2891316 0.9266297 2.185474 -3.0062819 -0.84310806 3.7902284 0.49987203 -0.94000876 -2.0473368 0.80855066 -5.489647 -4.2837906 -0.4782929 1.266218 -1.9267747 1.4772165 -0.5952055 -1.5700843 -1.2362809 5.218252 2.5839508 2.4387412 1.5587311 -0.82538104 3.9250786 1.398544 -7.399454 -1.4201857 -0.016759053 -2.6294534 -0.4820082 -3.9467576 0.7458471 -2.4550383 -2.9826472 0.51619333 -1.8546953 1.4657449 0.20365015 0.78302133 1.1113813 0.9617605 -0.06143236 7.531556 1.5342336 0.70459414 -4.7309856 -1.769867 -1.7659771 -1.5504811 -6.528191 -3.9978304 0.82653373 1.8276795 -5.83727 -1.7955155 -3.47444 2.8072224 0.5673197 0.00036126748 -3.2252164 8.328304 -3.0367854 0.40247083 -4.925645 -1.6345412 -0.7830687 1.4613518 3.8536932	({[(1R,2R)-2-(uracil-1-yl)cyclopentyl]oxy}methyl)phosphonic acid is a phosphonic acid consisting of 1-cyclopentyluracil having a phosphomethoxy group at position 2 on the cyclopentyl ring with (1R,2R)-trans-stereochemistry. It derives from a uracil and a phosphonic acid.
129626682	3.378484 5.9252853 -4.1186876 -1.719192 -2.622939 -4.3164268 -5.7816896 0.34385866 0.49305108 5.0199695 5.2541823 -5.623863 -0.31320632 10.260276 1.5682619 -0.1463351 7.4170256 0.04791172 -7.0950265 6.158909 -4.816458 -5.00461 -5.5990868 -3.7662938 -4.440778 0.48947847 -0.5136609 10.59205 -0.72813785 -3.7825637 1.2135817 1.7237369 1.5861983 5.764376 6.7687273 1.3930917 0.19733682 3.0860848 -1.8559076 0.049017236 -4.874366 3.5802794 6.9616785 -1.8721386 -0.66073865 -3.6006129 4.972085 -3.000382 -3.070559 3.6803226 5.552075 -2.213364 2.7647166 1.6003342 1.018868 4.525639 -1.1692753 1.6342419 -2.2605364 0.8108962 2.156623 -3.0641785 -3.389451 5.4293976 -3.5765386 -0.17528148 1.2142951 4.227208 0.88210785 -0.43337142 -1.807391 2.8178997 -2.8469083 -2.225059 2.7911766 -4.6766424 -3.839798 8.054941 5.884864 5.34628 -1.5928605 -4.449432 0.26778227 4.8896384 1.584633 -5.097005 1.0016452 -2.4214053 9.597323 -5.398178 1.7159038 -4.039148 -3.1427937 2.5345023 -2.4000158 3.2787476 -1.094747 -0.71675974 -4.6427727 -0.71914905 -0.3238629 -9.107161 -7.931956 -0.8227266 6.303364 1.5412594 -5.088159 -6.378838 -4.2700047 6.099567 -5.308524 -0.03607229 1.7721694 -2.053177 6.849098 -5.452223 2.1691363 0.46419144 3.6480837 6.764684 1.8461213 0.8305656 -4.4636793 -3.2792513 8.423365 -7.2415013 9.552577 4.2266097 -2.6056886 6.60618 3.924826 2.2278275 -9.692032 2.0410023 8.821366 3.716157 3.606755 1.7122332 6.3398037 7.41923 -4.805641 -0.8251002 -0.5368697 5.1829014 1.7180635 -3.1689858 -5.205781 4.1358805 -4.7545652 1.3966885 0.19647485 -2.8164191 -7.049541 1.1134108 1.819459 -2.1508386 6.0061016 1.4568846 3.110854 -5.5779576 -4.5555162 0.23566353 -7.1001997 -2.422984 -5.3429017 -4.238784 8.071153 1.7451319 -2.8193688 -2.6441205 -1.4924829 -0.5919479 4.0810914 -0.050862893 -1.4275887 -2.5675511 0.018522948 4.896355 -1.7888706 3.789292 1.958045 2.4435422 -6.088834 -0.7000864 4.6333895 -1.0759655 -2.494253 1.0380294 0.4529588 0.84629756 7.495829 2.069922 4.36407 -3.8191807 -1.503526 0.2144141 4.7199283 -1.0448235 0.8290948 1.1513402 2.782135 -3.3820746 3.4974344 5.842568 3.2477071 5.3937993 2.5424943 -1.3316853 3.166224 5.0558 -0.20839517 2.3765306 -0.31926778 -1.1484233 5.442686 3.3407292 -0.27375978 -3.1227834 -1.5080357 0.4697438 4.380015 -7.9109273 -5.786542 -0.11844672 -2.0596173 -4.2080975 1.4563949 -1.1982312 0.32010648 0.22493857 -0.48921102 1.9961506 3.5809994 -2.325954 -0.12733646 2.9196446 1.4546566 1.0838679 0.98455507 -4.137643 -3.2178717 -5.548466 -5.3562436 2.1225688 -4.893966 -3.1024437 3.30245 4.392336 -1.7307092 -2.791004 3.7433777 2.9999523 0.3213568 1.5990866 -2.671268 4.9226866 6.0670195 -4.5862346 2.1069784 -1.9266858 -5.6064744 -0.67079604 -5.650817 1.8221723 -8.459147 -4.069324 -0.54811484 -0.9851242 3.2103412 1.4337273 -0.55831623 -0.29442692 -1.105107 8.682396 7.9399056 -4.1271973 0.1163623 -0.567187 -3.342331 -5.304809 -8.761757 -5.6448207 0.21770284 3.151966 0.782328 -6.8375554 -5.109008 -1.4516095 6.982378 1.3784757 0.656865 -2.5525923 9.315757 -0.31214318 -1.2469102 -7.5972037 2.6917748 -2.473535 0.33243424 5.5105305	Pyridinestrone-3-carboxylic acid is an aza-steroid that is 17-oxoestra-1,3,5(10)-triene-3-carboxylic acid in which the carbon at position 4 in the A-ring has been replaced by a nitrogen. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It has a role as a bacterial metabolite. It is an aza-steroid, a steroid acid and a 17-oxo steroid. It is a conjugate acid of a pyridinestrone-3-carboxylate.
70678754	-7.595172 6.1018367 -10.6402645 -2.034442 -8.101047 -10.9282255 -3.1011531 3.4403358 1.9133133 5.283157 7.321015 -14.99884 -2.2197356 13.705155 -0.65100014 -4.704101 8.606748 -3.215607 -24.223326 5.987694 -11.439801 -17.896162 -7.857894 -5.899175 -6.9212213 -1.548809 3.3953707 18.047205 -3.4338484 -12.045358 5.991451 -11.218739 -0.59239405 12.545384 15.814579 9.514807 -1.697394 2.8323927 -8.341769 3.0585237 -2.9653168 4.0287952 1.0941969 -9.061038 -9.141976 -12.181679 7.006106 0.9965155 4.0274277 13.901299 14.835126 0.121352166 10.883262 7.9507318 0.87172556 2.360455 -2.5906615 -1.1688802 -4.424838 -2.3218455 1.3731084 -6.2236433 0.6769339 12.73391 -8.001096 3.1933696 16.804018 15.257549 1.7065681 -0.96841836 -3.519017 2.287107 -15.660028 -2.4449701 0.54347897 -6.9349327 -13.278056 18.375519 11.35497 17.431866 -5.083181 -4.142311 2.5066407 12.028991 4.7095532 -8.490554 2.5386004 -5.8664637 20.776361 -9.34788 -4.2652283 -1.8927875 -2.2733686 3.6207576 -7.9909306 9.219725 4.853985 7.9661417 -4.5138206 -2.0234838 1.2860721 -11.535445 -15.309362 -0.22922195 10.548701 2.7808435 -3.2822137 -5.9585547 -3.733238 6.779272 -12.251405 -6.6741033 -11.709818 -5.840406 10.959762 -4.322798 2.618434 3.661958 8.172128 14.295357 6.531802 0.22240505 -10.479048 -3.831092 13.546311 -20.103338 23.942196 8.576246 -4.169969 11.053353 16.756681 -1.509756 -18.580988 12.172548 19.562878 2.0803454 4.1666756 1.1848668 14.167966 16.350918 -4.337341 -7.201757 -7.609176 9.885446 16.200144 -11.355039 -6.693173 11.123644 -13.559823 -8.801057 4.98015 -6.5703025 -29.242271 9.856158 1.7156203 -10.097033 14.803597 2.5714242 7.4231367 -14.69634 -10.561803 3.9455912 -12.523707 -7.284223 6.5643916 -3.429889 24.45336 14.306865 -14.922325 -13.7343025 -1.0274801 14.771521 10.639384 0.31933266 -7.500909 -10.342014 8.40874 14.789721 -7.692426 -1.9892699 -0.20930246 0.8931024 -11.676657 -2.9813416 4.4798565 -4.823839 -6.346386 9.651166 8.25722 2.8925822 7.026025 6.577321 4.492233 -1.0304414 -0.2782149 -1.3906902 9.453327 1.7618593 2.4002023 5.3251753 -3.5123937 -12.142566 4.8269563 20.480968 -0.8055244 4.0486465 5.5934396 -7.466372 7.585898 2.1754386 5.2862086 -1.445528 2.3953166 -5.5882688 1.2842705 6.1186504 0.9557494 0.9301937 -3.422301 -3.0493555 1.7428 -13.444753 -11.618709 3.3009048 -14.769942 -5.477119 0.62620836 -0.92449653 -4.6642857 1.9641924 4.7640057 8.546057 2.90445 -2.3910637 1.426137 -2.958573 4.6655064 -3.3710206 -2.355239 -8.750921 -7.0326633 -6.485745 -6.371928 -0.7873042 5.2145944 -2.617475 3.182388 0.35329255 -9.176915 -5.8242865 14.933665 9.111384 -2.509002 6.888051 -6.4555235 3.2166033 9.987144 -8.197761 -0.43836626 0.46520633 -4.024567 -6.680931 -10.926555 0.48188606 -7.2661495 1.4718016 4.7977557 4.0063086 10.08359 5.656552 7.5825434 -13.31847 -1.1301392 9.684242 11.988393 -3.3566406 7.0141335 9.000329 2.6037545 -3.672632 -25.895235 -3.4962473 -5.940071 16.51532 15.152364 -7.11859 -8.945275 1.4506394 17.70391 3.7556622 6.6480575 -5.077338 20.962791 -7.767734 -3.7221513 -20.127863 3.3856232 -4.9136906 -4.0792813 11.5354185	Cyclodepsipeptide 2 is an 18-membered cyclodepsipeptide having a 3-formamido-2-hydroxybenzoyl group attached to the amino terminus. It is isolated from an Alaskan Kitasatospora sp. and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a member of phenols, a member of formamides and a member of benzamides.
126517	-0.5841747 3.3318741 0.28278935 -0.3956334 -1.2309544 -5.5506916 -1.1923816 0.07572747 3.8948305 1.7189316 0.02747723 -2.0853505 -2.325695 4.5075545 0.838307 -0.0030946732 3.277863 -0.9531551 -7.780656 3.4672916 -1.705914 -5.24557 -3.4332666 -1.7033389 -3.07053 -0.4693468 -0.36439794 3.7530484 0.46391842 -1.3129821 1.3702071 -0.95826477 1.9687053 3.1912441 5.717509 0.7097153 -1.5790157 2.7012405 -0.94971055 -0.22971246 -3.7803946 1.0383507 1.2575873 0.31518415 -1.0654827 -0.5474937 1.2703005 1.3338553 -0.97413766 5.6333294 3.0593648 -1.5955906 3.1681645 0.4363001 2.5143895 0.6974493 -1.4319396 1.6670674 -1.233513 -1.0374684 1.2774332 -3.0324361 -0.81847095 2.4131215 -1.220797 -0.756274 1.662591 2.9496162 -0.41055912 -2.541714 -0.28838405 1.6233264 -1.290553 0.744115 0.8651021 -2.5227532 -3.8973317 5.0572653 0.31312472 0.5268806 -2.0846584 -2.7618303 -0.47236723 0.511803 0.6687645 -1.2657545 3.157887 -0.25974578 4.326752 -2.746577 -0.15981363 -0.42473042 -0.20324208 0.38523874 -1.7852119 -0.47720337 1.8420789 1.5865052 -0.9695903 -1.6358478 2.3057513 -1.2620052 -4.7509947 -0.9026572 3.947277 0.97068447 -0.4080059 0.69371974 0.18599698 1.7714429 -3.1605525 0.7171927 1.8038082 -1.1661547 5.787854 -3.2720816 -1.8803443 0.3864648 3.5448716 2.8285952 3.1936445 0.61410815 -4.799417 -1.6670216 2.213405 -5.8321614 5.0472975 3.1109674 -3.520604 2.6744156 0.47918174 1.9333401 -3.647166 3.2131433 7.084233 2.3428254 3.4027152 -0.18000215 4.7402096 4.833803 -1.4351053 0.59809816 0.79383475 1.6998463 6.0501084 -2.042167 -2.717902 5.167837 -4.117202 0.2257954 3.196715 0.22629616 -4.3127985 0.97380406 -0.5409631 1.4825404 6.01311 2.325582 5.042356 -1.905739 -4.629644 0.7673804 -2.5348172 -1.4091567 0.64107645 -1.5987939 8.749629 1.6666087 -3.2246723 -0.8356074 1.6135814 3.59783 3.0721202 -1.6609354 -1.3273637 -0.4940781 3.1961303 3.2844596 -0.52163124 1.1086199 -2.9183428 0.2041142 -4.402694 -0.10073152 0.5898681 -1.4147694 1.699301 -1.6133531 1.3895687 -0.42997432 2.5841436 2.0363472 1.3485307 2.0601819 -0.46275347 2.5982745 1.5006745 -0.2783192 0.06491657 0.8660085 -0.12844491 -1.0684748 1.6329916 4.2058015 2.0331612 0.89414865 -0.023190118 -0.44920838 0.6112418 2.6997237 1.4941876 -0.32864678 -1.7586318 -1.683108 -1.6979909 2.021769 -0.28161055 0.042941026 0.5780116 -2.1416318 -0.08249981 -1.647654 -0.70360774 2.8393106 -0.44518477 -3.4268568 -2.4130657 0.0009089634 0.79758745 -1.0889933 0.43622804 0.34619868 2.0879407 1.1173344 -0.8771958 -0.09227006 2.523056 0.22227009 -3.366556 -1.8972447 -2.2118373 -2.129611 -2.4176755 0.25773382 2.6483462 0.11330546 0.643987 -0.47656018 -1.1517434 -1.5065072 2.3351107 1.2628561 -1.9387201 1.5801406 1.5445666 2.0375185 1.6785636 -4.4395742 -1.8536284 0.4539801 -2.587219 -2.3502176 0.012274608 0.3559871 -0.4575621 -2.157944 2.061826 0.8022451 1.7327268 -0.084230766 1.1604503 0.28327316 -0.20711413 1.4577384 5.34633 4.4611216 0.57887006 -1.8070302 0.8621977 1.2019078 -1.9482566 -1.2974906 -0.4133532 1.3008784 2.7454977 -3.5829833 -2.7601423 -1.4424466 4.00593 1.7847866 0.536106 -1.7560806 6.3772035 -0.15412714 1.6061928 -5.1718917 0.84035504 -1.649646 1.9852673 2.2562542	1,5-anhydro-D-fructose is an organic heterocyclic compound, a cyclic ketone, a member of 3-pyrones, a cyclic ether, a triol and an anhydrohexose.
101682087	7.32066 6.509249 -1.3746206 -3.1782553 -1.9500031 -6.6598897 -7.6382227 1.190984 1.2265414 8.164332 6.559088 -4.973938 -1.7737557 10.494439 2.276051 0.33348554 11.569932 -1.4303277 -12.365297 6.903409 -6.2600217 -9.485291 -9.51051 -1.2581327 -8.3926 2.0693026 1.3212305 15.216821 -0.61850744 -6.3049583 1.5238307 2.409545 0.179894 6.2369213 10.914773 -0.9813745 0.11602713 5.597794 -4.99246 -1.0891088 -6.721168 3.3458333 11.4666395 -0.8609265 0.7219069 -4.8610926 5.2720366 -3.3191512 -3.011959 6.25587 6.964466 -3.6734922 7.012564 -2.4148524 2.0251322 6.5726666 -3.0219853 4.155431 -3.254631 0.44131073 6.585925 -5.959081 -3.9114158 10.20257 -3.7414982 -2.3143773 2.4653118 4.840117 3.72058 -3.3834121 -5.813229 2.930081 -3.267871 1.7035547 4.018397 -6.011271 -4.901586 10.886362 4.738756 5.0029006 -3.2164092 -3.345755 1.0347259 6.5878944 1.2993921 -7.7372265 6.1001964 -4.6193647 12.351486 -5.7640424 4.151226 -3.9593787 -3.7767088 2.3949404 -3.5753744 4.3222833 -0.7166622 0.35676774 -3.9286032 -3.0168028 0.1591005 -10.048553 -10.322559 -0.21324728 10.8752 5.2545395 -6.378002 -8.729839 -4.85395 6.7793283 -8.813622 1.7664543 7.439546 -0.49876788 11.287438 -8.164629 -0.19234183 -1.1147891 6.227918 7.9822145 3.305907 1.799898 -6.0719557 -2.913621 9.384125 -12.788033 10.029714 5.3863115 -5.341921 8.203405 2.848931 3.8136306 -10.211659 5.4103613 10.972058 2.2701192 6.5928855 1.5363733 5.1060944 9.05205 -4.327257 -0.0629155 1.4955044 5.2545185 3.6222978 -2.60127 -5.3945575 7.1656737 -7.9732265 -0.057131518 0.79404193 -0.33353707 -7.5795116 1.4584315 3.5856204 -2.3692696 8.261493 3.8404012 4.81507 -6.1647 -8.131204 0.37627372 -7.8599467 -4.6926427 -8.802511 -2.965032 12.815774 3.6445434 -6.764101 -5.3109965 -2.107808 1.9187012 4.120308 -0.37113148 -3.1507769 -3.08813 1.4712389 7.8857503 -2.0723073 5.407223 -1.8066206 4.794025 -9.010076 -0.012400225 4.101607 0.30494297 -0.52189684 -2.4505537 2.638303 1.722961 8.044947 3.6771033 3.9841921 -4.6563964 1.0292785 2.2194624 7.2325487 0.24514918 1.6956916 4.36823 4.3395705 -1.6957324 4.531241 7.817456 6.0344944 5.2806063 1.6739376 -1.0770216 2.6966865 7.0048704 0.469352 -0.20098391 -4.9952645 -6.1884537 2.4431996 4.5883927 1.6586201 -2.7088213 -3.64981 -1.2438506 5.558423 -11.040868 -4.4704947 -0.9112259 0.43341357 -6.979305 -1.6398801 -1.3671702 0.95588046 4.4367547 0.38306326 0.1501823 7.0704465 2.0186055 -1.8617449 2.3078299 2.0393572 3.3440163 -0.34195256 -8.48446 -4.9045815 -4.878831 -7.016561 2.5378911 -3.8725278 -2.0391636 0.007630326 4.301105 -3.525553 -5.538713 3.5229826 3.3190348 -1.6340402 3.120172 -0.96833813 8.101126 5.6048527 -6.164327 -0.8552322 0.29474086 -6.868093 1.0437386 -3.1540143 2.25278 -7.7515287 -5.5086446 -1.7266378 -3.3834362 4.3318253 2.934622 -1.6624632 -2.3405983 -4.393354 5.0459685 12.63042 -1.4598415 -0.23885821 -1.8610284 -2.3610728 -4.5924654 -9.801147 -6.9373574 0.35949624 4.861375 0.73034906 -10.447014 -11.526488 -3.0087535 12.299816 4.1604066 -0.11809276 -2.8716538 15.322537 0.39750707 -2.2006676 -11.450124 3.1725204 -3.8810115 0.9711991 7.099722	Resibufagenin is a steroid lactone that has been used in the treatment of preeclampsia. A synthetic bufadienolide it is an antagonist of marinobufagenin (MBG) and differs from it by replacement of its 5beta-OH and 13beta-Me groups by hydrogen. It is a steroid lactone and an epoxy steroid. It derives from a bufanolide.
31116	-1.0239068 8.691315 -5.139405 -3.680977 -2.7579756 -12.540366 -12.633038 1.9681338 -2.690369 5.3492002 5.783738 -8.915896 -0.15078756 13.135236 2.5079725 -1.8920817 11.306708 3.8513286 -12.581061 9.787229 -8.325749 -4.142845 -11.180607 -7.9861884 -4.113884 -2.7636607 0.12534928 16.586134 -6.206729 -8.665217 0.25162923 -4.310152 1.7644536 6.758761 7.9442067 3.2256224 3.4518962 3.2033308 -5.7445874 1.2198026 -3.4509299 3.6468198 9.68836 -3.296464 -4.0383263 -7.5594 9.286357 -3.6292353 -0.04926063 3.646161 11.165155 -4.3804913 4.970892 2.640882 -6.4722853 0.87016374 -4.2177324 -2.608902 -8.750399 -2.4872522 1.9396181 -2.1931508 -3.692525 11.340029 -4.719641 0.5997094 -1.3571568 5.909004 -1.4193385 3.5655031 -5.434954 7.516165 -5.3604126 -3.15918 1.6656774 -4.694449 -7.94742 14.746922 11.263636 16.877419 0.23765904 -2.9430647 1.541233 13.232618 -1.6936116 -7.655231 8.721204 -7.6693826 19.262455 -10.2876215 -1.1862953 -4.23827 -4.3543324 3.1490536 -6.2247915 9.735458 -5.7932963 3.1043763 -11.412262 0.48502684 -4.1583276 -10.497819 -13.617661 -1.0598605 13.980823 2.050124 0.8159746 -12.339155 -7.370852 10.649181 -2.132541 -7.947456 -4.8361373 -4.335768 18.54358 -11.323231 5.528688 4.458717 7.6816607 11.926007 -0.5833736 -0.42990065 -9.765421 2.7709532 16.262938 -15.37798 16.091211 9.5541935 1.8139646 7.9167604 11.587134 0.49149963 -18.287052 9.401747 17.967216 4.3625784 2.873927 -2.843124 6.736209 14.570457 -4.3901706 -2.4748292 0.6593306 6.9463415 12.9871435 -6.419203 -7.5302157 8.264563 -10.153957 1.8726474 8.541461 -4.8670464 -19.884233 2.9469051 -0.5842722 -5.5605435 8.133715 2.2794523 5.5206614 -12.308471 -7.883035 0.8468081 -15.127049 -6.6348796 -0.6180317 -10.422705 21.867565 7.222266 -8.409086 -8.993047 -6.1259236 1.8230531 11.908104 -2.8492389 0.8819767 -8.443377 2.1290674 10.406907 -11.435305 1.7718544 9.942841 1.2611216 -9.206234 -2.546938 10.280936 -6.3432755 -9.221131 9.719425 -3.5381162 4.5481615 16.400965 -1.5256944 1.3072658 -5.6950927 -5.9807153 1.0209682 8.204643 -0.80094445 1.4343297 4.337039 8.225221 -14.337062 3.6209435 5.7140417 3.8354065 6.7865033 8.325322 -5.085059 6.1840496 8.068734 3.6720958 5.9806905 1.8209165 0.81095564 8.942699 4.822152 -2.0191202 -0.20793265 -7.829642 -2.411123 9.232836 -17.320734 -6.245932 -7.143621 -12.670276 -4.495957 4.1734037 -6.0508165 -1.0481231 -1.0336587 0.7951641 6.35513 5.0636206 -0.6289651 0.574331 1.2172658 -1.6476349 1.9853684 -0.09728553 -4.018918 -1.7792213 -11.540559 -10.828393 0.8278867 -3.3834043 -7.363434 3.3869886 3.4512563 -8.914063 -0.2949481 10.774227 10.6072235 3.9578648 -1.1769942 -8.073276 3.5954595 7.6388416 -11.451704 3.2555342 -6.5492682 -6.205453 -3.6072984 -13.23472 1.4285084 -14.128943 -4.461922 -1.0483043 2.4938009 6.1048555 6.201676 3.999423 -7.953967 -4.128484 17.873293 18.054323 -9.154523 4.384124 6.062543 -8.771036 -8.79009 -18.958027 -9.618267 -12.336032 11.001096 6.057203 -10.9455185 -3.2815924 1.9172852 12.509338 1.2779801 4.3753514 -1.52496 21.10322 -4.107495 -1.7123997 -13.6189995 3.5897894 -2.0497286 2.4923956 10.852549	Ergocristine is ergotaman bearing benzyl, hydroxy, and isopropyl groups at the 5', 12' and 2' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. It derives from a hydride of an ergotaman.
86289529	-3.0632427 3.6379411 -1.7355343 -2.1323032 -0.5227277 -7.364839 -7.362953 2.4241836 -1.332567 1.5358249 7.6563416 -7.686791 -0.5726391 11.605789 6.3072357 -1.7763082 4.4671645 -0.23530841 -11.298126 5.0017204 -4.2081294 -3.6838439 0.7346252 -4.434564 0.57483447 -1.1022701 -2.4367442 7.0148277 -2.561007 -3.4026349 -1.271745 -1.4906272 4.411311 3.16135 0.47436562 5.1090775 0.8913688 1.4785503 1.6618277 -1.1312299 -1.3576893 1.7704152 -1.4617627 -6.4215226 2.0608637 -2.4697452 8.579868 -5.045562 1.5949715 5.0567007 6.823255 -1.1049631 2.9868047 4.5180464 -1.59316 0.92852813 -5.6992373 -5.4361672 -5.1844783 -0.99279386 -1.9050066 -2.2648053 -2.7221515 0.90672505 0.41836047 0.24640927 0.9774247 2.568863 -0.86237663 4.285048 2.7670078 -0.929981 -1.2676234 0.67321974 -2.8070526 -3.2444246 -6.2166014 10.241865 7.041548 7.6228495 0.7634116 -5.067275 1.1153548 -0.12082917 0.001341179 -1.0961827 -0.2701208 -2.8245654 9.470054 -3.1458166 -1.9999048 -6.924131 0.16967385 -1.2772526 1.9687152 1.4632876 1.1291012 0.18743177 -4.166913 0.22184947 -1.6966274 -6.740419 -6.0804243 -2.837546 4.252552 1.5894614 1.0078813 -4.7616343 3.1893353 -0.88428354 -3.8140175 -2.184403 -3.5966878 -0.92731965 7.804181 -3.4976006 0.87542677 -1.7417244 3.2633355 6.029198 4.3734355 -0.15920798 -4.7199817 -2.5760515 8.149496 -6.60072 4.13768 5.3208356 -3.818977 0.8593675 3.6199284 1.4190795 -7.7541294 1.7578084 9.661792 5.892471 -2.1819978 -5.3691673 1.91888 7.5515738 -2.8373492 -2.3446212 -2.8821144 5.5730877 11.017492 -5.733318 -0.722791 0.75773805 -5.316791 -0.2162974 9.395105 -4.0804877 -14.192576 2.4983854 -4.029636 2.035978 5.0170326 0.25642878 0.032608777 -8.043883 -2.7825415 0.83291066 -2.0749962 -3.090015 10.517555 -3.685782 10.236594 4.9412866 -3.1004179 -3.8088887 0.6585607 1.695084 6.136266 -2.4871602 2.5331876 -2.2549071 5.08058 0.7072779 -3.895105 1.5718589 5.4286637 -1.6699847 -7.9092827 -3.2085073 2.4710753 -1.6224232 -7.1763663 4.891644 -0.04024198 0.9476477 4.5125914 -1.7958378 0.20032857 0.006141454 -7.077255 -1.8583009 3.4567595 -2.3168936 -2.3885353 -1.7995844 0.9576384 -8.485243 1.2073938 3.2732222 -0.78342336 0.140051 -0.15863654 -2.2539608 5.176375 2.4728792 -2.8616333 6.928984 0.7411041 0.5695152 4.342501 1.0355741 -1.3608894 5.9367404 -1.1218848 -3.2479124 2.038556 -9.26672 -5.124146 -2.9056852 -6.2988286 -0.8339036 9.254683 -4.002455 2.4623563 -5.9025817 3.5660527 9.51326 3.596923 -1.5853604 -3.585112 -1.5571527 -3.0108182 0.31958675 0.60158306 -2.0953214 0.48214138 -7.0523224 -6.1222324 -0.3008048 1.6626456 -2.3883538 5.0224824 -0.17369847 -3.3904095 1.8443128 0.4712588 5.6514306 5.7470646 -0.66520774 -4.25072 -0.81109416 3.4088006 -5.4157915 1.7197034 -7.4035354 -0.09194256 -4.335525 -5.3070917 5.1579084 -7.396126 -0.5565653 -2.915285 0.8138249 0.46728578 5.5897036 4.832328 -3.4378102 1.0313056 10.874527 10.217887 -1.8436747 5.735688 5.2434816 2.1941886 -1.5412309 -9.060362 -7.3105917 -6.333184 7.6521373 5.7312903 -4.3675117 4.1271715 -0.18640307 6.485512 1.6355603 1.0287213 1.4642779 6.777672 -3.2438807 3.5683656 -3.1847732 1.0544267 -0.695485 1.5963331 4.9407935	Wogonin(1-) is the flavonoid oxoanion formed by deprotonation of the 7-hydroxy function of wogonin. Major structure at pH 7.3. It is a conjugate base of a wogonin.
145944413	-1.5808281 4.4466777 -2.5123959 -3.149604 -3.2722125 -7.6256566 -4.0590596 0.9244277 0.25155225 2.4278772 8.137572 -6.852296 0.5776202 9.214254 4.4930267 -0.4465902 6.3348374 0.19253537 -12.652869 3.4749744 -2.2418845 -6.903081 -0.1312 -3.4758925 0.32206717 -2.2111757 -0.51642275 10.664263 -2.0503154 -4.1871333 0.35060543 -2.7396274 1.1993017 4.8616047 3.7983253 3.4616656 -0.6360747 3.4158716 -0.43058372 -1.1029198 -2.4325328 2.8330672 1.4444411 -8.3497 -0.806834 -2.2527053 6.239373 -2.9286344 0.8466086 5.831306 6.933197 -1.4815679 2.9364111 3.4909406 -0.735731 3.526482 -5.223725 -1.772611 -3.8210156 -1.9179654 -1.3761823 -2.260888 -2.006679 5.796458 -3.963098 -0.23538864 3.1637928 4.604941 -1.7327836 2.9582288 0.7756433 2.0462499 -4.41978 0.67436445 -0.8264868 -3.4689915 -6.342472 8.920258 7.3764057 8.5821495 -0.78837955 -2.7816973 -1.6773105 2.861108 0.36453187 -3.6644888 0.7122457 -3.8555338 10.030827 -4.099562 -0.54572904 -4.489242 -2.4960475 1.608529 -0.9683827 4.1389813 2.3631558 2.3051085 -5.015652 -0.5700178 1.4031775 -8.3941555 -7.8997073 -1.2746058 4.410897 0.6850342 -2.7059238 -5.472601 -0.3521812 0.97110474 -4.8139906 -2.3911374 -2.1217177 -1.9524225 8.115784 -3.3697572 1.1007984 -0.7068299 2.4136665 7.477766 2.2560132 1.2377489 -4.048112 -1.4367249 7.6332784 -8.407456 7.0459676 6.1212893 -2.7603276 3.9643087 3.5330021 1.2512121 -10.154636 0.7937174 10.460953 5.440048 -0.6361919 -1.1719851 6.351103 9.271782 -4.7613077 -2.5924067 -3.9058242 3.6468887 7.288351 -7.78096 -4.0224123 1.3553065 -6.1508145 -0.35184222 5.074136 -3.0351796 -15.04952 3.0540185 -0.9542663 1.0711478 5.302373 1.3511959 0.6033436 -7.839427 -3.7149372 1.6099043 -2.7195935 -4.4948134 2.3776886 -3.0072594 11.837619 5.290789 -5.2218027 -4.8845625 -0.64726985 4.2267413 4.4186893 -0.49707162 -0.9707917 -2.7881196 4.042013 3.3666263 -5.0015163 0.95559055 2.6144707 -0.920758 -9.538518 -1.4158598 3.1767702 -1.9100447 -7.8587813 4.885598 -1.0649834 1.9007303 5.627863 3.0499592 1.9919091 -2.0504587 -3.2599664 -1.9660594 6.645531 -1.239054 -0.89331836 0.5198845 2.2058513 -6.5775595 3.2807136 5.5060196 1.2417186 1.2050484 1.9458945 -1.0114636 5.9712954 3.6491284 -0.74550354 3.8783917 -1.6589218 -2.5094163 3.5113308 1.6732377 -0.6712483 2.7274547 0.4355645 -0.33750412 1.3416983 -5.970606 -4.453228 -0.7567123 -5.7026215 -2.068576 3.564933 -0.73092264 0.66154265 -1.6175238 5.525236 7.7089343 0.7088167 -2.5085566 -1.4616674 1.0554391 -0.85087055 -0.7597926 -1.4302686 -5.6179075 -1.3319068 -3.0253577 -4.559833 0.26384777 -0.23033828 -2.5513978 1.6318189 1.6014963 -2.5435326 -0.58293414 2.6756213 4.804585 0.7689502 1.0716959 -2.7974415 0.39422312 3.423918 -4.619383 2.6870196 -1.8485655 -1.8146733 -4.9920626 -4.7668824 2.4828472 -5.5223618 0.5992932 0.6593951 1.1865511 2.441928 1.7103795 4.2280097 -4.229497 -0.6132401 11.945582 8.055368 -1.3055693 3.3367643 4.580391 0.93738896 -2.82972 -11.29377 -5.858671 -4.947103 5.8434505 4.827185 -5.1291523 0.7006227 -1.1201799 8.321774 2.1471024 2.9398193 -0.090763934 9.717805 -1.9791214 -0.31354606 -8.674269 2.0362024 -2.409365 3.2629035 5.1448793	Julichrome Q6 is a member of the class of anthracenes that is 3,8,9-trihydroxy-3-methyl-3,4-dihydroanthracen-1(2H)-one which is substituted at position 4 by a 1-acetoxyetyl group and in which the acetoxy-bearing carbon has R configuration while the remaining two chiral centres have S configuration. A putative precursor in the biosynthesis of julichrome Q6-6. The corresponding 8-glucuronide has been isolated from a soil-derived strain of Streptomyces sp. It has a role as a fungal metabolite. It is a member of anthracenes, a carbotricyclic compound, an acetate ester, a tertiary alcohol, a member of phenols, a cyclic ketone and a polyketide.
7029	-0.03995402 3.0907598 -0.9603465 -2.3504677 -0.8324617 -2.7800329 -3.126724 1.7249842 -5.685849 3.1889992 4.1498814 -3.7151585 1.8724756 1.0609652 1.5694038 -3.263903 0.6645336 -0.64928275 -5.3546834 2.7482746 -3.682754 -1.2165275 -0.3165861 -4.298679 -0.7529782 -0.36581331 -1.2639275 3.9979997 -0.55511814 -6.055778 -0.4954707 -2.2491705 -1.9527788 3.055726 1.7449996 2.598524 1.1589386 3.4638958 0.48156267 1.5376645 -1.9719402 0.89157 -0.1691036 -3.6226058 -1.9478992 -1.1809849 3.374843 -2.1678507 -0.68007755 2.5172596 5.9434423 -0.36580247 1.7658519 2.601459 -0.36107486 -1.2801852 0.38536122 -4.1725283 -3.1463833 -0.13428223 -0.6491894 -2.2515175 1.2990177 4.75049 -0.34930974 3.0032413 0.6102282 -1.2804568 -0.53621626 2.312076 -1.570557 1.4144875 -4.067716 0.87359935 -2.0030046 -0.63972557 -1.4750952 2.6448045 2.567842 3.9395633 0.68711394 -0.030764334 0.571975 2.3757887 -0.5310464 -2.3810098 2.501627 -1.3375765 5.559412 0.26488504 -0.4646192 -1.5801164 -0.5701883 0.9871329 0.14883783 2.0447896 0.09119262 0.23341 -1.2370883 0.06425466 -1.2780273 -2.111023 -1.7428619 -0.8103632 -0.5375407 1.1696954 1.0381525 -2.309838 -1.0903599 2.115013 -1.3251109 -3.0651906 -5.592151 -1.7714007 1.9523642 -0.50890195 2.1579497 3.908136 -0.045318514 3.2150493 1.2890396 -0.6394885 -1.8181381 -0.2574822 4.1218553 -5.3212156 4.052485 3.9593587 1.9350564 1.6550131 7.0236597 -1.3749907 -6.5171256 3.825026 2.595083 1.9634099 -1.522082 -2.24199 2.292694 1.7953252 -2.9649231 1.1719011 -2.1177726 0.86446065 5.1107507 -5.6342554 -0.12580039 0.8004657 -2.7672367 1.658959 3.145635 -3.843753 -7.5663724 3.0375867 -0.23528598 -1.8454345 1.7524586 0.096511364 2.1953592 -4.4479804 -1.9499515 -0.5326413 -2.6744697 -2.149214 2.8786206 -1.0698377 6.4621134 4.468018 -3.7370956 -0.51561373 0.5389135 1.5133905 2.973849 2.5362842 0.8716291 -3.4666202 4.552962 2.5664043 -6.059439 -3.8235428 4.4916778 1.4391396 -3.7222376 0.3394556 2.35123 0.98990285 -5.6565843 4.4913077 -1.1611106 1.3514808 2.9904275 0.9187113 -0.8234118 -1.10409 -0.9764688 -2.7176638 3.4492683 1.5227239 0.3274209 1.1807275 0.09221357 -4.955318 0.5029375 2.962248 -0.11764783 -0.31248915 1.9825525 -0.32890308 2.112236 2.6747637 -1.3541603 3.7698116 3.1613 -0.3989207 3.5128183 1.3250641 -2.67647 1.6513449 0.6379625 -1.2218089 0.32272986 -3.470409 -3.5628657 -0.61745065 -6.314034 1.8426251 2.7107625 -0.2774983 0.28406584 -0.59907705 2.430372 5.2285905 0.14394936 -2.3946652 1.203722 1.3144815 -1.6303561 -0.6347634 0.55617917 -0.63788354 -0.46557066 0.13912147 0.29252642 0.80940497 -2.001772 -2.7518802 2.5011172 -0.26418296 -4.6178184 1.3939818 2.1022613 2.3923872 3.2405481 -0.30863047 -1.647908 -0.4062191 1.9621927 -0.81711805 0.2969044 -2.9206247 0.098674014 -0.31845573 -4.353404 -0.09228825 -1.0315623 0.6443869 -0.39528942 -0.30889222 2.4388433 2.6686764 0.79168236 -3.2699351 1.8933277 3.8689196 5.880253 -3.715132 0.9217857 3.3745255 1.2228444 -1.5788805 -5.17474 -2.8873205 -2.686436 4.6740065 3.2161717 0.3936266 3.4983332 -1.1044092 1.6853435 0.36233637 2.8659089 2.5248706 3.689145 -3.1588352 1.2257471 -4.4899516 1.052658 1.495503 0.6173277 3.3382123	Diethylpropion is an aromatic ketone that is propiophenone in which one of the hydrogens alpha- to the carbonyl is substituted by a diethylamino group. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as the hydrochloride as an anoretic in the short term management of obesity. It has a role as an appetite depressant. It is a tertiary amine and an aromatic ketone. It derives from a propiophenone.
151080	1.4618056 0.93975395 -1.1024209 -0.4206851 -0.6991038 -0.07678297 -2.3129292 0.3517671 0.11798231 1.773273 0.27104524 -0.6273707 0.86624086 3.3867064 1.2141392 -0.19661617 1.1751332 -0.5197871 -0.4798597 1.3892716 -1.1171387 -1.3673593 -1.5126958 -0.56201714 -0.794816 0.65886927 0.30192128 2.254796 -0.3509932 -1.1696182 0.108181894 -0.11145435 -0.055974364 1.1884013 1.058105 0.4155518 0.5895888 0.5089193 -1.1825621 0.14594682 -0.36231542 0.6904944 2.8348153 0.006657928 0.12963657 -1.0793165 1.2085083 -1.1958467 0.09131558 0.69652534 1.4401796 -1.2448082 1.0389558 -0.004169762 0.4304128 0.5537578 0.06530183 -0.0101350695 -0.22045884 0.19074117 1.095844 -1.1167883 -0.96131754 1.1386148 -0.5597812 -0.68810916 -0.58629066 1.1111937 -0.5868954 0.13880703 0.49760252 0.73169357 -0.683257 -1.4617324 0.29764163 -0.60297775 -0.2576399 0.99278075 1.5575615 1.0644122 0.17718786 -0.113557376 1.3640038 1.0329258 0.21363182 -0.806482 0.73859674 -1.34737 2.0901842 -1.217764 -0.31998056 0.20609044 0.24037233 0.34499848 -0.4263432 0.95975417 -0.31356534 0.5815775 -1.4339564 -0.20738074 -0.3365931 -2.2741807 -1.3441043 0.14419919 1.1653062 0.11478696 -0.46612763 -1.1876178 -0.073774785 -0.12425703 -0.47237605 0.16589642 -0.35609347 -0.24913532 0.8285579 -0.6854743 0.7039685 -0.32383078 1.1469916 0.863094 0.7242988 0.08950165 0.030956196 -0.34773356 1.3196743 -1.7963169 1.3412989 -0.10619888 -0.40293452 1.4254326 1.3504908 1.0068064 -1.8074641 -0.36939394 1.6248376 0.71078485 0.5323651 0.6988648 0.91617465 1.9159338 -0.47672755 -0.34094733 -0.73509705 0.61228967 0.6503584 -1.4945636 -0.034587897 0.13340305 -1.4517198 0.3298079 -0.4666593 -1.1843517 -2.0324883 0.28256583 0.325542 -0.86093944 0.70751005 0.7733448 -0.07034787 -0.81849056 -0.6097152 0.16575271 -0.9576076 -0.63324976 -0.15764466 -0.26345068 -0.022816598 0.39375728 -0.65812916 -0.7074981 -0.2672357 0.17723137 0.6184309 0.28735495 0.22159573 -0.35750276 -0.36807126 1.4449563 0.36092082 0.7359589 0.8631809 1.202446 -0.56294274 -0.67065704 0.66484964 -0.878659 -1.6520737 0.66953754 -0.086016566 0.7216607 0.91165555 0.5147063 0.010870181 -0.33801413 -0.5687507 -0.14826569 -0.09113747 -0.87262666 0.36621407 0.4820742 0.7772138 -1.4251608 0.77026707 1.0892092 -0.20639984 0.5894747 0.6955053 -1.2294133 0.8696881 1.1992267 0.641712 0.71328545 -0.37830657 0.22419092 0.031635515 0.4351094 -0.18153918 0.12934512 -0.41691384 -1.3637015 0.71977127 -1.1614169 -0.64253116 -0.2465998 -0.5073582 -1.6026908 0.35408723 -0.35012794 0.057828672 -0.45866746 0.56241536 0.7540965 1.4666294 -1.6265022 1.1779829 0.4446077 0.13703287 0.05873178 0.68028796 -0.97819835 -0.7284155 -0.63565254 -0.6536279 0.08618116 -0.7833619 -0.70651764 0.21151367 0.5710875 -0.6644061 -1.3388972 -0.08102544 1.3169106 0.50786346 0.13172007 0.24272417 0.59264326 1.32052 -0.7024172 0.3189413 -0.70727444 -0.98027253 0.31622082 -1.8438109 -0.4785321 -1.8104119 -0.46879792 0.32085106 -0.29809812 -0.33048445 0.5813283 -0.07737848 0.38053358 -0.51172185 1.1810515 0.01776269 -2.3939154 0.6590699 0.9405516 0.10807384 -0.77250683 -1.7055625 0.07769114 -0.49326345 0.63244706 0.5073873 -1.609632 -0.9219065 0.5128064 0.14183015 0.36722127 -0.37803584 0.2993698 1.5308393 0.049865708 -0.733312 -1.9467971 0.70262104 -0.14231277 -0.7518939 0.8466592	1-methylcyclopropene is a member of the class of cyclopropenes that is cyclopropene in which the hydrogen at position 1 has been replaced by a methyl group. A gas at room temperture and pressure, it is a (synthetic) ethylene perception inhibitor and is used to prolong the life of cut and potted flowers, other ornamental plants, and fruit. It has a role as a plant growth regulator and an agrochemical. It is a member of cyclopropenes and a cycloalkene.
9543317	7.8905854 22.516672 1.6137443 -6.7948866 3.8966818 -24.599108 -4.4936476 14.056507 6.314974 15.773022 14.081902 -12.699331 -1.2679234 13.250082 5.1035986 -6.78718 13.080195 -2.5770094 -33.25394 17.143328 -20.471394 -19.55299 -23.337156 -15.758362 -18.61948 4.278577 5.186089 21.513044 -6.057919 -13.200326 -0.123912215 2.443935 3.934291 16.413742 21.570873 6.364823 4.2325807 17.952005 -0.7233074 1.8973622 -13.404977 3.816861 -0.7688478 -5.951436 -16.871202 -1.187931 9.025118 -1.986959 -3.4131138 10.233541 21.850498 -3.0459433 12.316834 10.218656 18.42397 -1.1131854 2.8531196 0.9107936 -8.9996605 -12.414069 5.8550754 -10.709993 9.7629 18.141495 -7.6868806 0.14048369 5.9304953 3.16411 6.5451317 3.9332106 0.59953326 11.256956 -21.560936 7.383547 1.1297476 -0.054926537 -20.838299 11.252415 7.4267373 7.678631 -10.85452 -10.63189 -1.0257818 10.681122 3.4636264 -5.356824 12.892437 4.269247 18.8448 -12.015076 -4.4300456 -2.2886298 5.4488406 7.016693 -8.888879 0.24891107 13.505623 -4.263661 3.9359608 0.8968848 10.85947 4.5353537 -15.4895525 -2.8052092 3.2791557 -2.71725 -2.806508 -2.5983124 4.465986 23.765875 -18.837671 -5.8926034 -9.2173395 -0.8329758 15.127781 -6.5648427 -2.6821713 1.4864739 14.696713 14.13741 15.078155 -1.1878135 -25.030497 -2.143022 12.491473 -22.955454 31.054337 14.322441 -5.5274363 21.789125 13.326426 3.086907 -22.289274 20.95252 30.44869 1.4582498 9.382921 2.2021353 28.337152 19.867308 -2.5643938 -6.746857 3.994169 19.089327 26.042133 -22.657207 -7.317945 26.757612 -25.325579 4.912541 14.476733 0.29524186 -24.36589 4.7133527 -4.80564 3.3597407 21.443546 21.022022 23.475006 -13.98973 -16.234043 1.6490917 -24.452913 -10.758265 3.0292335 -13.841122 32.139145 11.306483 -16.288565 -4.111459 3.9048822 10.253623 13.881979 -6.3903103 1.0410001 -7.540299 22.808662 11.862053 -0.37475398 -0.055262387 2.850075 -1.2445233 -7.708883 -1.6577498 16.830034 -0.049357012 -3.219596 -4.7787004 3.0052469 -2.2052038 18.130703 12.195869 6.9404902 -6.587192 -5.7874537 8.4651985 5.2825837 -4.2544637 -2.5851946 -0.64352584 -6.617509 -11.807268 13.778788 18.038685 3.1025283 6.156174 3.5891306 -3.5947897 12.1713915 16.094704 6.058277 5.526557 -1.4416441 4.1232295 2.7464807 13.881279 -5.152498 5.857768 10.684221 -0.55112433 -1.587045 -8.709259 -8.575719 8.672967 -15.127424 -11.642184 -5.96838 2.435353 0.45660418 -2.4221678 -1.6404576 11.268603 -4.1463456 -6.1944942 0.16230646 4.369853 16.177284 -3.6197996 -2.7109385 -7.614698 5.430658 -0.64835143 -3.4940724 -5.424888 9.122595 -3.7078638 1.3882384 -6.7567353 -3.615076 -3.7365956 14.830805 9.117552 5.2311487 1.2687292 -2.8833792 10.441237 6.8638005 -22.466534 -3.1937904 -1.5348868 -6.3877473 -9.492898 -6.8580937 -3.0329013 1.336904 -5.043064 9.041836 3.604446 9.5801325 -5.944653 -1.8401192 6.7936463 11.7991085 -0.8380671 23.786257 1.4849389 -3.9999938 -13.799181 -2.4090807 0.15365614 -3.2322958 -7.776504 -8.85273 1.4650778 10.40757 -15.306357 -3.4486516 -6.9556255 11.528761 -4.952503 13.842353 -6.671429 19.011585 -4.8395104 0.5193149 -20.709288 -1.5696362 7.0976996 6.523276 9.147376	4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-isopropenyl-2-oxocyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It is an acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from a cyclohexane-1-carbonyl-CoA.
132282122	8.68665 21.260483 7.3729415 -9.327996 6.966624 -28.547644 -4.6820006 17.006124 8.346451 15.028868 16.6011 -14.764302 -5.307266 9.7046175 6.4145875 -10.448316 6.9455795 -1.385247 -39.526848 14.48893 -24.464197 -24.420359 -21.66012 -20.041065 -20.369783 10.457871 4.261619 21.346117 -8.743828 -17.128363 -0.32983303 -3.9468982 2.9487517 18.774467 25.665464 9.07005 1.0130742 25.486511 -2.154482 5.897915 -18.54699 -1.7078009 -2.7240405 -7.7684555 -19.343987 0.3479321 7.8061604 1.1201847 -3.8380597 14.383447 25.39903 -2.8399248 17.814098 10.118448 23.55983 -6.4545417 2.3133602 0.57127815 -9.897681 -11.954227 6.05525 -15.426231 8.774302 18.112696 -2.4619303 -2.1780157 8.341589 2.5779228 6.1616745 -1.9138933 0.16348785 8.754992 -23.4855 10.618975 -1.9194024 0.12605226 -23.47091 12.223865 6.085776 7.527586 -14.308525 -13.954376 -1.8676784 9.042133 4.8914394 -4.0534296 15.7047615 9.4129 20.968767 -11.0731325 -4.212035 1.3714397 7.7689133 2.8355653 -8.872109 -0.9127977 17.368618 -2.251943 7.597658 3.697739 13.734501 9.046341 -14.480773 -2.3925297 -1.3446892 0.33602077 0.10218249 -3.3268807 8.522817 26.082747 -22.202776 -2.102386 -11.292837 -2.3010678 20.870544 -3.1713336 -3.7807956 1.6743478 18.234587 16.195776 24.208544 -1.1725354 -30.22524 -2.2725432 14.119654 -33.36803 34.115276 19.3192 -5.8173227 23.80171 15.113142 -1.6682801 -22.535622 23.71567 31.494556 3.2813509 11.530868 0.31313777 32.38111 19.283257 -4.743175 -5.7113695 4.0426188 18.595001 34.32966 -26.62386 -8.538655 34.450665 -27.791327 4.051303 18.549278 3.6989572 -25.572653 2.0727398 -7.898257 7.734153 24.852528 25.610214 30.749622 -12.479571 -21.708727 3.1685448 -24.481598 -12.453252 11.56039 -12.057782 35.072727 17.171228 -22.907076 0.80051947 11.11448 17.482681 11.699865 -8.01904 -0.0043129027 -7.7014413 30.32364 14.595197 -3.1756487 -9.440682 -0.34599632 0.4191906 -11.668552 -2.4797473 13.561709 0.61417127 -3.0241451 -5.306536 5.3263044 1.9669809 17.301764 18.318584 2.0100696 -2.2455063 -7.588348 6.76728 2.6778362 -0.81023073 -0.5985525 0.053183496 -11.251652 -10.992631 14.320824 22.745049 5.2223573 1.3058434 1.7330886 -2.7950306 11.9108715 15.568266 2.2887068 1.1420906 -2.1537495 -0.9967428 -2.3856275 13.54153 -5.981053 6.629799 15.097088 -2.5915236 -3.5131752 -7.4977674 -10.388778 10.338065 -22.209787 -13.1627445 -8.088977 0.503894 0.8413657 0.21460877 -1.2303964 13.671448 -5.985915 -7.278589 0.4945678 2.4771857 25.250605 -4.334118 -6.22266 -6.461422 6.470353 -1.7500799 -1.2866 -7.6654134 16.43893 0.3721357 4.833706 -7.970931 -4.2765155 -1.0147574 16.685877 8.060775 4.239355 2.0956037 -0.39105877 10.035898 7.1857347 -25.747536 -8.409088 -4.3561683 -3.8235707 -10.649514 -2.5735724 -4.9342704 9.336777 -5.9931855 7.0847197 2.098066 14.353847 -7.328693 -2.216264 5.937656 15.591206 -0.97277415 26.85769 11.247486 -1.9831932 -17.535868 3.1646976 3.8790903 1.5135466 -9.690447 -8.8293085 -0.5294933 17.325237 -11.524939 -2.69393 -9.513391 13.3088665 -2.6358573 18.719135 -1.2548428 21.904808 -6.5554605 6.133566 -23.305586 -1.9365827 7.6220274 8.880249 10.814026	Oscr#10-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#10-CoA; major species at pH 7.3. It is a conjugate base of an oscr#10-CoA.
6920149	-1.5955164 3.781193 -0.21307209 -1.2096982 -0.072301164 -6.358325 -3.1348019 2.0990343 -2.3706708 1.2489567 2.6535387 -2.9435768 1.6570795 3.3959064 1.8514829 -1.4579787 0.7536466 1.4889781 -6.239826 3.7072601 -4.9917808 -3.1903315 -1.0755303 -4.538342 -0.7937835 0.028996527 0.5783655 4.0120616 -2.110419 -2.9568148 -2.5902753 -3.1394393 1.7668055 0.6105144 1.033757 2.5241687 1.5865262 2.6249506 -1.2444013 3.6733017 -1.5283663 -0.25903174 1.2644452 -1.7129309 -2.1714299 -0.9621943 3.5069208 -0.20711358 -1.5448638 2.464701 4.620081 1.1574123 2.5956044 2.6472373 0.08383636 -2.0451667 -0.55651367 -3.140307 -3.474998 -0.22023259 -2.0040867 0.117408484 0.5416322 0.64693767 -1.5871841 2.5285463 -0.9614418 -0.44100058 -0.15609664 0.3428142 0.30950832 3.8918967 -1.994766 -0.7230165 -2.1098282 -0.15367493 -2.9337885 1.6289356 2.1597362 5.3993535 0.6379191 -1.758064 0.6183333 0.35913897 -1.5603651 -0.9689846 2.6745129 0.3118276 2.7953165 0.23311959 -0.5353625 -1.7665808 -1.3494617 0.67072046 -0.4054546 1.576496 -0.8296895 0.10639794 -6.3219547 -0.6849319 -0.8594263 -1.0911946 -4.39134 -3.7708797 2.3009923 -1.0985259 1.2878121 -2.8943906 0.532661 1.2407206 -0.2349185 -5.1374846 -3.2289176 -0.26524034 4.6543713 -3.1496062 4.167224 0.8846265 2.0369563 4.5068703 2.2711108 -0.93491596 -4.618869 -0.20775248 4.658379 -4.3086233 3.0825725 5.0162506 1.3180135 1.4835576 6.587763 -0.23258266 -5.8379707 1.902123 5.5469007 2.0621397 -1.5445195 -5.272729 3.1087985 3.8267574 -2.5508444 -0.06968297 0.39728305 5.04852 7.82293 -5.0447783 0.54382145 0.44865692 -3.8815796 2.3095236 4.4143724 -1.1220436 -9.483796 0.015600026 -0.19645748 -0.42945197 4.4928865 0.07846722 1.8828931 -4.381093 -2.123582 1.7889118 -1.523534 -4.935851 3.2090786 -4.2750125 5.658109 1.6740346 -1.8993237 -0.693699 -2.3480651 1.401329 3.1830473 -1.447164 2.0684214 -2.747972 3.4609032 1.6218833 -3.0111773 -4.337053 7.3471613 -0.9462471 -3.4256225 0.0072255395 4.0718966 -1.2806019 -5.367063 2.7328165 -0.25197464 1.1421803 6.925947 1.7047014 -0.30427563 -2.0478592 -4.4748144 0.67834973 2.681398 0.35959178 -1.7088425 -2.4823751 -0.19348654 -6.329157 2.6165936 0.91437846 0.021953024 0.58180296 1.3633152 -0.27043268 4.926469 3.147209 -0.309609 4.285417 0.51843375 0.3501683 4.203952 0.7103786 -4.252516 0.9375307 -0.38861036 -2.3959887 0.6831435 -2.911262 -3.0962167 -0.99330634 -6.850704 -0.041135848 2.343949 -1.4912091 0.39016956 -0.8395262 0.4490306 4.818371 1.0340298 -1.3030317 -0.20969273 -1.4207623 0.53216237 -0.52737 0.50682133 0.106385775 2.0637248 -3.020973 -2.2205024 -1.1323843 1.7224551 -2.4434419 0.8380824 1.091756 -2.5922098 3.0443792 2.3272698 4.2932796 0.53761876 0.99566257 -4.4875355 -0.12028887 3.5378056 -5.319319 1.3765055 -2.8850808 0.18090758 -2.339285 -3.18435 1.1054027 -4.1751213 0.23595682 0.27877846 0.7700719 1.9930027 0.26578468 1.5606334 -0.23579556 0.7569864 6.8113666 7.578561 -1.8373423 3.5888038 1.890578 -1.5442432 -2.015843 -3.3396149 -4.6652336 -4.98511 3.889946 3.839213 -3.0561743 2.4465582 -0.068999775 3.9796088 -0.9901778 4.1193595 1.7644167 4.8698907 -3.5008707 0.5234139 -1.8389211 -0.108848065 0.313292 2.6400037 2.112214	(R)-indole-3-lactate is the conjugate base of (R)-indole-3-lactic acid. It derives from a propionate. It is a conjugate base of a (R)-indole-3-lactic acid.
33613	-2.6301472 2.5734034 -4.7583556 -2.790482 -0.6727306 -10.232157 -2.305325 1.0924815 -2.6947122 3.549469 4.2535834 -7.433815 -0.27290004 1.8660082 0.21973193 -2.2370636 3.271481 -0.50565517 -8.133603 5.2374544 -3.859891 -8.272753 -2.3933444 -4.297616 -0.0033405721 0.8035035 1.1055892 3.773521 -3.0725076 -7.2375183 -0.22096713 -1.869565 2.5254283 7.174067 3.3588545 4.421026 -1.6778649 0.30306247 -2.6795304 3.8484702 -4.6142826 4.583145 4.6798387 -1.2929596 -5.6622553 -0.85191286 4.8664436 -0.29216024 -2.529179 2.7179756 6.2399945 1.4057806 2.970358 2.2748175 -0.383543 2.8479717 -1.378195 -0.33408254 -1.781879 -2.3518338 1.6655163 -3.1756349 2.0588644 4.69529 -6.644662 2.2884958 3.7807052 3.8256614 -3.6356082 2.0621307 -0.66070324 5.0565553 -7.500966 -2.4464958 -2.6476529 -5.6383286 -6.5362196 3.8095648 5.024354 8.130022 -1.690094 -5.893761 -1.5049982 4.8932853 1.80586 -1.7780305 2.707853 1.9073288 8.16258 -2.0825443 -3.655386 -4.637404 -2.5192945 6.6160364 -2.8503764 4.6788015 2.2435925 1.2100668 -6.952983 -0.85238487 3.0946712 -6.567262 -6.383227 -2.2181149 6.5331326 -1.2502651 -3.6564941 -4.1960716 -2.7368927 4.9565306 -3.978474 -3.3417091 -5.9250875 -2.9319892 6.0734878 -4.5124183 6.3710546 2.0334017 1.1155359 6.2036695 0.68874604 -2.656276 -5.325536 -1.0815741 8.181515 -7.2069073 9.412763 5.769365 -0.43906385 3.6005762 5.102807 2.7929583 -8.544031 5.887613 9.755441 0.108341 -0.8534838 -1.2782493 7.3694987 3.7980595 -2.1060925 -1.3445548 0.37091458 3.1097064 12.945624 -6.9361777 -4.5223947 7.7650504 -5.9722843 -0.5792743 6.277124 -4.2467318 -8.126624 2.2486691 -0.077315435 -1.3109426 7.770217 2.4393826 3.92045 -8.479271 -5.20075 -1.4926901 -8.27 -1.4567916 0.4452421 -4.6069336 17.504972 6.2106266 -5.465767 -6.3217063 -1.0092682 2.6337805 8.762634 1.5225234 -0.20182197 -5.368338 8.102383 6.7357926 -6.7264853 -0.54253995 3.631591 -1.0069336 -7.0677085 -2.711986 3.5334008 -1.0422181 -4.736502 2.2583172 1.2240536 0.25809222 11.31089 0.086041614 3.5115602 -2.890477 -2.7905335 0.18643832 5.467974 1.4091872 -0.5078324 -1.1717353 -1.7355108 -8.111694 2.674409 6.292097 0.42090473 0.19442731 4.664376 -1.8346158 5.349961 2.5593355 4.893908 2.1826138 1.2804523 2.6801434 4.2417707 4.4834695 -4.6711316 1.3020312 0.3030622 -2.0012524 3.6028452 -6.015984 -6.2017784 -1.6966301 -9.699138 -2.029342 1.3580348 0.3268621 -4.765894 2.12329 2.6571248 7.539394 -2.0828595 -2.1867378 -1.5929928 1.6833438 -0.39367288 -0.87777 -0.7947627 -3.8484635 0.8762812 -2.4834664 -2.9109704 0.25097466 -0.6313919 -3.803388 1.6182323 0.28602058 -4.538034 0.18684834 6.0312276 6.7562156 -3.5831308 0.52310854 -4.0656013 4.5614877 5.1288333 -3.821718 1.6189458 -3.4888318 -2.7217216 -4.9240723 -5.9706855 1.029744 -3.1948934 -3.0931807 2.414957 5.1559644 5.483094 1.3078847 0.8601072 -1.298614 0.9782794 7.222728 7.881807 -2.648564 0.29558185 2.3835244 -3.478489 -1.6916928 -6.7933526 -4.4074626 -1.5626651 5.1129713 4.21947 -3.627122 0.49457657 4.0375824 5.581528 0.40761733 7.8683047 -5.1297755 8.20404 -1.489192 -1.8812034 -11.046207 1.6036623 1.3612913 4.1391606 4.186033	Amoxicillin is a penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-(4-hydroxyphenyl)acetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of an amoxicillin(1-).
54675853	1.8604475 3.058216 1.1749226 -4.1716094 -5.597211 -7.2094646 -1.1907649 1.4668685 -3.113588 3.4059517 5.372038 -4.0575304 2.7865481 -1.7446401 -0.47869936 -3.56683 0.41639093 -1.3180712 -5.151206 2.895677 -3.7946715 -5.3141727 -1.9914819 -6.0764647 -4.2704115 0.43373156 3.8941453 7.1688347 -3.1363635 -5.5237055 -2.958304 -3.831782 -0.18208654 4.1348915 5.3090043 3.91276 0.4973535 2.4004962 0.96722096 7.268524 -1.6871454 0.66608965 0.52192926 -1.6684004 -3.0791054 1.6271591 0.8289526 -0.75794494 -2.7715402 0.6108846 7.0561075 0.4298883 1.0112289 3.811388 2.7706232 1.3103918 0.77265674 -0.0812786 -0.33860675 -1.407447 1.0237098 -2.7357016 0.6292526 3.6011448 -3.7893946 3.4950879 3.9819908 2.1031914 2.6692793 -1.8380692 3.8599415 5.332432 -7.0451517 -2.7653134 -4.4554677 -3.0198858 -6.1741996 0.77096725 1.3468771 4.02464 -3.5726287 -3.4398491 -1.9760904 2.9186978 3.1140058 -3.5403814 -3.9017146 1.737966 1.8944334 0.72002894 -1.1059952 0.16316752 0.1630445 3.7301042 -2.1299443 1.9779723 1.7581834 -1.9253583 -4.281281 -0.38310188 3.6090837 -2.9256809 -2.951253 -2.9870303 -2.1297677 -0.8532624 -3.053858 -1.5858836 -0.3515233 2.5510108 -0.057463467 -2.442979 -5.304253 -1.9935095 1.9379658 -0.15021464 0.9103176 3.3480287 1.4866325 3.5910506 2.6219897 -2.5427938 0.58957493 -1.6635681 0.2631482 -3.8571186 5.93991 5.622752 -1.5097167 0.66409993 3.290804 -1.3293997 -6.887087 2.926598 2.5919888 1.1069059 -0.15169212 -0.64543295 8.557828 1.3916651 0.1255188 0.012136463 -2.1747775 3.874519 4.85823 -9.182626 -2.2519433 3.0557897 0.91650575 0.16073875 -2.0644455 -0.9872604 -4.4755993 0.440447 3.183534 -0.92465556 2.939408 2.267497 3.0738301 -1.7885431 -5.949191 2.810761 1.3737181 -3.709203 -0.158125 -4.5942106 5.6153316 4.8718553 -4.0743756 0.057201438 -1.5237049 5.131639 0.8904669 2.1537836 -0.6439486 -1.8006717 4.579525 4.9270434 -0.9100979 -4.981357 4.5853543 -2.303121 -5.411215 0.9547969 0.70897925 -0.72739196 -6.009633 2.2852492 0.17912751 2.4820178 4.645662 5.352706 2.7798297 -1.6005923 -1.3273551 1.2301539 6.228687 0.15743358 1.2981604 -0.13760093 -4.128218 0.44023997 1.1236064 4.893319 -2.2691524 -2.0332656 4.485645 -0.7643603 4.2684865 1.6274782 -0.19257507 0.17543283 0.9127841 -1.2381983 4.7300205 -0.90770817 -3.2219653 -3.089057 3.174171 2.1538317 0.6980258 3.3266466 -5.1525145 2.8919325 -5.7437577 2.3041942 -0.31636018 2.8860688 -2.6413603 2.4633944 1.3407757 4.184084 -2.944486 -2.0868402 2.0309265 -1.4729027 1.5393537 -3.17416 -3.220832 -2.1119585 0.62382257 1.7459182 -0.9558595 -0.8804479 1.5681534 -1.9466368 -1.4947581 2.0251832 -3.195347 -0.49868622 4.444787 2.127829 -1.6401358 1.6767292 -1.4146916 -0.7979287 3.1952403 -0.8661624 1.5365367 -1.8651243 1.269754 -3.8088481 -1.1191001 -1.8858533 -2.0663195 2.8173926 3.2388942 1.1148709 2.223648 -2.7961175 -1.1699259 -0.29060447 3.4052966 5.4507236 0.9560103 -0.077393845 1.3654274 1.1521441 -2.3527305 -0.6616795 -5.320341 3.3946593 -0.45214984 -0.50103337 0.7809185 -0.052901857 0.15783359 -0.134246 1.0415 1.548316 7.2718925 0.7987903 1.4081508 -3.542915 -1.8697917 -4.0277233 -0.91232145 0.34301513 4.5611525 2.4909103	2-hydroxy-3-carboxylato-6-oxo-7-methylocta-2,4-dienoate is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy groups of 2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoic acid; major species at pH 7.3. It derives from an octa-2,4-dienoate. It is a conjugate base of a 2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoic acid.
442904	-3.050593 0.4124944 -0.36997712 -1.955569 -1.1669642 -5.146307 -3.4287965 -1.2640429 -0.5743103 0.7498512 5.549948 -5.5364265 1.2722884 7.301939 4.455173 -0.4998326 2.7182753 -0.36060366 -7.769444 4.179702 0.054497957 -3.2656114 1.5420986 -4.0816135 -0.46858734 -0.9417893 -0.37499592 5.9839344 -1.0800493 -1.4225166 1.6656035 -1.7083575 2.1963367 3.3053513 0.31218413 3.1991715 -0.03551303 1.8348445 1.2883615 -0.97534746 -0.41099676 2.777241 -1.4195955 -5.0003724 2.3505936 -3.7923923 3.5479028 -3.4707835 1.9312522 4.112109 4.25417 -2.0764935 2.0273726 2.7897878 0.456718 1.6370006 -2.8483133 -2.0242398 -2.3012004 -1.7019904 -2.3990607 -1.5021935 -1.8579946 3.2600102 -0.62941504 -2.2306294 1.5276474 0.0029794723 0.057213083 2.9695222 2.2699406 0.31215113 -1.7421379 1.1682798 -1.7394854 -1.9984387 -5.764516 5.77506 4.728006 4.9030128 -0.93946314 -3.1051407 -1.4200642 0.6880434 2.1376297 -1.6233659 -2.121511 -2.9654927 6.722148 -1.2727162 -2.3178058 -2.0201128 0.9702375 0.9015545 2.0152228 1.7583096 2.2368329 0.6991766 -1.2318765 -1.0604062 0.8377162 -5.2229166 -4.2263374 -2.264159 0.5131233 1.9052081 -0.5019511 -5.3002067 1.4479281 0.9135614 -2.06339 -1.5187486 -3.5402803 -0.48589593 4.0851536 -1.7909137 1.6449046 0.8816894 0.5074203 2.8419988 2.5935397 -0.03824428 -0.6864266 -0.35645354 3.944282 -5.6832776 4.500505 3.28752 -3.0217128 1.7236292 2.1340566 0.8831341 -6.5060816 1.425923 5.8034587 3.1042047 -0.5544843 -0.026975274 4.4476004 4.8660307 -3.336815 -1.3950738 -3.376708 1.546736 5.540479 -6.4978642 -1.1549702 -0.13927087 -2.789526 1.7712661 3.1809187 -0.90412486 -8.635543 2.3712702 -0.66910756 2.4781044 4.1421647 0.1405317 2.0763159 -4.709502 -4.7318215 -0.042033546 -0.8994088 -1.7164929 5.422246 -2.5684123 5.400216 4.528088 -3.0752 -1.8218875 1.7140208 2.4539585 3.2102728 -0.16278231 1.5583851 -1.2573783 3.3425462 3.8693347 -3.1011958 -0.15331808 2.6289299 -0.3846243 -4.4519205 -1.597653 2.575598 -1.9758468 -4.6790094 2.5073793 0.008145586 1.9777488 1.2564514 -0.6653781 1.8453839 -0.45718712 -2.4253767 -0.36034566 2.3968084 -2.7307906 0.53095204 -0.5999159 1.3823154 -2.35551 1.6397289 2.232959 -0.7970116 -0.63218284 -0.78294057 -0.029184222 2.5504985 2.6796012 -1.2049646 2.5323088 0.1204326 -1.2057145 2.9101017 0.6821245 -0.71221435 3.0092103 0.64719594 -0.37209836 2.4894586 -2.4736924 -3.764712 0.6822049 -3.8285866 -0.62099046 3.8545265 -0.4775657 -0.41764942 -2.0050046 2.3493447 5.9026165 -0.71839297 -2.950495 -0.37247875 1.2863628 -1.945668 0.14964545 -0.6951684 -1.4759595 0.3228663 -0.41582334 -0.9442171 -0.65670204 0.4421868 -1.1450953 1.7670405 -0.15723994 -1.2707491 0.5553094 -0.381094 2.7897677 2.8633373 0.2617486 -2.2386138 -1.1151922 0.043496713 -2.236944 1.1542646 -2.670355 -1.2181683 -4.2068586 -2.892719 2.1897478 -3.4058676 0.90429866 -1.5304651 1.7158575 -0.18353696 1.822907 1.0068774 -3.0231164 1.3325436 5.559447 4.410855 -2.4937146 1.8257196 3.1546063 2.0715017 -0.45920482 -6.092481 -1.9988023 -4.135631 3.4277685 3.8757837 -2.3805523 3.6754475 0.48463112 3.3394415 -0.7582777 1.6569405 0.6943455 4.3434095 -2.4322197 0.9548123 -3.309654 -0.15475407 -1.5029085 1.7672374 3.8852293	2',6'-dimethoxy-4'-hydroxyacetophenone is a monohydroxyacetophenone that is acetophenone substituted by methoxy groups at positions 2' and 6' and a hydroxy group at position 4'. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of phenols and a monohydroxyacetophenone.
129011757	-0.9690616 3.8720047 -3.5845342 -1.4094712 -3.3209996 -8.105263 -6.830699 -2.3775046 2.3042204 2.165733 9.161087 -7.9916267 -0.08216114 15.534367 7.3643517 1.7392497 8.079995 -0.46979165 -13.849696 8.610423 -0.97820425 -6.935091 -3.3474686 -6.0876813 -3.3647017 -0.8787518 -2.9669871 16.28942 0.68324786 -1.8994048 5.0174885 -4.244312 4.8216004 7.228023 6.1885214 1.1981711 -0.7378424 4.707396 1.8637583 -6.046872 -4.042094 4.9016547 0.75605565 -7.11521 4.6607604 -10.085647 8.17545 -8.638916 2.9853542 6.8060637 7.69731 -5.809865 7.0828066 4.1841297 3.178397 4.524171 -8.062532 -0.43521553 -5.1127214 -2.8043284 -1.3815135 -4.4392123 -6.0036125 9.903515 -0.3206746 -1.7803704 3.694598 0.99571896 0.75066155 3.2187064 0.8567678 -0.36818033 -1.5917081 0.7024487 0.0521115 -4.332066 -13.441749 16.066528 10.507543 7.2230225 -3.0637305 -4.5747533 -0.66875905 3.102817 1.9660211 -4.8654346 -0.7273221 -7.667839 18.152475 -5.2771864 -3.2670798 -5.082246 -1.5114739 0.3526687 -2.0435605 2.9526346 4.417483 1.5612906 -0.9240775 -2.6053019 4.781273 -12.495724 -11.009816 -3.4128013 5.146689 5.224156 -2.398644 -9.325939 2.324344 3.7742865 -4.8078856 0.6772192 -2.5994935 -0.85998434 9.941603 -4.859909 -1.6759655 1.0843838 6.0976143 6.3422995 4.019103 1.8119824 -1.880233 -0.952615 9.79089 -15.039835 11.160044 6.905161 -7.0836306 7.0894637 2.00044 1.727437 -13.145145 4.966706 13.870396 7.5673184 2.6905587 -0.64413875 6.3891172 9.801517 -5.262442 -0.78236187 -2.8366203 3.667226 9.116868 -9.315479 -2.8529465 3.2362435 -9.186633 1.2312659 4.336091 -2.6504667 -15.26066 3.5805376 -1.46766 3.1199305 8.39895 1.3195751 3.919959 -8.873308 -10.222025 1.8292043 -3.6093073 -4.1615853 4.868086 -4.7914963 14.790806 9.88319 -6.8022485 -4.2164845 2.507492 5.6340094 6.6190424 1.4039034 -0.96823156 -1.3963119 3.5405848 7.9449897 -4.917327 3.695692 0.71484274 2.1147602 -10.376237 -5.0344806 3.7559583 -2.8466287 -6.564613 3.1795743 1.0911801 3.8817909 4.7771635 0.93447506 3.188119 1.0153601 -3.8177571 -1.707753 6.294646 -3.3644934 1.5207676 2.5240088 4.9325137 -6.3079567 5.4169517 7.6510634 3.0002882 -0.83463836 -1.1038265 -0.39358824 3.4793587 6.193311 -2.0790522 2.1686242 -0.6571712 -4.672229 3.2592719 5.2648416 0.02815634 2.4274197 -0.47933102 0.1771997 7.345586 -8.666312 -6.342843 0.031651646 -6.5756726 -6.318124 5.002559 -2.8091865 2.4993968 -1.8155261 8.577476 8.6062355 4.271174 -2.0361333 -0.016665429 4.0925922 -2.2110276 2.400173 -4.6764474 -3.9748127 -1.730995 -8.725459 -7.101616 0.37107044 -0.207782 -1.9882389 5.829619 0.60747504 -4.5709286 -2.5320094 -0.11755119 8.643565 6.150738 2.1350307 -2.6392424 1.5095992 3.420751 -8.673697 0.11875202 -4.8051143 -4.553553 -4.689433 -3.7279394 2.070015 -8.817753 -1.2589966 -4.392262 2.2134871 3.249017 5.5358214 1.6727226 -6.577196 2.4153945 12.253868 11.406321 -6.277038 2.905494 4.0237436 0.24645418 -3.168071 -16.060745 -5.9823112 -10.14153 8.57018 6.938593 -7.806515 2.4708912 -2.8330848 7.0377603 0.7391285 2.6457539 -0.26737314 12.5117035 -2.682834 3.8071442 -11.184848 0.5128385 -4.486427 2.421868 8.0983515	(13S,14R)-1,8-dihydroxy-13-O-acetyl-N-methylcanadine is a quaternary ammonium ion that is (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine which carries a hydroxy group at position 8. It derives from a (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine.
6971284	1.1432877 1.4208746 1.5860116 -3.0517936 -2.9579039 -3.4601462 -0.81447715 1.6551434 -1.3683609 1.6548465 2.5265784 -2.2404363 0.65955454 -1.0073304 -1.2710489 -2.1722493 -1.835315 -0.3346904 -1.8755068 1.0500056 -4.555423 -3.154398 -3.1864476 -3.2691786 -1.7771087 1.9343286 1.1707515 2.4355104 -1.199288 -2.913107 -1.2168151 -4.3953805 -0.17623414 1.8277957 2.0808918 1.1921291 0.35745 2.253934 -0.7480022 5.115798 -2.6246161 -2.2314641 0.10936539 -0.16587283 -1.4307811 0.9160007 1.2840947 -0.48341766 -1.7883052 1.0754819 4.24598 0.011930257 2.0297601 2.5478082 2.7622366 0.3414291 2.1861424 -0.29321155 -1.601041 0.08759198 0.28226337 -1.4938868 0.33649457 1.3937283 -0.44156784 1.4161375 1.9675646 -0.6196045 1.1800612 -0.17750636 1.5745294 2.2169232 -3.339992 -1.81817 -2.9905422 -1.1933118 -1.4227483 -0.99683106 0.047191247 2.3728547 -1.4322033 -2.2552345 -1.2390522 0.5751417 0.73974556 -2.4768715 -0.9604351 2.7720404 0.55446905 2.1295197 -1.3813305 0.30897096 -0.9934695 0.7071629 -1.6311384 2.7848763 0.709604 -0.034464203 -1.4613234 -0.3836336 2.340995 -1.3414776 -2.3418455 -1.914514 -2.466526 -1.2228767 -1.0909586 -1.0334074 0.12101926 0.9948214 -0.65424657 -2.162947 -2.1050572 1.0156175 2.24903 0.0017324537 2.0249872 -0.6436752 1.2664115 1.1049625 3.1727421 -1.348867 -1.5301116 -0.60798943 -0.3864122 -2.469649 3.0550678 3.2526028 0.3382493 -0.26424447 3.3864274 -0.894632 -2.846462 0.9067697 1.4543234 1.2117057 0.87688464 -0.55234116 5.3870006 -1.1166077 -1.1813076 -0.4670192 -0.34997186 2.6098828 2.6749196 -4.1900945 0.5436245 1.4692724 -0.02054333 0.92018414 -0.6556754 0.00897437 -4.2069774 -1.0981003 1.3936344 -0.19669953 3.6172788 0.8292004 1.1033698 0.61127317 -3.3050122 1.673211 -0.1555295 -3.6810281 0.44017437 -3.671035 2.0065634 1.7869251 -2.2102437 0.89133865 -0.52458954 1.9815311 0.28267092 0.6095576 0.18740144 -1.3793612 2.172807 3.115431 -1.1591916 -5.178182 3.2740684 0.06259801 -1.694118 0.76800466 0.78573465 -1.1329957 -2.1699398 2.1167052 1.4455173 2.7832603 2.9450467 4.6688986 -0.004652858 0.00082910806 -2.8531036 0.36558837 1.5505244 1.1054627 0.34198636 -1.2805555 -3.2005255 -0.58876806 2.2530181 3.8488512 -1.899096 -1.1498364 1.6229117 1.6081201 1.9700017 2.3426175 -0.9138381 -0.86719567 -0.4822688 -0.45166087 1.5970603 -0.5560942 -2.9511905 -1.2029555 1.341984 1.0058 1.1039044 -0.18800813 -2.4048789 1.8306772 -4.2950463 -1.0227422 0.7716576 0.5912754 -2.5172393 0.960744 -0.29566827 1.8287284 -1.8973556 -0.8242507 3.1776118 -0.85749036 2.6873813 -1.2278492 0.38667318 1.3077054 2.0614429 0.7652659 -0.6247717 -0.88529485 2.3301363 -1.8058797 -0.43307188 2.302837 -2.011062 0.03938818 2.9505823 2.080182 0.20192248 2.1732118 -1.3220453 -0.66132236 1.9861274 -2.2233922 1.1969233 -0.45027897 2.1841304 -1.0925181 0.5130877 -1.1834997 -0.49706972 1.9264858 0.20986487 0.22781274 3.080043 -0.80102265 -0.0874297 0.033383787 2.6851642 3.8791726 3.1994882 -1.5608509 2.7966537 -0.1421528 -2.6067648 -0.95467275 -1.9926275 -1.0910596 -2.8261247 -0.8526237 4.172045 -0.9510234 0.2511791 0.034765135 1.3344353 -0.2692825 6.48011 0.8568265 2.438549 -3.9651535 -1.4741521 -2.9137428 -2.1256552 0.16605419 3.875054 0.6177559	N-(carboxylatomethyl)-D-alanine is the conjugate base of N-(carboxymethyl)-D-alanine having anionic carboxy groups and a cationic amino group; major species at pH 7.3. It is a conjugate base of a N-(carboxymethyl)-D-alanine.
26058	1.4992357 -3.588872 0.3038643 -1.5106144 -5.249309 1.2150042 0.5015006 1.978509 -0.71360475 3.9440846 2.9082875 -1.270874 2.0624144 4.6989574 0.49033672 -1.8034476 6.971812 -0.3291896 -5.169243 -0.765403 -3.6734805 -2.0425158 0.58397996 -4.675868 -5.015214 -2.5484154 2.138417 8.471618 -3.7394319 -1.1727474 1.2781976 0.7436701 0.5204552 6.332515 3.466911 3.6343331 3.6104987 -0.31635797 -3.2030258 1.9563296 1.2407637 -0.43140376 -0.08729851 -4.2790833 -2.0883064 -0.6574799 4.423898 -0.9727955 1.1179281 3.8096418 2.3527744 0.006389074 3.2771263 0.1874578 1.6604552 4.7321324 1.7028455 -1.58571 0.43436074 -2.520187 2.9326775 -5.1313314 3.3769708 6.6215487 0.052838817 -2.2307706 3.6778128 0.92025125 1.4985387 0.93227863 -2.3068936 2.9980135 -5.410733 3.241216 1.2956843 1.26606 -2.9421997 1.0743346 2.844971 1.1701344 -1.3467172 3.9312155 1.623273 4.048815 0.96541345 -2.6007895 3.2394128 0.1688876 5.5688715 -1.3317207 -1.508214 -1.5263722 2.4558878 1.9433492 0.77080476 5.0206113 2.1033938 5.1214066 2.4406276 2.604328 0.32975113 0.9796988 2.9346774 0.73686683 -1.8353294 -0.123879336 -4.180029 3.2920842 1.857978 5.517891 -4.2417397 -4.430524 -6.2012997 -4.0376644 -3.7024436 1.0411298 -0.07836445 0.7562967 0.48793814 3.3530612 -0.11993027 0.6359994 1.7573565 -0.015082002 -2.2408628 -4.2579136 4.0400376 3.443404 0.43937522 5.6748843 3.766756 -3.2480757 -3.70145 0.40349558 -0.83949816 -0.71230876 -1.2653579 5.0815825 4.563063 0.6110221 -6.735939 -2.4508996 0.088228256 2.0330582 4.200506 -9.109288 -2.7285876 2.6004298 -4.3231983 1.2604233 -1.8164225 -3.9737854 -6.579792 5.5341477 0.23913406 -0.83468044 -2.583127 3.1113718 3.7758596 -1.3883239 0.70656013 1.9512949 -3.056088 -4.323088 -3.6260357 2.641459 3.1099086 5.6459894 -1.8312687 -1.8053917 3.0975282 6.036305 -1.6921782 0.65574604 0.0007401332 -4.0280533 4.9070454 5.873073 -3.6827483 -1.116123 4.450214 -2.3748567 0.12351029 1.7549571 1.346593 -1.1131206 -1.2783817 2.1898377 0.32854703 1.8979907 0.4179735 2.173726 0.2162688 -3.1654794 5.7153273 2.1558273 -1.5750535 -3.403119 1.3404408 2.2377446 -0.28639162 0.06269456 1.648286 0.630846 -4.6207495 1.2700676 -1.1938899 -1.8890188 2.113217 -0.93939096 3.5700634 0.51978683 -1.4851065 1.2953383 0.007493958 3.0981247 -0.8162695 2.9711695 2.5114903 2.700045 1.4356904 -2.027267 -1.2585602 -0.06018231 -5.6298413 -1.6902614 -1.0801437 1.333315 0.98097396 1.2277942 1.9555659 3.07031 -0.30878127 -0.8836068 2.1261108 0.12020373 1.5606917 0.13604864 1.0151632 -3.1874745 0.09440845 4.1925054 3.6463373 -2.5074022 1.0911138 3.4161859 0.20861913 -0.7512431 -2.7539246 0.02317644 0.86745334 5.412636 3.6755254 1.5022708 -2.841269 -1.2480854 -0.86753714 -1.4164171 0.699322 2.3686123 -0.25891557 3.7263963 -2.933673 -2.9485493 0.16407867 0.33722937 2.6177344 -0.059214346 2.8696904 0.13244739 0.94140345 -3.4323213 -0.23734264 1.2991219 3.1739242 -3.5670319 -2.7055068 3.0620844 0.09623314 -1.1136216 -6.006565 0.5952726 -6.3096733 0.9815408 3.1608355 -0.3135286 -3.7938733 -1.2461278 4.37849 3.780629 5.2933593 1.8229041 6.4343467 -4.541045 -2.869672 -6.6540384 -0.7599522 6.23723 0.20265628 -0.17753756	2,2,4,6,6-pentamethylheptane is a branched alkane that is heptane carrying two methyl groups each at positions 2 and 6, and one methyl group at position 4.
441140	-3.2273145 4.553338 -4.0204616 -0.39262834 -3.7089121 -6.2447596 -7.13896 -3.3464332 2.163299 1.2024511 8.689011 -7.4005184 -0.36271608 14.941949 5.6706476 0.03764002 7.579182 0.8175944 -14.431191 6.6628714 -1.821219 -7.0751805 -0.053928226 -1.7943174 -3.6857536 -1.3988273 -3.5322027 11.655327 0.07479505 -4.069339 1.6401583 -2.8493512 4.752159 7.163248 4.143651 4.200189 -0.26014596 2.60055 0.7732686 -3.0883183 -0.6242645 2.8389955 0.9806152 -9.011462 2.7151213 -8.017307 5.0167913 -7.3498416 2.2067585 3.2882638 6.255036 -3.70888 5.189654 4.023048 1.1520479 5.649104 -4.6369557 -2.5244462 -4.4102964 -2.655943 -0.8608352 -1.2686727 -4.9974732 6.660319 -0.27143624 -3.7379608 3.5836742 4.5715647 0.5040232 3.4929395 0.8955754 0.7374231 -2.8819323 0.9284125 0.41609287 -2.916204 -6.4143753 11.558574 8.00671 9.574292 -1.9657972 -4.363375 -0.23730859 3.0043979 1.1678662 -3.4707098 -1.8608491 -5.226913 12.967237 -4.2581515 -2.208797 -2.7728572 1.2595174 0.010265559 -0.2705245 5.42501 1.5288109 2.4918091 -1.3095219 -1.6264101 1.0002333 -9.359227 -8.632549 -3.015455 4.3147426 3.858877 0.51876265 -8.696628 -0.0035261847 4.127841 -5.311763 -1.9921836 -3.4282074 -2.2822917 6.850821 -1.4365028 0.9642671 -1.1878258 2.7731123 3.4079504 4.226416 -1.2180078 -3.330411 -0.6460732 7.081174 -9.229988 8.742406 2.882003 -5.471278 4.8436866 3.5778322 0.39451823 -9.565683 3.2077763 11.647836 5.1527987 1.6697314 1.3487005 4.350284 8.992522 -3.3894072 -1.5687919 -4.426655 1.8406467 5.74497 -6.4957113 -4.7004633 1.7056749 -5.084339 -0.5255999 3.8965728 -2.1354957 -13.303067 4.1115966 -1.038415 2.1962953 7.0158367 0.16185816 0.81005913 -5.991548 -4.58909 2.374727 -3.5802405 -2.2995205 5.3091793 -4.8457184 10.646697 6.5786166 -6.3366303 -3.5744672 1.4541193 4.063954 3.996945 -2.1458411 1.7796861 -3.7820542 2.3355782 2.770989 -3.023015 2.1194582 1.9565026 1.0435098 -6.919119 -4.6747336 3.3414931 -2.8666203 -9.213387 6.43487 1.5847435 1.7999669 2.4399903 0.6956688 3.1163042 -1.628922 -1.8741629 -0.50662035 5.0882444 -5.7586927 0.5487628 -0.07018236 2.8094678 -5.069649 3.066713 4.7419987 1.7063752 2.269694 -0.8250265 -2.52216 3.8961475 2.7787862 -2.4457006 5.5236483 1.1946917 -2.9736717 3.8381872 0.4184341 -1.1100687 3.820797 -0.73903334 0.8058248 5.5896697 -8.013592 -2.4170296 0.9653805 -4.136428 -4.5275273 5.570425 -4.4735727 2.1703982 -4.054287 4.6470346 7.835743 3.184087 -4.0850716 0.018364586 1.9531127 -0.96016526 -0.27325344 -1.7196679 -2.988664 -2.1175566 -4.49974 -4.8448534 0.58793294 -1.5405711 -2.794863 4.5088334 0.18979353 -2.6606476 -3.3379102 0.40188968 3.3926742 3.8683472 0.33242542 -2.4522169 -0.3568528 2.569802 -2.473228 2.5005653 -3.422058 -3.4041686 -4.220255 -5.0014987 4.2398143 -4.646598 -1.0353532 -1.0818503 0.84258133 -0.106135055 1.8452357 3.0485346 -4.7636733 0.9016144 8.584595 7.761061 -3.6268513 3.3911717 5.7738314 1.2048402 -3.1681728 -12.702733 -5.214449 -7.2298517 7.227303 5.13124 -3.649475 0.7441981 0.71619284 5.50251 -0.6466799 -0.02060049 1.7928283 8.742337 -2.9986792 1.8573087 -3.8682892 1.7253661 -0.8583549 0.86048186 6.886439	Griseofulvin is an oxaspiro compound produced by Penicillium griseofulvum. It is used by mouth as an antifungal drug for infections involving the scalp, hair, nails and skin that do not respond to topical treatment. It has a role as an antibacterial agent and a Penicillium metabolite. It is an organochlorine compound, a member of 1-benzofurans, an oxaspiro compound, an antibiotic antifungal drug and a benzofuran antifungal drug.
46926229	7.970877 19.227089 6.783797 -10.183235 3.2010162 -26.006153 -5.002557 16.888079 4.9440103 15.793388 19.253426 -13.862378 0.03342047 6.8306623 6.5695634 -13.409879 6.5564814 -2.1898928 -32.773136 10.587622 -21.11021 -20.75191 -20.554361 -19.60916 -17.71799 6.948263 6.592132 21.762278 -8.88832 -18.044731 -3.2260787 -4.1350927 3.254363 16.07139 21.276129 9.448549 4.233882 20.024841 1.3496473 6.7721276 -12.521397 -0.33035827 -3.5071204 -10.0503845 -18.11445 3.0950844 7.9936457 -0.78311396 -5.0039506 7.7855587 25.492496 -3.0723214 15.762318 13.623119 20.068733 -5.021508 2.6482356 -3.5517256 -9.56249 -13.58471 7.3732176 -11.796882 8.598053 14.32563 -5.541017 1.249127 9.656727 0.6526903 8.055964 0.7253345 3.5650856 10.033885 -23.781307 6.2683024 -4.7598157 1.3885473 -21.967276 7.070125 6.9899735 5.1772695 -10.175123 -12.711498 -3.6264236 8.25469 4.4885826 -3.3384452 10.345812 8.79205 15.099391 -7.8164105 -5.229823 0.3894236 7.995998 4.6177144 -9.444821 0.08220154 17.228891 -3.054707 5.1361856 1.8499575 11.421421 6.6777534 -12.347192 -3.6123853 -4.9888864 -2.672792 0.08529414 -4.222099 9.276324 22.16724 -19.096605 -4.6935387 -15.839862 -3.2626817 14.917243 -0.919739 -2.8917298 1.4829209 14.946455 15.884706 21.635208 -4.1179194 -20.805143 -0.6159225 11.726815 -27.143753 31.191328 18.357065 -2.9168327 22.050236 13.96656 -0.61204755 -20.53995 20.535032 26.387491 2.4456892 7.2042675 -0.26450098 32.671497 17.997946 -1.6404208 -6.421323 2.939817 19.969055 28.254026 -28.675064 -4.42143 26.441467 -23.676819 2.7651114 12.176159 1.5270405 -26.259329 2.3412054 -2.991339 3.6998277 19.23204 21.994946 26.1637 -12.719364 -19.04066 4.609661 -19.044037 -14.226591 9.929105 -14.245479 26.937904 14.9637165 -21.605639 0.21629277 7.5260515 15.02367 11.3164 -5.0141706 0.16868396 -8.142739 26.195042 12.8783045 0.8992943 -7.8260994 3.4755535 -0.9971385 -10.622147 -3.0642579 12.669346 0.7659565 -6.5504837 -2.0351377 2.7337146 0.14868587 16.38832 16.317253 4.3592615 -3.3188832 -8.38916 4.8600607 6.842193 -3.4359534 -2.49922 -1.2645956 -10.864393 -10.115037 11.910116 20.165382 1.0659359 2.5985997 5.063346 -3.4561186 14.502272 14.020992 -0.0048160106 3.6547947 0.3212296 0.84179634 2.592974 9.47066 -4.409869 5.1456213 14.624124 0.9405549 -1.669151 -4.3239665 -12.31812 8.947784 -19.200691 -8.281069 -3.2594607 1.7076495 -0.019976795 -1.8683636 -1.2830079 14.428272 -7.8315115 -8.948333 3.2465215 1.733941 18.647532 -7.661122 -4.2084346 -6.8420086 8.936011 2.0371063 -2.3151124 -8.443443 12.1488285 -1.2903382 3.0723324 -4.5851054 -5.285992 0.32004714 15.913382 7.8882513 5.6594963 0.4078045 -2.792546 7.332849 7.6372657 -20.104137 -4.41735 -6.2367754 -0.9545365 -12.567211 -3.2089593 -3.2664142 5.81256 -0.7757361 6.694264 5.919849 11.334143 -7.708044 -2.1165855 6.2117352 18.213305 3.524942 22.425312 5.767962 0.07523069 -11.805176 -0.42695874 3.39897 -1.8047993 -3.1431217 -10.660228 -1.2995223 14.500925 -9.264398 0.105642855 -8.097389 10.08496 -3.5834382 21.987011 2.093947 15.540312 -6.2641053 3.4192753 -19.06007 -2.6161993 10.492893 8.606717 8.75624	3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA. It is a conjugate base of a 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA.
70678726	-4.708387 11.354996 6.176167 -0.8245304 0.8704301 -32.012135 3.7928338 -1.4802136 19.577864 6.9001517 -1.3312411 -8.095665 -16.292341 12.085205 8.587955 -3.8585727 9.141599 -14.123525 -39.000557 18.05481 -9.464872 -24.436453 -17.609808 -7.4707184 -14.601884 3.9294624 3.4225576 9.746739 2.9906936 -9.430674 4.045652 -2.7348292 4.6717143 14.091813 27.956394 -0.4225691 -8.486998 16.112328 3.3416216 0.0139727965 -18.08285 6.112399 -3.4550498 1.5335608 -4.580552 -0.1509111 -1.7289875 11.220745 -1.2642852 34.0105 11.167074 -5.087383 16.34863 1.3821871 24.733124 0.8632414 -6.832928 15.921592 -6.1505604 -3.0427265 6.8675656 -11.744255 1.4459043 8.925613 -9.784118 -0.39650154 6.8724804 7.3489647 -1.6856372 -12.790481 1.0185542 7.3022547 -16.481682 7.2656145 0.45065188 -11.053586 -27.284224 18.183653 -1.2347672 3.9977782 -15.13759 -11.290183 -8.522959 4.7795477 8.713711 -3.5005953 14.606106 3.5924225 12.300787 -5.6059036 -2.1803656 -0.68750596 -1.01968 4.984604 -2.8357651 -7.867948 13.357892 5.3295283 0.86708903 -6.2605 15.562379 -1.9691713 -21.83577 -0.54124856 15.731395 7.136 -1.8563243 2.6284316 2.449343 7.3481236 -12.119487 10.3696165 6.98205 -3.5317538 23.40972 -15.788526 -6.5948815 8.4206 16.574911 12.693064 15.001799 5.5591583 -18.185513 -6.032943 10.139354 -31.39297 25.979792 12.480594 -20.684532 12.740432 -0.48112857 6.5477333 -19.816341 26.40786 34.207104 7.4330125 8.427318 -5.8030286 24.303488 22.215014 -13.580761 -0.21418774 6.107422 6.467795 34.71614 -10.941165 -12.857957 25.570812 -20.748568 3.474586 14.299989 6.757313 -15.362856 6.4622083 -0.31575975 8.925041 29.645653 15.443493 31.17447 -7.547617 -29.030567 2.2756946 -13.507438 -0.6524347 9.179696 -3.9119344 44.96772 12.334064 -17.440271 -0.62391186 13.076534 18.565289 12.60147 -3.3289351 -5.3216224 1.2081424 19.620934 19.811419 -4.7783585 -2.728772 -17.84041 3.5631475 -15.954646 0.0696578 1.2688065 -6.7143984 4.92285 -12.987371 5.554068 -1.7276461 10.400495 8.679071 4.0315123 11.050082 1.7700703 11.51711 2.775739 1.524026 3.4781094 3.677622 2.1585855 -2.0777287 8.9308 21.715569 8.562852 -1.2632531 -4.2128296 1.3105711 -0.48644274 12.885811 3.4627972 -4.127188 -12.538791 -6.450064 -8.737847 13.310067 -2.8428674 0.87081707 7.2311087 -10.158461 -3.8243816 -2.3076816 -0.44485432 15.319197 -6.41711 -15.923665 -15.511035 4.6627283 7.8391337 7.2432 0.46565855 4.101279 4.784076 3.0323296 -4.4698434 1.8601677 17.364563 -1.404367 -22.23297 -10.058804 -5.947538 -2.4271264 -1.6334634 -3.3799155 13.745668 4.40428 2.844082 -11.310848 -4.0451307 -4.274003 5.6897655 5.3258677 -10.954536 9.934386 11.022849 13.71821 0.1342902 -23.461033 -10.398254 6.931236 -12.365916 -9.63567 3.866313 -1.7336296 3.025777 -6.207918 11.444432 8.50535 16.061779 -2.8048031 1.8186641 0.27704683 1.5818882 1.3334578 24.348572 22.361046 -2.496172 -10.758009 11.457048 10.488951 0.5553124 -5.080989 3.7071147 0.83222294 15.597942 -14.300954 -9.91789 -7.0522246 19.819029 5.911314 6.9685526 -9.619915 27.791296 -2.77305 6.504493 -23.765976 -3.7772293 -6.468583 12.936656 5.8982186	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp is an amino tetrasaccharide consisting of alpha-L-fucose, beta-D-galactose, N-acetyl-alpha-D-galactosamine and alpha-D-galactose residues joined in sequence with (1->2)-, (1->3)- and (1->3)-linkages, respectively. It has a role as an epitope. It is an amino tetrasaccharide and a galactosamine oligosaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp.
46906031	-0.06636673 2.6765518 -3.3588407 -3.3182814 -0.30799627 -4.6253815 -0.9323883 2.337645 -3.103083 2.1629915 2.094013 -7.3334813 0.5221476 -2.2332041 -1.1900768 -3.9614048 -1.7288575 -2.4834445 -6.854222 2.71451 -3.6589668 -2.9838746 -2.6406896 -3.0359201 -1.6637664 1.8759071 -0.4969491 2.0381136 -1.7168444 -4.9243994 -0.23494774 -0.67378074 0.49818227 4.467792 4.055614 0.6882378 -3.199236 1.813507 1.6839591 3.0476737 -2.6905549 -0.19660735 -1.5273311 -1.7481472 -5.664531 0.41860458 -1.0795249 0.8894227 -2.5854735 3.1965108 2.4296188 0.024911031 0.008937666 1.7719944 2.2068188 0.61024785 0.697155 -1.4566152 -1.7490367 -2.8958998 0.11510417 -3.2781339 4.0634193 4.162528 -3.4493191 4.2882195 2.9703643 2.3306487 -1.6107814 1.139115 1.7020278 3.271905 -5.654155 -1.0547526 -3.0007706 -0.5301493 -1.341889 1.4227791 0.2750284 5.441631 -4.111654 -1.3937644 -2.665742 4.471488 2.263273 -2.824474 0.6745375 1.1917278 3.6130278 0.4954126 -1.6194046 -0.1069673 -1.3970275 1.2070419 -1.0930161 1.1581564 -0.2604797 -1.4635984 -1.696509 1.0115136 3.5091388 1.0479839 -2.067899 -1.4413389 0.03906536 -1.5671618 0.57773435 0.46483055 -1.6011122 1.3271841 -1.8314984 -0.6570567 -3.1207387 0.89704025 1.8846093 -1.5397353 3.2749567 1.5335035 2.047375 4.145502 0.95084417 0.20903501 -2.983335 0.99020445 -1.5536435 -2.9109843 4.3238697 5.2650294 -0.41666767 -0.7819683 6.3327837 -0.58137715 -2.0750718 2.6429274 2.4368932 -1.2517092 -1.3061415 1.197677 7.467279 -1.1053023 -0.28108406 -0.5499638 0.9536228 2.0949655 4.8644686 -4.8969145 -2.5891635 4.0512233 -3.3894293 0.8185592 1.3544858 -0.55840945 -3.0910082 1.3620365 0.16070822 0.9465955 4.536528 3.0983071 1.9035861 -1.3284913 -2.987455 -0.5172763 0.0070955157 -2.8620408 1.0675237 -3.7367086 6.4484553 2.632821 -1.9495839 -0.36689565 -2.1162584 3.050429 1.0434307 0.897616 0.31265435 -2.4414186 5.1685705 3.1256137 -4.1635623 -7.4165697 2.1600199 -1.4489456 -3.2013867 -0.59141564 3.1315718 2.5584762 -2.0535028 -0.38857898 3.8559012 3.229784 4.9945865 5.15967 0.05875054 -1.95019 -2.2641 1.0598111 1.8413764 1.7385467 2.0867949 -0.85152024 -2.9431517 -1.5279374 1.0311167 2.4112837 -0.24320866 -1.953798 2.1173546 1.421006 2.6225286 2.7241156 0.30853826 1.5534232 -0.4797672 -1.2854317 1.8090352 1.3156774 -2.1916356 1.2956874 3.342373 0.93714035 -0.3926208 -1.2907126 -2.11429 2.0888734 -6.411476 0.9578863 -3.722598 -1.6151651 -4.1456304 3.7045445 -0.4381946 2.835321 -3.7655218 -1.3068063 2.0239172 1.6527089 3.1977637 -0.74549377 0.97097635 -1.3090837 0.7419141 1.2470688 -0.55873877 0.91728425 -0.9417726 -2.5916066 -0.3458373 -1.1515894 -1.825227 0.078318134 3.2798338 -0.2768625 -0.64325726 4.4675555 0.45988816 3.3317015 2.5583205 -3.8307552 0.6391349 -0.1427652 -0.1001602 -2.3435028 -0.8455299 -0.18027213 2.9891884 1.083449 2.492231 2.442827 3.1096642 -1.0608394 -3.8910635 0.092055336 1.9208195 1.0931785 2.663919 -0.8468148 1.0180957 0.65487784 0.25856966 -1.5314806 -1.7491363 -2.3169847 0.1658666 0.11302089 4.4583745 -2.3272827 -0.39766008 0.5175705 1.0654447 -1.2400223 5.044923 -1.7404678 1.9154377 -2.3994844 -0.7300714 -5.052085 1.2305685 0.9230242 1.8748939 2.6435359	Amino{[(2S,5S)-5-amino-5-carboxypentan-2-yl]amino}methaniminium is the cation obtained by protonation of the imine nitrogen of (5S)-5-methyl-L-arginine. It is a conjugate acid of a (5S)-5-methyl-L-arginine.
641297	-0.24829999 3.3727143 -0.14474276 -2.8098364 -0.22769581 -5.779949 -4.685266 -0.22510362 -3.1434438 1.950489 7.712951 -4.9548025 2.9458907 5.4279733 2.8788214 -1.3715357 1.9906148 0.1621896 -6.4711237 4.712447 -1.6335087 -1.4430773 0.9326832 -5.0191245 -2.028357 -1.6968229 1.0266821 6.7015033 -1.9210099 -2.7215478 0.450703 -1.142122 1.0366526 2.6788442 2.2946448 2.8146343 1.2329048 2.0980425 1.4635856 0.40661052 -0.14496213 2.9718142 -0.07002932 -3.5786705 0.7643933 -3.2879786 3.0496519 -2.8544865 0.04975362 1.4312161 4.861198 -0.19073969 0.3398709 1.758244 -0.64098066 -0.2581934 -1.9482988 -1.8819975 -1.4880216 -0.9175343 -1.8766136 0.42637312 -1.9139361 2.726509 -0.72590995 0.67766166 0.23121294 -0.4606296 1.8255188 -0.15044041 1.0932202 1.0556722 -2.1081276 1.4048924 -1.9945672 -1.7399205 -6.1830606 5.712146 3.41907 5.700066 -0.2951387 -2.867608 -0.5218405 0.6538232 0.62652546 -1.5742462 -3.3549974 -2.5766106 5.230386 -1.6702256 -1.27378 -2.7002463 1.8590469 1.6727861 1.085521 -0.34282342 1.6181893 -0.9360956 -2.8983457 -0.34655425 0.2228927 -2.7958717 -2.9946237 -1.8680174 0.7429055 2.8090863 0.5450928 -6.137096 1.305935 1.9863929 -1.3586303 -2.8422213 -5.0236697 -2.3033001 3.858248 -0.98338616 1.4667393 2.6429162 0.5842513 1.8294563 2.5553887 -1.3541307 -0.45515406 -1.0543827 4.773285 -6.0316358 3.7851033 3.089248 -1.3435954 1.4853611 2.097511 -0.41674158 -5.171359 1.8595957 2.9169447 2.3157616 -0.97919625 -2.0550227 2.3470416 3.918578 -0.8320676 1.0305457 -1.2021043 0.6627328 6.036362 -6.2534494 -1.7696384 1.676195 -2.2840912 1.1782132 3.347751 -1.8518671 -6.0536304 2.4730434 -0.1762734 1.0161567 0.6689084 0.5921246 3.3796244 -4.804193 -3.4485645 0.38431582 0.08010654 -1.6681249 5.356358 -1.3596742 5.820083 5.324097 -3.6569684 -1.2648584 1.4073849 3.1785789 2.1539135 1.2289033 1.262897 -1.609993 3.7654977 0.6796517 -3.3628497 -0.52197677 4.001788 -0.71347094 -4.3138695 -1.5258054 1.9287989 -0.96224654 -5.6144223 0.8657724 -1.2583889 0.1106132 3.1507912 -0.58837354 1.881149 -1.5711937 -0.89304787 0.19279502 5.157422 -1.0877676 1.2699068 0.7097383 0.36321574 -2.5756474 1.3861878 2.1575277 0.5775223 -0.24937212 0.2561152 -0.8425234 4.1420145 1.2320552 -1.7930672 2.6356945 2.0339086 -1.3358305 2.8541138 1.00516 -1.4496124 0.7661085 0.6744839 -1.2600176 2.4195976 -2.1802835 -5.257878 0.013529688 -3.8601751 1.4556912 2.75157 0.6098867 0.0722345 -0.86929727 2.8096843 6.6380577 -0.1046339 -2.8331127 -1.6400671 -0.40856794 -1.7428348 -0.9922559 -2.0697467 -1.4534632 -0.24974412 -1.0052283 -0.18259546 -0.8199955 -0.7504514 -0.47036746 0.28991276 -0.12291244 -2.738568 1.2930732 0.09162069 2.812426 1.93698 -0.96629804 -1.6105791 -0.28576094 1.6326677 -2.030981 -0.09699135 -3.3513186 -1.1144047 -3.311037 -3.9991977 0.8113871 -3.015406 0.70720255 0.13460916 0.8833637 0.35085434 1.0520054 0.33143145 -2.936553 1.2913951 4.2096553 3.3627737 -1.3373026 1.9774842 3.5981274 1.9003439 0.035074163 -6.6506796 -1.8767408 -4.328395 4.631335 2.1828437 -0.7635632 4.1356864 -0.8642295 2.3981302 0.41288882 1.2732601 1.1414636 3.984335 -1.6342705 0.9953537 -2.8030949 0.12490058 -0.16384077 1.2463478 4.5725846	Methyl 4-methoxycinnamate is an alkyl cinnamate obtained by the formal condensation of carboy group of 4-methoxycinnamic acid with methanol. It is a monomethoxybenzene and an alkyl cinnamate.
642034	1.5497122 2.0888119 -0.02081393 -1.8392237 -2.130497 -1.9648141 -2.2630048 1.2677108 -2.4072251 2.6540797 3.3935802 -1.2950342 2.3226519 1.2493327 0.61017543 -0.87966394 3.425915 -0.2036477 -3.5568438 1.9740207 -1.0110525 -1.6950219 -0.7938407 -3.0379102 -2.5744927 -0.4705672 2.139325 3.879338 -1.6214826 -1.9917252 -0.9282867 -0.2559707 -0.7011297 1.9319184 3.8133461 1.8924978 0.83711565 1.5139232 0.6413388 1.3360715 -0.00678809 -0.530552 0.37338185 -0.0459712 -0.74578625 0.8034626 -0.434668 -0.7853781 -1.0792174 -0.21829796 1.9887823 0.74905044 0.34537405 1.4697642 -0.11737249 0.81456876 -1.3973006 1.9237937 0.86080503 -0.8110612 0.73463625 -0.3981519 -0.6254696 2.8763974 -0.5019869 0.85719913 1.052153 0.36575443 2.6217804 -2.3550127 2.8859363 0.8492681 -2.2157454 -0.2149233 -0.9812668 -0.5595014 -3.5528817 2.2733796 1.9773755 2.7544546 -1.5766705 -0.6287747 0.013367295 2.895103 0.74292004 -1.0190803 -3.280863 -0.4495332 1.8238347 -0.43578935 -0.17480348 0.9889313 1.4673383 1.5605001 -0.7943013 -0.3707582 -0.4273249 -1.6724001 -1.5008711 0.38836813 1.8126125 -1.0486848 -1.8989846 -0.9304874 -1.2071007 1.4501587 -0.9688008 -0.38297915 0.88046163 0.5130566 -0.16371004 -0.84785986 -3.003451 -1.9348109 -0.44786403 -0.92012733 -2.1338189 2.012988 1.3751396 2.5106277 1.8545806 -0.7094317 1.7611263 -0.79602957 1.4533098 -2.6615877 1.5108929 1.2408237 -1.802277 0.50447357 0.21418154 -1.8958629 -3.1181803 0.99635327 1.9711944 -0.7851699 0.2814608 -0.77153695 3.9649122 1.5227053 0.029095054 -0.042835787 0.62517965 1.3993816 2.1351583 -4.200645 -1.9549291 2.041716 -1.5531301 -0.25902057 -1.4699806 -0.6528454 -2.221966 1.5463142 2.2408988 -0.8879661 -0.6697676 2.4992838 3.2833207 -1.0936455 -2.2565084 2.1699636 1.1006349 -1.1944999 0.91070443 -0.04919088 1.5498891 3.067946 -0.60550654 0.26766923 -0.82288694 2.4113176 -0.4731159 0.29667684 -0.60284126 0.60736907 3.2475681 0.35853738 -0.21895194 0.02584228 1.7201264 -1.1709259 -2.3686175 -0.32112586 2.04977 -0.053756595 -3.7003717 -0.59773123 -0.18800464 0.30993655 2.8658154 2.234702 1.3265675 -0.78126454 0.9096792 2.1687138 3.950385 -0.59139264 2.0666237 0.7980346 -0.32640323 0.46646988 0.8541572 0.6975445 -1.4274898 -1.6364495 1.3737322 -2.190125 1.7764218 -0.6952639 -0.17849213 1.840004 1.5456659 -1.5674475 2.6585424 -1.5382822 0.12626405 -2.7354462 1.7061495 -0.07475059 -0.002154246 3.4646852 -2.1519632 1.8105167 -2.9248831 2.0434637 -1.7218748 1.0300957 -0.3070653 1.1685407 0.46310344 0.7875402 1.0329187 -1.332899 0.19962682 -1.2461815 0.58212364 -1.6376735 -2.0731037 -2.4632552 -0.8090347 -0.22917068 0.2635027 -1.3322924 -0.33859834 0.8131956 -0.9931765 0.047776237 -1.3180262 1.127225 1.5381764 1.2641026 -0.36196122 0.26977634 0.7050623 -1.178304 2.9526567 -1.0315537 -0.929866 -1.6314206 0.43373612 -1.2849681 -1.5805451 -2.1696792 -1.9279225 1.3251946 3.752422 -0.22609593 1.1314112 -0.5008153 -1.6985203 -0.4053855 0.86800015 1.6254463 -1.1014708 1.0169959 0.01035592 2.092264 0.19033077 -1.4178164 -4.004311 1.9389775 -1.1878703 0.5933836 -0.31806844 0.16659868 -0.32414693 -0.8395032 1.2490203 1.7283016 1.3820117 -0.21521957 0.7903495 0.5455655 -0.5053744 -0.06776349 0.06504414 0.4822472 1.2988075 1.6469371	Penta-2,4-dienoic acid is a pentadienoic acid with the double bonds at positions 2 and 4. It is a pentadienoic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a penta-2,4-dienoate.
71627273	8.547304 22.707182 5.757379 -12.3904 9.145065 -27.729275 -5.224294 19.95459 0.29396784 15.79182 20.387585 -20.69155 1.3210676 5.6713133 4.555456 -11.35171 6.0401955 5.1181984 -40.066475 13.133285 -22.930449 -19.465841 -17.85343 -28.331564 -18.35025 14.315908 4.8943887 25.342436 -12.545906 -17.559736 1.1958091 -3.451315 3.0853336 20.27056 25.745115 12.853112 -0.72545195 30.836523 -1.4685771 9.02229 -13.294513 -8.24876 -6.0599737 -9.379162 -26.825033 -0.14061171 4.161302 2.7382839 -2.7331536 14.788792 25.837929 3.1185753 16.521126 15.673451 21.389174 -12.570626 3.1417208 -1.5798881 -6.470844 -15.818268 2.255294 -20.898224 11.376005 27.837976 1.5166223 -0.32654387 3.8011603 0.80675983 8.335249 0.4679117 0.54261404 4.2572117 -24.288536 14.985567 -2.3567305 3.800981 -18.283257 14.903617 7.0238276 7.341273 -14.664454 -10.171475 0.16922195 16.014612 3.620097 -2.719391 14.095724 7.969772 26.587236 -16.445837 -1.5479676 4.674581 13.460245 1.971752 -5.389136 -3.026923 15.079409 -3.2312286 10.922215 11.188129 15.174367 13.541048 -15.91152 -1.5927439 -8.704877 3.7282867 4.1608834 1.6864192 11.263495 29.4785 -21.396664 2.4421864 -19.221695 -5.152096 14.9251175 -4.1912465 -5.308532 6.2607064 18.898056 22.594625 28.049282 2.3414164 -29.918196 -0.7649065 15.073732 -35.22734 33.78144 23.91218 -3.2421925 26.046194 22.810379 -7.06461 -20.791218 22.673414 32.252773 -2.7605612 13.089779 2.7682662 37.58766 15.794122 -7.372541 -3.5546856 5.5499973 20.204123 36.059315 -36.119347 -12.558712 36.035484 -31.049885 4.4457912 18.572992 -0.24027717 -28.234158 7.036309 -13.114354 9.246852 23.285751 29.561954 36.68632 -12.522803 -21.936935 3.6096194 -26.915121 -15.938903 16.3648 -8.707494 33.858315 21.237547 -18.727865 4.225042 9.967523 19.596203 10.178834 -5.3025208 -1.0214 -6.7205896 35.773125 12.385226 -13.806427 -15.0473585 2.3243983 -1.3869636 -10.529033 -1.0274037 21.93645 6.163041 -3.7733212 -4.6046624 7.242258 6.5225205 16.870508 22.237638 0.5682214 -5.3948045 -4.623244 10.107502 3.7703977 2.14094 3.2078693 0.10800089 -13.6003 -10.801117 15.191334 17.942814 4.1144953 -5.231408 3.2894597 -4.2286944 11.646731 12.12725 -0.40520343 4.301174 6.6293874 -5.753378 2.0312915 10.121678 -11.929575 6.5323796 19.751762 -5.178591 -7.009271 -2.580692 -13.109031 12.214069 -32.55482 -7.006161 -10.856054 0.9284464 -4.0046306 5.7470846 -0.86684513 14.175276 -11.8474455 -8.892986 -1.2065005 1.9160389 27.28764 -3.823545 -7.612699 -4.054163 4.1337376 -3.6876442 1.7885401 -7.435466 13.953266 2.6695213 3.7843952 -11.572252 -7.5205293 7.0112505 19.066612 6.280125 4.0289087 3.140213 -1.2967062 4.9780493 9.950522 -27.744144 -12.264274 -7.2593145 -2.3920057 -14.124114 -5.869483 -6.5995173 10.9445915 -4.058083 10.4236555 -4.0650253 15.622311 -8.977877 -5.6246433 1.2780312 13.429763 -0.24485406 19.989365 16.665152 -7.4849377 -16.179129 7.5414925 -2.4370337 -3.765464 -6.819959 -11.380809 -1.7284108 19.134712 -5.1707826 1.7231327 -6.8889093 14.524878 1.173864 20.361311 -2.0207303 18.785654 -4.9025545 5.920948 -22.386227 3.7481384 7.777458 10.0963955 11.608989	Trans-2-tetracosenoyl-CoA is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-tetracosenoic acid. It is a trans-2-enoyl-CoA, a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-tetracosenoyl-CoA(4-).
44251425	7.172959 12.733304 6.355579 -13.701952 3.6036863 -10.843506 -6.9653053 11.839717 -8.84894 9.465779 15.600286 -12.982419 4.7449555 -4.872133 -2.1047664 -9.377484 0.27873838 13.283462 -19.391777 -0.23491825 -10.294467 -6.1471834 -1.166569 -23.21417 -7.9561167 13.258441 0.6245806 19.59664 -12.765763 -12.016247 0.92600566 -10.846963 -4.3504725 11.080601 18.250254 11.123752 -7.0345273 26.468254 -3.425036 11.308223 -4.317082 -17.37168 -3.1624992 -8.195401 -20.25494 1.9448407 -1.8308228 6.451075 -3.5466442 10.635888 18.015638 6.494578 13.837447 10.749233 10.386383 -15.91606 1.4541988 -3.197734 -2.183448 -7.493052 -1.8014381 -19.962593 1.8432014 24.542398 10.289655 2.4350696 1.1110336 -4.7034373 11.899206 -5.4363847 0.9527192 -0.8277605 -11.516417 10.678412 -4.8685956 3.2896037 -6.8973207 13.630587 4.699772 5.0314307 -12.56675 -3.2231355 1.0245949 13.016851 2.6972408 -0.6066446 8.429244 8.323855 24.679762 -12.592367 4.684323 11.515323 13.324893 -3.5874915 -3.4181077 -2.4836552 6.689713 -1.5787542 12.305637 11.92449 11.505344 9.808948 -10.642928 -2.5379162 -18.59821 8.183224 4.52553 -2.1159155 8.494877 19.088696 -10.452236 6.7573686 -18.584154 -2.410148 4.0380635 2.5752237 -6.9079924 5.8471284 13.327455 16.803902 25.821411 4.8660746 -11.780099 -1.0621382 10.7531185 -34.28223 18.276363 24.317223 1.5938332 17.188984 22.704477 -13.248541 -8.984965 9.838231 16.23035 -4.712063 9.490333 5.7618475 27.468992 3.6305394 -11.659982 1.2383531 0.4150905 9.942237 22.379045 -30.824888 -6.58661 24.22063 -18.959124 2.3732572 5.86239 1.9690402 -16.933699 3.152068 -8.227455 8.066223 11.820001 22.544832 31.104689 -3.6003156 -22.76416 6.0173798 -12.239463 -14.220319 16.593306 -0.75062895 11.947198 18.82545 -13.944394 15.679676 11.047586 18.423943 -2.3612711 1.5661204 -4.945764 -2.6001904 28.617674 9.662456 -19.282516 -23.199915 2.3583145 4.4144435 -9.0817 1.509954 13.205975 8.447704 -3.545798 1.2764301 10.559506 15.858994 4.2780757 28.68564 -3.8281772 -1.8152028 -2.0641224 3.2912374 4.983073 12.40918 8.412631 4.6851563 -15.770087 -1.4256629 8.114161 8.34121 5.097361 -11.699316 1.4965043 -0.03502141 2.1880162 4.220027 -10.443839 -1.8001498 9.28407 -18.744787 -0.71151084 -2.8193576 -10.135323 -4.1834984 21.177357 -5.895498 -7.3494577 13.63236 -11.776745 10.255891 -35.366875 3.6832974 -11.524878 -0.08007781 -11.891817 12.599236 2.9352975 6.395082 -9.383405 -10.935191 3.8480375 1.2076638 25.516768 -2.2530508 -10.024826 -0.72622395 -0.4280162 -3.3078547 6.5723276 -7.4049745 6.9312577 5.911732 2.1990032 -2.9354167 -7.195954 18.04194 12.670281 -1.8082556 -0.78919953 2.022121 4.8070893 -5.5620403 12.884892 -17.508274 -12.110115 -8.114949 6.025191 -10.645056 -1.063319 -9.689957 14.00015 -0.69721574 1.840929 -9.961642 15.436759 -7.392369 -10.456924 -4.9896398 5.0363197 2.2512918 4.8664184 24.690308 -6.393555 -11.288361 13.937191 -6.7697268 -7.507981 -1.2870492 -10.110905 -4.492012 18.377893 8.276756 3.8045237 -7.178675 13.0420065 10.794893 16.628498 5.1156483 12.126709 -3.053487 10.332573 -11.975143 6.9638243 0.89049345 6.9353423 10.378127	1,2-dioleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 36:2 obtained by transfer of a proton from the amino to the phosphate group of 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
11233	1.8144231 -1.2014885 1.1320441 -0.77434343 -1.8415859 1.2787812 -0.32314387 1.271757 -1.7295954 2.8452687 2.7874486 -1.473175 1.6839217 1.6158105 -0.21922946 -1.4102229 4.075852 0.041941747 -2.9210203 -0.45910573 -1.978009 -1.3886148 1.0061858 -3.159522 -2.0857103 -0.66739154 0.72486484 3.9905603 -2.0794299 -1.91672 0.4031158 -0.24170154 -0.19971412 3.5617883 2.1411877 1.5301346 1.616956 1.7405187 -0.7057425 1.4761227 -0.11502525 -0.9642625 0.115216106 -2.3204315 -1.3789275 0.13994333 1.5672004 -0.44550014 0.93126607 1.8164849 1.5796647 0.3744539 1.7703538 0.9129337 0.7038876 1.5614179 1.1392616 -1.5233842 -0.5207298 -1.668284 1.2745358 -3.3793223 1.7888205 4.6407995 1.7913651 -0.74037695 0.98386645 -0.92002696 1.3469099 0.6275257 -1.1579963 -0.35386124 -3.3256195 2.0289555 0.5496882 0.63469154 -0.6803589 1.1054345 1.158716 -0.5582019 -0.7252031 1.7267473 0.6695906 2.9674065 0.34075373 -0.82329315 1.696449 0.21146756 3.5010777 -0.8896971 0.31094527 0.7050028 1.3384843 0.42635277 0.6093096 2.1211054 1.5867324 1.8262227 2.8493245 1.5153129 0.7519921 0.93342626 0.7522329 0.99886984 -2.439678 1.3087901 -0.4322086 1.590343 0.53996027 3.8309772 -2.3373334 -0.95687073 -3.4844365 -2.7300544 -1.803168 0.7042179 -0.3333736 1.1822925 1.2595738 1.8365393 1.4740746 0.34293026 0.8080451 -0.28410256 -0.27879268 -2.8940492 2.1723998 2.103035 0.95182776 4.1076183 2.74814 -1.9107594 -2.5737996 1.4620486 0.5026281 0.28967077 0.19979784 2.6075478 3.101585 0.84332216 -3.4415705 -0.42871717 -0.22023565 1.1695333 2.5440657 -5.1474395 -1.6425545 1.9219556 -2.450227 1.648453 -1.2571657 -1.5235729 -3.4962685 2.6504388 -0.588434 -0.21139504 -0.64579487 2.533863 3.3005729 -0.5174011 -1.4433651 0.9771815 -2.17888 -2.5090535 -0.2753145 1.143662 2.1073833 3.583626 -2.193643 0.10486141 2.44975 4.5032854 -0.83823127 1.0609145 -0.3520277 -1.1777587 3.6597168 3.0976267 -2.21002 -1.3973469 1.8890258 -0.5196333 -0.5351757 0.8440468 1.4951097 -0.21919173 -1.0966082 0.9710344 0.18320355 0.94024515 -0.28425494 2.227007 -0.15517807 -0.6357514 2.9511545 0.89540535 -0.14327994 -1.0769011 0.7710551 1.4304885 -0.19308403 -0.44226897 0.55229384 0.75927216 -2.0156636 0.19244151 -0.7723568 -0.9471335 0.56602544 0.13120045 -0.05202517 0.5467602 0.8961537 -0.62831813 0.7629708 1.563755 -1.201567 0.32179403 1.5247561 0.7096277 0.06451786 0.3341902 -1.3903778 0.7203488 -4.243206 -0.21385758 -1.0472424 0.2625722 0.42741078 0.17515436 1.1582882 1.2708582 0.104448214 -1.7946082 0.62373745 0.84019375 1.6942832 -0.31813154 -0.3540054 -1.4802715 0.28922015 1.3427123 2.2469122 -0.75911045 0.55471027 1.3143744 1.2901046 -0.42877215 -1.8089263 0.5630416 0.7336583 2.5590794 1.7209206 0.5783812 -0.64266753 -1.1910752 0.62929976 -0.84853375 -0.6716732 -0.57010925 0.59421504 1.2118921 -2.3508961 -2.6481152 1.1594282 0.42462623 1.319689 -0.9917014 2.3525212 0.08685288 0.40064436 -2.29565 0.97271776 0.8071566 1.3434156 -0.9671914 -2.0497718 1.3293418 1.3374189 -0.5955917 -3.0938482 0.1875818 -3.3415675 0.3904746 2.078834 0.88160074 -0.45027995 -1.707653 1.9035931 2.38178 3.1970155 1.7493174 3.5981307 -1.9568737 -0.085268795 -3.8255947 0.0089132935 3.3249927 0.32544917 0.8902845	3,3-dimethylhexane is an alkane that is hexane in which the two methylene hydrogens at position 3 have been replaced by methyl groups.
46224589	-1.3632784 5.163068 -3.2990377 -2.9900799 1.0296959 -4.2396474 -3.7243207 3.8448205 -1.4238372 0.35541895 2.1361628 -5.155289 1.3369019 1.8889704 -0.39993343 -1.8749381 2.0610127 3.6436396 -7.2709846 1.4255632 -3.7265267 -3.870231 0.01769799 -6.523366 0.511197 1.283509 -0.11716665 4.5181313 -3.9063299 -5.5654716 -1.1014049 -2.5522487 2.728232 5.084699 1.4768734 5.044416 -1.9730798 4.7944837 -0.56960976 3.09933 -0.21003951 -1.1207693 0.13802585 -4.081295 -4.1099567 -1.4346604 1.9911095 0.80091745 -1.1732973 3.1905832 5.2599764 0.8868289 3.4215019 4.8546925 -0.7042079 -2.7012823 0.3626595 -3.2859612 -1.1229862 -2.1062675 -1.4346888 -0.039308906 0.6059338 2.3492239 -1.6296775 1.6680677 1.6179204 3.5337896 -0.76758623 1.9718695 1.6824896 2.501969 -3.3372722 0.38454702 -2.2968943 -2.741386 -3.8946624 4.836316 6.502825 7.75328 -1.8341566 -4.5167828 -0.033366762 5.044858 0.6126679 -0.6468039 0.66482204 0.51561207 7.5476007 -3.9202218 -1.561913 0.001058422 -0.638511 2.722835 -0.77357566 1.5056313 2.1122384 -1.1454315 -2.419074 2.6530988 -1.2297822 -1.0422013 -5.367521 -1.5044974 2.0124798 -0.39322874 1.2371856 -3.725303 0.9522689 4.78967 -4.7666883 -2.1672506 -4.8980746 -0.5964635 4.0507345 -1.5653403 1.8745174 0.36719143 1.8887628 6.3794475 4.5940475 -1.7903877 -7.1144 -1.9285301 6.437277 -6.8838153 7.807578 5.2086473 1.3117554 4.2054806 6.844592 -2.79702 -4.6450095 2.4347744 7.613946 0.86226183 -0.14473146 -1.4436843 5.753398 5.6149645 -2.233994 -1.5410703 -0.7460763 4.22463 7.9330926 -5.9509935 -4.5452023 5.877253 -6.253375 0.73222065 6.4681067 -1.392517 -9.442194 1.8134339 -2.0995977 -0.7214594 6.607249 2.7139919 3.6822672 -4.9091067 -3.1483803 0.8190782 -7.2425327 -2.5441513 5.5793343 -3.4633334 7.354229 4.732937 -4.0233555 -1.9243145 -0.49550253 1.2690433 3.4583232 -2.3775651 1.4336748 -3.2653785 6.3609834 2.9298441 -5.6788735 -1.4735042 4.179139 -1.4438823 -4.3072433 -1.4648633 4.7893133 0.33073655 -5.062257 4.1631737 0.92672956 1.6554147 6.6271877 3.968453 0.08168405 -1.9866002 -4.9607425 -0.7610177 2.748126 1.6282845 0.6975002 -1.1278132 -3.0299013 -7.504546 2.4788048 3.4311304 0.17607881 0.3978953 0.7002961 -2.441787 3.1939702 1.4475394 -0.50445783 6.3231654 3.3323693 -0.51188546 4.4055285 -0.08712421 -4.015901 0.27849382 0.8119785 -1.7683773 1.6629307 -3.1487465 -4.9951515 -0.37048507 -9.220241 -0.2547244 2.827185 -2.381684 -1.1127012 -1.8782542 -0.117728196 6.085735 -0.63649285 -4.008148 -1.1019714 1.1225806 3.2702105 0.69813836 1.5466313 -0.75458795 0.7149716 -5.055961 -2.3867717 0.2012032 0.73582774 -2.993285 4.2486854 -0.5867426 -2.629915 3.096412 6.2250347 3.2617376 1.3146935 -0.16416152 -2.8354394 -0.7697122 5.346202 -5.1771855 0.08809037 -5.606712 0.9144796 -5.6136856 -4.356698 1.3758931 -2.0254478 -0.60192513 1.4395022 0.44041407 2.990995 0.30186325 -0.33501703 -0.45898527 1.6775833 6.1087723 5.4133234 0.5051559 1.1551003 1.3437676 1.607274 -2.0916145 -7.69044 -5.266079 -2.706728 3.0892904 6.688638 -2.4951217 0.7388421 0.5655111 5.3306246 0.041795127 3.5975673 -0.15336037 6.920886 -1.5739505 2.5097387 -5.557352 4.5255713 -0.37203187 1.0920731 4.6593766	5-(6-aminohexanamido)isatin is isatin bearing a 6-aminohexanamido group at C-5. It is an indoledione and a monocarboxylic acid amide. It derives from an isatin.
52921686	1.0828607 12.320418 -4.539652 -21.54737 -8.972312 -16.954334 -5.460886 12.835839 -3.0805526 21.882738 17.61793 -14.273382 12.039811 11.159834 11.480643 -17.573835 14.9269905 -0.9655261 -41.34845 -8.394227 -2.7214458 -21.763111 -16.733358 -24.65817 -14.940575 -1.6979963 8.033174 43.82689 -12.530399 -19.764189 -3.2338564 -0.75446916 7.7024026 10.294131 32.552696 12.480795 -1.7608695 17.678072 1.0998408 -0.8282745 8.902665 -5.094265 -2.3272705 -20.165508 -24.693724 8.48984 0.7354051 6.759437 -3.1652522 19.784458 23.775091 -11.246537 25.971508 23.24708 22.88624 -9.161919 -9.795189 -2.762149 -6.525318 -19.09291 15.320957 -19.164259 5.785884 31.697485 -14.071763 10.662585 9.65877 -7.6844144 22.5327 -3.295693 13.389718 13.336762 -38.009834 9.291999 -7.8774033 0.53369904 -26.510365 11.8229 11.121532 -10.07821 -21.806053 -3.1283092 -10.018949 12.215714 6.1789937 -1.6822615 9.189945 -4.8955345 21.838297 -8.49031 -5.1630707 9.441629 25.219336 5.7884836 -3.8991368 -1.5490361 21.235022 -0.097454555 13.199502 -5.4494467 15.1464205 -0.36304215 -24.854342 -11.800235 -9.312629 12.250159 -3.3146791 -5.4058027 16.024504 17.649479 -15.758933 7.7389846 -27.999638 -3.852771 -0.2760689 -13.689153 -12.986963 10.974038 19.100084 32.515423 27.266386 5.660041 13.560139 9.643662 8.380989 -47.23414 32.380795 27.694271 -10.319969 28.227325 16.128078 -2.394514 -31.432407 23.996752 33.89956 -5.6481614 1.8282344 7.5481596 54.678875 30.033972 -19.724203 -0.3702005 -3.7308154 20.54322 25.488335 -62.174717 -9.7025795 19.471611 -42.776997 6.2140026 -8.99621 0.9786057 -44.944424 18.765316 9.624113 -2.647653 24.597166 36.78499 49.888664 -19.485023 -44.44598 11.021801 -14.708872 -22.755823 10.531249 -4.795079 17.535036 30.01012 -24.77106 6.044255 16.227148 32.80705 0.824058 9.530317 -17.208944 -10.160785 38.56724 28.27362 -14.346952 -15.752997 -4.4340816 1.2626956 -23.32518 -1.8576032 23.464611 6.8893957 -10.608548 -1.5030887 2.483704 5.0488677 5.4359503 36.54516 13.964444 -9.035113 3.3927445 7.476048 19.79808 1.6423131 4.640733 12.511023 -6.018814 -0.41253147 16.706583 20.744474 0.14751267 -5.105663 6.158286 -9.099542 8.911938 6.7782884 -14.535711 8.381505 -1.70632 -23.809063 8.329861 -2.4916203 6.109871 -1.2960911 25.327896 -6.32349 -3.190318 23.159506 -19.352253 16.003828 -34.210224 10.615049 -14.727666 8.973256 0.09710848 9.372577 2.9541895 8.4561 -12.137863 -15.47873 7.2094975 4.177505 15.654339 -15.815122 -18.127136 -23.977455 -4.4022546 10.953826 0.14549133 -12.426055 -0.2123394 9.364547 -0.25131762 -3.872097 -9.532061 19.972378 10.7850685 -0.7287727 0.51279074 6.6134334 6.84718 -3.025939 13.772006 -23.046711 -10.397286 -4.727151 -7.7078013 -28.625055 -11.500406 -1.3706392 4.577673 16.004221 13.932287 10.540625 16.524094 -9.059358 -12.354812 -5.8721495 13.882966 5.3948483 8.256139 25.360298 -4.5416956 -3.3697646 13.8971405 3.5882053 -25.47161 22.478546 -16.353281 -4.641876 20.005007 -9.023301 -4.8110113 -7.6247687 31.410213 19.51477 24.007998 3.5728333 20.70478 3.918348 0.10887064 -22.506115 2.322227 11.465916 11.069526 8.317907	N-acetyl-D-fucosaminyl undecaprenyl diphosphate is a polyprenyl glycosyl phosphate consisting of a N-acetyl-D-fucosaminyl residue attached to undecaprenyl diphosphate via a glycosyl diphosphate linkage. It is a conjugate acid of a N-acetyl-D-fucosaminyl undecaprenyl diphosphate(2-).
439224	-2.5861404 3.1187108 -0.29865497 -3.6273067 2.3316464 -5.672013 -3.2149236 3.8274343 -1.6124034 0.3287874 1.2532176 -3.9379396 1.5783095 0.57199323 -0.14310133 -1.2393436 -0.5638391 1.3002727 -7.031618 3.1049316 -4.9833508 -3.1597888 -2.8980474 -4.526467 -1.2577052 2.2001266 0.41653493 2.4006557 -3.2653348 -4.4882045 -0.0022759736 -2.5500836 2.4005258 2.9408543 0.8491658 2.1621504 0.32599798 3.3082094 1.5073152 4.325123 -1.8941736 -1.5406255 -1.0863495 -0.30580413 -6.1159983 -0.40041086 0.83275485 1.8985481 -1.6155742 3.4125195 2.180738 1.2134627 2.181501 2.9101038 2.2231271 -1.4471157 1.8585631 -0.6159444 -1.9066665 -2.7311254 -1.9941809 -1.7941916 4.7578 2.7400272 -3.4242566 2.1046221 1.3674283 1.1865901 0.74815345 0.86124146 0.17244482 4.4978614 -4.10255 -1.0000837 -2.9730394 0.4993877 -3.9039059 -0.19238804 1.6588972 5.174232 -2.5319762 -1.5699712 -0.026574388 4.039044 1.4434329 -0.9450678 2.5726023 2.6205807 4.0403256 -0.17958947 -2.1425872 0.5426949 -1.4556525 2.0193946 -1.3838754 0.44704247 -0.08753074 0.36788225 -3.6753035 0.19482426 0.08976712 1.8281336 -3.1442962 -3.288281 1.0251826 -2.6375837 0.7255949 -1.4195242 -0.17556843 3.752552 -2.4879515 -3.9319694 -3.1186953 0.038218692 1.8715491 -2.3704283 3.095404 3.0419576 2.9408073 3.9864714 2.140208 -0.3962066 -5.2083983 -0.2533583 3.4198806 -4.215461 6.655762 5.980272 1.7743669 2.3714666 6.539846 0.5965368 -4.22578 4.039145 6.130997 0.6682208 -1.1959932 -2.8901227 9.198305 3.2340355 -0.22388665 -0.5426353 2.4130197 5.6667256 6.6108103 -8.03294 -1.2046459 3.798961 -7.060208 1.5752765 3.476286 0.97522223 -6.222561 -0.047017425 -1.4413576 0.1308123 6.9262505 2.1622791 5.1489773 -3.5536213 -4.7370706 1.7571925 -4.095257 -4.3821406 2.1037662 -6.8489313 6.895302 2.1754053 -2.2975743 0.07572798 -1.9065222 1.0678809 3.2962885 -1.0549425 0.74184316 -3.0967958 6.5510893 4.0975056 -5.0506873 -6.4404426 4.5906405 -2.2404716 -3.1584663 0.4292696 7.2504215 0.87273276 -3.045431 1.6865473 0.8454304 2.47205 9.905136 4.891794 0.63830495 -3.276712 -3.484234 0.42572454 0.35576522 1.28674 0.7200919 -3.1939883 -1.3120435 -5.0890994 2.8731995 2.3538065 -1.8197206 0.76293766 2.2868824 2.2698667 3.9883673 4.3859906 1.2045113 2.894686 1.9367706 0.6828309 3.7202044 2.245827 -4.9511585 0.4544629 1.3693562 -0.118872926 0.8033907 -1.2908912 -4.20936 1.4372202 -7.0238323 -0.64449954 -0.7423832 -0.38916093 -2.12573 -0.065005094 -1.9810295 2.6688912 -3.6351385 -2.5164092 1.6579156 2.8498733 3.088822 0.91972435 0.55437523 1.6775 1.9567505 -1.1198974 -2.1433575 -0.06743355 3.016301 -3.4553328 1.6074746 0.052440524 -2.3549693 1.9114761 5.134681 2.5632534 -0.41983125 1.9568709 -3.3802369 0.39522567 5.3284388 -5.9980607 0.6251596 -1.8302696 0.320181 -3.710792 -1.5696185 0.67103213 -0.18650469 -0.6126619 1.9782964 1.1224709 3.9145172 -1.3873112 -1.806013 1.8394808 2.7781858 4.72212 6.2344055 -2.0551372 0.6880845 -0.20057791 -3.0115185 -1.3319666 -2.1092024 -2.2069378 -1.212517 1.851715 5.74686 -3.2330089 1.1503879 0.1069027 2.3018095 -2.2471018 7.602614 -0.67147666 3.273547 -2.4843347 -0.8043016 -3.2757206 0.7577512 0.12205598 2.975199 1.9054686	Carnosine is a dipeptide that is the N-(beta-alanyl) derivative of L-histidine. It has a role as an anticonvulsant, an antioxidant, an antineoplastic agent, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a conjugate acid of a carnosinate. It is a tautomer of a carnosine zwitterion.
12611206	6.521324 8.258581 -4.3080964 -4.0126257 -7.171929 -7.534421 -8.233958 -2.5478597 -2.1002753 8.824672 9.915026 -10.081544 0.69902396 14.623868 2.7810557 0.39151365 9.050562 -2.488309 -11.497587 7.956137 -10.292414 -8.146807 -8.679102 -2.5133586 -11.455034 2.6754029 0.34890074 19.51879 -1.332717 -6.747426 1.7179979 0.3264148 -3.7677705 7.767031 14.576781 2.392906 -1.4669878 2.9468856 -6.301765 1.8681622 -3.9981756 0.111509025 9.891797 -2.333088 -2.7408574 -4.532004 4.2538395 -3.4947512 -2.5708194 5.83651 7.7924876 -2.9294636 4.6291275 -0.13495389 1.6150683 5.8616357 2.43007 5.436986 -1.9134288 -1.8936555 3.8115373 -9.584406 -3.098075 11.721149 -2.7990222 -0.73444927 4.8166313 6.845549 2.6725426 -5.8980155 -4.648872 4.535361 -7.1091456 -2.9271657 4.733065 -5.3916574 -4.0764594 11.752584 5.1771297 6.6443315 -3.3926318 -0.024780184 -0.60719395 11.177697 3.1438282 -9.013862 3.588376 -5.5253444 17.499632 -7.4057903 4.1850967 -3.481849 -3.0464683 1.3566645 -3.6872013 9.480352 -2.8316145 2.9661512 -5.2712746 -1.0511183 1.0231122 -11.338832 -8.620338 0.117505945 4.7097406 3.5379243 -9.244734 -7.388669 -7.268896 9.435564 -11.089398 -0.9405922 0.16769463 -1.4540484 5.6857905 -4.107809 -2.572424 1.1428134 6.030815 9.647439 5.225197 3.4116335 -3.0957382 -1.2103996 9.139407 -13.64589 12.399149 7.9144588 -5.017446 8.159468 8.205268 0.28860953 -10.385415 -0.04254189 7.354606 1.529146 5.8455667 5.223745 9.846938 6.1560483 -6.770329 1.4513469 -0.1864722 6.576245 -0.46951473 -7.984481 -6.0924554 4.1246843 -3.825526 -1.3281107 -6.5784216 -5.4156213 -9.88752 4.1860933 4.6451716 -5.3720665 2.8333466 5.207489 5.813244 -4.553561 -4.374248 4.7206173 -6.411375 -6.759612 -10.735164 -2.0855577 6.7791047 1.9972068 -4.0219736 -2.3195467 -3.532922 7.0368614 -0.24824493 3.0180705 -4.398284 -4.741132 0.7509192 9.163606 -4.4871116 -0.83535254 -1.0197777 7.9979386 -9.068041 -0.84325314 7.7392406 1.11993 -4.3088055 2.0249097 3.2873635 6.0159864 8.331163 8.87722 6.5812173 -9.368272 3.9696443 0.26216578 9.067751 0.31725064 2.8362708 2.6941977 5.635916 0.7767523 6.3667603 6.514633 5.1720605 7.0841746 3.791579 -2.9328866 3.2814963 4.132298 -0.24750447 -1.9637179 -3.3925793 -5.484269 2.6039171 3.2003312 1.9281818 -5.166482 -2.2629344 1.5270936 4.7744713 -7.2207527 -4.367388 0.35950616 -2.2395644 -5.0599465 -3.3244402 1.0760821 -1.9970053 6.6051636 0.46697927 0.59704137 5.974487 -4.3144517 6.461257 1.9351416 4.024712 -0.6403562 -0.6919989 -10.103821 -8.686537 -1.1712713 -1.8571744 1.6516765 -5.860296 0.19315627 -1.432281 4.159921 -4.134008 -4.5828977 4.073125 1.6130434 -1.3446984 3.4606423 -0.57240427 5.1032267 6.9410195 0.029004544 1.2345619 2.5284605 -5.46955 2.9935694 -7.099744 1.0530392 -5.2954288 -2.0411935 3.4739876 -2.3441734 5.4479685 -0.79344 -1.4210099 -3.8922825 -5.9322 6.96182 8.219707 -2.0493662 0.6692468 0.93984354 -0.4871406 -9.700865 -11.808106 -1.4611361 0.32349622 5.795672 3.0353067 -4.8546615 -12.582069 -1.2738463 9.651383 4.5789084 2.5305817 0.96897095 11.667272 -3.0644236 -4.893936 -10.89965 0.28437653 -2.4101105 -1.8317255 3.8581512	24-ethylcholesta-4,22-dien-3-one is a 3-oxo steroid that is cholesta-4,22-dien-3-one substituted by an oxo group at position 3. It has been isolated from Croton gratissimus. It has a role as a metabolite.
10100	-1.7478366 5.744765 -1.603618 -3.8803296 -1.2054214 -5.573508 -5.3233285 3.3975184 -8.345456 5.670567 6.2235413 -4.8086967 2.4556797 4.0572715 4.130323 -3.015717 2.9184792 -0.26850128 -10.064411 4.3206563 -6.27426 -1.3223733 0.65606403 -7.2533746 -1.8398099 -1.1702366 -1.3928086 8.271325 -1.0074438 -8.600556 -0.83651924 -1.8336526 -1.0539873 4.7880993 2.4858735 4.8672104 3.253756 4.7846217 -0.6054815 1.5080194 -3.910903 1.9092221 3.832248 -5.497803 -5.4057183 -2.7775855 7.267562 -3.8003495 -0.6101055 3.4580154 8.353943 -0.41433093 4.563597 1.4874206 -1.0872438 -0.6336837 0.15226856 -5.419406 -5.674038 -1.2549478 -1.9520152 -1.9566098 2.2381055 7.7922034 -1.2921531 4.3570504 -1.2193397 -2.8367462 0.0304178 1.7836149 -3.1367922 4.782494 -5.7408333 3.2089322 -2.064268 -0.44251096 -2.6245084 5.400421 4.3311405 6.1206036 0.9633013 0.002759412 1.9253775 1.9654776 -0.4765864 -2.3767493 5.4720283 -1.6764455 8.877881 -0.7597901 -0.86644655 -5.158201 -0.30087122 1.4646609 0.7544986 2.6489449 -1.0217311 0.6404951 -3.1582606 -0.5372026 -1.7727627 -2.607357 -1.8602582 -2.298865 -0.45590913 2.185772 -0.13992348 -4.2175384 0.5030415 3.514225 -3.8822632 -6.1769295 -8.82945 -4.2098856 3.2030969 -1.5465757 3.7351336 4.696831 -1.2317475 4.3138113 1.5480362 -0.037490882 -3.9087455 -0.002700027 6.9701586 -10.07997 5.251709 8.271134 2.850466 2.6990328 9.697614 -1.6459931 -10.323566 4.8340607 3.806323 3.3874562 -2.7060156 -4.1376 2.596244 1.3095292 -5.3679295 1.4576471 -1.5575335 3.4850464 10.643763 -9.797669 -0.087190606 1.8838474 -6.8825774 3.355731 7.890878 -8.094287 -12.138968 4.5379143 -1.9338893 -1.4637276 1.3040491 0.5919566 4.1380663 -7.7035174 -2.4840574 -0.5087466 -6.5679636 -3.6951792 2.3706489 -1.6043229 12.555049 7.3647766 -4.074294 -0.89716023 1.0530534 1.8554844 5.615721 3.184302 4.2545 -6.8670373 7.369377 2.240361 -11.206635 -4.0269823 9.124693 0.037985653 -4.9916778 0.889432 4.7994523 1.5028169 -8.324583 6.077844 -3.6244586 1.3289455 7.1094656 0.3433168 0.3013314 -3.6622672 -1.0360873 -3.4310133 4.7870526 1.5711104 -0.60374767 2.0698826 0.7283889 -8.614475 2.323604 2.3102496 0.84124845 -0.37050766 1.8916647 -1.3207632 4.379868 3.8983717 -0.8969017 6.147899 3.7350872 0.4294005 5.3389354 2.7467167 -5.230465 4.357045 1.4254928 -1.5170982 2.1877704 -7.222038 -6.0757623 -2.2050235 -10.695642 1.0558326 4.9475083 0.6366647 -1.0563475 -1.0940223 4.721895 10.025934 1.0126776 -2.8421204 -0.4671032 2.1430204 -2.2332654 -0.86544585 -0.72407955 -1.7373309 -0.09487671 -1.2727752 -0.1864286 -0.14273563 -2.3997524 -2.0377934 2.1164002 -0.54151726 -7.313697 3.1188416 2.9187279 6.186671 4.6981845 -0.7540694 -3.831199 -0.48282322 4.445015 -4.215732 0.18056008 -4.6823273 -0.11661124 -0.086997926 -6.3363633 0.19668949 -3.4001703 -0.86245704 -1.6569026 -0.44414046 2.907078 5.2551875 0.12693182 -3.99797 1.5716664 7.785376 11.586493 -5.747009 0.372616 4.9865994 0.69055426 -3.3817248 -9.451933 -6.8582497 -7.3968477 7.563619 4.407155 -0.84295547 6.2980337 -2.379575 4.8177733 1.5531806 4.739186 2.098389 7.6334453 -4.4918537 1.7188325 -7.625934 1.710504 3.8054025 2.1497993 4.0360804	Dextropropoxyphene is the (1S,2R)-(+)-diastereoisomer of propoxyphene. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is an enantiomer of a levopropoxyphene.
439389	-0.07109569 2.1595285 -1.1602516 -2.680109 -1.2636063 -3.798856 -0.4535622 1.5961185 -0.3246883 0.906867 1.4904891 -3.3223884 -0.023068119 -0.6907293 -1.2875044 -1.545093 -0.32489008 -0.30719626 -4.8759747 1.5289723 -1.5642538 -3.198111 -1.5178951 -3.0335326 -1.5748973 -0.10243948 0.4552372 2.2204797 -1.5704597 -3.0600436 0.30335623 -1.3560445 0.59892446 2.4331532 2.4794886 1.81816 -1.0556759 3.1619475 0.800387 2.284462 -1.0346091 1.7333562 -0.5634627 -1.8287148 -3.2511597 0.14650498 -0.78036654 1.5051335 -1.0086375 2.9168406 2.7355974 -0.053626254 0.038737707 1.5920347 2.0281036 -0.42015225 0.35064468 -0.37610868 -0.11984294 -1.4953032 -0.9040452 -2.3592048 2.3587844 3.8777127 -2.5590622 2.7509224 2.2566867 -0.054767847 0.5469135 1.5330743 1.3264164 2.2133493 -3.3267546 0.52972704 -1.9759395 -0.319185 -2.959248 1.7568258 0.30327457 2.4933722 -3.8230908 -1.6665212 -0.5959061 2.0830803 1.8696029 -2.081068 0.12598324 2.0129554 3.834539 -0.38661444 -0.905679 0.28835756 -0.21743545 2.073719 -0.8312846 0.3094105 1.6900564 -1.2657028 -0.40127003 0.21871519 2.2704155 0.58464813 -1.6481516 -1.8801241 -2.019391 -0.4983716 -0.89072835 -0.76604426 -0.5758043 2.0695076 -1.2691034 -1.0669472 -3.2452843 0.09513126 1.2534977 -0.88957167 1.2376369 2.3656836 1.4575064 3.1207807 0.52519256 0.49074563 -2.1388113 -0.77585924 0.032092966 -3.3993797 4.1442018 4.1205473 -0.6963661 1.1352216 3.821096 0.23598516 -2.9619925 2.8141003 3.676219 0.7755889 -0.59604365 1.3807776 6.7105556 0.75847006 -1.3055079 0.08962753 -0.6968006 2.2124162 4.7742934 -6.1463146 -1.9371238 3.2595448 -2.2807558 0.926607 0.94374555 -0.0051149726 -3.1199763 1.2038438 0.2504121 1.6517333 3.9260018 2.8550239 3.67682 -1.1713899 -4.410538 0.3157899 -1.1595396 -2.8610387 0.6585207 -2.668848 5.3350434 2.9256294 -3.1283114 1.1061484 1.439147 3.5249977 1.3217912 0.8987671 -0.7475992 -1.3169014 6.293082 4.0191174 -3.6700766 -4.710231 1.5974889 -1.1662629 -4.165319 0.17426313 2.102052 2.0807257 -1.7302837 0.37499377 1.3457015 1.420031 2.9711502 3.76599 1.7027458 -1.557784 -0.32490748 0.24298014 1.8721176 1.669168 0.8095125 -0.35192302 -3.824816 -0.62160313 0.51272786 2.3508234 0.05879953 -0.9890126 1.5904119 0.7504701 1.7517118 2.0820763 -0.08810579 -0.4453559 -0.18485948 -1.6742837 1.2797985 1.6758236 -2.2406693 -0.3375222 3.2857378 1.0914714 -0.9856323 2.2951634 -3.0086868 2.2841115 -5.198518 0.4380568 -2.3192973 1.6431003 -2.2790697 2.2836208 0.70348847 2.8832772 -2.3641164 -2.0639536 0.69996095 1.3927982 2.5275044 -0.441552 -1.8334575 -1.4653414 0.88876194 1.0968419 0.15743686 -0.23730724 0.40550864 -1.8325768 -0.08452411 -0.27416536 -1.6672214 0.20580456 2.502763 1.1796919 -0.5681433 1.1446137 -1.116111 0.22632366 1.9756998 -2.859416 0.71412253 0.25870407 -0.025229573 -2.6775014 -0.22891083 -1.2805419 1.3179951 0.6153873 1.2706388 0.8469608 1.5989004 -1.973787 -1.6988906 -0.5317868 2.1069322 2.4970767 2.8186812 0.780771 -1.3426539 -1.4834691 -0.16837719 -0.4322882 -3.1494434 -0.54849964 -0.01497467 -0.022848718 2.875614 -1.3303162 1.2062072 -0.3083971 2.3057592 0.4683221 4.512713 -0.6864388 3.0414267 -1.8608689 0.13377954 -4.379345 0.18981439 0.0008038655 2.097316 2.133991	O-acetyl-L-homoserine is the O-acetyl derivative of L-homoserine. It has a role as a Saccharomyces cerevisiae metabolite. It is an O-acetylhomoserine and an acetyl-amino acid. It derives from a L-homoserine. It is an enantiomer of an O-acetyl-D-homoserine. It is a tautomer of an O-acetyl-L-homoserine zwitterion.
16211496	0.07544905 0.40875977 -0.96565115 0.34669077 -1.3375558 -2.496921 0.13515711 1.441864 0.2612166 1.665036 3.4950826 -1.9670254 -1.1198839 0.5435242 1.4489076 -3.4298491 -1.4113446 -1.1675447 -3.4520648 1.7540998 -3.9895973 -0.86463094 -1.0297852 -0.5953286 -0.8817837 -0.9711362 -0.17752188 0.20806853 -2.7191327 -1.1385702 -2.5813205 -1.4189435 -0.21983841 2.4868095 0.5439265 0.7081779 -0.89125705 1.3115084 0.067959934 0.25283107 -0.91018444 -1.0411872 0.8558005 1.3116045 -1.4926233 1.0223373 3.3890846 -2.31452 -3.1739948 0.47815418 2.171246 0.76973647 2.6631048 2.4408634 -0.009667799 2.565944 -1.9900244 -0.19083335 -1.7523994 -0.9690027 2.2190542 0.37061384 -0.72340214 -1.019954 -2.6217012 1.1963848 1.6931589 1.5363159 0.47377968 0.11924549 0.993037 -1.1089053 -0.6639992 -1.0771569 -1.2579426 -2.077396 -2.0392878 1.524631 3.1487856 2.8448877 0.5708287 -2.3773272 -2.0232606 1.1521207 -0.41293362 -1.2742646 -1.7148479 1.9744024 1.9536473 1.1870809 -0.037185993 -0.48736614 -2.975809 0.6858842 -1.4799802 1.4192711 4.7898583 -1.7309859 -1.0831603 1.371248 -1.2823495 0.063183434 -2.5625596 1.0800833 0.06233284 -0.85111725 -0.62669057 -1.3265773 0.9852635 0.051907748 -4.7934813 0.8687732 1.7501471 -0.7070742 1.4653102 1.8390288 0.26846895 -1.2222037 -0.7830416 2.9087298 2.2837076 -1.0351882 -3.225887 -2.5371816 0.1901155 -0.28185654 2.2551498 -0.39983788 0.86709046 0.9116435 1.0368178 -1.2748495 -0.38171995 0.86058295 0.13797823 -0.52640563 4.5467625 -1.9054136 1.1059567 0.77538073 -1.3579707 0.41883203 0.0031587705 -0.032819055 3.855708 0.95140964 -2.0621233 2.7608128 1.2700503 -0.96794134 1.9712578 -2.0255222 0.510816 -2.2963703 -0.011832252 0.7797292 1.5722991 -0.84286326 -0.596614 1.0614634 0.21614882 0.38742822 -2.5445216 2.4088638 0.8135287 -3.2782683 1.9803622 0.15502334 -2.7855315 -0.05660431 2.1792378 0.6418674 1.7336372 -0.011142477 0.43095934 0.61949116 2.8482537 3.230736 1.1412005 -0.92963237 -0.28928757 3.283807 -1.2977369 -0.37980318 -0.42206693 1.3597219 -0.69045186 1.7879429 1.8878666 0.51756257 2.5987031 3.5727994 1.6947744 1.5469441 -1.8363643 -1.2240132 3.1321888 0.5075221 -0.5567222 -0.3830936 -1.7928257 -4.1105995 3.6577578 3.9522207 0.6467979 1.1185197 -0.0064999983 0.64046323 1.5798818 3.72134 -2.3748946 0.7375409 -0.7879051 0.8116916 2.0066924 -0.9101319 -0.0586923 -0.518484 -1.3305185 0.74993885 -0.47727674 -2.3250556 -1.4278393 1.3429798 -0.8402474 -3.1684666 0.9865573 0.06518334 1.1757183 0.07380214 0.92793435 3.6110768 0.32277486 2.5049267 0.6044809 0.036286466 0.5793435 0.45205727 -0.43782502 -0.4152918 1.4951024 -2.7731528 -2.0612502 0.5162066 -0.81126463 0.16553377 3.342241 -0.14488268 -1.8580778 -1.008579 0.064405516 1.2883956 2.187616 1.0147666 -1.904305 0.3321758 -0.08222991 -1.7193663 1.293122 -0.7986611 1.2347875 -0.47285467 1.1467313 1.4131736 -0.010263849 -2.0977762 -0.45782977 1.3368549 1.2254374 1.9592929 0.94640875 -0.119902946 1.3597786 4.047811 3.6025896 -1.087997 2.6511416 -0.40010214 0.99548376 -1.4024408 -1.4111062 -2.0431657 -3.035314 1.9975965 5.3387713 -3.7184808 1.423364 -0.14475231 2.0841317 1.2080202 5.0027237 -2.2592676 3.1187546 -1.4832023 0.24949132 -1.5185832 -1.4159083 1.0395665 3.0992723 0.07041697	Vanadyl sulfate hydrate is a hydrate derived from vanadyl sulfate (number of water molecules is not specified). It is a hydrate, a vanadium coordination entity and a metal sulfate. It contains a vanadyl sulfate.
10353878	-0.82192373 3.0699174 -1.2328111 -5.1327515 -2.7036347 -6.601238 -0.28525114 1.2633578 -2.4274778 -0.3768334 2.86547 -7.0105863 -0.08344528 -0.5581097 -1.7822247 -2.1196582 -2.0227842 -2.2973492 -7.083595 3.158236 -6.2100296 -4.541397 -1.8301125 -4.1709924 -3.4773226 0.2571652 2.2768917 2.9650114 -2.332757 -4.0253797 2.0601914 -2.8175144 -0.86330813 4.7738495 3.776116 3.7845702 -1.486899 1.8094833 -1.1809051 5.5142593 -1.1247401 -0.15793963 -2.645736 -1.6157045 -6.1367054 -0.5026159 0.74407655 1.5532649 -1.2279667 4.6948466 4.525382 1.7766054 -0.28548473 2.9680114 2.50374 0.34139103 3.7560546 1.6090016 -0.6523682 -3.4059901 -1.0354524 -5.23068 5.516327 5.5304885 -4.2273965 2.7956548 5.315385 3.482759 -1.1238599 0.59779894 0.113780275 5.2091427 -5.8475337 -1.7236407 -2.5780346 -0.5668073 -3.5848916 0.7677593 1.3272681 5.955105 -4.921134 -0.7301965 -1.9502422 4.5955234 3.4397194 -3.9081883 -0.03212148 2.3609114 5.743523 -0.500947 -2.1047928 -1.2543112 -1.3847141 2.5209072 -0.86986053 3.8989472 0.25040132 1.29052 -3.6261387 1.9190834 2.500876 0.18505162 -2.1003447 -2.2701833 0.66462326 -2.8535824 -3.6565168 1.5510776 -2.057023 2.3016229 -2.6453874 -4.9155173 -4.866003 0.5354246 0.723343 -0.9759351 1.0576047 4.4127636 1.8650302 4.29082 0.7840191 0.81715226 -3.5799146 0.71033543 1.5261482 -4.505857 7.0487556 6.8167295 -1.3548608 -0.3648346 7.3861427 0.6264565 -4.8135905 3.2920842 4.3617086 -1.9800277 -2.0616508 0.6841502 8.536765 -0.30940872 -1.9146726 -1.8020613 -0.92858815 3.4060776 5.729757 -8.066806 -1.981073 2.793258 -3.233032 -0.8522738 0.003460504 -1.5683532 -5.7191157 3.928649 0.92341435 -1.0521809 3.230756 3.0520375 3.7196684 -2.8637743 -3.878664 0.48722878 -1.4924338 -4.578554 0.7894548 -3.8379216 7.5927396 2.4138336 -1.871473 -0.4795031 -2.5739446 5.3365126 1.4129328 1.0680592 -2.2245867 -2.5936463 7.578731 6.8396826 -7.1009703 -8.987153 3.0445724 -1.1900886 -3.8714242 2.3188741 4.52266 2.536506 -1.9717897 1.4497253 3.0540566 4.8454423 4.1406817 4.669266 2.001028 -4.6505938 0.23220256 -0.31796834 2.8514295 2.369741 1.3545396 -1.0577269 -1.7751789 -0.25750038 1.0046285 3.2112749 -0.5798945 -0.815628 3.9825969 0.88467395 3.5898516 1.9766517 3.0368176 -1.2303971 -0.7972722 0.6586527 0.7888924 3.2300947 -3.6006863 0.23740482 2.6603606 0.41620266 -1.0054765 0.92015386 -2.4203453 2.178741 -6.9913373 0.35330063 -2.788613 2.3498096 -5.079436 4.43855 0.91216826 3.7451181 -4.6412745 -2.315563 3.9430916 0.5079279 2.0178704 -0.37106186 -1.6725323 -1.1347198 -0.4831223 2.1936195 1.1884189 -0.6222644 2.51076 -1.8228941 -1.972172 -1.3109418 -3.7539628 0.34791017 4.671577 1.8266593 -1.1725451 2.9745421 -2.1285887 -0.15575834 3.5519583 -1.1302544 1.5036218 1.9430373 0.8291412 -3.3271704 -1.5939803 1.0438204 1.4900466 2.09336 3.328764 2.111746 4.1544976 -2.5409598 -0.056221977 -1.8350898 -0.5167619 1.7620895 5.25795 -0.73953456 0.3607704 1.0403414 -1.4415838 -1.6217306 -4.360128 1.1483493 0.008847788 3.43034 5.586141 -0.5892869 -0.79238766 1.9706675 2.898888 -0.6943961 7.1846943 -1.1126201 4.2139134 -5.3986583 -3.198414 -6.3996243 -1.4359034 0.32548064 2.0672731 1.8076239	Leu-Thr is a dipeptide composed of L-leucine and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-threonine.
91858998	-4.956356 8.111125 5.0126762 -1.407585 0.6082785 -25.615894 3.3619866 -0.6553954 15.08327 6.551408 0.10824719 -6.486123 -11.610266 6.0927653 6.2101192 -3.7564156 6.811029 -12.336333 -29.572002 14.314035 -7.3989763 -20.366785 -15.047812 -6.9445653 -10.333954 2.3519666 4.6397567 8.083134 1.7963483 -8.537881 3.5201423 -3.1664486 4.0995336 11.654039 20.687265 1.2367091 -7.1271267 13.269583 4.091503 0.83428746 -13.337427 6.024906 -2.0362947 1.4981009 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.357178 9.783368 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.751749 13.490626 -4.5840907 -3.7552876 6.670477 -9.294312 2.6850898 6.658256 -8.997618 0.89066756 6.9024305 4.955562 -0.9974687 -9.1459675 1.5526876 6.1811037 -14.957155 4.747697 -0.79038644 -8.881933 -22.732826 13.487685 -0.31028906 2.82367 -13.293353 -9.887864 -8.037346 4.2487574 7.9410944 -3.8129115 11.709257 3.6441555 11.226466 -3.7008882 -1.9309232 0.49266806 -0.3122953 6.442786 -2.9663703 -5.6519456 11.8098545 3.638749 -0.53201485 -4.7816215 12.958442 -0.95787597 -18.37681 -1.1677315 11.124529 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.635489 -12.817228 -5.1573186 7.9028873 12.826273 11.207603 11.503091 4.4100194 -14.289059 -4.9064927 9.729334 -24.354027 21.824532 11.183571 -15.604641 11.257681 0.5457123 7.1940475 -17.730225 22.747013 26.900904 5.0258827 5.823395 -4.662908 22.806746 17.912113 -10.264705 -0.6671397 4.7250714 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686739 2.357654 10.4593525 5.33724 -13.343934 6.094295 1.1107395 6.1414013 24.185478 13.328827 26.62755 -5.800734 -24.88982 0.7342708 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.674989 -15.675987 0.27128237 10.221562 14.771436 11.504003 -2.3691034 -4.4036617 -0.15077205 18.951862 18.426796 -4.70821 -3.5937338 -13.192572 2.7359288 -12.779518 1.0429626 1.383408 -4.340349 3.0244102 -10.050365 5.0189414 -0.65269923 9.544186 6.772223 3.7284 8.288073 0.8703672 9.529584 3.0175486 1.7790236 3.1550965 3.2426012 0.3147775 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.606561 0.89843655 -0.24386126 10.032388 2.6191208 -3.2796803 -8.916223 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291826 6.8063073 -7.0902934 -2.480309 0.6269701 -2.4734063 13.039025 -5.89617 -11.714987 -12.208285 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40473992 -4.2765675 10.449599 2.8601084 2.405508 -8.785033 -4.2295365 -2.2563264 5.117707 4.6394486 -8.071118 7.3378763 7.558364 10.061699 0.7078283 -18.551647 -7.8686614 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004793 -5.0265994 9.004823 8.400123 14.218525 -3.7329235 1.51759 0.63512284 2.4410276 2.2608433 19.47732 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.83505774 -2.4357896 3.9907255 0.69037354 13.142958 -12.096896 -7.1040807 -4.105922 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556313 5.5166593	D-Galp-(1->4)-D-GlcpNAc-(1->3)-D-GalpNAc is an amino trisaccharide consisting of D-galactopyranose, 2-acetamido-2-deoxy-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. The alpha/beta configuration at position 1 of each of the pyranose rings is not stated. It is a member of acetamides, an amino trisaccharide, a glucosamine oligosaccharide and a partially-defined glycan. It derives from a D-Galp-(1->4)-D-GlcpNAc.
62878	0.054273576 5.4772263 -2.9602714 -1.1706729 2.4132717 -6.3753686 -8.713815 1.866397 -4.089661 1.694685 5.285489 -7.297936 -1.3278251 9.708916 2.339105 1.104112 4.358334 1.7517583 -9.817689 6.7496877 -5.8001947 -3.885541 -4.6405745 -7.150386 -2.1435559 1.8213625 -2.0281956 9.122409 0.018233374 -1.8512105 2.6947181 -1.1192536 4.696441 4.4152746 1.4574836 1.5173129 2.0338085 4.1200676 -2.9256601 -4.273144 -6.2662826 3.7717142 3.4749146 -2.4125736 0.8320058 -5.5421295 7.4195623 -5.6111646 -0.016438276 3.7046013 5.65015 -1.057127 5.020341 1.7717845 -1.2549533 1.4475124 -4.054351 -2.3197007 -6.3426323 -0.12885612 0.74118656 -1.0614545 -3.4906385 5.1543093 0.40870515 -1.2313099 1.4006834 0.7067165 0.774351 0.12319248 -0.6923266 2.7585843 0.7763766 0.22034897 0.6590466 -3.1916351 -5.495984 10.676707 8.923522 3.874283 2.0329025 -4.320464 1.3740398 0.9480417 0.71473324 -4.659435 3.3219357 -3.7153041 13.502927 -4.1696672 -2.2645009 -7.3862615 -0.9694135 -0.5881227 -2.4807377 3.168981 -1.0808158 -1.4315695 -5.331236 -0.07660778 0.057455778 -7.476151 -8.711673 -4.386526 7.6397038 4.4196577 -0.88083 -5.0645456 0.87271106 5.801094 -3.206065 -3.0252075 -1.8586739 -1.0148742 10.099795 -7.8259683 0.70705026 1.2681849 3.483704 5.9712334 2.3155034 -0.594127 -6.4963737 -0.67993915 9.69749 -10.6655445 8.6232815 8.174708 -1.3347216 3.7775385 4.239216 0.50976354 -10.113519 3.466913 11.015315 6.5751266 1.9951408 -3.1231885 1.8772058 5.7610974 -1.8530345 -0.3825752 2.5722492 5.845847 7.670927 -5.979596 -1.2844393 2.904968 -8.036215 2.604738 5.0461736 -2.9684396 -10.137498 0.43099052 -1.2415551 -0.50766367 8.172254 -0.16227818 2.1192234 -7.814566 -4.5486183 -1.2759857 -5.680782 -3.1663492 3.224694 -4.2249355 11.548846 3.7511039 -2.6849651 -4.870924 -2.350523 -0.555266 8.369387 -2.7475793 2.6615767 -3.2776089 2.5195653 2.763608 -5.038227 4.3179636 4.656492 1.9909723 -7.994267 -2.825529 7.1952987 -0.4395945 -3.5417788 0.13861066 0.5821386 1.7803512 8.699995 -2.4578938 0.31617075 -1.8687973 -5.2499113 -2.0730102 4.391571 -0.85090387 -1.050166 1.4925212 3.7054937 -7.206933 2.4261959 3.4558036 3.7486246 2.0504365 -2.0006812 -1.6390384 2.9390943 4.393137 -0.03800661 4.7181873 2.4775407 -1.7715818 7.623416 4.194899 -0.7058171 -0.13543998 -5.3250914 -2.879216 7.4789653 -10.454618 -9.0722275 -5.291608 -6.0627656 -3.4377246 4.190341 -3.4839728 1.6278505 -1.8917024 1.3866602 6.4998693 5.3283796 -2.042562 -2.0780187 2.1822999 -2.3415344 4.57444 -0.5835883 -2.5925303 0.5017382 -8.861581 -7.2198386 3.2271879 -1.2945616 -3.991171 5.2709627 2.4366233 -6.114336 0.780244 4.2107644 8.512326 5.971981 2.0571303 -6.9605412 1.6253471 5.5009704 -8.414682 -1.2264175 -7.086586 -5.3648996 -3.2434323 -4.749466 3.4707217 -10.714257 -2.9029112 -3.5305715 -0.013332985 1.8803563 4.9020824 1.4117864 -2.8039768 0.15458828 5.6470337 13.983306 -6.2787476 1.0958912 2.3949122 -1.8291817 -1.1584817 -11.408469 -8.175961 -6.6582007 7.983703 3.4880893 -6.1781497 0.6281241 -3.6982658 7.485228 -0.17947146 0.29813924 -0.5864054 11.037961 -2.555353 3.6688833 -7.599682 1.1440942 -2.6651547 1.3205591 7.1451917	Paroxetine hydrochloride is the hydrochloride salt of paroxetine. It is an antidepressant drug. It has a role as an antidepressant, an anxiolytic drug, a hepatotoxic agent, a P450 inhibitor and a serotonin uptake inhibitor. It contains a paroxetinium(1+).
1549344	-0.78414667 3.4018548 1.9949523 -5.365511 0.39562187 -6.1469088 -3.1777635 3.148833 -3.8116858 2.0861576 4.443871 -2.9185596 0.67283475 -0.57240987 0.23920977 -3.4511566 -1.2202046 0.4935162 -3.8857195 2.2192512 -6.1866007 -2.985655 -2.9219508 -4.9793897 -0.07234312 1.6406285 1.726577 2.6242313 -1.9165468 -4.5386176 -1.804806 -4.8251104 0.48755252 1.4922833 0.7380766 2.782196 1.2659011 2.8202236 0.8771026 4.7563705 -3.1260035 -2.0250423 1.1384037 -1.0478877 -4.586208 -0.51032066 3.0366843 0.016021099 -2.840435 3.431501 6.3838525 1.0937023 2.3203034 2.9540646 1.3953863 -1.5283209 1.405692 -1.9093387 -3.113648 0.41580388 0.14311789 -0.06092728 1.7773378 1.0070485 -1.8699989 3.4927118 0.38364136 -0.42364562 0.55649894 0.7840861 -0.1569908 3.7093792 -3.44818 0.059196964 -3.007511 -0.47812825 -2.6400394 0.5557318 0.17038801 4.598588 -2.113125 -3.8017623 -0.41357464 1.2728462 0.7213216 -1.9397352 1.9126632 1.7913324 2.5454485 1.4401004 0.06474419 -1.4945776 -1.048287 1.9150043 -1.6040134 0.5581644 0.012195721 -0.15886945 -5.184444 -0.49134246 -0.025056172 0.59125054 -3.3618407 -3.2827752 0.65681064 -1.2618798 0.23161402 -3.202717 0.9984434 2.2889915 -2.8864105 -4.491914 -3.6971247 0.6863564 3.7084274 -1.9164745 3.2343028 1.0413346 1.51348 2.6252625 2.5741177 -1.5079898 -3.9917607 -1.2026174 4.668909 -5.3801093 4.433343 6.4078193 1.5061466 0.2440454 6.103711 0.83033484 -4.3634853 3.2666733 3.1836925 1.1971811 -1.448784 -3.6068769 4.9288588 0.22190607 -0.58430463 -0.8174131 1.7080307 5.26825 7.5926356 -5.4350348 1.1328087 2.2893147 -3.6064854 1.3370721 5.1140428 -1.9267762 -6.467892 -0.3827561 -0.83783185 0.110416174 4.3447595 0.6907607 3.1498559 -3.4251182 -4.9967184 0.4902838 -2.656702 -4.3760414 2.9134233 -4.754885 7.1720724 2.2974265 -4.2221212 0.43654513 -0.7582838 1.4122369 2.675932 -0.08757612 2.0990086 -3.747897 6.133765 2.7454875 -5.754116 -6.4760547 7.1489096 0.15069723 -3.6887772 1.7730625 3.035803 0.8726131 -4.4291086 2.2167704 0.41750073 2.785252 6.3611784 3.3161802 -0.179288 -2.7726936 -5.1424212 -0.07826878 1.5826987 2.5481076 0.7673459 -0.94358546 -3.5807338 -5.09893 1.5118804 3.5059783 -0.8071647 -1.0449002 2.9580212 1.0871311 3.6795347 3.7660952 -0.75404274 2.1298711 0.7353643 0.013343237 2.6013486 1.2518303 -5.964596 0.041611537 1.2155029 -0.7707619 1.5635502 -1.2852148 -4.0159 0.20689772 -6.3266954 0.2861783 2.3682833 -0.24918774 -3.4992461 0.49893883 -0.13867572 4.381488 -2.249684 -1.6226778 0.8535866 0.21444641 1.3572752 -0.44215092 0.5923059 2.081114 2.7770758 -1.0247937 -1.8708428 -1.0818021 1.1789299 -3.603998 0.07485691 0.6532905 -4.61283 2.660748 3.609463 4.301045 1.0790485 0.8010485 -2.6273775 -0.43205756 4.7719502 -4.209875 1.7997161 -3.3613071 0.92862403 -2.7218735 -1.8469577 0.72517526 -1.5799309 -0.34080344 -0.35538542 2.0333343 4.021552 0.8045905 -0.5997242 0.63004637 2.9779527 5.6254263 7.2941494 -3.3094802 1.9430199 2.0355878 -2.6047044 -0.82325697 -3.751295 -3.3165088 -3.978715 2.9294074 5.072393 -0.81462026 2.5693405 0.23792064 3.4552948 -1.0164281 6.8453817 0.48859403 3.8465097 -2.7671142 0.10773795 -3.8873599 0.34428746 -0.19894636 2.7697508 2.174643	Gly-Phe zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Phe. It has a role as a human metabolite. It is an enantiomer of a Gly-Phe.
86289133	6.0374126 13.921806 -1.5148392 -0.4244825 -1.3933392 -14.722094 0.76107764 7.0901775 11.839945 4.5524898 9.106511 -8.140042 -3.6222153 16.251303 3.4442143 -1.2596484 8.524649 -1.3817514 -24.322681 14.061014 -8.685167 -14.692703 -12.007416 -2.8582625 -11.885951 -0.83690035 -2.1873057 12.655395 -1.9097834 -9.958243 0.70920265 -0.2054136 2.5057535 10.025729 16.212786 2.6142344 0.39940113 10.453849 -4.1463203 -4.6224937 -6.94636 8.086797 1.0969186 -6.7749653 -6.5611086 0.24365558 4.534973 -0.7454759 1.0673388 5.683258 12.594755 -8.687174 6.7979527 5.6724563 10.49951 -2.7419317 -3.5025253 -0.30724138 -11.120004 -3.0636244 4.2140613 -2.7804923 3.0857887 12.514578 -5.5415835 -0.82694745 3.7107997 6.8203654 5.3184934 -3.4423714 -0.14960921 2.6124132 -13.323778 5.08522 1.2242118 -2.8430612 -14.239958 11.294 6.887186 6.4648886 -7.2882614 -8.362227 0.11054888 5.1929574 -1.527348 -4.801345 9.188375 0.6538704 10.71933 -6.5971174 -3.1766865 1.6740503 2.475866 1.8841095 -6.835128 3.8294 10.205196 -2.1321068 3.9151773 -3.81064 5.305953 -1.7929039 -12.560697 -1.7982843 6.1149273 1.6518956 1.8911122 -8.436663 1.0615699 11.688192 -11.512759 -0.3137537 -0.21591455 -0.69474274 13.298411 -4.9008904 -2.2447152 -1.4898963 9.462225 6.0415573 9.787358 1.965105 -17.058245 -3.9344597 10.173125 -17.301872 18.38425 7.1581125 -4.6792283 11.788712 4.167063 0.74363863 -17.860691 14.827588 19.824759 2.7015061 13.018828 0.3756046 14.3324585 16.580309 0.45518592 -2.9777668 -2.7693202 5.8081913 19.102348 -6.8274164 -5.692354 20.55156 -12.048086 1.0537091 8.415947 3.6213882 -19.516592 -1.2512633 -1.5315531 4.4364 15.10775 11.369354 10.857227 -7.334588 -11.63377 0.1325901 -19.139853 0.01106856 2.0248916 -8.597484 23.886568 10.086778 -14.920018 -5.031252 8.904575 9.342345 9.001421 -4.4689617 -1.3275672 -4.0700994 15.821681 10.357757 4.3351064 5.427015 -5.571505 1.8571327 -6.733182 -1.0035013 4.907702 -3.202211 -2.6056404 -0.85030067 1.8029656 -3.3585863 8.207783 7.9258747 2.3095 -2.2344599 -2.752612 5.487945 3.1677072 -5.4328747 -3.9995959 2.427935 -4.2500796 -5.0190425 7.986897 12.643266 7.897934 4.54087 1.6497389 -4.1147146 5.203625 10.649277 3.3276973 1.1926125 -6.028455 2.4176497 -1.9583688 4.057774 1.6461906 5.2397566 2.9310565 -2.632313 -3.5364292 -9.909228 -3.9041312 3.5884407 -7.189557 -10.867006 -3.012116 -3.5509794 3.766714 -3.4095519 1.928333 8.305809 1.6083621 1.316581 -3.7770143 -0.14013201 7.0736156 -0.6557865 -6.1379995 -6.5268283 1.5977907 -5.475679 -6.227515 -0.96666795 5.492778 -2.6282492 3.9036226 -2.125978 -2.9166381 -3.1339226 4.3843317 5.8049765 3.0070064 1.0309756 0.31671083 7.5804143 0.46231675 -14.612954 -2.7748117 -0.40707344 -5.3202605 -1.7927706 -4.609399 0.52655286 -0.5019301 -4.888693 2.9130406 0.39467508 3.9986558 -0.46428016 3.685944 1.8962603 5.2664733 -3.0597732 14.9383135 3.7792528 3.1666372 -7.803398 1.2937679 1.8434154 -1.8764666 -8.162946 -7.041531 4.1198697 5.595743 -11.940544 -3.8670778 -4.486285 8.30514 -0.14472309 2.6077635 -7.8767385 16.13012 -6.5532584 1.6468837 -10.689962 -5.492499 0.39716494 2.2001367 7.323191	DTDP-beta-L-evernitrose is a dTDP-sugar having beta-L-evernitrose as the sugar component. It is a dTDP-sugar and a C-nitro compound. It derives from an evernitrose. It is a conjugate acid of a dTDP-beta-L-evernitrose(2-).
446355	-1.0261083 2.9985027 -2.0172927 -0.9146268 -2.3628786 -4.6043897 -1.6917937 2.7876658 -2.1471634 2.6042511 1.7598064 -3.2922764 1.1503551 1.966761 1.2297084 -0.93464285 4.208258 0.25149536 -6.0704265 3.1960328 -3.575313 -2.7500105 0.47567478 -6.4254026 -1.0341768 -0.81586665 -0.09795983 4.928167 -2.7343225 -3.82628 -1.2258255 -0.25763044 3.8709052 5.154749 0.5428667 3.9407034 2.8383784 1.2035408 0.5518046 2.8320663 -2.694125 2.824874 1.3799978 -2.9132566 -2.9091227 -0.733184 4.7819715 -1.3852038 -2.2898026 2.1126773 4.173914 0.9963863 1.9065487 1.8396626 0.87169904 1.7330122 -1.4670202 -3.008327 -1.1061176 -1.2784045 1.1877741 -2.3816328 1.1993488 2.6202679 -2.641119 2.0211089 1.3779464 0.83205605 0.04854113 2.1371608 1.1133437 2.974012 -3.2249625 1.0868664 -1.4599401 -1.3339896 -3.1703978 1.5674194 3.7218058 3.3535054 0.3180644 -2.678564 0.76719207 1.1789545 0.6001603 -2.4528193 0.17661893 0.9527537 3.336676 -0.008209467 -1.2659189 -4.0807195 0.06120847 2.9074225 0.7229567 0.8795667 2.2135682 -1.4008092 -3.8923044 0.22448441 -0.100195885 -0.93073493 -2.139233 -1.4306142 1.258395 -0.31149638 -1.5551049 0.15524574 1.0330938 3.1282108 -1.2990879 -2.3666813 -3.6188118 -2.4199474 1.865237 -1.5681045 2.9869933 1.7710255 0.79461753 3.5551174 -0.74869376 -1.21213 -2.310914 -1.7203882 1.6329428 -1.865356 3.632708 4.7010317 -0.51513565 2.5273516 3.187405 0.6719588 -5.5313063 1.7012575 3.3602467 2.0707603 -1.9522544 -0.83883023 4.0891623 1.7220511 -2.2353528 -0.40992963 0.61968565 2.6623135 6.8219476 -6.709465 -3.1129746 2.8260438 -4.040841 2.337565 3.992508 -4.5002317 -5.3503275 2.148595 -0.7834511 1.3440543 3.2596278 1.1570482 1.9617097 -2.8053124 -1.1926818 -0.73754925 -2.0557823 -1.6665621 0.97667223 -2.8351254 8.186004 3.789561 -3.218695 -2.3375854 0.8032273 0.4909664 4.027438 0.18523158 2.3660095 -2.34742 5.1622467 2.5706003 -3.8475318 -0.19719443 5.4351325 -2.9359677 -3.9954872 -0.32926995 2.2718894 1.1423059 -4.4033413 1.3674556 0.07718831 0.3153522 5.472007 -0.56091905 1.5394675 -1.4338573 -1.7401423 0.71574455 3.0042577 -0.58274364 0.32329094 -0.8560191 -2.4265146 -4.698454 0.9891531 2.4271262 -1.1815296 0.6764372 1.8624072 -1.7822208 4.142791 2.4700124 0.7381123 4.6767797 1.0456975 0.59726006 4.8393188 1.7189965 -3.6582289 1.8559386 3.1441736 -0.5798786 2.1967492 -3.319003 -5.429552 0.009404752 -6.210462 -0.39522052 1.1330631 1.2087806 0.6512194 -0.5730975 2.122335 7.1754694 -0.6498985 -1.2416124 -1.0331764 1.2640836 -0.087912425 0.6965929 -0.4889248 -1.1610992 0.9317973 -1.2730515 -1.8706272 1.0246471 -1.4401574 -3.1870196 2.3576727 0.29420123 -4.1229806 0.6129311 3.4018126 4.783798 2.4078934 1.2092236 -3.624902 0.8110751 2.5434434 -2.9803627 1.0764214 -2.876763 -1.6065912 -1.1208948 -3.249632 0.13170052 -3.148876 -1.4309344 1.5431824 0.31384474 1.2167991 0.59963846 0.0123131 0.37971896 1.5090754 5.07914 5.861825 -3.439855 -1.0963006 2.600654 -1.7953386 0.028371781 -5.2005153 -2.9264412 -2.3706536 2.1419525 1.7440934 -2.9477634 1.3426046 -0.5066343 2.281805 0.43628237 3.9124649 -1.0260069 5.127402 -2.7211998 -0.17537548 -4.4920483 1.4048105 1.7200551 2.7966123 2.7022893	(S)-alpha-methyl-4-carboxyphenylglycine is a non-proteinogenic alpha-amino acid that is alanine in which the alpha-hydrogen is replaced by a 4-carboxyphenyl group (the S-enantiomer). It is a non-selective group I/group II metabotropic glutamate receptor (mGluR) antagonist. It has a role as a metabotropic glutamate receptor antagonist.
35717	-2.3895342 2.4886894 1.700867 -0.5906222 -0.0023625605 -9.514417 1.3134193 -0.54397714 5.3919687 2.7285616 0.044023693 -2.6759644 -3.8791823 1.5769348 1.7820392 -0.81183213 2.502133 -4.858117 -10.427918 4.8454523 -2.566097 -8.169686 -5.5465636 -2.7391694 -3.1832795 0.80971575 2.0980332 2.7594514 0.70945317 -3.5183504 1.3592594 -1.2803358 1.7536124 4.4093666 7.0637226 1.1622903 -2.7481346 4.456415 1.9549507 0.73002183 -4.6878524 2.2942905 -0.3643144 0.65860283 -1.9662951 0.16636229 -0.11122847 3.7278514 -0.90777415 9.94839 3.6119754 -1.2976162 5.060277 1.2400864 7.182804 -0.19296952 -1.6094099 5.2080183 -1.198385 -1.5851555 2.9281983 -3.3652995 1.7466964 2.1160655 -3.6509116 0.7372731 2.8326657 1.9741075 -0.8317853 -3.2678456 1.1119375 2.388716 -5.8733845 1.1866963 -0.36260915 -3.2825036 -8.028542 4.3780723 0.18791515 0.6706107 -4.9575143 -4.032303 -3.3111255 1.6928003 2.8176367 -1.5967536 4.429572 1.1478668 4.1972995 -0.9861815 -0.78141093 0.21684913 0.014266908 3.0055494 -1.0227264 -1.3174759 4.6637764 1.4691535 -0.58434075 -1.7709284 4.6170754 -0.32373637 -6.895726 -0.58312505 4.204742 1.0869894 -1.5859481 1.4328375 1.0480648 2.7855954 -4.189216 2.3334074 1.1868681 -1.0031775 6.5419326 -5.0311384 -1.5089059 3.3078954 4.4046717 4.2637634 3.7981455 1.2547712 -4.969064 -2.0230083 3.5124776 -7.9077578 7.8615484 4.4502296 -5.6851735 4.479141 0.2947562 3.614016 -6.8846593 8.155451 9.656055 1.267853 1.9192863 -1.6563878 9.428379 6.465983 -3.209531 -0.21127847 1.8407278 2.7936306 10.38215 -4.4505105 -3.825292 7.8067193 -6.163229 0.55419904 3.5770495 1.5944557 -5.4567695 2.628224 0.85207987 1.5451367 8.926274 4.465225 9.803854 -2.483292 -9.127996 0.35831553 -4.734627 -1.0998756 2.7009873 -1.6020905 12.565234 4.0521545 -5.8620715 0.19058362 3.6916332 5.5950007 4.415475 -0.40456074 -1.5427148 -0.067981854 7.468899 7.326001 -1.851719 -1.1559808 -4.5075107 0.567471 -4.903655 0.5524086 0.44250944 -1.5339332 0.96305656 -3.5278084 1.716937 -0.13654959 4.11954 2.4463367 1.5896364 2.6099663 0.2421253 3.616305 1.4500419 1.1158648 1.2657068 0.91535807 -0.15384239 -1.1117673 2.369291 6.0205817 1.7050968 -0.44227517 0.109394096 0.24374545 0.4385858 3.2904398 1.2363856 -0.6580711 -2.7861624 -1.1031452 -2.0470529 4.1813874 -1.774997 0.012355588 2.7124288 -2.5320885 -0.5735134 0.62211823 -1.5692356 5.1180906 -2.1943421 -4.0964537 -4.1314845 1.9630651 1.1365546 2.5801098 -0.18465893 0.91251594 0.18407953 0.93850946 -1.1968142 0.6519165 3.9900708 -0.42307568 -6.366741 -2.901871 -1.4131756 -0.16962144 -0.7347397 -1.4497095 3.7643442 0.9442687 0.9230909 -2.7900863 -1.7846203 -0.81477374 2.1991014 1.9290851 -2.9875643 2.97576 2.6658106 3.4460008 0.5822683 -6.379128 -2.782978 1.5557723 -2.763258 -3.3750663 0.8067634 -0.47951442 0.47161424 -1.3486683 3.4577773 2.9963455 5.304738 -1.3097458 0.47261316 0.2440975 0.973322 1.1859845 6.674268 6.626561 -1.0051247 -2.9420033 3.5406322 3.4672468 -0.8880101 -0.38700777 1.8617934 0.12394549 4.763951 -4.486267 -2.4115255 -1.2294692 5.7545424 1.9977856 3.6668916 -3.606781 8.487306 -1.1437019 1.4510517 -8.292404 -1.0234802 -1.2513547 4.329809 2.3067553	N-acetyl-D-galactosamine is the D-enantiomer of N-acetylgalactosamine. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a N-acetyl-D-hexosamine and a N-acetylgalactosamine.
15923256	-1.4776852 2.4674225 0.33428323 -6.2109265 -0.56547093 -7.594127 -0.27416894 1.1936709 -2.7835605 1.4540066 3.0238767 -6.4067683 0.20726338 -0.33473217 -0.19022638 -2.4703214 -0.30947682 -3.5868182 -6.334153 3.2270184 -6.228074 -4.964839 -3.463961 -6.511341 -3.2596128 1.4134165 4.041328 5.8121195 -3.1521964 -6.588129 0.30705962 -3.6992161 -1.0452186 6.5049243 4.321504 4.0224786 -2.8121269 3.7230554 0.1071921 6.906842 -0.041210935 -0.5540983 -0.8847627 0.35147417 -7.930704 -1.4264677 0.91477466 2.3436706 -0.7739258 6.242919 5.029847 0.71905977 1.6445544 4.5990486 5.869603 -1.1581681 3.9021904 2.3802032 -0.6640271 -2.8722537 -0.9032122 -5.1998224 6.03016 6.518364 -5.668207 3.447249 4.352541 2.9394262 -0.74815995 0.08163243 0.62897396 4.6687636 -7.6123753 -0.24278997 -3.5227292 -0.9015232 -5.460215 -1.1670375 1.06923 3.836253 -7.3803496 -1.0140443 -3.021963 5.8973207 4.4308434 -4.544685 -1.0572327 2.52942 5.061605 0.33825815 -1.8036686 1.6032054 -0.059874684 4.311967 -1.0301974 1.569332 0.48180428 -0.3302743 -2.6279075 2.1892924 1.7724392 2.0857594 -2.372813 -2.3367457 -0.5216381 -2.3354475 -3.7495105 1.2310057 -1.2971197 6.374717 -5.067251 -3.9694848 -6.220381 0.94874394 -0.8108422 -3.0007398 1.3675512 5.1398973 2.7685921 5.5937896 1.8307974 2.0597095 -1.786749 -0.3496102 2.9660954 -6.332546 9.857833 8.134013 -1.9956825 2.2577295 8.321861 1.171662 -6.762269 7.580328 3.29492 -1.863339 -2.7124312 0.14667119 11.312457 1.3518757 -2.1253695 -2.5808098 0.14953792 5.96922 7.7912397 -8.987116 -1.637456 4.2576184 -5.6733108 -0.39232206 -0.8703606 -1.0184448 -5.38845 4.3689675 0.095101744 -2.647158 2.9219406 3.4890676 7.0573864 -3.3278434 -8.933468 1.2191173 -2.9394639 -6.3869133 1.2075657 -4.1378465 7.4997525 4.9013844 -5.22772 0.5098798 -1.7054765 5.99323 1.0062871 2.5313644 -1.1021852 -4.139968 10.370313 9.668731 -9.079487 -11.219068 4.723624 -1.5995593 -3.1974318 3.7518137 4.648482 3.1582785 -3.9293044 0.99834806 3.46205 5.9903326 5.9060583 5.7981725 2.0021074 -4.8224883 -0.9101772 0.20202643 2.1803906 2.4553065 2.9140525 -0.9212908 -3.522172 -2.5535698 1.0462356 5.520337 -2.5577028 -1.9653798 4.7229037 1.8702489 3.9663239 2.5007038 0.11080301 -0.9928314 0.095398575 -1.7856243 2.433565 3.8918273 -5.8464046 -0.30683193 3.279787 0.6387228 -0.50917417 3.3886623 -4.170033 2.8122168 -8.94884 1.2805738 -1.8982674 3.290639 -5.3329887 5.008648 1.2701172 2.2125998 -6.9270725 -3.083388 3.3130414 1.9001093 3.2303236 -0.3193847 -2.114754 0.47939837 2.2485905 3.31079 1.7605416 -2.2894375 2.218677 -2.733451 0.78723633 -1.7929008 -4.6217237 1.176474 5.697959 2.2170298 -0.53978497 3.4283824 -2.5348754 -1.0318125 6.1779227 -2.511853 0.8692143 0.40680024 2.6474545 -4.3455863 -3.6498146 -1.5660803 1.4427837 2.4004061 4.0613155 2.730384 6.5662103 -2.9208326 -0.6420368 -2.3048315 2.8967519 5.690789 6.1327233 -1.3321598 -0.17256796 1.1005949 -1.1013051 -2.2478113 -5.929693 1.3783891 -0.38766372 3.5364318 6.328345 0.50957555 0.15545733 1.2984089 3.6829844 0.23330383 10.031881 -0.1659206 4.9489427 -4.97305 -2.4837039 -6.586446 -0.43441546 0.34518266 4.0251727 1.2969822	N-acetyl-L-methionyl-L-leucine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-leucine. It is a dipeptide and an acetamide.
51351709	2.3142445 4.1721354 -3.0639024 -1.0359933 -2.7904186 -2.5799773 -4.7985153 -1.5568494 -1.102364 4.441078 1.7267528 -3.61873 -0.56006485 8.986422 0.597336 1.0919352 4.70923 -2.0545309 -4.7556114 4.087697 -5.223788 -3.542516 -5.6702394 -1.577674 -4.578287 0.5251988 -0.56071043 8.968014 -0.00016269088 -2.0809593 1.4387649 -0.07410519 -2.157501 3.384954 6.9244027 -0.7086395 -0.6575424 1.7294204 -3.4391074 0.050605647 -2.4171963 0.6015692 5.583224 -0.5854019 -1.1092557 -5.2427716 2.4445267 -1.7784104 -0.41848016 3.5396116 4.4616904 -1.8413963 2.2898712 0.14100394 0.7793805 2.7384348 0.59998566 2.6570966 -0.952884 0.094242066 1.2153327 -3.7528288 -1.6391227 6.0072665 -0.6764595 0.23281793 1.9492726 3.2213027 1.2135943 -2.0162303 -1.810297 3.6635227 -3.382995 -2.0628803 1.9280579 -3.3411274 -2.7495453 6.8712573 3.49946 3.9023025 -2.3389106 0.048128158 0.25441703 5.1552057 1.9912376 -4.817798 3.1527855 -3.880437 9.11866 -3.5806272 -0.22199091 -1.3283557 -1.8017175 1.0382082 -3.0737095 3.6901956 -1.3748671 1.1775745 -2.1385217 -0.6175495 1.7623287 -5.853561 -5.450058 0.37831455 4.3376822 1.3446575 -3.4204848 -2.809251 -3.3092709 3.5489028 -3.076639 -1.3911358 0.32446876 -0.6376751 3.289621 -3.8910334 -0.102867976 -0.3440415 3.825215 3.3161824 -0.0018213689 1.6702585 -1.7174963 -0.2429257 3.808613 -5.608456 5.8792143 2.0800197 -2.1984 2.970777 3.8895044 0.21707566 -7.053531 0.57519025 5.0063477 0.65326875 2.5838182 2.9202385 4.131032 3.2961743 -3.2573903 -0.14798507 -1.2309315 2.3838515 0.0847832 -1.4661863 -2.6196897 2.8303103 -3.8552837 0.3381007 -2.4787457 -2.2282374 -5.985187 3.7176309 2.8750775 -3.6987228 2.5284715 2.912623 1.8960407 -3.2516804 -2.395263 1.5264379 -2.891487 -2.4817991 -5.019523 -1.2934554 4.1573977 1.2835541 -0.75780064 -1.9469146 -2.8141015 1.752548 0.58495265 0.59301805 -1.9923639 -3.7103674 -0.6342382 4.0879145 -1.4861951 1.379497 0.63324475 3.2771187 -2.3439848 -1.3439689 2.9020321 -2.3208888 -2.8838787 1.1164632 1.7084597 2.486164 4.4323654 3.154604 2.1642563 -3.3969266 0.19394255 0.0014604032 3.383791 0.2743907 2.260379 3.0200384 2.5124323 -1.2509795 2.6900759 3.6434357 1.3327907 2.0622146 1.3867906 -2.195402 0.8967014 2.1125777 1.433049 -0.2241789 -1.3925687 -2.1065454 0.9136705 2.28934 0.68491876 -2.2267847 -1.0883874 -0.21609887 2.5514073 -3.9586625 -0.68816555 0.11301322 -2.033058 -2.498502 -1.4603932 -0.6396432 -1.8052057 2.2336864 0.39552748 -0.64232534 4.295536 -1.9098009 2.8547745 1.0836126 1.0792266 0.539404 0.9410019 -3.9369211 -4.131094 -1.4963634 -0.88899016 0.8569145 -2.6270845 -0.9748245 0.34672865 1.1452829 -1.3536999 -3.8351612 2.1951013 1.7406719 -0.49210668 2.954069 0.42864862 2.7424471 3.4880073 -1.4841903 -0.05202765 1.0907065 -3.640069 1.9386516 -4.3978705 -1.1322528 -5.440754 -0.93426824 1.3096794 -1.1664423 2.2573106 2.2037985 -1.9280034 -2.1838639 -3.0951836 2.930648 3.0638416 -3.7242959 0.83814675 1.3058267 -0.8025683 -4.781068 -7.7113523 -2.3781102 -0.97064734 3.0087624 0.2029108 -4.565722 -6.5119767 -0.97814506 4.082306 1.5280386 -0.74466693 -0.5303312 6.593111 -0.87980235 -2.025713 -6.432589 1.0426825 -2.5657558 -2.4614496 4.141293	Cis-muurola-4(14),5-diene is a carbobicyclic compound that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted at positions 1, 4, and 7 by a propan-2-yl, methyl and methylidene groups, respectively (the 1R,4R,4aS-diastereoisomer). It is a sesquiterpene and a carbobicyclic compound.
5323	-2.945638 4.6884813 -3.1347828 -2.7426658 3.0137157 -6.86537 -8.07425 1.8484733 -1.8434246 3.5905242 8.750528 -8.184207 1.1424464 10.010984 4.972598 -3.781472 0.9287993 -0.15904173 -12.065482 5.67078 -4.5971994 -1.8816693 0.35293594 -5.112465 -1.9492108 -1.6812506 -1.2315642 6.783408 -3.8304353 -3.1095777 0.545146 0.51793504 2.1756902 7.3793945 0.8288806 5.52916 1.2136388 2.9493103 2.3238935 -3.7598171 0.0885016 4.0035543 -0.8165193 -2.6570613 -2.7601607 -4.92601 8.387099 -6.0461636 -0.4226607 5.3310313 5.516691 0.5432589 4.656851 3.9171019 -0.7044612 1.3293047 -3.9594579 -3.0007112 -5.6909485 -3.057128 0.507367 -0.68326837 -0.08065531 1.9248893 -3.2643712 -1.151059 0.8396529 1.4904301 -0.2936055 4.3846283 1.5784515 -0.3684871 -3.8316562 0.88618505 -3.188938 0.3184391 -7.5193644 7.825961 7.8285785 8.792775 0.9871195 -4.9935946 0.43592757 1.1809233 -1.7425412 -0.56984276 -2.6563263 -0.2239696 8.452304 -2.4278889 -3.9956505 -6.3420134 -0.5673388 1.9741977 1.9180427 1.712359 4.372479 -1.6560539 -3.069922 1.7830641 -3.6000392 -3.2886117 -6.128527 -0.833918 2.6567974 1.1486458 0.35125092 -6.1955175 2.3379598 3.7004938 -8.685949 -3.0172873 -4.7568183 -3.9136374 6.98944 -1.6558484 4.9726925 2.8783152 -0.01195205 6.7175584 4.9486938 -2.9304934 -5.5231028 -3.2013266 8.788974 -4.793936 9.870317 2.8214755 -1.9973675 4.5717187 5.157247 0.2842931 -7.0554285 4.2333074 6.691976 1.7238191 -0.34756082 -3.182569 3.627348 6.141333 -3.4802537 -2.4654799 -2.162717 2.2050529 9.148268 -5.378359 -4.1354012 3.9420228 -7.5311813 0.881385 9.236312 -4.082747 -8.277606 1.0909283 -2.4194567 1.2685926 3.8800423 0.0765682 2.412286 -7.0919485 -1.4700687 -2.418472 -6.849048 -0.32236868 7.304447 -4.700041 9.411503 5.000717 -3.5808952 -2.974193 3.3623986 -1.8346866 6.7697325 -1.2499732 3.474357 -2.2293944 5.786543 1.8984987 -2.5250885 -0.07286173 4.8605194 1.4431515 -1.7770617 -2.467555 5.332372 1.0943869 -4.8678594 3.091235 0.47631457 -0.2015645 7.440856 -1.747437 0.4833398 -1.3815922 -3.248216 -2.7762637 1.123785 -2.9931488 0.2918049 -2.5293217 1.6529613 -9.26456 3.2784555 4.4184294 1.0555142 4.0753136 -0.70087886 -0.67847025 8.34748 4.652871 -3.9792953 7.268225 2.1263344 4.9730835 3.8425639 4.553778 -0.7422286 5.437417 -2.5724428 -2.0616727 1.8963637 -12.266334 -7.612639 -0.5668192 -5.9587584 -1.420185 7.3801813 -3.4875457 3.7233052 -2.5543077 0.43632922 11.385892 0.18283364 -3.871861 -1.5693032 3.1306581 0.23452201 0.5216471 1.5929098 -0.36921778 1.8376135 -4.4051857 -1.9918698 -0.8549998 -1.9661155 -0.7402158 6.209366 -1.7338998 -1.8989815 1.3124334 -0.49288192 4.7861648 7.399281 -0.19133753 -5.7473917 0.74389297 1.7644124 -4.3141785 1.5551698 -5.26433 -1.0412693 -2.853522 -4.7292933 6.2703657 -3.8751378 -1.468286 -3.2436795 3.873241 -0.37910366 5.778906 1.5888994 -1.5657763 2.6200593 6.775353 10.989877 -6.2831063 5.095651 2.6261923 3.6282306 -0.15822938 -6.3895025 -6.6010146 -3.9178681 8.355259 6.1083984 -3.9746726 6.588092 -1.0701683 3.6380842 -3.4890618 3.3623078 -1.4505087 6.5249166 -4.0880337 0.8866379 -4.171035 -0.85291684 2.4308634 0.26704013 3.2067387	Sulfadimethoxine is a sulfonamide consisting of pyrimidine having methoxy substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. It has a role as an antiinfective agent, an antimicrobial agent, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyrimidines, a sulfonamide, a substituted aniline, an aromatic ether and a sulfonamide antibiotic. It derives from a sulfanilamide.
86289132	7.1996746 13.442774 -0.32031983 -1.4027152 -1.4653485 -14.05991 0.08952559 7.642585 11.397068 4.7161617 10.513352 -7.876335 -3.95169 15.276323 3.2827325 -2.9383137 6.7073007 -1.2462935 -22.86331 12.4829855 -9.889291 -15.177324 -11.618948 -2.934457 -12.181453 -0.1263412 -2.1525576 12.350675 -2.4973145 -10.702434 0.103162944 -1.8567622 1.5020276 9.777385 15.945155 2.9184532 0.18117133 10.612718 -4.625549 -3.0334117 -7.705526 6.9011493 2.118741 -6.8489037 -5.497845 0.80839443 5.0134187 -1.1902372 -0.122253284 3.8592865 13.900382 -8.752175 7.7824354 5.069442 10.7724495 -3.1315014 -3.2534838 -1.1015806 -11.675567 -2.213891 5.022286 -2.7295396 1.6329746 10.412539 -4.084502 -0.63251555 4.8960266 6.4795585 5.299679 -4.6837015 -0.41033036 2.3954513 -12.247638 3.970881 0.45050007 -3.16423 -14.253416 9.790192 7.025702 6.2324266 -7.2330585 -9.106542 -0.3859547 4.217922 -1.1917548 -4.5961924 9.376162 1.972431 10.504123 -5.3953032 -2.9101992 2.6726236 1.5626457 1.4006798 -7.943821 4.4484835 10.459582 -1.5149262 3.671458 -3.3736963 4.9679236 -1.8186274 -11.880784 -1.4409583 4.8942795 1.0318565 1.6243578 -9.810969 1.2395797 11.545563 -11.761373 -0.6578214 -0.34870675 -0.5022881 14.021087 -2.959202 -2.09684 -2.6914618 9.876032 5.8046355 11.1356125 0.8956933 -16.507843 -4.00925 10.413111 -18.494184 18.091358 7.94709 -3.211382 11.71385 4.2307143 -0.0698528 -17.374912 14.128597 18.155193 3.558239 13.160986 -0.09837884 13.976009 15.545303 0.9589456 -3.4812007 -3.1351285 5.6077766 18.913094 -6.7114053 -4.067051 20.573227 -10.938736 0.14001402 7.5035014 4.4696836 -18.668688 -2.8753545 -0.12750778 3.6642978 13.766615 11.05362 9.982047 -6.3857393 -11.214181 1.0892456 -17.788052 -0.8190764 2.6965156 -9.134065 21.537521 10.037822 -16.60993 -4.129718 9.04858 9.780309 7.922292 -4.94184 -1.4279239 -4.418482 15.225362 10.611804 5.862103 3.9221716 -5.2768865 3.2269669 -6.9799604 -1.7163773 2.6304483 -3.7824383 -3.3108678 0.27915075 2.0625913 -2.4911966 7.4846797 8.866137 1.4209108 -1.1770285 -4.304696 3.5140362 3.0582826 -5.2195115 -4.106941 2.617789 -5.0458627 -5.3980474 7.1372914 13.3220825 7.8424797 4.8808017 1.874004 -3.57619 5.868736 10.774637 1.9250075 -0.16413254 -6.279269 2.2200358 -3.2141604 3.1182477 2.1361055 4.3813486 3.3151145 -2.0255208 -2.7866538 -9.096928 -4.2765512 2.742244 -7.2835226 -11.028276 -1.8931913 -4.9180555 3.0793428 -3.2668417 1.1960075 8.481191 2.312763 0.30357283 -2.0955691 -0.29484636 7.370164 -1.2163212 -5.1241064 -6.0087004 2.475286 -5.7127805 -6.1150417 -2.2661595 5.9139304 -1.8661709 5.1015496 -0.52588093 -2.679301 -2.932691 4.005941 5.7291126 3.3084502 0.557903 0.28183258 7.6202188 0.85478926 -13.7099285 -2.4902644 -1.2830253 -3.799683 -1.2647531 -3.2620676 -0.07781235 0.18780103 -4.99529 1.1577523 0.9238703 4.650123 -0.6495217 3.4375439 2.061566 6.1346583 -1.882096 14.907916 3.435167 4.8328533 -7.853771 1.8410417 2.4266024 -1.2178496 -8.664916 -7.893661 3.894501 6.640629 -10.770643 -4.0128846 -5.194899 7.4802666 0.08996282 4.238042 -4.8004622 15.9187975 -6.9011083 2.783616 -10.412985 -6.1391153 0.8792788 1.8299896 7.7895513	DTDP-beta-L-evernitrose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-beta-L-evernitrose; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-evernitrose.
134160274	53.025227 141.5364 -26.476711 5.989325 29.622116 -146.40236 -27.999844 107.990074 106.34491 38.18263 67.747406 -108.69952 -11.099189 167.51553 22.70291 -23.001186 57.228966 1.0655646 -236.47653 111.53411 -85.96305 -98.12374 -131.02885 -51.655624 -99.914185 -6.978264 -21.77252 104.71341 -10.970677 -90.26746 12.480061 24.078007 41.899704 74.433174 139.69888 18.524246 23.088531 81.0716 -6.396742 -63.675537 -40.407543 52.866333 -12.066334 -54.33015 -84.71362 -2.157292 36.094406 8.038094 25.790321 30.954496 104.96265 -61.773647 46.360233 71.879326 75.5843 -60.86674 -22.280964 -53.24385 -92.83106 -47.04621 14.28459 -13.838957 44.069954 89.429794 -64.67142 -1.0969853 7.7375855 57.753956 38.41694 1.8464681 11.306881 24.076468 -111.783676 26.557995 -8.919936 10.797 -119.71145 108.428986 61.182037 62.15753 -44.21408 -85.59053 43.036636 56.125706 -41.305313 -13.361362 104.99339 32.689476 87.92364 -98.2091 -36.41401 -11.926363 31.899529 5.4205627 -57.070526 13.590055 73.88587 -34.87242 13.835596 -19.29028 17.007202 0.14653213 -125.04785 -11.873765 71.57404 -11.5403595 52.652245 -41.591396 10.716493 112.5812 -83.69506 -18.354254 -22.460691 -20.55956 132.0416 -36.135902 5.3780417 -6.6364675 110.737595 71.25367 105.09166 -10.345639 -203.46948 -24.054884 100.82342 -127.12468 189.8978 59.16397 -16.108063 110.09483 65.70471 22.26731 -148.47806 126.26682 211.68034 19.035915 99.90166 9.596744 115.91374 153.15936 29.161324 -41.726105 13.7568245 82.894295 175.59087 -39.184185 -43.51559 177.3586 -129.68517 15.054787 113.03379 27.921698 -212.28119 -19.6198 -37.177803 37.882843 154.30061 109.808876 94.68299 -78.86112 -73.77906 -22.604637 -200.42989 -27.228725 26.575857 -104.11308 222.29472 71.60275 -78.04276 -37.37502 42.94879 2.2921689 106.75854 -66.080574 19.855251 -32.761906 109.31656 36.07444 68.09694 69.47021 -20.227291 8.080678 -10.07768 -29.720734 98.2365 -45.122494 -2.7402234 -31.820906 12.567767 -57.759865 109.021866 26.3914 1.163402 -25.144276 -49.036842 64.0685 -16.961985 -62.48415 -45.667664 5.5682554 -5.5524974 -74.63371 66.686935 85.13088 73.598045 57.244728 21.9008 -79.348495 64.10687 77.47776 54.410885 43.53835 -25.093037 83.36163 -0.7936853 76.60196 31.880758 60.63784 10.308434 -46.409893 -38.265076 -162.93697 -53.779114 19.977201 -82.79784 -101.75318 -38.704803 -62.29798 44.18685 -58.54018 -2.0859995 67.97865 4.5855846 9.132733 -38.80822 7.336092 102.497856 -6.994736 -6.0613694 -37.081306 25.755697 -87.434 -56.75047 -12.34922 48.916824 -28.37546 29.996593 -46.50274 -10.109456 -20.660614 65.980125 54.420376 40.948742 1.5908513 -0.8089693 85.64087 -10.896575 -156.76898 -38.355186 -21.90175 -42.26459 -32.15779 -49.56435 33.31969 -12.12352 -36.671394 20.254988 4.493324 3.7137656 3.2237353 25.692682 55.922554 52.104294 -52.699226 139.70282 27.068382 43.469326 -83.46031 -2.9895353 9.684989 28.075287 -88.60607 -42.023254 17.54896 35.010517 -113.44123 -23.054657 -51.80238 42.44258 -45.842316 -3.310689 -55.364746 131.95097 -47.075684 7.0582433 -79.66997 -42.931988 19.702774 -7.1438437 43.773857	5'-GGTTGGTGTGGTTGG-3' is a nucleic acid (single-stranded DNA) aptamer consisting of nine deoxyguanosine and six thymidine residues connected by 3'->5' phosphodiester linkages in the sequence G-G-T-T-G-G-T-G-T-G-G-T-T-G-G. One of a family of aptamers that bind to and lead to the neutralization of autoantibodies (AABs) that are directed against G-protein-coupled receptors (GPCR-AABs).
7014867	1.6874098 2.4750302 2.5729792 -3.3575945 0.31503856 -5.2583632 -0.42171904 2.4341764 -2.619999 3.4073796 2.1280808 -2.8104305 0.8627286 -1.5149825 -0.87821686 -4.600098 -0.15128729 -0.30082285 -3.2970486 2.401087 -5.019552 -3.16355 -4.3059506 -8.082688 -0.7357391 5.6727285 2.9699492 5.8151064 -3.0168746 -4.5342865 -4.095384 -5.0617867 0.49741167 5.8144875 3.007119 1.9317201 -2.766966 7.0903296 0.17428124 7.11051 -1.6536971 -3.9672399 2.58512 1.9605714 -5.6704454 0.015878484 0.042855978 0.14295605 -2.3345323 2.3094485 4.781235 0.7502419 4.4037323 5.288764 4.14466 -1.7005043 2.67594 -1.187326 -0.28575534 -1.186468 -0.91260165 -4.81527 0.0738068 5.3242784 -0.6067656 0.13729855 0.8791389 0.057169385 0.5075022 -0.83175564 2.138432 2.2636597 -3.1036296 -0.7259704 -3.3931406 -1.287311 -2.6043715 -0.07278381 -1.4860352 0.38627666 -3.259768 -2.9646988 -1.328446 2.196833 1.9862986 -1.196546 -2.4986334 3.7993941 0.8755326 -0.4828549 -1.1840189 4.6042614 0.6796708 2.673408 -2.0400805 -1.2665825 0.91319764 -1.2402053 0.6118481 1.9796147 1.4532793 2.2258716 -1.1723881 -0.76333034 -4.9138927 0.5189063 0.16111846 -1.0057113 1.4004151 4.4249988 -2.5504177 0.19193277 -5.312861 0.64054465 -1.1859552 -0.6956536 1.602771 -0.76724255 2.293797 4.3883605 4.645452 0.1522814 -2.447477 -1.2049044 0.80450475 -5.0162015 5.361189 3.0709033 -0.045633227 1.7255598 5.361735 -2.8488657 -1.5755078 3.2572784 2.1484551 0.48895898 0.6186103 0.98722064 7.8265405 1.6193309 -1.1174729 0.7133259 0.9894253 5.8835993 6.8735356 -5.340311 -1.2732005 5.0622206 -2.3714237 1.5288744 0.9458547 0.86107755 -3.6437776 -0.49930465 -1.9793538 0.5146065 2.1324031 3.707208 5.7307687 -1.9742049 -8.224222 2.3429928 -1.482326 -5.0287533 2.3036547 -3.5972023 2.585435 4.8048563 -3.9728632 3.0565517 -0.40027475 1.8452985 0.27115238 0.90571976 0.79952514 -1.8893157 6.497767 2.8975492 -2.623179 -5.7015343 4.0916324 -0.03431546 -2.2258973 0.8220508 3.201067 2.143117 -3.8681111 -0.19623289 2.0760257 4.5996227 4.596464 5.8013825 -0.81049216 -1.0869269 -5.0842776 1.118684 0.37648085 3.3400044 2.5538604 -2.247438 -5.6822944 -2.479682 2.0132782 4.8171988 -1.8604465 -1.9773694 1.3582734 0.92478114 1.7849752 0.7892357 -2.5920613 -0.06980227 1.0750189 -3.25816 3.8408086 -0.54962915 -5.7255716 -3.1312795 2.9090042 1.0400854 -0.37110627 3.4105093 -3.301329 3.6026835 -9.047688 -0.036911488 -0.22304437 1.0639048 -4.049338 1.6282588 0.2586535 1.7637038 -3.985071 -3.3132198 1.7427987 1.4165184 6.9124594 -0.97635734 -0.2493341 1.1494124 3.3017936 0.54384345 0.48325753 -2.508658 1.6932962 -1.839214 2.738443 -1.0756378 -3.2171476 0.7171903 5.697191 0.3386463 -1.4982066 0.5673108 -0.42484987 -0.4844033 5.666155 -4.3690543 -2.018871 -3.291734 3.2607484 -4.528455 -1.1677753 -2.6036677 2.099626 1.6356747 2.8598683 -1.1660755 5.705403 -2.0267007 -3.24394 0.21863438 7.4303074 6.2688675 2.7811847 2.5059314 0.6220174 -2.3422234 -1.1436108 -3.3858433 -2.560505 -0.63746476 -1.3243223 -1.7469053 4.6460176 1.5535972 1.3336334 -0.44692206 3.8341968 0.43439186 8.922151 2.3277955 2.8371434 -1.0096089 1.0934155 -4.1882997 0.9830993 0.07991038 4.377356 1.328896	4,4'-disulfanyldibutanoate is a dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of 4,4'-disulfanyldibutanoic acid. It is a conjugate base of a 4,4'-disulfanyldibutanoic acid.
10445608	-1.5916488 4.888308 -0.7302557 -5.3855515 -1.1566892 -7.926134 -2.777203 2.3113222 -4.5631914 0.7433918 4.5223813 -6.1153135 0.60263103 0.45964158 0.07904403 -2.8354704 -1.088865 -0.6214929 -7.8980136 4.335815 -6.646841 -3.6523254 -1.7169847 -5.358432 -2.043437 0.57362366 1.4071869 2.9372513 -2.4634984 -4.7850223 0.111250296 -2.6340036 1.2228267 3.5025623 1.2782491 4.6341476 0.5624778 2.0848126 0.11299436 5.495384 -2.9680626 1.1031269 -0.5300815 -2.0550475 -5.9904594 -1.2522943 2.9157455 0.24900727 -2.829804 4.219451 5.925863 2.2989008 -0.16210416 3.2270923 1.3119795 -0.37575477 2.071883 -0.32035434 -2.1680322 -1.6829098 -1.1325539 -3.1020098 4.1259403 4.0805335 -3.7957265 4.0054693 2.6255443 1.5997033 -1.3589563 2.1500895 -0.18313047 5.433188 -4.7663064 -0.5109566 -2.4613385 -0.24171641 -3.1584105 1.6860193 1.1528094 6.5955167 -3.38915 -2.6776147 -0.21827188 3.1372108 1.5473299 -3.192159 1.5218102 1.2275144 5.6378083 -0.047746956 -1.0235966 -3.7570064 -1.4557372 2.9060774 -0.29972184 2.3643723 -0.18068632 0.4344998 -6.264913 0.72471005 1.1564958 0.09985182 -3.2920365 -3.7561846 1.9646658 -2.2718923 -1.8953688 -0.6442626 -0.386497 1.8712726 -2.3551729 -6.1329546 -5.4964232 -0.33411986 2.7887654 -2.3969612 2.9254959 4.0172844 1.8750246 4.4052253 0.21670315 -0.23198773 -5.224375 -0.17774408 5.2438784 -5.2971807 5.9340954 7.4926095 -0.17786802 -0.75982696 7.5627246 1.8661153 -5.7812047 3.3237638 5.8551936 -0.304591 -3.224385 -2.6154628 6.4228535 0.24005479 -1.3540841 -0.9950322 0.62685424 4.648641 9.221872 -8.317272 -1.2093338 2.3020241 -4.5195465 0.6994384 5.0036774 -3.5219016 -7.9375315 2.832175 -0.3916765 0.33103496 4.4752264 1.900758 3.355368 -5.1177316 -3.9924514 -0.16820806 -2.3655822 -4.460116 2.754336 -4.410878 10.704926 2.5740595 -2.1732752 -1.2363944 -2.368628 2.681287 3.7149522 0.16812147 0.09003179 -3.5091643 9.046823 4.580136 -8.355735 -7.668088 6.0647726 -1.3578893 -5.7310085 1.7219212 5.4366956 3.0138404 -4.044539 1.5006261 1.5562658 2.6967769 6.3660965 2.2229936 1.6703205 -5.4941278 -2.4578726 -0.25578427 3.0776362 2.1884058 0.56948775 -2.0005698 -2.1308107 -4.5234766 1.2101465 2.6516957 0.24127288 -0.5540135 3.8467712 0.39624634 5.2007914 3.1539824 2.4013293 2.7823112 0.6883119 1.6935495 3.0688555 3.1057448 -5.5300646 1.3927684 2.509483 -1.107902 0.35798773 -2.1126971 -3.9859288 0.8396261 -7.947975 0.83975035 0.356518 0.7506379 -4.187034 2.2152832 0.7942834 6.3172493 -2.818223 -2.222395 1.4211054 0.6697351 0.11919989 -0.3249298 -0.43401536 -0.5232363 0.6178864 -0.88764423 -0.8219652 -0.2275635 1.2108063 -3.6544957 -0.63523304 -1.7026795 -4.9944305 1.9439375 4.273551 4.386869 0.33923164 1.7466817 -3.5493357 0.5692035 5.0308385 -3.0853107 1.7368301 -1.2739322 -0.43106675 -3.980383 -3.1677709 1.8419007 -1.4340168 0.089202225 1.940614 2.4587665 3.9319232 -0.6341713 0.066085085 -0.86172956 0.87352467 4.432752 8.252537 -2.5803943 0.69031996 2.4904506 -2.0615385 -1.1033907 -5.042237 -2.7688835 -1.9161992 5.4723544 5.7629967 -1.4253947 2.325351 1.4495629 3.9621346 -1.4965277 6.857778 -1.0669312 4.9919987 -4.3454304 -1.3901224 -5.5779104 -0.21747732 0.29570776 2.1768003 2.966917	Phe-Thr is a dipeptide composed of L-phenylalanine and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-threonine.
71668299	5.315312 7.6865 2.3831089 -6.273539 -2.5776873 -7.434216 -5.3107057 2.6354764 -8.949688 7.7275662 11.959786 -6.555063 4.8771996 2.9395335 1.8846725 -5.0165668 4.569042 5.6329603 -12.185723 3.453299 -3.7660246 -3.5855598 -1.3775533 -10.085341 -5.6792436 6.4675565 4.4078946 13.534618 -5.836115 -6.6709003 -2.3063073 -6.047936 -3.5732465 5.398453 12.809732 7.331135 -0.44318575 8.374532 -0.39930344 6.5690045 1.2363318 -8.437086 -0.45808712 -0.9168835 -8.258223 3.2664092 -0.721153 0.9646448 -3.0663345 2.2436051 7.914429 5.3114376 6.502782 6.055279 2.2874918 -4.8994794 -1.4594741 0.46181256 1.1838447 -4.7186465 0.7584652 -8.600503 -1.9682031 10.431646 3.3378854 -0.25514427 2.3219628 -0.23960465 6.052512 -9.959957 5.7519293 -0.68952316 -6.368226 1.5892907 -2.0627398 2.5432308 -5.572866 7.872071 2.873632 3.44526 -4.3184347 -0.79593587 1.6996228 10.0151415 1.8348255 -1.3153135 -2.542838 0.55973005 9.232042 -6.243618 2.9460483 3.8874977 7.4069424 -2.2980504 -2.6342516 0.61460364 -0.3160026 0.4138057 1.3829062 3.0611901 4.575059 0.87442434 -5.9388022 -2.3898077 -7.2666316 6.0747604 -1.5768819 0.08151734 5.0281487 7.602945 -6.257995 0.50446516 -11.715478 -4.6390686 -0.9297064 2.1533663 -6.5298233 5.595775 6.2027626 9.50793 14.262179 -0.12621295 2.7138493 1.1562058 7.9241557 -18.563429 8.778059 12.344519 -4.506157 8.943919 9.989615 -7.0396442 -4.2484283 2.1673012 7.5220494 -5.366015 2.7031808 0.7152681 12.45204 3.5221057 -3.6274457 0.83345276 3.8866591 5.9233875 9.205036 -14.557759 -3.8090398 8.4532175 -6.61671 -1.240514 -1.3840457 -1.5384467 -9.871151 2.104081 -1.0324745 1.2489154 -0.07494041 9.153656 13.92055 -1.9515815 -11.560351 7.2568407 -0.52187836 -6.199048 8.335998 -0.16185725 2.7750924 10.095352 -3.8649828 5.8791656 0.27031493 9.179053 -1.931704 3.5372326 -1.8912442 2.6474795 13.115217 3.8633363 -6.233003 -6.539015 2.7982583 2.6232715 -6.803815 -0.55040157 6.5213943 3.262216 -5.610646 -1.3999579 4.3493166 7.352054 3.625961 12.4689455 1.3746527 -3.272091 2.019819 6.571697 7.054938 3.9516551 6.313227 1.4967669 -0.845222 1.8806217 2.8691099 0.3327563 4.1755667 -4.776556 1.0209819 -4.9994955 3.8873847 -2.4405231 -3.3560002 2.283505 6.040443 -9.351291 4.133027 -4.213554 -0.46609664 -6.9044533 6.4172397 -3.4106843 -2.7103105 8.821929 -4.972454 4.5755587 -15.491602 3.596887 -7.33007 -0.21489324 -4.7049413 5.7681103 4.9389606 2.2512822 -0.5699837 -5.1511316 3.815464 -1.610933 9.3337555 -4.71334 -7.36612 -7.3579717 -2.2706459 -1.6675869 1.3567072 -4.2365894 0.7158906 5.296897 -2.3923237 -0.21223384 -4.311464 9.913461 8.674662 2.1792321 -1.0463656 2.4393957 3.519051 -4.953135 9.849012 -2.1287968 -8.5174675 -5.0730705 5.32118 -6.1722045 -2.7807202 -3.815955 3.0420325 3.4481304 7.8187056 -3.4162126 8.56484 -3.2011948 -5.795861 -1.826741 1.6372315 3.3986862 -0.49882507 11.92551 0.28578722 1.9435081 6.0090804 -5.4302273 -7.690077 5.914014 -5.091926 0.8104999 8.404755 6.7385225 0.9936036 -3.5620806 7.9109163 6.643211 6.8650403 2.9710724 4.907501 -1.6115831 2.550818 -1.4632418 1.5196272 2.462049 3.6798604 2.232584	12(R)-HPETE(1-) is a hydroperoxy fatty acid anion that is the conjugate base of 12(R)-HPETE, obtained by deprotonation of the carboxy group. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxy polyunsaturated fatty acid anion. It is a conjugate base of a 12(R)-HPETE.
46173394	12.819937 30.069845 11.744021 -22.44027 4.068648 -42.78753 -4.3838024 23.681099 -0.34214106 16.668344 21.011978 -29.984118 -10.208429 -3.771646 -2.0461128 -16.398842 0.8124715 5.004362 -52.926792 18.641172 -33.464825 -39.09697 -18.276548 -40.251247 -22.574863 21.091253 8.55225 31.652296 -17.953632 -25.439098 3.5849829 -21.53267 -5.4593506 28.118511 39.62955 17.613075 -14.583087 52.46425 -9.219476 20.723621 -26.710258 -10.743527 -2.062928 -8.255638 -34.390957 0.46098673 -4.378212 13.314003 -8.518937 36.992775 38.326054 4.713729 29.037287 18.106606 33.014187 -18.227251 5.3548684 8.102151 -11.155311 -13.6821995 8.440777 -40.81063 10.421468 45.4557 11.07479 3.8855686 11.027209 -2.3837333 13.566241 -12.330566 -0.90088606 3.8996177 -34.178875 21.795408 -7.832419 -1.1715178 -28.60497 28.28011 4.6785808 11.992456 -34.88395 -20.100159 -4.564693 17.145855 12.66547 -12.100968 26.393185 17.750292 47.03384 -14.2480545 3.3212075 16.358433 10.570562 2.1388078 -6.811446 1.9298252 22.603834 -3.700262 13.937932 11.760553 31.051468 13.358303 -32.64906 -10.270219 -16.594574 11.761616 -2.0652301 0.14667222 11.2785845 37.439613 -29.311928 12.463453 -19.790289 -0.48856044 28.765553 -7.556368 -9.768521 12.99562 32.58929 28.521538 43.282352 11.147548 -44.792683 -7.3306212 19.652542 -58.164886 43.19794 45.413254 -10.14484 27.739485 34.948383 -8.567414 -33.380363 35.22577 46.532375 -4.4205413 20.961582 2.804633 58.783733 12.998222 -21.959364 -1.1075981 -2.3423903 23.317608 58.208218 -53.64334 -13.219481 51.666138 -30.87555 8.017219 18.972712 8.593263 -36.714977 5.477843 -9.333671 19.776617 43.19791 45.75905 59.869995 -6.4274592 -47.69782 7.989929 -31.591711 -21.969187 24.946068 -9.644972 53.0419 28.936016 -35.84049 18.886665 22.513733 42.216522 10.04796 -2.6133971 -12.14116 -2.276353 58.19972 34.613052 -25.523685 -40.792282 -6.666159 6.484971 -28.945633 4.2248797 20.536114 7.748529 -5.6942325 -3.2654133 24.816357 24.770546 17.838438 47.611286 -2.6025524 6.877933 -5.5808167 9.914379 12.17356 16.915617 7.90942 4.6898837 -26.502357 -8.871031 21.158651 31.599148 17.053242 -16.121677 4.424531 2.5352786 9.4629545 22.362928 -3.7473998 -9.242908 2.1544409 -22.6987 -8.820224 5.0725594 -22.516838 -6.0321884 34.05248 -12.932857 -13.128148 13.441921 -15.72706 27.539005 -57.24931 -11.159845 -23.331036 9.143189 -16.049044 24.339817 0.22151586 15.55633 -11.041414 -15.17869 7.6114736 -0.18301481 47.139446 -4.273513 -27.644302 -9.138751 1.7168097 -6.447729 9.381139 -14.875217 31.472122 7.20933 2.9501781 -12.315272 -13.6980505 12.53813 24.524845 4.036136 -7.9951606 11.458043 5.1478376 4.2147713 17.61708 -37.758263 -20.086828 -4.268461 -0.5752271 -21.49485 5.81165 -16.544304 23.40755 -5.335335 5.8412647 -11.215145 33.92774 -15.001643 -6.7918673 -3.947836 8.66249 1.71843 30.15333 39.871864 -11.6374 -29.625702 23.690763 -1.154112 -9.90126 -10.2114525 -10.726881 -2.1299338 34.844646 -4.724038 0.3949316 -10.462163 24.060303 8.692387 34.479347 -2.958776 40.379707 -10.124287 11.340719 -46.089546 2.601775 -1.8143594 22.479975 25.257439	4-phospho-(KDO)-lipid IVA(7-) is the lipid IVA oxoanion that is (KDO)-lipid IVA(5-) phosphorylated at the 4 position on the KDO moiety; protonated to pH 7.3. It derives from a (KDO)-lipid IVA(5-).
9543168	0.17194308 1.0396312 0.10647116 -0.9391813 -2.2504082 -2.449207 0.9983646 0.8440353 -0.7752917 2.177781 3.1996052 -1.8238294 0.6851601 -1.0744653 0.71307755 -2.6180248 -0.06933522 -1.6080875 -3.085437 2.0786383 -2.7854826 -2.739654 -2.2388837 -1.2027009 -1.5242231 1.0775306 -0.018652383 0.08940981 -0.5163876 -3.0424113 -2.2029574 -1.7918588 1.1192762 2.819883 1.6528907 1.0881358 -0.5522045 1.3733716 2.1630468 3.1953626 -2.0292816 -0.79400444 -0.006988954 0.3194533 -1.3465986 2.0755084 1.9209114 -1.2933149 -3.3368304 0.13134944 3.4636834 0.31062827 1.3901906 2.68865 2.5590572 2.1092725 0.22366902 -0.09763128 -1.2274241 -0.3831957 1.8134897 -1.2131625 0.4783028 0.40056744 -1.7027713 1.7891523 1.4004829 0.22444612 -0.44128293 0.5252025 1.2038617 1.1573102 -2.7648633 -0.6038009 -2.0741763 -1.307988 -1.1230614 -1.1292561 0.35364482 1.1791755 -1.0444748 -2.7768567 -1.8190695 1.6058611 0.54612535 -1.2013048 -0.40158886 1.5749717 0.4247815 1.5756075 -0.3454158 -0.38975483 -0.8916602 1.2425759 -0.9051721 1.025279 2.8269296 -1.351854 -1.017196 0.10180788 2.0948281 -0.24589851 -2.0321462 -0.9052743 -0.3461989 -1.138233 -0.1475857 0.3253518 0.48639783 1.2684811 -2.454932 0.87215024 -0.49737155 0.12033185 0.33232182 0.36962909 0.38595852 -1.424995 0.8288024 1.3993931 1.5029714 -1.1421659 -1.9503794 -1.7600965 -0.0015117526 -0.7818443 1.2947203 1.9119685 -0.17213891 0.78004205 0.9521532 -0.38787 -1.6227827 0.695638 1.1397222 -0.10364833 1.7141722 -1.832995 4.3992257 -0.2511643 -0.48152137 0.4731695 1.0556387 2.1911454 3.9314485 -1.8993063 -1.509659 2.4168456 -0.14372069 0.0022151247 0.7760026 -0.52370256 -1.9594991 -0.45292693 0.15870404 0.7414215 2.9897087 0.95975435 0.41761795 -0.03550335 -1.7761594 0.859342 -1.2531382 0.70012784 1.1814691 -2.9336233 3.6308048 1.5201542 -2.5488667 -0.15597148 0.4428184 1.0735935 1.2372471 -0.061626613 0.817892 -0.24044627 3.7586966 2.0859687 -0.48262 -1.8493128 0.6418221 -0.07770314 -1.9249688 0.39388114 -0.16806641 0.6306328 -2.166748 1.0439568 0.8933129 0.41811097 3.0450053 3.3739233 0.89828664 -0.34651798 -1.8417975 1.3913759 2.6890566 0.56977177 0.8048979 -1.3734664 -2.4618638 -1.5170275 2.2340374 3.1286585 -0.90330386 -1.2527393 0.75027883 0.872178 1.3146144 2.5147958 -0.79634094 1.4241575 0.072390184 0.1359371 2.729535 -0.22360116 -3.0686197 0.69751763 1.7610385 1.3405666 0.7570963 -0.9033728 -0.46886688 1.4037737 -2.361576 -1.1031008 1.2326754 -0.18868072 -1.1080836 0.26695603 -0.018784028 2.0714552 -1.2396438 0.4380762 0.86179185 -0.040825725 -0.32067114 -0.20965587 -0.057561636 -0.14409843 1.518717 -1.0481225 -1.2737497 0.14602508 0.25991523 -1.582411 1.2681006 0.25905657 -2.2947996 0.077457905 1.4165568 1.3182373 1.069496 2.4135854 0.04670261 0.5554738 1.2791677 -1.6006234 0.63939613 -1.1628287 0.40216476 -1.1743547 -0.458051 -0.12429927 -0.026646234 -0.7988618 1.1222959 1.0576746 3.0173712 -0.58914447 -0.4716556 1.6001269 2.1289387 3.1377966 1.9381096 -0.61451554 1.6340653 1.0292977 0.004372716 -0.6079163 -0.52417517 -1.1486249 -1.7716149 -0.2749042 4.097279 -1.3927613 -0.2432631 1.0898019 0.91404885 0.8334375 4.982373 -0.9369471 1.4214525 -1.4832191 0.518178 -1.4615341 -0.50757825 0.6086149 3.5982075 0.10507889	Arsonoacetic acid anion is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of arsonoacetic acid. It is a conjugate base of an arsonoacetic acid.
70697730	1.7624646 7.9067235 -3.6278894 -2.6228154 -4.383036 -5.1644015 -4.566616 1.7930784 1.2582858 4.5853376 2.5835447 -4.431248 0.05811159 8.537631 -0.06524569 -2.046985 5.2062974 -0.74925095 -10.020952 2.9495497 -2.8362253 -6.382946 -5.1022305 -3.7725224 -5.6048937 -0.39059573 1.6559078 9.696159 -0.23237845 -3.3729324 1.7094251 -3.1918335 -0.012612902 5.1003714 7.9168453 1.3254108 0.08842735 3.693237 -1.5924317 -0.656104 -1.559214 1.7151334 3.468855 -3.802658 -3.184122 -5.524498 1.4379847 -0.68782395 0.5817794 5.4875727 7.1476526 -2.08893 3.9773722 2.8339145 3.8653579 0.19240312 -0.19984934 -0.77950424 -0.5507182 -0.26898682 0.9263568 -3.9254522 -2.4415302 6.986461 -1.2363418 2.1711125 4.0773206 3.3615925 1.7809153 -0.88335085 1.2229853 2.3801198 -3.9129894 -0.03338413 0.7303461 -1.5191473 -6.63585 8.328537 4.4605227 4.83633 -5.0770345 -1.5897456 1.7449762 4.496513 1.5154061 -3.1725345 2.7042112 -1.8587228 10.29159 -4.8213406 -1.3227963 0.6618899 0.119228266 1.42097 -3.3852108 0.728544 3.3803701 0.46708706 -0.34454966 -0.55026627 3.3237298 -4.3452487 -6.9165196 -1.1202765 1.3683397 1.988425 -1.4869617 -1.809674 -0.4861117 2.7506452 -3.0674484 0.091186225 -2.376757 -1.3300325 4.4319777 -3.4613712 -1.3698205 0.22002688 5.1505775 5.887187 2.3007064 1.2608926 -2.860343 -2.8157823 2.3891485 -8.764684 8.290869 4.3030972 -2.5025952 5.2011194 5.335127 -0.22843707 -7.7206397 3.0328586 9.63293 1.7745808 2.2133617 3.1543276 8.083267 6.2763586 -2.3609653 -1.673116 -2.5353882 4.4838314 6.542586 -7.5057364 -2.9980752 5.7703886 -6.4616556 -0.34151626 1.746218 -1.2304573 -10.222834 4.10066 1.7667472 -1.6703467 6.363771 5.1871295 4.2383127 -4.733306 -7.1767144 2.9435105 -3.0101056 -4.7343407 -0.60930014 -1.5002294 9.459097 5.603142 -5.840957 -0.40712893 0.07011022 5.4964128 2.5547128 0.7029859 -1.6598207 -3.0337858 4.697116 6.69726 -1.6620312 -0.025908485 0.76242626 1.423194 -6.0243406 -1.3520511 1.3134985 -1.1368163 -4.2468424 2.1168685 3.3450596 2.1646416 3.6305733 6.4091187 0.8487199 -0.75596786 -0.688502 -0.0064516217 3.911597 0.21184152 2.4488332 3.280906 -1.2068596 -4.252649 1.9377449 6.7816644 0.87352717 -0.41100574 0.84058523 -3.3418856 3.6297705 2.4670336 1.3279105 0.29871368 0.30305403 -5.134335 -0.61060727 3.136664 -0.9746808 -1.173544 3.5740337 0.14591825 0.6561188 -1.7972106 -3.1981952 3.320974 -7.3110685 -1.7982856 -1.4527948 -0.65949506 -1.4173144 1.8700793 2.9587486 3.0584035 3.3593783 -2.6145618 1.8103015 1.0054679 4.1855044 0.0013244711 -1.9457526 -3.885649 -1.7257904 -3.0660186 -3.4052968 -1.5093005 1.6361952 -1.2941855 1.7598764 -0.35707673 -2.6092398 -3.0448654 4.1272655 3.7354267 -0.5709014 2.7830024 1.3112459 1.2407349 4.437806 -4.3476796 -1.7164625 -0.41838688 -1.650543 -2.1983552 -2.425855 -2.4530785 -4.163978 0.51021993 1.4076971 -0.82688904 2.0054235 0.14874576 -2.1203463 -1.6705323 0.31393218 5.0289927 4.1155267 0.2648611 0.8771012 0.8533313 2.0377913 -2.011949 -9.487237 -1.5975008 -2.4149742 3.2319875 4.228659 -3.836841 -5.1606607 -1.3663818 6.2666817 2.9737046 1.8850968 0.19976786 8.941774 -1.6259177 1.0224743 -9.873116 3.274366 -2.578084 0.18840387 5.000912	1-O-acetyl-4R,6S-britannilactone is a sesquiterpene lactone that is (3aS,4R,7aR)-3a,4,7,7a-tetrahydro-1-benzofuran-2(3H)-one with a methylidene at position C-3, a hydroxy at C-4, a methyl at C-6, and a (2S)-5-(acetyloxy)pentan-2-yl group at position C-5. A natural product found in Inula britannica var chinensis and Inula japonica. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpene lactone, an acetate ester and an organic heterobicyclic compound.
6917907	1.7957608 8.127998 -2.3495362 -7.9892254 -9.343184 -14.0090275 -9.105503 0.344596 -9.285295 10.58586 14.113459 -12.832145 5.0813756 7.6138597 4.48979 -5.1466646 3.6167686 -2.5614805 -19.943493 6.301792 -8.419759 -13.227996 -5.0579515 -10.928619 -10.812115 2.6554391 6.988322 21.475079 -3.9100993 -12.107409 0.7310469 -7.973982 -5.2807813 9.287529 17.89425 8.1643915 -0.5771649 6.062187 -1.4627206 5.1722555 1.8463293 0.605288 -0.46365786 -6.4460173 -6.782156 -2.7627137 0.17090431 -0.37175232 -0.89736855 8.564773 14.173571 1.6085111 5.6473384 5.4376097 4.136745 -0.22553547 -0.034421563 1.8106585 0.03163117 -7.3224163 2.753297 -10.491485 2.7450595 15.116092 -4.7717943 3.8898396 9.5601635 6.622965 5.236548 -6.949375 4.04807 8.405858 -15.680945 -1.6190275 -4.060471 -2.8146906 -12.517124 10.798404 5.1476483 9.344381 -8.557858 0.74479 0.7675987 12.60812 6.890169 -10.116197 -1.9230204 -4.621322 16.55247 -3.559092 -0.9279298 -0.31723732 4.751713 3.0641778 -3.5442502 6.212264 0.07185207 1.9244927 -4.893467 -1.1405935 6.446751 -5.700438 -7.7594385 -5.707233 0.056214564 1.879555 -5.229432 -0.14746328 -0.4146899 5.514844 -5.8388643 -6.1203384 -16.723974 -5.1663933 2.9132903 -2.6645162 -4.0779047 11.457349 6.2576113 11.47957 8.681235 0.56509185 2.7386818 1.3238958 7.358476 -17.757956 17.444971 14.5666485 -6.929544 6.519862 12.676012 -0.9031024 -14.142654 8.05043 9.326257 -2.7622685 -1.7421557 1.8092734 17.387362 6.0374575 -2.6629243 -0.82423604 -3.7246263 8.5135355 10.491934 -21.831411 -4.0122843 5.5875974 -6.3170915 -2.8460686 -6.026961 -4.708646 -17.490086 8.855774 5.1544847 -5.4821863 3.321458 9.5653305 12.157162 -8.1022 -12.112858 6.7635098 2.2782075 -11.018254 5.3215036 -0.087394096 10.555096 12.52807 -9.866859 0.09078066 -2.5634356 18.417051 0.42344716 6.497715 -6.748462 -3.215547 12.363356 10.442129 -7.152982 -10.61201 3.2016442 0.118854985 -12.831714 -0.6055586 6.3622885 0.7573884 -12.266319 4.078417 3.7617505 7.023954 6.1099925 11.792041 4.356913 -5.056896 5.8876653 1.5759895 13.646326 1.1651791 5.000183 4.900697 0.36237967 0.6756839 2.1100066 7.7914076 0.06375693 -3.3018396 4.917921 -6.9187174 8.063499 -1.9642274 1.2574986 0.5832478 5.898964 -6.283552 3.7845087 1.2115116 -1.478692 -2.9401257 4.132187 -3.252223 -0.6721873 4.489836 -7.320963 4.12665 -14.2264595 5.780942 -5.8759046 5.48409 -4.9015503 9.249076 6.041214 7.8885612 -1.0820802 -7.1796913 6.213438 -4.5291367 3.175599 -6.2474523 -9.81921 -11.594316 -6.026959 3.369046 1.7474935 -3.8271632 2.4284983 1.9165448 -5.69152 -2.2348695 -10.002209 -0.036394976 8.269149 4.2093315 -1.2632996 6.6758866 1.4431221 -3.6062026 8.614793 -0.83990383 -3.441752 -0.3509758 2.6747584e-05 -6.708547 -6.8887553 -3.6397505 -2.382887 7.896232 10.422872 -0.48179415 6.6403375 -3.2527158 -1.8847176 -7.30805 -1.8297513 2.3856816 3.7400882 4.174835 1.1509707 4.169787 3.8941112 -2.9258173 -15.144427 10.47038 -2.1943116 8.647632 8.313049 2.531726 -5.0219994 1.5472102 7.299581 7.5276284 6.744679 2.4146767 7.139877 -8.070034 -4.7835107 -12.5091 0.21938509 0.41161257 1.4224318 6.579837	Leptomycin B is a leptomycin having a (2E,10E,12E,16Z,18E)-double bond configuration as well as an ethyl substituent at position 17. It has a role as an antifungal agent and a bacterial metabolite. It is a leptomycin and a hydroxy polyunsaturated fatty acid. It derives from a tetracosanoic acid.
11066670	1.9171674 4.6898427 -2.01369 -2.6037736 -1.1738179 -3.879159 -4.9948044 2.3343377 -0.8946372 2.9052298 6.1752977 -6.9882364 1.9090204 8.225344 2.249384 -1.8754094 6.035129 2.5875049 -10.262014 1.9298344 -2.1848285 -5.810594 -1.286883 -6.3686557 -1.8476549 1.8544636 1.7857699 10.695295 -3.2240477 -2.6996439 0.7862192 -2.7038784 1.4705026 4.574196 5.3356423 3.315479 -0.123286456 3.7853012 -0.73729736 -1.0292909 -0.06921217 -2.4328756 0.49875364 -5.2346168 -1.4870805 -1.6497998 3.4450972 -2.834713 2.0815518 4.684408 4.3707695 1.3920782 4.3230786 4.261132 -0.7549797 1.0017883 -3.6300654 -2.4674249 -0.52232283 -2.0625925 -0.8898504 -4.9775476 -1.9693719 6.275895 2.2885828 -1.0556259 2.4008965 3.143913 1.4333317 0.41908294 3.0132196 -1.8824432 -2.5099208 0.031537086 0.59690434 -3.0829103 -5.13747 9.779537 7.0810266 5.5794706 -1.8748064 -2.0346599 1.1725491 4.2792873 1.0680153 -2.2073648 -0.22467831 -2.6859598 10.637285 -6.0614667 0.48126006 0.6239216 1.8747914 -1.8343729 -1.0411918 1.9070399 0.49460664 1.3888783 -0.56895924 1.2317477 2.6700957 -5.5608635 -7.947041 -1.1244473 1.342146 4.064969 -0.6807189 -1.5197031 1.2039739 1.374279 -3.4680579 -0.47419816 -4.292648 -2.3716943 4.1591744 -2.5600107 -1.2566508 0.29925454 4.2438188 8.050991 6.556839 1.1277912 -2.7767043 -2.1844516 6.1355696 -10.380048 7.40003 5.1475744 -3.4611568 5.8556 5.8608975 -1.7912562 -7.1454053 1.5006522 10.700151 1.7746446 1.7214555 1.7609754 6.928876 7.030875 -3.987714 -1.3008153 -1.355401 4.3982167 5.7474294 -8.683247 -3.4505565 3.8615983 -6.6611595 0.8119829 2.769868 -1.9484271 -12.287491 2.939084 -2.8082056 0.32207614 5.3109393 4.21494 3.6685948 -5.3254113 -6.621043 3.748763 -1.9544901 -5.6318607 5.978602 -1.9957889 8.040345 6.4653225 -2.9525409 -0.9938729 -0.9301381 5.333946 3.4297707 0.16053398 -2.6513083 0.3510642 4.7057824 3.2765026 -3.4185357 0.21954092 2.035091 -0.11808166 -7.72837 -3.4087024 4.6320853 -1.1175531 -3.2167313 1.6950026 2.9169307 3.918674 1.4742302 6.4726524 0.3861581 0.4988446 -2.427441 1.7953123 3.4592574 -0.5526715 2.2376103 1.3977768 0.725645 -5.162028 2.047714 3.6106434 -0.5031814 -1.3439927 -0.5962954 -3.0041294 3.2776525 0.04234743 -1.6402626 3.4131918 3.2749612 -5.5582604 1.5927802 -0.71369886 0.30599034 -1.6793561 1.0605869 -2.7073376 0.7190677 -2.2272127 -4.1665063 3.1467419 -8.909131 -1.1584235 0.033500284 -3.2480536 -0.47978854 -1.2889373 3.960665 3.3304136 3.0714395 -2.6005797 -0.820394 0.06924298 2.988204 -0.77124155 -1.4943006 -4.0944595 -1.8689404 -5.6272116 -3.6504416 -0.7975163 1.9615757 0.39351445 2.2490525 0.42274326 -1.6865174 1.907746 4.296296 4.8334975 0.12992993 2.822114 -0.48545134 -2.2793832 5.9044323 -6.102484 -2.585951 -4.3319755 1.3189769 -4.877758 -4.2573113 0.21818557 -3.7704613 1.750428 2.5648172 -1.65625 4.607827 2.6300902 0.6963272 -3.1351569 0.503969 6.1324525 3.8597157 1.4916091 1.948269 2.611336 2.3444946 -2.8520765 -9.932585 -2.2612782 -4.669304 3.8511667 7.022311 -2.2859612 -0.21492723 -1.6636372 8.222041 3.730162 1.821508 1.5979121 6.914988 -1.2242873 2.187985 -5.5756884 4.1635985 -2.4553974 0.89784616 4.7884693	(R)-7-butyl-6,8-dihydroxy-3-[(3E)-pent-3-en-1-yl]-3,4-dihydroisochromen-1-one is an isochromane that is 3,4-dihydroisocoumarin with a butyl substituent at position 7, hydroxy substituents at positions 6 and 8 and a 3E-pent-3-en-1-yl group at position 3. It is isolated from an endophytic fungus, Geotrichum. It has a role as a metabolite, an antimalarial, an antifungal agent and an antitubercular agent. It is a member of isochromanes and a member of phenols. It derives from a 3,4-dihydroisocoumarin.
11629889	0.5437504 6.935619 0.12163505 -1.0144134 -1.1449854 -7.095022 -0.07774195 2.8523386 0.53590184 1.5317281 3.8590887 -4.192219 -0.68851054 1.9632084 -0.05766903 -0.13299441 0.35669282 -0.21328911 -8.294396 4.5010066 -4.5892105 -5.257277 -3.491357 -3.108282 -4.10423 1.3643476 0.6017526 2.5745015 -1.9569466 -3.5989761 -0.57156396 -0.88417417 0.21453924 3.512731 4.057901 3.6339192 -0.20451334 3.8535569 -1.4624916 1.4264331 -3.436595 1.283571 -2.0281522 -2.4055026 -4.4086914 1.5418133 1.5509347 0.90382874 -1.778561 2.3905725 4.775208 0.90179425 1.4201146 2.5444179 4.50453 -0.41162044 0.4183626 1.5034046 -2.0278342 -2.953277 0.4898546 -4.273665 4.007 5.813936 -1.8883463 1.0965065 2.3607187 0.04916373 1.1088654 1.3804001 1.2842437 3.9065635 -4.3646264 1.4154785 -1.0267626 0.04714857 -4.0158944 2.0113473 0.4582132 2.4936256 -1.9519323 -2.9284532 -0.34569013 1.2346141 0.036900043 -2.9394429 2.9868991 2.9076214 4.847649 -0.6739862 -1.0210918 -2.0634367 1.1213462 0.94782984 -0.45764604 2.7987094 3.2245834 -1.0759029 -0.16257079 0.20985976 4.008287 1.5313438 -4.1845512 -3.2425792 -0.6710242 -2.7853627 -2.0471559 1.9649618 0.76476413 2.4927092 -2.2536314 -3.2215843 -2.307831 -0.0322296 2.652361 -0.92732054 -1.7930706 1.0188558 2.2791862 2.409142 2.480878 1.6166545 -7.06383 -0.26227188 1.310179 -2.4213102 5.144288 5.8911004 -2.112134 2.3864155 2.8196318 2.4026115 -4.3905897 3.2270746 6.6469655 -0.9342552 1.5605335 -0.11529669 7.8676357 1.1543213 -1.011899 -0.2563691 -0.5582347 3.1540716 7.0060463 -6.4554768 -1.3605033 4.83545 -2.6866994 1.7366705 2.7506447 0.30738634 -6.464307 0.5492401 0.47165444 2.695489 5.6648827 4.7943325 5.3021646 -1.84479 -3.9838798 0.7051242 -3.3986206 -1.9275544 1.1772165 -2.1594558 7.9080424 0.506475 -2.807885 0.7829743 1.4873394 4.6253114 3.2314508 -1.6965779 -2.1452475 -0.19391465 8.112418 4.341283 -0.65755296 -3.1404264 -0.8563242 -1.5707271 -4.6397324 1.2014681 3.3365917 1.0378993 1.0275062 -1.031235 2.2205017 0.68511313 2.9285958 4.6866574 2.4142513 -2.4562173 0.15959269 2.5303898 2.765843 0.72851944 -2.2946599 -1.7106643 -3.3739564 0.2691274 3.6434095 2.4720938 2.4080553 0.4275747 -0.0055841357 0.6276495 2.7633064 3.0908983 2.8948615 -0.5134064 -0.7344703 0.4416651 0.51767695 1.7514725 -2.7733948 1.5003345 5.847946 -1.1537023 -2.7065885 0.02731843 -0.7765584 3.4146192 -4.4117026 -2.0619287 -2.83405 2.589682 -2.3212972 1.5893999 1.0184938 3.1105561 -2.3761141 0.57884556 0.35830486 -2.3643985 2.6958547 -1.0528768 -3.0642076 -2.211313 -0.02962552 0.2863989 0.3504886 -1.1159651 4.851186 -0.971061 -2.7331557 -1.5676107 -0.016092833 0.62138885 3.308264 1.3566456 -0.56434906 2.2354853 -0.36420733 0.058267657 1.0611019 -4.063662 -0.76983815 1.9039123 0.5470561 -2.6610324 -0.033292055 -0.9235287 1.1750501 -0.39638308 3.2423186 -1.2341604 2.3603797 -4.008261 1.0323251 1.3093305 0.08989988 -1.9694829 5.695677 5.346296 -1.7253633 -5.4192624 -0.07409629 0.34931475 0.74468565 -1.1296982 -1.0056605 0.48406237 4.317595 -2.8000634 0.29752174 -0.057709977 3.0025449 0.17033707 3.4731252 -3.4442523 4.0320706 -4.209567 -0.6290252 -3.4779134 -3.0677395 1.0642511 3.9862657 2.9169042	4-phospho-D-threonic acid is a 4-phosphothreonic acid derived from D-threonic acid. It derives from a D-threonic acid. It is a conjugate acid of a 4-O-phosphonato-D-threonate(3-). It is an enantiomer of a 4-phospho-L-threonic acid.
91825640	-0.058641277 2.2883265 0.51708883 -4.738439 1.4257764 -6.8045273 -1.2011597 2.7514267 -3.1189086 1.9690714 3.9454222 -6.0065255 0.6222986 1.2596153 -0.8693606 -4.115483 -0.9129253 1.0403339 -9.497529 2.2337651 -3.6676688 -5.95931 -0.5915402 -5.98476 -2.6980882 4.3312964 0.6853898 7.544413 -2.9737778 -7.568326 -1.6862936 -5.8001337 -0.74090886 4.186514 3.9099197 5.129929 -2.469195 10.5068655 1.1590133 7.862127 -4.2214727 -2.4969518 -1.5481526 -1.582979 -9.449905 1.2038506 1.0979389 0.5130465 -0.9260408 2.7920463 5.939447 0.80214906 5.274932 2.2079153 5.6724305 -2.8935487 2.271099 -0.73172194 -1.2511554 -2.9615238 0.64620745 -6.614056 2.8154886 5.9558616 -1.1012346 2.3400004 2.3324132 0.13893986 3.952351 -2.9165428 1.04358 3.816446 -5.377866 2.9882128 -1.8535814 -0.24083921 -5.455178 1.8483558 1.1336343 4.7350497 -3.6524515 -2.8946736 -2.0679138 3.9754689 2.531557 -1.8672705 1.3415139 4.2392125 5.362309 -1.2708416 -2.0541852 2.8828075 3.3869882 1.2472228 -1.7969089 1.6710926 3.19651 -0.21742307 1.1048684 1.5778162 3.0295372 0.13372773 -2.526565 -2.6164114 -8.109373 1.0051739 -1.7045342 -3.634513 2.6045249 6.946962 -4.7737947 0.18808538 -7.678467 -0.8565558 2.088288 3.8783493 1.1568543 3.3821654 2.090643 4.192953 6.9242997 -0.736816 -3.5546947 -1.0528754 1.0057642 -12.024026 8.189404 10.224264 -0.39032322 4.404355 6.7245765 -3.6094 -4.3247557 2.2982123 4.3528824 1.0639367 1.4500864 0.8189763 12.490724 1.089685 -4.549674 1.0646949 0.1533057 4.144823 9.347238 -10.054048 -0.85730535 6.059566 -4.6855726 1.0903703 2.4935153 -0.6225164 -10.06159 1.022127 -2.3240688 3.3176303 4.6304607 6.3900576 10.965266 -1.414889 -8.410531 4.684553 -2.8327434 -6.3438663 3.6404436 -4.1140156 4.9639473 7.2964606 -2.9519827 5.250726 4.2396636 6.7584133 1.2817497 4.2442746 -0.07127133 0.0009846538 12.296223 4.35901 -6.587233 -8.313696 4.2659984 -0.26603365 -5.2992344 -2.0797677 5.2096343 2.320297 -7.5716963 3.294487 1.9250705 5.80071 8.339618 10.693357 0.5758232 -2.3837674 -1.8194565 -0.028535336 2.764613 5.7760835 2.7303455 -0.38823467 -6.31519 -0.86189646 2.203106 2.6816425 1.9203041 -1.9106534 2.623357 0.52372175 3.5248485 3.170704 -2.2110221 0.3467118 0.7847426 -3.9450402 1.1265945 0.15364325 -5.0034423 -0.978408 7.080183 -0.76968753 -1.2181654 5.584309 -4.9216595 3.5929708 -10.393173 -0.62533516 -2.864821 3.0178242 -3.4027867 2.731584 4.55576 3.3611875 -4.987198 -5.6458077 4.0034137 1.8557109 8.104088 -0.8066268 -4.666717 -0.090681866 -0.0334459 1.0482419 0.83148825 -1.656602 2.640951 -1.7987983 -0.22405612 1.0868884 -3.0098 1.7239069 4.7559805 3.3589277 -1.9067748 0.78005725 0.046743587 -0.4639416 6.1521235 -2.7439373 -2.275165 -3.7302878 3.640184 -6.2375007 0.64974976 -3.2219331 4.443653 2.2549672 1.2016593 -3.7683399 5.0801306 -2.893973 -4.6184144 0.16870159 6.1188035 6.1898527 3.7805154 4.877866 -1.5007186 -2.8286796 -0.21445718 -4.9596205 -4.239091 0.071602196 -0.7312268 -0.7856683 4.2932568 1.8597018 3.319152 -2.4250143 3.1674464 -0.5557153 9.779843 2.3817267 4.943846 -3.3090618 1.7474146 -8.2684555 -0.2484194 2.8592956 5.6177707 4.642335	O-pimelyl-L-carnitine is an O-acyl-L-carnitine that is L-carnitine having a pimelyl group as the acyl substituent. It is an O-acyl-L-carnitine and an O-pimelylcarnitine.
152915	2.2140484 3.6014524 0.83154726 -7.4484477 2.0603528 -5.686917 -1.6233954 6.9769564 -5.986124 3.2377715 4.9398985 -10.480805 1.1911169 -3.979257 -2.5428433 -4.0462346 -2.8447106 5.5555 -9.951826 -0.53923637 -6.6902385 -5.075842 0.30516052 -15.05964 -2.6022975 8.801203 0.9245586 7.965472 -6.521316 -5.2171226 1.2403693 -5.2253113 -0.21155874 6.5264215 6.4176745 6.9634185 -6.2623057 15.033809 -2.8905349 9.145705 -3.1366282 -9.836064 -0.64781284 -1.8819023 -10.762985 -0.15888675 -3.3748376 3.6953254 -1.0042608 7.6486726 7.3125625 4.57434 5.4920745 6.4309516 5.431877 -7.4805994 1.979329 -1.0965197 1.6375654 -3.1166897 -2.693823 -12.312401 1.8209928 13.831193 6.5784507 1.1892176 -0.71937466 -1.332212 2.5037575 -1.9066076 0.016716957 -2.2707174 -4.530858 6.678087 -2.3916051 0.07675649 -0.38404012 5.718148 1.1680034 1.4529039 -8.167361 -2.4187303 0.9299265 7.4702053 2.6941652 -1.7233042 3.5372055 3.6264367 13.099085 -5.522482 3.2071342 6.7429676 5.6304007 -1.0483932 1.3778094 -0.6661015 0.93679154 -0.7629096 4.521184 8.788029 6.1355906 5.6496863 -5.761973 -1.5876545 -8.906723 5.7442074 0.7143574 3.5359414 3.631652 9.471704 -4.9921784 6.216935 -8.007797 -1.3756026 1.3495364 -2.0058696 -0.9320181 4.7526636 6.9068546 10.912547 11.830835 5.2264223 -8.82385 -1.1934679 3.3089354 -14.211134 7.2307673 11.695795 1.002563 5.104954 12.825753 -6.9927125 -4.6084275 4.389282 7.6248975 -2.6739597 4.9143844 3.1816401 15.113108 -2.1409328 -7.9182777 1.8221155 0.52157664 5.907199 12.517863 -16.473207 -6.1690755 11.087013 -7.9087863 2.0245013 3.4050424 -0.7943586 -7.224849 3.6194224 -5.4699845 4.394615 7.594744 11.024317 14.807689 0.40298274 -10.014447 2.5132782 -6.0531754 -8.11258 7.721875 1.4954916 7.247401 9.883508 -4.6274686 7.4020157 3.706359 10.217472 -1.374615 0.70005184 -3.0131853 -1.0963188 15.506517 6.304617 -14.677063 -15.550846 1.8994185 0.67001384 -6.285444 1.984678 8.540114 5.5639877 -2.7044425 0.21907863 6.761594 10.342816 3.1899405 13.741742 -3.3963206 -1.4022487 -0.94593835 1.9254407 0.46852303 7.7394032 5.6739397 1.0487849 -8.024353 -0.6313031 3.606441 3.5456254 1.6804967 -9.260072 1.1994691 0.49769065 0.77187884 1.1589499 -3.5499425 -1.1659615 5.744808 -9.549805 0.9782057 -1.2688305 -9.33515 -2.090608 9.7254715 -4.741936 -4.3450184 6.4143066 -5.673546 5.340188 -20.071308 2.1459577 -6.0829644 0.9464148 -7.710204 9.207889 -0.35276967 2.6558924 -6.531749 -4.3113904 0.750067 0.05117914 11.38909 0.8324662 -4.719253 1.4927521 -1.731989 -3.74571 3.7581995 -2.043809 4.053906 3.4449315 2.7628474 -3.637283 -5.1707973 7.5639324 6.7300186 -1.0037282 -2.018457 3.7067862 0.49105456 -3.2732785 6.302977 -8.624804 -7.2435384 -3.8456306 1.1166009 -6.4664106 -0.77234715 -4.968957 5.4249015 -0.09721473 1.7192461 -7.9381776 8.635514 -3.8608012 -5.337514 -4.56587 0.73957026 3.1351082 1.1530824 11.321208 -5.270527 -4.965361 7.5071797 -5.1966867 -6.4506016 -1.8278154 -2.925091 -2.4685266 9.899181 3.7630458 1.6368961 -0.112783805 7.00757 6.396729 9.324576 1.7942698 6.5405545 -0.7182375 2.7193706 -8.760563 6.4076004 -1.2986951 5.6833205 5.747817	2-hydroxytricosanoic acid is a 2-hydroxy fatty acid that is tricosanoic acid substituted by a hydroxy group at position 2. It has a role as a marine metabolite and an animal metabolite. It derives from a tricosanoic acid. It is a conjugate acid of a 2-hydroxytricosanoate.
122706103	-0.7389203 6.221082 -0.63141876 -5.011244 -4.2119913 -5.333927 -1.9974346 -0.6068278 -1.9206903 2.7517953 5.71863 -7.06653 -0.2732092 4.7763186 0.58861023 -1.162335 4.98127 -0.711673 -11.261117 5.771336 -2.4496439 -5.7496815 -3.5544932 -3.5734868 -3.974025 -0.11991024 0.10103138 5.474009 -2.727962 -4.809825 0.69079274 -2.8754547 1.5581697 6.0116987 3.9651337 4.717527 -2.9822226 6.3958774 0.3959206 3.2399578 -4.2148795 1.191463 0.06503622 -3.3408828 -3.0965548 -0.4600503 2.3311605 -0.7064774 -2.9358053 4.867156 4.9932766 -1.0803417 1.4044442 3.9948425 2.7343802 3.925554 -0.90101993 3.2828045 -2.2532313 -3.0450697 1.6557626 -4.786801 0.7054155 7.4489026 -3.2248812 0.14196289 3.836336 3.7111564 -0.8292173 0.8581499 1.1597188 3.0524585 -4.9163404 -0.18839715 -0.22230503 -1.4503947 -3.0801816 6.3315673 3.34842 5.6507916 -4.522007 -4.9217687 -2.6639779 5.8862677 2.910957 -4.4049683 -0.18514541 1.0970755 9.321697 -2.1278424 0.018828496 -0.5584233 -1.734611 1.6155252 -0.9524696 4.5524583 1.0608912 0.022011757 -2.567207 1.0237448 3.4245899 -3.7449722 -7.474899 -3.5683615 2.0026758 0.1672953 -1.7577537 -0.9440338 -1.0157661 4.8357534 -4.430074 -0.06807327 -1.8339351 -1.4346902 5.043026 -2.4399931 -0.70855904 0.7109147 1.1970475 4.9105916 1.6941776 1.2895123 -5.887357 -1.0826086 3.8757694 -5.9043846 6.604812 6.1039567 -2.5370183 3.543131 3.1049125 0.29829797 -7.44614 2.8845685 8.842773 1.688622 1.1398946 0.44203562 12.1891575 3.6231833 -4.3924537 -0.3542012 -0.68587244 3.3627162 7.071993 -8.144595 -6.4068832 5.4315286 -4.0409293 1.2688395 2.3463938 -0.5427979 -8.628932 2.391913 -0.53834647 2.4687576 8.022753 4.383258 5.219758 -2.9149642 -7.0070987 0.1723844 -4.6318593 -2.4507718 1.6390071 -4.2660375 11.935929 4.0178294 -3.9450014 -0.31874624 0.4825265 4.2018366 4.0123796 -1.8116064 -1.2043444 -0.99815613 8.736809 6.5661106 -5.4411387 -2.819968 0.34245908 -2.580795 -7.0553555 1.3513986 4.871109 0.92020357 -4.0378637 3.0571089 1.9134489 2.0606732 6.593134 5.4086623 2.5321085 -3.4099705 -1.9606569 1.6567583 5.836358 -0.08416918 2.3993542 -0.58655477 -1.2265958 -1.9622235 3.0744104 6.334002 1.8496702 -0.82547325 2.1639495 0.14495325 3.993795 5.196344 0.45545304 3.2139246 0.35715997 -3.6762023 5.0280323 0.38438013 -3.7338517 1.0207678 4.5529523 1.499356 0.7786903 -1.8449141 -2.4700131 3.668971 -6.870566 -1.7122483 0.77824086 0.85141855 -1.3654922 0.764415 1.4747616 2.1946712 -2.1866877 -1.9827042 0.45954555 1.6550114 0.8631404 0.8129325 -3.922191 -2.6863494 0.49609584 -3.5075662 -3.6318505 0.2232704 1.2316308 -4.0311866 0.23419665 -0.06274241 -2.541584 0.6630378 4.5802164 2.2000277 0.5287467 2.7724197 -0.5920101 -1.1588154 4.2295256 -3.9381397 1.158053 -1.1928543 -2.1004083 -6.5544353 -2.0814545 1.0161932 -1.8695034 -0.8858198 3.253192 0.6580601 3.247855 -2.8949168 -0.121456474 0.6137783 0.87677884 6.936322 6.3861427 1.1193501 -0.35394734 1.3325768 -0.8478325 -2.0859382 -8.324557 -2.824592 -2.5937054 1.9493436 6.473601 -4.1483064 -0.77923447 1.2747177 6.2731934 0.7316636 5.805134 -4.424165 9.178939 -2.7576594 -0.46499574 -7.124571 0.1447549 -1.2152742 5.9954796 5.1051087	Shinorine is a mycosporine-like amino acid that is the ketimine resulting from the formal condensation of the amino group of L-serine with the keto group of (5S)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one and in which the hydrogen at position 3 of the cyclohexenone moiety has been replaced by the amino group of glycine. It is an active ingredient found in environmentally friendly sunscreen creams. It has a role as an ultraviolet filter and an antioxidant. It is a mycosporine-like amino acid, a ketimine and a dicarboxylic acid.
4837	1.6832868 1.5105299 -1.1278054 0.52975863 -2.0028386 1.6650085 -1.0895052 -0.45901614 -1.7564917 -0.1785073 0.6003057 -0.70907664 -0.27326658 1.281053 -1.7226076 2.6854153 2.709867 1.0771016 -0.055081934 1.6208252 -3.0023186 1.076048 -0.31147987 -2.3301258 -1.111227 0.55270654 -0.47177383 1.5141268 -0.991677 1.8997406 0.30083203 1.92609 2.6032715 1.6217346 0.96217495 -0.3095298 -0.6255057 -1.1926173 -0.08475505 -0.69613165 -1.1486742 0.01575622 0.26744545 -0.4050458 1.0669124 0.764481 0.34164113 -1.059682 0.21853481 -0.40043378 -0.39991295 -0.5464845 0.21992484 -0.027006917 -0.72316676 1.2689724 0.9328047 0.7551977 -2.8345473 -0.020675872 0.62579906 0.6351346 0.14222476 1.7331536 0.041641995 -0.030915257 -1.0236583 2.148807 0.46972898 -2.2927773 -0.41851953 3.1670353 -1.030058 -3.0529406 1.7831314 -1.6118209 0.2722404 2.731308 3.3747528 0.5986391 -0.2811711 -2.2020788 0.0027669072 2.0571096 2.3095021 -1.703062 1.0958006 -0.8550277 4.764816 -2.3095665 0.43268466 -0.7977425 -1.4063658 1.03274 -2.2682412 3.0008097 -2.3028204 -1.3161125 -1.1605657 0.24650183 1.067552 -3.514134 -2.627482 -1.9380155 3.2324617 -0.21387205 -1.0413897 -0.9329609 -1.421291 3.0677137 -0.657297 -0.8566295 0.25318044 0.2518527 2.92706 -3.4274344 -0.86142015 -0.076962404 1.68508 1.4363991 -0.87380975 -0.06539017 -3.7085848 -1.707716 3.516612 -3.217097 4.1056404 0.7888733 1.0611256 2.9791574 0.93585485 0.22701469 -4.567219 2.719219 3.806658 0.77795887 2.4296386 -0.053005613 0.67226577 2.3513405 -0.7656973 -1.5447876 1.561164 3.7333515 0.3725629 -0.041800767 -0.99090606 2.6016905 -0.5955482 1.1147971 -1.7706523 0.5672736 -1.6669085 -1.6161522 -0.42839968 -2.0236824 2.4132102 0.31295612 1.1994642 -1.8126858 -0.8246703 -0.6742258 -5.2910957 -0.4204527 -1.2036208 -1.9268277 2.2231495 0.56244344 0.7226856 -1.1616297 -2.515774 -0.36694992 1.2991982 -1.8927417 1.17171 -0.10865472 -1.6710247 2.272637 0.18329737 1.791757 0.44047782 0.8272915 -0.59209716 0.68129367 3.7133253 -1.5307589 0.7699031 -0.121274754 -0.19161677 -0.08059681 3.3143973 1.7075932 2.169913 -2.1980553 -2.6407387 0.061245993 0.39259532 -0.80145043 -1.0123179 -0.26199824 1.8071854 -0.61767626 1.7241849 0.58374894 0.7554428 2.795167 0.16343997 -0.1102819 -1.5929521 2.4096706 1.3545706 0.82323194 0.2808428 1.0285743 4.0292974 0.01756347 1.306102 -3.0143592 -2.488088 0.66360575 3.0661464 -1.4641799 -2.0586274 -2.666002 -0.87042534 -1.8041223 1.0329585 -1.8413415 -0.68912613 -0.26085982 -2.8519137 -0.18164329 1.6812121 -1.0727205 0.25914806 1.2931457 -0.036894813 1.7228401 1.015156 -0.48845896 1.289037 -3.9507647 -2.4817553 1.3996277 -2.581504 -0.64280844 2.3433197 1.8368113 -1.1513395 1.4627924 1.6888944 1.367717 1.7113439 0.036820643 -2.6947763 1.9356532 2.9890742 -4.2721643 1.2195408 -1.6199671 -4.497796 0.34505767 -2.1395862 1.6080623 -4.8978558 -1.5041127 -0.9195562 -0.39134666 2.3847477 1.5260661 -0.3472114 0.61744225 -1.2527839 0.4499696 2.3441572 -3.0010474 -1.5621206 -1.183393 -2.1433208 -1.154594 -3.39692 -1.8600852 -2.982541 0.78846544 0.31370118 -2.8782268 -1.1275941 -0.548825 1.4298021 -0.76423424 0.13405132 -2.2315679 3.2773936 -0.19131088 0.09208584 -2.0422456 0.43743715 -1.2526988 -0.37249148 0.035090715	Piperazine is an azacycloalkane that consists of a six-membered ring containing two nitrogen atoms at opposite positions. It has a role as an anthelminthic drug. It is a saturated organic heteromonocyclic parent, an azacycloalkane and a member of piperazines. It is a conjugate base of a piperazinium(2+).
68368	-1.2298695 6.0301466 1.382868 -1.7716715 2.9424334 -10.531592 -5.3922014 3.7316918 5.3743653 3.6448843 2.9008431 -7.2941694 -3.2026381 8.347831 4.16891 -1.3777882 1.732865 -1.819717 -14.040315 5.241733 -5.6762047 -4.445083 -7.6805997 -3.7139354 -5.0042133 0.74655753 -1.6191404 4.500251 0.29867154 -5.2436876 2.6091528 0.8697015 2.9016087 2.6466641 7.789799 -0.5857312 1.095628 4.7105865 3.0030828 -2.2895298 -5.908331 0.9810113 -0.63085055 0.21465719 -3.4135196 -0.43881088 2.3096404 1.3197862 0.2534455 6.5713887 4.8080044 -1.9953405 5.087285 2.207173 4.891085 -0.7411045 -2.1298156 -0.1829223 -3.6135998 -2.774322 0.33768672 -3.919751 2.2601907 2.207081 -3.3616972 -1.2676558 0.433075 1.4239087 -0.13142109 -0.52710307 -0.96375394 1.9075482 -4.065889 0.7031358 -1.6865978 0.39014107 -6.672236 5.8705153 1.4595186 2.529024 -1.0294958 -3.0034773 1.4070076 3.1251123 0.03062538 0.4346902 6.601883 0.8702862 4.5777326 -4.749313 -2.0025609 -3.2914438 0.8219345 -0.8901283 -0.702693 -1.4088839 2.386004 2.1865735 -1.7918854 -1.6868985 0.533546 -0.019514188 -6.1377068 -0.17416793 5.130565 -0.11836389 1.8395636 0.5110545 0.49250343 4.6698294 -3.7769513 0.4082787 -0.30163655 -3.5444918 8.406958 -4.416047 -0.00088945776 2.7313545 7.7747006 5.616113 6.677693 -1.1082817 -10.312618 -0.7166008 6.1919265 -7.664689 11.211886 4.483654 -1.8638088 4.6033316 1.0403491 2.3796015 -7.2511544 7.0589595 12.591057 2.8490143 2.3893707 -3.3293152 8.5255375 8.090916 -0.9537318 -0.7452935 4.2712116 4.658456 10.505387 -5.1895185 -3.4070022 8.511445 -9.7945385 1.4209172 7.3195586 0.24354371 -10.063431 0.77786094 -1.6067438 1.1040717 8.420811 5.3179135 8.469188 -4.800784 -4.0138316 -0.32357004 -7.56592 -2.728098 2.0185013 -5.6158996 15.295397 2.8582733 -2.5056386 -0.9176313 1.767918 -0.9346982 7.364172 -4.112528 1.8401155 -1.3554311 3.2619965 0.47834086 1.1315557 1.7409631 -1.6256983 -0.017732993 -1.9555826 -2.7536488 6.1267505 -3.4630225 -1.0706517 -2.1960478 -1.4144092 -2.9510076 9.812873 -0.10122068 -1.0922558 0.17024274 -2.2196548 1.8142567 -2.1772387 -3.0382595 0.187003 -0.911629 3.7573824 -3.3067558 3.0528147 5.689583 1.0598618 2.4280348 0.455429 -2.843118 4.451832 5.3353105 2.3890038 2.7946804 -0.25397518 4.945468 -0.4371424 6.556166 1.3419099 3.6333342 0.31205705 -3.2495456 0.32298806 -10.124291 -3.4006734 0.859448 -4.135694 -4.3836446 -1.1794128 -3.0388029 3.4979398 -2.8704777 -1.9272541 3.4699564 1.2098696 -0.14321932 -0.8655898 1.8840044 4.7830453 1.2100143 -2.210988 -1.872769 -0.33795553 -5.0327063 -4.222154 -0.63799065 4.404992 1.166233 2.323204 -2.3766503 -2.531642 -2.3518636 3.8734853 3.9751139 2.185246 -0.030569449 0.79310226 4.755552 -0.14881806 -9.580768 -3.9074488 -1.737357 -4.1240573 -2.2820158 -0.050379395 3.0560336 -1.4632378 -2.5034227 0.44931442 1.781157 2.0047045 1.4137214 0.8458157 2.0826948 2.6399474 1.6073511 10.971007 1.915747 2.8041904 -2.4274623 0.34010264 2.4751554 1.4035215 -3.6512926 -0.04640819 0.7283896 4.2501 -5.885852 -1.8481804 -4.5708485 3.2906013 -1.5903343 3.2256236 0.2596993 7.4203997 -2.478595 1.597656 -5.410364 -0.7270686 0.44343987 1.2584859 1.8328961	Nebularine is a purine ribonucleoside that is 9H-purine attached to a beta-D-ribofuranosyl residue at position 9 via a glycosidic (N-glycosyl) linkage. It has a role as a fungal metabolite. It is a purine ribonucleoside and a purines D-ribonucleoside. It derives from a beta-D-ribose.
10391774	5.8703485 6.4342127 -1.7508798 -3.515124 -8.724614 -6.6775875 -5.553282 -1.8675053 6.2155113 10.086563 9.989557 -9.576916 -3.0615528 16.931475 3.5584056 0.45272365 15.114365 -4.506639 -15.12141 6.1566415 -5.734703 -17.31784 -10.440339 0.48047414 -11.67649 2.282891 -0.64869297 19.854156 -0.892685 -10.100001 2.7083285 0.32912 -3.2419047 8.338299 15.759912 0.29996356 -2.9670577 7.027157 -8.577696 -0.37761426 -7.225325 6.2403545 15.980569 -6.7011423 -5.3586245 -4.0062494 1.6505197 0.65845984 -1.0164359 6.6700087 8.256849 -9.933781 6.309554 1.0727167 4.038231 9.655804 -0.9106785 9.194723 -3.0546238 -1.7464342 9.660364 -8.909144 -3.46764 18.895187 -6.883764 -5.002616 5.6653314 7.085012 2.1634705 -6.1566772 -8.346634 3.2652001 -13.3592615 -2.4685562 6.396057 -5.0823135 -3.7930937 14.896198 5.7915154 8.527284 -3.904904 -2.5244288 -1.0371981 10.479123 2.1179028 -7.1104608 5.163435 -6.0719876 16.696032 -6.0402093 3.2520213 -1.9158521 -4.3830566 2.1210575 -3.118842 8.573006 2.41398 6.521696 -7.6125164 -5.994619 1.3685536 -13.499109 -8.898583 1.2666724 7.5787125 7.3115396 -7.774136 -13.024564 -5.198285 12.101316 -11.071116 4.135692 2.0063088 -3.2246664 11.68684 -6.585475 0.0694364 -1.330628 8.096063 11.531041 5.051784 4.305936 -6.7615204 -2.7148237 11.979564 -17.8612 14.624645 4.879005 -4.6108985 11.960571 4.4337335 1.9180479 -14.605077 4.372091 14.738588 6.4931417 5.539213 4.453172 14.6117735 12.794534 -8.942688 0.07257465 -1.2262609 4.5629754 5.010565 -10.760311 -10.652164 6.8637137 -6.2591996 -1.4399849 -5.13138 -3.2630165 -13.932609 3.6325598 5.8321614 -2.5305967 8.244091 7.1565633 12.113592 -6.7863173 -7.919446 2.7842052 -8.600485 -5.8701477 -14.214367 0.54449815 14.4850025 5.507724 -11.680816 -4.50322 4.6368413 10.224471 0.12961686 3.280358 -4.6623197 -5.5325317 1.1314195 12.862651 -3.779793 1.7449448 -5.222248 5.5531163 -10.684341 -0.64199793 6.3252907 -1.0791726 -7.756793 4.653786 2.948171 2.1035154 9.999379 8.0445595 5.719644 -7.6433225 7.5128117 1.7691164 10.8831835 -0.35914946 1.6718848 5.1596317 2.977353 1.5523423 7.596058 13.6516485 5.0746737 6.2815657 9.852371 -2.456791 4.804613 7.931503 2.6811466 -2.347489 -9.775078 -8.964096 2.2327652 3.3433514 1.5360389 -1.8526728 1.7657485 2.8614612 4.75292 -8.030479 -7.1212277 1.6143407 -2.4087896 -12.5729065 -4.1736445 4.555707 3.282595 6.168959 2.8066545 2.9157624 3.935199 -5.4845796 2.9759283 4.1362762 7.0933194 -1.1736169 -4.045643 -12.963012 -7.2371387 2.6153824 -6.49797 4.120956 -5.9003043 -3.3029978 -1.3546457 6.9784927 -3.9747467 -8.9259405 3.5072684 2.2316544 -5.738666 -0.20683001 0.4947248 10.134715 5.0943036 -5.017343 2.8184013 2.2294886 -9.891499 0.7128128 -7.741335 2.5637019 -4.675457 -5.4471602 3.4275792 -1.0245599 5.7670946 -4.7099037 2.458439 -2.6008086 -3.2304263 13.2078495 9.978209 -0.30462295 -0.57388514 2.2998786 -2.5013905 -7.3030763 -13.868549 -4.2367496 -1.5564927 2.5928164 1.5693144 -9.562157 -13.068619 0.30793023 12.011167 4.6634355 6.904888 -3.1923578 20.717388 3.8889837 -7.290237 -19.424555 1.0334173 -3.8861265 3.2662761 8.688942	Rubiarbonone A is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, an acetate ester, a diol and a pentacyclic triterpenoid.
637563	-0.4717638 2.786893 -0.60417795 -1.5189452 0.0028498955 -3.9458463 -4.6919184 -0.07413852 -3.3439715 1.7737404 6.270873 -4.0804462 2.6496568 5.452648 2.4615119 -1.0581276 1.0268255 0.61546755 -5.173624 3.2309573 -1.5525409 -0.61043125 0.7189582 -3.9725254 -1.3821787 -1.4308596 0.6180377 5.413783 -1.7486252 -1.6056787 0.41383696 -0.77026296 1.1182885 1.5930052 1.9883106 2.180243 1.5731705 0.7162171 0.82701 -0.5616055 0.26690528 1.6578896 0.008736849 -2.6082208 0.6311695 -2.802351 3.2699926 -2.8316472 0.34355354 0.2380215 4.177216 0.020276368 0.79247576 1.0826025 -1.4692059 -0.4891348 -2.499198 -2.034241 -1.1521009 -0.6467766 -1.2640419 0.32829562 -2.082787 2.0639212 0.42414176 0.5103284 0.083276175 -0.4380254 0.83780473 -0.4557969 0.9900845 0.59912556 -1.060265 0.9459191 -0.9450443 -1.37711 -4.6040297 4.7951646 3.1729147 3.82313 0.84024006 -1.4485948 0.3781491 0.42509493 -0.3013118 -1.404872 -1.8577573 -2.6768186 5.199277 -2.0130155 -0.9185026 -2.8161123 1.9262155 0.39871806 0.36448687 -0.278923 0.8358565 -0.22413702 -2.6757846 0.122721344 0.20111313 -2.7122278 -2.4918878 -1.0673498 1.0115821 2.4602933 0.38070333 -4.1427913 1.1860315 1.0883027 -1.0062677 -2.2509315 -3.8584409 -2.6480286 2.4027984 -1.0238605 0.95501566 1.8033327 0.5492168 1.9770162 1.2740072 -0.97320616 0.023295961 -0.36056277 4.128336 -5.1112223 2.8959494 2.5671175 -1.0834165 0.91945 2.0123148 -0.30166224 -3.7477646 0.3614057 2.3944647 1.3794296 -0.883086 -2.0138314 0.78221625 3.0323431 -0.39224583 1.197389 -0.45668346 1.084089 4.9542193 -4.9757543 -1.0401365 1.1695358 -2.1732812 0.46741194 2.7314095 -2.295031 -5.7730985 2.1965525 -0.174467 0.16019903 -0.09774433 0.42460835 2.0863626 -4.0210295 -1.8114458 0.9245985 -0.05826196 -1.2437589 4.986041 -0.5051267 3.9636862 4.0134306 -2.0246332 -1.3460708 0.41867477 2.0490713 2.0130281 0.45110562 0.51817816 -1.1497352 2.8147233 -0.15469845 -2.2639856 0.17331327 3.1099794 0.14072773 -3.9085438 -2.3974147 1.6612716 -0.7626678 -4.6951 0.02877634 -0.9276231 0.11800234 2.6105406 -0.20576686 1.1024213 -1.2596196 -0.65430534 0.4222808 3.5722077 -1.1561623 1.1469005 0.9364567 1.5447845 -2.8897262 0.5963059 1.0363368 0.7885499 0.087476976 -0.22253352 -2.005699 3.7102337 0.53097856 -1.2842057 2.6880965 2.2888603 -0.7704573 2.4841456 0.64743435 -0.21614107 0.41075552 -0.113197684 -1.7169882 1.6797497 -2.9652185 -3.76453 -0.606592 -3.3273778 1.0098386 2.46879 -1.0101188 0.21158561 -0.66015995 1.7268994 5.237788 1.4884973 -2.146597 -0.88167405 -0.8870659 -2.439 -0.79382753 -0.9823532 -1.5559821 -0.9864731 -1.5747863 0.08889498 -0.77960634 -0.721272 -0.035634726 0.47167954 -0.06483614 -2.4601665 1.5800544 -0.38264123 2.8896394 1.784569 -0.6209243 -1.469531 -0.6458628 1.7550985 -1.6062638 -0.6003224 -2.825198 -0.70310444 -2.2038167 -4.1140833 0.2609481 -3.3659441 0.39496553 0.1688934 0.5221945 0.55169153 1.9629601 0.5696659 -2.696465 0.38719344 2.8779469 2.4660602 -1.4369414 2.452122 4.105096 1.5168295 -0.59380186 -5.1993117 -1.8101624 -3.5350235 4.514152 1.7835753 -0.46148556 2.4326727 -0.094561175 2.184931 1.44908 0.38992998 1.7397276 2.7038584 -0.8070655 1.336013 -1.2700826 0.2491104 0.55245435 0.25102413 3.0618927	Anethole is a monomethoxybenzene that is methoxybenzene substituted by a prop-1-en-1-yl group at position 4. It has a role as a plant metabolite.
27200	-3.0567698 5.0487037 -0.19893035 -4.039797 0.036219716 -8.996096 -5.7291675 1.003192 -4.193246 0.30771527 8.008482 -5.397167 -1.3221992 1.428891 0.60947144 -1.5766016 -1.4771671 -0.035003 -10.266771 4.7573533 -8.967575 -3.3014371 -0.6145563 -5.2013607 -1.5129364 -0.0055329204 0.3918165 4.6366534 -2.7492843 -3.964423 -0.78728044 -4.6260753 1.1778256 6.444053 0.8848293 6.351399 0.6691785 3.6544964 -0.5275853 2.59504 -3.0293856 -1.6183846 1.094857 -1.5379214 -4.9172997 -1.8354734 5.462537 -2.1171074 -3.394584 5.4353933 5.2858343 3.422813 4.21882 2.1522012 1.160259 2.3697684 -1.2915502 0.5534379 -4.158736 -2.2813568 0.17312634 -1.2702633 4.146175 3.18222 -4.2432194 2.6372693 4.0485463 1.2243797 -0.045870826 2.293509 0.7426803 4.489555 -1.1720299 -0.22052625 -3.6608393 -1.548783 -3.4346519 4.2989745 6.085502 8.333986 -0.92301285 -3.5437374 -0.09247979 2.7345529 0.98673207 -4.4732075 0.81338984 4.07885 9.142783 0.8211721 -0.84358597 -5.2410874 -2.9962883 3.0093586 -1.344753 4.7206016 1.4033203 -0.25325212 -5.637081 2.7430637 0.4361521 0.13296096 -6.211862 -2.4823527 2.1135166 -1.4222444 -2.976149 0.46058953 -0.17267656 4.011754 -6.6381273 -5.739928 -2.3436248 -3.1012845 3.8928034 -1.5856017 0.8358735 4.042937 -0.573301 5.432426 2.3890007 -1.470019 -6.402352 -3.45629 5.2650714 -4.7495723 7.628212 6.3450594 -0.028656555 2.117264 6.0335984 -0.10149035 -6.514915 6.3593106 5.435371 0.06763906 -0.55830735 -3.9325228 5.560735 0.16655262 -2.2368028 -1.569 2.540253 2.8031688 10.4636545 -7.429852 -2.9560752 6.1096196 -4.315693 -1.0321271 5.40157 -3.4878771 -3.9165637 0.74786085 0.55897546 0.109517165 5.335113 0.81201905 1.7785202 -3.187955 -2.493223 -1.5399057 -5.0103264 -2.3538005 3.0112066 -3.9313345 11.339153 1.9360187 -5.2111216 -0.98718405 -0.11786398 2.31705 4.787541 -2.139802 0.75599676 -2.8404255 9.018792 4.12506 -6.633589 -5.8193703 4.24074 1.9912282 -4.966862 1.3959934 3.7331142 3.2877913 -3.6421163 2.8170938 2.7855644 2.024086 7.8113956 3.6288385 1.2156755 -1.7348557 -2.2947435 -1.9540453 4.9052353 0.18510431 -0.7679562 -1.3004082 -0.6780359 -7.0896688 4.018548 4.787533 2.9571853 1.6917113 0.42210004 0.106751144 4.9522157 3.3874238 -1.5924724 2.787508 0.9976514 1.3307782 2.8082662 3.4854224 -4.116595 0.77610445 -0.8253171 -0.9784769 1.6073145 -3.6531975 -5.13926 0.5746581 -6.2024903 -1.529089 1.7039449 -0.55435294 -0.20532328 2.670098 2.3401887 7.925769 -0.8448746 -0.755384 1.6034979 0.3191117 1.735182 1.9444058 -4.1037087 1.0659932 1.6003096 -3.0358603 -1.1778606 0.37502694 0.73101807 -1.8907079 3.400396 -0.6503252 -6.914142 1.5279818 3.0920143 5.9982486 3.5745692 1.1105397 -5.048983 -2.8949597 4.281949 -2.1142712 2.0794368 -2.0295184 1.6080252 -2.6238823 0.39913827 2.2617123 -2.2535453 -2.814364 0.9305537 2.8098922 4.292695 0.45200273 1.9760776 -2.9175375 -0.9325619 5.546341 11.960582 -1.8263062 0.5655763 1.6971289 -0.28419656 -0.56834596 -7.088916 -3.8849895 -3.2276747 7.195212 7.623587 -1.2887118 1.680388 0.9244862 5.2497215 -0.18132058 7.2805943 -0.6753822 7.021664 -6.9523425 1.2696884 -4.713373 -1.4456435 2.8498945 4.508056 1.9909635	Thiamphenicol is a sulfone and a monocarboxylic acid amide. It has a role as an immunosuppressive agent and an antimicrobial agent.
71448891	3.9779677 22.982521 2.4166527 -7.358758 6.2622137 -28.269962 -4.7622757 17.689955 5.7400374 13.149464 14.516468 -15.533062 -1.4591627 10.111489 7.156363 -9.296107 9.834486 -0.6833562 -35.861107 16.846008 -20.731798 -19.258242 -19.2486 -19.072939 -14.633666 5.3644094 4.6468425 19.150242 -8.012049 -16.853987 -1.8185166 -1.7722574 5.8468146 17.716434 17.824224 10.304539 6.6368933 19.401863 0.8202726 5.0629745 -14.791648 4.3255515 -3.454148 -10.015307 -21.641174 -0.3783059 9.896412 0.024890862 -4.4132366 11.420837 23.166912 -0.47563404 12.344891 13.340428 17.171215 -5.5174017 0.88165116 -3.7827408 -9.705316 -12.784619 4.668059 -12.02699 11.222383 16.253988 -8.3933525 0.96091235 6.302662 3.1873238 5.165778 6.549512 1.6626077 10.946663 -22.450562 8.709222 -1.9758495 1.4791596 -21.098936 10.351223 8.344764 10.434004 -7.2495103 -12.321304 -0.45532566 9.2795315 1.2751191 -3.982401 11.137807 6.4665036 17.374784 -10.068506 -5.49001 -4.42221 7.3287473 6.5706363 -6.1029277 -0.2958369 15.815017 -4.133009 1.0408111 1.4577713 8.094858 7.263674 -14.445715 -3.941224 1.33559 -3.116099 0.57450604 -2.7909873 7.8072195 21.461609 -16.968773 -6.811339 -14.116266 -2.97025 15.477612 -3.7505 -0.07266562 3.2956076 12.545193 15.872806 16.35202 -2.495254 -27.079313 -1.4846065 13.528101 -22.02209 30.823637 16.708773 -3.7427979 20.079254 15.482 2.4880881 -21.695461 20.959175 29.205719 1.9715554 5.4236155 -2.5042303 28.445948 19.805563 -1.4471296 -6.190881 3.3843791 18.254156 31.60993 -26.14233 -7.6992784 26.208672 -25.9501 5.7164807 19.986706 -2.3231304 -28.768244 4.653565 -7.2012825 5.5659585 22.941755 19.854864 24.33477 -15.983526 -16.234938 0.013446599 -23.264538 -9.882451 9.9619875 -14.222007 35.396698 12.965476 -18.769588 -4.2896214 6.4357567 9.882769 16.524712 -6.6235714 3.3444276 -7.358296 26.859112 10.448659 -4.249707 -4.00169 6.796403 -4.6495533 -10.216506 -1.6856935 17.26413 2.2618124 -5.950408 -2.9999213 1.1883878 -1.6032225 19.147058 10.165718 4.173544 -6.476659 -8.825802 6.0600953 4.978677 -2.714229 -3.799402 -3.1066823 -10.167267 -14.313148 12.2699175 18.594683 2.2254512 3.6930857 4.5441294 -4.6054173 15.585798 15.735853 4.354543 8.257021 0.6902845 4.2211823 5.5707417 12.142982 -8.864316 8.3441 13.86547 -2.9929135 -2.6690922 -9.737559 -12.5601 7.8509126 -20.193079 -9.272177 -3.63117 3.275703 1.6991484 -3.7595475 1.1706638 17.057877 -8.433634 -6.351935 -1.6241236 2.927559 16.847239 -4.168937 -3.3768308 -5.5292773 5.8315787 -0.98215455 -4.0354037 -3.8915422 11.012074 -6.5254555 3.1440089 -8.08922 -6.3289022 -0.59131414 16.983423 10.65799 6.0589447 -0.52850795 -5.273752 8.525001 6.8550906 -22.506401 -3.5462039 -6.156282 -3.8565767 -11.997522 -6.65687 -1.5115862 3.2417862 -5.004314 8.768307 3.7955842 9.084626 -5.966516 1.4315192 6.475893 15.325666 2.9682257 26.209394 3.6384597 -2.917917 -11.488365 -2.310182 1.9542507 -1.6584324 -8.0482235 -8.436593 2.6420567 13.130493 -11.948485 2.0748036 -7.088148 10.830884 -6.6978726 16.75789 -4.9339447 17.163567 -7.0856385 2.952926 -19.4968 -0.61306274 8.103583 8.015094 10.697781	4-(2-carboxyphenyl)-4-oxobutanoyl-CoA is a member of the class of acyl-CoAs that is the S-[4-(2-carboxyphenyl)-4-oxobutanoyl] derivative of coenzyme A. It has a role as an Escherichia coli metabolite. It derives from a 2-succinylbenzoic acid. It is a conjugate acid of a 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5-).
52921570	4.197466 9.888942 1.728897 -1.2627048 -5.930178 -15.477302 -4.412869 -3.1763146 8.303464 7.938245 4.270904 -6.4895864 -5.9295096 12.23603 3.7477596 -1.4929792 15.971279 -3.5217364 -19.40371 8.692747 -4.624851 -16.579441 -12.139002 -0.58150864 -9.948429 0.85613674 -0.76158535 11.549963 0.8773349 -5.092099 1.750284 -1.5566511 1.4619917 9.897659 16.275742 -1.6593776 -3.302445 9.3152075 -1.0295827 -0.6042919 -9.935302 4.261509 10.366375 -4.476813 -2.2248719 -4.1097646 -1.0713654 1.9971662 -4.2040076 9.988272 11.228806 -5.1276217 7.5315986 2.5324497 7.414399 11.358739 -4.9325776 9.610677 -2.2724025 -2.016086 10.094306 -9.900796 -5.304481 14.800618 -5.270036 -2.9169602 6.0445757 7.4616213 1.8087269 -4.5777874 -3.6401825 3.7587714 -10.6397505 0.057260282 4.516403 -6.2329597 -7.0531974 15.443047 2.9202213 7.9166136 -5.31854 -5.6996264 -2.0483415 10.43244 4.3871207 -7.4968023 7.045588 -1.829536 12.009915 -4.69668 3.9269235 -1.2218863 -5.2273126 2.342669 -5.374381 1.3708415 4.587856 4.278289 -5.9562535 -3.8070145 7.5685606 -8.456618 -14.036068 0.5470213 11.527912 7.186248 -2.3963451 -6.002353 -2.7257955 8.486146 -7.727252 5.9711046 6.0306983 -1.7424498 14.651943 -7.928331 -3.4074616 -1.7818911 11.67948 8.525681 5.2772503 2.49777 -10.693191 -3.863869 10.979803 -17.731049 15.027479 5.456604 -7.9984674 10.365523 -0.6175368 2.776787 -13.218551 8.858838 22.63619 6.5302176 6.3065004 2.1130948 14.169874 11.9392 -5.6028533 -2.1456091 3.3592837 5.16 12.597103 -8.187755 -10.481035 10.535627 -9.16623 -1.3497148 1.2509005 0.62215436 -11.401672 4.7098727 3.3871617 3.5277476 12.796168 8.181566 11.717829 -5.549497 -11.566194 2.6124334 -6.1034465 -3.36761 -4.7507267 -1.493205 25.34666 5.8723316 -11.3634405 -5.7500668 2.2030485 10.88173 5.861223 -3.0750875 -3.3061867 -2.237313 6.092871 8.518072 -2.3426158 4.914829 -8.529676 4.0135946 -12.801403 -1.9368165 5.258144 -2.7184055 -6.9433913 -0.36526513 5.4682646 0.16544777 10.985126 5.683075 3.4433498 -1.1415962 2.1582258 3.8826826 11.650783 -0.2504998 2.9762623 4.679315 1.6542906 -0.9131285 5.622782 14.78986 5.2277665 0.69929534 5.1933618 -2.084795 4.4121084 8.721198 2.0664377 -0.096510135 -6.742405 -10.276419 2.2201447 4.332289 -2.6626894 -2.5446627 4.434616 -0.23199886 3.047213 -7.31842 -2.64265 4.1888056 -3.8984118 -12.461881 -6.1471887 1.0708545 4.0744596 6.1960845 2.2220836 3.628874 5.689025 -1.8058709 -0.31868818 3.9891918 7.4876127 -0.52456295 -10.150728 -11.795865 -4.921715 -3.3663664 -8.819112 1.705433 -1.1862576 -4.653245 -1.0102706 -0.19243436 -6.110225 -7.6726108 5.0910826 3.9668584 -7.1353836 4.697571 5.8774557 11.5373745 5.3630743 -9.939023 -0.70607513 1.2132356 -11.309159 -4.2181277 -1.9636759 0.17888775 -4.1391883 -7.941534 6.247319 0.10824767 6.9496474 -3.6864269 1.4256399 -0.13856617 -3.1222148 10.062659 11.758086 6.3685656 -1.4434009 2.6964953 -1.0599295 -1.5301183 -11.019904 -5.1421413 -2.5454984 2.247673 4.051358 -8.436928 -13.069971 -1.4160815 12.565154 4.4845033 6.428315 -5.201833 20.941439 3.5836618 -1.6185675 -16.94342 4.0163226 -6.743286 6.8446493 9.188946	Gibberellin A3 O-beta-D-glucoside is a beta-D-glucoside. It derives from a gibberellin A3. It is a conjugate acid of a gibberellin A3 O-beta-D-glucoside(1-).
25058955	0.7796345 3.4815662 -1.2115439 -3.436861 -3.7014651 -7.1874375 -4.905097 0.9022254 2.5849924 1.9871411 7.1687417 -7.7666087 -0.5422038 11.775031 4.470282 -1.069745 9.398001 -1.6684031 -11.403794 5.416877 -2.9374986 -7.0622797 -1.751885 -3.3112547 -0.9671997 -1.7256322 -0.5551214 8.444527 -2.4068265 -3.9432313 0.21350938 -1.1092647 3.216282 5.951506 3.9555483 3.2258782 -1.0787545 5.0728693 1.2304767 -0.16960114 -2.6324923 2.292945 2.0763395 -7.2346067 2.4780607 -1.8706765 5.0059123 -2.6926131 0.78500473 6.7976456 5.477833 -2.8633146 2.5289273 3.9717836 0.08072149 4.8151402 -4.2900457 -1.4636077 -3.1494684 -1.6829475 0.32838744 -3.7276812 -2.8528187 4.8951626 -2.49716 -1.5076573 1.6166512 4.7365494 0.11169225 1.930171 1.264952 -0.3088108 -2.4671495 -0.12791765 -0.12859565 -4.347952 -5.7611413 10.9958725 7.180507 8.092759 -0.77354646 -4.80609 -0.95842534 4.083106 2.7538767 -3.2400923 -0.52706385 -2.10971 9.766899 -4.3983603 -0.36399114 -3.0390916 -1.7066891 0.820298 0.45964795 3.2865052 1.9150208 1.4694921 -3.6515508 0.2430946 -0.034647293 -9.121546 -7.766313 -0.6936568 5.405678 2.2043555 -0.10024859 -6.434816 0.05869033 1.5760834 -4.7141676 1.4297677 0.29905784 -0.60458946 7.901927 -4.019795 0.13306203 -1.5626744 3.3558798 6.903027 3.6313052 1.2499061 -4.6481743 -2.8960085 6.4973354 -8.392687 6.679185 3.4193125 -4.299589 4.688761 2.5247946 1.8431896 -9.067527 3.2060497 11.088765 4.972621 0.39575106 -0.15076596 6.376534 9.69573 -4.7322154 -2.369066 -3.3169131 3.5023441 7.133804 -5.105114 -4.2205825 2.903259 -4.3874416 -0.20021023 3.418925 -1.0967755 -11.537931 3.3002036 -1.8078557 1.6679329 5.509243 3.00143 2.9891117 -6.393146 -5.105845 0.27704594 -3.2461562 -4.078114 3.9094727 -3.17412 11.143502 4.87523 -4.755766 -2.3041341 1.1169139 4.706835 4.4916325 -1.1526185 -0.71775144 -0.45463476 3.4176571 3.8645852 -2.2600772 2.78157 2.0969775 -0.63521063 -8.277195 -1.3979074 2.9727361 -2.181617 -6.432661 4.0531116 0.27948514 1.9026878 5.6837716 1.1311082 1.7246773 -1.3288666 -2.8311088 -0.764746 5.0274167 -2.210084 -0.90739185 -0.08165271 1.2027019 -3.1275024 1.7320012 4.9221516 0.21101902 1.6768903 1.5753971 -1.3141465 3.80612 5.0027256 -1.7539104 3.6247652 -1.8530599 -2.0309968 3.4765983 1.2872254 -0.90356636 2.9168968 -0.48515975 -0.90028745 1.9469168 -5.9271455 -4.1198583 -0.2952636 -3.815657 -3.347604 5.2746058 -1.8208375 2.4652696 -3.5402877 4.223079 6.6187415 2.4353068 -2.3268929 -2.3191488 0.43179327 -0.41462877 1.4832572 -1.9382311 -3.6989124 -0.3663238 -4.3812304 -6.2695932 1.0956494 -1.0211265 -2.6153698 2.8998919 1.450282 -3.492158 -1.245115 1.2810149 3.2185996 2.093933 0.1389324 -1.9326444 1.7076812 2.0732543 -3.8675852 2.3617086 -4.525198 -2.5044262 -4.409707 -3.4793067 4.2069373 -6.310163 -0.7532916 -0.13415506 -0.25755453 1.5032825 2.7152596 3.630045 -3.471247 -0.5868706 10.189372 7.8104944 -1.3820426 2.3220212 3.8576155 0.3842578 -2.669493 -10.634381 -4.749631 -4.602307 4.8950615 3.6969252 -5.7875566 -0.7847667 0.006324634 7.9632955 2.1811376 2.3070734 -1.0963646 10.535501 -1.8704857 0.011740666 -7.4061646 1.9743912 -1.7670754 2.4978986 5.848064	(7R,8R)-alpha-diversonolic ester is a member of the class of xanthones that is methyl 2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8, a methyl group at position 6 and an oxo group at position 9 (the 1R,2R stereoisomer). It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of phenols, a member of xanthones, a methyl ester, a secondary alcohol and a tertiary alcohol.
121232657	3.0546618 7.3165255 1.3410783 -4.707364 3.961132 -7.679228 -1.1786147 5.663176 -1.6716399 3.4260454 6.780306 -6.5316653 0.54210305 2.122132 -0.16007444 -5.238834 -0.8576136 2.8341095 -13.3480015 2.986369 -5.415784 -7.5927563 -2.8916428 -7.9482846 -6.693941 5.6347666 -0.04769124 9.077492 -5.532119 -8.58405 -1.3384259 -5.1231194 -1.6637727 5.9363256 7.245 6.729255 -2.1478546 14.362607 -1.0930411 5.3850913 -4.8690624 -2.5598853 -3.0313146 -4.2179804 -11.070804 2.0976055 2.2306812 1.0851754 -0.8915588 2.7318923 9.033148 0.5087243 6.8891926 2.8596442 7.8832912 -5.618474 1.298888 -0.69997734 -2.7699609 -5.3658733 0.894646 -9.625745 4.687308 9.55659 1.1396555 1.8445902 2.9141316 -2.5314848 5.6387696 -2.003377 0.7275826 3.473127 -6.590272 5.2538524 -1.2021899 1.4290185 -7.8463316 4.615377 2.0792992 5.550633 -4.925142 -3.0593638 -0.87085193 3.8595989 0.9691847 -1.6819658 5.4415 6.466026 11.344404 -3.0850775 -2.1762478 3.6453824 5.580676 -0.6493468 -2.7767453 2.1756907 6.0647326 -1.5405153 4.4977274 4.621976 5.781837 3.3392675 -3.834909 -2.433909 -9.641241 1.0950439 -0.43694925 -3.5817974 4.095767 10.188802 -6.4253664 0.07104637 -9.923832 -0.9798931 5.379385 4.836474 -1.7848332 2.8406239 3.8478072 6.2026753 10.417959 1.023196 -9.337464 -0.17315185 3.2974055 -17.34274 11.299648 12.738124 0.10516501 8.422804 8.684667 -4.6671534 -5.9092565 4.447689 8.151757 1.250293 3.9159942 2.2394657 15.738259 1.9977678 -5.470445 0.9870505 -0.5334181 5.091155 13.928956 -14.211083 -1.1556762 12.10566 -8.587831 1.8957068 5.5183425 0.54326373 -11.944365 1.1281118 -3.9524755 5.617999 6.6313667 11.846002 15.342121 -2.2081323 -10.105502 4.8133197 -7.1116786 -6.764224 8.098837 -3.309549 8.393497 8.61891 -6.3018575 6.88454 7.87602 10.74969 2.187244 1.0980245 -1.8994412 -1.152989 17.750088 5.9158916 -6.8018517 -10.295285 1.8863132 1.0477209 -7.231935 -3.1560907 6.835799 3.741479 -4.610429 2.8180223 2.388623 5.881461 7.3623667 13.501172 -0.38734925 -2.1899192 -1.177222 0.1065854 2.4234731 5.9983463 1.438155 0.63484585 -8.899102 -1.9806211 3.2787745 4.66158 4.0183578 -2.4020572 0.83596915 0.04594031 3.1941106 4.3380785 -2.5289695 -1.0920774 0.92731595 -5.864666 -1.6381235 1.3302128 -4.996836 1.4033338 11.859248 -1.9192388 -2.6941922 5.2141113 -5.358302 3.9616222 -14.336899 -2.5965798 -4.9081717 2.4866862 -2.5384102 4.114204 3.661493 5.1336966 -4.7829614 -6.4601736 3.2208397 0.44217804 11.078093 -1.0839916 -6.6153955 -1.4229797 0.6660464 0.1392126 2.6403027 -4.5689464 6.2628145 -0.11054294 -0.12475449 -0.28522083 -1.198005 4.4480543 4.3302836 3.640662 0.9828776 0.6064613 0.11795122 -1.0865514 5.156675 -7.2751255 -4.3739777 -4.110423 4.137911 -6.350604 0.2875312 -5.6391783 8.249911 -0.31926122 1.4611013 -4.9911084 5.878336 -4.922191 -4.324772 0.8624233 5.7288346 1.4935766 6.974287 10.642367 -2.965186 -7.444796 3.3880622 -2.6686518 -1.338922 -2.5014923 -3.6354318 -1.2933414 7.8550334 0.18361878 3.3977964 -2.0025506 5.1107583 1.1925678 10.13603 2.10447 7.4714046 -4.0563216 5.3494263 -8.213148 -2.1336517 3.7488759 6.340016 6.6202345	1-azelaoyl-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has a role as a plant metabolite. It derives from a nonanedioic acid.
70678748	0.627417 4.6100063 1.5727097 -11.758289 3.762106 -11.783399 -6.533159 8.370546 -7.4802613 3.92949 10.4409075 -17.755415 3.476763 6.9079127 5.0229244 -4.1228023 2.574338 5.156526 -16.844511 3.227358 -9.643769 -10.757232 2.0661354 -19.863853 0.23233926 6.558855 1.3793803 14.279972 -9.590516 -7.0991564 0.087048694 -6.422476 0.6354503 9.347366 5.548833 9.016576 -3.38366 13.834899 -2.5073707 5.5637083 -5.9265833 -8.755931 0.26605982 -9.542064 -8.933426 -1.4672576 3.6960914 1.0780941 1.6107959 14.925826 10.531494 4.1459274 5.8264627 7.9211345 2.6592076 -4.4254375 -3.411283 -4.644563 -1.5416373 -3.6370633 -6.570243 -14.326072 2.3811016 13.658518 7.232705 -0.326965 0.22643864 -2.0550516 1.620576 3.3161361 3.498763 -0.09392662 -6.3568373 7.0352025 -5.9298663 -3.0990026 -6.601004 14.49277 8.87831 8.393803 -5.53281 -4.5156984 0.4989285 5.660749 3.3067272 -2.6120124 4.9775667 1.3505883 20.9961 -7.1135354 2.0374076 1.48298 3.1918147 -2.2987936 2.7405236 0.51483274 1.7903899 0.8951562 -1.6207505 6.7702017 6.462645 -0.5451391 -12.20032 -4.3080845 -3.429746 5.844067 0.17958626 -2.1597488 3.5570629 8.038139 -8.263684 0.7500891 -10.38627 -1.2642045 7.0041122 -5.454073 1.6384728 2.5166857 7.7474465 15.188052 13.969736 3.6715257 -11.110575 -3.5523512 9.542889 -18.064816 10.857368 17.108967 -1.955581 5.614163 14.864697 -4.8060255 -12.522922 2.990762 15.462644 1.9637175 0.69066435 1.0421021 18.843988 4.5647087 -11.513323 -0.65017337 -2.204875 7.7218037 17.769176 -21.571606 -5.184502 7.8792033 -13.292233 4.932013 9.803955 -2.6495397 -19.190037 5.308231 -7.9099264 5.6856604 11.940535 10.904701 12.595105 -7.0448446 -11.6374655 1.5378225 -5.2716107 -11.362901 13.29823 -2.2791448 15.088043 10.071118 -6.1712275 2.517362 3.0104609 12.215578 4.0407076 -0.03527308 -1.1972275 -3.2089534 17.03894 7.1018977 -16.312841 -12.282932 7.4238615 -0.6581646 -13.410305 -1.065004 11.743413 2.855677 -7.4908743 4.0548143 5.0106626 12.2060995 7.426652 13.3069515 -3.4811249 -0.39709598 -7.001518 0.19590744 4.0842366 4.354372 2.9823132 -1.2342125 -4.765336 -8.162252 5.5678754 5.028061 -0.7689882 -8.627865 0.05671712 -1.4932016 5.355471 4.677928 -4.409399 4.638112 4.787301 -9.233723 1.8116711 -0.12797129 -8.714345 1.2312405 8.816169 -7.477538 -2.024583 -0.49641624 -10.09387 4.055786 -24.155094 1.2796365 -0.80972844 -1.2587469 -6.598391 1.2777767 4.446286 10.008813 -3.1524467 -8.67705 -0.17315194 1.0252833 9.947042 1.742624 -2.1448526 -0.61823976 0.29711637 -5.4620886 0.2515532 -2.0749 6.7978125 0.71547574 3.662167 -3.0826364 -6.052124 7.843559 7.913495 6.1590314 0.34600264 3.918397 -3.1034741 -4.321922 8.967912 -10.534187 -4.9976625 -8.369765 2.5474234 -9.878214 -5.526008 -0.3897518 -0.6301944 1.1990293 1.3724794 -4.4557676 8.725928 1.0170634 -1.5400374 -7.1123056 0.4694159 12.163887 10.63755 6.2119265 -0.79202914 0.64842916 7.552856 -4.419559 -11.329665 -7.14541 -6.522422 3.3501854 15.000422 -0.30109292 5.310128 -2.8741698 11.420358 4.173871 8.50375 4.297026 11.206924 -3.787587 3.287102 -14.514161 7.775415 -3.8577564 4.950907 8.968703	Integracin B is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-hydroxyundecyl group at position 2. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols, a benzoate ester and a secondary alcohol.
131953111	6.3259134 5.960479 0.9985465 -7.132461 -7.422966 -5.7901187 -6.730137 0.53946954 -3.604064 6.9129496 13.504197 -6.5242424 6.130458 7.95578 3.0416746 -6.1683116 8.544455 -0.8486439 -10.609008 3.7538223 -1.1003836 -7.9985213 -4.816299 -7.1524773 -7.437011 0.71396816 6.2168417 15.5005455 -3.335972 -7.842838 -1.846813 -0.5067001 -0.73052764 4.579766 11.855505 4.379915 1.9205471 2.3517215 1.5410894 2.4345622 1.2037119 0.3090067 3.931759 -5.5671425 -0.7233307 2.975815 -0.27795404 -2.2897017 -1.4597538 -1.0409058 8.07843 -1.3116758 -0.0155346915 4.8630414 -0.018203294 2.3757691 -2.485242 1.9458268 -0.048119873 -2.3750267 3.7527044 -0.70552516 -3.0615249 6.947427 -2.4793956 2.475886 2.7980325 3.6602414 3.7132404 -6.4469748 5.7475495 1.6262572 -9.665782 -3.276237 -2.434232 -3.6344662 -7.674901 8.437265 6.0077 5.7954736 -3.6849198 -3.3585088 -1.1425235 7.67859 1.595612 -2.0846999 -5.395825 -3.7777927 8.113237 -3.7585871 0.36580276 -0.12547708 2.900424 2.4099758 -2.6009288 2.7180042 1.6213512 0.03752496 -4.5042996 0.50149775 4.7783785 -8.082626 -5.8447905 -1.820951 -0.5564805 4.2730565 -1.9104819 -4.367297 2.3392508 3.6137042 -3.1392019 2.4914296 -7.9827504 -7.076313 4.6132717 -4.2116785 -3.146258 3.2880075 4.1391697 9.557301 6.6338153 -1.68095 3.8421605 -1.4467295 5.7350593 -11.989642 8.3513775 4.5946355 -1.8937101 6.2382636 1.9408267 -2.1580098 -10.311749 3.048448 8.013699 1.1695461 1.8795989 -0.7943978 13.185586 9.472204 -1.9945872 0.51690733 0.16474225 5.913289 5.383718 -14.579056 -6.888893 5.716961 -2.4430637 -3.16247 -5.068948 -0.769701 -10.148516 3.2262564 4.637456 -4.3285403 0.09769422 5.861697 8.213223 -5.7794085 -6.5088544 6.2211475 -0.37279326 -5.21575 1.9938112 0.17539175 4.570083 8.656577 -5.543215 -0.55768764 -0.102049455 9.73581 -0.19938974 3.4426954 -4.0439105 -0.8947922 5.560013 5.270871 -1.107673 0.09311615 1.7055583 -1.3066164 -9.771953 -1.3976555 0.69349164 -1.49155 -8.70227 3.182504 -1.9668732 0.16207549 6.09085 7.344496 4.7500167 -3.2714782 3.5114522 3.9984438 10.455439 -4.033641 3.6275203 2.4623942 1.9221199 1.1277398 1.6974854 5.6795745 -1.6710224 -1.3457314 4.5551 -4.677519 5.7605863 -0.44980294 -1.3088195 3.9999206 3.4455943 -3.4017286 6.473217 -2.7944536 0.8635597 -4.0360622 1.9594076 2.5504029 2.7496889 2.6881642 -7.08562 2.2750745 -5.4366198 1.608806 1.4603271 1.1600673 0.8312863 2.2152014 0.7128558 4.5557933 1.240146 -5.2641644 0.6639553 -3.333927 -0.86316687 -5.001706 -4.521387 -7.747207 -2.3268054 -0.5938821 -3.7448647 -2.1480856 -1.438321 2.0175931 -1.4886216 3.5834508 -3.8099892 2.0461226 3.0635705 2.8196943 -0.59154767 0.66112274 -0.20498596 -1.6769933 5.8332963 -1.7522614 -0.25858822 -5.0441685 -2.1005542 -5.4559393 -5.606351 0.20740998 -5.077601 4.1712794 5.84216 2.0936465 3.529889 -2.626044 -1.4781834 -1.7608901 2.570735 7.761286 -1.8580815 3.037333 1.299521 6.0427475 0.46733302 -2.2531168 -11.439514 5.3681145 -4.249214 0.34666783 1.5517073 -0.67261934 -2.2934709 1.123951 6.036029 5.68066 4.78527 2.138167 4.688949 1.5446991 -2.456176 -7.024593 0.6379168 1.5967356 3.6950784 4.8297596	All-trans-4-oxo-16-hydroxyretinoate is a retinoid anion that is the conjugate base of all-trans-4-oxo-16-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion, a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of an all-trans-4-oxo-16-hydroxyretinoic acid.
6569946	3.8607464 9.05815 -3.9352167 -3.7578576 -3.3502562 -7.277358 -9.669034 2.874705 -0.6915159 4.2792344 11.839737 -8.90157 2.741835 14.88085 4.736647 -3.2541223 7.0898137 0.14685339 -12.210211 6.146232 -4.0173225 -6.7200513 -2.8128157 -7.4797044 -5.4547105 -2.7310233 0.023507778 13.97374 -3.7775342 -4.5973325 0.19009285 -1.2488632 4.8567176 5.6610827 6.2847247 6.683347 0.9273358 4.685895 0.27100426 -1.2685702 -0.6512238 2.3365648 2.2903726 -6.866139 1.3618244 -2.3774173 9.178949 -6.2359295 -1.1564289 2.4512124 10.081615 -3.4634402 3.5466788 7.569692 -0.3969125 0.3119921 -2.2130344 -4.3208094 -4.4643493 -1.262075 1.8238847 -2.5325754 -4.2162 4.706928 -0.98020244 1.3622164 2.4294763 5.4899893 1.1174757 -1.3568186 2.5334523 -0.9727347 -3.027404 -0.17164984 -1.5356537 -5.7113504 -8.044803 11.86664 11.77066 5.986468 -1.7928065 -7.1906614 0.29708883 3.165682 1.5015827 -4.748383 -2.5725102 -4.534706 10.328234 -4.870172 -2.986983 -3.8412085 2.2784095 0.6320071 -3.0260115 2.1176527 3.9024174 -1.0960946 -4.231291 -0.18417954 -0.002952747 -8.624504 -7.034734 -3.4347982 2.7963936 3.7932615 0.88840455 -8.083542 4.5101185 0.97193193 -6.187184 -0.12000051 -5.64418 -3.3763855 5.77164 -5.128373 -2.2344322 0.46914274 3.8895237 8.177661 5.7391033 0.11777367 -2.782423 -5.678808 10.069666 -11.3734865 9.365487 4.5549245 -4.632733 4.728735 2.3079684 -1.768277 -10.41835 3.1978395 8.837111 4.036746 0.50130945 -4.4792314 6.4009347 10.689092 -0.10443571 -1.1866679 -3.4680004 6.7180786 10.089079 -8.733148 -2.8662791 7.6653466 -5.2817965 -0.94681567 4.381106 -4.453109 -13.108178 2.417723 0.32592413 -0.9475605 3.7835317 3.4962332 3.2011 -7.539055 -7.1215506 2.22644 -3.4610548 -4.0317845 6.5118556 -2.2116764 10.208903 10.001896 -7.01921 -4.746607 1.8662984 5.8748565 6.0181985 -2.121805 0.5376242 -2.4301453 8.258998 3.6432798 -3.9538758 3.4278333 4.35105 -0.84884906 -10.552502 -4.450772 1.2756279 -0.027638778 -9.459967 3.4389002 0.87864584 -0.47000575 6.8244944 2.5271263 1.4375362 -2.1319532 -4.8770094 -0.5901876 5.4598637 -4.6910777 0.5590081 0.9190382 -1.35305 -6.264615 2.6893504 6.2907615 0.88997287 1.1085777 1.5293834 -5.040474 7.278106 3.2339294 -3.1678076 6.6930237 2.3755887 -0.114307225 3.771073 -0.4756286 1.5851154 1.7077056 -0.97759736 -2.3856442 2.7416608 -6.629368 -7.854583 -1.8764352 -5.3863287 -1.0383096 10.934002 -4.824321 3.211954 -5.8922396 3.6787908 11.412415 4.8651776 -3.2798982 -0.12263548 -0.6900931 -5.4458046 1.0227976 -0.7262174 -3.2822673 0.74119514 -7.123272 -6.1051607 -0.419867 0.034293428 -0.357548 6.0738277 1.7418928 -6.411366 1.7818264 0.50904274 6.400875 6.7350273 -2.6875165 -5.255044 -1.6206439 6.733377 -6.23657 0.085399814 -9.261578 -0.87774235 -5.993432 -4.9914355 3.6913106 -8.64764 0.62822694 0.1183516 2.2199795 1.860554 4.7513604 3.3616257 -2.2743182 4.9238033 9.653309 9.160351 -3.8828914 6.183995 6.3425374 2.1807327 -1.1823862 -14.870553 -3.6406221 -7.957428 8.320525 4.799441 -4.750893 0.32606465 -0.07032901 7.1650863 2.2067432 4.2118244 2.918719 8.843136 -3.5229442 4.7068515 -6.4058733 1.6766573 0.19273257 0.36144212 5.562246	Aureothin is a C-nitro compound that is (3Z)-3-[(2E)-2-methyl-3-(4-nitrophenyl)prop-2-en-1-ylidene]tetrahydrofuran which is substituted by a 6-methoxy-3,5-dimethyl-4-oxo-4H-pyran-2-yl group at position 5. It is isolated from the soil bacterium, Streptomyces thioluteus and exhibits antitumor, antifungal, and insecticidal activities. It has a role as an antifungal agent, an antibacterial agent, an antineoplastic agent, an antiparasitic agent, a bacterial metabolite and an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It is a C-nitro compound, a member of oxolanes, a member of 4-pyranones, an olefinic compound and a ketene acetal. It derives from a deoxyaureothin.
5280570	1.5867277 8.972908 3.3161902 -6.073984 1.378047 -13.453758 -3.843751 3.3724036 -0.7673846 4.690035 5.6987023 -9.604807 -2.9255092 2.5510902 1.2039281 -3.6991282 1.0372989 0.899151 -20.742947 5.125628 -6.9554973 -9.518667 -4.597043 -12.1657 -7.6109037 7.727974 1.3862388 9.549571 -4.168759 -7.2104416 2.4625325 -4.481583 0.01905027 8.428876 15.019406 5.149095 -6.084368 13.882136 -1.6932069 5.0196357 -6.5216556 -6.860743 -1.890516 -0.94748354 -9.372707 0.96405387 -2.4859064 5.533669 -1.5137954 14.068052 8.636539 2.6823752 8.334667 3.5521753 9.30195 -5.022915 -0.09258312 3.575081 -0.70223135 -5.242195 -0.7043095 -12.965933 2.3966196 13.048539 2.168415 0.16809595 2.1395693 0.900165 0.9603955 -6.352793 1.3121817 1.6042212 -7.5990977 5.798255 -1.8110471 -0.6692231 -7.7340817 10.679686 0.1824723 3.3529284 -9.273699 -3.7161388 -0.3152166 7.817872 3.669753 -1.8471886 6.794586 3.0072439 13.623943 -7.067774 1.7260932 2.7246742 4.3649845 -1.4383656 0.23686215 -1.5442575 3.6803732 2.1163657 2.9861596 4.8620753 9.324452 3.6157 -9.290274 -1.3851047 -1.6564986 5.467615 0.9143285 4.1951923 3.4443157 7.469853 -6.917149 4.935317 -5.6106153 -3.4780188 7.839477 -4.6047096 -5.397266 5.7514577 10.206994 11.425512 14.06061 4.3420115 -10.520131 -0.52948934 5.8994613 -20.703917 12.360318 13.241905 -6.127967 7.8488555 9.388261 -3.6838949 -7.043723 8.330276 15.417345 -1.5300168 5.298423 0.6486576 16.854078 4.572594 -8.278885 1.3532135 3.3830225 5.7268734 18.777643 -15.5922785 -7.840177 15.489231 -12.4093485 1.6661016 6.837843 0.70674896 -10.406074 4.7570386 -4.4859443 6.1858797 11.181722 13.25227 19.392681 -3.1287575 -14.396207 3.5398548 -6.563018 -7.088085 9.648873 0.3624815 17.159313 9.733574 -5.802226 5.7731514 5.089854 13.124831 1.7646899 -1.7483447 -3.8369908 0.5835474 17.405552 8.665968 -10.906852 -11.843457 -4.391496 2.1593862 -9.663112 0.2659868 7.6423407 2.6208563 0.48652264 -4.5760026 6.661466 6.670674 5.1959014 13.072799 -1.2173731 0.76763284 0.7426518 5.920689 1.9099194 5.5366483 5.4995904 1.2563834 -3.1719213 -0.49613446 5.229257 6.761106 5.4455943 -6.3122888 -1.6137955 -1.3137243 1.183237 2.5146968 -1.2955619 -1.3529025 0.822106 -8.815669 -2.6768274 3.2620306 -4.7124467 -0.70528066 9.5467415 -6.6794367 -4.0547104 3.6284192 -3.2667081 7.7531905 -16.930334 -1.8709412 -10.216422 0.16365358 -3.3143127 8.614693 0.72596586 3.1975408 -2.0522037 -2.8584526 0.68511355 -1.1203628 13.885099 -0.36367318 -10.186733 -3.9662232 -3.276973 -4.404852 2.9290776 -3.627176 7.779778 5.307449 -0.16410649 -5.7074986 -4.113265 6.6622686 6.380432 1.395422 -3.113815 5.725888 5.475578 0.5897802 5.606158 -11.943383 -9.131165 -1.0338031 -1.1277618 -6.860873 0.17069313 -3.8438544 6.346364 -1.5633118 6.644096 -2.7301078 10.293973 -3.6088636 -4.123133 -2.6694176 -0.77709496 1.0040473 8.055201 17.077148 -2.368775 -5.0486875 9.868956 -0.79645455 -3.310515 -1.9107018 -1.9138511 -0.45373824 12.967136 0.116128385 -2.399969 -2.3432965 10.857085 7.1155643 7.7147026 -0.17811269 13.025715 -2.550184 4.6100497 -11.12259 2.5024223 -0.95304704 5.968945 4.862461	Beta-D-glucosylsphingosine is d-Glucosylsphingosine in which the anomeric configuration of the glucosyl moiety is beta. It is a D-glucosylsphingosine and a beta-D-glucoside. It is a conjugate base of a beta-D-glucosylsphingosine(1+).
5377880	2.1730456 3.4002206 -2.140457 -11.0363035 -6.805842 -4.709342 -6.6326346 4.3663664 -6.627117 11.137216 11.036318 -6.4488997 9.369568 4.272698 5.9278493 -9.426672 6.699231 0.16684744 -15.879528 -7.0833154 2.5284054 -6.589906 -4.862179 -11.721477 -6.0007763 -2.2207909 6.4348 21.024157 -5.5401173 -9.234566 -2.316913 0.018751819 1.4114488 2.3786936 13.557942 6.865955 0.5139269 4.071857 2.894287 0.097673394 8.787901 -3.4621847 -0.0047923476 -8.372444 -7.9383407 5.438758 -0.8278719 1.7978998 -0.51197916 4.342146 9.231457 -3.387842 8.621975 10.332476 5.3192406 -3.0206227 -4.4791927 -3.1137192 -0.075525776 -9.143279 7.348964 -6.3280654 0.5749074 13.087816 -6.013323 5.3174906 4.144651 -3.9479172 9.384702 -2.4879422 8.693805 3.907792 -15.459519 1.9380658 -4.4952874 0.6292219 -9.50332 4.092188 5.62555 -4.2591867 -7.5391183 1.31265 -3.5843413 8.556323 2.8631382 -0.69201773 -0.7928543 -5.2342734 7.587666 -2.256058 -0.9769492 3.9417021 11.842072 2.3328855 -0.5065897 -0.34683645 5.8647356 0.048447534 3.0209851 -2.593475 4.860324 -2.4530377 -8.200604 -4.4273605 -5.9695864 7.083064 -2.1275356 -1.4034457 7.199556 5.0194664 -3.6057153 3.5341659 -15.1628 -4.9767647 -4.2983937 -6.169179 -6.04516 7.4194365 7.2062774 15.5657215 11.122862 1.152828 15.308516 5.5441546 2.9897337 -19.164843 10.931926 10.781618 -2.7598393 10.855633 6.7100267 -2.0243506 -12.510328 7.8776784 10.6519985 -3.8503482 -2.614207 3.8876574 23.487219 12.59059 -8.472775 -0.26640505 -1.0458512 9.125861 7.809084 -29.67435 -4.8674607 3.7831497 -15.834987 0.7215685 -9.010451 -1.1390159 -18.342497 9.431117 7.3670664 -4.7507205 4.212925 14.18885 20.052134 -7.7428703 -17.834751 6.6522675 -0.9847482 -11.896944 4.2906566 0.35288274 0.9711594 14.758312 -9.384758 3.1537519 4.326251 15.123575 -2.5141387 7.0513415 -7.874933 -2.8270092 14.902598 11.852647 -6.9877133 -7.2720065 1.2599709 0.48089194 -11.2254505 -1.597985 8.763065 3.977498 -9.370643 1.1408489 -0.5460574 2.1471205 2.1593246 15.799972 6.3493123 -5.339462 4.534793 3.6473413 11.065082 -0.0013571717 5.295847 7.150449 1.8532972 2.3270462 4.1188745 5.550521 -2.7838774 -3.9240966 4.4580255 -6.9056683 4.755225 -1.0633107 -7.68048 5.6169195 2.5709143 -11.291998 6.970456 -3.1409898 5.083994 -3.208407 8.512617 -1.7929196 0.3236246 13.232333 -9.164377 4.6984215 -14.682195 9.179557 -5.0355964 3.72269 -0.38020006 5.4529 1.9466698 3.794818 -4.59407 -8.230162 4.757641 0.6231541 1.9985633 -8.351109 -7.3289967 -12.582315 -2.880215 5.833364 0.71081144 -5.258636 -4.122316 6.866232 -1.258149 0.73789364 -5.8554854 11.074131 3.7353036 -0.015643628 0.9459791 1.768475 2.1756697 -5.2432895 6.919463 -4.707628 -4.675809 -4.2283897 -1.835901 -13.237639 -6.9336677 -0.08406572 -1.0893517 10.689255 6.788676 5.1686707 6.7231474 -2.8756757 -6.814684 -5.065984 4.5937133 6.2491465 -2.2403188 8.390942 -1.0847172 5.194516 6.1624393 -0.59552175 -15.743256 15.616176 -7.711445 -2.3509355 7.1512375 -0.5318575 -1.4450271 -0.71936154 13.071828 10.99272 11.220033 5.5566273 5.7474856 3.4468977 -2.257632 -7.687003 1.8997533 6.1134806 4.2721624 2.4926643	4,4'-diapophytoene is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene.
86289310	-1.9234021 4.7729707 -1.9415184 -6.5294228 -1.8006206 -13.91201 -5.770146 5.1211348 -6.4640927 5.645028 9.570975 -11.170796 0.80897963 0.54420936 0.28150594 -2.5228312 -1.044874 1.1534071 -10.548757 6.070632 -12.196205 -7.874393 -5.9330487 -13.421536 -0.20349874 1.4100809 2.3388221 10.163567 -5.7454205 -9.123165 -2.6727145 -8.155639 3.7054787 6.411275 2.0716574 5.1338105 1.141655 4.2572384 -0.7998585 7.5897946 -6.8446674 0.8784101 2.2312174 -1.226868 -4.2969666 -2.244121 8.743834 -3.6367133 -5.84233 5.453269 14.231327 1.2194436 5.394698 4.1872106 2.2441947 -1.8172891 -2.8902519 -4.708197 -5.625201 0.63714015 0.124906376 -2.1500373 0.14529875 2.4961503 -3.5869207 5.1590242 3.8088036 -1.5634874 0.7123189 3.499277 2.466704 6.150382 -6.675344 0.25989324 -7.2668123 -3.648752 -10.098135 5.176498 6.0978518 10.064837 -3.498994 -9.725548 -1.2802539 2.2832081 0.76136655 -6.8241844 3.2330563 3.8937588 10.638832 0.5698366 -2.716551 -5.020086 -2.785921 5.5550556 -5.0638323 3.9782991 2.279834 -3.9076724 -9.116524 -0.007054858 1.9856043 -2.6574373 -11.088801 -6.4306655 5.12189 -1.5910941 -1.6427462 -7.1651154 -1.7624164 7.896697 -4.6448565 -6.987888 -8.525964 0.91511846 11.005794 -5.136712 7.072503 1.2483557 4.277994 6.270928 3.147081 -4.367292 -8.559792 -3.5684798 8.455082 -8.715691 12.1059265 14.206418 0.53344053 2.1753705 10.041488 1.402467 -12.557654 6.8649135 8.02187 2.323506 -0.85293716 -5.166193 8.395049 1.8091495 -2.0216987 -1.7495877 1.7370555 9.062694 16.560364 -9.132347 -0.08457111 8.211153 -5.712667 1.9832872 7.8325076 -2.5150986 -12.750387 -0.06396594 1.4552648 -0.15054002 10.016319 2.0327566 3.1391602 -5.9229956 -8.695488 -0.50841534 -7.4669695 -5.283134 5.9775023 -11.956192 17.52355 7.1689878 -9.987659 -3.546228 -1.3646995 2.0399582 9.009509 -1.3791113 3.533328 -6.9953723 9.540393 5.455408 -7.18857 -6.103209 11.317542 0.8782445 -8.652967 -1.5761431 3.9053998 -1.069676 -8.638593 3.7125282 1.0534906 4.7589397 12.815054 2.9739625 1.145638 -2.6139913 -12.09526 0.32658553 4.7826557 1.8986266 -0.056362204 -1.3693231 -6.453321 -11.191397 3.016801 7.3825445 1.640585 -0.22797853 3.524814 -1.8285252 7.590922 5.676846 -0.8138583 2.706997 2.8115473 2.2628982 6.7245474 4.3450084 -8.118206 0.5514111 0.111542046 -1.6436951 6.2370934 -6.2155685 -9.888107 -3.5111039 -16.097507 0.1684792 5.379358 -2.7223878 -6.2969484 2.1239963 0.6913458 11.567556 -2.0625198 -3.3401146 -0.16698451 0.59045875 -0.3658296 -0.2710871 0.37674856 -0.53300565 5.613456 -5.7851872 -3.8250475 -2.5342083 0.5215545 -6.121268 3.0407107 2.7139194 -8.808782 4.88099 7.8353996 9.904068 4.1823864 3.6454103 -9.544087 1.9639924 5.675361 -9.627145 3.2736402 -6.06613 0.06309519 -5.5571947 -4.940515 -0.48385823 -6.3860826 -0.4115353 -1.5781763 4.425474 7.6382565 2.8598511 0.22949675 -2.7669206 3.0493104 11.2818365 15.453164 -6.8917403 3.2707872 2.5696688 -4.4868674 -1.2334301 -11.125272 -9.149342 -9.152859 4.9925942 8.677857 -4.616474 3.691049 0.5665445 7.041257 0.40095496 10.031602 0.32413328 10.119955 -7.2018294 1.3611064 -9.561674 0.6842028 0.617171 5.9255905 6.0132794	Nocardicin A(2-) is a dicarboxylic acid dianion that is the major structure of isonocardicin A at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nocardicin A(1-) and a nocardicin A.
24685	-1.409492 3.1009603 -0.45996332 -3.9196758 -0.8483423 -4.5789666 -3.503216 0.70730335 -3.2058258 0.1786429 3.5716746 -2.1846614 1.6414815 1.2170935 1.1266671 -1.5639703 0.1402525 -0.29124805 -4.4869733 2.663096 -3.3610995 -0.08763322 0.4484152 -3.4452887 -0.8600615 -2.1805484 0.0064688325 4.2578797 -1.2724841 -3.8606215 -0.1897674 -1.6158978 -0.8601283 2.1288033 1.2047726 3.6169715 1.7405053 1.4985119 0.15068033 1.2494279 -2.0820909 1.6698676 0.13846368 -2.9506466 -3.2088537 -2.6110764 3.849044 -1.6559484 -0.5768818 2.633064 5.697577 0.9282358 1.120864 1.3110017 -0.18992573 -1.4250673 0.9850723 -1.5174156 -3.1242526 -0.45363662 0.14790383 -0.85140955 1.0379725 2.7192402 -1.4148704 3.0027072 0.828879 0.6112042 -0.35568017 0.8022412 -0.69844055 4.2039943 -4.1605287 0.97371346 -2.3509486 0.14584789 -3.4286163 2.344008 1.8188196 5.0202703 -0.42441827 -0.95768136 -0.7641232 1.7974887 -0.62415373 -2.3715868 0.72547543 -1.000262 5.238727 -0.88250536 -1.7906501 -3.5953531 -0.47188875 2.9553404 0.5247144 1.8781413 0.5475502 0.30789474 -3.8930736 0.33127397 -0.8275257 -1.4351771 -1.8140067 -1.467408 -0.18905097 -0.80041844 -0.8976876 -3.6696804 -0.3214437 2.2029474 -1.987907 -4.53534 -3.8085375 -0.2584293 1.4766567 -1.2194328 1.7241876 2.4546142 -0.45635223 2.4962566 0.5625039 -1.2994648 -1.1120341 -0.42519975 4.7265577 -4.6386747 4.4856715 4.326907 0.65242696 0.48279563 4.6997213 -0.51267433 -5.237501 2.654069 1.986443 1.1606215 -2.9852538 -2.3032298 1.8110024 2.1466336 -1.2222378 -1.0639127 -1.3344398 0.92314726 5.599944 -5.6283703 -1.1497698 1.3048428 -2.9738698 0.22877589 4.133145 -3.5663598 -6.044933 2.419488 0.21065284 -1.3114203 0.16202931 -0.096918404 1.850203 -4.7498326 -1.8994731 -0.9876309 -2.73112 -2.5312316 1.2000986 -1.499553 6.5973396 3.2172472 -2.5740786 -1.6704319 -0.6099732 0.1513973 2.253929 0.8410395 1.8232404 -3.5294719 3.3806984 1.61205 -5.4880276 -2.706031 4.8759384 0.106150225 -2.0762084 1.8240768 1.9304972 1.3500546 -4.721834 2.8713558 -1.5936561 1.6477873 4.078976 0.08294253 0.38357216 -3.4018962 -1.511063 -2.6257873 2.7681127 1.0468117 0.3969878 0.011801377 -0.44083235 -3.9728012 1.36602 2.644448 -0.36241776 0.48845178 2.0610473 -0.51608 3.1042798 1.9029531 -0.31925648 1.8414584 -0.25893265 1.2847333 1.737203 1.6798404 -2.7717237 1.8535669 0.9428633 -0.21608499 1.319814 -2.9596446 -4.002355 -1.3386171 -4.896344 1.7700199 2.9716833 0.16042206 -1.0434525 0.14638606 1.7442497 5.633341 -0.7026217 -2.312407 0.49341047 0.439151 -0.36682293 0.016391579 -0.024326148 -0.6056129 0.23379278 0.16533536 -0.44842666 -0.71893466 -0.40081048 -1.2155855 1.1272821 -1.00069 -3.1478868 1.5636199 1.6574117 3.3859744 2.6165714 -1.4606872 -2.4930723 0.4009798 2.335899 -0.9913261 0.93236625 -1.3223302 -0.69162023 -0.4437594 -2.6935358 1.5036132 -2.0193772 -0.05309611 -1.2315817 1.8050839 0.9295273 1.1605027 1.194572 -2.1413536 1.4823415 3.9712803 5.381199 -2.6753821 1.7842448 2.46776 0.4581746 -0.5176452 -4.8270855 -2.6972423 -2.9104483 4.600681 2.731236 0.67486435 2.0445783 -1.7354538 1.9224079 -1.3199921 2.9315794 0.7278643 3.9578123 -3.415097 0.38649595 -4.095248 -0.8095549 0.500767 -0.28135756 2.2728279	Propham is a carbamate ester that is the isopropyl ester of phenylcarbamic acid. It is a selective herbicide used for the control of annual grasses and some broad-leaf weeds and is also a growth regulator for control of sprouting in stored potatoes. It has a role as a herbicide and a plant growth retardant. It is a carbamate ester and a member of benzenes.
10229	-2.24179 3.3421366 -1.732297 -1.5744991 1.1366149 -5.9588675 -5.788017 2.8847558 -3.7133987 2.059212 4.520231 -3.7433684 0.36963275 6.431931 4.725608 -1.425024 3.2058768 0.864191 -6.987502 2.965538 -3.8552525 -0.8308765 1.3765537 -4.180051 2.6219623 -1.0829936 -1.5023612 4.9901466 -1.7607279 -2.4861689 -2.6251612 -1.4562571 3.1391087 1.1824586 -1.5009755 2.8399274 2.1276639 1.649723 0.3580013 -0.092055425 -2.0162723 2.3062572 1.8022981 -3.699334 -0.5302037 -1.2637874 6.9590244 -2.8764226 -0.11998033 2.225773 4.2310405 0.14600131 2.3553784 2.4894032 -3.6063845 -0.94088537 -4.3490195 -4.5386667 -4.3294225 -0.043967713 -1.1160935 1.2221289 -1.1115054 0.37005165 -1.6763445 1.554105 -1.8697917 0.3819326 -2.230964 2.6188974 0.11169252 1.895095 -0.62266946 0.8577435 -1.3984189 -2.0108452 -2.3449752 5.638943 4.4962378 6.196529 2.7500963 -2.609735 0.6253666 -0.82804644 -2.387925 -0.49773896 1.343891 -3.0445204 5.1477985 -0.76987916 -0.5185984 -6.6763515 -0.7182219 0.9474411 1.32729 1.1213404 -1.2427145 0.3854006 -6.694528 0.02904205 -3.348634 -2.969219 -3.8223794 -1.7146322 3.1551645 0.26430959 0.97823054 -4.4587655 2.3323627 -1.6197588 -1.8527895 -3.8003907 -3.7435248 -1.3793905 6.359876 -3.9135509 3.1248155 0.16570258 0.74288595 5.2086935 1.038599 -0.635884 -4.990071 -0.5033082 7.6674767 -4.9199033 1.3829548 4.680662 0.0092198625 0.2029329 3.9333413 0.9512099 -5.7124085 -0.7331848 5.5167823 3.6639369 -3.676305 -6.328716 -1.4594016 4.3833895 -2.6659536 -0.4174704 -0.4215343 4.1091356 7.945367 -3.7392695 -0.48512936 -0.46122244 -4.959609 1.5023819 9.010052 -4.965131 -10.794089 2.1566687 -1.8747563 0.8898562 2.3139658 -0.9462872 -0.6332828 -7.1881185 0.041963615 -0.8026492 -2.6859992 -2.741088 4.704287 -1.7929583 7.566981 2.504122 -2.2755182 -4.0796494 -1.5437328 -1.6917732 5.1571403 -0.9144088 3.5520816 -3.1430497 2.5708978 -1.3378325 -5.330277 0.111183494 7.4512787 -0.9424005 -4.879783 -1.3221883 3.112462 -0.22671117 -6.3159328 2.2606957 -3.0753891 0.24192993 6.651507 -3.0516658 -0.7615378 -2.0155842 -5.5195246 -1.6487949 3.9374285 -0.35787487 -2.5568419 -1.6088747 1.9787076 -8.869769 1.8656818 1.646352 -0.07145868 1.3665878 0.7062316 -1.7993838 5.9960356 2.0488439 -1.0621238 6.5715275 0.22754547 1.2771438 4.468617 0.90336114 -2.6553814 2.4009266 -1.4741836 -3.0095124 2.0612168 -7.545437 -4.145093 -4.530512 -5.634676 0.11243788 5.8476276 -1.3522649 1.1808544 -3.336494 2.4711053 7.518721 2.7912688 -1.00934 -3.3507 -0.49534613 -2.5480473 0.44213828 1.7116834 -1.5555645 0.6138129 -4.5410852 -2.9521096 0.14219894 -0.6930928 -1.6640829 2.55006 -0.054935884 -4.286408 2.349403 1.75144 4.88295 3.605813 -1.3680909 -3.6734498 0.1484972 2.6193287 -3.5259724 1.1411599 -5.8599315 -0.71835005 -2.237303 -5.73229 3.9860277 -5.8163624 -0.9227995 -2.8966446 0.66019785 0.6166892 4.748689 3.0437963 -2.2812173 1.0250715 7.9706974 8.267326 -3.355804 3.1865327 5.373891 0.46210498 -1.2662554 -5.891668 -7.3774457 -4.0890226 5.595367 2.7795577 -3.0815709 4.879681 -0.76276094 4.0525355 -0.07873708 1.1203198 1.8604436 4.74277 -1.7805377 2.056879 -2.1433508 1.524005 -0.3960482 0.76495445 2.8271508	9-phenanthrol is a phenanthrol that is phenanthrene in which a hydrogen attached to a carbon in the central ring has been replaced by a hydroxy group. It has a role as a TRPM4 channel inhibitor. It derives from a hydride of a phenanthrene.
91858588	-2.7676697 8.924293 4.727679 -0.06839886 0.6453662 -23.819376 2.5308506 -1.4898472 14.825555 4.5777783 -1.8035537 -6.3577285 -12.653319 10.897878 6.424601 -2.2629583 6.9520397 -9.80268 -29.570133 13.2309475 -6.8743896 -17.561594 -12.414343 -5.145935 -11.34792 3.3906262 1.5410644 6.778403 2.5505145 -6.3316274 2.7327185 -1.3801708 3.5005891 10.194464 21.385702 -0.98156345 -6.129726 11.336694 1.9226024 -0.31551486 -14.11853 3.6278975 -2.7851322 1.1824306 -3.0199034 0.20628211 -1.2615417 7.801495 -0.6056697 24.869051 7.634305 -3.5730538 11.66081 -0.28267974 17.729773 1.2511685 -5.379547 11.200255 -4.457633 -1.651506 4.500346 -8.810676 0.4209411 6.6667857 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621626 5.7291193 1.1642959 -8.070497 -18.998228 13.876264 -1.4168136 2.7526484 -9.8471775 -8.098569 -5.662954 3.1431715 5.575374 -1.7790229 11.053701 2.2501843 8.143002 -4.4674654 -1.2498723 -1.3259257 -1.0202206 2.2167058 -1.3435912 -6.009223 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690907 -15.67568 -0.009830318 12.539876 5.804917 -0.35735857 2.8706613 1.8010124 3.9824848 -8.510967 7.849776 6.359207 -3.129956 17.194715 -11.685909 -4.972696 5.4839735 12.363859 8.860177 11.313978 3.8626952 -13.79289 -4.4667645 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.93461114 4.1060457 -13.205128 17.996773 25.475788 5.8183584 6.91315 -4.150454 16.19768 16.069405 -10.216077 0.36928415 4.982234 3.7721028 25.00434 -6.244418 -9.959959 17.836979 -15.197036 2.8414674 11.312937 4.7747183 -10.966611 4.1883802 -0.89238644 7.1595297 21.604185 10.640278 21.880085 -5.749275 -20.186941 2.348158 -8.891603 -0.26268715 6.38454 -2.47151 33.420555 8.366241 -11.492623 -0.8515074 9.60824 13.641921 8.654389 -2.7280657 -3.7479196 1.8112838 12.680931 13.078491 -2.9099698 -0.79655445 -13.672089 2.506515 -11.8530035 -0.54112333 0.7833086 -5.5562134 4.542305 -9.978342 3.5980017 -1.7908063 7.2377577 6.4749513 2.5941606 8.333599 1.3906658 8.710759 1.6800828 1.0755742 2.2909007 2.3216932 2.475566 -0.87251 6.6466875 15.423354 6.6295047 -0.74061334 -3.9736793 0.9307989 -0.12691484 9.631725 2.8661907 -2.5883932 -9.815219 -4.7480407 -6.842365 9.293839 -1.4172683 1.2834575 5.0245347 -8.380707 -3.0995786 -3.2961931 0.7515594 11.088756 -4.177048 -12.4193945 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.9515665 4.4055433 3.213666 -4.0082607 0.6980284 13.389868 -0.7427129 -15.791159 -7.2667303 -5.493869 -2.839962 -2.1106532 -1.2566276 10.519647 3.6748147 1.8503069 -8.261327 -2.4552398 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128888 10.597988 -0.22893682 -17.344364 -8.135872 5.610282 -10.033369 -6.27443 3.0227146 -0.46489856 2.0203257 -4.4777117 8.769502 5.0593524 10.813045 -1.0066649 1.2385703 0.2820777 0.30472776 0.3435049 17.867342 16.917974 -1.1651942 -7.872504 7.916541 7.2979765 1.2602175 -4.6192713 2.0765831 0.21800825 11.184883 -10.191344 -7.7313104 -6.05657 14.5208025 4.8039727 3.2838 -6.484616 20.266367 -1.693293 4.509104 -16.371937 -2.149266 -5.132756 8.917708 4.057968	Beta-L-Fucp-(1->4)-[alpha-D-Glcp-(1->3)]-alpha-D-Galp is a trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. It derives from an alpha-D-Glcp-(1->3)-alpha-D-Galp and a beta-L-Fucp-(1->4)-alpha-D-Galp.
1004	0.57090247 3.2194064 -0.20877288 0.46784577 0.17775935 -2.6177342 1.3689462 1.7809551 1.1008818 1.2078333 1.599045 -0.98640746 -0.95929736 1.6777343 -0.0027098283 0.12269704 0.8240607 0.099705756 -3.3924236 2.5523036 -1.9275687 -2.2736847 -2.8157547 0.00038846768 -2.0755577 0.57022834 -0.3091281 1.0562136 -0.53306085 -0.29408213 -0.54498094 0.73143905 1.4350055 1.090984 2.0921044 0.8115139 0.661715 1.1407406 -0.22432017 -0.6862604 -1.6321559 0.91585565 -0.9346967 -0.7918208 -2.2464263 1.0222301 1.3723522 -0.47034723 -0.034441218 -0.65114343 1.6583073 -0.52006763 0.84849745 0.897838 2.1005154 -0.21207967 -0.36760432 0.17969349 -1.6417313 -1.4373422 0.71296746 -1.0339353 2.0814574 2.7402973 -0.3786269 0.5030163 -0.30180055 0.14215201 1.0187598 0.42003497 0.38815212 1.451993 -2.9790978 1.0486689 0.88400024 0.02193141 -1.5955626 1.1277623 0.04743938 0.32958782 0.32432535 -1.110363 -0.55963373 -0.27789617 -1.0583168 -0.42403623 2.24544 0.47327182 1.5411038 -0.47073305 -0.48860872 -0.64115334 0.7045951 -0.20832098 -0.81868005 0.15362385 2.6035156 -0.5990522 1.4444827 -0.057409063 2.0048876 1.4480648 -2.2226014 -0.7702766 -0.47612768 -0.8540551 0.06358746 0.6772584 1.5780058 1.707557 -2.0066104 -0.9957118 0.2803838 0.15322836 1.6670058 -0.64379543 -0.69027156 -0.6831484 0.7795043 0.65929544 1.4050272 0.47321323 -4.391051 0.37241203 0.4150601 -0.93933606 2.2014277 1.6603674 -0.50581104 1.8650517 0.6913194 1.3908626 -2.0972936 1.3583432 3.4667652 -0.27233142 2.639974 -0.20573963 2.638617 1.3594655 0.25629592 0.23963708 -0.00433895 1.3806518 2.8676758 -2.4702494 -0.8726818 3.0678723 -2.2305102 1.203843 2.5474741 0.23741743 -3.3634012 -0.036438793 -0.59818345 1.5615919 2.8103795 2.2422464 2.092662 -0.9621723 -0.62283075 0.5657037 -3.1192367 0.030849863 0.42308515 -1.5005417 3.6492476 0.11718741 -1.3598822 -0.8201231 1.1556417 1.9282572 1.8346933 -0.922316 -0.5175673 -0.6634843 3.2727199 0.9402772 1.3444585 0.83262473 -1.1217674 -0.70165 -1.3653399 -0.26792172 1.6635566 0.123327635 1.1032476 -0.82411146 0.27932912 -1.0859957 1.675188 2.3723185 1.3952023 -1.1251318 -0.7963134 1.7327005 1.5033866 -0.44307655 -1.9245663 -0.4987273 -1.7123692 -1.2753383 2.486118 1.3571181 1.271038 1.0640471 -0.2043769 0.65660334 1.7202835 2.5933957 0.90890396 0.77415836 -0.561306 0.14395836 0.19600442 0.21282727 -0.7299499 1.6013397 2.5836742 -0.16761035 -1.7633684 -1.0232091 -0.13206564 1.4756936 -0.5913826 -1.960666 -0.87450975 0.38433245 -0.6172976 -0.6517167 0.056334976 1.1890671 -0.7082224 1.1756164 -1.2913866 -0.67779315 1.1472303 -0.89997125 -0.8802825 -0.81698245 0.3175881 -0.059489653 -0.72247326 -0.2099337 1.9811791 -0.5465443 -1.3020678 -0.4972397 0.7532718 -0.46697274 0.72346306 0.28294104 -0.06386334 0.77303576 0.42510068 0.8253963 -0.14234777 -2.2112386 -0.38589543 0.8822879 -0.58050793 -0.5284839 -0.08038804 -0.11124541 0.9578802 -0.8621298 1.5751102 -1.1572908 0.22789112 -1.178836 0.08428136 1.3481567 1.1656077 -2.461763 1.8335674 1.8684709 -0.6378083 -2.413887 -0.34510252 0.37142357 1.2214085 -1.5354097 -1.613662 -0.22791462 0.7056509 -2.237689 0.795471 -0.654644 0.32919186 -0.23924148 0.32205275 -2.4153576 0.9069283 -0.9142736 -0.2903546 -1.0732759 -1.339479 1.153776 1.8198977 1.1746975	Phosphoric acid is a phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom. It has a role as a solvent, a human metabolite, an algal metabolite and a fertilizer. It is a conjugate acid of a dihydrogenphosphate and a phosphate ion.
72551574	3.7283795 8.557335 1.3208413 -6.0616827 -4.035575 -6.2608657 -6.543969 0.72935724 -9.917954 7.127259 13.128965 -5.686218 4.424837 2.6228614 1.7889404 -3.4206905 4.9334483 5.3142433 -11.589806 3.126236 -1.5417957 -1.8816257 -0.3744502 -8.5755005 -6.005802 5.3955684 2.9880104 12.020933 -4.373935 -5.9274807 -0.45577168 -6.8423862 -4.2868934 4.499262 14.428506 7.64113 0.6215966 7.930821 -1.0401424 6.1811957 2.3125508 -9.567547 -1.8933697 -1.1953509 -8.224772 3.3877943 0.19635844 1.311389 -3.8057833 3.695338 9.443808 5.7154217 7.6607833 6.3893666 2.5998542 -4.7853312 -0.9095871 1.2119652 0.5216463 -4.5277042 0.8118336 -9.434288 -1.2710822 11.472176 2.0918992 1.0338149 3.3582196 0.27751967 4.5808287 -11.474389 5.328438 -0.3968299 -4.7107596 0.02416423 -2.224048 3.7026353 -4.030389 8.046815 4.3846254 3.485078 -3.6677485 0.17291969 2.9660118 10.666508 2.3719535 -1.7533057 -2.7181797 -0.16240263 9.386025 -8.176784 1.0821227 2.0494475 7.4431663 -2.941484 -2.9875364 0.28984168 -1.2203735 1.4428921 -0.064199984 3.3165085 4.680214 -0.19027878 -5.2898192 -2.3157322 -7.5548034 5.0926013 -2.0069332 1.0985242 4.7728057 6.343367 -5.0983915 -0.32568276 -11.737025 -4.99288 -0.88979125 2.4365118 -8.311376 7.3946996 6.34833 9.08541 14.247837 -0.23399694 4.396552 1.5307559 9.184096 -18.202421 9.284436 13.747594 -6.0845494 9.510333 9.660731 -7.955832 -4.4737163 1.0434451 7.5376086 -4.8339553 3.1133435 -0.90098876 11.445149 3.7301574 -1.8941387 0.049582586 3.451379 5.23178 8.137862 -15.085495 -3.3712268 9.174375 -6.6882024 -1.6421574 -1.6601926 -2.634396 -10.997492 2.0458138 -1.6644365 0.76779723 -0.972136 7.984843 12.796772 -3.5148418 -10.197243 7.0010076 0.36914715 -5.436219 8.866078 0.7693685 1.6404713 9.469489 -2.7484298 5.3057575 -1.480328 7.246432 -0.74623454 3.3628454 -0.21929328 2.266223 10.795493 2.8169203 -5.6782384 -5.079966 0.92495555 2.7739775 -5.145443 0.29282147 7.0147543 1.6269677 -4.512876 -1.4328598 4.374219 7.4845223 3.0010688 10.6620655 1.3003943 -2.6194808 2.4918067 6.193425 7.066546 3.936371 5.785477 2.0434294 0.3708626 2.8948905 2.4448807 -0.2097336 4.124654 -4.7323027 1.1402693 -5.453991 3.9850752 -3.1756015 -2.8884995 2.277235 6.6960797 -8.786996 4.226383 -4.089325 1.8649495 -7.772851 5.210833 -3.7854548 -3.4852412 9.018303 -5.7014947 3.339772 -15.680073 5.100709 -7.7022867 -1.6157067 -5.278928 5.582533 5.5374103 2.1236007 -0.73889214 -5.345114 4.556654 -1.098927 9.662412 -3.8256857 -8.179272 -6.9338484 -2.5224385 -0.9376954 1.5026045 -2.949771 0.671907 4.903909 -3.8166726 1.2817819 -4.4712687 12.006325 9.81714 2.3968985 -1.2466542 2.8566034 4.45706 -5.790621 10.392772 -1.6732825 -8.701234 -5.400648 5.7344456 -4.3849344 -3.809377 -3.7019775 1.4643095 3.3537507 7.9615192 -3.6277535 8.603345 -2.9386656 -5.0370073 -1.3445927 -0.05220426 3.28113 -1.4719182 12.626765 1.2386692 2.9307 6.5423717 -5.195233 -7.67443 7.3805547 -4.063585 2.817474 7.8113995 8.243105 0.42403018 -4.7636433 6.845477 7.249958 5.2650175 2.106278 5.3559422 -2.435487 3.175692 -1.2796061 1.2979548 1.1889918 1.0323133 0.8400521	19-HEPE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 19-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion, an (omega-1)-hydroxy fatty acid anion and a HEPE(1-). It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 19-HEPE.
99188	-2.4327369 4.436103 -4.35587 -3.3786314 -0.3786255 -6.5087943 -5.5472155 3.4954667 -0.76738155 0.7317125 6.7951846 -8.367224 1.8126439 11.423605 5.842494 -1.4206475 5.207285 2.5595362 -11.103727 3.343482 -3.0722108 -4.848345 2.3222327 -5.5252166 3.247958 -1.5556028 -1.2800565 8.808092 -3.4197695 -4.5927515 -1.5627776 -0.22092266 3.859737 4.082312 0.030874066 5.212166 0.6916616 1.1529465 1.0771871 -1.802283 -0.4165523 1.4390635 0.9061208 -8.463795 0.8061032 -2.624511 9.862421 -4.6474032 1.2430205 5.4079742 6.778895 -0.50639176 2.7143342 5.048838 -3.3399825 1.1386924 -6.6979384 -6.3695927 -3.5492449 -0.6753789 -3.1809475 0.19358952 -2.9352243 0.30833277 -3.4663823 0.1756359 0.5538493 4.4513707 -3.6590211 6.6070375 3.7104855 0.24787587 -0.358011 -0.74250907 -2.3839762 -4.7300677 -6.6679587 9.786563 10.822865 10.9569 1.9607481 -3.9720135 1.205071 0.16355966 -1.2867048 -0.4760216 0.3431268 -4.6822205 8.989943 -4.492527 -1.9771266 -6.4428453 -1.6470388 0.80874836 1.5004141 3.0134249 2.1123548 1.0470728 -6.5876293 1.1099002 -3.1407347 -7.9453087 -7.9890504 -1.393807 6.848897 -0.001139598 -0.5596396 -5.1485558 1.8228209 -1.5636727 -4.3394737 -3.8550012 -2.911012 -1.8961523 8.023005 -3.5375261 2.9835455 -2.0194657 2.2443912 7.4828763 3.829617 -0.6575658 -6.4373536 -2.5163748 9.224957 -5.8866057 5.700904 4.905175 -2.38371 2.1005106 4.5623627 1.4055797 -8.837152 -1.6757222 10.193891 6.0982738 -2.113299 -4.3453345 2.341022 10.067096 -4.461061 -2.070456 -4.0255866 4.209081 9.670077 -5.751727 -3.1489267 -0.05288373 -7.6448817 1.4616953 10.631556 -5.327419 -17.122099 3.5929732 -2.450354 0.5455156 5.5367846 0.71562797 -3.3752787 -8.971947 -0.5577102 0.90591943 -3.7889805 -2.3379896 7.7829323 -4.0336013 10.495019 4.432274 -2.3635032 -5.7870555 -1.4172344 -0.6255483 6.119356 -2.5025628 1.5801398 -3.1636393 4.119044 -0.11739677 -3.5503743 4.4248514 6.944923 -1.5501442 -7.9811916 -4.160732 2.536209 -2.1641083 -8.331272 5.92043 -1.8399624 0.47135788 4.848278 -0.23179078 0.6021875 -1.0568082 -8.643716 -3.095039 3.7946007 -3.125468 -2.0190463 -1.2996271 1.9672956 -11.491326 1.956181 2.9954646 -0.42870453 2.6431012 -0.6253901 -4.68804 6.958552 1.7622628 -0.5193624 10.652568 0.9621002 2.3885632 4.4199796 0.63506866 -0.842312 5.255803 -0.8608696 -3.7501109 2.1023874 -9.866864 -5.498097 -2.511571 -6.9857535 -1.5448283 8.48341 -4.3065624 3.1752474 -7.189768 5.2892795 11.46359 3.9487653 -3.9054437 -3.5261192 -0.46045065 -2.9331362 0.5659684 3.2299066 -3.3252063 -0.982404 -7.9601083 -6.778951 0.27511978 0.1476284 -4.338857 4.9322047 -0.2834883 -3.4106565 0.86560273 2.689013 7.133299 4.5217752 -1.2564765 -3.589335 -0.75704044 3.6016724 -5.024278 2.0880895 -7.596317 0.29008216 -6.492557 -7.5060205 4.8215613 -7.1544003 0.6854712 0.8808601 1.071597 0.34613314 5.36547 3.7220728 -2.2300274 0.28575182 11.866723 10.302112 -3.053572 5.494811 5.814064 2.4361908 -2.3140712 -11.08896 -9.132349 -5.803783 8.351106 6.256477 -6.5242896 3.4034314 -0.30426097 8.416161 1.4617891 -0.58219 1.53823 7.59136 -2.330626 2.088211 -5.482025 4.4297957 -0.44690827 1.9157678 6.4422145	Tetrangulol is a member of the class of tetraphenes that is tetraphene-7,12-dione substituted by hydroxy groups at positions 1 and 8 and a methyl group at position 3. It has a role as a bacterial metabolite. It is a member of tetraphenes, a member of phenols and a member of p-quinones.
76969562	1.7669265 10.801185 -1.6867658 -3.8787637 0.06417324 -5.548457 -8.140337 4.814297 -6.891112 4.090366 7.2158885 -6.3244295 -0.9911024 9.076118 1.6189318 -1.4190271 4.517164 2.4871418 -9.340161 6.1813045 -7.582142 0.91404945 -7.217012 -6.9505286 -3.082692 0.11607763 -1.0917516 10.913891 -3.1105387 -3.2540545 -0.27411315 -0.33758593 1.8019289 3.2138178 4.050065 2.885845 4.3640585 2.482829 -1.9505635 -2.109838 -6.7775097 1.7707425 4.076329 -4.0427856 -6.134719 -1.8477619 8.412071 -4.733798 -2.3103492 1.0047895 9.05085 0.3565607 2.4245384 1.5529659 -1.6355984 -1.0294898 -1.9973708 -3.1264968 -8.050149 -2.0067031 1.6598012 -3.365942 0.7820541 7.9896383 0.47687906 3.6026626 -2.7675009 -0.8733184 1.4149117 2.7107162 -1.613088 5.121726 -4.751313 0.72994643 0.15460974 -0.83189535 -2.8661857 10.911863 5.160428 8.039684 -0.054831475 -4.2972817 1.1209632 2.4839003 -1.5930285 -4.6778574 5.7105327 -2.906965 14.02199 -4.074033 -1.5369326 -7.7795353 -0.27529866 0.42272273 -2.0724015 5.5739217 -1.4814168 -0.8415189 -5.633084 1.1073039 -0.10766068 -3.549466 -8.107719 -3.9925299 2.4411964 1.1951907 -0.25659508 -4.163355 1.7937424 4.2821345 -2.8897617 -6.380662 -4.520477 -1.0205013 9.253811 -5.307287 1.9089277 0.38933015 2.868908 6.620323 1.4593201 0.64434904 -10.553454 1.0522845 8.751223 -9.720024 7.779357 8.417507 2.483508 3.9547408 7.483712 1.656133 -12.272614 6.705776 9.974308 2.5536 0.8836452 -4.2977433 3.716753 4.771329 -2.0251443 0.28146935 1.5765895 6.6997433 11.614355 -8.934562 -3.1833537 7.588538 -7.0231047 4.493728 9.644492 -4.6150646 -13.320948 1.4198866 -2.7025337 0.8900701 4.9797277 3.182924 5.5285497 -7.8830047 -3.4217339 -1.2171227 -10.605929 -4.771134 2.6025932 -5.337325 14.765171 4.7317348 -3.0572255 -4.1448226 -1.7619456 0.13668825 8.13159 -2.991394 2.4468105 -4.1669087 5.071592 1.6721301 -7.7660885 -1.1804665 7.677829 -0.36550733 -6.248637 -0.03147511 7.181089 0.8658949 -2.1791654 2.6100144 -2.7298932 1.6408195 8.548625 1.3890363 3.0130172 -5.2860193 -6.7887263 0.27004558 2.711319 -0.3427956 -2.132177 0.5811642 1.5175459 -8.597009 4.349697 4.875113 3.8114634 3.2397645 1.5747173 -1.7914428 5.532701 7.614965 1.0959358 4.2750783 0.563271 1.5358863 5.613692 0.562747 -2.6832678 1.1601518 2.0567293 -1.4676309 3.5964606 -9.78117 -6.134024 -4.0334725 -9.002999 -2.589656 3.5962362 -2.5450587 -1.9644935 -1.0686125 -0.9798179 6.5780044 1.88164 0.043409884 -1.5390748 0.19844608 -0.8588054 -0.3707519 0.77317333 -2.7303514 -0.782243 -5.8147826 -4.9806795 -1.0043265 -0.5928326 -2.3625739 1.3752538 -0.030502332 -4.6086693 3.3747077 4.717666 6.867381 6.8941913 -1.2608682 -4.429744 1.5945929 3.9250658 -8.561907 -0.8810308 -6.7017465 -3.5179577 -1.2510276 -6.154066 3.1996868 -4.925104 -3.6147585 -2.128774 -1.3782462 2.9741127 4.7367105 1.6115932 -0.5126606 1.2928747 4.29863 13.859684 -3.1251166 -0.6039308 -0.44786274 -2.740638 -2.2868178 -7.0425024 -9.6639595 -9.681012 5.7835274 5.5516424 -5.22685 4.7228947 -2.9193656 5.3199916 -0.5434161 2.6212234 -0.5649454 8.039702 -3.761457 2.169733 -5.732485 -0.78676254 0.969723 0.26294777 6.516764	(S)-benproperine trihydrogen phosphate is an organoammonium phosphate resulting from the formal reaction of equimolar amounts of (S)-benproperine and phosphoric acid. It contains a (S)-benproperine(1+). It is an enantiomer of a (R)-benproperine trihydrogen phosphate.
4266	-1.1640962 1.5799537 -1.0272447 0.10882221 0.56183815 -1.1914991 -1.3775926 2.1866274 0.49447024 0.09195886 0.37541506 -2.2686656 0.3348366 2.5770812 0.002362892 -1.0869112 0.5446365 0.44202667 -4.551096 1.3415103 -1.6549873 -1.9110813 -1.5056508 -1.9457872 -0.3882929 0.29227015 -1.1714113 1.2204679 -0.8741064 -2.1830077 -0.17813678 -0.5722149 2.311365 2.0624034 1.0826619 1.2700812 0.23313965 1.3638641 0.3679931 -0.59973437 -0.11403477 0.17192107 -0.1541079 -1.4505036 -1.9060149 -0.22014281 1.5310521 0.11670402 0.020253211 1.6258082 1.4284488 -0.27899963 0.7981951 1.4999456 -0.70265436 -0.5417617 -0.4545694 -2.8059618 -0.77425116 -0.8860789 -1.6923167 0.07545282 1.1648941 1.0709863 -0.9034113 0.5448003 0.48754004 1.461471 -0.22993466 0.7161548 1.0416689 1.1977298 -0.9930526 -0.22848836 -0.9186185 -0.33682576 -1.558126 2.7043269 1.9890717 2.8289177 -0.48650762 -1.6995517 1.0380132 1.1893014 0.2078924 -0.25003815 0.95343 0.5284531 2.813599 -1.4853866 -1.1064914 -0.8285815 -0.18111788 0.24919441 -0.8224908 0.09466291 0.7239413 -0.69783324 -0.73206234 0.62024766 -0.524928 -0.4086511 -1.7778151 -0.41888225 1.5499268 -0.24895999 2.007475 -1.0128379 0.60115093 1.1747916 -1.5657924 -1.064575 -1.4572308 -0.25180233 2.2609742 -0.6486736 1.1584198 -0.93095344 1.2795426 2.5585628 1.1708567 -0.29113427 -3.561857 -1.3155689 1.6861272 -2.5535798 3.010806 1.9309305 0.27105185 1.8280684 2.8030539 -0.7169852 -2.0125823 1.6717529 3.938332 1.0018476 0.06891405 -0.23478517 2.4691837 2.98102 0.07788347 -0.41918534 0.3123934 2.3406482 3.4384313 -1.7814988 -1.3857561 2.6443124 -2.839368 -0.085236505 2.800221 0.04513204 -4.0601025 0.010110121 -1.4874338 0.85649866 3.4809122 0.87900114 0.71483 -2.4696372 -0.5470772 -0.03188838 -2.6290052 -1.2361286 2.291416 -2.2139726 3.7625384 1.9469457 -0.8705832 -0.33767447 -0.26999384 0.13924852 2.3571882 -1.6414001 0.92120826 -1.0084229 2.2905822 0.3429852 -0.7974283 0.32643917 1.0236204 -1.0784698 -1.9137455 -1.4663541 2.2165585 0.015467405 -1.2009676 0.79762053 0.8382795 -0.45907348 3.1185243 1.2122749 -0.026993722 -0.122949935 -1.6633927 0.65485 0.5083483 -0.08451016 -0.3834796 -1.1428772 -1.175378 -2.9450107 1.2296271 1.4242727 0.5241051 0.2906649 -0.075671434 -1.4700493 1.0422251 0.6331621 -0.11487483 1.8274002 1.048322 -0.10647467 1.6945294 0.94030684 -0.44914934 1.6982973 -0.41712534 -0.13205203 0.4978066 -2.995812 -1.8438121 -0.06451105 -3.3322487 -0.95861715 0.37299782 -2.0171106 -0.17695095 -1.9162883 0.21247552 2.6879387 0.53716797 -0.17888895 -0.9376794 0.08837652 1.4441746 0.8417855 0.5801208 -0.2923328 1.2638196 -2.264213 -1.8588386 0.5781769 0.9081018 -1.4144149 1.6711538 -0.13747668 -0.91390437 0.16706668 2.3702807 1.2797812 1.0452895 0.7580585 -1.0397687 0.63594484 1.2072659 -3.261039 -0.15445676 -1.938106 0.03497091 -1.314389 -1.6807183 1.1292912 -1.2917706 -0.71911454 0.3486775 0.16444322 0.8714574 1.3308696 -0.021896295 0.22225817 0.42018965 2.1872642 3.0776281 -0.6312643 1.5361134 0.49916553 -0.026506424 -0.50170475 -2.1271343 -2.933646 -1.5605142 1.352177 2.68262 -2.108302 -0.09043482 0.1418752 2.233593 0.16704412 0.6220863 -0.3108499 2.66049 -1.2387627 1.2941461 -1.8576912 0.8904599 -0.20474085 -0.21608089 1.275656	Muscimol is a member of the class of isoxazoles that is 1,2-oxazol-3(2H)-one substituted by an aminomethyl group at position 5. It has been isolated from mushrooms of the genus Amanita. It has a role as a fungal metabolite, a GABA agonist, a psychotropic drug and a oneirogen. It is a member of isoxazoles, a primary amino compound and an alkaloid.
52921671	-3.6783628 19.471958 11.309149 0.5616721 2.7702231 -48.96277 4.6286488 -1.4041513 30.642307 8.683475 -3.3300626 -13.269918 -23.920723 19.921669 12.676858 -6.2338643 12.586869 -18.895737 -59.556816 27.420612 -13.115046 -34.432568 -25.812542 -12.026186 -24.304337 7.0341787 4.193628 13.437493 4.471568 -13.101875 4.385231 -2.4587345 8.242595 20.784517 42.73266 -1.3899003 -11.332751 23.736803 5.1402802 -0.67406857 -29.115372 7.7294354 -5.1293235 3.6215184 -6.7720466 1.5285703 -1.9774951 15.587799 -2.119961 49.988094 16.138594 -6.915326 22.803225 0.77572733 35.993862 1.6853135 -9.768977 21.308167 -8.756443 -4.0271983 9.135639 -18.42906 0.24461985 13.608683 -12.782392 -2.3508039 7.9978 10.564262 -3.5305178 -20.395285 1.9763412 11.4898615 -19.404305 12.353061 2.807473 -14.662212 -37.815376 29.014534 -4.9672585 5.11786 -18.40614 -17.522125 -11.081551 5.4894505 10.980116 -2.9466782 23.201164 6.5991783 16.945007 -9.907853 -1.7570851 -3.063733 -0.95566607 4.67623 -2.0430124 -13.300685 20.526274 8.260287 0.45106345 -8.6123 21.428173 -1.1048623 -32.41347 -0.53075 23.42945 11.54939 0.9343471 5.491937 5.067242 8.552971 -15.836964 15.517469 12.6682825 -6.5296535 35.38888 -22.494774 -11.7307415 10.114578 25.865957 18.01286 24.124832 7.233907 -29.979778 -8.9370165 12.409665 -47.620068 35.674328 18.127209 -30.417599 18.645863 -1.4315735 8.265243 -25.128834 35.294525 52.533585 12.297652 15.157214 -7.414119 32.47385 31.900852 -20.280933 1.5531106 10.526568 8.152789 53.190247 -14.627478 -19.95336 37.028954 -29.894026 6.6851807 24.607365 9.514 -22.077051 7.6536145 -2.1234016 17.46 43.144287 23.301596 45.176197 -10.437822 -41.608803 3.6132967 -18.645573 -1.218852 14.162913 -5.6389446 68.91464 16.394262 -21.93504 -0.55280924 19.192192 25.908997 19.175228 -7.9964395 -6.8469157 4.386152 28.16892 26.212595 -5.9773893 -1.2685065 -26.892992 5.812556 -24.16835 -0.8942555 3.5936184 -9.782364 10.544473 -21.738565 6.4100204 -4.406645 15.372715 12.95526 4.7474036 16.634016 2.0791557 19.414185 2.7986727 2.490535 4.3203745 4.7183805 3.3295028 -2.6271873 13.337793 30.651678 14.049251 -2.8914847 -8.501926 0.8317171 -1.4948362 20.305386 6.003768 -5.59318 -20.480278 -10.010767 -13.760461 19.510616 -4.7105613 1.7827798 12.22271 -17.589598 -6.3891244 -6.132224 0.8586695 22.349213 -8.373817 -24.938204 -23.933786 4.55271 13.696118 8.334539 2.2631807 5.758581 9.118606 5.767947 -7.2270546 2.1504247 29.36412 -0.9714734 -32.084145 -14.611318 -10.386183 -6.956002 -3.0064638 -2.9923456 21.792736 6.778836 2.655008 -18.05973 -4.762568 -5.131324 6.945845 7.987522 -16.15726 13.657038 18.569239 22.606537 -1.2219856 -36.54033 -17.916254 9.3499975 -19.24008 -14.016529 7.422044 -0.9938867 5.08169 -11.103536 18.440695 10.190511 20.625439 -2.703469 1.8079503 3.3203166 1.2629029 0.32653573 37.247826 36.545567 -1.7527388 -16.93688 17.158323 14.704224 4.837009 -9.975496 2.9676182 -1.2065288 23.46535 -20.903664 -14.819316 -12.190562 28.736383 9.115281 7.54136 -12.565399 42.013027 -2.009108 11.769083 -32.215088 -4.847831 -9.970005 18.908043 9.287149	Alpha-D-Galp-(1->2)-alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp is a branched hexasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively.
122846	-3.8035545 6.46424 -5.2914543 -2.8714476 -5.156585 -10.5686245 -1.8013841 -1.594866 5.405531 3.8694232 11.338186 -10.6974125 -3.5938168 19.406994 10.67434 0.20796655 12.65891 -2.0452924 -25.226807 10.749236 -2.8064277 -15.533939 -2.2725222 -3.77161 -4.3944187 0.44792205 -2.00837 16.255947 1.240662 -10.183745 4.1125393 -1.3961778 1.5409442 12.290705 12.805772 2.6516342 -4.6621118 8.976667 -0.5681621 -6.038635 -5.085656 6.9838595 1.5303748 -12.75606 2.6416771 -6.2639117 6.5696516 -5.470198 3.4033978 13.272788 9.8254 -7.5078654 8.5723505 3.615425 5.2813773 8.052744 -9.242259 1.2043449 -7.0355463 -2.997458 -1.5848296 -3.1749878 -4.811988 13.764599 -6.6076617 -4.675657 5.5839524 8.434628 -2.9477274 1.8293517 -1.2595286 -0.7283752 -9.173554 2.6493585 0.11740081 -6.4196744 -14.32127 17.767601 11.618209 15.182012 -6.0623107 -5.157996 -2.016514 5.5613065 2.978948 -4.2455792 2.318012 -8.309887 15.5198145 -6.211443 -2.0125782 -2.623916 -2.997961 0.7502401 -0.3310092 5.236371 5.280986 4.189295 -0.98920834 -4.1912394 5.180233 -15.095651 -13.430356 -0.7345997 12.48665 5.3061733 -1.5253596 -9.852373 -2.1445658 4.0187964 -10.545775 0.7586504 -2.2844324 -4.48279 15.197625 -6.854681 1.0932242 -0.37441412 6.132712 9.62256 7.968104 3.6051188 -8.44265 -1.4197246 13.003896 -18.64868 14.743698 6.353873 -10.333352 8.69501 4.5257998 1.4046916 -18.677448 8.061487 20.130924 9.181097 3.2817404 -2.537007 11.182481 16.766914 -9.063747 -2.1496177 -6.7939157 2.2500896 14.32486 -9.060484 -8.423434 6.7679586 -12.938441 1.5524939 9.392352 -1.8754336 -22.905325 7.4292593 -2.6243448 2.6885579 13.17205 3.9729352 4.457785 -12.831891 -9.818118 2.6587114 -6.9637995 -0.39689246 5.887843 -5.5251956 25.026016 12.914873 -11.905779 -6.3218718 4.198672 8.9514265 7.349505 -0.6063368 -1.993265 -4.4730945 6.910665 7.5496693 -4.608506 4.6432824 -2.3942707 -0.7896059 -13.315885 -4.47277 2.5639641 -6.3719044 -11.174037 7.1473956 1.4345564 0.24826275 4.4255776 3.95945 3.0806515 1.1840961 -1.0464813 -1.3192894 7.380005 -5.7210207 1.5195923 3.8703923 5.4820867 -7.459771 5.1830316 10.25194 4.3582783 1.3116336 -0.20744261 -1.5307143 5.5350347 5.753655 0.16918284 7.3518505 -2.6470134 -5.451613 2.7659647 4.0907645 0.9834802 8.725388 0.76858103 -1.3175162 2.7423778 -12.548971 -2.7084603 3.633649 -8.145016 -8.121828 2.474342 -2.7462614 4.477707 -2.4943933 8.226611 12.066904 3.7010837 -3.3357394 -4.181822 1.9464502 -1.2605205 -1.604199 -5.646716 -9.944938 -3.4127054 -5.865859 -8.107251 0.5005262 0.05806229 -3.5598862 3.7647777 -1.445278 -3.4738452 -5.3165026 3.039223 5.4209957 1.6589108 5.686043 0.97733927 4.396612 3.4674318 -10.961905 1.690662 -1.7108507 -6.208182 -6.5637274 -8.188488 1.9612863 -5.0533853 -0.57207024 4.3499722 2.4371567 5.0469246 3.871851 4.2096305 -6.147652 -0.24613236 13.480416 15.387706 -1.590107 4.119463 5.5357804 5.1154695 -3.0821757 -17.461594 -10.601942 -7.893828 11.9978075 9.272611 -10.916513 -0.86959183 -2.0879757 14.286311 4.339265 0.5353745 -4.916304 18.837955 -2.0687258 0.61665887 -15.097368 4.4605894 -2.6145666 5.7477884 10.784153	Nothramicin is an anthracycline antibiotic isolated from the culture broth of Nocardia sp. MJ896-43F17. It exhibits significant antimycobacterial activity against several drug-resistant Mycobacterium smegmatis strains. It has a role as an antimycobacterial drug. It is an anthracycline antibiotic, an aminoglycoside, a deoxy hexoside, an aromatic ether and a tertiary amino compound.
18730	-1.7612932 5.1093817 -4.275466 -2.2635393 1.2928655 -9.621779 -8.330985 3.4971445 -3.2582595 3.165967 8.560508 -10.944438 4.188623 10.646896 7.7305965 -1.5478055 5.8094463 3.2468622 -13.39854 3.9933822 -2.6832795 -5.2645493 -1.224215 -6.722929 2.5828338 0.047518853 -2.6799457 9.709976 -4.608485 -7.799287 -1.2471678 -3.3026905 4.230459 5.8384843 -1.2059115 4.285531 0.8317763 3.5554705 1.0383313 -3.417239 -3.2200525 2.428328 3.5540075 -7.9437017 0.47637635 -5.662209 9.846107 -5.345606 -1.4611092 3.809996 8.507214 -0.9434953 5.0546446 6.1403813 -2.8537083 2.0604846 -9.308694 -4.4923196 -3.043837 -0.62914014 -0.6693029 -1.7560161 -3.9559746 3.3058627 -0.63275635 -0.6052506 1.5408113 1.0760056 -4.108848 6.03766 3.4593031 -1.4848415 -0.03269857 2.2157469 -2.2827063 -4.546569 -7.1982894 8.7866535 12.423441 10.590312 5.7032337 -5.323064 0.16964698 4.105718 -2.2941523 -2.651115 1.8435684 -3.6528363 11.136226 -3.2642379 -0.47284275 -8.1482935 -4.237046 -0.71045667 2.2794223 2.5722718 2.5659263 -0.6334143 -8.175439 0.52995694 -3.4149535 -6.8530965 -9.121002 -0.87019706 6.3942723 3.421048 1.1513898 -7.331036 2.0193686 2.639725 -6.692829 -2.0572014 -2.3828273 -2.8026707 8.947641 -2.7592432 3.2386887 -2.3206818 1.7754325 9.45804 3.6847098 -2.3982565 -6.0045485 -2.624705 12.98473 -8.371746 6.7945137 8.158538 -0.45199832 4.321419 3.6116674 -1.2758299 -9.286675 -0.17031851 10.33824 5.0770116 -3.1104128 -5.682379 2.0691495 7.763464 -3.5222857 -1.1693511 1.8150702 2.9349523 11.126968 -6.6594486 -5.0615864 1.1147122 -9.032604 0.25362554 10.686527 -5.760212 -15.01503 1.9980589 -1.3298445 0.6349705 4.066938 0.27298492 -2.0462286 -7.0776997 0.5252034 -0.7208555 -4.36034 -3.0009882 8.344824 -2.523896 14.247098 4.5404463 -4.698831 -8.972617 -1.547351 1.5638071 9.200205 -3.9289315 2.9826066 -3.027725 6.1358 -0.059092466 -6.7849708 5.2505865 5.0856867 -0.78640604 -9.988075 -5.556144 4.9269204 0.5593452 -10.580932 4.813559 -0.5371023 1.6807736 11.090348 -2.656727 -0.70112574 -0.1952405 -8.078533 -2.8847773 7.110413 -2.5505462 0.14582539 -2.6964667 3.1061625 -13.904465 2.8098567 3.7323735 2.3722966 0.65147525 -0.26994234 -5.3554735 8.736658 2.6475546 -3.0441978 11.756844 3.3950405 -1.2608112 6.503864 2.1012206 -1.9065696 6.2296653 -0.5591515 -3.870541 4.988608 -14.733029 -7.3015466 -4.2373934 -8.042586 -1.0337168 9.382753 -7.2361746 3.7381232 -4.248209 5.3654294 13.468059 6.040169 -2.97162 -3.9395602 1.0568566 -3.9286482 2.2350175 -0.3995742 -4.740673 1.9829569 -9.976534 -7.8787446 1.7589096 -1.7224631 -4.5835886 6.9850073 -0.64034927 -5.2780766 2.6326134 3.3216312 10.0914135 5.5438933 0.99454975 -5.1397443 0.5920616 4.3960447 -4.8953133 -0.51802063 -9.636848 0.7882839 -5.920941 -7.169353 4.039106 -10.5144205 -1.4311739 -0.24602488 2.3430095 1.1432604 4.9483175 4.10889 -4.627005 -0.05199501 16.344296 13.311273 -6.5707493 5.826379 11.602823 0.9174339 -1.3205459 -12.575963 -12.39687 -7.744231 9.709261 7.777937 -4.710162 2.5969343 -0.9375876 8.672831 1.3585141 1.0418911 2.5368378 10.777414 -2.6627488 3.794139 -5.9355693 4.8329663 -1.5003691 4.2141223 5.821361	Fluorescein 5-isothiocyanate is the 5-isomer of fluorescein isothiocyanate. Acts as a fluorescent probe capable of being conjugated to tissue and proteins; used as a label in fluorescent antibody staining procedures as well as protein- and amino acid-binding techniques.
11515538	2.3829331 6.2912025 0.9570573 -6.987316 -0.437634 -5.178595 -4.4962897 3.1050992 -8.798974 6.1642823 9.556643 -6.42334 4.032542 -1.4066564 0.87292016 -4.777315 3.5429955 5.3533363 -10.537845 2.7519135 -2.640326 -3.4843247 0.099954695 -10.639757 -3.996362 6.5075984 3.2058477 9.319228 -5.132303 -7.134444 -0.12423835 -5.7216125 -2.0596304 5.965615 10.12111 7.6301866 -1.1283175 11.291688 -0.0948157 7.8618245 -0.58966905 -7.8965583 -1.4858471 -1.4459231 -9.611467 2.1337686 -0.75411856 2.1646652 -2.8617976 5.5854535 8.017076 5.3486648 6.83545 6.5883102 3.6487732 -5.480853 -0.008456528 0.65984124 0.5764681 -4.52486 0.29384702 -8.661978 0.91250736 10.96282 2.8044229 1.137337 2.0629072 -0.0071724057 4.153509 -6.585107 3.4223142 -0.8370143 -4.6505547 2.699712 -1.4269738 1.4859517 -2.8186886 5.955196 3.297782 2.1645381 -5.0247154 -1.6123258 0.810969 9.81619 3.180475 -1.2286725 -1.544627 0.8825821 9.985302 -7.327451 2.0041153 4.30369 7.1662827 -0.24549869 -1.0147839 -0.9643258 0.23309323 -0.041135244 1.7198663 4.314893 4.254096 2.0744615 -5.7844596 -1.1557901 -7.038633 4.6921425 -1.156607 0.38130814 3.5942347 7.9766164 -5.3796735 2.14406 -10.129317 -3.8058496 -0.3997511 0.68109155 -4.893077 7.026255 4.495946 9.139939 11.851986 0.5643052 0.44916347 0.1755003 7.688873 -16.215174 8.971346 12.233728 -3.4008272 9.484481 10.285047 -6.555103 -4.3233013 3.5064077 7.8951106 -3.8519108 3.3638794 0.6817211 13.658778 3.0596325 -3.256118 -0.28614196 2.8232367 5.6566324 9.187617 -15.123515 -4.230649 9.755353 -8.271928 -0.4561791 0.7849905 -2.3725462 -8.78358 2.7610784 -3.3254879 1.6668351 3.4425073 8.892817 14.011223 -3.202879 -11.845206 4.3522573 -3.2999544 -5.6280704 8.5680895 -0.5008061 4.224382 9.847726 -5.038468 5.157259 0.47370204 6.4845057 0.53234375 3.4257834 -0.39756146 0.93564796 12.38122 4.6897063 -8.862236 -7.2248554 2.180605 1.7332685 -4.8523974 1.5407076 7.94491 3.4472535 -4.148022 -0.8494656 3.955176 7.61671 3.188918 10.411716 0.1567252 -1.8915764 0.8469448 4.199196 5.5868564 5.3566613 5.770636 1.5873024 -3.1489363 0.6938507 2.5985093 2.0882897 1.229229 -6.1699247 1.7499404 -2.3071847 2.5780854 -0.6569557 -3.1205103 2.513883 6.704614 -9.051287 4.542531 -2.5550454 -3.1417873 -6.1677513 6.248827 -3.3913696 -3.171584 9.694184 -6.6211333 4.5292435 -15.529331 4.3621736 -6.358568 0.51070523 -6.336918 5.263026 2.8991745 1.2385397 -4.113524 -5.964065 2.4415627 1.4348472 9.734735 -1.6748625 -6.467275 -3.4751 -1.165214 -1.5475248 1.3427565 -1.6679194 0.48141646 2.5149577 -0.4661454 -0.7606105 -4.7745275 10.215145 9.724426 1.2299082 -1.7598892 1.8971273 2.3501253 -4.822078 9.856967 -3.5182207 -7.536725 -6.2236757 3.7492225 -6.6312723 -3.7625265 -3.530078 2.183698 1.1581298 5.2590156 -3.539609 8.614918 -3.4491274 -5.6711383 -1.7440826 1.9644365 3.5920465 -0.63078433 10.041086 -2.7559657 0.3573184 6.0079646 -4.4943724 -7.327179 4.9755845 -1.5618055 0.7205415 7.690176 6.0476446 1.4047029 -2.8503215 7.2147026 5.4036055 7.5108075 0.083178446 5.741862 -0.5480963 3.146168 -4.1430182 3.8986132 0.88656616 3.1670237 3.357063	N-(9Z,12Z,15Z)-octadecatrienoylglycine is an N-acylglycine in which the acyl group is specified as (9Z,12Z,15Z)-octadecatrienoyl (linolenoyl). It is a N-acylglycine and a fatty amide. It derives from an alpha-linolenic acid. It is a conjugate acid of a N-(9Z,12Z,15Z)-octadecatrienoylglycinate.
13961955	-7.6761827 7.625189 -0.18258941 -5.2729707 -3.4384227 -15.502821 -20.365992 -9.7168045 -0.527167 4.2877803 27.374348 -26.096485 1.1170487 41.725853 15.367445 1.9112163 15.53067 3.3767135 -29.941269 23.323399 -3.3675132 -4.8179493 1.7464743 -20.888046 -9.579691 1.830426 -8.533522 38.10077 -7.6650696 -2.7587824 12.705865 -8.625687 8.731819 16.75301 8.442855 7.989643 -4.71968 13.927566 2.9563541 -8.250788 -3.1365383 9.629552 -6.8940115 -21.702188 9.15921 -28.998512 16.191591 -21.60569 12.1993885 14.627001 16.33783 -14.361106 13.168056 12.101938 5.8046446 5.1917357 -8.060983 -3.5506759 -12.235054 -9.518216 -13.476994 -11.343613 -16.36099 27.862116 9.620233 -14.440612 3.3650682 -4.213493 9.262758 11.240431 2.6003757 0.30718833 -5.278334 6.793268 -3.770134 -7.899774 -28.260342 37.582996 21.45233 21.960224 -7.832389 -12.495743 -5.8633475 3.5876431 8.571435 -4.598671 -9.429894 -10.688433 47.2821 -12.679332 -10.09699 -5.1146946 7.0511684 0.9550071 6.1520295 7.5857472 10.72806 0.9008416 7.80199 0.5956267 7.9373612 -23.828651 -19.442146 -9.086098 -4.181183 16.597519 0.7055586 -32.40405 7.120517 18.477596 -12.345452 -1.6031008 -20.2382 -1.2201818 17.67739 -4.0910053 0.69641185 2.1858006 6.560735 8.494986 19.149595 3.1095316 -6.8607044 -0.83283186 24.022804 -39.74052 28.89595 13.291639 -15.461489 17.192732 12.865999 -3.348721 -26.752102 13.659799 27.866964 14.912276 4.897897 6.5358076 17.493565 19.109253 -22.276464 -0.8624091 -12.074386 5.00745 23.438026 -29.667414 -6.763419 7.7822213 -16.188469 11.674459 12.651227 -4.481632 -32.68307 7.560479 -8.344427 15.145859 18.871696 6.5373955 21.02175 -19.190592 -29.893923 3.4347053 -13.569296 -10.124587 24.005337 -11.703021 26.270405 26.42925 -13.371111 0.7607289 16.118614 12.420774 11.492793 1.0365334 5.1342874 -6.8670273 14.601477 19.596523 -20.849165 -3.388538 8.707009 7.1717854 -16.121647 -12.748901 17.280783 -8.248498 -15.633585 13.304179 3.1289372 12.959028 4.485635 3.3135223 9.905391 -2.8891382 -8.993292 -3.3030648 5.8463016 -5.8864803 6.019989 1.8489683 5.0777082 -8.4825945 13.952563 13.056172 5.1397033 -3.3303733 -8.033868 3.6884363 3.0554216 14.8792 -14.832226 4.262521 1.7182441 -11.602598 8.395839 6.2021904 -4.648319 9.774002 6.9252496 0.66753525 16.962763 -16.035353 -17.036377 4.9949737 -25.655704 -12.006945 18.810198 -4.5703473 -2.3151562 -6.8928533 14.428744 25.68974 -2.1789505 -16.584686 1.9838134 11.180406 4.040672 1.6795986 -8.60483 -1.301385 -0.36643997 -10.964481 -3.9141185 -5.61431 1.1302218 -1.9294063 14.244155 -0.09458718 -4.3964653 1.6788739 -4.9679904 13.574909 18.584192 -5.5936594 -7.6996136 -2.0586069 6.7782426 -21.325329 2.825319 -13.16725 -7.719689 -14.416372 -10.292609 4.942088 -9.706836 -1.6587414 -12.714988 1.2363795 2.5244155 9.163954 0.747786 -16.990307 10.105563 25.320164 27.863354 -6.116299 6.999307 4.341118 8.093846 -8.521514 -34.589386 -15.958595 -33.352184 14.2380495 22.305784 -9.194911 18.02072 -4.2523475 15.920889 -2.8268394 7.976779 3.7607884 29.012321 -8.425516 12.403942 -17.631815 -2.9135811 -5.511672 6.114854 25.34972	(1S,2R,1'S,2'R)-doxacurium is the (1S,2R,1'S,2'R)-diastereoisomer of doxacurium. It is a quaternary ammonium ion, a diester and a succinate ester. It is an enantiomer of a (1R,2S,1'R,2'S)-doxacurium.
46173187	7.8886027 45.110733 11.542531 -25.506468 -4.739759 -64.77389 -1.6359172 18.941412 10.373304 19.973686 19.054146 -34.889576 -18.41539 2.1335528 0.7854642 -8.478786 15.28951 0.5064318 -82.60345 37.96903 -35.57878 -61.281635 -32.163563 -47.37369 -27.779625 25.976116 15.950314 43.699715 -14.459031 -32.118767 12.178813 -28.180573 -4.486291 42.04182 56.749115 20.23585 -21.167103 65.96708 -10.760805 18.723017 -39.5158 2.1747868 5.5588512 -9.786006 -41.626354 -4.590541 -9.547238 24.750563 -16.220736 61.02317 43.88563 4.076977 34.426174 21.741484 39.5119 -9.172962 2.8689895 30.486666 -9.304879 -17.781527 16.388685 -52.99466 16.14871 69.030846 -2.3742735 -2.3642151 20.270878 1.5992124 15.059653 -16.041357 -1.9759088 8.708713 -47.725185 25.713844 -3.2206266 -4.29737 -38.53425 46.19403 6.6021094 22.009613 -46.969 -27.445492 -6.5577245 26.623642 21.769426 -21.761335 32.4273 18.834553 60.90068 -17.743631 5.62533 11.696445 8.856282 9.379631 -4.424474 6.383281 28.003103 -4.4651394 5.806293 4.800741 42.981876 8.157841 -49.882416 -15.082027 -3.2486353 17.979193 -8.7307825 7.917796 7.5866604 45.917473 -34.223083 17.112057 -16.521154 -3.7917137 45.170887 -22.751833 -17.959282 25.728466 43.16458 38.370636 42.450253 20.202106 -58.35628 -13.313109 29.628614 -73.653885 55.194813 60.255856 -27.558016 36.347363 32.74101 1.9990932 -56.39615 51.73158 77.43956 -7.026916 19.771435 3.2805717 86.19347 28.641232 -31.84341 -1.6748344 2.8550763 29.933285 80.46188 -72.5875 -27.846558 67.93679 -42.391582 10.758664 20.532024 16.507874 -51.31293 14.890211 -4.9250894 29.397835 69.47833 61.295265 80.75051 -15.575019 -67.169426 0.22223201 -42.26219 -21.112228 23.47898 -11.361963 89.52758 33.63412 -45.570217 18.08506 28.381615 49.865204 24.082527 -8.0003195 -18.434793 4.3491826 84.2835 53.73948 -40.362877 -39.028458 -16.901093 -1.2862215 -44.78389 13.795978 31.193962 13.6795025 -3.95483 -8.470426 32.37716 24.169937 32.482407 54.025753 4.5987253 6.815851 3.0487845 23.386492 24.703869 21.070261 17.954504 4.5324936 -23.393154 -1.6969888 28.911564 42.949318 24.471073 -19.959045 8.313164 -4.8794637 8.867529 29.338606 8.255637 -7.374981 -6.617658 -26.795654 -4.040825 13.837303 -29.660963 -8.36607 43.162903 -17.352097 -12.044487 17.496643 -18.884253 45.363888 -71.868004 -18.297184 -37.037903 24.416292 -15.309403 35.278366 6.988322 19.032433 -10.464031 -15.842064 7.4820633 -1.8783075 54.537197 3.5708153 -50.569374 -26.555967 -1.9717143 -7.4518757 4.3843594 -11.139643 39.686172 2.2209632 -1.3653736 -21.532053 -21.91113 10.707886 35.025898 9.902742 -16.83416 21.07921 12.193573 11.161795 22.102093 -53.387688 -25.263655 2.3522825 -14.512858 -32.26399 8.010647 -13.758681 25.30272 -10.994718 21.586374 -9.830143 44.481026 -23.575356 -5.025965 -0.49515384 -1.4293606 5.233426 47.267033 59.67396 -20.245892 -32.918335 26.750061 1.6184722 -14.540847 -6.478202 -3.9463336 0.5663425 43.90399 -13.671125 -11.485387 -9.161159 39.719547 9.101933 40.642174 -25.525314 69.11385 -13.770456 8.268549 -71.39726 1.8302532 -13.976995 36.583923 34.970943	Alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA is lipid IVA glycosylated with four 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of an alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(8-).
90659803	3.0064993 18.102459 9.900063 -15.161519 5.638477 -33.400524 -3.978785 10.131819 3.0566766 10.652363 10.3305645 -21.48231 -9.752788 3.3651822 3.7043633 -11.183481 3.0205226 1.5137804 -47.480404 12.191961 -17.656855 -24.055187 -12.416454 -31.188065 -17.034237 19.067003 4.210837 22.039516 -9.388161 -16.199163 5.62561 -11.414946 1.7712449 21.495869 34.719757 11.021774 -15.983004 38.29206 -2.7063892 13.576742 -18.316395 -15.682652 -3.9881892 -1.6559843 -21.857729 0.12450218 -6.792192 15.08097 -2.6542823 38.100273 21.511448 4.7634997 23.194519 10.774803 27.097008 -13.483537 -1.3264554 9.554356 -2.5638738 -9.104366 0.36708322 -30.391253 3.2671895 30.391348 6.2166924 -0.4419006 2.7426634 1.9807944 4.014319 -14.894851 -0.07789169 1.5411352 -18.251942 17.249409 -3.5607688 -5.9525037 -21.13275 25.210274 -0.20526043 5.6347814 -23.298536 -11.598379 -3.7076964 17.409483 10.156938 -2.7500608 17.758553 8.811554 32.18568 -16.487915 4.9827976 11.15727 10.1795225 -1.0122987 0.8867492 -8.635619 11.528319 4.6806417 9.841637 11.795168 21.817177 9.020934 -25.371834 -1.4351451 -4.370838 15.904468 2.8061194 7.2628345 9.549393 21.789509 -17.867384 18.521122 -9.323074 -7.042265 20.714998 -13.6893215 -11.035456 13.693561 24.746958 28.325003 35.109764 12.122107 -27.996796 -4.427452 15.586661 -52.682224 31.579596 30.148817 -13.204314 21.091568 21.485865 -9.549333 -19.648142 26.092552 38.852623 -0.38284028 15.971403 0.7564863 41.6694 13.6913 -23.407776 3.0571818 7.9763513 14.334902 47.847782 -36.939106 -19.998127 39.85057 -31.598095 5.2878156 18.378643 4.0592103 -22.990726 10.437771 -12.189294 15.213344 31.805012 32.29371 51.117 -6.4583163 -39.596283 6.4237103 -20.175201 -15.418217 23.159445 0.92156076 45.3435 25.699833 -19.49642 14.049775 16.293947 31.00173 5.8544464 -3.4163313 -9.205816 0.36104786 41.160694 23.701687 -28.251741 -28.155966 -11.484063 6.565148 -21.407124 3.2200444 16.187086 4.826874 1.3737311 -10.515731 14.713158 16.563189 12.253994 30.865831 -4.224268 6.371973 0.16613334 12.749701 2.9441648 14.593784 13.477967 5.3128333 -9.890746 -3.0044932 13.30178 21.880733 10.842091 -17.245228 -3.258348 0.7871853 -0.21651843 10.267462 -5.316517 -4.9621377 0.93518174 -23.69979 -6.5553026 8.575975 -15.703947 -2.8883426 22.259039 -16.255177 -9.949388 9.234411 -8.771679 19.840347 -39.107002 -7.4462004 -22.542538 2.7055619 -6.628626 20.939077 0.048054144 6.0584493 -6.452762 -6.2158704 -1.2428539 0.7387415 35.454533 0.6387657 -25.700504 -5.3636317 -6.660876 -10.355128 6.41613 -7.9197583 18.403927 11.939142 5.403817 -14.94375 -10.572886 14.018867 15.18885 2.0977042 -9.81553 11.771551 12.540063 3.2990947 12.064727 -31.9796 -22.880915 -4.041891 -5.4214115 -18.522017 1.9550006 -9.6019945 13.817419 -6.44075 11.69998 -6.9290648 26.666586 -8.680752 -9.590123 -6.7010026 1.8217539 4.800862 20.131706 40.530514 -9.18219 -15.45237 23.655483 -0.81339246 -7.9177713 -5.7794895 -3.9625423 -3.6203918 30.376984 -1.2936534 -5.2563868 -6.435466 27.7803 16.397476 20.332897 -0.9697868 32.797085 -2.0158505 12.946554 -29.47476 8.096566 -5.313958 18.107609 13.480667	Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:0) is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/24:0). It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
91666399	8.067635 16.94505 4.70588 -13.181549 1.932642 -11.287504 -8.733727 9.457587 -13.222376 12.787059 19.987143 -12.921395 7.295259 -2.4584646 0.87279576 -8.485449 6.0787096 12.598313 -23.681753 3.8086336 -7.732724 -7.1194677 -0.98160344 -23.311537 -10.460648 12.82571 3.8110495 21.713985 -12.696157 -13.779844 0.3856907 -10.583739 -5.9499617 12.016869 22.68332 14.149983 -3.4292667 25.668247 -3.4425457 11.69995 -1.2483186 -16.766518 -4.430692 -6.85947 -20.640549 4.005104 -1.1431947 5.36449 -4.324144 10.902567 18.157303 9.701437 14.781897 12.181342 9.509335 -14.733843 0.47445494 -0.025698617 -0.56284297 -10.201046 -0.45420477 -20.718489 3.0874677 26.696556 8.662957 1.7173661 3.2569153 -4.096293 11.086367 -10.002323 4.4079757 -1.8590679 -12.518113 9.280608 -3.6712108 5.6824713 -7.4618974 15.94193 7.2120132 5.3966093 -12.1558485 -1.9403857 2.9304235 17.480957 3.550656 -1.6968007 3.9135554 5.07948 25.982971 -16.33033 3.763964 9.465636 15.73141 -3.3624449 -3.0221112 -1.9982712 4.569194 -1.5970365 9.797523 11.562181 11.5271635 8.275498 -11.844603 -2.732658 -17.11048 9.577192 1.4793565 0.48502988 8.828636 19.681479 -11.937239 4.632294 -21.968678 -5.671438 2.026223 2.5712957 -11.858984 11.284233 12.663379 18.933788 27.326633 3.8328207 -5.720873 0.3063554 14.838493 -36.4197 19.847225 26.283922 -4.5929995 21.888977 23.46748 -14.411861 -10.464772 10.005109 18.915472 -7.7429733 7.9240036 3.48215 28.247206 6.9384913 -9.358301 0.35211882 2.2145338 10.970175 22.472593 -33.59327 -7.7584257 24.547474 -20.05476 1.3952684 4.2112885 -1.2880778 -19.013098 5.6575274 -8.744254 6.763428 9.343314 22.691265 32.437843 -6.9301996 -24.562742 7.6580715 -10.853476 -12.893607 19.855572 0.04610671 11.740398 20.229872 -12.443859 13.439395 6.7725277 17.92912 -0.39754593 3.6667325 -3.6345534 0.4749782 29.196043 9.681762 -18.786797 -18.80746 1.6631197 4.2575893 -10.09363 1.9792086 16.619654 8.481989 -4.13487 -1.1438118 9.50565 14.923965 4.347917 26.597631 -1.2164805 -3.0425107 2.1346786 7.6396456 9.144485 11.033399 8.863236 4.354957 -10.001349 -0.46403235 8.021611 6.084951 5.9751487 -11.748854 1.0768445 -4.0333395 3.7044055 1.4265347 -8.141244 1.6583747 12.106166 -19.260473 3.48281 -3.5073323 -6.2888713 -7.7503242 18.462261 -7.571112 -8.226941 17.190248 -12.412833 10.088265 -36.314392 6.289206 -14.321351 0.32571915 -10.260295 11.585542 5.9943004 5.754219 -7.7866335 -12.241369 4.0462584 0.9490746 24.430895 -3.8392692 -13.600439 -6.8626356 -1.5808223 -2.6183336 6.4317713 -6.859209 6.1036453 7.5946937 -0.52838004 -3.2588735 -7.103759 22.039787 16.733767 0.93920124 -0.30836225 2.9887056 4.858418 -8.503364 17.069685 -13.845649 -15.487963 -9.894591 7.425801 -12.136331 -5.43272 -9.760513 11.2715025 0.8932595 8.381234 -9.243046 17.290722 -8.302354 -9.902636 -4.2464986 3.1018202 1.9820954 3.038745 26.531118 -6.3295364 -6.984537 15.74735 -7.669968 -10.666043 4.7744412 -9.002112 -0.59759223 18.61964 10.597078 4.217251 -7.658498 14.752583 12.041465 14.720595 2.3124762 12.881406 -2.4149022 10.108901 -9.243509 6.482129 2.743898 5.7387457 8.537577	N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl group is specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-).
71082	-0.23412931 1.6985017 -1.4653107 -1.6919899 1.2100797 -3.3394887 -0.62253445 2.6521573 -1.4606409 0.6609137 0.6290179 -4.2232375 -0.74786675 -1.0910083 -2.2993252 -0.76929665 -1.1118845 -0.17866889 -4.624423 1.5544118 -2.5847855 -2.7361803 -1.869045 -3.286682 -0.47372407 1.8495883 -0.38337123 0.792881 -1.544748 -2.6498165 0.37233567 -0.8304328 1.3215911 2.5601826 1.6527668 1.6996487 -2.086375 2.694472 0.2777487 3.0142422 -1.0753636 -0.75136846 -1.0573293 -0.20783436 -4.045839 0.7763274 -1.290042 1.7997028 -1.1683053 2.326141 0.6457083 0.69904304 -0.009992167 1.4106555 1.0351261 -0.5690993 1.3763527 -0.34279895 0.086512044 -2.4352412 -1.4380708 -2.071699 3.6742313 3.5396972 -1.7168771 1.8972874 1.3217839 1.3762773 -0.618273 1.2864444 0.97506094 1.8505713 -2.7661254 0.31974545 -1.7344831 -0.39482808 -1.0023375 1.5143684 0.60861343 2.7889013 -3.3451223 -1.2774522 -0.4172215 2.7734535 1.5964829 -1.6427611 0.4159499 2.0342546 3.2471476 -0.2393206 -0.7292351 0.79333436 -0.7563836 1.2890748 -1.0738425 0.42955187 -0.045338742 -0.97284925 -0.40373826 1.7692982 1.7590817 1.8151599 -1.2023782 -1.1745424 -0.8344307 -0.62427384 0.16967472 0.6469844 -0.038023613 1.3292996 -1.5332258 -0.65091026 -2.63258 -0.17238101 0.73783743 -1.4703379 1.3199089 1.3606393 1.7039992 2.7697015 1.1070601 0.92181665 -3.7854173 -0.1554429 -0.2104243 -2.0885744 3.1361606 3.5263093 -0.69440675 0.20945662 4.049052 -0.27616122 -1.1272507 2.1810575 2.9451873 -0.45020062 -0.60274017 0.8299783 5.6192017 -0.27624854 -0.8657564 0.36054695 0.8984047 2.3878553 4.2146835 -4.187995 -2.8438704 4.024714 -3.1289167 1.216133 1.8183365 -0.007822707 -1.9398135 1.0872136 -0.9109592 1.9919305 4.41015 2.6355417 2.701404 -0.4365797 -2.66195 0.05866138 -1.6937058 -2.3236487 0.8388078 -2.3634596 4.577518 1.9136139 -0.8475971 0.42619148 0.08963227 1.8043586 1.0419127 -0.50454605 -0.14158964 -1.1308016 5.7138104 2.2656765 -4.2159004 -5.0035105 1.8803809 -1.2541753 -2.7948623 -0.714124 3.7402904 2.6192093 -0.4889506 -1.0296867 2.2308197 1.728413 3.3383024 3.2442086 0.59132576 -2.039895 -1.6676503 1.4602189 -0.024658367 1.9417275 1.1732608 -1.2148131 -3.178284 -1.2250243 1.1245573 1.0320803 0.59248036 -1.0909137 0.9318355 0.38184062 1.2885653 1.0702592 0.02881076 0.74941444 0.08153231 -0.9890478 0.9896548 0.66955113 -2.3535154 -0.71152705 2.1974924 -0.3194578 -1.055362 1.2121961 -1.5542268 2.2899623 -5.575789 -0.47052932 -3.1218767 0.3013689 -2.6032658 2.1183789 -0.23628706 2.233048 -2.747781 -1.1162688 0.5263339 1.326951 2.852623 -0.11331164 -0.22105426 -0.56203616 -0.080860615 0.00835751 0.36200532 0.87772167 1.0213338 -1.592597 -0.2665205 -0.90008056 -1.2441123 0.88997746 2.7930608 0.72401273 -1.0829155 1.6479311 -0.7154294 0.053778637 2.368645 -4.0429783 0.32118213 0.14071608 0.18290135 -2.4783149 -0.10555227 -0.61245626 2.363579 -0.12966147 2.9109576 0.16386175 2.3820448 -1.1504307 -2.1044283 0.60177183 1.6232443 0.93768644 2.512467 1.107684 -0.8301065 -1.2174844 -0.32288787 -0.8800725 -2.1105611 -2.0548751 0.16778563 -0.46789247 3.4448466 -1.7455143 0.80073714 0.72794664 1.5898379 -0.18457702 4.0989814 -1.2369407 2.419506 -1.2665403 -0.35218853 -3.7260041 0.88722676 0.49044627 1.3588705 2.0752316	D-ornithine is the D-enantiomer of ornithine. It is an intermediate metabolite produced in the urea cycle. It has a role as a mouse metabolite. It is an ornithine and a D-alpha-amino acid. It is a conjugate base of a D-ornithinium(1+). It is an enantiomer of a L-ornithine.
134490	-0.34631446 1.6064259 -1.5341994 -1.3515859 1.063592 -3.1688693 -0.54735583 2.3452404 -1.2111417 0.5359537 0.43770206 -3.8315787 -0.7875501 -0.88416094 -2.1937861 -0.59370756 -0.9495611 -0.5068164 -4.2804513 1.6571004 -2.3499277 -2.6196966 -1.8934411 -2.617729 -0.39411288 1.3947027 -0.38469607 0.42845258 -1.2692487 -2.4928806 0.2968521 -0.62315774 1.3295851 2.3349957 1.3821253 1.4404538 -1.7721924 1.9737567 0.42303824 2.667545 -0.9660071 -0.235294 -1.0283419 -0.15313178 -3.590612 0.824602 -1.1107593 1.6428839 -1.1361 2.030666 0.3350209 0.50958025 -0.27714878 1.159297 0.8128122 -0.15237348 1.315313 -0.26938814 3.106892e-05 -2.3156402 -1.3160219 -1.5520743 3.6809466 2.9564683 -2.099659 1.8983228 1.440315 1.4260328 -0.7404496 1.4092786 1.0250223 2.0282564 -2.6320796 -0.029042464 -1.654036 -0.41901135 -1.0400808 1.2593489 0.5707141 2.7583349 -2.9984908 -1.1972469 -0.46112126 2.4611607 1.4984267 -1.6526644 0.23273739 1.9025894 2.6937513 0.048679844 -0.8783813 0.42466918 -1.0613521 1.3893316 -1.1319839 0.54587185 -0.08578114 -0.94919705 -0.67981833 1.3055264 1.4898375 1.5375519 -0.98703533 -1.1809201 -0.3839396 -0.9195256 0.03704092 0.5248789 -0.27129343 0.8920202 -1.3360233 -1.054003 -2.2910736 -0.11590496 0.6596186 -1.3943017 1.3677137 1.2099559 1.4127516 2.2833357 0.53919804 0.6931471 -3.393665 -0.14022443 -0.3769923 -1.4002898 2.8765578 3.0618138 -0.79987514 -0.039162815 3.4986231 0.14184913 -1.0179491 2.0277138 2.6745083 -0.2943708 -0.8922065 0.67259806 5.0543475 -0.150885 -0.5048173 0.2706044 0.84744215 2.1724815 3.7104418 -3.5026033 -2.563075 3.4854882 -2.7429464 1.170929 1.6213002 0.014133811 -1.7147641 0.9520461 -0.58375484 1.7664123 4.152409 2.1405575 2.033095 -0.47409552 -2.2733269 -0.041737616 -1.404652 -1.9749033 0.46027482 -2.50019 4.373034 1.4357564 -0.69593084 0.060863502 -0.09120767 1.4365373 1.1489567 -0.5146998 -0.025728352 -1.0789312 5.10027 2.0919306 -3.5547469 -4.3559747 1.8305197 -1.3358078 -2.612102 -0.75225157 3.403728 2.3705063 -0.40656802 -1.0414215 1.9426543 1.2518939 3.2459676 2.6631777 0.80509657 -2.0231307 -1.6070114 1.3786237 0.012191072 1.5816977 0.8766604 -1.3023605 -2.8034132 -1.1724995 0.9614344 0.90624106 0.49077874 -0.6117178 0.890893 0.3674784 1.3205214 1.0937409 0.25589877 0.80445194 -0.21083975 -0.5063622 0.9979336 0.763027 -1.9704174 -0.66416067 1.780667 -0.11484763 -0.8824054 0.95154977 -1.3197345 2.1104887 -4.68924 -0.57912743 -2.8861775 0.33475733 -2.268498 1.6817657 -0.17356159 2.1514988 -2.4474332 -0.94031745 0.5384736 1.3100946 2.3112597 -0.17258188 -0.05663103 -0.6909421 -0.013237178 0.23828326 0.19438154 1.0059807 0.88341826 -1.8284489 -0.42818695 -0.7385559 -1.0581368 0.5025755 2.5421631 0.8244699 -1.0201454 1.5314617 -0.76088864 0.18949579 2.1262805 -3.6301024 0.6944508 0.3610555 0.15728183 -2.2121346 -0.1141502 -0.39995876 2.0942473 -0.07445288 2.9072442 0.5609028 2.0305667 -1.0172182 -1.785906 0.80922174 1.58539 0.8249677 2.56078 0.55037993 -0.5907479 -0.97666436 -0.70359695 -0.62341225 -1.8603246 -1.9408815 0.3438372 -0.28378448 3.0602226 -1.957116 0.7216259 0.70059645 1.3029867 -0.48533624 3.740893 -1.3646792 2.2071445 -1.3403413 -0.5351728 -3.418472 0.5285396 0.54413646 1.1416608 1.8236876	L-2,4-diaminobutyric acid is a 2,4-diaminobutyric acid that has S-configuration. It has a role as a plant metabolite. It derives from a butyric acid. It is a conjugate base of a L-2,4-diazaniumylbutyrate. It is a conjugate acid of a L-2,4-diaminobutyrate. It is an enantiomer of a D-2,4-diaminobutyric acid.
91859589	-2.3271275 9.6331835 5.842348 -0.016983446 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.138479 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.5018766 17.737724 0.6898061 -5.2229047 11.170491 -4.5837936 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.9962612 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348856 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058991 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.358305 11.021786 -0.6258317 -16.698606 -0.21127224 12.198044 5.784292 0.05041629 3.8765004 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976499 18.285799 26.465324 6.083322 7.5749354 -4.065649 17.140242 16.221907 -10.916312 0.7550254 5.9930053 4.4381948 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.432088 12.275757 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.7760358 -9.642932 -0.6868724 7.0062685 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962124 14.1577635 13.696691 -2.9476354 -0.7403699 -13.8894005 2.8463154 -12.124667 -0.41905326 1.3232124 -5.3204403 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199406 -1.0915827 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309734 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394156 3.0199468 4.5219154 3.552534 -3.9329987 0.7862262 14.385743 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.5699904 3.8585746 3.9902978 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430035 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.2677956 0.45074916 19.158459 18.623842 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264684 -0.6336343 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Galp-(1->4)-alpha-D-Galp-(1->4)-beta-D-Glcp is a trisaccharide consisting of beta-D-galactopyranose, alpha-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-beta-D-Glcp and a beta-D-Galp-(1->4)-alpha-D-Galp.
86289219	-2.7709186 5.0211363 -5.9539127 0.7003622 -3.252343 -10.90474 -4.314713 -0.25866956 5.2572875 7.76846 1.4707108 -3.5921342 -6.945086 14.750133 4.4963365 0.0074456874 7.428173 -3.8920162 -22.991684 8.38541 -7.270221 -16.28582 -9.536441 0.26862568 -6.2254305 3.090116 -1.9052937 10.775197 1.5234294 -9.956241 4.5495877 -4.6366534 -2.38167 9.860586 17.620544 -0.67587066 -4.3042297 10.178952 -6.9403853 -4.445772 -8.561989 5.3710346 3.331737 -5.384783 -3.821588 -7.943693 1.0086098 1.8966181 2.2758827 15.946202 8.229783 -7.2784343 12.553349 -2.0418005 8.59746 3.2538354 -5.2347093 5.3239427 -6.0028925 -0.72983396 4.127853 -3.5932748 -0.22245389 13.303125 -4.697682 -1.5733631 6.258658 8.216203 1.9722806 -5.5422144 -3.7686858 4.4013233 -12.8667 1.8523419 2.0257163 -5.4375343 -11.327987 10.994343 3.3838775 8.518693 -8.934319 -1.2331226 2.9769928 7.010002 3.9782615 -7.1979895 8.862127 -5.821917 12.000405 -6.413124 -2.879869 1.9294713 -0.51834166 -0.20451395 -5.60179 3.443594 1.0966032 4.568518 3.7368412 -6.014922 6.469361 -8.2546015 -10.198266 -0.009687141 11.098174 5.406252 -2.3567655 -5.9043665 -5.330315 5.4810724 -8.843734 -1.1104705 -1.3509755 -4.1723776 12.716082 -6.7446127 1.4371842 3.945308 8.233029 4.841067 4.4520707 3.5391808 -7.746982 -0.36672264 8.542558 -18.684427 17.735289 3.8760965 -9.638457 9.234238 6.7209015 1.9251983 -14.174277 11.505859 17.379116 3.309949 7.121708 2.6390104 9.0613365 13.043588 -4.71426 -2.696863 -2.9773016 2.647148 9.417337 -0.42127925 -4.3007236 11.137347 -13.188798 -0.8136458 3.3160107 -0.56625366 -15.834549 3.9646003 -1.4898767 -3.6776717 14.984567 5.059564 10.149735 -8.256431 -11.6227 2.8708842 -8.21174 -1.0463856 2.9569552 -1.630612 17.562838 9.861025 -11.890485 -3.1467006 5.932463 13.185916 3.1033835 2.5831096 -4.8761425 -4.519888 4.7193255 9.995131 -1.9126322 1.329748 -7.2692523 3.1364758 -7.8125486 -2.1127102 1.0449762 -8.50074 -4.2416873 1.8577164 4.855506 1.1503043 4.635448 5.2765408 1.3558267 4.8860636 4.0801873 1.0369511 4.4211464 0.7706953 1.6724331 7.177683 2.3857806 -3.811387 4.9187 12.0712385 4.414164 2.0144584 -0.46098542 -2.3107886 -0.115109175 3.1431 4.0348125 -1.1677873 -0.8529282 -6.025953 -2.2281258 7.050056 2.929192 2.6991658 -2.8984404 -4.9701185 -0.3343658 -7.9561296 -0.39820805 4.6774836 -5.5746555 -9.403143 -8.38114 -0.025413156 1.4965835 2.1210587 3.9633548 1.5487002 5.611142 -0.75708544 -1.2523749 -0.27708632 7.6363 -2.4141963 -8.365763 -8.639351 -5.453077 -2.1845312 -3.073344 0.23054978 1.9420651 -1.0883933 1.534966 -1.3171335 -2.5119267 -10.224919 8.224592 3.7249799 -4.3487177 10.09864 4.608042 6.0467267 6.423832 -9.802007 -2.7210734 3.3689542 -7.266661 0.36826152 -7.6442184 -4.5113807 -4.9112506 -0.78954566 3.465371 -1.6037134 8.347184 2.488434 1.4968234 -7.5739045 -1.4854355 -0.33205986 9.366571 0.2999995 -0.17582375 -1.6935031 1.5693505 -1.2903649 -8.967123 -4.453071 1.0383269 8.334354 4.7119164 -9.061041 -9.133337 -1.8224201 11.591814 4.316597 -3.119946 -7.5801096 16.921309 -4.1907926 -2.7519774 -15.509398 1.1683786 -3.742386 0.13408294 6.908	Neomethymycin(1+) is an organic cation that is the conjugate acid of neomethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neomethymycin.
91850990	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442669 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.91398644 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9038001 -4.4111433 1.8847693 -0.84871715 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.433279 2.3817835 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.99568 -2.291647 7.808334 -0.5915654 11.877016 1.086219 -3.6905894 7.6389885 -2.764855 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365626 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.0433582 8.8116045 3.7954543 -0.40315825 2.1368504 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386452 6.5798945 14.350768 -4.230173 -13.26875 1.8997383 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.460676 1.2909334 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089668 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520626 -1.2114961 4.9758477 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.29790717 -2.496877 0.65587986 0.19600436 6.1438656 2.0800617 -1.5055802 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560911 3.137231 -5.600255 -1.9175832 -2.312533 0.459315 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587903 8.599747 -0.44456905 -10.286951 -4.891045 -3.9692929 -1.9511873 -1.9634633 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.3125715 4.022767 -6.888741 -3.7220259 1.6996773 -0.09850147 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545534 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.225335 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Alpha-L-Fucp-(1->3)-D-Galp is a glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-L-fucose and a D-galactopyranose.
11636030	5.8820605 9.684249 3.8937676 -11.600247 7.133499 -9.909159 -4.618823 9.351329 -9.38971 6.3506236 13.76253 -13.316515 2.690183 0.2616939 -0.6536564 -8.356771 -3.166788 7.9012556 -20.4659 1.2119479 -10.331942 -10.5019455 -2.0145602 -18.704336 -8.553381 13.5976515 0.9456306 15.704255 -10.085811 -12.257828 1.2714412 -9.373276 -2.6750734 10.011147 13.839438 11.670545 -6.6801066 24.480288 -3.8497667 10.989684 -4.8476596 -14.069453 -3.1580307 -4.573931 -18.299723 1.9087632 -0.008910656 2.876584 -0.97862864 7.227318 14.398305 4.082055 12.233196 6.7325974 11.13966 -12.736287 2.7900977 -1.2081808 -1.6497295 -8.625867 -1.036865 -18.16653 5.795786 19.88724 8.496008 2.5266604 1.0149171 -3.8898053 6.4991846 -5.931341 -0.45190328 -0.8390292 -9.903405 9.584359 -2.4227588 3.7606988 -7.2566133 8.843728 2.5306098 5.2110977 -10.948357 -2.597344 0.54947424 11.401147 1.9916862 -1.6819854 7.7458653 5.773399 21.206076 -7.950552 1.3726165 9.401412 10.595798 -3.4147034 -1.7888579 1.7879709 5.705422 0.29014394 9.127332 12.747184 10.144326 8.586409 -6.9332395 -1.1633275 -15.555117 6.3408775 1.796036 -0.57120925 7.863229 17.905308 -12.258446 5.281796 -16.471369 -3.293682 6.4729376 3.3848157 -4.7731524 6.846432 10.037459 15.172174 21.517576 4.7179046 -13.157594 1.1462865 8.3169775 -30.735182 16.940453 21.819113 1.198261 13.808725 18.73183 -11.011421 -8.475269 7.8130856 12.302455 -2.9921646 8.604618 3.078693 24.413956 0.4137531 -9.6939335 2.6427355 2.0874226 8.903961 21.18928 -25.205145 -5.3817754 20.676859 -15.572698 1.4364207 6.776746 -0.28666347 -16.138159 4.6526246 -9.280423 7.01898 7.8300996 19.099876 25.99477 -2.586002 -15.708784 7.4382386 -11.695797 -13.056345 15.631139 -0.06943049 9.783082 16.17709 -8.633691 12.403899 9.640335 19.743048 -0.8913152 1.8278205 -4.468833 -1.5584005 28.250608 9.721768 -17.914865 -22.453115 1.8424629 4.271838 -9.735783 -2.0481796 13.029318 7.7535443 -5.6715417 1.4222939 7.49806 13.976091 7.9700336 23.459896 -4.0295277 -3.6061976 -0.2968082 1.9469544 1.6209013 10.7600765 6.995149 2.248095 -11.2040615 -2.884702 5.7044415 5.165664 6.008994 -8.7254505 0.8125416 -0.82092273 3.4626775 2.5037594 -6.921429 -2.3824334 6.6443152 -13.552781 -2.2914462 1.4211075 -9.349378 0.1188131 16.223995 -5.566296 -5.7759595 10.021563 -8.310739 5.9200535 -27.92826 0.2663339 -10.158462 -0.68468565 -8.03857 11.727715 2.2623198 5.1803193 -8.743018 -8.940519 4.30355 -0.62013674 18.140633 -0.7835297 -9.627345 0.054069206 -0.84446144 -3.719148 6.9036126 -7.0169253 8.616187 5.76854 1.953327 -3.668105 -5.2332664 12.677631 8.18374 2.6923811 1.4706699 4.0210915 2.3889503 -4.933821 9.968811 -11.106299 -11.245927 -8.470452 6.08284 -9.263445 -2.524163 -9.355868 13.625504 0.07108009 3.3609474 -9.662989 13.490705 -6.2568192 -8.620247 -4.7163634 4.7196236 2.2824726 5.21125 18.858929 -5.3494835 -7.7441406 11.618168 -6.685366 -5.3160043 -2.4068084 -6.8531036 -0.81575763 15.680284 6.0478163 4.0695066 -2.1021662 10.114406 7.566358 15.842743 5.553938 10.814284 -4.26373 8.103092 -12.363869 2.2603738 4.81452 7.726036 8.739762	N-tridecanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the acyl group specified is tridecanoyl. It has a role as a mouse metabolite. It derives from a tridecanoic acid.
91435	-0.0011061914 1.1180885 0.5786124 -1.4967088 -2.3100326 -2.6505105 -0.009287372 0.516319 -0.32806733 0.31123337 1.4197073 -1.7135181 -0.041977413 -0.14077847 -0.8952564 -0.7726006 -1.2844126 -0.6717664 -2.023486 0.9326062 -2.7814374 -2.3610837 -1.3159356 -1.941369 -1.3331823 0.36898005 0.75815684 1.2101266 -0.58416814 -1.855079 -0.30407536 -2.2211869 -0.46944764 1.5787154 1.7457607 1.2698666 -0.45089358 0.98523754 -0.49420267 2.6966991 -1.1260232 -0.18702519 -0.16212264 -0.27628958 -1.1731582 0.39582297 0.48890865 0.5766943 -0.7523397 1.3361988 2.6284792 0.26001137 0.5863285 1.287228 1.4459872 0.2952351 1.4828197 0.21860048 -0.62960315 -0.32502425 -0.012112662 -1.258586 0.73554194 1.4131455 -0.9445371 0.71083367 1.7117159 0.34504008 0.022723041 -0.28480104 0.6064423 2.0613966 -2.0933082 -1.0079321 -1.6466489 -0.7010397 -1.5249413 -0.068877496 -0.16011083 1.4254526 -1.196344 -1.3585604 -0.6193867 0.5137212 0.8557213 -1.7456299 -0.22068813 1.5146809 0.85986316 0.4797687 -0.96244526 -0.37182045 -0.7979815 0.7817292 -0.9027213 1.6827879 0.5772991 0.14851649 -1.4006522 -0.17320357 1.091742 -0.76856387 -1.1935276 -1.2065767 -0.42456007 -0.9474116 -1.0770378 -0.059673168 -0.5070635 0.55930495 -0.43489137 -1.8498678 -1.1776896 0.065105684 1.1545519 -0.32823202 0.39371124 0.394773 1.0984693 0.69206965 0.9881021 -0.19459713 -1.2164594 -0.33569843 0.10307293 -1.0916871 2.178639 2.5458376 -0.2851156 -0.06028901 1.9042574 0.12456508 -2.2835228 0.62391454 1.3622652 0.2450247 0.01727499 -0.13338539 3.006342 -0.13785371 -0.5592765 -0.17564985 -0.7320731 1.5828456 2.2164433 -2.309711 -0.17959814 0.8870321 0.21065438 0.2706712 -0.49936032 -0.02947779 -2.610552 0.046987295 0.93635225 -0.33306313 1.6482363 0.58040416 1.0002334 -0.54788727 -1.8386178 0.6890686 0.11808175 -1.967574 0.032976564 -1.7974194 2.2543979 0.8143736 -1.3429003 0.55245453 -0.3600564 1.9661286 0.25910038 0.17595148 -0.31523293 -0.77699465 1.755733 2.251398 -0.54764456 -2.6125076 1.1866727 -0.14500523 -1.7942669 1.0397513 0.23193468 -0.48493937 -1.1789567 0.9371642 0.8054652 1.3865842 1.6646738 2.3272839 0.65505826 -0.81420004 -0.7110472 0.17188539 1.1473511 0.821173 -0.13934758 -0.6008918 -1.3592227 0.50404173 0.85351825 1.7710325 -0.35794973 -0.24971503 1.0798016 0.2809596 1.2166352 0.889872 0.5269488 -1.031615 -0.487262 0.4582582 0.7754632 0.66981447 -1.4774852 -0.44765314 0.6286348 0.3294953 0.01615072 0.23036045 -0.92269456 0.8092423 -2.5973582 -0.41861942 -0.12503377 0.70867515 -1.6459837 0.94932795 0.3706726 1.6849556 -1.186415 -0.6327427 1.5071712 -0.85129786 1.0341494 -0.68485844 -0.46123877 -0.30859727 0.51743674 0.61970073 0.048029512 -0.41362882 1.552743 -0.71835375 -0.57705444 0.70568997 -1.046391 -0.07330847 1.9315125 0.88571805 -0.5513077 1.3941531 -0.7568728 -0.18349746 1.2046934 -0.9360366 0.5160877 0.3327942 0.7331743 -0.8005164 -0.1783202 0.11484321 -0.44408828 1.0682676 0.83018523 0.12814245 1.8624463 -1.0437065 0.45204222 -0.18002355 0.61178356 1.6868424 2.2188468 0.186151 1.2493912 -0.5198031 -0.83231074 -0.6108402 -1.270675 -0.07870221 -0.9973647 0.42679644 2.105279 -0.28833932 -0.2138944 0.17832886 1.0428925 0.13388523 3.2430255 0.16699296 2.015909 -2.5224948 -0.9430989 -2.1782045 -1.4275092 -0.17140624 1.6248108 0.5919029	Lactate is a hydroxy monocarboxylic acid anion that is the conjugate base of lactic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and an Escherichia coli metabolite. It derives from a propionate. It is a conjugate base of a rac-lactic acid and a 2-hydroxypropanoic acid.
356063	2.221665 2.5299273 -1.2172998 -0.5583507 -1.0495241 -1.1056019 -1.3852923 -0.18703076 0.24274278 1.4776524 2.6537297 -1.5504282 0.02982235 3.3232608 -0.13424885 -0.63132286 2.822051 0.0672857 -3.7595487 2.5686073 -1.6305721 -2.2737525 -2.220022 0.037924208 -2.852261 -0.33029774 -0.35066333 3.8300936 -0.008424774 -1.7218398 1.1229413 -0.71446323 -0.14378312 2.7710776 3.8529725 0.3830845 0.0004797578 1.7641122 -0.7480905 -0.56884813 -1.8190359 1.2391566 1.7891803 -0.90732783 -0.11568913 -1.7412622 1.1771163 -1.1442641 -0.17059384 2.3277445 2.3780007 -0.54626346 1.3121605 0.81906474 0.9595947 1.4061108 -0.34884754 0.15210158 -1.1484442 0.39082766 0.57508457 -1.8257161 -0.9581014 3.3873305 0.15993622 0.046259485 1.3486443 1.107621 1.4004185 -0.092169315 -1.0974019 -0.73293877 -0.7652559 0.23422584 1.512024 -1.0192688 -1.8976166 4.317877 1.2243567 1.7298325 -2.0977855 -0.83680654 0.83669686 2.0367384 0.9843064 -1.6991749 0.8435342 -1.0549198 4.982429 -2.972066 0.65279037 0.8507664 -0.99758226 0.3706096 -1.3331416 1.350923 0.32451698 0.3135986 1.1911228 -0.14763457 0.4461686 -2.794367 -2.5962548 -0.055656865 1.1509367 1.421046 -0.6980608 -2.3356571 -1.6617597 2.681761 -2.0551562 -0.053348884 -0.21395764 -0.34913898 2.8092332 -0.7929344 -0.5688836 -0.1112625 2.5209727 1.5374366 1.6632988 0.7854346 -2.2570941 -1.5037742 2.6984072 -4.652686 3.5687547 1.2368846 -0.68299675 3.274826 1.8350893 0.22456811 -3.9200604 2.6435058 4.3752685 1.3356447 2.3465245 1.642924 2.06733 3.2008948 -1.2099416 -0.099181086 -1.2260772 1.3101712 1.9809687 -1.6813259 -1.4811205 3.0174487 -1.8096042 0.11954169 0.11855182 0.4709869 -3.069232 1.0772074 -0.52952397 -0.41558185 2.8870146 1.7606707 2.2272635 -1.7796619 -3.150647 0.14230812 -3.192321 -1.2010903 0.22684792 -0.8874594 4.5406036 2.4612498 -2.2986288 -0.75504917 0.7676955 2.2502875 1.2344269 -0.12858583 -1.6356982 -0.9181224 1.6462995 2.3745174 -0.5275038 0.39083642 -0.7642137 1.2697644 -2.3236535 0.21677554 1.3174173 -0.3739787 -0.06427816 0.47989196 0.88008183 0.112447426 0.3464147 2.2600772 0.93469244 0.069101624 -0.0014253557 0.21991481 1.1861465 -0.37931502 0.3722946 1.301972 -0.14437753 -1.2981935 1.002126 3.3235831 1.0266883 0.7307377 -0.2310063 -0.6792558 -0.34976363 1.74684 -0.14246708 -0.91632926 0.23045644 -2.009862 0.070747405 1.7122142 0.2651154 -1.508072 -0.40499306 0.044471852 0.65022165 -1.5506992 -1.0032458 1.2058356 -1.9455738 -1.3973677 -1.1111535 -0.20255452 -0.17559603 0.06174028 0.8599933 -0.513346 2.1735394 -0.8722393 0.17946154 0.7657588 1.8475251 0.13361241 -0.8652648 -2.0097172 -1.0114633 -2.5137448 -0.9010063 -0.16456181 0.17784934 -0.6255052 1.1728976 -0.24644955 -0.8192118 -1.0060683 1.1733375 1.271339 0.31330448 0.70600814 0.1180296 1.0978228 1.6261263 -2.2859168 -0.43174005 -0.319129 -1.3378785 -0.025169194 -1.9094092 -1.0760212 -1.1441793 -1.3442999 0.21881399 -0.56866884 2.2305226 1.1274576 0.35902286 -1.0919363 0.1074526 0.819336 2.2862628 0.16236919 0.45264536 -0.7844788 0.7764952 -0.9504656 -3.0960467 -1.7212534 -0.83358663 2.6032777 2.0741448 -1.8232403 -1.7179518 -1.2669451 2.8265965 1.1135077 0.26583433 -0.76094896 4.319246 -0.45586583 0.5331035 -3.7976277 0.30795303 -1.540147 -0.719452 2.7422125	5-ethoxydihydro-2(3H)-furanone is a butan-4-olide that is gamma-butyrolactone substituted by an ethoxy group at position 5. It has a role as a metabolite. It derives from a gamma-butyrolactone.
122045	-1.2228141 4.9306684 0.87703454 -2.6418214 -2.8941972 -6.307939 -1.8369012 1.1465235 -0.87129647 0.5546117 3.011012 -4.8137426 -1.5801923 1.3454479 -0.39757007 0.44155872 -0.58548707 -1.1750249 -7.6466146 3.241066 -4.1844664 -4.507909 -1.3733356 -3.7743518 -2.0595055 1.6646813 1.4034932 2.0122035 -1.3542705 -4.3245845 0.63226676 -2.8874812 -0.7532154 3.191763 3.228784 3.5886278 -1.5827721 3.2413127 -1.7833035 2.9160538 -2.9827635 -0.11468096 -1.2215352 -1.2684501 -2.5075948 1.2931879 0.013435762 2.6130638 -1.955974 4.515504 3.2343397 1.3304386 0.9548024 1.5197154 2.7407644 0.6017487 1.6181777 2.7659411 -0.7243961 -1.7204711 -0.15288334 -4.0852547 3.409523 3.9527566 -1.8808738 0.38780782 3.206308 0.66602457 -1.4904637 0.80954003 1.4097083 3.7623281 -2.299854 0.22190899 -2.4664102 -0.84743875 -2.6525161 1.2542471 0.5409198 2.3419368 -2.9615545 -2.8156912 0.087996975 1.8489063 1.9098914 -3.6918871 1.6619442 2.989832 4.709061 0.45623833 -0.3116204 -2.8434796 -0.38004294 1.70567 1.453602 3.3488417 0.15958844 0.74779975 -2.6227427 0.23566628 2.8480039 -0.023871444 -3.2696748 -3.5510178 0.60985184 -2.5040872 -3.5602908 4.1756783 -0.40779564 0.26612282 -1.153582 -3.0774593 -2.1246886 -0.90019274 2.0256076 -1.6206727 -2.0602577 2.5566134 1.8926876 2.7558794 1.1549911 2.0802083 -4.45881 -0.6069602 0.6259744 -1.4147861 3.4626498 5.447471 -2.5578156 0.49783826 2.1181145 2.5166879 -3.4940665 2.0354257 4.8949566 -0.90769297 -1.2580945 -0.44740427 7.35271 -0.10624513 -2.507106 -0.30289304 0.25239426 2.9341738 5.902478 -5.6896467 -1.2662187 2.369949 -0.8769753 1.0865122 0.7956615 -0.13068773 -5.359021 1.3967819 1.5936408 1.5240513 4.262009 2.9973109 4.0371943 -1.1697415 -3.420313 0.13472882 -0.84345144 -2.3337624 0.9265468 -0.43591556 6.5784187 -0.20686552 -1.004941 2.0679927 -0.08988987 3.8822284 2.082097 -1.4821028 -2.364141 0.9372287 6.7375093 5.5577197 -2.902371 -4.7726808 -1.0378147 -1.8903437 -5.1120896 2.084658 2.0392013 0.3066866 -0.023824178 -0.29978943 2.8764622 1.8496128 2.7349906 3.6067631 1.2907861 -1.369616 0.87904906 1.820402 2.0916033 1.3746536 -0.2525809 -1.4898074 -0.7166828 1.7240596 2.0505583 1.7407023 2.2724445 -0.786785 -0.5227614 0.0498207 2.056812 1.0453092 3.5343363 -0.5770482 -0.42303684 1.110834 0.21244146 1.9542484 -2.797826 0.099146076 3.7599044 -1.8925288 -1.176891 1.0107784 -0.17456034 3.1970003 -4.41641 -0.5940515 -2.2751198 2.8977244 -2.6966038 2.842691 0.94974554 2.1318207 -1.5818125 0.29496652 1.9223812 -2.740534 1.2106656 0.2593096 -3.4717185 -2.091168 -0.55397046 -0.44664168 0.8450685 -0.6631465 4.569118 0.0069696754 -2.1948524 -1.0897619 -1.5271323 1.4104337 3.7067497 1.8924307 -0.79482937 3.18428 0.07004517 -1.5131282 1.84242 -2.0022686 -0.6535223 2.1781096 1.051199 -2.852239 0.018160053 -0.6909924 -0.21962631 0.9269962 2.8260415 -0.13758159 3.3682835 -3.3721642 1.6342078 -0.28190282 -2.5959728 0.5345032 5.2681127 4.539951 -1.2625244 -2.932722 -0.0068237484 0.14140683 -1.2524846 0.667912 1.0795074 1.1125214 5.468199 -1.2075645 -1.4036238 0.93309265 3.7935526 1.6615916 3.1169941 -1.8524671 5.0037107 -4.965308 -1.3141136 -4.844923 -2.3024194 -0.022798967 3.4505777 2.0378654	D-arabinonic acid is an arabinonic acid. It is a conjugate acid of a D-arabinonate. It is an enantiomer of a L-arabinonic acid.
16061287	13.548076 5.8030987 5.2152715 -12.415089 -12.872571 -11.240029 -12.548158 3.83629 -13.914163 20.673977 26.993702 -8.137465 18.295336 8.665148 9.790822 -13.571728 21.72556 1.0763147 -23.213175 2.057944 -0.931968 -10.855931 -3.3333144 -19.251608 -17.694077 -0.51662695 18.215397 34.223064 -9.816537 -14.859459 -4.6881113 2.4502208 -3.0855436 8.512906 25.719385 11.334509 10.171288 0.8925215 4.6692495 6.524809 9.779789 -3.509215 1.7093973 -8.282488 -3.1966794 9.770803 0.5189996 -3.6401525 -2.1911645 -3.148665 14.51842 4.4824758 4.7473397 6.905906 1.6047206 3.0888953 -7.5106106 2.5533478 4.461041 -10.334552 12.458566 -6.644478 -0.16388443 17.23866 -2.142536 3.505687 7.531257 1.3314753 13.211456 -13.858362 14.055313 2.815617 -23.529724 2.9331946 -6.6009984 -0.9244026 -18.82749 11.522061 10.390165 6.9433136 -7.935354 4.0884624 0.49945578 19.912611 2.2890835 -3.6761975 -8.477281 -7.157833 14.191728 -3.9113486 1.865586 1.0693978 14.07539 5.697558 -2.787296 2.55777 2.8612845 0.95834935 -2.1880581 3.414893 10.307416 -3.1595488 -5.7991323 -2.456127 -5.601519 10.258144 -6.667789 2.7974029 10.702271 9.666478 -6.4982247 1.8820869 -25.180367 -17.633394 -3.6227398 -5.8914747 -11.699408 14.755943 8.511579 19.55979 15.081372 -4.3589234 20.684778 2.000304 7.8588266 -25.713879 14.387812 13.960178 -4.7712083 16.864395 5.377774 -8.014952 -16.99042 8.443797 9.5115 -7.9388633 -2.3644564 -0.15479147 25.630104 13.462548 -7.4641767 -0.17778485 5.760247 11.2447815 14.191336 -38.944187 -12.294909 11.091118 -11.197812 -5.1922107 -11.154224 -5.144008 -17.83394 14.317627 10.036581 -9.114152 -9.094358 15.529017 23.646803 -7.712216 -14.088949 15.282335 1.8085784 -11.8201065 6.7657824 6.7317104 5.012592 24.280602 -10.620013 -1.1195853 2.0717757 26.44863 -4.6721883 11.661047 -7.401246 -0.9244107 19.016008 12.325928 -7.1914587 -3.1956666 9.244641 -4.814152 -16.444548 -3.2343433 2.8336716 1.3518714 -15.930443 2.1878445 -5.0241156 1.5733206 6.933834 14.920857 9.884211 -7.4122167 17.708878 16.504784 18.096834 -9.175064 11.841373 10.35129 7.150522 4.5540867 1.363753 2.5822363 -7.9081845 -6.3702726 4.7535257 -12.768854 11.206996 -8.581376 -0.9075569 8.956153 10.355644 -6.892005 9.666365 -3.335637 3.2993784 -8.046496 8.101277 2.5701988 3.4598844 13.500704 -11.39495 2.798775 -15.938755 9.667527 -6.9799714 4.8522444 3.6377153 10.753728 3.0614 9.597557 1.7231612 -7.4008613 1.4247756 -7.098243 -2.37391 -12.502469 -10.688707 -19.608505 -6.777928 5.1296854 2.52531 -10.167172 -1.9984303 16.241142 -7.124402 1.5541539 -9.904019 12.071962 5.702968 9.50842 3.5047057 4.008495 -1.4018946 -9.035948 8.879721 -1.0656033 -7.381743 -5.9352055 1.2086545 -6.783951 -10.944328 -5.998284 -4.774455 11.499171 17.619799 3.6764686 11.387586 -3.6022668 -7.3404183 -8.990086 3.9316006 6.923273 -6.904083 9.085036 -5.221705 14.255752 5.4773245 -1.7294794 -22.73766 21.285381 -13.292407 -0.9743159 4.731085 4.4683537 -3.298839 -0.58119154 12.767302 16.742086 12.357683 7.9739804 4.4602704 1.0063705 -5.898685 -7.914454 -1.1625432 12.495496 8.580266 3.8253644	1,1'-dihydroxy-3,4-didehydrolycopene is a carotenol that is 3,4-didehydrolycopene carrying two hydroxy substituents at positions 1 and 1'. It has a role as a marine metabolite. It is a carotenol, a diol and a tertiary alcohol.
14601092	0.4260842 9.400727 -1.4548917 -6.075056 2.4679196 -8.535361 -11.599189 3.582138 -2.4335527 1.6789848 9.662514 -8.777316 1.0054626 9.818338 2.6298525 -0.7982409 1.3353711 1.3150815 -14.711576 7.4559383 -8.91356 -2.274011 -3.0616968 -9.37981 -5.6297545 -1.3772297 -1.9576086 12.885868 -2.830288 -4.4566035 3.097545 -1.039964 3.8738837 6.477844 3.8976638 3.095215 2.6611235 4.09947 0.63534814 -2.734994 -5.0214787 5.2394776 1.0843164 -5.3614626 -2.5541801 -7.3866897 9.5287485 -5.6344194 -0.56678236 6.080904 9.587824 0.28584176 4.809067 3.1795132 1.0716492 -0.3551249 -3.1032407 -2.5767925 -7.6159244 -0.42344022 -2.2057319 -2.7256956 -1.5416019 6.6746354 -0.9541257 1.2250372 1.4703302 0.5038099 2.2227879 2.7784903 -1.2822664 3.5281005 -2.9555757 1.6789085 -4.02214 0.21866968 -7.729557 11.43243 7.3273387 8.88281 -0.2873363 -4.173819 1.5607765 0.19828421 -1.5214208 -3.1401749 1.3333691 0.25594682 14.741633 -4.7009263 -4.4953437 -9.713365 -0.84547126 2.7119915 0.29853958 2.6829102 1.1682898 -0.9582894 -5.580762 1.6848291 -0.29183364 -4.8855815 -7.6230807 -2.9146056 3.6264982 1.8955892 -0.23453787 -6.536542 -0.95778674 7.0333905 -3.6555007 -5.963241 -5.1756306 -2.1536305 9.661445 -5.109544 2.9428625 3.3657663 4.0357313 5.726831 4.219776 -2.8599596 -9.380822 -3.589415 10.704443 -10.424184 13.196103 7.793892 -0.093338236 2.2245595 5.86692 0.19828936 -12.48564 6.8887415 10.780746 6.199395 -0.55052406 -3.6186461 4.730855 6.6684794 -1.8994867 -0.7865633 -0.66064817 5.030478 11.52802 -10.8113165 -3.2865255 7.004852 -9.081383 1.6670498 8.706227 -2.2378254 -12.213607 2.0179138 -0.38972002 0.4981023 6.19077 2.9562912 4.59858 -8.792547 -3.2563915 -1.9128247 -8.339837 -4.7760477 4.2281322 -7.1167197 16.420778 7.1447515 -4.7703533 -2.8589375 -0.15523727 -0.96415895 8.946027 -2.8374672 2.849085 -6.149558 4.9508333 -0.5680551 -6.6195164 -0.13075326 5.743189 1.2568523 -6.2788424 -1.5777193 7.820419 0.7030973 -6.0839663 3.215492 -2.3155699 0.38615513 12.774079 -0.4203295 -0.013183206 -3.248097 -4.465581 -3.9372487 1.7104456 -2.201579 -0.46807462 -0.91729355 2.4715948 -8.40979 3.354196 6.3673477 1.9552063 3.4086885 -0.96172965 -0.8510116 7.1945643 5.787123 -3.1261265 4.41026 2.654383 4.127915 4.8921833 6.4272304 -2.683745 2.7683382 -0.79058385 -1.8007259 5.8958883 -14.239834 -10.665891 -3.7583282 -9.366866 -0.17633483 5.9952517 -5.3386917 1.6440136 -2.2055366 0.84434605 10.758484 2.8715873 -4.743504 -1.888928 2.7872565 1.3233714 2.4043136 -0.6025975 0.54166484 0.6937511 -7.083243 -2.6891756 0.16626236 -0.24778411 -1.9155802 5.7311616 0.36837155 -6.4936533 1.0202287 1.9962403 6.014622 8.171267 -1.8908964 -7.5940504 2.2285402 3.3835888 -7.8945127 0.36065584 -5.816533 -3.9909663 -0.94907606 -6.373591 4.177293 -6.626955 -1.8054858 -5.373717 1.0099808 1.7754188 5.381678 3.496532 -3.7793412 1.6957555 7.60716 17.872955 -5.786737 4.383782 2.2196343 -0.4806021 -0.28017384 -8.408704 -10.848782 -6.7498255 9.630038 4.28612 -3.2077012 2.927043 -6.0335364 4.6924534 -2.5211093 2.7986999 2.4619596 9.918073 -6.1025934 3.666046 -7.5821733 -0.89345413 1.3403949 -1.7209774 5.700945	Quizalofop-P-tefuryl is a tetrahydrofurylmethyl ester resulting from the formyl condensation of the carboxy group of quizalofop-P with the hydroxy group of tetrahydrofurfuryl alcohol. It has a role as a proherbicide and an agrochemical. It is a quinoxaline herbicide, a tetrahydrofurylmethyl ester, an aromatic ether and an organochlorine compound. It derives from a quizalofop-P and a tetrahydrofurfuryl alcohol.
5281387	4.3637085 5.983737 -2.5493307 -2.3628314 -7.22182 -3.9262147 -6.9221473 -1.3623137 1.7425516 9.290436 9.035137 -3.9972715 -0.60654444 13.460355 3.8474958 0.10902023 13.981643 -1.6455793 -13.280141 4.0428104 -2.226863 -12.71652 -9.414235 0.2694653 -9.044511 0.058801085 0.8338001 15.578212 -0.16843456 -6.3916826 1.6505632 -0.22570094 -0.97872186 6.3018622 13.401191 1.397223 0.33843774 6.1824307 -5.3199816 -1.9118375 -4.617652 4.090188 11.789015 -4.5725675 -1.4907947 -2.0668745 1.9937099 -2.9724176 -1.7494098 4.813964 8.5383 -7.4588413 6.770997 -0.23281339 3.0077875 9.125034 -4.503078 5.4007215 -2.7313156 -1.6478413 7.4239388 -5.0688004 -3.547389 15.820425 -5.6929893 -2.6511893 3.6095045 4.740148 3.0637338 -5.100507 -2.6642838 3.4388263 -8.937177 -0.18851845 4.6717577 -2.5250142 -3.4640884 10.493044 5.306095 5.3087263 -5.7038536 -1.929188 0.9286279 8.455039 1.7470496 -6.961754 3.5770614 -7.064316 11.736224 -5.531608 2.2698624 0.78004 -1.8890543 2.2641072 -4.807079 4.857433 0.93694556 1.7940277 -3.5076761 -4.768804 4.8163033 -10.745287 -8.737045 -0.73835856 6.2232747 5.7765365 -5.1718287 -8.012242 -3.1826925 6.999351 -8.1624365 2.886283 1.4348801 -2.7106493 8.24365 -6.3181267 -0.9508813 0.27500176 6.36397 8.421291 3.0108893 3.4298112 -1.4424458 -1.0131755 8.739554 -14.797118 11.082444 4.279669 -4.822811 8.6703205 2.0710688 2.4082398 -13.268925 4.488771 12.330255 3.617347 4.3650756 2.627646 11.242965 10.97013 -3.491879 -1.3753507 -1.3237941 5.706372 2.065776 -9.50708 -7.0502834 5.9607377 -7.3268766 -1.5334053 -4.1794796 -0.6477321 -10.970112 3.2465935 4.848741 -1.9673109 6.576535 5.6928034 6.9501214 -6.07362 -8.111299 3.4369853 -5.0276213 -4.77477 -7.351154 -0.35268176 9.581594 5.099634 -9.17756 -4.7663393 1.2897316 8.615346 1.3818558 0.18418542 -4.4790416 -2.3285115 1.2848132 7.07782 -0.13657993 2.9846978 -4.8686905 2.6771407 -9.834232 -0.28985897 4.8165965 -1.7546703 -7.277412 1.5556078 1.6120106 -0.31047451 6.669854 6.329888 4.760537 -4.0082464 4.689518 1.5605628 8.66615 -2.7297723 2.2301533 5.841636 3.8528104 0.9581101 4.2554626 9.140956 4.6394625 3.9538631 5.079933 -2.379312 4.430707 5.3566027 1.0682862 -0.26090458 -4.0235925 -9.086584 2.890105 0.7769103 3.6554742 -2.2454789 -0.5641362 1.3510311 3.104165 -3.2405186 -3.902566 1.32701 -1.3054703 -6.07308 -3.501581 0.6920017 1.0134612 4.649812 0.09926888 0.26529986 5.0252023 -3.659478 1.8108373 2.3840756 1.6798067 -1.9984474 -5.087603 -11.611144 -4.6131206 -0.08432439 -5.4600167 0.9704778 -4.026772 -1.9965556 -1.9968457 5.4337773 -3.9794078 -5.676935 2.9177012 1.9935089 -2.2650943 3.33509 1.5483952 4.842688 6.2680564 -5.065131 2.3260367 0.9492824 -8.917214 -1.4040159 -6.255874 -2.07804 -6.839315 -3.03214 3.9614458 -0.7200036 4.5472684 -1.7257596 0.2045394 -2.9209213 -3.2026446 8.930785 5.653094 -0.9171278 -0.3978846 3.2123368 -2.0130062 -3.717484 -14.621632 -0.91682047 -3.271759 3.5534775 0.5521062 -7.6072803 -10.807375 -0.33687514 10.069913 5.9825583 3.2852688 -2.8752685 14.481756 3.5004282 -4.9591494 -12.481781 2.7247949 -2.7037346 1.9300066 6.076247	Ophiobolin A is a sesterterpenoid that is ophiobolane with a hydroxy group at position 3, oxo groups at positions 5 and 25, double bonds at positions 7-8 and 19-20, and an oxygen link between positions 14 and 18. It is an oxaspiro compound, an enal, a cyclic ketone, a tertiary alcohol and a sesterterpenoid. It derives from a hydride of an ophiobolane.
9809542	3.6194205 5.651256 2.8636024 -3.0943372 -8.224148 -13.197654 -0.6087472 -0.7041146 11.239986 12.8688135 8.087148 -8.996704 -8.14278 16.44699 6.50887 -0.080323316 20.900742 -8.091661 -25.86061 7.0653324 -5.6675377 -21.689646 -11.663324 -4.4828196 -15.154399 3.1765392 2.2506077 22.12901 1.1468128 -9.614576 3.0076702 2.35142 1.3861228 12.023355 22.846401 0.3194183 -2.5930948 9.980956 -4.611298 -1.7884943 -11.920486 5.505655 11.853202 -6.154826 -5.810658 0.25414407 1.3464236 4.0304766 -1.0955019 17.14292 9.844037 -9.437059 12.4471655 1.0809389 12.220763 10.791605 -3.600301 12.802646 -3.506859 -4.8940763 11.905707 -12.002358 -0.6156433 19.983679 -7.865774 -5.7207956 6.5432 5.490734 3.5008152 -10.460952 -6.030267 4.9599853 -17.398514 3.9623826 5.870741 -6.1786637 -10.188086 16.257711 4.316402 2.1051524 -8.366121 -4.217717 -4.138667 9.842234 5.13503 -6.109206 10.335974 -4.1648145 13.807267 -4.113872 4.463263 -3.0047994 -0.5659723 2.807586 -1.2284817 2.912593 7.546037 7.1982236 -2.7885797 -7.002161 8.705412 -8.532451 -12.821299 1.1563569 10.527443 10.394886 -8.178468 -4.585863 -0.81854314 13.077256 -13.844556 8.227527 4.2421384 -5.6056933 13.763835 -13.154968 -4.077968 2.8035579 13.081778 14.71706 9.499352 6.0579295 -6.8688126 -3.4361804 10.800891 -25.300306 17.766573 8.765782 -12.965044 15.922734 1.1590371 2.5305786 -18.853052 12.393068 22.186953 6.9219065 6.2820654 3.0784295 21.715723 16.79584 -14.486805 -0.6568011 3.135168 7.804393 15.687818 -16.341743 -14.039057 14.74753 -16.122887 1.443441 -1.2060814 -0.7355488 -16.029346 7.88558 6.5412636 2.5981426 14.853844 12.67656 22.521614 -8.787815 -17.68971 3.5779629 -10.46088 -6.270427 -11.564668 0.74662846 26.502232 10.884401 -15.086323 -4.4107666 9.07638 16.731071 4.0771813 0.7511444 -5.6467457 -4.580189 9.4974165 16.840012 -4.8027563 2.1444206 -9.5726795 3.9617505 -14.105969 0.5607705 6.765656 -1.5605748 -3.9986768 -3.8920817 3.9610085 0.12400037 10.810778 10.19789 6.1944222 -4.494027 9.067984 8.539226 9.111164 -1.2983577 3.5537188 7.031443 4.7857695 4.731522 9.000175 15.679757 5.899188 2.7955244 4.227449 -2.719028 3.3133585 9.022371 1.8863565 0.038076907 -12.565996 -11.208322 0.42624873 7.1037154 0.6414386 -0.59044194 6.466655 -1.1754857 4.0034475 -4.710624 -6.133619 6.4962683 -4.938296 -13.36688 -10.096259 5.016422 5.6730523 8.536756 2.059405 3.6076944 4.049433 -2.0127711 -0.9212284 3.8981514 11.692566 -2.009845 -12.44692 -15.778927 -7.4634404 2.1463377 -5.536302 1.4174035 -0.84940904 2.0913832 -1.2234385 2.518495 -6.3044004 -5.3992343 3.5295815 3.8944244 -6.175598 5.562822 4.877908 12.756933 5.205187 -13.138276 -3.013358 3.6506968 -13.339721 -1.9550992 -4.8115716 -0.5524919 -2.1467776 -5.4135184 8.9479885 1.9212825 11.273499 -4.585603 -0.06354287 -2.3361013 -1.8863235 9.289296 16.400568 9.234133 -4.947625 -1.3505355 1.5773588 -2.0882912 -12.310268 -2.5083072 -2.3614173 -1.9568834 4.3327565 -10.990059 -16.245304 -3.9696279 18.689936 9.253571 8.677061 -5.568187 25.812601 2.7874906 -3.6624777 -22.956186 1.7405618 -1.1126466 7.958697 8.128511	Ginsenoside F1 is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite and an apoptosis inhibitor. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a ginsenoside, a tetracyclic triterpenoid, a 6alpha-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
1550734	2.0870528 2.2474043 -0.044011027 -1.8449602 -1.9470648 -3.4587364 -2.882616 0.36279726 -3.1084914 2.2900836 5.1285424 -2.0450506 3.083827 1.2661533 0.92592406 -1.7891113 2.6596563 0.7938877 -5.018556 2.2995186 -0.21817344 -2.1915205 -0.198957 -3.2680047 -2.7911868 -0.55493927 3.022578 4.461696 -1.8757074 -2.3453417 -0.9933734 -0.56314474 -0.87910527 1.9443786 4.8609586 2.5976005 1.1043001 0.4564316 1.7402593 0.92820174 0.8987458 0.10029212 -0.47912455 -0.14618006 -0.94704926 1.3520787 -0.46720356 -0.8306786 -0.61367816 -0.9276763 2.5362256 1.433089 -0.23739569 1.3090764 -0.88465303 -0.11834851 -2.0807235 0.9705992 1.2012434 -1.5316186 0.69630367 -0.531801 -0.8008746 2.376939 -0.68098754 0.87898624 1.7554783 1.2323762 2.5035787 -2.8710523 3.3466873 0.68654805 -2.6166341 -0.7396209 -0.9021994 -0.8301754 -4.1904554 2.7853582 1.6598432 2.8280156 -1.3423389 -0.17554604 -0.28494266 3.9788113 0.68978477 -1.5678669 -3.8419046 -1.3005717 2.979574 -0.8452931 0.6486247 0.3859328 2.308042 1.0765996 -1.4353738 0.19876325 -0.46569654 -0.9878502 -1.7297981 0.28157568 1.9296808 -1.6204648 -2.0620444 -1.0467987 -0.5048952 2.0378504 -1.1129827 -0.24377759 0.6880722 0.5178536 -0.168207 -0.7832976 -3.6729681 -2.96097 0.12827457 -0.7171901 -2.7395787 3.481276 1.2759708 2.9059546 2.458524 -1.4083974 3.1514988 -0.2576898 1.8484473 -4.338896 3.3214881 2.2291214 -1.7039894 1.4949547 1.0299258 -1.3634577 -2.7929153 1.6665177 2.342066 -1.4444773 0.5140497 -0.3899393 3.9578555 2.4171793 0.7783135 0.5105307 0.50066715 1.2503899 2.760784 -5.437603 -2.1229732 2.3884106 -0.7140887 -1.3919264 -1.9181597 -0.75583035 -2.260773 1.6019168 2.141769 -1.4667649 -0.9634055 2.0885868 3.5878747 -1.4169781 -3.4288545 2.895424 1.5341814 -1.0112005 2.4069498 -0.46249568 2.1009657 4.3626633 -1.1331059 0.077740304 -0.8683348 4.209906 -0.022359535 1.8817269 -1.7063222 1.4106317 3.628345 1.2321349 -0.36210123 -0.38708755 1.6912117 -0.7865887 -4.1370463 -1.431252 1.1495515 0.46920982 -3.4533417 -0.54151 -0.55026186 0.8091624 1.9830506 3.2191074 2.0808735 -1.2608683 1.9508196 2.545366 4.5597043 -0.96258473 2.2106636 1.3258381 0.9337293 1.1964436 -0.15202032 0.40503845 -0.6710607 -1.2544628 1.5783942 -2.7144725 2.0853174 -1.257265 -0.15655003 1.3279599 2.5828161 -1.6755602 2.883254 -1.3244623 0.73686075 -2.9288042 1.1662757 -0.294455 -0.1810299 3.4366167 -2.1632264 1.3665563 -2.4418526 2.0644703 -2.0816596 0.46106207 -0.14436957 1.6787565 1.1110387 1.7285216 0.89976126 -0.70616525 0.44266015 -1.8106401 -0.8211417 -2.2608235 -2.627375 -3.4374611 -2.112154 -0.34223926 -0.36783993 -1.1825507 -0.6915349 1.456028 -1.4008962 0.45655984 -1.7490245 1.4164248 1.780233 1.4138262 -0.37423453 0.16356242 0.16217418 -1.679488 2.8158612 -0.2673393 -1.5051322 -1.8620925 0.8601535 -2.1525106 -1.8183664 -1.7250569 -1.4138329 1.6047561 4.471013 -0.019047491 1.5498728 -0.40366128 -0.98555124 -1.4001763 1.0222785 1.4136525 -1.582191 2.1791172 0.012205407 1.985066 0.18100172 -1.1895099 -4.0174994 3.7720742 -1.175432 1.2457469 0.25781047 1.6015857 0.40025818 0.21163641 1.4693282 2.5928814 1.938469 0.45508528 -0.5016923 -0.1204467 -0.35798618 0.096229725 -0.42523852 0.9281961 1.5834401 1.4936156	(2E,4Z)-hexa-2,4-dienoic acid is one of four possible geometric isomers of sorbic acid, having trans- and cis-double bonds at positions 2 and 4 respectively.
656506	-5.0649047 4.8959737 0.2192061 1.3066967 2.331355 -15.854336 -2.3404076 0.4915967 3.0230951 4.9234567 1.5327187 -7.1638145 -2.598672 9.130356 8.0513525 -3.1418142 3.6209652 -3.293417 -19.37934 10.391319 -7.300729 -7.5132194 -5.0063553 -7.685723 -3.3626397 -0.031921953 -0.3074091 7.479579 -5.3500314 -5.868425 -4.396198 -1.3784217 3.1852431 6.966282 7.7063923 4.0736065 -3.620969 8.636923 -0.17887159 1.3555646 -5.7009883 1.8109169 1.7770921 3.945353 -5.274624 -2.3052943 6.326207 0.69947124 -2.3108797 13.180155 6.366343 1.0112978 9.880206 3.4881892 6.0129204 -0.4998784 -6.865168 1.2646718 -4.106272 -2.4231238 1.2174941 -5.4750953 -0.06355253 3.741107 -6.774493 2.0072987 -1.6516131 1.7500869 -1.8750093 -1.3402269 1.8172016 3.796948 -4.3934603 0.94219804 -1.5165029 -4.7207336 -12.489749 8.869794 2.8383243 8.367073 -0.13797936 -4.7616267 -1.2562029 4.1855574 -1.2783864 -0.7639507 4.5030885 1.2024841 6.293702 -1.641146 -1.0673269 -1.9855369 -2.182578 3.6597893 1.4677552 -2.1324902 5.3403926 -0.30350935 -5.0467525 -1.1800903 -1.6374092 0.70819676 -11.2038355 -0.7829109 8.096466 0.9335653 1.2133343 -2.2183743 2.599451 3.775869 -7.167738 -0.4498961 -1.2943875 -3.554953 8.726009 -6.59554 3.2568078 3.558568 4.601861 10.760901 7.0407014 0.6486234 -9.837461 -4.6316376 9.128663 -11.763818 11.254306 5.358426 -3.8097947 7.4385223 6.160797 0.3438194 -7.7885857 10.256341 11.974578 1.6213009 1.8190917 -7.3063927 7.2476177 10.353783 -9.090823 0.952172 2.5455663 4.5277877 20.88177 -4.4787498 -5.588629 7.6537404 -10.570594 3.532798 10.569889 -2.8162324 -9.784744 1.1351298 -0.4049533 3.5546656 10.152246 3.2026901 11.336041 -6.3527594 -9.723464 1.7258143 -7.378864 -1.6952173 5.449208 -4.4533587 18.50379 5.282292 -5.43987 -2.363459 3.103787 5.769309 8.222492 -1.9372711 0.51402676 0.48374227 10.331817 8.055137 -3.770966 -3.5974846 1.9119118 3.1571703 -5.248119 -1.5121588 4.9393973 -0.63087773 -3.1291604 -2.6353698 1.9605787 -0.42401856 10.917005 3.416571 2.1235836 2.6217256 -4.6282525 3.2274442 4.1170025 1.1444702 -0.14411889 -2.2942207 -0.82574755 -11.572965 7.3803563 7.1725454 2.9037757 1.2590216 -0.6790508 -1.4714726 5.7577386 6.9534655 -1.8757393 4.769994 -2.5915837 -1.2996988 2.6045368 6.302352 -4.1226797 1.901126 0.69172955 -7.4762936 -2.6448722 -5.000916 -3.279107 3.1347923 -9.060704 -5.207989 -1.4441643 0.5638952 4.678784 0.8721472 2.6620603 7.0506725 3.4011264 1.5874591 -3.913309 -0.74775845 6.088726 -0.27783075 -7.9734664 -3.397092 0.92681754 -7.002345 -1.7615621 -1.6557212 2.3107173 -0.1399624 5.25138 -6.23303 -3.9012847 2.145279 2.4582891 7.0701427 -1.1320832 1.6160336 -1.6052712 4.0238466 3.4892688 -12.891534 -2.9229298 -2.1282177 -2.4790485 -5.8425684 -3.3665721 0.08707013 -4.722338 -4.899489 3.920858 4.815519 5.1927066 3.9331732 0.5542655 -2.4944513 0.73390704 12.063035 15.142852 2.3708818 3.4547849 -0.9574133 3.8007467 -2.4076211 -5.728328 -7.363927 -5.1911683 5.1125956 10.51916 -9.221582 3.2195134 -1.6278343 12.218691 2.946042 7.9949136 -3.04092 13.334877 -3.0326402 2.8044822 -6.7118545 0.09102033 0.18722838 8.474529 3.8227875	Glucobrassicin is an indolylmethylglucosinolic acid that is 1-thio-beta-D-glucopyranose having a 2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl group attached to the anomeric sulfur. It is an indolylmethylglucosinolic acid and an indolyl carbohydrate. It is a conjugate acid of a glucobrassicin(1-).
71768068	1.3183149 5.6339417 -7.614734 -2.717994 -6.389 -6.9050694 -5.570196 2.0888872 2.4193845 5.3618584 4.7586174 -7.671693 1.199354 15.461377 6.21471 -3.368909 8.655004 -0.71609056 -15.263683 4.555242 -2.5713174 -13.442956 -4.0367227 -1.5568926 -1.4199357 -0.341946 -1.0592554 11.779545 -1.238917 -8.721977 0.048804224 -1.529461 3.1206331 7.727747 6.929522 5.4836655 -1.183121 3.769168 -0.88650745 -0.35775816 -2.5559175 4.2996793 7.4597178 -10.228617 0.31878763 -4.1719394 4.141052 -3.1434019 0.4459902 7.1976805 8.707298 -4.172117 5.6719446 4.926497 1.3606837 5.4397006 -4.509512 -2.590844 -2.3308644 -0.55147827 4.4174104 -5.088113 -5.099956 4.6193295 -3.8564527 -0.23870486 3.7176163 9.888287 -2.5535185 0.9445345 2.55406 1.375768 -8.288499 -3.3052666 0.093872786 -6.6962805 -6.058044 10.490326 8.2900715 10.561122 -0.7906304 -4.159872 2.4279776 6.622561 2.30964 -4.273441 1.7364511 -5.5935383 10.7147455 -6.929128 -1.5441413 -1.5440774 0.32950175 -0.16559479 -1.6677663 5.387512 1.6121548 3.9281187 -5.181052 -1.9938513 0.7486277 -13.896773 -10.277464 -1.0809802 8.685677 1.706106 -1.0077778 -6.3718653 -1.3913934 0.8924704 -5.1275826 0.6335504 -3.727926 -4.407041 7.9071646 -2.9329906 3.2573545 -2.167651 4.24704 8.41209 3.5701678 -0.13330857 -4.300215 -2.7287407 7.2195244 -11.251931 10.695769 2.4588475 -4.612667 6.797627 6.313911 2.0286767 -11.031357 1.6050287 13.771634 5.9630446 2.0034914 1.681723 8.300863 13.064588 -3.623095 -2.4936094 -5.567981 3.5292182 8.793066 -8.043813 -6.0719 3.3808434 -6.3290644 -1.9897352 3.4530904 -5.3349557 -17.248566 3.88846 -0.6863242 -2.6318817 9.23534 3.8204339 0.20418824 -7.143004 -4.2932568 3.3852718 -3.5489545 -3.2450747 3.2884738 -2.1305568 13.507767 7.4413033 -7.4264107 -5.4485507 0.21765395 6.70175 5.141861 0.25691664 -1.6788538 -3.793202 3.3954093 5.554594 -1.0780777 4.8015246 1.5070202 0.33950776 -11.021035 -5.7330937 0.30938786 -4.3328524 -12.187468 7.728989 0.82934356 1.2812304 5.441151 3.9067745 2.1578865 -0.15203305 -2.0683699 -2.2082586 7.720768 -3.0975296 1.1382713 1.2534485 -1.3800057 -8.973817 1.3832271 8.465881 -0.7503761 2.3383598 3.0968916 -5.721595 5.6618953 2.6303341 0.8663194 8.055545 1.1966714 -3.4655018 4.54957 0.11899724 -1.5833191 3.1282833 0.79402405 -2.7036343 2.2015765 -8.86858 -4.4059696 1.2864463 -5.6995325 -5.1591163 4.749608 -2.9805796 3.4371808 -3.4290187 5.75865 9.587062 5.957 -6.0100813 -0.54727745 -0.59247327 0.12499905 -1.5440983 -1.7681512 -8.7245865 -3.826262 -4.217324 -8.79115 2.6519961 -2.4618328 -5.194912 3.7320683 1.1413378 -3.7880847 -6.169754 3.5658553 5.6213317 -1.1116872 3.1155837 0.8089259 2.787747 5.4696836 -2.9345133 1.4820254 -4.6108294 -3.6248899 -5.057677 -7.4677753 1.2341403 -8.837367 -0.36773357 3.3074765 -0.91917527 0.25987756 2.1823418 2.7417893 -2.253902 -1.1565766 10.284121 4.017646 -4.0729294 3.5374072 8.115256 1.841224 -2.6486328 -12.397286 -4.679692 -1.2215848 7.790235 5.492839 -7.0120506 -4.782192 3.2022574 8.69921 4.0093718 -0.4595278 -0.27446574 10.44922 -1.2772782 -2.1024213 -10.442351 6.5597234 -1.1773065 0.763049 7.79875	Chaetoglobosin L is a macrocycle isolated from Chaetomium globosum and has been shown to exhibit antifungal and cytotoxic activity. It has a role as a metabolite, an antineoplastic agent, an antifungal agent and a Chaetomium metabolite. It is a macrocycle, a cyclic ether, an oxo monocarboxylic acid and an enol.
52921667	-3.6783628 19.471958 11.309149 0.5616721 2.7702231 -48.962776 4.6286488 -1.4041513 30.642307 8.683475 -3.3300617 -13.2699175 -23.920723 19.921669 12.676858 -6.233863 12.586869 -18.895739 -59.556816 27.420614 -13.115045 -34.43257 -25.81254 -12.026185 -24.304337 7.034179 4.193628 13.437495 4.4715676 -13.101876 4.385231 -2.4587345 8.242594 20.784515 42.73266 -1.3899004 -11.332752 23.736807 5.140282 -0.67406857 -29.115372 7.7294354 -5.129323 3.6215181 -6.772045 1.5285703 -1.9774956 15.587799 -2.119961 49.988094 16.138594 -6.915328 22.803225 0.77572733 35.993862 1.6853135 -9.768976 21.308168 -8.756443 -4.0271983 9.135638 -18.42906 0.2446208 13.608683 -12.7823925 -2.3508039 7.9978004 10.564262 -3.5305176 -20.395285 1.976341 11.4898615 -19.404305 12.353061 2.807473 -14.662212 -37.81537 29.014538 -4.9672585 5.1178603 -18.40614 -17.522123 -11.081549 5.48945 10.980114 -2.9466782 23.201166 6.5991774 16.945007 -9.907853 -1.7570854 -3.0637329 -0.9556658 4.6762295 -2.0430124 -13.300684 20.526274 8.260288 0.45106375 -8.612299 21.428173 -1.1048623 -32.413467 -0.53075 23.429447 11.54939 0.9343469 5.491937 5.0672426 8.552971 -15.836965 15.517468 12.6682825 -6.529654 35.38888 -22.494778 -11.7307415 10.114578 25.865957 18.012857 24.124838 7.233907 -29.979778 -8.9370165 12.409662 -47.620064 35.674324 18.127207 -30.417599 18.64586 -1.4315711 8.265242 -25.128834 35.29452 52.533585 12.297652 15.157212 -7.414121 32.47385 31.900854 -20.280933 1.5531108 10.526568 8.15279 53.190243 -14.627479 -19.95336 37.028954 -29.894028 6.6851807 24.607365 9.514 -22.077047 7.6536145 -2.123402 17.46 43.144283 23.301594 45.176197 -10.437822 -41.608803 3.6132967 -18.645573 -1.2188522 14.162913 -5.6389446 68.91464 16.394262 -21.935038 -0.5528091 19.192194 25.908998 19.17523 -7.9964395 -6.8469167 4.3861523 28.168919 26.212597 -5.9773903 -1.2685065 -26.892992 5.8125563 -24.168348 -0.8942555 3.5936184 -9.782364 10.544474 -21.738565 6.410021 -4.406644 15.372716 12.955262 4.7474036 16.634016 2.079156 19.414185 2.798673 2.4905353 4.320374 4.718381 3.3295028 -2.6271882 13.3377905 30.651676 14.049252 -2.8914847 -8.501925 0.83171713 -1.4948364 20.305386 6.003768 -5.5931797 -20.480278 -10.010768 -13.760461 19.51062 -4.7105613 1.7827797 12.222712 -17.589596 -6.3891244 -6.1322236 0.85866964 22.349207 -8.373817 -24.938204 -23.933786 4.5527105 13.69612 8.334539 2.2631807 5.7585807 9.118606 5.767947 -7.2270546 2.1504245 29.364122 -0.9714734 -32.084145 -14.611318 -10.386183 -6.9560027 -3.006464 -2.9923456 21.792736 6.7788353 2.6550078 -18.05973 -4.762568 -5.1313224 6.945845 7.987522 -16.15726 13.657038 18.569239 22.606535 -1.2219855 -36.54033 -17.916254 9.349998 -19.24008 -14.01653 7.4220424 -0.99388695 5.08169 -11.103534 18.440695 10.19051 20.625439 -2.7034693 1.8079501 3.3203163 1.2629027 0.3265357 37.247826 36.545567 -1.7527387 -16.936878 17.158325 14.704226 4.8370094 -9.975494 2.9676185 -1.2065293 23.46535 -20.903662 -14.819317 -12.190562 28.736383 9.115281 7.54136 -12.565399 42.013027 -2.0091085 11.769085 -32.215088 -4.847831 -9.970004 18.908045 9.287148	Alpha-D-Galp-(1->6)-[alpha-D-Galp-(1->2)]-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp is a branched hexasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively.
135886644	0.30110484 14.700421 -11.146369 -2.5173054 -8.508077 -17.694227 -13.298688 2.2352545 9.441793 9.651591 9.5483 -13.949431 -5.287546 32.899334 12.12528 -0.65784985 21.89738 -2.414594 -33.741867 14.1851635 -9.454438 -21.000616 -11.701832 -5.984927 -8.871203 -2.9064434 -1.8708133 24.896965 -5.8634644 -11.802566 1.2915126 -3.848353 5.6237235 14.942528 19.80129 3.9916022 -0.038731188 12.077751 -3.3717444 -5.238656 -4.953653 8.9609 1.7866858 -16.49581 -0.012679875 -9.121336 9.186871 -8.67728 4.167136 15.006397 17.498947 -10.112264 13.926005 5.0842648 7.520088 6.4962296 -13.765344 -1.1230017 -12.145077 -5.368526 9.750474 -9.987296 -4.6289377 17.232586 -8.2917595 -0.2274466 4.7544565 17.035336 0.9674213 0.14842047 0.46422243 2.611422 -18.517082 -1.4937944 0.6149852 -10.479386 -16.674526 23.702524 16.10412 21.301895 -9.094245 -9.877428 0.20273656 10.874758 3.4364226 -11.230978 6.058913 -8.934388 24.429935 -12.075192 -6.88866 -2.8979795 1.0416383 1.1272987 -7.859581 9.904956 5.2729783 4.7556534 -4.051542 -4.2464223 6.5946155 -19.345068 -22.57447 -3.1764028 14.216414 4.439121 3.2170596 -14.435514 -0.36987224 3.568437 -11.146859 1.1422949 -6.4615374 -3.593389 23.89743 -10.962387 0.51009244 -1.3247037 14.8685 13.65809 9.593132 0.23229569 -14.084777 -2.559456 16.717464 -25.947296 28.087748 8.870203 -11.55185 16.753231 8.242431 4.6363087 -24.45769 14.95557 30.793373 8.955746 6.2263827 -1.0512357 16.042814 26.008223 -6.0202336 -5.107649 -7.709298 8.246554 21.266653 -11.837995 -9.854487 15.706852 -18.79827 -0.44021487 10.298324 -4.134518 -34.73399 5.886447 -4.5453343 1.2248609 19.185823 11.918975 12.8280525 -13.922547 -15.679278 6.291336 -12.599182 -5.488788 10.189068 -9.033312 31.657764 16.538628 -18.987776 -10.831781 4.532 17.305542 11.858511 -0.84791344 -3.0917265 -4.360459 7.3194065 13.041424 -2.5657358 6.018493 0.30453417 -0.37667102 -17.340055 -10.074876 8.389242 -13.850442 -15.958262 9.312134 3.3482537 4.500461 15.670888 6.488747 4.9090104 1.3916715 -4.064665 -0.41050366 9.814517 -8.527988 -0.39026463 4.2961807 2.9043384 -13.306871 7.203835 17.65543 3.8807116 6.1506176 6.551284 -7.9028416 11.891829 11.732552 0.5798852 7.6985736 -2.0651433 -4.9351225 2.7125008 2.5316112 2.3228586 4.531027 -0.7320285 -7.3499436 2.7637877 -18.603931 -5.864094 -0.43496352 -10.807029 -13.257975 1.0637015 -5.4691024 6.1174097 -5.7037544 8.853787 13.43672 6.943554 -5.4751496 -1.4545338 0.96215504 4.1762357 -3.2460723 -7.675313 -12.7753935 -3.778327 -9.749951 -12.182026 0.38100657 2.1575346 -6.611352 3.3522089 -0.089316264 -6.0163255 -9.999559 9.543282 9.300057 2.8719988 5.38659 0.5335293 6.7793927 8.094264 -17.186335 1.8328631 -5.6597986 -9.632354 -8.377481 -14.50738 0.82436585 -12.55252 0.027280858 1.5455719 0.5067071 4.3079243 6.0533137 6.764182 -5.804578 1.1764636 12.452538 16.12583 -4.6994987 4.485369 4.371565 -0.33217147 -2.4168587 -22.575535 -7.941489 -12.260978 13.866716 11.120144 -17.552505 -3.0367284 -0.96755856 11.273606 2.5305214 -0.05486159 -7.092982 26.499176 -6.3070445 -1.1555462 -21.543018 2.3743286 -4.597804 1.9461583 10.612667	21-phosphorifampicin is a member of the class of rifamycins that is rifamycin itself in which the hydroxy hydrogen at position 21 has been replaced by a phosphono group. It is a member of rifamycins, a N-iminopiperazine, a N-methylpiperazine, a cyclic ketal, a hydrazone, a semisynthetic derivative and a phosphate monoester. It derives from a rifampicin. It is a conjugate acid of a 21-phosphorifampicin(2-).
61388	-3.9833114 1.1616204 -3.948997 -1.1177605 0.7380393 -15.083379 -7.644824 6.3692484 -0.39392507 4.9179683 13.268907 -10.435653 -4.0915112 11.7892685 11.179108 -7.315036 2.2725403 -0.1260927 -18.112316 5.0593944 -12.562114 -5.53377 2.4428036 -5.96117 3.4775145 -2.9170542 -0.6128838 7.4173045 -9.471397 -3.3498836 -7.3193684 -3.5037446 3.653618 7.610397 -1.0283173 6.5285735 -1.8226316 5.208589 0.30861768 -0.7759009 -2.094563 -1.0265115 0.8851174 -2.7930367 -1.7484913 1.6313925 15.213363 -7.0755844 -5.6133447 7.461376 8.1181135 2.622968 8.6579685 9.480094 -4.072089 5.5642023 -11.568375 -4.032846 -8.37386 -4.6482053 4.197893 2.2467449 -3.33414 -4.6934605 -8.091909 2.3925252 2.7950191 5.6462164 -0.72291535 4.070159 5.16692 -3.8025796 -1.0771303 -0.625602 -6.0441866 -7.2855225 -8.515759 11.426873 15.610612 14.323946 5.655711 -8.501507 -4.4886627 1.1758188 -2.0618517 -0.8753382 -7.0360103 3.3481648 8.918005 0.25820097 0.31026116 -8.733167 -7.806078 1.8424753 0.37544394 4.9890003 11.056371 -3.2694113 -8.574172 5.236644 -8.464604 -3.8970988 -11.182418 2.4011722 4.503267 -2.06091 -2.2947702 -8.040251 5.9519644 -0.5647322 -16.981066 0.14533092 -0.16219482 -5.5856705 10.269752 0.5202958 4.381659 -1.2518809 -1.1232941 15.647663 9.824146 -4.199724 -10.876698 -8.711577 10.708194 -4.9492626 8.962696 2.5388067 -0.5936222 5.211227 5.211442 -1.4579892 -5.301909 1.2468512 7.769023 2.9336975 4.4247723 -11.808047 0.88569456 9.143319 -8.938592 -3.8508484 -0.33634332 3.5923915 16.229313 -0.35824436 -5.516134 4.4256983 -3.4779003 -2.7662687 13.501359 -9.92464 -10.286831 -4.3611784 -3.2653582 1.911488 7.1897364 -2.6756022 -2.4069033 -4.131658 1.1536465 0.87900734 -7.663306 1.0075624 9.165913 -7.6731186 10.404158 2.4861507 -8.040942 -5.742835 4.8191757 1.8684545 9.089867 -3.2591712 3.4167464 0.93141425 9.279539 5.1650686 -3.6203704 -0.15699421 7.2556267 6.3155274 -8.348541 -3.1357667 2.1855507 0.70850444 -7.2925425 6.887206 1.4320105 0.56846344 12.030708 4.4089947 4.0143933 3.4840817 -10.110766 -6.184581 8.778311 -1.145357 -6.1475687 -4.9346695 -0.9134235 -19.06331 8.960484 8.758018 1.0869325 5.4693813 -0.33801544 -0.31534666 11.297233 9.095757 -9.208373 9.966477 -2.45889 5.501777 8.951195 -0.026658822 -0.4685434 1.4262962 -6.790335 -3.1954238 -1.1930624 -12.312566 -8.87912 -3.3099473 -4.366461 -8.1218195 11.0668745 -1.0817628 7.712359 -5.062146 5.2306767 16.769524 1.2141799 2.6457033 -3.6600974 -1.0097784 0.22818938 0.15378416 -0.48551527 -2.4432237 4.3207016 -10.5192175 -6.2621202 1.5124218 -1.5223805 0.9020656 11.7487335 -0.9649602 -5.5355396 1.7610048 1.3289652 8.880486 8.295262 -0.100712776 -11.283267 -1.7096561 2.4366722 -6.0066643 5.7775474 -8.912456 3.847187 -7.1810594 -0.94401014 9.164068 -8.061164 -3.2165294 -3.6579137 5.201265 1.9377952 9.965536 8.023988 -4.830881 2.565116 21.453783 17.230326 -3.9707108 8.116774 4.976746 4.331264 -5.1565866 -11.391973 -11.603409 -10.07363 9.750982 14.667524 -11.120393 10.188642 -1.7629404 11.424907 1.8222934 11.6977415 -1.8111472 12.284425 -4.5664225 1.0566261 -4.150422 -1.1427073 3.3024788 10.633877 3.8303683	Pyranine is an organic sodium salt. It has a role as a fluorochrome. It contains a pyranine(3-). It derives from a hydride of a pyrene.
119435	-3.127945 3.175817 -1.8538817 -2.2932162 0.27156243 -5.0836887 -4.8874855 -0.36753494 -1.1239085 -2.1272616 4.5390167 -4.251894 0.30478114 3.128997 0.78137046 0.8742111 -0.037983738 -0.5301354 -9.052499 4.414899 -4.6757307 -2.602286 1.3147856 -4.730012 -1.2097604 -0.23263623 -1.068078 5.1030126 -0.08680147 -2.6918077 -0.56185 -2.8335903 3.9272354 4.797068 0.37770003 4.7174478 1.5446955 1.2646294 0.56513023 0.2332137 -2.6000655 0.2761852 -0.40189832 -4.544552 -1.9372642 -3.2984836 4.286128 -3.7771308 -0.5099602 3.2628639 4.155034 1.2331427 3.4289525 2.005465 1.9847018 1.8169715 -2.4454787 -0.84532696 -3.3205602 -0.86340415 -1.4346823 -0.38818145 0.8853063 4.2642994 -1.9116125 1.601481 2.5314505 1.9505343 -0.23517478 1.9393411 1.377538 4.566669 -0.72761023 -0.5995048 -2.5587914 -0.52881604 -2.2782106 3.7340832 4.828448 5.5301275 0.7604694 -2.2139049 -0.5109695 -0.44164732 -0.217712 -2.5180697 -1.5806369 1.6692308 6.5864625 0.1630782 -1.7681961 -4.5350933 0.4161455 2.8765717 0.4739452 2.9317374 -0.72524655 1.2280054 -4.619634 0.47832122 1.8373693 -1.6006199 -4.1666865 -2.3020172 0.47233164 0.39024186 -1.1933702 -1.0444373 -0.108852655 1.5291486 -1.2337906 -5.071212 -2.7024662 -1.9158556 1.6404334 -1.7912228 1.8413197 2.7083778 -0.8732049 2.3815994 1.7301614 -2.8999333 -3.2839332 -1.7629138 2.7902825 -3.033294 4.7434278 3.5995028 -1.1728497 -0.16933265 2.869072 -0.90044403 -6.395001 3.8650951 4.919557 2.8256965 -1.1883584 -1.762941 4.130042 1.6588032 -0.80082345 -0.28389436 -0.36472988 0.49030304 5.935509 -7.675788 -2.4554787 2.5549002 -3.6065836 0.16041167 3.2403898 -2.2611206 -5.7449236 1.4733571 2.042153 0.6002464 4.762302 -0.36818743 -0.4478827 -3.23048 -1.2582072 -0.8285318 -2.9993858 -2.095016 1.4100186 -3.518715 8.78408 3.4736295 -3.2251763 -1.2928101 -0.968937 0.7384204 4.548461 -1.5084285 2.1373308 -3.5190988 4.389822 -0.5029071 -4.246321 -1.6164322 3.3538356 0.15840924 -3.8778758 -0.6666181 4.1533093 1.5576545 -4.780953 2.2665057 -0.119008705 0.64056313 5.826922 0.93592507 0.78079987 -2.2935135 -2.2286968 -1.614092 2.3815086 -1.8716679 -0.7243949 -1.8707329 0.830076 -3.6531186 2.5943344 2.034543 0.39530194 0.58434963 -0.6309569 -0.82584685 3.1205857 0.8858142 -2.479304 2.9948814 0.96454555 0.6749102 3.5887067 0.9007069 -3.0538383 0.9648792 0.27283508 -0.066625565 2.5648844 -5.0913596 -4.6466107 -0.05744709 -3.5585809 -0.074891515 1.9630269 -3.1972415 0.7505942 -0.4487818 3.0285838 6.2729926 0.5374579 -0.8605113 -0.6524453 0.29546 0.55528545 1.1226745 -2.150308 2.2234616 -0.6443926 -2.1176884 0.016372323 1.923218 -0.90508497 -1.634773 2.5004137 -0.050161585 -4.0880733 -0.06719301 1.1481137 3.0514011 2.0978272 -1.0645154 -4.156863 -1.5134907 2.1021693 -0.8711272 1.4739233 -1.5171709 -0.40278566 -0.19394973 -1.5670393 2.486199 -3.2626874 -0.9768976 -0.3557365 0.4736814 0.7438901 0.906838 2.0844402 -3.4325325 0.8063809 4.98712 7.615471 -2.8687837 1.3820537 3.3559299 -1.2314904 -0.37563998 -6.1480436 -3.688095 -2.5257742 4.3037124 2.249778 0.68872005 2.0736322 -1.425955 2.0114784 -1.4263288 2.5137086 1.5752068 2.888975 -5.2274103 2.2118876 -1.1295642 -0.37352538 1.80995 1.0644592 1.7966048	(R)-dichlorprop is the R- (active) enantiomer of dichlorprop. It is used as a herbicide for killing annual and broad leaf weeds. It has a role as an agrochemical, an EC 1.11.1.6 (catalase) inhibitor, a synthetic auxin and a phenoxy herbicide. It is a conjugate acid of a (R)-dichlorprop(1-). It is an enantiomer of a (S)-dichlorprop.
11954215	-1.4345534 4.418531 -2.1868184 -3.553085 0.4487199 -6.573528 -2.3461275 4.378876 -4.1572056 1.921922 4.4333663 -5.1338205 0.6094967 0.8003603 0.4172227 -2.5099156 1.4664818 -0.05053857 -8.231457 3.9361813 -4.6107435 -4.836491 -0.74511284 -5.09086 -0.3726549 -0.5273651 1.4872972 3.682108 -1.7163944 -5.0707235 -0.86450434 -2.9109936 1.8283468 3.3266191 2.2049038 5.8026147 1.4213336 3.523734 0.5546836 4.386238 -3.173344 0.8584396 0.35497496 -1.4595804 -4.777691 0.57873595 3.1268785 -0.5037 -2.7950022 3.741621 5.5264707 1.6503001 1.8103158 1.8046967 0.16710937 -0.46985272 -1.3703569 -1.9724337 -2.5539842 -0.74816394 0.16811545 -1.0495948 2.7709494 2.7025938 -4.3144927 4.770462 1.9261591 2.9072828 -0.29701224 1.0419165 1.5243095 3.4291353 -4.1185417 0.84557384 -3.070109 -0.09461218 -3.7597656 2.363287 2.7042804 6.641408 -3.09477 -3.63245 0.34591204 2.8601744 0.95697665 -3.9283435 -1.368588 -0.39849788 3.6801627 0.3022948 -1.621175 -1.7762809 -0.37851584 3.9100327 -0.8806764 0.98260254 0.6663951 -1.6683376 -4.8911204 -0.4641549 0.6128078 -0.42832294 -3.3456945 -3.1099741 0.7610402 -1.633658 -1.1834548 -1.9972831 0.4941768 0.2072261 -2.9369237 -3.6256883 -4.965978 -0.4858868 1.985154 -2.357796 3.3209713 3.720292 1.1055998 4.489484 1.2588586 -0.9049741 -3.801475 -2.1384804 3.5038776 -4.0595794 6.062987 4.7066135 -1.3767884 -0.6886517 5.7698226 0.931471 -5.2542706 4.1327887 3.6701155 0.27339524 -2.8579035 -4.0103087 5.2423625 2.9012985 -0.046083063 -1.062054 -0.7439923 3.9198105 7.866387 -5.935742 -1.9178777 3.6398175 -3.8790882 0.553828 5.396811 -2.734733 -7.075941 1.3323427 -0.11803482 0.62668157 4.9677224 0.3452698 2.0644388 -4.494612 -4.1163077 0.18522502 -2.1931653 -2.1100807 3.1661758 -3.6708887 7.7916603 3.8203926 -3.4690943 -3.0707183 -1.4162618 1.1591159 5.0752683 -0.14790154 1.502013 -1.824933 6.563468 1.6875905 -4.8393145 -4.3824883 5.687784 -2.5638635 -4.848031 -0.25544387 3.3085291 1.4128317 -4.899961 0.27262962 0.8882026 0.69521713 5.728771 1.4467802 1.7035394 -2.5298917 -3.9797873 0.14604223 2.7906122 0.9481948 0.4456674 -1.1103647 -4.082226 -5.375165 1.4575732 2.9054804 0.22073296 0.47050166 2.3745663 -0.05142343 5.5598016 2.7320943 -0.06164541 3.6706624 1.3672619 0.6137524 3.151007 -0.18353532 -2.8075824 -0.13250114 1.7304931 -2.1520875 -0.13352872 0.71616614 -5.3894777 0.7602585 -6.8416348 2.1154897 0.32093 0.20255762 -2.2966824 0.6820805 0.50866854 6.040693 -2.1924624 -1.5030924 -0.29842177 0.38712543 0.21470731 -1.62336 -0.4988955 -1.1922909 -0.08300092 -1.3697662 -1.070078 -0.21686226 0.42094725 -2.465167 -0.16678266 -0.020292297 -4.211801 2.3259132 3.8023906 4.099153 1.5669961 0.5634093 -3.6425743 -0.30937216 4.6766777 -4.295906 2.268975 -1.6461626 -0.7002481 -4.3542175 -2.1446636 -0.9135467 -1.9107963 -0.25287557 2.5441191 2.1919284 3.267251 1.3219643 0.45214725 -0.96135294 2.676963 5.0886497 5.082618 -2.2531545 1.2701902 1.8351188 0.16005456 -0.71526444 -6.4870257 -3.1254516 -1.6618667 3.6914248 3.975304 -1.8770905 3.3097854 -0.052099325 2.9618256 -1.0351216 4.712692 -1.488215 3.2926457 -2.6794624 -0.3070107 -3.7910166 0.96015096 1.0220319 1.5148121 3.3646517	N-formyl-D-kynurenine is a formamide that is the D-enantiomer of N-formylkynurenine. It is a D-alpha-amino acid and a member of formamides. It is a tautomer of a N-formyl-D-kynurenine zwitterion.
71668309	-0.15522116 4.383135 -2.2922165 -5.5589714 -1.8209012 -7.9644666 -3.0920844 4.915428 -1.6017315 1.764123 7.3050995 -9.532044 1.8903916 6.4974174 2.7982275 -3.4367628 5.686234 3.1932213 -11.376103 3.7011507 -4.3296857 -9.599779 0.45542413 -9.036331 2.730884 0.00033426564 1.7444631 10.526367 -3.3626497 -7.2854013 -3.0452209 -4.6708155 3.0125916 5.224623 1.482468 7.0795093 0.39700764 5.798284 0.84171915 4.141522 -2.6866195 -0.29038578 1.128759 -7.9134426 -2.4057693 -0.7039528 6.8308086 -3.4801266 -0.6397171 6.1657043 8.791446 1.4885278 4.4751215 7.9290257 -1.1205654 1.1485478 -4.29809 -7.0749416 -2.695643 -1.4009161 -2.6304777 -2.8060596 -2.277801 2.309495 -3.5018752 1.3986311 2.403048 4.1477165 -1.2851228 7.118384 4.4484715 0.5899762 -3.3142931 -0.96719986 -3.161351 -4.866937 -8.562362 8.493329 9.686147 11.200066 -0.8930176 -7.3578973 -0.73530066 2.750274 1.410303 -1.4740852 -1.0604639 -1.3282216 8.676117 -3.4837146 -1.6973749 -1.5212053 -1.1835737 2.6497602 -0.5720452 3.8103566 3.262894 -0.43598115 -5.5386224 -0.47741038 0.16134523 -7.429833 -10.082294 -4.2788687 2.427171 -1.0832376 -1.0159808 -5.1031938 1.318456 1.6767033 -4.2993054 -4.084066 -6.9438524 -0.74020994 6.629234 -1.9532671 4.4484873 -0.019795835 2.4190452 8.9525 6.9224844 -2.080649 -6.7550764 -3.3483589 7.6923246 -7.4968767 8.771486 7.176589 -1.4609964 4.109011 8.39286 -0.4242384 -11.353367 3.272167 11.414375 5.4535437 -1.0115167 -3.1306698 9.140834 9.581923 -4.543762 -1.690888 -5.346747 6.309594 10.329104 -9.551532 -3.5969498 2.0857959 -6.7544675 2.1851997 8.8047085 -2.88302 -17.156033 1.902273 -2.5660648 0.788874 9.117324 2.5715978 1.0683721 -7.942339 -6.6286244 2.1861756 -3.686113 -5.2268987 6.847533 -7.15344 12.10737 6.0308533 -5.712541 -2.925756 -0.8336962 2.9393806 7.844468 -0.89050746 0.21745309 -1.7173382 7.71682 3.0028527 -3.3724089 0.12607628 8.574961 -2.4651477 -9.164187 -2.9434211 4.2404246 -1.8300054 -9.79519 7.0958686 -1.0412611 2.1024425 6.048636 4.4627943 2.0077782 -0.86498094 -9.388011 -2.2075186 5.8595996 -0.41834185 -1.2349824 -1.8084186 -3.7557104 -10.707152 2.5577111 4.8706474 -0.56783503 0.3278417 1.3252311 -2.6214354 6.4441013 3.2108033 -0.9051851 7.96957 2.795691 -0.15636712 5.6907 -0.38890088 -4.32075 0.70138884 1.7880833 -2.5775502 1.3511311 -2.4202507 -6.839869 2.1093218 -10.837689 0.49509442 6.231927 -2.108693 0.030387267 -5.813266 6.1627164 9.212193 0.09531841 -4.8371844 -1.5266044 0.33466506 1.2387873 -1.9640791 0.16849582 -3.1054583 0.89769566 -6.2761054 -7.111719 -0.12860224 2.3973358 -5.885421 4.3466067 0.95145696 -3.6410089 0.7280082 6.339625 7.050693 1.6772367 -1.2395864 -3.7625592 -1.9726529 6.1123195 -5.2672086 2.226504 -8.596848 1.7942219 -10.814925 -4.937782 2.1035852 -4.2912436 1.8282667 2.225761 1.4299525 2.3390813 1.5279429 2.1549685 -0.79638517 4.4388494 13.984456 9.483949 -1.3496022 3.3303795 2.553682 -0.31687558 -2.8891466 -11.844989 -5.671432 -5.3063645 5.2781434 7.142946 -5.190261 5.206 -0.9596724 8.203738 -0.39982167 5.2950454 1.3734035 7.315839 -3.3349576 1.8966732 -7.8976536 5.697513 -0.12065123 4.0851316 8.910763	Aklanonate is an oxo monocarboxylic acid anion that is the monoanion obtained by the deprotonation of the carboxy group of aklanonic acid. It is a conjugate base of an aklanonic acid. It is a conjugate acid of an aklanonate(2-).
86583477	3.2961178 3.9042313 2.0337584 -3.950892 0.32092857 -4.929747 -2.4926286 4.1235943 -3.412958 4.4953494 5.0405397 -6.3527884 0.5296513 -1.0183558 -0.683496 -5.0179224 0.5452134 3.260184 -8.968982 0.6178391 -3.8739257 -4.4639378 -2.6173484 -9.17322 -3.2418303 6.769122 1.2550089 8.22538 -3.2904363 -5.91033 -0.22758853 -4.951045 -0.6036546 5.360827 8.144687 3.2497773 -3.4182906 10.289468 -1.1919262 5.2526793 -2.4398935 -5.488617 0.6451242 -0.9976187 -7.417607 1.1885922 -1.394748 2.206487 -0.9739249 5.5496764 5.9934397 2.026392 6.027627 5.2525916 4.563723 -4.4731474 0.7021553 -1.1859772 -0.40683323 -2.1362705 0.36174452 -7.817145 -0.45800138 9.037736 3.3346975 -0.45150125 0.99498904 -0.25256497 3.8213904 -5.083823 0.98312926 -0.6976167 -4.700534 2.6673808 -1.196749 0.0038265735 -2.8188818 5.588743 0.49972296 0.83762634 -4.544097 -2.4403048 0.28292263 5.536232 1.7160583 -0.1324223 2.28161 2.2793157 7.025918 -5.5590963 1.5340887 5.718012 4.595633 -1.3380812 -1.2483567 -1.0869311 1.7741932 0.41664252 3.3184338 3.0113065 3.8905687 1.6876771 -5.5021353 -0.43433338 -5.5235095 4.8730154 1.4086678 -0.53707385 3.292567 6.834339 -3.7946625 3.923424 -6.619068 -2.3488903 2.100395 -0.6484018 -1.5000557 2.599524 5.9907036 7.947641 10.423019 1.8693855 -3.7722747 -1.0035324 4.2639823 -14.034028 7.390629 8.70084 -1.3359936 6.389279 8.69779 -5.5791287 -4.51012 4.489792 7.661687 -1.1119063 4.7988625 1.8826903 11.097487 2.616614 -4.256587 0.28184193 0.94306135 5.4347258 9.514346 -10.744506 -3.6659076 9.337684 -6.7494063 0.91466045 1.7089572 0.30488944 -7.8761435 0.9999807 -3.2280872 2.7756991 5.203043 7.8294063 12.236703 -1.9946512 -11.010922 2.6516073 -4.135852 -6.0364637 6.336197 -1.0675972 6.092274 8.237584 -4.8389745 5.2993526 2.629734 6.5135484 0.23430753 1.2076894 -2.0978255 0.02582401 9.911726 4.829653 -6.0928683 -7.4682617 0.6249837 2.4070396 -4.400436 0.8275867 5.5055194 2.1324298 -1.812444 -0.75317097 3.927108 6.1819477 2.2975254 9.61751 -1.895488 0.7614504 -0.9701499 3.3406858 1.6116768 4.721037 4.068412 1.5106409 -4.5141726 -0.732148 2.9223137 4.458812 2.030025 -5.570447 0.44726852 -0.99684715 -0.018837184 0.7644087 -2.9616334 -0.63259614 3.084347 -8.149473 1.2958412 -1.1881685 -3.7896333 -3.7005012 5.4944797 -3.2737658 -2.3841767 4.2731814 -4.5857 4.9524364 -13.324258 0.63066983 -5.3094134 -0.6208288 -4.379291 4.734047 0.9989965 0.95907724 -2.7680187 -3.4151301 1.0364913 0.6301052 10.516646 -1.4221475 -4.919713 -1.9627237 -0.6831815 -2.4513602 0.74077815 -1.8478884 2.7198906 2.3784094 1.786545 -1.3356913 -3.4270544 5.5911355 6.5442543 0.57839924 -2.4400547 2.5090225 2.6288865 -0.51742995 6.278792 -6.3618307 -7.048844 -4.8570404 1.4850485 -5.3712473 -0.6944144 -2.6922884 3.045654 0.50928247 2.1331663 -4.33115 7.2528787 -2.3393927 -4.6177325 -1.6708165 3.1467655 2.2092447 1.9301839 9.2043495 -0.8047571 -2.8060815 4.67539 -3.1767688 -4.3752685 0.3984457 -2.116913 -1.8801159 6.837325 1.989615 -0.010303542 -2.7538788 7.153639 4.6169043 7.0189424 1.5611594 6.4490776 -0.27579266 3.3589952 -5.728953 3.469785 0.10792829 3.2354808 4.429678	9(10)-EpOME(1-) is a monounsaturated fatty acid anion that is the conjugate base of 9(10)-EpOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a monounsaturated fatty acid anion and an epoxyoctadecenoate. It is a conjugate base of a 9(10)-EpOME.
7020	-1.102401 3.952673 -1.6220067 -1.3772224 0.21727586 -5.851053 -6.170641 3.6455662 -2.3734024 1.817728 4.7339787 -4.67057 -1.2213091 7.0015287 3.7468371 -2.8185408 3.408564 0.5234812 -6.827469 2.9808826 -3.9153054 -1.523746 -0.2638285 -3.7010028 1.8970729 -1.52704 -1.6741167 4.261129 -1.3383015 -3.071425 -2.0164216 -0.98431456 3.0006695 0.6494461 -0.30098638 3.0063171 2.2357166 2.0008893 0.6045741 -0.08304851 -1.2489709 2.0986183 1.2058266 -4.199588 -0.37410602 -1.3051497 5.9051566 -2.2666893 -0.2384266 2.4167986 4.8441696 0.3229103 2.04263 2.8899522 -3.0627043 -0.9889718 -2.8259418 -5.388169 -3.9636755 0.38804027 -0.607065 0.37875706 -1.117175 0.5702721 -1.4285406 2.650287 -1.3822889 1.2678053 -1.2506678 2.3264458 -0.04193169 0.2796628 -0.9855256 0.9860135 -0.92398506 -2.198259 -3.0926826 6.651144 4.094295 5.822247 1.9637482 -3.2918358 1.5664366 0.4178667 -1.8247249 -0.47083032 1.3762757 -2.2837474 5.0810075 -1.7105522 -0.24772918 -6.256789 -0.8126624 0.37218705 0.8683951 -0.023881562 -0.9378524 -0.23324955 -5.244108 0.0469663 -3.8563368 -3.4524837 -3.7358222 -1.6114885 3.3623989 1.220768 1.8399229 -3.6196163 2.211416 -1.118072 -2.2931907 -2.4644902 -3.331888 -1.0624961 5.6039233 -3.6195216 2.4215636 0.49014923 1.2925423 5.687588 1.713295 -0.015379388 -4.5147657 -1.5627701 6.6840534 -4.8008137 2.4234316 3.8516054 -0.8938122 0.707214 4.5235133 1.1805793 -4.9937716 1.9010587 5.988474 3.0196161 -2.7058685 -5.6524706 -1.6469156 5.097178 -1.5529643 -1.2762673 -0.2120974 5.390738 8.4892235 -2.6701896 0.123579465 0.75881976 -4.507232 -0.17271453 8.214929 -4.5211487 -9.773829 2.1508403 -2.550651 -0.39560708 2.1118774 -0.63181376 0.6667328 -7.1426578 -0.20903923 -0.44245276 -2.7867677 -3.3324544 6.2728186 -1.571279 7.947129 3.1137972 -2.4740396 -3.227689 -0.10795511 -0.031770334 4.984748 -1.1981417 2.30449 -1.9006196 3.389821 -1.4763966 -4.6393385 0.5165216 6.0738535 -1.0256301 -4.9507046 -1.2912837 2.222268 0.6109371 -5.7833314 2.7775052 -1.6449015 -1.1006602 6.074891 -2.6319296 -1.0525024 -1.2914288 -4.9447365 -2.145633 3.3431177 0.29749295 -2.6661987 -1.0973717 0.42002562 -8.093949 0.6263044 2.776197 0.37036964 0.99589044 0.7086026 -2.2006857 4.959809 1.7527301 -1.6055474 5.5390987 1.0365703 1.5268857 3.9203954 1.7120659 -1.756004 2.7703564 -2.3634639 -3.3504472 1.2506908 -6.8918295 -4.558221 -4.498246 -4.8230166 0.26545817 6.7928305 -2.0210772 2.0783935 -3.1918228 2.2068272 7.483443 3.0634491 -0.92172915 -3.598981 -1.4336251 -2.0170326 0.7093499 -0.042778708 -1.3933195 0.7622926 -5.459557 -4.2818537 -0.057532936 -0.30421603 -2.0769262 3.3004935 -0.04262657 -5.043985 1.620942 1.2862505 4.457131 3.7886891 -1.7213998 -3.512689 0.118616894 3.4378574 -3.0053194 1.121752 -6.939217 -0.8480536 -2.5045316 -4.5230055 4.3678217 -5.435793 -1.0880798 -2.8910573 0.1616496 0.43028364 4.701309 3.7716641 -2.2593892 0.91037714 7.1797676 8.509052 -2.288761 2.8208642 4.843197 -0.25762612 -1.3951683 -6.20245 -6.24621 -3.8153434 5.9660172 1.7856212 -1.9437848 3.7207582 -0.15501958 4.681014 0.65456116 1.0600973 1.3860595 5.138574 -2.0070105 2.4253201 -2.4371412 1.3719922 0.16733485 0.38041508 3.2242637	Xanthone is the parent compound of the xanthone class consisting of xanthene bearing a single oxo substituent at position 9. It has a role as an insecticide.
5460841	-1.3253626 3.8874838 -2.6034672 -1.6993268 -1.2986442 -3.541326 -1.8920536 2.2079148 -3.3147967 1.1523535 2.8989372 -4.512979 2.0064378 2.2647038 1.6232183 -2.6627889 -0.31336665 0.18775663 -6.6284423 3.912581 -4.5224247 -2.1602628 -1.8943399 -3.7360115 -0.8975535 1.0720917 -1.5810775 2.2745395 -1.483214 -4.7231183 -1.6389006 -1.112681 2.7386432 2.334607 1.0659949 2.0734031 0.5945272 1.3189962 2.2368348 1.949049 -2.2395678 0.04436884 1.1945242 -2.4314058 -3.2616005 -0.89361066 3.419941 -1.5946779 -2.6960974 1.9802681 4.205985 0.21103361 0.53991544 2.4181576 0.20542887 0.49359778 -1.5545181 -2.9281502 -2.3757787 -0.6585909 -1.5446029 -0.98981273 1.1997908 2.788521 -2.8938584 4.106824 0.30776882 1.0232236 -1.438843 2.179666 0.6492729 3.6509442 -2.331153 -0.9255301 -1.754287 -0.47182924 -1.96882 3.3630006 1.8850957 5.687932 -1.195431 -1.8644333 1.3334132 2.1486444 -0.007082522 -1.6464119 1.064048 -1.0477396 4.1741376 -0.72617954 -0.5835334 -3.7635138 -0.7547193 0.5979097 0.12163147 1.4372082 0.5628067 -1.2775679 -4.7503214 0.11081018 0.38544858 -1.336596 -2.7832015 -2.2314484 1.9089643 -0.99702865 1.1151788 -1.3617098 -0.34258822 0.56045175 -0.38024706 -2.480643 -3.2000358 -0.85278106 1.4528811 -0.75787956 3.2880883 0.3766522 1.8571022 3.7407646 -0.7135228 -0.40080562 -4.20701 -0.061603993 3.0851893 -3.103287 3.1449556 4.1854386 0.6314361 -1.1201054 5.538023 -0.04348117 -4.3405404 0.9809884 4.5751114 1.2500848 -1.7962444 -2.5287352 3.30451 1.0021455 -1.2905121 1.7987559 0.5834172 3.4607239 7.016082 -4.872241 -2.495642 1.7535433 -2.9847429 1.5793854 5.3441625 -3.7010906 -7.2795362 1.6773094 -1.5877862 1.0582498 3.9773054 1.8729241 -0.057038482 -3.8342936 -0.65795887 0.2687982 -2.1516824 -1.7389423 2.579203 -4.081502 7.724725 2.6100452 -1.2173252 -0.66008294 -1.7731426 -0.5429829 2.667611 -0.30722886 1.6108204 -2.663069 5.504482 0.35333017 -4.202951 -3.3168013 5.095834 -1.2928653 -4.427126 -1.4732382 3.2484775 1.9090881 -5.7466655 2.0551033 0.71562505 0.8124945 5.4141936 2.0814092 0.78865397 -3.031246 -2.8845823 -0.78343207 1.9326493 0.2777327 0.95100796 -1.8505006 -0.836176 -5.232937 1.5789379 1.3328087 0.29114515 0.12465216 1.1772206 -2.113215 3.7947044 2.1721005 0.4158522 5.372691 1.733695 1.2513906 4.4632206 0.9128086 -3.598276 2.5884469 2.4032423 -0.21808523 1.3949883 -4.2935696 -2.9642813 0.12004368 -7.367431 0.91155386 1.4861077 -1.735548 -0.5010381 0.25964925 1.1764239 6.984047 0.9799156 -2.5982633 0.2664492 -0.111060664 -0.7239064 0.59115875 1.2830424 -0.7100737 0.15422222 -3.9036503 -2.3645449 0.6519171 -1.4703745 -3.6478055 1.6088747 -1.5509409 -4.3684654 0.79477483 2.0075858 3.7660577 2.4360986 1.2900205 -1.9677645 0.73530203 3.2407472 -3.508334 0.5966951 -3.0475922 -1.2624214 -2.3659503 -3.4228895 1.6197858 -2.1122878 -1.0104154 1.2241263 0.19234371 2.1387787 1.2412047 -1.2074192 0.31550008 1.1128567 5.0618005 6.0355773 -3.470355 1.904366 3.2098558 -0.43059683 -2.38821 -4.169472 -4.8697624 -2.444035 4.603121 4.7776313 -2.7000973 1.2584141 1.209397 2.9815853 -0.17071417 3.2892346 -0.31466562 3.2763395 -3.1302958 0.8540981 -2.2838776 1.7305278 0.5408431 0.9316827 1.9122233	Tryptophanyl radical cation is an alpha-amino-acid radical cation. It derives from a tryptophan. It is a conjugate acid of a tryptophanyl radical.
24778808	5.996255 9.449575 4.2747126 -11.31558 7.3412476 -10.242411 -4.5202694 10.548321 -7.788937 5.982636 13.0709915 -14.122239 2.8762887 -1.7953141 -2.4700356 -8.9767885 -3.371042 9.548599 -19.965944 0.09710446 -9.934218 -8.707135 -0.39450902 -19.839743 -7.77042 13.045531 -1.0804508 16.669771 -11.124214 -12.510738 0.7376381 -9.808261 -3.3448446 9.715078 13.248435 10.866073 -8.152892 27.471504 -2.6966426 11.91554 -6.808646 -13.38415 -3.4979706 -7.1397066 -19.948748 0.6302704 -0.7222947 4.0069175 -0.7769747 8.214548 15.758292 3.9401495 11.766056 7.350447 12.011778 -13.95066 2.999779 -3.6672347 -2.6498363 -7.2018147 -2.4312377 -19.351168 4.209348 21.621033 9.135105 2.977107 0.3951584 -4.0790234 9.293366 -4.0574718 -1.3750172 -0.5719818 -10.537646 11.891127 -2.7326972 2.429855 -7.431547 10.39154 2.6608162 5.8091784 -11.108014 -3.2847135 -0.77801764 10.624441 2.8391128 -0.44660693 9.546496 8.247997 22.60973 -9.612652 1.929859 10.822215 11.371375 -2.7485268 -2.0513277 0.23643345 8.485901 -1.4746506 11.97069 12.978505 10.937585 8.8355 -7.2887836 -1.0143 -19.763968 7.167803 3.9443386 -3.118827 7.3850355 19.936256 -10.493452 7.0384116 -16.779022 -2.3595166 6.3863845 5.1462317 -3.2781458 5.747206 10.652619 14.278248 22.257587 4.4395666 -15.114823 -0.84093773 7.309008 -32.240604 17.763624 22.391445 4.187447 14.864671 20.044083 -12.547018 -9.127173 9.306059 13.857143 -0.835459 9.56719 5.940147 25.806213 1.5288011 -12.260246 2.582339 -0.6839565 7.906846 23.068405 -26.966171 -5.8190503 22.392147 -15.719754 3.036226 8.2902155 1.368604 -16.265207 3.588316 -10.230623 8.957517 10.715814 21.163624 28.791876 -2.4470031 -17.961319 6.4651046 -13.232751 -13.99669 15.430122 -0.82588786 11.798351 18.369473 -10.531078 14.348682 12.72875 19.381891 -1.5191431 3.1039968 -4.4854336 -2.2233639 29.49086 9.484315 -19.612173 -23.26016 2.8123608 3.6645925 -9.858259 -2.110516 12.965172 7.904238 -6.0654287 3.6500025 7.7281346 14.455349 7.6258216 25.9868 -3.6294854 -2.1671164 -1.5299443 0.15590203 2.1668334 12.84757 6.6859145 3.324548 -15.366121 -3.3137617 6.3762965 7.145576 6.0453453 -9.645017 1.8053229 0.63772416 2.0067813 4.9701533 -9.284196 -3.3406408 7.1316085 -14.946544 -2.7212574 0.96130586 -11.191336 0.05899018 19.643194 -4.925759 -6.4598827 10.454957 -10.767843 7.4240003 -31.464718 0.5787821 -9.870971 0.456014 -9.129942 11.094957 3.98455 6.939518 -10.364094 -11.44194 4.0521374 2.1203196 22.541142 -0.63257205 -9.794149 1.4343686 -0.6988232 -3.1038291 7.089629 -6.743866 7.6207824 4.3503504 4.1284366 -2.9524112 -4.829801 12.127401 8.424025 1.3231349 -0.26395613 1.104139 2.5767884 -3.3549314 9.469974 -14.070243 -11.1668 -8.4985285 5.611686 -10.445201 -0.25625673 -10.384868 15.519389 -0.98654187 0.27907437 -11.587349 13.180269 -6.5743074 -9.798068 -4.8955746 7.1534295 3.7073472 5.8904896 20.894718 -6.9677196 -11.629194 12.38319 -7.1437726 -5.5853395 -4.7303085 -8.234023 -3.4934611 15.347109 6.3792906 6.0350704 -4.6964283 9.726696 6.7614574 17.557716 6.296298 12.028379 -3.2650447 10.081602 -14.817059 4.2510533 3.088336 8.379417 11.360966	1-octadecanoyl-2-dodecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 30:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and dodecananoyl respectively. It derives from an octadecanoic acid and a dodecanoic acid.
5530	0.7588527 4.3145623 -1.5003213 -0.403953 0.96531266 -3.7583542 -4.476088 0.768943 -2.820382 2.2532325 1.5063131 -1.6231915 -0.8056384 2.7453425 1.0927162 0.21232995 1.4384478 -0.0802706 -4.4089327 2.77214 -2.081422 -1.1162782 -1.7071209 -2.2533536 -0.87181675 0.89282596 -0.82323307 2.9532015 -0.0043740124 -1.6504351 -0.36409217 -0.4245993 0.9571432 1.8300447 1.6307437 0.13942105 0.13773993 1.1732846 -1.1903471 -0.5595166 -3.2228642 1.9837035 2.7134082 -0.09943088 -1.5967412 -2.1257348 2.3118436 -1.0683478 -1.1231287 2.085657 2.7514558 -1.0992359 1.6652293 -0.19492081 -0.5411233 -0.2624594 -2.0194452 -1.0069535 -3.16678 -0.60042024 0.22088397 0.2788168 -0.42219847 2.7143345 -0.6308231 0.46412164 -0.7953643 1.0585339 -0.9308084 0.51608694 -0.645903 3.5618837 -1.8030899 0.2568042 0.26518485 -1.33914 -2.6869147 3.517652 2.071861 2.696362 0.14264649 -1.4753578 0.7596839 1.239991 -1.2647636 -2.2214127 1.7133179 -2.608147 4.543446 -1.0530603 -0.04175805 -3.3463254 -0.9189501 1.0859334 -1.2426789 0.5797454 -0.6340904 -0.5161225 -2.8362355 -0.9929708 0.3198204 -1.9256551 -2.7208505 -0.5717541 3.907859 0.72213936 -0.31022686 -2.8074505 0.34083438 1.1605884 -1.3002412 -2.25997 -0.8299608 -1.1896966 4.627781 -3.6109338 2.239983 0.98255575 0.7560612 2.3013842 0.12511629 -0.28743133 -3.6616154 0.033575367 4.3176756 -4.1059837 3.4252918 2.0578458 -0.9334737 0.1665316 2.624548 0.49482748 -3.6663556 2.4029624 3.650868 1.3521019 -0.24456176 -2.2905846 -0.4121769 2.2732928 -0.49528885 0.009883661 0.45606047 1.7935905 5.033737 -0.90219945 -1.4054743 2.5404809 -3.7751632 1.747544 4.6593833 -1.9128325 -4.0583396 0.32316387 -0.7048901 0.41471535 3.0774546 0.09559733 0.70791113 -4.0486817 -1.9780877 -1.0030029 -2.7281692 -0.70464295 0.3929807 -0.77905566 5.9833345 1.994081 -2.2160034 -2.5291018 -0.7240021 -0.9119421 3.1501222 -0.5821649 1.6608001 -1.9162955 1.6517075 0.8463806 -2.4727879 0.0990096 1.9791111 0.8509521 -3.129694 -1.3187262 1.930233 0.27254766 -1.7014135 -1.5868874 -0.24729222 -0.29842472 2.7383084 -1.2786286 -0.10444087 -1.282816 -2.7034018 0.053562284 1.6031116 0.25306264 -0.0946992 0.88034934 1.1641304 -4.47543 1.2772377 1.472395 2.4074512 0.38216913 0.1551849 -0.8805358 2.295635 2.0843234 0.15511525 2.7489045 -0.46447355 -0.15978605 1.5484548 1.8416975 -0.42233053 0.6495466 -0.6834929 -2.1476874 1.6622058 -5.029436 -1.6636201 -0.6835492 -3.2152214 -1.5760604 0.57983875 -1.9808311 0.28177887 -0.09737612 1.0482285 3.3957057 2.1335728 1.031218 -1.6577537 0.6098039 -0.9397446 0.18572494 0.22162455 -1.200096 -1.2278274 -2.7070234 -1.8571597 1.0913918 -1.3512242 -1.6034846 0.71747494 -0.38984755 -1.5925008 0.17636846 0.689863 3.2368097 0.78305113 0.03361906 -0.6943501 1.4745603 1.813959 -3.8345704 0.15470272 -1.6460005 -2.1468103 -0.22645684 -2.7018898 0.14856777 -2.7122455 -2.0710268 -0.5272651 0.9004328 0.7302661 2.537027 0.36314905 -0.8939288 0.50881195 2.2587328 4.974651 -1.8749696 1.6398385 0.98745507 -0.06933147 0.11428864 -2.520643 -4.9532647 -1.2102718 2.8993492 0.8501412 -3.2755353 0.7941944 -0.5226361 2.356231 -0.19810042 -0.16450848 -1.0935731 3.788686 -0.38249978 1.0510881 -2.9870622 1.5029205 -0.40383244 -0.8213321 2.352305	2-phenylcyclopropan-1-amine is a member of the class of cyclopropanes carrying amino and phenyl substituents at positions 1 and 2 respectively. It is a member of cyclopropanes, a primary amine and a member of benzenes.
25108624	-1.8619919 6.932535 -1.7883239 -11.936904 -0.18214723 -12.9855585 -6.0641356 7.8689594 -5.410013 2.125992 9.114834 -12.9429035 2.1355426 7.262053 3.341027 -6.911138 4.5038304 -1.0368421 -15.176609 6.6686726 -10.905386 -9.167783 -2.2523785 -11.461953 0.109597206 0.7311062 4.343123 10.972168 -7.1442695 -11.006359 -1.0941019 -6.178554 3.3536181 8.694075 1.5833682 8.937659 1.7213318 7.0778627 -0.12690292 8.041418 -3.065061 1.7838373 0.9925838 -7.932509 -9.316652 -2.9617693 8.33339 -0.44574147 -1.741418 11.267702 11.127163 2.9198809 3.9548554 8.947949 2.180221 -1.3617958 0.21709028 -4.361602 -3.783598 -2.1442919 -2.1408896 -4.3146954 4.4714665 3.4918187 -6.550438 4.878912 5.425299 4.2058673 0.49367183 2.509392 2.5875974 6.393634 -7.7488947 1.1607829 -6.5283775 -3.2907186 -9.339659 5.8853583 8.495086 12.159632 -4.899566 -7.7508035 -1.5507293 5.019191 4.1515574 -3.6942708 0.2864756 2.7057106 12.221807 -4.1262326 -2.7135382 -4.5767074 -2.0683343 4.8928595 1.3181977 2.8574147 2.2306008 0.8817605 -10.929963 2.7498124 -1.3961895 -4.4084773 -9.777661 -5.761957 4.028301 -1.4862665 -3.1154053 -5.9114795 1.7714951 6.4475493 -10.65044 -6.761605 -9.014296 0.05066012 5.8518043 -4.837405 5.6453094 4.778349 2.0141058 11.7623415 5.4418488 -1.1918048 -7.650446 -3.217638 11.776513 -13.076918 12.56468 15.114733 -1.6764199 4.354928 14.264836 1.6133448 -12.766429 6.8558254 11.6738 1.2819253 -5.0877037 -5.038509 13.366168 6.7467365 -3.2857776 -4.737835 -0.47170642 10.276202 17.107336 -16.6624 -2.5672956 5.296723 -12.432999 -0.22495538 9.918402 -5.9524336 -17.323595 5.2680187 -3.693365 -1.8475492 8.46066 4.6512957 6.9000807 -11.1947 -10.183783 -0.0050283135 -7.044993 -10.119989 9.637522 -8.599341 17.710117 7.718322 -7.8590083 -3.6470373 -2.501533 6.0237684 7.9537086 0.1306247 1.0897412 -6.725602 14.982751 8.71308 -14.358986 -8.983397 12.949873 -2.7731216 -10.297393 3.7935884 8.486887 3.7179365 -10.112141 5.975598 0.5624881 7.453967 13.675507 4.109121 0.9900024 -5.7890687 -7.3351016 -2.4381173 5.9767966 3.4875596 -0.042577267 -3.4211764 -3.9590838 -12.170149 2.5625348 7.9670815 -2.7412233 -1.5157888 4.38894 0.24287613 10.036499 6.003476 -0.32921064 6.84168 2.0760555 -0.52452844 6.3873215 4.106444 -9.887746 3.3115716 1.8630078 -2.7953908 2.060215 -4.723835 -12.671697 -0.5738734 -14.438863 2.2079225 7.0843062 1.1616112 -5.2726493 -0.5721398 3.5529118 11.755874 -4.6288204 -7.1549172 -1.2766397 1.7943413 2.5207589 1.640312 -1.018039 -0.92223465 4.211128 -3.4593003 -4.446905 -1.9773808 3.1878114 -6.014419 3.60072 -0.40698218 -9.6406355 4.129553 8.399595 9.474726 3.1015706 2.1656039 -8.175827 -1.3098599 11.241838 -3.6403654 1.7720802 -9.546827 2.4501996 -8.654169 -6.517557 6.0908546 -6.846816 1.3812011 0.33562863 2.7313173 5.438523 0.82430035 1.7008512 -2.6288078 2.6618404 12.921608 15.765405 -5.5282598 2.6929295 8.012045 -1.2584085 -1.2855822 -14.539114 -4.914462 -4.222639 10.401491 10.601758 -2.3983755 3.1708689 1.0672346 10.839962 -0.15021074 11.091422 0.07071216 11.781527 -7.1326027 -0.761797 -10.075983 3.0567434 -0.26724443 4.1181192 6.242348	N-succinyl-Leu-Tyr-7-amido-4-methylcoumarin is coumarin carrying a methyl group at C-4 and a succinyl-leucyl-tryrosyl side-chain at C-7. It has a role as a peptidomimetic.
135398007	3.282667 8.57105 -2.3559213 -2.2575154 -4.781819 -5.913653 -8.402325 -0.63613194 -3.6390169 2.4642944 7.393088 -5.4662666 1.220353 13.496555 1.6139426 -0.5497039 10.438893 1.5964378 -6.696888 7.092663 -3.9940972 0.7533061 -4.598003 -5.6325393 -4.814609 -3.7379913 0.059620112 11.719883 -2.0820203 -2.706456 -1.533886 -1.4322468 1.5014262 5.8041286 7.059358 1.7962105 1.9374042 3.5790951 -0.50512934 -1.3890812 -1.5945832 1.3183495 5.2246575 -2.5757942 -0.7154542 -2.800356 4.6435976 -3.624111 -0.082715824 -0.37810373 7.314374 -3.7538457 1.5106257 2.1994696 -3.4647694 1.5179088 -3.8673444 -2.7725537 -5.358955 -1.128287 0.89061147 0.39556628 -4.532772 8.173296 -2.6091363 2.0264103 -2.0683951 2.4831553 2.424537 -0.9723536 -0.94952977 4.0026484 -2.5086675 -2.744767 1.3056208 -3.132435 -5.4012146 12.644769 7.112826 9.43604 -1.225988 -5.661869 0.1061635 7.5561824 0.38513225 -5.902134 -0.4166169 -4.9444222 10.761322 -5.0205693 0.039635137 -2.856868 -0.81487757 1.9697336 -3.8405082 5.3204365 -3.1745582 -1.0313616 -6.177844 -0.6321939 0.1959703 -8.301443 -7.88816 -2.5957477 4.0830183 3.1232338 -0.041230787 -7.6610966 -1.8552624 4.596648 -2.6282918 -2.0021102 -2.7524447 -1.5284188 9.06796 -5.6202245 -0.17905678 0.5894939 5.23062 6.3330083 1.3175814 0.25505504 -5.3748107 -0.30232677 9.350399 -10.692226 8.841827 4.8096123 0.9536214 4.9442625 4.93291 -1.8493887 -12.211308 4.62357 9.223854 2.4768064 1.374334 -2.010741 4.431206 7.943935 -2.9108217 -0.36303356 1.9010322 5.9446397 6.890374 -2.9704273 -4.571325 5.7788353 -3.8974874 1.4011215 1.7312346 -1.1683313 -12.289297 1.7555196 0.8889573 -1.8620651 2.2631521 2.2945728 4.7869716 -7.290797 -5.296416 2.2043717 -5.3233767 -4.435698 -2.2010164 -5.182203 10.005886 4.7017846 -4.0290837 -2.1453655 -3.5797722 1.7446555 4.218139 -1.0657991 1.5418458 -1.0193517 0.82569426 2.9090092 -1.8248899 2.311704 5.218927 0.87453145 -5.104542 -1.6476462 5.239189 -4.0577397 -7.587743 2.9605365 0.17427003 1.9907655 9.710411 2.0744126 4.087769 -5.3737 -3.8971474 1.9671834 8.007226 -3.1783934 0.7617837 2.575087 5.0331717 -3.5874681 3.6279955 3.3929632 4.321773 4.9033084 4.0161924 -2.4354377 5.1266375 5.3727956 0.10174826 4.0364385 0.24172841 -1.9316975 7.505938 0.23357508 1.955423 -2.5319102 -2.3770676 1.8630798 5.441105 -7.1391068 -3.4162471 -4.304217 -5.7025957 -2.5522845 2.1692913 -4.699287 0.13358493 0.4081583 1.3792834 2.4011765 4.5224915 -1.2413942 1.5960636 1.0220149 -1.8925158 0.21957016 -0.26065403 -3.177108 -0.5998428 -7.664946 -5.703303 -0.55526984 -5.891667 -2.7539372 1.358429 4.1998 -3.9707778 1.6707995 4.6693106 3.8534381 4.2110906 -1.0687354 -1.3556556 2.6891813 4.3082814 -5.5862613 1.1738889 -5.5141973 -3.1886141 -1.9666238 -8.111167 1.3175633 -9.236951 -1.7170304 -1.5256407 -0.23595215 3.9380312 2.551494 0.017620236 -2.8999407 -0.14731483 10.337581 6.3872166 -4.1610255 1.3368174 3.783805 -3.5528631 -6.52254 -13.785993 -3.411357 -8.080738 4.360408 1.3036027 -4.455335 -0.85970426 -0.24589586 5.4835377 -0.14858222 2.5241144 0.63204664 10.8401985 -2.2659056 1.36997 -4.0127187 0.67544276 -1.8865384 0.9398762 5.6556573	Methyl (1S,2S,16E)-16-ethylidene-2-formyl-4,14-diazatetracyclo[12.2.2.0(3,11).0(5,10)]octadeca-3(11),5(10),6,8-tetraene-2-carboxylate is a two-electron reduction of this compound results in CHEBI:9260 It is a methyl ester, a monoterpenoid indole alkaloid and an organic heterotetracyclic compound.
5315941	10.316595 6.3629065 -2.8709114 -0.3732975 -4.17331 4.7942543 -6.7451057 1.7987494 -6.4910192 6.165207 4.9071846 -3.3101485 -0.40975595 7.315585 -1.2611336 2.590957 8.528244 1.9321059 2.9424987 3.792377 -4.466436 1.5382009 -9.731277 -0.29204512 -3.3464067 2.524105 1.3798492 8.687772 0.95326614 -1.1847428 3.4329865 1.4090726 -0.3946103 5.126518 9.230769 -5.3778787 1.9605322 -0.9599825 -1.0327815 -0.9393269 -6.854154 1.4303542 12.275232 0.5483707 0.31239378 0.3259641 3.5060453 -4.2996182 -7.2616315 0.15894389 6.621653 -0.9441413 -1.6246802 -1.8118311 -1.6696532 6.594678 1.6398644 4.105484 -3.3336568 0.9863486 6.8223476 -4.8283024 -4.332829 5.2489634 1.4726988 1.7219009 -2.0886693 5.421639 1.3304799 -3.3408258 -1.796984 2.4585474 1.3066342 -4.2055554 4.324959 -2.9544408 2.3625567 10.769989 4.35467 3.4524114 -5.9600806 -4.053773 -0.63454366 8.298249 5.4546123 -6.7395706 0.676541 -6.586348 14.92032 -6.5141892 2.5260954 -3.446853 -4.0344386 4.8941765 -5.066574 8.706724 -4.5301533 -3.0499473 -5.682214 1.0670577 0.09859234 -9.845392 -7.107484 -0.26742283 5.549897 1.4240217 -5.902105 -4.3421693 -4.721475 3.9950395 -2.7823887 0.7035711 3.8414254 2.2358196 7.457196 -4.644407 0.7200487 -2.036154 6.5061445 6.3693767 -1.9003571 2.2474215 -3.9565089 -2.4240854 6.17547 -5.687085 7.2730303 0.4537868 2.0609033 7.559802 3.276545 5.823481 -11.985979 6.510599 9.088551 2.09165 4.834333 1.6663551 1.9694875 6.591256 2.3423424 -0.08581272 2.447353 6.4335327 -1.7362349 -0.04555991 -5.7288103 8.185619 1.3205874 3.3984408 -4.9084835 0.2741922 -3.1879106 0.6707164 -0.94762534 -3.9089189 1.9193634 0.6018752 2.4028912 -3.7915354 -1.5895624 -0.8878134 -9.849712 -4.0427303 -5.991112 -5.745583 4.6596317 4.2559395 -0.7801186 -3.7408302 -6.579712 -0.66073 2.725246 -0.8990549 -2.114394 0.16923663 -7.5904627 2.9224017 -3.5760458 2.620866 3.1447203 0.9318663 -4.9537807 2.9632235 4.842241 -2.6039367 2.0075717 0.10431048 -5.2256994 2.4444036 5.705374 4.8782344 7.526976 -3.1838286 -5.6743107 2.1548743 2.0501184 -2.1903977 -0.0053543225 3.8249779 7.485148 -1.6053686 3.537444 6.549979 3.625737 5.072344 2.7225838 0.4614687 -1.7403299 9.209418 2.422041 -2.9299657 -0.99540305 1.4138187 5.468292 -0.3338425 -0.59961796 -9.441145 -2.5370603 1.2823927 7.1269555 -4.448724 -1.7759483 -6.5085516 0.5233536 -4.899335 -2.6835206 -2.7167463 -2.698135 1.6873479 -6.6457553 -4.252061 4.0171714 0.8947865 1.8276495 5.6410866 -0.32795733 1.0106916 2.0789933 -5.8223457 -5.063386 -6.2634425 -7.610244 1.3661057 -8.561973 -0.018966649 5.10808 2.6929016 -3.8655255 -2.082691 4.4684076 3.086921 6.0260153 1.6723723 -0.7639523 6.2648916 4.8343697 -6.0016036 -0.33994633 -5.6721096 -9.859178 5.2061706 -5.706894 1.4414822 -7.504709 -5.254524 -1.0371128 -4.4067945 7.259644 7.0898857 1.7253572 1.40698 -2.3425994 5.7073684 4.0596232 -7.6413336 -4.2525654 -3.9885433 -5.509143 -6.737901 -7.122199 -5.8623867 -5.362231 0.59365445 1.3207282 -7.6101 -3.7651649 -5.597967 1.9797434 3.6418493 -0.052647755 0.6963736 2.7754824 4.055444 -1.7540494 -6.382509 2.7084131 -4.1928215 -6.2093377 5.781841	Civetone is a macrocycle that is cycloheptadecanone with an unsaturation at position 9 (the 9Z-stereoisomer). It has been found in African Civets. It has a role as a pheromone, a fragrance and an animal metabolite. It is a cyclic ketone and a macrocycle.
72551501	8.027596 25.605953 5.114772 -10.113664 6.6338077 -27.925781 -6.29894 16.221817 -0.9878452 17.789183 22.224388 -18.8273 1.3716457 9.442062 6.8277855 -9.7631855 10.176643 3.6161416 -40.76172 15.776222 -20.476522 -18.92483 -17.650702 -23.015072 -19.591043 10.450946 5.658615 25.54423 -10.630955 -17.72307 0.5996591 -3.779462 0.27384076 18.848562 28.149216 13.136639 3.2063777 25.641909 -0.89936554 6.8990536 -11.118032 -5.779765 -6.876399 -8.7751875 -25.397717 2.0266104 6.776397 2.064417 -3.709239 14.096078 25.353163 4.1831303 17.188585 14.577841 19.917978 -9.943186 2.421061 0.5276561 -7.553094 -16.750887 4.870777 -20.041733 11.9952135 25.917645 -2.0426633 -0.123243295 7.07595 0.7524108 8.26149 -2.0966587 3.2182221 6.0893993 -23.99126 11.655548 -1.7340152 6.141878 -19.252344 15.788689 8.914521 8.1976385 -12.429858 -8.342892 1.6135334 16.745245 3.601946 -4.3557477 12.657658 6.47918 24.791834 -16.050379 -2.8543477 0.50751245 13.085475 1.3296015 -7.111882 -1.0136534 13.209179 -2.1697748 7.958102 6.440784 13.573968 10.757981 -16.004704 -3.4698353 -6.0568366 1.8011086 0.5002832 2.1224737 10.369435 27.296032 -21.60833 -3.0945446 -20.169836 -5.8443017 13.050423 -1.9908161 -8.488673 7.969605 18.134861 20.007183 26.849989 0.19911426 -23.448061 0.062220175 16.808758 -34.0487 34.611145 25.081087 -8.511309 27.58149 20.961115 -4.544356 -21.077524 21.389317 32.537403 -4.1135745 9.59464 0.8165436 35.45528 18.393433 -4.96496 -5.606101 6.3315034 19.807648 33.76513 -33.661728 -9.352636 32.82264 -29.836687 3.7456963 15.649932 -1.2666197 -30.8957 6.589803 -9.802605 7.544672 20.706717 27.261467 34.084263 -14.01043 -21.539791 4.9824514 -23.433088 -13.781065 15.366297 -9.908626 32.43142 18.45324 -17.79643 2.3287625 7.187051 17.782324 12.119713 -4.2215285 0.7865131 -4.3768578 33.26334 11.723186 -8.590771 -9.630434 1.6300806 -0.86990917 -10.069649 -1.7469355 21.211334 4.153092 -4.5515337 -5.4575763 7.2410393 3.9323728 16.54895 20.294024 3.1148214 -6.0568314 -2.661105 11.934714 6.7176647 -0.22074544 1.6504694 -0.013290614 -8.382347 -9.248795 14.197697 15.48268 6.194735 -1.0721759 2.600257 -7.1298985 14.017743 11.757794 2.048983 6.4923425 5.4782505 -3.4335904 2.7038004 9.459173 -5.7184834 3.858424 17.468 -5.731591 -6.885534 -1.2936784 -11.362877 11.365918 -29.415678 -6.53056 -12.322909 1.0991638 -2.094017 2.8322458 3.2243404 13.879013 -7.848133 -9.268779 1.7964334 1.5735393 25.476551 -5.642443 -9.560884 -9.464103 3.9656436 -0.899177 0.711648 -7.173415 13.521962 2.0474129 -0.6850559 -9.381327 -7.3755493 7.8672085 20.69915 9.184826 4.512144 3.2458344 -0.0861219 3.9763563 11.811764 -23.33911 -11.764864 -5.7449627 -0.055472568 -13.04991 -6.9663277 -5.801645 9.079437 -1.9883163 13.301182 -0.93116266 15.555863 -8.515782 -3.3380382 3.5875418 11.153882 -1.1532485 21.357119 15.651814 -4.8546414 -12.961077 6.3888226 -1.7562923 -3.8534117 -2.221769 -10.412239 2.2063658 18.43393 -4.241685 0.9990121 -9.826825 14.001703 -0.14165142 17.124796 -3.0323043 19.154518 -7.525837 5.398279 -20.153345 -0.004932955 9.262906 7.163862 9.116909	(3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA(4-).
70678809	8.694737 19.44451 7.9588037 -9.748324 6.6524982 -27.014368 -3.8205585 18.676329 4.3187037 14.687874 18.74373 -16.437971 -0.75398904 3.624888 4.503139 -12.240017 5.9940825 0.20635775 -33.07444 12.428161 -22.723797 -23.477457 -18.781065 -21.355148 -16.362059 10.07393 6.1483974 20.212002 -10.06251 -19.019936 -2.7864165 -6.3393645 2.3304257 16.890354 18.86118 11.417327 3.1535258 24.672943 -0.19311155 10.752412 -15.673705 -1.7690175 -3.000849 -8.649585 -20.653618 2.4309874 7.9476185 -0.48731652 -5.4300613 9.691654 25.399109 0.058169603 15.233962 12.954901 20.368088 -6.258117 3.730193 -3.4159646 -8.279763 -11.511068 5.1437626 -14.628422 9.203552 15.106566 -3.3707268 -0.07548258 8.441085 2.3811245 7.772451 2.2914064 2.5099325 8.650763 -21.948055 8.615591 -2.9356885 1.2805647 -22.339867 7.8217854 7.331875 7.7801228 -10.700853 -14.5423765 -2.5081027 9.947486 5.088776 -3.751559 11.43847 10.501693 18.139378 -9.955485 -3.9992642 2.2651877 8.252834 5.682222 -8.90668 0.689889 17.015781 -4.0092516 5.523695 3.8475544 11.229205 8.396556 -13.021634 -3.7317455 -6.9679127 -3.6268914 -0.308947 -4.885533 8.96167 25.4731 -19.659906 -4.662066 -17.031137 -1.838232 16.179384 1.1385473 -1.7524093 2.4184725 14.212177 15.958 23.110106 -3.675511 -26.157192 -3.5729234 12.703351 -28.120527 32.745605 19.803026 -1.9595315 23.242996 16.859175 -2.2200181 -20.726723 22.309639 27.963991 2.3194575 8.392711 0.14710194 33.12786 17.236513 -1.3967373 -6.1010036 2.0690098 19.736212 29.883696 -28.114473 -5.336666 28.691076 -22.526117 3.8937736 15.555679 2.8045356 -24.353144 0.7154267 -6.8475895 6.4112 20.847233 22.2226 27.71294 -12.527832 -19.416607 4.0653253 -21.006554 -14.199181 11.142474 -14.225746 28.921934 14.967838 -22.255486 1.6200619 7.9100103 15.627156 13.110484 -5.6270137 0.9948108 -6.540197 29.25192 13.537202 -2.3018427 -10.921364 4.799437 -1.0540344 -11.366106 -2.6315968 14.662383 2.1785412 -6.999881 -1.8129551 3.5673087 2.4820354 17.223825 17.298868 3.4056618 -3.2851934 -9.64537 4.114065 5.569495 -0.40991765 -2.0883617 -2.787216 -15.085228 -12.097548 12.629364 18.971687 2.6132457 1.4062569 3.7578735 -1.3287235 13.416873 15.369617 1.2139106 1.4533252 2.466317 0.08779025 0.9039644 10.935269 -7.7707124 3.0316896 15.596726 -0.5045864 -3.0113976 -1.3082653 -12.740639 9.995698 -22.32369 -7.989386 -5.2163057 2.113392 -2.4777846 -1.4897324 0.34535503 14.066033 -9.253032 -9.9735775 2.5844202 2.2334409 22.172556 -5.940859 -5.5717387 -4.9095654 9.146525 0.60508657 -2.2207582 -7.174136 13.769445 -2.7261026 3.7051983 -5.5582156 -5.4271584 0.4084931 18.117275 9.069629 4.087382 -0.987849 -3.5189333 7.004436 8.601113 -19.91828 -5.4668727 -7.5048127 0.5895091 -13.542396 -2.1479402 -5.1375494 8.80243 -2.8744886 5.676076 2.5620065 11.677229 -9.166266 -1.7433388 6.137781 18.157253 3.3286967 22.649158 7.0568166 -3.0857112 -14.823934 0.11136085 3.050569 -0.41605186 -5.2364964 -8.45756 -1.05098 14.805227 -7.492217 2.54655 -9.3604765 10.168541 -5.674452 22.099594 1.1230907 15.822037 -7.448982 5.457093 -20.28988 0.120755285 8.95233 7.9988537 11.446199	3,5,7-trioxododecanoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3,5,7-trioxododecanoyl-CoA; major species at pH 7.3. It is an acyl-CoA(4-), an oxo-fatty acyl-CoA and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3,5,7-trioxododecanoyl-CoA.
517347	0.084989905 1.0540831 1.2803535 -1.5484475 -1.8004409 -2.5984333 0.05825129 0.4665498 -0.29580742 1.3364286 1.3988574 -0.8236606 -0.54378426 -0.62831956 -0.4984781 -1.3323497 0.1652751 -0.198109 -2.132889 0.8947612 -1.7279391 -2.062857 -1.3433632 -1.5026517 -0.7546956 0.51630723 0.8644735 1.3767 -0.23183513 -1.9136484 -1.263868 -2.2066584 0.42442662 1.392432 1.6765206 1.3342277 -0.20920916 1.767396 0.09831904 2.7252505 -1.4254265 -0.65466785 0.37198997 -0.117690936 -0.7130323 1.3728515 0.28304666 0.4932572 -0.836058 0.7812768 2.1634932 0.12871902 1.2233576 1.4151381 1.0759565 0.4138447 0.63663596 -0.20912737 -0.78657174 -0.45537356 0.7254753 -0.78340507 0.20688175 0.1453285 -0.6697033 0.51299214 0.94787353 -0.27501738 0.4189582 -0.5326394 1.0985868 1.2824572 -1.5944486 -0.6477778 -1.5782713 -0.612326 -0.82194966 0.1534667 -0.56589085 -0.057156533 -0.6897703 -2.3238935 -1.020621 0.06589396 0.71943945 -0.7282836 -0.06394709 1.8503816 0.12989646 0.56269246 -0.25227228 0.22457577 -0.54083574 0.509013 -0.50977314 0.94542336 0.8500426 0.08313047 -0.4294124 -0.54419684 1.288455 -0.59255457 -1.540048 -1.4252994 -1.4531574 -0.43942574 -0.82443386 0.226881 0.4980887 1.0165185 -0.85245746 -0.22164553 -0.37620994 -0.51325804 1.4112953 -0.37201723 0.29959115 -0.44829503 0.31057468 0.8981284 1.7839522 -0.782554 -1.4433596 -0.55002373 -0.56344634 -0.90453434 1.1797531 1.6949694 -0.18164828 0.49103492 0.56090295 0.10766518 -1.643665 0.52764654 1.6134385 0.9128993 1.0963912 -0.46617663 3.6874654 0.36748815 -0.88082474 -0.13344094 0.20461313 1.7292174 2.6692405 -2.1559827 -0.84359986 1.6373248 0.096092045 0.54764605 0.40610492 0.30463946 -2.4871097 -0.6713355 0.38855222 0.41706395 2.7690294 0.780339 1.2468686 0.14125198 -2.3854425 0.63748395 -0.64765316 -1.4278117 0.17946663 -2.1650205 2.513414 0.69493353 -1.7526757 0.9767614 0.40778214 0.77938557 0.9098126 -0.29461116 0.24320194 -0.251796 1.91034 1.9995968 0.30867553 -1.2751925 0.70988274 -0.44738036 -1.5239956 1.0078273 0.0018339455 -0.57927424 -0.69437647 0.7597899 0.51250774 0.6803633 1.7477603 2.226846 0.33009142 0.36322188 -1.8772871 1.0743489 1.9923643 0.6186968 -0.06931837 -0.5074989 -1.5647743 -0.15400332 1.0604839 2.6054485 -0.3857433 -0.45074302 0.90735394 0.60600275 1.0504092 1.7131734 -0.25971428 0.18457362 -0.5111157 -0.7104884 1.644116 -0.9425494 -1.5857481 -0.5149491 1.1498593 0.67003727 0.18757528 0.16695213 -1.0855627 1.7701735 -1.7229341 -0.79829335 0.2966246 0.7724244 -1.0136768 -0.21595535 -0.10112217 0.37457567 -1.150151 0.31159538 0.4197845 -0.5256168 1.2153792 -0.64334846 -0.87861884 -0.31905916 1.2455103 -0.3151882 -1.3775696 -0.3654706 1.6408868 -0.758998 -0.26107305 1.2546943 -1.086657 0.15830201 2.1450946 0.7973372 -0.38277698 0.73621917 0.14701444 -0.4434078 0.80947125 -1.1832037 0.14560068 -0.4142883 0.29116556 -1.6688284 1.0552429 -0.08276288 -0.14904217 0.45008662 0.45982525 0.12581238 1.3123972 -1.1688219 -0.27637756 1.0680504 1.8816347 2.1098585 1.8087702 1.271101 1.0181942 -0.709105 -1.1059899 0.0050597787 -0.80778444 0.04261735 -0.84143335 -1.2224537 1.9640398 -0.86650926 -0.16156867 -0.2180718 1.1399738 0.37937242 3.4053814 -0.05136431 2.1342645 -1.0149138 -0.45881587 -2.0546029 -0.69949466 0.23518136 3.1643977 0.77715516	Sodium glycolate is an organic sodium salt comprising equal numbers of sodium and glycolate ions. It has a role as a keratolytic drug. It contains a glycolate.
91828258	-15.78829 39.86456 18.626097 -8.987634 -5.3484073 -100.642 10.9904375 -1.2670529 55.461693 23.075521 4.8466697 -24.689817 -44.03667 22.800863 22.363453 -10.960281 27.8532 -43.091984 -118.16311 59.65306 -31.136772 -85.33435 -59.936916 -28.670584 -41.517582 13.133378 21.113543 35.97167 6.5775266 -37.203762 15.13507 -19.16386 11.693087 48.067783 81.282135 7.1534915 -26.572964 55.660877 9.232286 3.2937856 -54.72116 28.240322 -2.109653 2.2243402 -19.95829 -0.94448024 -5.313719 38.299084 -14.664222 103.63836 43.737823 -14.861305 51.21055 16.476496 75.56301 3.541505 -13.85132 58.098843 -18.469385 -14.104284 30.238974 -39.792847 10.934405 37.849117 -36.6323 -0.10334772 32.50792 17.799162 -0.012807636 -34.918304 4.7318273 24.499 -61.906895 18.445402 -1.9653735 -29.549694 -86.30453 54.9256 1.3940506 17.096436 -55.963005 -40.639717 -27.362978 18.841059 33.666523 -20.948528 43.80873 16.719995 48.29232 -13.100813 -6.650766 -1.352515 -1.0731301 26.823833 -12.017756 -11.407378 46.2097 10.042777 -6.656832 -20.759178 53.45487 -6.470388 -72.64768 -10.415615 41.554104 14.81622 -16.085209 6.4045444 6.922245 34.534 -38.754467 24.812387 10.583555 -7.1363907 75.905846 -47.541164 -23.303492 32.02161 53.039513 41.997074 41.34204 18.985228 -58.186962 -19.401627 41.135494 -95.51304 83.48203 50.578804 -60.352303 43.932037 2.134809 29.79699 -76.187935 86.844284 109.955765 15.977804 19.714584 -16.115284 94.1252 68.615105 -38.16611 -4.959471 14.153127 29.035353 111.29895 -54.179493 -37.46523 85.26593 -59.29718 8.763487 34.116985 25.750933 -56.173805 23.153103 9.140872 27.391241 95.45859 55.976948 102.11997 -23.919186 -96.80228 -1.3686707 -49.869164 -4.6671314 26.609375 -16.369808 139.43109 39.1769 -62.467422 2.9555323 39.241596 56.289364 47.22937 -12.784464 -19.31705 2.556509 82.75841 76.43581 -21.143208 -15.703886 -50.446663 6.583266 -54.49998 10.35877 9.909911 -11.165373 8.520081 -34.47253 23.243658 -0.94376385 40.102703 30.038519 17.733124 27.019491 8.007791 37.414978 18.71476 7.802196 14.390073 10.501078 -1.4180856 -5.053896 29.321512 68.1747 27.911884 -6.729923 -3.3809423 -0.7963955 -0.095484056 38.98902 17.07468 -14.178382 -35.327805 -16.493177 -19.169174 43.923134 -17.699331 -4.685156 30.62499 -24.058119 -7.0850306 4.819681 -10.995372 52.990406 -32.076538 -43.31219 -48.83545 26.654177 13.2928705 33.9311 0.37138808 15.041903 8.253216 1.5791048 -3.653111 5.4375887 50.203983 -1.9969039 -75.339424 -39.281754 -8.866049 -1.7884425 -2.0101874 -16.360075 43.770317 6.2850966 4.8966355 -34.279854 -18.850954 -7.553199 24.679958 18.645237 -29.079834 31.417355 26.613276 38.298668 5.1183586 -70.37701 -29.008417 17.750605 -32.124893 -36.445705 12.108243 -7.9804893 11.160631 -19.677914 36.06997 30.32842 56.441097 -19.761702 7.6776032 5.5084276 3.852333 8.11189 78.11098 70.482285 -13.6749115 -34.98032 35.2676 33.48214 -3.3195105 -7.1202736 15.225865 5.1052217 51.826237 -45.43402 -30.490461 -14.218679 61.66524 13.534046 37.430614 -40.981033 94.58946 -14.938068 18.11716 -86.40704 -17.62591 -20.195463 46.710392 25.51724	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which is (1->4)-linked an N-acetyl-beta-D-glucosaminyl residue, together with two N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units linked (1->3) and (1->6). It is an amino oligosaccharide and a glucosamine oligosaccharide.
25171699	3.0826583 11.972527 5.143957 -12.153708 2.3738291 -27.80469 -4.4604244 9.566621 0.8074649 10.58497 10.922746 -19.865786 -4.701988 1.7389215 3.3621666 -12.084551 0.9235289 1.6065018 -37.08221 9.318197 -15.086018 -18.213074 -8.324848 -27.537796 -13.917864 11.871091 3.603155 23.137981 -11.64612 -11.999535 2.0871372 -10.078558 -0.7243119 19.341425 26.516367 9.718043 -13.701723 33.134785 -2.039375 11.077238 -11.658461 -10.379205 -1.2149731 -1.6475246 -20.198957 -3.7183046 -4.94356 9.935414 -1.2092347 30.57769 18.98211 3.775172 18.723642 11.938779 19.260157 -10.407881 -3.4698057 4.348497 -2.6383512 -8.068065 -0.25433996 -25.556623 0.6375138 28.227291 2.7927651 3.1486657 2.4971662 0.49308574 7.7763224 -8.8385105 0.32250106 0.38209447 -15.835062 14.317602 -4.3439345 -5.820075 -19.444447 23.105625 2.101317 7.9240055 -18.360651 -7.893731 -2.7125423 16.56956 8.128984 -4.430071 10.220335 6.291485 28.77867 -12.613889 3.7201777 11.182668 7.426948 1.6742249 0.25963044 -7.4670553 13.099476 0.6892957 8.292881 10.20419 14.948006 7.335047 -21.073524 -0.74810076 -8.3384905 14.481108 1.3900827 0.5787287 7.1912484 19.412151 -15.466707 15.518793 -9.966086 -5.891732 13.161845 -8.617158 -5.187752 13.435057 18.669424 25.888247 27.954813 9.688529 -20.397135 -6.4170513 11.52165 -40.9694 27.697798 22.08904 -6.868596 16.672335 21.532276 -11.009229 -16.728853 23.088396 27.808754 0.1268706 14.160794 2.4907634 34.2226 10.444089 -20.814396 2.3747885 1.645145 10.524631 38.627193 -33.269306 -16.487562 30.738152 -23.383936 4.003007 12.175892 0.89685404 -17.345701 7.5106854 -7.8752384 11.546775 24.179178 26.406479 41.104473 -3.6657896 -32.484547 6.347288 -16.205 -12.574655 15.945947 0.365094 34.26221 23.488338 -19.948114 11.084025 14.974426 27.827312 3.2611272 2.0566072 -9.08918 -0.6368078 33.93741 21.829731 -23.598682 -25.561037 -5.866345 7.7011395 -17.440393 2.6613836 13.839854 5.5232806 -3.6398795 -4.4034085 13.224767 15.816596 9.851054 27.971832 -1.8448384 5.3408103 1.0305288 5.7681675 7.0370274 11.929055 10.463545 6.53444 -12.206525 -5.196209 12.6121025 19.798075 7.7191696 -13.626691 0.73073906 2.0167298 2.0711908 11.065866 -7.245728 -5.7390037 1.8150538 -21.033682 -2.9462702 5.409877 -13.522241 -4.043133 17.776087 -10.858139 -9.929192 9.39176 -11.712654 16.1264 -33.857132 -3.8902895 -16.799358 5.8470483 -5.534018 19.707075 1.7810462 8.569163 -6.640879 -6.7433057 0.3476289 2.9549873 29.597605 -0.9744428 -21.814411 -3.7313704 -6.2381535 -5.300699 6.7462897 -5.731154 10.104192 8.306096 6.7683415 -12.355906 -11.397693 8.75709 11.195011 1.6665858 -7.957284 7.112035 6.1001353 2.1393673 7.912431 -24.247688 -16.237642 -3.2147343 -3.6533937 -15.419735 1.8657413 -9.804541 10.52043 -4.621185 6.147583 -5.935627 19.498377 -5.514058 -8.375901 -10.069047 2.7152667 8.447324 14.063313 26.61655 -8.414633 -12.520508 20.364504 -4.434732 -13.359453 -3.074841 -5.4457846 -1.1850185 23.821215 -1.3908943 -0.20534934 -5.4723606 21.664799 13.612381 20.83162 0.14632434 25.310776 -1.8236084 8.118109 -25.947102 8.008737 -4.749493 14.880873 13.159912	3-O-[(2E,4S)-2,4-dimethyldocos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
62440	4.104539 4.707492 0.06958359 -2.540136 -0.96247864 -1.1950086 -6.088628 1.869942 -3.0937917 1.921964 6.1920953 -3.8736298 -1.8530571 3.1882322 -0.9813552 -0.96487015 1.3754084 0.4966908 -2.0718238 3.2903583 -4.8875732 -0.22175334 -4.775864 -3.993815 -2.9440851 -0.54499584 -0.6668215 5.188328 -1.9320717 -2.1397774 0.4511395 -2.273342 -0.7955463 3.1638095 3.3757255 0.48399156 0.960382 3.768014 -1.0151849 -1.0854992 -4.0380683 -3.566081 2.8766143 0.64431995 -1.4424456 0.27299923 3.2695642 -3.542929 -1.4202683 0.16061744 3.7653928 -0.91763675 1.6901772 0.6749455 -1.0949025 0.45673776 0.79997015 0.53309214 -3.4388256 -0.49967927 2.127598 -2.808726 -0.10061898 4.775869 1.1094756 1.386879 1.7758075 0.17714602 1.6463788 -0.7339872 -1.2384049 -1.5783564 -0.004897639 -0.6868143 -0.6231945 -0.94547653 1.1859376 6.765465 3.8797567 1.2349992 -3.8288105 -3.361735 -0.2791224 3.5459867 2.6242523 -4.55187 0.63538134 0.25762936 7.0795746 -1.4040896 -0.4710397 -0.75256795 -1.5703986 -1.1264534 -3.6360023 2.9584215 -1.811154 -1.2385708 -1.4051232 1.8127079 0.7998781 -1.5181562 -2.4874558 -2.083011 -0.5519958 1.3677372 0.17254034 -0.7646382 0.18429133 2.470868 -2.7389762 -1.014414 -1.0234501 0.60958135 4.120489 -1.8754706 -4.151181 0.8224873 2.6139383 3.5678995 1.2182405 0.5703573 -3.4892304 -0.051208477 2.1519213 -4.1540947 4.462276 4.6095715 0.48451936 1.2387031 0.4938097 -2.734324 -6.1154704 5.0063877 2.4725492 0.58054155 3.2238345 -1.1435381 3.5210268 0.42737728 1.0541309 0.38066974 1.2923579 2.790719 2.9736137 -1.1381714 -2.3120916 7.056605 -1.0646644 -0.07264313 0.3333755 -0.5670719 0.091759086 -1.1942292 -0.53570616 0.37739986 1.3551304 2.1057074 2.5681632 -0.19153248 -3.2380455 -1.1951474 -5.6004205 -1.6531938 -0.50595415 -3.7887666 5.944218 3.6383886 -2.4679408 -0.35771602 0.051901195 1.044374 1.6869253 -2.0406485 0.46531 0.07299481 3.1178086 3.1696239 -3.2501066 -0.9769228 0.92026705 1.0129098 -2.2350442 1.134724 1.8414199 1.800566 -0.4967807 2.1054912 0.45897928 2.1979961 4.1367493 2.0786607 0.15774259 -0.496315 -2.6967337 0.04305449 1.0120549 -0.124572374 0.66547334 1.0413148 0.5171727 -0.21691738 1.8226804 3.012581 1.4759656 0.8310878 1.9701419 -1.5645168 -0.70895374 3.6336963 0.25647226 -0.62651324 0.2540769 0.6891085 2.7859051 -1.7130466 0.7509502 -3.5327847 -3.194151 1.6319962 2.8904998 -3.0064576 -2.4822762 -2.8524058 -3.076422 -1.381709 1.6450752 -2.952447 -0.612267 -0.32977515 -1.3434081 0.122666195 1.9841607 1.3006731 3.0043418 1.4348297 -0.6289343 3.0952816 -0.14403917 0.05043955 1.8176861 -4.6460223 -3.99085 0.6408079 -0.6050513 -0.90860003 3.0548067 0.6938747 -5.536389 0.34759185 3.86299 2.4791083 6.1861134 -0.68010616 -2.3674393 -0.46354556 2.3732412 -2.9200947 -1.3492346 -4.97956 0.5305747 -0.04969269 -1.3765668 2.0025587 -1.0674126 -1.7136571 -1.801781 -0.92328525 3.7866812 3.027271 -1.1337047 -0.39814126 0.8477994 0.9438492 6.917072 -2.3866954 0.35959584 -1.2929947 -2.950437 -1.4048405 -4.269229 -0.6117857 -2.2976587 2.4592009 3.7137332 -1.5298696 -1.1943794 -1.4388644 0.66163844 0.33121794 3.6089427 -0.25346985 4.4815836 -3.789127 2.780567 -4.103221 -1.1664678 -0.6795347 -1.2160758 1.7639483	4-(2-nitrobutyl)morpholine is morpholine substituted at nitrogen by a 2-nitrobutyl group. It has a role as an antimicrobial agent and an allergen.
24779545	7.459206 17.007807 3.9425144 -13.376325 1.3580964 -14.57782 -8.384734 10.092054 -12.778226 10.293454 20.22039 -15.676416 6.39596 -3.1959214 -1.5526772 -8.119787 3.6402066 12.995435 -25.066093 3.8336232 -8.99013 -6.5906634 -0.07531537 -23.13545 -9.826057 12.476715 1.0504177 20.32655 -13.082845 -13.946155 1.2076362 -10.365398 -4.8411655 11.934895 21.792767 13.731298 -5.9249144 26.05765 -1.6856151 12.965483 -3.02354 -15.981637 -5.021061 -8.389187 -22.2958 2.7891426 -2.30804 6.570823 -4.7220316 11.504969 19.161366 9.840589 12.820644 12.721268 11.096648 -14.23756 0.36424363 -1.4133542 -1.8382509 -9.433581 -2.4571247 -22.675701 3.7123954 29.047834 6.6455507 3.8208616 3.3223245 -2.3074434 11.787327 -8.086979 3.7976627 -0.8641412 -13.363035 9.710247 -4.763663 4.335842 -7.8120933 16.261482 5.970812 7.50772 -12.980958 -2.5319715 2.189797 17.9053 4.6610155 -1.8290045 5.186455 7.170844 25.696087 -16.025217 4.128733 9.128267 14.555377 -2.8231764 -3.3244057 -1.19714 6.121153 -2.219794 10.022154 11.978727 13.088445 8.471971 -11.887254 -3.1790695 -19.554998 8.407004 2.7838256 0.3619073 7.4480314 18.968218 -9.857331 4.8642178 -21.288088 -5.2934856 2.0217562 2.852152 -9.766999 10.783025 14.921061 18.308455 26.46974 4.4186716 -9.507918 -0.9167196 14.475215 -35.699886 21.212147 27.956001 -2.1173248 19.046824 24.083128 -13.156298 -11.068677 10.817611 20.6248 -6.3748345 8.543899 5.0502934 29.497263 5.481907 -10.26659 0.5218162 1.6365716 10.262905 25.614408 -34.156067 -9.353315 26.059204 -19.14645 2.1709127 6.0817842 -0.48434287 -19.775652 4.924591 -8.781286 8.680304 11.381096 23.994513 32.839077 -5.842222 -24.356573 7.0553026 -11.311395 -14.092035 17.662262 -1.029182 15.493912 20.867496 -11.945116 13.758547 7.9247627 18.376072 -0.70093435 3.6765225 -4.323898 -0.2389648 32.475285 9.996397 -20.566704 -21.22967 2.4964595 2.98023 -11.690937 1.7439545 17.217413 9.324237 -4.528598 -1.0177218 11.473103 15.56754 5.9989076 27.780203 0.41852388 -4.4779844 0.9412526 6.6624956 8.457394 12.170593 8.92811 3.3890004 -13.546257 -0.7234048 7.919332 6.3404694 7.0895605 -11.387277 2.9430423 -3.3396063 4.0853186 2.4715335 -8.572686 0.60085356 11.585207 -18.131746 2.9993007 -2.3798442 -7.7951794 -6.890868 21.779547 -7.030663 -9.779266 15.734198 -13.894207 11.17637 -38.9033 6.3224144 -15.789084 4.935637e-05 -13.034573 13.585839 6.845822 8.145604 -9.791885 -12.831378 3.957951 1.9570993 26.311563 -3.1303105 -13.857603 -5.5089855 -1.9481289 -3.391065 6.2184176 -6.2335925 5.25779 5.6529183 -0.08615601 -3.622496 -7.4345403 20.375772 15.992845 0.77932155 -2.7074594 2.2937891 5.4665346 -6.435234 16.069656 -16.207256 -14.567968 -8.279422 6.5571175 -12.56188 -2.914186 -9.966721 12.593651 -0.17068118 7.643593 -10.284101 17.280897 -8.69836 -11.316722 -4.5653887 4.2873073 3.343374 4.0568757 27.63143 -7.120815 -8.792118 15.619964 -8.22778 -10.8583765 1.6813169 -8.886891 -0.81312424 18.987259 9.839704 5.3132777 -8.28944 14.274497 11.058971 17.464108 1.8191488 14.33808 -3.6965554 9.715753 -11.37998 6.5964484 1.027036 6.978263 9.996884	1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl-L-serine in which the acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-).
24778840	6.893735 10.186182 4.825823 -14.038809 8.513149 -11.607363 -5.1216984 13.003657 -9.784933 6.982318 14.601516 -17.25551 3.1937566 -3.450095 -3.3143492 -10.381506 -4.669629 12.173786 -22.717726 -0.72440493 -11.813078 -9.639008 -0.19934085 -25.191366 -8.407312 16.684612 -1.0698519 19.585201 -13.32821 -13.766231 1.3415065 -11.466463 -3.408797 11.516569 15.413567 12.939634 -10.666348 33.237232 -3.8589597 14.689114 -7.6834974 -17.512743 -3.7298696 -7.577325 -23.59057 0.24407318 -2.156558 5.2614675 -1.0346162 10.578348 18.243801 5.455854 13.903309 9.361323 13.790289 -17.284466 3.4880972 -4.2545204 -1.9579884 -8.158624 -3.4076266 -23.508163 4.155626 26.286863 12.197352 2.9688234 -0.5530906 -4.4770665 10.270776 -5.0401483 -1.7747077 -1.9934602 -11.610015 14.681423 -3.3762743 2.6233208 -7.1296024 12.431698 2.9640102 6.0537133 -13.881071 -3.9263556 -0.42681915 13.122787 3.6235642 -0.36738062 11.012196 9.301317 27.036901 -11.916654 3.123025 13.771539 13.81112 -3.5505805 -1.5861977 -0.69412565 8.809441 -1.6638672 14.179332 16.688677 13.091537 11.056365 -9.011524 -0.9632784 -23.36789 9.529812 5.00541 -2.141983 9.251192 23.43449 -12.071074 10.263161 -19.511072 -2.8113248 7.012136 4.5379424 -3.6605844 6.9526725 12.982596 18.169172 26.800482 6.2689238 -18.248833 -0.9626851 8.641551 -37.74687 19.84044 26.107403 5.031194 16.853624 24.44752 -15.891096 -10.001587 10.532807 16.022572 -2.0820956 11.882917 7.199188 30.325043 0.5258924 -15.1477585 3.3018794 -0.27625644 9.629835 27.102343 -32.44931 -8.06541 26.705946 -18.807522 3.3978577 9.866505 1.1929519 -18.065605 4.669655 -12.848254 10.761664 12.777742 25.12349 34.13835 -2.1468759 -21.070307 7.2682962 -15.545176 -16.786652 18.45839 0.26795495 13.434223 22.192337 -11.744407 17.271301 14.1754675 22.324469 -2.3754954 3.1852264 -5.412325 -2.6383243 34.399185 10.87428 -24.901405 -28.440441 3.211249 4.3176546 -11.320339 -1.8054962 15.657668 9.893864 -6.7244887 3.7438812 10.033455 18.267506 8.364495 30.635054 -5.3396506 -2.3012304 -2.015056 0.80866385 1.8720384 15.72781 9.058716 4.0249267 -18.365088 -3.7339602 7.6812773 8.15229 6.858959 -13.478582 2.1328626 0.75261986 1.7511308 4.7822986 -11.100899 -3.7809408 9.470586 -18.808023 -2.7874882 0.21349883 -14.2561245 -0.3199414 22.977806 -6.5626383 -7.8435345 12.540128 -12.643783 8.859786 -38.557114 1.447566 -11.756565 0.18890682 -11.808088 14.587862 3.4827454 7.591915 -12.766877 -12.849554 3.9550195 2.2551713 26.872046 -0.15841016 -11.109536 2.4656146 -1.2398105 -4.943234 8.430619 -7.7699394 8.724108 6.237164 5.4217715 -4.2446094 -6.317603 15.226622 10.43121 0.5194764 -0.76611686 2.035893 2.940462 -4.440668 11.40889 -17.373251 -14.152953 -10.261241 5.816642 -12.574639 -0.18747306 -12.0848465 17.674046 -1.4282092 0.30878034 -14.763673 15.992099 -7.6400075 -12.346246 -6.555175 7.456263 4.6090965 5.5039835 25.353153 -8.882584 -13.555756 15.428866 -9.197054 -7.5872326 -5.642261 -9.64243 -4.9663243 18.424097 8.0721035 6.667959 -4.4776263 12.021502 9.167537 20.422422 7.3182054 13.727275 -2.674636 11.545476 -17.277315 7.1205487 2.6588132 10.117095 13.373319	1-octadecanoyl-2-eicosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and eicosanoyl respectively. It derives from an icosanoic acid and an octadecanoic acid.
359	-1.389206 -0.08818504 -0.08091313 -1.8372724 1.1233078 -4.7683992 -1.4891628 1.0480398 -1.4507474 0.46530455 3.1388006 -3.7510774 1.353074 4.56452 4.260312 0.4283199 2.1668825 0.010482639 -5.173623 2.130183 -1.3782545 -4.0726604 1.1157769 -3.410434 1.6997972 0.20034778 -0.21899599 2.6175842 -1.5421709 -0.65741026 -0.7392162 -1.23488 1.4389744 1.9473286 -0.79848015 1.2624122 0.27736917 0.7721841 0.17968208 -1.3941983 -1.5377399 0.1369033 0.33009398 -3.019165 0.9992271 -0.52653754 3.4476216 -1.128891 1.416566 4.5885196 2.4240525 0.30472085 0.7201739 1.2799042 -1.3934149 2.0873384 -4.008854 -1.32656 -0.80770427 -0.41118613 -2.6415203 -1.543872 0.022003852 0.0088837445 0.35291648 -1.9156692 0.44785565 -0.05620063 -1.8673955 2.2778842 2.64887 0.877062 0.102466814 0.7598465 -1.787283 -3.0305927 -3.0364912 4.633992 3.3137164 2.4408512 1.343939 -1.7165654 -1.067556 -0.30148953 0.5199214 -0.68725574 0.33158445 -1.4443247 4.8686213 -1.3774912 -0.0943588 -3.4861777 -0.8777054 -0.11179805 0.8290962 0.24262048 0.27401134 1.0138506 -3.8055067 0.15314865 0.5210203 -3.4947448 -3.7991302 -1.0781609 2.6849663 0.63857204 -1.109718 -1.8728426 1.1349832 -1.3904896 -2.2223876 -1.639123 -0.2391611 0.14587148 3.2447443 -2.493119 1.0763581 -1.756064 0.6856799 3.4371006 1.6589248 0.023201019 -2.2717054 -1.7053115 4.045402 -2.8932035 1.1438079 3.5404308 -1.2831184 0.13859239 0.52023643 0.124175444 -3.5107486 -2.1897273 4.71377 2.976772 -0.60659647 -1.3487443 2.5610037 2.5809922 -1.9338776 -0.5287405 -1.1518406 1.9924036 5.1329637 -3.7864895 -0.6783004 -0.650403 -2.8845763 0.88815254 4.304284 -1.3988129 -6.607919 1.2528815 -1.7068135 2.306956 3.0341861 0.05593691 -0.5232377 -3.9417882 -1.0251683 -0.5043076 -0.12520805 -1.3518078 3.3899808 -1.2910348 5.155453 1.3086935 -0.23077567 -3.211157 -0.6038527 0.8333044 3.34411 -1.0285802 1.4563862 -1.1289624 1.6747363 0.51221573 -2.1270306 2.0551107 2.0830772 -0.63088405 -4.8572683 -1.3098867 2.4859574 -1.0498405 -2.5841417 0.7524048 -0.9723 2.4109633 2.8326812 -0.39839587 0.29168296 0.49525875 -3.9414945 -0.21571797 2.5496123 -1.4085689 -1.0215166 -1.6612008 1.5456941 -3.9235373 1.8921986 0.8317901 -1.510001 -1.7638367 -0.6703903 -0.8314919 1.9532291 1.3434901 0.28752878 2.8106737 -0.386007 -0.7566119 2.0039244 -0.1136976 -0.72341067 1.3767471 -0.37680113 -1.8648086 0.6340097 -3.5065682 -2.4490623 -1.1279892 -2.8889635 -0.7276337 2.147329 -1.107232 -0.9857905 -2.530033 1.7633657 4.0979195 1.485096 -0.8709514 -2.0383928 0.36839458 -1.6988417 1.2038385 0.9512222 -2.1577017 0.4018708 -1.0946786 -1.5902078 0.3632121 1.0655308 -0.9113856 0.4411329 -0.7012892 -0.66443443 0.9170768 0.64524966 3.6307697 -0.070562065 1.1779906 -1.579356 -0.8499642 0.82414156 -2.1399374 -0.27377677 -2.3841743 -0.015131548 -2.4824383 -2.9281082 1.972154 -4.214377 -0.641932 0.07989222 0.5953986 0.21355885 2.3322392 0.8232409 -1.2745044 -0.4988164 5.5461383 3.6917808 -1.1804646 1.7948216 2.502226 0.8792094 -0.4624407 -2.7919385 -2.991749 -1.7945905 2.2679799 3.3636582 -2.3227122 1.9446894 -0.17083073 3.279782 1.0076537 0.7012944 0.33396074 2.4301755 -0.473424 0.3083448 -2.5907445 1.7880085 -2.7911816 1.3337455 0.7505073	Phloroglucinol is a benzenetriol with hydroxy groups at position 1, 3 and 5. It has a role as an algal metabolite.
129626651	3.2279856 3.120298 1.8737276 -3.9846587 1.6586984 -4.4531245 -1.7582412 5.1359477 -2.436761 2.9987805 3.0861492 -7.531036 -0.726957 -2.204052 -1.9300634 -5.264542 -1.2977009 2.884957 -8.442431 -0.3073931 -4.8850555 -5.00714 -2.6060824 -9.890208 -2.6211274 7.481298 0.89491016 7.0742087 -3.7859423 -5.985545 0.057849318 -4.5893316 -0.021307062 5.4956837 6.10065 2.6024697 -4.9385295 11.323621 -1.3367039 5.866402 -3.6178591 -5.1219587 1.2826741 -0.8487263 -7.925946 0.50864935 -2.0891445 2.486213 -0.27894828 5.984596 5.3787184 2.047444 5.3662667 5.372202 4.708497 -4.244915 1.6823392 -1.694555 -0.40749288 -1.7444564 0.33911312 -8.212621 0.33899552 8.744929 4.2670407 -0.9596125 0.29186308 -0.16324341 3.32982 -3.3488364 0.16833939 -0.49974602 -4.714521 3.4435449 -1.1973542 -1.105492 -2.049073 4.7664094 -0.12159173 0.7644063 -4.876229 -3.4130814 -0.6848964 4.882301 2.0146585 -0.07754668 3.4386022 2.917216 7.440957 -4.9116917 1.4833913 6.5020123 3.8206167 -1.1045227 -0.29125023 -0.9807325 2.3765392 0.0097535625 3.6165152 4.3202205 4.177688 2.2345357 -5.6477737 -0.3215966 -5.957426 4.8166595 1.8941107 -0.11964087 3.1851194 7.5250134 -3.4619484 5.107624 -5.674726 -1.7094761 2.8787248 -1.3918889 0.3265829 1.6742566 5.4921165 7.973115 9.640493 2.4835873 -6.565181 -1.3828695 2.7545223 -12.473417 6.925358 7.904077 0.5641889 5.1900387 8.862149 -5.537211 -4.583884 4.909861 7.3776197 -0.6886953 5.074156 2.7300854 11.351265 1.3688171 -5.3011518 0.46337694 0.12906322 5.4830427 9.819748 -10.544933 -4.26445 9.486484 -6.0827985 1.952263 2.5785792 0.7548867 -6.6445117 1.1255125 -4.052502 3.2944493 6.5738463 8.581476 12.114923 -1.1310773 -10.4024515 1.667876 -5.220179 -6.4012046 6.0840826 -0.9344871 6.815609 7.7143707 -4.595732 5.7118144 3.0736732 6.660235 0.1347962 0.6244298 -2.6961012 -0.4475047 9.923798 5.5342665 -7.0551667 -9.670021 0.91560876 2.0458055 -4.3510094 0.8783643 5.52323 2.5718577 -1.5472761 -0.2459524 4.3334217 6.9002175 2.5462847 10.053796 -2.742458 1.1597714 -1.8461733 2.3494878 0.043030083 5.4413877 4.030151 1.099651 -6.2781734 -1.5151345 2.8381295 5.2333307 1.106433 -6.3194947 0.28191075 0.40893155 -0.49114528 1.5772736 -3.1266463 -1.4857682 2.8460386 -7.9017653 0.69216675 -0.62585557 -5.9074864 -2.9862137 5.759419 -3.1206517 -2.0845528 3.1688814 -4.3982706 5.1376815 -13.677974 -0.06394984 -4.54481 -0.2872061 -4.5973673 5.3228045 -0.53947544 1.1386372 -3.7283049 -3.6122856 0.46567488 0.98343533 10.695629 -0.35021213 -3.7352653 -0.3534281 -0.2015903 -2.746115 1.0563682 -1.3598384 3.3478796 1.9914236 3.3029068 -1.6551659 -3.0182335 4.3675494 5.6460733 0.30343795 -2.7528174 2.592314 1.6085005 0.27900055 5.312087 -7.3544583 -6.8052306 -5.2275176 0.94445634 -5.652265 0.07677795 -2.5634637 3.60818 -0.014944255 0.55061775 -5.1897426 7.0551505 -2.2894568 -4.5511136 -1.822254 3.6129072 2.2725363 2.3733969 8.297617 -1.4666462 -4.173206 4.391737 -2.8010232 -3.7470021 -1.7385832 -1.9428258 -2.7639923 7.1723166 0.8329523 0.26564568 -1.889729 7.074026 3.7678876 8.098186 1.9683561 6.722349 0.11650915 3.2180793 -7.1229987 3.9611282 -0.48636508 3.937794 5.6382613	(9S,10R)-epoxyoctadecanoate is a 9,10-epoxyoctadecanoate that is the conjugate base of (9S,10R)-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9S,10R)-epoxyoctadecanoic acid. It is an enantiomer of a (9R,10S)-9,10-epoxyoctadecanoate.
70697889	3.3320546 6.473361 -5.338991 -1.6157664 -5.9338517 -6.89889 -9.421322 0.36928624 4.871053 10.097653 9.732458 -8.40052 -2.1814399 16.72992 5.846766 -2.906658 14.969095 -1.7673723 -15.119312 4.5436068 -2.6798737 -17.253551 -9.2092905 2.0247757 -7.395555 -0.33464357 -1.7891678 15.96573 -0.112563424 -9.394446 0.89170057 -1.8830761 -1.2403549 8.0174 9.992074 2.822551 -1.623383 6.201981 -4.1395307 -2.6251686 -3.9306302 7.0638556 15.424538 -8.024527 -3.5621371 -6.161883 1.7583119 -1.1728709 -1.1846604 6.2556777 9.914146 -7.1940413 8.5781555 2.9030468 2.1043696 8.44083 -3.441073 2.246595 -3.195946 -1.4722812 10.046072 -5.943994 -6.330724 11.001991 -5.700868 -2.2812748 6.529654 7.8041916 1.3438324 -1.9800651 -5.9557824 1.8824508 -9.381209 -0.6406211 5.3427835 -5.2603984 -3.7761939 13.6042795 6.496172 9.15625 -2.3482797 -3.3112228 1.336756 10.144395 2.0077524 -6.407482 3.808729 -6.7545114 13.514595 -6.257881 2.2729511 -1.0414455 -2.2299871 0.5537867 -3.454124 6.214269 2.617701 5.387424 -7.859521 -6.38178 -2.2004583 -13.395255 -9.412338 -0.78224295 9.245727 5.774974 -3.972362 -14.026446 -3.5234468 8.867971 -10.658908 2.1671324 -0.11382736 -2.6570208 9.649438 -3.786894 0.84712356 -3.0135043 7.009114 9.455954 4.0441623 1.218893 -4.765509 -3.4700837 11.996075 -15.576541 12.80698 4.1515093 -2.6424687 10.706666 5.1713862 2.0515397 -9.111951 2.2646976 13.633912 7.476568 4.5317526 4.3640103 9.129555 13.088973 -4.498026 -2.1260822 -2.063781 5.538351 5.522309 -7.1403604 -7.9975047 3.756462 -6.526964 -3.724727 -1.1862428 -5.14908 -13.627972 1.966316 2.9580078 -2.501647 6.9976816 3.9521277 6.919347 -7.1643815 -5.2334356 4.916888 -5.3259907 -5.7872767 -7.3244433 -0.21993898 12.741521 4.769125 -13.882045 -6.968521 2.8575106 8.97196 2.645579 1.9120035 -1.880511 -5.5896473 -0.57125676 7.8038063 -2.1229248 4.4923396 -2.0932539 5.718874 -12.618005 -4.165008 3.4947796 -1.4345647 -13.181265 6.565558 3.2228606 1.9806837 9.64327 4.2517605 3.5304651 -4.402406 4.225611 -1.1072264 11.832585 -0.68598205 0.37159282 3.6688476 -0.04099667 -5.5031366 3.2339861 11.072688 1.8216896 6.532817 8.006072 -2.932345 6.7034717 6.443532 0.47521347 3.530553 -3.1827083 -9.272469 4.3032665 1.856357 -1.1783947 -1.6654768 -0.83136314 1.6805997 6.085413 -9.557681 -6.4423423 -0.56892407 -1.8710483 -9.586699 1.2379589 1.4576807 3.7710776 2.6749718 1.9999475 5.611681 6.0646114 -7.397636 1.0644845 3.9407852 5.2413716 -2.0471718 -2.7264793 -12.598639 -6.2282934 0.23722689 -8.620767 3.1636713 -7.113969 -5.913692 1.7580793 5.840722 -6.471943 -8.187129 4.156805 4.315964 -5.0817585 -0.84484375 -0.8604552 7.5080247 6.741078 -3.0318148 2.9505951 -2.1433256 -7.6816454 -1.3468225 -7.830541 2.6216931 -7.8026953 -5.593113 0.9844165 -0.43732724 3.3843837 -1.8377135 2.8503783 -3.1311855 -2.9042857 13.815398 8.68872 -3.1022964 0.10848376 5.354837 -0.5131898 -7.0947614 -15.377932 -5.1793556 -0.5687852 5.945408 2.6788776 -6.1958313 -10.340073 2.0630672 10.88045 4.038863 4.922494 0.6081427 17.247543 4.0676622 -3.5674744 -14.020237 7.035672 -3.8845968 -0.6278696 10.120984	Azadiradionolide is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by a oxo groups at positions 3 and 16, an acetoxy group at position 7 and a 2-oxo-2,5-dihydrofuran-3-yl group at position 17. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a limonoid, a tetracyclic triterpenoid and a butenolide.
10353049	-0.86689436 2.9773324 -1.8908677 -3.4814408 1.6284368 -5.959574 -2.6816204 3.520193 -1.6608031 1.5960635 2.9752655 -4.9114075 1.0091381 1.2853146 2.3238523 -1.8263707 2.4027832 -0.051866654 -7.2804136 3.4654207 -3.1698124 -4.3439693 -0.6783117 -5.813321 0.74801904 0.37219346 1.5334282 3.7382054 -2.2527375 -4.3280516 -0.80373013 -1.5090127 2.351687 4.6374087 0.4875013 4.318646 0.9183283 3.9508739 1.0049279 2.398005 -3.172302 1.5091966 0.3836353 -2.005747 -3.3439755 -0.3398454 3.3546202 -1.2811726 -0.68566406 4.1777816 4.16915 1.0819442 1.8869458 3.2726076 -0.054728463 -0.3352715 -1.1951088 -2.1806018 -1.691556 -2.0536017 0.0680604 -1.6138048 1.6105244 1.3084621 -2.4340305 0.84924823 1.7338809 1.5546789 -0.98015326 2.846152 2.5035605 1.5173657 -3.090947 0.8176442 -2.052117 -1.4889007 -3.8102486 2.5703084 4.2980366 4.737888 -0.76721334 -4.547991 -1.0127151 2.0339758 1.070112 -2.2531874 -1.5463936 0.75929546 4.221285 -1.255163 -1.2107216 -2.253887 -0.31894058 2.5253377 0.6244207 0.16433336 1.828006 -2.167607 -4.0554104 -0.26196408 0.43320763 -1.6364772 -4.455894 -1.887171 2.2091486 -0.1786235 -1.0620492 -2.3359747 1.105996 0.8518153 -3.4794717 -1.8277187 -2.7464406 -0.3185738 3.9812913 -2.029256 2.4029088 1.1995401 0.08635411 4.6518974 2.1307979 -1.6080158 -3.7107987 -1.3207649 3.507726 -3.2221172 4.5627093 4.3275104 -1.6400254 1.8265013 3.884658 0.95626175 -4.5619264 2.0302336 4.939087 1.3198229 -1.6248218 -2.00718 5.417079 3.1845913 -0.5146249 -2.0624185 -0.16289072 3.0449562 6.3073378 -5.64451 -1.772284 2.681074 -4.594174 1.0218825 5.321245 -2.359948 -6.145733 1.1521977 -1.6766863 1.1536622 5.1572604 1.3060724 1.6229239 -4.2171054 -3.6619 -1.2214628 -2.0817606 -2.0666804 3.853349 -4.1559243 8.124344 3.1371653 -3.1911032 -2.116399 -0.93987495 -0.3438108 4.95406 -0.12538913 2.1453989 -0.8999602 4.6134987 2.303784 -3.0352073 -1.0453044 4.598557 -2.2727234 -4.439699 -0.6222682 3.7035954 1.1979738 -3.831114 0.6337486 0.74874336 2.0095482 5.3117495 0.30732614 0.58039963 -0.7344898 -4.8052135 0.14055648 3.0418057 0.40226072 0.27282763 -2.1296647 -2.403339 -4.8516784 1.054195 2.968403 -1.4065808 -0.5459845 1.7994374 -0.31871703 4.501538 2.510185 -0.6091093 4.3277707 0.7770443 -0.34248167 4.1461086 0.713845 -3.421685 0.9331354 0.7176721 -1.8260715 0.79701513 -2.1948154 -5.0498705 1.2314728 -4.957424 0.123322755 2.1950853 0.2045028 -1.2419908 -1.6123184 1.0055838 4.8353004 -2.2442923 -1.6041455 -1.1256287 1.9227476 0.6496364 0.043443143 0.5632876 -0.70924526 1.8729758 -1.5147685 -2.2471538 1.3524326 0.17744088 -3.585295 1.7355702 -0.34218198 -2.2347398 1.8298687 4.356465 3.1790302 0.7531707 1.2653378 -3.076369 0.20528367 3.174509 -3.5472336 1.0086867 -3.9061923 0.7880521 -4.153699 -2.5722258 1.5796763 -2.8367753 -0.521525 0.9674918 1.859194 1.6719853 1.3172666 0.36198112 0.79881424 2.4860952 5.4523406 5.163177 -2.9999392 0.84637594 1.5957578 -0.5194025 0.036982954 -4.4260597 -2.81696 -0.0904078 2.5024395 3.2024186 -2.969494 2.320945 -0.00670884 2.9025042 -1.8087091 4.4053855 -1.7508619 4.0817046 -1.5760095 0.07850817 -4.81343 2.1817052 -0.2788034 2.300491 2.7945619	5-aminosalicyluric acid is an N-acylglycine in which the acyl group is specified as 5-amino-2-hydroxybenzoyl. It has a role as a metabolite. It derives from a salicyluric acid.
656593	4.385312 9.979955 0.26581463 -6.895555 0.5682495 -7.6710753 -10.811365 2.9818861 -5.9711514 5.775885 7.700695 -6.7167335 0.61090106 7.148466 1.1273786 -0.2906821 3.9242678 1.0959876 -10.256223 7.666785 -7.6476045 -1.9501035 -4.08493 -9.8238735 -4.2537355 -0.6031125 -0.73606175 13.962978 -4.1678534 -5.8592825 0.3562733 -2.209239 -1.3173977 4.624998 5.6132994 2.0589232 0.34554198 8.106372 -2.0493014 -0.100142375 -7.1523843 3.2257543 6.425833 -1.7218039 -4.5639496 -6.390044 7.066194 -2.8587813 -1.2947932 6.1428366 9.681867 -1.7406895 4.986903 -0.6004286 0.6192764 -2.900295 -1.4665649 -1.8021448 -6.102802 0.10433224 -0.5013181 -4.5662265 -1.4468173 11.567436 0.39043856 3.822082 -1.6466767 -3.375198 2.218347 1.8730404 -4.189078 4.9748063 -3.907936 3.5694356 -1.9243324 -2.2337775 -7.3591924 11.800624 4.2940187 7.253453 -2.2098756 -2.674278 2.2621346 3.993014 -1.2701297 -6.176065 5.9937267 -1.7740883 17.737766 -4.468276 0.2011932 -5.723262 -1.9144771 2.8231916 -1.2661593 2.3291616 0.20421964 -1.9508963 -4.277973 -0.37435997 0.22439553 -3.6190255 -8.64136 -3.1165094 2.1033924 4.357497 -3.0106485 -8.598185 -2.4460797 9.375621 -5.435865 -3.5589974 -3.098774 -1.499822 7.814291 -5.206519 1.7537476 4.14144 4.1580257 5.37788 3.3288794 0.6720886 -8.11196 -2.8874383 10.155872 -14.218551 11.268423 9.211111 0.40520948 4.1610837 9.319467 -0.3304318 -10.988422 7.700418 7.8293834 3.8808804 0.51708364 -1.9292732 4.2316656 4.036991 -5.901671 2.0119634 0.4294726 3.4663777 13.1913595 -9.829756 -2.6687665 8.352936 -7.9063582 4.9368773 7.928619 -3.8354614 -10.993752 0.6776913 -0.4573025 0.85328764 6.209916 5.45865 8.124323 -6.75956 -9.503269 -1.8132926 -8.666145 -5.0253487 0.55714595 -4.128659 16.38758 7.0620155 -7.4376526 -0.7333442 1.9264432 1.7072079 5.8863955 1.9166679 1.1947881 -3.6756487 7.7220483 5.7640862 -9.816575 -2.8072782 5.8089366 4.034548 -7.0124907 -0.46835086 5.664055 1.2322533 -5.0751643 1.3424299 -0.105735056 3.5661576 9.611533 4.365148 0.121792406 -3.7821555 -3.743095 -1.8263769 4.3943677 3.4076807 0.6263152 3.9444106 0.7048081 -8.42867 4.9818735 7.378471 5.3403788 1.6012299 0.60005873 -0.5252123 4.6506367 8.739516 -2.2102175 1.5202109 -0.08807781 -1.4991412 2.5821652 5.418499 -4.643782 -0.25896445 1.4485023 -3.573139 4.0277386 -7.7721996 -7.9463954 -1.540822 -12.033564 -2.4748983 2.2357733 -0.7695038 -0.940203 1.8615227 4.3833504 7.97754 3.0836267 -3.6967545 -0.57841635 4.315872 3.2038715 2.137723 -2.5611103 -1.5022216 -1.1455685 -6.0488925 -0.68581885 -0.4784529 -1.5027064 -2.8550186 3.059913 0.49025765 -6.788635 0.9851762 2.069426 7.3394494 4.3185334 -3.209845 -2.8974323 2.2683222 5.6354904 -9.298685 -0.89003205 -4.2032833 -2.982143 -1.3856125 -5.030514 -1.2746804 -4.3625646 -3.4968534 -4.34446 -1.7193068 4.883213 3.474213 -0.14223339 -4.037269 1.3248278 6.772791 15.005381 -3.5262856 0.11210582 -2.3779538 0.44770926 -3.7928343 -9.498801 -10.753971 -7.1605873 5.5617547 5.2566032 -4.3888574 3.0861182 -4.8286104 6.806063 0.42454144 3.9704018 0.9699803 13.309104 -3.3074524 3.6813436 -12.151902 0.4991624 -0.48008424 1.0978336 8.01737	Butropium is a carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (3-endo)-8-(4-butoxybenzyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as an antispasmodic drug. It has a role as a muscarinic antagonist and an antispasmodic drug. It is an aromatic ether, a carboxylic ester, a quaternary ammonium ion and a bridged compound.
5283548	2.0518517 8.113597 -5.693716 -21.333244 -9.698347 -7.0688367 -7.9585004 12.159007 -9.366325 19.690958 16.881104 -12.827354 16.268362 8.150122 9.017808 -17.289057 11.44211 2.787302 -30.441042 -14.220494 1.5646884 -13.18069 -11.181303 -22.767899 -10.531423 -2.2859406 7.0633907 39.3503 -12.675863 -15.791584 -4.3867145 -0.1306893 6.9242887 5.31572 23.923105 11.841794 -0.8706271 12.901352 0.76636666 -0.122137986 13.425862 -8.727845 -0.7451247 -18.220373 -21.457972 9.091894 0.43734807 4.4835567 -3.6490653 11.5223675 18.000038 -8.831449 20.88643 22.011982 14.025653 -8.289096 -8.072552 -7.233739 -3.401992 -17.290743 12.631905 -16.40935 3.337203 28.245314 -10.309745 9.764244 6.390733 -9.180076 20.840168 -0.23653194 12.03945 10.8019495 -28.14843 6.4585633 -7.662967 2.837576 -15.911238 6.939625 10.100514 -11.898677 -15.026931 0.46718743 -7.2892084 10.485318 3.8351126 0.4101308 4.653387 -5.6888113 17.295177 -6.381679 -3.5235145 9.09664 24.050457 2.889743 -0.64118576 -1.1251811 15.30725 -0.030824758 10.246593 -3.5449193 8.816294 -0.60122275 -18.693693 -11.058721 -12.628583 11.02066 -1.6441832 -4.3504996 15.200944 12.223582 -9.577002 6.3079863 -27.373558 -4.0531864 -7.61625 -10.166642 -11.667754 8.315763 13.941946 29.675043 22.997828 4.069802 19.49116 10.666334 4.353789 -37.260017 21.87893 22.929266 -4.693495 22.061293 15.373101 -5.378388 -22.730564 15.118397 23.417702 -6.4118013 -1.350968 8.353136 45.24698 22.243013 -17.343971 1.1076161 -3.2916527 17.58777 15.214342 -57.228798 -7.274531 9.561271 -35.16328 5.9116764 -12.897948 -1.3301036 -37.952156 16.242851 9.4965 -4.1578045 15.851713 30.785957 40.518806 -16.06026 -36.034042 9.877415 -7.6225905 -22.578548 7.78528 -2.649365 5.0327096 25.082954 -17.76747 6.509381 10.940208 25.482342 -2.709902 9.43752 -15.0739355 -8.571174 29.967587 21.342701 -13.92488 -14.865668 0.46106067 0.65476936 -18.846272 -2.2284954 22.847538 8.237286 -10.997591 1.1045637 0.9797212 5.7698097 1.6157979 32.67735 11.236769 -10.563288 3.1889377 5.2215433 18.09965 2.1494107 4.6733947 11.421872 -3.9678328 1.2035942 13.497841 12.888846 -2.6236534 -6.190702 6.696624 -9.477469 7.719161 2.6281786 -15.730816 9.857747 1.2869577 -23.678183 11.275315 -6.5583916 6.7733274 -2.0981095 22.146208 -5.316236 -1.8393482 23.47016 -17.853535 12.072396 -31.835592 14.837577 -10.16989 7.2047815 -1.7265946 6.925321 3.3106358 6.201566 -12.095075 -14.777645 8.126246 3.669883 10.774403 -14.390818 -11.471717 -20.440615 -4.3684406 10.27118 0.55353 -9.720491 -4.644898 9.385992 -1.2411335 -0.7897311 -8.509997 21.925114 8.1957035 -2.5811303 1.2947505 3.3495052 4.6350794 -7.6505094 13.702822 -16.566 -8.46614 -7.007184 -4.876192 -26.847744 -11.237537 0.6596458 2.546934 17.153067 11.362118 7.6018934 11.342368 -7.6225595 -12.6138115 -5.866954 11.662294 6.7439933 1.1505468 20.250908 -2.4243264 0.84297407 11.158894 -0.48641858 -25.332605 23.813047 -16.887392 -5.470272 16.15872 -4.2969646 -2.798108 -4.973726 26.544703 19.207977 20.948824 8.104117 13.225909 6.8106985 -1.0578163 -14.70268 5.202544 12.159617 7.7673078 6.0413156	Ditrans,polycis-undecaprenyl phosphate is an undecaprenyl phosphate having two (E)- and eight (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-undecaprenyl phosphate(2-).
12358430	-3.2165053 5.564475 0.31673867 -2.7421722 1.4705865 -17.226185 -4.293465 3.27784 4.8814344 2.10871 6.587434 -11.023323 -4.507802 14.99272 9.271324 -1.5010167 7.5835996 -3.6845703 -21.757767 9.683792 -6.3174973 -12.209548 -4.360534 -8.376677 -1.134765 0.082429245 -0.46281132 9.022975 -2.0282133 -4.0839415 0.06155765 -1.0269771 6.0962305 6.305037 8.045388 3.8259304 -1.3164123 5.6607404 2.5404081 -2.1435318 -5.886979 2.7459044 -1.5223887 -6.2006283 1.4005105 -1.2361256 7.8262067 -0.73662657 1.8623548 15.936198 8.494687 -0.57374525 5.882764 4.3461814 3.7108111 2.309247 -7.75032 -1.2768792 -4.315481 -1.7616036 -1.9803146 -5.177343 -1.5592204 2.2646823 -3.0194108 -0.5439784 1.81006 3.5667999 -3.134047 1.3377203 3.885275 0.7979395 -3.568132 3.2651052 -2.3250914 -7.519523 -12.697346 15.775755 7.2259445 7.659994 -1.5575536 -7.990108 -1.6943028 0.4785462 2.660236 -1.1994244 3.985718 -1.3217721 12.377036 -6.119768 -1.3337023 -8.401599 -1.2835752 0.42143387 1.8450456 -1.9521645 4.7870936 1.9111094 -5.9592047 -0.5433787 2.7629814 -7.560772 -12.85198 -2.2393837 10.05425 3.9320443 -0.20681356 -2.7526145 3.813469 -0.57968974 -7.8628583 0.96342504 -0.29710612 -1.7228657 13.925229 -9.001058 -0.50381815 -0.23446836 7.4074855 11.178535 8.188041 1.8268577 -10.830412 -4.7405505 10.309232 -13.944496 10.022081 9.084529 -10.2309065 4.727991 2.673424 3.3892589 -11.855834 6.0727935 19.372202 7.772267 0.6572802 -6.092573 9.060564 12.99765 -6.4629154 -2.0956616 0.061335884 7.7347116 20.254261 -8.654366 -4.316481 6.850019 -11.192212 1.2111298 13.540212 -2.3707836 -17.853964 3.890218 -5.2633414 5.493428 13.018727 4.683226 7.4205832 -10.480953 -8.966331 0.82995397 -4.9448514 -4.5101385 12.301275 -3.5921621 22.935102 6.9792943 -5.0398045 -4.6420727 3.3559978 6.722355 10.349106 -4.1934333 0.5501993 -0.39683563 9.293539 4.3201995 -5.359955 3.3673081 0.013447002 -1.2883178 -13.236717 -3.332098 4.242131 -3.5336943 -3.9809337 -0.42872643 0.0039643496 0.6288804 9.268313 0.62665147 1.1722293 3.656766 -7.4789314 2.185451 4.5432043 -1.0954738 -2.032949 -2.125891 2.061244 -9.810885 4.4554114 7.7881513 1.368893 -1.2012355 -3.0191424 -2.0734007 4.698649 5.2620196 -1.2786819 5.394445 -3.1895592 -1.1843319 2.085296 4.944095 -2.1757295 4.6960297 0.16477656 -7.558895 0.07107552 -9.686829 -5.8748713 0.887787 -7.1844645 -5.642665 4.4391074 -2.2442474 4.37299 -4.001 3.9992747 10.066676 4.4507256 -0.984978 -6.2736406 -1.0472622 2.476716 1.2024999 -5.642738 -5.184938 -1.0687295 -7.467929 -5.757356 -0.39621168 5.995989 -0.89317495 4.2055936 -3.5200763 -4.133007 1.1965477 2.2539818 7.7681255 0.2782023 2.6081288 -0.7264448 2.9057682 3.34901 -12.212703 -1.5111444 -5.6814284 -4.017317 -7.4973617 -3.967179 5.296091 -7.524723 -2.4396882 2.4178696 1.8862741 4.287031 5.02986 4.9943013 -2.0632946 -0.82925534 11.673502 16.343418 5.232359 4.44127 2.1008887 4.8648405 0.99468285 -7.8300433 -9.0870285 -4.479196 6.3303375 9.020576 -8.724954 1.0983627 -1.8545785 12.824385 4.148906 1.9314997 -1.3114411 14.49689 -2.3525646 4.194488 -10.1772 2.3011358 -4.1270957 5.508195 5.2520933	Kaempferol 3-O-beta-D-allopyranoside is a glycosyloxyflavone that is kaempferol attached to a beta-D-allopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a metabolite. It is a monosaccharide derivative, a trihydroxyflavone and a glycosyloxyflavone. It derives from a beta-D-allose and a kaempferol.
23657882	5.830551 7.2865725 -0.3687918 -5.0308213 -3.4207704 -13.706476 -4.688096 2.0493064 3.5328526 10.534738 7.934545 -10.739425 -4.7893405 10.767173 3.1797662 0.46023104 9.160304 -4.372341 -17.523096 8.816293 -11.348684 -12.043584 -9.54734 -5.3228946 -10.817997 3.837464 3.2027404 17.54423 -3.363636 -7.6555176 0.7283053 1.1547273 -3.3962867 10.68321 15.41941 1.8970499 -5.4997826 9.67475 -7.4868817 -0.8469796 -8.332912 -0.5163397 9.876069 0.045330465 -6.4069486 -2.6132717 3.6642084 1.4988492 -2.532884 13.321185 6.6806445 -2.9989207 10.259826 -0.7774846 5.8092933 5.0775504 -1.760226 9.084479 -2.7314312 -3.5942776 7.5433407 -10.640946 -0.65647244 14.388865 -6.7989473 -2.7869508 4.8902297 5.4706464 3.3087819 -6.2206197 -4.7700562 3.6816936 -8.395043 2.3230908 2.162908 -7.4820375 -8.633656 13.283733 5.045782 6.924733 -5.120396 -3.155859 -2.3801572 10.845269 2.9765954 -9.072976 7.367741 -1.4167352 17.49942 -5.402565 5.4038057 -1.8632313 -3.9502234 1.7001865 -2.795462 5.510774 3.1994805 0.6060784 -3.7731571 -1.3647377 1.9806473 -4.6442485 -13.048094 0.65902567 7.0496845 5.683339 -10.546851 -5.4448857 -5.12704 10.507866 -15.017599 2.5148768 6.99909 -2.0869539 10.265651 -8.063254 -2.0822213 3.799086 8.199238 12.568357 9.040604 4.637738 -10.34806 -4.305987 8.98643 -15.660587 15.248504 7.7060676 -8.598903 9.614448 6.475872 1.696304 -11.171569 7.3148723 12.399569 0.7849423 9.034928 2.8979044 13.256525 8.600707 -10.917065 1.4953963 2.4833367 4.511274 10.084389 -6.6126366 -10.269657 11.670911 -8.362724 1.1973698 1.6879936 -2.601198 -7.4680543 1.1269587 3.8971312 -0.718342 11.927703 8.005444 13.033332 -3.075518 -12.818231 0.57040393 -10.527954 -4.3123817 -10.193936 -2.8186843 16.29642 4.764638 -10.72614 -2.4774547 2.823743 8.806686 3.1240382 1.691735 -5.0871425 -2.5715559 8.725199 15.726732 -5.719292 -1.9932674 -4.548533 8.781543 -9.253312 2.261136 6.7664905 2.7980075 1.9378653 -3.1542397 6.310645 6.200457 9.999496 12.197353 4.801625 -4.93199 2.7448916 3.6976361 7.9555573 3.711301 3.1916249 4.739457 2.666027 -0.36637267 10.066992 11.056882 7.9535174 4.1826773 2.0342555 -0.91397697 2.917996 9.0826025 -0.027387984 -2.5231714 -9.033867 -7.025001 -0.7535318 5.470737 1.1018786 -3.6887548 0.92372096 -4.043737 0.5797606 -6.972718 -5.7680197 4.6304545 -3.9679396 -10.7025585 -9.002616 4.3561606 0.25312862 9.090632 2.8677003 1.8259428 2.5698845 1.6698364 1.3737552 2.6094134 10.732942 1.5292109 -6.2791004 -9.658434 -7.324102 -2.5941243 -2.950459 1.843747 -1.8886932 1.8339742 -0.5042261 0.7819758 -3.8690915 -5.818807 4.892266 2.7585137 -3.4571989 4.2942357 1.053617 7.082226 6.091164 -9.130592 -2.8858433 4.879746 -5.7064686 -0.91778094 -1.234093 1.1787443 -1.6579694 -5.5948315 3.5989883 -2.2656353 7.585129 -1.2291275 -2.3481188 -3.6169953 -4.195203 5.473904 15.694599 5.291111 -1.1522963 -6.634568 2.176865 -6.684357 -8.065645 -4.8115044 1.6313095 2.0176194 7.254636 -11.641304 -10.792844 -3.7080493 14.585482 5.4894185 5.85314 -5.3523464 19.587452 -2.1580298 -3.9791343 -17.017815 0.99834275 -3.2991176 6.685468 6.9075046	5beta-cyprinol sulfate is a steroid sulfate that is the sulfuric ester derivative of 5beta-cyprinol. It is a steroid sulfate, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 26-hydroxy steroid. It derives from a 5beta-cyprinol.
86583352	8.711887 57.845814 17.621006 -30.335442 13.083572 -87.969536 -1.963296 33.209293 14.889384 26.284513 26.134842 -49.366566 -25.128132 5.192587 3.0928712 -21.24281 13.670392 1.2452023 -115.49221 44.396103 -51.336845 -68.486946 -38.85795 -66.93272 -41.264088 35.237114 10.767672 59.968113 -23.839682 -42.452217 12.8373165 -28.986336 -1.2133969 53.589653 81.852516 23.798967 -30.322605 92.43717 -9.247975 25.226706 -49.035023 -12.01552 -10.694386 -16.463606 -62.929806 -4.952765 -10.820725 33.51137 -9.494885 84.92413 59.63279 3.9317296 51.290295 29.786736 65.60449 -29.06316 2.0194075 24.013727 -20.010841 -28.708572 8.6609 -68.27803 23.30374 82.84792 2.4800558 4.0546303 19.177801 2.7180128 22.072584 -19.445597 -0.55931246 15.07402 -65.50094 43.636196 -8.62038 -9.392068 -62.303276 62.82465 6.5016994 23.142538 -62.78779 -32.131054 -13.255996 35.14302 25.438168 -17.258852 48.965668 27.21387 85.00249 -33.384216 4.2267404 20.812244 19.184704 8.519769 -11.516928 -9.263652 41.67253 -5.018349 27.962849 16.976353 60.01518 23.533833 -65.01982 -13.902991 -11.623819 24.887463 1.538834 6.4348326 17.823034 65.73807 -50.448654 28.098465 -28.200014 -5.3704815 56.268295 -26.713858 -23.442024 29.478033 58.817093 54.85611 71.230034 27.538034 -81.47242 -12.782147 36.4949 -114.65066 88.26752 77.74268 -30.321346 55.690437 53.510662 -9.297409 -64.60267 76.69832 102.202095 -2.9426703 35.97578 6.205139 110.6676 42.381435 -47.151073 -0.6319045 3.9002514 39.924984 115.39486 -93.470985 -36.613266 103.16139 -72.85683 16.849154 43.705112 19.108479 -66.56073 19.93712 -21.693686 39.78936 92.84355 85.8853 119.06064 -20.61866 -94.5746 7.248219 -65.71118 -30.339405 45.108765 -13.440841 119.60959 54.340137 -60.32647 26.997309 45.2417 74.91675 25.31863 -6.804985 -24.061932 -4.7237644 110.58111 65.8004 -55.406235 -60.462395 -24.502031 6.66085 -53.285767 8.244844 42.021725 13.9542675 1.6436986 -17.289919 38.725056 32.107742 37.46839 78.25436 3.3104246 12.310176 -2.3716996 28.636503 20.649563 28.363071 17.709429 10.706107 -37.297268 -14.182841 41.209408 62.178818 33.81797 -25.820763 -1.0739822 2.1338067 6.0131197 41.23715 -3.504828 -14.112224 -4.385149 -41.126896 -16.242914 24.07602 -39.02796 -5.588462 59.488667 -26.466278 -24.783401 19.316135 -23.87767 55.070595 -93.46279 -25.476532 -53.367527 19.76191 -17.059017 43.17624 4.4941416 25.931982 -19.22502 -21.097322 3.4714284 5.9733953 85.97909 -2.8177733 -62.86119 -20.851006 -6.000405 -9.462823 15.208374 -20.347145 53.02629 9.683148 6.905654 -33.98588 -23.508049 18.48062 41.60751 8.73938 -19.56999 23.855425 20.473675 15.733389 24.603252 -80.703514 -40.476788 0.5508605 -12.507101 -44.02029 8.446096 -25.78134 43.744083 -15.801554 24.29009 -10.266726 59.642807 -26.92298 -14.082147 -5.805545 12.777886 -2.6251833 63.188282 86.080025 -28.476421 -55.360237 44.358337 4.677751 -12.64769 -18.653646 -11.978821 -4.944874 65.19079 -18.515617 -6.798544 -20.130915 55.131664 15.706447 51.69748 -20.485746 80.96526 -17.713997 24.74779 -86.932045 2.2025533 -10.29644 42.7069 42.138287	Beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A) is a lipid A derivative that consists of a branched pentasaccharide phosphate made up from a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the galE mutant of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As and a dodecanoate ester.
73777241	-1.874459 5.111085 -5.649648 -3.741229 -4.4848228 -3.832274 -10.014209 -0.1717351 -5.7296944 6.8792963 12.033665 -10.797017 0.1504567 17.150778 -1.6073551 -2.180241 11.140814 -6.505403 -17.588324 9.800358 -16.595411 -2.5143664 3.069085 -8.993671 -9.114077 -2.230665 2.6603637 12.7919235 1.9402645 -7.081199 -2.0891476 2.7140121 2.6541264 14.124868 3.262739 6.3436923 12.655194 2.8629215 -3.335593 0.49223036 -3.8508027 -0.665225 -0.599227 -8.714254 -10.216707 -4.073983 11.376319 -7.8486733 3.3290591 2.5181184 10.518367 4.4949617 7.3017483 1.944197 0.85076 5.5291133 3.31664 -10.233895 -7.4469295 -5.888229 3.5417817 -4.7812066 3.5883121 7.3905973 -4.013481 2.9725695 6.1118846 3.3598633 3.7773743 3.1796315 -3.6682897 7.6031094 -8.15956 -0.6684299 -6.4851794 -3.6227095 -4.013971 5.9037666 15.440776 5.663686 5.921618 -0.9154175 -1.176471 4.243303 5.9285455 -6.6103883 4.061244 1.4898138 17.031416 -2.6024184 -12.013136 -10.927983 3.7374446 0.6218852 -1.5939368 8.483743 7.1218667 1.8653436 -5.057408 5.540125 4.3961926 -6.92508 -0.7339224 -1.8541719 -4.949823 4.652657 -0.6216146 3.446056 -0.77894086 8.216937 -8.066155 -3.367759 -7.233305 -6.749639 -3.525937 -4.6685276 -3.3615434 6.4558325 1.0542684 6.187514 7.231896 -5.5176077 -5.433467 -1.4704132 0.92407304 -11.901075 16.283564 12.171784 0.7885402 9.227007 14.452643 -5.6865706 -21.433355 9.380489 10.8291025 5.6597953 -0.3045809 -2.920305 8.7074 5.594008 -6.120575 2.644126 -0.7960031 10.200535 13.762555 -21.342327 -7.2298245 7.969577 -10.021108 2.8229392 1.2508066 -12.295244 -13.767904 10.778799 -3.4015138 -7.883823 5.444824 8.982483 2.9463582 -7.9233227 -2.2276702 -0.3363082 -7.156914 -4.2303386 -3.293316 -7.085064 17.114565 6.0389123 -6.2869287 -2.9857109 -2.7210436 4.2338953 12.5491495 3.7166505 8.282964 -12.056474 13.681458 6.903518 -7.6163816 -0.8252066 15.516988 2.6280177 -3.0824904 -2.0297546 10.488325 0.55081874 -14.776252 9.875556 3.6336854 7.3462024 16.317606 7.0142374 0.9774753 -13.0862255 1.9463937 -5.294414 2.7752895 -3.5024455 -1.9693632 7.394608 4.37698 -2.0726585 1.4646919 4.290882 -3.4634573 4.2622275 -1.3968709 -5.4281616 9.668686 5.752526 -1.9346045 6.621881 2.8346224 8.58089 8.971554 7.310013 -5.4067574 10.338245 -6.610173 -0.20645621 5.2914906 -10.481786 -10.534741 -6.419998 -13.62831 -1.761126 4.7995033 -0.8699119 2.3021653 -0.82749224 10.596597 21.220839 0.17638847 -7.9492903 4.3285317 5.695425 -3.9892936 4.3425083 2.826326 -2.5089476 0.2568776 0.11503774 -2.5031343 6.9496307 -0.5547102 -0.8402989 7.9432454 5.242414 -13.075191 -1.5641512 3.7605174 11.643322 14.00633 0.58188236 -12.301588 0.79345316 4.4573717 -5.6800914 2.990274 -5.370922 -1.647605 0.71334815 -7.246722 3.1043534 -6.36756 -0.2864283 2.2629104 -0.21159345 2.7778459 3.2090082 4.194107 -4.9580345 6.7106767 7.9831495 20.396233 -11.058924 3.0415456 6.1298122 -1.3208206 -6.1221876 -16.826761 0.60497427 -14.101056 10.855314 7.964701 -1.2218295 -1.5728124 -7.0732803 0.9236047 4.2029085 10.234396 5.4718795 12.289783 -10.955619 1.651931 -15.555253 -1.0073752 14.378929 2.9801655 5.395082	Pyflubumide is a dicarboximide resulting from the formal condensation of the amino group of 4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3-isobutylaniline with isobutyric acid and with 1,3,5-trimethylpyrazole-4-carboxylic acid. Developed by Nihon Nohyaku Co. Ltd. (Japan), it is a pro-acaricide, with its metabolite (the -NH form lacking the isubutanoyl group) exhibiting high activity on mitochondrial complex II. It has been reported to be very effective in controlling spider mites (Tetranychus, Oligonychus, and Panonychus species) during all life stages. It is a member of pyrazoles, a dicarboximide, an organofluorine acaricide and an ether.
132282493	3.086228 4.0603724 2.4003336 -7.41239 1.4248742 -8.96929 -2.059046 5.984678 -1.0974587 4.5481877 3.7461133 -7.73089 -2.6916025 -0.60430366 -1.1647888 -3.337555 0.175879 3.4272194 -15.134817 2.2335432 -7.991974 -9.502448 -3.9383688 -14.451027 -5.306977 9.378301 0.9558634 10.858026 -4.613777 -6.0371313 0.83858967 -5.7953005 0.62837243 7.9259076 11.795411 5.1745634 -6.7082186 17.717115 -3.7005086 7.269112 -7.081362 -8.244974 0.9195107 -0.6548017 -9.536091 -0.8347266 -2.6959152 3.4752126 -0.7207561 11.430937 8.8064 1.0427899 8.85606 4.652412 8.790127 -6.172472 0.761805 1.1342852 -0.016504109 -2.108767 -0.9575644 -11.310459 -0.013460709 13.937125 4.9718475 -1.1904058 -0.13341686 0.21506894 3.4958189 -5.798835 -0.16123351 -0.08873798 -7.626426 7.4501886 -2.0556707 -2.0804572 -5.5995574 8.6535635 0.6169795 2.599015 -10.901483 -5.396027 -0.17412677 6.4706106 3.9950035 -1.8828596 4.958396 3.6275804 12.827885 -6.6193995 1.4580358 7.522364 5.4252915 -0.96300524 -0.9841676 -2.4637878 3.320952 -0.9496163 5.4492116 5.7582226 8.271641 3.6427853 -7.803354 -1.7717395 -5.3078756 7.5321717 0.5873247 -0.19833386 3.79821 11.201651 -7.306501 7.5324383 -5.437821 -0.95116067 6.9040523 -4.481869 -1.0467169 3.935234 8.79798 10.665117 13.956581 4.2251825 -11.080685 -2.379928 4.734259 -20.455114 10.749769 11.059213 -2.8511124 7.235283 10.695743 -7.281222 -8.257834 8.214681 11.944541 -0.29633394 7.550918 2.437375 16.410936 3.2838063 -9.059461 1.6212157 0.51923287 6.4311066 15.879278 -15.25832 -8.018726 16.403166 -11.305628 2.3716435 6.236809 1.9602543 -8.212764 2.1957533 -6.5588546 5.815128 11.899495 12.669392 18.710443 -1.9927349 -15.783893 2.4212806 -8.401713 -7.3117447 7.6562366 0.021935143 12.485996 12.609686 -7.89572 7.1080604 6.5685987 10.953944 -0.013284557 -0.10848236 -2.8700976 -1.5533276 16.399532 8.193328 -12.374373 -12.936167 -0.2687656 2.0087218 -7.9718513 1.7748611 7.202214 3.1807923 -2.199889 -1.6454257 5.6161227 9.338237 5.6243863 14.70794 -2.683529 0.46830648 -1.7856982 3.9116797 0.72821254 7.7722745 6.3020926 2.384408 -7.9670486 -0.8853631 6.030283 8.548315 3.4582493 -8.949787 -0.0021895366 0.47944042 -0.95023566 3.0030107 -3.287655 -2.3686466 1.6257265 -11.142864 -0.4553026 1.1510751 -7.6620297 -2.3874717 7.902659 -4.7562885 -3.3841314 4.5203056 -5.500202 6.751723 -19.028875 -1.3640754 -7.143853 0.80258006 -5.318101 7.5432067 -0.24893269 2.133134 -4.9414396 -3.5317664 -0.7077354 1.0376788 15.255352 0.50975436 -7.0076885 -0.5507859 -1.3049837 -4.278428 1.8381149 -2.4329717 6.2529263 3.7185576 3.6506345 -3.1960537 -4.0908537 4.803459 7.733768 -0.31675956 -3.1046553 4.1534033 2.6998734 0.1476984 6.792547 -12.520104 -8.525113 -3.7035582 -1.8079426 -6.990636 0.15893264 -4.46592 5.619788 -1.84602 1.9119947 -6.9477363 10.003655 -3.3237514 -6.5502167 -2.768356 3.6106236 2.4355958 4.881474 13.668594 -3.7014842 -7.4771414 6.5851784 -3.2362254 -5.209281 -3.7280474 -2.28477 -3.8943515 9.722568 -0.48312274 -0.8208403 -2.0145826 9.869179 5.820494 8.908928 0.11030881 11.124263 -0.10001599 3.9400153 -11.902313 5.514761 -1.9187648 6.9292855 6.990677	Oscr#36(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#36, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#36.
656737	1.2043816 2.7727702 0.21154869 -4.3848114 0.7419646 -4.1513433 -0.9467878 4.2147017 -3.7406304 2.113131 3.2180552 -6.9558764 0.83396614 -2.1176307 -1.5929916 -2.465933 -1.3838019 2.6021736 -6.8560805 0.38496166 -4.576518 -4.027488 0.085595965 -9.039064 -1.885797 4.7072296 0.9126349 4.685615 -4.041822 -3.804699 0.56101704 -3.3598373 -0.13961224 4.4997396 3.9819026 4.630665 -3.4346592 8.547369 -1.5829283 6.025433 -2.15242 -5.191395 -0.38692605 -1.3895792 -6.6659403 0.27558497 -1.7612915 2.2839556 -0.7144132 4.9893975 4.5163746 2.869176 3.0876637 4.168726 3.4310513 -3.7300682 1.4299711 -0.43582237 0.85923666 -2.04028 -1.5953832 -7.63578 1.8814305 8.582131 3.1334138 1.198536 0.34740564 -0.88441235 1.4041686 -0.8010987 0.4663682 -0.67155266 -3.3244457 3.5389967 -1.6675813 -0.14089337 -0.7237303 3.422973 0.82690966 1.1778055 -5.0476775 -1.6968838 0.53482854 4.6595707 1.8116587 -1.812434 1.888293 2.4414496 8.118518 -2.9304771 1.8648207 3.4249804 2.8856857 -0.14608198 0.85453784 0.38077766 0.5728102 -0.5500404 2.0364633 4.614081 3.7123923 3.1512156 -3.8238897 -1.6450537 -4.8523045 3.0869412 -0.4793467 2.436993 1.5322242 5.53619 -3.217358 2.5891008 -4.934242 -0.8673183 0.64556706 -1.3215451 -0.5017746 3.3965132 4.285624 6.5352535 6.7200756 3.168396 -5.2980766 -1.0565017 1.8098234 -8.016578 4.894344 7.515341 0.053347252 2.867379 7.8718934 -3.2306166 -3.624714 3.0091891 5.1887865 -1.271492 2.3091884 1.7652187 10.029425 -1.0126603 -4.6698265 1.0126324 0.06291425 3.9688346 7.979686 -10.304684 -3.6419191 6.2339783 -4.4350553 1.6176659 1.6317139 -0.5967499 -5.1994042 2.4029152 -2.5251462 2.3649516 5.2750754 6.569461 8.792905 0.06534039 -6.516842 1.6096866 -3.451691 -4.973872 4.3150787 0.2649192 5.4070454 5.582789 -3.2624712 4.1140647 2.0787988 6.907076 -0.4112186 0.6086679 -1.9704337 -0.629486 9.984653 4.740905 -8.72668 -9.7230215 1.4506692 -0.064679146 -4.6406045 1.6415311 5.511055 3.3256598 -1.9629987 0.113464445 4.1681027 6.0541434 2.3589277 8.512459 -1.4723828 -1.2513702 -0.40018785 1.1910839 0.80016786 4.4991364 3.004537 0.26085928 -4.6505156 -0.1585798 2.1383328 2.4130723 0.76518184 -4.9473124 0.8309873 0.36843094 1.0594839 1.3702856 -1.5061507 -0.67062414 3.1134613 -5.2056327 1.0527153 -0.42754787 -5.8872676 -1.6643101 5.974041 -2.900446 -2.7884057 4.068491 -3.5631158 3.7249274 -12.092368 1.1685758 -3.9616752 1.2469103 -4.6972976 5.27837 0.21175969 1.9219484 -3.8286226 -2.7278297 0.8593242 -0.10052889 6.516818 0.29903385 -3.239445 0.33259934 -1.1233784 -1.6763773 2.2495854 -0.88947797 2.812666 1.3222656 1.3078501 -2.1835604 -3.4970198 4.077317 4.4719377 -0.099612355 -1.4535259 2.6585636 0.08192217 -2.0518243 4.1216974 -4.9089136 -3.884121 -1.8625765 0.88602525 -4.070791 -0.8497289 -3.0564802 3.0009162 0.3996623 1.6858268 -4.3648105 5.4722114 -2.66189 -2.4708138 -2.6988206 0.39888194 2.1206386 1.5879018 6.305471 -3.1162999 -2.7979798 4.080801 -2.886745 -4.198474 -0.80187285 -1.3406279 -0.8115561 6.437567 1.858632 0.9248952 -0.358936 4.425908 3.6898963 6.10178 0.6446223 4.629302 -1.3824471 1.0725117 -5.992771 3.1794164 -0.81548315 3.7284315 3.4839203	(2S)-2-hydroxytetradecanoic acid is a 2-hydroxymyristic acid having 2S-configuration. It is a 2-hydroxymyristic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (2S)-2-hydroxytetradecanoate. It is an enantiomer of a (2R)-2-hydroxytetradecanoic acid.
5282602	1.8688926 2.082652 0.36551815 -7.412017 1.0522847 -4.4072266 -1.7722504 5.5458665 -5.3836994 2.7138085 3.6196337 -9.560043 1.1736808 -2.2420132 -2.1772687 -4.470166 -2.1635435 3.7448394 -7.693708 -0.38546157 -5.700604 -3.3884 -0.28788137 -12.521527 -2.478835 6.8808393 0.60965997 8.525234 -5.843741 -4.957752 0.74938685 -4.7225776 -1.0080581 6.1223474 6.1820474 5.6582747 -5.4254556 12.403749 -2.26588 7.3465986 -2.2411592 -7.9079566 -0.678656 -2.0656705 -10.061215 -0.7650366 -2.683933 3.362263 -0.24900979 6.93462 5.793618 3.0959477 4.64885 6.1553288 3.7830422 -6.337429 1.7079325 -1.3029506 0.9784396 -3.0494652 -2.099619 -11.000853 1.8160937 12.501642 4.8299627 0.8210011 -0.033670753 -0.4127028 2.5489807 -1.8004224 -0.5390215 -1.050779 -4.659115 4.8249135 -1.9917982 -0.5390743 -0.88446665 5.540566 1.2643932 1.778163 -6.373039 -1.2576287 0.026485546 6.842453 2.5507464 -1.3238896 2.966942 2.4933684 11.488904 -4.8663116 1.9212531 6.3316116 4.730193 -1.0765768 1.0369403 0.11390078 0.4887823 0.3292141 3.4467394 6.947072 4.2666492 4.0051165 -4.8191295 -1.0582881 -7.9494505 5.020193 0.5789679 2.2330687 2.5805142 8.317457 -4.0777464 4.6151342 -7.9308777 -1.5632435 0.55136144 -1.1487029 -0.034374833 4.396196 4.999103 9.671922 9.904161 4.162659 -7.0005608 0.05532746 2.7286375 -12.294269 6.436051 9.730449 1.0318493 3.9060795 11.466647 -6.7368503 -4.4012995 3.6248932 5.4438415 -2.5082183 4.058783 3.2813678 13.4011 -1.6633013 -7.013485 1.4010503 -0.3129759 4.7762074 9.511407 -14.667024 -5.3606772 9.13868 -7.106429 1.7545309 2.042331 -1.2254484 -7.4902377 3.6219246 -4.0454617 2.2887464 5.767605 9.694137 13.017218 -0.25550544 -9.085718 2.0033245 -5.2430177 -7.5871844 5.720805 0.84686744 6.1366887 9.168527 -4.3620152 5.847409 3.1796598 8.295295 -1.6017525 1.3867004 -3.1573963 -1.706817 12.571515 5.545816 -12.355128 -13.384611 2.2035117 0.7996635 -4.6171875 1.8484972 7.6357727 4.714494 -2.9640474 1.2426822 4.9402747 9.446596 3.0160918 11.864151 -3.3029346 -1.501469 -0.6970183 0.8882361 1.1703192 6.5903754 5.2231555 1.372141 -6.6319203 -0.5431785 3.55025 4.640984 0.48658118 -7.869402 1.66703 0.22961539 0.91691047 0.9289546 -3.2537196 -0.8327657 4.1918144 -8.494548 1.1802281 -1.3792921 -6.9821854 -1.8976142 7.95585 -3.1747005 -3.5297954 4.817142 -5.7403383 4.769483 -17.209398 2.1977253 -4.7368875 1.5652692 -6.522828 7.6611853 -0.124327 1.4822414 -5.7486563 -4.498169 1.7729928 0.77546453 10.326838 0.5463261 -3.5091777 1.0847912 -2.0017905 -2.1159298 3.3425047 -1.9519593 2.9688978 2.7043016 2.2747524 -3.0178113 -4.7626357 5.3685174 5.7745943 -1.2552456 -1.6106833 2.1606953 0.45987022 -2.896935 5.365178 -6.1195583 -6.2242537 -3.6723168 1.2605393 -5.215501 -0.84757006 -3.3446882 5.0770283 0.6539118 1.4396927 -6.3402114 7.0137134 -2.8407922 -4.773936 -4.3279557 1.8822484 2.40988 1.0173787 8.672492 -3.6594367 -3.0088897 5.812661 -4.6698065 -6.267929 -0.41489762 -1.8420837 -1.8004605 7.825365 3.1373246 0.71158713 -0.23301466 6.1403728 4.8851347 8.771044 2.3146377 5.345697 -1.0882539 1.6468138 -8.040518 5.195989 -0.54463285 4.242417 5.513261	18-methylicosanoic acid is a methyl-branched fatty acid that is arachidic acid substituted by a methyl group at position 18. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an icosanoic acid.
3084658	0.24958839 0.9714326 -0.38720232 0.39943367 -1.4357214 -0.27218312 0.51417106 0.5560459 -0.34687483 1.0474838 1.4521012 -0.9831686 0.9260547 0.14672576 -0.008275092 -1.1447277 0.27177733 -0.27832383 -1.833391 1.1620108 -0.8415446 -0.55668855 -1.4808713 0.009456098 -1.311549 0.078579366 -0.82948595 0.30051556 -0.6770811 -1.3578876 -0.91830283 -0.35425004 0.1691173 1.5804083 1.1584245 0.3859789 -0.06067235 0.50875616 1.3821952 0.7281781 -0.47238216 -0.21978024 -0.16328347 -0.05407933 -1.0929325 0.718566 0.88856614 -0.63895553 -1.8372563 -1.2414092 1.879428 -0.2949443 0.43193346 0.9132004 1.066223 0.85540724 -0.23263547 -0.20932494 -0.291354 -0.21087146 0.7453067 -0.5283618 0.10282613 0.8813963 -0.91248775 1.2072878 0.41083932 0.35472772 -0.24136183 0.64705133 0.41959077 0.2975425 -1.4243667 -0.04159172 -0.15197189 -0.35272932 -0.29562852 -0.30430868 0.6959784 0.8230389 -0.18764478 -0.8114341 -0.03900568 1.3811247 -0.43196097 -0.61630934 0.45103 0.6241427 0.8776417 0.11852823 -0.37627822 -0.28663588 -0.09770597 0.40428388 -1.0097765 0.18341479 1.901299 -1.0158949 -0.20089363 0.09415417 0.87369514 0.20502996 -0.8642793 0.30607384 -0.39741448 -0.45627367 0.49536332 0.5515636 0.11859709 1.5568392 -0.8838883 0.34268904 -0.29230917 0.12970902 -0.7478812 1.4784424 -0.7868798 -0.78646445 0.55097425 0.2912043 0.13916975 -0.7094123 -1.4037716 -0.5686167 -0.22710693 -0.3529643 1.5788605 0.48515812 0.28656 0.9564533 0.6706833 -0.56164616 -0.8373454 0.23727341 0.74882275 -0.5584278 1.6646898 -0.008055359 1.1671425 0.044211388 0.47114816 0.65228367 0.49098527 0.4085329 1.0875182 -0.59725296 -1.2030175 1.5146552 0.115879774 -0.53708506 0.12496841 -0.39376503 -1.113268 -0.28973722 0.08283433 0.3658365 0.6511789 0.50867075 0.46844608 -0.049768016 0.16895643 0.42205593 -1.4705756 0.715878 0.4374038 -1.1289123 1.6178637 1.1061399 -0.97900283 -0.036256194 0.508965 0.13242988 0.5578876 0.007634133 0.5635896 0.15824474 1.7115544 0.31687954 0.42400175 0.30388743 -0.8116766 0.30745745 -0.3518043 -0.4842044 -0.2008104 0.43315572 -1.2621378 0.6788101 0.6000789 -0.4054864 1.6145337 1.3908367 0.76213837 -0.43891978 0.1506742 0.9781578 1.3107779 -0.042055815 0.40978825 -0.10229896 -1.0680965 -0.6546786 1.1166621 1.3908379 -0.13501717 -0.12457758 0.3002887 -0.41613922 0.8836756 0.9770451 -0.27665633 1.2055012 1.0967054 0.59495527 1.3244421 -0.037410937 -0.96080655 0.72041726 1.0107144 0.7778362 0.22433713 -1.032034 -0.193425 0.6935505 -1.5199773 -0.74702704 0.24638936 -0.8369172 -0.079169594 -0.22096628 0.5046211 1.2607274 0.17656854 0.194557 0.6235603 0.6771499 -0.036039177 -0.08972916 -0.044605054 -0.346469 0.3036412 -0.64707595 -0.5126423 0.13342239 -0.82721245 -0.9419231 0.84337234 0.11402377 -1.120717 -0.18625182 0.55484384 0.36391273 1.1354495 1.0208279 0.6395047 0.4806321 -0.006327791 -0.3568083 0.034056656 -0.42397177 0.42914528 0.104483634 -0.95973897 0.099546835 0.6160968 -1.0160792 0.78608406 0.016888391 1.177587 -0.1433782 -0.0044466257 0.9267236 0.84484583 0.39710075 0.435172 -0.34666878 0.7091301 0.53954446 0.13234118 -0.6137086 0.29544628 -0.6395453 -1.210532 -0.14889799 1.5802634 -0.22723459 -0.36273015 0.28851855 -0.2325785 0.8992995 1.5521461 -0.49231154 0.51633185 -0.9378303 0.84593105 -0.18753779 -0.26228628 1.0374442 0.6876468 -0.5065832	Phosphonate(1-) is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in phosphonic acid. It is a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate base of a phosphonic acid. It is a conjugate acid of a phosphonate(2-).
1031	0.39551687 1.0608822 1.1143006 -0.8220743 0.32547015 -0.037519574 -0.8433985 0.15968755 -1.3584629 1.2943978 1.4530256 -1.7396042 -0.25656858 0.40344256 -0.1151394 -0.84219754 0.32261795 -0.36107484 -1.6444939 0.33376008 -1.1210896 -1.0194969 -0.03384915 -1.4743131 -0.27510113 0.21456537 -0.027892418 1.0765686 -0.71254987 -1.6266724 0.2883739 -0.8722187 -0.6720178 1.022605 1.5126041 0.7232448 -0.62727857 1.6928115 -0.214349 0.68260086 -0.6708704 -0.9514868 0.3123607 -0.472058 -1.0384197 0.6737134 0.31457284 0.63007325 0.8388014 1.5252233 0.30304068 0.27647036 0.6176062 0.5718049 -0.20366241 -0.53677624 0.81066954 -0.36490402 -0.3141083 -0.9126014 -0.5135236 -1.327157 1.0402884 1.7981848 0.6913789 -0.03510634 0.04885228 -0.8158293 -0.010320321 -0.25784376 -0.1251402 -0.38530964 -0.9854753 0.20858312 -0.2624223 -0.21398841 0.027871992 1.7738136 0.002890557 -0.5375109 -0.31844133 -0.13718276 -0.18989904 0.8893727 0.29543242 0.18601574 0.5982824 0.122973554 2.0184324 -0.72570974 0.21610396 0.5838938 0.4018017 -0.40287268 0.24419892 0.34318823 0.23117483 0.5142041 0.9103361 0.43160546 0.44349688 0.5220877 -0.98211336 0.19796857 -0.8048647 0.9436628 0.53597033 0.8757175 0.02765058 1.0719966 -1.0956477 -0.08691676 -0.9987286 -1.1871997 0.43910256 -0.35437465 -0.3189032 1.007216 0.5728776 1.1704171 1.4846894 0.70789766 -0.989821 -0.07753819 0.15595539 -1.3370818 1.3306925 1.035533 -0.1418638 1.0855107 1.3695288 -0.48374546 -1.57082 1.2162408 1.342978 0.5847966 0.53782976 0.36630887 2.5753958 1.082743 -1.5211049 0.45133784 -0.2862252 0.5173811 1.593806 -1.6438956 -1.0812815 1.5090775 -1.018265 1.2555081 0.44123656 0.045903057 -1.4231498 0.7265119 -0.50103 0.31168962 1.2187904 1.364116 2.3674018 -0.45606023 -1.8352851 -0.10685744 -1.16765 -1.06268 1.1629298 -0.034237035 1.6677363 0.97574216 -1.0842445 1.1148071 1.1789538 1.9864742 0.17283362 0.39357263 -0.7721957 0.17726704 1.8761631 1.5988206 -1.1883137 -1.7083681 -0.45792907 -0.015997708 -0.9816773 0.49046314 0.9324025 0.03589119 0.32956854 0.18748981 0.21284615 0.31352943 0.1912483 1.8655032 -0.21559241 0.9082967 0.3192913 0.5989242 0.58972466 0.57869357 0.3859622 0.48633444 -0.093931854 -0.4331708 0.6690315 1.612907 0.057343233 -0.12099855 -0.2744827 -0.18802558 -0.17184013 0.7881613 -0.5592171 -0.05476544 0.41100925 -1.1860766 -0.0104236305 0.07368304 -0.82303214 -0.26423842 0.767506 -0.82975173 -0.7725494 0.61793035 -0.7306929 1.4551796 -1.9399728 -0.056542844 -0.8455184 0.38092107 -0.22828665 -0.38963884 0.30463475 0.0119898915 -0.19390464 -0.5334515 0.0037689507 0.11327753 1.2664189 0.06548159 -0.89666504 -0.041561365 -0.12901269 -0.22458202 0.70492464 -0.04506004 1.0735265 0.35670903 0.5899428 -0.09185336 -0.7377305 0.5182225 1.1067767 0.064122565 -0.039196193 0.22002102 1.0257692 -1.0246171 0.8329639 -0.7224895 -1.2138901 -0.71097577 0.26465094 -0.8023303 -0.91289115 -0.6082277 1.1681126 0.43704724 1.0322897 -0.58348215 1.458627 -0.008181155 0.021541312 -0.7667835 0.34770578 0.12912868 1.0956261 1.2343943 -0.0052253604 -0.39946473 1.0608883 -0.13757637 -0.8100916 -0.08518622 -0.22388633 -0.072723806 1.8629797 -0.24453294 0.29878905 -0.6806458 1.1776423 1.0796268 0.9973922 0.51551604 1.6079757 -0.7233726 0.56351507 -2.0839608 -0.16731337 0.24755143 0.46504796 1.0948801	Propan-1-ol is the parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group. It has a role as a protic solvent and a metabolite.
119182	-0.28109324 7.733881 -0.7213928 -1.4336147 3.059787 -9.429074 -7.0992866 3.5134687 5.0347557 3.7377121 4.855736 -8.708892 -3.973561 9.210761 2.777213 -1.9865118 2.594971 -2.7977295 -16.192308 5.4879675 -6.492747 -5.334816 -8.074924 -2.94227 -6.1419034 0.6182393 -2.6352208 4.5068865 2.0906506 -5.63104 1.8383081 1.620443 3.3509762 5.341778 8.641429 0.5241877 0.49758562 4.28735 3.7980192 -4.4157248 -5.022645 0.6177429 -1.0854232 -1.4383212 -4.6408906 -1.1102135 2.6716762 0.21474448 0.70781916 6.044072 5.5678177 -1.2802012 5.2141747 3.440102 5.170757 0.7870015 -1.9278983 -1.7873662 -4.350519 -3.5954723 1.1999159 -2.4607375 2.7962036 2.2734435 -4.263565 -0.94151163 1.7070377 3.1808197 -0.8425391 1.6497014 0.13723716 1.5714718 -5.8277774 0.116454735 -1.8852084 0.13482308 -4.547288 6.9477696 3.42776 3.264534 -1.1633034 -4.130334 1.0529982 3.787131 0.1287769 -0.49256867 4.8390217 2.8022387 5.513027 -5.2881975 -2.0744526 -4.058489 1.2938129 -1.0114766 -1.5471306 -0.5750381 1.6206393 0.76290643 -1.8076493 -0.07791707 2.302596 -0.992317 -7.136065 0.82068354 4.270912 0.4665845 3.095699 2.044827 0.38131002 5.7111235 -5.200987 0.0016885847 -0.9982146 -4.3963933 8.645164 -4.235969 -0.112287395 2.3507578 7.290989 5.765955 7.4498563 -2.4436865 -11.197952 -1.0190694 5.971274 -6.596713 13.065045 3.9259734 -3.364249 5.961757 2.4039319 0.78754103 -8.820177 8.332369 13.838562 3.153194 3.0491068 -1.3609381 8.9766035 7.5183964 -0.43966946 -2.1701353 3.524358 5.5115285 9.963324 -4.4170656 -5.8204947 10.848361 -10.374095 0.32773775 7.4120026 -0.53898454 -10.725079 0.9295902 -2.29922 1.5095673 10.376045 5.776235 5.580292 -4.908499 -2.591488 -2.323469 -8.967784 -2.9890714 1.8289411 -6.852016 17.210232 3.9223747 -2.8264844 -0.934061 1.0684358 -1.8820316 8.480005 -4.592869 3.0789118 -2.1952312 4.39995 -0.6058184 2.354542 2.4972568 -1.522614 0.59927875 -0.6788267 -4.0185432 6.912287 -1.7970442 -2.524671 -1.2940904 0.94820714 -3.3896122 10.321838 -0.1427758 -1.4100275 -0.36573726 -2.577739 1.7476426 -1.6707909 -4.8530765 0.3404727 -0.47932976 3.852305 -4.073019 3.728016 6.3256803 1.9968675 1.6532102 -0.38864437 -4.933031 5.2925663 3.596798 -0.171164 5.136508 0.8814913 5.859607 1.244786 7.092146 1.5476847 4.3002214 -1.9805874 -2.5429592 1.0463291 -13.820627 -3.3714216 1.3941413 -5.075536 -5.2961807 -0.91149485 -6.414109 4.766413 -2.7076457 -0.06891743 4.987732 1.6381688 -0.5221754 -1.4134799 1.865241 6.119984 1.2133064 -1.0371088 -1.2643749 0.3101139 -6.7771845 -4.0831094 1.5328696 1.695118 -0.08694141 3.1263013 -1.9869783 -2.6876435 -2.725282 3.6190662 4.313336 3.506964 0.829992 0.68293595 4.7549763 0.21616313 -8.614431 -2.3945265 -3.0751095 -3.6229284 -1.8095092 -1.5676383 4.284315 -1.7722934 -2.5198526 0.90894467 2.4425626 1.2075405 1.7057458 1.0506644 2.5974226 3.0662785 0.8922459 11.886211 -0.21159849 4.230034 -2.204396 -0.72609574 1.5381469 0.12250513 -4.126985 0.4989398 1.5652264 3.269664 -4.706799 -2.3018444 -3.9986684 2.387957 -2.8718963 2.0168097 -0.2773949 7.136118 -3.6405835 2.18384 -5.7799945 0.069963574 2.7593837 -1.5072536 0.87668884	Clofarabine is a purine nucleoside analogue consisting of a 6-amino-2-chloropurin-9-yl group attached to the 1beta position of 2'-deoxy-2'-fluoro-D-arabinofuranose. It is metabolized intracellularly to the active 5'-triphosphate metabolite, which inhibits DNA synthesisis and so stops the growth of cancer cells. Clofarabine is used as an antimetabolite antineoplastic agent in the treatment of relapsed or refractory acute lymphoblastic leukaemia. It has a role as an antineoplastic agent and an antimetabolite. It is an organofluorine compound and a member of adenosines.
22624897	-1.3518851 8.728881 -3.5210392 -5.7414947 4.243698 -7.5965405 -11.605345 5.949702 -3.3738136 3.708911 8.321644 -8.926116 0.31892332 12.505965 7.050259 -2.1574857 4.8296404 0.273947 -14.169946 6.3757105 -8.243243 -3.3167481 -1.6661366 -8.236392 -1.2194433 0.0017888248 -0.2767222 9.5027685 -2.0426435 -5.4167805 0.0025071502 0.97740424 5.0528445 5.156051 -0.5295375 5.792474 5.1487775 5.0361767 0.5700028 -3.1428356 -3.9792197 4.1249228 1.644775 -6.996338 -2.1712928 -4.6108003 10.6303625 -6.184718 1.4167887 6.408408 7.5831895 0.33836663 4.9360785 4.407141 -2.6590688 -1.3415107 -3.2850575 -6.7156105 -6.8432093 -2.0743754 -1.6022687 0.25173122 -0.81021065 1.2357324 -1.8748693 0.7794898 -1.0743537 1.0094962 -1.1724789 5.484116 0.58482933 1.8057334 -3.1825905 0.60441965 -4.3638144 -0.6936654 -4.996371 9.025949 10.139455 9.273892 3.9806924 -3.9314685 2.7517035 0.423318 -2.6049788 -0.99804825 1.8814662 -3.1923292 11.599859 -4.5280833 -4.8320537 -10.409109 -0.02868892 -0.09813814 2.691849 2.2670302 1.194966 -0.8809024 -8.404914 2.1531909 -2.8536122 -6.710936 -7.169366 -2.6667323 5.1031184 1.3592103 1.8673475 -6.07896 2.1095364 3.1742446 -5.643256 -3.5674686 -5.900679 -3.7948115 9.260713 -7.5741186 4.554445 2.892275 2.028661 8.717407 5.856043 -3.092668 -9.935318 -2.0517633 12.779643 -8.3283205 10.555544 6.8353157 -1.0075449 2.4543002 7.791255 0.79354906 -11.106455 3.703319 11.449005 6.1722326 -4.110824 -8.229304 3.3589265 8.702154 -3.1208367 -1.8276955 -0.77976626 6.751128 11.984285 -11.849816 -2.9572618 2.9892275 -11.463191 2.9939277 12.544161 -6.1931725 -16.024633 2.9017618 -3.4348166 -0.81111133 7.055662 2.508907 1.5074772 -11.222832 -1.1613309 -1.7093468 -7.521767 -4.03561 7.802734 -5.7905135 13.219396 4.2464066 -2.4093783 -4.608109 -1.7987865 -4.8271446 11.984304 -3.831952 6.625395 -6.229311 4.155249 -1.7243207 -6.1126103 1.801369 10.351721 -0.43746194 -5.0642486 -3.5989306 8.402844 0.37765366 -8.701011 4.8166585 -2.898476 0.5895937 12.494552 -4.0714965 -2.6646585 -4.442409 -7.087728 -4.732467 0.1873163 -2.7785015 -1.7237374 -2.427793 3.5068262 -11.315672 2.6458614 3.578449 -1.7282873 2.6644306 -1.6910179 -3.644018 10.06294 4.4341383 -3.7903178 12.113843 4.6443267 5.537208 7.433668 3.8955448 -3.240661 6.9026327 -3.547536 -4.4557805 5.291479 -15.003794 -10.990227 -4.8439856 -10.708481 0.118768655 11.727975 -4.837854 2.9209752 -6.8084807 1.3065006 14.545071 2.8985384 -5.887351 -4.25311 2.3472772 -2.0041754 1.8712231 3.4011319 -0.85084236 2.8164842 -8.100789 -5.3049803 1.1409587 0.5485708 -2.943044 5.7388043 0.32513416 -5.578882 2.4802542 1.966912 8.598316 9.726947 -2.069257 -8.707999 -0.02025161 4.5885277 -8.450978 2.0831227 -9.917586 -2.5951576 -3.7971938 -7.430994 6.913139 -10.34252 -0.90612453 -3.8605494 1.5662645 -0.624187 6.4687386 4.077326 -1.1393596 2.9588926 10.121518 17.137142 -8.290708 5.0985017 5.9861293 1.8032265 -0.048320025 -9.310008 -9.842776 -5.9184394 9.068916 6.028002 -5.011246 5.707792 -2.3371296 5.640568 -2.8542106 2.4037828 2.3700457 8.731363 -4.2292724 3.1595452 -6.893567 2.1839924 3.0090818 -0.89683676 4.777065	ZM 323881 hydrochloride is a hydrochloride obtained by combining ZM 323881 with one molar equivalent of hydrochloric acid. It has a role as a vascular endothelial growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains a ZM 323881(1+).
8193	1.4051832 1.8895646 1.7342992 -3.885712 1.6438584 -1.5730935 -1.5200062 2.9219408 -3.603956 2.4190383 3.1748686 -5.2645345 0.10058214 -1.4581835 -1.0649922 -2.4224997 -1.1382916 2.5922525 -4.7402396 -0.590438 -3.2348106 -2.0678499 0.18571539 -7.494888 -0.9916017 4.308535 -0.015968796 4.3564253 -3.1920433 -3.0390956 0.9677266 -2.737693 -0.74396425 3.0492864 3.9483786 3.0560007 -3.4549224 8.179253 -1.5219548 3.8028736 -1.6550794 -5.5961576 0.051473893 -0.9643814 -5.135463 0.23924164 -1.2989728 2.041443 0.54895407 4.1844974 3.0992267 1.9816341 3.0220165 2.8340313 1.7971624 -4.287308 1.3600268 -1.0256015 0.4642207 -1.9890106 -1.6119624 -6.003776 0.9798508 7.0472426 4.136414 -0.044424735 -1.0179282 -1.2636285 1.0892687 -1.3633528 -0.57479143 -1.984475 -2.1918879 3.3476734 -0.98644614 0.0036614314 0.36756217 4.06899 0.343984 -0.2624125 -3.438125 -0.85903025 0.2051992 3.7000093 1.1779386 0.27514544 2.2471948 1.3079602 6.998994 -3.317714 1.5584179 3.901881 3.1465178 -1.3051838 0.7674711 -0.7036911 0.59515625 0.30133522 3.3950567 4.605552 2.866694 3.0205595 -2.9201987 0.25536796 -4.8592854 3.6009288 1.7296743 1.9746667 2.1270783 5.0075126 -2.8704693 3.5409176 -4.072286 -1.6954843 1.1430722 -1.0386995 -0.74914724 2.3633652 3.1941068 5.54771 6.595448 2.765924 -4.5155907 -0.21450432 1.6550678 -7.5316424 3.6671174 5.215991 0.8073518 3.3230855 6.323389 -4.245838 -2.5545352 2.5963337 3.7790902 -0.81767166 3.1430259 1.7827302 7.6590858 -0.045529112 -4.7695575 1.2608211 0.17243719 2.4557443 6.1319823 -7.812416 -3.6084385 6.362109 -4.4919977 1.6623442 2.2145643 -0.15170561 -3.4485943 1.9430201 -3.4458687 2.3413534 3.5384564 5.8189735 8.382182 -0.118417814 -5.3328934 0.79673374 -3.7691348 -4.201389 4.5697265 1.1963356 3.5080907 5.2764597 -2.449241 4.4027596 2.8065133 5.2968655 -0.79056275 0.48495656 -1.8149469 -0.28956568 7.3980303 3.162533 -7.138698 -7.536191 -0.009179696 0.71869516 -2.6265182 0.83361024 3.961464 2.2742193 -0.4118748 0.29310405 2.8063364 4.602201 1.0222603 7.094781 -2.1395297 0.7574179 -0.22645935 1.3332804 0.25808 3.8189614 3.0553648 1.2742606 -3.4677703 -0.905894 2.1371384 2.7454612 0.97265774 -4.4337616 0.09399933 -0.058765903 -0.45944512 0.57682556 -2.603009 -0.55010307 3.0423572 -5.5302477 -0.08493325 -0.7675995 -4.2709155 -0.6905364 4.5189333 -2.6712432 -2.3291602 2.9637468 -2.8411238 3.0704415 -9.918914 0.92083913 -2.9668093 0.080425374 -3.2411962 3.5398788 -0.25989455 0.74593353 -2.8970346 -2.1170137 -0.10548815 0.26498553 6.138687 0.59891397 -2.3764741 1.1185911 -0.7376236 -2.2939138 2.2135384 -1.199391 2.3147676 2.4793758 2.0449407 -1.5455754 -2.411509 4.004839 3.3648553 -0.8399927 -0.60412717 1.2682443 1.4349016 -2.2460713 3.0142448 -4.4383755 -4.5733075 -2.6940303 0.49522653 -3.1979516 -0.83550954 -2.5207052 3.5920985 -0.059829906 1.065709 -4.156852 4.62193 -1.2070931 -2.8451607 -2.6338315 0.6883943 1.1435981 0.66080666 6.2501307 -2.1594534 -2.5668447 4.487271 -2.4475186 -3.0622196 -1.1111298 -1.8083493 -1.7296954 5.3245935 1.6598821 1.0107896 -0.43449354 3.7593029 3.7864604 4.2201877 1.6651633 3.51923 -0.059162878 2.2103734 -4.8517513 3.0608723 -0.23566075 2.4199364 3.3587775	Dodecan-1-ol is a fatty alcohol that is dodecane in which a hydrogen from one of the methyl groups is replaced by a hydroxy group. It is registered for use in apple and pear orchards as a Lepidopteran pheromone/sex attractant, used to disrupt the mating behaviour of certain moths whose larvae destroy crops. It has a role as a cosmetic, a pheromone, an insect attractant, a pesticide and a plant metabolite. It is a primary alcohol, a fatty alcohol and a member of dodecanols. It derives from a hydride of a dodecane.
4369238	7.40744 21.618551 4.1276865 -6.387725 5.3130608 -26.032766 -4.907978 14.074801 4.1185837 13.896087 18.42225 -13.335463 1.7996092 10.656885 6.9811716 -8.924501 9.849772 -0.7114273 -35.191032 16.204094 -18.137978 -17.914715 -19.144863 -15.816215 -18.216738 4.8621464 6.817629 19.188831 -7.613982 -14.244888 -0.69320565 0.9333714 2.7864115 15.705277 22.381834 8.308208 5.75489 15.864389 2.4547777 1.6536014 -10.306196 2.060359 -5.7466106 -7.484316 -17.400974 0.87392336 6.9478645 -0.9515896 -2.429274 7.508461 20.81025 -0.012389995 10.575876 10.666878 16.17518 -4.3698874 0.24729884 0.07382525 -7.060831 -13.724692 4.819868 -10.013236 10.209421 16.147394 -6.0017514 -0.19567747 6.955431 2.864065 6.7727594 1.5062281 3.20697 7.9351053 -21.905592 7.9915457 -0.9662442 2.5896943 -20.990551 10.711706 6.3456287 8.356326 -8.294549 -8.3695755 -0.91563076 11.238248 2.1061401 -3.485633 8.893254 4.409899 16.88571 -10.5309515 -4.0860977 -2.2751584 8.445102 4.3737783 -7.4672537 -0.75884765 13.723086 -3.143849 4.078276 2.577213 11.07099 7.107764 -12.314976 -2.1650686 0.30779213 -1.1811967 1.0714556 -0.6057361 7.2016926 20.349527 -17.033773 -5.4742417 -13.339838 -4.8915577 13.336671 -3.3045266 -5.749505 3.940102 13.119505 14.00212 17.230446 -3.0569293 -20.966026 0.009635858 12.287971 -23.269062 29.742788 14.423429 -5.2839355 20.915958 11.975721 0.69695294 -18.719275 20.014004 27.330498 -1.1265281 7.701967 -0.32595 26.911802 18.485113 0.4292162 -5.0645437 5.3575892 16.408987 27.203472 -24.121368 -7.67515 26.296696 -23.177893 2.061107 14.121254 -0.09822786 -23.699776 5.1487145 -5.5169134 3.6249475 16.879368 20.674656 24.215929 -13.0856495 -14.665419 3.3800125 -20.071095 -9.040353 10.088874 -11.02889 30.128302 13.750368 -15.197023 -3.2455404 5.051804 13.727966 11.969896 -5.081802 0.24097916 -4.9893637 24.70049 8.889061 -0.35882935 -1.848724 2.3386831 -2.9841208 -8.873765 -3.4521956 14.861959 1.3391217 -3.8628914 -5.1725 1.2099531 -2.4514387 16.03499 11.838508 5.6364303 -6.029218 -2.4942467 9.789402 6.050329 -5.7123246 -1.3978957 -0.75058717 -5.24529 -9.167579 11.48782 14.973774 2.0939076 3.1741145 3.1523106 -6.03084 13.176532 11.455237 4.781405 5.740495 2.0781817 3.5573788 2.947682 11.273065 -3.6711535 6.7156243 11.667335 -0.96943 -3.2618225 -6.8061495 -8.414533 8.264476 -15.341706 -8.618046 -6.649685 1.1649413 2.647705 -1.5316094 0.29326177 13.376566 -4.9072194 -5.1429524 -0.65941435 0.27274475 14.773228 -5.9224234 -4.543235 -8.316777 4.220724 0.1108341 -1.9420267 -6.3295794 10.476474 -0.54032785 -0.35209727 -8.274676 -4.168532 -0.39280647 13.980452 9.072508 5.554801 0.46642038 -2.5528212 7.209429 5.4784417 -19.610119 -5.807842 -3.4392464 -2.8629613 -9.889458 -6.1001315 -3.1151247 4.546252 -2.696504 12.304361 4.0530214 9.020311 -5.9772916 -0.20799956 4.823172 12.956367 -2.3671627 19.814487 6.3351054 -2.4294698 -10.168086 -0.18085137 1.868091 -0.57315534 -3.063069 -9.284374 2.5355713 11.318692 -8.806844 -0.0768466 -5.7662616 9.340131 -3.6766613 13.742811 -3.781615 13.1702 -5.2698665 1.9867178 -15.232846 -3.5211344 9.367282 6.693323 7.0638924	Trans,trans-2,4-hexadienoyl-CoA is a trans,trans-2,3,4,5-tetradehydroacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans,trans-2,4-hexadienoic acid. It is a trans,trans-2,3,4,5-tetradehydroacyl-CoA and a medium-chain fatty acyl-CoA. It derives from a (2E,4E)-hexa-2,4-dienoic acid. It is a conjugate acid of a trans,trans-2,4-hexadienoyl-CoA(4-).
10475842	-2.9082372 0.54400045 -3.7328331 -5.2793417 -3.801561 -7.5694175 -4.8334846 3.724977 1.3083 3.2986689 9.632825 -9.823991 2.6441815 14.770125 9.954861 -2.195771 9.441913 -2.0773773 -17.306433 -0.14136264 -2.2408764 -9.460066 -1.1703633 -9.1773815 1.5471356 -4.0224833 2.1812866 14.433428 -4.3312235 -2.1005447 -1.8320913 -0.8435254 5.567294 2.1615257 4.422201 5.568412 0.995965 2.7362888 2.8025498 -3.9660063 3.2837143 -1.3829737 -2.4853117 -11.961918 1.0523412 0.04329806 8.130367 -3.8560257 4.057323 11.304081 7.3502164 -2.4701393 6.0487084 9.642298 1.1748837 2.8721032 -9.539748 -6.249325 -4.0063605 -5.0684094 -0.044685632 -4.7650633 -0.851647 5.8982177 -4.0245285 -0.04987365 3.968626 2.3400347 1.796591 6.071537 6.891086 -2.770172 -5.988763 0.79415214 -3.4769492 -5.166384 -9.260136 11.575872 10.795102 4.160198 -2.0570517 -4.8157043 -2.106975 1.443824 2.7599761 -0.9702554 -0.9606652 -4.048798 10.098922 -3.3969805 -2.010161 -4.7501044 3.641002 -0.59487116 2.0787783 2.249643 4.5159545 0.6813252 -3.2800357 -1.2990775 2.3907146 -9.658993 -11.679767 -3.0830314 4.156082 3.4543915 -0.07828809 -2.3305447 4.405659 -3.8327007 -5.6926804 0.44403833 -6.266292 -1.1381154 5.362845 -7.917556 -1.4978327 -1.1297956 5.7600136 13.377861 7.4067793 2.0271556 -0.22917971 -1.9368496 6.926306 -10.8397665 7.656272 6.835123 -7.125255 5.5536795 4.23373 1.5953467 -12.936083 3.4740756 15.455139 5.4872804 -3.1408598 -1.2776654 12.789194 13.699501 -7.820397 -4.7503715 -4.2096868 9.686222 10.871019 -14.847404 -1.3180234 -0.07357102 -11.41491 0.58924615 4.144425 -2.0719311 -21.045532 5.9859133 -2.0273485 1.7878239 8.797182 6.893929 4.4919276 -9.93762 -8.627806 3.514265 -0.5318668 -9.000496 9.501004 -3.816058 10.052223 8.291127 -4.506835 -3.960506 1.0146675 8.678696 6.011432 -0.31180322 -2.6014566 -0.8251698 8.393191 5.603063 -4.9244742 2.357194 4.0220966 -3.4941652 -12.962589 -5.0131545 6.434286 -3.1414068 -7.379913 4.1528254 0.9179973 2.364616 4.9087086 4.865823 2.9397814 0.89669394 -5.318056 1.0394037 6.235633 -3.667574 -1.6522942 -0.10489816 2.2694697 -7.7795706 3.5469322 4.9560213 -3.8369431 -1.5504088 0.94587266 -5.686001 4.8770843 0.73353416 -5.9912405 7.089905 -0.095494665 -4.4957604 4.9337816 0.81471044 2.3680027 4.075252 0.13916709 -3.4671273 0.8138149 -2.9473064 -6.6704445 1.5089387 -9.064545 -0.031454377 6.16475 -2.3991284 2.9181378 -5.438871 5.5456247 7.9029913 1.2769053 -3.8187811 -2.5658312 -0.3973336 -1.78927 -1.8206902 -2.7241051 -6.5787306 1.5155637 -3.8067596 -5.0853186 -2.1804523 1.9380107 1.2970663 3.4624765 0.64169997 -2.8613603 4.132512 2.0441191 5.6654577 2.8662653 1.6346346 -3.568633 -4.0139036 3.7238226 -9.448306 2.0083315 -6.495019 -0.2002298 -10.505772 -6.879967 5.045892 -9.013788 5.5316625 1.8474494 3.9216158 3.2856064 5.315226 3.9319558 -4.935324 1.0300131 14.711266 7.6844997 -0.12967207 4.2753844 7.443844 4.470929 -1.7100056 -15.076946 -0.478675 -8.969568 4.1527514 7.6444 -7.774656 2.3139777 1.0131686 12.453876 5.007348 4.2175307 2.2364113 9.2827015 -0.16606373 0.6623592 -6.568395 3.2567973 -1.1347094 4.0379877 2.5742595	Cratoxyarborenone B is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 7 and two isoprenyl groups at positions 2 and 8 respectively. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol and a member of xanthones.
70695	-0.084738806 0.19606157 -0.23208784 0.31745 -1.442848 0.119358316 -0.7066835 -0.8384166 -1.1330332 1.290637 1.6190207 -0.7117348 1.8651392 0.069105744 0.385531 -0.94602317 0.50557446 -0.3942436 -1.659862 1.1546822 0.21658136 1.0903157 -0.62341785 -0.54435474 -1.1847181 -0.8876936 -0.45159465 0.9623336 -0.8508363 -0.89392745 -0.62749326 -0.33984473 0.0006528348 0.9275865 1.827187 -0.7728854 -0.19971332 0.90349215 1.9257957 -0.14393865 0.64106727 -0.089021824 -1.0236237 0.19441327 -0.31367707 -0.6979548 0.033648387 -1.1524847 -1.1741407 -0.5241269 1.6063461 -0.74638957 0.16665731 0.6881973 0.54377043 0.22877197 -1.471927 -0.26599365 -0.3748318 -0.48137355 0.2363653 -0.40258896 -0.12874839 1.6339304 -0.0069470108 1.3750587 0.1175225 0.11329164 0.7089007 -0.30613932 0.20422304 1.0711836 -1.5781152 -0.08826723 -0.5704252 -0.39244223 -1.5964957 0.63433933 0.42404696 1.2264782 -0.69541013 0.17317863 -0.671275 2.0891144 -0.29979527 -1.3693045 -0.306282 -0.34517127 1.6131495 0.10939541 -0.17908604 -0.03495735 0.25999683 0.2814533 -0.8369491 -0.3308658 0.7360678 -1.0068305 -0.0022132844 0.11390508 1.6017737 -0.20638904 -0.65941924 -0.025066644 0.166927 0.32725364 1.1509051 -0.59306455 0.104782686 1.0494683 -0.0664064 1.0631224 -0.8885818 -0.72059083 -0.28065175 0.45887053 -0.7396192 -0.37021652 0.29901776 0.3487825 -0.04853192 -0.53201205 0.8239492 -0.1764789 0.124852344 -1.6019816 1.1680585 0.67218554 0.5831642 0.6952931 0.43363428 -1.5138923 -0.33427927 0.5043988 -0.5858638 -1.2980868 0.15787251 -0.5880391 0.74661845 -0.14289302 -0.22222452 0.99409986 1.0471408 0.17761183 1.6222061 -1.644319 -0.79940593 1.4238086 -0.54516554 -0.086336456 -0.9935597 -0.18425983 -0.8984851 0.7408268 0.6405299 0.44242728 -0.74341536 1.3260945 0.61361337 0.11891775 -0.5821718 0.7381425 0.6397644 0.59491336 1.1062435 -0.35241225 1.5218015 1.3690974 -0.6031452 0.12069844 -0.4441305 0.9559419 -0.042403687 0.1188076 -0.031725496 0.00011164136 1.5378909 0.13746357 0.10965414 -1.4114581 0.005540438 0.23370074 -0.45666438 -1.2905792 0.4595905 0.16322106 -2.5090954 -0.40479887 0.9240098 0.53670615 1.3424017 1.6943256 0.057103064 -0.26960427 0.33064473 0.7454378 2.1663616 -0.6338377 1.5782641 0.67659074 -0.009801671 -0.04338598 0.7676074 0.9568055 0.15123525 -0.88709337 0.26660925 -0.49374413 0.98757327 0.5994224 -1.0970923 1.0346714 0.8019144 -1.1176529 1.2896978 0.28655708 -0.43337512 0.36133033 1.1574872 0.8432006 0.19386126 -0.5450629 0.6133478 0.34080815 -2.0303106 0.56677794 -0.18343201 -1.1219171 -0.058933437 1.4031048 0.16601586 1.526039 0.6093376 -0.1584527 0.7546228 0.14630958 -1.1410071 -0.080112964 -1.0345986 -0.75258774 0.60531753 -0.9675663 0.2998907 -0.5170721 -1.2663542 -0.48000222 0.16240631 -0.45520836 -1.721102 0.73647577 -0.6322877 0.5705718 1.1051809 1.1423002 0.9206429 0.52179885 0.17537849 -1.7234596 0.09516753 -0.27151552 0.064464 0.084731765 -1.0017607 -1.6362534 -0.5493815 -0.50957453 0.575038 0.6313255 0.8999343 0.20081182 -0.7108221 -0.6343432 0.49161077 1.0686831 -0.18809907 -0.88816714 0.89287853 2.1212876 0.30320752 -0.50941 -1.4975995 -0.26197058 -2.1873314 0.6930282 1.2518104 0.1084317 -0.4552509 0.7519099 0.01287853 1.4178325 1.5236666 0.20762111 0.18876465 -0.55560994 0.8928759 0.21600316 -0.5962917 0.79680955 0.70338964 0.0026308298	Diazoethane is a diazo compound in which the diazo group is attached to an ethylidene group. It has a role as a metabolite.
45109803	1.933428 9.417227 2.2480948 -0.46004763 0.2363162 -11.462318 2.1588438 3.334261 6.0123367 3.7512653 3.970206 -4.1258197 -3.4629602 5.6499615 1.3573996 -1.3197064 4.707149 -1.5419253 -14.985216 8.302837 -4.4850063 -10.310275 -9.27175 -1.3055044 -8.159479 2.347698 0.028506577 5.171262 -0.80454254 -3.5828302 -0.24483865 0.1112822 2.5682812 4.67915 9.9986515 1.0784066 -0.44241673 6.685119 -0.96068454 -2.093149 -6.5430408 4.058003 -0.9807909 -3.1228619 -5.8827763 1.1641697 1.5909364 1.6193146 -1.5651795 4.687955 6.091198 -2.398231 4.1203327 2.4884996 7.5203924 0.5189143 -2.9194329 3.4062152 -4.8516855 -4.4008365 3.8576047 -5.2655735 3.8290925 9.547083 -1.9098494 0.24552365 0.564597 1.3799765 2.6785607 -2.1733563 -0.7675551 4.035959 -7.9320745 3.8633895 2.8189669 -0.3728959 -6.846444 6.941443 -0.8694894 1.585261 -1.4503973 -3.8227212 -2.357686 0.039494283 -1.3224999 -0.9785752 8.069722 1.8270642 6.7477 -2.0923505 -0.5386511 -0.90731204 1.5991435 -0.26328415 -2.1184075 0.8943413 8.462667 0.12272632 2.1549582 -1.1150155 7.2381563 2.6402028 -8.380029 -1.539928 1.5808235 0.04159391 1.9775486 0.2207467 3.4273283 5.913591 -5.142772 0.57384557 1.6483507 -0.6733655 9.252629 -3.4378636 -2.4460058 -1.6322838 4.706782 4.022056 5.746773 1.8373249 -13.219433 0.14422391 2.913643 -9.022775 8.188422 6.535463 -3.6429741 7.0884204 1.1499445 3.657729 -7.6837354 8.366474 14.644468 1.3306646 8.0828705 -0.36557114 11.369938 6.829442 -1.514662 1.1449833 0.5485518 3.0982113 11.789595 -7.746721 -4.861941 11.061869 -7.52427 2.7906888 6.5990157 2.6889231 -10.087056 0.6875214 -0.68856585 6.0908484 10.998135 8.79383 10.768305 -3.6337686 -6.9040375 0.55463725 -8.5691 -1.5842822 1.3180103 -2.96069 16.681099 2.1976573 -7.279674 -0.98453003 6.0142527 7.626202 5.8627834 -3.1406608 -3.1138332 -0.8783358 10.199277 4.7646565 1.6357348 0.9029816 -5.7062 -0.64753145 -5.9018884 0.21746695 4.281263 0.40723643 3.596542 -3.2551866 1.222954 -2.2879272 4.7604322 5.9261003 3.080012 -0.27792612 0.5395654 5.333554 5.1166716 -0.8049402 -3.1232655 -0.13786404 -3.7223544 -1.6548213 6.459266 7.324988 4.5918064 0.85464054 0.21336403 0.8399863 3.313505 7.7962594 2.4454598 -0.54282945 -4.5593896 -3.0934412 -1.5805295 2.2066214 -2.6848755 4.1695905 8.209799 -1.0474141 -3.8300562 -3.5872395 -0.6786387 6.5769186 -2.4714909 -7.0170913 -5.149889 2.6234286 1.0348606 0.2361348 1.0145772 2.7012455 -0.33977148 3.0644224 -3.616678 -2.2476852 6.3968935 -1.5119863 -6.674137 -4.1605043 -0.7097711 0.08313376 -2.458813 -0.7725608 6.763524 -1.1460091 -2.9461286 -3.3518128 0.86358416 -2.0064569 2.0749626 1.1773686 -2.6759462 2.2467678 2.8831306 4.4689703 -1.5355428 -8.332717 -3.3139663 2.6822813 -4.6473627 -2.7564557 1.3793592 0.31181678 3.9190576 -3.8214865 4.572367 -1.2610795 1.3279766 -4.076849 1.2047329 3.0852537 1.8312291 -4.2630596 9.098906 9.611619 -1.4492781 -6.9759545 0.8445123 2.9792495 3.170383 -4.630896 -4.3105106 -0.36802325 3.621892 -7.4869614 -1.4884343 -2.3223462 4.906059 1.0218806 2.8925445 -6.6650724 8.971101 -1.43293 0.51410675 -7.1067886 -3.0751524 0.7663773 6.899204 5.1741114	D-fructofuranose 2,6-bisphosphate is a ketohexose bisphosphate that is D-fructofuranose carrying phosphate groups at positions 2 and 6. It derives from a D-fructofuranose.
10680	-1.9397929 4.5918403 -1.4812472 -1.9161494 0.4394709 -6.4664345 -7.574894 3.738399 -3.6467617 2.124573 5.344566 -5.11081 -0.49464637 7.847904 4.5052385 -3.077619 2.7420766 0.72932523 -7.557442 3.7425768 -4.3232384 -0.7847635 0.14569217 -4.109717 1.8671615 -1.3215694 -2.6994367 4.528587 -2.0565531 -3.735005 -2.390369 -1.0937436 3.1070285 1.3245502 -0.87857544 4.0751 2.6118977 1.4919186 0.938098 -0.28141496 -2.1033762 2.3807225 1.2034587 -4.1476 -0.98866653 -1.9501635 7.5376263 -3.3127995 -0.33319113 3.0174983 6.402716 0.25111455 2.2480364 2.7215958 -3.0560942 -0.9275151 -3.4761975 -5.6893234 -4.9591565 0.65989494 -0.939367 -0.505618 -1.3568648 0.5761201 -0.40712786 2.986117 -1.582887 1.0553871 -1.481842 2.963437 0.75252545 1.2193404 -1.3213155 1.1349001 -1.4927236 -1.6660202 -4.101759 7.5193944 4.0314846 6.3047247 2.1000116 -3.2814379 2.4325073 0.36990356 -2.0697873 -0.9099319 2.1040711 -2.934827 6.494295 -2.0956166 -0.72992325 -7.8290787 -0.49603176 -0.05704193 1.1831506 -0.037387945 -1.3397856 0.06115334 -5.6661215 -0.09546999 -4.085305 -3.6523042 -3.8759365 -2.243451 3.7285552 1.2476 1.2342842 -4.126402 2.3528118 -0.4845251 -2.46613 -3.5137043 -3.5686207 -1.6305828 6.2469487 -3.6057696 2.5155823 0.26597023 1.6077917 5.472799 1.7258565 -0.34576198 -4.267251 -1.9433769 7.7372947 -5.3288765 2.3374126 4.782332 -0.764362 -0.0770094 4.6404657 1.2843863 -5.5303597 1.4300117 6.4627604 3.8166895 -3.2151282 -5.864893 -1.4620368 5.2059584 -1.6488265 -1.2480108 -0.24001907 5.32503 10.145012 -3.647197 0.063459896 0.36755958 -5.2696166 0.11975168 9.926542 -5.6939225 -11.264475 2.1846678 -3.167458 -0.04175268 2.0502076 -0.8363718 0.27749997 -8.091483 -0.22930259 -0.27731335 -3.0966058 -2.8454971 7.466585 -1.8390462 8.994236 3.3806593 -2.3385596 -3.5423052 -0.34710675 -0.3424394 5.6174364 -1.2786349 3.1984525 -2.8540556 4.420071 -1.2948039 -5.347701 0.53585076 6.849629 -0.92161447 -5.8439026 -1.4572915 2.6056333 0.8300105 -6.923143 3.448518 -1.744479 -0.56941473 6.397084 -3.0215456 -1.036693 -1.7792257 -6.043347 -2.5538335 3.4737296 0.4266554 -2.4756157 -1.1185626 0.6005418 -9.255473 0.45144066 2.6386786 0.15083809 1.0243773 0.68471855 -2.3696778 5.459345 2.2486079 -1.4228768 6.9447193 1.5100622 2.0323422 4.2978764 1.918477 -2.1205738 4.003008 -1.7977163 -3.7728083 1.5936017 -8.600571 -5.1985836 -5.0303516 -5.8586264 0.82742125 7.66537 -3.0719156 1.9277762 -3.940493 2.145295 8.812346 3.8974502 -1.4895797 -3.791766 -1.4679699 -2.564228 0.64531994 0.3153812 -1.4729257 0.10201192 -6.335527 -5.4464755 -0.019401746 -0.6506793 -2.8908312 4.247546 -0.5894464 -5.4319377 2.0188398 1.181575 5.7685933 4.813252 -1.7241535 -3.6889274 0.40727574 4.1230235 -3.2694519 0.6835363 -7.6805654 -0.8821686 -2.2468936 -5.671439 4.529646 -6.7549706 -1.6908612 -3.4095762 0.43198755 0.36848778 5.6041837 3.6260486 -2.5273216 0.9849932 8.387911 9.436144 -2.86086 3.4458406 5.419911 0.15346986 -1.1893086 -6.6964564 -7.233983 -4.231879 7.120654 2.847285 -1.6374481 4.3494835 -0.5650155 5.268785 0.65498525 0.7903056 1.5036006 5.194312 -2.4315903 3.214237 -2.2728083 1.1581961 -0.2589941 -0.12620597 4.046356	Flavone is the simplest member of the class of flavones that consists of 4H-chromen-4-one bearing a phenyl substituent at position 2. It has a role as a metabolite and a nematicide.
14680579	-1.5744296 4.024693 -2.0597742 -3.1089938 0.6672326 -7.1577373 -6.256316 3.7505379 -2.1021132 1.8802977 5.82272 -6.246876 0.14138165 8.629503 5.570858 -1.5886765 4.487656 1.0167677 -9.383816 3.9031885 -4.1509647 -4.1660266 -0.3203547 -5.103525 2.350596 -1.3907918 -1.1367141 6.4452763 -2.4237354 -3.072723 -1.4229482 -0.07044045 3.7567186 2.0784187 0.41220704 3.6148827 1.388438 2.0610561 0.26373595 -1.1109756 -1.3109493 2.2491436 1.3410711 -5.7989798 1.1941605 -2.5459492 7.798859 -3.592884 0.23227909 5.195004 6.1115456 0.5697264 3.1077511 3.4707916 -3.0553837 0.6999459 -5.2606316 -5.541545 -3.9653277 -0.043056894 -1.5738506 -1.1626672 -1.8540611 0.7223153 -1.5131785 1.6343539 0.007033944 1.5990319 -1.750202 4.552454 1.3788388 -0.14952388 -0.36084947 1.120642 -1.9083211 -3.8413177 -5.1501727 8.865624 6.3917003 7.262993 2.0306168 -4.0857763 1.2972497 -0.35400102 -0.6336073 -0.67028874 1.0209676 -2.64492 8.025826 -3.34053 -1.4917215 -7.556305 -0.918608 0.29530883 1.7067193 0.82319593 0.3867613 0.2754088 -5.6657205 0.34696025 -2.9314904 -6.04753 -5.9802294 -2.360726 5.760374 1.1864728 0.2635749 -4.7907157 2.4284341 -1.9481503 -3.5836089 -2.7709882 -3.4179716 -1.0785037 7.2761025 -4.754052 2.2570207 -0.8992147 1.7881343 7.091036 2.9439926 -0.47588903 -5.3903656 -1.5640075 7.9788585 -5.785446 3.5721326 5.046448 -2.2712808 1.2427839 3.8616667 1.5052979 -6.1200113 0.6150645 8.431539 4.721513 -2.741264 -5.6967125 0.6400092 6.6762633 -2.6504989 -1.3110831 -1.1652886 5.315255 9.598063 -5.588175 -0.7347671 0.34287024 -6.224947 0.56372654 9.695419 -4.369519 -12.586101 2.6688707 -3.116248 0.83572733 4.4065027 0.3228957 -0.37183276 -8.359724 -1.0528262 0.10474111 -2.3499322 -3.5849042 7.6428285 -2.2656972 10.414371 3.5168846 -2.3473678 -4.328632 -0.53929657 0.3262021 6.3356175 -1.9117849 1.9230173 -2.3624256 3.7357826 -0.37506837 -4.722826 2.4440866 6.060414 -1.9679283 -7.878355 -2.784328 2.89885 -0.6649492 -5.702621 3.3856874 -1.9245656 0.0793261 6.1171646 -2.4524415 0.3261751 -0.32411784 -6.768686 -2.2043366 4.649284 -0.8325993 -2.6980746 -1.647935 0.7461173 -9.7822 1.567521 3.2669473 -0.3267993 1.0918282 -0.46224022 -2.0068378 5.9265676 1.9099202 -1.5404508 7.0535607 0.96819067 0.6533536 4.5304184 1.1873356 -1.9097687 3.545963 -1.77222 -4.316884 1.871634 -8.3667965 -5.458347 -3.6347508 -5.820525 -0.17555702 8.13338 -2.628072 2.1909878 -4.755104 2.7571535 8.417387 3.5550504 -1.9217999 -4.6901174 -1.0601354 -3.1304832 1.1844212 0.8743006 -2.6893787 0.4245922 -6.45236 -5.6912045 0.53831613 0.8043801 -2.7985635 3.417041 -0.26182184 -4.01973 2.1143851 1.7330143 5.730622 3.3942356 -0.7891548 -3.7613244 -0.15684143 3.064659 -5.231447 1.2479975 -6.7431073 -1.1028636 -4.283691 -5.446639 5.325879 -7.295422 -0.72699255 -2.1107488 0.7592267 0.11780398 5.6177616 3.56776 -2.0166752 0.10298769 8.977461 9.764016 -2.536582 3.8768148 5.1189837 1.1435742 -0.55582184 -7.9630494 -7.1614275 -4.176825 7.179699 3.841838 -4.550949 3.5089755 -0.30561465 6.9689503 1.6762413 0.41723573 1.6558988 6.614397 -1.6024226 2.4088771 -4.2361293 2.7626162 -1.1601435 1.0257138 4.563708	3',4'-dihydroxyisoflavone is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 3' and 4'. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It derives from an isoflavone.
86289891	-0.044312894 7.812761 -1.3209493 -5.6529374 0.6966125 -13.639351 -4.1878147 5.690407 -0.76610553 2.9906044 3.5004656 -8.815026 -1.6536365 5.8387094 2.343776 -1.7020972 3.1114779 1.081998 -18.583221 8.084464 -8.993306 -9.590657 -2.56965 -11.743575 -5.5700116 1.7671721 0.5488023 12.862713 -4.151181 -7.696977 -0.061950788 -4.468481 0.47563708 7.747856 10.85842 6.1297994 -2.3887174 12.84534 -3.4990766 5.0396266 -6.1858387 0.2553895 0.12238079 -3.579658 -8.207403 -3.7793362 2.128382 2.2125313 0.40016225 11.785094 9.338381 -0.085433915 7.170456 3.6847854 5.836999 -5.6824183 -0.97130954 -0.55375063 -3.7546372 -1.9542487 -1.3838773 -7.8336325 2.2488806 11.847951 -2.2811043 2.447176 1.0409826 1.7237896 2.6907146 -2.8167694 -0.9102528 5.4510717 -8.85012 5.700885 -2.834731 -1.4956352 -10.703151 10.13145 4.368669 10.4531355 -8.402862 -4.020625 0.69458 6.638435 1.211304 -5.85907 5.0046725 0.6576718 13.577344 -4.8301134 -1.9191586 0.40549082 1.2992715 2.28154 -0.65652347 0.35203996 0.9737183 -1.3210518 -2.563715 -0.13164338 3.2879133 -0.88403726 -9.553807 -5.3182364 2.2902865 3.641858 -1.6675618 -4.781139 -0.32530442 8.52332 -5.5238714 -2.04572 -6.580455 -0.68121004 9.274744 -6.5830755 2.1789913 6.1942677 6.981865 10.121842 8.419569 2.0896385 -11.086301 -2.0820158 7.0949845 -17.321938 13.585122 11.553268 -5.079587 5.0325103 11.622845 -2.885901 -13.150578 9.378509 13.60359 0.95950687 0.6120939 -2.8865566 12.918077 8.648574 -8.062853 -0.73125666 -1.4689323 6.953985 17.842434 -13.486807 -5.085388 10.938562 -11.581855 3.952661 8.310631 -0.2272659 -15.797233 3.9307373 -2.382059 3.012928 12.276868 8.263436 13.89413 -7.5582957 -12.664263 1.7698306 -7.020125 -7.081605 5.0393667 -4.5180497 17.585487 10.05844 -8.395416 1.264038 2.1747384 8.173534 4.400645 0.28504896 -0.11729291 -3.1948242 12.723535 8.227633 -10.136774 -9.988814 5.552118 -1.0042624 -9.056339 0.8677811 8.157259 1.0436946 -7.2182293 0.6685449 3.5687494 5.837 10.41038 8.514168 -1.0234919 -1.6899694 -3.1657488 2.1760588 5.3728013 3.6004624 2.4028578 1.0188326 -3.6978078 -5.6421914 5.8020167 8.136191 3.2722006 -2.186131 2.3588681 -0.98215604 5.1088533 6.116281 -0.22579676 2.1529112 -1.23952 -6.0798182 2.3482628 2.6658826 -5.640303 -0.5495463 4.4562387 -5.55327 -1.5249958 -0.72395384 -5.9239492 3.7672925 -16.685497 -1.39722 -4.954427 1.9807837 -0.7854329 4.012948 2.856907 6.5887446 -1.1872753 -3.1460524 -0.29646286 0.31035197 9.71965 0.41869122 -5.9217668 -2.5187151 -1.1124883 -3.8133752 -1.0444081 -1.1029106 5.3736706 -1.0278813 1.4378463 -2.2462878 -6.6918206 2.2245722 8.217827 4.323286 -1.612828 1.9191415 -2.5752623 1.6215491 6.794773 -11.985773 -1.8967214 -1.5169222 -2.3085454 -5.1566753 -3.8933823 -1.6941141 -0.754588 -0.45398965 2.1236837 -2.6226978 7.3643146 -1.0118179 -0.14383788 -3.639851 1.8291093 6.655997 12.6793165 4.6171136 0.28102455 -3.1431112 2.2529008 -3.177243 -7.681373 -6.8078437 -2.8205757 4.2233 7.2602057 -4.9404063 0.36486566 -2.9766119 8.959314 0.18044636 6.789527 -0.88812006 13.836789 -5.457932 1.3065228 -13.596377 1.7563256 -1.5863881 4.670297 7.4916925	Ibha#22 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#22 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#22, an icas#22 and a (3R,12R)-3,12-dihydroxytridecanoic acid.
11731091	-1.0047469 6.9168487 -0.50176394 -8.895074 -5.135265 -13.4576 -9.1626215 -0.16137357 -8.461154 3.0940769 15.147495 -14.363072 3.9679332 6.3646307 2.2239587 -2.4311104 0.5120646 -2.1469865 -19.46991 7.9099054 -9.527948 -8.589636 0.80394256 -12.085171 -6.776352 1.5919152 5.017376 16.055223 -4.9865522 -9.403499 0.93608344 -7.8830075 -0.7424934 10.710144 9.263112 8.834173 -1.0306239 5.3090644 -0.6369283 5.5030036 -1.9973979 -0.47529525 -4.10992 -7.924799 -4.6214924 -3.96711 4.132533 -2.5438404 -0.6309938 9.355859 11.894685 2.2708013 3.3302114 5.4069247 3.8773625 1.806839 -0.2639839 0.019231888 -2.8890853 -5.6810675 -2.8894176 -8.231564 4.1433086 12.987413 -2.393467 2.1533947 7.147498 3.1196413 1.2509457 -0.36003822 3.201261 9.182444 -10.532951 0.10030185 -6.502689 -2.1985273 -11.607237 8.849039 6.1751213 12.373943 -5.8686023 -3.513041 -1.0953563 6.9728856 4.790098 -8.015837 -1.4493848 -0.2995084 16.944942 -1.8004614 -2.6272 -4.856626 2.469811 4.7287703 0.35752997 6.5511627 0.863099 2.6043425 -6.0160875 1.8970448 8.086848 -3.0853584 -7.41085 -6.64759 0.4727906 -0.30404478 -4.5710144 -1.0761054 -0.19160232 4.9583616 -4.209043 -9.311435 -13.97134 -3.2575908 4.303666 -2.3528516 0.43261597 8.416128 3.2697282 7.9164248 6.522418 -0.22862992 -3.4029799 -0.24182984 6.368065 -12.827472 12.749656 12.348918 -4.546475 3.1541247 10.437253 -0.77379525 -12.905997 7.383801 8.674187 -0.74648166 -4.171457 -1.5767826 14.442975 3.6325572 -5.138041 -1.266579 -3.579433 5.3162956 13.010106 -20.326546 -3.2049823 4.420485 -5.6258802 -0.055714387 0.9579732 -2.3846986 -15.790301 7.4416957 3.371384 0.71399236 5.4751267 5.8819327 7.4834146 -8.694723 -10.131953 2.4249842 -0.66518486 -9.13472 7.9841814 -2.198781 14.654644 9.803652 -7.1632533 -0.09793418 -2.3593915 13.556792 3.4109895 1.8578944 -3.6781363 -3.4935985 13.599818 8.704291 -10.043308 -12.822013 4.770933 -1.2425423 -10.6006 0.7951063 6.5574703 0.15886293 -9.243265 3.3315496 3.4472945 6.464058 6.5048356 8.086681 3.4623756 -5.10627 0.7499788 0.59258634 9.224112 0.19183639 2.3997962 -0.8481019 0.31920537 -1.1994474 4.536607 5.6846504 0.83778024 -3.2884119 0.49459726 -1.0907502 8.691409 -0.026342722 1.0622004 0.93370897 4.1035733 -2.1158104 3.174809 3.9314084 -5.5746245 1.255611 4.306495 -1.7563779 1.3782231 -0.7486296 -6.3746896 2.5667472 -13.990154 3.6770515 0.18204093 1.5585673 -6.118623 5.790663 5.8288717 10.576963 -3.3461854 -4.922964 3.9968646 -2.8477955 0.9705568 -2.9813578 -6.7833676 -3.7145839 -1.5670793 0.9317882 4.0848308 -3.2569103 3.8416765 0.83178025 -2.2630155 -2.3496366 -7.3104835 3.032727 4.4423013 5.5693717 1.4840035 4.2440143 -3.0084622 -2.4867172 5.3902082 -1.6738071 -0.2927773 -0.3873671 2.220408 -6.7043014 -6.6489983 -1.2195156 -2.1946993 4.7867503 3.9612284 1.8764287 6.634375 -2.029506 1.2338561 -9.059138 -2.0626588 5.9757266 8.757388 -0.16615897 2.12786 4.8560286 3.0181363 -0.90863115 -12.7052765 1.3803961 -5.507338 8.80468 11.226934 1.8142767 1.5021626 2.0217466 6.838471 3.5088286 7.6318064 3.2358513 7.802882 -10.846269 -1.2026186 -10.281384 -1.3958205 2.5308735 3.5048022 6.551022	Chondrochloren A is a monocarboxylic acid amide with formula C27H40ClNO7, that is produced by Chondromyces crocatus and exhibits antibiotic properties. It has a role as an antimicrobial agent and a bacterial metabolite. It is an enone, a diol, a secondary alcohol, an ether, a monocarboxylic acid amide, a member of monochlorobenzenes and a member of phenols.
45266843	-11.456881 32.22372 13.184718 -13.025758 -15.7354765 -71.45902 5.32804 -4.451519 30.868816 16.28297 10.961492 -18.516842 -28.474253 11.951842 10.838033 0.730778 22.11289 -27.012493 -80.9865 45.23618 -24.237 -68.01782 -43.05051 -22.357147 -24.039087 11.461502 20.617338 29.792374 4.1110907 -29.361263 14.504035 -23.69584 3.139781 37.208984 53.43479 11.909096 -21.075289 38.410576 0.4054565 5.0194607 -39.09885 22.98384 7.1617427 -1.874887 -16.105528 -0.7284633 -3.8479972 29.528164 -19.847593 68.07743 35.366123 -8.853192 33.419506 15.723552 43.874084 8.580782 -3.7624516 50.43835 -11.159461 -12.486357 27.209244 -30.908602 12.635272 38.762383 -29.092684 -3.9258735 31.75307 12.308029 1.7244742 -23.085363 2.44238 19.080738 -46.96727 6.650031 -1.3189626 -17.666294 -53.69577 37.477566 6.9597273 16.179152 -42.157204 -31.423798 -17.818338 16.491552 27.811857 -21.513227 28.941364 13.127247 40.283787 -2.9092262 -0.66868216 -4.1180778 -2.4859858 22.695866 -8.632123 8.825212 30.683374 4.837625 -14.083099 -16.805115 40.296555 -7.7168975 -51.852863 -15.676483 28.13696 5.997979 -21.535912 10.37932 1.5412611 29.94394 -27.810295 8.812245 2.348582 -4.581672 54.83302 -33.81321 -18.93531 26.936796 37.32821 28.90922 21.726751 15.143193 -41.396553 -14.041466 33.680576 -59.777676 53.54477 45.55085 -41.150005 30.065811 1.2989048 28.879442 -65.012665 59.40658 78.65513 3.517128 8.371505 -9.4856825 79.30393 44.983383 -25.811146 -5.5365596 8.131681 24.940504 74.99163 -49.385178 -27.211641 58.399292 -34.79632 3.8463264 12.302531 22.87144 -45.8245 17.495369 16.550026 16.262217 70.53466 41.844788 69.27715 -19.239023 -66.38525 -6.7385173 -36.74442 -4.5950522 11.584352 -13.695675 96.0164 24.481644 -47.310806 4.2573233 24.962337 38.06978 35.34056 -10.589135 -17.399542 2.7721388 71.39019 63.269043 -20.782448 -13.946233 -31.25431 -2.7843378 -42.41054 17.33601 9.990058 -0.8909372 2.576273 -15.469189 22.55607 2.8501453 33.512386 25.154947 17.094402 10.572538 8.091179 27.338526 25.240795 8.789595 14.002288 4.2877574 -0.810965 4.4260783 22.570107 46.30072 21.332447 -5.8015842 6.894536 -5.342069 4.2900577 25.808228 19.36221 -7.505663 -23.226748 -7.265015 -4.856634 27.942965 -17.619587 -6.7168627 26.662785 -12.191118 0.048892543 7.6714625 -12.563009 43.33203 -34.422047 -26.336168 -30.983303 29.33157 0.5388267 29.412457 4.7434583 13.245689 1.4154935 -1.1135551 4.8177657 -1.9508218 28.780638 2.9837716 -56.73189 -35.31017 -1.7561691 1.8846948 -4.6214085 -10.377643 32.500946 -1.8033848 -1.6735747 -18.832993 -18.578033 -3.2638814 24.99255 13.817567 -19.973856 23.709345 15.548253 20.029957 8.997626 -42.797943 -16.157928 13.430763 -22.330889 -28.629337 9.649571 -1.951732 6.951213 -12.090436 26.90953 18.691702 42.857258 -20.761108 8.012744 6.561141 -6.2047477 8.767044 55.884666 49.71522 -11.956255 -22.687626 18.208767 21.400446 -7.5991783 2.669679 11.858487 6.193726 37.839046 -30.146406 -24.181028 -3.8089213 42.315746 6.9712524 34.054108 -38.30577 72.98573 -17.07057 3.9486158 -70.82165 -13.97773 -16.881882 36.976444 23.036	Alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc is an oligosaccharide derivative that is a branched octasaccharide derivative consisting of four sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end.
86289633	3.5208323 4.407451 2.0600672 -6.463245 -0.25454396 -4.062827 -3.826553 4.0179906 -6.978777 5.264588 7.7455573 -6.390207 2.9273183 -1.6689577 -0.95291233 -4.5937657 1.1815526 5.5806994 -8.33951 -0.1650751 -3.4712427 -2.5823958 0.07514389 -11.111673 -2.9281561 6.781891 1.4434751 9.307733 -4.947978 -5.767683 -0.4453401 -5.871004 -1.5203174 5.1755185 8.863232 5.8118005 -2.6940026 11.559413 -1.410334 7.389467 -0.4533514 -9.360332 -0.5031922 -1.5898337 -8.682177 2.0402472 -1.554393 2.05153 -1.9100333 4.2818985 7.368154 4.168878 6.8222218 6.2793283 3.3074908 -6.321808 0.6606079 -1.3253063 0.56237197 -3.2155092 -0.38193536 -9.26493 -0.6579775 11.272855 5.04027 0.7968868 0.2973385 -1.4745494 4.357086 -5.756457 2.0666065 -1.915684 -4.5125 2.9963365 -2.354928 1.5236064 -1.3747656 5.8659105 2.401426 1.1628422 -5.027769 -1.3723325 1.2149624 7.808369 1.708061 -0.28661433 0.50683826 2.1180239 9.377411 -6.417059 2.0159662 5.863351 6.400795 -1.9848356 -1.1110766 -1.0295218 0.63359356 0.31203428 3.8735447 5.4552407 4.4669847 2.754669 -4.926389 -1.0186387 -8.673255 5.6229763 1.0046782 0.38164935 4.4948745 7.5283456 -4.4806743 4.1556153 -9.262347 -2.8190935 0.013502553 0.57794774 -2.995348 4.404043 6.071744 8.855012 12.6469755 1.6178833 -1.5271063 -0.22542016 5.1524515 -15.341145 6.700561 10.948295 -1.0783501 7.385815 10.448774 -7.81666 -3.771349 2.690151 6.442789 -2.9674158 4.373264 1.1867809 12.185504 1.3519452 -4.830582 1.0760828 1.4197987 4.9599047 9.01525 -14.208521 -4.09095 9.503476 -7.3205285 0.3557763 0.5601392 -0.8471506 -8.200049 1.9637012 -3.666756 2.4280975 3.277607 8.493844 13.267388 -1.3971896 -10.611491 4.258687 -3.388032 -6.4747567 7.970641 0.077826925 2.9344249 9.455959 -4.278229 6.744957 2.4429965 7.1744523 -1.0833942 2.4083724 -1.1982031 0.44590986 11.32286 3.5924952 -8.681236 -9.334561 1.7671236 2.1943753 -3.9161317 1.0154512 6.8796062 3.1689725 -3.263882 0.051864594 4.440787 8.172328 2.166477 11.87936 -1.7488282 -0.90795445 -0.3588199 3.323054 3.1542256 5.7337065 5.249705 1.6196271 -4.655856 0.34155697 3.0286713 2.368617 1.7364751 -6.639624 1.0668669 -1.3906027 1.4976457 -0.3597409 -4.761952 0.77070296 5.6747055 -9.3025255 2.807672 -3.5584447 -3.981061 -4.7536006 6.9306836 -3.4056807 -3.338601 7.337895 -5.741766 4.4662204 -16.634663 3.1339831 -5.090904 -0.92862225 -5.923532 5.6112614 1.6886493 1.5176679 -3.6726425 -4.58926 1.9176136 0.47842184 10.596909 -1.7555141 -4.810921 -1.5338681 -1.1802565 -2.283298 2.1803925 -2.2835698 1.7359943 3.5851324 0.9508887 -0.3134734 -4.1825085 9.220891 7.3433948 -0.32158396 -1.5515032 2.3002288 2.4974618 -3.7108016 7.8883805 -5.33171 -7.219031 -5.5318065 3.2900238 -5.245285 -1.9551103 -3.8887768 3.6579742 1.4934263 2.6257029 -5.655776 7.9011297 -2.752706 -5.4602175 -2.8042862 2.1796145 3.4754834 -1.1306212 10.734513 -1.5867542 -1.2696524 6.179736 -4.8960247 -6.2953744 2.0978713 -3.600235 -1.7331538 7.7460084 5.590417 1.8188963 -2.9404929 6.1644583 6.3623433 7.684151 2.7601156 4.9383154 -0.494973 3.5352392 -4.175916 4.2965074 0.59773886 3.1247947 3.5742319	(8Z,11Z)-icosadienoate(1-) is an icosadienoate obtained by deprotonation of the carboxy group of (8Z,11Z)-icosadienoic acid; major species at pH 7.3. It is a conjugate base of an (8Z,11Z)-icosadienoic acid.
16129623	-11.64541 20.767574 -10.314223 -15.103003 4.8194375 -54.649757 -17.263227 5.9933662 3.2918556 10.8455305 33.52294 -40.571556 2.0499537 60.92596 45.14877 12.961348 37.629295 -2.5951705 -72.61285 30.139265 -18.10924 -43.381287 2.4628577 -34.495167 4.611689 6.7022176 7.5223303 51.668087 -4.4015627 -3.2567894 6.386574 -11.815512 28.527357 30.683643 16.244473 6.0651646 7.0410404 13.371096 1.1749523 -21.375118 -22.691011 6.96969 -2.8003325 -35.978085 14.854352 -21.25345 40.61997 -21.966301 13.974765 58.174973 34.610622 -2.7013307 25.310516 13.780649 3.019092 21.97579 -50.546173 -7.7783456 -14.662154 -10.98494 -13.240626 -20.715807 -13.062817 17.109468 -1.6678158 -20.310076 14.700757 20.107393 -10.823869 17.978159 20.050877 -4.8998647 -4.1924496 7.210846 -5.7591405 -35.220566 -45.977432 63.733635 47.834496 29.520594 9.105934 -24.21802 -3.6971197 -7.1069465 9.130556 -15.348866 -0.5852257 -20.957674 58.236015 -21.834595 0.045083515 -34.69686 -5.9775724 1.9887801 6.328256 10.852612 14.810396 12.625355 -27.035503 -6.639432 19.96899 -48.718098 -53.60727 -5.129795 44.296043 12.019462 -10.306884 -14.639057 15.976406 -18.751192 -28.56172 -3.4989808 -3.9777565 -4.101325 52.958042 -35.3919 2.6143727 -13.566724 19.360445 39.895535 27.77394 5.3140187 -36.588657 -17.560415 46.06407 -49.468575 32.936817 30.507458 -39.52242 20.81945 4.189401 10.394264 -49.585346 -1.5831342 71.07589 39.1396 -6.047314 -21.568317 29.04161 46.025463 -22.622568 -9.989549 -1.7721329 25.422073 63.726627 -39.386707 -10.323455 10.527559 -48.9054 9.809701 48.090477 -13.465627 -85.686935 21.517584 -21.18524 18.255314 51.301414 9.070951 -4.3151526 -47.192898 -27.727194 5.8794703 -1.306415 -19.658775 39.272724 -12.983277 81.29843 28.530708 -19.45047 -37.54857 -8.125993 18.093678 44.20215 -13.101237 6.66978 -5.3590374 18.330624 12.3871155 -19.144335 32.775314 11.111505 -12.125356 -62.339428 -24.902433 20.434326 -20.10965 -19.129211 1.1179762 1.4827373 12.149519 20.065395 1.5113909 6.7810373 11.144271 -43.351788 5.2696013 27.013578 -18.869663 -6.626677 -4.565931 21.001451 -49.03246 19.422737 26.895718 -1.0472193 -13.716289 -12.207826 -13.881424 27.84084 17.111174 -4.1080027 31.070614 -7.2876635 -18.57084 9.466884 11.237643 -3.1085894 20.899065 1.1717108 -29.098043 18.762634 -50.95756 -23.006344 3.8063061 -33.30096 -25.956375 20.282734 -12.91076 8.847705 -22.763369 39.21674 42.15953 19.84063 -1.4173542 -25.414616 -1.6994125 -12.335324 8.283283 -7.9935412 -28.804796 -1.4765168 -37.753704 -33.27167 1.4600433 21.074669 -6.2421665 3.153258 -9.401153 -5.9647074 4.3532414 11.596248 48.811455 3.6914241 23.057589 -10.1312065 5.8301454 12.929083 -51.686077 -3.8555865 -14.809466 -10.110236 -30.136387 -21.1202 12.395887 -44.90265 1.9212062 6.3275027 9.450842 10.6134205 30.357153 18.714499 -18.63708 -4.2468715 54.051376 47.956284 -3.4797323 25.794374 27.494864 19.507114 2.664329 -55.896782 -32.70034 -24.93751 31.039087 40.397583 -41.68666 4.4979186 -8.867054 47.743587 12.966992 -3.8272815 -4.9593334 48.681614 -2.2138395 10.961853 -38.832607 27.006987 -31.009544 20.783464 21.467012	[epicatechin-(4beta->8)]5-epicatechin is a proanthocyanidin isolated from Cinnamomum cassia. It has a role as a plant metabolite. It is a proanthocyanidin and a hydroxyflavan.
126456524	3.419173 6.1295934 2.3756185 -11.403662 2.040684 -7.3884473 -4.4390764 8.628695 -9.231273 5.6982913 8.599076 -13.385607 3.0283809 -4.538713 -2.670256 -7.234713 -0.42535013 8.865829 -13.421747 -0.7209332 -7.2641025 -4.7307124 1.3516755 -19.835884 -3.544704 11.010854 1.0850937 14.038511 -9.528025 -9.28879 0.8015057 -7.6315575 -1.5068029 9.677699 11.306912 9.510307 -7.152406 20.392033 -2.666125 12.042815 -3.515183 -13.552131 -0.9501227 -4.3650446 -16.747889 0.5421693 -4.025933 5.3540864 -1.7488344 9.927641 10.553205 6.1121564 8.895173 9.29985 6.727925 -11.051457 2.1714835 -2.6004791 0.9770742 -4.9806066 -2.7522643 -16.902401 1.670392 19.781656 8.398742 1.905158 -0.51366186 -2.237237 6.777934 -4.1334724 0.8236637 -1.7215017 -7.919149 8.93377 -3.6679103 0.7590302 -2.0959983 9.643787 3.1189506 2.4829645 -10.3830805 -2.582805 0.81035703 11.469598 3.5587826 -0.94824916 4.3058395 4.772851 18.105015 -9.862812 4.2269483 9.884839 9.697284 -1.7092391 0.7265207 -1.9469587 2.2081254 -0.9398914 7.952032 10.099975 7.742247 6.7761793 -8.445995 -2.002779 -14.010879 8.85273 1.7114928 1.5223072 5.1869645 14.561692 -7.310909 7.932999 -13.710241 -3.206472 0.2127871 -0.5301902 -2.8500185 7.0588183 9.4070215 14.656307 17.772678 5.4497223 -7.7069464 -1.1096438 6.096763 -22.949718 11.660627 17.767323 0.46928748 10.021249 18.229631 -10.783617 -6.79472 6.3894405 10.935743 -4.7197614 6.2319717 5.008439 21.543888 0.23789789 -10.500387 1.7603543 0.8575885 7.9226646 15.956207 -23.952969 -7.8733273 15.544829 -12.821161 2.3867543 3.2147713 -0.9100232 -12.11521 4.8075356 -7.0919733 4.8613687 8.964171 15.835907 23.04984 -1.601381 -17.106186 4.2484417 -7.9202323 -11.630404 11.006359 0.67196816 9.132011 14.7827215 -8.112282 11.218441 6.3590393 13.282153 -2.606825 3.156618 -3.8942683 -1.1692822 21.096977 7.993533 -18.934149 -19.674074 3.2060742 1.7120177 -7.668634 2.9362779 11.761881 7.7532897 -4.8880587 1.0985289 8.436215 13.983006 3.8762178 20.70645 -3.7370956 -1.8094759 -0.88349605 2.504169 3.7709816 10.684196 8.301303 2.6917064 -10.612755 -0.49958235 5.3050117 5.687781 2.6584227 -11.587139 2.1231632 0.044116378 1.5352044 1.9363897 -7.2535434 0.042374752 8.10156 -15.21882 2.1696627 -2.893608 -10.331352 -4.624009 14.351495 -5.616578 -5.881262 10.955329 -9.488515 8.35546 -28.578283 4.653134 -8.549656 1.518474 -10.601508 10.9424 1.9073143 3.0362535 -8.726073 -8.671494 2.5629725 1.6966347 18.490124 -0.36419374 -7.5975647 0.3639772 -2.3728306 -3.9052782 4.413478 -3.1769364 4.04423 4.16954 3.5573041 -3.6155126 -7.565651 12.05169 10.744982 -1.9611188 -3.0518076 3.1254394 2.846957 -4.681081 11.602363 -10.441056 -10.552944 -6.9966493 3.318004 -9.498053 -1.5971247 -6.14805 8.681489 1.0986812 1.9879248 -9.751227 12.056136 -5.4184904 -8.421097 -6.323047 3.3136175 4.97351 1.08816 17.329815 -6.378708 -5.6416636 10.409054 -7.421667 -9.822804 0.39117193 -3.916128 -3.6073341 12.750362 7.4150515 2.3832085 -4.0404844 10.199697 8.541778 13.142909 3.9453137 9.297754 -1.2055652 5.2009435 -11.818607 9.0698595 -0.3314163 6.1269145 8.413177	5-[(9Z)-hexadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 5-hydroxyoctadecanoic acid. It is a conjugate acid of a 5-[(9Z)-hexadecenoyloxy]octadecanoate.
91847132	-0.43216977 17.150055 6.291885 1.9295719 4.8084965 -35.570942 2.4983997 1.8630644 20.84731 7.3927264 -1.0317185 -10.729994 -16.264795 13.4727335 7.28934 -4.117903 8.859919 -11.631429 -44.059902 20.45044 -10.962903 -25.072016 -19.910826 -9.483272 -18.32378 6.397501 1.1399224 11.376183 1.1867104 -10.337556 2.6897573 -0.916878 6.220802 16.08501 31.183447 -1.2268512 -8.731796 18.73665 2.0793278 -1.2238488 -20.491335 6.2753916 -4.5664454 0.92420185 -8.528669 1.0206856 -0.83599 10.150694 -1.7207426 32.671967 12.2038965 -5.563135 15.774438 2.10535 25.312523 -0.57048154 -6.37982 12.986306 -8.399604 -6.343729 5.811358 -12.698724 3.6624494 12.705562 -9.295293 -1.2561761 6.1622396 7.3671265 -1.0064065 -11.585061 2.0855336 10.056137 -17.13907 9.347223 1.8485651 -8.673606 -27.375374 21.448954 -2.1102345 5.34347 -14.114014 -12.619301 -8.074016 4.4755793 6.34157 -2.6854029 17.28718 5.914229 15.0880995 -7.687731 -2.7643318 -1.4358509 -0.11761847 3.562923 -4.536715 -8.6357765 16.226334 2.5971847 2.9319572 -4.0418816 17.416246 2.1825442 -22.799622 -0.44836468 14.957812 6.042689 3.0655894 2.1627648 4.626104 9.567503 -12.972894 9.444791 5.575674 -3.4078841 26.57436 -15.244578 -7.4758654 5.5294023 18.314594 13.195107 17.823835 4.901655 -25.930641 -4.9544783 8.952339 -34.52782 28.762293 14.205699 -20.171774 15.357908 2.6874852 4.8174577 -18.412651 26.993317 38.969727 7.2383075 12.176257 -3.6100338 24.82677 22.83032 -12.359507 0.54635644 6.2315083 7.299021 38.681404 -11.660372 -14.32571 31.122702 -23.756935 5.882958 19.348377 7.647162 -16.181404 4.61893 -3.6526234 14.568451 32.8319 19.263258 32.52249 -8.30195 -29.265434 1.3900094 -17.388647 -0.8810167 10.918391 -5.9864526 49.682446 12.08205 -16.400805 -0.6040578 14.803944 19.060331 14.784459 -6.9013987 -4.8712225 1.0687928 23.284254 18.255575 -3.727995 -2.7978 -18.35734 3.9172416 -16.741392 -3.0218344 5.8145075 -4.6638675 8.95447 -16.268793 5.917222 -3.4203963 12.210635 11.313017 3.8704014 10.064463 -0.14112918 14.738941 1.7216268 1.6389695 1.3507879 2.6299608 -2.0097356 -4.5696383 11.48335 21.964102 11.737669 -0.9727596 -6.250466 0.77732104 -0.7015401 15.314817 3.6736374 -3.8612485 -13.971131 -6.7282557 -9.796359 14.816026 -3.5200512 2.3290145 10.481954 -11.1236725 -5.6529684 -5.7769356 0.17761137 16.497166 -8.816606 -19.25461 -19.036654 1.5596107 8.970092 5.8503714 1.0385296 6.2339287 4.2990613 4.244464 -5.3947635 2.6895447 22.983112 -1.3730251 -21.096163 -9.847698 -6.0249004 -4.1695104 -1.2159302 -1.9252408 16.30524 2.9595022 1.6684351 -13.144466 -2.0085 -3.101216 5.6726575 5.349794 -9.586986 9.937599 11.840195 16.515999 -1.2756608 -29.328758 -11.670023 6.1020474 -12.30307 -9.757201 4.1921415 -2.4345891 7.738121 -8.899941 14.014248 7.371131 14.006747 -2.488978 0.3954934 4.194801 3.5302894 -4.193151 27.48446 26.351284 -1.746971 -16.077812 11.092109 10.991425 5.8730283 -10.460918 -0.00036263466 -1.6977502 16.758915 -17.452345 -8.368013 -8.199752 19.140837 4.2431355 6.6240845 -11.168619 28.656496 -2.547463 9.208232 -22.900648 -5.1232247 -4.6259804 12.090422 8.300949	6-PEA-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)alpha-D-GlcpN is an amino tetrasaccharide consisting of a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannopyranosyl residue, two alpha-D-mannopyranosyl residues, and a 2-amino-alpha-D-glucose residue linked together in sequence by (1->2), (1->6) and (1->4) glycosidic bonds. It is an oligosaccharide phosphate and an amino tetrasaccharide.
86583375	7.941491 15.042126 6.240051 -13.167005 2.4866433 -11.825535 -9.066532 9.645931 -12.256349 11.129047 20.70091 -13.288258 5.932505 -3.2045398 -0.71639013 -8.932466 2.6692748 13.467242 -21.147474 1.3597845 -8.77823 -5.192693 -0.47817856 -21.982803 -9.211423 12.59583 1.1175156 20.545979 -12.68804 -12.251034 0.7421365 -11.859279 -6.42521 10.165208 21.412418 12.34498 -5.11149 25.579735 -2.2828064 11.418237 -2.6674113 -18.781828 -4.1183753 -7.9224906 -20.1118 2.7113738 -0.88233316 5.9207206 -4.5441985 10.498444 19.689775 8.201909 14.655375 11.46555 10.121319 -15.435181 0.5933801 -2.2807732 -2.4761548 -7.84812 -1.1841435 -20.766521 1.4401004 25.475426 9.291953 2.83134 2.2621682 -4.1358366 12.25758 -9.537359 2.8210754 -1.7306044 -11.288657 9.186869 -4.4102707 4.8834476 -7.6634912 15.348355 5.7108693 5.9902825 -11.665922 -2.386229 2.2188056 15.852444 3.4811008 -0.9546075 6.5334635 6.978601 24.829943 -14.135902 4.784806 10.4003725 14.192613 -4.481227 -4.71188 -2.2799263 5.7138653 -1.2251484 10.829767 11.325079 11.641522 8.650032 -10.941786 -2.651122 -19.354603 8.890609 3.7746594 -1.7316694 8.760639 19.36668 -10.678933 4.987456 -20.042978 -4.157716 3.5401638 4.235084 -10.134166 8.362296 14.253488 16.78908 28.05379 3.5888033 -8.264417 -0.72726023 13.953036 -36.7537 20.095009 26.194393 -0.7143587 19.657454 22.70225 -14.085436 -9.6707115 9.815917 17.422825 -5.346362 9.776045 4.484394 27.132793 5.616931 -10.0860815 0.46391353 1.8365985 9.894647 22.630753 -31.450638 -6.4083333 25.179077 -18.300081 1.7484895 5.0129023 1.39656 -18.28662 2.718158 -7.9216337 7.573637 9.420377 22.58537 31.726358 -4.6857266 -23.078054 7.4630547 -10.667227 -13.502758 18.491108 -0.2636032 11.036683 19.89408 -13.352359 15.405983 9.117998 18.4535 -2.2438436 2.8698916 -3.671394 -0.8485523 28.975939 8.978975 -17.963827 -20.708431 1.8653125 5.2282596 -9.364048 0.93342245 14.073648 7.1923404 -4.3529916 0.22551274 10.710541 15.678274 4.5516148 28.067322 -1.997433 -1.9313887 -0.64976287 5.321803 7.271121 11.894892 9.178572 5.260803 -13.007429 -0.49016017 7.5940866 6.839576 6.6552224 -11.030625 1.5996368 -2.6453147 2.9703836 2.7359643 -10.620834 -0.77593374 11.263286 -19.15251 0.7038622 -3.3503065 -6.5727696 -7.1041718 20.03519 -6.597059 -8.199247 15.651196 -12.717382 9.545997 -35.876102 5.4937654 -13.705393 -1.5471002 -11.918422 12.335262 5.5109725 6.536811 -7.9951005 -12.046242 4.9606833 1.4391884 26.13257 -3.1652474 -12.559223 -3.325099 -0.6857778 -2.767904 6.383421 -7.4584756 5.645861 6.650249 0.30039164 -1.601643 -7.3287606 20.643269 14.429747 -0.004423186 -1.0435159 1.6400989 6.4387884 -7.066484 14.49558 -15.450343 -14.12253 -9.208838 8.010041 -10.299734 -2.1809433 -10.48889 13.149439 -0.018865578 4.906527 -9.896843 16.71978 -7.056048 -10.891643 -4.1683755 4.348037 2.4185612 3.5450428 26.218473 -5.2637153 -8.80221 15.29709 -7.025873 -8.434652 1.6242316 -10.847988 -1.8455987 18.497232 10.772698 4.325229 -9.080573 13.235637 11.4210615 15.58491 4.891663 12.648948 -3.349935 11.178922 -10.3799095 5.5163827 0.96146214 5.700293 9.141511	1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It is a tautomer of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine.
167250	0.009642571 0.0051128156 -0.26032642 -0.012313748 -1.7777531 -0.37438455 0.98289436 0.29874444 -0.74258035 1.4052994 2.638743 -1.3863096 0.6376202 0.10533518 1.0222777 -1.7501535 -0.08647406 -0.9767122 -1.8717477 0.9920391 -1.8205174 -1.4794482 -1.4479798 0.29634708 -1.540147 0.08535032 -0.7623645 -0.016445993 -0.512522 -2.056161 -0.78549814 -0.35057068 0.18592486 1.8418404 1.3567423 0.5399497 -0.74404025 -0.06535931 1.3018657 1.0313389 -0.6247971 -0.14490068 -0.4274304 -0.042885125 -0.18946922 1.4490447 1.8453374 -1.1084099 -2.185825 -0.4509818 2.450725 -0.3346287 0.6067399 1.4395813 1.4299196 1.394574 -0.094784304 -0.00983125 -1.0698318 -0.35906145 1.3873801 -0.7409877 0.68680394 0.4635358 -0.94103545 0.9524873 1.0181977 0.75236046 -1.0460395 -0.051097937 0.17054462 -0.0688759 -2.2629395 -0.40519145 -0.6867872 -1.0116191 -0.55279356 -1.3683395 0.8309442 0.4313978 -0.50470406 -0.89042056 -1.3713028 1.4790119 -0.057042014 -0.7809423 0.33308762 0.16173646 0.9841587 1.1661988 -0.1494 -0.3346871 -0.6317601 0.61440825 -0.7060361 1.0611475 2.4749212 -0.45317206 -0.07849753 0.045088142 1.2618117 -0.19127029 -0.6007835 0.3180316 -0.24902603 -0.6564352 0.2564727 0.17795487 0.5381541 1.1350691 -2.0427723 0.5786472 -0.5198805 -0.4352383 -0.06288074 0.7377274 -0.26286885 -1.4030871 0.6790413 0.72271883 0.74318564 -0.551328 -0.59732455 -0.48451066 0.4013061 -0.8444075 1.3023317 0.7939332 0.6149675 1.0959423 0.44104958 -0.122974634 -0.95858186 0.15174218 -0.30778494 -0.53009945 1.377306 -0.79236543 1.987206 0.17706819 -0.3016766 0.38370153 0.6041273 0.73139864 1.8979095 -1.0142242 -1.2491171 1.7597072 -0.10077867 -0.7812762 -0.5132969 -0.7271378 -1.236421 -0.21473515 0.87882817 -0.07313906 0.31813222 0.3422277 -0.113840476 0.24986722 0.03681214 0.55152655 -1.0127977 0.82777524 0.8192122 -1.1668519 1.9083108 1.2487301 -1.8269995 -0.49097264 0.9258336 1.1009468 0.10570299 0.18806922 0.35298187 -0.60650975 2.2987838 1.5098367 -0.028751362 -1.1687567 -0.33159855 0.54927784 -0.50596887 -0.2998961 -0.84667367 0.4419401 -1.9478161 0.9660589 0.9072867 -0.18907428 1.4963448 1.7656789 0.6163764 -0.51156855 -0.41840467 -0.09076352 1.3541973 -0.3373724 0.666381 -0.3740313 -0.9198464 -0.81973726 1.7093651 1.9800909 -0.6773428 -0.54625016 0.1575535 0.5218473 1.3232758 1.153111 -0.7066721 1.1497228 0.27820566 0.5309917 1.3338721 -0.17367657 -1.2502333 1.3153557 0.8899675 0.6569923 0.51623815 -0.85340995 -0.110268034 0.23315829 -0.9230086 -0.44489646 1.1763321 -0.9823341 -0.29542938 0.4550234 0.12944327 1.8839698 -0.31246087 0.0020120703 0.93302107 0.029315043 -1.4332553 -0.4745687 0.63456404 -0.7357424 0.9137776 -0.58141726 -0.20447409 0.23587891 -0.6738175 -0.5241575 1.3783537 0.02682903 -1.5000423 0.33554542 -0.24530438 0.584025 1.463878 1.3854457 -6.267801e-06 0.3597216 0.23728502 -0.45674354 0.62150717 -0.62928563 0.099496074 -0.047777887 -1.1474969 -0.11060085 0.09348458 -0.6523307 0.954116 1.2666321 1.9820402 -0.05515799 0.41962373 0.4439547 0.93105346 1.6987517 0.97052574 -1.3729489 1.4635142 1.3632642 0.5689207 -0.025978478 -0.38601518 -0.84753114 -2.0230236 0.7288597 2.8040686 -0.7016738 -0.49680495 0.84539384 0.31181762 1.3192891 3.1510339 -0.18960166 0.37465397 -1.2335215 0.16167359 -0.8045208 -0.9174701 1.3357877 1.6042962 -0.708457	Dimethylarsinate is the arsenic oxoanion that is the conjugate base of dimethylarsinic acid. It derives from an arsinate. It is a conjugate base of a dimethylarsinic acid.
11957576	2.2296453 8.225589 -4.28017 -3.5771403 0.2835982 -5.0222855 -10.501052 5.4541793 -5.444627 4.766518 7.1044784 -9.093857 -2.3729987 10.660955 0.45245233 -3.1015918 8.86276 2.1228073 -7.9132004 5.4868107 -5.676454 -1.790202 -6.1029644 -7.745377 0.056189507 -0.84287804 0.84571004 11.569766 -4.201664 -7.2203393 -0.94782495 -0.59354794 0.74808586 5.155063 0.055191264 2.6587677 5.264035 4.795848 -4.797415 -1.1930186 -5.522485 2.3751287 9.699163 -3.7192209 -4.970309 -1.7379797 7.7040906 -5.8403463 -0.84755474 -0.22644049 7.172876 0.027998358 3.789482 1.2145822 -7.005342 1.3574786 -2.307256 -5.09409 -5.4850802 -1.0873196 3.3479092 -0.61375844 -2.0799434 4.9848785 -2.866408 1.707616 -0.498753 -0.070353776 -0.8794173 3.4135606 -1.1386651 1.2988471 -1.8774987 0.18271074 -0.5062486 -4.851697 0.14976804 9.441988 10.23396 9.487756 1.2664481 -5.4185824 0.31267804 4.1595016 0.008947298 -6.1902456 3.1324959 -1.98848 12.865765 -4.321095 -1.4662722 -6.098614 -1.9759765 1.054473 -2.3812325 5.522959 -3.218824 -0.7285379 -9.136647 2.6058457 -3.6021361 -7.1904917 -7.6670976 -0.91620094 3.005884 5.279739 -1.064366 -6.2437987 -2.2892618 6.708707 -3.9527106 -2.0806046 -3.164689 -3.3089464 9.60689 -6.628056 2.4460936 2.5911891 1.1301023 9.080706 0.17130893 -1.1783013 -6.4226494 0.79761267 8.088079 -9.328395 9.086929 7.2700667 2.3807032 6.0519423 8.530237 -1.207059 -12.498301 4.434643 9.884738 3.8083217 -0.2968996 -1.1131005 2.931998 7.3065596 -4.633984 1.3444533 3.0816083 4.307455 9.132622 -6.7483006 -6.7037497 6.5445623 -6.3378377 1.9331617 7.3415947 -7.1069303 -8.381058 1.1937275 -1.1541665 -2.3556895 4.1159086 2.4483707 3.5783267 -6.1619697 -2.8770766 -1.8760775 -9.569532 -4.220714 -0.4033261 -5.687635 14.475417 3.62962 -4.6643634 -4.2046194 -1.4292537 -2.2340965 8.884265 -0.83981746 3.125952 -4.8024025 2.5458682 2.7662795 -9.177513 1.1109563 9.40023 2.1771264 -6.5502405 -2.0804331 5.8296566 1.1251452 -7.881407 5.8326864 -1.8776829 2.5631874 12.60198 -1.4778781 0.70209384 -4.189362 -4.7188344 -2.3298488 3.5206606 0.017516896 0.2616194 2.6269295 3.7241898 -9.633202 0.68083453 3.7986183 3.1789534 4.9732075 3.2070444 -3.4039452 6.258635 5.5073266 0.18545519 6.9860554 2.1510127 0.9818462 7.643266 0.06882824 -2.4760978 -1.0604457 -4.9637866 -1.6803467 7.5670753 -10.34719 -9.309789 -6.5288415 -7.9200697 -1.6699555 4.671766 -2.51488 2.1849859 -0.104451604 1.8269768 8.055821 3.1270547 -3.2191393 -1.232979 2.2032704 -1.6656305 2.9235506 0.60825604 -4.0920153 0.11445159 -8.2763815 -8.95308 2.6035442 -4.274892 -4.4607806 6.204235 4.998099 -8.125323 1.4332442 7.36427 8.457037 7.150035 -1.4890507 -7.412336 1.7620168 5.496984 -5.0359397 0.40673327 -8.980119 -2.4003148 -2.962109 -7.2601805 4.202874 -8.158947 -2.9252446 -2.2389011 -0.34092784 3.1436756 3.020256 2.2866113 -3.123212 -0.98782784 10.359124 13.782392 -5.6920733 -1.1699346 4.327583 -4.815663 -3.0555685 -13.296944 -6.9709005 -5.36145 4.495608 2.8054733 -4.0387616 0.68964475 -0.6108763 6.185261 0.9374148 2.6444552 0.61855006 13.739323 -3.0564208 2.045741 -9.181822 2.5241075 0.0672179 2.554467 7.45011	LY-310762 hydrochloride is a hydrochloride resulting from the formal reation of equimolar amount of LY-310762 with hydrogen chloride. A potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It contains a LY-310762(1+).
23616890	-0.45081905 4.6821446 1.9477714 -3.0899343 -3.3614333 -6.6216364 -2.1537046 1.1862047 -0.84107727 0.9682792 3.524069 -4.3813477 -1.6101925 0.9212147 -0.98883146 -0.26239637 -1.5475172 -1.1517859 -6.639842 2.6116862 -5.0794744 -4.8205614 -2.1147401 -3.80397 -2.0569088 2.1427226 1.7637618 2.0250225 -1.0891876 -4.5594583 0.13253021 -4.0699787 -1.2100605 2.5103533 3.5420728 2.811402 -1.4441719 3.1276944 -2.0022018 3.7341383 -3.0822923 -1.1034766 -0.8151948 -0.9673509 -1.9918576 1.54904 0.0067797164 2.3424513 -2.330031 3.992807 4.2234154 0.97592354 1.5056702 1.7173401 2.8860192 0.38735458 2.3250077 2.0673497 -1.4859567 -1.0836318 0.016756188 -3.3328505 2.8442862 2.9018104 -1.2774752 0.356393 3.1680436 0.31004363 -1.2773182 0.18224025 1.4157469 3.8302798 -2.611377 -0.30800146 -3.2470055 -0.705686 -2.6489222 0.5517773 0.12962201 2.1124704 -2.843414 -3.4115212 -0.27672493 1.0251797 1.8590376 -3.338683 1.9838954 3.6442082 3.6160812 0.97172093 -0.53025556 -2.4030006 -0.93217397 1.1706216 0.67007995 3.4695349 0.43819273 0.82626307 -2.6327891 0.252621 3.0783195 -0.24524713 -3.214646 -3.5403364 0.083962 -2.7340841 -2.832245 3.2749019 -0.15391962 0.3657989 -1.2652284 -3.14043 -2.0305693 -0.5518391 3.1476047 -1.3982131 -1.5553001 1.4602629 2.366787 2.2661972 2.2086382 1.1395332 -4.3988605 -0.6309581 0.5559369 -1.7134215 3.336989 5.713945 -1.7764872 0.42888662 2.4579272 1.9788225 -3.464337 1.926824 4.4831014 -0.55693275 -0.6581976 -0.92195654 6.8281713 -0.38707635 -2.1648993 -0.5676009 0.35844517 3.4083226 5.5888906 -5.0058074 -0.22039603 2.2881114 -0.2573795 0.8210157 0.5014161 0.6100282 -5.362143 0.40558293 1.665595 1.0921826 4.011446 2.525261 3.5884361 -0.9132015 -3.5436232 0.5611743 -0.68984634 -2.9598632 1.2819704 -1.207115 5.662727 -0.42703882 -1.3206596 2.655699 -0.08445531 3.9781322 1.50226 -1.5125934 -1.8822367 0.5834888 5.747229 5.323021 -1.8533043 -5.25592 -0.36502922 -0.9925953 -4.5756364 2.0259788 1.2112765 -0.84714746 -0.23517166 0.27963874 2.7463758 2.2477694 2.8145282 4.204364 0.79025084 -0.79626286 -0.123083904 1.8850029 1.9162413 1.4486523 -0.58782166 -1.6526699 -0.9289583 1.4882274 2.3648636 2.0709274 2.4021757 -0.7993454 -0.4119193 0.33922338 2.0054505 1.1415536 2.8106012 -1.1550303 -0.6305722 1.3850315 -0.0397294 1.9838358 -2.843224 -0.081452355 2.8057926 -1.3666602 -0.59676325 0.6364107 -0.117518276 2.741511 -4.4958663 -0.9849553 -1.3192228 1.9208788 -2.9465275 2.537257 0.60024035 2.2625868 -1.4760972 0.14741488 2.5487285 -3.1273084 1.7311735 -0.27971223 -2.7237763 -1.5602297 0.560158 -0.55679005 0.542422 -1.2683349 5.0675426 0.23819686 -2.0137277 0.061736412 -1.2618712 1.583581 3.6187272 2.133331 -0.5822913 3.4068153 -0.08396754 -1.3574568 1.9331018 -2.3374226 -0.29103363 1.694032 1.6374965 -2.5325897 0.492877 -0.5292868 -0.17761603 1.4207455 1.9248946 0.28631493 3.8939595 -3.1452827 1.5577056 -0.027505293 -1.8080212 1.1182554 5.4812603 4.1790733 0.21980925 -2.7935495 -0.479518 0.113325834 -0.877528 0.34547243 -0.34777856 0.63508505 5.6242356 -0.952162 -1.3699065 0.7553302 3.578785 1.4126575 3.9432163 -0.5312854 4.9574475 -5.1372695 -1.1513199 -4.776298 -2.7702017 0.30135736 3.678318 1.7530887	L-lyxonate is a lyxonate that is the conjugate base of L-lyxonic acid, obtained by the deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of a L-lyxonic acid. It is an enantiomer of a D-lyxonate.
8458	0.37010765 4.6854167 -1.7377111 -1.8909771 0.9870854 -7.2989955 -4.443457 2.940092 -0.123486295 2.417635 7.032599 -5.87003 -0.60187805 4.6035376 3.2374272 -2.1444545 -0.38809502 -0.8387976 -6.785852 3.4289968 -5.2421184 -3.7953744 0.47517893 -3.2066786 -0.9900371 -1.2380455 -0.58269596 3.455738 -3.6257365 -2.8793519 -2.607481 -0.6082984 1.2301499 3.750902 -0.43851268 5.022783 -0.58784276 4.127559 -0.0855597 0.37533954 -1.5482318 0.036631607 1.6932437 -0.7657589 -1.778483 0.6967807 6.250727 -3.014356 -2.2777412 3.211965 4.2304735 0.30282888 2.9646692 3.5807216 -0.40867087 0.9004296 -2.531137 -1.222738 -4.137689 -0.507252 1.9134499 0.3145432 -0.15945798 -1.4691488 -2.5120702 1.8584442 1.7623986 2.9222417 0.19750601 1.3254113 2.2410517 -1.6479055 0.80887955 0.45049655 -1.9149302 -3.5906 -3.5386062 4.196808 7.948559 3.595368 1.9740286 -4.6355534 -0.8769169 1.0413055 0.21972479 -2.3557162 -2.3220775 1.0676936 3.6417487 -0.07757059 -0.6773102 -2.3147159 -1.8571451 1.5502006 -0.120834626 1.9296858 4.77891 -2.2535968 -3.276299 1.883259 -4.05229 -1.2500148 -4.2351785 0.2657605 0.5878845 -0.58191425 -1.1795387 -4.5680885 3.4293637 0.6932579 -7.923022 -0.65286136 -0.13135129 -2.1112761 2.398738 -1.0799844 0.05504939 0.91489184 -0.82080424 5.690514 3.633152 -0.4254132 -4.625512 -6.7728696 5.4506288 -2.3712869 4.984026 1.4452513 -0.75162303 1.9785954 0.8661207 -2.4519777 -3.345137 2.2641883 1.5786065 1.742068 2.7815013 -5.3083606 3.071933 3.452118 -0.85756373 -1.3691767 -1.3858359 1.4707282 8.365398 -2.0611477 -2.1471272 5.1168947 -1.9994103 -0.2044707 5.088558 -4.1857934 -3.4981604 -2.4157546 -0.2542086 0.81740373 2.9174812 0.10367106 -0.112217225 -1.3202856 -1.0490983 0.013630718 -5.2902775 1.2246617 2.8655863 -2.4955134 5.1629343 2.8308153 -4.490637 -3.5697324 3.2017694 1.259844 4.772158 -2.7934449 2.4464197 -0.29259396 7.486058 4.0033255 -2.4038439 1.00907 2.2235756 2.564693 -4.10308 -1.2072392 1.0118097 2.2072425 -4.0292764 2.632916 0.21732484 -0.0524254 4.848051 2.778351 0.7215938 -0.44654465 -5.266924 -2.4477017 2.5269737 -1.0091434 -1.877184 -1.521946 -2.7607648 -7.1117067 3.7916749 3.386108 0.98329645 1.5745577 0.15327823 -1.1370574 4.0549703 5.2952743 -3.4202795 4.6294885 -0.71369827 3.440608 2.4893045 -0.8221594 -0.13187426 0.57690895 -2.077074 -2.3635294 -0.4090148 -3.5802982 -5.0308332 -1.3778839 -1.7286357 -2.6598375 7.083994 -1.9139327 2.6578302 -3.3598166 1.2873566 8.266206 1.128137 -0.13349399 -0.7497858 0.2909832 -2.0462742 1.7705054 0.0035477541 -0.009195663 1.7920898 -4.142012 -2.620888 1.2590028 -1.022576 -1.3232664 5.592404 -0.5902792 -3.7251556 1.8409197 -0.9922363 5.877445 4.849207 -1.8374848 -5.315882 -1.775382 2.4966357 -2.9532087 0.9020647 -4.9914117 1.7268612 -2.3230119 0.079274125 3.2218215 -3.8289604 -2.1405072 -0.5880896 1.9746681 0.2869986 3.9008775 2.0171719 -0.49922866 2.2932782 6.830253 7.7599883 -3.1956203 3.9349778 1.3266726 3.0677671 -1.5493919 -6.090329 -3.965015 -3.1481607 4.567895 5.5128055 -3.9123886 3.423892 -0.6105367 4.216122 0.42301702 5.093999 -0.042123586 4.491818 -3.64307 2.2895346 -1.7359656 -0.39809275 0.6492659 2.7285655 2.3205552	4-nitrotoluene-2-sulfonic acid is the arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4. It is an arenesulfonic acid and a C-nitro compound.
22298942	6.802916 5.989589 -4.5224266 -4.0035486 -6.039457 -3.8206122 -5.99067 -0.48411205 -0.6132278 8.889905 7.9429107 -7.811567 0.19273415 13.097119 2.3289018 -0.3710734 10.047708 -2.003242 -7.850229 3.397674 -6.580513 -7.328625 -9.1796055 -2.9155173 -8.330078 1.4027729 1.03226 19.225092 -1.3063186 -5.844799 1.1770061 1.9084302 -1.2738478 5.895678 12.2418375 1.3077083 -1.4465498 2.958543 -4.9870405 0.13206837 -2.8384666 0.19439754 11.478086 -3.4067042 -3.248196 -3.323377 4.1070724 -1.9425569 -2.2703896 4.9884243 6.328206 -4.0767593 4.8898773 2.305674 1.5998662 6.0640674 1.1375133 4.217449 -0.8637712 -2.0318685 5.2359195 -7.3543515 -3.4099784 10.496494 -3.5524607 -0.35105538 3.3639092 3.1133225 3.4783268 -2.8966281 -2.7474089 2.6556883 -6.220233 -2.2541945 4.8507466 -4.4393888 -2.4449131 11.997013 6.745011 2.978502 -4.096096 -1.4748602 -1.6860008 9.147161 4.105398 -6.5652413 3.13181 -6.4013577 15.738585 -6.918452 3.84064 -2.4470975 -2.4172418 1.2412182 -3.3733685 6.200084 -1.5439688 1.6944494 -3.7074077 -1.5853078 0.9280572 -10.874857 -8.963776 -0.2793877 4.3214417 5.0392485 -8.1352625 -7.056194 -4.1671224 8.348155 -8.721492 2.617834 0.3566382 -1.2542256 5.042125 -6.1239634 -2.1440535 -0.6134385 7.0155816 11.147667 4.144502 4.29081 -0.7632153 -1.3105271 7.842023 -12.543212 11.052762 6.0838795 -4.35427 9.3409 6.0897603 1.1662016 -11.864576 2.0850344 9.542858 2.0418267 4.3135085 6.179253 11.389824 9.244908 -8.000137 -0.017107882 -0.26470017 8.069533 -0.98693836 -8.058513 -6.85359 4.6590056 -5.627062 -0.521272 -6.812902 -3.836141 -10.3365555 5.030002 5.347328 -5.1147037 4.913017 5.2667165 7.511711 -4.5948024 -7.3238783 2.9992933 -7.31836 -7.045432 -10.949122 -2.4823222 5.406183 3.2729623 -4.088289 -2.1411605 -1.3163381 5.7784457 0.10305104 2.851233 -4.7919 -4.4302955 -0.044028044 10.169145 -3.7586083 1.1928496 -0.9441564 5.8403387 -7.635996 -0.6149137 6.6000934 1.5087548 -3.2671466 1.997165 2.1228895 3.8817332 6.371134 8.597133 7.3359866 -8.088321 1.4857028 2.2716534 8.810475 0.21571484 2.6703906 4.5056973 3.9691005 0.5307653 7.1639986 7.9593363 4.0074987 5.460294 4.408587 -3.1677823 1.6265082 4.604725 -1.1307069 -1.1965302 -4.3191285 -6.596651 3.8267193 2.022758 2.8132577 -4.8270054 -0.52876467 1.924141 5.646354 -4.123305 -5.4291334 1.1249859 -2.271947 -5.745275 -2.2274458 0.5150043 -1.1508895 5.109191 0.5311647 -1.3971263 4.6796575 -2.9130983 4.175728 3.1434944 3.4173026 -0.34637648 -0.123181015 -10.049772 -6.6647506 -1.8732182 -4.981027 1.3891749 -7.1480284 1.0694339 0.62428254 5.430325 -3.2626977 -3.05091 3.0771778 1.7545414 -0.0945509 2.133777 -1.5051897 5.5798717 6.531326 -3.65565 1.394135 0.77199376 -7.028521 -0.030810028 -6.472423 1.8606294 -7.322501 -1.8103633 2.6008325 -0.53406966 6.320514 0.22128825 -1.6420753 -3.4720826 -3.1792767 10.746106 6.3846693 -1.8433219 -0.78442276 0.029822297 -2.1206994 -8.604063 -14.650803 -0.85097855 -2.0873196 1.1209123 2.6792119 -8.360368 -11.124704 -1.2570596 12.2089615 5.5375795 4.539952 0.22040692 11.92194 1.0992695 -4.8014565 -13.043297 2.0601084 -2.3062665 -0.047855213 5.931232	Zymosterol intermediate 2 is a 3-oxo steroid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-cholestane.
24778935	6.963069 11.544747 5.0032916 -12.531508 5.647784 -10.634346 -6.3351126 10.138807 -9.513547 8.886975 15.857395 -13.608074 5.379987 -0.07895711 -0.98522735 -9.637486 -0.0524899 11.8228 -22.538162 0.7373661 -8.307105 -8.215279 -0.38151914 -21.002613 -9.63932 13.468231 -0.2467086 21.039865 -11.915431 -14.110007 0.42691576 -10.574019 -4.3544292 10.55709 18.09033 12.645431 -6.9705725 27.851965 -2.8429463 11.876538 -4.482775 -15.174318 -4.2205496 -7.703096 -21.279335 3.009446 -0.06688184 4.180202 -2.1086795 7.9213095 17.143648 5.1074514 14.2759075 8.230618 11.610079 -15.437884 1.2609092 -2.670502 -2.3067267 -8.988711 -1.4165982 -20.288198 2.911219 24.041729 9.210075 3.485679 1.5202806 -4.4115067 11.427752 -7.564128 0.722177 -0.39755416 -11.78512 11.305954 -2.949394 4.225066 -8.874902 12.973458 5.181999 6.229983 -11.484882 -1.7217251 0.41029274 13.2182665 2.4140308 -0.51366335 8.166865 7.3719926 24.811504 -12.314076 2.198873 10.41187 14.753775 -3.991282 -3.4053407 -0.38855812 7.8982553 -0.75643367 12.17573 12.582649 11.132926 8.516006 -8.743136 -1.5988122 -20.513807 8.338444 3.1314564 -3.7303872 9.391053 20.48171 -11.766261 6.379209 -20.473423 -3.9811177 4.8848414 6.2453766 -6.5819798 7.6607366 12.088367 16.681723 25.586292 3.8005054 -10.457467 0.19118638 10.185558 -37.987812 19.683342 26.267233 0.80849755 18.433664 21.90563 -14.413146 -9.7725 8.961819 15.818649 -2.8134286 9.260881 5.2174172 27.799082 4.0149508 -12.307278 2.714399 0.55413055 8.667489 23.551968 -30.686672 -6.027193 23.545805 -18.819304 1.5118703 6.035839 0.26469433 -19.6754 4.320474 -9.238014 8.767104 9.160087 22.1714 31.92201 -4.047759 -21.148972 8.959273 -12.282917 -14.621117 17.369854 -0.8041647 10.677629 20.599289 -11.391816 15.377076 12.606972 20.217567 -1.3541452 4.39039 -4.384327 -1.2564602 31.084581 9.283405 -19.684887 -22.271809 2.5756912 4.6057982 -10.23539 -2.5444114 14.198797 8.514394 -7.0191584 2.6711671 8.299564 15.020261 6.9990263 28.568106 -2.8064337 -3.4058897 0.31369144 2.3420932 4.842922 12.737774 7.9364324 4.4640946 -13.962594 -1.7502571 6.911996 5.836333 6.9533787 -9.931946 1.653547 -1.356619 3.6588705 3.631119 -10.293008 -1.2872363 8.215693 -17.45886 -1.1936166 -1.4163845 -8.748348 -2.0805252 21.098234 -6.054747 -7.119219 13.884378 -11.92279 8.443994 -34.328568 2.2206254 -11.948191 -0.17534733 -8.969269 11.518267 6.2616677 7.0999207 -8.886023 -12.257721 5.0619297 1.6007832 24.136408 -2.8066692 -11.877424 -2.2961226 -2.25961 -2.7642136 6.979375 -7.268115 6.6226892 6.17067 2.2377198 -2.3094523 -5.8527284 16.70277 10.680107 1.4352602 0.05457741 1.9721049 4.208133 -5.0932374 12.918167 -14.317601 -12.692346 -9.501131 6.860339 -11.32399 -2.3553472 -10.45009 15.356633 0.30646563 2.7810829 -10.930916 14.799087 -7.2449884 -10.622436 -5.1921005 6.2404838 3.9154274 4.9797115 24.52603 -6.1720066 -9.884253 13.965733 -8.581355 -7.5393486 -1.1426421 -9.235275 -2.7680297 16.572723 8.907796 5.777634 -7.135771 11.674255 9.820834 17.22102 6.5585265 12.336887 -3.8681657 11.303859 -12.56049 4.690727 4.5112324 7.1502204 10.623149	1-[(9Z)-octadecenoyl]-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:2 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (9Z)-hexadecenoyl respectively. It derives from an oleic acid and a palmitoleic acid.
6407	0.0684537 2.251532 -0.70944846 0.37411928 -1.9211109 -0.039081562 -0.6175734 -0.347794 -1.675884 0.83328605 3.7778134 -0.00958534 0.8124195 0.31255302 -0.42027047 0.6699575 2.5076146 0.42487484 -4.6356053 1.8008604 -3.1049805 -1.3975345 0.21018031 -0.53931195 -3.3137958 0.18147594 -0.71463746 3.0282063 1.221151 -0.9942555 -2.1965704 -0.6943109 3.0315514 3.3967955 1.9143511 3.0719838 2.6870787 -0.26358002 1.1888777 1.2731086 -1.5702045 -2.9891145 0.22645135 -1.9419929 -1.0178664 0.8370851 2.6308274 -3.2741787 -2.0287614 -1.5078384 1.9651595 1.046266 2.939014 0.19545268 2.5874004 4.3659387 -2.3565571 -0.45742592 -1.5742164 -0.57366747 1.3557665 0.08720949 1.6696433 2.7364326 -0.591595 1.4248769 1.5740099 1.0972238 1.0468774 -0.31466058 0.7237777 3.2543314 -1.1188798 -0.16339073 -0.5377831 0.93521446 0.83313775 0.5209933 2.381831 1.0719901 0.22726658 -0.8417293 1.4071476 0.00052903965 -0.21977755 -1.7121806 0.59386694 1.3503648 2.059561 0.76902366 0.103170484 -1.048173 0.8387867 1.3347377 -2.23151 2.0829132 0.01266183 0.3478085 -0.33798683 0.20757622 3.9753423 0.5986496 -1.0128403 -1.103474 -0.9962532 -0.20900816 -0.40061063 2.3991494 0.93808424 2.9217405 -1.6801264 -2.4814134 -1.3661555 -1.6861719 -2.0865412 1.0834215 -0.7309858 0.52728677 -0.7138637 -0.13312832 0.7971171 -2.745643 -1.7083814 -0.98640513 -0.33852494 -1.5049031 2.1337936 0.5058751 -0.14679356 1.3782504 0.86443734 -2.4111047 -3.5057626 2.7802656 1.5675269 0.7330551 1.6444094 -0.77277863 1.9758737 -1.1141711 1.2504086 0.4409097 1.1822238 1.089108 1.3085415 -3.1683145 -1.8444095 3.2600625 -1.4509052 -1.1501728 -0.051284622 -1.1327713 -1.2424139 0.16107517 1.0891963 0.54965293 2.1528802 -0.25010124 -1.8470244 0.42975938 0.83443207 0.80110335 -2.4679978 -0.1637424 -1.0338253 -1.5352919 4.1686954 2.0772111 -1.7747928 -0.97865915 -0.7366581 1.2145364 1.3178993 -1.9073268 1.6429532 -2.3706572 2.4345171 -2.3520038 0.08769144 0.573717 0.6172566 0.17704599 -0.4047081 -1.0594488 0.92892575 0.85304683 -2.580482 1.2459073 0.4216336 -2.0182798 2.7446303 1.9597143 1.1622251 -1.4182701 0.07817863 1.1124345 1.9762342 -2.6382833 -0.4389088 0.32709423 -0.24045 -1.2837653 2.1981664 0.33403412 0.95299184 0.59720016 -1.079522 -0.6255129 1.0128206 -0.32981992 -1.2966756 2.5191333 2.3832257 0.13060799 2.1272545 -0.68895787 -0.56682146 0.71552503 0.028153986 2.1432188 2.129576 -2.1078057 -0.60981464 -0.0722111 -0.4713753 -0.7880508 -0.03343873 -4.165351 1.6870774 -0.5017945 2.0339751 1.8082905 1.9152877 0.86076623 0.7012876 0.4309997 0.2333067 -0.33655217 -1.2952774 1.3377572 -0.09706703 -1.7110364 0.17712015 1.2495668 -1.4826837 -0.02108001 0.75492555 0.79511946 -3.1506329 -0.4428119 0.0005868301 1.9192386 3.1071994 0.58040005 -1.3629879 -1.3013641 1.1618924 0.35270417 1.0655922 0.11340033 0.00044348033 1.2675668 0.14050317 -1.0013344 -0.50503826 -1.5865754 1.8173952 0.10198431 1.7545223 0.33669 -0.28877664 -0.9245112 1.250245 0.6923819 3.117428 -2.235328 0.42331362 1.9353219 -1.5866374 -0.39076656 -3.4073603 -1.2501307 -3.9200125 1.0352693 0.66335857 0.7204825 -0.8469437 -1.1758898 -0.17414023 0.5922501 1.1770134 0.9714573 -0.23228082 -2.3923512 1.9601065 1.8323162 -0.09910354 4.761469 1.2153184 -1.4960645	Trichloroacetaldehyde is an organochlorine compound that consists of acetaldehyde where all the methyl hydrogens are replaced by chloro groups. It has a role as a mouse metabolite. It is an organochlorine compound and an aldehyde. It derives from an acetaldehyde.
71581160	9.849628 27.990446 6.257251 -13.51689 6.2493205 -30.451067 -8.912141 17.56369 -6.401493 21.289516 29.206898 -22.153402 4.207596 8.435368 7.239232 -11.996423 12.01891 8.317032 -45.851555 16.02553 -20.398275 -19.585268 -17.468452 -29.148428 -21.537949 15.853836 6.327971 31.210478 -13.225143 -20.331223 0.4312812 -7.5454707 -0.46207893 20.443352 33.95697 17.053917 1.6739047 33.304523 -0.58653116 11.528732 -10.651322 -12.373884 -7.538584 -9.442372 -30.287794 2.6960013 5.83584 2.876966 -5.985534 16.409246 30.763515 7.0962224 21.24277 18.731916 22.333302 -13.642668 0.65422 -0.071318224 -6.601479 -17.824308 3.8460178 -24.990088 9.651258 32.208942 0.48230994 0.006759532 6.7672806 1.8764029 11.301275 -7.5347395 5.1788845 3.938931 -24.983881 13.298972 -1.5684423 6.790627 -21.0308 19.519268 10.569457 9.10183 -14.207989 -9.023638 2.3965049 22.650557 5.5307045 -3.114578 11.129164 6.3066916 30.078667 -21.667202 -1.009654 4.2017803 18.889633 0.3978257 -8.547297 -2.8952649 13.838372 -2.145353 9.281825 10.604754 16.255436 11.710434 -18.806902 -2.8658223 -12.644953 5.3810964 1.6832926 1.392911 14.339677 32.482662 -23.421715 0.13165802 -26.21441 -8.113937 13.057146 -0.4136743 -11.48984 11.537218 21.145016 25.904001 35.36548 0.33382154 -23.38606 0.025614914 22.668869 -45.65307 39.884003 31.77227 -8.860437 33.733963 26.653492 -10.723357 -23.021688 23.368475 37.207985 -5.2855096 13.845532 1.2440288 41.929726 20.49659 -6.4209085 -4.711351 8.316919 22.621222 38.879818 -42.409397 -12.795818 39.681007 -34.12048 2.8880143 16.69115 -1.9671749 -34.690647 7.042558 -13.189195 9.593778 20.985548 32.27108 42.926353 -15.683594 -27.435192 8.072725 -25.296028 -16.903479 21.23359 -8.322351 32.615936 25.964565 -19.872398 6.0086102 7.6449676 20.946829 11.700703 -2.2190425 1.0033586 -3.7955544 40.537556 12.9367 -13.920526 -12.898229 2.5666351 0.98091936 -12.476564 -2.0930402 25.802761 5.753357 -7.183022 -6.2761784 8.851624 8.675297 18.039597 25.699522 3.5371327 -6.8937874 -2.5374131 14.369664 9.339322 3.5812583 5.7303534 1.4322002 -11.246986 -8.858635 15.8283825 15.515169 7.8103757 -6.2099576 3.4592435 -9.002007 14.141543 9.713368 -1.2748911 7.0838666 11.178697 -10.104381 5.5721335 7.7850304 -6.8188195 -0.35343146 21.17911 -7.5302835 -8.983117 4.8594065 -16.487679 12.990291 -39.051575 -2.9376996 -16.412954 -0.47406572 -6.107542 6.4959917 5.377126 14.430566 -10.519985 -12.560915 1.9285331 2.7262506 31.874912 -6.5706244 -13.957887 -10.72058 2.8821485 -2.8258948 1.1290181 -8.182935 11.756755 4.4445577 -0.06704208 -9.479125 -9.321277 14.974905 25.551828 9.513129 2.9889169 3.0846288 2.4124806 1.1695691 16.299643 -25.424149 -17.755121 -11.072734 1.8287089 -16.802738 -8.777315 -8.426653 10.524263 -2.4677312 16.00651 -4.553875 19.840862 -10.357977 -8.450076 2.4695706 13.006739 1.3600674 18.112595 23.48546 -6.628424 -12.620159 10.953172 -4.783888 -7.6515937 0.52949136 -12.467727 1.7785767 21.57991 0.60840285 2.7658782 -11.765141 18.035805 4.3142166 20.84567 -2.048523 20.649244 -6.0319133 8.849609 -19.87457 3.967671 8.881015 8.585952 10.888084	(17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA(4-).
24814493	2.9229128 8.337753 -4.4202576 -1.743757 -7.089133 -7.593163 -6.855938 -0.054054618 2.5379028 7.1001196 5.249924 -2.9918315 1.5729456 11.195562 0.32178175 -2.1154802 9.644547 -1.588905 -12.412044 4.7887506 -1.1071733 -9.013492 -7.675506 -2.1706872 -6.959732 -2.8237834 3.4407148 13.11657 -0.5965928 -3.691218 0.49059588 -2.6548562 -1.0262284 5.6838055 9.77587 0.096883595 1.2950757 4.200174 -1.4593201 -2.3492398 -0.7214916 4.4908414 5.467919 -4.558824 -1.2008443 -8.66711 0.26985255 -2.8270206 0.7941593 4.1388106 9.099547 -3.8964777 3.817031 2.1989605 3.0340993 4.211893 -3.724835 0.6519411 -1.3028375 0.38962892 2.9824028 -2.190056 -5.317959 9.806843 -3.1969018 1.9137791 4.6644387 5.548227 3.5271757 -0.20099601 1.1548539 2.8453887 -6.5049257 -0.55370456 2.4362803 -2.629483 -9.938698 11.030917 5.5896792 7.3761187 -5.5863357 -2.0703313 2.3256226 7.4662843 1.3784242 -5.919912 1.4550176 -5.194871 11.279812 -6.1128874 -1.3041039 1.3068807 -0.87379396 3.3714795 -5.839083 1.1588397 3.4030046 1.0097208 -1.0808872 -2.6257932 4.4747305 -9.476281 -9.699296 -1.0884087 4.5807962 4.234845 -2.1079614 -6.1478095 -2.2489395 3.1335006 -2.5886304 0.80492544 -1.6906813 -3.4923875 5.982875 -4.57306 -1.5276462 -0.17407376 5.7982244 5.8289332 0.8705683 0.7104741 -1.0065969 -3.377007 4.3904905 -10.32525 10.74273 1.4246093 -3.360775 7.0961885 3.9023242 0.92618704 -10.635982 4.8876195 13.298477 1.5553596 2.8429713 3.7542062 7.7686386 10.887224 -1.4784862 -2.3662553 -3.6938343 4.80289 5.3375263 -7.582809 -4.234085 5.0384426 -6.497964 -1.8529079 -1.3615739 -0.45109907 -12.426224 5.1777725 4.051733 -3.0535989 5.9605474 5.3889894 3.813007 -6.814115 -8.442669 4.828192 -2.3125572 -4.544893 -2.7050228 -1.3860178 11.742904 6.7038884 -8.091313 -3.1660829 -0.95179975 6.8368697 2.6451786 1.9143333 -3.8618827 -2.421897 3.6086771 7.6500998 1.3849963 3.6319697 -0.3600966 1.808748 -8.872062 -2.6012862 1.012517 -3.848886 -8.599518 2.2457926 3.9013767 1.0043317 4.030102 5.8218303 2.403162 -1.4536924 0.32207194 1.1170197 8.567701 -2.2140071 2.659691 5.795579 0.64610386 -4.641814 2.474331 8.795988 1.8254294 1.4526392 3.085592 -4.130045 5.5014286 3.1606092 2.7272303 0.436399 0.55180734 -6.294614 1.0576348 2.9006305 1.2405783 -2.8483877 1.0979617 1.3404409 1.1926391 -2.2475183 -2.0035598 4.2174864 -5.280806 -3.1025817 -1.2389791 -0.16126007 -0.029837385 2.524995 3.5934772 2.0323844 5.3603163 -3.0376835 1.5757699 1.4296759 1.0872108 -2.1927903 -3.6697876 -7.3063664 -3.0245285 -2.6983068 -5.4518356 -1.7080723 -0.7937258 -3.1222155 -0.22291231 0.16729671 -3.1487129 -5.689813 3.8851485 4.5378313 -3.1584973 2.4088078 1.2188784 2.7905467 3.8543732 -4.1378 0.900171 1.3634695 -4.192707 -2.9381611 -4.0800624 -3.6970766 -7.3380446 0.35238165 2.4669209 0.47569302 2.6200647 0.048851565 -0.84192014 -3.455609 -0.1270672 7.119715 1.1543119 -2.809827 0.7090515 3.4069233 0.10434452 -3.4016533 -14.933722 -0.44871908 -3.475967 4.394494 1.1847484 -5.535176 -6.71793 -0.5697235 7.9604716 3.8534942 1.6507099 -0.99746704 10.522077 1.2248052 -2.7781787 -11.100018 4.166397 -2.829958 0.6157439 7.509409	(4betaH)-5alpha-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-2-oxo-1(10),11(13)-guaiadien-12,6alpha-olide is a guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a guaiane sesquiterpenoid, a gamma-lactone, an enoate ester, an organic heterotricyclic compound and a tertiary alcohol. It derives from a tiglic acid.
70678559	14.118895 11.258048 0.7333792 -11.282399 -10.41202 -8.092222 -14.988197 1.381294 -9.93698 16.279022 26.411745 -11.306917 12.205046 17.127052 10.428139 -10.101948 19.134352 -1.4959954 -20.733225 7.5731444 -0.29454914 -15.421942 -8.275302 -9.779288 -14.886717 2.7968967 13.096036 29.196644 -4.19676 -16.803381 -1.6542988 2.1616774 -5.4910583 8.298977 25.650875 7.441321 5.9445643 1.1614778 2.0027053 1.148781 2.818027 2.158037 10.637461 -7.835876 -0.58401453 6.530139 -0.78925127 -4.4509783 -1.1221453 -1.9688367 14.920765 -1.8581134 1.5979314 4.394811 0.7939327 4.2641916 -6.582598 6.3220224 1.9674144 -4.723096 11.296622 -3.015165 -5.520936 15.560341 -4.657998 2.9911048 4.371232 6.703095 6.846466 -15.116934 10.188701 0.17338192 -20.244753 -4.5399814 -3.0577028 -4.770078 -13.481962 15.2483425 11.030421 10.702438 -7.027455 0.20819546 0.17347515 18.403343 1.7757633 -4.1735563 -8.313237 -12.239291 15.845151 -6.5121355 3.024787 0.4001518 7.862697 4.74873 -2.7524645 5.1967707 1.0516404 1.4120399 -8.801919 -1.0921704 8.910056 -14.671394 -9.511407 -0.580168 1.4099643 9.920295 -5.694282 -6.83018 3.4968522 6.422087 -6.716365 6.806462 -14.92313 -13.840032 4.776539 -9.787463 -7.1014466 9.226412 8.8681965 18.20118 12.012306 -1.9926211 14.051798 0.16040614 13.2905245 -23.757626 15.103758 7.251957 -5.03328 13.255241 3.5205238 -1.511862 -18.54962 6.793512 12.657398 -1.6148314 0.21145223 -1.5505466 22.045576 18.121763 -2.692156 0.7415663 1.0392743 7.893688 9.178075 -28.277824 -13.038954 10.283254 -7.8404303 -6.828467 -11.875285 -2.7338727 -16.71068 8.69796 11.215946 -10.544696 -3.7848203 12.007164 16.599371 -10.773862 -11.114306 12.148556 0.16844831 -7.804404 2.3078413 4.2794094 5.978255 17.457726 -10.7859955 -3.0921347 -0.31648344 19.940313 -2.3108797 9.262523 -8.456841 -0.013451368 8.184875 9.997058 -1.8955846 0.5116378 2.7076132 0.7225622 -16.433155 -3.8394623 1.3291178 -1.0896765 -18.202892 3.395462 -4.1096115 0.78117484 9.706431 12.600542 8.466813 -8.090468 12.679262 8.521508 16.84869 -9.018139 9.936771 8.257713 10.048083 4.4045844 1.7656941 6.867814 -3.8985949 -2.5391572 7.974913 -10.831744 10.926321 -2.5840895 -1.3123274 7.8370037 6.7983747 -6.4521365 9.088543 -4.252364 4.141194 -8.229885 2.5169032 1.3805332 5.347186 6.299586 -11.303459 1.3715737 -9.0173645 3.6890056 -2.8999338 1.8721418 2.8653924 8.905691 1.3933567 8.754184 5.071643 -10.172615 2.1610732 -5.7122674 -2.605265 -10.29784 -8.69951 -19.71192 -8.182205 1.6830177 -3.6552565 -4.5044603 -6.4145384 8.096074 -4.9145746 5.38442 -8.292883 4.5268254 2.8721826 5.897608 0.12799086 1.4542623 1.7501333 -1.689374 10.6419 -0.90425277 -3.2349548 -7.4636025 -4.9919267 -5.0846605 -13.618148 -2.8075883 -9.8112755 7.3166037 13.672368 2.999495 8.211963 -2.6839664 -4.0982523 -6.208516 0.26099524 9.942411 -6.2876143 3.2249982 -0.15626574 12.988664 4.1130037 -4.492243 -20.051258 13.878416 -5.584528 1.8626776 2.1545544 0.9630503 -6.4166846 2.5813613 10.240339 13.354727 5.9783654 3.9194684 6.408142 4.886024 -7.0464954 -10.614411 0.97034 3.936545 3.1815143 6.901652	Alpha-cryptoxanthin is a carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3' with R-stereochemistry. It derives from a hydride of a (6'R)-beta,epsilon-carotene.
192301	-2.0463996 2.3631575 -1.8613546 0.23110595 0.1378851 -3.1399426 0.73157275 2.00643 -0.76423085 1.2642095 -2.355015 -3.6681693 -0.17652735 -0.5988755 -1.8970945 -1.4084414 0.68402785 2.3992543 -4.739083 1.4216585 -3.426103 -3.4600236 -2.4188793 -5.3447027 -2.1631625 5.07572 0.5795323 2.689911 -2.0828168 -3.647376 -1.9250703 -2.2517877 2.2204492 5.033465 3.4917269 1.6572366 -3.3555012 4.5322537 -2.26906 2.7577767 0.30621782 -1.6344123 -1.3156502 -1.0955819 -5.813929 -0.9490484 -1.4184619 4.3477254 -0.33653846 3.3139129 1.3749331 0.12130466 2.757703 4.081148 1.8077585 -1.8429682 0.09232551 -0.6394484 -0.22477013 -1.0808885 0.17671132 -2.3548782 1.9998184 5.245094 -1.0818007 -0.4099279 1.1902015 2.6997037 1.5687481 -2.0233755 -0.07163909 3.1430922 -3.944224 -1.5722874 0.5599795 -3.2842543 -2.963058 2.983453 1.739197 2.5553443 -0.2126917 -3.2909782 0.42880657 4.951072 0.774707 0.16988206 2.5915318 2.1330342 3.8386924 -2.3878868 -0.13244724 2.6616368 1.5168514 1.2291031 -1.914481 1.8086644 0.34682804 -0.66039675 0.15995204 0.53360325 0.9327201 0.12730461 -4.505672 -1.018275 1.7089345 0.9559838 1.7276151 -0.38846987 0.45286772 6.0587883 -1.0610728 -0.2827169 -4.801938 -0.9479023 2.1257136 -1.8915706 2.819119 0.5407223 2.2157238 5.2023487 4.2512164 0.502778 -6.1898246 -1.844096 3.8073165 -7.1931047 6.565505 2.48661 0.91971636 5.4920435 5.948183 -3.768728 -3.3669157 3.4772913 7.533873 0.13653074 2.649472 0.18255803 7.858394 3.1229029 -2.9500673 -0.5388583 1.5978807 5.0568576 6.7604227 -4.4124303 -3.0137153 5.194267 -4.9149837 1.375343 1.2181234 0.5757034 -8.301058 0.68188024 -1.2875917 -0.57089496 7.768356 3.9747882 6.8103004 -3.2725806 -5.513398 1.3902593 -5.4107065 -2.5602179 2.3177938 -1.9780192 5.7509737 4.734282 -3.763765 0.06863063 -0.06380815 3.0721643 2.3044364 -0.98719853 -1.1157615 -2.2836285 6.146296 5.6705747 -3.6678555 -2.4165277 0.93539333 -1.0829238 -2.7647402 -0.84399617 5.8709455 -1.0652527 -1.278891 1.5909383 4.3247323 1.9453335 5.459557 6.4847836 -0.4585926 -0.79222155 -2.6015017 2.230876 3.2255943 3.7493353 1.6132339 0.13916743 -3.47579 -3.2355335 4.2660823 5.307735 -0.07549153 -2.4118357 1.3352511 -0.9400663 -0.005070278 1.0896882 1.1601605 2.0484698 2.26097 -4.417026 4.8663473 0.21636236 -2.8900623 -1.4101998 2.0065992 -1.9301851 0.832508 -1.15863 -3.1082404 2.053612 -9.3008995 -2.5378413 -2.7400136 0.721043 -2.5714698 1.3676065 -0.38815397 0.60798013 -2.0931385 -1.4932432 -0.15868399 -0.27855766 5.671988 0.448246 -0.83588564 -0.3851093 1.716492 -2.9503343 -1.6035331 0.09951559 0.94944656 -2.518886 0.9870838 -1.3054825 -1.5139408 1.8579601 6.212869 1.2680421 -3.4091191 3.3119195 -0.5970628 1.601145 4.650898 -6.3768606 -2.5765798 -2.114488 -0.89501834 -4.629573 -3.1828985 -0.9192234 -1.0178492 -0.07658532 2.115067 -1.2548276 4.341237 -1.4066453 -2.3767474 -0.49822208 1.4736221 2.840501 1.7618462 2.0372474 -0.5780716 -1.014115 -0.4970314 -3.8261988 -4.6427817 -1.5011432 -2.0339162 -0.4801696 5.4266863 -3.027222 -1.6077735 0.8404866 6.013245 1.3152225 3.7931466 -3.161768 5.9933076 -0.40612856 -0.20058651 -4.905579 3.1205792 -1.6937033 3.944756 3.5616379	9-mercaptodethiobiotin is a member of the class of imidazolidinones that is dethiobiotin carrying a mercapto substituent at position 9. An intermediate in the biosynthesis of biotin. It has a role as an Escherichia coli metabolite. It is a monocarboxylic acid, a member of ureas, an imidazolidinone and a thiol. It derives from a (4R,5S)-dethiobiotin.
92136115	0.58113676 5.3826146 -0.64632046 -7.497094 2.5442705 -7.0042067 -5.9254785 5.187877 -7.775077 2.56613 8.30052 -8.946258 0.8750785 -1.917256 -0.5314355 -4.5836945 1.4854735 0.8508463 -11.257103 3.4710512 -9.355227 -6.194222 -0.14453514 -12.470712 -0.5986228 5.6041665 1.3456721 8.261718 -2.6037219 -9.500347 -1.9118345 -7.061777 2.1885712 10.201839 3.0362017 7.510264 -0.87837124 10.125856 0.7543556 7.1305523 -4.5112815 -6.3256927 -0.10682139 -5.350748 -7.7709684 -0.0044177743 3.0735385 -2.9834342 -2.272495 6.641885 8.147147 2.073773 7.6152797 8.059221 5.5890107 -1.589569 1.1258563 -4.483942 -4.0571566 -1.8038487 -1.2837206 -4.606867 4.032548 9.4517975 -0.073871106 4.031146 2.3999748 0.23787613 0.9987713 1.3631432 1.1009876 2.8670094 -6.4545364 1.7508551 -5.304033 -0.694641 -1.2720432 3.1541011 7.2548475 5.529069 -3.764291 -4.7881894 -1.7070049 3.9953067 2.4639194 -2.1619809 1.5840267 5.080882 9.807268 -0.7110084 0.96521926 3.3180785 0.11371444 3.1433434 -1.0911827 2.593841 0.30648586 -0.09637135 -0.7249759 3.7794967 3.5493379 0.63523114 -7.354282 -3.300819 -4.0419426 2.4457045 0.31353104 -1.3266373 0.46818954 8.35347 -6.2874484 -2.361072 -9.367135 -2.8664665 2.1367176 -2.396054 2.8706164 6.5378013 1.3824687 8.355138 8.873383 -2.6774766 -5.89596 -2.6124098 5.6300673 -10.380651 9.649239 9.477259 1.6971635 5.2015295 12.396661 -4.512678 -10.7529 9.386763 7.9257026 1.7084405 0.5927657 -2.113856 12.307196 1.1656555 -4.2562523 -0.8125531 0.046942726 3.9490464 8.989678 -14.270622 -2.7617385 7.391171 -8.291894 2.0032744 4.683752 -2.5402112 -9.367167 2.5062473 -1.8060381 -1.806054 8.891573 2.8741562 6.905535 -4.6300654 -9.081843 0.51774734 -7.2243533 -7.1417994 6.0238023 -5.5970078 11.961726 8.834096 -8.259666 3.1597683 0.60620916 5.462337 4.2355156 1.7158167 1.1294827 -5.0516753 11.391311 4.7007666 -12.093534 -10.411855 7.275665 1.5360379 -7.063632 2.3682213 7.857786 3.1331844 -7.328029 5.494745 1.621395 5.9722347 8.844241 8.309921 -2.1032968 -0.9679526 -4.804608 -1.8322093 4.3325543 2.9436984 1.0268872 -0.9358168 -3.2407227 -8.402671 3.448307 5.137791 -0.034894608 -3.5535736 2.1772792 2.5240607 3.2032964 3.222007 -6.1010275 5.025798 7.3757877 -4.9899135 6.2593737 0.5712557 -9.05213 -2.2276218 2.6286786 -0.8594862 0.9876752 -1.189606 -8.519982 3.091628 -13.25112 0.8918437 1.5937783 -3.3676107 -3.412517 0.7536765 3.3180382 5.291337 -4.7975254 -4.0010304 1.8556707 4.5695066 6.255412 -0.71600723 -2.6116104 4.7292843 1.7499532 -2.7944543 0.4718616 0.49862018 -0.20537454 -2.637224 6.23887 1.1822515 -8.110794 3.9047558 7.634859 2.9629672 1.916651 1.7278085 -4.381213 -3.5838015 8.78732 -3.610947 -0.46132004 -7.162545 4.429355 -4.0573044 -2.0797696 -0.3369435 0.3335725 1.9275444 0.27543145 -1.6821706 7.850861 0.34222138 -1.4233173 -4.349518 6.1963463 8.118736 9.446748 -1.6944264 -1.7002327 2.49116 0.66740274 -2.2429674 -10.893585 -3.8943071 -3.5295756 2.4689863 7.01691 3.4266343 5.731917 -2.9264603 4.397385 -0.3322126 9.69556 4.375301 6.243079 -5.337586 4.1188273 -7.990679 5.1588464 3.7281172 4.8550396 4.8600817	(S)-lorglumide(1-) is a monocarboxylic acid anion that is the conjugate base of (S)-lorglumide, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-lorglumide. It is an enantiomer of a (R)-lorglumide(1-).
86583506	0.8312931 6.354989 -3.7329025 -4.120237 -5.7493496 -6.0528 -7.6509085 0.827749 3.1205351 3.0141149 4.836597 -8.41553 0.23177813 9.607089 0.24946958 -2.521735 7.2523913 0.8813417 -9.739995 4.7891827 1.3913511 -2.9718788 -4.1058154 -3.1199708 -3.7904723 -2.5352795 -0.75411505 9.20694 -4.654591 -5.310013 1.0162768 -1.2171547 0.78305006 5.1622357 4.405167 1.4195367 -2.0070899 3.1821558 -1.4745088 -0.20942472 -1.3664519 4.058687 1.4098763 -6.349871 -0.5432019 -3.6321688 1.7466419 -3.2224505 0.77950275 0.5759095 5.573508 -5.381105 1.5167836 3.1593795 -0.504155 1.0970407 -1.975299 -3.5099204 -4.132619 -2.1609132 -0.10668162 -2.7121747 -5.7386055 6.639122 -2.6833627 0.023926795 1.6464677 5.795709 -2.2208762 4.433503 1.1394099 1.2837064 -5.8178835 -1.4780209 -0.9634614 -3.3257442 -6.118546 9.580695 7.7995777 10.973471 -2.5146835 -3.6930299 -1.079222 6.3020363 0.93871236 -2.318858 2.6331162 -0.49739063 10.891403 -7.5412593 -4.7790756 0.49566466 0.73569125 0.42966247 -4.0692534 5.7639623 1.8572564 0.3831479 -0.7495032 1.5152634 3.0926523 -8.793057 -8.591583 -0.8718251 4.0469027 -0.32947907 3.6153967 -6.4502997 -3.810077 4.3260303 0.3390751 0.49037886 -4.401258 -3.150822 10.834285 -2.905993 1.1833379 -0.29736528 3.950436 4.4817696 2.0614533 -1.4776089 -4.4960246 2.0956657 3.3562331 -8.647062 9.112093 3.2591429 -0.052943468 5.2474203 5.3377047 -1.1458505 -8.486272 3.454393 12.420038 3.7894573 3.8650641 3.5774198 8.277096 9.0374365 -3.4809918 -1.4217365 -5.6479325 -0.21897328 6.8059683 -6.4291215 -5.4928093 7.044597 -4.512025 1.4924039 4.4313107 0.036819536 -13.268327 0.6713091 -1.2431622 1.2636496 6.987896 5.899905 3.240885 -5.981226 -7.1537695 1.3093892 -6.149009 -2.671919 1.6859694 -6.4792757 13.314557 5.763342 -4.7726645 -1.9949495 0.36274356 2.1437457 6.620152 -0.4187933 -1.1714073 -2.3667753 3.635656 7.0831347 -1.3733345 2.4579568 0.32338965 -1.1924831 -5.9045105 -5.4637837 1.7421129 -5.8143787 -5.2867413 7.4248166 -0.17807072 1.6713501 5.9759645 3.698018 1.1922231 -1.2089753 -2.654624 0.42042744 4.1767025 -3.7585945 1.4880642 2.8862543 0.70563114 -5.791885 0.33458608 4.947128 1.5131742 2.3597918 3.3757536 -2.0561612 4.665445 4.9072495 2.1768398 4.0982304 1.528659 0.80472744 2.3382614 1.5235873 0.91825265 2.5414932 0.4958229 2.0195382 3.5527236 -8.039251 -2.0019326 0.3755151 -8.819531 -2.622784 4.2845697 -5.7248216 -0.59947973 -3.267622 3.8303404 4.784493 1.0114928 -4.191823 1.1110342 1.9451361 2.1594667 -0.74638724 0.03499233 -2.2066777 -0.057770386 -5.568759 -6.408845 0.2746364 -0.72256565 -5.344187 2.9238014 2.5442915 -0.5990381 -2.561427 4.2691374 2.7811904 0.77032363 0.10097081 -0.60619867 2.9559028 2.393684 -5.859738 2.6451695 -3.5071726 -1.0827678 -6.078081 -5.0750833 0.0054419935 -2.8483384 1.2812907 -0.6516694 3.3669338 -0.3112004 1.5533864 0.4589293 -2.0101516 2.0135243 8.722057 6.0014687 -1.218059 2.4478738 0.66974396 -2.5957983 -3.932527 -8.69177 -3.4023542 -6.4957185 1.7030876 3.3985047 -5.324034 0.13605507 1.0269113 4.54466 -0.27625456 2.2838912 -0.5175028 10.690803 -2.4533253 2.3734856 -9.178942 2.564775 1.4247472 2.1158357 8.344714	Mitomycin B(1-) is an organic anion obtained by removal of the acidic proton from position 8 of mitomycin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mitomycin B.
638701	0.15630247 10.29905 -4.8232813 -6.650792 2.8935506 -9.223873 -18.253792 5.8172784 -3.4749258 1.965291 10.1828785 -10.0717325 -2.1543057 10.432351 1.4528998 -0.8091591 5.9181404 3.7526965 -15.714027 7.0749006 -8.493515 -0.79098463 -10.035253 -10.810048 -2.1667452 -0.09691854 -3.185339 15.116116 -4.4188447 -7.8697352 2.070135 -3.3599179 6.029568 7.205605 1.9055126 3.5742364 6.381379 4.264909 -0.14835511 -5.3100734 -8.402647 2.1430826 7.099129 -4.1954384 -4.57622 -5.2538934 9.704042 -8.9012985 -1.8758749 2.5326903 9.001632 -0.9238189 8.675744 2.1676736 -2.2313204 3.030134 -7.0401473 -3.3488178 -8.4727545 -1.659464 3.9294114 -3.0491698 -1.2016675 10.047121 -3.0793753 1.241142 0.7368711 -0.6528964 1.3285539 4.351279 -0.56972516 2.8002033 -1.6473327 1.1046804 -1.552194 0.4234459 -2.6593533 12.111238 11.177013 11.098262 -0.14632112 -5.810603 3.2900002 3.1430528 -0.73446167 -6.532059 4.8562694 0.78123724 16.743816 -6.8008013 -3.461564 -9.366186 -0.8728123 1.125245 -3.8592434 5.7552032 -5.2501287 -0.015403412 -9.203916 1.0796542 -1.3173172 -5.5141487 -10.978314 -3.746444 5.2171326 4.55493 0.92674625 -6.585816 -1.7518724 9.93484 -1.6761687 -6.9678726 -3.8232348 -3.8101485 15.204862 -6.824358 1.5932649 4.397447 5.4827843 8.022723 2.0928073 -4.763863 -9.11793 1.5257306 10.308807 -11.948224 12.956026 11.279652 3.066335 5.570635 3.722306 0.036055475 -16.64998 11.160214 15.513938 6.11154 0.73958594 -1.3769851 6.60999 7.296638 1.3111798 -0.29916137 5.005494 3.7626643 10.879381 -12.590532 -6.8297315 11.367165 -10.883187 1.494528 10.359049 -3.386364 -10.546584 0.29429704 -0.16681907 0.6729813 8.03529 3.2693777 5.544036 -7.7596407 -4.366181 -4.6605115 -14.226027 -6.664435 2.123582 -10.293397 24.061708 7.7246985 -7.903327 -4.109048 -1.7496407 -3.5895672 12.098375 -5.5315337 3.959487 -5.617941 3.1297767 -1.3948331 -8.504719 2.4520748 6.349214 1.2926109 -8.923792 -1.7002485 10.17163 1.7273535 -6.5166583 4.1949534 -4.081399 0.26900607 17.431591 -4.141047 1.0540197 -1.963334 -5.419491 -2.3944771 1.9386886 -4.855784 0.61342955 -0.59728307 6.5681157 -9.663085 1.608284 4.8923717 3.111852 5.402249 3.0240452 -4.923303 6.8151307 5.5791135 -0.58500993 5.40261 4.00531 2.50836 7.4833426 2.7572262 -0.43832502 -1.1451129 -5.000945 -0.32078487 10.966916 -18.023651 -12.243425 -7.0448017 -9.346793 -0.9539369 3.2993405 -8.087066 3.0021644 -2.4931521 0.63005704 8.475325 5.2542973 -0.7507262 -1.4314814 2.6462162 0.6118107 4.279386 -3.5234382 -1.0246431 1.5727893 -10.75079 -10.102008 2.128316 -3.8230298 -4.317313 7.728811 1.8540236 -10.817936 0.14910091 9.795982 8.770882 10.4804125 -2.1655073 -8.679513 2.3684027 4.8670154 -7.809699 -2.7014241 -10.200303 -4.0196557 -0.97442263 -6.1747494 7.372008 -8.866744 -4.8006988 -5.907799 -0.12750596 3.2096415 6.393763 2.2552178 -4.0579176 1.07265 9.264673 21.41776 -7.70749 0.61210734 4.133241 -8.917367 1.5657043 -12.272257 -10.185296 -7.5857 8.814667 3.791049 -4.326322 0.7046169 -5.523127 5.0084662 -2.252255 4.2315454 0.8458966 14.465853 -7.738897 5.294111 -9.097585 1.7272048 0.83491325 0.2943826 5.5969725	(2S,4S)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine is a 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has S configuration at positions 2 and 4. It is an enantiomer of a (2R,4R)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine.
4049425	2.2944179 3.5235133 0.92363703 -0.4029981 -3.1676137 -2.0681858 -0.26686633 0.69970614 -0.4327983 2.9678433 4.3928475 -2.0141282 0.20985395 1.2656535 0.8788259 -2.6766267 -0.35710728 -0.13780853 -2.4098632 1.3535372 -2.838887 -1.6842922 -3.3839216 0.03104657 -3.3940551 1.7352595 -1.2504083 0.4758345 -0.4113003 -1.4899982 -1.9683913 -0.5083932 1.5551863 1.9642504 2.4561002 0.47696707 -0.856574 -0.46142086 0.56666124 1.783617 -2.065944 -2.5234923 0.5346921 0.361047 0.1364964 3.2440834 1.9540455 -2.0183363 -3.97556 -3.0737169 3.7353227 -1.5431187 1.9481361 2.7867093 1.9561477 2.3520873 0.18776643 0.0478329 -1.7605398 -0.3048212 2.568049 -2.153343 -0.17244546 0.069556355 0.84155446 0.119856715 1.3567206 0.8937719 -1.5113099 -1.5137234 1.6971639 -0.3650589 -2.8143723 -1.7861512 -1.1697317 -1.4231458 0.6373646 -0.67758685 1.4848429 -0.17161208 -0.42974785 -2.8812196 -1.6338041 0.41865534 -0.5238872 -1.0537914 1.1041344 2.399341 1.3589416 0.82413936 0.086969554 -0.32975006 -0.9488704 -1.2249017 -1.8632866 1.8873675 3.0258193 -0.9027757 -0.13799532 0.95952034 3.374251 -0.9978033 -2.1323197 -0.57912445 -0.512395 -0.6242875 0.2871849 1.9380229 1.62863 1.16246 -1.9635066 0.9094988 1.0609598 -0.65579516 2.380372 1.3268405 -1.6769049 -3.7262821 1.807661 0.6616209 2.4888458 -1.6897274 -3.2199874 0.17007458 -0.3520765 -0.62623364 0.9154059 1.4170207 0.5815518 1.0477668 -0.8432347 -0.555995 -1.3514158 -1.2770386 2.1255465 0.49340746 3.7911339 -0.5009695 3.002502 -1.1792568 0.26860195 1.0756508 1.4997144 1.6745726 1.999523 -1.4718176 -1.5770144 3.5336397 1.2578781 -0.53555256 -0.2647149 -0.4266262 -2.2418633 -1.2810819 0.6214694 0.9688684 1.4600863 1.1837785 -0.74866563 1.5912565 0.40682542 1.3099992 -1.7629428 0.85606647 0.8645846 -2.5757449 3.4519546 0.45946705 -0.49400204 0.46015558 0.57980454 0.12615225 0.52589667 -1.1963513 0.90246564 -0.744456 2.2856 1.5970405 2.767361 0.40256116 -1.3238583 0.5975618 -1.519292 -1.8153737 -1.0682684 -0.50417536 -1.4002788 1.2026421 2.322497 0.12105765 1.9423668 3.5437412 0.14965895 0.17275435 -2.565489 1.4475222 2.1009977 -1.7664628 0.58814496 -0.70962137 -1.0208826 -0.21753967 2.3565187 2.5633624 0.37851402 -1.1058922 0.63371414 0.060577124 2.3198106 1.0297277 -0.36718205 2.333335 0.46906358 0.7844311 2.0688872 -1.7905985 -0.61730003 0.73165953 1.571956 1.6690438 1.6531967 -2.7441263 0.068212315 1.5919605 -1.7277149 -2.3837729 1.8585497 -2.9399219 -0.07309366 -0.6128031 -0.4794329 1.4460902 1.0348169 0.7911635 2.0141027 -0.7139367 -0.3300012 -0.7850642 1.4881814 -1.1740124 1.545148 -2.2409427 -2.117405 0.79295343 0.42971328 -0.16783425 0.98004323 1.4636453 -0.45958167 1.0496777 0.78143156 0.6278453 1.3403862 3.0337362 0.4147622 -0.14198685 0.47330844 -1.137918 0.55564064 -1.1973326 1.0069127 -0.10148001 -0.45951933 0.8786485 0.20280507 -0.8101603 1.2463279 0.91212296 2.551066 0.21748751 -0.014954701 2.7120805 1.7149352 1.6757618 2.0258148 0.74941075 3.3688638 0.44052207 -0.75580305 0.13565627 1.1322556 -1.3472023 -2.766705 -0.4816395 3.2058735 -1.6865002 -1.7029408 0.58356637 -0.2481983 1.6601412 4.256048 -0.064907104 1.1782374 -2.0489657 1.0166994 -1.182299 -0.98755074 2.2491064 3.9546382 -1.478659	Orthoperiodate(3-) is a trivalent inorganic anion obtained by removal of three protons from orthoperiodic acid It is an orthoperiodate ion and a trivalent inorganic anion. It is a conjugate base of an orthoperiodate(2-). It is a conjugate acid of an orthoperiodate(4-).
65275	-1.6433539 4.8283887 -1.7502645 -0.78666395 1.4240822 -2.878516 -5.2674484 1.6047735 0.73471993 1.8072835 3.4416509 -5.501683 1.1533777 7.504139 2.3243484 -0.9427092 0.43377668 0.69700325 -8.872055 3.0854034 -2.5440068 -0.7101257 -2.0709243 -2.2982907 -3.8505447 -0.22817323 -2.094399 3.4182036 -0.46164903 -1.49407 2.0227897 1.3855851 2.0732114 3.907582 3.8710082 1.9100106 0.74053097 1.2581624 2.960858 -3.2439277 0.61975044 1.2384378 -3.6880507 -2.1653812 -2.0033715 -2.1657114 3.2758684 -1.7329484 1.9298081 1.9267257 2.2964725 -1.2559859 2.0256839 2.6097713 0.8183941 -1.1990066 -0.22071303 -3.0255935 -4.0306444 -2.903591 -2.1874204 -0.6662765 1.3297272 2.2288768 -1.9958038 -2.0882146 -0.8319414 1.5400223 -0.8356549 2.6119425 -0.3664136 0.6691378 -4.4648576 -1.9120286 -1.4628804 1.8483366 -3.896651 3.6471643 3.2986577 4.6989827 -0.15451247 -1.8667138 1.6172059 2.2991052 -1.6536793 1.1112063 1.3926629 -0.5852226 2.847119 -2.7874424 -3.6431086 -2.8083835 0.7162947 -0.96493614 0.34300488 1.2962103 0.040663943 -0.25517905 -0.5069656 -0.7222055 -0.5610685 -2.160275 -3.203523 -0.9983772 2.4265015 -0.47816423 3.031049 -1.2418997 -0.1841414 2.4949396 -2.074817 -2.5465553 -3.4214692 -2.6487997 5.7634754 -2.6396308 3.1895852 1.8619426 3.53684 3.283804 3.442277 -1.3087327 -5.621621 0.0824662 4.912058 -2.2075076 7.846331 1.5825523 -1.0374662 3.4018657 3.5585752 0.38578632 -6.110999 2.501116 7.19554 1.3902135 -0.012317821 -1.8012753 4.736704 5.745535 -1.308382 -2.6934056 -0.87695277 4.659419 3.589304 -2.5459952 -1.9400219 2.91627 -6.942435 1.3594787 3.8920755 1.292026 -8.807951 0.277071 -1.444775 -0.53368986 4.6692615 1.1048402 2.2122457 -5.6471786 -0.30400628 -0.08616424 -4.3325896 -1.7096667 3.410678 -5.271824 5.255839 2.6368778 0.6435534 -0.56158507 -0.71519434 -2.214785 4.2279015 -2.6003573 2.750114 -1.2157261 0.24461992 -0.29138416 1.3434942 0.25680238 2.2035294 -2.0442386 1.343234 -2.5187926 5.675049 -2.5778446 -2.0087893 1.9330074 0.5099732 -1.3362513 6.653807 -0.4343819 -1.5164752 -1.7400421 -2.1749744 -0.17348754 -1.8695507 -3.758479 -0.06555854 -2.2558098 4.1827154 -3.7145352 2.5312285 1.5941718 -0.27777234 3.0864768 0.17880562 -1.2209449 5.37421 2.373336 -0.73763347 5.4565344 3.3710322 4.664704 3.3700213 4.276014 1.2684944 5.108889 -2.0048547 -0.42547762 1.6593809 -10.230414 -2.6075737 -0.25247192 -5.010668 -1.2767006 3.3836167 -5.3431892 2.3424268 -3.0823693 -2.2958 4.258607 -0.24562465 -2.9038277 0.3417148 1.9787301 1.4729235 -0.39512998 3.2673874 0.43805328 1.5366162 -4.1236315 -2.1316023 -0.6793709 0.80009556 -0.50373983 2.1204488 0.4759954 0.8325605 0.58205825 1.8611001 1.0853227 3.3379183 0.9980635 -2.1734893 1.6396458 1.332085 -6.1845417 1.3198875 -2.8623528 -2.1935792 -1.7428858 -4.3402357 3.753697 -2.765844 0.8053099 -1.243998 2.113386 0.65735865 2.2768712 0.14498277 1.2776453 1.4647386 2.6552672 6.615406 -4.1527004 4.573521 -0.18006337 0.028669596 -1.4585818 -0.86395943 -3.1702707 -1.8080425 2.9210813 1.8957984 -3.1661973 1.6891689 -0.20442471 0.47006518 -4.5741754 1.1837404 -0.4841099 2.5026617 -2.662028 -0.028425071 -1.9114751 -0.4725788 1.7765039 -1.1285145 0.31504285	6-O-methylguanine is a methylguanine in which the methyl group is positioned on the oxygen at position 6. Formed in DNA by alkylation of the oxygen atom of guanine, most often by N-nitroso compounds and sometimes due to methylation by other compounds such as endogenous S-adenosylmethionine, it base-pairs to thymine rather than cytidine, causing a G:C to A:T transition in DNA. It has a role as a mutagen.
25240360	7.3126726 11.429236 5.5372396 -18.189991 4.0143476 -11.5453 -8.578482 14.578516 -13.701623 8.867293 14.974506 -18.788076 5.1666946 -9.891248 -5.266156 -10.818044 -1.8444204 16.394821 -22.167154 -3.2148292 -11.754887 -6.358553 2.9844682 -31.740387 -6.011737 17.819822 0.74077123 21.695581 -15.706683 -13.785207 2.7995934 -13.252117 -3.8652709 13.755233 17.375452 13.742311 -12.724481 34.868595 -4.406999 18.487272 -5.950578 -21.906809 -2.0542557 -7.9221344 -25.252048 -0.9589378 -7.166645 9.661194 -2.5766196 16.20619 18.735676 10.304936 14.53252 14.269959 11.831757 -18.777714 3.9715483 -4.505075 0.88084775 -7.0209627 -5.491531 -27.171228 1.1909665 31.926699 15.354527 2.325983 -1.3040097 -4.117407 11.875757 -4.8525963 -0.751812 -4.732843 -12.491422 15.650569 -5.979538 1.217922 -4.043767 15.956175 4.281405 4.5413613 -17.119322 -3.8876464 0.97341937 18.187336 5.965941 -0.069567375 8.488797 9.288378 30.965778 -17.21982 7.662406 16.642483 15.36313 -2.6812139 1.4039749 -3.669773 6.0262184 -1.6120963 15.546928 18.336754 13.502041 11.036778 -12.2932005 -1.6173372 -24.871538 13.338824 5.359627 1.2509651 8.485328 23.724241 -10.356918 13.928326 -21.645782 -4.1635275 1.7886344 0.37128308 -5.3185782 10.205492 15.764399 22.63937 29.672565 8.242838 -14.727762 -2.6191359 11.024399 -38.860695 18.532232 27.92974 4.9389563 17.900013 29.474783 -18.496864 -9.79067 11.689168 18.485197 -5.7918816 10.9361515 8.991625 33.072197 0.6593789 -17.649168 2.8325195 -0.3797156 11.234862 27.53662 -39.331104 -12.498144 27.167704 -21.119314 3.647016 7.635725 0.5246704 -17.07504 6.8386574 -13.708192 9.709977 15.07996 27.146042 38.92196 -2.8800864 -27.71968 6.0167007 -14.536578 -19.31414 19.445545 2.7785757 15.124422 25.116566 -13.627826 19.681353 12.30101 22.13039 -5.0607386 4.1756883 -6.5817556 -1.7548233 34.692566 12.667764 -31.89756 -32.220726 4.0748367 3.8333962 -12.130787 4.160877 18.15175 12.0356455 -5.982552 2.8643854 13.181318 22.732141 4.78994 33.58949 -6.178799 -1.377205 -0.91071224 2.0497606 4.4702926 18.855648 13.262127 5.3443737 -18.711182 -2.304706 8.462235 9.31068 4.4779887 -19.260387 2.9286005 1.3202602 0.13634627 2.975861 -12.9605875 -2.288562 14.989237 -24.61846 1.3113947 -2.8535483 -17.08913 -6.6312046 24.207386 -8.185481 -8.962195 17.205076 -15.524008 13.034846 -47.38304 7.4762497 -13.108359 1.4748038 -17.397825 18.043486 2.8384283 5.759982 -14.293594 -14.701595 2.9716372 3.5074089 31.269861 0.04735555 -12.1615 1.6287417 -2.7254841 -6.9606533 9.075869 -6.482395 6.937905 8.400333 7.1023464 -5.593432 -10.010541 20.759785 15.701294 -3.5116966 -4.2762747 2.6164775 4.752515 -7.97602 16.380802 -19.246979 -17.13993 -11.237848 5.5450506 -15.204395 -1.3661103 -12.236834 15.551949 -0.6790384 0.19268923 -16.620247 19.269619 -8.730751 -14.050855 -10.462722 5.044683 7.5471096 1.68835 30.14328 -11.444641 -11.874159 19.560625 -10.766921 -14.03447 -1.7790632 -8.680571 -6.187209 21.898348 12.935051 5.603002 -6.1136465 16.250717 14.809098 22.130419 7.298705 16.30477 -0.2834337 11.201488 -17.844679 15.11201 -1.7824848 9.974017 13.771986	1-hexadecanoyl-2-octadecanoyl-3-[(9Z)-octadecenoyl]-sn-glycerol is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, octadecanoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 52:1.
51358136	-4.191009 4.842343 0.0069849193 -3.1963959 0.5777388 -15.004259 -4.969431 2.7960086 4.6884727 2.0119555 7.0534735 -10.468463 -4.03836 15.754058 9.874778 -0.46365649 7.7699757 -3.0719259 -21.359108 8.857021 -6.951887 -11.690343 -2.7035017 -7.2681985 -0.76767194 0.71348614 -1.5855778 9.062835 -2.52553 -4.6130733 0.13962385 -0.83694 5.8021717 6.9634585 7.1169996 3.818272 -1.2446313 5.584421 2.3586705 -2.2134013 -5.9576983 2.3309364 -2.5511954 -7.1906147 2.1995661 -1.9744391 8.544708 -2.071777 2.7024703 15.809916 8.792377 -1.2350644 6.0646195 3.0811355 4.2228503 2.910781 -8.826408 -0.8482944 -4.3915076 -0.7842572 -2.0372787 -5.4786944 -2.3682077 2.2786145 -2.3773265 -0.90971744 2.3528764 4.421567 -2.1234233 1.673732 4.4608397 -0.21608293 -4.6642547 3.1616738 -2.8845975 -7.1715455 -13.549225 14.923191 7.511045 8.365659 -2.1793196 -7.071382 -0.8341134 1.0400187 3.0616763 -1.9642855 2.5639312 -2.0085762 11.998938 -6.238662 -2.2879927 -7.9957037 -1.2703246 0.15297836 2.1624641 -0.9953139 4.188734 2.0818055 -4.2129297 -0.8615098 2.623404 -8.400603 -11.668387 -1.2438523 9.937677 3.351209 -0.92108524 -4.012319 2.5935674 -0.17852834 -7.9529266 0.71402556 -0.20086312 -0.9931736 13.2177 -7.968625 -0.48598292 -0.41131788 7.0970664 9.559885 7.901774 1.4590904 -9.05736 -5.0213084 9.733636 -13.387469 10.38813 8.290653 -10.817768 3.939308 1.5920451 2.7663596 -11.703888 4.8389397 18.584534 8.513181 -0.6494273 -6.002694 8.235419 13.120668 -6.3562365 -3.0593011 -0.4322567 6.5329065 18.098413 -7.5720897 -4.041252 5.458009 -10.824648 0.805853 12.849073 -2.2654984 -17.549006 4.0077233 -5.581324 4.5700474 12.092169 3.8601205 5.4483275 -10.473275 -7.9747496 1.8778566 -3.9207966 -3.6630244 12.481245 -3.8448777 20.7089 7.2378435 -5.573851 -4.7778325 2.9404347 6.9397106 8.522354 -3.1844115 0.89937854 -0.4782823 7.8854394 4.186965 -4.827269 3.9838552 -0.05637428 -2.1336856 -13.645492 -3.6155224 3.458433 -4.2292476 -5.391 1.217622 0.0021346305 1.1213241 8.243464 0.6285751 1.5989391 3.4082546 -7.238522 0.82448196 4.1196594 -1.4784878 -1.8598969 -2.0011754 2.0799792 -9.023254 3.75877 7.5856795 -0.49303335 -0.34086508 -3.2404523 -1.8537668 4.5301037 4.4512 -1.7144886 5.4859867 -2.6998782 -1.01406 2.0094326 4.5042534 -1.3437779 6.043972 -0.38077444 -6.6859436 1.1290988 -9.887216 -5.4975095 -0.2946101 -7.0116105 -5.0549726 4.667801 -2.8895967 4.510778 -5.278192 4.2151337 10.407225 4.6652455 -2.1138546 -6.665436 -1.0577304 2.0028431 1.3479855 -4.9590583 -4.988866 -0.7208509 -8.016256 -7.1670303 -0.44913405 5.2637334 -1.1894622 4.9199123 -3.1009114 -3.6401982 0.06596443 2.8511753 7.856148 1.5836577 3.6523027 -1.4133285 3.254056 3.1844375 -10.920468 -0.64555675 -5.2076807 -3.1790037 -6.1237626 -4.9673185 4.9920735 -8.287444 -0.9116676 1.2977962 1.547727 4.2612815 5.674565 4.976383 -3.9466825 -0.64104927 11.832483 14.626739 2.7881484 4.203593 3.1781437 4.604014 0.87046367 -8.719233 -8.926037 -3.7524207 6.915348 8.9049635 -7.5963383 0.40302393 -2.5061812 12.627307 3.9478436 0.620358 -1.3727812 12.923766 -2.8546472 3.9195266 -8.483196 1.9193016 -4.650731 4.3450956 4.8299026	Luteolin-7-O-alpha-L-rhamnoside is a glycosyloxyflavone that is luteolin substituted by a alpha-L-rhamnosyl residue at position 7 via a glycosidic linkage. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, an alpha-L-rhamnoside and a trihydroxyflavone. It derives from a luteolin.
90657146	0.14687654 4.8123913 0.8454491 -7.6472325 0.53909886 -9.475277 -5.8852377 4.004701 -4.722988 4.16501 11.720812 -12.520583 3.0336425 4.270316 3.2682722 -3.906236 2.3632176 4.820028 -15.022113 4.8936787 -4.5009794 -5.4518714 1.8635708 -15.441034 -3.8772612 5.641293 1.6866022 14.780943 -6.6704254 -5.749399 1.8390385 -5.210358 2.3044934 7.964922 7.074749 7.2459226 -3.1883104 14.089725 -0.26332453 5.4479446 -2.5181727 -3.6984882 -2.1853588 -6.8140965 -5.155003 -4.3704653 1.0544252 -1.3238063 0.7283319 7.851321 10.075167 1.4599105 5.0735984 6.9410505 3.7877476 -4.479925 -2.4155288 -1.6753675 0.097457275 -3.896603 -4.477471 -9.230321 -1.9295682 12.96105 4.403253 -1.189329 0.6646586 -0.9745908 4.6197457 -0.514004 2.9357512 -1.8074925 -5.200035 6.2820673 -4.514442 -2.4397755 -8.088966 11.983664 5.875039 7.479646 -6.652896 -5.7250137 -1.064069 5.5759826 3.3753498 -1.8580358 -2.9626255 0.3017932 16.43514 -6.5966525 -0.21160823 2.791865 6.366599 0.35027522 2.6869109 -1.4879351 3.6856792 -1.9804993 1.6321802 6.090125 5.878241 -1.1575712 -7.9725027 -2.9459612 -7.016429 6.808057 1.4040067 -5.006253 5.097718 8.048346 -5.1461163 4.013324 -10.715072 -2.4057686 5.540916 -2.0939705 -0.26319718 4.828688 4.6603594 11.044219 12.55945 2.1054068 -6.8385324 -1.8871073 7.239753 -17.752913 10.222174 11.062425 -3.1190615 6.0818386 9.930855 -6.4957104 -8.873733 4.092916 10.597757 1.9027237 3.3724334 0.5505117 14.657534 4.426515 -7.8043613 1.4613693 -1.682354 5.4952817 14.48226 -19.562178 -6.970359 9.641374 -8.780554 2.6419497 6.6452775 -1.3477337 -12.788574 4.596131 -5.325804 7.0722895 8.324857 9.012076 14.72545 -5.0620737 -13.36191 2.4610145 -4.613211 -7.1010437 12.637588 -1.7158002 11.022246 13.393835 -6.3849874 3.9312348 4.9418697 9.666838 2.2262793 0.4355382 -0.42360073 -1.4674491 14.597483 6.3466825 -13.636406 -9.838433 4.0945354 -0.9930911 -9.63859 -1.644386 8.532427 2.0511024 -6.928769 2.2159064 3.4835978 8.665477 4.6385107 9.456107 0.22679922 -0.7249511 -2.547404 2.4050748 5.309359 3.3933382 6.1404977 1.1421748 -5.458631 -2.4390614 4.990719 6.0318985 0.66984636 -8.461622 0.10382947 -0.47675914 3.1487164 2.0850997 -5.154119 2.1587565 5.54779 -10.3727045 4.4837723 -1.0834706 -7.1383452 0.11762172 8.221718 -3.0507889 0.3667107 3.1280043 -10.013931 5.12773 -18.073904 1.4809686 -0.6109481 1.0884106 -5.409378 4.5396147 2.6608145 8.350313 -5.4650927 -6.1546564 -1.9878056 1.1007699 7.6511354 0.22411785 -5.7366977 -0.7376586 -0.43211836 -4.463274 1.3609492 -2.8365936 3.6930575 2.1992807 2.5927148 -2.3824494 -4.9694166 6.4695435 4.917755 2.1873262 1.7747574 1.8239727 -1.6672331 -3.6289577 5.8709946 -9.688167 -4.6894536 -6.8698807 0.22025155 -10.115395 -3.7945008 -2.5540445 0.8269533 0.9334955 0.5784069 -4.583989 4.9807553 -1.54237 -4.3057942 -5.844002 3.7747762 7.827181 4.268479 7.936445 -1.8079503 -0.47445863 7.0441 -4.062052 -11.5247555 -2.5471768 -6.786099 0.78803074 10.455659 0.6044234 5.4692364 -0.78072786 8.337132 5.0236025 7.402157 2.3729782 8.467149 -1.234139 4.687944 -8.461998 4.751884 -2.0602043 6.800992 8.847119	16-sinapoyloxypalmitic acid is a carboxylic ester resulting from the formal condensation of the carboxy group of trans-sinapic acid with the hydroxy group of 16-hydroxyhexadecanoic acid. It is a monocarboxylic acid and a carboxylic ester. It derives from a trans-sinapic acid. It is a conjugate acid of a 16-sinapoyloxypalmitate.
3665457	-0.054779027 0.6133217 0.03474091 -0.20819063 -1.1091863 -1.7921085 1.0453683 0.4352734 -0.51245844 1.9886813 3.248019 -1.5558162 0.48735496 -0.5203074 1.52096 -1.7277929 -0.25695756 -1.3832655 -2.6109977 1.6141297 -1.7884454 -2.0239177 -1.7198514 0.12567706 -1.2996036 0.42835355 -0.5946989 -0.8300397 -0.62959456 -1.659483 -1.1839781 -0.37570548 0.83247316 1.7165904 1.079149 0.92384744 -0.93456304 0.123731494 1.7985169 1.7123162 -1.1644123 -0.63838536 -0.67275023 0.53399634 -0.06924176 1.8884184 1.9154124 -1.2418833 -3.3939219 -0.29382157 2.6170027 0.05866 0.93995535 1.7394073 1.8824217 1.8735503 -0.4462798 0.8918537 -0.9744569 -0.27497733 1.8755391 -1.1853378 0.6962342 -0.30261678 -1.0372319 1.450828 0.9978869 0.67866385 -1.4918163 0.57462645 0.62012964 0.105927266 -2.1064909 -0.034838967 -1.1391335 -1.279135 -0.5285219 -1.4845755 0.8578724 0.54456437 -0.75229645 -1.58639 -1.8566103 1.2027845 0.10962603 -1.1203033 0.34967372 0.9139295 0.77750605 1.8442075 0.19780648 -0.71129704 -1.0623037 0.90853626 -0.48836356 0.6188636 2.7582266 -0.9610728 -0.64159167 0.546968 1.7037373 0.30652583 -1.4299214 -0.18369599 0.6066269 -1.0511192 -0.099681094 1.0589854 0.94096506 0.6619625 -2.6420522 0.9384939 0.5525785 0.099917196 0.42211777 0.4067821 -0.6110901 -1.6686423 0.59149486 0.9420985 1.1881567 -0.8229976 -1.6082492 -1.2578604 0.4887538 -0.07796458 0.758438 0.93612015 -0.1969318 0.84248036 -0.2644213 0.39134756 -0.65789753 0.39069328 0.4685386 -0.62931216 1.7353944 -1.7720505 2.3918703 -0.2797889 -0.44197506 0.49639216 1.3107941 1.1213912 2.763267 -0.7519188 -1.2831554 1.9350983 -0.041807674 -0.5031701 0.34295717 -0.59768134 -0.90901446 -0.174006 0.4773462 0.62857556 1.613692 0.30963096 -0.33959484 0.44307533 0.08843196 0.54824674 -1.2167661 1.6822512 1.4196842 -1.3207299 2.7701042 0.81102586 -1.6334409 -1.0822692 0.74086136 0.8926125 0.8598474 -0.5049975 0.4729239 -0.13834393 3.3062966 1.6391573 -0.36386335 -0.88169885 -0.7835573 0.1657718 -1.2794207 -0.5114549 -0.66400295 0.63775 -1.3178465 0.31426278 1.1043165 -0.37371346 1.6957694 2.1148877 0.8566301 -0.23312427 -1.403769 0.96495795 2.1164472 -0.40951142 0.5479727 -0.9113017 -1.3461561 -1.5123398 2.0914652 2.081328 -0.5188141 -0.93240315 0.27072993 0.79278684 1.4607693 1.7241433 -0.8934182 1.7469475 0.030772138 0.80909395 1.4932421 -0.23236918 -1.6989975 1.404145 1.3706098 0.4673598 0.48341328 -0.9840442 0.2938283 0.776277 -0.8797317 -1.0941169 1.3794408 -0.6395442 -0.07539543 0.29248965 -0.21237698 1.9371883 -0.3685666 0.9466001 0.4113261 -0.32429504 -1.6634569 -0.14056113 0.3619863 -0.7213376 0.884019 -0.8953318 -0.54500186 0.34812012 -0.15191445 -0.46115893 1.1185684 -0.3067466 -1.3925638 0.8441272 -0.10574579 1.1615969 1.2348486 2.1559746 -0.14982887 0.35710365 0.3590618 -1.267431 1.0403744 -0.08023156 -0.1440289 -0.40281716 -0.588902 0.064204484 0.17465593 -1.3871458 1.3731356 1.7672335 2.4659305 0.29463077 0.66120625 1.0653384 0.70151895 2.1407983 1.5356447 -0.37818977 1.653901 1.1367437 0.7924273 0.10645027 0.2702728 -1.2571317 -1.9466393 0.6635228 3.611551 -1.3014387 -0.3657175 1.1194706 0.65073216 1.441014 3.485605 -1.0108052 0.5613887 -1.0206262 0.45751557 -0.83657116 -0.6730517 0.9888618 2.803681 -0.6417623	Arsenate(1-) is an arsenate ion resulting from the removal of one proton from arsenic acid. It is a conjugate base of an arsenic acid. It is a conjugate acid of an arsenate(2-).
5459797	1.1390835 1.2628608 -0.7339594 -4.2004538 -3.2094579 -1.3673824 -2.1943283 2.311469 -2.1911995 4.6747236 4.6557765 -4.4172826 1.8735073 1.0321901 1.3285158 -4.947686 4.180449 -0.24506614 -8.046886 -2.2386522 -0.11017806 -6.2319074 -3.1758482 -5.131218 -3.0651786 1.972212 1.9237133 10.313462 -2.832378 -6.5082994 -0.41231808 -2.0776608 0.41082525 3.326668 6.4142556 2.1586099 -1.8630109 4.7434936 0.18294147 0.75770503 1.0151286 -0.22559972 1.5003484 -5.125495 -5.0206895 1.4958875 -1.5603353 1.6964686 -0.06584579 3.3985617 3.7448673 -2.2072616 4.5692925 5.456039 2.0681581 1.048766 -1.7630737 0.08257908 -0.5271812 -3.5596101 4.387458 -4.9436865 0.76119244 8.682948 -2.3405683 0.3244789 3.1399279 0.46054205 4.4793315 -1.3996782 1.1492286 1.5022035 -7.8507824 0.13663526 -0.15757874 -1.3917888 -3.2084332 4.106234 2.667014 -0.07837409 -3.0691462 -0.86287344 -2.079981 4.8006067 2.0103488 -1.4641474 -0.17289457 -1.8133368 5.4940624 -1.6838241 0.82351035 2.6888642 4.160197 0.5598643 -0.7230897 1.7067428 2.8032377 0.40193775 0.88593054 -1.1259404 2.2698212 -2.867649 -4.9306846 -2.1519027 -1.9297175 4.105874 -0.32387206 -1.4637771 1.8403248 4.1289153 -1.9752241 2.1392055 -6.3970313 -2.4726384 0.641246 -2.1021388 -2.056372 2.7196004 3.411318 8.139268 4.7848625 1.3332356 2.5504751 1.6265893 2.792147 -9.950678 6.8547387 5.1699195 -1.0499346 6.0612707 3.7265058 -1.2934102 -7.202466 5.295578 7.1155453 -0.041779082 0.48068005 2.3186061 11.720865 5.842107 -3.4642334 0.03390125 -1.6601038 4.3295507 4.0204663 -13.128999 -3.793723 3.5035362 -6.083551 0.49578798 -3.9748394 -0.38793716 -9.001836 3.5860877 2.4892418 -1.585171 4.812425 7.316239 10.266035 -4.639731 -9.341316 1.86225 -1.4184222 -6.124156 1.5621771 0.13458474 4.840956 7.395018 -6.585638 1.371459 2.694479 7.524398 -0.5882046 2.6101184 -4.8252053 -1.5298165 6.7922854 6.1709394 -3.6051502 -4.2815022 -0.5339352 -0.46961027 -6.757436 0.03954184 4.8872805 2.3255734 -4.895679 1.9349258 1.3183687 2.046516 1.9779426 7.7903337 1.8814893 -1.0685155 2.2433538 0.43020648 6.301394 1.0230404 2.2630105 2.8916574 -1.357218 0.7915484 2.1134033 6.110034 -1.4098754 -2.5006049 3.6551554 -1.8380139 1.8017747 0.8694378 -3.1304474 1.6398768 1.318158 -7.478391 4.6349306 -1.8348111 -0.023441792 -2.0454342 4.6092257 -0.30945915 0.6486788 3.89974 -5.6471577 3.8436913 -8.161008 2.737422 -2.8373938 3.1725507 -0.1019167 3.1147945 1.6071982 1.2397082 -2.5314076 -3.6855597 1.4834495 0.1671319 3.6316164 -2.5824573 -4.796622 -6.021912 -0.5927046 2.4360263 -1.8139347 -0.48464447 -0.9984601 -0.26040348 0.6070015 0.20685187 -3.686947 1.8535042 3.6339154 -0.49009693 -1.4229304 1.5317509 1.6405814 -0.5368454 4.6492248 -3.2457924 -2.7167978 -3.5318124 -1.2202314 -6.0305753 -2.417041 0.074283704 0.9208168 2.8676126 2.8697171 -0.20486483 4.1290092 -2.8079588 -2.1376555 -2.184423 3.3313699 3.224361 1.8109303 4.566983 -1.3180597 1.3208389 1.0620677 -0.6617187 -7.127854 4.6915894 -1.9477783 0.0655736 3.6643903 -1.1048741 -2.644157 -0.8336818 6.6779613 4.704467 6.7766905 0.76843554 6.1779823 0.83782923 -0.754956 -6.7940717 2.5513413 1.0975816 3.4225788 3.8471372	(2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid is a C16 polyunsaturated fatty acid that is the (10R,11S)-epoxy derivative of trideca-2,6-dienoic acid. It is a long-chain fatty acid, a polyunsaturated fatty acid, an epoxy fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a trideca-2,6-dienoic acid. It is a conjugate acid of a (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate.
42609815	6.734474 13.288176 0.37218735 0.21765456 3.4398758 -14.736175 -1.0091536 9.57535 6.959776 6.1739135 8.999787 -6.8818617 -3.8448074 9.070655 1.1918466 -4.1965156 2.582983 0.78733826 -16.760641 8.245705 -9.157699 -9.406565 -10.609143 -2.6576915 -9.259213 2.2583675 -2.7484412 8.202487 -3.21122 -7.322024 -2.0723977 0.06592615 1.7224448 6.0432825 11.450601 1.6943246 2.5391285 6.0674314 -1.8055897 -3.516721 -7.336382 4.975454 -0.6480205 -4.3450503 -8.326257 1.935514 5.4916897 -0.89878464 -1.6825017 -0.42688566 12.774087 -4.1365275 6.394984 4.2172675 9.0639305 -3.5911388 -3.20708 -3.658505 -9.119137 -4.7342763 5.1327734 -3.7784333 3.6104975 6.4297204 -2.0595093 -0.38873398 2.8296459 1.9185814 4.8251605 -2.105869 2.110645 4.4465556 -11.920939 4.203398 -0.25721458 0.06897867 -11.660403 6.8718863 3.2079637 2.5340557 -2.3604362 -8.532175 -0.6424036 -0.12701665 -3.0742466 -1.1017797 10.170635 5.198279 8.048994 -4.71533 -1.936595 -2.4948478 2.779524 -0.29284483 -7.6301737 1.7002239 9.989139 -2.8646543 4.0629277 -1.1774471 5.3786907 3.5269504 -9.674226 -1.8293738 0.94838893 -1.8170288 2.5821173 -3.8419297 3.9730275 11.0696745 -9.701618 -3.7649658 -2.454976 -0.49209052 13.864856 0.52900803 -1.3238621 -3.5391552 9.08429 3.6841626 10.954073 -2.3419893 -17.575882 -0.045266107 6.964308 -12.050228 14.771994 9.901714 -0.6290994 11.064309 3.8813784 3.062247 -11.677953 8.624759 15.740918 1.4777086 10.758815 1.1747468 10.1618395 8.771014 2.1984124 -2.0330374 -0.5037405 5.720451 15.859254 -5.970026 -1.3443923 17.031681 -9.867404 2.2532196 10.400226 2.5864928 -15.4910555 -3.523277 -0.81230843 5.912262 11.554024 11.607573 9.0500345 -5.317721 -5.5826225 -0.35420558 -15.089237 -2.8694737 2.771713 -8.127899 17.41597 4.534369 -10.182952 -2.2346096 6.6770744 5.0062976 7.7911167 -4.784876 -1.1774337 -3.8920698 13.235741 4.13199 7.970672 3.0463972 -3.7405784 1.7385855 -4.7346096 -3.3825212 3.6052885 -1.6895386 1.6582235 -3.5868497 2.2362084 -3.7219691 7.773032 6.2245345 2.581678 -0.5642522 -6.094529 4.900088 2.9356434 -3.77414 -5.747818 0.012331128 -6.4204216 -6.757636 6.335538 9.697338 7.535486 4.4454885 0.30699247 -3.0862021 7.8826756 8.259885 1.4044775 0.7754426 -3.0989687 4.7292953 -3.8725338 4.2781096 1.1441114 4.7262726 6.9061704 -2.318273 -3.5770562 -10.72954 -3.7769778 3.1451483 -6.019654 -8.449984 -4.082385 -3.6572542 1.1772512 -3.4709458 1.4041927 7.108701 1.0711129 1.221566 -2.5275621 -1.1962043 9.649339 -3.8577986 -2.0075014 -4.7598767 3.5300512 -3.859768 -3.1800969 -3.289318 6.5709043 -1.6408983 1.3439217 -2.012449 1.0786074 -1.5926025 4.996369 4.027131 3.3945115 1.061034 2.1302059 8.210307 -1.0899187 -10.835081 -3.9689846 -0.92019373 -1.2338666 -1.0229908 -1.292224 -0.09974154 4.0511723 -4.9059525 0.644692 0.7857903 2.1717298 -0.8939383 0.50664485 5.668158 7.3248615 -5.8567915 13.473224 6.3989286 4.078788 -10.758905 -0.034538142 3.9572392 6.2953453 -9.160692 -6.464336 -0.069402486 5.1388884 -9.099678 0.025224969 -6.8663197 1.826321 -1.9031107 3.3905013 -3.136573 9.580945 -5.316055 2.7173336 -7.168911 -5.7457275 3.6613874 2.3922915 5.7517705	DCTP(3-) is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 2'-deoxycytidine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dCTP. It is a conjugate acid of a dCTP(4-).
185995	-3.978001 8.82199 1.8020595 -2.74436 1.2858157 -23.583 -4.2701006 3.1388128 8.887136 4.413045 5.945238 -13.018534 -7.5896254 17.836449 11.048896 -2.9343174 9.598333 -5.6936345 -30.42488 13.253882 -8.322792 -16.081995 -7.2080536 -9.73761 -4.3105426 1.6928562 0.20795393 11.555848 -1.665529 -6.008696 0.877042 -2.3156645 7.7247906 10.356208 14.309882 3.046123 -2.5695207 8.756062 3.3444295 -2.218787 -10.633701 3.1136212 -2.8117642 -5.748677 -0.21200597 -1.3012859 8.027456 1.5199697 1.1515329 23.804968 11.334741 -2.0624044 10.079927 4.0821958 9.289645 2.3540895 -10.390488 1.6198581 -6.413323 -2.5243819 -0.5220358 -8.705725 -1.5627334 4.4395914 -4.326402 -1.1892532 3.7132833 6.6485753 -3.2356126 -1.8786803 4.218972 2.1591132 -6.220444 4.7181315 -2.0025096 -9.393253 -18.778046 19.875145 6.472086 7.953381 -4.122124 -10.500043 -3.1082036 1.2750355 3.9714758 -1.8581238 7.768769 -0.49841815 14.614958 -7.300268 -0.8682367 -8.559497 -1.6911504 0.6658854 1.4174793 -3.4800208 7.1797986 4.0933003 -5.605759 -2.579238 5.9366474 -7.674177 -18.069761 -1.935728 13.947656 5.1175723 -0.21759348 -1.0054256 4.290515 -0.0181112 -10.473256 3.5927246 2.7392237 -2.9409003 19.411982 -12.162354 -2.5617416 0.92561215 11.229857 13.762819 11.613083 2.9017143 -15.115803 -6.19359 11.894492 -20.314056 15.361421 11.879906 -14.667155 7.510776 2.2945335 5.06815 -15.19652 11.347737 26.847374 9.4403715 2.7607465 -6.8652897 13.672924 17.70653 -9.115114 -2.584106 2.7173188 8.945611 27.713974 -9.773547 -7.1545362 12.577408 -16.967571 1.9171937 17.263554 -0.816548 -21.854656 5.1720304 -5.496107 7.0814753 19.634214 8.36786 13.016328 -11.72523 -15.241338 1.797754 -7.1504946 -4.30546 14.242904 -5.2895036 33.645054 9.556282 -9.24716 -5.5853057 4.9559336 10.7774515 12.982572 -5.3208394 -0.59754217 0.21719003 13.28952 8.472355 -5.8065276 3.9059608 -3.839883 -0.9172571 -16.88027 -3.4976525 4.228462 -5.44261 -1.9761815 -4.019369 1.9678187 0.39954326 10.7216 2.9793212 0.97883123 6.119041 -7.8748956 5.4373407 4.580477 -1.0249652 -1.1355252 -0.5391535 3.3677626 -10.2351465 5.7296567 12.970584 3.6445441 -1.7204328 -3.4197013 -2.1426418 5.2440734 8.733183 -0.13475007 5.1980977 -5.92803 -2.8538232 -0.88236177 8.113253 -2.2837138 6.107909 2.158711 -10.253516 -0.51985705 -11.682818 -5.291278 4.2577357 -8.392852 -9.411376 0.06929292 -2.5422962 5.985949 -2.7473779 5.38933 10.892898 5.826068 0.81996524 -7.2902718 -0.3341341 6.790401 1.3007318 -10.224296 -7.641759 -2.8312008 -9.690608 -7.489298 -1.096994 9.181959 0.18706676 4.3382845 -5.958341 -4.7833614 0.18635052 4.0130124 9.219872 -1.6698585 5.4963493 2.4970467 6.291416 3.3345234 -17.706491 -4.9312286 -4.155208 -6.1794233 -9.428755 -2.5176864 4.9863563 -6.9805923 -3.5640702 4.744983 4.1701403 7.9280105 5.344078 5.1195054 -1.9365222 -0.4950083 11.024895 21.739449 10.023682 4.549758 0.3943227 7.445912 3.5613086 -7.619111 -9.906004 -3.7094743 6.299696 12.918832 -11.511062 -2.1516354 -4.28267 17.05772 5.3793855 2.369879 -3.3627133 20.361744 -2.5347168 6.171343 -14.705832 1.9459987 -5.987911 8.380549 6.6101403	2''-O-(beta-D-glucosyl)isovitexin is a disaccharide derivative that is isovitexin substituted at position 2'' on the glucose ring by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin.
86289778	1.226556 3.335984 0.7699811 -3.8738666 0.52867424 -7.249035 -1.0388777 3.0974262 1.2136106 3.1006815 1.3630321 -4.7507496 -2.9916449 1.7265729 0.41120785 -1.1297513 2.3046486 0.5141294 -12.756402 3.573539 -4.8777356 -8.162329 -3.454718 -8.392922 -4.5813775 4.761342 0.5046106 7.4841743 -2.506908 -4.418847 0.74584883 -2.6655693 1.0086416 6.179057 9.069259 3.5336118 -4.1450844 11.194096 -2.1410732 3.4120274 -6.058305 -2.5969894 0.77582026 -0.39074805 -5.8642526 -0.7549306 -1.0335032 2.4839044 -0.056213025 9.396233 5.1870966 -0.36857906 5.9407334 2.2890658 6.3672996 -2.4504077 -0.4653881 2.438457 -0.17176382 -1.5793304 0.0072350204 -7.2044415 0.73065424 9.460846 0.9319011 -1.1410952 0.8026028 1.085518 2.099765 -4.195359 0.2709589 1.5041674 -6.065752 5.0034304 -0.36712158 -2.528167 -6.0025687 6.964037 0.7222154 2.4909048 -7.8296504 -4.1593695 -0.30304456 4.387732 3.1695077 -2.3115504 3.2418272 1.816334 8.805853 -4.561241 0.31357926 3.71983 3.2794442 0.21044943 -0.72142994 -1.6756209 2.6566627 -1.0470262 2.8905435 1.5891631 5.4739723 1.2626114 -6.1143327 -1.7795783 -0.52327794 5.094245 -1.1538434 -0.4715791 1.3604842 7.3368793 -5.312129 3.9837189 -2.2287364 -0.9496772 5.5370197 -4.121028 -1.0135856 3.6943846 5.712523 6.686969 7.7114744 3.0454917 -7.64072 -2.0949547 3.5254076 -14.064454 8.537674 6.803977 -4.434284 5.0433974 5.519609 -2.9446352 -7.3156443 6.8887315 9.868284 0.75598943 4.546093 1.6477447 11.570322 4.711429 -6.1308346 0.88746125 0.10436474 4.1215043 11.446676 -9.573946 -6.4658365 11.592827 -8.507809 2.1025078 4.6790786 1.520613 -6.272343 1.8247435 -3.648566 4.080102 9.7232685 8.727891 13.307595 -2.6203928 -12.187685 1.1105058 -5.973912 -3.6802258 3.9975097 -0.49963748 11.78577 8.433037 -6.344938 3.415924 5.1800303 7.7050123 1.3901942 -0.25991526 -2.1937604 -0.7289693 11.690992 6.7911077 -7.391393 -6.5797 -1.3277293 0.5476066 -6.809083 1.4312152 4.8279676 1.7796746 -1.4731374 -2.3895183 3.0823765 4.6663017 4.825025 8.911896 -0.31422734 0.11739442 -0.23287678 3.2163823 1.4776689 4.481081 4.1449294 1.8670386 -4.333363 -0.1604779 4.203209 7.105545 2.4010108 -4.6540737 -0.3928915 -0.0098874625 -0.66741693 3.0252433 -0.57995915 -1.1476481 -0.75546795 -7.1396103 0.018256962 2.2356412 -4.122221 -1.6442803 4.8585467 -3.4487562 -2.2870214 2.7561326 -3.5299208 5.4691367 -10.930588 -1.914561 -5.832205 1.9270942 -1.9800506 4.0668426 0.7170358 1.3011484 -2.1584625 -1.8917766 -1.3474852 1.0979681 9.989078 0.69101125 -6.374663 -2.2349901 -1.6018811 -2.2345872 0.36420152 -0.5524397 4.5405755 1.297126 2.2037127 -2.6634188 -2.7189388 1.2268971 5.4192305 0.31837082 -2.810035 2.9634278 2.382084 1.0566397 4.6541815 -8.7810335 -5.455371 -1.4335955 -2.6569932 -4.828759 -0.51440465 -2.4396396 2.980527 -1.7808673 2.6893015 -3.7182934 6.419612 -2.2371292 -3.5749183 -1.085791 2.3965058 0.8488014 5.1956615 9.067255 -3.0313516 -5.390833 3.5139823 -0.93659514 -3.208958 -2.3810918 0.41442242 -1.7610542 5.842163 -2.653362 -1.8308597 -1.9307448 7.7629957 3.357383 4.8510017 -2.2409458 9.414352 -0.73814523 2.2935662 -9.246779 2.6900377 -1.8013421 4.9078517 5.017252	Oscr#18 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 11-hydroxyundecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an 11-hydroxyundecanoic acid. It is a conjugate acid of an oscr#18(1-).
118987317	6.8783216 10.158149 4.2078943 -16.379438 7.6887174 -12.391827 -5.4198136 12.455263 -12.141746 7.6130424 15.38618 -18.834007 3.2618876 -0.73528767 -1.8958038 -10.557519 -5.4691186 10.2277355 -24.15459 0.71266437 -13.850529 -11.885527 -2.64751 -25.86814 -10.414417 17.9196 1.281883 21.16102 -13.314513 -14.053689 2.2149878 -11.995253 -3.8997247 12.735841 17.89575 14.492092 -10.231277 31.0844 -5.836249 14.467869 -5.448697 -19.412477 -3.9611602 -5.5437403 -23.734722 0.9135851 -1.8684746 4.960543 -1.1702657 11.377962 17.614012 5.5783424 14.653866 9.546147 13.459568 -16.88844 3.5573907 -1.446443 -1.0337126 -10.179282 -2.7151067 -24.38151 6.53267 26.933878 11.660272 2.9736345 1.0002126 -3.6811056 7.507331 -7.1607137 -1.4188482 -1.5740079 -12.232378 12.623606 -3.659421 3.849633 -7.61867 12.246758 3.2682617 6.504125 -14.969798 -2.318134 0.6362927 14.880234 3.5397105 -2.4611647 10.187644 6.795898 28.304111 -10.485425 2.48605 12.658339 13.310243 -4.7060575 -1.2956508 1.9107941 5.4674106 1.0250658 10.627855 17.480595 12.648033 11.340127 -9.368847 -1.6289259 -19.917437 8.896991 2.1866496 1.1517243 9.579258 22.578207 -14.576799 7.857505 -20.95668 -3.6464295 7.132614 2.659416 -5.07545 9.042824 13.02487 21.07824 27.415266 7.3619075 -17.402454 1.9569861 9.919786 -38.04597 20.514467 27.601597 1.7641376 15.47441 25.6157 -15.37322 -10.5969095 9.683502 14.814243 -4.9595437 10.896521 4.897893 31.121828 -1.5841919 -13.951243 3.4414074 2.017781 11.305722 26.020075 -33.351555 -8.002934 25.671753 -19.617134 1.8346131 7.833547 -1.130129 -19.868156 6.8901577 -11.47853 8.0980015 10.401561 24.432035 32.77313 -2.2831502 -19.620335 8.537922 -14.53222 -17.628649 18.587254 1.2612754 12.430433 21.431206 -10.493074 15.427528 10.860346 24.311974 -2.5569673 2.239613 -6.4963036 -3.255128 34.77617 12.5418005 -25.519506 -30.722694 2.9658406 5.1553535 -11.762387 -1.3910547 16.934809 10.4397955 -6.920959 2.3426054 10.674422 19.762146 9.199993 30.174469 -6.580215 -4.6966147 -0.42664447 2.2601554 1.4711308 14.3032875 9.918154 3.382011 -14.582365 -3.0876272 8.073745 7.381586 6.839278 -13.740131 1.6956573 -0.9254004 3.993262 2.4063265 -8.625341 -3.4415214 8.632705 -18.076155 -2.8939536 0.8470608 -12.691046 -0.120930314 20.46577 -7.424751 -7.614124 11.963571 -11.128612 7.7697897 -37.793724 1.4700149 -12.992053 -0.19183627 -11.542905 17.011612 1.9227359 6.049511 -11.8535185 -11.227673 5.8548946 -0.6694227 23.864237 -0.47568014 -11.027854 0.8747394 -2.4279191 -4.9592996 9.235546 -8.804924 10.329669 8.533007 2.669096 -5.8703213 -7.7255554 15.931779 10.769122 1.900075 1.3072242 5.4063683 2.2551513 -6.5535293 12.1773 -14.699268 -14.635461 -9.693618 6.37084 -11.600111 -2.5238187 -10.935357 17.022417 0.30974007 4.083789 -12.720604 17.342737 -7.6333313 -11.285223 -7.6390786 4.760464 2.8854213 6.0457335 23.771206 -6.945848 -9.336851 15.449918 -9.54589 -8.65021 -2.7903392 -8.531289 -1.4664942 20.112265 8.071011 3.89505 -1.7660707 13.272566 10.49981 20.057144 7.432132 13.098964 -4.793578 8.775084 -16.54034 5.4365273 4.5806723 9.416733 11.49659	N-hexacosanoyl-14-methylhexadecasphingosine-1-phosphocholine is a ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a hexacosanoic acid.
441848	5.5524564 11.667644 -1.6887164 -4.6180644 -7.611018 -13.5736 -7.9271894 -0.0072739124 5.976289 10.981704 9.447089 -6.5543365 -4.6654773 16.634367 4.7821164 0.620436 17.012764 -3.8970184 -22.534407 10.740895 -6.4694557 -18.029541 -13.192093 -0.7936744 -12.720806 0.32021537 0.9223281 19.169762 -0.22906122 -9.781735 2.308173 -0.7690328 -0.5852707 9.819103 19.234617 0.8044564 -1.5946145 10.899265 -5.3248944 -1.2959304 -10.277483 8.456242 13.536229 -4.36854 -0.78413796 -4.4882355 4.0558076 -0.9997766 -4.6555157 12.144828 12.211885 -7.972494 8.871693 -1.2539202 7.1340246 8.921339 -7.849851 7.6150193 -6.5552406 0.43131208 8.762236 -7.5389915 -4.993534 17.692799 -8.13807 -0.64407015 5.1921644 6.273047 4.4243274 -5.956422 -6.068902 4.5485697 -9.414428 2.623605 4.300934 -6.2105055 -11.416257 18.758253 6.5235786 10.462136 -8.375666 -6.726739 1.8290688 9.002555 3.0273814 -10.061459 6.8142824 -5.3132067 18.142038 -8.184506 2.6216738 -3.04743 -4.91157 3.8246024 -4.908211 4.719102 2.987986 2.3392138 -5.4342523 -6.2939205 3.608547 -13.182987 -15.32419 -1.101922 13.239797 6.6328382 -7.084431 -13.490292 -4.483636 10.044021 -12.230833 3.2855196 5.231481 -2.2951355 17.567198 -9.430823 -0.20265159 1.0012553 8.6841755 11.231831 4.576476 3.4374282 -9.738325 -4.7094045 13.239257 -21.921474 17.306606 8.800495 -8.236977 11.65691 3.7348447 4.5443835 -18.220581 10.866304 20.967215 6.727572 7.7927117 -0.33018005 13.286603 16.125023 -6.599687 -1.438422 -1.0180106 6.0595684 10.816846 -9.391769 -9.34399 12.141068 -10.910285 -0.4636734 2.341861 1.5253143 -15.236989 2.6891382 4.0299406 1.2815682 13.731318 6.7927904 11.837538 -9.228302 -14.052523 2.7526467 -9.55594 -4.0722456 -7.034881 -3.4680622 24.558582 7.4310374 -15.089287 -6.0382113 3.4980807 9.747789 5.797747 -0.25994635 -4.444347 -3.018622 5.510729 12.051887 -3.7332807 4.277977 -6.4394608 4.002476 -16.744785 -0.025475025 4.102466 -3.1770184 -4.776503 -0.68367153 2.6049955 -0.56946254 10.771196 6.374068 6.7269516 -2.7883437 4.3077545 2.6111062 12.5280285 -1.4010544 0.847887 6.3963833 2.3823423 -3.134586 6.5766864 14.897269 9.23738 7.2549624 4.6359687 -0.17433248 5.9192414 11.265157 2.5618076 -1.9161185 -7.442563 -10.498683 2.2893305 4.925161 1.3594081 -2.4508727 -0.42315483 0.79296595 3.9241142 -9.567396 -6.132894 2.311102 -2.0193532 -10.99027 -4.386849 1.9918149 3.9153342 5.522747 1.9775398 2.7648196 8.692113 -0.30697876 -2.5724752 3.5967686 3.9723253 0.6993517 -7.200523 -13.14692 -6.4097877 -4.1805086 -8.327776 2.7785182 -2.4445412 -3.3073695 -0.7978397 4.4382544 -5.5420127 -6.925401 6.082485 3.9285135 -3.298655 4.451365 0.39375317 9.203577 4.514309 -10.116614 1.5861408 2.4549947 -10.955154 -1.2879993 -5.334733 0.3792443 -8.750987 -6.2800956 1.1659707 -0.60569143 7.43615 0.05292981 1.7522119 -4.0715833 -5.0202527 10.904649 15.247915 0.8765743 -1.6560998 -0.74922884 0.13969326 -3.2967362 -15.794814 -9.11914 -3.0616908 6.8353333 3.1942065 -13.915886 -11.690137 -4.184703 16.495424 7.17901 2.7101445 -6.2696557 23.85699 0.97793263 -2.5415518 -18.522282 1.8031937 -6.128519 4.961124 10.063742	Bryotoxin A is a bufadienolide glycoside that is 3,5,11,14-tetrahydroxy-12,19-dioxobufa-20,22-dienolide attached to a 3-O-acetyl-4,6-dideoxy-beta-D-arabino-hexopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a bufadienolide glycoside, a monosaccharide derivative, a steroid aldehyde, a 19-oxo steroid, a 5beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a bufanolide.
71296191	-5.5208383 5.5283756 -3.717651 -3.1039333 0.35716888 -9.255974 -11.092255 5.4813824 -8.470073 7.561618 8.700122 -9.105284 2.26792 13.689535 8.216148 -2.7845523 5.5231 1.5062976 -17.313393 5.9407434 -9.26947 -0.9602499 1.2974539 -11.1418085 0.8496846 -0.09899135 -5.6431766 13.271322 -2.7611368 -8.213758 -2.0610569 -3.9209075 5.287636 6.0235767 0.8731856 5.423029 5.196358 6.427282 -1.4855897 -1.5347537 -6.6138935 0.6280628 3.06019 -9.07461 -4.5222473 -4.413906 14.893895 -7.010826 -1.9576877 5.361962 10.38153 -3.228734 8.507157 2.9064999 -3.6577477 -0.9378806 -6.991724 -7.528287 -9.745644 -1.3668833 -3.0836346 0.87710893 0.030024678 5.757965 -0.060664274 2.6679459 -2.7933297 -2.6192727 -2.0491536 5.3773985 -0.83045805 6.432878 -4.2826858 3.8663511 -3.9846756 0.09758173 -4.688621 9.487312 11.795134 11.72994 4.499903 -3.1342344 3.0538068 0.22428373 -4.911586 -4.026429 5.587268 -3.9366603 12.773022 -0.7828022 -2.9243338 -12.238182 -0.15004657 -0.7742737 1.794246 4.4716854 -1.7736832 0.6679942 -7.455419 1.0386478 -2.4736545 -5.376248 -7.2836423 -3.69009 3.101582 3.549384 1.7486221 -6.4467435 3.127135 3.9986422 -5.98271 -7.9460926 -9.406694 -6.2318406 11.117126 -4.478897 6.9037323 1.7602658 1.1177602 9.137017 2.917219 -2.4890404 -9.045062 -0.6888315 11.397991 -12.814957 7.3228087 9.042163 -0.36209565 4.1369 9.811613 -3.2891667 -14.319039 1.4641924 10.435581 6.4543567 -3.0472226 -8.092794 1.0812709 5.6252766 -8.9046335 0.44112185 1.5652128 6.2903438 15.057782 -8.711875 -1.9053891 3.3974578 -13.509825 4.830797 14.757564 -12.2479725 -22.924929 4.7965927 -4.155711 0.22172475 5.1908593 -0.59889495 0.976616 -11.365786 1.5496428 -1.4324179 -8.577239 -4.6645627 7.9160385 -4.025761 15.160366 8.548205 -3.914922 -4.8600264 0.47616076 -0.83806205 9.691883 -1.7112001 8.846937 -9.118679 7.2206326 -2.0793455 -12.552541 -1.0449486 13.710138 -0.4894629 -6.32403 -5.195049 7.269794 -1.0162742 -14.141519 6.53409 -3.0922787 0.46873868 12.698551 -3.0554643 -2.9091542 -1.8099152 -7.6240726 -2.5542521 5.1821947 -3.0203547 -2.0704043 -0.24619931 4.3787875 -16.011805 6.9249916 3.3302138 1.7933776 1.2072784 -1.0507698 -4.4494243 9.580627 4.948579 -3.9599047 14.628258 3.5047333 2.633308 8.743754 3.6734831 -4.1218476 9.702232 -0.2312873 -3.2991672 7.928211 -17.071064 -9.114649 -5.6284337 -14.807043 -0.84395903 9.281979 -5.3633385 5.3160872 -5.4900317 6.3043256 17.249905 5.652921 -3.022763 -3.4367485 -0.277096 -3.3289115 1.0579787 2.4660313 -1.0114343 2.541418 -9.213529 -4.285448 -0.00042316318 -3.3064563 -1.8452466 5.758599 1.338743 -9.94452 4.789155 4.2341022 12.920863 12.375787 1.2940866 -8.370511 0.35501388 6.3943024 -9.2003765 2.123927 -9.568592 -2.21041 -0.76793104 -10.331888 2.997941 -10.294366 -1.3415748 -4.261039 0.67957044 4.3382854 8.699463 4.723801 -7.9100003 3.2662406 16.56968 20.940996 -9.838657 4.5685534 11.244747 -1.9036939 -4.852208 -14.646439 -16.387415 -14.46615 10.524854 6.708525 -5.943693 7.0003395 -3.6274598 9.088785 -0.024063796 3.2236705 3.419285 13.006688 -9.263634 4.1753488 -8.36656 2.0080497 6.6758966 5.253721 4.9819856	Bedaquiline(2+) is an ammonium ion resulting from the protonation of both nitrogen atoms of bedaquiline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a bedaquiline.
5839	4.2022 7.1728063 -2.9601078 -1.9411653 -6.3753448 -8.197078 -5.204232 -1.2608514 1.9044155 9.079577 6.718245 -5.397337 -1.7036415 10.685809 2.0839608 1.9737117 11.605541 -1.9622536 -10.701969 7.380651 -5.6764727 -9.916687 -9.928584 -0.7713749 -8.570497 1.3843806 0.84059936 14.06421 0.17624459 -4.7877116 -0.4665318 0.08736309 -0.3060105 6.3206706 11.242774 1.9063593 -1.8762652 5.141924 -3.4984145 1.4411763 -6.457671 2.8873084 10.424528 -0.7940657 -0.625761 -2.373395 2.9548361 -1.9661503 -5.1205263 5.733286 7.0504436 -4.56144 4.7295313 -0.6506296 3.770677 6.5328236 -1.2421019 5.9881577 -2.506814 0.11987519 5.7681003 -4.5448565 -3.9781337 8.666509 -4.428216 -0.44961104 2.9547706 5.0814457 2.7694554 -4.6931243 -2.5511408 4.1708484 -4.6782155 -0.16445456 5.265538 -5.662375 -3.789687 9.685185 4.357563 5.2745266 -4.2958074 -5.0880947 -0.5741798 7.4203835 2.7878356 -7.2094183 4.4969254 -3.1106207 12.36412 -4.916727 4.1987176 -0.9336102 -2.9164054 3.010546 -4.1608577 5.3649383 0.17784372 -0.83548075 -4.93974 -3.1494212 1.4358913 -8.596861 -10.50168 -1.9645505 6.3276205 2.6044338 -6.94159 -7.7824564 -4.66221 8.231172 -9.242903 1.4769719 4.5474195 -0.18693243 8.493749 -5.801041 -1.614207 0.26890418 5.4918027 6.6924987 2.1292994 2.707446 -5.577051 -4.0432787 8.158414 -10.808944 9.692149 5.9082503 -4.830217 9.328081 4.206747 2.9618013 -10.894481 3.228463 10.445787 3.699593 6.725738 2.5500429 9.948899 8.498797 -5.230428 0.33016062 0.63186115 6.2699986 1.7837015 -5.186162 -6.8248644 6.216046 -4.269024 0.3151236 -2.430316 -1.0117807 -7.2717595 0.36806238 4.6450233 -0.8048382 8.064427 3.9364495 6.1432 -3.5962784 -7.7771406 2.9895558 -7.3294344 -3.2177696 -9.412923 -3.6576757 9.317368 1.2974678 -7.2921667 -3.0949512 -0.7720589 3.6134565 3.1514776 0.2695353 -2.1418004 -2.8818014 1.7377856 8.537013 -1.8803418 3.45391 -2.1857076 5.362623 -9.32339 -0.015835539 4.6428227 -0.9713794 -2.5354474 0.45009553 1.7871671 1.6297423 8.719186 6.2757645 7.495915 -5.2813764 0.6252947 3.3852956 9.15847 0.31619653 1.1888741 2.320491 2.127966 -1.3109754 6.2470765 7.1402173 6.2110434 6.1282053 3.343041 -0.18796857 2.827195 7.2632856 0.56761885 0.5523697 -3.2993922 -5.8937125 4.111646 1.5470862 0.060658 -4.8166647 -0.48397684 1.3002422 4.0336933 -4.198302 -3.9233098 2.4467723 -0.39369148 -6.0524774 -1.3742679 1.4290829 -0.41756475 3.0889292 -0.26918694 -1.2376487 4.480422 -1.9476975 1.3883704 3.4848409 3.3281915 -0.6212524 -1.593073 -8.280757 -5.7409678 -2.249301 -4.552932 2.9275882 -4.927597 -2.9835536 -0.20570591 5.1821537 -1.7875782 -3.1113663 4.3201637 0.8973287 -2.7404253 2.8173742 0.23769164 5.5444703 5.239675 -3.476488 1.9215539 2.0806623 -7.5288405 -0.5986761 -4.011537 0.055698223 -6.575051 -4.845738 2.6527379 -1.7232579 4.714953 -2.044995 -2.3240027 0.8267982 -4.1990814 6.716744 7.774424 -0.19783437 -1.9857566 -2.6810412 -1.7119105 -6.3653355 -9.913114 -3.7842412 -0.59076214 1.0820849 0.9541179 -8.1415615 -9.738715 -1.0433664 8.418841 3.682942 1.057674 -3.4010384 12.469633 1.5742341 -2.5806086 -9.21845 3.3329256 -3.0370235 2.3495572 5.6945114	Aldosterone is a pregnane-based steroidal hormone produced by the outer-section (zona glomerulosa) of the adrenal cortex in the adrenal gland, and acts on the distal tubules and collecting ducts of the kidney to cause the conservation of sodium, secretion of potassium, increased water retention, and increased blood pressure. The overall effect of aldosterone is to increase reabsorption of ions and water in the kidney. It has a role as a human metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 18-oxo steroid, a 20-oxo steroid, a C21-steroid hormone, a steroid aldehyde, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone and a mineralocorticoid. It derives from a hydride of a pregnane.
7991	0.4238882 1.2404485 -0.22416446 -1.2712069 -0.08888309 -1.2420762 -0.6705445 1.21426 -1.6336675 0.9515521 1.2307179 -2.475918 0.44324282 -0.4176428 -0.51296425 -1.5670686 0.78807753 0.1057744 -2.6291378 0.52457684 -1.2425834 -1.5388875 0.24748385 -2.681922 -0.29935503 0.73934954 0.26810765 1.6107618 -1.5130439 -2.5341516 -0.496094 -1.2715023 0.24856962 2.496901 1.0431689 1.79995 -0.6175475 2.916779 0.30176204 2.481626 -1.202694 -0.5006324 0.24042407 -0.8770493 -2.8053107 0.4232398 -0.10723837 0.6510272 0.071447924 1.6020764 1.3351659 0.84181166 1.1595519 2.3363528 0.57387817 -0.5183778 0.69648194 -0.77104545 0.01649864 -1.0176487 0.06681861 -2.7073796 1.1060691 3.122085 0.13456497 0.37816745 0.45515862 -0.42237866 1.0521252 -0.079714626 0.6277679 0.39493957 -1.7939627 0.39051327 -0.433349 -0.7247425 -0.6733824 1.1174598 0.37514362 0.36287338 -0.96507615 -1.2160168 -0.23593219 2.1141973 0.6104987 -0.5843235 -0.2076878 0.94420433 2.1772857 -1.1794386 0.21123366 1.6000309 0.7958707 0.6158044 0.31116873 0.4563573 0.5650247 -0.31109917 0.8418968 0.35857338 0.6859642 0.14096919 -1.5221523 -0.6182004 -1.7851591 1.2830747 -0.34218064 0.021712728 -0.06859291 1.8954389 -0.9705882 0.42705613 -2.079539 -0.9845917 -0.4211909 -0.119159624 0.45914376 1.597069 0.8466977 1.8203887 1.7350175 0.60398066 -1.1886868 -0.6944978 0.45955762 -2.2303371 1.8236222 2.089979 0.044099055 1.2459155 2.381063 -0.7029989 -1.8424543 1.1411016 1.8493309 0.08247803 0.6090123 0.8326473 4.433808 0.83609587 -1.3124179 0.24260727 -0.44718444 1.5129508 2.6636422 -3.779058 -1.6163363 1.986876 -1.5181161 1.1755217 0.19738089 -0.29415685 -2.860053 0.84371966 -0.53853565 0.30765092 2.165183 2.3820312 3.565638 -0.7084209 -3.619681 0.5020442 -1.2503709 -1.6199036 1.2505596 -1.0307598 2.6714025 2.0029862 -1.8959647 1.3624687 1.2362903 2.255088 0.49207613 0.9342922 -0.6664776 0.19739571 3.591792 2.0308037 -2.105876 -2.5248823 0.88069034 -0.41038024 -1.8595454 1.0388628 2.384029 1.0334319 -1.3850994 0.2754312 0.6112467 1.7544653 1.4167892 2.8254633 0.10283695 -0.34399557 -0.32462582 0.24865523 1.4674878 1.6070491 1.1137486 -0.111964546 -1.7541287 -0.13015404 0.5284531 1.9217044 -0.7505086 -0.93793607 0.6201448 0.27664268 0.5141523 1.1203134 -0.641455 0.4464724 1.0339352 -2.0404236 1.8158501 -0.43134168 -2.1081305 -1.4684061 2.046789 -0.49780512 -0.9998012 1.8325539 -1.9845008 2.2018487 -3.7977629 0.55965257 -0.9605041 1.205973 -1.6794301 0.630836 0.4661593 0.2868547 -1.4367673 -1.5072131 0.27020696 0.7573247 2.4377737 0.001395449 -1.4509752 -0.2515031 -0.1478384 0.04392727 0.34007868 0.34907234 0.7037562 -1.003573 0.91231686 -0.16949485 -1.5264449 0.5647687 2.18562 -0.061109513 -1.1961571 0.30954176 0.41183227 -0.7343587 2.1872268 -0.8750836 -1.3416471 -1.5677931 0.8700621 -1.814114 -0.88230616 -0.9152075 0.6027906 0.63608503 0.70199925 -1.6944315 1.7557709 -0.93143183 -0.83486724 -0.57544285 1.6899903 1.3560556 0.376145 1.5310012 -1.1056352 -0.45289636 0.45808047 -0.78264177 -1.9327788 0.42460638 0.5403075 -0.41329032 1.8548763 0.2677232 0.56959885 -0.6785112 1.8348031 0.7486489 3.1242867 -0.07451175 2.211575 -0.8536087 0.24288125 -2.633913 0.58508587 -0.09602333 1.682879 1.7502548	Valeric acid is a straight-chain saturated fatty acid containing five carbon atoms. It has a role as a plant metabolite. It is a short-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a valerate.
146672110	-1.7851009 3.226993 -1.1998134 0.022273827 -1.190511 -7.4086285 0.13518435 0.42610002 4.2007933 1.4953816 -0.3428048 -3.0387812 -2.0708132 3.4948056 2.1049473 0.11200348 2.8499756 -2.1990035 -8.514875 3.9993439 -1.666479 -6.9823475 -2.3016536 -2.8250113 -2.007615 0.35004434 1.5473456 2.6287308 -0.252939 -2.034465 0.91414964 -0.95183563 2.632728 4.215886 4.3807907 2.167309 -0.93046737 2.2266536 0.45868582 0.88810855 -3.9329042 1.9566278 0.17282414 -1.0561033 -0.81097025 -0.37354627 1.2869828 0.6309091 -1.372056 6.7276177 3.3598504 -0.24986443 3.5913644 1.4141331 4.0285234 1.5093455 -2.917316 2.1968472 -0.115444586 -0.6590015 1.7345605 -4.2140145 -0.47467595 2.4250865 -2.9885316 0.617479 2.4824471 3.6161811 -1.491403 -1.1753857 2.134964 0.8354986 -3.0295959 0.14942843 0.11733922 -3.2766454 -5.249609 4.5158143 2.3171637 2.3239408 -1.5546994 -3.2442608 -0.92034054 0.48692274 1.7855885 -1.4815494 1.0590343 0.5906038 3.4571705 -1.4656441 0.17651926 -0.77009004 -0.5600394 1.5675555 -0.4509262 -0.8685061 3.1784124 0.643317 -1.9766872 -1.2101043 2.7896647 -2.1686487 -5.984515 -0.7519541 4.5735674 0.51358795 -1.0071021 1.8342879 0.14653614 -0.88470244 -2.3173234 1.355354 0.6825686 -1.2894843 4.90942 -3.2428846 -0.73661584 1.1706806 3.273416 4.1810036 3.1992183 0.1330258 -4.377684 -3.102197 2.0663786 -4.529996 5.3549094 3.3204582 -4.78933 2.8039348 0.8028846 3.0142112 -4.988314 3.645726 8.503836 2.5592473 1.6886954 -1.4826522 6.48856 5.688648 -2.4068606 -0.23624745 0.13983089 1.5382218 7.658158 -3.8405726 -3.3146024 3.7534018 -4.1089296 0.59392923 3.8988135 -0.71941936 -5.606739 1.7652134 0.23080991 1.262383 7.9749227 1.8017305 4.1841917 -2.4386747 -5.501378 0.8138843 -1.6601872 -0.31641948 2.218851 -1.8014349 10.59142 2.4127808 -4.162357 -1.8953559 2.1834202 3.7743108 4.4041367 -0.7155953 -0.91534454 0.8223096 4.468227 4.4958043 -0.6659719 1.4853499 -2.0947297 -1.4927883 -5.941226 -0.9383089 0.6535058 -1.4972638 0.05490313 -1.4657152 1.5791501 -0.39731863 2.1401176 1.9520129 1.9991229 2.472787 -1.3685937 1.8269123 2.5828068 -0.11462954 0.6970451 -0.01719173 -1.2827939 -2.4888768 1.3215842 4.8896112 0.32207438 0.10531222 0.7750363 -0.98927355 2.1574783 2.8482711 1.0070069 0.97974044 -1.621895 -1.9411927 0.088107586 1.5863483 -1.5936271 -0.18959314 2.7976413 -2.9752436 -0.770509 -1.4157143 -2.4541705 4.4086595 -2.2036433 -3.4627924 -2.0390844 1.3243768 1.2946901 -0.35217822 2.3445 2.5977566 1.2549568 1.0092298 -1.7140665 -0.64116275 2.330768 0.13654505 -3.638978 -2.349621 -2.1543486 -2.3069785 -3.0945795 1.0542241 3.1045647 -1.1549873 0.663726 -1.1824584 -1.2996446 -1.7125583 2.69735 2.3120184 -2.9925706 3.3213322 1.2021394 2.0415387 1.7300693 -5.2693553 -0.7873182 1.3072335 -2.2025125 -3.1116817 -0.3422792 -0.3398072 -1.9872258 -0.98366493 3.4616132 1.0211921 2.0591905 0.4963798 1.4771358 0.20701787 -0.11664176 3.6455996 4.387182 3.7824376 0.16927876 -0.5056794 1.5873361 1.981727 -2.5369418 -0.8815808 1.1314641 1.7618523 4.5530686 -4.262545 -1.6586435 -1.2752062 4.4913287 2.182204 1.2797735 -3.534168 6.395427 -0.73379016 0.32093918 -6.4575624 1.8794111 -2.8234215 3.3729372 2.502163	4,5-dehydro-D-glucuronic acid is a member of the class of glucoronic acids that is beta-D-glucuronic acid which has been dehydrogenated to introduce a double bond between positions 4 and 5. It is a member of glucuronic acids and an alpha,beta-unsaturated monocarboxylic acid.
108058	3.013021 8.537485 -2.1317792 -3.6927178 -7.0524573 -11.131058 -8.380983 -1.5900095 2.703203 7.7905107 9.015706 -6.5638165 -0.8795942 11.498256 4.3621383 -3.1492999 14.709154 -2.2173307 -17.316797 6.377775 -0.90731835 -14.654966 -5.666781 -2.4911423 -7.196702 -0.76167625 0.19919562 15.154432 -1.243018 -9.636856 0.59821916 -2.6741855 -0.49805623 9.596272 9.921222 2.3254266 -2.1079612 9.124042 -1.3887966 -1.5300398 -3.7106 8.349251 8.968527 -11.318679 -1.7944177 -10.0276375 1.3390449 -1.7115035 -0.14937137 9.611067 11.346461 -6.285149 9.153425 4.2956123 5.423338 6.9106917 -5.0334334 -1.5345262 -6.0329156 -1.7841036 7.078647 -6.729145 -6.1930003 14.543012 -4.5332804 -2.4741514 6.8503437 7.511733 5.360841 -1.3922818 -5.410089 4.7057595 -11.004187 1.1363299 2.1495473 -4.741577 -10.844458 14.688459 5.592223 11.414968 -1.7834669 -5.891706 -0.054759204 7.866422 2.7071257 -4.741264 1.3551167 -5.1729703 12.56896 -4.71593 -0.17476377 -1.5250139 0.63648903 2.8864272 -2.0467362 5.4567347 5.670917 4.714923 -3.202699 -7.34002 1.1090436 -14.515299 -10.950178 -3.7676291 9.323258 6.3189096 -0.28409222 -15.883634 -0.5004296 7.842966 -6.687673 1.0797467 -6.2785473 -3.6515586 11.836105 -4.7339272 1.8106778 -1.9270796 4.942377 7.910032 5.853238 0.04695459 -5.2891316 -3.438914 12.731799 -19.790234 14.452606 3.378289 -1.750679 11.798285 5.6140666 0.5963291 -11.035523 10.7408495 14.743765 6.247858 2.5040896 2.2551103 10.761816 14.451921 -5.5299463 -3.42318 -4.445328 3.389604 12.899759 -11.313175 -6.510644 7.094504 -9.5792465 -0.95030135 2.7110982 -1.846256 -16.87121 3.2750685 1.81321 -0.6919575 8.65174 6.7012715 10.39268 -11.206704 -11.03102 3.0261974 -3.5436502 -6.3649755 -1.5524265 -0.25278732 19.4434 11.007873 -17.67878 -4.066743 4.342853 10.404156 4.1009264 3.2904475 -1.6944726 -5.722088 5.3667407 10.9582815 -2.7689636 2.3740041 0.098085746 2.4952796 -13.08118 -3.4508076 2.002105 -2.746295 -13.432301 6.35452 3.7072356 1.4678805 7.1924157 2.0842822 3.3189182 -3.0962605 3.0419395 -2.2025092 15.1739645 0.16242772 1.0433861 3.9275002 -3.0417283 -4.696883 3.7416193 14.243435 2.2602723 2.5232754 6.2083983 0.5011508 6.2675333 8.238832 -0.8841218 2.04222 -2.5478804 -11.950807 4.2619963 2.8233101 -2.3445404 1.8575988 3.5360136 1.1528081 5.365977 -10.1092205 -6.5068855 2.226118 -7.919029 -6.3377814 4.1492043 1.63002 2.6757877 1.8343409 8.008816 10.074462 2.2645674 -5.8250656 -1.5486264 2.990177 3.5324395 -0.85558486 -5.9922023 -9.652055 -0.87364113 1.4104861 -8.881212 2.0248234 -4.9670353 -6.9620495 0.47231427 2.838599 -6.5240693 -6.0103045 3.7480936 4.019707 -4.709116 -3.3825393 0.9794786 7.8669944 3.34813 -5.515559 0.22623146 -2.9116285 -6.422204 -4.0929885 -3.8109767 2.926182 -5.857178 -2.9532595 -2.7771845 -0.094878614 2.262305 -0.7934898 1.1077939 -4.7945876 1.7646618 10.629523 10.093656 -1.779443 0.17516814 4.88338 1.0783181 -1.2016249 -16.985428 -4.8941846 -5.64452 7.2899117 5.0699754 -6.5064554 -3.3107169 -0.5762812 13.020816 0.5017941 6.2402625 -1.0421946 19.182125 0.91614115 -1.7380987 -15.400588 5.27463 -3.0929284 0.7662692 12.86815	Nimbin is a limonoid found in Azadirachta indica. It has a role as a plant metabolite and a pesticide. It is an acetate ester, a limonoid, a member of furans, a cyclic terpene ketone, an enone, a tetracyclic triterpenoid and a methyl ester.
23336300	-0.8948634 2.4903324 -1.5597908 -2.007067 -2.2719724 -4.110305 0.22239017 2.2697356 -2.1342187 1.5194545 1.582694 -3.8670413 0.3487853 0.29805094 -0.7195884 -2.0073013 1.5960968 0.097712636 -4.8480887 2.108478 -2.3607264 -2.8678732 -1.3045497 -3.233478 -1.9448842 0.54976964 1.6015099 2.7127795 -2.0049605 -3.0648334 -1.5003216 -1.5951327 1.0355451 3.9376817 2.4138637 4.0635366 -0.037603173 2.752369 0.18217129 4.2303233 -1.6017597 0.025725428 0.0054485947 -0.6157681 -4.2366576 1.3821664 0.58459955 0.6994313 -1.9331619 2.3883507 2.597691 1.2788765 1.0498571 2.4865756 1.7734253 0.68744856 -0.45757648 0.05119939 0.11241003 -1.1473732 0.109650075 -2.768078 1.7224314 3.3476388 -2.8763623 2.2463508 2.4778328 1.015073 2.123894 -1.0142803 2.5058353 2.9678416 -2.1934912 0.21138364 -1.5089332 -1.4220554 -2.4365444 1.273135 0.55377567 2.756117 -3.0224605 -2.8456814 -0.28910974 2.6206474 1.2063882 -2.509021 -1.6546113 1.9079068 2.5247264 -0.17974253 -0.5377683 0.58781123 0.65826654 2.1414962 -0.5149061 1.0475101 0.19533914 -1.4446433 -1.7543848 -0.500978 1.2956926 -0.0834382 -2.7952428 -2.8759205 -1.6915451 0.15715471 -2.757314 0.49606058 0.2037858 1.1229905 -2.076443 -1.2214944 -2.9482408 -0.5670792 -0.51318276 -0.88311195 0.54659283 2.6675858 0.7523625 3.2251005 1.3682778 0.9974759 -1.7891273 -1.3797375 0.13629559 -2.5599828 3.7983446 4.005287 -1.9963399 -0.33298564 3.0712762 0.4970679 -2.5801976 1.0906835 2.7754416 -0.54645914 -0.014182314 0.020906016 6.916214 0.21178907 -0.7204546 -0.011491746 0.56422687 3.5938966 4.367911 -5.1829805 -2.1003547 2.426914 -1.4667917 0.45849383 0.6011531 -1.2814578 -4.111048 0.73682696 1.1393685 0.56693953 3.9129975 2.0887928 3.658276 -0.5180504 -4.8960958 1.9522958 -0.15257356 -2.2197046 0.63097036 -2.6994913 4.478666 2.2326775 -2.3138773 0.17045939 -0.10616746 2.6546714 1.3925263 0.4189915 -0.728801 -0.44678742 5.429558 2.8237338 -2.9734821 -3.9856408 2.312422 -1.9470946 -3.9122238 1.492058 2.8614638 1.6917264 -2.1658986 -0.13736063 1.690236 1.6915174 3.8638244 3.607295 1.8317407 -1.7712404 -1.2013166 0.90119797 2.696527 1.6557286 0.93456745 -1.0041928 -3.434596 0.15289356 0.91889143 2.7428668 -0.40496996 -0.70311666 1.5399492 0.69419855 2.9571042 1.7945638 0.5165582 1.3190991 0.6034215 -2.0132298 2.9459643 -1.5607798 -2.2755802 -1.6805913 3.2466595 -0.7714441 -1.3872836 2.6322637 -3.152958 2.68368 -4.109794 0.9180556 -1.71096 2.5971751 -2.9012527 1.9697098 0.20230108 1.0371292 -2.430256 -0.9765545 0.87062246 0.09216737 1.9258307 -0.8525671 -2.0769877 -1.2576132 -0.91447234 -0.058829952 -0.6065955 -0.05003971 0.9618995 -2.035849 -0.7077079 -0.18869625 -2.661212 0.6463579 3.5380986 0.78590614 -1.0416176 1.8394407 -0.4821573 -1.163599 3.3154538 -1.4909595 -0.25366414 -0.25242317 0.57657886 -3.3779223 -0.40867162 -0.97484237 -0.8981632 0.97819746 2.8546405 -0.78137517 2.0536783 -1.8786026 -1.2613907 0.15363988 1.5378897 2.3130538 2.2301762 1.9458177 -0.6755399 -0.43136972 -0.6522374 -1.0535886 -4.027099 0.8845973 0.78717124 0.17138143 2.8270912 -0.75241697 -0.06165631 -0.1539297 2.709539 1.2069688 4.2178087 -1.5725477 2.7605789 -1.7055156 -1.3091484 -2.3758285 -0.123657614 -0.6430828 3.4114351 1.6761945	2-formylglutaric acid is the 2-formyl derivative of glutaric acid. It is a dicarboxylic acid and an aldehyde. It derives from a glutaric acid. It is a conjugate acid of a 2-formylglutarate(2-).
138911107	-0.67059726 5.8957357 -3.7345982 -9.212379 0.2864601 -11.727935 -2.7576067 5.980412 -6.5773706 4.1236067 3.736042 -13.128666 0.38730264 -5.6542706 -3.467545 -6.967974 0.7159175 -1.986238 -12.005213 5.2446976 -7.313933 -5.9271846 -4.136268 -10.003507 -2.9734824 3.8269715 3.957343 5.0414195 -7.3342104 -10.4629135 -1.8088365 -2.730034 2.1340938 9.845504 3.6435068 5.0438976 -4.6407075 7.265898 1.982617 12.284122 -5.4696374 0.4279247 -3.1064649 -0.54264474 -14.489828 -0.036268353 -2.1927705 2.8428357 -5.67103 7.285696 5.404052 3.1610744 0.98616654 6.783374 6.4908724 -0.6224285 2.2190533 0.17383325 -0.7932184 -4.1875844 1.0540619 -7.3948946 8.611901 7.0807614 -6.769459 6.1622963 6.3981013 3.8155787 0.2992906 2.1317084 4.790031 6.9865527 -10.517639 1.2235429 -5.481647 -2.4124067 -5.0806503 -0.44799697 1.8785238 9.245531 -10.308183 -8.095785 -6.0280056 8.876205 5.7627754 -5.1098537 -0.53513545 7.5710287 7.544725 -0.1673716 -1.5714921 2.8680966 -1.6115518 6.0348783 -1.3896117 0.33353716 0.49358326 -4.7521358 -3.4310567 3.6192455 4.3965306 3.7492678 -6.932085 -5.9483404 -0.91112673 -2.7072814 -2.1492255 0.54205865 -1.008848 7.4091215 -7.3108945 -1.4392633 -8.470904 1.8541349 2.0061429 -3.865323 4.3111463 5.3816333 2.5338547 8.410234 3.941359 -0.6381748 -6.8570633 -1.5065181 2.3186169 -7.424335 11.318195 13.491463 -1.2148461 2.5615115 12.987514 -0.27110845 -5.3714123 7.70687 6.797899 -4.368205 -3.1360362 0.4237363 17.811829 -1.1803266 -2.2371557 -3.1755743 3.8458657 7.9867573 12.679704 -13.522381 -5.1184573 8.791865 -9.439692 1.3815649 4.077028 -1.081708 -5.4135885 2.6409907 -0.6528973 1.7629962 10.79786 7.72109 10.959769 -2.7841241 -13.847205 0.4220807 -3.5518234 -7.302406 4.0475326 -8.614901 15.126821 5.355978 -5.665592 0.6838925 -2.4543626 6.207409 3.363081 1.7575152 -0.23750691 -3.9999807 16.36508 10.463972 -12.492385 -15.986688 7.641515 -4.2599373 -8.356803 2.5840344 9.190928 6.2523794 -4.3376923 -1.0828774 6.6775994 8.025275 12.3498955 10.353221 2.8229158 -4.8617487 -6.6162715 3.5578663 5.4218817 4.9940534 3.9321594 -3.2043927 -9.802587 -5.4772706 2.2377038 7.1093745 -0.95023835 -4.7609653 6.17446 4.6687126 6.8980026 5.8565884 0.53917444 3.4189854 1.8331448 -5.194118 5.9389973 2.3516185 -9.336177 -2.0571272 8.455969 0.3412827 -1.0464445 3.9929671 -6.7654867 6.5362263 -14.856629 2.505842 -5.072335 2.175076 -10.21759 6.8323545 -0.80768394 1.9042572 -10.752469 -4.165401 2.0848954 5.1835494 8.408911 -1.028636 -1.7535834 -0.69856447 4.269949 0.5467003 -1.7120955 -0.07734987 1.9520639 -6.6786304 0.7546186 -1.7683238 -4.105239 4.304533 10.970615 1.7373906 -3.8205943 6.6645827 -2.4800022 2.993566 10.356773 -7.187359 1.1292298 -2.4610395 2.835681 -9.548595 -1.5638415 -1.6421399 3.323594 1.5276732 4.771555 4.365493 7.4255967 -5.3460817 -6.935914 1.356543 6.7113695 5.9577727 6.1155257 1.1301241 -2.8135686 0.19108608 -2.5699728 -1.6879992 -7.377556 -1.5592304 1.7615736 -0.9527726 8.579382 -2.0233688 1.7663699 0.45008942 4.6577144 -2.1343172 12.891641 -4.004843 6.4056315 -3.3289974 -1.2684942 -9.337648 3.7218258 1.0852834 8.267802 6.1907835	Glu-Glu-Arg is a tripeptide composed of two L-glutamic acid and one L-arginine residues joined in sequence. It derives from a L-glutamic acid and a L-arginine.
440022	-1.0662253 21.151009 -2.6697438 -1.7061303 5.5004597 -37.034996 -8.779034 5.990597 13.939576 15.636839 6.854924 -20.76362 -12.797868 14.423235 9.896218 -6.037773 11.705049 -13.468827 -50.43584 19.066563 -12.713132 -21.753176 -23.845823 -6.7131267 -18.15761 3.5175781 -2.097563 14.693789 -0.27557045 -18.538847 4.387171 2.663649 4.311726 17.065475 32.634262 -3.5227227 -9.887786 18.879198 6.358773 -3.9007258 -21.54569 9.421863 -7.5982566 -2.6427753 -13.240533 -3.4329119 -0.9612204 5.8212967 -3.9682577 28.371914 15.594631 -8.333399 14.946477 4.208419 23.998964 0.55189234 -9.795681 7.6858025 -13.663388 -9.86834 9.55664 -11.927734 6.9736786 14.026449 -14.428095 2.9824028 8.263448 11.315421 -2.110928 -5.592669 2.4135396 8.502886 -26.710949 6.5575867 -1.6698458 -5.70963 -26.45733 18.559956 3.295689 15.381833 -14.68388 -13.81266 -10.307365 15.664957 4.1958766 -5.3178077 16.658918 3.2426493 15.485211 -9.670302 -4.7934003 -1.9647636 -2.8888428 3.7236378 -7.010136 -6.353598 12.426812 -2.3569524 1.9715172 -4.7299786 16.312208 -0.6031828 -24.178896 0.86820656 18.929289 1.1990716 7.6390867 -3.0705888 1.709863 12.797163 -17.010332 9.367473 -0.06201625 -4.3594856 30.791668 -15.66381 1.1938775 6.7459493 19.805668 15.798073 17.391592 0.25657636 -25.81638 -2.5449102 13.344962 -30.177826 35.666702 16.09219 -14.431663 17.307604 6.452375 4.829675 -20.402935 30.07019 36.10188 2.3594778 7.9976115 -6.4599447 28.214718 24.563845 -5.669142 -6.6382594 7.5639715 8.76921 35.360332 -12.22879 -14.634771 33.456264 -30.849089 2.440546 18.980974 5.7325897 -21.470556 3.1484094 -1.5825962 8.762379 32.36889 19.254892 29.628256 -12.098665 -24.710926 -0.75474656 -19.109715 -3.4403286 10.542618 -11.196166 51.66385 14.270175 -16.627012 -7.6490393 8.379775 14.343892 18.130497 -6.82913 -0.0799875 -2.5403383 18.315649 13.038517 -1.2765601 -4.253872 -14.092609 0.47896048 -12.861887 -8.342122 11.748393 -6.0961356 0.36156434 -14.07938 6.9546986 -4.707965 23.529474 8.881881 2.9411478 6.2327647 -6.410065 11.366669 3.7067678 -3.680222 2.9948072 1.0408001 -0.21888602 -10.115876 11.564876 23.743359 10.887382 1.503963 1.4793751 -0.51298237 9.691056 17.917776 2.1689053 4.0467296 -8.069577 -1.383954 -3.7558303 17.267422 2.710425 7.93499 8.123296 -8.340695 -4.248157 -20.515648 -3.3501525 11.805811 -11.659314 -14.74776 -13.835178 -7.7997985 4.80127 3.7333088 -3.625503 7.6315956 -1.1045663 3.0108373 -4.7234955 7.168319 19.30424 -4.55082 -13.2689495 -12.195113 -0.916747 -5.12304 -5.014581 -0.41993958 9.378179 -1.8557 1.8277291 -11.282155 -0.1730278 -4.276825 9.418314 4.616234 -5.6363893 13.028728 9.587002 22.991814 -0.7607651 -31.450272 -6.9781322 2.856881 -12.459562 -9.737869 0.049181044 -2.4092064 3.971476 -6.191855 9.2508545 13.347299 11.046657 0.44426903 -3.7879257 3.4471073 6.6194515 -0.6293777 25.03634 12.607399 3.1052349 -9.167404 7.2438493 9.3804245 1.4587703 -14.552156 0.40207386 -0.4190853 13.651244 -20.494297 -6.4159784 -10.148908 13.066938 -2.6198483 8.887374 -13.036296 25.236298 -3.7478716 3.8115058 -23.63779 -2.6664727 -0.057135276 9.414247 9.864715	3''-adenylylstreptomycin is a streptomycin phosphate, a nucleotide-oligosaccharide, an adenosine 5'-phosphate, an aldehyde, a member of guanidines and a purine ribonucleoside 5'-monophosphate. It derives from a streptomycin. It is a conjugate base of a 3''-adenylylstreptomycin(2+).
73399	-2.0012991 4.539573 -2.0398512 -2.242766 -0.55035937 -9.457207 -7.835943 -0.88513005 -0.18952963 4.5041685 8.39392 -7.806769 0.62920856 13.636399 6.9707384 3.0923393 5.694074 -0.158955 -13.821518 8.277513 -3.9850655 -4.9536104 -2.222648 -7.288157 -3.0367463 0.38143384 -1.990894 12.426939 -0.43277976 -0.6558062 5.703841 -2.0421941 5.8087873 6.2434626 3.7360454 1.2292097 0.2907594 3.2491536 -2.786859 -4.6038265 -5.1075373 5.188039 0.13932422 -4.90928 3.622191 -9.21302 9.334974 -5.9641123 0.213137 9.947686 7.1475644 -4.7358847 5.407938 2.3495483 1.7117226 2.5417778 -6.388273 -0.9610468 -4.7931333 -1.1418537 -2.8681579 -4.178619 -4.872222 6.833093 0.9028374 -6.002301 3.5114598 2.2121043 1.9106863 0.73262143 0.13922104 0.76478684 0.24198891 3.0399044 0.4502275 -5.131121 -10.827575 11.992323 8.616331 5.355803 -0.5674985 -5.0239053 -0.24094813 -1.7764777 0.44978034 -4.362907 -1.1222553 -5.0676417 13.395796 -4.8387904 -1.1510978 -6.8314924 0.45605296 0.43707603 -1.1524813 2.9017177 2.2970324 -0.63631654 -2.772294 -2.084869 1.7921164 -9.61333 -9.610969 -2.8755403 9.209162 4.3340015 -1.8849022 -8.845719 2.3839097 1.7957468 -5.4320636 -1.811536 -2.1288722 -1.072309 12.788896 -5.848887 0.6375284 -0.32332245 3.658599 4.4287353 5.0823526 1.9038146 -5.5876446 -3.0147645 10.71762 -12.813389 7.780476 7.442958 -7.3124256 4.0981255 0.72428524 1.2929016 -9.91893 1.5989796 10.454691 6.7302203 1.3556958 -2.565602 4.589393 8.699165 -3.1437376 -0.62401915 -0.9193702 4.2805214 9.20186 -8.432168 -1.3354576 3.321973 -8.981271 2.7178164 7.1780086 -3.0864675 -12.551797 3.0848362 -2.1308126 4.579811 8.947225 1.059166 2.087552 -8.63895 -7.6634407 -1.1067675 -2.33804 -3.973738 6.88526 -2.9964714 12.996008 7.108007 -5.060131 -5.7477574 1.1369267 2.6507187 7.237989 -2.894104 2.0006397 -2.5160522 4.4215517 3.859127 -5.9154735 3.737304 1.6337092 0.5632707 -11.260099 -4.255664 5.339302 -1.8122475 -1.5817015 -1.5506026 0.85189366 1.2476006 3.486011 -2.26672 2.4639554 0.9937725 -5.8030543 0.8488583 4.2361712 -3.125884 0.5291457 -0.94133437 3.6163006 -5.6389995 4.2637825 7.122679 4.0582643 0.30893347 -2.0896733 -1.5094326 4.2982583 4.2411327 -2.3937154 1.9927769 -1.5859331 -4.433446 1.8181552 4.046261 2.124446 3.7422223 -0.627084 -4.6774225 5.931873 -11.333647 -6.695532 0.8387723 -5.775489 -4.3205376 4.704218 -1.3793712 -0.23511419 -4.2196875 4.595617 8.560248 2.4557664 -0.2538128 -2.4449036 1.1877943 -3.7647955 3.3379807 -2.4998262 -3.230714 -0.16858001 -6.234023 -4.2988887 0.4726957 2.7474988 -1.271741 2.6908972 -0.4767673 -2.2792702 0.044431552 1.1551379 6.716791 3.566728 2.2076426 -3.9604104 1.4752164 2.4632134 -9.599953 -1.1766812 -2.254162 -4.2325025 -4.385335 -4.236763 2.9501114 -7.871247 -2.0837083 -2.8926497 0.77717465 0.7090877 5.916755 2.2895696 -4.9575953 0.1298779 7.5245247 13.090834 -2.3812788 5.9682097 4.143172 2.5031028 2.0423965 -10.762591 -7.997712 -6.538234 8.478281 6.4024024 -8.176729 0.4495098 -3.350439 8.918999 0.82520616 -0.43952918 -0.6228095 11.576434 -3.4803298 3.534568 -7.1956854 1.2293115 -5.134377 1.8607337 6.0839357	(+)-pinoresinol is an enantiomer of pinoresinol having (+)-1S,3aR,4S,6aR-configuration. It has a role as a hypoglycemic agent, a plant metabolite and a phytoestrogen.
66895	-2.0939188 4.139805 -7.1012087 -0.7303221 3.5864253 -8.580776 -9.69178 2.1036704 -4.980084 5.790942 6.1480274 -11.1136 0.9911667 6.1860976 4.7484856 -1.7855442 2.1683228 -1.6427864 -14.1703415 4.376568 -5.321452 -1.8538028 0.69196534 -4.8275805 1.4265723 -1.2674737 -2.4062262 5.2445636 -5.3703456 -6.741597 -2.6691532 0.72639495 2.7635095 5.81835 -1.8618655 4.6576395 -1.7153592 3.066446 2.125906 -0.69488865 -2.8293235 3.2875617 -0.35944307 -0.14952521 -3.839787 -2.2593942 8.368103 -5.9607577 -3.8710954 4.151278 4.5785594 1.9409955 3.3109899 2.5695453 -1.4583018 0.52044064 -6.8436046 -4.017938 -5.2400093 -2.8760393 2.9887989 -1.0035707 0.36192495 -1.4087207 -4.387546 2.1219478 1.3148333 4.2439156 -3.564135 4.8263426 3.6891146 -0.9996253 -3.7264886 0.595414 -2.7703693 -3.090828 -5.542665 5.1458044 10.808649 11.081546 3.1039891 -6.7056537 -2.0693803 3.6445818 -2.530253 -1.2953385 -0.44633976 1.4823865 7.361097 -1.9407793 -1.574257 -5.935719 -4.058276 1.6235297 0.7385925 1.5314761 4.9824486 -4.9781785 -6.29744 1.8548285 -4.3685417 -1.4138217 -6.6317406 0.53798556 6.206527 -0.7748331 2.7010584 -4.960724 2.8996377 1.6714792 -9.447644 0.07717197 -3.954301 -3.134806 8.141677 -1.186842 6.1906047 0.62650555 -0.9386712 7.520288 2.7459195 -4.6343937 -6.4120727 -4.6731834 7.9578233 -1.9465644 5.9452734 5.7665405 0.7525613 4.0956326 5.392667 0.0045612976 -3.8151321 3.5078933 3.1171606 -0.9583095 -1.7107027 -6.5587635 1.0919021 4.2530813 -2.5633883 -2.1126344 0.8373516 0.5053081 12.203315 -2.4140437 -4.4414716 4.854837 -7.448098 -0.40253305 10.932577 -6.701408 -5.8429217 -1.7230476 -2.830051 1.3696829 4.554921 0.58421886 0.5461031 -4.44885 0.4550739 -2.9953117 -5.7929587 0.4736233 8.3941 -3.9617195 10.705044 3.8015928 -2.782509 -5.7829 1.4577652 -1.6306254 7.9468465 -0.71045035 4.375805 -0.41701153 7.5412555 0.003884308 -4.4039445 -1.0187898 5.916075 1.206293 -3.548161 -5.7708974 4.9860034 3.734015 -6.17902 1.8131027 1.7769346 -0.22562756 10.656021 -1.2115716 1.43508 -0.26106262 -7.547043 -1.7017246 2.2931554 -0.30424273 -0.47525007 -4.6076126 -1.82091 -14.281655 2.4613461 2.6570458 3.3893037 2.9532068 1.4988165 -3.0686622 9.769392 3.942999 -5.2704177 10.781886 2.531781 5.2728806 4.2851 3.93893 -0.79782563 5.717617 -2.800096 -5.0317483 -0.109504454 -13.795341 -6.755915 -1.7290955 -6.9026537 -0.6887969 7.526283 -5.1909018 3.307287 -3.4690428 2.9656148 12.749062 0.4032331 -0.70086414 -3.3883362 3.8969824 -1.2988113 -0.17443088 2.204259 -1.793871 2.1083586 -7.066952 -1.985162 2.7613547 -3.818226 -3.6035497 7.6768775 -2.5676038 -0.9915255 3.9679382 -0.24031311 6.2306366 4.72359 0.8896744 -6.30023 2.7794015 1.8346994 -5.4150457 1.629388 -6.404946 1.6782168 -4.1656046 -3.6419685 4.6580415 -5.1372204 -2.6863925 -2.0114567 5.291631 -0.87074363 6.997511 0.55809885 -0.429578 0.7266841 9.050007 10.021019 -6.9735 4.96616 4.9871917 3.532023 0.34090096 -6.444318 -10.423081 -2.5264132 7.1064157 6.88409 -6.4865546 8.167311 0.023961358 2.6727917 -1.6162819 3.2120433 -2.4247596 6.5105667 -2.445581 1.8902684 -3.753867 1.7114135 3.6076143 1.385138 2.4934802	Prontosil is a diphenyldiazene compound having two amino substituents at the 2- and 4-positions and an aminosulphonyl substituent at the 4'-position. It was the first antibacterial drug, (introduced 1935) and the first of the sulfonamide antibiotics. It has a role as an antimicrobial agent and an antibacterial drug. It is a member of azobenzenes and a sulfonamide. It derives from a sulfanilamide.
49852425	4.5225153 5.3837967 1.9324026 -6.5384245 -0.6718036 -6.9555674 -3.252253 4.197974 -6.3087425 5.248726 7.8428173 -7.2640743 2.8968828 1.0103612 0.15793161 -5.236721 1.6481125 4.268075 -9.72025 2.2919197 -5.30062 -4.32503 -1.8790963 -10.502659 -3.84575 6.5475626 3.6328957 10.848488 -5.5413084 -6.0059185 -2.0209355 -5.06866 -1.852238 5.7927513 9.037168 5.9611235 -2.148719 8.987905 -1.0317442 6.673247 -0.81228846 -7.2666855 0.3271414 -0.9520075 -8.03716 1.9364798 -1.7439631 1.2844709 -1.993889 2.7626579 6.438881 3.7574775 4.903701 5.4103665 2.7413816 -4.570403 0.09975886 -0.6584817 1.1778722 -3.537091 -0.053367283 -8.05431 -0.71770567 9.230617 3.9261527 -0.29753393 0.99791443 -0.52968305 4.770385 -6.0609803 3.746748 -0.45691448 -5.9092684 2.9127944 -2.5616908 0.7527219 -4.3179855 5.771587 1.1562755 2.9527543 -4.9792557 -2.1111803 0.3680845 7.449357 1.6875517 -1.2450672 -0.74863577 1.9733979 8.298534 -4.14255 2.5363033 4.7891674 5.324572 -1.2774011 -1.1726394 0.40620393 0.27893773 -0.2833967 2.204215 3.8330307 4.3439555 2.1456141 -5.116775 -2.1262157 -6.7664347 5.5051036 -0.9544261 0.19518955 3.8558593 7.631376 -5.7488303 2.0020077 -9.15822 -2.6839156 0.08097641 0.43425107 -3.1146436 3.5096846 5.2937527 8.571736 12.014747 1.0756564 -1.5648785 0.28663126 4.6746354 -14.673177 7.083957 9.689255 -1.8480753 5.782938 9.219422 -5.891209 -3.6318743 2.5924523 6.02973 -4.0330853 2.6731563 1.7879828 12.056433 1.1617866 -4.655186 1.1462699 2.7381241 5.613179 8.895988 -12.643305 -3.9606235 7.574421 -5.472831 0.05165398 0.2520693 -0.59507716 -7.4548745 2.0509763 -1.9080666 1.5056525 2.2974184 8.620395 12.2923765 -0.49371064 -10.046425 5.096231 -2.123589 -6.3051844 6.542383 -0.59793365 4.032004 8.6336 -4.1191235 5.564086 1.4920679 8.734381 -2.0831282 2.4421222 -2.4988735 0.95167077 12.314001 4.4263067 -7.486165 -8.842708 3.2537954 1.6809185 -6.2890887 0.12933925 5.7156773 3.8197603 -4.6361012 -0.24083363 4.1754518 7.4285345 3.8181934 11.757248 -0.3172297 -2.3891592 0.026744187 4.322828 4.546453 4.4920793 5.4293156 0.6867434 -3.351451 0.6753202 2.905329 2.1869643 2.7987747 -5.3377275 1.0991759 -2.3456125 2.6262364 -0.63717914 -3.174496 0.7928721 4.197401 -8.255986 2.4742534 -2.9441345 -3.5916202 -4.4600105 6.375582 -2.691958 -2.2110186 6.273129 -4.230344 4.4286814 -14.373785 1.9057939 -5.26983 0.8543313 -4.918427 5.7142525 2.3886492 2.0986023 -2.3817558 -4.3975863 2.7436385 -1.2320071 8.585284 -3.0123525 -5.0935564 -3.902247 -1.3531885 -1.9776728 1.4194605 -3.6255598 1.8247526 3.965648 -0.28923768 -1.1545588 -3.8651292 6.445312 6.8214273 1.0590456 -1.15734 2.193838 1.9517871 -3.2966368 7.492757 -3.2305293 -6.717232 -4.054305 3.6287556 -5.96751 -1.168117 -3.107781 3.9426239 2.479669 4.73416 -3.7766955 7.2698317 -3.0265532 -5.076529 -2.3347971 2.682865 3.2825608 0.6205127 9.426752 -0.5897461 -0.0629285 4.601835 -4.504564 -6.3612227 2.5274172 -4.025197 -1.021355 7.844626 4.281157 0.9532719 -1.6994411 6.753004 4.722364 7.616766 3.1392891 4.674215 -1.0651456 1.4904513 -4.0836663 2.34955 1.4283661 4.885931 3.4768393	9(S)-HPODE(1-) is a monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(S)-HPODE. It is a monocarboxylic acid anion, a HPODE(1-) and a 9-HPODE(1-). It is a conjugate base of a 9(S)-HPODE. It is an enantiomer of a 9(R)-HPODE(1-).
46173153	15.226969 38.38503 18.89528 -34.750965 4.695227 -56.106663 -7.701768 29.457363 -3.2724063 21.725208 31.289875 -40.824326 -9.8844795 -7.7359085 -5.0751896 -22.151384 1.9741445 12.175867 -71.20156 21.839167 -42.657753 -48.910294 -21.803402 -58.334793 -27.004972 32.994625 10.288353 47.84481 -25.360687 -35.30974 6.1844177 -33.515945 -7.385783 38.9895 54.714523 23.569824 -23.8566 75.53079 -10.454969 30.954649 -35.438923 -22.100277 -0.20670688 -14.486165 -50.236954 -2.070458 -7.900535 21.03772 -13.263871 51.49178 53.23551 7.413446 39.282185 26.290443 42.770035 -26.63648 6.919496 9.5845995 -12.955749 -16.940142 7.7700844 -56.212032 11.347068 66.54673 14.753341 4.396144 13.056792 -3.3708234 22.578638 -17.752935 -2.685504 4.223884 -45.38231 30.038788 -10.836387 -2.4450712 -35.171505 40.58827 5.5760994 17.267931 -47.855465 -26.510239 -7.320516 27.416574 18.563234 -13.313384 33.3467 25.14438 65.03752 -21.663803 8.524081 25.358498 16.868732 3.3501892 -9.277705 0.6463742 29.783567 -4.536834 20.323238 18.268488 42.317654 19.006203 -42.94381 -11.7700615 -27.877443 19.81244 2.110335 -2.1807876 14.84839 54.814003 -37.24485 20.62669 -28.997093 -1.3387887 38.01045 -9.194159 -13.144571 18.096676 45.104435 41.09082 61.126694 15.743554 -57.990715 -11.571284 28.249392 -86.9491 59.392952 64.99748 -9.102507 39.804447 49.54268 -15.476718 -46.338554 48.222313 64.21358 -5.474365 28.272932 7.700376 84.807755 18.809814 -33.172913 -0.010455847 -0.4546342 31.538504 79.32434 -77.37924 -21.956543 73.32823 -44.130047 10.4133215 23.582111 14.796215 -48.5454 8.574914 -14.293022 27.914644 59.08129 64.0767 85.932526 -9.770348 -68.65592 8.045673 -43.611946 -32.702713 34.280468 -12.354452 70.83038 44.242676 -49.407787 30.55149 32.657944 56.474266 9.868042 -1.7244892 -16.862343 -4.29188 84.20696 46.961483 -44.45505 -59.42518 -6.2318583 7.7266965 -38.04798 9.229719 30.148256 14.1961565 -8.778228 -1.9740467 34.733814 36.657326 26.510134 69.85822 -4.0973372 6.912106 -7.9846406 13.523808 17.659702 28.088903 18.058788 7.7174625 -39.328312 -8.218536 28.459066 43.192955 21.829325 -26.115551 8.460283 2.786926 9.034432 28.69597 -11.032223 -13.109703 4.9437256 -36.920498 -8.766563 6.9158 -34.658348 -9.05177 50.30137 -15.753245 -16.207705 22.56237 -26.647415 39.324886 -85.2428 -10.483732 -33.54705 12.081164 -25.500875 36.346092 3.4741971 20.682018 -19.993603 -23.143637 10.534294 2.2518187 68.41417 -2.2711785 -39.390594 -9.224878 2.5837212 -9.154029 11.479167 -18.743824 36.76624 7.9564247 7.0419054 -16.094507 -22.631157 21.500837 35.039284 3.3953762 -12.5253935 13.917858 11.04119 4.80258 25.88124 -53.798584 -28.327768 -8.886455 -0.705422 -31.267992 8.165695 -22.283781 35.431194 -7.9694123 7.853713 -16.710506 47.928616 -21.365013 -15.104628 -7.714977 12.74637 7.859253 38.376865 59.47464 -16.820333 -38.408825 32.325687 -5.108779 -16.145033 -12.743958 -16.983646 -6.2351637 49.40389 -0.4018139 -0.4404106 -16.062553 35.711594 14.647702 51.037983 -3.2289555 56.540085 -12.734229 17.720043 -64.668526 8.2129965 -6.2827387 32.033882 35.620987	Phosphoethanolamine-Kdo2-lipid A(6-) is hexaanion of phosphoethanolamine-Kdo2-lipid A having anionic carboxy and phosphate groups and a protonated primary amino group; major species at pH 7.3. It is a conjugate base of a phosphoethanolamine-Kdo2-lipid A.
70678625	5.902523 15.672136 5.5242357 -4.5358973 -6.447778 -31.736338 -2.9976423 -3.9232688 24.040318 16.39849 10.044276 -16.768827 -20.725952 30.531351 13.681966 -1.7119557 27.960201 -16.24779 -46.66175 23.448036 -12.329195 -38.160942 -27.126062 -3.8266234 -26.463129 8.632608 0.43448398 27.882101 3.3971725 -17.011889 8.5005865 1.0090741 0.83480895 20.429262 42.04331 -3.4410758 -9.556517 21.652822 -6.99248 -2.0687225 -27.386011 11.765231 17.9629 -3.1293976 -6.59968 -1.9554551 -0.54184556 8.919796 -4.84568 36.28796 17.831526 -15.848764 20.219854 0.05212933 24.43676 15.068822 -7.182528 26.98456 -8.58559 -2.985243 16.73471 -21.68512 -5.0465584 28.606441 -14.2150955 -8.952728 8.336935 11.776819 0.33153048 -18.848701 -9.949886 6.552557 -24.048079 5.08364 8.998847 -15.120594 -24.09159 32.876167 4.014887 10.037663 -16.937326 -11.853326 -8.169856 14.575497 10.252814 -9.235466 17.21496 -5.160539 25.149399 -10.058884 5.1224327 -3.99876 -7.2380247 4.778904 -3.2510915 0.16347866 11.368656 10.687464 -7.70679 -10.8910475 16.09895 -16.754461 -26.344076 2.8365872 23.133196 16.880608 -9.445988 -11.802955 -2.800502 18.555521 -22.077663 18.938488 12.744792 -5.104337 33.516357 -21.623367 -6.9281507 3.4959223 23.809671 22.690987 19.409708 11.576706 -22.337076 -7.594679 21.831085 -46.358776 33.85336 14.733237 -24.667645 21.099463 -0.8674903 5.820311 -29.751478 25.119442 44.08488 14.832131 14.05383 -2.229449 33.15321 30.754887 -21.429869 1.4435973 8.2773485 9.509087 33.3439 -18.679676 -22.57472 29.371119 -23.63961 3.175833 5.839379 3.6813498 -20.746279 8.641392 6.8646584 8.5541935 32.276993 21.445248 38.495087 -12.78675 -31.481865 4.1798234 -18.445595 -3.2999632 -8.970029 -0.7196543 54.81093 13.401392 -23.921457 -6.974483 17.064247 25.265186 10.372371 -2.7877274 -8.829465 -1.846664 12.813787 24.758345 -7.0396276 1.5828782 -25.011194 9.46811 -24.774282 -1.3757198 8.724639 -5.9145627 -1.8271208 -10.220941 7.470715 -0.709052 18.537325 13.891888 7.8707557 2.2765622 9.342635 11.653957 11.353261 -1.5250487 5.517664 7.963813 7.747107 4.019268 15.317309 32.229233 14.1468115 4.914767 4.387831 0.15960838 3.5624685 20.372917 4.2211895 -5.8280277 -23.841131 -16.620026 -4.9232516 13.736856 0.14872742 -1.3884993 7.231667 -6.186109 4.218362 -12.224371 -6.2359877 12.839246 -3.9054132 -28.900793 -18.387337 8.143177 11.718617 15.036129 -0.092498034 5.250201 10.89748 -2.2891097 -1.5454139 5.5107875 21.606352 -0.63326555 -24.398142 -23.628586 -13.234841 -2.474397 -9.239032 1.9749298 4.9237514 1.659789 0.68101233 -1.4370311 -8.664965 -12.578294 5.0023046 6.230555 -14.520408 9.461361 12.22344 25.478365 5.6098194 -28.212576 -5.8891087 6.769861 -24.69436 -4.8289623 -3.950894 -1.1590087 -1.3159308 -14.386299 14.751656 5.953298 20.29569 -6.5443068 3.8997414 -1.4567405 -4.802043 14.831726 32.14387 20.160343 -4.4435196 -6.5774703 6.2318645 1.7177399 -11.574931 -10.863987 1.774319 1.5626116 12.237323 -20.636526 -26.102768 -7.3611917 30.119055 11.444397 11.887916 -11.046684 44.676147 4.9572883 -0.54403234 -38.283913 -1.4388322 -11.813142 14.68385 13.945457	3beta-O-{alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-L-Arap}primulagenin A is a triterpenoid saponin that is composed of primulagenin A having a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia pusilla and exhibits cytotoxic activity against human gliboblastoma U251MG cells. It has a role as an antineoplastic agent and a plant metabolite. It is a tetrasaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a primulagenin A.
51041755	1.4543262 6.049336 -4.086707 -4.2381077 -3.5140698 -6.3061166 -7.080836 1.8452718 3.0437527 3.8230479 9.553768 -9.430631 0.82692087 14.742216 5.167462 -1.5384642 10.316094 0.3076071 -15.046336 5.134533 -1.6378802 -11.459268 -3.2666714 -3.596175 -2.893621 -2.2170842 -0.40199348 12.967654 -2.7185748 -5.626382 2.0067408 -3.107607 2.4604468 7.290083 5.0904827 5.439912 -0.58292073 5.6047854 -1.108229 -0.70443594 -2.6231375 3.0633075 4.385517 -9.197725 0.80331874 -3.9188435 5.3689127 -4.164893 2.0429475 6.7021446 7.1407127 -3.7126603 4.0547767 5.3265057 -0.3050605 4.3768444 -5.3456655 -2.174599 -3.3101482 -2.095555 0.35825044 -5.771432 -4.3200583 7.403515 -1.0128059 -1.6001458 3.682946 4.613117 0.30738875 3.704044 0.88352764 -1.473744 -4.725411 0.0092393905 0.47007465 -3.292315 -8.267465 13.690984 9.642921 9.698563 -1.8859141 -4.494049 0.7417264 5.651315 0.34610993 -3.9328127 -0.13816333 -3.887763 14.753425 -6.6645713 -1.7539482 -1.4914407 -0.2915339 -0.7421539 -1.714204 5.197051 2.903058 3.1114757 -3.157531 -0.6961112 1.3473766 -11.560264 -10.782004 -2.802751 5.4463005 3.496026 -0.54961413 -8.513666 -0.21551162 2.871902 -5.769863 0.36814028 -2.8371248 -2.273947 9.042195 -2.971627 0.26076305 -0.6964809 3.844667 7.8410525 4.879206 1.0673437 -5.0826783 -2.31901 7.6743746 -11.560436 9.717682 4.392685 -3.8790324 5.9776363 4.856761 1.7150593 -10.682781 1.9784533 13.753267 6.4483094 1.8719542 1.0114143 8.994197 11.380134 -4.2565293 -1.5046433 -6.0513997 2.8923 6.813556 -9.359937 -5.335657 3.0222957 -6.877871 -0.38662505 3.6110694 -1.768409 -15.676309 3.7606902 -2.1383069 1.6869366 7.751504 4.38445 2.9799905 -6.870993 -6.491194 2.9400034 -3.5594704 -4.543226 4.062345 -3.8437977 13.233592 7.0200777 -7.2376137 -3.3317633 2.262945 6.999558 5.292798 -0.4738944 -2.3389082 -1.6804365 5.0882044 6.167619 -3.640607 2.1916916 1.8165469 -0.5008299 -11.514558 -4.1771717 3.5097494 -2.496704 -8.684936 5.9202957 0.7369884 3.0444942 4.9258466 3.9448335 1.268753 -1.384183 -2.3694842 -1.5042896 5.924831 -3.1639585 0.74786776 0.925544 -0.17273872 -5.9038305 2.053302 6.312506 0.4250107 2.1068928 2.2735372 -1.8733053 6.011976 4.976766 -1.0250523 4.005035 0.63108814 -4.1692724 2.8712146 0.63381404 -1.4039335 1.993724 0.7706816 -0.49929973 3.13365 -5.1078863 -5.3959327 1.638977 -6.687405 -4.018474 5.164328 -1.5581229 2.8708787 -4.1799607 6.042084 7.0714736 3.03841 -4.6018224 -0.7362708 2.1318645 -0.17558143 0.2380096 -2.014222 -4.748099 -1.6991788 -4.6386952 -6.173474 1.4687455 0.44516858 -4.1807923 3.3008113 1.703607 -3.1246493 -1.4082948 2.2176907 4.453907 1.7281284 0.19050944 -2.7711656 -0.6963033 2.916395 -4.03418 2.851468 -4.5046964 -1.6267192 -5.5474887 -5.552513 2.597222 -5.6821694 -0.30231223 0.4528898 0.9685604 1.8152182 1.9909142 4.2487946 -4.0716543 0.22402011 11.814712 7.42166 -3.4181986 2.179431 5.3750277 0.9106503 -3.7778862 -13.130038 -5.2970347 -5.7710443 7.3633733 5.910274 -5.7715898 -0.38047767 -0.13429849 7.5428905 1.9292742 2.9752955 1.3219799 11.186891 -1.6170076 -0.04908442 -9.89613 3.583399 -2.1611156 1.453219 7.443316	Comazaphilone F is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of catechols, a member of isochromenes, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
86289654	6.465183 11.501568 5.8535104 -12.413179 4.1574426 -10.306301 -5.907526 11.430643 -7.4876347 7.7636914 13.824451 -12.456184 3.4137385 -5.316618 -2.6360924 -8.695955 -1.0558915 11.490066 -17.417723 -0.34967205 -10.6383095 -6.1601467 -1.221856 -21.294827 -6.8624434 12.13732 0.20505998 16.682735 -11.819158 -10.9027405 0.9304001 -10.049531 -3.8296933 10.209222 15.288025 9.715683 -6.9973216 24.836594 -3.0613046 10.634333 -5.261305 -15.4444475 -2.7432349 -7.8042994 -18.679192 0.851803 -1.7999636 6.0507956 -2.8163822 10.191556 16.701582 5.532002 12.048207 9.806431 10.142604 -14.338999 2.201554 -3.5492792 -2.527965 -6.360402 -2.0646603 -18.45483 2.505696 22.165594 9.486607 2.182855 0.7855348 -4.437685 10.587665 -3.4373875 0.004044564 -0.55960387 -10.624592 10.273424 -4.599354 2.3436315 -6.251127 11.82959 3.363382 4.7598925 -11.68505 -3.8442183 0.34264004 11.095352 2.7136698 -0.5929229 8.752635 8.498529 22.472084 -10.665653 4.2515216 10.983163 11.023758 -2.765601 -2.857384 -1.9385202 6.9026513 -1.8905585 11.650956 11.194874 10.869187 9.413478 -9.4850645 -2.2584155 -17.32231 7.007402 4.666703 -2.0543466 7.02533 17.941412 -9.421429 6.280785 -16.053944 -1.4863955 4.632398 2.1777182 -5.1604667 4.5889964 12.027084 14.629433 23.021338 4.7282667 -13.3252735 -1.5477632 8.981709 -30.03206 16.797297 21.450338 3.072371 14.907248 20.67284 -11.479459 -8.443695 9.703663 14.70824 -3.411417 9.064556 5.8084526 25.34285 2.6381912 -10.914589 0.99243796 -0.30587852 9.131167 21.128777 -27.593855 -5.9209476 22.565351 -16.637407 3.0450277 6.595506 2.5649083 -14.778511 2.5156531 -8.069351 7.7103944 12.082379 21.050983 28.203007 -2.8749685 -20.39309 4.5694976 -12.136271 -13.210615 14.866375 -1.034951 12.098589 16.75483 -13.2106905 14.434822 10.746795 17.270462 -2.229682 0.90261614 -4.764595 -2.9799027 26.59373 9.415419 -17.923851 -22.399021 2.3769279 3.780575 -8.527615 1.6506464 11.916038 7.64522 -2.9041681 1.7423785 9.697461 14.6235 4.406801 26.232924 -3.8121612 -1.1622876 -2.8646626 2.0349517 3.718729 11.744019 7.194172 3.9402869 -15.72211 -2.102365 7.5200663 8.744151 4.439942 -10.59746 1.4905078 0.9334256 1.4258847 4.936508 -9.485261 -2.7167766 8.157283 -16.523258 -1.458774 -1.4435616 -10.590619 -3.0190058 19.616186 -4.9217863 -6.673876 11.3963585 -10.730288 9.38695 -32.161854 2.64518 -10.014869 0.30237958 -11.30262 11.514353 1.9221904 6.1517816 -9.521742 -10.175399 3.3674212 1.4337189 23.636408 -1.2845433 -8.654342 0.8812095 0.48762363 -3.0178103 6.292207 -6.886332 7.1544724 4.5298686 2.8210292 -2.9338462 -6.31254 14.979456 11.040444 -1.6634042 -0.8229266 1.3551996 3.9005 -4.421454 10.6760645 -16.558842 -10.600805 -7.1729674 5.3496256 -9.673301 -0.030970097 -9.2323475 13.542865 -1.2333024 0.5824983 -9.495777 13.924393 -6.7906036 -9.407697 -4.426477 5.417084 1.921814 5.4184346 21.760042 -6.312695 -11.679192 12.384501 -5.5376143 -6.0305023 -2.8528914 -9.258177 -4.48651 16.995838 6.5893035 3.7750187 -6.013705 11.494525 8.663684 16.080666 4.729057 11.547733 -2.8995283 9.355475 -12.488364 6.0266137 0.28642413 7.115522 10.243946	1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 32:1 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a phosphatidylethanolamine 32:1 zwitterion and a tetradecanoate ester. It is a tautomer of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine.
132282458	9.247575 21.72086 7.717385 -11.030015 7.6990623 -29.400743 -5.0578938 18.540712 7.098959 15.653668 17.557676 -16.722597 -5.1088495 8.670382 5.886891 -11.326263 6.133962 0.2554907 -41.246704 13.975487 -25.638494 -25.002777 -21.538136 -23.385832 -20.767836 12.732301 4.2682433 23.168264 -10.121323 -17.913042 0.04758507 -4.9832726 2.9087803 19.900402 27.018667 10.366026 -0.55783963 29.090094 -2.88093 7.6314 -19.09377 -4.2881722 -2.8689775 -8.041968 -21.62012 0.10655904 6.9097466 1.904279 -3.999086 15.860822 26.95247 -1.8926127 19.149881 11.375244 24.671406 -8.538171 2.618559 0.20422426 -9.465276 -12.552234 5.4450054 -18.024355 8.740725 21.028843 -0.548021 -2.1831925 7.7489347 2.3291457 6.7725554 -2.5280654 -0.08631872 7.8665676 -24.155724 12.362913 -2.3216376 0.24696895 -23.282196 13.498964 6.2752733 7.680417 -16.041685 -14.355401 -1.6481795 10.6036 5.3817196 -4.0039105 16.620823 10.071224 23.735748 -12.513135 -3.4663076 3.214765 9.2937565 2.3342814 -8.581401 -1.4943973 17.570831 -2.3702035 8.978063 6.016598 15.080722 10.434382 -15.55749 -2.3606415 -3.5971453 1.8122793 0.7653516 -2.716353 9.689164 28.26914 -23.18879 -0.08692022 -13.000368 -2.5834475 21.261637 -3.5515132 -4.0198197 2.4277642 19.690828 18.627607 27.047852 -0.029188193 -32.184002 -2.348636 14.9524975 -36.809464 35.413296 21.641672 -5.289979 25.044807 17.865288 -3.758331 -23.082125 24.482388 32.847954 2.5022018 12.978197 1.1000382 35.20539 18.65644 -6.5478697 -5.2616577 4.29743 19.671871 36.85087 -30.05082 -9.942634 37.146797 -29.721182 4.277324 19.534462 3.5891752 -26.697903 2.748578 -9.534275 8.861744 26.141228 28.085133 34.091167 -12.291992 -23.651834 3.6705399 -25.926863 -14.196978 13.453056 -11.374132 36.095146 19.560516 -23.66541 2.627159 12.01868 19.321785 11.164644 -7.9682713 -0.58361953 -7.9607935 33.39134 15.463927 -6.4814177 -12.678365 -0.096692055 0.82735324 -12.582353 -2.2891104 15.24452 1.857687 -3.436058 -5.2478614 6.767132 4.349577 17.76344 21.223743 0.9412155 -2.3293278 -7.8915424 7.1752577 2.4935892 0.989918 0.88444906 0.49091974 -13.126001 -11.255254 15.136439 23.374245 5.730866 -1.090137 1.9378008 -2.723221 11.751093 15.450859 1.1532667 0.8669027 -0.6918895 -3.4101706 -2.4270217 13.074153 -7.8965435 6.3929653 17.181221 -3.6145744 -4.3779545 -6.194534 -11.561237 11.235435 -26.64253 -12.619756 -9.267476 0.33695197 -0.83247274 2.3976738 -1.544024 14.079196 -7.487653 -8.158345 0.4338693 2.5614681 27.957418 -4.0377665 -7.044775 -5.816893 6.132235 -2.8997073 -0.44848132 -8.306708 17.128506 1.5513947 5.6420393 -8.778556 -5.2063923 0.9222521 17.940365 7.558487 3.925505 2.6779492 -0.16376296 9.35731 8.397556 -27.811916 -10.275433 -5.4578643 -3.6954727 -11.980413 -2.530583 -5.996756 10.683436 -6.269229 7.1032867 0.112861186 16.111238 -7.994755 -3.8088763 4.9004064 15.780477 -0.40918148 26.616125 14.034008 -3.1799867 -18.739965 5.06824 2.595788 0.2623642 -10.260415 -9.709566 -1.450033 19.24835 -10.466932 -2.2983744 -9.376638 14.743121 -1.1320611 20.509579 -0.6161502 22.966618 -6.1864552 7.0484853 -24.843245 -0.14314646 7.353575 9.966297 12.071747	Oscr#24-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#24-CoA; major species at pH 7.3. It is a conjugate base of an oscr#24-CoA.
145864717	-1.1174437 20.79207 9.701426 -10.886252 1.8952003 -45.5332 -0.84435093 8.065701 14.334393 12.989301 9.939259 -23.65654 -17.342703 9.916836 7.141119 -11.91748 5.4377484 -7.1709976 -61.094246 22.523293 -23.633116 -35.500008 -21.645481 -28.98087 -20.962973 16.597378 5.4200873 24.662163 -8.147181 -19.790129 5.1750665 -14.219395 1.9057382 28.345213 42.55003 9.921815 -20.262102 40.508453 -4.4066296 8.078815 -24.188946 -5.134976 -2.7438185 -1.1367775 -21.311726 -0.98054075 -4.4501705 19.400126 -6.5074863 50.140648 25.550457 -0.88364935 28.458237 14.235716 31.791023 -8.196628 -4.143554 17.819872 -8.356198 -9.741687 7.078837 -30.399782 3.7907937 32.100925 -4.3267636 -1.2587874 10.384396 6.193786 3.3111813 -17.088015 -0.72765034 4.5272956 -24.94031 15.202101 -2.3787065 -12.268972 -33.133358 34.125404 3.3112426 10.983253 -26.023945 -17.779346 -7.8905444 18.082943 13.535935 -7.025561 23.098654 11.9483795 36.73411 -13.86366 3.2417817 6.636362 3.8964047 3.8194513 -2.8103619 -4.317292 20.517467 3.2783742 5.4467235 4.7415686 23.64457 5.711794 -35.578663 -2.5550773 7.4595966 14.7661705 -0.34063655 5.177936 6.6488123 25.047098 -24.24201 17.407904 -3.7855859 -7.5574503 33.716953 -17.920807 -11.601487 14.34263 29.718647 31.783949 35.954334 12.792115 -37.91585 -10.425901 21.484571 -58.388878 42.064487 31.485945 -19.792728 25.250067 18.31546 -3.404683 -30.66518 38.196777 52.808277 3.1987708 20.018902 -2.0364747 49.18625 25.057434 -27.843765 0.082474604 6.8912873 16.25181 60.66561 -34.88892 -23.160816 48.12415 -32.288307 5.2063065 20.667936 8.544415 -29.840948 9.868362 -5.613828 16.192951 45.916943 34.43669 56.55564 -9.096216 -47.004704 3.0603015 -29.354172 -9.638028 21.88456 -4.6038027 63.592083 26.075733 -29.687254 9.481259 22.034338 34.72729 15.030688 -7.0103803 -11.823321 0.6605257 49.157764 36.39894 -24.07616 -23.145319 -19.505863 8.86034 -27.17842 4.46383 14.984074 1.5797467 4.5098476 -10.937394 18.968048 11.665442 17.599213 32.155014 0.6322001 11.766839 0.81007016 15.735148 8.9036455 12.653256 10.549243 6.1482053 -8.56292 -6.4436226 19.172401 34.218735 16.362343 -11.927034 -2.384252 -1.635675 -0.54344743 18.329773 -1.1462247 -6.5712285 -8.210941 -19.70174 -6.982526 14.789677 -14.329688 -2.8119354 20.246824 -17.449232 -9.261649 1.9523523 -9.667967 25.5113 -38.159977 -18.228186 -25.251137 7.910845 -1.0933074 21.634766 0.82197034 10.93597 -1.0728916 -2.6129034 -0.6027403 0.13105151 38.578606 0.9233575 -34.016068 -13.363744 -5.673705 -10.451538 3.286407 -8.094642 22.280437 9.032755 8.508962 -18.749216 -12.266361 6.7378097 16.767635 6.2546506 -12.611875 15.374329 11.616557 11.039473 8.891779 -40.03516 -21.83256 1.2910819 -10.656765 -20.881691 4.374976 -6.733556 12.112299 -11.119321 14.568665 1.4336234 31.281914 -7.204972 -2.1425903 -5.66763 -0.0663812 7.893001 35.884617 42.54111 -6.746527 -19.804283 25.252398 3.386149 -7.9906125 -9.6854725 -3.3956616 0.93406653 37.29767 -14.153955 -10.476594 -6.766404 35.67258 14.940029 24.90823 -11.390187 48.20118 -6.668564 12.51397 -42.787434 1.5646592 -9.613829 24.185658 17.511072	Alpha-Neu5d5N;1,5-lactam-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6SO3Na-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-O{[2-(C14H29)]C16H32} is a neoglycolipid consisting of a linear pentasaccharide made up from one lactamized sialyl residue, two galactose residues, one N-acetyl-6-sulfonatoglucosamine residue (with associated sodium cation) and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is a neoglycolipid, an oligosaccharide sulfate and a glycoside. It contains a delta-lactam ring.
12328	-0.38963124 1.8703063 -0.25703207 -2.4606442 -1.3366607 -3.3320816 -0.8066193 1.1209693 -1.0623654 1.0016603 1.3678031 -2.8249736 0.53377616 -0.25809103 -0.6666514 -2.1544187 1.9350327 0.73087966 -3.9560513 1.8450656 -1.0081303 -1.734362 0.08232422 -3.6654363 -1.1557308 0.6856696 0.512021 2.9206717 -1.9682735 -2.9561884 -0.6493412 -1.9308666 0.5787312 3.8266027 1.6266419 2.5126495 -1.5270212 4.5465918 0.8276486 3.5231335 -1.3244576 0.17204891 -0.057100356 -1.408335 -3.7548451 -0.64404094 -0.58282405 1.0259686 -0.58219874 2.7806077 2.5439403 0.57922995 1.8353714 3.1817827 1.572474 -0.35128525 0.60090834 -1.2313534 -0.42051136 -1.4471458 -0.38701457 -3.3351412 0.4492356 4.006261 -0.75458384 -0.052378595 0.98203456 0.47000208 2.4698353 0.17391115 0.8473501 2.0095327 -2.3708162 1.2989413 -1.0805541 -1.6621315 -2.6545355 2.0493414 0.6025926 2.0535884 -2.2541165 -2.7195117 -1.1227713 2.3400574 1.8151126 -0.75853723 -0.9179932 1.5020586 3.2030447 -1.5373151 -0.31105256 2.3055708 1.8640333 1.9932829 0.38758636 0.30194625 1.3812972 -0.6672441 0.9905275 -0.017761543 1.1705457 -0.6237384 -2.58586 -2.0497062 -2.6810095 1.546823 -0.52661514 -2.028153 0.5796965 3.1389444 -1.3456248 0.33046132 -3.4701166 -0.36720896 -0.21134922 0.12349763 0.74854064 1.506364 0.6194722 2.1211243 2.846054 0.5379438 -1.7857437 -0.84557843 1.3122212 -4.4089646 3.225564 2.7240202 0.06720123 2.1415076 3.4251027 -1.1734971 -2.42171 2.2126985 2.80609 0.04646615 0.6115872 1.6435058 6.469103 1.5325038 -2.268142 0.17396237 -1.0413977 1.8709152 4.4435186 -5.924621 -2.3292615 3.1026258 -2.7513964 1.5595418 1.049073 -0.15540509 -3.9914382 1.2583529 -0.8129972 1.3669221 3.399499 3.591956 5.868721 -1.4634569 -6.2264423 0.6459991 -1.498256 -2.4293237 1.7230026 -1.7570679 4.5687156 3.7826452 -3.4657152 2.1634839 2.0146198 2.6998286 0.47306633 1.3247753 -0.33240718 -0.50675446 5.364018 3.2196774 -3.2884083 -3.581928 2.0724292 -0.93608546 -2.5764124 1.4848526 2.9201252 1.1090158 -2.9360583 1.1388911 1.1926571 2.8858914 2.2905378 3.6927996 0.8919053 -1.2512299 -0.9631048 0.0071573853 2.956972 2.3054519 1.5802637 -0.070655495 -3.460827 0.32926327 1.4928783 3.0673323 -0.40144494 -1.6927857 1.2838765 1.583888 1.1324348 2.123881 -0.78545743 0.6031318 0.8446359 -3.3304284 2.2522318 -0.68900317 -3.5224073 -1.20178 3.7186573 -0.06416486 -0.41295704 2.5415807 -2.8441954 3.1031706 -5.6257396 0.80811745 -0.5286999 2.6089056 -2.7118173 1.1525911 1.3428757 1.2370431 -3.02584 -2.6170743 0.4896049 1.5686668 3.5574849 -0.1336397 -2.2366512 -0.33536038 0.059611574 0.3308324 -0.16821383 -0.36005217 0.22042921 -1.653385 0.94883794 -0.33161947 -1.9779661 0.9633343 2.9634364 -0.3957424 -1.551882 -0.52361536 0.64107597 -0.32362452 2.7541575 -2.0073621 -1.4423633 -1.9497485 0.5624411 -3.5685384 -0.26206052 -0.5368023 0.99413353 0.24072802 0.2275452 -1.6046187 1.9321765 -2.0038347 -2.0316622 -0.44581276 3.04567 2.6101496 1.1920565 2.6801584 -1.526795 -1.4377286 0.5207472 -1.1788709 -4.0329537 0.76805496 -0.55225086 -0.7264663 2.7195501 0.254645 1.3270833 -0.8874714 2.9455276 0.2619993 4.753744 -0.16980577 3.4061775 -0.97793216 0.38546026 -3.217529 1.3570132 -0.6536815 2.8596876 3.3259778	Monomethyl adipate is a dicarboxylic acid monoester that is the monomethyl ester of adipic acid. It has a role as a metabolite and a plasticiser.
24906252	-2.0810053 9.307763 0.41390312 -4.435644 1.4227357 -12.778633 -6.4251323 1.5526115 -0.22277614 2.8881762 6.01477 -11.000792 -3.496649 10.363296 3.9263115 -1.540858 3.4698794 -3.2212994 -21.031801 8.274038 -8.560815 -8.101135 -4.7124405 -9.54988 -4.1165485 1.6709776 -0.24372657 9.934426 -1.7883923 -5.7468967 1.4768004 -3.6703153 4.1797585 7.6160607 8.240626 5.4704328 -0.6439145 7.243683 0.21034835 0.19376247 -8.359779 1.1929994 0.30549175 -5.518511 -3.8893201 -3.4781556 7.062893 -0.6793568 -0.92419684 13.691794 8.512115 0.25624865 8.7701025 3.05518 5.956659 -0.38592064 -4.2384086 -0.88212633 -6.327522 -2.7870314 -0.29703054 -5.267617 0.703805 7.330602 -1.5710853 0.9828152 2.778948 2.7059047 -2.0232475 -0.18159254 0.33982873 5.307846 -4.4236484 2.263081 -1.3845143 -3.4707196 -8.758779 11.792214 6.2479024 6.4041185 -0.9117274 -6.029559 -1.161697 0.5171552 0.7357675 -2.4664564 6.6491976 0.92045516 13.881446 -3.613399 -1.4389501 -6.337084 -0.42284256 0.7266563 1.3933322 2.0171382 3.4977221 3.6156533 -5.068587 -0.59975225 3.7156806 -3.7156756 -12.76487 -3.118398 7.302585 3.022239 0.9507636 0.025516935 2.6355898 3.2803419 -6.103528 -2.8206336 -2.8212714 -4.742494 11.108259 -7.46974 0.7698276 3.2310061 4.3226113 7.931266 6.842821 -0.16533612 -11.699923 -1.9489417 7.821668 -13.731289 10.567958 10.090814 -4.9952435 5.127237 6.1872945 1.9212482 -11.64615 9.0619955 15.492697 5.0174146 0.86578536 -3.5054662 10.857289 8.484958 -6.3702893 0.3855609 1.5908623 4.61907 18.148954 -12.120459 -5.1352754 9.198929 -12.597185 4.125916 11.567819 -2.5336826 -15.978462 3.4536328 -1.5667325 2.9477313 13.266096 5.992457 9.117762 -8.410865 -9.24009 -0.3510752 -7.267747 -5.004603 8.379439 -3.7251408 21.96924 6.892059 -7.126719 -1.7618394 1.9704775 6.200778 9.679886 -3.3394969 0.7083256 -3.036256 10.198611 5.007156 -7.1842275 -1.7145365 0.92586565 0.80709493 -10.173114 -2.6959713 5.717952 -1.0770217 -2.720245 -1.060146 0.9526243 0.42638242 9.113042 2.8012407 -0.4774404 1.1146908 -3.872068 1.577644 3.3456764 0.30636123 -0.25854984 0.028954692 2.260179 -8.5253105 4.569605 7.9580083 3.7549562 -0.06626743 -3.1255994 -1.9905216 5.7420244 5.842779 -2.1623733 5.233911 -0.14748414 -2.011364 1.1021 5.4834576 -4.2321634 3.904754 3.1481514 -6.4022684 2.1590488 -10.119103 -6.476061 3.8720086 -10.088066 -4.412814 1.1804379 -2.7150197 2.4972043 -1.5974236 5.0485225 9.395849 3.0252714 -1.0183672 -3.033742 0.16367882 4.8387218 0.9449558 -5.181865 -1.9299004 -1.6921417 -6.7124257 -1.5709809 0.601239 4.6269155 -0.49546158 3.2888796 -2.2778046 -5.546856 1.67858 3.9620223 7.3272433 1.1955562 1.4648266 -0.7935251 0.8441761 4.2151427 -10.665277 -3.0551233 -3.5823169 -3.282847 -4.8539176 -2.8748002 3.2853153 -4.6804647 -2.0106246 2.4862354 1.4710063 5.3730235 3.130287 3.1560254 -2.718453 0.2295974 5.9887357 18.765451 3.6268208 3.0149395 1.5953354 3.8776062 2.2304628 -7.945889 -9.301099 -5.687748 6.7592144 10.08826 -5.865183 1.0087903 -3.4858012 10.95078 1.6636124 3.8618634 0.19042394 15.361945 -5.507561 4.92803 -11.249077 0.029830664 0.44786608 3.747807 6.4280906	Dapagliflozin propanediol monohydrate is a hydrate that consists of dapagliflozin compounded with (S)-propylene glycol and hydrate in a (1:1:1) ratio. Used to improve glycemic control, along with diet and exercise, in adults with type 2 diabetes. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It contains a dapagliflozin and a (S)-propane-1,2-diol.
5288450	7.151023 12.8408985 6.6296644 -19.517904 5.2934475 -20.440647 -6.793351 15.397985 -10.867259 12.110021 14.389676 -26.030457 1.4292152 -5.0250998 -2.9427187 -10.92159 -2.5817952 14.475994 -33.607662 1.0150617 -15.176492 -13.893339 -3.1017199 -38.96577 -11.059804 24.489859 2.5348992 26.895742 -15.291339 -15.786762 4.2996798 -13.417184 -1.6440953 18.372711 27.493614 15.70226 -17.016838 41.5009 -6.7516565 19.616299 -9.515242 -26.012869 -3.062764 -4.351636 -27.747795 0.7796647 -8.497319 11.508744 -3.4846091 25.11801 21.79931 10.222299 19.944761 15.214239 18.204693 -22.013721 1.8866588 0.76744735 2.2094386 -9.037548 -3.9456503 -33.365112 1.0482937 38.071037 16.694708 1.8278867 -1.4495786 -1.4712262 8.028781 -12.269697 0.5817318 -5.8616858 -14.423115 19.008745 -4.788926 0.93887985 -7.6426606 22.058582 4.1748405 3.9412882 -22.702002 -5.8399215 1.5257853 21.884798 6.8157234 -2.3360097 13.452488 8.233425 36.688076 -18.815842 7.801791 16.772598 17.909832 -4.334873 1.6949855 -5.3408003 5.930341 1.0564035 14.493741 20.81109 17.888863 14.142343 -19.34964 -1.7526455 -19.708397 17.164764 4.5157533 7.5320086 12.541777 26.044426 -15.131174 19.240623 -21.614012 -6.0900183 8.617389 -6.728133 -8.162763 13.460857 22.822514 30.66198 37.007034 12.400532 -21.188923 -2.4345207 12.99936 -49.15398 24.120378 34.076347 -3.5247316 20.410679 32.364925 -19.496548 -13.483501 15.499781 27.113811 -7.8419185 15.815947 7.0286593 40.24851 1.8727459 -21.988024 4.4534454 4.959497 14.331986 37.02339 -43.5266 -17.537184 34.346287 -27.341166 2.9511087 10.581889 -0.50725126 -22.778168 10.401489 -14.56981 13.100159 20.802546 31.315664 46.75354 -2.6872866 -32.932564 9.010743 -17.617125 -20.898266 23.221182 4.160406 24.514961 29.790562 -14.867318 20.425959 12.899675 28.427465 -1.9391702 2.7114544 -8.066306 -0.47624123 40.93983 17.140415 -36.23646 -35.214542 -1.4234414 5.9062076 -16.336922 2.8492231 20.89363 11.612726 -3.8823292 -3.2884796 17.251863 25.223215 7.5191793 37.37814 -8.6200695 -0.40622318 0.47312617 9.244706 3.2618606 19.68364 16.176075 6.1170406 -17.097454 -1.4416618 11.293964 11.383936 8.5687475 -24.087585 1.1503725 -0.8015101 1.7191963 2.775374 -10.375982 -2.2375348 13.004598 -27.835842 -1.2714803 -1.5159967 -18.914576 -5.465045 26.524902 -14.965096 -11.116063 16.335625 -14.194512 15.773285 -52.932453 2.9921649 -19.729603 -0.35252306 -16.212149 23.922699 1.7633064 6.1115284 -13.026545 -10.096544 1.1397684 0.75123113 35.574886 -0.13679661 -17.056728 -1.0912572 -7.500019 -11.45634 8.29577 -6.9307213 11.5536375 13.635475 6.2553673 -10.897443 -13.285242 22.623688 18.09617 -2.2118845 -6.0519986 10.711905 7.2845616 -5.0065904 16.552252 -26.774216 -23.717821 -9.348704 1.2068708 -16.91504 -2.094643 -11.93115 15.590399 -0.6821281 6.2948647 -17.875786 24.709728 -8.240205 -14.741606 -12.029226 1.0748433 6.0597525 6.0025673 37.9958 -11.548288 -13.733789 24.403465 -11.610503 -15.257622 -3.338882 -9.311009 -6.854253 27.54706 10.392297 1.6754951 -5.499835 22.554111 20.455296 21.590431 5.1767483 21.951582 -0.765846 11.249356 -23.463995 16.330101 -2.6116054 12.810571 15.388375	L-idopyranose 6-monomycolate is a monosaccharide derivative that is the 6-O-(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl derivative of alpha-L-idopyranose It has a role as an epitope. It derives from an alpha-L-idopyranose and a (2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid.
51042629	4.944795 6.3446155 -0.13020653 -6.1980314 -1.3945854 -5.362517 -6.9321218 4.624171 -5.2396593 6.3699155 10.242581 -6.0791306 2.0223303 5.2695565 2.8726304 -6.31404 7.4609294 4.9852414 -12.834622 2.1404037 -3.3026338 -8.007235 -3.4484823 -6.38749 -5.0189915 3.567676 1.5023352 13.528505 -3.9201224 -7.692891 0.53945625 -3.199637 -0.29540268 4.988123 9.68094 4.5761323 1.1412183 7.052433 -2.3241918 0.18008327 -1.7268602 -1.6438065 6.1042323 -4.97681 -5.799243 -1.6082911 1.5820738 -0.3963835 -1.2460086 2.4402575 7.7540293 1.24713 5.452696 3.8607411 -1.3955798 0.4990171 -4.121195 0.61127007 0.060859293 -1.629286 3.7438116 -5.8135047 -2.6468556 11.496003 1.960258 -0.13192363 1.4643061 1.652192 3.2990546 -4.6868105 -1.0405439 -1.9099772 -6.418556 2.2563627 1.3595684 -0.50427204 -3.0824802 11.636815 4.8883023 7.0624046 -2.049565 -0.5892287 2.4617977 8.048417 -0.7733344 -2.7474043 0.7600273 -4.644105 12.334875 -6.005949 4.204659 -0.7620706 3.0586941 -1.9232426 -1.2780222 1.8144709 -0.24054596 1.9030012 -3.0682693 2.1859348 1.484417 -4.4144807 -6.3890157 -1.2004663 0.24983256 8.030174 0.21705097 -4.8790646 3.371849 5.5962486 -5.1145506 2.2941086 -6.058213 -4.6744604 6.1185985 -3.0528264 -1.6275251 2.132297 5.800253 11.873588 8.129382 1.2032982 -2.314509 -0.117671385 10.992625 -17.546251 8.247057 8.009762 -1.2327147 8.069023 6.8566465 -3.4475844 -7.164898 3.6857839 11.008773 0.10979366 2.1623597 -0.43418148 7.982853 6.653495 -3.3775005 0.8190988 0.9201422 4.855037 8.807834 -12.996202 -6.9025383 7.260863 -8.871189 -2.890568 2.557542 -4.0492034 -11.361468 3.9513447 -0.7213409 -0.6238782 2.0219927 6.026987 10.223021 -6.1484694 -6.868507 3.4823048 -3.651672 -6.8156557 4.298496 2.683038 10.110512 10.08767 -5.961621 -0.83248234 1.698391 8.051917 0.98201 0.86425227 -3.127595 -1.7481803 8.153853 2.7582636 -8.678813 -2.8877428 2.488769 1.3808639 -9.73553 -1.5762436 5.1411486 4.591245 -8.310306 2.5255928 2.156837 4.2264323 5.9259534 7.172149 -0.7505129 -3.3937006 2.473214 1.0434939 8.198634 2.425019 4.9451714 2.9803257 -0.20504794 -3.0067897 2.749378 5.689019 1.8648194 -3.15728 3.9257076 -4.719281 5.024911 0.43326992 -1.7738225 4.0255327 3.9663029 -9.189998 4.3100777 -1.9886324 -1.302295 -2.456715 3.2982748 -1.9065075 1.9396698 -1.8806922 -7.424938 0.65584475 -11.637907 0.20940441 -1.092729 -0.63068324 -0.74416775 4.861627 3.1206248 5.8340535 3.206847 -3.0018654 -0.55699396 -2.0713973 4.0894184 -0.3255258 -4.784711 -7.853083 -2.3489988 -4.1235743 -4.5555096 -1.2290093 -1.065173 1.682267 0.021814495 -0.06791203 -6.4642277 3.2012677 4.8230157 3.9795952 0.4496808 0.6260139 -0.47143894 0.099455886 8.359421 -4.554568 -5.0994916 -6.481237 -1.7656578 -4.8787646 -5.0375023 0.11453047 -2.050452 -1.7780561 1.9363387 -3.2895083 5.95889 0.49895948 -1.5991699 -5.1329947 -0.062586635 7.8124604 4.9770765 5.092238 -0.10695812 5.737542 2.193529 -4.308956 -12.193004 -2.1116545 -5.3154054 5.6813664 6.2780514 0.23097613 -2.0861297 -0.64947134 10.624747 7.137156 5.917619 1.2087464 10.471926 1.1121596 0.18730971 -8.659401 5.2959356 -0.72451913 3.538692 6.7569265	Plakortone P is an organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
23652017	0.022590801 3.6220126 0.32904935 -4.6664515 -3.0286577 -6.543598 -1.972686 0.8584107 -2.7426019 3.3083272 2.8984501 -5.1318684 1.9203548 0.27409503 -1.3527659 -2.283283 2.760127 0.42546275 -6.0732183 3.8600886 -2.6599855 -3.5523899 -0.95781934 -7.156535 -3.5410957 0.009206042 1.3546803 6.297079 -2.5623646 -3.9665802 -0.7412907 -2.8556056 -0.90286577 5.4978123 3.6280327 3.5141764 -3.3674963 7.067152 1.2485783 5.7308774 -1.4087619 -0.08048834 0.2413809 -1.5142685 -4.2893243 -2.4078062 -1.3192772 0.4025132 -1.2405272 4.3510838 5.547801 0.36337078 2.356463 3.8356242 3.9837434 -0.20642355 1.2903765 -1.0611342 -0.4221145 -1.6556414 -1.987473 -5.2775383 -0.16347049 7.591871 -1.1866686 2.2767057 1.8843688 0.35824758 4.574592 1.1724982 1.2872242 3.9719315 -4.665121 1.8743565 -2.5340245 -2.5211153 -6.200714 3.7311885 1.0032756 4.904976 -6.0587354 -3.1896405 -1.5044074 4.311004 3.8769832 -2.790437 -1.0244706 1.8051255 6.224557 -0.672852 -0.614926 3.39423 2.3272843 4.327036 -0.61365205 0.9538524 2.1436858 -2.1995907 0.8929583 0.23973313 3.4114945 -0.92014253 -4.726476 -3.9806573 -3.7561305 1.4424566 -2.2044835 -3.397251 0.13056359 6.093128 -1.5557209 -1.3635364 -6.312071 0.8403268 0.14508715 -0.37203568 0.8728092 2.323584 2.3726397 2.7923355 4.393501 0.9505851 -2.692206 -1.9990412 1.7033935 -7.106953 6.460331 4.8611226 -0.33325464 2.5401092 5.958076 -1.6974211 -6.1130824 5.2548404 4.6337457 0.044628456 0.1001727 2.4807332 10.134742 0.8643562 -4.3561673 -0.2547988 -2.1890342 3.1465964 7.346993 -9.738589 -2.4149203 4.2159443 -3.82582 2.7468681 0.20314991 -0.12496798 -5.712807 3.2804253 0.9358935 1.5744374 5.0201254 5.772131 8.008221 -1.9091308 -8.775363 1.826832 -1.1864314 -4.989061 0.93075955 -3.0924041 7.6905837 6.632858 -5.9989376 3.2133317 1.521645 4.824415 0.083409846 2.568791 -0.037194625 -2.0452735 8.891609 5.8666534 -5.0697265 -7.1023517 4.665907 -0.6274705 -3.8535364 1.4570463 4.588719 0.6433121 -6.916319 2.0163436 3.4878855 4.3081217 3.7238436 6.4044795 1.8073905 -2.9849384 -1.6838734 -0.61029 5.8592668 2.7300477 2.322741 0.53296363 -5.679699 -0.09738527 2.8795972 4.9473934 -0.6644139 -3.2045567 3.0503974 2.2774453 3.3153415 4.1568213 -0.9586011 0.19550154 0.8718205 -4.7291775 2.6608198 0.13087991 -5.4987583 -1.7196064 6.9058685 0.20318161 -0.2436657 4.6599464 -3.9170883 4.382589 -10.928926 1.808822 -1.6003122 4.367817 -4.658541 3.2257164 2.3617058 3.2591786 -4.3629665 -4.7835283 2.2783813 2.5025728 4.4666038 -1.1862763 -3.800933 -1.0119352 0.39209408 1.4683144 0.6284342 -2.3883445 -0.21372372 -2.6718128 -0.04844618 -1.2578351 -3.8300714 0.70539534 3.6724517 0.37083384 -1.6349685 -0.083162576 1.1255693 0.2247871 3.082417 -3.4479759 -0.6580363 -1.0958377 0.08252464 -5.1317596 -0.44753745 -2.6472228 1.4497104 0.8990716 0.6561952 -1.2521722 2.9634798 -3.0249949 -3.9154015 -1.187161 3.4222965 3.624599 2.6547723 1.2578986 -1.9526544 -1.8801025 1.6556218 -2.2110324 -7.689522 0.35523236 -2.5188844 0.07379559 3.5322762 0.21415488 2.2455158 -1.7145734 3.1109903 0.06378403 7.390315 0.3626849 5.0842147 -2.2838173 -0.21447551 -5.8744264 1.9024527 -0.7991446 3.5474885 5.866903	Tensyuic acid D is a tensyuic acid that is tensyuic acid B in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid and a methyl ester. It derives from a tensyuic acid B.
6950389	0.42807025 1.7526915 0.5134122 -2.2558901 -3.389006 -3.593925 -0.4140734 -0.104917035 -1.0116898 0.058706366 2.2757037 -3.3258867 0.035542138 0.7005868 -1.1457306 -0.8461281 -1.5026419 -1.0371848 -3.1064684 1.2230117 -4.0664907 -2.9157882 -1.3566539 -2.5087488 -2.3704596 0.55755186 0.87041575 2.3010821 -0.5826384 -2.298575 -0.1237569 -2.6491432 -0.9173869 2.134997 2.9271324 1.8273972 -0.7157241 0.96691996 -1.1907481 3.5104527 -1.1846923 -0.6593213 -0.72850466 -0.99367017 -1.6791571 0.517215 0.8686278 0.52506566 -0.89056623 1.7818458 3.4248939 0.5988537 0.23624748 1.4817599 1.7593315 0.6670685 1.8990265 0.26985106 -0.7875997 -0.6610574 -0.52142745 -2.1715121 1.3457168 2.4617097 -1.1970438 0.89939034 2.4275165 1.2702701 -0.12637976 -0.7349886 0.3652974 3.5002608 -3.1371646 -1.5951377 -1.983006 -1.0499132 -2.4178975 0.21854636 0.007001877 2.6546452 -1.4891257 -1.147899 -1.0866729 1.4511396 1.0158473 -2.4218638 0.040353846 1.911453 2.138065 0.36879733 -1.044771 -1.1440039 -0.87925744 0.9806887 -1.2362888 2.9694476 0.43220013 0.94371057 -2.0988145 0.29077315 1.5325878 -1.0809661 -1.3109746 -1.3673327 -0.41860524 -1.5285505 -2.134684 0.32067907 -0.8515255 0.9935638 -0.7688483 -2.909095 -1.850009 0.22267345 1.1873039 -0.29210314 0.80833113 1.1787387 1.3410771 1.359311 1.3694324 -0.13353899 -1.5050927 -0.24042621 0.23753263 -2.1454592 3.049303 3.7117696 -0.190765 -0.37996456 2.9732919 -0.2753677 -2.9874768 0.6070982 1.5691388 0.1937917 -0.36480367 0.08768742 4.0006695 -0.62581825 -1.5706929 -0.36590907 -1.0049596 2.0674348 2.5676777 -3.6297014 -0.2720194 0.53813374 0.39947623 -0.23956724 -0.98879945 -0.3624087 -3.5707865 0.43944052 1.3260239 -0.6003664 1.4065645 0.83808964 1.1168022 -0.7287411 -1.6662434 0.9150448 0.259686 -2.907371 -0.31994522 -1.5863705 2.5730588 0.9834925 -1.1375878 0.6614237 -0.94867414 2.9744337 0.12411669 0.5844194 -1.0051056 -1.2074883 2.4716816 2.9382305 -1.6756115 -4.246619 1.6549911 -0.06538669 -2.0660386 1.23363 0.7643108 -0.34502065 -1.6498406 1.4460864 1.1210469 2.2705386 2.0374372 3.224366 1.0224228 -1.595202 -0.020965993 -0.47351477 1.4377456 1.0847656 -0.077619575 -0.75480795 -1.0081793 1.2911723 1.142782 1.8953885 -0.043367825 -0.38660863 1.3912498 0.45567113 1.6837873 0.6983777 1.0318714 -1.6459432 -1.0684545 1.0452266 0.5385275 1.3128444 -1.6958635 -0.050597686 0.90436625 0.4303484 -0.44907624 -0.19792864 -1.0847329 0.5924259 -3.3749874 -0.33333614 -0.4152605 0.89852846 -2.170772 1.75144 0.79458594 2.5900822 -1.5921397 -0.93187356 2.4660678 -1.2878197 0.9220315 -0.8260997 -0.42455855 -0.50900704 -0.104524255 1.0622618 0.57475924 -0.3781209 1.704589 -0.37590677 -1.0787423 0.71758586 -1.2950547 -0.17084771 2.0775554 1.033293 -0.686718 1.8421932 -0.8531033 -0.1980806 1.2497678 -0.4975855 0.72828746 1.1342273 0.7243085 -0.9821319 -0.39695582 0.5759216 -0.20350543 1.7192783 1.016055 0.27104786 2.021373 -1.8004813 0.54248625 -0.8792051 0.08034335 1.8387043 3.1678572 0.43270376 1.5974923 -0.26084405 -1.1730291 -0.9612522 -1.6187035 0.2605305 -1.3318594 1.1469197 2.7552094 -0.06657614 -0.8400481 0.38019848 1.3966486 0.2254245 3.9080265 0.58175266 2.5966172 -3.9216428 -1.6859461 -3.1651223 -2.2946675 0.10997781 1.8365692 0.49213356	(S)-2-hydroxy-3-methylbutyrate is the S-enantiomer of 2-hydroxy-3-methylbutyrate. The conjugate base of (S)-2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group, it is the major species present at physiological pH. It has a role as a human metabolite. It is a conjugate base of a (S)-2-hydroxy-3-methylbutyric acid. It is an enantiomer of a (R)-2-hydroxy-3-methylbutyrate.
56627468	-4.956356 8.111126 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824731 -6.4861226 -11.610264 6.0927653 6.2101192 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366785 -15.0478115 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963479 -8.537881 3.5201423 -3.166449 4.099534 11.65404 20.687265 1.236709 -7.127126 13.269584 4.091503 0.8342877 -13.337428 6.0249066 -2.0362947 1.4981016 -4.4986415 -0.0047173053 -1.0769062 9.9746685 -1.8856939 27.35718 9.783367 -4.093353 13.600583 3.2138393 20.03891 -0.41594744 -4.75175 13.490626 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.181104 -14.957155 4.747697 -0.79038656 -8.881934 -22.732826 13.487685 -0.31028917 2.82367 -13.293354 -9.887863 -8.037347 4.2487574 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266818 -0.31229553 6.442786 -2.9663703 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958442 -0.95787597 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370844 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.157318 7.9028873 12.826271 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257681 0.5457123 7.1940475 -17.730225 22.747011 26.900911 5.0258827 5.823395 -4.662908 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.936076 28.84797 -11.631448 -9.880374 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.094295 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818712 7.862955 -3.9436045 35.48847 10.67499 -15.675986 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779517 1.0429624 1.3834078 -4.3403487 3.0244102 -10.0503645 5.018941 -0.65269923 9.544186 6.772223 3.7284 8.288074 0.8703673 9.529584 3.0175488 1.7790236 3.1550963 3.2426007 0.31477743 -2.7119968 6.910839 17.615334 6.106352 -1.4076207 -1.6065607 0.8984368 -0.24386132 10.032387 2.6191208 -3.2796795 -8.916222 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291817 6.8063073 -7.090293 -2.4803095 0.62697035 -2.4734058 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754895 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601089 2.405508 -8.785032 -4.2295365 -2.2563262 5.117706 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.5175903 0.6351233 2.4410272 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350575 -2.4357896 3.9907255 0.6903733 13.142957 -12.096896 -7.104081 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc is a linear amino trisaccharide comprised of a (1->3)-linked sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-galactosamine residues. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
56599469	9.631418 3.7567859 0.25803453 -2.4828076 -6.7781963 -2.6533153 -4.2344456 -0.47293025 3.24564 12.215502 11.898517 -8.052618 -3.9349189 15.305325 4.3763757 -0.06592485 22.58608 -3.682803 -13.179464 4.917352 -4.1974864 -14.7146015 -7.4688854 0.3393865 -12.539335 2.902133 0.74970704 19.56171 -1.0731285 -7.646714 3.005576 4.9167457 -1.024338 10.123051 15.146999 -0.42802906 0.7324544 5.0344086 -6.1774206 -0.79377854 -8.636261 4.545741 16.716623 -5.974578 -3.519955 -1.3001965 3.8839197 -1.3568039 -1.9777793 7.3421164 6.9967623 -7.7851973 8.48195 -1.4364569 4.7774224 14.853618 -2.2632165 10.118282 -2.5014029 -1.834269 12.547895 -11.233267 -2.553876 18.244545 -5.3608313 -6.3135815 4.0413795 6.792375 3.3170438 -6.6297593 -9.880115 3.226946 -11.623265 1.0633357 7.1217465 -4.7658415 -1.5312185 12.5534115 5.0416064 4.253767 -4.572495 -0.3209235 -1.3026247 11.194656 2.9943802 -7.5364513 6.7883654 -6.736965 14.204758 -4.2726746 6.5887175 -3.291782 -4.610496 3.980619 -0.9116149 7.9957047 1.0303196 7.858565 -5.106983 -3.553073 2.8084242 -12.0096245 -6.8048325 2.8171217 9.297328 8.417471 -10.938346 -9.407131 -4.0238943 12.873649 -12.698153 6.6119475 5.7193584 -3.4531133 9.085182 -8.46875 -0.6057862 -2.0845265 7.6988244 11.160572 3.271275 5.3099127 -4.284098 -3.1460788 10.020122 -15.341527 12.335566 3.5910976 -5.4174986 12.857719 -0.030073399 1.7918793 -12.20853 4.310871 10.593239 5.2435055 5.6262803 5.107584 11.624412 10.055353 -10.46698 -0.823986 2.8655295 5.732843 3.5766714 -8.272202 -10.905319 8.77533 -7.532803 0.1770022 -5.981394 -3.2895145 -9.436038 5.039785 6.2796082 -1.9307266 5.048382 6.1889186 11.171135 -6.420734 -6.4124336 3.411525 -8.831931 -4.7788134 -17.593643 2.706645 14.666552 5.6543064 -9.104789 -7.1449327 3.2610888 10.063947 0.33644617 1.9878411 -4.2468095 -5.0675173 -2.072465 11.271005 -3.3313131 4.527523 -4.6408067 4.4142647 -9.228176 1.7677402 5.601779 -1.0540633 -5.151921 -0.39440298 2.0947447 2.6551552 9.314272 5.2449036 5.3533635 -8.909123 8.682731 4.003567 7.151019 -4.124899 2.022168 6.288998 6.0801735 4.1598563 6.671761 10.353948 3.3909776 5.844261 5.7683544 -0.14800905 4.110383 8.033259 2.5096226 -0.48833817 -9.961439 -8.405603 2.6968775 4.0947075 0.5140163 -2.610038 1.9612519 3.374027 7.6397834 -10.100472 -5.237628 -1.5344079 0.9540977 -13.47109 -5.616632 2.9162738 3.5034971 8.567685 -0.5094638 1.0711541 4.557154 -0.94052434 0.41365036 4.362595 6.405908 0.06951977 -3.7435389 -13.800184 -7.3622026 1.6007032 -6.60094 2.4094381 -7.8684726 -0.5387343 -1.802999 7.1438837 -5.542689 -7.2624903 1.8953803 4.09432 -2.9930959 2.340984 0.5650663 12.855772 5.495957 -6.910776 1.8645138 1.9414697 -12.251374 5.507722 -7.344325 -0.53942 -5.258025 -7.2674875 3.0611565 -2.041503 8.2515745 -2.2842956 0.60350883 -3.7712936 -3.9090142 10.4416685 11.30724 -0.7366605 -5.2710714 1.3655463 -3.9266956 -6.989573 -13.318188 -5.04425 -1.0423894 -0.11322522 -1.2354318 -9.050459 -16.763054 -2.6550355 14.41957 7.08774 6.3138146 -3.4541533 19.861313 4.4334826 -6.9873366 -18.285236 2.504967 -0.93541265 2.8190374 7.578504	7beta,15alpha,22-trihydroxyhopane is a hopanoid that is hopane substituted by hydroxy groups at positions 7, 15 and 22 respectively (the 7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a triol.
135402056	-0.33116242 2.3421783 -1.5666032 0.49934912 2.5003762 -2.0653975 -2.0747476 2.306157 -2.6744123 3.8987594 1.3933697 -2.873753 -0.44453448 -1.372867 -0.8027247 -0.030005306 -0.09576303 -1.2780087 -5.2498636 1.9574327 -3.161881 -1.8941058 -2.9102452 -4.3581305 -1.3586966 3.0864415 -1.7324369 1.6277442 -0.4810832 -3.575202 -0.9566144 -0.4565776 0.2815571 3.1839595 1.6539842 0.58860373 -3.6005425 4.2211576 1.0296638 1.3965133 -1.6437542 -3.1727688 -2.0697842 1.3650798 -2.754006 1.5118145 0.5888946 -0.20747799 -1.7280065 1.4936558 0.25621533 -1.2448993 1.4824412 2.0544128 1.6739527 -1.398531 1.9399567 -0.80069304 -1.3748162 -2.8102226 -1.5218227 0.29682705 3.9816902 1.884982 -0.21443528 1.5019873 1.4334146 0.64517856 -1.4440788 1.1149094 0.39301354 0.8143289 -2.9937437 1.059544 -2.178282 -1.2594981 -0.4924512 1.7482315 4.149843 1.8339465 -3.0362134 -1.9556803 -2.2738175 3.221105 1.2461991 -1.440855 1.5661224 2.5296369 4.4575214 0.50951284 -0.6233934 2.2826402 -2.4115217 0.3442843 -2.5201561 0.07479167 0.6093755 -2.6962729 2.5015743 3.1607192 1.1834102 1.7491525 -0.82156056 -0.19410887 0.07657519 -0.5743456 2.5157864 -0.1828836 0.9935667 2.8717873 -4.3350596 0.6471241 -3.3949258 -1.0601364 1.4632858 -1.7815788 -1.4125222 0.37795454 0.05400011 3.042797 2.131165 0.45250773 -4.193198 -0.979116 0.8470338 -3.398076 3.6017284 3.6468744 0.52912253 2.8254163 3.6240592 -3.7070742 -1.9447341 4.0675573 1.651686 -0.41821462 0.54682064 -1.9321175 5.229343 0.08448404 -1.6157576 0.8463977 1.2014194 2.1716728 3.8331444 -2.3259068 -2.5217466 6.662753 -4.5737166 1.3642141 2.6831598 -0.3106317 -0.31236625 0.23875931 -2.0099943 1.0227112 4.8487544 1.8512098 2.5947547 -0.6181612 -2.6247444 -0.1390741 -4.410775 -0.4813686 1.7827613 -2.1342673 5.2124057 3.159479 -1.239482 0.6801691 1.4243463 1.1464893 1.5681877 -1.0336705 1.8105869 -2.1719704 6.004233 2.8068926 -5.8042417 -3.4665108 1.4273164 -0.26683465 -2.7297761 -2.0274572 2.8473847 2.369673 -1.1008234 0.93818593 1.2743738 1.1636102 5.0041504 4.0211344 -1.190567 -0.15118046 -3.4014306 1.4016773 0.007772252 1.7480215 1.1527685 -0.4511774 -2.0042043 -3.9754066 2.6638885 1.3207238 1.483452 -1.8073134 -0.022845015 0.5033164 -0.8652432 1.0419117 -2.098928 3.1505585 2.4294589 -0.84372205 2.0623057 0.8863962 -2.2138429 0.16791457 -0.07510203 0.7346615 0.54850566 -1.5776546 0.37311602 1.6980568 -5.2215123 -2.3334887 0.3008772 -2.2615647 -0.35498887 -0.73131496 -0.19603746 1.8979867 -1.7349724 0.83430666 0.7912517 3.2548084 0.38294712 0.5289866 1.2146709 1.1180485 0.79691595 -1.8025838 0.025615796 1.7161592 1.2827151 -1.1955993 3.122698 -0.48667327 -1.507624 2.593551 2.321373 0.87943316 2.364269 2.0359836 -1.4272118 -1.5800844 1.9342952 -6.5792956 0.39456844 -1.9211 2.8813934 -1.0456951 -0.32369155 -1.0437728 2.2336025 -0.27114487 2.6198952 0.9558211 3.8407876 1.4680405 -2.6709747 1.7582926 3.3110619 1.5665432 5.0475903 -0.08245875 -0.03410667 -1.7401767 0.8863237 -1.0298492 -2.2114692 -4.5325675 -1.9515363 -1.318628 4.7340293 -2.1649559 1.8381581 0.5140275 0.26009205 0.57046276 3.5416434 -0.54566795 2.6363058 -1.6233672 3.3041246 -3.7119558 1.7067801 2.360201 1.8842022 1.1537032	1,1-bis(2-aminoethyl)-2-hydroxy-3-oxotriazane is a nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by two 2-aminoethyl groups, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It has a role as a nitric oxide donor. It is a tertiary amino compound and a nitroso compound. It derives from a hydride of a triazane.
22103887	-0.3567273 2.0727587 0.9155518 -1.7751523 -2.1571393 -3.1572328 -0.23802155 0.28392628 -0.5358815 0.9617723 1.6162931 -2.412868 -0.26247 -0.3054195 -0.5803281 -0.26605415 0.108496755 -0.49011612 -3.5605762 1.4044776 -2.0190897 -2.6407826 -1.3251843 -2.2779274 -1.7869421 0.2174743 0.9792994 2.5473835 -1.1597575 -1.8654103 0.12292524 -1.702655 -0.47057036 1.9544514 2.2129285 2.6201367 -1.081639 1.7214934 -0.8809982 2.2496862 -1.0738846 0.055318635 -0.12226255 -0.8251099 -1.3798399 0.47288662 0.44744736 1.2220433 -0.39143875 2.1175141 2.0250883 0.37165278 0.5210779 0.7387073 1.2487761 0.19604309 1.0080175 0.72651744 -0.21899828 -1.148013 -0.49212396 -2.169365 1.2361085 2.4657936 -1.1370611 0.44356015 1.7016058 0.7327761 -0.23204374 0.63339764 0.26143196 2.49595 -1.5626756 -0.06039433 -0.8838377 -0.8474357 -1.4393183 1.0203186 0.023959905 1.4429133 -1.5589277 -1.0563332 -0.43417645 1.1669617 1.2945688 -1.8999513 1.2297262 0.83311915 2.8282096 -0.20866042 -0.39666626 -0.63265765 0.06686507 1.1524457 0.09335396 1.804472 0.5961201 0.47036663 -1.1989646 0.10900974 1.3534577 -0.11068368 -1.793234 -1.6307411 -0.17834842 -1.0181208 -1.9114897 1.2868112 -0.38165465 1.3872795 -0.3601288 -1.9804478 -1.3094857 -0.2877946 1.3171468 -0.8563268 -0.7361909 1.3867733 0.6452126 1.5605992 0.35550892 0.9305388 -2.0844138 0.16136576 0.0061684847 -1.4564588 2.5299773 2.8463802 -0.4728201 0.80888313 1.9666191 0.67891145 -2.9242334 1.5529432 2.2800212 0.05622594 -0.01200369 0.7343297 4.40064 0.5244281 -1.5233356 -0.035363555 -0.7750634 1.6007996 2.7416685 -4.0750937 -1.2758329 1.5656565 -0.66117835 0.70999014 0.07549265 0.030858546 -2.8318248 0.69017905 0.9798975 0.29346406 2.448377 1.7971016 2.0931695 -0.8729709 -2.2926316 0.4324953 -0.5650573 -2.102915 -0.3296288 -0.66274893 3.4420092 0.8137709 -1.682166 0.4630359 -0.45050526 2.2719934 0.9738157 -0.31686276 -1.3146125 -0.6474287 3.0155845 3.4458876 -1.6458027 -2.5826795 -0.1548731 -0.52401996 -2.2126818 1.3182878 0.7993235 0.08125618 -0.25945768 0.87370056 0.8524142 1.1542581 1.140928 2.4898453 0.7934663 -1.0383364 0.23116124 0.5233536 2.098559 1.0012565 -0.07585418 0.090663195 -0.85553426 0.49429727 1.2401772 1.8569095 0.5179155 -0.23493443 0.64476836 0.5871138 1.2361441 1.2747619 1.4558449 -0.69498897 -0.33897543 -0.48539323 0.3522422 0.6762974 -1.3796319 0.24499738 1.9299352 -0.16529495 -0.43438607 0.99981356 -0.7874827 1.4685677 -2.965597 0.12877382 -0.80219126 1.7440451 -1.7691305 1.342126 0.7035413 1.1274726 -1.478158 -0.47172755 1.1699129 -0.7575557 0.7857254 -0.5807712 -1.4684402 -1.1756454 -0.4836735 0.71161735 0.32753983 -0.089736745 1.7033602 -0.54659986 -1.2438033 0.092865765 -1.1386822 0.29569274 2.3881247 0.44620234 -0.44129083 0.7849174 0.1157288 -0.8367193 0.73073596 -0.8486354 -0.067175284 0.9076464 -0.11049508 -2.0826104 -0.26466376 -0.15573782 0.39521986 0.573599 1.4829724 -0.016413942 1.4726897 -2.1594222 0.22018269 -0.21142258 -0.9284538 0.3116397 3.034199 1.8984311 -0.22084333 -1.3621747 0.016180366 -0.04703143 -1.3989831 0.76413035 -0.3277935 0.5520402 2.333742 -0.76845783 -1.0403705 0.6222137 2.002473 0.8336207 2.3549955 -0.26900798 2.8179305 -2.203476 -0.6836321 -3.160657 -0.53351295 0.032067552 1.6845473 1.5449221	1,3-dihydroxybutan-2-one is a primary alpha-hydroxy ketone that is butan-2-one substituted by a hydroxy group at positions 1 and 3. It is a primary alpha-hydroxy ketone and a secondary alpha-hydroxy ketone. It derives from a butane-1,3-diol and a butan-2-one.
5495544	-4.8524384 7.8806705 1.3737488 -2.504752 0.9740986 -23.545202 -3.6176338 1.3845965 10.903515 2.5786119 7.4132447 -13.195197 -8.519 20.933407 12.352634 -0.50113374 10.5860195 -6.6615267 -32.503746 14.56286 -8.518038 -18.48576 -7.1075583 -9.325483 -6.2267895 1.337998 -0.59937525 12.695942 -0.9727232 -6.5994096 1.7668949 -0.62281495 7.61989 10.6621 15.371209 4.103018 -3.270969 9.827573 3.1938875 -3.0406628 -9.808916 4.840934 -3.838895 -7.454773 2.0673494 -3.1903937 8.060979 -1.020478 3.5195813 24.145948 11.359708 -2.7556655 9.880418 3.948156 10.639732 3.9198334 -9.8142395 2.6127448 -5.8795805 -2.2318516 -0.7000254 -8.32545 -2.817308 6.072815 -4.7918363 -2.086416 3.901867 5.775498 -2.2480109 -1.2407012 4.4859962 0.85074073 -8.276835 5.7194605 -2.0345209 -9.700214 -20.097431 21.37761 7.2975783 10.397985 -6.412838 -10.74743 -3.176108 1.6882155 5.3266683 -2.3802905 5.15944 -1.850913 16.270508 -8.16712 -3.5112603 -8.30122 -0.30660322 1.3763493 2.2771873 -2.2963116 8.986121 2.7619493 -3.1545234 -2.2744195 6.77048 -9.728746 -17.493366 -2.0061574 13.573876 6.3406773 -0.06695841 -4.736676 3.9093537 1.510133 -10.791936 3.2655199 0.06167616 -1.9233803 19.186466 -11.740682 -2.3163302 1.4466089 11.618949 12.427212 12.64882 2.808198 -14.156114 -5.9646406 12.197091 -22.818476 17.479364 10.633478 -17.321566 8.145747 1.9451212 4.127568 -17.023237 11.560224 28.364355 10.626734 2.3487186 -6.7615566 13.889645 19.255253 -9.97391 -2.4071097 -0.46991354 7.6998153 27.266958 -11.264159 -7.6044827 11.812135 -15.396692 2.2169743 16.70034 -0.55470693 -22.051771 6.067041 -6.0926604 8.704987 19.867884 7.636571 13.990152 -12.953302 -16.32273 2.6832893 -7.1307373 -4.3533607 15.6159 -4.958645 32.898182 11.4146185 -8.978013 -4.515518 7.7048764 11.720874 11.943906 -4.7102733 -0.23654084 0.34140182 12.684953 8.887263 -6.2970195 3.472496 -4.691206 -0.80498207 -17.63956 -4.409739 4.81326 -6.3401775 -3.861844 -1.8979563 0.86974704 -0.16362397 10.296877 2.711759 3.382814 5.762116 -6.0156016 4.080904 4.519839 -1.848885 -0.8776033 -1.4588042 2.300034 -9.137035 6.7813873 12.754374 2.4018958 -1.0827441 -5.3196363 -1.5498202 3.8580344 7.59366 -1.4309369 4.0430136 -6.4748297 -3.1987805 0.05523914 7.764923 -2.2076604 6.4544325 1.6668199 -9.501424 0.62298477 -10.63882 -5.45325 4.30808 -8.615953 -9.955542 1.5091459 -1.9000745 7.2204847 -4.1141486 5.1210093 11.422237 5.483006 -1.5120105 -7.5430083 -0.5030417 6.6724887 0.6829634 -10.768127 -7.722521 -2.494682 -8.987649 -6.955729 -1.1024729 9.595346 0.35461068 5.432288 -6.654119 -3.9374442 -1.0406791 2.6433058 8.795566 -0.080554545 5.678911 1.4466419 7.0073814 2.543674 -18.29241 -2.838576 -3.2548492 -7.476229 -8.950457 -3.9889212 5.0530434 -6.6706843 -2.5390892 4.7014856 3.1143672 6.9504623 5.172434 5.5249524 -3.6483755 0.013429647 11.969005 21.318382 9.397596 4.512542 0.17165434 8.481557 2.9234798 -9.249832 -10.937264 -5.2061353 7.0955057 12.934551 -12.058127 -0.95905876 -4.2907767 17.159327 5.237672 2.095366 -3.5187733 21.450592 -3.5181181 5.8936205 -14.570588 0.5782877 -5.917226 7.7441072 7.504031	3',4',5,7-tetrahydroxy-3-methoxyflavone-7-O-alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranoside is a glycosyloxyflavone that is 3',4',5,7-tetrahydroxy-3-methoxyflavone attached to (6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a glycosyloxyflavone, a disaccharide derivative and a trihydroxyflavone.
176458	-4.0812488 5.744002 0.7253563 -2.75885 0.79988676 -16.031103 -4.467262 2.6618373 4.9936996 2.131728 7.0945873 -10.817438 -3.576398 14.9415045 9.424606 -1.1348746 6.99128 -2.6609352 -21.83151 9.575558 -6.4384975 -11.406584 -3.1559126 -7.7675023 -1.7234263 0.83376414 -1.1729064 9.3001585 -2.1991432 -4.5565066 0.274536 -0.6679982 6.0944066 7.17267 7.626353 4.625045 -1.9890008 5.957765 2.512699 -2.4032013 -6.214806 2.1517923 -2.027146 -6.599121 1.9635745 -1.5870464 8.559978 -1.2827759 2.4618392 16.04594 8.768932 -0.81625694 6.323946 4.189946 3.9870188 2.497805 -8.3569975 -0.31344318 -3.856451 -1.4410199 -2.5727866 -5.8028884 -2.2218437 2.3901503 -2.6088266 -1.1336645 2.7701542 3.6496437 -3.1053128 1.6096175 5.0696573 0.28581476 -3.3115504 2.7569816 -2.61443 -6.985606 -12.989717 15.860682 7.686319 8.175244 -1.6132585 -7.944105 -1.0104991 0.7366525 3.2655706 -1.3282738 3.651677 -1.3496871 13.059743 -6.343344 -1.8668593 -8.318656 -1.3068222 -0.03707125 2.683583 -1.2840092 4.799593 2.1125312 -5.0392065 -0.3431146 3.0778935 -7.614182 -12.638339 -2.332075 9.606647 3.3217528 -0.89672494 -2.280398 3.8789778 -0.33320794 -7.740299 0.5264775 -0.17033581 -1.6008884 14.114462 -7.971689 -1.47828 -0.44954818 7.3957143 10.463064 8.995575 1.3478212 -11.054611 -4.5761123 10.303291 -14.091713 10.155044 9.081848 -10.269731 4.517182 1.5627694 2.85448 -12.272971 4.7366123 19.910156 8.835569 0.21859641 -6.1927605 9.75871 13.246461 -7.478685 -2.1175978 0.15508604 6.5664616 19.811558 -9.509493 -5.304836 6.4934745 -11.315176 1.587419 13.817704 -2.3724968 -18.177086 4.1297445 -4.517797 6.018429 13.445671 4.6270647 6.3277555 -9.808767 -8.214774 1.238607 -5.4348493 -3.5242984 12.638576 -3.7371376 22.161543 6.568676 -4.5461674 -4.2486863 2.946234 6.273471 9.953808 -4.572588 1.191853 -0.4357363 9.724225 5.123385 -5.025427 3.9131472 -0.69628805 -1.987731 -13.472854 -3.5233407 3.905708 -3.609311 -3.94363 0.5194919 0.44880506 0.5088463 8.015575 0.735809 1.9629353 3.768211 -7.6316395 2.3616266 4.4792385 -1.5792392 -1.5339897 -2.0066135 2.370718 -8.983226 4.789563 7.59616 0.589006 -0.5668426 -3.6341565 -2.3087544 4.444025 4.683121 -0.8080642 6.2345476 -2.862979 -1.0816541 2.1270123 3.95758 -2.0609064 5.7066083 1.1550728 -7.0713243 0.99794567 -9.645192 -5.618977 1.4041257 -7.201021 -5.4894485 4.2438183 -2.8394563 4.449466 -5.1284633 3.8294463 10.023774 5.2776103 -1.5201975 -6.3263497 -0.98624516 2.5600736 1.4437072 -5.055618 -5.117512 -1.026238 -8.660378 -6.6284347 -0.18102092 6.11689 -1.1198657 4.443736 -3.688914 -3.8919158 1.3129503 3.133112 8.266154 1.614088 3.1554594 -0.52607906 3.0358996 2.4891975 -11.898102 -1.771354 -5.394475 -3.0920806 -7.4488215 -4.3277793 5.265523 -7.4593515 -2.1149006 2.4951653 2.0836089 4.289581 4.9102993 4.282825 -2.2603555 -0.8997374 11.579632 16.052872 4.7433124 4.4666224 2.2457993 5.7251134 1.5555011 -8.0570755 -9.108281 -3.8568707 6.3454165 10.540908 -8.4862585 0.6455474 -2.5300148 12.8566065 4.157667 1.142227 -1.0520972 13.833979 -2.9447002 5.1284294 -9.379298 1.8896278 -4.5502343 5.3161125 5.4227824	Cyanidin 3-O-beta-D-galactoside betaine is an oxonium betaine that is the conjugate base of cyanidin 3-O-beta-D-galactoside, arising from regioselective deprotonation of the 5-hydroxy group. Major structure at pH 7.3 It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-beta-D-galactoside. It is a conjugate acid of a cyanidin 3-O-beta-D-galactoside(1-).
4794	0.017426096 3.0828953 -1.0387216 -1.4191982 -0.17590073 -3.9851592 1.5355341 2.934582 -0.78474945 1.5917366 2.2446723 -4.9565163 0.026585627 0.587552 -1.4470861 -1.4659336 -0.46562445 -0.4442161 -5.4919176 3.5921516 -4.1752477 -4.039844 -3.3995545 -2.5496078 -2.5822692 1.7090352 -0.21162502 1.4763868 -1.8832142 -2.8531954 -0.72132206 -0.20797494 1.4229531 2.816979 2.9401894 1.9237947 -0.5144918 2.7865188 0.21943362 2.824063 -1.8579978 0.54897594 -1.671737 -0.90834177 -4.66708 1.5621792 0.66800755 0.26149 -1.9096061 0.858213 3.1058064 0.058606595 -0.06447373 1.5444145 3.166458 -0.4325527 0.4988152 -0.42730063 -1.340524 -2.02309 -0.6002698 -3.0115616 3.978648 4.718921 -2.332337 2.660881 1.1829927 1.4057178 0.54633176 0.8646692 0.78200555 2.5527806 -4.894861 0.75625855 -0.99694574 -0.2717568 -2.1150742 0.71615803 -0.030212402 2.256142 -2.8156428 -1.6866515 -0.7343133 1.4051151 0.4691528 -2.1692772 1.9337225 2.4097118 2.9048018 0.29658535 -0.8977575 0.25536755 0.36475453 1.428585 -1.6611395 1.1692214 2.3145363 -1.5197207 0.10857782 0.2413007 2.8981452 2.3936977 -2.3925674 -1.4697337 -1.6482617 -1.6782731 -0.10529534 0.58309615 0.14383653 2.7221942 -2.3793886 -1.7077078 -2.4021344 0.54998565 0.5492674 -0.527182 1.1562215 0.38598534 1.8962469 2.2028074 1.5014902 0.8917094 -5.3449736 -0.46135658 -0.03943815 -2.1025038 4.476167 4.2001314 -0.7676624 0.93204325 4.172251 1.0235846 -2.7586331 2.1097448 3.681934 -0.68223816 1.1464392 0.611705 6.461332 -0.12986526 -0.4073976 0.7793584 0.36166555 2.6836016 5.09684 -5.1830883 -1.5703135 4.165503 -2.6984725 1.541273 1.9024386 -0.23932016 -4.6681976 0.3987615 0.08080016 2.216641 4.700749 3.637637 2.8952122 -0.648272 -2.6254344 0.77395207 -2.7126808 -1.97125 0.3102401 -3.4999123 5.811196 1.8358114 -2.4779887 -0.20029303 0.5653238 2.9776459 1.8527292 -0.19790612 -0.66513133 -1.5989499 7.298253 2.6515145 -1.7948503 -3.8957064 1.2974075 -1.2571772 -3.163735 -0.39895138 3.6281197 1.9251666 -0.85742486 -0.82113504 2.3719153 0.613227 3.62933 4.6351576 1.7656049 -3.105597 -1.4054829 1.6809994 1.4843577 0.83162045 -0.48232776 -1.3210603 -4.3762584 -1.312933 2.3910353 2.2162118 1.1092927 -0.010149494 1.3330777 0.6460893 3.0810535 3.0211456 0.7492437 0.7580457 -0.49043822 0.024024993 0.80060434 0.7249896 -2.6425433 1.3881937 4.357808 -0.2541114 -2.5157008 0.5982429 -1.8424898 2.5124168 -4.8454075 -0.8460971 -2.835797 0.62053055 -2.8312263 1.4551443 0.26055306 3.1205935 -2.8829684 -1.2349651 0.4666705 0.403855 2.3116093 -1.1412802 -0.63368887 -0.9915704 0.53240705 0.40473622 0.13233662 -0.4412507 1.5673698 -2.3200102 -1.4526217 -1.0532497 -1.346594 -0.14651343 2.3394194 0.9502653 -0.30903423 2.0593739 -0.50055677 1.039502 1.7659335 -3.8912206 0.52783567 1.3180444 -0.31896687 -2.259492 -0.3993376 -0.8443073 2.6413946 -0.13737248 3.5419288 -0.18846406 2.0765946 -2.1525986 -1.3389186 1.4279302 2.448755 -0.79203683 3.619578 0.846371 -0.39575458 -2.2880468 -0.3830016 -0.79710233 -1.0318692 -2.1933386 -1.6849713 -0.07400131 3.235669 -2.1340191 0.93811494 -0.055254713 1.1696961 -0.27500227 4.053153 -2.28879 1.7475908 -2.442187 -0.9121989 -2.963323 -1.0005714 1.5161225 2.7687833 1.8533344	2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid is a non-proteinogenic alpha-amino acid that is 2-aminobutanoic acid which is substituted at position 4 by a hydroxy(methyl)phosphoryl group. It is a member of phosphinic acids and a non-proteinogenic alpha-amino acid.
8109	0.8079356 1.6016296 1.0898151 -1.9594419 0.46708876 0.35026062 -1.0567901 0.36473656 -1.6629668 1.6296796 2.3111355 -2.2002048 -0.35516587 0.746168 -0.48880583 -1.4107949 0.15901378 0.33710927 -2.6922345 0.9370903 -1.6150148 -0.840997 -0.67340165 -2.847589 -1.429574 0.8288826 -0.21293622 2.76485 -1.6657648 -1.6540815 0.28049088 -0.7118734 -0.9591291 1.9583608 2.5818708 0.9935104 -0.92179835 3.972239 -0.75757766 0.44058967 -1.2890354 -1.3634182 -0.1821079 -0.896712 -2.0515594 0.24916197 0.39976636 0.24093385 0.41028076 2.4678516 1.3001757 0.01384604 0.8267403 0.5761422 0.39634955 -1.4526088 0.4851547 -0.80411327 -0.60167915 -1.2731222 -0.82967 -2.1575716 0.878311 3.3096957 1.4678447 0.021403484 0.26114166 -1.4727001 0.68849605 0.13429624 -0.24135032 -0.1894573 -0.7710941 1.3876582 -0.7049392 0.4147641 -0.47774273 2.9138765 0.008426771 -0.19423363 -1.470123 -0.46025032 -0.24854137 0.44419515 0.13180941 0.11709641 0.79054815 1.0941778 4.779914 -1.0478078 -0.38828892 1.0945146 0.98533136 -0.26439938 0.004172638 0.0007658303 0.61689425 -0.009894067 1.8036728 1.6352806 0.93412435 0.80059683 -1.316566 -0.64625 -1.9750336 1.1705269 1.4488626 0.06519039 0.19411704 3.142305 -2.320551 0.36666802 -2.634955 -0.58668566 0.94254005 -0.38583124 -0.78177935 0.75168693 0.5337273 2.5405517 2.792513 0.65463054 -2.4509919 -0.18809418 0.9485747 -4.024102 3.0782511 2.0820184 0.23171929 2.1040149 3.2117596 -1.8999444 -1.9975322 2.8277369 2.1748781 1.0559558 0.65645975 0.96532047 4.0625944 1.2213157 -2.558041 1.1160414 -0.3302404 0.6130743 3.1271014 -3.7252562 -1.7039212 3.4318373 -2.3745017 1.7338954 1.1455152 0.6952617 -1.2714028 0.7532161 -1.3541443 1.4975544 1.9846348 3.2020493 4.2783465 -0.6344988 -3.1502376 -0.40866935 -2.4778955 -1.5439999 2.2319999 -0.07710726 2.6448722 2.0495427 -2.143001 2.259448 2.3556316 2.4934673 0.20408762 -0.37499428 -0.9811616 -0.8545253 4.0571895 2.0467877 -2.5122466 -3.0682366 -0.20499453 0.17553267 -1.6286955 0.20787206 1.2205302 0.777417 0.18550906 0.5731513 0.49281818 0.7616976 0.5674214 3.013489 -0.6045864 0.7211064 0.26665688 0.476022 0.04750958 0.8831452 0.6712689 0.8972652 -1.8764478 -0.4383353 0.7817552 2.2040272 0.7427598 -0.87692773 -0.6243028 -0.014808685 -0.6345003 1.3009486 -1.473385 -0.79519403 0.5436368 -2.498003 -0.18453711 0.34734207 -1.7675029 0.3685323 1.9420849 -0.3749228 -0.5245273 1.2859745 -1.3707561 1.6691791 -4.3841877 0.03347051 -1.0972176 0.5890872 -0.2633745 -0.017383218 0.61421955 0.44756436 -0.6924073 -1.3971887 -0.1478312 0.66497433 2.8508275 0.30138454 -1.0543158 0.19780783 0.808344 -0.1727866 1.1781139 -0.66337526 1.3939292 0.24788561 1.4483886 -0.6694361 -0.985153 1.4705384 1.3555363 -0.012115538 1.0258547 -0.69393224 0.6643007 -1.2011199 0.88911134 -2.4220748 -1.213629 -0.97762877 0.21650341 -0.97018236 -0.9782529 -1.2706102 2.6646748 -0.18974297 0.88707423 -0.70831954 1.5402931 -0.55678177 -0.5766546 -0.86181235 1.3523539 -0.14110163 2.5248907 2.8122435 -0.49782312 -2.0551622 1.7470706 -0.38637638 -1.002262 -1.0017383 -1.2684844 -0.61454976 3.11637 0.10558404 0.7925754 -1.1313548 1.6724058 1.6303217 0.80988747 1.104156 2.385356 -0.4395336 2.1326637 -2.6487653 0.013047859 0.6769084 0.42473006 2.0117912	3-ethoxy-1-propanol is a hydroxyether that is propan-1-ol substituted by an ethoxy group at position 3. It has a role as a metabolite. It is a member of propan-1-ols and a hydroxyether.
16070008	4.7311034 5.257855 2.1030338 -5.99915 -1.1406732 -4.2008314 -4.6921387 3.3179016 -7.564149 5.913158 9.042527 -5.328886 4.034937 -0.106782705 0.0716217 -5.0684175 3.1439774 5.0461082 -9.066932 0.9696909 -2.5023057 -2.9403293 -0.407925 -9.043565 -3.6585693 4.761459 2.8602195 9.161253 -4.419573 -6.0417957 -0.95091903 -4.9376664 -2.257185 4.4902396 9.948623 5.6982455 -0.9620048 8.357161 -0.030795485 5.9072285 0.5834251 -7.616497 -0.3341054 -1.0769292 -6.8686643 3.4789762 -1.0007308 1.3003962 -2.1397896 2.098469 6.788216 4.4090157 5.634299 5.607163 1.5945691 -5.0167346 -0.56353796 -0.84608465 1.0301363 -3.367818 0.4352122 -7.165998 -1.3019348 9.3987875 3.8065891 1.065458 1.2619255 -1.2630041 4.7329154 -6.8401227 3.7636738 -1.8234109 -4.790743 1.3651502 -2.3152037 1.588326 -2.4939015 5.805411 2.5500474 2.179959 -3.8433847 -0.40122676 1.0417624 8.235745 1.324596 -0.40992415 -1.4687341 0.83597606 8.117694 -5.409068 2.2975192 4.7396584 6.0999026 -1.7606844 -1.8003802 -0.29046324 0.0060866848 0.31353793 2.1950402 3.8802881 3.844347 1.4616029 -4.6576357 -1.1505419 -7.2169824 5.5282393 0.09196025 0.1529096 4.1093445 5.7469883 -3.9022348 2.3319786 -8.997464 -3.5525012 -0.60776114 0.79247034 -4.075966 5.0170093 5.4521885 8.049985 11.831231 -0.049404703 1.6972847 0.36565676 5.5549335 -14.566817 6.6207676 9.755843 -1.8040591 7.1618733 8.849022 -6.422042 -3.811343 2.6232007 6.181696 -3.4255147 3.2406313 0.38567197 10.923606 2.6691105 -3.3043542 0.79873157 1.9592209 4.298319 7.6993914 -12.895992 -3.6614559 7.9969687 -6.2013087 -0.75114715 -0.9071649 -1.0276341 -7.8252716 1.9563911 -1.4221476 0.47326803 1.2607188 7.226326 11.885352 -1.3999884 -10.085835 5.225305 -1.6184249 -5.2607074 7.8109937 -0.3463793 2.133255 9.309244 -3.6296935 5.448763 1.1810211 7.1146073 -1.04249 3.1461606 -1.3817261 1.663183 10.097073 2.822734 -6.1885605 -6.485199 2.3747776 2.0682037 -4.3655353 0.14201596 5.6099257 2.6111746 -3.9126623 -0.2552737 2.8285198 6.421851 2.1829367 10.748515 -0.2415733 -1.5442113 1.0971085 4.0327635 4.6654367 4.0815864 5.1045256 1.8695071 -1.941909 1.1574302 2.074578 1.1985182 1.3398045 -5.1778917 1.2766476 -2.67228 2.4075062 -1.0238883 -3.8643067 1.7565435 5.6776524 -7.797455 3.7871041 -4.1262674 -1.6113932 -5.5167503 5.725352 -2.8352623 -2.7792501 7.7588167 -5.423955 3.6519728 -13.922021 3.4177284 -5.0432377 -1.1502602 -4.3576994 4.3813305 2.4959822 1.7369529 -1.644079 -3.99938 2.1816578 -0.29816326 7.8705487 -3.0392556 -4.614368 -4.0531654 -1.9211628 -1.6394413 1.4258492 -2.6428807 0.5734669 4.173607 -0.4144358 0.70379996 -3.7181358 8.665684 6.81801 0.5156348 -0.791498 1.6415511 2.4479187 -4.0274215 7.8937078 -3.2476327 -6.9307127 -5.5401816 3.8075566 -5.1546936 -2.4231734 -3.432067 2.3686788 2.402032 4.4437404 -4.041972 7.3390408 -2.0006618 -4.7280474 -2.4376128 2.1321728 3.1430519 -1.4080788 9.640594 -0.48096412 0.87533987 5.3024015 -4.3489585 -6.5489383 3.8616183 -4.001199 -0.3828905 6.720117 5.5225744 1.8761538 -2.9019256 5.8311715 6.276205 6.7758064 2.7792017 3.7507706 -0.3840665 2.726524 -2.3545344 2.467832 1.6173013 2.9024456 2.826722	9,11,14-octadecatrienoate is any octadecatrienoate having double bonds at positions 9, 11 and 14. It is a conjugate base of a 9,11,14-octadecatrienoic acid.
5854255	0.85826695 2.312783 1.2733059 -3.5034099 -0.56321627 -3.2500162 -1.6199638 1.9236847 -2.6441994 2.7787657 3.6642025 -3.7101529 0.99111056 -0.51511276 0.23220783 -1.7269617 1.2041138 1.8666167 -5.078554 1.36241 -1.8291843 -2.3956695 -0.43586293 -6.616053 -2.081097 2.8861141 1.445186 5.7593927 -2.7240124 -3.2775307 -0.18625267 -1.945106 -0.27125424 3.10919 5.0049334 3.3671768 -1.2281985 5.6393256 -0.55584496 3.0346022 -0.8709098 -2.9298437 -0.26940894 -0.7961856 -3.9637518 1.4324616 -0.65552765 1.2122529 -0.728314 2.8227954 2.7512176 1.6789877 1.9643997 2.1800592 1.2650764 -2.4628842 -0.3154738 1.0242664 0.727156 -2.1816938 -0.3590061 -3.5187538 0.5840268 5.00992 0.8228482 0.331287 0.47825372 0.16539048 1.9728068 -2.5294132 1.6397158 0.17794614 -2.6232343 1.5295701 -1.5169852 -0.4657497 -2.1905785 3.9615865 1.6866124 1.3034642 -2.9271564 -1.3649732 -0.13753127 3.325513 1.0765395 -0.59916246 -1.1204487 0.86984897 4.9533944 -2.458963 0.57341665 1.5636474 3.2510948 0.05636757 -0.31025627 -0.9793398 0.0698432 -0.67871916 0.32649893 2.4538465 2.3553078 1.1142614 -3.1687803 -0.9487323 -2.8366952 2.3501186 0.017278254 1.094718 2.1923585 3.0822494 -1.992642 1.4437264 -4.4321404 -2.5229237 1.3179469 -1.2560875 -1.8884218 3.4306204 2.225368 5.3213067 5.231719 1.1544256 -1.1746236 -0.47861928 2.0435693 -6.355413 3.9502301 5.1544113 -2.0227773 2.8774543 3.67725 -3.2639058 -3.2391415 1.9855027 3.8204918 -0.64454937 1.7767148 0.109711915 7.37207 1.5154306 -2.5368571 1.0321304 0.6802158 2.382933 4.93456 -7.730759 -3.5201511 5.0811677 -3.5933278 0.60160625 0.84661436 -0.82457894 -3.3330188 1.4549072 -0.8897045 1.763528 2.5316126 4.140346 7.1255956 -1.2047927 -5.48074 1.4165108 -1.3177896 -2.976248 3.1868892 0.042883277 3.6594002 4.8996634 -2.2746906 2.57316 1.4352049 4.2092257 0.239861 0.7888655 -1.4078772 0.0716939 6.1323833 2.5472918 -4.5925155 -4.2845263 0.5807411 -1.0214523 -3.658739 0.42350718 2.9078107 1.6918004 -1.4505832 -0.1477828 1.3485134 2.6230438 2.2533414 5.38437 0.017446414 0.22705305 0.34601745 2.5505142 2.872465 1.7605363 2.5442593 0.90623665 -2.482607 0.18299562 1.9132228 2.3919106 0.49067608 -3.2876558 0.9146752 -1.1817151 1.048557 -0.2939772 -1.4318188 0.93842113 2.301526 -4.37384 1.7052028 -1.4798944 -2.472151 -1.7152935 3.848868 -1.9202119 -1.3428755 3.7632027 -3.4651704 3.155788 -6.8237457 1.5546417 -2.973617 1.520778 -1.5336556 2.7474172 0.6395853 1.3271515 -1.9384869 -1.2947602 -0.46939397 -0.8448436 4.0504947 -0.658149 -3.5611856 -0.86572826 -1.1049852 -1.4724591 0.31986165 -0.9606387 1.5329529 1.6297754 0.006287873 -0.693041 -2.3570108 3.3875015 3.8461323 0.123004735 -0.6830103 1.464283 0.9729103 -2.3198516 3.9100227 -3.5419776 -2.939533 -2.3293924 0.27062872 -3.3981867 -1.1226803 -1.6760863 1.134415 0.68101853 3.4619997 -2.0076663 3.0974874 -1.9445463 -2.3372416 -1.104205 0.92125416 1.8686885 0.52193356 5.7158847 -1.5151862 -1.4482093 1.9459887 -1.847178 -3.674088 1.5278983 -0.7090957 -1.2157319 3.020541 1.0784959 0.53219604 -0.7895963 3.1587315 3.517172 2.8917782 0.021053985 2.0321205 -0.5629989 1.0500894 -2.777818 1.8735505 0.0024928153 2.7514856 2.6866906	(2E)-9-hydroxynon-2-enoic acid is a monounsaturated fatty acid that is (2E)-non-2-enoic acid in which one of the hydrogens at position 9 is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid, a straight-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
6451798	-2.6270912 5.5424757 1.7885102 -4.8102274 1.9141068 -15.937031 -3.2945466 3.402463 2.7009015 2.7802715 4.8055005 -9.648987 -1.7337912 10.595991 7.3829703 -1.8469154 6.1171136 -2.0730371 -19.223337 8.176472 -6.007598 -11.605188 -3.7838538 -10.351768 -1.5121012 1.2174634 1.591987 9.468759 -2.8152251 -4.477477 -0.34253883 -2.607869 4.6706834 6.733854 6.639461 3.7832434 -0.7134623 6.8265243 1.493758 0.16499317 -7.769691 1.5932778 0.27412292 -5.1666985 -1.8384194 -1.2391921 6.200968 0.5231112 0.3259537 15.0441 8.055178 0.35366306 6.107261 3.4166083 3.7582412 1.1482681 -7.217842 -0.70157564 -3.317458 -1.4125592 -1.7873927 -5.6817994 -1.269695 3.116525 -2.4332666 -0.88425136 1.6161274 1.8981724 -1.9185704 0.85524076 3.4361842 2.8682938 -4.330544 3.6257951 -2.5216186 -6.913467 -11.859676 11.62945 5.3713527 6.828747 -1.3466398 -7.391644 -2.333897 0.3936254 2.6204758 -2.0672762 4.025869 -0.27398878 10.667453 -4.3874564 -1.1734712 -4.821002 -0.4919804 1.6125352 1.7097737 -1.3278886 4.8104076 2.1757278 -6.357267 -1.1259129 4.1589 -4.9288554 -12.1757345 -2.6231487 7.2398934 3.2111003 -0.76596475 -3.0119863 2.8845916 1.0694686 -5.9507794 -0.45413598 -1.7159605 -1.6475939 11.747131 -7.8916845 1.5974936 1.1842353 5.301501 9.429303 7.1952686 1.0756767 -10.270458 -3.629824 8.753099 -14.068802 9.9284935 9.377575 -7.065203 4.2656446 3.530937 2.1748178 -11.397086 5.273589 16.721966 6.804319 0.038449064 -4.500549 11.436798 10.216012 -7.15366 -0.5393281 0.69586366 5.3816347 18.564987 -10.808209 -4.929116 6.9074435 -11.087521 3.8182814 12.419935 -1.8615223 -15.873028 2.8150833 -3.951031 5.3453794 13.094096 5.6415744 8.651073 -8.59652 -10.574365 0.8897798 -4.1165013 -4.3978276 9.377746 -3.8352394 21.398018 6.568729 -6.1896896 -3.4587383 2.705015 5.9432583 9.406305 -2.3887637 0.49829203 -1.2274396 9.697649 5.170463 -6.6626186 0.7832246 1.8028364 -1.3219069 -12.590031 -2.3329475 5.194572 -2.8371537 -3.8579643 -1.0902449 -0.81436837 2.3018532 9.141465 2.5282655 1.1097572 2.1807833 -6.7320905 2.5505195 4.1866016 0.19623557 0.038094744 -1.2382131 0.18004942 -8.711839 4.654034 7.431392 0.48021093 -2.118353 -2.2115533 -0.68873054 5.0081854 6.055284 -0.37377468 4.4856205 -2.3902805 -2.480751 1.6119976 3.3860857 -4.333769 2.8275735 3.2277002 -6.656482 1.1690314 -6.4161153 -6.461701 3.1450515 -9.129838 -4.0113134 1.3863207 -0.13912243 1.9650272 -2.596604 3.8657246 8.535497 1.8733735 -2.1147552 -4.455941 0.63011605 4.1092615 0.53983945 -4.6970487 -3.98622 -1.0194829 -4.807729 -3.6739187 -0.7037043 5.3413763 -1.4770446 2.4709442 -3.059468 -3.218677 1.9283854 3.5097983 7.7798553 -1.3677962 2.6514244 -0.78932095 2.704728 2.9092212 -11.470624 -2.4515548 -4.092721 -3.238656 -7.8973985 -2.9625933 2.661863 -5.2150545 -1.700754 3.0264232 2.6206203 4.968599 2.8210201 2.2176428 -1.3175793 0.78577065 9.621783 13.970726 4.260589 2.374474 1.1954552 3.924864 1.7930533 -6.16716 -7.545137 -3.5503733 3.9185624 9.426557 -7.185842 1.6073252 -2.5000167 11.308404 2.1963713 3.6044276 -0.86369383 12.640753 -1.6772653 3.4047363 -9.992257 2.9813852 -4.147608 5.8089657 5.5327086	Trilobatin is an aryl beta-D-glucoside that is phloretin attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It is isolated from the leaves of the Chinese sweet tea Lithocarpus polystachyus and exhibits significant anti-hyperglycemic, anti-oxidative and anti-inflammatory properties. It has a role as an anti-inflammatory agent, a sweetening agent, an antioxidant and a plant metabolite. It is an aryl beta-D-glucoside, a member of dihydrochalcones and a monosaccharide derivative. It derives from a phloretin.
70678911	-7.7157516 16.268536 8.37331 -1.6929091 1.1971345 -46.88523 5.9610653 -2.1647112 28.63807 10.393172 -1.4180145 -11.108863 -24.160425 17.123802 13.027768 -5.8029666 13.7319565 -21.395054 -57.576275 26.79858 -14.469335 -36.933594 -26.25693 -10.765823 -21.481037 5.581215 5.3081217 14.991661 4.4186845 -14.601089 6.3490787 -4.4810734 6.411355 20.976984 41.31408 -0.47928286 -12.539693 24.468832 4.7122455 0.07785521 -26.071669 9.922785 -5.2115746 1.7829143 -6.8120584 -1.197604 -2.8177261 16.477753 -1.640803 50.679398 16.977701 -7.8286624 24.619862 2.571384 37.581272 1.2016257 -10.131911 24.233978 -9.410108 -4.3336935 10.424017 -17.065914 2.3432126 13.427265 -15.070117 0.05281034 10.957727 10.654677 -1.4694934 -18.538185 1.1221169 10.477868 -26.502594 10.832007 -0.02146519 -16.575085 -41.989323 26.692186 -1.1149004 6.75422 -24.51721 -16.411802 -12.86237 7.663513 13.777881 -6.1368523 20.880487 5.071113 18.819304 -8.211524 -4.0717773 -0.2282374 -1.3988793 8.392876 -5.238035 -11.325662 19.894188 7.267904 1.9591832 -9.56221 23.789478 -3.5465696 -32.293922 -0.92441374 22.993011 10.497168 -3.717267 2.114171 3.0292666 12.274454 -18.512053 15.400293 9.140964 -4.47754 34.73541 -23.281591 -9.250578 13.153188 24.535107 18.733332 21.859018 8.642435 -25.939842 -8.974447 16.144236 -47.368423 40.052567 18.584263 -30.774878 19.145088 -0.3984781 9.646445 -30.890528 40.710407 50.462425 10.926078 11.669645 -8.894338 36.739285 33.50863 -19.935707 -1.0557901 7.980996 9.944143 51.253902 -17.160187 -18.474464 38.63663 -30.941477 4.687418 20.219492 10.382385 -22.683327 10.18553 -0.27103814 12.408948 43.971024 23.104189 46.78082 -11.372079 -43.940372 3.223771 -20.546661 -0.61024433 13.719933 -5.860024 66.16523 19.273785 -27.233557 -0.9170221 19.806465 27.952814 18.451645 -4.126838 -8.099748 0.8404238 29.627047 30.29404 -7.5971856 -5.222708 -26.308167 5.391808 -23.558851 0.43814147 1.669802 -9.756582 5.901568 -18.42891 8.655388 -2.096964 15.320368 12.872412 6.507913 16.283436 3.1797438 16.0104 4.2533956 1.951225 5.4733605 5.853187 2.5828323 -3.4588811 13.261548 33.09768 12.4181385 -1.7214568 -5.8206 2.2073298 -1.1251613 18.759542 4.713552 -6.969477 -18.202007 -9.826837 -12.769462 20.197758 -4.01529 0.86190695 10.181763 -14.001684 -5.4360642 -2.281651 -1.1013741 22.369732 -9.956411 -23.026628 -23.19952 7.728971 11.143447 11.815655 0.017139107 6.2683263 6.6183596 3.3230224 -6.0726056 3.3662584 25.13353 -2.4510248 -33.532578 -15.256439 -7.8864202 -2.494244 -1.7606192 -6.026267 20.034552 6.2210107 4.7815647 -16.99028 -6.185481 -6.7772107 8.665472 7.8543315 -15.748149 15.02631 15.276656 20.119692 0.5248742 -34.547886 -14.6293125 10.452639 -18.011866 -14.152696 5.1233883 -3.5236826 4.738557 -8.901941 16.36179 13.544786 24.737436 -4.84792 2.8150394 -0.48714575 3.0865262 2.3010726 35.860527 31.911692 -4.5385957 -15.79802 17.280634 15.870015 -0.2219876 -7.0625525 6.1861553 2.250293 22.913097 -21.223192 -14.598885 -10.109035 29.475033 8.186376 11.301806 -14.883673 41.09505 -4.787693 9.482937 -35.935673 -6.3912807 -9.6853075 19.147343 8.590623	Beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc is a branched amino hexasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetylbeta-D-glucosamine, all linked (1->3), with an alpha-L-fucose residue (1->4)-linked to each N-acetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
54549908	2.048124 10.749448 6.8132434 -10.3948345 6.8660326 -26.027327 -3.4827638 10.985273 1.2511222 10.352404 10.7144785 -20.634113 -8.014243 1.9856257 3.1084964 -12.182466 -1.7142179 1.4282048 -36.15458 8.899749 -17.607538 -17.226341 -8.853584 -26.605038 -11.119644 14.674124 2.3284454 17.283524 -12.54178 -12.019292 1.9072009 -9.041919 -0.6587435 18.670494 23.784079 10.496727 -14.573625 33.386425 -3.987514 10.113713 -13.852387 -14.259823 -0.2789382 1.6560243 -20.154835 0.38572562 -2.137659 9.456912 -3.0710087 30.451975 15.742767 6.49271 18.63573 10.184811 16.731297 -10.272312 -2.24423 5.6983976 -2.788705 -8.469302 0.6700746 -23.391865 1.7709266 22.603273 3.8334208 0.28506866 1.1866882 0.6872545 4.4388127 -9.482804 1.0666676 -3.0377154 -11.867797 13.559374 -3.4347155 -7.4703507 -14.419626 22.74062 2.5840423 7.829167 -15.650607 -9.337246 -3.7193289 14.816417 6.665453 -2.0479813 10.786138 9.037882 27.743694 -11.662762 4.590529 9.571778 5.808211 -0.44918987 0.7056091 -5.5938163 12.337094 0.27027684 7.213509 13.806646 11.670988 10.123954 -20.97697 2.8507173 -6.517938 13.08183 2.3066878 3.9826093 8.267409 17.727709 -18.95896 16.430563 -6.5230703 -6.7590337 15.2469425 -7.8943357 -5.5885 10.5343685 15.864844 27.222141 29.712301 10.16723 -25.156956 -7.5999923 12.025999 -39.13946 25.696844 20.882492 -6.621222 16.27665 20.948288 -10.819053 -12.794514 20.6464 26.881046 -1.682394 16.40377 0.9504828 31.91405 9.816986 -21.974628 2.7826064 5.5237427 9.7709255 40.3939 -27.630514 -17.99401 33.2593 -22.245773 3.9095855 16.707394 -0.11910246 -12.550675 5.3384953 -9.571811 12.599196 24.320107 23.881063 39.656624 -2.1965141 -28.49897 3.961132 -19.049126 -10.344334 18.978058 -0.11863218 32.76392 19.912182 -16.207535 11.519599 15.962824 23.789722 4.679018 -2.752555 -7.3130736 1.5078557 34.39344 19.40465 -24.437372 -25.483746 -7.2727585 9.758413 -16.15016 2.5160897 13.564228 7.87732 2.4018023 -5.9594545 12.939681 13.919769 10.872496 27.590534 -2.617798 7.1171083 -0.84406257 7.0981884 2.756703 13.437788 9.714674 3.3549151 -11.887038 -7.7445145 12.989125 19.685598 8.55722 -11.822884 -2.8000183 1.1552573 -0.04095637 10.605876 -8.42421 -4.0128083 0.8036126 -17.809013 -3.7516084 4.9275146 -13.190226 -3.1987834 15.021973 -13.815544 -10.737737 6.5763397 -10.973769 15.106261 -31.41323 -8.177356 -16.82166 3.3232982 -4.811569 17.844467 -1.9370093 8.595345 -5.768104 -3.4407144 -1.1661556 1.4824938 29.652931 1.7811142 -20.078495 -2.7239442 -5.160386 -9.627954 4.891488 -5.9100227 11.7783575 10.725595 10.347617 -12.581865 -9.9992 10.470516 10.643348 2.3449674 -4.6262646 8.080406 5.273678 1.0176075 8.143511 -26.240646 -17.786514 -5.088786 -1.5254402 -14.762199 3.3998504 -6.5420747 12.131464 -7.9364057 7.906625 -6.2025948 20.42086 -3.7070737 -7.118683 -7.415678 0.6127466 6.8046594 17.383432 30.202219 -7.6599903 -13.640575 22.119219 -3.3534036 -8.286119 -7.617984 -4.8677087 -2.940555 28.455452 -3.1760714 0.028863162 -3.2750874 24.02242 14.494864 20.492756 -2.0835304 25.907873 -2.0818865 10.260014 -23.369312 5.7357016 -3.8514981 16.090218 12.368787	3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl beta-D-galactosyl-(1->4)-beta-D-glucoside is a glycoside that consists of beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is a glycoside, a sulfone and a disaccharide derivative. It derives from a lactose.
45266822	-0.4758436 5.0298214 1.3834631 -0.08658804 4.638852 -12.051517 2.4707987 1.3501458 5.4238677 3.8581958 3.4261565 -5.116217 -2.6752365 6.451648 2.872906 -2.5861022 1.5750871 -4.107987 -17.206469 7.224391 -3.7922838 -12.224332 -7.801272 -3.3817344 -7.617901 3.3704693 0.81856346 7.408465 -0.62377244 -7.2724805 0.30788046 -1.9595435 1.5512753 5.662125 10.414111 3.513499 -2.2630668 10.521093 1.7551763 0.624785 -6.238364 2.783321 -3.0813932 -1.1670793 -7.1306186 1.6397408 3.2938635 1.110439 0.07302127 7.8281426 7.2932854 -3.428494 7.760819 0.86459136 11.441677 -3.0897446 -1.7524158 4.4458694 -3.6806626 -4.7637715 4.0649295 -5.880601 4.689274 5.954224 -4.0963097 2.3681724 3.1551898 0.67063355 1.7801723 -4.9287844 0.93065333 3.687556 -9.232926 4.266911 1.5055555 -0.32411012 -12.766916 6.0405874 0.7848557 3.5455687 -5.8174133 -3.8820863 -3.6380124 2.32372 1.2136271 -2.0580642 7.5003324 2.2955215 7.8654127 -1.2477753 -3.837317 0.6959455 3.7571065 1.9613241 -3.7606602 0.5960884 9.112188 0.3083243 2.3353517 -0.16216831 6.80789 1.7176863 -7.0048075 -0.6593365 -0.11649661 0.977932 -0.4930175 -2.4624553 4.172621 8.349283 -8.253335 1.5520802 -3.599479 -0.9361989 10.329891 -0.54737854 -1.7684029 3.590724 5.5281725 5.370364 7.7855773 0.73845 -9.416001 -0.81936336 4.3722835 -17.022358 14.110916 9.597296 -5.710914 9.001964 2.9271903 1.5070121 -9.584682 9.687313 12.722574 2.8382614 5.0415907 -1.0711617 14.140247 8.117191 -3.9359407 1.2058191 1.6008027 3.8594413 15.624889 -7.7507358 -2.623371 13.031681 -9.57936 1.0389506 6.6074543 1.5339835 -12.011985 2.791571 -1.7397432 5.0577 9.586792 8.693882 14.803955 -3.5491512 -10.387421 3.590165 -9.374081 -2.4134934 6.129296 -3.5593987 14.376901 7.9653096 -6.8330193 1.8546475 8.439671 10.782018 6.385195 1.0913503 -1.4689639 -0.4583153 15.42595 7.9400206 -2.5480623 -2.8459716 -4.0567265 1.6380625 -6.8024607 -4.357918 3.9438515 -0.28472283 -1.6548278 -2.6353154 0.8664108 -0.019096345 8.420772 7.318145 2.174752 0.2889489 0.99641466 4.000188 0.99828875 2.047369 0.22010377 1.2981927 -3.6096654 -2.7405646 3.6174247 5.811988 5.1571894 1.1504626 0.09329034 -0.99176663 2.287232 5.340297 0.5168471 -1.2423584 -3.944365 -1.4716781 -4.0508137 6.1407905 -2.0600538 3.6065755 6.928878 -2.8149426 -1.9477032 0.98731256 -2.8857584 4.325903 -4.930428 -7.2817297 -6.877791 1.3310189 3.244094 2.6159368 2.6055326 3.841633 -1.1056676 -0.8910496 0.12941805 0.88613975 7.15725 -1.5181564 -8.6888485 -3.5760357 -1.4927136 0.86896205 0.64309996 -3.140945 5.9102964 0.26902175 0.014814971 -3.250844 -0.8933087 -0.47465104 1.4034665 5.2446213 -0.293048 3.2265515 1.9308659 4.840655 0.23560311 -8.637898 -4.0940413 -0.30096346 -1.1421655 -4.30984 -0.52204335 -3.1602292 5.7052507 -1.1333764 4.8661766 0.95044947 5.954055 -1.8544612 -0.9793392 1.3997272 4.6368694 -0.6160861 9.7649765 8.938405 -1.6777642 -6.297789 3.9965796 1.6943922 1.1419058 -3.0423813 -1.1710892 0.6579484 5.332852 -5.665637 0.5603091 -2.219382 5.7964287 0.47009134 6.0801806 -3.263023 9.471499 -3.3784256 4.208767 -10.361199 -5.316963 3.018222 5.8211923 4.509974	N-acetyl-D-galactosamine-6-phosphocholine is a galactose phosphate consisting of N-acetyl-D-galactosamine having a choline phosphate group at the 6-position. It is a member of phosphocholines and a galactose phosphate. It derives from a N-acetyl-D-galactosamine.
9548631	0.78012514 4.8526287 2.2035062 -3.2662024 -4.3835616 -7.6411333 -1.2701306 1.3172096 -1.5672383 2.16628 3.895298 -4.2239084 0.11569402 -2.1551678 -1.6812584 -1.1762305 -0.5323167 -0.11765833 -6.3771005 2.8016498 -4.07015 -5.8364263 -2.1111164 -4.4315987 -3.265804 1.4036855 3.054107 3.9848685 -2.5620258 -3.9592261 -1.7449708 -4.0120726 -0.13360214 2.605756 2.6784072 4.38536 -1.2961555 3.0118642 -0.9654572 6.736132 -3.1098795 0.21633653 -0.21265298 -0.719548 -2.3190067 2.0093865 0.25444382 1.1617522 -3.1960268 2.1107907 5.136882 1.096375 0.8074493 2.065099 3.5977933 0.6317125 1.1492107 0.74542665 -0.4284212 -0.66936547 -0.3342691 -2.8198862 1.4742984 2.6752777 -2.3715112 1.8416586 3.5016797 1.1311454 0.36265132 1.143729 2.2442188 4.680977 -3.3468976 -0.29201573 -2.7201362 -2.0372884 -3.4996328 -0.41102272 0.08234661 2.9798684 -3.6441755 -4.4367313 -0.85722786 1.392333 2.202454 -3.545284 1.1217433 3.3607008 3.1312406 1.0718191 0.12301151 -1.0888041 -0.3874275 3.4952888 -0.44262266 3.2256515 1.8818175 -0.85792375 -3.2451508 -0.22813758 3.3851163 -0.41249922 -3.6683278 -4.2760243 -0.71028936 -2.9241128 -3.9802501 1.6014535 -0.27887028 2.5046444 -0.4407159 -3.266296 -2.3364859 0.69843274 3.0821326 -0.49808514 -0.31019852 2.143202 1.7801222 2.164435 1.3367796 -0.3295781 -3.9597683 -1.5106921 -0.030650169 -2.2223172 4.4611473 6.0164323 -0.5853939 0.8659057 3.5101535 1.3167242 -5.016703 3.095218 4.456012 0.11716586 -0.005015366 -0.33848283 7.7946935 0.036465973 -1.472359 -0.6006602 -0.84147924 4.2173486 6.0695643 -7.4099007 -0.9394243 2.4779654 0.8489995 0.7705839 0.41956627 0.98992556 -4.3619876 -0.7827785 2.5512247 1.8222736 5.681448 2.4053063 2.9400609 -0.51502055 -5.403435 1.5176704 -0.5910737 -3.37241 0.20821923 -3.097872 6.4467006 1.214126 -3.3201563 0.89118516 -1.1698382 3.5252807 2.267902 -0.6236264 -1.521386 -0.22546662 6.422974 6.3556685 -1.7383094 -5.7202826 1.1316979 -1.2136073 -5.17234 1.8421483 0.7858289 -0.5349823 -2.1141021 1.0728048 2.2554672 1.767041 3.1370575 5.2634764 2.2612987 -1.2659632 -1.3637706 1.9355958 4.1477118 1.4694875 -0.7753629 -1.3639033 -2.931835 0.35017347 2.4055626 3.203581 1.681617 -1.1097951 1.753008 1.7867662 3.612412 2.8926768 2.8600013 -0.9116074 -0.12930427 0.23569682 2.2362082 0.89490354 -4.143105 -0.8978849 3.851695 -0.03359343 -0.2200478 2.4277327 -1.8767058 2.8778214 -6.0385175 0.1491153 -0.84491664 2.8170493 -3.4704716 2.5248318 1.2897996 2.6900616 -3.0277188 -0.28288734 2.2811794 -1.8771521 1.5239505 -1.8885212 -2.3383603 -1.7022616 0.8761064 0.1707474 -0.21145344 -0.6328627 3.5915275 -2.1751199 -2.0304887 1.0979637 -2.0069926 1.0202816 4.5311575 1.7280449 -1.4588779 2.2702198 -0.7533819 -0.5545028 1.9567527 -1.9112624 1.205453 1.146801 0.97366846 -4.8743854 0.15505908 -1.7687695 -0.21982622 1.2585005 1.9396402 0.5503738 3.2782524 -4.665834 0.34652588 0.6194935 -0.2704003 2.392174 5.1251616 3.1336322 -0.13272417 -2.9984426 -1.6530004 0.018975511 -1.833541 1.0822456 -0.41273642 -0.2953486 3.7874343 -1.2730856 -1.0058548 1.289052 2.6385155 1.2195215 5.56715 -0.6392054 4.0410123 -4.0700235 -1.0772494 -4.915938 -0.9482284 0.5665876 5.0750895 2.3222504	2,5-didehydro-D-gluconate is conjugate base of 2,5-didehydro-D-gluconic acid. It derives from a D-gluconate. It is a conjugate base of a 2,5-didehydro-D-gluconic acid.
11957553	0.21916886 11.528622 -2.0165923 -6.0823374 2.9879968 -5.489332 -14.614854 6.118313 -12.045612 4.550328 6.693231 -7.936617 -2.3004484 10.163392 2.451097 -3.2320251 4.333314 3.634026 -7.938163 5.8604126 -7.660117 3.722396 -5.5199237 -11.990601 0.81072855 0.347396 -1.8240544 12.478807 -5.299091 -6.8989825 -2.3540437 -1.9463017 0.73480225 2.9680183 -0.5147757 3.2042332 5.9120235 6.209082 -5.171662 -1.7226442 -8.502735 -0.8337553 7.309701 -2.2978742 -7.647187 -2.554919 10.021354 -7.7539062 -1.6674076 1.2714545 8.691682 1.1895723 2.4518707 -1.967589 -8.1794 -2.7070615 -3.1402383 -6.5632896 -8.218573 -0.584249 0.08555134 -2.2530665 0.35290328 7.9468966 1.345448 5.0610585 -5.55822 -3.9602354 -0.42697045 3.8344696 -1.7473842 5.2689514 -3.5153506 2.4258752 -2.501881 -0.5832 -0.011469983 13.067409 6.489375 10.95191 -0.7288868 -5.167331 2.9634986 1.7836113 -3.3506687 -6.5049853 6.4488516 -2.4970934 15.856489 -2.263508 -1.2222663 -9.299179 -1.5251107 0.9821813 -2.9727685 4.2915554 -7.320842 -1.1836402 -9.052692 3.3802943 -3.0839305 -3.5599496 -7.5288444 -5.1707706 1.8497726 4.4067693 1.7233424 -6.385267 1.1163926 3.9014506 -2.4256628 -7.0312157 -8.878848 -2.3480842 12.226074 -7.609174 3.9538677 3.0439353 0.5746447 8.572719 -0.35756406 0.26964042 -9.232006 2.0772235 10.450528 -12.35615 6.9091516 10.983771 4.319152 1.9606159 9.647753 -1.8839018 -13.025219 6.691579 7.8948708 3.1751666 -4.6511917 -6.2866306 0.64504963 2.744129 -6.229665 2.573871 3.9551933 5.301558 14.505911 -8.096214 -3.0347564 5.7662983 -9.510081 4.743524 13.754764 -9.442488 -11.538543 1.6532117 -4.2198606 1.623078 3.300664 2.0063076 4.815824 -9.392234 -2.6222744 -2.8041668 -11.010963 -6.1877875 3.7155013 -4.3660913 16.40279 5.29308 -1.8362374 -3.2840326 -1.7033643 -3.598064 8.843681 -1.47744 4.6470733 -5.898443 6.2228665 -0.38905093 -15.636456 -4.813535 12.909226 0.74698085 -7.3858943 -1.0091535 7.719686 4.1225095 -6.501616 5.8730035 -3.498862 2.437049 12.057231 -2.4430227 -0.5878488 -4.6096745 -9.288442 -3.5805132 1.9910221 2.0870283 0.022248868 1.2658098 2.2545261 -12.735335 2.1160257 3.3333642 5.316919 1.6001654 3.1962223 -3.6274638 5.9558215 6.0009904 0.04909824 6.4472213 2.1451933 1.0499264 6.2566895 -0.68063295 -4.171673 1.1948417 -2.0253654 -3.1216872 6.8567114 -12.4348 -8.0920925 -8.566551 -14.237418 0.14091593 6.1930695 -3.5899782 -0.16830464 -1.0263671 1.3820298 8.674051 3.3112326 -1.8171759 -1.5022347 0.9001961 -2.361612 2.0618093 1.0953964 -1.2652736 0.7415521 -9.792125 -7.3571525 -0.9546963 -2.2859979 -4.476071 3.7596235 0.221457 -9.223885 5.0849543 6.589564 10.054337 9.716784 -2.3516514 -7.22433 0.9832649 6.622956 -8.164558 -0.7099781 -10.381061 -2.6646874 -2.145032 -7.694796 4.3021727 -4.731283 -3.2740874 -6.1547465 -0.7583648 2.7103126 7.4358897 -0.42318517 -3.542587 0.26986912 9.269652 17.88604 -5.6069226 -0.94941777 2.684204 -5.0736375 -2.1711862 -12.034302 -11.529941 -9.542744 6.3353257 6.3975863 -2.2369993 7.945818 -2.089841 5.264989 -1.6312379 1.3887566 1.4208412 11.246435 -4.9221215 4.3893423 -7.947744 1.2763036 0.20964217 -0.1690124 6.4223056	1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride is a hydrochloride salt that is obtained by reaction of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine with two equivalents of hydrogen chloride. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It contains a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+).
3415	0.05318717 2.6840725 -0.8966678 0.3859404 -1.3774722 -2.4699476 1.9370469 1.8241874 0.70795023 1.0791065 1.3327103 -1.085157 -0.17173225 0.31796873 0.22501734 -0.7944499 0.98969424 -0.64139265 -3.9329085 2.990545 -2.0374985 -2.5765615 -2.505637 -1.008035 -2.3863335 0.0084576905 -0.2314417 1.0669386 -0.6356799 -1.8942075 -1.0430315 0.09448153 1.6700261 2.3585198 2.145203 1.2554016 0.5268511 1.2271132 1.0156415 0.3109775 -2.052861 1.446765 -0.24064808 -0.77260387 -2.8112338 0.9369601 1.6616077 -0.34389675 -0.65379834 0.042717718 2.3386416 -0.3690214 0.7002778 1.5825597 2.3149123 0.42013687 -0.19526425 -0.27454078 -0.9752704 -1.2787851 0.49034262 -0.9722333 1.5099895 2.709305 -1.8779278 1.5043257 0.6359767 0.13187106 1.3156568 0.6067065 0.715937 2.068227 -2.859513 0.58535784 0.13917139 -0.15733242 -2.1094272 1.0300634 -0.001646243 1.1549566 -0.44303513 -1.490904 -0.55592644 0.66103894 -0.091153786 -1.0646586 0.6751182 0.25305718 1.5639595 -0.38346842 -0.6122097 -0.88928854 0.62506855 0.5318513 -0.625351 0.20294689 2.8098178 -1.7236066 0.18993264 -0.28191423 1.8841028 0.82666665 -2.237057 -1.1709256 -0.4004556 -0.88358355 -0.36747777 0.36214632 0.6509537 1.8859278 -1.3698817 -0.60596764 -0.45647186 0.020569896 0.8516408 -0.17890322 -0.36980912 0.034577176 0.8590698 1.1405046 0.40225133 0.46487358 -3.6891515 0.055729643 -0.14851555 -1.0130162 2.646682 2.3503265 -0.85157704 1.4137186 1.2248708 0.8542119 -2.94302 1.561911 3.4200454 0.011784993 2.2538168 -0.304179 3.8763452 1.3366601 0.19981259 0.72191477 -0.3396791 1.6036627 3.6460032 -2.8203804 -1.8999951 3.173843 -1.5741818 1.2060779 2.2674372 -0.3542195 -3.1755683 0.16248618 -0.30074787 1.554443 3.3628304 2.2461042 1.9758856 -1.2051579 -1.5963186 0.5663543 -2.3612447 0.36026806 0.08342858 -2.7438765 4.7617717 1.1999102 -2.2723844 -0.13537742 0.90461993 1.7621577 1.9374194 -0.19032581 -0.030982867 -0.6296223 3.5273433 1.6588612 0.7974372 -0.020144295 -0.4686022 -0.932098 -2.0933816 0.46061695 1.3036013 0.9031302 -0.38295242 0.007040292 0.1925954 -0.4450115 2.33608 2.600057 1.7319702 -1.2971883 -0.37309626 1.4056083 2.4609983 0.30903322 -0.8497352 -0.6328264 -2.1329062 -1.0029657 2.3887877 2.2403088 0.30251735 0.4752236 0.29093087 0.23042838 1.456928 2.9409435 0.89164174 0.87932795 -0.11028789 -0.26534712 1.8884681 0.21515422 -1.744439 1.335235 2.9601188 0.8315872 -0.7882776 -0.5950137 -0.76894635 1.7774521 -1.8605025 -1.3183274 -0.956606 0.94831806 -1.0838919 -0.026024148 0.6919391 1.8519626 -1.2496334 1.0925887 -0.8778316 -0.26671398 0.9566919 -0.3265602 -1.5344331 -0.5645782 0.44185024 -0.6193975 -1.2016997 0.11123139 0.90351695 -1.5170101 -0.5767948 -0.47775805 -0.91509205 -1.1271476 1.4950379 0.10221092 0.52295595 1.0367259 0.4254203 1.0512241 0.21158732 -1.838531 -0.27289343 -0.15868124 -0.6937382 -0.8401509 -0.6623382 -0.14287286 0.39775062 -0.9177923 1.6341867 -1.3685783 0.7828336 -1.4599938 -0.55142045 1.452038 1.3202124 -1.0692687 1.7378267 0.8136482 -0.8498961 -1.6463912 -0.2878226 -0.059212238 0.49658644 -1.0679764 -0.5857526 -0.105567575 1.1348772 -2.3903525 0.42560157 0.029698923 0.40035975 -0.040836528 1.4566616 -2.6950524 1.2504554 -1.36728 0.055813223 -1.1980637 -0.66812193 0.37295532 1.7084132 1.2231499	Phosphonoformic acid is phosphoric acid in which one of the hydroxy groups is replaced by a carboxylic acid group. It is used as the trisodium salt as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug, a sodium-dependent Pi-transporter inhibitor and a HIV-1 reverse transcriptase inhibitor. It is a one-carbon compound, a member of phosphonic acids and a carboxylic acid. It derives from a phosphonic acid and a formic acid. It is a conjugate acid of a phosphonatoformate and a phosphonoformate(2-).
86289748	1.0231357 9.174273 4.6814275 0.018156575 0.9232854 -19.24873 1.8531516 1.8660352 11.280927 4.4345694 1.2801297 -5.726793 -8.645373 7.4363174 4.07149 -3.6500075 4.017165 -6.0894165 -21.803225 10.052795 -6.933725 -13.710947 -11.02459 -4.4356084 -10.304409 3.0924761 1.1609111 5.2615557 0.3603299 -5.5690784 0.30112058 -1.2336684 3.029742 7.7647085 16.18227 0.2664738 -3.1583817 9.179413 1.1987737 -0.14017482 -11.804657 3.0370286 -2.2594593 -0.23860013 -3.781669 2.2286303 1.177323 4.336073 -2.0693781 15.036919 8.735378 -3.2733107 9.342055 1.5067928 14.193989 -0.5843474 -3.6168258 6.1192436 -5.3922763 -2.3948014 4.8607807 -7.1295185 0.7370488 5.6019073 -3.5022066 -0.009185746 3.5665462 3.668416 -0.07030395 -7.570095 1.0425376 4.7897716 -8.42826 4.131342 0.9371666 -4.7142043 -14.758897 9.698499 -0.97074425 1.4716545 -5.8871884 -7.9011664 -4.6764083 0.5311208 2.5624425 -0.9601599 10.350326 3.5823808 6.6269484 -2.6623487 -1.240055 -0.8774238 0.1872253 0.84064704 -2.5021272 -3.1851757 10.327552 2.2263165 1.515937 -2.9421425 8.839154 0.86227936 -12.257589 -0.71533436 6.233955 2.4049187 0.6829999 1.076699 3.7066183 4.1846848 -7.5012293 4.241336 4.0492916 -1.6512227 14.198729 -6.5161805 -4.0291247 1.4577249 10.10454 6.2328963 10.641594 1.5723796 -14.152875 -2.8517573 4.908263 -17.177343 14.0344515 8.249418 -9.516468 7.881705 0.49751496 3.42685 -9.973807 12.9098015 19.591707 4.3331685 8.124684 -2.9132595 12.88608 11.3577795 -5.5516305 0.28585944 2.9694533 3.9579978 19.65468 -6.0005875 -5.8957906 15.083035 -10.764185 2.5521536 9.647289 3.958622 -10.167755 0.687089 -0.05192159 6.6405845 16.085747 9.594756 16.148746 -3.6994267 -14.522717 2.5693858 -8.406608 -0.99278957 5.1192236 -3.935283 24.423346 5.5734215 -10.404539 -0.42943987 7.993157 10.753524 7.644022 -3.2743113 -2.8494358 0.69548255 11.435941 9.697976 1.4378343 -0.38005543 -9.7148905 2.6485927 -8.979688 -1.5003026 0.6351901 -3.918565 4.5183187 -7.7051964 2.9292538 -1.4534167 5.419619 6.744292 2.1896534 5.7661543 -1.133626 6.597016 2.1318948 0.42659402 -1.0491045 1.0688366 -1.6201397 -2.046309 6.1298633 11.98179 5.840197 0.64324224 -2.2585623 1.0541601 1.9742244 9.016514 1.9697462 -2.1023052 -7.5494514 -2.7045498 -5.717223 5.9477053 -1.1587071 1.7490456 6.8099184 -5.243981 -3.3867311 -3.4943707 -0.58156896 8.492624 -3.3864841 -10.694576 -7.6074424 0.82957226 4.0669613 1.8643041 0.34343457 3.7183998 2.8672829 2.7458105 -2.4634006 -0.112189606 11.580916 -2.0816429 -9.953105 -5.1368856 -2.7420561 -2.1481986 -1.4593625 -1.9642819 9.541814 2.314704 0.7821286 -5.148011 -0.6094124 -2.1086726 2.9673762 2.5266023 -5.1514688 4.348539 6.1493163 8.522681 -0.8668075 -13.755722 -6.1175737 3.0217452 -5.9329443 -4.2503448 3.1561453 -0.57901144 2.8244054 -4.001073 5.625899 2.9727993 7.328994 -1.2564712 1.1048647 2.506401 2.6960676 -1.8043793 14.373428 13.391762 0.325728 -8.87978 5.5756083 5.9157896 3.5407066 -5.2653904 -1.2314943 -0.87518376 8.46829 -8.802021 -4.1411905 -5.40197 9.400498 2.8505025 4.259004 -3.9353933 14.127833 -1.6176479 4.235701 -10.9819145 -3.3320856 -1.7244759 7.2299795 4.583424	Lactose 6-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of lactose 6-phosphate; major species at pH 7.3. It is a conjugate base of a lactose 6'-phosphate.
3779	-1.8913727 2.9434063 -0.8098936 -4.3371453 -0.0963504 -3.5909588 -2.5823765 1.2715476 -3.3367069 0.39621457 6.1637783 -6.155029 1.1599785 4.408396 3.3630846 0.5012817 0.20819628 -0.687358 -7.7926917 2.9150596 -4.4785743 -4.1750646 0.061778247 -4.4934835 -0.62228394 0.52371854 1.2251639 6.087468 -2.2652962 -2.410351 1.120292 -2.335284 0.27626872 3.6826684 1.8958269 4.1432953 0.22679374 1.5057449 -1.6287932 0.3366793 -2.0568135 -0.45992857 -1.3921225 -3.9687526 -0.8151612 -1.6837785 5.1812673 -1.5168338 0.95724845 7.0652723 4.387714 1.5941535 1.1239228 1.075901 -0.2932937 0.80447686 -0.61952317 0.10526292 -0.91738206 -1.7608023 -2.2624815 -2.9997387 2.0285335 3.033554 -0.15623638 -0.6827496 2.1629577 0.72776806 -1.2467021 2.1134055 1.6230056 2.7335691 -2.6709714 0.99493563 -2.5516045 -1.4464909 -3.7006376 4.8711605 4.4034142 5.8053102 -0.7412643 -1.0665226 -0.34965092 0.67672884 1.0478462 -3.1048446 0.7529469 -0.9234881 8.25637 -1.4278153 -1.996969 -4.395021 -0.4642652 1.6706578 1.3833032 3.843754 0.31235364 1.5503176 -3.8752398 1.804367 2.178582 -3.7884223 -4.6795835 -2.1748567 2.511327 -0.44402117 -2.9655674 -0.81066287 0.27702153 0.07877159 -3.5496838 -4.6952314 -3.8359785 0.22750758 3.920136 -2.4651663 1.1138743 0.7956634 -0.68209475 4.202476 1.3371702 0.62080675 -4.083182 -0.40077758 3.5532598 -4.384174 3.9682872 4.878975 -3.0636325 0.893427 3.7088664 -0.29510128 -5.7478504 0.32003802 3.7895799 0.94466174 -3.3827205 -1.7775031 4.89035 1.7353221 -3.7114153 -1.6722275 -1.5527315 2.6652813 5.751841 -7.498233 -1.0524865 1.2122449 -4.7331614 1.281716 3.4868531 -2.0454977 -9.060499 3.742334 -1.1280025 0.7760886 3.3748877 2.1243222 -0.15579808 -4.9647365 -0.84332687 -0.11781303 -1.2699119 -4.258701 4.133859 -0.8727241 6.3590775 2.9477637 -0.073118486 -2.5556395 -1.9164262 2.1984272 2.9566624 -1.2426274 -0.40156272 -1.560302 3.8717966 1.9101028 -5.369661 -2.277246 2.7946372 -1.4851704 -4.885835 0.08193444 3.0487945 0.39073062 -2.2066884 2.193581 -0.012996307 2.8527284 2.6226223 1.9426334 0.21926376 -1.8412788 -2.8409147 -0.13122971 2.4703197 -0.002967149 0.45799842 -1.0785073 0.7037755 -3.7300544 2.6468377 2.4946518 -0.6214455 -1.6605232 -0.9921041 -0.84610546 2.9458077 0.8065332 0.38611034 2.0893357 -0.39378306 -0.034320205 0.38146406 1.5277393 -1.9218199 3.3921015 0.46067804 -1.5851277 1.9312385 -3.4386408 -2.6710515 -0.0206709 -6.384422 -0.043377988 2.844278 -0.0107785985 -1.2767023 0.044247054 2.1609793 5.5582523 -0.4121552 -2.383257 0.41120064 -0.57955825 -0.20896417 0.8105279 0.02689302 -1.742515 0.2680391 -0.35623136 0.2487129 -1.5651324 3.0576816 -0.073317215 -1.2579343 -0.7754391 -1.7355374 2.5125706 1.8808537 4.5517893 2.1095133 1.878732 -3.400823 -1.3345416 1.818755 -2.76603 0.89281887 -0.47455844 0.6327642 -2.08173 -2.7137313 1.5643106 -2.2587442 2.1492 1.9733341 0.82798755 2.693173 1.593006 1.9042807 -2.770457 -2.229879 3.7578907 6.7219257 -1.6635505 2.7021818 2.4405131 1.9100986 -0.19219282 -5.4316564 -3.4016087 -2.817797 4.2289467 6.165255 -2.0689852 0.41873422 1.2883022 4.9003987 0.21564613 1.8703564 0.54048103 4.433221 -4.164147 -0.70963246 -5.2826815 0.024979323 -0.25014105 1.2733185 1.5954198	Isoprenaline is a secondary amino compound that is noradrenaline in which one of the hydrogens attached to the nitrogen is replaced by an isopropyl group. A sympathomimetic acting almost exclusively on beta-adrenergic receptors, it is used (mainly as the hydrochloride salt) as a bronghodilator and heart stimulant for the management of a variety of cardiac disorders. It has a role as a sympathomimetic agent, a beta-adrenergic agonist, a bronchodilator agent and a cardiotonic drug. It is a member of catechols, a secondary amino compound and a secondary alcohol.
5460677	-1.2228141 4.9306684 0.87703454 -2.6418214 -2.8941972 -6.307939 -1.8369012 1.1465235 -0.87129647 0.5546117 3.011012 -4.8137426 -1.5801923 1.3454479 -0.39757007 0.44155872 -0.58548707 -1.1750249 -7.6466146 3.241066 -4.1844664 -4.507909 -1.3733356 -3.7743518 -2.0595055 1.6646813 1.4034932 2.0122035 -1.3542705 -4.3245845 0.63226676 -2.8874812 -0.7532154 3.191763 3.228784 3.5886278 -1.5827721 3.2413127 -1.7833035 2.9160538 -2.9827635 -0.11468096 -1.2215352 -1.2684501 -2.5075948 1.2931879 0.013435762 2.6130638 -1.955974 4.515504 3.2343397 1.3304386 0.9548024 1.5197154 2.7407644 0.6017487 1.6181777 2.7659411 -0.7243961 -1.7204711 -0.15288334 -4.0852547 3.409523 3.9527566 -1.8808738 0.38780782 3.206308 0.66602457 -1.4904637 0.80954003 1.4097083 3.7623281 -2.299854 0.22190899 -2.4664102 -0.84743875 -2.6525161 1.2542471 0.5409198 2.3419368 -2.9615545 -2.8156912 0.087996975 1.8489063 1.9098914 -3.6918871 1.6619442 2.989832 4.709061 0.45623833 -0.3116204 -2.8434796 -0.38004294 1.70567 1.453602 3.3488417 0.15958844 0.74779975 -2.6227427 0.23566628 2.8480039 -0.023871444 -3.2696748 -3.5510178 0.60985184 -2.5040872 -3.5602908 4.1756783 -0.40779564 0.26612282 -1.153582 -3.0774593 -2.1246886 -0.90019274 2.0256076 -1.6206727 -2.0602577 2.5566134 1.8926876 2.7558794 1.1549911 2.0802083 -4.45881 -0.6069602 0.6259744 -1.4147861 3.4626498 5.447471 -2.5578156 0.49783826 2.1181145 2.5166879 -3.4940665 2.0354257 4.8949566 -0.90769297 -1.2580945 -0.44740427 7.35271 -0.10624513 -2.507106 -0.30289304 0.25239426 2.9341738 5.902478 -5.6896467 -1.2662187 2.369949 -0.8769753 1.0865122 0.7956615 -0.13068773 -5.359021 1.3967819 1.5936408 1.5240513 4.262009 2.9973109 4.0371943 -1.1697415 -3.420313 0.13472882 -0.84345144 -2.3337624 0.9265468 -0.43591556 6.5784187 -0.20686552 -1.004941 2.0679927 -0.08988987 3.8822284 2.082097 -1.4821028 -2.364141 0.9372287 6.7375093 5.5577197 -2.902371 -4.7726808 -1.0378147 -1.8903437 -5.1120896 2.084658 2.0392013 0.3066866 -0.023824178 -0.29978943 2.8764622 1.8496128 2.7349906 3.6067631 1.2907861 -1.369616 0.87904906 1.820402 2.0916033 1.3746536 -0.2525809 -1.4898074 -0.7166828 1.7240596 2.0505583 1.7407023 2.2724445 -0.786785 -0.5227614 0.0498207 2.056812 1.0453092 3.5343363 -0.5770482 -0.42303684 1.110834 0.21244146 1.9542484 -2.797826 0.099146076 3.7599044 -1.8925288 -1.176891 1.0107784 -0.17456034 3.1970003 -4.41641 -0.5940515 -2.2751198 2.8977244 -2.6966038 2.842691 0.94974554 2.1318207 -1.5818125 0.29496652 1.9223812 -2.740534 1.2106656 0.2593096 -3.4717185 -2.091168 -0.55397046 -0.44664168 0.8450685 -0.6631465 4.569118 0.0069696754 -2.1948524 -1.0897619 -1.5271323 1.4104337 3.7067497 1.8924307 -0.79482937 3.18428 0.07004517 -1.5131282 1.84242 -2.0022686 -0.6535223 2.1781096 1.051199 -2.852239 0.018160053 -0.6909924 -0.21962631 0.9269962 2.8260415 -0.13758159 3.3682835 -3.3721642 1.6342078 -0.28190282 -2.5959728 0.5345032 5.2681127 4.539951 -1.2625244 -2.932722 -0.0068237484 0.14140683 -1.2524846 0.667912 1.0795074 1.1125214 5.468199 -1.2075645 -1.4036238 0.93309265 3.7935526 1.6615916 3.1169941 -1.8524671 5.0037107 -4.965308 -1.3141136 -4.844923 -2.3024194 -0.022798967 3.4505777 2.0378654	D-ribonic acid is the D-enantiomer ribonic acid. It has a role as a Daphnia magna metabolite. It is a conjugate acid of a D-ribonate. It is an enantiomer of a L-ribonic acid.
5282102	-3.2165053 5.564475 0.31673867 -2.7421722 1.4705865 -17.226185 -4.293465 3.27784 4.8814344 2.10871 6.587434 -11.023323 -4.507802 14.99272 9.271324 -1.5010167 7.5835996 -3.6845703 -21.757767 9.683792 -6.3174973 -12.209548 -4.360534 -8.376677 -1.134765 0.082429245 -0.46281132 9.022975 -2.0282133 -4.0839415 0.06155765 -1.0269771 6.0962305 6.305037 8.045388 3.8259304 -1.3164123 5.6607404 2.5404081 -2.1435318 -5.886979 2.7459044 -1.5223887 -6.2006283 1.4005105 -1.2361256 7.8262067 -0.73662657 1.8623548 15.936198 8.494687 -0.57374525 5.882764 4.3461814 3.7108111 2.309247 -7.75032 -1.2768792 -4.315481 -1.7616036 -1.9803146 -5.177343 -1.5592204 2.2646823 -3.0194108 -0.5439784 1.81006 3.5667999 -3.134047 1.3377203 3.885275 0.7979395 -3.568132 3.2651052 -2.3250914 -7.519523 -12.697346 15.775755 7.2259445 7.659994 -1.5575536 -7.990108 -1.6943028 0.4785462 2.660236 -1.1994244 3.985718 -1.3217721 12.377036 -6.119768 -1.3337023 -8.401599 -1.2835752 0.42143387 1.8450456 -1.9521645 4.7870936 1.9111094 -5.9592047 -0.5433787 2.7629814 -7.560772 -12.85198 -2.2393837 10.05425 3.9320443 -0.20681356 -2.7526145 3.813469 -0.57968974 -7.8628583 0.96342504 -0.29710612 -1.7228657 13.925229 -9.001058 -0.50381815 -0.23446836 7.4074855 11.178535 8.188041 1.8268577 -10.830412 -4.7405505 10.309232 -13.944496 10.022081 9.084529 -10.2309065 4.727991 2.673424 3.3892589 -11.855834 6.0727935 19.372202 7.772267 0.6572802 -6.092573 9.060564 12.99765 -6.4629154 -2.0956616 0.061335884 7.7347116 20.254261 -8.654366 -4.316481 6.850019 -11.192212 1.2111298 13.540212 -2.3707836 -17.853964 3.890218 -5.2633414 5.493428 13.018727 4.683226 7.4205832 -10.480953 -8.966331 0.82995397 -4.9448514 -4.5101385 12.301275 -3.5921621 22.935102 6.9792943 -5.0398045 -4.6420727 3.3559978 6.722355 10.349106 -4.1934333 0.5501993 -0.39683563 9.293539 4.3201995 -5.359955 3.3673081 0.013447002 -1.2883178 -13.236717 -3.332098 4.242131 -3.5336943 -3.9809337 -0.42872643 0.0039643496 0.6288804 9.268313 0.62665147 1.1722293 3.656766 -7.4789314 2.185451 4.5432043 -1.0954738 -2.032949 -2.125891 2.061244 -9.810885 4.4554114 7.7881513 1.368893 -1.2012355 -3.0191424 -2.0734007 4.698649 5.2620196 -1.2786819 5.394445 -3.1895592 -1.1843319 2.085296 4.944095 -2.1757295 4.6960297 0.16477656 -7.558895 0.07107552 -9.686829 -5.8748713 0.887787 -7.1844645 -5.642665 4.4391074 -2.2442474 4.37299 -4.001 3.9992747 10.066676 4.4507256 -0.984978 -6.2736406 -1.0472622 2.476716 1.2024999 -5.642738 -5.184938 -1.0687295 -7.467929 -5.757356 -0.39621168 5.995989 -0.89317495 4.2055936 -3.5200763 -4.133007 1.1965477 2.2539818 7.7681255 0.2782023 2.6081288 -0.7264448 2.9057682 3.34901 -12.212703 -1.5111444 -5.6814284 -4.017317 -7.4973617 -3.967179 5.296091 -7.524723 -2.4396882 2.4178696 1.8862741 4.287031 5.02986 4.9943013 -2.0632946 -0.82925534 11.673502 16.343418 5.232359 4.44127 2.1008887 4.8648405 0.99468285 -7.8300433 -9.0870285 -4.479196 6.3303375 9.020576 -8.724954 1.0983627 -1.8545785 12.824385 4.148906 1.9314997 -1.3114411 14.49689 -2.3525646 4.194488 -10.1772 2.3011358 -4.1270957 5.508195 5.2520933	Kaempferol 3-O-beta-D-glucoside is a kaempferol O-glucoside in which a glucosyl residue is attached at position 3 of kaempferol via a beta-glycosidic linkage. It has a role as a trypanocidal drug and a plant metabolite. It is a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a beta-D-glucoside.
126456454	-7.915217 62.461338 17.986855 -12.209233 -9.269507 -113.68302 -2.3743007 -1.0008333 55.367226 18.499048 2.9697402 -28.807364 -56.166206 39.0692 17.819931 -4.5442157 28.88695 -34.82859 -141.25508 68.94111 -41.257664 -85.12987 -64.59804 -32.456722 -54.65837 22.933489 12.254844 42.02149 6.979789 -35.1283 21.127748 -21.553272 11.084887 55.170254 100.193054 3.8350728 -26.509163 60.753956 -3.6741445 0.13695395 -67.28263 21.482695 -7.3959575 -1.8063838 -24.847631 -6.2874074 -6.292908 37.55381 -19.43864 111.89391 44.563232 -16.352793 47.4138 6.7260313 72.27695 10.387419 -10.710619 59.46523 -22.25667 -16.107994 21.864779 -50.790318 14.392261 55.969612 -34.224197 -7.7555637 36.77025 23.851082 -0.38196948 -35.540325 0.14706515 34.476162 -53.477913 21.0023 0.58284384 -26.474768 -83.519684 69.17743 0.51291794 27.200512 -59.4379 -42.25963 -18.297382 21.636774 33.12037 -25.426905 49.995728 20.403286 59.807133 -19.488346 -4.2725 -15.722802 -9.245408 14.037334 -12.51847 -9.47513 38.060287 8.866608 -3.4290621 -16.674303 59.72417 -6.5912733 -72.427414 -14.125014 52.765858 17.691658 -11.432584 16.034409 3.8380163 27.416475 -37.871292 19.299986 14.602082 -9.617681 89.88436 -49.930023 -34.3707 29.987677 61.838966 40.73715 44.567318 24.415386 -78.30637 -20.195059 34.479156 -106.492714 87.15864 60.666073 -72.205315 40.756252 3.533075 22.538092 -72.06404 82.97797 126.14846 14.974762 25.184504 -13.04436 93.519295 66.31752 -40.516674 -5.6217537 20.654253 30.450352 116.05217 -56.039753 -40.507507 90.908676 -64.91025 10.083624 43.252132 27.26123 -54.038246 20.223244 2.2897203 40.096237 107.07376 62.392143 98.3228 -30.069408 -95.445656 -1.436068 -46.63081 -7.7488055 27.411524 -15.827793 157.10934 32.35721 -52.8773 2.0518737 39.31485 58.021458 45.059856 -23.073975 -22.406822 9.234776 84.57749 74.44066 -27.200485 -16.415815 -58.857464 1.4225821 -64.99779 7.615112 19.079266 -9.475894 24.235384 -38.236744 31.059742 1.208853 41.95764 38.771 14.777251 28.628048 6.0593195 42.188984 23.862604 11.490499 14.942525 5.03389 1.122678 1.689705 37.745934 75.58811 40.413162 -7.2037077 -9.153072 -3.7262716 0.22082819 42.124283 22.863523 -16.065378 -44.337982 -20.844107 -22.908396 46.29195 -11.86398 2.170996 35.208576 -29.66226 -8.580078 -12.263014 -3.50161 60.364872 -41.54955 -53.841286 -54.416313 23.325966 12.689977 30.901848 6.283841 19.83409 12.041528 8.886523 1.2912365 -0.6139198 62.714745 6.0103574 -77.53794 -42.028767 -15.076917 -14.834294 -8.999852 -9.393138 60.988758 5.3433766 -1.6447842 -36.584187 -17.55929 -10.7142515 31.654076 19.909948 -29.599068 39.61938 35.941963 41.131718 8.839717 -84.95828 -29.626768 27.202147 -38.95337 -32.058884 18.826246 -3.5988457 18.21343 -25.955807 42.517754 19.783085 54.03349 -18.037342 5.0581493 7.647934 -8.074573 -1.798801 93.6053 86.62475 -7.07985 -41.73555 28.155624 33.06336 4.8931193 -17.301826 11.014978 7.1611786 60.588947 -47.83125 -45.208862 -17.001986 65.36524 14.747214 29.192045 -43.745266 106.62679 -24.151245 15.117613 -90.8984 -18.048237 -28.745857 47.27525 27.611866	Alpha-D-Glc-(1->6)-beta-D-Gal-(1->4)-(1S)-D-GaloNAc-(1->4,6)-alpha-D-GalN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 40 lipopolysaccharide (LPS) core region.
91860615	-3.0037265 5.6471972 2.328229 -0.8903277 -0.5644223 -18.241533 2.5014153 -0.4352104 10.0482855 3.8366535 -0.9742949 -4.352793 -7.813946 3.5541437 3.4596188 -1.8958489 4.379872 -7.5291443 -18.806805 9.428182 -5.167654 -13.252347 -9.138755 -5.1219554 -6.445404 2.0115564 2.8053968 4.8380456 0.8935084 -4.8960457 1.4868027 -1.1829579 3.4587665 8.456076 13.464604 1.6280048 -4.241947 8.053664 3.176644 1.6103758 -9.292558 4.433318 -1.3808181 0.7447995 -3.0975819 0.15087672 -0.7316665 5.7229934 -2.1177237 17.465084 6.261847 -2.1848376 8.266131 2.1805303 13.121237 0.85860604 -3.508389 8.561113 -2.6841426 -2.0510058 4.646754 -6.231709 1.6662022 4.569212 -6.9573464 1.1942936 4.6102233 4.1608553 -0.6653459 -5.6876836 1.7066952 4.434908 -9.908991 2.4707491 -0.5924767 -6.8033013 -15.084223 8.782477 0.33771592 2.8534575 -8.520239 -7.652335 -5.0655365 3.5010498 5.34285 -3.0975153 6.344776 2.7860367 6.351758 -2.1268914 -1.3350081 -0.43421286 -1.1086571 4.998855 -1.9984987 -3.641398 7.4915395 2.1815362 -0.5297275 -3.8123696 8.010076 -1.5692023 -11.985432 -0.7293775 7.8611436 2.909795 -2.805123 0.8513883 0.9591425 4.1610603 -6.7278986 4.5220003 2.6768644 -1.6275755 11.446989 -8.850584 -2.6485255 6.043185 8.585501 7.4425244 7.2067585 2.4021676 -8.885301 -4.3831205 5.9925084 -15.19275 14.46384 7.6419845 -11.18984 7.0158987 0.20686212 4.6509476 -11.219602 14.096171 18.401104 3.4010015 3.9212341 -2.6230428 15.40826 11.457055 -6.1379023 -0.8526873 3.240668 4.3452225 18.636568 -7.9892726 -6.900371 13.355936 -10.260622 1.633523 7.0132003 2.6952937 -7.975773 3.2683387 1.0833117 4.259138 16.347227 7.3806252 16.514557 -4.3693547 -16.82013 0.88111365 -7.3862977 -0.77290475 4.3485904 -3.2489324 24.349743 7.2684565 -10.472454 -0.74739695 6.728251 9.4886675 7.603012 -0.85440826 -2.6334107 0.38745564 12.255944 11.885387 -3.5618203 -1.460721 -8.056816 1.1656297 -9.949238 0.36389184 1.1210595 -2.671968 1.590878 -6.785843 2.9491525 -0.64341533 7.296295 4.4136558 3.3606584 5.326835 0.2755532 5.8820014 3.1244242 1.6284733 1.8487918 1.1978714 -0.5021056 -1.3139764 4.516464 11.869365 3.312554 -0.39699548 -0.07296479 1.146807 0.63648224 6.769599 1.866563 -1.5637687 -5.785139 -2.5601406 -2.4604092 7.1803994 -2.9509504 -0.8018525 4.5151386 -4.527306 -1.8699604 -0.462656 -2.4650707 8.507461 -3.8276036 -8.052263 -7.645915 3.6369302 2.7949877 4.161124 0.15076326 2.8870068 1.0577316 1.4831495 -1.8822273 1.8352288 8.107555 -0.807204 -11.337707 -5.1547756 -3.0156097 -0.9636185 -1.7765255 -1.3071415 6.1701336 0.86707497 1.9927616 -5.2671885 -3.155494 -2.4639456 4.1674004 2.9297216 -6.072019 5.4701023 5.1018667 7.247185 1.2200464 -12.189225 -4.4111648 3.3953264 -5.7049737 -5.533948 1.735381 -0.42442867 0.62069374 -2.8694675 6.360116 4.707202 8.967527 -1.9324416 0.5547519 0.76107574 2.0846272 2.2360094 12.312492 11.44955 -1.9998884 -5.4952817 5.3208694 5.694161 -0.871007 -1.7739615 3.4358108 -0.011101723 8.013853 -7.870234 -4.666727 -2.7815936 10.219426 3.1328642 6.0660195 -6.799311 14.612332 -2.031585 2.2520735 -13.932096 -1.9226553 -3.9512923 8.044449 3.4331753	Alpha-D-GlcpNAc-(1->4)-beta-D-GlcpA is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and-beta-D-glucopyranuronic acid residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, a member of acetamides and a monocarboxylic acid. It derives from a beta-D-glucuronic acid and a N-acetyl-alpha-D-glucosamine.
866	-0.121944144 1.7905775 -1.396422 -2.0323942 1.3565671 -3.5101082 -0.6977131 2.9590745 -1.7101401 0.7858738 0.8203338 -4.6148963 -0.7081833 -1.2978556 -2.4048645 -0.94488573 -1.2742077 0.14947864 -4.9683948 1.4517231 -2.8196435 -2.852664 -1.844649 -3.955635 -0.55333525 2.3044739 -0.38204634 1.1573095 -1.8202473 -2.8067527 0.44781935 -1.0377077 1.3135971 2.7853694 1.9234085 1.9588438 -2.4005575 3.415188 0.13245915 3.360939 -1.1847203 -1.267443 -1.0863167 -0.26253694 -4.5010653 0.72805274 -1.469325 1.9565216 -1.2005106 2.621616 0.9563956 0.88850564 0.25716448 1.662014 1.2574401 -0.98582506 1.4373924 -0.41620976 0.17299303 -2.554842 -1.5601194 -2.5913234 3.667516 4.1229258 -1.3340954 1.8962522 1.2032528 1.3265218 -0.4960965 1.16361 0.92509973 1.6728863 -2.9001713 0.6685333 -1.8149302 -0.37064475 -0.96459407 1.769388 0.64651275 2.8194678 -3.6917539 -1.3576576 -0.37332165 3.0857463 1.6945391 -1.6328578 0.59916246 2.1659198 3.8005428 -0.5273211 -0.58008915 1.1619996 -0.45141515 1.188818 -1.0157012 0.31323195 -0.0048963577 -0.99650145 -0.12765822 2.2330706 2.0283256 2.092768 -1.4177209 -1.1681647 -1.284922 -0.3290221 0.30230847 0.76908976 0.19524619 1.7665792 -1.7304282 -0.24781752 -2.9740865 -0.22885704 0.81605625 -1.5463738 1.2721038 1.5113225 1.9952468 3.2560673 1.6749221 1.1504862 -4.1771693 -0.17066136 -0.043856196 -2.7768593 3.3957634 3.9908044 -0.58893824 0.45807612 4.5994806 -0.69417155 -1.2365524 2.3344011 3.2158663 -0.6060304 -0.31327388 0.9873584 6.1840563 -0.40161213 -1.2266957 0.45048952 0.94936717 2.603229 4.7189255 -4.8733864 -3.1246655 4.5639396 -3.514887 1.261337 2.0153728 -0.029779226 -2.1648629 1.2223812 -1.2381636 2.2174487 4.667891 3.1305258 3.3697133 -0.3990639 -3.0505736 0.15906042 -1.9827596 -2.672394 1.2173408 -2.2267294 4.782002 2.3914714 -0.9992634 0.79151946 0.27047223 2.1721797 0.9348685 -0.49439228 -0.25745094 -1.1826719 6.327351 2.4394224 -4.877054 -5.6510463 1.9302418 -1.1725428 -2.9776223 -0.6759966 4.0768523 2.8679123 -0.57133317 -1.0179517 2.5189857 2.204932 3.4306371 3.82524 0.37755492 -2.0566592 -1.7282892 1.5418141 -0.061507806 2.3017573 1.469861 -1.1272657 -3.5531552 -1.2775491 1.2876803 1.1579196 0.694182 -1.5701092 0.97277796 0.39620277 1.2566092 1.0467775 -0.19827722 0.69437695 0.37390435 -1.4717335 0.98137593 0.5760753 -2.7366133 -0.75889355 2.6143181 -0.5240679 -1.2283188 1.4728425 -1.788719 2.469436 -6.462338 -0.36193132 -3.357576 0.26798052 -2.9380336 2.554992 -0.29901254 2.3145976 -3.0481288 -1.2922201 0.51419425 1.3438075 3.3939857 -0.054041397 -0.38547748 -0.43313035 -0.14848405 -0.22156824 0.52962905 0.7494627 1.1592494 -1.3567451 -0.104854174 -1.0616052 -1.4300876 1.2773792 3.0439584 0.6235554 -1.1456856 1.7644002 -0.6699703 -0.08193849 2.6110096 -4.455855 -0.05208648 -0.07962328 0.20852087 -2.744495 -0.0969543 -0.8249538 2.6329107 -0.18487003 2.9146707 -0.23317926 2.7335231 -1.283643 -2.4229507 0.3943221 1.6610986 1.0504053 2.4641538 1.6649882 -1.0694653 -1.4583043 0.057821244 -1.1367327 -2.3607976 -2.1688688 -0.008265838 -0.65200037 3.8294702 -1.5339125 0.87984824 0.7552968 1.876689 0.11618219 4.4570704 -1.1092021 2.631868 -1.1927392 -0.1692043 -4.033536 1.245914 0.436756 1.5760803 2.3267756	Lysine is a diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, a diamino acid and a polar amino acid. It contains a 4-aminobutyl group. It derives from a hexanoic acid. It is a conjugate base of a lysinium(1+). It is a conjugate acid of a lysinate.
173952	-2.55337 12.782689 -0.34051162 -10.217705 2.172277 -15.115647 -11.991866 6.7507663 -11.926308 4.6988134 10.091083 -5.901086 1.8014057 4.3842382 5.5297413 -5.478279 2.5158315 2.4460545 -12.074793 7.4919257 -10.132755 -0.7924604 -1.4392664 -11.410949 0.59229356 -2.4300203 0.33685088 9.880577 -3.4333098 -10.131946 -3.6082993 -5.818186 1.853633 2.3052154 -2.1945338 7.9452214 7.104909 3.805133 0.058972187 4.7347646 -6.8250475 4.214997 4.113935 -5.273254 -9.095709 -6.6443853 10.470833 -3.4653761 -4.953151 6.366988 14.057265 3.3009186 3.5769587 4.8377085 -1.4201533 -5.1114383 -1.6975704 -8.219373 -9.436996 1.86847 -0.5078016 -1.1031216 2.7628849 4.1593447 -3.3914475 8.965333 -1.6279913 -2.0272791 -0.54135215 5.223452 -2.678962 7.8310547 -7.349367 3.7632244 -5.2530875 -0.5616263 -6.5478835 6.4348636 3.9461658 13.10287 -0.14923707 -5.234599 2.78291 2.12532 -3.3383055 -4.516268 5.964791 -3.1230202 11.752967 0.3944374 -0.26496422 -10.151877 -1.6346226 4.4833713 0.6175772 0.5871816 -1.1839039 -1.3068267 -14.080352 -0.56202304 -3.9220827 -0.98003703 -7.160979 -7.642062 4.413963 -0.59440273 0.6460719 -8.576743 2.174284 3.7299442 -2.686063 -11.862151 -11.096444 -1.9563631 8.207084 -6.5638056 8.183707 5.828792 0.60186017 7.9939857 0.86104745 -2.3686304 -7.9952025 -1.3418392 15.567987 -12.446238 8.116157 13.555711 4.3890257 0.44072548 14.345026 2.4087384 -13.35903 8.016703 7.8443213 3.859615 -8.454746 -11.795698 2.357392 4.2772684 -3.0065482 -0.9882598 1.0261741 8.524157 19.757719 -14.587369 0.5849217 2.6624 -11.55534 3.6638334 18.001537 -10.867472 -18.04936 4.4887943 -3.0856261 -0.5802456 5.3363276 -0.6090097 5.374145 -13.912874 -6.7905183 -2.2364864 -6.377639 -7.6940403 8.077833 -5.8940773 21.27053 6.09494 -7.629144 -5.2703094 -2.0822263 -2.2983308 9.802107 1.1708097 5.630613 -9.545013 12.753318 3.0320678 -17.194265 -9.908185 17.783102 0.009446785 -9.740566 2.3661666 7.8425293 5.24561 -12.562466 6.6387806 -2.9733858 3.028837 13.923633 -1.8711932 -0.97600657 -8.263968 -10.248596 -4.6497154 7.3734217 3.9866784 -0.2806703 -1.5570931 -3.2011542 -18.560957 1.8133973 7.3646526 1.1432831 -0.03218496 6.0355206 -0.70740247 11.54902 7.3852983 -0.69834733 10.582395 3.645545 0.58889127 7.587657 4.0062637 -10.501483 3.461951 2.3934271 -4.7213545 4.4647546 -10.366324 -11.685892 -4.0237184 -15.803419 4.0512667 9.915327 -0.9012491 -2.774406 -1.3072699 2.8219008 14.377536 -0.011633091 -3.942862 -2.0151472 1.540144 -3.7271998 -0.16100688 1.016277 0.11417757 1.9859002 -5.4401793 -4.9623923 -1.1481098 -1.0589895 -7.3738456 4.035145 -1.3943052 -10.884215 7.0492225 5.3143096 12.867976 6.7297697 -2.3203611 -8.9957285 0.34498772 9.325146 -6.4963083 1.9397601 -9.310412 -1.5092204 -5.3432455 -9.066976 2.918395 -7.5558467 -3.691529 -4.975694 4.089312 3.5482757 5.4894705 1.5993607 -2.9873254 4.6555233 13.920011 18.92233 -8.464825 3.7083604 9.097727 -2.1076207 0.3744257 -12.161638 -11.567075 -8.576849 13.655981 8.900873 -1.832237 10.369344 -1.9406594 7.305854 -2.9306028 8.890583 3.050987 10.305744 -6.091627 2.9836047 -8.148162 3.2139063 0.5083584 1.9093422 8.654361	Asperphenamate is a carboxylic ester resulting from the formal condensation of the carboxy group of N-benzoyl-L-phenylalanine with the hydroxy group of N-benzoyl-L-phenylalaninol. A metabolite found in several Pencillium and Aspergillus species, as well as in plants as a product of endophytic fungi. It has a role as an antineoplastic agent. It is a L-phenylalanine derivative, a member of benzamides and a carboxylic ester. It derives from a N-benzoyl-L-phenylalanine and a N-benzoyl-L-phenylalaninol.
439973	-1.1384794 9.859483 -2.0871527 2.176461 0.13460726 -11.843973 2.160179 6.46029 9.2666 -0.5780889 1.9252887 -7.1661577 -2.0989408 13.246512 0.72434175 -2.1719322 4.0787377 -0.08012195 -18.639565 8.553548 -7.351049 -9.033643 -7.6725917 -4.3583684 -7.4258547 -1.1548085 0.24882647 5.7159142 -0.815302 -4.6941066 -1.0173731 -0.78533626 6.3075385 7.457848 11.362559 4.461274 0.797027 4.118661 -0.7630724 -1.8100181 -1.6137711 2.7490373 -2.9214554 -4.6494155 -5.649224 1.4602141 3.0800714 2.4869707 0.94436836 4.058206 7.5545483 -2.6862447 2.97966 5.279865 5.500835 -4.976644 -1.4442348 -3.3953784 -6.374093 -2.281189 -0.38152683 -0.2874975 3.2572572 5.4688234 -4.97306 2.5606923 0.21507615 6.687832 1.4206657 -2.3651042 1.7943623 3.287462 -6.7635913 0.60193384 -0.36837465 -2.0488694 -8.164266 8.275977 3.7563124 5.553619 -2.8378305 -8.31555 1.3279535 3.1596036 -2.7833383 -1.0164952 7.7087145 3.2493773 4.969961 -5.9122195 -3.2305546 -0.8510511 2.4866583 1.2381195 -3.42653 1.8675585 5.5609136 -1.4938527 0.27091643 -0.98634094 1.9757195 0.97868025 -11.648172 -1.7696632 6.992043 -1.5051948 4.581693 0.55456054 0.15678935 5.342424 -5.479359 -2.8668003 -0.51156557 -2.163368 10.025046 -4.5172253 0.40305394 -1.5303643 7.314378 7.2992177 6.989844 0.112481564 -15.997546 -3.781786 5.856103 -8.536405 13.387244 5.1283574 -2.2566526 8.502809 5.2797313 1.8923346 -11.401939 8.80733 18.591858 1.461058 7.9573917 -0.8451756 10.373472 13.01284 0.50253016 -4.1925573 2.472374 7.710794 14.909417 -1.1924525 -3.456821 12.27419 -8.7200365 0.6478045 8.08394 3.5962696 -18.981483 -0.8747187 -1.2044874 1.10955 13.894139 4.919661 7.646692 -7.438166 -6.925089 1.9831111 -12.770199 -2.727883 4.101759 -8.468065 17.699305 4.226167 -6.8246703 -3.143815 1.9827589 3.3811867 7.781239 -6.202278 1.0365527 -1.6810043 8.81182 4.0518785 3.6446157 5.329123 -2.4164014 -1.7561369 -4.328211 -0.72493666 6.362215 -6.646454 0.701581 -1.6189768 1.9730192 -5.335488 9.054323 4.8895345 2.2103755 -1.4159873 -3.8056335 6.1943536 3.2827816 -3.6986613 -5.0240374 -1.2140996 -1.011148 -6.428723 6.3743215 6.982338 4.595441 5.5340385 1.1511159 -3.868969 4.664245 5.4864554 4.602235 3.5275457 -1.8280412 3.0837474 3.0343683 3.4708858 0.28009704 4.4242625 1.4097607 -3.0196745 -3.2326112 -9.114137 -3.334588 1.560039 -5.678356 -7.5617304 -2.5263863 -5.122786 2.129715 -5.053546 -0.9728389 3.3564613 0.380124 2.8541362 -4.3856897 -2.406248 7.0902843 -0.59593236 -1.3573875 -2.2101798 1.1892042 -7.5678034 -5.3091908 -1.6613984 6.021729 -1.1014373 3.108782 -2.497543 0.19006853 0.23534915 7.17682 2.4915168 -0.3534581 3.8377838 -0.33357087 5.313174 1.0336566 -11.514407 -2.593785 0.31008783 -3.0235264 -4.812895 -4.2857656 2.8101475 -3.2165205 -0.7905246 3.7933471 0.2547087 2.9833927 -1.576152 3.5647395 2.4406226 1.3712114 -0.7826374 9.161752 6.9174967 2.2773612 -4.778831 1.7394773 -0.64172345 -0.9575048 -5.920883 -4.9181848 1.386068 5.2728486 -7.2564893 -3.653961 -2.0074189 7.2347884 -0.5061851 0.10959564 -4.622348 11.684061 -4.358086 1.5566263 -5.2365775 -2.9342737 -0.17480552 4.024371 3.3827097	Urate D-ribonucleotide is a purine ribonucleoside 5'-monophosphate consisting of 5'-xanthylic acid having an oxo group at the 8-position. It derives from a 5'-xanthylic acid.
91828230	2.2927115 13.9905405 -4.9597425 -2.134947 -5.58168 -7.45235 -7.5641966 4.8520145 1.2344378 2.7461016 11.110994 -13.87908 -1.537612 17.113874 2.2773361 -1.0593382 7.561929 1.8422877 -17.514444 6.936631 -7.5354857 -8.658084 -6.83773 -5.904002 -6.977003 2.9046385 -0.0037827669 12.166446 -5.585487 -11.430852 0.7853595 -2.5426843 1.7325091 10.919621 8.517947 7.6712766 0.40526116 5.2085643 -5.8129067 -1.3850358 -3.8839629 1.60187 3.0418255 -9.256951 -5.7944217 1.782988 6.227682 -0.42835048 1.2778254 3.166336 9.528448 -4.15834 4.7664995 5.3408465 1.2856718 0.8111954 -0.094896734 -0.956539 -6.123404 -4.5429754 2.2364566 -5.2502737 2.2341447 11.167894 -4.6442776 -2.675895 3.0185988 6.26114 -1.5862571 0.8945062 1.6709255 3.7514362 -7.4921446 -2.5315528 -0.36309677 -2.5365112 -4.99973 10.916009 10.724006 11.084059 -0.23528492 -7.497039 3.1770582 8.73155 -0.4344274 -4.775978 6.3955956 0.5435007 14.054052 -7.6680636 -3.2744489 -4.554426 1.4994556 -0.7904409 -1.5078783 11.614748 2.7029138 2.055848 -3.6170523 1.6722327 1.926209 -7.764074 -10.43429 -2.1657317 4.161096 -2.2309887 -0.27093795 -2.05443 -1.0559713 7.908273 -5.4634066 -3.5934515 -6.442765 -4.8051014 11.067906 -4.3216066 -1.280038 -0.44073695 5.5408425 10.047833 4.6852827 1.7895577 -14.346537 -0.5426639 8.084059 -10.79101 14.964589 7.8950562 -1.1049956 9.240768 6.3768926 0.22064433 -13.5489025 4.3865047 16.629301 0.6498915 4.880641 2.0261683 13.38579 10.914766 -4.272048 -2.9366705 -1.7341045 6.413762 12.680605 -9.124041 -7.212223 11.795254 -6.186 0.3671424 5.6605163 -0.588664 -20.247562 0.5844084 -0.30238616 -0.32485598 9.754064 8.942585 7.4613886 -8.440058 -4.2746315 1.5951374 -14.501671 -4.4004617 2.3417194 -4.796534 15.561317 5.219743 -5.661912 -1.8503872 0.58427984 5.8301706 8.4663925 -4.699674 -1.9222301 -2.267496 8.427956 9.708359 -1.1337142 1.8744951 -1.0660604 -0.9021009 -7.850581 -2.1765037 6.174028 -3.6582673 -3.7579186 6.7840524 3.0163963 1.9748437 10.2563305 6.6085057 2.1590228 -5.0767198 -0.39549252 2.7874732 2.6033168 -4.1884265 -1.6017956 -1.2695415 1.5489911 -3.126037 5.088325 5.327335 3.7045393 5.517093 1.5031189 -6.347254 6.710513 4.562586 5.632184 5.6673813 2.3123634 3.749807 3.835485 1.466418 0.6412901 4.7786484 2.2717938 -1.0035875 2.8408315 -12.780751 -5.25893 -0.79203296 -11.43367 -6.765857 2.9466422 -4.662098 -0.82983816 -1.3734725 1.9186239 9.869109 1.6625822 -2.7149029 2.1412227 -4.0235453 4.060936 0.8219931 -1.2568171 -5.9515047 1.2188438 -7.5016284 -6.5849347 -0.90551996 2.6566305 -2.28954 1.4183873 2.907982 -3.3911362 1.0850855 9.545941 6.73777 4.644948 2.2391813 -2.994093 1.404733 4.1451797 -6.7978125 -1.6178147 -4.826527 0.7837353 -4.540766 -8.06195 3.4190109 -6.1181374 0.39966142 2.5548327 -1.8748208 3.9384706 -1.0073891 3.7810571 -1.6921881 -3.069717 4.4429355 12.886604 1.6966957 1.2889837 -0.82233477 -1.8998787 -3.6342092 -7.2797346 -4.9235635 -5.0137734 4.8810625 10.09706 -6.0223813 -4.7240925 3.170003 9.2156515 1.0385797 2.776936 -2.7503026 15.622488 -9.642072 -0.23761465 -9.974876 -1.6978034 1.9080646 2.2774732 4.9848294	Prenyl-FMNH2 is a flavin mononucleotide obtained by prenylation of the N-10 position of FMNH2 followed by cyclisation. An essential cofactor for the decarboxylase enzymes UbiD and Fdc1. It has a role as a cofactor and an Escherichia coli metabolite. It is an organic heterotetracyclic compound and a flavin mononucleotide. It derives from a FMNH2 and a D-ribitol 5-phosphate. It is a conjugate acid of a prenyl-FMNH2(2-).
2998	-1.1558175 2.9620366 0.69623876 -4.962558 2.4387403 -4.475051 -3.9243386 3.3555694 -4.315302 2.6144783 6.2928057 -7.111934 2.3839345 2.384034 2.3074334 -2.7979815 1.3234171 2.1783793 -8.773146 2.750115 -4.600298 -4.253871 0.83450437 -9.403137 -0.26465547 3.3061712 1.1922339 6.925332 -4.108543 -4.23567 0.90980995 -3.7928243 1.7428061 5.1450186 1.822189 5.162247 -1.01895 7.359419 -0.052885406 3.5663145 -2.2552226 -2.3748844 -0.08073404 -4.099501 -4.135082 -2.829703 2.8181586 -0.99576396 0.4471166 5.9857063 5.820589 1.3919303 4.3213305 4.3882174 1.4975402 -2.4041064 -0.51535225 -2.6859267 -1.434468 -2.2495825 -2.4750345 -4.8719616 0.23398128 6.172252 2.6320808 -1.0694463 0.29860845 -0.69816124 0.994705 1.7123249 0.36637512 -0.47198996 -3.13185 3.5906537 -2.1750655 -1.5555934 -3.2918558 5.4412975 3.5299 3.6384687 -2.8063128 -3.837624 -0.54866636 2.8125288 2.1921437 -1.2768486 0.24561593 -0.25733554 9.434859 -3.714186 0.08763276 1.0435686 2.5212188 0.98029 2.2599144 0.53638494 2.0343049 -0.17231973 -0.023195177 2.5552192 2.003377 -0.38736895 -5.1047053 -1.4992605 -1.2347319 3.2368524 0.77035576 -3.1597984 2.1457102 5.026779 -4.939692 0.21532492 -6.0426183 -1.1463135 3.6840782 -2.0060558 1.6951715 1.9239103 1.728608 5.8096685 6.155156 1.0170017 -4.792815 -0.95802987 5.2864866 -9.379753 5.709232 6.9118576 -0.67965984 4.569757 7.0751357 -1.7978688 -5.7633824 3.1580458 6.261593 1.1049598 0.21089703 -0.3615507 8.768924 2.9504514 -4.155727 -0.19575658 -0.81305885 4.3055487 8.82777 -10.584648 -2.6937492 4.684147 -6.5235195 2.658607 5.5242066 -1.7537373 -8.340994 2.96859 -4.1442924 2.7113717 6.1697116 4.51201 7.0022135 -4.622216 -7.506835 0.18428493 -4.029029 -4.5841107 7.965235 -2.0356786 7.356132 6.5467615 -4.5502977 0.88372874 1.8926862 4.162164 2.5400915 0.2736924 0.79054445 -1.7306241 7.898075 3.6574905 -8.7272415 -5.697138 4.4887195 -0.4219665 -5.074606 0.36024517 6.0601735 1.336725 -3.6645186 1.7441481 1.1523623 4.8346553 3.1575491 4.313012 -0.59875226 -0.9722438 -3.1854813 0.27012473 1.830903 2.3255992 2.2596757 -0.41206685 -2.2769785 -4.528312 2.9299116 3.6651301 -0.7724175 -3.1723237 -0.07744202 0.54865265 2.6218576 2.6591806 -3.099626 2.5044816 3.1918557 -4.34296 2.702772 0.39035633 -5.5549088 1.0473151 3.1536746 -2.6123068 0.8825091 -0.51129955 -5.620966 2.213625 -10.483838 0.87045926 1.9531472 0.24156724 -3.4474099 0.16306594 0.7366376 4.9768147 -3.535675 -4.4952455 -0.7234099 1.7243998 3.348669 0.46011364 -0.94409907 0.41389903 0.75572395 -2.3331292 0.67170215 -1.2421494 2.1147566 -0.46852705 2.8350248 -1.7827184 -3.1530676 4.2880898 3.6215584 2.4310927 1.72608 0.7005905 -2.2685592 -2.0863519 4.3223376 -5.3729753 -2.223093 -4.9874616 0.5225104 -5.7587075 -3.6389556 -0.0656358 -0.48098496 -0.24093506 -0.41844547 -1.0590011 4.2411995 0.7068505 -1.2258984 -2.8060393 1.9575768 5.4381657 5.1328983 0.8618011 0.016982004 1.1966158 4.1804304 -1.3450277 -6.655827 -3.2708871 -3.8424869 2.5542817 7.4375954 -0.2086852 3.5065353 -0.136456 5.86611 1.3080542 5.735665 1.0551704 6.080563 -0.8676242 2.3791885 -5.8359942 3.2743323 -0.50753224 2.9467375 4.969614	Nonivamide is a capsaicinoid that is the carboxamide resulting from the formal condensation of the amino group of 4-hydroxy-3-methoxybenzylamine with the carboxy group of nonanoic acid. It is the active ingredient in many pepper sprays. It has a role as a lachrymator. It is a capsaicinoid and a member of phenols.
86290130	0.7725044 2.4589086 0.8379826 -6.989296 0.4070352 -4.717275 -0.8909303 4.8163047 -3.712219 2.4350982 2.7339272 -7.8940024 0.0024073422 -1.8362793 -1.7740774 -3.4657261 -1.3808516 2.7654762 -7.52568 0.5111598 -4.9755325 -3.3699958 -1.334441 -10.477858 -2.091639 5.624389 0.8733786 6.933771 -4.5704155 -4.4052525 0.6001546 -3.9236813 -0.57705724 5.1585183 5.5256343 5.2532916 -4.624944 10.614059 -2.0464265 6.0111933 -1.9586927 -6.2944975 -0.5822865 -1.8998764 -8.504976 -0.2526687 -2.0762842 3.6212914 -0.73846054 6.5594544 4.8033166 2.5037482 4.1150155 4.806443 3.5459979 -5.1225915 1.5444316 -0.4844792 1.0114276 -2.8676414 -1.5085106 -9.037519 2.2732499 10.085447 2.9281502 0.85237557 0.5555642 -0.18836528 2.1356313 -1.4738228 -0.14545095 0.029336978 -3.755914 3.9162378 -2.188723 -0.95212483 -1.3105377 4.9722705 1.0410502 1.8186111 -5.7967906 -1.774723 -0.08734479 5.383482 2.4138887 -1.04068 2.9556518 3.082721 10.101703 -3.860556 1.216131 4.5817513 3.6607733 -0.51458263 0.9897151 0.1866914 0.30369198 0.3376609 2.2572823 5.5761414 3.90462 3.404835 -4.4643874 -1.5576315 -6.425587 3.7453213 -0.3006633 2.5423272 2.5598304 6.5207314 -3.5979662 3.6982386 -6.2035675 -1.5061655 1.0672745 -1.7366297 -0.59304374 3.5390954 3.8870351 8.24654 8.061632 3.8860087 -6.604053 -0.17464489 1.7451013 -10.056279 5.6251135 8.571115 0.09392419 3.2092848 8.883103 -4.9104996 -3.814339 3.051112 5.340451 -1.7136266 2.9091997 2.6323147 12.721679 -1.1585025 -6.3241997 1.2930455 0.7214118 4.623697 9.093519 -12.843098 -4.8656106 8.508584 -6.5256224 1.7593507 2.5254629 -0.9604417 -6.6698346 3.1705315 -3.1468155 2.3313637 5.734574 8.530739 11.519555 -0.24735549 -7.971589 1.4327514 -4.3183136 -6.2550845 4.542477 0.3092872 6.3411407 6.978032 -3.6038618 5.378779 2.9386342 6.6094356 -0.60962117 0.4992003 -2.6462939 -1.4891747 11.295361 5.313417 -10.460639 -10.832679 1.5389012 -0.06935561 -4.2933407 1.9679031 6.288276 4.026728 -1.6214907 1.0950252 4.161271 7.662556 3.5362458 10.055048 -2.6563823 -1.323278 -1.1388004 1.2664275 1.2161646 5.6188254 4.4262366 0.89475465 -5.7022476 -0.2663804 3.3290215 4.5648637 0.78167075 -6.7279043 1.0158312 0.120379865 0.8154049 1.0883311 -2.2116818 -0.3781573 2.5383453 -7.046245 0.58201134 -1.112545 -6.1130013 -0.9604198 7.697289 -2.8972898 -2.8439105 4.277419 -4.5968695 4.823601 -14.083721 1.2459476 -4.040065 2.1670082 -5.315199 6.3021593 0.24994329 1.370947 -5.097374 -3.4265833 1.0689138 0.19034143 8.531218 0.8829626 -3.7272377 0.59706855 -1.4195797 -2.1724322 2.2012062 -1.8293849 3.4103944 2.0829794 1.1334409 -2.425125 -3.6984239 4.5709276 5.37345 -0.66527814 -1.3166925 1.899017 0.8504699 -2.9648962 4.773709 -6.0907383 -5.063239 -2.5215833 0.43997106 -5.145266 0.040242784 -2.2113996 3.9299695 0.3877453 1.7379662 -4.961007 5.6596584 -3.2207704 -4.2423425 -2.5105717 1.4175034 2.2052476 2.1695046 8.384999 -3.1443515 -3.1820042 4.03326 -3.590891 -5.2910347 -0.25808126 -1.4156423 -2.2335763 6.9250956 1.4660188 0.05828155 0.15123196 5.864431 4.089402 7.3962045 1.0871022 5.321122 -1.1681316 1.3461925 -7.5485744 3.8746123 -0.7618601 4.7693963 4.7428203	Omega-hydroxy-15-methylpalmitic acid is a hydroxy fatty acid obtained by hydroxylation of one of the two terminal methyl groups of isoheptadecanoic acid. It is a branched-chain saturated fatty acid, a hydroxy fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an isoheptadecanoic acid. It is a conjugate acid of an omega-hydroxy-15-methylpalmitate.
5002	2.7538772 11.3210535 -2.4902985 -4.7122207 2.2918282 -3.9998362 -12.821223 3.0174005 -7.7927213 4.547866 6.1373158 -6.447101 -1.9233841 10.194195 2.1879926 -2.3749032 4.701626 4.2915883 -6.4333353 5.33332 -5.251539 2.5375915 -5.4781156 -9.85257 -0.8098377 0.18003431 -1.5094424 10.065804 -4.519316 -5.2404976 -1.216579 0.390775 0.7352965 5.065516 2.1493833 2.3374639 3.0297122 6.3461018 -4.0875754 -3.0340526 -6.0196896 -2.5999475 6.217726 -1.5640883 -4.228515 -0.63219273 7.855343 -6.5390277 -0.61486006 -0.4456483 6.163201 -0.8498781 3.942599 -1.4311624 -6.3325357 -0.51709807 -3.326539 -4.7741942 -6.184198 -2.1606376 1.7587525 -1.5871353 -1.8953212 6.2657566 -0.023941655 1.3181602 -3.450566 -2.2690365 -1.9674804 2.918942 -0.3086283 2.6841104 -1.7047198 -0.7273164 -1.3349955 -1.6255054 -1.062526 11.746945 8.348285 7.7043924 1.1337751 -5.9451065 2.4711425 2.783112 -0.9352784 -3.3018143 3.5378118 -0.24318086 13.802113 -4.946554 -2.5442047 -6.472264 -1.3107216 -0.72073793 -3.6303525 4.370411 -5.4411917 -1.2992997 -5.85115 3.63059 -1.6941925 -5.988324 -6.229225 -3.1984081 1.9181983 3.3127062 1.600177 -4.4747515 0.33880642 6.5160937 -3.4282286 -3.7283201 -7.311794 -3.7829626 10.518384 -5.0934277 0.53348655 1.8816098 0.65184355 8.661075 2.8615282 -1.9987211 -8.308914 2.1566768 9.210445 -11.467317 10.152472 7.425967 2.8082118 4.335915 6.6317205 -4.2108026 -11.926481 6.3349257 8.641453 4.0928283 -0.99870753 -3.8631473 2.4647768 4.398811 -5.2293234 2.2137916 4.0125427 4.5150895 11.054798 -5.0852556 -5.3739624 8.150832 -7.400685 4.0032315 10.557708 -5.510126 -7.756676 0.2343925 -5.074209 -0.07934004 3.281672 3.1302936 5.8569145 -7.125621 -2.1281452 -2.5707366 -12.138236 -3.3125353 3.3248556 -4.631594 13.332597 5.3214903 -2.1114259 -0.71299434 -0.6536079 -2.1752176 7.492631 -3.5025234 4.335763 -3.634512 5.3031607 1.8765943 -9.331649 0.16800436 7.805477 0.018512815 -6.1216717 -2.846332 5.2750044 0.09344625 -5.116864 5.950325 -2.8645709 1.0713265 11.8999605 -0.9303937 0.5829563 -1.472968 -6.796977 -1.4729865 1.2583818 -0.9012517 0.3472489 1.7017485 4.2919106 -9.039448 1.74643 2.2267919 4.432078 2.9245431 1.3791909 -5.2136993 3.1176348 4.5222163 0.38473725 5.614268 3.7627273 1.6801139 7.070734 0.5486784 -0.96820265 0.093139365 -2.9846005 -1.5484214 7.2983165 -10.86581 -6.237123 -6.567123 -11.3784685 -2.9033961 4.7753515 -5.2925572 2.4009573 -3.0292296 1.686242 5.8842864 4.126864 -2.4292994 -0.26873338 1.2611815 -1.2581679 2.110575 0.26015985 -1.0944214 2.6254997 -9.446756 -7.0163317 -0.80324787 -2.7746558 -2.8730116 4.5169005 1.4923027 -6.1267548 4.273576 7.533704 8.277263 8.634971 -2.5802498 -4.4777727 -0.07686705 5.6650624 -6.726736 -1.5585918 -10.980297 -1.1003371 -3.4557528 -7.1343975 3.73985 -3.8930979 -3.180978 -3.772759 -0.14758447 2.2051747 5.471324 -1.0100961 -0.6343652 1.6214598 7.8431807 13.844003 -3.7003706 -0.32831255 0.80275947 -5.3237777 -3.369161 -9.148883 -7.0896306 -6.7196727 3.957334 5.2523913 -3.129616 4.6219954 -1.3999909 4.366703 -0.8952688 0.051907644 1.1360636 9.712791 -3.7718325 5.3848805 -6.950614 1.9192218 2.2790468 0.5745027 4.1623693	Quetiapine is a dibenzothiazepine, a N-alkylpiperazine and a N-arylpiperazine. It has a role as a serotonergic antagonist, a dopaminergic antagonist, a histamine antagonist, an adrenergic antagonist and a second generation antipsychotic.
25164091	7.735089 24.830976 4.94474 -9.396913 6.1389728 -26.638927 -6.3941364 15.215983 -0.91602844 17.485209 22.397533 -17.2798 1.8513823 9.924986 7.0976562 -10.041102 10.591589 3.8164642 -39.503 15.343775 -19.206156 -17.44368 -17.876898 -21.219435 -19.270185 10.8480215 5.0017486 24.261261 -9.762878 -16.97042 0.38296384 -3.487683 1.2823046 18.14693 27.391857 11.953579 3.2877786 24.795687 0.16884664 6.419816 -10.881408 -5.4732084 -6.485783 -8.812586 -24.386461 1.5247654 6.86019 1.6862772 -4.0135283 12.905225 25.10544 3.3011692 16.722786 14.769033 19.775864 -9.138444 1.1733768 -0.09492625 -7.7755895 -15.876045 4.5183997 -18.232084 10.395197 24.420086 -2.28543 -0.61204875 6.542613 1.6195974 8.365176 -2.556245 3.020688 5.7468467 -22.602047 10.479462 -0.76105046 5.128315 -18.979202 14.73677 8.182846 7.253703 -10.477592 -8.203604 1.0450083 16.0253 3.3485422 -2.4742615 11.476245 5.6569037 22.99767 -16.390984 -2.6136663 0.75935626 13.449803 1.4964439 -7.4009933 -1.5994443 13.741238 -1.576548 7.72111 6.5022287 12.915439 9.9337845 -15.140443 -1.8193824 -6.382546 1.9126103 1.6687264 0.92563105 10.771756 26.569416 -20.47193 -2.42883 -18.974346 -6.065989 12.763282 -1.3049806 -7.992756 6.9192996 17.146708 19.192488 26.030895 -0.6391818 -22.961874 0.49556592 17.527773 -33.699604 33.913776 23.315838 -6.937678 27.581482 19.452402 -4.8501687 -20.144287 20.670803 31.826908 -2.7047226 10.885662 0.7037995 33.77813 18.86234 -3.715393 -5.1336327 6.9719105 19.211107 32.56697 -32.15503 -9.768957 32.522343 -29.478088 3.149321 15.739563 -1.3267261 -29.895596 5.9966984 -10.092659 7.139468 19.599949 26.467201 33.21864 -14.110625 -20.57381 4.872215 -23.643154 -12.766252 15.138666 -9.339233 30.76829 18.799267 -17.3494 1.6026555 7.0979714 16.140038 11.761241 -4.00768 1.338882 -4.897077 31.903122 10.661504 -7.3544626 -7.215666 1.5464379 -0.43830678 -8.968752 -1.9873695 20.602509 3.3783472 -4.230947 -5.631113 5.72959 3.1765008 16.125044 18.333107 3.6400487 -6.0597615 -2.8940237 11.448026 6.2862935 -0.37100184 1.6196948 0.1677932 -8.045167 -9.152334 13.867328 15.349954 5.373007 -1.0421085 2.7353475 -7.1195474 13.248727 10.79166 1.5609311 6.6395526 5.922955 -3.312735 3.6965146 9.752594 -5.2923884 3.9911544 16.600302 -4.5567546 -6.3783903 -2.3464754 -12.066076 10.53332 -27.362944 -6.5690556 -11.479237 0.23802504 -1.9238693 2.0241237 2.856624 13.07904 -7.9054756 -8.938206 0.80204284 2.5610719 24.569271 -5.46552 -8.669799 -8.760773 3.7754877 -1.2552817 0.08643851 -6.6814404 11.3160305 1.4886202 0.31964505 -9.101837 -6.436937 7.5338182 19.813744 8.714531 4.205828 2.1449533 0.7576423 4.386909 10.601061 -22.305536 -12.155075 -7.0214005 -0.43665993 -12.375224 -7.67443 -5.3839064 8.107208 -3.088005 12.902467 -0.72254336 14.62019 -8.111963 -4.2630706 3.9913568 12.338367 -1.1000146 19.528261 15.12531 -4.4832506 -11.94986 6.091822 -1.496494 -3.0617545 -2.1307247 -10.14008 2.0525472 17.141119 -4.173349 0.84587824 -9.563805 13.746591 0.31343123 16.72845 -3.206758 17.913658 -6.0381 5.7730308 -17.72342 0.17045829 8.967628 7.082962 8.39481	Alpha-linolenoyl-CoA is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of alpha-linolenic acid. It has a role as a human metabolite and a mouse metabolite. It is an alpha-linolenoyl bioconjugate and an octadecatrienoyl-CoA. It derives from an alpha-linolenic acid. It is a conjugate acid of an alpha-linolenoyl-CoA(4-).
283	0.29859716 1.030483 0.050163586 -0.21801081 -1.1110247 -0.8543733 -0.36068392 0.83978546 -0.882556 1.2607619 1.8659956 -0.7033207 0.4858637 0.54489684 0.047968373 -1.0263729 0.7060463 0.2563713 -1.3304735 0.30143285 -0.6748933 -0.6538207 -0.6766402 -0.316506 -1.1469756 -0.20106694 0.43947095 1.0934781 -0.4853501 -0.73165965 -0.7461146 -0.5533701 0.11969611 0.57110053 1.4361389 1.4863904 0.38418248 0.2501812 0.17516054 1.1031259 -0.1922461 -0.89666176 -0.0559347 -0.086273864 -0.11117791 1.336848 0.87304103 -0.85476553 -0.9840766 -0.67322534 1.3285444 -0.15951693 0.75569314 0.55295336 0.18407105 0.39265075 -0.8010603 -0.4726454 -0.26172638 0.13454597 0.40358922 0.06596269 -0.26774406 0.05319918 -0.48369303 0.8150623 0.73791474 0.73403037 0.5831791 -1.4384627 0.8917439 0.26920077 -0.64918077 -0.23050874 -0.506567 -0.39550063 -0.7662017 0.23916349 0.6568694 0.8299658 -0.684104 -1.1163973 -0.2531582 0.21681228 -0.04004372 -0.59038925 -0.69010687 0.3427823 0.09795174 0.07731142 -0.32262933 0.68575364 0.11660831 0.28303832 -0.7839043 0.08672035 0.47407302 -0.53366256 -0.23214492 -0.27757546 0.7903409 -0.42756385 -0.55539286 -0.47156888 -0.8394192 -0.12729228 -0.28101057 -0.19843611 0.9142053 -0.10575769 -0.9910275 -0.28379753 -0.7064385 -0.2604018 0.07489562 0.35549474 -0.20213385 0.010577135 0.17744327 0.49894583 1.1355901 -0.3501268 0.00940524 -0.43776736 0.15389451 -1.1333196 1.1129637 0.42554393 -0.20791659 -0.31436226 0.353397 -0.24286199 -0.6442164 -0.0047566444 -0.048216097 0.06912422 0.75751203 -0.7313795 1.0363303 0.38745442 0.42476064 0.094956584 -0.07880926 0.85616 0.67953426 -0.8541888 -0.34721816 1.1238997 0.23890266 -0.6375216 0.080881484 -0.092313044 -1.0341485 -0.57924753 0.6473374 -0.0039553232 0.2030845 -0.18625703 0.42374521 0.23796946 -0.78172696 1.32549 0.23135117 -0.16286778 0.7783967 -0.64166427 0.29016888 0.76437354 -0.6878198 -0.22535945 0.100510344 0.9157507 0.11239139 -0.22678398 -0.120949045 -0.079529114 0.7794008 0.18724868 0.74963874 -0.5258208 0.3108995 -0.2603062 -0.7939407 -0.45176253 -0.16952069 -0.46803802 -1.0623126 0.034219977 0.35277325 -0.11341678 0.84023863 1.2194436 0.5634284 0.038910553 -0.73121434 0.47791237 0.91112757 -0.38851994 0.17649281 0.2233399 -0.9078318 -0.20422184 0.5525596 0.8676168 0.11307515 0.31559145 0.3836879 0.21134895 1.2104058 0.31494433 -0.45305645 0.654713 0.60815775 -0.35952756 0.5348838 -1.5107781 0.40861076 -0.6420138 0.29973537 -0.055380292 -0.099926524 0.6700695 -0.6912371 0.52316916 -0.37256148 0.110762775 0.27336955 -0.4712117 -0.47106302 -0.06379664 -0.16066372 0.53434813 0.18183509 0.0010297336 0.5398705 -0.44324824 -0.11744107 -1.0521381 -0.1257812 -0.485784 -0.14497776 -0.45389932 -0.15263876 -0.25824243 0.25776222 0.21200761 -0.32618114 0.9421142 -0.5667336 0.79096526 0.28251687 0.27369452 0.4602367 0.4565069 -0.041929558 -0.6742411 0.7078182 -0.5293756 0.57136714 -0.21521151 0.44434696 -0.6189818 -0.2103939 -0.7588478 -0.63880897 0.33622062 0.9648429 0.42938733 0.91323966 0.38093337 -0.049733 0.041954122 0.65021956 0.6557232 0.0062279096 0.258247 1.1855267 0.3729588 -0.09141211 -0.17048451 -1.302351 0.19663751 -1.2507082 0.32303277 0.77998704 -0.25386974 0.046034522 -0.002971843 0.40041283 0.9588612 1.0720166 -0.029051788 0.124262616 -0.18649213 -0.22075018 0.26183665 -0.62094676 0.46055096 0.77870125 -0.13975117	Formate is a monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a formic acid.
46926335	0.88833034 5.8661594 1.1150025 0.14465448 -0.5663379 -8.993147 0.48456037 2.7933006 5.3180428 2.8751001 2.0311131 -3.5311666 -3.1781862 4.216112 0.9744036 -2.3054335 2.2981894 -1.4479859 -10.753516 4.460541 -4.3232694 -7.814771 -5.522792 -2.031938 -5.9135947 1.6799393 0.84876543 3.8394282 -0.5458837 -3.3843782 -0.19734374 -1.8682151 2.2361813 4.230357 7.7316775 1.4521769 -0.19089355 3.8664587 -0.4949167 0.2199989 -5.8520656 2.1854522 -0.6937207 -1.5548388 -2.6957576 0.5373179 2.3941364 0.70344794 -1.5037103 4.939722 6.3312507 -1.6248758 5.2359204 1.7656645 6.3651147 -0.7506034 -2.1087136 0.9381179 -3.2855637 -1.3086832 3.047619 -3.462791 -0.01745525 3.001709 -1.0876126 0.6224252 3.1410596 2.9412143 1.3467222 -3.2999866 0.13381414 2.1510289 -4.559511 1.6240085 0.98423666 -1.8337961 -7.0719056 5.472497 0.47866938 1.2075752 -1.68448 -4.661417 -1.0974504 -0.7518015 0.30834886 -0.90691066 5.702488 1.6187936 4.593834 -1.7387052 -0.86082685 -0.23306149 0.5364878 0.07604611 -2.8213143 0.117190346 6.7590017 1.3184702 1.2146794 -1.7059095 4.1256185 0.4407863 -6.651902 -0.7375779 1.6678479 -0.122432835 0.7082187 -0.48847932 2.4865375 2.597358 -4.795435 0.30340314 0.77926683 -0.9603213 7.859269 -1.8083673 -1.546411 -1.0614907 5.175891 2.9987986 6.009635 -0.695459 -9.051632 -1.8606968 2.8815603 -7.9567366 7.894082 4.8803225 -3.2516665 5.0927625 1.8437815 2.2105024 -5.3162575 5.1188183 10.363586 2.478297 6.0486236 -0.9961699 6.3994293 5.8003354 -0.78302556 -0.049652338 -0.24706599 2.7110412 9.333943 -3.5493264 -1.8290273 7.8047442 -5.0791254 0.468409 5.5835896 1.3245376 -8.092747 -0.20311546 0.18595433 2.370496 8.473992 4.218684 6.4789314 -2.4285715 -6.2737536 2.12401 -4.9656405 -1.1804427 2.5074883 -3.002662 11.480826 2.8966992 -6.860329 -1.6359694 3.8863702 5.7877674 4.961901 -1.8931437 -1.8840544 -1.189173 5.6054034 4.6667466 3.0483224 1.0930897 -3.989849 0.9936466 -5.053794 -1.5413702 -0.014605217 -2.2223551 2.7237558 -2.295413 2.0131965 -0.957898 2.024714 4.3208327 1.7181687 2.4749606 -1.7643688 2.6885557 2.2112136 -0.3968203 -2.1125367 0.65462583 -3.4177234 -3.0011919 3.3111374 6.8711486 2.4816725 1.8471313 -0.40435416 -0.08979246 2.8092427 4.850492 1.5500219 -0.87032014 -2.3091707 -1.5105125 -2.9108243 2.1922925 -0.51190907 1.4004338 4.260606 -1.708046 -1.6714884 -3.7159665 -1.9679725 4.0816636 -1.7248447 -5.8714824 -2.575051 -0.2323744 0.8598087 -0.7957498 0.5445841 2.5741541 1.9185232 1.6074182 -1.3495945 -1.0420282 5.6046414 -1.7622248 -2.7074964 -2.3589818 -1.4517546 -2.4413254 -2.292305 -1.3242246 5.5687556 0.35564798 0.026511788 -1.0404398 -0.096248895 -1.9036498 2.9735763 1.7944043 -1.819246 2.3703918 1.4438959 4.0286984 0.4884323 -6.5541325 -2.5408196 0.9044507 -2.1871302 -1.7361474 0.98335904 -0.40277922 0.84664917 -1.7511638 2.0981472 0.4716401 2.6935194 -0.086754054 1.3621016 1.2023405 2.51329 -1.2209915 6.9003186 5.693075 1.0543153 -4.657882 2.2227447 2.8081105 0.29414463 -3.4907231 -2.2661672 0.9828337 4.39385 -5.142065 -1.8707551 -2.8034415 4.3669143 1.2842807 2.2508936 -2.3209279 6.717167 -1.2090527 1.7489505 -5.52568 -1.1742471 -0.64659727 2.837857 3.8986309	6-O-phosphonato-D-glucono-1,5-lactone(2-) is dianion of 6-O-phosphono-D-glucono-1,5-lactone arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 6-O-phosphono-D-glucono-1,5-lactone.
5318597	-3.1086078 4.147354 0.06484684 -2.4770293 -0.14722326 -14.848441 -2.9816155 2.5333824 6.3671093 2.2282317 6.0889072 -10.430699 -4.060859 14.715198 9.395423 -0.13094847 9.459084 -3.0116463 -21.254217 8.32493 -5.783062 -12.309049 -2.8414931 -6.9385858 -0.65220296 0.72101367 0.9391495 9.658324 -1.5416327 -3.052231 0.2954923 -1.6644592 6.6354694 7.3764987 7.987302 2.5130193 -1.3239348 5.5120516 2.340207 -3.0051143 -5.660972 0.95682317 -2.4789138 -6.8892794 2.2089453 -0.5261433 7.2825212 -0.55941737 3.120634 16.675957 7.106917 -1.2394172 6.3774514 4.1669664 3.6277606 3.1834466 -9.45335 -0.4074175 -3.3892457 -2.9741569 -1.3928491 -5.751856 -1.0608873 3.0846312 -2.7839437 -2.6735191 3.4448225 5.6375074 -2.2031922 1.2344157 4.537253 -1.2343144 -3.2326434 1.8917046 -2.1839144 -8.150279 -11.228743 15.471788 7.825399 7.1067295 -1.2461275 -7.6463375 -2.255047 0.45831397 3.0031106 -1.1531452 2.749689 -1.4262869 11.807001 -5.4158964 -0.5461224 -6.3413224 -1.3034953 0.17639995 2.044464 -0.06421082 5.0563445 2.8412807 -4.8382363 -0.99698335 3.930863 -8.001913 -12.983164 -0.93101907 9.700396 2.7755866 0.1324649 -0.9271151 3.8966298 -3.267773 -7.823158 2.164113 0.9339499 -0.41370982 13.189507 -8.928653 -2.0880623 -1.4708073 7.346574 11.146204 8.8928795 1.8535225 -11.162364 -4.4318066 8.754186 -12.577864 9.747356 7.788656 -11.103546 5.5051365 1.470849 3.3075233 -11.446253 4.5461426 19.78285 7.8707924 0.48969656 -5.4196053 9.438272 13.54148 -6.667313 -2.8545592 0.15518218 7.4288974 17.638618 -7.498187 -4.3526855 6.1751647 -11.205112 0.60461503 11.388171 -0.8929791 -18.210312 4.436546 -4.6368785 5.394535 13.871112 4.9233847 5.214493 -9.375158 -8.999864 1.7512916 -3.2343795 -5.2140656 10.899965 -4.3362103 21.392714 6.487063 -5.137198 -5.2621393 1.7157085 7.4746647 9.476676 -4.105542 -0.07352005 0.860235 7.421294 4.7590804 -3.5785372 5.1702056 -0.88895226 -2.6858995 -13.161537 -3.7453368 3.3878698 -4.7217646 -2.395593 -0.067238614 1.2259943 1.3130697 7.1557293 1.9221411 1.0240989 4.2680264 -7.66039 3.3174787 4.2380104 -2.3485756 -2.3928945 -1.9274133 2.731203 -7.9426537 4.3726673 7.6726837 -0.63087046 -1.7501512 -2.376068 -2.5364807 4.4688606 4.4263988 -1.0882652 5.3080263 -3.6903403 -2.2996426 0.954465 3.5019178 -1.4175639 5.501651 0.0025749356 -6.827444 0.70302224 -8.527994 -4.037271 2.0020385 -6.326629 -7.2153435 3.0575092 -2.482084 4.004118 -5.0492682 6.1258698 8.297187 4.2969036 0.62179244 -6.3056364 -0.85507476 2.4755838 1.7798611 -5.1527333 -5.8385096 -0.23590179 -8.343796 -7.00497 -0.2322684 6.9965434 0.50012547 2.4521053 -2.7598825 -2.7635908 0.56387734 3.5281513 7.456193 0.35217053 4.091434 -0.4311303 2.5108895 2.346588 -12.879678 -0.9583481 -4.3353405 -2.3952389 -7.6927557 -3.181387 5.117358 -7.1772594 -0.46726537 2.967247 1.8812308 4.5170283 5.3462586 5.191697 -3.1630044 -0.83727616 11.018822 14.057271 4.9526243 4.7118754 2.6253855 5.1516447 0.60840726 -8.67975 -6.897804 -4.0469875 4.6002364 9.544141 -9.499355 -0.56898534 -1.9065675 12.176389 4.588545 1.0224426 -1.7589374 13.431243 -1.7243118 3.5436978 -9.563502 3.294497 -4.8032403 6.144206 4.1877046	Isomangiferin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7 and a 1,5-anhydro-D-glucitol moiety at position 1. It has a role as an anti-HSV-1 agent and a plant metabolite. It is a member of xanthones, a C-glycosyl compound and a polyphenol.
86289150	6.494903 18.348003 6.5186152 -12.386815 0.5931214 -20.239042 -6.9522758 7.556311 -5.741676 11.511536 16.77958 -14.299931 1.4194349 2.224896 1.4653978 -7.395438 7.0538816 9.083625 -30.490555 6.2563753 -9.605855 -11.347505 -2.7104974 -21.859169 -13.154873 12.864622 2.8401177 21.972609 -9.774297 -13.895355 1.1241152 -10.073235 -3.9182851 13.9747505 28.24687 11.463248 -5.844603 25.800062 -1.3406153 11.573682 -7.3350596 -15.028376 -4.8870673 -7.3557167 -20.434465 3.8158114 -1.9596593 8.420008 -5.201674 17.919346 20.56078 7.625845 17.483149 10.0025015 15.985163 -13.236837 -1.937472 2.9139972 -3.3641026 -8.500274 1.7714003 -22.821573 1.2610105 26.217995 5.3508096 2.7921722 3.88872 -0.5171678 9.889312 -13.381842 3.7182631 0.47324905 -15.024511 10.245247 -3.2270677 1.7982845 -13.616101 19.175926 6.2265697 5.592956 -13.552282 -5.5467443 -0.21967259 16.32406 4.655858 -0.8905398 9.103186 6.3092484 25.66837 -16.02966 4.4648037 7.243742 13.534312 -2.762398 -3.3683531 -3.1260073 9.6362 0.9807815 10.273371 8.3726 14.3875065 6.896301 -16.4516 -2.548502 -12.620669 9.575526 2.024516 1.0268942 9.003119 17.987679 -13.169634 7.4714627 -16.631767 -5.70286 7.1139073 -0.54522556 -11.152964 11.563787 17.705189 19.238 29.099766 3.6930678 -10.258048 -1.8675758 14.399681 -40.9317 23.553493 28.511572 -8.118029 22.297342 20.434946 -10.786297 -13.398539 13.47283 26.27234 -4.1723785 10.825111 1.4078177 30.499414 11.347317 -12.216295 1.0373328 3.1121583 9.02828 29.292107 -31.810867 -10.446428 27.395235 -22.341806 1.518281 8.183826 1.4967222 -21.88401 5.1265254 -6.6385174 8.459452 16.323877 23.475864 37.017994 -7.645667 -28.81763 9.148114 -12.130419 -12.291544 17.918425 -0.9553421 21.919046 21.039036 -15.913071 12.554858 11.724386 21.698637 1.1420947 3.4385657 -4.04154 1.3379778 29.705898 12.622796 -17.698486 -16.750011 -3.3679862 4.800107 -13.3220825 1.2765751 13.221245 4.6075196 -1.7849196 -3.665578 9.857233 13.033312 6.242673 27.945526 0.8108655 -0.44355333 1.5028983 8.201873 8.992148 11.638977 8.114809 4.7577653 -9.075051 -0.3045414 9.196818 10.049305 8.416027 -9.317618 0.85164344 -2.0547504 4.909941 5.757287 -7.694329 0.4773765 7.0301824 -17.717402 -0.34069443 -1.0421779 -6.75058 -6.4279222 20.920963 -9.512376 -8.521422 12.78121 -11.669661 13.195255 -33.8744 0.8140112 -15.984348 -0.14318898 -7.8333354 11.502642 7.407163 6.4034796 -5.841282 -9.5063095 2.7840364 1.4865859 28.360497 -4.061734 -16.305096 -7.1618114 -4.942194 -4.0230484 4.2059197 -6.1936083 8.620508 7.9509907 0.22731093 -4.48194 -7.030507 17.459839 14.749026 0.493796 -4.8452697 5.249908 9.861468 -2.0606728 13.992408 -18.521029 -15.9980345 -5.5420785 3.2619126 -11.728193 -1.61314 -8.351503 11.882246 -0.11867204 8.140472 -7.616996 18.433836 -7.47446 -9.562363 -3.9716976 3.100951 3.1280854 8.146293 31.67601 -5.875231 -10.243507 17.87227 -4.8217354 -7.5941935 1.0142285 -8.287008 -2.0722022 20.228277 7.5674653 1.6592009 -12.166456 15.760315 13.018255 14.518833 1.5594668 19.34858 -3.204551 10.589612 -14.529082 5.7254977 -0.5002963 8.637815 9.201906	1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a phosphatidylinositol 36:4(1-) obtained by deprotonation of the phosphate OH group of 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3. It is a conjugate base of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol.
16069589	-0.7313422 3.5668256 -2.2679524 1.0313281 -1.8926708 -2.201972 -5.273859 0.5647791 -0.97912824 5.77062 5.319195 -4.711924 2.0915623 9.467256 4.435091 -0.2045744 9.726865 0.17939597 -9.313365 4.2179847 -2.429717 -3.3668072 -3.1402204 -2.4095352 -3.8252456 -0.64121276 -1.2653672 10.076151 -2.8921807 -4.8582816 -1.1544352 -0.34054723 0.33557323 3.7469313 5.971407 -0.07468161 0.18879619 5.6219344 -2.524828 -0.48600295 -2.1009963 1.1520631 5.767589 -3.3139405 -0.880051 -4.339396 3.3771267 -2.6600928 -0.575737 2.2321408 5.2551174 -4.468765 5.6028595 1.4543201 -0.083690286 3.6395957 -4.0355835 1.4052501 -3.711324 -0.7040599 1.58992 -0.75109464 -3.8264253 7.9093585 -2.118695 -0.9403641 -0.83227944 3.067183 1.1518191 -1.9044267 -2.911568 3.416348 -5.024911 -0.47301868 1.9506924 -2.2780442 -4.428387 5.790268 6.1408 8.089409 1.3365132 0.5938288 -0.38789827 6.583144 -1.9754785 -3.60094 2.4695764 -4.7901683 5.9299235 -2.3326623 0.65219754 -0.6518129 -2.1551836 0.99567455 -0.6276112 2.237204 -0.7243959 0.965438 -6.1015706 -2.3254004 0.5341878 -7.009409 -6.517923 0.76354146 5.27923 3.583537 -0.18944526 -7.8616323 -1.7048408 5.336533 -3.2188325 0.017036512 0.03838255 -3.3625507 6.077973 -5.4989533 1.9607993 -2.2022693 3.6564777 7.3726654 2.010713 0.88527155 -3.0873702 -0.9507042 7.898806 -8.854501 5.9556003 1.2126836 -0.8272385 5.5660696 3.0759387 -3.2455022 -7.521106 0.4282907 7.15148 3.0335562 0.7041544 -2.5961318 4.4064565 8.4840555 -6.221 -0.55254066 2.2985005 4.212781 5.924504 -4.350688 -4.128762 2.2258408 -7.591397 2.281433 0.16882646 -2.2842715 -11.806071 2.0790663 2.9159448 -1.8139924 2.5396993 2.6085556 3.967282 -5.9248843 -1.2980675 4.429165 -2.2522414 -3.159134 -2.923846 -1.3658769 6.919738 3.5363216 -3.3760316 -3.8904417 -3.5142808 2.4005067 1.7717574 -2.2897074 1.0277845 -3.616361 -0.1784839 2.437866 -1.2472022 1.1211771 3.1776185 1.530241 -4.5983047 -3.805196 7.055223 -3.2590337 -11.223036 2.1543567 1.964198 1.3208498 10.4813385 2.9537268 -0.2565233 -3.2779424 -0.8341777 1.5158235 7.4010167 -2.4954307 2.325697 1.6310947 4.248324 -5.7311783 5.0880747 3.6662412 0.7784763 1.864173 2.6149664 -2.4134147 5.3578453 4.676199 -2.6592262 7.609923 -1.1315308 -5.9536886 6.2613096 0.8914409 0.086931035 0.3341781 -0.41360745 -0.45940757 4.0228047 -6.9833384 -2.780742 -1.8787078 -6.03194 -3.2905767 0.38050193 -3.3817735 3.252651 2.0659256 0.4133094 5.1730037 5.0475717 -3.438762 0.12664844 1.2522997 1.3322501 -0.44406602 -1.7859842 -5.9038167 0.16658907 -4.2409344 -3.6175942 -0.45643845 -4.7863736 -2.7487752 1.1176519 3.8575888 -3.0426004 0.28297687 1.7451829 5.2851515 -0.11691287 1.5933746 -1.7871215 4.074398 6.0057077 -8.257782 1.9474112 -2.4437032 -3.4923124 -0.16171134 -7.2934294 -2.461445 -9.067541 -2.3422797 2.0948155 0.40734982 3.6070352 0.6182936 0.73136425 -3.4228163 -1.6415784 11.93187 7.1735754 -5.2319946 3.4824042 7.9310913 -1.0806978 -6.843948 -11.335733 -7.4302635 -6.652159 4.37789 1.2266736 -6.2908487 -4.990722 0.14510779 8.663508 1.976473 3.5379417 0.60880166 11.013842 1.4387137 -0.46866494 -4.0273876 1.8770062 -0.30333912 3.1023724 4.61562	Hapalindole U is a hapalindole that is hapalindole H in which the octahydronaphthalene ring junction carbons both have S configuration instead of R. It is an isocyanide, an organic heterotetracyclic compound and a hapalindole.
50909869	4.019279 7.9113483 -1.7200575 -0.5990735 -4.891194 -14.211305 -8.029067 -1.0915146 10.652555 8.474308 2.8287566 -1.7238672 -9.953369 16.000507 3.2027104 1.0623039 14.2384405 -3.4694088 -26.056952 9.34753 -5.7301054 -20.534405 -17.21605 0.37583083 -14.989134 5.3177443 -1.8309301 13.201389 2.613388 -8.350982 6.230915 -4.141882 3.2668033 10.628537 24.621853 -5.4480834 -3.6372952 10.355198 -5.7592616 -6.5031605 -12.524135 8.024886 8.405698 -1.2257279 -3.6183686 -8.765062 1.3392173 1.4614298 -1.3059399 15.876245 7.684705 -11.4181 12.43027 -2.159651 12.003197 6.56831 -6.340768 11.558117 -5.8418684 0.95426095 10.796321 -8.206941 -3.4232724 20.971905 -6.5788627 -5.343308 5.907235 11.15752 3.497753 -12.749211 -6.1992936 5.5161967 -10.394998 3.5391457 8.1011 -3.5108747 -10.819176 12.783681 1.0575297 5.6885233 -13.475864 -1.6021464 1.7117614 7.9826717 1.1762496 -7.747958 10.248974 -7.2131677 13.249651 -5.771736 1.0325519 1.1171868 -3.0176623 1.1151435 -8.177067 1.7162571 2.832901 1.4132323 -0.2479595 -9.16651 9.349947 -7.978918 -13.468535 -1.5542041 15.834768 10.35448 -3.1435032 -6.369681 -5.2147117 7.118209 -5.6300077 4.7539444 9.485838 -3.0696676 19.577593 -12.964948 -4.479472 2.9663095 16.594913 7.5873284 5.0304594 5.395634 -10.143051 -2.880476 13.036837 -24.457968 20.185188 6.2496715 -13.37936 11.21692 -1.8411611 7.0518017 -17.248198 15.260428 25.511719 2.7151732 7.972437 2.870747 11.751192 15.383525 -1.6480371 -1.6933769 1.857391 4.850099 7.763176 -3.0408115 -10.919061 16.375399 -15.811376 -0.047528222 2.2294323 3.4399629 -11.238556 3.4977465 3.2075028 -1.0259697 16.618536 9.598102 13.474189 -7.8322067 -19.095213 -0.75903356 -8.906669 -3.5191824 -4.646098 -1.1966381 25.873549 11.750581 -15.348572 -4.450382 5.1895423 10.403862 3.8154814 0.35346094 -8.401458 -1.6562773 6.12255 13.439684 -0.5305428 4.3784313 -12.331933 3.492298 -13.875792 1.2881612 3.7663925 -3.228036 0.5972581 -6.3716135 4.9262433 -1.0262514 10.627413 5.0597053 0.37837726 1.5756829 5.886095 5.5207357 5.603966 -0.7444901 5.7314224 5.720472 5.849802 3.604279 5.0838337 16.549513 9.320827 0.377169 2.0989034 -4.157507 1.292975 6.0399437 4.7455583 -6.2103934 -10.132892 -11.386688 -4.561196 8.527665 5.3726025 -2.7147112 1.5477514 -6.089575 1.2940433 -10.656915 -1.6748686 5.6387486 -5.543839 -9.974924 -13.531958 -0.6391075 3.4273043 5.2811904 2.122264 -2.2368076 8.34177 5.8274403 -0.8161538 1.9885172 10.14619 2.643632 -13.032712 -11.227472 -5.1547523 -6.9238873 -10.595908 2.351698 4.793041 -1.0235065 3.6896377 -2.238957 -4.9037514 -12.953113 10.43866 2.862115 -5.4153223 7.1684065 8.109858 10.880252 6.775917 -12.513059 -7.731507 2.9072194 -14.953762 1.2839998 -3.2338195 0.49251014 -4.925586 -7.809799 3.650274 -4.292541 11.683079 0.9618474 -0.81406397 -2.9928741 0.37288377 1.4638028 18.573029 8.658026 2.4164383 -2.8703542 -4.562609 3.100644 -8.097059 -5.8138266 0.94097185 7.112378 1.9487468 -13.420938 -19.992273 -7.00095 13.717593 4.874084 2.7068129 -8.867299 24.036898 -1.1004889 -1.9028386 -20.519587 2.5987694 -7.2499323 2.5494885 7.5826054	Ciguatoxin HIJKLM ring fragment is a polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten.
21120798	7.6739798 7.693221 3.5524647 -4.4959574 -6.5530825 -12.314767 -5.508323 -2.6724586 10.314067 12.300876 11.220505 -11.99488 -8.142807 19.345802 7.035517 0.083515495 21.126968 -7.204596 -20.23522 11.161187 -6.127534 -22.546455 -15.951763 -0.24038708 -15.417859 5.15992 -0.19519383 20.712345 -0.17597172 -12.283211 4.160199 1.8910861 -1.8478425 10.889336 22.264 -1.1957687 -4.4674635 12.195738 -5.6897774 0.39929143 -13.704647 6.9640117 20.56838 -3.8471668 -4.0394936 -1.1255957 0.054150727 3.1105142 -4.27652 13.941302 10.817323 -11.019434 8.920106 0.015905894 7.9719434 13.854052 -2.2820573 16.549519 -2.6392553 -1.782579 12.660088 -13.877059 -4.2198386 21.287582 -8.813067 -5.755128 3.1888483 5.343718 1.472339 -8.33064 -8.398696 2.4755359 -13.6589775 -0.9214878 7.619019 -7.9806147 -5.4807153 20.545593 3.323359 7.6452036 -7.452924 -5.8496475 -3.3413734 12.212886 5.815964 -7.1915445 8.268747 -5.839926 17.49277 -4.9580092 6.7165465 -2.4684033 -6.6124606 4.6473694 -0.46769035 5.723811 2.7793283 7.642768 -9.778997 -5.3627567 5.1820765 -14.030173 -12.732868 2.578491 9.8242 10.56371 -8.804105 -12.536436 -3.5539489 13.798625 -13.406625 11.083249 6.9481688 -2.965212 17.066422 -10.9225445 -2.051698 -1.3824679 12.011087 15.090929 8.579878 7.559601 -10.829873 -4.241051 15.114899 -23.101013 17.31015 6.571969 -8.8560295 14.103748 -0.029897153 3.7181106 -18.197756 8.889468 21.746588 9.478047 6.8315134 1.6436071 20.91683 15.310798 -13.054047 1.5261222 5.3062334 7.2645345 11.774009 -13.617573 -14.1437235 12.615294 -9.833643 1.1560525 -3.7858496 -1.0478495 -13.082241 5.753623 8.027855 2.036438 13.255788 11.795411 20.053915 -7.390238 -12.716089 3.470334 -10.870882 -5.296176 -14.594805 0.9751881 24.887756 5.5595136 -12.050812 -4.237232 7.681965 13.716084 2.4927943 -0.19692485 -5.3649907 -2.4768772 3.2404897 13.927098 -4.3745522 2.3334076 -12.083444 6.44292 -15.007475 -0.31482384 8.931231 -1.7351664 -6.9714694 -0.71985894 3.218043 0.83230317 14.799207 9.284734 6.467046 -6.567899 6.8316884 4.3702755 11.863109 -2.090965 3.3195252 5.1714 4.3537884 4.149586 9.874274 17.644146 7.419556 5.1839027 8.323244 -0.74827504 4.571212 12.178214 2.5231283 -2.639297 -14.303665 -11.9985895 2.2987995 5.0151715 -0.6411489 -2.863555 5.3616395 2.045695 6.8389897 -7.381907 -7.4146304 2.9864173 -0.49357703 -18.025404 -8.359624 5.498839 6.139352 11.719391 -1.4573655 1.5325696 6.870675 -5.164079 1.560267 4.657546 9.942518 -0.25363272 -10.3935795 -17.451515 -8.700973 -0.27541474 -8.829012 2.3225331 -4.912074 -2.1908524 -1.9495151 6.40776 -6.608353 -8.490771 2.5456672 3.875791 -7.021918 2.4984627 5.1985817 16.010998 5.4215674 -12.030242 1.0288137 0.7039956 -15.769268 -0.14951181 -6.1918454 -0.047701776 -3.5800223 -9.738809 7.2961903 0.2510764 10.443051 -6.400711 1.4891243 -0.3420083 -5.1700497 16.2813 15.44834 6.0401464 -4.8256583 0.44253275 -1.3516668 -5.793552 -14.392046 -5.6232805 -0.7073556 -0.24518564 2.8079293 -11.313384 -18.016365 -1.333472 17.983799 7.9217744 10.198137 -4.2975655 26.39826 6.420161 -5.293986 -23.59394 0.7129499 -6.49556 8.103823 11.586808	Hederagenin 28-O-beta-D-glucopyranoside is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of hederagenin with beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite and an anti-inflammatory agent. It is a triterpenoid saponin, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a carboxylic ester. It derives from a hederagenin. It derives from a hydride of an oleanane.
54584211	-3.9680352 7.9162917 -10.266806 1.1814399 -2.2942488 -10.777231 -8.213616 3.1709971 -1.7126184 6.3749533 1.7125577 -10.387373 -0.16606392 21.23877 3.3038082 -1.1036292 10.330645 4.006116 -19.575672 8.197346 -11.485525 -10.731398 -5.901178 -8.987882 -4.221896 2.6191661 -1.9778981 16.505926 -4.3874407 -8.250506 -1.0385654 -5.538139 5.7831626 9.095281 10.036417 3.8577805 1.0297292 1.0573887 -8.417789 -2.0823789 -0.98601806 4.6435423 3.5826855 -8.543871 -4.480959 -9.639079 9.979204 -0.39101002 5.308768 9.736862 8.962701 -5.6075177 9.067563 5.289412 -1.3956728 0.17913854 -6.328221 -5.6732526 -7.994782 1.0822088 -1.4838661 1.727163 -2.9930844 9.790256 -3.0440328 -1.4860895 2.93037 10.320502 0.85615575 0.5532502 -1.4473522 4.7078624 -7.8250794 -4.054102 3.3650289 -8.613574 -11.282295 17.541466 14.932093 13.38677 1.8543856 -6.315441 6.184735 8.58708 -1.7047082 -3.4901662 8.276088 -7.5293407 18.28168 -11.593924 -1.6034563 -5.9818826 0.6494376 1.0304425 -6.041177 10.510227 -1.7607945 3.9254146 -4.450137 -2.9614286 -3.0336437 -13.445204 -16.28827 -1.9886347 16.19135 4.4486403 1.8323946 -10.050484 -3.0533767 10.016424 -8.377813 -8.166064 -9.877507 -6.4512296 17.285313 -9.916874 8.428884 0.4039837 9.698058 12.72729 4.9906335 -0.58648664 -13.842191 -5.0546 19.063902 -19.505844 20.04124 7.01202 -2.180819 13.732204 13.547705 -3.599414 -18.705055 8.558405 22.998028 7.3963313 5.053778 -1.7580203 7.533665 17.865717 -4.9213467 -4.7744083 -2.6336436 10.677538 16.978971 -4.166886 -3.6223197 9.677862 -15.489219 1.2103791 9.460632 -5.609823 -31.921768 2.8475466 -2.97512 -7.16325 16.815508 2.2907934 4.7907915 -16.348913 -7.7807918 4.2527313 -16.500309 -6.5107603 4.8516116 -6.398352 20.106674 12.206477 -9.985955 -10.37453 -1.2901363 8.720601 12.071812 -2.7022042 1.0997393 -9.987853 4.9371743 10.9899845 -5.891233 7.2380204 6.904688 0.4426571 -10.515475 -7.5482264 10.020477 -11.567543 -9.137743 8.977972 3.7004914 0.24733688 12.911809 3.6238246 1.9571648 -1.95053 -6.857557 2.0495708 5.559971 -2.5613134 -1.551948 3.2983663 4.2580423 -18.28965 8.051782 10.577352 3.176392 5.7603807 1.1315311 -8.712553 5.591209 4.2961535 3.5013552 9.051134 5.25732 -1.0884318 8.241239 6.48277 2.084628 1.2771804 -7.7649665 -6.418039 7.0635405 -21.02899 -8.576541 -2.9705434 -16.291939 -8.082915 3.6251543 -8.290451 0.27002048 -7.1975713 5.4271874 8.725886 9.68517 -2.1256988 -3.0547326 -2.2090352 3.7341294 1.1283665 1.2010288 -4.7497206 1.0344181 -13.076607 -9.331969 1.8683999 -0.42027408 -6.3250937 6.036865 1.2236849 -3.5226703 -1.9686805 12.320557 12.242734 0.29687297 4.360105 -6.4710546 4.487855 11.671552 -14.083192 0.0060002953 -6.9657207 -6.224759 -3.9054024 -17.902575 0.15975331 -17.92648 -0.41405988 -1.1309398 -0.016644225 6.748675 8.824483 4.704419 -9.741186 -1.5662433 14.49122 13.880875 -10.86341 5.398127 7.1374745 -3.0405777 -8.518415 -22.603504 -11.306016 -10.730474 12.828545 8.57518 -12.906152 -3.2566955 -1.183757 17.676493 2.5208652 -2.9142866 -4.8507633 21.586142 -6.043671 -0.36967626 -12.692382 7.0968666 -4.0359845 -1.2582248 7.944028	Jasplakinolide D is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of phenols, a cyclodepsipeptide, an organobromine compound and a member of indoles.
6955053	1.5903251 4.053159 -0.9620298 -0.05832967 0.12267723 -2.4539878 -3.994234 0.46191514 -1.2847588 0.59823847 2.3255198 -1.8739989 1.241849 5.1685224 1.1642915 1.9777725 3.2340767 2.07073 -2.4452555 3.513915 -1.9601451 -0.08236952 -3.007967 -3.284858 -0.5725781 -0.82817316 -0.808981 5.505238 -1.901232 -1.0285065 0.47584432 -0.43282938 0.9120657 1.6701857 2.7271607 -0.1562056 1.4797595 1.6733413 -1.2035619 -1.5385443 -1.3181628 0.4643069 3.0218954 -0.93101174 0.4367822 -2.8761125 3.450305 -1.7648555 -0.26731983 1.6023386 3.9341774 -0.98624617 2.1795433 0.18375917 -0.6463101 -0.43334824 -1.6524675 -1.0066129 -2.3370953 0.53983396 -0.7051865 -0.7107431 -2.0932784 3.3673697 -0.10985853 0.6551112 -1.8752223 0.14243695 0.69358635 0.0821999 -1.0855037 1.4759991 -0.2584672 -0.6810259 0.9097478 -1.6399273 -3.5441458 4.739037 3.6826875 4.0759263 0.88424814 -0.713197 0.78221565 3.032425 -1.3120098 -3.2107174 2.0156476 -3.0873437 6.0082088 -2.2851949 0.31740957 -2.436636 -1.2568395 1.3331909 -1.7277259 2.5460474 -1.3678687 -0.09871734 -3.0164416 -0.821875 -1.1006432 -3.8505034 -5.2827773 -1.0970162 3.8766851 1.4981722 -0.7267177 -4.207139 -0.85265094 3.0150237 -1.5420494 -2.813905 -0.14392048 -0.089088 5.7407794 -3.513546 1.580003 0.069068916 2.9049945 3.5697637 0.90504265 0.3201876 -2.7778616 -0.5821879 5.39412 -5.4494247 5.087213 1.9497185 1.3069571 4.065736 2.7201252 0.33578724 -5.600533 1.9837544 4.995939 2.2681801 1.9347258 -1.3355167 1.4479108 5.5935464 -1.8318448 0.10513064 1.0652412 2.4808428 3.7854645 -1.6036704 -0.9189967 2.6598473 -3.5341122 2.2076302 1.043092 0.01532042 -6.5611377 -0.4745427 0.4312733 -1.2146971 2.3356066 -0.76861763 1.5992726 -3.578187 -0.56732637 1.5487155 -3.7800508 -2.4753103 0.33061087 -3.1577377 4.389009 2.1693902 -1.3872825 -2.170405 -2.163537 0.58883095 2.8530667 -1.28339 0.22835273 -1.0233982 -0.7887435 2.1492734 -2.2939796 1.0914702 2.1254191 1.0109411 -3.4148412 -1.7668319 3.1675797 -2.1390262 -2.462802 1.0565184 -0.7279565 0.51339746 5.43908 1.0587727 1.5981715 -0.65068865 -3.2532144 -0.032504104 2.936534 -1.3596783 -0.29097185 0.42789763 3.0428705 -5.0383444 2.9304328 1.8427159 1.8039163 2.9677417 0.56725323 -0.10106601 1.6595688 4.5357704 -1.1489586 1.811255 0.5916521 -0.96679306 3.4462152 0.87316126 -0.32013404 -1.0317469 -2.114679 -1.4199367 3.7255802 -5.479809 -2.1621563 -2.565633 -2.5375717 -2.663122 1.0121132 -2.737493 1.6806221 -0.74659944 0.024975076 2.316011 3.3101928 0.2106078 -0.19986826 0.20275885 -1.1496009 1.3281056 -0.25954345 -1.1410378 0.46356207 -4.3957844 -3.3048868 0.41487408 -2.7494302 -1.9586571 1.846336 2.1451006 -2.4131932 0.6701015 2.08202 3.9304023 2.172601 0.10467851 -2.5386653 1.9321808 2.5581744 -5.7307796 1.0014023 -1.922741 -2.9826837 0.7310101 -3.9032965 -0.34661776 -5.5092134 -1.3854918 -0.8616719 -0.55318594 2.3753097 2.8709364 1.5743449 -2.6483216 -1.4525934 6.279105 5.728154 -4.170461 1.3655589 1.1605321 -2.2035425 -2.7788432 -5.5768433 -5.159807 -5.233609 3.0310085 1.7729435 -4.813268 0.2647238 -1.5173125 3.7710943 0.14168704 0.7160104 0.39787626 5.9421244 -1.1002488 0.6551874 -3.2583995 0.70439196 -2.586241 -0.18851121 2.330749	(S)-6-hydroxynicotinium(1+) is the conjugate acid of (S)-6-hydroxynicotine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-6-hydroxynicotine. It is an enantiomer of a (R)-6-hydroxynicotinium.
3023	0.40119395 4.913345 -2.6102593 -1.7929802 1.3484743 -4.451156 -5.857356 2.0392704 -5.0150867 2.0538611 3.4345305 -2.8747435 0.71721745 6.033376 3.2490683 -2.2374592 1.8406038 1.4342813 -4.7874937 2.4035416 -2.7620912 -0.013822854 1.1189466 -3.1694474 0.9130821 -0.963138 -1.5096709 3.0313025 -1.333202 -2.5589614 -2.4289637 0.3250546 2.684876 1.2594993 -0.830817 2.7053995 1.4819903 0.5222226 -0.44845462 0.3432201 -1.659713 1.9587218 2.7600904 -1.4647743 -1.3899399 -0.1356099 6.5977135 -3.4939573 -1.1442304 -0.80098236 3.758155 0.32009482 1.9436015 1.99117 -3.920475 -0.7994594 -2.2115653 -4.387398 -4.1138024 -0.39167312 0.087383166 0.97959083 -0.55500233 1.0084766 -2.1230145 2.7104833 -2.5215566 0.55115163 -2.330757 0.96311873 -0.143992 2.585257 -1.1241508 -0.3646319 -1.2082045 -1.7827101 -2.7411594 4.3349776 4.2330613 4.901549 2.2634892 -3.119977 1.0177197 0.30849105 -2.6655343 0.39471644 1.289257 -1.8272811 4.7713876 -0.7886042 -1.4796352 -6.340349 -1.0250454 1.5629778 0.3883077 1.59259 -0.88695395 -0.53751254 -5.3997746 0.679767 -2.470221 -4.065459 -2.9758306 -1.8635437 2.791797 0.365486 0.64203286 -3.9118083 1.9465721 -0.13828811 -1.7455331 -2.8959055 -4.457419 -2.634195 4.65518 -3.13455 3.2848732 0.88271815 -0.5424683 4.5228357 1.1599472 -1.9763248 -3.916998 -0.071162164 6.587295 -4.7947316 2.3384347 3.4249158 0.8032658 0.3713976 3.2247167 0.27227047 -4.912908 0.4644784 4.4594603 1.3824409 -2.7084649 -6.003865 -2.6483912 2.952146 -1.8979893 0.6564835 0.5299602 3.2633567 7.414801 -2.5809767 -0.56843483 1.0769331 -4.062125 0.9772973 7.554454 -4.6290154 -6.9506235 1.6447582 -1.7893564 -0.9469497 1.0586321 -0.5695977 -0.38622338 -7.0513787 1.0962102 -0.3511716 -4.1671057 -1.6922159 3.376785 -1.6860085 6.836746 2.6576867 -0.5772565 -3.032433 -1.327698 -1.463445 5.070436 -0.21310282 3.5347915 -2.7261841 2.9483733 -1.321588 -5.065264 -0.05807188 6.666156 -0.3052587 -3.7451136 -2.166314 2.5109658 0.3969686 -5.2022915 1.9170263 -2.7132063 -1.2884991 7.33563 -2.579214 -0.15266387 -2.4202554 -4.2914987 -2.4874127 2.5723286 -0.32873374 -2.487333 -1.4025856 2.1297767 -7.6921906 1.0593925 0.9191477 1.0089874 1.4249755 0.6702147 -2.0917215 5.6234326 1.5145906 -0.81545657 6.085678 1.4939693 3.007475 4.3520827 1.6642268 -2.0117347 1.8761142 -2.0285766 -2.6426516 2.4380817 -6.780982 -3.2323143 -5.0512266 -4.79199 0.14282337 5.9666634 -2.3872285 1.1656876 -2.8443577 2.0818393 6.3983903 2.6700249 -0.95162696 -2.160112 -0.47009122 -3.7777603 0.31563246 1.8188437 -0.7480494 0.99206376 -5.4318366 -2.5252204 0.40391892 -1.4026122 -0.8017529 2.7427053 0.35018015 -3.5394568 3.10012 0.87906617 4.600505 3.0526228 -1.8101617 -3.4327319 0.19411074 2.8749993 -1.5846081 1.2602766 -6.7900686 -0.6273992 -1.7134986 -5.461652 3.864459 -4.299745 -1.1215845 -2.8396056 1.2323266 0.48297033 5.103733 2.1658452 -0.87165606 1.3966684 6.2811394 6.533794 -3.4910073 2.9311986 5.0347853 -0.5575254 -1.0420578 -4.3051157 -5.9558887 -3.456599 5.3500376 0.94741493 -1.224184 4.997596 0.005932696 2.0834346 -0.6610434 1.6073134 1.5957341 3.2785697 -1.2555639 1.9214818 -1.9466152 0.5972928 1.7726882 0.12311533 1.2323793	Dibenzothiophene is a mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has a role as a keratolytic drug. It is a member of dibenzothiophenes and a mancude organic heterotricyclic parent.
151282	-0.605742 2.29633 0.51372784 -3.262339 1.9482411 -4.734605 -0.8265766 1.8111396 -2.2965891 1.4677113 1.2468709 -3.855995 0.2950101 -1.034479 -0.51635224 -1.2028166 0.6531327 -1.4993479 -4.9107695 3.0032444 -3.7372065 -4.097446 -2.9293833 -5.398176 -1.3063097 3.19673 1.7442309 3.2763968 -2.468757 -4.9212365 -0.7882942 -2.200325 0.6890895 5.305235 2.8068993 2.5709214 -3.308942 4.182929 0.96229863 5.2034626 -0.892389 -0.9989903 0.15068528 1.4455658 -5.375314 -0.26733863 0.16233009 1.5175375 -1.2757806 3.6589086 2.0908113 0.5139741 1.1565559 2.885095 3.5252614 -0.7814473 2.6052763 1.1762606 -0.060846463 -2.4009094 -1.4002709 -2.8191268 4.3205256 4.6317015 -3.4136894 1.7870681 1.3939168 1.880519 -1.1498327 0.9635016 0.88026035 2.6520717 -4.174381 0.2210537 -2.032946 -0.7592129 -2.7771864 -0.5857151 -0.08320897 2.2402964 -5.092004 -1.3632703 -1.832413 4.243398 2.5315785 -2.4008307 -1.3894099 2.354435 2.9019253 0.26826113 -0.97471225 1.8101059 -0.2606638 3.742877 -0.8356641 -0.06544557 -0.16583888 -1.6364938 -0.87363535 1.7158469 1.0198178 2.6038737 -1.1518478 -0.9778143 -0.66950876 -1.355022 -1.1544567 0.52022094 -0.5370085 4.6430473 -3.2376976 -1.6690634 -3.7039185 0.62900114 -0.38562799 -2.6418505 1.0552647 2.4598446 1.9129848 3.449977 1.1624048 1.3921837 -2.245666 -0.9510989 1.8510563 -3.2890842 6.248883 4.4272037 -1.3161349 1.8758806 4.868497 0.63579375 -2.6005242 5.2450457 2.3988285 -0.6108643 -1.9034013 0.4410063 7.45289 0.83857214 -0.40718424 -0.9264265 1.1905388 4.343179 5.7036233 -4.741412 -1.9696585 4.3654127 -4.12249 1.0159059 0.85722995 0.15795064 -1.7899565 1.4906781 -1.3356127 -0.06891042 3.4601073 2.5577424 4.793376 -2.1971295 -6.505114 0.5003316 -2.5005171 -3.8414726 0.9163008 -3.258495 5.3833966 3.7691674 -3.307592 0.68266964 -0.93107116 2.3409402 1.0411605 0.85665596 0.34767392 -2.3055801 7.1123915 5.001947 -5.6889486 -6.685365 3.5805824 -1.7234813 -2.424763 1.5158178 4.2687182 2.968597 -2.2262046 -1.004652 2.1850731 3.1229563 5.226114 3.6077013 0.98877335 -3.0514424 -2.0861077 1.007269 0.3723789 1.9771385 2.2260761 -1.8748176 -3.55668 -2.479847 1.2869431 3.235064 -1.8389806 -1.5085979 2.3061345 1.6758343 2.0905662 1.8263259 -0.6323801 0.40521315 0.62063783 -1.2622194 2.9228184 2.4808347 -5.0931115 -0.9047835 2.2807288 0.21390563 -0.35575038 2.614182 -2.7002623 2.4351852 -6.9721074 0.16369574 -1.7654347 1.303748 -3.2062433 2.1921399 0.61088264 1.5445505 -5.07306 -1.9718683 0.8145593 2.2829547 3.2948074 0.23297699 -0.65755004 0.7922581 2.0439005 1.2690737 0.72291493 -0.51596117 1.2039403 -2.899959 1.55709 -1.7282462 -2.5567312 0.97607505 4.302184 1.0065659 -0.9127098 1.598699 -1.1511801 -0.6918772 4.726934 -3.8380039 0.38690877 -1.0161471 1.5755346 -3.4415708 -2.4154015 -1.6937954 1.9797703 0.41805765 3.9230237 1.2380896 4.758374 -1.8345988 -1.4956939 0.3358405 3.5589411 3.7315848 4.184214 -0.38414407 -1.214287 -1.1887485 -1.1640755 -1.7720182 -2.7264209 -1.114717 0.029973328 1.0166513 3.7924626 -0.11471156 1.0359035 1.0813136 2.2002537 -0.570386 7.290507 -1.2446436 3.0807614 -1.7702364 -0.78618467 -4.245602 0.56040573 0.1908955 2.9335058 1.1394337	Gly-Met is a dipeptide formed from glycine and L-methionine residues. It has a role as a metabolite. It is a tautomer of a Gly-Met zwitterion.
118797946	3.3429558 7.103862 3.3671224 -13.627164 1.4391146 -8.799648 -5.2045536 7.8498487 -9.926522 5.1883726 9.647273 -13.400027 1.7602612 -3.4284105 -2.2165983 -6.301153 -2.3222272 6.5733643 -15.281138 0.2931595 -9.976698 -6.6674824 -0.891704 -19.20704 -5.0127087 11.074398 2.671036 13.384866 -8.912665 -8.711332 2.9393919 -8.909233 -3.0965135 9.391675 12.317645 9.597595 -7.6297846 18.75586 -4.1521683 10.714533 -2.4550552 -14.271498 -1.3597846 -3.19326 -15.162841 -0.5279069 -3.9811335 6.204007 -1.517477 11.902184 10.416984 5.9082623 8.839754 8.214245 7.0099773 -10.0851965 3.322219 0.27178037 0.64787406 -6.146602 -2.8506222 -17.022602 4.401807 19.296192 7.7207556 1.4929163 1.3121251 -1.3772335 3.75095 -3.7325218 -0.886204 -1.2569623 -8.0770035 7.1268497 -4.277715 1.0899167 -3.0986254 9.190489 2.1511452 3.2770958 -11.515602 -1.4491694 0.88782626 11.863209 4.193874 -2.1428976 5.2517624 3.8471115 19.925941 -7.9209657 3.885497 8.220409 7.08111 -2.0794377 1.6519656 1.1369905 0.63208526 2.0574188 5.235864 11.048223 7.975205 6.669765 -7.883188 -2.0578012 -10.98042 6.4991918 0.15290475 4.779737 4.5789375 13.095799 -8.66958 5.1650467 -13.217368 -3.381402 2.241093 -2.1590283 -4.3110967 8.034039 9.104974 15.577725 17.31644 6.3327475 -9.755774 0.83289266 7.0370345 -21.86213 12.034078 17.839142 0.30358222 8.51293 18.0654 -9.002737 -7.1855097 7.1354094 10.396639 -5.4214606 5.260191 3.295396 21.470793 -1.6103715 -9.962003 1.6544192 1.9183943 8.490164 16.343668 -23.875498 -7.414865 15.515941 -12.8482895 1.6499289 3.3792906 -1.3583424 -12.064561 6.1721797 -6.707223 3.0876245 7.9458833 15.647406 21.862253 -1.9942589 -14.810177 3.7015228 -8.066103 -12.397782 11.031875 2.142809 10.014335 13.086185 -7.202569 10.112438 4.455536 15.400472 -2.8141527 1.089523 -5.501257 -1.8566372 21.587318 10.509989 -19.684052 -22.019741 1.9302164 2.3592584 -8.278939 3.6161604 11.763122 7.1892147 -3.1847975 0.85634446 8.544851 14.595063 4.5701923 19.479866 -4.780849 -2.6531405 0.4759502 2.181145 2.4109848 9.822642 8.163839 2.1795332 -7.3105216 -1.1982181 5.8384304 6.0781245 2.854195 -11.1911955 1.1298568 -0.41630846 1.9249475 0.7015767 -4.764817 -1.5317414 7.1634355 -12.9010935 -0.1757524 0.25399154 -9.407787 -3.063324 12.136647 -5.6184363 -4.987147 8.826853 -7.356531 7.5594397 -26.74456 3.80146 -8.748591 1.5655361 -10.1918545 12.661466 0.22793402 2.1556532 -8.127331 -7.2372866 3.8201494 -0.7231946 15.539007 0.5349821 -7.6265616 0.123261735 -2.2693725 -4.13284 6.3095694 -4.884563 6.9198136 6.464047 1.4711382 -5.1037607 -7.2901964 11.71863 9.620659 -0.24212049 -0.85096425 4.316079 2.4233587 -6.9050884 9.874317 -8.994245 -10.064217 -5.3277335 3.3095071 -8.369668 -1.9554454 -5.7489305 8.986571 1.0448892 3.564569 -7.3666887 12.798825 -5.5010786 -6.640601 -6.9151497 0.38363296 2.6581886 3.2457428 16.185892 -5.045842 -3.9620247 10.9942255 -6.032032 -8.926967 1.1355255 -3.5538006 -0.2143288 15.028161 6.453535 0.49517727 -0.7811593 10.923251 8.88636 13.326878 3.98192 10.085123 -3.0724847 3.5618753 -12.079023 6.3594694 0.33242977 5.9484687 6.9799585	N-heptadecanoyl-14-methylhexadecasphingosine is a ceramide obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d34:1). It derives from a 14-methylhexadecasphingosine and a heptadecanoic acid.
1474	-1.4844981 5.45677 -1.6037114 -2.3268716 1.3327633 -3.7154462 -6.696335 2.4870114 -3.0010333 2.9148397 2.9873369 -3.1290245 0.3705898 5.1794996 3.0914924 -1.9622401 0.3108414 0.7635941 -5.083939 2.3064861 -3.8369312 0.6525924 -0.7785855 -3.2213197 -1.3042619 -0.966604 -2.515788 3.0410814 -0.519505 -3.074263 -0.8278818 0.9357373 1.9575301 0.66990227 -0.2921936 2.145735 3.5824306 1.0573078 0.52970016 -0.5660128 -1.8828815 1.8440297 1.1472023 -1.2915534 -3.0823505 -3.138936 5.09779 -3.3124475 -0.55249095 1.0560269 4.555077 0.15872727 3.046824 2.3072705 -1.3944097 -0.8723175 -1.2587984 -3.3949993 -4.208679 0.7576157 0.31095237 -0.5439277 -0.007914573 1.0232903 -1.5589747 0.8188654 -2.1390839 -0.24549471 -1.9325194 2.6945677 -1.1603042 2.6492507 -2.6562011 -0.06608671 -1.2033317 1.042891 -2.9274364 3.2543616 2.3791327 4.1491785 2.6252148 -1.2216916 3.0150669 0.19383961 -3.416313 0.027387902 1.9980544 -3.0140119 3.390554 -1.5665468 -2.682036 -6.274258 0.3862615 0.017809331 0.34505087 0.35597476 -2.0230858 0.85977876 -3.659244 -0.611021 -3.306807 -2.676031 -2.7011566 -2.9131808 2.4108994 0.4962688 0.61249185 -2.383733 1.0393479 0.46130496 -1.1331322 -3.5873652 -3.8895142 -2.943281 3.8663852 -2.9946203 3.006519 1.6096385 1.531117 2.9457068 1.7848248 -1.8429121 -4.420214 -0.16670385 6.686143 -4.0280805 4.6953883 2.4563854 1.2875237 -0.029563019 3.5106363 0.04052583 -4.091904 0.23648134 4.5751452 2.246505 -1.8905058 -5.0302005 -0.33575845 2.9821877 -1.1822892 0.22308302 -0.41427666 3.8314884 5.3668838 -4.2544317 -0.8455076 0.036384597 -5.993694 1.3617618 7.5081973 -4.283452 -8.8433895 1.429625 -0.89843583 -1.6486781 0.6818426 -0.2020087 1.4995707 -6.0981627 0.83493304 -0.5140569 -3.8967664 -0.8193738 2.575455 -1.3768597 7.052131 0.92371607 0.6235619 -2.068468 -1.0562253 -4.249138 5.0530868 -0.8366283 3.2352571 -3.6716197 1.104617 -1.7795541 -2.772379 -0.05445268 5.212523 -0.2592703 -1.7209407 -1.6805198 4.10409 0.012712352 -4.9979568 2.1453419 -2.5485055 -0.804015 7.501763 -2.3282042 -1.77753 -2.9527721 -3.124989 -2.2470188 0.59869707 -1.1733013 -0.43016195 -1.1634035 2.3209157 -6.472184 1.3330685 2.8306742 0.0066878647 2.411466 -0.14554596 -1.6870753 5.9353285 2.3219976 0.35343286 5.9594316 2.9324484 3.9034233 3.4716625 2.6579576 -1.4424133 1.7879272 -1.6558114 -2.2073221 2.1157315 -9.466954 -3.4753275 -3.1311247 -4.508962 1.2843707 5.503545 -3.26228 1.9313664 -2.6037316 -1.2695382 5.437831 3.1332648 -2.4504888 -0.6586135 0.95105493 -1.4321687 0.04436302 2.2924669 -0.30861983 -0.08953907 -4.624201 -3.5851166 0.13844939 0.10950579 -1.7600241 3.1268535 -0.14861839 -3.4173782 0.259904 1.8559791 3.4526348 3.349761 -2.0698447 -2.2819905 1.3800753 3.0072398 -3.1983292 -0.8258945 -4.482351 -1.4871819 -0.9300997 -4.9498014 3.4569626 -4.358055 -0.7685014 -3.413339 0.9247312 -0.12266129 3.923431 0.7601157 -0.19596338 3.2749307 5.0636387 7.312149 -3.6898067 3.0892084 2.8815 -1.3321424 -0.59674716 -3.1608756 -4.9405375 -1.944674 4.1504555 1.868224 -1.4903961 3.3779063 -1.8431585 1.6332003 -2.635022 1.4887298 2.172233 2.371518 -2.47105 1.918683 -1.6672918 0.78310055 1.887219 -0.6025977 1.6495675	2,2'-bipyridine is a bipyridine in which the two pyridine moieties are linked by a bond between positions C-2 and C-2'. It has a role as a ligand.
441101	5.29881 13.190168 -2.8572643 0.6991943 -0.32321814 -13.860777 1.52141 8.6187315 11.63569 3.6771889 5.167801 -7.1764607 -3.0697315 16.454266 1.8727635 -1.531159 8.467286 -0.53523445 -24.146942 12.352566 -8.462155 -13.679082 -11.248425 -2.8810506 -10.095376 -0.3833829 -0.82965744 11.544893 -1.5941472 -8.281774 0.47972155 0.8229864 3.9236584 9.182488 15.723809 2.4291568 1.3889983 7.8001246 -4.6700377 -4.577059 -5.852472 7.0073557 0.39552644 -6.472869 -7.4053226 0.25923252 3.9614816 0.94625473 2.1895235 5.8617034 11.292388 -6.760469 6.600321 5.1916294 9.435627 -3.7616975 -4.3707995 -1.9501706 -9.083973 -2.9092963 3.003912 -1.8987741 3.2923021 10.50291 -5.859888 -0.12582311 2.4070306 7.312635 4.908464 -2.9891613 1.283975 4.3911133 -12.685274 4.3569374 1.1495278 -2.6395233 -14.13148 10.714951 5.6854515 5.8385134 -6.1960654 -7.9324436 2.4112597 4.1657596 -2.6586566 -3.2253537 11.123321 1.2163699 10.267689 -8.772509 -2.7883923 0.8575684 2.524679 1.6986773 -6.8515897 2.5274813 9.178529 -1.1842341 4.214965 -3.103879 4.5594463 -1.3477063 -13.534691 -1.6988834 8.329736 0.47483116 1.3120298 -5.0041986 0.35016155 10.4237 -10.032284 -1.5201963 0.57106125 -1.2699139 12.882684 -4.8541594 -0.41971108 -1.1441879 9.94022 5.6964507 8.917474 0.8227924 -18.213108 -3.3335903 8.593141 -15.725581 17.618877 6.461569 -4.1864295 11.175823 5.6835036 3.3154354 -16.308163 12.741311 21.848354 1.9237015 12.85683 2.0943944 11.766348 16.854609 0.2526072 -3.2197978 -2.2161887 6.3852477 18.040134 -4.725013 -4.8752437 17.846828 -12.615959 0.6023642 9.939203 3.7934844 -21.094128 -0.6570917 -2.6094468 2.9078271 16.426947 10.716346 9.828828 -7.912757 -10.183918 0.47362876 -19.206373 -1.0077947 2.419597 -8.136661 22.119427 8.008996 -11.813187 -5.0355616 6.3484993 7.7352386 9.174266 -4.47014 -2.406605 -4.0767846 13.669284 8.32729 5.5077767 7.08991 -5.0806694 1.5018117 -5.9497185 -0.563506 5.1390224 -4.9160495 0.5808377 -3.1175282 1.5006359 -4.164451 7.0253744 6.9334373 2.9260018 -1.2475153 -2.5706978 6.6855364 1.9288263 -4.619584 -5.00166 2.8193736 -2.9214027 -6.44186 6.6427207 10.698708 7.5627146 5.3850265 0.451478 -5.2347 4.8794975 8.69372 5.8592386 1.7439692 -4.5644765 3.4742756 -2.429426 5.4561286 1.6709669 4.6726418 2.7058475 -4.4482327 -5.0117774 -10.225954 -3.4161644 4.297344 -6.33019 -10.778609 -5.89618 -3.0097919 2.6069036 -4.515662 1.8321803 5.5224333 2.329582 2.2427614 -5.394285 -1.1839681 9.188744 -1.6543397 -4.530035 -6.0715957 -0.32086307 -6.4332957 -5.4881606 -1.6335663 6.625513 -2.1278875 2.1326787 -3.0158184 -0.991122 -3.8207276 5.914882 4.837845 0.30692983 2.5003812 1.5331002 7.901111 0.60679704 -14.046644 -3.4683537 1.5430492 -5.4529395 -2.5543218 -5.06042 0.575543 -1.2381102 -3.6733806 3.4089165 -0.93222815 2.6331072 -0.24750268 3.3040483 2.198665 3.601917 -5.639472 12.5342045 5.6942415 2.0438895 -8.374112 1.1441231 1.8077276 0.1631195 -8.20759 -4.753473 3.1965437 4.4669785 -12.412374 -4.551003 -4.684554 8.262977 0.2966921 -1.9475965 -8.228319 15.524136 -4.7742434 -0.26635963 -10.826919 -3.7561631 0.34129494 1.4359223 6.487347	DTDP-4-dehydro-2,6-dideoxy-beta-L-glucose is a dTDP-sugar having 4-dehydro-2,6-dideoxy-beta-L-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-L-glucose.
71728442	3.9422088 8.461908 1.6971161 -4.645371 -1.9761741 -7.0426445 -5.210788 3.0462704 -6.432338 6.9214005 8.316641 -5.623273 2.189301 2.5175128 1.4366735 -4.231704 3.9248564 3.9481516 -12.486928 3.5395448 -3.9931333 -5.109682 -2.9778316 -9.3795185 -6.2515054 7.190084 3.5006096 11.515916 -3.7586076 -6.7225685 -0.5454352 -5.9425693 -2.444102 6.27868 13.146597 5.1565933 -1.0105227 8.68431 -2.0498686 4.4929147 -0.2485553 -6.1718254 0.27605638 -0.170827 -8.4755 1.6727113 -0.8930273 2.1344004 -1.973994 5.0819263 7.8485594 3.3613896 7.478873 5.32443 3.8378448 -4.7070136 -0.5736907 0.43887144 0.062280566 -4.1505485 0.7603706 -8.772628 -0.7993433 10.302607 2.4936614 -0.35875833 2.784111 -0.27263853 4.483437 -8.4276 3.5483356 0.49870718 -6.0513744 1.5829667 -1.5078596 2.1485019 -5.069567 7.5042944 1.9875709 1.215102 -5.263411 -0.9987112 2.5633743 7.691605 1.9373515 -2.006869 0.1636466 0.39071596 8.728865 -6.655817 2.272195 3.6748774 6.317565 -2.0804305 -2.3407474 0.56637454 -0.106430456 0.56656456 1.7557694 1.7581861 5.1093874 0.15181729 -6.237301 -2.1848197 -4.437076 5.389763 -0.95571333 0.9529115 3.663882 6.609857 -5.740682 0.9882348 -9.62634 -4.0397096 1.2090518 0.032828376 -5.665597 4.9380946 6.708729 8.790865 11.769252 1.4234368 -0.23248342 0.86349916 7.2480745 -16.930605 9.269763 11.511053 -5.4049845 8.051048 9.56034 -5.150922 -4.8509517 3.2790885 8.773457 -3.784262 3.6160772 0.827067 11.63901 3.2842772 -1.9336545 0.51735586 2.5462222 6.9453955 9.425527 -12.410084 -2.9170537 9.102723 -7.8569193 -0.71902525 -0.4705348 -1.415645 -10.488578 2.358308 -1.9141128 1.0461234 2.5510104 8.717093 12.865406 -3.3759687 -11.740447 5.5974207 -1.279369 -6.270349 7.1706295 -0.46477637 5.6085052 8.695448 -4.4110503 5.126146 0.040886134 8.669062 -0.20262286 1.453201 -2.087214 1.1720173 10.897654 4.493257 -4.8807435 -6.097377 0.31890318 2.7128103 -7.160104 0.48699313 6.1800623 2.2961066 -3.2808213 -2.8733046 5.111738 6.5923114 2.8851023 10.518085 -0.24306214 -1.4889381 1.5550773 5.541027 5.004039 3.507937 4.945084 1.7895511 -0.8140925 0.7931295 2.522159 2.1776469 3.929856 -4.6391907 0.3582654 -4.545463 2.615462 -1.5082791 -1.5512644 0.91507936 4.903596 -9.103338 2.571133 -1.8649888 -0.69782114 -5.4386377 5.219704 -3.8977346 -2.2436538 5.5110917 -3.8991024 5.307103 -14.034207 1.9342667 -7.73742 -0.16381885 -4.5883675 5.8764443 2.9535756 0.8873298 -0.20933771 -3.4838047 3.0894642 -1.81655 9.669989 -3.2986875 -7.350012 -6.3213034 -1.9564606 -2.3864474 1.1571132 -4.2667465 3.440305 3.8165329 -2.1920958 -1.6037637 -4.7917027 7.6356583 8.582796 1.5160435 -1.5031075 4.2303033 3.832002 -3.1641452 9.082918 -4.447618 -8.560346 -4.2262363 3.3816311 -4.8586593 -2.714199 -4.186136 2.5773277 2.5772839 6.5190024 -3.2448902 8.28021 -2.7288017 -4.4621353 -1.5118803 0.9640869 1.2609372 1.7591183 11.298227 0.08388701 -0.39180094 5.816671 -3.9938674 -6.400916 4.114614 -2.568528 1.1246564 7.4265437 4.353742 -1.4402854 -3.3740563 8.030625 6.3723807 5.594032 1.347161 6.5030427 -2.0581996 2.5783327 -3.6415858 2.4172776 1.0220897 2.3882089 2.3059196	(8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoic acid.
11954135	-2.998128 3.5259538 -3.9207292 -2.6436777 2.702846 -4.6433 -8.816582 0.23400208 -1.1451532 -3.246924 6.40723 -5.38361 -0.98115706 5.3719697 2.9620419 2.1768248 2.6355202 0.060795978 -11.670138 4.575083 -5.593164 -4.295168 3.00659 -4.758265 1.8224975 0.5007261 -2.567573 6.2186027 0.35400575 -3.0251572 -2.8617184 -3.0189457 7.6507883 5.8414154 -1.2857492 6.790825 1.86975 0.6342434 1.7574768 -2.0734262 -3.4733403 -2.2960951 1.2327626 -7.6646547 0.0060755387 -3.0249102 7.9212475 -7.86352 -0.055338383 4.1624 4.142878 0.99507296 7.367058 3.390811 0.93585205 5.179925 -6.8235817 -3.1666028 -5.8881583 -0.8368212 -0.8798258 1.207898 0.2605131 3.4751587 -1.3183665 1.4025414 1.7974414 4.714815 -3.1318252 4.942806 3.274799 4.7896295 1.2764007 -2.1068308 -2.307994 -1.7790022 -0.7373914 6.2891464 9.951435 7.5275507 3.2572958 -3.649701 -0.25450134 -2.0568333 -0.77602935 -0.90967286 -1.0784106 0.39512295 8.846954 -0.7922159 -0.8929497 -6.6414003 -0.15957619 2.2160583 1.1469816 3.442337 -3.1868353 2.903568 -7.163003 1.3211048 2.07451 -3.7972038 -7.1064115 -2.5969586 3.6007543 0.8195812 -0.9350787 -1.31692 1.2012318 0.60765505 -2.4367821 -5.6445303 -2.020286 -3.3983548 3.8577523 -3.3314114 2.4569273 1.4569128 -1.559202 4.036021 3.167366 -5.776854 -4.6041794 -1.8828725 5.105399 -2.209268 3.3689492 2.3370125 -1.0763861 -0.015797459 2.125002 -1.8798323 -8.057771 4.39127 7.537679 5.0547056 -1.4086665 -3.3226438 2.7000983 3.8181272 0.015359279 -0.94700974 -0.65442026 0.024587378 5.638726 -9.262469 -3.6196606 2.5120213 -6.663453 -0.44551486 7.1593246 -3.3887093 -8.56969 1.0581143 0.94244754 0.6832412 6.8953414 -1.3121306 -4.7175684 -5.7195897 1.0130184 -1.2214042 -4.9211445 -1.7860905 4.08329 -4.9187593 11.605472 3.7117615 -3.2686443 -2.7371094 -3.0274596 -0.2888943 7.5110245 -4.008167 3.7788002 -4.495057 2.635825 -4.403979 -3.6750915 1.6207702 4.2983885 1.285605 -5.3038063 -3.9362817 5.682556 0.76264954 -7.5959883 4.1985116 -1.8831751 -0.35587347 8.339994 0.10313103 -0.5367216 -1.1498371 -6.21449 -3.082657 3.1138775 -4.831558 -2.519597 -2.892502 4.6380215 -9.100765 4.115977 0.5435112 0.54029804 1.0139439 -3.1747675 -1.8901924 4.4438252 -0.9683512 -5.627774 8.667934 3.6493561 1.0566635 5.2431755 -0.15326709 -2.5428202 0.47855884 -3.6176944 -1.163294 5.1881113 -9.764038 -5.1706214 -2.3573818 -2.6207144 -0.14646189 5.708524 -9.560017 3.6163802 -4.8374867 5.373839 8.147295 4.190994 -0.37202734 -2.8703408 0.9337092 0.33331874 1.1061957 -1.4056013 3.684593 -0.6603316 -7.805089 -2.1278656 4.6002364 -2.7832043 -2.0733302 6.371993 1.0654256 -5.0963817 -0.2747804 0.60581934 4.7291646 4.0125175 -2.9421492 -4.971381 -3.3125126 4.428495 -0.6579753 2.304268 -6.093292 0.16491926 -0.54607785 -3.8746965 5.5664067 -7.534215 -2.2071924 -1.7984651 0.6849415 0.85844356 4.2597575 3.404231 -4.4670067 0.743788 9.054463 10.3319025 -6.1767654 2.8993683 6.708212 -2.5574715 -0.36723262 -9.367235 -6.5646234 -3.880562 6.1805844 1.8577224 0.38571656 3.8223474 -1.8277751 3.2193763 -2.069892 0.42164904 4.3780036 2.2921681 -5.4626737 5.648718 -0.068093 2.6025527 4.1351805 -0.5196867 1.9517622	4-hydroxy-2',3,5,5'-tetrachlorobiphenyl is a member of the class of hydroxybiphenyls that is biphenyl-4-ol substituted by chloro groups at positions 2', 3, 5 and 5' respectively. It is a dichlorobenzene and a member of hydroxybiphenyls.
9546812	7.265811 15.537477 4.4498253 -11.743686 2.5432804 -12.035809 -8.851707 9.400743 -11.071932 10.822366 17.393547 -12.626581 5.8175673 -2.1245894 -1.140285 -7.164063 5.190598 12.905052 -22.528515 2.4646647 -6.99635 -5.151863 -0.49624342 -21.411572 -9.058329 11.316844 0.6952545 21.153646 -11.87145 -12.437736 1.1326451 -9.357714 -4.966867 10.814646 21.214548 11.764274 -5.327957 24.20285 -2.622376 10.329798 -1.6100016 -15.575229 -4.350404 -7.6569533 -20.695105 2.7673082 -1.8971126 6.3408737 -3.4534302 10.382315 16.443676 8.088011 13.172193 11.202726 8.893489 -14.514399 0.5745654 -1.8425037 -1.774956 -9.870648 -2.2097025 -19.323967 3.009463 25.953892 7.7062287 2.7171152 2.4521883 -3.2253702 11.718689 -7.7305903 3.4655852 -0.6647279 -12.725421 9.535834 -4.164392 4.6915336 -7.687179 16.180243 6.7318034 5.904247 -11.722706 -1.2980168 1.8272429 16.231556 3.1102011 -0.7711883 5.264975 5.935407 25.347876 -15.613002 3.6951118 9.142949 14.204596 -3.5991206 -3.9766042 -2.520086 5.4529724 -1.9684986 11.314712 11.512359 11.502324 8.331221 -10.903208 -2.5062842 -17.61531 8.507382 3.5183976 -0.9425442 8.439853 19.052837 -10.562962 5.1493816 -20.421844 -4.9264374 2.1301658 2.4180968 -9.97064 9.168915 13.188854 17.247126 25.637938 4.2203383 -7.3712354 0.19518843 13.018556 -35.17758 19.745872 25.66032 -2.290696 20.008198 22.640871 -13.696312 -9.703908 10.638864 18.647251 -6.177412 8.116066 4.8959064 27.00035 7.045582 -9.989708 0.794747 1.3244779 9.513757 21.945704 -31.71653 -8.551347 24.865208 -20.171797 1.7838163 5.0125375 0.41038984 -17.809813 4.494433 -8.710427 7.950283 10.373875 22.233604 31.546968 -5.950576 -23.392542 6.678345 -11.545914 -12.867455 17.010742 -0.1845899 12.7175865 19.343197 -11.599809 13.459782 8.7887335 17.190811 -0.8567281 3.2314563 -3.905757 -0.865664 28.64212 9.0075245 -18.775478 -19.010225 1.5029492 3.7557006 -9.303024 0.68022376 15.71624 8.540984 -3.3748593 -0.768611 9.759603 14.104825 5.0191755 26.447582 -0.69173884 -3.3082614 1.0450134 6.354335 7.833533 11.323176 8.318164 4.3486843 -11.739146 -0.85458183 8.170799 6.159532 6.7425895 -10.325558 0.99445957 -2.7531185 2.8020573 2.1622696 -9.371308 0.656724 10.553973 -18.467785 2.0619876 -2.628871 -6.347492 -6.86937 18.961931 -6.259336 -8.216481 14.554257 -12.031923 10.435727 -35.48862 5.061757 -14.169816 -0.48354927 -10.447183 11.173522 6.299429 6.3203425 -8.2080345 -11.095108 3.518564 2.37639 25.241758 -3.4139295 -12.609583 -5.230549 -2.2738922 -2.483227 6.1347427 -5.5818887 5.5896683 6.186018 0.5372046 -2.7579296 -6.3141603 19.77581 14.58501 -0.35781136 -1.3682696 1.981905 6.008412 -6.738979 14.697948 -15.590538 -13.734759 -8.459279 6.816625 -11.104851 -3.5946312 -9.349892 12.948927 -0.0102375075 6.333017 -9.106822 15.2188015 -7.517863 -10.360192 -4.0949883 4.114243 1.5485528 3.5313144 26.941366 -6.2670784 -8.914933 14.557207 -6.92689 -8.930264 1.6907065 -9.053185 -2.192811 17.33483 9.216 4.658571 -8.761691 13.069458 10.946579 14.384965 2.8672192 12.733686 -3.0695343 10.414356 -9.837532 6.153274 1.9589646 4.6846333 9.242387	1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid.
123132024	6.8064413 5.241564 1.1682687 -6.4589486 -6.328607 -5.160321 -6.6783047 0.6389465 -4.1966596 7.5711784 13.669873 -6.1942844 5.594884 7.3511753 4.304383 -5.6737185 8.667969 -1.6634072 -10.228239 3.5800235 -1.2364452 -8.79155 -3.8774173 -6.585227 -7.8418922 1.4850063 6.956291 15.672537 -2.781872 -9.001293 -1.5435112 0.52407575 -1.6343911 4.7336674 12.317526 3.841783 2.5781376 2.1360102 1.0879655 2.4349003 0.101743266 0.89830387 5.282365 -4.724491 -0.30009753 3.396794 0.13713028 -2.5516486 -0.3923827 -0.58737427 8.207497 -1.7606794 1.0545615 3.3761852 0.94809484 2.5567265 -2.4676352 3.0212374 0.21807888 -1.978557 4.9087243 -1.2282898 -2.4637105 7.944877 -2.9161718 1.8373828 2.5475345 2.9918473 3.897538 -7.2534266 4.725248 0.962001 -10.846835 -2.8177629 -2.8488967 -3.721205 -7.498146 7.8160233 5.677962 5.006574 -3.5406618 -2.5461824 -0.93989575 7.6361284 1.2389947 -2.3255584 -4.916232 -4.7973475 6.7893376 -2.727632 0.6558253 -0.3590644 3.2121263 3.0821671 -1.2053423 2.492637 1.7165885 0.40115967 -4.360206 -0.4213649 4.924369 -8.347997 -5.366305 -0.79828393 -0.035412148 4.601299 -2.8727825 -4.4841638 1.9618338 3.2481718 -3.3726099 3.5439494 -7.356687 -7.1061 3.8085072 -5.333356 -2.4668024 4.1908813 4.161268 9.446551 6.1505823 -1.4496566 5.3717675 -1.2591989 5.8007402 -11.690206 8.149113 3.5965447 -2.6989067 5.8055005 1.316246 -1.7377264 -10.434357 3.315123 6.52476 0.7445734 0.94216555 -1.7817868 12.040725 9.086008 -1.8750974 0.50976264 -0.2758069 4.6770554 5.3467417 -14.303846 -6.3862386 5.6740513 -3.0695043 -3.205563 -5.3476663 -0.7090624 -9.064909 3.7385383 5.8529778 -4.7506447 -0.35486495 5.678974 8.6019125 -6.027752 -6.7413874 6.2330637 0.11884445 -4.441617 0.6116173 0.82919663 4.3578014 8.875213 -5.8409195 -1.263417 0.2194241 9.972663 -0.50544816 4.299638 -3.8440607 -0.733799 4.152721 5.953348 -0.77587557 -0.16301271 1.4256222 -0.584424 -8.919553 -1.4388204 -0.059892744 -1.7716398 -9.229984 2.1972387 -1.6985567 0.42969054 5.782795 6.927763 4.2321253 -3.3938656 4.9413486 3.9407957 9.317909 -4.2387347 4.164777 3.3451488 3.0237064 2.072226 1.6491 5.215318 -2.3459055 -1.1967694 4.721999 -4.2354364 5.5916286 -0.19977304 -1.0862793 3.746227 2.828326 -3.3169823 5.783317 -2.118006 0.8672863 -4.245784 1.5406785 1.8709838 3.4486203 2.7253196 -6.877348 1.5792037 -4.4406676 1.2590913 0.6159676 1.3040572 1.0300103 3.8510137 0.58975405 4.8100204 1.3307862 -4.956769 0.8938411 -3.172334 -0.8076121 -4.8839803 -4.1137156 -8.109436 -2.5142279 0.6369939 -2.61612 -1.9497807 -1.8851439 2.7744858 -2.2836642 3.8400877 -4.3990526 1.4543244 2.1829584 2.6756358 -0.8564337 1.1133473 0.24768372 -0.13998684 5.7075763 -1.5322556 -0.5820483 -4.500978 -1.9630337 -3.8380191 -6.286914 -1.1973058 -5.339136 4.6423645 5.557939 1.6912229 4.357312 -1.9031092 -2.1173854 -3.1043348 2.0038586 6.7956357 -2.2261636 1.6457115 0.55694765 5.683084 1.0945661 -2.5065265 -10.866322 5.974595 -2.5692146 0.06731157 0.7567042 -0.3591399 -2.796752 0.85337764 5.4919944 5.859303 4.6504674 1.9430568 4.607024 1.7168798 -3.395442 -7.182527 0.37405404 1.8917171 3.317476 4.11795	All-trans-4-hydroxyretinoate is a hydroxy monocarboxylic acid anion that is the conjugate base of all-trans-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an all-trans-4-hydroxyretinoic acid.
53478294	5.801491 12.767616 5.1001735 -13.256289 -1.1007193 -9.926353 -9.880284 6.2040195 -14.063031 10.827347 18.525476 -12.139442 6.7145934 -2.3147779 -0.2306321 -7.0223475 5.5209794 12.770786 -20.146238 1.2058088 -4.452052 -2.9616508 2.313131 -20.381115 -7.2234855 10.720625 2.065498 20.04238 -10.586459 -11.371434 1.5669249 -10.955948 -6.210686 8.970401 20.801748 12.453794 -4.9967017 22.032293 -1.5426831 11.680681 0.22990865 -17.499313 -3.2262127 -5.9084272 -17.781885 3.0413263 -2.6961737 6.5481405 -4.44135 11.116219 15.420324 9.62298 13.206215 10.568712 6.91771 -13.064632 -0.09411914 -0.27105677 0.118516766 -7.4005585 -1.6479859 -19.397982 -0.3389591 24.379698 8.138156 2.6451628 2.3605769 -2.2038295 10.318692 -11.218585 3.6721623 -2.6729896 -9.366176 7.512942 -4.022182 4.198631 -5.465268 15.47611 6.7155643 4.477889 -10.7846155 -0.036411103 2.8891902 17.456676 4.6200757 -0.47785455 2.4775116 3.9565942 23.218363 -15.523873 5.3247733 8.34048 14.13324 -3.8823423 -1.8470875 -2.4343271 2.1976845 0.7521105 8.1711855 9.990656 9.386389 5.303067 -10.436941 -2.3693724 -17.21301 10.185866 1.2667401 1.1971488 7.9922028 15.922811 -8.694173 5.6181664 -19.45519 -6.8392196 -0.47316545 2.876017 -11.173763 11.630712 12.724855 17.231781 25.062809 3.46124 -0.88393325 -0.23415135 13.606675 -34.031876 16.577496 24.964798 -3.5950418 18.211348 20.78817 -13.992716 -8.462525 7.752731 16.281055 -6.456932 6.651765 3.549902 24.456827 5.9645996 -10.377044 1.1184267 3.0049202 8.3384 19.411474 -30.550537 -8.172869 20.317516 -16.80089 0.3922777 1.5752655 -1.307518 -17.18031 4.8863454 -6.9366236 5.4241123 6.1043344 18.881014 29.880974 -5.2695003 -22.132772 7.8196225 -6.660173 -12.472363 16.467474 1.9425589 8.835498 19.21638 -9.456312 13.955773 6.0200863 15.431682 -2.4818447 5.288807 -3.222969 1.858423 25.186258 8.205117 -19.17865 -17.058552 1.4273386 3.910448 -9.050456 2.0505998 13.877217 6.800559 -5.3908815 -0.23808122 9.488392 14.720105 3.2527199 24.356153 -0.90250605 -2.2656326 2.9460745 6.202695 9.040375 11.288241 10.539318 5.2825103 -6.975032 1.3311589 6.0556846 3.6350038 5.9971876 -11.649738 1.5244153 -4.311373 2.8794048 -0.46203038 -9.384759 2.1230872 12.191402 -18.774534 3.6209877 -4.664005 -4.512038 -9.487018 16.52273 -7.560585 -7.401263 17.087675 -12.013744 9.828476 -34.086052 8.269442 -13.28085 -0.53456277 -10.912165 11.481939 7.653841 4.243483 -6.035981 -11.545789 4.5233274 1.6873318 22.638237 -3.2025495 -13.696403 -6.222663 -3.8154507 -3.5272534 5.4856057 -4.945972 2.8075533 8.108903 -0.1875473 -1.5028834 -7.921394 21.252659 14.928129 0.14838743 -2.8263588 2.0984697 7.278302 -9.175561 16.373615 -10.807087 -14.628978 -8.933834 6.6643786 -10.849422 -3.868164 -8.220185 9.082019 1.81438 6.6155987 -9.154392 15.862388 -6.443882 -10.009934 -5.869673 1.0974414 5.086696 -0.080172345 25.857578 -5.1378884 -3.5590043 15.468306 -8.609038 -12.222153 6.3483977 -7.256014 -0.3478145 16.066996 13.1665325 3.5608635 -8.998927 13.360857 13.370839 12.859704 4.2928295 12.123154 -2.0070696 9.377965 -8.450969 7.9729342 0.50850827 4.0044055 7.016437	1-arachidonoyl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where arachidonoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a 1-arachidonoyl-2-oleoylglycerol. It is an enantiomer of a 2-oleoyl-3-arachidonoyl-sn-glycerol.
72193704	-0.7980188 2.1541333 -2.6885505 0.23022236 -2.8486342 -0.97416735 -0.6230413 1.0649672 1.6104935 1.8910624 1.208935 -2.1758993 -0.48956463 4.4857817 -0.34450787 -0.7567098 2.8834033 -0.43475205 -4.968288 1.1032876 -1.4566368 -3.2576568 -1.8484867 0.4298637 -1.5068727 -1.1045452 -0.27014446 3.032354 0.2132452 -1.8582071 0.3983016 -1.1691377 0.19128823 1.9962757 2.80836 0.1723907 -0.40318963 0.6252949 -1.0128808 -0.35874936 -0.344238 1.3046736 0.985077 -2.2197359 -0.6589066 -3.244594 0.7091991 -1.075475 0.2838423 1.6059742 2.9728694 -0.4452847 1.635097 1.5311956 0.62545377 1.3656069 -1.5106405 -0.725119 -0.4255827 0.57859266 -0.24474835 0.7596069 -1.8649476 1.9641442 -1.1530497 0.9064422 2.8829873 3.695376 1.0082952 0.8884274 0.18938261 0.06535044 -1.4462892 -0.06641343 0.8095988 -2.1982043 -2.9118733 3.7671266 2.6224906 3.394068 -2.2466927 -1.0628273 1.1921909 1.7816329 0.83827496 -0.88848996 0.64100224 -1.716276 3.4535363 -2.6385486 -0.94690466 0.7684959 -0.66456133 1.0508478 -2.1300938 0.8720095 1.7118682 0.5445833 0.7914597 -0.18700828 0.7198113 -2.6934223 -3.4252496 0.37501624 2.1782384 0.68205684 -0.15301847 -1.4073246 -0.5892738 0.702955 -2.2074049 -0.6710193 -0.8046707 -0.9190436 1.9569665 -0.5167955 -0.023995444 -1.8395662 2.3554924 1.923925 0.58874524 -0.26211938 -2.480879 -1.5665467 1.3798249 -2.803953 3.1587284 0.3014216 -1.1146984 2.2673564 2.1557941 -0.72152305 -3.4728727 1.1919036 5.222606 0.41234607 2.145282 1.0950375 1.9208578 4.0227165 -0.67141783 -1.3681254 -1.3912408 2.0312724 3.2520406 -0.48797217 -1.4747142 2.3725226 -3.4323733 -1.1046295 1.2675827 -0.30982023 -5.903725 1.9771159 0.23097199 -1.5859957 3.2746015 1.2755768 -0.37735534 -2.8585174 -0.80184263 1.921498 -1.708804 -0.80543983 0.83669114 -1.1898246 4.406007 2.2886431 -2.1253734 -2.0300732 -0.4163151 1.5617497 1.2111373 -0.8350502 -1.0134981 -1.5529313 1.5147514 0.84969956 0.7823437 2.2131488 -0.31724185 0.12107083 -1.9424804 -1.4203713 0.4136836 -1.8796673 -2.4511378 1.8273637 1.5597011 -0.8436456 0.67913496 2.1201985 0.95357305 0.27055347 -1.0572605 -0.09164658 2.0499384 -0.7145822 0.09024507 1.3341496 -0.60921705 -3.5857499 0.9123696 3.5846074 0.30734366 0.5480429 -0.17225099 -2.4701614 1.4774011 0.3373168 1.1872311 1.8220764 0.8126043 -0.7703049 0.39544043 0.7525783 0.44446206 0.3632414 -0.4055859 0.10560717 0.26392785 -2.1636498 -0.14434758 1.0577682 -2.7017963 -1.5229733 -0.13373865 -1.3924611 -0.48192418 -1.0525112 1.4598813 1.2596233 2.488501 -0.96513295 -0.5189985 -0.21982619 0.82835233 -0.56781894 0.13987856 -2.3188934 -1.3564491 -3.499705 -2.6651595 -0.29896113 0.38668996 -1.3293772 1.880188 -0.31419706 -0.7466338 -2.641904 2.77642 2.1535292 -0.6980573 1.805809 0.42511293 1.3048395 2.3882372 -2.3656685 0.15390795 -0.2509146 -1.1193596 -1.3453393 -2.3883793 -0.8916892 -2.643792 0.3325866 1.3349227 -0.12154202 1.1447886 0.7664641 0.15125266 -1.3218157 -0.14628929 1.8205662 1.2298791 -0.51680785 1.3495989 1.7786038 0.781824 -1.4282157 -5.542755 -1.9208182 -1.5827887 2.8596866 1.5016687 -2.4732447 -2.774685 -0.07749313 3.5001435 1.4463654 -0.9289084 -0.93501073 4.066328 0.101897836 0.3358071 -3.1275353 1.7574302 -1.4391344 -1.0561383 3.3159323	2-methyl-5-methylenefuran-3,4-dione is an alpha-diketone that is the 3,4-diketo derivative of 2-methyl-5-methylenefuran. It is a member of furans and an alpha-diketone. It is a tautomer of a 4-hydroxy-5-methyl-2-methylenefuran-3-one.
25200961	-6.2616954 12.246153 6.031782 -2.2256532 0.7071772 -33.238438 -3.9210112 1.2517484 16.653088 4.7683806 6.5302725 -16.230965 -13.078408 22.217424 13.849748 -3.0543995 12.031128 -10.114364 -43.186882 19.461435 -10.315099 -23.17737 -11.636224 -12.391257 -10.462245 3.7928073 -0.10167707 14.046136 -0.053404756 -8.637824 2.8678768 -1.0829092 9.517797 14.024864 22.239304 4.4985147 -6.586099 14.10059 5.026737 -2.7518923 -15.628946 4.314184 -5.30012 -6.3810368 1.6344945 -1.4546084 7.2720137 3.5783434 2.7990074 32.063046 13.920583 -3.833731 14.080602 4.395514 16.818497 3.3437912 -10.890246 7.2028904 -6.491071 -3.291831 -0.45326608 -11.857888 -2.8708963 6.526148 -6.355972 -2.2942586 5.4750175 6.9496083 -4.5224347 -5.668345 5.6432357 4.140159 -9.742181 6.6047683 -2.0261822 -11.5840645 -25.915869 26.402004 6.592806 9.759482 -7.834076 -14.637739 -5.2625723 2.983148 7.544469 -2.0141244 10.294596 0.7946016 18.890507 -10.285098 -2.9624145 -9.290142 -2.105324 0.91532135 3.0235097 -6.0123644 11.8599 5.748646 -4.0451846 -2.9986968 10.402308 -8.827935 -23.357576 -2.3329706 17.067013 7.4181466 -0.530343 -0.3169011 6.0668907 2.8195872 -12.803366 6.4960384 4.4672923 -3.9472494 26.495388 -15.668765 -6.7418404 3.4192681 16.476934 16.636744 18.473444 3.736926 -20.845476 -7.534484 14.276217 -30.514196 22.928593 15.079343 -22.012768 10.5818615 0.22659953 5.9375553 -21.123276 17.011147 38.61375 13.279079 6.3069024 -9.171783 21.54715 24.787241 -15.326178 -2.253898 3.7069776 9.640083 37.859 -14.836556 -12.462475 18.51127 -20.798101 4.223024 22.273417 0.85329413 -26.780954 6.2274704 -5.213671 12.6089735 28.373732 11.819443 22.575476 -13.804971 -22.940985 2.6947367 -12.185591 -4.314027 18.16664 -5.767015 44.645084 12.19412 -11.084231 -3.6323075 9.23158 14.712782 16.787855 -8.20713 -0.56506544 1.6912565 19.21812 15.330637 -6.9902925 3.314081 -11.084508 0.0979698 -21.431992 -3.9262187 5.5632496 -7.623493 -0.11802018 -6.4623723 2.8291597 -0.6620725 12.867011 4.5639973 3.8726277 10.033614 -7.129383 9.225639 4.998896 -0.8890811 0.3231727 -0.8246695 4.6028967 -8.397524 9.894126 17.88884 5.1419234 -1.6223633 -7.7781277 -1.4957713 3.2115839 11.548946 0.7854786 4.11375 -10.270908 -4.3395295 -1.6877233 10.275398 -3.0613296 6.61791 5.682326 -12.4731655 -0.62428737 -11.513304 -5.7282653 9.355197 -9.309341 -14.486889 -2.8516593 -1.457514 9.101794 -2.4240413 3.8841424 11.816066 7.607024 0.5063529 -9.01927 -0.8954549 12.674503 1.152369 -15.854517 -9.00085 -4.619977 -11.719519 -7.6572905 -1.1381165 13.808312 1.7050554 5.456384 -9.207754 -5.6088705 -0.21208358 5.305261 10.957655 -3.1066518 7.1888385 5.8759117 10.273404 2.2269547 -23.854017 -7.1422844 -2.5580342 -9.981418 -12.445054 -0.786382 5.9186954 -6.20777 -5.4407396 7.993768 5.011544 10.746986 3.789353 5.1015387 -1.5801051 -0.4045467 12.643647 29.540108 17.880774 4.0145407 -3.711788 11.095728 5.577153 -6.8758793 -12.333679 -3.6183517 5.4110484 19.176304 -15.304181 -4.157056 -6.789134 23.197292 7.1474385 3.5695214 -4.8507633 29.074724 -4.417992 9.487702 -20.592842 -0.25271294 -7.578021 11.8224945 9.005694	Delphinidin 3,3',5-tri-O-beta-D-glucoside betaine is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3,3',5-tri-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin 3,3',5-tri-O-glucoside.
54675773	-1.7804408 2.5193727 -2.008227 -1.6783361 -1.8896122 -4.86836 -0.42117244 3.6425304 1.7646453 -0.37407932 0.8382133 -4.8637652 1.174386 5.5841384 1.6389496 -1.3498161 3.443418 0.46179187 -7.277115 3.4058125 -3.219349 -5.171826 -0.55597025 -6.220599 -0.2957458 -0.3933873 1.2493169 4.2894526 -2.9913197 -3.0751793 -1.8534374 -1.5100673 3.5949311 5.333752 1.8796642 5.045391 0.2780857 3.2317848 0.24766573 2.0845225 -1.0619643 0.8046938 0.03879346 -4.1348615 -2.6716611 0.7974494 2.5803895 0.20343801 0.03659168 3.1959217 3.569388 -0.08704664 1.2212214 4.9052753 0.46549302 -0.44168162 -1.8341244 -2.7265863 -1.2253809 -0.7569973 -1.3058667 -2.0516205 0.56653494 3.2456293 -2.6983206 0.8995334 0.9934207 3.3143022 0.6360694 1.3329136 3.630198 1.2953055 -3.0383737 -1.410877 -2.1551085 -3.4511864 -3.9576128 3.9784522 4.393472 4.644807 -0.82215255 -5.1855855 0.6555992 1.828 0.5429498 -1.3156095 -1.1193211 2.248432 3.3619199 -2.1965218 -1.6244609 0.25986248 1.196116 1.880064 -0.099397935 1.4100344 1.0645086 -1.4490279 -3.0788696 -0.076271996 0.39256072 -3.0179844 -5.8271565 -2.369643 1.4050364 -0.094334714 -0.27783924 -1.0810663 -0.264297 0.80748063 -1.3677706 -1.2944424 -3.1194153 -1.6994916 2.3903594 -2.5436704 2.5242093 0.48207122 1.4047366 5.7382603 2.742899 0.21055318 -5.1554766 -3.1924088 3.1410427 -3.11444 5.1799145 2.583541 -1.3807471 2.1472332 3.7322202 0.7232757 -6.4340343 1.0860093 8.043073 2.1282382 0.5231426 0.06002046 8.400426 5.6038465 -2.0868511 -1.9086647 -1.024876 3.9626818 6.2887044 -5.5555906 -2.5052366 2.705994 -3.9268532 1.5324007 3.075991 -0.7442547 -10.121144 0.30125937 -1.0166442 0.48051363 6.9640408 2.0530527 2.7392466 -4.1092234 -4.8943853 1.2105038 -2.731841 -2.7551477 3.2990441 -4.851446 7.3835855 3.408417 -2.9033802 -0.45110288 0.19113588 0.81331944 4.1530633 -1.0906154 0.50231403 -0.5801444 5.7713947 3.0616906 -1.6746173 0.7923364 3.4319632 -3.0875905 -5.161654 -0.10542618 4.1627536 -1.7100041 -3.7121089 1.9446195 0.93972045 0.8311275 5.9697475 3.246818 0.9734665 -0.97182596 -3.932848 0.8353327 3.091805 -0.50523764 -0.4974544 -2.1141808 -2.6664114 -3.3772147 1.946574 3.9729116 -2.0356977 0.3310183 2.2818904 -1.4108816 3.6864543 2.4558184 0.54059285 4.1157136 1.2431173 -0.4895318 5.457501 -1.0259335 -2.50103 -0.01986246 2.1692579 -1.3219802 -0.7194257 -1.5669488 -5.4737463 2.0549138 -6.541581 -1.4399191 1.4764128 -0.064851016 -0.5845994 -3.2167943 1.0420539 3.706502 -1.3788289 -2.1309876 -1.37823 0.11646563 2.0432472 0.24950606 -0.07622254 -0.52344173 1.4302951 -3.3243434 -3.586665 0.08924639 1.1085224 -3.342454 2.8650417 0.5351661 -1.507702 0.50563854 5.165761 1.9984525 -0.5840387 1.552748 -2.1850946 -0.43635577 3.9171698 -4.790912 0.3762878 -3.2331147 0.41609654 -5.108023 -3.3373644 1.9626698 -4.3619018 1.2174325 1.7477844 -0.7087112 1.6277831 -0.41494375 0.7590564 0.9610804 2.5999408 5.954656 3.6157541 0.35651577 0.29545587 1.0251861 -0.784845 -1.8134935 -5.0249066 -1.5058768 -0.83480155 0.70689964 3.6324756 -2.9611664 0.9966125 -0.15219176 4.4195433 -0.308243 3.060929 -1.3488741 4.9418416 -1.9234884 -0.060815312 -3.5283706 1.3058859 -1.9146972 3.6622417 3.1780026	5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid is a pyridone that is 6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 2-carboxyethyl group at position 5. It is an oxo dicarboxylic acid, a pyridone and a monohydroxypyridine. It derives from a picolinic acid. It is a conjugate acid of a 5-(2'-carboxyethyl)-4,6-dihydroxypicolinate.
132282115	0.48713976 2.6004887 0.67665124 -1.8178916 -0.6885701 -7.2046914 -0.1979003 1.5196278 3.0656118 2.5787544 0.39950278 -2.5419858 -2.975998 2.2763624 1.0319669 -0.0009090081 3.953915 -1.7725452 -10.885604 4.8271375 -3.395598 -9.00749 -3.948665 -4.7140436 -3.9563096 1.8800558 1.2004476 5.784084 -0.79826474 -4.2651825 -0.3383835 -2.0622728 1.1278362 4.751722 7.0407534 2.5611682 -1.7797999 7.195574 -0.9939557 2.220054 -5.7348704 1.3284886 1.1229026 -0.03003344 -3.2233987 -0.018830933 0.31844008 1.1476593 -0.33958596 7.7710786 3.674914 -1.5111749 4.2700033 0.9565611 5.2337003 0.7215894 -0.92975795 2.839907 -0.47354147 -0.54242945 0.781984 -3.760908 0.8090379 5.322664 -2.550287 -0.93735296 2.0183644 1.9703498 1.8863144 -3.0599644 1.3838223 3.438333 -5.7707906 2.734184 0.04021597 -2.96212 -7.741641 5.150366 0.91217864 3.0093272 -5.7956023 -4.6146383 -0.9339885 2.6367233 3.2057827 -2.8758004 1.3206532 1.2849885 5.091682 -2.723954 -0.9236962 1.4063597 1.5238931 1.9265269 -1.600424 -0.80517244 2.8722794 -1.6652358 0.39738274 -2.1246498 3.8116763 -1.0785763 -5.2205973 -2.6705084 2.077362 2.3863978 -2.7551458 -2.2545092 -0.11630008 5.011963 -4.1368675 0.6882121 -1.1176782 -0.27547598 5.2553964 -3.334031 -0.39812368 3.285381 3.3724332 3.8526113 4.2267203 0.966979 -4.9096107 -2.858266 2.5761464 -10.065433 7.982717 4.3561273 -5.590367 3.885414 2.1939423 -0.11366634 -7.553361 6.9558377 8.9283085 2.0623302 2.207205 0.44767687 9.114391 6.449237 -3.3730423 0.1630516 -0.8283174 3.4330623 8.354189 -5.8339257 -4.4878516 8.021911 -5.6089063 1.9521583 3.4017887 2.0250032 -4.9778256 0.48280603 -1.3901815 2.8669367 8.587864 5.259113 9.527906 -3.6114473 -10.782038 0.708662 -3.7885919 -1.8102682 1.3670585 -2.2758236 10.9332695 5.5412045 -6.2457376 1.0856382 3.798892 5.5927486 3.1231701 0.047974892 -1.3270631 -0.18384327 8.5116205 6.461501 -2.9115798 -2.5970438 -0.7974757 -0.35883266 -6.7132783 1.1682358 2.980445 0.31155068 -2.0862856 -2.2189226 0.72626424 1.5199277 5.1041117 5.371524 1.9358865 0.07550751 -0.3422169 2.586863 2.7765923 2.332261 1.9893166 0.79198074 -3.097129 -0.06616648 3.3962 6.4431515 1.6664982 -1.5465533 -0.4241241 0.25411165 -0.2716677 3.805341 1.1260657 -1.0799395 -2.4432623 -4.133654 0.5900991 3.0971668 -1.9422547 -2.4759767 2.2109184 -1.8952696 -0.9922255 2.7813427 -2.7185838 4.8288493 -5.3672237 -1.9922273 -4.3772607 3.004464 -0.17373201 0.71454686 1.8904417 1.0368313 -0.784938 -1.3347318 -1.0808415 0.9785596 6.6078916 -0.14812964 -6.319113 -3.5390186 -0.5858942 -0.13970506 -1.4477578 0.46514568 3.6884463 -1.091387 0.80301154 -1.2367668 -1.8262055 -1.5645937 4.7161527 1.6852636 -2.8337202 1.7720162 1.5870756 1.8646069 3.7670116 -5.757378 -2.486457 -0.4553568 -2.5922284 -4.402316 -0.32727477 -1.1030663 1.1710049 -1.0500749 2.8487697 -0.6648984 3.9187179 -2.0859733 -1.4639245 0.67784995 3.1466715 1.0990704 5.8341446 5.1667166 -1.8865354 -3.9654496 0.08845574 1.0458541 -2.0254228 -0.80572987 2.0808372 -0.7271658 2.8696399 -4.1872296 -1.5961863 -2.543338 6.1106215 0.50726295 3.330593 -3.3200922 7.8764296 -1.6617084 1.104777 -7.678038 0.849282 -1.4431388 3.7341554 4.053078	Bkos#9 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 5-hydroxy-3-oxopentanoic acid with ascarylopyranose (the alpha anomer). It is an omega-hydroxy fatty acid ascaroside and a 3-oxo monocarboxylic acid. It is a conjugate acid of a bkos#9(1-).
70679163	5.3690634 10.077627 3.6821923 -16.082436 7.6465883 -13.672485 -4.470863 13.162211 -10.739358 6.555916 14.076651 -21.219582 0.96913004 -1.1495013 -3.0762866 -9.961532 -7.315402 8.588392 -24.054583 0.7583232 -15.740779 -13.081754 -3.3017938 -26.708553 -9.315339 18.71516 1.0731337 19.854872 -12.946483 -15.354855 2.4880915 -12.053847 -3.5388014 13.553043 16.77592 14.7292185 -11.436967 32.219166 -7.5342 15.360523 -7.1587663 -19.124159 -4.19765 -6.101974 -24.43159 0.54596454 -1.7739967 5.5960407 -0.85605395 12.436512 18.065155 5.2491627 14.550953 9.538182 14.499353 -16.478786 5.39379 -1.7643607 -1.6824138 -9.784983 -3.1533864 -25.119644 8.463575 27.103088 11.068088 2.7172997 1.2235309 -3.1241708 5.7490478 -5.781712 -1.7748725 0.074545026 -12.743188 13.29777 -4.6981497 2.626689 -7.3857107 11.276404 3.18588 7.2102094 -15.36433 -4.030745 -0.12920198 14.074027 4.328538 -3.730645 12.08055 8.564205 28.685621 -9.810981 1.1751888 11.782875 12.567956 -3.8087826 -0.36790055 2.6603322 5.5130177 0.9604971 10.269613 18.361721 13.101163 11.945645 -9.592073 -2.1138291 -19.340107 7.3232913 1.2439243 2.2390378 9.063468 22.43355 -14.225907 7.658165 -20.413687 -2.870695 7.992865 1.1445714 -3.604322 8.3570595 12.643548 21.07802 25.917887 9.03591 -20.17485 1.4879433 7.6767855 -36.18095 20.243864 28.126406 2.1208923 14.679645 25.98678 -14.345271 -10.985549 10.144711 14.831253 -5.019584 10.189896 5.523039 32.581837 -2.4968934 -15.372965 2.498552 1.5787657 12.029422 27.185442 -33.298798 -7.93587 25.616184 -19.19339 2.2101314 8.913096 -0.93780446 -20.121017 7.253292 -11.3237915 8.702322 11.5817995 24.250948 32.58392 -2.0626554 -19.255386 7.229904 -15.525067 -17.88042 17.923977 1.2943162 13.770103 19.909569 -9.929692 15.971177 10.763337 24.049994 -1.5546182 1.4201717 -6.481612 -3.913759 34.83816 14.144283 -27.138388 -32.470806 3.02765 4.13718 -11.454972 -0.33707497 16.703485 10.262024 -5.94235 3.3469648 11.201847 20.901222 9.7792 29.761026 -6.8983746 -4.6628375 -1.1860484 1.8306881 0.44575307 15.748652 9.291582 2.6459033 -16.05046 -2.4539232 8.288748 8.03172 7.2363214 -14.218793 1.5426402 0.5571552 3.2614834 2.8108401 -6.8673754 -4.762857 7.111186 -16.761662 -3.991623 1.845067 -14.993327 1.6346416 21.051222 -7.7496047 -7.8342524 10.881563 -10.44403 7.473525 -37.883095 0.36852622 -11.863223 0.6386766 -13.496019 17.703712 1.4333742 6.9585404 -13.98066 -10.397388 5.784865 -1.3716881 23.605661 0.73255855 -10.48971 2.22324 -2.137833 -4.870614 8.928222 -8.17836 12.011258 7.83743 3.27727 -5.704986 -7.350777 14.864529 11.317401 1.9413072 0.865352 6.623212 1.345742 -5.618868 11.455481 -15.929482 -14.307887 -8.13726 6.3285975 -12.058491 -1.8098339 -10.105962 16.429852 0.36411512 2.539074 -13.362495 17.338343 -8.374939 -10.824622 -7.834731 3.5985274 3.2801516 7.9482203 23.690042 -7.552779 -11.246283 14.168216 -9.292247 -8.615148 -4.288856 -8.365359 -2.8937302 21.349348 6.72775 3.3580115 -0.23990072 13.816861 10.0412855 20.577866 6.9242544 14.595234 -6.1479974 7.9268804 -19.137753 4.87919 4.1167417 10.59129 12.839105	N-hexacosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
12221355	0.28402624 2.2613082 -1.6966729 -1.8507942 0.68928325 -2.640558 -2.8322535 1.8207493 -2.978951 1.9369576 1.5006499 -2.7772563 0.1309062 4.456304 1.1662612 0.31425714 2.376683 -0.21659058 -4.34079 2.1613529 -3.7240598 -0.12854154 -1.117161 -3.6021836 -0.2695647 0.059353624 -0.9746938 5.2644863 -0.032317325 -0.58036894 -0.018748466 0.6302933 1.5700412 1.636111 1.071047 0.51356494 0.78138834 0.99532694 -0.75290966 -0.70010185 -2.2283683 0.62667054 1.9259634 -1.4094025 -0.7492628 -1.9798878 4.0736694 -1.5794663 -1.0626252 2.0054173 2.9594505 -0.12952033 1.8385605 1.6229988 -0.96494406 -0.014147937 -1.6156799 -1.4917469 -2.2267215 -0.097950965 -0.39050993 0.5582374 -0.747668 0.34769273 -0.32022655 0.95359516 -0.14535959 -1.0827954 0.0008170754 1.2430435 -0.84004784 1.6465329 0.33301064 0.5269252 -0.16116202 -1.3340672 -1.1307634 2.8946228 4.4278903 1.3990376 0.7307392 -2.01284 0.22716373 -0.14867523 -0.06258452 -2.6262078 1.4281945 -1.8759357 4.2022133 -1.6979281 0.43499875 -4.2527556 -1.1001287 -0.2850802 -0.16812836 1.5936089 -0.89724994 -0.8235787 -2.2028997 -0.015845038 -0.5737252 -2.5451941 -3.7735562 -1.4950252 3.411964 1.2761669 -1.4465888 -2.190165 0.034798153 2.1038394 -2.595901 -1.6676896 -0.29818305 -0.9694416 3.830547 -3.0088913 2.0333865 0.085449696 2.0787258 2.688202 0.14396541 -0.56257576 -2.857653 -0.57016593 3.8611443 -3.6866355 2.3169076 2.4758406 -0.76547146 1.9432335 2.2503405 -0.33501315 -4.689314 0.6084511 3.2801993 2.1253707 0.2945648 -2.1189585 0.9351343 2.4566057 -1.6362692 -0.25655594 0.39897108 2.446165 3.2584329 -1.4703375 -0.9112352 2.5710232 -4.295904 1.2566133 2.5751307 -2.173467 -5.282212 0.5995712 0.16149491 -1.110959 2.1579685 -0.069018066 -0.4727402 -2.9233773 -0.42910546 -1.0661486 -2.364646 -1.2218959 0.012506112 -1.7974172 3.8886213 0.8955002 -0.48001584 -2.1070943 -1.3022077 -1.0003 3.6731806 -2.0482826 1.9070027 -2.290193 0.20686334 -0.35821548 -2.3282151 1.6937878 3.1592045 0.847028 -1.6850723 -1.0648992 2.45834 -0.2655473 -1.8238057 -0.6055085 -0.45256823 0.16731393 3.8457913 -1.341579 0.4449764 -1.5511218 -3.280686 -0.47183332 1.6022859 -0.57554775 -0.41333136 0.35330135 2.0578313 -4.0932274 2.151462 1.2762487 2.2318833 1.5805304 -1.1018174 -0.69491327 2.2547598 2.5414069 -1.9838389 3.5244412 0.13420573 0.4657811 3.1870997 1.2062006 -0.40425473 0.16684073 -0.894611 -1.1945419 3.3808575 -5.036732 -2.7427018 -1.0333267 -1.7089988 -0.4317333 2.3214345 -2.0694947 0.9216068 -1.1177115 0.7325676 2.4025326 2.4440796 -0.0020096302 -1.044129 0.2803085 -1.437736 1.0825148 1.3476052 -0.6772237 0.1699252 -3.8011863 -1.6179018 1.2673979 -1.5182258 -0.8802659 1.5944669 1.2561108 -2.0115542 1.0838119 1.2133733 2.8302267 3.0365608 0.58353597 -2.5625856 1.8605336 2.5096092 -3.9142246 0.70609224 -2.3565228 -2.0980005 0.015152514 -2.232552 0.70792484 -5.26835 -0.82156456 -1.2821876 0.30963013 1.2533385 2.2692773 0.6990565 -1.6879724 -0.07489854 4.527283 6.031969 -3.2114902 1.0340854 1.6092638 -0.802513 -1.4081619 -4.877638 -5.3695707 -3.2663102 2.077652 0.171499 -3.5836778 0.119774014 -2.1435838 3.1526766 -0.31172043 -0.16150855 0.10075264 5.0083294 -1.8282416 1.2500006 -3.2733312 1.4550508 0.026880965 0.5730583 2.5090618	1-bromo-4-cyclopropylbenzene is a member of the class of bromobenzenes that is bromobenzene substituted by a cyclopropyl group at position 4. It has a role as a metabolite. It is a member of bromobenzenes and a member of cyclopropanes.
10260428	-5.9605937 17.738451 9.902815 -0.94619286 1.6415846 -47.829605 5.3660035 -1.722317 29.455822 9.901095 -2.147421 -12.240106 -24.47647 18.742195 13.117419 -6.556505 13.38026 -20.438257 -58.427834 27.344238 -13.9496565 -35.080933 -26.221376 -11.231934 -22.395285 5.9363036 4.743023 14.457435 4.2841234 -13.271667 5.74155 -3.797739 7.021299 20.78646 42.062054 -1.3917203 -12.530428 24.187426 4.776691 -0.43647 -27.453371 8.604624 -5.459173 2.510294 -6.5239487 0.22131479 -2.7254503 16.875872 -1.9028932 50.545208 16.444328 -7.6501913 24.05361 1.9999583 36.438633 1.1931401 -10.210846 23.044146 -9.536121 -4.60055 9.617683 -17.735115 1.2727662 13.492346 -13.913398 -1.349629 9.555366 10.716038 -2.5094254 -19.225842 1.1810917 10.98913 -22.929104 11.314628 1.0223856 -16.286245 -40.12084 27.788101 -2.5952702 5.8136387 -21.228434 -16.618055 -12.255401 6.6187077 12.683955 -4.4897676 22.060644 5.9005213 18.043552 -8.758444 -2.6184022 -1.4127072 -1.6738852 6.3232803 -3.7387056 -12.819439 19.560495 8.057259 1.1415305 -9.059534 22.935398 -2.437288 -32.477753 -0.64762604 23.187933 11.15492 -1.7647264 4.096053 3.9190226 10.349961 -17.265701 15.894995 11.241183 -5.516341 35.16685 -23.155478 -10.647326 11.737329 24.996004 18.914986 23.036024 8.476731 -28.040266 -8.667553 14.698587 -47.36367 37.98542 18.253944 -30.570179 18.497223 -0.88618183 8.824425 -28.285034 38.76883 51.234173 11.719763 13.207199 -8.510905 34.848595 32.816032 -20.96174 0.041033186 9.625734 9.361295 52.22416 -15.909521 -19.172125 38.002956 -30.69256 5.815257 22.090525 10.277694 -22.34467 8.846695 -0.95169246 14.58657 44.08112 23.564241 46.23309 -10.585824 -42.866936 3.1725318 -19.856867 -0.63693094 13.913319 -5.714112 67.719955 17.644062 -25.1728 -0.9177058 19.19981 27.07143 18.884398 -6.0562935 -7.8961115 2.2488432 28.706831 28.547186 -6.754565 -3.739843 -26.873896 5.7868013 -23.50309 -0.17079577 2.1796079 -10.010859 8.284472 -20.01443 8.245948 -2.8862672 14.9243145 12.922609 5.434335 16.973316 2.2677443 17.730963 3.719444 1.9534401 4.8824725 5.620252 3.7297873 -2.8677516 13.445667 32.320656 13.498683 -2.1486664 -7.166435 1.8604091 -1.1322803 19.861523 5.03505 -6.2928143 -19.351784 -10.122228 -13.292523 19.567286 -4.16392 1.3255502 11.005726 -15.719366 -6.188368 -4.2749968 0.13963448 22.70016 -9.340643 -24.15217 -23.356298 6.590381 12.390338 10.61101 0.9161341 6.272707 7.9283204 4.6541257 -6.601685 2.724467 26.944828 -2.0006547 -33.24138 -14.810172 -8.996693 -4.2046747 -1.9278443 -4.7870555 20.664124 6.777028 3.8213656 -17.201702 -5.755185 -5.8723917 7.9788046 7.7116547 -16.459145 14.086953 17.02005 20.709173 -0.34104303 -35.572742 -16.044863 10.106281 -18.655169 -14.74046 6.512386 -2.4664235 4.8726015 -10.103358 17.188652 12.420909 23.391893 -4.0548825 2.7484312 1.0691596 1.9629775 1.5032694 36.992207 33.98794 -3.275771 -16.419493 17.090387 15.320569 2.0710266 -8.255124 4.7039165 0.7366468 23.529844 -21.30297 -14.929846 -10.813809 29.525774 8.657136 9.621713 -13.504596 41.316383 -3.4674997 10.574886 -34.463886 -5.5448875 -9.804895 19.351782 8.637522	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp is an amino hexasaccharide consisting of alpha-L-fucose, beta-D-galactose, N-acetyl-alpha-D-galactosamine, alpha-D-galactose, beta-D-galactose and beta-D-glucose residues joined in sequence with (1->2)-, (1->3)-, (1->3)-, (1->4)- and (1->4)-linkages, respectively. It has a role as an epitope. It is a galactosamine oligosaccharide and an amino hexasaccharide.
6537200	-3.23861 2.9234266 1.756211 0.44003043 2.126748 -13.975162 -0.61962277 -0.7192075 3.6229463 6.003371 1.4966823 -7.4425993 -3.6155736 5.7176046 5.8795195 -2.9079983 2.3602712 -5.425776 -17.900244 8.427512 -6.5542464 -7.7875047 -6.6647677 -8.334784 -4.600803 3.6440163 0.64148927 7.4233084 -5.438073 -6.4227424 -3.0462236 -1.5696139 0.8896121 9.849358 9.751716 2.7475114 -7.9173594 9.996044 1.1417502 2.3598573 -4.91674 -0.73542273 1.104817 6.8159037 -6.572353 -1.4751458 2.8752508 1.7913264 -2.0802035 13.1830225 5.21085 0.3182853 9.057087 3.8426135 9.437821 0.080249265 -4.519089 5.258373 -1.3519852 -3.2681265 1.7446356 -9.022307 1.0439144 7.533465 -5.43819 -0.22426437 0.24259013 2.1465468 -1.9768354 -2.408338 2.5737484 1.9437965 -5.401499 1.959789 -1.5478433 -5.19918 -11.321073 6.5092607 0.27579078 3.215468 -4.2789207 -3.871869 -2.706397 5.6850176 1.3256242 -1.4547012 1.7557342 3.108851 5.705553 -1.7994981 -0.6705663 1.9228185 -0.31371707 4.0821524 0.9944509 -3.6716502 6.212819 -1.0350937 0.9845672 1.3006184 1.0911038 4.03078 -7.8978233 1.9138981 3.7268505 2.1338124 -0.38860965 1.795161 2.512823 5.734559 -8.49678 3.755338 -1.0323472 -2.9121997 4.0902014 -4.794232 -0.65298516 3.5775995 5.518782 8.972471 7.391763 3.1263995 -7.1048603 -5.0585914 5.812926 -10.905499 12.173706 4.2023377 -5.4417706 6.857165 3.779445 0.10787502 -4.6943216 11.052185 8.533974 -0.47576964 3.5060806 -1.9365993 9.8015175 6.9757547 -7.889875 0.9002578 2.9093397 3.8663588 18.398726 -3.87349 -6.5646377 10.315476 -8.928636 2.0859568 5.656867 -1.054886 -3.9052782 1.6122016 -0.6955002 3.697097 7.523897 6.2468553 13.755 -2.9258242 -13.03418 1.8555232 -6.789807 -0.848473 4.3424964 -1.7389921 15.722541 6.9469647 -6.4288354 0.489706 5.15494 7.8041153 4.040442 -0.16678062 -1.924329 1.5940477 12.866776 9.8613405 -4.4114246 -5.5880656 -3.2269998 3.7074442 -4.3541474 -0.24023125 3.5654852 1.6082399 -0.66030777 -5.669018 4.6144533 2.1201348 7.101117 6.603933 1.9953535 2.7120428 -2.0511212 3.5505002 1.3306544 2.5707695 3.3164856 -1.2418238 -3.0841165 -6.073193 6.2114434 8.549341 2.1842618 -1.2171961 -1.2320487 -0.3995882 2.7073429 4.3346863 -2.5520678 0.121911675 -2.4396725 -2.5796592 0.30319878 6.6648107 -4.128812 0.45944765 3.3026078 -5.5556984 -4.1664667 -0.07030297 -1.9845546 6.1357975 -9.1960125 -5.1479354 -4.4195766 2.565103 1.7528837 4.3234386 2.759603 4.3354373 -0.2954926 0.8160236 -2.3994353 0.7188369 8.717845 -0.15100937 -8.86801 -2.9563327 0.10732238 -3.5226705 2.113311 -2.1834393 2.6172974 1.611352 6.0068593 -8.218046 -3.4737382 0.8944166 2.7931328 3.4777284 -2.3761077 2.8894894 2.1375985 3.27443 3.4293509 -11.557056 -5.5171075 0.22122398 -0.6025778 -5.704244 -1.8810899 -3.4221463 0.56515515 -3.598835 6.0910883 3.1852643 8.205854 1.8118038 -1.6584871 -3.2482715 2.4181578 8.515766 10.755733 6.1812706 0.30860978 -4.5060234 5.4344153 -2.7771978 -4.169675 -3.6989121 -2.5005195 1.8710423 11.024926 -5.0144944 0.95859075 -1.4925159 10.779715 5.5900183 9.476068 -3.194447 11.191774 -1.7168463 2.2739902 -7.830083 0.06595872 0.0056913197 8.934498 2.0085917	Glucoerucin is a thia-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-(methylsulfanyl)-N-(sulfooxy)pentanimidoyl group attached to the anomeric sulfur. It is a thia-alkylglucosinolic acid and an organic sulfide. It is a conjugate acid of a glucoerucin(1-).
24500	-0.08677629 0.0851403 0.79041773 -0.21057835 -2.172552 -1.7747281 1.5245122 0.420245 -0.6386268 2.2334785 4.2644057 -1.3759377 0.6056074 -0.711694 1.7015346 -2.420978 -1.0869566 -1.0790688 -3.1173744 1.3492332 -2.6984916 -2.1905985 -1.6693115 0.46008876 -1.7502896 0.3678555 -0.98943174 -1.037462 -0.40643385 -2.2174065 -1.5765738 -1.0669514 1.0373102 1.5555468 1.5356699 1.0252736 -0.7960721 -0.44488007 1.6993257 2.754156 -1.4585444 -1.4887754 -1.108069 0.79658955 0.4761807 2.785378 2.288462 -1.3255998 -4.2183123 -1.1986383 3.9436066 -0.18070577 1.4087569 2.2697952 2.1976886 1.9720813 -0.38918397 0.7285063 -1.2788811 0.049067676 2.4125226 -0.88971907 0.57099855 -1.3902773 -0.88646466 1.70752 1.4284512 0.77939767 -1.5827402 -0.39910477 0.83977264 -0.16565403 -3.2010727 -0.44056633 -1.7338034 -1.3724121 -0.641343 -2.0698593 1.1374419 0.121150464 -0.93328506 -2.209151 -2.5335262 0.99213505 -0.24235268 -1.612714 -0.087437004 1.894539 0.5677973 2.5234761 0.41247392 -1.0825369 -1.7795486 0.66525614 -0.86381674 1.4521445 3.6496074 -0.9855088 -0.3136053 0.13226235 2.1009207 -0.11780752 -1.2986349 -0.34945288 -0.1752443 -1.6245604 -0.4136476 1.3499205 1.3205856 0.91365236 -3.3038602 1.0691776 0.98302275 -0.17319353 0.5552524 1.3604524 -0.7770347 -2.8984017 0.41868934 0.6419555 2.3438628 -1.9480146 -1.7312837 -1.249494 0.06857824 -0.37031218 1.2001488 1.2788436 0.055527963 0.54045904 -0.57118845 0.3619434 -0.5657362 -0.3720887 0.31115517 -0.7922816 2.5155005 -2.247735 2.1649122 -0.7517593 -0.51006687 0.46283185 1.5457021 1.42069 3.2264175 -0.23840284 -1.5401753 2.274396 1.2770749 -1.2115408 0.10209558 -0.70824116 -1.7250777 -0.720729 0.844412 0.42221105 1.973597 -0.6430608 -0.9907832 1.123829 0.3190695 0.8275572 -1.3524406 1.7158659 1.5648928 -2.2734315 3.0917003 1.0617973 -1.8991042 -0.5565736 1.2227002 0.46067342 0.32575843 -0.54123944 1.224248 -0.2161526 3.2648642 1.8358462 0.609712 -1.2134796 -0.7838324 0.2999075 -1.3779285 -0.58893454 -1.6327859 0.37321427 -1.9098771 0.6801268 1.8644696 -0.53031236 1.6800495 2.8878994 0.9207172 0.15977566 -2.189351 0.9388782 2.7616065 -0.7555975 0.37317368 -0.9768192 -1.4969037 -1.5033119 2.5564182 3.2025115 -0.9093639 -1.100743 0.6081798 0.8203492 2.0783954 1.847054 -1.7068117 2.0765364 0.038186196 1.237928 2.3107345 -1.0155166 -1.6501629 1.5343955 1.3708884 1.0716684 1.1935401 -1.8892637 0.12415516 1.409465 -1.2273614 -1.7477851 1.7099372 -1.2181331 0.2787874 0.13827656 -0.07619171 2.3225546 -0.31255105 1.9692364 0.72191393 -0.9723779 -1.7016988 -0.37755284 0.5969161 -0.8265796 1.8362741 -1.7856293 -1.5765706 0.17463052 0.52178705 0.070031784 1.4372362 0.40179718 -1.915606 1.141414 -0.052697405 1.4770328 1.7757037 2.6162393 -0.60407144 0.045860764 0.05171303 -1.5162332 1.8300865 0.32755432 0.42773503 -0.06854288 0.22225022 0.37075418 -0.10077745 -1.3796836 1.1067399 2.1533763 3.1339045 0.7049155 1.6010344 1.159964 1.8371542 3.5611086 2.08937 -0.14342116 3.3027205 1.3489885 0.26000804 0.31740642 0.78309083 -1.9716842 -2.9450626 0.39754838 4.6938877 -1.4199624 -0.7496434 0.92648053 0.41722247 2.0825195 5.3183312 -0.8946767 1.0426233 -1.8627272 0.18888022 -0.9698465 -1.4683368 1.661111 4.219075 -1.7825137	Disodium hydrogenarsenate is an inorganic sodium salt composed from sodium cations and arsenate dianions in a 2:1 ratio. It has a role as a poison. It contains an arsenate(2-).
45266765	9.544373 21.608465 7.377671 -12.124948 6.349445 -27.404713 -6.170322 17.807209 1.5668931 14.206411 20.324558 -20.07599 -1.2866379 6.2227297 3.9593096 -12.344117 2.5676346 1.0909314 -35.40616 11.88666 -25.889513 -20.318207 -18.032944 -23.237724 -18.797554 11.966479 4.5974283 21.340149 -11.239392 -17.743477 -0.11597268 -5.5851197 0.46665254 18.811789 22.57561 11.549949 -0.033456244 25.011576 -2.4877806 10.150704 -14.950807 -6.0590205 -4.888152 -9.300112 -21.72918 0.8786831 6.6255226 1.50928 -4.427723 11.613864 26.234407 0.88976216 15.136641 13.129871 21.155455 -9.0725155 5.179529 -2.49775 -8.748315 -13.17482 3.5658698 -18.35 10.410652 20.42057 1.0173105 -0.27217895 8.170174 1.5240128 5.565628 0.6615616 -0.5180111 6.693056 -21.960508 9.653895 -3.4033048 2.2062957 -18.832224 9.604495 6.485142 7.353178 -12.588619 -11.334412 -1.5188214 11.699749 3.8815444 -3.99234 15.348335 10.515622 23.179163 -10.972224 -2.5530474 1.9546089 7.7458305 2.2183974 -7.1479654 2.4193623 15.032337 -0.7560803 7.3460116 8.12991 12.679736 11.225919 -12.811928 -2.2180398 -6.7918396 -1.5363103 0.26325995 0.10699825 8.481285 26.440258 -20.914774 -3.3355086 -16.143074 -2.658365 16.529346 -0.8143769 -3.418676 2.731669 17.793154 17.554493 24.875229 0.13088 -29.389555 -0.8254777 13.135014 -29.850733 31.900333 22.408049 -0.9372331 21.91187 19.77362 -3.7585335 -19.719633 20.14139 27.043947 -0.011887059 10.10072 1.428454 33.598404 12.6418915 -5.343752 -5.982893 3.4761772 19.217943 32.290108 -30.441875 -6.644423 30.540594 -24.22425 3.2828631 15.237323 1.4764025 -26.352697 3.201487 -7.2375464 6.147003 20.678131 25.353004 28.560244 -10.154508 -17.578232 4.1079955 -22.820333 -15.789948 12.552418 -10.9519825 29.98856 15.928394 -20.386183 2.7495842 7.7950745 17.910013 9.334061 -6.367193 -1.0916586 -8.037685 30.870256 14.487723 -7.0342917 -15.788692 2.4888928 0.48615113 -9.774575 -1.4463788 15.4477415 2.8472242 -4.0205936 -1.8184059 7.612215 5.954774 15.2962675 19.992489 0.20137483 -4.2655883 -7.382316 4.8371854 3.0987723 0.2680851 -0.53134155 -1.6204181 -12.180801 -10.295187 13.258172 19.356922 3.6717381 -0.9325153 3.6655297 -1.6716747 14.081007 13.825309 1.3522792 0.83140236 2.3308203 0.14457257 -1.2740598 11.153481 -9.242081 6.8308496 17.41722 -2.2876565 -4.6870213 -6.2989755 -10.890618 9.498294 -27.549528 -9.815516 -6.4436154 0.20225583 -3.7330873 3.4389863 -1.2112657 14.937289 -9.361245 -8.93374 4.091927 1.4368583 23.494246 -4.7940083 -3.6164594 -3.7469084 6.468809 -1.3272882 1.7881718 -8.523664 15.345606 0.8755815 3.91621 -8.047592 -6.023511 2.7772772 16.836535 7.049888 4.867391 2.059339 -2.396933 6.414332 7.2127094 -22.314388 -7.6442823 -4.512533 0.29426235 -10.465945 -3.1941442 -5.4160748 10.094288 -3.0269444 6.1076555 0.16184121 14.697561 -8.66039 -1.8909618 2.843065 13.30471 0.27172977 24.029026 9.953432 -1.9523958 -15.641978 4.4272785 0.58484215 0.013679042 -8.181737 -10.931859 0.26381478 19.544739 -6.2239323 -0.39144117 -6.891633 10.948055 -1.8330216 22.0234 2.3469956 18.45846 -8.918242 4.253826 -22.251265 -1.5984074 8.632587 8.609774 10.272903	2-hydroxy-3-methylhexadecanoyl-CoA(4-) is tetraanion of 2-hydroxy-3-methylhexadecanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methylhexadecanoyl-CoA.
5281544	-1.6696291 8.059394 1.3628869 -4.2966743 -1.1722932 -16.995253 -6.0741735 0.087498546 5.141243 4.242622 3.177961 -8.256695 -2.2718046 10.623422 5.825329 -2.4913008 8.142979 -1.7949528 -20.074656 9.604812 -4.494976 -11.203534 -5.749394 -9.693946 -6.5366974 0.032799363 1.7257032 11.749409 -2.5302863 -5.8800488 0.8592254 -3.6867914 2.3647435 8.882993 12.508819 2.7748616 -3.3941324 10.163677 2.1702137 0.93143094 -7.6199226 3.0087202 0.52653956 -4.566099 -1.8964697 -5.115014 2.337398 1.5467014 0.31237596 16.822851 10.794455 -2.3183277 7.727175 3.8509443 7.047449 0.6455277 -5.83229 0.38904813 -3.7107964 -2.017133 -0.7054163 -8.246891 -3.5073123 8.664297 -2.1153495 -0.8691009 3.059892 4.634981 1.3213518 -1.1757872 1.7897484 4.3032737 -7.144766 3.5586326 -1.0567449 -7.2417274 -16.466085 15.958073 4.410295 9.003686 -4.5423584 -7.687302 -1.9743319 4.341836 4.533868 -3.532058 3.6350086 -0.26198018 14.236147 -6.726399 -1.5734959 -0.7265275 1.963012 2.6699045 -1.2183503 -2.0126858 5.50055 1.5118266 -2.1886208 -2.9549122 6.63142 -6.2952733 -13.885586 -3.328782 7.4987903 4.2456326 0.9057454 -6.639276 1.2067335 4.4596334 -5.488989 1.1072359 -4.205869 -1.8146688 12.650266 -7.177655 -0.5581263 2.141297 7.707775 8.470106 9.069251 1.1071339 -10.891583 -4.306256 9.5679 -20.303638 15.823267 7.810405 -7.525671 7.496916 5.291627 1.0311508 -11.8931055 10.951018 19.400227 6.826543 2.0993342 -1.3916402 14.5070305 14.008711 -7.684982 -0.9761949 -0.94621474 3.9984312 19.467152 -11.886896 -6.2022314 11.493978 -12.242808 3.126099 9.951175 0.90360045 -15.552311 3.8544538 -2.8606288 5.21943 14.434691 9.102348 14.259349 -8.94773 -16.36736 2.478474 -4.6907206 -4.879573 8.744404 -3.902763 25.070383 9.560187 -11.51587 -0.4512396 5.110964 10.074784 8.754104 -0.16827157 -1.0118158 -0.79925334 11.074728 9.722855 -4.9122114 -0.1554948 -1.4987528 -0.07186513 -13.512171 -3.8239474 4.388939 -4.695076 -5.4323955 -0.75069857 2.3776877 3.0406773 8.018851 5.3293443 2.2869434 2.6228085 -3.5658197 3.4744387 7.780744 0.7588146 2.6866279 1.8701128 -2.386993 -5.8420343 4.3165164 12.113683 1.8343035 -1.6084008 0.40353185 0.017293768 3.9218524 8.183035 -0.5458971 1.4289433 -1.779349 -6.933871 -0.1833118 4.7796617 -4.4917097 0.6421071 4.6845236 -5.244753 1.4061257 -5.107226 -4.4848213 6.861459 -10.976438 -6.1610327 -1.2595109 0.2010665 1.2548969 -1.4658303 5.7839546 7.3818073 2.4798253 -3.2199054 -1.9291999 2.414168 7.7581396 -0.16548774 -8.863915 -4.7926908 -1.571537 -4.0020375 -4.2015114 -0.88725877 4.602175 -2.416435 2.3019567 -2.904839 -4.1899147 -0.6614144 5.920267 5.576755 -3.9875274 1.3168839 3.5880723 5.001518 3.2553315 -14.007048 -3.303296 -2.7429006 -4.0639615 -8.180998 -2.9237707 -0.3908184 -2.9129534 -2.4044514 2.7998507 2.948062 6.6409454 1.4554473 0.36873 -2.7467759 2.7883637 8.548688 13.244668 6.242575 1.2063068 -1.2788862 4.153092 1.4829967 -8.997817 -5.182 -4.0369205 3.7700858 10.242155 -7.1600475 -0.31868353 -3.9064837 12.023242 1.7804475 4.8010554 -0.5108778 16.163956 -1.2523665 4.8054504 -12.361712 3.4892192 -5.523837 5.1598597 9.128828	Oleuropein is a secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2S,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has a role as a plant metabolite, a radical scavenger, an anti-inflammatory agent, an antineoplastic agent, an antihypertensive agent, a NF-kappaB inhibitor, an apoptosis inducer, an antioxidant and a nutraceutical. It is a secoiridoid glycoside, a beta-D-glucoside, a methyl ester, a member of catechols, a diester and a member of pyrans.
70698347	1.1907682 9.490819 -2.2208896 -3.8311522 -1.763952 -9.791589 -7.418441 4.831671 -4.489966 5.8514194 4.1308403 -4.1719656 1.2454387 4.51643 1.9327891 -2.8704362 6.3338175 0.04676326 -11.886241 6.6233816 -5.2822337 -4.681202 -3.4829924 -6.091578 -3.285311 0.04501015 -0.15457417 9.473334 -1.7601372 -8.171137 -3.1854596 -2.7826395 2.2423859 5.934677 3.7251985 2.9904037 2.8091912 5.9392776 -0.97440547 2.5275116 -7.2924004 5.5672965 6.2091928 -3.1563613 -7.0865445 -4.148463 5.614949 -1.3867923 -3.8526525 4.205477 9.244119 -2.33704 4.933354 1.8405536 0.8514669 0.17518473 -3.8988624 -3.9841423 -6.108023 -0.09445613 3.1359081 -2.5193877 -0.346808 8.340848 -4.324076 2.9354353 0.19820794 1.3350725 2.2821677 0.22645646 -1.9629605 8.072278 -6.649055 2.2093356 -0.908134 -3.3030221 -7.6149607 7.2053266 3.6077585 8.162693 -0.81984013 -5.374283 1.9062994 3.6002426 -2.0524306 -5.548673 3.5521767 -2.9572973 9.44814 -2.3955977 -0.43477455 -4.9288774 -0.27195835 4.2619514 -1.7259613 1.8723825 1.4266473 -2.2970166 -6.750107 -4.5327544 -1.2030805 -4.5378814 -7.2324305 -4.062527 4.519752 2.7841084 -1.706569 -8.964008 -0.59815544 4.933465 -3.050172 -4.2618318 -3.1364055 -1.9768044 7.107386 -4.3329554 4.996353 3.0992994 2.388931 5.47677 1.0410848 -0.95117927 -7.1590495 -2.3783457 9.15663 -11.569501 8.227706 7.0090113 -0.14926562 3.38987 7.4675474 1.3328011 -10.306813 5.37093 9.134137 3.5298328 -1.473609 -4.120395 4.5137086 6.767736 -2.0411828 1.2731397 -0.14182334 5.18404 12.42157 -7.8193808 -3.6289816 5.1507754 -8.015523 3.880775 9.415793 -4.6023774 -13.363048 1.088231 -0.23545736 1.0635674 8.238224 2.7054164 6.252535 -9.091519 -9.331528 -1.3722862 -5.718214 -3.532843 -0.24426292 -4.313784 15.8374605 6.619922 -8.89345 -3.723955 -0.31145027 -0.46633816 6.3518605 1.7127254 2.7908976 -4.596144 7.226097 4.512399 -7.074106 -1.3410541 7.559038 0.051699057 -8.982714 0.51744044 5.3834047 1.6445891 -8.129428 0.74054426 -0.80902535 1.372118 10.052102 0.9685572 1.4762921 -4.0093637 -4.3413186 -0.83011264 7.9835873 2.836485 0.270262 1.811634 -1.0556566 -8.216235 3.83221 7.370994 3.5766656 1.2633138 3.7351613 -1.2952894 6.655797 7.051151 1.1552514 5.861768 -0.40479177 -3.1965666 6.2540426 1.9607145 -4.2553387 -0.093429774 2.2271168 -2.7677536 3.3739767 -7.389932 -7.737276 -0.12695757 -9.52032 -1.0455554 1.4051737 1.2538809 -0.09730887 -0.10871792 4.262186 7.390391 1.623551 -1.622479 -2.152698 2.8571544 1.1786476 0.19469036 -1.3137077 -3.8584692 -1.692516 -3.6265748 -4.744972 2.1637304 -2.7565863 -6.432412 2.2671971 0.099949196 -6.2496347 -0.20158225 5.408255 5.9735827 0.45494273 -1.6017013 -2.0532699 3.8419802 6.063732 -6.312871 -0.7167028 -4.6287727 -3.4992464 -3.8015783 -5.789876 1.0260997 -5.834139 -3.7412531 -2.4638762 -0.73548615 2.916932 1.9948914 -0.6031694 -1.1986346 3.990842 8.220182 11.652386 -3.1417615 0.9514439 2.1927016 -1.8952086 -2.0635319 -8.99796 -8.079793 -3.1165242 5.1767626 2.7860932 -6.2149453 1.43628 -2.7675056 6.572788 -0.5322019 4.5020056 -1.1978295 11.140084 -1.2615441 1.3670942 -8.521606 3.4780502 -1.2888085 3.0729642 7.40393	4-{[6-endo-amino-6-exo-benzoyl-5-exo-phenylnorbornan-2-yl]oxy}-4-oxobutanoic acid is a dicarboxylic acid monoester that is succinic acid monoesterified with 6-endo-amino-6-exo-benzoyl-5-exo-phenylnorbornan-2-ol It is a primary amino compound, a dicarboxylic acid monoester, an aromatic ketone and a hemisuccinate. It derives from a succinic acid. It derives from a hydride of a norbornane.
7427	-1.8619365 6.6257277 4.1607985 -0.17200649 0.3072478 -16.9613 1.3838985 -0.9587352 10.265431 3.2160244 -1.5298972 -5.2060213 -8.938187 7.279412 4.303343 -2.046722 4.536753 -6.730452 -20.44531 9.359553 -4.310849 -11.893546 -8.839871 -3.956676 -8.005116 2.254352 1.4025432 4.150985 1.8300245 -4.4102902 1.6096566 -1.0207949 3.0688496 7.464824 14.9651375 -0.20540981 -4.0540557 7.511908 2.0079103 -0.175991 -10.220951 2.2718353 -1.5881753 1.431474 -2.4476259 1.2140735 -0.5097893 5.9930034 -0.70145965 17.634624 5.3451295 -2.391982 7.545639 -0.074615575 11.781975 0.5827099 -3.2090244 7.4340534 -2.4759672 -1.5753939 2.814829 -6.4024005 0.6087975 3.9607713 -4.4622903 -0.8398999 2.3873818 3.7061393 -1.865541 -7.355937 0.7585126 4.503911 -6.5083513 3.594587 0.8721587 -5.4495797 -12.537196 9.982393 -1.9055805 1.2743831 -5.785435 -6.2440147 -4.3004994 2.0140831 3.820345 -0.97143555 8.408208 1.8120627 5.3888845 -3.2554464 -0.29378474 -1.1415484 -0.49015355 1.2980261 -0.24174973 -4.2765594 6.743124 3.9432921 -0.13975155 -3.0092769 7.304933 -0.3774385 -11.239567 -0.20464355 8.008068 4.10525 -0.088651165 2.9590573 1.8351729 2.4161515 -5.712571 5.0585184 5.060071 -2.7320414 12.358153 -8.29111 -3.8291597 3.761562 8.43856 6.4642653 8.319114 2.3963282 -10.538021 -2.7902832 3.7256072 -15.471335 11.836499 6.3519297 -10.887108 6.382564 -0.71939874 3.2092192 -8.865875 11.686415 18.192307 3.9438708 5.406157 -2.781993 11.878258 11.026808 -7.5166903 0.6566113 4.0457926 2.783491 18.34054 -5.004937 -7.497043 12.666913 -10.6559105 2.6999617 8.410317 3.0563402 -8.1115675 2.906859 -0.52597415 5.592955 14.8466625 7.800834 15.376414 -3.9182453 -14.06686 1.3883779 -6.0774035 -0.93116146 4.6659393 -2.00234 23.788229 5.412147 -7.0411763 -0.14603668 6.2170033 9.111576 6.705703 -2.7375593 -2.4849913 1.7006384 9.649293 9.175591 -1.9841021 -0.38996696 -9.262002 1.4523017 -8.28955 -0.06524578 1.0800539 -3.764342 4.045346 -7.497897 2.0563142 -1.184315 5.507556 4.6842637 1.3848293 5.680669 0.01438199 7.0642805 1.3049376 1.0300105 1.4329506 1.4610875 1.5974995 -0.5005601 4.849938 10.577137 4.36758 -0.9620817 -2.9572406 0.5588475 0.016509738 7.0920525 2.2926066 -1.1887981 -7.066721 -3.291377 -4.434589 6.1993356 -1.741936 1.2395333 4.1683645 -5.9942403 -2.2011225 -2.2618246 0.3590635 7.88269 -2.5726714 -8.581153 -8.012828 1.6243412 4.49985 2.6668465 0.72055477 1.7254299 2.8823528 2.645787 -2.5734673 0.4539534 9.701595 -0.12034759 -10.887363 -4.982137 -3.927518 -2.79325 -1.7352145 -0.9453843 7.4737873 2.8763309 0.72958726 -5.5217767 -1.7438712 -1.56428 2.9427946 2.84634 -5.9699764 4.727578 6.8786287 7.5896297 -0.091246046 -12.215892 -6.042897 2.9685059 -6.6504354 -4.7950535 2.8057299 0.23601064 1.3615206 -3.5137243 7.022341 3.1833 7.4657598 -0.9098135 0.63069344 0.86101043 0.118114024 0.68770236 12.655226 13.065828 -0.5036948 -5.4931073 5.5431776 4.8640065 1.2882638 -2.96509 1.3249664 -0.8436138 8.196577 -7.094794 -5.395476 -3.9744766 10.368702 3.7091389 2.742049 -4.158952 14.351568 -0.98687404 3.599179 -11.191531 -1.0897453 -3.277731 7.066002 3.385039	Alpha,alpha-trehalose is a trehalose in which both glucose residues have alpha-configuration at the anomeric carbon. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.
441007	1.275432 18.415415 3.3682277 -1.6197543 4.0280867 -25.972858 -3.3992798 8.069485 13.68117 6.654687 5.2187657 -12.451718 -9.402495 14.62855 6.541304 -1.7180098 5.7044387 -4.5875783 -31.877846 13.935231 -12.715419 -14.478101 -18.201977 -6.209716 -13.279485 2.9138577 -1.828706 10.265198 0.96948415 -10.192837 3.8594465 1.4006457 3.9085069 8.835939 21.42472 0.5595657 0.16501302 12.189252 2.8611472 -5.418116 -13.173202 4.445673 -4.839002 -4.1212263 -10.373779 -0.062406465 2.93888 4.3450713 -0.12588498 15.286073 13.232567 -4.5443244 9.557341 5.119279 14.852155 -2.7986581 -2.2428179 3.0204852 -8.299012 -8.006654 2.9981985 -8.772041 6.812625 9.435046 -7.593362 -0.8751536 4.3507576 3.5385184 1.5561556 -1.3015023 0.9521408 5.266403 -14.487878 5.0965385 -0.26633948 -0.09572396 -17.012178 14.395012 2.1977875 5.1133275 -6.470889 -8.5042305 -0.63884664 5.4439573 1.20383 -1.0714719 14.896739 3.7645988 11.353925 -9.248162 -2.7488825 -5.8624177 2.8514402 -1.0623523 -4.0969477 -1.3597202 10.873599 0.10885118 2.260212 -2.8353593 9.246055 2.3177624 -15.447893 -1.0996003 8.254124 0.058245897 3.4870908 2.880235 4.3270254 10.420448 -11.450494 0.87746 -0.87382436 -4.2558007 19.099562 -7.0636053 -4.2573066 3.3583672 16.1325 8.740683 13.680607 0.9717242 -24.42873 -0.8455235 9.505311 -18.243504 23.930763 11.752338 -9.738585 12.969161 3.041896 5.586095 -15.943596 16.984072 29.09967 2.8869355 8.935336 -2.8033211 20.186281 16.773268 -2.480226 -2.8637671 5.204137 9.590081 24.676311 -11.279647 -7.094924 22.686014 -19.576193 2.807643 15.393142 2.6399508 -21.509829 1.9606731 -3.236241 6.855238 21.740696 15.645634 19.238276 -8.831341 -11.818852 0.005303882 -17.996931 -3.5854576 5.7067995 -9.25438 33.89842 6.4595256 -8.194987 -1.8798648 7.915958 6.9679203 13.651914 -7.870573 -0.33909473 -0.84893364 15.06237 7.0141954 3.241736 3.0870783 -8.55476 -0.7541888 -6.727799 -3.8360045 10.227801 -3.5508008 3.5824864 -7.000343 1.6470214 -5.054999 14.201894 5.833006 2.1403856 1.371147 -3.3284128 7.597163 0.510326 -4.2512474 -2.25192 -1.1832473 0.23087314 -4.8158 10.4342375 15.054821 8.013869 3.2550106 -0.8468244 -5.9340963 7.010859 11.681135 5.4753695 2.9420433 -5.238709 6.3695984 -4.221638 11.563579 0.94626844 7.5503764 7.4932528 -5.9756684 -3.226655 -15.132041 -3.5409362 8.539595 -8.196289 -12.988846 -7.0584855 -1.7757998 5.4868083 -2.4956927 -0.31453955 7.9164515 0.9152305 0.96387273 -2.2107859 0.012106001 14.436076 -1.0420479 -9.005151 -7.3872566 -0.83457756 -6.5652585 -5.025938 -2.014958 12.69589 0.16469842 -0.41564354 -8.151366 -1.567508 -4.410013 7.7675223 6.638318 1.519829 3.769758 5.306685 11.370214 -1.6656802 -20.40857 -7.2969856 0.9613435 -8.141268 -5.18666 1.7230039 2.7675014 3.2308505 -4.88039 6.172195 3.21899 4.5841413 -1.1140757 1.5136964 5.866441 4.2356887 -5.1963873 21.696884 11.914312 1.204556 -11.259177 2.2359211 6.2360997 5.0765924 -6.893277 -1.4963254 -0.17715275 9.0134115 -13.418442 -4.456669 -7.884325 8.578377 -3.1619265 5.1216955 -6.4703226 16.471228 -6.922134 2.6987681 -14.133559 -5.234443 0.33636078 4.98063 5.334239	ADP-L-glycero-D-manno-heptose is an ADP-glycero-D-manno-heptose having L-glycero-configuration at the 6-position of the heptose portion. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an ADP-L-glycero-D-manno-heptose(2-).
76720	-0.9313954 2.0529237 -1.5875235 -1.2094676 -1.0299215 -3.9398687 -2.175435 2.7060478 -0.28567106 0.9185279 1.3046856 -2.9171007 -0.21894655 0.9512214 1.4136633 -1.8535459 1.690936 -0.4682388 -4.3391533 3.1586933 -2.0737777 -3.7570803 -1.0847365 -3.7900937 0.029027268 -1.006061 0.13864878 1.6943738 -2.3048897 -3.4714627 -0.46895325 -0.997834 1.7915527 3.2151418 0.9580513 3.8847723 0.80510443 2.0948987 1.0323241 2.3216314 -1.8621523 2.676198 0.5466999 -1.878467 -0.7418339 0.013643693 2.5648725 -0.7480758 -1.380621 2.2672853 3.9759002 0.41695178 0.81310326 2.8078704 0.6536553 0.013382733 -1.7254336 -2.072011 -0.3760959 -0.40658894 0.11837019 -2.5663357 -0.19665526 1.388505 -2.4656432 2.461312 1.4529413 1.3862085 0.044121206 1.5537446 2.2900393 0.57098067 -1.5505439 -0.48910338 -2.2275624 -1.935048 -3.1449678 2.075964 2.414672 3.2197194 -0.6738595 -3.1213207 0.35412025 0.8687737 1.4061486 -1.5031037 -1.6783986 1.3093237 2.3222637 -0.25645873 -0.8557585 -1.3249793 0.062939644 1.9505498 0.013606261 -0.32692724 0.86670774 -1.673162 -2.7732606 -0.20817502 -0.51390266 -2.37453 -2.9055874 -1.7134094 1.1309547 0.17581399 -0.64974165 -1.2271287 0.13676512 -0.21545903 -0.44760436 -0.30565768 -2.0446813 -0.66092205 2.107149 -1.6175961 0.9799236 1.305625 1.2000184 3.317816 1.1121254 -0.2989025 -1.929986 -2.17194 2.322083 -2.020716 3.3822265 2.5309584 -1.2650297 0.7368478 2.2463481 2.2149138 -4.077156 3.011065 3.924097 1.7200332 -0.8223346 -1.6021036 4.2660823 3.4332263 -0.47777075 -1.2299225 -1.0587851 2.1375415 5.3699675 -4.349583 -1.3294774 2.2038686 -2.4023876 0.09710327 2.474019 -2.0216136 -3.5067809 0.6482421 0.2591308 0.08074415 3.6673338 0.7369731 1.4806924 -2.3628983 -2.8629458 -0.62058294 -0.6209629 -1.1897693 3.1812978 -2.8692117 5.7567863 2.4810653 -3.471481 -1.0468135 0.8070934 0.62622666 3.5815978 -0.204842 0.10060473 0.040816963 4.285749 2.557361 -1.7843974 -0.33782893 2.9406736 -2.0956655 -4.3459363 0.3456977 0.66627145 0.66061056 -3.2440925 0.78566784 0.22976054 0.41339508 3.421351 -0.5139307 1.093708 0.53557205 -2.7361763 -0.8946329 2.8909316 0.12285915 -0.14576897 -1.0670741 -2.9754746 -2.4598205 -0.43289155 4.0886045 -1.455791 -0.5728702 2.9196236 -0.9431813 2.8722796 2.769174 -0.81205106 1.8710349 0.47808164 -0.59107924 3.5910451 -0.0112424195 -2.5827186 0.18676367 1.6969643 -1.7290599 -0.35299873 -0.5692965 -4.5068727 0.32519162 -3.643393 0.103938825 1.6790948 1.4109917 -0.13801143 -1.2194014 1.5109407 4.541644 -0.83380216 -0.85013264 -1.0743713 -0.2508981 -0.41144803 0.41503125 -1.4706454 -0.82400453 0.82580703 -1.7736478 -3.0753307 0.7946124 0.18507712 -3.4340816 2.3231866 0.7432061 -3.1033032 0.02273054 3.1033683 1.7861137 0.89338773 -0.6618694 -1.6866629 0.31582862 2.8517702 -2.7934852 0.7739873 -3.1863408 -0.53222716 -2.4653375 -1.506741 0.96179616 -3.0612478 -0.8482166 0.31872946 0.431113 0.7912313 0.55938965 1.0507854 0.23089442 1.9989045 4.75943 4.1261206 -0.96811 0.6255607 1.3278513 -1.2140625 0.13942423 -3.6384451 -0.7232492 0.35139266 2.0555532 1.8611231 -2.1132529 1.3011346 -0.09448763 1.9723958 0.3997986 2.9604945 -0.9465376 3.1253002 -1.1802213 0.38051 -3.137906 1.078861 -0.89598703 1.9832625 3.1552007	Furan-2,5-dicarboxylic acid is a member of the class of furans carrying two carboxy substituents at positions 2 and 5. It has a role as a human urinary metabolite. It is a member of furans and a dicarboxylic acid. It is a conjugate acid of a furan-2,5-dicarboxylate.
135442972	-2.7784925 25.098724 -19.689838 -9.872994 17.467926 -30.741594 -31.933277 16.238457 -19.276068 17.246151 29.896727 -30.823181 2.551375 52.95904 25.632511 -25.446526 3.0033908 2.4464033 -39.018604 19.62101 -21.466183 -11.596999 -0.8753593 -17.973892 6.182434 -1.3061968 -7.6328115 25.201807 -16.182804 -23.81873 -13.413029 -2.6866932 11.61817 17.53344 -1.1309786 21.093393 5.464661 13.990388 -1.0642079 -11.615707 -1.9003186 12.184537 15.647203 -13.287432 -13.273377 -6.107386 44.035038 -25.334202 -7.741618 7.8486905 28.127577 -0.20686442 23.205233 18.889572 -10.418035 3.9786515 -25.046268 -24.236076 -25.461924 -2.5343292 10.974948 -0.2268804 -10.425022 -5.50657 -17.079403 13.271531 -11.046265 5.2253227 -14.9538145 9.814454 9.500988 1.0109586 -7.686787 -8.427597 -11.778806 -9.174626 -30.166441 27.764463 35.633667 35.911556 22.643526 -19.408941 4.1774964 -1.0921243 -15.255638 1.1236597 -1.4429116 -5.9385786 27.11232 -9.394872 -13.0073805 -29.510443 -3.5858116 0.4308682 7.043681 12.467395 11.191533 -2.1289907 -33.196117 8.574528 -22.941278 -23.676907 -26.841341 -1.9737492 17.729338 4.770094 -0.08746195 -25.19057 10.435902 13.159953 -27.449974 -10.020671 -18.605425 -23.533388 33.04055 -5.2689953 30.24615 1.1072596 -3.0779092 39.78875 23.158743 -15.219909 -23.83766 -11.957927 38.50688 -30.639957 29.829468 12.150745 5.537464 15.480657 25.096981 -0.8134558 -29.334557 3.9166014 30.470367 20.128325 1.1688241 -27.88678 7.1037693 29.685316 -16.228271 2.6846368 6.0049195 9.304913 51.118103 -16.13529 -13.071795 8.333837 -24.845512 5.6684017 45.273544 -31.584208 -51.529068 0.009822564 -13.443724 -6.4104524 9.813708 -3.2003775 5.5310206 -33.561394 7.2014503 2.0481296 -21.534927 -3.769031 31.291502 -14.978725 39.202095 12.082435 -12.077685 -9.03063 10.941586 -2.936163 30.426428 -2.808985 15.576334 -8.37093 24.449879 1.2791004 -14.6964 4.7521286 31.101002 12.2913475 -22.80679 -20.880978 16.240559 -3.5149422 -41.209274 19.386951 -4.871388 -4.1315355 47.57581 0.41594166 -2.3419726 -1.3109771 -25.744116 -18.966326 17.461245 -2.3551967 -4.542368 -6.5531836 7.7524266 -61.279564 11.147524 14.210329 8.989578 19.537292 0.22505927 -12.4935055 38.28473 15.505302 -16.187416 43.624027 8.815063 14.3214035 23.936872 9.607634 -2.9439213 16.317316 -10.0551815 -21.072674 7.3560467 -46.479332 -34.67133 -15.216988 -21.632076 -7.7754326 29.17916 -16.904951 26.024485 -15.484143 13.99906 45.86861 15.061043 -13.21549 -11.237215 -4.7359414 -8.055725 -1.2019584 -0.68729967 -8.860218 4.8726587 -34.276142 -26.080185 -0.01708351 -11.675179 -10.385706 33.922684 -1.6571382 -17.361856 5.6035676 -2.1424723 36.621204 26.60036 -2.4625583 -16.294912 0.63796884 16.88849 -11.68408 -0.7222737 -38.678856 -1.3052555 -15.262558 -30.17952 20.335024 -28.78967 -3.5869055 -9.984402 12.459632 -3.0489285 22.471268 11.732567 -2.7182863 10.44685 47.735485 41.711693 -18.426752 25.206173 26.496449 10.571708 -7.5938063 -29.420746 -33.12426 -20.449821 38.570236 22.972342 -19.51966 25.437387 -4.234527 25.415934 2.016091 13.4346695 5.892102 35.014034 -11.525151 12.883771 -18.619818 3.309198 14.783585 15.851274 19.840866	Meso-tetrakis(N-methyl-4-pyridyl)porphine tetrakis(p-toluenesulfonate) is an organosulfonate salt that is the tetrakis(p-toluenesulfonate) salt of meso-tetrakis(N-methyl-4-pyridyl)porphine. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor, an angiogenesis inhibitor, an antineoplastic agent and a photosensitizing agent. It contains a meso-tetrakis(N-methyl-4-pyridyl)porphine(4+).
25201664	1.3149467 7.431798 4.595731 -2.1132562 -0.800615 -14.148782 0.553131 2.6778574 6.103286 2.9738955 3.3883104 -4.3366566 -5.13882 3.8859346 0.88037616 -3.3373704 0.959569 -3.2329543 -14.181751 6.7281876 -7.4438634 -9.839784 -7.833038 -4.570361 -7.5751505 2.2090228 1.1062814 4.1579604 -0.83663493 -4.883425 -0.8165181 -3.171114 1.259322 5.1964235 10.957936 1.6179708 -1.6431826 6.9553795 0.1833738 2.1110895 -7.8815436 0.65536463 -1.9802008 -1.3296466 -3.6655924 2.1068819 1.6820349 2.5125709 -2.325799 8.221867 8.7677765 -1.7468004 6.105237 1.714202 9.906303 -1.1366516 -0.7287519 2.7365878 -4.456238 -2.0675492 2.2591228 -4.934942 1.6157591 3.7549033 -2.3033192 1.4250319 3.6378329 1.0965014 1.7717425 -4.7140117 1.2862625 4.8213363 -6.8600535 1.6609583 -1.9224844 -2.6420076 -10.154618 5.3234525 -1.2057034 2.144557 -4.7335 -6.639862 -3.6514094 -0.18994606 1.8406177 -1.8584096 6.3773837 5.1839294 4.944711 -0.8231419 -1.4489698 -0.6928784 0.11629138 0.36152124 -3.25401 -0.3457293 7.1479473 0.68430626 0.49477988 -1.0531456 7.074651 1.2841613 -7.801046 -2.163526 0.4672437 -0.18007754 -0.06791125 -0.37062645 2.3860393 3.5473015 -5.25504 -0.13275772 0.95147395 -0.3515643 10.176726 -2.9719076 -2.1877337 -0.1306461 6.8466244 3.7596724 8.850838 0.18802771 -10.943794 -1.8208777 2.972747 -11.679834 10.581934 8.213739 -5.242028 5.031137 2.0124497 2.00443 -7.549667 8.183285 12.996714 3.0519392 5.6650877 -1.9920027 11.335416 5.9879203 -3.4063594 -0.18885565 1.3458009 4.5028844 14.604114 -6.5015597 -2.5368629 11.268538 -6.414175 1.8853992 6.400658 3.0244331 -8.337731 -0.6843215 0.87592715 4.9061685 11.00582 7.1073995 10.880953 -2.3954809 -10.483336 2.3869188 -5.427766 -3.3311152 3.6233974 -5.1405535 15.776595 3.966382 -7.9367895 1.4286989 5.113828 7.753682 4.716227 -2.6893165 -1.5944552 -1.2476828 10.028485 7.1899247 1.4201789 -3.6743798 -3.7133262 1.4493312 -6.601369 -0.26223126 0.91642064 -2.2074046 2.041624 -3.5649374 3.0102396 0.7346777 5.200017 7.0848227 1.9212307 2.4040976 -3.274707 3.558233 2.7097826 1.0764529 -1.42355 -0.560501 -4.4104147 -0.92131495 5.284114 9.269564 3.586149 0.41910914 -0.5304821 1.2784193 2.7784555 6.5832047 0.39018983 -2.7238147 -5.2350864 -1.7988583 -2.9966438 3.064422 -2.0820663 1.0902294 6.583364 -1.8799043 -2.42755 -1.4657152 -2.161802 5.8396373 -4.814151 -6.6821465 -4.468817 0.8879217 0.09056352 1.8772624 -0.020185098 4.010658 -0.098326 0.8306331 -0.17463529 -1.4967324 8.684988 -1.9335451 -6.1730075 -2.5964866 0.6195433 -1.1950748 -1.2884206 -3.3185806 7.8247757 0.79124105 -0.66197443 -1.54775 -0.62025607 -0.4613657 3.469623 2.218699 -2.3314598 2.6277535 2.9853506 4.40615 0.8290984 -9.71685 -2.5765898 1.5505989 -1.8387146 -3.2327077 3.1088896 -0.8483311 2.8000658 -2.210317 3.084802 1.4118493 5.358123 -2.8985772 0.02260977 2.5456948 3.5812953 -0.15693867 11.055104 9.482608 1.3427131 -7.2290297 2.0387971 3.441525 2.1753113 -4.063065 -2.9918668 -0.98701227 7.1819234 -5.193769 -1.7637067 -3.5439808 5.741352 1.3822168 6.467429 -1.6613708 9.543073 -3.8012252 2.6303499 -7.4067802 -3.8494344 -0.31385222 6.4317517 3.6589203	2-(alpha-D-mannosyl)-3-phosphonatoglycerate(3-) is trianion of 2-(alpha-D-mannosyl)-3-phosphoglyceric acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-(alpha-D-mannosyl)-3-phosphoglyceric acid.
6335986	-2.1193094 3.8684728 -7.8464584 -1.9143715 -1.9852718 -7.4167523 -5.532468 -1.1608967 -1.0894433 5.1990275 1.4405311 -7.4760303 1.2981987 5.1122503 -0.56030095 -2.414882 3.3040876 -0.8477131 -8.322719 7.887597 -1.0802201 -4.914223 -6.062197 -6.447857 -4.51885 -0.63215286 0.09498146 5.7898273 -4.6884108 -6.997019 0.7259445 0.5214261 2.2493758 9.574516 3.8295944 4.8972473 -3.5106356 0.3922391 -0.36145434 2.0671313 -2.7274384 6.591233 0.105137795 3.1973822 -3.859271 -4.2219667 7.891034 -6.9868655 -2.6368163 -0.71428514 7.913209 0.116843164 5.7027884 4.530347 3.4362676 1.3185139 -0.7377213 -2.1936483 -2.3554082 -4.8706923 1.8783032 -8.128954 0.44654652 8.735479 -6.757254 2.7862759 2.7104604 3.3715644 -2.6157117 4.8587723 2.324616 5.642662 -11.851232 -5.013265 -5.2725053 -4.459973 -13.28502 4.295991 7.285616 9.518852 -3.0390704 -6.9720855 -0.54854965 6.2995048 0.542123 1.1869816 2.5796487 4.898239 13.325214 -4.2103996 -10.144595 -2.1354182 -0.39825892 8.424614 -5.628643 3.627761 5.062904 -3.1969097 -0.7319533 1.2687544 5.8308578 -8.478623 -9.359064 -3.4606588 5.0558686 -2.8565547 0.028226256 -4.574165 -3.3765807 8.915778 -1.7040018 -2.0809371 -12.489548 -3.4281924 5.1593533 -2.423098 5.3521075 2.8578787 1.4401451 5.579462 4.119174 -6.714906 -4.3971186 0.16309 8.298257 -7.8874006 16.294464 4.540952 -0.007244855 8.293956 6.954385 2.892774 -10.955465 10.767275 11.16652 -2.5861444 1.031335 0.3876387 8.504326 6.1502175 -4.5448556 -0.89063215 -2.697776 1.3382168 11.564638 -7.5412574 -4.534605 10.795325 -9.232472 1.0265707 5.2643247 -2.1044183 -6.918172 1.7817278 0.982181 -2.020538 8.527734 4.7310877 6.383917 -9.405851 -8.422448 -1.6752855 -13.168407 -0.5940069 2.0855556 -8.872648 18.25167 7.3321195 -3.6255867 -3.3367074 0.9608344 -0.99922955 12.547795 1.9233378 -0.026860774 -3.8916876 8.349812 9.435271 -2.5185747 0.2848752 2.7378106 -0.090829946 -1.5703534 -6.0303445 3.769673 -3.4603393 -3.3888195 4.1765833 1.3198411 -1.4430602 13.205393 -1.4788344 5.4658446 -1.8897481 -4.1376023 -1.1633935 1.6402049 -0.5180716 1.2789133 -2.330316 -2.5581203 -9.284712 2.5541477 7.4384885 0.44443986 1.0722473 3.6792207 -3.047528 6.311121 2.4372215 4.2199984 1.9197155 5.625968 6.1739388 4.3584814 8.353602 -4.441902 2.876358 0.49766323 -1.5028896 4.739747 -7.31435 -4.910803 -0.59565675 -12.37214 -1.794771 5.1993113 -3.0154057 -5.090964 -1.2743821 3.4224179 5.56652 -2.568903 -4.080399 -0.555905 3.742892 -0.73585576 -2.0056758 -0.23014417 -0.0922317 2.9982386 -6.485442 -1.5978053 -1.6970531 -0.256341 -3.951704 5.713108 -0.7177899 -0.9727017 0.83442426 5.71304 5.4947495 -0.045274436 -0.25075212 -4.0236278 4.9649453 4.028936 -4.984068 2.812997 -5.561788 -2.1107335 -6.43045 -8.167253 -0.5017667 -2.3389523 -2.353313 -0.38020933 8.122242 3.3863182 3.797535 -2.286163 0.82804614 5.1631174 6.9953895 7.305766 -6.164343 0.6917503 -0.5406011 -4.6164756 -0.9145611 -6.549502 -1.9609691 -3.3926036 3.2532628 4.0426364 -3.7519128 5.100794 2.95131 0.02517438 -2.384128 6.397163 -4.8853927 6.546181 -2.2914257 1.8360656 -11.036846 -0.20294687 5.374037 2.0994282 4.760526	Cefpodoxime is a third-generation cephalosporin antibiotic with methoxymethyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamino substituents at positions 3 and 7, respectively, of the cephem skeleton. Given by mouth as its proxetil ester prodrug, it is used to treat acute otitis media, pharyngitis, and sinusitis. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid.
91848832	-4.6928186 8.24292 4.951091 -1.0270104 0.95037305 -25.710293 3.2908406 -0.7175105 15.267638 6.188637 -0.11837003 -6.4354067 -11.174367 5.8733053 5.945012 -3.218324 6.590182 -12.043471 -29.710714 14.079393 -7.2415104 -20.968933 -14.861173 -7.1086364 -10.831355 2.7233598 4.6476097 7.840278 1.9573524 -9.117698 3.1457472 -2.838615 4.4052095 11.748327 20.648579 1.6938367 -6.532922 13.184979 4.241075 0.9726502 -13.477573 6.2463923 -1.747571 1.6900245 -4.766746 -0.06054926 -0.74906725 9.131569 -1.8631829 27.145716 9.897187 -3.8151553 13.258518 2.8874362 20.387848 -0.16561712 -4.491347 13.217555 -4.131247 -3.3351834 6.8326225 -9.306682 2.7062416 6.6838856 -9.010473 1.0913 6.824828 4.848993 -0.9880476 -9.386859 1.920824 6.175839 -14.981501 5.025604 -0.41976815 -8.214337 -22.514336 13.552943 -0.75609887 2.9460714 -13.526594 -10.236772 -7.753907 4.206532 7.636138 -3.8649096 11.689439 3.5787807 11.065071 -4.002131 -2.2269523 0.2593909 0.18431844 6.654059 -2.8681889 -5.1456795 12.459586 3.345587 -0.46842194 -4.809343 12.631867 -0.84630346 -18.252756 -1.2476873 11.147831 4.295893 -2.6658487 1.6314204 2.5604696 7.715906 -10.279648 7.179821 3.6027124 -2.3845255 18.530785 -12.549933 -5.0006514 7.7994413 13.030799 10.665716 11.458988 3.8714585 -14.208605 -5.1946673 9.307697 -24.484613 21.702555 11.28536 -15.6307 11.655939 0.51686853 7.325466 -17.454874 21.980648 27.16474 4.917985 6.029623 -4.3062267 22.56472 17.800821 -9.411281 -0.45951325 4.353119 6.623247 28.845879 -11.615763 -9.922158 21.586452 -16.411932 2.2286973 10.782259 5.0077395 -13.379449 6.167173 0.8652123 6.4893003 23.66201 12.967476 26.37296 -6.119862 -24.79747 0.9802733 -12.26442 -1.7594886 7.8910594 -3.9789767 35.308453 10.86495 -15.087483 0.45407254 10.521082 14.630909 11.43304 -2.3744493 -3.9808815 0.213672 19.143015 18.132933 -4.740933 -3.099499 -12.919258 2.5513096 -13.140028 0.98570114 1.8355093 -4.0989647 2.9629598 -10.119673 4.3056984 -1.018239 9.9664135 6.763448 3.9217236 7.773482 1.2320725 9.510913 2.8241413 2.0464635 3.1694903 2.9081323 -0.45884234 -2.8872833 6.764842 17.16935 5.8413672 -1.5654274 -1.6013873 0.5575511 -0.42157975 9.703332 2.9427316 -3.2681942 -8.905582 -4.437826 -6.1923122 11.613122 -4.0601277 -0.17612547 7.0028186 -7.1665664 -2.204534 0.6950311 -2.7343926 12.698338 -5.7206407 -11.545228 -12.418643 4.771574 4.594526 7.0052705 -0.38375127 2.8886893 2.0749009 1.4594297 -2.772464 2.2800796 13.05889 -1.0934677 -17.87974 -8.193335 -3.5310333 -1.1660092 -0.86043686 -3.998816 10.69912 2.5830023 2.302428 -9.108336 -3.9483774 -2.338202 4.944559 4.8487206 -7.56468 7.5925956 7.461262 10.715636 0.7003164 -18.523008 -8.096585 4.2592764 -8.211239 -8.632861 2.7337298 -1.9070034 2.4380007 -4.925979 9.217413 7.846863 13.508066 -3.4537358 1.0806532 0.9825478 2.6527643 2.0713778 19.03929 18.12377 -2.595799 -8.606209 10.026898 9.040581 -0.59857285 -2.69969 3.8636975 0.47560883 12.802337 -11.8573475 -6.8833365 -4.441912 15.486066 4.4717255 8.478093 -8.904357 23.012444 -2.501587 5.532764 -20.646904 -3.609942 -4.2781057 11.232222 5.818021	Beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-D-Galp is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at posiitons 2 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivatives. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->6)-D-Galp.
123913	-0.56813085 2.8602319 -0.8183929 -4.3510733 0.8664447 -5.484487 -0.99366266 3.4299214 -2.055647 1.2455616 1.0353701 -4.702816 -0.1676777 -3.412491 -2.2785144 -3.3066912 0.5910729 -0.9864584 -5.3306923 2.2785773 -3.2461975 -4.324971 -2.5479178 -4.25666 -0.9196926 2.305622 2.228309 1.9550925 -2.3893642 -5.052679 -0.45418411 -2.6745374 1.2321694 5.0414033 2.112237 2.3112872 -2.3398275 3.6455913 1.3989695 5.766297 -2.3168876 -0.10157664 -0.6904339 -0.7566508 -6.8549185 0.33503887 -1.3760285 2.6168168 -2.1926146 4.125025 1.7696067 1.4166293 0.67965263 3.0122669 2.4773684 0.065139905 2.395277 -0.09617004 -0.35184166 -2.6751392 0.0063717887 -1.7816844 4.2999415 2.2172523 -3.9601586 2.9012053 3.1767418 2.1516798 0.1690995 1.4163038 1.6957192 3.5539966 -5.007756 -0.124097064 -2.4487357 -1.1698521 -2.465663 0.16149074 0.7587366 4.648582 -4.7715216 -3.593766 -3.0967085 4.176043 3.5068772 -1.8715894 -0.51985204 3.3329368 3.1612713 0.33316845 -1.3119807 1.377271 -1.2434694 3.765116 -1.2838042 0.4105491 0.73000956 -1.7079866 -2.2339432 1.173996 1.9524655 1.3346517 -2.92093 -2.2205637 -0.53475565 -1.6531876 -1.0564013 -0.56121504 -0.35339412 3.6612794 -3.1316504 -1.314182 -3.3297606 1.0476289 1.4151068 -1.8045102 2.2312872 2.5874503 0.97428656 3.8587308 1.6648306 -0.15534335 -3.155672 -0.66628003 1.1218809 -3.4101946 5.895477 5.6892223 -0.35563147 1.7248014 5.8259273 0.229208 -2.916237 4.694628 3.7140431 -0.91971254 -1.7350154 0.4958481 8.803589 0.35473573 -0.29526275 -1.7210222 1.0853826 3.9981158 5.4853644 -6.0175843 -2.5221379 4.619008 -4.5401793 0.7290896 1.9583334 0.1995566 -2.323738 0.7933643 -0.8508697 0.6127677 6.1533027 2.8795307 5.112619 -1.9950166 -6.669118 -0.18988286 -2.2818263 -3.8785324 1.1979251 -4.3908443 6.8536716 3.007202 -3.5987453 0.28672412 -1.2002294 2.6681104 2.1425114 0.58330935 0.3863133 -2.613149 6.8199053 5.407205 -5.679015 -7.090854 3.67037 -1.9225432 -3.7320433 1.7537628 4.2577567 2.7426748 -1.8943467 0.2855097 2.349433 3.3651729 6.3327675 4.5841136 1.3311357 -2.593177 -3.017352 1.0640943 2.1791577 3.1514962 1.5579174 -1.28872 -4.5803857 -2.3349957 1.2502973 3.5048378 -1.2153165 -1.9651551 2.741723 2.6688504 2.1736903 3.1848476 0.52591354 0.8289771 0.30171862 -1.8723499 3.0019538 1.6367495 -5.0414815 -1.6388215 2.9342697 0.7612761 0.3311748 2.4005804 -3.8731587 2.715844 -6.664972 0.5255672 -2.3051658 1.1140158 -4.4417367 2.6044269 -0.27637717 1.0607129 -5.8920374 -2.0554435 1.1672637 3.3401575 4.731884 -0.37485164 -0.81017137 0.10193091 1.8201443 1.4617933 -1.1212243 0.24657968 1.0377018 -3.6783528 0.5412814 -0.21543586 -1.9296124 1.3680472 5.3323593 0.9164697 -2.0662014 2.3416085 -1.0100816 0.9258383 4.6704283 -3.1455495 1.1151936 -2.2493224 0.92044175 -4.7203293 -0.22073321 -0.055478327 2.2890153 0.16436842 2.5668967 2.2364457 3.9259791 -2.7204475 -2.8676612 1.7156098 3.273649 2.880907 3.387087 0.41182384 -1.6016798 -0.88403106 -1.5136776 -0.70653003 -3.0386941 -0.5221773 1.0733821 -0.702378 3.5844665 -1.3080982 0.74963635 0.80867976 2.0655346 -2.0301266 7.1085105 -2.4573226 3.0247123 -1.1950313 -0.85501283 -4.9309397 1.8235046 0.17459376 3.0037725 3.1113873	Gly-Gln is a dipeptide formed from glycine and L-glutamine residues. It has a role as a metabolite and a protective agent. It is a tautomer of a Gly-Gln zwitterion.
53356741	5.219878 14.947903 5.47583 -15.970211 6.08056 -22.802706 -2.6317697 13.362691 -5.5447865 8.239772 11.314639 -22.683645 -3.1567829 -2.409974 -2.602234 -7.9048076 -2.5249586 7.459366 -31.505737 4.853978 -18.094572 -16.93551 -4.9529805 -30.91537 -11.592868 19.860237 3.6041782 18.981918 -11.573133 -13.512083 3.5714447 -9.89204 -0.3501621 17.569632 23.138695 13.082719 -12.731248 33.977802 -6.009946 16.412731 -12.018663 -19.13458 -4.2615743 -5.282368 -24.807142 0.022023559 -5.8544445 10.5589075 -2.4436114 24.119133 20.360811 7.744039 16.528194 12.196652 20.077284 -16.083897 3.5402122 2.716486 -1.3422387 -8.455644 -1.7095166 -28.49204 7.426172 30.76929 9.82686 1.8615212 0.2208188 -1.0372233 4.1852107 -7.215276 -0.669148 -1.524563 -15.5119705 16.296001 -4.216647 -0.06940074 -9.74597 16.895687 2.5841124 4.4322367 -19.88696 -9.3039875 -0.60560167 16.063107 6.2111077 -3.1942685 15.49929 8.892079 30.47608 -13.164426 5.2723184 11.271012 11.47407 -2.1566696 1.9537249 -1.9034373 8.435874 0.52077436 11.877728 16.659756 17.812195 13.134964 -17.923351 -3.3029823 -12.594224 10.255773 2.5095825 8.4137125 9.140349 22.301332 -16.058777 13.16707 -14.804027 -3.1571074 11.603175 -8.236708 -5.2824597 11.2407875 19.359957 24.322174 29.569412 10.788616 -26.125896 -2.552802 10.059524 -37.999702 22.820866 28.678497 -3.9858189 17.2981 25.846615 -10.757988 -14.485162 16.213232 26.744854 -5.3990836 13.533415 3.2901387 36.39098 2.5164301 -17.695202 2.07187 3.7195213 12.713241 35.248997 -35.031742 -14.22191 30.992275 -24.08629 4.395801 14.010208 1.7109654 -20.04292 8.769591 -12.044685 11.195831 23.668264 27.53982 39.34862 -3.8071604 -27.680458 5.665282 -18.67189 -16.306007 18.838781 1.5848494 28.286997 21.016502 -14.553262 14.708507 12.548529 27.198523 0.9759059 -0.61389357 -6.7588997 -1.8287187 36.602364 18.238564 -29.102205 -30.459763 -2.553688 3.1370015 -15.16542 4.101157 17.588133 8.0015955 0.41991296 -3.692893 14.433774 19.32961 9.096522 30.74842 -5.3722544 -1.037343 -1.219604 7.966388 1.96657 15.698517 9.504892 2.5166812 -14.807237 -3.2570589 11.54482 12.90159 8.000465 -16.331514 0.5149678 2.3545363 2.9003892 7.109527 -5.018399 -3.0236506 7.3484855 -18.648174 -3.430541 3.286375 -18.52276 -0.5602654 22.877861 -12.211396 -9.517255 8.996718 -9.877648 14.182822 -39.875576 -2.3034413 -16.06797 1.4766506 -12.492714 19.017963 0.1207656 5.956368 -12.975858 -6.7042437 0.35861418 -0.48609138 29.589357 1.1345369 -14.028762 1.0871671 -3.5550277 -8.33669 6.771291 -6.4850807 15.227567 8.771889 3.874378 -10.507705 -9.094461 14.505505 14.303392 -0.5571774 -4.6756506 10.58929 5.6004024 -1.3172463 11.25575 -24.648485 -17.172874 -4.492028 -0.017783582 -13.880258 -0.20784679 -9.565607 14.367997 -1.7082524 6.0918245 -12.685578 21.26366 -8.767713 -10.381498 -7.2519455 1.4266983 1.9805183 11.178303 30.792955 -11.238596 -15.415983 18.782078 -5.9345155 -8.025832 -6.394961 -7.516884 -4.99391 24.89847 3.589423 0.852247 -3.4054933 17.959398 12.6251335 18.817114 0.8457437 21.780457 -3.0102274 7.6808033 -23.533342 9.659784 -2.3558583 14.847702 13.182764	Ins-1-P-Cer(d20:0/2-OH-26:0) is an inositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid.
25200736	-2.704475 6.8239226 1.3279612 -4.255415 -0.7570013 -18.774199 -4.5423174 4.3295803 5.7091346 2.6668646 8.853946 -11.8186865 -2.757055 13.680758 9.143747 -1.911792 8.476283 -1.8685615 -24.309738 10.176253 -7.5795164 -14.336016 -3.1284163 -9.667268 -2.2348545 1.6909266 0.15056992 11.8909025 -3.1884682 -6.9557524 -1.2753565 -3.057681 6.2436404 8.805363 8.589345 5.417587 -2.044923 8.789204 3.1984107 0.42979142 -7.5826883 2.444265 -2.693419 -8.2452 1.2012024 -0.9681368 8.479446 -2.0469167 2.2122183 17.225935 11.508578 -0.39102748 7.3449697 6.8969736 5.938987 3.5126383 -8.298333 -1.1260196 -4.587144 -1.4926941 -2.5067415 -7.3836493 -3.0574594 3.6853044 -3.1500735 -0.88821507 4.587603 4.183956 -0.7231702 2.54699 7.364807 0.11051677 -5.796471 2.814904 -4.6157384 -7.898171 -15.929545 17.04065 8.598153 10.082964 -3.211269 -10.451529 -2.5948377 1.6592643 4.773291 -1.601143 1.5846955 0.9423095 14.071188 -6.980802 -2.580533 -7.420456 -1.16993 1.5607682 1.8554919 -0.5361158 7.022936 0.5039089 -4.408216 -0.8809386 4.793664 -9.504441 -14.5566635 -3.6517992 6.688827 2.341941 -1.3642373 -4.67638 3.9709237 0.758119 -8.282102 0.5127979 -2.5216312 -0.40119338 14.278554 -6.8642125 -1.2728004 -1.116358 8.315249 11.672939 11.727991 -0.29744214 -11.504723 -6.6501904 10.756296 -16.600101 12.845334 11.1924515 -10.386124 5.798808 3.159829 1.6838732 -14.08855 5.8783526 22.783094 10.5054655 0.42401186 -5.8233633 13.505083 14.64923 -7.6293902 -3.2203243 -1.9298126 8.355427 21.826725 -12.76221 -5.2912884 7.097664 -11.124348 1.7155088 14.291626 -1.3939399 -20.859892 3.2204916 -5.0671325 7.6698565 16.285776 5.9129825 8.064527 -10.405637 -12.49701 2.5010178 -5.64809 -5.265666 13.219068 -6.8665285 24.48049 8.712856 -6.672212 -3.677122 3.3850684 7.713843 10.902482 -3.759448 1.416666 0.095684625 11.797132 7.207631 -5.159959 3.027724 1.1134187 -2.6992686 -16.100195 -3.3373096 5.0754595 -4.085877 -5.9503403 2.2427843 0.5966222 2.221833 9.456465 3.7345176 3.3753626 4.3373413 -9.188492 2.090984 6.5159698 -0.5829562 -1.6748263 -2.9483154 -1.1615415 -9.538284 5.5011177 9.508549 -0.6266525 -1.7583764 -2.2054992 -1.4337947 4.5460634 6.1920033 -1.5314597 5.5897236 -2.6969945 -2.5246167 3.8271842 3.507629 -3.7985127 3.474114 2.6812584 -5.5807843 1.105296 -7.5943146 -7.7406178 3.4116452 -10.010878 -5.5174303 4.3835564 -1.9355724 2.6303275 -6.136695 5.3359194 10.885849 3.6329958 -3.088337 -5.748913 0.2774392 5.3955064 0.16604377 -5.9411354 -5.8554807 0.65830827 -8.35731 -7.813417 -0.38097176 7.573719 -2.5982401 4.8687935 -2.9211743 -4.195256 0.9558799 5.409974 9.099328 0.90017426 3.048464 -1.3386726 2.7618122 3.892716 -13.244535 -0.9330861 -6.5010886 -1.2830148 -10.094204 -3.818999 4.085646 -7.4019117 -0.69690984 2.022094 2.282814 4.8415966 4.085788 3.7989788 -1.8527021 2.4884503 15.115485 16.735518 5.139351 4.6019826 1.1382545 5.0157137 0.81945175 -9.994322 -8.935622 -4.845703 5.154605 12.166262 -8.829739 2.4621117 -4.1911635 13.533763 3.5632699 5.04138 -0.9632193 15.227694 -3.4096577 5.344493 -11.102371 2.3223357 -5.543316 7.3780017 6.6171446	Delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-) is anion of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups. It is a conjugate base of a delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside. It is a conjugate acid of a delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside(2-).
91855883	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824719 -6.486122 -11.610266 6.0927653 6.2101192 -3.7564156 6.811029 -12.336334 -29.572002 14.314035 -7.3989763 -20.366785 -15.047812 -6.9445653 -10.333954 2.3519666 4.6397567 8.083134 1.7963483 -8.537881 3.5201423 -3.1664488 4.0995336 11.654039 20.687265 1.2367092 -7.1271267 13.269583 4.091503 0.8342877 -13.337427 6.024906 -2.0362947 1.4981009 -4.4986415 -0.004717365 -1.0769062 9.974668 -1.8856939 27.35718 9.783368 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.751749 13.490626 -4.5840907 -3.7552876 6.670477 -9.294312 2.6850896 6.658256 -8.997618 0.89066756 6.9024305 4.955562 -0.9974687 -9.1459675 1.5526876 6.1811037 -14.957155 4.7476964 -0.79038644 -8.881933 -22.732826 13.487685 -0.31028906 2.82367 -13.293353 -9.887864 -8.037346 4.248758 7.9410944 -3.8129115 11.709257 3.6441555 11.226466 -3.7008882 -1.9309232 0.49266806 -0.3122953 6.4427857 -2.9663703 -5.651946 11.8098545 3.638749 -0.53201485 -4.781621 12.958441 -0.95787597 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159353 3.939273 -2.3972685 18.635489 -12.817227 -5.1573186 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289059 -4.9064927 9.729334 -24.354025 21.824532 11.183571 -15.604641 11.257681 0.54571223 7.1940475 -17.730225 22.747013 26.900904 5.0258827 5.823395 -4.6629076 22.806746 17.912113 -10.264705 -0.6671397 4.7250714 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686739 2.357654 10.4593525 5.33724 -13.343934 6.094295 1.1107395 6.141402 24.185478 13.328827 26.62755 -5.800734 -24.88982 0.7342708 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.674989 -15.675987 0.2712825 10.221562 14.771436 11.504003 -2.3691034 -4.4036617 -0.15077205 18.951862 18.426796 -4.70821 -3.5937338 -13.192572 2.7359288 -12.779518 1.0429626 1.383408 -4.3403487 3.0244102 -10.050365 5.0189414 -0.65269923 9.544186 6.772223 3.7284 8.288073 0.8703672 9.529584 3.0175486 1.7790236 3.1550965 3.2426012 0.3147775 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.606561 0.89843655 -0.24386126 10.032388 2.6191208 -3.2796803 -8.916223 -4.641253 -6.2198734 11.32622 -3.8611224 -0.17291829 6.806307 -7.0902934 -2.4803095 0.62697023 -2.4734063 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40473992 -4.2765675 10.449598 2.8601084 2.405508 -8.785033 -4.2295365 -2.2563267 5.1177063 4.6394486 -8.071118 7.3378763 7.558364 10.061699 0.7078283 -18.551647 -7.8686614 4.46424 -8.240436 -9.28871 2.9734 -2.1146424 2.4004793 -5.0265994 9.004823 8.400123 14.218525 -3.7329233 1.51759 0.63512284 2.4410276 2.2608433 19.47732 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350577 -2.4357896 3.9907255 0.69037354 13.142958 -12.096896 -7.104081 -4.1059217 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556313 5.5166593	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino disaccharide consisting of a beta-D-galactopyranose residue and two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine and a N-acetyllactosamine.
71296196	6.9656405 15.040092 6.033255 -13.427067 2.223865 -12.813638 -7.163436 10.580872 -9.148649 8.621338 16.431213 -13.626673 3.3124394 -4.4587564 -1.9289582 -7.918196 0.99973434 11.527962 -21.276073 1.6214889 -10.50125 -6.8915405 -0.19495523 -22.270454 -8.43393 11.757215 1.0357951 18.142828 -12.024331 -12.521561 1.4945434 -10.583074 -5.7258487 11.065276 18.065142 12.01752 -6.819863 25.664606 -3.5540605 11.340098 -4.868496 -14.889764 -3.4016643 -8.406993 -19.464163 1.5027547 -2.3727915 7.007727 -3.226801 11.584754 17.431221 8.027413 12.701144 10.4730425 10.850273 -14.171411 2.2564397 -1.5951527 -2.6283922 -8.068508 -1.8700125 -21.205065 3.564005 24.89281 9.253047 1.7450347 2.9568398 -4.054275 10.7752905 -5.1057816 0.9660237 -0.3250647 -11.359794 10.440672 -5.0354624 2.8752933 -6.756906 13.874294 4.931773 5.3985343 -12.320462 -3.2398033 1.1589887 13.272377 3.995111 -1.0013273 8.558261 8.705482 25.259817 -13.188981 4.250483 9.579278 11.889051 -3.271266 -1.793393 -0.48216724 6.3871617 -1.210674 11.131815 11.800024 12.328587 8.475358 -11.063564 -2.9821856 -17.966213 7.3060856 2.4496853 0.7971467 6.9377866 18.233566 -9.534512 5.4733143 -18.05328 -4.0496535 4.1685023 2.205901 -8.656738 7.626887 13.144051 15.945043 24.513206 5.335462 -12.198237 -1.2483956 11.202971 -31.70258 17.970684 24.809252 0.55543673 16.843307 21.445803 -11.767007 -10.229805 10.381867 17.730326 -4.9810762 8.282688 5.572001 27.577377 3.579168 -11.936096 0.03891301 -0.1484764 9.519739 23.964388 -31.099842 -6.986218 24.021652 -17.569117 2.780784 6.4265294 1.2840705 -17.273386 4.031636 -8.212673 7.5936947 11.781124 23.065912 30.86365 -4.292879 -22.011833 5.2970033 -11.622762 -13.933298 16.3313 -0.032867044 14.451406 17.332396 -12.826122 14.753286 9.757374 18.255032 -1.4136353 1.4655418 -5.677547 -1.2333103 29.03526 10.960939 -18.78943 -22.138714 1.196965 3.4521604 -10.624956 2.5489097 13.437328 7.9212112 -2.8665273 1.571849 10.485539 15.163442 4.412231 26.900747 -2.7581022 -1.5096791 -0.41018438 3.44093 6.450221 11.8427305 7.064319 3.6422043 -13.299417 -1.6534401 7.9110622 8.565736 6.414454 -11.13152 1.2071205 -1.1522982 2.2728996 3.9586532 -8.25465 -1.650933 9.167297 -16.768833 -1.0591996 -1.4514318 -9.461299 -4.5005 21.11984 -6.8160496 -7.7027984 12.874368 -10.8799925 10.874057 -35.387104 3.7100954 -11.731881 1.537345 -11.592823 12.274195 4.44078 6.765569 -8.977575 -11.786297 4.180194 0.6099808 24.77699 -1.6758603 -12.072233 -2.5570886 -0.82363415 -3.9553504 6.831007 -7.5371957 8.886394 6.4532704 1.6009532 -3.3269033 -6.024666 17.224102 13.106299 -0.21791491 -1.6116784 1.4689453 4.773314 -6.337872 13.086487 -15.70728 -13.065547 -7.0121207 5.7977767 -11.282373 -0.119378805 -9.330127 12.941039 -0.90538687 2.8027081 -10.256709 15.667019 -8.649776 -8.774425 -4.706883 3.2544715 2.1250856 5.9550443 26.426725 -6.750424 -11.528086 14.83886 -5.9472375 -7.781731 -0.5027914 -8.424285 -2.8543875 18.609598 7.846997 3.9228132 -6.7519665 12.925006 9.662184 16.435858 4.0441766 14.259218 -3.9235706 9.594187 -13.37061 5.609517 0.5949205 7.3075657 10.916956	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol).
637517	2.1413302 3.3008678 0.89790267 -5.6236167 0.6757484 -3.3148577 -2.404931 4.3855906 -5.2404647 3.7782822 4.7283945 -6.5270844 2.1316094 -1.8347839 -0.9314906 -3.8288982 0.66179794 4.852496 -7.698936 -0.28486747 -3.0124626 -2.5742779 0.52233577 -10.621838 -2.1095285 5.954441 0.6995521 7.804518 -4.9391437 -5.0600805 0.1788649 -3.9344068 -0.34415704 5.394962 6.441173 5.5407743 -3.4823956 11.034882 -1.3695748 6.2757893 -1.2426814 -7.0725355 -0.4397268 -1.7604727 -8.478103 1.0818061 -1.7516432 2.462677 -0.9486627 4.7056813 5.445408 3.5095503 5.3532004 5.541381 2.8184803 -5.845972 0.49848387 -1.0801977 1.1393445 -3.2267084 -0.76839745 -8.891764 0.38313642 10.747949 4.382649 0.62106365 -0.28612313 -1.1359305 3.463258 -3.1842191 1.1267914 -1.4723825 -3.8922005 3.9345915 -1.4266149 0.43887973 -0.9798832 5.2136326 2.0526273 0.9095099 -4.966457 -1.3167806 0.8411209 6.8463306 1.4765763 -0.50891536 1.1178339 1.9545187 9.365527 -5.698157 1.9863466 5.4501777 5.8417225 -1.108398 0.27371693 -1.1356579 0.7160678 -0.21216412 3.9812982 5.262135 3.7453194 3.0349116 -4.6180973 -0.8403019 -7.115482 5.116165 0.7103498 1.0590928 3.5003831 6.978242 -3.7762191 4.5314755 -7.683306 -2.416629 -0.31155443 -0.40597895 -1.7186253 4.2113495 4.768298 8.372152 9.645856 2.7998154 -3.1692822 -0.3458389 3.7300804 -12.675067 5.6391144 9.137324 -0.485224 5.7652287 9.366555 -6.2341743 -3.3674362 2.6557634 5.8075533 -2.6206355 3.6399863 2.202464 11.643641 0.70017165 -5.306264 1.2980053 0.7324469 4.2623835 8.452086 -13.178613 -4.809155 8.49519 -7.313561 0.91058767 1.2375917 -1.0876333 -7.0406885 2.6966426 -3.641478 2.6931453 4.222469 8.330742 12.482104 -1.0961254 -9.488364 2.853518 -3.9550443 -5.768317 6.384288 0.48413453 4.3603625 8.374327 -3.9946637 5.8952756 3.1646416 6.718962 -0.6029097 1.6891806 -1.890398 0.11027516 11.137601 3.8415525 -9.414927 -9.153602 1.3108267 0.9581807 -4.0584707 1.2413176 6.7030287 4.0742435 -2.7681727 -0.08490278 4.0667825 7.278632 2.1190763 10.507458 -1.8371162 -1.1477897 -0.06983631 2.2392972 2.4001882 5.5124774 5.0016103 1.4208294 -5.175945 0.07382541 2.5906546 2.6513138 0.8222253 -6.352553 0.9946235 -0.5625447 0.9886782 0.1924969 -3.6438282 0.8677621 4.792069 -8.606127 2.488603 -2.648421 -5.100719 -3.059195 7.359388 -3.3130105 -3.2319937 6.4143744 -5.141387 4.686054 -14.981718 2.575152 -4.591804 0.5230199 -5.2815366 5.6452374 0.91473657 1.2640989 -4.001559 -3.8505657 0.6415662 0.6829771 9.1904 -0.43368036 -4.301268 -0.6987845 -1.6720892 -2.315449 2.1288135 -1.3239006 1.7217828 2.5009568 1.7452884 -1.6247872 -4.083638 7.1138716 6.073537 -1.1100767 -1.7273606 2.0246866 1.7275554 -3.0963988 6.5773344 -5.540402 -6.210374 -4.4928284 1.7762034 -5.18149 -1.8372737 -3.2852926 3.484063 0.6752943 1.9938495 -5.733666 6.4314384 -2.732109 -4.750797 -3.0056539 1.6499155 2.7000027 -0.6106893 9.477001 -3.3407245 -2.2294455 5.437153 -4.3246965 -5.6623845 0.9645064 -1.8968849 -2.0757613 6.698545 3.8595936 1.3111044 -1.5973302 5.963948 5.586688 6.8949127 1.4617273 4.7018056 -0.34335756 2.866838 -4.8884816 4.7504826 0.024833642 3.457589 4.1483335	Elaidic acid is a 9-octadecenoic acid and the trans-isomer of oleic acid. It has a role as a food component. It is a conjugate acid of an elaidate and an Octadec-9-enoic acid anion. It derives from a hydride of a trans-octadec-9-ene.
441434	-2.1841874 16.247255 10.848846 -0.700089 1.2461014 -39.19954 2.8320074 -1.948263 24.820553 6.9801106 -1.7967796 -10.771821 -18.246836 15.820945 9.351606 -4.08707 11.570045 -14.331585 -48.41598 21.79488 -9.557788 -30.080048 -21.228497 -9.580254 -20.516375 6.7797117 3.569297 11.617215 3.4845405 -12.054366 3.1576693 -2.7499366 6.955888 17.25368 34.590572 -0.51091343 -8.695817 19.668125 3.3865185 -0.9522842 -23.483429 6.727911 -1.6882317 2.044124 -6.236856 1.0697052 -1.7428113 12.209196 -2.0263257 38.977535 12.9542 -6.0046797 17.098753 0.27484363 27.5015 3.3285756 -8.212982 17.734798 -6.1822686 -3.3664615 8.356144 -15.40414 0.59501606 13.103628 -9.638045 -2.5918975 5.9080663 7.945036 -2.3827472 -17.118639 0.8470224 9.354927 -16.03208 9.755671 3.5404334 -10.296147 -28.191545 24.485792 -5.227123 4.413584 -14.129093 -14.399309 -8.724521 4.2815104 7.78459 -2.6842098 19.221142 5.4026127 14.470214 -8.02091 -0.5683333 -2.4549186 -0.22292383 3.5314584 -1.1870462 -7.9864616 17.557442 7.575648 -0.6204588 -6.666216 17.27049 -0.87906224 -26.01584 -0.4038987 18.351213 9.868454 2.1164198 3.769417 4.24006 8.365317 -12.493931 12.070381 10.51875 -6.1203904 30.384888 -17.98964 -9.480845 6.7675395 20.73356 14.421041 19.176956 5.254034 -25.32008 -7.071282 9.748467 -38.905323 27.366495 15.307497 -23.36296 16.711079 -1.9700931 7.423217 -20.760021 27.26174 44.0303 9.8344 13.175566 -4.851756 28.378103 25.593994 -15.482003 2.3461034 8.266965 5.799504 42.845127 -13.937246 -17.540596 30.20537 -23.657904 5.254778 19.104506 7.9343143 -19.171284 6.7093453 -1.5682085 15.253172 33.97244 19.456863 36.45645 -9.235121 -32.543552 2.403865 -14.631622 -2.9722185 10.179198 -4.214825 56.499638 13.021095 -17.4899 0.5849802 16.307858 21.114948 15.404658 -7.4500055 -5.986218 3.6685405 24.38897 20.86983 -5.5075183 -0.37057498 -21.802328 3.3354385 -20.76017 0.32368034 4.3644013 -6.496293 8.246336 -16.2088 4.337119 -4.0437584 14.103298 11.217303 3.6906512 12.107534 2.7842562 15.716008 4.376479 2.0474186 3.9700246 3.4289393 1.4300839 -1.4844049 10.866985 25.007996 11.032135 -3.6210568 -5.0865755 -0.05527001 -0.6770624 16.460953 5.238454 -4.331714 -17.179352 -9.6998 -10.354915 14.982113 -4.8961587 2.6891239 11.752933 -12.91312 -4.082957 -5.418492 -0.17979334 18.401106 -6.997027 -19.948586 -19.745352 4.1527553 11.065077 6.3140473 2.7677748 3.733175 6.918895 5.0216117 -6.337814 0.40283206 23.593987 0.653172 -26.604856 -12.72305 -7.710667 -6.2913485 -4.8785577 -1.7827326 18.021124 4.158232 0.7984485 -14.206402 -3.616944 -3.9831939 5.5329957 6.732729 -12.681386 11.029217 15.355447 18.732218 -1.1365814 -28.826935 -14.594103 7.035129 -16.280186 -10.344314 6.3177223 0.40925506 5.0169806 -9.623473 15.393024 6.7548532 14.732047 -3.4439003 1.3922559 3.3938558 0.22607017 1.4559841 29.833492 31.124994 -0.9767899 -11.982296 12.761106 11.889444 3.4609067 -8.281593 0.71808076 -1.5193561 18.097984 -16.625755 -12.725888 -9.509036 23.021708 8.324712 6.9716396 -11.292816 36.54776 -1.0007983 8.618804 -27.04051 -3.448319 -8.227715 16.848946 9.424391	Verbascose is a pentasaccharide that is stachiose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue. It is a pentasaccharide and a raffinose family oligosaccharide. It derives from a stachyose.
123608	0.02950187 1.7493383 -0.822445 -1.5243034 0.14438373 -2.4423003 -0.39656606 2.3141575 -1.1886177 0.96044147 0.2811525 -2.7832382 -0.23988014 -1.4447786 -1.4095135 -1.7197781 1.7680373 0.090488404 -3.5207155 1.663864 -1.3462014 -2.9921505 -1.6116525 -3.1336725 -0.40309125 2.0232315 0.8326463 2.3459163 -1.6727256 -3.3085933 -0.8477107 -1.8047652 1.5127152 3.3862085 0.9021956 1.6650265 -0.6717668 3.8991494 0.15392265 3.5941968 -1.6860152 0.1944003 0.121094555 -0.61997306 -4.389506 0.7083245 -0.32023436 0.81932414 -1.1433605 2.1190212 0.67330897 0.5817493 1.0120682 2.2673464 0.8604964 0.26701024 1.187559 -0.5929638 -0.104818486 -1.6725492 -0.33575696 -2.1448898 2.7392313 2.7260098 -1.916979 0.22960734 1.3230175 1.4512317 1.0944769 0.5354818 1.3830396 2.7583556 -2.7881887 0.426687 -0.85487294 -1.2833519 -1.8341008 0.9265185 1.2666503 2.5050719 -2.3146772 -2.402563 -1.2159951 2.5092745 1.3644748 -1.2980419 -0.476149 2.1660478 2.8545403 -0.82860917 -0.98617333 1.6582849 0.015183076 2.282597 -0.9132105 0.38434637 0.48642462 -1.2035594 -0.32641503 0.49720705 1.0328221 -0.13946831 -2.039382 -1.7385306 -1.4989018 0.028662398 -0.6476169 -1.0890827 0.5431262 2.2214458 -1.4463981 0.054926254 -2.9140031 0.0069309473 0.72570515 -0.9752787 1.3130112 1.5234101 -0.02611798 2.7810524 1.3962686 0.4022435 -2.218775 -0.6869534 0.3599747 -2.410459 3.2317219 2.7734678 -0.52527755 1.877848 3.0013845 -0.768911 -1.798696 1.9795735 2.849782 -0.19285117 -0.44835877 0.71015644 6.0583005 1.4556732 -0.88867223 0.007626772 0.153329 2.699954 2.9394872 -5.021558 -2.4348898 3.3895211 -3.116324 1.3784356 1.4016695 0.31140137 -2.4819756 0.28340292 -1.2332063 1.3559908 4.312382 2.7433696 3.951974 -1.3545485 -4.88644 0.3922905 -1.86847 -2.3135056 1.0319967 -2.4372807 3.8971248 2.3297346 -2.0103362 0.77306676 0.28039375 1.3109573 2.012344 0.50182486 -0.025008962 -0.7566982 4.698236 2.8514585 -3.35822 -3.461587 2.3649888 -1.5630592 -2.876006 0.31672803 3.8659587 2.0369024 -1.8516004 0.6247515 0.43605626 2.173259 4.037808 3.0195408 0.6989686 -1.1404037 -1.8380952 0.49012634 1.7403277 2.1409314 0.96228576 -1.2192311 -3.2071533 -1.3405863 1.6535083 2.378925 -0.058202382 -1.3392637 0.81039983 1.4424304 1.1649187 1.8427051 0.0034793168 1.2304008 0.7780487 -2.2906146 2.2438908 -0.23456809 -2.8775203 -1.9100493 2.2100804 -0.035150066 -0.12984699 2.4910073 -2.5594647 2.326158 -4.8605947 0.39609692 -1.0787718 1.7224331 -2.1251388 0.8643855 0.48958582 0.842571 -3.2090802 -2.019826 0.43933928 2.0798075 3.2888303 0.19122699 -1.3481542 -0.45796096 0.5230173 0.34052232 -0.9957248 0.7205585 0.9008131 -2.633622 0.33955267 0.30684963 -1.269187 0.6095015 3.4412847 0.71031517 -1.559224 0.4954592 -0.53397864 -0.38860968 3.1904132 -2.1725888 -0.17064303 -1.9499782 0.8004036 -3.4954221 -0.014558535 -0.3245692 1.3181543 0.19754471 1.6552871 -0.8656914 1.4504226 -1.9485171 -1.9675469 1.4020156 3.0494096 1.8161371 1.8279319 1.5734987 -1.5732803 -1.1974682 -1.4147885 -0.1660856 -2.5100417 0.15615496 1.0960971 -1.2274514 1.8813362 -0.959381 0.76561904 0.12640229 1.9940219 -0.81769294 4.076233 -1.1940424 2.5127318 -0.7456777 0.014777333 -3.420507 1.1422495 -0.051582627 2.1429589 2.485641	5-aminolevulinic acid hydrochloride is a hydrochloride that is the monohydrochloride of 5-aminolevulinic acid. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has a role as an antineoplastic agent, a photosensitizing agent, a dermatologic drug and a prodrug. It contains a 5-ammoniolevulinic acid.
656822	-7.0272417 15.1537485 -1.609513 -3.2648933 -0.9474248 -30.951666 -6.9962635 3.6357288 9.693762 5.203176 9.906606 -18.919973 -8.49331 23.53142 14.783381 -0.9674478 13.519945 -3.9240265 -38.418762 18.786503 -8.633131 -19.989288 -6.4638495 -17.121902 -4.5581408 2.4741826 -0.014128953 19.2667 -1.0442919 -10.448204 1.3891144 -2.9865775 10.97036 16.101679 15.012019 7.564973 -1.7348695 12.249256 4.1016746 -1.7479165 -14.60082 7.106646 -2.2626054 -11.051503 1.4172516 -5.9505553 11.656638 -1.3751038 -0.05332777 25.46263 17.263083 -3.250401 12.5162 7.0835695 11.521384 2.9043999 -13.237198 -0.18997222 -6.6725674 -3.1828823 -2.881697 -7.8987513 -5.9412494 7.4826508 -8.9976 -1.2265189 4.451785 10.292944 -5.8312397 0.89048827 6.6320987 5.855998 -9.153543 4.2128987 -3.420638 -13.818092 -26.541437 24.592249 13.419862 16.145447 -3.2901218 -14.347371 -2.7605429 3.2135286 3.6604033 -5.363452 6.218084 -4.3263946 19.024246 -8.449724 -2.8792605 -10.282822 -2.5543945 4.2433434 1.6304517 -2.460226 11.028682 3.5717292 -10.107868 -4.0790873 7.089735 -13.237709 -24.984118 -3.0240955 17.889328 3.9391482 -2.335041 -4.6546674 3.7505252 2.9397483 -9.615469 -0.7322348 -0.2838655 -7.1477733 24.551819 -15.780082 0.6256794 4.172625 13.281771 17.954775 15.285186 1.894794 -19.625172 -7.2336187 18.454506 -26.065643 22.93613 14.989524 -17.730322 9.704453 4.9813433 7.1509585 -24.336338 11.767114 35.446884 15.762778 2.5462227 -9.586193 18.657381 25.940924 -14.731843 -2.4127111 0.504899 9.309789 34.90795 -16.779453 -11.995426 12.787196 -22.322792 7.9494805 23.903845 -5.0548806 -33.419277 7.151532 -3.3240721 9.552921 27.722105 7.3618755 13.776962 -17.828888 -19.680128 2.3740427 -9.95404 -4.5122924 15.239098 -8.949838 41.63058 12.665433 -13.549645 -9.266842 3.3690228 6.845184 18.570807 -6.8920865 -0.09478511 -2.339317 16.920195 12.66924 -8.325491 5.8124523 -0.30008128 -1.5215552 -22.53892 -6.3983994 6.6052694 -7.530614 -8.605102 -1.3592799 1.2717332 0.107234284 13.250179 2.3089433 4.0737762 6.165551 -13.380294 4.423475 9.461342 -3.3447137 0.59077334 -0.2973268 3.7339442 -16.162634 7.6417313 17.275537 4.164113 0.13981813 -3.8846252 -4.8909135 9.21462 11.204363 0.8642157 13.674248 -5.086982 -4.290521 4.9456196 8.169217 -4.8725863 6.116152 5.9902043 -12.273526 2.7906966 -14.917785 -10.572286 6.660012 -13.863649 -12.26889 1.4520242 -1.6512909 7.444821 -5.8857665 9.1820345 19.816277 6.2567225 -3.5938845 -8.689023 0.69491464 5.825987 -0.037747793 -10.686314 -9.742474 -5.45475 -14.297949 -11.555139 0.903141 6.687479 -5.6191163 8.597221 -5.622414 -6.847409 -1.3032076 9.138168 16.415245 -0.93395245 5.834152 0.94712955 7.7801466 7.761629 -22.56889 -3.2086968 -6.1978583 -8.79726 -16.168627 -7.008662 4.3087025 -12.020961 -4.126771 8.122147 4.7140965 7.657887 5.017936 5.125529 -2.7665594 2.4539292 20.84114 29.70625 8.050413 5.7685246 3.1738288 6.9687004 1.6666623 -17.009445 -15.430405 -5.726673 9.755954 18.630726 -16.97798 0.91927516 -5.7354693 22.4547 4.5819297 2.8628454 -2.7834692 27.58366 -3.353839 8.3905115 -19.222523 6.28692 -7.4667573 12.166741 15.921996	Sennoside is a diastereoisomeric mixture containing sennoside A and sennoside B that is used as a laxative and cathartic. Its components are found in senna (Senna alexandrina, also known as Cassia angustifolia), where sennoside A and sennoside B are present in equal amounts, and in rhubarbs (Rheum rhabarbarum), where sennoside A predominates. It has a role as a laxative and a cathartic. It contains a sennoside A and a sennoside B.
7699	1.8822372 9.470182 -0.0040755123 -11.711079 6.9079556 2.6057398 -6.4225416 4.489686 -6.096589 4.48113 8.25164 -7.1231494 -3.010714 3.388478 -0.4491412 -6.9370546 0.917657 5.827336 -15.580286 3.2026708 -9.708279 -4.7123075 -3.572931 -19.2556 -8.068254 5.2121043 -0.12820825 22.34172 -10.798932 -6.021408 0.014662445 -2.140904 -0.73791987 10.626588 9.981891 5.9245434 -0.95252573 26.361301 -9.359965 -0.55931973 -7.9544816 -5.158526 -1.5940754 -7.6271615 -11.657688 -4.127891 6.4414825 -3.5011091 -0.96639574 13.595813 13.246474 -3.1928267 6.560298 -0.7745027 2.2374961 -8.558744 -0.2894225 -5.6664224 -2.7477489 -6.7772326 -2.9956648 -7.9906354 3.0448103 12.983969 6.963742 2.222233 2.8165376 -12.61081 5.6088667 6.037481 1.3973908 3.4977567 -3.811157 10.049844 -6.7610765 6.8827972 -8.94376 14.735799 2.7743366 4.435647 -10.152995 -6.452654 -0.0010688901 -3.6027498 -1.660963 -4.283882 0.26455405 8.438392 32.026283 -4.216288 -4.5054674 1.8262137 4.2936754 0.35463646 -2.9932225 -4.1468415 4.389122 -9.720485 7.3237853 10.672578 6.0156937 4.421309 -5.3885937 -8.875175 -8.7318125 4.442929 7.147629 -11.220591 1.5425746 24.103027 -17.098436 1.5813197 -18.475042 4.4602995 10.081045 -1.36048 -0.40019822 2.1295705 -0.32554394 17.507618 13.507441 -0.17556988 -15.204396 -2.3124156 7.6101685 -31.700996 24.031563 11.956017 -0.8448769 14.119892 21.94347 -14.909367 -9.556233 18.629982 11.294565 9.313001 -2.984773 2.0832667 19.64667 7.871644 -11.765671 4.719883 -2.2414386 4.065769 17.313519 -23.13428 -6.2163687 21.486498 -16.677551 5.5304112 11.119898 5.631976 -2.0721254 1.370996 -10.79281 9.902785 12.190495 16.177942 20.151611 -6.904638 -15.993893 -5.523952 -14.838179 -8.20921 18.501669 -4.2813525 12.859871 10.697442 -14.154334 11.704344 15.937378 10.5363455 4.7638783 -8.125347 -0.9083148 -8.244904 22.769531 8.108737 -16.245771 -17.437181 2.9586682 0.8425891 -8.965229 -3.531929 6.475467 8.642966 -2.0878646 6.5000067 2.1574147 5.581478 6.964103 12.472794 -3.2037077 2.2903666 -3.9501226 -4.510035 -1.5226574 7.354112 3.980408 4.01312 -16.719774 -5.2232623 2.8140075 11.300349 6.096676 -4.217398 -4.9743257 1.5405283 -4.6914315 8.53963 -13.190624 -7.389067 1.9931957 -15.3307495 -0.28486243 6.082741 -9.026107 6.747604 7.2604847 3.0015275 4.2541366 4.892468 -12.259852 3.189881 -24.787975 -1.1637814 0.3818193 -0.8262711 0.5205454 0.060534112 1.1509178 8.415236 -5.626183 -9.877618 -1.2499467 5.0641074 15.510016 2.855085 -6.5381517 2.1000082 12.22892 1.4523593 4.1308064 -7.1987786 6.783209 -2.4443748 9.735242 -2.3459613 -4.7264147 9.054363 4.7226577 2.6643732 14.291399 -3.5379298 -5.4976673 -2.1898742 5.754448 -17.509209 -1.0605514 -7.952777 3.4255261 -6.7532697 -1.859258 -7.928217 17.656996 -2.6112208 -3.526505 -0.48588875 -0.56015235 -5.886288 -4.833873 -3.5622058 11.5003805 -0.27748996 18.88742 12.84048 -4.6590743 -15.414542 5.524169 2.9010158 -4.678598 -10.397678 -10.171488 -5.2180057 16.473259 0.45198193 6.384551 -5.892355 9.226257 3.1118436 0.5063449 6.889657 14.3498335 -2.7214484 18.221565 -11.808295 -0.05970771 3.5598776 2.3532662 10.923676	Benzonatate is the ester obtained by formal condensation of 4-butylaminobenzoic acid with nonaethylene glycol monomethyl ether. Structurally related to procaine and benzocaine, it has an anaesthetic effect on the stretch sensors in the lungs, and is used as a non-narcotic cough suppressant. It has a role as an antitussive and an anaesthetic. It is a benzoate ester, a substituted aniline and a secondary amino compound. It derives from a 4-(butylamino)benzoic acid and a nonaethylene glycol monomethyl ether.
75778	4.6313643 4.8802953 2.67729 -10.870313 4.185914 -5.334829 -4.1060452 9.512081 -8.859471 4.9758577 7.7718344 -12.960093 2.050018 -6.3700123 -3.7305412 -6.657107 -3.1294098 9.630442 -12.567869 -2.8722782 -7.818466 -4.4400287 1.6722474 -20.743946 -2.9891639 12.278201 0.03055628 12.364656 -9.644445 -7.250537 2.1365452 -7.6523476 -1.300942 8.321907 9.451009 8.215739 -9.006983 23.074646 -3.8568473 11.632023 -4.009031 -14.673182 -0.5650574 -3.4655912 -15.120488 -1.3857058 -4.9017673 5.302548 -0.38651884 10.25403 10.792992 5.6994023 8.531231 8.630721 6.6718955 -12.261095 2.9055424 -3.5026124 1.6074314 -4.0482225 -3.9911084 -17.135597 0.73654604 19.735691 11.503711 0.9550525 -2.7169409 -2.8983378 5.198998 -2.5633507 -1.3872458 -4.9602385 -6.4847546 10.357085 -3.0199986 0.73060477 -0.5288641 9.322563 1.2946553 1.1909127 -10.919229 -2.6618783 0.8586751 10.687792 3.3134048 0.027283069 5.5347176 4.846423 19.221584 -9.723644 4.863912 11.82433 8.99478 -2.1792452 1.7563617 -2.7642918 2.874988 -1.1171514 10.095177 13.195458 8.392981 7.9503913 -7.045895 -0.1134625 -15.302812 9.472156 4.3169827 2.1215146 5.6986585 15.253014 -6.908463 10.935046 -12.2129 -2.2120304 1.9951081 -1.1972089 -1.3693041 5.908629 9.43902 14.85097 18.184475 6.3486776 -11.568291 -1.3598703 5.3770723 -22.912067 10.200039 15.259655 3.9814675 9.733047 18.628025 -12.592365 -5.4541636 7.0542965 10.057409 -3.1013165 8.386365 5.832511 19.84229 -1.3651981 -11.637993 2.8630185 -0.31762806 6.86761 16.784267 -23.267097 -8.723066 17.206297 -12.468023 2.879456 5.5264373 0.22854239 -8.828115 4.43123 -10.024423 6.622916 9.437907 16.553267 22.94427 -0.41433954 -15.289245 3.02094 -10.02424 -11.694285 12.557769 2.7961376 8.541 15.729519 -7.3434196 12.177204 7.6522865 14.124258 -3.1555688 1.7449825 -4.114671 -1.3919665 20.990824 7.669618 -20.739243 -21.189531 1.9587721 2.6071303 -6.9520288 1.9014702 11.437132 7.554395 -3.229552 1.3839586 8.221155 14.694017 2.8586354 19.907099 -5.505336 -0.0110787 -1.2391667 1.3220159 0.6370997 11.868514 8.831398 3.335394 -11.995335 -2.0895095 5.0279903 5.7985697 2.3316522 -13.429959 1.2179174 1.1149535 -1.0644183 1.5247173 -8.234483 -2.3064244 9.62121 -15.734627 0.5779141 -1.607611 -12.055315 -2.92293 13.399262 -5.381588 -5.6682653 9.299191 -8.969749 7.0890145 -29.121557 3.8374803 -7.6379275 -0.28872597 -10.7030735 11.830176 -0.4327402 2.9028833 -9.240367 -7.652985 0.42944196 2.0603464 18.481588 1.1468086 -6.3783555 2.972898 -1.4045054 -5.5006847 6.201382 -3.7006798 4.5893307 5.8391523 5.8806415 -4.2041354 -6.2990103 11.681225 8.677181 -2.6321285 -2.11149 2.5077214 2.1137073 -4.6945105 8.602885 -12.293682 -11.323932 -7.6667233 2.3414743 -8.820313 -1.1486453 -8.048643 9.994205 -0.7972957 -0.39395535 -11.986911 11.354708 -4.34733 -9.083469 -7.3283553 3.0739834 4.093058 -0.13999563 17.1875 -7.6157784 -7.6984243 12.304348 -7.0694103 -8.486025 -2.9447727 -5.560758 -4.8989115 13.2101755 7.069838 3.665658 -1.6492419 9.68623 9.390864 12.9914255 4.872284 9.034439 0.9298563 6.7640014 -11.5220785 10.052886 -1.3711863 6.535244 8.807324	Stearyl palmitate is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of stearyl alcohol. It has a role as a cosmetic and a coral metabolite. It is a hexadecanoate ester and a wax ester. It derives from an octadecan-1-ol.
46878398	2.8463972 11.313567 3.6125653 -5.2245636 1.7824391 -17.045454 -4.5868773 8.946067 5.6295214 5.955564 7.7126546 -10.96482 -4.559053 7.7168202 2.716931 -5.6190567 -0.023866177 -2.4276974 -17.604118 7.0630608 -13.249797 -10.569041 -13.590973 -6.5022593 -9.5236 2.9944866 0.6573392 6.9754467 -0.526043 -10.123202 0.06888476 -2.5239513 2.554975 5.078079 11.891735 1.6468287 1.5894741 8.914104 2.9060857 2.3734047 -9.076672 0.39035118 -2.2283847 -1.3397115 -7.665019 1.5055938 3.9901893 0.72575116 -2.0978818 6.7188573 12.435852 -2.229244 7.452975 6.78855 10.660933 -2.6820543 1.0367403 -1.9056182 -6.896264 -3.7477365 2.7477202 -4.883232 3.729014 2.5649776 -4.412498 1.4869456 4.2274904 1.9781305 2.4785573 -1.3363891 1.0812523 3.1554708 -9.97634 0.4844212 -4.456529 0.71324164 -10.447445 5.2989573 1.5910381 3.8974924 -4.5081663 -8.749318 -0.94996303 3.4326453 1.1091497 -1.3492106 7.0728397 5.371786 4.8845835 -3.8560889 -3.09494 -2.2150035 1.0318611 -0.6533266 -4.5354123 1.0597717 7.0074897 -0.6837263 -1.4121008 -1.368708 3.777504 0.7905689 -9.63957 -2.2799761 1.0904846 -2.9483242 2.0692782 -1.8885589 2.7994773 8.941868 -8.6358385 -1.5180954 -3.4404333 -1.7326257 11.883982 -3.110025 1.3226489 0.83381844 11.2774515 6.839454 12.755942 -3.5395405 -16.268923 -2.0084074 7.6714373 -10.913982 18.051556 10.037778 -2.7384682 6.961145 5.527202 1.6793637 -10.978825 10.737172 16.168608 3.2516577 4.9782133 -4.936025 15.221297 8.415296 0.8659198 -2.9008954 3.1092625 9.844167 15.051344 -8.732298 -2.2880263 13.738548 -10.648484 1.3193519 8.958256 1.3029747 -15.345649 -1.6544043 -1.0498978 1.7072983 13.282468 8.416925 11.070687 -4.4944797 -8.834525 1.7819506 -10.973081 -6.3378596 3.5369415 -11.75218 18.820776 5.075674 -7.373895 -0.14526586 3.0630615 2.0869203 9.357713 -4.9514484 2.3875008 -2.896213 7.9224663 3.426837 3.9200864 -2.3065786 1.1744068 0.43395573 -3.3710158 -2.4536324 6.369483 -3.4618483 -1.9608897 -1.1398172 0.9372868 -1.0857663 12.414452 5.2519474 0.005415201 -0.5612309 -6.9201655 2.2760453 -0.7947265 -2.5499709 -1.7385907 -2.877715 -3.2632022 -4.9866304 6.3641753 11.130534 1.9064407 2.61005 2.9041348 -2.3716059 8.128076 8.751663 1.1051216 1.7438817 -0.9695072 5.717846 0.11019886 6.2626987 -0.69111556 2.91894 3.4233572 -1.2506733 -0.5043441 -10.832178 -6.3865213 3.5010338 -8.074053 -6.9952517 0.324189 -3.509218 0.8687636 -3.2032053 -2.8277278 6.3310447 -1.5541956 -1.4746766 1.3699424 0.8811496 10.025784 -2.0863621 -1.0664918 -1.5993749 3.6159768 -4.651015 -5.090885 -3.2687886 8.603372 -0.86070925 1.2744474 -1.2847458 -2.6996772 -2.973744 7.669653 5.6041956 3.2011433 1.2008928 -1.4121643 5.7105565 2.023808 -12.484535 -2.72298 -3.4379756 -1.6281334 -4.4671235 1.6019123 2.7402918 0.09549512 -0.62275296 0.6481632 2.4550536 4.166225 -0.6853854 0.48535317 5.0856256 8.944849 2.2881455 15.70454 1.8446414 5.494419 -6.26007 -1.41797 2.4453197 0.88511443 -5.613147 -2.9792013 -0.5088835 7.0260296 -7.197547 -0.20937023 -6.346132 3.6455023 -4.2164617 10.355532 1.2883738 8.703546 -6.142596 1.3781744 -7.445149 -3.581279 2.5451844 4.106141 3.6799095	N(6)-(1,2-dicarboxylatoethyl)-AMP(4-) is tetraanion of N(6)-(1,2-dicarboxyethyl)-AMP arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a N(6)-(1,2-dicarboxyethyl)-AMP.
25244913	0.20085633 12.635523 2.8067088 0.20954344 2.4948008 -22.669964 1.8151324 6.862927 13.51809 4.2907777 5.031991 -8.145885 -7.3633013 11.004766 3.2020445 -5.019127 4.448022 -4.466692 -25.48518 12.781272 -10.989798 -16.10668 -13.951533 -6.046007 -10.67721 1.1291577 0.76962453 8.865046 -1.9207641 -9.996492 -0.18633534 -2.515121 4.099565 9.4904995 17.74407 3.110712 0.051625192 9.964676 0.43886 -1.0746056 -10.004697 6.188645 -1.4762197 -3.7330177 -8.336975 1.0698107 3.372172 4.5592284 -1.4870545 11.925155 14.847087 -3.8974192 9.6612625 4.880704 14.915909 -4.548883 -3.8769946 1.7159194 -8.309973 -3.8866153 4.803875 -5.681194 4.1563497 5.9552135 -6.21329 2.412387 5.12205 4.214648 3.5320516 -6.319667 3.0345294 6.2862077 -13.52758 4.8476124 -1.2407013 -3.9686317 -18.585182 11.01935 1.8465823 4.2932024 -7.663866 -11.381453 -3.289001 2.39713 1.2748185 -2.659202 12.953994 6.100511 9.949831 -5.6033683 -2.4641361 -1.1162643 2.6305146 3.746961 -6.474746 -1.1731436 12.266644 0.07672274 1.9952447 -2.5793974 7.9828935 3.0750015 -15.864772 -1.8094764 6.221564 0.036661364 1.4953507 -2.1650846 3.2387004 11.240714 -11.22804 -0.83957714 -0.8528105 -1.5042169 17.218147 -5.037692 -2.31392 0.69555914 12.321787 8.634702 12.901061 0.07015682 -19.005747 -3.4407434 9.562204 -19.96051 21.12792 12.151657 -5.841257 13.944175 4.185419 5.046801 -16.339169 16.539324 24.884178 3.6040175 10.237652 -1.172558 18.597044 16.305973 -2.1042044 -3.022263 2.9652832 7.7393613 25.877937 -9.081463 -4.451557 21.661818 -14.264893 1.3369472 12.18281 4.220754 -19.28186 0.35146555 0.505376 5.5361266 18.886131 12.508195 18.246498 -7.1535296 -15.057072 1.7723308 -16.895927 -3.7592442 6.87095 -8.807869 28.791395 8.072131 -15.056861 -1.5021033 9.073973 11.05442 10.759088 -5.3630257 -2.1480238 -3.25153 17.892086 10.9027 3.3379707 1.3865051 -7.372811 2.0994258 -9.872475 -1.4211674 3.6762986 -5.0620437 1.2403804 -5.873975 2.627991 -4.0150065 10.882445 7.439017 4.157815 2.8847966 -4.307002 7.122741 4.2636075 -2.1572409 -3.7550468 0.8369835 -5.174425 -7.0408025 7.193978 15.000252 7.7719913 4.1365623 0.47829965 -2.401169 5.3815746 10.529179 3.275221 -1.5315094 -6.2842593 1.4377198 -4.494685 7.364898 -1.8460698 3.3304594 7.6891017 -4.7232504 -3.8732703 -6.9757957 -4.941066 6.191215 -6.595641 -11.119445 -8.012199 -0.9200793 2.732285 -0.31479502 -0.29118747 6.3037834 1.4766506 1.5525085 -3.5695753 -1.4321756 12.439176 -2.1757514 -10.033826 -6.032299 1.449413 -4.515475 -4.2325892 -5.0604715 9.962594 -0.058875315 3.278804 -5.213293 -2.1977465 -1.9193667 7.392599 5.739344 -0.9304806 3.8710704 3.6427336 10.496186 -0.08393562 -16.106506 -6.312048 1.5499076 -4.5660768 -4.964423 0.033423446 -0.85749614 2.110492 -5.123347 4.528561 4.1485415 7.675353 -2.9352896 2.0273147 2.9598603 5.4096165 -1.4954329 17.385284 13.012746 1.1986969 -10.027126 4.442741 6.5487895 1.8695717 -7.358899 -4.1868396 0.5479711 10.174128 -10.816761 -4.1569753 -7.1267548 10.18176 1.3902282 6.2218223 -5.101739 18.164745 -5.808534 4.691126 -13.336408 -6.12676 -0.79121566 6.8502674 7.1556726	UDP-N-acetyl-alpha-D-galactosamine(2-) is a UDP-N-acetyl-D-galactosamine(2-) in which the anomeric centre of the galactosamine moiety has alpha-configuration; major species at pH 7.3. It is an UDP-N-acetyl-D-galactosamine(2-) and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-N-acetyl-alpha-D-galactosamine.
11829598	-1.5577399 2.4558456 0.18267298 0.21370977 -0.8993647 -5.281668 0.023262084 0.3858028 3.6226132 1.6168784 -0.21146816 -2.362649 -2.067211 3.045393 0.7448137 -0.6798352 2.3319335 -1.5245743 -7.5005045 2.935701 -1.4598103 -4.808821 -2.870863 -1.4856255 -2.5850897 0.5029321 0.9748953 2.807171 0.31953254 -1.6819317 1.1759468 -1.5891861 1.7798285 2.9330196 4.7294383 0.8034756 -1.2038373 1.9085337 0.02743423 0.1604699 -3.1603625 1.3843132 0.06486583 -0.13044608 -0.9294349 -0.9956573 0.61313295 1.763104 -0.14649014 5.579997 2.4322248 -0.61005825 3.2880697 0.6005269 2.8963735 0.21938199 -1.6921096 1.623151 -0.6456109 -0.5533898 1.0449793 -2.1193671 -0.39149064 1.5391191 -1.5134428 -0.22710837 2.1752589 2.8529673 -0.08682978 -2.026246 -0.12273193 1.0759833 -1.9729766 0.9745861 0.84448576 -2.1650386 -3.8363123 4.59241 0.15532747 0.9065055 -1.066147 -2.1662397 -0.17885965 0.35481185 1.1413243 -0.719517 2.9224343 0.09621005 3.3257928 -1.8606619 0.10412344 -0.19117273 -0.20098706 0.6262023 -0.8334894 -0.92614526 2.5595684 2.0501416 -0.4615668 -1.3675877 1.9831069 -0.75451505 -4.7099447 -0.14622267 2.981264 1.0277249 0.09981219 1.1034453 0.4794463 0.77481014 -2.4085855 0.9888827 1.032517 -1.6859474 4.709932 -2.7460248 -1.280386 0.63824624 2.9460711 2.864773 2.858868 0.1507191 -4.4360733 -1.7727379 1.9655093 -5.0433226 4.7965207 2.3746996 -3.1581845 2.908967 0.9058709 1.7846038 -3.3389812 3.5468292 7.0175276 1.807754 2.6665673 -0.3353945 4.2778025 4.4155273 -1.9204268 0.14020044 0.62431 1.6610357 6.324201 -1.9825177 -2.428664 4.306168 -3.9964857 -0.021894574 3.4969192 0.26955155 -5.1774445 1.5020009 -0.16414826 0.8033804 6.227086 1.9369408 4.607235 -1.9713657 -4.6503515 0.6289717 -2.6087348 -0.8611533 1.7466962 -0.834697 8.746775 2.3070803 -3.4880426 -1.4177032 1.639526 3.3430867 3.4912949 -1.0786982 -1.5384265 -0.5901532 3.1793473 3.5063791 -0.11421347 1.0781873 -2.7903998 0.10588038 -3.6276891 -0.34167996 0.2082116 -1.5009518 1.6671686 -1.4478384 1.4693897 -0.7147111 1.50381 1.613205 0.8311882 2.147773 -0.3154752 2.456075 1.2019905 0.047549188 0.34577784 1.0885917 -0.33274698 -1.6619439 1.3642075 4.4612117 1.0711946 0.35461763 -0.5831654 -0.8457152 0.76582825 2.2130997 1.4750307 -0.14005855 -1.0511595 -1.8080908 -1.5783408 2.1635494 -0.77519774 0.3444668 1.346744 -2.1925523 -0.4174596 -2.2319264 -1.2110137 3.1576633 -1.1448944 -3.1167967 -2.1471136 0.4060362 0.87611294 -0.04259097 0.8928629 0.71685386 1.8422184 1.1847099 -1.4333607 -0.58052486 2.8389578 -0.05458812 -2.9745898 -1.7063468 -2.1968317 -2.380163 -2.0190256 -0.14785944 2.7847295 0.40240943 0.2208032 -1.090899 -1.2742207 -1.2837152 2.4735072 1.8619019 -2.2243648 2.185273 1.3662367 2.06118 1.1437981 -4.166114 -2.1262405 0.8475285 -2.356604 -2.3318183 0.23951688 0.07009013 -0.73751575 -1.1876851 2.3044188 0.7642577 2.1471019 0.44110632 1.086508 -0.35539508 -0.029936388 0.7965544 4.349752 3.9207973 0.3674122 -1.0130845 1.7616339 1.6497072 -2.0738797 -1.0058864 0.048331354 1.45199 3.4969404 -3.1340067 -2.50492 -0.953414 4.4138293 1.6759034 0.51397765 -2.2515593 5.7392826 -0.2716513 0.9449219 -5.085061 1.0023552 -1.7908574 1.5681543 2.330053	D-lyxono-1,4-lactone is an aldonolactone obtained by cyclocondensation of the carboxy group and the 4-hydroxy group of D-lyxonic acid. It has a role as a plant metabolite. It derives from a D-lyxonic acid.
51351801	-3.378205 9.00395 5.3659263 -0.3317097 1.1108854 -25.42624 2.8154411 -0.8481963 15.454319 5.366735 -0.9987725 -6.769689 -11.627399 8.014475 6.0463915 -2.9716833 6.519952 -10.879989 -29.993946 13.9002495 -6.893421 -19.416313 -13.9714985 -6.6644626 -11.474095 3.187942 3.4263465 7.227292 2.163887 -7.9391375 2.6807625 -2.0154104 4.408877 11.198294 21.130716 0.65026724 -6.1973658 12.446878 3.5395896 0.4179418 -14.198508 5.0080028 -2.0797162 1.8272605 -4.177796 0.48275697 -0.7798535 8.5398855 -1.5238715 26.271612 9.003042 -3.5822322 12.423178 1.5314544 19.237253 0.38725948 -4.7269254 12.057488 -4.1310983 -2.7228746 5.8404636 -9.36854 1.5947088 6.7084227 -7.7930436 -0.015222073 5.437951 5.234607 -1.6461512 -9.944103 1.6426109 6.070327 -12.345161 5.5136175 0.57974315 -7.847579 -20.646639 14.047771 -1.618398 2.6088707 -11.281609 -9.70909 -6.7601194 3.4897346 6.4829216 -2.6379187 11.8643055 3.390593 9.778668 -4.4399633 -1.5154771 -0.74163103 -0.14332536 4.5555015 -1.8274854 -5.7626967 11.516109 3.9037213 -0.24630652 -4.5976844 11.66354 -0.68028134 -17.413656 -0.76945746 11.6845875 4.974271 -1.1210829 2.6074612 2.6469793 5.851186 -9.244237 7.422668 5.1094303 -2.975022 18.194342 -12.13079 -5.4046936 6.521183 13.0302925 9.94379 11.788288 3.6337833 -14.74336 -4.9457946 7.650071 -24.009033 19.745205 10.325374 -15.596883 10.634181 -0.13913983 6.022125 -15.0780115 19.75004 26.946945 5.446705 6.905393 -4.0075974 19.731468 16.955717 -9.737085 0.2515691 4.9870853 5.3743067 27.888092 -9.403197 -10.18124 20.068682 -15.832391 2.7659144 11.690461 4.7853355 -12.474125 5.0855894 -0.02938138 7.5545497 22.838284 12.224643 24.607897 -5.8406243 -22.872034 1.501156 -10.823299 -1.361989 7.462716 -3.439642 35.137386 9.55213 -13.006109 0.07958082 10.114423 13.960609 10.62742 -3.137255 -3.694422 1.337164 16.745968 15.7678795 -3.8606458 -1.6728168 -13.267673 2.6065025 -12.812603 0.2546936 1.8054115 -4.5890107 4.2632256 -10.624173 3.6955712 -1.6607091 9.065587 6.681091 3.1857836 8.01862 1.1015054 9.811494 2.2003353 1.8127184 2.684463 2.523518 0.643739 -2.0770748 6.7381644 16.179682 6.375932 -1.4854946 -2.8390386 0.45269817 -0.38497055 9.937104 3.132254 -2.8122106 -9.588507 -4.571886 -6.5741625 10.725505 -3.2950535 0.46388024 6.6835485 -8.169264 -2.6617262 -1.2771404 -1.2457342 12.158389 -4.942345 -12.155212 -12.187093 3.441174 5.717198 5.412005 0.4898457 2.8246908 3.2684896 2.4516623 -3.3768036 1.5500904 13.874312 -0.7299575 -16.94214 -7.776946 -4.6019373 -2.4676204 -1.4848161 -2.5791008 10.932324 3.0399098 1.7972953 -9.004241 -3.213512 -2.495034 4.314994 4.524145 -7.9857345 7.3830314 8.565901 11.090892 0.09942217 -18.462202 -8.657503 4.5258384 -9.023318 -7.8240223 3.2131672 -1.0046694 2.3559644 -5.1434875 9.414594 6.3586454 11.924395 -2.280637 0.9654444 1.3836347 1.5661482 1.1663307 18.879862 18.494148 -1.6546211 -8.551451 9.303061 8.265414 0.8641905 -3.8250427 2.7315686 -0.18639503 12.355227 -11.248757 -7.2027326 -5.3270535 15.041203 4.737291 6.119922 -7.7113986 22.25008 -1.7690585 5.572569 -18.60182 -2.865808 -4.610439 10.420835 5.347424	Beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-beta-D-GlcpNAc is a linear amino trisaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having a beta-D-galactosyl-(1->4)-beta-D-glucosyl group attached at the 6-position. It is an amino trisaccharide and a glucosamine oligosaccharide.
13804	3.0078094 10.823386 0.012979716 0.3845765 7.083655 -15.603209 -1.2640756 6.4207344 5.9593315 5.309519 7.65938 -9.381355 -3.5741873 12.7630625 2.392874 -4.8653626 1.4770066 -0.92950785 -21.385561 8.446752 -6.613012 -10.814373 -9.6825 -3.2364655 -9.922761 3.9327023 -3.0089922 9.490494 -2.3701837 -9.439378 -0.9407383 -0.8015781 1.600962 6.063654 12.612824 3.1928241 0.69454336 10.148439 0.7835285 -2.4829395 -6.7439394 3.6360009 -3.4826512 -3.3620949 -10.778041 1.5873051 5.7756424 -0.63551366 0.23755556 3.1532962 11.353255 -3.7123156 7.3347006 1.7331414 10.480818 -4.4164476 -2.6812272 -2.1661043 -7.0377913 -6.252453 3.8927748 -6.15216 5.562956 6.2786093 -3.796577 1.4191998 2.3574347 1.467539 3.45273 -3.635812 1.599721 4.337962 -10.577269 5.5643697 0.73900664 1.8029406 -12.96069 8.412256 2.0611079 5.008976 -3.1391902 -6.3339324 -1.2308294 2.107604 -1.8198458 -0.90388465 10.054147 4.8776836 9.084583 -4.534311 -4.2054033 -2.6979532 5.0146837 -0.58677053 -5.9697695 1.0511876 9.501973 -0.9841065 3.2613716 0.7057698 4.9764805 3.3007174 -8.258229 -0.4797743 -0.7118056 -0.18925956 3.6517558 -3.9768794 5.0731764 11.781552 -10.282826 -2.0489352 -6.0497503 -2.2182608 14.601127 2.0943444 -0.9332071 0.21242651 8.31152 6.0836153 11.747576 -1.9547653 -15.730473 0.2681033 6.0425577 -17.889168 17.827393 12.114624 -2.9406128 12.603283 4.7316065 0.6862139 -10.669961 8.763523 16.682367 3.3660944 8.637132 0.8752868 13.470901 9.3533 -1.3224001 -0.24528316 2.0784235 5.098321 19.111551 -6.911527 -1.969533 17.237583 -12.070953 2.096354 11.4729 0.5250968 -17.648386 -0.29626888 -3.62322 7.6141443 10.726112 11.333449 13.694895 -6.2476115 -6.710541 2.2735136 -13.99941 -4.6403327 6.6171055 -7.270203 18.742235 7.8660746 -6.6138344 0.54322463 9.103278 7.8682227 8.591366 -2.275617 0.22858062 -2.1636791 16.350792 3.6865761 2.0855508 0.31639743 -3.026227 1.5016207 -6.118774 -7.574529 6.68751 -1.1667215 -1.8228978 -2.5797713 0.95920914 -3.0926507 11.820536 6.7795973 1.952776 -1.0015206 -3.1156306 4.716584 0.83269215 -1.2734376 -2.9522233 -0.0017143488 -5.101169 -6.3580728 4.8125644 7.299058 7.860927 3.6831055 0.17285006 -4.283581 6.8220854 7.045591 0.3638416 0.95179385 -3.1643631 2.9224648 -4.159746 6.7691855 0.15618636 7.2825565 7.341448 -3.967156 -2.80466 -8.893517 -4.1177664 1.896062 -7.5138283 -9.042218 -6.434064 -3.4478197 4.0959334 -2.1227572 4.08236 7.462219 -0.060207307 -0.42210162 -1.5275826 -0.39859444 10.239879 -1.9764622 -5.4928427 -4.154963 1.3895159 -3.371869 -2.2548895 -3.2356641 6.226304 -1.0449072 0.8538086 -3.2871516 0.16876397 -0.70448333 3.7325866 7.3770523 3.6817455 2.4261117 2.129547 8.021212 -0.6581167 -11.07463 -5.303697 -2.5704982 -0.88331145 -2.9415414 -2.0571425 -1.2093818 6.6194634 -3.096592 3.2375953 0.083897606 3.0323832 -0.26732466 -1.2140672 4.224154 7.1552343 -2.7402618 13.944859 8.453262 2.4806762 -8.776674 1.4432435 1.4320785 4.498778 -8.101161 -5.3564525 0.60195005 5.687917 -7.063751 1.4445351 -5.9185195 3.6876397 -1.4622397 4.66351 -1.6964813 10.793228 -5.5656657 5.135644 -9.29129 -6.4550295 4.745923 3.3852744 5.6490145	CDP-choline is a member of the class of phosphocholines that is the chloine ester of CDP. It is an intermediate obtained in the biosynthetic pathway of structural phospholipids in cell membranes. It has a role as a human metabolite, a psychotropic drug, a neuroprotective agent, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a member of phosphocholines and a member of nucleotide-(amino alcohol)s. It derives from a CDP. It is a conjugate base of a CDP-choline(1+).
440139	-0.8545303 2.3125474 -0.95677 -3.5495 0.7301893 -4.2926126 0.0046916306 2.2324197 -1.9723047 2.2598665 1.5281926 -4.520646 0.17091937 -2.3223047 -0.59534454 -2.7785609 -0.10569885 -1.2451103 -5.2602396 2.7589753 -3.1251082 -4.460022 -2.1045716 -5.2669425 -1.0077369 1.9942548 2.6215732 3.0841508 -1.901942 -4.3810787 -0.4048743 -1.830409 0.28073803 3.909193 2.2971938 3.240765 -1.4534369 4.876832 0.33320004 4.4363656 -1.9800967 0.11152756 -0.58008325 -0.5695209 -5.1845384 0.31036678 -0.8166892 1.51644 -1.2785517 4.031406 2.5471063 1.3709581 1.4705763 2.638176 2.64325 -1.4352071 1.9452721 0.50454295 0.2399567 -2.5818532 0.3687197 -2.9597454 4.044746 3.4989588 -2.348752 1.8575634 2.5854595 0.86723685 -0.034484327 0.62436646 1.2091154 1.9121166 -4.354057 1.1150721 -1.6718329 -0.7313236 -2.3101554 0.8550416 0.97582453 2.2658138 -4.8918476 -2.8323953 -1.7377814 3.384751 2.9188688 -2.68016 0.29540014 1.5818475 3.8224783 -0.5273431 -1.111176 1.6128606 0.34338486 3.023724 -0.34771395 0.3578946 0.8688569 -1.2637076 -0.4774788 0.72927445 2.5492675 1.3389493 -2.2203927 -1.9423933 -1.6376384 -0.23271538 -1.8722485 0.2870607 -0.19760807 3.672731 -3.1559556 -0.38883668 -4.2923846 0.0008919984 1.6141119 -2.055857 1.472755 3.0646763 0.74173945 4.396508 2.0222201 0.5596093 -2.8610103 -0.47734147 0.32347852 -3.6711023 4.715467 4.6315885 -1.4706087 2.0062876 4.965298 0.10451914 -3.299423 3.5267415 3.058054 -1.5916756 -1.133862 0.7098705 8.96851 0.6395993 -1.3793427 -1.0636691 0.22158489 3.9073234 5.165318 -7.027079 -1.6739311 4.139728 -3.6465461 0.8653753 1.2016847 -0.54332286 -3.2219946 2.3521235 -0.6461451 0.7076078 5.0876846 3.7236063 5.2190666 -1.399549 -5.5837903 0.001026101 -2.2579594 -3.3260832 2.0688348 -2.958894 5.083324 3.20818 -3.3500056 1.1284164 -0.17126147 3.194687 1.8762277 1.2915156 -0.44179654 -1.2927758 7.2332554 4.909292 -5.0501523 -6.2413063 2.5188103 -1.4808881 -3.153539 1.0984802 3.6901965 2.6605802 -2.0299866 0.086455785 2.6663291 2.8896186 4.09416 4.524226 0.2814933 -1.2458038 -1.4645499 1.2541573 2.3495057 2.249295 1.9242672 -1.0411242 -3.7230568 -1.5265529 1.4607258 3.1815324 -0.41337144 -1.8265167 1.9446809 1.0039899 1.9106742 2.0301502 0.24945574 0.7602194 0.73032767 -2.1466475 1.7328098 0.89083076 -3.579011 -0.78075486 3.039439 0.05231087 -0.55418617 3.837278 -3.1276774 3.1247156 -5.993774 1.0475203 -2.3572972 2.8865998 -2.8688846 2.894482 -0.6586071 1.6453116 -4.1071963 -2.8547425 1.5407127 1.6452057 3.354884 -0.28605843 -1.6196634 -0.5737121 1.3913739 1.2805564 0.64387083 -0.8415468 1.5256388 -1.6456599 0.038999148 -1.3446988 -2.6688755 0.7573257 4.6019654 0.93649805 -0.6321191 1.586949 -1.6844425 -0.25092816 3.8522942 -2.9309814 -0.057942994 -0.7938097 0.4889583 -4.350066 -0.45638576 -1.1254686 1.5616577 1.0304066 2.4496365 1.0475806 3.7210367 -2.3341203 -2.289794 0.19384405 2.7714493 2.4812624 3.0985665 0.34970146 -1.6155846 -1.3732134 0.33505034 -0.9463577 -3.5334337 0.3207544 1.0337784 -0.10967244 3.7244973 -1.130301 0.8455815 0.9728812 2.6236398 -1.0436068 6.040229 -1.4895567 2.7396817 -1.4750186 -0.67910254 -6.2279186 1.1574522 0.84047616 3.2019937 2.5876317	6-acetamido-3-aminohexanoic acid is a member of the class of beta-amino acids that is the N(6)-acetyl derivative of 3,6-diaminohexanoic acid. It is a beta-amino acid and a member of acetamides. It derives from a hexanoic acid. It is a conjugate acid of a 6-acetamido-3-aminohexanoate. It is a tautomer of a 6-acetamido-3-aminohexanoic acid zwitterion.
54730540	-1.4764657 2.7156656 -2.7884872 -4.9413214 -3.1451895 -4.9401426 -4.249394 3.5647032 -2.3480864 4.603152 5.1396093 -5.7656913 2.9710233 4.7723904 4.0842066 -3.6425095 3.2697892 -0.5423027 -9.185816 -1.294117 -1.3474472 -4.9459133 -1.5708642 -7.7724566 -1.0261841 -1.7057126 1.1240916 9.574991 -3.3803744 -4.6096773 -1.4307268 -1.3663247 3.3261814 1.9395766 3.4645703 5.2386475 0.6313679 2.9220781 0.9922846 0.75531656 1.5681739 0.14867888 0.08334293 -6.308007 -2.8312452 0.7899425 3.4818788 -0.57767946 -1.4368927 4.417938 6.2347093 -2.305252 4.7980995 6.663466 2.733802 -1.5695505 -4.232136 -4.5188346 -2.055962 -2.9298732 1.9167879 -3.4265862 -0.5215105 3.798829 -3.7150278 3.1617532 2.3812919 -0.743986 2.2607965 1.917883 3.9862177 2.0678566 -5.590686 0.1857065 -2.842372 -1.1131517 -5.8604083 3.053537 5.6402774 0.6330886 -1.7709131 -2.676898 -1.4801491 1.3838221 1.3841368 -0.95470107 -0.35637516 -1.3341503 4.8003335 -1.0129079 -1.3920501 -0.57119566 3.868574 0.6503864 0.60935664 0.32640764 3.686233 -0.92583317 -2.361594 -1.2346 0.50908107 -3.5595853 -6.4903994 -3.3585072 0.0061205775 1.4785448 -0.37642056 -2.1318426 3.0792243 1.5482311 -1.4637293 -0.19362992 -6.168348 -2.4194567 1.5462269 -3.522717 0.6985514 2.5516903 3.3587997 8.38067 4.438276 -0.21796402 3.010242 0.5623078 3.500022 -7.665755 5.424874 6.4329386 -1.0960578 3.9559553 4.7111855 0.7766939 -8.709615 3.4610991 7.2690883 1.9809114 -1.8333176 -0.8681937 10.810931 7.4809046 -4.6498 -0.86297894 -2.5567887 4.745282 6.54648 -13.915886 -2.1685088 1.4721048 -8.327114 2.0162785 0.7364771 -2.4707518 -12.106579 3.7313004 2.1311693 -0.75186825 5.5603414 4.92902 6.844334 -5.443084 -7.41593 0.85024124 -1.0192512 -5.262001 4.7049303 -2.8794231 4.1717076 5.912416 -5.450717 -0.3218452 2.0472343 4.5877333 2.920631 0.9920975 -1.8791715 -2.168506 7.8318257 5.9055724 -3.5342062 -2.542896 3.554829 -1.2510023 -7.403422 -1.8391589 4.4440646 0.6550782 -6.0406804 1.7405261 -0.07773784 1.103095 3.2567167 4.39119 2.3118775 -0.5687032 -2.5580628 -0.29600167 5.477676 -0.5676688 0.44389138 1.1073775 -0.85896826 -3.826128 1.8935938 4.2249207 -1.2701511 -0.45934942 3.0657413 -3.7727911 4.300505 1.8147582 -4.1243815 5.149301 1.1527592 -4.476936 5.2768617 -0.678494 0.27052903 0.56818366 4.4209566 -2.221376 0.85983574 1.9694799 -7.270837 2.1204393 -8.0014715 3.533985 1.2363837 0.6424639 0.72548145 -0.9928056 1.5659314 5.2499895 -1.3613778 -3.9279923 0.6325103 0.13526827 -0.61736554 -2.5357473 -1.4752202 -3.7673526 0.046393935 -0.50742626 -1.9466776 -1.1344532 -1.4512875 -0.70355344 2.6987202 1.304098 -3.547638 4.2557945 2.6075764 2.3074894 1.788849 0.46827424 -1.7579618 -2.2896369 3.9689925 -4.121599 -0.048372775 -4.794229 -1.228591 -7.145896 -4.333565 1.6655873 -4.272888 3.1121676 1.5679221 2.8287063 1.8879519 0.11462567 -0.96687716 -1.4927272 2.9732738 8.059267 4.3609977 0.86102086 1.396822 3.57895 1.6646872 -0.0821459 -8.848178 2.3350601 -4.2059984 1.9266262 4.4894648 -3.535838 1.3073022 -0.30154768 6.6823473 3.5995445 5.6743493 2.4292786 5.0851207 -0.4813405 0.59251744 -4.816279 2.2014709 1.9117187 3.03027 3.9768255	3-geranyl-4-hydroxybenzoate(1-) is a hydroxybenzoate having the hydroxy group at the 4-position together with a geranyl group at the 3-position; major species at pH 7.3. It is a conjugate base of a 3-geranyl-4-hydroxybenzoic acid.
5319943	-4.590181 7.5121837 1.1371849 -3.105578 1.1425128 -23.839937 -2.8613117 2.3403406 10.443651 3.100654 6.829106 -12.8036 -8.697113 19.772823 12.623752 -0.9796144 11.03764 -6.7541776 -31.914642 13.974363 -8.748211 -18.728586 -7.4559 -9.182908 -4.5519953 1.1846364 -0.08409817 12.055205 -1.1533322 -5.835526 1.2092414 -1.3200325 7.0586843 10.010078 15.19531 3.2748733 -3.4303496 9.561732 2.8454585 -2.9804652 -10.016895 3.6649718 -3.4190004 -7.101671 1.6278918 -1.6315653 7.6425953 0.8202356 3.0905304 24.937399 10.762723 -2.1076875 9.730563 4.17216 9.717711 3.8545878 -10.686297 3.0490482 -5.6055794 -2.2362125 -0.91488683 -8.433319 -1.8007593 4.9815226 -5.0842495 -1.7924023 3.847599 6.238847 -3.1509259 -1.0355768 4.606443 1.0376321 -7.9645824 5.028752 -2.4213874 -10.902654 -19.620876 20.853556 7.911332 9.656672 -5.715313 -10.098048 -3.5126293 1.7931858 5.307651 -2.2442336 6.0502043 -1.2876111 15.669167 -7.8648186 -2.4750152 -8.405464 -1.5655013 1.0476135 1.4335154 -2.967377 7.7998643 3.2197583 -4.5446143 -2.1110754 7.4325676 -9.744472 -17.875732 -1.8409127 14.254672 5.74727 -0.9622412 -2.8062227 3.8738256 0.074860156 -11.055695 3.9769242 1.4736359 -1.710979 19.333948 -12.5745325 -2.4523711 0.9131231 11.405179 13.942146 12.343152 3.4553318 -14.782578 -6.2496533 12.478213 -21.745237 16.62115 11.041349 -16.763746 7.52389 1.6629014 3.965023 -17.01318 11.3845005 28.16413 10.593072 2.2010736 -7.66455 14.465346 19.054087 -10.342231 -2.771995 0.45074382 8.652408 27.159496 -10.85253 -7.469075 11.979175 -16.042591 1.8312755 16.42616 -0.30405554 -21.927732 5.7575674 -6.183456 8.096603 20.350239 8.075099 13.209453 -12.49032 -15.534479 2.3053231 -7.066217 -4.308213 14.729772 -4.506402 33.190304 10.175125 -8.782323 -5.3395553 6.4199862 11.754383 12.444263 -4.731843 -0.9310102 0.4323031 12.360976 8.646587 -6.030389 3.6253529 -4.9109755 -1.25472 -17.799084 -4.118563 4.26712 -6.278554 -3.2783694 -2.2868788 1.3619713 0.64499336 10.618357 3.2619252 2.7564397 6.6936445 -7.043879 4.45235 5.1382923 -1.7760072 -1.3651212 -1.5767559 3.0113342 -9.749679 6.9849477 13.109249 2.2748692 -1.5038018 -4.7489166 -1.6810347 4.1134176 7.7166967 -0.90712094 4.2657285 -6.6372213 -3.4295278 -0.13437359 7.1937075 -1.9273884 5.6444182 1.1045722 -9.7195015 -0.5197228 -10.334225 -4.9088593 4.4185896 -8.669882 -10.056558 1.0279886 -1.4721318 6.845023 -3.5330331 4.886233 11.059344 5.9914165 -0.57974267 -7.829746 -0.6694898 6.3423843 0.85449415 -10.857469 -8.063468 -2.3011699 -8.461187 -6.9228964 -1.0146062 9.885338 0.51966685 4.88231 -6.2393713 -4.054385 -0.65514386 3.6548252 9.124586 -2.0725849 5.9782276 1.6822402 6.1372685 2.90385 -18.247665 -2.9639916 -3.0821419 -6.887913 -9.489202 -3.6402295 4.7190294 -7.052935 -2.8431218 5.2675343 3.55908 8.007161 5.003571 5.940704 -3.2140715 -0.6853751 12.605834 21.075052 9.534824 4.129054 0.081822425 7.8018985 3.0053332 -8.652768 -10.347247 -3.764802 6.7094464 13.011221 -12.493298 -1.6940349 -3.816368 17.744194 5.773919 2.3308089 -3.5898194 20.27856 -3.025979 5.367833 -15.062718 1.6910456 -6.5614324 8.269877 5.9754434	Multinoside A is a glycosyloxyflavone that is quercetin attached to a 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and an antioxidant. It is a glycosyloxyflavone, a tetrahydroxyflavone and a disaccharide derivative. It derives from a quercetin.
171251	-0.11191185 8.133802 1.5948911 -1.5945625 6.049208 -12.591793 -6.4602923 6.2154574 5.3313804 5.9875817 3.2545254 -10.120333 -3.8696043 8.03556 3.6290717 -1.4188478 1.6876483 -3.0673418 -16.79999 4.9323835 -7.379123 -5.6296506 -12.16697 -6.2866406 -5.2378774 3.648315 -2.3247066 6.652563 0.60502845 -7.9080644 2.4510887 1.183404 2.8124034 4.574106 10.369518 -0.3192473 -2.3301277 8.17135 3.866051 -1.8134748 -5.495318 -1.3515092 -0.9167063 0.91454387 -6.9722214 -1.385573 1.2898693 2.580989 0.6155997 7.323615 5.7979918 -2.368513 5.4421463 4.3410187 6.435793 -3.445347 0.7793139 -1.6352721 -2.6147583 -5.3335185 -1.6771946 -4.812244 3.908265 4.12292 -4.7199864 -0.1574741 0.46984482 2.824809 -2.0673158 2.231999 -0.2171014 0.098330915 -6.4934077 0.94532675 -2.2141778 0.66114616 -6.6971784 6.965704 1.9309791 3.0713682 -3.7947314 -3.154329 1.0558901 6.6367264 0.5911248 0.038054205 5.72321 2.004327 5.365729 -6.6048584 -2.2444072 -1.4408765 1.6023865 -0.73364 -2.6296554 -3.1164236 1.999938 -0.60500807 -0.026126347 0.30343288 1.2402849 2.2237213 -6.194228 2.0338488 3.9274747 -0.58379966 4.810542 1.1519725 1.7426903 7.030473 -5.384035 1.1323762 -3.302258 -3.7056723 8.365082 -4.8534203 0.43457526 2.131863 10.509084 7.3979535 8.291445 -0.18754788 -12.564291 -0.30895832 6.5027657 -8.867672 15.45548 4.513357 -3.281806 6.8839006 3.7502596 1.4828994 -6.761211 10.57136 14.200772 2.3266106 1.5474198 -1.3641157 11.328485 9.668209 0.69489765 -1.5361856 5.2164054 7.4787183 12.296661 -5.162355 -5.409908 13.375911 -13.266406 1.1850272 8.7297325 0.5718969 -10.95517 1.1375433 -4.1233816 1.8429472 10.170078 7.3988247 10.506893 -5.862147 -5.9401393 -0.8995264 -9.567938 -5.3266277 2.954698 -6.7353916 17.332893 6.0689516 -2.700915 -0.57457674 1.4016361 -1.47181 7.979751 -4.946353 3.2912965 -1.8432174 5.616426 0.13057208 -0.03220828 0.1431115 -1.1985152 -0.7362957 -0.6124472 -5.342619 8.7914295 -0.65725917 -1.4034497 -4.2238092 0.6412582 -2.6127794 11.4506035 0.6191687 -1.9372734 -0.9835612 -4.794931 2.78061 -4.446457 -2.4677253 2.0442982 -1.968931 1.1580324 -4.8673334 4.6144934 7.486186 1.5989553 0.94372225 1.2679529 -5.4700575 4.7959714 3.7777307 0.33756503 3.6698983 0.8027712 4.918036 0.054560877 8.186036 0.9957926 3.6946492 0.807876 -3.4758308 0.1699672 -10.935939 -3.874236 3.0431125 -8.634611 -5.8668113 -2.445006 -4.7397375 2.3455918 -3.15836 -0.7524447 4.68955 -1.2632382 -0.64137423 -1.2871553 3.0264401 8.671458 0.30025536 -0.770593 -2.030945 1.0719694 -5.5174637 -3.6865468 0.07314627 4.4093604 -0.27080733 2.9403646 -4.9860225 -2.6440582 -2.867237 6.4798446 3.779321 2.4207845 0.5079511 1.4602902 5.3037977 1.1385875 -13.834914 -4.5128827 -3.1976264 -2.7657526 -3.9817433 -1.4847035 2.326704 1.3807819 -1.9667717 3.3793821 2.335521 3.1769576 1.5132397 -0.78623396 3.0889976 5.9084125 1.9054384 12.650607 2.4678254 2.8788824 -4.4665008 -0.4612505 0.8746078 1.2357659 -5.390249 0.17272533 -0.5911344 5.074328 -6.1749015 -1.1447414 -4.1837735 3.6434965 -2.807548 6.1018214 0.6341876 7.973862 -3.038496 2.3730745 -8.064703 0.4308104 1.1370273 -0.275716 1.6462883	S-adenosyl-3-thiopropylamine is a thioadenosine that is adenosine in which the hydroxy group at C-5' is replaced by a 3-aminopropyl group. It is a thioadenosine, an organic sulfide and a primary amino compound.
86160	5.539872 1.1511499 -0.32468966 -0.8558778 -2.2187748 1.5782367 -4.7889795 1.1209674 -2.9680493 7.3773985 6.0598044 -3.431142 0.30927944 4.4538245 0.4639972 -2.2092886 9.108667 -0.23549375 -7.3234534 2.6473405 -4.153733 -4.8161364 -5.580612 -4.4749947 -6.3649864 2.161072 -0.032168873 10.466832 -1.5056815 -5.0780888 3.8822696 0.4795378 -1.4036447 7.7046523 7.5216455 0.6476885 0.6915877 5.536803 -2.681213 0.19722241 -4.38034 0.6812036 4.7901044 -2.6417537 -0.752521 -1.2022127 3.3925269 -2.3288476 -1.3875724 4.7086377 4.0491333 -2.897049 3.885283 0.8522937 1.2924048 5.2486253 1.702284 1.824861 -1.1880851 -1.1138233 3.73478 -7.13679 1.6947643 11.818385 1.2141587 -2.2025511 2.5087762 -0.49464256 2.4854767 -1.2506547 -4.4242797 -0.9078109 -5.2327666 2.501392 3.5082061 -0.30359906 0.21622504 6.7166486 4.4175262 1.4375451 -3.291389 1.3435985 1.8047085 6.307393 1.5078714 -4.7479925 5.383228 -1.120819 10.224725 -3.734384 2.508594 1.1422683 -1.6840585 0.61030185 -2.4165561 4.689725 -0.793176 1.5458523 3.711316 1.565816 1.3145418 -3.5638971 -2.5342405 1.5680459 1.6794347 4.738436 -2.2844615 -1.4963855 -2.2289531 8.875369 -5.4133577 0.412779 -2.7302136 -3.5295653 4.727531 -2.024216 -1.6872032 2.8340755 3.5863388 5.7767797 2.0836384 2.5620794 -2.175659 -1.5030637 3.9911456 -10.631354 7.8468275 4.488239 -0.30473402 9.086222 4.362139 -1.7344097 -9.0888405 5.2479157 6.3844476 1.6903654 3.3048172 4.201156 7.018921 3.34039 -5.651599 -1.081657 0.78711665 2.7435818 0.7139774 -7.110912 -3.505465 6.139734 -4.860301 1.291432 -2.7094252 -1.1800001 -5.403595 4.4334345 0.41260117 -1.467288 2.9637194 3.9228292 6.9427137 -2.5575202 -4.6212206 -0.34559652 -7.3475513 -4.65064 -2.4773269 0.8084463 8.427143 6.245792 -3.8734097 -0.7871434 2.9784708 5.211576 1.0889487 0.5086159 -2.5798965 -2.4978852 4.119988 6.764753 -6.3119545 -0.11591023 -0.51831615 1.3204542 -5.44585 1.8566626 4.053505 0.49947315 0.031685166 1.7630265 0.9345534 1.1350348 3.1101804 3.0394843 0.56031543 -0.29680806 4.426802 1.5440471 1.5470278 -1.7943143 2.950913 3.5216966 1.8617543 0.14845102 1.1710727 4.795926 0.74883366 1.4076313 1.2438481 -0.5155191 -1.08343 2.78938 0.8917768 -0.2989494 0.9744605 -4.0695558 2.2900264 2.8125079 0.03274198 -1.646413 0.30570015 1.4988852 2.9665573 -4.2534375 -3.2556689 1.0970559 -4.7304435 -4.0597076 -2.0620153 0.22030798 1.3534147 1.713333 -0.07320173 -0.17230569 2.7518396 -0.86296195 2.1957653 3.3046966 2.0214026 1.706271 -1.7024384 -4.3939104 -1.0167584 -0.20512974 -0.79576427 0.4005097 -1.4483062 -0.4615824 2.715681 1.2439642 -4.825627 -1.1562662 4.1330247 2.60501 3.341862 3.7843013 -1.5506307 1.6219391 2.755425 -4.21215 -1.1474419 -0.83240694 -2.3572974 2.577652 -3.663719 -2.5000963 -0.6700479 -1.585738 1.421422 -2.898472 6.2256994 2.4518478 -0.28413087 -3.5748837 -0.17538282 2.2622702 8.285737 -2.5553257 -3.9331684 0.72110295 -0.9080787 -2.0335689 -8.082152 -3.4975665 -3.7018564 2.3259373 2.6011906 -2.70675 -5.466991 -3.6929262 6.12685 3.8540514 3.856281 -0.016763762 11.397088 -2.2031648 0.04550392 -11.886949 1.4415387 1.9041035 0.97061306 3.8828325	Spiroxamine is the spiroketal resulting from the formal condensation of 4-tert-butylcyclohexanone with 3-[ethyl(propyl)amino]propane-1,2-diol. An inhibitor of ergosterol synthesis, it is a broad spectrum agricultural fungicide used particularly against powdery mildew in the production of cereals, bananas and grapes. It has a role as a sterol biosynthesis inhibitor, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a dioxolane, a tertiary amino compound and a spiroketal.
102475	-1.7866741 3.655911 -2.1694996 -4.868489 0.8259277 -7.2004833 -4.6344266 3.2189112 -4.913566 1.447515 4.1178117 -6.5751486 1.2927026 2.5328066 1.4744436 -2.4845006 -0.17240694 -0.8407115 -7.9334946 3.3298914 -6.4521837 -2.3736377 0.05673431 -5.366642 0.46993855 -0.6384656 -0.26419187 5.466139 -3.0936518 -5.4974284 0.014160767 -2.7514548 0.8007523 3.171272 0.625359 3.9240887 1.1099018 2.0127974 -0.73098326 3.1106062 -2.1106603 1.5271786 0.4565329 -3.4561882 -4.6649203 -2.1 5.430775 -1.830407 -1.6264168 3.905874 6.031306 1.0762296 1.8121715 2.3348556 -1.3151792 -1.5072331 -0.32629576 -2.5191014 -3.9917767 -1.5864003 -1.103715 -1.9100575 2.9098485 3.0408547 -3.1473536 3.1268775 1.7774607 1.8556097 -2.0330071 1.4967667 0.045772523 4.700351 -4.4654217 0.40034676 -3.3525875 -0.06513552 -3.456066 3.256987 4.1633368 7.540291 -0.8607926 -1.208902 -0.5611318 1.8318951 0.43798283 -2.4521744 1.0589811 -0.8833078 6.7040424 -1.6205828 -2.4649653 -4.6075644 -2.0460863 2.1340442 0.5995795 2.90659 -0.18304616 0.65301013 -6.56387 1.9771061 -1.7686813 -1.4605498 -2.5677385 -1.7527726 1.5080751 -1.2250712 -0.68763316 -3.5363758 0.16848439 1.6918367 -3.8132818 -5.0052633 -5.2420044 -0.9246048 3.7374973 -2.2586217 3.765643 2.6066375 0.79480016 5.7895913 0.83119756 -1.123654 -4.0291176 -0.018144935 6.0913925 -5.948737 5.0492463 7.521242 0.1897395 -0.18181059 7.8161016 0.14070043 -6.1675787 2.0241537 4.479044 0.75449675 -4.01025 -3.7004948 2.9633384 2.8283393 -1.9625826 -1.3541636 -0.5847018 3.4913695 8.36525 -6.9840007 -2.0836205 2.1219003 -6.0876336 0.4748469 6.634948 -4.976449 -9.4007 3.6373706 -1.1809956 -1.3744819 1.6252748 0.7288998 1.3340484 -6.356483 -1.3013513 -1.2589399 -3.7186713 -4.151656 4.0811896 -3.4886255 8.4929085 3.1895828 -2.4147904 -3.5986652 -2.2939327 0.6299947 3.6455178 0.0022289604 2.278169 -4.5603485 5.9241767 2.0337071 -8.541822 -5.175657 7.833851 -0.51079 -4.317986 0.47536957 4.8706923 2.5589347 -5.975855 2.3817832 -1.11723 3.1656137 7.0830956 -0.089701325 0.066396445 -4.0360856 -3.7113116 -2.1830168 3.1103568 1.7242101 -0.21482238 -1.6547816 0.19355473 -7.8684683 1.677968 2.6942132 -0.15047581 0.9937362 2.609484 -1.3480074 6.019391 2.894195 0.2721616 4.2891307 -0.08782812 1.5225701 2.9693747 2.4594026 -3.305292 2.4878004 0.058374144 -1.4698384 1.5646716 -4.6816745 -6.184968 -2.1309526 -7.8705144 1.9989833 2.7901537 -0.6614495 -1.767443 0.5940748 1.226154 8.475577 -0.8891937 -3.7969565 -0.13510561 0.39494598 -0.5206147 0.30693114 1.6256992 -1.9675239 0.080863096 -1.238907 -0.9326677 -0.8896909 0.023545062 -1.5160254 1.5614599 -0.69151616 -5.1426787 2.4421906 2.985737 5.509622 2.859406 -0.066639915 -4.9668665 0.54276603 4.4707594 -2.162415 1.2684655 -3.1394699 -0.6138832 -2.7548826 -3.7529297 3.2307565 -2.7011383 0.6437298 -0.20978647 2.300626 2.4142165 2.3194761 1.2416542 -2.7469447 0.91178524 6.066536 8.538503 -3.9524627 2.7292273 5.476409 0.60464245 -0.9607378 -7.6366234 -4.8871255 -3.125096 6.7471414 5.107061 -1.7114717 2.767688 -0.21559379 4.3731356 -1.1830319 4.8233438 0.8837367 5.496092 -4.0196753 -0.17221898 -5.389326 0.7088336 1.0763758 0.65182555 3.4435322	L-leucine 2-naphthylamide is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of L-leucine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-leucine derivative.
719318	-1.2170796 2.6061563 -2.2562256 -2.5297937 1.1018105 -5.348988 -2.931129 2.105848 -2.0753174 0.6908477 3.414539 -5.5092077 0.26835766 3.893736 0.36569637 -0.8588196 1.2270945 -0.16194518 -7.490522 3.9803631 -4.793829 -3.5717854 -0.6576545 -4.389576 0.059815675 0.42119318 0.46459317 2.3727372 -1.2761178 -1.9829779 -0.29342863 -0.6585873 2.7494657 2.897709 -0.0051948205 2.574848 1.695992 1.765475 0.53398526 1.2814399 -2.2984562 0.67119455 0.299843 -3.0068774 -2.8235428 -1.043877 2.715806 -1.3332711 -0.62911254 3.481995 3.1252964 2.017102 0.37992454 2.4930174 -0.6891456 0.77119446 -1.288831 -2.3478508 -1.396771 -1.5600564 -1.400144 -1.5964427 1.3333879 2.3372352 -2.0142481 1.7417462 1.5614804 0.96717894 -0.46112084 2.9269247 1.205984 1.8355654 -1.2836148 0.040322617 -2.4231365 -1.8151261 -1.1238579 3.2476282 3.7174127 4.029925 -0.2017366 -2.5848389 -0.101773486 0.43273467 1.4490842 -2.113812 0.24493346 0.95082027 5.0690446 -1.0887833 -1.8106364 -3.6343622 -0.7038663 0.63552773 0.2822999 1.3618228 0.9724512 -0.71462274 -4.829107 1.0493859 1.8686332 -1.7419441 -3.2994504 -2.4749808 1.3245792 0.4766624 -0.06285821 -0.10218739 -0.09860827 -0.02171427 -2.0251927 -2.0857804 -2.2425437 -0.817306 2.1659691 -2.9946558 2.292099 1.3301646 1.3730836 3.7098553 1.540259 -0.9216717 -4.905127 -0.75535303 3.0755188 -2.5559168 3.9076056 5.02762 -1.0322645 -0.39890033 4.7396812 0.9389886 -5.2930655 1.3458816 6.212018 2.2932968 -1.6352649 -2.0079944 4.4902205 1.3886313 -1.2733548 0.2914258 0.71348387 3.4386058 6.8757906 -6.686661 -2.3449407 1.9844128 -4.0056305 1.8352845 4.234511 -2.85968 -6.2125487 1.847735 -1.6688223 1.3652503 5.4234676 2.497834 0.28803647 -3.2135339 -2.0320761 -0.39446735 -0.9570848 -2.877568 2.4504516 -3.8891928 8.133454 1.2120855 -1.0815481 -1.4791863 -1.2580683 0.59447473 4.8171687 -0.99991226 1.6627078 -2.2339025 6.2971883 0.73085254 -4.367356 -1.8458381 5.2500906 -1.5039599 -5.152188 -1.3708953 5.023423 1.2511048 -3.9317648 0.54933065 1.4818575 1.6905594 5.7774754 1.0112629 0.8991511 -3.2759986 -3.0722175 -0.061193153 1.3831658 0.24880329 -0.36192226 -1.3658398 -1.0564029 -3.7161708 0.67262447 0.6867864 -0.5616243 0.06051728 0.2783941 -0.9061702 4.2367697 1.8305804 -0.6419785 3.7793696 0.863783 1.0109228 3.8788319 1.1242032 -3.6175447 1.4751178 0.17467742 -1.7370356 0.647717 -2.878934 -4.433675 0.5178676 -6.1146326 0.012951702 0.98325324 -0.39643666 -1.0338851 -0.33818758 1.809026 6.6199102 -0.4367817 -2.4491668 -1.076739 1.3332806 -0.24406561 1.1170261 0.6652431 -0.88495195 0.8495893 -2.1701074 -1.7290113 1.9589729 0.73970616 -2.6724432 1.0564351 0.00022865087 -3.1203957 1.0484416 2.4072914 4.2837996 0.9682707 1.0431783 -3.909377 0.115320906 3.138359 -4.6104393 1.8451376 -2.2612195 -1.0038491 -3.0015314 -1.9251065 1.7723651 -3.2382321 -0.57524127 1.8964293 0.372935 1.74316 0.7255658 0.80430466 -0.21575496 1.0747877 4.9871025 6.6263604 -2.2474146 1.0998348 2.0380752 -0.49839467 -0.9805428 -5.2390823 -3.2585776 -2.2303283 3.701891 4.096997 -2.6260266 1.7842484 -0.20263606 3.2315843 -0.12378882 3.6234012 -0.7236045 4.317587 -1.973052 0.046145633 -4.3263597 1.6206867 0.5404617 1.8456618 2.829382	3-fluoro-D-tyrosine is a member of the class of monofluorobenzenes that is D-tyrosine substituted by a fluoro group at position 3. It is a D-tyrosine derivative, a member of monofluorobenzenes and a D-alpha-amino acid.
132282460	7.6671953 23.421576 5.7181935 -9.886999 7.565307 -31.176939 -4.4649496 17.233995 6.883734 16.06655 17.65017 -17.0915 -2.7090693 10.918242 7.0627155 -8.28055 9.991621 0.60434127 -45.034164 17.722593 -23.042732 -24.34204 -21.92158 -24.008268 -21.438112 11.514617 5.111018 25.74942 -9.407282 -17.0904 1.3054988 -1.7362574 3.9653206 20.574919 29.711575 10.698848 0.45975223 28.303102 -1.732069 4.752238 -16.509766 -2.6039987 -5.0897675 -8.072323 -23.055573 -0.5946627 5.9242787 2.2188778 -2.3777359 18.15082 25.029545 -0.9337552 17.294954 11.855781 23.847883 -8.251767 1.0642545 2.7307775 -7.956321 -14.585934 4.026441 -17.600922 11.101324 25.428308 -3.4277644 -1.8302764 5.926573 3.0609875 7.5502434 -1.8052162 0.93522453 8.031714 -26.549643 14.366673 -1.0837964 1.6348084 -24.178598 16.924896 6.8024087 9.010812 -16.329557 -11.911753 -0.55638736 13.603752 4.7082605 -4.595167 14.797049 6.866924 24.914858 -15.507637 -3.6828084 1.2644027 11.369297 3.070249 -7.2938523 -3.4141028 16.564405 -3.612374 8.829661 5.462139 15.923709 10.498569 -17.273552 -2.8497868 -0.6856273 3.11068 1.3597107 -0.6384549 9.193528 28.360752 -22.78017 -0.047542393 -14.2483015 -4.2700405 19.710041 -7.052579 -6.06419 6.097772 19.395172 20.165718 25.507807 1.3528857 -30.493948 -1.9370867 15.64106 -36.7372 36.60149 21.658752 -9.30261 26.114391 17.692486 -3.03609 -24.624886 26.120895 36.211536 0.25039876 12.684869 1.222661 36.25136 21.549923 -6.776872 -4.2589707 5.3371096 19.582067 37.278717 -31.633364 -13.196289 37.55306 -32.25002 4.6947174 20.099148 1.9038372 -28.2707 5.9898186 -11.316323 9.636534 26.97773 28.483051 36.403637 -14.99751 -24.675583 2.7120955 -27.30286 -12.768046 13.433753 -10.227325 39.90539 20.499731 -20.901852 0.7985772 11.198663 19.528803 12.682613 -6.649038 -0.8107648 -6.8689 34.669212 14.53935 -9.17464 -9.389133 -0.6319384 -1.6534643 -12.737185 -1.2069625 19.33195 3.1787362 -2.6256208 -7.445637 5.390905 2.2865725 18.893723 19.608604 3.3577182 -4.6819506 -3.6219115 11.8513 4.3333187 -0.38547382 1.7900453 0.77379465 -10.556476 -10.04357 16.419243 21.239073 5.7404876 -1.7596108 1.6622858 -4.730657 10.944498 14.3844 3.0626101 3.5326173 0.45440352 -3.6122768 0.3578813 14.1908 -8.197192 7.0670056 16.311132 -5.0603886 -5.702143 -5.5668163 -11.137067 12.789255 -26.389412 -11.109342 -12.192283 2.1503942 0.71626574 2.6338947 0.32491398 13.966328 -8.063926 -6.6382785 -2.642099 2.0038366 26.718489 -4.0229836 -10.070042 -7.9712386 3.6940477 -2.5172749 -0.70169294 -6.4130907 15.721349 1.432442 2.650795 -11.643307 -5.923395 1.862349 18.536758 8.166465 3.356579 4.0470624 -0.008342914 8.804811 8.782009 -29.456951 -10.77897 -3.820027 -6.3033586 -13.146062 -5.6305513 -4.936489 9.282348 -5.646904 12.355257 -0.13327168 15.013978 -8.285387 -3.5868568 3.879432 13.568463 -2.442891 25.533577 15.8418455 -5.820276 -17.504765 4.8867607 1.2589163 -1.2880977 -7.915751 -8.865926 -0.31455463 17.352648 -11.265891 -1.863994 -8.551403 16.150297 -0.72879004 16.716696 -6.103249 22.803 -5.8941064 5.2268696 -24.386103 0.47278103 6.8774924 10.063221 11.102825	Oscr#25-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#25. It derives from an oscr#25. It is a conjugate acid of an oscr#25-CoA(4-).
8713	-0.73141783 2.4623866 -1.391736 -0.19810554 0.8283655 -3.1675587 -2.5815892 1.2691015 -2.065175 1.5593107 1.5043116 -2.5776594 0.9027405 1.8923049 1.5060896 -1.3326776 0.30515313 -0.0175758 -4.059638 2.001751 -2.3033717 -0.31550604 -1.1380659 -2.2430933 -0.0008212924 0.108754426 -1.3915995 1.8170118 -0.17787321 -2.6673203 -0.92736435 -0.4579329 1.446256 1.5950863 0.40822962 1.4770775 0.7725725 0.7837674 0.8460748 0.068300545 -1.483919 0.99961704 0.6150842 -0.87888616 -2.1028366 -0.46955407 2.676108 -1.1355257 -0.8613312 0.32099897 2.3772466 -0.20434703 0.73955756 0.95282894 -1.4717765 -0.84377563 -1.0789028 -2.6518614 -2.422335 -0.71734357 0.063319445 0.3671484 0.7422314 0.5672495 -1.3773444 1.4475567 -0.90467036 0.7778714 -1.7348642 1.3706311 0.15873301 1.5515369 -1.9820468 -0.44144267 -0.5844293 -0.1613681 -1.3756386 1.818896 1.9978786 2.8671641 1.4796658 -1.5580537 0.24683028 0.94142866 -1.3232821 -0.6766231 1.3279747 -0.95581996 1.8839527 -0.24948376 -0.7509362 -2.6482303 -0.27983287 0.33919024 0.15449938 0.72459006 -0.00044213235 -0.9936698 -2.6141596 -0.3951109 -0.72984344 -0.71168154 -1.4941767 -0.21583256 1.2763025 -0.16609864 1.9061503 -1.1606549 0.9190349 0.26065543 -0.3657583 -1.6272011 -2.1648927 -1.1722429 2.7079663 -0.82873297 2.4929929 0.073850244 0.6176244 1.9878852 0.32951504 -1.1325036 -2.8343065 0.114702344 2.2834194 -2.0936577 1.7992845 1.9229041 0.7766893 0.32015213 2.801888 0.11495639 -2.8571832 0.87370825 2.2647836 0.5796493 -1.0386995 -2.0075111 0.41621268 1.3387105 -0.28859285 0.1573498 0.9681771 1.5157263 4.405323 -1.5244966 -0.94068813 1.4470499 -2.7098076 0.81733894 4.1197886 -2.1507785 -5.2125726 0.55190337 -1.3831258 0.1808047 1.758983 0.04455167 0.2664467 -3.1003914 0.5538578 -1.217445 -2.1488843 -0.6770866 2.4043725 -1.8258076 4.629307 1.7642307 -0.4894476 -1.438154 -0.6272217 -1.7544801 2.8358755 -0.35650635 2.2114422 -1.2698865 2.1831315 -0.5767848 -1.4448428 -0.2745977 3.1521924 -0.78507304 -0.8468423 -1.674721 2.5623267 0.21860132 -2.9893527 0.6379939 -0.07041199 0.03802927 4.0961785 -0.57521725 -0.80480665 -1.1762673 -2.8123522 -0.12561738 1.1179253 -0.22296733 0.033157114 -0.7681982 0.4564057 -4.029368 1.4454598 1.0800049 0.65941924 0.2664194 0.8731466 -1.9393039 2.779858 1.2826464 -0.41982627 4.0940447 0.78247577 2.0515933 2.515111 0.9835271 -1.0755421 2.328618 -0.024069846 -1.640846 1.4630045 -4.8748055 -2.1135843 -0.71079284 -4.0101624 -0.21954092 1.5619656 -1.858153 0.34918946 -1.2480379 0.8042959 4.2016764 0.3403026 -0.37292314 -0.34014344 0.19549333 -0.4894467 -0.20013586 1.4009546 -0.37851825 0.4996202 -2.5918946 -1.2899799 0.7156103 -1.012355 -1.7564381 1.3362203 -0.8575562 -1.6986128 1.3505454 0.9179475 2.4988105 2.13453 0.6890234 -0.8813611 1.325787 0.8778148 -2.9033039 -0.012357205 -2.58668 -0.76039654 -0.9669109 -2.562671 1.3198459 -1.5170003 -0.856818 -0.15836394 1.1834134 0.5419165 2.3663602 0.2748327 0.5830193 1.5528746 2.07978 3.5214052 -2.164467 2.3887827 2.0144615 -0.33837062 -0.6700141 -1.2634531 -3.4178226 -2.0188296 2.342336 1.7051253 -1.7623122 1.8491235 -0.08914396 0.6424881 -1.3706378 1.4756238 -0.11483716 2.031212 -1.4170412 0.51175857 -1.8441463 0.20836735 0.8378383 -0.19681323 1.0096246	2-aminothiophenol is an aryl thiol that is thiophenol substituted at position 2 by an amino group. It has a role as a plant metabolite. It is a substituted aniline and an aryl thiol.
69925	-1.6882964 7.600433 -1.8858111 -2.1576464 1.335406 -6.9883943 -8.5182705 2.6665576 -8.106659 4.1562595 4.0086875 -2.4411438 1.8159435 5.3180714 4.2493873 -3.4397604 1.5532603 1.490179 -7.41057 4.5167933 -5.096656 1.587199 0.37507895 -5.029114 -0.32880154 -1.6252972 -3.0553975 5.0575414 -0.7196058 -5.739201 -4.032283 -1.0284168 2.2935424 1.4122326 -1.2620316 3.709355 5.42366 1.6818458 0.3159567 0.21601239 -4.258828 3.1828797 4.980596 -2.595025 -5.1356487 -3.3417473 8.439006 -4.3264136 -2.9355495 -0.3230402 8.58742 0.5200226 2.6229923 1.040206 -4.6839457 -1.5135193 -3.3597312 -6.4953427 -6.781989 0.6257361 0.8828979 0.63433003 0.34752482 2.341299 -0.14621346 4.497324 -3.8590827 -1.0425761 -2.2942245 2.7962554 -1.9428271 5.352637 -2.389791 2.0280988 -1.0900346 -0.73326707 -1.7532017 5.4026613 2.8990276 5.913216 4.5422506 -2.7712932 3.1034138 0.43258992 -5.2321353 -2.6653094 4.3594003 -4.585844 6.9891524 -0.16299051 -0.30742997 -10.00383 -0.17396314 1.0567226 1.1889533 1.1683125 -1.7630762 -0.75813556 -8.330441 -0.64250666 -4.4251904 -1.9456692 -2.8010657 -2.5873098 3.105172 1.5930936 1.552768 -4.778019 2.5838237 1.8258917 -1.3902441 -5.6435266 -5.2241383 -3.786883 5.295143 -3.2035089 4.657873 1.2480115 -0.55824375 4.1228013 -0.6702504 -1.7621722 -5.3025384 -0.77772033 8.743031 -6.455905 1.9474353 5.4476433 3.0037663 -0.12867934 5.7567773 -0.26991472 -6.488196 0.47196326 4.140941 3.3252563 -4.0709352 -7.743791 -3.478146 1.9082388 -1.4305291 2.6560836 1.6556429 4.0702686 11.467742 -5.597845 -0.9913175 0.4976482 -5.5552053 2.1804156 11.754065 -9.299719 -11.636092 2.8856661 -2.6289558 0.118108064 0.62097985 -1.219439 0.3023523 -8.66459 1.4354957 -1.5415126 -4.3061757 -1.4663347 4.090926 -1.3745542 11.754504 3.3409274 -2.700183 -4.3001475 -1.286313 -3.8161788 6.893548 -0.16328621 6.452206 -6.002857 4.7835016 -2.8225498 -8.270274 -0.9392227 9.853121 0.7734379 -5.1880546 -1.5866076 3.8550913 2.596594 -9.727089 3.008807 -3.355364 -0.74056697 8.664823 -3.5519109 -1.6280715 -5.0923514 -5.5656486 -2.9674797 4.9050527 0.18576494 -1.1365733 -0.5236589 1.6375839 -10.682892 1.7529141 2.4806857 1.7449794 0.61869705 1.940094 -3.340199 8.1781645 3.9244666 -0.66996557 9.805778 2.177602 2.6657183 6.277175 1.3682159 -4.574193 4.2286716 -0.16080374 -3.779271 3.7764814 -11.049117 -4.861234 -5.2692776 -8.451063 1.0887295 7.3817244 -2.2016444 1.691189 -3.1610558 2.8405812 10.9372 4.2620173 -1.023207 -2.5375276 -0.48216897 -5.664815 0.40668845 1.8740041 -2.0987742 0.017933972 -5.5940475 -4.080797 1.3713834 -3.1955814 -3.807758 2.9474556 -1.5835956 -7.009381 3.4424796 0.97926134 7.873453 6.111862 -2.1517813 -3.9715261 0.8038495 3.8409414 -3.3780284 -0.22021699 -6.913682 -2.952761 -0.84748167 -7.8930197 3.4721925 -6.1733723 -3.868142 -4.208426 0.9806384 0.21695733 5.779843 1.8004694 -1.4044887 2.4618983 7.980812 10.713626 -5.8306146 3.7553027 7.367716 -0.80675304 -1.822722 -6.4639883 -9.235159 -6.4734216 8.15935 2.6675553 -1.2483553 6.0159464 -1.7139255 3.1084993 -0.502827 1.9795146 2.9361866 5.6373653 -2.5916681 3.116805 -3.0476115 1.4660434 2.281882 0.48417652 3.6310394	Triphenylsilanol is an organosilanol in which silicon is bonded to a single hydroxy function and to three phenyl groups. It derives from a hydride of a silanol.
45266696	1.1162001 6.8475003 1.588055 0.87252355 2.2888324 -10.144179 -0.37934664 3.1967647 4.666626 2.5043461 2.39672 -3.7351174 -2.4679294 5.3769507 2.642444 -3.8105993 1.3328477 -1.4025456 -11.953782 5.8552713 -5.0248733 -6.88515 -8.363943 -2.211983 -6.2225513 2.4924054 -1.6529058 2.4423733 -0.2893759 -5.505729 -0.9488747 -1.2589393 3.1788557 3.432485 8.870254 0.7530701 0.23205112 4.7129345 0.94682395 -0.9549447 -6.042495 1.6206392 -1.6749696 -1.0778619 -3.583889 2.3127933 2.9496148 0.33988053 -1.8885354 2.6699545 6.898847 -3.03216 5.4109936 2.1724174 6.4708943 -2.2332888 -2.6817334 -0.7660935 -5.430386 -2.2976053 2.8869877 -2.9889565 1.1874764 2.763119 -2.4723399 1.9425251 0.07022199 1.0325971 -0.69169825 -2.7933023 0.32630336 3.902553 -6.2444005 -0.39916566 -0.4065976 -0.42668083 -9.083274 3.610081 0.49546945 3.5854478 -0.642722 -4.5773582 -2.141411 0.9861078 -1.5111814 -0.07046554 6.8843765 1.9179407 3.6921723 -0.93044937 -2.430511 -0.7770611 1.0072446 -0.5086397 -2.6577568 0.27222422 6.0957465 -0.20777115 -0.5062363 -1.9248629 4.190859 0.99722666 -6.5131793 -0.48028696 1.9654433 -0.7018457 3.8542483 -1.6940184 2.8225393 4.3261023 -2.9763987 -0.59979063 -0.31548333 -0.8096244 9.43481 -1.3218068 0.83930266 -1.4199597 6.1941476 4.571677 7.2736626 -1.8865247 -10.241158 0.8423872 4.1646104 -10.457211 9.712578 5.289381 -1.413542 5.8410015 3.277828 1.5374451 -6.6256623 6.826582 12.206383 2.5541527 5.4733515 -3.395519 7.5504265 6.9752617 -0.8260046 0.7379228 2.9853895 3.1679573 11.491953 -3.5827148 -2.4244618 8.967732 -6.256216 1.9082625 6.862091 2.1537583 -10.269253 -1.7237452 -0.6628431 2.8856108 8.754351 4.6035905 8.157283 -4.0993705 -4.9704537 1.7180129 -6.2415195 -1.1587293 4.3906136 -5.4641805 13.4022255 3.1648698 -5.572417 0.17756316 3.6674132 3.7970603 5.466993 -2.6868787 0.10851158 -0.33166412 5.9341497 3.4644017 3.3934286 -0.45079017 -2.40481 0.42779994 -3.7953992 -4.1857977 2.6839972 -3.563869 -0.26181692 -2.5229313 1.523008 -1.5314621 6.926841 4.2063475 0.40644887 2.1678593 -3.145553 2.763993 1.8282125 -1.0769029 -1.5638044 -0.86223847 -1.305595 -4.7683954 4.70072 5.8349605 3.5669162 2.252416 0.5155936 -1.0866541 3.5650473 5.227502 0.45208538 1.5926389 -2.2970176 0.2719353 -0.4588536 2.7762313 -0.20929386 3.9093585 4.2730494 -2.2570276 -0.40109482 -5.663691 -1.8799368 2.7685268 -3.5510364 -6.1551003 -3.776338 -2.6365044 2.7761023 -1.0067009 -0.4943207 3.7929547 1.3051168 1.9854225 -0.8332953 -1.693531 5.620241 -1.7999876 -2.8061373 -1.6277051 0.923899 -4.0314207 -3.0390887 -1.4060957 5.153979 -0.4915484 1.518186 -1.7348573 0.04991195 -0.3132518 2.3545895 2.8110738 0.7478265 2.392581 2.4178813 5.1551747 -0.66414887 -9.228845 -2.536292 -1.3486086 -2.5231996 -1.7921677 -0.5418698 -0.25371176 1.3395377 -2.863072 2.2074933 2.8586626 3.4815989 -0.41372532 0.67966473 3.1714947 4.1050887 -0.13153046 8.109079 4.7473555 3.3303597 -4.1077523 0.9060584 2.3293731 3.8028207 -5.3189197 -4.190222 0.8352822 4.973897 -6.7724557 -0.75264114 -2.5746205 2.8869634 -0.23234993 4.1388736 -1.3917108 6.76826 -2.2751808 3.2209926 -4.675782 -3.1998172 1.2439698 3.9966698 2.5922256	5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium is conjugate base of 5-amino-1-(5-phospho-D-ribosyl)imidazole. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-amino-1-(5-phospho-D-ribosyl)imidazole.
71581085	0.16427583 1.9882624 0.031274587 -0.75925964 -2.0781376 -3.400518 -0.60732937 0.7815489 -1.447535 1.6337103 2.4839108 -3.26686 0.5503788 -1.0589939 -1.28528 -1.1506886 -1.6734505 0.5519413 -3.242913 1.6507158 -5.438716 -2.5621555 -4.09389 -2.9850113 -1.8118793 2.8335588 -0.021662962 0.9056777 0.050793126 -2.842989 -1.0066936 -3.3199172 1.3275199 2.983479 3.945603 -0.082260065 -1.135979 0.89140344 1.5528073 2.3607297 -1.7882193 -2.9446938 -0.37945846 0.2741143 -1.8416163 1.1741561 1.0956347 0.64887357 -2.2923791 1.8128822 3.9446123 -1.0034119 1.9716085 1.9354736 1.2545109 0.04516387 1.5217758 -0.8133013 -2.7815783 0.05962403 0.43428436 -0.13618825 0.66203153 1.8247286 -2.5895424 1.409765 1.262638 1.5067149 0.16010062 -0.70456684 0.50321656 3.301505 -3.3714352 -3.2682657 -1.3890545 -0.52505964 -2.1180348 0.9658294 1.1643236 3.7682233 -1.6526078 -2.6308842 -0.5524416 3.110635 1.3337557 -2.3519652 1.6342888 1.8026383 1.2132709 0.9209985 -0.34117627 0.38498038 -1.2894588 0.53887296 -3.503848 2.895432 -0.3008461 -1.733102 -2.2162762 -0.86136377 2.2728825 -1.3948555 -3.2919807 -1.4719696 1.431874 -1.6875564 1.6557145 -0.96712726 -1.2221156 2.1748936 -1.037967 -1.6572239 -1.5062109 0.8838941 4.5186515 -1.328085 1.7454938 -0.99257773 3.8229334 1.9321111 1.8508397 -1.1812882 -5.062553 -1.2589896 1.6965338 -3.077393 5.327078 3.6883008 0.09543129 0.72792983 3.9370441 -0.66493523 -4.099184 2.1060119 3.7653098 0.21374975 1.901763 -0.8736501 4.5817842 0.6045023 -0.0986249 -1.0271641 2.2443676 4.7729917 3.7627609 -0.721913 -0.30619317 3.8529792 -1.3077254 0.7861601 -0.21688214 1.9926611 -5.6977735 -1.6201159 0.5939361 -0.7751127 5.3233757 1.3313736 0.39229918 -1.2034761 -2.3107848 0.7637218 -2.8191087 -1.6764554 0.6866163 -5.493655 4.6309485 1.9725957 -2.0004518 1.1685576 -2.3377502 0.7478032 1.6333292 -1.8767607 2.0135367 -1.357735 2.1466324 2.1092663 0.77194107 -2.5701735 2.264444 0.12890019 -1.2308623 -1.0697684 2.677449 -1.9846945 -2.013108 0.7339901 3.044008 1.958212 4.8554454 5.205097 -0.094613925 -1.6554816 -4.3197727 2.1133335 0.92657 0.17902452 1.5573478 -0.58490014 -1.4180243 -1.4114046 2.6653922 2.2856867 0.25025982 0.16490379 1.2973485 -1.4039549 0.77597505 2.1491203 -0.077583194 1.6906772 0.7048166 0.83689636 3.6441529 0.90745246 -1.1578157 0.039900202 -0.18418029 1.0346632 2.84507 -2.7128031 -1.3545156 0.41206592 -5.6793118 -1.8444295 -0.84325355 -3.4401379 -2.460454 2.1299691 -1.6766084 2.978827 -0.61233485 -0.3359568 2.7056782 -0.3797232 2.7139142 0.42812663 1.7807196 0.4976403 3.0084329 -2.7624817 -2.1189003 -0.493038 -0.10630253 -2.6286623 -0.17556176 1.6278727 -2.6757722 1.3847969 3.6405263 1.7463421 0.9716245 4.0447836 -0.7287867 1.8731573 2.3563192 -6.5377083 1.7684244 -1.154115 -0.7747856 -0.9184205 -0.8570801 -0.15824951 -1.3690441 0.22287524 1.9864875 0.8135645 5.550182 1.0504562 -1.4937983 1.4298499 0.7983418 2.3287044 4.037083 -2.371335 2.5979342 -0.049849197 -2.0853086 -2.4823942 -1.7807499 -2.5083475 -3.3254898 0.287336 4.03412 -2.6253362 -2.081356 1.4192407 2.4012175 -0.9815631 4.5112777 -1.0994827 2.5550292 -3.224525 -0.26136848 -2.3896434 -0.4127844 -0.90679294 2.180704 -0.02515401	L-enduracididine(1+) is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of L-enduracididine. It is a conjugate acid of a L-enduracididine.
53321436	-3.4676626 2.4108787 -2.1058774 -2.0719018 -0.26942426 -7.463775 -6.070235 0.11981833 -0.70306325 1.4328291 8.123438 -8.791623 0.9936503 13.1008 6.8798227 0.99138963 4.818111 1.0177332 -11.850284 6.421524 -1.4274642 -4.9286976 0.15964073 -6.028013 -0.1363959 -0.37094086 -1.9752555 10.074062 -0.99469805 -1.8883419 2.8037202 -2.3534284 4.815174 6.0582266 0.81424266 3.1714058 -0.19799745 2.844095 -0.36531985 -3.6819503 -3.1091087 3.3440092 0.34706748 -6.43778 3.5540059 -6.729386 7.657657 -5.3970284 1.7730623 6.6171403 6.321344 -2.9330368 3.933517 3.4915833 -0.5572057 3.1324232 -6.523589 -2.8890543 -4.0419517 -1.482212 -3.9191828 -2.0568585 -4.562319 4.3543987 0.17378253 -4.2829947 2.359386 1.9644645 -0.59513694 3.775653 2.2889376 -0.14308548 0.06559712 1.8808591 -1.4454147 -4.529857 -8.878803 11.378412 8.327855 6.947404 0.67602795 -4.52978 0.17484838 0.25301635 0.83745974 -2.4330642 -0.9118309 -5.294217 11.506594 -4.126941 -2.1392019 -4.925098 -0.27634555 -0.36740434 0.89421475 2.042717 1.8269943 1.1998118 -3.4674616 -1.0986698 0.79132926 -8.738344 -8.676818 -2.8311841 6.006184 3.3483021 -0.86311936 -7.2920356 1.8566356 1.7565401 -3.7925813 -3.1148076 -3.0779157 -1.6970898 8.69466 -4.141184 1.775754 -0.850748 2.7016263 5.226791 4.1924715 0.5073227 -3.9928508 -1.3623198 8.641459 -9.328083 5.9482465 5.823435 -4.8113313 2.3806431 1.8525109 1.049319 -8.853868 0.0019879043 10.333648 6.995118 0.45088506 -1.6397386 3.5855725 7.6077776 -3.679004 -1.3351628 -2.421195 3.0765681 8.648949 -6.8655815 -1.8253747 0.15285933 -7.0034046 2.205977 7.2556577 -2.5913072 -13.9627 2.8517501 -2.509049 3.4946916 7.29115 -0.45030403 0.23421122 -7.929616 -5.0971045 -0.043748148 -2.148535 -2.5469768 7.732573 -3.7362099 10.93049 5.883343 -3.7528749 -6.04425 0.29561242 1.8385109 6.2385054 -2.6334634 1.5667285 -2.8312087 3.5083292 2.7909918 -4.5584908 3.965884 3.1582818 -0.33390427 -8.533942 -3.7086015 4.1016846 -2.8169427 -5.193905 2.514772 -0.041529067 2.0746992 3.051214 -2.3973734 1.3807442 0.5378727 -6.0336413 -0.48929203 4.335255 -3.870551 -0.13881819 -0.63536525 3.1391828 -6.6115594 2.804268 4.0127583 0.76020396 -0.613587 -2.2660544 -1.5537419 4.059695 2.9493816 -1.0630342 5.35639 0.5736966 -2.3782358 4.2232227 2.0880287 -0.34872594 4.154179 -1.435217 -2.665253 4.9672003 -9.222133 -5.9441833 -1.0582118 -5.8929706 -3.3315997 6.241766 -2.838092 0.5391972 -5.174819 4.61808 8.845989 2.7657185 -2.8439336 -2.807962 1.5416759 -3.1525757 1.4325312 -0.7992553 -3.152746 -0.3648183 -5.6729493 -4.71858 0.2963956 0.57691216 -2.6196878 3.872237 -0.20800312 -2.6988149 -0.10757934 1.1460925 7.073153 3.9308755 1.8084689 -4.07274 -0.54905206 2.4850159 -5.9663267 0.18694314 -5.1310067 -1.9355698 -6.294446 -5.5774856 3.5475857 -7.9834 -0.7006879 -2.005853 1.5139613 0.12994099 5.0349836 2.506864 -4.9666123 0.55914307 9.586591 10.314962 -4.1464915 4.371517 5.743319 1.8005879 -1.1857871 -11.027165 -7.2836094 -6.6905794 7.6858277 6.480111 -5.561034 3.3035681 -1.051631 7.685595 0.7027824 0.0072375014 1.0939343 8.766652 -2.1771522 2.9537418 -5.159478 1.9926629 -3.3644023 2.0419686 6.6872754	Cajanol is a hydroxyisoflavanone that is (3S)-isoflavanone substituted by hydroxy groups at positions 5 and 4' and methoxy groups at positions 7 and 2' respectively. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone. It derives from a (3S)-isoflavanone.
16212225	-1.715996 2.9341326 -2.971157 -2.0400286 0.7782384 -6.430909 -3.5916066 2.315736 -4.716292 3.4666352 4.648197 -6.2338953 -0.27974123 3.8504715 1.9984888 -3.942046 -0.45194697 -1.322883 -7.91714 4.8486843 -7.459535 -2.7446823 -0.8221086 -5.581367 -0.23738389 -0.035433568 0.19836153 4.492036 -2.3696308 -4.6321754 -1.3049177 -0.5004721 -1.5173178 6.046068 1.215147 3.9787266 0.79041153 5.073343 -1.9643444 0.1978119 -2.0643864 0.46765453 2.3912663 -1.4659476 -4.6369762 -1.0102054 5.173462 -3.7589068 -1.1292574 3.7622397 4.3823957 2.1138384 4.154076 2.7451549 -1.451915 1.578943 -0.7064065 -2.8735907 -3.1074266 -1.6871074 -0.12629198 -0.982375 1.3035458 3.0140321 -4.225357 2.6095061 1.747447 -0.20173165 0.053543717 1.9102991 0.2268315 1.423125 -2.208684 0.40534604 -3.0615199 -3.1947384 -2.5842474 4.612811 6.786333 6.2830033 2.4764512 -2.0259256 -0.9543932 1.3084574 1.0466808 -3.063311 -0.18944696 2.3997278 6.979918 -0.5181889 -2.3675168 -3.8455968 -2.0569353 1.4264706 -0.049456038 2.5473182 2.5246487 -1.6493583 -3.2739358 1.9553516 -3.4029477 -2.513382 -4.069796 -0.16517046 0.09962996 1.3496387 -2.351083 -2.2832017 -0.59315 2.8274093 -7.054278 -2.4328775 -3.264234 -3.0024366 1.1538872 -1.2455354 2.7827306 4.5424523 -3.0337842 6.770755 3.465584 -1.1351649 -4.095425 -2.6623569 3.9889765 -4.8184986 7.000097 3.7980487 0.62917316 2.409681 8.374159 -2.2318108 -6.0778017 3.671051 3.494485 1.2332541 0.6451546 -2.672914 2.6188037 1.0098468 -4.415094 0.99355376 -0.23957199 0.46070865 7.1350803 -5.550022 -2.3744917 2.2598512 -3.1316147 0.5898149 4.9050426 -6.6869164 -3.7490513 1.1214757 -1.3953301 -2.222207 3.3436196 -0.1340588 2.0881248 -3.463942 -1.3374057 -1.009649 -4.545234 -0.7518875 1.4255201 -2.4938505 7.683939 2.756774 -3.5294585 -0.58267117 1.5019311 0.53273845 5.611932 1.9397179 2.1949449 -3.0756135 6.403291 3.6001165 -6.1502066 -2.193984 5.446664 3.8027236 -3.8968337 0.3154052 3.9803765 2.327907 -4.8405466 3.9767191 0.5308944 2.1030266 6.907468 2.6389608 1.0105582 -1.4497284 -0.76928455 -4.236514 4.491957 2.3506324 -0.9334645 0.9461268 -0.67927295 -6.867735 2.4571538 3.3820276 1.1241714 1.9637737 0.81129754 0.3928403 3.8387399 4.1646748 -1.9963489 3.913209 1.6318839 1.4291341 4.695003 2.1022568 -2.3259556 1.0359825 -2.4869497 -2.3131871 -1.1170781 -4.1723075 -6.525577 -0.29508728 -5.495943 -1.3279834 2.8079174 1.7709997 1.0036366 0.4439752 3.340484 8.323425 -0.93521273 -2.1022768 0.9342573 2.3830116 0.1866523 1.166837 -1.3967279 -1.2103323 0.026846975 -0.4294598 -1.682507 1.9456731 -2.383168 -1.6055982 4.250639 -0.055968687 -5.4500647 -0.032672808 2.6431737 3.9050632 3.5667906 0.5988058 -4.3199973 -1.286402 2.983581 -1.9561203 0.842319 -3.0190108 0.8629714 -1.7768928 -1.2376622 3.4324987 -2.231527 -0.9233639 0.7524869 0.6919445 1.035706 3.1780086 0.83319056 -2.0114405 1.1606153 5.0107117 9.261133 -3.3930044 0.91807157 1.7338923 2.245915 -2.8849084 -7.1725564 -3.0005639 -2.1541321 5.8157177 5.004332 -1.7273806 4.4565616 -1.4064034 4.3164096 0.90287143 5.0349183 -0.85873914 6.629334 -3.7024453 -0.18682653 -5.53032 0.44688174 2.4968085 4.058891 3.1585302	Flufenacet ESA is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is metabolite of the herbicide flufenacet. It has a role as a marine xenobiotic metabolite. It is a member of monofluorobenzenes, an organosulfonic acid and an aromatic amide.
2750	1.8032261 5.394166 -3.2612934 -1.3642999 -1.1690942 -0.7750709 -5.0392814 1.7038233 -2.7182724 3.1609888 5.072223 -6.5926695 0.7144759 7.6203957 0.35621798 -0.06556467 4.9164553 3.0136645 -5.6165724 2.0719216 -3.3197312 -1.9676162 -4.724875 -4.2192416 -3.0778058 1.211349 -0.87189424 9.091054 -2.9712617 -4.4120054 0.85622925 -0.14653672 1.5104449 3.9799309 4.236801 0.58110267 -0.2662167 1.5507786 -2.335851 -0.98526496 -3.4332533 2.503465 6.320541 -4.039632 -2.5137284 -2.4627652 3.9477177 -1.5184193 -2.5529509 1.0796745 5.615285 -1.4911053 1.4414927 2.3811004 -2.7383718 1.7412121 -1.3400221 -0.5516343 -3.2724414 -0.0046905726 1.1291109 -1.3788694 -3.2227993 6.693516 -0.34685236 0.18013994 0.20930256 1.6474781 1.8193358 -0.41068918 -2.059234 2.2766168 -2.0393405 -1.2974633 1.391944 -3.2806547 -2.426945 10.023077 5.6682763 6.774987 0.45761982 -4.623119 1.191027 4.673445 -0.06100189 -1.7261429 2.8503234 -2.2407892 11.737362 -4.527193 0.02053149 -4.193189 -2.0323977 1.9198158 -1.9929595 5.0375943 -0.53054124 -0.76534384 -4.9114404 -0.056992702 -1.2521768 -6.7343173 -7.2372684 -1.8676578 5.5975986 3.215888 -0.5948248 -7.291887 -1.9138558 7.6450367 -3.2042546 -2.3101687 -3.832815 -1.7566897 7.15196 -3.0232453 3.158851 -1.6856775 2.0100212 6.6186385 1.1868435 -0.2844054 -7.387891 -2.2573528 9.032854 -9.5591345 8.7533455 3.7062511 3.0628126 5.657828 4.5702934 -0.7737659 -8.531015 4.5592265 8.507571 3.0774567 2.3193038 -0.85605246 3.3006158 5.0640507 -2.437197 -0.13951376 1.5500424 4.646916 5.7846975 -4.4136763 -3.8696492 5.8133345 -3.1873572 1.6822304 2.0462697 -1.0162154 -9.285555 0.54357165 0.22152056 -2.4055247 4.8537107 2.1208825 4.3915615 -6.210579 -1.5285529 0.609111 -9.202222 -2.3664322 -0.11058941 -3.4201539 10.237975 4.9490643 -3.4354618 -3.9676692 -0.8459311 1.4192102 4.9282107 -2.228371 -0.20172101 -3.889883 0.47136638 1.9975852 -5.4662676 2.4551482 2.082684 0.603289 -6.1622066 -1.906721 5.3127303 -1.7518018 -2.381541 3.9424276 -1.367977 -0.593612 7.99227 2.0470245 3.1262698 -3.6257365 -2.6551695 -0.015031932 3.6179035 -0.5600559 -0.45669577 1.2333689 0.81040925 -4.8109636 2.4148312 5.298306 3.2578614 3.0254827 1.4258806 -2.2623734 1.7302442 3.9743278 0.21941982 2.0537162 2.0763059 -0.8867975 6.237659 1.130142 -1.471971 -1.393979 -0.8786435 0.92364234 6.1359777 -9.034263 -6.1959314 -4.2172832 -6.3957267 -3.800105 3.6528625 -2.9893696 -0.56557727 -0.80599856 -1.7043105 4.116619 3.4039416 -2.2328866 -1.4211719 2.3655605 0.33207494 0.10512678 0.36588523 -3.7193978 -0.36681074 -5.049191 -4.7531223 1.0848312 -4.167206 -2.9589803 3.7781389 3.0498838 -3.3736608 1.378236 4.4154153 4.199465 2.3673747 -0.35216922 -4.3902593 3.6175382 3.5141385 -6.2417765 0.34643707 -6.440632 -3.888487 -1.2439617 -6.563651 2.1478863 -5.947865 -2.9879234 -1.6769536 -0.08839762 3.7509167 3.545469 1.933913 -1.7570481 -1.1821873 7.6827044 9.1898155 -3.9453185 -0.401126 2.3104317 -2.652695 -3.9486763 -9.179645 -8.730365 -7.4963684 3.9278045 3.7826169 -4.413203 -0.8218099 -1.1850938 7.14979 1.7088171 1.8634036 0.06605498 8.745453 0.9517848 1.4730676 -6.2367096 2.217148 -0.89415234 -0.5612676 5.2187896	Ciglitazone is an aromatic ether that consists of 1,3-thiazolidine-2,4-dione with position 5 substituted by a 4-[(1-methylcyclohexyl)methoxy]benzyl group. A selective PPARgamma agonist. It has a role as an insulin-sensitizing drug and an antineoplastic agent. It is a thiazolidinone and an aromatic ether.
53262900	-5.9449425 2.393653 -2.872333 -0.8750016 -4.5162144 -11.052961 -7.6656175 -4.986724 5.0101347 2.1159482 11.875752 -9.584805 -2.4268396 20.05384 9.5693035 3.068879 8.6486225 -1.2757466 -19.875544 10.118501 0.74590206 -11.425089 -2.4236155 -4.4733152 -5.6225038 -2.2835429 -3.4143739 17.604053 1.2348785 -3.6779761 7.937819 -5.2707996 4.1874595 7.9579506 7.7926273 2.7877388 -2.334213 6.7196975 1.5889515 -6.554499 -1.9296027 10.680324 -2.2322733 -11.066951 7.363004 -14.074517 7.230937 -8.087212 6.2457438 10.563079 9.238531 -8.777351 8.705357 5.0571637 6.3462377 4.2655573 -8.807717 0.39359552 -7.111765 -3.4426348 -2.774813 -3.660835 -6.379161 12.804142 -2.568826 -4.84218 6.538189 2.4657974 3.4709673 3.0639184 0.98683774 -0.12240917 -6.285939 2.1092913 -1.1975828 -4.3163958 -18.147451 18.326199 10.473476 11.100377 -7.1853685 -4.0795465 -0.5576049 3.1809833 3.9759152 -5.096993 -2.2165887 -9.91925 19.009306 -4.1328745 -6.804988 -2.4139752 1.1617706 1.2806739 -1.045688 3.5776231 6.6459675 3.6374042 2.5310886 -4.929807 5.8878803 -14.650257 -11.002846 -4.493094 3.8571925 6.7313423 -1.5366576 -14.269705 3.0425103 5.750615 -4.7377634 -1.5057082 -6.9851236 -1.7911507 12.402722 -6.132885 0.32191855 3.089898 6.4167695 5.329138 6.0618763 2.5999892 0.10869264 -0.031065552 11.057786 -18.241915 15.105905 7.177151 -10.520548 8.017121 3.4200535 3.466226 -16.497656 8.4598875 17.5679 8.909829 1.1140598 0.24688214 9.720249 14.082138 -6.5248604 -2.200963 -7.8915844 3.0905175 10.858433 -13.6165695 -2.6082947 2.2577403 -11.280774 1.4684318 4.081136 -0.31231892 -19.66739 6.306486 -0.83322203 4.218195 11.4733925 1.3101379 8.199928 -11.326063 -14.920698 2.756057 -1.8741606 -4.732138 9.468223 -4.353276 15.532068 14.702189 -11.331684 -3.2658503 6.908926 10.187472 5.317937 2.9028013 -1.8571914 -4.28297 5.8410416 11.482901 -5.196523 0.42665207 0.56735843 1.3372091 -11.798269 -5.6240363 3.4136012 -6.3736343 -10.010863 5.365453 2.6419835 3.1308067 2.8178966 0.34453678 3.8826435 1.4894418 -0.4164088 -2.7845337 6.510677 -5.324171 1.5657079 2.807261 3.436612 -3.916048 4.2606206 8.958022 1.6751965 -0.35522345 -1.8784168 0.7565447 4.110742 5.0773754 -2.358457 1.3903252 -0.66073644 -7.4419494 2.6940272 6.6813307 1.0931419 4.590979 -0.08587119 0.41888544 6.342476 -7.5821958 -7.4171324 1.4289429 -7.6643367 -5.497506 4.431772 0.10819435 3.6012459 -1.9413847 8.664464 11.762896 2.050346 -4.978725 -0.013639659 3.961009 -1.7160058 0.3098296 -6.946914 -5.0778494 -1.597605 -3.887037 -5.7891946 -1.144395 2.485459 -2.4910462 5.990882 0.25994194 -4.058984 -5.1538653 0.06836734 7.082685 5.6252785 2.723111 -2.8725219 0.12273532 1.7597502 -8.644027 1.1608747 -3.4176784 -4.752183 -7.523823 -5.7587137 1.4393778 -8.382211 1.8484163 -4.6194363 2.546723 2.8277912 4.2458305 2.7169871 -9.8703785 3.4784515 12.280922 12.304383 -4.818507 3.727486 3.6511812 3.4506488 -1.1490948 -19.5493 -5.738162 -11.092424 12.2438965 8.42572 -8.72723 5.0648336 -2.9053001 9.378111 0.7175572 3.4731593 -1.0340575 14.411792 -5.0082016 2.372176 -12.024529 -2.543863 -4.6246157 2.1709304 11.388334	Ananolignan F is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite and a neuroprotective agent. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle.
11966202	4.360183 23.575191 3.1990721 -7.8302393 5.748886 -30.369556 -4.56961 16.30211 3.316695 13.854298 15.416715 -15.637207 -0.99257356 9.085198 6.8824306 -8.86051 9.023542 -1.2641869 -36.102215 17.82782 -21.913523 -18.238907 -18.563625 -18.264833 -15.75419 4.809993 4.305448 19.752874 -7.5303645 -17.121422 -2.029519 -1.0628576 4.146689 17.090984 17.744223 9.970004 5.83405 19.097872 0.6863313 5.4165964 -14.85546 4.610753 -4.12336 -8.747017 -20.776863 -1.1073607 10.177009 -0.5556167 -4.02024 11.278639 23.344786 0.49792808 11.96857 11.9411 17.158245 -4.839509 1.795092 -2.9564438 -10.100033 -12.560332 4.908935 -11.928135 12.680129 16.660625 -8.28057 1.69845 6.5450253 2.263299 5.001189 6.260251 0.75504744 10.855016 -22.716494 9.424477 -2.0485587 1.1319604 -20.229048 9.752905 6.73859 10.579006 -7.7287216 -11.226004 -1.0223505 9.825317 1.2895465 -5.6975684 12.437288 5.966611 17.719376 -8.693494 -5.232863 -5.3435717 5.6371183 6.9349813 -6.2980556 0.98928654 13.598468 -3.7488816 0.9276198 0.76695687 8.276315 7.4804296 -13.55166 -4.637908 0.64135057 -3.8339536 -0.6504964 -1.7971135 6.0528426 21.636822 -17.483465 -8.317616 -14.268064 -2.9965234 15.577912 -4.9804153 0.018182904 4.2317963 12.194025 14.752763 15.191559 -1.7835909 -27.260246 -1.8518947 13.7649765 -21.65381 30.669552 17.649025 -3.805927 18.999453 15.551542 2.7665462 -21.679161 20.727516 28.34417 1.3990387 4.5591245 -2.4438376 28.081772 17.391094 -2.5393128 -5.967059 4.058874 18.483093 32.005154 -25.200474 -6.7962413 25.425943 -24.513945 5.405938 20.035793 -3.1913245 -28.626537 4.8796554 -6.5089736 5.5042543 22.311401 19.45401 23.727049 -15.288143 -15.44948 0.34682977 -22.602 -11.019533 7.988262 -13.951125 36.779827 12.649863 -17.950592 -4.6056304 5.000945 10.051644 16.163431 -5.2652593 2.9462533 -8.478935 27.17241 10.840228 -5.1977024 -5.619899 6.2914033 -3.943493 -10.154848 -1.0063711 16.787859 2.9379735 -6.5953097 -2.291721 2.3366926 -1.4432123 20.66017 10.316691 4.3316603 -7.1141434 -8.01622 6.3932967 7.064716 -2.9898632 -3.382398 -3.4201927 -9.683284 -14.588196 12.855711 18.65439 2.2851944 3.8488336 4.7774 -3.2865775 15.942426 15.916325 5.8374076 7.7027817 0.67851615 5.0160728 4.775642 12.6342325 -8.862655 8.91289 13.302967 -2.2506394 -2.6372454 -10.699154 -10.992229 7.9120564 -19.953148 -9.312807 -3.632456 3.569401 1.186275 -2.162838 1.5217563 16.706291 -7.439994 -5.4671607 -1.0659038 2.7696173 15.502856 -3.9247923 -3.910482 -6.2180443 6.250574 -0.21199918 -3.516758 -4.7436175 11.102083 -5.947077 2.021216 -8.644652 -7.4996963 -1.5838131 16.42854 11.353208 5.7949643 0.051437393 -5.4495544 8.596857 6.3518395 -21.25993 -3.592407 -3.8308756 -3.8470783 -11.04661 -5.9989223 -1.6633643 3.1746972 -4.2610135 8.018747 3.7091954 9.162286 -5.912477 0.9814137 5.5636067 14.393351 1.8438145 27.177847 2.672851 -3.1638584 -11.60198 -2.4510694 1.754149 -1.8155774 -9.001276 -8.226016 3.5187666 12.969332 -11.7644615 2.5492957 -6.3094916 10.44445 -7.3920155 16.868584 -4.4846077 17.100178 -8.952923 1.7298317 -19.782125 -2.5280294 7.7698917 8.881954 9.757902	2-benzoylsuccinyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzoylsuccinic acid.
10231869	-0.19872816 4.278597 -1.9097085 -2.1005611 8.457765 -6.558092 -7.5820723 2.7315352 -6.9328346 3.1964147 8.94775 -8.645202 2.0171852 14.686565 5.543208 -5.2202754 -0.0782956 1.816274 -10.240794 3.6726503 -1.621124 -2.7927582 -2.8981826 -3.8729668 -0.9370178 3.5900493 -3.6262693 9.057257 -1.855845 -10.241292 -1.3355316 -5.306183 2.500998 -0.073278815 1.920846 4.7027636 2.104682 7.076973 0.0906823 0.41007787 -3.2834141 -0.7564916 1.7225239 -1.957132 -5.6240907 0.60661554 8.455698 -5.340917 1.8746071 -5.3895335 6.0912247 -2.8968635 6.2078495 0.41074094 -1.0278634 -3.429293 -5.4616437 -3.2825854 -3.8354492 -2.6635306 2.0969028 -1.9604398 -1.4307607 2.3777452 -0.06291519 3.8493664 -3.4851594 -2.1342604 -3.7635906 -2.0630143 0.8442689 -0.54686666 -1.3955185 0.3188756 -0.09193791 -0.30372092 -8.79352 6.644002 6.5832357 8.089011 5.581435 -1.5296509 0.63893425 3.9967098 -3.3371036 -0.033464327 2.5212874 -3.9323285 9.286497 -2.234327 -4.5462203 -5.430682 5.2683334 -2.5073018 -1.4587437 3.6823173 0.01974906 2.2847033 -5.9635973 3.2897992 -0.99036163 -4.2084317 -2.9515812 1.1272831 -3.654449 4.2257166 2.4003937 -6.061646 5.4779744 6.7775583 -3.4039047 -1.0967003 -9.697192 -6.9867263 8.232611 3.4512963 2.7750647 2.526895 1.6806297 8.485129 7.1683755 -3.9556136 -3.193624 3.449956 8.445373 -18.16915 9.128212 8.8741255 1.4603881 5.481175 4.439545 -4.659044 -7.337226 0.3789398 7.596502 6.86101 0.050650626 -6.3058214 4.5314064 5.044778 -3.2536938 5.9317274 6.873967 2.023111 13.566073 -6.051657 -2.2435153 5.091738 -6.736041 -0.2051562 10.148547 -7.2409716 -16.597527 2.0242305 -4.6090517 0.58803236 -1.5546697 1.7774081 7.924726 -6.375342 1.0491167 5.3036904 -5.5644574 -4.45927 8.478946 -0.6940839 8.702454 7.581247 0.1923635 0.048505083 4.037571 4.6590576 6.6640406 3.0071268 3.953288 -0.55664563 9.853532 -0.78274816 -8.3405485 -0.46416923 5.9432187 1.0502268 -7.6429515 -12.639898 5.793323 -1.604976 -14.287789 4.1586895 -3.486126 0.738558 15.515396 2.1865597 -1.6229773 -1.9227028 -2.2764392 -1.3096061 2.4519038 1.0219014 2.3896284 1.8183719 4.232686 -10.068935 0.5612793 -1.3398361 5.261379 1.5163072 1.2316477 -7.7849774 7.467146 -0.5331138 -1.8982606 6.7463894 3.6301496 0.4182061 2.0947511 2.7323575 0.26325026 3.8963196 0.41289514 -4.5466204 5.161663 -5.594181 -7.0137515 -6.1735 -7.2812276 -2.446828 0.5852081 -5.699157 4.9294004 -1.3518451 7.3149476 7.865403 4.7248907 -3.1720548 0.512979 -2.8801699 -2.201478 -0.025807254 -5.422654 -2.1025991 -1.1949459 -8.721775 -5.686997 -0.40013883 0.07907694 0.951179 4.5814147 1.2574356 -5.1488347 2.7372622 1.4423485 14.0983 6.845341 -0.53190076 -1.7552518 -0.43584955 4.886151 -1.2298092 -5.275443 -12.223701 2.724708 -5.70725 -8.131176 -1.9676975 -2.067151 0.725129 -0.32953882 1.2504795 2.8059282 3.2251425 -0.05512907 -3.9542122 5.1198344 12.331285 5.745194 -0.4121588 2.8123524 8.715741 -0.6431837 -4.7126837 -7.4701385 -4.3108697 -6.1164727 7.2637677 3.7510824 -0.16336131 5.5818195 -0.8243517 3.3943322 1.9058483 4.214708 5.846102 6.695506 -3.5863268 7.7026515 -5.801429 -1.6128803 6.190213 4.556059 3.8327076	Po-Pro-1 is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a Po-Pro-1(2+).
68445225	1.5682746 9.182424 4.8321486 -6.2450986 1.4128821 -13.650845 -3.573934 3.8979902 1.0169501 4.1594243 5.672314 -8.352122 -2.374651 -0.17763439 -0.0029916018 -4.715819 2.6356907 1.2721708 -18.953838 4.354898 -6.90289 -8.703795 -2.7947292 -11.838417 -6.467601 5.135909 0.8311807 9.183606 -4.8325143 -8.687712 1.5088196 -5.6051464 -1.0482571 8.875488 13.257039 4.706578 -5.5578 15.1903 0.64390653 6.2856226 -8.172966 -4.5877185 -1.5993179 -3.8309314 -10.182684 -0.31935132 -2.0270426 6.635716 -1.0088928 15.166012 9.8269825 2.447842 8.343497 4.4909153 10.705734 -4.60966 0.7351513 1.8080361 -2.3404467 -3.132457 -0.7261929 -12.594405 2.0217736 12.977686 1.415521 0.9875572 2.4032967 -0.331603 4.5778766 -3.5147622 0.08548975 2.5634263 -9.087593 6.7874675 -2.4312615 -2.6552584 -9.414645 10.778142 0.33796668 3.6528504 -8.701535 -4.9527454 -2.4002538 6.986293 4.5827026 -0.77310133 7.524327 5.686429 14.011661 -7.7974706 2.2494297 4.086637 3.985105 0.8216194 0.07368662 -2.3276694 7.0951376 0.77941996 5.508555 3.2312267 8.506312 2.7979398 -9.701804 -1.3391833 -4.773963 5.3311706 1.5469775 0.19495721 1.7697669 9.886641 -6.0261025 4.675047 -5.352197 -2.7116084 6.9158773 -2.6600475 -4.2928805 5.5105166 9.659815 9.050053 13.618981 3.209446 -10.305478 -3.3996065 5.855236 -21.00981 13.907106 13.335433 -2.9661765 10.175257 9.44244 -2.9113655 -9.098816 11.390995 16.613258 1.3828623 4.9174514 2.3913288 18.39514 7.3394003 -9.5696335 0.49299946 0.41260043 5.0599313 19.612822 -16.596966 -7.1013536 15.653108 -12.151895 3.4168444 7.1756873 2.7430084 -10.509683 3.6097913 -4.323464 5.8524075 13.81176 13.862102 22.14776 -4.2190156 -18.296814 2.043762 -8.136411 -7.6554337 8.761451 -1.4509739 19.49452 10.635751 -9.869614 7.1551514 8.738104 12.9389305 1.6198119 0.33335012 -3.7514105 -0.04786049 17.976511 10.384839 -11.443997 -11.763547 -2.7272098 1.6934341 -9.412154 2.4449756 6.7980886 2.056452 -0.32221502 -1.5543404 5.0472255 6.2880807 5.0775914 14.623406 0.11722162 2.3069146 -0.048704475 2.7049012 3.4676342 7.251112 4.3493624 2.2579696 -6.252243 -1.3304124 5.3806844 10.109572 3.400079 -5.2994957 -0.33552942 1.3369366 -0.22767462 6.345166 -3.574345 -2.3787835 0.9261577 -9.354264 -2.2234716 4.1958375 -6.6473885 -2.2187374 11.482967 -4.938485 -3.945405 5.1189637 -5.950964 9.47646 -17.556206 -1.6201773 -8.517321 2.7533188 -3.9020054 6.023178 2.887943 3.6074715 -3.7093947 -5.9402986 0.9410697 2.1934876 16.740728 -0.09574565 -10.748258 -2.4546027 -1.7754891 -2.2141242 2.7059317 -3.033076 7.042187 2.2519026 2.5599828 -4.2990856 -3.8099923 5.3819704 6.8676596 0.8540988 -4.4762807 1.7903111 5.59424 1.2799659 5.982119 -12.509935 -7.8234706 -1.7365128 -0.24379718 -7.9444656 1.3618809 -4.5857644 7.131179 -2.222713 2.7810342 -2.8429618 10.239119 -4.417849 -3.7346582 -2.486077 2.9281118 3.2379556 9.375161 17.006798 -4.0368648 -7.6554384 9.269439 0.31309307 -3.4469101 -2.078997 -1.9389807 -1.5998236 12.496357 0.7498168 -0.2566446 -5.9518948 10.514626 5.327779 10.442508 0.46378285 15.177006 -2.1677384 6.2800617 -13.541754 2.8877246 -2.3615577 6.915642 7.0739627	1,2-dioctanoyl-3-beta-D-galactosyl-sn-glycerol is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as octanoyl. It derives from an octanoic acid.
5283566	4.141655 8.103174 4.1552143 -14.294434 3.2276967 -9.046883 -5.60642 9.656578 -11.166476 5.9253173 11.084676 -14.149077 1.8234917 -5.740991 -2.6630762 -6.9098372 -2.617071 9.497249 -17.096006 -0.8505757 -10.215834 -7.1476436 0.13158226 -22.746492 -4.425452 14.030622 2.3559792 13.758963 -10.091954 -9.426453 3.2035837 -9.603659 -1.9997662 10.269963 12.591594 10.92317 -9.105528 23.683207 -4.490318 12.783499 -3.60372 -17.185665 -1.0204529 -3.098691 -17.011482 -0.30512303 -4.9900947 6.6291485 -1.8411239 12.479138 12.17228 7.4433794 10.693591 9.42244 8.247089 -12.600661 3.531563 -0.664531 1.4155533 -6.506806 -3.1251595 -19.121618 3.557475 21.581211 10.680989 1.0293771 -0.56966865 -2.382019 4.6976247 -4.4685016 -0.71863973 -3.3649428 -7.892768 9.668206 -4.3282084 1.3879149 -2.1326742 9.867771 2.0198817 2.4731355 -13.040272 -3.01166 1.5034046 13.380811 4.2147512 -1.2052653 5.741382 4.9312487 21.682247 -9.994105 5.1583977 10.862137 9.246155 -2.3921921 2.0890203 -0.8469511 1.5171748 0.9440635 8.152618 13.735162 9.779404 8.357778 -8.893067 -1.4901597 -13.825949 8.667109 1.8844326 5.01049 6.5952296 15.41937 -9.506469 9.038827 -14.196154 -3.932271 2.832919 -2.6502063 -4.773676 8.248577 10.777523 17.453508 20.504538 7.3474593 -11.778944 -0.22130166 8.099314 -25.563883 12.613703 19.488573 1.4252006 10.825155 19.988398 -11.329093 -6.8126965 7.7184916 12.215709 -5.9473605 7.599746 3.994278 23.800583 -1.618246 -11.479717 2.294828 2.8034365 9.534383 19.580742 -26.695362 -9.286427 19.148651 -14.979382 1.9749998 5.4750676 -0.8661816 -11.935365 6.0973244 -9.744379 5.616888 9.498279 18.234976 25.77686 -1.6968579 -17.1166 4.208223 -9.854531 -13.405409 14.132291 2.9997869 10.638725 15.477797 -7.7698445 12.934058 6.1289663 16.716692 -2.861205 0.84019023 -5.3275647 -0.9898325 24.878408 10.4698925 -22.657875 -24.11073 1.6046163 2.7818654 -9.176496 3.5690744 13.242623 8.482217 -3.2535017 0.12379154 9.9791355 16.433315 4.8175836 22.061802 -5.6504936 -1.8309532 -0.36443564 3.1734672 1.9711654 12.039912 9.986437 2.4463737 -9.930142 -1.8356895 6.0790944 5.875631 3.6511378 -13.843643 0.9018202 -0.08203998 0.8830671 0.42330056 -6.6943107 -1.3532534 9.852997 -16.100683 0.29429287 -0.667575 -12.195698 -3.5814445 14.564097 -7.0337415 -5.916287 11.055189 -8.290541 8.581277 -31.063908 4.335347 -9.686186 0.53847224 -12.043811 14.363378 -0.43609023 2.5912526 -9.822395 -7.765357 2.07457 -0.40420577 18.47721 1.1754565 -8.856824 1.3650835 -1.7678885 -6.571497 6.659619 -5.1487117 7.4129853 7.4732084 3.3420293 -5.485937 -7.773512 14.662922 11.049639 -1.0571305 -1.6918402 4.7943106 3.2845037 -7.456856 11.543655 -12.007297 -12.646985 -7.629997 3.43142 -10.291883 -1.8182222 -7.569397 9.89897 -0.07711059 2.9011407 -10.661726 14.570448 -6.2559676 -9.07198 -7.311634 0.94846046 3.8587415 1.6382457 20.19048 -7.279212 -6.2224355 13.253828 -7.2780733 -9.596545 -0.30484426 -4.69244 -2.5093157 16.750149 7.8159676 1.935413 -0.67965126 12.354706 10.765061 14.841887 4.1475425 11.198231 -1.3618171 5.817625 -12.823065 8.92231 -0.29276544 7.7331276 8.247835	N-icosanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d38:1). It derives from an icosanoic acid.
70679064	3.1227329 11.61301 4.8738804 -15.138022 2.7474363 -19.680994 -4.404835 9.350932 -5.553091 7.0631404 10.050464 -18.799534 -2.559756 -1.4027822 -0.9006126 -7.4852057 -1.9464228 4.9778194 -28.091013 4.2907295 -14.623366 -13.805413 -5.3198 -26.10253 -10.761378 15.079079 4.0100527 18.105707 -10.117221 -11.579896 4.3327293 -9.714065 -1.8412039 14.810662 21.37576 12.178435 -11.169496 26.72208 -5.820272 13.63466 -8.14716 -16.371212 -2.8801622 -2.857268 -20.051577 -0.6931161 -4.7138157 9.259355 -1.8534263 22.094664 15.967223 6.8385377 14.226821 9.515684 15.418198 -12.322977 2.9644618 3.5551028 0.32734036 -7.9164796 -3.0292764 -24.314634 5.3100123 24.908686 7.5373673 1.2575608 2.5910516 -0.09464133 3.298556 -8.527749 0.13084352 0.99542856 -12.960846 11.749297 -4.855832 -0.70725596 -9.861605 15.044019 2.1844034 5.800813 -17.378597 -5.149538 -0.46976942 14.674513 6.764852 -3.8237169 10.720035 6.706998 26.763577 -12.018545 3.6680427 8.806584 9.181643 -2.5362294 1.2759287 -1.6883641 3.8405352 2.797299 6.442422 13.983917 14.281936 8.639454 -14.504432 -2.8924417 -9.144979 9.745555 -0.3260182 7.1476593 6.908966 17.66614 -13.120781 9.133674 -13.60303 -4.1880484 8.95771 -7.003171 -6.7241635 10.754057 15.753162 22.084146 25.376772 9.776898 -17.684065 -0.6884409 9.740475 -35.454067 20.10232 25.21314 -5.2055273 13.270549 22.575209 -10.280232 -12.470422 13.227657 21.340113 -5.101927 9.003306 3.0820363 31.013048 2.4611588 -16.208155 1.5322528 4.1085095 11.874539 29.423588 -31.851084 -12.565378 25.01559 -20.994953 1.939108 9.225556 -0.38930094 -16.866302 9.111042 -9.011723 7.7608385 16.41263 22.896507 33.34459 -3.338899 -23.87128 5.651775 -12.219745 -15.658203 16.289253 2.248761 23.499533 18.006828 -10.930216 12.225443 7.6243725 23.28181 -0.108659215 -0.9849162 -6.8720083 -2.3815212 30.917318 16.677538 -26.30738 -28.151484 -1.6894532 3.6548705 -13.865718 3.7256377 14.631404 7.631822 -1.9821442 -2.73133 12.438454 18.09145 8.431195 25.762615 -4.9096055 -1.2883742 0.32670355 6.28452 2.652273 13.140484 10.800234 2.9215991 -9.806376 -1.3224362 8.607449 11.37155 6.293999 -14.996168 0.32988232 0.18322934 2.3560917 3.586434 -4.058805 -3.621659 4.8202305 -17.970247 -3.3539581 3.3042612 -13.249685 -1.9712996 17.5617 -10.433557 -7.267798 9.61384 -8.095981 11.652849 -34.405933 -0.009894356 -14.534947 2.1322696 -11.171104 18.32765 0.6001528 4.946705 -9.204728 -7.17519 2.7870295 -1.7731341 23.78193 0.5607426 -14.299275 -1.8527207 -4.4726467 -6.4606752 6.614333 -6.4522743 12.654777 9.237403 2.0741024 -8.732501 -9.187743 13.746429 12.679985 0.8621286 -4.057511 9.374518 5.1722116 -3.1440008 11.735313 -18.55016 -14.991995 -3.7027872 0.90538627 -12.353652 -0.924695 -7.396469 10.924844 -0.91628027 7.279049 -8.161638 18.375225 -7.76255 -8.327989 -7.7901745 -0.8738425 4.1383295 10.422258 26.681334 -6.3774686 -8.104759 16.06057 -5.211949 -9.945375 -1.749602 -5.238583 -1.286377 22.667175 4.6167326 -2.1708333 -1.913443 17.639763 12.749573 16.62536 2.957646 19.493355 -4.227971 6.3026147 -19.56581 7.5652285 -1.9988918 11.030402 9.887988	N-(2-hydroxytetracosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
3330	-2.3709638 2.5640016 -2.9458904 -0.13714582 1.6095157 -2.0704153 -9.233333 -1.4057231 -3.5347276 4.3804874 4.809507 -2.5094097 1.5380992 3.3678598 -1.6470239 -0.9468755 6.1933174 -1.3573885 -11.312745 4.6605234 -3.7999835 2.2463272 1.4475904 -5.8672676 -3.4290092 -1.4841385 0.48987445 5.0313587 0.1595501 -4.7443905 -2.075961 2.6382585 2.427866 5.622903 0.8561866 0.36638805 5.624335 2.3345518 1.9722265 -3.2678928 -2.831126 0.7578906 -1.7677522 -2.9349868 -5.0749183 -4.314136 5.4782047 -4.2354994 -1.8220518 -0.7436378 7.21465 4.5285826 3.6463099 0.86651313 -2.2580523 1.4672331 -0.4620201 -4.372487 -3.5839243 -2.9408994 2.4780912 -0.27067405 0.39270607 1.5537659 -0.041792154 3.5001101 2.8021169 -1.1396568 0.7066911 4.6069603 -0.41231033 4.8866715 -3.2032647 1.8896996 -7.40534 -0.30909228 -2.90125 0.7096683 6.7500587 3.925241 3.900054 -2.3684309 -2.473906 4.542451 -0.6182365 -4.440451 2.1186318 0.29934448 8.035977 1.5129442 -5.3815036 -10.035377 -0.26196665 1.8982822 2.1326666 0.12523499 4.6927123 -3.6640198 -3.909738 4.193343 3.8013005 0.32776532 0.024509382 -1.0583965 -2.0141945 4.3517385 1.913108 0.80112255 -0.81795174 5.871658 -4.330014 -1.1914243 -1.8666503 -4.142714 -0.09816133 -2.654073 -1.8589939 2.8355339 -0.18806827 2.746847 3.5369146 -7.4442887 -1.9770457 -2.510166 3.3914142 -4.0710616 7.4232006 5.66358 0.8216909 4.7392077 3.8470945 -4.2343926 -7.2498155 4.6803236 4.197261 1.946651 -2.6833694 -5.428654 0.8412729 1.6498212 -0.82763743 1.8963497 6.254692 4.283516 8.417673 -8.9796 -5.8879724 4.9268885 -7.2638416 1.478803 2.974041 -6.7340584 -1.7137742 4.8587923 0.04129958 -0.87272084 1.3108277 4.3401575 -0.66067445 -1.547143 0.4332636 -1.619103 -1.6135131 1.5062635 0.70100164 -4.2270656 10.378545 2.5504272 -1.9215183 -4.4956193 -3.6316056 -0.494378 8.049817 -2.8390844 7.143098 -6.705408 8.130929 -1.9825597 -6.30797 0.14844395 7.7921543 1.5543402 0.16864133 -3.029544 5.2350807 2.245264 -8.344819 1.1600475 2.3747332 1.8823149 11.864219 0.34641767 -1.6881841 -5.636284 -2.2294433 -2.1823084 2.5950325 -0.1458085 1.6756953 1.7856094 2.455115 -3.702797 1.6890349 0.6915206 0.14506999 0.07616386 -3.1947782 -2.6010714 5.3147144 0.8733302 -4.2168946 7.9791603 2.184518 3.1117277 7.751488 5.2353578 -4.5844727 7.268152 -1.3245482 0.16987863 5.474418 -6.050123 -5.221388 -6.0389295 -5.119599 2.9815843 2.70377 -2.1998355 2.9775088 1.536465 1.6198636 11.992625 0.030612245 -2.228832 -2.7810748 3.8103642 -4.238023 2.3635345 0.42432356 -2.2034929 3.6404638 -3.6992867 -0.01912956 3.0175376 -1.914236 -0.91351587 6.006462 -0.4302386 -6.257657 3.3534455 -0.16420932 6.878609 10.484392 0.52738935 -6.316692 2.099434 2.932963 -7.294024 2.5069988 -4.2601933 -3.0029292 0.36777556 -4.0290756 -1.7597609 -3.491671 -3.8440642 1.9043648 3.402501 2.0406163 0.016407862 2.3451953 -1.4475685 4.158042 9.007403 13.040664 -5.494409 1.959418 6.777782 0.32616755 -1.5208454 -9.229154 -6.098982 -10.554145 3.9823234 3.6958992 -0.027517527 -0.18413225 -6.0847416 0.72730976 2.4839878 5.064715 4.101586 6.7762384 -1.8230181 3.430103 -6.6267943 -0.04872802 8.3974695 4.6714787 4.560667	Carbonyl cyanide p-trifluoromethoxyphenylhydrazone is a hydrazone that is hydrazonomalononitrile in which one of the hydrazine hydrogens is substituted by a p-trifluoromethoxyphenyl group. It has a role as an ionophore and an ATP synthase inhibitor. It is a hydrazone, a nitrile, an organofluorine compound and an aromatic ether. It derives from a hydrazonomalononitrile.
70679212	-6.649106 13.7857 7.624655 -1.5806618 1.0954947 -40.20491 5.054817 -1.4705799 24.330164 9.222525 -0.8589283 -9.833601 -19.931372 13.2725315 10.751311 -5.454175 11.331158 -18.444376 -48.43097 22.878668 -12.055351 -31.311316 -22.805265 -9.795499 -17.855846 4.4683 5.3040543 12.715075 3.4308734 -12.52973 5.358585 -4.0894885 5.8428392 17.98917 34.52709 0.13642508 -10.844267 20.887972 4.76064 0.34346038 -22.047173 8.596901 -4.124968 1.8846905 -6.1411996 -0.5081043 -2.1964333 14.639994 -1.9229004 43.151962 14.699845 -6.6017118 21.036463 3.0470548 31.736473 0.47531396 -8.286308 20.642939 -7.8434877 -4.4339466 9.234781 -14.677835 2.4708667 11.184444 -13.066188 0.23345724 9.6008005 8.646891 -1.4394274 -15.45092 1.3780363 9.251206 -22.341736 8.802108 -0.26299247 -14.036674 -35.570225 22.491045 -1.0527208 5.2429094 -20.427996 -14.481801 -11.382968 6.4159245 11.852047 -5.2221746 18.15851 4.934658 16.458572 -6.744341 -3.1108599 -0.04908542 -1.01914 7.7525 -4.3279386 -9.726675 17.40267 6.1352587 0.78219455 -7.8716755 20.217218 -2.369252 -27.99586 -1.0726666 18.922909 8.46708 -3.3552914 2.3862007 3.0976725 10.713763 -15.728004 12.889458 7.604897 -3.933552 29.624722 -19.891142 -8.217059 11.357222 20.78596 16.525948 18.689613 7.255621 -22.578138 -7.59912 14.076595 -39.85391 33.93995 16.327251 -25.661173 16.64059 -0.027645659 8.989419 -26.42755 34.818954 42.938427 9.047666 9.941489 -7.455599 32.409294 28.360626 -16.94545 -0.7976594 7.2326107 9.163486 44.42794 -15.637904 -15.755956 33.304653 -26.300104 4.107705 17.287046 8.739908 -19.759094 8.736036 0.26086712 10.690555 37.687122 20.246696 40.468845 -9.345961 -37.8742 2.20323 -18.123276 -1.0421818 11.974853 -5.352359 56.5149 16.301888 -23.387909 -0.3963164 16.54483 23.488659 16.548552 -3.9298089 -6.8953266 0.6050018 26.560932 26.544355 -6.646749 -4.660989 -22.008734 4.61978 -20.056295 0.68043846 1.7543049 -7.872582 5.303395 -15.996405 7.510135 -1.6644859 13.563231 10.883198 5.468863 13.766562 2.1494744 14.323459 3.871397 1.9724778 4.665319 5.033553 1.841605 -3.2829463 11.2149105 28.007782 10.4962015 -1.7858924 -4.451982 1.6903435 -0.84597063 16.139894 4.0593996 -5.6659846 -15.262363 -8.152086 -10.633333 17.326294 -4.2684684 0.45817715 9.437685 -11.936216 -4.549184 -1.3191707 -1.6412673 19.549625 -8.657173 -19.427933 -19.665215 6.9569564 8.992061 10.520373 -0.18269864 5.250991 5.1626096 2.850993 -4.9314256 3.0223067 21.339266 -2.0660207 -28.674776 -12.850875 -6.4012074 -2.0142899 -1.1562746 -5.503202 16.971687 5.133746 3.8378568 -14.360368 -5.635022 -4.916364 7.4638505 6.843337 -13.285785 12.220233 12.916809 16.838432 0.49751687 -29.577702 -12.660638 8.252195 -14.698463 -12.9969015 4.709912 -3.0023603 4.0312243 -7.93813 14.119364 11.951345 21.310509 -4.6029415 2.398757 0.27201572 2.8590493 2.3234107 30.829811 27.804115 -3.8271492 -13.643512 14.997556 13.679927 -0.14959311 -5.5427084 5.337641 1.446439 20.011003 -18.410559 -12.104472 -8.047878 25.117262 7.0186577 10.653305 -12.755215 35.316216 -3.8528032 8.4998865 -31.16002 -5.405192 -7.8044076 16.955606 7.7384667	Beta-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino pentasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactose residue proximal to the reducing-end N-acetylglucosamine residue. It is an amino pentasaccharide and a glucosamine oligosaccharide.
72193695	0.1683453 14.371883 4.247717 -2.5278792 1.0729934 -18.68957 1.4490577 3.7105615 7.0312567 4.6282377 5.582432 -6.878188 -7.344127 6.4327073 1.9838655 -1.1200256 3.964924 -2.9567175 -22.750227 12.003523 -9.061995 -12.299869 -10.775507 -5.8694687 -10.075984 2.3354018 0.7291372 6.6026793 -1.0152566 -5.6975794 1.370111 -1.4253837 0.30929455 7.499016 15.811678 4.008524 -2.0849056 10.8087635 -0.55033576 -1.753842 -9.182941 1.7679524 -4.465413 -4.0971155 -8.106078 1.4713043 2.2120068 4.895785 -1.4611073 13.044983 9.642733 -0.23280172 7.492568 2.0280292 12.293236 -2.6178133 -1.0078802 5.585678 -6.0339704 -6.813917 2.4875817 -9.714312 7.708306 11.429225 -3.3757987 0.84892994 3.7905192 0.442877 2.9360504 -1.9314402 -0.11451295 7.47753 -9.798786 5.06438 -0.6787786 -1.225448 -12.002407 10.783052 -0.35719487 3.7728183 -5.557175 -5.6574893 -2.980688 1.8999069 1.4709688 -1.9173285 12.028202 5.381138 12.320577 -4.096005 -1.8347455 -2.2560856 1.6099389 -0.6775715 -1.9253343 0.009284854 8.889579 1.1270069 3.2089968 -0.46254957 10.908756 3.764003 -11.776006 -3.7471542 1.3055079 -0.918075 -0.29423162 4.0685573 3.6721644 6.261759 -7.6380324 -1.0726196 -0.8858591 -2.185547 11.86733 -5.760562 -6.160527 2.2708888 7.6933045 6.157649 10.183129 3.8967729 -17.693598 -0.8063274 4.282858 -13.830191 14.272105 11.999005 -8.012063 8.815999 3.8468997 4.305398 -10.8578615 12.306926 20.249594 0.7203512 7.280293 -0.698347 18.24824 9.017139 -6.52108 -0.15908995 2.0209522 6.2255416 21.111578 -12.1666565 -5.617352 17.503345 -13.03081 4.7529116 11.010241 3.1058965 -13.970667 2.326402 -1.947797 7.4678288 16.033333 13.535177 18.36532 -5.7212143 -13.024802 0.6479528 -10.627916 -3.3090432 5.7767553 -4.132688 24.396345 3.4871738 -8.972199 2.3357446 7.9650116 11.4525585 8.048415 -4.670985 -4.3680954 -0.69210273 17.33285 9.968847 -1.2274222 -3.7132668 -6.8650193 -0.2537301 -8.865216 0.8874067 5.7582374 -0.16430205 5.9768357 -4.8587747 3.791114 -0.2008888 7.059077 10.168465 2.7615137 0.8443945 -0.75737 7.4936166 5.069912 1.6681882 -2.4570477 -0.30444694 -4.124973 -1.9864706 9.15814 10.670824 6.833191 0.48987263 -2.6981 0.3149497 2.3779154 9.406091 3.1560464 -1.1952589 -5.7589407 -2.9948666 -4.784236 5.673792 -3.621404 4.3814573 12.1603365 -5.034853 -5.5670867 -1.5710914 -0.3486309 10.263825 -7.970733 -8.499948 -8.555692 4.524461 -0.050420575 2.5811255 2.016133 5.226407 -1.5677146 1.1261367 -2.005314 -2.6875799 11.472621 -0.88389814 -10.929319 -5.133487 -1.0145468 -1.4690105 0.25354466 -4.0768795 12.655881 1.7588297 -4.3820863 -5.286755 0.22198634 0.8483308 5.1263866 3.2035797 -2.4857612 2.6284907 4.964908 2.964136 1.1530713 -14.639452 -5.1751933 4.23096 -4.184859 -5.8117266 3.4646854 -0.6831885 5.762167 -4.1181545 7.231498 -0.6542917 6.3896666 -6.0228767 0.17684959 3.450881 1.1374732 -5.897708 15.338202 17.38046 -2.6198673 -12.638503 4.2279205 3.5187829 3.607731 -4.476877 -3.197967 -0.833966 10.376527 -8.897034 -1.4485415 -3.3474636 9.277945 1.0313894 5.088063 -6.9129796 13.324612 -5.4731674 3.0175068 -11.92344 -5.4442506 0.49550647 8.521975 6.845807	O-(alpha-D-glucosyl) poly(glycerol phosphate) is a glycopolymer composed of a poly(glycerol phosphate) backbone which is randomly glycosylated by alpha-D-glucosyl residues at the secondary hydroxy positions. It is a conjugate acid of an O-(alpha-D-glucosyl) poly[glycerol phosphate(1-)].
2314	-0.8309129 1.5035375 -0.86856496 -1.5738685 -0.7823991 -3.7206979 -2.1079822 1.3491216 -0.29818374 0.6750667 4.963174 -3.3730423 0.5978937 2.8862054 3.2398627 -2.6574218 3.3699186 -0.24292967 -6.7388425 2.1083133 -1.2021067 -5.4954085 -1.6067891 -1.6817648 -1.748398 -0.71758217 -0.23614293 5.908745 -0.6592971 -5.1565013 1.215504 -2.3487031 1.6597817 4.446414 1.658232 3.335394 1.4010497 2.8555646 0.64944625 -1.2749872 -1.4631426 3.4457211 1.893263 -4.673939 0.13525003 -3.435765 3.3003829 -2.3412437 1.4223696 2.6525166 4.7081423 -1.4151819 3.425141 2.7841702 0.97243494 2.729235 -1.9170662 -0.42200124 -1.9203695 -0.67077345 1.8143214 -1.1453638 -0.630796 3.9877632 -1.4469484 0.13782595 2.6551266 1.0173137 -0.03808126 1.6437465 -0.95648265 -0.028954 -3.647415 1.3602146 -0.8922863 -1.2534393 -3.8278036 4.280697 3.8255606 4.6217475 -0.46037018 -1.7682742 -0.24937074 2.7423108 0.49705085 -3.553621 -0.3789055 -2.4954996 5.383308 -0.08397114 -1.1114638 -2.500255 -0.5419027 1.7333921 1.0740229 2.2712 2.1717522 1.198216 -2.1065104 -1.2188643 0.23967147 -5.2013254 -3.4249678 -1.3938192 1.535307 2.6383228 -0.71113116 -5.472859 1.2977564 2.7251723 -2.9748757 -1.0089309 -3.0576186 -0.76389694 3.6799688 -1.9239478 1.278639 -0.087566346 1.3264235 4.38436 1.543173 0.15655723 -1.0184938 -0.875703 5.532673 -6.8372517 5.8443756 2.2736504 -1.3544451 3.9492767 1.7672863 -0.024263129 -5.51683 4.0580688 4.5824866 3.228736 -1.7385455 -1.1587454 3.3140235 4.4523807 -1.3071066 -1.5586791 -1.0085661 2.009929 5.259208 -6.088734 -2.2688065 1.6042792 -4.476644 -1.0390364 1.4077569 -2.2682903 -6.940519 2.211108 0.4148755 -0.24824122 1.8350644 -0.061802045 1.9879701 -4.3563385 -3.1445425 0.28329548 -1.9627717 -3.3749423 1.897845 0.19225594 7.5201087 5.7140665 -5.1423035 -3.9156575 0.90841675 3.306293 3.1089401 0.019942084 0.15719399 -2.3241076 2.3423712 2.8385468 -3.8546154 -0.21149316 1.815623 -0.07885609 -4.1688843 -0.38943803 1.5796149 0.51927423 -6.627389 2.9556441 0.22738345 1.6834322 3.64828 -1.0793542 -0.3536047 -1.302252 0.1995999 -2.1204984 4.1680555 -0.84259945 0.5006802 0.10058516 -0.32096702 -3.3120298 1.6923716 4.9581375 -1.1044596 -0.812612 1.7931395 -0.23952687 2.873305 2.1304488 -1.5463216 2.6954627 0.07169941 -2.910096 3.137085 1.4083781 -2.0983944 2.0441952 -0.21583587 0.42185634 3.4026194 -4.7369757 -4.4482765 -1.5780162 -3.3576963 -1.5399222 4.315244 -0.08828138 1.4072047 0.9721054 2.376909 5.7333374 0.08500373 -2.0523288 0.10623968 1.0513192 -0.38344055 0.07164046 -2.315315 -2.885408 1.0766551 -0.10855752 -2.494553 -0.08341345 -0.9036443 -2.6829445 1.8385147 0.028180841 -4.260065 -0.084279984 1.0619103 4.4249573 2.6097515 -0.6467173 -2.9532516 1.1234667 2.445145 -2.3338597 0.44906315 -3.3714764 -0.7302768 -1.9532268 -2.9161088 0.6710074 -3.3503065 -0.5931358 -1.0925143 1.3955617 2.2490313 1.1627773 2.522612 -3.5201516 1.655267 6.055572 5.751187 -3.6250389 2.0780475 4.6078053 -0.30327445 -0.6878223 -8.03736 -3.4181771 -3.2587256 4.8040338 3.4212432 -1.3997549 0.22994605 0.39125714 5.0361085 0.59531236 4.573183 0.80495137 6.3366876 -1.4861987 -0.30299097 -4.89871 0.43657893 -0.19404088 1.9427432 3.6837213	Bendiocarb is a carbamate ester and a member of benzodioxoles. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It derives from a methylcarbamic acid.
91847228	-4.082285 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.00625 -1.3591614 14.638874 5.3996806 -0.9231515 -6.023446 -12.200287 8.756712 6.3232236 -2.509598 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304018 -5.5901084 -10.705181 2.9260437 2.762328 7.391389 2.3439798 -7.5101843 3.197703 -2.203375 3.496923 10.744496 20.903564 0.062006474 -6.4652815 12.074795 2.6240878 0.23919427 -13.397594 4.866287 -2.452986 1.0451945 -3.6088533 -0.33702412 -1.2307554 8.393178 -0.94498104 25.743155 8.52845 -3.8059769 12.496153 1.0733017 18.880365 0.6982917 -5.1439695 12.360323 -4.4577813 -2.2638142 5.492503 -8.74882 1.5324728 6.6422486 -7.719478 0.08006233 5.5310373 5.6654286 -1.273744 -9.572797 0.93728596 5.4588165 -13.257963 5.241105 0.16478485 -8.437256 -20.86592 13.381431 -0.5545157 3.0898488 -12.092163 -8.62625 -6.656741 3.8599687 6.7285895 -3.0060117 10.878834 2.4383729 9.429406 -4.029634 -1.9613473 -0.32490462 -0.69257677 4.315266 -2.384295 -5.392205 10.256591 3.9656644 0.72986823 -4.860983 11.875862 -1.7351129 -16.514782 -0.48805982 12.003119 5.12654 -1.9021236 1.8946204 1.7145023 5.847205 -9.546376 7.6069293 4.8524895 -2.53946 17.531158 -12.105053 -4.568654 6.762232 12.364365 9.582102 10.984678 4.100371 -13.258137 -4.715638 7.859737 -23.40762 19.976976 9.593918 -15.741707 9.862035 -0.27860367 5.409386 -15.581991 20.227379 25.693577 5.2896395 6.0373797 -4.4490833 19.030933 16.914507 -9.890274 -0.34179822 4.348267 5.0210433 25.96213 -8.456984 -9.700876 19.354746 -15.776574 2.3042502 10.404735 4.9971232 -11.871936 5.2699647 0.002207175 6.0942802 22.427917 11.383111 23.645147 -6.0285125 -22.11238 1.8272749 -10.332724 -0.6601865 6.812884 -3.0108464 33.591618 9.679066 -13.5739975 -0.47701573 10.014899 14.312222 9.460011 -1.96526 -4.034379 0.6877921 15.077981 15.443543 -3.7902572 -2.223236 -13.323674 2.4513218 -12.180429 0.18988456 0.8134067 -5.066168 3.2420392 -9.473844 4.2081285 -1.1483356 8.138585 6.5573087 3.3301 8.088463 1.5212328 8.410178 2.3038886 1.3093188 2.775928 2.706307 1.3729846 -1.6827166 6.6733646 16.413021 6.094939 -0.8205463 -2.7360284 1.0356519 -0.16352388 9.397954 2.6766684 -3.0443766 -9.132296 -4.61398 -6.4605145 10.181457 -2.1823428 0.6434515 5.3438044 -7.3780084 -2.6423872 -1.3240211 -0.7370986 11.628704 -4.955344 -11.80941 -11.58841 3.698904 5.5635366 5.5592947 0.24041934 3.015565 3.2119539 2.2214334 -3.4039211 1.4280181 12.574445 -1.1062231 -16.72876 -7.683119 -4.4229636 -1.5383508 -1.486274 -2.676345 10.286441 3.217907 2.3554401 -8.365422 -3.1901045 -3.4748106 4.5452437 4.1329746 -8.202233 7.8581076 8.024249 10.222732 0.37195712 -17.40517 -7.574954 5.34372 -9.22129 -7.083267 2.5432773 -1.3672327 2.1023624 -4.2602024 8.57232 6.5475693 12.396719 -2.1797633 1.3537793 -0.11900812 1.3913432 1.248552 18.026772 16.547596 -2.1063726 -7.9272633 8.640378 8.073144 -0.20254546 -3.493919 3.2087128 0.88001144 11.631992 -10.799934 -7.4119143 -5.171429 14.965666 4.538405 5.641974 -7.677575 21.02873 -2.4258215 4.469298 -18.41702 -2.8933997 -4.8004227 9.729096 4.5285645	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-alpha-D-Galp is an amino trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by alpha-L-fucopyranosyl and 2-acetamido-alpha-D-galactopyranosyl groups, respectively. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-GalpNAc-(1->3)-alpha-D-Galp.
54672084	-5.4208426 1.6431224 -1.7451313 -1.089504 -1.1074157 -8.285734 -6.4744267 -1.294929 0.9167313 0.23048533 11.586843 -10.959608 -0.10670057 18.552748 9.117527 0.3606013 6.9081597 0.28428593 -15.911666 8.911328 -2.4591823 -5.485062 2.3011076 -5.7006693 -0.9781354 -1.7314374 -2.7047405 12.05726 -1.9922444 -1.6640773 3.0593324 -1.3806787 5.9838934 5.84058 2.1452336 5.613648 -0.73631346 2.847593 2.165329 -4.0097294 0.7515061 4.2762995 -3.604657 -10.035878 5.935086 -7.55085 9.059376 -7.968403 5.5595365 7.5467057 6.6945257 -3.0199742 4.3903184 6.376386 -0.6982754 3.2698398 -6.2467465 -4.390743 -5.160519 -3.6347642 -4.9125013 -2.9190044 -4.717388 5.620234 -0.0817663 -5.039225 2.428642 1.5425128 0.13923354 6.0735936 3.323493 -2.986237 -0.8505008 2.2210233 -2.590886 -4.523864 -9.425649 15.153148 10.136692 10.751329 -1.9043657 -6.7211523 -0.9360587 -0.17008612 2.8356922 -1.1568916 -3.9001632 -5.418262 14.427076 -3.8271327 -3.9678438 -6.2597475 1.975019 -0.34760106 4.6571918 3.0628033 3.5905213 0.3324245 -1.31412 -0.599198 0.30070043 -10.113128 -8.3299465 -4.1284604 4.162635 4.7196927 1.060701 -8.845854 3.99948 0.30213442 -5.3683014 -2.169173 -6.8159547 0.039540753 9.211104 -3.8185673 1.0397843 -1.3554912 3.1962495 5.7685466 6.913362 0.98620695 -5.1030555 -1.2079959 9.947722 -10.623295 7.7916493 4.927947 -8.390602 3.7959266 3.7251692 1.610321 -11.412362 2.8766766 13.1410885 6.82245 -1.6615239 -2.8416674 4.276927 10.222585 -6.295005 -2.6798584 -5.188722 4.9953537 11.733249 -9.248927 -2.1168063 0.6624339 -6.1127496 1.5489118 8.748562 -2.601446 -16.873749 5.1067586 -3.919376 5.586914 8.371893 0.6033708 2.2938046 -9.587857 -6.6669993 0.9694782 -2.9136755 -3.7585824 13.180946 -4.753809 12.2877035 9.025511 -4.1069536 -4.072461 3.8412251 4.10561 6.442468 -2.3743422 3.1077874 -1.9078472 5.4620023 3.2571964 -5.573765 1.919349 4.7589645 -1.705978 -8.095637 -4.6619496 4.768488 -4.0070314 -7.800606 5.5677853 1.1113833 1.7659284 2.5038033 -2.4491034 2.7071517 -0.27925012 -5.8983064 -0.63897914 3.7545235 -5.382489 -1.0078529 -1.9914879 2.764202 -6.64441 3.9805186 4.021175 -0.15741958 -0.18619776 -2.8759453 -1.1301517 4.9021764 2.4631188 -4.2436876 6.1411185 0.13272344 -1.2524366 4.739709 1.4804031 -1.0387814 7.7687583 -0.6127912 -2.7379994 4.4468946 -9.556086 -5.789137 -0.40077478 -7.6761265 -3.4551933 10.50902 -2.7885706 2.3467758 -5.959577 5.288649 11.354253 1.4535973 -3.8560517 -3.0540645 0.40773034 -2.7071297 0.6899283 -1.5411962 -2.9290984 0.7679162 -6.1506476 -4.516033 -1.4939554 3.0534918 -1.1226 5.049038 -1.0259876 -3.1289065 1.2750968 -1.2935365 5.6066093 7.8527927 -0.4073249 -4.5743184 -1.8038793 1.1357013 -8.090684 2.6701877 -6.380208 -2.001437 -6.868457 -6.0403595 6.165079 -6.414254 0.15999424 -2.7332346 1.6327795 0.11709092 5.760009 5.0519705 -5.7052054 0.85614806 11.29857 12.031797 -2.487097 6.484586 5.620651 5.160629 -1.7229518 -13.095058 -7.7871327 -10.413045 8.865973 8.274536 -6.0641594 6.2056713 0.44332385 7.764056 0.6349708 1.2799659 1.2465867 10.474756 -4.651162 3.3435616 -4.8741384 -0.20245516 -2.1073253 3.0793774 7.461053	Diplotrin A is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 2' and 5' and methoxy groups at positions 3, 7, 8 and 4'. It has been isolated from the aerial parts of Mimosa diplotricha. It has a role as a plant metabolite. It is a dihydroxyflavone and a tetramethoxyflavone. It derives from a flavone.
24826	-0.10172127 -0.53010446 -0.33812073 -0.51224685 -0.5126027 -10.041858 -2.5350437 4.7754407 1.1948647 5.3429675 9.845809 -5.3477654 -4.6045566 2.3945735 4.780084 -8.452979 -4.401789 -1.9306893 -8.855354 2.948431 -10.484146 -3.826141 -2.5805137 -1.9474502 -0.4932461 -3.0024219 0.45051995 0.9878814 -8.709172 -0.99019104 -5.878307 -3.8271694 -1.8742621 5.3858213 0.7774109 2.9935539 -3.4919336 3.5437112 -3.2636564 -0.8748802 -1.3775153 -2.6873178 2.8890722 4.5080404 -3.6160786 2.9330325 7.583079 -4.026524 -7.6819425 3.5216472 4.953225 1.3642759 7.6553297 6.4992785 -1.9565678 5.244647 -5.3044605 0.7584492 -4.6539803 -2.877954 6.0700083 0.42911148 -1.7265744 -4.5432487 -5.52133 1.6055828 4.271341 2.8921154 1.7427008 -0.11465128 3.493002 -4.412155 -1.3171209 -2.5856035 -4.5168624 -6.07714 -5.457915 4.19332 7.981429 6.555404 2.5474508 -5.8032312 -6.087357 1.2170788 -0.80850065 -1.8601562 -5.5054708 6.516711 4.172692 3.9697757 0.60417074 0.45770234 -8.464341 2.1501336 -2.833804 3.6315458 11.753862 -3.5513656 -2.2930012 4.3325825 -6.002223 1.5001998 -6.5279455 3.0599716 -0.18856111 -1.5355413 -3.0188975 -4.849844 3.819192 -0.2931773 -14.477369 1.1836987 3.9492514 -2.6145406 5.220731 3.8326902 1.2190019 -2.4780617 -2.6530344 9.441591 8.85469 -2.3888767 -7.4007015 -7.564031 2.4092648 -0.55794275 6.2035165 -2.463675 2.9854536 2.811938 1.6644697 -3.1127622 0.6253019 2.7951818 -0.47336453 -0.9038955 11.348816 -4.7278647 2.6775193 2.558267 -5.043926 -0.48068538 -0.16010422 -0.8620337 9.283385 2.426898 -3.8277898 6.4315867 3.1167405 -2.6152964 3.9799242 -5.1727476 2.1797433 -7.094962 1.7133803 0.6457442 3.303434 -2.9280665 -0.15526122 3.6820703 0.05017914 1.1398784 -6.4085875 4.8527746 2.2389214 -5.929154 2.9556148 -1.0398124 -6.396611 -1.2713003 7.5093927 3.489665 3.8612137 -1.080713 -0.23146394 1.7268343 7.609913 9.764994 2.7018414 -2.375283 -0.99142385 9.735049 -3.314034 -0.47365212 -0.6166744 2.243405 0.589026 3.9049344 3.8254018 1.4401083 5.552753 9.174741 3.9844818 4.72364 -6.7509937 -4.4676495 7.1342845 1.0748006 -3.341988 -1.5300789 -5.528666 -10.905156 9.434825 10.458617 1.395714 3.318253 0.21451788 2.388112 4.778646 8.651684 -7.0828815 0.20082276 -4.1643806 2.3844407 3.2450006 -3.0032551 1.7751124 -3.7613084 -4.722303 -0.37720898 -3.3621902 -2.8933585 -5.3419967 2.6511443 0.165624 -8.315301 3.6745129 2.0094576 3.0440764 0.22642535 -0.30240744 7.487408 -0.366586 5.7107744 1.2697489 -1.0792636 3.0874202 -0.9912199 -1.678439 -2.313748 3.659605 -4.1398096 -3.0757327 -0.12330289 -0.556288 2.7684784 8.322026 -0.50139725 -1.876806 -0.8001282 -0.50941277 4.146538 3.557237 0.4631864 -6.3866086 -0.9459529 -0.25683168 -4.0988197 3.343757 -1.8608361 3.8684947 -2.5242276 4.3309727 3.5449998 -0.57430154 -4.304787 -1.0711156 5.6366506 1.5183951 6.370955 3.5951302 -1.9871043 3.2990007 11.6870575 9.060364 -0.36142987 6.8831997 -2.5863714 3.30319 -2.9333534 -3.982395 -3.8191197 -6.9097443 4.1146846 13.117312 -8.4534855 5.6767864 -1.5804856 7.2545094 3.149708 13.675588 -3.4496539 6.941882 -3.0189035 -1.1768461 -3.873835 -4.3648343 2.3682344 9.294771 1.7691461	Iron(3+) sulfate is a compound of iron and sulfate in which the ratio of iron(3+) to sulfate ions is 3:2. It has a role as a catalyst, a mordant and an astringent. It is a metal sulfate and an iron molecular entity. It contains an iron(3+).
5354677	-1.0782104 2.8561845 -0.28818876 -2.527193 -1.7358938 -6.924693 -4.729271 -0.030030258 -1.8647988 2.301137 7.946029 -5.517726 2.6752694 5.147919 3.8385181 -1.3277057 2.5790093 -0.18521184 -8.144686 4.7015905 -1.10586 -2.9885533 0.8109922 -5.972751 -2.3665495 -1.2829709 1.2868363 8.652991 -1.9166535 -3.54472 0.71636724 -1.7526183 1.8433766 3.4800482 2.7947347 3.7250693 1.5192077 2.9882922 2.0133119 0.4744672 -0.7326691 3.901392 -0.5493043 -4.5949 0.81478244 -2.541579 3.532345 -2.882872 0.6791731 2.006249 5.3518767 -0.754435 0.8693788 2.6773899 0.84706926 -0.047558695 -2.5385563 -0.61421275 -1.0938363 -1.5254736 -1.6581228 -0.20849192 -1.4272192 3.669873 -1.7241378 0.67323935 1.4744656 -0.68731165 2.020682 -0.45480466 2.8655725 1.5867327 -3.5070837 1.1420876 -2.5550578 -1.9021112 -7.616473 5.9863615 5.19991 5.7987204 -1.3468617 -3.2927294 -0.816771 1.5727484 1.2009532 -2.4048944 -4.072843 -2.0927422 6.055418 -1.8041589 -1.9599607 -2.827013 1.8343399 1.7748579 0.73461646 -0.18312865 2.756801 -1.4103879 -2.7443357 -0.72311014 1.5563351 -4.092737 -3.912849 -2.2003887 -0.3873588 2.3756366 -0.86747235 -5.4499145 2.0834682 2.0656645 -1.395103 -2.0792835 -5.103167 -2.6927803 4.444883 -1.6769071 1.0772622 4.2309117 1.1297864 4.028006 2.888872 -0.99427575 0.47825646 -1.4540772 4.6033397 -7.154955 5.30229 5.151159 -3.147903 2.2021854 1.9429905 -0.101055875 -7.5143485 1.9758354 5.1585317 2.9746757 -0.7652059 -2.2713273 5.2728543 5.4196854 -1.9622068 0.039130934 -1.948525 1.8682377 6.4129343 -8.925618 -2.5413213 1.7907323 -2.7527106 1.1287472 2.5349524 -1.7596467 -7.775936 2.0610971 0.96386886 1.9202778 2.4435856 0.5997934 4.4459896 -4.80881 -5.5258427 0.862702 -0.3374709 -2.746668 4.902416 -1.982363 5.9716053 6.4396567 -4.1276712 -0.98085785 1.6932411 4.240874 2.8687928 1.5761713 0.68713534 -1.007279 5.076457 3.063699 -4.0673246 -1.1826689 3.6270607 -1.725017 -6.0987434 -1.3926989 1.9095519 -0.4900354 -6.0274286 1.398659 -0.9963818 0.68397975 3.772919 0.6320673 2.9009886 -0.6117621 -0.31205663 1.0137882 5.613456 -1.0502914 1.4991165 0.30741847 0.0788946 -2.085289 1.6731737 3.0024621 -0.1410338 -0.60952324 0.6949246 -1.1263065 4.1075025 1.6113241 -1.6497928 2.9696336 1.9251156 -2.0412176 4.353158 0.839741 -1.3314816 0.29733613 1.5586369 -0.35844833 1.8916056 -0.77774453 -6.660324 1.1056056 -4.1064405 1.1001712 2.375226 1.1635484 0.04297176 -0.054985493 2.5319557 7.0110545 -0.6068092 -2.8649871 -1.4830114 0.20121032 -0.95814383 -0.74610114 -3.407787 -1.5202456 -0.33186597 -0.56687754 -0.4917981 -0.54677415 0.14269547 -0.7685032 0.70206565 0.646548 -3.1468143 1.0955695 0.98189056 3.4064293 1.7558181 0.14956772 -2.5899503 -1.3081291 2.141056 -2.2747228 0.34937066 -3.3505778 -0.20092365 -4.3173127 -3.3919597 0.14888628 -4.4283953 1.7493336 0.35522273 0.62372 0.83156794 0.63482165 0.13280241 -3.0530026 1.7549753 5.960904 3.6915286 -1.4457314 0.9782691 2.8101258 1.2496787 -0.3958086 -7.442613 -1.2463839 -3.0959456 3.4041758 2.4752564 -1.6501707 4.107725 -0.7953539 3.3113623 1.2470098 2.4613466 0.6596979 3.93959 -2.4378798 1.0894631 -3.628623 -0.41086254 -0.32286075 2.65519 4.4208603	O-acetylferulic acid is a phenyl acetate obtained by the formal condensation of the phenolic group of ferulic acid with acetic acid. It is a member of cinnamic acids, a monomethoxybenzene and a member of phenyl acetates. It derives from a ferulic acid.
119205	-5.5575185 1.8163512 -1.9971718 -1.617826 1.1904005 -7.2532682 -6.8623333 0.06564224 -2.056651 3.2057214 8.388102 -10.534473 1.2458258 13.244464 6.103708 0.937642 4.7096586 2.041844 -12.438315 6.043295 -3.6341038 -5.222405 -1.4096522 -8.248196 -0.6635125 0.9815652 -2.0601792 12.505687 -1.9067246 -1.8964221 3.5186477 -4.439487 4.489076 3.932055 1.3519454 3.7449346 -0.14188999 2.404362 -0.8289263 -1.6384792 -3.6325293 2.2042549 0.5768664 -6.1142273 1.1113445 -8.279705 8.602067 -4.7730417 2.0510626 7.9707966 6.474954 -2.6276417 4.4923115 4.7531557 -0.9251977 1.0757726 -5.1573286 -2.4010737 -3.9381475 -1.3075204 -4.929932 -3.0814967 -4.4376535 6.3048983 1.7925286 -4.561891 2.5211205 0.85683453 1.8912895 1.9787073 0.33045855 -0.46079656 -1.1424022 1.9497997 -0.46821994 -3.8343153 -8.001135 12.499773 7.3951926 6.483113 0.72101754 -4.9882116 1.2922814 0.1107251 0.69139016 -1.448357 0.5329735 -4.726949 12.7207365 -5.2522817 -1.3396302 -4.339527 1.0490777 -1.493702 0.17839673 2.3270721 1.320162 1.6289111 -3.5300431 -2.1733263 0.3104306 -6.9345613 -9.526225 -4.2265844 7.4621816 4.2023277 0.7197348 -7.697418 2.6015716 3.85023 -4.6775947 -3.9525716 -6.4270196 -1.8995558 9.75227 -4.0994587 2.6291134 -0.10101991 3.2346368 4.8439784 4.277392 1.2073004 -6.6367397 -1.9280018 9.986044 -11.891378 7.396433 7.568668 -3.8198788 3.4964597 3.9251509 0.7763531 -8.963801 1.620575 10.155405 6.4023895 1.2205709 -2.1783626 5.8262935 6.8550024 -4.419772 -1.3573233 -1.4637693 4.5055776 9.517054 -7.4521856 -0.8774428 1.5124743 -7.8214617 2.0374138 7.722984 -3.0918646 -14.98973 1.9364374 -2.928472 3.35595 8.5828 0.3872556 3.4576545 -7.832885 -6.891679 0.501264 -3.9902852 -3.6050458 8.725224 -3.8390417 12.36067 6.279633 -3.924322 -4.8788395 1.8335795 3.0206609 7.097935 -1.8504299 1.6271918 -3.8758812 4.3059487 3.770012 -7.6602097 2.454237 4.4801455 -0.6160852 -8.5545635 -3.6903217 6.494722 -3.2531326 -3.8435347 3.4163427 0.56338334 1.8026328 4.48125 -2.5316741 2.0889068 -0.5819546 -5.3583283 1.5223994 3.0805385 -1.1069458 1.1176358 -0.91320276 0.6673214 -6.989634 3.4626467 4.7798533 1.0826137 -0.49461153 -1.3149098 -1.6950798 2.8153424 3.2840567 -0.9228811 3.962496 2.2051072 -3.0642796 3.9966083 1.8888346 -2.3147118 3.0134773 -1.0666162 -3.6685479 5.6805415 -9.889106 -7.774618 0.76012325 -7.87851 -2.5781178 6.991593 -1.6341736 -1.7610358 -5.9685946 3.414709 8.021825 0.9973867 -2.3078578 -2.7142282 1.5487195 -1.3548089 1.4625442 -1.2709656 -0.93813455 -0.27429342 -5.796572 -4.00925 0.6080589 2.6994917 -3.093318 3.1696994 -0.29417977 -3.4629524 1.7623886 3.2086391 6.7054725 2.8492925 1.4013791 -5.109768 -0.31061542 2.8095195 -7.9379463 -0.80891263 -5.0672226 -2.2489824 -6.9172764 -5.9026103 3.4394522 -8.0181 -0.76189864 -2.273885 1.4281031 1.8587041 5.476727 1.5640956 -5.0817556 -0.2849638 8.382017 11.566763 -4.1593194 3.8722486 5.3454103 1.4766574 -0.795264 -11.954896 -7.83882 -8.494193 7.666464 8.417158 -5.865554 3.6575315 -1.1862597 8.714316 -0.24224392 0.7412673 -0.853943 10.459349 -2.3141103 2.640163 -6.2193685 2.2245836 -3.8328834 1.309244 7.118969	(-)-matairesinol is a lignan that is gamma-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3R,4R-diastereomer). It has a role as a phytoestrogen, a plant metabolite, an angiogenesis inhibitor and an anti-asthmatic agent. It is a polyphenol, a lignan and a gamma-lactone.
33294	-0.9435109 4.597447 0.12608236 -3.8442347 -0.71943426 -3.9971175 -2.2654831 0.8948906 -3.3955376 1.1194649 4.9509826 -5.473071 1.7797254 5.123887 0.94065684 -1.8904455 -1.7374686 -1.3789604 -7.5165358 4.380919 -6.595134 -0.88731736 -2.4532607 -5.216399 -4.053063 -0.17713621 -1.0749521 8.091829 -2.3108358 -3.904509 -0.15506612 -1.7610959 -1.7271832 3.7412956 4.0839167 4.060216 0.72397393 1.9681618 -1.3670766 1.1422824 -2.2034354 1.1446688 -0.99402773 -3.2446008 -5.4358735 -3.3449082 6.1785846 -2.9141443 -0.3818424 1.7704922 8.151367 -0.5701225 1.2396367 1.8522017 1.3701314 -2.4301746 2.1286325 -2.6125588 -3.99744 -1.850986 -2.3017519 -4.367839 2.1775463 7.675019 -1.1917348 2.6001692 0.4293009 1.2740864 -0.0625697 0.5957538 -2.0556247 5.093779 -6.3776555 0.8671353 -2.2725105 0.2497451 -5.145524 4.250723 1.7363855 6.0448647 -0.2129825 0.7274414 0.25203744 1.2318127 -1.2854761 -3.034075 2.236159 0.46985742 8.494777 -1.7059143 -3.9984593 -3.961508 0.98893905 1.6007235 -1.5233516 2.6615736 1.5404493 0.43749505 -1.7209288 1.2467021 0.91180974 -0.0028618537 -1.4397968 -0.39713472 -1.4332399 -1.00632 -0.1468234 -3.0621226 -0.6588503 4.8733506 -2.579593 -6.1577444 -6.677239 -0.46810642 0.9459169 0.058909833 1.544395 1.3365736 0.6548487 2.217398 1.8188534 0.15072964 -4.7839966 0.11445059 3.4683888 -7.734622 7.6206994 5.5396867 0.6714187 1.0200356 7.1020727 -1.6562575 -6.396907 3.504344 2.2872071 1.4142026 -1.5450436 -0.38171986 4.081499 2.0850275 -2.4760137 0.57425416 -2.3746154 2.0889595 7.2352977 -7.986082 -0.6502588 3.4874012 -3.7751234 0.98309404 4.209403 -3.236254 -8.952383 2.526026 -0.27648732 0.13519573 0.22635381 3.1347573 3.03019 -5.66537 -2.3599758 -0.25761357 -4.2688627 -3.6076214 1.4864937 -2.060358 8.028277 4.2751846 -3.0150895 -1.1723373 0.27588338 2.2840133 3.2383945 1.2168374 0.6858809 -4.671856 6.367935 1.4682386 -5.384388 -3.8855722 3.9670687 1.1065571 -1.9209086 -0.52443004 3.493997 1.9495907 -4.011334 3.3094459 -0.6691022 1.8549094 4.6815214 2.5363505 0.73144436 -5.1370378 -0.6618272 -2.4815795 1.6674519 1.1158321 0.5622403 0.117510915 -1.9322503 -3.3005996 2.248724 4.988664 0.6978685 0.91896826 1.6844268 -1.5211473 4.15533 2.359384 -0.9028073 0.06759709 -0.59033316 1.788055 -0.026275843 3.3914576 -3.0037088 4.567688 2.9744859 0.0202474 0.1276963 -5.084025 -3.433321 -0.4832011 -7.805013 0.17319027 2.7077305 -0.14634004 -1.768152 -0.44237778 4.0858283 8.080802 -1.3170687 -3.4093003 1.8064896 -0.12609753 1.067791 -0.9572134 0.23629408 0.00068205595 -0.5480849 1.0129789 2.0134947 -1.2681583 1.3845999 -1.2208054 0.6482655 -1.2015502 -3.1057215 -0.046500802 1.5248797 2.6915681 3.5608478 -1.8841871 -1.9319851 0.51864725 1.7149717 -2.5583503 0.50234747 0.00611794 0.0776964 -0.27105424 -4.8890815 0.8593099 1.0805982 0.32301491 0.63536733 0.46228918 1.6474565 1.5069916 1.5384212 -2.743505 2.5684607 2.8803387 8.775704 -1.8659072 3.9836247 1.3305801 0.22834808 -1.9293921 -3.1038244 -4.649533 -6.288859 5.1802087 4.7250476 0.74648106 2.097824 -0.99685484 2.0100272 -0.8587788 4.3736877 2.2093022 4.390238 -5.610641 1.0129818 -5.088415 -3.2722168 2.4892287 -0.0817674 2.4859843	Iprobenfos is an organic thiophosphate that is the S-benzyl O,O-diisopropyl ester of phosphorothioic acid. Used as a rice fungicide to control leaf and ear blast, stem rot and sheath blight. It has a role as a phospholipid biosynthesis inhibitor and an antifungal agrochemical.
45480612	-7.0740824 9.964731 5.284908 -1.8345579 0.8915001 -32.674633 4.6724863 -1.2809565 19.388874 8.181187 0.2029467 -7.376382 -14.950377 7.583412 8.120093 -3.813759 9.061208 -16.157635 -38.572807 18.178457 -10.003582 -28.143835 -19.20252 -8.523135 -13.813806 3.3716898 5.8729396 10.729859 2.738628 -12.367614 4.601224 -4.0534053 4.970059 15.286169 26.953436 2.121698 -8.563905 17.503922 4.894164 1.2617542 -16.781126 8.810666 -2.5020337 1.4510115 -6.026556 -1.2933549 -1.3395755 11.561013 -1.9203966 35.54724 13.069184 -5.275032 17.677254 3.7677474 27.383247 0.0078178495 -6.1013713 17.968662 -5.698014 -3.847239 9.014021 -11.632914 3.6901195 8.902168 -12.2318325 2.0171738 9.56863 6.471166 -0.36001065 -11.916885 1.943117 7.5080132 -21.778702 6.5674934 -1.1777514 -11.119508 -30.801117 17.259247 0.044018775 4.7945824 -19.860798 -12.694454 -10.227094 6.1709156 10.715184 -6.006578 14.236554 3.9034204 14.712198 -5.0314813 -3.8993459 1.0812603 0.13222116 9.392992 -4.818989 -6.1276455 15.894581 3.9200985 0.48645127 -6.711538 17.172464 -2.1896427 -23.389921 -1.5776632 14.681179 5.6476026 -4.572591 0.38335073 2.405555 11.14132 -14.09911 9.447805 3.632055 -2.3380191 23.977898 -16.35952 -5.6301312 10.873667 16.780447 13.595026 14.299099 5.495949 -17.035555 -6.8188634 13.032967 -32.474724 29.772516 14.502355 -20.778221 15.182204 0.8020443 9.285832 -24.294718 30.10271 34.90652 6.267676 6.882006 -6.0436053 29.727964 23.79393 -12.075728 -1.428726 4.4675355 8.652848 36.629635 -15.350604 -12.381577 28.436186 -21.632843 2.2711952 12.806488 6.872622 -17.209017 8.698254 1.2279007 7.1424365 30.76965 16.567804 34.450005 -8.42522 -32.789093 1.4799314 -16.128925 -1.725051 10.0644865 -5.0259776 45.12983 15.14967 -21.014513 0.30786112 14.189373 19.765364 14.141745 -1.8086693 -5.4717617 -0.67439836 24.606184 24.247665 -6.571657 -5.0879006 -16.870268 3.2681417 -16.970001 1.474412 1.7811034 -5.4929223 2.2608666 -12.047683 6.061081 -0.808246 12.624376 8.835011 5.6967134 10.045218 2.392909 10.897277 3.8299437 2.2589557 4.4625573 4.112381 -0.8201968 -3.8734245 8.838157 23.24892 7.228732 -1.5809247 -1.7323554 1.1793927 -0.73737955 12.089208 3.4073625 -5.0276685 -11.162303 -5.9785147 -7.946585 15.372205 -4.5720267 -0.41240287 8.066162 -8.229338 -2.6342244 1.7047231 -3.6831558 16.058405 -7.798172 -14.533941 -16.184492 6.873988 5.623236 9.89382 -1.0575088 3.9700212 2.337063 0.93922544 -3.309309 3.354021 16.037708 -1.8419816 -23.67515 -11.015285 -3.9453366 -0.34435228 -0.8404018 -5.9415975 13.52878 3.2133572 3.7512681 -11.842343 -5.2337008 -4.042216 6.775749 6.184291 -9.605986 10.608234 8.716466 13.621635 1.3285657 -23.554007 -9.504339 6.1931486 -10.712562 -10.597497 2.66777 -3.3306582 3.2273712 -5.6722784 11.262663 10.928521 18.518665 -4.871814 1.612145 -0.17769872 3.9668565 2.9540863 24.229408 21.86097 -4.248423 -10.815481 13.033817 12.0058365 -2.1337295 -3.0941858 5.844339 1.9414694 16.151539 -15.278585 -9.058353 -5.617933 20.28869 5.3738737 11.484767 -12.225773 29.55368 -4.169005 6.4760075 -27.46764 -5.3401637 -5.826677 14.235341 7.140772	Beta-D-Glcp(1->6)-alpha-D-GlcpNAc-(1->3)-alpha-L-QuipNAc-(1->3)-beta-D-GlcpNAc is a linear tetrasaccharide derivative consisting of beta-D-glucose, N-acetyl-alpha-D-fucosamine, N-acetyl-alpha-L-quinovosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->3) and (1->3). It forms an important epitope of the Proteus vulgaris O-specific polysaccharide. It has a role as an epitope.
6918837	-0.60857797 6.579043 -0.9255156 -5.44976 3.320857 -6.6470385 -6.7117686 5.8548894 -6.505746 3.2528584 8.73212 -7.770604 5.3919015 7.970035 4.573938 -5.0037346 3.5431597 0.95970094 -10.317819 6.0857553 -7.0400777 -3.5151446 -1.4042666 -11.077516 -1.2083957 0.65295863 4.598432 9.961669 -5.1841617 -5.568899 -2.8315167 -2.1123545 3.2815197 4.275409 2.3880088 7.3818536 4.284559 5.2361913 -0.0033899099 2.930058 -1.4719431 0.15274377 1.048837 -5.0951543 -3.4260755 -1.1701049 7.7946634 -3.1736288 -1.0710669 3.7164392 6.669816 1.5235028 1.488089 4.4990935 -1.8305109 -3.9250233 -1.7573074 -4.1005626 -3.936525 -0.42017698 -1.6883734 1.8256261 0.9174409 2.1459022 -1.3285713 3.5436823 -2.3362722 1.9539156 -0.32434556 -0.95571184 2.077395 2.4482665 -5.104606 0.46339625 -3.2084792 -2.0920076 -6.299898 6.5857096 7.733922 9.853692 0.2983979 -5.005663 0.68741804 2.2066324 -2.064556 -1.9494443 -0.65793395 -1.9128635 7.250606 -2.9746714 -2.0441384 -3.3270278 1.7412581 2.2316961 0.5877365 0.22937496 -0.038132124 -1.6278476 -8.064117 2.174695 -0.7315287 -2.5867536 -6.7930384 -2.8767498 3.2924755 1.6288108 2.5766315 -5.570145 2.4527366 2.7246673 -4.1271615 -4.8223867 -8.19247 -4.3918104 7.235218 -5.8914504 5.235477 2.9664898 0.021702975 9.807655 4.249023 -1.510061 -5.9642982 -2.7323854 9.119047 -9.375598 6.7079277 5.7429204 0.08698985 4.3013377 8.384944 -1.3849951 -9.489678 3.127814 7.3023667 1.5888897 -3.5253773 -7.270841 6.4024363 8.433381 -2.5681314 -0.58041394 1.2251189 5.927697 10.678245 -10.014249 -2.448797 4.1147623 -8.306779 2.4719691 8.373259 -3.464016 -13.268175 2.120233 -2.450062 -1.9632288 4.4736505 1.4589125 3.9031212 -9.743351 -3.9341412 0.9339664 -3.795394 -5.8677535 9.323524 -3.096083 8.807836 6.3394737 -3.4169686 -2.8771534 -2.79366 1.291212 6.158052 -0.8452202 2.7344747 -3.5547686 7.3818755 0.43128163 -8.005981 -2.8038352 10.858648 -3.0846639 -6.016553 -1.2918713 5.9155097 -0.5103105 -7.5684733 1.8168852 -1.6793145 0.081754565 10.666811 1.2537422 -0.8011369 -3.112759 -4.8516397 1.0878338 4.9279423 -0.8580261 0.9545772 -1.7311232 -0.33018875 -10.593585 2.902582 3.1767385 -1.0660491 0.5226792 1.3847765 -2.1982038 8.645238 2.3146155 -2.396212 9.376129 4.9338202 -0.5069596 6.661619 0.78312236 -3.8876183 1.530946 -1.2717133 -3.203616 1.6427943 -5.552595 -9.482761 -1.6160178 -9.080819 2.3648765 6.298659 -2.5001867 1.2106274 -2.9210799 -0.03278482 8.966375 0.25183028 -4.255785 -2.612713 -0.9010648 -0.6361854 -0.8185731 1.3872254 0.2958938 2.5371094 -4.419803 -1.7853514 -1.7109758 0.85538167 -1.9489886 3.0534518 0.16935088 -4.1081276 5.5896688 4.2637515 6.4747725 3.7633243 0.22606847 -6.683728 -2.083889 6.786079 -6.48013 0.47246504 -7.9263663 1.3699008 -5.8703437 -8.170672 2.0841517 -7.743792 2.1302474 1.8452439 2.0591574 3.2171004 2.785929 1.2517633 -1.2516906 2.6403735 8.285577 8.272115 -4.553563 3.3828104 6.670962 2.0911489 -0.8081788 -8.954053 -6.7731314 -5.863948 6.7227817 5.584936 -2.460513 5.339626 0.52808976 6.5076685 -0.8344502 2.8643377 1.5196352 6.1386695 -2.4957333 2.0685565 -4.10284 1.7702876 1.4863355 2.3160014 4.4193864	Panobinostat is a hydroxamic acid obtained by formal condensation of the carboxy group of (2E)-3-[4-({[2-(2-methylindol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enoic acid with the amino group of hydroxylamine. A histone deacetylase inhibitor used (as its lactate salt) in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an angiogenesis modulating agent. It is a hydroxamic acid, a member of cinnamamides, a secondary amino compound and a methylindole. It is a conjugate base of a panobinostat(1+).
16118969	5.573229 8.404423 3.6376867 -4.693072 -6.832966 -14.595962 -4.0831585 -2.6116438 11.962163 12.074289 9.697624 -10.316678 -9.248503 18.9212 6.8996367 0.6496133 20.719711 -8.014145 -24.797928 11.492512 -6.258139 -25.281805 -16.133963 0.09526241 -15.128728 4.80489 0.14739701 19.626759 0.50495833 -12.081345 4.050904 0.5520894 -1.3093858 11.693163 23.18991 -1.1170448 -5.2112594 13.455455 -6.123598 -0.41003808 -14.784035 7.626692 18.057611 -4.624822 -3.9518516 -1.4258251 -0.58478755 4.130135 -3.3558755 16.14099 10.788156 -10.819462 10.004819 -0.86306375 9.625244 13.9631195 -4.3367386 17.16498 -3.2054222 -1.9658653 12.620662 -12.569606 -3.5396378 21.81093 -8.729931 -6.0419817 4.374441 6.4912252 1.3645648 -9.550016 -8.158574 3.4112108 -15.307561 0.71476096 7.7335057 -7.8230953 -7.6802917 20.81925 3.042354 8.3064785 -8.368639 -6.165327 -3.2108705 11.920764 5.5642095 -7.699757 9.645955 -5.4526567 17.54085 -5.6063867 5.575979 -1.9675874 -5.801811 4.060358 -1.6389538 5.5619507 4.241749 8.206943 -7.9023485 -5.920741 7.1926675 -12.943418 -14.4998 2.1138694 12.081159 10.412237 -7.6944246 -11.4408455 -3.761189 13.611554 -13.908096 10.24087 7.2728314 -3.7333672 19.21185 -11.942542 -2.259945 -0.36449775 12.2563715 14.445929 8.279747 7.221035 -11.770816 -4.0225754 14.201225 -24.77135 17.596134 7.266206 -10.701966 14.806756 -0.027036548 3.7730014 -19.3701 10.530163 24.8767 9.555307 7.427545 1.2459135 22.349586 16.994074 -12.266796 1.3621963 3.6045978 6.161157 13.631977 -13.810043 -15.189088 14.023549 -11.80259 0.9072128 -1.6621447 0.55053294 -14.952589 6.1504035 6.360553 3.3107362 16.164696 12.243004 20.65409 -8.88215 -14.661844 3.624004 -10.4882 -5.085054 -12.246717 0.3785185 28.395575 7.0479336 -14.582412 -4.468794 8.368603 15.856288 3.560058 -0.5101046 -6.137661 -2.5050588 5.205016 14.069327 -4.472006 2.326555 -13.198116 5.428373 -16.567005 0.07987469 7.746969 -3.0768158 -6.708251 -1.0490186 3.1357546 0.09659696 14.580376 10.138585 5.829939 -4.868551 7.7017555 5.014324 12.207899 -1.2481782 3.234848 5.6660733 4.7286673 3.2789767 9.882306 18.45267 7.557992 4.408973 7.1427393 -0.051146112 5.127216 12.600111 3.332879 -2.4966679 -13.516607 -12.630664 1.3785188 5.664602 -0.63953507 -1.4938264 5.1328177 0.94423157 5.188805 -7.290021 -5.682266 5.1475544 -1.7084237 -17.503536 -9.482093 5.8231606 6.4381275 10.0518675 0.016543537 1.486578 6.3052964 -3.8551621 -0.388801 3.4570284 10.426679 -0.7813145 -12.031342 -17.33823 -8.4510975 0.4978645 -8.703997 2.7472754 -2.2025137 -2.1068156 -2.6513722 4.509695 -5.9554276 -9.4130945 3.6702518 3.228246 -8.654638 4.792767 6.110726 15.261342 5.1542554 -12.337904 -0.05493714 2.9504373 -16.47732 -1.5060573 -5.674745 -0.36096928 -3.1254172 -8.566128 8.145827 0.05362919 10.571201 -6.5700083 1.9737073 -1.3766633 -5.3802166 14.051584 15.541905 7.4226947 -4.115731 -0.16067201 -0.23853813 -4.074036 -13.57268 -6.4193025 -0.75546813 0.75591415 3.9044847 -12.457284 -17.508974 -2.0468462 18.695614 8.547802 8.839416 -6.736668 28.264347 5.4420137 -5.69117 -24.829988 1.5332325 -6.571147 8.939939 11.761168	19alpha-hydroxyasiatic acid-28-O-beta-D-glucopyrannoside is a triterpenoid saponin that is 19alpha-hydroxyasiatic acid attached to a beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a tetrol. It derives from a 19alpha-hydroxyasiatic acid. It derives from a hydride of an ursane.
54892	2.4867115 10.052642 -1.6612933 -7.7455506 -1.7941642 -13.500055 -9.079658 3.3837185 -5.9111204 3.5909476 6.8981986 -8.440658 1.4358876 4.1894474 1.0987285 -3.368143 3.3691106 2.2365758 -7.1008697 6.866744 -8.103353 -0.4366476 -4.112543 -9.890613 -2.6566746 -0.7468592 1.1341637 10.615537 -4.9625716 -5.941392 -0.34980193 -2.4628966 0.800985 5.684507 2.9280567 4.2835765 3.3505094 3.462964 -0.3981062 4.1898656 -5.145542 2.004062 3.8575156 -2.9813952 -7.100036 -4.524068 5.664635 -3.0750797 -1.5004787 4.053111 8.402836 0.72031546 0.88755506 3.5384216 -0.29184687 -1.1927344 0.36536252 -3.80266 -5.5480657 -0.36835903 -1.8336385 -3.397149 1.2207224 7.8039412 -2.7369108 4.7142696 -0.5341251 1.4119408 0.4056415 3.4761567 -0.70988333 6.6924734 -6.216711 0.76715 -2.1875393 -2.98311 -7.584564 6.4437585 4.537799 10.34816 -3.3605506 -3.5389667 -0.73146784 6.172536 0.12930739 -6.7117305 1.7039962 -1.1321272 12.130801 -3.0042803 -0.31607884 -4.498851 -2.5525665 4.2924395 -0.9007843 3.106587 -2.099066 -0.49269092 -7.039419 0.25263733 -1.3580642 -3.3661094 -7.0894175 -3.6769462 1.972103 0.535344 -2.8903747 -6.5652437 -1.8350464 6.630623 -3.2731833 -7.037298 -6.2392488 -0.1129118 6.9041967 -6.677121 4.1859045 6.066647 3.4899685 7.4411125 2.6985135 0.8790585 -5.44501 -0.7454636 9.663953 -10.99248 10.7543955 10.469531 1.1053427 2.3263254 10.76788 1.6879283 -10.749889 6.2353096 9.57956 2.4368675 -2.3037386 -1.6938332 6.9361506 3.9473214 -4.053554 -0.88973117 1.7134689 5.630726 11.857714 -11.663334 -3.2026088 4.512072 -7.3663354 4.28518 7.9852777 -6.0882 -10.910488 2.4904096 -2.1751468 -0.16967286 5.5515714 2.423352 5.9660153 -7.4960456 -9.116517 -0.46054435 -6.935372 -6.5609717 1.8122479 -6.7929044 16.674486 6.451236 -6.1974854 -2.4290545 -2.4073448 2.13377 5.75783 2.4973867 1.4526358 -5.8159595 8.751076 7.6505775 -13.633948 -7.4273996 11.172672 0.117926896 -8.45259 1.31149 7.355052 2.1000173 -6.9598064 3.3283777 -0.80328107 5.1167774 10.45915 2.6576142 1.1336088 -5.7454724 -5.8847594 -2.0966458 5.5038753 1.9063399 0.9904611 0.26461172 0.14548627 -9.392736 3.078708 6.3230715 0.9311294 0.6445176 5.037493 1.0764638 6.818337 7.067804 0.19465896 3.554503 1.7317929 -0.09899436 4.882535 4.3678975 -6.0638313 -0.7570969 1.5726664 -2.1182175 4.1456146 -6.0360475 -7.6755905 -1.7307255 -12.583521 -0.02328074 2.0913208 1.0174586 -4.029997 0.8757037 3.9733875 7.747556 -2.1732292 -3.067942 1.7728629 3.5404499 1.2729849 1.0375733 -1.247034 0.014327541 0.69672275 -5.1487722 -4.1901546 -0.09234536 -1.6980352 -5.5388927 2.642987 -0.6701647 -7.775891 2.1961565 6.547654 8.297777 3.818801 -1.2054671 -4.090212 0.03149858 6.7321095 -6.130812 1.8290926 -4.389441 -1.2131174 -3.4945433 -6.6392612 1.0583924 -4.8022842 -1.6072409 -0.93472934 2.5418386 5.0353765 2.3647478 0.4537289 -2.974863 3.2145765 9.462405 12.587665 -5.290984 1.4852552 2.5804193 -3.8166108 -2.9587986 -10.650093 -6.030851 -5.8437996 6.511967 6.323606 -2.389275 4.797167 -2.2789533 6.091798 -1.2131271 7.9047713 0.5837946 9.931314 -4.932793 -0.34224737 -9.268083 0.09149917 -2.2490551 3.4830022 6.215398	Quinapril is a member of the class of isoquinolines that is (3S)-2-L-alanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid in which the alpha-amino group of the alanyl residue has been substituted by a 1-ethoxycarbonyl-4-phenylbutan-2-yl group (the all-S isomer). A prodrug for quinaprilat (by hydrolysis of the ethyl ester to the corresponding carboxylic acid), it is used as an angiotensin-converting enzyme inhibitor (ACE inhibitor) used (generally as the hydrochloride salt) for the treatment of hypertension and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It is a member of isoquinolines, a dicarboxylic acid monoester, an ethyl ester and a tertiary carboxamide.
439201	7.2790356 21.27641 -5.953029 -24.672728 1.0698922 -30.516685 -19.924685 10.834699 -20.521278 12.308916 17.71289 -27.590418 -0.74206245 -6.2318845 -4.19059 -11.375671 9.045702 0.9734694 -21.934359 16.131845 -20.39183 -4.385163 -18.513197 -23.54356 -7.786484 5.648086 10.182001 21.021015 -14.442073 -19.373997 0.48046824 -3.0280168 0.7548423 16.818209 10.132142 4.225216 -0.797624 9.539988 4.3127227 19.01806 -16.854734 -0.81890196 4.5048046 3.6351225 -25.782944 -4.250423 3.622372 -2.685675 -11.420003 12.905287 16.738258 6.33857 -0.53015834 7.0919375 7.596436 -1.14183 3.7484412 0.57822055 -11.896058 -5.543849 4.491202 -10.419881 13.277329 13.75153 -13.126544 14.228684 6.2634797 7.666293 -0.9632415 7.2761884 3.1182492 16.32692 -21.621513 1.3771691 -8.772088 -5.9310713 -11.39546 7.0253344 7.707539 25.714392 -23.38398 -18.753838 -12.046826 23.927711 11.681052 -17.41359 5.5274477 6.167926 27.730726 -4.9090652 0.5737085 -3.0495903 -10.163067 15.520574 -6.7369137 5.767143 -5.679686 -8.536932 -15.546234 6.506131 5.9647307 -0.20484746 -21.360472 -11.167018 8.492107 -5.9241924 -6.6962333 -8.29262 -5.270755 20.966297 -15.545436 -8.301269 -12.47022 8.323 18.116451 -17.826761 8.022937 11.819547 10.082189 19.939392 4.4611907 -2.5024843 -15.492473 0.13579535 16.56089 -24.05992 29.920355 30.058989 5.102423 9.27448 29.451195 4.119113 -22.923569 25.528906 19.739836 -6.356788 -3.645628 -3.4464388 27.47443 3.9256127 -3.356577 -8.908486 13.42404 18.846123 29.405157 -24.939707 -10.267836 24.177307 -22.50442 3.8625114 14.412418 -3.6820538 -9.679959 1.9395643 -4.852061 -0.609842 18.250696 12.28358 20.116907 -12.067954 -28.488575 -3.974752 -19.4824 -17.602629 4.4116993 -23.408117 42.259956 12.074201 -12.626972 -5.6052976 -15.035874 5.346111 13.597301 1.6283687 2.8133469 -12.160355 24.457249 24.345863 -34.631935 -29.273008 22.91367 -1.5777067 -17.509752 6.193322 19.578552 8.864015 -7.862046 0.31025285 6.4488025 17.776361 31.962347 13.596933 8.689925 -14.612088 -20.770922 4.940964 8.970474 6.5524654 7.2453485 -1.7895966 -5.9533267 -21.531866 4.764 14.7029915 2.7093325 -1.9564137 15.853447 11.525739 12.349542 21.290058 4.3881373 5.26039 2.802673 -3.0580285 12.967399 10.753177 -18.135609 -7.853174 5.196857 0.9227561 10.985642 -5.5258713 -14.299834 -0.83948445 -26.238102 2.7574787 -5.0340533 -3.966235 -21.551104 13.64332 -5.8319964 3.3128605 -16.95018 -4.9761815 7.1055183 15.035649 8.597801 1.1069745 1.8317487 -0.46150485 9.189644 -7.9380207 -10.975879 -0.014645416 -4.95061 -14.282857 3.5240984 -0.37504712 -14.573658 12.786891 26.501766 13.297929 3.7381818 8.883046 -9.6321745 11.320874 20.468878 -19.53676 5.1224957 -11.513557 -1.3999634 -15.711932 -9.537556 0.12891772 -1.2869521 -3.6829267 1.4157732 13.638944 20.126238 -0.5460449 -11.822577 0.4984505 8.296959 17.044968 25.309446 -11.308987 -5.283799 0.37684548 -12.762865 -5.4213815 -20.386425 -11.884018 -7.823408 4.5747504 17.843807 -8.673921 6.166272 -2.9568632 10.683911 -8.352568 23.799557 -7.3032365 19.890451 -6.3039517 -2.1938634 -22.852947 6.4596314 -1.0525055 10.872904 14.628064	Bradykinin is a linear nonapeptide messenger belonging to the kinin group of proteins, with amino acid sequence RPPGFSPFR. Enzymatically produced from kallidin in the blood, it is a powerful vasodilator that causes smooth muscle contraction, and may mediate inflammation. It has a role as a human blood serum metabolite and a vasodilator agent. It is a tautomer of a bradykinin(2+).
5365699	1.2066892 3.287043 0.65174127 -2.7870922 -1.4022585 -2.0538597 -2.8248596 -0.8561095 -2.6565971 2.4668577 4.370217 -2.058539 1.8776127 1.8564558 0.26023328 -1.3767182 2.2326076 1.7046977 -4.953229 1.7302617 0.16088909 -0.2537037 1.1393862 -2.9834673 -2.902538 -0.1613024 0.06617108 4.8628654 -1.4535939 -2.6286643 0.64374363 -1.9768163 -1.8159846 2.5678766 4.5418077 2.2946286 -1.185111 3.9910808 0.6842395 1.5376389 0.032354087 -0.40746665 -1.0445459 -1.9103653 -2.1096146 -0.7811565 0.039295007 0.11661512 -0.1385272 2.5210116 3.7730458 0.53919303 2.236297 2.0944076 0.9937799 -1.343091 -0.2040496 -0.79230416 -1.0366814 -1.9833093 -0.93599963 -2.9046104 -0.917212 5.0982313 0.64386934 0.41472968 1.5188828 -0.46795082 2.588203 -0.96801114 0.93669283 0.39330038 -1.9307376 1.0059743 -0.69390345 0.7187723 -3.1519563 4.0921745 1.1612681 1.7436419 -1.914149 -0.1589136 -0.3791476 3.3344562 1.4105089 -0.5290499 -1.4450828 -0.117510304 5.908206 -2.6792147 0.15142979 1.1953504 2.6118264 0.59307617 -0.629604 0.34560135 0.83432263 0.030098066 1.8919299 0.7985872 1.7581321 -0.77367115 -2.1473777 -0.903579 -2.9487195 1.6516876 0.30790508 -2.5171444 0.2466121 4.021772 -2.0228357 -0.4878677 -5.2192545 -1.0429367 0.50393295 0.9992518 -1.8114297 2.4030504 1.6458584 1.9386392 4.2700353 -0.44913518 0.5392877 -0.12169443 3.1316395 -7.7472434 4.8997474 4.163761 -0.9079696 4.175659 4.0271835 -2.600943 -2.7097886 3.1918237 3.2734072 0.62154984 1.1016936 1.783392 5.400747 2.6741037 -1.9762089 -0.0027517378 -1.152761 0.80636495 4.0465703 -6.103354 -1.6119109 3.7655728 -3.2042768 0.1678385 -0.18799421 -0.037620794 -3.9990184 1.8315363 -0.7603139 1.2837185 1.1828253 3.7173164 5.921255 -2.281496 -5.73031 1.2787077 -1.6091425 -1.8114088 3.3217235 -0.9790085 3.2806334 4.599826 -3.6463814 2.2686386 2.488369 4.0192485 0.45793164 1.9466361 0.0030459613 -0.23165669 4.836583 2.5979757 -2.2337422 -2.2860024 0.4796065 1.3356621 -1.801311 -0.1913262 2.3481865 0.3982583 -2.5037634 0.86051774 0.8584569 2.1579194 0.4577478 3.7908046 1.1031628 -1.1800948 1.1906041 0.46808594 3.1362574 0.8190628 1.9681231 1.5525626 -1.1120031 1.0827507 0.849176 1.9223814 0.65962136 -1.1485337 0.4584501 -0.29893184 1.0292348 1.0686579 -1.8889819 -0.35407597 1.69021 -3.5477946 1.1323421 0.4454681 -0.5822202 -1.2673929 2.8676817 0.2471885 0.00034499168 2.768138 -2.4044313 2.2174246 -6.108605 0.98878604 -1.70382 0.3759442 -1.8348829 0.656305 2.8879578 1.7975442 -0.88817275 -2.826888 1.2570555 1.3201964 3.4804533 -1.0890534 -2.936753 -2.0763693 -0.36126328 0.580955 0.9856783 -1.0689425 -0.49462292 0.41792187 0.15065518 0.16764727 -1.7427974 2.5799701 2.1764147 0.25983188 0.3926112 -0.62022024 1.4834048 -1.2552757 2.2257664 -1.201768 -1.7968619 -1.7304276 0.7586483 -1.9257517 -2.394078 -1.7497895 1.9408255 0.38759434 0.66764593 -0.20959966 1.8687869 -0.9046137 -1.4332634 -1.9560726 1.6215742 1.3555125 0.94348806 3.3913863 -0.3827604 -0.3414667 2.6019838 -1.0024077 -3.433778 1.5323192 -2.1332338 1.1258537 3.0128767 2.3908322 1.9028722 -2.2564147 2.4173658 1.6402578 2.549956 0.9741664 3.2473807 -1.8009923 2.1155279 -1.8347987 -0.33647448 0.38905847 0.14507826 2.3184822	(Z)-hex-3-en-1-yl methyl carbonate is a carbonate ester that is dimethyl carbonate in which one of the methyl groups has been replaced by a (Z)-hex-3-en-1-yl group. It has a floral scent and is used in the production of fruit or vegetable-like flavour additives. It has a role as a flavouring agent. It is a carbonate ester and an olefinic compound. It derives from a (Z)-hex-3-en-1-ol.
51041986	-2.6387587 6.8811564 0.96964824 -1.5465801 0.6423932 -17.461943 -4.131909 -0.0435946 5.3930445 2.988744 5.9549284 -9.519688 -4.523506 14.741401 8.794817 0.9161709 7.1669602 -3.9795938 -21.642445 11.067306 -5.5495644 -11.998674 -4.8859763 -7.53279 -4.3806705 2.6023426 0.3509702 11.138694 -0.1037705 -3.0015419 3.2339983 -2.4471831 6.506343 8.299226 8.980895 2.323748 -1.310874 6.2362947 0.38856852 -3.5662124 -8.3785 4.146008 -0.5792277 -5.046037 2.6635044 -4.719184 6.6002316 -2.0620484 2.1444159 15.477306 7.649082 -3.3416786 7.8206296 2.4901638 6.470198 3.4405077 -7.5496125 2.3982122 -4.1806793 -2.3364174 -1.3725154 -5.001642 -3.0366955 5.53563 -1.8204801 -4.5875216 2.8391402 3.4121022 -1.9699445 -1.633126 3.0472329 2.9750082 -3.282054 3.3602295 0.1879387 -6.9034634 -14.298782 15.623899 7.2696652 6.3181047 -1.9618411 -7.5326743 -2.573905 0.46985823 3.7331197 -3.0335968 2.812596 -3.1866672 13.466585 -5.562748 -1.131083 -6.454727 -0.97541565 0.7390737 1.6062076 -0.29365113 5.2681327 2.8411038 -3.823595 -2.5212278 4.767516 -8.182424 -13.071272 -2.0475593 10.074021 5.270503 -1.8548268 -4.0759563 3.6526308 1.520269 -7.002457 0.70542365 0.86356026 -1.8835244 15.009651 -9.187818 -1.2000805 1.0350821 7.350038 8.5996475 8.944769 1.9011772 -9.768346 -3.3633387 10.582379 -16.99062 11.714659 8.63593 -11.403447 6.1125917 1.1406449 3.3182297 -13.311731 6.460903 20.189886 8.133964 2.5362751 -3.8788433 9.54466 13.118049 -7.5706854 -1.1774867 1.0302347 5.54106 18.346441 -9.694004 -5.982493 7.1913824 -11.527164 3.7684608 11.654871 -0.89100266 -16.920572 3.9302635 -3.1603694 6.063759 15.185567 3.9304404 8.863767 -10.00544 -12.477822 0.6725789 -5.420698 -3.6456115 9.063151 -3.48207 22.595058 8.133816 -6.898918 -4.853919 3.1471007 6.895437 9.594465 -3.775008 1.0665486 -0.48541084 8.190483 7.8813844 -5.1402597 3.829201 -1.9096687 0.27582175 -13.260768 -3.3953826 4.8946695 -4.300178 -1.9822384 -3.3689063 0.6664818 1.4610822 5.994248 0.85269284 2.3854582 3.509106 -5.7344794 3.988824 4.8599043 -2.0296965 0.12881784 0.039934173 5.075933 -6.9497685 6.261263 8.878808 3.6082187 -1.1154518 -4.1956725 -1.6667771 3.4530385 6.3927255 -0.13498408 3.422824 -4.2466216 -4.368931 0.9876698 5.610044 -0.9537792 3.481074 1.5637625 -6.73307 3.291489 -9.373791 -5.1280103 3.5725687 -6.9741526 -8.382039 0.5906203 -0.954516 3.0767055 -2.2186377 5.74612 8.652241 4.448063 -0.1832795 -4.563778 0.22595862 3.1702058 1.7236824 -6.7223597 -5.849927 -2.290927 -7.2093735 -5.2826257 0.0799367 6.089697 0.11726869 2.2062874 -3.3103023 -2.9767842 -0.8124132 2.3097408 8.870011 -0.10575545 4.0825205 0.7410002 3.447872 2.46551 -12.726909 -3.4866388 -2.1046386 -5.713971 -6.8824244 -2.395274 3.2817605 -7.3088627 -2.5152283 2.44146 1.9488721 4.681155 4.110073 2.9418294 -2.8511274 0.023356698 8.887116 15.791738 4.4817533 4.181894 1.0155201 4.965977 2.0373766 -8.768582 -7.974305 -5.2256823 5.918102 10.695267 -10.088565 -0.70010984 -3.2149584 13.111503 3.1299825 1.2174537 -2.3944511 16.526642 -2.4881074 3.6494627 -12.301328 1.317328 -5.891518 5.9497247 6.967592	4'-O-methylrobinetinidol 3'-O-beta-D-glucopyranoside is a monosaccharide derivative that is 4'-O-methylrobinetinidol attached to a beta-D-glucopyranosyl residue at position 3'. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a catechin, a monosaccharide derivative, a beta-D-glucoside, a methoxyflavan and a flavan glycoside. It derives from a robinetinidol.
17581	-3.5105133 1.3601198 -1.3934534 -0.8904547 0.65010464 -3.238577 -5.7287836 -2.3495133 -0.35113424 -1.6141626 5.738057 -4.528045 -0.40986538 6.4449916 3.1583905 1.0992659 1.8947207 -0.26113567 -8.526076 4.8668537 -1.8669822 -1.8542666 2.8452237 -2.962181 -0.7749008 -0.008695617 -2.2271225 5.326809 0.81823015 -1.1961797 0.80066764 -2.2335916 4.7049723 4.4320064 -0.36008593 4.06028 0.4613723 1.1590546 1.1680818 -2.0223541 -1.40995 0.41094208 -0.84177965 -5.3168516 1.8591002 -4.6038404 4.4911623 -5.8253717 1.3025 2.6228147 3.1292374 -1.3036171 4.539205 2.2066464 1.4558101 3.3037813 -3.1829622 -1.6806388 -3.9631572 -1.5351555 -1.5624291 0.0957563 -1.2929119 4.2688675 -0.07124137 -1.9083756 1.5237495 1.9887608 -0.37943417 2.5502508 1.4850079 2.3533258 0.31826788 -0.06912404 -1.3574836 -0.85758173 -2.4650664 5.4682536 5.758414 5.0175896 0.43780267 -2.736115 -0.89769995 -0.92465335 0.92134356 -1.1879495 -2.5360346 -1.4026251 6.9423246 -0.4741639 -1.6178308 -2.7146022 1.5174502 1.3070074 1.928408 2.73986 -0.5850001 1.9435245 -1.7645062 -0.030609652 1.6560793 -3.4928489 -4.2510424 -2.205366 1.0364575 1.9707541 0.13679978 -3.7937775 1.3660841 1.3953396 -1.538819 -3.0495849 -2.838417 -1.6962501 3.077054 -1.347882 1.4855638 1.3251733 -1.0073562 0.8890495 3.1247816 -2.5587335 -1.8646004 -0.264378 3.1327443 -4.0364423 3.3172653 1.1929415 -2.3436594 0.88927275 0.9606218 -0.8385924 -5.684544 3.1571827 5.041385 3.3459795 -0.0076257885 -0.4933309 2.2346346 3.2242467 -1.5270545 -0.74888706 -1.8766785 -0.727263 3.9481227 -6.399645 -1.9292594 1.2669599 -3.2979887 0.9958848 3.460476 -1.1975584 -6.0396585 1.5901303 0.4779427 2.4547412 4.707553 -1.2382199 -0.7860075 -3.94692 -2.0977776 -0.6980891 -2.7081194 -0.8466763 4.135834 -3.2539334 6.355939 4.1109867 -2.818008 -1.2573783 0.2365477 0.9269221 3.9431996 -1.8956732 3.0269568 -2.4754694 1.8949547 -0.19726552 -2.9764962 0.047741666 2.1512587 1.1898807 -2.676658 -2.5537188 3.8472223 -0.6918069 -4.5546393 2.6326642 0.012278222 0.6712298 2.2837675 -0.7873363 0.7971724 -1.0019354 -2.6658702 -0.9290003 1.5659564 -4.1570115 -0.32141155 -1.1529217 3.1891928 -3.0847151 3.0660176 1.187633 0.54591775 0.2866337 -2.8245096 -0.13863283 2.0551276 0.5814022 -3.6811452 3.7383666 1.5252413 -0.51820874 2.8635116 -0.078403875 -1.1697791 1.7295566 -1.3900158 0.077814534 4.4329815 -5.4350395 -2.9955509 -0.1987569 -2.041347 -1.4462742 3.7659817 -4.5065975 1.0911306 -2.6943722 3.277312 5.8196025 0.8392869 -1.2322303 -0.77685344 1.3101861 -0.26844087 0.78774714 -1.6733122 2.0258439 -0.3677594 -3.28179 -0.19401562 1.456239 -1.2258514 -0.45121828 3.3363914 0.18773478 -2.6903815 -0.40697157 -0.95371085 2.4398947 3.7143989 -1.4815264 -2.9654295 -1.8754163 1.0080545 -1.1415081 1.3869071 -2.812758 -0.93922114 -1.3703117 -2.151317 3.3748403 -3.4294128 -0.94193053 -2.4996915 0.7495251 -0.119145885 2.6133943 1.6022537 -4.1816373 1.229795 4.54593 6.2773733 -3.8794467 1.981686 3.7665963 0.1291359 -0.33792862 -6.6846085 -3.3838124 -4.654883 3.9308648 2.7622964 0.1432837 3.6946237 -0.7714211 2.1241608 -2.0999374 0.62643397 2.5889199 2.876553 -4.067562 3.5900493 -0.09610313 -0.3024488 1.5500486 0.21971913 3.0539393	Chloroneb is a dimethoxybenzene that is p-dimethoxybenzene which is substituted by chlorines at positions 2 and 5. A fungicide formerly used as a seed treatment, it is not approved for use in the European Union. It has a role as an antifungal agrochemical. It is a dimethoxybenzene, a dichlorobenzene and an aromatic fungicide.
44187	-2.1381896 8.122918 -7.8744597 -6.5483937 -2.136331 -10.127937 -11.210918 4.0977974 -3.7210138 4.47183 8.172251 -13.578212 0.50022495 11.519421 -0.80186665 -5.051365 6.789732 2.815051 -10.715105 9.951814 -6.7747903 -3.374994 -9.433152 -11.965554 -2.889605 -1.7275678 2.2461448 9.434238 -7.076719 -10.92961 0.6610254 -2.8076367 3.2248108 13.994351 5.1538496 7.068532 1.2082603 0.6535654 -0.40094426 3.343704 -4.7517 3.9364104 5.541079 3.195808 -9.16987 -0.7811712 12.408397 -6.8586864 -3.0406163 -0.8840962 13.733918 1.0112758 4.4074283 6.414497 -1.4119276 -0.47520676 0.016976796 -4.065272 -4.6786356 -4.301007 0.7236852 -7.6280317 -0.73966736 9.903753 -7.9602356 3.550368 1.376049 3.6150002 -6.724773 8.213735 1.8506035 3.597807 -8.653476 -5.2472596 -5.7237496 -4.9917326 -10.910932 7.286215 12.5783205 12.705511 -4.2925467 -8.82282 1.072402 11.195042 0.68128514 -1.2315253 4.06903 4.840457 19.476871 -11.314697 -9.659578 -4.6518216 -0.4658107 7.748677 -8.649434 6.7220283 1.8136462 -3.2476935 -7.9786215 4.2105894 2.6062696 -8.395272 -13.065083 -2.0060694 5.660336 -2.1634393 -1.161169 -2.7426226 -7.579472 13.612443 -3.3352213 -5.1352696 -11.9009495 -6.69279 10.309783 -6.750537 3.887356 5.834811 7.676843 11.447763 1.8444403 -6.443062 -10.18807 -0.66362536 12.793903 -10.3827915 21.947886 11.028147 1.5157372 8.616067 10.751342 3.5366137 -19.355822 11.988922 19.827944 0.5483825 3.2812374 -0.3668757 12.080674 11.224136 -2.1366124 -2.1474776 1.4084371 7.2802706 17.519886 -8.171826 -9.136516 15.905068 -9.941881 -0.34410822 9.979728 -4.884865 -14.100063 1.8105888 -2.8745067 -6.683788 8.294556 5.087438 6.8263936 -12.823183 -10.423648 -1.5094146 -20.547598 -2.5640707 2.5109205 -15.963854 26.679054 8.873535 -6.780749 -5.311276 -2.2333894 -3.3809612 18.046356 0.9800031 2.8908343 -3.9423037 10.0860815 10.681623 -7.6998696 4.7687473 8.348255 -1.4092437 -5.5757556 -3.3000891 6.448181 -4.070498 -5.917124 7.8939643 -1.7125746 1.7222772 19.637064 -0.96709937 4.9936333 -5.5261903 -6.6799326 0.32736266 1.2363981 -1.4709313 2.4422755 -0.7161987 2.3191218 -14.908288 0.068106346 7.3679514 -0.56522727 4.756977 8.566277 -7.466792 9.583776 5.24148 6.952492 5.354025 8.832368 12.378651 8.894408 9.239642 -5.3544993 1.0510583 -4.1434355 -0.6965725 7.463954 -11.655163 -10.729774 -4.0325913 -18.183628 -3.1530342 7.079211 -8.285385 -6.2997117 -2.7888103 2.78633 8.788723 -1.2178319 -5.9531493 0.66760856 5.8886647 -0.22599736 0.5721196 2.1307528 -1.0119134 1.797738 -12.630441 -8.7925625 -1.872597 -0.9147416 -6.0261197 10.41241 2.3530672 -8.093398 0.14055562 14.482623 11.54247 4.2830176 -2.1617055 -9.352051 2.7643824 10.75658 -8.09828 2.0221794 -12.163386 -0.68366563 -8.796583 -14.255846 2.766044 -8.274754 -2.582957 1.0418794 7.706548 8.748041 5.2068124 1.9574807 -1.8321753 5.2413354 15.763156 15.892149 -7.3248057 0.5421212 -0.11223635 -8.692418 -6.344668 -11.460733 -4.009617 -5.075228 7.791926 6.8569264 -2.6914937 3.5029771 2.0797274 3.379439 -1.5137079 10.207191 -2.49208 12.896538 -4.8759494 4.378892 -15.242145 3.3941178 4.39645 3.7118444 5.7062287	Cefoperazone is a semi-synthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance. It has a role as an antibacterial drug.
91825743	4.5836844 5.443657 -1.6932812 -4.6124434 -5.8664107 -8.686813 -5.917553 -0.84168684 1.8981844 8.431352 5.5717688 -9.9890785 -2.2435653 12.458203 2.302993 1.7276398 7.3137407 -4.6965356 -11.747885 7.2191987 -10.840269 -11.48427 -9.476842 -3.7842355 -11.133131 4.42065 1.874397 17.302927 -1.0600021 -7.709723 2.6003141 1.337065 -2.7395163 8.192844 13.932469 1.8415364 -3.0377533 4.9434023 -8.500033 1.9134448 -6.525653 0.7714946 10.689001 -1.0336432 -3.380168 -3.303845 4.0390186 -0.22013654 -1.769167 8.945264 7.0811925 -3.9548295 6.6055603 -1.3691096 4.5187616 5.8773265 3.1631112 7.903866 -1.4018154 -1.3138299 5.7823696 -11.091376 -0.652635 13.303994 -4.3033633 -2.3194544 4.3122525 5.3389916 1.3977312 -5.595831 -5.0313225 5.4638777 -8.421138 -1.0800731 3.5661469 -5.883989 -4.15015 10.667841 4.1411343 5.680099 -4.5089273 -1.650749 -0.5074741 7.980796 4.4467864 -9.063556 7.1400156 -3.3760986 15.093516 -4.81708 2.987268 -3.481022 -2.008695 1.9464818 -1.6617407 7.625999 -1.2074144 3.387859 -5.6401434 -1.4244004 2.1066985 -7.855713 -9.460387 -0.16155243 5.965004 3.3697693 -9.729725 -5.0480103 -5.7756796 8.331905 -9.990175 0.13372222 2.133636 -0.10812725 7.391252 -6.8519373 -1.1386888 1.3355376 7.185276 9.614407 5.4731264 3.9892461 -5.502657 -1.9821913 6.7893696 -13.280424 11.577159 7.7188315 -7.2488236 7.722974 6.7561707 1.8943427 -11.707666 1.9007974 9.914241 2.3538008 4.5440373 3.8618584 12.179234 6.637721 -8.726362 1.220035 0.74337196 5.5517464 3.2893364 -9.203786 -5.971704 5.4318094 -6.460688 1.0266354 -3.4775505 -3.7867627 -9.925848 4.6116424 5.3609476 -2.8589566 7.1217294 5.926967 8.619576 -4.1608353 -7.3694673 2.3735292 -6.5793815 -6.335597 -10.99948 -1.6846993 10.080344 1.8435459 -5.067756 -2.115334 -0.82127166 7.6963406 1.2804863 1.7378325 -3.6829157 -4.016515 2.50628 11.182582 -5.2941556 -1.8696114 -2.8333695 6.433807 -8.124663 0.38330945 7.077772 0.5186425 -0.9424208 0.030783221 4.5017033 5.362653 7.507841 9.064378 4.9826107 -7.5351667 3.8651621 1.878853 6.5364165 1.4852409 2.735591 3.4215648 3.9185402 1.1837592 7.887368 8.750917 5.0784664 5.435712 3.3447597 -1.0364921 2.8148527 5.930001 2.152763 -2.980876 -7.6269903 -5.624094 -0.4657465 4.8112946 0.5425006 -2.393348 0.5953078 -1.0401744 4.073004 -6.5654726 -4.4671946 1.8450339 -1.3283877 -8.187022 -5.877116 2.5536575 -1.2064221 7.73629 0.2431125 0.38508928 4.2526455 -2.481615 4.8864307 1.5120615 5.734075 0.6870406 -1.0934641 -9.077914 -7.8195314 -0.10972288 -2.469309 2.005433 -2.0949214 1.0867656 -2.763041 4.050988 -3.6626549 -5.8230987 4.7310543 2.2195418 -2.7596436 5.7332935 -0.011209473 7.617492 6.2896748 -4.4318566 -0.0739091 5.041556 -6.7262325 1.6985612 -5.3695836 1.1832824 -3.5129862 -1.8822953 3.909323 -2.2677739 6.5068536 -2.1987128 -0.45494348 -3.1834798 -6.2774324 5.7898145 11.008534 -0.43185905 -0.74351585 -1.5410442 0.079252064 -6.112408 -9.660612 -2.665642 0.9058265 2.6259966 4.210363 -7.9997826 -12.679682 -1.9756479 11.21315 4.5283976 3.817095 -0.9613749 15.538525 -3.5227804 -5.3712354 -15.480356 -0.26639307 -3.0900617 2.1385858 5.615618	4beta,24S-dihydroxycholesterol is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 4beta and 24S. It has a role as a human xenobiotic metabolite. It is an oxysterol, a 3beta-sterol, a cholestanoid, a 4-hydroxy steroid, a 24-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.
20843337	-3.3384337 2.625697 0.3622755 0.27145562 -1.272649 -12.676053 0.51324344 -1.4532421 4.5802636 3.9667172 1.6543179 -6.8582916 -4.068056 5.931236 5.210558 -2.724074 1.4060508 -6.1805797 -16.615934 8.244626 -6.1722784 -7.349057 -5.693256 -4.771915 -5.2501574 0.08310258 0.18994364 5.886776 -3.2812457 -5.212707 -1.4192772 -1.0982883 0.22673291 8.159605 9.73137 2.4302933 -5.07722 5.8904853 0.7145297 0.30147418 -5.113817 1.506651 0.16394727 3.971013 -4.6204734 -1.2533646 3.4648995 1.1048975 -1.5462857 12.545529 5.3018084 0.17138961 6.9472895 2.2771258 7.474782 2.2207751 -4.3397927 4.79462 -1.5889133 -2.826647 2.6659353 -6.912811 0.8826986 5.3897305 -6.403896 1.0447004 2.4043777 2.9631217 -1.4453671 -2.6666253 1.741783 3.0592687 -5.411582 0.39740917 -1.5553875 -4.96444 -11.188248 7.797841 0.7379763 5.0456653 -2.7765512 -3.5438766 -2.9175723 4.5517063 1.5199056 -2.0599961 2.037131 1.7348336 6.1355977 -1.685402 -1.2623448 -1.3695464 -2.0830994 3.4244802 0.6856505 -1.1437315 6.735453 0.36561218 -1.0183403 -0.13253154 1.2757248 1.0041468 -7.8207603 1.3813908 5.2476807 1.004265 -1.8358047 1.0001357 0.8016126 3.014964 -7.6124806 2.1317217 0.6694991 -2.9002256 4.971526 -3.759565 -0.68448555 3.5687847 3.7898784 7.4961653 5.252443 1.7149781 -6.2469544 -4.112012 4.0672045 -9.149096 10.741169 4.062115 -5.4378467 5.097494 2.5431495 0.60666835 -5.684428 9.062927 8.191165 0.14633146 3.2693734 -2.2670379 8.359215 6.3629446 -7.178231 0.7804092 1.057184 1.5853081 15.3946295 -3.536107 -6.5008373 8.086464 -6.3694854 0.8042562 5.1321588 -1.9435313 -3.7949135 1.8767295 1.1470523 2.8664954 7.3874207 4.2384205 9.725872 -2.8928723 -9.1234255 1.036679 -5.4192305 0.5913423 1.8541033 -2.116346 15.926236 4.540009 -5.566922 -1.2112432 4.4990544 7.54563 4.469636 0.10447997 -2.5042734 1.262372 9.243289 9.330212 -2.6632788 -3.464502 -4.163877 4.0106087 -4.5150204 0.4440148 1.2946335 0.65261114 0.3543131 -3.1997886 2.9297695 0.93281984 5.825178 5.4158697 3.0215647 2.7599063 -0.09622765 1.9062854 3.098896 1.7141927 1.8306503 -0.2052812 -1.1378096 -4.084331 5.627817 8.5312395 2.4791908 0.39451694 -0.7985166 -0.7071207 2.1746361 4.908265 -0.5520329 -1.2227778 -4.3774495 -0.9435091 -1.1150126 6.3907948 -1.9016421 1.0590733 1.8466545 -3.42462 -3.187292 -2.3151774 -1.266597 4.931851 -4.991149 -5.3672543 -4.051367 2.9680376 2.3873224 3.7260246 3.0248778 4.902664 1.0786669 1.8265091 -1.1291076 -0.24935415 5.982054 -0.08376019 -8.839988 -3.9735103 -1.5569605 -2.7272656 0.49524948 -0.6584342 2.4986436 1.8707496 3.601669 -6.404939 -3.2959523 -1.503334 1.8737773 3.6946442 -1.5357893 2.7369907 2.0405564 4.0117545 0.9279021 -8.008177 -3.4108121 1.9706256 -2.2749789 -3.5342174 -0.31932092 -0.46109658 -0.5166404 -3.320271 4.536312 4.077325 5.3305182 1.9059751 -0.51268685 -3.1616466 -0.11320223 6.5160155 10.413108 4.3274136 1.6088333 -2.4204316 4.66807 -0.9855268 -3.8402524 -2.3683023 -1.5799001 2.925509 9.680887 -6.1360555 -0.88700056 -1.3987784 9.062288 4.446252 6.9729624 -4.0238457 10.843916 -3.2196295 0.89398944 -8.05548 -1.6448925 -0.6504041 7.075689 2.0720959	Glucoputranjivin is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-methyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucoputranjivin(1-).
122198288	1.7281379 12.486354 -2.0002685 -10.383779 -0.65672433 -13.577109 -4.4673166 6.530979 -9.103966 7.1317 8.210818 -11.760051 1.9757689 0.278158 -1.0925345 -6.531905 5.3334026 2.8583164 -17.850622 9.609587 -9.916368 -11.878568 -6.083109 -16.100296 -7.0019007 10.113684 7.655189 13.939129 -7.3916035 -12.530577 -1.7941173 -7.5227118 0.48392916 14.726017 13.2006855 10.688433 -2.6120317 13.652425 -2.3908417 12.198537 -3.9749403 -5.142183 1.8626146 0.8153639 -17.7084 0.3082292 0.016538508 3.2555022 -4.748202 10.465654 11.547869 4.887791 7.5354724 9.097756 6.9567585 -3.0659726 3.7846587 1.3281834 0.4214906 -6.9517264 -0.43408605 -13.078724 5.632989 15.91922 -3.637833 1.8873309 5.507354 3.812646 2.5474775 -4.775892 4.813857 6.7120643 -10.324947 1.7614384 -3.000496 -0.7355179 -8.640365 6.9169407 2.7340765 6.3153334 -12.33376 -6.080439 0.68588626 12.403983 6.0738416 -6.52712 -2.0966578 3.8734846 13.282159 -7.6190286 0.95244014 5.067062 5.01357 4.707282 -2.8963773 2.1808612 -1.2248167 -2.5851104 -2.6042008 2.081473 5.9481425 1.8833902 -9.887187 -5.937683 -2.1034362 2.6783264 -6.131015 1.6432203 -0.39222732 12.516328 -10.676635 -3.6653273 -12.950898 -2.460356 0.83506906 -3.872684 -2.1545498 9.224614 6.6892366 13.038252 10.738819 2.6965985 -6.233648 -1.8955365 9.436094 -18.342651 17.300423 16.577763 -7.361479 8.616134 17.200565 -1.9116557 -8.672397 7.50597 14.230488 -4.3847747 1.4230688 2.8531919 22.337662 4.113142 -2.1069515 -1.2404929 3.7532887 13.321514 15.875821 -18.818802 -6.554367 13.009203 -11.682915 1.4476527 3.294498 -3.0983608 -13.567116 4.6952076 -3.555003 0.5167282 10.555478 11.374214 17.072176 -7.409323 -20.456263 5.424977 -5.5364337 -10.418716 5.4215055 -8.361764 16.750048 11.311169 -9.264028 4.1054897 -3.2718258 10.461049 3.135775 2.1913342 -1.9501916 -1.9963037 20.466515 12.314011 -13.670689 -13.10459 6.9777856 -1.3419225 -13.569087 4.345415 12.433483 6.7229156 -6.5580425 -2.5043557 8.485777 10.928427 10.49536 15.252196 3.0695622 -6.668249 -2.5238302 6.57111 8.211524 6.7952366 7.0547814 -1.2819029 -6.404877 -3.951285 4.286045 6.95462 1.5939025 -5.1595573 4.667099 -1.6813116 6.386376 2.077974 1.6420236 3.4700778 6.302017 -10.093193 7.549833 1.4429255 -9.380021 -6.9933558 7.2375746 -3.3027577 -1.501833 9.140081 -8.235687 9.42213 -21.404926 1.9465263 -9.462042 4.718045 -11.433869 7.675828 3.3951175 2.6901293 -7.546736 -7.280486 3.4281452 1.775177 12.540332 -1.7954627 -7.76222 -5.4596295 0.8034619 -2.640632 -1.0427502 -3.8045607 4.685673 -3.025047 -0.94955146 -3.5636704 -8.617676 6.344507 16.447672 3.9814804 -4.007805 6.2433124 -0.5216396 -3.943747 17.844532 -8.022374 -6.2506576 -4.265496 3.9668746 -11.71593 -5.6791997 -3.9877908 2.4636066 1.9512314 11.412015 -1.4406464 13.779846 -6.257325 -6.589481 -0.44002205 4.802966 7.51184 8.30123 7.8235483 -3.7164185 -2.1290295 1.462071 -7.6085916 -13.684291 3.1569335 0.017138615 2.8035395 12.363356 1.4367601 -1.4962125 -0.28030664 12.915645 3.7788143 14.442367 -3.392053 12.410856 -4.0916195 -0.092151076 -11.994007 6.2690635 -0.2802016 9.066247 6.225202	(R)-PGA2-S-glutathione conjugate is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin A2 (where the newly formed stereocentre at position 11 has R-configuration). It is a prostanoid, a glutathione conjugate and an organic sulfide. It derives from a prostaglandin A2. It is a conjugate acid of a (R)-PGA2-S-glutathione conjugate(2-).
8082	2.736987 1.7279694 -0.81292117 0.079398796 -1.9607725 2.3474646 -1.4570736 0.25023782 -2.5413837 0.8233497 1.3048097 -1.122974 -0.46188515 1.372669 -1.693392 1.9616933 2.9279165 0.91887164 0.84109473 1.0662082 -1.9583999 1.5833199 -1.9865795 -0.9121339 -1.2648965 0.76710796 0.26387417 2.2949057 -0.19634332 0.9667876 1.0913856 1.5074042 0.9717463 1.5525513 2.3291335 -1.454078 -0.02863884 -1.1341373 0.09877474 -0.7025522 -2.0103729 0.08039646 2.1806579 -0.05101652 0.4845024 0.84936607 0.6838162 -1.2182132 -1.3195367 -0.1478675 0.7943022 -0.100808375 -0.7574625 -0.3770196 -0.70983464 1.8905499 0.87770236 1.4677215 -2.1087258 0.15645334 1.7146274 -0.7874317 -0.64970565 1.8319168 0.5989717 0.5648687 -0.8742676 1.9571918 0.89658326 -2.0448606 -0.5281062 1.8481548 -0.08057912 -2.1603892 1.539521 -1.2452685 0.5808797 3.7787662 2.1815567 0.9961541 -1.7322792 -1.8234051 -0.48865515 2.6886966 2.4264164 -1.9962204 0.57635754 -1.6052741 5.1792974 -2.225617 0.5253232 -1.1868608 -1.391941 1.5952338 -2.0041175 3.5140314 -2.0547266 -1.3488699 -1.4502808 0.58000016 0.65236825 -3.6333885 -2.635922 -1.0217754 2.2416656 0.42105353 -1.9665964 -0.96268076 -1.5263485 2.2296205 -0.68103755 -0.14250998 1.1164167 0.66511005 2.795565 -2.618362 -0.4157622 -0.43899554 1.9528105 2.0297837 -1.1234353 0.6463718 -2.6245341 -1.3492554 2.5537422 -2.433459 3.1329737 0.2789885 1.1711559 2.6072464 0.8262413 1.217734 -4.7226486 3.0893862 3.4187238 0.54787403 2.1685698 -0.06175212 0.61251485 2.1539915 0.19709738 -0.76368207 1.3493526 3.1005833 -0.039265946 -0.07172876 -1.8144562 3.3330736 0.32698306 1.4360806 -2.0850372 0.75395846 -1.0831403 -0.6317488 -0.3260758 -1.7609937 1.2139013 0.15228435 1.160521 -1.4567612 -0.6137073 -0.57700604 -4.5742598 -1.0913917 -1.9960748 -2.1986265 2.3048089 1.3923782 0.66045344 -1.1889637 -2.7778401 -0.48183015 1.1806674 -1.4204096 0.0068768263 0.14233367 -2.3933012 1.5320694 -0.990124 0.96898526 0.93969786 0.3160709 -1.234385 1.3926606 2.608322 -1.0194745 1.4274259 -0.47000286 -1.2720294 0.464437 2.468486 1.9413022 2.8222 -1.7688204 -2.494544 0.5673246 0.21836911 -0.9342089 -0.42531675 0.7073952 2.4256606 -0.085498616 1.261118 1.5146223 1.1869767 2.3520415 0.4786927 0.3785329 -1.5314139 3.189805 1.211676 -0.6124853 -0.3796662 0.7582904 3.2548156 -0.26231843 0.6895817 -3.719507 -1.6300602 1.2181456 2.772633 -1.3234261 -1.2967868 -2.889498 -0.15386257 -1.5728112 -0.27140436 -1.5196183 -1.0239869 0.6491247 -3.3946407 -1.2147995 1.3994697 0.1857558 0.36613646 1.8221381 -0.25542098 1.0407951 0.79546344 -1.3200717 -0.3967651 -2.9265313 -2.7190728 0.9932539 -2.9363453 -0.042902052 2.2320197 1.3009992 -1.4713504 0.7263907 1.8345517 1.1073556 2.1907167 0.2227655 -1.6110685 2.1901226 1.9023199 -3.2815325 0.32723227 -2.1463733 -4.039378 1.4620911 -1.6644979 1.2377651 -3.4331217 -1.437976 -0.79567397 -1.1618574 2.9550676 2.397293 0.08598399 0.45780513 -0.96782875 0.99349356 2.19127 -2.8737278 -2.2396722 -1.6971285 -2.0500627 -1.9693334 -2.9139516 -2.296153 -2.702356 0.2985505 0.22127658 -2.820413 -1.0382694 -1.9178171 1.2047826 0.38860148 0.25384423 -0.8287266 1.5865066 0.8618102 -0.13785878 -1.9010242 0.490542 -1.1732264 -1.4700255 1.1547201	Piperidine is an azacycloalkane that is cyclohexane in which one of the carbons is replaced by a nitrogen. It is a metabolite of cadaverine, a polyamine found in the human intestine. It has a role as a reagent, a protic solvent, a base, a catalyst, a plant metabolite, a human metabolite and a non-polar solvent. It is a saturated organic heteromonocyclic parent, an azacycloalkane, a secondary amine and a member of piperidines. It is a conjugate base of a piperidinium.
5283852	4.849099 6.1734433 -1.3560815 -3.2191195 -3.9305599 -9.863906 -3.2867434 -0.005794859 2.9147546 8.925264 4.638666 -8.907915 -3.2239995 9.529559 1.6175141 0.60024863 9.783701 -4.373922 -12.64804 7.138759 -8.366109 -10.194039 -9.154468 -3.2439122 -10.698836 4.446239 3.011932 15.418148 -0.84181637 -7.998811 1.1712415 2.4623175 -1.2100673 8.627117 13.545991 0.41423717 -2.6638057 6.2230797 -5.0755844 2.4731185 -8.156519 0.8015772 9.149384 -0.17991279 -4.5641036 -1.7991614 2.8285177 0.6747391 -1.8934205 9.2230425 5.7627583 -3.0984838 7.065133 -1.6130205 5.375871 5.3299513 0.279745 7.7670217 -0.9676134 -1.0706437 6.815003 -9.892298 -1.3196354 10.929921 -5.4325433 -1.8570919 3.5718465 5.2444043 2.4444711 -6.0183864 -4.3766465 4.3566117 -7.7766004 0.49725512 3.638933 -7.098848 -5.313772 9.1684265 3.0925376 3.777518 -4.3743644 -3.6920156 -2.771418 8.4613495 3.2499814 -7.7665954 6.7312303 -2.6499834 12.283523 -4.98539 4.077934 -1.702801 -2.641255 2.8459969 -2.3771524 4.571274 0.4377442 1.5969398 -3.6639836 -2.75665 3.1404555 -7.5752563 -11.053586 0.54604506 6.3793497 4.92302 -8.661246 -4.92666 -5.6967688 8.490699 -9.608608 3.5189536 5.5325613 -0.9709803 7.7640615 -7.734245 -0.41825283 1.9829428 6.7810397 9.090887 5.327202 3.4944897 -6.050975 -2.7896547 5.9205446 -12.713647 11.752596 6.330271 -7.7688603 8.066077 4.370295 2.2737763 -10.65966 3.4252095 10.688598 1.7699457 6.5291657 3.0624309 12.616685 7.9943805 -8.264934 2.2041674 2.4927697 5.248941 4.7652016 -6.4180403 -8.224255 7.7256055 -7.128106 1.3270797 -1.2793851 -1.817239 -8.363641 3.2129261 5.0229526 -1.7473001 10.152969 6.186419 10.465197 -3.797497 -11.018214 2.4469032 -7.362326 -4.737354 -10.867522 -3.5995748 13.685262 3.4649842 -6.717055 -2.3319137 -0.34073094 5.978089 2.826256 2.3648815 -3.5021403 -3.014485 3.318554 11.68953 -4.209623 0.24030384 -4.1270514 5.379022 -8.47399 0.7408351 5.756173 0.43361884 0.26827994 -2.7656932 3.9095986 4.338749 9.003319 8.840479 5.482254 -5.9888105 2.2417288 4.1768804 7.3025885 2.1624835 3.8786025 3.7620916 3.347266 2.1160247 7.161647 8.977868 4.7301626 4.4492917 3.019877 0.2830745 2.6720238 7.098944 1.2521695 -2.0088866 -7.022791 -6.951641 1.0879209 3.359119 0.05174309 -3.7728882 1.500045 -1.3464055 3.73126 -5.7957354 -4.6175222 3.378658 -1.0153499 -8.357076 -7.089358 2.553441 -1.1400869 7.599315 0.31486836 -1.3715689 2.9838178 0.616218 1.6489813 3.2762175 6.96517 0.799385 -2.7392564 -8.588253 -6.979558 -1.5116935 -4.2957807 2.2547278 -2.795105 -0.18594871 -1.8391751 3.728345 -3.3943923 -5.7013946 5.5895243 1.2638026 -4.611219 5.4888 1.3989966 9.142723 6.0572224 -6.3764205 -1.6377468 3.9913101 -6.3674936 0.30672324 -3.323307 0.5102644 -3.6084054 -2.6620333 3.504147 -2.7658725 6.877829 -1.8828354 -3.017557 -2.1117306 -2.9963238 5.805419 10.482722 2.3459823 -2.1959724 -3.757149 -1.1559713 -5.9984746 -7.9292026 -3.2421863 2.6717186 -0.66491014 2.820763 -8.742855 -12.161849 -3.5141442 11.76942 4.482918 3.7120237 -2.7692423 14.572029 -1.29197 -4.0113444 -13.791324 0.9240189 -3.4052222 4.755647 5.2290206	Alpha-muricholic acid is a member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have beta- and alpha- configuration respectively. It is a member of muricholic acids, a 6beta-hydroxy steroid and a 7alpha-hydroxy steroid. It is a conjugate acid of an alpha-muricholate.
5459967	0.3134318 1.8530898 0.95787746 -3.634174 -2.095244 -4.853879 -0.254655 2.8502445 -2.3144403 2.266422 3.431631 -2.537687 0.19012505 -1.0776447 -1.625627 -3.458804 -0.08893111 -0.7363026 -2.9001968 1.2790561 -4.907462 -4.3706236 -3.066538 -3.5500965 -1.871657 1.6856496 3.0241933 2.5189362 -1.040309 -4.3754554 -2.2306287 -4.2959933 0.3758168 3.0998242 3.3899314 3.0316558 0.5829644 2.8079414 0.18232544 6.4790587 -2.0767992 -2.422176 0.79177815 0.20288578 -3.6960332 1.7765043 0.5680889 0.2770413 -2.2981863 2.0188932 4.7954583 0.47320879 2.5813773 2.6314187 3.151751 0.59393287 1.3846112 -0.7201221 -1.5049623 0.46364602 0.78997666 -0.91963905 1.4546916 1.3807005 -2.3642907 2.7308843 2.6372893 0.84198534 2.2555764 -2.3464582 2.135327 3.0888734 -3.790906 -0.74745864 -3.8724763 -0.4568319 -2.7741523 -0.6098164 -0.36259204 2.5654671 -3.7437685 -4.0961967 -0.9072577 1.2348845 1.8110161 -2.1014986 -1.5772913 3.076995 -0.007505767 1.1183532 -1.3436621 2.0432763 -0.516695 1.990606 -2.179036 0.6807498 0.65958804 -1.1081672 -1.8611002 -0.28490698 1.925112 -0.14510696 -2.5074525 -2.8262777 -2.3357472 -0.9143875 -1.36999 -1.4662465 0.6640599 1.740614 -3.2656176 -1.7699136 -3.1703238 0.36351594 0.90783525 -1.0456475 1.8440713 1.1236694 1.8256279 2.3602095 3.8207576 -0.87930346 -1.5306342 -1.79891 0.521394 -3.584034 4.6582875 4.2889113 -1.0958549 -0.060892776 4.141208 -0.25799868 -3.3736207 2.441056 1.8077347 0.19444214 0.1163347 -2.2186103 6.7176166 0.025729716 0.38326302 -0.88841224 0.5870116 4.8996706 4.083139 -4.1155663 0.016647656 2.81862 -1.3015702 -0.028590694 0.7204747 0.23885657 -3.8730085 -0.55486774 0.6778662 -0.55132973 4.075752 0.7798297 3.0305824 -0.7487499 -6.159156 2.344581 -0.7353332 -3.255809 1.6585715 -4.282175 3.1076765 2.545651 -3.4466553 0.7335886 -0.42003572 2.7785952 0.56555784 0.6665691 0.32403186 -1.9410042 4.1709013 3.2205033 -1.596055 -5.693481 4.038782 -0.88596076 -2.627505 2.1569881 1.2247275 -0.6796514 -2.6110039 1.0401591 1.344327 2.4533563 4.405072 4.745412 0.86575466 -0.5441311 -3.3437312 1.1408855 1.9861461 1.5542709 0.46192357 -1.0900731 -4.2954807 -1.1636913 1.9328145 4.1193695 -0.69587207 -1.0377195 2.232341 1.8183266 2.7231722 2.1325643 -0.8789577 -0.27719504 0.27673423 -1.6260288 2.045425 -1.0082153 -3.1143699 -2.191059 1.4640838 0.29674062 0.0144211985 2.342545 -3.3533585 2.1016705 -4.599125 0.07091901 -0.046267137 1.110928 -3.5156932 1.4024565 -0.8473816 0.936062 -3.2361856 -1.1868938 1.9773647 -0.3818647 3.1664627 -2.1991076 -0.7764207 0.5673292 1.958859 0.24887699 -1.0628633 -1.7994115 2.4757628 -1.5723374 -0.4841283 1.6132967 -2.4746974 1.0866563 4.12156 1.8323573 -0.1565373 2.5209882 -1.0727066 -0.7158917 4.5004196 -2.4158075 0.98613405 -1.0479788 1.7619395 -2.8146884 0.27259952 -1.4593788 -0.5291647 1.5605441 1.6808817 0.8647749 4.034666 -1.3314011 -1.5247239 0.550238 4.058512 3.8484643 2.5429049 0.22904117 2.5263422 0.3260361 -1.4666557 -0.9903015 -4.0440927 0.1434324 -1.7241675 -0.2969274 3.7019126 -0.3341304 0.3837639 -0.6769962 2.007823 0.4455886 6.4038897 0.66233665 2.3884146 -1.8629358 -1.3329575 -2.3738668 -0.7344134 0.42312217 3.9140682 1.0977954	N-formyl-L-glutamate(2-) is a doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-glutamic acid. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It derives from a L-glutamate(2-). It is a conjugate base of a N-formyl-L-glutamic acid.
72375	-6.8108106 13.409635 -13.270878 -4.8879066 8.201061 -24.937023 -18.879995 8.325024 -12.905645 13.049511 17.30058 -17.271757 0.7926512 15.552086 17.316006 -7.9442377 1.7225778 1.8636878 -23.76312 10.119924 -18.83146 -6.277972 0.9335952 -13.184634 7.0895586 -3.3277667 -2.4885283 15.603157 -10.904573 -13.691838 -7.4889503 -1.825269 5.3213425 12.203587 -4.9445276 15.184147 2.796543 9.772242 0.3449245 -2.5254567 -5.6982207 7.1286497 10.1282835 -5.841607 -7.4493303 -6.8301797 23.543694 -12.984029 -11.964701 15.324893 16.724443 6.723816 15.61971 9.04496 -4.037551 1.6780913 -14.329458 -7.2923684 -13.188297 -1.9546187 11.7338705 0.2829387 -2.7310653 -4.5376353 -9.972929 7.9156766 1.7843734 2.6695247 -3.8209598 6.0714436 5.739529 0.6329518 -3.2956483 4.9597893 -6.430107 -6.457681 -12.889353 13.201427 21.23133 20.13164 10.728296 -13.082464 0.22501723 3.2677538 -5.1278253 -6.2894607 -1.4659702 -1.2718418 16.567713 -3.2875352 -0.28966087 -16.519747 -6.910334 5.044534 6.3123593 4.76611 10.01868 -8.345978 -20.521065 3.4911199 -17.540924 -5.4819217 -18.254656 -2.0856392 13.313263 -0.32007557 -4.04574 -14.061754 5.5638304 8.047659 -24.074692 -6.864514 -6.407343 -8.990173 13.4143 -5.0783696 15.014557 6.385045 -4.7373843 21.557587 6.728079 -7.052905 -13.103187 -12.577338 23.931314 -8.649687 13.936611 10.746072 -0.41330093 8.228476 15.222199 1.2691019 -12.942988 5.7708063 7.6844096 4.8010726 -2.3691978 -18.015928 -0.04332343 10.257142 -7.7039638 -4.058584 4.425383 3.926648 27.420477 -8.833569 -9.800823 5.835853 -13.615041 0.9884148 26.999105 -22.745451 -16.289576 0.5629889 -6.1535425 -3.840764 8.063003 -3.4154077 1.0746428 -11.317227 2.825106 -4.0342493 -15.351164 0.7376095 17.254383 -7.283039 22.04221 6.3356256 -14.653108 -12.153174 5.017184 -3.3827312 16.581923 -2.4929523 9.896669 -5.3663645 16.019697 2.656302 -14.962637 1.8627362 18.521133 9.026267 -12.709801 -4.556363 8.911938 7.145284 -18.15436 8.624424 -2.0473447 0.13504125 22.080698 -3.2706459 2.4468699 -0.5201897 -13.84573 -8.705803 13.945526 3.4652617 -1.8498547 -4.911457 -3.3176348 -37.561836 6.518594 9.10169 5.447086 10.696211 1.4889579 -5.0221105 18.61191 12.236484 -11.798057 24.931711 4.9067307 5.700515 14.389009 4.4029627 -6.374844 5.876523 -5.6904 -12.717853 3.045716 -23.505402 -22.094791 -6.143124 -11.819309 -0.65022445 18.917824 -3.2820992 11.521016 -3.5833979 3.3958335 30.313854 5.494864 -7.407063 -7.452983 2.866367 -3.302977 1.9838706 -0.64038754 -7.0587654 0.9145775 -12.150237 -8.001721 2.7797208 -11.752481 -6.4140496 17.745953 -4.8586307 -13.085827 6.187275 1.8048017 20.088924 14.233077 1.3170213 -16.48542 -0.24954556 9.556945 -5.042332 0.96173894 -16.073715 -0.8038732 -7.2028785 -8.245082 11.453143 -18.766464 -7.101957 -4.079193 5.5762525 -0.83815545 14.90388 4.998332 -3.9439182 -0.5169091 21.453848 27.546982 -14.740829 8.278505 13.600737 10.710493 -1.2344112 -21.678555 -20.59205 -7.003691 24.604172 17.979952 -11.595395 13.950453 -2.775426 16.36864 -0.20878154 7.256074 -1.9931995 18.968992 -6.1460476 2.9720244 -6.895091 6.535802 4.078089 6.616934 11.373262	Methyl blue free acid is an arenesulfonic acid, the disodium salt of which is the histological dye 'methyl blue' (used for staining collagen in Masson's trichrome and Mallory's method for connective tissue). It is an arenesulfonic acid, an imine, an aromatic amine and a secondary amino compound. It is a conjugate acid of a methyl blue(2-).
146014742	-0.857733 25.820887 3.339137 -5.0100417 9.928518 -36.653214 -2.409532 3.5480173 15.803233 13.306135 -1.0879922 -17.628212 -22.847538 10.839108 4.552333 -13.104339 8.82796 -8.348077 -62.422493 27.524584 -21.881266 -35.496468 -27.065378 -27.16118 -27.04647 20.90753 2.899608 25.302776 -8.807083 -17.200665 2.1337276 -4.8428783 7.8738437 32.877556 46.509476 -0.07302318 -21.491909 42.880566 -8.828924 2.8930383 -29.535751 -0.3558224 -4.667128 1.3558062 -22.506054 -2.0812194 -3.0987775 14.673674 -5.4131107 49.513752 19.053642 -8.407823 25.295795 3.2309096 30.46522 -3.8548536 -5.9290886 14.835099 -10.229074 -14.455282 3.6260376 -20.29106 6.7483306 26.342047 -7.2557626 -3.965183 10.997695 7.0824986 -0.30172575 -12.529882 2.4824693 21.560587 -27.4189 10.405539 -2.1468387 -14.146683 -39.350063 34.883083 1.2749331 11.010489 -27.31515 -22.786545 -10.95044 9.857187 12.782977 -5.585705 19.444792 15.268155 43.633923 -15.9065075 -5.6603856 3.6708887 0.60812503 8.753276 -12.321778 -12.640817 17.265942 -4.5850477 6.4937496 4.6064796 30.396225 2.4814615 -32.423786 -5.071943 17.629997 10.212927 7.2759123 -4.399828 3.0875742 34.518604 -28.042027 14.377444 -9.518193 -1.0626435 41.581833 -20.739128 -6.530643 7.5267434 19.09558 34.01732 33.012184 3.976049 -45.112103 -7.085227 19.750822 -68.8514 58.37893 22.583063 -24.6653 31.504463 24.46092 -10.977038 -28.304962 49.132473 59.938023 10.741105 14.487588 -2.1113079 45.807453 31.375769 -25.2148 2.2959085 9.708728 17.139431 60.525837 -27.90637 -24.020878 57.64358 -41.02522 11.14943 27.837122 14.318845 -15.198202 6.015067 -14.97842 21.376574 54.72731 36.11691 56.417515 -17.698038 -49.41696 -3.843208 -35.072754 -6.0302625 26.752005 -11.152219 68.89317 24.587442 -28.551748 7.620555 22.083672 29.064957 20.564907 -15.89246 -6.8528767 -6.214403 44.123135 32.44914 -19.606337 -22.129372 -21.927067 6.331724 -26.619473 -7.5913124 15.164758 -0.7102827 10.185761 -16.093006 17.360125 1.863471 21.632528 27.727318 2.1768801 16.02793 -6.3862624 16.172865 1.1946061 10.747246 7.4508266 5.956128 -13.583274 -12.108711 19.575777 37.081894 17.966757 -9.398039 -10.742554 2.7116601 -8.800283 21.564867 -2.7134678 -9.337925 -11.2202 -22.569304 -6.0592427 24.054186 -11.203559 2.8220527 13.173872 -11.394299 -0.9497395 -1.1673611 -5.916274 23.523052 -34.781788 -25.94057 -27.878855 0.4108538 4.940839 12.286589 -2.3372827 9.952617 -0.4511236 -4.074292 -4.6156116 8.465557 41.3932 0.96425486 -28.746784 -9.331531 5.328915 -7.807578 1.867593 -7.760475 20.078894 1.3420407 10.402301 -19.12732 -5.053158 5.1128426 17.125284 7.0159593 -8.644448 15.022257 10.144626 19.420698 11.033076 -50.128613 -14.21246 -1.3118706 -13.338878 -22.913977 0.3370033 -10.992771 22.43903 -16.240282 17.778057 14.045385 25.022854 -9.405155 -6.8320723 3.212704 11.438497 -2.1181357 42.964146 38.4788 -5.7241807 -29.327618 15.375258 10.8222065 1.8846625 -17.708563 -2.5851305 -6.026337 34.77501 -21.600563 -10.756093 -6.1509924 33.62877 8.353071 13.739109 -15.435732 45.68411 -0.49037665 23.751255 -40.851856 1.3457159 -3.0818188 18.739122 15.1473465	N-(3-{[alpha-D-GalN-(1->4)-alpha-D-GalN-(1->4)-alpha-D-GalN-(1->4)-alpha-D-GalN-(1->4)-alpha-D-GalN-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a pentasaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a pentasaccharide derivative and a member of biotins.
90658253	2.2997446 8.622364 -2.5278127 -5.001685 -3.9500883 -10.642727 -3.026314 0.30160356 2.996577 3.6190693 9.843867 -8.348088 -3.549045 14.769918 6.182821 0.8071371 11.8382225 1.190558 -19.249985 8.252905 -4.312028 -12.853597 -3.8359392 -3.732543 -1.5128912 -0.51096916 -0.43031207 13.286996 -0.74578804 -5.114681 1.3477991 -2.7864635 1.5455885 8.900264 10.528055 1.8592188 -3.361719 7.4745007 -1.1526064 -4.5886016 -5.3429356 1.250116 1.2629316 -9.179285 1.5189093 -1.5888551 6.5296254 -2.6642654 1.1952672 12.537748 9.600921 -4.0706844 6.5592556 4.935414 2.1939478 5.359547 -9.375918 0.25344908 -6.8128796 -1.7125604 -0.0657898 -3.739222 -4.254408 9.8638115 -4.239696 -2.8752494 3.175602 7.7676654 -3.6758735 4.3584175 1.1635636 -1.4703296 -6.4578238 0.32793933 0.03936777 -7.255746 -11.578825 15.821973 10.870389 12.317941 -5.7115417 -5.9307923 -1.877778 5.4732146 0.91017544 -5.218119 3.4773703 -6.7069974 13.754306 -5.481016 1.1333071 -1.6543413 -4.540624 0.6294911 -3.3573895 6.352827 2.5104735 2.6746497 -3.363439 -2.4110186 5.2662735 -12.074615 -15.068863 -1.7355193 12.035501 2.4538329 -2.3281739 -4.975338 -2.0823534 1.6168653 -8.289061 -0.964957 1.6297065 -0.47618702 15.078201 -7.224057 0.48691726 -2.3355136 7.7253647 9.125104 7.5503078 2.7297196 -11.465839 -2.507208 12.664689 -13.679523 12.371101 5.4428515 -7.79259 5.826175 4.2326 1.7868454 -16.723156 5.680134 18.952168 7.691722 4.0121684 -3.0353947 8.885359 15.039976 -6.815642 -2.966489 -4.236692 4.665298 12.301449 -5.203614 -7.3045187 7.674296 -11.48911 2.223745 9.159478 0.56648743 -21.507809 3.6234343 -3.1558735 2.4513495 13.526164 4.8920727 0.98174953 -8.880658 -8.6309595 2.0698519 -6.383336 -2.0188808 5.283269 -6.309698 21.053621 8.460072 -8.870549 -6.9757476 0.2618839 6.824835 7.0138836 -4.632174 -2.711801 -0.8684882 7.124724 4.982479 -2.4009607 4.9523964 -1.8462206 -0.31870064 -11.414441 -3.1472023 2.4113002 -6.273185 -7.081006 4.041754 2.0703592 1.2074326 3.563463 6.90435 1.0125179 0.96693456 -7.365276 0.60258347 5.8259463 -4.0414224 0.3078643 3.0620675 3.4219317 -8.967555 4.9271502 9.123885 4.8070765 1.1506506 -0.0429547 -2.349671 5.214724 5.7348785 0.6020568 7.0977745 -3.1444826 -3.2018795 1.8807542 2.2779827 1.6265467 3.446902 -0.22067818 -3.038991 1.2803957 -8.214338 -0.7081699 2.9473732 -8.052327 -7.538085 0.48811215 -4.8440895 3.4494264 -2.586602 6.3770385 6.6499586 5.006361 -0.71683884 -3.0873904 1.3258288 0.32844126 -1.2758453 -3.0999146 -8.235904 -2.0905464 -8.85143 -7.7736845 -0.45509088 2.0318332 -4.247211 2.2212017 -0.9785266 -2.1891522 -2.536067 3.968074 6.3162093 1.1867856 4.013953 1.7138833 1.7276498 4.272764 -12.435385 2.7293246 -2.3040035 -4.030877 -7.2078166 -7.1013803 0.22537437 -4.4273543 -0.40048733 5.4279423 2.2023976 6.573028 3.5001879 5.252057 -3.1450348 -0.2803267 11.4017935 13.356472 1.0536803 4.5963974 2.3022847 2.795418 -2.76047 -13.420963 -10.037936 -6.9854026 8.136064 8.5159235 -11.100232 -1.6222415 -2.399559 13.190475 3.4507313 0.123113304 -3.5503154 15.876208 -1.9638981 1.1990464 -12.762377 4.7587194 -4.5130506 5.146832 8.848455	13-deoxycarminomycin(1+) is an anthracyline cation that is the conjugate acid of 13-deoxycarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3 It is a conjugate acid of a 13-deoxycarminomycin.
3724	-2.17718 13.011487 2.161879 -29.538116 -5.303977 -16.602644 -0.24355541 15.57111 -11.47346 5.3140883 15.345007 -15.309951 -3.0227418 -0.35712707 6.6260686 -12.158203 2.1149607 -2.9739068 -33.842186 19.856703 -17.223654 -28.61689 -13.137194 -21.771992 -0.91274506 5.500626 14.131388 11.270778 -1.0747766 -16.861126 9.194715 -12.223107 -6.5700903 12.338037 9.211902 19.799425 1.7519358 20.751774 -1.4387275 11.884589 -12.854332 -7.208188 -10.82896 -10.562974 1.127906 8.887968 8.6950655 -1.7038108 -8.389296 25.44746 22.04752 9.597309 9.945711 15.608846 8.607151 0.33678758 13.366243 5.4072194 -5.5414104 -9.514228 2.9904943 -14.086421 13.4637 9.844165 -7.3375053 10.96076 14.573477 -4.8024025 -5.683739 11.0031395 7.7566004 2.5477884 -24.547043 0.52780706 -19.064001 -3.602585 -7.603503 4.7234035 20.541523 17.493576 -21.667902 -6.209718 -3.30338 4.804587 19.213255 -10.720859 10.381759 12.316656 24.31707 4.5568385 -6.8652897 3.2710667 -6.5366635 9.642803 -0.118943274 12.841115 6.4646244 1.1055962 -4.199692 7.4573307 21.161919 -8.834531 -18.92862 -13.95923 -4.3771143 -7.37467 -8.230675 9.316517 -1.6334051 6.8302712 -11.626793 -7.030999 -18.156963 3.2169964 9.098973 -6.4008007 0.7229555 17.997633 -2.5047426 17.98228 12.222117 -2.8006625 -13.207369 -1.0815402 6.869033 -16.576412 18.963722 17.89714 -11.673919 8.921267 28.545412 1.325352 -32.41547 24.843632 25.156548 1.4044323 -6.991328 -10.427421 36.4138 8.269732 -15.849929 -8.676068 -10.631839 10.453466 26.2509 -37.36077 -0.021563634 17.544428 -15.915071 3.3133433 8.0646305 -2.056789 -26.40334 11.63034 -4.395619 -5.771969 28.195723 11.124773 6.9336324 -10.983906 -16.538029 -2.316228 -13.223352 -12.99842 18.993637 -13.115291 30.133072 13.47946 -10.413755 4.919599 2.183306 11.321143 18.034473 -6.989262 -5.011757 -0.8147929 29.461884 17.284653 -21.951664 -15.591438 9.505198 -5.4183173 -14.854078 11.570947 4.7956543 -0.103137136 -8.30975 20.82463 3.5129611 5.2008076 9.086184 14.273422 -1.383802 1.1377496 -8.211222 -5.2012258 8.186925 4.158293 3.939263 0.74010736 -5.583762 -20.747976 6.277392 12.31027 -5.028383 -11.334991 0.7448969 3.9208195 3.098239 10.766467 5.2122364 13.098872 9.467402 8.194108 7.2073274 2.7711735 -16.717611 7.934746 7.173768 -0.5431646 2.854824 10.81925 -12.299174 17.65648 -25.913298 -0.5594543 10.550638 8.573028 -0.45141304 2.04253 4.151175 15.554905 -10.072811 -12.567483 10.513943 -0.65481573 3.80789 0.35568553 -11.219723 -1.6570699 8.532652 2.083226 -3.1264658 -13.167488 23.822626 0.1484562 0.51763505 -0.6535134 -13.7878275 10.708148 12.904434 14.169514 11.779805 9.702506 -16.674433 -12.991861 16.457615 -14.947799 13.740389 -2.8908694 0.5756155 -20.181145 12.047535 -5.0216856 3.343841 9.077489 14.424258 6.946159 19.71077 -4.456642 7.8287625 0.57444286 0.17867127 9.715205 25.076008 -0.83888704 -5.852845 -4.405736 5.5195885 1.882892 -18.25503 -0.15265054 -7.6318126 6.410519 24.593773 -5.7852297 7.2944965 8.900096 13.772634 -2.24067 17.821743 -10.923025 18.678648 -16.002087 -0.71513534 -30.197273 4.287153 9.188599 19.989477 13.408297	Iodixanol is a dimeric, non-ionic, water-soluble, radiographic contrast agent, used particularly in coronary angiography. It has a role as a radioopaque medium.
71296222	6.401478 13.149934 5.79271 -13.815973 4.164652 -12.736861 -5.4786673 12.505897 -7.6116033 6.50557 13.447347 -15.0424795 1.3665076 -6.7794037 -3.6982403 -8.15284 -2.4964483 10.935012 -20.007948 0.35501418 -12.795979 -7.8870625 -0.3598907 -23.912521 -7.0083947 13.060943 0.31962994 16.006273 -12.349258 -11.847932 1.9894314 -10.3569565 -4.3851953 11.484626 14.595081 11.201791 -9.191632 27.869291 -4.2731366 12.369518 -7.2970366 -14.774491 -2.688282 -8.286476 -19.990498 -0.48369634 -3.6637452 7.539446 -2.1030958 12.712487 16.881668 7.2484913 11.556735 10.401567 11.873368 -14.590401 3.8857453 -2.7855287 -2.50012 -7.1176925 -3.118349 -21.871277 4.543646 24.717691 10.683978 1.2707925 1.4674538 -4.171085 9.599441 -1.7695231 -1.2047747 -0.67345595 -11.006202 12.374327 -5.2851143 1.2197547 -5.4260473 12.345484 3.0276506 4.890079 -13.409388 -4.80138 0.100410864 11.534842 4.3113823 -0.8109253 10.659576 10.132898 25.402096 -11.737519 4.4850845 11.330487 10.259782 -2.445622 -0.28503555 -0.4823755 7.2255363 -1.8783097 12.315317 13.655048 12.960699 9.907483 -10.640405 -2.5356421 -18.565666 7.17562 3.6397982 1.4430875 6.2116666 19.089102 -9.202014 7.7120357 -16.128588 -2.5554914 5.5701556 0.691735 -5.522207 5.964863 12.751949 15.8067665 23.253532 6.87327 -17.65029 -2.0937598 8.718332 -29.112137 16.863459 22.99315 3.8938732 14.387009 21.856804 -11.497988 -9.8989105 11.078829 16.837198 -3.9184833 9.260056 6.95178 28.05542 0.8835138 -13.512193 0.47884735 -1.2948164 9.674628 25.070833 -30.467106 -7.749266 24.550737 -16.880342 4.140888 8.803718 2.1449666 -15.224107 4.09367 -9.957961 8.561389 14.391369 23.865498 30.574602 -2.751358 -20.94797 3.4535286 -13.647216 -14.802435 15.541147 0.2005004 16.115509 16.923216 -12.904639 15.254903 11.024272 18.791523 -1.8839085 0.20381686 -6.517328 -2.617403 29.69398 11.843941 -21.163979 -25.570717 1.6686629 2.7983158 -10.827698 3.1447322 13.335373 8.679005 -2.2087905 2.6099167 10.918737 16.276632 5.015915 27.129078 -4.5583644 -0.6953942 -2.2926447 1.5513998 3.792931 13.167448 6.865128 2.9532673 -16.280598 -3.165185 8.216658 10.3166275 5.594919 -12.600717 1.3967545 1.0904473 0.8148494 5.2755857 -8.204377 -3.5263875 8.661949 -16.4061 -2.5742543 0.030250177 -13.42677 -2.242696 21.781017 -6.443366 -7.4988475 10.697082 -10.49996 10.969112 -35.96779 2.3378386 -10.327322 2.3470953 -12.695375 13.389817 1.875967 6.8560405 -11.326767 -11.399948 3.0996993 0.929733 25.132301 0.25541395 -10.331849 1.1829154 0.09994048 -5.0515194 7.4703503 -7.554641 10.394002 5.7011075 3.9793038 -4.6847086 -5.856372 14.468954 11.76845 -1.1953148 -1.9275732 1.3670491 3.278228 -5.084672 10.977889 -17.466978 -12.49752 -6.6401076 4.380583 -11.610161 1.6783502 -9.6578245 14.14111 -2.159131 0.123976246 -11.907052 15.21457 -8.714401 -9.035508 -5.405304 4.206091 2.2687647 6.857747 25.168379 -8.375587 -14.242558 14.472662 -5.673447 -6.920877 -4.2069807 -8.039244 -4.772469 18.906612 5.9641542 4.1582017 -4.4097223 12.422643 8.316155 18.082443 4.327234 14.516553 -3.2012706 9.046181 -16.329332 6.874943 -0.5384062 9.19034 12.575669	2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is a conjugate base of a 2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
53357351	1.9083161 3.5988429 -1.1997688 -4.8190365 -1.1928306 -3.9332561 -5.5607233 2.7073264 -1.5447177 6.3190484 4.157237 -6.424049 2.2083883 11.025704 4.5617695 -0.0003799349 7.186776 -0.91497844 -9.841046 4.020509 -4.2746005 -8.414257 -2.6194103 -8.154083 -2.0498517 1.6273462 1.9392769 10.511858 -1.8666668 -2.7607203 0.037798934 -1.1901977 0.6522666 4.531136 5.27286 1.8244842 -0.7815198 5.7858634 -1.2345148 -0.3449722 -2.826968 -0.9327476 4.215125 -4.0556574 0.2856933 -2.7818594 3.5921156 -2.5939653 1.830775 8.745539 6.7623653 -2.6648598 4.767061 2.8630319 2.8729734 1.2772511 -3.81448 -0.44812465 -1.2541056 -0.9377379 -0.5907203 -5.2172136 -2.4910321 8.260562 1.217953 -0.3858297 -0.09478654 2.2775402 1.016232 0.25587693 2.3067498 0.90418744 -4.8620834 0.20117754 -1.172465 -4.7620955 -6.4446106 8.701823 6.391878 4.123847 -3.0333958 -2.0969927 1.529622 3.447682 1.9557606 -2.3632371 2.7907014 -3.1656487 11.306936 -4.393313 0.36275756 1.1034114 0.78947717 1.0658449 -0.059300914 1.0889152 2.572653 1.1790489 -2.1106596 -0.18276757 4.665217 -6.315694 -8.490617 -0.88121974 3.5466022 2.3844588 -1.9067333 -3.2393572 1.0682268 2.343228 -4.7259116 0.7231765 -2.5189242 -0.544517 5.084863 -6.3045454 1.423973 0.05752325 5.484791 7.0271583 5.792231 1.4209957 -4.6736393 -3.1667418 5.970867 -10.614593 6.7229037 4.6715755 -3.3030632 4.027209 5.297246 0.87738377 -10.094249 2.5829694 10.834131 4.542635 1.0105184 0.2667857 9.659582 7.489171 -6.2905836 -0.8308172 -2.5769594 3.9499402 8.919136 -10.28685 -2.6316876 3.55862 -9.116602 3.3890848 2.9887733 -1.6535721 -12.108098 3.3086226 -0.8931046 0.5090479 7.150967 6.299929 4.0354657 -5.446315 -6.788845 2.385175 -2.5329769 -5.50834 2.652452 -1.3219153 8.032483 5.160202 -4.7688775 -1.1666118 0.26526666 5.1663346 3.8669093 0.9399423 -0.5562736 -2.1110168 6.1823473 5.7228093 -3.3623922 0.7872517 3.4001029 1.1867439 -7.005738 -2.3493786 5.305362 -2.9649415 -6.4218354 1.4058244 1.6730648 3.805661 4.734964 5.154835 0.071432695 -0.38991576 -3.2135024 0.4252218 2.774845 -0.22947209 1.9196658 1.874096 0.5105256 -5.6411657 2.9086387 4.0582123 -2.2995486 -2.3040142 0.44903532 -1.9836335 3.6201959 4.420904 -1.0396198 4.7188215 -0.085396856 -3.655675 1.0465978 1.3670263 -2.9584422 0.36199862 2.468972 -4.427264 0.38275263 -2.508223 -4.4602222 3.097182 -9.045814 -2.4329095 0.27541476 -0.72801894 -1.2903477 -1.7481215 3.058974 5.087253 3.2721317 -4.826592 -0.30359444 1.8956734 2.5999253 0.17492215 -0.85603184 -3.7631345 -0.8108778 -2.927059 -1.8329928 -0.45418486 0.8919213 -1.1210536 1.4035518 -0.35292402 -2.1036751 -0.6177657 1.7588226 5.07936 -0.3677623 2.3521063 0.75310206 0.6985017 4.5132065 -7.658866 -0.29917914 -2.682504 -2.10352 -3.2129004 -5.5862794 -1.7535516 -6.3308268 0.9355917 1.4842501 -1.4188896 2.5214717 2.6522868 -1.5819699 -2.481256 -0.6657531 6.78538 4.9185505 -2.6531887 1.2310432 2.7952914 3.7588587 -2.1762142 -9.101889 -3.9996736 -3.5091708 2.619159 5.34055 -5.946138 -0.7083495 -1.5561472 6.364113 3.467444 1.1296452 -0.23655921 8.970097 0.8363843 -0.32342017 -8.972082 5.016662 -2.5182908 1.23125 5.4292765	6beta-hydroxycannabidiol is a hydroxy-cannabidiol that is cannabidiol in which the 6-pro-R hydrogen of the cyclohexene ring has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.
132472361	2.0862253 2.913218 -1.2438464 -0.19500677 0.3835777 0.16031055 -1.6660066 0.67220896 -4.328877 5.0699186 5.6321363 -3.7642593 2.359769 0.956522 0.60667 -2.97614 1.7817678 -1.627289 -6.244541 3.21295 -3.1772487 -2.2752702 -1.8057396 -2.6680832 -3.7522318 0.9426132 -1.2486458 3.0143502 -0.89177394 -5.9931717 -0.43362346 -0.12993056 -2.921203 4.7681117 4.0089974 1.1857007 -0.3729318 5.026005 1.4601697 0.058450818 -1.4607078 0.4315054 -2.396723 -3.1138725 -2.250097 0.5192675 1.4721972 -2.3601127 -0.35757804 1.3057799 5.1742873 -1.1006428 1.7604358 3.1866703 2.9568028 -1.1175501 0.9588766 -2.8059425 -3.0164962 -1.8844877 0.7901126 -3.2340224 2.5161972 6.656662 0.3573376 2.442077 1.30899 -2.1410077 1.250298 1.6398859 -0.9935879 -0.57631254 -5.3704553 1.9217314 -1.0033542 0.36387825 -0.7724461 1.3532054 2.3809078 0.593143 -0.70008975 0.31853926 -0.946108 3.1375813 0.5006458 -1.4040475 3.386723 1.1255058 5.514932 -0.63111585 -0.5782642 2.1532984 0.5787861 0.12824628 -1.2740607 1.846994 3.4469807 -1.7372451 5.092889 1.5477686 2.1155462 0.1911041 -1.2674468 0.5851838 -3.4613104 1.5018611 2.7697752 -0.8720299 -1.5192436 6.1885953 -4.1309304 0.46773767 -5.229015 -1.6455716 0.18973218 0.9983137 -1.015646 2.9215713 0.969532 1.892564 3.9530878 -0.82078815 -2.520272 -0.5029687 2.4166098 -5.447947 5.7283506 3.8833783 2.0411634 5.4058485 6.143523 -2.0479453 -5.9185553 5.6785283 3.1718128 0.47956628 2.5356128 0.69380975 5.35073 1.6155201 -2.3553855 1.4420927 -2.3027537 0.4104297 3.7645857 -5.770722 -0.965113 4.1782274 -2.9458663 1.9222323 -0.30585775 -0.9598963 -4.542966 1.9646847 -0.8069262 -1.0044978 3.0780666 4.300847 4.3510528 -1.8198316 -3.6911023 -0.08845607 -5.1703997 -0.87994546 2.8540287 -1.2766011 5.0586004 4.4856515 -5.3222466 1.6146302 2.9015157 4.82635 2.1277504 2.7279654 -0.48862132 -2.8347404 7.64371 3.8275774 -2.8362489 -3.0119321 0.7497858 2.8640785 -2.503706 -0.08698605 2.7755642 1.0031378 -3.0462978 2.5509305 0.6910009 0.5740784 1.9784442 4.444539 0.11940125 -0.6803659 1.4788074 -0.5799384 2.2062027 0.17381953 -0.12833697 1.7963867 -1.1875013 -2.177748 0.5711472 2.8792264 0.1914106 0.0470296 0.414847 0.18637984 0.6503963 3.4690392 -3.1359172 2.1355572 4.1579866 -0.91434085 2.5054018 2.1013966 -2.197588 1.7617822 1.7665076 0.27387047 -1.7726253 -1.3498734 -1.77091 1.1418452 -5.6700983 0.83871764 -0.2635715 -0.55286247 0.5143282 -0.66005373 1.9581904 3.2511342 -1.0832036 -3.1731412 1.4681754 2.9571424 0.8055829 -1.1509068 -0.77608025 -0.63914704 1.1255407 1.5445398 2.6803665 0.5126615 -1.1060067 -1.9274776 3.0721908 -0.6681906 -2.5886457 1.0404917 1.470663 0.13069001 3.345627 0.36521667 0.09504791 0.01957281 0.3301667 -1.5400307 -0.46026176 -1.7942061 1.044749 0.32641697 -3.5389915 -2.4493523 2.5291247 0.6761366 1.517142 -0.8400858 3.4000278 0.9207195 -0.4027503 -1.6959492 3.591482 -0.47727975 4.003892 -1.5185876 -0.786858 -0.46112776 3.3721294 -1.2030568 -2.0936384 -1.6906936 -2.9728272 1.6979573 3.6580517 0.5767897 3.0809844 -2.4835334 -0.06666784 1.2454904 3.1009479 1.0610619 2.488811 -2.3144798 2.1580687 -4.0592213 -0.12763758 4.012428 1.0296392 2.4646547	A-234 nerve agent is a carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(ethoxy)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is a carboxamidine, a fluorine molecular entity and an organic phosphoramidate.
98449	-0.62598634 5.175121 -1.3609916 -0.6196168 0.34116092 -4.793256 -1.981552 2.3111217 -2.617106 2.0034885 3.2911994 -2.8780644 -0.17303404 2.4343731 0.8449415 -1.3926489 0.020494394 -0.18404631 -6.009136 4.036844 -3.8371372 -1.9868796 -2.1995382 -2.0726337 -1.5922133 0.13500807 -1.4330722 2.4329293 -0.5098065 -3.032133 -1.510946 -0.44710028 1.792623 1.3521123 1.6666822 1.8433625 1.5149636 1.2548373 -0.29338476 0.08016956 -3.086983 1.8279061 0.6500263 -1.5469309 -4.027904 -0.064401224 3.5471637 -1.577313 -1.3451183 -0.14629586 4.5178514 0.040939443 0.7401583 0.6669992 -0.35117966 -0.8034359 -0.7439481 -2.369497 -3.379031 -1.3344915 -0.4078559 -0.61521673 2.5962985 3.6242757 -1.1379887 2.5893304 -0.89278364 0.24853419 -0.53853756 1.210078 -0.22278026 3.7877944 -3.7376072 1.0072348 -0.28201172 0.23577356 -2.2204154 3.179459 1.0412447 3.8085866 0.8487596 -1.8345288 0.7105548 0.4157724 -2.0866168 -1.6722722 3.314197 -1.1658603 3.9470427 -0.15693098 -1.0441498 -4.021526 -0.036192566 0.8536879 -0.6427478 1.1746495 1.2812141 -0.8567153 -2.3845592 -0.15610452 0.98956615 0.8070868 -2.609965 -1.9063679 1.0788156 -0.8272615 0.53402233 -0.9161806 1.23151 1.132117 -1.8943764 -3.6849213 -2.5630503 -0.5649198 3.4533176 -1.6466311 1.8477342 0.08877833 0.713117 2.1971917 0.4339672 -0.08656819 -6.2015586 0.15631783 2.9372544 -3.2105732 2.7004547 3.9743698 0.42787516 0.2312954 3.697763 1.0407048 -4.1217055 1.7058158 3.9249313 0.2534182 -0.08257815 -2.9657617 1.7291409 1.1391146 -0.36290196 0.49834263 0.4442811 2.537694 7.2931757 -4.0261817 -0.902864 3.1179385 -3.786951 1.6651986 6.2972665 -2.8738902 -7.263645 1.1695862 -0.91748303 1.8629543 2.8468952 1.5328238 1.2086047 -4.406992 0.06795354 -0.29806757 -3.984958 -0.73667616 1.7953838 -2.418344 7.327655 1.3519324 -1.559073 -2.0878913 -0.3519171 0.25585514 3.7875936 -0.43476504 1.4791766 -2.468985 5.153523 -0.050001793 -2.1418545 -1.0138061 2.7111182 -0.46187383 -3.0663624 -0.9033144 3.2479112 1.5513227 -2.2439046 0.31641543 -0.0979752 -0.58957034 4.1565766 1.0894029 0.8053521 -3.0211117 -2.8354216 0.75286657 3.13592 0.40873227 -1.5755858 -0.8985428 -1.2743554 -4.79054 3.1543853 1.9355693 2.5464294 0.7897615 0.4316764 -0.8518136 3.8129976 2.9787157 1.048274 3.2986183 -0.29195607 1.5302757 1.7941395 0.94527847 -2.4086468 3.2854726 2.231286 -1.121052 -0.06862504 -4.1929774 -1.8569424 -0.34048706 -5.1011486 -0.69403327 1.0149219 -0.8396218 -1.0991623 -0.62439144 1.0259435 5.563136 0.17729335 0.35093045 -1.5353255 -0.5863159 -0.35018918 -0.7424147 0.06033694 -1.3058362 0.2626065 -2.013085 -1.4651366 -0.09142977 0.65645486 -1.8918861 -0.46711913 -0.9513509 -2.0577362 0.85291165 1.1503446 3.064193 1.9199245 0.2094061 -1.0332061 1.7082024 1.3256868 -3.4538043 0.05888713 -1.0962389 -1.6866105 -0.83079416 -2.3873832 1.0391208 -0.39243335 -1.7938848 0.45578074 -0.11025365 1.2216291 0.8720527 -0.06499113 0.22893779 1.2654024 0.4948018 5.544276 -0.88426375 1.2370168 0.33624956 -0.31972474 -0.7529364 -1.5673462 -5.219723 -3.6821935 2.7341843 2.581991 -2.785276 2.5254898 -0.024067216 1.6746848 -0.9074947 1.5784072 -1.3628619 2.5276682 -2.283628 0.62778246 -2.5188625 -0.43292952 1.8968129 0.92802083 2.3073819	1-amino-1-phenylmethyl phosphonic acid is a member of the class of phosphonic acids that is phosphonic acid having a amino(phenyl)methyl group attached to the phosphorus. It is a member of benzenes, a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid.
129900393	10.950806 7.6589856 2.0461862 -15.2378 -13.655417 -11.9330225 -13.514144 3.4974668 -14.483234 20.05833 27.106117 -10.40605 18.399294 8.461851 11.107939 -15.288823 16.906292 -0.83152103 -25.594044 -0.87072444 0.8805808 -11.85978 -6.233488 -18.667253 -16.582611 -1.9431801 17.523132 35.09463 -8.718939 -16.290283 -5.153633 1.625139 -2.743043 6.5350537 26.520445 11.989371 7.3109193 1.1554831 6.8434076 3.6335292 12.33742 -2.668213 0.90993506 -10.404499 -5.1370726 9.81338 -0.554618 -2.0621495 -1.7317675 -0.6042686 16.182026 1.3182406 5.9159164 10.607873 4.4073863 0.30749053 -7.8833556 0.44090655 2.9783318 -12.287844 12.291464 -6.4689975 0.4870036 18.36029 -6.6938577 7.153982 8.333691 -1.072175 13.894034 -11.89628 15.886164 4.414613 -25.798382 1.3664602 -7.907884 -0.6206373 -20.201742 10.842304 9.87871 4.1498632 -10.371961 3.2350018 -2.1947184 19.663681 3.5034552 -3.8141797 -7.3561172 -9.615544 13.496076 -2.7337978 0.84199345 1.6825696 15.714399 5.634676 -2.4490407 2.1758354 4.8764496 -0.35423666 -1.9472271 -0.6065235 10.945131 -4.84617 -9.1283 -4.7438903 -6.5474634 10.826463 -6.2895527 0.6534147 10.159522 8.19925 -5.7295732 2.5636067 -25.547499 -15.179251 -3.6258814 -8.554053 -11.489137 16.121143 10.314966 22.265478 15.763732 -2.6306973 24.004066 4.823974 7.74521 -27.571148 16.18197 15.733974 -5.3425446 16.014698 6.7336664 -4.903669 -20.053205 10.748392 12.508402 -8.322464 -3.946019 0.9380731 31.902275 16.71896 -7.9082 -0.5231672 3.0361035 13.420484 14.082892 -43.51019 -10.699712 9.029962 -14.721525 -4.4097915 -13.861303 -3.1984203 -22.399048 14.944311 13.398382 -10.322448 -4.587704 18.324108 25.922018 -9.972225 -19.31181 14.628016 2.6326456 -14.914373 7.437442 4.1249084 3.6435382 24.577423 -13.019634 0.87843806 1.8986363 27.862993 -4.627846 12.737565 -10.562287 -1.3163097 21.60825 15.617005 -7.4574814 -7.1700726 6.6648026 -2.6040642 -18.917301 -3.334934 5.5931163 3.5471575 -17.976011 2.4177885 -3.6603649 1.5897009 7.3198214 19.362123 10.880819 -8.714374 15.366745 12.9924 20.73436 -6.8850784 11.791797 10.735949 8.190387 5.3061924 2.5622914 5.1586328 -6.177963 -6.6030273 6.6292467 -13.433055 11.513364 -6.5251575 -4.8231096 9.584289 9.234412 -10.203156 11.133166 -3.5226145 6.1580105 -7.199368 9.076821 1.5070217 2.8069344 16.554972 -12.699956 3.8226523 -17.259615 13.344339 -7.172645 5.1497707 2.1129286 11.863644 3.0343978 9.6027565 -0.8955806 -10.313182 4.639197 -6.1128335 -3.2316356 -13.826889 -12.04285 -21.217323 -6.257678 6.508722 2.0680847 -10.252799 -4.225672 14.910194 -6.6870313 1.5749787 -10.611875 13.421787 5.240398 6.27292 3.2274156 3.9143438 0.7058947 -9.223551 9.87781 -1.2079275 -7.3632402 -6.572348 -0.44332743 -12.685196 -11.81445 -3.4065313 -5.201607 15.406818 16.635273 6.559125 11.782823 -4.5595655 -9.379919 -9.359287 4.47647 8.65504 -5.9646544 9.6606455 -2.6374252 14.26124 7.68075 -1.3940088 -24.551249 25.106514 -12.091213 -0.28273153 6.794769 2.7702546 -3.276169 1.1604275 14.982084 16.651348 14.720069 8.924231 4.843517 2.0590556 -6.2548013 -9.589178 -1.1653208 10.8314295 8.266479 4.0876837	Dihydroisopentenyldehydrorhodopin is a C45 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C45 carotenoid and a tertiary alcohol.
287180	-2.0633698 5.3898973 -3.9685116 -3.1228838 0.65435266 -6.6769266 -8.485887 5.116789 -1.2701536 1.9945076 4.5040574 -8.70883 0.07949215 9.391382 3.1676207 -1.7070282 3.538276 1.7204001 -9.262053 5.305971 -5.220281 -2.3990216 -0.7443325 -6.5420976 1.0730271 -1.4358783 -1.6470734 6.630832 -4.223467 -5.8983 -0.30791724 -0.8818886 3.9827888 4.0287375 0.166699 4.6160417 3.056232 2.9033237 0.015219785 0.89889395 -1.7574705 3.6339495 2.7102277 -3.927651 -2.660582 -1.031202 7.173417 -3.3559165 -0.19744805 1.9364421 6.807415 -0.21311106 3.6603913 4.8581457 -3.157065 -1.9640305 -3.162547 -6.179941 -4.422637 -1.638743 -0.3729846 -2.7721753 -0.6041017 2.5991068 -2.5718539 2.2432554 -0.57682955 1.0661194 -1.044516 4.0006566 1.026467 0.29173332 -1.942659 -0.24477467 -2.8029306 -0.7148619 -4.5432844 6.5181365 7.460879 7.4327326 2.0181217 -3.5098605 2.6398578 1.6258699 -1.9227363 -1.0719175 1.040344 -0.9264448 8.38584 -4.4281306 -3.398039 -6.0582447 0.023604952 0.031930704 0.78813356 1.4113927 0.3753212 -0.593716 -5.8801136 0.45753664 -4.6791186 -3.5300336 -5.842861 -2.5367537 3.4946485 0.5761586 0.9085843 -4.012327 -0.59165156 3.236191 -2.1571808 -3.1428318 -4.084829 -2.8687546 6.4957323 -3.8182437 3.4567442 3.3840368 3.8401458 7.0864663 2.8138044 -2.333774 -5.8027825 -0.45518553 7.1256537 -4.3855386 7.11965 6.710093 0.5850365 1.3171024 6.119689 2.2450213 -8.403275 2.522022 9.41486 3.5545158 -1.2090038 -4.58034 3.5799599 7.744258 -0.6531334 0.3272139 -1.5920416 3.5889108 9.894109 -8.311295 -2.6048343 2.7139618 -5.8401356 1.8972688 8.928789 -4.162022 -12.487945 1.5086939 -2.136762 -0.77277625 4.3994055 1.4740714 2.9665668 -7.454297 -2.183358 -1.3481656 -6.2873225 -2.7966583 6.1903315 -6.3925133 10.790575 3.151095 -3.7719967 -2.3265858 0.7301628 -1.5699724 8.339538 -1.312847 2.5449772 -2.4680858 4.001912 0.5647211 -3.4068966 0.6324041 6.7680793 -1.8207924 -4.868325 -1.935004 5.4033656 -0.41560087 -6.393298 4.1579485 -2.4714658 0.23585525 9.120633 -2.1049128 -0.6209041 -1.2492683 -5.0224137 -2.3815575 1.3733869 -0.9033699 -1.5500977 -1.656466 1.5178165 -8.415296 -0.6375021 2.3389707 -1.0713433 4.4471645 1.9867568 -2.8199685 8.274769 3.6553986 -1.0478241 7.400674 3.2103 4.6211057 5.6831264 1.6743793 -3.2124164 2.383222 -1.7035056 -4.3166504 1.4487002 -8.701527 -9.05007 -3.0880988 -7.733794 1.6218029 5.9132633 -3.0056956 2.506089 -4.7932315 0.8144281 9.123226 1.6662817 -2.9697611 -2.980383 1.1725059 -1.1254094 1.0395253 0.9306857 -0.18824431 -0.08193218 -7.740025 -6.2351866 1.5141262 0.5277134 -3.7549026 7.074588 1.444716 -6.286817 1.0981253 3.9836435 4.5585866 5.482053 -2.0799773 -4.9746532 -0.078690365 4.7450137 -5.3938837 0.73541486 -7.5648975 -0.6390548 -2.8109777 -6.748378 5.290827 -7.0684066 -0.9277304 -1.7784705 -0.756792 0.7651763 4.109663 4.2734227 -1.7209533 2.0077248 9.599319 11.43096 -3.096363 3.4901834 2.9280741 -1.5523446 -1.059333 -5.620882 -5.8193054 -2.7184305 6.473109 3.3750687 -3.5715473 3.5711322 -1.5436482 2.7684815 0.39028686 3.4041538 1.3087908 7.5249104 -4.6007204 2.4498575 -4.9536767 1.5490803 0.8867737 1.2866569 4.6514473	Rosoxacin is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by an ethyl group at position 1 and by a pyridin-4-yl group at position 7. An antibacterial drug, active against Neisseria gonorrhoeae, it has been used for treating urinary tract infections and certain sexually transmitted diseases. It has a role as an antibacterial drug and an antiinfective agent. It is a quinolone antibiotic, a quinolinemonocarboxylic acid and a member of pyridines.
24778715	7.5386577 12.918915 4.9426236 -12.65303 5.4783053 -11.564945 -7.5838137 9.35837 -11.996718 9.761685 19.176043 -14.680977 5.8337703 0.33301952 -0.51818913 -9.58187 0.663463 12.222581 -23.96787 1.4884138 -8.03718 -7.8938985 0.12403534 -21.3258 -10.323929 13.865811 -0.054392777 21.673265 -12.282743 -14.313856 0.5070903 -11.53582 -5.5853114 10.256867 19.932737 13.681414 -6.513966 28.637638 -2.3476553 12.649774 -3.9893525 -16.848204 -4.795345 -7.5366616 -21.872595 3.027388 0.09764369 4.111389 -2.6161764 8.469503 18.650223 6.430047 14.937199 9.064189 11.944946 -15.702878 1.0989218 -2.372137 -2.386088 -9.166811 -1.4182727 -21.707232 2.8454094 25.426754 9.298008 3.663026 1.8631206 -4.077203 11.5552845 -9.959336 1.5182931 -1.383892 -11.693458 11.106694 -2.7686214 5.0367937 -9.069634 14.198356 5.5116653 6.86022 -11.514784 -1.584695 1.0961812 15.300942 3.2035632 -0.71465605 7.4993763 6.884486 25.651451 -13.468864 2.519319 10.474292 15.378456 -4.580494 -3.9259038 -0.3812133 7.4265165 -0.6877041 11.709805 13.176562 11.729643 8.351859 -9.130669 -1.5641088 -21.794077 9.205428 3.031625 -3.128086 9.700435 21.450678 -12.099662 6.115319 -21.513248 -4.9888487 4.959602 7.0166917 -8.277732 9.319959 13.048929 17.243996 27.655483 3.5128398 -9.673408 0.21198104 12.172547 -40.054157 21.095024 27.801708 0.04379669 19.981718 22.694746 -15.496075 -10.340716 9.311005 16.828072 -3.2182949 10.081338 4.8009953 28.372517 4.674126 -11.972049 2.3559813 1.39738 8.939736 24.647665 -31.854538 -6.435241 25.070942 -18.63529 1.4398247 6.239317 0.023113728 -20.459076 4.1795106 -9.853974 8.921488 8.335113 23.02043 33.15139 -4.429543 -21.604204 9.708161 -11.971173 -14.736162 19.068832 -0.2096412 10.666377 21.895784 -11.157002 15.753871 11.702557 20.83364 -1.517448 5.06548 -3.7833197 -0.35359192 32.28489 9.20873 -20.115957 -22.070616 2.3861904 5.15474 -10.726286 -2.7801948 15.244768 8.073196 -7.5630994 2.157164 8.881346 15.758669 7.4705253 28.887735 -2.150654 -3.3104124 0.8280474 3.4946284 5.8485737 13.133275 8.8318405 4.8330297 -13.104485 -1.4922227 6.8022428 5.305128 8.044016 -10.396721 1.8294827 -2.7356997 3.8411882 2.8179522 -10.697044 -1.0567349 9.939234 -18.277325 -0.521199 -1.5610198 -7.5466723 -3.76579 20.927933 -6.7435093 -7.921769 15.179989 -12.826374 8.1596775 -35.963844 3.37116 -13.527065 -1.1149117 -9.683316 12.14496 7.473812 7.3307714 -8.8075285 -13.21436 5.6111145 1.8754355 25.363792 -2.93391 -13.5486555 -3.1491458 -2.3065662 -2.9207008 7.2070613 -7.4729257 6.2079387 6.8313317 1.610429 -1.8504784 -6.1427293 18.449232 11.978866 2.4182127 -0.29359478 1.8057011 5.11496 -6.0779147 13.901989 -13.730171 -14.526236 -10.503973 8.026702 -11.479672 -2.733386 -11.396839 15.355281 0.43277964 4.415241 -11.7912035 16.087587 -7.1754193 -11.411898 -5.0100718 6.009495 4.217699 4.1539645 26.054197 -6.030116 -8.999282 15.369991 -9.025844 -8.331934 -0.027721748 -9.911894 -1.4928777 17.217258 10.573543 6.325899 -7.942445 12.052449 10.3299055 17.297588 6.620978 13.058349 -3.8176754 12.030352 -12.488159 4.3698606 4.214017 6.96614 10.424797	1-hexadecanoyl-2-[(5Z,8Z,11Z)-icosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:3 in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5Z,8Z,11Z)-icosatrienoyl respectively. It derives from a hexadecanoic acid and a (5Z,8Z,11Z)-icosatrienoic acid.
10358881	-2.3115976 3.2302828 -1.9101905 -1.5306592 0.45361152 -6.668747 -6.550834 0.08176041 -1.2571087 1.2875186 8.9189415 -8.400887 1.2114636 14.995232 8.208724 0.17571981 5.662351 1.2627956 -10.67358 7.2409954 -3.6877484 -3.4543912 0.38714236 -5.5011497 0.8305738 0.5533583 -3.1608486 10.235253 -1.9542905 -2.1177542 1.3026589 -1.5430276 5.4762397 4.4718857 0.8547112 3.361435 0.23422486 2.5680294 1.4434268 -2.7224004 -1.9486092 3.0493636 -0.26949772 -7.2649508 4.469253 -4.2570806 9.164873 -7.424562 1.9628624 3.8218493 5.3732104 -3.345636 3.490614 4.1916194 -1.5529746 2.6271217 -7.1283226 -3.169515 -4.632224 -1.7391614 -3.4618456 -1.7143426 -4.301437 3.2296011 -0.45210296 -2.6570904 -0.68687004 0.6566286 -2.1852412 4.206611 2.7409573 0.09920059 -0.2573284 -0.46830225 -1.6348621 -3.9826088 -7.7949443 10.83055 9.309251 9.197796 1.4549956 -4.705134 -1.5031857 0.05854129 0.7414982 -1.4083664 -2.376288 -4.76174 12.151201 -3.521531 -2.3598542 -6.377399 -0.642141 -0.34917074 2.76618 3.3603978 0.8545497 0.19338767 -4.441953 -0.03599374 -0.30156997 -9.137054 -7.0586715 -2.006577 3.7657585 2.4758866 -0.20816216 -7.8325877 2.1452394 1.3487319 -3.6432507 -1.8900099 -3.6584067 -0.8725737 9.268919 -3.4718723 2.4347413 -1.3369647 2.3946002 6.430418 5.499451 -0.502672 -4.8030553 -0.28219473 9.834487 -9.477783 6.749533 5.268013 -4.251814 3.3376336 3.2109294 1.6666503 -10.132144 -0.26087168 11.253824 6.9652843 -1.2284232 -3.891408 3.240853 8.060829 -5.9925823 -0.5482955 -1.1611451 3.8703392 7.7375326 -6.7685156 -3.0784466 -0.17314586 -5.1244683 2.8162858 7.999031 -3.505516 -14.610905 2.747883 -3.3608484 2.9935648 6.1759987 -0.39672565 0.835759 -8.129303 -3.05427 0.22699931 -3.4918625 -2.7755291 8.421562 -4.827449 9.496443 5.2379794 -2.4740124 -3.3343267 0.90135777 0.40645742 5.7191467 -1.4013773 2.9135883 -1.4063241 2.509244 1.7279943 -4.8885536 2.617651 5.778096 -1.1042236 -7.7622614 -4.976609 5.22148 -3.7413778 -7.6016045 3.8624058 -1.8621048 1.8952662 6.1384 -1.6734964 2.1169837 -0.24435586 -6.708793 -1.5745635 4.289215 -4.003735 -0.91121477 -1.9682163 5.062586 -7.866578 4.3383436 2.7094293 0.7009111 1.8368217 -1.3864465 -1.5546403 5.2011824 2.9919844 -3.4726439 6.801289 0.43282092 -0.16343525 5.5714083 1.0158106 -0.7496865 4.6905193 -0.5163085 -2.261521 5.5558176 -9.011966 -5.8858666 -2.289545 -6.1276436 -3.0602324 7.291222 -2.9303098 2.723496 -5.5257745 4.4898567 9.368049 2.7807734 -3.531299 -2.5831697 0.5106747 -3.0667102 1.3144325 0.104481556 -2.0630157 -0.013824962 -7.874835 -5.441062 -0.13186155 0.15028629 -1.5622151 5.087207 0.75568146 -2.745793 1.0527707 -0.16860484 6.6312327 7.324944 0.03136179 -3.5666852 -0.9023196 1.9668472 -5.961048 1.9599302 -6.6573524 -2.2692122 -4.9525027 -6.229193 4.785896 -8.0535345 -0.8194487 -2.5469382 1.7285442 0.8634931 5.240326 3.4244685 -3.289793 1.6766328 12.2835045 9.905706 -4.070476 5.290177 5.6293225 1.3121107 -2.201532 -9.795906 -8.111546 -8.128029 7.2131505 6.3342066 -6.265841 4.7772703 -0.61586887 5.658532 0.41140372 0.9498099 1.4929124 7.79215 -2.8091588 3.1612031 -4.717523 0.42542744 -1.9345944 3.3355153 5.6268387	Stepharanine is a berberine alkaloid with formula C19H18NO4 that is isolated from several species of Stephania. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a berberine alkaloid, an organic heterotetracyclic compound and an organic cation.
5280938	4.062652 11.789665 0.81170064 -11.421357 -2.309566 -12.973322 -5.7304273 6.7273245 -12.199927 7.1318417 13.160804 -13.114186 5.8405204 0.36418894 0.2008507 -8.647961 3.8931155 4.24999 -19.33867 7.469065 -7.532604 -9.504373 -4.206144 -14.828344 -6.9047246 7.2129097 7.657344 12.346688 -8.784637 -13.182797 -1.9799817 -6.711466 -1.4927198 11.6318245 14.581486 11.597274 -2.4461582 10.801096 1.7010806 11.45006 -1.1774153 -7.1680117 -0.6184876 -0.25508994 -15.009501 5.3481317 -1.2579786 3.6491494 -6.4288073 6.1641803 11.355119 7.4100447 5.000024 9.359119 4.5998197 -4.0877404 0.58522063 1.7761984 2.3439374 -7.3007503 -0.6722794 -12.575022 4.483877 15.727136 -2.4617991 5.077482 5.7168703 1.6347141 3.920513 -6.4323235 8.273484 3.977623 -10.190538 1.1468592 -5.888287 1.3569928 -7.9651394 6.7492213 2.1837852 7.920801 -10.472619 -2.372328 0.6632096 14.487661 4.8876815 -5.153541 -3.6662552 3.347269 13.068805 -4.5474157 2.5213957 3.764716 6.52099 3.2920456 -1.8090483 2.5450742 -0.59793043 -1.7251275 -3.905132 4.40477 6.9366236 3.863655 -8.461774 -5.65858 -6.7393055 3.5881603 -4.947029 3.851372 1.9213018 8.987 -7.2250185 -2.9878256 -14.9314375 -4.7219405 -2.5999303 -1.437423 -5.5685844 10.627145 7.5808 14.264458 12.32157 0.8428758 -1.4052464 0.21275668 8.472763 -18.129047 15.583905 17.229916 -5.6876097 7.174557 15.046756 -3.004379 -7.833886 7.185227 12.163448 -7.328528 -0.8368464 0.65324754 22.27256 2.4930623 -3.0267653 0.6666072 5.9303164 10.490017 16.402664 -21.535982 -7.1480627 11.993114 -9.581079 -0.06099625 -0.018434765 -3.126341 -13.357585 5.6879005 0.25893578 -0.47596896 5.0789647 12.093543 17.573242 -3.9797552 -16.968924 7.622088 -2.3733935 -9.216232 8.685683 -5.193886 12.547736 13.007016 -5.8866773 5.3430724 -2.3445547 12.397721 0.65927184 3.1899397 -3.6371505 1.3238995 22.794125 8.952383 -12.830558 -14.251932 6.889026 -1.5398908 -12.455583 2.5363758 11.164316 7.98657 -7.998829 -2.0615304 6.266417 9.593341 9.4132595 16.432096 3.0520172 -8.358137 1.255691 6.5802774 8.216541 5.700885 8.139858 -0.9556065 -3.9711258 0.84582585 2.9442728 2.8677123 1.5966954 -6.7330647 4.2370615 -3.9522982 7.900216 -0.13157268 -0.029740639 4.2908735 7.24658 -7.50128 8.102289 -1.3493541 -6.5575347 -6.6665354 11.033718 -3.0968518 -3.8429198 12.3473425 -8.748769 7.0989823 -22.532314 5.285428 -10.122706 2.2491295 -9.08482 9.763465 4.028695 5.389762 -5.8511167 -7.0518613 4.762277 -0.8434768 9.336636 -3.8846927 -8.46545 -8.276653 -2.0263767 -1.9211646 0.90643674 -5.068295 2.163299 1.8009152 -2.8603654 -3.0778139 -8.873926 10.173742 13.388656 4.317216 -1.183773 5.0741673 0.46450454 -5.887986 15.30601 -4.952279 -7.7767496 -5.560376 5.6457253 -11.426094 -4.447226 -4.171386 3.90441 4.0916433 13.48366 -1.5079042 13.499003 -5.960985 -6.05846 -2.1497543 3.7664273 6.3305087 5.525691 11.609974 -2.5694926 2.006741 4.0894804 -6.1626096 -12.107645 6.395053 -2.2722669 3.4012144 12.958655 5.7230215 0.97445035 -0.76961714 11.441248 6.662517 15.420498 0.44623402 7.8415346 -4.53241 0.40208867 -7.301365 2.2336552 2.7399964 8.338588 4.5898814	Leukotriene F4 is a leukotriene composed of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid having (5S)-hydroxy and (6R)-(L-gamma-glutamyl-L-cystein-S-yl) substituents. It has a role as a human metabolite. It is an organic sulfide, a dipeptide and a leukotriene. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene F4(2-).
15385486	-1.8185762 4.8208013 -2.844171 -1.4047093 -0.1815764 -8.003992 -5.6629915 -0.26598382 -0.9209479 1.7561795 7.9112267 -7.182458 1.0987655 12.845353 5.8809443 0.4102674 5.8101907 1.4080611 -11.283476 6.389599 -2.3790426 -4.8360963 -0.021571964 -5.207322 -0.8328672 -0.39619341 -0.6033433 10.493357 -1.6405089 -1.3896922 2.0909731 -1.5182436 4.9621043 5.217277 2.175302 3.214879 1.2046467 1.4337006 -0.23729768 -3.326905 -0.98966825 4.1087523 0.42750174 -6.7847958 2.891004 -7.1905446 7.9121876 -6.5368595 2.3307242 5.0841727 6.122687 -1.6479803 4.0918446 3.8315506 -1.2853258 3.1418555 -6.088368 -3.5662527 -4.1940913 -1.7724067 -2.587885 -1.5356228 -4.7903843 4.2327075 -0.30180204 -3.5831115 1.7998862 2.654584 -0.44163114 4.402714 2.21691 0.0043533742 0.11628492 1.38174 -0.048915535 -4.1304693 -8.349737 10.738201 8.435393 7.395723 0.45341128 -4.8325605 -0.05563277 -0.58856386 0.9917354 -2.4272127 -2.5792634 -5.736681 10.8706665 -3.8549912 -1.9950918 -5.831263 0.22534946 0.6208006 1.8141524 2.988737 2.173724 0.7804631 -2.7722864 -0.99170685 0.09208321 -9.231017 -7.9241896 -2.829177 5.546073 3.9490297 -1.1333135 -6.880182 2.5579705 0.22062817 -4.1068425 -2.7148278 -4.073688 -1.5869689 8.467871 -4.190201 1.8543237 -1.8497568 2.2237318 5.2093244 4.2736077 0.41999978 -4.3973775 -1.283547 9.253055 -8.836243 6.8781605 4.1946874 -5.280556 3.8816273 2.6756797 1.4767618 -9.075698 1.5094098 10.950256 5.5103846 -0.84706897 -1.9852376 2.4892144 8.424752 -3.7671587 -1.5445899 -2.0650172 4.6589212 8.747321 -6.894994 -2.4571283 0.8337133 -6.5162115 2.1170044 7.701903 -3.1857405 -14.185282 3.8546174 -2.7129269 1.9202421 6.3933034 0.43429112 0.11473605 -8.580865 -4.6864533 1.166351 -2.2585754 -3.0234382 7.501679 -2.704712 10.999346 6.653195 -4.27973 -5.587235 0.23139577 2.2372015 5.817033 -1.8193263 1.653547 -2.3361077 3.1636486 2.4238565 -3.997289 3.721573 4.5872946 -1.4060075 -8.749494 -4.1882687 3.821259 -2.9216037 -5.77347 2.2618105 0.14688519 1.2818646 2.1896958 -1.7261534 2.265475 -0.46245673 -6.0155463 -0.5410419 4.730147 -3.9629078 -0.40930092 -0.22854835 3.0620387 -8.171646 3.2989125 4.638489 1.7015394 0.74901265 -2.245074 -2.1208072 5.423963 2.2366307 -2.0608048 5.356035 0.3760423 -2.530383 3.5232 1.7729539 -0.32195324 3.8071856 -0.16385171 -3.0134237 4.686976 -9.243261 -4.9385614 -0.10961315 -6.133944 -2.8174052 6.6630173 -1.9123863 1.4951092 -3.725088 5.0377283 8.385669 2.7595117 -2.2994797 -2.7301953 0.09844123 -3.1485054 0.5941043 -0.3243648 -3.7450292 -0.58666205 -6.6754827 -5.511538 -0.8015207 1.6590786 -2.034662 3.0749373 -0.57681775 -1.8185176 0.49301016 0.70973295 6.864453 4.014502 0.32484758 -3.2677085 -0.49160367 2.6279705 -6.8434367 0.4619071 -4.1006465 -2.6531572 -5.198735 -5.1549335 3.3100564 -7.087147 -0.36529845 -1.0155215 1.3504044 0.7589458 4.6430793 3.6776378 -3.637567 0.94084126 9.203855 8.599064 -2.5807178 5.334056 5.0138907 2.6317546 -0.48354194 -12.114715 -6.765894 -7.51082 8.016957 6.1682343 -6.1825857 2.6558957 -0.6487063 8.2677355 0.7602948 0.15743339 0.62433237 8.964932 -2.0653358 1.568101 -5.6325397 2.0573077 -3.0409904 2.100599 6.6111345	7,4'-dihydroxy-8,3'-dimethoxyflavanone is a dihydroxyflavanone having the two hydroxy groups located at the C-4' and -7 positions and two additional methoxy substituent at the C-3' and 8-positions. It has a role as a metabolite. It is a dihydroxyflavanone, a dimethoxyflavanone, a member of 4'-hydroxyflavanones and a member of 3'-methoxyflavanones.
72193719	5.5080066 21.21451 4.072131 -8.474714 6.8487005 -27.513464 -2.1114612 17.916687 4.945223 13.793067 14.946411 -16.794327 -0.9010883 6.4489303 4.836549 -9.80669 8.22557 0.69412595 -36.117504 15.098961 -20.822456 -20.617422 -19.67428 -21.196852 -16.415741 9.876878 5.401076 20.380718 -9.254293 -16.689022 -1.1527171 -2.227362 4.9082417 18.549276 19.894169 10.51672 2.4689631 24.625832 0.26089272 7.524914 -14.39386 -0.3296994 -4.804432 -8.436319 -23.804918 0.25669563 6.3327065 1.4899437 -3.4863703 12.720011 22.429895 0.9486167 13.897144 14.213022 20.235989 -6.485188 2.8771548 -1.3300896 -7.179065 -13.916171 4.1817446 -15.885076 12.111427 20.138163 -5.3577237 -0.7755283 6.0941677 2.3953123 7.370717 3.9094334 2.0583427 9.043149 -22.75193 11.159989 -1.5557415 1.4968321 -19.856768 10.504241 6.2201614 7.8136215 -10.814489 -12.453358 -1.4137896 11.492945 3.6233375 -3.4605274 11.861705 8.778842 19.185 -12.248207 -4.39403 1.0009793 9.7355995 5.5476584 -6.0351315 -1.2007885 15.507974 -4.2002807 6.2822757 4.589603 11.857391 9.569701 -14.570337 -3.7188067 -4.480863 -1.3871045 0.7308996 -0.50165254 8.841475 25.122873 -18.840687 -2.3853307 -15.604245 -2.7831042 13.773481 -3.303697 -2.0708559 3.9731095 13.619899 17.320631 20.275642 -0.19433245 -28.088072 -1.8686836 12.039573 -25.834677 31.589209 18.61124 -4.231138 22.498472 16.916594 -1.1554793 -19.869684 21.274294 30.124275 -0.19087872 8.8210535 1.4051479 34.09185 16.920198 -3.48484 -4.930636 4.4996486 19.747976 31.672491 -29.204723 -9.571804 29.762917 -26.547747 5.3034554 18.024433 0.11580007 -26.586123 4.705245 -9.55246 7.8851423 23.765404 24.472134 30.071972 -13.053374 -19.937866 2.0214436 -24.043552 -12.5097275 10.4436655 -12.284552 33.827583 15.344791 -18.1892 0.32945722 7.980771 14.079884 13.716514 -5.86365 0.78710854 -6.4975176 30.651455 12.1129675 -6.807515 -8.527495 3.7351646 -3.7999306 -10.226469 -0.64959574 19.08225 4.2093806 -4.418046 -3.9875064 3.902466 1.7999052 18.807606 16.030704 3.6594653 -5.8343925 -6.572638 8.302557 4.6920214 -0.009006083 -0.6902145 -2.7231314 -13.08054 -10.950375 13.983302 18.160774 2.7350247 -0.23351881 3.4259076 -2.617003 12.363505 14.2730255 3.9079232 4.897949 2.2865126 -0.5331787 3.5172932 11.4144335 -10.21925 6.278357 16.76262 -2.2561243 -4.7448406 -4.407046 -11.48328 11.396702 -23.111767 -8.723562 -7.5042195 4.4022455 -1.7082309 0.44588166 0.24972978 13.075721 -10.84054 -7.5042934 -0.9898146 2.7171674 22.176023 -3.5871243 -6.3272247 -4.9979954 6.261555 -0.43407157 -2.068052 -5.3794546 13.103141 -3.389363 2.1537821 -9.673951 -5.897269 0.5130574 18.257444 8.057803 3.2947433 1.2421076 -2.878834 7.212978 8.012433 -23.17874 -7.537441 -5.4288325 -2.6486986 -13.971814 -4.1565633 -3.735611 7.4603987 -3.763937 9.47032 0.03187549 11.042753 -9.337713 -2.9847682 6.013621 15.711885 0.41568393 22.38407 10.034274 -6.4167414 -15.318059 0.12207794 0.57783246 -1.5669755 -5.547654 -7.2496395 -1.3657905 14.62885 -9.580382 1.0716869 -6.729671 12.37271 -4.565401 18.969604 -4.884531 17.099451 -5.982098 3.3798661 -20.695377 0.86867046 7.647432 10.260767 10.469191	3-oxododecanedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxododecanedioic acid. It is a conjugate acid of a 3-oxododecanedioyl-CoA(5-).
13846629	6.667113 17.380259 -4.2660966 1.0695512 2.6742084 -18.99366 -2.91968 11.965057 11.423356 6.100513 8.541711 -12.238687 -2.5187807 19.163876 1.3929019 -2.5747242 7.987654 0.390926 -28.402332 14.53746 -8.622382 -12.806068 -14.3518715 -5.2279515 -11.276823 0.09170966 -2.299339 12.810435 -2.4806728 -11.280368 -0.18953022 2.2738123 4.925594 9.445553 15.933832 2.703099 3.0394106 8.996091 -2.6208887 -6.904622 -6.0506506 8.657149 0.7686929 -5.3305473 -11.213357 0.060815603 5.1880956 0.5940521 1.3842263 4.8747883 12.522297 -6.0832615 5.9513955 7.26646 9.117641 -5.824783 -4.4809747 -5.5878515 -10.402299 -5.078527 3.8821547 -3.320569 5.3798037 11.706778 -7.4388995 -0.3257236 0.7516742 6.788063 5.2721868 -1.6311238 1.998819 4.8970246 -13.230709 5.336732 -0.21718682 -0.066122025 -14.9380455 13.1535 6.268859 6.786706 -4.807086 -11.201014 3.510033 4.8158565 -4.896415 -2.6554446 13.230486 4.0375805 11.608769 -10.6946125 -4.038318 -2.378201 4.033861 1.7261226 -6.787203 1.7788502 10.271958 -3.7424893 1.4725951 -3.135002 2.431243 0.40636054 -16.181356 -2.7912133 8.40259 -0.7633838 5.093962 -5.6734376 1.801457 13.486983 -10.074901 -3.2602355 -1.9177473 -1.8827195 16.102657 -5.219769 0.16465522 -1.1536763 11.763619 7.7984385 12.000998 -1.5511199 -22.941456 -3.2726076 11.195662 -15.558128 20.81415 9.645638 -2.9066243 13.72573 7.2626143 4.182385 -17.919575 14.974452 25.53184 1.8140004 13.38084 2.2069185 13.108415 17.610107 2.757595 -2.9987602 0.6594126 7.6144357 23.608267 -5.652172 -6.0412393 21.900837 -14.366911 3.2807517 14.720685 2.082403 -23.88729 -2.4874403 -4.114724 6.967423 18.473797 13.799805 12.900568 -9.953855 -11.2067795 -3.3939893 -23.541616 -3.1445847 2.537854 -11.16731 28.570477 8.469488 -11.397953 -4.6575503 7.039812 2.6071327 13.278593 -6.193709 0.8622 -3.8732088 16.217737 6.403011 6.6942286 8.549756 -2.749588 1.1786573 -4.8665066 -2.455437 10.008025 -3.8949084 0.7020419 -5.3983173 1.6413281 -5.82927 12.196427 3.6999958 2.1350605 -2.491903 -5.014573 10.016445 0.56732565 -5.6191306 -6.1791315 1.1111536 -3.286773 -9.2394905 7.676349 9.920308 9.6605215 5.9820113 2.1405582 -8.463673 7.316886 9.599995 6.3548474 4.096758 -4.2843266 7.515611 -1.3655462 8.105665 1.5569202 7.2826266 3.1590338 -6.9737816 -5.195625 -17.050718 -6.0197783 3.7312083 -9.758368 -11.622893 -6.7623897 -5.0769997 3.3489056 -6.700328 3.297323 8.505655 1.1696126 3.5894728 -6.9091525 -0.1690494 11.877024 -0.72555554 -3.2380416 -6.254714 2.5090244 -9.282904 -7.5045176 -0.7819517 6.0288014 -3.3903773 2.9213612 -5.3854756 -1.5933579 -2.1094534 7.710467 7.5478797 2.896081 0.8000004 0.81534606 10.837806 -0.7217515 -17.82389 -5.881043 -1.5019581 -5.0179963 -2.8692143 -5.714123 3.7002902 -0.41582033 -5.8558273 3.6100578 -0.44519666 0.7056428 0.24452513 2.842667 5.78692 6.297984 -6.561285 17.468824 6.9963202 4.619458 -11.343576 -0.09240559 2.151346 3.6973293 -11.343725 -5.9269443 2.404191 4.941012 -14.441668 -2.3165126 -6.6298575 6.599025 -2.176257 -0.6983775 -8.987161 18.37628 -5.993358 1.0478599 -11.429913 -5.152411 1.869144 1.4711958 7.003868	Poly[d(TC)] is a single-stranded DNA polynucleotide consisting of a repeating unit of thymidine and deoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages.
86289272	8.13323 23.018164 5.5705595 -10.275132 7.12643 -26.560284 -5.530287 17.29449 1.4276596 16.24431 20.250265 -17.301195 2.2554498 8.184273 6.142174 -10.277344 8.99806 3.6301181 -38.600822 14.274925 -20.238022 -18.288042 -18.042112 -23.561373 -18.647814 10.888172 5.300661 24.612053 -10.737521 -17.103886 0.43657795 -2.1759942 2.6444955 18.890078 26.00093 11.669232 2.3791692 25.261024 -0.37941277 6.2292094 -11.256722 -5.0152483 -6.1893635 -9.223239 -23.84851 1.4351724 5.9232697 1.5703741 -3.1413634 12.278371 24.045101 2.1865244 15.6388 14.102663 19.409807 -9.98043 1.7839682 -0.49423385 -6.991134 -15.754906 3.7390032 -17.209743 10.780668 24.38249 -1.5081465 -0.06397543 5.3119726 1.0385624 8.42503 -0.30273753 1.9909015 5.765904 -23.839909 11.902683 -1.8215021 4.505121 -19.306883 14.15441 7.9812245 7.3071485 -12.079834 -8.74834 0.41217905 14.813182 2.623105 -2.8321464 11.940211 6.478446 23.260954 -15.49255 -2.6066263 1.5200884 12.7116995 2.15243 -6.5312724 -2.4088602 14.462046 -2.6829042 8.816092 7.280025 13.118083 11.160437 -14.915948 -1.9360216 -5.4758697 1.9515941 2.6933703 0.40379506 10.400347 26.252996 -20.455452 -1.1121548 -18.336845 -5.511088 13.548599 -3.0333817 -6.5780096 6.0120034 17.285948 19.905441 25.170748 0.19252999 -24.455496 -0.12709707 15.179457 -32.594677 32.664474 22.134119 -5.775414 25.841738 19.33772 -4.653588 -20.239468 21.274555 31.068085 -2.5029085 10.620897 1.1478602 34.065258 18.040108 -4.508547 -4.208199 5.7613416 18.861454 32.26716 -32.496464 -10.416417 32.29851 -29.51189 3.32198 15.869504 -0.61657965 -28.138851 6.321048 -10.000421 7.347498 20.44597 26.105974 32.904903 -13.623309 -20.421778 4.0535116 -24.127779 -13.461157 14.306399 -9.790475 31.662075 18.52959 -17.94491 1.8166165 8.459918 17.07147 11.117684 -4.740554 -0.04395647 -5.822174 31.661665 10.894804 -8.55356 -9.372891 1.8071735 -1.5694203 -9.255521 -1.5493703 19.86076 4.4784927 -3.5911252 -5.18796 5.2226477 2.9928248 15.818437 18.880041 2.6899137 -5.880077 -3.2163143 10.547834 5.4032364 -0.79419595 1.4603256 -0.0226048 -9.899576 -9.599169 14.154198 16.281473 3.7548964 -1.5413039 2.8860319 -5.3407655 12.728419 11.645583 0.90709424 5.7681775 4.8324537 -3.1480517 2.861342 9.680637 -7.643298 5.8415585 17.144669 -4.106206 -5.955289 -2.9511569 -11.810566 11.288276 -26.894348 -7.0540214 -10.009071 0.879873 -1.246152 2.4658368 0.77351624 13.603079 -8.705626 -7.893263 -0.60449004 1.5214201 23.754366 -5.3847556 -7.338954 -6.9506555 3.8943353 -1.678432 0.39242393 -6.671518 12.350897 1.6928656 1.5457063 -9.958574 -6.544192 6.199717 18.187475 7.139845 4.690335 2.6424425 -0.84470636 5.1946383 9.735705 -24.564812 -10.040896 -5.997902 -1.9726353 -12.43407 -6.987813 -4.932153 8.708556 -2.96991 11.64495 -0.56048054 13.61989 -8.247518 -3.4886463 2.789367 12.670457 -1.0425632 19.920483 14.022372 -5.1722126 -13.380098 5.287094 -1.1025436 -2.7405784 -4.114185 -10.473026 0.107168965 16.670536 -5.5993395 0.9615255 -8.327387 13.203847 0.29747793 17.328257 -2.9115264 17.241009 -5.7945223 5.0682063 -18.79769 1.0984775 8.918434 7.744118 9.227728	(2E,9E)-octadecadienoyl-CoA is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9E)-octadecadienoic acid. It is a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and an octadecadienoyl-CoA. It is a conjugate acid of a (2E,9E)-octadecadienoyl-CoA(4-).
91972260	2.7579808 4.6720967 1.6018641 -3.7865636 -3.8577795 -6.6777196 -4.6166015 1.4097812 -6.064299 5.2694073 7.317808 -9.191472 1.4029045 1.2167476 -1.6825587 -1.3100755 0.542104 0.17216086 -8.121063 3.2522871 -7.2210584 -5.9109893 -3.6871033 -7.3600993 -4.589264 5.2273946 2.1640413 9.323722 -2.778567 -6.1648283 0.7139697 -7.729505 -4.177298 4.757202 8.703319 2.538791 -3.5565362 6.080002 -2.8184419 6.131001 -3.4880219 -4.713314 0.22773337 -0.79797673 -5.0431376 -0.2470886 0.22687712 1.5260533 -1.6681342 5.655118 6.767827 0.3851129 3.5740104 4.311951 3.5713844 -1.3645352 1.6720538 1.5413624 -2.7459586 -2.181353 -1.8000735 -7.084369 0.75742364 10.1084 0.12495756 -0.30412352 4.8997416 1.6000516 1.7578764 -3.523244 0.053027272 3.1900964 -5.4015284 -1.5560954 -0.9624778 -1.4373343 -4.2648287 4.2350674 1.1855769 2.9813354 -4.244926 -0.7350897 -0.16330151 6.5429745 2.9833808 -4.511287 1.353744 1.0510191 8.256555 -3.264396 2.2824492 2.1716733 1.3386761 -0.286746 -3.043888 5.1816955 -1.2361658 1.7499704 -1.7512574 -0.8060141 3.1161776 -0.24207005 -5.269596 -2.0699284 -1.3370475 0.23835304 -2.9806845 0.0007394254 -1.6974603 6.657981 -2.8787553 -5.0782204 -6.858426 -1.1652759 3.4246273 0.009460479 -0.6158049 5.1295047 5.8528423 5.648656 6.1673293 1.5083234 -3.7223425 0.14926082 4.545453 -9.614039 9.188144 9.628223 -1.5308464 3.4824827 9.664497 -1.6068367 -7.1683474 4.9758573 6.3271346 -0.80433756 3.7896445 1.787372 10.295746 1.2042288 -2.7271066 -1.0480994 -0.51729953 4.9693 6.75053 -8.006133 -0.46538982 5.060951 -2.0910847 0.43699265 -2.4635327 0.1992936 -10.049907 -0.44323164 1.6199156 -1.7399641 5.0939407 4.267971 8.053545 -2.3352778 -9.603421 2.8920474 -2.7348843 -7.049006 1.4532619 -2.6963744 6.378581 6.122825 -5.7070093 2.5888436 -1.5432892 8.07125 -0.1637934 2.110105 -3.099966 -1.2575963 7.6619263 8.592589 -5.1735263 -8.12504 2.0675666 1.9031574 -5.4567294 2.3306656 5.6831694 -1.2185433 -2.2697525 0.45767593 4.153542 6.063015 2.8153362 8.40806 0.9706572 -2.096332 0.60033506 2.3652453 4.276701 3.5124018 1.5286803 0.7823017 -0.86996675 0.067779586 3.8969197 4.0610676 2.4572763 -2.0873318 2.1992092 -0.7759051 1.6547177 1.8340774 1.6154095 -2.4957836 2.6291597 -2.8885813 2.2511146 1.6896529 -2.3642533 -4.589346 2.2854593 -2.145621 -0.994118 1.8819548 -4.6523094 3.9788618 -11.160625 0.49971545 -5.244667 1.0798559 -6.261635 4.08218 3.4555223 1.262904 -2.4336011 -2.0773315 4.696366 -0.70598 6.566769 -1.99172 -3.9835622 -2.4950833 -2.0531368 -0.08993111 1.4265561 -1.3533381 3.0743032 -0.32884184 -1.7875152 -0.22738218 -4.107731 1.5256608 7.2594624 2.5315223 -2.406963 3.5169356 0.7551394 -1.7340769 4.7531786 -3.0058959 -3.830688 0.034628034 3.030634 -3.8618343 -1.8686976 -2.970251 0.76168394 2.7939234 2.9127758 -1.7610233 7.4764843 -2.990287 -0.9540637 -3.6824515 -0.96067774 0.76786673 5.2654576 3.4631813 0.64227724 -2.284538 1.4504148 -3.6195416 -5.2458663 1.5383532 -1.7978768 2.6405673 7.2743764 0.576757 -1.2742599 -1.9943473 5.9523196 2.9137533 6.328685 -0.12652946 6.924065 -5.8848557 -1.1650798 -6.9721923 -0.39072618 -0.8421327 1.8527943 3.8769195	Ketomycolate type-3 (XIII'') is the conjugate base of ketomycolic acid type-3 (XIII''). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a cis C=C double bond and a distal oxo group in the meromycolic chain.
232426	4.1660175 5.6228867 -3.063486 -0.7410553 -2.6910613 -4.977476 -6.5632105 -1.074685 2.2714949 7.1218305 5.1217504 -4.7025256 -2.1359124 12.380362 2.221809 1.9431545 9.4934435 -1.405428 -9.083091 6.299878 -5.707303 -8.171737 -7.6558003 -0.72259474 -7.510137 2.051357 -0.41507798 12.433891 0.9838322 -4.4363694 1.1918199 1.4745085 -0.034021407 4.908549 9.758587 -0.9844024 -1.099957 4.2813706 -4.0235696 -0.95861125 -6.1089725 2.4305413 8.973812 -0.3189065 -0.01751768 -4.093423 3.2797468 -2.3987665 -2.082301 5.5148535 4.9076023 -4.770747 4.8909197 -1.6382506 2.8448477 5.159151 -0.48451322 4.6159987 -2.3982167 1.0333579 4.4786863 -4.385155 -3.8766673 7.523438 -2.43415 -2.3115985 1.9859102 5.2783046 2.54232 -4.288178 -4.1746783 2.7372396 -3.6120033 -0.0077136513 4.6264005 -5.5919104 -3.4306772 9.150171 4.0670934 3.9379823 -3.1214597 -2.385634 0.4499566 6.158023 2.147526 -6.829446 5.2595334 -4.5345955 11.10179 -5.390497 3.1624641 -1.6768454 -1.8536321 1.510474 -3.9185503 3.9641392 -0.83864737 0.5478964 -2.8761454 -2.7240922 1.1901776 -8.456156 -8.887628 -0.02181629 8.126559 3.6943233 -5.5408034 -7.152453 -5.7775764 7.035305 -7.5504837 1.251271 5.748867 -0.5268706 6.8407226 -5.864663 -0.3270712 -0.2682843 5.2733517 5.1131625 2.2997327 2.0170946 -4.2433586 -3.2506416 7.124433 -9.618293 9.332246 3.3336287 -5.034695 7.328731 3.2622104 2.070219 -8.418116 2.1973917 8.314446 3.5589738 6.368179 2.7866297 5.3511143 7.365282 -4.3368597 0.70829266 0.19482857 3.5497541 0.17747757 -0.7187064 -4.5137815 5.173862 -5.0473356 0.66368365 -1.7085984 -1.5552347 -5.9244447 1.6545222 3.219578 -2.5214567 6.591791 2.5634546 4.6539207 -3.6054785 -6.5992494 2.1622436 -6.275057 -2.2077582 -8.4824295 -2.7958448 7.8888345 1.5940433 -4.431126 -2.8530128 -0.7986029 2.543548 2.1366706 0.7991351 -2.1281312 -2.966631 -1.0982671 6.198476 -0.6775931 5.0243125 -1.6994817 5.3864183 -6.840251 -1.288125 4.162057 -2.2311392 -1.5005479 -0.42414486 2.0880613 1.9007609 6.303806 4.4517646 4.508058 -4.4411902 1.672333 2.2074704 4.733018 -0.19216466 1.3822111 3.759345 3.5884147 -0.6881632 4.043097 5.4533687 5.2724924 5.8878655 1.7299933 -1.0984136 0.52486116 5.239257 1.1826054 0.13198084 -3.0662284 -4.602054 1.8049929 3.3713362 0.70277977 -3.6141028 -2.8058045 -0.3189263 4.3506355 -6.870012 -2.6546705 0.17751135 2.0232382 -6.4259706 -2.245521 -1.413802 0.29088455 1.8353263 -1.1132009 -1.69966 6.131013 -0.7538498 0.97819203 3.3061028 2.8033283 1.0757883 -0.26749688 -6.0014877 -6.3797693 -3.1157463 -4.624258 2.6656883 -4.6626363 -2.021447 1.1855109 4.287811 -1.2334657 -5.915083 3.0952997 1.2326465 -2.021449 4.0063243 -0.02808011 6.685851 5.183106 -3.5350726 0.25564325 1.0971309 -6.3809237 1.4955976 -4.9362445 -0.39406872 -6.5258465 -4.2912083 1.2005461 -2.935951 4.129543 0.67009187 -1.6819125 -1.2576556 -3.6171534 4.7030926 7.4029126 -2.1655557 -1.6039852 -2.1006198 -1.3989863 -5.814573 -8.571069 -4.986538 1.0781865 2.3038473 -0.34719607 -7.682584 -10.279552 -1.9594251 7.8249073 3.2949054 -1.3372192 -2.7700741 10.615606 0.71351725 -1.7596292 -8.139798 3.222055 -3.2395544 0.04513821 5.55857	17beta-hydroxy-2alpha-methylestr-4-en-3-one is a 3-oxo Delta(4)-steroid that is estr-4-ene substituted by a beta-hydroxy group at position 17 and an alpha-methyl group at position 2. It is a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.
53356515	-4.6757255 3.1879816 -2.80752 -4.456852 0.13910715 -9.181662 -7.630468 1.2223698 -3.272946 2.7842221 10.485787 -10.684894 3.1042275 16.009502 9.769805 -1.2159072 5.7053733 0.3926537 -15.426792 5.1614246 -2.2172887 -6.0323853 1.680612 -9.514827 1.3182901 -2.6054811 -1.0865012 13.508036 -3.6620102 -2.525731 0.52626157 -0.95369196 5.464914 4.006384 1.5005523 6.3313575 0.5355678 2.2892663 1.8705105 -3.60857 0.780102 3.406328 -0.22798695 -10.244625 1.6291869 -5.4903107 10.64442 -6.3222437 2.9942331 8.586233 8.7536545 -2.2934237 5.529079 6.7655473 -1.290921 2.1428785 -7.9827175 -6.461638 -6.0188975 -3.773779 -3.8567588 -2.9156864 -3.0437799 4.7200403 -1.5013831 -0.9351866 1.0173436 -0.1983482 -1.4208221 7.386371 4.7746224 0.5197352 -2.2755709 2.0684218 -2.9675367 -3.5676928 -10.105824 12.722708 10.787649 8.063064 -0.031249255 -5.081857 -1.1987824 -0.65714747 1.1532481 -1.6166111 -1.2533389 -6.5373015 13.149977 -3.3607125 -3.1811507 -8.174204 2.1391454 -0.24608885 4.1464305 2.5367434 2.9343288 0.7636988 -5.4267936 -0.6843666 -0.06932933 -9.573768 -10.014807 -4.6227536 5.3193445 3.7414172 -1.178462 -7.5678596 4.018824 0.189493 -5.3001523 -3.9318879 -6.9713116 -2.721597 8.18661 -5.9977794 3.282729 -0.007662289 2.840922 9.030731 5.25657 0.6758565 -2.2324457 -0.094170466 10.656854 -10.429508 6.7100525 7.80212 -5.421269 3.2068412 5.180598 2.1008174 -12.543174 1.5722002 12.142789 6.537236 -3.661085 -3.157638 7.683026 10.062616 -6.3895926 -1.8206098 -4.121265 5.998994 12.661574 -13.813953 -2.6153114 -0.78806347 -10.598968 3.5539403 10.056583 -5.442957 -20.544294 5.997406 -3.066624 3.5298254 7.290962 2.9089174 2.9406374 -11.350864 -6.5968304 0.555355 -2.4412613 -5.281485 11.423431 -4.209426 12.181814 8.576727 -4.2868524 -4.6477203 1.7264018 4.274267 7.4167576 -1.4236921 2.293419 -3.760996 7.3611856 3.5430062 -6.9443226 1.2109468 7.5035086 -1.4644263 -10.604017 -5.1788483 6.916249 -2.5625718 -10.101149 4.1122174 -1.1619418 2.413427 5.2382736 -0.59239155 2.3467228 -1.3257267 -7.4277434 -1.2734976 5.681877 -3.6835566 -0.46928138 -0.6912286 4.2902365 -10.360662 3.8647137 3.2334323 0.17461874 -0.16581815 -1.3680089 -3.1312683 7.827795 2.6962068 -4.3869085 9.68622 0.6990624 -2.1085403 6.092667 1.6804127 -0.61318976 5.9763603 1.3907233 -4.872446 4.081927 -8.639 -8.307309 -0.6070034 -10.23713 0.57484305 8.721212 -2.8778088 2.008305 -5.1458597 4.7370906 12.192818 1.2847974 -5.171757 -3.2712002 0.6400612 -3.9860065 -0.9472115 -0.5855214 -4.342938 -0.23731169 -5.158405 -4.2400904 -1.5293585 0.66961473 -2.282927 4.6885295 -1.1377869 -3.8309999 3.9106362 -0.8272318 7.1938934 6.0983877 0.05849827 -3.73486 -2.9636714 3.222285 -7.431639 0.840111 -7.844725 -2.5279844 -8.412919 -9.064623 5.5882406 -9.129129 1.1741779 -1.012097 3.1687086 0.78935283 6.0114403 3.066637 -3.972729 0.9455332 13.874999 12.164226 -3.464261 5.915085 7.673211 4.4817247 -0.9805903 -13.915411 -6.943805 -9.755667 9.050188 7.7016683 -6.5610533 6.445013 -0.083710864 9.983647 1.9679235 2.5101748 2.9723172 10.104769 -2.7948723 2.4269662 -6.1583652 2.215427 -0.857785 2.7221072 7.2527413	Prenylterphenyllin B is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3'' and hydroxy groups at positions 2', 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of phenols and a dimethoxybenzene.
52940136	4.151012 3.703246 -1.6413444 -2.6430068 -4.096375 -3.3140388 -4.6940084 0.11365024 -0.7667048 6.3678937 1.7179582 -1.7249403 0.29985234 7.552394 0.19792332 0.27632812 5.4031777 -1.932971 -4.3842955 5.228725 -5.25165 -6.10317 -6.3826613 -3.043642 -4.848444 1.3521155 1.2661684 9.000625 0.1161257 -2.9185624 -0.07284589 -0.47194585 -0.8655186 2.6458294 6.6356516 -0.7231252 -0.30923197 3.8973598 -2.5271854 2.0498958 -4.194328 1.7644143 6.520386 0.74759334 0.8055911 -3.2601519 2.3090234 -2.855781 -2.0974698 3.506726 6.073332 -3.273749 3.7067919 0.019563189 4.088129 3.2074947 -0.06404379 2.5539653 -1.4365538 1.8555844 2.2151747 -3.0806289 -2.5982585 5.244628 -1.4294589 1.5674576 0.9088172 2.720887 2.9779685 -2.4532928 0.00074231625 4.092463 -3.9545784 -2.5411165 0.79953045 -4.7992578 -4.5611534 4.2798357 3.268003 3.2514026 -4.5666122 -2.0812778 0.939683 3.6097062 2.9867806 -5.1068354 2.5828218 -2.2649176 7.354983 -2.50669 0.7930832 0.76249146 -0.97201174 3.1300044 -3.3628345 2.5195038 -0.2004443 -0.7206992 -2.4822974 -1.3477027 3.4259908 -6.751816 -6.6121554 -1.0355133 3.2128801 0.39256984 -4.547148 -4.772865 -2.8092196 3.9781494 -2.4198656 -0.20454203 0.9566503 1.0935154 4.0151973 -4.15856 1.5040904 0.3491634 4.3822055 2.9021354 1.3270167 0.22434953 -1.552615 -2.8257303 3.7148156 -6.9470983 6.5986176 2.5203123 -2.5578752 4.131039 4.258632 1.3819449 -8.69501 3.0351517 6.4036613 2.480547 3.3048842 1.7742488 6.1584563 4.278379 -2.7749286 -0.29963866 -1.746922 3.5407698 1.697272 -4.319656 -1.0606511 3.8464758 -3.762566 1.7135949 -2.6484437 -1.069108 -4.8729177 1.3818499 3.5298223 -2.2021468 4.662029 3.1184382 2.63683 -2.3222048 -6.0036726 2.0181966 -2.928963 -3.1008525 -4.737801 -3.6941056 4.1118245 2.2246382 -2.7641578 -0.28856716 -1.5913527 1.6015066 1.7868071 1.6203867 -1.0762371 -2.1299644 0.71925026 5.424121 0.83555096 0.93174404 2.7186937 3.796447 -3.1351044 -0.93284523 2.914865 -3.4964848 -4.614461 0.44696498 1.6737854 2.6159534 5.09014 4.3331904 2.6732044 -2.142996 -1.3304386 0.29362673 3.0597055 -0.03077738 1.7345771 2.2886376 0.35066533 -1.9605331 3.377585 4.7661047 1.1656128 1.5057061 2.3084226 -0.510846 1.9599926 4.7087855 0.82123 0.50507164 -1.2071335 -1.5686699 1.7935618 1.8268876 -1.0085275 -3.473358 0.18716586 -0.8301928 2.125687 -0.982298 -2.7650983 2.0523798 -2.7936769 -2.6269066 -1.5115737 0.41976717 -2.3721066 1.2901748 -0.039708063 -0.047859848 3.703588 -2.484401 2.7562718 1.5763721 1.6899308 0.114101574 -0.10600242 -3.2675636 -1.7590156 -1.7626315 -2.0622258 0.21522555 -2.1849117 -2.1335478 0.31557837 2.700748 -1.429148 -3.9897077 1.7832687 2.4902294 -0.38376433 3.1728137 0.5042869 3.530873 4.4909554 -3.588851 1.2127267 0.5038898 -3.8048253 0.61365026 -3.8436725 -3.6931303 -6.339004 -1.040667 0.2741912 -1.4003448 2.4695082 0.56176835 -3.2772193 -0.19395456 -0.74323666 2.9256635 2.7403884 -5.2660875 -0.08017199 -0.91001356 -1.6966922 -3.3185756 -6.8741546 -2.0009394 -0.62654114 1.107086 -0.5014417 -5.9536614 -5.1332035 -1.7959154 3.327052 2.3731775 0.9354219 -1.822056 6.7662287 -1.0120246 -2.0473206 -7.0403233 1.5251197 -1.6182153 -0.036351524 4.251903	(+)-artemisinate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (+)-artemisinic acid. The major species at pH 7.3. It is a conjugate base of a (+)-artemisinic acid.
12437	-1.8813249 0.3702522 -3.3780143 0.08245756 -0.80019945 -0.026510417 1.25333 1.2581799 -2.833199 2.6815639 2.0215101 -1.7828352 0.42827386 0.26292422 3.1276722 -1.2174532 0.6566889 -2.1110976 -4.872424 2.4927917 -1.2248313 -2.3335195 -0.740496 -1.534664 -0.5706206 0.9431126 -0.43883988 0.7811031 2.0509 -6.7519436 1.8976383 0.9478032 -2.719957 4.909584 4.299296 0.8491544 -2.1882358 4.0546527 0.97605956 -0.5683529 -0.59486353 1.3040684 0.83640903 -1.8728702 -0.383931 0.89888895 0.5621747 -2.2327468 0.94811106 1.9058073 1.8246458 -3.431809 2.9220142 0.34172094 2.0726883 1.0353519 1.3576787 -0.7493544 -1.0780599 -0.68527126 -2.5347016 1.3090101 1.9451979 4.920549 -4.395081 1.7154002 0.6616441 -2.034601 -0.74832314 -0.70872015 -1.1251978 0.36318967 -3.4432592 1.1424705 -1.0078094 -0.21478097 -0.33128053 -0.55941695 2.6160398 1.785074 -1.5225127 0.3561051 -0.7874798 1.9074466 3.2478743 0.1452844 2.0081863 0.2650488 0.21548516 0.087366425 -0.61367077 1.5116322 -1.4670483 0.59289545 -0.3041209 0.22791895 -0.25275388 -0.70975643 3.207678 -1.5065012 -0.1444039 -3.02242 0.7911423 0.4624337 -0.49089554 1.7598623 -0.5265903 -1.9068471 -1.9235902 0.083422184 -3.6295962 0.13859631 -3.927654 -2.7814097 0.5004723 0.027378947 0.3723933 4.053466 -2.1954567 1.3280768 1.3638853 0.29899636 0.62244755 1.087293 0.9596453 -4.108355 3.600325 2.257016 -0.03692288 2.0331311 4.0356717 -0.99692976 -5.69445 3.9446483 0.8461826 0.43061152 1.2131882 -1.1363181 2.1794522 -0.33330956 -2.2785065 0.35440835 -1.6138375 -0.5531832 0.94387954 -1.1180974 1.2145262 0.7351951 -2.0768461 0.63972867 0.27293384 -2.18405 -2.7897165 2.653299 0.3119764 -3.6511781 0.27845466 -1.4187163 1.9123853 -2.5576105 -1.663884 0.23212503 -3.8327873 1.3329287 -0.3101455 -1.5947341 3.9990604 5.211203 -1.2312533 2.1270616 1.588696 1.4464667 1.5295677 3.6351347 1.5477449 -2.7275844 1.7540019 2.8082528 -3.5678265 -0.71351093 1.0951283 -0.015946237 -1.5115231 1.3727999 0.5965039 -1.2153766 -2.7994611 3.0411463 -2.0691485 -0.29998687 2.1584148 0.6085495 1.4827287 0.73550385 2.0890777 -1.6513904 1.2097325 0.033401564 0.42876118 2.756978 1.8673496 -0.8049201 0.69284177 -0.827432 -0.0900307 -0.8005494 0.9208481 1.4536191 -1.2790459 1.2067456 -0.17035365 1.7961726 3.1199865 -0.4944669 3.3768263 1.6799953 -0.3624285 2.7488904 -0.57850915 1.0378982 -1.0845413 -0.7987324 -1.1479299 0.8340888 -0.8900697 -0.19763808 0.63779074 0.32303345 -1.4260789 0.6206668 1.4365484 1.7005403 -1.7288353 -0.2761091 0.77669644 2.9229527 -2.5833023 -1.54006 -0.7324062 -0.6749364 0.09950572 1.7223715 0.8050705 0.01854944 -3.913898 -0.30289108 0.3114173 0.9373118 -2.3643963 0.11119458 2.0861225 -1.3672677 1.0074961 2.8458076 0.2069945 0.6065573 1.6270382 -1.6445178 0.9917694 -0.9095114 0.77719736 1.2206357 -1.210165 -0.7355207 -0.6846829 1.740854 1.8783914 -0.19089592 2.087062 3.241046 -1.9071522 -1.3330369 1.0476105 2.3581562 2.228294 -4.566887 -1.7660775 1.711658 1.0136223 -2.8454885 -4.3465176 -0.60462433 -0.18327643 2.3022866 -0.5617687 -0.6074352 2.8710632 -0.6113086 1.0714238 1.5021825 1.5855261 -1.8423008 1.6942252 -1.0997963 -0.8420643 -4.322045 1.9169201 2.9124599 2.6481695 -0.26579693	1,1,3,3-tetramethylurea is a member of the class of ureas that is urea substituted by methyl groups at positions 1, 1, 3 and 3 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
71768117	3.0269735 11.850226 4.7830276 -12.392918 3.8996472 -21.471437 -5.314791 8.83112 -4.5908823 7.8394012 12.237096 -16.827454 -2.9149117 -0.38027778 1.8927143 -8.719294 -1.241344 4.7399597 -29.348957 6.3038073 -15.176539 -14.079506 -4.241187 -24.519098 -10.256232 12.720265 3.2352962 16.804632 -11.47221 -10.548986 2.5868611 -8.821542 -1.6048943 15.526291 19.307564 12.137422 -10.623544 26.610111 -5.0170774 11.388941 -8.315467 -13.935811 -0.9996568 -0.828469 -18.50712 -0.5538324 -3.013934 7.365885 -2.8095772 22.366432 15.056957 7.678602 15.555522 10.306742 13.993463 -9.267041 0.29550284 4.5389886 -0.80982864 -7.9561005 -0.9804431 -22.288322 3.8762653 22.892076 5.233965 1.4034262 2.2396004 -1.1492937 4.6894937 -6.9448223 1.0809865 -1.3335247 -10.62588 11.108879 -4.5937223 -1.6521125 -11.158284 16.133175 3.3376973 6.6581006 -15.022246 -6.4842224 0.13848577 14.320882 5.941025 -3.6290271 7.634192 7.269665 25.16583 -10.764109 4.5051537 8.167206 6.6000595 -1.115169 1.7077322 -2.617312 7.2132044 0.3760433 6.548388 13.005405 11.261604 8.654473 -15.31719 -1.8610159 -7.8106475 9.378199 -0.71902084 4.652902 6.992921 16.444588 -15.641711 9.437209 -11.021188 -4.9131937 9.348268 -5.8544245 -6.621131 11.054117 14.71184 22.184935 25.322464 8.777853 -17.83643 -4.2957125 11.837721 -33.18392 20.55894 21.716356 -4.931934 13.928503 20.012354 -9.476205 -11.229395 14.965874 20.934195 -3.7323008 10.874581 1.0182617 28.29053 4.02867 -15.997439 1.272083 3.9139867 9.943023 30.679922 -28.460968 -12.662215 24.844372 -19.016233 2.055092 10.459154 -0.9437914 -12.731809 5.889807 -8.546917 9.177275 17.10544 20.944954 32.385235 -2.6934395 -23.48214 5.2646794 -13.353104 -11.739195 15.889679 1.5386709 24.114212 15.994494 -12.65687 11.166986 10.582853 22.839184 1.6026527 -1.1103194 -6.5974994 0.095337406 31.35252 17.493938 -22.871365 -25.273125 -3.113897 6.6544003 -14.183343 3.7997591 14.198004 7.9393935 -1.3720505 -3.3703268 12.68335 15.43301 8.365879 24.863625 -2.3913686 1.3485944 0.6110586 5.0372753 4.6648293 11.535215 8.9931345 2.1983237 -10.068621 -4.554714 10.24793 12.039014 7.0510173 -11.767607 -0.7281091 1.0983734 2.3836234 6.0729623 -5.7155128 -3.2040749 4.418062 -16.684616 -1.8438184 3.901052 -11.963344 -4.102687 14.952359 -10.500517 -8.332006 9.48738 -8.861123 12.30178 -30.835732 -1.9348754 -13.959649 3.6107886 -8.156586 17.064781 0.50349325 6.5525823 -6.8568544 -5.754721 1.7133119 -1.1145338 24.015717 0.6605573 -16.672916 -2.5575314 -2.774146 -6.933877 6.167056 -5.415367 10.875989 8.40148 4.64732 -9.732187 -9.098038 12.49607 11.056496 2.1812472 -3.3520777 8.235911 3.9484968 -2.843591 11.195039 -18.747416 -13.806449 -4.294381 1.2513287 -12.266898 0.14949155 -7.743344 9.743614 -3.785265 6.4288683 -6.2866917 17.286343 -5.916813 -7.229711 -7.460721 -0.61234736 5.8840556 11.625397 24.646414 -6.695019 -9.3884735 17.220577 -4.822887 -9.454022 -2.3269162 -4.8301754 1.045708 23.736265 2.1251163 0.47803515 -2.969198 18.531532 12.13702 17.560497 0.33900893 20.71067 -3.979926 6.876565 -18.271719 6.084982 -2.285864 12.602242 9.437096	1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxystearoyl. It is a galactosylceramide sulfate and a N-acyl-beta-D-galactosylsphingosine. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine(1-).
25201008	-0.2700644 2.8971312 -0.3604432 -0.95645857 -1.51172 -3.9644732 -3.3033009 0.7412701 2.0747101 3.1609058 1.0494611 -3.044866 -1.2410313 4.9189587 1.1973171 0.41626993 2.413442 -1.1530142 -5.4644914 2.5487728 -2.439745 -4.6992397 -3.6325295 -1.6965882 -2.1961713 1.2210844 0.26017854 3.9026828 -0.37506625 -2.591796 0.057779264 -1.6300911 0.9526773 2.633666 3.7030284 0.7784327 -1.6201224 2.0686464 -1.9709649 0.9563683 -2.5393066 0.34266144 2.6303399 -0.13702399 0.11547695 -1.1268327 1.145544 0.03496425 -1.0278014 3.3938677 2.5104303 -1.9646761 3.2382722 0.4256998 1.8813596 0.506266 -1.6594214 0.64405644 -1.3026133 -0.27290276 0.55890256 -1.5685949 -2.0010383 1.6639479 -0.6832211 -1.1666261 1.7092016 2.4282823 -0.766986 -0.91546047 0.3480184 1.6539929 -1.4057925 -0.3803808 0.4443307 -3.0607083 -2.5151162 3.102973 1.9380417 1.6937265 -0.85853386 -2.4229367 0.13943061 0.72572273 0.8451894 -0.8189379 2.3831925 -0.0025465786 4.3307853 -2.7320938 -0.105554044 0.35171658 0.14240395 -0.32981223 -1.1964489 0.8040652 1.1460009 0.9615295 -1.6672658 -0.87230235 1.2455755 -2.2433596 -4.9737287 -0.4608979 3.0986104 0.33871984 -0.542153 -0.29879144 0.113187514 1.5549382 -2.766833 -0.3359715 0.5965356 -1.0883604 4.560673 -1.9193865 0.1524372 -0.7683064 2.7088091 3.1241913 3.0813487 -0.29553244 -3.5874453 -0.9182236 2.300733 -4.462723 3.7575753 2.6154292 -2.1340387 2.7018511 2.2605445 1.1459123 -3.7460642 1.9527112 6.33145 2.672864 3.36974 -0.12479658 3.9531715 4.070348 -1.7706475 -0.11842252 -0.2855048 2.0482023 4.591584 -2.3641706 -1.7483115 3.3927293 -3.6146243 0.73731977 2.3279576 -0.3671846 -5.8195195 0.15379184 -0.094427094 -0.15529859 5.386595 1.6333842 2.7034678 -1.4279798 -3.6082318 1.2493988 -2.590944 -1.2163492 1.1375331 -2.1226044 5.3869233 1.3111888 -3.3667707 -1.3822764 0.63590896 1.9523121 2.3134985 -1.437083 -0.666332 -1.0855497 1.6594492 3.2049794 0.31734407 1.2709277 -1.1615933 0.3917679 -3.5510688 -1.3169858 0.7123738 -2.5657632 -0.09748384 0.12986666 0.84743166 -0.03723422 1.6724856 2.2337153 0.9382442 1.4203387 -1.4144148 1.6923168 1.7885679 -0.95288837 -0.2745898 0.6529128 0.2861219 -3.4837604 1.9345226 4.2017417 1.1543319 0.828762 0.3377059 -0.87594044 1.3379853 2.5645223 0.91058385 1.2182493 -0.85552 -1.6228826 0.16651712 0.8522537 -0.79800516 0.78508925 0.16845141 -1.5737834 0.9259855 -2.743382 -1.2581545 2.2261052 -1.0834413 -3.4005404 -0.15428545 -1.0388385 0.4344858 -1.2133832 0.40025684 0.6054596 2.6293545 -0.22736317 -0.7207463 -0.05736218 1.4013301 -0.22685403 -0.29051876 -1.8155998 -2.0152109 -2.2798002 -2.04748 0.059232626 1.3975644 -0.4680155 0.9100902 1.1971728 0.056447923 -1.7251494 2.1272135 2.0467496 -1.4355216 2.0801706 0.2526348 0.7556989 2.2229908 -3.5691726 -0.38862175 0.07903808 -1.5745306 -2.1243005 -1.4378364 -0.23063847 -2.4473565 -1.1438733 1.6252824 0.52799577 1.3278618 -0.07579126 1.4257985 -0.14011605 -0.8576147 3.3011487 3.8117244 1.1725191 1.440139 -0.062392637 0.84332854 -0.26066318 -3.4166305 -2.2003314 -1.1889967 1.1993812 3.0485482 -4.3461404 -1.982783 -0.18405318 3.663952 2.5510728 0.643479 -0.7598696 5.287475 -0.4761354 0.5995879 -4.616524 1.6141067 -0.8177498 2.1238887 2.7200933	(4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate is conjugate base of 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3. It is a conjugate base of a 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one.
75783	-10.851335 5.9167495 -20.053452 -6.3564663 1.9294064 -36.723667 -26.653934 10.313194 -16.21859 22.880436 36.074005 -37.609135 0.30017287 24.93378 27.882538 -11.348649 6.0289707 -3.533328 -53.315884 16.140713 -30.40633 -10.946176 7.777422 -18.250572 6.1940584 -10.452583 -1.9901863 22.421663 -26.49853 -22.573795 -17.48682 -4.3157196 5.846107 20.148493 -9.892404 20.761787 -5.0212474 12.1487875 3.4893563 2.5021298 -10.843289 3.7074234 -3.1101477 -2.5714169 -6.9887633 -3.9808764 40.91806 -25.596855 -21.63131 20.840715 26.030552 10.831397 20.624998 20.212431 0.02801019 8.682093 -32.985428 -5.1204915 -21.91432 -6.492202 17.773888 -2.151027 -4.2460575 -10.618853 -17.022186 9.758581 10.740302 13.127884 -5.532271 11.2111 16.892853 -9.8185625 -12.120458 4.250334 -17.234276 -16.379122 -25.554493 20.273144 43.52319 41.29906 11.112409 -28.478552 -14.64343 11.701794 -9.18759 -5.549754 -11.331778 9.434822 28.387794 -0.47370264 0.19796935 -21.623762 -24.862312 7.5166388 4.69958 13.264061 30.41131 -16.471153 -22.187181 12.422285 -22.543587 -6.983818 -30.770252 0.48987454 18.912184 -7.3060737 -3.0688527 -21.38089 12.67878 7.122656 -47.996162 3.7566183 -8.469385 -13.72824 23.600912 -0.5729006 15.407715 -0.89507616 -8.048599 36.06862 20.32204 -17.94891 -21.324709 -26.851025 34.20781 -9.045952 22.088665 19.78638 4.065159 16.645819 15.226077 -4.443618 -15.76333 7.8219185 9.743086 -3.2334003 2.9763567 -37.475838 4.73098 19.789501 -22.882656 -9.914667 1.9188058 4.1615686 49.882465 -7.3459826 -19.945717 14.401804 -18.915691 -7.1633263 38.893105 -30.140596 -23.750788 -9.623227 -4.289147 -0.02384615 16.683569 -4.896454 -2.1610484 -9.466604 0.114703536 -2.8975134 -24.647491 5.740175 30.518085 -18.67913 34.460625 10.162017 -18.921675 -21.750969 13.662728 1.0471963 25.710602 -4.9467053 13.288447 0.89633965 33.238598 11.068356 -20.79539 -4.4193954 23.119427 15.057745 -18.710413 -9.388288 8.988112 11.446755 -24.78816 16.838896 1.6080918 -1.2339339 37.586334 6.4668303 11.91869 3.776483 -30.95375 -14.212772 20.13316 0.91852397 -7.4280577 -17.049377 -6.059913 -58.996582 19.583275 21.245079 7.5783873 12.782899 3.1002302 -4.088975 35.847904 22.239365 -25.75805 36.471577 3.334267 16.635662 22.75916 6.1367416 -3.2455366 11.779033 -12.143101 -12.636033 -2.3042831 -40.36438 -26.226374 -7.462373 -18.88532 -6.5836077 35.94681 -10.301352 17.73348 -12.384615 10.923603 45.620983 1.5203559 2.0986586 -12.61302 5.796078 -9.403892 -0.022281751 1.4140892 -8.908007 12.455063 -31.766472 -13.35763 4.1783686 -7.6893477 -2.1119153 34.04965 -7.836399 -10.578945 15.87755 -1.482871 29.341557 24.3323 0.3934536 -34.19982 0.4202212 7.472922 -15.514194 12.039731 -19.65233 9.729375 -20.297285 -4.502982 19.365438 -27.677553 -6.869057 -10.862335 20.515503 1.5983188 25.869164 10.684558 -10.523632 5.841679 55.758545 43.905823 -21.511326 20.826385 21.91302 17.199389 -3.3020506 -34.167336 -37.114624 -22.142382 27.729445 42.410015 -25.850155 32.252514 -6.5378494 22.839445 3.2263744 23.988853 -8.792664 32.762432 -11.757349 5.53712 -13.250043 -0.07134977 14.423529 25.416634 10.729521	Sirius red F3B is an organic sodium salt resulting from the formal condensation of Sirius red F3B (acid form) with six equivalents of sodium hydroxide. A polyazo dye used principally in staining methods for collagen and amyloid. It has a role as a fluorochrome and a histological dye. It contains a Sirius red F3B(6-).
10377	-0.24410579 0.6483391 0.70203984 -2.8990366 1.7830799 -3.859492 -2.7887597 2.1611176 -2.9705946 1.4950736 4.0357637 -5.6451178 1.7374488 4.2516346 3.1638715 -0.8318968 1.8129576 1.0011764 -5.529483 1.1863375 -2.8732655 -3.8570082 1.1283958 -5.785734 1.0493723 1.6172874 -0.11835104 4.129711 -3.05398 -1.8884262 -0.54478055 -1.8986771 0.76161766 2.564099 0.23477836 2.4392796 -0.441839 3.2180943 -0.1422432 0.43994537 -1.8781542 -1.9155113 0.7507365 -3.549274 -0.94217175 -0.70829976 3.130659 -0.98553884 1.5117309 4.8390837 3.059603 1.0316006 1.483006 2.606269 -0.8677005 0.12183857 -2.4120772 -2.2181692 -0.7240931 -0.90919024 -2.8424 -3.5691056 -0.004959263 3.1582546 2.37243 -1.0345234 -0.35430282 -0.78381675 -0.30378348 1.4597446 1.676855 -0.33356112 -1.3326881 1.3669809 -1.746 -2.1809242 -2.1571753 5.283707 3.146175 2.460366 0.2533793 -1.4292852 -0.073742256 1.2758843 0.7021221 -0.18760642 1.0526854 -0.9240175 6.3346124 -2.489644 0.50277007 -0.93441176 0.13384213 -1.1249957 1.1024511 0.08230166 0.7194669 0.96012306 -1.828069 1.5302352 1.285665 -1.8931491 -3.865432 -0.79093474 0.61185986 2.0127704 0.50272995 -1.6679558 1.2603058 1.1874794 -2.6906517 -0.5465773 -2.5510204 -0.7773082 2.8200731 -2.2941556 1.4930997 -0.37734938 2.07614 4.676706 3.8733945 0.5780933 -3.3277173 -1.6039075 4.41754 -5.4430847 2.450042 4.9645185 -0.1154499 1.2011268 3.4200327 -0.9540018 -4.1629624 -0.4599383 5.490264 2.2580037 0.11520898 -0.40398264 4.909778 2.6393788 -3.5338662 -0.035787787 -1.1009666 2.0849142 6.064293 -6.2309065 -1.5894986 1.1846528 -4.266929 2.038492 4.2703104 -1.4943343 -7.1365967 1.2849604 -2.8198833 2.1608446 3.4382823 2.2801306 2.4520907 -3.6578014 -2.8135102 0.24767901 -1.3522648 -3.0770333 4.944907 -0.9360764 5.047856 2.616794 -1.0916698 -0.8665555 0.6223846 2.930896 2.6103761 -0.20148158 0.45940095 -1.1566185 4.266415 1.2961261 -4.4766183 -1.2248977 2.7111235 -0.030963182 -4.8586893 -1.14072 4.197546 -0.037914276 -2.6585355 1.3026078 0.1766974 3.2730994 3.022274 1.9713863 -0.62842405 0.16460575 -2.8336372 -0.16043054 1.585361 0.67571926 0.5036706 -1.0457683 -0.09006867 -3.80924 1.5834137 1.1837322 -1.7122401 -2.1140652 -0.59065914 -0.8174125 1.6278578 1.5047843 -1.3100665 2.5562148 1.6071225 -2.2888489 1.8422811 -0.17919849 -2.2367349 0.7830385 0.8696624 -2.4171739 -0.21792795 -2.600681 -3.7761266 0.12190958 -6.1138697 0.25322205 1.4963284 -1.5963283 -2.0612109 -1.9636632 1.3755345 4.0812845 0.550704 -2.3567958 -1.4060174 0.8186024 1.1393595 0.92178917 0.63773894 -0.6343334 0.26703683 -1.9052681 -0.35278755 0.1914501 1.4935119 -0.53263223 1.8008776 -0.67890275 -1.774386 1.7298105 1.751399 3.094193 0.15050782 0.9859484 -1.3199753 -1.4595227 2.2681472 -2.8461547 -1.3986098 -3.9128714 0.88383514 -2.8793736 -3.433089 0.8823517 -2.6586175 0.10362242 0.26239476 -1.2295825 1.9999428 2.1694312 -0.07549324 -2.3362443 -0.06761409 5.1231155 3.8945198 0.0024994314 0.7151302 2.0864098 2.172631 -0.9448322 -3.6714616 -3.491984 -2.6195352 2.11352 5.1290975 -0.9835036 2.6617067 -0.672508 4.1910663 1.5700666 2.3386855 1.1200361 3.6155317 -0.8495576 1.1909966 -3.861046 2.0872293 -2.135997 1.0766343 2.3252976	Olivetol is a member of the class of resorcinols that is resorcinol in which the hydrogen at position 5 is replaced by a pentyl group. It has a role as a lichen metabolite.
5281640	-2.434231 1.798996 -1.1241746 -2.08678 0.16542904 -7.2307587 -5.3480606 2.7255876 0.046279907 0.8782261 7.2388325 -8.389602 -0.44262743 11.585635 6.734291 -1.0933733 5.253341 -0.07901232 -10.594676 4.6637087 -3.7611313 -5.1779766 0.6454098 -5.3108754 1.9966136 -0.81428564 -1.4059577 6.659454 -2.791714 -2.2157698 -0.2694626 -0.99463046 4.367258 3.2662325 0.37336108 3.2435265 0.30666652 2.5176404 1.5197663 -1.7302877 -0.7548543 1.7586666 -1.2774246 -7.0315247 3.1854765 -2.2404754 7.1648164 -3.4807887 2.218265 6.4598107 5.364892 -0.8161076 2.440121 3.965714 -1.7022862 1.6923132 -5.4389167 -4.721253 -3.1493568 -1.1642321 -3.0004542 -1.8400115 -2.3415368 1.2461923 -0.7562577 -1.330461 0.85557395 1.9352187 -0.8830938 4.001166 2.8625572 -1.5038407 -0.5081541 1.4397079 -2.5242386 -4.3484745 -6.4579263 9.982155 6.999579 6.9130216 1.2655624 -4.537216 -0.08297649 0.13554537 1.0949074 -0.57349294 -0.9515077 -2.3529763 8.715836 -3.6239383 -1.1398641 -5.9757395 -0.726226 -0.18593852 2.3699417 0.28193253 1.5259643 0.35192585 -4.2553062 0.5505816 -1.6283472 -6.6878004 -6.49426 -1.3294382 4.47437 2.0474865 0.7877624 -5.229907 2.33085 -0.95993936 -4.464453 -1.35033 -2.598043 -0.07473113 6.900714 -3.8248909 1.2995137 -1.4525195 2.5291717 6.7595015 4.2112226 0.3206644 -4.6393266 -2.587198 7.263277 -6.214188 4.656741 4.96108 -4.552026 1.8169985 2.9704828 1.4255587 -6.6330414 0.68634796 9.418558 5.105482 -1.9509101 -3.6169639 2.1842537 7.4882054 -3.3365579 -2.5011208 -1.9746796 5.2349944 9.4426775 -4.9875693 -0.6619936 0.35850704 -5.1781845 0.26289678 7.9388766 -2.6895916 -12.381501 2.627671 -3.7368298 2.305786 5.1382537 0.7677145 0.52658653 -7.627365 -2.438019 0.07778333 -1.6144742 -3.6790993 9.505587 -3.1720762 9.351667 4.5000157 -2.690381 -4.030155 0.6827039 2.444036 5.470555 -2.3691087 1.7037716 -1.0378772 3.7181964 0.4059736 -3.7164147 2.9204676 4.314785 -1.5434669 -7.7044506 -2.9969184 3.3456593 -1.964583 -5.720001 3.2798011 -0.53412145 1.0791564 5.138141 -1.833114 0.2786349 0.60849404 -6.1242995 -1.424403 3.2999322 -1.9313583 -2.4498656 -2.0898542 1.4739181 -7.1848583 1.6338009 2.792638 -1.2131872 -0.17374316 -1.4375018 -1.922637 4.1907883 2.0274613 -2.6088848 5.159175 0.22140186 0.0089325905 3.9030142 1.6836649 -1.0076711 4.5182867 -2.092019 -3.503486 1.7559185 -7.5565205 -5.3433437 -3.1577232 -4.9343276 -1.3850359 7.425055 -2.6917388 1.8267847 -5.0775013 3.6422884 8.991532 2.4215531 -2.5656598 -4.1760955 -0.58153105 -1.7593749 1.4344624 -0.22284406 -2.3631256 1.3246406 -5.4176993 -4.36432 -0.28964573 1.3573503 -1.649781 3.650901 -0.26758417 -3.3093576 1.0235791 0.86391824 4.8712726 3.9604807 0.049714036 -3.8687406 -0.6622902 2.4267669 -4.598283 1.5972499 -6.97132 -0.35882533 -5.068918 -4.7327056 5.1543074 -7.0489893 0.04651849 -1.6841226 0.26167813 0.52791 4.9299645 4.1390076 -3.568401 -0.19016244 9.621304 9.251783 -1.9585454 4.0017815 5.0001235 1.8086023 -1.4904634 -8.105971 -6.42105 -5.173297 6.134557 4.753586 -4.1723657 3.2640235 0.10913266 6.8332434 1.58849 0.66766465 0.95412487 6.873922 -2.0969262 2.3115873 -3.6977065 1.7405746 -1.9753304 1.9258169 3.8406296	Isogentisin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3 and a methoxy group at position 7. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
136187650	-2.6514313 11.332406 1.473176 0.5918856 2.2348628 -22.581484 -3.7810402 4.485362 13.551961 6.9611645 0.4929052 -11.257377 -8.819801 15.548314 7.33103 -3.5813015 7.2963147 -6.954828 -31.229937 13.608148 -9.862575 -17.365189 -13.982065 -7.8609743 -9.288278 2.6743457 1.0659826 8.320052 1.0289011 -8.530201 2.541626 -1.8395873 6.6048365 11.317018 19.686733 2.3058217 -2.387446 11.227362 2.4034214 -1.5488316 -9.875225 3.0198214 -0.5765413 -1.5819333 -5.079798 -0.48345828 2.273957 5.6696076 0.21749488 19.755756 10.650802 -4.265995 11.341739 2.948266 12.956215 -2.246665 -3.9045653 2.8024275 -6.6588073 -4.7430153 4.1436324 -7.1343217 3.0683217 5.359832 -7.8305297 -0.68739545 1.7728174 9.462497 -2.8684206 -5.7654715 1.5697585 6.403081 -11.792611 1.979219 -0.7581357 -5.2231607 -14.400227 14.663343 3.3295 6.1430674 -7.44648 -10.399981 -1.6671759 5.6311083 2.9916372 -2.8505273 12.204527 3.2839954 9.613688 -7.2493596 -1.221161 -1.6766499 0.97553164 1.9460142 -1.8186029 -3.720058 6.702829 2.5740507 -3.0672517 -3.8053777 5.432417 -1.3655779 -18.454369 0.12699011 14.219475 1.9953796 4.615135 1.5445473 1.5085791 4.921586 -8.946735 3.0642896 2.7098978 -4.2138896 19.535572 -11.5291 -0.74443257 4.4948187 13.466642 12.35756 12.738251 0.43382296 -18.259192 -4.447711 10.123523 -19.018082 21.372889 8.663212 -11.908849 12.614624 5.906402 6.246573 -15.878502 16.832283 28.391094 4.9493537 6.5075336 -2.9831016 17.122135 18.894615 -5.784027 -3.4681635 5.163018 8.351536 25.273592 -6.1933036 -8.813868 18.073784 -17.944542 3.1661775 14.409395 2.095059 -20.366724 2.8255389 -3.551711 5.2719145 23.312288 10.036921 17.8796 -9.216465 -16.56277 -0.9871201 -14.236128 -4.4042063 8.529097 -8.364834 31.874134 8.685587 -10.69139 -2.193181 5.6209955 6.7429504 12.85064 -6.2305784 1.1644349 0.04990767 11.464449 9.601178 -0.17199457 2.3765664 -6.1758256 0.63009095 -7.68323 -2.741285 7.810742 -7.9503207 0.6550006 -6.8677106 3.1466682 -2.7097003 12.686451 3.949123 -0.71831554 5.4222727 -4.768544 8.523181 0.6043863 -1.778046 0.44877946 1.5618204 4.0706534 -8.329169 7.2745094 13.535832 5.7207613 2.0138674 0.3712145 -4.978778 4.8157115 9.441084 2.5194273 4.946155 -5.1370764 1.035667 -2.2133229 9.535795 -1.4343686 4.609275 1.983043 -11.2986765 -2.730108 -12.448746 -3.5816743 7.6700954 -7.97723 -12.724589 -7.5228887 -3.7058375 6.241432 -1.2116753 -0.09095918 5.760211 2.333315 1.7635757 -4.6322446 1.0723625 13.882954 0.2590914 -8.471309 -5.231265 -2.5090108 -8.996091 -6.035444 -1.2129048 8.332369 0.60395306 3.2267787 -6.688163 -3.8358908 -2.2230513 6.9330807 5.862984 -3.2714336 6.718318 6.0757933 9.174806 2.748219 -20.403929 -6.243015 0.633336 -8.7362585 -7.4749956 -1.3795943 3.049558 -2.9236414 -4.6801567 7.2986903 3.6633523 7.358843 1.5288539 2.3860023 3.9181542 0.7297169 1.9635032 18.898666 10.577938 3.820556 -6.533083 5.483289 3.9932745 -0.30349812 -6.3225026 -0.16578436 1.0897754 11.042966 -11.967905 -6.2502294 -4.0252132 11.582326 1.6065823 2.3543441 -5.9355893 21.596233 -3.1437168 3.0408545 -15.995924 0.072095826 -3.130672 5.243947 5.136339	O-5''-beta-D-mannosylqueuosine is a 7-deazaguanine ribonucleoside that is queuosine having a beta-D-mannosyl residue attached at position 5''. It is a beta-D-mannoside and a 7-deazaguanine ribonucleoside. It derives from a queuosine.
91540	7.6873074 12.168249 -1.1198951 -3.631856 -6.8834476 -19.624435 -5.367896 -0.4716636 13.412329 14.286291 8.649638 -8.802212 -12.691304 23.923914 7.5687118 4.70302 21.007982 -7.5046654 -34.412395 17.9558 -12.560261 -26.920437 -21.428314 0.07637286 -19.450197 2.6428032 -1.2030157 25.10203 3.6211746 -10.476385 6.282886 -0.4175532 -0.80747765 14.178259 29.384274 -2.2027864 -6.7590275 15.462219 -9.351354 -4.281528 -19.744404 8.58152 14.396016 -0.5041965 0.46446252 -3.9579785 3.6060016 -0.024167344 -2.8015344 22.16845 12.155174 -14.391123 15.242091 -3.49652 14.960444 10.616952 -6.807424 17.726254 -9.370261 0.46637788 12.209641 -11.16307 -5.4714785 23.725033 -8.263242 -7.3366394 7.0392294 11.488604 3.7830372 -12.5752735 -9.015219 3.6615388 -17.367002 6.1833415 7.372572 -11.117152 -18.715603 24.325443 7.208566 9.895676 -16.140257 -6.699837 -0.9617548 12.706643 5.8178477 -13.757368 13.689573 -7.3309565 22.756453 -9.755757 3.0307524 0.014896214 -5.460858 1.933893 -10.319194 5.579213 3.9135227 2.2421417 -0.5458902 -10.284254 9.537363 -15.307047 -21.242086 -1.2413126 21.234129 11.739424 -11.031498 -13.58444 -9.03358 16.19539 -18.824594 7.2788405 13.556301 -0.9940968 24.308327 -15.716643 -4.4828696 2.3348536 16.789639 11.156468 9.241218 7.0685883 -15.777627 -6.3348913 16.163485 -32.31054 25.076838 9.145966 -18.506107 14.110898 1.7149396 5.103036 -26.472315 18.422832 28.677843 8.811753 13.6831 0.39774275 16.41804 22.89125 -11.225082 0.39219105 0.12632853 5.7253795 14.523491 -5.2007813 -14.804056 21.22462 -16.877445 0.8409456 3.1093717 5.306456 -15.899961 2.865777 2.956635 2.1264858 24.564909 11.481888 19.059906 -9.190054 -23.375553 1.3312974 -17.026995 -1.1676782 -11.540932 -4.5187597 35.04836 12.158919 -19.928865 -7.961921 7.941786 14.132412 6.960736 -0.85075927 -6.8616004 -2.7991815 8.688513 18.49504 -2.8454862 6.7166185 -14.01143 8.67883 -18.11074 0.29689208 4.456246 -5.235921 -1.7500857 -6.5685873 5.45446 0.21294741 12.029203 11.811596 6.526433 -1.3863328 6.109553 7.654566 8.066492 -1.0019755 3.404235 9.701582 7.2531986 1.3578149 11.004111 20.719976 14.287092 8.012027 1.6240431 -1.7629476 0.73642087 14.871701 4.8256903 -4.225147 -14.809297 -11.397229 -2.8954887 10.6304 4.8881817 -5.6285515 -4.8007083 -3.0165973 3.7428102 -11.1537895 -1.6245338 6.5432787 -2.1041594 -19.073318 -12.558836 2.1498153 7.6797724 5.6498833 1.8827808 -0.2656861 11.687386 1.3263321 -1.2905031 6.8203444 11.002768 0.15809116 -12.787396 -17.205437 -11.338748 -4.445049 -8.185857 4.5070567 1.680885 -1.2711209 1.5220865 1.2832568 -5.5871363 -13.511962 7.4011765 3.3512857 -7.377596 8.606996 5.525441 14.77672 6.132119 -17.160059 -2.2775676 6.8932467 -16.935795 -1.7085311 -5.711375 -0.440986 -5.173587 -9.004266 6.0911007 -0.5645927 15.043792 0.44803587 1.7379909 -2.8940232 -3.6068635 4.0586066 23.623959 5.338828 -2.1031756 -7.722527 0.8282329 -2.8791454 -11.588215 -11.84281 2.2252488 7.192003 4.647088 -20.462484 -20.167007 -7.5045767 20.898619 5.7558556 0.7725365 -11.181579 31.087706 0.19882895 -2.6483176 -26.292416 0.4797283 -7.87249 5.3720956 11.176707	Gitoxin is a cardenolide glycoside that is gitoxigenin in which the 3beta-hydroxy group has been glycosylated with tridigitoxose. It derives from a gitoxigenin.
61592	0.871992 2.1144094 1.0419279 -1.1896558 0.48714405 -2.2137692 -2.1488092 0.20108578 -1.690349 2.3663046 2.3466587 -2.054087 1.3676089 0.5125532 0.13740379 -1.0416265 1.8042558 -0.5152559 -3.6059294 1.523986 -1.5464565 -0.83252203 -0.89430773 -3.2698226 -1.5085702 1.2585068 0.05715409 3.70777 -2.2410207 -3.3830307 -0.8272518 -1.7108586 -1.1051892 3.5164757 2.7496839 0.78239334 -2.360657 3.4586363 1.0976701 2.482358 -0.27310187 -0.11795439 0.5374262 0.11513755 -2.7438931 -1.0685544 0.49886984 0.6192278 -0.2527665 1.9199407 2.3334467 -0.33357298 1.3924873 2.3791046 2.290232 -1.2570702 1.043713 -0.5540343 -1.0590237 -0.7116462 -1.3287826 -3.2571993 0.5942823 4.909612 -0.49104932 0.25965104 -0.016609758 0.2193325 0.41213983 0.72895336 -0.1366243 0.6794919 -2.6277745 0.787186 -0.7872394 -0.5125455 -2.3772671 0.5384957 -0.21289198 0.17559351 -2.2107074 0.42460087 -0.99334824 2.495233 0.69721955 -0.4693524 -0.5695243 1.2432283 2.6201859 -1.2424754 -0.35558838 2.5168276 1.1122231 1.9921227 0.003477286 -0.34717596 0.9854239 -0.663679 2.1697266 0.730917 0.13841459 0.9317117 -0.01757887 0.32643223 -2.7425094 0.35364953 0.85628605 -0.74133116 -0.59753495 3.789614 -0.9091445 -0.6252007 -3.4195848 -0.33642778 -1.3743306 -0.26415125 0.012408383 1.1305039 1.7700217 1.3790379 1.4844389 0.9252335 -0.32152733 -0.8854989 1.5091318 -3.3946214 3.633125 1.7771033 0.8627055 2.5016425 3.100172 -0.32300755 -2.0078046 3.75716 1.3682377 0.704305 -0.18233763 1.8333101 3.9453757 2.389565 -1.2703044 0.22791517 -1.0270412 1.9178722 3.9331856 -3.5330079 -0.9671396 2.7023542 -2.5638146 1.6066766 -0.42729285 0.8290994 -2.4154887 0.8698549 -0.9394297 -0.22829702 0.6574007 3.0742946 4.899274 -2.1122227 -5.5546184 0.81312543 -1.7527814 -2.493589 1.2150531 -0.78507 2.8866103 3.9471986 -3.4232483 1.7782128 1.1607709 2.4175916 -0.6477306 1.7507656 -0.18149976 -1.1267055 4.766695 2.9152417 -2.7382364 -3.2766776 1.7175729 -0.19408792 -1.2618456 0.63821805 2.2057173 1.0045426 -2.2966874 -0.31757045 0.6283394 1.8631916 1.5960934 3.003565 0.40942708 -1.1844137 -0.26719898 -0.2690153 0.6931747 1.0879366 1.5720009 -0.01688923 -2.1686025 -1.3463151 0.5019879 2.4054792 -1.4402277 -0.5823357 0.7246748 0.8446375 0.9079893 1.2588947 -2.0005844 -0.03975167 1.4962063 -1.6691549 1.950989 1.5524162 -2.477079 -0.90113413 2.468165 0.43520132 -0.75488085 2.0576844 -2.1505225 1.9413146 -5.83059 1.1700939 -0.60170925 0.8757221 -1.4371126 0.4707682 2.0125964 1.2248064 -1.829708 -2.906136 0.40888175 2.0093417 3.28551 -0.5017833 -0.41079086 -0.2739355 0.96114105 1.3041708 2.20746 -0.75917506 -0.16677386 -1.2876345 2.6411045 -1.0081532 -1.3589308 0.93945396 1.9762119 -0.20185778 -0.5726587 -1.2086222 0.4558296 -0.78613627 2.3399374 -2.3962548 -1.0500498 -1.0423422 1.8082808 -1.3945035 -2.9825125 -2.8702831 1.707818 0.63378537 1.2756461 -0.45170832 3.1650133 -0.42340416 -0.48663053 -1.4323967 3.3913486 2.6527522 2.1905775 1.0822854 -0.61304456 -1.4763303 1.1873753 -1.8186077 -1.6097059 -0.72249734 -1.514144 1.1258187 2.3912847 1.7072138 1.5974737 -1.5019189 1.7349781 1.143059 4.4283614 1.5620996 2.4079704 -0.89635986 1.2634178 -2.21755 0.25280964 0.4686889 1.0476308 1.0098045	Ethyl 3-methylthiopropionate is a carboxylic ester obtained by the formal condensation of the carboxy group of 3-(methylthio)propionic acid with ethanol. It has a role as a metabolite. It is a carboxylic ester and an organosulfur compound. It derives from a 3-(methylthio)propionic acid.
333703	-1.6617868 3.6157181 -1.4213392 0.1309776 1.0067682 -3.859004 -3.517583 1.8320383 -2.8538635 1.2126791 2.924975 -2.4701054 2.0211082 5.2317595 2.4800575 -1.4124777 2.5621119 1.6766145 -5.244902 2.8905692 -2.81557 -0.7267473 -0.11530223 -2.867317 -0.8268548 -1.2274255 -0.44754574 3.964373 -1.9998552 -1.9652294 -1.8858985 -0.9371745 2.2330616 0.75352836 1.4850914 3.6191669 2.5534997 1.4604034 -0.1927614 1.1449385 -0.20521666 0.41115525 0.68015164 -1.7130051 -0.7379247 -0.049348146 4.933258 -1.7693162 -0.35162824 0.25562 3.1492386 -0.04289055 2.2408903 1.2220174 -1.6847644 -1.7078888 -2.8226144 -3.5918028 -2.909281 0.20001708 -1.3858513 1.4127756 -0.49229565 0.62646544 -1.8686227 2.4631398 -1.781128 0.8467915 0.007976934 -1.134907 0.21453354 2.3104234 -0.3714026 -0.30963877 -0.8429273 -0.04066752 -3.049126 2.863274 3.2122595 5.3500423 1.787478 -1.5203967 1.3622576 0.3883095 -2.4255078 -0.29527396 0.80342495 -1.7528023 1.923048 -1.0164762 -1.3308291 -2.2597852 0.043081567 0.45464158 0.24903549 0.5861007 -0.7328725 -0.43069893 -4.4326587 -0.815577 -2.1854732 -1.8364776 -2.8709984 -1.8271987 2.140467 -0.19771738 1.6156394 -2.9663746 1.2599686 0.425749 -1.0017139 -3.4443738 -2.9365976 -1.7670429 3.7494636 -2.432861 2.9153566 1.2185371 1.0390135 3.8784451 1.3752408 -0.73949337 -3.1927495 -0.5879073 4.803793 -4.253234 2.9967332 2.3894627 0.80703455 0.75557506 3.6080465 -0.37525117 -4.18296 0.58754337 3.4502177 2.103083 -1.36374 -5.145491 0.38026643 4.586757 -1.1707526 0.06184887 0.61008835 3.1145475 5.1633396 -2.301395 -0.41795582 0.7290655 -3.5399857 1.0586485 4.831752 -1.4680754 -7.842775 0.09480433 -0.14691287 -0.9400929 1.816705 -1.0463105 1.170245 -4.4685297 -0.16917998 2.0573914 -1.3336223 -2.033463 3.4513652 -2.1427708 3.4127593 1.8557534 -1.0200145 -2.0774114 -1.7218333 0.16881983 2.8017223 -1.5499526 1.860303 -1.4642566 1.014156 -1.131295 -1.5889723 -0.4342849 5.24484 -1.5275106 -2.2182064 -1.5772725 2.6148913 -2.0077584 -4.385207 1.2404203 -1.3268015 -1.3494365 5.6893206 -0.7546082 0.00028074998 -0.94710696 -2.707303 0.29377922 2.639044 -1.1903895 -1.1962733 -0.8935426 1.1273574 -5.9017305 1.5320194 0.351776 0.6365114 2.6684384 0.8649757 -0.901491 4.7079077 1.9619128 -0.9593614 5.1430454 1.6319047 -0.23087908 3.5625966 -0.37723175 -0.36706814 1.2940749 -1.1396196 -2.3092475 0.7524729 -3.5125587 -3.278161 -2.3752604 -3.1432452 0.87583363 2.5725594 -2.2796698 1.7040756 -2.0235102 0.18601932 3.9057996 2.3171332 -0.86740756 -1.2455654 -1.251044 -1.2534562 -0.56865567 0.6163136 -0.12575406 0.5104043 -3.7580018 -1.5751885 -0.43024772 0.035986245 -1.2900825 0.94212615 1.440189 -2.0475607 2.7327368 1.4312346 3.0843039 2.1789129 -0.63383234 -2.956673 -0.75348854 2.7118757 -3.6836562 1.044104 -2.9980874 -0.48512024 -1.6729896 -4.129192 0.53875554 -5.1596003 0.076083325 0.32472396 0.68738437 1.1773646 2.37238 1.4698433 -1.0043828 0.35875267 4.9731393 4.7611294 -2.3563902 3.4496412 3.466162 0.04223267 -1.5527843 -4.5604815 -4.1064005 -4.1277637 4.230493 1.5575709 -2.600096 2.202599 -0.25870988 2.9450254 -0.31626487 0.6527587 1.3760929 3.4012823 -1.3054729 1.2152203 0.15282397 -0.058619987 0.5881922 1.0746037 1.345689	Indole-4-carbaldehyde is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 4 has been replaced by a formyl group. It has a role as an algal metabolite. It is a member of indoles and a heteroarenecarbaldehyde.
3080857	-0.8664639 3.0583806 -2.1112251 -1.4542199 -1.340867 -3.6904497 -1.4923885 2.750906 -1.0311431 0.6293859 3.1629279 -4.6615815 -0.050562702 2.351146 -0.34464395 -1.7018756 -0.20106778 0.39223707 -6.6840377 3.0279562 -3.774915 -2.4857404 -2.393073 -2.6043317 -1.4026827 0.33896637 -1.0793772 2.0295126 -1.5213737 -4.3423996 -0.4521804 -1.4663093 2.2685916 2.505695 1.4692504 2.1308408 1.2157587 1.1701219 0.9026408 1.6661431 -1.4647865 0.9845191 0.6750297 -1.2761264 -3.299727 0.41757235 1.8841054 -0.36186248 -1.4705011 1.452521 3.4540334 0.89484894 0.41131276 1.6449497 0.7266749 0.14512226 -0.74413943 -2.4812799 -0.80757904 -1.1653281 -1.2580588 -2.0082715 2.0354397 2.7682993 -2.6969383 2.0949304 1.4852462 1.2659161 0.31331238 1.029705 1.0840589 1.7928206 -1.2270811 0.28363505 -2.2296445 -0.38610476 -1.9432273 3.0344849 1.1495273 3.3641303 -2.3583045 -2.5551028 1.5888476 1.9707568 0.7418316 -1.6946433 0.6684916 1.661224 3.815965 -1.7493232 -0.84677243 -2.2685325 0.3261261 1.408685 -0.8309887 1.5313191 0.73864084 -0.9628046 -1.9187423 0.4225005 -0.20596218 -0.30060947 -2.366483 -1.4872485 0.84484386 -1.0720711 0.54372275 -0.373345 -0.8177863 1.9158733 -1.0371381 -2.284201 -2.3663967 -0.15507105 1.6612895 -0.25105006 1.3413806 0.6769693 2.3990397 2.9366438 0.099372506 -0.43213224 -4.1247425 -0.88702255 0.9778437 -2.2781253 3.3858783 4.375203 0.18962748 0.5610863 3.4499557 0.5702456 -3.4661486 1.8677971 4.548788 0.6874155 0.044523884 0.24638537 4.2116413 1.4691796 0.28892776 0.9317855 0.9140355 2.444824 6.474975 -3.8176465 -2.4825246 3.9085052 -1.9826064 0.22263816 3.5425735 -1.4093992 -4.387289 0.7669823 -0.843243 1.9087856 4.0879107 2.451414 1.1529595 -2.2575681 -1.5807282 -0.33067924 -3.0843685 -2.5168395 0.9436007 -4.3857007 7.4763823 2.5978792 -1.7593374 -0.0764938 -0.25110745 -0.0682469 2.8978062 -0.45053238 0.8925611 -1.2646751 5.2156844 0.83893335 -2.4460685 -1.4043373 2.3761733 -1.5381078 -3.8429081 -0.35510144 2.7491734 1.6837922 -2.5685754 0.5555651 0.86692774 0.27489 4.4140115 1.4937407 1.4909215 -2.1110995 -1.2102044 0.73815507 1.0335102 0.3748353 -0.04851845 -1.4530756 -1.7648994 -2.3070974 0.32046694 1.4883596 0.82917964 0.40720007 1.7679555 -2.0715013 2.6688929 1.5760403 1.3730912 1.6817135 0.90979254 1.3867372 2.3331327 1.0050586 -1.9710807 1.876085 1.2990656 -0.034597944 0.29104152 -3.2694836 -2.847963 0.17400932 -5.6398206 0.14456414 -1.2233022 -0.5973666 -1.8371456 0.07900455 1.2169077 4.538699 -0.23694022 -0.2929021 -0.559865 -0.6783042 0.95566344 1.4013238 -0.3188697 -1.6082773 1.0470603 -2.798347 -2.868546 0.38096672 0.14233883 -2.00847 1.0455608 -0.81681806 -3.6977127 -0.1340854 4.0563602 2.5591743 1.7226543 1.1764007 -1.7802479 1.1163162 1.5951148 -2.7676237 -0.7110291 -1.2819304 -0.38535252 -1.5615975 -1.4883307 1.1705625 -0.76219505 -0.74048364 1.2598231 -0.4257728 1.7108842 0.21094485 -0.9938456 -0.17565191 0.60877544 2.432972 5.2537985 -0.2853427 0.73946685 0.04531342 -1.1913006 -1.1392088 -2.952484 -2.3996248 -0.863083 2.499032 3.8995593 -1.7477089 -0.38510817 -0.22039177 2.2922618 1.0509254 2.7381124 -0.9407629 4.074889 -3.1074853 0.28843933 -2.5778074 0.30502418 -0.1622543 1.2041756 1.4234967	3-(5-oxoisoxazolin-2-yl)-L-alanine is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-2-yl group. It has a role as a plant metabolite. It is a member of isoxazoles, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It is a tautomer of a 3-(5-oxoisoxazolin-2-yl)-L-alanine zwitterion.
45266821	-2.0743802 61.66566 16.70755 -3.0853832 -2.9136157 -107.00831 6.5094204 5.579414 55.696556 20.877714 4.5263104 -27.744734 -49.971333 40.08116 19.773567 -7.7603936 29.160585 -30.335735 -131.14229 69.7406 -38.610622 -78.79476 -64.249725 -26.970392 -52.285866 19.322802 9.760055 37.441265 4.4512415 -27.968975 13.063003 -11.894243 11.984327 48.016922 92.23076 0.5946429 -22.14902 57.18547 -1.3657191 -5.262605 -63.17871 25.011436 -8.617218 -3.8889937 -26.20342 -1.5517856 -4.759633 31.35718 -15.40599 95.00722 43.031166 -15.795212 45.970177 9.566892 69.737724 6.324196 -15.332084 49.825424 -26.973087 -18.83476 23.116432 -43.90096 12.117733 54.3254 -28.404219 -6.153877 25.626719 20.7715 3.029854 -31.34817 0.40528366 30.99647 -55.29362 23.841253 5.6751137 -22.813658 -79.40631 64.37315 -2.5915205 21.8934 -44.739704 -38.792473 -19.350815 13.464262 24.493784 -16.433601 51.903175 18.42039 51.073902 -19.98831 -4.700092 -10.829645 -3.1364388 9.875134 -11.779023 -13.492625 46.6255 5.404336 2.2977364 -16.36014 57.46081 0.21511754 -70.75364 -9.975193 42.92638 15.233728 -3.298638 11.958181 11.070603 29.019974 -38.249523 20.61402 16.38643 -7.8433337 81.2225 -43.854965 -28.292048 19.904951 55.702343 36.91106 45.242893 20.18479 -82.272675 -14.1449 31.362719 -94.881096 79.479355 50.22372 -62.061935 40.649647 5.420384 21.020416 -65.893585 79.291504 119.69974 15.5845 34.72843 -13.042468 81.566864 65.316536 -36.695717 -1.6055967 17.181105 26.751589 112.91756 -48.43502 -38.49894 88.61875 -62.077934 15.169522 48.198322 26.217905 -55.888557 12.879988 -1.8184494 42.386044 101.69516 62.189617 94.404274 -26.355206 -82.542 1.1433223 -51.772114 -0.9066277 25.800379 -17.974192 147.45164 27.483196 -51.992004 -0.95854825 41.279774 54.69145 46.120052 -23.445652 -18.312578 7.5666637 78.251625 61.552017 -11.712545 -6.385815 -54.603138 4.639088 -54.055054 1.8077307 20.031336 -10.636255 23.233616 -39.459282 25.44461 -5.6373754 36.25788 36.508244 17.444036 26.250664 3.1781788 43.013714 20.351492 5.048467 4.4480114 5.9154344 -2.7658541 -5.8747196 39.802094 66.64998 39.570404 -2.0122151 -11.264798 -1.6185528 2.9686441 47.627964 20.000286 -9.643751 -42.099934 -16.923746 -20.830254 38.56758 -11.81121 6.325155 36.660915 -27.992582 -16.595442 -13.984215 -0.05442716 57.291904 -32.485115 -55.52629 -51.730305 18.538136 16.339157 23.44741 4.1634207 21.717825 12.999891 8.179053 -7.1924067 -1.1612574 61.888042 -1.8738427 -70.2021 -39.32266 -13.533805 -9.903889 -5.281879 -7.8175516 53.34328 4.0201077 -4.7136736 -36.51847 -8.524032 -11.092372 23.519787 16.107405 -29.103128 32.03045 33.858128 42.988426 0.67493886 -82.045456 -29.032072 23.760452 -40.322487 -30.700891 16.845497 -4.3627586 20.434084 -27.51549 41.603878 17.491783 43.702133 -17.794456 5.5930376 14.3761425 -0.40679657 -12.823633 83.801506 78.440575 -9.518167 -45.704697 28.401299 29.82096 15.042803 -21.399137 2.5361056 2.6953444 48.997417 -49.980736 -31.394863 -18.984823 55.98671 8.053752 22.018904 -44.68768 91.51173 -14.530713 17.134329 -75.61224 -19.07113 -19.209505 44.605125 27.129087	E. coli strain F653 LPS core oligosaccharide 1 is a branched twelve-membered oligosaccharide phosphate consisting of one galactose residue, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F653.
16682	2.2365355 2.000284 -2.942336 -0.52714914 -1.2584717 -2.1780086 0.6372277 -0.72447383 -1.6768907 1.7582456 -1.2881923 0.23297344 -0.16978684 0.18761978 -1.4910862 -0.18033724 0.6872502 1.0096337 0.7384155 3.3095121 -0.9908343 -1.3619479 -1.5127192 -0.84220624 -1.395429 0.72253835 0.0036024451 -0.6002277 0.056856453 -0.7329581 0.33477002 1.8540212 -0.11304672 3.2074337 2.1002016 -0.3213359 -2.3028402 0.25200263 -1.1406066 0.49539945 -1.4135755 1.6356974 2.2117677 2.5324547 -1.0948979 1.2746112 0.81083435 -0.98099583 -0.66598964 -0.9966846 -0.08867403 0.5186636 0.7147345 0.24821289 -0.48255464 2.01743 1.2909195 1.0729287 -0.68122166 -1.2479085 1.4384552 -1.3502903 0.5512943 3.4474087 -2.7562532 0.30320567 0.14785008 1.7324781 -0.5938753 -1.9202294 0.0375271 3.8172421 -3.8269262 -3.575795 0.0118967 -3.9742742 -3.9452589 1.2318689 2.423205 1.0544465 -0.56767595 -2.409166 -0.44029018 3.2731752 2.3800535 -0.15991244 1.0491594 0.95752853 3.9411542 -1.6728401 -1.2370292 -0.21979994 -2.7070117 2.8942065 -3.5108721 2.069563 -0.65530944 -1.6877112 -0.5708121 -0.14947614 3.1604357 -5.338526 -2.5027993 -1.5516948 2.6601696 -0.23390403 -2.8037345 -1.7254767 -2.1839752 3.5724907 -1.1933132 -0.51859117 -1.8213577 -0.7200382 0.9850855 -2.059613 1.7803626 1.3728249 -0.8283027 2.2341256 1.3613341 -1.4721447 -1.212428 -0.2136429 3.3433888 -4.380903 5.305734 1.5796677 -0.5642364 2.8184419 1.728194 0.3377094 -4.7118716 3.0277529 4.9685163 -1.0758741 1.8842294 -0.088290125 2.3489869 1.8343687 -2.1569614 0.5907917 0.82066786 1.1389416 3.1059961 -1.1404791 -2.2854443 4.2729297 -2.3071337 1.5554755 -0.1281158 -0.43146673 1.4701629 0.17295617 -0.5299869 -2.1842802 3.0400565 0.6980121 2.2772357 -3.3976715 -2.3035247 -0.89830947 -4.9673185 0.6460085 -1.873132 -2.267373 4.855913 2.1287684 -0.14784208 -0.99901366 -0.92265326 1.3467839 2.66746 0.8156325 0.13372588 -0.83340764 2.604189 4.1713114 -2.2068324 0.3529359 0.69729656 0.65923935 -2.3831482 -0.064940006 1.4024565 -0.4089881 0.22014606 0.22556996 0.21369271 -0.62950486 5.4336634 1.6569568 2.9228601 -1.166739 -1.1293851 0.14560163 2.0842462 2.0321398 -0.35670418 -0.48481324 0.7850026 -1.410203 1.4831372 1.5435787 0.8338335 0.80248165 1.23683 -0.0030565858 -1.1983787 1.7463768 2.553493 -0.18439381 1.0408516 0.8961319 3.2233894 2.711594 -1.5805799 -2.7251098 -1.0472244 -0.3766233 2.1708007 0.07600331 -0.28148842 -0.92020553 -1.890013 -2.171619 -1.1007149 0.92091244 -2.5092394 0.27066144 0.4636103 -0.17965788 -0.06536573 -0.8596657 0.7764749 2.3330982 -1.0283271 0.46440902 -1.3403811 -0.57804054 1.3677672 -2.2917192 -1.4619215 0.15837029 -1.8077626 -1.0202394 0.833683 0.78218186 -0.91273916 0.15183991 2.7146492 1.9465622 -1.8239003 1.2262267 -0.36321652 1.9938076 3.544325 -1.2321515 1.0714425 -2.1311016 -2.350072 -1.2787409 -2.2287447 0.24333102 -1.1873792 -2.3500767 1.4782448 1.0185183 3.4300475 0.7375759 -2.333801 2.0092018 0.8204497 1.2807399 0.9410368 -1.7802094 -1.126393 -0.83292407 -2.8464825 -1.5416517 -1.4285657 -0.5638682 0.43508816 0.21522136 -0.2735728 -2.1622803 0.35162175 1.305572 0.6166688 0.080702454 2.7141864 -4.336619 1.7118909 0.44945076 -1.2260756 -4.2041264 0.038933482 -0.2803945 2.60298 0.3206309	Asparagusic acid is a sulfur-containing carboxylic acid, a dithiolanecarboxylic acid and a member of dithiolanes. It is a conjugate acid of an asparagusate. It derives from a hydride of a 1,2-dithiolane.
671217	1.4584576 1.6519307 -0.13066703 -0.27758163 -1.0262713 0.06870264 -1.4333142 -0.34670717 -1.0188166 0.86562425 1.6934755 -1.7756586 -0.38380247 2.4022646 -0.73680186 0.9583572 2.400681 0.46042636 -1.6504707 2.6255515 -1.9730706 0.06658162 -1.9603597 -1.9703718 -2.2026553 0.80022496 -0.18701178 3.2088435 -0.23263872 -0.072755605 1.3755591 0.84230536 0.5889235 2.2997994 2.530581 -0.6036052 -0.8139257 0.9603732 -0.5008413 -0.81951755 -1.4585589 1.3638002 0.64483845 -0.57844067 0.54106015 -0.8682554 0.676957 -0.77313304 0.12384413 1.4369111 1.0628829 -1.0214466 0.505592 0.5347906 0.089290105 1.0074942 0.9028349 0.72415584 -2.23764 -0.41173044 0.48705262 -1.0287725 -0.31466272 3.2848024 0.35684833 -0.8832992 -0.14472187 0.9600519 1.355202 -1.3159635 -1.2613372 1.738561 -1.0877848 -0.87830716 1.3003128 -1.4401821 -1.2389331 3.8936615 1.5454806 1.3909816 -1.2952546 -1.5420725 -0.48545623 1.9575317 1.953796 -1.81013 0.96704113 -0.65020776 5.2525806 -2.3035977 -0.32984364 -0.024488494 0.030743748 1.2172732 -1.3880296 2.4457204 -0.89538723 -0.72773695 0.38908958 0.08736673 0.9825151 -2.665952 -2.6408067 -0.6312097 1.8479848 0.8489907 -0.4375239 -2.3768625 -1.3696212 3.4921997 -0.87892246 -0.48503137 -0.53233707 0.33178133 2.8777704 -2.380868 0.026111491 0.28857645 1.5909783 1.0590298 0.30672508 0.75944173 -2.7340858 -0.82237786 2.7803736 -4.3137245 4.1741657 0.5718945 0.0866684 3.040802 1.7773213 -0.03167888 -3.822116 3.385629 3.5592673 1.1691972 2.3035443 1.1720443 2.1708739 2.8428435 -1.1497126 -0.38202438 -0.019861639 1.7066247 1.3835794 -1.4968843 -1.416836 3.691326 -1.00172 1.6021492 -0.84686923 1.298875 -2.1962717 -0.11373633 -0.41916156 -0.24245253 2.5943685 1.1038483 2.9465609 -2.1187289 -2.9475868 -0.5356058 -4.003198 -0.86351675 -0.47646758 -2.0018227 3.8871622 2.0461757 -1.0266438 -0.03379583 -0.22021617 0.6599051 1.8756951 -0.8680207 -0.17363594 -0.4070053 -0.29745275 2.5873156 -0.91022444 0.7151052 0.16341805 0.88419086 -1.1145016 0.4018857 2.8101013 -1.403904 1.1038647 -0.10233132 -0.13214731 0.54842824 1.724699 1.6226503 1.8458524 -1.1814349 -0.91091317 0.67559046 0.3943123 -0.4292919 0.3062944 1.0447319 1.0274682 -0.1670806 1.5160425 2.1542444 1.188866 1.6018949 -0.09027597 0.849838 -1.5224727 2.6215286 0.5289608 -0.50387466 0.0768525 -0.49039346 2.0718756 0.78980106 0.050015442 -2.056329 -0.98783576 0.4660742 2.5065475 -1.5998343 -1.2908895 -0.6738419 -1.2184293 -2.008391 -0.3672554 -0.76420516 -0.9440128 0.21638301 -1.6610644 -0.1497842 0.53705394 -0.65608853 0.21112242 1.3682239 0.93691885 1.1561456 -0.35264394 -0.69024396 -0.066839986 -1.7826866 -1.2356104 0.59712875 -1.2338611 -0.54616785 1.3823225 0.8118847 -0.74322706 0.29717565 1.3426365 0.6443189 1.2153438 0.48075327 -0.9954977 1.9076462 1.352324 -4.1292844 -0.17975271 -0.8583236 -3.0999863 0.23752409 -1.9322948 0.3301648 -2.1323845 -1.1943092 -0.48238355 -0.65811855 2.2945452 1.3554997 -0.16030623 -0.4662585 -0.3111552 0.21663862 2.8021073 -1.5375173 -1.218017 -2.0427442 -0.6634409 -1.0876806 -2.621875 -2.1391292 -2.7052557 0.56551725 1.0543611 -2.5648906 -0.5158167 -1.0453112 2.020971 -0.084750816 0.48012242 -1.5315691 3.7526202 -0.55726826 0.53034043 -2.87287 -0.47030538 -1.4147618 -0.113625914 2.6503823	(S)-2-(methoxymethyl)pyrrolidine is a member of the class of pyrrolidines in which the only substituent is a methoxymethyl group at position 2 (the S-enantiomer0. It is a member of pyrrolidines and an ether.
3301	-0.12579328 0.928199 -0.8390417 0.35741085 2.6350288 -1.5482302 -1.6724076 1.6652563 -0.5749899 0.8357569 -0.46671557 -1.2326944 -1.3295252 -0.6404625 -2.0385435 0.68847775 -0.1828263 -0.31509054 -2.635686 0.15629613 -0.8806013 -0.98403245 -1.7325622 -1.3311824 0.5102055 0.8510567 -1.0904479 0.45278567 -0.2246889 -0.9961561 0.62049985 -0.330666 0.4924376 0.9584171 0.5037782 -0.034363393 -1.8022834 1.1490214 0.09822583 0.73875356 -0.06363627 -0.79696625 -0.8134301 0.4820997 -2.1289876 0.22554421 -0.9761437 1.688881 0.12613726 1.3104143 -1.4131054 -0.011847161 0.29837042 0.48135573 -0.63514996 -0.6650526 1.9855269 -0.6242293 -0.210192 -2.608677 -1.266238 0.6041839 3.1701107 0.8576034 -0.64316714 0.37795484 0.5546636 0.9555469 -0.77317166 1.1929157 0.28933656 1.2557217 -1.7586383 0.0407331 -0.8275689 -0.33896887 -0.5750918 1.2474278 1.1602365 1.7678599 -1.6503719 -0.30157408 -0.7284507 2.1277869 0.63012207 -0.43816513 0.6967507 0.99370563 2.5797215 -0.24319637 -0.90598214 0.89825815 -1.507773 0.4349597 -1.6135726 -0.37164244 -0.47462088 -0.46622303 0.88976085 1.8014578 0.54393804 1.3642217 -0.007354621 0.07145225 0.48372275 -0.6571737 1.2327193 -0.06980133 0.6150264 1.1036752 -1.3706614 -0.4183914 -1.3160712 -0.28319487 1.1988035 -1.4686952 0.52074206 0.058445215 0.4521432 0.94958353 0.69018 0.60502815 -2.4664705 0.46850878 -0.7041004 -1.2200681 1.5289125 1.2688947 0.24497895 1.281969 2.1046298 -0.6954286 0.23980767 2.0475433 1.2655087 -0.14875725 -0.46844423 0.5924649 2.7463243 1.1318498 -0.33722422 0.014730573 0.6486652 1.3041029 1.4995296 -1.6128223 -2.2447667 3.6517415 -3.364615 0.87831485 1.6256806 1.106645 0.26167113 0.41229314 -1.4091433 1.3997866 3.2399268 1.3796655 1.6858002 -0.5173683 -1.1469054 -0.44756365 -1.9674394 -1.1410502 0.7107992 -0.9535991 2.240105 0.61624885 -0.08878888 0.22312844 0.53433317 0.4871788 0.7131176 -0.9472638 0.4326222 -1.0798532 2.2701058 0.9474538 -2.554027 -2.5520055 0.68470424 -0.30356455 -0.5176835 -1.5692346 2.5665743 1.3693597 0.8406054 -0.83456564 0.75355005 0.50649434 2.5438905 1.3952844 -0.23634344 -0.63130146 -1.5344944 1.1919599 -0.8120936 1.5150234 0.7925466 -0.48776478 -1.2386931 -1.6531198 1.113197 0.694192 0.44521177 -0.062495504 -0.64146 0.65184224 -0.4104113 0.21100453 -0.6197287 0.55865324 0.11085358 -0.78315383 -0.06621046 0.7717489 -0.8267753 -1.2115412 -0.43038285 0.0760684 0.14431733 -0.04919249 0.22921807 1.4652187 -2.4666936 -1.3767143 -1.8027523 -0.48260066 -0.7107512 0.0989196 -0.5592231 0.6701445 -1.5080858 0.27109736 0.057775974 1.8348188 2.075826 0.13472132 0.59383196 0.12777527 -0.30870885 0.5424762 0.60496795 1.5550336 1.4226482 -0.88316447 0.46353647 0.10544989 0.3277682 0.59903216 1.438666 -0.04759805 -0.47766572 0.62259907 0.1980952 -0.56428653 0.5205673 -3.3629858 0.3812679 -0.20362478 0.8905088 -0.90915924 -0.21303482 -0.52680635 2.2423706 -0.66573316 1.7641488 0.3311261 1.1636583 0.1255205 -1.3293502 1.4147668 1.1147803 -0.63542086 1.433316 0.9600914 -0.21331283 -1.3567815 -0.5010473 0.5909899 0.14781731 -2.4798605 -0.14376302 -1.1359396 2.17317 -1.847911 0.6463092 0.6627691 0.122400425 -0.5781175 1.8351114 -0.5679759 1.5667014 -0.4302299 0.5024523 -2.391499 0.14026093 0.66311514 -0.5331986 1.3951994	Ethylenediamine is an alkane-alpha,omega-diamine in which the alkane is ethane. It has a role as a GABA agonist. It derives from a hydride of an ethane.
643989	1.0089962 1.9828211 -2.5301478 1.5322286 -2.1295302 2.4930954 1.4715143 -1.4498132 -0.21793692 -0.23153505 1.8250525 -1.0825678 0.20580924 -0.34981704 -0.21756452 -1.5390522 -0.42519173 -1.5831299 -1.6934332 2.367467 -1.8211735 1.8312848 -0.5289153 0.9529444 -1.6697917 0.47321114 -1.1769581 -0.060049146 1.4587331 -1.6736255 -1.565236 -0.7691235 1.630861 1.6914036 1.1679642 -0.63424313 1.0215316 0.7687666 2.2112722 1.8563931 -1.6796242 -1.9417987 -0.8991538 -0.9433305 0.027401716 0.15696736 2.7067976 -4.2175827 -2.0187693 -1.6876276 1.4537117 0.6872259 1.8701715 1.2639407 2.8424597 3.0275745 -0.9681955 -0.5174918 -1.8077507 -0.0022785068 2.2118692 -0.16291885 0.17209432 1.7532051 -1.4632442 1.5941173 0.98969877 2.7287116 -1.2774749 0.3830472 0.051160134 0.782953 -1.5134265 -1.390912 0.6745503 -0.036999673 1.0467265 0.43275556 2.600277 1.9532812 -0.08387336 -1.2949822 -1.1591018 1.5464226 -0.78398603 -2.7571316 0.78624 0.84707546 2.318229 0.7758679 -0.22828382 -2.1283906 -0.7632202 -0.008226544 -2.0923257 2.168349 1.7399141 -0.7273546 -0.4181534 0.2180228 3.3564982 -1.343049 -2.237285 -0.19296205 0.10259079 -1.0398496 1.4235401 2.1955926 0.027083397 -0.18987998 -0.39413318 1.3086212 2.033471 -0.116221875 0.04273683 1.1957188 -0.54488456 -1.6878625 -0.83252454 -0.6356301 0.089446574 -1.8662791 -1.7381374 0.48799953 -1.920526 0.25056314 0.11332911 0.40446585 -0.2499665 0.3775922 0.9399092 -0.943313 -1.5803019 0.5057737 1.1232973 -0.35202178 2.9240603 -0.39670008 0.9659262 -1.0728034 0.41562086 1.3663349 -0.039631423 -0.5004639 1.3414096 -0.21990333 -1.9039469 1.8300569 0.68917537 -0.07800691 0.9878054 -1.195172 -1.0639117 0.20321515 -0.7564242 1.7246025 2.6708226 0.31719303 -2.773482 0.892979 0.84713393 -0.6314899 -1.9860396 2.0904415 0.5270244 -3.2155085 3.5870018 1.3132782 -1.4590998 0.7425767 -1.1179873 -1.3408408 0.9791086 0.5203771 1.2407242 -0.8249339 0.8315083 -0.4303972 0.63194215 -0.81923664 0.36004853 0.71605426 -0.023216173 -2.1020834 -0.37169266 1.3440175 -2.7054458 1.891731 2.4727144 -0.28736675 1.8557777 2.4547112 0.31972203 0.7328528 -0.45261955 0.6336771 2.67498 -0.9216132 1.1927912 0.84705913 0.64520216 -1.9280307 2.1301148 1.5632632 0.7326223 -0.18050331 -0.036780566 -0.0150747 0.2944091 2.227899 -1.363882 2.3373258 1.7035373 -0.11573084 2.492001 -0.10503155 -1.7243452 1.8064599 0.30701917 2.1729176 1.8538585 -5.114403 0.9236162 1.2618117 -1.2304614 -1.6300141 -0.44164687 -3.301341 2.3284478 -0.13355547 3.8116665 2.9602523 1.5498388 2.5205142 1.0301499 0.84098744 -0.1170976 1.716791 0.18043706 1.7808027 0.97278655 -3.9908965 -2.4121218 2.3510175 -2.0874746 -1.8404802 1.9472189 -0.0045152456 -3.812375 -2.4977136 0.060911857 0.3232874 2.8761399 2.8286896 0.17995274 0.9118075 0.19862352 -0.89897746 1.4410983 0.39652514 0.2234242 1.4612205 0.6192111 0.59071267 0.14830631 -1.7026131 0.19665453 -1.2078788 1.9514903 0.54560804 0.1341809 0.6844977 1.3680458 1.2028539 3.1157851 -3.3517756 1.6402345 1.1107605 -1.1282222 -1.0279752 -0.9878646 -2.8846967 -3.134925 1.9272912 2.702318 -2.7083533 -1.3291123 0.36360878 -1.570518 -0.12046538 1.5981663 -2.782881 1.9963315 -2.6731257 1.4989463 -1.2063407 -1.1214616 2.0711439 1.8532534 -1.8751453	Manganese(II) chloride tetrahydrate is a hydrate that is the tetrahydrate form of manganese(II) chloride. It has a role as a nutraceutical and a MRI contrast agent. It is a hydrate, an inorganic chloride and a manganese coordination entity. It contains a manganese(II) chloride.
10483308	5.075955 9.097409 -1.9073814 -9.300642 -3.6949267 -6.0618577 -7.0683365 6.103295 -5.55018 5.3863673 12.91788 -13.084044 2.9876797 7.742932 1.3296874 -4.6999044 7.0988326 8.255851 -15.213991 0.98252666 -5.148931 -7.1165214 -0.9791176 -12.712471 -3.4469204 4.915701 0.097020864 18.34874 -7.4652796 -10.086258 0.9916395 -4.764178 -1.3759527 8.890243 11.700122 8.465193 -3.7229066 11.931684 -2.683082 4.595625 -1.8844801 -6.2317176 3.368661 -10.193961 -8.716037 -1.0964985 2.9478076 0.39754546 -0.7936729 7.64282 11.8544445 2.4339898 6.9705105 8.859791 0.9838884 -3.1948974 -1.6844426 -2.9145508 -1.366322 -3.6508555 -1.8446816 -10.53469 -3.696536 15.607435 2.0890386 0.9390079 2.4021757 3.8511877 1.9821234 0.7513934 1.1950247 -1.3316083 -6.8373623 2.3933446 -1.1562865 -3.0109062 -5.243858 15.2372875 10.330258 10.372645 -6.1569734 -3.5024369 0.4655401 11.558182 2.1857557 -1.9551302 2.3204818 -2.332112 20.659563 -11.011057 2.6878896 0.9517693 3.3817978 -0.69741523 0.23387742 5.0946417 2.3380108 1.213096 0.46582812 6.2036214 3.4149501 -5.9053254 -11.047644 -1.8488599 -3.5379124 5.375642 -1.1116896 -3.7005284 1.9290068 9.250756 -7.9932375 2.4276755 -10.299858 -4.0703497 5.962716 -2.0211241 -1.4973854 1.97899 8.274764 16.05583 13.250779 3.0282118 -7.2251587 -0.92726487 11.722948 -20.401466 13.45179 13.070772 -0.36492202 11.118505 14.511925 -6.1499815 -11.896784 3.4531007 15.145601 1.5792888 3.45967 2.7250464 15.656404 9.40266 -9.982956 -0.42399022 -3.019387 7.481184 12.40273 -19.06677 -9.97299 10.954949 -12.054701 0.7853501 4.4544854 -3.2484097 -19.339096 5.191016 -3.675169 0.43428874 7.814976 11.075735 12.563473 -7.490505 -10.041815 5.3984833 -8.634478 -9.639401 6.8686023 -1.4180652 11.6177635 12.340932 -6.9215283 1.9682231 2.3548744 9.70845 1.1563712 0.15773104 -4.5759983 -1.9879117 12.145584 6.1406446 -12.561664 -6.9692316 3.3958685 0.6198373 -10.158525 -1.104591 8.2502365 2.2858596 -7.993241 6.9971547 2.817846 8.269269 5.137101 15.144429 0.800846 -4.3407235 -2.7760177 -0.9258786 7.108967 3.6800382 4.3332977 2.4631739 -2.7694263 -5.830203 5.255653 7.2200894 3.0346854 -2.1222348 2.3956473 -3.6362734 4.9130397 2.1826727 -4.051822 5.9633446 5.272743 -8.234252 4.9622645 -2.038046 -3.7813754 -1.3839798 8.285936 -2.29624 0.080695175 0.016886784 -8.645911 2.9807534 -20.66444 0.54898316 0.2924226 -2.895811 -3.9856195 3.726709 3.9884372 7.271086 -0.6012406 -8.8188925 1.4230754 0.9877983 10.030786 -1.4689689 -3.1137848 -6.3376703 -4.075958 -7.4011636 -3.3643858 -1.6164731 -0.36501765 0.39193216 4.912915 0.7026046 -5.67734 6.6924086 8.6645155 3.0115244 1.7363855 0.29769498 0.5202756 -2.4739249 10.379118 -9.306776 -3.4504519 -8.298302 0.04796818 -8.642346 -7.505095 -1.4674382 -0.23059693 0.42092383 3.6547012 -4.519247 8.827767 -1.3254453 -1.7492036 -5.372285 0.56505644 12.900476 7.0582185 9.001139 -0.8520809 0.66238475 6.0923796 -8.365286 -16.114271 -4.6950307 -7.628039 3.202168 11.878849 0.4024009 -0.3212902 -2.1997476 13.460166 8.418076 8.325955 4.0722303 13.126292 -1.1498988 3.2307036 -12.05548 7.939308 -0.87682676 3.3619635 10.432524	Oleoyl neocryptotanshinone is a diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has a role as a metabolite and a platelet aggregation inhibitor. It is a diterpenoid, a fatty acid ester, a carbotricyclic compound and a member of p-quinones. It derives from an oleic acid.
6436542	5.3391404 6.1120334 3.1793602 -12.159086 3.6321573 -5.872036 -5.163824 9.921157 -10.220776 6.6779494 9.547667 -13.486328 3.3812337 -5.9255285 -3.1992145 -7.338635 -1.79478 11.423836 -14.541922 -2.7575247 -7.474624 -4.4270654 1.7275348 -22.663292 -4.082837 13.399322 0.45007703 15.278557 -10.591053 -8.364042 2.132151 -8.449779 -1.8217225 9.193287 12.413241 9.623808 -9.0441885 24.706308 -4.220578 12.305914 -3.0648084 -16.600416 -0.98432136 -3.8566906 -16.696238 -0.29266822 -4.932627 5.7028284 -1.1167823 10.6983595 12.107046 6.6619773 10.320471 9.5735235 6.915673 -13.838159 2.1581872 -3.151067 1.9519484 -5.1808715 -3.7278855 -18.643362 0.07405106 22.112494 12.306758 1.2072678 -2.3914418 -3.164091 6.510541 -4.562346 -0.43857074 -5.228394 -7.3765793 10.762074 -3.289241 1.6765771 -1.175055 11.123561 2.631045 1.4624509 -11.800927 -2.0407941 1.5406299 12.609291 3.2969763 0.013561379 5.211327 4.6717496 21.429266 -11.650359 5.2967124 12.35649 11.295916 -3.0011365 1.1956383 -3.3094273 2.6620493 -0.8053468 10.749858 13.925075 9.029139 8.345861 -8.203755 -0.3929633 -16.578712 10.647982 4.1758084 2.0599453 7.1682053 16.400303 -7.9392724 11.411631 -14.743111 -3.1357832 1.4007748 -0.79970336 -3.1168296 7.16676 10.739391 17.025442 20.98455 6.4864855 -10.023116 -0.87424606 7.1484823 -27.16224 11.679106 18.12654 2.5029285 12.014783 20.659655 -14.361445 -5.99543 7.1888647 11.579517 -4.4019623 8.812143 5.7859054 21.968435 -0.37284946 -12.383387 3.1089337 0.4033405 7.6786795 18.034534 -26.498133 -9.388726 18.861572 -14.789734 2.2076855 4.793321 -0.3673252 -10.983308 5.0676455 -10.182525 6.9787455 9.175529 18.04712 25.845957 -1.1396865 -17.66032 4.4688225 -10.127428 -12.703991 14.284702 3.0804598 8.389608 17.800144 -8.077123 13.422059 7.9530783 15.277742 -3.2871585 2.4084866 -4.2958417 -1.0122545 23.014761 7.9166546 -22.09791 -21.990425 1.9401594 3.2409983 -7.5061135 1.7607776 12.727071 8.356879 -3.8711822 0.9180104 9.0831995 15.929512 2.7299094 22.359816 -5.5213513 -0.66399413 -0.43862614 2.5783017 1.901445 12.533676 10.049857 4.0802617 -12.043311 -1.4128071 5.6220846 5.3956265 2.9890714 -14.531816 1.2239141 0.14650652 -0.3022871 0.8082365 -9.193064 -1.3897973 10.747997 -17.956152 1.3251767 -2.9834073 -11.600019 -4.0874214 14.960433 -6.3553023 -6.343846 11.535196 -10.016207 7.9579573 -32.326576 4.8755975 -9.147937 -0.6711834 -11.292273 12.915059 0.5803664 3.1461833 -9.102027 -8.412777 0.91005826 1.8342909 20.361948 0.17830063 -7.7488394 1.3654646 -2.3201456 -5.790728 6.481503 -4.219322 4.366116 7.221016 5.258615 -4.2057056 -7.182424 14.743714 10.307018 -2.7769804 -2.0777626 3.1746428 3.0202975 -5.835098 10.811711 -13.2431135 -12.833241 -8.608704 3.0170403 -9.792069 -2.1809945 -8.50625 10.45149 -0.26120883 0.86447555 -12.452778 12.867071 -4.949096 -10.132697 -7.891519 2.6932204 4.422537 -0.6920104 20.117764 -7.6966386 -7.3075943 13.857038 -8.301522 -9.963504 -1.3789289 -6.413487 -4.9044123 14.592229 8.757295 3.6951625 -2.8142133 11.233711 11.522071 13.539255 5.2588763 9.613416 0.77589756 7.7410984 -11.008857 10.990098 -0.76711714 6.3550644 8.941506	Arachidyl oleate is a wax ester obtained by the formal condensation of icosan-1-ol with oleic acid. It derives from an oleic acid and an icosan-1-ol.
136181834	-4.250807 4.0103865 -5.167235 -0.19765621 -3.041696 -4.6979504 -3.9558287 1.8628535 -1.1569406 3.35036 2.3315187 -5.892882 3.1897573 7.809433 3.5536194 -3.1169455 2.9752169 1.4441216 -10.6902 0.8422061 -2.8391662 -4.636883 -2.408552 -7.2948365 -2.0341775 -1.6351024 0.8736042 9.534769 -3.6446812 -4.281142 -3.252825 -2.526455 3.9020257 1.6199998 4.2729177 3.787439 0.3740981 1.4611228 -1.1091491 0.6700879 2.786531 0.99054074 0.41288397 -5.67116 -3.6875196 -2.7495086 4.8294663 0.34894466 0.3615136 4.3601985 6.5092444 -2.641333 4.9080563 6.8484116 0.66463685 -2.6307445 -3.0100408 -6.7357683 -4.198231 -2.7237098 -1.6664336 1.3713148 -0.9184857 3.462643 -4.409788 2.7749152 1.5684012 2.019809 1.5184639 0.74083525 1.9440185 4.843997 -5.7329907 -2.6457791 -1.2273854 -1.8640422 -7.657536 5.7988005 6.8307486 5.1162534 0.71858895 -3.0711105 0.6909674 3.4462016 -0.9416751 0.44017154 3.166231 -2.9472702 5.5698166 -3.4230082 -1.4605535 -1.2344538 1.9821633 0.67733437 -1.380044 2.555236 2.4321635 0.15136063 -4.396253 -2.5202339 -1.6365451 -5.0564485 -9.165436 -3.1874409 5.6734324 0.91766965 3.0548522 -5.104658 0.9129684 4.241866 -1.61528 -4.503135 -6.9399786 -3.1223018 5.596484 -4.5140276 4.9972935 0.8000418 3.9078388 9.397875 3.613657 -1.412616 -2.9088967 -0.7093534 6.170875 -9.125518 7.7291517 5.07641 0.79973304 7.119176 8.918138 -2.5141845 -9.518366 4.136973 10.829334 3.0124166 0.7621688 -2.397207 8.071274 11.130789 -4.86667 -2.1853921 -2.3182797 7.81112 9.788607 -8.433275 -1.0024287 1.5697458 -8.4396 1.8255987 3.0673563 -1.3218842 -17.46878 1.9961886 0.6705965 -2.591175 8.164418 2.3735764 4.137966 -8.233731 -5.314467 3.5667732 -5.069213 -5.8965487 4.652787 -5.940935 6.4887013 6.2743864 -4.8442173 -2.7746575 -2.114533 4.4307084 5.295167 -1.5936022 0.54937285 -4.968384 4.3487816 6.396925 -2.4377995 -0.45002884 6.5271935 -1.2077528 -5.701027 -3.7697656 5.758811 -4.6293263 -6.954853 5.151588 1.1759522 -0.624161 6.931427 4.031632 1.8913184 -0.7884121 -4.30299 1.6563096 4.868985 -1.0529957 -1.2084341 -0.03508813 0.9075898 -9.43394 3.7896793 4.1079617 -0.45391285 1.2863812 2.346109 -5.522437 4.2832394 2.5585053 -1.6722637 7.4868035 2.6498508 -2.6792827 7.866273 1.3559319 -0.6961901 1.9541465 -1.1865526 -1.8971498 2.4758089 -5.2730284 -5.636688 -0.1762129 -9.86773 0.22297893 3.6432908 -3.1934497 1.2759105 -3.7770612 1.0782473 5.9468584 1.4887209 -2.9287198 -0.60088146 -1.3594222 0.62220067 -1.7400377 0.71424663 -2.1540222 2.5823822 -4.9437127 -3.6259277 -1.3728452 -0.54143816 -2.668584 3.3962178 1.522804 -1.9146928 3.7568269 5.181749 4.240187 0.17147636 1.2322708 -4.9573493 -0.113319546 4.727516 -7.900056 1.013473 -5.3081 -1.5530523 -6.9730883 -8.299247 1.45605 -8.566871 2.4209347 1.1375817 3.2419727 2.2125614 1.9926298 0.8600922 -2.8119712 0.72147316 11.807331 6.803281 -3.1725426 4.9957576 4.866834 0.40775335 -4.589839 -11.25892 -3.4964519 -8.520293 4.0159 5.5244904 -7.132501 0.88113236 0.93461263 9.388811 1.5468892 3.6534543 0.9198927 9.133198 -1.427158 0.872174 -4.1085935 3.1926992 0.76908505 2.372399 3.9209712	(3Z,5S)-3-(1-oxidoethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione(1-) is conjugate base of (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione arising from deprotonation of the enolic hydroxy group; major species at pH 7.3. It is a conjugate base of a (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione.
15983949	8.20757 21.513311 3.0390694 -2.3634589 6.157131 -27.897053 -7.377286 14.994395 13.318359 11.676756 10.420736 -15.398885 -7.097811 14.161901 6.8679156 -7.902297 4.3611665 -3.016027 -30.273216 13.493573 -15.888257 -16.219065 -22.957397 -7.0247593 -15.0828495 3.5268366 -2.9227755 11.646571 -2.9508739 -13.94701 1.0384012 0.505234 4.045515 8.657748 21.179691 -0.46726382 2.0600328 13.780089 2.2928388 -3.2088697 -16.484478 6.237135 -1.0261661 -5.7506895 -11.101645 1.2714325 5.7692375 -0.5960324 -4.1507344 6.712531 20.574549 -7.8712783 11.837855 6.449131 16.604727 -5.413909 -4.158017 -4.339018 -13.428707 -8.227276 6.9637933 -8.961593 3.3049297 7.913511 -5.9477344 2.0479147 4.443994 4.4485474 2.3322153 -0.67157197 1.9781748 5.2186766 -16.6362 3.8617995 -1.1968327 -0.41353464 -17.746477 11.105592 3.5978067 7.1547804 -5.254411 -11.592144 -1.3430997 4.472746 -0.40724903 -1.6473566 16.527374 5.834455 11.456545 -9.335834 -3.7676969 -2.3557432 3.5465517 -1.2442012 -9.831653 -1.2710092 13.25875 -3.0250769 1.4520957 -2.8523934 9.233378 3.268541 -16.966862 0.7879643 5.360607 -3.0880678 7.1081796 -5.42002 4.595623 14.168679 -11.35352 -0.3987226 -3.0527775 -2.2205522 23.795258 -2.7545958 0.012682281 -1.9420915 18.924988 9.595606 17.652071 -3.608785 -27.227354 0.9631101 11.569956 -21.865313 28.405579 13.079754 -3.3160357 15.883109 7.6740284 5.43719 -17.2789 17.94943 29.464577 5.6275077 13.2846155 -1.1621447 19.76415 17.727734 3.0056043 -4.358736 4.1705775 10.178744 25.609219 -11.5471325 -3.8200574 26.882975 -19.795013 3.009137 17.269428 2.6115215 -24.057507 -3.9338596 -2.4083128 6.563941 21.169165 17.465178 18.042068 -7.6948805 -12.059991 0.5169728 -20.348438 -5.5516524 7.453439 -15.015156 33.259407 8.090809 -15.464509 -3.5791194 7.8082633 6.4581995 15.526881 -8.668736 1.3755305 -4.0895452 13.5889015 5.721781 9.959989 2.9318073 -5.5577545 2.9359899 -7.126613 -9.420712 8.94935 -6.2199163 -0.52618986 -6.2232404 0.8599236 -5.633178 16.238224 7.150079 1.3281933 2.0815609 -10.060529 4.9569383 1.011424 -6.8323307 -4.884944 -0.14084516 -4.78556 -11.496135 9.394427 18.36486 8.815921 5.872905 2.8147137 -5.7141848 11.894731 16.206564 2.7099733 2.0911434 -4.586397 6.538131 -4.9751525 10.404625 1.8906982 6.7575297 9.661319 -5.610311 -2.3539767 -18.326937 -7.048791 4.586877 -9.348594 -14.242225 -6.08493 -7.900651 4.4211745 -4.8776727 -1.4336884 10.911101 1.6224108 -1.9139128 -1.1894873 1.7351027 16.692457 -4.909921 -3.9470305 -6.9038553 2.6950157 -7.7579365 -6.984752 -3.3512127 10.148359 -2.9732885 2.4300554 -4.701783 -0.5014146 -6.2467165 9.089669 7.329857 4.443402 2.1869433 4.2366524 15.697452 -1.0942491 -22.014511 -6.481925 -4.0623627 -6.420506 -5.490021 -0.41714978 -0.090244755 3.3366015 -6.5494494 1.7597382 5.231495 3.7469692 -0.4712334 0.6811813 8.604949 10.965683 -4.4244757 21.980892 6.4101276 5.5158725 -12.807581 -0.14913076 6.834972 7.5002956 -11.7166815 -6.5278554 -1.3740202 8.329817 -15.731234 -1.9459292 -10.629293 4.268509 -5.6610575 8.248182 -1.5193534 14.586139 -5.962259 5.9845014 -13.426611 -5.4499564 3.4772644 2.9562018 8.941743	NADPH(4-) is tetraanion of NADPH arising from deprotonation of the diphosphate and phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen donor and a cofactor. It is a conjugate base of a NADPH.
25171916	3.0826583 11.972527 5.143957 -12.153708 2.3738291 -27.80469 -4.4604244 9.566621 0.8074649 10.58497 10.922746 -19.865786 -4.701988 1.7389215 3.3621666 -12.084551 0.9235289 1.6065018 -37.08221 9.318197 -15.086018 -18.213074 -8.324848 -27.537796 -13.917864 11.871091 3.603155 23.137981 -11.64612 -11.999535 2.0871372 -10.078558 -0.7243119 19.341425 26.516367 9.718043 -13.701723 33.134785 -2.039375 11.077238 -11.658461 -10.379205 -1.2149731 -1.6475246 -20.198957 -3.7183046 -4.94356 9.935414 -1.2092347 30.57769 18.98211 3.775172 18.723642 11.938779 19.260157 -10.407881 -3.4698057 4.348497 -2.6383512 -8.068065 -0.25433996 -25.556623 0.6375138 28.227291 2.7927651 3.1486657 2.4971662 0.49308574 7.7763224 -8.8385105 0.32250106 0.38209447 -15.835062 14.317602 -4.3439345 -5.820075 -19.444447 23.105625 2.101317 7.9240055 -18.360651 -7.893731 -2.7125423 16.56956 8.128984 -4.430071 10.220335 6.291485 28.77867 -12.613889 3.7201777 11.182668 7.426948 1.6742249 0.25963044 -7.4670553 13.099476 0.6892957 8.292881 10.20419 14.948006 7.335047 -21.073524 -0.74810076 -8.3384905 14.481108 1.3900827 0.5787287 7.1912484 19.412151 -15.466707 15.518793 -9.966086 -5.891732 13.161845 -8.617158 -5.187752 13.435057 18.669424 25.888247 27.954813 9.688529 -20.397135 -6.4170513 11.52165 -40.9694 27.697798 22.08904 -6.868596 16.672335 21.532276 -11.009229 -16.728853 23.088396 27.808754 0.1268706 14.160794 2.4907634 34.2226 10.444089 -20.814396 2.3747885 1.645145 10.524631 38.627193 -33.269306 -16.487562 30.738152 -23.383936 4.003007 12.175892 0.89685404 -17.345701 7.5106854 -7.8752384 11.546775 24.179178 26.406479 41.104473 -3.6657896 -32.484547 6.347288 -16.205 -12.574655 15.945947 0.365094 34.26221 23.488338 -19.948114 11.084025 14.974426 27.827312 3.2611272 2.0566072 -9.08918 -0.6368078 33.93741 21.829731 -23.598682 -25.561037 -5.866345 7.7011395 -17.440393 2.6613836 13.839854 5.5232806 -3.6398795 -4.4034085 13.224767 15.816596 9.851054 27.971832 -1.8448384 5.3408103 1.0305288 5.7681675 7.0370274 11.929055 10.463545 6.53444 -12.206525 -5.196209 12.6121025 19.798075 7.7191696 -13.626691 0.73073906 2.0167298 2.0711908 11.065866 -7.245728 -5.7390037 1.8150538 -21.033682 -2.9462702 5.409877 -13.522241 -4.043133 17.776087 -10.858139 -9.929192 9.39176 -11.712654 16.1264 -33.857132 -3.8902895 -16.799358 5.8470483 -5.534018 19.707075 1.7810462 8.569163 -6.640879 -6.7433057 0.3476289 2.9549873 29.597605 -0.9744428 -21.814411 -3.7313704 -6.2381535 -5.300699 6.7462897 -5.731154 10.104192 8.306096 6.7683415 -12.355906 -11.397693 8.75709 11.195011 1.6665858 -7.957284 7.112035 6.1001353 2.1393673 7.912431 -24.247688 -16.237642 -3.2147343 -3.6533937 -15.419735 1.8657413 -9.804541 10.52043 -4.621185 6.147583 -5.935627 19.498377 -5.514058 -8.375901 -10.069047 2.7152667 8.447324 14.063313 26.61655 -8.414633 -12.520508 20.364504 -4.434732 -13.359453 -3.074841 -5.4457846 -1.1850185 23.821215 -1.3908943 -0.20534934 -5.4723606 21.664799 13.612381 20.83162 0.14632434 25.310776 -1.8236084 8.118109 -25.947102 8.008737 -4.749493 14.880873 13.159912	2-O-[(2E,4S)-2,4-dimethyldocos-2-enoyl]-3-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid, and at the 3-position with palmitoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
14163574	-0.92397857 5.6564875 -3.7849846 -1.0790402 -4.1218014 -4.3247304 -5.551087 0.010094047 1.6533455 4.5630655 2.8419294 -4.6246057 -0.43037835 11.297241 1.6675948 -0.7533636 5.752988 -0.65412664 -10.472569 4.6806574 -3.0327864 -7.5271206 -6.158639 -2.4845917 -4.455196 1.3309722 0.2652817 9.102021 0.19572014 -3.6476078 1.5613815 -1.8547676 1.187968 4.4682646 6.4085765 2.138074 -0.5179675 2.3300388 -2.163701 -0.24273711 -3.383791 1.6464465 3.3358557 -3.0626261 -0.09869777 -5.1228294 2.73257 -2.0174003 -0.325063 5.8153024 6.19429 -2.4874537 2.8235776 1.2151487 1.6378155 1.9563302 -0.8778723 -0.32879794 -1.4011714 0.4811749 0.31208736 -2.807273 -3.7602124 4.1190352 -0.9614198 0.57800853 2.8595204 6.529838 0.5126283 -1.1915259 -0.061433956 1.4653047 -2.684205 -0.60959363 1.9953303 -3.703661 -3.9681056 8.788058 3.8513 4.2686315 -2.233716 -2.0867925 2.5945182 2.670174 1.5248963 -2.991299 3.8611655 -3.112894 9.423539 -5.4560995 -0.7535612 0.060589567 -0.19062288 0.098254874 -4.042027 2.3016448 1.711392 2.1474586 -0.8101516 -1.5994197 1.6943926 -6.910253 -8.2752285 -0.7425371 5.178194 1.5130372 -0.054399457 -2.660595 -2.1672928 1.4392068 -3.4507792 0.35930264 -0.585189 -3.9766934 5.9282894 -4.2665873 -1.1656642 -0.5816343 4.3269672 3.8570726 1.5810747 1.3266864 -4.4403224 -3.4563522 4.147369 -7.4908957 8.07093 1.9677274 -2.8758335 5.815073 4.287335 2.393857 -6.4163823 1.4254878 10.235115 3.272113 4.0982466 1.9293772 6.281344 8.452509 -2.8020754 -0.067097485 -2.3580792 3.5547004 3.7352624 -3.466988 -3.0085807 3.9723904 -5.0690417 -0.5614139 1.9002911 -1.8128401 -10.509102 2.0570526 0.19763908 -2.5621712 8.22455 2.4480445 1.8295783 -5.616494 -4.491274 3.511724 -3.3691514 -2.9901612 -0.030500442 -2.2482693 8.409718 2.9003744 -4.272771 -2.6003222 -0.28828412 2.1150186 4.3245893 0.046721004 -3.485851 -2.7502096 1.5227106 4.727584 -0.32913503 4.01408 -1.3898528 1.5901163 -7.563422 -2.3355849 0.71661794 -3.3489811 -1.4909316 3.0537102 1.9090413 -0.36699963 2.5963068 3.518811 2.7954192 0.3272361 -1.2314762 0.27590746 3.3109944 -1.7984333 0.8526046 1.8382822 0.46466923 -4.8542757 1.9131384 6.754842 1.3748834 2.3485286 0.8380731 -2.8569353 2.6032004 2.8630815 1.771212 2.3171022 1.885313 -2.345954 0.2543602 1.5446863 0.047371805 0.2789334 -0.6931597 -1.4811205 1.2580962 -6.150776 -1.9664954 3.3479383 -3.0672836 -4.30718 1.9294798 -1.2008853 -0.10636515 -3.235307 1.7278769 1.6857271 4.0877485 -2.0894482 0.48995325 -0.12008726 0.8140414 -0.73365194 -0.31363398 -3.4418774 -4.5973473 -5.048568 -5.6533885 0.9645838 0.9785695 -2.7889266 2.400226 0.8449738 -1.2563561 -3.9033616 4.4515986 2.6010246 -2.0077107 2.8193717 -0.10430815 1.6342093 4.4640145 -4.0056167 -0.36742052 0.2816953 -4.611885 -2.507706 -2.8270924 0.7478577 -5.5017757 -0.4630648 2.1830924 -0.648092 1.5410734 2.0729816 0.04869409 -0.94555926 -0.8868102 4.1447396 4.663696 -0.6645248 1.3494151 0.78736943 0.50224745 -2.1840122 -8.612827 -2.5821457 -1.2120119 3.6115007 3.4508173 -5.05925 -5.1703277 0.21959825 5.684418 1.9019254 -1.8440123 -0.7000892 7.8741336 0.7717891 -0.03548238 -7.614609 4.689315 -2.8572025 -1.508421 5.800974	11beta,13-dihydro-8-deoxylactucin is a sesquiterpene lactone obtained by formal hydrogenation across the 11,13-double bond of 8-deoxylactucin. Found in chicory It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a sesquiterpene lactone and a primary alcohol. It derives from a lactucin.
126456493	2.2747555 8.507476 -1.0378529 -1.9359138 -2.8296838 -14.813532 -4.792042 0.20662943 6.266357 5.4786234 4.0886245 -7.2529335 -4.735415 13.05424 4.3468556 0.65188205 9.249941 -3.6268616 -17.385447 10.175716 -7.406894 -11.370518 -8.4127445 -6.2850046 -7.4799576 2.939907 0.6870726 12.549635 0.039029777 -5.148586 1.4096116 1.7805487 3.635063 8.598764 12.810786 1.0519817 -2.0490813 6.914031 -0.9835859 -0.2166549 -9.81756 4.2354717 5.5927997 -2.4749973 0.107085764 -3.681568 3.507618 -0.6968425 -2.2337985 12.076517 7.4774985 -3.9321263 6.8917933 0.3575495 7.353454 5.128335 -4.267548 5.338998 -3.1766143 0.43904394 3.179157 -4.858607 -4.3434663 7.5377603 -5.2339554 -0.7894002 2.7219732 5.8458047 0.30697623 -4.0883694 -1.1683401 5.039357 -6.0023303 1.1414378 2.4212027 -8.656526 -11.586314 12.621844 5.5613146 6.801873 -4.1286273 -7.3818445 -1.7151967 5.7262745 3.5596156 -6.4718766 4.7473555 -2.272863 12.113511 -6.4631553 1.9257003 -4.387395 -4.1881213 3.474756 -1.8096405 0.19032562 3.0090387 1.7723072 -4.310308 -3.6438043 3.4141164 -9.203294 -12.880473 -0.10433608 11.010159 4.4795213 -5.8521457 -6.6817794 -3.1280422 6.430273 -8.327136 1.8581747 5.0583534 -2.419731 12.253613 -9.959283 -0.19333105 3.0308993 8.514367 8.716843 5.9282184 2.2435074 -8.724015 -5.467184 10.2938795 -15.67401 14.262028 7.309911 -9.375304 7.8031163 2.4657562 3.4025686 -12.637119 7.104665 17.732147 6.641966 5.9028544 -0.46918896 10.652498 12.242509 -7.371474 -0.42168304 2.085933 5.386512 12.35186 -6.768848 -7.8028765 8.492873 -8.728844 2.49806 5.675412 -1.7636594 -11.003468 1.6208706 1.3138837 1.427018 13.599928 4.013877 9.946761 -7.5385675 -12.43929 2.054124 -8.211688 -2.599539 -2.3252869 -4.0605884 20.109425 5.942966 -8.312569 -4.083081 1.8281608 5.36187 6.581067 -0.95696634 -1.9581983 -1.9842377 5.2806354 9.429106 -3.7834752 4.5429025 -3.420745 3.5642838 -12.6261635 -1.4089255 4.4295874 -3.160641 -1.9082422 -3.4515822 0.92001945 0.43457526 9.437484 4.0467057 5.2212377 -0.13926092 -1.197348 3.341993 6.481488 0.028178632 1.2127291 2.2727282 3.5774143 -3.66962 6.041886 9.824592 4.780603 3.9400485 0.17553695 -0.20019716 2.515515 7.4745336 0.75264627 1.4031467 -4.8787017 -3.4375968 2.9189575 6.1371202 -1.0987813 -2.0887427 0.63967717 -3.199539 2.9945195 -9.236798 -5.664949 3.1735222 -2.773472 -9.435617 -2.5034156 0.16522548 2.6061647 1.1685222 1.7300278 4.2739844 5.541153 -0.28249043 -2.2781656 2.7655864 5.4751954 0.98770297 -5.071465 -6.6992526 -5.8123946 -6.3665514 -6.1253347 2.2748253 -0.7162456 -1.9864469 2.9871335 0.6874579 -3.1698358 -5.0208607 4.0684185 4.871509 -3.288886 4.3057323 1.3990963 8.324695 5.5685997 -10.902881 -1.0056138 0.975334 -8.044013 -2.1159987 -3.4182472 1.7112861 -8.286378 -5.1180925 2.8029819 -0.40922254 6.199436 1.1075258 0.25442106 -1.4671676 -1.3341341 9.03205 13.88392 2.8724582 -0.15599895 -2.1759453 0.41021767 -2.381338 -8.498634 -8.373549 0.12282184 2.920454 5.0283856 -10.364666 -7.4769316 -3.5270243 12.731433 4.45653 1.5304867 -4.6085067 16.95156 -0.70402944 -0.13620839 -13.235263 2.0538983 -5.4148374 4.874789 6.6996894	16alpha-hydroxyestrone 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 16alpha-hydroxyestrone in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 16alpha-hydroxy steroid, a 17-oxo steroid, a beta-D-glucosiduronic acid and a secondary alpha-hydroxy ketone. It derives from a 16alpha-hydroxyestrone. It is a conjugate acid of a 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide)(1-).
16590	0.6914728 1.7144328 0.8683122 -1.6500958 -1.1458055 1.1810433 -1.7014654 1.5899202 -3.5940354 5.0822873 2.3078403 -0.5357324 2.919477 2.7417297 0.8105958 -1.0318993 3.912789 -1.15726 -1.8978134 2.5189366 -2.4038982 0.5845612 -4.4701176 -4.552622 -2.2645776 0.43514642 1.1635438 4.443767 -2.8781128 -1.084341 -1.9849048 -1.064492 -1.9674983 3.039656 4.028889 0.26588148 -1.8210976 4.53088 -0.17146586 1.1380056 0.9043827 -4.040615 1.9514602 3.4606833 -1.4277349 -2.091992 0.16214007 -1.2274371 -2.1673074 1.9941059 2.5624392 -0.91054654 2.929183 3.3135922 1.2501704 0.7204319 -0.02371373 2.7422483 0.78511137 -0.07915264 -1.5604529 -2.1731436 -1.2976335 7.1234365 0.4822898 0.6259028 -0.5605761 -1.7227455 1.8041408 -0.9863106 2.2826312 0.943789 -1.0394282 0.66167057 -0.9294612 0.6262277 -3.8914354 2.1735268 0.81707394 1.970393 -2.963326 1.6787598 0.775602 3.0338118 1.0929341 -0.053705983 -2.3716052 0.08831854 2.1502442 -0.4127376 -2.035258 4.495725 1.0797871 2.5840614 -1.022113 -2.9583867 -0.19821426 -2.652219 0.75109863 1.6777885 2.0832064 1.7456455 -1.0745052 0.5002786 -3.4324822 1.3333565 0.6181171 -0.65424365 1.1783724 2.3073494 -0.8950183 -1.6329752 -4.702213 0.027482718 -4.6603584 -0.85550135 -2.739876 -1.4382583 2.5507302 3.001019 1.4011414 0.9057887 0.13980806 -1.0766203 1.7415153 -3.5317402 2.1615572 -1.1168033 -1.3775904 -0.3807342 1.6587728 -4.2809606 -2.0929956 2.3864038 1.1430832 -1.5336263 -0.60187507 0.81018895 3.6416602 1.6693541 -2.0240974 0.31123197 1.6756141 3.1112454 3.4101176 -2.337909 -0.98188233 3.3870893 -4.5616865 2.031018 -1.9208713 0.40370652 -2.8394794 2.766307 1.9318843 -1.0157914 -3.09012 4.736604 4.392762 -1.6362773 -2.6875503 2.6513002 -0.31857848 -2.1263278 0.41439417 0.69870794 0.10407302 3.114078 0.49708945 1.2675123 -1.6870794 0.04924988 -1.9305922 -2.211102 0.16964866 -0.96163756 5.2020617 -0.48284054 -0.14402759 -0.4203916 1.9211426 0.3196132 1.2359016 -0.31751418 4.7421293 0.39263675 -5.202841 -2.3683763 1.6693054 0.9663536 3.938585 2.9408734 -0.87007403 -1.6721938 -1.5375775 2.3513398 1.4295543 0.3307513 4.436181 0.2989133 -2.454983 -1.8411326 2.6336095 1.5985996 -2.7164028 -2.6855826 -0.28223962 -2.933588 0.4531004 -0.6252959 -1.5969905 2.4747043 0.5681281 -2.4042158 1.9521848 -0.20044391 -0.8349537 -2.8302019 2.3538318 0.3402474 -0.32595068 5.2459435 -0.47544935 3.1655507 -7.2087526 2.2056675 -1.5613775 -0.44112793 -2.1415186 1.0668716 -0.19368067 -0.4938668 2.4710233 -4.000987 1.9916375 0.89891726 3.658909 -0.92059493 -1.0588644 -1.7224529 1.9864398 0.064175904 3.9157143 -4.147988 -0.6914391 0.8138346 1.2498531 -2.8230426 -1.6742798 2.071885 1.2531531 1.7633803 1.0589553 -0.9232459 2.1012316 -1.2848055 4.1552057 -4.595452 -1.5647951 -1.4351064 0.9809456 -0.7002497 -3.584651 -5.1342206 -0.9933996 0.8089205 5.358959 0.73259926 4.024053 1.4973189 -3.3123212 -1.105067 2.5411732 3.3960314 0.4861961 -0.81873834 1.7890283 3.6561122 1.6177789 -3.9493687 -5.211535 -1.3488632 -3.912363 0.96209013 1.4751499 -0.3527736 -1.1453253 -1.7393961 3.2355685 1.8777454 3.3579803 1.4613569 2.5619078 1.960413 1.1489173 0.07567671 0.8801758 0.63088083 0.17468178 1.039175	Diallyl disulfide is an organic disulfide where the organic group specified is allyl. It has been isolated from garlic and other species of the genus Allium. It has a role as an antineoplastic agent, an antifungal agent and a plant metabolite.
25201642	8.133309 13.737876 4.9201717 -1.9194779 0.32168484 -18.311687 1.2608542 8.630888 8.139904 5.9818606 8.849101 -4.6153812 -7.920386 7.266509 1.4239265 -5.7769036 1.5958209 -2.4167025 -15.801479 9.429595 -13.722974 -13.036618 -12.66476 -3.176629 -12.54726 2.6749175 0.604922 5.337782 -3.0825026 -4.552232 -3.41986 -1.8696421 0.88637656 5.826565 14.789685 2.1125517 2.2989154 8.844117 -2.417862 0.18653534 -12.259483 1.6655109 -4.27355 -5.6454406 -6.289863 5.408914 5.1088815 -0.91526294 -5.2657237 2.992487 16.679064 -4.9021754 10.943202 3.1757388 14.656421 -3.274277 -1.4247108 0.20802233 -12.024601 -4.8362617 7.961848 -6.6673045 1.687619 6.9334965 1.2411559 3.5639567 4.3169885 1.7897121 3.866664 -6.129151 0.66258 5.077393 -12.05779 2.6455355 -0.645036 -1.061038 -16.200335 5.0517 1.806734 1.6117684 -3.7457213 -10.752962 -4.051029 -4.044552 -0.92409843 -0.72257656 12.601036 6.8624105 7.9068913 0.1186053 -2.1123595 -0.44617468 0.8694039 -2.2530327 -7.965175 1.5461419 15.926092 -1.7563918 5.711181 -1.2866739 10.892132 4.4741297 -9.581084 -3.4227629 -2.5341797 -3.8205192 0.026921082 -3.809259 8.0665245 6.9215307 -12.290838 -1.6478715 0.6719885 2.593194 14.566098 0.9042142 -2.1318817 -4.639001 10.176302 3.0229943 13.694612 -1.0440062 -20.697964 0.27020147 4.4932966 -13.595844 13.440241 10.299458 -3.158311 8.91519 3.65907 2.8528214 -9.258863 9.931579 15.028528 4.2512064 14.137174 -4.513805 11.861858 8.087814 0.36883616 -0.3545135 -1.5409427 5.4425793 16.085854 -8.17554 0.46825594 16.47166 -7.55735 1.9830136 10.579856 5.0861673 -12.749428 -6.748502 1.8740184 6.140135 14.197609 10.848719 12.063478 -2.1113074 -8.427826 6.6941547 -11.380191 -1.399763 4.187724 -8.304026 16.258406 2.7775514 -16.087063 -0.2672617 10.624804 12.746549 6.375593 -4.278128 -1.4320998 -3.224493 11.386061 7.321764 11.122332 -1.306324 -6.7973104 4.636817 -7.0201945 -4.1768265 -1.2629901 -4.4470367 4.275116 -3.7847533 3.8671265 -0.69983226 3.4851298 11.369853 4.429045 2.7258415 -7.2009416 1.5156844 4.715037 -0.98870325 -8.61019 -0.73788524 -8.814497 -4.982958 8.962582 12.662853 7.4791913 5.9947963 0.084699646 4.71461 9.226395 13.505753 -0.39830184 -2.9116523 -6.3608484 0.50034094 -6.09556 0.264371 0.5641368 3.386872 11.014315 0.0454033 -6.188519 -6.8710537 -2.328492 6.667807 -2.7213733 -12.823424 -1.5842268 -1.1160562 0.27317792 -1.638167 -2.0268776 7.996684 0.7135223 1.7507955 0.03589209 -2.355702 12.3877 -7.440743 -3.1190052 -2.8717668 2.8667881 1.0487463 -0.052237257 -5.3743734 12.692843 0.023373254 -2.0918906 0.5816556 3.99034 -3.2603793 2.6446671 -0.8728426 -0.17396466 1.6753783 3.2007954 6.5947547 -2.2340252 -11.627315 -1.6405375 2.5675144 -1.6710031 -0.4650306 4.3335505 -2.62167 6.4360476 -3.723447 -0.5740472 0.38238484 4.5414596 -3.0770512 0.8017322 7.130329 8.3404455 -7.851213 13.851476 7.9229984 1.8829844 -14.8726015 2.21744 6.3002744 9.4792595 -9.349337 -8.20134 -1.6182138 6.5020666 -9.521746 1.3582268 -7.78354 0.81707406 -1.267138 6.4354124 -1.0022737 7.859178 -3.8674974 3.1817687 -6.752228 -7.9056287 4.024486 6.923449 5.214287	1D-myo-inositol 1,4,5,6-tetrakisphosphate(8-) is octaanion of 1D-myo-inositol 1,4,5,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1D-myo-inositol 1,4,5,6-tetrakisphosphate.
53477823	-0.15561569 1.3584794 0.04222825 -5.7413154 0.6757687 -7.1645465 -0.9642213 1.3787274 -3.0395508 1.5580468 4.3956466 -8.5137825 0.21413583 3.1226246 -0.9191152 -2.9256766 -3.152612 -1.4698443 -8.768582 2.4159122 -5.64289 -5.9332175 -1.746657 -5.3384604 -3.7756917 2.4307425 0.72126704 9.281294 -2.4726741 -6.776372 0.1613281 -5.7878113 -3.4727302 4.0339265 5.907851 4.5099564 -2.9536655 7.6610975 -0.86228484 6.0483737 -2.3862274 -2.8562975 -2.2950056 -2.2000384 -9.065686 -0.46640113 1.9043697 -0.048752964 0.85141116 3.7519832 6.024492 -0.339541 4.18488 0.6570603 5.2391787 -3.1999347 3.122819 -0.4938864 -1.7159188 -3.4708912 -1.2189801 -7.3588715 4.1261916 7.367486 -1.4707638 3.673245 3.7407935 1.2011521 2.3774972 -2.7065406 -0.73605406 4.7106504 -6.9923472 1.5986121 -2.5983844 0.28699327 -6.238307 3.0425131 1.1213921 6.436378 -4.0232725 0.79640603 -2.3089273 4.575896 2.5009503 -3.845083 2.349759 2.4866009 7.582716 -0.7062778 -3.2714784 1.2749119 1.6459308 -0.0075371754 -2.5328987 3.9562745 1.5569226 2.0451698 -0.27070907 2.0709035 2.6107535 0.14675616 -1.3016676 -1.5432769 -6.214912 0.13574666 -3.1209188 -3.1687746 0.50421983 6.8441687 -5.1192904 -2.7151673 -8.196755 -0.25031602 2.3064535 3.1369505 1.2323374 3.9199028 2.434251 4.2804728 6.0756197 0.52381235 -2.644591 0.62062955 -0.41387036 -11.708572 9.732856 10.69844 -0.8660047 2.3734195 8.689193 -3.4995863 -5.7764654 2.725433 2.4948692 0.41509745 0.28915244 1.521396 11.342911 -0.0041211545 -5.2166963 0.6587239 -0.92897475 3.3643122 7.591318 -9.622427 0.11468854 4.2231784 -3.9529202 -0.14386377 0.20539716 -1.5871711 -10.674054 3.0918303 -0.8502029 0.34104732 1.8210194 5.0426617 8.222404 -1.3317113 -5.1921144 4.692495 -1.6507821 -7.388852 1.6944336 -3.8971517 4.1601567 6.532239 -2.6705341 3.3643255 2.2050786 8.50477 0.009579256 5.359584 -1.1074073 -2.4198294 10.084575 5.5984035 -7.744679 -10.72877 4.5333233 1.164348 -3.822591 -2.1869354 4.5899334 2.020655 -7.325239 4.619383 2.0389009 7.096857 7.449137 10.811531 -0.3726412 -3.8418195 -0.5237968 -1.8129994 2.2680607 4.8581476 2.2045393 0.63209176 -3.8939464 -0.30227938 2.035541 3.1456206 1.6367261 -1.09104 3.4137738 -0.14593512 4.323289 3.0312672 -1.5164052 -2.3340075 -1.7165477 -2.4553514 -1.9651847 2.1009078 -2.9090786 0.936134 5.3293138 -0.499264 -1.4389763 3.392409 -3.6621606 1.4387391 -10.173992 -0.8668946 -3.3575282 2.6452246 -3.632702 3.8742046 5.504003 4.5230565 -4.80916 -5.589097 6.405865 0.5529145 5.948102 -1.3589704 -3.4774017 -0.4925091 -1.8634288 2.9757993 2.4867702 -1.9782802 2.9295955 -0.57916194 -2.1653972 0.6266774 -3.6397583 -0.20799005 3.2456062 3.9141998 -0.4420733 1.7362812 -0.6640937 -0.23991966 3.795097 -0.9871433 -1.0003163 -0.047755152 3.5001283 -3.6023836 -0.48954514 -2.01044 5.4359345 4.238031 1.2317659 -1.7182657 4.294976 -1.8009453 -2.428207 -2.975871 3.3951557 4.998394 5.48503 1.6492724 1.7085632 -0.38296056 0.13337058 -5.4130406 -4.991473 0.43008423 -1.949415 2.1079888 4.9489884 2.1952355 1.9105511 -2.1683333 2.015516 -0.71997166 8.802821 4.165856 4.5777435 -6.27652 -0.7083748 -10.396126 -2.6125257 3.112854 2.5396805 3.9214866	2,6-dimethylheptanoyl carnitine is an O-acylcarnitine that is the 2,6-dimethylheptanoyl derivative of carnitine. It has a role as a human urinary metabolite and a human blood serum metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester.
10121152	-4.6928186 8.24292 4.951091 -1.0270104 0.95037305 -25.710295 3.290841 -0.71751034 15.267638 6.1886377 -0.118370146 -6.435406 -11.174368 5.873306 5.945014 -3.2183235 6.5901814 -12.043472 -29.710714 14.079393 -7.2415104 -20.96893 -14.861174 -7.108636 -10.831356 2.7233598 4.6476097 7.8402786 1.9573524 -9.117698 3.1457472 -2.8386154 4.40521 11.748327 20.64858 1.6938369 -6.532922 13.184979 4.241075 0.9726503 -13.477572 6.2463927 -1.747571 1.6900243 -4.766746 -0.06054926 -0.7490671 9.131569 -1.8631827 27.145714 9.897187 -3.8151555 13.258517 2.8874362 20.387844 -0.16561712 -4.491347 13.217555 -4.131247 -3.3351834 6.8326225 -9.306682 2.706241 6.683885 -9.010473 1.0913 6.824828 4.848993 -0.9880476 -9.386859 1.920824 6.175839 -14.9815 5.0256047 -0.41976804 -8.214337 -22.514332 13.552943 -0.7560991 2.9460714 -13.526595 -10.23677 -7.753907 4.2065315 7.636138 -3.8649096 11.689438 3.5787802 11.065069 -4.002131 -2.2269523 0.2593909 0.1843182 6.6540594 -2.8681893 -5.1456795 12.459586 3.3455875 -0.46842194 -4.809343 12.631866 -0.8463036 -18.252756 -1.2476873 11.14783 4.295893 -2.6658487 1.6314206 2.5604692 7.715906 -10.279648 7.179822 3.602712 -2.3845255 18.530785 -12.549933 -5.0006514 7.7994413 13.0308 10.665716 11.458988 3.8714585 -14.208605 -5.1946664 9.307697 -24.484615 21.702557 11.28536 -15.6307 11.655938 0.51686853 7.325466 -17.454874 21.980648 27.16474 4.917986 6.0296226 -4.3062267 22.564718 17.800821 -9.411281 -0.45951325 4.353119 6.623247 28.845882 -11.615763 -9.922158 21.586452 -16.411932 2.2286973 10.782259 5.0077395 -13.379449 6.167173 0.8652122 6.4893003 23.662014 12.967476 26.37296 -6.119861 -24.79747 0.9802733 -12.26442 -1.7594887 7.8910594 -3.9789767 35.308453 10.86495 -15.087483 0.45407254 10.521082 14.630909 11.433042 -2.3744493 -3.9808812 0.21367176 19.143015 18.132933 -4.740933 -3.099499 -12.919258 2.5513096 -13.140028 0.9857014 1.8355093 -4.098965 2.9629598 -10.119673 4.3056984 -1.018239 9.966414 6.763448 3.9217236 7.773482 1.2320725 9.510914 2.824141 2.0464635 3.16949 2.908132 -0.45884222 -2.8872833 6.764842 17.16935 5.841367 -1.5654274 -1.6013873 0.55755115 -0.42157975 9.703331 2.9427316 -3.2681942 -8.905582 -4.437826 -6.1923113 11.613123 -4.0601277 -0.17612556 7.0028186 -7.1665664 -2.2045345 0.6950311 -2.7343926 12.698338 -5.7206407 -11.545229 -12.418643 4.771574 4.5945253 7.00527 -0.3837511 2.8886888 2.0749009 1.4594297 -2.772464 2.2800796 13.058891 -1.0934677 -17.87974 -8.193335 -3.5310333 -1.1660087 -0.86043686 -3.998816 10.6991205 2.5830023 2.302428 -9.108336 -3.9483774 -2.3382018 4.944559 4.8487206 -7.564681 7.5925956 7.461262 10.715636 0.7003164 -18.523008 -8.096585 4.2592764 -8.211239 -8.632861 2.7337298 -1.9070034 2.4380007 -4.925978 9.217413 7.846863 13.508066 -3.4537363 1.0806532 0.9825478 2.6527643 2.0713778 19.03929 18.12377 -2.5957992 -8.606209 10.026898 9.040581 -0.59857285 -2.69969 3.8636975 0.47560883 12.802336 -11.8573475 -6.8833356 -4.441912 15.486066 4.4717255 8.478093 -8.904356 23.012444 -2.501587 5.5327635 -20.646904 -3.609942 -4.278105 11.232223 5.818021	Beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc is a branched amino trisaccharide comprising N-acetyl-D-galactose having a beta-D-galactosyl residue at the 3-position and a N-acetyl-beta-D-glucosaminyl residue at the 6-position. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
2799722	0.8183807 7.869226 -4.912695 -4.3269234 0.71314764 -5.445509 -6.844273 4.30141 -7.7531233 2.7558377 5.7207747 -5.5068293 1.0106485 4.215577 1.9404633 -1.1093516 4.940746 2.1933026 -7.609564 5.9864807 -7.3003187 -3.9089212 -1.4812553 -7.7713976 -0.029890478 -0.63419235 0.8476733 7.336262 -2.661283 -5.8364754 -0.6765334 -1.2099762 4.0607486 5.963864 1.5188735 5.1919146 2.0082443 1.1904091 -0.5041008 2.6277351 -5.206451 3.608855 4.15565 -1.4112241 -3.451566 -1.3595577 9.016382 -4.481718 -3.755131 2.654079 8.504715 1.2094153 3.4537067 3.8170848 -2.5997703 -0.34860927 -1.112938 -2.147997 -6.518667 -0.34164083 2.2073054 -0.36281252 0.9863557 3.2074957 -3.9293952 4.942062 0.71202517 3.2500587 -1.3633833 0.82192427 0.28080958 5.6530414 -5.750488 -1.8166356 -2.2171667 -2.3946078 -6.3543825 7.6167355 8.9528675 9.161396 -1.3794675 -6.8776627 0.14361478 5.153799 1.0368696 -3.868223 0.7700672 -3.0466206 12.460101 -3.306193 -2.165773 -7.187432 -3.5471106 6.1533484 -3.1064997 4.6995487 0.09469153 -3.2923217 -8.723226 0.9639489 -1.249711 -7.433686 -8.897376 -4.4075994 7.110181 -0.7671407 -2.7181628 -7.1323023 -0.4654169 5.7299 -5.448412 -5.067111 -5.4692965 -0.4910976 7.4085007 -5.877983 3.998036 2.3835595 1.360943 8.535575 1.4303362 -4.0706496 -6.6330824 -2.8604574 12.253441 -8.97441 11.240223 7.278554 0.3562091 4.3892837 7.977197 1.1988938 -12.982153 7.544504 9.909927 1.9393424 -1.2540199 -8.098113 1.6302539 7.8873177 -0.589064 -2.8017025 -0.32433662 7.4690413 10.43711 -5.941457 -3.1850786 6.270704 -6.8822966 0.7695487 8.045125 -4.850696 -11.050017 2.2054355 -1.4804457 -4.7137966 5.745144 -1.3100221 1.4866158 -10.943009 -3.561936 -2.1068747 -11.447729 -2.3566573 4.1365967 -7.109749 13.464891 6.01401 -4.1789556 -7.1179686 -4.557091 -2.1017663 9.520147 -1.642097 4.4417977 -4.724867 3.5669403 3.4878516 -7.559476 0.27501312 9.788691 -0.6718967 -6.4927998 -0.0851648 5.729472 0.32616454 -6.2147164 3.1393323 -2.4578557 0.539031 11.391092 -1.1008977 3.5106845 -4.1783657 -8.538504 -2.6732175 4.367657 0.2404728 -1.9948492 -1.1401663 0.93007374 -12.142982 2.9259362 6.012336 0.27430624 3.9734178 3.0768664 -2.0294778 5.793692 6.0206285 0.72810525 6.5691156 2.696917 3.188331 9.61631 2.6622696 -4.3929844 -1.7086936 -3.860423 -1.3147597 6.3879685 -7.3334208 -9.21978 -5.80632 -8.073768 -0.16850576 7.1790113 -3.890835 -1.4363924 -2.2954125 -1.8371572 8.155509 2.1396468 -2.3976526 -1.8052752 2.4247196 -3.656857 1.1558284 3.3027964 -1.8199825 1.8784842 -7.8257356 -6.468897 0.48448724 -2.9910576 -3.2970152 5.9497333 1.8024707 -6.793066 4.2248154 6.155015 7.833703 5.521809 -0.34647655 -9.205879 3.1865056 7.956101 -5.633072 2.947864 -9.405288 -3.4353085 -3.8827574 -7.6850815 3.8240647 -8.413847 -2.548264 -2.4239042 3.1269295 5.295015 6.8138957 3.2608013 -1.7280978 2.86056 10.556288 10.822287 -8.983348 0.98949546 4.5592732 -2.0883608 -1.7435606 -11.491271 -8.958416 -5.3110423 8.802865 4.601659 -4.9094276 4.2621956 -2.036815 5.2685957 -2.1712234 4.6840906 -2.612458 7.568623 -2.6279936 1.8628011 -8.201964 2.744421 0.72266716 -0.6999985 4.874243	ANA-12 is a secondary carboxamide that is anthranilic acid in which the carboxy group has undergone condensation with the primary amino group of alpha-amino-epsilon-caprolactam, while the aryl-amino group has undergone condensation with the carboxy group of 1-benzothiophene-2-carboxylic acid. It is a selective, non-competitive antagonist of tropomyosin receptor kinase B (TrkB, also known as tyrosine receptor kinase B). It has a role as a tropomyosin-related kinase B receptor antagonist, an antidepressant and an anxiolytic drug. It is a secondary carboxamide, a member of caprolactams and a member of 1-benzothiophenes. It derives from a 2-aminohexano-6-lactam and an anthranilic acid.
445835	-13.556557 14.598503 -14.726502 -2.1262603 2.170508 -26.257631 -10.234391 2.7905748 -3.6339884 0.84123427 7.850639 -25.144852 -1.3776946 15.889769 7.4163203 2.6093817 7.1726584 2.4184332 -33.51393 11.474406 -17.350729 -21.172794 -1.8078779 -19.657904 -0.8414291 10.024307 0.359127 22.009607 -6.3847237 -12.562734 -2.4311066 -12.088087 17.628197 23.515238 6.9209366 14.221565 -5.4756403 1.9853061 -3.098644 0.64839685 -7.3411036 3.6790786 -4.0462112 -15.797878 -7.284237 -13.209318 16.895033 -0.7956852 3.2104905 21.820374 13.184726 -2.3513222 16.059334 13.019785 5.528361 5.8095284 -14.99512 -4.981613 -10.965178 -6.9378605 -3.1851633 -1.202832 0.12498182 10.271884 -9.732182 -2.0167272 15.570525 20.333921 -5.938915 4.4508476 7.3014193 13.057861 -10.521937 -7.7457037 -1.6857659 -17.030533 -25.379517 26.141817 28.316362 24.306873 6.0794826 -18.35341 -0.8158189 10.744989 4.3802295 -5.657388 2.7269373 -4.590843 29.671854 -9.941128 -6.021049 -17.159838 -2.2903633 7.8827076 -6.104856 14.191874 4.605455 4.241096 -17.714743 -3.0419292 3.9266202 -19.93036 -30.424267 -6.0755343 28.08977 -1.0102633 -3.4618747 -9.16272 3.5198503 14.641013 -15.413054 -15.452263 -14.478801 -5.8955445 24.638878 -13.467309 11.638299 -0.6285091 8.432231 23.927301 13.493665 -5.536595 -23.510395 -8.125396 28.270357 -27.054789 32.070763 17.706099 -7.943159 15.416274 16.243536 -5.749426 -27.887829 14.697743 35.9542 15.203027 1.7930965 -9.799947 21.060818 22.884588 -5.628668 -11.793205 -1.158774 17.862045 33.183506 -20.289179 -9.461116 13.7761755 -26.617887 -0.2706086 20.75406 -7.104537 -47.24236 5.804936 -3.5364466 -2.1207395 33.893497 2.0622616 3.3694618 -27.403553 -13.030183 3.841395 -20.752516 -11.699703 17.250237 -13.664969 41.585426 18.646904 -18.632528 -22.501 -11.288955 11.740898 25.043018 -10.352631 3.622382 -13.88021 15.2369 16.414608 -12.847983 7.7283564 6.0333834 -4.08375 -25.650782 -15.358091 16.385927 -10.745572 -14.395439 10.319481 10.11742 2.6152809 24.282187 6.101014 6.5349374 -0.6361408 -19.38866 0.45726243 17.166056 -3.8646243 -4.207346 -3.6659925 3.26555 -30.614796 12.799755 20.441687 1.3633302 1.883297 0.018026352 -9.194644 13.193408 6.0927615 2.9105499 17.215788 7.2068515 -7.503235 17.562569 8.462126 -3.6950052 5.315723 -5.7916365 -7.7327147 16.334162 -31.4203 -19.01772 -3.2735374 -25.422396 -12.223447 10.556689 -14.675226 -1.36064 -7.745286 10.625522 24.005123 7.6246204 -4.0014935 -6.328085 -0.42819583 3.7108881 1.0082924 -0.2753955 -5.8830957 2.1232939 -17.074339 -15.393869 5.528349 0.62775916 -13.028144 10.012043 -0.7278547 -8.114905 0.6495343 20.76071 22.595406 -2.764746 9.865805 -14.332331 5.7530246 18.217026 -17.28507 -0.505744 -15.176157 -2.9127257 -19.339485 -19.6677 7.8723946 -22.952135 -0.26042473 2.539424 7.504434 9.8101 10.789818 7.3081217 -12.55772 -0.015514374 28.32617 27.940048 -12.8113165 11.562648 14.969266 -0.57038784 -6.401346 -36.00353 -18.61515 -12.219095 21.707937 23.67217 -18.175257 -0.06297442 1.5642538 27.735662 -0.2388638 4.7387576 -7.1405635 26.096186 -10.600593 7.073718 -18.20018 14.553406 -5.223081 4.430871 13.443586	Vancomycin aglycone is a peptide antibiotic that is vancomycin lacking the disaccharide moiety. It has a role as a metabolite. It is a peptide antibiotic, a heterodetic cyclic peptide, a cyclic ether and a polyphenol. It is a conjugate acid of a vancomycin aglycone(1-). It is a tautomer of a vancomycin aglycone zwitterion.
670477	1.4058231 3.6799111 -1.253226 -4.3428845 1.0462221 -0.80174243 -4.0184703 2.419251 -3.1534102 0.85229075 4.187847 -2.8443222 1.9665601 2.3992147 0.98436236 -2.4791267 2.6403463 0.22282074 -6.1272016 2.7554514 -2.5474727 -3.99158 -0.65741 -3.596045 0.62658507 0.7137147 0.5659244 3.8870568 -1.5075438 -4.648045 -0.30810764 -1.9787428 1.4972954 3.6364138 0.3631783 4.2557144 1.253936 3.7341363 -0.013014972 1.6251636 -2.0085568 -0.1772207 2.2706819 -4.148927 -1.9625503 -0.4187484 3.2835312 -2.2299926 -0.7279915 2.996813 3.535767 0.09297719 2.8481398 3.0932357 0.5538367 -0.085988924 -0.18429674 -2.591115 -2.9990654 -0.772286 0.12559299 -0.21809372 1.7040128 2.0649276 -0.7184394 2.2961164 -0.0645003 0.75965744 -0.5497602 1.9903722 0.42534876 1.9966136 -2.7277021 -0.9383042 -1.516042 0.0123257935 -1.1449916 1.6560947 4.4335914 4.426225 -0.40228713 -1.6245992 0.34830758 1.5590972 -0.19878164 -0.8958886 1.052227 0.08270447 5.1097655 -1.0438821 -0.907889 0.19758806 -0.4063965 2.0845032 0.2771002 2.8646903 0.5464447 1.5186921 -2.6050365 0.6678091 -0.15729871 -2.7756312 -4.0172443 -1.3009478 0.68615687 -0.017576061 0.36228704 -3.832425 0.273148 2.8747087 -2.5982335 -2.622408 -3.0450988 -1.2481476 1.454767 -1.5086284 3.1129959 2.2170367 -1.2993779 3.4046202 1.7883875 -1.9427379 -2.1353283 -1.0041915 4.414014 -4.8332796 4.1274934 2.2818618 1.3366643 3.1036985 5.6665587 -0.33436358 -5.5687094 4.5018587 4.0057044 1.6375645 -0.5030028 -0.9856932 4.3852367 3.7935736 -0.69499475 -0.54528344 -1.9447424 0.9447653 4.3745723 -6.6236753 -1.622442 2.663011 -4.5098996 0.89661753 3.0022588 -1.7057909 -5.736062 0.6698688 -1.1572018 -1.3811092 3.4269035 1.1412947 1.1443242 -4.0005293 -2.987319 -0.8015598 -4.8133554 -3.1516373 2.7632005 -2.4534528 5.245292 4.0448937 -3.7661455 -0.41493642 -0.21824403 1.0505395 3.4160995 -0.27766764 1.1120416 -3.0749028 4.0323176 2.0799088 -3.7976131 -1.9339403 5.165805 0.9945988 -2.3129451 0.99318564 2.6838372 1.043098 -4.753289 3.1467547 -1.8732203 1.313478 3.840106 1.1249951 -1.0725441 -1.5947654 -2.35673 -2.2941763 0.57756007 -0.039014783 -0.24666584 -0.8528869 -0.49229085 -5.717226 0.9856552 1.7162867 -1.320986 -0.0013745427 0.72209847 0.02565515 2.6041584 2.6527882 -1.7987376 4.5607376 2.2770164 0.22627604 2.9078398 0.3805078 -4.0330844 0.6745746 -0.008168429 -0.7360599 1.2432629 -1.4674877 -4.7786455 0.3268229 -4.7257056 0.69486463 3.759985 -2.120965 0.36087057 -2.4172554 1.6342475 4.074158 -0.576516 -3.07328 -0.53996885 1.5654316 0.64746577 0.21791789 0.007098334 0.8528788 1.564489 -1.4075379 -1.3332847 0.43082643 -0.6287725 -2.452366 3.1708689 0.45662275 -3.0076215 1.9274192 1.154912 3.159401 2.1530206 -1.9401459 -2.5562894 -1.9020875 3.448747 -0.539456 0.97534543 -4.8373866 0.5032476 -1.3705636 -2.5905411 1.9506626 -2.0811343 -0.3432862 -0.33847725 0.4134908 1.1518955 0.8594747 0.9988147 -0.8805191 1.9985064 3.7325947 4.7578344 -4.161069 0.53767914 3.0038013 0.47513652 0.030887067 -4.605664 -3.4081337 -1.9550976 3.5274057 2.5133982 -0.71041626 2.7010636 -0.07139189 2.5760279 -0.9645823 2.8987422 0.6271614 4.0011964 -2.666267 0.73783094 -3.5234218 1.6564456 2.4592009 -0.009103097 2.7189856	N-(2-ethyl-6-methylphenyl)-2-chloroacetamide is an aromatic amide obtained by formal condensation of the carboxy group of chloroacetic acid with the amnio group of 2-ethyl-6-methylaniline. It is an aromatic amide and an organochlorine compound. It derives from a chloroacetic acid.
56928003	-0.8699258 6.3586493 -3.0961812 -3.5731895 2.3871348 -7.2202487 -8.330131 3.5544143 -7.800235 5.1376934 7.912092 -8.249055 4.0833015 5.220531 2.9556506 -4.3876343 3.4836779 2.3673425 -11.954368 5.2628875 -3.6554878 -1.4294615 -0.68680024 -10.815873 -0.75205946 1.4854035 0.9309701 9.133103 -2.9300487 -8.320421 0.2532882 -1.2093498 1.386087 5.7575965 4.6271915 3.920022 2.216103 7.0428886 1.5971273 0.30873555 -2.5047643 0.1841445 1.2952332 -5.04319 -4.1554375 -1.3092855 6.294374 -3.385073 -1.9977674 1.2253908 8.47415 1.5545914 2.601174 4.6278076 -2.8601756 -3.0649645 -2.1817431 -4.256826 -1.7401145 -1.7638003 -3.1801364 -0.33851472 -0.19006962 5.5011063 -1.0185722 4.083484 -0.5723051 -2.1928504 -0.6261637 0.106968164 1.308121 1.6573908 -3.978679 2.3495636 -4.9830656 -1.4336045 -4.497092 5.574181 8.27067 7.6281986 1.6316004 -3.5226421 -0.23298958 3.2576737 -1.4901375 -2.0517268 0.42395404 -0.65412307 7.687821 -2.7208128 -0.99185324 -5.492796 0.42232132 0.4256392 1.0881283 -0.9788853 1.6023828 -2.3600233 -5.155614 2.701345 0.41046673 -2.7229798 -4.208153 -1.1714969 -1.1815557 4.503074 1.3619609 -3.9299216 1.7843796 3.828734 -4.224811 -1.8229911 -7.1961737 -6.955025 5.031872 -2.4024103 3.8395946 6.4072824 -0.09243011 8.1425495 4.3957567 -2.861816 -3.2536063 -1.1597804 8.401353 -9.136812 6.291946 7.5383415 0.26082167 3.1194918 7.1670575 -2.4556015 -8.575071 1.043789 6.224043 2.3401716 -1.8978745 -6.517731 4.4452405 3.6385002 -2.8762958 2.9095364 3.10133 2.644022 9.168297 -9.610291 -4.3470154 3.9329846 -7.861645 1.296228 7.5808744 -6.9010415 -10.210578 4.024725 -1.807755 -0.77277154 1.4135413 1.6064236 4.467763 -5.565145 -2.7383714 -0.059557512 -3.0515833 -2.2534995 7.6689773 -1.878286 10.078447 7.990731 -2.5461853 -1.1499302 -0.05537033 1.8341657 6.533607 -0.27913657 2.6895673 -4.055067 8.808493 -1.4313157 -10.827867 -2.3493848 7.7660375 -1.3137634 -6.533723 -1.9908394 4.398718 1.4249312 -8.880198 1.5828658 -1.2653595 0.7677098 10.375683 0.6453135 -1.3278992 -1.3164992 -2.3408911 -1.1134645 5.432827 2.2827053 3.2561686 0.22696403 1.8726285 -7.7006445 1.6300038 1.0073467 2.0193908 -1.5955381 1.3030535 -2.4848387 6.845424 1.0871241 -2.3407962 9.899443 6.4190707 -1.7733375 8.179087 1.8621732 -4.0651593 2.9133537 2.4702282 -3.1187415 1.4550346 -5.425802 -9.440581 -0.9778517 -8.058462 2.994673 3.720256 -0.59197843 0.39128572 0.30565998 2.0213647 10.3052 -0.96920943 -3.0465617 -2.8397567 1.1788794 -2.8521528 -0.1746629 -1.2387342 -1.0742757 0.5586018 -4.9284716 -0.5009721 -0.46219915 -1.5831932 -1.3867157 2.7214994 -0.5324854 -7.0381517 4.951155 3.5757015 4.3494105 4.5139923 1.4903134 -3.6831827 -1.6515222 6.691015 -5.459922 -0.90302676 -7.938743 -0.18967436 -4.726365 -6.0720363 0.0047071427 -4.357145 0.8772302 2.8509836 -0.31172204 3.5881445 2.1763914 -0.12942562 -2.3409305 2.7004395 9.609938 8.871554 -1.9110596 1.0868721 7.844099 2.0748162 -2.618753 -10.803341 -6.9459276 -5.0363035 5.882799 3.3210557 -0.68470937 5.631774 -2.2709713 4.872221 2.8056479 3.446995 2.4926476 7.211486 -1.1397383 2.2091804 -7.0594707 3.560595 3.4242187 5.760501 5.6391892	5-{N-[4-(4-cyanostyryl)phenyl]-N-methylamino}pentanoic acid is a tertiary amino compound in which nitrogen is substituted by a methyl group, a 5-carboxypentyl group and a 4-[2-(4-cyanophenyl)vinyl]phenyl group. It is a monocarboxylic acid, a tertiary amino compound and a nitrile.
6540	4.214979 7.0344486 1.9981599 -5.161856 5.298057 1.0212188 -2.5910916 3.3524356 -3.8164217 3.649378 6.8837714 -6.5640798 -0.037719995 1.5128444 -0.8393352 -4.8108716 0.8556801 3.2487152 -10.789543 1.6435994 -6.4089704 -4.6065707 -1.2392347 -11.118011 -6.471486 3.7902083 -1.0750172 12.179527 -7.0255346 -5.4545307 0.14137734 -1.6806775 -2.085975 6.944655 8.968427 3.3869271 -1.6361715 16.433552 -4.8577795 0.6989135 -4.0707974 -5.0324388 -1.6434307 -5.2726207 -9.035805 -0.510796 2.5920155 -1.1524893 1.4375646 6.1203437 8.688371 -0.9735414 4.1115713 1.7512896 3.0302067 -6.4748588 0.69404906 -3.778162 -2.3064005 -5.7140255 -2.0659666 -8.4771385 3.97797 12.173582 5.7422132 1.3424511 0.7527773 -7.9602437 4.8974257 2.4718385 0.09291476 0.26672313 -4.9871325 5.882285 -2.803023 4.9918704 -4.3907723 8.89689 0.21448359 0.5408641 -6.0053387 -2.0984411 0.37208712 0.66142493 -1.5629447 -1.4761244 3.0581493 4.993921 17.811518 -3.941893 -1.1056033 4.46406 4.548597 -1.5905563 -2.7777197 -0.9351512 4.9721556 -5.175358 9.128758 6.7901196 6.575815 5.841595 -3.661445 -2.523448 -8.306498 3.5273912 5.436284 -4.382091 0.9823489 15.3045225 -9.616404 2.4778361 -10.846827 1.2858593 4.594796 1.0323896 -2.0467484 1.3071132 3.4853318 8.661821 10.918232 1.9005342 -10.471827 -1.1379952 3.8132057 -18.783056 14.626984 8.060784 0.67957354 9.97711 12.9628725 -8.79465 -6.788265 11.099024 8.317235 3.4867723 3.089709 3.3902194 14.037386 4.441714 -6.5519795 2.7286704 -2.7647846 2.80933 11.33344 -13.635377 -3.2289007 14.971386 -9.265772 4.016239 4.474206 4.195615 -4.0229883 0.6051889 -6.514674 6.3868246 7.278425 12.956845 14.019872 -3.0347295 -10.921758 -1.5720463 -10.556618 -5.0374284 10.537427 -1.9259614 7.7693033 7.028263 -9.154263 8.106217 10.272468 11.234004 1.9037762 -3.0570343 -2.9178987 -3.5379953 15.668419 5.831085 -7.1778855 -11.762339 -1.0993319 2.4873633 -4.5693955 -1.6852633 5.955426 4.642604 0.7083844 1.8708322 2.7481754 4.1003966 2.0839925 11.719585 -1.5305201 1.3207455 -0.20929715 -0.6662698 -0.38326192 4.014645 1.2212354 2.6928356 -9.872044 -1.6561288 3.0350454 7.3439713 3.6988413 -2.3429675 -2.8658452 0.15724556 -3.330019 5.7072697 -7.543492 -6.360409 1.596306 -9.379029 -1.9125526 3.7143257 -5.222607 2.9461625 7.1405654 0.7433461 -1.9763631 3.954802 -5.299237 3.4073048 -15.799907 -1.4608513 -4.207619 -1.463336 -1.2395538 1.1744971 1.0502136 3.7988408 -4.07687 -5.696028 0.16695586 2.2932637 11.766759 0.44108495 -5.5879626 1.1824555 5.4910316 1.0211354 5.1618032 -4.8174725 5.8955507 -0.09443963 4.479222 -2.3268027 -2.1853573 4.872207 2.6711986 -0.07765998 5.8782916 -1.3811269 0.1404551 -0.79019845 2.7724283 -10.307247 -3.7025366 -4.420134 3.082052 -3.4393232 -1.7522333 -7.0231967 13.9634905 -0.9743515 -0.59120154 -3.1294897 2.1159995 -4.120202 -2.7638783 -2.8613672 6.922072 -3.72084 8.064953 10.773823 -3.5306845 -11.192026 5.656665 0.45778108 -0.012028925 -5.227448 -7.034862 -4.089934 9.786043 0.47433627 3.8214161 -4.4641056 5.362371 2.3515265 3.0750244 3.6989434 7.245176 -2.6434448 10.250615 -7.0198584 -2.2636468 2.9453425 1.5858524 6.5443964	Tris(2-butoxyethyl) phosphate is a trialkyl phosphate in which the alkyl group specified is 2-butoxyethyl. It has a role as an environmental contaminant and a flame retardant.
10056458	1.9969862 18.511047 -2.040305 -10.473183 -10.469329 -22.517324 -13.764098 1.6608688 0.66026306 9.686545 14.759641 -8.633173 -0.9405568 13.751804 7.2129784 -3.2221494 16.251612 -2.3181129 -28.127966 11.701288 -4.336652 -19.071613 -6.9376116 -6.8116755 -9.600226 -5.5814877 0.73668337 21.49591 -1.7930483 -17.519102 0.5095612 -7.6669397 -0.96449864 11.615266 12.413823 6.172502 1.9460795 12.610156 -3.3640828 1.5400561 -11.71392 15.856996 12.234386 -12.43182 -7.6761456 -9.813527 7.1895623 -0.94049674 -4.785952 13.693188 21.796051 -7.013235 7.936873 3.5607152 5.735894 4.0198803 -8.549796 0.27515018 -10.611851 1.2706512 7.070475 -7.945949 -2.159373 20.906412 -9.876287 5.5440335 6.418728 4.682525 1.1252155 0.44165665 -6.692694 10.7020445 -17.330107 3.9067183 -1.4751637 -3.443524 -17.565313 17.82553 8.117927 20.339231 -5.198188 -7.5432334 1.8057772 10.715974 -3.5591187 -11.767752 8.748126 -7.386125 22.032553 -3.0433989 -0.31380945 -9.128343 -4.5626016 8.6551695 -3.8543823 6.245768 8.008885 4.1720204 -14.178291 -8.009017 2.7038348 -13.616675 -16.174995 -6.6205025 12.080285 4.388793 -3.7861395 -18.676535 -2.0188818 9.437876 -7.0627046 -4.81393 -6.668833 -5.2393007 20.99198 -10.366414 5.5343585 6.2346334 6.5152397 13.355441 1.4883525 0.13282563 -10.066711 -5.8819885 18.71819 -24.890413 18.968067 13.755366 -1.4783393 10.792666 11.149958 4.784888 -23.920313 14.215613 22.39383 8.8083515 -2.6076593 -8.093156 14.405557 17.711826 -7.005884 -1.7134587 -5.430385 4.9570117 24.809923 -21.50343 -7.7008867 9.229895 -14.342199 -0.38368428 11.343486 -6.5763884 -28.035913 7.564357 4.7543044 1.2984216 12.802327 5.454907 13.524311 -18.641823 -14.820813 1.5737166 -7.016485 -8.438994 -1.6246278 -3.481275 35.672462 14.450119 -22.655764 -8.687685 4.415554 11.870562 10.6848545 5.607199 -2.1097217 -9.75438 13.641014 15.172173 -13.324439 -4.7853928 5.0239434 0.77935946 -21.727352 0.36444998 3.231022 -0.21428867 -19.469414 9.220648 1.0732517 1.5550838 16.987034 4.1892314 2.594577 -6.57606 0.41450164 -4.3627295 19.92764 1.5425792 -0.45717648 4.24919 -3.1640797 -13.099988 5.7634273 18.957552 5.873201 2.4833944 13.137006 1.1069331 16.229311 14.49643 3.616837 4.8960123 -3.6740513 -8.591023 5.7745566 7.573781 -7.6923585 5.2105885 7.2066727 -0.3791007 5.2313056 -12.712422 -12.287788 1.0358701 -15.686461 -5.4549093 4.681362 4.205247 3.2985024 4.2107916 10.458468 18.016066 2.2228281 -3.7371268 -2.1661537 3.7130196 -0.75224864 -1.3103042 -9.010659 -10.759654 -2.8644238 -0.6378809 -10.142244 1.7372139 -2.768364 -10.817048 0.5398534 2.218175 -12.785637 -3.0565047 5.9943485 11.048314 -2.552166 -0.44290638 -4.757579 9.312591 5.6645126 -8.600198 4.3362947 -1.7796425 -8.736469 -5.414432 -8.970153 -0.8139956 -9.658296 -5.0747557 -3.5641408 4.08858 6.280963 -0.66458017 5.9316244 -8.734133 0.7377192 21.820135 20.665976 -4.9180098 1.2465688 7.729686 -1.4615791 -1.2278535 -22.408901 -13.249517 -9.025672 14.690664 6.9340267 -9.276252 1.065969 -3.365593 14.690899 2.6214275 12.004644 -2.3887048 26.840532 -3.026694 -2.633207 -25.169203 3.8374562 -3.184932 6.676399 16.127314	6-hydroxypaclitaxel is a taxane diterpenoid that consists of paclitaxel bearing an additional hydroxy substituent at the 6alpha-position. It has a role as an antineoplastic agent. It is a taxane diterpenoid and a tetracyclic diterpenoid. It derives from a paclitaxel.
16747	-0.70846534 0.44749862 -1.3008806 -0.9902496 -4.0668736 -3.1653638 -0.09058021 -0.6278411 1.6805619 2.354217 2.206727 -1.5354096 -0.6263853 1.3685923 1.0861608 -0.9722352 4.6348953 -1.4681841 -4.21601 -0.48657113 0.42658576 -4.157921 -1.1258876 -2.4459143 -2.0221176 -0.7098417 0.8023287 5.686431 0.017641671 -2.1831627 -0.32519788 0.7673446 1.0013016 2.7280579 3.9473112 1.2559394 -0.52864337 0.9368693 0.39454967 -0.3012685 -0.62087655 2.7617145 2.554149 -4.012157 -2.0046525 -0.20852119 -0.8811381 0.66141 0.70254976 1.9217768 3.1053421 -2.4415848 2.3388963 2.6270268 2.2906792 3.0867038 -1.0616039 0.45279118 -1.0438607 -2.5160806 2.5908144 -1.5073893 -0.13590026 5.1435323 -3.5040681 0.6098704 2.8367882 1.246048 2.0729148 -0.64940965 0.18856297 2.9195077 -6.1828737 -0.7119151 -0.65894413 -2.2756052 -2.8257737 2.3014762 1.9241118 0.5944761 -1.5742927 -1.1289111 -1.624737 2.963972 1.9110138 -2.0989096 -0.58371115 -0.8764372 2.1457386 -0.44090265 -0.18811232 -1.1104326 1.0035268 1.896021 -0.98532796 0.2748258 2.4573863 0.6493751 -0.9202145 -2.6267672 3.6375759 -3.926807 -2.312035 -0.3277835 0.5455275 2.4961767 -2.538664 -2.1037169 -0.6432941 3.4524136 -1.7080196 1.544854 -1.8648173 -2.3567212 0.29421055 -3.403571 -0.40148652 2.026409 2.1163893 3.8965647 1.4690304 0.7548751 1.7549498 -0.29477084 2.1249804 -5.4136114 5.6552467 2.0394645 -2.137547 3.2625132 0.919227 0.2815135 -5.005399 3.4485586 4.8955135 1.9099782 -0.058113728 1.9926171 7.3550034 4.005903 -2.1018183 -0.79487616 -0.66132 2.683785 3.4146671 -8.081333 -3.21717 2.5892231 -3.010735 -0.13916637 -2.425547 -1.6024863 -3.9774365 2.1992905 2.8623543 -0.4490946 2.6283083 3.1625762 4.7180104 -3.047307 -5.044541 1.1003942 -0.32774642 -2.5334585 -3.5090046 -0.32773387 6.0878778 3.9009259 -5.369581 -0.6718228 1.9668474 4.8308196 1.3176967 1.9740326 -1.6325021 -2.762259 2.6196678 3.9229755 -1.0004259 -0.20286447 -0.9644033 0.48052076 -4.738991 -0.6818441 1.2301723 0.33564612 -4.7018876 0.8736035 1.4011416 -0.25914714 3.3087132 2.6563094 2.415336 -1.5131692 2.4051752 -0.22189158 4.4931593 -0.37513256 0.8725383 2.0142455 -0.17334226 1.9072212 0.87273943 4.387825 -0.7892999 -0.033420604 2.7530527 -0.63333786 1.5965996 0.8993228 -1.4442091 0.92480326 -0.9508258 -3.5542226 2.9321141 0.90551114 -0.058739126 -0.8705805 2.18961 1.2220469 1.0891944 0.749143 -3.4818733 1.4744289 -2.2099025 -0.22562101 -1.0543948 2.035348 -0.1384279 2.5581524 1.1296067 3.204087 -1.1994336 -2.2974966 0.23810577 1.228221 0.7930836 -1.7651231 -4.397445 -3.5421894 -0.4201807 2.218965 -1.7921264 1.067266 -2.288636 -0.9254328 0.27232006 1.6902918 -2.8674226 -1.1541891 1.1702095 0.09610543 -1.709418 0.32796717 0.8173285 1.6968395 2.2621531 -1.5683732 0.8445083 -0.45287776 -2.7131872 -1.8704394 -1.9351971 -0.01711436 -1.691473 0.12609027 1.8234109 1.5048803 1.7944316 -2.6114564 -0.16271386 -1.2720693 1.5938764 4.4283237 1.6015211 1.1190503 -1.422226 1.9397357 -0.5771058 -0.04403787 -5.445627 2.3490126 -0.28126 -0.8026576 -0.6451546 -0.9005343 -2.884262 0.13416961 3.417625 2.5027344 4.8679523 -0.8569403 4.1976275 0.54805917 -1.5646646 -5.2952995 1.3290803 0.58468187 2.309493 1.68161	(+)-trans-chrysanthemic acid is a trans-chrysanthemic acid in which both stereocentres have R configuration. It derives from a (R,R)-chrysanthemal. It is a conjugate acid of a (R,R)-chrysanthemate. It is an enantiomer of a (-)-trans-chrysanthemic acid.
5280389	-2.726431 3.1866338 -2.0253282 -0.6015533 -0.16222629 -8.780481 -8.158828 1.8193719 1.6859376 2.6352117 5.030224 -6.972121 -1.7189574 12.945817 7.9667397 -2.1237676 6.9747095 0.021144956 -13.257366 5.7988977 -3.800572 -6.6443734 -1.6204989 -4.6101317 0.13000889 0.09242129 -1.5262142 9.142041 -1.1086079 -2.7867067 1.0001112 -2.0958161 5.538841 4.199588 3.4086866 2.1682234 1.3116069 3.353688 0.85104436 -3.2541828 -1.4578602 2.2903235 0.6101627 -6.584892 3.7919798 -5.588081 7.0174155 -5.428381 2.1139219 7.2157645 7.932207 -2.4288735 5.565625 3.6610136 -0.048120223 2.3217878 -6.368124 -5.169908 -4.1552315 -1.4711864 -0.39326727 -3.7574613 -4.0434303 3.966374 -0.39896905 -1.3719013 1.0736794 4.819371 0.41105977 2.7928107 1.4106086 -2.319603 -1.2519045 1.3903484 -1.133496 -4.354817 -6.7724934 12.656267 7.3631244 7.509669 -0.64229095 -4.120297 2.187676 0.5926702 1.2861152 -2.8068562 -0.32325232 -4.4657793 10.045803 -4.610778 -0.5614828 -4.3581367 0.14897007 -0.45316648 1.2552785 0.21058255 1.4807485 0.69982433 -2.8171296 -1.430883 -1.1130695 -7.8496275 -7.965714 -1.1553432 6.728155 3.8501556 2.233804 -5.8537097 2.215507 -1.4234635 -4.2611194 0.2102165 -2.461569 -0.12658356 9.60372 -5.2562604 0.24898703 -1.2373686 5.853438 7.215259 5.274373 0.98941296 -5.5780115 -3.049822 8.464689 -10.164547 8.275693 4.120751 -6.8316793 3.8782096 3.7543035 3.4517312 -8.208694 4.5797114 13.097147 6.1799383 -1.0751365 -3.0525968 1.6461115 10.590129 -2.1018379 -3.0706315 -1.6814833 6.2005687 10.762513 -4.573007 -0.29143608 1.6874534 -7.065735 -0.5601811 7.9055595 -3.432146 -14.087266 3.3857746 -4.3176336 1.7263211 7.145584 1.1700968 0.9266087 -8.483944 -5.449055 1.0537593 -1.2820085 -4.818195 9.760006 -3.1679924 12.534578 6.0715528 -5.470289 -4.7884507 0.7708845 3.987367 6.714891 -1.8267499 1.2529455 -0.77158284 3.256133 1.5423075 -3.2743037 3.8855321 3.177698 -0.41022813 -8.67245 -4.1317844 3.4506946 -2.408796 -6.676955 3.4219422 2.1979494 1.5005583 3.608525 -1.9513726 -1.0697055 2.2627814 -6.1627154 -1.8040884 3.7674918 -2.6820111 -0.90967566 0.37436283 1.7899091 -8.641086 0.9825746 5.9467144 0.24233378 -0.6245986 -0.20812553 -3.209204 4.5959764 2.9341667 -3.3905587 5.138691 0.2113487 -2.5580542 2.266333 2.6463406 -0.5831906 4.750521 -2.6738737 -5.3216243 2.3345535 -9.644237 -4.919766 -1.3629258 -5.393569 -3.9820585 5.944055 -3.3806465 3.5197785 -4.113747 5.958669 8.81737 4.435111 -1.4482237 -3.3702602 -1.0151299 -0.4282367 1.4308203 -2.8719058 -4.2078166 -0.026118554 -8.193629 -7.8450165 0.313882 2.3007133 -2.296658 4.1790514 -1.2287146 -5.452801 -1.7592156 2.1000407 6.1883826 4.1616936 1.0563604 -2.0998712 0.69634926 4.500893 -8.076376 0.8719597 -6.433551 -2.6399903 -4.704422 -4.2990584 4.027094 -7.787066 -0.60120416 -2.2854478 -0.27521384 1.2311707 6.7030435 4.9067364 -5.1288123 -0.10295485 9.582393 11.350263 -1.6630659 5.433101 4.982906 1.864013 -1.2550364 -11.096269 -5.6135654 -5.778997 8.417962 5.5375752 -5.5922637 0.6308757 -0.7476831 8.173817 2.274149 -0.18607792 0.8591127 10.641691 -1.9683275 2.6299608 -6.2721314 3.8889666 -3.4025297 1.9956586 5.7769465	Sterigmatocystin is an organic heteropentacyclic compound whose skeleton comprises a xanthene ring system ortho-fused to a dihydrofuranofuran moiety. The parent of the class of sterigmatocystins. It has a role as a metabolite.
135398639	1.0623602 9.408025 1.5470612 -0.8141558 2.7646375 -13.353435 -3.5909598 6.8915505 7.1079645 3.1647844 4.9242635 -8.625788 -3.529768 9.824999 3.247137 -2.836185 1.6289259 -0.8831703 -16.633183 6.2568245 -8.609848 -7.5551667 -10.586525 -3.790983 -7.578631 1.1736634 -1.9936248 4.852968 -0.8583043 -6.522737 0.68828326 0.046223357 3.1109338 3.2292352 10.51252 0.9841538 1.4503937 5.90675 1.729784 -1.8796123 -6.133642 0.8884586 -2.0293033 -2.0955453 -5.5282636 1.0105469 3.5957615 1.227512 -0.46117482 4.0122037 9.195201 -2.9264362 5.9702196 4.64129 7.6676884 -3.5527222 -1.2673014 -2.6564112 -6.1444016 -3.3657637 0.9848166 -3.4035778 2.8512228 2.5351725 -3.576793 0.6943264 1.4410056 2.528829 1.1473337 -1.2680159 0.25079572 2.2991922 -6.4837837 0.52410805 -1.4304509 0.23830594 -8.827878 5.842621 2.2595918 3.5570521 -1.8571793 -5.485869 0.9027163 3.3493762 -1.0355264 0.22312869 8.916906 3.198935 4.974722 -4.898549 -2.609686 -1.5792681 1.5610853 -1.2814575 -3.688138 0.138847 5.736097 0.561005 -0.5955339 -1.6945864 1.4458058 1.2782874 -8.48216 -0.1315348 4.1096 -2.2986286 3.8137712 -1.2606182 2.2670867 7.2447863 -5.3757577 -1.6406548 -0.6318355 -1.8413118 10.238202 -2.5099957 0.20741156 -0.42330366 9.902203 5.3513565 9.280474 -1.4305476 -14.545724 -1.0616819 6.5151443 -9.361725 13.7868395 5.7053776 -0.9344373 7.507472 3.5922844 1.6198444 -8.85194 8.205327 15.534101 3.460619 6.73738 -2.8064697 10.3610525 10.577553 0.8391308 -2.2463274 3.0391798 6.795388 13.004913 -4.9598927 -2.566143 11.944845 -9.7125635 0.9753562 8.287573 2.0877693 -14.259844 -1.5578237 -1.1388818 1.8940858 10.930583 6.482344 8.503091 -4.839906 -4.823972 1.533643 -10.902586 -3.2698977 3.4470809 -8.705551 16.037552 3.8136864 -5.6983986 -1.7900563 2.7811592 1.5992243 8.076085 -5.6401796 1.8639485 -2.0751185 5.379288 2.0943506 5.1845083 2.2344513 -1.8890713 0.78164667 -2.0901008 -3.7182822 5.5286164 -4.6574974 -0.35087472 -2.0158043 -0.10531303 -3.596184 9.310772 2.9078515 0.3470694 0.16705257 -4.7545114 2.6597323 -0.5988583 -3.7571547 -3.028999 -1.2056234 -0.44572574 -5.612819 5.419359 7.8971567 2.5102582 3.7673128 1.6079887 -3.5801716 5.789065 7.307263 2.9175358 2.3197892 -1.5687294 4.604143 -0.48386735 5.61224 1.5895817 4.197998 2.4779372 -2.5770836 -1.678143 -10.666782 -3.8376448 1.466713 -5.013877 -7.7261815 -1.7325597 -4.39412 2.9944434 -4.118854 -2.5781338 4.7750425 1.0579891 0.4322819 -1.128196 -0.49667752 7.384664 -0.8706807 -0.58806586 -2.5046666 1.1105939 -5.7273927 -5.0207076 -1.9736549 6.2931123 -0.24136803 1.7684454 -1.9377364 -0.92655444 -2.1034257 5.254444 4.128343 1.8011891 0.48407865 -0.043150693 6.025765 -0.5478335 -11.597514 -3.4161932 -1.805061 -3.1457083 -2.2715487 -0.56736565 2.348265 -0.27024618 -2.3671465 1.7125863 1.5297673 1.6104243 -0.04795656 1.7560948 3.8574824 4.409439 -0.6962337 11.28684 3.2684803 4.131267 -5.6749806 0.2120555 1.8722126 2.67377 -5.898558 -3.4743993 0.10288833 4.8051066 -7.499579 -1.6901566 -5.1060324 3.7077444 -2.1357095 4.058188 -0.10127766 7.8476467 -3.657724 1.9442701 -4.7465415 -3.0160022 1.0105842 1.5613626 3.4012156	IMP(2-) is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of IMP; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an IMP.
72715798	-13.562614 18.176119 -17.95392 2.3382196 3.3305612 -28.129786 -14.255979 1.9703797 -3.4469085 -0.9702915 11.406589 -27.211075 -2.0255585 25.371492 13.410321 7.6236596 11.540334 7.5327 -38.63159 14.211562 -17.736956 -23.183336 2.1155179 -20.32282 2.7560885 12.492016 -5.857929 25.11289 -5.7261395 -9.616548 -5.0535364 -12.108113 26.533169 25.400757 3.6353545 15.05388 -4.4642806 -0.025240526 -3.718343 -6.2667675 -8.333568 4.4467716 -2.4822252 -21.050537 0.7010858 -13.879922 22.922373 -6.649038 5.1981754 21.361876 12.741603 -4.683242 19.220654 13.808774 2.1727982 10.000684 -25.563854 -9.0314455 -13.957656 -5.9299216 -6.2604575 1.6961458 -5.3996487 9.796887 -6.483538 -6.9987817 13.48033 22.462505 -8.2594795 8.049247 11.244434 11.829809 -3.1093118 -9.348754 0.11575267 -21.445955 -26.160713 34.82168 36.817924 25.099615 13.439329 -21.661459 3.1745532 7.4353857 1.5995473 -4.6383557 1.3385528 -9.106817 34.99949 -13.714739 -3.4845595 -24.4486 -3.682272 5.234711 -5.760366 16.027767 3.2120109 4.5371027 -20.622993 -4.6329665 3.4038625 -28.000525 -35.147186 -6.0601864 34.089836 2.0459094 -2.2193418 -11.72307 6.573882 11.793176 -15.732181 -15.886741 -11.756277 -7.9797583 30.995077 -16.050055 11.325853 -6.1458693 9.755675 27.163797 15.34805 -8.290942 -27.766378 -10.888067 35.165215 -28.429987 32.00171 16.829174 -11.16655 15.855636 11.997894 -7.459226 -30.881662 10.438118 44.37662 22.623726 3.8347802 -12.71463 14.877314 27.66324 -5.048645 -11.504707 -0.7103011 19.821985 36.519836 -18.415422 -10.878186 12.406567 -28.629944 1.1519774 27.614239 -9.149776 -55.548172 3.0582528 -6.891677 1.6322532 38.647858 -1.7032031 -4.94487 -31.713861 -8.213685 3.8273168 -22.231167 -10.231122 21.501879 -15.156938 45.623756 19.504473 -17.019201 -27.816824 -12.684894 8.737656 29.88214 -16.547235 7.051488 -12.540309 12.34688 10.0790615 -9.202762 19.799463 5.5671263 -3.8005958 -32.205112 -23.225996 19.232178 -12.953049 -17.711145 11.154387 9.306925 -1.0345162 24.96542 2.5730636 6.20227 2.587216 -26.420208 -0.25002104 18.723215 -9.758261 -8.490322 -6.3638077 9.302939 -38.0999 15.689005 17.768406 4.8327765 3.5137227 -5.7156386 -14.545676 13.68611 4.657256 -0.5292552 26.051285 9.284641 -7.929056 22.412657 6.6433725 0.6487517 7.367453 -10.732354 -10.919642 21.086006 -41.876976 -20.475977 -7.4013467 -25.165102 -15.703384 15.742623 -24.226347 4.5824494 -16.064573 15.378369 31.166182 18.514082 -2.593163 -12.121149 -2.0409718 -0.94417393 4.1260486 0.97318435 -6.995803 2.335808 -29.425182 -21.87767 10.26539 -2.3977942 -14.121649 14.354647 0.18821982 -7.9988456 0.6168951 19.348553 29.149782 1.5282582 9.2390375 -17.33519 4.1493397 20.025696 -20.185165 -0.31912583 -21.38525 -4.822069 -20.63317 -23.198252 11.598182 -33.899956 -3.153179 0.31289452 5.4706874 7.0943904 17.065737 11.138015 -15.099762 -1.4548905 36.518997 32.741154 -16.713575 15.931121 19.774498 -1.2209505 -7.244734 -42.29966 -25.833168 -16.06733 26.752813 24.460258 -23.072336 1.4388096 0.6343948 32.389465 1.7237797 -1.9113407 -6.37163 28.168463 -11.181579 12.828247 -16.011984 18.757318 -7.8992114 3.397293 12.393544	A41030A is a cyclic peptide antibiotic that is A47934 lacking the O-sulfo group; it is produced by a strain of Streptomyces toyocaensis. It has a role as a fungal metabolite. It is a cyclic ether, a heterodetic cyclic peptide, an organochlorine compound, a peptide antibiotic and a polyphenol. It is a conjugate acid of an A41030A(1-).
25913	2.2416577 2.0878155 1.0959357 -4.634418 0.57720166 -0.65215766 -2.5721097 4.2379847 -4.744342 3.805483 3.7755914 -4.815791 1.8774325 -0.8872914 -1.2607542 -2.253687 0.7165617 2.9405172 -4.841533 -0.8344893 -3.6193628 -1.1943003 -0.22560479 -8.596001 -1.889748 3.8197587 0.12791914 5.7570076 -4.007645 -2.9498286 0.75575674 -2.924915 -1.2649704 3.725019 4.936987 3.2135346 -3.4586978 9.62905 -1.956813 4.32854 -1.04906 -7.248055 0.27319765 -0.6636199 -5.2420464 -0.7004895 -1.9302857 1.3369732 -0.50572157 4.1392307 4.3324213 1.8105246 4.3095303 4.1143427 2.1475835 -4.121037 0.7360047 -0.0006787479 0.86047137 -1.6406554 -1.1963571 -6.6137896 -0.33482742 9.879495 5.3195925 0.45132488 -1.1650472 -2.0788212 3.1105542 -1.9109956 0.17452885 -2.268714 -2.4718525 4.111291 -0.9230996 0.70419383 -0.821431 4.6049957 1.6401441 1.0115374 -4.519735 -0.29106438 0.8385874 5.3558664 1.218724 0.058821656 1.5002141 1.0806193 7.8966875 -4.0173163 1.2650166 5.907432 4.060117 -0.73637366 0.7013161 -1.4770805 0.68622106 -0.83667505 4.155763 5.2763324 3.7432845 3.0623353 -3.3349943 0.23021924 -6.608959 4.3893633 1.8428231 0.7569634 2.8970518 5.4782662 -2.663823 3.6669571 -5.8938675 -1.3467207 -0.9376167 -0.89833593 -1.9181125 1.7556697 4.6069193 6.3495474 7.2869835 2.8125663 -3.587337 -0.60665476 2.388061 -9.313765 2.9119632 5.224499 0.6937886 3.1204264 6.775712 -6.3598986 -3.155233 2.513913 3.8893695 -2.2569091 3.227157 1.8633633 8.348375 -0.19596429 -5.100459 0.943335 0.4414777 2.8545516 6.620411 -9.214938 -3.662218 7.186756 -6.432704 1.5008323 0.6106715 -0.11012156 -4.782335 3.0629542 -2.3346992 1.679077 2.1176915 7.693532 9.925685 -0.3245418 -5.6361756 2.2302063 -3.584036 -4.8646784 4.6426525 1.9125159 2.2731388 6.40404 -2.1592922 5.0418897 2.4115644 5.218201 -2.0943983 -0.29615536 -1.4940666 -0.35459602 8.905851 2.233463 -7.3402853 -7.273578 1.0823437 1.3857718 -1.5972245 0.81854516 6.1156774 2.3826911 -2.9060235 -0.37493852 3.4859676 5.4501657 1.867769 8.212374 -2.6501884 -0.37469578 -0.30815867 1.7939371 1.2377079 4.2099733 4.649671 1.8154409 -4.4610248 -0.81444615 2.7860196 1.9170729 -0.17485964 -5.892385 0.38558078 -1.0126522 -0.341756 0.34201083 -3.5082347 0.5085331 3.5568044 -6.7322397 0.725422 -1.8891306 -3.883659 -2.4162266 5.6369567 -2.5520139 -2.3242278 5.325668 -3.0176992 3.8154001 -12.761368 2.420277 -3.5032544 -0.65882146 -4.399473 4.4252195 -0.38526705 0.14749211 -1.6329111 -3.6320553 0.99275064 0.41767007 7.3412743 -0.0083979815 -2.6647916 0.08285632 -0.66490924 -2.1287189 3.783091 -2.1844661 1.375579 3.0347342 2.012187 -2.185588 -2.813958 5.469885 3.2037551 -0.47230157 -0.49182388 0.8832936 2.1662917 -2.4241827 4.254112 -5.5222864 -4.808657 -3.3295138 1.0185149 -2.739689 -1.7568973 -4.425783 2.4528506 0.29501358 1.2684408 -4.6354427 5.2229767 -0.76622784 -4.425939 -3.4277604 0.58763087 1.727137 -0.9437321 5.829144 -1.870724 -0.35406804 5.6921573 -4.0268316 -5.3719378 -1.2634776 -3.4051244 -1.3589363 5.0602846 2.11333 0.47455257 -1.6303897 4.2585707 4.516538 4.9807878 2.146214 4.405273 1.1718694 2.533551 -3.7249143 4.079651 -0.056534335 1.5447615 3.9651089	1-pentadecene is an unbranched fifteen-carbon alkene with one double bond between C-1 and C-2. It has a role as a mammalian metabolite.
134814703	0.83574337 3.4932182 -2.860938 0.07219336 -6.8977346 -7.0199385 -4.6907353 0.30443853 1.8013266 7.189722 4.1971917 -5.4877505 -0.51190394 9.177383 1.3218448 -1.2699655 7.629486 -0.43266037 -11.616794 5.692396 -5.503759 -7.225003 -6.428773 -2.6761162 -6.203803 0.0016784519 0.99770206 11.568788 -1.7466251 -7.030721 -0.8532334 -2.3738344 0.0008376539 6.8209696 11.379063 0.47548136 -0.61196876 2.401114 -2.1161652 -0.01916805 -2.1389332 2.4555733 6.0857544 -2.5119967 -2.7939196 -2.99039 2.7361782 -0.74547315 1.4096975 3.6248739 7.617296 -4.0072145 5.803398 0.5325464 0.765838 2.7181315 -2.866988 0.0145948045 -3.0978944 -2.1294594 3.1625807 -2.3188457 -3.312004 7.9810767 -3.1754289 -0.91754836 3.9492295 6.4263945 2.7238245 -3.3258688 -1.1476285 4.92424 -7.164753 -1.8599654 1.2978215 -5.5767684 -5.7771263 8.998088 3.5602906 5.533062 -3.032649 -2.54967 0.29002702 7.562764 2.1453605 -5.1084223 3.4194179 -3.616352 10.048134 -6.7979555 1.6422001 -0.93103397 1.7148223 0.58209884 -4.419659 4.5490685 -0.61555386 0.7355472 -2.2732506 -2.0237563 2.3746498 -7.372561 -9.061029 0.3423462 6.3252153 3.5446932 -1.0359055 -4.5602794 -5.1010633 7.2575536 -4.4468365 -0.87336206 -0.97496843 -4.646212 7.992303 -4.0049434 -0.3278384 1.2574421 6.2704186 5.493824 2.3580627 -0.93087894 -3.281461 -0.3636267 6.4949965 -11.26943 11.995532 4.69681 -3.6163278 7.470024 5.791308 -0.15072435 -9.839177 5.102514 10.529196 1.7908704 5.9016366 3.5404143 5.952738 8.383666 -1.9372182 -0.07164502 -1.0161301 4.4896674 7.929184 -3.7657187 -5.784224 8.422176 -5.4178033 -0.39569566 0.7492242 -2.64239 -11.70102 2.1561275 0.9020102 -2.776122 6.624946 4.9678397 4.9877863 -4.879796 -7.641846 3.1421049 -7.218114 -2.3502183 -2.3214908 -5.841091 12.587578 7.136197 -7.52998 -2.830548 -1.2447033 6.742641 3.8984785 0.6787039 -1.908602 -3.688048 2.2307205 7.0594897 3.8295984e-05 2.8583286 0.6744485 2.3960917 -6.444611 -2.9088304 3.0374095 -4.892156 -5.4118958 2.2589033 2.0704675 2.463924 6.2755957 5.8798804 2.6986978 -1.7126429 1.1518216 3.2150722 5.8179855 -1.0611598 2.0548596 5.798665 3.923655 -3.0072455 3.3325136 6.3925285 2.9186153 3.3409448 3.2828872 -5.7287517 2.1184607 2.6395504 1.2009825 1.5636535 0.8182031 -2.4897323 3.5976248 2.4496298 0.811568 -1.7523752 -2.6876657 -0.5658172 3.9241567 -7.7712708 -2.58645 0.8833157 -5.492545 -4.2876663 -3.1182914 -3.081152 -1.0858104 1.7471894 2.3583808 3.0661807 4.487791 -0.7983108 -0.54243696 -0.56577116 2.922675 -0.9054478 -3.1973789 -5.898777 -3.664661 -5.536651 -4.8977056 0.84904635 -2.5310943 -1.7537243 0.41403797 2.413574 -5.3504505 -4.533141 6.1561317 3.969778 -0.8659967 2.886627 0.7107316 3.9816082 5.848433 -6.15819 -0.7206398 -1.2019118 -3.8390777 -1.3087685 -7.141502 -2.5787642 -6.9721947 -1.9728376 2.9087682 -1.3856027 5.286607 1.901033 0.48320097 -4.407757 -1.8402611 5.4950514 6.396399 -1.5117137 1.1636004 1.0859216 -2.7955866 -5.8062387 -10.385767 -1.313262 -3.7486506 3.5415585 2.3580549 -4.7563553 -6.911918 0.17524138 7.358757 5.5194263 1.1951783 -2.1005344 11.251159 -2.5545962 -0.7355009 -8.258149 2.511943 -0.4692649 1.1510425 4.658345	Equisetin(1-) is an organic anion resulting from the deprotonation of the enol moiety of equisetin. Major species at pH 7.3. It has a role as a quorum sensing inhibitor. It is a conjugate base of an equisetin.
10972	-0.965362 0.8627286 -0.73805004 -2.0912068 -0.5016396 -2.8680906 0.247719 1.263459 -0.4273411 1.1492084 0.939234 -1.5316515 0.36534834 -1.7261627 0.06050405 -1.7968796 0.7232057 -0.95269895 -2.8286006 1.7943529 -1.3658494 -3.006331 -1.4097841 -2.9932365 -0.60041946 0.42758265 2.3199737 1.5251057 -0.90101105 -3.0275674 -0.32254365 -1.0140142 0.8101791 2.5442271 0.79798347 2.67553 0.25353247 2.7783148 1.0279624 2.857627 -1.3337593 1.2566916 -0.14022955 -0.4333529 -2.5414798 0.31965032 0.11502819 0.7403653 -0.52720493 2.4846444 1.8936667 0.4811285 1.1755416 2.437436 2.0673916 -0.38976353 1.1683782 0.6736811 -0.049270563 -1.3809743 0.8599942 -1.0401452 2.033213 1.3546762 -2.1439385 1.242968 1.7030189 0.2691522 0.5677105 0.46373492 1.3890728 1.4815837 -2.925962 0.42541665 -1.0426433 -0.91561425 -2.4689314 -0.16850688 0.6836049 0.8991466 -2.4337373 -2.5500813 -1.4003205 1.9835032 1.8119235 -1.9179769 -0.79919577 0.97696364 1.4572328 -0.19296099 -0.77370775 0.68421394 0.45410344 2.6176744 0.056029603 0.061012596 1.277975 -1.1491212 -0.5543896 -0.65488243 1.3708999 -0.18253952 -2.0754442 -1.4010494 -0.5495849 -0.46341646 -2.1196976 -0.55314416 -0.101339415 1.9837312 -1.6980395 -0.2732595 -2.0611525 -0.39155865 0.8559269 -1.5635688 0.73692405 2.134537 -0.17379041 2.3985713 0.7638933 0.17426832 -0.6353419 -0.7006693 0.6914621 -2.061968 2.987595 2.4091907 -1.1433344 1.7307947 1.7783304 1.189636 -2.7303445 2.2626374 2.390461 -0.26047426 -0.3596019 0.18763894 6.1643147 1.5744967 -0.6087071 -1.1496546 0.047157317 2.4626348 2.9757392 -4.4282928 -1.1082047 2.191641 -2.0482728 0.18774064 0.49967188 -0.46746618 -2.3385537 1.2397037 0.41304696 -0.22647232 3.3057566 1.8903002 3.274962 -1.0388566 -4.475671 0.09188159 -1.3381326 -1.6215607 0.70606303 -2.0920763 3.3580077 1.8749841 -3.0509145 0.57651395 0.25493604 1.4786801 1.9216065 0.9819483 -0.056105644 -0.6725959 4.11522 3.8985624 -2.1912823 -2.2847764 1.4780214 -0.90782374 -2.184094 1.6252594 1.5646437 1.171889 -1.6730862 0.19399476 0.62274027 1.1348689 2.4609053 1.6251343 0.9744561 -0.83539903 -0.5757382 0.5254574 2.2188656 1.2154297 1.0689151 -0.5064795 -2.3261192 -0.35687333 0.3587374 2.4419935 -1.3879036 -0.635073 1.6097584 0.9898026 1.0021541 1.4922701 0.36280727 0.588793 0.14364642 -1.3512374 1.9584469 0.6383259 -2.4124572 -1.1411277 1.5146719 0.49940485 -0.035459705 2.81254 -2.2629523 2.0417879 -1.8261386 0.6103922 -0.4506319 2.6188657 -2.0163615 1.1307092 -0.47729307 0.46322757 -2.7132618 -1.4538486 0.7528584 1.0484864 0.91906166 -0.097388566 -1.6198972 -0.38477385 1.344332 0.99225104 -0.56033164 -0.07662213 0.48682767 -1.7970273 0.2318876 -0.21212874 -1.6902565 0.17720994 3.0943754 0.6956426 -0.48795784 0.80280006 -1.0796032 -0.42130718 2.255556 -1.1060017 0.23920795 -0.90549946 0.4564156 -2.9811974 -0.5743338 -0.38218346 -0.80961955 0.5383531 0.99887884 1.0312985 1.9381851 -1.7570529 -0.9847766 0.49366924 2.2361465 2.484375 1.6521041 -0.18620007 -1.4230152 -0.26090533 -0.49494028 0.27590832 -2.5377614 1.1895972 1.4666306 -0.17372015 1.8312037 -1.1687738 0.2822006 0.5085586 2.1359224 -0.7452842 4.1424427 -1.8441406 2.6502666 -0.81993014 -0.7155527 -3.7406528 0.070252925 0.04028543 2.844918 1.6939951	N-acetylglycine is an N-acylglycine where the acyl group is specified as acetyl. It has a role as a human metabolite. It is a N-acetyl-amino acid and a N-acylglycine. It is a conjugate acid of a N-acetylglycinate.
50994306	4.8408237 4.7109313 -3.0450077 -3.7825737 -7.3846087 -4.79097 -6.946126 -1.7827756 1.1699493 10.495132 11.771348 -11.12188 -0.9867068 16.37485 4.881618 -1.2137185 11.907048 -4.3365903 -12.3067875 4.404891 -6.177823 -13.080202 -8.898935 -1.1658505 -11.044113 2.6955566 0.8340374 21.297888 -1.4675399 -9.738866 2.1980631 0.8227515 -4.198042 7.347679 13.542998 1.5127156 -2.3492813 4.422929 -7.5656123 -0.19584979 -2.8703976 3.5909934 13.989586 -5.732456 -5.393138 -4.7402153 1.9044544 -1.3100858 -0.17593321 5.544302 8.268676 -6.580113 6.1303997 2.16072 2.3877187 8.773793 1.5409913 6.5981884 -1.5949565 -3.6766467 8.227263 -9.11304 -2.7467937 15.883932 -6.031884 -3.7061129 5.8215404 5.1255264 3.0477495 -4.3547974 -5.816775 2.5875597 -11.301158 -2.222657 5.154884 -4.069472 -2.2410603 12.604567 5.422703 6.3634334 -4.4871297 -0.5594374 -1.5657432 10.288538 4.5364733 -6.9321547 2.6666954 -7.653605 15.248932 -4.697464 3.1118808 -2.2109048 -1.7368035 1.9821427 -1.3709607 8.4261465 -0.15738598 5.3058367 -6.5411677 -3.3649955 1.077322 -12.175918 -7.2223034 0.50126237 4.4614296 6.6700296 -8.150266 -10.30402 -3.7714944 10.194177 -10.481642 2.8203022 -2.7991946 -2.43951 5.795551 -4.862338 -0.4661401 -1.1001087 6.907179 11.661815 5.8394113 4.5529003 -0.9518266 -0.0075968504 10.127495 -15.773011 12.530866 5.1000986 -4.6391582 9.95585 5.864703 0.64165604 -11.706085 2.1230528 9.729457 3.4372551 2.3011181 5.6336884 13.323118 9.912662 -9.143452 -0.60608196 -1.0063846 6.868568 2.8712363 -12.4621935 -7.6345587 3.7071912 -6.3854785 -1.464031 -7.742385 -5.0449104 -12.583062 6.381767 7.105003 -3.7986856 3.8421104 6.8908563 10.21356 -6.2879853 -6.0330234 4.324864 -5.7175794 -8.090844 -11.450912 0.3419791 8.310262 4.7848334 -7.669636 -3.6818383 1.4461538 10.565899 -1.4173845 3.1559718 -4.4887476 -5.6300855 0.901175 11.046576 -4.6226473 -2.1707385 -2.697274 6.059131 -9.087527 -1.6314662 8.022378 1.2697251 -9.342009 4.4002094 4.117698 4.0709333 7.964841 8.235042 6.069947 -9.327603 5.9920063 0.8630901 9.879083 -1.1887137 2.9661264 4.4927235 4.0288215 1.9512978 6.8735166 10.815112 3.4698987 5.1091895 7.3760257 -3.499958 4.880587 4.5093966 0.2532357 -1.4764756 -7.011613 -8.93834 2.9289637 2.2413316 1.4775845 -2.044102 0.8040681 2.5745473 6.6271567 -5.313027 -6.1266155 0.07423945 -2.5906193 -8.620708 -3.599816 3.637026 -0.2346044 8.908685 0.09123859 2.1685352 3.5259957 -7.0696383 5.4338703 2.5053809 4.5284014 -2.1580582 -3.4927175 -13.520654 -6.289624 2.621394 -4.1747446 0.5050049 -7.256886 0.16379379 -1.7721913 6.0402193 -5.544246 -5.7063055 2.4490201 2.911822 -2.3284428 1.5889603 -1.2080287 8.284639 6.1312957 -3.0645447 2.463232 1.1260161 -8.081879 0.39337385 -8.481319 1.2410109 -4.365984 -2.2250204 4.1671414 0.383077 5.9813075 -3.4930093 0.5807938 -4.877666 -4.305288 12.608337 7.087636 -2.6213741 -0.97117823 4.7722325 -0.67919666 -8.132215 -16.489452 0.03521034 -2.5861993 2.374285 2.8599427 -5.8748074 -12.158925 1.701432 12.234809 5.5100756 7.7793045 1.0875561 15.628603 1.6043079 -7.0433774 -15.623063 0.5745281 -2.4001293 1.3798697 7.844178	Cornusalterin G is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by an oxo group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tirucallane triterpenoid and an ether.
135526609	0.65464145 8.4617195 -1.8172913 -0.5056087 0.8028092 -7.394616 -5.702147 4.1386395 3.670485 4.5744624 3.7235487 -8.555992 -2.4817498 11.523711 1.0861307 -0.13925602 4.339042 -1.2002416 -14.10187 4.8899965 -5.9595985 -4.876729 -8.256698 -3.5583196 -5.2891207 0.3221989 -1.1682428 6.693174 0.96685207 -3.8400052 1.8852725 -0.23999126 1.7672622 4.144625 8.766204 0.5409578 -0.635235 4.294212 1.093738 -3.1408706 -1.9103382 -0.2651534 -0.037198454 -1.5682545 -3.7375984 -2.3136642 1.9921062 0.98744226 1.9213688 3.6052513 5.8367267 -3.068078 4.1717334 4.148592 2.671651 -1.1961477 -0.24883103 -1.2496784 -3.9389658 -3.0644336 0.29239255 -1.1002779 1.351865 4.3401923 -3.337755 -1.2639503 0.93595886 4.9040055 -0.09127015 0.5400264 0.29230446 1.0932759 -6.081829 -1.9374924 -0.13537031 -1.1772009 -5.2588773 8.068557 5.5866146 3.978567 -2.4828506 -5.0911922 2.1097202 5.9630394 -0.5556771 -0.9364533 5.727183 1.007872 6.2595816 -6.0564213 -1.6017449 -1.4116414 0.60682034 -0.12455739 -3.6043413 1.0352557 1.2575718 -0.112042084 -1.4569113 -1.0750201 0.9165058 -2.275004 -7.9876657 0.5993746 5.9722733 0.009761736 2.135108 0.4260085 0.28114703 5.4624686 -4.9054246 -1.2983432 -0.38263723 -2.8644016 9.2332 -4.304891 0.7050553 0.41469237 7.504908 5.1149907 5.246688 -1.0033519 -11.272648 -2.1174612 5.899666 -4.9076624 10.749238 1.992879 -2.209447 6.1326017 2.9556112 0.5797902 -9.14131 5.3416343 12.713622 1.6784517 4.4042687 0.26857 8.263363 9.098908 -0.07272592 -3.3921924 2.6403143 6.610497 9.017573 -1.2849499 -4.0436373 9.685995 -9.350518 0.56703836 5.532439 1.3557441 -13.845895 0.35909325 -1.1622071 -0.12441577 10.342114 5.2070127 5.1303577 -6.062657 -3.2408628 -0.37806574 -9.424432 -3.6040862 0.38717657 -6.3143897 13.22298 4.6117373 -2.5351386 -2.0847237 -0.8661164 -1.8829565 6.926888 -4.936832 3.1074793 -2.3000958 3.4374692 1.7663195 3.211015 4.334998 -0.5128941 0.21568733 -0.04053265 -3.2331326 7.373164 -4.9110293 -2.8180315 -0.9571999 2.6759355 -2.8946326 9.770696 1.6568868 -0.6763331 -1.8828996 -4.9586034 3.472182 0.19982561 -2.9679172 0.3733803 0.74540764 3.6645164 -5.436051 4.7079635 5.455128 2.3648233 2.0316854 2.0682595 -5.6910653 5.293686 3.7732353 3.0699062 6.05893 0.8941608 4.5676546 2.6403615 5.5887733 2.432015 1.989433 -1.9356778 -2.8583746 0.69632566 -12.400094 -3.122451 1.3947214 -6.65806 -5.8800907 -0.89800215 -5.208227 2.077592 -3.5683784 -0.36908188 3.1414795 1.0487028 0.1591115 -1.1938962 1.4204322 5.8013325 0.28486326 1.1360116 -2.7049282 1.0100871 -7.3072286 -4.853878 -0.30367118 1.6667463 -1.5528072 1.9684525 -1.1723082 -0.90663886 -1.5854284 6.0196857 3.8735678 0.94484764 2.1960583 1.3238118 4.1540914 2.17839 -10.100793 -1.8392979 -2.0442855 -3.6085894 -2.9843185 -3.680474 2.4524171 -4.206595 -1.1327085 1.7159549 0.47597867 1.7800369 1.2184881 -0.042096518 3.268999 0.7967011 1.389048 7.994952 -0.6386127 4.2194777 -1.764732 -0.543004 -1.8383509 -3.028199 -4.75408 -1.3625151 0.81130475 2.1951032 -7.0845385 -3.4562285 -2.3568382 3.1649783 -2.3621883 0.49413508 -2.8173828 9.93222 -1.8454802 -0.31538054 -6.8147006 0.5123853 -0.47444993 -0.16867754 2.7074769	Entecavir hydrate is the monohydrate form of entecavir. A synthetic analogue of 2'-deoxyguanosine, entecavir is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. It is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. Enteclavir is used for the treatment of chronic hepatitis B. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral drug. It contains an entecavir (anhydrous).
17198	-3.154164 0.8935456 -0.6985204 -1.3426831 -1.5060581 -4.921406 -3.35096 -1.0496736 0.021157935 1.299715 5.948479 -5.3255973 0.57349926 6.9923854 4.443794 -0.10679206 3.210836 -0.30441618 -7.555402 3.9307623 -0.2163961 -2.7425563 1.5498481 -3.4441035 -0.51412237 -0.7945052 -0.6453767 6.7971444 -1.0108248 -1.8326317 1.4559083 -1.6579597 2.60147 3.387536 0.37449297 3.1549816 -0.052149042 1.7513672 1.3870003 -0.7880934 0.007737279 3.0993624 -1.9578016 -5.2966113 2.5363908 -4.0194125 3.763632 -3.8131921 1.6988198 3.782866 4.167573 -2.3626742 2.4257617 2.9242191 1.0342797 1.3776009 -2.9135907 -2.1948664 -2.5102901 -1.7486192 -1.7854142 -1.707392 -1.9251033 3.2029939 -0.73461604 -2.1834364 1.6856469 0.15718275 0.52934325 2.9103787 1.9317232 -0.31333238 -1.6394083 1.4833152 -1.7113127 -1.9331992 -5.566849 5.2217174 4.5480633 4.734724 -1.0503411 -3.3467066 -1.3015609 0.37510562 1.6681027 -1.4570343 -2.2518613 -3.0071933 6.2516127 -0.9674358 -2.3430283 -2.0459177 1.1087079 1.0054057 2.2791631 1.6668401 2.516656 0.20376955 -1.0087931 -1.4257858 0.42274642 -4.957072 -4.1285877 -2.1894832 0.8987279 1.8487408 -0.48790437 -5.268464 1.3861923 1.0645434 -1.769043 -1.3078021 -3.608222 -0.5543096 4.140539 -1.4150965 1.3852314 0.81131727 0.5973405 2.6895738 2.5147274 -0.13283299 -0.71366477 -0.3273964 3.9800978 -5.172327 4.6327963 2.7296233 -3.2870023 2.12805 1.8819149 1.2678622 -6.3612404 1.7765384 5.2898064 2.928177 -0.86521703 -0.3456899 3.8203218 5.150783 -3.5019622 -1.5796503 -2.787176 1.5703156 4.9234667 -6.066464 -1.3053267 0.06863022 -3.0261135 1.8636256 3.2789485 -1.1002047 -8.6471615 2.4132013 -0.2681814 2.5315297 3.9689455 0.16697033 2.216214 -4.3278394 -4.521231 0.1943237 -0.7966039 -1.7902677 5.3454494 -3.0084593 5.3393393 4.5918245 -3.4733963 -1.8557932 1.6930368 1.729491 2.844613 -0.08797694 1.4007136 -1.20465 3.0637052 3.9187574 -3.0737875 -0.3563956 2.4464486 -0.3170061 -4.317503 -1.7407223 2.6415296 -1.916128 -4.618667 2.7574294 0.25793782 1.6137909 1.2395608 -1.0830007 1.8762257 -0.4179057 -2.3766289 -0.078795314 2.6142917 -2.3348427 0.61336935 -0.53389186 1.0365473 -2.3928256 1.7164248 2.7478209 -0.21637723 -0.17531452 -0.39565647 0.12370254 2.5579426 2.4844236 -1.806743 2.8834975 0.075530976 -1.6337523 2.735475 0.49328312 -0.69228315 3.11858 0.80855286 -0.6174136 2.8621461 -2.5604858 -3.731745 0.7396173 -3.4266734 -0.470254 3.9237528 -0.41111857 -0.08385551 -1.9177495 2.274072 5.5700226 -1.1072406 -2.6267302 -0.52797306 1.6409903 -1.9215508 -0.2529324 -0.7164243 -1.4926156 0.19810086 -0.8891697 -1.0482776 -0.42254966 -0.09821738 -1.173259 2.2348335 0.18000802 -1.3408924 0.76737154 -0.20035948 2.6052818 3.4469564 0.1422464 -2.3384974 -0.74294174 -0.19477427 -2.1964536 1.2528523 -2.327171 -1.2125741 -3.95587 -2.7718244 2.1555886 -3.2023997 1.0045221 -1.6310751 1.6283975 0.0041691214 1.7064688 1.1730529 -3.0063667 1.3450563 5.3979983 4.8128066 -2.5281692 2.0495317 3.287108 1.9446757 -0.108986676 -6.579101 -2.109751 -4.381169 3.1864483 3.9759552 -2.8814282 3.3487434 0.18651275 3.1963441 -0.7280712 1.6134067 1.1007184 4.6681046 -2.3428252 1.0785564 -3.2145548 -0.2256832 -1.1339154 1.9619108 4.1903176	Acetosyringone is a member of the class of acetophenones that is 1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has a role as a non-steroidal anti-inflammatory drug, an anti-asthmatic drug, a non-narcotic analgesic, a peripheral nervous system drug and a plant metabolite. It is a member of acetophenones, a dimethoxybenzene and a member of phenols.
249	-0.6384403 -0.2129914 -1.1366316 0.3542402 1.4281301 -0.6973611 0.112878256 0.26526302 -2.3661835 1.6982696 3.0223598 -2.0625412 1.101376 3.9713318 0.84607494 -1.3359774 -0.5008248 -0.46617055 -5.1785555 0.7604604 -0.26243898 -2.7581303 -0.9297719 0.09467867 -2.515569 1.7408109 -0.6261264 3.2879984 0.15643668 -3.2333164 -0.803844 -1.6566186 -0.3836088 0.85852027 2.4333422 3.1980784 -0.34692183 3.3258746 1.3242483 1.4428368 -0.465679 -1.3744776 -1.3641992 0.04676908 -2.8112757 2.0406907 2.829373 -1.7443911 0.4878385 -0.7365244 1.6073304 -1.2483853 2.6889513 -1.5007371 2.1293726 -0.6655226 -0.30019593 -0.43443108 -0.71781254 -1.3720337 0.19006899 -1.2591257 1.6572924 1.6915753 -1.2340735 1.9804956 0.46976 0.29213503 1.0482635 -3.5643897 -0.17359382 1.1608859 -1.1652771 1.1483041 1.0547708 1.1785555 -2.7210433 0.5421022 0.47215843 2.6983852 -0.7257993 0.24260166 0.11235837 1.9445925 -0.12751275 -0.7856618 0.9516864 -0.5739859 1.5348294 0.22501594 -1.8520346 0.75180334 2.258726 -0.7688304 -1.0611819 1.2982063 1.2171865 0.43276396 0.58545566 0.23465008 0.5387308 -0.32881713 0.6877006 0.010340735 -2.8460689 0.3827332 -0.5021576 -1.8616151 2.0027907 1.9786477 -2.9600675 -0.8544409 -3.6498935 -1.2627273 1.2467396 3.2202609 0.44982547 1.9624126 0.24336463 1.2636487 1.9759007 -0.16621307 -0.120013885 0.37311697 -0.17383856 -6.608309 3.1673002 3.664676 -0.6404431 1.6363513 1.6944165 -1.6340965 -1.6109409 -0.25417492 0.04381292 1.4718013 1.28293 -0.69588053 3.6671042 0.90920615 -1.237331 1.6083908 0.8835172 1.1294843 3.014143 -1.7806114 0.12935093 2.0811014 -1.9305066 -0.6416613 1.2940158 -0.92685837 -5.211845 0.56740963 -0.93910384 1.2718571 -0.51618934 0.89639634 3.2869895 -0.7285623 -0.7785724 4.2592344 -0.546717 -1.6060557 2.30801 -1.053283 -0.49547333 3.7352152 0.27207816 1.3827479 2.0960963 3.7008343 0.37959185 2.251588 0.5630595 0.38874215 4.6235704 -0.015240319 -1.8424299 -2.0065486 1.1671215 0.41993243 -1.6918046 -3.6094303 1.8899305 0.1283683 -4.0940714 1.3496287 -0.8244657 0.39980942 3.8024383 3.370765 0.534631 -1.5525535 0.9697183 0.07887444 -0.03776729 1.8578016 1.3484093 0.7372956 -0.5762663 -0.6699208 0.28713807 -1.3389751 1.5919651 1.1047889 0.29108256 -0.54222256 1.6207032 0.1740824 -0.8923926 1.1386825 0.4401946 -1.2741674 -0.3939523 -0.15994895 0.47421193 1.7124598 1.5758123 -0.7841333 -0.10076996 1.7536572 -0.8912595 -0.42389137 -1.3167939 -0.6236235 -1.443976 -0.515475 0.39711386 0.38246864 2.356842 1.0547572 -0.3972968 -1.4005467 1.7595638 -0.0030908883 0.42538077 -0.9608439 -1.54879 -0.5564471 -1.7905023 0.2992322 1.047773 -0.32996047 -0.19037805 0.1414113 -1.0544423 1.228761 -0.5732894 0.79437506 -0.5020281 2.5704074 1.4340438 1.26788 0.47580525 -0.76354176 1.1968747 0.0168463 -0.710219 -1.3320415 1.2393532 -1.1543709 -1.692874 -2.2960198 1.422142 1.1735694 2.0772 -1.9869103 2.1012201 0.78987265 -2.118374 -0.11129211 1.1190398 1.7401122 0.88323027 0.09659529 0.71611726 1.0490134 0.7368263 -2.7634888 -1.6265371 -0.66864747 -1.3410071 1.6024783 1.108782 0.25308967 1.4812924 0.090078115 0.63886195 0.9386652 2.03344 1.1797395 1.2595665 -1.1257663 0.9256638 -1.6079025 -1.7693317 2.8447092 1.1407111 0.66650003	Betaine aldehyde is a quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine. It has a role as an Escherichia coli metabolite, a plant metabolite, an Aspergillus metabolite, a mouse metabolite and a human metabolite.
91666324	-0.19653234 3.1854365 1.8061094 -0.6292217 -1.2685753 -9.885391 1.2720301 -0.21385065 5.1617064 1.7803476 -0.6949644 -2.2645028 -3.9770925 2.0184035 0.79509735 -1.0669706 1.3899338 -3.1671968 -8.459468 4.203574 -3.2397394 -6.470139 -4.434998 -2.8775687 -3.4770157 1.767635 1.318874 1.8643504 0.7795613 -1.9598585 -0.2919275 -0.8493422 1.909628 4.238928 7.139382 0.4788074 -1.4918025 3.114046 1.572366 1.8134742 -5.23359 1.3078899 -0.4686502 0.63371223 -1.0904411 0.8439954 -0.07643613 1.9026518 -1.7543589 7.6469555 3.6536374 -1.0597425 4.04349 0.60486233 6.4362435 0.96785957 -1.4861951 3.160655 -1.5457891 -0.0172484 2.2898803 -2.7559268 0.053057835 1.5156236 -2.9713924 0.59808886 1.9342952 2.557343 -0.88132656 -3.6553311 1.4024462 2.6560004 -4.0235667 0.38956338 -0.55183935 -3.67268 -7.0135636 3.7625124 -0.15389672 1.0168097 -3.2570505 -4.9831114 -2.3873138 1.0603405 1.8789284 -1.0408299 2.971677 2.045704 1.6612073 -0.62527055 -0.4848585 -0.73475206 -1.4073344 1.9396727 -1.2258633 -1.4100022 3.8223882 1.3001989 -0.36160398 -2.1668687 3.67845 -1.6268537 -5.6433816 -0.30223945 4.102376 1.2854927 -0.907494 0.4647781 0.528802 0.7063589 -3.3095555 2.148327 2.2401888 -0.9760566 6.0925684 -4.2597713 -0.80552584 1.8638057 4.7113304 3.153488 4.3566394 -0.17934006 -4.5021257 -3.0273738 1.8210748 -7.01883 6.2862372 3.7897604 -5.3835454 2.9461792 -0.013611816 1.7695698 -4.584595 5.3812413 9.099196 2.244803 3.123293 -1.2397239 6.87947 5.0398097 -2.3009593 -0.3459837 2.0367024 2.1201308 8.695463 -2.741786 -3.0859363 5.5533595 -4.017374 0.6049533 3.638301 1.2726998 -3.6762757 0.09737402 0.59164196 2.1109285 7.801967 2.17344 6.5321054 -2.386707 -7.8061895 1.3783411 -2.5884185 -0.8434722 1.7402585 -2.5371096 11.744928 2.9289777 -4.650155 -0.2708251 2.9835546 4.2940536 3.2086027 -0.1875542 -0.6663717 0.7620742 4.280651 4.94388 -0.32896638 0.22280726 -3.3220732 0.77699125 -5.33047 -0.3660759 -0.15816204 -2.5161433 1.0725075 -3.3545702 0.9356419 -0.26755413 4.019015 2.7738936 1.4975641 3.1208582 -0.95263517 3.001969 1.7873286 1.0414863 0.22061974 -0.27132684 -0.2703452 -0.360822 2.3524528 5.9424033 1.435909 0.15625675 0.31257057 1.0074121 1.0417583 3.8283014 0.6861408 -0.41005665 -3.205798 -0.6260282 -0.830019 2.7662783 -1.5205222 -0.5193938 1.7866213 -2.2616937 -0.5836191 -1.8358687 -1.1277683 4.158874 -1.6407498 -4.758308 -2.7313533 0.5161609 1.3093033 0.51812226 0.4182148 1.9641049 0.79412556 1.5039146 -0.85260606 0.3161289 4.448468 -0.5685287 -3.9635658 -1.8918366 -1.6213032 -1.4945385 -2.4541252 0.16803086 3.4955337 0.2964662 1.1443657 -1.3537862 -1.2745031 -1.7069969 2.2956638 1.5657464 -3.6193352 3.2760587 3.0437555 4.3427057 0.9154887 -6.4078274 -1.9726793 1.9099102 -2.8343763 -1.9802048 1.3104658 0.66054946 -0.5082678 -0.76925886 2.7244654 1.5088211 4.082147 0.0048796088 0.015475318 1.0402211 1.6594841 1.8378711 5.903767 5.6234226 0.73725504 -2.7626953 1.339956 2.3921423 0.117203526 -1.6478928 0.5797273 -1.0339392 3.8763618 -3.664215 -2.4598386 -2.1676989 4.6757617 1.8831972 2.9441957 -2.4750278 6.9539886 -0.89933807 0.4822039 -6.556113 -0.79420877 -2.3208818 4.1729107 1.4057761	Alginate is the ionic polymer obtained by global deprotonation of the carboxy groups of alginic acid; major species at pH 7.3. It is a carbohydrate acid anion and an ionic polymer. It is a conjugate base of an alginic acid.
72385	2.466129 8.100618 1.8888645 -12.498554 8.100646 2.9360466 -5.948571 5.761926 -7.70916 4.5363216 7.4223785 -9.770732 -3.8764467 3.4958441 -1.0355694 -7.4997015 -1.2093874 7.462439 -15.886379 2.0513668 -11.152661 -4.9922056 -3.5853128 -22.204403 -7.74534 8.49272 -0.3237783 23.14836 -12.407035 -5.1133146 -0.024089562 -1.7934823 -0.8435933 9.756548 11.060764 5.8144903 -2.4841282 28.226833 -10.658921 0.36177936 -8.34114 -9.285799 -0.3692729 -6.5008526 -13.852613 -2.9591603 5.4176345 -2.591219 0.21669805 13.718591 12.3104315 -1.2875638 7.013378 -0.60733837 1.5458424 -9.707256 -0.6781965 -6.0435896 -1.8531408 -7.449298 -5.19927 -10.411446 2.3158562 15.577643 9.869067 1.4368969 0.6988823 -13.519501 6.071486 4.6221128 1.556135 2.1606688 -3.0880253 11.039063 -6.856526 5.9930663 -6.4518843 16.431156 2.135506 2.8401139 -9.718249 -5.4307504 1.3770441 -3.4765887 -1.4848773 -2.6233642 2.7937925 8.5623665 32.55021 -5.1727123 -3.015647 2.8859677 5.707047 -2.8860128 -2.512428 -5.0180798 3.2591124 -8.3828745 8.263281 12.847455 7.7599783 6.346379 -6.614953 -8.528117 -9.874117 6.885552 8.308032 -7.6197796 3.2410884 24.083086 -17.057938 4.1000166 -19.220085 3.136427 9.526092 -2.496802 -0.7345801 1.3626014 1.477132 19.48384 16.523207 2.2396727 -17.68605 -1.7389776 7.610045 -33.589924 23.295975 14.632693 -0.57351077 12.660729 23.308346 -16.85811 -8.540037 16.96099 12.891949 8.201321 -0.15455742 2.8653574 21.295753 5.2271566 -14.2526865 6.136111 -0.32786414 5.4734316 19.849367 -24.793056 -6.6508884 22.29375 -17.43898 6.514996 12.190452 4.870786 -3.2916913 0.5081933 -12.433107 11.6185 12.526107 18.770363 22.37566 -5.3469195 -16.381226 -3.67855 -14.869198 -9.435815 19.203249 -2.255874 12.369194 11.203495 -11.651339 13.545523 15.731974 12.164547 3.9212668 -8.97729 -2.1366274 -8.189537 24.254877 6.684878 -18.477837 -19.548454 2.2054183 1.618155 -10.108225 -4.1247926 7.964062 8.933025 -1.12975 5.534938 3.574885 7.0649724 7.0324736 15.43547 -4.6865215 2.8241339 -3.6712806 -2.6583605 -3.5425508 8.790928 4.734359 4.5521135 -17.092752 -4.8082833 3.6925259 10.212265 6.7786818 -7.253722 -6.8625555 0.13740456 -5.460071 6.8571806 -13.311891 -7.654827 3.058798 -16.89567 -0.9855656 4.5091887 -10.510977 6.443191 8.368465 0.3175161 2.17277 4.7685328 -11.818537 3.6389406 -28.343815 -1.2754703 -1.2485926 -1.0874591 -2.010004 1.6433797 0.78071517 7.54135 -5.6671014 -9.335869 -1.9313376 3.6447413 18.034288 3.1485157 -7.1165423 3.1388018 11.260357 -1.3299565 4.9583297 -8.087069 8.956176 -0.30270636 9.1770525 -3.3901994 -5.4574738 10.4064 4.7801685 2.050366 12.533904 -2.1872647 -3.8246746 -3.3576171 6.8628864 -19.916422 -4.2783027 -8.742628 3.363008 -8.029528 -1.3394178 -8.3807335 18.59103 -2.5771832 -2.3202822 -3.5362751 1.1612582 -5.5732026 -6.335519 -4.1814456 9.475215 -0.7752003 18.32838 17.254303 -5.4916306 -15.9627695 6.928781 0.563641 -4.5300474 -11.508033 -11.085328 -7.332343 18.136332 0.6427036 6.0547585 -5.3533497 11.737066 6.3568153 0.6020936 7.354278 14.512128 -1.6924925 18.16014 -12.606774 1.2704788 3.3218336 3.5536282 10.981884	Tergitol NP-9 is a tergitol polymer consisting of nonylbenzene with a nine-membered poly(ethylene glycol) moiety attached at position 4. It has a role as a nonionic surfactant and a contraceptive drug.
135885212	3.6910975 5.9732175 -2.5501142 -5.9165235 -0.38880867 -11.642626 -12.600737 11.814297 -7.631063 11.69832 21.06136 -18.22627 1.5271609 15.362728 10.619841 -13.663208 8.29332 3.114633 -20.91192 5.3245287 -13.42512 -8.463669 -1.3051615 -13.914348 -2.4720833 -0.13270746 1.8442788 16.652868 -15.191693 -12.71915 -4.9393234 -3.4229145 0.51572037 13.6469965 4.151328 12.0827675 1.4809787 10.991262 -2.0993247 1.3838029 -3.0932868 -4.1865973 6.325074 -7.165285 -7.0841007 2.7420135 15.836758 -8.092842 -3.5973163 7.382701 12.66933 2.8834875 12.408855 11.673197 -3.4492626 4.6668897 -7.8061204 -5.1777163 -5.376919 -5.3705063 6.958346 -7.6060815 -3.1245005 6.294793 -2.5627904 0.4119732 5.7771792 2.0825057 0.9883515 1.453434 7.458713 -7.4671445 -6.0349503 2.8130972 -3.9445076 -6.923098 -9.124609 16.26907 19.117075 13.951995 4.56227 -5.595872 -1.1258254 9.928149 1.0132151 -1.9117519 -3.946166 2.322938 18.558737 -5.721113 0.76213557 -3.5517461 -0.5904361 -0.13521117 1.0369977 6.083242 9.25899 -0.7075798 -5.9990044 9.144044 -7.267393 -4.411259 -10.738717 3.5280457 -3.0212333 6.5651574 -1.8071756 -6.2719646 7.357219 8.867353 -19.106955 1.1072202 -10.156657 -10.634248 5.154347 1.0636795 -1.2897319 2.128407 1.0941567 23.338045 14.026812 -2.5571218 -5.914604 -6.953596 12.923387 -16.95635 15.323086 9.469723 0.9951352 13.171325 11.441841 -8.964034 -10.727819 3.6491973 11.383523 3.5400546 4.7688093 -3.8692873 12.592436 12.53295 -12.660197 -1.0951586 2.7977152 5.081847 22.084726 -15.42359 -11.476512 11.8135805 -10.019393 -1.0689771 11.484347 -14.005634 -15.754551 0.96531737 -2.9375648 -1.8782375 2.8601243 6.054845 10.382891 -5.204952 -3.976944 3.717384 -12.742427 -3.7064123 12.243148 -2.7031236 15.081425 11.587214 -9.69397 -2.7616675 9.732478 10.268384 6.7919054 -0.5835789 2.1416655 -1.0218599 17.98338 9.995868 -10.99382 -0.28999496 9.826179 5.2047205 -13.051031 -4.4000664 6.3169 5.063453 -13.386954 10.415481 0.34006187 3.5620635 14.042345 9.542229 1.8745953 0.34965914 -3.3608654 -3.6452968 7.3603306 -0.657789 1.7636572 0.52898824 -1.5741229 -17.427586 6.219102 8.743957 -2.6414914 3.0338147 0.31513828 -7.351446 10.377665 6.038007 -6.903247 13.208334 4.3082433 0.20620465 10.572945 -1.733046 -1.7020632 -0.70136297 -2.5493424 -3.2949986 1.0979162 -8.585208 -16.319073 -2.5577202 -13.744898 -3.866565 9.127816 -3.6533294 8.036004 -2.4870567 6.0251393 19.127579 4.7490945 -5.834318 -0.70658517 -0.205645 4.481509 1.5859181 -2.2786913 -8.07908 2.0606925 -10.093634 -7.135656 0.14287874 -2.874766 2.3619442 15.601613 -0.63120544 -11.423292 5.3806186 6.352983 15.170893 11.614174 -1.2002728 -10.63582 -4.9237742 8.582601 -5.033161 -3.57101 -16.773916 7.0057487 -8.588572 -7.559942 4.844745 -7.913536 -0.9385271 2.6722276 2.1594892 7.3707952 7.915324 3.1882503 -8.0257225 3.682991 21.153984 17.009806 -2.2960672 1.9639564 9.722248 6.559355 -6.1126595 -19.907875 -6.1147184 -10.196867 10.385832 17.9835 -4.5687447 5.655387 -3.1432908 17.645983 8.386592 15.009914 2.992156 17.584654 -5.5668383 5.5760107 -10.693694 1.4390112 5.98481 9.212633 7.0161576	DY-681(1-) is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.
442342	-1.7733703 2.6476276 -0.9479586 -4.301885 2.2653463 -7.5698543 -4.2628016 4.2097983 -3.4971318 1.891505 4.6205106 -6.7396994 2.5454242 6.4061546 4.692521 -1.4063401 3.240417 1.9115322 -8.129536 3.039184 -3.8451762 -4.8566504 0.5939738 -8.119466 2.8726184 -0.05779825 0.5466426 6.807513 -3.5210288 -2.7132182 -1.7494802 -2.9085498 2.8830667 2.814645 -0.8421247 3.7166152 2.0032804 2.5949166 -0.14426503 0.819624 -2.7711174 0.7679498 2.4425428 -4.825275 -2.4126532 -1.6447316 6.437557 -1.7438492 -0.65325385 5.8757834 5.4084096 1.7908113 1.9505157 3.4549017 -2.6578927 0.07945135 -5.0422087 -5.014945 -2.1843615 -0.090171546 -3.2182841 -2.0173166 -0.9334602 0.88941526 -0.5264433 0.118302524 -0.0344751 0.31900677 -1.1635766 3.8221965 2.286084 1.7133605 -0.6781718 1.999993 -2.4517095 -3.722012 -5.010846 5.963553 6.0098324 5.725216 1.4792 -4.0042896 0.10345784 -0.5629752 -0.191758 -1.49404 0.707652 -1.4018908 7.0398674 -2.2845192 -0.37334937 -4.6926765 -0.08895495 0.9480334 1.0710238 0.5591811 1.212649 0.0664351 -7.1375556 -0.09663133 -0.4973769 -3.604395 -6.4196973 -3.0730212 4.2894626 1.3302348 -0.7818376 -4.185932 2.212984 -0.15254831 -3.166785 -3.458892 -4.0920544 -0.7522768 5.7141423 -3.5680435 4.5415816 -0.5905444 0.8502603 6.1405716 2.1177273 -0.27016798 -5.2437983 -2.1285083 6.754907 -5.6852975 3.2153869 6.644552 -0.35233355 1.0282971 4.415137 0.6369365 -6.4973693 -0.37023252 6.5653524 3.7525985 -2.5342777 -3.271693 4.5555296 4.3283243 -2.5283594 -0.6412982 -0.8116998 3.8767629 9.252682 -7.627231 -1.1828926 1.0742681 -6.2755446 2.4683988 8.136158 -3.841955 -11.071693 1.5519339 -3.1752226 1.9238564 4.883525 1.2044564 0.7545126 -6.666131 -2.9075968 -0.28689516 -1.1709219 -3.4853969 6.128037 -2.8130927 9.573701 3.5394268 -2.98065 -3.8293397 -0.43334016 0.91766155 6.053796 -0.5142284 2.2009969 -2.4350483 4.855075 0.07971991 -5.9823403 0.40122497 7.500553 -2.039363 -7.7828975 -1.8824147 4.7280226 -0.25145227 -5.7477784 1.9247801 -1.7153939 2.8374436 6.513363 -0.16941984 -0.22161695 -1.3707176 -6.6422305 -0.72923887 3.660336 0.32337126 -0.8138601 -1.7726331 -0.9450385 -8.820127 1.9765372 2.5974033 -0.660529 -1.4767617 0.25272444 -1.1559867 5.935072 2.853034 -1.1185619 5.591495 1.4449141 -0.79597473 3.8623307 0.31707156 -3.7613957 1.7181534 0.713661 -4.1048064 1.7218083 -5.7038417 -6.661366 -1.2914345 -8.056995 0.79775035 4.7096004 -0.8612434 -1.0308661 -3.4060235 3.0600414 7.7412896 0.0920655 -2.5316844 -2.7413554 1.160671 -0.8797966 0.77058166 1.1125668 -1.5945014 0.40080658 -3.1040423 -2.687726 0.2667624 0.9885156 -3.316943 2.1616614 -0.052629784 -2.9888854 2.9395168 2.6412878 5.962817 0.92179435 0.29838043 -4.1142306 -0.9906097 3.1093726 -4.918834 -0.091658264 -5.7488666 0.06005718 -4.685111 -4.689156 2.606713 -5.624302 -0.8120764 -0.19418582 0.9636985 1.6415796 3.495772 1.7581663 -1.2972586 0.5889457 8.659646 7.720249 -2.5907278 2.5300353 4.105659 0.569268 -0.1964029 -6.3315077 -6.186191 -3.7905695 4.3531857 4.670605 -3.264019 4.2698517 -0.7297853 5.8486576 0.38456494 2.7676136 1.2278513 5.046801 -1.3174031 1.2297143 -4.163897 3.7716193 -2.4447143 2.090861 3.944474	Davidigenin is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', and 4' respectively. It has a role as an anti-allergic agent, an anti-asthmatic agent, an antioxidant and a metabolite. It is a polyphenol and a member of dihydrochalcones. It derives from a dihydrochalcone.
21158437	6.853719 7.8691382 2.2300892 -5.1076427 -0.9180071 -6.5351353 -6.020021 3.6601353 -7.644668 7.17854 10.199628 -5.9697104 3.686829 2.2834427 1.2487532 -6.5341234 5.187247 4.3617744 -13.292767 3.319474 -2.7402067 -5.6904635 -3.2875283 -8.496796 -6.262074 5.128759 4.746478 10.681443 -3.7681055 -7.74143 -0.8777594 -4.4601645 -2.9355798 5.4499145 13.823473 4.9628577 -0.68216026 7.1960034 1.0226555 3.7489898 0.22858414 -5.3257685 0.8838878 0.14450373 -6.7041445 3.8923142 -1.2772945 1.475818 -1.677434 2.120655 7.2325134 4.5515914 5.556407 5.3281345 1.3842429 -4.093846 -1.7870941 -0.21678275 1.3718348 -3.8817425 1.7641537 -6.6284204 -1.8818524 9.186901 3.0546596 0.17102537 2.7010736 -0.09420605 5.6148844 -9.536901 5.407266 -1.1605692 -6.3594503 0.7360945 -1.5742779 0.75957346 -5.2053795 7.59558 1.704829 3.099949 -4.2427998 -0.34222716 0.8219591 9.611625 1.9591691 -1.0660533 -1.9632921 -0.7321012 8.492686 -5.591932 3.2035787 4.805405 6.4811006 -1.8335747 -2.8476725 0.06981096 -0.31438544 -0.024120107 0.9881596 2.4732168 4.6373734 -0.09627228 -6.1617217 -1.1669027 -5.0774503 6.969741 -0.3593342 0.3949535 4.1526566 5.776111 -4.2104135 1.6231532 -8.963242 -4.922748 0.9062628 -0.29721516 -5.463718 5.8005514 6.305499 8.782301 12.352981 -0.662563 2.43016 0.87425405 7.213235 -17.151127 9.282734 9.683823 -3.3540452 8.099894 8.431544 -5.1625395 -5.4120555 4.907666 8.789401 -3.8200457 3.527181 0.81874883 11.274026 4.8488507 -1.9470009 0.36856124 2.984939 5.4986153 9.040801 -12.29945 -4.3517547 9.293627 -6.684512 -1.6792467 -1.4064344 -0.8106513 -8.427488 2.3941033 -0.17003961 -0.9364805 1.2142178 8.3279705 13.059022 -2.2011368 -11.969272 6.187714 -0.9596053 -5.2993298 8.632548 -0.6587077 4.9002357 11.027767 -4.0173697 4.5905914 -0.26665813 8.987331 -0.49027154 3.264168 -2.6998322 2.6850271 10.608346 3.5536153 -4.1913705 -4.594872 1.9732739 2.588547 -6.9874315 -1.0764141 5.0394464 2.3245063 -4.3751755 -2.2823777 2.7505748 5.4371715 3.032925 10.846751 0.8004264 -1.472196 2.575193 5.8131495 6.022149 2.9588761 6.0546527 2.849233 0.27424362 1.3000994 1.3384368 1.6935048 1.8709579 -5.189458 0.98869836 -4.832081 2.626425 -1.845782 -2.479943 1.8338314 5.967917 -8.379029 4.2732534 -3.5076032 0.3249206 -6.6377993 4.858214 -3.3369663 -2.0780773 7.251665 -5.2154255 4.084368 -12.917537 2.7118387 -7.345223 -1.4808577 -3.208863 4.9964542 2.8137078 1.8025359 0.7836599 -3.4045973 1.9141138 -1.3277092 7.3792734 -4.0968914 -6.0676365 -7.9657345 -2.8626666 -2.162167 0.2736526 -3.687324 0.80973625 5.4052877 -1.2487255 0.18584517 -3.8126576 7.546444 7.460468 1.8888347 -0.9959616 2.3124719 3.290293 -3.0114696 8.660372 -3.5832367 -9.350276 -6.4108934 3.376708 -6.189908 -2.6045983 -3.7122583 1.6094891 2.6526442 7.3284845 -3.1904085 8.466713 -1.2460854 -5.071559 -2.0341825 2.4675038 1.7719998 -0.13631509 10.4820595 0.37012377 1.4750859 5.46988 -3.6781595 -7.211246 4.681481 -4.2485833 1.0739038 6.685316 4.5099273 0.3908756 -3.0333004 7.7624826 6.73657 6.3918667 2.440869 4.726686 0.14084983 2.5634444 -2.6602232 1.4958386 1.8433579 3.340206 3.6613617	Leukotriene A4(1-) is the leukotriene anion that is the conjugate base of leukotriene A4 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monocarboxylic acid anion and a leukotriene anion. It is a conjugate base of a leukotriene A4.
12909789	2.5271685 6.073221 -3.2304268 -4.042896 -1.4186268 -3.177896 -8.564555 3.000773 -3.4830742 3.095678 8.001486 -6.57184 0.9485567 12.120452 4.428055 2.2564251 9.900672 0.66660357 -8.45846 5.4226303 -4.939396 -1.9526228 -2.2754157 -7.8890767 0.7688682 -0.4601109 0.027517203 12.046969 -3.0334249 -1.8854517 -0.25440967 -1.9029022 3.7036867 6.625936 2.5575745 2.8883977 2.5573115 3.5773025 -1.6092278 -2.4528675 -3.8878384 -1.909795 4.2856183 -5.362226 1.3668346 -3.2484498 7.244748 -6.7730064 1.0429314 4.907558 5.093437 -1.8889871 4.896896 3.107245 -2.021019 3.7186768 -7.2467685 -1.5818206 -4.4476132 -0.72700626 -1.1680456 -1.5998992 -3.2821991 6.5303607 0.32389194 -1.0312977 -0.6185659 1.4874696 -0.2108708 3.1325564 3.1102896 1.6745361 -0.5821394 -1.102394 -0.9954161 -3.1814733 -4.7511973 11.034945 11.227325 7.988341 0.7811007 -4.2046566 0.8847426 2.6942291 0.3181333 -3.867296 -0.3514881 -2.896677 12.438735 -4.646348 -1.5856668 -4.0634985 -1.2486572 1.0813073 -1.1398617 4.0328097 -2.302047 0.77102304 -5.6931524 1.1434028 2.5230916 -9.188486 -9.331809 -1.8007838 3.855203 2.02107 -1.404906 -4.555367 1.4101207 1.0360287 -2.8504584 -2.8205807 -3.11576 -2.7114186 6.424855 -6.7314086 0.42904755 -0.4956386 2.461862 7.5574217 2.4651191 -0.4606923 -4.3683257 -1.138519 8.398959 -7.862131 5.8605657 3.6307244 -2.2586813 2.4350557 2.888981 -1.7370493 -12.151856 3.0761993 9.575976 4.365256 -0.33557454 -2.260144 4.7235293 6.7989707 -4.264042 -1.8471675 -0.039483692 4.1369143 7.5402603 -6.83541 -3.8208733 4.5809207 -8.594839 2.6108122 5.104428 -2.9987671 -12.965256 2.4024696 -0.69400024 0.20566045 4.650717 3.017336 0.6277976 -6.9972043 -3.567675 0.32314056 -5.8516564 -3.9959986 2.2013786 -3.6968122 10.455072 5.425384 -2.1495614 -3.8256385 -3.8364491 -0.47632894 6.1058183 -3.79656 1.4511287 -2.5115697 2.5386863 1.2835013 -3.9985764 3.9877882 5.9027863 0.34711328 -6.1377625 -2.7505813 6.142495 -2.6294992 -6.807233 2.2786407 -1.9311588 2.6188304 7.9532714 0.111429974 0.56753135 -1.0639707 -7.0784154 -0.032983094 3.5248864 -4.3670826 0.4486785 0.67598516 4.613997 -8.032097 3.9691687 2.1537154 0.05850333 0.115878195 -0.23476262 -3.7348335 3.8966916 3.4618342 -1.9213027 6.9417877 1.1606762 -1.1537617 5.1107864 -0.7424756 0.31201327 -0.7935712 -1.3406371 -1.8554679 5.4875813 -6.946342 -5.388 -1.7264386 -7.8223324 -1.6582335 4.9643946 -6.1459584 0.81255996 -3.7132375 4.354242 5.2573214 5.534935 -2.357105 -1.3890736 1.1478746 -1.3034718 1.209833 -0.16183251 -2.2292018 0.4144819 -8.001828 -4.0623407 0.15524133 -2.9584627 -1.4733787 3.4828606 1.7578429 -3.82758 2.159471 2.2947435 8.441142 5.490338 -1.1986744 -3.1904411 -1.0603398 5.2548084 -6.63891 0.93051004 -6.57921 -1.5811744 -2.1801496 -5.637538 1.1160903 -10.372211 -0.8053778 -0.7274866 0.51276934 1.6958119 6.489376 1.2000893 -3.9074595 0.09786726 10.843907 8.80147 -7.1348476 3.0816414 7.295042 -1.9652125 -3.2428048 -13.783243 -6.6432714 -7.7471924 5.1352315 3.6754863 -5.717333 1.5792538 -2.167598 6.2770243 0.5629597 0.34888953 1.3810807 8.509313 -1.4940257 2.4972293 -4.844523 3.8294375 -0.38404146 -0.50883174 4.313438	N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide is a hydrobromide salt prepared from N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, alpha1A and alpha1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following subcutaneous administration in monkeys. It has a role as a dopamine agonist and a prodrug. It contains a N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
53465642	4.705856 7.631805 -1.9678688 -3.1845474 -5.8596106 -10.162825 -8.358969 -0.57949436 6.2234564 7.9585843 9.682114 -4.1060367 -2.4589849 9.447526 2.6532578 0.08437541 11.941951 -1.0286177 -14.509786 5.459505 -2.036284 -14.414934 -12.734991 -0.08708626 -9.445261 -1.4834632 -1.1139266 15.38398 1.2868532 -7.4196696 2.2077425 -3.3923287 -0.97545326 6.442243 11.942456 0.15998805 -0.9034007 8.769404 -1.4137937 -2.913539 -6.665632 6.9776344 10.76195 -5.6234775 -0.8070104 -5.3957186 0.5213333 -1.7481797 -2.29374 5.8074374 9.224639 -7.1950083 6.54189 1.6566417 5.8406105 6.096482 -4.6409826 4.7647686 -4.2290187 -0.40422043 7.1194773 -5.87623 -4.0725617 15.316925 -4.309039 0.008646697 6.2115364 2.6594374 4.558486 -1.2512846 -4.1057506 2.00856 -8.443029 2.0508473 3.182328 -2.2676694 -7.19921 13.606636 5.1454306 7.669565 -6.6314964 -1.9282273 0.99489826 9.119297 0.524397 -8.45923 6.0869627 -3.2396202 16.870014 -4.952261 1.7751439 0.4220954 -2.9482121 2.0842535 -8.015726 3.919884 3.0741856 1.7649922 -2.6435356 -4.432034 4.5202646 -9.3270035 -11.601551 -2.5798855 6.046922 5.8637867 -3.4708257 -11.551739 -4.35164 10.244679 -6.320474 1.9810663 1.5494207 -1.701953 12.033702 -5.4631042 -2.7277 1.3702179 6.9823546 7.649725 2.443895 1.9227376 -4.3104067 -1.7022154 8.136005 -16.293438 13.099889 6.697279 -2.839213 10.46815 3.3759696 3.0226302 -12.771972 8.597447 15.416197 5.963068 5.28427 3.6146822 12.426819 9.812292 -2.0651271 -0.51545936 -2.110469 2.9785788 3.4481833 -11.503073 -6.6748323 7.4889 -7.0814304 -2.5704193 -2.575537 1.0794135 -9.514203 2.4835427 4.933268 0.5538027 8.978767 5.9602394 8.437677 -4.7018385 -11.08888 2.377295 -5.4969754 -5.9096227 -6.7787423 -2.739896 17.752546 7.2619853 -14.162809 -1.7839508 4.064603 8.350974 3.3699157 2.843471 -5.1323543 -3.9001937 3.7496152 8.752248 -3.1677938 1.9104857 -4.5455604 4.7245383 -13.382361 -1.8753985 2.2153378 0.45555407 -7.047017 4.0706315 1.8017285 0.8085457 8.695746 6.131896 2.6734598 -2.6625211 4.792632 -0.39384234 10.808401 -0.50270146 1.4967959 5.2810955 -0.8486709 -0.632408 2.5518954 11.002627 5.5123167 3.3605237 5.84282 0.568633 4.1770496 6.788858 0.13209106 -2.806188 -2.7205224 -10.48129 1.6702279 3.2535832 -0.49813685 -4.2291675 0.9630871 4.25799 3.8898635 -4.051871 -5.240445 2.3124576 -2.7560728 -6.707806 -2.5370998 1.3536439 3.281268 4.3485866 2.7363167 1.9710398 5.0577145 -2.3159316 1.8531625 5.9173026 3.5911007 -0.360664 -7.177288 -8.053652 -4.384148 0.10492776 -7.7150693 3.4723098 -3.4372425 -5.6340055 1.3415182 4.0773616 -6.4168444 -7.6955304 4.800922 1.2726599 -2.13288 1.3468273 -0.4267094 4.51165 2.3097506 -4.1256895 1.8130825 0.6602722 -5.743619 -1.3507135 -2.410495 -0.6293624 -4.4326353 -4.252872 -0.14387773 -0.5337075 5.0405188 -2.4496396 0.29417038 -3.1418653 -0.13056481 8.756618 10.528304 -0.3376128 -2.799803 -0.6097404 -3.376768 -2.063157 -12.409439 -4.2719064 -2.6944554 4.325552 1.3106209 -6.2216487 -7.8073606 -2.9813771 8.115139 3.6149807 5.8411603 -0.522057 14.515474 0.7656312 -0.34255573 -14.685748 2.7838986 -2.5574417 1.9424611 8.618131	Ajugaciliatin F is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an organic heterotricyclic compound, an acetate ester, a butenolide, an organochlorine compound and a tertiary alcohol.
8671	-4.5400105 3.5217564 -2.0913475 -2.1471272 1.550905 -9.3950405 -8.808342 4.879564 -5.289893 3.9011214 6.9214134 -7.842284 1.6186886 8.137222 8.20492 -1.4072502 3.229592 1.3619211 -10.151225 4.001214 -6.9137335 -1.367971 4.136018 -6.132063 4.003209 0.014520258 -4.687757 8.301943 -4.136428 -5.6624417 -2.3838174 -3.3036742 4.6091413 3.3878098 -3.7947862 4.2947373 2.8117146 1.303411 0.99982214 1.1392643 -3.435651 3.702918 2.2603772 -6.3341284 0.53483653 -2.383119 12.415749 -5.9573746 -1.1639407 3.6039777 6.4931755 -0.59538865 3.792403 2.5381508 -3.5804873 -1.201556 -7.984505 -5.226638 -6.212083 1.1984429 -2.9370213 0.42989802 -1.3828367 -0.053647906 -2.5691519 -0.11136134 -1.7687292 0.39126918 -1.7334518 2.996806 1.1631297 3.6619606 -0.5428406 1.4543717 -3.4855008 -0.68405175 -4.5419936 8.3334465 7.658726 8.875308 5.14845 -1.9673083 2.142703 -2.718773 -2.3038812 0.018515095 1.052714 -3.7620547 8.118027 -3.1065764 -2.1030514 -9.903697 -3.0226736 0.5036787 1.759247 1.2371211 -0.6285287 0.7376976 -8.971616 1.2479368 -7.7907987 -5.4410186 -3.526577 -1.3222927 2.9649613 -0.17232858 1.443052 -8.73265 3.6150508 -0.7272496 -3.428222 -3.7361686 -3.9451728 -1.8613946 9.36741 -3.8849578 3.1494277 -0.58122665 1.3030475 7.9420595 1.5420837 -2.0172029 -5.300519 -2.3736305 11.461898 -7.084625 2.7251768 9.408373 -0.43409038 0.08636675 4.615253 1.8684936 -8.035248 -2.9078715 8.38268 5.48548 -4.704353 -8.840387 -2.8424337 7.5852304 -4.104557 -1.0103884 -1.3896765 5.529725 11.115828 -4.2766137 -1.2369983 -0.9716776 -8.21037 2.4139965 13.5933895 -7.522934 -15.92751 2.4549432 -3.7270348 0.99189603 2.0148954 -2.5937717 -1.5391004 -10.70968 1.399904 -3.2286925 -4.6526656 -2.8275118 8.517338 -3.3978596 8.520258 3.045023 -2.4330413 -6.088192 -1.1295489 -4.809541 6.5545616 -1.4894471 6.4556427 -5.1974688 3.9054818 -1.9568167 -7.8193626 0.63548625 11.153259 -0.20526366 -7.259385 -1.7490406 5.752193 1.7733797 -10.177714 3.5645738 -5.613782 0.75834596 10.537038 -5.645726 -1.2668157 -1.7319639 -8.207486 -4.4972253 4.5066495 -0.07621167 -3.9774323 -3.5738697 4.1053243 -13.537368 3.5025697 2.6763296 -1.3851211 3.361809 0.73454666 -3.6542044 8.097478 5.1415176 -1.516834 9.854243 0.6752502 2.6736965 7.2032347 2.6754065 -2.0452 5.0121994 -2.858298 -3.387441 4.253992 -11.8851385 -9.763895 -7.7748513 -7.743892 1.5402317 8.448024 -2.434357 3.1511707 -5.905235 3.7801847 14.079295 3.858814 -4.2301164 -5.0950403 -0.36241955 -3.6997843 3.1576762 5.555288 -1.8355322 0.44376552 -7.2654676 -5.3107514 -0.12480044 -2.4820828 -1.554706 5.239658 0.6582737 -8.140158 3.5113978 2.428913 8.546685 7.7981806 -2.9318404 -7.427312 1.3290437 4.7003536 -2.8975956 1.4033537 -9.773792 -1.7213051 -3.5547893 -6.2510195 7.2837677 -9.564388 -0.40144062 -4.4589868 0.439041 0.6574115 7.752304 3.4642296 -3.8351548 2.3559895 12.399437 13.796473 -5.1565666 4.7379894 8.889869 1.1291621 -1.1518633 -8.70072 -10.491778 -5.045469 10.668112 4.940957 -4.6051707 6.49197 -2.7643132 6.580555 -0.9087854 1.6340096 1.6369197 6.6468315 -2.843654 3.3624039 -4.2307234 1.1214606 -0.71555376 1.3295622 4.1764216	Pentacene is an acene that consists of five ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of pentacenes.
25188420	0.07565811 1.7012185 -0.086512156 -2.6279001 -1.5980661 -4.2843213 -1.293529 1.8247623 -2.964647 2.151666 5.406764 -2.1497471 2.6060693 -0.9442241 0.33908302 -1.5642872 2.4479542 -0.45755994 -5.01719 2.656892 -1.4571384 -3.2822363 -0.44912505 -4.147172 -2.5068197 -0.07677341 3.6804929 4.564653 -2.0541267 -3.2345846 -1.0470771 -1.5510108 0.30072847 3.1450672 4.085551 4.0971045 1.6380062 1.9937052 1.5670589 3.156131 -0.32647556 -0.055190504 -0.7985532 -0.5215325 -2.0193462 1.2043635 0.28149804 -0.6713714 -1.7127404 1.607041 3.1375175 0.9716654 0.27659753 1.1721151 0.97686076 0.7412443 -1.3937294 1.8259242 -0.10030809 -0.63503075 0.61911124 0.5955503 1.3445456 1.8403528 -3.029768 2.4837997 1.9415802 2.2967403 2.4999607 -2.6077168 3.0115893 2.503838 -3.91868 0.009274866 -2.556522 -0.79028237 -4.999325 1.6501678 2.2528415 4.181593 -3.597149 -2.8016834 -0.6774936 3.1415513 1.7605755 -2.4197092 -4.536498 -0.5097884 1.643506 -0.3032824 -0.9003416 0.6296278 1.079726 3.373562 -1.3171015 -0.66449434 0.3135321 -2.2893388 -2.4611318 -0.04068584 2.3071525 -0.9937299 -2.2862856 -1.9402174 -0.24816914 0.20021011 -1.450391 -1.3720138 0.6335893 0.9361614 -1.8104542 -1.374896 -4.18811 -2.1784408 1.0540208 -1.3296069 -0.77334124 4.23127 0.5554536 3.0116186 2.0365047 -1.0704823 1.3836141 -2.2144065 1.5957824 -3.327511 4.4912925 2.6738856 -2.6581054 0.8649964 1.1716509 -1.2312518 -4.366889 3.1492782 1.7063193 -0.6631265 0.07793095 -2.2992904 5.5368853 2.9368522 1.5665021 -0.24565563 0.022900678 2.5647266 2.820073 -5.3385835 -2.6308284 3.4000165 -1.1362584 -1.0238671 -0.14562587 -0.25460184 -2.110507 0.68341106 1.4404044 -0.6130067 1.4351044 0.6736517 3.3341036 -2.6419568 -4.557795 1.7681248 0.6029054 -1.0310587 2.1218367 -1.3027036 3.2497318 4.127327 -2.5758965 -1.5214124 -0.8244209 3.8060768 0.99939376 0.7769846 -0.41047168 -0.25459653 3.6163223 1.5231448 -1.7192883 -2.1264734 1.8627714 -2.7076726 -3.5900507 0.8945274 1.0007993 -0.36788434 -3.1128008 -0.5197619 -0.75845534 -0.015176356 3.5292964 2.1145427 2.5370183 -0.53459036 0.088621736 2.2851884 4.4038444 -0.59089255 1.7320466 0.351758 -2.0874333 -0.4627451 1.2481616 2.3924804 -1.2529141 -1.0740402 1.6591147 -0.21633422 2.5172882 -0.34536323 -0.36501107 1.2844224 2.4045985 -1.7731578 2.7147045 -0.83187145 -0.67777586 -2.6553867 0.815282 0.14193875 0.14816771 4.109439 -3.8011265 2.0523193 -1.7601184 2.9849005 -1.1387907 1.7616522 -1.3457954 1.8947088 -0.5318947 1.4392151 -1.8783004 -0.733546 -0.54911005 -1.1114533 0.23191862 -2.5007756 -3.1222334 -1.3288013 -0.6006303 0.3266318 -0.09487625 -1.2276556 0.7799498 0.25591242 -1.4805282 0.5033669 -1.921768 1.5649836 2.5539718 1.3776555 -0.092015624 1.3622576 -0.98478943 -1.7514265 3.4349024 -1.4389884 0.68917954 -1.1837283 0.13496554 -2.7568464 -1.5850794 -2.1656346 -1.8667356 1.4395074 4.1023145 1.2117727 1.8898122 -1.1013129 -0.77279836 -0.9264474 1.6425993 2.433607 -1.3501956 1.0897502 0.004899323 1.4944947 0.44355208 0.30324298 -4.8394904 2.4674482 -0.019133635 0.5880523 0.30182883 0.42259535 0.9092943 -0.11407752 1.3585857 1.5752207 2.0517566 -1.4809444 0.15153332 -0.8752747 -1.0250387 -0.8674222 -0.028391816 0.16985807 2.179596 1.5781554	N-formylmaleamic acid is the N-formyl derivative of maleamic acid. It derives from a maleic acid. It is a conjugate acid of a N-formylmaleamate.
119236	0.75540775 1.9383423 0.10895963 -0.46226507 -2.533087 -1.0668237 -0.14233778 -0.19875775 -1.105834 0.71547854 3.33035 0.08757244 0.4062352 -1.0162308 -0.8893639 0.14641044 1.4199548 0.033578653 -3.7973683 2.0114899 -4.0928926 -2.189103 -0.077526756 -1.5028563 -2.8908765 0.6432378 -0.555265 2.667413 1.0422697 -1.4663082 -2.908364 -1.6032677 3.4345844 3.4838548 1.0710729 2.3378232 2.1984372 0.37721077 1.2023937 2.790344 -2.6597722 -2.6454363 0.6653555 -1.7675577 -1.0658553 0.9555483 2.3801594 -3.0805423 -2.6068351 -1.7222054 2.849132 0.8700796 3.1235154 1.2800562 3.598999 4.3631616 -1.0146157 -0.66201705 -2.03786 -0.48393458 1.8216158 -0.3942527 1.4384277 2.3036263 -0.4629686 1.3233222 1.8346765 0.8063415 0.77929896 0.3318016 1.1207244 3.4495287 -2.103746 -0.9817709 -1.3479732 0.23170224 0.7932011 -0.44463038 2.0361462 0.4184068 0.2358976 -1.8229597 0.6493834 -0.6543303 0.3278035 -1.7776158 0.43993083 2.9440548 1.3614757 1.5651574 0.12863538 -1.000001 0.13448408 1.6374878 -2.6924858 2.6032536 0.6047566 0.21495774 -0.924235 0.27900547 4.264272 0.2862456 -1.2543103 -1.504901 -1.4112756 -0.74451953 -0.4972004 1.9673694 0.6477463 3.3545778 -0.97587144 -2.2720287 -1.0343705 -1.207934 -1.0917617 1.2624335 -0.13358682 -0.42005605 -0.25937182 -0.50011164 1.245748 -3.674822 -2.4941015 -1.2702069 -0.7482715 -0.8319636 2.0042126 1.2354623 0.38350558 1.6259644 1.0019702 -2.3662615 -4.1684966 2.9749408 2.3050141 1.6792837 1.9389057 -0.5715136 2.909669 -1.5998485 1.0227321 0.25587294 0.9339881 1.3560008 2.1042533 -3.596823 -1.4431406 3.270685 -0.49231508 -0.4630533 -0.19982107 -1.06008 -1.2698301 -0.4425108 0.9961828 0.88354677 3.091105 -0.13112368 -1.9380007 0.8203972 0.012713686 0.18017118 -2.8853195 -0.5588638 -1.4960346 -3.1594205 5.097314 2.1596687 -2.327273 -0.098284155 -0.53701 0.725436 1.6378033 -1.3596619 2.344937 -2.7353978 2.6417894 -1.2758546 0.64389557 0.21760906 1.5744874 0.33508766 -0.77880967 -0.70955956 0.51646245 0.5856428 -3.116954 2.1643174 0.70794547 -1.1871209 3.3729777 2.5093474 0.97089887 -0.99114794 -1.2583913 1.0574768 2.2039783 -2.3077831 -0.87737036 -0.49151114 -1.3115613 -1.4381907 2.3854573 1.3272067 0.43096787 -0.12697259 -0.21958506 -0.5022876 1.0369073 0.34891292 -1.3580623 2.0327144 1.7800137 0.67995167 3.0277 -0.283357 -2.1623735 0.3128849 0.50178677 2.859796 2.6161146 -2.4616616 -1.2294471 0.40508267 -1.7016727 -1.5827355 0.54064983 -3.7075014 1.3636879 -1.0065603 2.4387617 2.3952882 0.9937458 0.81409615 0.95819145 0.621822 1.1318505 -0.27634317 -1.0168749 1.9686431 1.4434866 -1.6860796 -0.70938903 1.2610388 -0.97656083 -1.0005823 1.49322 1.2719283 -3.1550655 -1.2379969 1.010813 2.1391096 2.239869 0.75835645 -1.8916459 -0.65978646 1.3186908 0.1720901 1.2581011 -0.5495773 0.54650974 0.8772282 0.72219867 -0.45215717 -0.33385563 -1.5548526 0.7429631 -0.02115814 1.9729618 -0.43777746 -0.19501342 0.04700491 2.7845306 2.0253727 3.8610034 -2.5760858 0.5115622 1.0794659 -2.8157785 -0.32642594 -2.7378721 -1.5419934 -3.541453 -0.08213985 0.67083365 0.31133366 -0.41487014 -1.401805 -0.6429538 -0.17615214 3.1224935 1.097882 0.24138208 -3.1747115 2.1004286 0.4576791 -0.110100254 4.821573 2.4668436 -1.1946881	Trichloroacetate is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of trichloroacetic acid. It derives from an acetate. It is a conjugate base of a trichloroacetic acid.
246728	1.4240005 0.9350132 0.5956397 -2.086255 0.24542549 -0.8888712 -0.7251508 1.8216617 -2.890697 1.7811446 2.9298253 -3.4177427 0.9298165 -1.3919201 -1.007553 -1.9415381 0.42985952 0.7619145 -2.6173153 0.077046275 -1.8551528 -2.415806 0.34318525 -3.6270924 -0.3341236 1.5335815 0.56806713 2.6742096 -1.7920742 -3.2193336 -0.052053936 -2.6528215 -0.9525242 2.5707319 1.5522774 2.1973288 -0.82238173 4.2716136 -0.20409888 3.2282019 -0.96823496 -1.6107537 0.49693957 -1.3593062 -3.1897933 0.4690981 -0.4830336 0.6012498 -0.10835372 2.3824787 2.252701 0.970232 1.5853107 2.3848073 0.7967473 -1.3615264 1.0520228 -1.387854 -0.11967112 -0.84358376 -0.26016358 -3.7212787 1.0850258 4.5206923 1.3994805 0.45357877 0.17993157 -0.6482505 1.4756832 -0.12708235 -0.36496782 -0.2986607 -2.287635 1.2751968 -0.29931068 -0.109026045 -0.82930976 1.6609132 0.6075301 0.31099054 -1.6578279 -0.9202647 -0.038621783 2.7985585 1.0247132 -0.5669639 0.9036304 0.6650518 3.9829984 -1.6610348 0.77699524 3.053013 1.0830615 0.6059073 0.032948755 0.8604088 1.1275792 0.10858466 1.7505641 0.8440843 1.0034765 0.4793297 -1.6142149 -0.5351602 -3.0279355 1.6089624 0.35745686 -0.80246466 0.16682944 3.4137177 -1.7636571 0.6844784 -3.7208214 -0.7316069 0.013320234 0.35833627 0.27398 2.2268157 1.3953921 2.59669 3.2984223 0.704414 -1.428576 -0.6947828 1.2026083 -4.103761 2.8124316 3.339903 0.9624797 2.6376758 4.1689415 -1.5489725 -3.013622 2.7320182 2.2057915 -0.14447944 1.2913052 1.1577047 5.182564 1.2964797 -1.8613404 0.73964465 -1.2339342 1.5197642 2.9157624 -5.139729 -1.4920365 2.8265288 -1.7525358 1.459256 -0.25109634 0.48287266 -3.1496236 0.757853 -1.1365288 0.22115134 1.9947315 2.9315326 4.8446155 -1.3127519 -4.263503 0.5859429 -2.009501 -2.6191905 2.0773487 -0.44676545 2.2933052 2.8790295 -3.2711635 2.2924404 1.961607 3.7869086 0.2386199 1.6342678 -1.164129 0.023421869 4.6809397 2.7684767 -3.2059448 -4.1465645 0.9999488 0.67831564 -2.1692681 1.1369685 2.939579 1.1559677 -1.8443761 1.007724 0.35499665 2.4232714 0.8422762 3.9159396 -0.21960431 -0.29749072 0.04270917 -0.32299644 1.4948875 2.162286 0.96295875 0.52004826 -2.129587 -0.72908634 0.97143245 1.692949 -0.023620319 -1.4609736 0.37916303 0.62477636 0.19436039 1.4925671 -1.6631075 -0.4737803 2.2516522 -2.770904 1.0176771 -0.24103528 -2.4331145 -2.0003757 1.8970615 -0.9195433 -1.1274153 3.1389248 -2.3699872 1.9518864 -5.674923 1.6457664 -1.3045745 0.855254 -2.2671714 1.0013206 1.1770233 0.4740023 -1.8361571 -2.6187503 0.8428558 1.036357 3.2517693 -0.474295 -1.7868518 -0.46292913 -0.024435047 0.29194304 1.2944419 0.16022557 0.6540505 -0.26434857 1.1684713 -0.11583037 -1.7589309 1.7566875 2.3631816 0.18703789 -0.8562931 -0.21969055 0.36788136 -1.0614581 2.2221055 -0.7052252 -1.6699157 -2.05229 1.041467 -1.9853022 -1.0873979 -1.4824257 1.9883144 0.79999363 0.25313044 -2.118734 2.6128657 -1.0609345 -0.8657791 -1.7535774 1.554967 1.2060071 0.26596704 2.0280607 -1.2915635 -0.7351904 1.8944691 -0.8709937 -2.1955712 0.7419021 -0.3281173 -0.021988332 2.4965549 1.4034221 1.343586 -1.3453076 1.9171262 1.1913954 3.404829 1.0809546 2.3569093 -0.8135244 0.99846053 -3.5714526 1.4152255 0.2745797 0.72744095 2.525362	3-octanone is a dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as a human urinary metabolite, an insect attractant, a fungal metabolite, an antifeedant, a plant metabolite and a biomarker. It derives from a hydride of an octane.
181670	-1.9830652 2.8623955 -1.631916 -0.21774137 1.9364816 -6.7940426 -4.0673213 1.2212429 -1.012779 1.7337575 3.4441826 -3.7684193 -0.71601295 3.8313816 3.7664316 -2.4980671 0.3765539 -0.67837286 -7.7712193 3.774919 -3.6357517 -1.6525059 -0.2108714 -3.2633119 0.07882452 -1.1672139 -1.4603674 3.4278886 -2.700669 -1.7922406 -1.4322299 -0.28962627 1.1723846 3.069504 0.21584015 3.2827325 -0.20540707 2.616198 -0.09668624 -1.1499221 -1.7207724 1.784901 1.7117347 -0.01995215 -2.571873 -1.6069952 4.286599 -2.6816587 -1.0102354 3.3802958 2.9884572 1.3104881 3.187273 1.9572984 -2.071383 1.1037993 -3.2621853 -1.550539 -3.0999315 -1.7620199 0.61776924 -0.35000277 -0.4897216 0.4652567 -2.9767952 1.2405957 -0.08646463 0.6363224 -0.5291525 2.0880387 1.4403987 0.30314517 -0.6372258 0.35414857 -1.4827873 -1.7742025 -3.931592 5.3719697 4.2180505 5.453051 2.0611289 -2.7706246 0.023223989 1.0391802 -1.2795758 -1.3813736 -1.2797822 -0.20232598 4.3013754 -0.6198718 -0.942562 -3.6477358 -1.563269 1.3900332 0.9275137 0.5514057 2.6745 -1.8081943 -3.1733108 0.7422154 -2.9459143 -1.0556352 -3.8189843 0.16436157 1.7044618 0.74503905 -0.06474075 -3.4140108 2.1339478 -0.11230579 -4.848359 -1.452584 -1.0869354 -1.9285128 4.188734 -0.9956105 2.4646869 1.6443399 -0.39978063 4.806575 2.3903284 -0.5619237 -4.314507 -2.8613937 4.5864515 -3.189702 4.2292047 1.356009 -0.6306435 0.97823 2.8066626 -0.2808409 -2.4892752 2.610996 2.9405763 1.4823986 0.8026854 -3.2060804 0.5130594 2.646029 -2.1102862 -0.42429078 -0.21709475 0.75227714 7.5794764 -1.9941096 -1.8990253 2.1434531 -2.3838546 0.44594878 6.212312 -3.8268065 -3.1429157 -0.7890716 -1.1587714 1.9222897 2.7675967 -0.73817337 1.5381274 -2.9714942 -0.6575607 -0.65855134 -3.4420676 0.55025685 2.972588 -1.6704717 6.241871 1.6767908 -2.0468888 -2.462098 1.8322066 0.008569971 4.388124 -0.73221284 1.8948758 -0.3799474 4.038432 1.7256694 -2.402308 -0.8399135 2.3777914 2.084621 -2.8973377 -1.2712164 2.9724162 1.7285974 -2.43246 0.7427657 0.7142329 0.62713134 4.487891 0.17256974 1.3378971 0.44773474 -2.8336852 -1.7176237 2.6107163 -0.16917211 -0.82946074 -1.4687905 -0.9918709 -6.5620985 3.0694346 2.5906475 1.5605628 1.6314957 -0.004441306 -0.79948324 3.6290047 3.3856013 -2.2718241 3.402796 -0.5738809 1.6407416 2.6724076 1.126912 -0.7897878 1.0223876 -1.4038646 -2.4755163 -0.38466018 -4.7735744 -4.2788825 0.08060315 -3.227243 -2.1682324 2.6011045 0.3947745 1.6746432 -0.5877979 1.1238934 6.9496436 0.97072494 0.24826312 -1.3965534 0.103036374 1.0244963 0.22571158 -1.5190816 -1.202107 0.115805626 -2.4272957 -1.0467569 0.8347729 -1.0487965 -1.1198641 3.4416952 -2.210766 -2.0910184 0.92907226 -0.09834431 3.6305337 2.2876005 -0.19156113 -2.9462383 0.42164963 1.2511692 -3.9332678 0.36466345 -2.7435765 -0.27563724 -1.8121641 -0.9062642 2.0457716 -2.0341804 -2.7992592 -1.0820357 2.2738414 -0.43681648 4.0584693 1.1016825 -1.2551711 0.6484713 5.1652603 6.549755 -1.7241527 2.2203398 0.7618918 2.0353274 -1.4175096 -3.9139 -4.2933264 -2.4394922 4.6385183 4.251876 -3.4569793 4.3217835 -0.73715836 3.8010032 -0.5183729 3.3675394 -1.2221606 4.509282 -1.7054056 0.69357646 -2.3023212 -0.16919716 -0.07340526 1.6927384 1.8355639	2-aminophenyl hydrogen sulfate is an aryl sulfate that is 2-aminophenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a substituted aniline. It derives from a 2-aminophenol. It is a conjugate acid of a 2-aminophenyl sulfate.
525	-0.7737532 2.3107445 -1.0747678 -1.3045461 -1.2979139 -4.361732 0.6132133 1.5747578 -0.6852902 0.69404054 0.24832252 -3.0558362 -0.029675916 -0.5586262 -0.4566154 -0.64369434 0.66916996 -0.4173194 -4.6615095 2.5695746 -2.308476 -3.7300305 -0.29340756 -3.2213862 -1.2948779 0.20712349 1.3842964 1.7426966 -1.419136 -2.5486 -0.57240915 -1.5624431 0.5319395 2.852593 1.1735628 2.7916777 -0.6303033 2.6347747 0.1098713 3.5545259 -2.041017 1.142824 -0.22891808 -0.30004337 -3.12713 0.63842744 0.045088522 0.9610112 -1.1027757 2.660348 2.0104637 1.6457994 0.74798214 2.1445808 1.6299757 0.56493086 0.4172919 0.92951095 0.42313707 -1.2886243 0.36488265 -2.7036824 2.106555 2.5777636 -2.2134216 1.1774006 2.31673 0.6676192 0.4879672 0.36011016 1.7782875 2.1982393 -2.083093 0.32517573 -1.1300033 -1.2517675 -1.8586109 0.5574196 0.5992327 1.7427949 -2.278816 -2.3458402 -0.5406234 1.7556309 1.5589845 -2.755497 -1.0038314 1.9195458 2.2838502 0.076408684 -0.23527655 -0.23690562 -0.08688472 2.0797877 0.015844982 1.2805204 0.14971668 -1.0797315 -1.8557549 -0.47734186 1.3664353 -0.22909398 -2.328941 -2.8478243 -0.53688276 -0.6404872 -2.8166056 1.2831641 -0.5590345 1.0543911 -1.2680432 -1.166382 -1.9193373 -0.09251742 -0.03677769 -1.0380589 0.5596906 2.3452837 0.7192079 2.2498307 0.6387407 0.76094496 -2.2955894 -1.4619651 0.21395513 -1.1676587 2.9902897 3.6291645 -1.6820815 0.060538307 2.3210557 1.0513885 -2.6455293 1.3579504 3.034774 -0.05994399 -0.76791245 0.032368943 6.144555 0.16397348 -1.2964952 -0.10051482 -0.48943898 2.4919963 4.31799 -4.596041 -1.4360619 1.6744088 -0.8623823 1.0226203 0.55013895 -0.8966176 -3.4926383 0.73615116 0.7024742 1.1461991 4.126206 2.2523367 3.057426 -0.39247054 -3.883976 0.6949735 -0.43883634 -1.6421804 0.051621735 -2.0649278 5.145434 1.2264777 -1.7701992 0.5655486 -0.012550317 2.6126301 2.1411257 0.4257688 -0.63305527 0.16058421 5.024758 3.3313644 -2.4308615 -3.154216 1.4562281 -2.0617096 -3.8862545 1.3041708 2.4134772 1.2683297 -2.2582355 0.02545175 1.8306806 1.7915354 3.607264 3.0682702 1.3961451 -1.3536637 -0.55210185 0.9344688 2.1951485 1.3058419 0.6634096 -1.3721561 -2.6688542 0.3546827 0.7338518 1.8639741 -0.46995446 -0.68642914 1.2184302 0.46606985 2.1835592 1.8883567 1.7371106 0.39640343 0.2622884 -0.47930363 2.3088455 -0.26719278 -3.2488704 -1.6192157 2.8423998 -0.6906554 -1.0565474 2.4273047 -1.7847993 2.8953354 -3.768135 0.11309579 -1.6755663 2.9949067 -1.9327314 1.6025058 0.99521405 1.6110924 -1.7082599 -0.68730044 0.62763584 -0.0825663 1.5207535 0.06654685 -2.4053118 -1.1525446 -0.12716635 0.48944303 -0.26511317 0.315861 1.8231244 -1.9034388 -0.66665137 -0.55437016 -2.2608302 -0.2523704 3.2788756 1.1489147 -1.7296418 1.576724 -1.0241997 -0.597469 2.605342 -1.720313 -0.0021465719 0.23904401 0.4131176 -2.9874465 -0.051555034 -0.9276693 -0.6583481 0.7608743 2.092086 -0.7109932 1.8240333 -2.1740339 -0.19525659 0.60139203 0.85937506 2.0669703 2.429854 1.3770325 -1.7305766 -1.5876582 -1.0622028 -0.9138097 -2.408293 0.6170243 1.3131717 0.3561418 2.4254866 -0.9064382 0.38465467 0.063076496 1.9742473 -0.04149373 3.5819566 -1.9768677 2.589551 -2.3975086 -1.0653596 -3.307416 -0.19943619 -0.8134815 3.2714677 1.5328208	Malic acid is a 2-hydroxydicarboxylic acid that is succinic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxy group. It has a role as a food acidity regulator and a fundamental metabolite. It is a 2-hydroxydicarboxylic acid and a C4-dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a malate(2-) and a malate.
16740916	-0.19653234 3.1854365 1.8061094 -0.6292217 -1.2685753 -9.885391 1.2720301 -0.21385065 5.1617064 1.7803476 -0.6949644 -2.2645028 -3.9770925 2.0184035 0.79509735 -1.0669706 1.3899338 -3.1671968 -8.459468 4.203574 -3.2397394 -6.470139 -4.434998 -2.8775687 -3.4770157 1.767635 1.318874 1.8643504 0.7795613 -1.9598585 -0.2919275 -0.8493422 1.909628 4.238928 7.139382 0.4788074 -1.4918025 3.114046 1.572366 1.8134742 -5.23359 1.3078899 -0.4686502 0.63371223 -1.0904411 0.8439954 -0.07643613 1.9026518 -1.7543589 7.6469555 3.6536374 -1.0597425 4.04349 0.60486233 6.4362435 0.96785957 -1.4861951 3.160655 -1.5457891 -0.0172484 2.2898803 -2.7559268 0.053057835 1.5156236 -2.9713924 0.59808886 1.9342952 2.557343 -0.88132656 -3.6553311 1.4024462 2.6560004 -4.0235667 0.38956338 -0.55183935 -3.67268 -7.0135636 3.7625124 -0.15389672 1.0168097 -3.2570505 -4.9831114 -2.3873138 1.0603405 1.8789284 -1.0408299 2.971677 2.045704 1.6612073 -0.62527055 -0.4848585 -0.73475206 -1.4073344 1.9396727 -1.2258633 -1.4100022 3.8223882 1.3001989 -0.36160398 -2.1668687 3.67845 -1.6268537 -5.6433816 -0.30223945 4.102376 1.2854927 -0.907494 0.4647781 0.528802 0.7063589 -3.3095555 2.148327 2.2401888 -0.9760566 6.0925684 -4.2597713 -0.80552584 1.8638057 4.7113304 3.153488 4.3566394 -0.17934006 -4.5021257 -3.0273738 1.8210748 -7.01883 6.2862372 3.7897604 -5.3835454 2.9461792 -0.013611816 1.7695698 -4.584595 5.3812413 9.099196 2.244803 3.123293 -1.2397239 6.87947 5.0398097 -2.3009593 -0.3459837 2.0367024 2.1201308 8.695463 -2.741786 -3.0859363 5.5533595 -4.017374 0.6049533 3.638301 1.2726998 -3.6762757 0.09737402 0.59164196 2.1109285 7.801967 2.17344 6.5321054 -2.386707 -7.8061895 1.3783411 -2.5884185 -0.8434722 1.7402585 -2.5371096 11.744928 2.9289777 -4.650155 -0.2708251 2.9835546 4.2940536 3.2086027 -0.1875542 -0.6663717 0.7620742 4.280651 4.94388 -0.32896638 0.22280726 -3.3220732 0.77699125 -5.33047 -0.3660759 -0.15816204 -2.5161433 1.0725075 -3.3545702 0.9356419 -0.26755413 4.019015 2.7738936 1.4975641 3.1208582 -0.95263517 3.001969 1.7873286 1.0414863 0.22061974 -0.27132684 -0.2703452 -0.360822 2.3524528 5.9424033 1.435909 0.15625675 0.31257057 1.0074121 1.0417583 3.8283014 0.6861408 -0.41005665 -3.205798 -0.6260282 -0.830019 2.7662783 -1.5205222 -0.5193938 1.7866213 -2.2616937 -0.5836191 -1.8358687 -1.1277683 4.158874 -1.6407498 -4.758308 -2.7313533 0.5161609 1.3093033 0.51812226 0.4182148 1.9641049 0.79412556 1.5039146 -0.85260606 0.3161289 4.448468 -0.5685287 -3.9635658 -1.8918366 -1.6213032 -1.4945385 -2.4541252 0.16803086 3.4955337 0.2964662 1.1443657 -1.3537862 -1.2745031 -1.7069969 2.2956638 1.5657464 -3.6193352 3.2760587 3.0437555 4.3427057 0.9154887 -6.4078274 -1.9726793 1.9099102 -2.8343763 -1.9802048 1.3104658 0.66054946 -0.5082678 -0.76925886 2.7244654 1.5088211 4.082147 0.0048796088 0.015475318 1.0402211 1.6594841 1.8378711 5.903767 5.6234226 0.73725504 -2.7626953 1.339956 2.3921423 0.117203526 -1.6478928 0.5797273 -1.0339392 3.8763618 -3.664215 -2.4598386 -2.1676989 4.6757617 1.8831972 2.9441957 -2.4750278 6.9539886 -0.89933807 0.4822039 -6.556113 -0.79420877 -2.3208818 4.1729107 1.4057761	D-glucopyranuronate is a carbohydrate acid anion that is the conjugate base of D-glucopyranuronic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a D-glucopyranuronic acid.
90659133	3.3797572 12.375017 2.014979 -24.236258 4.2768507 -28.263025 -8.629327 12.600298 -13.979222 10.9578085 13.990388 -23.111458 0.93737787 -17.12569 -6.3431673 -18.994354 -8.877878 -3.2337694 -19.25149 5.665223 -19.875391 -16.396206 -13.667765 -16.594414 -5.4084325 11.346042 10.375281 7.599486 -9.365512 -21.053913 -1.6236129 -14.679546 -2.830796 14.495862 12.046938 3.1893914 -10.418861 13.7105875 5.1719546 25.107838 -13.070233 -9.3593025 -5.6872125 0.7596945 -24.461521 1.4342083 -4.9311976 6.095804 -14.863884 16.372458 18.601187 3.97101 6.935524 10.231752 16.149654 -2.8260572 9.493023 -0.11553146 -9.061505 -5.4194717 6.9090343 -7.479368 15.024869 4.803487 -12.111457 15.892274 13.3107395 7.1620374 -0.044215746 1.4731102 6.6583476 11.396096 -23.94136 -0.3119687 -16.212555 -1.5529417 -8.572645 -6.6842446 -1.1447769 19.804363 -22.270515 -16.315607 -16.59229 16.284107 12.507301 -11.101669 2.3494432 15.4303055 7.6345925 8.558084 -2.4717133 6.4983754 -7.5981393 9.14354 -8.640221 1.8021175 2.4209337 -6.6848497 -8.687561 5.152417 11.5806055 6.741546 -14.114847 -10.049537 -1.5249491 -10.389352 0.6282927 -4.596504 -1.8825729 14.718032 -16.965572 -4.5819283 -12.090369 10.222019 14.416576 -6.839295 12.12451 5.5514216 8.988475 14.204256 16.76856 -8.039317 -11.473607 -1.9510994 3.2157044 -18.638874 25.830696 28.481647 2.4697483 4.8351703 28.166143 -0.7888342 -8.6098995 19.022095 10.667076 -6.7968783 -2.8030372 -2.3964055 32.91155 -5.187478 -0.5306102 -10.133478 9.235763 15.647105 21.094627 -20.233839 0.5426531 16.62385 -15.958972 -0.017628105 5.817062 4.959564 -9.109628 -2.0598617 -1.0990784 0.8435667 22.687483 9.990195 18.145094 -3.8877249 -25.270098 1.510605 -4.9514995 -19.059814 10.854 -20.881285 23.585789 9.839719 -15.33969 2.8237514 -6.619524 14.403127 3.5667562 3.6611552 2.663481 -10.947204 23.9547 19.462088 -20.641554 -38.644253 16.0782 -1.8244165 -11.11927 4.298127 11.17684 3.4016113 -9.235798 1.6331398 16.405418 18.75329 25.983803 26.7475 -0.3821895 -4.073945 -18.286222 5.0905676 7.6072664 9.357114 7.6353016 -4.5226364 -18.66929 -11.388894 5.927807 16.610176 -4.6277113 -10.132491 14.385259 15.395728 13.062978 16.61541 -3.0881124 1.9357579 2.2077167 -6.22824 6.565772 6.7301455 -18.532139 -2.7794828 10.049339 2.8850589 3.0516698 4.2391243 -12.083785 8.511565 -25.109404 1.9972718 -7.688954 -3.7674387 -21.159023 14.284855 -7.0763183 3.7998042 -23.71867 -6.361703 11.976633 8.657181 19.816946 -4.5845604 2.7872963 4.842302 15.159344 7.0145874 -4.0109854 -4.776259 5.0068727 -11.29678 -1.410113 2.3939002 -8.353429 9.47134 20.387167 4.095268 -4.031359 18.886858 -3.565562 8.117783 17.828896 -16.522457 6.962493 -5.542791 8.136547 -16.36942 1.7871532 -3.1691763 11.987847 5.635041 3.691916 15.138072 19.88185 -6.6873984 -12.926355 4.922141 14.272725 11.107492 13.892418 -2.8509045 3.9138389 0.17382608 -5.6054688 -2.6548944 -5.2561145 -5.3851166 -4.286108 -2.8176181 20.24048 -1.315605 3.4952211 0.019046495 4.9610167 -8.676923 31.39367 -2.4569876 9.267436 -9.188706 -3.9789124 -19.607689 2.4621983 2.7140086 17.12811 8.868429	(beta-Asp-Arg)n zwitterion is a zwitterion derived from (beta-Asp-Arg)n. Major microspecies at pH 7.3. It is a tautomer of a cyanophycin macromolecule.
12570	-0.3001018 2.007564 0.091038436 -1.7256632 1.1391373 -2.0514653 -3.2591145 1.652201 -2.9483917 1.6084816 2.7299738 -2.8515222 1.5127922 3.3537912 2.1093245 -1.3539693 1.4902986 0.8388973 -4.381277 1.2188454 -2.2573407 -1.5128617 0.7453649 -3.6683307 0.766471 -0.38449582 -0.28598148 3.3256087 -1.4452341 -1.8752364 -0.7044089 -0.95178753 0.7660452 1.2303905 0.31268573 1.8955592 1.0794684 1.6603124 -0.50579065 0.32305473 -1.6815597 -0.22984314 1.7780125 -2.266372 -1.9741942 -0.8198967 3.2256346 -0.9838086 0.110378705 2.2547019 2.8555706 0.84412247 1.2386309 1.4966282 -1.8187625 -0.5153389 -1.248222 -2.827114 -2.140231 -0.4555886 -0.9438979 -1.4449478 0.39021185 2.071457 0.9060542 0.90426475 -1.1819446 -0.6089083 -0.46778464 1.5794846 -0.017326653 0.43837667 -1.3498771 0.49960113 -0.377717 -0.9519167 -1.3698597 3.3688765 2.225827 2.4218388 0.8512906 -0.9517481 0.7083427 0.30810058 -1.076413 -0.64533526 1.272637 -1.5725193 4.073548 -0.9019497 0.43979666 -1.4213477 0.49095476 -0.060363725 0.8065105 0.90757173 -0.15945435 0.6538362 -2.1500793 0.021956012 -0.43304822 -1.1333799 -2.703008 -1.0096331 0.99037427 1.4013852 0.82390535 -1.9089379 0.9174147 0.031954736 -1.0919354 -1.9492409 -2.6291432 -1.4328637 2.2835674 -1.8081164 2.3019412 0.6293242 0.73993874 2.915539 1.4606367 0.25369883 -2.400964 -0.68518555 3.386352 -3.5659182 1.2827388 2.3710215 0.59635466 1.2141411 3.3557372 0.07239347 -3.7435293 0.69995815 3.4742908 1.9913474 -1.107342 -1.5615422 1.9730401 2.593807 -1.9527954 0.41108143 -0.58593285 1.6435847 4.560572 -4.0038276 -0.7181295 0.5448385 -3.4441407 1.6819056 3.7980425 -2.3808556 -6.163024 1.449405 -1.8340902 0.55300134 1.8632214 0.8645807 1.3010744 -3.488871 -1.6639874 -0.01720509 -1.4047192 -2.400306 3.158899 -0.6258463 4.506245 2.2459233 -1.3543354 -0.7431622 0.29267734 1.4966476 2.3813832 0.25911236 0.91957223 -1.3018003 3.043508 0.40060592 -3.5784953 -1.2669032 3.8192575 -0.28852272 -3.2137418 -0.7402473 2.8623633 0.11884587 -2.8208454 1.1007582 -0.7099096 0.92860234 2.4471374 0.78291225 -0.595218 -0.88513184 -2.4601414 -0.55909485 1.3131295 0.18630299 -0.13855308 -0.19643897 0.25399375 -4.510266 1.0942515 1.4064708 -0.42814797 -0.3496843 0.12243201 -0.9605146 2.741985 1.3874991 -1.121419 2.9185674 1.1958898 -0.5648637 1.4402188 0.033448257 -1.9657774 0.8381655 0.6988017 -2.4859324 0.48441714 -2.3443866 -2.7275891 0.06873098 -4.5895834 0.46609777 1.8772519 -0.8807729 0.07431525 -1.9147542 1.4443623 3.0689878 0.7627067 -1.3583007 -1.0861001 0.15394108 -0.21170601 0.030525524 0.29593694 -0.52347696 -0.014029615 -1.982771 -0.78623 -0.04010941 0.6066131 -0.86049604 1.5994338 -0.43193105 -1.6013685 1.9280987 0.846101 2.6752174 0.9277212 -0.37593916 -1.1587486 -0.8090091 1.8131216 -2.470427 -0.73826814 -3.0481312 -0.120407104 -1.6404622 -3.267466 0.8074948 -1.6928042 -0.4058677 -0.4419822 -0.09938158 1.1189342 2.2500863 1.1572195 -1.4387451 0.72309136 3.7113805 3.4341063 -1.1251901 1.1719868 2.19109 1.060092 -0.57053465 -3.1275232 -3.3161077 -2.6667836 2.4796605 2.5979936 -0.93335783 2.87182 -1.1073427 2.8027296 0.49187586 1.498968 1.5554872 2.9970336 -1.1150281 1.1773412 -2.101336 1.0430812 -0.27075386 0.62414336 2.4124887	2-propylphenol is a member of the class of phenols that is phenol which is substituted by a propyl group at position 2. It has a role as a flavouring agent and a plant metabolite.
52952013	6.1527677 7.219004 -1.1187909 -4.0458436 -5.828366 -10.058563 -9.687785 -1.1145947 5.279643 9.975666 9.903362 -6.0516567 -2.6296022 12.880547 5.80662 -0.70264363 15.702262 -3.6090465 -15.609347 5.4315953 -2.5694017 -17.715591 -11.105488 -0.34793755 -10.936276 0.92657673 -0.435075 18.023046 0.002253972 -9.665105 3.5054972 0.031932075 -1.7312977 7.7337875 13.841584 -1.2045956 -1.154218 7.6314163 -3.8197818 -2.0747037 -7.4791083 9.582045 15.632883 -6.061207 -1.837618 -7.729833 2.9940085 -1.0095391 -1.672387 9.406981 10.751205 -8.647555 8.93991 0.5437037 5.974007 9.152815 -5.537917 6.0022254 -4.3698153 -0.14609882 9.421171 -8.894871 -5.188738 17.350893 -6.670195 -2.4113557 6.3902326 4.331981 4.6701393 -3.8048937 -7.749935 3.592747 -10.367364 1.0094434 4.22609 -4.4665 -9.698401 15.053457 5.031807 7.8578944 -4.684653 -2.730094 -0.12312183 8.60649 1.185026 -6.8593082 4.5623097 -6.3532186 15.570866 -4.727932 2.23039 -3.4159427 -4.1324387 3.7389686 -3.9138057 3.9735153 5.01389 5.2753887 -5.0850577 -7.2107444 1.3205607 -14.214438 -10.166445 0.10873269 9.752722 7.3027573 -5.62175 -16.069746 -1.8428874 9.009993 -9.835739 4.7970285 1.2624743 -3.0428207 13.63837 -8.238655 -0.13338512 -0.63802195 8.4853325 10.936895 4.2510643 3.1557713 -3.7363474 -4.2703767 12.864574 -19.831562 14.957115 5.89191 -4.422121 11.442772 2.0704665 3.3836958 -11.827547 8.178723 15.291375 7.1641865 3.2657955 1.1316302 12.231281 13.867213 -5.379645 -0.76100534 -0.724981 4.5815463 8.525288 -11.588771 -6.9150786 7.424037 -9.996397 -2.3410406 -0.84176236 -1.3574696 -12.036587 3.1371124 6.0530605 -0.49629262 8.504768 6.712978 12.000114 -9.610766 -11.254476 3.241186 -4.3210983 -6.460725 -9.939137 1.1133039 18.316404 8.289167 -15.267556 -5.0266857 5.627139 10.490343 2.4396906 4.614759 -4.9251394 -4.9635243 1.0878656 11.430268 -3.5348406 2.6245408 -5.0203214 4.399472 -15.062969 -2.504927 2.5456553 -0.7423496 -8.068557 1.4443436 2.6496818 0.5450187 9.330689 3.9695358 4.3298497 -3.1071446 6.177702 -1.6119826 12.1741295 -0.96432227 1.1091446 5.485488 1.0652595 -2.1573162 5.380974 14.613574 4.1308584 4.268076 8.09658 1.3519672 6.3650784 8.977982 0.46755528 -2.6356037 -7.786916 -11.866236 1.0927103 5.752859 0.71922374 -1.1526357 2.3836024 1.9964035 6.074925 -9.210444 -7.486169 1.5547649 -0.73013437 -10.200253 -2.1113694 3.5551782 4.4201612 6.8981824 3.7932942 4.9421644 4.7446537 -2.1902792 -0.15799204 4.538165 3.6621163 0.5856058 -5.6585298 -11.424538 -5.3638754 0.94015324 -9.152232 2.9006298 -3.9422662 -4.0449696 -0.056237027 4.9236526 -6.0985155 -8.052161 2.2753422 3.767988 -5.8370156 -0.96240133 0.504602 10.575703 3.9173672 -7.648799 1.5542743 1.0691186 -9.53325 0.15140489 -3.671323 0.5218823 -6.810468 -5.5500402 -0.829646 0.7313815 5.742279 -1.2124648 1.5571712 -4.579366 -1.094286 13.749157 11.1205845 -0.5929686 -0.8050845 1.8337216 -1.4009805 -2.072331 -14.927336 -5.770064 -1.2519577 5.139868 1.0508208 -9.446604 -9.552883 -3.0994978 12.8580885 4.541944 7.6573067 -1.6049297 19.74833 4.574578 -4.0484743 -19.165167 2.7573912 -5.2843404 2.4114459 9.814391	1,3-diacetylvilasinin is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a member of furans, a pentacyclic triterpenoid, a secondary alcohol and a limonoid.
6992007	1.9264303 3.333823 -0.018825963 -5.911421 -0.7143774 -7.4991646 -3.5574074 3.4325898 -4.370989 4.609229 4.652191 -7.69882 0.9491805 -3.2856264 -1.7551248 -5.3696632 -3.8138075 -1.2389505 -5.694037 0.9725512 -6.181689 -3.8657312 -5.704888 -4.7989845 -2.5163486 3.8459525 0.9358058 3.365335 -2.6358368 -5.458503 -0.6732669 -4.727303 -1.3207551 3.6250925 4.757164 -0.23461914 -3.026716 3.7953095 0.3000654 6.8820815 -4.8215694 -3.8615344 -1.3945782 -0.2548589 -5.4076085 0.25946656 -0.6077796 0.64136845 -4.534625 3.6905828 5.8506527 -0.32237533 2.500223 2.9661026 4.569373 -0.44044778 2.4527268 -0.69750404 -4.090729 -1.5003703 1.391785 -3.0573802 2.5931034 2.6605206 -1.7389519 4.3793297 3.3747814 0.9199625 0.027723216 0.3182975 2.5162156 3.7104044 -7.3026285 -1.599695 -4.8051767 -1.228601 -1.5601714 -1.5679172 -0.36717764 6.062485 -4.4230638 -2.9638376 -4.4877687 4.2525344 1.6399386 -3.9844074 0.6865969 3.8564184 2.521843 3.4916687 -1.7694342 1.0860764 -2.4089465 0.53562856 -3.1424422 2.335039 0.13030134 -1.3665498 -2.0666354 0.96063703 4.5570254 0.29440752 -4.416984 -2.234949 -1.5989426 -2.20652 0.92015845 -1.5390227 -0.42505056 2.6677046 -2.323305 -1.7403549 -3.1686478 2.4286828 5.527729 -1.459424 4.6043067 -0.42375827 3.0603511 3.7862267 5.588889 -1.9869467 -2.9239948 0.7593242 -1.2492977 -5.198827 6.632742 6.9473944 1.4881866 -0.021458242 7.9397025 -1.3662089 -2.469177 3.5247548 2.512953 -0.63566136 0.9981875 0.58624256 9.127844 -2.16907 -1.3798627 -1.9135917 1.8338274 3.4238653 4.555345 -5.9098797 0.15166754 4.230844 -3.5252986 1.0137572 -0.18569493 1.1491956 -4.831682 -1.4869516 1.4329622 -0.19000478 6.578647 2.9008763 3.637995 0.2965586 -5.132871 1.2415755 0.015954256 -6.3697033 2.570966 -5.293185 4.953 3.1872466 -3.5861514 0.3867767 -2.0829399 4.1163445 -0.15968253 1.2262555 0.5582018 -3.7010016 4.183109 4.631082 -4.4835095 -11.573875 4.3193383 0.20808774 -2.5874112 -0.524824 2.788583 -0.7415249 -2.7911851 0.9767536 4.873796 5.424854 6.9432497 8.515298 -1.0685706 -0.12948866 -5.559802 1.0184393 2.2542286 2.104561 1.910523 -1.4038358 -4.9016185 -2.1227653 2.796955 5.723918 -2.1462588 -3.0645254 3.2741663 3.9827237 4.1293745 4.792415 -2.0010102 0.28778625 -0.17000729 -1.7666715 1.855202 0.8834507 -3.8406827 -0.3466518 3.041771 0.62849224 1.0832988 -1.7811491 -3.6215367 2.392881 -7.9491615 -0.29727316 -1.7453353 -2.1376834 -5.646587 3.9391596 -2.5328631 2.0609045 -5.3714056 -1.2998929 4.9064894 1.1373384 6.11202 -2.440244 2.1479826 1.2029827 2.9550376 2.7930493 -0.5636642 -0.9042145 1.185511 -3.0361695 -0.4447525 1.8415892 -1.8066577 1.6336802 4.70794 1.0881838 -0.9416704 6.540569 -0.3334974 2.5094051 2.804674 -5.5283337 1.3232113 -0.5871024 2.6677365 -2.7173865 0.4966176 -1.6767544 2.7869377 2.7180417 0.46130455 3.099898 5.007097 -0.7918279 -3.041123 0.29426754 3.742441 3.281162 3.9865708 -1.2902 3.9480925 -0.07729161 -1.7189202 -1.0930289 -0.74791 -3.6921623 -3.4247692 -1.9156736 6.920568 -1.5952979 0.42307165 -0.57201105 1.1561619 -1.5499225 9.230205 0.5268491 2.865929 -4.758339 -2.0102856 -5.999454 -1.5580453 0.9356661 5.025531 2.3101225	D-octopine dizwitterion is a D-alpha-amino acid zwitterion that is D-octopine in which both carboxy groups are anionic and the secondary amino and guanidine imino functions are protonated. It is a conjugate acid of a D-octopine(1-). It is a tautomer of a D-octopine.
21142052	1.058375 6.2886295 -4.3064504 -1.5434074 -1.6616846 -5.267883 -4.849493 1.2423373 -0.5040324 1.0656579 6.2115736 -5.6156754 0.52273285 13.137026 4.1729856 -1.1660224 7.3911715 -0.1845157 -10.222935 4.9329567 -1.845778 -4.5170035 -0.2870175 -3.7720351 -1.2003073 -0.76938295 0.015249044 10.239754 -1.5817935 -2.6676724 0.680127 -1.2677705 4.4197717 5.3273735 2.4475932 4.6787224 1.8785183 1.8237169 -0.67305934 -2.7563715 -0.5874511 3.295908 1.3212245 -7.704797 0.8827805 -5.194228 7.615875 -5.665342 2.5824525 3.8371413 5.6973724 -1.8037814 3.9165256 4.6272216 -1.1220114 2.252489 -3.7836344 -4.5511026 -4.3336797 -1.0864916 0.03557788 -1.4829233 -3.4976032 4.053479 -1.0782769 -1.4213172 0.24459797 5.077814 -0.96095806 2.52921 1.5433776 0.6672456 -1.9775227 -0.9660394 0.25409812 -3.6241748 -6.1094646 9.333792 7.6864734 7.468539 0.74246204 -4.083986 1.0671022 0.9900934 -0.94076544 -2.400133 -1.1371787 -6.265139 8.334448 -3.3504446 -2.7198083 -4.715581 0.546916 0.48942882 -0.02407609 3.902908 1.197405 2.3843277 -3.3829775 -0.55683136 -0.63698477 -10.16626 -6.8793445 -2.458821 4.161539 2.9861505 -0.11687504 -5.465222 2.5728984 -1.7123471 -2.6649144 -1.9477767 -4.027329 -2.9677012 6.195078 -4.4843383 2.1707873 -1.5881947 1.7344133 5.5094533 3.6159346 0.8231587 -3.6470096 -2.3171816 8.629115 -8.646133 6.697149 1.1361271 -3.6216733 3.6715827 4.0322433 1.2943205 -8.67102 1.7436668 9.742238 3.9647386 -0.93884414 -1.6872623 1.9052528 9.350227 -3.3264604 -1.8401855 -3.6699822 5.1461782 8.067797 -5.595442 -2.2572863 1.4619825 -6.464514 1.3412544 7.038997 -4.0944133 -15.326811 3.5939627 -2.0515003 -0.39031374 4.865248 0.6088268 0.24976762 -9.158155 -4.396354 1.6575837 -2.5357108 -3.637442 5.3550467 -2.0570054 9.454185 7.3521376 -3.395716 -5.2490544 -1.4744563 1.202782 5.76017 -1.1725675 0.46266776 -3.0851371 2.9078925 2.2059298 -3.3098102 2.6049986 4.874398 -0.2009986 -7.169483 -3.5068138 2.4251158 -2.179324 -6.634739 2.9016664 0.65626925 0.92587346 3.1421359 -0.39790326 0.81346637 -1.4421706 -5.0457873 -1.989625 3.0693011 -3.8335423 -0.18226789 -0.050127827 1.6810774 -7.7580523 2.633879 4.7805395 0.4902095 1.0203489 -0.773341 -2.8357944 5.8559732 2.3573759 -1.3228846 6.3952994 0.6093801 -1.671311 2.9191751 0.6563946 0.6906985 3.4922507 0.03989482 -2.822832 2.8895192 -8.62452 -4.8491974 -0.34168875 -5.8841505 -2.7457104 7.0008025 -3.0414484 2.0269322 -3.9669173 5.2994795 8.49511 3.398181 -1.7781867 -1.8109772 -0.60572726 -3.2438705 -0.60239494 0.9847843 -3.4050725 -0.76536787 -6.0486507 -5.6683016 -0.8763858 0.0986065 -1.7095386 3.443132 0.25239635 -2.3971953 -0.27841592 0.21852574 6.283879 3.8111 -1.3443913 -2.8990088 -0.2999297 4.6416554 -5.226324 0.48680508 -4.7715187 -2.2902896 -4.3828974 -4.8869247 2.9087343 -7.0377407 0.85431504 -0.6538882 0.39613804 0.038257085 4.728687 3.7835674 -2.5272756 2.9884279 8.159733 7.205125 -3.6153202 4.9312773 5.7896194 1.3603587 -1.5128818 -12.048409 -6.1826005 -7.6306453 7.756284 5.122196 -5.574758 2.3206818 0.11887945 7.445616 -0.266871 0.585313 0.8927802 8.350539 -2.331274 0.94458807 -6.5180826 2.1634443 -0.8246136 -0.129613 5.569586	(2S)-5-hydroxy-7-methoxy-6,8-dimethylflavanone is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and methyl groups at positions 6 and 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a monohydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone.
5311066	2.613678 5.827663 -2.2573307 -1.2640076 -6.888717 -8.155355 -5.200244 -0.9299588 4.4427223 10.854251 8.065507 -5.4439025 -4.1472664 10.19344 4.306812 -0.37379062 13.018254 -2.6860154 -15.140623 5.7474427 -4.968276 -16.373652 -9.761401 2.027291 -7.2940326 2.4452677 -0.3736437 14.350966 0.78403807 -8.791255 -0.11913362 -1.8297106 -0.82843065 7.095518 10.338819 1.3567904 -2.4520516 7.0365577 -5.114814 -1.5642302 -5.5576644 5.715893 11.72533 -5.955072 -1.4720764 -3.5029252 1.2862813 -1.3246626 -2.9869013 6.6725307 7.591137 -6.6866174 8.46752 0.53089684 3.8344564 8.70179 -2.5119889 5.8390007 -3.1674047 -1.1991441 9.859506 -5.8898005 -3.8140776 11.331428 -5.010743 -4.16058 6.179277 6.8029995 1.4072229 -3.7515543 -5.9624414 2.332676 -8.879422 1.1420208 6.60417 -4.429546 -2.3670588 9.289455 4.3500566 5.437095 -2.4133053 -2.868563 -1.0340139 7.6482143 2.0628016 -7.431069 5.8465524 -3.6640117 11.815586 -3.8048708 5.046349 -1.2016662 -2.2878172 0.7369125 -3.2728767 7.37866 2.0127282 2.4897108 -5.4095883 -5.5308557 0.55424464 -10.137944 -9.552196 -1.9210182 8.926403 4.7200227 -5.2200723 -8.488104 -4.6002126 9.118642 -10.210625 1.8846302 3.5438893 -1.785788 10.940667 -5.10482 -1.9015371 -1.4601824 5.785596 7.963352 2.9294229 2.510198 -6.335091 -2.1202984 10.044775 -13.377584 10.353502 5.950066 -5.4085655 11.420988 3.611219 3.8126383 -10.6800165 4.779346 12.772363 4.7173944 5.6838574 2.970175 9.752076 10.067899 -5.145908 -1.1672586 -0.8205247 4.8567495 4.7599144 -7.529317 -8.18159 5.194866 -5.99497 -1.8624393 -1.7857502 -3.318313 -9.842059 1.1443064 3.8002343 -1.2904109 8.53814 5.2935734 6.399273 -4.764928 -6.3189726 1.8049716 -7.0271797 -4.4633102 -8.392812 -1.5181141 13.520405 3.7222633 -13.021424 -3.7656724 2.2996516 6.0705633 3.0219412 0.14594376 -2.2369525 -4.5009723 3.8223825 9.790141 -2.04892 3.5035956 -3.514854 5.2853804 -11.292019 -0.93836176 4.749849 1.2062676 -8.50213 4.610114 2.9252214 1.9867319 8.349926 5.0906606 3.7261057 -4.347892 4.2719784 1.3251902 11.540503 1.2092273 1.1742305 2.8092425 1.432753 -1.636976 4.2889123 9.479477 4.9794345 4.9111986 5.818883 -1.8809471 3.6261272 6.566358 0.08106679 2.0605345 -4.9812036 -8.594635 4.633751 1.1060083 -1.1918365 -0.87749094 -0.19194895 0.90677655 4.357139 -7.698712 -3.8928568 1.9445882 -2.7910533 -6.9489303 -0.3069817 2.6023183 2.4796894 3.9070213 2.8854022 3.3161256 4.0605536 -3.1367397 0.6024656 2.4236867 4.2186136 -0.17345327 -4.7982388 -11.954274 -3.6709707 0.9167319 -7.0238285 4.1747427 -5.005729 -5.7471247 0.05319099 4.207023 -4.8598695 -6.661395 3.9840817 1.582252 -4.196475 1.809295 0.65842 6.5464544 4.477706 -1.9625561 1.5765786 1.2305154 -7.292204 -0.1745238 -3.517984 2.4523282 -4.525001 -6.118392 1.843638 -2.831687 3.8186858 -3.5207365 0.797272 -0.59378374 -4.4690566 7.2483654 11.749291 0.08246729 -1.1548938 1.4225868 -2.2588024 -4.7077193 -10.0871 -3.8167465 -0.004377678 4.6308136 2.3765543 -6.96713 -12.029543 1.3930238 10.105418 4.879164 3.4379914 -3.48515 16.571747 1.6007819 -3.877348 -11.972102 5.508642 -2.1496496 3.149752 6.915295	Desonide is triamcinolone acetonide with hydrogen instead of the fluorine substituent at position 9. A corticosteroid anti-inflammatory, it is used topically as a cream, ointment or lotion for the treatment of various skin disorders. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a corticosteroid, a cyclic ketal, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone.
44602442	4.0842123 6.5139546 -5.0863647 0.048210293 -3.2166936 -3.1226525 -7.238276 1.5471637 1.935506 6.73975 1.0910798 -2.7787814 0.52184105 13.455425 1.9415634 -0.77708274 7.5922227 -1.7471926 -7.1720643 5.867785 -4.0423207 -6.4378695 -6.9196634 -1.0910583 -4.162935 0.91840076 0.83995104 8.5653515 0.82502353 -2.590516 1.638955 -2.2424886 0.32694644 4.4574685 6.9337535 -0.4255704 2.026041 2.6450975 -2.9951181 -0.6906891 -2.5716462 2.47686 7.7074876 -0.98763275 0.21808146 -6.489961 2.7709873 -3.9881585 -0.10686849 3.9616544 6.291155 -3.3482933 4.839224 1.2372801 3.0332737 2.9243472 -1.0352544 0.86779904 -0.78167033 1.4718076 3.7865167 -3.4853008 -4.3309035 5.507512 -1.1438653 -0.46644583 1.2896129 5.8484383 0.15693575 -1.3299243 1.4663856 1.5380734 -1.5767906 -2.9223666 3.1392994 -2.7788801 -3.579705 7.1320868 6.3075366 5.169147 -2.7842224 -1.1979419 3.6676583 4.6402063 1.1590967 -3.621936 2.8748412 -4.255816 9.224786 -5.0726814 -0.48673698 1.012425 -1.0376147 1.6125333 -3.506451 1.2780013 0.6466417 1.2640922 -2.9100585 -1.5058805 1.1127445 -7.4103837 -7.188883 0.4080236 5.1016765 1.6838228 -1.5187618 -3.070893 -0.9160768 -0.57281476 -2.3277028 1.2061472 1.2035978 -0.79180866 4.7946987 -4.20721 -0.19094545 -1.3360008 6.3658266 3.818726 2.3311653 0.5319941 -2.195597 -3.7603345 5.060179 -6.882853 6.341624 0.6114828 -3.1733623 5.576295 3.9648452 2.9803672 -7.596318 1.0348759 9.786073 2.3925803 2.693009 2.6550157 3.6307821 7.856077 -1.3267472 -2.3331478 -1.5866721 3.6847248 3.551664 -2.926123 -1.8134235 3.163715 -6.522936 0.05454934 0.22666802 -2.867876 -8.686187 3.300572 2.412559 -2.8762696 5.407166 3.0872207 0.91850567 -3.8270772 -4.8148828 2.175755 -3.8167372 -2.618812 -1.8301636 -1.1582241 5.240967 2.7960687 -3.8505301 -3.1158175 -1.4311421 2.3135424 3.1691573 0.5564797 -0.3539241 -1.4122071 0.14665037 5.319971 1.82889 4.602872 1.8429556 3.5845668 -3.7866924 -2.3904011 2.4352207 -3.7029886 -5.1876364 0.80601835 2.5129013 1.9068218 3.965281 2.6233654 0.37379593 -0.28825137 -2.3127737 0.9770343 2.2776058 -1.7414477 2.0922701 3.4121737 2.2969954 -5.7494116 2.7825308 5.2842345 0.9925384 1.3871677 1.5583494 -4.645017 3.5538073 3.34366 2.5256495 2.0943892 -0.72756016 -2.4404724 -1.0481855 2.770031 -0.050414458 -2.2476385 0.21864939 -3.762093 1.3465602 -3.9267063 -2.0692728 2.10827 -3.38249 -5.3136697 -1.3679025 -1.9583423 -0.3095994 -0.29360148 2.622686 1.1881754 7.0163574 -2.675237 2.1017528 1.7735382 2.7748737 0.61550397 -0.12592348 -4.873235 -3.663606 -5.304079 -4.8505383 -0.18659794 -0.70067036 -1.832467 1.9802275 0.9872701 -2.2758434 -5.500544 2.034846 5.5051947 -0.50146824 2.3621254 2.0218983 2.6922972 5.955536 -4.881285 -0.15334366 -0.4871105 -4.548929 1.0217781 -4.1624064 -2.8306146 -8.46511 -2.7034369 1.9007918 -1.8425509 1.2731043 2.7959058 -0.98727787 0.27172643 -1.6121925 5.0156116 1.8294246 -4.8784122 2.2117612 2.8321567 0.46322232 -3.070451 -9.798266 -1.8163826 -2.0594163 3.4224494 2.0707595 -6.609422 -6.6675 -0.41862577 3.9857461 2.72181 -1.48023 -1.1848477 8.669504 0.77669823 -1.4993632 -8.582064 4.1986866 -3.4391825 -1.7318565 5.5409584	Deacetyllaurenobiolide is a germacranolide derived from laurenobiolide by deacetylation. It has a role as an allergen and a metabolite. It derives from a laurenobiolide.
11871584	2.6191778 7.457116 -1.6512582 -1.8924834 -1.5536424 -7.404697 -9.126734 -1.7161251 -0.5122212 2.4382458 3.4454856 -2.671915 0.26978612 11.95538 3.8806682 0.7589837 8.230435 1.1433704 -8.579727 8.166668 -4.181689 -3.7303226 -5.020364 -5.870407 -3.880521 -2.0389392 -1.6027355 9.540399 -0.84525526 -2.8494132 0.1965129 -1.5998113 2.1936316 5.2498913 6.636979 0.49771276 0.08582424 5.9457774 -1.0163344 -2.2148392 -3.0390718 3.2723022 4.22672 -2.9923916 2.5813017 -6.5570602 4.1079426 -3.0866582 0.47575247 5.7913985 7.19558 -5.3038077 4.7746043 1.5916458 1.307107 0.051547818 -3.3652525 -1.8300427 -5.080366 2.0051086 -0.79637444 -1.47831 -5.160399 7.803882 -1.0163579 0.35387954 -2.0545363 3.3792558 1.335953 -0.5285943 -2.417488 4.1775236 -3.4478827 -0.8544516 1.3498791 -4.2960377 -8.3407755 10.807311 6.066453 9.145166 -1.7136599 -3.1159353 0.8987854 4.950473 -0.6384829 -6.32319 1.746491 -5.043957 10.802007 -4.0428786 -0.15456286 -1.4642501 -0.68533474 2.6629996 -2.625332 3.5138814 -2.1182888 -0.1629742 -3.0213938 -2.9283638 0.2889744 -8.418413 -8.800068 -3.0709913 7.6504765 3.5311284 -0.2599823 -9.3913765 -2.8267646 4.6284513 -2.9430687 -3.0701308 -1.1492894 0.41578794 11.043536 -7.113752 2.194655 1.1578825 5.2913327 5.0795527 3.1328433 0.5165151 -6.8533034 -2.6990647 10.666793 -12.220121 11.266853 2.4271474 -1.3040493 5.241644 5.1003375 0.51326936 -10.922146 6.303907 10.1143055 5.1279182 1.2894695 -1.8772914 3.535227 10.1102495 -4.299724 -0.36634704 -0.7009438 3.2315307 6.689679 -2.3093789 -2.3635654 4.856928 -6.5980215 3.494868 3.2705 -0.047849458 -12.458162 1.4112608 -0.16486853 -1.8801675 6.3242893 0.99919665 4.242941 -7.3781376 -6.490952 1.6194102 -4.226842 -3.9664237 0.29502007 -3.9777546 10.798003 6.0127683 -6.324522 -1.4466846 -1.3725833 2.3275604 4.599077 0.3296572 0.7676838 -2.240097 1.4516935 4.778425 -2.323828 2.2131217 3.2064075 1.7421056 -6.510092 -2.444765 4.534819 -4.93291 -7.493044 2.455265 0.36768165 1.8471318 7.717279 1.3323455 1.1238451 -2.1100326 -3.9931486 -0.91473097 6.65411 -2.286069 0.83875066 1.5813819 3.1153138 -5.8430333 3.8191493 5.6385765 3.296761 3.9626038 1.8348396 0.42250037 3.3168442 6.2447643 -1.6575289 3.7765918 -0.16747281 -3.0424438 4.447323 2.8065875 -0.40391517 -0.78560364 -2.257168 -1.8553433 4.584193 -8.891181 -2.866984 -1.7677114 -5.9705887 -4.0270667 2.3988504 -3.5643349 3.1807075 -2.3121245 3.01526 4.015625 5.3542852 -1.0327909 0.062777735 1.7448128 0.28644904 2.2309346 -2.1645906 -1.6511827 0.32443747 -6.135798 -5.1980114 0.78212154 -3.740261 -4.361611 3.804421 2.2375646 -3.160367 -1.7753356 4.0436835 3.814015 2.4828691 -0.54945356 -0.2761721 3.4764924 4.151118 -8.311161 1.5883837 -3.0756922 -5.178917 -0.3578269 -7.1358232 -0.07228753 -9.414583 -2.3842282 -2.6355276 -1.065712 4.2852683 3.8728173 1.6504925 -4.2805266 0.69153404 9.948914 10.142652 -5.2399573 2.536361 1.9006934 -2.5625105 -3.7055895 -11.496801 -7.4300437 -5.4223447 6.5538826 2.332798 -6.9270353 -0.54019284 -2.5353844 7.1909204 -0.9156091 0.83726716 0.6511664 11.849517 -2.824215 1.5571119 -6.5843554 2.5770905 -4.0862813 0.33102745 6.127628	Tetrahydroalstonine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of tetrahydroalstonine. The major microspecies at pH 7.3. It is a conjugate acid of a tetrahydroalstonine.
20849089	7.126419 5.9595256 -0.50335115 -4.046094 -4.792142 -9.292627 -4.312818 1.4862657 2.763098 9.37651 5.451569 -7.554122 -2.9799337 9.150731 0.84074354 1.107826 10.238224 -3.952035 -12.040081 6.399219 -8.585527 -11.132986 -8.864117 -3.3429327 -10.005722 4.5972753 3.9742234 15.511578 -0.49573714 -7.908 0.087721735 0.75756836 -1.3306735 8.591104 13.26395 -0.69363844 -2.6508887 6.344267 -6.0811696 1.9016118 -8.236063 0.07208598 9.822039 -0.25405744 -4.344739 -1.7015411 2.5575461 0.44888863 -1.9196973 7.8075953 6.368939 -4.904134 8.010658 -1.378128 5.676189 5.227093 0.39430854 6.542483 -2.2044594 -1.0851094 7.5083175 -8.211687 -2.0606308 12.055399 -4.9060135 -3.6555257 3.6161265 5.8829308 2.5852857 -7.069984 -4.6833844 5.187088 -9.183229 0.8586278 2.6340156 -6.2812066 -6.049244 7.959895 3.1846652 3.914237 -4.333019 -3.5845635 -2.2558084 8.284463 2.456832 -8.168562 6.5374136 -2.5699484 11.585644 -4.500371 4.409321 -0.45837468 -2.9053555 2.0360436 -4.066359 5.0975356 1.0010203 1.3838001 -3.988467 -3.959979 3.1882517 -7.120117 -10.328277 -0.37459487 6.90563 5.1231756 -8.955752 -6.4469028 -5.652497 9.295522 -10.34367 2.3973172 6.500038 -0.5341817 8.52094 -7.71124 -0.20561308 0.9616703 7.82036 8.057788 6.1934657 2.183408 -6.559477 -2.4626765 6.404491 -12.918482 11.526925 5.995014 -7.3453183 7.977952 4.568183 2.3960865 -10.798409 4.066714 10.2348585 1.5685897 6.9951005 2.8012898 10.723457 8.220204 -7.1521916 1.5547082 1.7870047 5.1364717 4.5477347 -4.4523873 -7.843804 7.921807 -6.590062 1.2890892 -1.0040153 -0.9145056 -9.032059 1.0612913 4.219998 -2.3539407 10.007133 6.110316 9.220568 -3.5915353 -12.004195 1.3064632 -7.4419246 -5.0126886 -11.489184 -3.8009393 12.21266 4.412425 -8.779895 -2.7788477 -0.51644707 5.545486 1.9658822 2.846341 -3.0750437 -3.3459842 3.3898408 12.05907 -2.4899895 0.7015244 -2.2388144 5.8019905 -7.684634 1.660611 4.876142 -0.044356126 -0.590598 -2.8825228 3.992894 5.1838007 8.86221 9.08726 4.169905 -6.200873 1.5213208 4.902039 6.376298 2.4808536 3.1195621 4.51272 3.517407 2.2113497 7.125828 8.808249 5.3678703 3.6857877 3.4986796 -0.43637216 2.9715607 7.236752 1.5269564 -1.9166542 -7.931157 -6.2071824 0.6532576 3.714168 0.4696494 -4.103936 -0.12954757 -1.6386116 3.2866406 -7.255234 -4.0298367 3.045368 -1.849645 -8.970785 -6.6020455 1.8617386 -0.8748928 6.058774 2.1250339 -0.95743394 2.223706 1.2457643 1.7821537 3.4504197 7.8150725 0.23022859 -1.5927303 -8.163971 -6.0823936 -1.1008332 -4.400204 2.3863738 -2.5564017 -0.5405439 -1.92169 4.3926253 -2.7613654 -6.5783815 5.47208 1.3857397 -4.826686 4.2046075 1.4838117 8.809139 6.1672506 -6.0318007 -1.7588274 3.716247 -5.458129 0.17796886 -2.8871403 1.0622689 -3.3313565 -2.6508813 2.366822 -3.1655238 6.89945 -1.8083225 -2.6302989 -1.5634359 -1.0789133 5.0915303 10.792781 1.8214792 0.06565529 -4.07029 -2.445612 -5.8905783 -6.803198 -3.7974825 2.1169624 -0.86105204 2.2134855 -9.599769 -11.724088 -3.7890084 10.528361 3.3767757 3.8420537 -2.915407 15.537561 -0.43942147 -4.7018027 -14.317761 1.7748808 -2.3676233 4.701095 5.3653936	Ursocholate is a cholanic acid anion that is the conjugate base of ursocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ursocholic acid.
25010768	-0.03647981 1.7484671 -0.2234664 -2.7353885 1.5952741 -4.1549897 -0.848734 2.129327 -2.8573856 1.8620901 2.018423 -5.7261243 0.4166621 -0.42925727 -0.723523 -1.3633989 -0.9501809 -0.22272284 -5.874107 2.063118 -3.9303503 -3.1079733 -1.9883044 -6.698775 -1.4170775 4.455623 0.20203021 3.9041991 -3.0530818 -4.183045 -0.45163858 -1.734045 0.7360746 4.7906375 3.5188649 2.6997626 -4.2763543 5.7618847 0.23770063 4.7553067 -0.9463566 -2.635419 -0.0888807 0.92900413 -5.35488 -0.15020034 -0.56201196 1.2380968 -1.1221853 3.1201131 2.815387 0.6364657 1.5189447 2.8771434 3.311027 -2.2056224 1.2101381 0.22385469 0.19340926 -2.1942947 -2.1338055 -5.4440074 2.688357 7.3504076 -0.87771904 1.2051837 0.017228335 1.2472146 -1.1430674 0.33622 0.6789992 1.003241 -3.2547064 1.273063 -1.7080963 -0.4085532 -1.3964263 0.77203435 -0.24531147 1.338227 -4.529225 -0.43354255 -0.39080596 3.9802246 1.6920975 -1.9285405 -0.24588579 1.8568311 3.6700964 -0.9670388 -0.3313352 2.820788 1.4846339 1.6315713 -0.29341754 -0.31771973 -0.28121266 -1.2480421 0.7925278 2.876232 2.062996 3.173988 -1.0126524 -0.33890596 -2.8333914 0.57097197 0.35895514 1.6679806 0.22048979 3.8272831 -1.8489184 0.45641428 -4.4290266 -0.42725456 -0.705114 -1.975033 1.0814452 2.0022802 3.4155047 4.416142 2.460445 2.562799 -3.4797544 -0.630779 1.2338382 -4.4272304 4.910869 4.2525735 -0.8447951 0.90710694 5.538194 -1.1224838 -2.1076171 3.41581 2.6060565 -0.8752822 0.08644091 1.541888 7.0985174 -0.107650205 -2.0826561 0.5355765 0.92420864 3.7439222 6.6868134 -5.5873218 -2.8287745 5.034189 -3.8509107 1.3392518 0.90539503 -0.30476433 -3.2752542 1.7889786 -1.6970495 1.1568326 2.5013418 4.2740784 5.3811707 -1.1584098 -5.252474 1.1057051 -1.9433161 -4.0202913 2.0011542 -1.4926951 4.3750906 4.855203 -2.2182808 1.931625 -0.039602235 3.0832703 -0.10986985 0.55397534 -0.3863314 -1.3967924 8.150163 3.23872 -5.90619 -7.1202455 2.4412074 -1.1043503 -2.8116102 0.08084598 4.5151086 3.256835 -2.4613998 -1.7322204 3.35475 3.789445 3.4203193 4.8160024 -0.048115365 -2.7379477 -1.643082 1.4661946 -0.40711316 2.2259111 2.965938 -1.2852808 -4.143768 -1.4580203 1.2185555 1.87587 -0.46200928 -2.7152457 1.6389612 0.09055817 1.9360723 0.52110523 -1.4012263 0.44602636 1.3302236 -2.2565672 2.1791651 0.95182955 -4.235482 -0.013856202 3.9968789 -1.1336507 -1.9792229 2.625149 -2.6100712 2.6051867 -9.37388 0.8043754 -2.894229 0.17619613 -3.7052486 3.8009267 0.548045 2.7483428 -3.9411144 -2.4390914 0.46717665 0.98822725 4.08286 -0.050697077 -0.5679137 0.07071202 0.60654604 -0.2183844 1.9223242 -0.91251993 0.5553856 -0.91334844 1.6653582 -2.4479306 -2.6810195 1.9053942 3.4224825 0.15486926 -1.2047822 1.7858313 -0.59392095 -0.29683918 4.0803356 -5.201608 -1.7292049 -0.62551326 0.9031508 -3.2395222 -2.0517232 -2.595183 2.6011953 0.6504947 3.731532 -1.3196188 4.9017334 -1.4481392 -2.4933708 -1.5782869 2.797935 3.230547 2.6400294 2.0378582 -1.3104415 -1.8074337 1.1625657 -3.4725332 -3.2700078 -1.994565 -1.1525896 0.2855774 4.422125 0.5654245 1.1555259 0.73760283 3.0413935 1.4747785 6.3373423 0.17336178 2.7228925 -1.4141256 0.10147585 -4.1214414 1.692782 0.4840291 2.9112508 1.6686141	Tetrahomomethionine is a sulfur-containing amino acid consisting of 2-aminooctanoic acid having a methylthio substituent at the 8-position. It is a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide. It is a tautomer of a tetrahomomethionine zwitterion.
442759	-0.8819613 4.225101 -4.340446 -2.9567688 -0.8459538 -4.6489305 -3.3953202 2.445353 0.7859154 0.2016446 6.7597847 -7.1912794 1.1897029 10.281635 4.6003413 -0.77543074 5.6980777 2.095163 -10.322165 2.7673423 -1.454978 -5.797246 1.951746 -3.624703 2.5049748 -1.6619432 -0.22385374 8.199187 -2.1711576 -3.8910866 -1.1032131 0.17874399 3.0915585 3.9223442 0.91925144 4.9572587 -0.01578544 1.354789 0.8727408 -1.780131 0.51123726 0.9076475 0.2867428 -8.295702 0.82061684 -1.7978355 7.475677 -3.8752735 2.0935988 4.906371 5.3549027 0.090085536 2.1092465 4.992426 -2.902801 2.0334435 -5.720327 -5.139884 -2.513984 -1.1808461 -3.121197 -0.53746444 -2.283535 0.12058948 -3.1314752 -0.12853618 1.2558578 4.94493 -3.3514204 6.5559993 3.7240474 -0.97377026 -0.45193505 -1.0762565 -1.7960644 -4.879065 -6.159705 8.455548 9.575206 9.296146 0.4146118 -4.334183 0.41351348 1.0571306 -1.1530933 -0.52904767 -0.1836583 -4.133909 7.6823993 -3.9616861 -1.5471833 -4.562159 -1.5674263 0.7147625 0.9921482 3.2683544 1.9070505 1.1826953 -4.8202085 0.6777168 -1.3240803 -7.930003 -8.126995 -1.765256 6.593871 -0.12033479 -1.1264341 -3.2924297 1.1837261 -2.0049734 -4.0642056 -3.0980642 -2.0588188 -1.2437532 6.3339896 -2.6549535 1.8401353 -2.270132 1.8517358 6.372834 4.051273 0.045254264 -6.0752378 -2.7414148 7.736931 -4.881193 5.509107 2.9083843 -2.8237543 2.3831103 3.516619 1.0653343 -8.001278 -0.92744756 9.28489 5.05428 -0.6187972 -3.004095 3.3648674 9.0487995 -3.768402 -2.3359237 -4.1541605 4.05194 8.038951 -5.0911956 -3.5094657 0.61813 -6.4840164 0.7694712 8.662179 -3.5574274 -15.525372 3.3802826 -2.1024222 0.9293723 5.7036834 1.3800318 -3.330967 -7.0968924 -1.0790166 1.6454098 -3.485592 -1.740077 6.2635217 -4.4342213 9.967362 4.4821568 -1.8327746 -5.3357215 -1.5191804 0.15314536 5.578164 -2.840327 0.2589336 -1.9882327 4.1303024 0.59883744 -2.4051623 4.3782063 4.5279837 -1.9882046 -7.0279436 -3.7333307 2.1607594 -2.4377422 -6.684469 5.3484983 -1.0264877 0.41092634 2.9253087 1.1093986 1.1480043 -0.9847176 -7.552846 -1.9804759 3.2821631 -3.4764585 -1.1421452 -0.80477697 1.2956496 -9.1955595 2.1424656 3.1987321 0.24621154 1.1730691 -0.61589324 -3.8650186 5.589528 0.8281445 -0.39532697 8.956761 0.57307106 1.777544 3.1112597 -0.43700665 -0.48814318 4.6252427 -0.10086041 -3.2911234 1.4490681 -7.087123 -3.6544054 -0.49591607 -5.7409825 -1.7008878 6.8906937 -3.709399 2.150812 -6.2271147 5.0192385 8.517286 2.6515214 -2.3158512 -3.639084 -0.32329097 -2.752998 -0.23577897 2.1126332 -3.646739 -0.83801687 -7.4517627 -6.139615 0.040744115 1.0719438 -3.9039416 3.5559897 -0.44027478 -1.7376724 0.86909175 1.7235061 5.9404364 3.331479 -0.56779546 -2.160622 -1.3237257 2.7654715 -4.7616043 1.9407312 -5.1688232 0.49409842 -6.1953516 -5.9688773 3.501817 -5.229367 0.71586686 2.026346 1.4827167 0.037634067 3.7009964 3.5561135 -1.0436277 0.33641252 9.82965 7.9013815 -2.0816295 4.9248343 4.2830696 1.979511 -2.2530484 -9.863043 -7.092965 -5.3382726 6.4280124 6.068925 -5.9720225 2.3116004 0.013542324 7.133274 1.6494175 -0.66978556 0.99889797 6.6045327 -2.0824041 1.3464503 -5.6808734 4.1113763 -0.5245191 1.615314 5.099716	2-hydroxychrysophanol is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by a methyl substituent at C-3 and by hydroxy groups at C-1, C-2 and C-8. It derives from a chrysophanol.
129011102	3.2671444 7.6376095 0.9473751 -2.3150578 -2.942275 -14.364851 -4.8057337 -1.5907964 5.8717613 5.533854 7.0384407 -7.8961763 -5.586148 14.066318 4.4231043 0.15326993 9.762106 -3.8833718 -16.567488 11.312418 -7.4439354 -10.391889 -8.4882965 -6.087239 -9.067674 3.2054112 0.5866271 14.478549 1.1975547 -4.2416043 2.5088766 0.81517756 3.5731504 8.774501 14.072283 0.18501167 -1.3247982 6.6376 -0.43873924 -0.15389761 -9.489571 4.5740037 5.232546 -2.2871575 1.5876822 -4.363294 4.586743 -2.5595944 -1.6148359 11.756747 8.23199 -4.8526883 7.27255 0.91985244 7.586781 6.0694 -2.8611069 5.65727 -4.781788 0.3849985 2.9153647 -6.157738 -4.68342 8.467906 -4.3041906 -2.5162973 2.5664635 4.7722955 1.2104131 -4.4938154 -2.046671 4.4505954 -5.5046434 0.82474494 2.3067448 -8.3884535 -12.13577 13.870634 5.4149504 6.275332 -5.376651 -8.070934 -3.3107142 5.2252135 4.469122 -7.008359 4.1864133 -2.63854 12.67863 -5.1286826 1.6732907 -4.8263764 -3.43363 3.2513566 -1.6242629 1.8261172 2.9618096 1.7469482 -2.8395894 -3.3983054 5.053151 -10.979763 -13.077588 -0.79374325 9.546946 5.590894 -5.7309084 -8.270372 -2.544316 6.6708016 -8.451926 2.7509003 5.091629 -1.4031237 13.881136 -10.039627 -0.2296615 1.6879398 8.806322 8.355019 7.374856 2.3052504 -7.5805035 -4.707128 10.038949 -17.033957 14.21255 7.246173 -10.576937 8.377238 2.179892 3.0748243 -14.067526 7.7542953 17.358826 6.906612 6.8708267 -0.061498493 10.980915 11.428797 -8.051768 -0.6730145 1.5605588 5.8528657 11.244792 -7.0282316 -6.5511823 8.959431 -8.100148 2.9904144 4.011096 -0.31176615 -10.667761 2.2911508 1.9158199 2.586795 12.7464 3.951659 10.543482 -7.629492 -14.320263 2.0121543 -7.9403915 -3.4573932 -2.301652 -5.2236667 19.715721 6.3022394 -7.331959 -2.6531692 2.0294826 5.5969753 6.386297 -0.8005529 -1.6105089 -1.8154559 4.079847 10.279734 -3.386065 3.0072532 -2.4717247 4.5896235 -11.534272 -1.759993 5.084931 -4.298249 -1.4890164 -3.509236 1.84426 2.4469597 8.93671 4.832985 5.280996 -0.9551331 -1.7427268 3.88805 5.616295 -1.3228184 1.6111454 2.160913 4.5788975 -1.7485777 6.627901 10.477426 6.076329 3.85487 -0.18388413 1.1738402 2.0353377 8.805709 -1.2167097 0.11768277 -6.2393856 -4.6130295 2.592253 5.912068 -0.86164373 -2.1665041 0.61923164 -1.945278 5.1372194 -9.140912 -5.1007824 3.1627223 -1.9750493 -9.529361 -1.6040628 -0.6591085 1.6601608 2.6182868 0.3209543 3.9322464 4.671406 -0.18589292 -0.6030481 2.9109237 5.323345 0.9243943 -4.7398796 -6.019309 -5.035068 -5.7856708 -5.6734996 0.9443207 -0.24869327 -1.043714 2.9171278 2.0475113 -2.935303 -4.1116514 2.4036582 4.6256394 -1.6490898 5.058972 1.2644893 9.131655 4.7704263 -11.519148 -0.6987385 0.8947423 -8.394155 -1.6662445 -2.739185 1.24029 -7.0811305 -4.719623 1.2357001 0.16715482 7.080631 1.9187578 -0.17924663 -1.8390946 -0.3002359 9.277764 14.932967 2.3957002 1.0660897 -2.6014109 0.34359378 -2.9341817 -9.312418 -8.206095 -2.4879591 2.5946648 4.8863435 -10.011451 -7.329419 -4.207461 12.615821 3.7364156 3.2328606 -3.0292003 17.230331 -1.9494284 0.56806093 -13.097853 -0.04689817 -5.5015965 5.4054832 7.5832286	4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide).
54778	-0.43949422 2.8707912 -2.1608713 -1.6062087 -1.4734899 -0.89714634 -4.152823 1.6991524 -1.3166529 0.78076476 5.447038 -3.7345316 -0.0830034 5.188309 1.894145 -2.281778 4.139155 0.736396 -7.0956635 2.7136264 -2.6844664 -3.3769062 -1.9230746 -2.4095068 -1.6555253 -0.6211406 -1.7289386 5.9251633 -0.19989271 -5.1901593 -0.97370684 -1.2197806 2.7996078 3.3571568 1.719753 2.506658 2.1775825 0.89473933 -0.54029584 -1.204818 -2.799585 0.9135541 5.3469133 -3.595168 -3.2910526 -0.7231733 4.590615 -3.0587122 -0.8438825 0.28281498 4.3139052 -0.87928474 3.2552066 1.9072454 -1.3155768 2.9815931 -2.7135584 -2.165048 -4.106366 -0.47664246 1.1995747 0.07315239 -0.376427 4.9851274 -2.2876499 1.3688928 0.42112815 2.6313393 -1.410672 1.3723109 -1.9535868 2.0313263 -1.9085455 -0.89596117 0.1740233 -0.6850296 -0.35605806 5.296689 4.3746095 4.885605 0.33455676 -1.8965523 1.0390445 2.2315161 -1.7065687 -1.4796517 1.3132068 -2.4095483 6.4971795 -2.0245574 0.5847521 -3.0966272 -0.045135714 0.92648035 -0.6200522 3.24735 -0.91038597 1.808468 -5.196111 0.078052536 -0.41591796 -3.8944538 -4.019639 -0.8924618 3.1013966 1.5024836 0.7985652 -3.5776098 -0.3393753 2.875383 -1.5513601 -1.4738235 -2.4753654 -3.372041 3.5278296 -2.5797596 2.2025752 -0.04179602 1.1561677 4.999962 -0.029189339 -1.0808092 -3.2610552 0.060561772 4.335618 -4.890956 3.4243765 2.3859766 1.2833173 2.3082857 2.9512901 -0.9126999 -6.2047434 3.0573485 5.435487 2.7950528 0.45364168 -1.5937599 2.9931965 4.4042077 -0.59437203 1.1414206 0.51679343 1.7532274 5.2873454 -5.2698817 -4.1574492 3.5515795 -4.2104564 -1.2600466 3.8225098 -3.4348874 -6.7094398 0.92426217 -0.15872721 -0.43117392 2.7767434 0.69175977 0.663957 -5.0489807 -0.38188413 -0.040368468 -4.9261527 -1.8666406 -0.39518762 -2.4622386 9.40764 3.6315112 -3.654162 -2.0549817 -0.07014227 0.40434134 3.9679203 -0.7425824 1.3309549 -3.3791485 1.3009814 -0.56992614 -3.5615652 0.40759143 2.735784 0.5129007 -3.69283 -1.2308451 2.8681407 1.0820538 -5.9926586 4.0189295 -1.4157686 -0.32368338 5.884335 0.54464483 -0.3978123 -2.7076735 -0.65867627 -1.4164808 2.2653613 -1.8995098 -0.31328762 -0.076102786 2.2858098 -5.056945 2.1461735 2.738929 0.84411174 1.1305586 1.9462788 -2.3198514 3.6069062 1.1909808 -0.6105705 4.549941 1.5326904 0.18812242 3.819604 -0.14543769 -1.742134 1.343753 -1.1661998 0.51326215 4.3512774 -6.631075 -3.6657796 -1.9500176 -3.89293 -1.0188576 2.9675262 -3.5314994 1.2596085 -0.74413675 1.5841587 4.765317 1.8380864 -0.651109 -1.0485393 -0.1899086 -0.5048763 0.5968007 -0.68295765 -0.92075324 -0.61957455 -4.7908864 -4.116098 1.5749514 -2.4266312 -1.8533819 3.1169937 1.3143897 -5.15443 -0.31831586 1.7556291 3.552103 2.7988696 -1.4857165 -3.0355563 0.6140264 3.1406622 -2.3014703 0.4320934 -4.6038637 -2.3437243 -0.8429723 -4.903239 2.7860363 -3.6374123 -2.795066 -0.99702173 0.56808364 2.0402532 1.429415 1.8088589 -2.1776936 0.4602236 6.514691 6.823387 -3.059129 1.4117879 4.313648 -2.3377867 -1.933526 -6.466522 -4.199511 -3.3701715 4.1999393 1.7256998 -0.63761425 -0.07196283 0.34859234 3.7161453 1.0137029 2.6339438 1.4904549 5.752435 -1.6115669 1.7825449 -2.7682335 1.5449423 1.6824265 0.28267056 2.723386	Clomazone is a oxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2-chlorobenzyl group at position 2 and two methyl groups at position 4. It has a role as an environmental contaminant, a xenobiotic, a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of monochlorobenzenes and an oxazolidinone.
14282052	-4.5801764 4.000925 -0.7481408 -0.83756214 -0.07797471 -11.18511 -6.668911 1.6620889 0.79162115 2.709961 9.330859 -11.314211 -0.46819198 14.417193 8.561962 -1.436078 5.6021585 -0.23839778 -15.865558 7.8886747 -3.6436787 -6.6166553 -0.0382075 -5.757699 -0.985426 0.8190493 -1.7793372 11.625365 -2.1327138 -3.4678698 3.1382377 -3.7583632 6.30288 6.4191427 2.3340101 4.034671 0.34569177 4.0622206 0.49262697 -3.227858 -2.9105825 4.7175317 -1.1259651 -8.117225 4.415908 -7.647897 8.9230585 -5.6740084 3.2302039 8.808348 7.581121 -2.960369 6.3026395 4.353209 1.1909691 2.1691353 -7.732305 -3.6801844 -4.5105133 -2.0282078 -3.5411484 -3.3976312 -4.4712257 4.6182303 -0.047835223 -4.1474886 3.4785259 3.0006003 1.2325158 2.5016947 2.6776054 -1.7434305 0.21697803 3.111805 -1.5982418 -4.236109 -10.284604 14.6786375 8.451661 7.151992 0.88184017 -5.515694 0.8365701 -0.99437803 2.6099062 -2.004308 -1.1789573 -4.3323917 13.327835 -4.61655 -2.0846064 -6.0697985 -0.26161468 -0.09524886 2.8988905 1.1984332 3.3941402 1.9661971 -2.8778212 -0.93162644 -0.5961585 -9.428931 -9.108584 -2.1697443 4.7522717 4.6903358 0.57460105 -7.257924 4.470967 0.8740425 -5.9599137 -0.2295276 -3.2545238 -1.483224 11.060609 -4.68812 -0.37034476 -1.6620247 3.790556 8.028428 7.23732 0.9564979 -6.223631 -2.4009743 9.957371 -12.4141655 8.74863 7.0577235 -7.0663905 4.6266813 3.0717368 2.1116397 -10.236305 3.7125175 13.852412 7.2332788 -0.36246914 -3.1539304 4.3397245 10.736836 -4.8761435 -2.2526674 -1.0460411 6.1192737 13.739201 -8.60984 -2.0949705 2.7206092 -9.566395 1.4519643 9.671931 -2.559603 -17.227083 4.229884 -3.2521515 3.931163 9.028267 0.95547867 2.897189 -9.59254 -6.404612 -0.14112993 -2.9853551 -4.5371895 11.946512 -3.3767893 14.589975 7.6166286 -5.393225 -5.742779 1.5980965 4.120157 8.261195 -3.6989167 2.027702 -1.9588983 6.2310724 4.1579895 -4.632447 3.4622903 2.5852168 -0.5347149 -10.185098 -4.187406 4.681659 -1.9745111 -5.338655 1.9706539 1.7361078 1.3346953 3.6046104 -3.066475 0.8257427 2.1334252 -6.370132 -0.2979228 4.468604 -3.537188 -0.978327 -0.18128446 3.3997815 -7.6531806 3.4620833 6.906512 1.3357854 -0.7269256 -3.4278905 -2.8051348 4.611842 4.2820783 -2.4237256 4.641561 -0.026372418 -4.349238 3.1662931 3.4453685 -0.04135938 6.062869 -1.0660367 -4.401293 4.7373824 -10.631425 -7.71494 -0.8676378 -6.834306 -3.9365354 6.1498313 -2.8645813 2.1171825 -3.7356956 6.0231814 11.002055 4.046413 -2.4430053 -4.0085373 -0.63126385 -1.3459696 2.4910245 -2.9744189 -4.4059734 0.19222717 -8.432324 -6.8852663 -0.64250374 2.8898673 -1.1516579 3.838917 -1.0217259 -5.4197106 0.34437793 2.2134876 8.628847 5.722356 1.3028105 -3.9117029 0.23258558 3.0285802 -7.4172063 -1.3519603 -7.171886 -2.461085 -7.2279243 -3.8210993 4.9270854 -8.259067 -0.22171205 -2.1823847 0.95136774 1.0012437 6.018097 4.092115 -5.5353913 0.90653396 9.281079 13.717491 -1.1146578 5.6102324 6.016191 3.9977007 0.72505 -13.142629 -6.3265305 -7.573542 9.732199 8.944584 -6.3364234 1.9743592 -1.2832606 11.239141 1.5245762 0.6882746 0.25187713 11.6806135 -3.3294148 4.574808 -7.1718106 0.944583 -3.9004445 2.6958275 7.694518	2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one is a pyranobenzodioxin obtained by formal cyclocodensation between syringylglycerol and esculetin. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of coumarins, a dimethoxybenzene, a member of phenols, a primary alcohol, a lignan and a pyranobenzodioxin. It derives from an esculetin and a 2,6-dimethoxyphenol.
164642	4.093551 2.7440479 -0.25311452 -1.6282343 -2.3909554 -3.1069543 -2.1346328 -0.29900253 0.40909734 2.573197 2.2209556 -1.6997626 -0.5715325 2.2912898 -0.30772978 0.743531 2.4062388 -0.41185156 -0.9807716 3.069974 -2.247331 -1.6361189 -3.2635815 -2.8636758 -2.0010886 0.7073302 0.12482062 4.5540304 -1.3377095 -1.3716697 -0.3715983 -0.58896184 -0.70568186 3.0404253 4.043406 -0.818298 -1.3275176 1.9610667 -0.1677871 0.5404142 -2.8760285 0.9487665 2.2941496 0.88511294 -0.04448393 -1.332129 1.4549537 -1.7956474 -0.5039183 1.0306077 2.6187181 -2.6500366 2.4275582 0.47734135 2.6824927 0.968432 -0.17625937 1.9212246 -1.4824154 0.033595443 2.052804 -1.7390155 -1.9663608 4.667222 -0.59533525 -0.0029560775 -0.10025883 0.5236103 -0.07584508 -0.67571664 -0.38659394 1.6932447 -2.623268 -0.8402535 0.24225117 -3.0566587 -4.433096 2.4604661 1.9553146 0.7127738 -1.2125316 -1.8655717 -1.4879814 2.3774168 0.433569 -2.133352 0.80147785 -0.13617103 4.9256573 -1.6009684 -0.18032336 0.076394364 -2.0133038 2.15029 -2.9590476 1.2455801 1.4042964 -0.41296637 0.2777421 -0.99483764 2.2658627 -3.6568203 -3.52553 0.4200973 0.4986695 1.527022 -3.1406503 -3.6777186 -1.2031823 3.277379 -2.6592076 1.4884869 1.4355042 -0.2936189 2.991136 -2.2327662 -0.9444702 0.45970854 2.7709067 1.256609 1.9998384 -0.25136253 -1.031098 -1.2363973 2.6795597 -4.5730567 5.148617 1.6047114 -1.3381722 2.77906 0.44763175 -0.04132355 -3.9940348 2.4862218 3.2590003 1.4599143 3.6129339 1.4892726 2.8588114 2.636066 -2.0937545 0.2469154 0.0796662 0.5974785 2.2400048 -1.5293635 -1.6683733 3.8498163 -1.3321984 1.1118304 -0.66570586 -0.17264986 -1.9085383 -1.3960795 1.5048946 -0.8334041 2.1599755 1.5294818 2.7201078 -0.9886805 -4.867594 0.78892624 -3.165323 -1.2233349 -2.7009444 -2.1106281 4.993926 2.4017513 -3.3828204 0.057214975 1.2784467 1.9849583 1.1338549 2.3487415 -0.8640035 0.055727303 0.85654557 5.0772586 -0.20609589 1.2424879 -0.8547721 2.736691 -3.1435885 -0.9910728 0.12744331 -1.2781478 -1.0081519 -0.25201726 0.21391502 1.8852056 3.6808298 3.3285096 1.9841486 -0.1493698 -1.6205485 0.37736446 2.0796378 0.4827193 0.42624143 1.7644036 0.7980194 -0.92200196 2.6165817 4.199816 1.1092606 1.013835 1.1232865 0.8209013 0.42313635 4.0007696 -0.8577173 -1.3401948 -1.6172329 -0.6062039 0.47710297 1.8824174 -0.5654294 -2.7224755 -0.13574424 0.09670879 1.7025355 -2.2618845 -1.0807507 0.6468983 -1.4834511 -4.2767167 -0.21709679 -0.9007081 -0.17275016 0.87718606 2.1184013 1.5749694 1.516749 -0.3959064 1.4990124 2.4865882 1.7611928 0.2797736 -1.3297766 -0.91317296 -0.61378914 -2.2835264 -1.9927614 0.4544037 -1.6644181 -0.6714215 1.9763533 2.2287178 -0.69113487 -2.2574792 1.3533614 2.2081919 -0.9226337 -0.53801453 0.78082585 2.718742 2.695653 -3.7394361 0.28534105 -0.49971458 -1.6385831 0.45831013 -0.8457254 -0.7380993 -2.3763294 -0.6859694 -0.5799392 -0.40330657 2.9952075 0.8549317 -0.4333693 -0.8410967 2.6763582 4.048114 2.9168594 -1.5293939 0.21717285 -2.1554809 -2.451521 -1.8792025 -3.2438161 -1.6806209 -2.0108063 -0.818745 0.34389096 -2.9042506 -0.6477827 -1.8332198 1.7628285 0.042182162 2.807016 -1.0717232 4.500482 0.14207286 -0.031007826 -5.622625 -0.55984545 -1.1387032 1.9007001 2.0685365	Trans-4-hydroxy-L-proline betaine is an amino-acid betaine that is trans-4-hydroxy-L-proline zwitterion in which both of the hydrogens attached to the nitrogen have been replaced by methyl groups. It has a role as a plant metabolite. It is an amino-acid betaine, a secondary alcohol and a pyrrolidine alkaloid. It derives from a trans-4-hydroxy-L-proline zwitterion.
5351619	-1.7701263 1.3090476 -0.23515129 -0.7181168 2.1373246 -3.8150847 -0.06841341 1.448706 -1.3643733 -0.06998224 3.0202534 -4.095306 3.3162456 6.287629 1.373461 -1.2124989 -2.447677 0.88154083 -8.132653 3.7343905 -3.7239301 -3.7240238 -2.8991442 -2.4910078 -3.2876785 2.2086957 -0.9705177 3.7751057 -1.2387235 -5.1050186 -1.6034776 -3.3563516 1.1019366 1.6033796 2.6392493 2.975576 0.26057506 4.88746 1.4334489 3.3598464 -0.714359 -2.329779 -2.4705517 -0.69987357 -4.0835 0.43306178 3.6279266 -0.74399495 -0.2667016 0.10842999 4.0987415 -1.7205029 3.2854922 0.5656403 3.5168574 -3.6851315 1.3516903 -2.084207 -3.151661 -1.2978588 -2.3307316 -1.1622595 2.5554636 2.598193 -2.3841658 3.2816994 -1.0755823 0.1217077 0.80088526 -2.9229329 -0.41590422 3.2120407 -3.4002936 -1.0108403 -1.107303 1.5896624 -4.7511406 -1.1374755 1.3185208 5.5134125 0.6202965 0.021098118 0.40701824 3.7290668 -1.0501065 -0.7676994 4.2049837 1.0920951 1.109316 0.58037233 -3.5347521 0.40610853 0.6213559 -0.98900694 -2.002416 2.8876877 1.2205063 0.3841803 -2.4748867 -0.18216938 0.26404172 -0.14530185 -1.8064275 -1.354596 -1.4701324 -1.4828053 2.4839258 -3.8176625 0.60860604 4.8004766 -1.826412 -4.046203 -4.3373275 -1.0589777 3.6251678 2.112901 3.9890966 1.1376414 1.8861008 3.1125543 3.782103 -1.6817007 -3.8602908 0.57189655 1.9455272 -7.527616 6.6825385 5.8429923 1.6050881 3.859683 5.855465 -3.0708814 -5.0798635 1.438782 4.222789 2.0691614 1.5337836 -3.3413951 6.696114 3.2584183 -1.8158827 0.90108585 3.1395357 4.090558 6.5859184 -2.6714797 1.2867174 2.6041768 -4.008745 1.4154468 1.7706498 0.9749658 -11.696431 -0.99685484 -1.0286747 -0.42959088 3.1566622 1.0179372 4.04931 -2.8972 -1.3186105 5.087528 -2.907339 -4.359154 3.189544 -6.4373956 2.612352 4.51282 -0.22584528 1.5030521 -0.25883427 2.5702987 1.853853 0.6523471 2.5685208 -1.0812825 5.5251684 1.5849868 -1.571538 -3.667482 4.6958237 -0.31684926 -1.169569 -3.6619575 5.4838395 -2.9207177 -6.9348335 3.4675875 -0.069351465 0.86663324 10.276458 5.5408754 -0.67387325 -3.647936 -2.4804697 0.56316644 0.6229527 0.939328 0.26006487 -2.2215636 0.36863285 -4.0229907 3.3172722 -0.6896003 0.80054027 1.6629119 1.7528102 -0.9515672 4.427174 3.1540976 -0.7898657 3.642352 0.9392186 0.9936002 3.693489 2.2512982 -1.8028468 4.317058 0.41717798 -0.7792752 1.1983687 -2.483458 -2.6819386 -1.5830436 -6.0356817 -2.2875586 0.18451363 -3.3425028 1.2735763 -1.460857 1.7680937 3.983216 -1.3902768 -2.4241369 2.739808 -0.19911593 2.0252578 -0.21488446 0.18234622 1.4608068 2.4317317 -2.139514 -1.0796342 -1.6341337 0.96223885 -2.2695987 0.39042014 1.5834606 -1.0469779 1.8027089 1.3780137 4.827893 1.613395 3.0997887 -2.7896793 1.3409102 2.7152064 -4.394391 0.21067552 -2.3184834 1.4542426 -2.4934392 -3.1302958 -1.1236548 -1.1058668 2.3567927 1.9431154 -0.6883315 3.3191364 0.054905478 -1.2901586 0.54752684 2.6873274 6.1147656 4.7926164 -3.3756595 4.341496 1.9758478 -1.5776688 -5.00119 -1.1485825 -3.8390646 -4.736705 2.6432962 3.630792 -1.9434867 1.9499454 0.015526399 1.6348038 -2.1905727 5.70992 2.1180017 3.443995 -4.524361 0.5873639 -2.809418 -2.9608483 3.1066785 3.2852583 0.38900936	Ergothioneine is a L-histidine derivative that is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine in which the hydrogen at position 2 on the imdazole ring is replaced by a mercapto group. A naturally occurring metabolite of histidine synthesized by bacteria and fungi with antioxidant properties. It is found ubiquitously in plants and animals and is present in many human foodstuffs. It has a role as an antioxidant, a fungal metabolite, a plant metabolite, a xenobiotic metabolite and a chelator. It is an amino-acid betaine, a L-histidine derivative and a sulfur-containing amino acid. It is a conjugate base of an ergothioneine(1+). It is a tautomer of an ergothioneine thione form.
9843787	7.6132107 7.1362596 -0.5518926 -3.5515156 -3.3658888 -2.3265882 -7.868511 0.5494828 -3.888781 6.781226 5.153977 -2.0325737 0.47874993 6.748391 0.25053805 1.7712286 8.693281 0.35920954 -3.1636555 5.760646 -4.208848 0.6669621 -4.716695 -5.340134 -4.915791 -1.0731596 -0.5458114 12.999464 -2.5486763 -2.651075 0.23860092 1.4001746 -0.923828 3.8831027 5.0576754 -1.3936461 2.961647 3.565533 -1.1788014 -0.3265422 -6.3994803 3.5082242 8.710308 0.6934101 -2.1321046 -4.51603 7.1092267 -5.3775063 -2.3875284 0.5344894 6.3868327 -1.7880087 3.54851 -2.135662 0.5156572 3.261101 -0.6658521 2.541116 -4.0878735 0.44167894 4.1481786 -4.8213058 -1.8921362 9.52234 0.44173372 3.2618709 -2.2828236 -1.8988171 1.9687486 0.71136004 -3.4998667 4.118384 -2.253179 1.1240995 1.5460421 -2.3178601 -4.31199 8.740719 4.933974 3.9538126 -1.318932 -1.1477716 1.3209478 4.620455 -0.20625383 -5.8680654 3.9735236 -3.191377 13.905669 -3.1492882 -0.07832506 -6.1371975 -2.7348402 4.5417705 -3.2762578 3.8385968 -0.71800923 -0.81098074 -3.2315345 0.78365403 0.5388915 -5.442508 -5.9806256 -0.33762246 0.6438927 3.404218 -5.8124976 -6.4492126 -1.2166595 6.917843 -4.070355 -0.43117428 0.5864966 -0.82696605 5.12068 -3.6323128 -0.69034195 1.9206263 3.3201172 3.8310778 -0.19481198 -0.03370684 -2.686517 -2.8471754 6.8770447 -9.549512 7.8733826 3.593343 0.7156741 7.007793 3.5226622 -0.61902434 -9.7882395 5.1762247 5.6094584 3.4732056 2.82161 0.1401493 1.2540085 3.1472247 -4.542441 1.5680685 1.3290589 2.5997355 5.0537705 -5.867218 -3.2279997 6.691327 -4.6163793 3.696187 1.9111841 -4.880236 -5.377234 1.3441674 1.146065 -0.14507377 -0.053269744 2.7621558 5.08478 -3.7147806 -4.6070795 0.2001902 -8.663516 -3.4644454 -6.6361213 -2.4926627 11.09913 4.9821496 -3.0749173 -2.6721394 -0.08597846 0.7670701 4.646011 3.0525758 0.76301754 -2.2227373 0.6873128 5.543823 -6.3912845 1.7581596 3.9651742 3.7135258 -4.740749 -1.2310473 3.2616606 0.1315709 -2.983017 1.3524033 -2.2773688 2.582488 8.425256 3.091646 4.321774 -3.8160727 -1.8824588 -0.23734255 3.6175342 -0.39647388 0.4560734 4.4390993 3.060389 -5.760986 5.28774 6.039738 3.7270746 3.9764247 1.7912166 0.5963592 2.9080687 8.656981 0.2679786 -0.37215707 -2.1145031 0.40749222 1.8800408 3.848377 -2.1423135 -3.377115 0.7130386 0.89296657 6.3090224 -6.2216234 -4.3596063 -3.4656198 -4.032307 -5.5325394 1.2032944 -0.6511254 1.3474774 2.318293 2.7124038 4.4748874 5.538065 -0.523573 0.5608342 5.2537975 0.5278988 2.1656644 -0.9698076 -2.3936162 -2.3160274 -5.237821 -3.5709374 0.58956385 -5.5074735 -0.4423369 3.295086 2.639541 -5.2182984 -1.5327352 1.452101 7.7125015 4.777766 -2.0304267 -3.1578634 5.110069 4.5707254 -6.119461 0.27076486 -2.4565253 -5.0625496 3.8854907 -4.181155 -1.9731599 -5.5487337 -4.0546293 -3.797541 -1.9463733 4.5932097 4.9674416 -0.050083596 -3.2598283 1.8150393 8.180638 9.311421 -7.7543564 -3.749082 -2.1412926 -4.655074 -5.367599 -10.082639 -7.506341 -8.191395 1.936856 0.21814376 -5.4287486 0.9823897 -6.4068294 3.3429868 0.9218873 3.0869875 0.6632233 9.238509 -1.2324661 1.6856432 -10.091603 -0.2598725 0.366453 0.018179746 5.1405616	(2S,3R)-glycopyrronium bromide is a glycopyrronium bromide that has (2S,3R)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is an enantiomer of a (2R,3S)-glycopyrronium bromide.
24768591	-3.4454174 7.7711315 -4.8565526 -5.9000096 5.037218 -8.128122 -12.007956 2.8786001 -5.318384 1.9524922 10.326751 -6.999724 0.8057878 7.613455 1.838858 -0.9132888 6.684439 -3.1746182 -15.865857 10.099685 -13.720742 -4.629027 1.5123188 -10.5708 -2.6672206 -1.7537061 2.5341666 7.732011 -0.65593195 -6.240453 -1.6889873 0.67171264 7.4023423 10.432001 -2.8969798 8.757619 9.635846 5.3755064 0.63982654 0.9544856 -6.986547 2.2486799 -0.05303998 -7.2112465 -3.6446497 -6.448755 12.20177 -9.526005 -1.1017708 5.019928 11.620345 5.7464294 9.391004 4.3630095 0.24185854 3.0804012 -0.48643205 -5.333798 -8.499168 -3.2382135 4.7219357 1.3350585 1.5510969 1.315059 -3.1180313 4.7502112 4.3435316 1.6927891 0.006141871 5.922933 0.8083383 6.191374 -4.9853587 1.5064723 -8.365527 -1.7410895 -4.185011 4.8257337 14.352207 8.639469 4.865602 -6.2465997 -1.9261298 1.1462348 2.3879042 -6.0280743 -0.47797278 0.6312576 14.101555 -0.27389872 -9.86279 -12.927078 -1.096198 5.447696 1.9283684 2.956336 5.477165 -2.066161 -9.844185 4.557202 2.7219324 -5.487119 -6.191664 -3.7797978 0.38394102 2.74129 -0.64296776 -3.2921243 0.8757708 7.0073714 -8.243884 -5.475802 -3.816177 -3.2282555 2.9897444 -7.719881 0.5129003 5.013954 -0.31046957 6.6267924 7.380593 -10.118666 -7.6673126 -4.048171 9.777123 -8.063267 14.640853 9.371074 -0.90791136 4.8897843 8.852489 -2.0139985 -15.883417 9.482771 11.743503 6.7305083 -4.210497 -9.513731 4.773847 7.1393065 -1.0569763 -0.9477855 2.1978323 7.148701 13.666432 -17.610058 -6.1337795 6.5661583 -11.471618 2.9886358 9.85056 -8.668439 -11.130132 5.895032 -1.2387745 -4.5055943 9.3321085 2.2157254 0.08562407 -9.2601795 -1.6505518 -3.8532205 -9.09351 -2.059406 4.810025 -8.405262 17.55478 4.516147 -6.690718 -7.55854 -3.8693209 -3.8408463 14.876481 -2.7434182 10.422865 -10.057694 8.71299 -0.00418821 -7.856875 2.1511889 13.562136 1.1775829 -3.9354541 -1.7320945 10.039305 1.4134824 -12.774882 4.9896193 0.21866383 2.399054 17.873474 -2.299412 -0.42046213 -6.8514223 -6.062112 -5.5971055 4.6681814 -2.679954 -2.1821992 0.356924 2.8940377 -10.74981 3.8975642 4.4841948 -4.2149916 3.6294386 -3.1727602 -1.5719671 10.205505 5.775447 -5.9618387 12.077061 4.276398 7.0252175 12.188158 5.842838 -8.241284 5.8468995 -7.2315936 -2.0246348 8.411086 -13.306925 -14.768594 -6.6700463 -8.820505 0.24704695 10.354722 -4.9327874 4.721737 -3.8622904 3.0393374 19.431108 1.9812117 -6.4047537 -2.9501925 5.7309546 -3.466687 3.6620755 3.0739543 0.75520027 3.9390802 -5.1226754 -4.1497993 5.6074467 -0.8546892 -3.131321 10.184329 2.7846937 -10.79289 2.1892624 3.8304577 12.444659 13.241072 -1.8179243 -14.891113 0.5352793 7.3466506 -8.266225 5.110039 -8.67851 -2.692684 -1.9513621 -5.550852 5.1619005 -11.729657 -2.8037767 -1.2832283 3.4832952 3.3507142 4.352156 6.49007 -2.590919 7.0834413 12.06218 21.092634 -12.179982 4.3630695 7.4143305 -0.31196922 0.56170905 -15.736637 -8.502774 -10.042996 11.306209 7.662545 -3.121149 3.1314745 -6.689463 3.3012388 -2.7910297 8.696595 1.8539356 11.405791 -6.370671 4.188167 -11.616045 0.84182286 8.932034 2.5560358 6.0835433	Regorafenib hydrate is a hydrate that is the monohydrate form of anhydrous regorafenib. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a hepatotoxic agent. It contains a regorafenib.
91860709	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.083271 6.551408 0.10824731 -6.4861226 -11.610265 6.0927653 6.2101197 -3.756416 6.8110285 -12.336333 -29.572004 14.314035 -7.3989763 -20.366785 -15.0478115 -6.944566 -10.333953 2.3519666 4.6397567 8.083134 1.7963479 -8.537881 3.5201423 -3.1664488 4.0995336 11.65404 20.687267 1.2367091 -7.127126 13.269584 4.091503 0.8342876 -13.337426 6.0249066 -2.0362947 1.4981014 -4.4986415 -0.0047173053 -1.0769062 9.9746685 -1.8856937 27.35718 9.783368 -4.093353 13.600581 3.2138393 20.03891 -0.41594732 -4.75175 13.490627 -4.5840907 -3.7552876 6.6704764 -9.294312 2.6850893 6.6582565 -8.997618 0.89066756 6.90243 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957153 4.747697 -0.7903867 -8.881934 -22.732826 13.487684 -0.31028917 2.82367 -13.293354 -9.887863 -8.037348 4.2487574 7.9410944 -3.812912 11.709258 3.644156 11.226465 -3.7008882 -1.9309231 0.49266818 -0.31229553 6.442786 -2.9663706 -5.651946 11.809854 3.6387491 -0.53201485 -4.781622 12.958442 -0.9578761 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370844 7.615937 3.939273 -2.3972685 18.63549 -12.817228 -5.1573186 7.9028864 12.826272 11.207603 11.503091 4.4100194 -14.289062 -4.9064927 9.729334 -24.354027 21.824532 11.18357 -15.604641 11.257682 0.5457123 7.1940475 -17.730225 22.747015 26.900911 5.0258827 5.823395 -4.6629076 22.806744 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686739 2.357654 10.4593525 5.33724 -13.343933 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.52517 -1.4818714 7.862955 -3.9436045 35.488472 10.674991 -15.675987 0.27128237 10.221562 14.771435 11.504003 -2.369103 -4.4036617 -0.15077193 18.951862 18.426798 -4.70821 -3.5937338 -13.192573 2.7359288 -12.779518 1.0429626 1.383408 -4.3403487 3.0244102 -10.0503645 5.018941 -0.65269923 9.544186 6.7722225 3.7284 8.288074 0.8703673 9.529583 3.0175488 1.7790234 3.1550965 3.2426004 0.3147775 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.6065605 0.8984368 -0.24386126 10.032388 2.6191208 -3.2796798 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291826 6.8063073 -7.090293 -2.48031 0.62697023 -2.4734056 13.039025 -5.89617 -11.714987 -12.208285 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754896 -1.3828735 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40473992 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563262 5.1177053 4.639448 -8.071117 7.3378763 7.5583634 10.061699 0.7078283 -18.551647 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.026599 9.004824 8.400123 14.218525 -3.7329235 1.51759 0.6351231 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.83505774 -2.4357896 3.9907255 0.69037354 13.142957 -12.096896 -7.1040807 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.255344 11.556312 5.5166593	Beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAcp-(1->4)]-beta-D-Galp is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have each been glycosylated by a 2-acetamido-2-deoxy-beta-D-glucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp and a beta-D-GlcpNAc-(1->4)-D-Galp.
1547484	1.0983294 11.62457 -2.149823 -6.0115056 1.0324005 -7.8416224 -14.606907 3.9845583 -12.110035 5.1170764 9.944937 -6.446809 0.27055895 9.234002 3.6903913 -2.4607089 4.3962846 2.9954722 -7.117097 6.2794743 -6.682376 4.230578 -3.8191962 -10.160694 0.2689323 -2.157882 -0.7297616 11.941219 -3.819459 -5.8613153 -2.5212781 -2.4316757 0.5413059 1.5484333 0.7262258 3.8901732 7.11918 2.6845756 -2.8320396 -0.8618396 -6.3541455 0.59945005 6.6444516 -2.0509791 -4.568341 -2.4674032 9.776555 -7.1533623 -2.5501318 -0.8748026 9.580094 1.8380957 1.4100599 -1.2651187 -8.208671 -2.2405849 -4.557371 -4.772945 -6.600175 0.092224374 1.044489 -0.04777827 -1.3406442 5.655541 0.4402125 5.0992866 -5.2160378 -3.2135875 -0.8635419 1.5848337 -1.5265999 5.158635 -2.8405678 0.43390954 -1.9379528 -0.7887323 -1.4446889 11.929718 6.593242 10.226374 1.80305 -4.5380573 3.4113846 2.4082468 -3.2971022 -6.2551274 3.621832 -4.6313133 13.114951 -3.3555067 -1.010979 -10.937018 -0.77571064 1.5352945 -2.9408042 3.6066847 -6.792464 -0.29528955 -11.792972 1.6323732 -2.8826928 -5.0283875 -6.122866 -3.9506798 2.5487957 3.5514066 -0.21667069 -6.319375 1.7893475 1.7729521 -0.5745435 -7.9849296 -7.309351 -3.5711296 10.138339 -6.164419 2.5988789 3.624632 1.2931571 6.680045 -0.22723247 -1.6560655 -5.6799374 1.5164939 11.955789 -10.983528 5.187894 9.675146 2.8825216 0.49779812 6.7789736 -1.0330461 -12.634398 4.0436897 6.034593 2.9144459 -3.992041 -8.396222 -1.8285264 3.176477 -3.288212 2.0167842 3.8063402 5.3857503 13.503724 -7.016135 -2.593399 4.2094436 -6.785313 2.7534323 11.502489 -9.596182 -12.87695 2.3806853 -1.9705652 0.07001809 -0.17513989 -0.21127409 3.1782606 -9.898421 -1.3694291 -2.1653097 -7.6995354 -4.49235 3.39332 -3.2209811 14.605371 5.186169 -1.985009 -4.698255 -3.6253705 -4.1980076 8.119812 -0.71360713 4.9936037 -4.1759815 4.611866 -1.7787488 -11.460146 -0.7983074 11.783713 0.9110598 -6.7691646 -1.1713387 5.8730397 1.9877985 -8.47224 3.7681742 -4.2583547 1.6135688 10.750591 -3.9505162 0.9832766 -5.1740975 -7.7797284 -1.5872295 5.7638397 0.3577735 0.3307572 1.6845658 4.975959 -10.6941395 2.3037803 2.3632855 4.7035623 1.8206372 3.8780146 -5.872533 7.351497 4.407258 1.4652948 7.366822 2.5180223 2.3848705 7.646207 -1.0343642 -1.7885005 -0.44697317 -2.6354058 -3.438486 6.786546 -10.56443 -7.9648643 -8.539993 -11.573763 0.68207896 6.016988 -3.8700197 -0.5637031 -0.7142851 2.5358484 9.495301 5.4128466 -1.5456731 -1.4299976 -0.97982424 -5.79985 0.6353752 0.72245574 -3.261268 -0.9480268 -8.48023 -6.2208056 -0.7699978 -4.1706324 -2.4532726 0.8105661 1.2441562 -8.972167 5.5584426 5.64613 10.81803 8.032757 -3.0681872 -6.1720343 0.7779697 6.813883 -5.1859107 -0.7647155 -9.918218 -3.125097 -2.3603637 -9.064252 3.5884206 -8.18768 -3.006748 -4.4742312 0.11902411 2.7886946 6.954219 0.6504468 -3.3211958 -0.15527269 9.589733 13.387488 -6.103367 1.292855 5.9817047 -4.4747148 -2.8506467 -12.320597 -8.035183 -9.337277 9.219185 4.300597 -1.8603088 6.5202875 -1.215366 4.707256 -0.4974884 1.0136503 1.2156124 8.857973 -3.9579675 3.1009078 -6.0827174 1.2665681 0.9930936 -0.6315725 5.3071256	Cinnarizine is a N-alkylpiperazine. It has a role as an antiemetic, a histamine antagonist, a calcium channel blocker, a muscarinic antagonist, an anti-allergic agent and a H1-receptor antagonist.
441489	4.007765 3.2195523 2.6252155 -9.545689 3.4874954 -5.6492167 -2.6833568 9.178159 -8.173223 4.8424063 7.559833 -12.565349 2.349516 -6.7115564 -3.4433014 -6.3226895 -2.309724 7.8339515 -10.947677 -2.0090098 -7.400934 -6.5614257 0.7613208 -19.3266 -1.9036908 11.817285 1.3284189 11.436048 -8.527702 -7.793045 0.7288232 -8.022907 -0.59297556 7.8029194 7.1538277 8.391247 -7.3629136 20.76666 -3.1472495 12.278031 -3.6904469 -13.027066 0.10520327 -2.7674043 -14.255757 -0.123149574 -4.1052547 3.9664695 -1.1182287 8.960658 9.405418 5.2852592 7.863806 8.562064 6.03432 -10.06763 2.526729 -3.2886574 2.0441415 -3.1553612 -3.282659 -15.330933 1.181819 17.126223 8.999314 0.38510454 -1.9866111 -1.4204104 5.1037474 -2.4377491 -0.33963162 -3.1663857 -6.2273755 8.82605 -2.405154 0.03591588 -1.5039761 7.154887 1.9206256 1.6315694 -9.444289 -3.8064241 0.6697229 10.132555 3.518041 -0.7127731 4.158073 4.106661 16.061735 -8.457056 3.9451466 11.333079 8.298219 -0.7147169 0.9232332 -1.783506 2.6937642 -1.1750085 7.43423 10.634156 7.039283 6.3744445 -7.017867 -1.1795495 -13.31438 7.838339 2.6980102 0.95833904 5.47123 13.411175 -6.2806907 8.965097 -12.283543 -1.8400601 1.5184922 -0.8765867 -0.59247196 5.891043 7.8114586 13.690182 16.347792 5.2076015 -9.799641 -2.1341166 4.8683915 -19.921764 9.802405 13.946362 2.7240634 8.717481 16.64403 -10.824856 -6.131977 6.799436 9.406649 -3.3988998 7.052239 4.443708 19.1168 -0.20850061 -9.425003 2.5090866 -0.43817317 7.548605 14.397073 -21.124445 -7.529377 14.691381 -10.383296 2.8147178 4.2769785 0.45342535 -8.7991295 3.5084558 -8.448021 5.4272513 8.393629 13.9956 20.61094 -1.3570411 -14.596719 3.3905625 -8.07107 -10.836702 10.947876 1.4033246 7.0383635 13.743496 -7.220774 10.572392 5.7668095 12.421589 -1.5892255 2.2237976 -3.6636844 -0.765013 19.313927 7.351745 -17.893806 -19.103716 3.0861435 1.9936838 -7.3215976 1.9325393 11.283198 6.9372344 -4.689068 1.3746133 6.4218936 13.299178 3.605898 17.698738 -4.2313414 -0.71923786 -2.0455024 1.4554965 1.4488863 10.460917 7.461301 1.8364353 -11.392597 -2.1342988 5.1923184 4.8257384 2.0036454 -11.97242 1.1698098 1.3354688 -0.314277 1.615797 -6.63588 -1.7576627 8.892353 -13.774035 1.3226666 -2.0840037 -11.110242 -4.3437557 11.537909 -5.3316455 -4.8987927 10.76817 -8.399606 6.7971673 -25.797329 4.6019835 -6.6257024 0.6812872 -10.242549 9.928506 0.2613449 2.3426657 -9.106894 -7.4798007 0.9484588 1.455256 15.805263 0.40843982 -6.1536007 2.1831665 -1.1043439 -4.2876544 4.4872804 -2.6526573 3.888651 4.11973 4.548131 -3.2556994 -6.039819 10.322311 8.936041 -1.4285481 -2.8856473 2.1538973 1.1268827 -4.129488 8.924377 -9.6077585 -9.792869 -7.6555467 2.4021108 -9.518142 -0.9140502 -6.340718 8.264264 0.22078453 0.4752279 -10.67404 10.448079 -4.835644 -7.863176 -5.979339 3.871009 4.791967 -0.5755075 14.43865 -6.8012753 -5.814365 9.367529 -6.16262 -8.305909 -0.81722057 -3.7204287 -4.433338 10.94433 6.119232 3.6367621 -1.5373757 8.983315 7.1189785 12.530655 4.1267996 7.218578 0.34330449 5.2646403 -10.778816 9.87543 -0.70321965 5.8677115 8.495757	Hentriacontane-14,16-dione is a beta-diketone that is hentriacontane in which the hydrogens at position 14 and 16 are replaced by oxo groups. It derives from a hydride of a hentriacontane.
15297619	3.4110153 11.47455 6.184365 -15.074255 5.0690446 -18.539074 -5.254109 11.087755 -6.1602535 6.942381 10.284739 -19.719788 -3.0105634 -3.476344 -1.9836452 -8.418661 -3.0467842 6.309987 -27.927876 3.0827456 -15.083763 -14.646394 -4.0851717 -28.23933 -8.512243 17.841076 2.6342053 16.181606 -10.598799 -13.916751 3.9605584 -10.739987 -0.5823446 15.487219 19.545996 12.016851 -13.086334 31.199427 -5.011865 14.890812 -10.699787 -17.873785 -2.236815 -3.193432 -20.07786 -0.42431474 -6.084879 10.354971 -1.76155 22.907856 16.427502 6.875872 15.015375 10.389359 16.296946 -13.240434 3.7069023 2.4702976 0.14713788 -6.7263346 -2.6877751 -25.20663 5.3134084 26.336485 10.079735 0.4261908 0.18823819 -1.4156802 3.2177641 -6.5278354 -0.89526343 -1.346127 -12.051028 13.8175335 -4.9107533 -1.5811648 -7.7828918 14.999502 0.82729495 3.9891884 -17.69999 -7.7542834 -0.42204255 14.875123 7.0784526 -3.0266244 12.544601 7.9525323 27.048246 -12.071172 4.900493 11.156716 9.875354 -1.564118 3.0810728 -2.5400312 5.502818 2.0143254 9.254601 15.023152 14.651251 10.260934 -15.141987 -2.117569 -11.52155 10.399176 2.1537814 7.1147237 7.1210933 18.740965 -12.275673 12.470037 -13.107407 -4.388562 10.029089 -7.342863 -5.685944 10.083104 16.434916 21.926367 25.930902 10.324947 -21.207176 -2.4231703 9.451602 -34.47329 19.3479 24.759235 -2.843369 14.4588 22.00672 -10.341566 -11.952408 14.761221 22.16681 -4.324165 10.451056 3.7709384 32.378292 1.9219675 -17.190592 2.126262 3.7313445 11.721861 31.204071 -31.768276 -13.208131 27.101053 -20.739481 3.9739974 11.213308 1.1695123 -16.595404 8.2966385 -10.91063 10.036197 19.190441 24.176136 35.978348 -3.1108499 -25.744068 4.061474 -15.00572 -15.786817 17.782732 2.79188 24.258 19.239433 -11.654968 14.96359 10.5775795 22.631622 0.24505404 -1.3572593 -7.0503054 -0.8749105 32.721233 16.72225 -27.290918 -29.002905 -2.5860848 3.4679353 -13.908119 4.51449 15.36212 7.6052947 -1.090937 -2.7624545 12.745104 18.27692 7.8280983 26.485598 -6.1499023 0.7423405 -0.70498276 6.2218513 1.0184525 14.950635 11.121213 2.7492907 -12.5486765 -1.818357 9.478235 12.072318 6.174926 -16.653088 -0.7204993 1.5936385 -0.10240965 4.067384 -5.358239 -3.7873273 6.863769 -18.388166 -2.829255 3.5997677 -16.228895 -2.169093 18.974289 -11.01422 -7.7881713 10.148 -9.035323 12.677141 -36.38733 -0.14129767 -14.135247 1.5693645 -12.371484 17.964848 -1.0335865 4.1421843 -10.844775 -7.2590837 1.3306524 -0.34114543 26.01349 2.2685738 -14.15136 0.5365193 -3.0631077 -8.375761 6.8107777 -6.098283 12.990747 8.911071 5.016019 -9.402222 -8.661561 14.473562 13.118405 -0.13318808 -4.349208 8.40965 5.6428995 -2.8737748 11.614396 -20.803556 -16.761765 -6.014071 0.89018685 -13.615819 -0.032031655 -8.600401 11.972909 -2.5149927 4.740289 -11.139409 19.96263 -7.8850617 -9.592109 -7.746979 0.74168766 4.295673 9.4346895 28.258232 -9.326971 -11.681965 17.33801 -5.023491 -8.949806 -3.9173796 -4.3401136 -4.217561 23.61191 4.4757686 -0.5641422 -1.7517923 18.441076 12.998336 18.317225 2.6093907 20.668367 -2.5984302 8.142825 -21.397861 9.404261 -2.0915048 12.674467 12.244376	1-O-(alpha-D-glucopyranosyl)-N-tetracosanylphytosphingosine is a glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen. It derives from an alpha-D-glucose.
129626818	6.1427875 6.4559116 -1.8553551 -4.319659 -2.230712 -8.982171 -5.22763 3.6552303 0.5599853 11.402396 9.458333 -9.101203 -2.1925125 8.526099 2.1000714 -3.3946629 8.750448 -2.8647661 -12.573007 7.6335487 -12.0897875 -11.02375 -10.267868 -5.466197 -9.148861 4.395465 4.879388 16.860806 -5.017696 -8.532114 -1.012469 -0.040280435 -2.60548 10.4610195 11.666987 1.9753835 -2.5077093 8.571216 -7.3505697 2.687599 -6.960479 -1.0313671 11.859501 1.2115005 -6.9042697 -1.9054701 4.949 -1.9571698 -4.4437 8.171276 6.913026 -2.0927274 8.127111 1.0315206 2.3784564 6.2460575 0.48596185 6.340483 -2.0787907 -2.7276907 6.990304 -6.8041205 -1.8453711 10.14324 -5.219661 -2.720849 4.3779726 5.7610016 3.484737 -4.372939 -3.9651518 2.8152902 -6.39882 0.11747889 3.183911 -7.6613045 -5.3249598 10.861894 6.303851 6.6245046 -4.413395 -4.672928 -3.5087512 9.660311 3.1327956 -7.8111396 2.4875882 -2.486316 15.204809 -5.8945904 4.8527055 0.0015222542 -4.9413743 4.55729 -4.1886744 5.611477 1.4205649 -0.53073347 -5.030182 0.09477806 -0.8978087 -6.013472 -11.378424 1.9473435 6.019773 4.707282 -9.661333 -8.365661 -5.085001 10.829498 -15.063966 2.2977185 4.3418493 -1.451252 8.336539 -5.7780995 -0.5612761 0.3732486 4.286578 13.211793 7.549102 2.9952393 -7.309133 -4.6474495 8.139629 -12.608662 13.639517 4.8538404 -4.419838 9.960423 8.066132 0.13134715 -9.292988 4.058276 8.673915 -0.12124725 8.674516 3.0177908 11.526361 8.609029 -7.350749 0.4790493 2.2341871 7.306304 4.8150244 -5.276906 -8.327972 9.137401 -5.987819 -0.0819319 -0.7174386 -3.8502793 -5.450842 1.3605392 3.5810301 -3.6105587 8.823179 4.6048055 9.237568 -3.8702729 -10.259511 2.2024229 -10.034268 -4.5216346 -8.830628 -5.5736647 10.545539 3.1796412 -8.880065 -2.870865 -0.81491137 5.8472958 2.1857684 1.3657919 -3.420246 -3.0406625 4.7072124 13.386309 -5.3192687 -1.5966606 -0.61909497 8.319996 -8.801863 1.94193 6.9832954 2.8606038 -0.6931403 -0.47088617 4.440732 5.6161866 9.929632 11.98232 5.5222716 -5.7614927 -0.2094336 2.7498405 8.742834 2.977607 2.2968051 3.2504947 1.5145131 -2.9920607 9.424064 10.867636 5.2071996 5.683493 3.265573 0.41715276 3.3403795 8.633503 -0.8354127 -1.8834913 -5.521406 -6.442666 3.1524906 2.9914606 -0.3233207 -6.377523 -2.5618527 -0.51023024 3.5088189 -4.109355 -6.389066 2.2173781 -2.113068 -9.358892 -5.062907 3.0441556 -1.7321169 6.886921 -1.1464059 0.6163382 1.9557912 -0.21035895 2.8987217 3.9335513 7.026873 0.49269217 -1.5179232 -8.652152 -4.687687 -2.784425 -4.7659483 1.013684 -4.2656665 0.19297242 1.8264372 3.133976 -4.3317003 -4.997202 6.8380804 2.7705796 -0.97786593 3.6620994 -3.4040768 6.077178 8.465183 -6.4306364 -0.22872797 0.54632276 -3.5732343 -1.9549055 -4.214299 1.0772251 -4.30104 -4.59744 3.3178787 -0.48812053 8.406374 -0.34693676 -2.238551 -2.9648585 -1.5816714 9.637826 12.215498 -0.65327626 -0.91284096 -3.9431038 -0.56940377 -8.99057 -11.893104 -3.8238719 -0.5298221 1.8054917 6.933986 -10.060348 -9.801259 -1.6234114 14.4630785 4.59193 8.173706 -3.2439036 14.771107 0.13783658 -4.0078764 -14.178303 2.0241923 -1.8791505 5.3482614 6.9661536	7-oxotaurolithocholate is a cholanic acid conjugate anion that is the conjugate base of 7-oxotaurolithocholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a 7-oxotaurolithocholic acid.
65554	5.396819 7.2559876 -1.518263 -2.4021192 -5.67686 -5.4898386 -3.5938766 -1.067931 2.5993607 7.697883 8.046267 -5.272671 -2.2288215 9.322961 0.007111855 0.457092 12.67279 -0.81623495 -9.767628 5.5594606 -5.069996 -10.365106 -8.87856 0.18938495 -7.618601 0.814057 0.31998894 14.226412 -0.90743184 -5.625346 0.5489773 0.47805163 -0.11336529 6.2880173 9.722906 1.0187862 -1.8213346 6.1231804 -5.753339 1.2932265 -6.335568 2.9414146 11.962161 -2.7667742 -1.5652909 -1.2259603 2.948006 -2.0865974 -4.0393157 3.503597 6.3745155 -4.783495 3.9933615 -0.10569165 1.4382597 9.138642 -0.63035417 5.821846 -2.2216954 -0.16829649 5.68892 -5.1765447 -3.8887022 11.116701 -4.2555895 -2.7147827 3.3912315 5.739149 2.4130342 -2.5778322 -4.8087687 2.6640313 -4.1343327 -0.6831239 6.0912724 -4.7835956 -1.1805019 10.154309 4.5034876 4.957823 -3.3785932 -3.7542012 -1.0432014 7.647914 2.1631892 -7.3806396 3.9366293 -3.2747195 12.41843 -6.2428665 4.8871093 -0.8397336 -4.585688 3.018245 -5.119196 6.3938475 -1.2734555 1.4386944 -4.5880556 -1.7375286 0.9881691 -9.790342 -9.694746 -0.44370675 6.643787 3.6596384 -7.2812686 -8.21849 -5.9988174 9.200165 -8.405564 1.8338556 5.659475 -0.7282046 8.93137 -5.2583747 -1.082186 -2.2049563 4.477384 7.618913 1.743653 3.695252 -6.2505474 -3.4160833 8.055755 -10.115626 9.7678585 4.175677 -2.9051323 9.14267 2.8075383 1.9978397 -10.472491 2.3640647 10.857111 4.3044033 7.2907186 4.5501056 9.658844 8.59405 -4.92514 -0.2573614 -0.31273523 5.3194413 -0.029778298 -4.9775505 -7.501022 5.9690185 -3.332875 -0.59224397 -2.9494426 -0.70150775 -7.4631615 1.2271706 3.7315094 -1.1125585 6.6970334 3.1897635 5.3401537 -4.044644 -6.445453 2.3169072 -8.377812 -4.250559 -11.150893 -3.4993892 10.505248 1.6283102 -6.438347 -3.240349 -1.0630891 3.9076135 2.7053244 -0.6062426 -3.4698555 -2.906517 1.0555815 8.188531 -1.659168 4.3426914 -3.5472798 4.3585796 -9.52086 0.87926286 5.6117744 -0.37616068 -2.9879968 2.2502608 1.740554 1.674602 7.4985986 6.9073205 6.229977 -6.338426 1.8181531 2.722135 9.219673 -0.05608759 0.6502259 3.1894994 2.0004716 0.017366499 5.6377087 8.131383 6.620925 6.4342713 4.403053 0.08496251 2.538291 7.156221 1.302572 -1.3108989 -4.1451054 -6.8647246 4.0669117 1.0938004 0.40093577 -4.589386 -0.59188735 3.0816398 4.104105 -4.2610426 -3.8964443 0.8553824 -0.12563667 -7.417082 -1.8648152 0.52787757 -0.89011824 3.303379 -0.50034624 -1.3325592 3.7642977 -1.1177703 0.7363785 3.995041 2.539476 0.1484497 -1.77916 -8.647331 -4.6478915 -2.364338 -6.642868 2.2960763 -5.299148 -3.812007 -0.7059169 6.522643 -2.0115795 -5.0685735 4.4680295 0.6694234 -2.6549346 2.3331652 -0.8462558 6.127927 5.738237 -3.4934855 2.3136437 1.4170057 -6.493723 -1.1239603 -4.433941 0.75662714 -5.470229 -5.322881 2.253956 -2.8534646 4.7338424 -3.1987011 -0.39591083 -0.51459503 -3.5365067 8.713577 8.137166 0.16683584 -2.447277 -1.9742621 -3.9705007 -7.076882 -11.727443 -4.5955243 -1.3590226 1.5609815 0.747121 -8.081526 -10.973683 -0.58607244 11.1721945 4.5455775 3.0436866 -3.3513262 13.61839 1.6903989 -3.650298 -11.039133 2.8231633 -3.510594 3.1455333 6.754777	17,21-dihydroxy-5beta-pregnane-3,11,20-trione is a 4,5-dihydrocortisone that has beta- configuration at position 5. It is a 3-oxo-5beta-steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a 4,5-dihydrocortisone.
135398571	-0.98131406 11.880681 -0.78316605 -11.979225 -2.363126 -16.438448 -4.5039573 11.264064 -5.322998 3.7925708 7.90588 -12.546239 0.98403114 -0.4793805 -3.8758903 -9.415895 -0.5595478 2.0523424 -13.774841 6.68586 -17.525213 -13.411316 -10.046198 -16.055178 -5.165734 6.4504137 7.8343225 7.403691 -5.4304047 -14.894807 -3.6721566 -12.11451 5.933136 14.208741 7.532632 10.007316 -0.3575793 8.771798 0.55724484 13.675591 -3.2103229 -2.5309134 -2.0858915 -3.4944623 -13.472284 0.68636763 3.4634974 4.198356 -6.585743 9.678109 15.060016 1.119718 6.551813 12.315287 8.307919 -4.572135 6.3187294 -4.849485 -7.108262 -0.18660623 1.0978903 -0.8389501 6.590455 4.0092907 -8.008135 6.390502 7.4121046 6.695349 2.236871 -0.97927034 4.4629884 9.445865 -15.226121 -3.479069 -10.28324 -2.7301235 -10.597265 2.3404696 6.483046 11.627467 -9.607603 -16.465698 -2.666429 8.350413 4.7057185 -5.2602606 1.4031025 10.231061 7.6922483 -1.1455517 -2.7710211 0.65308464 -2.03545 7.9091215 -5.751936 5.675829 3.5911179 -6.215705 -9.881942 2.1600835 1.6039205 -0.98038167 -14.394271 -8.821229 3.1326094 -4.510278 -0.37580037 -5.2728944 -0.6832548 12.71185 -11.550844 -8.120432 -11.398013 1.138075 12.047875 -6.555666 8.358606 3.5631142 6.6577888 13.548169 10.6861925 -5.515645 -14.558943 -6.7828703 12.370971 -11.76894 21.462698 17.177736 -0.39351 9.159755 18.43778 -0.91747963 -16.336473 11.69855 16.393938 0.75642145 -0.81751984 -6.4577684 22.143356 6.1302824 0.24310318 -8.180296 4.6549497 18.867016 17.408485 -12.477829 -2.2971437 11.789132 -11.100553 1.5733335 7.740942 0.40735093 -21.4124 -0.5715382 -1.9166416 -4.6253123 19.895168 3.3686497 10.211726 -10.441598 -17.065659 1.5063229 -12.788285 -11.903183 8.539334 -18.17647 18.116383 10.495709 -12.294024 -0.5762649 -4.104746 1.7008095 7.6837754 -2.3154988 4.5969067 -7.6508465 15.283074 13.267368 -8.9218025 -12.4256 14.585833 -3.7706115 -8.076592 5.5272784 11.562636 -1.6930166 -8.014137 6.8778577 6.2709723 7.1316514 19.66561 12.529846 -0.23988566 -6.0842056 -14.834982 2.1510642 6.316996 5.204571 0.47027236 -5.7646694 -8.857997 -13.032996 7.725085 14.147307 -0.81428444 -0.90306795 8.875409 1.7652397 10.292203 8.529212 -0.6941621 7.7424793 4.733364 0.2408886 13.876655 4.710053 -10.902381 -1.5409731 0.78188765 0.4217885 4.697363 -7.360428 -15.23202 1.6052871 -21.873646 -2.1631591 4.8411603 -2.9592094 -8.366037 0.38697547 -4.415558 7.618912 -11.079117 -6.668133 3.8411727 2.8254354 10.603424 -0.9532841 4.2765613 2.9480956 11.309552 -7.29387 -7.7521105 -4.290052 3.8560586 -9.578136 5.2536664 2.5076025 -6.254766 7.158437 18.273014 8.074082 2.3919806 9.335105 -9.430578 1.6027379 16.322422 -12.603397 2.870464 -9.28945 2.1964517 -12.30535 -6.19687 4.0361485 -6.081445 3.197128 1.2126616 5.1485977 13.26082 -3.0497212 -2.4816322 4.1380477 10.219671 14.203056 16.46091 -5.0160613 6.578971 1.8146491 -4.8117514 -3.4288554 -13.545079 -5.178819 -4.199394 4.209353 14.133409 -4.552726 0.63676566 -0.55649006 9.8926115 -5.2426076 18.428228 -1.7010927 14.715288 -7.5239487 -1.9153266 -12.809408 3.3000002 -0.85908043 9.18134 6.054429	Tetrahydropteroyltri-L-glutamate(4-) is tetracarboxylate anion of tetrahydropteroyltri-L-glutamic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a tetrahydropteroyltri-L-glutamic acid.
129011100	1.8436724 7.6987977 -1.2644846 -1.3019357 -3.1977959 -13.83699 -5.0520806 -2.0068846 5.8778834 4.676568 6.3414836 -7.87946 -4.8818636 15.315957 4.5743203 0.72552025 10.416616 -3.1811476 -17.021978 11.634354 -6.6396165 -9.778818 -8.04615 -5.769916 -7.5590744 1.9205663 -0.48412955 14.165483 0.5216803 -3.9814982 2.5145037 1.1794741 4.157565 8.961455 13.015946 1.4497967 -1.8553419 6.341643 -0.8009599 -0.65971947 -8.828339 5.227459 5.1458335 -3.2337399 1.046337 -5.293283 4.4239287 -2.320097 -1.6990888 11.561352 7.4962187 -4.236909 6.243397 1.5781837 6.37456 6.1191173 -3.5037374 5.056467 -4.1338587 0.0017188042 2.2875855 -5.1258507 -5.004269 8.162376 -4.6748667 -1.8505926 2.8460817 5.423138 1.0926319 -3.068605 -1.3410579 3.9981897 -4.8971314 0.4782669 3.449633 -8.498471 -11.3189945 14.811927 6.511488 7.9673815 -5.025351 -8.040697 -2.677795 6.1099453 4.545338 -6.9018316 2.665287 -3.1288335 13.847021 -6.5289707 1.3628263 -4.633664 -3.5246546 3.432859 -1.688728 2.1247954 2.1063282 1.5731361 -3.3058064 -3.2316613 3.554979 -11.241401 -12.987894 -1.0962125 9.732845 5.217096 -5.667243 -8.477951 -2.895288 6.781447 -8.409691 1.7659272 3.623058 -1.7852589 12.666295 -9.480366 -0.18543153 2.147725 7.955905 8.547915 6.096047 2.9367301 -7.720729 -4.8509154 11.140992 -16.519745 14.574176 7.1974745 -10.0470705 9.130171 3.0121393 3.186095 -13.920189 7.5810637 17.997738 6.5884914 6.1041594 0.9966638 11.021051 12.409624 -8.156237 -1.1536223 0.95116234 6.0908847 10.884232 -6.9725366 -7.600727 8.376495 -7.817108 2.6606772 4.2539773 -1.5553131 -11.344797 2.5562627 0.8187925 2.2956777 12.95693 3.421785 10.061908 -7.88448 -13.286637 1.898996 -8.854422 -3.116659 -1.6847265 -4.8658614 19.292288 6.567514 -7.2263985 -3.499698 2.053299 5.3351054 6.4787126 -0.8533817 -1.825627 -1.8735974 4.804581 9.909203 -4.4870167 3.7673776 -2.2529116 3.93078 -12.077509 -1.8331053 5.505581 -3.305318 -2.0058026 -2.1799438 1.5341244 1.5804981 8.628121 4.062847 6.6081996 -1.073962 -1.6369201 3.5902903 6.558763 -1.3238 1.4205536 1.592503 3.8723824 -3.0199003 6.5819826 10.122839 5.730982 4.475641 0.07688819 0.196745 1.8812649 7.8093667 -0.6133122 0.699943 -4.840815 -4.162711 3.7943742 5.647213 -0.54470193 -2.3639722 0.38729516 -1.475306 4.514874 -8.888158 -5.713468 3.201286 -3.0950735 -9.330565 -0.9265945 -0.12017731 1.9582698 1.4455737 1.0531383 3.9593968 4.8272133 -0.9204806 -1.2538245 3.1857731 4.8457937 0.9956248 -4.9218946 -6.485642 -5.4626713 -6.277323 -5.932706 1.5030863 -1.4024595 -1.7292742 3.9504561 1.5592009 -2.711759 -3.9438295 3.108174 4.7545843 -1.480968 3.7588673 0.25762194 7.8691707 5.3028436 -10.566765 -0.045847774 0.44205397 -8.520454 -2.1614447 -3.8265321 2.2462792 -8.150277 -5.538233 1.7361088 -0.060973257 6.2832274 1.8913497 0.5568733 -2.2079194 -0.90149975 10.197073 13.941907 1.9571465 0.13966458 -1.8332826 0.2809982 -3.640733 -10.704553 -8.352692 -2.1133728 3.7185566 5.2602134 -10.132105 -6.3860126 -2.7872262 12.8007765 3.6050298 2.3802266 -3.992201 16.975475 -1.9597272 0.40117824 -12.218522 0.8864494 -5.8436255 4.2849627 7.695037	4-methoxyestrone 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 2-methoxyestrone having a beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, an aromatic ether and a steroid glucosiduronic acid. It derives from a 4-methoxyestrone. It is a conjugate acid of a 4-methoxyestrone 3-O-(beta-D-glucuronide)(1-).
5462244	-3.4628496 3.1978166 1.2008886 -1.541304 -0.92441654 -11.401635 1.75437 -0.107591 5.2352667 1.8501239 1.4061583 -3.722219 -3.2802157 1.7132535 1.1502182 -0.90647304 1.929874 -5.3929768 -12.811452 6.4948535 -4.768281 -8.9397 -5.641837 -4.5004816 -4.3361053 0.23729655 2.4803772 4.7587886 0.09067696 -4.372093 1.8477403 -2.3254933 1.4876735 5.929043 8.1640005 2.2605143 -2.9711819 5.546861 1.496578 1.9858397 -4.713822 3.0592926 -1.860877 -0.6036827 -3.4128814 -1.0652045 0.18255414 3.9066288 -0.87192494 10.964165 5.3365164 -0.84984815 5.013242 2.002526 8.515465 -0.44673365 -1.0635902 5.80358 -1.573431 -2.4410477 1.9588116 -4.4193754 2.6737342 4.5508227 -5.2762356 2.100507 4.7258267 2.4108722 0.50022924 -2.8813384 0.9798 3.7788007 -7.60091 1.162039 -1.7771156 -3.487719 -10.000759 4.7690587 0.48331138 2.8203595 -6.336503 -3.759159 -3.7123158 2.6762779 3.2212148 -3.3462348 2.902908 2.7716546 6.4312167 -0.92847544 -1.798236 -0.5698744 -0.17622969 4.7137113 -1.9930952 -0.6802817 4.7718167 0.9079509 -1.445575 -1.5500803 5.5719595 -0.35724723 -7.185478 -1.3088357 3.2776394 0.36969942 -2.845063 0.90785193 -0.20775713 3.5768085 -4.346662 0.6400881 -0.5526456 -0.687692 5.781355 -5.049037 -1.3760098 4.564975 4.6252317 5.251683 3.9775925 1.8322983 -5.508592 -2.5061123 4.035293 -9.554948 10.892779 6.2780657 -6.2912626 4.127172 1.9212811 3.4619308 -8.7880745 9.832155 10.64687 1.616415 0.88672644 -1.5897458 12.252625 6.5579667 -4.054395 -0.47245538 1.2312632 3.7616787 12.798211 -7.2683196 -4.224815 8.952487 -6.708878 0.21906058 3.456302 1.0813249 -7.0694056 3.636878 1.9311816 1.7149372 10.191882 5.301922 11.169058 -2.9282358 -10.6578865 0.28933334 -5.2549243 -2.2065792 2.0924249 -2.7766314 15.057386 5.496646 -7.406154 0.17230603 3.6124282 6.6607223 4.950057 0.018896535 -1.97296 -1.6337287 10.237845 8.906522 -3.6863732 -3.5563953 -3.3452098 0.17294285 -6.176976 1.5036477 1.8279854 -0.17311919 -0.43885309 -2.8444257 2.7806067 0.6318761 5.704714 3.4145107 2.9100847 1.0543184 0.73726135 2.6144564 2.3696575 1.6042084 1.8083665 0.75470906 -1.5480492 -0.30831784 2.7183797 7.609095 1.672714 -0.31343573 1.2580004 0.159347 1.0768126 3.816459 1.3542736 -2.3707395 -3.7385187 -1.2399592 -1.5083581 4.8707266 -2.9926186 -0.20167676 4.3151164 -2.0035965 -1.3701054 1.1617578 -3.0867217 5.8710613 -4.4042788 -3.709393 -5.215103 3.4191275 0.01525794 4.4692874 0.47324038 2.778742 -1.3286319 0.1833052 -0.5484953 0.5214155 4.350166 -0.4202163 -7.7356257 -2.7184975 -1.4661056 1.2364452 0.12704033 -2.0018213 4.0598254 -0.058944076 0.31165034 -3.4678185 -3.25537 -1.3026552 3.175655 2.2079756 -2.9846382 3.1448917 1.4778675 3.1789768 1.0154413 -6.859768 -1.9376298 3.1079888 -2.5778673 -3.9150434 0.61922836 -1.097441 0.9393521 -1.1232611 4.107545 3.2130911 5.583336 -2.9090292 0.8200435 -0.5741018 1.5378975 1.9070487 8.711004 6.565253 -1.3353784 -3.396004 3.0321732 3.1169643 -2.328738 -0.52206033 1.6713749 1.5778399 6.1442738 -4.3616343 -2.528613 -1.2930266 5.983304 1.6031847 5.7281737 -4.684415 9.757954 -3.5881963 0.8203096 -10.034305 -2.6246333 -1.5712032 4.985671 2.3429127	N-acetyl-D-muramic acid is the pyranose form of N-acetylmuramic acid. It derives from a 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose. It is a conjugate acid of a 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose.
45266600	13.960882 24.172466 5.227032 -9.706142 2.3609688 -30.74778 -7.7627378 15.883798 9.462521 21.231749 20.411032 -18.895784 -5.15908 17.184326 7.25919 -7.934411 15.22237 -5.154878 -40.2158 17.525034 -27.641169 -27.332212 -26.317516 -16.291449 -25.94425 10.680589 7.2945523 30.008373 -7.656278 -20.725533 -0.25038314 0.32594514 0.90177226 21.91672 30.111057 6.052994 1.6143923 22.041538 -6.133327 4.344081 -20.90462 0.9324398 5.859629 -7.9694414 -19.160137 -1.0499039 11.087507 -0.18113136 -5.3912616 14.010332 26.37913 -6.702757 19.90742 6.8528466 22.89133 0.3610404 2.617301 5.1719584 -11.134344 -12.246179 13.178593 -18.04333 6.6532636 22.646496 -8.129193 -4.6545243 10.787294 7.698475 6.595085 -4.5362177 -4.908235 12.076278 -26.516815 7.864081 1.8853655 -3.8086822 -23.505417 14.3354025 9.070352 9.179041 -11.55301 -13.025165 -3.4664617 14.291213 4.431887 -10.230194 19.299118 4.6636906 25.813885 -12.122114 0.3798527 -2.5539823 2.7929199 4.731791 -11.314749 5.3690095 15.493556 -0.1786991 1.1968628 -0.9189721 11.612799 1.3371294 -19.374458 -0.92523 5.913415 1.174794 -7.981923 -8.232289 1.6380789 28.986696 -27.409168 -2.8034837 -3.1115503 -2.5053253 23.347849 -7.2371035 -3.4655426 0.35830092 20.460691 18.93847 22.691917 -0.6989461 -30.013315 -2.5226934 17.622124 -33.402527 37.74805 19.364447 -9.15138 27.279182 15.040302 3.4109092 -26.278522 21.254486 32.762325 3.4321458 14.159176 2.408235 32.90703 22.840658 -6.806234 -4.788507 5.870977 19.669474 28.544767 -23.357233 -11.452475 31.900797 -27.321428 3.4659915 13.475841 0.58267593 -28.86749 2.425121 -0.7186514 2.0457838 25.795322 24.495966 28.611141 -13.665699 -22.20388 3.158116 -26.701412 -13.990391 -3.4211712 -14.376624 37.048706 14.230401 -25.459574 -5.0677824 6.0186768 16.120268 12.501549 -4.952525 -1.4837335 -10.064672 24.062891 20.37213 -0.563955 -2.9258864 -1.7675719 5.11042 -13.391687 -2.1745958 14.937822 0.1247582 -2.3210635 -6.4145484 6.8728995 3.0542555 21.555264 19.089243 6.512023 -9.099092 -4.9483585 8.655186 7.9205794 -2.141326 -0.51848036 3.1445153 -3.8907788 -8.473692 17.21072 24.389221 8.250701 8.670262 5.684328 -3.5528579 15.481145 19.543701 4.605351 0.98867035 -8.4945345 -1.3706012 -1.3681328 15.076386 -2.0634522 4.3923035 11.649952 -1.7245557 1.2550743 -16.40621 -11.497823 8.605916 -14.782598 -19.574875 -10.139861 1.1957808 1.6021303 3.5329213 0.45358938 11.477917 -2.1245947 -4.436519 2.8509204 5.075346 23.765326 -3.9616702 -2.6163504 -12.656645 0.94908476 -1.1016666 -5.681057 -4.256913 9.146678 -1.2925967 1.0397118 -2.1590245 -4.992758 -8.135178 17.184065 8.658244 1.8268492 3.427969 -1.1070681 17.204458 9.226449 -23.800865 -5.748756 0.6399038 -7.1919417 -6.4088902 -5.525069 -1.7435554 3.348282 -7.405339 7.580392 1.5128285 15.115903 -7.2786007 -1.800091 4.860628 11.318064 2.9230695 32.237534 5.5307126 -0.8489999 -16.778034 -1.6782967 -1.5985223 -2.8329692 -11.013814 -6.364145 0.4786196 14.04702 -18.31396 -12.726956 -10.986961 17.12341 -1.7712257 17.591244 -2.8754332 28.654093 -6.0830545 -0.4954183 -29.103899 -1.7309046 6.582579 9.041364 11.955732	Choloyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of choloyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a steroidal acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a choloyl-CoA.
102571780	6.050665 10.97175 2.496193 -9.020143 -3.0438175 -9.811783 -7.006888 5.598349 -8.805565 6.6064763 10.439301 -8.6470785 2.6925507 3.5316083 1.621708 -6.683594 3.893135 3.3306398 -15.843309 5.2591634 -6.6480393 -8.21925 -4.2010736 -10.794978 -7.1359415 5.4839015 7.960902 11.244077 -6.1032295 -8.831281 -0.8973041 -4.823113 -3.6780033 6.383512 14.157948 7.6832867 -0.5360584 6.3976526 -1.6951559 5.1239815 -0.73011994 -6.0790243 0.3212468 0.54580885 -7.765011 5.6117687 -1.7871262 2.5562615 -3.435314 2.7253528 7.587911 5.3597517 4.173352 5.1448417 1.2204442 -3.6265423 -0.6232302 1.8075782 2.0803475 -5.55404 0.51347464 -7.886554 0.83864963 8.180296 2.242531 0.56804734 4.1262527 -0.77486366 3.5320666 -7.679373 7.3177295 1.1625528 -7.280338 1.4254853 -4.875309 1.4217478 -6.4620504 6.9910645 1.953899 5.3251376 -5.873461 -1.1881659 1.055137 8.553447 2.1012611 -3.3411517 -2.2288957 0.87035334 10.532642 -2.6332996 3.0671952 1.7582489 5.3650975 -1.2516888 -0.7294523 3.388336 -1.8779011 0.117938146 -2.761835 3.5522642 6.239105 1.0807385 -7.064723 -4.6547914 -4.2144938 4.7793303 -3.9945242 4.618177 3.6894007 4.664914 -5.852141 -1.266383 -10.328897 -4.739547 1.1528105 -2.14549 -7.216017 6.7340827 5.579057 11.171781 12.437537 0.5877801 -0.19922957 2.6605518 5.5640306 -14.005207 9.351343 11.098764 -4.807286 4.8123364 9.220918 -3.0101173 -5.054251 2.9742167 8.529942 -6.5673666 1.0688486 -0.42804188 14.917661 1.5334954 -3.2737198 1.0610185 4.1881523 6.995715 9.931777 -14.7565155 -4.4787264 7.567987 -5.5353374 -1.3019979 -0.5875797 -2.0672462 -9.632049 4.081131 1.3568282 -1.9502634 1.4222095 9.571695 13.341158 -0.49205506 -10.685541 7.410488 0.4069106 -6.396927 8.435626 0.022062005 6.0900116 8.569048 -2.352278 5.528985 -1.5655196 12.334715 -1.4568689 1.2760974 -4.9034853 2.920581 13.609941 5.9504285 -6.1970444 -9.239621 3.0536225 0.45903224 -10.96541 -0.0871861 5.0249896 3.7615776 -4.6823306 -1.0913876 3.4365983 6.9010186 5.425303 12.870015 0.68976533 -3.6561515 3.5903726 6.6050835 6.8357058 2.849663 5.5058355 0.82970345 1.2565202 2.571785 2.235694 1.1434805 3.6590586 -5.047279 0.7956013 -5.010253 5.7090526 -1.7914549 1.0148323 2.1751904 5.433369 -6.022825 2.936976 -3.0096726 -1.4705642 -4.8573923 6.91261 -3.8426185 -1.9927518 7.032017 -3.6800196 4.2449856 -13.783036 2.5106354 -6.988913 1.6779921 -3.7658608 7.097171 1.9944375 2.9546142 0.030802205 -2.8193889 4.4210963 -5.805054 4.7221785 -4.17741 -6.279023 -8.447664 -3.632355 -3.1192377 1.1168656 -6.6988463 4.6960845 7.139248 -4.6849146 -0.5509202 -4.5890093 7.268229 8.156258 2.8217082 1.4383535 4.4575677 1.5227857 -6.20972 9.166648 -1.8255523 -8.488378 -4.0867734 5.1489224 -7.4622774 -1.9403757 -3.5060482 2.4811437 5.018347 10.069961 -1.7838969 8.594305 -3.2721171 -2.9009304 -2.476803 0.10437421 1.8307143 3.773159 12.10216 0.23914972 1.648744 4.792622 -3.3227258 -8.074922 5.7541504 -3.9098716 2.2164438 9.97478 3.4383018 -0.7376998 0.148095 8.961169 6.9780393 7.23431 3.2444758 5.1243935 -3.0381598 -0.60178316 -4.4289126 -0.74550384 2.9839513 6.067032 3.4004178	20-hydroxylipoxin A4(1-) is a lipoxin anion that is the conjugate base of 20-hydroxylipoxin A4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a lipoxin anion. It derives from a lipoxin A4(1-). It is a conjugate base of a 20-hydroxylipoxin A4.
92871	5.2289963 3.708075 -2.6127026 -2.1013803 -3.9055057 -6.762115 -8.231493 -0.9515375 2.9456592 9.146441 5.696687 -4.3605785 -0.66495246 11.013828 4.400151 1.6425256 9.556825 -3.1272364 -7.5719132 6.2288156 -5.54683 -9.320597 -9.497316 -0.99348336 -7.6046834 1.6921434 0.64816713 13.217658 -1.0678233 -6.603316 0.5607882 2.0189507 -0.69134283 4.8424244 8.8595915 0.2885809 -1.2968099 4.2831964 -5.42522 0.5351914 -4.993264 4.1227694 12.967733 -0.14545003 0.9677031 -4.209389 3.4664414 -3.133543 -3.0533986 5.6155496 6.2911773 -5.963965 6.532579 -1.6491338 3.0715683 6.7309933 0.43545416 5.788262 -1.206114 0.43715638 7.3989367 -5.6551094 -4.7348533 9.410292 -5.0724874 -2.73487 1.4028459 3.7413957 1.085329 -1.5551735 -2.8351967 3.0053973 -4.8444257 -1.1086475 4.7725654 -6.0836735 -2.3885987 7.1984873 4.1147046 4.3180346 -2.8581812 -2.529563 -0.21295379 7.400873 3.2059793 -6.661255 3.826861 -4.6742344 10.720238 -4.6166143 3.1176507 -1.1706078 -2.9938164 3.6225283 -1.6839464 4.6343656 -1.1397798 0.26214054 -5.05002 -2.2191374 -0.4003512 -10.161454 -7.858955 0.15258425 5.6363244 3.4685373 -7.0252137 -8.502077 -4.6309323 5.790388 -8.113563 2.437065 3.7747958 -0.081390634 6.569323 -5.5708303 0.27328655 -0.60825837 4.849722 6.911431 3.1593761 2.50426 -2.1059914 -2.4838192 8.162593 -9.882632 8.802176 3.8130603 -4.7194357 8.753786 3.5962505 3.060844 -9.205075 2.5174026 8.788181 3.3461092 4.2797313 3.2323499 7.703401 8.428123 -5.599352 0.4692921 0.84275967 4.9417996 1.2207713 -6.302815 -4.8610888 3.8360267 -5.088988 1.5288086 -2.7672515 -3.4893394 -5.8796377 1.8118429 4.5123014 -2.5546255 5.9491997 4.218053 5.580577 -3.7904582 -6.656861 1.9145169 -6.430027 -3.6658714 -9.667288 -1.9171312 6.1659307 1.522707 -5.50734 -2.8798401 0.60695726 3.5668473 1.2940851 2.299424 -1.5176299 -1.9643788 -0.29329157 8.687039 -1.1381689 3.885332 -2.65951 5.9778256 -8.002366 -1.649295 5.461909 -0.8891902 -3.672072 0.51300824 1.1695439 1.950698 7.2891617 5.5420585 5.688418 -4.809695 1.621598 1.6762931 7.344331 -0.9049783 1.709684 2.9790945 3.7440803 -2.7083273 6.4364395 7.481423 3.9186957 5.904349 2.9048584 -1.306177 1.8294392 5.690269 -0.003036365 -0.41873625 -5.061847 -5.3544836 2.8996253 3.4972801 1.3412951 -3.4123492 -1.8682475 0.2545451 5.7194743 -5.3044724 -4.009768 0.28006577 1.7986413 -7.5436096 -1.9240425 1.1167831 1.2888352 4.808889 -0.7107999 -0.5600705 5.61983 -3.130741 2.2919834 4.1095095 2.8665478 0.56750804 -0.1994307 -8.617255 -4.994975 -1.3671353 -3.7357197 1.7416466 -5.2298656 -1.2386351 0.5053881 5.632793 -1.0044953 -5.773511 1.915072 2.619135 -2.3068297 1.675795 -0.028093502 6.76158 5.7106905 -3.934203 2.4297998 1.1090689 -6.6338706 1.4898117 -5.532696 -0.6211011 -7.4238777 -4.6313157 1.7017181 -1.9749682 4.030626 -1.2614764 -1.083283 -0.55834156 -4.0478315 8.985307 5.6128206 -3.441903 -1.8133044 -0.65746784 -1.633818 -5.703647 -10.009469 -2.3723636 1.0649817 1.5626792 0.56737655 -8.251412 -9.688004 0.11114429 8.8139 3.8703918 2.4993706 -0.9543317 11.318956 1.273283 -3.9102461 -9.866042 2.1446335 -2.976569 1.8330822 4.934305	16,17-didehydropregnenolone is a 3beta-hydroxy steroid that is pregnenolone with a double bond between positions 16 and 17. It is a 3beta-hydroxy steroid, a 20-oxo steroid and an enone. It derives from a pregnenolone.
6328	-0.23990816 -0.37504572 -0.2678228 -0.488244 -0.9338711 0.3321563 0.6864957 0.20862731 -0.23409808 -0.13428673 0.26381123 -0.19810918 0.063151225 0.3666607 0.45402473 -0.5839354 0.12355867 -0.2637394 -0.60747904 0.79596347 -0.59037095 -0.65296924 -0.6625018 -0.08471502 -0.13963893 0.06780445 -0.21260501 0.25264606 0.40104914 -0.62405837 0.1532532 -0.19236964 0.012712181 0.3196417 0.5458863 0.024496362 0.04338352 -0.066045314 0.39179668 -0.18956023 -0.36176547 -0.072946735 -0.066965446 -0.40144396 0.34173438 0.39880556 0.6319412 -0.23547706 -0.16750614 0.52220994 0.56042266 0.04259898 0.0057103834 0.48343384 0.11357124 0.54994833 0.26492864 -0.06329884 -0.17395195 -0.1150845 0.22650819 -0.113202624 0.15452296 0.3172176 -0.49902695 0.5351698 0.28653234 -0.13986577 -0.4437974 0.17456365 -0.004336551 -0.15673393 -0.78063583 -0.46864468 -0.4197253 -0.19952774 -0.1260485 0.13787806 0.23988134 0.39614165 -0.3973894 0.27254423 -0.23094007 0.30590275 0.42429295 -0.19032909 0.20634969 -0.38155067 0.5616261 0.12754011 -0.28075603 -0.09321377 -0.12850873 0.09021775 0.10629183 0.533743 0.4413362 0.25371224 -0.14497566 0.105559155 0.5921353 -0.43499357 -0.15332767 -0.043153808 -0.30840826 -0.117593 0.17821687 0.13923658 -0.18184128 0.18260252 -0.13888481 0.12027992 -0.40324378 0.020824926 -0.2547207 0.042921588 0.2302837 0.16896528 0.12961242 0.41322842 -0.22433765 -0.032382302 -0.0024325922 0.4017346 -0.085263886 -0.28963596 0.107735164 0.16277356 -0.016504414 0.09452658 0.7058151 -0.3060181 -0.9642657 0.36109787 0.24353191 0.34533727 0.009942725 -0.30101174 0.8170106 0.29955032 -0.21736093 0.30901375 -0.29361826 -0.11500227 0.79658306 -0.98628736 -0.46278667 0.58048195 -0.09581503 -0.012421346 -0.105361655 -0.31692016 -0.6997439 0.27574077 -0.051138595 -0.17144643 0.3600765 0.15499568 -0.4163605 -0.24767739 0.109126344 0.0671078 -0.26719436 -0.027663141 0.09829591 -0.5642461 0.9429577 0.59707725 -0.3172748 0.29600206 0.2963913 0.4547049 0.15231986 0.025313899 0.06709218 -0.11456749 0.39017838 0.12880057 -0.34777868 -0.06538646 0.28675848 -0.0011872835 -0.10064449 0.20418003 -0.22226208 0.030971691 -0.68962526 1.0061222 -0.15448512 -0.012273699 0.2838645 0.34163287 0.04266137 -0.13888183 0.17297629 -0.50183755 0.018997237 -0.08597609 0.3916098 0.23851171 0.09807453 -0.59758 0.5191145 0.27165967 -0.47589153 -0.27839416 -0.2996266 0.019044653 -0.26179734 0.12995034 0.0930605 0.43294024 0.26889235 0.4777377 0.60388863 -0.099593565 -0.5397685 0.639871 -0.04267852 0.6777762 0.5360427 0.05805683 -0.29014438 0.18372042 -0.3872194 0.085928276 0.21689206 -0.22285472 0.26868594 0.16959503 0.33974755 0.60119724 0.052411802 -0.2946025 0.28404298 -0.13882108 -0.38403213 0.2308691 -0.15535407 -0.038229212 0.14745545 -0.31503004 -0.31714034 0.0517063 0.10027313 0.024757162 0.43765396 -0.10264713 -0.7235575 -0.217426 -0.18997706 0.3546077 0.85033935 0.23502816 -0.17614484 -0.03987114 0.08282885 -0.3214534 0.49567056 -0.32522905 -0.46913177 0.11289893 0.050651714 -0.13621302 0.020755772 0.05760099 0.6421886 0.017086372 0.63057894 -0.22948937 0.11287159 -0.070897244 0.10540658 0.3354469 0.29185766 -0.8074682 -0.11317822 0.351607 0.18308958 -0.17167848 -0.39079958 0.01325614 -0.65731 0.35415304 0.6935929 -0.1537199 -0.16060746 0.41628513 0.103013806 0.2264861 0.45197487 -0.36956298 0.26811585 -0.55819994 0.1433545 -0.3675173 0.015778176 0.2474085 0.37093365 0.061543956	Iodomethane is a member of the class of iodomethanes that is methane in which one of the hydrogens is replaced by iodine. It has a role as a fumigant insecticide. It is a member of methyl halides and a member of iodomethanes.
5363137	6.1477065 3.4888244 0.6066122 -5.167779 -6.5000386 -4.129885 -6.1919246 -0.39416802 -4.344986 8.005442 15.040208 -5.8625226 4.953442 4.686435 4.485267 -4.8766046 10.66831 -0.9722869 -9.965786 2.1937482 0.68786895 -8.707654 -4.4186745 -3.8628373 -7.974534 0.7895256 4.95815 15.240431 -2.5284343 -9.422614 -0.679649 0.6423958 -2.4248345 4.5994296 12.484079 3.4892848 1.7307576 2.6718893 1.5640798 1.2646179 0.15947442 2.031979 6.3556414 -5.3652544 -1.1447977 3.3565602 -1.4330559 -2.319199 -2.154739 -1.1832169 7.3986754 -2.149342 0.60192037 3.2767348 -0.19118826 5.5507226 -3.6549597 5.5079613 0.20105541 -2.9132268 7.331426 -3.0099833 -1.8713471 11.229442 -4.195659 0.90658116 4.062375 3.4062262 4.5338044 -6.5386515 2.3550553 0.46691346 -10.186585 -1.6227033 -0.29278052 -2.0983942 -5.3561816 8.686333 4.836344 5.6756887 -4.568978 -0.89616764 -1.4096419 10.58019 1.7302855 -4.229323 -5.3502793 -5.8142405 8.49353 -2.4952593 2.5059013 -0.63320005 1.9121255 3.3867638 -2.00145 3.550532 -0.18225238 -0.083859295 -5.343261 -0.8005253 4.4199295 -8.326905 -4.40518 -1.3389032 0.9297602 5.8249807 -3.9491086 -5.468581 0.43136206 5.108677 -3.489041 4.0350494 -6.531515 -6.9574003 3.8144047 -4.4926853 -4.2122784 4.306413 3.9093769 10.322554 4.119075 0.4085815 6.026537 -0.053068817 7.2179046 -11.64673 8.319224 4.297765 -2.5212753 6.352127 -0.6435391 -0.9415169 -10.022775 4.6461034 6.6458116 0.16316797 0.16916975 -0.9028248 12.385391 7.8616123 -0.47347873 -0.11634194 1.0395343 4.712418 3.1214035 -14.732122 -7.9616423 5.625013 -2.140977 -4.244913 -7.6782904 -1.1075554 -6.4046082 4.628588 6.681242 -4.228001 -1.7838637 5.8156476 9.222556 -5.5866995 -6.086654 4.9770255 0.10208592 -4.036542 -1.5290697 2.2266715 6.416986 9.065076 -6.999306 -2.0605536 0.35508442 10.464099 -1.6260651 3.7827888 -4.9832363 -0.67530715 3.9894366 5.041856 -2.7226486 -0.70501566 -0.7881267 -0.9838586 -10.646215 -0.491354 2.341523 1.5128634 -10.13654 2.4222844 -1.9927785 0.17701629 6.4212556 5.7442245 4.5663953 -4.754398 7.354928 3.3547716 11.796962 -4.0872874 4.401748 3.684796 3.237256 4.769391 0.6896426 5.826919 -0.8949058 -1.0939512 6.6525807 -3.9712024 4.6396275 -0.70521736 -1.0670286 1.8187118 1.866779 -6.324969 7.132344 -2.5928154 1.4515876 -5.1261215 2.138617 3.7059019 3.8977964 3.4321826 -6.551486 -0.09731287 -3.3687034 2.0410192 -1.6543518 2.780948 1.6758409 6.703043 -0.27807224 3.4227126 0.7820017 -4.1008215 0.96190494 -1.7595077 -1.9126999 -4.345106 -7.1047206 -10.748047 -3.279156 2.1580505 -3.8199234 -0.59425867 -4.719745 1.3524718 -2.5235782 3.4790776 -6.2325525 0.8491343 2.8807862 1.522842 -0.58360744 0.5735708 0.2055894 0.28535518 5.030606 -0.22861591 -0.053573243 -4.6576476 -3.6096714 -2.9337213 -5.805317 -0.6242043 -4.201632 1.6277398 6.1017256 1.0740364 5.2709785 -3.368545 -1.343198 -3.3500164 0.55731595 7.476544 -0.7891862 2.5828495 -2.1398542 6.725351 -1.2244952 -2.5692775 -11.966175 6.4286547 -2.074164 1.5396445 -0.63422024 0.47564173 -5.4666295 1.5788938 6.3680305 6.8944397 6.637291 0.8416216 4.49616 3.304571 -3.856345 -6.5674663 0.53430474 1.0406425 3.7942293 4.5504656	5,6-epoxyretinoic acid is a retinoid obtained by epoxidation across the 5,6-double bond of retinoic acid. It has a role as an antineoplastic agent, a human xenobiotic metabolite, a rat metabolite and an EC 4.1.1.17 (ornithine decarboxylase) inhibitor. It is a retinoid and an epoxide. It derives from an all-trans-retinoic acid. It is a conjugate acid of a 5,6-epoxyretinoate.
5394	-0.9553044 4.5070047 -3.4512863 -2.7179298 0.5727439 -4.2916465 -5.7343206 4.1469617 1.5563024 1.8913488 3.5883617 -7.5701685 -0.81489754 5.9825835 0.34368342 -3.418287 2.534965 0.13379881 -7.48739 3.0215464 -2.9722004 0.13811499 -4.605914 -2.6477008 -1.8247294 -1.4607413 -0.6682619 2.8701448 -0.97838116 -5.2109237 1.5786958 0.8014579 1.8551565 4.1062098 3.0816226 0.28564793 1.6334456 1.2290796 2.0913792 -0.9284507 -1.9955083 1.7907336 -0.43739483 -0.7935103 -4.6741056 0.00512062 2.6914425 -1.9385403 0.2781919 -0.50179625 4.068769 -1.3322215 1.4806125 3.218421 -0.2800386 -0.31355572 -0.8371825 -4.011075 -4.123375 -2.902827 0.37004256 -1.630964 0.82225096 1.9442447 -3.8411593 0.14645687 0.42652285 1.8890516 -1.6712794 4.9061975 0.68794966 -0.42882478 -4.05359 -1.433788 -2.6162674 0.3310496 -3.095808 2.1788876 4.5940585 5.243394 -0.6302699 -2.950281 0.52989167 4.8757453 -0.96065587 0.28839573 1.7854698 1.3712888 3.5763195 -5.4863825 -4.027631 -1.7454473 1.2048094 -0.27102622 -2.6278076 0.88173527 0.51227283 -1.3567302 -1.1247045 1.0266197 0.10340221 -1.6758361 -3.8487844 0.8246556 1.9891324 -0.8508755 3.2963786 -0.61388767 -2.7463927 4.453043 -0.74350476 -0.48206037 -2.9448595 -3.1151354 5.5090857 -2.4862125 2.7795432 2.6602027 4.140982 4.182216 1.945077 -2.729813 -5.124452 1.1099222 2.5127811 -1.7968013 8.425932 2.825108 1.0156522 2.7825367 3.5728054 0.68587273 -5.957796 4.272925 7.663745 0.5157774 1.7234036 -0.22709401 5.123115 5.706051 1.6486876 -1.8179342 0.813609 2.6406262 4.785731 -2.1647122 -3.3756382 6.086225 -5.756304 -0.48674607 4.8296723 -0.6064826 -6.5987988 0.16103272 -2.0817158 -2.2703235 3.2966998 2.9607496 2.5763118 -4.401321 -1.7938856 -1.3154371 -6.665214 -1.0342863 1.482917 -7.1251655 9.4000845 2.7148864 -1.6849937 -1.3542066 -0.5219603 -2.8111625 7.323906 -0.78385603 2.686771 -1.7732626 0.9931968 -0.00050026923 0.41971272 1.995281 2.7433102 -1.7627726 0.18552238 -2.434267 4.1217217 -2.2805917 -2.7275121 2.4384542 -0.75266194 -0.88345283 8.28997 -1.2863425 -0.63327765 -1.6611421 -2.2413611 -0.13852125 -1.6686311 -2.7546935 1.0169885 0.23141605 2.3692288 -3.9362571 -0.74047685 1.535403 -0.58858216 3.031981 3.100486 -2.5863135 5.2078166 2.5032463 1.5236776 3.975444 3.7529676 6.8803425 2.8180273 4.8534217 1.292058 3.1753001 -2.7085195 0.48905972 1.2833067 -9.352763 -4.3281918 -1.0214663 -4.951293 -0.315462 2.521933 -6.035534 0.00914982 -2.9106312 -1.162154 3.5094786 -1.4100118 -1.498083 0.06601921 2.6473255 1.6513393 0.03491521 2.1606688 0.096910775 0.99939215 -4.5935297 -4.9768877 0.0073353946 -0.27036983 -1.9663606 3.9469092 1.0433304 -2.1710076 -1.8871238 4.957671 2.1232357 3.4350433 -0.052796483 -2.4138737 3.0293694 1.6692946 -4.7009315 0.401711 -4.7732472 0.2246399 -2.9015858 -3.4432015 2.1885543 -1.8079525 0.17237394 -1.3788438 3.3677511 0.23241912 1.7178557 0.62376505 -0.15339456 3.331886 4.0984945 5.79742 -3.1363032 1.9724741 -0.2569666 -2.9951038 -1.330626 -1.6414528 -2.0635421 -0.9609927 1.4790267 1.0110116 -1.7451875 1.0618554 -1.872106 -0.78075504 -2.9554832 2.7227268 -0.30252278 3.2941737 -2.9645183 1.2605906 -3.6786778 1.2711194 3.602597 -0.08746523 1.4952914	Temozolomide is an imidazotetrazine that is 3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine which is substituted at positions 3, 4, and 8 by methyl, oxo, and carboxamide groups, respectively. A prodrug for MTIC (5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide, formed by spontaneous hydrolysis of temozolomide in the body), it is used as an oral alkylating agent for the treatment of newly diagnosed malignant glioblastoma multiforme (concomitantly with radiotherapy) and malignant melanoma. It has a role as an antineoplastic agent, a prodrug and an alkylating agent. It is an imidazotetrazine, a monocarboxylic acid amide and a triazene derivative.
15391342	-0.68038106 2.8470972 -3.5616531 -1.0879728 -0.503713 -7.313939 -7.0980906 1.3335398 -1.1318414 3.8830128 8.02386 -8.302364 -0.5120114 13.391583 7.437808 -1.1121447 6.9772463 0.68801856 -11.399773 5.102007 -3.455253 -7.269423 -2.6092675 -3.2453876 -0.07689349 0.75811905 -2.7329679 11.607429 -0.116776474 -3.6976788 3.065313 -2.9910116 4.7794304 5.814144 2.4447634 2.4391685 0.29035679 3.1202362 -1.4603767 -5.483215 -2.945556 4.2609415 4.763197 -8.106927 2.2910492 -6.542681 7.2971196 -5.0023084 1.0150232 5.961346 6.0467315 -3.9288406 6.306615 4.3899536 -1.5581864 5.128832 -5.752978 -2.1333747 -3.9574265 -1.6270984 1.7986338 -2.7999976 -4.9292064 4.3520346 -0.5237654 -4.3384786 3.0161338 2.9540915 -0.930222 1.9650992 -1.1527085 -0.1753529 -1.4075959 0.47330785 1.384238 -4.2090864 -5.583766 10.735262 8.084548 5.903527 1.4649138 -3.3352244 -0.67758954 2.059186 1.5330397 -4.270622 0.27190575 -7.0822763 11.00288 -3.9865644 0.2697947 -5.637732 -1.1143222 -2.2269852 1.0851072 3.5758605 0.066567965 2.1436725 -5.722496 -2.7244592 -0.79598916 -10.362436 -7.4043236 -2.9905734 7.166452 5.193061 -1.2092452 -7.611686 1.5443628 3.0228603 -4.9793134 -2.1327868 -2.3782606 -1.9184486 9.433497 -4.694918 2.2711077 -1.2129291 4.366343 6.8755474 3.5210176 1.2837563 -3.034418 0.15539761 10.904635 -10.687183 6.869425 5.719726 -4.5714664 4.6498256 2.3233914 1.9551723 -8.945287 0.7018467 10.422124 6.928466 -0.052964896 -0.6730383 2.50472 8.032387 -3.124984 -1.1520374 -1.0386455 4.5782228 6.75353 -6.777308 -3.190683 -0.28832197 -7.276157 0.5950257 4.394657 -5.06546 -12.5175085 2.629462 -2.3369424 0.45694542 5.6353207 -0.3390324 1.2162465 -7.7793603 -3.7886257 -0.18965282 -1.6404778 -4.582176 4.9614677 -1.9032152 10.542201 6.2530217 -5.2940435 -6.092021 0.23142312 4.3775163 5.14914 -2.0338583 0.74932873 -3.563384 1.8971801 2.4189594 -5.027545 3.6922271 3.650723 1.1271294 -8.802801 -3.8958337 5.1287894 -0.8400965 -8.172386 3.1596863 0.29836765 2.8511178 5.3033495 -2.311457 -0.11113644 -0.6465659 -3.777559 -2.012365 6.534293 -2.0470483 0.24797595 0.25076807 3.5814185 -6.698388 2.723898 4.453571 1.3490834 0.8987906 -0.23210065 -2.5411034 4.007068 2.2443488 -2.8940792 6.2143474 0.572814 -4.302791 5.6549606 1.9779145 -0.3604552 2.594912 -2.5091825 -2.6445055 6.5411415 -10.473116 -6.755142 -3.2240975 -4.8514924 -3.2763784 5.8199477 -2.2674031 2.5638847 -2.1104708 5.0228157 8.997719 4.290451 -3.552985 -1.1577835 1.7583698 -2.1156547 1.5432836 -2.6868691 -6.4667916 -0.78518295 -5.705059 -6.3080525 1.6162099 -1.9974136 -2.8913047 4.1985946 1.1437016 -5.1004725 -1.7487632 0.8562334 7.489348 4.215348 1.1044023 -3.3954523 0.52098656 5.1227508 -5.2510633 -0.066579565 -6.8011446 -3.3653164 -4.116885 -6.022244 4.238665 -9.68621 -2.6768727 -1.8286102 -0.016208608 1.7080791 4.316659 3.3342116 -4.6348567 -0.7660995 10.47769 11.144046 -5.2016783 4.5771694 7.503928 -0.03424263 -2.1889186 -12.251547 -6.897534 -6.23304 9.484122 5.1641 -5.3987656 -0.49391425 0.36678472 8.867617 2.1863508 1.9878147 1.2474089 10.468558 -1.856716 0.7842243 -6.9775023 3.1259563 -3.235018 1.7921331 7.311711	2'-O-methylphaseollinisoflavan is a methoxyisoflavan that is the 2'-O-methyl derivative of (-)-phaseollinisoflavan. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a (-)-phaseollinisoflavan.
44593371	9.4745035 15.283064 4.4912233 -4.2457676 -7.418575 -28.505764 -3.3182724 -4.159073 23.104042 15.673643 12.633375 -15.982517 -19.18453 28.315104 11.546347 -1.3951567 29.5834 -14.333718 -44.44998 22.161182 -10.238139 -36.049454 -27.469158 -2.325422 -27.018175 7.1679845 -0.6095747 28.543678 4.4522333 -15.083797 10.845205 1.9413145 1.8097922 20.378637 41.698067 -5.5340757 -8.523615 20.707695 -5.473028 -3.9132602 -28.61445 12.156509 18.620203 -3.3678212 -5.4026155 -1.7479666 0.19358519 7.8527594 -7.6211886 33.903713 17.95678 -16.223425 18.293938 1.1399574 22.576496 17.505535 -7.8515983 28.335073 -8.73526 -2.344855 17.8095 -22.703686 -5.156458 31.535938 -13.769647 -9.482731 9.644673 11.488851 2.3447115 -19.792542 -11.983493 4.8065925 -22.586145 4.63677 10.115246 -13.369878 -22.602604 33.901047 4.8836308 9.763935 -17.125051 -11.853842 -7.1597104 16.022587 8.762016 -11.145567 17.078657 -6.1113987 26.259089 -10.578164 7.2807927 -5.0698895 -9.9123 4.3768315 -5.9530087 0.67764205 10.2927685 9.112221 -8.243373 -11.123043 16.888515 -17.49777 -26.047861 2.0666547 24.993744 17.324888 -9.926419 -13.781195 -4.427499 20.401602 -20.619652 18.932878 14.649982 -4.364901 35.45878 -21.913275 -7.8660927 3.4564047 24.996725 22.34632 16.900843 11.812702 -21.888132 -8.380362 22.977066 -45.927544 33.046562 15.321085 -23.623026 20.7944 -3.7103832 6.330407 -30.266571 24.177858 42.934437 14.420284 14.898028 -1.6841873 31.730509 29.369146 -18.362932 1.1584301 9.048125 9.750437 28.4931 -16.936697 -22.37667 29.352081 -21.93344 1.2011296 2.7952106 5.8985715 -17.598822 8.151879 8.369916 8.882093 30.741543 20.341913 37.00522 -12.370093 -31.182281 2.3893988 -18.064535 -3.1358526 -11.380137 -0.8814994 54.90534 13.376634 -23.446142 -8.898781 14.965161 24.290691 10.194951 -4.03606 -10.203464 -2.3065825 10.965525 22.93561 -7.810851 2.6237998 -25.363985 9.621694 -25.385235 0.6355336 8.806118 -3.5733037 0.49734795 -11.584042 7.729483 -1.1381907 18.696598 11.85116 7.869455 0.76467866 10.071051 11.930885 11.712906 -1.6442161 6.220172 7.874702 7.8344636 7.8181853 13.683155 30.921099 15.155455 4.848331 6.078917 1.0050998 2.5925567 20.120184 4.55501 -7.5033026 -23.052998 -17.310108 -3.7857563 14.545165 1.4129404 -4.262518 6.541572 -3.7588284 6.164416 -13.242855 -7.4973 11.233255 -2.6064248 -27.931076 -18.296461 7.367289 10.859015 15.467115 -0.44017875 4.238527 10.892507 -0.30039716 -1.0443428 6.9752336 19.84513 0.6460787 -24.27012 -23.792467 -12.282105 -3.1711047 -10.832477 3.275339 2.8027928 0.0299076 -0.047979593 -0.1498994 -10.456245 -12.555368 5.2086916 4.8503833 -13.072163 10.305036 10.420709 26.720406 6.1645303 -27.894295 -5.4196973 5.830353 -25.33427 -4.4507213 -3.5535004 -0.70395327 -2.1955254 -15.830198 12.403074 5.1978993 21.236778 -5.6262403 3.3981526 -2.0620542 -4.878835 14.326164 33.70097 18.948603 -4.264726 -6.1293645 2.7542405 1.7810285 -11.655303 -13.145123 1.1688453 2.9037108 10.1074505 -21.416372 -27.837698 -8.701489 29.406118 10.61438 12.10759 -12.53832 45.11428 5.762581 -0.77658784 -38.87152 -1.4783922 -12.69342 14.022593 14.035501	Lysikokianoside 1 is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as a plant metabolite and an antineoplastic agent. It is a cyclic ether, a hexacyclic triterpenoid, a tetrasaccharide derivative, a triterpenoid saponin and a secondary alcohol.
53232	4.833475 7.7506046 -3.8303027 -1.2278095 -2.4297824 -7.4380302 -7.7246785 2.3514977 1.8198514 8.536433 1.4374931 -5.539469 -2.6146815 10.01152 2.0967925 0.23323755 5.9060135 -0.510699 -12.947689 5.979264 -6.5535674 -11.981572 -6.837975 -2.729239 -6.3909407 3.8887746 1.2515391 12.425282 -0.56280947 -7.05402 2.5228128 -4.0038257 -1.710238 6.488827 11.825637 -1.4151125 -2.5676606 6.5439296 -4.60309 -1.3668919 -4.1463346 4.150786 6.854219 -2.3317037 -3.2617166 -7.131456 1.1038843 -0.33635098 1.3204285 9.394716 6.784555 -4.200671 7.853351 -0.5028554 5.079548 1.5570604 -2.0800931 1.3193341 -2.8859735 0.13762018 4.8147073 -6.397162 -1.8766509 10.839553 -2.190531 -2.275954 3.307729 7.6809406 2.3259826 -3.9261243 -3.0443707 4.5824194 -8.702532 -0.06985263 2.8593884 -4.293496 -7.717439 10.55767 3.2241414 6.6221213 -5.613932 -0.70070714 3.029529 6.463316 2.82039 -6.8166413 4.7833223 -4.8761277 12.445866 -7.4572077 1.0796778 2.2151384 0.15507348 -0.045341328 -3.4211662 3.4773269 -0.0780975 2.0007362 -1.4284194 -4.8625097 1.1641997 -6.8050723 -8.978348 -0.88225424 7.8343654 2.99088 -3.0234814 -6.2684107 -3.7585807 6.8359365 -5.386541 -1.8908749 -1.3900436 -0.9352311 8.220857 -4.471298 2.6140687 3.3828955 7.238921 4.9670405 5.417169 0.7252171 -5.930586 -2.0258868 7.6331334 -13.384078 14.593197 5.21906 -5.325823 6.9591556 9.223775 2.720723 -10.434772 7.4206243 13.06463 2.3278956 3.9523013 3.9889243 5.6910872 9.43894 -2.7500818 -1.2150337 -3.4487236 3.399568 7.357569 -4.5527263 -4.1687617 6.524682 -7.580494 2.218985 2.284179 -1.1560057 -12.436026 1.9788431 -1.1876096 -2.375102 10.565553 5.9805503 7.889939 -5.895629 -11.80846 1.2863559 -5.3150606 -4.7299795 -0.4635474 -2.361797 12.603332 7.846647 -10.450044 -1.4925783 1.0087687 8.474523 1.8275299 3.6180944 -3.2193456 -2.5904398 3.1636643 9.997847 -1.9406447 -0.75502 0.9424488 2.9825895 -8.153422 -1.7220448 4.1348023 -3.735126 -4.6408362 0.38645148 3.9548697 4.4155774 4.05472 7.458289 0.17435247 0.35874575 1.0033396 1.5807228 4.6035295 2.2319748 2.1766512 6.248617 1.1897329 -5.989569 3.8071377 8.880819 2.7696028 1.8007987 2.053856 -3.3128004 2.6333067 4.1872873 2.8463566 -0.22398204 0.23815244 -5.816447 -1.2769289 4.552727 -0.44659698 -3.323847 -0.780447 -6.1589484 1.3524476 -6.354099 -3.145912 3.4979398 -8.051708 -5.878445 -7.189659 0.972706 -0.3457342 2.0268862 5.6230173 2.2901084 4.35796 -2.9063702 0.23859438 1.8530723 8.437221 -0.07986997 -3.9900057 -7.4022503 -4.827265 -3.8320267 -3.702477 0.9584868 1.1435533 -1.6987934 -0.12626192 -0.7658216 -3.8033545 -7.7270865 5.7945595 4.635321 -3.6786797 4.271403 3.0117943 3.706574 6.350391 -7.418169 -3.322485 0.7673763 -4.1617455 -1.15849 -5.445692 -2.0129757 -4.315371 -0.67640626 1.1528698 -4.167781 5.101644 2.0855947 -0.2526273 -3.2761128 -1.1354986 0.4234369 6.5706215 -1.5765302 1.3910624 -2.6061182 1.3150227 -2.9687753 -8.323163 -3.216434 0.39767766 5.9055605 4.986867 -7.356394 -5.8803415 -2.8072813 7.8393016 3.1221569 -0.75419205 -3.0919113 12.992044 -1.9354751 -2.7416182 -13.180567 4.1057734 -4.863155 -1.2771994 8.210097	Lovastatin is a fatty acid ester that is mevastatin carrying an additional methyl group on the carbobicyclic skeleton. It is used in as an anticholesteremic drug and has been found in fungal species such as Aspergillus terreus and Pleurotus ostreatus (oyster mushroom). It has a role as an Aspergillus metabolite, a prodrug, an anticholesteremic drug and an antineoplastic agent. It is a polyketide, a statin (naturally occurring), a member of hexahydronaphthalenes, a delta-lactone and a fatty acid ester. It derives from a (S)-2-methylbutyric acid and a mevastatin.
10076166	-2.2647486 9.883524 -2.7599418 -11.850038 4.7847586 -14.979967 -11.979467 8.468155 -11.368376 7.4241247 8.636554 -10.567869 4.29755 -3.8227706 2.4817204 -8.155331 2.797184 0.63043374 -15.187902 7.163483 -10.513662 -4.7035418 -2.3386095 -14.7381935 -0.24538407 2.2879474 3.897581 9.946828 -8.5655 -12.968774 -2.8680294 -4.665708 2.2122855 7.8091702 0.042862173 7.6878157 0.9689063 8.185188 1.9438162 10.118004 -8.214769 2.638372 0.9316218 -3.5870605 -12.248395 -5.325814 6.8459263 -3.057214 -6.615624 8.079649 12.076164 3.6188955 4.809311 6.0343227 2.487753 -4.1557884 0.031607367 -4.151547 -7.1425934 -2.5487173 0.62892115 -1.919084 5.2665524 3.632271 -3.9144266 7.5675144 2.6359117 1.8161366 -1.3790929 5.1220937 2.263093 8.0023365 -10.894049 4.5539365 -6.902422 -1.3494447 -7.5770597 3.414239 5.30216 13.51483 -6.0416346 -9.226489 -4.8933396 6.211015 1.8558608 -4.8348765 1.3505332 2.2910361 13.089062 -2.1467228 -2.2228103 -4.801385 -2.7188876 8.293664 1.017996 -0.122093774 0.82120025 -4.631488 -8.960132 3.7969933 -0.47007725 1.2375574 -8.301124 -5.3029985 3.3398292 -2.903251 0.41277274 -8.205039 1.0334256 8.379071 -9.853036 -5.4579 -10.889972 0.3547522 9.261557 -7.1751328 6.1705675 4.6477313 -0.18154946 10.622018 4.2974696 -4.2098346 -7.741338 -2.2518575 11.922125 -13.087062 11.751808 16.028479 2.5824554 5.445784 15.64758 0.6152809 -8.727072 9.343305 8.9459715 -0.6801268 -7.108962 -6.5985117 11.380723 4.186247 -2.114991 -4.4704094 3.218176 8.976755 18.211075 -15.333003 -3.0657566 8.161821 -14.555161 1.9274913 15.307213 -6.9209104 -10.587183 3.4284706 -3.8598423 0.2075268 9.32488 4.4651103 8.808369 -11.446404 -11.94809 -2.660789 -8.515918 -7.88274 9.9174185 -8.32153 19.675589 7.0693083 -8.927645 -4.083893 -3.8375673 0.41118705 8.472952 1.3984725 5.8242607 -8.823993 14.086705 6.9459076 -17.981253 -12.254772 15.641556 -1.6611542 -9.480272 2.2073936 9.673026 6.1147623 -9.406917 2.3310726 -0.24277908 6.188484 16.486267 2.5917332 0.26868567 -5.58137 -10.748095 -1.3172065 7.3619323 4.989456 1.8013201 -3.2007926 -6.020301 -16.917978 3.288212 8.225107 -1.8663363 -2.0450494 5.597992 3.4774034 10.419253 8.389328 -1.5905771 9.209495 4.0594907 -1.6902009 7.816883 5.4615784 -11.762945 1.6124738 3.1962533 -1.4803987 4.659331 -5.353175 -11.602282 -0.76880306 -16.081924 4.9303145 5.6772337 -1.0413836 -7.3044252 0.6594796 -0.7864265 10.080295 -7.212655 -6.381553 -1.7382174 5.132478 2.7712164 -0.038097747 2.5073664 -0.10805994 5.7602544 -3.594796 -3.9630532 -1.0335214 -0.15874729 -6.428431 5.3752494 -2.2024696 -7.1567516 8.457515 10.302092 8.057154 3.9906273 0.89218605 -8.086074 2.4726067 11.036496 -8.417204 2.1250753 -9.2149725 0.968997 -9.561028 -7.1536846 1.8398365 -3.7207835 -1.728903 -2.4024343 8.4140415 6.487136 1.7066455 -3.2273755 -0.638839 7.05776 12.057702 14.809821 -6.027702 0.32570067 5.9712067 0.36386454 0.7477275 -11.600785 -9.665426 -4.5699344 6.9474006 10.617532 -2.0529068 7.806187 -1.2617568 7.4212656 -4.4941263 11.937096 -1.9298127 10.579034 -2.0461807 3.1085408 -10.53364 4.964976 2.3197534 5.0476146 8.806804	N-carbobenzyloxy-glycylglycyl-L-arginine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of N-carbobenzyloxy-glycylglycyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a tripeptide.
10098804	9.418544 11.615601 -1.481111 -11.881999 -5.0405245 -11.455504 -8.482769 3.95606 -8.505438 8.111996 16.962748 -10.264749 8.636038 8.522002 3.2092652 -7.195661 11.622478 1.3776482 -19.599497 8.792278 -6.196484 -12.771816 -5.4010415 -10.000823 -8.366749 -0.32454184 9.30034 19.44293 -7.382166 -9.848313 -1.289686 -4.0387883 -2.0747776 10.143624 16.433046 9.496043 1.509019 5.403273 0.28119737 4.4064445 -0.67103326 -2.9389153 3.5834827 -5.276101 -4.784228 0.5724082 2.2753208 -3.5058289 -4.0829425 4.040091 11.405403 3.3509383 2.885662 6.5251336 -1.5226153 2.691568 -3.7152321 3.780851 0.2020525 -5.1553726 2.0822268 -5.2437644 -2.191792 10.659916 -1.134037 4.079418 6.09636 6.214485 2.9820251 -6.2330213 7.08217 2.8912938 -10.608408 -0.4145737 -2.2189457 -2.2340903 -10.834205 12.897519 8.606032 13.418954 -8.113761 -2.1771874 -1.9849391 15.132036 3.6869879 -6.678229 -5.941171 -5.9014177 18.371647 -7.599621 2.5049238 0.21857154 0.61899924 3.1089008 -3.1992795 5.920231 -0.57163364 0.16865803 -7.343984 4.315792 6.3604064 -7.1559615 -11.143069 -3.3631477 1.9560004 5.4371686 -5.7804966 -4.277813 -1.1443977 7.633183 -9.280164 -2.5974238 -8.766264 -5.7796416 4.6215935 -3.3213553 -5.399159 7.0559855 5.5359592 14.6969595 9.841381 -2.6146164 1.6749382 -0.44013894 11.148636 -17.861044 15.076425 10.9548645 -5.538413 8.209949 9.89326 -3.8534632 -13.761507 6.6728687 13.041307 -1.9731982 1.55849 -0.12163164 14.88071 10.967391 -2.0709069 -1.0117496 0.31010315 7.0928054 7.113539 -17.005804 -10.928238 8.466989 -6.732256 -4.363301 -2.0805385 -3.5003152 -13.086031 7.160176 2.8220327 -7.0487046 0.9057181 7.1683116 8.6210985 -6.101647 -10.17052 7.9058685 -3.716426 -7.3117704 5.0506616 -2.8940547 11.154861 11.672736 -6.7564335 -4.2509193 -4.5157447 14.468202 0.44446254 1.9479719 -5.126349 -0.6117654 9.787465 5.9528227 -8.406779 -3.1570601 5.692418 -0.48795503 -12.99986 0.785127 5.4747877 1.8078171 -10.506357 2.9369073 -2.2603266 6.0484924 7.6799273 10.771501 5.2745695 -6.4483004 3.04517 4.241307 13.906098 -1.0091424 6.110105 2.922867 3.9936771 -3.5801234 3.7462072 5.4593377 0.7004532 -1.3762227 4.173181 -5.701831 8.123922 0.4364081 -0.7018103 5.2073917 4.968577 -6.3933177 7.0855966 -1.4864275 -1.290148 -5.874281 2.1957157 1.172304 1.6822555 4.7486696 -7.9983234 3.4282446 -10.694111 3.544032 -1.541179 -0.94229895 -1.6481682 4.249792 2.5703657 4.873952 3.5845594 -6.04847 1.4734643 -2.2954795 1.1572472 -5.524848 -5.747637 -12.261983 -6.2218933 -3.0840125 -3.4295497 -4.4473605 -0.47012568 4.2942677 -1.8196747 0.52755815 -4.957685 3.5077913 6.0482235 6.0157747 1.5985695 2.4367895 -2.9504485 -4.326663 10.949663 -1.1420739 -1.570573 -4.1492662 -0.5176477 -7.741107 -6.9610415 -1.4453083 -4.3536205 3.464616 10.573754 2.1968827 7.4155684 -1.8353441 0.7253874 -6.1096907 -0.48344463 10.89297 2.2742085 2.8711336 1.808559 9.820499 3.9312592 -4.465812 -19.360226 3.480424 -6.0302887 7.240599 7.3169713 0.29068333 -3.5195801 0.14922719 11.61274 7.792666 6.370476 1.4594511 8.937188 -1.072122 -2.7544854 -10.169725 3.705333 1.4546192 3.7393105 7.0358996	TMC-1D is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E)-4,6-dimethyldec-2-enoyl group. TMC-1D is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is a cyclic ketone, an enol, a polyene antibiotic, a secondary alcohol, a tertiary alcohol, an enone, an enamide and a secondary carboxamide.
56598867	5.6847444 4.7171817 -1.9397869 -3.246104 -4.718339 0.16501305 -5.5011945 0.80536056 -2.4221187 8.526751 5.006423 -3.8631601 1.4599007 8.537717 0.80633664 -0.07369801 9.911896 -1.7478435 -4.7994986 1.5824037 -2.814327 -4.767258 -8.30589 -3.2866054 -6.2339063 -0.10763712 1.5426127 13.227888 -0.29081178 -2.895709 0.71194214 1.0060115 -1.7570839 2.794703 8.901105 -1.5618327 -0.31435543 3.8578365 -1.874061 -0.8720937 -1.7652065 -0.118001014 8.619658 -1.9209342 -2.0070686 -2.043139 0.75444794 -1.9475095 -2.1741774 2.9939365 5.849746 -4.2889442 3.4280415 2.319405 2.309159 4.305528 -0.5170683 3.8859286 -0.69570816 -1.1300579 4.3997364 -4.5480313 -2.429121 10.586742 -1.3556745 1.0274237 1.3579096 -0.083157 4.863194 -1.6267977 0.10690527 3.4381688 -5.172341 -1.4141567 2.2111235 -2.4962218 -3.2006922 7.5028853 4.3608203 1.3821559 -6.0943522 -1.1238381 -0.6367062 6.468888 3.1939256 -4.1960177 2.3468134 -4.593495 10.161017 -3.1192675 1.6552129 1.6070054 -0.5115198 3.3899968 -3.0178409 2.0221043 -0.022913486 -1.1885921 -1.6713661 -1.4320266 3.6252623 -6.5191016 -6.4862866 -1.0470918 1.402989 4.1359477 -5.4405184 -4.662305 -0.64973724 5.7645373 -3.7167869 1.4243885 -0.83184075 0.8854613 1.7957548 -5.0124617 -1.3280662 -1.1417736 5.745657 6.552567 1.5805155 2.7816675 0.5172426 -1.1462717 4.57704 -8.682143 6.0906706 2.1842704 -1.7089577 5.8421025 2.6227286 0.2385549 -10.535078 3.7731571 7.190133 0.80828446 1.7846105 3.494638 9.547556 5.8727827 -4.9101477 -1.1098335 0.6561845 6.5926085 1.0163264 -8.299861 -3.4176967 4.269066 -6.928562 1.5273403 -6.1982994 -0.28771162 -7.420075 4.2744513 5.366647 -3.1105971 3.0123072 7.089177 6.788992 -3.7113297 -6.3295608 2.3898685 -4.034377 -5.8594785 -6.9268484 -0.92441875 3.3043761 4.2778153 -3.0511804 -0.53874874 -1.4605408 3.450358 -0.60460854 1.0113076 -2.5514667 -2.598499 2.2379744 5.641784 -1.4776903 1.1569331 0.6410173 3.0191453 -3.8956614 -0.20467064 6.7799873 -0.594777 -5.7509203 -0.20558602 1.3429303 1.9850532 5.2720118 6.7136135 3.7654805 -4.921004 -0.502826 1.4145086 6.1643133 -0.1940946 2.8174908 4.621267 1.8963187 0.2543499 4.6613884 5.261498 1.280886 0.22320037 3.3005872 -2.43778 1.3618591 3.742162 -0.18086204 0.8762152 -3.093502 -5.7998405 3.4032938 0.23134157 1.2220439 -5.153673 2.6022415 1.6308368 3.5971146 2.1508377 -3.7121174 0.92790353 -4.705483 -1.7123626 -3.0438771 1.1453066 -1.5684341 4.377672 -1.366333 -1.6856405 3.3541965 -4.293618 3.386153 4.0233827 2.440156 -1.258822 -1.3571016 -7.832199 -2.6033576 -0.18932822 -2.0711 -1.27899 -5.1908374 -0.37433735 0.03246595 2.7901692 -2.5778372 -0.6661619 1.9359937 2.2557588 0.20455825 1.1260785 1.6148876 3.701164 5.1674585 -5.216207 0.5270463 -1.5971715 -5.449454 -0.8632359 -4.7771845 -2.5623283 -5.875664 -0.7256676 1.9274379 -0.6793909 4.601325 -0.37300727 -4.3596315 -0.4822671 -1.1898283 5.967873 2.2965422 -2.549624 -2.04207 1.3296982 -1.2595363 -5.057888 -11.657026 -0.08454952 -3.8490448 -0.54597735 -0.44509637 -6.0191617 -7.2124443 -2.1826935 6.9875355 3.9386468 3.1471372 0.14825611 7.8428164 3.9844286 -2.609558 -8.352309 2.1863213 -1.2631679 -0.11968471 5.5888643	Lobophytumin C is a diterpenoid that is decahydronaphthalene substituted by a methyl group at position 4a, a methylidiene group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 7 (the 4aS,7S,8aR-stereoisomer). It has been isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid and a carbobicyclic compound.
368	-0.11789404 2.1422026 -0.12162081 -1.8685596 4.8354917 -2.1228807 -2.4075143 3.9381423 -2.3767323 2.380194 1.1364608 -3.4375937 -0.5687476 -2.112108 -2.060733 -0.97636855 -0.7519452 0.66665727 -5.352419 0.3063393 -3.1273282 -2.4874861 -2.9694958 -6.170769 -0.09227602 4.4805217 0.23948686 2.9036043 -2.1910067 -2.7947938 0.5358858 -1.9411057 0.19871381 2.906777 1.6566318 1.940656 -3.2011824 6.0348835 -1.1226697 3.435041 -1.5214763 -4.095612 -1.0801742 0.25137976 -5.292152 0.047279477 -1.2387807 2.1430702 -0.58105683 3.6987677 0.15995246 1.4191973 1.7027819 2.1598258 0.8030101 -3.2401066 3.4085722 -0.23477839 0.19772916 -3.8032086 -1.3746619 -1.3000932 4.278439 3.425829 1.3855962 -0.47782958 0.6302683 0.97606903 -0.73222166 0.6482483 0.36911464 0.7010287 -2.7550242 1.9920295 -0.87437606 -0.35662076 -0.5050959 2.3827665 1.9759939 2.23552 -4.2018147 -1.5267447 -1.4962854 3.993118 1.0718805 -0.44062185 1.0517346 1.675 6.405047 -2.0601318 -0.5155248 2.9308274 0.21537977 0.80261946 -1.238273 -1.0110551 -0.30584288 -1.0736395 2.131452 4.9302664 1.7497205 3.2730932 -1.5803362 0.2584653 -1.629629 0.78498054 1.925369 0.5721791 2.131218 4.4501677 -3.4372277 0.89091265 -3.7120416 -0.6776336 2.3935323 -2.1792362 0.061816417 0.5733479 0.8172004 4.6436925 3.9332948 1.6710244 -4.9242473 0.3484644 0.16647764 -5.2526865 3.155483 3.190277 0.7975578 4.051113 5.795123 -3.1716452 -0.401572 3.2624226 3.0041401 -1.4002455 0.045402735 1.0626943 6.804104 1.4627436 -1.961935 -0.038871594 1.358474 3.4108236 4.1520357 -6.019704 -3.980078 7.200532 -6.4570146 1.5388865 3.135274 1.138322 -0.14514013 1.8418382 -3.5938325 2.0445263 5.8745017 4.120148 5.5787673 -1.12501 -3.632907 -0.57142174 -4.2357354 -3.5454416 4.2639146 -0.90561736 3.389084 3.2195883 -1.6658072 1.7544264 0.7321766 2.1017556 0.15862751 -1.2568542 0.13765538 -1.6177151 6.1892214 2.82445 -7.535657 -7.155622 1.9881982 -0.43475765 -1.6292615 -1.0052053 5.074919 3.4762073 1.0739673 -1.115608 2.4668527 2.9353228 3.4782288 4.872231 -1.7595451 -0.32452923 -2.5644588 1.946023 -0.69680446 3.4711149 2.568274 -0.67988026 -3.3862247 -3.053952 2.478919 2.466393 0.41143596 -2.657189 -0.4314896 1.2481865 -0.5244648 0.5632156 -1.8130056 0.7385895 1.8368227 -3.9120512 0.38090914 0.75374115 -3.5136888 -1.5956812 1.4697839 -0.5789691 -0.18278459 2.0781455 -1.4940162 3.0085082 -7.110629 -0.9923066 -3.1644702 0.06432711 -1.7464266 2.1398754 -2.1138504 0.9428221 -3.720686 -1.3727758 0.4436792 2.2241592 5.063917 0.6850766 0.446339 0.99810624 0.098895974 0.16401649 1.6816217 0.83765376 2.8030448 -0.041731313 2.0443184 -1.3684065 -0.66815007 3.0702524 4.2367954 -0.23472711 -0.1614557 1.3359964 -0.8344587 -2.0171158 2.496735 -5.953829 -1.3623061 -1.9252564 1.9168756 -3.1294382 -0.7258213 -1.8453066 3.8437884 -0.6784139 3.0991492 -0.56206757 4.0195518 -1.1261258 -2.8050847 1.0009139 2.237253 0.09983839 2.3465915 2.9217749 -1.6486183 -2.918381 1.5177517 -0.31035176 -1.3393812 -3.4547853 -1.5114259 -2.1159668 5.6492963 -0.8643505 1.1815375 1.30875 2.0963466 0.051711515 4.795523 -0.17794424 2.6119263 0.2849766 1.6211361 -4.6332607 2.1219091 0.66252977 1.1314487 2.7989283	Sym-homospermidine is a polyazaalkane comprising undecane with three aza groups placed at the 1-, 6- and 11-positions. It is a triamine and a polyazaalkane. It is a conjugate base of a sym-homospermidinium(3+).
70678584	-2.1372511 5.6161385 3.2545958 -1.3853534 -1.043511 -18.078156 2.5340135 -0.20421663 9.914017 4.1027217 -0.22265151 -4.002441 -7.6161184 3.2057333 2.9584494 -2.6625826 3.5794978 -7.4880476 -17.889893 9.027438 -5.830223 -13.344996 -9.63046 -5.2023544 -6.730981 2.3064692 3.2003672 4.832684 1.2197412 -5.058902 1.021007 -2.2040012 3.0807562 8.136285 13.71008 1.0378017 -3.8490756 7.889678 2.991385 2.1429613 -9.197909 3.7923944 -1.1385677 0.98484325 -2.6510894 0.48680237 -0.5438818 5.321902 -2.4129744 16.788399 7.186408 -2.574072 8.7313175 2.2697291 13.43959 0.57993215 -2.939576 7.882001 -3.2387161 -1.4084686 4.657096 -5.689504 1.0780201 3.774451 -6.25346 1.2280471 4.662617 3.855263 -0.6351172 -6.315768 1.761928 4.604951 -9.883619 1.9260559 -1.2654834 -6.6557736 -15.299547 8.069905 0.028150052 2.2619398 -8.547459 -8.174735 -5.247319 2.696718 5.0172644 -2.762405 6.524088 3.387943 5.8189898 -1.7637094 -1.4153522 -0.09633184 -1.406794 4.707572 -2.7180367 -3.268727 7.8671665 2.1059294 -0.44649857 -3.7780452 8.333297 -2.0269344 -11.803475 -0.83365726 7.293891 2.616576 -2.4064593 0.22254816 1.1771333 4.0719986 -6.9180713 4.6681676 2.8630316 -1.3778543 12.30757 -8.362386 -2.4277089 4.8004303 8.922378 6.9863715 8.04446 1.5171223 -8.8947525 -4.5935526 5.758313 -15.479762 14.246403 7.636424 -10.360187 6.8463283 0.43987042 4.211255 -11.195813 13.792327 17.830515 3.8594573 4.637462 -2.8922982 14.985283 11.185422 -5.6656437 -0.9294556 3.1618912 4.815823 18.407265 -7.438538 -5.9839373 13.287194 -9.568896 1.2380722 6.625351 3.2552938 -8.07252 2.3712022 1.1682684 3.8764358 15.843442 6.9766583 15.826479 -4.185046 -16.64982 1.3058776 -7.204245 -1.2332199 4.535413 -3.9775348 23.292088 6.896808 -10.597796 -0.04323002 6.4518495 9.217421 7.155678 -0.7884231 -2.2400746 0.158933 11.220656 11.676806 -2.1973553 -1.70941 -7.490394 1.8336238 -9.432116 0.24470517 0.32733604 -3.6743283 1.4530523 -6.3635993 2.8917072 -0.20439407 7.181753 4.9780154 2.9349153 5.8373423 -0.5732307 5.808317 2.8829849 1.489938 1.407829 1.0846016 -0.58732593 -1.566038 4.6365647 12.234608 3.369255 -0.36638242 0.07341882 1.3871844 0.6822306 7.0823903 1.2827469 -1.9488544 -5.9293675 -2.3280516 -2.7255037 6.782501 -2.9461226 -0.93203396 3.993195 -4.039448 -1.308421 -0.84735715 -2.3241825 8.389316 -3.8808131 -8.262585 -6.8855276 2.8103848 2.4622297 3.795292 -0.23014213 3.1138175 1.1726596 1.3225782 -1.3141879 1.4782679 8.423171 -1.2301828 -10.405376 -4.6839085 -2.0749762 -1.081702 -1.9769356 -1.955257 6.72156 1.0259317 2.1381412 -4.403307 -2.864393 -2.3493574 4.0697474 3.0832157 -5.9505854 5.561899 4.9377127 7.462926 1.2787157 -12.524493 -4.2350616 3.2308636 -5.1669245 -5.341443 2.1540656 -0.60818166 0.49718302 -2.49947 5.399398 4.9548173 9.330875 -1.7932577 0.5955682 1.0351902 2.9366448 2.8278239 12.385013 11.066494 -0.59372234 -5.648196 4.88046 5.58312 -0.5877014 -2.1096077 2.210258 -0.41972387 8.289419 -7.773823 -4.646418 -3.1633546 9.973985 2.990538 6.628948 -5.610324 14.478903 -1.9790947 2.477597 -13.950163 -2.4221723 -3.656711 8.1918545 3.2460256	Dermatan anion is a carbohydrate acid derivative anion obtained from dermatan by deprotonation of the carboxylic acid groups of the repeating units; the major species at pH 7.3. It is a conjugate base of a dermatan.
44147549	1.2252681 2.6333582 -0.009692591 -2.3286674 -3.6529613 -4.021203 -1.7035742 0.57278895 -2.3215032 3.0032501 4.4623294 -2.2383249 3.491207 -0.4392519 1.3338896 -2.4876242 2.2393277 -0.68829143 -4.838339 2.248 -0.3933247 -3.3953807 -0.9248056 -4.637068 -3.350678 0.22453481 3.2516663 5.69534 -1.838157 -4.138727 -2.0967412 -0.77780414 0.3580331 2.7893314 4.34233 3.042409 1.1774017 1.6512727 2.3084393 3.2500243 0.21823794 1.0384309 0.22591704 -1.4866929 -1.7274702 1.612833 0.0048303884 -0.91748875 -1.9129715 0.18058047 4.154106 0.632547 0.07956906 2.325436 1.5233806 0.96271855 -1.3538035 0.7111097 0.7381596 -1.3981209 1.2325194 -1.1983361 0.4480584 3.2254143 -3.1921628 2.5035887 2.0812302 1.0241712 2.100853 -1.4314044 3.5756075 2.949023 -4.7088423 -0.57906616 -2.3127556 -1.5879033 -4.997008 1.8280895 2.1438882 2.7948625 -2.6085658 -2.1276255 -0.43588257 3.4881766 1.8114935 -2.370318 -3.200409 -0.6543951 2.0982237 -0.49624124 -0.39945084 -0.36444744 1.8699758 2.6183374 -0.89980876 -0.3171081 1.3512318 -2.371427 -2.529267 -0.72213876 2.7931504 -1.7709494 -2.76604 -2.0484033 -0.3290149 0.6874882 -1.5236917 -0.5643155 0.5629617 1.478339 -0.07078189 -0.34757888 -4.5954475 -2.70834 0.39080516 -0.96354055 -1.1605492 3.8402176 1.1809063 3.5707052 1.3353413 -1.1831397 2.0611677 -1.2867361 1.0472815 -3.4893973 3.7228558 3.7120059 -2.1600437 1.7199631 1.1732018 -1.084509 -4.992584 2.0896564 2.809342 -0.41973573 -0.1918613 -1.2018687 6.523907 2.5829632 0.39292422 0.64540446 -0.41469342 2.7641177 3.6257463 -7.580841 -2.8757048 2.574631 -0.55155766 -0.32383388 -1.3736079 -0.76610285 -3.3717473 1.4525716 2.1596997 -0.675503 1.3669437 2.4998798 3.536295 -2.4383435 -4.296919 2.3453686 1.1646535 -1.6550837 0.99394083 -1.6189862 3.8390014 4.3587465 -3.4164426 -0.15203589 -0.58082294 4.286478 0.9411599 1.8967359 -0.8598305 -0.07777177 4.367715 2.9378443 -1.0917906 -1.5991321 1.9073999 -2.359342 -5.2582397 -0.065351516 0.7856471 0.4804202 -4.870949 0.5962451 -0.69954133 0.13603947 3.1028225 3.2545369 2.9141731 -1.2826798 1.4498112 2.517181 5.7700486 -0.7497238 2.085232 0.92198825 -1.297716 0.34879416 0.6809221 2.3103755 -1.4181923 -1.7786632 2.245295 -1.7636319 2.7845316 0.0564138 0.014480054 2.0012386 2.4905114 -1.7650653 4.1419115 -0.73810744 -1.3448559 -2.1245868 2.1486912 0.9371033 0.5896914 3.2842958 -3.1541932 2.199106 -3.3219285 2.7193694 -0.7893144 2.0142498 -0.65578365 1.9621637 0.9435378 2.606444 -0.9496422 -1.6367836 0.12313115 -1.2861112 -0.49990422 -1.96922 -3.338506 -2.6565533 -0.72715473 0.44274557 -0.7051055 -0.38074428 -0.2425432 -0.5345614 -1.4318622 0.45077902 -2.8770235 0.85510856 2.4757776 1.129054 -0.6869452 1.5780647 -0.19806835 -1.2373095 2.5606587 -0.5864581 0.027132915 -1.9260471 -0.10165509 -3.070014 -2.0443199 -1.262403 -1.9829525 1.8656697 3.6830728 0.6779886 1.684755 -1.9281639 -1.7060747 -0.33145732 1.4841222 2.9206247 -1.089232 0.80732 -0.86344254 1.8490115 -0.20420977 -0.37081367 -4.4399233 3.8318074 0.29134217 -0.036671102 0.0990911 0.011904381 -0.09252531 0.4875468 1.3301067 2.1767793 2.8975394 -0.33898172 0.34154934 -0.6629518 -0.6705255 -1.6608167 0.8198043 0.1546782 2.4680183 1.7454642	2-hydroxy-5-methyl-cis,cis-muconic semialdehyde is a muconic semialdehyde compound having a hydroxy substituent at the 2-position and a methyl substituent at the 5-position. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid.
119058164	2.375915 7.2902865 2.7422109 -4.919627 1.6501911 -7.4100647 0.5193561 5.566894 -3.3870718 7.2374887 8.319031 -4.031417 2.7223938 -1.7328329 0.55751425 -6.0973334 4.553901 -0.16916323 -12.845895 5.6880245 -9.548525 -10.229997 -5.2249684 -11.345156 -6.488118 5.206589 7.0920024 8.678122 -6.4430337 -6.919093 -2.4131343 -3.22543 0.9367745 11.483389 5.4671383 7.577917 2.2434895 9.714595 -1.6764255 8.424385 -5.0927734 -1.6419418 -0.77461874 -3.906438 -10.665753 0.33952057 4.294924 -0.24589878 -3.0365381 5.0102983 9.234717 2.9770286 5.633603 5.633308 8.302386 -0.67967284 4.7314005 1.0945276 -0.99702257 -6.155169 3.115315 -7.357718 7.0545173 10.102488 -0.63295406 -0.76554346 4.185088 0.063147545 2.352012 2.3423057 -0.08456017 6.16337 -9.913851 4.5686245 -0.07824665 0.41204238 -6.766687 0.49973956 2.5204337 2.1821454 -5.351384 -4.722595 -2.151208 5.0211706 3.3897743 -3.1416483 2.5442395 3.7912343 8.532555 -2.4069848 -1.9614643 1.8679347 3.4185407 5.749836 -1.3488692 1.0673734 6.894149 -0.14894855 3.3762057 3.7285917 4.8117905 5.6733923 -2.4008343 -1.8547808 -3.9557233 -0.8662139 -3.0764852 0.8423775 3.1853309 11.746385 -9.276637 -4.5523157 -8.457158 -0.30386958 1.2550989 -0.2402386 -1.4492133 1.5693055 1.2553756 6.906372 6.131417 -0.6505135 -6.943228 -1.4759048 2.7248201 -9.411923 10.172168 7.363672 -0.70616674 10.817394 9.3045435 -1.5217267 -7.6020975 8.08211 8.346387 -1.212291 0.6796557 1.8364202 14.654083 5.663561 -2.6589983 -2.6089857 1.5332558 8.932777 12.038955 -14.82666 -3.5824497 9.335702 -9.401542 2.9776201 4.512432 -0.4551636 -7.7891345 4.5098124 -4.117717 1.2634854 6.9346504 9.301765 12.114505 -6.7019854 -9.571318 1.435728 -7.32518 -6.882102 5.0186844 -3.037828 9.195042 6.592238 -10.420173 0.14348795 2.040754 9.781317 2.4474354 0.022289261 0.044536874 -3.3911602 15.676716 8.899747 -7.1439753 -6.955905 5.1128755 -2.9979196 -5.4255385 3.2677326 6.741535 3.2248669 -2.5630906 -0.41661507 2.4896994 3.352753 4.7248054 8.808838 2.5074499 -3.5540204 -1.0722959 3.8575082 4.577015 2.2552822 0.20788878 -0.786936 -6.4738526 -5.2960935 5.0900264 6.7245975 -2.9306574 0.10465431 1.8204889 1.8207122 4.890655 4.9860806 1.8390548 1.9331877 1.926287 -3.4791126 3.7724273 4.3668118 -8.110122 1.8961484 7.7315984 1.7065606 -0.9346603 5.2287903 -4.2731557 5.5422797 -10.271443 -1.8276374 -2.7579138 5.694711 -2.6372514 1.2523031 0.8872091 5.1621017 -6.7604094 -5.062739 1.3766826 1.5319932 7.9537783 -1.7307758 -0.51841784 -1.4356959 4.4228435 5.1028 1.9172165 -3.1676393 5.1163764 -1.6409206 1.5662868 -3.3452096 -3.4003427 2.0538325 9.424146 3.5440044 0.464374 0.4331966 -3.5593824 0.09222624 6.9404902 -5.92448 -0.99503565 -1.6844904 1.8932498 -6.2487597 -4.6642585 -4.3654213 4.1390104 -0.029893652 6.972521 0.32754546 8.59286 -6.486937 -0.70385784 0.40272465 7.291616 2.8135908 7.3379607 2.1918285 -5.213072 -4.612493 0.35180554 -1.2715272 -3.1799593 0.2721214 -4.553427 1.1741732 8.643365 -0.12727854 0.32176444 -0.39516872 6.5924606 -0.24489176 10.792435 -1.2596486 7.8842487 -1.4932477 0.5141573 -10.880158 1.4678861 5.5717716 6.0878353 4.4310665	S-butyryl-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of butyric acid. It has a role as a mouse metabolite. It derives from a butyric acid. It is a conjugate acid of a S-butyryl-4'-phosphopantetheine(2-).
25074470	-3.4564362 21.268646 -3.4268095 -26.152525 4.5079646 -36.220078 -18.535595 12.158685 -18.831884 6.278181 17.35567 -26.640099 5.6148605 3.6166117 2.0908847 -12.648945 5.988762 3.3186362 -30.80087 19.233038 -28.297466 -11.000894 -13.106166 -25.887604 -9.488593 4.221921 11.654524 23.85271 -17.348833 -21.803509 -1.8999894 -10.333725 5.0589786 16.90687 9.351588 11.194032 2.181517 11.562721 0.69510746 23.852875 -10.8658085 -1.3673608 -0.4517764 -3.8597405 -29.435665 -10.044772 11.442318 2.8417544 -9.062836 20.303099 21.50652 8.319628 5.672631 14.080696 9.695907 -6.857553 6.856702 -4.2899103 -14.817248 -6.6664677 -4.7101297 -6.920601 17.199284 8.643439 -18.963726 16.220886 8.09021 9.71689 -1.902626 5.467436 0.40720794 23.486364 -22.370783 -2.1404154 -11.42162 -2.6971595 -20.19261 4.359673 14.173135 34.51442 -18.191559 -16.436028 -9.220889 22.545273 10.633044 -11.575504 11.962726 7.199041 27.837574 -3.7828221 -4.021603 -5.0785856 -10.861663 13.814531 -5.081127 6.595807 -3.7005725 -2.4876363 -27.1914 5.2256217 1.2725928 -0.8507121 -25.610867 -17.585184 16.253433 -12.041066 -2.3355458 -11.830667 -3.6080635 24.078306 -18.86731 -22.94375 -18.433903 6.6044226 21.304487 -18.296673 16.706507 14.048474 11.756852 26.42637 10.284276 -5.526622 -23.28255 -0.47540912 28.493055 -32.00268 36.321335 36.46912 6.6164513 16.222 42.413986 1.720828 -31.860958 26.387823 30.336912 -2.2060375 -7.720387 -15.336207 33.14433 14.417975 -7.2361684 -13.408136 11.270321 27.466763 37.767696 -33.82266 -4.4859138 17.963661 -33.989006 2.9539688 20.254452 -3.3023872 -30.170696 5.1977 -6.3637896 -6.447107 25.660646 8.738941 21.27054 -24.003675 -27.328384 2.484269 -20.847137 -26.971642 13.301429 -30.314783 44.56388 12.840596 -14.602248 -7.870017 -20.011045 10.327473 17.335775 -1.6599272 5.2835474 -19.350246 29.07702 28.296663 -35.882477 -34.465862 32.71484 -5.2523475 -17.487583 6.426166 27.234745 2.157535 -16.751116 10.231616 7.282109 18.255577 43.154522 17.133938 7.117619 -17.44862 -23.34578 4.0890875 15.260011 5.134133 1.6883363 -7.860095 -4.0448265 -36.417557 11.336364 16.57594 -1.8347178 -0.0119635165 18.043682 11.123439 23.17947 23.383463 4.746692 15.075306 6.5351663 -3.018219 18.350454 14.9001045 -24.050695 2.3514667 2.4703794 -2.5734377 11.169392 -11.495833 -20.47477 -2.3226826 -34.46421 2.2897625 2.9623957 -6.325833 -16.905397 7.763948 -4.132906 11.040116 -15.880079 -10.071072 6.4910336 11.860636 11.158743 1.2297466 4.4307847 4.13196 15.819151 -10.011723 -12.849497 -4.9606757 4.1280494 -17.453026 5.9945955 1.8893988 -15.1812105 16.556301 27.481169 19.59823 2.096769 12.10842 -20.109413 8.459033 28.408905 -23.289988 9.2573 -14.046634 1.1544478 -19.346062 -16.823696 5.40889 -10.076647 -1.9538765 4.0041027 17.278667 21.427288 -2.0285947 -5.442215 -0.16866538 6.362517 29.203514 36.68098 -18.21355 5.5494313 9.738993 -13.011337 -8.699061 -24.063444 -15.561907 -15.212585 18.033554 24.679869 -12.884047 6.155375 1.4950666 17.313631 -11.397666 29.458918 -1.4680774 25.099255 -13.353063 -2.5704045 -20.1676 7.743797 -0.67533046 13.595974 14.68006	Triptorelin is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-tryptophyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence. It is an agonist analogue of gonadotropin-releasing hormone. It has a role as a gonadotropin releasing hormone agonist, an antineoplastic agent and a contraceptive drug.
45266565	8.185896 19.349218 6.300548 -7.3210764 5.135508 -24.271837 -5.456088 14.505057 5.135629 13.061402 18.623716 -12.328306 -0.22561714 8.174857 6.032496 -10.849617 5.6637826 -1.3657463 -30.299423 12.523916 -20.208023 -17.549458 -18.10087 -15.433841 -17.62459 5.989627 5.394408 17.151781 -8.258271 -14.663033 -1.7456721 -2.093296 1.9605734 14.984556 19.8198 7.7910495 5.077013 16.383396 0.90622944 4.2439303 -12.254787 0.30430818 -4.2681756 -7.9279513 -15.338734 1.1265538 8.019509 -1.601672 -4.0579557 5.5744166 22.671154 -1.7458968 12.439096 9.620827 17.333748 -4.6671047 1.8267435 -1.7727013 -9.01865 -11.543833 5.8709984 -9.665898 8.092968 11.782845 -3.536387 -0.17213942 8.545188 2.4017022 5.82821 0.62766325 1.595941 8.064715 -19.443388 6.0275526 -2.3544753 1.7464488 -20.398281 7.280022 6.535922 6.568042 -8.255056 -10.7449045 -1.6900297 7.6257176 2.7761886 -3.1224413 10.451308 7.514266 15.299112 -8.209291 -4.5639844 -1.1221994 6.1814027 3.5532768 -8.951965 0.20397523 14.818908 -2.0757408 4.3001986 2.9347482 10.147015 6.99756 -10.226716 -1.573804 -1.7847615 -3.0541108 0.91171324 -3.3689976 7.3074207 20.077957 -17.526844 -5.7210307 -12.187323 -3.49106 15.433352 0.16035283 -4.2497206 0.35705298 13.582439 12.126958 18.351252 -4.3392415 -22.119314 -0.776747 11.661059 -23.213919 28.393087 14.800849 -2.4654365 19.867193 11.342316 -0.52824885 -17.378887 18.106474 23.561749 1.6283572 8.161659 -0.9831187 25.023785 15.927344 1.2535973 -5.9755554 3.9261844 16.122557 25.790548 -22.19787 -4.031767 25.687248 -20.422487 1.452305 13.152481 1.5613208 -21.73024 1.5271821 -4.063336 3.4599576 15.510679 19.32761 21.058973 -11.290773 -12.880009 3.860148 -18.39783 -10.261253 9.664284 -12.216235 25.94747 11.947289 -18.0777 -1.8216549 5.907927 12.855845 10.550665 -6.5606184 0.91293526 -6.7715416 22.191895 9.472017 2.9776266 -4.62998 1.8276452 -0.77047503 -7.9516215 -4.170819 10.532529 -0.547568 -4.1239834 -3.153374 2.599661 -0.8747815 14.259882 12.301274 3.3396666 -3.1084805 -6.742029 5.2422447 4.399746 -5.3453536 -2.7738225 -1.0535674 -8.033289 -10.23856 10.433777 17.228685 1.8660212 4.130096 3.307896 -3.836687 13.803452 12.349669 2.288062 2.8907444 0.543942 3.867554 -0.1993135 10.410039 -3.0386097 6.230175 11.6290245 0.63390005 -1.8000886 -7.6448827 -8.770152 7.0061827 -14.75992 -9.843599 -3.41281 -0.83558494 1.5158916 -2.0320983 -1.7269019 13.506372 -4.335166 -6.600678 2.055379 0.72040206 16.162981 -6.0522327 -2.0207903 -5.3885355 7.0928226 -0.057081766 -1.6268536 -7.6934137 11.973741 -0.7924541 2.4741116 -5.474609 -3.4350324 -0.9078215 13.077698 8.191026 5.883277 -0.35499397 -2.749055 7.9899974 5.0853825 -18.53562 -3.9493396 -4.30636 -0.8037411 -7.627784 -3.5278728 -3.7830434 5.5732226 -3.3747435 6.903413 5.07216 9.407 -5.924115 0.24338455 5.70818 14.603145 -0.40075892 20.43478 4.084069 0.65188116 -11.422915 -0.1654765 3.6012356 1.6280047 -5.301893 -9.569047 1.4466014 12.250731 -7.8648067 -0.76315224 -7.168945 7.075257 -4.158823 16.209383 1.1970633 13.041061 -6.1620374 3.854496 -15.134223 -4.0530057 9.417819 5.332325 7.26548	Crotonoyl-CoA(4-) is tetraanion of crotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a crotonoyl-CoA.
24970669	3.9962013 12.748174 2.7045465 -0.7090493 0.9410908 -16.897593 -1.7349224 7.672276 7.0810328 7.9686794 8.313201 -7.802888 -4.086801 9.805921 2.1020615 -4.51034 5.649949 -0.7888406 -21.188726 7.9396815 -9.806605 -10.757712 -9.416037 -6.3439355 -11.001688 2.5676763 -0.77424055 10.273548 -3.9636328 -8.254307 -0.7787552 -0.5968778 2.0328822 8.697138 13.166533 3.3523169 2.533171 7.470744 -1.116658 -1.3360727 -7.4305315 3.113983 -1.0940945 -5.215822 -8.804129 1.2807283 5.637299 1.3536601 -2.1113417 5.5235434 12.159635 -1.2333983 7.837994 3.2785733 10.41625 -0.48786813 -2.1943693 -1.430709 -7.0887494 -6.056667 5.20597 -7.941326 5.6348624 7.109589 -2.63375 -1.2515035 5.025386 1.5392436 3.8425558 -1.7838985 1.6623538 6.162598 -11.426189 5.263019 -1.2212832 0.75532424 -11.010575 8.372447 2.4591713 3.090805 -3.6765049 -7.2812343 -0.16291295 1.3263088 -0.1867402 -1.65324 11.404352 7.518211 9.6786995 -4.5040607 -2.3153942 -4.277193 3.2387547 0.34241673 -4.8695836 1.9403529 9.241236 0.5445187 2.6057386 0.81944275 6.225964 4.3733993 -9.360524 -1.6060393 1.7082438 -1.6637783 1.8762467 1.4712992 4.752494 11.090589 -9.263396 -4.09283 -5.0653567 -3.4997394 12.865253 -0.57307076 -3.198209 -1.395549 9.226797 6.104369 10.722091 -1.1246723 -16.42882 -1.2375977 5.7285967 -13.585701 15.97485 11.900681 -2.5648236 13.690657 4.159486 2.0302339 -11.737712 9.360716 17.834908 1.7078081 7.3726044 2.0919406 14.140817 8.315677 -2.9721298 -2.7670698 2.2807956 6.932021 20.035763 -10.249546 -3.248878 17.810905 -12.066517 3.3613603 10.345116 0.09729567 -16.100657 0.3836269 -1.8167995 6.9136677 12.1804495 12.668792 13.034518 -5.8250656 -7.188051 0.19510713 -13.727069 -5.43518 3.624311 -5.833958 22.408792 6.4232087 -9.302264 -0.8595226 7.459738 7.6216426 8.02204 -5.492231 -0.7400366 -4.045697 15.198734 6.746196 2.989948 0.73439217 -2.8371768 -0.5426167 -6.383406 -2.3023622 4.474603 -2.0776927 2.1841788 -2.843069 2.752121 -3.097989 8.69664 6.0895543 2.3490188 0.23219088 -2.5262322 7.01835 2.3779016 -3.8229053 -3.9287162 -0.2286829 -5.465095 -6.098098 6.493661 10.304303 5.423142 3.1545486 -0.55357003 -3.7843046 6.930269 7.076793 3.4465573 0.9033824 -3.339501 3.8948975 -3.7955976 6.757101 -1.2483212 6.277121 9.110329 -2.6723492 -1.9119544 -10.669285 -3.5957055 3.924452 -9.563838 -9.286766 -5.5006933 -1.3053237 2.7033114 -1.6912329 2.287261 8.094189 0.55538124 0.7995157 -2.0354605 -1.6040097 10.836867 -1.6939416 -4.678765 -5.6337905 3.1259449 -3.2330513 -2.2647727 -4.488763 8.418115 0.8288702 0.6343309 -3.9785619 -0.9883341 0.2562163 6.271763 7.308681 3.6267598 3.5299342 1.4829032 7.046333 -0.78907156 -12.939579 -5.006947 0.49034923 -1.9192879 -1.3100779 -0.34275514 -0.5358781 4.57505 -4.9440217 3.6935673 1.717899 4.7491336 -1.8477036 0.6226596 4.485821 4.6159563 -3.5896971 16.522741 9.388472 1.4513454 -9.218399 1.5226951 4.4468913 3.2896557 -7.590716 -7.7653484 -0.4338665 8.993131 -8.4062805 -2.1825335 -6.7855973 6.1617713 0.9041907 6.2898564 -2.4169002 14.235182 -6.9544015 3.094096 -10.41316 -5.512807 4.2344437 4.863801 5.403615	4-CDP-2-C-methyl-D-erythritol(2-) is dianion of 4-CDP-2-C-methyl-D-erythritol arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 4-CDP-2-C-methyl-D-erythritol.
6224	1.3871105 -0.5484463 3.6173785 -2.0445852 -5.9182673 -5.887644 1.7942042 2.3817809 -0.40826887 5.2153096 2.612098 -0.5864198 0.46632162 -3.1145852 -1.2808756 -3.4393213 1.9358497 -0.90268207 -3.691806 1.6620213 -6.5092087 -4.6511145 -1.4909918 -5.15533 -2.5675867 2.070297 2.4820864 4.121401 -1.6195494 -4.507399 -4.7108684 -4.4279547 1.8015432 4.0249853 2.1990345 2.6122208 1.751861 3.9023092 -0.057157673 9.823095 -3.7779465 -2.625058 0.9125149 0.4208911 -2.5257254 3.2788951 2.3348494 -0.94044894 -4.1321416 -0.35620755 6.042644 0.94716907 4.207147 3.9061508 4.253743 3.4535942 2.3292782 -0.86553293 -1.4709376 -0.62356937 3.4902189 -3.3668938 0.63752824 0.09002569 -0.7658673 0.953792 2.6520965 0.43215048 1.9590567 -2.0744748 2.7701707 2.6283314 -6.472161 -0.7876677 -3.823858 -1.2568108 -1.7375001 -1.7743791 0.6316535 0.15378937 -1.3295352 -5.062299 -1.750676 0.09935835 1.9585445 -2.2301545 -1.316354 7.4781094 -1.2617347 2.6424417 -1.196769 0.9959809 -1.6329684 1.9412559 -3.1492603 2.4700403 2.6779356 -0.45687196 -0.79774153 -0.67105657 3.3024936 -0.68171895 -1.3949362 -2.4397352 -4.167116 -1.7026669 -2.2242348 1.1163787 2.2438657 3.437331 -2.8465443 0.14697629 -2.8881066 -1.2619973 1.1595199 1.4966475 0.8316083 -1.7829022 1.1609535 0.8070637 5.068651 -3.1896977 -2.5154622 -3.4651182 -1.9793229 -2.5172582 3.193273 4.1015215 -0.37063608 2.5881922 2.3465245 -1.5253813 -3.7585614 0.63864726 2.7989533 1.680718 2.80557 -0.7700764 7.851526 -0.7818994 -2.7602015 -0.67574847 1.0008403 5.347781 5.876766 -5.235711 -1.162787 3.5146437 1.4059137 0.55402714 0.4296897 -2.2188354 -5.379139 -1.2019073 -0.42932454 1.4714289 4.5452375 0.75322556 3.2144196 1.4631116 -5.4743204 2.395419 -1.8572693 -3.5524862 -0.7305745 -5.5734515 6.015195 3.8704963 -3.9542549 2.2186275 1.4378912 2.0533757 1.5880181 2.1089702 2.6743221 -1.691741 5.3763795 4.955222 0.22723013 -2.9202535 4.9739213 -1.4084592 -3.5435326 1.6688141 -0.23995149 -1.0886554 -4.345214 3.284575 1.5132816 2.233738 5.891205 5.5371842 1.914127 0.79587984 -3.6849747 4.18899 4.686677 0.6408192 -0.29429734 -1.6208197 -5.961475 -1.7306303 3.5423255 6.4536147 -2.9264772 -2.1250148 3.1997366 1.4913832 2.9512205 3.4773624 -0.27091056 0.82472855 -0.042226322 0.20001566 4.705986 -1.3840145 -5.682188 -1.8975435 3.063385 2.1011646 1.5288186 -0.94450444 -3.160115 4.0092826 -6.2512007 -3.7100396 1.0801508 2.4401126 -1.0520285 -1.2616676 2.3696885 2.9877803 -2.9504058 0.9491055 1.3414426 0.10186684 4.118339 -2.0545943 -1.2570242 -0.07535553 4.3821006 -0.33367276 -3.7121859 -1.1142875 3.5451603 -1.5511969 0.5921034 3.0018623 -3.6829133 -0.34529832 5.605905 3.9257336 -0.3512383 3.2478783 -2.6448832 0.07737258 2.862024 -2.9863663 0.88854396 -0.15855971 2.5345783 -1.711369 2.5432808 -0.653388 -0.51830673 0.5154447 0.795823 -0.64371943 4.4959216 -1.1714547 -0.07231736 2.4838293 7.272583 7.4799676 4.6376224 0.26422298 1.9006674 -0.8620157 -5.275758 -1.4556069 -3.0281975 -0.7959832 -4.6115932 -4.2097487 4.475858 -2.7462409 0.48328444 -2.0591938 2.0454907 0.9963668 11.168029 -0.10630036 4.799793 -3.9990695 -1.8902068 -5.184573 -1.6413691 3.5736065 9.458871 0.44828928	Sodium citrate is the trisodium salt of citric acid. It has a role as a flavouring agent and an anticoagulant. It contains a citrate(3-).
90659889	7.7593975 19.22986 5.567945 -9.802045 4.786257 -25.619217 -3.9168544 15.790897 5.086401 12.857672 16.56952 -16.864355 -2.429074 7.9767194 4.8705153 -10.93852 3.7164505 -2.750789 -30.656513 12.425125 -24.01157 -18.639874 -19.50128 -17.13547 -17.763323 6.9001923 4.6287074 18.98529 -8.882427 -15.962655 -0.42385352 -3.267107 0.30915564 16.973545 20.909979 8.854333 2.6998405 17.813103 -2.2626963 6.150866 -13.011145 -1.2933664 -4.0689554 -8.7804985 -18.827862 0.53250635 8.56685 0.35451835 -3.2967403 9.137982 23.124804 -1.7725549 13.122636 10.588354 18.537197 -5.829743 4.3237977 -2.3873136 -9.505554 -12.48605 4.343047 -13.807499 10.677326 15.169553 -3.5556998 0.4432343 9.605768 2.8400552 4.6192737 1.63131 -0.47688466 9.268075 -21.599005 6.18163 -3.3103867 1.3657676 -19.660812 7.8528757 6.3962173 7.8163533 -9.2552 -9.08564 -2.6415694 8.696745 3.1920002 -4.445476 13.251852 8.677726 18.297737 -8.502684 -4.964007 -0.9481103 4.897273 2.7464037 -8.3893795 3.0402706 13.938828 -0.09625976 4.1840215 4.138744 9.429306 8.483558 -10.464385 -1.3638867 -2.8084266 -3.8205194 -1.4240141 -1.9948057 6.064109 22.374262 -19.246996 -6.985564 -13.219759 -1.9606878 15.085429 -0.6613113 -2.044076 1.0535867 14.333318 14.309797 19.384958 -1.4264257 -25.0366 0.46811157 10.47492 -23.952988 30.14826 17.892296 -2.0659876 18.692942 15.978718 -0.7843915 -18.859259 18.506939 23.451752 1.1360273 7.4002204 0.88610554 28.555248 13.911968 -2.4401267 -6.6314816 2.7986794 17.057747 26.738657 -24.37899 -4.494134 25.512548 -21.817724 2.2533507 13.12053 0.26759934 -24.38471 2.9281645 -4.1112075 2.4181638 17.130924 20.437067 21.948713 -10.405939 -13.155037 3.037852 -19.945559 -13.03483 7.568604 -12.683605 27.384338 12.010143 -19.161358 -1.6321167 5.593463 14.10441 9.832842 -5.901906 -0.006011322 -9.571736 23.727648 12.7001505 -1.9795425 -10.241799 2.992942 -0.038243704 -7.0684514 -1.9848244 12.153457 1.3340497 -3.465323 -1.0962765 4.2109504 2.72627 14.874098 14.890312 1.5467505 -4.638702 -7.371909 2.8476312 3.3612428 -2.5244906 -2.7007928 -1.5073749 -9.412364 -9.953474 11.5221815 19.24348 1.6644464 3.3297515 4.4745345 -2.3039417 14.293129 14.050374 2.7991333 0.71386755 -2.2076426 3.5798762 -2.0460768 11.415343 -4.7016606 7.8787546 13.335828 0.08967379 -3.2488773 -8.928497 -9.41945 6.9938593 -19.083841 -10.75511 -4.3800187 1.0809623 -1.1009729 0.014561698 -0.6672992 14.269877 -7.286778 -7.459456 4.5173388 1.3478692 18.432343 -5.219185 -1.2971771 -4.7743874 6.0354385 1.6527088 -0.030426912 -7.373592 13.328958 -0.89629984 2.2367415 -6.248003 -4.623979 -1.9084157 14.417735 7.6067715 5.855292 0.56468606 -3.3607874 7.778289 4.7187347 -18.441658 -4.1572523 -1.8017052 -0.25866503 -7.393364 -3.0892823 -2.3184168 8.061504 -2.0923185 5.7705326 4.421321 10.278143 -6.6991534 0.65131277 3.8482144 13.359139 -0.106825754 24.292807 3.7738237 1.449056 -11.984955 0.39714688 2.1980958 0.7268425 -6.7003193 -9.437103 1.720865 15.367613 -8.5000725 -1.7760316 -7.2966423 8.442233 -4.52451 18.886322 2.0537367 15.710433 -9.399814 1.62711 -19.774849 -4.501785 8.759166 5.558313 8.009986	2,6-dimethylheptanoyl-CoA(4-) is a multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,6-dimethylheptanoyl-CoA; major species at pH 7.3. It is a multi-methyl-branched fatty acyl-CoA(4-), a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 2,6-dimethylheptanoyl-CoA.
10951899	-3.9123802 12.793932 -14.177883 1.8029176 -7.0256424 -3.712678 -3.8403852 -3.2249131 -2.6132708 1.4054152 -5.1445446 -12.206964 -1.0728635 14.813837 -4.1895294 -3.5257843 -1.5999159 1.4217976 -11.579708 4.053732 -10.222321 -5.629186 -3.5089483 -7.846102 -10.646229 4.089586 -2.1344352 8.426576 -4.513547 -4.632668 0.48233154 0.059454083 1.4695724 12.48222 12.6839 5.5391436 -5.286126 -5.8981566 -9.988985 -0.6077283 6.077223 1.9162788 -5.9575973 -3.4383929 -9.981782 -8.825299 7.9461827 1.1147484 4.4065585 3.5571978 7.7724624 0.32653534 7.8757596 8.441481 0.75387216 0.9817792 4.2220407 -3.6114347 -3.1735759 -3.8439252 -2.2836525 -7.534491 3.929704 12.54365 -8.286186 -0.6056644 9.622989 12.463797 -3.171101 -0.674556 -0.41235462 13.726104 -16.251884 -12.2621355 -0.64937556 -6.8060637 -14.0269375 14.002436 12.60254 13.606263 2.9579244 -5.097045 4.119313 11.826261 0.36961317 -0.57036084 5.547882 1.2453458 17.784292 -9.760292 -9.450581 -11.130639 -1.3140101 3.194163 -7.2892866 12.777922 1.264756 4.831735 -1.8885217 1.994236 0.1497114 -15.091318 -12.912612 -2.7862666 13.699453 -2.208717 -2.8001814 0.09369898 -3.5609488 9.603774 -6.1695533 -12.641893 -17.307852 -5.3607445 9.031823 -2.660165 6.1749897 1.2318873 4.135611 12.887603 6.669538 -5.6092334 -12.014228 0.94681835 11.760557 -13.905907 23.717642 5.7042313 -0.7189154 11.552523 13.982943 -7.977258 -13.65864 3.363506 19.137617 -2.2121441 4.4588847 3.4301095 8.246161 7.72622 -8.860743 -5.88154 -7.1758018 10.155806 11.016015 -4.783613 -3.6162276 6.6992173 -12.646006 -2.7187119 2.1031363 -6.093713 -26.901798 7.28774 1.401138 -11.122459 10.398435 5.0782876 3.4543843 -16.174623 1.3473965 3.0723202 -17.05797 -4.7751083 2.2183259 -4.475196 14.340691 7.879368 2.3516886 -8.44344 -7.026935 5.302655 9.499675 -2.6773837 -2.8892064 -10.491881 5.383751 13.094003 -3.5529315 1.3936242 1.0440786 1.1918589 -2.8615983 -9.210043 10.404665 -7.447479 -3.714042 10.879597 8.533847 -1.1146436 13.877305 6.8567142 3.7766147 -6.327456 -1.4571186 -3.3771777 4.361206 1.0983804 -0.41759735 -0.58184546 3.646981 -9.838351 6.573967 11.172126 0.8353756 5.281135 1.428453 -10.280429 6.074202 -1.2773587 9.897468 4.323802 4.275819 5.874424 7.7971354 10.107049 4.2531323 3.391145 -5.412296 -2.7953198 4.5798116 -22.421871 -3.6625886 -5.0579667 -16.094603 -4.996889 4.43539 -6.884964 -3.382659 -1.1748664 1.6768833 7.1597304 5.388647 -6.1377635 6.409446 -3.9887462 4.455308 0.4364519 8.388182 -3.0540185 -0.16987324 -8.753678 -0.041879416 0.0074317157 0.3920554 -3.306534 1.6152743 -1.499269 -0.14368035 -1.2544675 12.915006 4.761573 -1.8289422 6.5648594 -5.024362 5.4565744 8.167729 -2.6424713 0.03752652 -3.2507124 -2.9199612 -4.3137293 -17.398754 6.6445584 -6.495775 4.368466 0.90906656 3.9433177 3.6208606 7.633665 -0.12649825 -4.9624505 -3.1181545 5.8022685 10.214251 -7.3624244 9.696966 5.370364 -3.493737 -9.318669 -14.198437 -3.28591 -3.5072432 11.238824 9.106015 -6.0247564 -6.0177217 2.5841942 9.563238 -2.5064332 0.32374752 -5.034609 14.689659 -10.679241 -3.0473018 -13.763137 0.27482313 1.1941679 -5.5008416 0.6686703	Bistratamide J is a homodetic cyclic peptide that consists of L-valine and L-threonine as the amino acid residues. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
56679786	-2.4725828 2.8825245 -0.41882426 -3.42875 0.7451086 -7.997419 -8.101865 3.2317383 -2.377075 2.4878852 8.367805 -10.243471 0.1958662 11.011946 6.141411 -2.0716887 4.8440704 2.3810148 -12.191859 5.5381556 -3.8731477 -5.492635 -0.85016924 -6.8226647 -0.8646517 0.6404949 -3.5311015 11.311479 -3.4480226 -4.2417774 2.3236656 -4.182288 3.6233299 4.8932767 1.678594 5.5316143 -0.41729543 6.4201436 0.18561414 -1.6530786 -3.7064366 2.235459 0.33880082 -6.8784833 1.8764889 -5.5678587 8.691036 -5.33115 1.5626147 7.5088706 7.9431186 -1.5425636 5.388269 5.039862 0.35052443 0.54095006 -5.9393826 -4.08708 -4.234529 -1.4565322 -2.3580523 -6.021795 -3.8272338 6.6839905 2.23832 -0.36987677 2.158567 -0.06386116 2.4525692 2.8683515 2.0674353 -2.5000155 -1.204596 2.431596 -2.8045266 -1.4063215 -8.430006 14.239323 7.747225 6.194671 -1.1038299 -3.9853828 2.1771755 1.2435358 2.1570048 -1.1999912 0.6516148 -3.1625392 14.7651415 -5.123439 -2.2989185 -4.2840986 -0.30487546 -2.024207 0.6940167 0.87494504 2.1904302 -0.1101877 -1.3128548 0.8367905 0.19407107 -7.088081 -6.969635 -4.6313505 1.8119191 3.9652689 1.5081505 -6.9467025 3.7840395 4.766104 -5.063252 -0.48087525 -6.3180337 -0.12063304 8.976805 -3.411773 -0.013840156 0.58237803 4.583001 8.126995 6.490918 0.4909462 -4.4455185 -1.0253309 9.34066 -12.8101225 7.7132897 10.041401 -3.0448341 3.8476257 5.2801933 0.7835974 -9.362293 3.9243345 12.000085 6.93333 -0.887161 -2.549273 6.2331634 8.1885 -4.371237 -0.9446672 -2.2124097 4.8212323 10.619348 -10.21109 -1.5396369 2.1032755 -9.262385 1.4317763 7.477679 -2.638725 -13.090659 2.118545 -4.132444 3.4038877 7.090781 1.9361212 4.6482463 -8.453173 -6.7916465 -0.04575268 -2.994306 -5.999055 10.839127 -3.190615 10.935403 6.7262993 -4.5258293 -2.0833106 3.152098 5.402421 5.9823527 -1.067939 0.81060624 -1.8675523 7.945917 3.9736993 -7.0542507 -0.3876035 4.2127137 -0.3758702 -9.436382 -2.6862063 5.295148 1.2627707 -6.367442 4.6269174 1.3322698 3.0410647 6.1709867 -0.9743014 0.052464828 0.9591687 -4.766907 -3.0771608 5.1213713 0.8842857 -0.23253202 -0.57692933 -0.4610835 -6.6529484 1.9432517 4.684182 -0.17953739 -0.7323778 -1.2667956 -0.7523831 3.625899 4.2126493 -3.326092 4.063888 3.3881166 -4.4197497 5.110569 3.38788 -2.038374 3.686083 -1.4200132 -1.9048941 3.9571502 -7.073083 -9.875741 -2.7584293 -9.439885 -0.49099237 6.4221706 -2.709543 1.0239224 -4.387766 4.772701 9.092431 3.2678905 -4.7797036 -2.2311494 1.7671487 0.88516307 2.6581867 -2.7617183 -2.094952 1.7941637 -7.5521755 -6.193252 0.18439072 1.737491 -3.0386412 6.2886734 0.12833661 -7.156002 1.254538 3.3630717 6.8723884 7.4059377 0.18419547 -5.0676036 -1.110229 5.014485 -5.585369 -0.87264395 -10.138199 -0.1046782 -6.268249 -4.5886245 3.8135467 -6.458461 0.10256216 -4.33412 -0.043256283 1.6898896 5.1927733 1.2529345 -5.6307364 2.2087674 9.442014 13.115531 -2.4146543 1.8343084 3.8893452 1.8790677 -0.6191061 -11.6314335 -6.2071443 -6.860313 8.921185 7.82355 -3.1730325 4.638452 -2.973527 8.699221 1.0668201 3.1476545 1.7720404 9.22412 -3.8407545 5.36713 -6.939275 0.35276553 -2.9033492 1.6852717 7.9068165	Egonolpropanoate is a fatty acid ester obtained by the formal condensation of egonol with propionic acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a fatty acid ester. It derives from a propionic acid and an egonol. It derives from a hydride of a 1-benzofuran.
610479	-1.5880177 5.530811 -3.7368417 -3.62946 1.4374264 -4.652315 -5.7222958 3.4251108 -2.6626956 -0.4932475 3.9338984 -3.787914 0.59840673 4.965995 3.30943 -1.6252213 3.2260158 -0.16859753 -7.73808 4.577317 -4.387799 -3.2901702 0.96518 -5.963502 0.9935097 -1.3722848 -0.08304773 5.124194 -1.1771502 -4.7347717 -1.5672541 -1.8694749 4.0554986 4.3363614 -0.19625163 7.165222 2.9119496 2.988401 0.28812644 0.90526646 -3.6125207 1.8662913 2.5957081 -4.76771 -2.200241 -1.681104 6.6300516 -3.6685305 -1.5994055 3.6931903 6.1819167 0.70154 3.9139895 3.6101544 -0.7860251 -0.27515978 -2.0775132 -3.6011035 -4.606368 -0.060718916 1.5217159 0.58607614 0.10828048 1.9845579 -2.9405112 3.7133431 -0.34516495 2.9756637 -2.2890506 1.8484308 1.5690732 3.1066234 -2.5562472 -0.5552278 -2.3797116 -0.49946797 -2.6721847 4.0270324 6.5327873 6.9718323 1.8493116 -3.3827763 1.2586545 1.1836803 -1.6955668 -2.6629062 -0.75713575 -1.8906326 5.4526 -0.76985663 -1.83997 -5.0628304 0.21258773 2.8642664 0.6018121 1.9836743 -0.06885913 0.09644701 -7.107925 0.7576631 -1.4435747 -3.5566945 -5.3131824 -2.4135175 2.5763774 0.23964243 -0.33773506 -3.7095554 1.2667462 0.4985566 -2.557387 -3.634522 -3.6352098 -2.9913363 3.5804055 -4.1870775 3.8337631 3.1937664 -0.38253796 5.189275 1.8922372 -2.4555955 -4.040193 -2.148183 6.6789875 -4.472087 4.989551 2.4663544 -0.62985027 0.66981786 4.886118 0.47317022 -7.091632 3.6110623 5.0328026 2.947961 -3.041384 -5.3944016 2.387525 5.401882 -0.66309625 -1.6276162 -1.8887013 2.0331025 7.6884427 -7.3929276 -2.365837 2.5005279 -5.435485 0.9548091 7.2227407 -4.991984 -9.158591 2.0858977 0.3407628 -1.328939 4.1535244 -1.197842 -0.30721837 -6.772732 -1.4204588 -1.6306698 -4.642412 -1.5250046 4.2254324 -3.1085145 8.72796 4.1782255 -4.1967053 -3.5928724 -1.3558735 -1.8629968 7.007303 -1.416106 3.3800993 -3.5099044 3.7443168 -0.28510195 -4.731 -0.33098692 7.1027155 -0.36184624 -4.116514 -0.629875 3.1064343 1.4382892 -6.8244963 2.494547 -1.3951017 -0.070211805 6.8869357 -1.7403481 -0.45875663 -2.0990458 -4.9876666 -2.898449 2.4138825 -1.9469782 -0.518519 -1.6786381 -0.2369512 -7.9725537 1.6200312 3.2593486 -0.8779807 1.5679057 0.8947647 -2.0828137 6.4184237 2.752785 -2.8705444 7.783234 2.187911 1.7469951 5.2293434 -0.10615197 -3.1813197 1.0447516 -0.6841863 -2.7664316 2.2264152 -5.701459 -7.440301 -1.781673 -5.537418 0.7744892 5.971588 -3.2776017 2.1207004 -3.222709 1.6713394 9.110946 1.46273 -2.3493776 -1.5528436 0.377863 -1.4403027 0.16067219 0.071725264 1.1022027 0.11344978 -4.2504625 -2.7631693 1.4048029 -1.982539 -3.1204455 4.3581557 0.5095314 -5.374484 1.7239531 1.7011052 4.727974 4.360742 -2.2992527 -5.101454 -0.8790982 5.1767306 -2.8097508 1.8705306 -5.7136354 -1.1447834 -2.0308664 -4.1697135 2.8974998 -6.1571765 -1.1666563 -0.70497257 1.6380876 0.746562 3.5737574 3.023728 -1.3042704 3.2884865 7.396374 8.113663 -6.154161 2.3202183 5.3924794 -0.13654408 0.024866134 -7.506735 -5.6372504 -3.1756182 6.0653863 2.8620903 -1.3501065 4.1244707 -0.8177808 2.9875653 -2.6638134 2.7725146 0.9586566 4.430796 -3.604822 2.2887762 -3.4731054 2.0688443 2.4602888 -0.40345788 3.2935	Tolfenamic acid is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 3-chloro-2-methylphenyl group. Tolfenamic acid is used specifically for relieving the pain of migraine. It also shows anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It is an aminobenzoic acid, an organochlorine compound and a secondary amino compound. It derives from an anthranilic acid.
119058134	-7.5930276 20.275894 9.677456 -4.253702 -2.8787081 -50.79255 5.318809 -0.9446175 28.051878 11.511279 1.8822957 -13.006401 -22.582918 12.7755375 11.174321 -5.2339706 14.158174 -21.379297 -59.65256 29.865038 -15.460877 -42.23723 -29.792461 -14.238364 -20.796078 6.7487197 10.05049 17.696327 3.4461672 -17.932388 7.5454073 -9.297098 5.986751 23.967714 41.14799 3.1280477 -13.611227 27.344078 4.4585824 1.5006182 -28.012747 13.295108 -1.2124596 1.23856 -9.753432 0.08910673 -2.658066 19.429543 -7.2982855 51.89127 21.40453 -7.3449364 25.544893 7.5110664 37.12148 2.0194983 -7.251664 28.849241 -9.213749 -7.0530195 14.822828 -20.137047 5.261727 18.85265 -17.885416 -0.6515924 15.651509 9.483775 -0.87915945 -17.921059 2.4189632 12.419264 -29.629776 9.152861 -0.49272275 -15.074981 -42.198944 27.712917 0.491716 8.0311575 -26.575914 -20.301867 -13.551874 9.111452 16.2488 -9.772354 22.440302 8.201422 23.603397 -6.5425506 -2.7470922 -1.270915 -0.94183314 12.375818 -5.3028927 -5.9946985 22.617727 5.7787485 -3.498879 -10.339768 26.387655 -3.1697972 -36.33412 -4.9545693 21.540369 7.691073 -7.500329 4.6743226 3.6396255 16.01275 -19.19549 12.652463 6.4954205 -4.170504 38.00051 -24.15888 -11.875463 15.609045 26.514055 21.12396 20.912865 9.422183 -29.689302 -9.660685 19.737368 -47.17682 40.773975 25.060259 -30.50047 21.54553 0.67446566 14.767277 -37.17985 42.562195 55.199482 8.133798 10.394612 -8.088561 46.428288 34.10086 -19.595083 -2.0419111 7.9372864 14.098576 55.50681 -25.868189 -19.304878 41.99557 -29.802086 4.675372 17.646133 12.734926 -28.14674 11.176516 4.3836308 13.9441 48.02161 27.628664 50.559555 -12.002891 -47.62674 -0.3315059 -24.403784 -2.351069 13.029366 -7.9783845 70.22905 18.879215 -30.444456 1.1806196 19.379347 28.215628 23.48158 -6.6728153 -9.711205 1.9253563 40.34954 37.478874 -10.106761 -6.997606 -25.703844 3.1669562 -27.307034 4.8133287 4.69236 -6.136277 5.232152 -17.713251 11.553826 -0.7102022 19.868246 15.103556 8.478069 13.836343 3.6891186 19.272112 9.31938 3.9842117 6.984577 5.005178 0.31062952 -1.9874821 14.763009 33.679638 14.241584 -3.2059126 -2.1376133 -0.34819278 0.4584795 19.794096 8.790186 -6.4265695 -18.04198 -8.115896 -9.865064 21.456888 -8.542336 -1.808472 15.307542 -12.869425 -3.8333595 1.2065305 -4.8092785 26.839327 -15.71402 -22.342064 -24.18542 12.721089 7.184867 16.08834 0.7423265 7.4999795 4.6560926 1.8999035 -2.4722726 2.0817513 25.365396 -0.8421114 -37.379898 -19.425722 -5.378416 -1.5760326 -1.695401 -7.2722626 22.14615 3.6169562 2.211946 -16.796522 -9.295987 -3.900284 12.32428 9.261508 -15.331818 15.821541 14.293437 19.172863 2.3720067 -35.303707 -14.930995 9.228464 -16.698454 -18.153238 6.3952594 -3.248287 5.2535987 -9.807257 18.418686 14.471891 27.811966 -9.189692 3.945919 2.905609 1.1250747 3.7961702 39.291336 35.897743 -6.2689867 -17.517054 17.207396 16.508348 -1.1381702 -3.953535 7.226014 2.0838578 26.035294 -22.720867 -15.627785 -7.5008245 31.048388 7.3481793 17.627361 -20.019835 47.275913 -7.169299 8.780746 -42.824467 -8.101329 -10.210277 23.26698 12.605891	[6)-[alpha-Neup5Ac-(2->6)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->]n is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Capsular polysaccharide of Streptococcus suis serotype 1.
134692112	0.533445 2.8089201 3.5423377 -7.7818494 -0.12638676 -8.467068 -0.53680897 3.6356404 -4.035853 3.0120018 5.3636446 -5.0954723 1.3606541 -4.353005 -1.818124 -5.7914457 -2.6088908 -0.33668426 -5.1496215 4.0028973 -8.986958 -6.8766108 -6.6713867 -9.175668 -1.6112325 6.2248015 5.989419 4.2616196 -3.6976786 -8.038729 -3.2080727 -7.0602913 -0.13605894 7.8881416 3.8519032 3.892748 -2.0090706 6.7687645 1.8894082 10.31705 -2.865718 -4.8305798 0.6919655 2.5658875 -8.03372 1.1882291 1.1902888 0.99837595 -4.2785425 5.0555515 8.134317 1.0240772 3.7801368 5.9138594 6.256609 -1.3834934 5.5823145 0.112128094 -1.6906158 -1.1306467 -0.56649816 -3.8513138 4.0594544 4.6127043 -4.5288973 2.81691 2.940023 0.5545513 0.23202293 -0.09005234 2.3532186 4.9082847 -6.2956457 -0.77890545 -5.6764193 -0.43603823 -5.309266 -3.0309129 -1.3387676 4.1684966 -7.2467318 -5.0113173 -2.683513 4.054838 4.309044 -3.566902 -1.2683752 6.204034 0.6237263 2.3785565 -1.516397 3.8599596 -0.85744756 4.892342 -3.1741698 0.45275185 1.3267404 -2.0273566 -2.714015 1.0688059 2.561861 3.1714764 -3.429878 -3.0253525 -2.3846257 -2.2865431 -1.7371303 -1.7849122 -0.70951146 6.3693852 -5.317048 -3.8447058 -5.881151 2.063935 1.147391 -1.8419664 1.8373072 1.3950733 3.302912 4.482439 5.406917 -1.4155122 -3.5633302 -2.4057426 2.571507 -6.648763 9.501738 7.7522364 -0.72836345 2.481096 8.632057 -0.11402738 -4.633825 6.089269 3.834983 -0.8548546 -1.0578847 -1.1523154 11.587187 0.41944933 -0.542463 -1.9761469 3.410106 8.879443 8.9036 -7.379313 0.60475314 5.6424375 -4.137191 1.3298053 0.9832026 1.4097823 -5.0710325 0.11236811 -0.14773273 -1.1053344 5.009521 3.6213443 5.8271585 -2.5817811 -11.147431 2.4161482 -2.6035943 -6.903161 2.5507689 -8.714429 7.271694 4.6227555 -6.693788 2.8682973 -2.2404726 3.6794996 0.8327848 0.420878 1.1260264 -3.246801 10.303132 6.693107 -5.5461063 -10.955894 7.8657646 -0.1371066 -3.7543042 3.7015448 4.094994 2.1273348 -5.0851746 0.65010494 3.6046522 6.27013 7.4757433 8.489336 0.20110145 -4.0019174 -6.6658807 1.3661067 0.97346354 3.1399717 3.2038524 -2.5965252 -6.9106054 -2.9680867 2.5598338 6.144666 -2.7569325 -2.4767075 4.009702 2.8177557 4.091745 3.6173894 -1.2664843 0.1817609 0.2953422 -1.5114353 4.0316496 2.7406702 -8.5858345 -1.9436494 2.6099582 1.7800736 0.873422 5.4291396 -3.9985735 3.3209224 -9.803888 0.14264958 -0.34977648 1.3621222 -6.732473 3.9549694 -0.60339844 3.2232606 -7.4680343 -4.674399 4.3324857 1.6674535 5.903943 -1.2318765 0.13078994 2.1100435 6.516919 1.1139164 -0.83252835 -3.4419057 2.4089584 -4.341874 0.90140605 0.03167303 -5.5756016 3.2286801 8.076152 3.0768604 -0.06002298 3.4278958 -3.089843 -0.3437726 8.476708 -5.9150763 1.9860914 -2.550022 3.75069 -6.065157 -1.2196664 -1.7286125 2.1282766 2.3853598 4.996216 3.2078125 9.943256 -2.7426288 -2.5741134 1.0070956 7.510205 7.9257793 7.6808233 -2.1038935 1.2382042 0.0922155 -3.791149 -3.2459774 -4.6354957 -0.04979703 -2.9024842 0.44728732 7.2861247 1.3223066 0.62343115 1.024799 5.0310826 -1.2858198 14.171988 1.0701283 4.719331 -3.4847481 -0.9572884 -6.4550524 0.38956422 1.1419681 7.618665 1.5029997	S-methylthio glutathione(1-) is an S-substituted glutathione(1-) resulting from the protonation of the primary amino group and the deprotonation of both of the carboxy groups of S-methylthio glutathione. The major microspecies at pH 7.3. It derives from a glutathionate(1-).
46173793	2.631225 13.118102 -3.049288 1.3717691 1.2898972 -16.792286 2.4826832 7.470876 11.511188 4.6638875 4.6671677 -8.145892 -5.4273896 16.589647 4.9661694 -1.5080317 8.1973505 -3.3688457 -27.812021 13.840919 -8.505455 -15.476076 -12.110863 -4.0595303 -10.25871 1.372094 -1.646777 10.786251 0.5735749 -11.553193 1.915045 1.5384129 2.1995125 11.307074 19.200289 2.0666952 -0.741723 11.356628 -3.3278983 -4.8733697 -7.696466 6.715944 -0.053136468 -6.711853 -7.4560475 0.91124904 2.9467585 0.9507276 3.0480797 9.660489 11.43716 -8.00779 8.694431 4.299266 12.496016 -3.4232683 -3.5090795 -0.03471698 -8.97664 -3.5957742 1.089493 -2.9776 4.7955585 12.318975 -7.7877183 0.5487708 1.9833907 5.009828 3.4877868 -5.4031873 1.2407198 4.711777 -14.552189 5.57855 0.7314176 -3.0501888 -15.282225 11.306669 5.3409476 5.8584847 -7.4536796 -7.701438 0.39632207 4.7206593 -0.21233347 -2.2209303 12.72984 2.2420614 8.807041 -8.15538 -3.4078434 0.96471816 2.2514842 1.0859826 -6.1073365 0.6408539 8.894782 -0.798821 6.1991405 -3.8903582 6.17032 -1.7485104 -13.109375 -0.9816449 8.451428 2.361201 1.7237874 -4.03777 0.5800948 9.422451 -11.659065 0.2528941 -0.9245662 -2.7687566 14.504295 -5.9749775 -1.0069723 2.5037906 8.9868 6.716759 11.232996 2.0438354 -17.409182 -2.1819673 8.596795 -19.751867 19.460358 8.367909 -6.526272 12.170111 6.3268113 2.9621563 -18.33769 15.633475 23.457676 2.690921 12.735786 0.37071303 14.236265 16.224724 -2.376449 -2.5059128 -1.0886965 5.333265 20.210194 -5.450387 -4.4941826 18.963737 -14.929296 1.8484136 11.097411 2.8544652 -20.660042 1.6088508 -2.7659395 2.8998792 16.988897 10.580527 13.986701 -9.013504 -12.658706 0.9675486 -19.667547 -0.22298825 3.4479988 -7.7612677 26.245611 10.505808 -11.422883 -2.4154372 8.855568 9.519865 9.813199 -2.0498035 -1.5684528 -4.2256894 15.133563 9.632169 2.1852279 5.111969 -6.4839315 1.6486211 -7.1602116 -0.41250578 5.526244 -5.4024863 0.4061665 -3.4707656 0.3712834 -4.1481423 8.6641 6.8940086 3.3405943 0.7448338 -1.0850693 6.3316936 2.265526 -3.633383 -3.8244815 3.429631 -1.2413456 -5.5798573 7.438916 10.567326 8.135501 3.7341967 -0.14634144 -3.0539248 3.259923 9.2600355 5.193903 1.8331923 -4.3121014 2.1430676 -2.0736594 6.9861846 1.3904657 6.4846916 3.6085389 -5.2150455 -6.1999693 -9.40071 -3.402333 5.543675 -6.205492 -11.38944 -7.064565 -1.9902712 2.9789948 -2.8990593 2.429524 6.255261 0.91582215 2.3985903 -5.324794 0.13897216 9.212669 -2.118845 -7.7395353 -6.465541 -0.5095377 -4.508494 -4.702439 -1.7195266 6.0213695 -0.91044265 2.1032507 -4.1266556 -1.9414518 -3.2734756 6.425456 4.036941 -0.41672945 5.310855 3.6685085 8.950385 0.5970619 -15.340411 -4.8129196 1.8217094 -5.3476243 -2.0781162 -3.5548303 0.18145701 0.31112292 -2.9148088 5.6882524 -0.20024738 4.4922585 0.84635866 1.3299468 1.668752 3.656898 -4.6450024 14.841183 6.8614454 -0.100241154 -8.186193 2.732702 1.8635327 -0.17826924 -7.8579473 -3.7435699 3.0406072 5.001092 -11.869212 -2.8455298 -5.812963 9.536476 1.3927714 0.05099733 -9.030527 16.794096 -5.7321215 0.3855785 -13.289601 -3.7383451 1.2850664 4.8618803 5.593251	DTDP-alpha-D-mycaminose is a dTDP-sugar having 3,6-dideoxy-3-dimethylamino-alpha-D-glucose (alpha-D-mycaminose) as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-alpha-D-mycaminose(1-).
21600402	-3.3319016 4.203688 1.0278788 -0.6302103 1.4472531 -14.3609295 -2.5395362 1.2073598 2.191735 5.8640223 2.4364715 -6.8264413 -3.5321534 6.9634523 6.561419 -4.208377 1.8865201 -4.2114096 -17.007395 8.458532 -7.226083 -6.5292163 -5.529953 -7.2663283 -3.040584 0.39918992 0.191275 6.126876 -4.857512 -5.9513993 -3.9936552 -2.2210968 1.5678964 6.4511127 6.744456 3.2190945 -3.5882509 7.137932 0.4693573 0.8612345 -6.4566073 1.5273341 2.2212803 4.5375137 -5.6495414 -1.8534105 5.7951465 -0.15905674 -3.5067356 11.826916 7.071903 0.3822034 8.632161 3.4017234 5.68785 0.375824 -5.8794327 1.7240263 -3.8585534 -1.4777954 2.5918858 -5.746539 -0.5849598 3.4852116 -5.2652464 1.7023435 -0.270427 1.4080161 -1.8610597 -1.2473557 1.6958652 2.7175987 -4.860118 1.6655161 -1.960391 -5.0250206 -11.183871 8.062853 1.6123015 5.9301176 -1.2155898 -5.4534206 -1.6181002 2.941489 -0.5383042 -1.1544919 3.5731697 1.869624 6.114369 -0.9373048 -0.4368774 -2.3605316 -2.0093706 3.3549867 0.7340736 -2.1519907 6.16644 -0.41797087 -3.5946727 -0.6770814 -0.5620294 1.3882794 -9.391591 -0.1581471 6.276504 1.5569221 0.15573172 -1.622847 3.0748603 3.0502574 -8.160106 0.96756214 -1.129294 -3.6116931 7.4284773 -4.483163 1.7738433 2.555703 4.005725 8.496675 6.6181126 0.45729953 -8.476143 -5.0430484 7.7286353 -10.985886 9.864139 5.2118707 -3.2311213 5.0076933 4.131508 1.0209147 -5.7444587 9.18707 9.089101 1.1377594 2.496417 -5.3807406 6.3666096 6.960058 -7.4449687 1.3254938 2.1510694 3.2070394 19.285763 -3.6088064 -4.8144836 7.8837442 -8.336591 2.3356817 9.964632 -3.93452 -7.0134006 0.61787486 0.009162696 3.9265084 7.803054 3.408938 10.138447 -4.343828 -10.03805 0.65916264 -6.9683137 0.33506596 4.937734 -3.1842782 17.975365 4.598056 -5.7289343 -1.7233285 4.70933 5.452566 7.4063563 -0.9132304 -0.03544447 0.2473456 11.118851 7.8804884 -4.2744975 -3.40975 0.27329454 4.4152794 -5.801128 -1.0668466 2.7345228 0.86074907 -1.9161317 -3.0302432 1.9771779 0.15087026 8.489902 3.550418 1.941565 2.1890748 -4.273613 2.053339 2.660191 2.1712773 0.89842623 -1.2254909 -2.237328 -9.46145 5.8329153 8.284225 3.4622204 0.19529893 -0.82658994 -1.5830331 4.6485205 6.2935295 -1.7459459 2.632367 -2.8210447 -0.35078412 0.44939142 5.620965 -3.9324036 1.0506676 1.5439613 -6.3214536 -2.2098305 -4.8464375 -2.9105754 3.6519923 -7.4660892 -4.841831 -0.44989443 1.1342705 2.4755225 1.1496956 2.762463 7.0448895 2.711429 1.8881648 -3.0187125 -0.32838517 4.963168 -0.7793176 -7.332094 -3.510799 0.17595685 -5.9098787 -0.72856873 -1.570916 2.1581583 0.569049 5.22723 -6.6302204 -4.0178885 1.0796583 1.7209039 6.5810046 -0.47188628 1.0445626 -0.15702072 3.8677754 2.7071707 -10.348883 -3.3572295 -1.8505137 -2.0665402 -5.4220314 -2.1300135 -0.21936774 -2.9603841 -4.814497 2.4938555 5.222405 5.464113 4.774133 0.123820424 -2.4825468 1.6439852 10.415859 13.666026 2.462891 2.6644232 -0.867155 3.9599001 -1.0554271 -5.560838 -6.319842 -4.7093453 4.0288897 10.755168 -6.9684505 3.5285633 -2.0164893 10.8250475 3.7263126 8.192506 -2.8983457 11.497455 -1.9909779 2.821614 -7.329419 -0.018991634 0.32246205 7.3752937 3.6736448	Glucotropeolin(1-) is an aralkylglucosinolate that is the conjugate base of glucotropeolin; major species at pH 7.3. It is a conjugate base of a glucotropeolin.
86289698	1.7454967 3.8011267 1.1050315 -6.0586367 -0.6974999 -9.4428425 -2.0840907 3.7443023 -0.61670923 3.9929907 4.6845446 -7.3704925 -1.5631084 2.4641962 0.5316577 -1.0137846 2.1890898 0.94101125 -15.662839 4.29003 -6.3838854 -8.62173 -2.980999 -11.230105 -6.049496 5.8227253 1.43142 12.164895 -3.264935 -5.524405 1.8333337 -3.685433 -0.22454967 7.4342194 13.2350025 4.8895435 -4.5172462 11.736031 -2.8188522 4.235107 -4.8912907 -4.456005 -0.6510157 -1.8142942 -7.1730247 -0.62657994 -1.2399497 2.4709427 -0.07534078 9.89695 7.1215672 0.16208299 6.444268 2.699126 6.9678984 -4.147032 -0.3167442 3.9488153 -0.17821148 -2.7006812 -0.44035557 -8.574215 1.0312628 12.3861265 0.6199026 -0.15893371 1.7454212 2.4566183 3.457497 -6.6314254 0.6800478 1.889179 -8.4914875 5.2469153 -1.6153277 -1.8789854 -7.786077 9.208245 2.6321623 4.55715 -9.857636 -2.848943 -0.7839026 7.0323157 3.5662742 -3.717961 2.0755434 1.2341437 11.556479 -5.680875 0.24912867 2.9431748 4.7296004 0.16427782 -1.497447 -1.3426508 1.566504 -0.4671035 2.6472366 2.845904 6.7493854 1.1593487 -7.031499 -1.883139 -1.5489109 5.778847 -1.8577237 0.021315482 1.7381606 7.8410196 -6.0937443 3.2286649 -5.1076365 -2.2637389 5.913943 -4.691569 -2.809538 6.160918 7.4726005 9.122862 10.46679 2.9751637 -5.606826 -1.492646 4.376549 -17.495268 11.021367 10.482835 -6.756629 5.5427985 7.196139 -4.579908 -9.462683 7.6657815 11.13959 -0.809528 4.6610346 1.5685742 13.927063 5.279207 -6.450572 0.852769 0.16247626 4.642642 12.584963 -13.201236 -7.3220882 12.874131 -9.784068 0.78834105 3.3985827 0.7567257 -8.59929 3.5567243 -2.5355287 3.5557766 8.819393 9.672975 15.153267 -3.8667717 -13.191746 2.2413888 -5.4960012 -5.47143 4.3410864 -0.16242735 11.987258 11.381156 -6.4750457 3.5227063 4.168086 10.372314 0.37140846 1.2220503 -2.894078 -1.3112222 13.191759 7.075285 -9.5501995 -8.47342 -0.6301364 0.36550057 -7.5142674 1.263389 5.9793124 2.554231 -2.345544 -2.6066592 3.7175765 6.201456 4.9987206 11.062947 -0.09053084 -0.8896783 1.0166289 4.04753 3.044985 4.2877555 5.470612 3.00584 -3.5578446 1.3241956 4.7365255 6.631847 3.001738 -5.258938 0.71608377 -1.8296264 0.6512162 1.2717962 -1.2734051 -1.2864296 -0.27517968 -7.774213 -0.3990297 1.4718298 -3.1848803 -2.4613757 5.896032 -4.0477133 -2.8513603 4.208778 -4.9184513 6.0344386 -13.253957 -0.035775304 -8.073564 1.9044403 -2.8465798 6.6075907 1.821362 2.5607712 -2.8044324 -2.1165504 -0.50005877 -0.49970585 10.802762 -0.47907296 -7.6502914 -3.1093197 -3.7181575 -1.9979798 0.8516048 -1.0777671 4.5440187 3.8120315 0.5923717 -2.8476064 -4.511068 2.6490276 6.721316 0.52627075 -2.9549117 3.7844522 2.7164514 -0.004774034 6.1435437 -9.032708 -5.573533 -0.6147865 -2.4263854 -4.6619973 -1.4079776 -2.5253515 3.359321 0.16982034 4.9994545 -4.0192137 7.546975 -2.5039582 -3.7143235 -3.3634956 1.1148082 1.3051507 4.8859034 11.073224 -2.509728 -4.4927073 4.614344 -2.1652634 -5.3491354 -0.65455866 -0.48601767 -0.31086484 6.1482973 -0.37831968 -2.3143773 -2.8675914 8.072801 5.2161436 5.2433977 -1.9345233 9.428096 -2.710295 1.2081227 -10.765583 2.5709293 -1.3845195 4.2769947 5.098942	Ascr#27 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,15R)-15-hydroxyhexadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a (2E,15R)-15-hydroxyhexadec-2-enoic acid. It is a conjugate acid of an ascr#27(1-).
2227970	-0.6813272 7.5488524 -4.4936123 -4.4154124 3.359922 -5.3430305 -9.421338 3.7601407 -2.7002764 2.520803 7.1865897 -6.8504777 0.69162136 8.218281 3.9944563 -2.4500492 2.5352747 0.0031564236 -11.389782 3.713848 -4.8824925 -2.2334275 -0.4221331 -4.8228674 -0.5372546 -0.3836024 -1.5497469 6.155846 -0.6417252 -5.1223707 -0.5121919 0.10043319 4.2047276 5.7210207 0.7848811 5.9581404 1.8673272 2.772773 2.2254233 -2.4594815 -1.6832094 2.789807 1.2013093 -4.994816 -2.5731792 -2.6175206 7.9578075 -4.373246 0.060702816 4.1986294 5.3163977 0.3652822 4.5228763 3.7579677 -0.8603132 -0.383307 -2.768796 -4.3939157 -5.906384 -1.2220882 0.54084456 1.7914116 0.56674445 1.057042 -3.2698271 1.0551628 -0.8131987 2.949417 -2.8310087 3.5989995 1.3025367 2.1413488 -3.7543488 -0.9464451 -2.6117158 1.41558 -3.2838216 5.6145806 7.7642617 7.2866 2.3112674 -3.7938232 1.9520701 0.8872139 -3.4312875 0.07843309 0.4843972 -0.8278834 6.4743605 -3.140826 -3.1142352 -6.72774 -0.7000133 1.6220324 1.375491 2.4943373 -0.62232906 0.32667014 -6.2243156 1.7612038 -2.2378702 -4.799714 -6.1650834 -1.1727232 3.2415214 0.07231605 1.3775585 -3.9514298 2.0690532 2.0910232 -5.164269 -3.912071 -4.8091164 -4.5972385 8.023645 -4.7931933 4.9832916 3.042885 0.89586514 6.49571 3.7153187 -3.4318187 -7.143526 -1.9039795 9.404203 -4.7590237 8.143165 3.7517817 -1.229421 2.5834994 4.895203 0.77782613 -8.594452 3.0608566 7.659858 3.1051004 -2.3316603 -4.6946383 2.7738986 6.0792346 -1.086805 -3.2816384 -1.1493602 4.0878296 7.8557835 -5.878699 -3.4660745 4.1456523 -9.194291 0.7070489 9.394411 -3.8453453 -12.521708 1.5111831 -1.5059388 -1.1461034 4.560443 0.34136766 -0.6468883 -8.486385 1.3155406 -2.5844107 -7.5705786 -3.0929666 5.209249 -4.634913 10.044024 4.7130017 -2.0103097 -3.0136561 -1.4695852 -3.9676857 8.109465 -2.6792755 4.7416954 -4.138019 3.5505795 -1.5155346 -2.8714728 1.1918465 6.234571 -0.38128614 -1.8691257 -2.1825511 5.910957 1.1281096 -6.694525 3.2813413 -1.6551441 -0.81757665 10.459655 -2.8881936 -2.7429605 -2.8475816 -5.4950438 -2.7917132 -0.03905207 -3.4687796 -0.74596936 -2.989303 3.5483208 -9.809985 2.6762438 2.543698 0.31662586 2.5993443 -0.92363685 -3.2129014 8.737033 1.9642096 -3.7219048 10.3457365 3.7614088 6.1183586 4.9230485 3.5161202 -1.4302595 4.786854 -3.314741 -2.7775102 3.6784656 -13.463047 -7.6129704 -2.807956 -7.0931296 -0.37008333 7.956164 -7.5461864 2.9686685 -4.063777 0.94320166 9.968736 2.098028 -3.6557817 -3.0974479 1.661871 0.17687821 0.5601466 2.8062503 0.73022944 1.9937395 -7.3997827 -2.8687959 0.5623384 -2.2638135 -1.7931997 4.7530985 0.27370286 -3.5736942 2.4711888 1.1902436 5.5947156 6.375595 -0.873328 -4.884131 0.67472667 3.9155986 -3.7416751 1.4453359 -7.7559004 -1.2279139 -1.1519439 -6.001506 6.3683395 -7.031315 0.013488665 -3.2079961 2.122603 -0.14080772 5.2721086 2.1116834 -0.34435546 2.5116444 6.4331384 11.2000675 -7.457798 5.2003703 4.6276493 0.26044184 -0.12309196 -6.1523495 -7.898624 -2.4502718 7.2587204 2.4508977 -2.1484604 4.4165225 -1.3939898 2.9392967 -4.365899 0.9149357 1.1547828 5.0370574 -4.5667143 1.7360027 -4.056704 1.1995804 4.0310245 -2.6197944 1.4291276	R24 is a member of the class of quinazolines that is quinazoline-2,4-diamine in which one of the hydrogens attached to the amino group at position 2 is replaced by a 3-chloro-4-methylphenyl group. It has been found to stimulate the immune defences of the nematode Caenorhabditis elegans, so affording protection from bacterial infection. It has a role as an immunomodulator. It is a member of quinazolines, a primary amino compound, a secondary amino compound, a substituted aniline and a member of monochlorobenzenes.
90658453	3.5205464 8.032908 4.9213195 -8.573355 3.7250276 -8.311754 -2.9120889 8.012622 -3.601219 4.5786886 9.434398 -9.014568 0.296325 -3.4302123 -1.9549347 -5.583357 -2.1951199 6.567991 -12.190581 0.79704684 -8.936388 -5.27091 -2.4302955 -14.105285 -4.5728106 8.250885 -0.20448765 10.076072 -7.5183296 -6.9538302 0.8760718 -7.043323 -2.6419551 6.653068 10.183801 6.35127 -5.1653323 17.363142 -2.1367884 6.2031155 -4.9847884 -10.554066 -2.0783596 -5.601335 -12.5428705 0.17885223 -0.51607704 4.3059 -1.9114377 7.7472105 11.808867 2.7180042 8.009293 5.828127 7.6523724 -9.793039 2.0322886 -2.2412012 -2.9068856 -4.5417957 -1.2147143 -12.109484 3.2790546 14.137128 5.834941 1.3356609 0.7815857 -2.9412715 6.3258953 -1.3022598 -0.935859 0.8976596 -6.7942324 6.946609 -3.3384097 1.2069639 -4.4772177 7.544027 1.2699634 3.3203115 -8.112292 -3.7358081 -0.410967 5.8244195 1.9079602 -0.48333937 7.9890633 6.747668 15.145605 -5.39003 2.4539073 6.992285 5.9873276 -1.9106605 -2.3766654 -0.7835549 5.214532 -1.1228448 7.3760853 7.2883725 8.209055 7.2611723 -6.6558237 -1.9758325 -10.936064 3.4578624 3.4724443 -0.72032976 4.8903112 12.104763 -7.003189 3.551 -9.253474 -0.3774511 5.6683464 0.84160644 -3.1683629 1.6835346 7.9466105 9.035996 15.1611805 3.7832227 -12.725439 -1.1523706 5.215222 -18.928955 11.961535 14.045998 2.6532762 9.136949 13.049127 -6.265291 -6.2269263 7.3793063 10.26412 -1.5660194 6.9801874 3.8299425 18.028343 1.3502525 -7.672392 0.48429397 0.1568555 6.6489463 15.556269 -17.404522 -3.4273098 16.800806 -11.030514 3.0180237 6.145359 2.8073666 -9.990931 0.8451811 -5.382935 5.781364 9.644152 14.698656 18.52332 -1.5152234 -12.431154 1.8882853 -9.2802305 -8.5909815 9.730639 -1.4334645 9.832648 9.7863035 -9.401761 9.997637 7.8440075 11.863429 -0.7650187 -1.146552 -3.64286 -2.9317474 18.633364 7.1538453 -11.042626 -15.743597 0.92646766 2.2034302 -5.878563 1.0346347 7.279327 4.491187 -0.6513889 1.24123 7.013513 9.280439 4.1825666 17.813175 -3.0975842 -0.1937193 -3.612161 1.4492012 1.7286847 7.3758006 3.9058452 2.2062914 -11.478014 -2.1149325 5.9719033 7.414851 3.7511458 -6.5794845 0.49745345 1.0041338 0.684753 4.826859 -5.8088417 -2.7947128 3.800716 -9.881921 -2.9139645 0.18913373 -7.9222307 -0.07643353 13.808921 -3.334119 -4.4848475 5.940515 -6.188416 6.616804 -20.265707 -0.07467355 -6.5409136 0.47335735 -7.37475 7.638095 0.30717546 4.823789 -6.9719753 -5.9165373 2.2068012 0.27941957 15.7856245 0.053785313 -5.680891 2.1267571 1.5232346 -2.2432597 4.2296014 -5.407848 6.7720656 2.420408 1.3974942 -2.272182 -3.858021 8.719763 6.87997 -0.6785409 -0.035888955 0.7325483 2.6657894 -2.4591222 5.582438 -12.695973 -6.4020042 -3.8135352 2.7904592 -6.2087216 1.7934222 -5.806409 10.053105 -1.7442061 0.21278918 -5.8586535 9.266262 -4.7665205 -5.9251676 -1.6620502 3.792516 -0.2289674 5.99926 14.400339 -4.004862 -10.153344 7.2234406 -2.7638285 -2.1121497 -3.8161554 -6.8270245 -3.6704297 11.8990755 2.0132897 2.1521041 -3.1466198 7.4976516 4.1155057 10.865214 2.4479976 7.8676624 -2.9054253 6.133107 -10.2274685 2.1862783 -0.0037307069 5.7452245 7.592546	2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-octadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a lysophosphatidylethanolamine zwitterion 18:0. It is a tautomer of a 2-octadecanoyl-sn-glycero-3-phosphoethanolamine.
2793719	-0.5894177 2.6858027 -1.5594989 -0.7509193 -1.1558119 -3.0704079 -2.554714 2.4837236 -1.5388901 1.4879678 3.1372204 -3.0931094 0.7119414 2.804566 1.3635917 -2.1573224 2.4553695 0.18281814 -4.804893 2.356464 -1.9766144 -2.6028862 -1.125627 -2.7601278 -1.1940649 -1.0226493 0.3247417 3.0770905 -2.0130467 -2.6277895 -0.54938716 -0.91073775 1.6413624 2.3801577 2.0460541 4.137016 1.5724142 1.2388899 0.7068213 1.5565703 -1.089786 0.860981 0.17602324 -1.6382086 -0.555063 0.6515875 3.298865 -1.7669132 -0.94281286 1.1313839 3.6684868 0.13001028 1.1840504 2.1137328 0.12284021 0.21041399 -2.4844623 -2.2332284 -0.9075341 -0.037757024 -0.16154853 -1.3002113 -0.4460521 1.1891154 -1.7714292 2.4148026 1.3020923 1.4433038 0.7498445 -0.46593067 2.1204543 0.2911895 -0.9421403 0.08386608 -1.6207207 -1.1909472 -3.2918353 2.9096105 2.8196216 3.4279742 -0.7500353 -3.017971 0.77403784 0.64501655 0.41122752 -1.2814813 -1.4248883 0.113851875 2.4089322 -0.97139305 -1.069546 -1.0626764 0.590858 0.9869956 -0.40846127 -0.25715756 0.811095 -1.3707571 -2.1868086 -0.38092825 -0.11218319 -2.241833 -2.7034647 -1.7592849 0.5321804 0.5535799 -0.2545229 -1.3262774 1.4570702 -0.58110476 -1.6901033 -0.43031883 -2.2631648 -1.0019132 1.647309 -1.3024136 0.24134296 1.043323 1.1953666 3.2116725 1.4690559 0.0221399 -1.1562265 -1.8812028 2.4539506 -3.0842018 3.1456861 2.2252684 -1.2960852 0.2773644 1.6085135 1.1670629 -3.3175356 1.7172794 2.8258152 1.3851526 -0.38376498 -2.3694558 2.9018269 3.1706967 0.21825372 -0.9345233 -0.48951524 2.3938491 4.3479304 -3.4209793 -0.8986053 2.2428718 -2.2848768 -0.9824912 2.6505747 -1.739612 -4.0553813 0.12085681 0.29827595 -0.10092844 2.204824 0.39850128 1.2578026 -2.1180458 -2.3280034 1.1131973 -0.23640895 -1.1709552 3.6399372 -1.447713 4.14615 2.3528914 -2.2566454 -1.5143497 0.31392494 1.5071775 2.6611547 -0.7848948 -0.005606666 0.027570233 3.1356616 0.90218157 -1.188383 -0.08017107 2.409702 -1.7062169 -3.7637033 -0.5179127 0.5168651 -0.08532679 -2.9763975 0.41695827 0.19148259 -0.28968364 2.9559178 -0.14873153 1.1031746 0.3321293 -2.014039 -0.25505897 2.0615416 -0.69568515 -0.14787412 -0.374769 -1.8426086 -2.4250536 -0.073929936 2.7988605 -0.2325158 0.4097572 1.7042189 -0.87782204 3.2678137 1.7695591 -0.8457014 2.180325 1.1957176 -0.7667545 2.1591578 -0.97334874 -0.5437728 0.33516574 0.6773268 -1.6833805 -0.24344936 -0.6648045 -3.6836057 -0.27050212 -2.220634 0.71153855 2.2530065 -0.25978446 0.010766789 -1.3241287 1.0302514 3.7066553 0.49216467 -0.7181949 -0.59150267 -0.8054113 -1.0540812 -0.35376096 -1.0568902 -0.9351441 0.14606993 -2.3508782 -2.1889381 0.10979645 0.47401655 -1.5613059 1.3424584 1.061147 -2.4836104 1.2489929 1.8816992 2.0731583 1.8679992 -0.3492784 -1.4242259 -0.6186149 2.6074378 -2.4428341 0.519449 -2.8756585 -0.10943961 -2.4981296 -1.6153363 0.2651131 -3.48706 -0.117295526 0.68356574 0.8459156 1.0415506 1.4644365 0.72682184 -0.54100686 1.2933317 3.5777524 3.2141018 -0.78832823 1.6934055 2.2492917 -0.039826237 0.037409678 -4.739512 -0.7732935 -1.5392649 2.8272898 1.8982345 -1.5425724 0.9783407 -0.18521185 2.1605694 1.0720679 1.5189251 -0.14313185 2.738253 -0.53715694 0.78068715 -1.3023216 0.2933942 -0.3494766 1.233624 1.7789569	5-formyl-2-furoic acid is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a formyl group. It is a furoic acid, an arenecarbaldehyde and an aldehydic acid. It is a conjugate acid of a 5-formyl-2-furoate.
91731	-0.5468574 11.55382 -3.3887606 -2.492332 4.8846073 -7.205338 -16.479979 0.9767111 -1.9760525 4.510778 15.422279 -6.7676177 -2.9766557 10.728263 -0.9112118 2.8454926 7.0568905 -3.4887862 -16.449314 9.033835 -17.81825 -5.719044 4.17708 -8.073483 -8.572178 -0.4587221 1.1466751 6.983854 2.8764284 -2.8454707 -6.587631 0.7818319 9.229398 10.090872 -2.2149649 8.867494 11.917352 4.4186354 -0.18281206 -0.07956524 -7.6563735 -6.2857018 -1.274693 -5.3167453 -5.5117373 -1.7179813 12.192127 -9.851668 -1.458242 -0.36016762 9.099422 5.3186474 10.869841 3.0630968 1.4474504 5.1880307 1.0373168 -6.2043295 -10.480191 -3.6210136 7.7693872 2.4592748 2.9750957 -1.1313419 1.5907263 3.3645692 7.2806735 5.825233 2.4469993 3.7119262 -1.1359345 3.4425113 1.0526698 0.8416553 -6.2483225 -5.5174236 2.0784621 4.5175037 20.233322 0.20340651 8.093673 -7.886553 -2.6526303 -1.3795621 5.422448 -6.8120203 0.20283505 3.7065067 12.641847 3.1423333 -8.885562 -11.506343 2.2622612 2.0857258 -1.5326071 5.0976977 7.5177345 -2.0782683 -7.3391943 6.0231643 4.327036 -0.917508 -0.955911 -2.4700344 -5.7287064 3.713928 0.8312208 1.9495907 5.610996 4.9769206 -13.001152 -2.752204 0.44471526 -3.4794624 -2.0714571 -6.6716614 -10.487059 1.65556 0.59268856 5.3165345 11.620646 -10.690442 -11.467263 -10.235078 6.1819043 -5.9834933 13.553 8.776586 -1.218217 6.224375 2.8502562 -10.119594 -16.110346 10.884006 8.598026 9.341251 1.3279136 -12.13273 5.8045015 4.6877666 3.0991616 0.68683213 4.176583 11.343093 12.926578 -15.765599 -6.25753 13.455838 -9.550151 1.2833251 4.98362 -8.7737255 -6.9758654 3.0102262 -0.76978594 -3.224292 9.718953 5.08086 -2.9338303 -2.53799 0.42894638 -0.85738057 -9.533017 -0.046608046 -1.1594921 -7.5057626 15.796265 2.2038498 -8.221247 -8.322938 -1.9631946 -0.09044881 15.363153 -7.8380175 14.910216 -10.0500145 14.342012 9.739399e-05 -4.5496416 6.0611606 11.3325 2.7296288 -3.7935734 -6.043945 9.850441 2.4615357 -13.717622 6.499641 3.7675374 2.1296396 18.62832 6.323521 -2.0440264 -10.766331 -9.129679 -3.4643207 2.2856102 -6.878456 -5.600911 2.6848564 2.2605453 -6.4556518 5.7833023 3.1952615 -2.895115 3.4646134 -4.599529 -5.6844172 8.868123 6.208573 -8.75209 12.307994 2.4145572 10.243868 9.689 1.8535897 -4.7643886 4.784274 -11.283139 -1.2247925 8.851944 -11.488444 -10.202562 -9.532589 -4.77414 -4.8888254 12.763713 -10.697711 7.9734735 -7.7106028 4.9375935 20.33977 5.9937234 -2.4983797 0.9621349 6.193065 -4.7921934 7.2084956 4.8427796 2.631777 4.204814 -7.2218046 -5.0559053 10.437789 1.4693161 0.061764702 14.333041 6.0138497 -11.690172 2.8266387 1.3541489 15.169784 17.137144 -5.2229524 -17.095627 -3.128135 8.16802 -11.078857 4.623975 -10.264635 -0.15984012 0.91293186 -2.4978874 5.147025 -10.172246 -5.641761 0.92912465 2.531242 4.707686 5.144867 8.129722 -0.51795614 10.872122 12.037225 23.873226 -10.193009 7.775117 4.237343 -0.39157355 -2.766467 -15.963202 -4.4246693 -13.111199 7.321321 7.884508 -1.8560046 -1.5357507 -9.25864 -0.51142067 0.29755527 10.771862 8.145532 7.537099 -8.628716 10.736712 -7.0104156 0.4864369 12.5214405 3.36517 3.3462017	Fluazinam is a member of the class of aminopyridines that is 2-amino-5-(trifluoromethyl)pyridine in which one of the amino hydrogens is replaced by a 3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl group. A fungicide used to control grey mould, downy mildew and other fungal pathogens. It has a role as an apoptosis inducer, an allergen, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a C-nitro compound, a chloropyridine, an aminopyridine, a secondary amino compound, a member of monochlorobenzenes and a member of (trifluoromethyl)benzenes.
119058150	0.15121323 6.911781 -2.6993062 -1.3511275 -2.2235346 -7.1156635 -7.1437626 1.6173296 -0.5017994 3.8504927 2.1929893 -3.9655902 0.7216277 4.631097 2.9415998 -1.8604739 0.888662 1.337437 -5.580601 4.1315694 -4.852027 -5.51112 -2.6064434 -5.326506 -0.8078338 1.0875485 -0.3358011 3.4579964 -1.2290256 -6.033664 -2.7167742 -4.389799 2.6783385 5.1991215 1.9404926 4.482567 0.89063156 3.034594 -0.27416345 3.6193814 -3.0062485 2.0661674 3.4669805 -2.9984663 -0.6261054 -1.6235565 3.5579004 -2.186251 -4.0183434 1.7471778 8.750773 -2.7330382 4.9361153 4.1921854 1.9031246 -0.47424155 -0.3082906 -4.3997517 -3.9712431 0.9858219 2.5885289 -1.9624088 -3.6388547 1.4516984 -2.2395792 0.58452606 0.95523363 5.3878593 -2.2412298 -0.083113015 1.4473588 3.6417181 -5.496433 -3.9380157 -2.3351045 -2.834635 -4.818999 2.9410424 5.309281 7.2927794 2.3814225 -5.957211 2.4155383 2.829999 0.051840756 -2.002864 0.3733672 0.9266046 2.7476115 -1.4674823 -2.227757 -1.43534 0.3339144 1.7019885 -2.1863828 3.3579035 1.353788 -1.1965998 -6.5537353 -2.703606 -0.9006469 -5.70237 -5.9557214 -2.637547 5.5009646 -1.9854417 1.5283084 -5.4379807 -0.6161239 2.3874705 -0.95040864 -3.6232333 -5.161618 -1.0525283 7.5821095 -0.5792384 4.923903 -1.7091234 3.086894 3.4216425 4.828266 -4.7005706 -6.721606 -3.1446722 6.054398 -5.279065 7.5485034 2.6049244 0.4669479 2.636294 5.5605 0.5106471 -6.783636 2.1363428 7.306229 4.4708195 1.2987685 -3.230185 4.3293214 5.9033747 0.19802684 -2.776073 -1.408729 3.2606273 7.4554644 -3.2238536 -0.80900884 2.7889023 -2.0462515 1.5313909 4.963011 -2.6820579 -11.476122 -1.4444185 -1.0021124 -1.5388831 6.882114 0.091493845 0.30777073 -4.8364835 -2.3009923 0.82864696 -3.9688978 -0.8201921 4.6683707 -5.799679 7.7029715 3.152724 -6.2233396 -2.2088041 -1.4580331 -1.6122038 6.1057606 -0.8720859 4.546731 -2.1121497 2.4299629 3.2624125 1.3413494 2.6430683 5.3005853 -0.5369529 -4.451977 -4.3792124 2.489428 -5.8648233 -9.012007 5.5423126 0.88252896 0.88279563 8.19724 1.4719157 -0.7351403 -0.16945717 -6.556762 -0.26543015 4.7550664 -0.41858774 -0.4184245 -2.034508 -2.8985872 -8.37524 1.1576759 6.3182936 -0.46889856 1.4251901 4.260889 -3.7805784 5.726164 4.2762003 -0.54280627 6.9242487 2.922957 0.9356967 6.5216045 0.09579446 -3.9188504 0.5640204 0.13355063 -3.3696964 4.0015187 -8.536719 -4.736837 -0.9744487 -8.206509 -3.3061275 5.467435 -2.756307 0.80676883 -4.7455297 1.8649399 8.661654 1.0957825 -4.165206 1.2838066 0.33580354 2.4132798 -1.7958174 2.1516895 -1.0860938 1.8676858 -3.5725946 -4.3525724 1.214763 -1.4857873 -6.5087852 3.2460954 2.758225 -2.3920183 -1.1251584 5.9702816 4.7082605 0.011310816 0.79963386 -1.4453621 2.3426073 4.618202 -4.1083255 1.8102969 -5.7457094 -0.5861204 -3.1783507 -5.9674397 0.93644404 -6.8476057 -1.1376133 -0.67894655 0.59683734 1.257615 2.8560853 1.7867966 2.122794 2.6789122 8.440606 5.453597 -5.0611734 6.2771397 3.8233805 -1.5979712 -2.2739165 -4.388813 -4.7253375 -1.832983 4.093793 4.733817 -4.106161 1.031816 0.71167856 1.7523915 -2.3276591 2.908258 0.88260293 6.1280565 -2.124018 1.0567858 -4.3324666 3.659278 -0.8119517 0.83836234 5.010302	(5aS)-5,5a-dihydrophenazine-1,6-dicarboxylate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid.
72551470	10.506693 25.899433 7.389602 -11.729835 5.2117248 -27.507063 -8.995777 15.551798 -3.2561617 19.031937 26.826931 -18.154873 1.036478 9.094221 7.556236 -12.723694 8.53218 3.9584062 -38.860817 14.041554 -21.70656 -18.737091 -16.783533 -21.96287 -21.067192 11.196716 5.896855 25.27817 -11.272074 -19.062164 -0.59518886 -7.2239304 -2.3613367 17.934221 29.583853 13.862304 3.8892937 25.021572 -1.0589397 9.170089 -11.794727 -7.9381704 -5.8914084 -8.691048 -23.08738 3.7594643 8.118794 1.0949427 -6.3801026 11.236469 28.749071 4.021936 19.214539 13.913715 20.285624 -10.045316 2.031832 -0.3401568 -9.076469 -15.38926 6.6169047 -19.480951 8.746526 21.828844 0.14599678 0.040683575 10.073423 1.0318246 8.34411 -6.5830183 4.069621 5.529655 -21.719774 8.430738 -2.892973 5.9588423 -20.0769 13.849855 9.867073 7.787029 -11.6782465 -9.344052 1.1980308 15.708042 4.821098 -3.9029644 11.862452 7.7457237 24.025179 -14.623271 -2.3557203 1.2443137 12.3567095 -0.08013649 -9.920022 0.38551548 13.165339 -0.59314984 6.4679785 6.6496453 13.197093 9.449391 -14.611972 -2.7374434 -8.551383 1.056334 -0.6280813 -0.3111043 11.128834 26.912872 -22.335365 -4.5881195 -20.850521 -6.350634 14.706314 2.2505593 -9.865863 6.6548934 19.168736 18.967253 30.024202 -2.7881017 -21.20432 0.30042705 19.183266 -37.14701 35.340298 27.094095 -7.3243127 28.416704 20.53059 -6.4339623 -20.462591 19.766678 30.041151 -2.679164 10.491741 -0.6161353 34.21306 17.548542 -3.1038957 -6.9498987 6.525303 19.783546 32.904686 -33.085243 -6.0841722 33.022873 -27.373337 1.3829241 13.4477 -0.5048127 -30.317678 3.3529565 -7.165539 5.871866 17.047132 26.569881 32.25003 -12.690387 -20.566517 7.641824 -20.433529 -14.596007 17.08316 -10.605803 27.510054 18.85756 -20.168873 3.3840597 6.303596 17.987411 10.601592 -4.219226 1.55054 -4.6496687 31.837189 11.842972 -4.1433024 -10.223282 1.6299946 2.1802552 -10.297334 -3.717391 17.039965 1.7914085 -6.4317055 -4.0672073 8.086379 5.483644 15.220494 21.219927 2.444858 -3.9090977 -4.9167275 9.447589 7.658219 -0.67327845 1.5822922 0.672354 -8.260293 -9.093105 12.566421 16.311087 6.716337 -0.4156679 3.223247 -7.7737827 16.01323 10.827985 -0.16880137 5.177672 6.151014 -3.476746 1.196121 7.611537 -2.3232663 1.1360785 17.039085 -4.495326 -5.5811577 -0.05624849 -12.639732 9.522126 -29.487646 -6.42714 -10.96134 -1.8464426 -3.0510147 2.6762557 3.0108418 14.518706 -5.5349207 -11.430638 5.448376 1.5419705 26.239075 -7.39495 -8.602375 -10.091386 5.4760575 -1.2177058 0.69604343 -9.656884 13.4475565 3.7341652 0.26073432 -5.5986085 -6.8625994 9.470505 21.110218 9.855341 5.1651964 2.0717049 0.727974 3.2494779 13.113429 -20.355484 -12.150026 -8.112581 3.3613544 -11.550258 -5.753352 -7.038344 9.017695 -1.9066424 11.235688 0.61919206 17.222448 -8.126446 -3.7892144 4.3879843 12.492873 0.83484685 20.773771 15.216498 -0.85578823 -11.561413 7.6167684 -0.6550029 -3.197188 -1.324119 -11.602767 3.3339055 19.654036 -1.4268475 0.5618755 -11.706917 12.660975 0.8284282 19.117258 2.2337604 18.503578 -8.249848 7.3776555 -18.150017 -1.7594253 10.285881 5.787159 8.770755	(3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA.
24779063	7.636179 12.097201 5.416627 -14.573931 6.526711 -11.658058 -6.786184 11.9803095 -11.010546 9.636738 17.005291 -15.958027 5.618087 -1.320039 -1.6184616 -10.691026 -1.0264297 13.791686 -24.60199 0.12123425 -9.7162485 -8.914176 -0.23514259 -25.016335 -10.116988 16.197544 -0.23875949 23.226442 -13.568427 -15.0516205 0.87981796 -11.817669 -4.4023933 11.908209 19.714174 14.200603 -8.855666 32.176266 -3.7146847 13.956718 -5.138914 -18.270763 -4.3944736 -8.03131 -24.010695 2.7197978 -1.1425794 5.121115 -2.3019109 9.69416 19.007784 6.2442274 15.878848 9.738772 12.943962 -17.938234 1.6271471 -3.1109653 -1.7878411 -9.706319 -2.1488907 -23.40595 2.8709264 27.5411 11.506762 3.4794662 0.8090933 -4.7100406 12.160806 -8.301133 0.42240953 -1.4636648 -12.589395 13.398678 -3.432076 4.370166 -8.648443 14.503573 5.409395 6.41338 -13.564674 -2.2029552 0.6736914 15.092023 3.0023685 -0.4542436 9.266138 8.1619835 28.131882 -14.042083 3.0937493 12.623866 16.583586 -4.5928235 -3.0564933 -1.0864772 8.14091 -0.8983459 13.83221 15.36528 12.748391 10.181654 -10.035195 -1.560546 -23.216751 10.109954 3.92726 -2.9977567 10.790672 23.105387 -12.949477 8.79777 -22.522457 -4.3199744 5.3541546 5.7891645 -6.8688087 8.564836 13.835854 19.599918 28.993462 5.1725225 -12.807981 0.09987585 11.184963 -42.117516 21.240955 29.054203 1.4413077 19.925377 25.208206 -16.921204 -10.428313 9.881883 17.442717 -3.7484097 10.997677 6.161697 31.188208 3.2627683 -14.472912 3.254055 0.8599062 9.959732 26.577421 -34.79901 -7.7119637 26.781153 -21.13513 1.7830939 7.218057 0.13295543 -21.025696 5.131479 -11.201236 10.120216 10.706536 25.1413 35.93186 -3.8226652 -23.480713 9.5616665 -14.017233 -16.713594 19.64106 0.016216725 11.904535 23.466438 -12.301813 17.569038 13.692011 22.424503 -1.9964097 4.451312 -5.0794954 -1.5676799 34.765823 10.32588 -23.651815 -26.157019 2.8748586 5.0955944 -11.331949 -2.3156471 16.218172 10.006609 -7.513455 2.7415767 10.028555 17.879377 7.5530353 32.054295 -4.0890584 -3.5064769 -0.050141662 2.8316648 4.621825 14.897954 9.716032 4.9893794 -16.211819 -2.065406 7.890733 6.591368 7.563589 -12.807121 1.8992014 -1.2704458 3.4671347 3.4902275 -11.655535 -1.6174619 9.969926 -20.354969 -1.2432909 -1.9772391 -11.04694 -2.3647234 23.599194 -7.282406 -8.156958 15.448259 -13.329744 9.520833 -39.64786 2.8722131 -13.362388 -0.3756776 -10.977877 14.137946 5.8853164 7.589219 -10.688109 -13.313428 4.9890914 1.7019217 27.384584 -2.451047 -12.863962 -1.5226873 -2.6653504 -4.143768 7.985119 -8.037672 7.450183 7.585781 3.2077165 -3.2786005 -6.96858 19.027182 12.185494 0.83251655 -0.3220429 2.67092 4.480888 -5.90754 14.372354 -16.794851 -14.93196 -10.82317 7.0140567 -12.921071 -2.3037598 -11.725076 16.972622 -0.024787009 2.803362 -13.313158 16.907959 -8.044265 -12.53357 -6.436801 6.46761 4.591739 4.6898303 27.869854 -7.6081567 -11.329172 16.249989 -10.121317 -9.040768 -1.8266072 -10.291586 -3.8726788 18.88046 10.1774025 6.2523007 -6.971669 13.395361 11.625393 19.369547 7.3249598 13.611057 -3.4253597 12.401766 -14.4056835 6.842849 4.189092 8.453478 12.132415	1,2-di-[(11Z)-eicosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:2 in which the acyl group specified at positions 1 and 2 is (11Z)-eicosenoyl respectively. It derives from an (11Z)-icos-11-enoic acid.
80220	-2.6133404 3.2320917 -2.5228012 0.28142062 0.11609464 -2.906029 -1.5345267 3.4298475 2.6217709 -1.610599 0.63059676 -4.413742 0.9988858 8.169808 0.7048915 -1.3773702 1.7246461 2.0584497 -6.9680104 3.2499413 -3.7871766 -0.6395341 -1.8860527 -1.6567458 -2.1896515 -2.0842013 -0.55319095 2.6141415 -1.2676804 -2.8400087 -0.15105669 -0.575852 2.954627 2.9379132 3.160925 2.415397 2.070438 0.23144439 -0.012547672 -0.6719737 1.7210381 0.5634353 -1.8892825 -2.46111 -2.9255512 0.42193082 2.9731612 -0.04988669 2.1945639 -0.58872354 3.065436 -1.2479855 0.6440125 2.765289 -1.3420783 -3.2781653 -0.18955591 -4.349718 -4.2823706 -1.9395401 -1.6882192 1.3200761 0.97491646 1.1840017 -2.8581166 0.9201566 -1.3407372 3.6706798 -0.26695135 0.9218098 0.27170092 0.21276279 -2.3775058 -2.1165981 -1.5339551 -0.8028938 -2.9276977 2.643803 4.017911 5.055863 0.62456584 -2.4964387 1.7300225 3.75148 -2.6716187 0.385681 3.0266383 0.31719914 2.1707892 -3.7562847 -2.6621969 -1.1617383 0.77852476 -0.17094845 -1.5591904 2.7781267 -0.15376252 -0.36274573 -1.8093089 -0.30827665 -2.1853104 -1.1462364 -4.2471094 -0.1177191 3.3459961 -1.321526 3.894939 -1.1133904 -2.1774414 2.8215318 -1.1085947 -2.642838 -1.5098846 -2.3813705 4.5715356 -2.3154964 2.9387777 0.51154476 3.6601028 3.6407714 2.3431997 -1.3372283 -5.9274044 -0.8347458 3.639923 -1.8048093 6.484753 1.7901411 1.5500652 3.4865253 4.175741 0.064604044 -5.7427144 2.370967 7.8341284 1.0908971 2.1318417 -2.1053674 3.8552046 7.3500395 0.52870023 -2.1688766 1.16067 4.462264 5.6012406 -0.04343286 -1.3049399 3.3986242 -3.9514468 -0.70664316 3.627384 1.1205578 -10.364198 -0.68672955 -1.0403557 -2.75276 4.43739 0.46314391 1.5612173 -4.3356795 -0.43259287 1.854681 -6.4652705 -1.6096385 2.1123126 -6.5444913 5.3205166 1.8091484 -1.7109146 -2.1101992 -1.4713696 -0.48643634 4.785113 -2.3786833 2.2664564 -1.8014485 0.7818169 0.76019454 0.8740611 2.0570867 3.0169194 -1.835396 -0.15418494 -1.292941 4.4893203 -4.6589317 -2.7508566 3.482758 0.15289833 -1.6469336 7.689218 1.1524906 -0.16875958 -1.6457362 -2.3208585 0.7510092 0.0013229102 -3.1780465 -2.0004945 -0.96893084 3.3387866 -4.7822747 2.0425436 0.65435785 0.11656192 4.2943773 2.3294604 -2.8507347 4.600724 2.2191 1.4210653 4.4388385 2.3772178 4.8263783 3.6456578 2.0124528 0.75997543 3.2404487 -3.3109374 -0.9890539 0.38333097 -7.7478437 -2.740769 -2.1395683 -3.7279265 -1.6120927 1.9454641 -4.5492725 1.0220958 -4.3922358 -1.5688326 2.7467856 0.11467509 -0.39311928 -0.6717304 -1.0546926 0.7913704 -0.23171923 2.14677 0.64921 1.4541059 -6.0883126 -4.2477612 -0.70205384 1.7018101 -1.1309041 2.7319014 0.8002788 -1.1192183 0.65773356 4.2741876 1.868873 1.8142341 0.85268533 -3.536973 1.1925163 2.176743 -4.8629766 1.2224435 -2.112144 -0.5904116 -2.4571939 -4.8761206 2.3767922 -4.363338 0.8882026 -0.30971372 1.4456807 0.7219019 0.8790497 2.798923 -0.6612549 -0.03234618 4.4666705 4.5759053 -1.834154 3.1396163 1.0498282 -1.4179702 -3.265023 -2.8851283 -1.8769457 -3.3085332 2.779664 1.9850751 -2.739736 -0.75919265 0.33018956 1.5784882 -1.6593735 0.90131193 -0.7599823 4.6580215 -3.1035142 -0.42344785 -1.6383432 -0.60730684 1.0647241 1.1001587 0.053649195	1-methyl-7H-xanthine is a 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has a role as a mouse metabolite. It derives from a 7H-xanthine.
11717001	-1.0625267 6.640831 -4.15118 -3.2662437 1.3454161 -5.0457497 -9.913123 3.6697266 -4.086304 4.8480854 4.797554 -8.995118 1.1194763 10.678463 4.0310135 -1.3389355 4.2272334 2.3927782 -8.815648 5.8952527 -6.513278 -0.26926374 -2.921249 -7.2994194 -0.56946945 1.0680201 -2.9049125 8.927543 -4.72995 -5.566284 -0.46579954 1.8909218 4.3365355 4.082798 1.0892873 3.8817642 2.1385527 2.7804756 0.1349025 -0.4593889 -2.866512 0.5576339 3.1983242 -2.2870204 -1.68002 -2.900193 9.849694 -6.3014827 -0.47624585 1.9507058 4.9603252 -0.6478105 5.008708 3.432064 -2.4987345 0.73469853 -4.898736 -4.015245 -4.7052026 -1.130237 -1.2404543 -3.665123 -1.0238631 2.1932855 -0.67397463 0.97271603 -1.610966 -0.13818316 -2.791495 4.914128 1.9362546 1.7624793 -1.3304485 -1.0487307 -1.5752512 -0.91610676 -5.0869765 8.867704 10.10377 8.084256 2.0946765 -3.7872422 2.6140065 2.7409754 -1.8662187 -1.4383988 3.9060795 -2.4294586 12.826361 -6.0500784 -3.1530485 -7.232241 -2.2782626 -2.0778804 0.4607815 1.9523005 -2.3150966 -0.6387769 -4.300496 1.9325575 -2.9451277 -5.402368 -7.498853 -3.7222652 5.9464993 1.7285422 -0.06733745 -2.587324 -0.5994145 5.1058598 -4.4904456 -2.0944064 -3.3953295 -4.1491895 8.803698 -6.030087 2.0709994 2.137241 4.1611834 8.084273 3.1833074 -1.0602536 -6.9688993 -0.26786298 9.6578865 -5.822671 8.438983 7.7096963 -0.083583586 3.824425 5.806197 1.2503649 -9.8959055 1.8324299 10.37399 3.7742586 -0.77410376 -5.069281 4.655089 7.3249483 -3.9205952 1.2109573 1.1134129 5.6310396 8.2568655 -7.806534 -4.653513 3.2013774 -9.237381 2.8861995 9.965266 -5.9356847 -12.152002 1.8220147 -3.0333946 -1.8323598 4.555657 2.3411098 2.418516 -7.4113946 -1.1279867 -0.64143527 -8.598849 -2.294147 5.267067 -5.6193614 10.637059 2.2059822 -0.278809 -2.090291 -1.2892697 -2.6144142 8.2597 -2.2179995 2.3551726 -4.186555 2.4964564 0.672482 -4.39201 1.5763538 6.7436 -1.2721614 -4.772781 -3.4226344 6.493383 -0.23265564 -5.728226 4.5424376 -2.938375 0.5427319 11.023394 -1.7401017 0.26083237 -1.0987581 -6.9741807 -1.4608454 1.6746733 -2.2366052 0.11166525 -1.1111138 5.046363 -10.805021 2.622086 2.1154516 1.2479889 5.2250195 -0.48292038 -2.6965592 7.4418726 3.077626 -1.308208 9.916873 4.937086 4.568216 5.809536 3.0153384 -1.4285524 3.7557774 -2.6222422 -3.3832827 3.691426 -13.252711 -7.1580663 -3.1321585 -8.399688 0.7716307 8.096954 -6.1633177 3.8402941 -5.664257 0.3347454 7.0380225 4.900793 -2.9989474 -2.5575082 1.9418763 -1.5067091 2.1668584 1.9719255 -0.34478083 -0.2431819 -12.22541 -8.491461 1.3676356 0.13073237 -3.5777326 8.568565 0.98549634 -5.135763 1.9668826 3.3986275 6.01855 8.137375 -0.68776804 -4.1961584 0.27459824 6.1091876 -7.54547 -0.46257746 -7.761377 -1.7656373 -2.5107155 -7.6294312 5.134377 -9.61313 -2.3724213 -2.3882658 0.5448182 2.3354733 5.693347 1.0519239 -1.2170709 1.1085005 12.023663 14.07789 -5.382177 3.6262665 2.6679344 -2.8899782 -2.2417223 -8.795789 -9.073697 -4.932291 6.418613 5.43648 -6.8311534 2.3579464 -2.0436046 5.432719 1.3219252 1.024988 1.2119949 8.0435915 -3.7824721 3.0704753 -6.1835647 2.6480823 2.633522 1.7486959 4.3961883	GDC-0879 is a member of the class of pyrazoles that is 1-(2-hydroxyethyl)pyrazole carrying additional 4-pyridyl and 1-(hydroxyimino)indan-5-yl substituents at positions 3 and 4 respectively. It has a role as a B-Raf inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of pyridines, a member of indanes, a ketoxime and a primary alcohol.
11954205	6.194561 6.4066715 -2.368596 -4.4995365 -3.1945033 -12.302647 -4.531896 3.0372102 1.8406787 10.558324 7.8141646 -9.518215 -2.0932202 8.452572 3.0388982 -2.0178697 9.5336075 -3.7809975 -14.603931 9.953453 -11.670493 -12.08824 -9.801658 -6.1284647 -10.8628235 4.0764804 4.4771776 17.508234 -4.539381 -9.037465 -0.42354867 1.9362861 -1.8502017 11.563865 12.73302 2.598375 -2.9491072 9.345222 -6.10388 2.8652806 -8.57369 1.6097225 11.450484 1.5037373 -7.3456244 -2.6526327 4.335764 -1.0721673 -3.5167685 10.3608055 6.723075 -2.427816 9.033326 1.117456 4.724918 6.2013 -0.6589141 8.049652 -2.2895882 -2.937871 8.003244 -9.208894 -0.68821096 13.236971 -7.6772265 -1.6163445 4.2944164 5.291975 4.691503 -4.7464886 -3.9241016 4.0496225 -7.9854894 1.3363957 2.3177254 -7.929342 -7.6456847 10.991981 5.475878 7.0184436 -5.009424 -5.573496 -2.4125602 10.54296 3.5620275 -9.760444 3.197389 -1.9873505 15.168966 -5.453163 4.518587 -0.8243289 -4.583213 5.4755697 -2.181689 4.81245 2.8670566 -1.8108706 -4.694665 -1.9255311 0.5574305 -6.4424276 -12.47404 0.5298394 6.444159 4.7555337 -11.303573 -9.046833 -5.7612205 10.936367 -14.589621 3.0846515 5.145082 -1.144969 7.871588 -7.4296293 0.08767596 3.1025865 5.339907 12.583685 7.1502247 3.4355812 -8.059824 -5.190517 8.842749 -13.894317 14.967985 6.0145507 -7.0595636 9.608565 7.1676474 1.3434426 -10.852443 6.246423 10.205315 0.54030687 8.31145 2.6234124 13.875468 8.378436 -8.500132 0.9693261 2.3350878 6.24665 7.2350464 -7.3537083 -9.413862 9.920677 -7.17503 1.1031129 0.055848762 -3.6607301 -5.8407526 1.004655 4.547724 -1.1946969 11.279461 6.8568883 11.481191 -3.6762292 -13.631997 1.3721464 -10.31201 -3.723271 -11.1585045 -5.1932616 14.707724 3.8924332 -10.219913 -3.243814 0.79576266 5.8451505 3.7440383 2.9649446 -3.6029825 -2.6442413 6.5961256 15.119191 -5.496338 -1.4294108 -1.7317747 8.392775 -8.965865 2.8170621 7.859373 3.3411548 -0.4632361 -2.543491 4.98508 5.8585258 10.882282 10.619066 6.37016 -6.089115 1.4902788 2.9639244 9.525202 3.0903163 3.2432473 3.384617 0.8741913 -0.8011878 9.893031 10.954417 5.139282 5.3467374 3.9142582 1.5177245 3.560374 9.6639595 0.22069818 -2.412007 -7.7326694 -7.160229 3.1091764 3.9530249 -1.003211 -6.475482 -0.48038614 -1.3177998 2.4875739 -4.3661947 -7.217554 4.020299 -2.1279786 -9.411542 -6.7921815 5.7316885 -1.5025017 8.699865 0.57414067 0.7020416 1.5113326 0.09565148 2.4561205 4.2789917 8.896576 1.2146611 -4.105102 -8.746521 -5.2635164 -2.0724888 -4.1229253 3.093969 -4.450644 -1.1173525 0.51326495 1.992873 -5.317209 -5.939122 7.1450315 2.7165163 -2.8262289 3.7251904 -1.9661942 7.9275208 8.188516 -7.710187 -0.5750406 2.1985023 -5.1642437 -1.7646307 -3.5347211 0.72870946 -4.5634155 -5.17941 2.9335299 -1.3552419 7.665131 -1.1283592 -3.4451723 -2.6093593 -1.383112 8.732304 13.418315 -0.12698676 -2.2156653 -5.1779065 -0.88242364 -7.9246197 -10.637182 -3.6976464 2.2700582 1.6107062 5.5577936 -11.3336735 -10.208065 -3.0833654 14.0981455 3.2871897 8.312629 -5.69019 17.347954 -0.9488442 -4.760072 -15.870352 1.2852424 -2.8338563 7.000048 6.925756	Glycochenodeoxycholic acid 7-sulfate is a sulfooxy steroid. It derives from a cholic acid. It is a conjugate acid of a glycochenodeoxycholate 7-sulfate(2-) and a glycochenodeoxycholic acid sulfate anion.
5732	-1.0618687 5.518246 -4.9535594 -4.5092983 0.45231998 -3.7799037 -5.4406238 6.104691 -3.7662475 4.246871 5.618516 -8.794138 2.981168 10.291481 4.0602612 -3.9281209 2.85226 -0.0976603 -10.301187 4.996215 -4.477217 -2.7856874 -1.0418983 -6.930341 0.8961736 0.16339721 -0.40603036 7.057152 -2.8974085 -8.726787 0.86262965 0.96929914 1.2774818 6.584461 1.4858155 5.27281 1.7147524 4.8960075 -0.23611361 -0.029598413 -0.59119654 2.9537537 3.3642414 -5.053705 -3.0337858 -1.035417 8.154307 -4.971143 1.00926 3.8436592 6.0042496 -2.6155186 4.893704 4.0627103 -0.4849356 -1.1255177 -1.9267714 -6.7933583 -4.847292 -0.16245112 -2.177893 -0.99453926 0.51416 3.7268465 -4.624013 1.8997909 -1.925541 0.28604507 -2.1236274 2.747943 0.5729912 0.36509064 -3.9173062 -0.1716573 -3.071675 -0.23261717 -3.859692 4.3084803 9.129002 7.7070575 1.8578508 -3.1978588 3.082598 1.1596925 -0.8024427 0.12435766 3.5762417 0.46370244 5.920636 -4.1575756 -4.104048 -3.8377125 -0.15572263 0.19754176 1.1686965 2.6884482 0.8577753 0.32691106 -3.2448468 0.5556691 -3.8792543 -7.3106294 -5.0351944 -0.90571135 3.0157979 1.0684897 0.8912502 -5.090387 0.027089193 2.6402726 -4.6897388 -1.8255483 -6.3403287 -5.507642 5.6202564 -3.6141636 5.977736 3.5918906 -0.6938303 6.8991785 3.0604281 -0.98816365 -4.1895576 -1.2393092 7.0515437 -7.350009 7.96472 5.0512686 1.1352403 3.4430888 8.73542 0.7585823 -10.6847725 3.887224 6.49468 2.4939413 -0.5285784 -3.061524 4.4819703 6.037154 -3.8093445 -0.016622484 -3.3444264 2.2779324 8.998408 -6.9162245 -1.3100095 3.152771 -8.041867 2.1643374 7.8606987 -5.559173 -13.326057 2.804365 -2.533562 -3.4451277 2.6045563 1.3196715 2.4846864 -8.42094 -2.1111214 -1.6196781 -8.295047 -2.0296237 4.7936835 -4.344422 10.380554 6.7578 -2.273941 0.0763057 1.469403 -1.6742604 7.7796726 1.5361904 2.9714406 -4.71832 4.969356 2.6233058 -4.6990705 0.6047168 8.430034 -0.06170118 -2.8656828 -0.7487359 3.631084 -1.2481704 -7.555051 5.67189 -3.0482862 0.3305514 8.451639 -1.4707174 -1.5443311 -1.745499 -3.1451116 -3.379672 -0.82028127 -1.4814589 -0.23903686 0.67502534 2.279597 -8.778776 0.02589129 0.79755056 -0.5254539 2.8322458 1.7667606 -1.9280915 6.895914 4.2107143 -0.66043806 8.767855 4.8277445 4.483344 4.938937 3.4687684 -2.071486 5.881426 -1.4257027 -3.9603071 0.351003 -10.354302 -8.159321 -1.4515386 -8.214265 0.75131965 8.155472 -4.3332167 1.5034395 -3.899842 2.98694 10.119258 0.6623912 -4.6590905 -1.375973 1.9906358 -2.5165215 0.32990342 1.8852026 0.040029056 1.2059125 -4.1528616 -4.0800514 0.11258351 -3.2424016 -3.4247124 4.7618785 1.5972247 -5.654643 2.1313963 2.0226045 4.9214087 5.261903 -0.062221706 -4.2974935 0.11358626 4.2401953 -4.039662 0.7739718 -7.8051324 0.52627206 -1.9262419 -6.6273637 4.6571603 -7.0377383 1.7353228 -1.3314539 0.036724314 0.09259406 6.8577003 1.0341713 -1.1483173 1.6286637 8.068285 10.485004 -8.539611 3.296296 5.2707033 0.2613666 -2.3163676 -8.044124 -6.4417667 -3.712694 7.6324854 2.1567922 -3.4864292 5.496049 -0.5774393 4.8023424 0.069015235 2.1808841 -0.3080778 7.2791553 -4.691074 -0.1287858 -6.877618 2.8639252 4.9900646 1.5542325 2.8955317	Zolpidem is an imidazo[1,2-a]pyridine compound having a 4-tolyl group at the 2-position, an N,N-dimethylcarbamoylmethyl group at the 3-position and a methyl substituent at the 6-position. It has a role as a central nervous system depressant, a GABA agonist and a sedative.
72815	-7.8142543 0.9749968 -0.7947196 -0.059920974 -2.3633437 -8.147049 -9.233602 -4.749405 1.6537912 -0.3704937 15.038954 -13.841698 -1.6162864 24.903606 10.65659 0.47523716 7.2273693 -1.0288314 -18.7471 12.572077 -1.2183104 -4.3935933 2.9379983 -5.0168896 -3.9810617 -1.9038253 -5.0112996 13.88406 -2.0115483 -1.6689286 6.067855 -2.433684 7.032395 8.25671 3.0818324 7.018032 -1.637991 2.4517157 3.704271 -5.1528125 1.678847 7.0301995 -7.028548 -11.488979 8.721546 -11.537527 10.109454 -11.753138 7.9937024 7.743902 7.946367 -6.723799 5.311411 7.165573 1.6176562 4.170797 -5.587023 -4.371723 -8.043515 -5.5874434 -6.0490603 -4.2032537 -7.196078 9.148598 2.1997004 -8.376389 3.1284049 1.2822607 2.7156405 6.803719 3.4406676 -2.801452 -1.6945517 3.1031492 -3.2340689 -3.1716619 -13.113544 18.626108 10.229276 12.40051 -4.2711296 -7.369434 -1.2270103 0.14958215 4.370064 -1.2238145 -6.6582994 -7.1700535 18.252415 -4.016765 -6.726381 -5.733727 4.7096925 -1.122778 6.3588486 4.163503 5.078924 1.1034229 2.7531676 -1.3549738 0.94818795 -12.493534 -8.020152 -5.090429 1.8569548 7.180246 1.7685318 -13.437976 4.6137505 3.6653965 -5.622033 -2.3178885 -9.211957 -0.41591567 9.741407 -2.680949 0.5031105 -1.0581568 3.6950471 3.43592 8.664225 1.1907563 -2.578103 -0.24843486 10.52587 -13.378443 10.56798 4.422633 -11.835325 4.116705 4.129246 2.3182936 -13.041867 5.930351 14.588834 6.795269 -0.37026566 -0.06290203 4.7754655 11.335826 -7.542959 -3.5448544 -7.669756 4.1248336 13.216627 -10.571162 -1.9575931 0.37166363 -5.911565 2.13714 8.45123 -1.7036791 -18.680746 5.6253433 -5.3192067 7.31444 8.9611025 0.50947356 5.3809214 -10.998471 -10.804339 1.8072374 -3.0637534 -3.5181782 17.409302 -6.3417206 12.467877 13.122536 -5.829879 -2.5299091 6.978347 5.5702295 5.816915 -2.3565876 4.0163045 -2.7609713 6.7188115 6.006252 -5.8927555 0.19158228 4.538848 0.38893995 -7.3220167 -5.71472 5.940028 -5.841894 -9.662245 7.016732 2.6473715 2.9164312 0.06753501 -3.2835991 3.3655512 -1.1621491 -4.495848 -1.0658832 1.8223433 -7.0613966 0.13043548 -1.8552991 3.8575945 -3.9701 3.556425 4.011192 0.30208263 -0.495154 -4.390599 -0.07266575 3.8293054 3.9144578 -6.318355 5.401267 -0.06409864 -1.7628697 4.8699436 2.9244523 -0.26909342 10.842403 -0.09318671 -1.4209387 6.1940155 -11.368823 -6.1496525 -0.17171022 -9.078861 -4.264411 12.868147 -3.6271565 2.2225509 -6.1558747 5.9599614 14.1487055 -0.33088073 -5.7136683 -1.1575973 1.1536342 -2.4419594 -0.07090095 -2.6202354 -1.8924284 -0.075852655 -5.8649783 -4.0394554 -3.2028692 3.259311 -0.7451472 7.3575273 -1.4933939 -2.7976115 0.08558117 -4.4519744 4.9772835 11.623498 -1.4998178 -4.4884562 -2.2541082 0.6624767 -8.058996 3.0642827 -7.1578655 -3.1823835 -7.320428 -6.3294787 7.2078257 -6.4724603 0.39478242 -5.3286977 1.4404988 -0.5047121 6.4492817 5.4142613 -8.197366 2.1177487 11.655279 14.105078 -2.399313 8.463562 5.8743486 6.9571905 -2.5259087 -15.473077 -7.9674196 -14.682191 11.458442 10.345696 -5.4908957 8.103615 1.103398 7.6403418 -0.69853354 1.6882718 1.3196715 12.777667 -6.65436 4.1759677 -4.4114475 -3.904396 -1.4712712 2.274347 10.890861	2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3', 4' and 5'. It has a role as a plant metabolite. It derives from a flavone.
546304	-0.6671987 1.4983102 -0.8538178 -3.322242 -0.52015626 -3.521135 -0.065795586 1.7857376 -1.543009 0.8657423 0.7354818 -3.619059 0.32332963 -1.3858606 -0.47788495 -1.8509399 0.2769901 -1.1701173 -4.101201 2.365473 -3.4585638 -3.7388704 -1.0956872 -4.162405 -1.0412663 0.57976943 2.4266636 3.1955242 -1.9239187 -3.8050723 0.11458945 -2.268421 -0.87233233 3.6237612 2.1293404 3.1297772 -0.5518292 3.545381 -0.60096717 3.9071503 -1.7614231 -0.0007346831 -0.4942378 -0.74507284 -4.7169423 -0.40339604 0.69463587 0.59436643 -0.094545096 3.3548646 2.6442468 1.4043602 1.5823946 2.3502703 1.3541894 -0.6835381 2.0793571 0.20126949 -0.39825025 -2.6028004 0.1557014 -2.7042925 3.2773433 3.073701 -1.8455511 1.0742228 2.7412534 1.5032239 0.3789147 0.044407517 0.61871994 2.8948665 -4.0871825 0.31744722 -1.499781 -1.3714126 -2.4645085 0.59803116 0.90515393 2.5648916 -2.6154594 -1.7842624 -2.15718 3.104642 2.2153678 -2.64697 -0.97376204 1.0938722 3.3748047 -1.0266887 -1.1947194 0.7006131 0.017941177 2.4441552 -0.09078209 1.5547184 0.30734098 -0.14008847 -1.2702749 0.21895671 1.0936834 0.03602782 -1.9303006 -1.2093866 -0.4440127 -0.74809134 -2.585117 -0.31713063 -1.0482069 2.5019922 -2.6290593 -1.546268 -3.354484 -0.15535869 -0.030369028 -1.089494 0.93013144 2.6269748 -0.59066457 3.012979 1.3533776 0.38123158 -1.1503072 -0.10827115 0.23444489 -3.0616894 4.017451 3.9880877 -0.80134726 1.4808072 4.44721 -0.37298822 -2.7959402 2.2376442 1.9431164 -1.2799659 -0.8733588 0.79193765 7.1048183 0.86867464 -1.5173129 -1.2340393 -0.79248047 2.7538145 3.4063003 -5.5389533 -1.2256067 2.2922432 -2.3641255 0.08901979 0.5598575 -1.5823661 -3.281609 1.7950424 -0.143719 -0.8490562 2.8879142 2.5382113 3.6461062 -1.7304084 -4.481338 0.32855782 -1.4896556 -2.8347921 0.4728387 -2.6850426 4.146907 2.0653284 -2.8268747 0.089639835 -0.94234824 2.5330167 1.6139275 1.5861931 -0.6552406 -1.2781035 3.8408957 4.1019044 -4.199366 -4.530608 2.6361551 -0.8741734 -2.1395888 1.9412537 2.6930804 1.7263442 -2.2043264 1.4251881 0.7821868 3.3948991 3.4456308 3.3688412 0.566704 -1.5919594 -0.6644028 -0.3946259 2.4654188 2.3188474 1.4521885 -0.6793251 -2.3858256 -0.34328315 0.879632 3.2691078 -1.7870723 -0.87180275 2.138862 1.0713674 1.7038424 1.8096879 0.9396404 -0.46351227 -0.3120522 -1.1258496 1.3862507 0.39919546 -3.2297595 -1.1050469 1.4196994 0.26051348 -0.5819871 2.5629241 -2.1888058 2.007977 -3.8665998 0.8141949 -0.5543856 3.003861 -3.3271608 1.4216124 0.5759332 1.2186141 -3.6955981 -2.243459 1.8858039 0.5681308 1.7993939 -0.01674895 -1.1704934 -0.3565324 0.08100854 1.544751 0.3527147 0.060816705 1.6105322 -1.3531668 -0.28580284 -0.3359006 -2.4957993 -0.12384194 4.1892567 0.91493326 -1.0371674 0.7071879 -1.4858841 -1.0508777 3.1618629 -0.5996673 -0.02507782 -0.33537382 1.0826623 -3.208415 -0.922097 0.15118429 0.27738965 1.3651403 1.232189 0.6522354 2.215571 -1.6130908 -0.7181041 -0.60921 1.5384128 2.396087 2.7801733 -0.4574797 -0.7690982 -0.012054071 -0.9338082 -1.1396704 -3.5749528 1.4608985 0.74870193 0.6753381 2.9938598 -0.059903063 0.014716305 0.5901291 2.291981 -1.0449519 5.2451477 -1.1285294 3.05959 -2.3364663 -1.4477273 -5.0012054 -0.13250059 0.1864819 2.073646 2.1208258	N-isovalerylglycine is an N-acylglycine in which the acyl group is specified as isovaleryl. It has a role as a human urinary metabolite. It is a conjugate acid of a N-isovalerylglycinate.
14037349	4.2685833 2.2259817 -0.8790766 -1.5837914 -3.7780368 1.2135061 -3.5393882 -0.38801092 1.2455992 5.2843637 6.2639637 -4.387645 -1.0834844 8.348131 2.6348677 0.3925554 8.388189 -1.4832237 -4.096766 2.2509124 -1.342826 -7.229083 -5.0740247 1.7527783 -4.4253063 1.9774317 -0.36289927 8.734393 -0.283473 -5.525852 1.8685366 0.7690149 -2.0808043 3.8919048 6.4023767 -0.34328404 -0.48671895 2.58471 -3.8285651 -0.9133196 -3.2224538 3.4156728 10.678329 -2.7866962 -1.2370036 -0.7023433 0.51429737 -1.1231126 -1.4831915 1.5900049 4.1429763 -5.2072983 1.8606625 0.15745461 0.3135231 5.9251194 0.0005774647 4.8664503 -1.0717975 -0.1711519 5.9480963 -4.3936963 -2.5934508 8.858373 -2.223489 -3.202178 1.1204435 2.943766 0.46908224 -2.1643524 -3.7464395 -0.36798608 -4.7378073 -2.2857847 3.2911336 -1.4987216 1.5413685 6.4693174 3.1651583 3.2742488 -1.3571303 -0.5876425 0.49027556 5.404214 1.3671448 -2.7326298 1.5266345 -4.8004894 6.966797 -2.1024294 2.6104946 -0.5525312 -2.1926773 1.1400995 -0.2732613 5.0130367 -0.20087905 2.6743927 -4.7058907 -2.1641774 0.120819405 -7.697707 -2.727214 1.0622641 3.405313 3.8647475 -3.7579343 -6.1997695 -1.8263886 4.541161 -4.6187577 3.7075577 1.1411436 -1.3678768 4.4981623 -2.7808952 0.39271352 -2.4205012 2.954528 5.4879236 1.342813 2.6110194 -1.3398445 -0.90435326 6.0972266 -6.4506974 4.828943 0.32747537 -0.65979946 5.335966 0.7171945 1.4086722 -6.676982 1.4579642 5.0107245 2.7978225 1.7423381 1.3525268 5.4639935 5.3586054 -2.8600066 -0.37838316 -0.10029587 2.2085223 0.5291141 -5.188388 -4.625807 2.6408117 -2.10696 -0.39994788 -4.6499352 -1.487859 -4.7188697 1.8912604 3.731888 -2.20383 1.1996183 2.9445934 3.685378 -3.0526183 -1.0904586 1.0803069 -3.3752987 -1.773771 -6.9450674 1.0672511 4.350782 2.2832417 -4.2270722 -2.981577 1.1333637 3.4616737 -0.7654709 0.29362217 -1.925549 -1.8776911 -1.7598248 4.296216 -0.6211729 1.3828937 -2.3263507 2.5122612 -4.4358063 -0.10123167 3.0155442 0.10614258 -5.1473446 2.8743446 0.3912021 0.82994616 3.9628365 3.0774112 2.0390742 -4.433724 2.8578658 -0.29934877 4.026643 -1.9943397 1.0933231 2.0391636 2.2237453 1.6573846 2.5581427 5.604583 1.5827817 2.8410578 4.714709 -1.3906722 2.0485983 3.9041882 0.920019 -0.10060325 -4.1307316 -4.0953703 2.4718788 -0.027034909 0.42473036 -0.9800154 0.38376662 2.150852 3.685441 -3.6503448 -3.1479313 -1.7672844 -0.21031392 -5.618056 -0.19100681 1.0001385 1.3595866 3.7925365 -1.0464087 1.519196 2.811548 -3.822341 1.9722359 2.368943 0.76581 -0.3418331 -1.0974578 -7.4657664 -2.67205 0.960822 -3.8520997 1.4796623 -5.1836796 -1.8503144 -0.07791904 4.359481 -2.6270714 -3.587724 0.25041163 1.2611222 -0.38508624 -0.2854706 0.12130909 5.184925 2.6589599 -1.6663544 1.5826008 -1.7494562 -5.0496683 1.9036988 -4.371223 0.26236793 -2.9949222 -3.30887 1.402771 -1.1555456 2.4206817 -1.4032011 1.281048 -0.48989004 -2.4857633 6.9409075 2.9318807 -3.0901475 -1.4287179 3.1699257 -1.4913592 -3.6996574 -7.579607 -1.8468227 -1.5959442 1.2002263 -0.11639279 -3.5185485 -6.5848722 0.951111 5.100911 3.0149636 3.47565 -0.29809743 7.381471 3.3635514 -3.703199 -7.701273 1.3590815 -1.4088491 0.34459797 4.5183897	(+)-alpha-barbatene is a carbotricyclic compound and sesquiterpene that is 1,2,3,3a,4,5,8,8a-octahydro-4,8-methanoazulene that is substituted by methyl groups at the 3a, 4, 7 and 8a positions (the 3aR,4R,8R,8aS-diastereoisomer). It is a sesquiterpene and a carbotricyclic compound.
53356754	4.992571 24.609041 8.414915 -14.577214 7.595815 -40.218006 0.5314747 13.668578 6.508027 11.045682 10.284321 -26.040062 -11.515037 6.400255 2.1780033 -8.90056 3.9169872 1.5665066 -52.43884 15.638405 -22.938097 -29.44705 -14.163682 -33.210136 -20.755756 22.616049 4.7093563 23.883942 -9.281938 -18.245169 3.9419131 -9.493254 3.3011916 25.385645 39.15964 11.31721 -14.485509 41.93423 -3.6584456 14.418365 -22.697348 -15.135037 -7.225079 -6.188693 -28.752882 1.167105 -5.5597653 14.909214 -3.5769105 39.35941 27.600191 4.5862103 24.953873 12.575204 33.96739 -15.99459 -1.2169734 9.539765 -6.654919 -10.907753 3.9057107 -34.126102 8.359164 36.50964 4.002893 1.4335165 2.4376068 3.2193465 4.4735684 -13.879991 -0.0076987 2.670312 -24.49679 20.845 -2.1407063 -4.4630947 -24.295 27.332582 1.4164829 6.187065 -24.887882 -16.58918 -5.016804 17.543888 7.8492393 -3.1413696 23.887243 10.483093 35.290997 -16.909838 3.9451842 9.752577 11.972497 0.21557212 -0.113632575 -5.653267 19.078997 2.105222 14.386299 12.029812 25.66148 13.474555 -29.619808 -2.805457 -4.555707 12.711445 4.3725715 8.263911 11.596517 25.642069 -22.579271 18.35813 -10.688822 -4.3672004 23.606838 -15.0984125 -8.557115 13.937279 27.915907 29.110802 37.215374 11.88335 -37.73085 -5.196683 14.044992 -53.09732 36.19803 34.531635 -14.463596 25.809553 24.385218 -7.013782 -23.180092 28.072006 45.942577 -1.5651164 20.69352 -0.036214244 47.18784 15.414789 -21.9745 2.8638701 6.2395434 14.546017 53.141262 -38.4179 -20.582361 44.830437 -34.80799 7.0587554 24.319843 5.367996 -29.42214 10.248498 -13.209404 17.230558 39.85025 35.769966 54.874516 -9.162742 -41.876595 7.365394 -27.617914 -14.567838 22.665165 -2.0370116 52.041645 26.666702 -23.983124 12.828585 21.352423 35.688828 8.399071 -2.3272052 -8.128107 -0.27451044 44.849052 25.43088 -27.914122 -26.56398 -12.344121 4.8584867 -22.532513 3.2406373 18.762455 4.1167116 5.635345 -11.358702 14.436012 15.665567 14.555075 35.253246 -1.8202395 3.6942894 -0.8491821 14.459654 3.4263048 15.951134 8.485571 3.5549943 -14.691704 -5.049494 17.128958 23.73191 13.087291 -14.2930975 -1.9009202 2.961255 3.4880104 15.798088 -2.7989988 -4.0323186 -0.1889306 -19.667524 -7.7055516 9.454693 -19.84461 1.2547791 28.088472 -16.943226 -12.268122 4.377981 -9.83366 21.415749 -40.555447 -12.574787 -23.520622 2.707431 -6.2624564 19.033781 1.5460603 8.366921 -10.943901 -4.017518 -3.4136183 0.94367504 40.126198 0.086902276 -23.228226 -3.5250216 -7.116322 -9.940197 4.8973317 -7.3071823 22.671928 9.479637 4.0022078 -16.774975 -9.010693 10.9345255 16.167622 1.2205318 -9.448786 14.468431 12.431356 8.172631 9.1040945 -37.46817 -22.940603 -0.81743276 -7.0776186 -17.37622 2.133304 -9.263928 17.479843 -5.287227 11.868584 -9.853884 26.728432 -9.501258 -10.290125 -4.3842177 4.2289968 -0.5698734 23.522781 43.178215 -12.736387 -23.885748 24.012245 -0.6935382 -3.541168 -11.333115 -7.4894414 -6.6800017 31.11163 -5.107926 -2.713714 -9.456347 25.62846 13.749482 20.443428 -5.9730215 35.06561 -3.337568 11.173712 -33.486298 6.3331165 -5.0448775 21.554556 16.081278	Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d20:0/24:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(d20:0/24:0).
440863	2.0417666 11.35805 1.4640275 -1.9042579 3.868428 -15.010071 -4.7933574 7.2634726 6.7247415 5.656077 5.83869 -10.769167 -3.2335587 8.841554 4.200265 -2.2012763 3.8092992 -1.7993398 -19.352663 7.2885256 -7.9011493 -7.4212923 -11.38362 -4.098822 -8.119229 0.66589826 -2.5463893 7.1905985 -0.044527933 -8.852374 2.4579153 1.315253 2.1548011 4.942559 12.172662 0.566269 0.51680565 8.500345 4.0246344 -2.949829 -7.3163204 3.007638 -2.7874684 -3.077542 -7.4646015 -0.26839402 2.5346503 1.5518193 0.734712 6.9262834 9.06474 -2.6441557 5.209892 5.2400312 8.065389 -2.7133632 -1.055211 -2.4925733 -5.6281533 -5.621475 0.7869821 -5.2291565 4.109129 5.341683 -5.225289 0.5569021 1.5142504 1.6244035 1.9360737 1.9415874 0.113725364 1.4019265 -9.527789 2.7070696 -0.89453185 1.0349214 -9.751208 8.420184 2.4966564 4.110533 -2.6561346 -4.7017636 0.3684104 5.517538 0.0072549954 0.3053574 8.255302 2.560745 6.9523745 -7.3978505 -2.0091126 -2.6063552 2.6805515 -0.40458685 -3.0998642 -0.60248184 6.622851 -1.1262178 1.1949923 -2.1884828 3.3124251 0.8390496 -8.927132 0.31661144 2.60635 -0.86669683 4.288543 -1.5057527 1.9923382 9.330088 -6.5768642 0.027173594 -3.4891644 -3.2037506 10.497978 -2.277827 -0.10756247 2.395721 10.373702 5.996147 9.844818 -1.5988681 -14.877298 -0.5237049 7.807659 -10.869056 17.417206 7.0777717 -2.3114576 9.330621 4.0427537 2.6458495 -10.537066 11.707663 17.35378 2.6964383 4.7197204 -1.1559883 12.861879 10.9891405 0.35255265 -2.1909132 2.3423853 6.2605033 14.21718 -7.6973777 -4.301679 14.099914 -12.496373 2.0782008 9.444828 0.6473819 -15.04643 0.1556795 -2.9189756 3.1008759 12.420932 9.535093 12.166744 -6.0598683 -6.765265 -0.96252453 -12.575528 -4.2109976 2.8953586 -7.952638 21.056906 5.931102 -5.62695 -0.9851129 4.3858438 1.9243233 9.527423 -4.1809225 1.69442 -1.520612 7.6106477 1.8353729 3.0435987 1.6977358 -2.1631305 -0.2699364 -2.1763656 -3.7484355 8.7885065 -2.0450218 -1.1995428 -2.7008705 -0.49047264 -4.138987 11.141332 2.3973255 0.89322203 -0.84272385 -3.0463939 2.316551 -0.8348566 -3.6371572 -1.5681481 -1.0914489 -0.60695004 -4.5760627 5.71774 8.994608 3.4348516 2.581689 1.6098266 -4.790723 6.0839705 8.0949335 1.6868384 2.8913925 -0.1491293 5.6922636 -0.57002264 8.160273 1.0607694 4.586879 3.6002421 -3.0829809 -1.5605258 -11.719555 -5.1718345 3.4773529 -7.25039 -6.177805 -2.7701833 -2.9676406 3.1419537 -4.0764523 0.56242204 6.038499 -0.8810014 -1.2938173 -1.5321723 2.4821372 9.259035 -1.3122305 -3.4587667 -3.663076 0.97215855 -4.646306 -3.677032 -0.47826812 5.2449656 -1.3055631 1.2243724 -4.49083 -1.7577268 -2.938507 5.4813957 4.6593585 2.5512443 -0.6899119 1.6420264 7.1209536 -1.2520853 -12.270157 -4.1857395 -2.6733065 -4.0025206 -3.7303748 -0.35578322 2.2203846 1.571015 -2.4113355 1.4804637 2.1820703 1.1481482 0.29104733 0.8291474 3.741033 5.593004 -1.5763221 13.1665535 3.0628614 1.8596385 -6.4432297 0.36180323 2.847946 2.0676715 -4.8636103 -1.3716961 0.14038691 4.0441155 -7.748497 0.1941664 -6.7001324 3.2083154 -3.9535313 5.3143 -1.8104904 8.575053 -4.313364 2.020978 -7.942847 -2.0772123 1.5474472 0.37340117 3.4845493	Propanoyl-AMP is a purine ribonucleoside 5'-monophosphate consisting of adenosine 5'-monophosphate where one of the hydroxy groups of the phosphate has been condensed with propionic acid. It has a role as a mouse metabolite. It derives from an adenosine 5'-monophosphate and a propionic acid. It is a conjugate acid of a propanoyl-AMP(1-).
7462	1.9406991 2.1979012 -2.6649938 -1.6963174 -2.8322635 -1.1956962 -3.848764 -0.4680975 -0.5740918 1.8524442 1.5234121 -3.9139755 1.4140807 7.688555 1.7522731 0.105181426 1.6102393 -1.5086572 -2.8749526 3.0263171 -3.3915524 -2.4309516 -2.242599 -1.7725567 -2.1261487 0.030375399 -0.8103808 6.0026474 -0.46722648 -2.022322 0.68607485 -0.9775178 -0.45881048 2.7511346 4.0319233 1.7441934 0.35407776 0.74669975 -1.6762391 1.113897 -1.0382068 0.25803244 3.055128 -1.9337386 0.0006225556 -2.6654017 3.1977832 -2.5478892 -0.3096665 2.4067118 3.6192489 -1.8518884 1.2327535 0.43053687 0.8351815 1.2682394 0.97924787 -0.34855366 -0.85832953 -0.04031369 -0.24222702 -3.6303685 -1.3590839 2.7317662 -0.74227476 0.10933868 0.288889 3.7413635 -1.388728 -0.716604 0.35945013 2.792643 -2.3120594 -2.8513827 0.2735787 -1.6044451 -1.5211349 3.5843275 3.3827221 4.0938053 -0.5389775 0.1767444 0.8266543 2.9815183 1.1194694 -2.6962442 0.6866188 -2.2859292 6.814668 -3.0157537 -1.1053241 -1.4191275 -0.4072801 0.20695095 -0.77512515 3.1703353 -0.7604665 1.608405 -2.8760445 0.163113 -0.22032483 -5.185954 -2.6064525 -0.17842336 2.2704206 -0.67627573 -1.503545 -2.3611643 -1.2389426 0.9218656 -1.3280021 -1.4080267 -1.7507874 -0.52407366 2.0511954 -0.5956627 1.381571 0.06744875 1.7753955 2.5465074 1.1222237 0.47548002 -0.40056282 -0.169947 1.6826468 -3.972499 3.8065841 1.4225487 -0.9079257 2.1600482 3.913023 0.7708827 -4.7142997 -0.44228452 2.2802675 1.7263806 0.13451684 2.057958 2.7087996 3.3736277 -2.5191329 -0.09766194 -3.0146887 0.9747633 0.1962763 -3.5305402 -1.2751974 0.10636206 -1.4275521 0.1768868 -1.6317935 -2.961781 -5.545503 1.8345457 0.9846097 -2.0736845 0.94111305 1.5751276 -0.3631396 -1.8951948 -0.4252684 0.6824539 -1.5762324 -2.1981757 -1.2304766 -0.6777774 0.6113678 1.427739 -0.40141016 -1.0617576 -1.5285876 1.4493343 0.22698599 1.4728962 -0.5762279 -2.0162144 -1.3180957 2.558081 -0.895939 -0.47437447 2.5974624 1.4658844 -1.0653646 -1.1485741 1.6696582 -1.4097127 -3.9189801 3.0308418 -0.94470346 2.2498915 2.1895833 1.7800035 1.1155633 -2.315885 -0.5051667 -1.8892148 1.3807244 -0.91680646 0.77387756 0.6761887 1.3243314 -1.52365 1.9185245 2.565898 -0.17524806 1.2517315 1.6075354 -2.0824072 2.030354 1.9021608 0.60241723 0.77128613 -1.1964625 0.5777401 0.12777029 0.7793951 -0.16854012 0.7428961 -0.18292937 -1.2184149 0.9024072 -2.9444022 -1.6551331 -0.30541945 -1.9372029 -1.1893822 1.6189578 -0.36640742 -0.098173715 -0.8280699 2.1279128 2.6526685 2.0190854 -3.4744034 2.8024335 0.107866704 0.65122175 -0.11176837 1.4938854 -1.9912019 -3.0517364 -0.27779102 -0.50017536 1.0417118 -1.7231365 -0.91686374 0.5602079 0.7498138 -1.1405581 -2.6124833 -0.31661117 1.5597193 1.4117529 0.09419477 -0.41936582 0.81898147 1.630298 0.1677925 1.4522524 0.008467287 -2.220601 0.7563014 -3.276379 0.5076116 -3.5045748 -0.08816789 0.64077485 -0.41452283 -0.79789495 1.5363928 0.6004592 -1.0254266 -1.6241174 3.3313265 1.3535011 -4.2828827 2.473964 2.2904415 -0.3138213 -2.4743974 -4.538317 -0.6957396 -1.2822188 2.7930741 1.6109354 -2.2728996 -2.1311347 0.3359014 0.7760418 0.71406764 -0.4629115 1.4809669 2.7005756 -2.0456777 -2.0371463 -4.5205116 0.18014714 -0.15790814 -2.2665155 1.9358273	Alpha-terpinene is one of three isomeric monoterpenes differing in the positions of their two double bonds (beta- and gamma-terpinene being the others). In alpha-terpinene the double bonds are at the 1- and 3-positions of the p-menthane skeleton. It has a role as a volatile oil component and a plant metabolite. It is a monoterpene and a cyclohexadiene.
9543250	0.3637867 1.2920606 -0.38939682 -2.1730285 -0.6948969 -3.084638 -0.6236869 1.6318998 -1.2628646 1.654828 1.5142827 -1.6566025 0.57438296 -3.1895041 -1.1977626 -2.7627335 0.016159402 -1.0229087 -2.2948174 1.4206598 -1.6560462 -2.0854127 -1.2867738 -2.265108 -0.44710413 0.18233281 1.852266 1.0798935 -1.3877351 -2.5366073 -1.0784593 -1.8083133 0.5043656 2.537337 0.959109 0.9600556 -0.74157774 1.4668537 1.400537 3.3471065 -1.7799717 0.8621326 -0.298684 -0.021022119 -2.0517013 -0.0210278 -0.27468988 0.10717924 -1.9805411 1.011422 2.3695903 0.3147522 0.9066526 1.8915546 1.3979188 0.5537827 0.9037516 -0.63473517 -0.8422275 -0.7002381 1.0126766 -0.03249228 0.76975644 -0.26686054 -2.207647 2.1116483 1.9689277 1.0754395 -0.024899915 0.6856472 1.5634164 2.005894 -3.7042983 -0.9630629 -2.1730351 -0.8645338 -1.904719 -1.2853357 0.46405846 2.4824152 -1.881266 -2.5881915 -2.2632334 1.6510264 1.7089847 -1.4379934 -1.2943836 1.6417346 -0.008242756 1.0497742 -1.2975936 0.9774336 -1.5618389 2.6760662 -1.5496924 -0.15976207 1.2781466 -1.4079434 -1.6387937 -0.2572052 2.0346663 -0.47153252 -1.559708 -1.112363 -0.22222757 -1.3103498 -0.3441095 -1.4823406 -0.38966194 1.3193203 -0.7606539 -0.71394134 -1.5375713 0.7474928 1.5286956 -0.41216022 1.9040593 0.62522256 0.24249549 1.3112522 0.87600464 -1.8063124 -0.9653789 -0.70897824 0.06806692 -1.2001137 3.3016367 1.8331064 0.3409771 0.65350425 2.3897252 -0.23047261 -2.147065 2.5869534 1.2088841 -0.17034611 -0.38449484 -0.3386612 3.6017647 0.81370234 0.48275453 -1.4351748 -0.22058955 1.4414171 2.404992 -2.333728 -0.698207 2.2387428 -1.188855 0.07163381 0.38790143 0.18842694 -0.57117814 -0.6045894 0.79095805 -0.36536378 2.3505995 0.25653344 1.0581237 -0.84418243 -3.204922 -0.5166019 -0.41599035 -1.2219752 0.9541774 -2.9661422 3.2503889 1.6903441 -2.281649 -0.70164424 -1.2158012 0.5538729 1.669053 0.28699747 0.878006 -1.3854 1.7920933 2.2147388 -0.1395728 -2.5867321 1.7071921 -0.451895 -1.3030299 0.7317921 0.44875216 -0.048574127 -2.0731328 0.27532333 0.9632047 1.0287725 3.5029535 1.5205255 0.71536505 -0.30674922 -2.5951872 0.46111786 2.124553 0.77139384 0.832177 -0.81070334 -2.9396746 -1.5067474 0.5150361 2.7472901 -1.2824581 -0.85091215 1.7241855 1.5594403 1.5873694 2.0894792 -0.040001336 0.50157565 0.02648478 -0.41040882 2.415314 0.4827153 -2.29432 -0.84360826 0.84914017 1.1349627 0.65670705 0.49217188 -2.3499835 1.1064765 -2.5828705 0.49347642 0.2881776 -0.37634945 -2.2182574 1.0609034 -0.7797208 1.3730824 -2.6487844 -0.5126654 0.8674042 1.751416 1.673022 -1.359787 0.104622014 -0.2556708 2.2028458 0.9765969 -0.6521086 -0.7329314 -0.23132706 -1.9881538 0.79936725 0.851442 -0.6141294 0.23136953 2.412676 0.38774237 -0.72033566 1.3903947 -1.0235223 1.7305274 1.7701782 -1.5774126 1.3839239 -1.2607142 0.5781277 -2.1623228 0.071620636 -0.6493856 0.27915317 0.3329225 0.4209354 2.3452206 1.7531724 -1.0536397 -1.1247216 0.8359326 2.8264534 2.0316873 0.7603055 -1.3721883 0.7099961 0.38300002 -0.81968915 0.38644418 -1.5134488 -0.7745925 0.0544364 -0.9244595 1.0405316 -0.94541776 0.74150527 0.20140049 0.088300936 -1.572113 4.072212 -1.0292509 0.6844818 -0.81927687 -0.20627357 -2.221791 0.4918658 0.61197543 1.7120119 1.3905802	Urea-1-carboxylate is an organic anion resulting from the deprotonation of the carboxy group of urea-1-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a urea-1-carboxylic acid.
71728382	7.6146574 12.855069 6.9689507 -14.849746 2.7920883 -14.017524 -6.1605425 12.823605 -8.992081 8.31169 16.380878 -15.154476 3.6534562 -7.2721915 -4.1596565 -9.699383 -3.206829 12.683941 -19.363062 -0.39170212 -13.759187 -8.389764 -1.9588788 -25.020844 -7.4263506 14.467511 1.1380864 17.655178 -12.450986 -13.220392 0.6868232 -12.446256 -4.0581093 11.953196 16.770735 11.284321 -8.260796 27.22858 -2.9418669 14.707922 -6.6790986 -17.729715 -2.7793717 -7.9687595 -20.646818 1.6601828 -2.7506852 6.792588 -4.1091747 11.264827 19.856619 7.0708766 13.091426 11.798772 12.1390915 -15.264601 3.340889 -3.9402328 -3.037483 -6.3807507 -2.4899979 -20.82484 2.6291604 24.797497 9.371733 2.9585812 1.8271028 -4.4327993 11.65257 -4.105279 0.2928791 -0.4938692 -12.140485 10.679799 -6.350811 1.9796078 -6.9192786 11.779101 3.2358043 6.2202344 -13.422432 -5.330315 0.026724778 12.853996 4.156296 -1.5232401 9.090419 10.657538 22.93079 -11.069364 4.416424 12.173228 11.482788 -2.7414832 -3.5458975 -0.674705 7.521181 -2.1861265 11.422847 12.801364 12.583112 9.808606 -11.184024 -2.7638102 -19.775417 7.031858 4.401037 -1.649751 6.80806 19.355648 -9.511384 6.6758423 -17.832987 -1.983495 5.522623 1.6973395 -5.009823 5.551208 14.705325 16.490976 25.82021 4.906859 -15.211414 -2.2340178 9.881784 -32.37638 18.598438 25.640839 3.6046393 14.956476 23.65778 -12.677873 -10.460621 10.400677 16.583023 -3.8569365 10.082359 5.5362267 28.761786 1.188443 -11.926969 0.4381075 0.36644232 11.4444685 24.9648 -31.185656 -6.562422 24.803299 -17.213064 3.0215232 6.7433686 2.7652957 -17.168798 2.6572118 -8.269454 8.021976 13.756765 23.09243 30.505203 -2.617462 -23.005793 5.951642 -12.522482 -16.116508 15.86708 -2.717366 14.468154 18.487152 -14.687496 16.097307 10.501302 19.021702 -2.4118738 0.67041755 -4.8952646 -3.21371 30.219482 10.657584 -20.263678 -26.32656 4.4286633 4.2821326 -10.607658 2.6449585 13.402592 8.026093 -4.3703375 2.1891687 11.216734 17.290197 5.8929954 29.804428 -3.797657 -2.4568727 -4.242173 2.6618698 4.179633 13.262546 7.9922986 3.4209833 -18.013597 -2.0209007 8.019462 9.730497 4.7967935 -12.119204 3.1747231 0.822169 2.303439 5.253421 -9.996109 -3.187699 8.850124 -17.153107 -0.15239641 -1.5161722 -13.021389 -3.902159 21.8083 -5.2762623 -7.0182257 13.179745 -12.240386 10.1914015 -37.46171 3.0601292 -10.959881 0.115414426 -13.886169 14.4958105 1.8685746 8.056867 -11.792871 -11.725178 4.728466 0.7366768 26.035425 -1.5919687 -9.240302 0.9940842 0.98389304 -4.149007 5.907312 -7.7948275 8.093931 4.539669 3.051483 -2.4985545 -7.830079 16.926668 13.236621 -1.0392619 -1.6990561 2.7703335 3.224659 -4.471754 12.819016 -19.113169 -11.009681 -7.963984 5.745078 -11.668701 0.94011426 -9.840283 13.917302 -0.64362955 1.7017614 -10.835186 17.525555 -8.331623 -10.719284 -4.9749346 6.2886763 4.482216 6.5156136 24.139114 -6.3938127 -12.049961 12.975329 -7.5484395 -7.9402122 -3.0778658 -10.643916 -5.058989 19.439285 7.833932 4.072899 -5.5661345 13.041953 9.45867 20.849741 5.7775564 13.446998 -3.8362427 9.322517 -14.02197 6.8490868 0.17178136 9.7599745 11.708754	1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine(1-) is a phosphatidylserine 36:1 that is the conjugate base of 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine.
6441567	-0.62831134 0.6988996 -1.3443472 -2.2873082 -2.0990279 -4.6042438 -1.3241988 0.5152887 -1.5457704 2.3444302 2.6464481 -2.3676574 2.1844275 -1.9118189 0.1860824 -2.1775742 1.3077506 -0.9915888 -3.7460015 2.1964285 -1.0312 -2.613075 -1.995972 -4.528612 -1.8748521 -0.2716644 3.7165062 4.2170925 -2.1626422 -3.0817552 -1.1422657 -1.751381 0.12065704 3.5744996 2.2773404 2.5885057 0.61398154 2.8710752 1.7822497 3.124041 -0.5618309 1.3470346 -0.5016613 -0.45041117 -2.7459812 -1.2663699 -0.28912848 -0.34126675 -0.38414538 2.3336034 3.6282492 0.28765854 1.3536646 2.7632902 2.2206593 -0.1682055 -0.15030251 0.35104048 -0.11664878 -2.1093695 0.92244506 -1.567275 1.3961672 3.331628 -2.3572063 1.9538753 2.229546 0.5576673 2.006032 0.60924244 2.3673222 3.0472326 -4.7404284 0.23657149 -1.428348 -1.2535691 -4.997799 0.6362127 1.1215096 1.9205132 -2.8004212 -2.1337698 -1.5863271 3.9214458 1.9288354 -2.8967695 -1.4094906 0.11853649 3.0428936 -0.38943368 -1.216142 1.2106829 0.98698425 3.6342683 -0.92967945 -0.37091 1.6689103 -1.5105486 -0.8029673 -0.88996243 2.9627373 -1.2271891 -3.3253927 -1.8786466 -0.67704445 0.21054742 -2.1146574 -1.3911854 -0.66766256 2.5923207 -0.5094793 -0.53090227 -3.6643689 -1.202521 -0.1312226 -1.750554 0.22703452 2.9646 0.03307122 3.097746 0.5911045 -0.44866574 1.1094486 -0.49428943 0.5292196 -3.1542194 4.6178813 2.3539996 -0.9306989 2.3098211 2.719136 0.40791312 -3.7604988 3.4401171 2.570696 -1.4582568 -0.35084665 0.8435573 6.810316 2.107133 -0.4987505 -1.1803708 -0.35920775 2.9177592 3.2982504 -6.844341 -1.3256145 2.531599 -2.5503726 0.08865651 -1.2420914 -0.35267237 -3.1537209 2.1236496 1.8209512 -1.1741632 2.5524435 2.9334486 3.838029 -1.8854774 -5.913843 1.1831261 -0.8002466 -2.404338 0.6157298 -2.4479456 4.264709 3.5366986 -4.2424803 -0.024172254 -0.92787254 2.86645 1.7782804 2.2013934 -1.2598492 -0.7685477 4.330172 5.083728 -1.4854424 -2.6888633 1.9088733 -0.51943433 -3.0007899 0.8357444 1.7886155 0.43672216 -3.627645 0.049109787 0.8668588 2.026781 2.9570687 2.6271086 1.5169234 -1.33414 -0.37173703 1.1632819 4.4781904 0.5312536 1.851598 0.54977304 -2.1822107 -0.10245114 0.5574752 3.2848384 -1.892706 -1.552825 2.284367 0.4698639 2.0779526 1.5891894 0.30393195 0.15548825 1.1248285 -2.439736 2.844787 1.0097467 -2.3354561 -2.077813 1.6104431 1.0443454 0.116085514 3.6050897 -2.5272126 2.3332767 -3.2885253 1.7798004 -0.6475227 2.3246326 -2.7926097 2.6845808 -0.11453258 0.7546872 -2.628735 -2.0117867 1.4305475 1.3025551 0.12812074 -1.4449649 -2.6916697 -1.2003982 0.7584872 1.633121 -0.06046675 -0.7447591 -0.6094645 -1.7975726 -0.4893465 -0.2576151 -2.6744442 0.52846456 3.4623673 1.437039 -1.2061459 0.7809087 -1.0587311 -0.2969352 1.9192016 -0.91801125 0.4012994 -0.7500448 0.56915253 -3.2572856 -1.5386326 -1.8583938 -1.7203126 1.3488367 1.6673775 1.713937 2.323551 -1.6645831 -1.6611722 -1.0264224 2.5861309 2.6692317 0.14682221 -1.3814985 -1.498268 0.9558253 -1.0148963 -0.26839286 -4.698872 3.1271472 0.3197555 -0.118129805 1.2964745 -0.28673175 -0.051971197 0.8252496 1.9892465 0.040695384 5.089259 -0.8517605 1.6432672 -0.7491846 -1.3082609 -3.6944654 0.7077626 0.64165956 2.489527 2.2860222	Tiglylglycine is an N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group. It has a role as a metabolite. It derives from a glycine.
45266825	-6.2155776 13.128946 5.810151 -0.98819214 0.68813217 -37.46402 4.818744 -2.7474232 23.25469 7.740974 -2.0413234 -8.573965 -20.65838 16.459251 10.876142 -3.2071922 11.823866 -16.867521 -47.577534 21.24992 -12.0504465 -30.358784 -20.207348 -7.5307627 -17.955563 5.151872 2.7704563 11.944571 4.3196025 -11.652892 5.178691 -2.986546 4.63395 16.720114 34.477547 -1.1694105 -9.856136 19.236486 2.5272958 -0.29201728 -21.446571 7.518053 -4.626204 0.8416418 -4.9505734 -1.7160233 -2.473343 12.0687 -0.3807861 40.798016 13.084153 -6.2598844 19.66294 0.1219607 30.569975 2.1509154 -8.835172 19.542398 -7.5910172 -2.0633082 7.8709903 -13.524994 1.2771642 11.12789 -11.727337 -0.28123176 8.244891 9.681009 -1.3338751 -15.747335 0.42544618 7.9121423 -21.579693 9.300912 0.64783967 -13.514078 -33.704105 21.783707 -0.67887557 6.112469 -20.270603 -12.486253 -9.615542 6.355144 10.580255 -4.835361 16.322798 2.7112818 14.150854 -6.9639983 -3.883183 -0.6832087 -1.4520589 5.59602 -4.204491 -8.590178 15.239623 6.230955 3.0838451 -8.242055 19.020391 -4.0897474 -25.1109 -0.19155337 20.14333 9.186705 -2.626075 1.3505635 1.5776942 8.968583 -15.114481 12.628594 7.924616 -3.6274374 27.752502 -18.885935 -6.635698 10.354168 19.862656 13.996871 17.323488 6.873999 -19.981539 -7.4662848 11.995027 -38.43668 32.202194 14.107935 -25.96912 14.871052 -1.0202672 6.723438 -24.507948 32.010284 40.74155 9.046455 9.493688 -7.3265786 27.69092 27.210516 -15.870776 -0.8580591 5.8450356 6.5823627 39.61405 -11.501549 -15.137877 30.018682 -25.059317 3.4636803 16.269606 8.282077 -17.720427 8.168959 -1.0616032 9.531062 34.995728 17.098104 36.269104 -10.080753 -34.244755 3.868356 -15.179494 0.20368811 10.30305 -4.026177 52.892246 15.622859 -21.265305 -1.5184231 16.538164 23.240532 13.266181 -2.359312 -6.4432206 1.1586365 21.210218 22.942902 -5.69113 -3.346676 -21.922525 3.995373 -19.18554 -0.29470932 0.6443992 -8.834171 4.438387 -14.338859 6.498637 -2.013291 11.652857 10.535724 5.4082026 13.122206 3.5817716 11.784067 3.0678809 1.2668133 4.3920083 4.3455787 2.8554375 -2.034595 10.766641 26.592823 9.938811 -0.6916773 -5.473265 2.0696259 -0.7219051 14.637251 3.9849749 -5.6513615 -15.011584 -7.96348 -10.732766 15.924386 -1.6759827 1.450909 6.8319483 -11.508949 -4.416148 -3.2489789 0.34268844 17.268942 -7.5538163 -19.0068 -18.65701 5.2429338 9.866302 8.149857 0.64009666 5.050232 6.123454 3.16549 -5.6862874 2.1159215 20.162945 -1.8762306 -26.444376 -12.494246 -7.393379 -2.4982605 -2.6949623 -3.722472 16.412167 5.3924336 4.242855 -13.625244 -4.2910233 -7.1965017 6.9484916 6.154964 -13.126963 13.47026 12.743942 16.785246 0.42666966 -27.345554 -11.512305 9.7446 -15.848092 -9.394865 3.3702297 -2.4098747 3.5170295 -6.187823 13.0571785 9.734454 19.25057 -2.6697204 2.1863458 -1.6373311 1.8462969 1.2038751 28.088144 24.76276 -3.5292678 -12.236292 13.206539 12.453321 -0.34733325 -6.5336127 4.9057436 2.4877212 17.436178 -16.42523 -12.400743 -9.293748 23.681194 6.873838 6.938976 -11.934486 32.58648 -4.2956014 6.4353967 -27.968325 -4.8655777 -8.56223 14.112559 6.2328763	Beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap is a branched amino pentasaccharide comprising an acetylated glucosamine residue, a glucose residue and three rhamnose residues, one of which is at the reducing end.
122164844	3.6735554 10.50139 0.1675263 -7.821453 -2.871371 -10.790291 -5.7456145 5.3889155 -11.03261 8.033328 12.471833 -10.144981 5.7982583 2.7792988 1.2034311 -6.9357724 4.843741 5.212205 -17.84382 6.1681614 -4.721493 -6.5470014 -4.0272226 -11.787062 -6.8389874 6.319195 6.107044 12.868414 -6.861159 -9.990281 -1.9862984 -4.9559627 -2.0121078 8.9915085 15.092128 10.509788 -1.4973159 8.689537 1.0373032 7.537454 0.4318239 -7.565192 -0.4928806 0.41800362 -11.545179 6.0421605 -0.18111557 1.929112 -5.8928776 3.4807086 9.717006 6.1533175 5.276534 6.777234 2.2146227 -4.0435686 -1.8798332 1.1578399 2.0413895 -6.5291224 -0.6278693 -10.240306 1.6076626 13.530794 -1.399888 3.608138 4.1769753 1.6562965 3.995062 -8.307753 8.309673 2.8656726 -7.358958 1.0742557 -4.326295 2.249364 -6.6759806 6.9321547 2.580857 6.934783 -7.965271 -0.6316084 2.000988 12.169137 2.6294694 -3.689459 -3.347239 1.0774052 10.400268 -4.8837442 2.0295806 3.521252 7.3971148 0.9620172 -2.3675766 1.2117397 -1.5538107 -1.4198258 -2.6003127 3.231561 6.399282 2.8047028 -6.821829 -4.340073 -6.24425 3.9299805 -3.5815213 3.8433511 3.4133823 5.9196773 -5.591033 -2.3063688 -13.765491 -5.343296 -2.592564 -0.6458469 -6.214209 8.681357 6.540279 12.701786 11.425072 1.107864 0.7804161 1.0049963 7.390194 -17.250648 12.394428 13.558846 -5.8802567 5.8913355 11.898319 -3.7197726 -5.5805583 4.158898 9.641835 -7.331491 0.45160586 0.42524445 17.13282 3.3623116 -2.50501 1.0503927 5.65478 8.4260645 12.788763 -17.402678 -6.157579 10.674207 -8.639439 -1.5256265 -0.3855506 -2.859088 -12.023437 4.1355658 1.094559 -0.32662767 1.9018275 10.019489 14.72635 -3.1865435 -13.039369 8.584122 -0.41245916 -7.0454984 8.187918 -2.5960643 8.007456 11.682864 -3.4129524 4.4967494 -2.5006409 10.213795 -0.017153252 1.9425964 -3.229068 2.108529 18.065804 4.664744 -8.86644 -9.626924 4.600803 -0.66893655 -10.082987 0.023215577 8.587503 5.958002 -6.955563 -2.8927763 5.2871265 6.7758236 7.0458236 13.731458 2.6870124 -6.866894 2.0079103 7.2720776 7.498253 3.9886022 7.711069 0.1361027 -2.209286 1.6375811 2.6288736 0.2532556 3.0195513 -5.0933943 2.420049 -4.9539437 7.039846 -2.461289 -0.17591059 4.9618096 7.0503592 -7.283697 6.291763 -3.711468 -2.135574 -5.63975 9.129385 -3.6682081 -3.8288376 11.044893 -6.4740906 5.6287036 -18.210606 5.2542076 -9.244689 0.2051687 -6.908817 8.596988 3.5069215 4.7309465 -2.3933804 -4.964513 3.9631875 -2.1938608 7.2182775 -5.069862 -7.4834824 -9.428046 -3.7987528 -2.2438347 1.127157 -5.226795 0.8401016 4.1811314 -3.7990766 -1.8444355 -7.0929904 10.390207 10.47286 3.1783643 -0.13130364 4.587514 1.7198784 -5.8924894 12.420493 -4.7303634 -7.794563 -4.069098 4.743625 -9.162118 -3.9510844 -4.4692807 2.3444908 3.9327242 13.176744 -1.7971207 11.248312 -3.721327 -5.919284 -2.1950607 1.3447762 3.9853349 2.9797945 12.177428 -0.9554026 2.1958754 5.0395947 -6.0237217 -10.639022 5.8776317 -3.874213 2.7110739 10.528402 5.4219294 0.32018527 -0.7694721 10.399705 7.868766 10.255419 1.0964994 5.226787 -3.1278305 0.76685727 -3.131288 1.4604095 3.079099 6.194785 2.9799194	20-oxoleukotriene E4 is a leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding aldehyde It is a L-cysteine thioether, an amino dicarboxylic acid, a leukotriene, a non-proteinogenic L-alpha-amino acid, a secondary alcohol and an aldehyde. It derives from a leukotriene E4. It is a conjugate acid of a 20-oxoleukotriene E4(1-).
5152	-2.006216 6.838013 1.0846089 -7.9307094 3.8293982 -5.276696 -7.424125 5.747417 -7.368688 4.2688804 7.4949613 -8.836606 1.2816257 5.1654987 3.696425 -3.523538 0.69346535 3.2190022 -12.77559 3.4715927 -7.904356 -5.2751904 -1.8960272 -13.791119 -1.4337252 5.4422445 1.3350402 11.645209 -5.8913565 -5.124367 -0.6387143 -4.2440643 1.386487 4.815287 3.1266098 7.3173795 -0.21317391 11.037811 -4.0824246 3.240862 -6.235901 -4.796202 1.8386528 -4.7343144 -7.1056857 -2.534246 6.1266513 -1.3076499 -1.6204498 9.759896 8.68964 2.5792248 4.2521124 2.8398376 -0.33822626 -4.4744234 -0.85574776 -2.9368281 -2.6719584 -2.7742105 -3.398107 -5.478662 1.6817168 7.1639576 4.422635 0.70930886 -1.3336089 -2.3425448 -0.33967388 2.1132708 0.91218483 3.0072536 -2.794609 5.0088015 -3.032855 -0.32394567 -3.2100613 9.358302 4.9244986 6.5324817 -2.8558319 -3.9479814 1.5210674 0.58838683 -0.4780225 -2.0405726 4.127059 -0.03567961 15.682705 -3.6750748 -0.39304063 -2.3610034 2.7309651 0.08704764 1.4927067 0.39009616 -0.015210494 -0.27993843 -3.9017162 5.4808884 2.98994 -0.09990246 -8.001477 -4.4039907 -0.41251522 3.2196634 1.6185398 -2.299723 4.097466 6.1263394 -6.031703 -2.3248 -8.833207 -2.0740635 7.6164246 -4.875392 2.740683 1.4789454 0.9093355 11.029422 6.6513104 1.9785016 -10.515434 -1.1015524 7.621138 -14.022507 6.8703775 9.332496 -0.11565305 4.843412 11.501943 -3.7694547 -7.8211713 3.88225 9.240443 2.1110857 -2.139749 -3.002244 10.617149 3.7101684 -7.9711637 1.0808513 0.66523117 6.098262 14.085791 -15.313435 -3.751411 7.655259 -11.660049 4.178837 10.701126 -3.711451 -12.1222 3.5021255 -5.880707 3.896739 8.474628 7.140275 8.085862 -7.2790146 -6.046683 -0.46216398 -6.1606913 -7.918406 10.929042 -0.6852245 11.333103 6.59764 -3.4528825 1.3789314 1.3151442 3.6754663 5.0863495 -3.148307 0.60866714 -4.2189302 12.1472435 2.7158966 -13.553377 -8.810032 6.997663 -1.0135247 -8.558032 -0.8837314 7.474836 3.624105 -4.25814 2.6875343 1.3764088 4.599664 6.8534517 5.9078045 -3.0702696 -1.6185285 -5.816411 0.23091684 1.95844 3.9047446 2.3787322 -0.4749173 -4.123888 -8.784207 4.224976 5.1511626 1.6911851 -5.1637187 -0.9387463 -1.2663133 4.229372 3.4495654 -2.6325245 4.8880587 3.3839316 -5.335996 2.1496496 0.715928 -7.9528866 4.1510906 4.3582253 -4.673235 1.849988 -2.972044 -7.3783097 1.4933488 -16.197495 0.5493176 3.3122997 -0.627423 -2.1322818 0.42535666 0.47108743 8.18297 -1.58708 -4.7867846 -1.521671 -0.26638615 4.4330344 1.3563524 -0.71189547 0.36322555 1.3570787 -4.6380258 -0.21641138 -2.8211994 4.741387 -0.45373315 2.9804592 -2.1959012 -4.828643 7.3243566 4.834892 5.7828712 4.07488 0.7883482 -4.7321095 -3.2524617 6.1422257 -9.732312 -2.576282 -6.801799 0.0983801 -6.511306 -4.194622 -0.18979245 -0.4697386 -0.8923283 1.1717331 -1.2106975 4.812142 0.94451183 -0.92133725 -2.5157866 0.5486977 6.4559145 11.765722 3.1979492 -0.038737506 -0.22064626 4.2191653 -1.237725 -7.9759107 -8.810786 -7.1127505 2.760359 11.205353 -1.6582651 4.2668066 0.6726991 9.133557 2.0813816 4.2767205 2.5933797 8.477273 -1.9216313 4.5900574 -8.251313 4.0123925 0.099994145 3.551929 6.935704	2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol is a phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine. It is a member of phenols, an ether, a secondary alcohol, a primary alcohol and a secondary amino compound. It derives from a phenylethanolamine.
90658133	6.464606 21.495632 4.5419064 -6.326632 6.482741 -24.416622 -3.571087 14.726315 3.9125109 14.416963 16.785156 -14.277222 0.41436422 9.364312 6.3448277 -8.292614 8.909806 0.13471948 -34.436638 14.740344 -18.886389 -17.61188 -18.457872 -17.045197 -16.951014 7.2818727 4.362937 19.444136 -7.813587 -14.868727 -0.21404704 -0.7231468 2.965173 16.327578 21.304102 8.884811 3.9322135 19.663507 0.56987774 3.8208885 -11.884261 -0.25988403 -5.2209473 -8.081937 -19.968554 0.82360464 7.730919 0.20852838 -2.5456355 10.165724 21.090525 0.4487811 13.090453 12.122125 18.098888 -5.8910646 2.2934504 -0.65465784 -8.141139 -14.062098 4.598956 -13.55524 11.015553 18.830626 -4.6949935 -0.5253193 5.9006734 1.533041 6.055574 2.2390757 1.3942116 7.2249813 -21.63318 9.023019 -0.5252867 3.6401005 -18.317877 10.9977865 6.2232637 6.354759 -8.571718 -8.827207 -0.13734171 11.092999 2.1018617 -2.8064625 11.692329 5.957303 17.767725 -12.032407 -4.0188947 -1.3161678 9.029219 3.3797052 -6.5770802 -0.55942345 14.257874 -2.4959362 6.4728174 3.3468676 10.75799 8.873411 -12.628461 -1.897081 -2.1000497 -1.5314734 1.5440867 0.04421587 7.904666 22.882524 -18.254683 -4.2129984 -13.946858 -3.862578 12.86921 -2.278066 -4.424436 3.4882817 14.171516 14.630126 18.993856 -1.1968162 -23.665852 -0.3515933 12.8372345 -24.418688 29.637144 16.89263 -4.970162 22.475262 14.651828 -0.23283982 -18.652525 19.820042 27.92159 -0.25886595 8.249939 0.34781158 28.584915 17.565279 -1.7088337 -5.178764 4.8573823 17.056997 28.314579 -24.937428 -7.6609874 27.315313 -24.950718 3.923986 15.491233 -0.08591379 -25.369205 4.6204834 -7.834274 6.005008 19.432278 21.813429 26.099567 -12.914724 -16.140783 2.2263684 -22.436377 -10.277386 9.874563 -10.832972 30.393606 13.429229 -16.330256 -1.3903065 6.856524 13.228879 12.469201 -5.5904703 1.3379761 -5.5736217 26.214535 9.753684 -3.039004 -4.369789 1.5655109 -2.184927 -7.3691096 -1.6841271 16.713963 2.130209 -2.5882924 -5.019714 3.2310944 -0.9380739 15.533905 13.282515 3.9921272 -5.4383264 -3.88187 9.015994 4.180685 -2.88777 -1.6637373 -1.4829993 -7.638474 -10.126171 12.651877 15.525077 3.2403698 2.7330213 2.5717392 -4.7319045 12.2483015 12.640956 3.8304856 5.2371364 1.9787118 1.730215 2.387959 11.587841 -5.615512 6.9238358 13.636567 -2.1460636 -4.467328 -6.6068034 -9.0708065 9.15785 -18.990913 -8.970398 -7.4055724 1.3783555 0.7352637 -1.5113382 0.9691693 12.455676 -6.8353167 -6.1725087 -0.4276735 1.8900704 19.12488 -4.6913495 -5.1446495 -6.544887 5.2684045 0.14303827 -0.96136314 -5.2970934 11.707341 -1.4877445 0.9680429 -8.900702 -4.8241873 0.9534955 15.767441 8.136041 4.8872147 1.1339129 -1.4591031 6.9868093 6.3666472 -20.673378 -7.029312 -3.9959831 -2.3828952 -10.153721 -6.041571 -3.5558577 6.703331 -3.4230592 10.247595 2.070074 10.497938 -6.8798676 -0.89278334 5.3787756 12.663411 -1.9613268 21.17766 7.9532695 -3.73562 -12.533079 1.5876751 1.0759858 0.19233531 -4.803161 -8.613707 1.3439269 13.48135 -8.310594 0.3448227 -7.541855 10.29891 -3.6808536 15.010011 -4.223585 15.731932 -6.132391 3.5337524 -17.28335 -1.9192966 8.822598 6.584909 7.5708747	Cis-3-octenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis-3-octenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a cis-3-octenoyl-CoA(4-).
5146	-1.3272035 2.408969 0.169994 -1.9154558 0.533838 -2.87155 -2.7632186 1.2263188 -1.7581905 1.531491 2.061974 -1.9499105 0.57700765 3.6487434 2.3323038 -0.865493 1.622277 0.39131522 -4.6951485 2.1370616 -1.8306825 -1.6834049 -0.30835938 -3.169834 0.47539207 -0.40140626 -0.033192396 3.2517056 -0.8366996 -1.1680028 -0.42751706 -0.92856944 1.3915919 0.8119376 0.5077406 2.0096092 1.060959 1.325022 -0.47276843 -0.14557484 -1.8620847 0.28639257 1.556902 -1.8424352 -1.3316059 -0.8651581 3.108601 -0.4501541 -0.2985787 2.9165409 2.768098 0.07054235 1.3955721 0.7530588 -1.4046457 -0.21463774 -1.8655492 -1.8087701 -2.2598999 -0.4253471 -1.037437 -0.71113396 0.35060954 0.74780774 -0.17064111 0.7094688 -1.0128081 0.012529917 -1.4394174 1.4847385 0.115294516 1.2925683 -0.2974488 0.39348042 -0.55212516 -1.1358699 -1.5357047 3.4060225 1.8457768 2.1511197 1.0253644 -1.2955458 0.51867396 -0.8602347 -0.72570646 -0.63522184 1.6593869 -1.4289519 3.8644361 -0.7043349 0.004802678 -2.4743993 0.25332668 0.11485855 0.8654224 0.5671038 -0.3801559 1.0910136 -3.4148774 -0.1680713 -0.35628685 -1.476615 -3.0424962 -1.3049616 1.7280703 0.5894522 0.2641466 -1.096892 1.4303416 -0.7673951 -0.9013405 -1.9292808 -1.3249322 -1.7455298 3.0043297 -2.4791088 1.657697 0.22195393 0.070444584 2.8016717 0.61368716 0.5278669 -2.9555566 -0.2908421 2.87758 -2.7060041 0.99380434 2.0093834 -0.049326673 0.9870472 2.179687 0.7825815 -3.4306014 0.29795933 3.5297637 2.4286592 -0.8246095 -2.2863111 2.1091692 2.5650954 -1.912288 0.525778 0.10152432 1.9931067 4.875197 -3.686945 -0.8461723 0.7849277 -3.4399116 1.4056977 4.449751 -2.4432592 -5.9380097 1.2237258 -1.3212776 0.85782826 2.7291756 0.63187593 0.8932371 -3.3370247 -1.2511384 -0.18004723 -1.374967 -1.8290071 2.531596 -0.6843315 5.3996215 1.4354328 -1.0545117 -1.2277896 -0.040683184 0.2452401 3.0580435 -0.8557558 1.054907 -1.5394865 2.3368387 0.4880257 -2.911832 -0.09094852 3.012791 -0.7965715 -3.3297834 -0.6206547 1.8750842 -0.51533854 -2.1245272 0.92186964 -1.0351772 0.3313859 2.7851636 -0.053880546 -0.39748532 -0.4677966 -2.8953228 -0.14408886 1.4136332 -0.5153151 -0.63458323 -0.3224846 0.65182376 -4.4858513 1.4489312 1.842339 0.14612453 -0.39805716 0.26662266 -0.8549969 3.0812075 1.7564263 -0.20322663 3.3305805 0.31107655 -0.2591838 1.31347 -0.13905641 -1.8615195 1.813695 0.7868196 -2.355556 0.85207486 -2.81754 -2.1687434 0.10719578 -3.2251863 -0.4132988 2.3877199 -0.16916847 0.60139275 -1.8786284 1.0996591 3.0441098 0.81418824 -0.47080886 -1.503964 -0.5429653 -1.2945645 0.13814849 0.017689375 -0.7755791 -0.30974197 -2.2743628 -1.4817536 -0.17387736 0.95674974 -0.8311335 0.66116047 -0.27858981 -1.1354572 1.8182847 0.56862944 2.7643354 0.98662 -0.31271666 -1.1099821 -1.0253993 1.2613459 -3.0550954 -0.34608766 -2.21279 -1.2752616 -2.0608912 -2.4087014 1.2253561 -2.3992367 -1.1616249 -0.13841474 0.8037176 0.30656412 1.7557886 1.0971509 -0.2587595 0.11326355 3.653117 4.0961504 -0.7103819 1.5216262 1.9756631 0.67623615 -0.1873306 -2.91345 -3.071385 -2.3550088 2.2607877 2.2096925 -2.1136143 1.9554937 -0.111325115 2.7122478 0.6777799 0.63129884 0.89232343 3.0109718 -0.3374532 1.0453179 -1.8693943 1.3103851 -0.3363756 1.2309252 2.213549	Salicyl alcohol is a hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2. It has a role as a human urinary metabolite. It is an aromatic primary alcohol and a hydroxybenzyl alcohol. It derives from a phenol and a benzyl alcohol.
60606	1.3003966 8.077551 -3.9133983 -3.7788007 -0.7642221 -6.4767804 -8.394224 -0.011490047 -4.416521 0.7992307 5.004545 -4.4562798 0.47072685 7.5284567 1.138295 0.69003826 3.3063235 2.0656383 -5.802077 5.8867264 -4.645184 0.40555155 -1.4044838 -5.779902 -1.3646976 -1.4002438 -1.7889557 8.41659 -1.2156998 -2.2496998 -0.5726341 -1.7496371 3.0399494 4.201558 0.3256617 3.4593325 2.1673605 1.0840781 -1.4267428 0.04284332 -3.606753 0.9133252 3.6085515 -2.430461 -1.3945475 -3.5468457 6.9415617 -6.810182 -1.0782199 -0.4698636 4.8884563 0.23345274 3.5070395 0.874099 -2.0246623 1.550215 -1.6998737 -3.350712 -4.899447 -1.7833047 -1.2964997 -0.9606918 -0.4116996 5.3375325 -1.8776653 2.3751671 -0.96370673 2.0289426 -1.2269073 2.7679129 -0.23827203 6.655669 -1.2196653 -2.022651 -1.2213237 -2.8370538 -4.1674333 6.485872 7.5187125 7.788377 0.14681302 -3.531241 0.15771645 2.5606465 -0.09840171 -4.061356 0.81185293 -1.349317 11.240151 -2.0172222 -2.525733 -6.0489106 -2.071703 3.3685741 -2.2003057 5.173297 -3.1933956 0.5856889 -5.5618315 0.22132763 0.87224215 -6.950939 -5.8512926 -3.6434438 2.9985478 0.6243981 -2.2697265 -4.926757 -0.8406202 3.499724 -1.283273 -6.26677 -4.012223 -1.549023 5.721577 -3.5854926 2.4023821 2.1466198 -0.17008632 3.525521 1.6379713 -3.051916 -4.164178 0.7886562 6.855393 -6.8907847 7.1898704 4.5683985 1.27051 2.726741 4.6629233 -0.22932005 -9.690407 4.7459683 6.796561 1.9078254 -0.7535611 -1.6356361 1.2174482 3.1823885 -3.055737 0.69917524 0.6307957 2.1566856 6.309155 -6.230896 -3.191639 4.311554 -5.3798046 2.3257916 5.203588 -4.3869357 -7.3332133 1.7990978 -0.43317366 -1.0090992 3.624844 0.3097425 0.34878767 -6.4882984 -1.3969834 -1.0155479 -7.2920628 -3.7287562 -1.0620834 -5.569789 11.11235 4.2089906 -2.471575 -2.9973102 -3.1021934 -1.0656213 6.2780156 0.2928944 2.6855028 -3.8916528 2.1850555 1.4400365 -6.033662 -0.57659787 7.340251 1.138842 -4.3116026 -2.5879278 5.354261 -0.24483009 -6.3471236 3.7972515 -1.9084313 1.2646309 9.342357 -0.40160972 2.4648519 -4.113129 -5.2517877 -2.7923164 4.27471 -2.0004964 -1.4761499 -0.4076171 4.6951995 -7.359226 4.0617075 2.150423 3.1631866 2.7350235 1.4224913 -1.4716756 5.2338495 3.4605708 -0.0052828565 4.558058 1.921383 2.2792923 4.4297824 1.9182645 -1.8168112 -0.17005584 -2.41324 -0.7983123 6.622425 -7.811665 -3.7980335 -4.3730125 -6.2952933 -1.0992718 4.30416 -3.5573065 -0.39913437 -2.0497797 4.3236647 6.247369 2.375665 -1.3550617 0.506325 1.7146109 -2.7469945 1.2707558 0.10153913 0.7272753 -0.60062253 -6.9900928 -3.448308 1.3063246 -3.494555 -2.0525675 2.9595711 1.8682976 -4.9820538 1.3001043 2.7384837 6.3837123 4.366513 -2.5723999 -4.747267 -0.36550328 3.7433798 -1.7584512 2.132702 -4.648203 -2.1897368 -1.0843673 -4.7832255 3.10613 -5.723459 -2.7034502 -2.6109273 1.3399634 2.1656485 4.10003 1.1468562 -2.470545 1.0074608 7.7213516 9.398221 -6.8503284 1.7456264 2.7934504 -5.3737597 -2.436047 -9.949881 -4.856139 -6.0839086 5.745171 1.9634213 -2.0875034 3.4741466 -0.52006 1.9370126 -2.135995 2.7148733 1.1657212 5.74659 -4.896967 1.4991027 -5.222275 0.06932384 1.5653994 0.3668127 3.0519807	Clopidogrel is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group, the methylene hydrogen of which is replaced by a methoxycarbonyl group (the S enantiomer). A P2Y12 receptor antagonist, it is used to inhibit blood clots and prevent heart attacks. It has a role as a platelet aggregation inhibitor, an anticoagulant and a P2Y12 receptor antagonist. It is a thienopyridine, a member of monochlorobenzenes and a methyl ester. It derives from a ticlopidine.
135874854	-2.5383399 7.3084164 -2.256044 0.75059694 -1.9141154 -5.907553 -3.3867018 1.5577348 0.53837717 0.05847583 1.8496742 -6.0565853 -1.2465924 5.7847953 -1.1794608 1.2137138 0.5190064 0.826226 -10.994768 3.9905214 -5.980002 -4.6793427 -3.006814 -4.1334653 -3.8261108 1.9088469 0.034960985 1.9381558 -0.2078006 -3.8347902 1.1333306 -2.3588028 2.3388648 6.829787 6.29196 4.097233 -2.1341116 1.5703244 -1.5012442 -2.019717 0.8350719 -0.25077063 -3.6048644 -2.9190319 -3.2967913 0.08445509 1.0285087 4.075208 -0.074237525 4.2380643 3.4099302 -1.2702906 1.4271464 3.4845595 0.8247788 -1.684217 2.8416378 0.08394657 -3.9083614 -2.2046442 -0.31843954 -0.25627968 3.7184114 4.3856754 -3.288908 -1.0317919 2.6346478 6.1094985 -2.1685772 -0.442419 0.79011846 4.2537384 -5.423861 -4.174833 -1.151973 -0.95538986 -3.524187 5.69662 5.406592 4.4046926 -1.6553861 -5.371895 1.6416384 5.2257566 0.5146575 -1.4722087 4.9944606 2.504422 6.018002 -3.0883582 -1.5203159 -3.454939 -0.1112064 1.3789184 -1.914023 6.2081437 -0.13540258 -0.98989165 -2.8167987 0.23350401 1.7273176 -2.522379 -7.060661 -3.07235 6.9458466 -2.8772154 1.2206542 4.070849 -1.4193497 3.7737606 -2.7997797 -4.2563076 -3.575661 -2.8306906 8.369636 -3.947621 0.0033354312 0.833336 4.4955273 5.386727 3.2476838 0.16209273 -10.481485 -2.5863347 5.704018 -2.50462 8.8873825 3.4957309 -1.4150779 5.9079413 4.0199575 0.6405088 -7.9561205 3.7481976 11.849033 -0.574557 1.8868215 -0.86018336 8.288782 6.055051 -0.9021323 -4.476188 1.5676835 7.2615485 7.2365966 -1.1288052 -2.3498147 6.30009 -4.796628 0.71821785 2.0769577 2.2634215 -13.586973 0.35820258 -0.2097306 -2.1037865 10.325598 2.5522387 3.2272527 -6.6223207 -2.0478656 -0.5209847 -7.9400187 -2.134749 2.7619088 -4.315831 8.880799 2.7993038 -0.8530801 -0.575845 -2.760059 0.04566428 4.993379 -5.4596357 0.81610054 -0.7005864 5.3865395 5.553072 0.69294304 1.3692199 -1.4943391 -2.8222659 -2.2183783 -0.48364902 6.5689597 -4.7027397 0.3249732 2.0047407 5.165172 -1.5071588 7.408349 4.3254933 -0.51326483 -2.3964398 -3.0786865 3.21106 2.5373013 -0.9221838 -1.5667012 -1.8104194 2.8959398 -3.3105965 5.1814146 4.0204625 3.14773 2.205326 0.54470336 -3.8927321 2.6054492 1.2650745 4.2862716 5.08139 2.5447767 4.2204747 5.3422937 4.1378174 1.2267308 1.9653306 -1.5941494 -2.058575 1.6400665 -9.550389 -1.8198836 0.062262923 -8.3439245 -4.2778296 0.06726499 -3.735177 -0.5534162 -1.2700298 -1.8782984 3.2123203 -0.5016674 -0.2915278 1.5351118 -1.5777878 3.187804 1.2684542 1.5202824 -1.7786252 2.8981183 -6.5647063 -2.5115848 -0.9264184 2.6689408 -1.7063017 0.7793839 -0.6877988 0.3743774 2.5505545 7.207189 2.2016602 0.5542231 5.2785025 -1.2890375 1.4100517 3.5090334 -7.082041 -0.3675194 -0.9070013 -1.7204255 -3.8593931 -4.781388 2.7580912 -4.57271 0.7858195 2.223541 0.73059493 4.5165496 0.0065851584 2.1373055 1.940316 -3.0610592 0.7373543 6.4718375 1.4789559 2.5459373 -1.7597483 0.10022475 -2.243563 -2.93267 -2.159044 -0.89807475 2.8110857 5.9435368 -4.3951044 -3.2653313 1.7125524 4.945109 -1.8553528 0.9047257 -4.245919 8.303055 -4.58115 -1.1291522 -5.955676 -0.76714605 -1.0393922 0.89495176 1.909246	Tetrahydromonapterin is a tetrahydropterin that is monapterin tetrahydrogenated at positions 5, 6, 7 and 8. It has a role as a cofactor. It is a tetrahydropterin and a member of neopterins.
135423438	-0.44536838 10.502882 -6.676897 -6.550644 0.14079838 -11.306442 -12.43169 5.8340187 -10.084879 5.8894076 9.614208 -12.364749 0.9416555 13.832924 5.941192 -3.2188919 9.302388 2.2457876 -12.883027 9.412646 -8.005497 0.78180104 -3.3309772 -13.005595 1.2279948 -3.1573987 -0.8377347 14.258147 -5.354632 -10.330525 -2.4505324 -1.3433532 2.5186734 8.752958 0.6581665 6.272641 3.9816787 7.279058 -0.5445146 0.3612812 -5.1698265 3.2454126 3.3129492 -5.7636256 -2.5551114 -2.2901628 11.824336 -9.323057 -1.4607791 3.853089 10.955992 -1.5844113 4.7912974 3.3877077 -3.3898613 -1.9162977 -6.5451584 -8.94806 -9.6470175 -0.41878277 1.3848804 -1.8465588 -1.5302992 6.829637 -4.8597336 5.1518884 -3.150367 -0.08301278 -0.8541358 5.1709986 -0.008476511 2.1525223 -5.889949 1.2038257 -4.0567794 -4.2970285 -6.21629 11.450143 13.115878 15.00361 0.115048215 -9.743454 0.091066 4.7382326 -0.15198 -6.069662 3.3766866 -1.0918757 13.650558 -4.42804 -2.9063444 -6.7492557 -2.7450745 3.46511 -1.4017925 5.8315635 -2.9524622 -3.1425767 -9.406927 0.52314603 -4.9066024 -9.383254 -10.931225 -4.8032465 5.235219 2.3713655 1.4493061 -10.365332 -1.3009726 5.7056065 -4.6259365 -5.630691 -10.056211 -3.6849205 14.027687 -7.3056045 6.3123736 4.761275 0.980087 10.532838 2.1600158 -3.659961 -8.035011 -0.6492117 13.631707 -11.775915 11.285031 11.523946 3.032406 6.4614697 10.787611 -0.57526946 -19.059334 9.432191 10.280274 4.4077926 -3.893724 -8.11785 3.7519512 8.437216 -6.571169 -0.8475026 1.0628582 4.8152494 15.602826 -7.5250993 -3.9367096 6.46337 -10.499399 4.653039 13.046505 -7.9991555 -17.326677 2.6951728 -3.85046 -2.4825914 5.6144133 0.9888736 5.2861013 -11.758504 -5.1727753 -2.4965198 -11.397313 -5.3927293 5.960933 -9.377409 20.387894 9.617983 -7.4830546 -5.0420876 -1.3570883 -2.1053972 11.681353 0.6923437 6.063713 -4.573092 7.6221733 3.618829 -12.1002655 -0.15912046 15.045236 -0.4910003 -8.407995 -1.481041 7.930516 -1.8104694 -12.493514 8.627783 -3.6459863 2.3111935 16.20827 -3.9609532 1.8582017 -3.725004 -10.639525 -3.2388027 7.0538535 -0.96877414 -0.8886104 0.2414363 3.0138886 -15.456101 1.6883756 3.0891826 3.3827438 5.0618653 6.5936093 -2.3276145 9.430526 8.321474 -1.5908861 11.679412 5.079918 2.460887 11.454024 2.467526 -2.3888974 2.352062 -3.4213681 -2.8569374 6.011198 -14.1278105 -11.028368 -7.6471467 -13.116237 0.68342817 9.240402 -5.3784933 1.7920452 -4.492269 4.418965 10.812129 1.380452 -4.0537505 -1.3694049 4.3577647 -5.3570533 0.54007006 1.2918508 -1.8641211 2.808154 -9.176745 -8.099702 0.59233654 -7.3654947 -6.8277416 6.434747 2.7334282 -8.96517 5.704147 9.153543 9.957738 9.2855215 -1.243524 -8.990229 2.0153246 6.4339647 -6.845847 2.5352666 -12.869326 -0.7688192 -5.318291 -10.582668 5.51253 -11.186179 -0.32312158 -4.999058 1.5265527 3.3080444 8.428053 0.56154287 -3.5602002 2.3989818 15.132131 17.353313 -11.438745 0.7152312 6.803486 -3.6544793 -3.2352338 -17.246588 -9.854218 -8.708926 10.162099 4.915489 -5.461022 10.064784 -2.1508498 5.768432 -2.968419 3.582734 -0.070800394 14.385544 -6.6566353 2.8451807 -9.269097 3.5202224 2.1478481 3.917942 7.9838767	Nintedanib is a member of the class of oxindoles that is a kinase inhibitor used (in the form of its ethylsulfonate salt) for the treatment of idiopathic pulmonary fibrosis and cancer. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, a vascular endothelial growth factor receptor antagonist, a fibroblast growth factor receptor antagonist and an angiogenesis inhibitor. It is an aromatic ester, a methyl ester, a member of oxindoles, an enamine, an aromatic amine, an aromatic amide and a N-alkylpiperazine. It is a conjugate base of a nintedanib(1+).
70697994	-2.9926975 2.8919485 -2.4205308 -1.0027468 -3.068897 -8.418888 -9.051474 -3.233334 2.1174746 3.7819371 12.905742 -10.757089 -1.0660565 18.682135 8.821443 2.2181094 10.572003 -0.08792183 -17.653477 10.261659 -1.2241939 -8.074785 -1.2182425 -6.0715375 -4.536609 0.7459342 -3.245583 17.042402 -0.02893988 -2.693583 7.451323 -2.546274 5.927811 9.174427 5.5515304 2.1504188 -0.7601726 4.151539 -1.1839536 -6.4510455 -3.8986027 6.603431 -0.09360344 -9.724801 6.1560445 -11.335374 8.417416 -8.81616 3.6732252 9.038687 7.481776 -7.3491435 6.9806585 3.7446375 1.7551036 7.7960463 -5.9250045 0.54217255 -5.586111 -3.638661 -2.7268128 -6.1773086 -6.678939 12.371027 0.8612247 -9.492985 5.0417557 3.9313188 1.8170931 2.0342646 -0.53901833 -0.9611156 -2.680232 2.1985316 0.6679598 -4.198416 -11.593193 16.492266 10.055252 9.630016 -2.9012213 -4.8963428 -1.5065856 2.3116078 2.3879285 -4.872804 -3.4195821 -8.321441 17.459793 -5.8625693 -2.3063977 -5.4765844 -0.100303516 -0.75476915 1.2099358 4.877471 2.4592595 1.8564682 -1.2705357 -3.2470553 3.4461577 -14.35968 -10.358686 -3.3318963 8.044676 7.382776 -2.0955148 -11.691628 0.8839771 4.226969 -5.8073487 -0.76174086 -3.1048393 -1.7862831 13.090095 -5.5210075 -0.77230394 -0.27250808 5.5233693 6.300014 6.988407 3.012641 -3.5799122 -1.1852945 12.286703 -15.76058 11.74848 6.2477617 -10.398838 6.4356256 0.9456462 2.2943718 -12.782403 3.40929 14.6961355 7.702975 1.6962465 0.80443025 6.415901 11.460547 -5.6369867 -2.1053839 -3.9821908 3.651388 7.5884113 -10.395248 -4.1718345 2.5446343 -8.616468 2.7680001 5.085749 -2.4781754 -16.271011 4.639454 -1.6381459 5.694624 9.882498 1.04707 4.4191027 -10.070966 -10.65432 0.070636414 -2.9404776 -4.141553 6.9435816 -5.0531964 15.799402 10.482417 -6.131311 -5.958699 2.7483733 4.9512153 6.082291 -2.6204932 0.37816146 -2.6091285 3.074532 6.6009173 -6.081825 3.2774746 0.67156726 0.77349424 -10.985571 -4.5374093 7.3203664 -3.4521666 -5.9864764 2.611813 2.194569 3.3573978 2.7476425 -1.8126805 2.9424076 -0.46658048 -3.2631805 0.30952722 4.2350216 -5.651648 2.4429886 -0.30296907 6.225978 -2.2214515 5.2243924 7.822549 3.17798 -0.21626651 -2.0560908 -0.52985424 3.2839236 4.3619356 -2.7429042 3.1571476 -2.0116792 -5.84553 3.8300514 3.4267766 2.1304975 5.103027 -0.48282015 -2.0764508 7.990623 -11.487643 -6.5408134 1.0238957 -6.162929 -5.913163 5.524852 -2.2239845 0.31645194 -3.1318836 5.204333 10.067944 1.2402186 -2.5664096 -1.270539 3.1807935 -2.5345876 2.1874995 -4.6761246 -5.6660757 -1.0020406 -5.6483154 -5.456767 0.2216494 1.229783 -1.7097076 3.9310293 -0.06633335 -2.4352877 -2.123706 -0.55423254 5.995508 6.444191 2.3671777 -3.5388873 1.0422206 2.7458982 -9.017062 0.46572602 -3.0495207 -6.025676 -5.736792 -5.559072 4.2268333 -7.9508243 -2.3313336 -2.41811 0.9527285 2.2399383 4.943282 3.314581 -6.8882217 0.52158684 10.98127 14.616346 -3.9931889 5.6650968 6.2095566 1.6267972 -1.4030327 -15.564696 -7.829333 -9.768847 9.335274 8.037421 -8.293741 0.19181597 -1.904362 10.37762 1.2123425 2.3129666 -0.86685055 15.213298 -3.570871 1.7060772 -10.142736 0.022569776 -4.6370945 3.6531224 9.581965	Brugunin A is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, an organic heterotricyclic compound, an oxacycle, a dimethoxybenzene and a member of phenols.
5289145	6.0793824 14.252887 5.4219613 -13.254015 3.060949 -12.922683 -5.8999557 11.411099 -7.753472 7.6259847 13.754499 -14.133933 2.7037263 -5.020039 -2.6640165 -7.2926755 0.39614776 11.348086 -21.335796 1.6695356 -10.9106455 -7.1658545 -0.59642214 -23.117956 -7.635873 12.007241 0.71647745 17.614822 -11.9001045 -11.961594 1.9861227 -9.499609 -4.372135 11.57943 16.608564 11.42097 -7.862997 26.538652 -3.816095 10.862081 -5.5358047 -14.044605 -3.5025077 -8.421799 -20.276968 0.52007025 -3.216696 7.534831 -2.1097412 12.886902 16.300154 7.4857154 11.785108 10.640441 11.091421 -14.305775 2.7697098 -1.7431709 -2.2237465 -8.196805 -2.7710438 -21.32602 4.634418 25.812597 9.22736 1.429932 1.6744639 -4.067413 10.431687 -2.656516 0.07410523 -0.12239179 -11.899919 11.941337 -4.845712 2.2295778 -6.2164836 13.878309 4.1431856 5.155581 -12.932158 -3.487319 0.85501856 12.694688 3.7349312 -0.96683604 9.509446 8.772287 25.503794 -13.113139 4.1880546 9.888698 11.797656 -2.624771 -0.5239771 -0.87177324 6.7236357 -1.7804878 11.987538 12.311105 12.688895 9.205382 -11.276851 -3.0193172 -17.429276 7.4804564 3.101467 1.5802507 6.659128 18.558588 -9.319709 6.7482786 -17.226381 -3.349567 4.3016067 0.42254043 -7.152452 7.221043 12.680426 16.154232 23.108034 6.6311054 -14.8133135 -1.5098655 9.703481 -30.013018 17.450563 23.607573 1.2595389 15.711699 21.654888 -11.188284 -10.245862 10.949517 18.111376 -5.0241766 8.45689 6.512646 28.100374 2.8948176 -13.065711 0.61670935 -0.5947939 9.72441 24.398758 -31.014576 -8.104399 24.038282 -18.212854 3.7451522 7.7386813 1.2127769 -16.903048 5.00146 -9.509274 8.4011965 13.768594 23.537287 31.240635 -4.10119 -21.974342 4.021488 -13.270093 -14.002087 15.418134 0.2061922 16.320707 17.106886 -12.18672 14.587679 10.529704 18.25474 -1.0477567 1.0631442 -6.184871 -1.8560195 29.561916 11.268973 -20.641527 -23.029045 1.3032961 2.4207366 -10.527357 3.2079678 14.417687 8.776791 -2.1682768 1.5323032 10.498308 15.172355 4.8794017 26.787537 -3.275002 -1.8099684 -0.47350633 3.4682593 5.259387 12.285808 6.950859 3.2530184 -14.431203 -2.0888805 8.583064 9.07092 5.873258 -11.955757 1.1268493 -0.20470965 1.3722472 4.590351 -7.553263 -1.7112368 8.744658 -16.598083 -1.1659803 -0.50188035 -11.684038 -2.7885165 21.482855 -6.902037 -7.85749 11.48435 -10.422238 11.543261 -35.579628 3.0221987 -11.4539995 2.7817266 -11.601817 12.656892 3.5061395 6.68545 -10.339236 -10.9494295 2.7881515 0.713609 24.698933 -0.66990733 -11.551589 -1.1992065 -0.98395294 -4.3033113 7.023739 -6.910498 9.408547 5.7585254 2.1116471 -4.840227 -6.114553 15.881219 12.58389 -0.9004054 -1.7934875 1.8046303 4.0204215 -5.702293 12.021019 -17.21642 -12.656029 -6.2627544 4.1933823 -11.781205 -0.06205654 -8.963259 13.176202 -1.3489144 2.2451978 -11.049353 14.995286 -8.690696 -8.686448 -5.2213206 3.2398179 1.5585291 6.514185 26.041468 -8.332119 -12.86326 14.228875 -6.1705112 -7.726717 -1.9341693 -7.7617025 -3.9288538 18.227732 6.220253 3.9441655 -5.3297853 13.235157 9.126981 16.382786 2.664732 14.351744 -3.476509 8.722977 -14.724471 6.700714 0.03936714 8.326398 11.470494	1-hexadecanoyl-2-[(11Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (11Z)-octadec-9-enoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and a hexadecanoic acid.
25127	-0.14714897 4.29118 -2.677334 -2.0998487 0.24299763 -3.8869786 -3.7515187 2.3221703 -4.3095703 3.6483395 4.703237 -3.9357297 1.7171816 3.1406453 2.9927769 -1.7058485 1.8414886 0.13977452 -6.881399 2.5740454 -2.1570613 -1.277865 0.48473772 -3.7143912 -0.105223894 -1.0115272 -1.4207661 3.7235522 -0.25566217 -6.542836 1.0179068 -0.60812736 -1.3136872 3.8398306 2.6571953 2.3758123 -0.20282295 4.049832 0.94840646 0.112441055 -1.7028445 2.6873598 1.1562678 -4.1866164 -1.0473381 -1.0554411 2.7967186 -2.0652099 -0.51729846 2.4437742 4.9925346 -1.6491077 2.581595 1.9183172 0.7846427 -1.3384013 -0.8438095 -3.97547 -2.8716624 0.45840836 -1.4005523 -0.35613856 -0.063190244 3.8149304 -2.1529052 2.7889922 0.4707654 -1.8187151 -0.13204889 1.2374377 -1.1023095 -0.02836293 -2.351581 2.3417807 -1.3011013 -0.50336915 -2.7339885 2.6625168 3.8740814 3.501405 -0.19818535 -1.6694902 -0.11710778 0.90584373 0.8808587 -0.6949081 1.5631467 0.36212555 4.0046678 -1.1736628 -0.20013471 -1.2480983 -0.85238844 1.1092154 1.0776724 0.7100154 0.68096846 -0.83061546 -0.09990764 -1.0632256 -2.4964547 -3.0384972 -1.5184171 -0.68705493 0.025430433 1.5581528 0.33144462 -4.2817025 -0.77140486 1.9760404 -3.275382 -1.8792795 -4.7749434 -2.6117878 3.297782 -0.300175 2.1133225 3.6663327 -0.831812 2.583182 1.8154372 -1.2515268 -1.4847007 -0.5863345 4.097788 -5.32317 3.8934214 4.492222 1.6778953 2.681662 5.1199064 0.16939746 -6.4744487 3.6230888 2.730601 2.6592112 -0.99312687 -1.9849187 1.8857497 2.0341916 -2.290843 0.5292281 -1.4348599 -0.1074267 4.788746 -4.0573936 0.22909087 1.3368903 -3.607809 1.8859149 3.9807138 -3.177014 -6.1945777 2.594062 -0.9982924 -1.8297535 1.6820748 -0.06859717 3.121464 -4.304493 -1.9441347 -0.66433406 -3.7382317 -0.6301678 2.8112097 -1.7016646 7.0098596 5.3129478 -3.7654893 0.5015685 2.4654539 1.6867454 2.9109018 3.0763352 1.8538784 -2.7062023 4.318565 2.10184 -5.1940875 -0.9154233 3.9500391 -0.09103805 -4.248139 -0.12323941 1.9434665 -0.34604806 -4.701452 2.9436839 -1.9933355 0.08677827 3.8607306 0.17761679 0.5072135 -0.040000632 -0.73931754 -2.5337598 3.110314 0.38527074 -0.38638693 1.6105163 0.39781052 -4.984967 -0.07263233 1.0379764 1.1529838 0.9845465 1.9063284 0.20598541 2.6559784 2.6751103 -1.9411435 3.803276 3.5605886 -0.33358127 3.5338066 2.3354526 -1.2905693 2.0607147 1.2543201 -0.901106 0.30874684 -3.5775685 -4.7178397 -0.055320114 -4.3731613 0.81721014 2.1980236 0.1063591 0.7253757 -1.4764385 3.0026846 4.935277 -0.3961761 -2.1281316 -0.6207124 2.6260266 -1.3927703 -0.93721837 -0.081931874 -1.1576875 -0.06506924 -0.4268359 -0.0064133704 0.80076873 -3.318176 -1.8052801 2.7017097 0.7489774 -3.1626852 2.0158477 2.6578279 1.8472131 2.2662032 -0.07229428 -1.3979315 -0.035826683 1.6835027 -1.7029943 0.54998046 -3.4045525 0.34588596 0.12276238 -3.4563465 0.17576188 -2.2402248 0.5049397 -0.6596854 0.35002148 1.537306 3.566365 0.046323657 -1.9637488 1.6199186 4.307389 5.421587 -3.475299 -0.03594877 2.526777 1.7538275 -1.2626386 -5.2378197 -3.6166985 -1.4838675 4.929697 0.83018124 -0.19431669 4.7752576 -2.6928468 1.8682976 0.7205801 1.7754605 1.2567344 4.3170347 -1.692731 1.3020089 -4.0957885 1.8197938 1.4807304 1.579268 2.81611	Parbenate is a benzoate ester that is ethyl benzoate substituted by a dimethylamino group at position 4. It is a benzoate ester, a tertiary amino compound and an ethyl ester.
91819842	8.104358 20.046947 5.792511 -8.562388 4.3632536 -24.488491 -5.001629 14.926628 4.853434 12.80428 18.22448 -13.535208 -0.8474343 8.955591 6.370314 -10.792871 5.3317614 -1.8954568 -31.406082 13.013324 -21.833485 -17.994158 -18.686012 -15.952185 -18.445745 6.5470214 5.2653246 18.727219 -8.496316 -15.441042 -0.8268044 -2.5116565 1.1772785 16.013916 21.265709 8.698702 4.8707457 16.216064 -0.6093957 4.7082453 -12.329772 0.046743438 -4.351552 -8.438983 -16.483345 1.2171742 8.822405 -1.2094158 -3.9113674 6.676669 23.105278 -1.574016 12.525935 9.959924 17.649973 -4.917869 3.027581 -1.5638835 -8.977744 -12.514681 5.426748 -11.060174 9.073344 12.941212 -3.9850452 -0.2116262 9.02631 3.0318625 5.2174687 -0.08643585 1.1547716 9.115698 -20.8953 5.576956 -2.9810953 2.068405 -20.680445 7.612825 6.7675176 7.6108785 -8.382607 -10.004488 -1.7460186 8.137471 2.7143853 -3.547101 10.477673 7.410699 16.117285 -8.682261 -5.081765 -1.851383 5.723281 3.2416792 -8.468149 1.6814829 14.501848 -1.1678855 3.6932917 3.0557542 9.997981 7.019529 -9.794729 -1.4607008 -2.080983 -3.5703337 -0.22264768 -2.764741 6.9767733 20.62698 -18.638689 -6.9322963 -13.3008175 -3.3410482 15.332276 0.10096823 -3.9682887 1.0402255 13.5034075 13.259317 19.223955 -3.7286506 -22.408241 0.38178372 12.029198 -23.877958 29.324911 16.179577 -2.8714325 19.40457 12.793421 -0.7403997 -18.079012 17.388714 22.998087 1.4825306 7.5661087 -0.678992 26.095526 15.242596 0.35112238 -6.157491 3.5485568 16.083323 25.418365 -23.11534 -4.563723 25.3338 -21.028965 1.4460166 13.068536 0.38884214 -22.900114 2.0605617 -4.1525097 2.653289 15.008655 19.675755 21.130514 -11.427063 -12.254968 3.8103101 -18.204666 -11.355963 8.742634 -11.8107395 25.966486 11.746885 -17.895777 -1.8313754 5.4829044 13.70818 9.844847 -6.5550027 0.58943105 -7.6772313 22.341272 9.954384 1.3248928 -6.2741737 2.1862845 -0.6328583 -7.694561 -3.0492494 10.982871 0.16828817 -3.943716 -2.3890042 2.619863 0.08549902 14.797117 12.676212 3.141828 -4.1235194 -6.1234503 4.1104894 4.027689 -4.557167 -2.43298 -1.4436682 -7.8231697 -9.7252865 10.681487 17.363525 1.7874643 4.379721 3.4943945 -3.941317 14.28952 11.898499 2.5260677 2.3304732 -0.22360678 4.0529456 -0.9316206 10.860445 -2.9735577 7.060644 11.86606 0.64659506 -2.1335387 -8.265634 -9.151343 6.6489134 -15.630489 -9.458554 -3.781808 0.045902133 0.9979202 -1.3362721 -0.93986166 14.206305 -5.068442 -7.290405 3.06664 0.28956148 16.885578 -6.132363 -1.979263 -5.7612953 6.6113653 0.7066859 -0.6490083 -7.698348 12.572487 -0.19202103 1.8118742 -5.801009 -3.6170437 -1.1786886 13.686391 8.007907 6.5386167 0.17943077 -2.6826596 7.3898463 5.471093 -17.680927 -4.116547 -3.62506 -0.46997815 -7.1983805 -3.8352697 -2.9582477 6.2392197 -2.2830327 7.404911 5.1792974 9.226366 -6.3548183 0.3741387 5.313116 13.928467 -0.15815817 21.996258 4.069372 1.503505 -10.947035 0.3148045 3.2498078 1.2323654 -5.280017 -9.716437 2.483004 13.537102 -7.8428698 -1.5230281 -7.4315495 7.65551 -4.3515077 16.541965 1.3402385 14.31516 -7.895838 2.7992268 -16.566961 -4.883842 9.32838 5.080645 6.7696295	4-methylpent-2-enoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 4-methylpent-2-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a 4-methylpent-2-enoyl-CoA.
13539	0.5615016 2.7932706 0.07712492 -2.3738346 -2.7545464 -2.5794132 -2.080701 0.5263014 -0.675765 2.4569712 1.9957067 -1.450471 1.0704095 0.645095 -0.6308497 -0.1206093 1.3542866 -1.3515601 -4.0219703 0.80045956 -1.6773039 -2.3636327 -2.005033 -3.2840803 -2.9178252 -1.4793452 1.2440298 4.511075 -1.107904 -1.8143312 0.2918106 -1.5177503 -1.9762601 1.7172767 2.8695211 1.4007695 -0.8713 2.7066627 -0.04399581 0.98139197 -0.124691226 0.76587665 -0.21928102 -1.4888147 -1.2883432 -1.5000527 -0.21963617 0.4971386 0.050435364 2.6528368 3.671372 -0.19306672 1.5095314 1.5506701 2.409368 0.28837305 0.9566898 0.8770076 -0.010180682 -1.2940537 -0.4943727 -2.706378 0.7075167 4.5892696 -1.0159571 1.8054522 2.3998995 -1.0131581 2.3016884 1.1473618 1.1527991 2.9038062 -3.7082493 0.51257145 -1.5958434 -0.52343607 -4.519453 2.1076643 1.2847912 2.4455042 -3.2429512 -0.32833415 -0.42489454 2.4554718 1.8875664 -2.3025465 0.9008599 1.1092252 4.5814486 -0.64318895 -1.3065273 0.47778055 0.5870676 2.174411 -0.9518042 0.716544 1.8936051 -0.9885091 0.27002952 0.27755505 2.9925652 -1.0191939 -2.2890053 -1.747614 -1.7749065 -0.44380307 -2.0050101 -0.34492195 -0.5566996 2.0572348 -0.14338303 -2.2610233 -3.4380393 0.26550114 -0.22796625 -0.6215314 -1.2973295 1.4872404 1.5708677 1.6727564 0.6541463 0.51573074 -0.4637313 -0.76903653 0.18501973 -3.3591003 3.2052174 2.8508174 -0.6082833 1.442681 2.3925192 -0.48414308 -4.172632 2.557895 2.7586277 0.21729149 -1.1260123 1.6321068 5.8109603 1.1555122 -2.312355 -0.9642977 -1.8378745 2.2752879 3.533579 -6.5182242 -0.34501866 1.9012313 -2.803605 0.888988 -0.953666 -0.017771067 -3.7161784 2.4996793 2.0466251 -0.10303055 1.6281866 4.136018 3.8431218 -1.6875906 -3.8302894 1.3601979 -0.13014224 -3.5184636 -0.50446403 -0.59073406 3.2856054 2.4127727 -2.629269 1.5090822 0.2445482 3.256755 0.17917648 0.6076597 -1.0863731 -1.1562929 4.4869113 3.4552972 -1.4243572 -2.6132574 0.9488703 0.2086854 -2.414818 0.4125097 2.1203215 0.19561265 -3.2364123 1.0780334 1.2076151 1.6485033 1.866094 3.5896096 1.1659603 -1.3191891 0.5690933 -0.46600544 3.0950325 1.2947856 1.2594231 1.1628373 -2.1404247 -0.06312701 1.0071682 2.6020396 -0.80919284 -1.1622814 1.3088712 -0.24925809 1.3642843 1.2647693 0.31644976 -0.60518396 -0.38742834 -1.7041097 0.19328527 1.4800833 -1.1080649 -0.7595569 3.6858077 0.8664425 -0.12122597 3.1055498 -1.6024402 2.5525901 -5.1132684 1.2147635 -1.2531872 2.3327389 -1.9686047 2.160779 1.136484 1.6924952 -0.6209103 -3.0104442 2.100895 0.4753784 1.8023397 -0.9289035 -2.3346772 -2.0655673 0.22802934 2.2048335 1.6213992 -1.9248116 1.0318855 -0.4019259 -1.1170352 -0.06140034 -1.1302966 0.25494048 1.3753221 1.2745466 -0.23272705 0.24424413 0.42599887 -0.5508331 1.3288207 -1.9038751 0.49398232 1.0486594 0.34488857 -1.6077971 -0.7771495 -2.714434 -0.23168671 1.3368702 1.0520314 0.33709937 1.4051625 -1.8631775 -1.4291613 -0.7990335 0.23069224 1.424964 2.2220602 0.4442076 -0.79713726 -0.16669549 0.95132256 -0.32176346 -3.7660127 0.742715 -1.3539852 0.6987519 1.7677538 -0.603892 -0.7022276 -0.62758625 1.8655161 0.9876796 3.4762237 0.662607 3.7806933 -1.614812 -0.18682308 -3.9070642 -0.15910943 0.24296062 0.819478 2.1709871	2-hydroxypropyl methacrylate is an enoate ester that is the 1-methacryloyl derivative of propane-1,2-diol. It has a role as a polymerisation monomer. It derives from a propane-1,2-diol and a methacrylic acid.
101543	-0.7066569 7.884265 -0.47379422 0.96135163 1.3274984 -12.283764 -0.15372892 4.9379635 6.9175944 1.7273635 2.8480353 -5.8898373 -3.366444 9.74822 0.88568956 -1.9292554 3.244494 -0.9804026 -15.228852 8.249253 -6.0433507 -6.975729 -8.153069 -3.2739427 -5.135944 -0.74925005 -0.7386916 4.780364 -1.211291 -4.669361 -0.10618742 -0.2715313 3.3047967 4.1905746 9.102123 1.9076114 1.179657 4.558297 -0.3883677 -2.0857282 -3.944184 3.4026556 -1.2114186 -2.3402622 -5.5029407 -0.049294002 1.9871058 2.285142 -0.05127883 5.303287 7.416319 -1.5298048 3.7689526 3.1671872 5.389966 -2.6433265 -2.3327518 -1.5970032 -4.8017807 -2.4526656 0.88211644 -2.3750315 3.0744824 4.69299 -3.6781433 1.650532 0.7044692 3.5116835 1.9722466 -1.7741032 1.4523957 3.339938 -5.7978363 3.0372195 -0.6605802 -1.618854 -8.259945 6.993282 1.4637381 3.3750741 -2.057298 -6.1194863 0.44276714 1.9363339 -0.9890567 -1.1395118 7.2138505 3.1371326 5.6082582 -4.5717826 -1.3891845 -2.1904125 1.8472141 1.196827 -2.610608 -1.0575496 4.9100547 -0.62905675 0.10972057 -1.208696 2.1377573 1.8718932 -9.28344 -1.4711305 4.6867595 -0.4670219 2.4581385 -0.3387354 1.3584806 5.8952193 -5.3880434 -2.1109147 -0.5264872 -1.4215521 8.362275 -3.4546304 -0.32879108 -0.3488293 6.232686 5.4724402 6.3825564 0.033870272 -12.171442 -2.0819688 5.2191987 -8.232034 10.80615 5.720672 -1.9639976 7.205164 3.2370324 2.458375 -8.316362 8.598093 14.640351 1.9722775 6.1855583 -0.21646833 8.871258 9.560452 -0.30429745 -1.401382 3.0491123 4.5871463 14.1101675 -3.6225617 -3.31978 11.004753 -7.7995296 1.2631935 8.379047 1.0482926 -12.447933 -0.44500223 -1.1425914 3.469788 11.1097355 5.8175836 9.033138 -5.014784 -6.085576 0.29527563 -10.688983 -2.347729 2.977271 -5.5419216 17.202394 3.4103303 -6.6848307 -2.1010509 3.9522393 3.8103344 6.9002323 -4.0357995 0.17762023 -1.94625 8.529887 3.3740063 2.0061808 3.300947 -2.6262395 0.06647164 -4.805616 -1.0466634 4.6987443 -3.5225325 0.24491823 -3.0692604 1.0530242 -3.8723433 7.340051 2.4086835 2.7504332 0.019838769 -2.5511985 5.2389593 2.6665757 -2.0152068 -3.240239 -0.34383464 -1.6254311 -4.738337 4.709202 6.628155 4.830697 3.2028077 0.82676315 -2.71061 3.7198734 5.8080797 3.0176246 1.0395772 -2.6134462 1.7906382 -0.18288773 3.7661514 -0.756852 3.2606373 2.6276405 -3.7875855 -3.2300677 -7.528289 -2.6655889 2.628545 -4.0292697 -6.2308617 -3.8316133 -1.2181482 1.3305551 -2.9764063 0.50251204 3.9107919 0.721335 2.7334557 -4.324372 -2.0030854 6.207868 -0.43846637 -4.4361553 -2.920305 0.8774819 -4.092365 -3.9738455 -1.0693154 4.7522116 -0.95905334 1.2523557 -3.104077 -1.2301394 -1.2836418 5.276453 3.5285892 -0.30646783 1.7042128 1.2006048 4.9179745 -0.16128202 -9.458704 -3.5742695 1.1211907 -3.7022693 -2.8941526 -1.7195174 1.3583984 -0.8375876 -3.21323 2.79931 0.6042424 1.8912091 -1.1580607 1.8964454 1.8230925 1.9373736 -1.4528041 9.424393 6.1545978 1.1583391 -4.9196396 0.45739585 1.9066737 0.44153112 -5.148263 -3.3270721 0.9510986 4.592008 -6.651959 -2.0505435 -3.821592 5.5388937 0.5213299 0.6696254 -3.768981 10.231658 -3.1463943 1.2797824 -5.9565916 -2.4980474 -0.7389548 2.980683 3.5347342	3'-UMP is a pyrimidine ribonucleoside 3'-monophosphate having uracil as the nucleobase. It has a role as an Escherichia coli metabolite. It is a pyrimidine ribonucleoside 3'-monophosphate and a uridine phosphate. It is a conjugate acid of a 3'-UMP(2-).
24798717	1.4004225 3.3299632 0.5589766 -5.6275253 -0.29498374 -5.193402 -1.8856928 3.5591183 -4.971568 2.0469031 4.7768235 -9.108686 0.8891368 -1.335351 -1.8032132 -2.5437002 -2.1939716 2.4848666 -8.045821 0.7219069 -5.835523 -4.190767 -0.12653497 -10.104524 -2.837537 5.478225 0.7256472 6.3706822 -4.402852 -4.2950716 0.93233085 -4.2513494 -1.0837345 5.5276337 5.239653 5.4044538 -4.4127584 9.364119 -2.1029134 6.8691783 -2.4160538 -5.881466 -1.3911322 -2.157533 -7.5261016 -0.39625543 -1.6197917 2.4107063 -0.85176575 6.217859 5.6154814 3.0806894 2.7947989 4.582746 4.1396585 -4.1418595 1.9305624 -0.1332042 0.68404937 -2.6422195 -2.225452 -9.232717 2.1467676 10.603424 3.4549081 1.1033962 1.1071992 0.025068462 1.2915759 -1.0935433 0.0020359904 0.21446607 -4.292952 3.2206993 -1.8887022 -0.35987866 -1.4914491 4.1177225 0.7403706 2.2690685 -5.763499 -1.4399642 0.1250506 6.112808 2.1481776 -2.4049032 2.3195052 2.6053526 10.047574 -3.528282 1.5498209 3.2720196 3.0337322 -0.14945284 0.75250125 1.683905 0.46537063 0.46143085 1.9093275 5.2616687 4.327457 2.997292 -4.1169953 -1.6293718 -5.3060656 2.740316 -0.85116893 2.7929409 1.2671171 6.5504107 -3.3767023 1.7703944 -6.381422 -1.0272046 0.88282156 -1.2554927 -0.518811 4.316698 4.82897 7.188546 7.2670712 3.6345048 -5.8436737 -0.6217909 2.1559174 -9.331546 6.1500273 9.0554 -0.02968964 2.9250503 9.37476 -4.0588803 -4.38313 3.2647374 5.3829994 -1.9704047 2.3996575 2.4539056 11.514023 -1.740285 -5.730182 0.7163489 -0.3992668 4.3601656 8.738438 -12.100398 -4.0671763 6.669709 -4.5339084 1.3015375 1.0806835 -0.69603896 -6.493004 2.8890958 -2.450962 2.2552738 5.2421985 7.376393 9.716556 -0.33416796 -7.0929317 1.913966 -3.4890196 -6.3855577 4.6261873 0.3677078 6.080017 6.4580493 -3.432905 4.493751 1.6314696 7.8707285 -0.7483863 1.1040297 -2.924267 -0.9872936 11.1744175 5.975083 -10.27751 -11.749215 1.6911982 0.21103059 -4.868213 2.0022445 6.136952 3.4899952 -2.270585 0.7979548 4.8574853 7.459567 2.5871663 9.54704 -1.4568671 -1.926011 0.06526098 0.95289004 1.3282961 4.9949746 3.3760922 0.2005045 -4.6567736 0.37584585 2.7409432 3.147517 1.0544112 -5.841055 1.3400364 0.5332717 1.539898 1.1611447 -1.2884936 -1.3249744 3.337961 -5.083666 0.9554991 0.20537211 -6.4787693 -1.1250699 6.6607876 -2.9167578 -3.047248 3.5712266 -3.8589525 3.8399465 -14.300154 1.4969431 -4.139709 1.3057634 -5.833568 6.397684 0.7856928 2.6898155 -4.8966064 -3.421779 2.0208447 -0.33478144 7.175203 -0.011170968 -3.3774228 0.30753642 -1.7745484 -1.4431018 3.0856183 -1.1828219 3.1458817 1.4245641 0.87821436 -2.714511 -4.031353 4.221618 5.107979 -0.021995068 -1.734357 3.0965657 0.23315504 -2.1717021 4.2074323 -4.5924807 -4.135727 -1.3125696 1.1775839 -4.428847 -1.2115797 -2.8651748 3.2896433 1.1553837 1.9894819 -4.683714 6.0762725 -3.3851714 -2.6582694 -3.8622208 -0.06394262 2.1025748 2.5268073 6.898903 -2.681015 -3.0707486 4.341805 -3.6256166 -4.720744 -0.53109723 -1.6986848 -0.325671 7.643567 2.5204298 0.51346517 0.22209758 4.7390404 3.8990555 7.227679 0.97499233 5.3478513 -2.976135 0.4918025 -7.400112 2.4735496 -0.644004 3.8602633 4.134689	2-hydroxy-3-methylhexadecanoic acid is a branched, alpha-hydroxy fatty acid comprising a C16 chain carrying a methyl branch at position 3. It is a long-chain fatty acid, a 2-hydroxy fatty acid and a branched-chain fatty acid. It derives from a hexadecanoic acid.
24586	0.0065695345 -0.05758877 -0.14794865 -0.061019182 -0.06649205 -3.4872603 -0.9708159 1.4276372 0.4716325 1.7123746 3.346324 -1.8520651 -1.6149216 0.8678255 1.6417022 -2.7523239 -1.2957394 -0.66914845 -3.0400798 1.2206007 -3.42585 -1.2386962 -0.7842043 -0.659297 -0.0942755 -0.94451636 0.07898493 0.25416487 -2.9390545 -0.2991014 -1.93288 -1.2673593 -0.51670206 1.9860221 0.16071665 0.9849972 -1.224353 1.2831422 -0.98989296 -0.33572695 -0.5399553 -0.8232354 0.96739167 1.5432497 -1.1582763 0.9101712 2.5955968 -1.4700602 -2.5831172 1.1949688 1.6489486 0.5035989 2.5881393 2.161676 -0.6529852 1.8811156 -1.8560145 0.32172763 -1.5888528 -0.99726045 2.0617008 0.054930042 -0.6138563 -1.3981113 -1.8009573 0.43766177 1.3471148 1.1063482 0.49403235 0.02238974 1.1444656 -1.5163615 -0.38657388 -0.89888227 -1.4515887 -2.1062212 -1.8721471 1.448332 2.7720137 2.3358822 0.97035265 -1.9565957 -2.0353847 0.52398056 -0.2835457 -0.6854237 -1.8550007 2.154327 1.432631 1.303209 0.19058204 0.09527914 -2.9224763 0.7653913 -0.9733302 1.1707475 3.9704022 -1.1612306 -0.8076958 1.5054039 -1.9418685 0.468207 -2.219417 1.1039709 0.03490188 -0.45786428 -0.97659016 -1.6378729 1.2964064 -0.10419431 -4.8772383 0.4910087 1.4307455 -0.9232999 1.8954542 1.2015119 0.4138288 -0.7905622 -0.90015066 3.0978708 2.906258 -0.7532304 -2.604815 -2.6507623 0.94278884 -0.17364529 2.1052887 -0.8800881 0.9269576 1.0093518 0.4337963 -0.98579377 0.24377443 0.99466074 -0.07486621 -0.2834053 3.8365903 -1.6243719 0.8556507 0.934046 -1.7035615 -0.158932 0.030204982 -0.2943985 3.2600517 0.9342476 -1.3234684 2.23551 1.0240986 -0.8354421 1.437397 -1.7559614 0.83928657 -2.3946464 0.455603 0.36211812 1.0956523 -0.99126804 -0.1090028 1.1866566 0.04373391 0.35226488 -2.1613877 1.7668815 0.83552927 -1.9915564 1.133623 -0.33152598 -2.1688242 -0.5256162 2.4658885 1.13558 1.4494535 -0.34029981 -0.047673553 0.6553405 2.6521287 3.2939105 0.8571425 -0.7108026 -0.39088932 3.2846308 -1.1379081 -0.22969866 -0.18862736 0.83326316 0.13264352 1.2723652 1.3905417 0.49110413 1.9613363 2.9568737 1.3008931 1.632262 -2.3216016 -1.5152941 2.4270782 0.3322359 -1.0823609 -0.6026939 -1.8377815 -3.7470126 3.1297598 3.450781 0.48758435 1.07285 0.04233247 0.89239955 1.643354 3.004168 -2.401371 0.15505242 -1.3630385 0.80929714 1.1012697 -0.8793968 0.47409832 -1.1921909 -1.6180925 -0.16006838 -1.110966 -1.1040246 -1.7424517 0.8295513 0.07075512 -2.9237072 1.2919369 0.64505404 1.1183028 0.08830011 0.049351584 2.7188263 -0.07885828 1.9230945 0.3310021 -0.24949348 0.95509356 -0.20664692 -0.6911109 -0.72571707 1.286633 -1.5470849 -1.0848843 0.060161535 -0.29899377 0.7955706 2.9029226 -0.22386837 -0.67352057 -0.28732997 -0.20748387 1.4961534 1.1754234 0.11798287 -2.1611981 -0.20149487 0.009555023 -1.4116217 1.1404904 -0.72878766 1.267228 -0.8184589 1.434844 1.194408 -0.24856813 -1.6010908 -0.38999832 1.863216 0.53431785 2.148899 1.2512834 -0.71302867 1.0706875 4.0656867 3.095303 -0.24696073 2.265493 -0.7817239 1.0660436 -1.0228902 -1.3656726 -1.4205003 -2.2889967 1.4900239 4.358502 -2.8633933 2.009181 -0.47126755 2.3920193 0.9367195 4.6039753 -1.2700124 2.36425 -1.0013566 -0.3321058 -1.3340583 -1.4065286 0.7255279 3.1669369 0.63038826	Nickel sulfate is a metal sulfate having nickel(2+) as the metal ion. It has a role as an allergen. It contains a nickel(2+).
17513	-1.0366167 5.491422 -0.43557757 -1.5953918 1.9663574 -11.304033 -3.545554 3.195276 4.9852605 2.7596667 1.7441294 -7.8905563 -3.8028724 4.408482 1.2765119 -3.006325 3.2001846 -3.5863085 -14.9383 5.2387123 -3.0307636 -5.9045825 -7.5655932 -3.0757797 -3.509531 0.6088569 -0.93928814 3.124326 -0.06525189 -5.6362348 1.812004 0.009763788 2.7982662 4.147366 8.054943 0.035504743 -1.7701533 4.1749587 3.2748325 -0.43837014 -6.2647696 2.0828059 -1.1999165 -0.5789419 -4.5121155 0.46371415 0.13160048 2.0498688 -0.7767178 6.6975937 4.508812 -1.7351426 3.85121 2.314277 4.943594 -0.2668401 -1.8661236 -0.765207 -3.5346766 -3.3830333 1.4985076 -3.220493 2.115854 1.5251231 -5.0200944 1.3815799 2.2947466 3.518868 -2.0442343 0.527955 1.996997 2.0363994 -5.841617 0.64755535 -1.7870524 -1.3859298 -5.5383863 4.853418 1.352827 4.566407 -3.0198603 -4.4242115 -2.1338973 4.0608487 1.7998769 -0.68054813 4.714307 2.2005322 3.3133924 -3.3383133 -2.2945104 -1.3632331 0.0062173232 0.6464459 -1.7528354 -1.9760023 2.4596424 0.29816437 -1.7708715 -1.121322 3.077903 -0.11474553 -7.244075 0.55130345 4.585582 -0.04825708 3.1795168 0.8113949 0.046659976 3.1772184 -2.8216982 0.919147 0.025649853 -1.7609293 8.90968 -4.1566133 0.47231227 1.8998632 6.2569895 5.530035 5.134813 -1.4356631 -7.9373946 0.0055423677 3.0898423 -7.2182164 10.177277 4.7083807 -3.1185117 4.582388 2.7589056 1.9428966 -6.2379236 8.467464 12.075386 2.1639185 2.327024 -0.2909554 8.752281 7.226591 -0.160656 -2.1015267 3.3210204 2.907617 10.58403 -3.6710594 -4.3885584 9.58092 -8.324268 0.89910877 7.0580187 0.6339047 -8.060973 0.452852 -1.2306644 2.408234 9.684317 4.9719033 7.3360095 -3.9977894 -6.6219807 -1.7726696 -6.0448937 -2.5004141 2.937851 -5.357708 16.299547 4.2325025 -3.8014832 -2.031774 0.82590365 1.3772486 7.1057262 -2.6868567 1.4041958 -0.85476846 4.4918027 2.9454076 0.5436718 0.4363354 -2.0702994 -0.8460408 -3.1550264 -2.7762425 3.8565114 -2.5537024 -0.29704684 -3.4691246 0.9611957 -1.743121 7.679851 0.3198606 0.34608698 1.6779464 -3.053185 3.697608 -0.04618916 -1.9059539 0.6308879 -0.09995025 0.38459465 -3.5505311 1.744838 5.6673765 1.6473919 0.38367873 1.3624729 -2.2391622 3.3313837 4.1616416 1.5810577 2.2160761 -1.9760133 1.8565704 -0.18093088 5.575041 0.42625588 2.5141532 1.0280476 -2.4881375 -0.45296136 -6.814209 -3.1923661 2.6461592 -4.198258 -3.6642995 -3.6048212 -3.4907365 1.5546966 -1.0483177 -0.23431633 2.805477 -0.57619333 1.1897753 -1.9785213 1.855738 6.4404783 -0.5063404 -2.5427516 -2.3904378 0.011108696 -3.1583805 -3.9787533 0.82750654 2.3972826 -1.2403831 2.1756015 -2.21311 -1.4045594 -1.3863611 4.8274946 3.0026543 -0.50376856 2.2464168 2.3921752 6.239309 0.4304989 -8.940424 -2.5306523 -1.8802942 -2.6061404 -3.7657669 -0.1533024 1.5971955 0.43881017 -1.7926636 2.8796408 4.557329 2.4616091 0.5841715 -0.1775547 1.9803102 3.282019 1.203779 8.22533 3.2480617 1.959363 -2.3476768 0.056049347 2.3354585 0.49092525 -3.693646 0.2530633 -0.58038807 3.6544204 -5.3808045 -1.6370255 -3.2176716 3.630575 -1.6019044 3.089909 -2.0896354 7.3449535 -1.8448161 2.146465 -6.9851336 0.242049 0.50618863 1.2548299 2.7700484	Acadesine is a 1-ribosylimidazolecarboxamide in which the carboxamide group is situated at position 4 of the imidazole ring, which is further substituted at position 5 by an amino group. A purine nucleoside analogue and activator of AMP-activated protein kinase, it is is used for the treatment of acute lymphoblastic leukemia and is reported to have cardioprotective effects. It has a role as a platelet aggregation inhibitor and an antineoplastic agent. It is an aminoimidazole, a nucleoside analogue and a 1-ribosylimidazolecarboxamide.
5281245	10.432059 9.619969 2.634913 -15.838175 -10.482415 -12.430966 -14.471073 3.2629688 -13.7892885 18.020136 25.915392 -10.10941 17.57697 6.6548533 10.418396 -14.824185 13.947334 0.21735813 -24.143482 -0.7011275 2.4290736 -10.925723 -6.825065 -16.61013 -14.460022 -1.2324218 16.020798 31.955238 -7.970851 -16.233093 -4.687498 1.4162774 -3.076086 4.1750684 25.71346 10.948304 5.065444 1.9504457 7.1238294 2.8311977 11.443669 -3.2253618 0.52690196 -8.613421 -4.225742 10.783686 -2.5246973 -0.9934936 -1.7638662 -2.1516516 15.088736 1.3544089 4.6700664 10.225023 3.1311898 -2.6004472 -8.5265665 1.4140905 2.978765 -11.211856 11.123634 -4.5549355 -1.3168802 15.747488 -6.1432395 7.868929 6.369469 -1.3317807 13.308925 -11.6325035 16.493689 2.600759 -23.512814 -0.041389473 -8.7295265 -1.4529452 -18.454294 10.396786 8.820162 3.8680024 -9.500987 1.7259533 -3.1452925 17.509079 2.663896 -2.2693288 -8.454899 -9.108008 12.02888 -3.0091913 1.2564527 3.12435 15.014184 4.9402614 -2.4259822 -0.134252 4.0369024 -1.7684218 -2.4180403 -1.1416044 10.1999855 -5.123364 -10.748427 -4.8168736 -6.1981072 10.767109 -4.109291 -1.0935082 9.381776 6.195524 -3.7136877 4.456094 -22.59397 -13.005198 -1.8328642 -8.954577 -11.96081 15.005952 9.931162 21.162155 16.834063 -3.2690976 22.701069 5.0140977 8.866637 -26.260365 14.9463415 13.767668 -4.666017 14.064444 5.276941 -4.0220656 -18.502117 10.985939 13.009376 -7.269494 -3.1173027 -1.1550992 30.291908 17.306904 -5.693143 0.6369395 2.6533813 11.321225 12.363315 -40.496574 -10.29174 8.746537 -14.05033 -4.870249 -12.964881 -0.98151034 -20.07305 12.23076 13.140407 -10.014605 -2.6476116 17.342428 25.237679 -9.394194 -19.81655 13.343295 3.0264144 -13.350595 9.208014 3.0631328 2.7864976 22.23965 -12.257416 1.5743594 1.199635 24.694582 -3.8192563 11.415312 -10.995235 0.22749479 19.583382 12.877043 -5.9864964 -6.484462 3.9087896 -1.5430094 -18.06911 -3.8885617 5.3741727 3.5114956 -16.52362 1.6964865 -3.9092078 0.64991295 6.328701 18.69164 10.554663 -7.3720345 12.371282 11.632771 21.034601 -5.5757465 11.2652235 10.302555 7.472017 5.3763027 2.194655 5.5045686 -5.065267 -6.9227915 7.263926 -11.879272 10.536474 -5.6256733 -6.5995564 8.944282 9.295137 -10.979358 10.722315 -5.734199 6.690167 -8.12644 8.6664715 -0.014580004 1.6434635 18.071186 -12.904404 4.4531546 -15.364406 13.970422 -6.717682 4.2564745 1.9992512 10.585503 1.8698368 7.7733746 -1.0566373 -9.846163 3.4406633 -5.9553614 -3.178493 -13.968957 -12.001123 -19.753893 -6.598947 5.2325907 0.5440967 -8.918041 -4.266192 13.514076 -6.755145 2.5221515 -8.772525 14.53415 5.382866 3.2922082 1.6405458 2.1239011 2.2288516 -9.02974 10.048856 -1.5796214 -7.3808274 -7.6157937 -0.49006414 -15.004348 -10.479751 -2.2563865 -4.468829 14.865385 15.643947 6.8111677 10.159769 -5.1020164 -9.068207 -7.7471 4.60452 7.303553 -7.483482 12.200185 -1.2769014 12.0012865 7.651001 -0.50607896 -21.55855 24.62771 -9.775527 -1.1221876 5.9846983 3.0427127 -1.7146455 1.1732873 13.63496 15.565305 12.290851 8.036676 2.535575 4.2745843 -4.8343654 -6.7873964 -0.9330089 8.48649 8.12322 4.57815	Lycoxanthin is a carotenol that is carotenol psi,psi-carotene substituted by a hydroxy group. It derives from a hydride of a lycopene.
439745	1.9039271 3.211986 -4.7595415 0.44010353 -5.097049 1.3820195 -1.7886424 1.9997635 0.24034554 2.7700422 3.9981287 -4.4060893 0.81793773 8.56701 0.9594724 -1.9141028 5.7919755 -0.42575586 -3.8092597 4.1364365 -3.857319 -3.0647151 -6.102684 0.1558279 -3.5943694 -0.64125013 -1.2567466 6.243771 -0.7454328 -6.069002 -1.1539507 -1.5064946 1.7474111 4.759868 5.3243732 0.13670692 0.9325251 -0.5476273 -0.46796215 0.0006546676 -1.7726836 2.4656518 6.798796 -1.3838077 -2.5531433 -0.25868666 4.081331 -3.0245426 -2.1723049 -1.91962 5.164658 -2.3350143 1.12993 1.4669077 -1.6297852 3.7372198 -1.3618398 -1.5025332 -2.2917666 -0.79306686 2.7574506 -0.19014788 -2.8663073 3.7890098 -3.5038302 1.8611394 0.71296644 3.8865166 -1.0995338 0.9927086 -1.3831649 1.4998881 -0.67582905 -2.404402 1.9325027 -3.0227425 -1.4176016 6.1720347 4.0712605 5.353297 -1.4455159 -3.256507 0.8574365 6.5588923 1.002615 -2.5195274 1.140946 -3.8792543 9.264013 -5.6725974 -0.3755452 -2.2796798 -0.28879216 1.2642663 -2.8996458 5.290772 0.8846135 -1.1016067 -4.5873537 0.2618431 -1.374487 -5.9723315 -4.8466496 0.95710135 2.9877543 0.7086779 -0.40052286 -4.5948744 -3.7765489 4.8825574 -3.065422 0.48468122 -0.6873213 -1.6129154 3.116881 -0.07837329 0.80716115 -1.8866522 4.4560676 5.1274276 -0.91149235 -0.8716404 -3.7312658 -0.3312302 4.013845 -5.564209 6.383261 3.0344977 0.78583926 5.2585716 4.6027975 0.30767706 -7.184945 2.0686014 7.554514 1.961982 4.1256423 1.3971782 3.139149 6.141328 0.1245045 1.5366957 0.74632704 3.9002743 3.5790465 -1.3792645 -5.653198 4.919078 -0.7118131 -1.1766975 0.98529327 -2.7682912 -6.9736576 -0.038566798 -1.1731131 -2.1353106 2.4989989 1.6084307 1.1203895 -3.705823 -0.5410062 1.7159417 -7.665107 -0.8805928 -2.621808 -5.6267776 6.645039 2.6236272 -4.424678 -2.668571 -0.88757116 0.50466883 3.5086708 0.5979053 0.35612643 -1.7547215 -1.0351793 2.8399305 -1.1947763 2.8408492 1.7406017 1.3480355 -4.138987 -1.5131361 2.9138 -1.4990363 -4.66521 4.470595 -1.7534708 1.205931 7.019393 3.5241044 4.1011415 -2.5761383 0.30595002 0.909835 3.3491929 -1.2597464 0.21345264 1.4179418 3.2847652 -4.522875 3.1204405 4.152374 1.9134827 4.403062 2.941745 -4.2562203 1.7243413 3.793423 1.6108084 1.8987079 0.7133856 1.9591132 4.503564 0.8529812 -1.0362954 -0.32023427 -2.4995933 2.1193461 4.842449 -6.3254085 -2.278867 -2.4697762 -3.2318225 -3.5686502 0.7225841 -3.155495 -0.93617 -1.0438274 0.15088111 2.020934 3.5510013 -1.5261062 0.8183615 1.1717024 -0.1635339 0.6360473 1.1726798 -3.3900316 -2.8748374 -6.761556 -5.879544 1.5766623 -4.053576 -1.8263823 4.7471037 2.474239 -4.0081606 -3.2575915 3.2363346 3.494512 3.7294807 0.18375249 -1.5118856 3.293564 3.3040195 -2.8089085 0.6324743 -3.951654 -3.7275903 0.18362926 -6.797253 1.6781985 -4.3332424 -3.2962773 -0.13271748 -0.2445932 2.936237 1.007481 1.5028437 -0.3065871 -0.78369 6.9615684 3.3442268 -4.350054 0.7046267 2.024557 -2.2111678 -5.6819715 -6.6144943 -2.668073 -3.925654 2.8865101 3.186669 -4.4309406 -4.151048 1.2559292 2.35576 3.2595763 1.4281135 -0.108853556 6.5731 -0.039616644 0.9316627 -4.480758 2.1182153 -0.49497333 -1.9135895 2.4445245	3-oxohexobarbital is an organic cation that is 1,2,4,6-tetraoxohexahydropyrimidin-1-ium substituted by a cyclohex-1-en-1-yl group at position 5 and methyl groups at positions 3 and 5.
3010410	2.4599257 8.933509 -0.2705445 -0.3722623 2.2743406 -12.599949 -3.7233567 5.1406207 6.2872744 3.9874444 4.4334025 -7.393156 -4.621335 8.412295 0.56313574 -3.6308656 3.3254035 -2.0031643 -15.89466 6.7463007 -6.3589787 -7.902687 -8.154982 -2.9842975 -7.191415 0.765727 -1.0222002 3.7458699 -0.07417746 -5.511219 -0.07167587 0.9439976 2.7012088 5.393241 9.063465 1.2023827 1.8968667 5.0891213 0.51528263 -2.86956 -5.782442 2.8849795 -1.0840623 -2.4386694 -5.6482506 0.8821634 2.818257 0.014399573 -0.3398736 3.886086 7.7805424 -1.1885414 5.0700564 3.4296887 5.3946276 -1.5125316 -1.4306903 -2.8927636 -5.192034 -3.766308 3.5462654 -3.081986 2.3511283 2.7514446 -2.8428922 0.6189945 2.381977 2.715663 1.2329459 -0.62645096 1.123278 2.2203708 -6.3718815 1.6832105 -1.4092044 -0.90896046 -6.9259505 6.5193324 3.4798076 2.628142 -1.5681976 -6.8022976 -1.1565073 1.3540214 -0.36328757 -1.324308 7.4424443 4.0047526 6.289505 -3.7395763 -3.6500118 -3.066197 1.3599677 -0.8726357 -3.3908315 0.45754102 6.864871 -0.88505685 0.081116445 -0.12970415 3.61721 -0.017488375 -8.235472 -0.77678394 1.9101455 0.39795554 3.218817 -0.21940717 2.187933 5.077252 -6.1350093 -0.1168617 -0.08691113 -1.7128327 10.257253 -3.4156036 -1.2240703 -0.331263 7.4548483 4.82005 9.280393 -2.66275 -12.8145075 -0.92936313 5.1412187 -8.309187 12.606015 6.7158065 -3.2535973 7.126065 3.767646 1.860348 -9.108319 8.054019 15.323461 2.8540404 6.629636 -0.9278377 8.1828785 7.776947 0.4341084 -1.6695657 1.622947 4.992772 12.85398 -4.849208 -3.5610702 11.911884 -8.324304 1.5088199 8.109239 0.2851025 -11.4734125 -0.7578141 -1.7304249 3.586472 10.843376 7.253912 7.4297104 -4.4897327 -5.5776935 -0.6582327 -9.167691 -2.911978 2.8291256 -7.159091 16.358633 2.9172618 -6.003872 -1.2631633 4.0815544 1.8790199 8.877683 -3.9695492 1.8757226 -2.003839 7.784996 2.9865358 4.429564 2.5356486 -1.9574535 1.0733776 -3.150944 -3.7632656 4.852167 -2.5230877 0.010313302 -2.755771 2.5681386 -1.6123264 7.7463226 2.2578595 0.36200377 0.6144192 -3.8419645 2.9773111 0.6365789 -2.9072065 -3.1427503 0.2516119 -1.4940716 -4.306387 3.9597235 6.9032507 3.1759892 2.5248597 0.12286237 -3.0529096 5.6840463 5.544527 0.46779537 2.4189174 -1.9842825 3.943288 -0.53130895 4.5317426 0.5990278 4.2831635 1.471847 -3.1774788 -1.2478606 -9.281174 -3.8453743 2.671365 -5.3738446 -7.166233 -2.456428 -3.599742 2.5033932 -2.6779506 0.73071766 5.9092546 1.1807448 0.9476429 -2.343161 0.6072877 7.304449 -0.27044085 -1.2065316 -2.6833959 1.5744513 -5.0341206 -4.5696764 0.28783655 5.273513 -0.3794643 2.1901686 -1.0604134 -0.79524356 -1.2858238 3.694883 4.0603137 1.7684097 1.2496815 0.41936812 6.1672297 0.14679629 -10.619466 -1.902688 -1.8435907 -2.919818 -1.3971213 -0.14356962 2.5291703 0.2882615 -2.9294932 1.452265 1.4626114 1.4233195 0.2905264 2.0742977 3.8941557 5.0331607 -1.2577833 11.486827 4.511876 3.5849392 -6.4180994 0.4536008 2.4783876 2.1647077 -4.874735 -3.2797985 0.44207326 3.8161325 -6.6081977 -1.3096731 -4.7768235 2.8539023 -0.93722117 3.0559187 -2.0770626 9.801736 -3.0064003 2.2147515 -7.712393 -2.428693 2.3647962 1.5873961 3.6606002	5-fluorocytidine 5'-monophosphate(2-) is a 5-fluorocytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.
121225551	1.7916384 4.48026 0.0015599355 -2.9311368 -2.560954 -3.0404103 -0.87269044 -0.61459947 0.5530659 1.3021032 4.126846 -2.4633543 0.106319346 4.8293085 0.6217022 -0.24380182 5.471017 0.9679094 -6.484169 2.2899816 0.4189189 -5.175967 -2.7496634 -0.30203727 -1.0715526 -0.99182516 0.55116206 3.9168472 -1.2001781 -0.4074914 0.33113652 -1.1900637 0.8938852 2.4883456 2.7948172 1.593457 -1.0439241 2.7602177 -1.4542656 -0.30841282 -2.037451 -0.057471767 2.407952 -3.535484 -0.34735987 0.49543348 1.1152028 -0.6977897 -1.1363418 1.9008896 2.699475 -0.59719265 0.22799906 1.5470595 -1.2309215 4.403973 -2.4792068 1.6907302 -1.1412451 -1.1059004 0.7787111 -1.7828274 -1.905629 3.8059864 -0.87698996 -1.3487872 1.3960338 3.5176868 -2.1845732 1.2402104 0.4718094 0.5696606 -1.7929453 -0.15097758 1.7081676 -1.6599746 -0.59479135 5.410825 2.915039 3.5394583 -0.9772438 -2.1370382 -1.1427616 2.3808806 0.62238747 -2.0823588 0.56273437 -1.5389857 5.8022304 -3.1479247 1.2944101 -0.4814887 -2.280466 -0.010087222 -1.9055616 2.9462829 0.28351048 1.7702879 -2.5864668 1.1319493 2.4252234 -4.58835 -5.3921704 -0.854888 3.3067417 1.0438756 -1.1923628 -1.1281674 -0.5114953 1.1093876 -2.654741 0.6674035 1.6719327 -0.79402846 5.179809 -1.7838503 -1.0317122 -2.7613897 0.86825377 3.7780607 0.6740153 1.0087132 -4.127159 -0.52925426 3.2175908 -3.8568695 2.3452768 1.4996231 -0.79524463 2.9355826 0.14365971 0.07084121 -4.589972 -0.73523223 7.5987954 2.9971473 2.1675963 0.8905248 5.1060205 5.096798 -2.2666063 -0.43188557 -1.0463787 1.9863539 1.9447111 -3.2684991 -4.8184915 1.9629204 -1.9034616 -0.5534459 1.5958507 0.69013387 -6.5579143 1.105535 -1.4814162 1.2482865 3.7738118 1.66625 0.022804707 -2.5550761 -1.241295 1.2169929 -2.241343 -1.5643014 -0.025896072 -0.71019113 6.7270503 1.203008 -1.797169 -2.8081086 -0.87863153 3.149594 2.4131591 -2.6740425 -1.5913506 -0.102936134 2.2004209 1.6369003 -1.7408963 2.5702527 -1.6494433 -1.486033 -6.35038 -0.17141366 1.6113205 -0.9607399 -2.3424935 2.4571574 -0.5639598 0.09292731 2.4440625 3.1024299 1.4873519 -1.6328764 -1.4954327 1.0176642 4.595565 -1.013144 0.1835952 0.6505363 1.0709224 -2.7366428 1.7903024 3.3528664 1.8052641 0.27160233 1.1685758 -0.37740272 2.5313606 2.6323004 0.9150986 1.9329724 -0.88694644 -3.2418616 2.0486455 -0.8478174 -0.36514112 0.13250738 0.8253317 1.3980076 0.45057735 -2.0750878 0.07170749 1.2164044 -1.7345026 -2.7679636 1.0781673 -0.6506577 0.6907408 -1.1613591 1.3709552 0.25040978 1.2616177 -0.42022038 -1.2403517 0.21201503 -0.7113511 0.051512703 -1.4670027 -3.8649888 -0.8920643 -2.7156324 -4.282544 0.4544536 0.6160245 -1.893241 -1.0636127 1.2444282 0.28292564 -0.3410132 2.0523686 1.4771347 -1.3944677 1.3241279 -0.10221578 -0.55190325 1.8189657 -2.4725168 1.6732526 -0.009368371 -2.7995512 -3.9090548 -1.861711 1.2103491 -1.900414 -1.342999 2.7383916 0.5155843 1.3004005 -1.2507508 2.4400423 0.020717114 -1.4519457 6.1334486 1.7894862 1.9302056 0.6593377 2.1537356 -0.5519367 -1.5387704 -5.66294 -2.7355673 -2.7123811 1.1162277 2.455642 -3.6310403 -1.9426134 0.78110415 5.4977665 1.9069942 0.98324627 -1.9367505 6.1875587 1.4721082 -1.0243862 -5.418073 2.2023256 -2.2661793 3.022032 3.2819862	(R)-demethyl-4-deoxygadusol is a member of the class of cyclohexenones that is 5-(hydroxymethyl)cyclohex-2-en-1-one carrying three additional hydroxy substituents at positions 2, 3 and 5. It is a member of cyclohexenones, an enone and a tetrol. It is a conjugate acid of a (R)-demethyl-4-deoxygadusol(1-). It derives from a hydride of an alicyclic compound.
185893	3.3827205 3.8267617 1.8821337 -9.75383 3.8141286 -5.2651105 -3.0250695 9.64911 -9.066451 5.520447 7.665865 -12.434223 2.123829 -5.0324254 -3.016236 -6.001842 -3.175875 9.950837 -12.256892 -2.9319773 -7.3356123 -4.114884 0.71891034 -20.019457 -3.1110685 13.049562 0.24613377 12.521234 -8.553999 -6.224239 1.9073919 -6.937046 -0.76183206 7.9019938 10.029757 9.251119 -8.703276 21.812462 -4.1325045 10.849915 -2.9303358 -16.169142 -0.76081806 -2.1965346 -14.359486 -0.008927077 -4.214404 4.2775984 -0.9350256 9.143728 9.949709 5.6682887 9.03596 7.6994205 6.301425 -12.213682 1.3151529 -2.931506 2.0149918 -3.969847 -3.5640552 -15.862285 0.28649336 18.758097 10.984756 0.79848176 -3.0297136 -1.6425496 4.8380575 -4.7938128 -0.89849055 -4.9975095 -5.05112 10.25735 -2.4711432 1.1097225 0.62646735 8.332577 1.641323 1.3526039 -10.79279 -2.540106 1.717092 10.416166 2.549162 -0.008826463 5.3217916 3.3268898 16.948057 -9.209374 4.568156 11.941348 9.673983 -2.993576 1.3469325 -3.2513828 1.4187474 -0.77867115 9.098706 12.723825 8.122905 8.191777 -7.0003095 0.0038821846 -13.905804 9.195125 3.8864164 3.3943264 7.022709 13.182394 -7.164181 10.861223 -11.938651 -2.4912674 1.637562 -1.8700312 -1.5675365 5.623867 9.135464 15.157663 17.786142 7.0648327 -10.55879 -0.96131504 5.332265 -22.2062 9.061811 14.629712 2.577845 8.142702 17.555557 -12.340537 -4.613783 5.253189 8.525627 -4.7442417 8.87608 4.5399485 18.391054 -2.0593066 -10.856587 2.623488 1.1127019 7.164188 15.341788 -21.18397 -8.450505 16.603878 -12.508777 1.3235701 5.375191 -0.7328848 -8.821748 4.071776 -9.129483 6.1394153 8.074317 14.672215 21.281525 0.21256638 -13.261975 4.408845 -8.691333 -10.964382 12.113846 3.511072 6.140337 15.105314 -5.737775 10.794583 5.9384127 12.7281 -3.268921 0.87545276 -3.9454598 -1.4144528 19.250105 5.634367 -19.70395 -20.001728 1.6349148 2.4985964 -5.9787617 1.428704 10.812643 7.03375 -3.0578995 0.31809735 8.592559 13.683493 2.7458534 18.708662 -5.612537 -0.51486886 -1.4553659 2.913261 0.033328056 10.870517 9.084751 3.142469 -11.316306 -1.8576456 5.258858 4.0987473 2.8806787 -13.09548 1.2123293 0.7155477 -0.33334753 -0.22348806 -7.3744 -0.9466723 9.538902 -15.466279 0.19105166 -3.8225026 -10.573176 -2.2587311 12.564954 -6.6733594 -5.918714 9.077881 -7.6914744 6.3577027 -26.955519 4.0563507 -7.6466413 -1.2518739 -10.56895 12.437568 -1.6260035 2.150059 -8.569548 -5.6548553 0.23637356 0.6297492 16.500153 0.34365633 -5.4990735 2.7226064 -2.8534925 -6.245552 5.686989 -3.8339534 3.98599 7.0840206 4.4934845 -4.086771 -6.2592463 12.597909 8.174594 -2.8554854 -1.5808597 4.1422753 2.1186054 -5.038025 8.402937 -12.311117 -11.126086 -6.5110574 1.4091952 -8.274944 -1.1259654 -7.4347057 7.8889017 -0.6992421 1.2674155 -11.804132 11.7270775 -3.4265423 -9.444048 -7.1078587 0.9648177 3.3912768 -1.4569634 16.733517 -6.457212 -6.413909 12.258957 -7.880738 -8.986832 -2.832074 -5.941447 -4.7736163 12.623705 6.486528 2.6423054 -0.3013838 9.593058 10.260959 11.065843 3.8938708 7.247472 1.4654933 5.208518 -9.109965 10.075646 -1.1309 6.298426 7.527021	Dotriacontanal is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of dotriacontan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a dotriacontane.
3565	0.60745466 3.6342247 -2.8110094 -0.9418805 -0.27911055 -2.3782156 -3.5243304 1.3140185 -1.3527613 0.18990387 3.2216692 -3.8162887 1.793683 9.192009 3.0487144 -0.5136809 4.3943214 1.2512634 -5.4030013 3.7993724 -2.8989086 -1.9739482 -0.31034118 -3.5862384 -0.31887093 -0.5208816 -0.8819081 5.207695 -1.3326178 -1.0308937 -0.99925 -0.06256087 3.567574 3.88067 1.7260729 2.7592766 1.1511437 1.5481893 0.15506002 -1.803297 0.068699226 1.2390608 1.1852853 -3.9570594 1.032238 -0.9742235 5.1713853 -2.378491 1.3460716 2.378753 2.566001 -1.4444454 1.4559247 3.1525092 -1.530304 0.5132832 -2.8181262 -3.260018 -3.2929063 0.121621385 -1.7578636 0.44988918 -1.3168588 1.5589238 -1.0402925 -0.07668021 -1.8592876 2.47622 -1.6526797 1.0621878 1.44875 1.6204724 -0.9606626 -2.9625738 -0.20985174 -2.1405683 -2.945168 6.062467 6.924284 5.212202 1.6993679 -2.8415067 1.0066986 1.9789087 -1.0688574 -0.92237526 0.912619 -2.3130782 6.066733 -3.6033726 -1.3303776 -3.1013033 -1.0436449 -0.19715965 -0.2131319 3.267251 -1.1495306 0.015693128 -3.8090777 0.48634237 -0.52193236 -6.6628146 -5.480197 -2.0483007 4.621709 0.4380602 0.2793921 -2.9312663 -0.29211226 1.0368713 -2.0612423 -1.7622503 -1.5928041 -1.8278807 6.061506 -4.500614 2.519552 -1.0604477 1.7334087 5.605256 1.714254 -0.21664463 -5.0930705 -1.9152265 6.900049 -4.705508 5.06029 2.5287082 -0.09626447 3.40673 3.2921164 0.06914592 -7.4286385 0.16983275 7.3666553 2.7166586 -0.1481782 -2.3875403 2.6613977 6.4530706 -2.4286313 -1.9737188 -0.90809345 4.37904 3.9954214 -2.7152734 -1.8029367 1.5931418 -4.61837 1.7106557 3.0501478 -0.78904116 -10.689956 0.59279555 -1.3876551 -1.8185849 4.1179056 0.20183745 -0.66538775 -6.4352827 -0.48116297 0.5838821 -3.5823534 -2.8602374 2.206142 -3.3408537 5.025823 2.300313 -0.22999156 -2.4634678 -2.9789326 -1.2267739 4.3308573 -2.1292033 1.8254927 -1.4518197 0.20250487 0.58638895 -0.3612251 3.0365918 4.3825445 -0.78361654 -3.1993477 -1.4416267 3.919799 -2.8876228 -4.4925995 2.461353 -0.7532322 0.58095175 6.363014 0.21879919 0.041699663 -1.822855 -4.506735 -0.6401428 2.9247139 -3.0772765 -1.465339 -1.6875157 3.3137414 -5.7588215 2.6015522 1.362027 -0.12836836 2.6005886 0.1466088 -1.6089911 3.8917656 2.3140428 -0.5580623 6.2911577 1.867161 0.91269964 5.743727 0.8953113 0.56618047 1.085651 -2.6872034 -0.5969809 2.0060067 -7.387654 -3.6457798 -2.6728745 -4.8655834 -1.5812312 4.965707 -4.636422 1.4986615 -3.7966075 0.4697367 3.9012716 3.2267227 -2.0828054 -0.9775877 0.93368256 -0.7617771 1.2987747 2.1240633 -1.1336863 1.7266667 -5.23625 -3.9139254 0.28983098 -1.4778216 -2.4329011 3.5381408 1.9393901 -1.2324878 1.4643143 1.9053578 3.3241158 2.7571425 0.38457987 -2.9253232 -0.031732082 3.2712047 -4.215379 1.3132064 -4.80329 -1.2119977 -1.6518977 -5.585501 3.073192 -8.154316 -0.13170901 -1.1315819 -0.1954613 1.2042239 3.095199 1.4877315 -0.21831937 0.34336823 6.9943776 5.675602 -4.438968 2.8920758 3.2722046 -0.6173872 -2.6012192 -6.072155 -5.374894 -3.536473 4.0909047 2.1364164 -4.397948 0.7476016 0.2456446 4.38975 -0.5879115 0.59930414 0.5649961 5.4627247 -2.1277966 0.83293945 -3.0171492 1.6094458 -0.3988008 0.78342086 1.8849192	Harmalol is a harmala alkaloid in which the harman skeleton is hydroxy-substituted at C-7 and has been reduced across the 3,4 bond. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an algal metabolite. It derives from a hydride of a harman.
21577087	3.0867035 2.354135 -0.4079365 -3.2388046 -11.659254 -5.89862 -2.2455099 1.6921232 6.8621016 11.667253 9.736679 -5.8011804 -1.105863 14.681857 4.6121 -2.065395 21.528233 -3.2631636 -17.82086 4.1217327 -4.044963 -19.831488 -5.656882 -2.9653368 -9.273713 -1.34721 2.3484602 19.117357 -3.7216673 -9.639189 0.4190624 -1.1426921 0.9840809 12.40111 10.633468 4.883212 1.5459561 7.361085 -8.191793 3.22304 -5.25247 6.7313213 14.7967005 -9.7772255 -5.438012 -2.1925457 3.7653503 -0.51715946 -2.2480178 7.384024 10.748527 -6.450537 10.155993 3.0786707 4.1799135 13.831772 -1.5848951 4.6481166 -2.0842042 -4.221086 10.801728 -8.722726 -2.1558712 16.409218 -5.883689 -5.902644 8.341619 7.227252 2.553336 -2.1696672 -4.7139754 4.0744686 -14.298677 2.3693118 4.661287 -4.287428 -4.8607106 10.286045 8.158519 8.411756 -3.722439 -1.7006938 0.4430652 9.915096 3.816997 -5.235572 4.332977 -2.9748263 12.988086 -3.8825164 0.97389114 -1.0243084 -0.9713007 4.2970166 -1.9595845 8.47092 6.564331 8.0778 -5.85818 -2.7313917 2.5065074 -9.657943 -6.2572236 0.31362626 4.9091682 5.3783593 -8.062835 -6.9282928 0.27613962 11.689875 -12.827859 1.6794913 -3.8646762 -5.8648458 6.343168 -3.3721068 -0.10649028 -1.9682915 6.242931 11.458777 4.728391 1.8280494 -3.9535754 -3.8235712 8.853869 -16.529526 12.112142 6.0586805 -3.601548 14.278438 5.22528 -0.8726658 -13.657301 3.8104913 14.275416 6.4506173 2.6612363 5.409902 15.488431 13.035792 -10.939542 -3.029553 -1.2411866 7.0139856 11.5295105 -16.744083 -11.0323715 7.137603 -9.582799 -0.62783605 -1.5777261 -6.2882257 -16.687302 6.8256516 3.225149 -0.44320658 5.9278045 7.709123 11.263697 -6.705686 -6.143056 5.25052 -8.047507 -6.3418975 -9.685974 1.4029961 15.332285 9.157114 -13.830196 -7.282943 6.723987 13.381833 1.7861507 1.2207489 -1.4583327 -7.0135093 7.430703 12.664976 -4.348907 3.0202932 0.7167766 -0.20915788 -11.023662 0.015500665 4.6665773 -1.7034504 -12.5238905 7.7720456 1.3129637 1.5661758 8.998515 6.5019 5.1590157 -5.667966 8.20593 3.8220198 9.930974 -3.313453 0.6898189 4.111068 -0.8583089 -3.340327 5.6796637 11.867632 -1.0829511 3.7279944 6.7320595 -3.3390675 7.624251 6.4292207 4.1958613 4.175721 -6.8592563 -6.6982875 4.2936597 3.2516427 -3.7791312 1.998726 4.5401287 3.2301168 4.8641534 -5.245705 -6.911816 1.892236 -7.756911 -11.074019 -0.9469694 5.3222227 3.7649205 3.5282207 3.7148056 7.930739 2.911861 -7.1050982 0.38527417 3.6732335 5.8263545 -2.3018818 -4.8822207 -14.042819 -3.3972757 4.1148133 -5.0927987 0.31732988 -2.9085207 -2.039053 0.9177117 5.5129538 -5.7677717 -6.2103324 3.7080364 7.874277 -3.2479098 1.301561 -2.8083394 6.1818657 5.5635395 -5.1154876 3.0782454 0.60760325 -7.035088 -0.549461 -7.8085604 -1.2215556 -4.3406363 -5.1861596 5.8874044 0.33350042 5.6248765 -5.2545476 4.3498673 -3.0272174 -1.3839897 15.315908 8.764342 -1.3554713 -3.77896 7.419484 -0.9462074 -4.6517434 -17.563938 -2.5036292 -5.963003 1.503716 3.9738522 -7.616195 -10.636313 1.2037382 13.629104 7.354729 11.085085 -1.1853834 21.532675 1.7583438 -6.1074877 -18.885843 4.25346 1.7447213 5.4227557 8.706151	23,24-dihydrocucurbitacin E is a 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1 and 5; a hydroxy function at C-25 is acetylated. It is a 23,24-dihydrocucurbitacin and a tertiary alpha-hydroxy ketone.
177995	-2.6106343 5.8355255 -2.802886 -1.8160168 0.5153243 -7.4249797 -5.751262 2.3231113 -2.7025099 1.407029 5.3808594 -6.2945385 1.0736103 8.757919 3.709499 -0.50027025 2.4510567 1.5600895 -10.047023 4.095156 -3.690029 -4.0667934 -0.5380556 -5.694205 0.6484227 -0.40983006 -0.006263323 7.393266 -1.3527987 -2.609975 0.6188797 -3.3578086 2.6740885 3.3261416 0.9647339 3.552386 2.393883 1.3136297 -1.4616771 -1.1900074 -2.8803554 1.8564404 2.1989279 -4.1577125 -1.0878172 -4.4602427 6.5517793 -2.5415516 -0.0018377006 4.797601 6.604964 1.5474154 2.9029183 1.9304799 -2.2943015 0.59033096 -3.7763977 -3.4798758 -2.3804708 0.04637065 -2.9034653 -1.3953995 -1.4195747 2.048746 -0.8387772 0.57607114 1.3707023 1.6295059 -2.1358504 3.4087496 1.0972376 1.6465893 0.1743058 1.5202545 -0.99647236 -2.5459442 -5.3109794 8.505813 6.347213 7.153465 1.2007093 -3.432305 2.3532214 -0.0016736463 -0.8247064 -3.6763732 2.291416 -2.8551917 8.409866 -2.4305959 -0.6457376 -6.8148108 -1.3758414 0.7932234 0.25067505 2.00902 0.66369647 1.1614759 -6.2560487 -0.6873627 -0.37184337 -4.913849 -7.318292 -2.929383 5.7899485 1.2528949 -1.7528278 -1.9753673 1.1383394 -1.2111961 -3.2250483 -5.1599393 -2.6381075 -2.145257 7.232504 -3.7629998 1.9994395 -0.4075302 2.1317713 5.1993566 1.2744089 0.6506719 -6.3194504 -2.121336 7.25602 -5.944274 4.0202827 6.029265 -1.821361 1.5359684 3.584108 1.8970579 -7.17304 -0.21849927 8.218971 3.5971725 -2.0353734 -3.3070304 1.9035592 4.219986 -2.2791648 -1.1652318 -0.21467832 4.383483 9.671531 -5.258671 -0.78908694 0.9019527 -6.1647596 0.9422269 8.208988 -4.614012 -13.246977 3.0779786 -1.5764921 0.7094711 5.402555 0.28876892 -1.2808205 -7.398043 -1.316887 0.19788109 -2.1467073 -3.319782 4.802882 -1.5080982 11.642209 3.2835746 -2.4903336 -5.317864 -2.0311978 0.56084865 6.4413443 -1.8446586 0.8393376 -2.425042 3.9800467 0.45159528 -4.348195 2.087794 4.423204 -1.1373707 -7.5811186 -2.2611217 3.021303 -0.72599435 -4.8977885 1.978905 0.7039867 1.025033 4.468553 -0.6386054 -0.17473796 -0.9483918 -5.61057 -0.75087154 4.4723883 -1.0300493 -0.67941856 -0.09853487 1.7786398 -8.735483 1.8905549 3.5883727 2.155258 0.39251065 -0.59698 -3.0453653 6.233416 1.8311402 1.4568397 5.0435004 0.8026536 -0.26935855 2.0659318 2.2710245 -1.7663418 2.768324 -0.4811046 -3.947367 2.3427713 -9.128312 -4.450677 -1.3257076 -7.153535 -1.4178208 4.3920503 -1.6819857 0.10921043 -1.8562744 4.0238867 7.9309645 3.5468307 -1.0976379 -1.8880539 -1.0165559 -1.8034004 1.057055 -0.2138763 -3.4051476 -1.0595852 -5.820356 -4.2966175 -0.21375373 1.9602182 -2.6438763 1.5455471 -0.67212474 -3.9179888 1.0190374 3.3053067 7.64103 1.5537074 2.046138 -3.1962411 -0.24431027 3.7314224 -5.024402 -0.62071645 -3.3525333 -0.988672 -3.633773 -4.2227755 2.3532317 -6.3278613 -0.96938354 -0.15923053 0.6420331 1.9738595 4.3128467 3.0025668 -2.5512173 -1.7198416 7.3292894 9.692394 -2.2589014 3.7082453 4.355685 1.0502992 -0.6850356 -8.884626 -6.8816886 -4.0889344 7.843914 5.867257 -3.8374887 1.1025513 -0.5062752 7.0737386 0.6835074 0.49401772 0.8627443 8.069434 -2.8260453 1.4423456 -5.5893493 3.1256075 -2.7196653 1.0037862 4.3874817	Hydramacrophyllol A is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a (S)-hydroxy(4-hydroxyphenyl)methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a gamma-lactone, an isobenzofuranone, a member of phenols and a secondary alcohol.
3333	1.6797875 8.13264 -4.584554 -3.4636059 -1.8542216 -3.757175 -8.557307 -0.30612987 0.29611355 -1.9741118 6.844756 -5.2535763 2.7660034 7.5799656 0.26040083 -0.57939607 5.5640345 1.6211491 -11.841448 5.512271 -2.1740294 -2.138778 2.318499 -5.6090975 -2.1665876 -3.5346484 -1.959698 8.007502 -2.4606352 -5.498478 -0.585273 -3.3635907 4.018175 8.522924 2.0847352 5.836399 0.23702511 4.5452147 1.9290732 0.67328185 -2.3860548 2.3864362 0.7868562 -9.59029 -1.3816996 -5.1724095 3.4665873 -3.377415 0.8148403 3.1586146 7.215516 -2.0164862 3.9652352 6.0248575 2.4214187 0.17571613 -2.5584178 -5.6382565 -5.374106 0.07017979 -1.2685008 -0.36012915 -1.6730202 6.995323 -1.3206494 1.9929497 1.4468615 5.780502 1.1754706 2.7709134 0.77191687 5.2075005 -4.1967773 -1.87283 -1.4686049 -2.751898 -6.883651 8.227075 9.906673 11.1911335 0.72766864 -5.0273952 -0.15508142 3.986166 -0.54445994 -2.6651487 -0.69903684 0.76811856 10.550201 -3.3009458 -2.9018977 -0.4336483 0.96168154 4.741478 -1.517632 4.3528514 1.5188404 2.1501825 -1.8843722 -0.09436036 1.1201401 -6.2705913 -7.179605 -2.7634523 1.3935105 0.7436212 2.3409293 -8.946315 -0.63325703 4.6835575 -1.0997368 -4.6317787 -6.2052484 -2.35562 4.593152 -1.3354464 2.6739564 1.5188475 -0.21706972 2.5217335 3.640029 -4.242092 -6.3888693 -3.9528227 7.016779 -9.02665 9.440849 1.2474648 3.8420656 4.7776527 5.724719 -3.1529481 -10.213102 7.490038 7.72195 4.6579175 0.045111746 0.050501335 5.8803525 8.829485 -2.0388637 -1.708731 -5.2052274 -1.19623 8.548746 -9.520909 -4.060248 6.5084057 -5.638602 1.7038544 4.149771 0.047242247 -12.036356 1.8113058 0.6474525 -0.35066044 6.883162 2.9623578 1.9070802 -6.6820264 -4.8176074 -0.13026252 -7.4368668 -2.4702678 3.1908298 -4.38175 12.687434 8.189495 -8.822086 -1.1752055 0.27001837 3.7542405 6.0104737 0.051738217 1.8509442 -4.7869353 6.1910696 3.582456 -2.7990375 -0.03486097 4.559443 0.42364854 -5.1882987 -3.0158765 3.4730227 -2.5185945 -10.13637 6.2548733 -0.1414258 1.4359509 7.0580964 3.8961787 0.51022285 -3.1757898 -4.5762753 -3.8050494 5.028089 -3.6873217 -0.40198416 0.27086008 -1.6517606 -7.249958 2.1119268 5.267006 0.035028744 2.2752497 1.3595538 -0.47583085 5.6801653 4.2996593 -4.2276034 5.861834 4.2734714 -0.66640174 4.769354 0.99127805 -3.5055418 -0.10763374 1.6326734 0.74993926 3.691492 -7.2570686 -6.0859776 0.013325363 -9.083908 -1.888334 5.896817 -6.0426173 2.3062952 -4.8593683 7.0316987 10.161084 1.207144 -4.629337 -0.6866907 3.3955395 3.0919895 0.34362411 -1.3208935 2.6550646 1.234834 -4.0403266 -1.3981941 2.827334 -3.976245 -5.153654 6.7817483 2.6193423 -4.159466 0.6269022 2.4627874 3.8026915 1.4452586 -6.0260468 -2.4620829 0.11694986 3.2681546 -3.6241229 2.5514798 -5.8789167 0.7014423 -1.437423 -5.4889894 0.6454989 -5.373871 -1.2580669 -3.0228434 0.35717744 1.1140543 2.584177 2.646318 -4.5970283 4.7828426 8.694795 6.853138 -6.640469 2.5010972 4.022193 -0.6237537 -1.4281884 -10.361235 -7.0907216 -5.9591227 6.1910734 3.7570527 0.057899296 5.0357275 -2.770045 2.4350362 -3.6502073 2.4193232 4.1971474 7.331578 -4.9019637 4.8614182 -3.787329 2.812365 1.638936 -2.3513775 6.1010385	Felodipine is the mixed (methyl, ethyl) diester of 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium-channel blocker, it lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. It is used in the management of hypertension and angina pectoris. It has a role as a calcium channel blocker, an antihypertensive agent, a vasodilator agent and an anti-arrhythmia drug. It is a dihydropyridine, a dichlorobenzene, an ethyl ester and a methyl ester.
4883	-1.2528564 4.926634 -0.97738737 -5.9154167 0.5310174 -4.693049 -3.0286863 2.381488 -3.839581 0.57600784 5.6312885 -4.9293303 0.7170157 0.99694806 1.6617572 -2.0114615 -0.768524 -0.9324018 -8.298119 3.0984106 -5.6348963 -3.6375942 -1.4006767 -6.102281 -1.6470056 -0.120670095 2.1397202 6.430234 -2.912749 -5.0802116 1.6723287 -2.132351 -0.5832795 4.2220287 1.8968166 5.5460305 0.77730584 3.4586716 -1.0272872 1.2828864 -2.0680704 1.9752277 -1.5013096 -4.335383 -2.7003927 -2.2630553 4.2027655 -0.668642 -0.46236342 6.532769 6.3744607 1.9826831 2.8421552 2.2081668 1.8083824 -1.6000905 2.014429 0.29384956 -2.6242127 -2.3274074 0.71014977 -2.4744177 2.7547092 3.5024207 -1.3508943 1.9617891 3.6020963 -0.9737761 0.31476355 1.8531725 0.8754627 3.6536274 -5.5654893 1.8236711 -3.6950567 0.46249714 -4.9925995 3.268741 4.2137804 6.4762235 -2.6892276 -1.6926895 -0.7570356 2.2741086 1.3739817 -3.8759093 1.2904596 0.47552055 8.809694 -1.4986364 -2.9534304 -3.4238493 -0.6290096 2.8325768 1.6501216 3.3478765 1.4973387 0.10464152 -3.2059143 1.9082398 1.30891 -2.1011817 -4.2595754 -2.526991 0.570736 -0.7393912 -3.0205457 -2.7194598 -0.37371355 4.430882 -4.2002273 -5.141484 -6.3449373 -0.28207648 3.6379812 -2.4624207 1.4580557 3.8495045 -0.20793 4.8677845 1.6732949 -0.4686898 -3.02907 -0.39784104 5.1946073 -6.3178024 7.35837 7.3947396 -2.1490772 2.130936 6.228885 -0.10415292 -6.832569 4.445858 3.9494965 -0.1936141 -4.1939845 -1.4480898 6.807416 2.466803 -2.8579712 -2.7702854 -1.3191814 3.1008046 7.7742743 -10.24942 -1.2286644 3.7728608 -5.491569 1.0367426 4.116693 -2.0497434 -8.286637 3.8249955 -0.12768492 -1.4512082 3.4951167 2.861333 4.4571023 -5.2686133 -3.7838166 -0.9487776 -4.0385056 -4.5371437 5.1020823 -2.1936893 7.341158 4.4823 -3.6059089 -1.0677309 -0.18864094 2.527226 3.4217649 -1.2134523 0.47907704 -3.323714 6.366354 4.0332375 -7.153971 -5.041634 3.982786 0.0700038 -4.1606183 2.1080222 3.2780695 2.187494 -3.2053475 2.911325 -0.07033071 2.8589444 3.9792254 1.6146182 -0.030216858 -2.4599147 -1.2025067 -1.6092217 1.7358302 1.668077 1.3545936 -0.5571933 -0.8464038 -4.545572 1.3786163 3.0844285 -0.4888746 -0.52457494 -0.31974316 -0.589049 2.8279438 1.465425 -0.77829057 2.308344 0.82641536 0.36825925 1.377529 3.1111 -2.8497972 2.140341 1.8219823 -0.8547852 2.5072067 -2.047669 -5.5918293 0.07548153 -7.83922 1.8100864 2.693682 1.1374955 -1.8014652 2.0508795 -0.12113993 6.452423 -1.9037664 -4.5826073 1.2789546 0.04322514 1.369474 0.06837301 -1.1149528 -1.8491484 1.7611066 0.9833263 1.6461179 -3.2346008 2.5893874 -0.21921387 0.33454677 -1.0223585 -2.5876522 3.7841523 2.546477 4.5003304 4.1537757 0.97913206 -4.8644576 -1.4425536 3.6412356 -2.7686152 0.5874938 -1.4805088 0.56396645 -2.539864 -2.1651952 1.1557143 -1.7243352 1.6906753 0.2992082 1.5579377 3.4781585 -0.4274443 1.3591328 -2.3140397 -0.4782719 3.1654196 8.646006 -1.0240098 1.3042669 1.7505325 2.938397 1.1372559 -6.0571904 -3.3527963 -2.1048207 4.7352304 6.6166 -1.120119 1.2294558 0.3721754 5.321998 -0.85150146 4.4885125 -0.0913453 7.3501697 -5.1809006 0.030335948 -7.1020317 -1.3102882 1.2662429 1.4212965 3.2145796	Practolol is n-(4-Hydroxyphenyl)acetamide in which the hydrogen of the phenolic hydroxy group is substituted by a 3-(isopropylaminoamino)-2-hydroxypropyl group. A selective beta blocker, it has been used in the emergency treatment of cardiac arrhythmias. It has a role as a beta-adrenergic antagonist and an anti-arrhythmia drug. It is a propanolamine, a member of ethanolamines, a secondary alcohol, a member of acetamides and a secondary amino compound.
51042207	5.102682 5.9959207 -0.3771499 -5.5167727 -1.578884 -5.6062813 -7.2017126 4.2299113 -4.531163 6.59638 10.046599 -5.492602 1.9020023 6.0348573 3.1965168 -6.3986244 8.182611 4.5843596 -12.546962 2.2812371 -2.6221652 -7.838902 -4.413876 -5.155367 -5.077397 2.5230284 1.216834 13.19667 -3.0554466 -7.7481 0.45722115 -2.8980877 -0.26647523 4.885582 9.950158 3.6952143 1.8721814 6.4970016 -1.8804581 -1.3914937 -1.1803058 -1.1305479 6.7972026 -4.69702 -5.347981 -1.8547091 1.7413127 -0.68608 -1.2596139 1.8764725 7.5742693 0.4622134 5.603685 3.7394338 -1.7955883 1.2238587 -4.399206 0.5879091 -0.036172822 -1.5684333 4.4113307 -5.0413504 -3.1646686 11.105004 1.238287 -0.6562833 2.2042873 1.9579656 3.4291558 -4.902028 -1.2496926 -1.8276234 -5.96045 1.6196659 1.6032176 -0.2791594 -3.8069825 11.864084 4.6754622 6.913689 -1.6235013 -0.60646564 2.78394 8.247439 -0.9179698 -2.9691896 0.54151595 -5.2349615 11.490562 -5.940542 4.1467757 -1.274448 2.710098 -2.2386317 -2.17216 1.7397178 -0.592792 1.9768574 -3.5867286 1.0670209 0.44292867 -4.969246 -6.271141 -1.5095186 1.7378515 8.243783 -0.15649915 -5.806175 3.2243052 5.108839 -5.305221 1.5630877 -5.717098 -4.670459 6.1526594 -2.8700585 -2.3250155 1.4888843 6.0334997 11.449032 7.4579062 1.0110923 -1.5809746 0.044809084 11.173251 -17.320213 8.244858 7.2588725 -1.8534317 7.89825 5.5410347 -3.189224 -6.635793 3.4142003 10.887988 0.5703319 1.9496793 -0.3480871 6.8996897 7.445536 -2.218186 0.8419786 1.7021706 4.9408255 8.203684 -11.25601 -6.251001 6.697824 -8.544396 -3.3654363 2.108876 -4.3175154 -11.169597 3.4909322 -0.10179123 -1.2140633 1.15659 5.39061 9.328654 -6.584438 -6.6404476 3.5958948 -2.7773993 -6.1612897 3.219223 2.5775976 10.028805 9.850741 -6.0296164 -1.3981813 1.0055268 7.813002 0.9835874 0.94694227 -2.7000413 -1.9238464 7.0909066 2.4610815 -7.3837585 -0.70054066 2.1903563 1.6111839 -9.964033 -2.167109 4.7893257 4.361623 -8.600221 2.1791039 1.890388 3.689657 6.072827 5.876165 -0.89016837 -3.729147 2.6120994 1.3565747 8.78731 2.1589234 4.5729904 3.2052076 0.38091293 -2.6236992 2.1901042 5.7531033 2.1843536 -2.480861 3.961437 -5.482494 4.7208147 -0.06815271 -1.359859 3.9983227 3.2958636 -9.1202545 4.4956975 -1.4211422 -0.27658677 -2.78819 1.9761184 -1.4854181 2.4846742 -2.6914825 -6.7759724 -0.029820591 -9.840032 -0.5575211 -1.2991166 -0.9830291 -0.019026209 4.207326 3.8402197 5.537711 4.1338115 -2.461594 -0.3363455 -1.5387632 3.4357808 -0.3472925 -5.123429 -8.844937 -2.1018429 -3.994457 -5.620165 -0.7872916 -1.7574645 1.2251122 -0.34227437 0.31121278 -6.626916 1.9714049 5.3576527 4.455642 0.5815183 0.198878 -0.050297678 0.71530193 8.380395 -4.32768 -5.073128 -6.939737 -1.6804408 -4.5767374 -5.1950903 0.7671166 -3.0048509 -1.8672421 1.9317014 -2.6645305 5.87315 0.7718943 -1.5425445 -4.8166375 0.35124588 7.640583 5.4402795 4.198983 0.43903735 6.387159 0.9227696 -4.4887457 -12.229999 -1.8239331 -4.9593377 6.2677956 5.2494082 -0.24078855 -2.792665 -1.0691378 11.05129 6.6182203 5.2188606 1.41151 10.53674 1.4423311 0.23037942 -8.088756 4.681601 -0.77689373 3.2184525 6.59899	Plakortolide Q is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
11197	2.5554068 2.9898891 1.0847211 -7.738885 2.6943805 -4.483844 -2.0989385 7.0456853 -6.3741536 3.3257928 4.8657203 -9.917436 1.1972277 -4.3477435 -2.518208 -4.9032607 -2.296064 6.3405757 -9.164601 -1.426508 -5.7048826 -3.7520776 0.711009 -15.392025 -1.8119675 9.382179 0.29327977 8.534904 -6.747531 -5.515934 0.93809444 -5.2097263 0.09668256 6.775451 6.1853566 6.724655 -6.5870204 16.610374 -2.4587398 9.068868 -3.280468 -10.3060465 -0.3103369 -1.9163985 -11.454626 -0.49397823 -3.5136132 3.6305857 -0.5404522 7.2161 7.2382274 4.4416027 6.2355294 7.1121635 4.797842 -8.436166 1.8562366 -2.1658514 1.6596375 -3.2900684 -2.252108 -12.580244 0.9784782 14.203433 7.407419 0.35849506 -1.7969332 -1.3677328 3.3734803 -2.4135668 -0.32149574 -2.9810755 -4.3408337 7.017482 -1.9618435 -0.26525941 0.043741122 5.9628305 1.0952302 0.943637 -7.5510745 -2.7399168 0.5981639 8.04776 2.4735677 -0.3961606 3.27335 3.4458435 12.69181 -6.6514487 3.0450063 8.604671 6.59027 -1.2890747 1.4158541 -1.7537209 1.33343 -0.76048964 6.087417 9.1702385 5.801604 5.41552 -5.6136637 -0.49702403 -10.344489 6.8928595 2.1778615 2.341716 4.3635335 10.203749 -4.7174315 8.085818 -8.568157 -2.0576365 1.0649675 -1.5638454 -0.44914907 4.4600525 6.3804045 11.061341 12.524401 4.948702 -8.631981 -0.9836484 3.6243503 -15.307736 6.756073 10.915386 2.0479994 5.969685 12.839214 -8.645198 -3.9191852 4.0546317 6.9922338 -2.8782876 6.1088715 3.8228698 15.166037 -1.5458126 -8.17026 1.9515159 0.521103 5.6050525 12.244239 -16.801495 -6.951444 12.232169 -8.851549 2.0343978 3.9410737 -0.71133065 -7.135993 3.4119027 -6.7554164 4.592496 7.062259 11.786729 16.263512 0.0043796673 -11.003519 2.409626 -6.742394 -8.246065 8.442685 1.5671157 6.5565953 11.08228 -4.7776256 8.3036995 4.6722503 9.243697 -1.5417606 1.127214 -2.8678415 -0.78814036 15.249064 5.331975 -14.667797 -14.828068 1.8280505 1.140638 -5.3319855 1.7632846 8.778712 5.7587914 -2.9503694 0.4983945 6.086393 10.808329 3.1711493 13.865057 -3.9588084 -0.6625173 -1.4767658 1.7989631 0.767349 8.447614 6.7491546 1.5514346 -8.876674 -1.1281252 3.6277912 4.312651 1.1818221 -10.042654 1.398051 0.5495241 -0.093013786 0.67416036 -4.9561267 -0.59924006 6.589001 -11.2114525 1.658552 -2.2073827 -9.386995 -2.3683681 9.966473 -4.385396 -4.285981 6.7848325 -6.4398537 5.611846 -20.642193 2.6230145 -5.438783 0.5715933 -8.040013 8.926485 -0.72562504 1.8362913 -7.143371 -4.8502874 0.039553057 1.077597 12.723678 1.1275303 -4.575016 2.197708 -1.4326833 -4.3246627 3.5249302 -2.0878484 3.324154 3.4776118 3.9839783 -3.2384644 -5.059976 7.9254007 6.952678 -1.969798 -2.3887892 2.522457 1.2755563 -3.312984 6.792152 -8.719736 -8.433751 -5.7542415 1.356833 -6.8715343 -0.71894497 -4.9526587 5.7200947 -0.41287842 0.772551 -9.238209 8.433856 -3.4624674 -6.88679 -4.5169907 2.409222 3.4977136 -0.5418073 12.119779 -5.6534486 -5.028478 7.6915493 -5.6591873 -6.687271 -1.7412739 -2.8046706 -3.91134 9.162729 4.2881536 2.0727115 -0.15885656 7.284978 6.4630756 9.927966 2.3525212 6.2464433 0.5486114 3.7195828 -8.477026 7.4001417 -1.1161376 5.809866 6.529593	Tetracosanoic acid is a C24 straight-chain saturated fatty acid. It has a role as a volatile oil component, a plant metabolite, a human metabolite and a Daphnia tenebrosa metabolite. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tetracosanoate.
101575888	2.929248 8.746624 -4.7387824 -0.37430963 -3.3706481 -9.76517 -10.779863 0.12682408 3.6850505 5.3413143 3.5263805 -5.797724 -3.0964506 14.05812 1.2785636 1.9998311 10.096164 1.2379673 -6.6648726 7.381387 -4.5121827 -3.6025674 -10.272131 -3.1235025 -4.8239956 -0.7003585 -0.49016988 11.695029 -2.3611026 -4.659215 1.6592093 -3.488677 2.2766168 5.7660184 6.4719267 -0.89986944 1.0955381 3.0852556 -6.712295 -1.7788666 -5.491356 5.146411 10.136818 0.26644027 -1.959803 -6.247195 5.71832 -3.5090063 -2.124456 1.0126296 7.668188 -6.6011147 4.8503003 0.13648677 -2.0911431 1.7901533 -2.204565 1.3849251 -5.2228184 -1.2633834 4.422534 -2.2834926 -6.3890915 8.43008 -1.8209101 -3.0179105 -0.36754176 4.7533946 -1.8160709 0.08664513 -2.3903632 2.5745053 -0.3872857 -0.071496174 4.6075993 -5.426535 -5.724454 10.710758 8.359907 8.492588 0.44329923 -3.9187603 0.464122 7.5525637 -1.4484512 -5.345004 4.467693 -4.4790635 13.040539 -7.7567163 -0.31712103 -3.1596978 -1.4532065 1.1623133 -6.39454 4.8494234 -1.7520171 -0.26987103 -6.987064 -1.7224892 -1.3532087 -6.7960405 -9.998843 1.2141356 8.482647 3.7810185 -0.88009346 -7.9124455 -4.7126365 7.272528 -2.9919426 -1.2451348 1.8111305 -2.4502878 12.8099575 -6.7057896 0.034856435 1.5055377 7.3867517 6.075748 1.2697484 0.58894837 -6.161 -0.5454489 11.0020895 -10.975613 10.510579 6.3933573 -2.6174593 7.1884103 3.7159743 0.9209567 -10.595653 4.520677 14.484734 3.9324415 5.061862 1.601819 3.854868 10.314058 -2.6927176 0.20706853 2.940215 3.0081184 7.122748 -1.6187366 -6.6459203 7.8490376 -5.1584644 1.6406062 5.982233 -3.753417 -9.846616 0.39160243 1.1006644 -1.5320519 6.035799 3.1900384 4.8428316 -4.7672467 -7.974203 0.17105377 -10.947255 -2.348123 -4.7838507 -5.1964507 15.111285 3.9332898 -8.531017 -6.1976347 -0.4019066 1.0365026 8.368744 -0.09336287 0.5973303 -2.9524355 1.0185678 7.923229 -4.225323 6.8674364 1.5652024 3.172839 -8.322123 -4.4993505 4.435143 -3.4644186 -3.1869128 3.35237 -0.690187 1.8214324 9.512028 0.08927968 3.0381382 -1.7623944 -2.3551323 3.8595812 5.172512 -1.1090559 1.8821805 4.1603165 5.7005734 -7.2074966 2.7572765 5.7853823 6.9889627 5.848926 4.6654267 -5.237516 4.341509 5.7778106 3.0257347 1.4662372 -1.9910772 -0.2558594 0.6527389 4.222694 0.71465987 -2.1229522 -4.0535407 -2.9953117 6.458007 -12.4535 -3.2043185 -2.790254 -5.387114 -6.8376794 1.2008728 -4.0527663 0.31038868 -1.2154742 3.7804 4.016143 7.065801 0.15331048 0.21373087 2.4792178 0.010126568 2.5465536 -1.6421597 -3.8667624 -3.562853 -9.918598 -8.9639845 2.386973 -2.4336936 -2.9473195 4.4741654 3.9480486 -2.9659965 -4.193522 6.4162164 7.7701178 1.027976 -0.84811926 -2.218881 3.7522461 5.1790075 -6.1878095 -0.9882543 -2.7639883 -3.8762434 -1.665436 -7.231324 0.5802802 -9.112734 -5.3754086 -0.5337925 0.5629597 3.4199343 2.9797678 2.9988608 -3.785409 -2.3413174 11.588876 11.102997 -2.9532974 1.7963564 1.5293021 -6.0963106 -4.762183 -12.202424 -5.586467 -6.0777745 4.8237658 2.8779635 -8.099611 -5.743685 -0.65356386 6.87599 1.6029471 1.0553719 -1.3201331 15.52494 -1.4545563 1.6553409 -10.015537 3.2860558 -3.91691 1.4339713 6.8159785	5-hydroxyvomicine is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a tertiary amino compound and a hemiaminal.
46937142	1.8564727 3.3223848 0.7613651 -6.199674 1.85389 -5.7337174 -1.2320364 5.294702 -6.18672 3.3710465 5.011806 -9.077362 1.5194005 -3.6903858 -2.3598762 -4.5258336 -2.6319747 3.7658837 -9.549673 1.0518234 -5.9713345 -5.5268054 -1.5034715 -12.547443 -1.5151479 8.141295 1.1112279 7.204776 -5.9652414 -6.1096053 -0.33928242 -5.0237412 0.5149789 7.1959624 5.262805 5.7564697 -5.5851355 12.864189 -0.62101346 8.700144 -2.6785364 -7.1599374 0.50275123 -0.5671543 -10.801578 -0.19870538 -1.7748703 2.5379965 -1.9966172 6.538066 6.97446 3.4330559 4.278923 6.0796576 4.7958746 -5.4840436 2.2365148 -1.1776187 1.0876027 -3.2417932 -2.1395316 -11.139026 2.367766 12.809972 2.1754727 1.7424296 -0.14518838 0.28059042 0.88412386 -0.20656005 1.0046185 0.09134272 -4.843068 3.6804037 -2.471644 -0.12044265 -1.3049006 3.8344703 0.08396965 2.366549 -7.303118 -2.3229363 0.38607663 7.100792 3.1855493 -1.7877908 1.3154074 2.9996514 9.085012 -3.9074388 1.1803343 6.197502 4.011521 1.3415749 -0.1142855 -0.89773387 1.4853823 -1.1076796 2.6711137 6.3723607 4.6907964 4.9855223 -4.0590954 -1.2176607 -7.8969007 3.5239983 1.2846514 1.8714489 2.3355644 7.4901414 -3.7735074 3.2122066 -8.263038 -0.8185393 -0.29504263 -1.0587517 0.54457265 3.9049914 5.55016 9.180625 7.9182115 3.1735113 -6.836825 -1.346117 3.1172192 -11.134409 8.095587 9.101136 0.49472538 4.118702 11.712882 -5.324405 -4.116078 5.071764 6.547741 -1.9862463 2.60959 2.9273617 12.9581585 0.090990424 -4.753456 1.7866473 0.69778633 6.0357604 11.887527 -13.593524 -5.9004154 9.947683 -6.994574 2.3377795 3.3092265 -0.5819713 -6.391239 2.8917005 -4.5813947 3.379552 5.6602 9.285326 11.830573 -1.8283365 -10.010364 2.2213972 -4.449783 -7.6354194 5.861228 -1.1049656 7.1493063 9.294836 -4.5352745 5.1237173 1.8994077 7.86153 -0.25610656 0.86662155 -1.7373947 -0.9547902 14.889868 5.1317945 -11.910206 -12.79941 3.2476435 -0.31319872 -6.0459943 0.97275704 7.5936685 5.870873 -4.181079 -0.61124384 5.517021 8.145881 4.0867786 11.330334 -1.2796737 -2.6833696 -2.6204104 1.7056533 0.61308855 6.614285 5.3913116 -0.095934644 -8.184435 -2.9380379 2.8759384 3.5045648 0.7531146 -6.496641 2.2058852 -0.05359769 1.925025 0.64715123 -3.0977647 0.03538863 4.8705955 -7.4712086 2.6525304 0.20746653 -8.333091 -1.8931218 8.180165 -2.4144454 -3.489738 6.52929 -5.6756687 5.1419945 -17.464594 2.524135 -5.409208 0.52527034 -7.0346675 7.608024 0.74757713 3.725531 -6.185388 -5.06668 0.89833945 1.4870989 10.165536 0.04211962 -3.1027286 0.23138249 0.2201291 -1.9764451 2.3134875 -1.7536597 1.9732729 0.358641 2.7886624 -3.4635324 -5.2207685 5.255658 7.081002 0.24927793 -2.3925996 2.1111724 0.13111842 -1.4101171 7.4287796 -7.4818363 -5.254991 -4.018982 1.5568566 -6.746026 -1.6315681 -4.4091263 5.2938437 0.3922798 4.1169457 -5.460284 8.381951 -3.420716 -5.4843273 -3.3111444 3.7856858 5.326231 1.8085772 7.599645 -4.0075483 -3.4587517 4.499755 -5.293987 -6.356634 -1.3477335 -1.7758663 -1.2981324 8.277277 3.207299 2.048601 0.18381618 6.380755 4.2501283 10.260916 1.5791892 5.467112 -1.010084 2.554897 -8.124149 5.9122205 -0.09962697 5.2466006 4.877934	S-palmitoyl-L-cysteine is a palmitoyl-L-cysteine in which the palmitoyl group is attached to the sulfur via a thioester linkage. It is a palmitoyl-L-cysteine, a S-palmitoyl amino acid and a S-(long-chain fatty acyl)-L-cysteine.
5282032	-1.8428187 5.003731 -5.4312086 1.4411606 -2.0246742 -9.699001 -3.722794 0.10844537 3.40444 9.137676 2.4106488 -3.4599166 -5.7033076 13.652303 6.5387473 -0.5824355 8.164786 -3.8382008 -21.666613 8.473968 -7.274958 -15.736226 -8.2818575 -0.40883097 -6.471306 2.9865024 -1.9125624 9.84471 3.2234645 -11.306994 4.518715 -2.4529135 -2.7250116 9.930726 17.456144 -1.2838911 -4.80618 10.296809 -4.763926 -3.6005006 -7.6231318 5.9759483 4.789748 -5.1119537 -1.4348135 -6.572196 0.5356518 0.16723408 3.3321288 14.468099 8.2361 -7.190647 12.29253 -1.0076815 8.861692 3.0964074 -4.218368 3.6456358 -5.6613693 -0.08386581 2.5764308 -2.5008087 -0.74643606 13.354225 -5.583097 -0.8861722 4.784405 6.6160684 2.2640197 -6.547065 -4.444052 2.476783 -12.291438 2.5158987 2.3490305 -5.837473 -9.769213 11.203875 3.3157485 6.512434 -8.340937 -0.51314116 2.3186667 6.8046093 5.4083257 -5.3831162 8.016259 -5.273985 10.876904 -6.6618085 -1.4789709 3.8861785 -1.3266387 0.2904448 -5.0479717 1.8582886 0.8648624 3.8486454 5.1608543 -6.7247443 4.2529817 -8.633903 -8.751938 1.0695145 9.614332 6.059199 -1.3848428 -7.219717 -5.2028794 5.2539577 -9.809636 0.6285982 -1.8347862 -4.732478 10.840676 -7.206172 1.2228445 5.4367137 7.4924526 4.8953567 6.171255 3.0527031 -6.881336 -1.1063606 10.099603 -19.630291 18.19737 4.366671 -8.230901 9.281393 7.661643 2.619701 -14.901998 13.123912 17.031113 4.596406 6.754154 0.8538625 7.684534 12.351075 -4.691025 -1.8200985 -3.2069929 2.1942787 9.770522 -0.42627612 -3.8586833 10.454339 -12.505991 -0.08294472 3.8135824 -0.83123636 -14.307109 4.403005 -2.5358381 -4.9995294 13.655231 3.5730238 10.930804 -8.4697895 -12.231346 2.3711257 -9.606387 -0.37272713 2.657658 -2.0507534 18.43414 11.387169 -12.29948 -1.7078699 6.7491302 11.576301 3.8340335 4.296691 -3.2504478 -4.912749 4.4617267 9.527637 -2.4401684 2.3283906 -5.7746477 3.8248668 -8.042448 -0.89813477 2.3941367 -8.069098 -4.5843787 1.6833267 2.0915177 -0.100616835 4.819474 4.594772 2.0651832 4.397972 4.5905633 -0.058288515 3.601247 0.14517431 1.309635 7.8032246 3.7754772 -4.5397644 3.762353 10.565984 3.8673248 2.132823 -0.30234393 -1.7787204 -1.280601 4.2214994 2.7434564 -0.2352953 0.757113 -5.525969 -0.46628255 6.633629 2.45699 1.2819088 -3.6658235 -5.5129337 -1.4566826 -7.2412004 -1.3626399 3.9727163 -4.710314 -8.788342 -7.5489483 -0.16069382 1.4199387 0.62767076 3.758772 1.4206939 4.852843 -1.1558341 -2.0828924 2.4780045 6.368158 -2.2401927 -7.8877387 -8.050268 -5.5256834 -2.1039352 -2.9533873 0.97857475 0.21585788 -0.67975765 2.7053478 -1.8458351 -3.6031375 -9.234813 7.315025 2.2352724 -4.1596003 8.559709 5.0523405 5.6043954 5.9646635 -9.706276 -3.2314787 1.664696 -7.288144 0.48053133 -6.9768567 -3.3057837 -4.8573093 -0.80374014 3.5631826 -2.0177076 7.985423 4.5661626 -0.1312577 -5.8669405 0.06659448 -0.8168781 8.897115 -0.70831954 -1.0511794 -1.7325538 3.5439677 -1.4940407 -9.157463 -4.073872 1.8721399 8.902695 3.6111789 -8.142599 -5.915372 -3.4750917 10.107137 4.5236406 -2.6527586 -6.8742204 15.530952 -1.4847828 -1.6023188 -14.337775 2.6501665 -3.88118 -0.55977935 6.1391296	10-deoxymethymycin is a macrolide antibiotic that is the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexoside of 10-deoxymethynolide. It has a role as a metabolite. It is a glycoside, a macrolide antibiotic and a monosaccharide derivative. It derives from a 10-deoxymethynolide. It is a conjugate base of a 10-deoxymethymycin(1+).
35021040	2.7178986 9.448688 -1.0110024 -3.4456186 -3.1844685 -6.883749 -7.4359317 1.3334126 -7.710044 8.852404 8.756978 -5.490565 2.075319 5.6296263 3.087169 -3.1630569 4.9874578 3.9063923 -12.32771 4.1125164 -4.513727 -6.428475 -2.1442013 -6.6567492 -5.172242 6.5472507 3.1568022 11.712056 -2.194261 -7.179373 -1.5313317 -6.775515 -2.587558 6.1870866 12.117141 5.491933 -0.340215 7.111711 -2.3344166 4.040173 0.2479385 -4.9341984 2.3498912 -1.5242848 -7.204675 0.563651 0.2803785 0.649671 -2.3045063 4.6562405 8.742825 2.8758802 8.207377 4.4753575 2.7107034 -2.6088545 -0.931574 -0.61981785 -0.5544979 -4.0989 2.1522155 -7.274417 -2.0529923 7.9630036 1.592124 -1.0181441 3.621747 1.9939528 3.9117002 -8.677143 3.5660677 1.9339228 -5.654669 -0.33173883 -0.35542944 0.90329546 -4.0713463 7.365943 2.8084366 2.1392453 -2.8174944 -1.2668457 3.2374623 6.893773 2.2566864 -2.2591205 -0.6468802 -0.990052 8.09598 -7.0750666 2.2781427 2.6460934 6.5448895 -2.3452785 -3.090305 2.3485749 -1.6152098 1.268056 -1.1757638 -0.46974915 2.671518 -2.1549268 -6.471785 -2.5761101 -1.689113 3.6342916 -1.5093796 -0.63225543 2.2516139 6.0413375 -6.2700677 -2.1913521 -9.954899 -3.804762 1.3492163 1.0058839 -4.303957 4.585057 5.2816324 6.7308307 10.427043 -0.5509178 -0.15517646 0.29915893 8.486773 -15.231523 9.723261 10.723359 -5.612134 7.932277 9.835249 -3.8072686 -4.689103 1.1314523 7.9962115 -1.7555336 3.862301 0.9444863 9.164695 4.214414 -0.5061345 -0.47863635 1.531409 6.77693 8.255189 -9.929092 -2.0125663 6.0999646 -6.297698 -1.29384 0.15408382 -3.516165 -12.123959 1.6128981 -2.2802277 -0.44614795 2.495849 6.581738 10.234096 -4.1665096 -9.6648855 6.3120403 -1.1749781 -5.687162 6.7940745 -1.3053194 4.0984144 7.5083594 -5.3847322 3.3647456 -1.2212479 7.809867 0.56850487 2.1066291 0.17440906 0.026804522 8.11017 3.5185254 -3.1231012 -2.5742412 2.0472207 3.3363771 -7.4494634 -0.89380807 5.9650626 0.10150139 -6.045925 -0.1347829 4.0702224 6.1336226 3.4503937 8.850669 1.0079703 -1.5658903 0.9395548 5.082534 7.1355133 3.4776015 3.8556437 2.112446 0.030010223 -1.7866364 1.9592761 1.6567101 3.3179584 -2.4822445 1.3995852 -6.200699 3.53466 -2.0358298 -0.8392594 3.5295775 6.438129 -7.8399677 4.05531 -2.4501536 -1.0118227 -5.532469 2.7087994 -4.5699134 -0.69710076 3.114429 -4.381262 4.0640063 -12.382809 0.9871859 -5.6972837 -0.504011 -4.3734984 2.9841576 4.7276506 2.29197 0.9830316 -4.912042 2.5991228 -1.3939499 8.600133 -4.007724 -6.1837077 -7.71206 -2.8799706 -2.3996587 -0.5246307 -3.437016 1.398597 1.874539 -2.6603222 -0.06125058 -5.0742693 5.333658 8.96907 2.9748445 -2.3881419 4.050488 3.839349 -3.5400305 10.324766 -2.1140842 -7.484818 -4.429441 3.2709308 -4.4479656 -4.8170614 -3.0614204 -0.53333545 2.3773851 6.5847106 -3.967168 6.5124454 -1.8435376 -3.7866914 -1.0051374 -0.44707406 1.8205061 1.658886 8.337252 1.2562637 1.2499497 5.2077394 -5.1671114 -7.415059 4.2551985 -1.7839321 3.2147057 7.08962 3.9940245 -1.675008 -1.9300947 6.787378 6.004614 2.6886783 1.1450205 6.6476946 -2.2009466 1.5885584 -2.7523737 3.814585 0.5876696 1.2818391 2.5314205	Prostaglandin A3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin A3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin A3.
9546798	8.107401 18.439901 4.3103786 -12.331314 1.7224274 -13.829382 -11.233194 7.606268 -15.756097 12.876019 23.43367 -14.312213 6.7744246 -0.7269033 0.19042192 -7.3180103 6.810296 14.179712 -25.533583 4.231835 -6.385653 -4.4170966 0.26676068 -21.795137 -10.921599 12.443377 1.1296363 22.975662 -12.213 -12.974551 1.4250503 -11.256099 -7.2542315 10.555714 25.426962 13.638247 -4.6141915 25.610003 -1.8270704 11.572587 -0.6627443 -18.363157 -5.529756 -7.3662415 -21.943323 2.923295 -1.6569272 6.390164 -4.708943 11.597423 19.443819 10.363856 14.64983 12.587668 9.705736 -15.055927 -0.45402947 -0.8978256 -2.0606022 -10.476471 -2.0894294 -21.589233 2.4688053 28.322275 7.98558 2.7683516 3.4752316 -2.2613263 12.253209 -12.404262 5.126983 -2.0773273 -12.278136 9.009373 -3.6331766 6.0503855 -8.255091 18.448456 7.5993085 6.8339086 -11.531613 -0.59751505 2.957429 19.837595 4.6361904 -0.779086 3.8533683 4.628789 27.160688 -18.09433 4.412227 9.175572 16.05517 -4.801204 -5.2475786 -2.5828137 4.3881927 -1.3454546 10.263083 12.605013 12.730287 7.7065406 -11.824332 -2.2113056 -19.852865 10.0067425 3.0973942 -0.026029453 9.321889 20.817015 -11.314356 4.656159 -22.876741 -6.9946384 2.2289639 3.9034524 -13.367143 12.182148 14.757416 18.476925 29.440557 3.4377196 -5.6310434 0.6799326 17.27134 -39.79514 22.796991 29.093832 -4.1721234 23.166937 24.13176 -16.002249 -10.738986 11.033197 20.648909 -7.13299 9.927632 4.190322 28.351763 8.351202 -9.422147 0.10101068 3.1515832 10.279167 23.90124 -34.173157 -9.202215 27.628077 -20.627111 0.97431934 5.0557933 -0.50453615 -19.909681 4.475132 -9.733091 8.100645 8.759407 24.015646 34.144493 -6.8794274 -24.408321 8.439051 -11.099373 -13.093098 20.253756 1.050847 12.358006 22.038094 -11.201969 14.033527 7.045034 18.208288 -0.9457365 4.6295643 -2.7974346 0.43303874 30.923582 8.891949 -19.265898 -18.174906 1.1170238 5.1040673 -10.12883 -0.010211408 17.51682 7.6851873 -4.724331 -1.6277008 10.832949 15.615281 5.7362037 27.199137 0.5111239 -3.3160048 2.2168777 8.694004 9.992808 11.831235 10.073301 5.281269 -9.935183 -0.08069896 8.11166 5.1202345 8.775989 -11.593151 1.3461351 -5.7172837 3.5069942 0.23597534 -9.943256 1.5465398 13.896828 -20.17928 3.4108455 -3.0033426 -3.9866173 -9.933648 18.772709 -7.4763603 -9.389827 16.983814 -13.705576 10.021213 -38.717205 7.04032 -17.200254 -2.0797791 -11.882713 12.501414 8.636359 6.6787 -7.816244 -12.993863 4.765132 2.9146872 27.485552 -3.9986677 -15.712458 -7.3776116 -2.80638 -2.9743326 6.4509454 -6.290499 4.4899387 7.7253804 -0.9285124 -2.0105305 -6.9171324 23.420982 17.221178 1.5408311 -2.02633 1.8885256 7.884193 -8.643048 16.88644 -14.352304 -17.354092 -10.513572 8.771827 -11.580788 -4.8810854 -10.897132 12.609497 0.07780348 9.477164 -10.255618 17.646336 -7.5977507 -12.14734 -3.9492939 3.5471969 1.9795095 1.8760135 30.264566 -5.834758 -7.038822 17.289944 -8.036975 -10.513752 4.406338 -9.882592 0.31680185 18.524078 12.399188 5.240525 -10.139043 14.131383 12.392509 14.179589 2.9424922 13.696165 -3.1093957 11.695191 -9.066824 5.721089 1.722007 4.272777 8.740712	1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an octadecanoic acid. It is a tautomer of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
102256096	4.4781938 5.425761 -0.25961164 -3.4022384 -1.9338742 -5.950853 -6.258415 0.83884263 -0.1726568 5.963009 2.8569782 -4.787409 -1.520546 4.937172 -2.0368142 1.2165757 5.156101 1.1139255 -8.247698 4.7177134 -5.808023 -4.254848 -5.0215445 -7.6471224 -6.737932 4.8751163 1.4283438 11.796928 -1.5759758 -3.8576381 2.1292372 -0.16659205 -0.30771196 5.478759 8.380641 -1.5632197 -4.3492227 8.352994 -3.9340348 0.73022187 -5.364588 -0.8886732 3.4529707 0.9456693 -3.2190924 -4.802322 1.3870956 0.28589892 -1.6979842 7.229439 5.3287296 -2.7332926 6.027781 0.32743305 4.63153 -0.08672997 1.7802817 2.2337203 -1.8802234 -0.0684478 2.1495383 -7.260295 -2.4847999 10.257667 0.54934424 -2.786514 1.5146743 2.4908767 5.667251 -3.6620557 -4.0929203 3.226835 -3.1467826 2.692942 2.178052 -5.4351664 -5.307603 7.5123324 2.4165428 3.557052 -4.666819 -3.196849 -1.1181133 5.2480783 3.108391 -6.152809 4.3516717 -0.75040424 11.475355 -5.77079 3.6350188 2.0903645 1.792444 1.9579737 -2.7513168 1.6810386 0.3859449 -1.3821113 1.8264496 0.49353293 2.7189102 -3.636051 -9.372698 -0.5044435 1.7539086 4.7193427 -4.1086335 -5.5305696 -3.7314246 9.349857 -5.1445737 1.1882826 1.7486382 0.6711014 4.5402007 -4.2811923 -0.015352599 2.8974476 4.8521576 4.842362 5.122965 2.4117348 -5.106339 -3.2584226 5.7034664 -12.334234 9.801622 5.414986 -2.7287138 8.805655 7.4484186 -2.5879908 -6.601005 5.0005703 7.4226933 0.23728299 7.188619 4.465463 7.9195867 5.1496387 -6.406886 2.1502192 -0.20703623 3.1681507 4.5237837 -6.703247 -4.134745 8.940144 -6.977727 3.5637398 0.777215 -0.2974522 -4.569113 1.1855874 0.54342085 0.43958825 7.445311 6.5396357 9.592055 -2.5457308 -12.139242 0.7559463 -5.7488976 -5.1401215 -4.154242 -3.203105 8.369786 5.9797077 -5.211298 2.3381104 0.40178263 3.4528787 1.7307996 1.7149533 -2.49636 -1.6367494 5.45478 8.151961 -5.156099 -1.8047748 0.6182246 5.92668 -5.5275326 -0.09686113 6.4420853 0.536783 1.1559811 -2.090776 4.500409 5.6428866 3.9499836 8.631135 2.9077077 -2.626334 0.024250481 1.8753664 2.9554515 4.3130846 4.0359426 3.7661948 -0.5393879 -0.44410294 4.9746842 6.0291185 5.0381813 1.6720262 0.7210716 1.7396572 -0.7169186 4.8204308 -0.88445807 -2.0546918 -0.76150227 -6.7956643 0.548397 3.0199418 -1.6423998 -4.918737 1.6142861 -1.5786103 1.9247615 -3.027851 -4.0515194 3.5360765 -4.935596 -2.7410429 -4.608048 0.33861285 -3.4506247 4.7202 -0.010926604 -1.2384179 0.71306384 -0.8344222 2.0005903 3.4832783 6.1824 3.048229 -1.2008315 -1.8861531 -3.2814198 -3.4421194 -0.9239788 1.0705262 -1.7527275 0.048382193 1.7590089 1.9617466 -0.92393106 -1.1984714 5.050981 -0.8538328 -1.6409307 2.549821 0.8313178 5.010644 5.2173448 -6.457888 -4.354535 0.17215857 -2.1757088 -1.4117324 -2.183735 -2.1320786 -1.1304709 -2.5425825 -0.8919704 -6.1479855 5.645779 -1.0590303 -5.2599206 -3.0264568 -0.97965145 2.3474355 6.840146 2.3321552 -3.4802148 -6.20727 0.81461895 -4.733467 -7.0573316 -4.7346754 -1.2057037 -0.4735845 3.2118068 -4.7174587 -5.147978 -4.2949367 8.119061 2.9971151 2.927941 -2.0054452 11.081664 -2.366992 0.81640905 -8.196473 3.6297455 -2.6437652 3.3079855 6.5968866	Methyl 8-(tetracyclo[6.4.0.0(2,7).0(3,6)]dodec-10-yl)octanoate is methyl ester of 8-(tetracyclo[6.4.0.0(2,7).0(3,6)]dodec-10-yl)octanoate, an octanoic acid, which is terminally substituted by [3]-ladderane, a structure consisting out of three fused butane rings and one fused hexane ring. Ladderane fatty acid methyl esters are core lipids of anammox bacteria. It is a ladderane and a fatty acid methyl ester. It derives from a methyl octanoate.
20439360	-1.0955976 4.809964 -0.1371958 -2.683546 -3.1122112 -6.0810523 -3.829468 0.6500418 -2.8532166 0.9159521 4.5247836 -5.3139925 -1.4576674 2.5566597 0.7386663 -0.35413986 -1.2691362 -1.2044984 -8.837424 2.5315204 -4.8067355 -3.7039201 -1.518876 -3.063579 -3.1285841 2.4077127 1.7627242 3.1580749 -1.299111 -4.541441 1.9265478 -2.9349933 -1.4840162 3.6035068 4.663764 3.1526847 -0.93422407 1.6060799 -2.5027058 1.9254581 -2.2471347 -1.0301671 -2.3765879 -1.1898267 -2.6440911 0.97443444 0.61136365 1.6100248 -1.7143917 3.6874328 3.681418 1.5613573 1.2248094 1.0890993 2.0014613 0.73719347 2.0855165 2.7753394 -0.9508636 -2.7718978 0.39888516 -4.630596 3.7856748 3.3721275 -1.2633059 -0.42844787 3.5376887 0.60578144 -2.3439078 -0.31770283 1.5298445 4.2200108 -3.1406324 -0.08954128 -2.240057 0.29103437 -2.9561644 0.7619467 1.1262995 3.6007404 -2.5510504 -1.4048239 -0.0894496 2.3811846 1.7360716 -3.9941406 2.1001797 1.4483732 4.935704 0.14817849 -0.80980337 -3.7066035 0.031724565 0.16833098 1.0145518 3.7010298 -0.43773535 1.0006242 -2.5120676 1.4048134 2.8257105 0.09184928 -2.5631602 -2.6119561 1.9215938 -2.4282668 -3.027483 4.4595695 -0.32998323 0.021126818 -1.3779844 -3.861556 -2.910189 -0.8135616 2.0920537 -0.8377042 -2.5144384 2.9084187 1.5872977 3.219972 1.4436299 1.5101814 -2.9493494 1.6872135 1.3216935 -2.9246492 3.7658143 5.6492605 -2.7636366 0.96958435 3.095667 1.5401306 -3.4877946 0.9944146 4.221114 -2.8381019 -1.4170476 -0.7679353 5.317927 0.050303668 -1.9311298 -0.9446096 0.12892085 2.9337118 4.0884 -5.3971195 -0.75216895 1.5688586 -1.2666291 -0.55030954 0.30392388 -0.6479436 -5.417215 2.4673731 1.7178266 0.2511748 1.9606572 3.070038 3.039666 -2.0716262 -1.929891 0.41774344 -0.28905106 -2.714432 2.5388126 0.80944574 4.719692 0.024641708 0.3164211 1.1851033 -1.2996987 4.8730655 0.706006 -1.692753 -2.7407405 0.89856195 5.201453 4.2943316 -2.6007116 -5.5232587 -1.2771354 -0.58450323 -4.1402626 1.3002424 2.1583982 0.68472683 -0.41917038 -0.26643747 2.5663652 2.6711602 2.0143828 3.432146 0.6930557 -1.9021254 1.6489487 1.2733521 2.0932658 1.033642 0.59278274 -0.79546285 1.4787009 2.0549142 1.385434 1.041973 2.8676186 -0.051378112 -0.45520812 -1.1770743 2.6957247 -0.89148986 4.0251946 -0.5368407 -0.03199961 1.9242926 -0.5858957 2.7026951 -0.8128652 1.3137978 1.9553645 -1.4002665 -0.9867221 -0.3386805 0.6905901 1.2324903 -3.6477718 0.035368484 -2.2845294 1.2901119 -2.724259 4.221572 0.0003190888 2.2057617 -0.9275473 0.36701494 3.6277559 -3.7886934 0.4071476 0.031945366 -2.922376 -2.9602737 -1.0903524 -0.36642465 1.2334187 -1.4772128 4.523847 1.887976 -2.1604674 -1.4922727 -1.8862584 2.0715005 3.269114 1.5363319 1.0215019 4.8612347 0.25844312 -0.86244684 1.638626 -0.49603304 -1.1927862 1.8767737 1.9717686 -1.6778828 -1.1753112 -0.1637128 0.4073785 1.7625171 3.4930975 0.8412412 3.6242957 -2.4766283 1.5565321 -1.9743302 -3.8841891 -0.9485853 4.712657 4.271587 -0.00387533 -0.7014282 0.7892795 0.40011525 -0.058948517 1.4311769 0.70683444 3.1014256 5.6666017 0.054426476 -3.3787882 1.6173269 3.3237894 2.4617612 2.0969925 -0.32722792 4.276369 -6.267839 -1.8565747 -4.292602 -3.3148122 1.127545 2.5804112 0.86953247	1-iminohexane-2,3,4,5-tetrol is a tetrol consisting of 1-iminohexane with four hydroxy substituents placed at positions 2, 3, 4 and 5. It is a tetrol and an aldimine. It derives from a hydride of a hexane.
70680329	-3.4747286 11.54553 5.4131465 -2.9094768 -3.6692493 -26.693901 1.8312947 -1.2588713 13.298708 5.937656 1.7735498 -7.36712 -11.496566 6.965453 4.764028 -0.79432917 7.9418697 -10.054702 -30.51211 15.784554 -8.259678 -22.603405 -15.250125 -7.916554 -9.6921215 4.237177 5.742213 9.451802 1.5428072 -9.512798 4.2906733 -6.2249517 2.149302 13.021838 20.827044 2.557836 -7.4368095 13.621788 0.73220325 1.0050515 -15.05844 6.473271 0.98620254 0.1092727 -5.4183965 0.4831553 -1.4068009 10.513593 -5.353496 25.680475 11.429071 -3.3871179 12.5733595 3.8716514 16.69808 2.479733 -2.816004 16.063877 -4.274596 -4.070689 8.323358 -11.253266 3.4281673 12.063395 -9.2334 -1.5368739 8.904018 4.9737806 -1.1244931 -8.862838 1.226008 6.7593803 -14.532413 3.6634152 0.08757377 -6.9981446 -19.222734 14.092949 0.93931264 4.568485 -12.709735 -10.958533 -6.1980553 4.8655214 8.373451 -5.6066365 11.551845 4.593086 12.473242 -2.2800083 -0.22164519 -1.9328026 -1.0889877 5.9204783 -1.8631196 -0.26965988 10.794566 3.0054612 -3.798703 -5.5396395 13.453311 -2.0589118 -18.590376 -3.7478683 11.699919 3.2672732 -4.9189873 4.851945 1.3419333 7.9434104 -9.472659 5.1006866 3.2949736 -2.8553264 19.86635 -12.691327 -6.756593 8.292733 13.74872 10.770375 9.450288 5.138059 -15.897525 -4.9322824 9.963327 -21.988796 18.781666 14.222365 -15.538397 10.692964 -0.009469148 8.866143 -19.947865 20.443241 28.765377 2.7734125 4.738571 -3.528484 25.376701 16.618898 -10.213266 -0.9414142 4.556205 7.5193663 27.620733 -14.04701 -10.537593 20.570871 -14.210192 2.2440467 7.6025352 7.0679984 -15.565073 5.48577 3.5720906 6.991202 25.026806 14.224872 24.909615 -6.7150564 -23.02513 -0.81695324 -11.980302 -1.5646224 5.1859126 -4.1885796 36.075996 8.227007 -15.14402 1.0582879 9.277122 14.254177 12.326275 -4.222238 -5.64622 2.01194 22.183376 20.133602 -5.780072 -3.1956413 -12.914035 0.16178298 -14.995987 3.8254461 2.9077854 -2.3140795 2.9306045 -7.938548 6.9027433 -0.09313019 11.108836 8.463722 4.737773 5.686511 2.3274038 10.66068 6.9058175 2.8295786 4.1263046 1.616978 0.8667686 0.98070586 7.904409 16.359238 7.9287167 -1.7967173 0.23753431 -1.192558 1.3977306 9.967411 6.226762 -2.300089 -9.277049 -3.2610493 -3.7797463 10.293461 -4.903052 -0.9761985 8.858206 -6.632884 -1.3788503 0.28534317 -2.5518794 14.972873 -9.956615 -11.326667 -11.735943 7.623861 2.5485697 8.390225 1.8557696 4.28004 1.960767 1.6024466 -0.46365336 -0.684926 12.252635 0.6119682 -19.543425 -11.213822 -2.6578798 -1.0484049 -2.097824 -2.5917475 12.046733 1.0212909 -0.27195528 -7.374379 -5.303513 -1.6191256 7.823334 4.837922 -8.170365 8.7023535 7.6105657 8.675734 1.9880484 -17.090267 -7.3764706 5.1037498 -8.8665905 -9.486253 3.4819806 -0.31026524 2.275743 -4.642349 10.158278 6.165273 14.206461 -5.243968 2.5513005 2.2903392 -1.9763596 2.110911 20.406393 19.127043 -3.288649 -8.649553 7.0538173 7.7799487 -0.7517768 -0.9350365 3.5834203 0.8303336 13.504816 -11.131442 -8.639888 -3.023798 15.788551 3.6787186 9.231325 -11.45703 25.443338 -4.6206093 2.6655388 -23.198044 -3.8881683 -5.7106543 12.347968 7.4189663	Alpha-KDN-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc is an amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
11115853	-16.86166 5.6545205 -21.692558 6.3327413 -20.869797 -18.717022 -5.299881 -5.741959 -0.3279214 5.135148 0.6838578 -35.475166 -4.826474 26.92204 -10.823139 -3.0952253 7.8552 2.8970692 -30.287882 9.380947 -21.12777 -8.447448 -13.489624 -12.4323225 -14.195365 -0.46808943 1.0086613 31.15572 -13.947042 -18.25862 4.8212605 -19.53426 -3.2531304 22.472134 28.469244 7.0809493 -7.8377113 -10.574293 -22.080677 4.3528023 9.315264 2.0614572 -9.32333 -10.158391 -25.004387 -16.198883 9.583289 10.794744 17.55261 13.413295 15.15533 -6.893344 9.400329 11.315412 -6.9139557 -5.04416 3.0268073 -3.8286703 -9.982002 -12.146164 -3.2442644 -9.629202 2.868576 27.474474 -9.583226 -4.3443494 25.260706 24.888514 1.5351267 -0.62328005 -5.6905446 12.952255 -22.418648 -14.041802 6.825529 -15.751696 -21.944107 29.9433 20.96641 27.255651 0.6885544 -3.7503996 -1.5678203 31.67882 3.4175162 -6.153778 15.021454 -5.8766503 39.521587 -27.61281 -9.142506 -6.0427017 6.628527 1.8511534 -18.131907 31.483006 -0.45953953 14.466922 -3.0554707 2.8284862 -3.5169218 -14.391156 -24.161524 5.596067 17.498474 1.7486055 1.2354139 -4.943127 -14.70033 28.517681 -9.409903 -21.34071 -31.463001 -13.8906765 21.178074 -3.979102 5.401784 11.448671 17.77666 21.420849 1.2267197 -0.40907153 -15.435795 6.3187537 17.610065 -29.826017 42.945164 20.792862 -0.1331225 22.85503 30.777248 -17.39992 -28.713469 15.418814 30.700613 -3.3021352 15.479038 15.632721 21.412943 21.308409 -10.463452 -10.373326 -9.958962 14.820322 29.286186 -10.53046 -10.595897 21.202366 -15.460721 -10.70319 0.9356627 -12.241056 -56.287415 11.6735115 1.0007101 -19.748564 17.845243 13.309576 18.56242 -19.77987 -14.640429 12.2337055 -37.792877 -14.008717 3.0078342 -13.880797 33.931183 24.378366 -14.739218 -18.604727 -6.8047166 30.770966 18.168985 0.45778626 -11.055444 -21.0728 13.9337435 38.69269 -19.188725 -2.63416 2.3045173 3.5993085 -10.688754 -13.762109 19.92992 -19.077595 -5.376355 27.307655 13.673743 12.868345 17.194242 18.199463 9.419723 -9.4453745 1.8848627 7.5795407 6.752163 5.7759814 4.2388883 12.297903 7.51825 -15.802396 8.110078 17.107685 4.548659 11.411358 12.737727 -23.114 2.175616 -2.1061506 18.741356 -6.062562 6.2649918 5.7307277 4.6522665 14.146695 9.164344 -0.11544625 -13.857477 -2.4551246 9.420319 -32.15037 -9.477772 -3.657332 -36.654743 -9.296845 -4.0109134 -11.093043 -16.82155 3.0524492 9.875479 11.500141 3.4853606 -3.7679315 12.199925 -8.121386 13.010607 -2.7076933 -1.2116988 -8.969387 -9.270283 -12.376391 -2.7047093 -0.47579736 3.9953592 -4.593186 1.5920757 -1.0187042 -9.629168 -3.7872899 32.317207 17.302551 -6.7176476 8.184335 -13.312746 6.7313056 13.102884 -10.787086 -3.2705889 -0.0712204 -1.4129015 -10.475509 -30.976446 -2.1477447 -13.538824 8.75971 5.584626 5.084418 15.503087 10.091742 8.924172 -32.873672 -14.49775 17.245846 18.521797 -8.564902 9.297485 10.2851305 -10.1043625 -25.31897 -42.2263 4.424424 -19.805645 20.79723 22.934776 -8.202529 -14.901068 7.309701 25.694407 7.935209 5.084452 -8.107594 38.03445 -23.77995 -6.4391437 -26.603191 0.85264426 -1.8173028 -7.4124513 10.21631	Cyclosporin A metabolite M21 is a cyclosporin A derivative that is cyclosporin A in which residue 4 (N-methylleucine) has undergone N-demethylation. It has a role as a drug metabolite.
71581050	3.5251315 13.265184 2.8911743 -1.1772285 0.8542173 -17.83049 -0.21871097 6.2367167 11.374303 3.523965 6.6509204 -6.933682 -5.5843267 12.55246 2.3115637 -3.592494 5.472682 -1.0141257 -21.902447 10.596091 -9.07295 -13.714271 -12.500825 -3.8386202 -10.914839 0.7781646 -1.8046006 9.265588 -2.30987 -7.863635 0.36062717 -2.1532094 3.3745697 7.282443 15.546176 1.1452487 0.38956377 9.236042 -2.880856 -2.5470755 -9.187646 4.8304 0.5525756 -5.10589 -6.350264 1.2722074 3.3158398 2.1957085 -2.2176816 6.3187547 13.013293 -5.1253076 6.3328724 3.6188354 9.920377 -1.3303624 -4.8436217 1.0193235 -8.508792 -2.934328 3.8111653 -5.3544683 2.0138545 9.089875 -3.4416983 0.31593204 3.513564 4.318219 3.7243447 -5.513485 0.5118905 4.468041 -9.775724 4.532492 0.696179 -1.9041628 -13.520099 11.608561 2.344463 4.40464 -4.8029985 -8.813238 -0.80916303 2.0886865 -1.2838082 -2.8383627 11.020054 4.75152 10.1768465 -6.4503207 -0.37222433 -1.4552095 0.9758175 0.57831407 -7.2630415 0.8334788 9.035927 0.45169178 1.6406875 -0.94950396 6.3112617 1.8420758 -12.863897 -1.2413077 6.5135517 0.33443576 2.8436785 -4.1897902 2.0754194 10.956746 -9.393211 -1.2663355 0.34320343 -1.5068358 17.213654 -2.8919811 -2.254661 -2.5322733 10.481133 7.1859884 10.6403885 0.26017845 -18.335844 -2.3787909 8.181842 -17.778921 16.161308 10.365225 -2.9496744 11.681706 2.239181 2.36193 -13.275622 11.422257 22.01616 4.9737916 11.141681 -0.2687233 14.8532715 13.417007 -0.30964792 -1.6971341 2.2537851 5.063422 19.505033 -7.348205 -4.321627 17.804205 -11.014037 0.51178634 10.02049 4.1261134 -16.5879 -1.2504059 -0.85494244 6.5367546 14.673377 10.583797 13.076156 -6.414908 -9.518171 1.5690157 -14.07165 -3.9507606 3.8916852 -7.226841 25.116476 5.7930923 -12.748219 -2.206342 8.059079 9.836792 7.965538 -6.443993 -2.5942373 -3.0916836 13.60985 5.948526 3.2104692 2.9265 -7.4578304 1.2361375 -10.30845 -1.5971048 4.273941 -3.8917012 1.2102172 -3.2940533 1.4231219 -4.6960173 8.909859 7.0390534 2.8189812 1.42815 -3.106206 5.106979 5.430417 -3.2649155 -4.2825437 0.84445494 -4.217179 -5.621164 6.309691 12.897021 8.66404 3.9860294 1.772531 -1.7630755 6.0136085 10.231968 3.0613778 -1.8240204 -6.0601673 -0.64403224 -3.5566993 4.6014123 0.12823208 3.9429681 6.610269 -2.4180892 -3.1025558 -9.421471 -3.6142886 4.0323505 -5.056488 -10.545489 -6.297589 -1.8057206 3.276827 -2.562788 0.70890933 5.3111777 2.2899768 2.6490388 -3.8963122 -2.4887538 9.524636 -1.07758 -8.074269 -5.4039173 1.6743155 -5.4412384 -6.302008 -2.8938172 8.565897 -1.35655 1.3288532 -3.0332386 -1.4260522 -2.679428 5.940305 4.119393 -0.21353275 3.4173636 2.553291 8.557739 -0.58108723 -13.361555 -4.3254113 1.9033185 -5.2558956 -3.3923998 -0.3618258 -0.06846362 2.2664616 -5.4797983 2.6825743 1.5819316 4.0389323 -2.9305277 2.9996557 2.233156 3.1354442 -0.8348356 14.916089 10.481997 2.4715862 -7.145192 0.9044606 4.919676 1.2990924 -9.153249 -6.734088 1.668661 7.2630243 -9.941208 -4.583071 -7.0409274 8.378106 2.0361836 3.6742945 -4.3287973 16.912971 -4.0345573 2.9466186 -10.755085 -4.651621 -1.5424176 5.901867 6.8775854	UDP-alpha-D-apiose(2-) is a UDP-D-apiose(2-) in which the anomeric centre of the apiose fragment has alpha-configuration. It is a conjugate base of an UDP-alpha-D-apiose.
86289681	8.202305 15.52253 6.22213 -18.204483 5.4394407 -13.166369 -7.8411617 15.625381 -12.802756 11.353035 17.471212 -18.250156 6.5534663 -7.9664044 -2.9725454 -11.80272 1.1986936 15.998913 -25.834887 0.6102299 -13.16501 -9.422064 -0.2555747 -32.575916 -9.085293 18.384016 2.519609 24.401178 -16.615744 -16.29548 1.4630091 -12.721161 -3.8779445 15.940125 21.309383 15.29164 -9.990199 35.95519 -4.9888883 17.103506 -6.079174 -21.168243 -3.3319526 -9.315476 -27.542448 1.0881716 -4.450915 8.20169 -3.3496988 15.28461 20.909895 9.848399 16.254494 14.90423 13.373219 -19.84577 3.0895193 -3.6209226 -0.44966877 -10.28723 -3.669432 -26.291033 3.8987503 32.966526 13.726736 2.1885204 0.47787914 -5.0097094 13.139813 -5.503873 0.7489859 -2.3827925 -15.43997 15.600619 -5.510054 3.003527 -6.7037396 16.822485 5.507961 5.0907426 -17.339087 -4.811926 0.5587165 18.09451 4.7235236 -0.57850385 8.5996475 8.998142 32.30216 -18.13216 6.060892 15.787362 17.419952 -2.2478404 -0.8049572 -3.4398575 8.056197 -2.8382406 15.720321 17.450775 14.898494 12.953972 -13.830093 -2.153371 -23.55475 12.166204 5.1090765 -0.08339192 9.828261 26.19802 -13.859131 11.345398 -23.86651 -3.9868336 3.5703511 0.7223973 -7.6206117 9.992258 15.307678 23.699818 31.449238 7.5072412 -15.657677 -1.3822459 13.090856 -41.74197 22.432913 29.864613 2.0506577 22.230865 30.575552 -17.805977 -12.085298 13.715744 21.4049 -7.3646054 11.41493 7.7950864 36.205685 3.90511 -15.529786 2.0884266 0.20636244 13.293734 29.036009 -41.090435 -11.510244 30.505003 -24.50487 3.7680314 8.408293 0.241241 -19.826057 7.2143345 -13.586482 9.87372 16.444437 29.111734 40.64461 -5.6236925 -29.795967 6.220271 -17.135725 -18.596363 21.560566 0.17645524 16.879623 25.218977 -16.318855 18.492819 12.326769 23.088375 -2.6806462 3.4653902 -6.689953 -2.781161 37.223495 13.501322 -29.207901 -30.806053 3.7919688 3.935066 -12.272651 4.0635185 19.755875 12.732171 -4.68397 1.2244805 12.690437 21.012598 5.9578776 35.204243 -4.8740706 -2.8002703 -1.0984145 4.473258 6.4742613 16.870228 11.251612 4.635582 -19.27841 -2.9589891 10.734385 10.932705 5.035471 -17.316021 2.3993123 0.46172568 1.86401 4.6712556 -11.975589 -1.4753494 13.62624 -24.299133 1.7271435 -2.31984 -16.18479 -5.243222 25.456104 -7.8284974 -9.66551 17.837828 -15.806967 13.5931635 -46.733475 6.0878453 -14.515496 1.9652915 -15.437041 16.485336 3.0142233 6.9837484 -14.738428 -14.7481785 3.0765102 2.7400045 31.798632 -1.5340028 -12.772772 -0.5396506 -1.3055756 -5.2438426 8.890787 -7.8943853 8.589388 7.661493 5.293515 -6.6416545 -9.437808 22.155504 17.75485 -2.565093 -1.8393781 2.9661562 4.1287804 -7.4669037 17.721083 -20.758337 -17.22421 -11.733929 6.01467 -16.022911 -3.253528 -11.935752 16.942984 -0.84845805 3.4500077 -13.993111 20.20333 -10.351492 -13.550149 -8.097198 6.7040086 4.273239 4.6032934 30.8441 -11.107607 -13.688958 18.69611 -9.96438 -12.347402 -0.9349259 -10.268385 -5.6336594 23.010519 10.866865 5.619082 -6.9158006 17.37088 13.3026 22.32254 4.706408 15.7704 -1.4491081 11.817698 -16.994274 12.387161 1.245649 10.131071 13.947995	N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as myristoyl (tetradecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid and a tetradecanoic acid. It is a conjugate acid of a N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
91856538	-9.065126 16.279926 5.9882135 -3.0843425 0.4080325 -49.508347 2.0755966 0.4461338 21.443323 8.08482 8.154591 -14.363688 -20.367086 15.642419 13.435594 -8.711405 5.7853355 -16.94365 -56.0478 26.37006 -20.798244 -31.493507 -19.835426 -12.786448 -18.612265 1.7351916 3.820562 16.364138 -3.0363214 -13.299189 2.970773 -5.9211783 1.7937825 22.869879 33.242958 6.5654373 -12.679191 25.060595 0.9677685 -1.8882931 -19.707829 7.524191 -3.2146976 3.1239624 -11.918542 -2.252806 2.4903393 10.274771 -4.0814376 46.35975 17.124271 -0.15863359 23.983892 6.9464226 28.704748 4.3879275 -10.149913 21.512688 -9.468412 -8.479075 9.372415 -16.453012 5.003443 13.434671 -19.905811 3.3643627 13.35283 6.4937944 2.988143 -11.99099 4.4613743 7.239507 -19.098408 8.247893 -4.5524454 -14.144332 -39.147728 28.364828 3.325097 15.148597 -18.244284 -15.873674 -10.419339 11.1654415 10.707495 -9.259358 10.545277 9.80404 22.972456 -6.0617194 -3.7247708 -3.7323744 -5.405296 9.852304 -2.9513762 -4.8440175 22.561867 1.345735 -0.23431836 -2.4296174 13.273227 0.53237844 -29.50633 -0.6678959 14.467517 4.948539 -7.8494544 -0.5420413 3.5254655 10.479173 -25.598804 7.0342326 5.132392 -5.9866176 27.955383 -15.263703 -7.614332 15.60283 16.9947 23.155643 22.943512 7.968662 -26.370756 -13.392855 17.130486 -39.858967 40.440235 17.79009 -24.400124 17.396503 4.633322 6.1104965 -24.100863 35.95746 40.56127 5.93221 13.546793 -9.030698 34.1579 25.338158 -19.78623 -2.521499 5.5458117 7.59672 51.745975 -18.072264 -17.451897 35.10058 -23.818731 1.120957 20.612743 2.814175 -14.79672 5.3446026 1.2858677 13.400188 35.08014 17.659403 41.062225 -8.532673 -36.383224 2.279067 -21.162521 -0.1940487 11.39992 -6.3183727 56.768166 14.691689 -24.396986 0.47950655 21.48609 27.361137 17.58456 -4.618378 -8.400483 2.8534057 36.05475 32.259487 -9.590288 -11.221674 -19.840122 11.70347 -22.184687 4.672404 6.8232636 0.24337327 5.7231135 -12.458661 10.772352 1.5545819 17.93279 17.381208 10.143353 12.751746 3.1125314 7.144939 10.422714 5.3445706 3.0284307 1.651123 -4.89979 -8.655191 17.843054 29.805954 14.242284 2.3512874 -5.4094276 2.4731073 1.1154453 18.617441 1.1804115 -8.42041 -17.090742 -6.7891874 -8.147866 18.949694 -4.1351743 -2.774103 8.645661 -11.792761 -9.554529 0.24886036 -7.6121807 19.871517 -10.785257 -20.434542 -20.352682 12.737196 7.7166443 15.379963 1.8028517 12.221157 2.8215923 3.9492269 -2.3435342 0.14353237 25.668283 0.5343241 -35.5214 -13.350921 -4.508829 -4.012289 -0.68451244 -5.8901157 16.374018 5.8810873 6.5168138 -19.171091 -9.478508 -4.453856 7.3314886 10.893689 -7.2067137 12.468774 7.354551 12.451234 2.362861 -29.232443 -10.587577 8.36779 -9.06025 -13.284867 8.442005 -2.2492104 5.0855684 -11.715948 13.531818 12.26342 18.494408 -2.9376569 1.0737913 -4.012486 -0.12133218 7.9022603 37.167492 28.32234 -3.6127188 -16.630636 18.3283 8.321361 -5.385669 -6.4596486 2.4187663 9.455865 29.66123 -20.076345 -6.1980886 -7.952573 30.411125 8.804895 19.436567 -17.527576 39.996807 -11.4484825 5.7242646 -31.433302 -9.983833 -7.5315075 22.499365 9.560418	Alpha-L-Fucp-(1->3)-[beta-D-Galp6S-(1->4)-beta-D-GlcpNAc 6S-(1->3)-beta-D-Galp-(1->4)]-D-Glc-OH 2NAc 6S is an amino pentasaccharide that is 2-acetamido-2-deoxy-6-O-sulfo-D-glucitol which has been glycosylated at positions 3 and 4 by 6-deoxy-alpha-L-galactopyranosyl and 6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate, an amino pentasaccharide and a member of acetamides.
23426095	0.4359344 1.3562397 -1.0186896 -6.0748477 -0.63427 -4.012097 -0.35628748 3.748127 -3.2792187 1.7485471 1.5275578 -8.665107 0.14348438 0.020929247 -1.6145301 -3.3228047 -1.5122844 0.24554083 -5.499876 0.65161335 -5.3407106 -3.0029676 -1.8446604 -8.257266 -2.441703 3.422956 1.0731511 7.3325286 -4.185847 -4.2867274 0.3446343 -2.9782913 -1.3873731 5.344968 5.3401046 4.5509863 -3.3531094 6.563043 -2.861982 5.197893 -0.78459454 -4.495609 -0.7375097 -2.2811084 -8.452727 -0.61341393 -0.9167291 2.4361188 0.27015215 5.3996625 3.7514954 1.4364009 2.8627322 4.3398438 2.6141489 -3.5633652 1.9712 -1.0422778 0.4594018 -2.9095407 -1.7897106 -8.273596 3.1823564 9.154069 1.1500105 1.53407 1.8197575 0.56957185 1.6012113 -1.4776053 0.059500307 1.8610985 -5.2386427 2.2204106 -2.2956426 -1.044227 -2.1194808 4.330286 1.6195705 3.010105 -4.5266156 -0.044341743 -0.67148435 4.910978 2.0205274 -2.2630398 2.2076821 1.8747008 8.934228 -3.107334 -0.33853203 3.1421676 2.5382953 -0.5379406 0.19889341 1.7750382 -0.59873915 0.8669729 0.717419 4.264401 2.4004426 2.384003 -3.3422265 -1.3910981 -4.4873896 2.863883 -1.8820553 1.4801203 0.6297312 5.7660365 -3.4602456 0.7848243 -6.4554825 -0.83650875 -0.5701591 -1.3153529 0.5826029 3.445148 2.7294269 7.279205 5.8249817 3.6192727 -3.9610925 0.9918872 0.19069543 -8.084546 5.601552 7.879996 -0.7125343 1.575276 9.121493 -4.1960034 -4.329509 2.1873202 3.0011258 -2.100217 1.0685849 2.8775122 11.029089 -1.2053908 -5.2516456 0.4402929 -0.5069798 4.2251534 5.9829097 -11.170831 -3.5516758 5.1019697 -5.110051 0.95154214 0.23113413 -2.055648 -6.9553037 3.9368615 -1.1004691 -0.4077911 3.393515 6.386152 8.200017 -0.43960962 -6.151853 1.6812437 -2.874988 -6.056102 2.1796408 -0.5258253 4.781415 5.474046 -3.2333407 2.7094266 1.1272168 6.4213414 -1.2049794 1.6087453 -2.468834 -3.0050497 8.144306 5.2303867 -9.297515 -10.512724 2.8257089 0.114315435 -2.9824023 2.0558145 5.566069 3.8401525 -2.3871489 2.1977663 2.983013 7.571275 3.059067 8.615744 -2.0800865 -2.6874034 -0.4820321 -0.1978837 1.3639839 4.6487913 3.4013004 0.85111326 -4.125525 0.54312533 2.3875368 4.500778 -0.23704101 -4.6804523 1.9212323 0.031306617 1.8420119 1.060583 -1.1523596 -1.1707871 0.22527511 -5.3226094 0.22251372 -0.7159679 -4.2590218 -0.5893842 5.4943724 -1.6602352 -2.5654156 2.6759589 -4.1426916 3.0176501 -11.765715 1.2313395 -3.1129053 2.5059779 -5.066868 5.424536 0.9552051 1.529979 -4.714553 -3.696812 2.8641512 -0.17420518 6.3874145 -0.05605486 -2.117898 -0.15182956 -2.4580207 0.41766477 2.095841 -1.1363045 2.6496215 1.1363974 0.2727474 -1.7500162 -3.809988 2.077244 4.544655 -0.4154483 -0.92969024 2.3495562 -0.25147814 -2.004306 4.0885277 -2.997483 -3.3487854 -0.74962234 1.1742281 -3.3125358 -1.2231973 -0.72997546 3.4196453 2.244671 1.7991968 -3.0679371 4.120727 -2.387874 -2.5452733 -3.581177 1.0320197 2.151322 2.9440408 4.5437613 -0.78329545 -0.2800886 2.3466465 -3.312984 -5.8609266 0.80907094 -1.0618457 -0.37236464 5.790931 1.3101419 -1.1544883 -0.15555482 4.5922084 2.9151447 6.6331797 1.9461263 4.5073967 -3.008745 -0.9049915 -7.4841194 2.1294246 -0.07429875 2.6612258 3.7459478	10,13-dimethyltetradecanoic acid is a branched-chain saturated fatty acid comprising tetradecanoic acid carrying a methyl substituent at positions 10 and 13. It is a marine metabolite isolated from the Caribbean Sponges Calyx podatypa and Agelas dispar. It has a role as an animal metabolite and a marine metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid.
18634901	0.061786063 4.71101 -0.853794 -2.2913096 -1.1124613 -8.990122 -4.366277 2.9334307 4.3267007 2.555731 4.4552956 -6.8260045 -3.38246 11.047019 4.5166726 -0.85030013 5.856656 -2.9286406 -14.668427 6.1448727 -4.5112867 -7.998576 -3.7024732 -4.575835 -2.6489906 0.4732297 -0.80327964 7.4843774 -0.6503169 -3.778722 1.5025418 -0.55949676 4.5370383 5.4635677 6.102396 2.589149 -0.7214059 5.065608 -0.34186128 -1.2315056 -4.9216137 3.0031998 0.62629956 -4.2822185 0.940566 -1.2962213 5.540427 -0.57877225 0.18623182 9.702542 5.885616 -2.425989 4.4413176 2.751552 3.082154 0.82813716 -3.7468371 -0.41485822 -2.9555635 0.039264992 -0.14755681 -3.2494726 -1.8887815 2.1714993 -2.720209 -0.7340349 1.548406 3.2908936 -0.15293285 -1.9832817 1.1494871 0.8171147 -2.8086212 1.7399364 -0.41206852 -4.1372414 -8.974358 9.881497 5.367139 4.6421003 -1.7034112 -5.6388826 0.50286573 0.87346303 0.94499904 -1.5555543 2.3424184 -0.6475117 7.412573 -4.623853 -1.3741624 -4.5207577 -1.0639244 0.3594845 -0.2857055 -0.7487619 3.0250185 1.1513249 -2.7577841 -1.2610158 0.3757728 -5.364061 -7.627895 -1.2237248 7.1521997 2.6549778 -0.2908091 -3.8306928 2.2203534 1.7610935 -5.1253457 0.68833184 0.20459096 -1.0252991 10.351984 -5.6352262 -0.4947094 1.5448204 5.444329 5.9252887 5.530544 1.0241148 -6.5888567 -4.437419 6.5925193 -11.136974 7.203614 5.910866 -6.5915785 3.554521 1.148417 2.352191 -8.454058 4.1872306 12.174945 4.8785763 1.8834827 -3.458408 5.101237 9.844712 -3.4216268 -1.356268 -0.49608782 4.29397 12.06789 -5.338983 -2.9004214 5.7563987 -7.189609 0.20432344 7.424798 -0.82365894 -10.431876 1.7657025 -1.9397804 2.42895 8.475047 3.3238673 5.4603605 -6.964481 -6.2342057 -0.2481871 -4.66306 -2.8863406 6.209906 -2.3467371 13.341925 5.7262354 -5.09587 -2.8320742 2.7522936 4.432368 6.4773617 -2.6330183 0.3623715 -1.0723943 6.4891467 3.8540416 -3.276511 2.342839 -0.46584532 0.073202915 -8.467499 -1.079538 2.1754282 -0.8597781 -1.8927441 -1.0047079 -0.19176576 -0.5255759 6.174859 0.1638903 0.7076263 1.7470822 -3.5649917 0.92882663 2.0667272 -0.18713135 -1.0309768 -0.78429794 0.62336016 -4.2045436 2.4282415 6.0027966 1.2153718 0.75665057 -1.7660394 -1.9222814 3.00745 3.7191708 -0.7589208 2.496939 -2.2561054 0.100738704 0.870299 4.0649753 -0.25871488 2.7860367 -0.7161877 -4.717728 1.0767478 -6.6397595 -5.3925757 -0.0097242 -4.3103166 -3.6847239 2.8580303 -0.6817461 2.6954982 -3.7755415 3.369288 6.999895 3.228842 -0.65730315 -4.126193 -0.7719009 2.186304 1.780569 -3.521295 -2.9509296 -0.057423383 -5.5921097 -4.26159 0.46363294 3.000699 -0.768777 3.3018377 -0.68880594 -4.352711 -0.4949141 1.6929799 4.604306 1.0190991 1.3650886 -1.0663397 2.9538631 2.5043752 -6.658305 -1.1074094 -3.9381688 -2.842352 -3.1201494 -2.1767013 4.118933 -5.150397 -1.4809911 -0.16326393 0.10506657 2.065619 3.55106 2.9514613 -1.9582113 -0.23536253 5.6130815 11.628731 1.9139018 2.7699971 1.1650388 1.8596144 1.1379634 -4.955228 -6.2756667 -2.5028362 5.2043986 4.75817 -5.5818133 -1.1417209 -2.1996899 8.102935 2.3758442 0.6415173 -1.5446856 11.237922 -2.9212868 2.2996907 -7.9848 0.22849375 -2.291569 1.7734898 3.6031976	4-methylumbelliferyl alpha-L-arabinoside is an alpha-L-arabinopyranoside having a 4-methylumbelliferyl substituent at the anomeric position It has a role as a chromogenic compound. It is an alpha-L-arabinopyranoside, a member of coumarins and a monosaccharide derivative. It derives from a 4-methylumbelliferone.
86290059	-2.7869093 3.9175584 -1.1814371 -7.178977 1.8757448 -9.197699 -1.3196242 5.2878127 -3.7318447 1.0082753 5.242868 -10.905801 2.4172685 5.2352924 -0.29694244 -4.700993 -3.9009566 -0.3453812 -14.464401 5.5658197 -9.117731 -8.620993 -5.8596106 -7.25565 -5.2194977 5.1673 0.7953102 5.350061 -3.8490787 -10.099793 -0.7671651 -5.5975466 3.6685247 6.2500563 4.408918 6.1504726 -1.1600668 8.887626 3.3226004 9.65564 -3.9197967 -2.5964355 -4.061264 -0.9155408 -11.273647 1.6765883 2.9300337 0.7968624 -2.8652105 4.227996 6.915379 -0.031235367 3.58857 4.096556 7.946459 -2.2997942 3.4779165 -0.38076508 -3.0092478 -4.2454796 -2.615465 -5.4613323 7.6464186 6.7837067 -6.618502 6.42961 2.917926 1.8846141 0.9247174 -0.4823444 1.2402451 7.0550876 -8.054839 -1.1185107 -4.5794625 1.2197149 -6.970971 -0.9540745 0.9603318 8.721437 -5.7149043 -3.680959 -0.8034411 6.446562 2.8070414 -3.3768144 2.639959 5.2659616 4.796712 1.3572322 -4.9305205 -0.15911184 0.6373041 2.4936004 -2.292074 3.8455043 2.5426128 -0.27985203 -5.2497606 1.1261005 3.0776553 1.6439989 -4.393281 -4.6831026 -3.4033816 -3.5945945 -0.747164 -2.0874865 0.5722306 6.6891975 -5.372835 -5.3998632 -8.13957 -0.56997925 3.4932716 1.0380878 5.738394 4.7230945 4.9729877 6.912338 5.638313 -1.7649708 -8.434028 -0.56302094 3.4780824 -10.12504 13.549652 12.416851 -0.18224663 2.2885208 10.648253 -0.3688899 -7.7768292 4.806266 8.592252 1.9480255 -0.9515788 -2.828739 16.757914 0.97439826 -2.2371469 0.35949606 4.5078573 9.016751 12.364758 -11.808314 -0.83227307 6.031349 -8.747758 1.9162158 3.676528 -0.8050548 -15.453801 1.0558255 -1.6262645 1.2906485 8.898002 5.133822 9.003564 -3.6491668 -7.296537 5.8425937 -4.6978884 -9.038604 3.5999427 -11.384908 10.036047 7.0267715 -1.9919835 2.1232502 -1.0420625 5.007668 4.269901 1.0858558 1.5489292 -3.3637757 15.264358 5.843494 -7.855984 -12.160149 8.204947 -2.7788556 -5.910955 -2.3280911 11.380911 1.2416086 -9.3740225 2.9109318 2.8536475 4.6891375 16.19703 10.934566 1.3986839 -8.100557 -4.5087914 0.22564405 0.09417765 3.171269 1.9725683 -4.8266826 -4.778994 -4.0525827 3.9182642 2.658357 -0.356635 0.38551474 4.5578046 0.8478787 8.574291 5.809106 0.95032775 3.9456007 1.183565 1.9738694 5.393519 4.6564193 -6.7943015 3.4859338 5.6412435 -0.33179826 -0.18782169 0.31043604 -7.6765575 1.6752547 -13.164951 -1.7203553 -2.3844962 -0.85148567 -4.674358 2.1104803 0.49954018 6.6310744 -7.209359 -6.5111003 5.478679 2.9282598 5.899717 -0.43177873 -0.97649795 1.3428359 2.8798466 -0.89774156 -1.098891 -1.8471463 3.0240948 -5.0117254 -0.20850807 0.02403766 -4.2624993 2.0326097 6.980868 7.154027 0.5113065 5.584159 -4.7772017 1.2870091 8.418309 -7.094504 0.88584167 -3.2081704 1.7610242 -7.9201193 -2.781507 -0.73707384 1.5823386 2.9518025 4.7128897 0.44132912 7.278321 -2.9982471 -3.9816568 1.9670211 6.4543095 9.017892 10.150956 -3.3864472 1.5795105 0.83896136 -3.8822324 -5.716822 -6.0464053 -2.9211426 -2.4801197 3.4873264 8.793997 -2.5294921 2.9970317 -0.06416412 4.3615203 -3.2574725 14.603704 0.47738877 5.9936604 -7.2488275 -1.8353968 -8.087758 -2.1578896 4.1370115 7.0694165 2.9381113	N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine is a non-proteinogenic dipeptide formed from L-gamma-glutamic acid and hercynyl-L-selenocysteine residues. It has a role as a fungal metabolite. It is an ammonium betaine, a dipeptide and a sulfoxide. It derives from a L-histidine. It is a conjugate acid of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine(1-).
25206503	-3.6417415 8.872155 5.427512 -0.71228373 0.7687912 -25.33184 2.886587 -0.78608125 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.500392 -10.976693 2.816549 3.4184935 7.470147 2.0028825 -7.3593216 3.055158 -2.343244 4.1032004 11.104006 21.169403 0.19313943 -6.79157 12.531483 3.3900175 0.27957863 -14.058364 4.786516 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463825 26.483078 8.889222 -3.8604295 12.765242 1.8578576 18.888319 0.13692938 -4.987327 12.330558 -4.583943 -3.1429791 5.6783204 -9.356169 1.5735579 6.6827927 -7.780188 -0.2158545 5.5155535 5.3411765 -1.6555718 -9.703211 1.2744743 6.075592 -12.320818 5.235711 0.20912445 -8.515176 -20.865133 13.982514 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194477 -0.50835365 -0.63993907 4.3442273 -1.9256668 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918538 -17.53771 -0.68950176 11.661287 5.1059155 -1.4943489 2.90046 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.9877646 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570824 10.235924 -0.11029601 5.890707 -15.353362 20.516405 26.683113 5.5546026 6.6991653 -4.364279 19.973495 17.067009 -10.59051 0.043942742 5.359038 5.687135 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367555 5.114836 -12.43861 5.0127115 0.21614589 7.2066507 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594612 -0.10320934 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.97272086 16.554815 16.061743 -3.8279228 -2.1670516 -13.540986 2.7911217 -12.452092 0.31195474 1.35331 -4.8303947 4.324677 -10.554864 4.408814 -1.2951686 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937423 1.545279 2.6700692 2.857987 1.4173591 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276876 -2.8442123 0.7935835 -0.20725223 10.26616 2.808643 -2.8236966 -9.599147 -4.775314 -6.6017227 10.4386015 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.9847477 12.499077 -5.117874 -12.324971 -11.976736 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162159 13.570319 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471718 -1.0291195 -2.8568513 10.682804 3.3170166 1.9003752 -8.680937 -3.494672 -2.4131582 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934175 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.244109 9.2020035 6.9119062 12.634853 -2.559824 1.4023806 1.0362087 1.3544112 1.3557961 19.317888 18.253464 -1.7847242 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369173 12.695848 -11.488305 -7.423477 -4.9910636 15.461267 4.7435975 6.320052 -7.491458 22.012423 -1.8381581 5.521445 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a linear amino trisaccharide consisting of D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position. It is an amino trisaccharide and a galactosamine oligosaccharide.
3083543	-0.3330329 3.5470743 -3.683059 -4.5409455 -0.79957545 -3.0091975 -5.1768584 2.5879629 -0.15919521 0.033120066 6.334052 -5.8422065 -0.28144702 8.717663 2.6580634 -3.1186774 6.746112 -0.065613836 -10.215593 4.56931 -3.1941073 -6.151718 -1.2733893 -3.6729574 -1.054938 -0.6208253 0.3240896 8.159659 -1.9894006 -6.350215 0.99653083 -1.8036524 2.401872 5.8410587 2.8821883 5.259212 2.7442455 2.4452302 -0.8810451 -0.96205765 -2.6728156 2.7391052 2.171865 -6.4801316 -2.2528248 -2.355969 5.5967717 -4.451095 2.2874188 3.5784817 5.2161927 -1.6294824 5.4298434 3.1816902 -0.06573871 2.462455 -2.7913659 -1.6856686 -5.221444 -1.1633358 2.1537547 -1.6053436 0.18390419 5.643805 -3.0768764 0.7539161 1.771109 4.422862 -2.310621 2.4078972 0.067767166 0.18755308 -6.4001045 -1.2256633 -1.3235649 -0.7630842 -3.6325972 5.586858 7.958388 8.542367 -0.14258797 -2.3497553 -0.09396434 4.256102 0.120825514 -2.346389 0.75409853 -2.5066345 8.324611 -3.4533834 -3.4328053 -2.9347284 -0.27008066 1.2455302 0.08402781 5.219415 1.1926348 2.7165277 -3.6807365 0.4157559 2.0925674 -7.383903 -5.604805 -0.475168 1.757674 1.6879724 0.5062831 -3.9163926 -1.2522917 3.402384 -3.8248515 -1.0143864 -3.8437798 -4.447374 5.5125704 -4.5519114 2.4632306 2.5502079 1.4351813 6.886565 2.6266747 -2.1987154 -2.3509998 0.4514557 6.935828 -7.583027 9.415415 3.4041913 -1.6975273 4.5242434 4.8006387 0.22776502 -10.177431 6.277463 9.229217 2.821804 -0.76410353 -1.6374333 6.033941 8.308213 -1.709329 -2.5012715 -2.9700685 1.3776542 6.660251 -8.154766 -4.9142227 5.4102855 -7.5164523 -0.8707524 4.6202145 -3.1803935 -11.148429 2.2489626 -0.53229463 -3.6260324 4.166934 2.1604488 1.5861691 -7.402648 -2.9388041 -0.045072496 -6.5179267 -2.8137326 2.5035036 -3.781474 11.666254 5.7485313 -5.289018 -3.8520107 0.6128453 2.253611 6.4873004 -0.14016199 0.08822743 -3.389525 2.8289535 2.8187892 -3.0076516 0.7575148 3.975422 -0.6955176 -3.8206673 -1.6531445 3.0616045 -0.7147483 -7.7969646 6.0034065 -0.7381016 1.2449851 7.609921 0.17357889 -0.46834245 -1.8970603 -0.8827267 -3.5656128 1.4663252 -3.4517362 0.9074921 0.2789238 2.7974973 -6.4115467 1.2524022 3.9391284 -1.6855325 3.1101465 2.1005216 -1.6818126 5.7062216 2.7444043 -1.0755616 5.8112445 1.8927975 1.8425553 3.4161186 2.0835452 -0.30014366 3.2929544 -2.691469 0.40344086 3.3581367 -7.740606 -6.566625 -1.0783015 -5.3690186 -0.29161143 5.4136076 -5.5584326 2.018722 -1.9763155 2.354937 7.4798436 1.8818008 -3.9169757 -0.14700967 0.3616975 0.43047914 0.21090823 -1.2929896 -1.3676074 0.87987447 -3.7314048 -5.249278 0.9034699 -0.96156204 -2.129192 4.8507814 1.9725089 -4.466143 -1.5342916 2.0193334 5.630475 3.9920287 -0.9244209 -4.7476215 0.7116296 5.1452537 -2.3763812 2.4282703 -5.4403863 -1.5162095 -2.0608568 -4.710854 2.3674846 -4.7952676 0.4000996 -0.67262125 2.766656 2.0695276 2.7608523 3.793757 -4.114929 2.6790466 8.363984 8.203946 -6.4680104 1.6170385 5.8922586 -1.458935 -0.21706986 -9.866273 -3.2209835 -3.3907642 7.2065973 2.776161 -1.5459824 0.5589447 -0.29976445 4.2998824 -1.4830445 3.7489557 -0.7089322 8.240386 -3.9905925 0.35970137 -7.796369 1.6616514 3.1795168 -0.1477784 3.4879692	5-chloro-1,3-dimethyl-N-(1,1,3-trimethyl-1,3-dihydro-2-benzofuran-4-yl)pyrazole-4-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid with the amino group of 1,1,3-trimethyl-1,3-dihydro-2-benzofuran-4-amine. It is an aromatic amide, a member of pyrazoles, an organochlorine compound and a member of 1-benzofurans.
11355722	-1.9456449 2.7506127 -1.3642151 0.1072373 0.62287927 -4.026739 -4.281444 1.105703 -1.629832 0.6807196 1.4349697 -1.7647716 1.983232 2.2414715 1.5531657 -1.4657328 2.752069 1.912643 -6.4941463 3.4160526 -0.85901916 0.2886874 0.20704615 -3.7354252 -0.5624959 -1.5128838 -0.6949053 3.715684 -1.6489791 -3.6797762 -2.1292083 -1.3040725 1.6706471 1.6706145 1.5519422 1.3669076 2.2963252 2.3923578 0.95962644 0.03415139 -0.56977266 1.1165895 0.23556039 -2.1198018 -2.4372177 -1.6994007 3.8486881 -0.8890138 -1.1127636 0.7850096 4.4388976 0.9376224 1.6674086 2.2328794 -2.3852067 -2.2655222 -1.5907971 -4.0500135 -2.4545197 -0.810475 -2.1089232 0.7718661 -0.28261086 1.3440846 -1.9654031 2.9932132 -1.3533725 0.0071936697 -0.35810578 1.8868624 -0.17023596 3.4672773 -2.165077 -0.1932927 -3.0740068 0.46923214 -3.482096 1.4446741 3.1404178 6.5142803 1.5723704 -0.8261619 0.2612052 3.7575083 -2.9006608 -1.136989 2.0041382 -1.8982878 2.9284878 0.24919987 -1.4514968 -3.6258214 -1.3061249 1.5083815 0.6884075 0.27374297 0.6960663 -1.3949869 -5.2981377 -0.37609598 -1.0310162 -0.58078396 -2.5180988 -1.8019956 2.0075245 0.30439904 2.3085284 -3.1994865 -0.6165608 1.9647543 0.57368004 -3.5671508 -2.8582864 -1.2803829 3.78688 -2.1687505 3.1702504 1.757974 1.105181 4.1691675 1.0870236 -2.5006971 -2.918362 -0.40601632 4.4770565 -3.4386399 3.452994 2.8237522 1.3914082 1.9672686 4.576633 -2.1314719 -5.1371946 1.9225882 4.350752 1.3421459 -1.9554796 -5.52198 0.65790194 4.9746327 -1.6836832 0.17129324 1.6696075 2.6880946 6.5134697 -3.5752256 -2.017235 1.167558 -4.4164953 1.8098565 4.2982936 -1.9149058 -6.574222 1.044975 0.36858663 -0.05470431 1.8695136 -0.47888607 0.09088172 -4.3104153 -0.24289058 0.6723483 -0.8488761 -1.3484125 2.3914344 -4.37458 5.6389203 2.5147612 -1.6042339 -2.7001326 -3.0789979 -0.9281929 4.308133 -2.2033083 3.6165438 -2.6903567 1.990498 -0.868411 -3.4058447 -1.925277 6.028115 -0.79166484 -0.9913554 -1.0391755 3.116763 -0.49894765 -5.9372354 2.3528454 -1.0116764 -0.18512367 7.0803046 -0.9422263 -1.1079091 -1.898321 -3.5495462 -0.46097183 3.387934 0.32981622 0.21370232 -1.5051749 1.0836536 -6.140338 2.1404612 0.6296489 -0.48130548 0.01696682 0.8735914 -0.87361175 4.1424212 2.195962 -1.3216197 6.221374 1.064599 -0.3517136 6.0166554 1.3254824 -2.9425542 3.0673404 -0.23689854 -0.96381927 1.8953178 -3.4223437 -2.8505123 -3.1310534 -5.210699 1.9388856 1.9289784 -2.1943965 1.6492777 -0.43761367 0.31041178 5.4187984 0.28713048 -0.15946084 -1.7718638 0.588843 -1.1928039 0.062407304 0.45782232 -0.52014184 2.239722 -4.048808 -1.9067012 -0.27046576 -1.1037745 -2.6322205 2.1329348 0.39698386 -3.3038714 2.862382 1.3261136 3.1957626 3.1863966 -0.25657433 -3.5550718 0.88804597 2.4676151 -5.222403 2.2869868 -3.6840203 -1.2612867 -0.9303996 -4.3864903 -0.17534071 -3.3412006 -1.2749224 0.82524735 1.4672966 1.177976 0.39921987 1.997757 -0.94590485 1.0669392 8.032931 6.6017838 -3.3501024 3.0001853 4.5948043 -0.5752851 -2.023971 -3.8449073 -5.671611 -5.263981 2.8798885 1.5478256 -2.3047771 1.929637 -0.68894696 2.3237367 -0.8641981 2.7708201 1.9225366 4.1869564 -1.7979071 1.6276807 -1.7071601 0.6389469 1.1435204 2.0091217 2.7461376	Indole-3-carbonyl nitrile is a member of the class of indoles that is 1H-indole which is substituted by a nitriloacetyl group at the 3 position. It has a role as an Arabidopsis thaliana metabolite. It is an alpha-ketonitrile and a member of indoles.
92136104	1.2967138 2.2109413 0.524724 -5.8342466 -0.077473864 -4.0808063 -1.5317756 2.9540467 -4.3476095 2.6029944 5.314256 -6.2734823 2.1491437 -0.9226986 -0.14900021 -2.8221788 -0.22760466 0.95999444 -6.052858 1.6287783 -3.7953112 -2.6635027 -0.9568256 -7.751242 -2.5596216 2.8889997 2.8519957 7.1275597 -3.7479937 -4.0004563 0.4352856 -2.8213384 -1.633158 4.360075 6.170509 4.486631 -1.5771654 5.957881 -1.1044626 4.4817934 -0.1230274 -4.4351187 -1.6527376 -1.2986702 -5.9672866 0.376533 -0.3744616 0.95745575 -0.82404494 4.375374 4.5821233 2.149651 2.5180666 3.1713884 1.8647616 -3.406971 0.9067023 0.60347426 -0.1590903 -2.6910775 -1.1172563 -5.153464 2.2704494 6.644307 0.738413 1.8324306 1.36782 0.925033 1.375349 -2.8366964 1.1915619 1.2092333 -5.2179585 2.138659 -2.7773793 -0.17068745 -3.622184 3.6319146 2.5142472 3.5704305 -4.6109753 -0.35064062 -1.1590009 5.5784965 2.0282676 -2.2945495 -0.40143308 0.5540999 7.338559 -3.0209608 -0.1312421 2.3727772 2.5404058 0.5688647 -0.40770084 0.12473543 -0.10675896 0.09329218 0.02417995 3.8810513 2.9920068 1.6351745 -3.1893902 -0.85134137 -3.0205266 2.254076 -1.0879438 0.040158153 1.4798586 4.645175 -3.9268718 0.43142614 -6.3286867 -1.5782027 0.25037822 -1.3373191 -1.0694139 4.2718563 2.300275 6.808624 6.0103145 1.4923747 -1.0231897 0.1213925 2.1071923 -8.571055 5.6703653 7.2103987 -1.5474904 3.1110303 7.227811 -4.6372313 -4.2113748 3.1316705 2.7244818 -2.679902 1.1056477 0.04817432 8.772664 1.0954359 -3.115903 0.022856807 0.5172465 3.3838594 5.66261 -10.053156 -3.323448 5.558268 -4.6904554 -0.6706804 0.02046524 -1.1805826 -4.8660607 2.7747846 -1.1050261 -0.6353954 1.2988496 4.4877944 7.1532006 -1.8029659 -5.764808 2.0837405 -2.0651658 -4.446032 4.139066 -0.2554404 3.7302377 5.894241 -2.848825 1.5861491 -0.08345418 5.9832816 -0.37206292 1.3779266 -1.2320476 -1.4914008 6.855828 3.679549 -7.786976 -7.6849337 2.463255 -0.1636457 -2.8957183 1.476492 4.0654006 2.3717995 -2.6588573 0.75186753 1.3891897 5.5591664 2.9241014 6.877822 -0.55139995 -2.0343385 0.17875491 1.4123781 2.5558858 2.6491852 3.5125854 1.0237912 -2.3993447 -0.31308335 2.0342991 2.590287 -0.19622824 -4.1417146 1.4718857 -0.24054956 2.1289902 0.030619308 -1.9005438 0.11770664 1.9410127 -4.2502804 1.0065236 -0.8622404 -3.0966167 -1.2635667 3.0855908 -1.3949623 -1.57976 4.066682 -3.80906 2.0649993 -8.9003 2.7899654 -2.0383725 0.83993685 -3.7837417 4.71465 0.31051055 2.1123173 -3.7886534 -2.7976482 1.3966814 -0.6625492 4.139784 -1.2385694 -2.6375067 -0.9471661 -1.6549839 0.085217595 2.1228735 -1.7902116 1.9573442 2.5260947 -0.29895073 -1.0323609 -2.919665 4.629453 3.668151 0.6417074 -0.2163895 2.2782369 -0.67364025 -2.4774222 4.128203 -3.1720529 -2.4161942 -1.3346096 1.3763334 -3.2491996 -1.7613468 -1.3632116 1.8301239 2.0925798 2.84863 -0.8139232 4.2536216 -1.6298103 -2.0162957 -3.292818 0.36359122 2.4694138 0.6613963 4.1045947 -0.16885103 0.8625257 3.4827878 -2.3789873 -5.474885 1.6048193 -1.8901023 0.2186066 4.7283835 2.6521997 0.40238276 -0.3372262 3.6586483 3.2371256 4.783596 1.2522355 2.5459146 -2.0052488 0.25112844 -4.1827703 1.6672649 0.40802944 1.9113442 2.3204124	(Z)-N-hydroxy-11-methyldodec-2-enamide is a hydroxamic acid resulting from the formal condensation of the carboxy group of (Z)-11-methyldodec-2-enoic acid with the nitrogen of hydroxylamine.
57404370	7.7263904 1.7317227 -2.809108 -1.709338 -5.3641696 0.5625404 -6.012621 0.43286377 0.6752363 8.492473 4.8690696 -2.609143 1.6750317 14.605759 3.7509546 -0.01713413 12.793391 -2.2066362 -5.5686755 5.321803 -5.6065125 -6.5068274 -6.262825 -2.3152218 -6.622768 1.3053455 0.90622103 14.652588 -1.4924307 -4.2899046 1.4557806 1.9091101 0.35129339 7.0718665 8.281117 0.7679488 3.5512998 2.89354 -5.1595383 0.8690951 -3.7706318 2.6270416 12.492126 -2.1945627 0.12951456 -3.1006024 5.874674 -4.3760433 -1.3412822 4.1084137 5.4588385 -4.501016 4.812412 -1.1715591 1.9526144 8.021833 0.22739562 3.383861 -1.1198293 0.16452278 6.8056827 -6.9985666 -2.0274184 8.561879 -1.6437218 -3.0109234 0.06384432 3.432149 1.0126704 -1.5369476 -2.1577415 3.0062733 -4.0135226 -2.2378845 4.3100348 -2.3119817 -0.5254053 6.557983 6.2325487 3.2085946 -2.201931 -0.26212317 3.1064827 6.820629 2.2568233 -5.5601435 4.245612 -4.896103 11.778779 -4.901308 1.3881869 -1.6081624 -1.3656603 2.5118134 -1.1890163 5.9817867 -0.9586275 3.3565183 -3.7328742 0.11246939 0.35651666 -8.868578 -4.1997776 0.8843424 4.3205957 2.1849256 -5.925395 -4.416817 -0.96403813 5.4551573 -6.0405774 1.6874876 0.4205022 -2.1676915 4.115132 -4.0778775 0.77657545 -1.1318076 4.9706693 6.091867 1.1550499 2.4876456 -0.35419798 -2.3401802 5.277066 -9.346229 6.6348124 2.0739248 -2.1018739 10.229199 3.4301488 2.0350156 -10.33871 0.9505963 6.6974206 3.167118 3.096428 4.868643 6.5993104 7.229894 -6.336872 -1.0655079 -0.29331186 4.419614 0.77134925 -7.435721 -4.394343 3.7701123 -5.7030473 1.4263551 -4.7886143 -4.570448 -7.3219943 4.0290275 2.4530187 -2.5026152 1.5707101 4.2919073 3.7825053 -3.5632284 -2.7429612 1.5657477 -7.059013 -4.0262256 -8.260088 0.27159345 3.4107203 3.3162305 -2.8048825 -3.5301254 0.5830598 3.967169 0.7668614 1.8959483 -1.0080999 -2.9899552 -1.264487 7.9109554 -1.1849917 3.7310672 2.4329982 3.5498333 -3.2837744 0.20465511 3.5107195 -2.1753252 -3.6876283 2.1216135 -0.7681643 2.7880392 4.937189 2.9995143 3.5157945 -4.7190485 2.4039154 2.18584 1.9629052 -4.0154357 1.9058301 3.3704865 3.8093507 -1.6386682 4.930669 4.6537046 -0.064946435 4.2659945 2.306093 -2.5559714 2.3180661 5.0918016 2.584759 0.7836542 -4.0464396 -1.2880273 1.337766 2.902645 0.07106362 -1.0651419 -0.28208476 0.2939356 5.1254735 -4.9995465 -3.4812045 -0.97688854 -1.1001116 -7.347669 -0.4425462 0.49136567 1.4897157 1.6551161 0.78281355 0.81182206 5.8630047 -3.3541894 2.8082757 3.0866663 1.8767211 1.1498526 1.4349815 -7.4224944 -3.6134388 -1.0400645 -2.8558137 0.49359354 -4.990154 0.20269446 1.2553283 3.9337864 -2.8780327 -4.5028763 -0.045597076 6.037886 3.0496392 2.0260978 -1.4850231 4.7161884 4.4679976 -3.6801445 1.796623 -0.12747972 -6.9024215 5.0411363 -6.4144225 -1.7932354 -7.330337 -4.614279 1.1351632 -2.1863427 2.7920542 1.7575412 -0.60877234 -0.8773571 -3.0743349 6.88969 3.7217283 -8.027079 -1.9419374 2.0159388 -2.1452014 -4.9650927 -10.368892 -1.9326663 -4.1785007 1.2645744 0.93675476 -7.540284 -8.210804 -1.3061659 5.614416 4.400938 1.7556467 0.22330159 10.639998 -0.106852725 -4.371278 -10.957904 1.7837744 0.69943917 -1.1108879 4.1099577	(3E,7E)-dolabella-3,7-dien-18-ol is a tricyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in roots of Arabidopsis. It has a role as a plant metabolite. It is a diterpenoid, a tertiary alcohol and a carbobicyclic compound.
44581669	5.1888433 9.88523 -3.9144015 -3.085868 -6.869145 -11.405246 -8.628601 0.0014971867 6.2913356 9.578174 8.273017 -7.8693924 -3.519603 19.157846 3.4264128 -3.7245283 12.512957 -3.2677872 -20.331966 10.374592 -9.355858 -15.764396 -11.955988 -2.4028642 -12.437781 2.551222 2.3560724 20.43612 -2.9777973 -6.8601074 2.1853733 0.11406225 -0.64091074 10.850316 15.109804 2.2558832 -1.0157554 6.8114862 -8.874904 -3.3026865 -6.4725337 3.9845786 12.960648 -2.8286157 -3.8447073 -6.9700522 5.2358985 -3.085765 -1.9092007 10.620953 9.017089 -5.0350566 9.615624 1.0379181 3.3055527 9.423788 -2.4078856 6.905914 -3.277694 -1.034931 8.448913 -8.628312 -5.195448 13.542392 -6.5035286 -2.8364925 5.5861864 9.607832 3.7863216 -5.5444093 -3.7212079 2.1127844 -6.7807865 -1.429031 5.2045984 -6.9934115 -8.27441 17.6191 8.394453 10.17491 -3.3722777 -4.318586 2.037764 8.626302 2.0254712 -8.672287 4.6309137 -4.1438346 17.312841 -8.695327 3.2668633 -2.6140866 -4.6726313 1.4851485 -4.1641784 6.2672687 4.595203 2.80722 -4.5052347 -2.1136155 0.08301538 -12.178879 -14.917369 0.9563417 10.83716 6.597279 -7.2751107 -8.698735 -5.022055 7.142344 -13.439579 3.149783 6.713937 -3.8499098 12.510223 -7.346415 -1.4328991 -0.4753416 7.3554153 13.43737 6.8130307 3.8063734 -8.938562 -6.9088936 10.406649 -17.297014 15.983085 4.363121 -7.482408 12.444037 6.017058 2.1864414 -12.278586 5.631676 18.10329 3.6933827 10.631863 4.0689735 12.100615 14.548404 -8.413163 -0.6614222 -1.1971452 5.1754622 7.6835833 -7.2921968 -10.05424 9.337728 -7.8849134 -1.6310227 1.0981953 -3.495966 -11.198213 2.0261428 4.5256467 -2.3722973 11.97779 6.0419626 7.86041 -6.916603 -10.536551 3.2753654 -9.669983 -4.801867 -9.300373 -2.5293987 17.607271 3.6604352 -10.374236 -4.950604 2.7465105 7.465465 4.8443546 0.011012852 -6.159648 -2.4071794 4.780028 14.120844 -1.5915452 4.3306317 -4.752164 8.390272 -12.280112 0.10595873 4.6354938 0.6862135 -1.5429144 2.0102696 6.9574695 3.08469 7.2439475 9.864435 5.8186493 -2.2776122 3.5605996 1.3383411 9.902355 -0.30277413 2.8913872 4.968426 2.8482394 -4.4896183 7.9088144 14.363086 6.4377294 8.151851 3.940065 -2.7275534 5.009583 8.727072 1.8374412 -1.0578008 -6.865729 -8.240078 0.4139279 4.2759485 1.8870785 -3.3788576 -2.173146 -0.6279964 1.9921476 -11.576687 -6.285233 5.581109 -1.5961665 -12.162662 -3.0746531 3.1332307 2.1557317 5.113593 2.0579646 3.5549867 8.427021 -0.05481758 1.9944633 0.2615982 7.7323866 2.4389374 -5.0626884 -10.59459 -6.181756 -5.127125 -9.398139 2.2864904 -1.6567782 -1.9333018 1.8821914 2.227191 -4.0408506 -9.397771 5.111791 4.0368104 -3.5733557 5.0303297 -0.32999325 7.585017 7.5640697 -7.0971236 -0.5855936 3.2021463 -7.219798 -0.8842554 -3.1522655 2.942224 -7.016279 -5.7631817 2.4930668 -1.9834125 4.2918324 0.8539936 -0.17002802 -3.3719196 -5.1689525 9.740181 13.734084 0.4261285 0.9050721 -0.96191466 0.54281104 -6.2436347 -14.19329 -5.2017555 -0.58105445 7.0525546 7.623871 -12.83704 -14.575042 -1.6138221 16.851982 6.364225 3.5679924 -5.721381 22.792356 -1.1767242 -4.811117 -18.16223 3.3864138 -5.6144733 4.765669 8.551356	2,3-dihydro-3beta-O-sulfate withaferin A is a withanolide that is 2,3-dihydrowithaferin A substituted by a sulfoxy group at position 3. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a steroid sulfate, a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an ergostanoid, a primary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.
25061460	-3.0156384 5.680421 3.5641904 -0.651453 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561683 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769292 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575228 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169582 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144016 8.525611 17.333166 -4.002394 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398204 -1.6615164 -9.02425 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.631758 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	Beta-D-GlcpNAc-(1->3)-beta-D-Galp is an amino disaccharide comprising N-acetyl-beta-D-glucosamine linked (1->3) to a beta-D-galactose residue. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
49852446	0.98363537 15.0691 -1.2922632 -2.341238 5.996754 -20.061056 -2.4295354 11.407061 4.683535 3.2492864 7.9373813 -13.453635 -1.9303538 11.910889 0.5294204 -3.9965796 2.7039638 1.648594 -26.092651 12.77008 -13.046018 -11.173913 -10.982749 -12.187286 -7.853544 2.537815 -2.0078154 11.886116 -6.4564805 -10.104665 -0.36784986 -1.5647229 5.7697663 8.476536 12.502856 5.2367077 0.4362682 12.29696 -1.0818925 0.78560126 -6.8182387 3.6513288 -2.5397868 -6.7048907 -13.421657 -1.502591 4.605405 1.952315 -1.3988984 8.165701 14.275365 -0.58940977 5.5344195 7.4564595 8.555505 -7.2920074 -2.4221354 -5.3985553 -8.447055 -6.0154676 -1.9501656 -5.6842813 6.4725404 11.947049 -4.7437334 4.399052 1.7394246 2.7621133 3.9007308 1.0186334 2.5136244 5.7165623 -11.294434 7.4667745 -3.094878 -0.3056632 -12.776954 12.254399 4.213775 9.236302 -6.265941 -9.394019 1.0322908 3.809324 -1.0995014 -2.9785347 9.86304 6.325593 14.176481 -7.645435 -2.7367642 -2.7580621 3.4725378 2.4006326 -4.730818 -1.0099525 8.465232 -4.3210454 0.06716731 2.458313 5.542689 5.7380786 -13.52885 -3.76553 2.7887683 -0.17821266 5.76306 -4.100823 3.3067138 12.818274 -9.921572 -4.2005734 -7.9917846 -1.4133655 12.846946 -4.5802755 2.2125719 0.45646572 10.313097 10.385819 10.654552 1.0210128 -22.161257 -2.4692762 10.354208 -18.0103 19.705633 14.55784 -1.0072156 10.817508 12.423456 0.99780905 -13.535375 13.352605 22.34317 2.415618 6.722174 0.09123318 17.1475 11.543098 -1.6522405 -1.1036534 2.760816 9.550721 25.919937 -13.29794 -5.514735 20.412582 -15.757785 4.0407486 16.445215 -0.048342317 -20.638857 0.25934824 -5.2890944 8.320218 18.318739 13.227738 15.175773 -8.485642 -11.429111 0.08258288 -17.911335 -6.460896 8.861964 -9.987193 28.106817 9.121842 -10.836732 -1.68465 6.4669604 7.8236394 10.759109 -5.686078 0.33572775 -6.157378 21.178757 5.2403083 -5.464525 -3.4891396 2.0720947 -0.5416887 -10.401343 -3.1727438 12.201689 1.0359249 -2.3360474 -3.4948645 3.253212 -1.7974337 14.492503 7.964316 3.2119427 -4.060969 -6.390273 6.295665 2.713771 0.32684684 -3.205128 -1.9269849 -9.257112 -11.301122 7.362119 9.813569 8.191014 2.568059 1.247065 -3.4058156 7.6992764 9.435526 1.070164 2.8587976 -1.1485597 1.1293001 0.9792875 6.509067 -6.333829 5.3902135 8.385696 -5.357862 -4.6663055 -10.791373 -8.63103 3.9321449 -16.015663 -6.9250107 -5.445902 -2.9031415 -0.5733852 -0.96749675 1.268262 12.372669 -2.7838228 -1.3252022 -5.414208 -0.067806184 12.046546 -0.66549313 -4.9539704 -2.5934777 2.6114576 -6.182519 -2.565732 -2.1355927 7.242587 -4.4774957 3.0000982 -5.7196393 -4.2403846 2.207495 8.339579 6.7195354 2.3817337 2.3010073 -2.462329 6.3281617 3.0378287 -18.815872 -4.469049 -2.0741227 -3.1826522 -6.812355 -4.229295 -0.22403333 2.2599103 -4.656337 4.4488835 0.1885216 5.005951 -1.4403294 -0.11697362 2.3683364 5.5393705 -0.40988898 18.557808 7.863869 0.5720851 -8.191989 1.5596236 1.2487895 -2.5795062 -13.738126 -8.985708 3.0375679 11.005488 -9.948352 2.3201036 -4.7191906 9.8037815 -0.6857669 6.7570915 -4.7302356 15.746444 -6.2424507 4.032834 -10.724385 -2.6050184 0.68665916 4.433575 8.693753	AcTyr(5'P->O)UpO(CH2)6NH2 is an L-tyrosine derivative having a 3'-O-{[(6-aminohexyl)oxy](hydroxy)phosphoryl}uridine phosphate attached to the phenolic hydroxy group via a phosphoester linkage. It is a uridine bisphosphate and a L-tyrosine derivative.
145944424	-2.558793 16.829212 9.39983 -0.84079045 4.0068703 -41.871086 2.9938061 0.5807965 22.974539 8.900745 -1.5930558 -13.20107 -20.109037 14.753376 9.693574 -6.732287 9.451953 -14.00475 -51.98584 23.960327 -13.467419 -29.089373 -22.857697 -14.443718 -21.087336 9.3235655 2.7802277 13.790049 1.492667 -11.634958 3.6651316 -3.1874754 6.707792 19.550066 37.943672 -0.55178905 -12.400952 25.471848 2.1001449 1.4648676 -24.660711 3.292169 -4.9622574 3.2597086 -8.64213 0.33490726 -3.3343737 14.40993 -2.4035175 43.433773 14.299707 -5.3370056 19.7711 2.0007954 30.687986 -0.47234163 -8.085816 17.439907 -7.3904104 -5.2401314 5.863323 -17.415833 1.4578781 14.984289 -9.220918 -1.8981287 5.844806 8.210072 -2.1346292 -16.458532 1.2077986 10.454877 -18.7874 11.080529 1.0603647 -12.527317 -31.921469 25.552877 -4.2725058 5.1779404 -18.081034 -14.8221445 -9.660962 6.7188735 10.631316 -3.2435577 19.711641 7.2501106 17.853476 -9.438196 -1.2805278 0.2898624 -0.43000448 3.7728944 -2.9072487 -12.545207 16.192463 5.256494 2.2436898 -3.6076949 21.188837 1.7980198 -27.233204 -0.017346632 16.686834 10.368385 2.4685283 4.554428 5.01257 11.500495 -13.587784 14.702867 7.207402 -5.0891953 30.970333 -19.33215 -8.885226 8.901312 22.282063 18.243868 23.414392 7.387753 -28.59596 -6.3827853 10.8442335 -44.58244 33.182877 16.744267 -24.525864 16.952457 3.4165208 3.083696 -22.099556 32.09824 45.72682 9.409531 13.76689 -5.2131615 30.965216 25.764587 -20.035494 1.8459713 9.604843 8.918886 47.916546 -16.394238 -18.551228 36.264214 -28.076723 7.1876445 21.358189 8.847853 -18.05027 7.1318216 -4.635267 16.633017 38.61582 22.963743 41.820328 -8.39041 -36.687714 1.7297873 -17.937593 -2.5591247 14.870745 -4.7058167 58.77884 16.303272 -18.75537 1.7307669 17.119839 23.009054 15.635139 -8.174817 -6.529198 2.1479173 28.484772 23.30805 -8.965524 -7.114843 -22.008577 4.9461403 -20.123865 -1.2480079 6.53772 -6.332074 8.538817 -18.708115 8.455442 -1.0917277 14.34676 14.535183 2.2865646 14.06542 -0.37265962 16.985664 2.2867298 3.9560483 5.80461 4.7684264 -0.51965576 -3.384644 13.880516 27.694708 12.508877 -5.9541416 -7.9055557 1.3691375 -2.8968573 17.16234 2.6855242 -5.593741 -15.817609 -11.697338 -10.391963 17.124207 -5.841634 1.385155 12.199565 -15.246947 -6.1093636 -3.2305505 -0.3508073 20.134897 -13.605376 -21.12055 -23.6545 3.5895982 9.247348 10.5221 0.20166987 5.52409 5.125792 3.2349923 -5.2762046 2.5590856 28.15194 -0.5328148 -28.359514 -11.210569 -6.7125845 -6.955762 -0.6297383 -4.163487 18.491848 6.2592273 2.5534837 -16.626608 -4.8489842 -1.6009593 7.5575204 6.6525 -12.439075 13.412055 15.068481 18.294453 0.46868864 -35.40647 -15.547088 6.6563263 -16.15537 -13.941671 6.1301174 -3.8746133 7.9350824 -10.703891 16.898634 8.489043 19.590206 -4.1176662 -1.065356 2.280707 2.9443743 -0.20251238 31.737867 32.881996 -2.623408 -16.204067 15.153595 11.258058 3.8680105 -9.794785 0.7269235 -2.5638716 22.441761 -17.83261 -11.773825 -9.090942 25.51907 8.028851 9.670714 -11.398543 36.23631 -2.0853012 11.039197 -29.624804 -3.4030514 -7.73116 17.749144 9.492659	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-beta-D-GlcN-O[CH2]6SH is a linear pentasaccharide derivative consisting of four alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a glycoside and a pentasaccharide derivative.
12332	0.6569675 1.3834319 -0.34756988 -1.8133433 0.8358228 -1.9459106 -1.8392441 1.7125317 -2.2709858 1.7479497 1.8553764 -3.5480783 0.39841416 -1.7821459 -1.2848866 -2.6147993 0.29111063 -0.11597857 -3.4656477 -0.21627255 -1.5672576 -1.3427037 -0.052005902 -2.90535 -0.22409981 1.6150056 0.32678574 2.0672133 -1.7353749 -2.91193 -0.098349944 -1.8224292 -0.22273842 2.8558817 1.6241493 0.8990231 -1.9961067 3.0798833 0.68725216 2.8721433 -1.3972198 -1.3717585 -0.15284531 -1.2451591 -3.9342148 -0.035783462 -1.005972 1.2660704 -0.2252244 2.0790353 1.2142805 0.8992219 1.2444965 2.1771617 0.5622189 -0.9851457 1.0981525 -1.4667468 -0.60605794 -1.5588627 0.0427835 -2.4883747 1.0433104 2.587126 0.26180843 0.8101566 0.78975403 0.114842 0.47161406 0.26281178 0.52249366 0.32663304 -2.809827 0.3049403 -0.6786724 -0.4708786 -0.30440933 0.9831709 0.5921037 1.5830057 -1.4675149 -1.2705622 -1.5795326 2.8644814 1.3128407 -0.063070804 0.63004804 1.0008246 2.418054 -0.9938721 -0.17080443 2.2723854 0.30152607 0.49193656 -0.3410313 0.1000689 0.62510383 -0.33173376 0.92118704 1.1907624 1.4152018 0.6611748 -1.5962467 -0.0862949 -1.7612842 0.9769187 1.0901926 -0.15749562 0.17606609 2.3881106 -1.134407 0.8295116 -2.4089835 -0.46892664 0.7503773 -0.1445139 1.2158257 1.2822402 1.3699127 2.3128438 2.4231768 0.33832338 -1.5114957 -0.15009095 0.4037842 -3.202952 2.4792435 2.7062724 1.1981918 1.6152277 3.8738828 -1.4289696 -1.9000361 2.259696 1.8368119 -0.48625225 0.6391077 1.2843795 4.6028614 0.9003452 -1.3899249 -0.6119436 -0.29940218 1.5300483 3.1076362 -3.6731322 -1.6972371 3.0527003 -2.739729 0.737156 0.48880228 0.45994 -2.380629 0.50981486 -0.9217877 0.0939796 2.4075112 2.7901168 4.1454635 -1.1312256 -3.7464516 0.1306865 -1.2820692 -2.5123577 2.1005623 -0.94133687 2.6716778 2.6278462 -2.2296581 1.3434131 0.31762213 2.834793 0.22225721 0.86317015 -0.22941078 -0.80603355 3.5929759 2.3519752 -2.8708887 -4.12272 0.91320586 0.053932447 -1.6784188 0.47352663 2.478962 0.9253674 -1.3530372 0.25726542 1.5329272 2.481147 2.100177 3.647282 -0.31526995 -0.3939299 -1.2912643 0.46195343 1.3115891 2.1902332 1.4770555 0.453631 -2.1258774 -1.0211388 0.46261686 1.75148 -0.56373703 -1.5252342 0.75763667 0.9534376 0.44863027 1.3511626 -1.0001826 0.287729 1.2679754 -2.3070178 1.4273899 0.11073532 -2.1151597 -1.0936985 1.9877933 -0.2984865 -0.46020317 1.3479806 -2.2998178 1.7004737 -5.017507 1.1122216 -1.4078311 -0.74674284 -2.7603786 1.5615875 -0.07274492 0.32016572 -2.511514 -1.7106819 0.6039201 1.8964245 3.8289187 -0.6711735 -0.40334022 -0.20027733 0.23870161 0.6302011 0.55156887 0.08945921 0.13872865 -0.7311369 1.514133 0.18996818 -0.89897394 1.5832916 2.435271 -0.59810024 -1.6401887 1.056902 0.733555 0.7628777 2.0819938 -1.6355989 -1.2632793 -2.3703742 0.96801984 -2.2607613 -0.6157693 -0.9786292 2.022492 0.63487315 0.3971114 -0.49968845 2.7137992 -0.789037 -1.8991114 -0.7372544 1.6050187 1.120924 0.016787164 1.7615898 -0.8261664 -0.5256793 1.348779 -1.0707121 -1.5688264 -0.47408321 -0.33376747 -0.99827904 2.2370186 0.4580955 0.74220175 -0.5514268 1.4197202 0.0074118376 3.4405067 0.24693987 1.6765969 -0.33465773 0.7170247 -2.9979198 1.6708715 0.53007793 0.9684069 2.4740324	Hexanamide is a fatty amide of hexanoic acid. It is a primary carboxamide and a primary fatty amide. It derives from a hexanoic acid.
86289913	5.357141 7.621402 2.0982456 -6.5871005 -1.9809868 -7.7408996 -5.258019 2.5989451 -9.155217 7.325685 12.172038 -7.296579 4.523149 2.6942105 1.578452 -5.160276 4.347988 5.14866 -11.748123 3.5684752 -3.7474234 -3.5247505 -1.4158386 -10.069372 -5.3055897 6.246721 4.239434 12.93807 -5.753229 -6.695532 -2.2470891 -5.9987936 -3.5719247 5.4631543 12.759243 7.3683934 -0.47258854 8.522377 -0.31902716 6.7335854 1.0627832 -8.803501 -0.55096865 -0.95786357 -8.385266 3.2405598 -0.893165 0.9886627 -3.102827 2.573284 8.016766 5.284798 6.2855988 6.181302 2.4307714 -4.745556 -1.0537436 0.2850712 1.0971038 -4.3694363 0.6963755 -8.902601 -1.4191483 10.659533 3.2860088 0.13616917 2.1403782 -0.26211077 5.7207603 -9.96385 5.6913834 -1.0006684 -6.173248 1.7233751 -2.3283727 2.413688 -5.3098855 7.777402 2.670734 3.7322626 -4.5043287 -1.0322471 1.5603286 10.204359 2.068431 -1.4993949 -2.4723668 0.784559 9.132577 -6.072047 2.6929638 3.9090874 7.030516 -2.287476 -2.486492 0.33369318 -0.56750894 0.19174543 1.2886493 3.3014715 4.499855 1.2665077 -5.800796 -2.3965237 -7.520645 6.3669057 -1.7259657 0.24750075 4.7017074 7.998513 -6.324231 0.602333 -11.362237 -4.3894944 -0.75147134 1.9072102 -6.366704 5.824308 6.3896947 9.363011 14.612575 0.011121549 2.3313646 0.8539249 7.7667603 -18.236553 8.9363 12.232636 -4.5131865 8.618253 9.838462 -7.0711765 -4.3041453 2.4628315 7.4785476 -5.115276 2.7615254 0.6954374 12.496588 3.3147645 -3.6215973 0.67399687 4.0984926 5.835001 9.224984 -14.300639 -3.9111536 8.597938 -6.066651 -0.87297785 -1.0657157 -1.3446996 -9.493548 2.0057561 -1.3733149 1.1137903 0.17909527 8.9833355 13.7502 -1.7509046 -11.318238 6.8914037 -0.75882035 -6.0349517 8.454162 -0.26600957 3.05142 10.089292 -4.011347 5.7244215 0.16508241 9.032644 -1.9498439 3.7401004 -1.615591 2.4417324 13.084091 3.9036808 -6.6312847 -6.85227 2.8462372 2.5371978 -6.603029 -0.39964652 6.7053356 3.1862352 -5.492141 -1.2677242 4.4666176 7.496361 3.7916229 12.205475 1.1776166 -2.87954 1.5841955 6.4052677 6.9638486 4.1126246 6.356782 1.4503571 -1.0418339 1.8201565 2.7371771 0.74945796 4.1400266 -4.9875727 1.1173388 -4.75059 3.6985111 -2.0728996 -3.6287587 2.1601512 5.8782396 -9.365242 3.9270487 -4.0906625 -0.4022587 -7.1202993 6.099156 -3.5359924 -2.9973245 8.762162 -5.2424154 4.295415 -15.667881 3.6600533 -7.4159155 -0.33413714 -4.882602 5.6793804 4.8648043 2.2465568 -0.96353 -5.4102163 3.8219986 -1.2508364 9.527573 -4.345182 -7.4775796 -6.878327 -2.0452917 -1.5045004 1.2567718 -3.8359773 0.6351241 5.0647655 -2.185219 -0.051057108 -4.294644 9.704656 8.746435 2.2989757 -1.2207057 2.2284787 3.583368 -4.8790326 9.715948 -1.9410248 -8.567359 -5.117766 5.3682065 -6.030227 -2.6128964 -3.662146 3.3212333 3.362905 7.6118946 -3.5146828 8.664785 -3.0259 -5.641127 -1.8861294 1.919696 3.4634335 -0.5639963 11.655969 0.42871875 2.1761522 6.035948 -5.1545234 -7.6303415 5.664158 -4.8503356 0.98472977 8.332721 6.7879505 1.2145973 -3.7804878 7.5312757 6.1596036 6.808808 3.0773754 5.1252074 -1.4638186 2.4621038 -2.2679856 1.5311476 1.9499786 3.6528337 2.40649	15(R)-HPETE(1-) is a hydroperoxy fatty acid anion that is the conjugate base of 15(R)-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15(R)-HPETE. It is an enantiomer of a 15(S)-HPETE(1-).
6918732	-0.90796554 2.290905 -1.2798387 -2.2400956 -3.0613205 -4.679545 -0.37707567 0.02048175 -1.5299207 -0.33721778 1.9767593 -4.970094 0.15962532 0.52163064 -1.118593 -0.74587 -1.599959 -1.5589657 -5.7656546 2.5205927 -3.6909354 -3.3768523 -1.2530305 -2.490774 -2.5713391 0.51456535 0.30946356 2.2637987 -0.8900435 -2.4484675 1.2598245 -1.7880858 -0.31900293 3.3861732 3.3700762 2.5021765 -1.484808 1.086849 -0.5863171 3.122955 -1.0965333 0.33551782 -1.8586485 -1.6876801 -3.0608585 0.0024697855 0.36102465 1.0286361 -0.95888627 2.775349 3.2382638 1.0253127 -0.69750726 1.6528761 1.3833512 0.80804366 2.0259144 1.1484258 -0.21475211 -2.734097 -1.0608475 -3.9212432 3.1646998 4.695426 -2.6633968 1.5653199 3.5896175 2.3661828 -1.1062273 0.5131315 0.6080363 3.6857417 -3.503789 -1.7107105 -1.4484559 -0.69011617 -2.444111 1.4767994 0.45817035 3.8056133 -2.7667117 -0.37172455 -0.60439426 3.2507758 1.7013302 -3.3488905 0.10665855 0.8259118 4.07704 -0.31434074 -1.580861 -2.1303985 -0.9320869 1.4901685 -0.7244054 3.323955 0.080073446 1.0029969 -2.3999047 0.44858035 2.343555 -0.4952318 -1.3070704 -1.4789305 0.4848554 -1.8564533 -2.5502307 1.6758696 -1.5967413 0.25555596 -0.46182868 -3.588936 -2.8767993 -0.08622043 1.0562371 -0.6869432 0.49138564 2.6315491 1.560903 2.5246282 -0.09569952 0.942457 -2.610876 0.7057341 0.07643445 -1.9646741 4.12337 4.219035 -1.763158 -1.0662441 3.5914593 0.8288367 -3.1873608 0.9762141 3.1558337 -1.1001039 -1.3662223 0.86503035 5.702455 -0.53930914 -0.92859006 -0.59462684 -1.0564648 1.929495 3.9089615 -5.147318 -1.376033 1.7733427 -0.9732149 -0.121074446 -0.34089118 -1.1006595 -4.691879 2.5829127 1.3896191 0.17776547 2.577165 2.1803255 1.5467547 -1.904221 -1.6078123 0.32590425 -0.1280907 -2.67892 0.043669432 -1.8615671 4.8117313 1.7258394 -0.5894431 -0.59491944 -1.7337668 3.5477147 0.9256955 0.5008644 -1.8405366 -1.1034768 4.736202 3.6441967 -3.2757707 -4.930967 0.80704594 -1.2690344 -3.1238 1.0141033 2.9374592 1.4806025 -1.0430723 0.4189445 2.4023376 2.446047 2.2839255 2.8119776 1.3101542 -3.000304 0.56339973 -0.13973853 2.1556005 1.2068595 0.5862915 -0.9950875 -0.8636135 1.367511 1.0625426 1.7620174 0.2641375 -0.47714475 1.8994168 -0.28900716 2.3218899 0.55448383 2.4683385 -0.9833896 -0.97097695 1.3359232 0.6053413 2.1366627 -1.637102 0.76393205 2.2592165 0.09608786 -1.1510706 -0.31294847 -1.245089 1.5569108 -4.5774226 0.08067611 -2.5220783 1.5363226 -2.778914 2.9934967 0.86407304 3.3062124 -2.3326488 -0.9515844 2.594298 -0.53216106 0.8806133 -0.47155768 -1.2179623 -1.561075 -1.4413552 1.2659652 0.95772326 0.0555456 1.5926911 -1.2550858 -1.9328448 -1.4343563 -2.346704 -0.6085275 2.743559 0.88176847 -0.73285824 2.457673 -0.47523227 0.23670773 1.366801 -0.99194425 0.65488786 1.8473411 -0.07806754 -1.5569237 -0.84754944 0.64887625 0.80923563 1.3943013 3.023533 0.5480299 2.2842617 -1.9654192 0.13293207 -1.1907122 -0.85475826 0.34937263 3.546966 0.5777339 0.7452378 -0.22303198 -0.6710555 -1.1484163 -1.8690485 0.16904584 0.3503644 2.2644193 3.3827243 -0.87736714 -1.2847091 1.4129333 1.6123884 -0.08057822 4.226611 -1.3358604 2.7527032 -4.3547716 -2.3868668 -4.520464 -1.9772941 -0.1963876 1.3702598 1.02697	(4S)-4-hydroxy-L-isoleucine is an L-isoleucine derivative that is L-isoleucine bearing a (4S)-hydroxy substituent. It has a role as a plant metabolite. It is an amino alcohol, a L-isoleucine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a (4S)-4-hydroxy-L-isoleucine zwitterion.
56834069	-0.20522805 16.425577 -5.269259 -8.355639 -1.9801972 -16.128906 -13.61939 6.0945754 -11.692667 7.413682 12.41804 -11.0888405 2.7035062 13.038931 7.2984734 -4.772899 9.00731 4.7513556 -21.513117 8.383411 -7.480983 -7.240064 -0.5561645 -14.266415 -2.5823178 1.607988 1.606114 19.898327 -5.412342 -10.632182 -3.7090294 -6.619249 4.5807915 8.315677 6.5599675 11.313452 5.01421 7.743056 -3.032481 3.610243 -5.0844693 0.68712723 4.488718 -7.8302603 -9.709355 -4.036466 11.422643 -5.797327 -3.142375 7.095001 14.812588 4.0072203 8.449365 7.635125 -4.602173 -1.9715514 -7.4087405 -6.934701 -6.2384415 -4.0060983 -1.4708855 -6.6217856 -1.9387697 10.639502 -0.35307088 3.478509 0.6836775 3.2047014 0.9720973 0.79472744 4.3046036 7.357357 -5.7106714 2.4501843 -3.0040562 -3.2634284 -10.337442 16.672281 11.184929 13.205499 0.13306904 -7.3714952 3.8141403 5.2204986 -3.4095976 -5.838482 -0.0069506094 -6.8558183 18.110998 -5.5292177 -0.09176102 -9.9683275 2.9592412 2.1117706 0.3098585 4.7103553 -2.003705 0.25406355 -10.9311695 -0.32743207 0.09585217 -9.242189 -13.971194 -8.402037 3.828844 5.6692686 -3.5258338 -4.97659 5.418772 1.0688605 -6.8411164 -7.603274 -14.085771 -6.095297 8.672085 -6.68721 1.6640882 3.0924737 3.178946 15.833982 8.965945 0.6773907 -8.2576885 -2.5214963 17.555748 -20.000158 11.358155 14.747806 -5.1324306 3.9299247 13.37695 -2.0275128 -14.702204 2.29957 15.441831 2.8059523 -3.8480096 -8.683909 8.729961 9.179326 -6.694468 0.16909224 1.3134302 12.699142 21.26905 -18.32733 -5.0904584 5.3246846 -15.452588 2.6348815 14.96914 -12.324859 -30.024767 7.0781856 -3.3803277 0.3431143 7.9479766 5.3943596 7.0360045 -15.50879 -9.5964985 4.9056377 -4.255485 -9.178503 9.91616 -3.9898965 21.064598 11.221246 -6.2068577 -5.8203893 -3.3638024 2.5922134 10.079794 -0.8564417 2.1271455 -4.616024 14.352678 1.2650218 -13.979813 -3.2843504 12.91463 -1.9750892 -16.209557 -2.7034266 10.809536 3.4151967 -14.893757 3.7683625 0.35137418 5.1005917 11.023148 5.031167 0.4096452 -6.8557515 -10.291531 -0.5801659 12.840623 1.8298236 1.9919436 -0.26074833 0.22919384 -14.779753 5.580391 8.111586 4.3380694 -2.7166276 2.0763018 -6.95651 13.331603 3.0859237 -1.4988286 14.163889 3.424574 -6.1678433 9.899699 -1.9485592 -5.4099927 1.2640582 4.7608223 -7.916705 3.2384562 -8.187935 -10.592686 0.6639028 -21.210733 2.0499156 6.7340183 -1.2369189 -1.8733169 -0.35027516 8.604963 14.097422 4.54642 -3.8044991 -2.6626906 -2.582199 -0.85555375 -1.8185729 -2.8331842 -8.719146 -3.3263571 -11.414655 -8.3063965 -1.77393 1.7335346 -3.376428 1.8165755 -1.2966 -9.981201 8.061957 8.02885 12.869898 4.168651 0.6337286 -4.327345 -3.7441323 14.347072 -9.779253 -3.4359472 -10.378673 -0.8199761 -10.246582 -9.851397 2.066491 -9.515839 0.9669399 2.1122656 -0.6583588 5.4907665 4.873782 2.0952275 -4.379321 3.4484613 17.15072 15.333369 2.3809543 5.835627 9.242115 1.7460625 -5.443011 -21.74295 -8.404141 -9.956112 11.973171 12.321968 -3.8416636 4.9987564 -3.0521383 16.101534 3.7650392 6.224244 2.8770647 14.541958 -4.954654 3.0800903 -10.516096 6.201701 -0.33440587 4.2998724 9.178872	(+-)-chartaceone C is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and 6-carboxy-1-phenylhex-2-en-1-yl groups at positions 6 and 8 respectively. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as a plant metabolite and an antiviral agent. It is a dihydroxyflavanone and a dicarboxylic acid.
94169	-2.1901503 9.380757 3.8936353 -2.9747894 -2.0063329 -15.012636 -2.887429 0.70590454 4.427884 2.189261 2.8370416 -7.2385225 -6.6980753 5.776377 2.0445988 -0.21306756 1.2967601 -4.9125876 -18.889774 7.6545277 -7.290807 -10.584659 -5.9537787 -6.1724243 -6.381298 3.8763165 2.0832593 4.564695 -0.64268476 -8.072632 2.2264073 -3.8616555 -0.6230115 6.936642 11.798082 3.4273224 -3.823278 7.8367963 -2.193256 1.4114926 -8.18013 -0.28609666 -2.311913 -1.1565521 -3.5878515 1.5570751 -0.35215762 6.299175 -1.722913 14.262489 6.359597 0.23056953 5.9961166 0.99861556 8.879019 0.7313461 1.2157106 6.971158 -2.8085828 -3.0742733 1.3181789 -8.331442 4.796234 6.4038467 -3.1477816 -1.200821 4.611388 1.4667034 -3.0283518 -2.8890984 1.4402653 6.2436876 -5.8235216 2.7273812 -2.6435874 -2.3867717 -9.000456 7.007303 -0.175208 3.1382556 -5.928309 -5.8193254 -1.2458851 2.6924684 4.248684 -4.36447 7.964044 4.2963696 9.012745 -1.8590995 -0.75235206 -4.340522 -0.0876092 1.0511206 2.2341847 1.8159212 3.3640227 3.3971264 -2.0954094 -0.38940907 7.1423907 0.44289878 -8.686322 -3.806569 4.849146 -1.1642516 -3.1602094 6.412381 0.63177633 1.466893 -4.129086 -1.0673791 -0.80134416 -2.6533535 9.331478 -5.776041 -5.7343173 4.0646663 6.7756524 6.17538 6.3651314 4.2142534 -10.744725 -1.1013623 3.150301 -10.172743 9.39991 9.302366 -8.246272 4.745892 1.7398124 4.3694654 -7.5023346 7.939499 14.373813 0.35087052 0.8633842 -1.7505685 13.450633 5.3929777 -6.80007 -0.57818496 2.285392 4.198184 15.342397 -8.502404 -4.035581 9.338515 -7.017368 2.2350342 5.607691 1.7449906 -10.092291 3.4961433 0.9494651 4.4449487 10.930381 8.140232 13.365181 -3.748559 -10.523798 0.45740005 -4.439436 -3.3840902 4.6671014 0.35631645 18.351902 1.6452985 -3.842219 3.8668947 3.8511004 9.512842 4.952048 -4.318044 -4.144501 2.0184536 11.944999 10.594578 -4.0516853 -6.025123 -7.223116 -0.37782508 -9.097706 2.3502452 2.8982008 -1.8902138 3.1860635 -3.7852125 4.4250326 1.8785746 5.007263 6.1598053 1.0081016 1.5627174 1.9651074 5.4496393 1.9712037 2.470308 0.65092987 -0.69898456 0.6376264 1.9720105 5.012428 6.730584 5.768301 -1.3481072 -3.7828913 -0.16478258 0.97607434 3.3702862 5.174617 -2.0993109 -3.8816595 -0.5454483 -4.196194 6.314601 -2.7916825 1.5251756 6.3278036 -5.7945924 -2.1194105 -0.48377106 0.9803468 6.9031396 -5.9054008 -4.957141 -6.4953446 3.237789 -0.8672753 4.889178 1.0229876 2.5847886 0.44612473 1.2619492 1.6527578 -3.8930507 7.058403 0.8264806 -9.869343 -5.0616407 -2.0555997 -2.2120214 0.97969836 -2.6430674 10.315912 3.170219 -2.4916127 -4.325868 -1.4290498 1.8805231 4.6976647 3.3709588 -2.1496038 6.169674 4.302259 1.70264 1.6649407 -8.714882 -4.997309 3.9235287 -1.1604737 -4.6432085 1.5403998 -0.87577486 1.5372028 -1.0704663 5.622255 1.6365666 7.597594 -4.0613036 2.2261362 0.037702486 -4.403541 -0.88097966 12.553974 13.059629 -1.6128142 -6.234431 4.4844503 3.6977742 0.5770483 -0.68326986 1.4474602 0.9881152 11.474364 -4.2591596 -4.996029 -0.8694954 9.912415 4.0303974 3.580846 -3.0006022 13.888351 -6.5064387 1.3945866 -10.889742 -3.7342956 -1.134132 6.0567656 4.075848	Isomaltitol is a glycosyl alditol consisting of alpha-D-glucopyranose and D-glucitol residues joined in sequence by a (1->6)-glycosidic bond. It is an O-acyl carbohydrate and a glycosyl alditol. It derives from a beta-D-glucose and a D-glucitol.
61240	-1.3718903 1.1358814 -1.17891 -1.2668123 -0.4448878 -3.7114525 -2.6258993 1.5727897 -0.6031873 1.2108967 2.2445452 -2.7810447 -0.20710269 2.837423 0.688115 -1.6771002 1.4107826 -0.18998246 -2.782358 1.7462398 -1.2907867 -0.22454518 -2.024594 -1.5442231 -0.033610962 -1.4560254 0.11113059 2.6746798 -0.95308036 -2.9538202 -0.1853946 -1.3439958 0.5879022 0.8331748 0.3122753 1.6953654 2.1976967 0.26593807 0.43013594 0.083096184 0.06598657 2.3381681 0.6536738 -1.5571012 -1.9365641 -0.33011696 2.2664378 -0.8797993 0.54754245 0.71333784 2.9776545 -1.3135769 1.0210493 1.4744282 -0.506814 -1.1259022 -0.73473346 -2.2631638 -2.47407 -0.8796757 0.6165435 -0.42173955 0.6277405 1.2852848 -1.9761035 1.4539715 -0.4068782 0.20965704 -0.1576355 1.2962736 0.46409616 0.8410696 -2.1781273 0.037424803 -1.0818652 -0.60055614 -2.611581 1.3020837 2.0503526 2.2760923 0.17576659 -1.0874271 -0.35379446 1.5239198 -0.32920623 -0.6459949 1.4960938 -0.5970327 2.3355644 -1.330634 -1.5495903 -1.502183 1.2888695 1.0481942 -0.58052474 1.35823 0.061626732 -0.0050546154 -1.674617 -0.6221086 -0.838977 -1.5686903 -2.158322 -0.46677905 0.086772665 0.2525053 0.91912675 -1.924936 -0.6047957 2.0868642 0.5023811 -1.83087 -2.7260911 -1.7811481 2.7736304 -1.4477311 1.7289603 1.844298 1.1604677 2.1888437 0.08808826 -0.6703218 -0.19633934 0.7841319 1.7967228 -2.13907 3.0255387 2.257862 0.8932484 1.7554001 1.9251319 1.2816429 -4.218543 2.1619017 3.301756 1.0804809 -0.044419255 -0.2472871 2.7432585 3.3729455 -0.32133007 -0.20511279 -0.11305997 1.129982 4.0792108 -3.1137805 -0.84663963 1.9011408 -2.0323758 0.6582667 2.5953758 -1.9285508 -5.3538914 0.5790113 -0.076985195 -1.0900394 1.0926429 0.91214204 2.2674835 -2.7935934 -1.9742489 -0.27862385 -3.1081467 -1.9882368 1.0947146 -2.6232767 4.672552 2.3547087 -2.5883253 -0.50523007 0.5694625 -0.0019642413 3.369728 1.0182768 0.8855832 -1.7778862 2.1043272 2.1178107 -1.8927915 -0.07381213 2.9099653 -0.37531513 -1.9503231 -0.75287485 1.9939382 -1.3146167 -3.6373935 2.0308886 -1.4981061 0.07532504 4.24518 -1.0161157 0.3850264 -0.8107904 -0.8559516 -0.50834453 1.1061901 -0.43503484 -0.20584853 0.544896 1.0257372 -2.6915038 -0.1841722 1.0553503 -0.110828474 1.2952666 2.3134043 -1.3259321 2.4925652 1.6981038 0.009791121 1.8291911 0.78003544 1.7770329 1.6109781 1.1407628 -0.57315505 0.9056929 -0.8373677 -0.79385436 1.3284651 -2.9557273 -2.946392 -1.1007801 -2.7165313 1.1430933 1.2799472 -0.36912173 -0.2845553 -1.3360003 0.99353653 2.8339295 -0.45669135 -0.6802933 -0.1552149 -0.25661656 -1.1798134 -0.25862414 -0.7449533 -0.3342271 0.79371744 -1.3018705 -2.1624725 -0.07042366 -0.6442277 -1.4181514 1.5226909 0.51147306 -2.514026 0.30260408 1.9549515 2.7177424 1.9215863 -0.8886245 -1.5766597 0.51152277 0.5777367 -0.9943721 0.1763976 -2.104768 -0.31715608 -1.3464954 -2.7544155 0.37348998 -2.6536179 0.54275763 -0.96190286 1.2929796 0.5253885 1.2055545 1.0033169 -1.725087 1.4171269 3.6304758 3.2312832 -1.5587486 0.71275586 1.5791643 -1.8601612 -0.3569235 -3.1507964 -0.14364791 -1.841964 2.0270576 0.7976506 -1.2847404 1.268106 -0.51842105 0.9592271 0.048927113 2.0287774 0.18285096 3.2323015 -2.0433903 -0.03726609 -3.1483986 -0.28182772 0.7385278 0.632061 1.6128676	1-methyl-2-acetylpyrrole is a pyrrole carrying methyl and acetyl substituents at the 1- and 2-positions respectively. It is a member of pyrroles, a methyl ketone and an aromatic ketone.
11727234	-1.6187329 3.595911 -4.8775015 -3.7573295 -1.9442507 -6.211465 -1.954954 2.7210872 2.3581305 -1.075892 6.72294 -8.813169 1.5678806 12.082917 6.112172 0.041829243 7.587414 1.7811575 -12.469851 4.4440584 -1.4756837 -8.962969 2.5910313 -5.828461 2.7963102 -2.108141 0.70161754 9.28904 -3.3396387 -3.6331673 -0.9260857 -0.63351166 4.1454377 6.276105 1.6203861 6.599262 -0.25363186 2.519887 1.8644378 -1.7858802 -0.5823204 0.6902533 -1.1370846 -9.867897 1.7067968 -0.98288274 8.196752 -3.618504 2.7331095 7.7748594 6.345788 0.26020497 2.5515468 6.4848356 -1.7395741 3.1850634 -7.1039925 -4.4612527 -1.3549079 -2.2384357 -3.019774 -2.8756661 -2.3237088 1.7279531 -3.9335554 -0.9863676 2.656236 6.3267784 -3.7700849 7.251688 6.358433 -1.8912953 -1.8360132 -1.9847624 -3.2038972 -6.8457375 -7.804004 10.398739 11.058587 10.983269 -0.11269081 -5.7309117 -0.47046113 1.7836314 0.8934748 -1.6060365 -1.9271486 -3.680611 9.011654 -4.04274 -2.338639 -4.0537367 -1.0685111 1.3546937 1.1176964 4.190138 3.128138 1.090391 -5.7729907 0.8782449 1.1710383 -10.163788 -10.016835 -2.211902 5.7408338 -0.69969213 -1.921306 -2.4204493 0.80615616 -3.3234832 -4.284897 -2.4817874 -2.3175037 -0.98843217 6.436652 -3.5909994 1.5539995 -2.3753176 2.6100595 8.266305 5.651529 0.09533316 -6.7583385 -3.603207 7.7892575 -5.2549515 7.245231 3.397643 -5.205979 2.8466926 3.6678517 1.6118083 -10.317198 -1.4679688 12.220069 6.4887695 -1.151887 -2.5040035 7.316341 10.829411 -5.056379 -3.0715263 -5.672701 4.406274 9.140426 -7.091489 -4.497905 0.90372914 -7.1542463 1.3791678 8.444673 -3.247703 -17.69305 4.07741 -2.3697581 1.9473394 8.779915 2.0859811 -3.0185344 -7.564633 -3.3371468 1.9486609 -1.9763894 -2.5908043 7.45972 -5.845454 11.804804 5.3650317 -2.4947898 -5.945448 -1.5584745 1.6333034 6.7035656 -3.0391855 -0.6083158 -0.7232901 5.0376554 1.7743239 -2.0365334 5.305041 4.299249 -3.6630557 -9.316238 -4.2697177 1.9967368 -3.7879403 -7.3510256 5.7970448 0.28830263 1.607828 3.74077 2.6852179 2.242984 0.29609746 -8.686966 -1.4738494 4.452153 -4.454505 -1.0284829 -2.0205271 0.041901194 -8.846043 2.3501456 4.192744 -2.5414546 0.5393122 0.119666755 -4.0381517 5.990534 1.7614292 -0.0049916655 9.448775 0.2870981 0.29712787 4.3578467 -1.1284072 -0.73309135 4.543869 1.3710809 -3.031761 1.0397828 -5.8232393 -4.8807735 1.2561854 -6.9743285 -2.9974318 6.2060595 -3.3106658 2.413413 -7.067885 6.1764073 9.909966 2.4049776 -3.473158 -3.3283923 -0.27227628 -2.1922493 -0.2597219 1.3522594 -4.407091 -0.49767688 -6.734903 -7.0823727 -0.117816776 2.099589 -4.240261 3.7002287 -0.115410365 -1.2863919 -0.28198415 3.3826942 6.412734 2.5711477 0.60203195 -2.7869177 -1.6202561 3.9528372 -6.3873944 2.8452692 -5.5869246 0.7334831 -8.916045 -6.1739364 3.0613542 -6.2228065 1.9884057 3.915405 1.4955121 0.83281016 3.377238 3.9380412 -0.9363716 1.5045037 12.479246 7.8606095 -1.7185757 4.4860506 4.5507717 2.32554 -2.727421 -11.57806 -6.043647 -4.710462 5.9350257 7.6965985 -7.387541 2.5793676 0.63287747 7.932199 1.2842796 0.48287675 -0.12743847 7.1230164 -1.8938862 1.4013598 -6.714322 5.4448047 -1.9828186 3.4510276 6.004171	Kermesic acid is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by methyl and carboxy groups at positions 1 and 2 respectively. It is a natural dye isolated from the insect species Kermes ilices. It has a role as an animal metabolite and a dye. It is a tetrahydroxyanthraquinone and a monocarboxylic acid. It is a conjugate acid of a kermesate.
146170799	-2.5039518 6.826939 -3.540731 -3.3228981 -4.156146 -5.967844 -3.5259998 3.5503821 -1.7341613 1.1224048 5.9751644 -8.5986805 1.3506597 6.3588796 1.0496712 -2.523821 0.28360873 -1.2902023 -14.680789 3.3699458 -5.714695 -6.662978 -2.225275 -5.650525 -4.627476 -0.34737062 3.147709 5.9777846 -3.073643 -7.231645 0.42549077 -3.8159485 1.4832764 7.4560933 6.217085 8.080504 -1.4129173 3.0531156 -1.1656848 2.141165 0.57616425 0.18085086 -4.453241 -4.34342 -3.9467282 0.86273783 2.8434074 1.4519742 -1.6915225 5.157166 7.264358 0.20872925 1.6886704 5.2660275 2.5476522 -1.9891483 2.3080463 -0.44090238 -2.9072013 -3.0549757 -0.2834699 -1.8569919 4.4705844 4.109253 -4.1853576 3.0229378 4.085893 4.3513336 -1.8661635 0.56720096 4.0657187 4.656327 -6.842645 -0.79025656 -3.7361438 -1.0212235 -5.431906 3.3252983 5.8234844 7.3899913 -4.8296437 -5.7803774 0.5403835 5.9837594 1.0763888 -4.2924194 2.173673 1.811307 7.2583995 -2.2919033 -3.183419 -2.572836 0.65874505 3.0326047 -0.005390905 5.332596 1.8055277 -1.0841014 -3.2361712 1.7008698 1.8225418 -1.662264 -7.18317 -4.119608 4.4494176 -3.3820186 -1.3329089 2.1821115 -0.7223051 2.0682843 -4.6080008 -4.636892 -6.3050675 -1.8271754 4.678754 -1.9628398 -0.10448288 2.7411947 1.6815547 7.5200686 2.6078901 0.085998595 -6.5976725 -2.138298 4.0740304 -4.320997 8.8991 6.552591 -2.1183476 4.6520734 6.625503 0.18398738 -8.193034 4.101058 8.48978 -3.4065413 -0.76044124 -1.3992894 10.255404 5.85061 -1.8151339 -5.208116 -0.64690596 7.0120726 8.0343075 -6.4549756 -2.070361 4.9905815 -5.2723627 -1.628796 1.6638486 0.40988243 -14.485671 2.7868843 1.8567109 -2.6338968 6.6829762 2.930254 3.7584841 -6.2590384 -4.4135923 1.572312 -5.52739 -4.6687026 6.1668606 -3.4527762 8.051793 3.9709964 -2.370444 -1.4082413 -2.052014 3.9405098 4.064324 -3.6114664 -0.92685544 -0.35953346 8.367235 5.537729 -2.8656793 -3.6712708 0.16063073 -2.268648 -4.5196266 1.9724059 4.5981264 -1.8425682 -2.9563856 2.3732352 2.7391996 0.11011037 6.1550865 5.276521 1.5516821 -3.7346303 -1.5700152 2.169326 4.253227 -0.44453946 -0.3903864 -2.1593258 -0.0769639 -2.9904408 3.4718492 4.322565 1.7447898 1.1136267 1.0550188 -2.618382 5.887839 0.7144459 3.8296843 4.560819 2.594583 3.3302183 4.278751 2.9494338 -0.52590835 3.377301 0.61030734 -1.1486475 -1.0607578 -3.9288394 -3.1680338 0.33534813 -8.269301 0.16963685 2.482684 -2.4784977 -2.6616225 0.4028418 -1.7886779 4.185937 -2.4569716 -0.9155748 2.156244 -2.3293133 0.9278381 -1.0588148 -0.2079148 -3.2341707 1.1714776 -3.5762062 -0.49863392 -3.3801305 3.9418867 0.13634028 1.3093898 -1.2888646 -1.1868433 4.9164968 5.9867635 2.0720327 2.3009875 5.9016027 -2.9814389 -0.83137405 3.5916383 -3.6512384 -0.27654517 -0.2977708 2.0301723 -6.090397 -5.1849732 1.8091239 -3.858003 4.3102493 2.9303346 2.4143794 4.4785028 -1.804892 2.310816 -1.1212717 -2.7304163 2.326934 5.630798 1.9646522 1.9699843 1.4072566 3.0735493 -0.6612309 -5.817968 -0.5000531 -0.91817135 3.3680885 8.321629 -1.646561 -2.6817422 3.139334 6.4199405 1.250503 3.071403 -1.3663864 7.8203936 -6.8394833 -1.078289 -6.0311656 -1.8025628 1.8474942 2.4470317 2.3427567	6-[(1,5-dideoxy-D-ribityl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil is a nucleobase analogue that is uracil substituted with a (1,5-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
44223978	1.7978473 12.149904 0.014698058 -2.5751152 3.255893 -16.233053 -5.401799 7.631135 6.835626 5.56544 6.458009 -11.376112 -3.1086261 9.635054 3.9700093 -2.5139275 2.2970374 -2.5841231 -20.677853 8.199967 -9.031733 -8.017103 -12.921053 -3.8522348 -9.191471 0.32851356 -2.321511 7.581718 -0.058363497 -8.300477 3.012538 1.9586622 2.3483684 4.855934 12.731597 -0.104049966 0.43654072 8.110064 3.437267 -3.191578 -6.8175325 3.23548 -3.2147593 -3.006079 -8.36164 -1.6463602 2.5051405 1.0496658 0.65985346 6.6488376 9.227827 -2.4500852 4.6222243 4.827823 8.2404785 -2.4781058 -0.9564406 -2.123529 -5.7969365 -6.46378 0.12253486 -5.766611 5.139607 7.013614 -6.630973 1.6941066 2.399739 2.7013075 1.362386 3.0331905 -0.5486125 2.5559518 -10.35942 2.1673148 -1.9384978 1.494072 -10.174809 8.581704 2.120019 6.568849 -3.6182542 -3.852001 0.7625024 5.947263 -0.38762835 -1.1563202 7.8745785 2.2651243 7.903466 -6.9478135 -3.8892913 -3.8358755 1.5481312 -0.3775289 -3.4223664 -0.3196057 6.5069337 -0.8113101 -0.50792855 -1.522482 3.8392234 1.0552412 -8.746932 0.030204164 3.3716784 -2.3100111 3.90521 -1.6015855 1.5769376 7.736535 -6.2409616 -1.0350022 -3.5373232 -2.5546207 10.854267 -3.2033064 0.60839796 2.2756357 10.642533 6.6379247 8.860503 -1.2987237 -15.876611 0.20047554 7.051485 -9.654917 18.077623 6.954893 -2.7657702 7.2452183 5.2517905 2.925377 -10.274129 11.6392765 17.199993 2.13829 3.7242186 -2.0302339 12.59588 9.722241 1.0815021 -2.4616082 2.7370546 6.671279 14.8580065 -8.638263 -4.574216 14.221402 -13.122151 1.422116 10.107196 -0.11122677 -15.423645 1.1848094 -2.8790052 3.4365363 12.350517 9.944876 11.39751 -6.039402 -5.7216883 -0.7096277 -11.778001 -4.3688917 2.123826 -8.841794 21.679623 5.70563 -5.14304 -2.3180497 2.8014688 1.970665 9.45347 -4.12326 1.553399 -2.7073884 7.7465863 2.0021687 2.1622305 -0.11656345 -1.1394026 -0.60708535 -2.3776138 -4.406151 9.592716 -1.4863563 -1.4694768 -2.7921991 0.7491215 -3.1955488 11.96025 2.5894516 1.0161203 -2.3493395 -2.7919207 2.3220294 -0.7261567 -4.192673 -1.6610876 -1.3894442 -0.63520545 -5.1887984 7.0267367 8.848321 3.5830638 2.7200112 2.3661308 -4.4098544 7.3760023 7.854649 3.062949 1.9539167 -1.498716 6.145142 -1.1438594 9.188798 1.3004957 6.229274 3.99415 -2.4554307 -1.9188372 -12.543536 -4.7687626 3.2131028 -7.8398943 -6.6636434 -3.612487 -2.5921779 2.4544463 -2.3435197 0.120076135 7.416173 -1.7996343 -0.94683915 -1.054443 2.1802113 8.820822 -1.4460336 -2.2971933 -3.7020245 0.53809655 -3.8318887 -3.187805 -0.7055206 5.699804 -1.3815033 -0.7794949 -5.3860645 -1.8544738 -3.9928606 5.257965 4.888242 2.5305939 0.32028466 0.2841298 7.6041527 -1.8909638 -13.019418 -2.988828 -0.6147872 -4.740399 -3.5259056 -0.21069884 2.6290584 2.0375369 -2.4488506 2.157082 2.879381 0.8427243 -0.37349877 0.7378196 3.4589949 5.2103195 -2.035191 13.827067 1.4894629 2.7714446 -6.2353377 -0.29499018 1.7959646 1.4494386 -5.565907 -1.9846758 1.4586512 4.569779 -8.981701 -0.10683216 -5.2979355 2.7996523 -4.7599072 6.0188584 -2.5283105 8.37083 -5.0073314 0.30154255 -8.921128 -3.0859897 2.3531423 0.54204845 3.1524665	3'-L-alanyl-AMP is an L-alanyl ester obtained by formal condensation of the carboxy group of L-alanine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is a L-alanyl ester, an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
5497103	6.7040324 10.681311 4.7767816 -12.604352 6.7874904 -10.779615 -5.578048 10.9574 -9.15024 7.6847286 14.846825 -14.648474 4.2075043 -1.3508291 -1.9387094 -9.658318 -2.0364125 11.341993 -21.939997 0.2118581 -9.590377 -8.694172 -0.33922178 -21.759087 -8.864093 14.166652 -0.6609301 19.583677 -12.070822 -13.624244 0.7332442 -10.605689 -3.8656251 10.586457 16.210665 12.274144 -8.190097 29.103168 -3.0603735 12.589433 -5.8644238 -15.311383 -3.917235 -7.5308065 -21.524492 1.723308 -0.7531538 4.4071975 -1.5072389 8.658878 17.07235 4.902726 13.555296 8.293251 12.255556 -15.527724 2.2524238 -3.315689 -2.30532 -8.334466 -2.1680152 -20.858938 3.546853 23.997837 9.938151 3.2293222 0.720657 -4.3447776 10.60491 -6.056467 -0.42634273 -0.8401382 -11.429475 12.296113 -3.001939 3.375827 -8.077739 12.192537 3.997206 6.080713 -11.989712 -2.6636293 -0.09606308 12.54594 2.8226845 -0.46032852 9.223105 8.073326 24.81741 -11.539367 2.3626583 11.354374 13.672511 -3.5704181 -2.612052 -0.30870262 8.272963 -1.1628461 12.62537 13.708119 11.573746 9.2309675 -8.446645 -1.2938007 -21.03987 8.343627 3.8031657 -3.1803975 8.854585 21.08354 -11.524261 7.514996 -19.309235 -3.2832694 5.792051 5.5437326 -5.0256715 7.005337 11.95299 16.452717 25.057663 4.5773745 -13.569651 -0.35531256 9.080419 -36.490772 19.24269 25.258331 2.708908 17.146404 22.075714 -14.316101 -9.668443 9.440627 15.379253 -2.1361043 9.992968 5.893542 27.932358 2.521149 -13.005639 2.828255 0.03701219 8.717916 24.31867 -30.197208 -6.484711 24.047422 -18.041468 2.3644562 7.5571012 0.7727363 -18.420399 4.224729 -10.388726 9.313349 10.453435 22.657482 31.693565 -3.1723495 -20.33239 7.9129863 -13.335938 -15.006394 17.157057 -0.54156566 11.646959 20.440094 -11.264779 15.5935335 13.029538 20.535376 -1.6507325 3.7675009 -4.6666026 -1.8436527 31.514805 9.731352 -20.970842 -24.061056 2.7937484 4.2984605 -10.412344 -2.2512088 14.255112 8.70672 -6.7070603 3.1840546 8.59018 15.6908455 7.4970946 28.439512 -3.6455007 -2.8200326 -0.72940373 1.4121876 3.4311783 13.512731 7.904374 4.069416 -15.414099 -2.637059 6.9703927 6.742633 6.702765 -10.746874 1.8113198 -0.3307231 2.7689145 4.253672 -10.242779 -2.4240136 8.258396 -17.16807 -1.9739947 -0.4144907 -10.736038 -1.1055003 21.204367 -5.8994737 -7.1354637 12.690961 -11.814301 8.292944 -34.669746 1.6169003 -11.380981 0.07355695 -9.719139 12.179837 4.9976583 7.182818 -10.225754 -12.201732 4.532754 1.8942643 24.4215 -1.6010798 -11.164632 -0.17306492 -1.6144629 -3.3938727 7.3697505 -7.2625084 7.3975673 5.7322145 3.5064104 -2.9539807 -5.713216 15.189894 10.053862 1.1782827 -0.23022905 1.7710598 3.4833791 -4.4955187 11.6788 -15.019672 -12.676111 -9.44051 6.2872515 -11.416957 -1.2886064 -10.842474 15.976674 -0.4504562 1.5375055 -12.053213 14.692634 -7.1760736 -10.847297 -5.4587383 6.7726655 4.0368247 5.338474 23.824982 -7.04858 -11.238363 13.935881 -8.375885 -7.0628166 -3.1644642 -9.086754 -3.4989614 16.729162 8.066747 6.0645742 -5.8613987 11.274178 8.892666 18.105543 6.682892 12.607357 -3.4190028 11.0587015 -14.303839 5.1882634 3.6924052 8.19924 11.495147	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:1 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 34:1 and a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine. It derives from a hexadecanoic acid and an oleic acid.
46878544	14.215354 24.209875 4.816832 -10.791453 0.9116945 -31.949911 -8.562043 15.861011 9.084183 22.773338 21.872784 -19.394732 -3.486782 17.463175 8.144588 -8.459789 16.144285 -5.272864 -41.763466 17.169207 -27.008451 -27.591204 -27.02066 -17.762459 -26.987707 9.51132 8.159734 32.914227 -8.4933 -21.470264 -0.5068086 0.64792275 0.8435464 22.42343 32.171906 6.7670684 1.5494621 21.954338 -5.6996512 3.8033383 -19.34628 1.2023454 5.8429065 -8.266441 -19.08887 -0.7056741 10.718352 -0.029917069 -5.2750797 14.470567 27.456976 -7.7681327 20.62114 7.607811 23.364447 0.14857149 1.6539319 4.9927206 -10.970634 -13.395037 13.625721 -17.923597 6.3454437 24.213377 -9.275724 -3.2811313 11.022902 6.9714003 7.650834 -4.594988 -3.994884 12.412481 -28.606321 8.125288 1.2793956 -3.4723356 -25.134054 14.574801 9.606363 8.7493515 -12.711584 -12.174752 -3.8525178 15.532352 4.753315 -10.770389 18.986273 3.5997412 26.444445 -12.180535 0.4165731 -2.1720679 3.6437047 5.4756804 -11.566639 5.0219994 16.458128 -0.5336465 1.2731174 -1.652615 12.337982 1.0573199 -20.302858 -1.2393056 5.860683 1.68152 -8.490674 -8.537548 1.5558457 29.507767 -27.565195 -2.4538417 -4.244975 -3.1498647 22.850267 -8.447286 -4.2487826 1.4567857 21.451307 20.721329 23.133436 -0.55689925 -27.69767 -2.0369709 17.641397 -35.170956 39.11425 20.312696 -9.654533 28.225939 15.372842 3.4840865 -27.891937 22.642948 33.682396 2.8540626 13.853666 3.1241214 35.107155 24.23779 -7.9621477 -4.901436 5.444968 20.168941 29.00766 -26.253716 -11.841255 32.02324 -28.702229 3.3349607 11.704681 0.33071414 -30.269083 3.5091808 1.0245857 1.3496532 25.881664 25.451605 30.144238 -14.38304 -23.884048 3.7787592 -26.630014 -15.127791 -4.038481 -14.446864 37.47688 15.704791 -26.758295 -5.2845216 6.077978 17.374815 12.293772 -3.9390087 -2.6149464 -10.504949 24.94693 22.09278 -0.38321882 -3.181635 -2.2330263 5.53028 -14.213714 -2.1450095 15.299412 0.21823482 -3.2306519 -6.5932074 6.990554 2.7811174 21.38266 20.136467 7.499898 -9.6763115 -4.0459895 9.287186 9.611913 -2.9580643 0.12551247 4.1081066 -3.574356 -7.8580008 17.42633 25.076838 7.353621 8.372567 6.666628 -4.3530803 16.145277 19.775307 3.8854494 1.2382034 -8.67651 -2.273278 -0.6992596 15.042151 -1.1755106 4.260752 12.1548 -1.5634583 1.2003516 -14.963127 -12.341384 9.255795 -15.925298 -18.40166 -10.673702 1.4470261 1.7769313 4.4996586 0.45445687 11.911274 -2.3788016 -4.698011 3.4176483 5.4391665 23.15472 -5.332478 -3.808488 -14.24714 0.49653915 -0.09647438 -5.2861276 -5.164904 7.902047 -0.42433524 0.6891041 -2.092327 -5.7299786 -7.027171 17.096346 8.679052 2.0345612 3.663454 -0.9611113 16.831917 9.064129 -24.422775 -5.3569593 1.253423 -8.108532 -7.368358 -6.550213 -1.9851915 2.6276512 -6.3033476 8.636705 3.1202238 15.491836 -7.287644 -2.2236683 3.9735792 11.124659 3.4910772 31.783735 5.3815317 -0.6961024 -15.985935 -0.8366628 -1.483257 -4.5273495 -9.282193 -7.2382264 0.12584637 14.12596 -18.812696 -13.072454 -10.540324 18.021017 -0.44341427 18.920166 -2.755727 29.077335 -5.905823 -1.3773656 -29.579676 -1.5312452 7.1998234 9.351079 11.724856	(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-) is tetraanion of (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA.
1076647	-3.3713422 8.315926 -1.437706 -7.531363 2.56697 -11.948989 -9.472896 5.8425217 -9.73049 3.4941652 7.780581 -5.750898 2.2416291 4.307387 5.618587 -4.3449373 2.332516 1.5058466 -9.912888 5.831829 -8.637211 -1.2440484 0.40106112 -9.175618 2.1822836 -1.6110599 -0.34264088 8.038038 -3.5871487 -8.562688 -3.1430476 -4.141592 3.1999874 2.767818 -3.0543993 7.136657 5.6548424 2.7132359 0.3497699 4.3357306 -5.4871974 4.2280116 3.7499886 -4.710421 -6.151068 -4.64297 10.866602 -4.2933073 -4.147141 4.9578032 11.110514 2.2664163 3.3777614 4.050938 -2.4904184 -3.5126948 -2.5623915 -6.209879 -7.6811066 1.3672249 -0.010481976 0.6947484 1.5669881 1.0916566 -3.5169415 6.0860715 -1.3060253 -0.7554279 -2.1511226 3.6674166 -0.71912956 6.493428 -4.83536 2.8461382 -4.2616377 -0.10886297 -5.1493893 4.6559467 5.197785 10.557801 1.1631676 -4.993196 1.4106749 0.7418456 -2.5647829 -3.0762575 3.1977115 -3.4151971 8.751333 -0.43902624 -1.1896495 -9.70562 -2.2316449 4.1079445 1.5594666 1.0581782 -0.80659807 -1.0036322 -12.872293 0.26765776 -5.234046 -2.3136292 -5.947988 -5.1899176 4.5004115 -0.5822874 0.24013509 -8.06745 2.611366 2.8686633 -4.5810976 -8.946197 -7.66009 -1.9410392 7.6395764 -5.5768175 7.0797477 3.8938684 0.12776726 7.7376037 0.56950825 -3.1821213 -6.030805 -1.5599084 14.035719 -9.435615 6.011164 11.191214 1.978577 0.4727259 10.644628 2.1298268 -10.925811 4.2869434 7.0613174 3.4312847 -7.2748604 -10.761019 0.53636175 5.056536 -1.9768738 -1.5451541 1.067186 6.6868668 15.458087 -9.85501 -0.66643494 1.4142689 -9.927248 2.462483 15.541995 -9.723417 -15.222141 3.6780894 -2.7639313 -1.2679701 3.5064144 -2.0196013 2.1495228 -12.135008 -3.246759 -2.6545887 -6.0948405 -5.235901 7.8167686 -5.1809707 15.7749195 4.666069 -5.372224 -6.1193595 -2.6094148 -3.3078868 8.286728 -0.09410711 6.2911844 -7.747511 8.757659 1.1359587 -13.422931 -5.184993 15.224246 -0.65370375 -7.8310676 1.5953205 6.4707136 3.7325776 -11.266285 4.599243 -3.9699874 1.865942 12.433546 -4.083717 -0.59745556 -5.9607816 -9.077207 -3.795557 6.0648904 2.1822603 -1.2679675 -2.4511428 -0.43127576 -16.722252 2.1852489 4.806431 0.17385392 1.282237 4.383491 -1.552843 10.22539 6.0650315 -0.7407009 10.858349 2.5034044 2.0669508 7.763459 3.0066228 -7.9339457 4.015795 -0.28501606 -4.0806966 4.865687 -9.982703 -10.8323 -5.084483 -10.9344225 3.5672915 9.481706 -1.9381938 -0.6977222 -2.5968218 1.694365 13.144423 0.80083257 -3.7294354 -3.3664513 0.9218954 -4.1767993 0.58085346 2.8467042 -0.6615907 1.9319999 -5.3678617 -5.083248 -0.6799247 -1.7993859 -5.1705112 4.7905955 -0.7663243 -9.160911 5.8547544 4.3903255 11.129131 6.5512543 -1.7513639 -8.753956 1.0465705 8.203258 -4.097015 2.0165758 -9.379528 -1.9322844 -4.383701 -7.825208 4.863972 -8.652783 -2.3185363 -3.6141658 3.767394 2.7117474 5.54028 2.5511994 -2.469065 3.5608375 12.672321 15.443878 -8.386595 3.7576606 9.593282 -0.9183971 0.2934785 -11.227593 -10.565215 -6.5998025 12.041614 6.275077 -2.5123103 8.066637 -1.6003089 6.543871 -2.8096669 5.9510527 1.697701 8.395613 -4.1830034 2.274899 -5.8291187 2.7551217 0.52515304 1.6961833 6.4354653	N-benzoyl-L-phenylalanine 2-naphthylamide is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-L-phenylalanine with the amino group of 2-aminonaphthalene. It has a role as a chromogenic compound. It is a N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide and a L-phenylalanine derivative. It is an enantiomer of a N-benzoyl-D-phenylalanine 2-naphthylamide.
53356750	4.369403 17.955471 7.201369 -15.350235 6.173162 -30.370178 -1.6948285 12.627805 -0.10679811 9.490323 10.523919 -23.972544 -7.3282065 1.3322144 -0.12642515 -8.902602 -0.08098204 3.6457047 -40.531456 9.704077 -19.86727 -22.024818 -9.307559 -31.458078 -15.33035 19.953882 4.261751 20.608418 -10.37542 -15.11869 4.2684293 -10.0089445 0.8406178 20.466589 29.65025 12.079752 -14.1245985 36.573902 -5.001834 15.494113 -16.4852 -16.856323 -5.2056623 -4.6845984 -24.868385 0.30468607 -5.994111 13.072827 -2.6985047 31.795532 22.37806 6.0837073 19.846365 12.00282 25.485426 -15.085496 1.7291731 6.424575 -3.207988 -8.995354 -0.09035526 -30.448227 7.3530326 31.886198 6.9966607 1.3870292 1.7993251 0.7458188 3.528964 -10.187289 -0.4879576 0.6742474 -18.467575 17.62294 -3.7698855 -2.7341034 -16.23978 21.187874 1.8280632 5.2790294 -22.23912 -11.807516 -2.5596182 16.358099 8.000116 -3.708658 18.860138 9.782803 32.240673 -14.164691 4.755008 10.171079 10.537032 -1.2868172 1.3859733 -4.146543 11.45629 1.9319439 11.462789 14.332696 20.960213 12.34569 -22.813654 -3.3689256 -7.9649687 11.674731 2.2901149 8.903314 9.40865 22.927692 -18.237482 15.123574 -11.991457 -4.03645 17.325296 -11.7681055 -7.2130785 12.597792 22.988022 26.460392 32.45081 11.790066 -30.269762 -3.8396647 12.006013 -44.608494 28.304462 30.636183 -9.13961 19.67925 24.543234 -8.783626 -18.5009 22.086994 34.717033 -2.944047 15.344418 1.6214329 40.53386 8.067683 -20.663813 2.0195959 5.3767514 13.729246 42.994534 -36.14514 -16.817411 36.129887 -28.286348 5.475729 17.511389 3.5150633 -23.083736 9.691498 -11.708244 13.575558 30.37051 30.610237 45.541306 -5.401291 -33.821407 5.912903 -21.268497 -15.600761 20.448534 0.41029844 39.254055 22.715794 -18.116205 13.8309555 15.24848 30.715939 4.3314514 -1.9978755 -7.814418 -1.2046286 39.918243 22.25894 -28.767998 -29.670227 -7.1701555 4.085562 -18.57412 3.9046772 17.370409 5.8559585 2.265488 -7.229891 15.203382 17.797264 11.173771 31.708124 -4.2433004 1.9578035 -0.84948885 10.910128 2.5121179 15.193164 9.613874 3.3129008 -13.271896 -3.54702 13.476015 17.952452 10.264973 -15.815828 -1.0437186 2.600731 2.6413825 10.644368 -3.7780948 -3.996389 3.3572514 -19.518887 -5.69132 6.6019387 -18.41709 -0.23816556 23.931515 -14.582628 -10.353338 7.4917665 -9.116421 17.51437 -39.564247 -6.6349053 -19.519192 2.5072534 -9.547574 19.828642 0.4714533 6.8789864 -10.803036 -5.541444 -0.6830294 -0.08765452 33.296753 0.71785283 -19.204155 -1.5463318 -4.944363 -8.765613 6.288852 -6.932134 18.410954 9.48656 4.0396876 -13.130081 -9.577535 12.931506 14.9461155 0.836632 -7.302406 12.432626 8.5080805 2.449659 10.533356 -29.87859 -19.249636 -2.4638329 -3.2136514 -15.900298 1.0979987 -9.5070095 14.7527485 -3.5455534 8.956511 -9.9337225 24.225748 -9.126327 -9.279571 -6.440989 1.5415341 1.8399868 17.596745 35.49179 -11.149678 -17.765087 20.837328 -3.0053866 -6.767501 -7.7540493 -6.666378 -4.673483 28.095167 -0.33480087 -1.8119547 -5.3409805 22.23904 13.3965225 19.427519 -1.352067 28.118284 -3.5050576 9.350032 -28.267227 8.05858 -3.9166412 17.62083 14.04933	Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0) is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/2-OH-26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(1-).
16189154	1.1144301 9.383391 -4.8506103 -5.9093895 2.7536724 -6.605792 -13.828754 4.106969 -4.7992353 3.8738494 6.638172 -7.7364984 -1.9286667 10.595673 1.0618865 -2.4017746 5.993908 0.6075856 -11.200075 7.863897 -8.574241 -1.0213919 -4.8833103 -8.9038515 -3.2522957 -0.70759976 0.3478511 9.851439 -2.2955213 -3.1379976 0.95030624 2.38277 4.057499 6.6478324 0.45490706 3.2035286 7.814687 3.8160777 -1.2296842 -2.9174273 -5.8022513 3.3881779 5.136676 -2.7519975 -3.2343802 -5.0142164 9.342947 -9.027045 -1.0450678 2.493538 8.116643 1.5723431 5.5331626 2.7828984 -3.610805 1.9544407 -2.5161352 -5.225367 -6.978559 -1.9843295 2.7258036 -2.401619 -1.4636303 4.7639914 -2.4121878 1.8932188 0.23859037 -0.87383276 1.6031032 5.590136 -1.3202494 3.0244677 -1.474175 -0.51136345 -3.8614392 -1.6113715 -3.0438328 10.534578 11.156395 7.3618054 1.2485487 -5.741021 2.3184962 0.5320952 0.96588945 -5.2427897 2.1785014 -1.1460632 14.468089 -4.774366 -7.121355 -10.825982 -1.3056675 0.23591216 -1.5184413 3.335911 -0.91615295 -1.9654044 -6.8509893 2.156854 -0.71014816 -8.648567 -7.9936943 -5.222739 4.019567 4.4152203 -1.0091305 -4.2529545 -1.2817233 4.5087266 -3.7233021 -2.2760603 -2.451874 -2.8107073 9.00549 -9.224908 1.1424673 3.2248125 3.1589515 7.794804 3.935526 -4.172956 -7.67205 -0.2637422 9.111192 -8.311156 11.759628 7.7628803 0.13476676 3.4687555 7.541939 0.66715425 -13.700472 6.66059 13.714668 5.3342905 0.071269184 -5.06641 3.3767478 6.7830353 -1.7909384 0.31148803 1.273824 6.7221212 9.087659 -11.105846 -4.2881174 6.023515 -10.2204 3.1196399 8.609887 -4.760071 -9.536559 2.2129452 -2.455787 -2.6011014 7.248799 3.1052558 2.571395 -9.900307 -3.934502 -2.7860193 -7.8670397 -3.6981308 2.0585022 -8.537222 15.449002 2.2517135 -2.6967316 -3.4608197 -2.919514 -6.5295367 12.484613 -3.041665 5.2400103 -5.2821646 2.8853252 0.11502465 -5.3217635 3.0498092 9.13509 1.2020693 -5.444298 -2.52269 8.480948 0.34279191 -5.8107576 2.8831704 -0.8414317 1.9647295 13.34807 -3.200653 0.40325168 -4.64077 -5.455523 -4.3488646 1.783728 -2.1945002 -1.2958642 1.0099576 4.8599916 -7.879903 0.5830693 4.517652 -0.1146819 5.5014844 -0.44910908 -1.6332021 8.117053 6.935534 -2.0469077 7.773573 4.074206 4.1925845 9.576021 4.0261235 -2.1973615 1.0574217 -6.9419527 -1.0774953 7.6324925 -13.281122 -10.716253 -5.7850027 -8.1004715 -0.72842306 7.9165325 -4.4787817 2.950358 -2.519014 -0.20269035 9.6503315 4.322838 -4.2646484 -1.2253811 5.00435 -2.7758446 4.251026 3.5267508 -1.0687127 1.5101343 -8.877451 -9.0444355 3.4693854 -1.5694982 -3.8573031 7.593365 4.211377 -7.2762213 0.50025386 5.2724648 7.0111012 9.560137 -2.1413732 -9.059765 2.4841712 6.736986 -9.169454 1.7086087 -9.461334 -4.290219 -2.3889687 -5.540216 7.3229055 -10.422896 -2.6662874 -5.423707 0.26610863 1.594389 6.2118106 2.0384297 -0.52399194 3.7615774 9.2226715 17.338158 -7.410401 1.6097213 1.26752 -3.463465 -1.3241115 -11.13594 -6.595111 -5.7041917 7.7909245 3.384051 -5.6213675 2.2569392 -4.096075 4.372808 -2.3544388 3.626718 0.5974302 11.368194 -2.876552 3.8907247 -9.757976 2.3179889 1.9876084 -0.048985183 6.8453135	Dafadine C is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2,6-difluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and a difluorobenzene.
118987310	6.5417666 9.881922 4.0012283 -15.358227 7.249255 -11.879969 -5.194278 11.534512 -11.393249 7.238162 14.812235 -17.659027 3.1428368 -0.11474547 -1.5791861 -10.030751 -4.982148 9.243292 -23.122675 1.0207306 -13.145956 -11.536077 -2.7206974 -23.86128 -10.175584 16.55494 1.2779083 20.067732 -12.488016 -13.58288 1.9885371 -11.373427 -3.8757427 12.060281 17.083826 13.714506 -9.28873 28.92225 -5.4003806 13.427778 -5.1206274 -17.864252 -3.8741982 -5.3796334 -22.369041 1.0584092 -1.330626 4.4900866 -1.07365 10.491537 16.681946 5.009953 13.852397 8.792068 12.792626 -15.638262 3.3742719 -1.2262101 -1.2931554 -9.8204775 -2.3489606 -22.822638 6.552816 25.184193 10.511929 2.9767406 1.355806 -3.5318394 7.1408024 -6.79221 -1.2689646 -1.0409526 -11.830238 11.577244 -3.4180796 3.7770832 -7.7318993 11.481698 3.1545637 6.412425 -13.929902 -2.0775185 0.5045933 13.943355 3.2455416 -2.4908748 9.638008 6.400903 26.643925 -9.621424 2.0386124 11.55234 12.39534 -4.4052873 -1.470075 2.259754 5.3460827 1.0960219 9.799616 16.089281 11.840301 10.507303 -8.722817 -1.648059 -18.565966 8.011235 1.7887478 0.78540933 8.879449 21.26637 -13.98519 6.648226 -19.932161 -3.4770012 6.897958 2.8875248 -4.9320354 8.5907755 12.151128 19.619144 25.711683 6.675898 -16.2272 2.0026417 9.420082 -35.981117 19.735659 26.20811 1.4477324 14.728554 23.964417 -14.119192 -10.269004 9.223472 14.002208 -4.4920526 10.028123 4.425752 29.427267 -1.2081001 -12.868425 3.1715794 1.8648934 10.6596 24.507349 -31.29538 -7.160549 24.05408 -18.45922 1.6990006 7.242439 -1.0642595 -19.193005 6.484655 -10.49692 7.421447 9.628338 22.947084 30.768194 -2.3956974 -18.454464 8.236725 -13.665062 -16.582413 17.451654 0.8510848 11.816981 19.997635 -10.038076 14.331546 10.317824 23.208508 -2.2358356 2.209152 -6.1487207 -3.0995166 32.93555 12.020563 -23.536045 -28.78009 2.8162572 4.910456 -11.214107 -1.5054373 15.925124 9.693686 -6.6738114 2.3074005 9.809927 18.33259 8.922991 28.431374 -5.9389024 -4.6463213 -0.24472788 2.0153694 1.5816789 13.223197 9.028353 3.119369 -13.457754 -2.9300528 7.584372 7.004069 6.534173 -12.302545 1.5728297 -0.96848583 4.089131 2.476772 -7.944078 -3.276409 7.7555904 -16.628098 -2.869117 1.1274884 -11.54175 0.021169126 19.21529 -6.8109207 -7.095255 11.18163 -10.425135 7.2313695 -35.13406 1.1442206 -12.284955 -0.09167109 -10.538599 15.701773 2.110912 5.8048615 -10.952473 -10.699818 5.8913136 -0.7199922 22.240149 -0.6534908 -10.534584 0.48802233 -2.2250488 -4.2695227 8.732674 -8.420147 9.915923 7.8254514 2.184097 -5.385748 -7.1676292 14.769571 10.01643 2.2014468 1.4955342 5.0569606 2.118774 -6.1463776 11.450208 -13.46064 -13.515654 -9.0326 6.293982 -10.801572 -2.5496125 -10.297866 16.214418 0.47536635 4.072649 -11.529483 16.288303 -7.2336936 -10.329655 -7.016729 4.646901 2.5472648 6.1906734 22.09929 -6.227772 -8.614391 14.307788 -8.775909 -7.899501 -2.4483557 -8.003135 -0.9141706 18.958399 7.436206 3.6577168 -1.8481216 12.412012 9.597531 18.982878 7.048916 12.461878 -5.0149817 8.226131 -15.617746 4.3604665 4.7417426 8.765104 10.741959	N-tricosanoyl-14-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 40:1 obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tricosanoic acid.
11101442	6.023003 3.448078 -3.0927706 -2.3065634 -6.7533474 -5.54364 -4.751368 0.22846295 0.5647223 11.48371 7.855949 -7.7044115 0.19949275 13.326284 2.4910915 0.6473148 12.750252 -1.9575198 -9.723744 5.3515806 -9.564716 -8.402948 -8.394721 -4.3035293 -10.533084 2.223458 1.0807744 20.006603 -2.355806 -5.864687 0.5215378 2.960213 -0.8098198 7.6231337 11.059711 1.9951327 -0.1917198 4.0972915 -6.5826645 2.546237 -4.1926336 0.10673246 10.885302 -3.0060382 -2.203988 -4.071697 5.2361264 -3.2601376 -2.3489006 5.997193 5.807764 -3.1611524 6.4336143 -1.1258273 2.718195 7.792925 1.7124914 4.5095005 -1.0169607 -1.1876156 6.5264964 -9.471894 -2.6048942 10.944852 -1.9045519 -2.1121688 3.9775505 4.8211465 3.5357149 -3.4839659 -4.9169374 2.6537583 -6.63686 1.2721922 5.6833706 -5.2423334 -2.3560092 10.28404 5.6713114 3.8092003 -3.3046906 -0.4430012 0.120079905 9.298969 3.2693746 -8.1544075 6.5152316 -3.5583384 16.524784 -6.3161354 4.2935085 -2.5618474 -1.879944 1.9910015 -3.2344375 7.9652762 -1.249582 2.3817792 -2.5447035 1.0693676 0.37760895 -8.513825 -8.019231 0.4745335 3.829383 4.2147784 -8.71018 -5.6804624 -4.6273346 11.047907 -11.339628 1.306897 0.8810401 -2.5020187 4.5262213 -4.5807924 -1.8713166 -1.1957595 5.7476234 9.260311 3.758683 3.8328507 -3.646903 -2.8812382 6.0192404 -12.417657 10.638897 6.991185 -4.478992 11.885459 6.9377646 -0.19210109 -10.062414 0.27694696 7.2827168 2.47091 6.0820675 6.841823 9.862464 6.373849 -10.038135 1.0438824 1.641498 7.3860755 1.127141 -8.570897 -7.2389374 5.3824086 -5.6358824 0.626893 -4.580627 -6.1680284 -8.763048 5.0766525 3.619526 -2.7546213 4.0211215 5.286489 7.0881367 -2.697592 -4.4601226 4.178306 -8.915258 -6.6826415 -12.184215 -1.449245 7.6810164 3.3009133 -4.583442 -3.041173 -0.20223536 5.7635283 0.35808975 2.5481985 -2.0206153 -6.0831385 1.4930382 10.412079 -5.386427 2.0298157 0.76953006 5.9908953 -7.8618016 -1.0079927 6.397991 0.7024187 -2.2425442 2.1350749 2.7276182 4.7620077 7.651104 7.504892 6.6059604 -7.856998 3.6923974 3.630928 6.7001333 -0.7930747 2.3454306 3.682473 2.793916 -1.0479819 7.145473 6.352733 3.465328 6.5690546 2.478138 -2.4223704 2.2312238 4.4584227 0.4446329 -0.7992081 -4.314997 -5.699317 2.658668 3.083454 -0.027389994 -3.6509047 -0.15620843 2.1248164 6.2364683 -7.02916 -4.797888 0.51466763 -2.6573858 -7.8083453 -3.00084 1.5996691 -0.109031916 5.3009152 0.053372353 -0.051857695 5.2085853 -2.4624267 3.1004925 3.2646282 4.832723 0.17973764 0.6193805 -9.63275 -6.5909276 -1.2016819 -3.281197 1.3642755 -5.6779404 0.8262013 0.42516953 4.373412 -3.7706513 -4.4538918 4.1692758 3.8321962 -0.112798065 4.428889 -3.0394561 6.2789583 5.509048 -3.6451256 1.4634719 3.160045 -6.7159443 3.653551 -5.9649425 -0.15989335 -5.514788 -3.9125113 2.9330306 -3.3116288 5.880473 -0.65613985 -2.263526 -2.9639125 -4.2380905 8.010962 9.131554 -2.6627843 -3.5565972 -0.62647265 -1.7483652 -8.862604 -12.85062 -3.889164 -2.9863737 1.056594 2.4904318 -7.6387334 -12.458508 -2.3034177 10.7657795 5.8963985 3.350658 0.5018771 13.5727215 -1.3350914 -4.392597 -12.536157 2.5272334 0.29945162 1.2334213 4.6304374	25-hydroxycholest-4-en-3-one is a cholestanoid that is cholest-4-en-3-one which carries a hydroxy group at position 25. It has a role as a bacterial metabolite. It is a 3-oxo-Delta(4) steroid, a cholestanoid and a 25-hydroxy steroid. It derives from a cholest-4-en-3-one.
49852333	1.5917668 0.37925592 -1.1626685 1.549516 -1.7651547 3.203342 1.0497566 -0.5860875 -0.8178991 2.056487 -0.5975716 -0.8916048 0.60295445 1.1233165 -0.9384059 -2.4124599 1.1801345 -0.40552646 1.6251236 0.3915832 -0.18692139 2.2038856 -1.3662542 0.645336 -0.32374904 1.1216052 -0.7204381 0.37536383 -0.51660836 -0.3944786 -1.9759248 0.12956244 0.3301115 0.43683535 0.84314245 -0.90110064 0.6661741 2.7910721 -0.19747269 2.966851 -0.03439322 -2.3117445 -0.99817973 -0.081476 0.15152177 1.6474369 0.88410014 -3.1699219 -2.182913 -2.957122 0.49957323 -0.8830281 0.9716748 1.7128385 1.0095887 1.8364387 -0.24340793 0.06989379 -0.9078718 -0.15382442 3.0724597 -1.5009224 -0.39840955 1.663383 0.15826961 0.16595182 -0.5835081 2.7016077 -0.36351132 -0.18005174 0.9820626 -0.51668453 -3.4343457 -1.5576525 1.058345 -1.3870833 0.76196724 -0.020131022 3.2390428 0.40003252 0.4235688 -1.4172153 -1.5223099 1.8265188 -1.07925 -1.9295354 0.8802663 2.084334 0.7771924 0.6903667 -1.2688082 0.024646506 -0.322123 -0.5736744 -3.3693736 1.8696554 0.777118 -1.8669477 0.8120851 0.6685659 2.9978144 -2.7202494 -2.4969978 -0.48832035 -0.992195 -0.622355 1.4071859 2.117235 1.5907869 0.30538842 -0.3037514 3.2454953 0.039530635 -1.0037087 0.6502378 0.60911274 -0.5573251 -2.7247612 -1.0377545 0.90590423 1.1863766 -0.40818763 -1.070978 0.4217803 -1.4734092 -0.20707816 0.51671314 -0.7850088 -0.33595872 0.920956 -0.06416078 -1.189096 -0.8329249 -1.1906252 0.54804313 -1.5410514 2.2765145 0.18739122 1.2581425 -1.3816803 -1.1460639 0.45256644 -0.30022976 0.7090141 -0.7976247 -0.19685732 -0.54303575 1.0009527 0.56285256 0.3525775 -1.5058593 -1.4578699 -2.2494512 0.22344184 -1.0756587 0.22653106 1.2761811 2.0575714 -0.52066547 1.6435674 0.46454984 0.33040115 -1.5340818 0.56549835 0.7237335 -0.4665798 0.04808426 0.82860434 0.9985061 0.3298957 -0.6192212 -1.3087 0.53038 0.36556822 0.09386028 0.4142735 2.0162263 1.3714732 1.2037361 -0.05970128 0.6837279 -0.79188484 0.3609735 -2.9205358 0.76851505 -0.19998434 -3.379623 1.6139295 3.1124697 0.31203297 2.4145842 2.7647066 -0.8611421 0.41773474 -1.2268249 1.9294529 3.0962548 -0.61652625 1.160436 1.0012909 -1.5412376 -0.72714037 1.0259814 2.1901336 -0.048441626 -1.2032142 1.6502488 -0.59532267 1.0910554 2.0816529 -0.91542196 2.5574026 1.4232553 -0.34614187 2.7792544 -1.3911723 -0.8407486 0.09697986 0.57655776 0.55786544 0.021731272 -2.4516473 0.47795552 1.4518623 -2.963006 -2.2145572 0.8397944 -1.0402384 1.8335713 -0.36198252 2.0259485 1.7452841 0.87250894 0.23532844 2.2179525 0.94916606 0.10361335 0.30400845 0.12650736 -0.38518128 2.3992712 -1.6553624 -2.487663 0.44890112 -0.9578949 -2.4793968 0.83944225 0.6559428 -2.4534647 -1.7114048 0.7228542 1.2735506 1.1171881 3.2729435 0.43936 0.2962138 1.6867257 -1.8521371 1.8189274 -1.1746433 1.0865792 -0.7217406 0.85894203 -0.34498546 -0.32058007 -0.35688227 0.9908258 -0.8940715 1.255722 0.75240684 -0.5416002 1.978483 3.088026 1.304081 1.5055588 -1.6860068 1.0962038 0.91455305 -2.923591 -1.7572392 -1.6045685 -0.7893296 -3.1079454 -0.09835529 1.3699524 -2.952146 -1.2102139 1.0377272 -0.73718995 -0.06955818 2.9249773 -2.5367517 1.6503382 -1.1045492 -0.7242428 -1.8948708 -1.5108086 2.2096722 4.122428 -0.9703399	Fe4S2O2 iron-sulfur-oxygen cluster is a hybrid iron-sulfur-oxygen cluster in which four iron atoms are linked by two sulfur and two oxygen bridging ligands It has a role as a cofactor.
91826546	-0.11060594 5.877059 -5.107402 -3.1911237 2.3864126 -4.2817397 -7.4134765 3.024321 -4.0396485 4.8928432 7.771496 -9.971499 0.86535966 9.686704 5.6921787 -2.8546462 2.137699 -0.52305377 -12.0575905 4.033689 -3.7135446 -3.0860097 0.19011787 -5.212936 -0.9604479 1.4105334 -2.1025 4.9201636 0.1762363 -7.6285996 1.8155435 1.2668285 0.9899081 7.3723598 3.099897 4.0783234 -1.2535633 4.3792434 2.631412 -2.356065 -0.9244987 3.9564354 0.44615543 -4.448977 -0.32886332 0.32112828 7.605179 -4.948423 1.5914192 4.0819426 5.0120587 -3.0270495 3.6639466 2.9919243 -0.49137843 -0.3779388 -2.1749845 -4.3703384 -5.4309487 -1.0365419 -2.358491 0.099084124 0.2887698 2.660804 -4.241943 -1.0114 -0.6276408 1.9950594 -2.736613 1.9527235 0.9749331 -0.26883596 -3.7700946 -1.1402674 -2.7574565 0.66632974 -3.9789631 5.463709 8.679562 6.2384453 2.2022316 -3.4309058 1.2249206 1.3251437 -1.2060411 1.5842308 0.5281508 0.6342764 4.864321 -3.5536172 -3.5614777 -5.250432 -1.810012 -0.5713529 1.9699893 2.448897 0.21397986 -0.7217806 -2.1759014 0.6513197 -3.9392674 -7.8829665 -3.8194528 0.5498503 2.882492 0.7190993 0.9850359 -4.3577943 0.6504743 1.8623207 -5.9370117 -1.2338667 -5.6133976 -4.619469 8.804952 -3.1392934 4.0760374 3.600173 0.45689794 6.3221993 5.3241243 -2.5091217 -5.855417 -1.9136385 8.02098 -5.839239 9.092038 5.227599 -0.98214364 2.0799797 5.068719 0.7130578 -9.889124 1.7634352 7.162944 3.5636985 -0.06378299 -3.5371816 2.7601585 5.0465856 -3.595782 -2.6777136 -2.4607737 2.8532217 6.9114065 -2.8632054 -1.1413538 2.0662675 -6.9284124 1.0649652 7.062542 -2.7269716 -12.780542 1.3836095 -2.5187027 -2.5684204 2.905392 0.4706698 0.8882861 -8.578546 1.1175166 -1.9464799 -7.2268343 -1.2868043 6.1725993 -4.73488 8.2062435 6.2122746 -0.31911084 0.0876259 0.48384604 -2.6845067 7.423723 0.84406555 4.824498 -2.8325539 3.6135676 0.6805681 -2.4567428 2.5439262 5.1577325 -0.9598782 -2.904261 -3.1051114 5.300756 -1.6616328 -6.919795 4.811098 -1.7911935 -0.3340468 9.572633 -2.206077 -2.2713938 -0.9164061 -3.550843 -3.4528213 -0.78206414 -2.8339782 -1.0913031 -1.5126051 5.0881367 -6.753812 0.34637952 0.14556535 0.06516103 2.1360004 0.17233385 -2.5973105 7.0417852 2.7050045 -3.172896 10.136319 5.135988 6.838928 5.9445662 4.435476 0.39840198 7.3135247 -2.9747567 -3.5128832 1.71115 -13.087959 -7.2630916 -2.8482122 -7.200211 -0.32310084 7.584405 -6.0766554 2.3290079 -4.6804147 2.358735 10.509603 0.46867597 -4.2277837 -2.282464 2.8941088 -1.5703017 0.16759734 3.7028365 -0.713513 2.1444454 -6.3527884 -2.7349634 0.6979393 -3.2936633 -1.587556 4.2505503 1.698274 -2.9348493 2.7290637 2.0283065 3.4855042 6.051361 1.6353258 -3.0400536 1.2019264 2.4731414 -3.9672108 1.3132858 -8.386511 0.3694162 -1.2336322 -6.392884 6.3373275 -6.5691295 2.7938092 -2.3875895 0.4985554 0.44366795 7.2857933 0.88761675 -0.21328877 1.8198925 6.4821625 10.4787445 -6.9086018 5.119456 3.6266599 1.8253307 -2.787596 -4.4045954 -7.0071936 -0.9637251 7.535918 1.3654733 -2.001916 5.4932065 -1.8687601 1.9507363 -2.577814 -0.23506841 0.06518459 5.0258784 -4.1007867 0.39551497 -5.7330627 0.7234143 3.8529892 -0.8908206 0.64139754	Neutral red(1+) is an organic cation obtained by protonation of neutral red free base. It is a conjugate acid of a neutral red base.
5364645	0.91894543 1.8561003 -0.55432826 -2.9761727 -2.6659913 -1.6992103 -2.1163182 -0.08700492 -3.7428257 1.7280805 3.4579587 -4.3933377 1.5678164 2.9414644 0.4049675 -1.1626356 -0.11135958 -0.4748875 -4.6961484 1.3681498 -3.2210639 -1.1309754 -0.43282825 -2.9931705 -3.4832625 0.5595001 0.80238116 6.047887 -2.119747 -2.2158604 1.1485658 -2.5272143 -3.3561544 2.4913228 5.802496 2.6484294 -0.7174746 0.723333 -1.5067832 1.4396489 1.2625654 -2.0552454 -1.0962101 -1.3948286 -3.2752564 -0.7341444 0.7449591 0.54483736 0.8456062 2.7183883 2.8296046 0.92266214 1.1492764 2.0255597 0.14088434 -1.2246486 0.82793486 0.2351568 -0.20987292 -2.5626533 -1.1065528 -4.5330644 1.1638381 5.64825 0.18916726 0.4842952 2.410444 1.3830491 0.4937334 -2.5469885 -0.14075686 1.630085 -3.8701603 -1.0110769 -0.6052198 0.5585005 -2.520222 3.7063568 1.4915806 2.19457 -1.2172213 2.43798 0.29483703 4.108365 1.0488018 -1.8756231 0.105718076 -1.587368 5.863249 -2.2481868 -0.107194066 0.015322179 1.1105891 -1.0235579 -0.4262691 3.4414585 -0.6867436 2.471542 -0.8699278 0.93624234 1.2636263 -0.9187796 -1.1203693 -0.2937718 -1.5575415 0.8380134 -1.590443 1.0985868 -0.58924586 2.2379236 -2.1208942 -2.7452157 -5.16795 -1.8016052 -0.71269673 0.700105 -1.5648239 3.198468 1.4737245 3.7345178 3.271122 0.796666 0.6509904 2.2140014 2.0667768 -5.3602996 4.238299 4.5960183 -1.0012907 1.1330041 5.2646003 -2.1842535 -3.4216702 0.6831155 0.9469344 -1.5712619 0.06372877 1.16299 4.4242454 0.14601094 -1.8544294 0.117548324 -1.3408517 1.1006318 1.8093596 -6.0151834 -1.1742992 1.5567411 -2.0543246 -0.3854764 -2.2398512 -2.1356711 -5.4471335 2.7812884 0.8971982 -2.3308537 -1.3072895 3.1470923 3.2827003 -1.590768 -1.7532219 2.015514 0.21415159 -3.566453 0.76509744 0.9337945 1.3788291 3.028064 -1.0067421 0.6071037 -0.8917638 5.189046 -1.6676705 1.5411 -2.2610784 -0.9896193 3.3942394 2.8379407 -3.2541523 -4.7328415 0.9261207 1.308954 -1.8585601 0.6056933 2.754613 0.7915 -2.0634058 1.0577589 1.1340265 3.5504334 0.8464073 4.3409567 0.03290786 -2.5692136 2.595729 -0.298006 1.8016566 0.96818364 1.80537 1.2152567 1.4157856 1.0753076 1.0808914 1.1305658 0.038259253 -0.57413054 0.87519705 -2.2001402 1.9204167 -0.9806932 -0.01225809 -1.0781709 0.86621344 -1.4927292 -0.15629068 0.6314729 0.95223343 -0.90660805 1.0311354 -0.4846118 -1.2371136 0.67143613 -1.540247 0.9298612 -5.271655 1.8120421 -2.5411184 0.6759082 -1.8881876 2.7663562 2.1675234 1.2710556 -0.022899762 -2.527185 3.8320081 -1.0435666 2.0551357 -1.4751964 -1.4479795 -2.516111 -2.558233 1.4683762 2.9267678 -1.3085963 0.84433377 2.0901158 -1.6851449 -0.9668978 -2.1981676 1.212293 1.8947835 0.74572206 0.58351666 0.91063213 0.63043267 -2.202771 1.8757875 1.0769134 -1.8868397 0.27817237 1.6017678 0.13541391 -2.3979661 -0.8121118 1.496849 2.6958559 3.0672898 -0.15038338 2.2816842 -0.26903552 -0.100539714 -3.0113328 -1.0666927 0.08873132 1.4760355 1.172148 1.7134448 2.3446202 2.5104873 -2.0429869 -3.5724232 2.6497717 -1.5366334 3.5417233 3.468219 2.1142888 -1.4688485 -0.6580573 2.3207614 2.0791492 2.6450431 1.9204015 2.3417404 -3.5190856 -1.1254692 -2.7751975 -1.2236407 0.9791136 -1.1516222 0.44040373	(3E)-2,6-dimethyloct-3-ene is an alkene that is (3E)-oct-3-ene substituted by methyl groups at positions 2 and 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
91828281	4.6305294 6.9057603 -4.3016105 -3.3964992 -5.3658385 -8.570357 -6.078252 0.34271854 -0.6221168 10.568847 7.821133 -10.364725 -1.0952679 12.230625 2.4474084 0.026802361 8.865053 -2.517087 -12.218869 6.571989 -9.623692 -9.776772 -9.460124 -2.8080451 -10.722436 3.2674508 1.7776183 18.279785 -2.1240208 -7.3755107 0.7166681 1.0777756 -2.6907878 7.6049385 13.269859 3.223903 -2.642955 4.672258 -6.7371116 2.6838202 -4.24935 -0.3921426 9.989208 -1.1921597 -3.795847 -3.6778984 3.7517347 -1.9079455 -2.3664758 7.0437336 7.1404915 -2.798427 6.394125 -0.94011617 3.5480194 4.889756 0.7387859 4.87486 -1.0013316 -1.089861 5.0003 -9.109396 -2.8775985 11.143307 -3.6924188 -0.45520616 4.252214 6.4024525 2.9243743 -5.659876 -3.797029 3.6422212 -7.334855 0.13885663 3.8173347 -5.5751085 -4.0674534 11.42211 4.6872635 6.3068886 -4.807972 -1.5608629 -0.3188987 9.440736 2.9669445 -8.144001 5.7942634 -4.4533195 15.458308 -6.5733147 3.7909076 -1.3544654 -1.8752856 1.4263161 -3.7545016 6.3771305 -1.8492168 1.6777171 -4.495881 -1.0557983 0.8112864 -8.026896 -10.324796 -0.33350194 5.2835417 4.224583 -8.204466 -6.045694 -5.4380383 8.341491 -11.285899 1.3272314 1.4920292 -0.7419272 6.149053 -5.7452645 -1.591939 0.936264 6.716158 9.594065 5.6557655 3.7718444 -4.527792 -2.3283317 7.1490283 -12.737258 12.030154 7.63574 -6.2110043 7.058276 8.428007 1.22366 -9.375332 0.9526793 8.142772 1.0494072 5.906942 4.2960477 10.073567 6.601708 -6.8313665 0.8650136 0.45740557 6.9349537 2.2985268 -6.8530583 -6.2337303 5.3370256 -5.5482674 -0.934553 -2.7643733 -4.262788 -9.660781 3.7737565 4.8654895 -3.545064 6.542515 4.794085 7.280979 -3.2317662 -7.324618 5.031567 -6.165179 -6.040386 -9.28177 -2.8083217 8.6230955 2.7789571 -5.677291 -3.0827131 -2.3077524 6.9204907 0.5194305 2.1193802 -3.2488856 -4.7765007 2.1831427 9.807179 -5.12395 -1.2757533 -1.3439682 6.578056 -8.874753 -1.1918482 6.046486 0.960425 -3.10685 0.8422156 5.0657463 5.6543355 7.954852 9.60222 5.512688 -7.3713756 1.89221 2.7265835 7.93744 1.3402424 3.0955746 3.9715915 2.5068076 -1.1858819 6.7067394 7.37193 5.6278048 5.660833 3.3976789 -1.6204628 3.9665565 5.0162644 0.057196625 -0.96428674 -3.490525 -7.168984 1.1593312 2.2698402 1.0346999 -3.6546814 -0.32123202 -0.91889304 3.6199012 -5.6826167 -4.4954524 1.1315738 -2.6550882 -6.4942126 -4.6575136 0.64343834 -2.48704 7.2706594 0.42888108 0.14637785 4.654311 -2.5363617 3.892468 2.3118432 5.2673683 -0.90447646 -0.62610686 -9.337565 -8.186176 -1.9448614 -2.9844306 1.2069085 -4.3283215 0.40890542 -1.8608472 4.112834 -3.7242587 -4.5525923 4.962985 1.4151728 -2.3493865 5.191067 -0.5432262 5.814148 7.2196784 -3.6040003 0.27814263 3.7183928 -5.308692 0.6098163 -5.41114 0.09126855 -5.1310945 -1.9150808 4.014437 -2.601985 6.0145006 -0.8001961 -2.5052733 -3.8208494 -5.187085 6.8959618 8.82291 -0.45055082 -0.3819098 -0.6943256 0.7796122 -8.801321 -12.33751 -2.7039237 -0.13840815 3.020978 3.7925675 -6.841995 -11.735122 -1.1480918 10.886062 5.4686337 2.3133821 0.08284684 12.6928005 -1.2972021 -4.584461 -11.657165 2.1608844 -2.671533 1.4429214 5.2245746	(25R)-3beta-hydroxycholest-5-en-7-one-26-al is a 26-oxo steroid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding aldehyde. It is a 7-oxo steroid, a cholestanoid, a 26-oxo steroid, an oxysterol, a 3beta-sterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
70697742	1.049952 3.5783334 -0.6185855 -2.9323528 2.7338037 -2.189683 -6.3870373 3.8375642 -4.3814545 2.3654833 6.6198297 -7.0562935 -0.114186615 4.153606 2.386896 -4.0315876 1.207876 2.2016983 -9.624194 1.4711299 -4.836141 -2.5292976 0.12248701 -6.395834 -1.0953314 1.1868658 -2.6207094 7.2653265 -4.5334535 -4.8215165 0.29819894 -1.7764226 0.90175647 3.9416142 2.5200148 4.4253273 -0.006721787 6.589704 -0.31372303 0.042501003 -2.509245 -0.9206876 -0.6102388 -4.617395 -2.365607 -1.3798499 5.1494846 -2.33223 1.2088779 5.4130445 5.595972 1.3303449 3.2534895 3.1862445 -0.12948352 -2.5790622 -1.2169666 -4.2465057 -2.1818604 -1.3502948 -1.6559243 -5.7163153 -0.5186921 5.2821994 3.5251899 1.7154394 0.36331522 -2.858501 1.4162937 2.0320938 0.9837671 -2.418135 -2.3674634 2.8232117 -1.9879049 0.55357337 -4.2712708 8.470712 3.3537796 3.5263004 -1.5635444 -2.261148 1.8019236 2.1632745 0.09876706 -0.6307835 2.2996476 0.19034126 10.317697 -3.456117 -0.43306476 -1.776666 1.0354321 -1.9770161 1.3622146 -0.07677746 0.8908805 -1.2195121 1.6704324 2.4384441 -0.07579219 -0.8411646 -3.782979 -1.9559213 -0.726638 4.6120787 2.4165487 -2.3559866 1.6803864 4.8944774 -4.3966537 0.22378579 -5.572008 -0.17575525 4.885284 -1.1450169 -0.22041595 1.0046638 3.2972126 6.229421 6.053946 1.1756132 -4.4967427 -2.1582975 5.123521 -9.557754 5.4694185 6.3535347 -1.2108951 3.8990102 6.760058 -2.7219186 -5.56071 5.390545 6.933963 3.5440695 -0.4130729 -1.1649054 4.513355 3.9760945 -3.4881165 -1.121255 -0.76033276 3.8195596 9.238441 -7.7665157 -1.2239 5.3036327 -6.1337104 0.7943152 5.4456954 -1.4980782 -6.813008 2.078479 -4.3218713 0.8948677 3.9042156 4.339267 5.5944767 -4.550622 -4.59023 -0.114833616 -4.1423726 -4.1028185 9.939974 -1.451816 8.231301 6.5209475 -4.397714 1.1271245 3.9619842 5.5821853 2.3933177 -0.83975697 0.075171575 -0.90903485 7.742412 1.3505815 -6.345869 -3.873406 2.9141603 0.097323716 -5.3100142 -0.9891903 3.7934597 2.359199 -3.7984521 2.8140004 1.304916 2.5628538 2.807095 3.0041337 -2.1724598 0.79267275 -2.8400466 -2.2099984 1.1307076 1.9829731 0.30541095 0.57153845 -2.5715618 -5.225563 0.69807696 4.478194 0.020973012 -1.8138502 -1.4778411 -1.3606659 1.2084346 2.0476131 -4.739439 1.5833216 3.1794178 -3.2161713 2.2363265 2.7620454 -2.2143946 3.2393317 0.532677 -2.3728418 0.2581976 -3.1916208 -6.106712 -2.095843 -9.925559 1.2025948 3.164792 -2.4246845 0.6425386 -1.2864975 2.0653656 6.5333242 1.1750913 -3.8367271 -1.7466483 0.5264362 4.092028 1.277678 -2.4695368 -1.2997407 2.1007092 -3.958913 -1.084711 -1.4396 2.1636229 -0.51229787 5.5038013 -1.0428448 -3.9715245 3.6932592 1.9552165 3.1531422 5.0110526 0.027308661 -2.4615858 -0.5556582 3.4973385 -4.7520056 -3.0607932 -7.387114 1.9660174 -2.6528487 -3.2647536 0.09211887 0.4362058 0.09038365 -2.2852662 -1.5386696 2.910411 2.7171962 1.3396733 -4.112626 1.894675 3.3745012 7.7848253 1.2742513 0.4338283 0.3572911 3.9066138 -0.32136202 -5.497601 -5.2601867 -4.188193 4.177422 6.181473 0.54512584 3.1671517 -2.6747994 6.2617702 2.4778895 2.745725 2.394649 6.4952655 -2.8026814 5.3097515 -4.7822814 0.25545615 0.39523417 0.9397547 4.171956	5,5'-dibutoxy-2,2'-bifuran is a ring assembly that consists of 2,2'-bifuran substituted by butoxy groups at positions 5 and 5' respectively. It is isolated from the aerial parts of Chrysanthemum coronarium and acts as an inhibitor of human AcylCoA:cholesterol acyltransferase hACAT-1 and hACAT-2. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a member of furans, a ring assembly and an ether.
91853124	-1.701023 6.441451 3.9790263 0.043847505 0.5437268 -17.139078 1.6246042 -0.79571545 10.517639 3.4071314 -1.2444682 -5.0824695 -8.424275 7.046605 4.1481442 -1.9141626 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.277715 1.5369998 4.501811 1.5627033 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.094048 2.302013 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.9637346 -0.88776684 17.341629 5.356454 -2.3460994 8.077423 0.19299094 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910148 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.787232 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.5320797 -12.579142 9.675127 -1.3546339 1.2413392 -5.757953 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763276 -0.43349332 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377615 -0.15808362 8.469771 3.7748294 0.0046166927 3.1426895 1.8694167 2.4217937 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907014 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105325 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555674 2.2617521 8.380505 3.1322417 -8.042366 2.7388835 -0.36048096 5.4411435 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.770262 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.531041 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.3726635 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722097 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.5551091 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020586 1.73434 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227598 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704473 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.333713 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.534826 2.6707485 0.91417634 1.9342321 2.9497917 2.7416382 -2.8670764 0.35407656 9.595621 -0.3577093 -10.9333515 -4.861166 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.7707977 2.7140553 2.797403 -6.160923 4.8424735 6.7690454 7.316734 -0.25629258 -12.374178 -6.167197 3.4098482 -6.7199664 -5.118629 2.6092381 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616864 0.8222878 1.0412396 0.07725111 0.3658433 12.836651 12.810394 -0.45374638 -5.7179894 5.6334615 5.1078897 1.3326108 -3.0994263 1.2280666 -0.58584666 8.282788 -7.378695 -5.236898 -3.9954078 10.163039 3.6362581 2.6352985 -4.35616 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.2058125	Alpha-D-Glcp-(1->4)-D-Galp is a glycosylgalactose consisting of alpha-D-glucopyranose and D-galactopyranose joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-D-glucose and a D-galactose.
71435294	1.3763424 7.065264 0.14450048 -1.9250168 1.7023051 -5.890395 -3.4037757 3.9315214 -1.3984843 3.3403447 6.438537 -4.961566 1.4712329 3.1913607 1.1157161 -1.8342642 -0.18897519 0.4253599 -5.937879 3.93389 -5.5230284 -3.8613265 -2.2505434 -5.0036445 -3.69173 -0.118357964 -0.95083475 4.8437185 -2.9054234 -3.496935 -2.1588788 -1.528365 1.478634 1.8207395 2.02034 3.5897632 1.3489721 3.4531195 0.5402759 1.1241903 -2.7688324 0.45031905 0.57055205 -2.0056665 -3.1107342 -0.25474608 5.9267936 -2.7372787 -2.1276119 -0.055433396 6.543476 -0.60176474 2.2593145 3.4688601 1.4565823 -2.6123533 0.025983825 -3.4535813 -5.0620437 -0.6359525 -0.21323735 -1.2761576 1.0745713 2.4895663 0.40118462 2.9607763 1.1314616 0.38174683 1.4245335 1.3952018 -0.2816411 -0.124723166 -1.8411995 2.666003 -1.2925141 -1.7270947 -2.9176974 3.7071667 4.556006 1.4766614 0.05128342 -4.177933 -0.2241594 -0.76100534 -0.45859915 -2.1600902 1.7136029 1.233205 5.004208 -0.29597035 -1.0681696 -2.0768557 1.1390474 0.51515234 -1.1791351 1.11872 4.443496 -2.921748 -1.3515347 0.400008 0.34101668 1.330389 -3.4419918 -1.727387 -1.1067687 -0.5357197 1.6639321 -3.6131186 2.9572983 3.3635657 -5.4690866 -2.364823 -3.213601 -0.8211357 2.930346 -1.1595823 -1.0492792 -0.6690305 1.6277233 3.130472 3.3005815 -0.005362518 -6.8481283 -3.301316 5.080525 -4.294316 4.820599 5.7050376 0.60948265 2.4934967 2.4490945 -1.4181175 -5.0219903 3.5565147 2.8104174 2.0709734 2.0835397 -3.975722 5.077138 2.1602054 1.3056098 0.40641207 -0.8714878 3.2097092 8.375416 -5.299553 -0.3586879 7.111036 -4.208565 1.8853921 5.6351404 -2.4415858 -6.4708858 -1.6511672 -0.5740943 2.1479845 3.9233897 3.7149544 2.0394485 -2.4938254 -3.3614378 0.30328396 -5.601009 -0.9577648 3.1596997 -3.0062027 8.492529 3.0555758 -5.606452 -2.4673088 2.9767647 2.4962606 4.853949 -2.3633196 2.3370585 -2.6701725 8.39275 1.8595834 -2.4795036 0.08619447 2.4994793 0.09463365 -4.402005 -1.782157 2.3201838 1.7511684 -2.9716716 1.5966167 -0.1841277 -0.78891903 5.017678 2.9564235 0.18724316 -2.6936533 -4.338657 0.17142767 2.5429828 -0.18733642 -1.8709402 -0.8290215 -4.291911 -6.129855 3.0886219 3.9633074 1.6685202 0.96653205 0.73860365 -1.176711 4.0776877 5.106802 -1.9453871 3.3416867 0.52251655 1.3463682 1.3965819 0.09654938 -2.6038587 1.9531473 1.9710915 -1.2709985 0.2809012 -4.698984 -4.19757 -0.5782282 -4.3090878 -0.81467664 5.676354 -2.795578 0.22427487 -3.2593749 0.8059918 6.678573 0.48980162 -0.5543089 -0.79043657 0.22126697 -0.69831634 0.67133886 0.8219801 0.59701216 1.8361657 -3.0541527 -1.3772123 0.13115445 2.145297 -2.4743044 3.546257 -0.20240238 -2.97658 2.032022 0.5500696 4.2399817 4.208695 -2.1881816 -3.3124487 -0.890864 2.4159474 -5.212313 -0.36033258 -4.786292 0.88198036 -1.6570593 -2.076214 1.0471712 -0.924481 -2.1350398 -0.12378553 0.56807876 2.0917518 1.8495022 1.1177549 1.4825678 3.5264351 2.230359 8.517727 -0.9742426 3.1066732 -0.5247903 2.2741017 0.42144972 -3.3051434 -5.0569453 -4.6703496 2.9433823 4.092067 -2.5944946 2.7293932 -1.247423 2.1499238 -0.30813843 4.288357 1.1228958 3.5190651 -3.0374365 4.6764894 -0.98657817 -0.77761805 0.8562711 1.2102382 3.390895	4-nitrobenzyl hydrogen ethylphosphonate is a C-nitro compound that is ethylphosphonic acid esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9. It is a C-nitro compound and a phosphonic ester.
10096911	-1.658597 7.1507463 0.37405223 -5.4905143 -0.4389131 -17.271278 -5.63188 2.9272583 1.3741469 5.1794887 9.362768 -10.339922 0.5162901 11.672867 8.378155 -3.358462 6.908266 -3.3755944 -22.147491 7.2413845 -4.7889137 -11.107745 -3.9838436 -12.461688 -3.90803 -1.5103105 3.6492958 14.104088 -2.9062223 -5.276488 -0.45285112 -2.1666882 5.048135 5.285525 10.273331 5.07826 2.0014794 6.276308 2.531901 -0.39058483 -4.2466087 2.245412 -0.46954677 -7.0031652 -1.9181681 -1.054494 6.1177406 -0.8884857 -0.34626088 12.935272 10.223805 -0.8527336 6.492114 5.3399663 5.228932 0.2036579 -7.903636 -0.87053484 -3.7119284 -2.580786 0.06937918 -3.8182771 -1.2244701 5.3370805 -4.8098226 1.9729109 2.4184928 1.7165132 -0.008151233 -1.5432534 4.2359114 3.0817578 -7.6679077 3.4023888 -2.7773082 -5.4851503 -14.774877 12.489907 7.7768054 6.1980157 -2.982592 -7.3513994 -2.670382 1.4713079 2.1346247 -2.5096457 1.5611415 -2.4009726 10.051403 -4.1848817 -1.769401 -6.244002 2.5352876 1.9369066 0.7914481 -2.1949341 6.374927 1.0032487 -6.9196067 -2.1860619 4.821899 -5.7962546 -12.995896 -3.3524396 6.992516 5.02244 -0.6702318 -3.1869378 4.496929 0.5730773 -5.4864726 -0.0055057853 -4.46901 -4.8040824 11.279756 -8.780219 -0.37186372 4.583327 6.8225455 11.694863 8.241874 0.29930672 -5.364322 -3.3068535 9.381743 -16.772085 11.251216 10.070868 -8.177854 5.8375144 3.634301 1.6742114 -14.593507 7.4989176 17.126543 5.7539806 0.054055944 -5.635271 13.045295 13.4700365 -6.5859723 -0.36134738 0.31901133 6.8960447 18.528488 -15.582886 -5.6304483 7.2694607 -12.527148 2.6709595 9.59293 -2.4573164 -18.304283 5.211774 -0.87263113 3.6132674 10.937197 6.3677883 11.474337 -10.463003 -12.188698 1.9161813 -3.4193428 -5.2777762 9.672479 -3.0432518 20.20629 9.788651 -7.8233423 -3.79774 3.0032856 8.859267 8.99404 -0.6310642 -0.6784865 -1.1742394 11.795656 6.655122 -6.8445253 0.18258785 1.9307537 -1.7631271 -13.8562 -3.5003119 5.455949 -2.9475908 -6.3505945 -2.6369312 -1.0055243 0.4184133 9.105859 3.535937 3.0373886 1.6534395 -3.441042 4.4664693 7.827739 -1.3434391 1.2812124 1.1718836 2.2339315 -7.902937 4.938115 8.636543 1.634567 -1.8091098 -0.29696813 -4.0358276 7.0161242 4.5168133 -2.3142948 5.7860727 -0.774127 -4.0767865 3.4798172 4.14262 -1.1204618 0.93198204 3.0976548 -6.3398695 0.98726565 -3.953528 -8.908501 3.9830112 -9.330133 -1.5155967 0.44318822 0.22380233 3.2783623 -0.5078 3.8356416 9.874312 1.7766951 -2.611145 -3.78912 -0.33085394 1.9416533 -1.8887608 -7.3274217 -6.1095276 -1.9010265 -3.7415721 -2.347083 -1.6164129 3.8109696 1.0587456 1.5626137 -1.9127706 -4.932032 3.8492382 2.9591582 7.5257645 -0.9615916 2.4080272 -0.6782483 0.9769867 3.971545 -11.401617 -2.6539044 -4.3513284 -4.2862062 -9.339877 -5.2724514 2.2260256 -6.8158073 0.7005847 4.603988 4.547387 5.4183297 2.6766229 2.117741 -2.5350416 1.5955179 10.496603 11.915391 4.3391547 2.8782048 4.461722 5.0632834 2.0430582 -10.306117 -3.44193 -5.686219 4.7747426 7.949751 -7.132126 1.9831817 -2.3953626 12.023212 4.388573 4.3673625 0.35751897 13.075082 -1.2071857 2.8170235 -10.387691 2.118604 -1.723643 5.9365983 5.542389	3'-(3-methyl-2-butenyl)-4'-O-beta-D-glucopyranosyl-4,2'-dihydroxychalcone is a member of the class of chalcones that consists of trans-chalcone substituted by hydroxy groups at positions 4 and 2', a prenyl group at position 3' and a beta-D-glucopyranosyloxy group at position 4'. Isolated from the stem barks of Maclura tinctoria, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of chalcones, a polyphenol, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-chalcone.
10260031	2.950342 14.764462 3.7841587 -1.2256453 3.8167868 -14.580485 -5.145279 7.4366283 3.8459392 12.0586405 16.206211 -10.509859 -4.2725434 13.533934 3.2281241 -5.9127183 6.5514913 -4.286388 -27.680231 12.422116 -21.384804 -12.117708 -13.631988 -10.8192 -17.147871 6.751793 -0.92147315 13.421362 0.12326965 -11.246132 -5.909868 0.9499966 6.6030507 14.740199 15.911723 4.7613654 5.719895 9.674913 2.3416774 1.362371 -10.882708 -3.6657488 -3.1721091 -2.469956 -12.625248 2.010666 11.625848 -4.6062202 -4.079764 1.6585418 19.122156 -1.0079637 14.311192 7.2515774 16.373556 0.80223274 -0.079007365 -4.176001 -11.292878 -7.5628743 6.9086905 -7.59703 6.8639054 8.519183 -3.29589 0.76346165 5.5233455 3.3052971 2.4706087 -0.958524 0.42796066 6.625129 -16.321234 3.3245058 -4.194514 0.37169883 -11.013415 5.1773653 7.184665 -0.67312676 -2.2086954 -8.007426 -2.0180428 2.7872868 0.30223608 -4.449902 8.737534 9.127444 12.108564 -2.8961308 -6.7520013 -6.537329 5.136927 0.14536539 -7.592782 2.4606135 12.66843 -2.6182177 4.140058 4.1847086 10.26888 5.502182 -7.573153 -0.2475309 -3.8342063 -1.3173226 2.5808914 6.496153 5.70273 19.264643 -15.570291 -2.8972785 -5.0973096 -4.70654 7.419489 -2.3423266 -6.1019926 -3.251227 11.287976 8.21703 17.625813 -6.174376 -22.417889 -2.4849634 6.3847065 -16.897093 26.413765 12.826723 -3.1905367 15.59844 8.015653 -2.4507227 -18.319622 15.8956995 20.229918 4.9540668 9.711559 -3.4567485 16.68251 9.981957 -0.33220464 -1.2553961 5.7575617 16.557777 22.255695 -14.831946 -7.869167 23.897009 -15.957819 2.1327353 9.563843 -1.2147235 -18.993847 2.3865376 -3.2257946 1.2768903 14.747705 14.196426 10.460018 -6.646962 -6.9298606 1.9162458 -18.286335 -5.8531866 2.788688 -13.152811 25.853859 9.024943 -12.940089 -1.1094885 3.3792286 3.2432392 12.1243515 -6.563645 7.4821324 -9.05531 19.050114 3.8238742 5.403654 1.3006397 2.4482033 1.6253839 -3.1643004 -6.142024 8.793675 0.37209165 -5.8302717 -2.360884 6.0565867 -2.5291817 16.528976 10.630423 1.1773373 -6.2181096 -7.2005467 4.5963144 1.777743 -7.793154 -3.13553 0.6243939 -4.1124487 -8.222681 9.348333 15.690426 1.2669829 4.569698 -2.3287752 -5.491399 12.638359 8.474547 -4.844437 6.7749453 1.1097785 7.9970627 5.1416774 9.031966 -3.5939498 9.380813 3.957256 1.518131 2.402792 -15.731937 -7.6344366 2.6655207 -14.186238 -11.056053 -0.8721843 -8.745323 6.917841 -3.053068 1.9990605 14.80241 0.9727135 -1.5853654 -0.24681512 2.4187057 11.158543 -0.8507777 0.71097946 -2.5534587 6.656463 -6.547874 -4.312772 -1.6662693 8.215088 0.57302177 8.830579 -1.2266024 -7.228431 -1.9865216 8.199803 9.282513 12.726298 2.3337593 -4.5538945 6.1810765 2.6265697 -18.498148 -2.436209 -2.929208 -0.681322 -0.86750996 -3.922229 -0.24963455 2.06055 -4.995314 6.645097 2.2628367 10.538695 0.21352188 2.9539053 4.705735 17.0016 3.4235606 26.641682 1.6251044 7.211952 -8.85545 -1.3113331 0.047894776 0.59055245 -11.118664 -13.945851 1.6113746 12.600979 -5.789162 -3.5853276 -10.855993 2.9403102 0.53806967 15.235246 3.7653031 11.910409 -9.829832 7.217543 -10.440268 -4.8111815 14.709987 7.564704 1.7247473	Cangrelor tetrasodium is an organic sodium salt that is the tetrasodium salt of cangrelor. Used as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It contains a cangrelor(4-).
24796787	-0.75167733 1.0534608 -0.58776665 -3.5612512 1.3781304 -5.3199167 -0.75272006 2.970998 -2.0011852 1.9788758 3.6112053 -6.312464 -1.2421196 -0.07972377 1.1309707 -3.3568878 -2.0430338 -0.4506383 -5.983205 1.4502728 -6.4857907 -2.8695707 -1.1802304 -6.469169 -1.2421865 2.3667264 1.225401 4.8722553 -4.3773665 -2.687882 -0.15913591 -1.9638975 -1.5751299 5.4721317 3.7567 4.4048376 -2.8639324 6.1178274 -2.317154 2.4204955 -0.78841245 -3.9967217 0.23481725 0.35221612 -6.7494187 -0.67555547 1.2563101 0.5966305 -0.5937272 6.0648026 2.7845986 3.0224895 3.8687801 3.4204774 1.3960668 -1.1175323 0.12152341 0.81727326 -0.638933 -3.263358 0.5120427 -4.7710786 2.5750115 4.7222323 -0.6231441 0.60368776 1.6275895 1.2290152 0.8974689 -0.84895784 0.564302 -0.22423151 -3.2762809 1.6802202 -1.8613952 -1.8822209 -2.8178883 4.3184853 3.0791566 3.63215 -2.470667 -1.1567663 -1.6524577 4.580784 1.4931707 -1.727095 -0.5848604 1.6122298 7.383987 -2.3473413 0.1309751 1.4033456 0.15589124 0.61982954 0.3576114 0.80397654 2.4912302 -0.5691919 0.46442387 4.6757965 -0.39865327 2.4868374 -3.8435326 1.09461 -1.7097182 1.5558995 -2.0848706 0.59072673 1.609273 4.4280405 -6.9828386 1.1561987 -3.0602705 -1.5978445 0.6835239 -0.94046867 0.3874327 3.05218 0.8006239 8.067177 5.9508047 2.4676762 -3.8822353 -1.7120726 2.1769662 -5.822342 5.6671624 3.9304981 -0.31603432 3.2746859 6.86739 -3.5210602 -2.3845177 3.5715852 2.4063795 -2.441438 2.750971 0.1702472 7.11502 0.80711836 -4.694399 -0.79669887 0.11575829 2.4776897 6.5162106 -6.761471 -4.0894475 5.3925033 -4.0365005 -0.48221475 2.3787448 -2.8730772 -1.6079389 1.6458733 -2.1361506 -0.050531134 3.0267513 2.9996557 6.1847034 -0.88591343 -3.5852482 0.43539098 -4.2944307 -2.5622501 3.371553 -0.6385256 3.68309 3.52188 -3.7165425 0.77790886 1.8900852 4.6982164 0.37645143 0.7038616 -1.5804846 -0.9457677 6.952577 5.447649 -7.2115035 -7.5724807 1.0757966 2.6935263 -2.3009531 1.7562889 3.8233628 3.8781285 -0.22794405 1.2298806 2.967967 4.9533443 2.887061 6.676969 0.28500402 0.15983748 -0.3382498 -1.2527306 2.5976326 3.3949442 1.8069116 0.07335441 -3.2579627 -3.2775445 3.7869136 4.8665543 0.12935804 -1.8366255 0.9311946 0.92418313 1.3039038 2.3036172 -2.5593598 -0.8671596 0.17150103 -3.0886338 0.5919164 0.5471364 -2.5825856 -0.9384851 1.2062724 -1.75883 -2.7314973 1.3961456 -3.9298325 2.3536751 -6.9842362 -1.158634 -1.8211948 2.5773015 -2.215163 4.3413405 -0.55357385 3.0926716 -3.514318 -1.1344209 1.4837286 0.1560835 5.044404 0.5384772 -2.6421013 -0.28056356 -1.1678402 -0.26642928 1.271223 -0.77901816 1.0683134 2.3127086 3.0930746 -2.6679013 -2.982284 1.5326902 2.9601717 0.9209434 0.56543994 1.8356563 -1.9750061 -1.864667 2.8939316 -3.0987644 -2.2488365 -0.7545464 1.4101851 -2.7946274 0.23843382 0.4093011 2.2324722 -0.830143 1.3671168 -0.4971636 3.3397474 0.130339 -0.9962366 -3.285069 0.11565858 3.3514524 3.6033435 2.9491224 -0.27984363 -1.3945261 4.32378 -2.7220812 -4.7637587 -0.49143428 -1.6323929 1.474504 7.71429 -0.6697059 1.3947695 0.10958203 5.3667397 2.6049197 6.8679876 -0.627647 4.4778905 -1.989037 -0.67828786 -5.3203793 0.8502583 0.029187072 3.265814 2.5764654	(8-methylnonyl)sulfamic acid is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (8-methylnonyl) group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of an (8-methylnonyl)sulfamate.
4940	-0.17520642 6.553528 -3.8180017 -2.9290314 0.7102379 -6.1499457 -7.772173 2.3354714 -7.912786 4.4626727 7.169395 -8.101762 1.1016198 7.642294 4.822286 -1.4597086 2.4982731 1.949687 -8.510706 4.5383162 -4.358464 -1.8240602 -0.37733227 -6.740153 0.22839598 0.64708924 -1.6062376 8.256572 -1.4491768 -10.101581 -0.43488643 -2.7733724 -1.0829458 5.0236273 1.6968857 4.101634 1.1251458 5.112577 -2.985039 1.0405817 -3.2290397 1.1733189 5.027847 -4.1455183 -2.038373 -0.3638947 7.190876 -4.5858264 0.815838 0.5436997 6.4025254 -1.4653187 5.078825 0.80198884 -2.7106004 -1.2486849 -1.5142801 -5.454017 -4.1053424 -2.2740614 -2.256859 -1.6244344 0.15007663 6.323808 -2.1976943 1.4402117 -0.5347468 -1.6442955 -2.2954934 0.9209708 0.24806839 2.12609 -2.4660025 0.25563744 -2.7863448 -2.554814 -3.4521115 5.336883 7.637108 7.3393264 3.8195243 -1.4711387 1.1213326 3.728374 -0.2574403 -0.67647666 3.4431124 -0.31617758 8.96952 -2.0740392 -1.8421162 -3.7277415 -1.0146621 1.1209885 0.03606481 4.5431314 -2.0257733 0.49792036 -3.9968388 0.5223454 -2.481892 -5.563395 -2.9839644 -0.08220913 -0.17510837 1.9887309 -0.28003937 -4.109116 -1.1791264 5.144529 -3.3563716 -5.1145015 -8.963628 -4.9977713 5.239215 -1.707021 2.914051 5.500523 -2.4574265 7.1979523 3.4023438 -2.2879174 -3.2772608 1.892628 7.2605324 -9.781955 7.9300904 7.8498096 2.731086 3.826666 8.19095 -2.6407926 -10.843363 4.433676 4.5761037 3.0222957 -1.8482422 -3.2125247 2.3927963 2.5049236 -5.404985 2.016591 0.70696414 0.6463449 9.838147 -6.8751154 -1.2653917 3.5042691 -5.4246926 2.626946 7.2826786 -6.924371 -10.118964 2.168136 -1.5898472 -3.9412436 1.3865656 0.69540596 3.1546981 -6.7715235 -0.55312 -0.67256474 -8.059111 -4.116067 2.2124467 -2.838712 10.73365 6.817125 -2.8969252 -0.49719936 0.29603568 0.95080507 6.55733 3.2599905 3.495636 -4.8245163 5.7138085 3.153991 -8.717831 -0.7299273 7.8515553 0.76189536 -5.030473 -2.4962668 4.15156 -0.48002446 -8.1415415 7.6724477 -4.082028 0.8619126 9.601724 -0.5511417 0.078011915 -1.796998 -2.4836726 -3.4034925 3.1066384 0.5422819 -0.6870808 1.7534312 3.839038 -8.507495 0.35728472 -0.36265913 2.0875878 0.6881806 1.4876065 -3.3469937 3.9131024 1.8057787 -0.2098239 6.266227 4.6072526 2.364666 5.162681 2.521272 -2.169366 3.5592704 -2.4022179 -2.8812897 3.3624942 -7.6769557 -6.844857 -4.9266815 -9.28873 0.84592694 4.5110936 -3.2916508 0.8086269 -1.8066403 6.4508553 9.641026 1.4842933 -2.7943237 -0.24294844 1.3462932 -2.9976068 0.28143033 -1.2296494 -1.7561202 0.9356538 -4.527944 -3.287042 1.2101873 -3.3063464 -1.197233 4.451934 2.0074794 -6.0871983 3.1200585 5.1958623 8.247794 5.2564893 -0.6661153 -4.3570275 -1.4574782 3.7818043 -0.811929 -0.9878981 -7.912553 2.6484914 -2.2318852 -5.7156644 1.5324745 -4.7885222 0.80039024 -0.32356626 0.11235434 2.6655846 4.754726 -0.020784095 -4.6408186 0.5312985 9.260105 11.286107 -5.170343 1.1115813 5.079059 -1.6594027 -3.4385657 -9.05751 -4.484155 -4.3481174 7.019799 3.6499238 -0.75435865 5.268781 -1.0718496 3.8156035 0.89504313 3.1843538 2.719769 7.286008 -5.5326858 2.416587 -6.376903 1.3266687 4.105284 3.4714134 2.7786362	Propiomazine is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 2-(dimethylamino)propyl group at nitrogen atom and a propanoyl group at position 2. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist, a serotonergic antagonist, a muscarinic antagonist, a histamine antagonist and a sedative. It is a member of phenothiazines, an aromatic ketone and a tertiary amino compound. It derives from a hydride of a 10H-phenothiazine.
9543776	5.496363 11.740893 5.086141 -13.572353 -0.29963988 -9.704306 -8.952581 7.310451 -12.889293 9.913829 16.552181 -12.514848 5.941144 -3.3635526 -1.0464312 -7.2361584 4.0087185 12.65864 -19.476278 0.46484214 -5.4635086 -3.478274 2.1058989 -21.26671 -6.5731773 11.325931 1.7635543 19.362013 -10.755997 -11.183562 1.7554854 -10.698156 -5.3588376 9.360382 19.211353 12.009353 -6.148951 22.985775 -2.0443316 11.997208 -0.8169837 -17.246977 -2.816145 -5.960201 -18.063059 2.3410118 -3.3008554 6.8528643 -3.919086 11.50638 14.942072 9.048781 12.782419 10.434605 7.2953305 -13.393781 0.5436716 -0.816244 0.24538204 -7.1039877 -2.144906 -19.493458 0.0050469637 24.248474 8.841008 2.4272757 1.6708133 -2.38737 9.96568 -9.389984 2.6498828 -2.578798 -9.36823 8.45644 -4.2192883 3.3923311 -4.9315753 14.728222 5.9962335 4.1187015 -11.368711 -0.65608305 2.336968 16.391472 4.527692 -0.3407876 3.5225897 4.682679 23.354742 -14.847124 5.3955874 9.149185 13.585235 -3.4775622 -1.1320201 -2.5143912 2.6613498 0.49088728 8.905048 10.720207 9.5776825 6.020228 -10.310271 -2.2278407 -17.286396 10.050219 1.7851439 1.2930987 7.8025513 16.176521 -8.603674 6.721097 -18.694689 -6.042906 0.021277959 2.0635018 -9.595537 10.624083 12.468133 17.322508 24.331762 4.2221756 -3.2238069 -0.533016 12.2271805 -32.93847 15.910929 24.157608 -2.1570172 17.042313 21.029083 -13.820736 -8.23569 7.9708853 15.827328 -6.0716677 6.8970475 4.2535553 24.801603 4.762749 -11.254776 1.444506 2.3756988 8.4428625 19.751219 -30.40726 -8.478397 20.344982 -16.889954 0.8997979 2.431195 -0.95466316 -16.386023 5.0441203 -7.5312033 5.845561 7.421237 19.194525 29.820372 -4.6033883 -21.885487 7.0224357 -7.631611 -12.956225 15.890119 1.913327 9.530273 18.966393 -9.661866 14.240932 6.86442 15.650374 -2.6555307 4.64997 -3.7804713 1.061522 25.414759 8.640176 -20.267246 -18.701307 1.6809794 3.5639405 -9.076244 2.3532202 13.718951 7.366024 -5.045244 0.28709882 9.630976 15.162712 3.3583398 24.713074 -1.8636994 -2.0372066 2.1067097 5.2430706 7.7948275 11.838002 10.372185 4.9882507 -8.50471 0.70621604 6.3028817 4.4795957 5.4282637 -12.30401 1.5562763 -3.0945225 2.3113108 0.23234832 -9.384715 1.3844103 11.643353 -18.702589 2.8863103 -4.184216 -6.4898167 -8.204239 17.07777 -7.3431783 -7.181068 16.103806 -11.7422 10.074585 -34.325554 7.50091 -12.443511 0.026283477 -11.264845 11.93599 6.3530374 4.2510552 -7.04544 -11.215425 3.972007 1.7136028 22.708456 -2.4768643 -12.668814 -4.6057167 -3.537024 -3.9937656 5.734575 -4.9690228 3.5402832 7.7951956 0.92210937 -2.2161584 -7.8926125 20.010395 14.216525 -0.5720352 -2.857446 2.1976185 6.507971 -8.520081 15.504384 -11.864715 -14.077183 -8.622442 5.820272 -11.084243 -3.137176 -8.155499 9.662047 1.3175535 5.180444 -9.682441 15.51639 -6.577421 -10.046157 -6.301456 1.5168788 5.1089754 0.4637686 25.300278 -5.8864794 -4.9193645 15.131958 -8.54072 -11.837827 4.6660333 -7.019497 -1.5349638 16.20757 12.124735 3.5093122 -7.931052 13.258572 12.952979 13.621773 4.4515257 12.110019 -1.733932 9.075123 -9.66634 8.740823 0.194012 4.8381653 7.803155	1-oleoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 8Z,11Z,14Z-eicosatrienoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-icosa-8,11,14-trienoic acid.
5284291	6.843729 5.755555 -1.7882632 -3.8988836 -5.4674253 -9.042352 -4.7222147 1.0017521 1.2825427 11.007048 6.509153 -8.145547 -0.63320005 8.996435 1.9086753 0.9108443 10.376398 -3.4189055 -12.601726 5.8604593 -7.3957987 -10.154157 -9.348854 -4.6829586 -11.172587 3.0776265 4.059916 19.007114 -1.9171704 -7.8964806 0.55385864 2.4990888 -1.6332078 8.365568 14.375228 0.88273823 -2.424037 5.763604 -5.194289 1.4856081 -6.2582207 1.1257126 10.390489 -0.58117735 -4.301495 -1.7058711 2.776223 0.046512723 -2.0073783 7.796181 6.737027 -4.7966356 7.2186236 -0.7269696 4.826332 5.1053753 -0.479128 7.212237 -1.0228661 -2.2865932 7.329709 -9.037772 -1.9689239 13.773069 -6.1670847 -1.28574 3.6917517 4.312937 4.080176 -5.533375 -3.6193922 4.941485 -9.647027 0.774811 3.0782013 -6.177364 -6.163883 9.564635 4.3997464 3.677304 -5.6300864 -2.2727005 -1.9144919 9.70964 3.5293002 -9.10599 5.7424994 -4.6650887 13.395394 -4.791274 4.5776076 -1.2730566 -1.5519456 3.333781 -3.4228761 4.8038125 0.4761656 0.0920845 -4.010571 -3.594093 3.458581 -7.8428383 -10.888801 -0.3466606 5.981678 5.65763 -10.057393 -6.2388825 -5.766385 9.7768 -9.137875 2.7715318 4.153268 -1.3941176 7.101675 -8.285321 -1.1998539 2.8142524 7.862277 10.365742 5.104152 3.4238012 -3.449567 -2.0663834 6.354808 -13.631854 12.567936 6.733426 -7.665122 8.691107 5.149543 2.1468563 -12.9199505 4.6219583 10.414804 0.9389467 5.941204 4.2451696 12.900884 8.878468 -8.11882 1.8349874 1.1871427 6.1359797 3.5679688 -8.740632 -8.515641 7.6977005 -7.580262 1.2103711 -3.960317 -1.6134744 -9.254045 3.5274546 6.671098 -2.6595232 9.390195 7.0152206 10.529972 -4.1359644 -12.307638 2.2093577 -7.191095 -5.881734 -12.337518 -3.317941 12.132988 5.604434 -8.262876 -3.1260333 -0.99662983 6.6986814 2.1370583 3.055199 -4.2911944 -3.6169744 4.3667483 13.047327 -4.028885 0.13308653 -2.937892 5.8165426 -9.107505 0.8135593 6.208 0.9049903 -1.632585 -3.259081 3.8999808 4.078099 8.585156 9.996739 6.1207952 -7.8294315 2.936003 5.1970234 8.599569 1.4945885 4.1242743 5.4095287 3.7991195 2.9227967 7.2176414 8.484909 4.680922 4.0726624 4.286739 -1.5900363 3.3378744 6.663367 0.8234725 -1.7366024 -6.7207527 -7.6113997 2.5059285 3.4625473 1.8045183 -5.043704 1.1126351 -1.0432824 3.8617942 -4.232799 -5.4296904 2.8395696 -2.626467 -6.60453 -7.5930367 2.6049051 -0.9663414 8.335366 1.114165 -0.9175585 2.8302693 0.36477464 2.579988 3.6970541 5.9512534 -0.7125023 -3.1443446 -10.442822 -7.34858 -0.13162415 -3.440552 1.9386289 -4.7696633 0.22046903 -2.6139688 4.2828894 -4.326234 -4.9451985 5.517466 1.1601164 -3.4396255 4.629885 0.83380204 7.7820215 6.1080165 -6.1970644 -0.90589774 3.5545886 -6.8268905 -0.7252445 -5.218871 -0.27996728 -4.6761246 -1.8008337 4.13116 -2.0436878 7.2837515 -1.45468 -3.492348 -2.7035663 -3.0233781 5.8897057 9.396307 1.0564473 -1.7389315 -3.3265488 -1.2345505 -6.649754 -9.7617655 -1.52673 1.7922847 -0.7991304 1.4237461 -9.526151 -12.20049 -2.8538172 11.64245 5.3670483 4.4591923 -2.6216695 14.015192 -0.41368318 -4.91527 -14.03657 1.9461088 -2.0563133 3.9258668 5.7148514	3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic acid is a C27 bile acid that is 5beta-cholest-24-en-26-oic acid substituted by hydroxy groups at positions 3alpha and 7beta. It has a role as a metabolite. It is a cholestanoid, a 3alpha-hydroxy steroid, a dihydroxy monocarboxylic acid, a bile acid, a 7beta-hydroxy steroid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of a 5beta-cholestane.
53468692	-1.1724447 1.4174145 -1.6244273 -3.1020412 -3.1893163 -4.4782696 -1.2702284 2.5863557 -1.3504295 2.7309902 4.328529 -6.444247 1.4682138 5.8261685 2.6840978 -0.8302948 4.395047 -0.61383057 -8.13632 3.1988506 -5.021717 -3.7855284 0.6197961 -7.3257704 -2.2568536 -0.9641945 0.29923978 8.677614 -3.2504363 -3.8741236 0.26737785 -1.2710519 1.9380066 6.477483 3.221689 4.73652 1.5056084 2.6244144 -1.1898637 1.6836473 -1.3666135 0.9438021 -0.0939099 -5.4050965 -3.0033047 -1.8985076 5.3935366 -1.7276719 0.28034174 5.2452817 5.3903966 -0.07663195 3.2155173 2.8367116 1.3360448 1.04213 -1.6538178 -3.1511056 -1.8565416 -2.9976134 -0.38009435 -5.3137646 1.4949104 6.186247 -1.0523053 0.04745777 2.5459106 1.0914177 0.6412127 1.2536178 0.66456914 2.3897076 -4.6883082 2.0793538 -2.2525191 -1.6110699 -5.0496397 4.8015323 4.57103 4.5602026 -0.9214501 -0.9499725 0.21583363 2.5111632 1.3004596 -2.6669974 0.60153097 -0.39642122 8.120335 -2.0128467 -1.7015305 -2.6910548 1.6447432 1.3109643 1.4053241 2.7164974 1.9776741 0.7526638 -2.297129 1.7630539 0.9621591 -1.6382318 -3.015383 -0.7933296 0.06507646 1.3307987 -2.0665927 -0.5250399 0.72238207 4.138978 -3.4282403 -2.5541127 -5.505531 -2.5688262 1.1006731 -1.5685213 1.7226387 1.8798734 1.6925545 5.54071 2.5081663 0.9044621 -2.296071 -0.5652131 2.2416453 -6.2496643 5.341998 5.931061 -1.8787569 3.5711677 5.885931 -1.3306584 -7.4083147 1.5510713 4.07188 1.8215244 -1.5764854 0.78623956 6.7861195 3.2092133 -5.4252715 -0.8131517 -1.1159347 3.502575 7.7621217 -10.174063 -3.4515247 2.9524772 -5.8342776 1.9163376 3.0599563 -4.596799 -8.935684 4.8722167 -1.0668488 0.5246881 2.6508832 3.2073987 3.5222738 -3.783283 -2.7821014 0.3398872 -2.422795 -3.9316409 2.5317497 -2.15818 8.129287 5.692145 -4.4239154 -1.9815333 1.3784914 4.269873 2.2061105 0.6160208 0.84790623 -3.4522517 5.9685597 4.170149 -5.9451804 -2.5172076 5.4421687 -1.8153945 -4.2034473 0.019921884 3.4873683 0.72619486 -4.8547907 3.0956144 0.21695657 3.3247776 3.8263075 2.2377892 0.5793506 -2.0719602 -0.7581208 -0.18787001 2.6763554 -0.7443888 1.0178329 0.15147415 -1.0478188 -3.1245077 1.7332878 3.7780366 -1.5934309 -0.40453228 1.0843656 -2.2756767 3.9118557 1.9201362 -0.3847106 2.9858418 -0.4910012 -1.4761267 2.6019495 1.5485847 -3.1316173 3.3885229 3.4566739 -0.93158925 1.471585 -2.9241176 -5.1674757 0.014022622 -8.479602 -0.44754136 0.9434778 1.148905 -0.105870426 0.18179953 3.364239 7.7345777 -0.90904886 -3.5429306 0.11044648 0.118827045 0.4350536 0.52279806 -0.8749326 -2.2209537 -0.764898 -0.8556122 -0.44280177 -0.3459107 0.49937642 -0.2484581 2.2273798 -0.3301391 -4.2491 0.7325284 2.8720937 4.7798924 3.6108992 1.7384398 -3.3808627 -0.6528623 2.3762856 -3.3221462 -0.13354337 -1.9021487 -0.77900743 -1.6381147 -4.5309424 0.4764307 -2.2012541 0.35716265 1.5086106 -0.23480926 2.1708815 0.61889184 0.76609427 -3.2843163 0.57100594 5.8759346 6.9675794 -2.2056878 0.54511225 4.118943 1.1436114 -1.2509351 -7.9693117 -2.0131164 -5.1469126 3.5734568 5.0598354 -2.0234437 0.06943025 -0.6094813 4.312572 2.0679333 4.424162 1.4998763 6.510181 -4.250435 -0.29243356 -6.354736 1.039955 1.4907951 2.214938 3.627561	(+)-(7S)-7-O-methylsydonic acid is a sesquiterpenoid that is the 7-O-methyl derivative of (+)-(7S)-sydonic acid. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a monohydroxybenzoic acid, a sesquiterpenoid and an ether. It derives from a (+)-(7S)-sydonic acid.
86289625	9.530872 22.477394 7.2154226 -10.522641 6.022858 -24.964575 -6.9553046 16.359512 0.43988568 16.510536 22.113987 -15.978389 0.20000768 7.7495117 6.252176 -12.830266 6.6934447 2.843557 -35.012817 11.954708 -21.553576 -18.069464 -17.498804 -20.323502 -18.837753 11.015263 4.694653 21.761795 -10.323799 -17.631744 -0.91103756 -5.5304976 0.5634521 17.356104 24.595457 11.137619 2.8754687 23.786633 -0.6471009 8.1911335 -12.9494705 -5.7491646 -4.457182 -8.849795 -21.24711 2.4675353 7.7015295 0.74660426 -5.381909 9.473386 26.218842 1.4230658 17.241446 13.168066 19.821444 -8.876463 2.227506 -2.0808291 -9.052298 -13.670524 5.7677073 -16.400915 7.972082 18.633469 0.031887263 -0.538862 8.288662 1.1354833 7.5656223 -2.8127108 2.0344863 5.8852367 -20.554188 8.176568 -2.3871107 3.567671 -18.93463 10.751712 7.8403296 6.1539145 -10.18444 -10.307705 -0.41091448 12.087225 3.6407986 -2.0874083 12.28702 8.336978 20.841125 -12.672587 -2.5900376 1.9659936 10.642175 1.2046158 -8.801794 -0.0939472 14.713662 -0.7918095 7.2744713 6.478133 11.829367 9.525284 -12.872106 -1.2121114 -7.5427036 0.10456105 1.2473038 -1.8483154 10.535566 25.20748 -20.49326 -2.9932353 -17.137955 -4.6590614 14.811362 1.485869 -6.0431676 3.0932708 17.02461 17.089388 26.17277 -2.5991764 -23.622398 -0.013823729 16.090422 -32.46501 32.077316 22.158112 -3.3013947 25.38836 18.010582 -4.9267898 -18.726366 19.06782 27.614014 -0.17850013 10.747472 0.1065557 31.537846 16.29452 -2.603455 -5.9059744 5.5016675 18.582926 30.68218 -29.461123 -6.2824078 30.973076 -26.078499 1.9863173 14.356445 0.48323774 -26.982046 2.6607995 -7.316262 5.666617 17.789019 24.661133 29.287344 -11.614918 -18.40408 5.6221805 -21.460773 -13.60571 14.355606 -10.843287 26.685549 17.077343 -19.938768 2.3808353 7.717292 15.794583 10.102185 -5.377391 1.1539512 -6.310753 29.010777 11.083501 -3.2750757 -9.437855 1.9465541 1.3842925 -8.704559 -3.2386806 15.181697 1.7480288 -4.8775654 -3.3822117 5.9377794 3.9218068 14.564343 18.602976 1.6755781 -3.563618 -6.5858817 6.732545 4.8645277 -0.7463645 0.22805561 -0.092019066 -10.023769 -10.0849085 12.269513 17.405197 4.2812266 0.2421372 3.173518 -4.9758587 14.185454 11.692839 -0.2618112 3.9819283 4.1359863 -1.9082339 0.7859962 8.708057 -4.651055 3.9779694 16.328524 -2.37021 -4.31007 -3.487511 -12.066833 8.88636 -25.194567 -8.170795 -7.5930543 -1.4566818 -2.1772974 1.1843673 0.28026462 13.517252 -6.6146703 -9.651639 3.2174206 2.2752712 23.844244 -6.0941153 -5.0876346 -6.6059737 6.117484 -1.4757797 0.06365958 -8.555898 12.521416 1.7471133 3.0518525 -6.159298 -5.3962593 5.6087284 17.924898 7.8493886 5.2004514 0.88047945 -0.21300732 5.3706207 9.586463 -20.617468 -9.829729 -7.8058357 1.3216066 -10.52396 -4.8306503 -5.742927 8.694239 -3.4096744 7.888113 0.9853114 14.450267 -7.5734944 -3.4342616 4.603804 14.394998 0.668959 20.366724 11.780351 -1.284059 -12.660879 5.2742243 0.59537387 -0.980071 -4.4021564 -10.765248 0.9425832 17.572464 -4.1293464 0.24439043 -9.832698 11.332996 -0.37196985 19.406837 2.0774374 16.796202 -6.472426 6.712234 -17.326317 -1.0635164 9.669539 6.5505834 8.887152	(9Z,12Z)-pentadecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-pentadecadienoyl; major species at pH 7.3. It is a conjugate base of a (9Z,12Z)-pentadecadienoyl-CoA.
86289644	3.9024484 13.221001 4.292361 -6.974626 1.3525026 -16.371485 -1.9981856 5.8977613 1.5677011 6.4259567 7.2705708 -9.5386505 -3.116603 2.4581754 0.91149664 -4.114528 3.3626091 2.6726108 -22.325615 5.8405714 -9.10497 -11.408021 -4.5767655 -13.765525 -10.025802 8.301956 2.1996691 12.240831 -5.204801 -9.012989 0.84302545 -5.4348702 -1.1942859 10.679654 18.16531 6.172933 -4.3793397 17.207436 -1.6482048 6.385476 -8.464171 -6.4055996 -3.4582298 -4.6580777 -12.452237 2.2346814 -1.2859197 6.3925114 -2.7701266 14.452831 13.481504 3.2663958 11.56803 5.1635547 13.320971 -7.360133 -0.73830557 3.57856 -3.360424 -5.5593843 2.4829042 -15.179405 2.8456817 15.748616 2.2326796 0.9814377 3.1305044 -0.15619686 4.514912 -6.4926243 1.4171051 2.0914593 -10.953006 7.540157 -1.9436207 -0.5486089 -11.135096 12.244888 2.9217813 3.770228 -9.7145605 -6.234237 -1.3788301 7.838378 2.8413918 -1.3295864 9.599448 5.932349 16.71658 -8.341366 1.7908674 3.696058 6.1946816 -0.8306948 -1.565729 -1.3069679 8.599581 0.65137106 6.813055 4.474608 10.798008 4.8529506 -12.244217 -2.1533859 -4.3664384 4.54194 0.86272156 1.8924227 5.119133 10.717822 -9.370039 4.9902477 -7.7182026 -2.3691912 8.479891 -3.0043375 -5.6570797 6.263128 11.894414 11.7784 17.386126 3.2281847 -12.782278 -2.128489 7.14529 -24.515656 15.636702 17.09904 -6.30397 13.331293 11.398933 -3.9271955 -9.883967 10.4117155 19.450783 -1.0121156 7.555877 0.34499168 21.008968 7.6298156 -8.966209 0.5056207 1.1513299 5.9852195 22.168665 -18.995497 -6.995008 18.84131 -15.243335 2.2644813 8.605506 2.3714588 -14.494324 3.451852 -3.9566648 6.6495395 15.554176 16.139133 24.2699 -4.9712996 -19.199673 4.951297 -10.024058 -7.300906 10.842655 -1.7896327 19.996122 11.77366 -12.028808 6.951716 9.72934 15.743705 2.9024422 -0.23808278 -3.3607566 0.33364695 19.569904 10.383994 -10.039396 -10.869202 -4.309745 2.5929625 -10.352401 0.7698031 7.33063 1.884774 1.298761 -2.9654915 5.9469776 6.9691706 5.104864 17.508738 0.10604492 1.1427832 -0.14009413 5.15066 4.243991 7.165719 3.0791059 2.085881 -6.6486716 -1.5059528 6.7997003 9.575771 5.650262 -4.961562 -0.3994013 0.47415757 3.211654 6.747899 -2.4470062 -0.8888364 1.0583465 -9.132125 -2.989117 1.7320201 -6.432658 -1.2619123 14.30751 -6.7850156 -4.9603796 4.456984 -5.4023657 9.692995 -19.674704 -4.082601 -9.62208 1.4706997 -3.1612685 6.9149895 2.9955661 4.805415 -3.4744408 -4.2359915 0.54084957 0.019352958 18.380768 -1.888609 -10.295488 -4.0504446 -2.7744124 -2.9802005 2.3763783 -4.4985228 9.745794 4.462091 0.25239602 -4.340916 -3.2971833 7.2954845 8.0382805 0.7417432 -3.3778753 4.8683434 5.7419386 1.592291 6.301292 -15.1212845 -9.246972 -0.76312494 -0.27429098 -7.5116034 0.87775934 -4.970239 8.11496 -1.2867578 4.6300697 -4.2472157 11.575908 -5.2248282 -4.4096932 -1.3018588 1.9010109 0.39343694 9.950085 20.53164 -4.280535 -10.250082 10.927664 -0.44029498 -2.01327 -3.026082 -4.633313 -2.5981705 14.388971 -0.021960616 -0.18811883 -6.4595156 10.509402 6.9350934 9.463224 -0.6830552 15.390216 -2.7983007 6.0235415 -12.753337 2.0053208 -1.0712186 8.160042 7.087815	1-oleoyl-sn-glycero-3-phospho-D-myo-inositol(1-) is a lysophosphatidylinositol 18:1(1-) obtained by deprotonation of the phosphate OH group of 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol; major species at pH 7.3. It is a lysophosphatidylinositol 18:1(1-) and a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol.
52921902	1.4998922 12.994269 0.39721954 -12.596906 -2.23837 -14.481133 -5.376421 7.104879 -11.971029 6.920039 11.762031 -14.0899 4.333998 -1.2936816 -0.18141672 -7.9743376 2.6330636 3.4098954 -19.62226 8.481708 -10.022132 -10.14788 -4.325593 -17.567287 -7.335838 10.442298 8.438866 13.506604 -10.0649395 -14.159696 -1.905855 -8.638441 -1.2847043 13.679997 13.484285 12.9398575 -2.5409236 14.374128 -1.0085217 14.801377 -2.9522212 -7.8929515 -1.2079124 -0.2888059 -19.00132 3.092384 -0.7371299 4.3452377 -6.8887734 10.139321 12.969324 7.541176 7.356013 10.956221 7.601989 -4.8147984 3.8346817 2.6378624 0.7737319 -8.286592 -0.85981584 -15.348655 7.506048 16.699083 -3.3191028 4.3074155 6.479738 1.809109 2.7512 -5.223336 7.0317364 6.7256703 -11.260122 2.5372853 -6.0959663 2.4183543 -8.492102 5.7480016 3.056287 6.990028 -12.588432 -5.2340803 0.9825906 14.045972 6.4171777 -6.766432 -1.6776125 5.3796973 14.153661 -5.9861474 1.0106231 3.1414156 6.3279114 4.1059294 -0.6744123 2.940648 0.16958869 -2.0178826 -3.6634684 4.631811 8.096756 4.374088 -9.710147 -7.361576 -6.470118 1.5688424 -6.332538 4.2117276 1.514332 11.872047 -10.080794 -3.8486235 -16.626312 -3.8851814 -1.2694561 -1.5613586 -5.2168484 10.690173 7.086407 15.255097 12.827975 2.1009607 -5.081029 0.009241715 9.1159525 -19.128 16.957018 20.094397 -7.4494815 8.56929 17.82124 -3.1892989 -8.230166 6.788384 13.442616 -7.9955306 -1.0068434 0.6018071 25.064362 1.346982 -3.2114232 -0.6645164 5.929967 13.187434 17.706251 -23.611176 -6.055548 13.008189 -11.5577965 1.1953803 1.9155042 -3.7635803 -15.136671 6.105672 -2.2254047 1.3682829 7.9842324 14.131668 18.84797 -5.8569384 -18.906778 6.7047563 -3.7377768 -11.070573 8.559244 -6.2774343 14.951425 10.84942 -7.278862 6.307016 -3.2095048 12.381252 1.8992252 1.8220534 -2.7608554 -0.19266553 24.491528 11.990878 -14.940776 -17.851192 6.6586018 -1.6132435 -12.980308 4.8250194 13.527153 8.343826 -7.4393935 -2.5622153 9.227035 12.169185 10.602195 16.972296 2.1165597 -8.498944 -0.5869049 6.6565323 8.2907 7.2243595 7.6067514 -2.5624611 -6.4275823 -0.71474946 4.233701 4.626745 2.5504487 -6.8740015 4.2814093 -2.242454 8.767695 1.2322212 1.1461909 3.8664162 6.895385 -9.043527 7.25665 0.77415586 -9.382466 -6.39359 11.384991 -3.438531 -3.4669034 12.166288 -8.289579 9.122445 -24.411076 4.9516263 -10.291933 4.5243373 -11.758348 11.153946 3.4390957 4.3597918 -8.663994 -8.803907 6.4473443 -0.33996508 12.829744 -2.8302708 -9.659646 -6.256428 0.68745327 -1.6653708 1.3238591 -5.20345 5.3470273 -0.75811505 -3.262806 -4.465715 -10.321021 10.8256235 16.526606 4.777471 -2.155022 7.2649984 -0.167075 -5.939296 17.502005 -6.1078544 -6.9232464 -5.0351624 6.707266 -11.977036 -4.9175997 -4.627768 4.690551 4.2908807 12.8818 -0.70931304 14.695464 -8.09611 -5.989598 -0.7689581 3.6869514 6.760985 8.446324 11.190513 -3.653193 0.23094785 3.7134748 -6.000939 -12.011986 6.0179095 -0.4222987 3.733277 14.849868 5.5641146 -0.5120944 -0.77144974 12.721302 4.576001 17.06438 -0.91811264 11.206007 -6.45282 0.43237627 -10.287673 3.5422688 2.1194398 8.648202 4.808766	11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoic acid is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a (6S,7R,8E,10S,12Z,15Z)-19-carboxy-6,10-dihydroxynonadeca-8,12,15-trien-7-yl group. It has a role as a human xenobiotic metabolite. It is a glutathione conjugate and a fatty acid derivative. It is a conjugate acid of an 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoate(2-).
3033053	3.995667 4.179621 -2.511644 -1.0337019 -1.8834041 -3.2392855 -5.389995 0.7658686 -2.626864 4.011657 5.267917 -4.9536357 -0.38014692 6.4203544 2.052512 1.3716514 6.186943 0.31293172 -4.5379944 3.7087417 -3.5064585 -2.703209 -4.1431227 -2.2234328 -1.8813528 1.9384487 -0.8480896 8.57292 -1.1888049 -2.7893822 1.3129048 0.7087746 1.0446565 4.040144 4.813543 -0.8246981 -0.2916427 1.0892091 -1.1419523 -1.2954626 -4.9325414 1.9545511 7.704151 -2.5024338 0.13489205 -1.7901441 3.9631994 -2.6296353 -2.29981 2.9634428 3.7793782 -1.6682395 1.2994702 0.3841428 -1.0391058 4.661122 -1.6590159 1.7437451 -2.2963338 -0.5168467 1.8440583 -2.8725278 -2.495873 5.0475197 -0.65348095 -0.746387 -0.26243564 2.4274642 -0.5224906 -0.51803964 -0.60012513 2.6399689 -1.2066818 -1.3827916 1.9355223 -3.5065498 -1.8700147 8.869965 5.0294943 4.8220873 -1.3426385 -2.55931 -1.1467422 4.780579 2.3904843 -3.9679189 0.9496192 -4.4576125 9.874056 -4.220906 1.5078361 -4.4320064 -3.7080173 1.7648318 -0.8228572 4.317264 -2.6026187 -0.108189404 -5.1469975 -0.30868295 0.2327613 -7.3983994 -5.5525584 -0.022043034 5.2725887 2.174478 -3.822227 -4.7871256 -2.1898897 3.0860682 -3.503688 0.11921188 1.9188215 -0.07024878 7.111541 -4.6285453 1.3814124 -0.6825301 3.3647654 5.8430853 0.49487203 1.592689 -3.8520548 -1.1623089 6.7524467 -6.275954 5.721509 3.3940997 -1.1675569 3.47885 2.6543536 1.8342206 -8.175103 2.1349583 7.6452217 2.8841693 1.5832562 0.15482458 2.950047 4.999112 -1.892665 -0.6565653 1.1129931 3.6701891 2.7211373 -3.232613 -5.1555424 4.5775137 -2.5211933 2.549864 1.2904694 -1.6548332 -5.4394355 1.284372 -0.2888602 -0.36316797 3.4155152 0.81319803 1.6282827 -4.4513073 -2.1768227 -0.8148391 -5.2186465 -2.4674926 -2.9209516 -3.4699864 8.267714 2.99582 -1.4264779 -3.5530884 -2.5686605 0.6726012 3.2101765 -0.9967022 -0.10457176 -0.8930739 -1.5880972 2.616766 -3.5482671 2.392061 1.3958193 0.77651036 -6.208903 -0.7141729 4.124299 -0.5701165 -1.7307155 -0.25046024 -1.459149 2.274563 5.572243 1.7666017 3.450569 -2.3319893 -3.3013544 1.3507279 3.963576 -1.5006506 0.6144811 1.1313913 4.554916 -3.6553555 3.7572565 3.7241821 3.2133844 3.187408 0.7690654 -0.59881437 0.9918835 4.5464616 0.3924821 1.5972087 -1.313799 -0.94645536 4.265592 1.165224 0.3080455 -2.4287105 -1.1143802 0.3540563 5.042392 -6.565751 -3.1969852 -2.7046154 -2.4278452 -4.167179 -0.39672494 -2.7656863 -0.677606 1.1396072 -0.5404971 2.826271 3.7804642 -0.06333917 -0.49725837 3.1386259 -0.08540895 1.7801318 0.10935718 -4.4564886 -2.4377356 -4.686458 -5.1884437 2.090963 -4.3662095 -1.0887525 2.383553 2.2378826 -2.9211295 -1.2607832 2.4123027 3.5464542 2.4558764 1.4839221 -1.1122437 3.5481493 3.0485356 -4.779621 0.14613447 -3.4438746 -4.3502903 1.1191506 -4.4196177 1.6099008 -6.1771264 -3.2045455 0.5385331 -1.0792634 4.5403776 3.4840891 0.4480492 -1.050409 -1.6209114 6.8475857 6.7669897 -4.1433153 -0.8032132 0.4231867 -2.3930712 -3.7690942 -6.724745 -6.420001 -3.238311 2.514671 2.1773946 -6.21078 -2.7638426 -1.6257424 5.808187 2.131624 1.5331644 -0.7931985 6.396944 0.43929031 -0.6150655 -6.730434 1.7658371 -2.609326 -0.35170355 4.518225	Dezocine is (7S,8S)-7-Amino-8-methyl-5,6,7,8-tetrahydronaphthalen-2-ol in which the hydrogen at position 8 and one of the hydrogens at position 6 are substituted by each end of a tetramethylene bridge. A synthetic opioid analgesic, it has mixed opiod agonist and antagonist properties. Although it is used for pain management, it can produce opioid withdrawal syndrome in patients already dependent on other opioids, and its clinical application is limited by side effects such as dizziness. It has a role as an opioid analgesic. It is a member of phenols and a primary amino compound.
10927	0.43259713 1.1992803 -0.48534736 -1.1325352 0.54284763 -1.6046718 -1.6888869 1.0986977 -1.7719873 1.4980296 1.4727447 -2.7647605 0.31904736 -1.3684511 -1.0738083 -2.2636213 0.6157572 -0.77227366 -2.7777042 -0.010895193 -1.0975418 -1.1097364 -0.10079804 -1.5674444 -0.064877465 0.7052344 0.32413602 1.3383563 -1.1843766 -2.5980582 -0.2493172 -1.4078794 -0.20675033 2.405508 1.0828663 0.38063306 -1.3677413 1.638452 0.9778312 2.1787496 -1.1785069 -0.33960968 -0.09487046 -1.1357539 -3.023761 0.060765788 -0.6474064 0.9524329 -0.1608139 1.4880854 0.59290576 0.5202965 0.7101831 1.6744449 0.11759112 -0.1516943 0.976073 -1.3199252 -0.7790199 -1.3196608 0.28688103 -1.449126 1.0567408 1.4206682 -0.503755 0.81222725 1.0268164 0.21435289 0.22726093 0.5084804 0.6224162 0.6820031 -2.5417354 -0.39263546 -0.51777816 -0.5192452 -0.37989604 0.47313195 0.5163052 1.5218728 -0.77425194 -1.1101518 -1.6673322 2.2398958 1.1167282 -0.08287737 0.26362306 0.7374943 1.3112622 -0.41787118 -0.46909648 1.5350549 -0.30841082 0.69245005 -0.457314 0.33270878 0.54421914 -0.2844296 0.36902702 0.26321864 0.8767134 0.10595861 -1.165561 -0.09905032 -0.860302 0.38641518 0.82492495 -0.40170652 -0.29047358 1.5135514 -0.7400023 0.023325983 -1.7259711 -0.35597453 0.59393966 0.007558313 1.3114355 0.9808738 0.7874175 1.3401122 1.2874523 -0.11901574 -0.72799104 -0.119654015 0.07064814 -1.8263828 1.9600381 1.7772814 0.987255 1.1179887 2.773025 -0.5929489 -1.6814327 1.9530087 1.2954539 -0.17459252 0.060175285 0.96961915 3.4731524 1.1510723 -0.6680466 -0.79182875 -0.40132716 1.0993007 2.0991526 -2.3023493 -1.1356466 1.9742488 -1.9677885 0.646748 0.09472954 0.503853 -1.9305305 0.23947975 -0.2673791 -0.35705668 1.89203 1.8001487 2.8088453 -1.2062572 -2.9692054 -0.07011153 -0.7039617 -1.8148667 1.3434963 -1.2147974 2.26271 1.6721313 -1.9263257 0.6127572 -0.044057786 2.0991507 0.43634528 0.8428626 0.0023117857 -0.7022929 2.3658946 2.0044832 -1.5485806 -2.8276482 0.81348383 -0.109332666 -1.3128983 0.39727178 1.805837 0.42796123 -1.1882721 0.23379558 0.95659614 1.528109 1.9155076 2.4852197 0.112271756 -0.36040127 -1.1699862 0.2987632 1.385288 1.4701738 0.88385487 0.2785363 -1.376136 -0.9160892 0.13637078 1.4998014 -0.76714027 -0.56684256 0.6757518 0.9247132 0.51254255 1.398126 -0.5460068 0.39780396 0.6832313 -1.3416466 1.4439476 0.29768702 -1.3489633 -0.9989656 1.1541425 0.11073382 -0.1142897 0.8266881 -1.830833 1.3415265 -3.244409 0.8950256 -0.9364331 -0.6799661 -2.0908434 0.6883614 0.052706055 0.15706715 -1.9108186 -1.3587793 0.62819946 1.8627117 2.7461927 -0.789714 -0.07449381 -0.458089 0.37394848 1.0900525 0.21632135 0.34597722 -0.13710262 -1.2028408 1.1908002 0.51301754 -0.5270231 0.8084879 1.9334757 -0.3971858 -1.5146484 0.82396346 0.6426367 1.0343119 1.5972648 -0.80984646 -0.5167422 -1.9296956 0.9167807 -1.7284011 -0.63296527 -0.5536343 1.4838284 0.7452904 0.3896849 0.29439348 2.0108428 -0.52261215 -1.2620664 -0.3223547 1.5293101 0.8954865 0.113413736 0.6469816 -0.34744912 -0.044039175 0.5873607 -0.5573917 -1.0683537 -0.24609585 0.018335462 -0.6300632 1.4677708 0.03489218 0.5839794 -0.6061274 0.8460179 -0.59410655 2.72433 -0.0085372925 1.2518737 -0.48225987 0.351056 -2.3828554 0.953497 0.63745844 0.5339873 1.9709443	Butanamide is a monocarboxylic acid amide obtained by formal condensation of butanoic acid and ammonia. It is a primary fatty amide and a member of butanamides.
5367744	0.98902833 1.6010334 0.104996935 -1.8477014 -1.450228 -1.5201443 -1.8871958 -0.21517213 -2.703899 2.3063824 4.1788797 -1.7771498 1.8151845 0.50966734 0.7401006 -1.8323417 1.5105591 0.11228603 -3.4461815 0.79189086 -0.13964725 -1.4360207 0.27298766 -1.8319567 -1.8474205 0.17749998 1.3679574 3.4490273 -0.99726003 -2.5134418 -0.02453982 -1.4230775 -0.9748961 1.7031448 3.351175 1.9158428 0.38381663 1.6311283 0.9651859 1.4480975 0.76671875 -0.0018657744 -0.4561826 -1.2818567 -1.4251038 0.8011977 0.010896906 -0.04153334 -0.36713108 1.3710022 2.6086721 0.41506016 0.8065492 1.7200751 0.75258183 -0.27123326 -0.7140055 0.08090081 -0.30099374 -1.2098411 0.50165063 -1.1211135 0.45392314 2.7113678 -0.5238054 0.9369303 1.3297038 0.2581927 1.3905853 -1.453244 1.5541059 0.18486136 -2.3359141 -0.20065905 -0.41821885 -0.16631863 -2.127255 1.4045382 1.5894482 0.68376297 -1.1352437 -0.02189066 -0.24876301 2.7223737 1.2794881 -0.52194166 -1.138122 -1.2883115 2.3282819 -1.3919904 0.17659393 0.7770163 1.6255047 0.61168444 -0.7346216 0.30416214 0.7256423 0.15419799 -0.0005283356 -0.025551617 1.4103699 -0.8704244 -1.3034706 -0.06695914 -1.4882787 1.3699586 -0.46831876 -0.6137187 0.4505326 1.5101403 -1.0163031 -0.21926141 -3.487726 -2.0314083 0.28946015 0.10129136 -1.2953829 2.7925193 1.1165465 2.042996 2.0951223 -0.46367073 1.7251258 -0.27440006 2.003246 -3.9707482 3.0863447 2.9598827 -0.8826242 2.4782746 1.8251673 -1.2443662 -3.1067152 1.6946236 1.8598598 -0.43552274 0.9937034 0.24198335 4.039563 2.3673067 -0.27415723 -0.23823473 -0.42969942 1.3646474 1.9150513 -4.699159 -1.1679076 1.8949119 -1.4626616 -0.5567111 -1.3551159 -0.54250306 -3.1636877 1.1468601 0.50263107 -0.9619127 -0.10748215 1.9289974 3.254133 -1.7408924 -2.9282238 1.5228229 -0.18034942 -1.6171088 1.9760832 0.011428334 0.7892552 3.1769257 -2.2852576 0.3957073 0.38715577 3.5226088 0.1429104 1.9356709 -0.6638944 -0.045160413 3.0773544 2.211061 -0.96433055 -1.2197843 0.33723274 0.30975938 -2.122315 0.25343138 1.1113026 -0.09360068 -2.4672217 0.494038 -0.1002776 0.90711236 0.68358135 2.3559723 1.130434 -0.35049683 1.4396919 1.1109747 2.8151479 0.10894474 1.3287656 1.22152 0.055021923 0.27947488 0.1612785 1.1490569 -0.5648378 -1.0458819 0.82330436 -1.2610197 1.2874247 -0.33818117 -0.92354417 0.80885196 2.1938791 -1.7523791 1.5272218 0.026772067 0.16556334 -1.7944912 0.49092096 -0.084632665 -0.40483 2.793561 -2.262595 1.1659918 -2.7371402 1.9267156 -1.1847718 0.28691554 -1.2412845 1.0409114 1.0490084 0.87271327 -0.45727843 -1.9704497 0.84630203 0.37730572 0.8275681 -1.5705823 -2.1525447 -1.95976 -0.65391856 0.5760827 0.7618986 -0.63154376 -0.4493317 0.6472304 -0.16842787 0.5553606 -1.3938982 1.7779113 1.5268235 0.74587613 -0.4105213 0.4703886 0.73205554 -1.3954895 1.9431425 0.47132483 -1.2933457 -1.8563372 0.84178287 -1.3656118 -2.3073943 -1.053408 -0.4446652 1.4235908 1.6323419 0.10384786 1.8469683 -0.69196653 -0.7349331 -1.5919658 0.6256947 1.2955378 -1.252266 1.308555 -0.17292772 1.6456372 1.8729419 -0.29926682 -2.848176 2.7173698 -0.0060654813 0.99168813 0.92723376 1.233984 0.46950984 -0.5686672 1.4119878 1.9066542 1.5689592 0.5918012 0.85828096 -0.86298627 0.059060827 -1.3931468 0.17702295 0.38369215 0.23971358 0.9320584	3-hexen-2-one is an enone that is hex-3-ene in which the methylene hydrogen atoms at position 2 have been replaced by an oxo group. It has a role as a plant metabolite. It is an enone, a methyl ketone and a volatile organic compound.
22137	-4.2846646 4.1562176 -5.7257876 -0.98761725 0.9031477 -10.413 -9.564842 0.7792244 -5.0190835 5.2341843 9.222414 -10.063457 0.08427151 10.910892 8.635005 -1.1936086 4.6756916 -0.64712477 -15.618823 6.6913176 -5.69179 -1.6625787 3.04032 -5.596104 1.4764122 -3.227193 -2.1527221 8.195679 -5.136832 -5.302781 -3.6830719 -0.20969129 3.0673566 4.699832 -2.4265654 5.813691 0.2073904 3.6886532 1.350266 -0.9428238 -2.9342208 3.6227133 -0.6364471 -3.0242262 -1.3452848 -4.0925827 10.515437 -7.6424527 -2.1522136 5.896997 6.3209314 1.4416547 4.8607883 4.3806515 -1.59343 1.5310953 -9.04257 -3.4546483 -6.978547 -2.0279534 1.8915101 -0.9302497 -1.3686178 1.2180564 -3.2572951 1.40135 -0.17905304 2.3508162 -2.28387 4.6656218 2.7884352 -0.58199334 -2.186896 2.2182214 -2.676884 -4.1958447 -6.9235883 8.594418 10.316898 12.393827 3.1979809 -6.8902454 -1.9075077 2.8805413 -3.2798097 -1.6427966 -1.037164 -2.4532197 9.834999 -1.0259174 -0.8321714 -7.617635 -3.2808104 1.855296 3.1387475 2.9155095 3.7494874 -2.7814813 -6.5330963 1.3082775 -5.5840893 -3.5481493 -8.44135 -1.8594381 6.1961737 0.25043434 0.8159481 -7.1801834 3.3922496 0.21358296 -8.691234 -1.6637133 -5.19885 -3.317526 8.029607 -3.3916626 4.765169 1.2974573 -1.2091001 8.370015 3.8280604 -2.2113855 -6.3445106 -4.7288294 11.35437 -5.4771743 5.2971306 5.951784 -0.4673045 3.712907 5.3045692 -0.22587687 -7.009689 2.9623294 5.2713585 1.3423791 -2.231384 -9.78441 0.2658385 6.518816 -6.8861923 -1.8817587 -0.85035765 2.4296954 14.308454 -4.8717446 -4.0881305 1.7293017 -7.375884 0.9304626 12.699122 -8.385046 -11.132546 0.7436423 -2.1455767 2.499431 4.7401476 -0.533885 1.268462 -6.717054 -1.8961636 -0.7352258 -6.12821 -0.16163974 8.924517 -3.5535042 12.184467 4.264247 -4.232531 -6.767765 2.0014045 0.06648606 8.305908 -0.82346326 4.252361 -1.1524365 8.118985 2.0221407 -8.154458 -1.3952582 8.05088 2.1025012 -5.8742495 -3.3882933 5.0942383 1.270985 -8.405935 4.149936 -1.114661 0.4736608 9.655834 -1.3215336 2.2952578 -1.295306 -7.726291 -2.5941718 5.343773 -1.0006919 -1.7836893 -3.7788568 0.6577441 -14.4870405 4.50673 3.8801093 2.7652612 2.6143615 0.25325096 -1.5979612 9.560479 5.1739726 -5.0315337 10.45387 0.9618651 2.8750472 5.8025146 2.5413482 -2.2146733 4.6388316 -2.284664 -5.0690603 0.52101684 -11.731661 -5.4469604 -3.153107 -7.482077 -1.1934729 9.937813 -2.522253 3.298772 -4.0775876 4.040815 12.625656 1.7411231 -0.6854976 -4.004683 1.9546771 -3.9104679 -0.05608675 -0.43649444 -2.6670802 1.2422743 -8.07134 -3.0194485 1.1982619 -2.0697627 -1.9785191 7.270263 -2.7394612 -3.2778478 4.431405 -0.9038486 7.9933896 6.4648614 -1.1429185 -7.141715 0.22235624 2.3668914 -6.0685434 2.1227832 -6.0941424 0.4028356 -5.405943 -5.454887 4.75078 -7.97267 -2.3362246 -3.9580247 3.9892213 -0.59647524 7.6245065 2.699952 -4.0509596 0.8076697 13.79327 12.37913 -6.04221 5.0342236 6.7544684 4.208958 -1.8393588 -10.773229 -11.056827 -7.3991427 8.598797 9.709882 -6.7495337 10.391261 -1.139744 6.3603663 -0.062007442 3.0607188 -0.9102771 9.248329 -3.5696986 2.4607668 -3.5046039 0.76870465 2.1162803 4.365032 5.067391	4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid is a naphthalenesulfonic acid that is naphthalene-1-sulfonic acid carrying additional hydroxy and (2-methoxyphenyl)diazenyl substituents at positions 4 and 3 respectively. The sodium salt is the biological stain 'acid red 4'. It is a naphthalenesulfonic acid, a member of azobenzenes, a member of naphthols and an aromatic ether. It is a conjugate acid of a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate.
25245832	5.2382135 6.182324 2.2096467 -6.112061 -0.7315014 -4.9565144 -5.137372 3.982452 -6.922036 5.405119 8.543016 -5.4709487 4.2149396 0.29263505 -0.061754704 -5.2150493 2.4998224 5.5982094 -9.491162 1.148495 -3.1156523 -3.122608 -0.6320064 -9.64395 -3.9634328 4.6740866 2.8860147 9.825928 -4.695214 -6.3614173 -1.2040353 -4.6263947 -2.0085843 4.573543 9.838276 5.2866716 -1.351229 8.326355 -0.15170737 5.273704 0.24635448 -7.0565567 -0.24805778 -1.7454396 -7.2806196 3.0278645 -1.6942017 1.5285102 -2.0781362 1.7159802 7.082913 3.9241698 5.4235954 5.4838867 1.72381 -5.338095 -0.4342918 -1.313517 1.4571412 -3.2290454 0.22197758 -7.065246 -1.3986115 9.570275 4.188062 1.2541964 1.2696388 -1.6649024 5.328051 -6.3490667 4.150225 -1.0839717 -5.4659524 2.168487 -2.915394 1.2666765 -3.7208471 6.342741 2.2871654 2.1186416 -4.0378895 -0.83715564 0.7852634 7.5442758 1.3057623 -0.38634703 -0.7928442 1.5347513 8.968641 -5.0950866 2.6527734 4.6808667 5.99352 -1.2894051 -1.9460164 -0.1181013 0.6097161 -0.50636894 2.8244522 4.1080365 4.3388023 1.6832421 -4.755021 -1.9272013 -7.453021 5.6043644 0.41574094 -0.22405355 4.105548 6.4285593 -4.4579525 2.3798764 -9.410418 -3.0514731 -0.90577924 0.9411946 -4.3474574 4.1684694 5.5126696 7.929798 11.934605 -0.16649327 0.5547744 0.12097673 5.278877 -15.231446 6.999607 9.879362 -0.79496515 6.908415 8.865654 -6.8270855 -4.0255218 2.9954453 6.2751346 -2.951238 2.8121538 0.5363889 11.2891445 2.3389194 -3.4926717 1.4603095 2.0063126 4.5484157 8.431752 -13.569391 -3.7512429 7.905207 -5.986814 -0.7261151 -0.64559686 -0.8156248 -7.9602647 2.1486518 -1.0348783 0.5098902 1.7350749 8.253892 12.386275 -1.1499565 -9.902452 5.313842 -2.256859 -5.9646835 7.378642 -0.3708207 2.8564901 9.084486 -3.6225827 5.775664 2.20445 8.1019335 -1.6339486 2.6099524 -1.7474716 1.3443866 10.999777 2.5177863 -6.285401 -6.75333 2.6072001 1.6500823 -5.129092 -0.35281837 5.5715456 3.2196894 -4.4727902 0.20824176 2.5898747 6.253106 2.7446206 11.860205 0.021016352 -1.9401536 0.63553697 3.6326885 4.5376935 4.064219 4.993352 2.0718591 -2.680574 1.0154142 2.1966474 1.6648985 1.3429072 -5.215662 1.0781649 -2.8658948 2.3320026 -0.6900153 -3.92412 1.475826 5.383801 -7.6351376 3.4908528 -4.1473737 -2.3502579 -5.036775 6.616279 -2.1236253 -2.4230287 7.360174 -5.0653296 3.9355676 -14.191193 2.9316573 -4.6018834 -0.83277404 -4.1450324 4.512989 2.2439878 2.3156133 -1.1691188 -4.461664 2.3347588 -0.8118337 8.168214 -3.0446072 -4.523436 -4.1488504 -1.6947262 -1.9597807 1.4808339 -3.3112113 1.2564209 4.122913 0.077330165 0.055099502 -3.6982915 7.9334426 5.8159375 0.26082873 -0.70197195 1.3503942 2.2909815 -3.3172066 7.591115 -3.920135 -6.84854 -5.1487737 3.6259851 -5.381021 -1.6352746 -3.7029321 3.1700516 2.5362093 4.0791783 -3.9056113 6.6627755 -2.2260036 -4.9129715 -2.5363972 3.063609 3.2031453 -0.931661 9.846004 -0.82052267 0.16139945 4.878361 -4.2648063 -6.3929353 3.4012573 -4.504251 -1.0740947 6.868545 5.6560636 1.5734341 -3.1334672 5.701606 6.031626 6.8641286 3.7568977 3.6356463 -0.15193857 3.0289836 -2.44708 2.3854198 1.5599542 3.3447351 3.0575829	Colneleate is an oxo fatty acid anion and the conjugate base of colneleic acid, arising from deprotonation of the carboxylic acid group. It is an oxa fatty acid anion, a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a colneleic acid.
56663000	-7.580995 7.1879873 -0.36317426 -3.3561535 -3.569997 -15.738815 -13.448639 -5.979131 0.65671194 3.5328841 18.568144 -16.550283 -0.30758667 26.395584 11.91966 5.107165 7.938563 -1.1959436 -27.628645 16.827671 -5.5137854 -8.634653 -0.2633954 -11.306661 -7.846116 0.51147664 -3.6212225 22.331167 -0.9056326 -1.9703331 11.381407 -5.6531024 8.388004 11.472197 6.303865 5.944129 -1.9116809 6.0509586 -2.3156228 -6.6548066 -5.024952 8.43099 -5.601661 -12.406299 8.703077 -17.106867 13.204138 -11.650318 4.1165032 15.119496 12.074625 -8.286113 8.792465 5.7482753 4.0789022 4.726586 -6.9682584 0.26198965 -9.600305 -5.653526 -7.0973053 -7.7445374 -7.4170995 14.986219 2.300652 -12.313299 7.7514825 2.4745831 3.8440135 3.495323 0.9514297 1.7119249 -0.8450999 5.15915 -2.2293625 -5.437244 -18.500692 22.6077 14.305574 12.91488 -4.681813 -9.457671 -2.1689134 -1.3386189 3.727712 -6.7013097 -4.455949 -7.874813 26.429586 -5.5140615 -5.4782767 -10.574751 2.750882 0.361149 3.3327842 8.15425 5.351543 1.1474416 -1.3330367 -2.8618112 4.8264813 -16.129595 -15.356798 -7.893447 8.746425 7.3407364 -2.1119828 -14.34773 4.4527297 4.600583 -8.33302 -5.2823453 -7.821348 -1.4500873 18.258408 -6.822844 -1.7954409 1.017329 5.41414 5.6278524 10.717969 2.775977 -8.6106415 -2.6610448 16.622135 -21.774298 16.008907 12.044122 -14.763153 5.934087 3.1431713 2.6048038 -18.378647 5.789327 19.182768 8.994318 1.0199541 -2.4955266 10.229384 13.440689 -9.209934 -2.0939689 -4.8597436 6.2237277 17.317574 -17.445265 -2.9980955 4.2297826 -11.560223 5.4853277 10.757959 -2.1174572 -24.618015 6.5520954 -2.3885508 10.191041 15.972708 2.6431034 7.6957035 -13.9390745 -15.428121 -0.78621185 -4.9838243 -6.133354 15.074761 -6.8933387 21.156971 14.068173 -7.9555373 -5.794024 4.729089 6.142323 10.235632 -5.7452345 3.0022876 -3.4368064 10.699699 10.537684 -11.082486 0.5787937 1.993944 0.66265684 -15.495915 -5.924883 10.728112 -5.0519824 -4.916903 2.1290781 4.1564655 4.287052 2.7018049 -1.9226825 4.711305 -0.5167221 -6.14195 1.6637068 5.167263 -7.146514 1.9483076 -2.073896 7.7426987 -4.6094327 8.822872 9.920477 7.185595 -0.49636677 -5.6528788 -1.2216637 5.6874623 7.0054927 -4.2434983 3.4892914 -2.9335911 -5.1642804 3.337199 5.7399893 1.3303555 9.736216 1.8672787 -5.2009635 10.534261 -16.411188 -9.244441 3.993028 -11.928936 -7.1792893 9.705486 -1.6109393 -0.5576593 -5.0297337 7.848076 16.277582 0.5270133 -3.2956073 -0.65629816 1.4022173 -4.535296 3.9521217 -5.4947567 -3.9237082 -0.62581956 -8.480344 -3.5217547 -1.9721564 7.570135 -0.32408646 3.9983687 -2.1117227 -3.7282405 1.4154584 -1.1438295 9.481716 10.303899 2.0033112 -6.411119 -1.76193 2.0979023 -14.269136 0.3561874 -2.319564 -6.51535 -9.505749 -5.060446 6.5388618 -9.19731 -1.0571029 -4.642289 2.1107643 1.6568096 6.843586 5.559968 -9.459569 -0.26285225 11.522784 23.621449 -1.59449 10.39588 5.6302795 6.529905 0.80868936 -18.968157 -11.320457 -15.874241 14.782438 15.527127 -11.0652075 3.9704807 -2.61981 13.121241 -0.89869773 1.796483 -0.08553305 20.955164 -9.840043 5.302464 -12.095902 -3.5846417 -6.076034 4.4486504 12.251374	(-)-(7R,7'R,7''S,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5',5''-hexamethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a member of phenols, a primary alcohol, a secondary alcohol and a furofuran.
70788959	-0.9464717 4.6002035 -6.0816464 -3.4677646 -4.8896003 -5.559161 -5.2036104 3.1665387 3.3654327 2.5170164 7.819606 -10.988873 0.93708587 16.594202 6.830943 -2.6013587 9.431444 0.4594731 -15.729876 2.4307745 -0.6220719 -13.44627 -2.0424619 -0.63074964 -0.48470476 -0.6594739 -1.4229735 12.804494 -2.9710395 -8.083893 0.1733055 -3.4262846 3.481031 7.530561 3.8219671 5.925535 -0.89510053 3.3671916 -1.1591749 -2.4261458 -1.2027383 2.5847955 5.348829 -11.760641 0.34256178 -4.2763214 5.414665 -3.7098417 2.5107603 6.1543236 7.2453313 -3.8878706 4.771414 6.2679873 -0.7808231 5.303499 -7.4980407 -3.3361835 -1.4675218 -1.8018786 1.8452767 -3.5039122 -5.992731 4.1471257 -2.1963475 -2.4945686 5.2319884 8.795352 -3.1376133 4.082857 2.4529176 -2.1978328 -4.482732 -1.7519732 0.46631253 -5.927063 -5.7467685 12.370476 11.196328 10.640682 1.6144075 -3.9330893 1.8383287 4.392636 0.57342845 -1.731136 1.344229 -6.36492 12.28049 -6.3418975 -1.7907069 -2.9441528 0.16578007 -1.5894148 -0.7679647 6.0666847 4.59465 5.144305 -6.083946 -1.4296012 -0.5891953 -13.461187 -10.9067 -0.87821823 7.5010085 2.6367893 0.75674254 -6.9943476 1.3824248 0.39521655 -6.1920567 0.7597361 -3.2049367 -4.1399374 8.361714 -1.8120475 1.4455403 -5.29024 3.8064616 10.251297 3.8435793 -0.6249088 -5.4711127 -2.4616613 8.855892 -10.555049 9.16203 2.1051335 -3.3340392 6.054821 4.6261287 0.3345558 -9.3857355 -1.2661972 13.55898 7.0644393 1.1370853 0.2517847 6.243322 13.659622 -4.228555 -2.2378545 -6.508787 3.304194 8.356989 -7.4739723 -5.807702 1.6131097 -7.9058566 -3.284092 4.3689275 -4.0494285 -20.19059 3.4962666 -0.91406375 -1.2780039 7.148194 2.526143 -1.5415653 -8.252678 -0.6417956 4.6091523 -2.1158614 -4.8103466 4.386737 -1.1422784 11.349731 5.912915 -6.1774836 -7.9653215 -0.34007066 5.707472 5.571399 -2.9223638 -2.3084817 -3.3848517 3.004952 3.7255955 -0.8547833 5.995141 0.5093901 -0.50409985 -11.236964 -6.6018453 0.90196896 -3.1791458 -12.335906 8.763112 1.2636043 1.3094727 5.0390606 2.5393739 0.86673677 -0.9111152 -3.192975 -3.141322 7.364312 -4.649367 -0.78449005 -0.124640696 -0.59834003 -10.218593 1.5768533 7.132687 -1.4430373 1.9263587 2.4532018 -6.663317 6.9978724 2.573364 0.2858169 9.529003 1.3528794 -3.6543753 3.8776004 -0.7501149 -0.6577382 4.874694 -0.4526608 -1.0051031 3.1524465 -9.57502 -4.9959545 0.22374114 -5.9084926 -5.3226633 8.233057 -5.3221965 4.1328583 -5.4572554 6.57294 9.570995 6.938512 -6.659277 -0.7257288 -0.12399321 -0.9117792 -0.6867722 -0.29245767 -8.2312 -2.5132854 -5.094828 -9.688659 2.1713934 -1.2508162 -5.341528 4.492684 1.3686059 -3.632577 -3.8043706 2.9835958 7.0368357 0.0072048604 0.45325232 -2.4156797 1.8875215 4.914402 -2.5863082 2.0804915 -6.9572945 -1.2758062 -7.58491 -6.6167903 3.5374265 -7.778101 0.65267587 2.720798 1.78656 -0.56846476 2.0007484 4.9690146 -4.391165 -0.74002385 14.213362 6.112004 -3.4782393 4.7697783 10.273995 2.1408954 -4.2103715 -15.197642 -5.861281 -4.5096407 8.149784 6.686763 -6.7543607 -3.23609 3.060213 10.596268 3.3283775 0.7816917 2.0263925 11.000752 0.19996476 -0.17204084 -9.7163515 7.1777573 -0.9638015 1.3293638 8.196269	F-9775A is an organic heteropentacyclic compound and polyketide that is 11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione which is substituted by hydroxy groups at positions 4 and 7, and by methyl groups at the 2, 8a, 11 and 11b positions. A cathepsin K inhibitor, it was first isolated from Paecilomyces carneus and subsequently obtained from Aspergillus nidulans cocultivated with a soil-dwelling actinomycete. It has a role as an EC 3.4.22.38 (cathepsin K) inhibitor and a fungal metabolite. It is a polyketide, a member of phenols and an organic heteropentacyclic compound.
122391296	1.9885788 5.3172874 -2.566824 -1.026282 -2.8001652 -6.5644264 -8.32848 -1.1776729 -0.010314837 4.3688354 6.8294764 -6.4071255 -0.1435399 12.117058 5.0306797 1.6932992 7.46616 1.6596402 -6.5888066 5.638685 -3.484213 -2.1650035 -3.4907036 -3.14641 -1.4070455 0.009454712 -1.4168739 10.60621 -2.080378 -1.8909373 1.1449988 -1.68821 2.047417 4.4898577 2.2845058 0.6462037 0.2510184 2.9226584 -1.6690456 -2.9615808 -2.0311673 1.986325 4.7676835 -4.7417645 2.7581599 -4.7180934 4.5780096 -5.1809 -0.111660644 2.457313 5.350223 -3.9724073 3.0286515 1.4581524 -2.1477284 3.4782624 -3.0064402 -0.05119796 -3.163567 -1.7843565 1.9524764 -2.4192548 -5.3092656 4.903825 0.22577953 -4.3683906 0.08142542 2.3566308 -0.5948277 1.8055866 -0.120912716 0.45195314 -0.5064875 -0.01671128 2.1355267 -3.7987134 -2.8448257 9.343076 7.3196697 6.3753953 0.56818956 -3.9020188 -0.7950782 4.290539 2.076111 -5.1276593 0.08081406 -4.164722 10.788573 -5.1873226 0.7825671 -3.1144485 -1.655692 -0.68102074 -0.5768829 4.90519 -2.3936214 0.44689208 -4.9393787 -0.92969584 -1.4475819 -7.772379 -6.7777257 -1.0884781 4.7277446 2.6740763 -1.1461521 -7.401895 -1.3520834 4.1087546 -3.9085202 -1.6639875 0.017956376 0.21633475 9.089524 -3.0217502 0.13616912 -0.69428 3.399081 3.9729445 2.6383455 0.28673196 -3.8794765 0.29788294 8.117207 -7.680245 6.392668 4.743971 -2.9145167 4.836041 2.1926432 0.6971201 -8.466515 0.40709662 8.905236 4.5177994 1.9814811 1.3300495 2.1973987 6.169303 -3.7292361 -1.3212254 0.5561782 2.7033958 3.6874216 -3.1358619 -4.2499933 1.3786346 -2.1581056 1.991959 2.921602 -2.820408 -8.310101 0.9683906 -1.6063848 1.5416263 3.6889849 1.1150992 1.434592 -3.2597826 -3.5430574 -0.05475094 -5.1790104 -2.6692474 1.0222027 -3.9689105 7.876912 2.9644923 -4.2432103 -3.4879987 -1.2507942 1.8129954 4.023217 -1.6114346 2.1989193 -1.1501414 0.18140224 4.1849623 -4.0002894 4.4653287 2.333157 1.6756604 -6.7494516 -3.137255 4.8084846 -2.7583814 -5.0715227 4.1992717 -0.40139216 3.4789784 4.8688555 -0.4510672 2.8937175 -1.6608665 -3.5387576 1.6735868 5.2515163 -2.4738746 0.6138145 0.9675436 4.8555756 -4.604387 2.7449043 1.9432375 3.2620976 3.5201867 1.244587 -2.6913524 2.2919636 3.8275242 -0.82581127 3.562347 -0.2911561 -1.7611438 3.8014395 -0.22096431 -0.0026103333 0.30159706 -2.1348398 -0.9912403 6.4915934 -8.430829 -2.4557838 -2.692194 -3.3773332 -4.793176 3.462097 -2.6824124 1.2637705 -2.0140777 3.252299 5.448194 4.149835 -2.6694813 0.07200279 2.5383818 -1.1747197 1.3820832 -0.7919681 -4.508926 -1.1415346 -5.6451015 -5.567306 0.9787358 -3.6517904 -2.1323714 1.7940242 2.2048547 -2.416459 -1.3769432 2.8572109 5.041894 3.8441129 0.45649835 -2.179381 1.0157918 2.2978246 -3.5385919 1.3012228 -3.679418 -2.6164083 -2.1749845 -5.1903543 3.0031688 -7.6997995 -2.3637543 -1.3210886 -1.0921603 0.9476168 2.7020671 1.7869209 -2.4708529 -2.7856998 8.438108 7.614377 -4.2926025 1.6297356 2.9863403 -2.0921674 -3.9734757 -9.733885 -4.505731 -6.206812 4.4549828 4.080315 -4.9605126 -1.2509447 0.8300124 4.846212 0.57428676 -0.8801882 0.31251514 8.895077 -1.5013479 0.8065223 -4.3829727 2.4017556 -3.6734674 1.0617408 5.0005164	(4aR,10bS)-noroxomaritidine is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one carrying additional hydroxy and methoxy substituents at positions 8 and 9 respectively (the 4aR,10bS-diastereomer). It has a role as a plant metabolite. It is an aromatic ether, a bridged compound, a cyclic ketone, an enone, an isoquinoline alkaloid, a member of phenols, a tertiary amino compound and an organic heterotetracyclic compound. It is a conjugate base of a (4aR,10bS)-noroxomaritidine(1+). It is an enantiomer of a (4aS,10bR)-noroxomaritidine.
102515460	6.9143753 5.7277484 -1.6041286 -5.285104 -7.1990914 -7.6352468 -6.5936675 0.017732382 0.19923718 11.08773 5.6270833 -9.187391 -1.0769262 10.731207 1.560696 0.4136821 8.481982 -4.268069 -8.12271 6.323992 -11.213033 -10.927333 -11.3568735 -5.099078 -11.618163 3.4374452 2.7260966 19.676146 -1.7549002 -7.0952625 1.0300524 0.3910882 -3.743054 7.8907948 14.085721 0.52753544 -2.4115925 4.3271947 -7.3029704 4.161143 -5.886284 0.79302394 14.216419 0.47386578 -4.0408187 -4.4364567 4.1247106 -1.5192593 -2.4791126 6.3191953 9.183725 -4.99885 7.143527 0.72748244 4.3008595 5.5765505 3.0332768 6.931071 -0.3859251 -0.8437821 5.733359 -10.755333 -2.8383417 13.890295 -4.165402 -1.346931 4.3515596 3.7920825 4.7404895 -4.496596 -4.590619 6.726082 -9.364083 -2.900717 2.1611814 -7.3462334 -5.7048197 10.986722 4.326716 5.4324665 -5.2458115 -2.2607706 -1.4762832 7.8446846 4.921199 -8.176044 4.7942877 -3.2848563 14.4523735 -4.101391 2.286364 -0.99087596 -2.5730608 3.7063386 -3.4250417 5.964958 0.12451081 1.9324583 -5.3607 -2.1478536 2.4492807 -9.584428 -9.529271 0.15463567 4.2515097 4.075307 -10.485052 -7.7753587 -4.375251 8.507929 -8.855621 1.0099523 1.0988612 1.3848917 5.5251265 -6.3096447 -0.59133244 -0.6520543 7.648013 9.155201 5.5541677 2.4519758 -3.8754046 -2.2547464 6.3711023 -13.228384 11.676225 6.544028 -5.587597 5.737283 6.9107327 0.122110754 -12.712983 1.9733319 8.971879 2.6533482 4.4991965 4.021416 12.224014 6.5339017 -8.368326 0.9727159 -0.03899917 7.234126 3.435187 -10.403165 -5.236579 6.062244 -6.8196115 1.337847 -5.0886006 -2.9325423 -9.239401 4.6688724 7.894501 -4.0781417 6.258836 7.131862 8.288193 -4.2315583 -9.206609 3.4307075 -5.1074786 -7.0971665 -12.688379 -3.6995323 9.4070015 3.3207257 -5.667317 -2.044122 -1.7510331 5.5397277 0.5727054 2.841187 -2.983978 -5.31416 1.6952068 10.945254 -3.4640913 -1.5135022 0.15962438 6.8586364 -7.274295 -1.076925 7.1653275 -0.012200311 -4.6453886 0.30304065 3.9807162 6.2446394 8.565379 10.254322 5.2841024 -7.557407 0.5914038 1.3417227 8.60627 1.7879469 3.3706393 4.799032 1.7415433 0.21369928 8.395163 11.063985 2.4180508 4.3483453 5.8089204 -1.12615 3.4490755 7.0150657 0.7702204 -2.6772122 -8.276699 -7.159955 1.7543807 3.21486 -0.74230564 -4.866761 1.649436 0.8990617 5.3772035 -4.6258817 -5.53005 2.2374692 -3.3903408 -7.9708705 -5.0112658 3.1664321 -2.9381979 8.466799 -0.1363248 0.3441863 4.5100703 -3.8139076 6.396684 3.4243422 5.7886086 0.06780019 0.46208993 -9.437952 -6.517996 0.07016234 -3.0319433 0.94526523 -3.9810572 0.071554855 -2.2863638 5.8332715 -4.574537 -5.81864 5.4567657 2.3395987 -3.3741574 3.2073417 0.51846373 8.91176 7.1736197 -6.293391 1.277048 2.949048 -5.9227266 1.0529178 -5.3235154 -0.8424241 -4.7415867 -1.4386189 3.9010558 -1.7440534 7.2154646 -1.3734009 -3.0950196 -2.511514 -2.5710151 8.804555 8.876033 -2.378569 0.41722816 -0.33796537 -1.8818699 -7.7111287 -12.612291 -1.8672528 -0.60404557 0.5659516 2.0417078 -8.743322 -13.040466 -2.6201386 10.956261 4.3031693 7.649969 0.6080989 14.48036 -0.5420699 -5.266752 -16.108568 0.3440159 -3.0967085 3.09972 7.3935475	3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylate is a steroid acid anion resulting from the deprotonation of the carboxy group of 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylic acid.
86289122	0.45963147 6.540221 0.88607806 -0.10360797 0.00019118935 -11.035731 0.52833766 2.005729 4.677467 3.877692 4.7912292 -3.9883862 -3.7498157 4.360951 2.6406372 -2.5084238 3.3591583 -1.9866931 -13.57197 6.6520553 -4.9978886 -8.942272 -6.968544 -1.0780675 -5.635467 1.3762767 0.48400623 4.438174 -2.659758 -3.1992762 -1.1403512 -0.1378944 1.1353868 5.934407 7.186954 1.7278728 -1.577139 6.750891 -1.8443356 -2.0948372 -5.3148727 2.76123 1.4566317 -0.7259491 -4.9715023 0.76666844 2.1800425 0.564974 -2.350781 5.969825 3.8839781 -0.44180697 4.7830777 1.6422131 4.7185855 3.255108 -4.905075 4.1993666 -3.5551012 -3.386527 4.2698627 -3.9515836 2.1621075 7.126694 -3.8570101 0.11530653 1.2622652 1.6982226 2.112874 -1.516757 -0.16345805 1.7678776 -5.275125 2.7897234 1.9048805 -1.8050318 -6.1303277 7.440819 1.3999729 4.288119 -0.47505468 -3.3400393 -2.2180164 1.8672104 -1.3338591 -2.1760592 4.111689 2.0678995 6.5416765 -1.606339 0.7846885 -0.7360722 -1.1743573 0.84502983 -1.5842297 1.5889263 7.590705 -0.4658333 0.5149784 0.437181 2.7202125 1.4147072 -8.457675 0.30392796 3.0206678 0.46135026 -0.23673539 -0.8460406 1.6080425 4.0581765 -7.0382204 1.2833581 2.8137257 -1.6632417 7.963284 -2.5533364 -1.2396394 0.34161997 2.1297677 6.5664988 4.888485 1.7089195 -10.334673 -2.2213967 3.4332948 -7.3851824 7.559652 3.9538124 -2.9893653 6.1269774 1.7604603 2.1605902 -5.49024 7.275742 11.292731 0.23124462 7.0925674 -1.2476659 8.5092535 5.5191154 -2.9129193 0.43404752 0.5768275 1.0543568 10.10571 -5.234331 -5.7342706 8.595048 -5.2329235 0.82146037 5.9485793 0.49221796 -5.433194 -0.13508593 -0.7276931 4.412989 8.827936 5.223612 8.292762 -2.6433916 -5.4487934 0.30576578 -7.165886 -0.55804294 1.0605681 -2.5186067 13.811292 1.8856082 -6.979063 -1.3267678 5.415256 6.032019 5.016242 -2.0476427 -3.1812146 0.941961 9.069526 5.526936 -0.3035643 -0.031634875 -5.1211314 1.9283148 -6.278773 0.6837292 3.0456843 1.6423959 2.7334309 -1.628378 1.7996206 -1.1302679 4.682784 5.9122863 2.993384 1.0961018 1.2399495 2.527217 5.8016086 0.3173101 -1.876048 -0.1368801 -2.752898 -3.4726162 5.7635903 6.9218717 4.249824 1.7915808 0.3312263 1.6704513 3.0798352 7.172631 0.47359878 -0.6463507 -3.752042 -2.7673364 -0.3389843 1.881494 -0.95429546 2.0522916 4.0247707 -1.2896705 -3.6811936 -2.921189 -1.7569649 5.4336905 -2.0629077 -6.672014 -4.1151595 3.02687 1.8900943 1.750198 1.1568954 3.0081422 0.029122107 3.5789106 -2.5262074 -1.1514015 5.3118844 -0.15679663 -6.8826847 -3.9804842 -0.83861965 -0.5428149 -2.948447 -0.16543528 3.3948839 -0.36425358 -0.39606422 -3.1952934 -0.6899465 -2.3791544 1.7128975 1.6250052 -1.6040342 2.7428536 0.6746398 2.6908283 -0.8278085 -6.107146 -2.1203027 2.532589 -2.4457881 -2.688711 2.3357587 1.1423126 2.5939806 -4.2312427 3.4746912 -0.31430623 1.6393952 -1.5049393 1.2619127 0.21266285 0.16782473 -0.00839363 9.095316 7.3734026 -0.7999381 -4.9787292 2.3105505 1.0182208 -0.13518691 -4.0127873 -2.7931685 1.8582528 6.040632 -6.981395 -0.47213858 -1.7050579 7.010534 2.5764244 4.772243 -6.4643126 10.117733 -1.7190406 -0.4911061 -6.6863327 -1.678325 0.34320217 7.279726 4.1704392	6-deoxy-6-sulfo-D-fructofuranose 1-phosphate is a carbohydrate sulfonate that is D-fructofuranose-1-phosphate in which the hydroxy group at at position 6 is replaced by a sulfo group. It has a role as a metabolite. It is a carbohydrate sulfonate and a carbohydrate phosphate. It derives from a D-fructofuranose. It is a conjugate acid of a 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate(3-).
71768141	-13.218948 18.05759 -10.404709 -2.3096902 1.0078473 -34.05649 -10.49914 2.5283837 1.6998748 2.8917992 8.23699 -27.35415 -5.6645417 19.990545 8.997119 1.2352821 7.8108826 -0.5665368 -42.67165 16.002558 -20.16021 -26.34725 -7.8800435 -22.05052 -5.981884 12.406463 -0.12131441 23.998777 -4.952933 -13.903442 -1.2955351 -13.725757 18.889917 25.463724 14.7635355 12.442529 -6.7731166 5.8370647 -2.853612 0.47461426 -12.750936 3.3484447 -4.897666 -14.909248 -6.810058 -12.614777 16.732979 1.2838403 2.475314 28.373756 16.539959 -5.0335193 20.728168 12.516186 12.534164 5.416946 -15.906574 -2.0606554 -13.1926155 -6.7037215 -2.3535695 -3.9495337 -1.5494294 12.085346 -10.012594 -2.5417757 16.035795 20.181612 -6.347153 0.5867878 7.0842495 15.657998 -13.566655 -6.8507447 -1.6226486 -19.35159 -30.921734 30.184723 26.927269 24.308142 3.7417486 -20.904974 -1.9011008 10.076396 5.3861685 -5.937756 7.4386716 -2.9676588 31.9192 -10.528131 -6.5331993 -17.61711 -2.3659327 6.8787837 -6.908977 12.786198 8.179518 6.328652 -16.77671 -5.02496 8.843523 -20.788214 -34.998425 -6.2473783 30.352701 1.1276238 -2.2986658 -8.358776 5.0163593 15.849694 -16.395744 -12.737025 -12.156021 -6.7665343 32.45337 -16.37791 9.743799 -0.7614335 13.80841 25.36334 18.974787 -5.0019345 -28.625134 -8.825546 29.074896 -35.574394 37.29027 20.292904 -12.195454 17.416018 15.873342 -4.7379236 -32.000263 19.465935 44.458977 18.509567 6.4368906 -10.695246 25.999538 26.931707 -9.480166 -10.454864 0.66949385 19.46072 41.4967 -22.677324 -11.27145 19.310078 -30.140371 1.3916824 23.762812 -5.2548656 -52.008904 5.129765 -3.6439018 0.8100374 41.08417 5.4695992 10.522141 -28.333813 -18.925005 5.4080663 -22.942486 -13.223165 19.693129 -14.555203 50.666412 20.85056 -21.725504 -20.599613 -7.959522 15.961292 27.160263 -11.88938 2.969699 -13.588998 18.21221 20.312607 -11.987129 6.3653684 1.4737757 -1.9860307 -28.798876 -16.746796 15.904285 -14.235415 -13.007543 7.4334664 11.47738 1.9808357 26.453236 9.500306 6.2668543 3.3438735 -20.031076 3.5572956 16.907131 -3.8931167 -4.029519 -3.0600471 3.9565957 -30.518242 15.742418 25.564886 3.285973 1.3635854 -2.5896096 -8.702343 12.8432455 9.863593 2.9460964 15.698434 3.759602 -8.854889 14.890431 11.127229 -4.0417747 6.0729775 -3.1654677 -10.194862 16.54796 -33.56936 -18.749573 0.44376227 -27.452272 -17.064798 7.5078573 -14.795225 1.1888791 -6.523888 10.271875 25.370327 10.1816025 -3.4731684 -5.907134 -2.0233164 9.689399 0.42373934 -4.7345324 -6.552017 0.96900934 -18.665033 -15.901328 4.33075 5.269861 -11.721313 10.161484 -1.8644943 -9.249582 -0.6260179 21.251154 24.506742 -4.8464985 12.28403 -10.651951 9.519932 17.61045 -24.27894 -3.1354616 -13.636656 -6.0536146 -20.477047 -17.550781 6.9468484 -22.432789 -1.8195379 3.8764942 8.091439 13.46085 10.499897 8.056143 -12.363441 0.44483262 29.489979 35.075336 -6.7483673 13.176621 11.351398 0.9372244 -4.622392 -34.023598 -21.425179 -14.20512 20.469364 28.067167 -21.71629 -2.8540974 -0.5645353 32.283756 1.7973394 6.412394 -7.415941 33.167717 -12.603263 9.215486 -23.582235 12.423779 -6.131633 8.136167 14.849004	Devancoaminyl vancomycin zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of devancoaminyl vancomycin. It is a tautomer of a devancoaminyl vancomycin.
91861913	-3.818748 8.295058 4.251258 -0.38312504 0.8269479 -24.197828 2.9351044 -1.4212761 14.823242 5.0369105 -1.1497686 -5.972731 -11.764388 8.537252 6.0581183 -1.9715061 6.8014216 -10.673303 -29.425613 13.175447 -7.065012 -19.716356 -13.117378 -5.754179 -11.202583 3.2974367 2.7701807 7.148534 2.5049837 -8.09 2.823307 -1.8755416 3.802599 10.838784 20.864878 0.5191343 -5.8710766 11.99019 2.7736602 0.37755764 -13.537741 5.087774 -2.1642623 1.2371172 -3.8769574 -0.3928557 -0.902916 7.550081 -0.9224698 25.531689 8.642268 -3.52778 12.154089 0.7468984 19.229301 0.9486217 -4.8835673 12.087253 -4.0049386 -1.8437098 5.6546464 -8.76119 1.5536236 6.667878 -7.7323337 0.28069475 5.453435 5.558859 -1.2643238 -9.813688 1.3054224 5.4535522 -13.28231 5.519012 0.5354034 -7.7696595 -20.647429 13.44669 -1.0003262 3.2122502 -12.325405 -8.975159 -6.3733025 3.8177428 6.4236336 -3.0580096 10.8590145 2.3729968 9.26801 -4.3308764 -2.2573762 -0.5581818 -0.19596347 4.5265408 -2.2861135 -4.885938 10.906324 3.6725025 0.7934609 -4.888704 11.54929 -1.6235403 -16.390728 -0.5680158 12.026419 4.994896 -1.5288577 1.6016221 1.8437335 5.910957 -9.455179 7.1708145 4.515929 -2.526717 17.426453 -11.837759 -4.411987 6.658786 12.568892 9.040214 10.9405775 3.56181 -13.177684 -5.0038133 7.4381013 -23.538208 19.855003 9.695708 -15.767766 10.260291 -0.30744678 5.540804 -15.30664 19.461014 25.95741 5.1817417 6.243608 -4.092402 18.788906 16.803215 -9.036849 -0.13417195 3.9763157 4.7082148 25.960043 -8.441298 -9.7426605 19.184586 -15.501769 2.1752927 10.72764 4.6676226 -11.907451 5.3428416 -0.24331996 6.4421787 21.90445 11.021758 23.390556 -6.34764 -22.020025 2.0732772 -10.071971 -0.937804 6.8409877 -3.046219 33.4116 9.869024 -12.985493 -0.29422575 10.314418 14.171696 9.389049 -1.9706063 -3.6115987 1.052236 15.269134 15.149679 -3.8229804 -1.7290015 -13.05036 2.2667024 -12.540939 0.13262346 1.2655077 -4.824783 3.1805892 -9.543153 3.4948862 -1.5138752 8.560813 6.548534 3.5234237 7.573871 1.8829378 8.391508 2.1104813 1.5767589 2.7903216 2.3718386 0.59936416 -1.8580024 6.5273676 15.967037 5.8299546 -0.9783534 -2.7308547 0.6947665 -0.34124237 9.068897 3.000279 -3.0328903 -9.1216545 -4.4105525 -6.432953 10.468359 -2.381348 0.64024395 5.5403166 -7.454282 -2.3666122 -1.2559597 -0.9980849 11.288017 -4.779815 -11.639652 -11.798765 3.249363 5.592982 5.0233808 0.4644447 2.756311 3.1521177 2.1127942 -3.452066 1.4618927 12.878438 -0.8168171 -16.295738 -7.8068256 -4.562571 -2.0588 -1.9419706 -2.3985941 10.535961 2.9408007 2.2523603 -8.688727 -2.9089446 -3.5566864 4.3720975 4.3422465 -7.6957965 8.112826 7.9271474 10.876669 0.3644451 -17.376532 -7.802878 5.138757 -9.192092 -6.4274178 2.3036072 -1.1595935 2.1398845 -4.1595807 8.78491 5.9943085 11.68626 -1.9005766 0.9168431 0.22841713 1.6030805 1.0590863 17.588743 16.78828 -1.9762695 -7.8752193 8.76947 8.039696 0.033939242 -3.7578192 3.0816846 0.6652472 11.291371 -10.560386 -7.1911693 -5.507419 14.545602 4.5320983 5.4418426 -7.8975153 21.26639 -2.356722 4.520423 -18.028515 -2.9680681 -4.823183 9.405006 4.8299255	Alpha-L-Fucp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-Manp is an amino trisaccharide that is beta-D-GlcpNAc-(1->6)-alpha-D-Manp in which the acetamidoglucopyranosyl moiety has been glycosylated at position 3 by an alpha-L-fucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-alpha-D-Manp and an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.
5460939	0.31515557 2.8306518 -1.1628097 -2.4960635 -1.7123779 -2.4693696 -1.2040673 1.8590784 -1.3692181 1.5698377 3.1170502 -3.8785963 1.185012 1.0698097 0.2265207 -2.6396596 -1.7525388 -0.7157853 -4.7253385 2.5555704 -4.816439 -2.5607977 -3.4294896 -2.6510942 -2.1476796 2.16118 -0.7953362 0.9661892 -0.44948763 -3.9100065 -0.86585116 -1.2875457 1.7620791 1.5480076 2.0511904 0.06122558 0.48557565 1.4466698 2.255627 2.2978277 -2.0759578 -1.4506512 -0.2926721 -1.0803796 -2.8156571 -0.27083838 1.4910171 -1.3139695 -2.671518 1.0134373 3.5374222 -0.19032675 0.7648196 2.462429 2.565291 0.7319807 0.99678826 -2.1130192 -2.0388222 -0.7559473 -0.80612636 -1.0781761 1.2308046 1.8553364 -2.4989123 2.1482584 1.0892175 0.70293933 -0.42068082 0.9617429 0.15176451 2.666981 -3.2726696 -1.7270133 -2.740654 0.9743693 -1.5887998 0.6972436 0.27376416 3.2660525 -1.5401841 -1.8452171 0.8283727 1.6339917 0.8198077 -0.15683366 0.88371056 1.2999337 1.2088641 -0.7731895 -1.724143 -1.7587396 -0.4683241 -0.51535773 -1.2663622 1.1677321 1.2935212 -0.8602684 -2.6110764 0.17545879 1.7875023 -0.85571223 -1.699838 -1.800149 0.59515804 -1.6924961 2.0879965 -0.8278626 -0.65313447 1.6950737 -0.59236175 -1.0808549 -2.6014607 -0.31755564 1.4655436 0.2276097 2.6933084 -0.047706172 2.8581886 2.1875103 1.3279402 -1.9439472 -3.6977723 0.40425792 1.0445321 -2.1724331 3.516001 3.3145685 1.0410522 -0.32186198 4.713845 -0.94628286 -3.0698133 1.5651256 3.6794674 0.8389334 0.36847407 -1.391976 4.4592485 0.114162385 0.07079306 0.91032755 0.87000453 3.3835928 4.265781 -3.7884796 -1.1853422 2.3781905 -2.4456286 0.90728486 2.1748652 -0.5669433 -4.552433 -0.0063591376 -1.3047101 0.31375235 3.2168434 2.4714007 0.6940408 -2.0512886 -1.1875328 0.5768657 -1.5781605 -1.8851418 1.345483 -5.0357895 4.96673 1.5077784 -0.23924944 1.3164316 -1.3392854 -0.26632634 1.4717703 -0.38777328 1.2829553 -1.8899726 3.635124 0.4109186 -1.0650254 -3.1020055 3.6913369 -0.67823327 -1.7446834 -1.1783577 2.6820312 0.43935162 -3.405508 1.8932788 0.9265546 0.9924397 5.3287425 3.1186345 0.1422438 -2.5638468 -1.758795 0.4480265 -0.100842044 0.22197795 1.068177 -1.9130505 -1.1125393 -2.4659996 1.595425 1.5049093 0.06286458 -0.13612348 0.9656626 -1.084187 2.2193484 2.22935 0.19752136 2.686559 1.8766303 2.162757 3.0676904 2.24596 -2.6741946 2.343829 1.0485611 1.3268844 1.4153446 -3.664292 -2.0146184 0.59776723 -5.540925 0.0116776675 0.8014573 -2.5811071 -0.98789245 0.14440346 0.26275516 4.792382 -0.47686815 -2.883819 1.7079194 0.5002365 1.2902768 0.24312383 1.738474 0.44507176 2.0561225 -2.5806909 -2.052658 0.26877236 -0.12650822 -2.292167 0.8705941 -0.18316513 -2.1826634 -0.5923991 2.3124828 2.2054126 1.8033755 1.9239378 -1.6218855 1.6195376 2.6208947 -3.533136 0.59151554 -2.230048 -0.6027311 -1.8246818 -1.2038313 1.6691674 -0.37793428 0.34408447 0.7516798 0.6366092 2.2230628 -0.23324783 -2.3169694 1.6424417 2.6280935 3.0358415 4.569092 -3.1256318 2.3534627 1.2800133 -1.5213919 -2.1282399 -1.5230836 -2.1677747 -2.2699664 1.6462181 3.9926002 -2.1775095 0.20730105 0.40737188 1.103941 -1.7513541 4.31354 0.19037063 1.7662358 -2.5239773 0.4818455 -2.0138137 0.703634 1.7213063 0.98166317 0.8422551	D-histidinate(2-) is the D-enantiomer of histidinate(2-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-histidinate(1-). It is an enantiomer of a L-histidinate(2-).
70678959	-11.1566515 21.838816 12.384954 -3.1537561 1.9312022 -64.49922 8.365369 -1.5723641 38.773712 15.367744 -0.32239237 -15.3817005 -31.301498 18.975683 17.342743 -9.994373 17.829615 -30.243443 -77.00541 37.171097 -19.47871 -50.383236 -37.501976 -16.325665 -28.26047 6.549393 9.727282 21.007084 4.9579444 -20.648317 8.832403 -7.330271 9.359897 29.131212 54.721294 0.76983815 -17.58052 34.476833 8.316223 0.7772141 -34.66107 14.812016 -6.4668636 3.075322 -10.234195 -1.0363762 -3.6295538 24.306059 -3.5594335 69.70221 24.404037 -10.911772 34.264614 6.685672 51.595917 -0.13559091 -12.882027 33.646893 -12.922137 -7.995302 15.344257 -23.54039 4.4342213 17.985464 -21.69496 1.0168093 16.398884 12.92627 -1.358904 -23.98947 2.1782706 14.99254 -37.285522 13.899598 -1.4044136 -22.619183 -58.560524 35.908047 -1.3688784 8.641096 -34.05422 -23.528982 -18.969215 10.608267 20.113855 -9.159911 28.990585 8.773173 27.645565 -10.597496 -5.190865 0.865154 -1.3451586 13.957642 -7.7637496 -15.919873 28.593546 9.110583 0.7496261 -12.493545 33.213387 -3.4034717 -45.637012 -2.1886923 29.0342 13.138712 -6.307417 2.6355507 5.129175 18.945974 -25.518127 20.691832 10.980158 -5.729441 47.93332 -31.779863 -13.487642 18.888826 33.418613 27.302681 30.082365 12.107338 -36.290775 -12.048793 24.230669 -64.76109 55.863148 26.907267 -40.5573 27.319244 0.67679167 15.011124 -43.88435 57.8216 68.91464 14.420347 15.359769 -12.114663 53.89349 45.952316 -27.365314 -1.8369925 11.242148 16.001623 72.605515 -27.515598 -24.709059 54.988426 -42.375156 6.5442777 27.156446 14.465289 -32.042446 14.475937 1.0961514 17.052347 60.987778 33.913513 66.58689 -14.461735 -62.479618 2.5067225 -30.529654 -1.8139249 19.93199 -9.134296 90.98537 26.892544 -39.149456 -0.088025056 26.543076 37.588463 27.584194 -6.495221 -11.329975 -0.08093183 44.983883 44.37809 -11.371631 -9.030955 -34.862106 7.844876 -32.033806 1.7817726 3.1807034 -11.837179 7.7452946 -25.527998 12.768192 -2.1174772 22.150618 17.413218 9.044974 22.161146 3.1571202 23.043068 6.53457 3.0840893 7.7419252 8.716724 1.9932432 -6.088382 18.040562 45.894764 16.83082 -3.2738767 -6.4070854 2.7248034 -1.8879449 26.135921 6.0387325 -9.826395 -24.115997 -13.392211 -16.70165 28.487347 -7.7802095 -0.13973725 15.738155 -18.272188 -7.180782 -0.32580945 -3.7418516 31.700968 -14.599073 -30.55074 -31.8962 12.509221 13.573517 18.758621 -1.2541733 8.636137 7.491795 3.299221 -6.920508 5.778733 34.078835 -3.6874719 -47.062584 -20.8107 -8.833134 -2.0773911 -0.34908673 -10.453351 26.882967 7.779051 6.314053 -23.404839 -9.669828 -7.000284 12.156534 11.071173 -20.700586 18.868185 19.70333 26.57437 0.9863058 -47.86685 -20.008717 12.481635 -22.508177 -22.27178 7.720143 -5.9062233 6.9655385 -13.346267 22.34133 20.801117 35.47304 -8.82426 4.023821 0.6580107 5.6039133 4.3882227 50.114174 44.50371 -6.8788996 -22.245235 24.895237 22.477684 -0.8015465 -8.053188 9.0970955 2.6270785 32.803078 -30.130753 -18.983603 -11.919975 40.56709 10.6062565 19.349388 -20.968147 57.128563 -6.35954 14.525868 -51.297062 -9.544948 -12.144207 28.20108 12.788622	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino oligosaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the mannosyl residue furthest from the reducing end of an alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc linear heptasaccharide. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino oligosaccharide.
5366669	-1.4641865 -0.79824173 -3.5080817 2.670114 -2.9210773 2.4970708 -0.7878951 -4.4651084 -3.4848073 3.8469296 2.6196914 -0.234182 0.8256796 5.093688 -1.6179743 -1.6075895 4.624453 -2.2753358 -7.7546425 5.731833 -5.5170894 0.25821257 1.5753449 -0.6799885 -7.2885833 -0.42869255 -2.782169 1.9386626 2.7548127 -4.707923 -3.4711416 3.0751789 1.7048097 8.395729 2.1632662 -1.3169125 5.2657456 3.8387551 0.6343332 -1.1859508 -2.043177 0.26509237 -0.746426 -1.9638034 -6.241073 -1.8675588 3.7359679 -4.6242943 -0.88462853 -2.939721 4.8721447 1.230933 3.4103973 -0.53938955 2.2137847 5.36794 0.8338902 -3.507156 -2.35013 -3.9915721 5.0284233 -2.3214607 2.6247356 6.3307967 -0.616017 1.8216479 2.6783626 0.63141173 3.3892732 -1.5451941 -3.5703878 4.1574783 -5.5568295 0.22243623 -2.4222164 -1.3816072 -0.09169079 0.48736066 3.9479601 -1.7650998 3.5031168 -0.14559093 -1.4268836 4.2727 2.22237 -2.4958494 3.49073 0.36379838 6.857564 0.7999609 -6.1400433 -5.709297 1.2109973 -0.9970835 -2.59887 2.4411135 5.9242144 -1.8472393 2.0939953 3.0273495 5.473106 -0.9841698 3.7409496 -1.1257156 -3.6485722 4.4261928 3.3101087 2.407145 -0.35635114 9.087227 -5.0987916 3.9345117 -4.1996226 -3.3519347 -3.9556751 1.0451708 -4.199723 0.36051118 -0.69436103 0.3220229 3.6830773 -4.817497 -1.5286309 0.35589412 -0.9046366 -7.740963 7.0578423 6.0699224 2.0332518 7.2321925 4.057926 -7.023691 -6.7837954 3.9132686 2.576755 0.9132865 1.4884136 -1.7563231 1.8161596 -2.3977144 -1.2064447 6.423875 3.5795305 2.7887027 6.1698236 -7.5907044 -5.3116064 5.888408 -3.8232422 0.67804027 -2.700712 -6.143346 -0.06295887 5.801902 -3.9088688 -1.8238405 -0.14821826 6.1519694 2.2308805 -1.3142669 1.561639 -0.57365954 -2.5165684 2.464044 -2.250761 -2.623459 7.152448 3.232042 -2.423758 0.20270652 1.7274051 3.1285706 4.0219307 3.2962823 5.8041162 -5.869778 8.91695 0.7209102 -2.440523 -0.09885329 4.6808667 2.127504 1.6575524 -1.9517859 4.340108 2.6227295 -9.522788 4.430688 3.8570209 2.750861 10.49371 3.9321542 -0.6670917 -7.8494015 3.983245 -1.7996584 2.3035107 -0.26970583 0.7166442 3.921277 0.9082607 3.6319642 1.2676363 1.2434355 -1.0419903 -1.0088856 -2.4774072 -2.475771 2.9935584 2.2521503 -2.8063302 3.835373 3.471219 3.275311 7.3934655 4.6367006 -4.2182794 6.9035063 -3.93493 2.77324 3.460276 -4.920158 -1.0114765 -5.5857077 -7.110359 -1.4579313 0.41878623 -0.5479782 2.1795282 0.56624603 6.1992483 10.189754 -0.035811458 -3.5537848 2.6927655 5.760836 -3.3935215 3.4136257 -1.4196801 -1.7506791 4.654145 -0.36892444 -1.2804886 5.3634486 -3.8812056 -2.2486844 5.155855 0.22853565 -8.08281 -1.418104 -0.31043056 4.2278953 8.961934 2.6388001 -3.390869 3.4377675 1.5657344 -2.1540055 0.3577706 -4.2897015 -1.7893724 2.478463 -4.764689 -0.034156535 0.0414242 -3.7177248 1.2183737 -0.3766974 2.470513 -0.3611648 -1.6754037 -0.30648193 6.690612 1.5135016 6.8936033 -5.905392 -0.11146492 3.9848762 -1.9094098 -3.8617277 -3.9668612 1.0256246 -7.4909096 3.5844364 3.0993624 1.6148298 -1.3923235 -3.3836606 -3.6674004 3.2612333 6.3979774 0.36547494 4.635624 -3.930758 2.7260928 -6.1631265 -2.0592334 9.754078 3.393521 -0.52703285	N,O-bis(trimethylsilyl)trifluoroacetamide is a silyl ether that is the N,O-bis(trimethylsilyl) derivative of trifluoroacetamide. N,O-bis(trimethylsilyl)trifluoroacetamide is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It is a silyl ether, an organofluorine compound and a N-silyl compound. It derives from a trifluoroacetic acid.
9548623	-2.1751454 -0.12025607 1.9996418 0.9962138 -1.6793524 -12.232322 1.0616742 0.6581543 5.0406995 7.608768 1.5881996 -5.1263 -3.4241712 6.048882 5.5722523 -3.1476715 5.5702786 -5.0640035 -16.787018 6.991222 -6.507092 -7.770376 -4.8158464 -7.3744326 -5.542656 -0.061724782 2.0438066 7.8730316 -5.842659 -4.4863796 -3.0087986 -0.8181505 1.4887283 8.941047 8.633535 2.9860003 -3.3474934 6.8562756 -0.11658855 1.8090112 -4.536989 0.5542555 0.83093756 4.413381 -4.596274 -0.4600167 4.972364 0.5306993 -2.7861729 12.511847 5.210346 0.12960169 9.33132 2.3550262 7.8159003 3.9596367 -4.870098 4.139372 -1.6142702 -3.2364686 4.712689 -8.196804 1.0776417 4.899107 -4.9514856 -0.8227213 2.3682141 2.3709755 -0.66911733 -2.3036652 1.9743752 2.5670133 -6.126405 2.8809996 -0.8694222 -4.2366977 -11.53903 6.8189125 1.9039512 3.2780123 -3.0411556 -3.340197 -1.9137403 4.252318 1.6184659 -1.5905395 3.4922187 3.8833554 5.692389 -0.71423036 -0.7445833 -0.41586095 -1.049659 3.9789715 0.19383347 -1.048611 7.6458335 1.2074578 0.38591608 0.82679534 1.1712246 3.1318936 -6.786116 1.358214 4.8277493 1.1700413 -2.416549 2.3821769 3.6895254 5.047145 -9.449699 1.9897857 -1.4332404 -4.743451 4.573085 -2.7197285 -1.0984466 2.4862425 4.256416 7.948789 6.3586473 1.0960462 -6.007733 -5.435676 3.3597617 -10.071336 10.424745 4.4002447 -4.872298 8.418525 2.3623133 -0.27498692 -5.1309595 8.83304 8.101781 0.042099327 4.0159297 -1.0880971 8.76606 6.443573 -9.740427 -0.02529192 2.8903909 3.1509233 17.268576 -4.6567726 -6.181156 9.138042 -7.542365 1.8689036 5.4538527 -3.3170753 -5.022471 2.4376683 0.5267446 4.246557 6.1221194 4.859919 11.694711 -1.6556541 -9.712376 2.236431 -6.982199 0.07674757 1.5598441 -1.4933517 16.234955 6.2941217 -6.1322083 -1.2989266 6.7029624 8.921289 4.6580973 -0.02435895 -1.2106173 0.5090374 11.555521 11.376659 -2.8158555 -2.0835872 -1.6117245 2.7429938 -4.7888627 -0.18635078 1.1592 -0.59232885 0.25139105 -3.3720045 2.911988 0.7337659 6.408637 5.215163 3.100827 3.2448564 0.079182506 5.3390455 2.020107 0.13807863 1.5214264 0.096839905 -2.502937 -6.1357555 6.3485813 7.962038 1.2564015 0.27104822 -1.7360388 -1.3699083 3.0462894 4.654998 0.4581621 0.47053882 -4.063489 -0.48337907 -1.0073899 6.486041 -2.9689867 0.84560245 2.844911 -3.8451207 -2.3609583 -2.3446224 -1.1358222 5.103439 -6.593322 -7.173663 -3.7816236 3.4654539 3.658268 2.3848531 3.2807007 4.879734 1.5838351 2.78328 -2.2546217 0.2237966 6.911626 -0.85440004 -8.413343 -5.0073056 0.22961697 -2.7516465 1.0103983 -2.7227314 3.2881975 3.4182181 4.2687483 -6.6401396 -3.38788 -0.15350707 2.0404832 6.67288 -0.58142173 3.3584797 0.029536664 3.3687434 0.6463411 -9.928352 -3.4947941 2.0251043 -1.7228098 -2.877074 -0.47171515 -2.4544902 -0.5209756 -4.1256695 4.9452314 4.6121283 6.682644 3.099439 -0.18868975 -2.7170084 1.1921107 8.048121 11.227912 3.5509353 -0.56536365 -2.4318419 3.739853 -1.029654 -5.7474422 -2.8446822 -5.3291097 0.64982927 10.19823 -7.465891 -0.1889326 -2.7897258 11.02543 6.0953016 9.223435 -3.3837268 12.418561 -2.5971947 0.83641374 -9.0120535 -0.76705414 2.8734176 8.779485 2.0827525	Glucoconringiin(1-) is an hydroxy-alkylglucosinolate that is isobutylglucosinolate which has been hydroxylated at the 2-position of the isobutyl chain. It derives from an isobutylglucosinolate. It is a conjugate base of a glucoconringiin.
14926651	-0.31209865 1.0567029 0.79627085 -1.5167079 -0.74282545 -2.270026 -0.31029224 0.050422728 -0.21533477 1.4098935 2.17525 -2.1076727 -0.27131885 0.24233297 -0.20697571 -0.4059573 1.2362299 -0.15517609 -3.1105833 1.7899194 -0.9046401 -2.3924801 -1.1082156 -2.1320677 -1.4316632 0.37625802 0.5793768 3.3163757 -1.291249 -1.6128775 -0.27990383 -1.1380905 0.068713844 1.794706 1.2057061 2.3715582 -0.916869 2.9667463 -0.8172411 1.5695533 -1.0676786 0.655269 0.16425416 -1.3045927 -0.76486063 -0.21329272 0.44152963 -0.24975476 -0.05495803 1.8972117 1.3014549 -0.18219206 1.0482894 0.9160666 0.90026295 0.22146687 0.20552097 0.03620717 -0.9198393 -1.2218834 -0.48630452 -1.6845247 0.44069454 2.194149 -0.43037957 -0.21245301 0.5098697 -0.044544943 0.9136433 0.6681985 0.13451001 1.2884871 -0.9893441 0.865579 -0.28081244 -0.34507415 -1.8507106 2.1013122 0.076845765 1.2810655 -1.297217 -1.702131 -0.65405357 0.46622512 0.98106915 -1.050577 0.4105961 0.9217795 3.5101836 -0.7789851 -0.93739074 0.74334085 1.1968961 1.1000009 0.012782231 1.1967338 0.9606584 -0.009493753 0.5253588 0.041285798 1.1997287 -0.5423384 -1.8249216 -1.8409213 -1.4567113 0.18659294 -0.62464195 -1.5965364 0.15820542 2.4916396 -0.6460811 -0.9339673 -2.0441816 -0.3168465 1.4912258 -0.60049886 -0.14735107 1.1259896 -0.02492187 1.1474595 1.3865758 0.51122195 -1.8503063 -0.044230506 0.49420244 -2.9455712 2.6246767 1.4780086 -0.37493068 2.048955 1.7799958 0.09677065 -2.4388645 2.928862 2.6212394 1.087518 0.9166922 1.2033198 4.415473 1.8257271 -1.6360425 0.5201757 -1.383053 0.50510484 2.529441 -4.4000397 -1.546026 2.4946642 -1.1279067 1.2339103 0.6340132 0.83607686 -1.6165922 -0.035133123 -0.07906335 1.3942851 2.567252 2.070502 3.3835099 -0.974119 -3.528316 0.25429726 -1.56381 -1.7255759 0.66094506 -1.141249 3.587826 1.5649252 -2.721011 1.3527404 1.7111598 2.0122154 1.6547028 0.00058511645 -0.6004695 -0.7404237 3.2476888 2.6919684 -1.4621739 -1.6450455 0.23587297 0.23411718 -1.8168544 0.29113132 1.533314 0.17288163 -0.5702453 1.1598269 -0.2630861 0.86265624 1.1185031 1.6057695 0.92671514 -0.6375038 -0.22560942 0.11015095 1.6327896 0.63557464 0.031044722 -0.016109526 -1.8645868 0.10595997 1.0011877 1.7238028 0.8393896 -0.10540245 -0.0630236 1.5179403 0.37339914 2.1224475 -0.2630056 -0.47513232 0.30900908 -1.6890782 0.6181114 -0.2580382 -1.4814394 -0.11013201 1.7354767 0.019180577 0.06725222 1.8593966 -1.3939779 1.4525354 -2.402159 0.3638215 0.024239987 1.236065 -1.1718763 -0.057072625 0.9865428 0.83160514 -1.5348346 -1.4557583 0.064187445 0.2313813 1.099416 -0.49743357 -2.197164 -0.7718176 0.15461323 0.84695095 -0.25169605 0.26148778 0.8200348 -0.82523096 -0.13882977 0.58116484 -0.34538138 0.4276716 1.2754465 0.21160708 -0.041490197 -0.8400195 -0.2116611 -0.92595583 0.22391321 -1.1771475 -0.15451068 -0.32774305 -0.39783645 -2.3650086 0.039085392 -0.07939252 1.3334808 -0.14072937 0.2666055 -0.35238957 0.2686867 -1.8736538 -0.38302577 0.035549104 0.8166314 0.41529083 2.9311001 1.7415917 -1.0372548 -1.6484256 0.24305153 0.5601428 -1.6225332 0.40322548 -1.5242317 0.060961246 1.6250844 -0.54639566 0.96018237 -0.02459465 1.6790999 0.14834931 2.0014133 -0.25702754 2.927359 -1.0090297 0.6065766 -2.3783884 -0.09475275 0.5003785 1.619422 2.7875066	1-hydroxy-3-methoxyacetone is an O-alkylglycerone that consists of glycerone bearing a single O-methyl substituent. It derives from a dihydroxyacetone and an acetone.
138756151	-0.10341613 3.249672 -0.7735453 -2.2119675 -0.5314294 -4.0964007 -2.1475217 3.1207538 -1.6812825 3.797925 2.4420168 -3.9143898 1.5768356 1.0883713 0.77234864 -2.8913713 0.09035845 0.48516184 -4.3851047 3.375574 -2.8121977 -1.3860792 -3.8062842 -3.8782775 -1.9871854 0.17179666 -0.04269007 2.099487 -1.335848 -3.3781953 -0.33599958 0.14660056 1.379479 3.9205256 1.572522 1.5017698 1.3700598 2.799457 1.2865415 1.7135854 -1.2958112 2.316165 -0.76905555 0.5214691 -3.3172138 -0.33261305 2.6621397 -1.1324039 -2.9979062 0.2496107 3.9365444 -0.4574908 1.2429193 3.4811883 1.3280663 0.027487097 -0.7486562 -1.8761218 -1.7266079 -0.73297304 0.4439876 -1.084376 1.5750389 1.9956211 -4.0587964 1.5046287 -0.85562855 -0.14909284 -0.70595634 2.042127 0.5316454 2.5688899 -5.1995516 -1.33131 -2.0912957 -0.014767818 -3.9069986 -0.5484216 1.8371912 2.5982394 0.24891537 -2.509771 0.28219068 1.6927307 -0.34803995 -0.02818388 0.23210832 1.1006559 0.5355673 0.040345646 -3.080318 -1.2917482 -1.139357 2.5574758 -1.2785486 0.16948447 1.356527 -2.0452168 -1.8480241 -0.7696703 0.3427832 -0.59031874 -2.1121953 -1.41111 0.74633 -1.2408807 0.77364117 -0.58827996 -0.50239205 3.140083 0.516251 -1.0288029 -4.0757823 -1.6982417 1.9474558 -1.3545727 3.250768 2.0427263 0.9749856 2.8325465 1.9124284 -2.5189974 -2.9726293 -0.31222358 2.448732 -2.333511 6.5631013 2.0283816 1.3670075 2.053982 3.1202345 0.37072483 -5.2536244 2.3377876 4.79187 0.16918251 -0.051359907 -2.04439 4.7128186 2.8105683 -1.4636862 -0.1516335 1.0121704 3.0815227 3.6108882 -3.4952593 -2.315119 2.6759408 -4.3583765 1.8443316 2.5177977 -0.8249849 -5.0197763 -0.05517807 -0.0039437413 -1.7178228 2.940941 0.60776484 2.3963518 -3.6073592 -1.1696863 -1.4365675 -3.3012018 -0.45424932 1.5437672 -4.223284 5.7052684 1.6919472 -0.8866177 -0.830038 0.055746503 -3.1887429 4.025375 -0.45375067 1.2435229 -1.0546141 2.8006277 0.91857606 -0.51595783 -0.39402145 2.895409 -1.7137156 0.0040755942 0.053175546 3.6838505 -0.7117318 -3.1213815 1.3777744 -1.5176374 -1.3706625 7.828375 -0.20165214 -0.41104788 -1.3106682 -2.746645 -0.603095 1.7444185 -0.11167246 0.69560593 -1.0426733 -0.21452719 -3.31589 2.1780741 4.303817 -1.0956053 0.6475971 1.3213625 -0.17554468 4.28476 3.2599573 0.6530401 3.5600696 2.7218976 3.9155989 4.7154016 3.1610281 -2.067659 1.468061 0.24356097 -0.60372835 1.471279 -4.07496 -3.8992512 -0.29993337 -5.2467628 0.27755165 1.91622 -1.050832 0.27038455 -1.306348 -1.1016839 3.0059752 -2.1541443 -2.4870465 0.90825003 2.428662 0.07942358 -0.69728506 0.5148032 0.10566294 2.31882 -2.84581 -2.5326807 -0.7185231 -0.58583474 -2.425826 2.321889 0.51623964 -2.497188 0.100255124 3.134448 2.4518013 2.6125202 1.1783533 -1.6289346 2.1123846 1.4152827 -3.6582057 0.41398832 -2.8716798 -1.7476155 -3.1559424 -2.7038486 1.507777 -1.8233409 0.4738873 0.092163794 2.5344317 0.92102814 0.6858157 -0.7123661 1.9225491 4.6042027 3.166283 4.3539724 -3.1410017 1.8207567 0.71824485 -2.613779 0.21112615 -0.7400539 -1.4580063 -1.1331551 -0.036839545 1.1828097 -2.347721 1.9020667 -0.5013959 -0.15820122 -2.501183 4.152742 -1.3150285 1.8824447 -1.9663309 -0.28504512 -3.7064247 -0.43653244 1.5628704 2.3402157 1.634602	Pyrimidine-2,4-dicarbothioic O-acid is a member of the class of pyrimidines that is pyrimidine which is substituted by hydroxycarbonothioyl groups at positions 2 and 4. It is a monothiocarboxylic acid and a member of pyrimidines.
21607152	8.780647 6.233723 -0.21650681 -5.7949824 -12.527827 -9.464862 -6.1170845 -0.692611 -0.726305 12.615132 16.375671 -6.4931207 3.5566509 12.253639 4.9230647 -4.5066447 18.229242 -2.015872 -16.23331 6.280085 -3.6888845 -14.043432 -6.5331383 -5.742367 -13.7720585 -0.6433736 5.466273 24.306587 -4.0313067 -9.178354 0.15909784 -0.091211 -1.3893408 10.685284 17.065636 4.790421 1.7906388 3.9005356 -1.2157695 2.3407483 -1.416636 5.962623 11.025377 -7.5366883 -3.0959377 -0.9544597 3.194215 -2.5306537 -2.324521 4.2563014 11.679369 -4.424022 6.179626 4.6308703 3.9174988 10.162536 -2.8412907 4.5967145 -1.2241882 -4.578608 8.654674 -7.9272485 -3.080272 16.38863 -6.3370943 -0.7339594 7.3528414 3.7777557 7.0998054 -6.814258 -0.45709294 5.9705424 -14.792309 -0.6339764 1.3151253 -3.301788 -10.944757 12.968833 6.176628 7.655002 -7.352469 -1.9982147 -0.914185 12.357144 4.813421 -7.307412 -1.5215056 -6.017805 14.409318 -4.6749372 2.5768993 -1.91903 -0.052737042 5.924929 -2.8947096 6.899772 2.9888425 3.9719825 -4.6327906 -2.8546143 5.5272593 -11.480303 -6.6089435 -1.6717961 1.9657711 6.6342106 -9.153105 -9.494348 -0.3718941 12.328756 -9.450125 1.324953 -7.405412 -6.2460556 6.2615595 -4.836406 -2.8743536 3.2666435 7.5765862 11.750044 5.8830824 1.614222 3.428409 -2.636633 9.692099 -18.674004 14.784435 9.247743 -4.752357 12.1085005 4.3157787 -1.077896 -15.180354 5.627328 10.850021 2.698648 2.255913 4.6396165 17.325504 11.578024 -7.429739 -1.3792487 -0.32202566 8.640979 8.155473 -19.811802 -9.493785 8.0856495 -5.3755517 -1.7177001 -7.529258 -3.040824 -13.476716 6.6830854 7.3338575 -2.345904 1.5254337 8.251695 12.673489 -7.478134 -11.030247 7.7898545 -3.436094 -7.9764 -8.590669 -0.104676336 13.154927 11.586452 -11.616491 -2.9076664 2.617096 15.883525 -0.66732764 5.2293844 -4.296845 -4.5482106 6.411832 12.707538 -3.4406407 -0.3238191 1.7477891 0.9952394 -13.3053665 0.82988673 3.1270618 -1.1559979 -11.596691 2.8279386 1.0638229 3.082497 8.80523 9.368072 8.03886 -7.9112725 8.41479 5.1871386 13.341909 -4.347231 4.2625666 5.24517 1.931868 2.3459132 5.0726876 9.109322 0.13882315 3.1905925 6.4526625 -3.0815883 7.7027154 3.1148634 1.2501036 0.4392877 -2.4460115 -7.844544 6.5598745 2.3617687 -0.5161436 -4.752954 4.9071555 6.3159556 6.311451 -0.057151116 -8.034991 1.9123557 -6.6258774 -4.038148 -3.4548862 5.268456 0.38217357 8.5724325 3.08366 6.253622 2.6774285 -5.349731 2.781545 0.68452334 3.1281028 -4.305565 -7.064832 -14.173348 -4.095441 2.6519685 -3.6652045 -2.4825928 -4.294536 1.55341 -2.5630717 5.224491 -7.2433314 -2.2279198 3.7010477 5.64224 -0.9241846 1.8665855 -0.80396026 4.3368907 6.1192718 -3.9875891 1.5087622 -0.60842144 -5.6960316 -0.6845725 -7.8553405 -3.2291183 -6.26456 0.0026538372 6.2660856 1.3586261 8.343963 -4.031847 -1.3076589 -4.929377 -0.19537501 13.618227 4.6832194 0.16826674 -2.5198352 4.6674304 -0.47290885 -5.5712605 -18.375145 2.7666721 -6.3407664 2.2547288 2.3729475 -3.976809 -8.918493 -1.303832 12.596685 8.29467 10.885665 0.3151597 14.716447 -0.58081585 -6.0623016 -15.741858 -0.08533777 0.88956404 4.8023243 7.2020464	Globostellatate B(1-) is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid B. It is a conjugate base of a globostellatic acid B.
44123557	0.11430981 1.7311482 -1.2201906 -0.37788966 -2.5624104 -1.6213467 -0.7293316 0.5167514 2.1669197 1.7787347 1.9609408 -1.9483314 -0.890923 2.9839776 0.7280522 -0.57660615 3.3808303 -0.6901624 -5.2657247 1.691019 -0.6183815 -4.6501675 -2.861314 -0.14236006 -2.39827 -0.08558513 -0.39719674 3.0551548 0.48748595 -2.8358145 0.9387588 -0.77690035 0.6752704 2.8517663 3.6813219 0.26044133 -0.44744128 1.6479946 -0.9593139 -0.9533543 -2.361032 1.9584752 2.5679533 -1.4018602 -0.9454876 -0.62947565 0.5639986 0.36901236 -0.75946057 2.0523105 1.969458 -1.7347285 1.5484302 0.32668355 0.8907714 2.8139956 -1.6731225 1.5779963 -0.30791762 0.0049438328 1.6913868 -1.3403646 -1.0672485 4.104442 -1.7874247 -0.9527181 2.2389553 2.5889802 -0.12259984 -1.2783779 -1.6274171 0.08805874 -2.4532723 0.4493052 1.4305184 -0.5244499 -1.6436028 3.5350235 1.229019 1.7089133 -1.165229 -1.1527325 0.5807608 2.4168139 -0.22390366 -1.6727946 1.3798475 -1.3205812 3.4416664 -2.4495206 0.61080694 -0.57036936 -0.96475035 -0.19431305 -1.4296256 1.0761957 1.4241271 0.7021189 -1.3149499 -0.99391425 1.0001277 -2.685557 -3.0294788 0.08130181 3.848314 1.196469 -0.37193203 -1.1669278 -1.0988573 2.1387777 -2.0961823 1.4832753 0.93982005 -1.3990717 3.8077595 -1.4727577 -0.7330054 -0.17277116 2.5149193 2.6945078 0.44691676 0.86354387 -2.3826346 -0.61738545 1.897501 -3.7332034 2.6552677 1.8943601 -1.6736134 2.1352859 -0.11587422 0.6066388 -3.2898197 0.87355614 4.88792 1.536144 1.9026039 0.4284535 3.1350875 3.3857026 -0.020873189 0.058499597 -0.8164252 0.9633132 1.4369524 -1.8521448 -2.908288 2.0686138 -1.9800977 -1.4694159 0.16705795 -0.09439233 -3.442393 0.9717199 0.24716124 0.53982705 2.8881428 1.131511 1.7946762 -2.2098076 -1.6748862 0.34777105 -1.6469839 -0.68559605 -0.9176413 -0.85591227 5.8790593 1.7290452 -3.0925965 -1.6203717 0.9399836 2.299828 1.352477 -0.86223847 -1.5205384 -0.50056624 0.814142 1.4152812 -0.25642186 1.4020599 -2.5189884 -0.2054044 -3.8661337 0.033843488 0.4511045 0.09861794 -1.4580294 0.6447009 0.4990621 -0.59055614 2.30045 1.2817103 0.4299959 -0.3733662 1.675992 0.77717716 2.226123 -0.39766306 0.7778042 0.6705069 0.37419578 0.2866412 0.8597874 3.3525238 0.9991466 0.547221 1.31776 -0.93329984 1.1916857 1.5767146 1.3119266 0.11709789 -0.736048 -1.8229076 0.96357673 0.89534295 0.47565365 0.7635223 0.12318526 0.52597225 0.86680084 -2.4558878 -0.9643364 0.9160408 -1.0028853 -2.1268466 -0.7636384 0.075706825 0.3766749 0.15687023 0.4519657 0.92336 1.2145957 0.3621569 -0.53578866 -0.005484514 0.49307245 0.5492491 -1.9161377 -2.8453088 -0.93566793 -1.4186771 -2.5791795 0.9016218 -0.083377495 -0.9877842 0.03685411 0.32657465 -1.6026325 -2.2011347 1.693996 0.15249535 -0.5714376 2.0149388 -0.24689445 1.8252981 1.2581923 -1.8744899 0.008180767 0.6038606 -2.8956463 -0.81129175 -1.5592358 0.84985685 -1.297443 -1.5085334 1.2109628 -0.2999996 1.5262995 -0.42064685 1.085682 -1.106856 -0.8234869 2.3341875 2.7238328 0.46284077 0.5144847 1.4949831 -0.3460462 -0.72142804 -3.0597427 -1.443645 -0.10178873 1.7466727 0.91645724 -2.3988457 -3.5221043 -0.16344412 3.2772772 2.1804392 1.0379658 -1.8663011 5.1691265 0.3409499 -0.9353056 -4.21081 1.1918626 -1.091013 1.0999042 2.1296253	(2R,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one is a tetrahydrofuranone that is tetrahydrofuran-3-one substituted at positions 2 and 4 by hydroxy groups and at position 2 by a methyl group. It is a tetrahydrofuranone, a diol and a secondary alpha-hydroxy ketone.
54675865	-1.6011329 3.762784 -2.0091538 -2.1374075 -0.15943007 -5.6234617 -4.224742 3.3118877 -1.8701901 1.5250566 2.8357875 -3.8909206 -0.075477526 3.6330764 2.8079822 -1.446706 1.9775107 0.3276354 -5.725864 2.495117 -3.2692497 -2.3605 0.6301798 -4.6316214 1.1891046 -1.0810544 -0.7767511 3.7982287 -1.7527442 -3.49678 -1.7580914 -1.6219486 2.7970433 2.0024197 -0.3215162 3.9762185 1.4289451 1.6552467 0.24656495 1.8599938 -2.2409718 2.041821 1.3605235 -3.4095166 -0.8855495 -0.15131126 4.9532013 -1.8323057 -1.6996093 1.4486351 4.4537187 0.082595244 1.6844878 3.1860626 -1.501724 -1.2818836 -3.1499166 -4.0773306 -2.967664 0.110423535 -0.43606645 -0.06127715 -1.3021808 -0.15815821 -2.1696608 2.5873518 0.1136734 1.2911751 -1.5202919 2.0582147 1.0257335 1.5804173 -1.2733124 -0.15827432 -1.9554802 -1.5682452 -2.9501035 3.4524708 4.765425 4.975979 1.3985362 -3.3726277 0.50556535 -0.35753012 -1.0107116 -1.0965363 -0.44497225 -0.7005589 3.5536137 -0.7197766 -0.77360106 -4.2352715 -0.4608315 0.8657177 0.34026605 1.1411277 0.69587004 -1.1243632 -5.4347963 0.050834782 -2.167991 -2.9850125 -3.7919612 -2.1339307 2.4088778 -0.2804997 0.016795278 -2.8763087 1.5099177 -0.35200536 -1.1128048 -2.220927 -2.6988292 -1.5102217 4.8525257 -2.2807853 2.539693 0.79530644 1.3681974 4.568516 1.3288302 -1.1554312 -3.7313766 -1.2782282 5.251938 -3.2590647 2.4609296 4.2875695 -0.0841228 -0.09111312 3.6038725 1.3307433 -5.7101984 1.1617355 4.722694 3.267338 -1.8836174 -5.165197 1.3605297 4.036407 -1.1278123 -0.8208467 -1.7164071 2.964628 6.805421 -4.4344025 -1.270565 1.2432886 -3.5086505 1.0720406 6.107743 -3.8134074 -8.515786 1.1859788 -0.6573276 -0.162811 3.2498903 -0.6584186 -0.12229498 -4.862765 -0.9323526 -1.0284882 -1.9726651 -1.3470242 4.126216 -3.2150593 6.65888 2.3859813 -3.369305 -2.7729933 -0.21356621 -1.2083724 4.7869124 -1.2831637 2.3566666 -1.8896053 3.6245034 0.38772634 -3.20189 -0.22341996 5.801321 -1.6944594 -4.7559376 -0.92179304 1.5973412 0.0827931 -5.339747 1.8907174 -1.5583485 -0.025165968 4.932137 -1.4684173 -0.05977735 -0.8288089 -5.043022 -1.9414696 3.2535594 -0.49969292 -1.566411 -1.3766367 -0.5316474 -6.4995522 0.5757852 2.899122 -0.13164772 0.93516403 2.1502051 -1.9255688 5.3077626 2.7983642 -1.455845 5.227721 0.6149077 0.93378145 4.927815 0.09492001 -2.277689 1.4594741 0.5663302 -2.1997745 1.2263349 -4.430651 -5.3275003 -1.8542515 -5.113033 0.67191154 4.508135 -0.8405801 1.1339991 -2.8027198 1.7951992 6.6171165 0.878622 -0.97961897 -1.9386184 -0.621032 -2.0122533 -0.024176857 1.303189 -0.69030946 0.26677752 -3.6454008 -3.0356984 0.75686395 -0.36073446 -2.9799247 2.9851704 1.1327014 -3.5653608 1.614395 2.1108608 3.3083944 2.7019618 -1.0818816 -3.4618185 -0.2882304 3.0413456 -2.9814215 1.5667799 -5.024856 -0.63340425 -2.6300504 -3.2177908 2.5873125 -4.48607 -0.7214367 -1.2307421 0.883563 0.55447334 2.5106452 2.7183204 -0.46924418 2.0518603 7.4347878 6.8830314 -2.2712831 2.657794 3.3976512 -0.34392715 -0.8125446 -4.9772935 -4.756091 -2.5383887 4.2396064 2.127358 -2.9389195 3.3440957 -0.84299064 2.7917545 -0.052753948 2.5715394 0.6982826 4.002699 -2.1657665 1.6526906 -2.9435782 1.6888028 0.5004836 1.8329082 3.4668279	1-hydroxy-2-naphthoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 1-hydroxy-2-naphthoic acid. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It derives from a 2-naphthoate. It is a conjugate base of a 1-hydroxy-2-naphthoic acid.
78432242	-1.2486241 1.1423239 1.4284184 -3.4154983 0.15916108 -5.0034075 -3.1581514 3.0399268 -0.6820974 1.1348538 4.1669602 -4.803928 0.34602204 2.5764568 -0.45846483 -2.4074166 -2.0231407 0.93866456 -3.7768657 1.9353323 -5.505838 -1.5573187 -4.613016 -3.1269825 -0.75747615 1.4693102 0.30699134 2.2470565 -1.1075492 -4.067886 0.4887438 -3.5847619 0.9673816 0.9685868 1.6961662 0.22138757 2.411468 1.11967 1.0972867 2.0833097 -2.4566882 -2.6565614 0.082076445 -0.058191404 -3.0443537 1.2708932 2.28471 -0.50247437 -0.50361425 0.7010285 4.461342 -1.0745343 2.4327328 2.0254068 0.6362492 -1.0513172 0.863865 -2.2469087 -3.7861578 -0.6892402 -0.21187447 -1.6918675 1.3422424 1.8441112 -1.9614073 1.4474628 0.3405193 -1.1536132 1.0297751 0.617289 -0.6635026 1.1183963 -2.1163611 -1.3527125 -3.0263214 0.93063676 -2.806806 0.18697457 0.7335314 3.8586283 -0.44688505 -1.2302561 0.7211482 1.7291076 0.20942041 -0.9994087 3.442181 2.1871653 0.9145863 0.527212 -2.1511593 -0.19649912 0.22182597 -0.8654537 -2.4480639 1.7617393 -0.45633534 1.2854854 -2.8200662 -0.8723309 0.22158365 0.36767668 -2.540484 -1.5266042 -0.5186686 -1.2332661 1.9325398 -1.8140361 -1.2650805 2.3012414 0.0463074 -3.223462 -2.2367404 -0.94521165 3.662881 -1.1185358 2.6686625 1.2045505 4.271192 1.9253803 2.791706 -1.3389497 -3.2096653 0.9687377 1.7390084 -3.3221617 4.812909 4.604352 2.1328492 -0.13940346 3.3809223 0.9580602 -4.414705 1.9293861 3.831368 1.8795284 1.2115413 -1.9404607 5.2441373 1.2978128 0.5331268 0.11235556 2.4526846 3.6057248 4.9734807 -4.4588604 0.9611875 2.9575298 -3.0727396 0.8036296 2.6290503 0.39198056 -6.9730134 -1.4171493 0.050620735 -0.519507 2.9479063 1.9088241 2.3383818 -1.2634609 -2.49121 1.541492 -3.094386 -3.6989217 0.8916431 -6.482659 5.949002 1.3957237 -2.780431 1.0143992 -0.6152144 0.7228978 3.3355618 -1.3326495 1.3555732 -2.7249007 3.1178126 1.2863408 -1.1624736 -3.6151767 4.234246 0.23003569 -1.5367553 -1.0552444 3.8918529 -2.5323563 -3.6882412 2.3880215 -0.23063707 1.8024578 6.8251076 2.9184947 -0.9052676 -1.8511795 -2.9882798 0.123976186 -1.7815223 -0.66400355 0.7525998 -0.2121219 0.24481186 -2.043767 0.38499087 0.9365111 -0.90198946 1.9055496 2.7405353 -0.58051145 3.4527464 2.8153384 0.9008493 0.63399124 0.46725953 3.2831912 0.88399005 1.7329332 -2.0357847 1.120043 -0.39174187 -0.039398603 1.7356452 -2.9999025 -3.1749947 -1.0192707 -4.603738 -0.15025139 0.4287574 -2.3833826 -1.7706946 0.1678969 -1.6455379 3.5399613 -1.3132242 -1.4059374 2.4972067 -0.15513612 1.3512161 0.056962967 0.69034255 2.0047312 2.0966675 -1.8671877 -3.0840795 -1.1524823 2.1488729 -1.8071103 0.52421016 1.8110582 -4.242309 0.69552124 3.1338449 3.6522412 2.1973624 1.155174 -2.3754497 1.1225055 2.104184 -5.0018873 0.97939074 -2.040681 0.5864767 -1.2970763 -0.65369606 0.2940964 -1.0250609 0.75202197 0.112993926 1.0498128 3.4544332 1.1614456 -0.20291148 -0.30842572 2.1703594 4.209373 6.1373587 -3.1358676 2.5070922 0.8492268 -4.2225313 -1.6024665 -1.5041345 -1.204015 -4.1561995 1.652325 3.814315 -1.4712849 0.054859236 -0.43656802 1.042459 -0.63452977 5.6542096 1.7944795 2.7460492 -3.8837693 -0.5137252 -2.7560043 -1.266033 0.9710492 2.217674 0.90633994	3-methylhistidine zwitterion is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-methylhistidine; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 3-methylhistidine.
70269	-1.0798308 3.1948981 -2.6276844 -0.12149978 -0.9967764 -0.35225025 -0.9973458 2.4317951 1.9182156 -1.2494807 1.0999017 -2.744918 1.2788277 6.9262033 -0.35296106 -0.9605125 1.4896338 0.67081094 -5.92515 1.7841547 -2.1202583 -1.9307188 -0.4801178 -1.697007 -1.6791891 -1.1075441 -0.09790048 1.7841371 -0.8598882 -1.7302077 -0.01894584 -0.29244518 2.9346223 3.6840947 2.580307 3.3425376 0.8623199 0.48835266 -0.4015852 -1.0023745 1.9574099 0.11009415 -1.157055 -2.8029723 -1.7610831 0.059757125 2.2107644 0.076510794 1.2206116 -0.017506197 2.281231 -1.3711693 0.6983983 2.6406653 0.0040263236 -1.7812451 0.67473125 -3.0752444 -2.4978979 -0.06390038 -1.4636827 1.3535926 0.9863588 1.2014784 -2.380148 0.60896933 -0.6817996 3.5708332 -0.8056096 0.29301876 0.9572613 1.3190683 -1.8834299 -2.5603833 -0.8930457 -0.32545206 -2.0045805 2.0840142 3.7472587 3.6670089 -0.5408344 -2.6406198 2.3812542 2.1076646 -1.7092581 0.23989955 1.5249859 0.724145 2.0665953 -2.911342 -2.8957262 -0.2553978 0.9267185 0.6829157 -1.2166306 2.3648913 0.5936647 -0.003993362 -1.130164 0.38135117 -1.3266115 -2.0439441 -3.3462293 -1.0984434 3.035083 -1.15065 1.6432741 -0.11883405 -0.73755944 1.1140251 -1.4031781 -1.8972229 -1.2148428 -1.9541006 2.5673788 -1.4245529 2.0151038 -0.26791853 1.3621433 2.9843771 1.3835375 -0.42419803 -4.8398566 -2.2312107 2.6701198 -1.7611085 4.6734805 -0.23366593 1.0158535 2.9246447 2.9937003 0.11722487 -4.5229707 0.9712997 6.1249948 0.5369479 2.2202046 -0.30756673 3.342414 5.7680674 0.29836884 -2.6240773 -0.91808146 3.663794 3.4305696 -0.26869246 -1.098103 2.7506115 -3.1368308 -0.4453983 1.7467073 1.2172819 -8.894758 -0.2435068 -0.52132815 -2.511605 3.9578362 0.025017269 0.10412089 -4.4608984 -0.3144865 1.2040406 -5.036702 -0.91684806 2.2106254 -3.813963 3.3132532 2.07375 -0.5686583 -0.8737871 -0.99986094 -1.265806 2.753002 -2.5150676 1.3198242 -1.065616 1.5077279 0.81222034 1.6350168 2.3420844 1.1427045 -1.1705191 -0.17200571 -0.2778745 2.774434 -3.1359894 -1.6444627 2.2504907 0.600261 -1.8403804 4.3995867 1.8546829 -0.28248322 -1.9621079 -1.9454949 0.06197445 -0.15151352 -2.322648 -1.4571577 -1.0217445 1.0325372 -3.5171561 1.5057358 1.8652827 -0.071408264 3.3718574 0.7984401 -2.021878 3.0049524 1.5247754 1.8458319 3.868203 2.0268838 3.287354 3.3121326 0.92100596 1.1183536 2.5245857 -1.9216998 -0.16791987 -0.48755217 -5.3226523 -2.5248876 -1.0518074 -3.4049895 -2.1126916 2.650049 -4.2540436 0.7381146 -3.519831 -1.6932209 2.1923246 0.4103136 -0.9226514 -0.5032938 -0.3679049 0.53787285 0.5476935 2.79485 0.2585682 1.2689227 -4.0878506 -2.8334737 -0.90087014 0.49701837 -1.2643462 2.9337447 0.894444 -0.00644435 0.34293056 2.4048672 0.72070146 1.122642 0.89258397 -1.8885001 0.36376613 1.8219839 -3.176584 0.5713688 -1.6167023 -0.44253737 -1.8496726 -3.721699 2.4075813 -3.3217976 0.97681904 -0.103350714 -0.055487156 0.17862132 0.5814205 1.5006778 0.81134206 0.25676978 1.5742276 2.1247988 -1.4547248 2.0736768 0.6455924 0.57362926 -1.7785977 -2.428382 -2.1669824 -1.9326066 2.1310313 1.9946901 -2.0723991 -0.82559574 0.7130558 2.0348916 -0.9076332 -0.25007468 -0.7316581 3.843352 -1.9354765 0.18707533 -1.7869282 0.0023728386 0.68238485 -0.23523913 0.660701	6-azathymine is a nucleobase analogue that is thymine in which the CH group at position 6 is replaced by nitrogen. It has a role as a Mycoplasma genitalium metabolite and an EC 2.6.1.40 [(R)-3-amino-2-methylpropionate--pyruvate transaminase] inhibitor. It is a cyclic ketone, a member of 1,2,4-triazines and a nucleobase analogue.
90357047	0.16753656 4.95444 -4.62802 -3.6266127 0.106794015 -4.2499566 -7.8948774 1.8262007 -0.92563975 1.4644535 6.6500206 -6.524533 -2.8310156 11.534566 0.8494195 -1.6607733 8.630501 -1.3726126 -10.58462 7.419343 -6.9687686 -5.217385 -1.4566109 -4.5210114 -3.0573907 -0.34048057 2.2087123 7.2123404 0.7448956 -5.115637 1.4904859 0.3431826 1.653602 7.6991587 2.802958 2.9942298 7.315613 3.2263129 -2.9152095 -2.2500083 -3.4687896 2.6097107 2.7728264 -5.708301 -3.6855817 -2.3921158 4.9387436 -5.56739 2.7605867 2.548084 6.2800994 0.27246594 4.4548235 2.5231729 -2.06227 3.0406396 -0.4640389 -2.4818046 -5.613795 -2.7197778 3.4194634 -1.0607306 0.22300495 4.795385 -3.0230482 -0.21655564 3.0831506 3.5321126 -0.24391043 2.9756067 -1.4972951 0.6854898 -6.5190887 -0.9620397 -3.2887757 -1.6945918 -1.4275324 5.9297805 10.972692 7.1046715 0.71027905 -2.6520636 -0.7665682 5.03475 1.6331391 -5.2066064 1.2145591 -1.8313687 11.09477 -3.578778 -5.3823576 -6.5358872 0.08035603 -0.022288512 -0.35496318 5.3280697 2.4859133 0.23662025 -5.5042853 2.4911883 3.894486 -8.155481 -5.0824733 -1.0484236 1.88866 4.0242043 -0.75421584 -1.1733851 -3.3646297 5.635649 -4.826441 0.9387385 -1.4365015 -3.8842258 4.579993 -7.2354393 0.5418543 4.196246 2.575231 6.6712046 4.178784 -3.3231816 -3.570422 0.59763235 6.0466866 -5.918225 11.147143 5.4225407 -2.6134512 4.4184847 6.902941 -0.49672434 -13.367991 6.3657074 11.146983 3.7234545 -0.109389454 -3.0882475 5.370885 7.501108 -1.6179024 -0.86854947 -0.7354207 4.010401 6.930925 -10.667447 -6.3633137 6.261273 -7.4712386 -0.19112504 2.6523588 -4.7046337 -8.929916 4.722385 -1.5808938 -4.8013234 5.4551187 4.210704 1.0771022 -6.923638 -2.433364 -1.365327 -5.7935443 -0.5197474 -0.093593806 -5.696991 11.771338 2.807901 -5.269591 -3.8268056 -1.0929482 -0.33040065 9.876637 0.031392336 3.577008 -5.479061 3.2262318 2.9528747 -2.807672 1.9778631 6.89501 1.1783369 -2.4935968 -1.6225821 6.2413235 -1.2496864 -9.592184 5.4500895 1.9873352 3.8404002 9.814279 -0.6198529 -1.5266733 -5.464305 0.4447738 -3.7479534 1.7883024 -3.2234964 0.42443758 3.4389153 5.553612 -2.7060544 0.20704412 2.6948047 -1.7167199 3.433062 1.1931207 -2.0672102 6.9344583 3.4330735 -1.3285347 6.574146 2.217431 4.077107 7.1631513 3.8601851 -2.1533678 3.109535 -6.8265033 -0.32294893 4.6101303 -9.0438595 -7.986092 -3.2846699 -6.95768 -1.0798451 3.9769037 -3.1059542 2.6623132 0.41535878 2.120531 10.193405 0.94807255 -5.002684 1.0764537 3.0326474 -1.4834625 2.5590901 0.24428995 -2.8550537 0.88390195 -3.1468554 -6.221463 4.1700764 -0.9807451 -2.3632414 4.7000036 4.7236505 -7.1865563 -1.7032965 3.507164 6.5766187 6.9777803 0.7736475 -7.313563 1.3859823 5.3388376 -4.619978 4.9280996 -5.438844 -3.4676847 -0.6170115 -5.768354 2.2594552 -6.9345455 -1.304248 0.36695173 1.2854446 2.7804697 1.1275616 5.5263557 -3.0035796 1.5758295 7.938488 11.172751 -6.9579463 1.0565113 4.4978523 -2.2402673 -1.8204404 -10.85718 -1.0298964 -3.9432194 7.259179 2.4081643 -1.9437044 -2.080472 -1.7757682 2.4342816 -0.1772958 4.6742773 -2.282504 10.513955 -4.0684543 -1.31794 -11.142353 1.7863259 5.1929946 0.8311853 4.6361904	(S)-fluindapyr is a 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide that has S configuration. The fungicide fluindapyr is a racemate comprising equimolar amounts of (R)-fluindapyr and (S)-fluindapyr. It is an enantiomer of a (R)-fluindapyr.
119058177	8.340627 12.205741 1.5215583 -7.5600324 -2.4843931 -15.446552 -2.8545358 6.020819 0.8257702 15.464537 12.069962 -10.046064 -0.6039914 8.097946 2.431826 -2.9705274 14.509583 -3.8585875 -23.318144 11.87578 -16.125805 -19.648813 -13.6089525 -12.637592 -16.265 8.996414 10.360118 22.849377 -6.0738516 -12.244018 -1.1672239 -0.13937977 -0.34213945 18.082605 17.668182 6.0353274 -0.36854532 13.82622 -7.952818 7.4542565 -12.196647 -0.58198464 8.373435 -3.5664182 -13.085614 -2.1882095 6.829293 0.12884298 -4.685193 12.135865 13.756053 -2.2856596 12.240951 2.0690653 13.205006 4.620606 3.8124309 8.978119 -2.5084307 -6.8892045 10.301124 -13.952256 4.564779 20.39182 -5.8856616 -4.760279 7.096764 6.74135 3.7108855 -4.272828 -5.463133 10.771572 -17.082907 6.077859 3.8731961 -5.3502975 -12.168123 8.202847 5.814183 5.9310613 -9.113813 -6.656537 -3.8610039 12.231487 5.391173 -11.055542 9.404895 -0.21751133 19.452847 -6.549764 2.5836248 -0.30635285 0.6211514 7.3409624 -4.882245 5.333522 7.0702796 1.2120194 -1.2520266 -0.121300966 7.208852 -1.1917882 -11.671364 -1.5552368 5.0147533 3.4884794 -12.104889 -4.6784277 -2.5036001 19.654491 -18.62737 -2.0998447 -0.08356187 -0.41673702 9.612385 -8.231837 -2.558888 2.1998909 8.056059 14.029284 10.023383 2.035917 -12.791585 -3.1112928 9.126583 -20.592241 20.259388 11.658419 -8.624077 17.843735 11.81982 1.7338388 -16.708883 11.215211 17.362446 -0.23215535 6.95558 4.589234 21.751657 13.221663 -9.179533 -1.1312146 3.8622012 12.400432 14.532866 -16.669527 -11.064977 15.852563 -15.535369 3.274092 3.7236671 -1.7347192 -14.271219 5.7080503 0.27906275 -0.8779537 15.177782 14.038382 19.04968 -9.837605 -18.245855 1.9333622 -13.979468 -10.130822 -7.594453 -4.962273 20.080921 9.603603 -17.269974 -4.0366855 0.70784837 13.501 4.2542787 1.8844419 -2.8463068 -6.6288843 16.901634 19.26325 -9.156645 -3.8483932 1.4330158 2.5696619 -11.915458 3.9271092 10.225029 3.2329926 -1.865664 -4.201313 6.219256 6.8753448 12.294205 15.084909 6.8061113 -9.929456 1.7200828 8.63155 9.866788 3.4381895 3.0225434 4.195852 -1.317338 -2.7549534 11.491558 13.426762 3.1475003 4.2321353 4.717749 0.7619916 7.31132 10.88994 4.4442825 0.24068493 -6.4962807 -8.469473 3.0006053 8.662132 -5.8235145 -0.4698534 6.679403 -0.17281318 2.7193236 -3.016709 -6.6931305 6.897947 -9.090529 -10.822582 -9.4448 7.1411085 -1.8423401 7.5700073 2.8847964 3.901321 -3.3204384 -2.4292846 2.1274834 4.453941 13.4784355 -0.7279834 -1.6713771 -9.743311 -2.4848425 3.702623 -2.620742 -0.53239673 1.5230238 -1.2408057 -1.0979776 0.13429801 -5.123102 -4.7918615 12.905044 4.621412 -3.4992344 4.3029804 -2.3506002 9.187497 11.205796 -11.470885 -2.0751595 3.6661193 -5.027799 -4.7566004 -7.2564516 -2.4866385 0.25891846 -3.8037925 9.451783 -1.8845135 13.667285 -7.609329 -2.7092133 -0.97720164 3.6871364 6.0894594 17.585646 3.45401 -5.7652335 -8.5517845 -1.8159952 -6.6464357 -8.55242 -3.7429504 -2.0380929 1.018631 8.967807 -10.048996 -12.19083 -3.148326 16.048347 2.9277186 11.033161 -5.1744103 21.623947 -0.97917885 -4.2471337 -22.983793 3.4198294 2.8806922 9.256713 8.588222	S-choloyl-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of cholic acid. It has a role as a mouse metabolite. It derives from a cholic acid. It is a conjugate acid of a S-choloyl-4'-phosphopantetheine(2-).
71581141	10.298368 28.358747 6.532806 -14.878505 6.8352723 -31.133547 -9.212854 18.791359 -7.3994904 21.789356 29.97216 -23.720037 4.3663297 7.607977 6.8170753 -12.698781 11.369617 9.629622 -47.22744 15.614775 -21.337713 -20.051205 -17.370865 -31.824242 -21.856392 17.67338 6.3332705 32.668194 -14.327141 -20.958965 0.7332165 -8.374572 -0.49405372 21.3441 35.039536 18.090694 0.41717488 36.187378 -1.1676888 12.91552 -11.08875 -14.438182 -7.654534 -9.661183 -32.1087 2.502903 5.1187096 3.5042415 -6.114355 17.591152 32.006268 7.854074 22.311392 19.737349 23.22256 -15.309571 0.89837825 -0.36496186 -6.2555556 -18.302711 3.3578234 -27.068584 9.624395 34.541862 2.0134366 0.0026180819 6.2931557 1.677381 11.78998 -8.02608 4.979039 3.228192 -25.52006 14.694123 -1.8902307 6.88736 -20.87983 20.539349 10.721055 9.224094 -15.594516 -9.344458 2.5721042 23.899725 5.92293 -3.0749643 11.862013 6.833356 32.29225 -22.819204 -0.41307062 5.676443 20.109507 -0.0032035494 -8.314732 -3.3605444 14.000142 -2.2399614 10.3861475 12.459843 17.332417 12.820867 -19.668278 -2.8403113 -14.446916 6.5621033 2.2138286 1.8813328 15.272754 34.231777 -24.210526 1.7440287 -27.580435 -8.339841 13.37002 -0.7178184 -11.681059 12.139951 22.31001 27.849463 37.636925 1.2485011 -24.95307 -0.03525905 23.335144 -48.406208 40.92241 33.630245 -8.438564 34.72844 28.855207 -12.3954 -23.45889 23.981848 38.290707 -5.9088283 15.003396 1.8735493 44.189144 19.995132 -7.8646646 -4.3515806 8.520768 23.482718 40.89679 -45.150963 -13.919002 41.837906 -35.66436 3.068831 17.4793 -2.0550005 -35.590847 7.583229 -14.498009 10.495851 22.016508 34.251015 45.599594 -15.533531 -28.989685 8.474321 -26.45224 -18.298466 22.747723 -7.7754307 33.433872 27.876 -20.479061 7.469922 8.368325 22.418116 11.272526 -2.178429 0.5399128 -4.0030365 42.991714 13.631683 -16.565136 -15.488376 2.76608 1.3074485 -13.207603 -1.9405301 27.149012 6.74817 -7.5125523 -6.2292376 10.004284 10.581372 18.408936 28.02365 2.6820507 -6.960844 -2.779968 14.696046 9.191924 5.021376 6.9167547 1.7823894 -12.746468 -9.068733 16.480875 16.018528 8.217183 -8.1267395 3.6230128 -8.944558 14.0137205 9.619443 -2.1832426 6.8637156 12.348186 -12.035124 5.539018 7.4111285 -8.351211 -0.5428991 22.846416 -8.348722 -9.674943 5.901994 -17.425648 13.708187 -42.597782 -2.5033095 -17.355753 -0.60761935 -7.4466105 8.242445 5.126224 14.756764 -11.721378 -13.26472 1.8799742 2.7936764 34.040363 -6.333543 -14.61558 -10.204955 2.6116536 -3.7455986 1.7995133 -8.695974 12.308417 5.387965 0.57962286 -10.125224 -10.065179 16.524515 26.555418 9.111298 2.7378378 3.5505059 2.5943167 0.6266993 17.2691 -27.075653 -19.248198 -11.954091 1.9311872 -17.867456 -8.742922 -9.276643 11.601591 -2.688566 16.021364 -6.1420383 21.246777 -10.890827 -9.724168 1.6397697 13.158155 1.810941 17.919344 25.714678 -7.5858583 -13.583437 12.476006 -5.8105288 -8.652539 0.07351791 -13.171931 1.0421455 23.118402 1.4548085 3.082323 -11.655739 19.183207 5.5172534 22.278025 -1.5375671 21.498693 -5.736709 9.581546 -21.104698 5.4024167 8.666253 9.454789 11.89426	(21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA(4-).
86289351	4.235662 8.418752 0.74767464 -4.7567725 -1.6067072 -7.8456416 -4.69993 2.8990715 -3.8921793 6.4229856 5.7572174 -5.2711263 -0.5854208 3.9227936 0.8066846 -0.7160542 4.8994823 1.7461054 -12.467583 4.70928 -5.3960285 -7.7663918 -3.3332772 -9.0019655 -5.9127254 7.1839952 4.1276083 11.306785 -1.9589951 -5.544223 -0.55807996 -5.4781556 -1.3037666 7.2066336 12.84878 4.283232 -1.4244791 8.434177 -3.4504812 3.7091265 -3.2407713 -5.1843715 2.2800772 0.56560016 -7.8022747 1.105498 -0.40943196 2.6254535 -1.4634297 6.537335 7.09494 1.0031083 7.50128 3.7127314 4.474837 -3.2369926 0.50637966 1.9943855 -0.47430983 -3.5624387 1.8715651 -8.201697 0.476639 10.576824 1.3660742 -2.361806 1.9296536 0.4511538 2.878799 -8.401529 2.243713 2.317714 -6.82957 1.6852503 -0.4025805 0.3825215 -5.68121 7.7304397 2.3221085 1.1811583 -5.5600243 -3.1997178 2.0623596 6.5961404 2.1784625 -3.241554 1.3357257 0.31323037 8.512101 -5.541612 2.1817472 2.9297855 4.965855 -1.5668612 -2.0911438 1.5713571 -0.072007954 0.025990166 0.83473885 -0.3854292 5.1852922 0.07607819 -6.456157 -3.0552278 -1.0254917 5.110225 -3.1822364 1.0068744 2.163737 7.348567 -6.8415017 -0.06551141 -5.855836 -2.5955725 3.5356386 -2.8069088 -3.787224 5.5475216 6.6896663 7.0306087 10.257559 1.4225411 -2.9051063 -0.27792335 5.973669 -14.845615 8.391063 10.030134 -6.6600637 6.732798 7.8484306 -2.798881 -6.8933554 3.292051 9.448829 -1.9060148 4.1505685 0.9312874 11.650455 4.1633735 -2.5188818 0.6317019 1.7299685 6.4218245 9.223761 -10.064855 -4.101942 9.168773 -7.418877 1.3085878 1.2484354 0.13660508 -10.336932 1.6240995 -1.9873968 1.0953143 6.138424 8.374576 12.476929 -4.0834227 -13.03351 3.6977415 -2.7842708 -5.380154 3.537059 -1.3622535 7.8249874 7.9855747 -6.1407366 3.9886022 0.69226533 8.488588 0.39498392 1.4004594 -1.2889558 0.55708444 10.468386 6.386238 -5.068897 -4.7604403 0.90649855 1.8812968 -8.143486 1.5406286 5.901626 1.2877613 -2.077541 -3.8360927 4.2985997 6.363169 4.628334 10.564637 0.19083191 -2.0241776 0.3670334 6.40765 4.7277784 4.3202705 4.3616223 2.1174452 0.33050546 0.51321775 3.6185882 3.252532 3.8762097 -3.2626905 0.4579373 -3.744461 2.2471054 0.50427234 0.32754263 1.2157845 2.3221474 -7.629257 2.012984 -0.06642256 -1.727372 -5.4074183 3.5355608 -4.4626675 -1.0337809 3.0706718 -3.461414 5.827257 -12.209173 -0.66607463 -7.3382444 1.3781315 -3.6689613 3.7491188 3.8110452 0.16494167 -0.58342695 -2.2087858 1.7636263 -1.0357238 9.765543 -1.8936367 -5.8336606 -5.3702416 -2.2306075 -2.0880034 0.53565526 -2.3295128 4.516894 2.5827703 -2.1561468 -0.53893113 -3.9306207 4.0765634 8.111404 1.4727417 -2.8600998 4.2711616 4.057082 -1.9937112 8.482517 -5.250427 -7.8217673 -2.3040905 1.619381 -4.4701943 -2.4540346 -3.0737019 2.2352078 2.0385528 5.8426924 -4.0880876 8.084995 -2.297297 -3.9449008 -0.33481234 1.1178505 0.9567528 3.6130867 9.516263 -0.16797952 -2.80156 3.9697185 -3.9120333 -5.113701 1.5205005 -1.3258566 -0.111502886 6.533261 0.30302504 -2.344283 -3.3275461 7.3363714 4.4939713 4.4463024 -0.8510335 9.319858 -2.0137053 0.8260813 -7.723424 2.847569 -0.26875353 4.155276 3.3654325	8-epi-prostaglandin F2alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 8-epi-prostaglandin F2alpha, obtained by deprotonation of the carboxy group. Major structure at pH 7.3. It is a conjugate base of an 8-epi-prostaglandin F2alpha.
50986185	2.1721683 2.9814763 -3.0802789 -1.4161836 -2.5898247 -2.044983 -5.657394 -0.84866434 -0.033849776 4.258804 0.35183543 -2.9311848 -0.13901502 9.8149605 2.10623 0.88670254 3.3100202 -1.8131287 -4.494855 4.5311394 -5.1485133 -4.7489567 -4.801764 -1.9397826 -4.03615 1.8358779 0.021188334 8.424841 -0.33949804 -3.1579757 1.9265759 -0.55668724 -1.8575004 3.3566694 6.554786 0.31196153 0.15843764 1.7317755 -4.550944 0.26739877 -2.0431602 1.3549327 6.382569 -0.718459 -0.4469089 -4.66309 3.2015526 -2.1059012 0.4240734 4.310338 5.1618123 -2.9797647 3.4422503 -0.6108917 1.5326012 1.8092722 0.42619765 1.5545008 -1.4208329 0.047845364 1.721504 -4.6278853 -1.3509837 6.1738772 -1.4607456 -0.89205015 0.557016 3.9438133 0.05469549 -1.613519 -1.3274632 3.638667 -3.860206 -3.2158418 0.88815373 -3.4367826 -2.2566257 6.112609 4.003413 4.407233 -1.3668746 0.7586879 2.397486 4.086003 1.8299156 -4.2098007 3.631787 -4.2534513 8.816657 -4.0533586 -0.5301236 -0.7701321 -0.32543868 0.63013375 -2.0511837 4.0372186 -1.3658868 2.690836 -2.8452713 -0.6912265 0.9550005 -6.390761 -4.857399 0.7648483 4.389183 0.7098447 -2.6973066 -3.290366 -2.71134 1.7927728 -2.4053202 -0.94185996 -0.7326104 -0.7524021 3.6859994 -3.3634176 1.6061032 0.8166386 3.8351052 3.26367 1.4723891 1.2019861 -1.3407433 -0.21620777 4.039109 -6.867264 6.5831594 2.1730611 -2.140322 3.3991983 5.4816837 1.6473881 -7.1496696 1.0129837 5.7200084 1.8693268 2.275618 2.4298368 4.1878185 4.6949716 -2.9431882 -0.22659531 -2.6622412 1.5507957 1.5595028 -3.6274717 -1.314346 2.3869178 -4.4093733 0.7031315 -1.6395588 -2.9645822 -6.8660417 2.943803 1.8193775 -3.5103438 3.0788693 2.5441103 1.6176664 -3.1203532 -3.047895 0.84228444 -3.0346882 -2.1392012 -2.6740353 -1.0219609 3.0809474 1.4230299 -1.7468007 -2.0589528 -0.92269033 2.5394979 1.392149 1.2828525 -1.4136565 -2.891067 -0.67316204 5.164101 -1.3356217 0.75263226 1.2684679 3.665815 -2.029441 -1.4634522 2.4698875 -3.1618068 -2.9012232 1.97893 0.90045774 2.997487 3.0869348 2.8790305 1.0350813 -2.3448114 0.49399853 -0.881559 0.9223305 -0.57498276 1.7847391 2.9659698 2.7056713 -2.0257456 2.3369563 3.814618 0.7831953 2.2318673 1.6767421 -2.521688 1.2457715 2.9948595 1.9958857 -0.26164868 -1.7470124 -0.6596333 -0.46983588 2.7392836 0.2726364 -0.3801576 -1.3270512 -2.7199032 1.671282 -4.4787636 -1.584346 -0.11762132 -1.6134672 -3.8020992 -1.4647543 -0.22050665 -1.1732234 1.2123055 1.3178961 1.1792548 4.0521975 -3.0567498 3.4083455 0.4112582 1.0547707 0.76735735 1.1374676 -3.4061966 -4.2572722 -1.0506431 -0.6989503 1.188518 -1.3484337 -0.8978881 -0.25223732 1.4605168 -1.5911608 -4.4819384 1.3767557 2.3206525 0.2701494 2.5372856 0.6251752 2.120355 3.5067887 -2.2963254 0.27668154 0.8561599 -3.6617696 1.8720526 -5.2295017 -1.309482 -4.741591 -0.5851902 1.0184172 -1.3731594 1.0761517 2.0779727 -0.84310067 -2.0842316 -3.1642375 2.345555 2.66056 -4.332017 1.409842 1.1141391 0.12729213 -3.4536996 -6.2736063 -0.7562752 -0.7378146 3.1761134 1.6181147 -4.9395275 -5.2203045 -0.23802203 3.119254 1.929167 -0.9814469 -0.64218473 6.840593 -1.9973681 -2.6589808 -7.4210024 0.98038197 -2.0456111 -2.0136852 3.6927004	(+)-cubenene is a sesquiterpene that is 1,6-dimethyl-4-(propan-2-yl)naphthalene in which the naphthalene ring has been hydrogenated at the 1, 2, 3, 4, 4a and 7 positions (the 1S,4R,4aS diastereoisomer). It is a sesquiterpene and a carbobicyclic compound.
15965	-1.011589 4.2780385 -4.330488 -1.6205375 0.69822365 -3.295135 -6.1017804 0.53594756 1.1252549 -2.3177845 3.561378 -4.700436 -1.5364945 2.8190258 0.2708513 0.609135 3.1326363 -0.057753414 -9.768983 3.0958118 -3.003204 -3.664329 0.5864306 -3.3504484 -0.4656139 -0.3964211 -1.8288381 4.015296 0.75436205 -2.4669197 -0.62590176 -1.5953919 5.8898296 6.497163 2.0992446 5.3442144 0.5936866 0.6772847 3.0704348 -1.1076664 -2.7641325 -1.2549789 -0.99425054 -4.8486476 -2.3158715 -0.35408244 3.3936586 -4.3859606 -0.24488968 2.252769 2.285923 0.5118722 4.1130023 3.9320781 2.0049605 3.1459167 -3.8414369 -2.2282019 -4.285896 -2.2906542 0.5223727 -0.01962322 1.5582899 2.9888964 -2.816003 1.1894472 2.3820126 4.9532504 -2.6010165 4.243352 3.1881049 2.9769986 -3.0993388 -3.0930586 -1.960219 -0.388593 -0.39671916 3.2947137 7.141938 6.3106976 -0.068376064 -4.1353455 -0.92194545 0.9443808 -0.7744278 -1.2412608 -1.8764967 2.6946015 4.871421 -1.3784376 -0.9556515 -2.4674037 0.37268656 1.9323331 -1.3259689 2.6635418 -1.534532 0.6630817 -3.5574522 0.6870716 3.610172 -2.3816803 -5.8330746 -1.3771567 1.290621 -0.37143904 0.7374451 1.145585 -0.13692845 0.832776 -1.6200434 -2.5524933 -2.1582801 -3.1213179 3.5004344 -2.18411 2.1747167 2.6271672 0.7538922 3.3704426 2.6595738 -4.9781013 -4.6191306 -1.5908216 2.3961449 -0.12168581 5.779182 1.2120516 -1.812934 0.9473175 2.6015446 -0.47363615 -6.7646437 5.098453 7.0128927 1.977868 0.45694265 -0.80982816 5.1280103 3.5259671 0.8876705 -2.7526762 -1.2922744 0.84549206 3.6921551 -5.7277822 -3.900379 4.850747 -4.9469404 -1.5028679 3.7335992 -0.75513315 -6.123068 -0.3608677 0.6023385 0.32446778 7.1068625 -0.38661385 -2.1599905 -3.0336134 -0.7127583 -1.2812679 -4.3566785 -1.646353 2.345011 -5.80429 9.720681 3.3289332 -2.3229694 -0.9612168 -1.885682 -0.9240905 6.281196 -3.4070215 2.2770143 -2.0821202 2.2402675 -2.6118157 -0.4792957 -0.106241375 2.1016197 -0.9655827 -2.1483476 -3.266247 3.8641038 0.53765726 -4.3012652 2.2162704 0.9560209 -0.82846844 6.386565 1.0094892 0.026406914 0.04663992 -4.49685 -0.98330694 0.4765768 -5.022512 -0.70260453 -2.8118706 1.2068908 -5.415343 2.0034168 1.675805 -0.03804845 1.1847153 0.19495487 -1.6628933 4.436043 -0.07033554 -4.3961554 6.514645 3.471552 2.5625029 4.1533747 0.3292771 -1.0756302 0.06947179 -1.1813293 0.37639713 2.1285667 -6.685659 -3.9520845 1.6222119 -2.7586594 -0.82384866 2.351135 -8.301084 2.4494338 -3.0318933 2.3757281 4.5980163 0.65781504 -0.20320387 -0.46888852 1.7028117 2.6917758 -0.5591226 -0.5106788 3.495114 0.027551007 -5.5319495 -1.570802 3.327945 -1.9500031 -2.1706061 4.428475 1.5198863 -2.0893636 -0.4975845 1.8987273 1.4445136 1.9037219 -0.85529965 -2.603189 -1.053296 3.682785 -2.5427604 3.5244207 -3.728811 -0.015664384 -1.432763 -1.6099617 3.2345207 -3.1520348 -1.0427598 -0.060667053 2.1270764 0.8355159 1.7071337 2.4506392 -1.0136063 2.8731427 5.800251 6.2768188 -3.661152 1.9171364 2.7673554 -2.7966583 -0.02980563 -4.7064233 -3.2869198 -0.23437238 2.409101 0.16236377 -0.10395281 2.5567248 -1.0535696 -0.5615646 -4.1621966 1.6650301 0.89788365 1.1996444 -4.0782166 2.920641 -1.3588463 2.1624658 3.9885745 -1.0759447 0.33184507	Picloram is a pyridinemonocarboxylic acid that is pyridine-2-carboxylic acid which is substituted by a chloro group at positions 3,5 and 6, and by an amino group at position 4. It is a systemic herbicide used to control deeply rooted herbaceous weeds and woody plants in rights-of-way, forestry, range lands, pastures, and small grain crops. It has a role as a herbicide and a synthetic auxin. It is an aminopyridine, a pyridinemonocarboxylic acid, a chloropyridine and an organochlorine pesticide. It derives from a picolinic acid.
10627032	3.3169556 9.61318 -2.6539538 -6.382129 -6.181511 -13.721683 -9.621582 3.8569021 2.0321198 8.775331 9.716632 -2.561882 -0.3561968 8.002874 5.9707074 -3.581291 12.924245 -1.3299806 -18.390099 6.2396536 -2.5189216 -12.952545 -5.6601048 -3.0458887 -7.0191803 -5.209734 0.09332049 16.346249 -0.518439 -12.422469 -0.37436897 -3.1907718 -2.0574102 6.417532 10.0309 1.932039 2.7026293 9.3378 -0.7502985 -1.6668801 -6.619275 12.8242035 9.573645 -9.6646595 -5.333798 -8.76469 3.967256 -0.2786847 -0.8201205 9.65719 13.712145 -7.221485 8.137748 1.8040123 5.309721 1.7398788 -7.975965 -1.2377324 -8.232787 1.5245165 7.5853815 -3.9567852 -1.3730154 14.819401 -8.517818 3.8620968 4.8209906 0.93478936 4.3028955 -0.0516916 -6.4058375 7.07799 -12.655567 4.4647818 0.62414485 -2.0645843 -14.810446 11.683728 4.6205697 13.019306 -5.066476 -3.521278 1.154211 8.216962 -3.2027333 -8.813629 4.571574 -6.8343887 15.749488 -3.268771 -0.10450564 -4.9353495 -2.2261105 5.801883 -2.2591171 2.383591 4.662331 1.6064892 -7.378485 -8.622903 -0.7497051 -10.367731 -9.468741 -4.2561073 7.017197 5.4697924 -3.6322765 -18.589626 -1.7630495 8.0576105 -5.7555523 -2.3615673 -2.9373906 -3.3245697 13.676471 -7.3889523 4.4661627 5.521043 5.096835 9.585138 1.5624442 -0.2704429 -3.5517292 -2.5822163 12.746054 -18.795816 15.081045 7.6352386 -1.1311302 9.217075 7.4412255 3.8852856 -15.833611 11.684951 13.845948 6.40535 -2.0148058 -3.9346766 8.458484 14.593088 -4.0083447 -1.585274 -4.460999 2.8847106 14.57289 -13.885972 -5.5374346 7.268457 -11.865271 0.41577792 6.654982 -3.6205225 -17.000427 3.8659496 3.9540167 -0.45380887 8.1750345 4.9203715 12.244724 -12.319027 -12.605674 0.4724752 -5.405323 -5.825026 -3.1724985 -1.8878589 22.453379 11.7016 -18.886436 -4.0035653 5.6820626 8.826548 4.517531 7.0612903 -1.5174248 -6.951988 6.739707 11.818104 -7.6092033 -2.920825 5.0113826 1.2979255 -14.511784 -0.05547993 2.7111254 0.17437452 -14.2861805 4.368145 -0.42778626 1.926244 12.167685 2.0997505 1.198997 -3.7788863 2.2714016 -4.0927544 13.250336 1.3089269 -0.47511616 5.342487 -1.7832396 -7.848403 4.0218306 13.102625 3.4625597 4.0519223 9.398915 1.0596082 9.632249 9.875157 0.2604989 1.8113648 -3.6529205 -8.011387 3.6578393 4.8983455 -2.6597822 0.42159823 3.6591287 -0.05054459 4.4729733 -7.2758493 -9.666395 0.42722845 -7.806616 -3.0076985 -0.06552081 4.126294 5.181868 3.8103983 7.114203 10.348408 2.153085 -2.3831444 -2.3689568 4.3320994 2.1209762 -0.78880847 -6.619457 -8.0469055 -2.8107276 1.6392366 -6.37809 2.7690737 -4.6769624 -7.1687717 1.5377427 1.9108928 -8.751581 -4.1308246 4.145389 6.585546 -1.7954657 -3.7349768 -2.5444322 7.0393867 2.1334085 -6.522058 2.968678 -1.9239972 -6.4849596 -0.9359642 -6.515692 -1.4157039 -8.137313 -4.749614 -5.396625 1.6864712 4.8033276 0.2698965 2.1486764 -6.585078 2.9835765 13.492068 13.595231 -5.3925433 -0.7895434 2.2862642 -2.2459216 -1.1744664 -14.199017 -8.641413 -3.9143546 9.453977 1.0029649 -7.6482177 0.15308002 -4.6800594 9.050492 1.6864159 7.48871 -1.1471813 17.684141 0.052537743 -1.7292378 -16.46901 2.240325 -2.8200748 2.6641982 10.990325	Orbiculin A is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy groups at positions 1 and 2 and benzoyloxy groups at positions 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is an acetate ester, a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound.
11495	-1.3803656 2.8427706 -2.4691756 -2.465396 1.4719739 -3.4993367 -4.6354823 0.9504082 -1.4670179 -1.4026936 3.527957 -3.841068 -0.79037416 2.0245047 1.1922758 0.25968915 1.4540899 -0.20437545 -8.240645 3.4908893 -3.8175437 -3.0250125 0.7280376 -4.3273854 -0.20745935 0.49895188 -0.9722201 4.900064 -1.0129206 -3.1425238 -1.9549181 -1.6840228 4.4837513 4.296509 -0.8709509 5.0590715 0.9578527 2.6793256 0.23241554 0.41095972 -3.6290123 0.60097694 0.8956853 -3.9585383 -1.5250934 -1.6377318 4.2534895 -4.0290523 -0.66357034 2.5207052 3.1767194 1.3092164 4.5081353 2.5680232 1.4000422 2.2353725 -2.962293 -1.8796357 -3.4868872 -1.1082773 0.33700696 -0.07076436 0.3480072 3.1192825 -1.4771112 1.1017601 1.4948922 1.4910293 -0.24141525 2.565119 2.163875 3.8169951 -0.42921236 -0.253951 -1.5162288 -1.2017002 -1.4544077 3.4904454 4.8268633 4.4857306 1.4343096 -3.0708013 -0.37887332 -0.7347449 -0.30701974 -1.5492917 -0.972466 1.6347222 5.696529 -0.360502 -1.1605296 -3.0892785 0.7537512 2.389102 0.8993697 2.3135653 -1.154266 0.41519558 -3.6179602 0.46986455 1.188614 -1.6212609 -4.7499237 -2.6653044 0.64653057 0.7829079 -1.0988696 -1.7685387 0.27194908 2.1791492 -0.9623649 -3.7229831 -2.8499436 -1.7895955 1.923706 -1.9477042 2.0004587 2.0213623 -1.5474819 2.3247359 1.7846639 -3.0536008 -3.650565 -1.2655776 2.642279 -2.888587 3.253681 2.6842158 -0.3046934 0.37461054 2.4451604 -1.1325684 -4.6221037 3.6667833 4.539158 3.0129228 -0.5528679 -0.90276957 3.4914265 1.6705456 -0.37856174 -0.38853765 -0.5231062 0.45753103 4.9477777 -7.502062 -2.264811 2.7349997 -3.5319028 0.7360624 4.1358223 -1.788214 -4.7090096 0.12033909 1.0015934 0.75992286 5.1971235 0.49837106 0.026258156 -2.9961314 -1.9674085 -0.6022394 -3.407899 -1.696315 1.9080982 -3.7262003 8.113738 3.1639187 -3.4058309 -0.91451097 -0.68776053 0.14806631 5.0981436 -1.8041792 2.0765328 -2.7669833 3.0621684 -1.5299512 -3.0058203 -0.14869699 3.0302124 0.88542145 -3.8263423 -1.3942717 3.9267964 1.6112596 -4.267812 2.1732688 -1.0956898 0.38620895 5.6044116 0.56981146 0.20800492 -1.3862325 -3.2622063 -1.6930914 2.3352683 -1.2841684 -1.1482582 -1.7747682 -0.19606963 -4.7180305 1.8552921 1.6211605 0.064001665 0.30426407 -1.8168552 -0.23125267 2.6070492 0.44978026 -3.1790183 4.217832 2.5371017 -0.2848356 4.3645496 -0.045003295 -3.0204144 -0.5667584 -0.548371 -0.3045162 2.8578577 -4.01075 -4.705058 -0.49299577 -3.3627644 -0.0035738647 2.7866924 -3.206269 0.6694388 -1.7647606 2.977185 4.762349 0.853704 -1.1343307 -1.7735927 0.99071014 1.5936223 0.4526345 -2.2113965 1.6444561 0.20701723 -3.1443808 -0.68218374 2.336052 -1.2329469 -2.1191528 3.4508495 0.8531244 -3.227207 -0.05960737 1.3877366 2.4968843 1.6142008 -1.8764693 -3.7972417 -1.9383025 2.869598 -1.2539507 0.72229826 -3.584012 0.3999283 -1.5392302 -1.6494683 2.1842172 -3.6762953 -1.092195 -1.1862422 -0.35221153 0.48988456 0.9096744 1.1761951 -2.0439792 1.7814314 4.424982 7.3323164 -2.4761398 -0.18095562 1.937033 -1.8599415 0.01146704 -5.652989 -4.0240374 -2.1760366 2.549304 1.6131105 0.06863301 2.87983 -1.1138573 2.8890193 -1.4437047 2.4181688 1.6357164 3.2627783 -3.4874923 3.0962856 -1.0981853 0.87552536 2.5587416 1.3105692 2.6204846	3,4-dichlorophenoxyacetic acid is a chlorophenoxyacetic acid that is phenoxyacetic acid in which the hydrogens at positions 3 and 4 of the phenyl group are replaced by chlorines. It has a role as a phenoxy herbicide.
21123007	-1.5330819 5.9734874 -0.15304348 -2.1855059 -2.8316555 -9.738404 -4.302758 2.7188406 -1.5028005 2.0779092 7.086129 -6.026265 -2.697223 4.091813 2.0735846 -2.115225 -1.4759943 -1.0521657 -12.272757 4.002758 -7.778445 -5.095091 -1.901376 -4.1279936 -3.628389 1.2973247 1.5443387 4.6295886 -4.4205766 -4.98189 -0.2593541 -4.147712 -2.4130669 5.1242127 5.1396604 4.873482 -1.9836519 4.237066 -3.7644823 0.61976737 -2.6286397 -1.4733279 -0.9665429 -0.058579654 -4.0213165 1.7567823 2.4688106 1.0922284 -3.4951212 6.0683584 5.0492473 2.230166 4.17245 2.8093326 2.1877058 1.853343 -0.5684434 3.3113225 -2.7813911 -3.0686858 1.2058036 -4.7485695 3.06087 3.2753747 -3.3110874 0.36646646 4.4957333 0.27530447 -0.10280188 -0.6259339 3.122227 2.7035718 -2.4748945 0.68493634 -4.0031347 -0.88873 -5.7485437 3.870955 3.0326142 5.976101 -2.4494526 -3.9454076 -0.13649912 2.459376 1.1475984 -4.635369 0.6673081 3.6222994 6.569536 0.3869717 -0.43161252 -2.9514399 -1.6066816 1.0330133 0.69315904 4.0004888 3.273633 -0.7857094 -2.5087042 2.058473 1.5042315 1.1308736 -4.947687 -2.6748347 0.6191258 -2.7961235 -3.7993515 2.3421645 0.8192297 -0.39668754 -6.0951667 -3.5019875 -2.6672676 -1.4626641 3.3522055 0.19521722 -3.1844723 2.8990667 2.0660243 5.911122 4.749392 2.1977992 -6.059861 -2.147631 3.235619 -4.016675 6.172616 5.479097 -2.7402022 1.4653829 3.3420618 1.2377632 -2.869271 2.5314772 4.4329658 -2.5155165 1.6731335 -2.4813867 6.5726533 1.0892735 -3.274113 -1.0793002 -0.17054111 2.6592388 8.223872 -4.87935 -1.2860562 4.0954366 -0.92029214 -1.2016174 2.6896975 -1.5157845 -4.40018 -0.40627936 2.4649627 1.990343 3.285973 2.8129795 5.066791 -0.6482925 -3.8828506 1.5912646 -2.2661023 -1.2176142 3.1952384 -0.14715922 6.1273403 -0.64467156 -2.1765726 1.5872325 2.1036165 7.048436 2.0377169 -3.0764637 -3.2428768 1.6347919 8.9633045 6.8402004 -2.015504 -6.7311983 -2.374459 2.5788965 -6.1340666 1.7007062 2.2129195 1.6203142 0.3486381 -0.045843333 4.3888044 2.83007 3.4873862 6.2812123 2.598477 -0.10135997 0.4166335 0.30296007 3.2361228 1.8621663 -0.6818181 -1.7404283 -2.1988626 -1.0228134 4.547312 3.114621 5.113873 1.6538428 -2.0133927 0.014324963 3.3368564 1.5289484 1.7941113 -1.3622801 -1.0261676 1.1267747 -1.2345376 1.6495955 0.057354346 -0.88229007 2.209624 -2.6495624 -2.9863987 0.9525441 -1.3903291 2.6178463 -3.648447 -1.5596349 -2.3925302 2.6819425 -2.7061532 4.9288497 -0.17070341 4.206427 -0.20281994 1.0563636 3.5837152 -4.549312 2.8143787 -0.5311214 -5.724487 -3.8349454 -0.29120308 -1.7605339 1.7611746 -2.6030312 5.143434 3.065791 -0.590019 -2.1991258 -1.7746593 2.8051825 2.5229301 2.828598 2.1178849 4.5255165 -1.2354959 -1.9781672 1.9121827 -2.5735376 -1.025919 2.0681694 3.537934 -2.9709783 0.84418416 -1.3112807 0.36867613 -0.40772787 2.7726746 1.9578434 4.1282597 -1.1830804 2.106908 -2.6257706 -4.0724173 2.1292 7.801364 5.9765334 0.3759281 -2.7087696 3.958475 0.04717275 -2.7013392 0.050903 -1.3349246 4.5000043 10.352233 -2.2297063 -0.691554 0.33527386 6.8244276 3.8469486 4.9919252 -1.776872 7.5082216 -6.665683 -1.1212275 -4.0906644 -4.26212 0.79811966 4.780881 2.0111246	D-glucose 6-sulfate(1-) is conjugate base of D-glucose 6-sulfate; major species at pH 7.3. It is a conjugate base of a D-glucose 6-sulfate.
56658413	6.3013945 6.490944 -0.40488285 -4.315925 -8.3859215 -7.9178386 -5.4759293 -2.2489634 6.256302 10.445525 9.615223 -9.565486 -3.8070664 16.405983 4.248804 1.1112584 15.505435 -5.375432 -15.228738 6.7142854 -5.767185 -17.795025 -10.375382 -0.034256354 -12.85796 3.0661128 -0.044942528 19.992378 -0.10888501 -9.823903 3.3206418 1.3235189 -3.3073645 8.421608 16.646505 -0.25337762 -3.022755 7.2202806 -8.211771 -0.5944898 -8.3653345 6.2451687 16.327496 -6.0436697 -4.7159567 -3.6825285 1.4972383 0.9552583 -0.979134 7.696813 8.552166 -10.154896 6.870547 0.24398851 5.1206584 9.835494 -0.7472372 10.466402 -3.11599 -2.1425114 9.916704 -10.647739 -2.7769322 20.079916 -6.9853187 -5.101411 5.203801 6.2974997 2.363202 -7.008706 -8.782943 3.731827 -14.068417 -1.6783285 5.6192293 -5.5632305 -4.3801923 14.993364 5.0063906 7.3825574 -4.1998568 -2.1286597 -1.1059389 10.299104 2.766008 -7.7647314 6.3732777 -6.080199 16.370975 -4.867429 3.7963026 -2.5038922 -4.0586743 2.254621 -2.2827618 7.7895637 2.8869553 6.63568 -7.310976 -6.179222 2.9859936 -12.782151 -9.014433 1.5559824 7.8308606 7.970279 -8.450761 -12.1115 -5.1482325 12.144073 -11.12268 4.933039 3.3148773 -2.7955968 11.757401 -7.8007593 -0.48056406 -0.19662842 8.564673 11.452061 5.450231 4.6769233 -6.7993135 -2.3482642 11.572598 -18.427988 14.70752 5.2702923 -6.100921 11.364294 3.566105 2.6220367 -15.130239 5.433304 14.856548 6.637255 5.49833 3.5470085 15.191249 11.888781 -9.326976 0.8367833 -0.33578584 3.8819792 5.897399 -11.805179 -10.393803 7.690851 -7.1199555 -0.70353585 -5.0561104 -2.9176676 -12.886681 4.337803 6.7382255 -1.9137992 8.475771 8.1637335 13.231327 -6.659002 -9.015913 2.2187717 -7.9346027 -5.6061244 -15.176143 1.1450034 16.217634 5.447137 -11.758838 -4.3020835 5.241226 10.843498 0.67248887 3.515607 -4.6889563 -5.4133196 1.7494097 13.151973 -4.140581 1.6298895 -6.2801824 5.9050527 -10.788683 -0.3652438 6.3860087 -0.7735179 -6.8786173 2.8934407 3.408396 2.2792087 10.094246 7.89499 5.4191947 -7.959444 8.18939 1.7796614 10.531546 -0.46017176 2.2706208 5.882143 3.6913404 3.0516887 7.532151 13.594733 5.603366 5.571886 9.287068 -1.7889687 4.6842694 8.481803 2.5976186 -2.542643 -11.018497 -9.426671 1.3531028 4.1153603 1.2436184 -1.3577236 2.696895 2.0150127 4.745715 -7.8874345 -7.0257955 1.8027259 -1.2329855 -12.634808 -5.389999 5.1406612 3.5477693 7.6024547 2.8881032 3.0726683 3.9773843 -4.71367 3.0156744 4.1542764 7.0474515 -0.6469708 -5.1805873 -12.852846 -7.797552 3.1524203 -6.039964 4.4502215 -5.282457 -2.8077917 -2.438619 6.364275 -4.5929794 -9.093737 2.7355042 1.8816348 -5.845314 0.8739963 1.8729105 11.004214 4.4675436 -5.361698 2.0061429 2.9108546 -10.406903 1.1555814 -6.9049826 1.8786801 -3.4836116 -5.3409247 3.884636 -0.9195676 6.149481 -4.979455 1.6029058 -2.5263462 -3.7342134 11.590809 11.088961 0.61342514 -1.5458761 1.585097 -1.8056642 -6.196859 -12.619474 -3.6304908 -0.5466741 2.1091645 0.811368 -9.429722 -13.943738 -0.79474056 11.758315 4.9112506 6.8620114 -3.5060892 21.118046 3.5678253 -7.1108203 -20.400427 0.7055836 -3.7738707 4.166026 8.437527	Rubiarbonol G is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent, an antimicrobial agent and a plant metabolite. It is a pentacyclic triterpenoid, an acetate ester and a triol.
97176	-2.2382944 5.522056 -3.1104848 -1.9284959 1.0111821 -4.9416804 -7.4640684 3.7154315 -2.6073873 2.2043476 4.7319884 -5.9956384 -0.22549346 8.541474 2.890711 -1.8256738 2.9108431 2.157653 -8.634225 3.4141448 -4.777335 0.1286461 -0.58578134 -4.27224 0.27275673 -1.7343117 -1.4337271 5.2497606 -1.9596977 -3.9064841 -1.1356034 -0.749034 3.479653 2.0953197 -0.22928481 2.6244085 2.7669878 1.3314929 0.28923422 -0.3167516 -1.0565983 3.530573 1.5943866 -2.6755247 -2.4370422 -1.5366133 7.221481 -2.9594643 -0.26097155 0.20245475 5.0606527 0.044693947 2.2303185 3.0052376 -3.7075315 -2.0209634 -3.0428667 -5.7011395 -5.303243 -0.93357956 -0.88496965 1.4445755 -0.79301226 0.59726995 -2.6353655 1.3575103 -1.8054199 1.1681001 -1.6742413 2.695498 -0.93847203 1.43875 -0.7365528 0.16841254 -1.4785683 -0.55441177 -2.6929991 5.21932 5.237511 6.5540137 2.4049246 -3.6189854 2.2187972 0.30823082 -3.4796867 0.28138167 1.9167134 -1.6595345 5.127893 -3.0474148 -1.8534197 -6.5489807 -0.1207593 0.28341812 0.4289726 1.954258 -0.9749807 -0.123584665 -5.6237097 0.009277314 -4.5038533 -2.5497468 -4.180548 -1.397091 3.9590695 0.15890911 2.0600314 -3.748884 0.36409032 1.7855537 -1.4343823 -3.8720627 -3.8335443 -2.9730525 6.9785023 -3.8203382 3.8340654 1.449841 2.3836942 4.4321294 1.1438289 -2.0310133 -6.6690335 -0.6772025 7.2374783 -4.074337 4.8607936 4.866786 1.4499172 1.4424663 4.534934 1.354871 -6.5540395 1.1014328 6.9923205 2.639179 -1.7455238 -5.2949004 -0.61722004 5.680153 -1.3502122 -0.5615233 0.46400234 4.5688825 8.242728 -3.2060175 -1.532573 1.9569325 -5.6324277 0.62291765 9.042878 -3.5862548 -11.09661 1.0805482 -1.8474698 -1.395878 2.382091 0.12932825 0.66526806 -6.929651 0.2726848 -0.8898191 -5.555848 -2.4113412 4.1986094 -4.4625163 9.196859 2.499892 -2.4402375 -3.180857 -1.1912892 -3.1432614 6.9643555 -1.6209426 3.7347598 -3.3422475 1.901335 -1.9822755 -3.6064022 1.3573185 7.2317014 -1.340774 -2.8171756 -1.43428 3.982349 -1.0925244 -5.3444304 3.1845515 -2.7565763 -1.1110648 8.804296 -3.157968 -1.0646102 -2.845323 -4.4662266 -1.7690666 1.215394 -1.3690395 -1.9339801 -1.4502883 3.1186132 -8.02997 0.4824039 1.7630858 0.9269328 3.7630196 1.0191395 -3.0235038 7.840805 2.3199477 -0.2255612 7.0547404 2.441959 5.186461 4.357488 2.704805 -1.7084075 3.407868 -2.6789043 -2.868438 2.220553 -11.019464 -5.335324 -4.9651957 -6.163856 0.78232455 6.7567797 -3.861437 1.5558817 -4.0615177 0.8278876 7.7459 2.222182 -1.7571526 -3.0826457 0.02735962 -2.0450675 0.62738657 2.2914622 -0.691787 0.72412616 -7.4594545 -4.4322004 -0.09078936 0.10597501 -1.6829411 4.0081344 1.3186655 -4.3612323 1.8964249 3.3847177 4.3326015 5.053138 -1.7604227 -4.747907 0.6081335 2.723206 -4.3354483 0.09595161 -6.3534107 -0.9319547 -2.4398866 -6.263814 5.274839 -6.23741 -0.35663515 -3.8343518 0.5816282 0.18855901 4.4199486 3.5868833 -1.5036056 1.109372 7.1630783 10.3685 -3.532313 3.8167768 3.7602088 -1.0363197 -1.3470657 -5.472293 -7.3364606 -4.611486 5.8582315 2.1306295 -2.3011005 3.8239799 -1.2981777 2.6785333 -1.1681513 1.1525791 1.6814716 6.1341424 -3.6111832 2.0883124 -2.3929389 0.71052885 1.7282604 0.4003001 2.6140125	Canthin-6-one is an indole alkaloid that is 6H-indolo[3,2,1-de][1,5]naphthyridine substituted by an oxo group at position 6. It has a role as a metabolite and an antimycobacterial drug. It is an indole alkaloid, an organic heterotetracyclic compound and an enone.
3477612	2.4123032 4.043286 1.0388104 0.57173806 -0.41377515 -4.9745445 3.66964 5.4972315 2.449716 5.2087903 2.7430015 -1.7040737 -0.3448341 3.699966 0.6524683 -1.0319118 5.9381843 0.894029 -8.3091 3.9484231 -5.3937073 -4.4979577 -4.3783016 -4.3645597 -6.252139 0.9433771 -0.08741218 7.365063 -2.8122468 -1.262829 -1.6343659 1.7705798 2.208593 4.161682 6.028298 1.96521 2.9547837 4.8403397 -2.1597166 -0.59881294 -2.743577 0.3092013 -1.6234013 -4.178112 -6.01237 0.9451129 4.092863 -1.0435457 -0.46180922 0.4555124 5.570705 -1.1875731 4.1877885 2.6451006 4.805665 0.06770012 -1.117387 -0.6412946 -3.3210754 -5.0327773 2.2998512 -4.5391035 4.449579 7.225501 0.6605963 0.018211469 0.9760238 -1.7433974 4.1326647 1.5577936 0.25251138 3.4782853 -7.563888 4.7997036 0.8282304 1.3795003 -4.3373647 3.3398073 1.8575459 -0.23779655 -0.84989494 -1.1070971 -0.15203972 0.32450438 -1.4583677 -1.2270066 5.8901553 2.379283 6.148441 -1.4695152 -1.1072454 -0.79958546 2.989979 -0.8095192 -2.6003504 1.1625252 5.7981195 -1.4987687 5.0189734 1.9007914 5.4958286 4.6540933 -3.2179992 -1.5594426 -2.9256692 -0.4770482 0.20373935 2.047773 4.172021 7.7692885 -5.806753 -1.649852 -3.6951022 -1.287411 2.6331308 0.12602973 -1.7131302 -0.9738248 2.9099092 3.1217327 4.0370283 1.1088674 -8.685176 0.7170516 0.56532025 -5.9303613 6.7512517 5.024809 -1.1846856 7.7274528 3.7133222 -1.0740298 -6.1929417 4.4807982 7.3195086 0.07650846 5.513487 1.7069123 7.6840324 2.8455253 -3.1026385 0.39818752 0.04169084 4.5255313 7.6552677 -8.16556 -2.256735 8.918064 -7.1423326 2.9393616 4.0167494 -1.0739006 -7.9855886 1.6353912 -1.6767501 3.5418046 4.6500115 7.2284966 6.775317 -1.4557792 -2.474749 1.2987406 -8.066565 -1.7058158 -0.0462202 -1.7347372 8.15071 3.2266445 -4.170138 -0.9218391 4.904725 6.7919292 3.6496754 -2.211783 -0.685299 -3.8228397 9.043064 3.5383782 0.3113318 0.39771447 0.23963104 -1.4096781 -1.9972137 -0.6653582 3.6699865 0.95267993 1.6122972 -0.76723826 0.45499063 -0.929266 3.288909 5.1298833 2.6146584 -1.976804 0.18171832 4.6029344 2.6238468 -2.089364 -2.8472128 0.65130043 -5.1316094 -2.699322 5.9656525 3.6522293 1.7562621 1.0011413 -1.8999218 -0.40877318 2.4642043 4.0933833 0.8821565 1.1707495 -0.9932954 -0.3549322 0.22493537 1.9069391 -2.3486867 3.579341 6.96645 1.0977204 -2.0674767 -1.9258547 -1.4799906 2.9747243 -4.670355 -4.280772 -2.8441207 1.391398 1.2112827 -0.57831526 1.201952 3.6834354 -0.67699516 0.7739956 -2.0111623 -0.90402305 4.7989745 -1.9476486 -2.6167498 -2.6115644 1.8508663 0.57070214 0.5462168 -2.21871 4.65226 0.5401927 -1.1736882 -1.8959056 -0.14240247 -0.015428543 2.3392913 2.9878435 3.5555508 1.8190713 -1.1658361 1.4839648 -0.17746349 -7.17234 -1.2520016 0.9909413 -1.0612514 -0.07771632 -0.7274798 -2.898641 3.3991692 -2.2706914 3.0832167 -1.5583836 1.5393531 -2.6253033 -0.3878107 1.199219 3.8975375 -3.0363538 7.0980964 3.782762 -3.7862 -5.4462333 -1.0318687 -0.02084278 -0.038021922 -3.4192443 -7.770373 -2.2507355 2.3614712 -4.991683 0.37720257 -3.3218856 2.8988478 0.62227356 3.0871978 -2.362852 4.1996913 -3.3985527 1.0133146 -4.212751 -2.2034338 5.8013735 4.758371 2.9841454	Bromohydrin pyrophosphate is an alkyl diphosphate having bromohydrin as the alkyl group. It has a role as a phosphoantigen. It is an alkyl diphosphate and an organobromine compound.
11425005	-1.7776062 5.246392 -2.401713 -3.917205 1.533099 -4.689605 -5.4637947 4.6484013 -3.8244193 2.111397 3.7485914 -4.872165 1.6786169 4.8046503 3.2890422 -2.5099115 2.024392 0.37060273 -6.639758 3.426511 -4.1978703 -2.764011 -0.47399035 -6.8903227 1.2219112 -0.89442176 0.6692292 5.219845 -2.704198 -4.6955013 -0.62551093 -1.872163 2.6141124 3.203384 -0.59825873 6.3070126 2.779222 2.7994738 -0.1268762 1.4675584 -2.975172 2.6968496 2.9005766 -3.8429284 -3.1502736 -2.0634499 6.728243 -2.1481707 -1.673599 4.1708064 6.197616 0.4025252 2.7408185 3.0797744 -1.4752219 -2.4736605 -1.5985391 -4.46129 -3.5789466 0.15694007 0.07294289 -0.34499606 -0.3961149 0.86958784 -2.0094767 3.061508 -0.6358757 1.1117892 -1.6979572 1.9991648 0.76148796 2.0714667 -2.4492786 0.6969343 -2.064479 -0.34729487 -3.2997558 3.4506233 5.235425 5.660117 1.4965117 -3.1427302 1.6766216 0.4665107 -1.2075958 -1.8666118 0.32211903 -1.6429859 5.22778 -1.659715 -1.6088947 -4.530033 0.37496245 1.6601976 1.2395555 0.59532225 0.9908489 -0.81799704 -6.7889094 0.378932 -2.841252 -2.7310355 -4.7192426 -1.9954436 3.2097697 0.42867994 0.06133865 -4.229828 1.6592659 1.273879 -2.7056415 -3.480521 -4.171376 -2.5423613 4.47969 -3.4855578 4.647864 2.4142885 -0.16474248 5.4462423 0.7898836 -0.9753005 -3.8822265 -1.5370798 6.4694576 -4.9425273 4.58663 4.5957537 0.1046094 1.2016628 5.840317 1.5167849 -6.5274 2.5562713 3.924533 2.284051 -3.204496 -4.6024 3.0719402 4.9630246 -1.5076337 -1.2347288 -1.5253541 2.9812045 8.073912 -7.1258297 -1.689152 2.0259168 -6.07949 2.020179 7.6351433 -5.0992823 -9.309493 1.9073704 -0.95307535 -0.9332519 3.599204 -0.061199337 1.3453125 -6.6475425 -2.313203 -1.9723659 -4.0083656 -2.137791 5.5138497 -2.6829183 7.933486 3.8406346 -3.6344845 -3.1342921 -0.19258961 -2.092192 6.386957 -0.56452674 2.8956375 -2.836582 4.5722995 1.0753925 -5.446849 -0.828999 7.7654185 -1.2702304 -3.9855878 -0.04481612 2.963515 1.411528 -5.246952 1.8852371 -1.6843916 0.5571383 5.80988 -2.1695461 -0.8294709 -2.1169436 -4.8010187 -2.1384134 1.6057843 0.39668104 0.113064475 -1.1780735 -1.3148153 -8.047866 0.476381 3.4408753 -0.7179155 1.0671839 1.9640049 -2.1890762 6.5636344 3.5016057 -1.8721553 6.835725 2.0395496 1.0926787 4.622556 0.7090153 -3.8050904 2.3182201 0.63818634 -3.7419727 1.5846341 -5.8369427 -7.9965353 -1.3469028 -6.9527373 1.4697338 6.1387787 -1.0910238 0.6933432 -2.8167963 0.68801385 8.783941 0.12279707 -2.7699304 -1.8028793 0.71481365 -1.6103455 -0.0030481871 1.5820267 0.05490332 0.2644944 -3.2728095 -2.5541148 0.31005844 -1.0249903 -3.8947225 3.5377169 0.16980496 -4.437587 2.8720787 2.3305678 4.932627 3.9640067 -1.3161674 -4.7300534 -0.5809547 4.3601055 -3.8059783 0.7087121 -6.00117 -0.81159353 -2.8908696 -5.009661 2.6938934 -5.918528 -0.9290787 -0.4622361 1.474589 0.8712896 3.6485026 1.8020608 -0.19940342 1.9813861 6.7391357 8.334523 -5.1930118 2.9361837 4.6030493 0.8393486 0.44768265 -6.0080776 -5.8336763 -2.6024048 5.855615 3.6867516 -2.427739 3.8906674 -0.2147903 3.8972065 -1.1900135 2.9686074 0.34967345 5.150914 -2.4468162 1.3070755 -4.450986 2.225007 1.0129583 0.022162646 4.206089	Onosmin A is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens of the amino group is replaced by a 4-methylbenzyl group. Isolated from Onosma hispida, it exhibits inhibitory activity against lipoxygenase. It has a role as a lipoxygenase inhibitor and a plant metabolite. It is an aminobenzoic acid and a secondary amino compound. It derives from an anthranilic acid.
123826	-3.4618802 3.6954439 0.9557773 -3.1387157 0.36021385 -11.83925 1.54439 1.6714172 3.1793325 2.766232 1.0670815 -5.276549 -3.5929966 -1.3575015 0.11830645 -2.0802484 1.6245112 -4.865408 -13.575796 7.0974607 -5.44256 -11.763462 -6.235404 -5.1670384 -3.3734086 1.8925059 3.178688 2.6542783 -0.85405654 -6.536612 1.5446752 -3.1638873 2.7985747 6.8377357 7.790085 3.4152596 -3.5374844 6.849405 2.7264547 4.176331 -5.7016993 3.0597193 -1.1365882 0.9460617 -5.565671 0.4314876 -0.5851125 5.111652 -2.6131763 11.676183 5.4914227 -0.0303168 5.04958 2.506967 8.555181 -0.48800445 -0.8287957 5.6741953 -0.96077234 -3.2862196 2.9373016 -4.646026 5.092993 3.781377 -6.2845473 3.2001674 4.8964634 3.05862 -0.83946246 -1.7321688 1.5654361 4.4102597 -9.263742 0.7885646 -2.5042331 -3.5510423 -9.4268 4.278941 0.066747755 3.4194567 -8.7049265 -6.201453 -4.3918295 3.9419885 5.259705 -3.9424167 3.308112 2.9231057 6.000655 -0.42112336 -1.5772299 1.1978345 -0.44284824 6.4221234 -1.8077793 0.12757316 5.257173 0.42326307 -2.200801 -1.7600489 6.2516837 0.7291579 -8.005641 -2.2119734 3.055696 -0.9059964 -2.5717928 0.8050831 -0.0862829 4.3756843 -5.59326 0.79366255 -1.6777258 -0.02339008 6.348313 -5.393886 0.33539248 5.1042695 4.7129655 5.936139 3.5933654 0.71462166 -7.155801 -2.4851396 4.510915 -8.630344 11.537242 7.464547 -5.9710007 4.731995 3.6614933 4.4975753 -8.711181 10.579663 11.554381 0.06985487 0.3594362 -1.8009778 14.691209 5.6918564 -2.7400987 -0.47185653 1.5097837 4.83436 13.827713 -8.144987 -4.770509 10.765179 -7.4111676 1.0535089 4.4655924 1.1231201 -7.4712505 3.4489603 0.6892794 2.163062 12.312158 6.2272086 11.732597 -3.6242573 -12.108015 -0.28570828 -5.980222 -2.7201555 3.2425513 -4.6264677 16.149746 5.742353 -7.274246 0.28693303 2.7383575 6.4416046 6.200973 -0.16085716 -1.717061 -0.6654339 12.142446 9.345207 -4.4421816 -4.963875 -2.256929 -1.1195002 -7.034137 1.3161303 2.7942889 0.14101683 -0.62014806 -3.7007787 3.4710658 1.4009918 7.441417 4.613758 2.9028869 0.5934563 -1.1321918 3.792282 2.1789644 2.2284172 1.8890373 -0.31420967 -3.7498074 -2.4475777 3.0657973 7.470765 0.94361675 -1.1200955 2.1547813 0.6936129 2.107512 4.389595 2.0399182 -0.5363258 -1.8899652 -0.6013203 -0.3452938 4.741842 -4.734041 -0.7046425 4.4012985 -1.5971242 -0.91578436 3.2342193 -3.6087275 6.4655533 -6.121568 -3.0819545 -6.11997 3.2175398 -1.9992769 4.8272285 -0.8481456 2.522686 -2.8098617 -0.92336935 -0.08128503 1.6699963 5.181685 -0.64374983 -6.423729 -3.4602048 0.07975051 0.26388943 -0.28026113 -2.3803856 4.2538652 -0.9144901 0.11255545 -3.5663466 -3.4334948 -0.5026962 5.302608 3.0767274 -3.2706523 3.6967068 0.7093779 3.6631076 3.5347953 -8.2728195 -1.6383125 0.98458606 -2.4031374 -6.3512535 0.6989108 -1.1495785 1.9332789 -1.2158983 5.2594934 4.4632835 7.8744903 -3.0574496 -0.9746319 0.59954023 3.3663094 2.8016195 8.540445 5.9719105 -2.3201673 -3.8889225 2.8045459 2.362889 -3.4193273 -0.66665995 2.7392771 0.7749206 7.007227 -5.1864586 -1.1314062 -0.076745346 6.6593137 0.43575126 8.568096 -5.773037 9.78169 -2.7363944 0.92964095 -11.274281 -0.871885 -0.549169 6.1859307 3.9885056	N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine is an N(4)-glycosyl-L-asparagine having (beta-N-acetyl-D-glucosaminyl as the glycosyl component. It is a N(4)-glycosyl-L-asparagine and a glucosaminylamine. It is a tautomer of a N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine zwitterion.
2082	-0.08884418 4.630301 -0.5148202 -3.199995 2.5094066 -4.5306473 -4.4159265 0.4474324 -3.3278391 1.689406 5.416861 -5.3743277 3.1150277 5.218649 2.1977117 -2.4292638 2.0156336 0.21404788 -6.6621094 5.0996294 -3.3525693 -1.410505 -0.14771104 -6.287976 -2.136281 -0.28082576 0.6773423 5.581452 -2.680534 -4.343773 -0.91328716 -1.0111578 1.1881086 6.7779593 2.1185613 4.6676726 -0.74037373 3.6983323 2.36565 1.4293704 0.57603127 1.50482 0.3333407 -1.3881646 -1.8618697 -2.843878 5.1238427 -2.244617 0.85614467 3.447182 5.113345 -0.0668177 2.3169045 4.1916366 1.2073218 -2.1059027 1.0791413 -2.8193855 -3.0683784 -1.2520496 -2.7424982 -2.092724 0.4592131 5.1879854 -1.6774552 0.8095981 -1.4370333 1.3087873 -1.185188 1.798578 0.45818928 1.415479 -3.6007423 -0.24102135 -2.6333442 0.77882624 -4.887669 3.8664963 3.0786276 4.7781024 -1.3757262 -2.5416703 0.66942126 3.3516304 -0.52023184 -0.52019954 -1.1910818 0.053738803 4.592601 -2.5185626 -3.0612333 -0.5685987 0.19551413 3.3801713 1.6853627 1.1974205 0.7136423 -1.0764495 -1.2358309 1.1228963 -1.1166145 -1.5623715 -3.1175175 -1.2212805 1.1877017 0.18162993 1.2131475 -3.526241 -1.1257674 5.857362 -3.2303178 -3.735755 -5.856325 -0.93708456 3.0314221 -2.9439337 2.876844 1.7735858 2.3163173 4.276489 3.5720153 -1.0013039 -4.359943 -2.0977728 7.051173 -5.2428217 8.290865 2.8391135 0.06173861 3.3274379 5.254135 -0.5010125 -7.238055 5.4278765 5.311537 2.196499 -1.8444241 -1.1442685 5.081608 6.2144184 -1.9623017 -2.2359085 -0.86645055 3.5291271 7.491271 -4.329409 -2.5404956 3.971968 -5.967797 2.4423866 3.9167972 0.54378533 -8.777533 1.7490232 -1.8452643 -1.4267877 1.7481232 1.8486362 3.3590987 -7.179131 -4.2927055 -0.23947395 -4.9492874 -3.9106622 4.0438733 -4.5007577 7.54341 5.296784 -3.652979 -0.20223868 -0.67210066 -0.10643017 3.7056937 -0.0662261 3.0859485 -2.248932 5.2433095 1.9360462 -2.8817167 -0.6574775 4.917844 -1.1311245 -0.54739106 0.566775 5.0049953 -0.9017705 -5.9328184 2.1827846 -0.117101036 0.53056914 6.617894 -0.39615446 -0.71317714 -3.6036785 -3.2911057 -0.53702855 1.7888288 -1.1190206 1.1909574 -2.1041574 0.69010854 -5.7640715 1.6883099 2.9858105 -1.5922167 1.7764375 0.84688103 0.14783742 4.8057365 2.4345992 -2.2641406 5.0775933 2.8514998 1.6148415 5.1329675 3.6115947 -3.494325 2.6961133 -0.63001835 -0.59486634 1.8395407 -4.9999557 -4.747488 -0.85487884 -8.656096 1.3167005 4.3735585 -3.5871248 0.047377642 -2.3532586 1.6924493 5.53597 -1.2345924 -4.5771456 -0.97043836 2.8444178 2.338505 0.40224236 1.1886994 0.73742074 3.7125049 -2.6670132 -0.4258567 -1.5879859 -0.7340196 -2.4343815 4.4282656 -0.8968459 -2.5220437 2.5258658 3.2895064 2.571786 2.982799 -1.4646854 -2.4153259 0.5237547 3.6263087 -3.9986656 0.19325545 -4.382161 0.7514597 -2.690667 -7.0524015 1.3624825 -2.9842262 1.621808 0.0020357221 0.9396372 3.826583 1.7461382 0.7617381 -1.4747233 3.4723225 6.5549493 7.0857177 -3.8544188 3.2086763 1.3004149 1.5306306 -2.2265263 -5.2417116 -4.350809 -3.340446 4.826486 3.989946 0.27673626 3.4191368 -1.4751627 3.6338558 -2.617395 3.854949 1.3421408 6.061991 -3.327716 1.7519192 -4.237786 0.092795014 1.4621239 0.30580002 2.5556648	Albendazole is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a propylsulfanyl group at position 5. It is commonly used in the treatment of parasitic worm infestations. It has a role as a tubulin modulator, a microtubule-destabilising agent and an anthelminthic drug. It is a carbamate ester, a benzimidazolylcarbamate fungicide, an aryl sulfide and a member of benzimidazoles.
40510980	2.70043 2.5821357 1.9368117 -7.176395 0.012912925 -5.346888 -1.560487 6.1797824 -4.238104 3.0963478 3.8754117 -6.6148014 0.44643304 -4.3509536 -3.1750948 -5.6229076 -1.9485571 4.267087 -6.306927 -0.65240777 -6.2899833 -4.3234205 -1.7716436 -12.190067 -1.5680845 8.124426 1.8230622 6.952182 -4.6476526 -5.5510216 -1.5731038 -6.585722 0.6535938 5.865909 4.9718647 4.4567933 -4.0997014 13.163275 -1.8360611 9.50611 -3.436831 -8.195359 0.74704766 -1.0029234 -9.150327 0.72189564 -2.6898937 2.2622068 -2.0933895 4.58228 7.278721 2.8605251 5.925948 6.7028813 4.911326 -5.421712 2.3958273 -2.6654377 0.28539684 -1.6948808 -0.7495615 -8.558594 -0.15179628 9.006771 4.7053614 0.26770326 -0.08177886 -1.1775523 3.7908204 -2.7112646 1.0739838 -0.2628066 -4.4198084 3.531426 -3.8492496 -0.99347174 -0.974088 2.864646 0.18869114 1.2145069 -5.7433376 -4.797335 -0.6103728 4.5734677 2.2338037 -0.2155908 1.4041637 5.0517926 7.079666 -3.752262 1.0751035 7.398532 3.8492877 -0.13268821 -0.6352062 -0.8473957 1.730207 -0.7342874 3.3117955 5.8951883 4.9999714 3.0425072 -4.6731834 -1.8419287 -9.257706 4.2631354 1.3639113 -0.26261786 4.0192575 7.3820686 -3.8734446 5.5738044 -7.187874 -0.53817517 1.6795473 -0.8660909 1.1986716 1.5028274 4.7922597 8.140432 10.9727955 1.8532796 -6.7754464 -1.4495431 1.9227813 -11.469421 5.407646 8.807387 1.8796306 4.0313 9.960968 -7.0783916 -3.247153 2.6041703 5.2298 -1.3371645 4.8804154 1.5427238 13.23065 -1.479464 -5.3619065 1.2326684 0.61643267 6.1881256 9.950548 -13.061283 -4.0171533 9.353094 -5.7086306 1.6042924 2.9583325 0.14271526 -6.5160666 0.7496835 -4.4482765 3.1862018 6.614569 8.407278 11.983387 0.24399859 -10.485843 2.8271677 -4.509057 -7.2966204 6.1879253 -1.7063111 4.5398283 8.256212 -4.6333146 6.941866 2.9053 6.0952206 -0.798713 0.9869653 -1.2794975 -1.4538684 11.064224 4.4761925 -9.0614395 -11.933422 3.6399431 0.93850744 -4.391455 2.0095406 5.960419 3.2215047 -3.299143 1.7713269 4.248935 9.191345 4.4145064 11.791887 -3.0227237 -0.17507093 -4.0351014 1.6287991 1.1442355 6.9678864 4.256494 -0.25333577 -8.741979 -1.0770113 3.7087448 5.1405954 0.51087856 -7.807541 1.8228483 1.5654792 0.8719068 1.5114335 -4.0444474 -0.8848052 3.9257288 -8.150295 2.367114 -2.8573434 -8.488222 -3.1411428 7.3470845 -1.8344004 -2.219314 4.761833 -5.6622543 4.7891216 -16.113295 1.0238868 -2.2699726 0.81109786 -7.221763 5.8869114 -1.1174043 1.6780133 -6.5463862 -4.0071297 1.3540609 0.7381472 10.829802 -0.4472447 -2.4510684 2.2473266 0.98029435 -2.946393 1.2211844 -2.716134 3.6097076 1.3297235 2.6925566 -0.4566278 -3.8027785 5.430674 6.8804493 -0.7586993 -2.2273986 2.3376958 0.35176855 -1.7567103 6.3792186 -6.9494405 -5.573007 -5.374482 2.3180516 -6.290108 1.0287757 -3.4413633 3.6205585 0.70098454 -0.28150237 -6.3111696 6.9784436 -3.6339293 -6.1251035 -1.5677198 5.188921 4.9910464 0.57104194 8.6954365 -1.9331007 -4.027733 3.0859838 -4.432792 -5.5222807 -1.1587417 -2.9395194 -4.6908145 7.6312747 2.654113 1.8252939 -0.50383145 5.503799 3.823732 10.56654 2.8649664 4.8522496 0.072957225 2.1528628 -6.675845 4.8859487 -0.43984914 6.446228 5.0128145	Octadecanedioate is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of octadecanedioic acid. It is a conjugate base of an octadecanedioic acid.
5282997	1.5916197 2.070242 0.85361403 -5.0021033 1.1841613 -4.09826 -1.1076037 4.854052 -4.023154 2.5539455 3.5195587 -6.9253564 1.1335076 -3.3842587 -1.6863701 -3.423241 -0.32215154 3.3976068 -6.605864 0.03246659 -3.7530305 -4.364272 0.16827106 -10.375237 -1.0276786 5.5911183 0.9864673 6.1059556 -4.4878883 -5.048397 -0.2971052 -4.1918793 0.23186651 4.8977423 3.6155696 5.2338233 -3.5933692 11.170423 -1.0210426 7.1835012 -2.7383204 -5.34842 0.09472065 -1.4462788 -7.903319 0.33867076 -1.8031033 1.9807032 -0.75941443 4.9999967 5.10467 2.9200807 4.0304847 5.2769423 3.2196138 -4.4307194 1.2697868 -1.6175792 1.1848981 -2.0139651 -1.2332613 -8.097458 1.0702926 8.898792 3.159665 0.5643086 -0.34410945 -0.38339025 2.9156756 -1.032504 0.89128995 -0.69154096 -3.7777784 4.05066 -1.3936123 -0.74757934 -1.7708193 3.6391184 1.2093949 1.4009274 -4.8237634 -3.0347745 -0.120579526 5.672169 2.31373 -0.98021656 0.9857512 2.6511674 7.8708444 -4.238159 1.5094404 5.5538683 4.224783 0.6275166 0.4205774 -0.650633 1.4681621 -1.3313954 3.0420976 4.528883 3.6008196 2.5191176 -4.2892427 -1.40071 -6.842869 3.5945077 0.31129187 0.31457564 2.4202092 7.004273 -3.147766 3.9841254 -6.7740893 -1.2704834 0.62690675 -0.6247774 0.2619232 3.7496817 3.457819 7.254251 7.9039183 2.4128497 -5.1173663 -1.7165239 2.341953 -9.932149 5.681911 7.5385494 0.68098205 4.314463 8.412688 -4.9782066 -3.9382973 3.8150501 5.510896 -1.2602881 3.19105 2.3080418 11.5804 0.44272095 -4.69059 1.0472212 -0.51350427 4.485862 8.143267 -11.690688 -4.411869 7.5828013 -5.1807065 1.7936398 2.2697105 -0.16302675 -5.391376 1.7996308 -3.8426244 2.9282951 5.411372 7.327984 11.147204 -1.0617063 -8.820625 1.8069838 -3.9789665 -5.6786175 5.0551686 -0.48253128 5.2951283 7.2347326 -4.3750916 5.242759 2.9294324 6.39579 0.40530354 1.4147966 -1.7694211 -0.13927372 10.84261 4.654874 -8.865676 -9.550336 2.258583 0.07093395 -4.8706594 1.4240501 6.258067 3.7932613 -3.398752 0.6455204 3.1539495 6.7089148 3.265566 9.162616 -1.2811533 -0.67087555 -1.4648283 1.006254 2.1399713 5.578734 4.000341 0.30128214 -6.890701 -0.92876434 2.4945354 3.3985775 0.24390647 -5.976744 1.2849334 0.784799 0.3666477 1.5012211 -2.7959259 -0.4214565 4.3164644 -7.240127 2.246952 -1.1589055 -6.440832 -3.1053324 6.4851904 -2.422691 -2.6452699 6.288749 -5.1595325 4.612611 -13.305731 2.3281524 -3.5124397 1.7157393 -5.564162 4.7009625 0.5732315 1.4088755 -5.169154 -3.9413412 0.33047616 0.92447555 8.259764 0.16984892 -4.190618 0.6358668 -0.28144953 -1.7699287 1.3777235 -0.8137454 2.1961932 0.61739564 2.259945 -1.4887624 -3.795293 4.3591094 5.7478046 -0.40198994 -2.2869344 1.098107 0.38963068 -2.2335832 5.420254 -4.8703265 -4.7183 -4.3353233 1.3703585 -5.9127307 -0.54901123 -3.1910913 3.3719087 0.4283315 0.92459226 -5.390734 5.2300053 -3.0448875 -4.1387553 -2.3384488 3.083679 3.5225446 0.19330037 7.1046295 -4.029916 -3.1214552 3.50461 -3.1634161 -5.0032625 0.062075797 -0.78615284 -2.5092373 5.4209585 2.331082 2.1491623 -0.82615083 5.058902 3.0114362 7.6913824 1.0178965 4.283802 -0.52255356 2.1648247 -6.293221 4.8420134 -0.65055364 4.20175 5.0623317	3-oxopalmitic acid is an oxo-fatty acid comprising palmitic acid having an oxo group at the 3-position; an intermediate in fatty acid biosynthesis. It is a long-chain fatty acid and a 3-oxo fatty acid. It derives from a hexadecanoic acid.
71731823	-2.6995037 6.336721 -6.221083 -1.3207953 0.29512727 -7.460425 -11.460898 3.418215 0.52088404 2.4570353 6.135503 -11.045095 -1.3506494 15.311363 2.521229 -3.281883 6.8528314 1.7925873 -13.994494 6.3446712 -4.4160895 -0.68496364 -4.7872677 -5.131901 -2.9256036 -1.5206031 -2.2448068 8.725685 -1.6182638 -5.971666 2.6794467 0.018108994 4.2769604 7.3978744 4.4766583 2.0464473 4.2946377 1.1084936 0.8252437 -6.861411 -2.3200665 3.496253 -0.03605631 -6.671936 -3.533193 -5.261034 9.170395 -5.747784 3.7230475 1.239995 8.160235 -2.1117053 4.6450233 4.496782 -5.0335565 0.37718517 -2.8723621 -6.493074 -6.5276294 -4.8981423 -1.8027254 -0.50218654 -2.3513913 4.4032083 -2.4083042 0.87058574 1.3111778 4.0827456 -3.0997639 7.6775665 0.73526835 0.57662284 -3.5295815 -1.8601528 -3.564543 -1.9609782 -7.0783906 10.913255 12.421648 10.586977 2.3620863 -3.1326694 0.6996321 7.174864 -0.82990104 -2.3807616 3.9487042 -4.361326 14.134101 -7.451558 -6.73716 -9.425385 -0.33915013 -2.441271 -1.4189737 3.7404046 1.9462628 0.018070512 -3.9904916 2.81078 0.9472648 -7.932827 -7.346948 0.6292532 3.2757258 3.8995495 3.3575904 -2.8968308 -2.5704315 5.3993845 -4.1295285 -1.9417766 -3.1735504 -7.2177076 10.941122 -5.6496463 1.2084377 3.3558114 6.771988 8.454876 4.5249214 -4.457918 -7.0652933 1.8170801 9.467021 -7.3779016 13.598957 6.3558984 -2.2489839 5.484352 6.304916 -0.46228254 -12.305949 3.7424357 16.029524 4.997481 0.978342 -2.5810032 3.9916427 10.85654 -1.3690438 -0.4551015 2.1198974 5.124799 9.598241 -6.819229 -7.1636305 6.170761 -11.589402 0.57862854 10.016007 -6.28087 -15.84193 3.0782106 -3.8469694 -2.2655199 6.2858686 3.8053188 0.33347553 -8.698789 -1.2008849 -0.37350923 -8.68551 -1.7941374 4.9353547 -8.926661 15.775363 5.163722 -2.335146 -5.8591905 -2.321645 -0.93069303 13.308665 -3.588838 4.276952 -5.4383407 3.2858908 0.9289725 -3.3247287 4.53226 5.7023635 -0.16879259 -3.2404866 -7.578977 7.831726 -3.4617062 -8.302187 6.0632935 0.62707794 1.7582612 12.759194 -2.2847834 -1.2915306 -1.8167607 -4.863906 -3.7491293 0.21823803 -4.296923 1.166845 1.8455378 9.274556 -8.960514 2.1179576 2.0303278 1.065383 4.9063206 -0.57772285 -6.173155 8.21987 2.49603 -0.16054983 11.104114 4.7531843 6.471402 6.721442 6.7151694 1.9752636 7.2695622 -5.877886 -1.4906187 5.901561 -17.371796 -7.6341577 -5.2244034 -8.033149 -1.4216241 5.8083563 -8.861981 2.7653587 -4.8658924 2.051435 11.850733 3.7935994 -3.4149783 -1.2557797 2.211661 -1.5870552 1.8988402 2.2519805 -1.7716793 0.6613285 -13.215373 -9.204823 2.9055934 -0.40786034 -3.1693249 8.381001 0.90437514 -6.0304804 -1.5341797 5.7398252 8.663744 9.805098 0.6537797 -5.202479 2.0409153 5.941096 -8.558334 1.9393574 -9.498346 -3.260531 -4.1155906 -9.643056 3.6707447 -8.867869 -1.204953 -0.34140813 3.0187292 1.6856362 5.0769625 4.858262 -3.924199 2.3811488 12.558678 15.277858 -7.0591702 4.485877 6.2678 -3.0273135 -3.385523 -12.334861 -6.017995 -7.4961634 9.313348 4.713189 -5.2153935 0.005570665 -2.3879871 4.89788 -0.58158535 1.9618908 1.3265076 11.735752 -4.8826356 3.0438907 -10.107141 1.7132068 3.345599 0.14747901 5.9194674	Lorlatinib is a cyclic ether that is 16,17-dihydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one substituted by methyl groups at positions 2 and 10R, and by cyano, amino and fluoro groups at positions 3, 7 and 12 respectively. It is a small molecule inhibitor of ALK and ROS1 kinase developed by Pfizer for the treatment of ALK-positive non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of pyrazoles, a member of monofluorobenzenes, an aromatic ether, a nitrile, a member of benzamides, an azamacrocycle, an aminopyridine, a cyclic ether and an organic heterotetracyclic compound.
3736	-1.2622766 5.8083076 1.1243489 -14.867745 -2.3246553 -7.9963446 -0.45391732 6.749709 -5.24248 1.9194084 7.5852714 -7.7806816 -1.5080214 1.1790845 3.231239 -5.572579 2.7138824 -1.6596719 -17.515743 10.983921 -8.137472 -14.404033 -6.166528 -10.135893 -0.22875448 2.4530969 5.6359153 6.082834 -0.77713037 -9.224612 4.956191 -5.579941 -2.8135614 6.9772162 5.1744704 9.955341 -0.23459128 11.011249 -0.8244956 5.454388 -6.501638 -2.9448197 -4.760882 -6.505653 1.3205255 3.5138915 4.4121346 -2.0227432 -3.6192858 12.469731 10.566647 3.7167177 5.685003 7.7412043 3.7109845 1.1983125 6.323187 2.7950888 -3.5702868 -5.244374 0.9910762 -6.3900547 6.1485095 5.606982 -3.9362326 5.552321 6.5661116 -2.2170434 -2.5939038 5.7498183 2.9370673 1.11941 -12.021371 -0.06703833 -9.329237 -2.0868893 -4.0050116 3.4775891 9.864451 9.887116 -10.837472 -3.3844686 -2.9253795 2.8380947 9.610436 -4.6924777 4.215075 5.9836493 13.039842 1.5808107 -4.272891 1.6650088 -3.2004507 5.0646424 0.7856075 7.269744 3.3917906 1.2632337 -1.3400226 3.6747828 9.847301 -5.1158915 -8.725857 -6.542446 -3.076163 -3.0021536 -3.683099 2.1581051 -1.3052223 4.0317984 -6.4563694 -3.4984157 -9.142544 1.2764369 4.311799 -3.0902615 0.5172289 9.327717 -1.3712819 8.129153 6.5856256 -2.0030668 -6.3125567 0.16865644 4.552145 -9.179632 10.476376 8.469636 -5.7226124 4.485974 13.932759 0.5089734 -16.123156 13.63504 12.869451 1.9044048 -3.044126 -4.560897 17.698805 4.6902413 -7.6303215 -3.3366146 -5.9178023 3.5121553 13.212162 -18.519587 -1.1104745 9.243903 -7.865783 1.9232401 4.3358192 -1.0326259 -12.39314 5.4271145 -2.4796638 -2.8583128 13.671808 4.994152 4.802284 -5.973718 -9.224076 -1.0804807 -7.947334 -5.9090414 9.209831 -7.2590423 16.334425 7.7694144 -5.501713 2.973905 2.9165475 6.2408395 9.0691185 -3.3414903 -1.8454193 -1.3130001 14.286348 8.098821 -11.571595 -7.17019 4.9910383 -2.217009 -6.61335 5.624576 3.3427873 -0.40157038 -4.4667625 10.990937 0.061913136 2.6533449 5.164995 5.8919606 -0.13152248 0.056446522 -3.5933356 -4.011497 3.2893581 1.7356812 1.7347345 0.18418786 -2.426907 -9.744763 3.378857 5.414654 -2.7188785 -4.9402676 -0.082714185 3.246393 0.6602442 5.8689256 1.3362108 6.6091623 4.6087737 4.2218475 4.5022125 1.4378897 -8.893565 4.4137964 3.3741763 0.3714582 1.8441231 4.936863 -6.7290645 8.361273 -12.072298 -0.31221074 5.701528 3.2774544 0.017182078 0.092849426 2.7025454 7.78385 -5.111255 -6.557767 4.119849 0.2651601 1.4382571 0.1618124 -6.5038376 -0.9209881 3.6822476 0.6199263 -1.9127355 -5.5156574 10.84124 0.04122348 1.2380457 -0.11404501 -6.1618223 4.552148 5.281542 6.646295 6.186693 3.249299 -7.6524315 -6.667669 8.076556 -7.7185163 7.520642 -2.3442802 -0.6669493 -9.298018 5.6017103 -1.4262433 2.1936705 3.5499969 6.4804397 3.231842 8.8132715 -2.3379183 4.3316855 -0.13149196 0.87962765 5.4236145 13.322559 -0.53309333 -3.315377 -1.4528575 2.7041774 1.0372965 -9.7651415 -0.4838483 -4.895406 3.8115427 11.200235 -2.6093514 4.7462807 4.002151 6.6726556 -1.17315 9.388307 -5.89521 10.844526 -8.042426 0.08391559 -14.900181 1.5751498 4.790537 9.87775 7.53708	Iopromide is a dicarboxylic acid diamide that consists of N-methylisophthalamide bearing three iodo substituents at positions 2, 4 and 6, a methoxyacetyl substituent at position 5 and two 2,3-dihydroxypropyl groups attached to the amide nitrogens. A water soluble x-ray contrast agent for intravascular administration. It has a role as a radioopaque medium, a nephrotoxic agent, a xenobiotic and an environmental contaminant. It is an organoiodine compound and a dicarboxylic acid diamide. It derives from an isophthalamide and a glycerol.
445691	-0.100297585 2.1280768 -1.9736598 -2.7184231 0.6105784 -4.706882 -1.965973 2.4340198 -2.169748 1.8548329 1.2177194 -5.579056 -0.12124938 -3.06649 -2.6418524 -3.7835653 -0.43177196 -1.3479557 -5.2432737 1.4517616 -2.2625535 -2.5395803 -1.7371053 -2.5739496 -0.36258852 1.9965924 0.74757886 1.551219 -1.9545382 -4.0161333 -0.16434151 -1.6296186 0.7728879 3.5137393 2.1471052 0.3103239 -2.5471253 1.8875053 1.4448657 3.7911525 -1.7862445 0.20667922 -1.1857412 -1.2550591 -5.5235386 0.05709599 -2.0147035 1.7978675 -2.002218 2.3825104 1.0665255 0.45367607 0.06475989 1.6582711 0.8223769 0.020344839 1.1589943 -1.7271873 -1.0084782 -2.1750388 -0.17927739 -1.8140845 2.9220397 1.6792822 -2.9981492 2.6359637 2.424075 2.2720113 -0.9574081 1.6153865 1.5063952 2.7244296 -4.604195 -0.60730624 -2.0741124 -0.54249716 -0.89852756 0.07902835 0.7410432 4.682455 -2.9584198 -2.341454 -2.8534522 3.005927 2.6439848 -1.0955104 0.65969193 2.0774403 1.4818863 0.3398073 -1.794362 1.3140249 -1.3830465 2.0190437 -1.3034838 0.17169774 0.24264023 -1.143313 -1.4818729 0.62136436 2.3572767 1.0020194 -1.694978 -1.1993879 -0.41679537 -1.4299208 1.1544398 -0.3160804 -0.5425208 1.4051112 -1.1550384 -0.5984905 -3.2108288 0.90768653 2.1924427 -0.90067285 3.3570132 1.4302416 1.2855096 2.892058 0.93662864 -0.5155305 -2.8077137 0.274633 -0.43556148 -2.3174548 3.9055083 3.8046713 0.5230758 -0.022149254 5.3787584 -0.4963092 -1.5963148 2.8890226 2.3454282 -1.1541687 -1.2003908 1.2348125 5.61771 0.1304605 -0.058054447 -1.5207989 0.6875067 2.2552564 3.9756157 -3.5610974 -1.8271818 3.4337463 -3.3820815 0.42560452 1.5412345 0.4275502 -2.4478345 0.18693516 -0.23587751 0.6315404 3.8074598 2.3597317 2.9199846 -1.6194408 -3.8836195 -0.448211 -0.35292917 -3.0739608 1.4182205 -3.009066 4.901677 2.209937 -1.9094762 -0.23130587 -1.8606544 2.147707 1.5557549 0.29398003 0.6318899 -2.1023455 4.4568334 2.9767542 -3.260107 -5.7641177 2.1872401 -1.2775669 -2.8503494 -0.43778646 2.987555 1.5184792 -1.8497474 -0.38862038 2.7619069 2.4696333 4.579602 3.485575 0.5161301 -1.8099068 -3.0097792 1.6097867 1.7569609 2.195283 1.484103 -0.63974935 -3.544057 -2.2491994 0.48643398 1.5915104 -0.024080828 -1.3606393 1.8671385 1.8412623 2.0367794 2.0669532 0.6456298 1.1862613 -0.07221388 -1.1590348 1.6435187 1.066096 -2.150813 -0.1423068 2.2584326 0.4721821 -0.009072274 0.3293826 -2.6502905 1.7700279 -5.631251 1.1560392 -2.4062912 -1.532759 -4.2503605 2.7627306 -0.40792882 1.6661496 -4.047474 -1.6719518 1.3141564 2.8130243 4.256438 -1.25733 0.7931175 -1.0426629 1.475467 1.3845905 -0.6621971 0.11534646 -0.49159554 -2.6627953 0.053551227 0.23523705 -0.7740373 1.085807 3.4776568 -0.10105014 -2.0964546 2.511942 -0.22044109 3.171442 2.9336333 -3.1459355 0.90937585 -1.3743713 0.35434684 -3.4060297 0.019979298 -0.15371627 2.9102817 0.9425499 1.6921605 2.6834483 2.8803515 -1.2727604 -3.230454 0.39733636 2.3742297 1.3466635 1.4245992 0.11542621 -0.048980564 0.039461628 -0.5269067 -1.1136404 -2.0165725 -1.4879503 0.27041548 -1.1341058 2.4221087 -1.4663173 0.52066374 0.52004707 1.2357273 -2.2227907 4.351795 -1.1585778 1.2364026 -0.8635243 -0.32983845 -3.923857 2.2716472 1.3026347 1.2673718 3.0372808	L-glutamine amide is an amino acid amide resulting from the formal condensation of the carboxy group of L-glutamine with ammonia. It is an amino acid amide, a L-glutamine derivative and a dicarboxylic acid diamide.
5460671	0.23923168 3.504388 -1.7031466 -4.402838 0.19072744 -5.376803 -2.1112788 3.201984 -2.2284214 3.571323 2.1203606 -4.617383 0.037817214 -0.50143987 -0.094105326 -1.9425511 0.24114469 -0.17108214 -6.774822 3.5885837 -5.3755836 -6.151899 -4.4146366 -5.927119 -3.13971 3.9480827 1.5581102 3.107993 -2.6795077 -5.27902 0.41794527 -0.9736878 0.8500145 5.48345 4.936145 2.6340344 -1.3812457 5.7668805 -1.1279914 4.7586117 -3.7216268 -0.18222223 1.546255 -0.19734801 -5.0006027 -1.5068243 -0.37035114 0.6297226 -2.2699935 4.718209 4.517812 -0.120515615 2.383494 1.5645995 4.2129784 -0.063425384 1.3231483 1.5012448 -0.5319063 -1.3992281 0.19910148 -3.4058664 2.9320645 6.2520866 -2.6679282 1.3082075 1.6222898 2.3240185 -0.50477 0.6038976 0.13827951 3.7343347 -5.5064464 0.55796784 -1.4355123 -1.5367368 -2.5400047 1.277069 1.0720046 3.3824656 -6.015001 -2.8243663 0.35329437 4.736208 3.1593108 -3.514926 1.1590433 0.75945705 5.764864 -1.8151914 -1.3225706 1.5185741 -0.28615063 3.3206666 -1.0955509 0.7342365 0.22454597 -1.1790475 -0.9490112 0.836085 3.3952496 -0.23188677 -3.4980705 -1.6003791 0.6076064 0.027181849 -1.7957232 -1.1320227 -1.1825237 4.5950804 -3.568972 -0.66248673 -3.3115637 -0.17491654 2.861337 -3.7366679 2.0599575 2.9503222 2.8027766 5.1242304 2.304608 0.63415486 -4.6195846 -0.40362072 2.8507278 -6.1428146 7.7126646 3.9329681 -1.8358642 2.9982035 6.568249 0.34960333 -4.986705 4.194432 6.7671885 -0.36747783 0.8168078 0.89494705 8.818585 1.7101215 -1.0075879 -0.42622173 0.802482 4.2478824 5.2063084 -6.7858386 -3.6198733 5.916405 -6.0074797 1.7029128 1.7593555 -0.80391014 -3.5391064 2.1956325 -1.1545423 -0.41249704 6.5551357 3.9734008 4.979867 -3.0320363 -5.7909374 0.21646097 -3.4212399 -3.1684878 1.1689223 -3.6651793 7.105474 4.2098527 -3.6664026 0.13868847 -0.6678182 2.5217514 1.4751145 0.8110722 -0.45544088 -2.5025728 6.009426 5.3132133 -5.43558 -5.3998866 2.2401686 -0.6647336 -4.189664 0.48311043 4.602484 1.2166493 -2.3483107 -0.40744352 2.1228669 2.614047 5.63491 4.59019 0.91274697 -2.3769207 -1.536222 1.1359874 2.0785773 1.7498332 2.140462 -0.30238637 -2.533636 -2.8261857 2.5599492 4.6606665 -0.55305606 -1.4595653 2.3303301 1.1829292 2.3321586 3.4715805 1.1567459 1.4540374 1.4935766 -2.1833205 2.8114705 2.4588015 -3.6128125 -0.26837972 2.1696944 -0.93633026 0.26547384 0.57260656 -3.1007574 2.258187 -6.9416995 -1.1104007 -3.3197393 0.9997905 -3.0838656 3.0933118 -1.3671455 1.8929102 -2.7357755 -3.2579446 1.7121196 2.3754733 3.6577787 0.05733601 -0.08329734 -1.4583507 0.9269521 -0.6704637 -1.1642907 0.17600976 -0.1572479 -2.3497777 0.9226816 -1.2137277 -2.5370631 -0.5978318 6.257367 1.6377558 -0.6863067 3.221911 -1.2472688 1.7030714 5.457136 -5.406781 0.14799018 -0.68057686 -2.1546748 -3.1063426 -3.0104442 -1.4040674 -0.48267594 -0.4713777 3.343452 0.61827546 4.841834 -1.6661896 -2.965212 -0.17501587 2.429023 2.9114614 3.9969125 -1.7208536 -1.4084831 -1.3345095 -0.82911265 -1.9973602 -5.0556245 -1.4414858 0.47122133 0.96807134 3.9844115 -3.014707 -1.2639657 0.45690006 3.7662694 0.024111003 5.8235807 -2.128161 4.677478 -0.4240331 -1.7359798 -7.0944786 2.6282406 -0.32859746 2.6308844 3.2185295	L-pyrrolysine is a N(6)-acyl-L-lysine having (2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl as the N(6)-acyl group. It is a proteinogenic amino acid, a N(6)-acyl-L-lysine and a pyrrolysine. It is a conjugate base of a L-pyrrolysinium. It is a tautomer of a L-pyrrolysine zwitterion.
86289406	0.43590838 4.202096 -2.4640353 -5.0549536 -1.1911106 -7.451797 -4.2605257 3.5193737 -1.1736377 1.194874 7.7385902 -10.157882 1.8174837 8.881686 4.797315 -0.9779941 5.879115 2.287091 -10.976907 2.851543 -4.0456204 -8.03441 1.3525743 -7.9588566 2.3731143 1.4079058 0.42204538 10.065788 -4.1103187 -4.158429 -0.9965459 -3.1923838 3.5783594 5.632305 0.9354532 5.3211 -0.6600392 5.478071 0.4152791 0.95292014 -2.2407444 -2.7515712 -0.13387188 -8.651909 0.39356732 -0.8491302 6.500633 -3.349678 1.7765746 7.111372 5.8403277 0.8764603 3.872409 6.2293577 -0.9290708 1.6767206 -6.070663 -4.639277 -1.2864351 -1.880761 -3.5936136 -4.457881 -2.1720834 2.832274 0.5404909 -1.2370638 2.064133 2.9635248 -2.4074423 5.6030765 5.3015084 -1.0901214 -1.8919256 -0.42377782 -2.766848 -5.8105392 -6.525946 9.362066 10.428758 8.552625 -0.014887042 -5.1100955 -1.3970954 2.5296016 1.7493907 -1.9861597 -0.25761393 -2.292739 11.408544 -5.03093 -0.5338214 -1.9489775 -1.1146854 -0.5814562 0.76951647 4.056927 2.0234714 0.7567294 -4.206482 2.0257204 2.2374713 -8.264286 -9.71021 -2.0362382 2.2394736 0.9395087 -1.337214 -2.6362045 1.8953052 0.35690612 -4.605582 -1.310784 -2.8252177 -0.6199879 7.1648626 -3.257065 1.6980098 -1.2354658 4.024002 9.1294775 7.45567 0.19966584 -6.257992 -2.6843312 7.9996476 -8.3315 6.8482523 6.979379 -3.0956101 4.0906286 5.9954944 -0.808423 -10.240845 -0.59342897 12.263206 5.9350033 0.38357073 -1.9760331 8.287476 8.258606 -5.930839 -2.0114424 -3.7896059 5.185502 9.032506 -9.322163 -4.5347424 2.0470474 -7.374712 2.3231375 7.282957 -2.6019711 -16.550083 2.6112401 -4.3058777 1.9282112 8.529035 2.5872045 0.250262 -6.2037315 -4.959666 1.691321 -2.6971827 -5.113749 8.339849 -5.3367634 9.701273 5.642641 -3.1030934 -3.570175 -1.148974 3.2495546 5.7218537 -2.4310932 -0.2553383 -0.51012397 5.558416 2.8619008 -4.529005 1.428096 4.8499775 -2.0779235 -9.167192 -3.5121543 4.0240936 -2.3927433 -6.5016513 4.99628 0.037643548 4.516432 3.5347424 4.228413 0.8613697 1.1642258 -8.565851 -0.9706768 4.899608 -1.442051 -0.4408077 -1.7253597 0.5192133 -8.894134 3.489358 3.303792 -1.474821 -1.2530422 -0.20716074 -2.4123135 4.303523 2.6574671 -1.9162219 7.4350653 1.6905007 -2.1744576 4.5438595 -0.99798155 -1.7079208 2.4394302 1.1451281 -2.6535342 1.948671 -4.3965793 -5.742052 1.0514077 -10.135877 -2.0613804 5.2455726 -4.4305344 -0.06789637 -5.391304 5.8728395 8.217121 1.960799 -3.9137824 -2.264175 0.8408076 0.22433664 0.55369496 0.8350523 -2.9516287 -0.0401113 -7.0602136 -5.732218 -0.009167075 2.1761081 -2.8876204 4.070487 0.8299247 -1.9219731 1.3008032 3.727819 6.753381 2.3711174 1.5551164 -3.057162 -2.8515098 5.037649 -6.2020984 0.70957845 -7.0127115 1.7970829 -8.338405 -4.5839043 2.1916728 -5.9068437 1.6713718 1.431058 -0.3623132 3.047905 2.8385043 2.261845 -2.7131016 1.8952452 12.840813 7.76098 -0.45804852 3.5523653 3.3289142 1.9604329 -3.2181926 -11.264027 -6.110958 -5.8086076 4.064388 8.363481 -5.8328996 3.4193778 -0.40385336 8.283199 2.2271407 3.0309286 1.66414 7.446907 -2.0249178 2.7775738 -7.5257673 5.4184012 -2.0157545 4.2934823 6.257646	Norsolorinic acid anthrone(1-) is a phenolate anion obtained by deprotonation of the 2-hydroxy group of norsolorinic acid anthrone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a norsolorinic acid anthrone.
2968	0.6731918 -1.3664138 -0.04383325 -3.0605848 7.469576 -2.3431013 -0.5806249 1.8462574 -4.7042913 1.9549037 5.243116 -6.6576676 1.6947855 6.1387057 0.42978317 -3.831522 -4.750489 1.7713041 -10.921866 0.011326406 -1.070452 -5.9575553 -0.76989925 -4.9221115 -3.912847 7.480672 -1.7854481 7.624539 -2.3529541 -6.2312155 -0.033358194 -4.630399 -0.78228617 1.8339547 4.132247 6.3118315 -4.0304775 13.123054 0.39943248 5.137399 -2.1747277 -6.0117292 -3.5636628 0.014417142 -8.698747 2.3670418 2.4732037 -1.5247693 1.529716 0.19742543 4.3224726 -1.3376217 6.4223742 -1.3070977 5.6823816 -5.806567 1.290485 -0.18606746 -0.18785726 -4.3160286 0.034842648 -7.2288165 2.9698272 6.6589847 2.6894102 2.5797725 -1.157701 -0.9388174 1.541937 -6.0212398 -1.447176 -0.5019556 -2.5545108 5.1067705 2.1991997 2.5646646 -4.618929 2.3894656 1.2542257 4.455347 -3.0531237 1.1115494 -0.33016056 5.0846 0.44839716 -0.5576954 4.330984 1.2239633 7.8174486 -1.0101625 -2.6584587 3.6266956 6.3554406 -2.6881394 -1.5249267 2.1967504 2.7922065 2.101792 3.2330263 6.1521473 2.60892 2.2221637 0.54207975 1.0394758 -9.204967 3.7106028 0.24358207 -3.1897101 5.8972707 8.336573 -6.2570596 2.8107247 -8.426516 -2.447978 4.94633 6.5818214 0.26363623 4.0783544 2.3592236 5.5291724 8.977167 0.53506005 -4.5308623 1.5481353 0.90672714 -18.28125 7.4782515 10.496485 0.48904243 5.867347 6.2120037 -7.019625 -2.6021142 0.35995144 2.34094 2.3114498 4.171505 0.7834194 10.099391 -0.5913641 -6.2964554 4.1324615 2.6022153 1.978615 9.59324 -8.466913 -0.9691801 7.352107 -6.044392 -0.23951629 3.5254545 -1.7079369 -10.195135 2.6793694 -5.4165034 4.8259497 -0.021224052 6.256745 11.573178 0.12516508 -2.7319648 7.5511746 -4.3761425 -6.0677323 7.6092176 0.1015234 0.18395412 9.911624 1.0193337 6.39948 6.819555 9.641823 0.20762767 4.5206685 0.4155108 1.0521013 14.199843 1.589884 -9.479304 -8.769755 2.1193383 2.392414 -4.225597 -8.05858 6.480759 2.6189826 -8.113904 2.9556353 0.46150225 5.417782 7.9122434 10.240756 -2.2976182 -2.998867 1.1847385 -0.04096634 -2.143897 6.2521763 4.3641624 1.7808083 -3.2695477 -1.1959901 0.41387174 -2.4993196 4.418357 -2.7484639 0.8163148 -1.7887415 2.5269954 -0.035953104 -3.7856712 0.32173622 1.3857677 -4.647687 -2.4822683 1.0953859 -2.8044682 3.5250459 6.2398973 -3.4464967 -1.3671982 4.8619876 -3.0801713 -0.5027989 -9.733194 -2.520404 -4.6561985 -1.1431662 0.3259527 4.068853 4.5480776 3.002217 -3.1347942 -4.4739804 3.5226624 0.5355141 5.784057 -0.28171796 -5.0391827 0.5575849 -3.0828335 -0.6754563 3.197371 -1.9648328 1.7916076 2.4091136 0.16800742 0.31711495 -1.3335357 3.8696244 -0.13555375 5.290613 1.4376911 2.0771077 0.25925073 -1.5631367 2.953831 -2.4441457 -4.5048547 -5.3010173 3.1412177 -4.130328 -1.9025723 -4.931555 7.279921 1.3990692 2.2007468 -6.49856 5.274491 -0.2078835 -5.282819 -1.7070249 3.275575 4.1841497 1.6049869 5.390368 -1.567323 -0.693445 3.682642 -6.6543303 -2.2691007 -2.2830522 -2.7145019 0.47829574 3.6572595 3.0721765 4.1857862 0.6799354 2.0082183 2.2162614 7.1257405 4.636441 3.5853076 -1.8865813 4.5519114 -6.943275 -0.9055283 5.8992434 4.039603 3.5620167	Decamethonium is a quaternary ammonium ion that is a depolarising muscle relaxant whose structure comprises a decane-1,10-diamine core in which each amino group carries three methyl substituents. It has a role as a muscle relaxant and a nicotinic acetylcholine receptor agonist. It derives from a hydride of a decane.
23640048	-7.8952546 11.811159 -2.0863066 3.195583 3.030915 -51.098743 1.6322677 4.8017225 21.651648 10.565975 8.545023 -14.318751 -19.261189 15.151509 20.91448 -14.019983 3.4622352 -14.989251 -48.848667 28.306412 -25.337856 -28.362635 -16.083347 -13.33011 -13.659041 -0.47172314 2.819564 14.803763 -11.220327 -7.652828 -4.021866 -1.2960635 3.2077127 26.950012 24.409178 9.59028 -11.010403 24.036888 -0.011090659 -3.7123334 -17.44495 10.320642 4.3083954 8.991362 -11.866032 -2.8540237 8.097105 0.7576121 -9.053509 42.185253 13.995851 4.9391303 26.608345 12.878817 20.444654 12.228205 -19.421526 19.04511 -10.631844 -8.842864 16.140959 -14.229054 -1.6732975 9.731683 -23.818638 2.9945924 11.247671 10.886313 5.5827146 -7.7502613 8.8576 -0.3274609 -13.22709 5.2511716 -4.173456 -20.551355 -37.892864 30.052723 12.595299 20.309568 -8.191598 -17.794735 -8.072401 11.608317 8.335218 -9.600314 -2.179471 10.213429 19.830477 -4.201475 -0.6369048 -3.660508 -11.243377 11.980743 -3.0472806 -7.452423 29.182192 -7.1445017 -3.3981545 -0.08120225 0.5064818 0.21827132 -32.25213 4.986629 17.987524 5.478113 -10.49592 -7.489649 5.212133 6.53215 -32.96185 11.704029 9.606966 -7.2711596 22.7601 -11.465773 -2.7241638 14.312405 13.447828 29.482883 24.781305 5.739727 -25.48095 -23.750275 21.95805 -30.473639 38.457798 7.749575 -20.764826 16.395544 5.698453 2.787462 -17.233 33.587036 34.943512 6.430272 19.851013 -12.710505 24.97802 25.703516 -19.642546 -4.136122 4.3102612 3.7916317 49.408806 -12.295899 -19.692602 29.778982 -16.28131 -0.43753764 22.695753 -6.288289 -1.770815 -3.7976007 0.92388004 13.570659 34.292744 9.335224 31.786455 -4.125559 -29.589983 1.6977909 -22.589533 10.850534 10.056832 -9.184716 50.087463 10.114182 -29.163029 -8.204805 24.239285 20.603695 20.790655 -2.3423774 -6.5084496 6.766292 32.025547 31.143904 -5.820553 -4.6948853 -16.360296 19.513788 -22.316408 1.7122241 6.702487 4.655338 3.273875 -10.192051 12.406842 0.537572 17.54816 16.097357 15.64241 19.19487 0.16023006 0.95102936 17.248795 2.6652696 -0.30448028 -0.3732005 -9.221463 -20.398373 21.854906 32.458397 11.738983 7.2349944 -2.2149215 4.1765523 4.892846 24.383858 -5.80523 -4.106737 -15.701651 -4.8865876 0.20402871 13.871026 -3.1686304 -9.368339 0.7136793 -14.23437 -14.335026 -3.8881125 -13.845636 19.235443 -6.222527 -26.393202 -15.123574 17.309914 11.902622 12.225656 1.572285 20.256073 5.8003197 6.308437 -3.5810874 2.6830773 24.34377 0.039122425 -33.320072 -13.755745 -5.5754137 -6.6175046 -4.717552 1.0406691 6.1786103 2.9770627 16.928848 -19.950686 -11.325086 -9.439033 4.8996687 12.384544 -6.774063 11.106534 -0.8676175 11.973128 4.1536403 -28.958748 -6.890779 6.624015 -8.272354 -12.715265 10.027524 1.0406079 -1.0435219 -18.79212 10.475671 13.874102 12.679917 5.375381 3.8538022 -3.7438884 1.0915338 16.655277 34.402653 17.235382 -1.4406953 -14.89803 20.723553 3.9294212 -10.145118 -7.0329356 2.9348605 13.951336 32.573147 -26.725542 0.801452 -7.74323 31.11311 8.967323 23.371561 -23.379 37.448364 -6.9054923 1.8904599 -27.26121 -6.654173 -10.59597 25.232113 9.633529	HP_dp04_0001 is a heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S. It is a heparin tetrasaccharide, an amino tetrasaccharide and an oligosaccharide sulfate.
3338044	0.5886937 2.937219 -2.463951 -2.4514468 1.313121 -3.1045592 -4.643844 2.952598 -1.2122843 1.8952591 2.7681127 -6.888711 0.68891466 3.0061023 -0.2655078 -3.7214572 2.1831672 -0.29291847 -6.766425 1.8805805 -1.5579379 -1.1624601 -2.035732 -3.061964 -0.87435055 -0.084594816 -0.047240175 2.690288 -2.5036986 -4.290513 0.67549264 -0.045137126 0.9168478 4.340115 2.26683 1.5028884 0.028547913 1.7135873 1.5006623 0.5835058 -1.9132277 0.067890935 -1.0702274 -1.9615978 -4.1047482 0.66955125 2.0808804 -1.6099442 0.9495454 1.3399982 2.1915176 -0.5183668 0.9640696 2.1875768 -0.9622432 -0.5412549 -0.011054188 -3.5534 -3.367579 -3.1118124 -0.020684749 -2.1148205 1.2923042 2.8522315 -1.3835225 1.5898371 0.3039514 1.5222838 -1.7236532 3.606657 1.9554273 -0.718951 -4.8262687 -1.0931681 -1.8705189 -0.19180746 -2.0310903 2.5023484 3.951356 5.371544 -0.7947345 -2.233913 -1.6173518 4.0964637 -0.20438847 0.10209897 1.1047196 0.5176058 3.7788153 -2.658908 -2.8200686 -0.013713792 0.6485868 -0.5627912 -0.9040976 1.3535866 0.9110193 -0.95290977 -0.003636403 1.3353003 2.1505585 -1.567029 -3.5166814 0.6469843 -0.7265351 0.7812659 3.658708 -0.6844043 -1.4827075 1.9688064 -0.9495791 0.13968554 -3.4475904 -2.2260063 4.759176 -1.7177732 2.69341 2.3257847 2.6034367 4.1647606 2.4368305 -1.9630449 -2.9564276 1.1395769 1.2270381 -2.822447 5.8994837 2.8031802 0.43429813 2.3757098 5.176098 -0.3455775 -4.5251184 3.5052323 5.8373523 0.5951932 0.687156 0.88552576 4.9680104 3.921863 -0.4408973 -1.1133368 -0.34501418 0.8625148 4.021478 -3.2971845 -2.7899065 4.4748588 -4.934587 1.0658524 3.6791582 -0.7113014 -5.9314923 -0.07875335 -2.529919 -0.820724 3.4721363 3.104724 2.5409024 -3.0947318 -2.6153443 -0.2591679 -3.773582 -2.3760126 3.3493266 -4.576151 6.2977467 3.4051955 -1.375171 -0.58451486 -0.014642805 1.3517227 4.691309 0.5638442 0.99633265 -0.8105991 2.884428 1.8280174 -1.7477949 -1.9704225 2.5121586 -1.4010508 -1.082176 -2.9990118 3.874929 -1.1383021 -2.1992004 1.7863976 1.2864391 1.5113188 5.525135 1.6526281 -0.7769939 -0.1797832 -2.3079214 0.182026 -1.1761271 -0.7840421 1.5346618 0.085591525 0.5224745 -3.7975643 -0.08547641 0.9028115 -1.1428467 1.2390335 1.5935577 -0.33162802 3.5843704 2.183502 -1.31212 3.6696908 2.8092477 2.7459896 1.9011997 2.594785 0.43455333 2.187396 -1.2727883 -0.105277896 0.4039914 -5.238735 -3.8721807 0.9498654 -5.460613 0.40980622 0.9255806 -5.410285 -0.6409645 -1.7720791 0.4058596 3.006845 -1.5183448 -2.152788 0.71297795 2.6094034 2.908234 -0.7669735 1.8665862 0.8803989 1.2557288 -2.2908182 -1.7857616 1.2189193 -0.43558127 -2.1179225 3.077002 1.0496988 -0.4881994 0.80776733 2.8452735 1.2565595 1.6073859 1.1125298 -1.1826056 1.8085608 2.1296978 -3.803727 0.9542664 -4.350959 1.4971602 -2.6996853 -3.492104 0.42376947 0.30522814 1.6228117 -0.010269336 2.7574964 1.937367 2.3496678 0.11790507 -1.1965415 2.913514 3.4635162 3.3851156 -2.5593705 1.121047 0.94949216 -0.9533216 -1.18076 -2.1552017 -1.9389586 -1.4972583 0.9617466 2.2196784 -1.2661207 2.7760134 -1.0565028 0.31822437 -2.406219 3.1150417 -0.15733756 3.2745688 -2.0927968 1.2312701 -4.4183745 0.9652315 2.8117578 -0.123016894 1.6654348	4-amino-1-methyl-3-propylpyrazole-5-carboxamide is a multi-substituted pyrazolecarboxamide used in the industrial synthesis of sildenafil. It is a member of pyrazoles and a monocarboxylic acid amide.
439284	0.374035 6.554131 1.521242 0.93162614 0.9434308 -11.618281 2.109424 1.5816574 6.4653826 2.7840414 0.83135915 -3.8927057 -4.123914 4.880079 1.9915787 -0.877584 2.953341 -2.9202724 -13.418498 6.7862115 -3.854919 -8.414718 -6.9888434 -2.4058647 -6.2464976 1.8730276 0.5366066 3.327301 0.34396526 -3.0727851 0.10324292 0.5688666 2.4459028 4.674295 9.255879 0.649202 -1.152284 5.1011333 0.75217986 -0.8207494 -6.5293274 2.6817868 -1.7671492 -0.65136313 -3.8015516 1.108996 1.2458279 1.8376845 -0.95240754 7.881184 4.878669 -1.3213869 4.730124 1.3076736 8.279274 -0.47981822 -2.2782836 3.424578 -3.1109304 -2.3163033 2.9138618 -4.450902 2.1580768 5.12221 -2.7432966 0.373842 1.3301102 2.093914 0.4027886 -3.1401763 0.8143544 3.2182257 -5.776185 3.1925259 1.5478832 -1.7372448 -7.9781733 5.864573 -0.64248884 0.9801642 -2.6239138 -4.2564955 -2.5346944 0.5724884 0.23410645 -0.539918 6.495501 1.3979105 4.1730914 -2.0619082 -1.1548004 -1.0201777 0.9458264 0.6852564 -1.2179008 -1.3269506 6.85055 0.50462836 1.4872571 -1.7433488 5.284239 1.3634526 -7.752325 -0.78969204 3.7232804 0.56206506 0.91237044 1.4721591 2.4965122 2.8449442 -4.4732957 1.5926387 1.735568 -0.9076597 7.254557 -4.266277 -2.082971 0.9651449 5.299434 3.6197436 5.3962116 1.0791019 -9.1791935 -1.3530624 2.4267895 -8.460651 8.129828 5.108768 -5.62046 5.2066817 0.795137 2.977639 -6.1168647 7.391432 12.35574 1.3730589 5.3919764 -1.2045414 8.147568 6.7643156 -2.264238 0.4834075 1.5326232 2.3973496 11.42322 -3.8948524 -4.0631037 8.847694 -7.013585 2.0030313 6.487517 1.6554879 -7.273048 0.9589234 -0.71927893 4.2554717 9.881483 5.853266 9.610014 -3.173616 -7.94151 1.2292722 -6.1667566 -0.4288532 2.4941418 -2.506143 14.862263 2.907821 -5.389377 -0.9700133 4.7580194 6.399101 5.2299423 -1.6831033 -1.6875368 0.59913343 7.5768857 5.0759726 0.7684159 1.1426759 -5.199592 0.4925983 -5.193949 -0.65340275 2.1553998 -1.4008865 3.3716831 -4.8211446 0.912837 -1.738974 3.823916 3.9067507 2.2442462 1.6445416 0.09986094 5.027246 1.8373882 0.27028048 -1.5239267 -0.009713784 -1.6279811 -1.5650973 4.3784676 5.7699037 3.5345824 0.9249504 -1.0866299 0.34783998 1.5532987 5.5176563 2.2849772 -0.29217717 -4.0319705 -0.95058167 -2.495 3.6843238 -1.478083 2.1013389 4.8830113 -3.2120454 -2.7842212 -2.3231807 -0.2704558 5.31058 -1.766916 -6.2341723 -4.90764 0.8543897 2.0090437 0.30707702 0.8496034 2.1327794 0.600335 2.4935548 -2.6463144 -0.43755135 6.2584963 -1.1675632 -5.496307 -3.1676428 -2.2006805 -1.0527619 -1.4308224 -0.3240217 5.617332 0.6106516 -0.61613834 -3.7737308 0.028980136 -1.5876343 1.8690119 1.7039354 -2.9351208 2.813404 3.179783 5.145931 -0.8183949 -8.303907 -3.6634698 2.3151236 -3.94697 -2.4574738 1.0418516 0.24421903 1.7757206 -2.1694787 4.566552 0.49943787 3.0848963 -1.0890447 0.48211554 1.853771 1.6229519 -2.7964542 7.8716364 8.349963 -0.84796417 -6.026287 2.6453378 2.8295999 2.4948137 -3.249238 -1.192183 -0.5776258 4.1025853 -5.8517036 -1.4684172 -2.9750733 5.1730204 1.0775435 1.5721195 -4.425498 7.6211944 -1.1322099 1.5462381 -6.045852 -2.1690738 -0.42953452 4.3667855 3.2198749	Alpha-D-glucose 6-phosphate is a D-glucopyranose 6-phosphate where alpha-D-glucose is the sugar component. It has a role as a mouse metabolite. It derives from an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 6-phosphate(2-).
5280541	2.8559165 3.3561468 1.1040547 -4.622353 0.56861854 -2.9838476 -3.0776925 4.0222864 -5.973403 4.023045 6.3212056 -6.0663137 2.539076 -0.69456244 -0.52505636 -3.636489 1.057994 4.85732 -7.5569105 -0.46429288 -2.8592625 -2.4191685 0.32730895 -8.829378 -2.850937 4.799591 1.2877662 7.5136576 -4.253 -4.1171165 0.45020756 -3.2155497 -1.2680897 4.0161443 7.2263007 5.4342604 -2.7241688 8.526295 -0.83784556 4.7587204 -0.31947035 -7.190333 -0.4309232 -1.2628253 -6.1037292 1.5701294 -1.2463721 1.3819143 -0.7259553 3.0726037 5.242301 3.4014637 4.193226 3.8475106 1.687533 -5.003261 -0.7172935 -1.1179531 1.3092424 -2.3623047 -0.7621186 -6.662804 -0.59816104 8.891571 4.455848 1.1370237 -0.32653016 -0.53698474 3.3021824 -4.2942934 1.2702459 -2.4600358 -3.1929116 3.6359963 -1.2942747 0.7965841 -1.1599126 5.217148 1.6334171 1.7731545 -4.5686316 -0.69765025 0.90400225 6.5254426 1.0688685 -0.34861425 0.48689562 0.32551658 8.408234 -4.761858 2.4116063 5.0729756 5.15256 -1.347232 -0.10562905 -0.8544256 0.34237388 -0.2159385 3.3808675 5.0784707 3.7280476 2.634958 -3.6864195 -0.24658483 -6.4044824 4.93603 1.1057858 1.1768715 3.6459801 5.7058916 -3.8940413 3.9961033 -6.902216 -2.4772022 -0.026435705 -0.45880577 -2.3147326 4.1805277 4.729392 7.427096 9.161662 2.0904448 -1.7678543 -0.26990876 3.799083 -12.0314 5.466634 7.385604 0.105283864 4.7290497 8.020845 -5.6829777 -2.8788836 2.8326466 4.322793 -2.6884673 3.5428507 1.1839656 8.935198 0.8219086 -4.130092 1.1723329 0.9186134 3.342371 7.0996304 -10.757901 -4.3407636 7.711922 -5.6846166 -0.5905094 0.9704698 -0.6277528 -5.0807343 2.0269668 -2.553857 1.5134597 2.1458926 6.556817 10.563067 -0.3343209 -7.1373167 3.767806 -2.652215 -4.9022446 6.6707325 1.6289585 2.5885956 7.9561987 -2.956468 4.4696226 2.2958128 7.4807796 -1.4743896 1.2864103 -2.2405632 0.6638535 9.104829 2.3832147 -8.043506 -8.060605 1.1014478 1.2446257 -3.6915777 0.100946784 4.741344 2.878334 -2.4665954 -0.23139632 3.1936111 5.6189227 1.4969244 9.1470175 -1.0655587 -0.74412304 0.8948444 2.3679888 1.8492296 3.9892957 4.6735897 2.1227949 -3.4075332 -0.020948704 1.9876859 1.3087913 1.2489243 -5.1260166 0.7007296 -0.779855 1.0721325 -0.5488502 -3.5870636 0.59131485 5.3923516 -7.1443048 1.291321 -2.9546251 -3.0067685 -2.6917155 5.4780655 -3.1354716 -2.65603 5.7158036 -4.17574 2.7769198 -11.908542 2.8243449 -4.1087737 -1.1468489 -4.1916785 5.340429 0.3461978 1.4590054 -2.352066 -2.9013722 0.6973228 -0.39783695 6.5156083 -1.443333 -3.4857073 -1.2366787 -2.402911 -2.7428756 2.4546301 -1.9854558 1.0629361 4.198992 1.0231895 -0.87291795 -3.2867615 6.9506607 4.116286 -0.6253853 -0.11852631 1.6246293 1.5159262 -3.1477485 5.1138787 -4.584105 -5.5260453 -3.771748 1.4488755 -4.267916 -1.6743699 -3.8163807 2.6811273 0.86851436 2.650524 -4.4951134 6.0769563 -1.2751938 -4.011436 -3.7984622 0.4425176 1.891667 -1.354709 8.202035 -2.0961218 -0.85764617 6.0258045 -3.7035823 -5.7761755 0.886186 -3.7870917 -0.9130251 5.992017 4.05131 1.4814186 -0.9070582 4.83423 5.810375 5.0301547 2.1831782 3.3109484 0.51526964 2.4132516 -2.9990687 3.3669147 0.3397729 2.6467133 3.2747028	Trans-hexadec-2-enal is a hexadecenal containing a double bond at position 2 (the trans-stereoisomer). It is a trans-2,3-unsaturated fatty aldehyde, a n-alk-2-enal and a hexadecenal.
52925988	7.7182403 17.87124 4.1690288 -13.303481 0.21839073 -14.4325485 -9.141796 9.273463 -13.141532 11.495706 21.230957 -14.636018 7.568441 -1.9240458 -0.59919506 -8.098959 5.6241302 13.476239 -25.664255 4.359132 -7.7068577 -6.1117654 -0.117612615 -22.378979 -10.601283 11.778294 1.4646391 21.782742 -12.927453 -14.431915 0.9013078 -10.33373 -5.3299694 11.905526 23.672434 14.102587 -4.705385 24.806448 -1.4681878 12.252585 -1.6418916 -15.844573 -5.324376 -8.561477 -22.05064 4.0752788 -1.6217664 6.343828 -5.3234725 10.7674 19.232672 10.045313 13.541257 12.658635 10.451171 -14.14772 -0.6272707 -0.7681661 -1.8396578 -10.087828 -1.7057083 -22.104969 3.076761 29.091722 5.917472 4.0772176 4.121948 -2.3741739 12.610166 -9.594639 4.9461813 -0.42155778 -13.7186775 8.720085 -4.7111163 5.185081 -8.609259 17.042402 7.1556053 7.656991 -12.476128 -1.5900667 2.6961532 18.57763 4.2523623 -1.8823396 4.1302133 6.4695125 25.690182 -16.799929 3.964948 8.185767 15.63664 -3.24404 -4.1176944 -1.2769964 5.7464447 -1.8133808 9.572514 10.853255 12.647627 7.7570076 -12.1837435 -3.4840808 -19.028938 8.401822 2.1121178 -0.18808399 7.984502 18.366386 -10.099332 3.7284358 -22.452272 -5.991334 1.1145464 3.553802 -11.323306 11.43842 15.05644 18.537466 26.998367 3.6418037 -6.395734 -0.37022018 15.580353 -37.19692 21.652802 28.964912 -4.0177374 20.334085 23.913044 -13.253339 -11.172738 10.338803 21.064196 -7.0521607 7.811811 4.3741684 29.363989 6.975708 -9.568229 0.4079606 2.1536896 10.212479 24.847708 -34.645535 -8.895797 25.55758 -19.924282 1.3183261 4.560523 -0.99238443 -21.030643 5.0203347 -7.630576 8.134057 10.08775 23.508429 33.06752 -6.717632 -25.173155 8.101589 -10.258371 -13.70676 17.875063 -1.2917817 14.524583 21.026688 -12.072153 13.54209 7.5021944 18.058268 -0.4043473 4.299412 -4.041623 0.34822685 32.045063 9.54845 -19.280754 -19.440426 2.2784004 3.2875676 -11.513982 1.4507521 17.161102 9.13191 -4.8406973 -1.5306097 11.182486 14.896959 5.500844 27.908792 1.2575915 -5.0638423 1.9843483 7.5924 9.869136 11.395635 8.960169 3.783679 -12.094753 0.16339639 7.8609357 5.43417 7.3401723 -10.572346 2.785269 -4.3655014 4.9752746 1.8489794 -8.622916 1.7376308 11.542505 -18.422531 3.779678 -3.3817377 -5.807498 -7.865893 21.673412 -7.1859365 -9.763022 16.92762 -14.002693 11.327418 -38.56212 6.9261394 -16.3563 -0.24885464 -12.2846985 12.924271 8.109831 8.062707 -8.452153 -12.8873625 4.4871264 1.6636176 26.026464 -4.3359003 -14.570395 -7.632042 -2.5932748 -2.761405 5.828043 -6.239198 4.4829125 6.0913744 -1.3548489 -2.9779673 -7.574054 21.888649 16.619093 1.0362992 -2.4226532 2.4948335 6.1912885 -7.0329514 17.309023 -15.505188 -14.584204 -8.340045 7.130204 -12.468916 -3.9809277 -9.574341 11.973608 0.5862399 8.887169 -9.1618 17.38735 -8.767277 -11.091862 -4.29875 3.7551272 3.2219772 3.6981153 28.332478 -6.2442417 -7.438007 15.649817 -8.433252 -11.334909 3.7031362 -9.035415 -0.08219278 18.830818 10.680754 5.026339 -9.563811 14.674575 11.987143 16.579586 1.6947861 14.067611 -4.145718 9.960913 -9.636627 6.0989122 1.8458663 5.929246 9.124889	1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and arachidonoyl respectively. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-).
440321	-1.309302 2.4686263 -1.3861521 -4.758725 -1.0928667 -6.13582 1.0180314 3.0248082 -1.7041416 0.6662734 2.1419451 -6.0753317 -0.17115705 -1.969399 -1.6049156 -2.5759804 -1.0902181 -1.0219476 -5.8668456 2.994395 -4.1162443 -5.1979294 -2.5169308 -5.112234 -1.8380303 1.5049348 2.205591 1.8509436 -2.4503138 -5.051118 0.13034552 -2.0098069 1.86802 4.5856104 2.6351995 4.1724563 -1.611359 3.7199492 1.130184 5.750592 -1.5158664 0.5589968 -1.1431148 -0.9514022 -6.0438533 0.916049 -1.1020957 2.565104 -2.2743888 4.749698 3.5057604 1.2086854 0.3161707 3.3073454 4.4811006 -0.31385893 1.325441 1.2035372 0.3955395 -1.8525743 -0.36715224 -3.839767 4.5675445 4.93872 -4.4583178 4.248356 3.3452108 1.6081226 0.38779122 1.1301345 1.8894666 2.9543476 -5.155548 0.48837084 -3.1263216 -0.7409822 -3.4391 0.79880834 0.43227857 3.5249903 -6.2477283 -3.1235197 -1.1509652 3.902317 3.5466118 -3.664105 -0.21821499 3.0408053 4.022765 0.47119665 -0.589062 0.6325882 -0.04332459 3.6273475 -0.67142105 1.0730697 1.2901065 -1.5557231 -2.431894 0.830471 2.7794755 1.6253266 -3.412652 -3.3499331 -1.5486544 -1.2628073 -2.8414235 0.8044153 -0.6037142 3.2201512 -3.1230528 -1.5763958 -4.2164674 0.41013873 0.5237813 -2.3786216 1.7271335 3.9799995 2.6620352 5.0286007 1.4736991 1.1666142 -3.6392367 -1.2575662 1.437077 -3.7176044 6.679182 7.1033115 -2.302626 0.6534864 5.752502 1.6336546 -4.737077 4.38279 4.9108644 -0.8119231 -1.4273181 0.24181752 10.580105 -0.4322423 -1.3673493 -0.5751635 0.9944475 4.5798707 7.286015 -8.082265 -2.7088184 4.1359572 -3.5222397 0.88137317 1.0876536 -0.97913677 -4.6789055 2.4463694 0.3839677 1.0357782 6.1203995 3.2681918 5.2430463 -0.96805227 -6.5098405 0.61975163 -2.059823 -3.9863954 0.83092785 -4.278597 7.499274 3.6061165 -3.683851 0.7371862 0.068886414 4.0937986 1.9303062 0.9085484 -0.8136306 -2.043929 9.96938 6.5452805 -6.4676824 -8.015435 3.322585 -2.3052785 -5.1487713 2.1730385 4.169392 3.4921494 -2.465498 -0.089168616 3.3851435 3.127721 4.884226 5.0939126 2.1611652 -3.4682 -1.3425006 1.2983382 1.9090558 2.3189402 1.649258 -1.4315524 -4.997089 -1.0716401 1.0257046 3.0628138 -0.40055007 -2.0341556 3.4961562 1.0723288 3.045581 2.7530465 0.65464693 0.50976866 0.07181759 -1.5935991 2.580639 1.6075624 -4.697156 -0.74467605 4.631626 0.07840334 -1.2632464 3.4425063 -4.2548428 3.249593 -7.5645595 0.74393433 -3.4921043 2.7346404 -4.532627 4.286517 0.00876312 2.6285994 -5.1072116 -2.3812609 1.5469724 1.4001124 2.9517643 -0.27741683 -2.3276892 -0.68045217 1.3130102 0.6313188 -0.3106313 -0.62954855 1.0278664 -2.9474003 -0.69946057 -1.5046072 -3.430523 1.1256126 4.887723 2.0128365 -1.0063827 3.2013817 -2.0616403 0.05985108 4.821953 -3.564962 0.92211163 0.14982736 0.0690247 -4.6137743 -0.52750957 -0.627496 1.2266648 0.7558508 3.4180863 1.3459467 4.272925 -3.3392994 -2.1848142 -0.09732997 2.6346056 3.9565117 4.2870092 0.590227 -1.6253294 -0.39874524 -0.507244 -1.1618402 -5.0772266 0.21420366 1.3685684 0.869465 4.8811917 -1.7117994 0.754536 0.6958735 3.352396 0.0834265 7.561368 -2.4117594 4.1344147 -2.7824552 -1.7107308 -5.80138 0.8311169 -0.27231333 4.3301125 2.4021645	N-acetyl-LL-2,6-diaminopimelic acid is an amino dicarboxylic acid. It derives from a LL-2,6-diaminopimelic acid. It is a conjugate acid of a N-acetyl-LL-2,6-diaminopimelate(1-) and a N-acetyl-LL-2,6-diaminopimelate(2-).
91859286	-3.3782046 9.003948 5.365927 -0.33170962 1.1108851 -25.42624 2.8154416 -0.84819645 15.45432 5.366735 -0.9987725 -6.769689 -11.627401 8.014476 6.046392 -2.9716833 6.519952 -10.879989 -29.993946 13.9002495 -6.893421 -19.416313 -13.971499 -6.664462 -11.474095 3.187942 3.4263465 7.227292 2.1638873 -7.9391375 2.6807628 -2.0154104 4.4088764 11.198294 21.130718 0.65026724 -6.1973653 12.446878 3.5395896 0.4179417 -14.198508 5.0080028 -2.0797164 1.8272612 -4.177796 0.48275688 -0.7798534 8.5398855 -1.5238715 26.271612 9.003042 -3.582232 12.423176 1.5314543 19.237253 0.38725948 -4.7269244 12.057488 -4.1310983 -2.7228749 5.840467 -9.368538 1.5947088 6.7084217 -7.7930436 -0.015222073 5.4379506 5.2346077 -1.6461512 -9.944103 1.6426109 6.0703273 -12.345161 5.513618 0.5797429 -7.847579 -20.646639 14.047772 -1.6183972 2.6088707 -11.281609 -9.709088 -6.7601194 3.4897342 6.4829226 -2.6379187 11.864305 3.3905933 9.778668 -4.4399633 -1.5154767 -0.74163103 -0.14332548 4.555501 -1.8274853 -5.7626967 11.5161085 3.9037216 -0.24630652 -4.5976844 11.663539 -0.68028116 -17.413656 -0.7694575 11.684587 4.974271 -1.1210829 2.607461 2.6469784 5.851186 -9.244238 7.4226685 5.1094294 -2.975022 18.194342 -12.13079 -5.4046936 6.521183 13.030293 9.94379 11.788286 3.6337833 -14.743358 -4.9457936 7.6500726 -24.009033 19.745205 10.325375 -15.596883 10.634182 -0.13913983 6.0221257 -15.0780115 19.750042 26.946947 5.446705 6.905393 -4.0075974 19.731466 16.955719 -9.737084 0.25156915 4.987086 5.3743067 27.88809 -9.403197 -10.181239 20.068684 -15.832391 2.7659144 11.69046 4.785335 -12.474125 5.0855894 -0.02938144 7.554549 22.838284 12.224643 24.607899 -5.8406243 -22.872034 1.501156 -10.823303 -1.3619893 7.4627156 -3.439642 35.13739 9.552129 -13.006109 0.07958076 10.114422 13.9606085 10.627422 -3.137255 -3.694422 1.337164 16.745968 15.7678795 -3.8606458 -1.6728168 -13.267672 2.6065028 -12.812602 0.25469357 1.8054115 -4.589011 4.2632256 -10.624171 3.6955712 -1.6607089 9.065587 6.681091 3.1857839 8.01862 1.1015054 9.811494 2.2003353 1.8127184 2.684463 2.523518 0.6437388 -2.0770762 6.7381644 16.179682 6.375932 -1.4854947 -2.8390384 0.4526981 -0.38497072 9.937105 3.132254 -2.8122113 -9.588507 -4.571886 -6.574162 10.725505 -3.2950535 0.46388108 6.6835485 -8.169266 -2.6617262 -1.2771401 -1.2457339 12.15839 -4.942345 -12.155211 -12.187092 3.441174 5.7171974 5.412005 0.48984557 2.8246903 3.2684896 2.4516623 -3.3768036 1.5500904 13.874314 -0.7299576 -16.94214 -7.776946 -4.601937 -2.4676201 -1.4848163 -2.5791008 10.932325 3.0399103 1.7972952 -9.004242 -3.2135127 -2.4950337 4.314994 4.5241456 -7.9857345 7.3830314 8.565901 11.090894 0.09942214 -18.462202 -8.657503 4.5258384 -9.023318 -7.8240223 3.2131672 -1.0046694 2.3559644 -5.1434875 9.414593 6.3586454 11.924393 -2.280637 0.96544415 1.3836347 1.5661479 1.1663307 18.879856 18.494148 -1.6546211 -8.55145 9.303061 8.265414 0.8641905 -3.8250422 2.731569 -0.18639527 12.355228 -11.248756 -7.202732 -5.3270526 15.041203 4.737292 6.119922 -7.7113986 22.25008 -1.7690585 5.572569 -18.60182 -2.865808 -4.610438 10.4208355 5.347424	Beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-D-GlcpNAc is an aminotrisaccharide that is 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been glycosylated by a beta-D-galactopyranosyl group and a beta-D-glucopyranosyl group, respectively. It is an amino sugar, an amino trisaccharide, a member of acetamides, a beta-D-glucoside and a beta-D-galactoside. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc and a beta-D-Glcp-(1->6)-D-GlcpNAc.
49852378	-2.430557 13.512525 -1.0747383 -10.995215 6.9422154 -20.198595 -3.8957193 9.464908 -3.1013207 7.8696337 1.9445848 -15.365003 -3.9340754 -7.822559 -3.5885491 -8.258066 -0.07206692 -4.2650948 -26.602713 13.36972 -14.359883 -19.75522 -12.296487 -17.832443 -6.32184 11.158765 6.7557125 8.965774 -6.8308024 -14.257275 1.7639247 -7.582847 2.0308564 16.885138 15.451726 6.1838913 -10.503419 18.272873 0.26278818 12.121042 -10.722391 -0.9272298 -4.213917 -0.23378983 -18.637827 -2.2034276 -4.7955008 9.417814 -5.7692127 20.71257 8.661434 2.2406497 8.415036 6.255618 11.500291 -4.309203 5.7772255 4.9554954 -2.940758 -10.88073 0.80504143 -9.570386 14.910385 12.481335 -8.184266 5.2727685 9.986158 7.3840957 -3.0594964 1.8030574 1.6099309 10.881013 -18.73329 2.581326 -6.353192 -4.7708707 -12.274424 9.281232 3.338637 13.829934 -19.32063 -11.0259905 -6.9983325 13.307884 11.245153 -8.521817 6.30753 7.6912065 18.524076 -3.1106448 -5.3450727 3.1460557 -3.0457752 10.792681 -4.436956 0.91798425 4.161178 -2.749912 -2.0246317 3.9624875 13.242533 4.7509875 -12.273333 -4.5666428 4.1332874 -2.0209732 -1.2696197 0.25540313 -1.3222485 14.062011 -12.74973 -0.7889593 -10.877524 1.3971914 14.595482 -10.757293 2.711131 8.44756 7.4519744 15.352149 10.45742 0.47660667 -19.129992 -2.0129287 5.9685473 -19.256514 25.106358 16.837204 -7.4031105 10.404027 18.813044 -0.9943438 -11.039342 20.318106 20.887735 -4.5331306 -2.1885679 0.052161384 30.248962 5.951854 -4.6450963 -4.0137196 3.7352455 13.368618 24.38768 -20.739876 -8.672388 23.746778 -18.97971 4.3169236 10.988886 2.664551 -11.470176 6.314243 -5.058917 5.4295163 26.941689 15.634841 21.65315 -9.165848 -21.7962 -1.5571487 -13.911721 -9.687916 9.818808 -11.13517 29.29803 12.312174 -11.83081 0.8406838 -1.310495 11.237898 9.868476 -0.82828397 -1.6786346 -5.4335136 23.647978 17.927557 -17.393438 -20.060095 3.0321364 -3.4158056 -12.5067 -0.88203907 14.024908 4.867663 -0.9897736 -3.783192 12.054624 9.021552 18.814934 16.860481 -0.137499 -0.6943596 -7.4542465 7.090903 5.4368553 7.9991045 5.898706 -2.8304553 -9.53363 -9.540828 9.823946 15.25736 2.4200282 -5.5950193 3.3325238 3.5586438 5.1667066 9.37304 2.85169 1.8491362 1.2229674 -5.2361684 2.0104692 9.345971 -11.59379 -2.2679882 8.034468 -2.168458 0.37396595 3.454382 -7.412424 11.507287 -24.304144 -4.4244514 -11.854018 3.2658775 -7.839759 9.820347 -3.7566764 7.0236983 -10.975533 -7.1280036 4.484764 6.772445 18.368073 -0.50551784 -5.9073114 -2.7641914 3.0856 0.43854508 1.1991831 -2.7006052 9.644882 -4.988853 0.5319272 -7.515037 -6.5704017 2.51161 17.071661 5.013289 -5.135551 7.8264704 -1.5144452 5.0347357 12.413584 -19.805517 -1.3846548 -1.5816027 -1.5157828 -14.649014 -1.041158 -3.0063467 9.566842 -1.2879266 10.171683 8.254533 16.78726 -5.048175 -6.884281 2.887791 6.902504 3.7298234 18.136211 5.736994 -3.4839816 -9.164773 3.2758794 -0.5130043 -7.470459 -5.9833813 2.3532841 0.5660913 17.070776 -8.058355 -1.0900462 3.4217534 10.931946 -4.793659 19.574636 -9.41854 15.833775 -4.739667 1.3503773 -26.021887 4.774754 1.5571436 8.1626425 10.065818	Streptothricin D acid is the streptothricin acid obtained by hydrolysis of the lactam group of streptothricin D. It is a conjugate base of a streptothricin D acid (pH 7.3).
673160	-0.52481556 3.6165411 -0.80855477 -2.774829 -1.669894 -4.442324 -3.848563 0.83726084 -2.9980624 1.6765063 7.001973 -6.3089614 2.2352285 5.302908 2.244599 -1.9835854 1.9571614 -0.25835812 -8.038964 3.774209 -3.392206 -1.797224 -0.024987683 -4.5262446 -3.292266 -1.6765028 -0.051294215 8.141168 -2.367116 -3.5466878 1.3801222 -2.2611668 -0.092615664 3.707849 3.5681393 4.025668 1.0561633 2.6548688 0.07183626 0.9929471 -1.2276533 1.8191772 -0.4303757 -4.372053 -0.71361053 -2.53381 4.8979588 -2.7023687 1.0270959 2.6499999 6.1625113 -0.28736252 1.6785698 2.0665057 1.0211256 -0.4544639 -1.5667679 -2.4690416 -2.1502357 -0.47750288 -2.3428874 -2.1317325 -1.1175042 5.256258 -1.1374525 1.9268172 2.0160346 0.030682877 1.7168242 0.018102765 0.5001673 1.7461872 -3.2428927 0.9313031 -2.5897994 -0.63698876 -5.696088 5.8915734 4.132686 6.4215407 -0.87352985 -1.280648 0.0418109 1.5082674 0.29012692 -2.5963457 -1.3690253 -1.1132399 7.2508254 -2.1457806 -2.884121 -2.084197 0.26077873 1.0324122 0.64099467 1.9041127 2.4485695 0.13433973 -2.0092812 0.0060528256 0.2035405 -3.720746 -3.0175724 -1.5288657 -1.0158217 0.9452632 -0.5837646 -4.6856637 0.5506569 2.3609142 -2.0691726 -3.135893 -5.071409 -0.769644 2.2800848 -0.6423869 1.3326904 2.5799859 0.9279078 3.1864698 2.6143253 -0.11389547 -1.8121682 -0.9706093 4.092454 -7.303052 6.515595 4.918236 -0.44855618 0.56269336 4.519502 -0.52994305 -6.7447977 2.2508798 3.3655686 2.8407404 -1.1752167 -1.5807062 3.622765 3.768788 -2.6904733 -0.10881998 -2.890182 1.675532 5.892439 -7.4239497 -1.3465564 1.5738742 -2.7242415 1.0538875 2.6875207 -1.6525077 -8.408349 1.8193283 0.66756976 0.47935507 1.9348192 0.95157444 3.3376691 -4.1951413 -3.9969165 1.1685114 -1.6505542 -2.9395108 3.4469602 -1.6916242 5.450038 5.2113495 -3.6160674 -1.5442511 0.42044985 3.6165183 2.2572472 0.91267556 0.36211717 -2.6171758 3.6695302 2.563721 -4.493782 -3.0683012 3.5455134 0.16482724 -4.134644 -0.54230535 1.9168458 -0.35270336 -4.8155355 2.4412973 -0.15365025 1.8099047 2.8593915 1.4732897 1.6200451 -1.4004656 -0.5133474 -1.561725 2.7543762 -0.30800706 0.5255082 0.9021515 -0.64829457 -2.7246993 1.4876955 3.4600592 -0.33611476 0.7074074 0.21263316 -0.20051104 3.924841 2.6381304 -1.6339403 1.1148732 1.3465534 -1.4598107 2.2340436 1.0878754 -0.7542094 1.1723579 1.6137149 -0.22918561 1.0196764 -2.0898647 -5.8984594 -0.34452125 -6.0463896 0.83919173 2.3019557 0.12280768 -1.1308522 0.01756294 2.6974006 6.453675 -0.33635396 -3.639827 0.32386386 0.9272797 0.2805164 -0.85181564 -0.96189475 -1.0491257 -0.5956163 -0.17586364 1.6028423 -0.8149858 0.5363779 -0.8058244 0.5421182 0.5980916 -3.4194727 1.7713952 1.0496356 2.9913757 3.0848427 -0.8829574 -2.791511 -1.2191198 1.1601114 -2.2284195 0.81116974 -1.5927498 0.3405525 -2.3921485 -3.6037567 -0.24655364 -2.6316452 1.5653052 -0.5668604 0.55050814 1.6680186 1.9381039 1.2218498 -3.9413445 1.0905863 4.119999 6.108158 -2.5531487 2.626682 2.920492 2.2856336 -1.2987232 -6.987957 -3.2676692 -4.694801 5.0598154 4.389966 -0.770522 2.9432976 -1.7065555 3.4519665 0.8946183 2.6616902 2.3710542 5.1022105 -3.1609893 0.94129354 -3.7404208 -1.5160369 0.20663011 0.39020437 3.171155	Ethyl vanillin isobutyrate is a member of the class of benzaldehydes that is benzaldehyde substituted by an ethoxy group at position 3 and by a (2-methylpropanoyl)oxy group at position 4. It has a role as a flavouring agent. It is an aromatic ether, a member of benzaldehydes and a carboxylic ester.
2526	-0.29043946 5.028102 1.832671 -2.3882217 -0.10967013 -5.2676806 1.0015644 1.712751 0.7790209 1.4309366 3.1813853 -2.627033 -2.1195927 1.4475689 -0.42813426 -0.143558 0.5292629 -0.26651293 -6.5827913 3.9583976 -3.575327 -3.1017258 -3.6045501 -1.8966719 -2.4603078 0.84472513 0.0587765 2.2686145 -0.42890215 -1.4621329 0.55594033 -0.9994291 -0.37984225 1.6202005 4.4266706 2.1635804 -0.6962894 3.6251976 -0.3934632 -0.40890354 -2.4459996 -0.11748582 -1.6964868 -2.448998 -3.3949742 0.3216411 0.92125666 1.6188053 -1.2845701 3.1541936 3.274777 0.05862931 1.7801797 0.8086107 3.1012735 -1.1726652 0.5726298 1.2502787 -2.58083 -2.8175383 0.45507938 -2.920647 3.6768885 4.687103 -0.928689 1.0974648 1.2344958 0.18190837 1.562167 0.52824837 -0.7222415 2.928716 -3.1807733 1.2925118 -0.75586444 0.018142518 -2.8120468 3.2420032 -0.007992566 1.2836637 -1.6400616 -1.6597531 -0.9394073 0.4428118 0.5492336 -0.48603475 3.9323454 2.4068928 5.0186534 -0.70499086 -0.61858475 -1.1828183 0.20039463 -0.4522906 -0.5158936 1.0911124 2.623719 0.38461548 1.337516 0.26528805 3.8225605 1.6520946 -3.3120337 -1.911752 -1.4417484 -1.4030889 -0.28343526 1.9386941 1.7380713 2.5540762 -2.881338 -1.4904835 -1.0043889 -0.8749832 3.0491989 -1.1646006 -1.9486902 0.24336433 1.5663699 1.5765574 3.0346034 1.5201364 -6.705016 0.14488459 0.5881392 -3.2167883 4.1338058 4.5563564 -1.2352749 2.3742871 1.8556727 1.5260676 -3.289999 3.6386585 5.6935635 -0.1298104 2.5710118 0.32738596 7.0291348 1.7689695 -2.0693817 0.34890386 0.8207794 2.5674224 6.138666 -5.1687493 -1.6384828 5.789255 -3.6743903 2.0314252 3.272686 1.1760587 -4.979712 0.33819884 -0.71679455 2.4323459 4.8865285 4.562736 5.55371 -1.7596221 -2.7787397 -0.32071483 -3.786457 -1.3606001 1.3145877 -1.7172805 6.826753 0.068543494 -2.7065122 1.4853222 2.702001 3.3753302 2.4152827 -1.514341 -1.7194445 -0.676479 6.5595474 3.192099 -0.7674815 -1.7034705 -1.6190414 -0.8639798 -2.5077882 0.6216029 2.2812989 0.49324918 2.3141432 -0.37503254 1.5724976 -0.022994027 2.6388993 4.2237973 1.1795509 -0.6342219 -0.65277 2.2098558 2.6969323 0.6276408 -1.1700726 -0.4528881 -1.9824827 -0.78024805 3.7801793 3.3961074 2.569924 0.26044583 -0.80517364 0.35961235 1.1616137 3.562085 0.56980735 0.17103459 -1.3283623 -0.78923106 -1.1216806 1.235382 -1.701449 2.1520925 5.1302752 -0.7972293 -1.902255 -0.36100024 -0.28045583 4.2354474 -2.9568555 -2.2655733 -2.0286996 2.1445885 -1.3051935 0.35272405 0.9973005 2.1149156 -1.6430877 0.11267954 -0.46355486 -1.3475603 3.2458105 -0.3480845 -3.1345198 -1.113267 0.23897007 -0.20311618 0.41853023 -1.3214445 4.4617863 0.19125742 -2.4283803 -1.1115798 0.26832423 0.45602718 2.0419056 0.84702456 -0.2875868 0.19635235 1.5327346 -0.8652998 0.48899233 -4.07579 -0.7275634 1.7474859 -1.3061023 -2.1342165 1.6033757 0.35889813 2.6074748 -1.0770543 2.0515766 -0.78883386 1.4500709 -2.754013 -0.19420232 1.5907066 0.53304183 -2.6474445 4.854996 5.4325633 -0.93333876 -4.469635 0.45358858 0.4590747 1.1814123 -1.3707808 -1.8637421 -0.5456596 3.301363 -2.7303112 0.37176836 -0.65876454 2.2431533 -0.3120218 2.0177174 -2.4910855 3.2427464 -2.5043302 0.34888798 -3.9984114 -2.266458 0.8869209 3.0232668 2.7097075	Glycerol 2-phosphate is a glycerol monophosphate having the phosphate group at the 2-position. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a glycerol 2-phosphate(2-).
154269	-0.051035848 3.473677 -0.37802535 -2.903329 -1.3260372 -5.2711897 -1.9701977 3.2586517 -1.1948454 1.7565757 3.0252857 -2.0909874 -0.106176026 0.7513164 0.7405273 -2.076164 0.42025578 0.39414334 -2.6685867 2.1348982 -3.6179347 -2.8427057 -1.2464073 -4.714113 1.0142692 -0.33772174 0.16553411 3.2703943 -1.3690457 -4.1347733 -2.0089154 -3.693573 1.6587112 2.1868253 0.28389084 3.0816252 1.7886558 1.5754554 0.45130503 3.6177406 -2.7560625 2.3525 1.6646504 -1.715129 -0.6261102 -0.339423 3.4844122 -1.8608904 -3.033338 0.8219545 6.1519957 0.07031515 2.337301 3.2730947 1.3311875 -1.2462609 -1.2404084 -4.1354284 -2.4156075 1.270225 0.9093213 -0.5496817 -1.4636927 -0.83860976 -1.5136467 2.4923236 0.7077175 -0.39649722 -0.19840318 1.0336347 1.1496974 1.3466668 -1.9041145 -0.8713645 -3.4856293 -1.388686 -3.6561477 -0.09882583 1.7974876 2.9400344 0.1896718 -4.323544 0.25504076 -1.1163735 -0.47840393 -1.3849131 -0.7824621 1.2582133 0.8368768 0.912197 -1.5953119 -1.6342818 -1.0390851 2.343418 -0.6957208 0.5839189 1.8899847 -1.2199509 -4.4780493 -1.3811499 -0.37407008 -2.5771809 -2.8257349 -1.8907688 0.56574607 -0.61972547 -0.7700521 -3.818843 0.16128884 1.3997759 -0.37550333 -2.1972435 -2.6005383 -0.9339786 4.3470874 -1.0242852 3.9903424 0.098532125 1.2578077 2.0892873 1.5987202 -2.9140763 -2.2071793 -1.6584896 3.1126873 -1.9782574 3.388829 3.5057464 0.9148003 0.5920669 3.2852154 1.915965 -5.080899 2.044346 2.3122733 2.4041147 -0.64944565 -2.5663552 2.6421072 2.1469922 -0.121746935 -0.9430119 -0.59839034 1.9301337 4.874869 -3.0969567 0.2715422 1.8700597 -1.3834108 1.1028681 3.0491853 -1.9044815 -4.8341103 -0.74286294 0.8315103 -0.5917641 2.6568954 -1.0120077 0.49178672 -2.49134 -1.9813482 -0.13749757 -0.6580022 -1.7015517 2.3662736 -4.5609255 5.331109 1.6017435 -4.2694216 -0.569867 0.36128527 -1.2055051 3.1516204 0.82309115 1.3091705 -1.6327679 2.0488627 1.7659252 -0.20310801 -1.289986 5.1734424 0.23085618 -3.3680785 -0.12548319 -0.045828283 -1.2484236 -4.762209 2.0027444 -0.4183474 1.1806803 5.51402 -0.19893464 -0.23937404 0.21931966 -4.8238087 -1.1093895 3.0186534 0.80239844 -0.8892474 -1.8619945 -3.181669 -4.8539734 0.11611556 3.9404655 0.2223237 0.7913965 3.0141428 -0.5312122 4.1445174 3.082285 -1.583113 2.367154 1.1308876 0.34499475 3.5228016 0.3694964 -3.3444533 -0.35897332 0.97392136 -0.9851638 2.0498762 -2.4620743 -5.039555 -0.5675962 -4.3143992 0.28108674 3.2238545 -0.35101983 -0.7510801 -1.4908297 0.65166974 5.0486364 -0.79770625 -1.6908711 -0.1849196 -0.023555756 -0.30140737 -1.4448421 0.6072476 0.06047245 1.555991 -1.7858642 -2.1827083 0.07000376 -0.48988765 -3.2091331 3.299222 2.8137789 -2.6100843 0.7323874 3.2522569 3.5093274 1.2389644 -0.16563062 -2.8227787 0.9529984 2.3494108 -1.4414797 1.2182612 -4.0101433 -0.029505536 -1.2773038 -1.9301515 0.42103356 -3.5446706 -0.24927476 -1.8343769 1.3504167 1.6240586 0.78600186 0.87147796 0.4482599 3.0205455 6.1045904 4.625914 -2.7469294 3.0262182 1.9154596 -1.5113875 0.5844629 -3.469253 -2.9734826 -1.8262029 1.9893014 1.5599434 -1.8889544 2.428178 -0.65416944 1.0781026 -0.9290625 4.257069 1.6199565 3.1093402 -1.863896 0.54511535 -2.9058223 0.47561407 -0.21539527 2.1622438 3.657804	Terephthalate(2-) is a phthalate that is the dianion obtained by the deprotonation of the carboxy groups of terephthalic acid. It is a conjugate base of a terephthalate(1-).
443993	-0.21492387 5.2064967 -0.33122277 -3.650281 -0.8822359 -7.6329255 1.5564845 4.0310025 0.0364471 1.9273119 3.274954 -4.671128 -0.25625142 -1.0748682 -0.90046334 -2.7033494 1.4909225 -0.040669426 -7.06528 4.230291 -4.1843004 -5.7463255 -4.2125287 -4.232167 -3.530367 1.0584749 2.219987 3.6145756 -2.6223161 -4.5443916 -0.75559133 -1.8335239 1.6553241 4.577739 4.019604 3.8595579 -0.47697446 4.9232445 0.9001726 4.1139603 -2.4452577 1.7721124 -1.5646982 -2.1713972 -7.267385 0.72364324 0.44896954 2.0725453 -2.0824823 3.8113494 5.479778 0.43656325 2.0440726 4.089746 6.2490253 -1.0780463 0.69432163 0.5366573 -1.5431093 -2.3874 0.68523717 -3.972798 4.256907 5.7142887 -3.622304 3.7909622 2.2861192 0.7539202 3.0608153 0.9942885 1.3987514 3.871199 -7.166961 2.067221 -1.6714535 -0.8937559 -5.952543 1.5541472 0.6708111 2.8780398 -4.6225038 -3.8658824 -2.218416 2.710205 1.9919391 -2.4741867 2.0075753 3.1723986 4.9965544 -0.9034448 -0.6839386 0.970794 1.4991369 3.1932583 -1.6173474 0.4351043 4.7197146 -2.1559496 0.19082117 -0.024108589 3.9158747 1.9158438 -5.1749454 -3.5644965 -2.715711 -1.5227345 -2.1499507 -0.88081545 1.4589764 5.863004 -4.302663 -1.656658 -3.7818396 1.0517998 1.4630821 -1.3481106 0.6233664 2.4858012 2.3131206 4.2339005 3.5226984 0.95568573 -5.800755 -0.9171993 2.2471044 -5.5088816 8.210846 7.5009475 -1.3224834 4.0653915 5.4128017 1.9308145 -6.1580105 6.011623 7.0723076 -0.7163984 1.8027182 0.21373817 11.304608 2.337567 -1.2493149 -0.534859 -0.36345792 4.8748546 8.112752 -9.34269 -2.1295648 5.978214 -5.070257 1.647079 2.7611547 0.2496657 -6.9822774 1.1280586 -0.25842687 1.8694837 7.385719 5.1230106 8.378075 -2.3183215 -8.12386 1.1953328 -4.981283 -3.7115545 1.4502282 -4.327936 8.878404 3.8455296 -5.8512726 1.0893276 2.3024678 5.525049 2.8505573 0.95390874 -1.3415648 -2.1468103 10.401408 6.688159 -3.8476744 -5.5973053 1.8254585 -1.7981519 -4.7899218 2.2650464 4.285887 2.4090285 -1.5147341 0.32243007 2.1769707 2.1878636 4.9367046 6.494063 3.271021 -2.893469 -1.5044142 1.3858237 3.9537299 2.3079035 -0.55467236 -0.82736653 -6.158572 -1.8854916 3.4712763 4.7637024 0.56904143 -0.9741012 2.5915883 2.3812575 3.398321 5.173459 0.40126896 0.19527444 0.26334757 -2.4181323 2.1295466 1.3639854 -4.924502 -0.024466075 6.482242 0.4236552 -2.1648653 2.8757126 -4.297013 4.230525 -6.4556947 -0.46357414 -2.4954236 3.5784395 -4.126473 2.3130352 0.8269073 2.4108758 -5.239406 -1.7360854 0.18871027 1.2805815 4.4510074 -1.5094588 -3.598713 -0.7553711 1.5054969 1.2079386 -0.37606114 -1.5731126 2.5784526 -2.8575642 -1.0890402 -1.2365994 -1.6844381 0.9535973 4.6595883 1.2752429 -1.1806281 1.7169509 -0.83786774 0.52460027 3.4623888 -4.1337404 -0.12365847 -0.23439382 0.31383258 -4.960557 -0.25458756 -0.92978203 2.0139601 -0.13788451 2.1457167 -0.07742092 3.2352479 -4.333348 -1.6420953 1.1068839 4.1103163 1.3193688 4.722371 3.149385 -2.4691339 -3.5749803 -0.27685308 -0.121301286 -2.613183 -0.14418727 -0.7478603 0.032473072 3.9110236 -2.315154 1.8329897 -1.120772 3.116336 -0.30153245 6.7458725 -3.0870512 4.0857186 -2.5269206 -0.55248946 -5.13074 -0.12188917 0.33866343 5.003995 3.290595	N-acetyl-L-2-aminoadipic acid 6-phosphate is an aminoacyl phosphate consisting of N-acetyl-L-2-aminoadipic acid having the phosphate group located at the 6-position. It derives from a L-2-aminoadipic acid. It is a conjugate acid of a N-acetyl-L-2-aminoadipate 6-phosphate(3-).
53478060	4.1783323 8.455705 4.5560074 -12.915711 1.8562758 -8.723007 -6.0393953 9.114233 -9.1805105 6.3847 10.829761 -12.739427 3.063029 -5.9055815 -3.2093558 -6.9822545 -0.35043302 10.640955 -16.162296 -1.1318449 -7.8302646 -4.524483 1.6361463 -21.11856 -4.1788855 11.415422 0.740146 15.087379 -10.148468 -9.694315 2.1369998 -9.385146 -3.1343577 9.268969 13.068332 9.712401 -8.416244 23.261068 -2.6838977 11.95637 -3.8549879 -14.815072 -1.5767452 -5.67265 -17.049665 -0.15265554 -4.479358 7.0620303 -2.1442962 11.842375 12.671508 6.9378123 10.145593 9.223584 7.8067904 -12.475015 2.5666094 -2.258164 0.15459555 -5.3781962 -3.4019678 -18.176647 1.355554 21.60921 9.443664 1.7392877 -0.034211338 -2.4887013 7.9481173 -3.7337873 -0.34334975 -2.122258 -8.4805155 9.93845 -4.3442583 0.8337598 -3.217998 11.431447 3.221183 3.1287875 -11.655205 -2.516509 0.55056894 12.339555 4.359356 -0.052931987 5.9361353 6.30952 21.41981 -11.566912 5.104419 10.234437 10.18809 -1.8461102 0.8588391 -2.1293845 3.8016195 -0.34336334 9.718097 11.449696 9.324115 7.0590796 -8.899073 -1.6652766 -16.157269 8.603094 2.963125 1.5465673 5.9536943 15.536656 -7.391869 8.450376 -14.643474 -3.5265265 1.6044978 0.040965527 -4.691561 7.3527007 10.654317 15.329492 20.06959 5.6062417 -9.448735 -1.6163726 7.6967773 -26.501486 13.098724 19.67633 2.1975706 12.422501 19.479277 -11.7077055 -7.240754 8.272626 13.397758 -4.0004916 6.961834 5.7074666 23.36501 1.3666962 -12.264852 1.8507489 0.396287 7.840719 19.18044 -26.889679 -8.423799 18.744638 -14.746358 2.5866082 4.8761697 0.34691387 -12.64226 4.7232604 -8.562258 6.3326283 10.317425 18.327696 26.797482 -2.5458152 -19.01984 3.9801784 -9.471298 -12.914242 13.008473 1.5705416 11.071216 16.395798 -9.3392725 13.566398 8.252295 14.934275 -2.8713136 2.708795 -4.7143054 -0.91199243 23.847815 9.263255 -21.085773 -21.185919 2.2068734 2.237059 -8.573738 3.0991535 12.112481 7.6944714 -3.712341 1.803407 9.054094 14.81243 3.6983056 22.974195 -3.770073 -0.92743814 -0.37255934 2.0675342 4.0393896 12.272356 8.819459 3.6548629 -11.516088 -1.2203732 6.203185 6.571724 3.6329958 -12.510697 1.6140015 0.30762488 0.4129945 2.3375862 -8.426045 -1.0095705 9.420472 -16.33718 0.6696956 -1.8488426 -10.900669 -4.4741926 16.626682 -5.934648 -6.0650945 11.900062 -10.152655 9.697855 -31.599539 4.925728 -9.258813 1.5304325 -11.381006 11.759211 2.7383246 4.0228987 -9.202697 -9.794909 2.388751 1.9922003 20.968534 -0.05698582 -9.243152 0.23560916 -2.064527 -4.6367426 5.9523907 -4.496481 5.2289586 5.7859187 3.7634482 -3.6411405 -6.9516344 14.463367 11.163478 -1.868028 -2.9533486 1.7289945 4.0607195 -6.0685325 11.557094 -13.030539 -11.464286 -7.057678 3.456494 -10.582132 -0.64285153 -7.5685186 10.364819 -0.21218653 1.0517048 -10.272667 13.312028 -6.2427344 -9.069374 -6.60186 2.7365196 4.824062 2.103666 21.255405 -7.3027997 -8.03092 12.906575 -7.1719685 -9.591702 -0.2645373 -5.693732 -3.9037633 15.106665 8.353684 3.3767045 -4.630334 11.50652 9.986051 14.598076 4.382325 11.504774 -1.0336982 7.492343 -12.610309 9.339388 -1.0390499 6.685862 9.242412	1-[(11Z)-octadecenoyl]-2-hexadecanoyl-sn-glycerol is a diacylglycerol 34:1 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and hexadecanoyl respectively. It is a diacylglycerol 34:1 and a 1,2-diacyl-sn-glycerol. It derives from a cis-vaccenic acid and a hexadecanoic acid.
20414	1.9237348 -4.8393345 0.3619665 -1.5600296 -7.3366294 2.1016965 1.2457577 2.4895532 -0.7990856 5.258709 4.148665 -1.1630726 2.9229612 5.595425 0.8712201 -2.5689528 9.73361 -0.40396407 -6.627005 -0.856904 -4.625026 -2.6558418 0.8086515 -6.42856 -6.6520033 -3.3772256 2.8323183 10.822333 -4.5705733 -1.6963263 1.2831761 1.1343441 1.2903186 8.56086 4.4779167 4.5381055 5.031413 -0.3400269 -3.3915174 2.2727795 1.4138602 -0.3889135 0.043734968 -5.713558 -2.5276263 -0.7115959 6.0460744 -1.5020614 1.061827 4.8170705 3.2724159 0.05297064 4.43337 0.3230598 2.47722 6.469281 2.0160306 -2.4054098 0.5049846 -3.1662931 4.0916367 -6.325495 4.1682825 8.53676 -0.00987611 -2.766893 4.6428375 1.0512958 2.0723317 1.2678735 -3.1751516 4.0074053 -6.9167075 4.4654274 1.7762777 1.6975502 -4.1210804 1.4027274 3.659354 1.2753012 -1.7516538 4.90085 2.171096 5.504511 1.2361232 -3.3957531 4.132328 0.027062565 7.142211 -1.7858473 -1.8191252 -2.1560655 3.496703 2.6058867 1.0110414 6.176187 3.3109374 6.2505426 3.3699615 3.3462029 0.64137423 1.2507496 3.9183912 0.8778652 -2.3458617 -0.1890172 -5.1268444 4.232519 2.67033 7.3438582 -5.51464 -5.328793 -7.953615 -5.4288054 -5.186304 1.4172047 -0.14310023 0.66285175 0.67708194 4.35901 -0.48561078 0.7037172 2.3617604 -0.23800033 -3.025591 -5.656326 5.0530467 4.4231243 0.70607203 7.83363 4.7355647 -4.454331 -4.7358108 0.56209373 -1.0266354 -0.86944395 -1.4178087 6.441205 5.867309 1.0259632 -8.712512 -2.9171367 0.43016627 2.8922825 5.8914523 -11.738456 -3.9841752 3.7538543 -5.5884256 1.8001548 -2.0618334 -5.072469 -8.227587 7.10662 -0.11366993 -0.75939256 -3.4482315 4.0221453 4.8098745 -1.9600803 0.85308206 2.4680037 -3.9682257 -5.0937467 -4.539131 3.210324 4.440133 7.6129966 -2.8186853 -2.0614336 4.1799726 7.503049 -2.0180986 0.85384023 0.46824798 -5.061247 6.3766937 7.385301 -4.464156 -0.82812595 5.856789 -3.2870746 0.12368392 2.2242868 1.3263725 -1.3341987 -1.8601024 2.8017242 0.26557142 2.2013443 0.5124872 2.7786016 0.40050325 -3.9226863 7.693881 3.0077002 -1.811869 -4.6438813 1.914303 2.8745258 -0.37577295 -0.13999623 2.126583 0.73390496 -5.941903 1.6035022 -1.914223 -2.6734352 2.406328 -1.064074 4.567268 1.2836857 -1.584173 1.4322672 0.64886594 3.9369104 -1.3874347 4.1059194 3.487935 3.997117 2.3751354 -2.677508 -1.4044092 -0.19315702 -7.389798 -2.0707798 -1.2114594 1.5642159 1.444878 1.5177141 2.5526702 4.4176116 -0.19976647 -1.0547374 2.3277483 0.17695245 1.6711037 0.49239206 1.391287 -4.0687666 0.5948192 4.8230395 4.4210224 -3.1390069 0.98579407 4.3370814 0.75768024 -1.1102116 -3.8260908 0.078311324 1.1320095 7.0554733 5.2534137 2.0257938 -3.5730486 -1.3775427 -1.1016072 -2.214796 0.6902321 2.5614562 -0.58558714 4.8346195 -3.994323 -3.8837032 0.079159915 0.029578462 3.2878149 -0.2757051 3.9061391 0.0020169616 0.7923857 -4.0924177 0.14637022 1.8119606 4.028899 -4.6962175 -3.8873334 4.09061 0.3490583 -1.4768034 -7.6400375 0.5640136 -8.479239 1.1996169 4.1690483 -0.46547112 -4.968687 -1.5755343 5.5233874 5.067171 6.7767196 2.3344548 8.403698 -5.565857 -2.8774314 -8.353967 -0.43159598 8.16675 0.19869007 -0.33832455	2,2,4,4,6,8,8-heptamethylnonane is a branched alkane that is nonane carrying seven methyl substituents at positions 2, 2, 4, 4, 6, 8 and 8.
71581224	2.9432843 8.397254 3.348841 -16.809814 2.3349457 -13.295109 -4.68771 11.495842 -10.983708 5.502721 10.465595 -20.734278 -0.33170083 -5.4844265 -4.63593 -7.071766 -6.3102684 7.4250646 -19.41654 -0.00096612424 -15.222856 -9.593489 -1.4928567 -26.917337 -5.7746754 16.014635 3.228746 15.939666 -11.373282 -11.305258 4.1658254 -10.804556 -3.3225973 12.541717 14.179685 12.950973 -11.681482 26.21575 -8.056566 15.681476 -5.324367 -18.69342 -2.3722157 -4.2668715 -20.498837 -1.2650273 -5.45231 8.489509 -1.6501846 16.418673 14.273433 7.8314013 10.8267765 10.772936 10.735497 -13.454285 6.527273 -0.016640186 0.85202867 -6.8937507 -4.930475 -23.47949 7.253235 25.259758 10.285627 1.6834298 1.2603499 -1.468086 2.392972 -3.4649496 -1.3519332 -0.6679423 -10.233944 11.275773 -6.3929186 0.70844114 -2.920712 10.484783 2.9863899 4.8392477 -16.129923 -3.935912 0.8694262 13.975854 6.371084 -4.4644923 9.680492 7.5055246 26.482018 -9.429057 3.929285 9.64115 8.770467 -2.492384 3.273635 1.4786748 0.49218714 1.6842953 6.647811 16.800228 11.708988 10.223321 -10.587196 -3.7979896 -13.991145 7.1075225 -0.7884073 8.53719 6.098761 17.312077 -10.84102 7.4726696 -16.13274 -2.7888598 4.4514737 -4.8837376 -3.5524027 9.386884 12.352649 20.662346 21.636211 10.640941 -17.128347 0.14625163 6.4025464 -26.886244 14.733159 23.961475 0.751876 9.625258 24.64149 -11.224919 -9.6417265 9.317532 13.966278 -7.125082 6.6973095 5.02016 28.897444 -4.293191 -15.351444 0.97902095 2.0839465 11.7556095 23.058609 -31.170984 -9.657563 20.20299 -16.107395 2.3102536 6.1169305 -1.317328 -14.9546585 8.344603 -8.850436 5.888903 12.166421 20.426622 27.661171 -1.0437573 -17.932617 3.5705204 -11.451793 -16.424208 14.002406 3.5500596 14.644911 15.289428 -7.888946 13.993246 5.255422 20.213652 -2.6171966 -0.05294119 -6.7982287 -3.2500467 28.662195 15.154011 -28.33318 -31.508078 2.5792656 1.7931099 -10.512283 5.1550975 15.039507 9.213586 -2.9274762 1.6895008 13.137277 20.693708 6.262892 25.132639 -6.9522142 -3.391791 -0.5041045 3.1793246 1.3830109 14.322506 9.83688 1.9896958 -11.985398 -0.91521066 7.7328386 7.6490893 5.019433 -16.127632 1.4073 1.3206733 2.0544167 1.3292937 -3.9234219 -3.5544763 8.087271 -15.782636 -1.94561 0.944638 -15.590182 -1.3672495 17.049023 -8.525248 -7.012155 10.238093 -8.350956 9.248876 -35.696056 3.3796918 -10.611678 2.4505672 -15.570121 18.569635 -0.5037529 4.4769645 -12.780315 -7.7559624 4.3292937 -2.149369 20.313581 1.9495581 -9.074369 2.1757336 -2.5535777 -5.862244 7.837078 -5.5718555 11.052956 8.139868 2.710751 -6.645535 -9.198968 14.360228 12.804682 -0.4552192 -1.916134 8.155768 1.3320632 -7.040953 11.509789 -14.515359 -12.544986 -4.45539 3.6706383 -11.29019 -1.3326082 -7.3153462 10.7408695 1.1957637 3.034963 -11.052813 16.695637 -7.9747176 -8.181949 -9.31471 -1.8000475 3.8196733 6.180818 21.223946 -7.85398 -8.113125 13.27307 -8.020122 -11.376406 -1.5590878 -5.5848036 -2.2523756 20.831385 6.972914 0.24308065 1.1943252 14.296299 11.314957 16.931627 4.7789755 14.302566 -5.0288196 3.7916489 -18.38573 8.674156 -0.8037392 9.573457 10.658286	N-(2-hydroxyheptacosanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
122198280	3.8692803 11.131979 1.0621579 -13.657545 -0.9158136 -14.006154 -5.0646324 8.919254 -11.812076 6.846711 11.652822 -14.0089035 5.5412354 -2.4395993 -0.7543676 -10.457763 2.713846 3.9744554 -19.614725 7.704933 -9.780989 -11.218706 -5.0610204 -17.738768 -6.666492 8.879412 9.440942 12.462576 -9.918008 -14.727601 -2.1464956 -7.0021687 -0.654832 13.4963455 13.024409 12.504544 -2.9968216 13.758625 1.2054845 14.076787 -3.3908978 -6.908885 -0.4174949 -0.22591665 -17.28398 4.5913 -1.6363642 4.016376 -6.24266 7.523455 12.01149 7.5619307 5.2473245 10.572091 5.7588496 -5.0881615 2.9166753 1.400411 2.337676 -7.816457 -0.82724154 -12.999927 6.314554 15.613728 -2.2847402 4.9095364 5.720299 1.5311365 3.6681955 -4.4104266 7.6609006 5.0569077 -11.558318 2.8012443 -6.555991 0.52614444 -8.33034 5.165843 1.9561998 8.229721 -12.403876 -4.8441615 -0.89545053 14.489502 5.955629 -5.606357 -2.8713865 5.0711493 13.775193 -4.2161713 2.134335 5.1053524 6.170455 4.928787 -0.7083084 2.1777556 0.28661978 -2.724125 -3.2614305 5.4970293 7.720211 5.013462 -9.235591 -6.1733346 -6.823349 2.93388 -5.1847935 3.4282339 1.7312448 10.855045 -8.702242 -2.1920435 -15.386554 -3.815007 -1.3616889 -2.7729456 -3.6851594 10.464641 6.668317 15.402514 12.732126 0.92263305 -4.3052273 -0.19839689 7.8315825 -18.722322 16.102123 17.44954 -4.4226785 7.4792995 17.009903 -2.8988883 -8.263837 8.433201 12.835167 -7.683995 -0.88046926 1.1534 25.13515 1.7556483 -3.9356737 -0.3426879 5.9242387 11.901263 17.695614 -23.413563 -7.5027695 13.105227 -11.230118 0.21259622 1.8218412 -2.9028742 -12.718641 6.3314886 -0.84607637 -0.29017198 7.9104414 13.617502 19.042162 -4.2134547 -19.249502 6.684406 -4.2765613 -10.702535 9.118563 -6.6629376 14.909378 13.204981 -7.539533 5.929321 -2.2723222 12.990216 1.363717 2.9386082 -3.8902023 0.19986999 24.64714 11.216737 -15.466293 -17.432446 8.52963 -2.0692856 -12.908641 3.8160758 12.052293 9.06373 -8.107641 -1.4281472 6.744725 11.180986 10.712496 17.578512 2.084631 -8.423669 -0.36949363 6.0006022 8.386365 7.054461 8.420313 -1.6803081 -6.6346035 -0.6746797 3.6285615 5.0572715 0.27729604 -7.983767 5.1409235 -1.5011487 8.114782 1.4706094 0.38261253 4.1609864 7.1019197 -8.423042 8.093093 -0.4711951 -10.197431 -5.741483 11.868638 -2.5960615 -3.160559 13.04342 -9.250244 8.206677 -23.419691 4.8867536 -8.989651 3.9953678 -10.866128 10.593298 2.2360933 5.1105814 -8.7296295 -7.866816 4.7401714 -0.1519112 10.500483 -3.2490396 -7.5065446 -6.2762623 -0.14348765 -2.079361 0.6227448 -5.1581783 3.5539284 0.59021163 -1.6164844 -3.7831838 -9.69323 9.475454 14.879252 3.9843798 -1.397287 5.4621744 -1.2290602 -5.272088 16.307703 -6.3661065 -6.8531995 -6.226559 5.5547256 -13.496909 -4.117215 -4.1533456 4.320237 3.8968148 12.403525 -0.8523315 14.387698 -6.9304075 -6.7380905 -2.0033913 5.5631027 7.25332 7.195555 10.166467 -4.2022495 0.7442386 2.9776425 -5.9243364 -12.681936 5.357079 -1.8034062 2.192101 14.054799 4.7933726 0.94001395 0.8409033 12.328204 4.9534845 18.307102 0.085789755 9.130102 -4.0998025 -0.04727953 -10.34301 3.665264 2.906008 10.565403 6.529062	Leukotriene C3 is a leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage. It has a role as a mouse metabolite and a rat metabolite. It is a leukotriene, a glutathione derivative and an organic sulfide. It is a conjugate acid of a leukotriene C3(2-).
9576787	3.5418835 4.314195 -0.9122951 -3.0091038 -2.7492316 -0.7240199 -4.1007113 1.2680154 -8.498944 6.331162 9.434088 -4.3514905 5.591786 0.7883451 2.505998 -3.5871582 4.4507027 1.7941351 -9.599737 2.878664 -1.1574706 -1.4960686 0.07305731 -4.506692 -4.4223175 0.6649317 2.4206126 6.2752967 -3.3615875 -6.412572 -1.7522234 -1.4722707 -2.3478737 3.1265512 8.084832 4.2477136 0.19751832 2.4960594 2.9922066 2.0349898 0.86650556 -3.822601 -1.6273593 0.5391281 -3.1534648 3.0370708 1.4298826 -1.7015526 -2.8386595 -0.6007041 4.7720995 3.486964 2.7864897 2.916424 0.8007901 -1.8652925 -3.6185553 0.21020651 1.0556992 -2.4894364 1.9570056 -3.2542558 -1.0206162 5.766696 0.7987352 2.601821 2.253355 -0.2972042 2.788178 -5.7229643 4.0960703 -1.6199257 -4.390177 0.17571558 -1.4758685 1.5861208 -3.6692514 4.6192203 2.8912358 3.9998283 -2.6383212 0.507674 0.52873755 8.951346 0.24445373 -1.3874353 -2.7812085 -1.9801956 6.75428 -3.4171972 2.3853056 1.7758673 3.373797 -0.98289484 -1.4330807 0.41658294 0.15451731 -1.9095292 0.48540524 2.0665114 2.33073 0.575261 -3.406818 -0.54367316 -1.4977764 3.384936 0.35834488 0.2710956 1.271655 3.8664522 -3.8721225 1.1382918 -6.803285 -3.5429642 -1.8326318 1.1290181 -5.028493 4.452986 3.0493977 5.3991194 6.278321 -2.2180445 4.240826 0.43458098 5.143553 -9.899737 5.2235947 7.281872 -1.6775273 6.014089 5.6414633 -4.523602 -3.5094004 3.0692575 3.0745618 -5.064866 1.3224938 -2.3479967 6.1584234 2.9500449 -1.2381437 0.87229776 2.2420545 1.9313737 5.874839 -7.613315 -3.8808608 5.665202 -4.4953036 -2.3039336 -1.1661304 -1.8968685 -4.0301704 1.8524253 0.8135506 -1.5008806 -1.286633 4.3135495 6.5991693 -1.685636 -5.7082543 3.8665283 -0.8461982 -0.6167743 6.5931306 -1.2356274 2.3016677 7.3075814 -2.0398085 1.8406727 -0.7188338 5.105099 -0.620337 3.4236465 -0.7427943 2.7969341 7.432658 1.0283254 -3.0743418 -2.3019884 1.6588368 1.7593501 -3.0519664 -1.1919318 2.9596126 2.9812775 -4.195112 -0.4544053 0.7009385 2.4644015 2.6891866 6.878155 2.1800418 -1.9215276 2.746476 3.9383447 5.717219 0.85408586 4.774253 1.6471039 2.0188801 -0.3658371 1.2212026 -0.3210268 1.4721209 -2.1271899 0.5618092 -4.6384926 2.5037172 -1.5606287 -2.8266318 3.9687471 6.2283654 -3.8714087 4.74887 -2.080681 1.4832828 -2.719077 2.3982964 -0.512395 -1.0810624 4.1394 -2.41191 0.90049607 -8.776494 4.25245 -3.4025502 -3.2934973 -1.3328724 2.3339188 2.9153244 2.0943017 1.676643 -1.7978995 1.106634 -0.26386622 0.9105882 -2.5742483 -3.4555142 -5.390038 -1.833052 -3.69949 0.53097546 -1.6371095 -2.1622384 3.6226664 0.3218974 -0.07539299 -3.0115843 6.842699 3.6535513 1.5299277 2.652134 1.5313553 1.501479 -2.5513616 5.345595 -0.74836665 -4.880461 -4.0382423 3.470296 -2.9736326 -3.9749696 -2.574641 -0.114784926 1.54191 4.8192983 -0.5388707 5.55162 0.2464992 -4.160805 -2.1712666 0.36468196 2.2581744 -1.1665623 3.350393 0.75532085 4.4966965 5.075063 -2.9834192 -5.733434 2.932308 -3.9482718 2.4252198 5.732616 3.528032 1.5598819 -1.0993106 3.3466442 5.6472125 2.7377582 0.23562221 1.7670444 -0.63628983 3.0236292 1.1345913 0.5563764 3.434364 1.280549 0.42818046	Triacsin C is a nitroso compound that is N-undecylnitrous hydrazide carrying double bonds at positions 1,2,4, and 7. It is a long-chain fatty acyl CoA synthetase inhibitor and interferes with lipid metabolism by inhibiting the de novo synthesis of glycerolipids and cholesterol esters. It has a role as an EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor, a vasodilator agent, an apoptosis inhibitor, a bacterial metabolite, an EC 3.1.1.64 (retinoid isomerohydrolase) inhibitor and an antimalarial. It is a nitroso compound, an olefinic compound and a hydrazone.
6442658	15.361771 12.420441 1.566062 -12.595788 -11.410775 -11.128824 -14.9964695 0.8826067 -9.25569 16.136599 28.125673 -11.402901 11.582609 17.679556 10.748777 -10.411478 19.721653 -2.2261548 -21.933338 7.740844 -0.4157539 -16.238802 -8.191156 -11.061266 -15.299079 2.1734877 15.034027 29.85687 -5.083681 -17.438787 -1.8715353 2.8471687 -4.4649587 8.956545 25.831825 7.9067693 6.1745853 0.75873756 1.0629288 1.197979 2.1412053 1.8012016 10.057868 -7.5012336 0.17562509 8.026584 0.25682893 -4.611003 -0.7911988 -2.5045638 15.103448 -1.6945161 1.5709224 4.5905185 0.50574386 5.2739086 -5.9308653 7.7225 1.939106 -4.8146214 11.461955 -1.7176037 -6.75303 14.937944 -5.944273 1.8598589 4.3149366 6.6872516 5.2281885 -15.33229 11.711082 -0.25324774 -21.847672 -4.169224 -3.802577 -5.0739007 -15.916666 15.46967 12.269534 10.955194 -6.492376 -0.8712323 -1.6357267 18.775038 1.260927 -3.8161056 -10.206513 -12.45169 14.642236 -7.1193676 2.6405356 -0.8820161 7.739234 4.7550316 -2.9506698 4.92875 1.8881217 1.1199806 -9.5250435 -0.4621434 9.624884 -15.41816 -11.01037 -0.5606355 2.012375 10.462967 -6.4377613 -5.545209 3.480391 6.0160074 -7.0882363 7.4003925 -13.726635 -15.50015 5.768571 -11.544612 -7.422631 10.385064 9.628102 19.607403 12.517567 -2.1974053 15.14529 0.576436 13.287613 -22.795267 14.925378 7.7606683 -7.0327992 12.84972 2.2385807 -1.8955369 -19.71179 6.5883193 14.696387 -2.1184006 0.4907964 -2.4962327 23.050457 20.606668 -3.6810272 0.9613261 1.1237311 7.593382 9.731279 -28.55236 -15.5462475 10.87489 -7.5810504 -7.338281 -10.552099 -2.0961092 -17.310472 8.835636 11.775389 -10.950671 -3.0971854 12.063356 16.819605 -11.647431 -12.688075 12.325719 0.057841167 -7.1061263 2.0308628 4.143557 7.40024 18.057346 -10.727513 -3.3663857 -0.09518695 20.502485 -1.9210349 9.331751 -8.742201 1.1922835 9.692901 11.894783 -1.8099716 1.7365832 1.8915081 -0.86482644 -17.294825 -3.4968793 -0.49484247 -1.4248023 -17.886553 3.3600442 -4.2986746 0.32315755 9.79986 13.490341 9.741328 -7.847308 13.406537 10.664977 17.986553 -9.4053335 10.975434 8.21365 11.560668 4.635258 2.5369246 6.9075775 -3.7415397 -1.9589729 7.403543 -11.443244 11.969401 -3.788237 -0.36187914 8.404727 7.0892277 -4.8246007 9.714831 -3.5150084 5.4452624 -8.232673 1.589552 1.7764525 5.616332 6.1952095 -11.35003 2.329968 -8.953784 4.0599833 -1.7764345 1.9397559 3.2404714 9.099718 2.0940084 9.200465 4.5477276 -8.955075 1.5059685 -7.0249195 -3.3207326 -9.924452 -8.820552 -19.615267 -7.4209347 1.3791418 -4.145839 -5.024782 -4.989887 9.802384 -4.9556074 5.6252885 -6.524302 4.618773 3.0153441 5.711332 -0.5725849 1.9446316 1.525835 -2.3120124 10.728565 0.21578741 -3.890259 -7.221145 -3.7075408 -7.020298 -13.647082 -1.7894342 -10.300687 8.699074 14.574507 4.004309 8.554899 -3.3031473 -4.0159984 -6.7691646 0.55074865 11.335982 -7.421985 4.8775005 -0.0050525637 12.832741 3.9885283 -4.130432 -20.342352 15.356271 -4.420129 1.1971264 2.6588762 0.7240699 -6.011944 2.7668629 12.138146 13.690209 6.326267 3.3161309 7.274543 4.0845046 -7.6836157 -10.581034 0.40227097 4.4368634 5.2773004 6.0434437	Meso-zeaxanthin is a carotenol that is beta,beta-carotene carrying two hydroxy substituents at positions 3 and 3' (the 3R,3'S-diastereomer). It is rarely found in diet and is believed to be formed at the macula by metabolic transformations of ingested carotenoids. It has a role as an antioxidant, a marine metabolite, a human xenobiotic metabolite and an anti-inflammatory agent. It derives from a hydride of a beta-carotene.
24778855	7.763027 13.103066 5.080401 -13.3338375 5.7712812 -11.906183 -7.734171 9.972204 -12.495717 10.011605 19.558674 -15.464294 5.913137 -0.08067524 -0.7292671 -9.933049 0.3388165 12.878876 -24.655813 1.2830365 -8.506895 -8.126864 0.17282732 -22.663706 -10.483152 14.775582 -0.051742755 22.402126 -12.833742 -14.627729 0.65805763 -11.950368 -5.6012993 10.70724 20.474022 14.199804 -7.1423316 30.07907 -2.6382346 13.343167 -4.2080646 -17.880354 -4.8533196 -7.646067 -22.783049 2.9308388 -0.2609216 4.4250264 -2.6805868 9.060452 19.271599 6.8089724 15.471511 9.566905 12.389574 -16.536327 1.2210011 -2.518959 -2.2131252 -9.406013 -1.6623702 -22.746479 2.8319793 26.593212 10.06357 3.6609552 1.6260581 -4.1767135 11.799637 -10.205004 1.4183707 -1.7392621 -11.961551 11.804271 -2.9295154 5.0851603 -8.994149 14.708394 5.587464 6.9213533 -12.208048 -1.7451051 1.1839807 15.9255295 3.399676 -0.6948495 7.865801 7.1478157 26.758244 -14.044865 2.8176112 11.211623 15.988393 -4.7810073 -3.8096213 -0.6138532 7.5074015 -0.7350081 12.261965 14.104108 12.268132 8.907076 -9.561354 -1.5513535 -22.695057 9.795933 3.2968926 -2.8838751 10.166973 22.325235 -12.494067 6.921505 -22.196259 -5.1018004 5.1160398 6.8646197 -8.3733425 9.621324 13.631425 18.21673 28.791206 3.9701784 -10.456912 0.18154417 12.505682 -41.430725 21.614227 28.730698 0.25473407 20.478956 23.795603 -16.33209 -10.5593195 9.617691 17.36943 -3.529955 10.660269 5.115755 29.502224 4.423399 -12.693928 2.5358667 1.499305 9.370483 25.656149 -33.225327 -6.9968314 26.149391 -19.407234 1.530233 6.6333904 -0.020798922 -20.909176 4.4498463 -10.508382 9.372526 8.8505945 24.010397 34.488007 -4.3545117 -22.381453 9.908959 -12.549283 -15.433651 19.8259 0.06381929 11.075345 22.851501 -11.460335 16.484528 12.064236 21.569283 -1.7315359 5.0857873 -4.015041 -0.4573326 33.511967 9.556221 -21.438267 -23.365686 2.4859128 5.3180046 -11.091806 -2.70394 15.9178915 8.570601 -7.7278647 2.1806335 9.457677 16.711704 7.655195 30.049799 -2.5781958 -3.3439412 0.7067696 3.6578186 5.7748747 13.853335 9.42504 5.0081244 -13.854225 -1.5972722 7.128487 5.556807 8.247418 -11.355114 1.9113675 -2.706976 3.7772758 2.7709885 -11.151219 -1.1668099 10.523979 -19.242695 -0.53775716 -1.7479715 -8.312868 -3.8605232 21.761585 -7.152729 -8.267682 15.7012825 -13.295359 8.518623 -37.73694 3.5883563 -13.998465 -1.1816887 -10.352851 13.018187 7.348361 7.4938717 -9.408225 -13.566263 5.586835 1.9091481 26.446518 -2.8153691 -13.8775015 -2.8913338 -2.4418132 -3.3805528 7.5423093 -7.729444 6.48377 7.3030353 1.933762 -2.173528 -6.5146794 19.224035 12.480662 2.2172983 -0.41913515 2.03864 5.2058783 -6.3493495 14.386719 -14.555926 -15.272774 -10.944653 8.077941 -12.0120325 -2.71619 -11.821835 15.893944 0.3223625 4.422667 -12.585284 16.790545 -7.4418445 -12.0489435 -5.424971 6.085203 4.443137 4.0573373 27.168806 -6.508833 -9.480924 16.13141 -9.5391655 -8.832408 -0.25571072 -10.263997 -1.8610933 17.986504 10.996747 6.4841213 -7.887744 12.626153 10.931424 18.013765 6.876455 13.483073 -3.6700735 12.39632 -13.103225 5.087235 4.1066365 7.4005594 10.927885	1-octadecanoyl-2-[(5Z,8Z,11Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:3 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and (5Z,8Z,11Z)-icosatrienoyl respectively. It derives from an octadecanoic acid and a (5Z,8Z,11Z)-icosatrienoic acid.
86289140	4.0390067 9.202756 4.176908 -3.0510325 -6.58144 -19.704142 -1.0223302 -0.7077292 14.70024 14.09963 8.326489 -11.487953 -10.7127695 20.183558 8.402682 -2.016995 22.54854 -10.526993 -34.126392 11.21134 -7.824457 -25.77737 -15.662164 -6.203815 -19.905619 4.181422 2.2270644 24.757763 1.4489106 -12.015472 3.4069636 3.3824677 2.7681212 14.930532 29.15812 -0.06936273 -3.4371626 13.589895 -3.5621345 -1.8724508 -15.75107 6.417142 11.804741 -5.4743567 -7.2811894 -0.29772717 1.5357664 5.3520503 -1.4491994 24.273615 12.325898 -10.146388 15.373191 1.0559899 17.623857 11.2565155 -4.9823647 15.217015 -4.5731864 -5.3649025 13.307714 -15.289766 -0.71945804 21.822191 -9.60912 -4.996487 7.0637836 6.3023663 4.072768 -13.026629 -5.993966 6.6361613 -19.460085 5.7191935 6.247233 -8.291723 -14.937484 21.37987 2.8857746 2.8417838 -11.511537 -6.768567 -5.3666863 10.771465 6.7417703 -6.8237114 13.779262 -3.6069026 17.217842 -6.506486 4.0338984 -3.6436198 -0.9944209 4.1082125 -1.1696512 1.0826063 9.767018 8.388584 -2.648625 -7.240238 11.16299 -9.294538 -17.486567 1.5809232 13.453161 12.266165 -7.806315 -5.3138447 -0.4458527 14.765056 -16.012514 10.762309 5.70232 -6.2020655 18.287846 -16.025513 -5.526344 3.4099433 16.75137 17.45104 13.03259 7.3757777 -11.313449 -4.773167 12.746402 -32.75426 23.88717 11.271876 -16.76829 18.846117 1.192097 3.2489042 -21.840675 16.830345 29.170923 8.830512 8.630356 2.6212986 26.049347 20.878597 -17.360783 -0.086798176 5.08208 9.536921 22.832739 -18.331976 -16.431282 20.17732 -20.5032 2.6318598 1.973047 -0.07763246 -18.805866 9.534195 6.3154826 5.0828156 20.198383 16.15586 29.209114 -10.078411 -23.194614 4.695833 -13.519438 -7.3710184 -10.039861 -0.093410015 35.714172 12.505253 -16.445787 -4.324168 11.463203 19.97749 6.239279 -0.7294415 -6.467882 -4.1536684 12.421156 19.941439 -6.07603 1.8658614 -13.302613 5.614314 -17.415201 0.36759403 8.435989 -2.7240884 -2.4859478 -7.2686367 4.380066 -0.31255585 13.563718 11.860219 7.171725 -2.7322683 9.165175 10.895781 9.222354 -1.561872 4.1009564 7.703174 4.902817 3.9110563 11.0833 20.042183 8.065572 2.6277835 2.6401277 -2.6581886 2.532581 11.950543 2.316051 -1.2925929 -15.603843 -13.137285 -1.3828139 10.196772 -0.20421287 -0.87036395 8.345882 -3.203287 4.1011724 -5.831721 -6.327915 8.369273 -4.9688334 -17.455688 -14.162956 4.864981 7.514563 10.46154 0.95295274 3.3062565 6.2745366 -1.8990992 -1.4177555 4.511976 16.285337 -1.7938374 -16.568457 -17.998905 -9.378055 0.091625124 -6.051015 0.34558195 1.4594811 3.006646 -0.87436265 -0.28173906 -7.040633 -5.985926 4.0432115 5.644367 -7.2998166 7.5111127 7.0425982 17.280256 5.2817273 -18.878708 -5.461949 4.249961 -16.293476 -2.9366581 -4.6639266 -0.9966344 -2.0420556 -7.4454875 10.903404 3.0123026 13.82747 -4.839985 -0.7898922 -2.2996478 -1.9146724 10.030582 21.975975 14.113698 -5.5016704 -3.6100101 4.286125 -0.8703327 -12.424034 -4.5233784 -1.7687707 -2.259553 7.399956 -14.035158 -19.313011 -5.7548714 23.16575 10.869338 9.437512 -6.3780894 31.956444 2.5641766 -1.5317352 -27.04682 0.46981597 -2.6491349 10.176006 9.89213	Gypenoside LXXV is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid, a 3beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
7098638	0.2805223 0.5207761 1.4321245 -2.4658997 -0.9315548 -3.4102404 -0.2544974 1.866212 -1.3592016 2.1119206 3.3057091 -4.7239876 0.07929852 -0.53094345 -1.8432238 -2.366791 -3.3291779 0.30270934 -1.6844499 0.7491338 -4.590547 -2.2134578 -4.5786977 -3.3491309 -0.7259095 2.6149197 0.5744247 1.6565763 -0.6417801 -3.3528929 -0.5515947 -3.8631167 -0.85888994 2.0265892 3.5693746 0.09194614 -1.1303465 3.0424283 0.80472076 3.2867157 -1.706231 -3.648994 -0.9627955 0.29643425 -3.06604 1.7741997 0.18794394 0.9303538 -2.308849 2.1407027 4.042131 -0.8088413 1.0940585 1.4777277 2.1900554 -1.5699058 2.068814 -0.80135155 -1.6197534 -0.12420057 -0.16311334 -1.7071313 1.7856032 2.4520206 -1.3837968 1.9524528 0.8285735 -0.43265033 0.548641 -0.66976166 0.62550426 1.5238936 -2.877679 -0.6249818 -2.3799813 -0.031874113 -1.7296789 -0.49780348 -1.0343618 2.421625 -2.511463 -1.888813 -1.260344 2.1580684 0.5194823 -2.3305418 2.0633612 3.1689868 0.43698674 2.0762742 -0.6135721 1.2461848 -0.21429737 0.085041285 -3.1430945 1.2732105 0.35971585 -0.8439204 -0.9104923 -0.31919953 1.7618358 1.4332168 -2.187018 -1.0272301 -2.207784 -0.85520136 0.88910854 -0.90959996 -0.32955885 2.4141662 -1.2972242 -1.454956 -2.4127533 0.3972904 2.1725059 -0.010789916 1.3623061 -0.43953854 2.8200262 1.7055895 3.3432806 -0.13223955 -2.5349483 -0.29301757 -0.544691 -2.9036696 4.137239 4.1870203 0.6003633 0.0709253 3.6844897 -0.6125499 -2.0521688 0.72910446 0.520361 -0.48885086 1.0889372 0.4071871 5.312422 -1.4156 -0.98936945 0.13023487 2.5822868 3.1490066 3.2593467 -2.7453432 0.7347889 3.0020068 -1.085312 1.0823857 -0.9587585 1.1080483 -4.1621523 -1.2226062 1.5140367 0.2547024 2.7061644 2.1893616 2.4447715 1.1056224 -2.9286206 1.3280326 -0.8133312 -3.6975389 0.7828213 -3.9308543 2.7726758 1.6999835 -2.6488745 2.7511873 0.20335163 2.2937915 -0.42304432 -0.5714202 0.60723484 -1.519556 4.158006 1.5724856 -1.4824617 -5.779833 2.9553986 0.9913257 -1.1970775 -0.35872212 1.783065 -0.57443887 -2.4649868 0.29671347 2.3148043 2.4001307 3.9789495 5.7409945 -0.9748797 -1.4875888 -3.373655 1.2142007 -0.38046888 1.3143971 1.5848087 -0.09059098 -3.2863326 0.7557729 1.6224766 2.3421953 0.38423723 -1.0448573 1.5697609 0.06992008 1.6849706 2.0821252 -0.9224675 -0.5599828 -0.5974218 -0.2915106 0.6715337 0.36205456 -2.3451178 -0.22000943 2.04923 -0.21349771 -0.10757536 1.6948977 -1.4027563 0.6629393 -5.0961337 -0.4843588 -1.9857974 -1.2469684 -3.218782 2.8657246 -0.895959 2.4166265 -2.8301477 -1.8095108 3.4101837 -0.1707344 2.8369439 -1.0481552 0.18387118 0.6905037 2.1491456 0.44548607 -0.17352358 -1.4484553 0.65442455 -1.800811 -1.1570336 0.9682803 -3.0595791 1.3285415 2.6448517 1.5064808 0.4243759 3.152866 0.05837951 0.41810006 1.7686393 -4.501511 0.9794897 -0.3133244 1.1822711 -1.5853724 0.7638884 -1.0714602 2.1016476 1.6698015 2.4378054 0.4152255 4.3878145 -1.0999526 -1.723263 0.84372485 2.5338614 1.5824335 3.7687378 -0.50357974 1.5508738 -0.31531456 -1.838899 -1.8119223 -0.9224504 -1.0693867 -3.2991812 -1.2892482 3.67212 0.11157119 -0.68031937 0.04329893 1.3509117 -0.072667405 5.519666 1.4381082 1.3623967 -3.2516584 -0.66430247 -3.1591055 -1.8667908 0.59537774 3.1688437 0.81483704	S-methyl-L-methionine zwitterion is a sulfonium compound that is a tautomer of S-methyl-L-methionine, arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a S-methyl-L-methionine.
86289173	6.2728066 10.304942 2.9878328 -10.74681 -1.2583318 -7.9806113 -8.794952 3.981505 -16.19398 10.933533 19.065338 -11.35994 6.306308 -0.43279424 0.880607 -6.620141 4.3495555 11.386081 -16.740366 1.6363049 -3.3841088 -2.2499158 1.2958367 -17.8806 -7.1723003 12.063322 2.6099203 17.639437 -8.270585 -8.86136 0.25797936 -10.482815 -5.2442656 7.1994686 19.793402 11.611843 -3.378655 19.410475 -1.6394287 11.763193 1.6101673 -18.45642 -2.743776 -2.0760674 -14.866794 3.6033897 -2.1746497 3.4509296 -4.675712 7.9149756 14.646108 9.497199 12.650145 10.752054 5.7644043 -11.445057 -1.2648154 -0.071182445 1.1862266 -6.2073593 -0.47791106 -17.099476 -2.2588594 20.815104 8.482072 1.3099408 1.3873943 -0.9907598 7.5335765 -15.240402 5.2992687 -5.112108 -6.0273514 4.721668 -2.5394244 4.828196 -2.8206155 12.723167 5.6278462 2.96776 -7.9073315 -0.07271637 3.9305232 16.899467 4.094456 -0.36607394 -0.80753636 0.96396893 17.688702 -13.80585 4.288233 8.568753 13.540251 -5.215645 -3.1927114 -2.487879 -0.78425103 1.3188894 4.951374 10.258133 8.293769 4.0291605 -8.854784 -1.0936708 -15.717248 10.795823 0.9851679 2.117489 8.902274 13.684329 -7.9309964 6.260789 -17.740011 -7.0591693 -0.35072565 2.6650357 -10.1000395 10.887498 11.527382 16.059471 24.523615 2.0414922 0.9641235 0.92206705 13.88869 -30.808556 13.974146 21.77186 -5.032592 15.984282 18.133827 -15.407735 -6.4489374 4.2276497 12.585724 -6.8555455 8.681058 0.9899821 19.837116 3.8488574 -7.01819 1.021723 5.0047946 8.154912 15.91525 -25.522593 -7.3483133 18.20796 -13.0962515 -1.2713788 0.59064084 -2.886451 -15.049795 3.504378 -6.8705835 4.316981 2.1457813 15.41609 24.173674 -3.417373 -17.354607 9.067656 -4.3856735 -10.016206 16.54621 2.7206597 3.364544 18.294323 -5.6218686 11.201018 1.6024743 12.069293 -1.9866573 5.19005 -0.64043725 2.5062618 20.30809 4.678863 -14.730949 -12.8376875 1.5078341 5.176177 -6.73231 0.18672362 12.820892 4.5398192 -6.259682 -1.7044744 8.538923 14.287827 3.387836 19.374964 -1.3109537 -1.9311551 1.9678375 8.531398 7.528596 9.237407 10.763235 4.291718 -4.3691573 1.9968868 4.6214113 1.0884948 5.8098288 -12.188367 1.7202172 -6.4251685 3.2771602 -3.88475 -8.109228 2.8755233 13.031372 -17.168982 5.5722384 -6.5363064 -2.251897 -10.644078 11.082197 -7.4507046 -6.7913766 15.072498 -10.609351 6.110333 -29.921139 7.78798 -12.354297 -3.7352626 -10.273722 11.062893 5.837686 2.7641468 -4.5358334 -8.985784 4.099001 0.8992451 18.981739 -3.5602822 -11.6272545 -5.8740635 -3.4478006 -4.437343 3.8687394 -4.513845 0.7836452 8.706881 -0.95318097 -0.14656667 -7.1854773 20.27004 14.328188 1.3489716 -2.64691 3.7063773 6.4138393 -8.4966755 15.093846 -7.2882857 -15.885621 -10.602185 6.9698515 -8.587596 -4.9361176 -7.6582932 5.35046 2.172711 8.493142 -9.918715 14.998854 -4.366521 -10.808547 -4.44957 1.1152033 5.115389 -4.2683835 22.00372 -2.4015732 0.43109167 13.847188 -9.359823 -11.742558 7.149763 -6.9272985 0.48524672 13.253735 13.195669 3.1147962 -6.3318834 11.1709585 12.763418 10.12924 4.0851946 8.191803 -0.37152186 7.5598893 -4.1368637 6.903143 0.8498249 3.436679 4.4323716	(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid.
88881	-3.9116898 3.4104557 -0.6966696 -1.8052772 -0.3240244 -7.2467327 -8.402135 1.5043874 -1.9438828 1.5017204 7.964537 -8.097191 -0.34309506 12.642739 6.739282 -2.289439 3.8407025 0.124965265 -10.868805 6.174365 -3.6086626 -1.8623209 1.2239052 -5.065536 0.36751437 -1.0310082 -3.413652 7.1803017 -2.5815637 -3.3944316 0.06190759 -0.99464583 4.2069693 3.5608625 -0.10724967 4.7196455 1.0595505 2.0231028 1.7970443 -1.659118 -1.3354653 3.2854548 -1.3616228 -6.6174164 2.2540393 -4.8001924 8.407866 -5.563695 1.7552019 4.848224 7.492302 -1.937564 2.977125 3.548902 -1.4725308 0.70970494 -4.221755 -5.537232 -5.4873123 -0.9014442 -2.690602 -1.9294974 -3.289169 2.6574707 0.59850425 -0.48180965 -0.103096165 1.1368088 -0.12387678 3.9940884 1.9736997 0.14037119 -1.4015234 1.9191859 -2.4736514 -2.2295578 -7.2735243 10.648415 5.8733497 7.8990784 0.8613333 -4.3577905 1.3866622 0.42583284 0.21117446 -1.1987305 -0.5808132 -4.0935354 10.0267105 -3.3149056 -2.2619338 -7.2199216 0.6263105 -0.43442315 3.0711665 0.54968417 0.7578307 0.40327004 -3.2647357 -0.12926404 -3.05846 -6.230356 -5.3171196 -2.4001217 3.5143383 2.8364022 1.2617731 -7.376183 2.6373298 1.080645 -3.6204822 -2.9386706 -4.3769774 -1.3204815 7.248571 -3.0642872 1.7676818 -0.15548873 2.3413882 4.999644 3.9697657 -0.14355557 -3.3908486 -1.8566048 8.263474 -7.7339883 5.009026 5.004689 -3.958032 0.89643484 3.9546099 1.4921087 -7.1696386 2.01935 8.760572 5.2502384 -2.4786017 -3.820645 0.67939514 7.4319983 -3.4758923 -2.0658276 -2.2969644 4.490357 10.953929 -5.730667 -0.47006902 -0.030220032 -5.2233777 1.0983511 9.59969 -4.468616 -13.410507 2.8892434 -3.5907736 2.437713 4.0619617 -0.3373642 1.5628506 -8.8149 -3.1966903 0.11569814 -2.7962935 -2.6452188 10.710335 -3.2838573 9.654113 5.5697803 -3.1649704 -3.3490212 1.4020482 1.397704 5.5262747 -1.9846698 3.5214298 -2.7149765 4.880684 1.1164538 -5.3083386 1.0438433 5.7584867 -0.39664465 -6.8578825 -2.8576746 3.7192729 -1.2378743 -7.5282283 4.4073043 -0.4335591 0.7863094 4.3657227 -3.301843 0.35485727 -1.1176058 -5.983703 -2.278457 2.825654 -1.7656114 -1.498333 -1.2056084 1.7856421 -7.371785 1.2016995 2.9623158 -0.18790862 0.72248477 -1.3424544 -1.7569497 4.6600876 3.0082073 -2.8682728 6.4165497 0.9697401 0.8590658 4.5520906 2.0736914 -1.4480174 6.196688 -1.2602447 -3.3165014 3.0140703 -9.383627 -5.8382506 -3.7048187 -6.048053 -0.58197093 8.921508 -3.569101 1.846418 -5.163709 2.9968188 10.725564 2.7498686 -3.3135967 -3.4030545 -0.6038517 -2.5783842 0.77735734 -0.20789896 -1.5673174 0.13607782 -6.127726 -4.9849033 -0.58419317 -0.035397347 -2.4526093 5.1481037 -0.9629502 -4.5228353 1.3235462 -0.16443008 5.4950356 6.76233 -1.2984623 -3.9740355 -0.08490202 2.9533942 -4.3014045 1.3543751 -7.726259 -1.4724886 -4.1395025 -5.8907275 5.2867923 -7.261662 -0.88124716 -3.824942 0.6350109 -0.16559394 5.876354 3.7198255 -4.482126 1.0087901 9.480528 10.714481 -3.082861 4.538734 5.6036825 2.1449385 -1.5139775 -8.984847 -7.4606786 -6.966375 7.994858 5.294332 -2.723112 4.994914 -0.46565747 6.560846 0.37387705 0.4823025 1.624851 7.36229 -3.4019978 3.7389572 -2.8597512 -0.14928845 -1.0725377 0.71346986 6.115699	Chrysin 5,7-dimethyl ether is a dimethoxyflavone that is the 5,7-dimethyl ether derivative of chrysin. It has a role as a plant metabolite. It derives from a chrysin.
54746220	-0.24141951 1.9558381 -0.29769146 -3.3016634 0.046348527 -4.342098 -3.1983678 3.0612843 -1.8827069 1.5737158 3.7698588 -6.4844656 1.4192942 3.9182482 2.5744336 -1.7644708 2.1546702 0.64427495 -6.8975496 1.9234787 -3.1561968 -5.477598 0.8688485 -6.9587617 0.29578686 1.1208385 0.3690954 4.3827815 -3.3312116 -3.2468865 -0.5563068 -2.1505165 1.7675334 3.6116168 1.2556934 4.4085364 -0.6067335 4.1095414 -0.058298524 2.4474576 -2.49713 -1.4908452 0.22620775 -4.233383 -1.0634693 0.5238942 3.0609202 -0.6731068 0.012794286 4.250033 4.1890707 0.63991976 1.9165847 4.0188904 0.20095165 -0.6698633 -2.665924 -3.0967383 -1.007741 -1.1381252 -1.8222126 -4.257685 -0.37643898 2.5714962 0.9622298 0.77366275 0.7799432 0.8058426 -0.5157005 1.8947906 2.5115948 -0.55947304 -2.436701 -0.27099633 -2.3088837 -2.2824764 -3.4618864 4.843019 4.8609657 3.7930422 -0.19822562 -3.160987 -0.28866237 1.5970339 1.2121054 -0.77872723 -0.32003012 0.5886668 6.140312 -2.1700764 -0.023294348 0.3023071 0.413172 -0.7448018 0.704167 0.8321849 1.7441179 -0.07010869 -2.2587476 1.6449102 1.4233904 -2.98621 -5.162338 -1.4625977 -0.22320053 0.8091285 0.63139457 -1.306659 1.1587722 1.1738095 -1.8831265 0.08842195 -2.8233478 -1.4719484 3.1310456 -2.0002792 1.8823375 0.7390662 2.503192 6.0839334 4.605308 -0.08734989 -3.4025288 -1.9969337 3.9002929 -5.0112343 3.8465767 4.99362 -0.41174394 1.7763057 4.7637663 -0.26098156 -6.165932 1.2975365 6.7303705 3.0544288 0.39034012 -1.4015669 7.2217665 4.1896462 -3.353454 -0.38507274 -2.7967062 2.3678293 6.575509 -7.74481 -2.4886847 2.3457446 -4.280908 1.7820991 3.8765063 -1.4699886 -8.395365 1.2153094 -2.1577206 1.3280636 5.4046164 2.6008058 2.9503486 -3.4149466 -4.137627 0.02128154 -1.4445502 -3.0292647 5.8775344 -2.5963626 5.7301006 3.449279 -2.8315852 -0.123624325 1.1368676 3.3872216 3.5197535 -0.89418477 -0.2532578 -0.39830884 5.976942 3.0409737 -3.1916096 -1.9462631 3.3688462 -1.3980441 -5.721888 -1.289361 3.1115985 -0.420156 -3.7135484 1.8771034 0.7912654 2.7778609 3.0871537 3.1285481 -0.2553506 1.1099315 -3.8399131 -0.84072584 2.0012727 -0.28768602 0.2721028 -1.1989744 -1.5895176 -4.1035104 1.0318419 2.638437 -1.9696715 -1.6445372 1.1374183 -1.4667789 2.9566245 2.4341595 -1.7925674 3.2023518 1.9183655 -2.2457032 3.276792 -0.7576718 -2.6937077 0.7848855 2.817789 -2.273971 -0.60227597 -0.7157521 -5.2921734 1.754607 -6.9803243 0.5490181 1.709697 -1.2334921 -0.64715546 -2.344754 1.6737918 4.7555103 -0.09426102 -2.6017547 -1.0002873 -0.1618726 1.0054239 0.2505049 0.42186382 -0.24636284 0.60686404 -2.8661234 -1.6046479 0.19078285 1.914631 -1.6747231 3.050025 0.42371798 -1.7195185 1.7733899 2.6472259 2.5042484 0.6855997 0.8290932 -1.9501303 -1.9589694 3.4147842 -3.462064 -0.2805706 -4.9871335 0.83833206 -4.4613295 -2.7664835 0.8585608 -2.6684732 0.3268181 0.7974351 -0.6891431 1.7433977 0.9123245 0.6866763 -1.2057556 1.8179451 6.8988414 4.228873 0.39752364 0.9389437 1.6397396 1.5173028 -1.3765693 -4.397559 -2.6691623 -2.0850258 2.2567024 4.909111 -2.0321898 2.7005494 -0.55099297 3.7845294 1.4614877 3.5752807 0.95170337 3.865458 -1.9460032 1.6805851 -4.389183 2.3793533 -0.8123461 2.667663 3.870764	Olivetolate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of olivetolic acid. The major species at pH 7.3. It is a conjugate base of an olivetolic acid.
70678909	8.619622 4.7981095 -0.093156815 -4.5927505 -5.3879814 -1.1929033 -5.420978 -1.4987438 -0.010112345 10.995301 12.935152 -12.023996 -4.203046 13.744387 2.4748318 -0.5425521 15.402104 -3.391567 -9.543252 4.698701 -6.753709 -12.645765 -10.565027 0.19047686 -11.523527 5.1688824 -0.74212235 20.75142 -1.2299106 -9.09398 4.3587894 3.9770746 -4.5498295 7.5452185 15.406005 -0.84560615 -2.7484057 6.177847 -7.6225758 0.59124225 -8.239951 2.2682543 17.951641 -4.180529 -4.544125 -1.0531474 2.2392275 -0.9105998 -2.0059373 5.8466234 6.44483 -6.532858 4.9397335 -0.37758952 1.5493777 10.945663 0.924126 10.713545 -1.3276653 -1.7399148 8.687642 -11.683433 -2.224102 18.180502 -3.9853654 -4.2888017 3.7579868 3.988866 4.104358 -6.4392967 -9.687993 0.61031765 -9.5716915 -2.3520722 6.2023544 -5.7834306 2.23668 15.116431 4.606378 5.0877104 -4.7401133 -0.87529165 -2.0103736 11.093447 4.084269 -7.3255553 5.674708 -7.1411104 17.165787 -4.8927546 6.5922093 -2.546386 -5.453816 2.4241974 -1.498616 8.6953945 -2.9616768 5.8457665 -6.270829 -1.7206774 2.129755 -12.74555 -8.350644 2.9618864 5.5206013 8.723688 -9.954297 -10.5944395 -6.0406823 12.418154 -11.2268095 6.8577547 3.4237473 -1.5335052 9.193735 -8.114504 -0.73244417 -2.4136622 7.1735096 12.868196 4.639644 7.4132495 -5.3048096 -1.8958734 10.994866 -15.4108 12.931602 4.476091 -4.1302943 9.644782 3.7408295 0.20206255 -12.986425 2.678545 8.900911 4.6939707 6.080411 5.006058 13.925937 7.469932 -10.124989 0.50922304 2.3338475 7.084175 0.44322547 -9.45949 -9.6275835 8.096541 -5.3640895 -0.38903993 -8.4758005 -2.9508028 -8.178664 5.1408668 7.8514442 -3.2486317 5.025497 6.5799904 11.337929 -4.8706555 -6.0907674 3.2337158 -8.843286 -6.503851 -16.37539 0.7949884 10.881682 3.3328652 -5.8687153 -4.256762 0.53387654 8.197801 -0.9928042 1.4780194 -5.8487225 -5.227649 -2.722787 10.55175 -5.5535126 -0.6440112 -5.555813 6.965666 -8.711114 0.7776604 8.134215 1.0828247 -4.291074 1.8818475 3.3790412 4.4931164 9.43178 8.643956 5.3137527 -9.683489 5.838423 1.850745 8.482722 -0.86485994 3.2326245 5.4109344 4.4554815 4.881041 7.471504 11.989251 5.5262246 5.2898374 7.237722 -0.22433017 2.2858598 7.527216 0.12706994 -3.60554 -8.929874 -10.756894 3.453814 1.5624003 0.4442575 -4.817719 1.9469739 3.453236 7.77022 -6.4633913 -7.301024 -1.745124 -0.43271908 -11.5058565 -5.4643817 2.5653076 -0.5653378 11.503469 -3.3472042 -1.1764562 4.062304 -4.2043457 3.6442564 4.027312 5.901685 0.031028686 -2.299667 -12.659952 -8.139844 0.22964488 -5.9965334 2.4827273 -8.516456 -1.1426313 -2.231617 9.042841 -6.227792 -5.9057646 3.2617464 1.4102303 -2.315003 2.7536125 0.48003948 11.674871 7.436495 -5.902953 1.6230327 -0.19234008 -10.344443 3.58267 -7.9718723 -0.26565573 -4.218098 -5.4542603 3.6291525 -3.1320996 8.922541 -3.0613966 -1.0479883 -4.286684 -5.363357 11.201452 10.459206 -0.49334034 -3.5899103 0.47005132 -3.2830343 -10.075857 -14.573418 -5.0607944 -0.33192462 0.023008391 0.71032435 -7.889104 -16.5204 -0.47244507 13.883267 6.882393 6.6355314 -1.1791036 16.454525 3.4399915 -6.7942834 -17.911488 0.9268432 -3.8896265 1.8238318 9.069498	17alpha(H),21beta(H)-bishomohopanol is a pentacyclic triterpenoid that is hopane in which a hydrogen attached to C-29 is replaced by a 2-hydroxyethyl group and in which the stereochemistry at C-17 is inverted to 17alphaH. It is a pentacyclic triterpenoid and a primary alcohol.
6971252	0.7757681 0.5978471 1.6471812 -2.1052265 -1.1716456 -3.0812862 -0.9822201 0.7236484 -1.6376585 1.1512665 3.3573122 -2.8221436 0.13691545 -1.1389382 -1.5763369 -1.4829813 -2.5132222 -0.036583126 -1.2254821 0.15648615 -3.6488194 -2.368231 -1.747299 -2.5335138 -0.30866724 1.2345238 0.83950263 0.79903924 -0.38562423 -2.0651922 -0.2573009 -3.693435 -0.9742769 1.4938383 2.0009153 0.6197029 -0.48488504 1.3920072 1.0651672 2.950819 -1.5128345 -2.7627418 -0.28771457 -0.13365164 -1.3947339 0.9633278 0.24802135 0.576569 -1.1435243 2.0103774 3.4464636 0.0011073798 1.2375722 1.661137 0.843694 -0.36601532 1.5122944 -0.65444684 -1.6500996 0.1804825 0.044905063 -1.2777034 0.7009362 1.787218 -0.8217431 1.180793 1.1832823 -0.4019977 0.6292132 -0.16916135 -0.08604022 1.1081018 -1.6737165 -1.2078228 -1.7112968 -0.033581883 -1.3618287 -0.07260037 -0.5721625 1.6605895 -1.2394133 -1.3066511 -0.5249056 1.3054322 1.2193224 -1.7213763 0.738315 1.7432151 -0.089081645 1.721909 0.08367552 1.0904129 -0.9343223 -0.025085002 -1.9085778 1.55387 0.3471886 0.46668822 -1.1203929 -0.54305327 0.79162246 -0.012745671 -1.5067614 -1.0441095 -0.950203 -0.6443832 0.28269866 -0.7026209 -0.7018071 0.92504525 -0.76377183 -1.9074302 -1.4916084 0.23370942 1.9065673 -0.003443718 1.0456653 0.54849416 2.3032212 0.80003136 2.3920465 -0.6160037 -1.9087459 -0.6879176 0.41590792 -1.8533887 2.407989 3.0293949 0.626904 -0.4498571 2.8692603 -0.058545124 -2.3466475 1.2730699 0.99400234 0.5924022 1.0632823 -0.6093364 3.3023112 -0.5573628 -0.59458613 -0.40359923 0.42677084 2.5212471 2.5871704 -1.9162697 0.789665 1.4792835 -0.07462768 0.8501514 -0.7868937 1.2674165 -3.2433238 -0.86867774 1.0754642 -0.40986395 2.069925 0.9370449 1.2410243 0.019210353 -2.3861094 1.0624163 -0.3426035 -2.5412002 0.8062143 -2.9412005 2.209608 1.0712953 -2.714315 1.7094885 0.11796513 2.476215 -0.06971961 -0.45632595 0.12520483 -0.7252235 2.8013308 1.7225872 -0.7343783 -4.1392055 2.3829606 0.92719257 -1.7279118 0.48505747 0.96046454 -1.019307 -1.9945803 0.59674895 1.2345647 1.981989 1.8356061 3.821061 -0.22737749 -0.6517056 -2.167595 0.5109352 0.39108238 0.87780964 0.6775836 0.1697742 -1.8248253 0.05069357 0.64567703 1.6888133 -0.48884156 -0.1337331 1.4487509 0.21396083 0.9235456 1.8126246 -0.7465444 -0.7070233 -0.016797459 -0.0709586 1.1134608 0.43963617 -1.7409174 -1.1962585 0.4639638 0.26752824 0.2500235 1.2855937 -1.1290267 0.8450932 -3.438443 -0.23979148 -0.77676886 -0.4060925 -2.130754 1.7959294 -0.6292653 1.8229821 -1.2821202 -1.0916152 2.5054069 -0.40780154 1.9067805 -0.5958125 0.14530592 0.7551822 1.3571153 0.6821728 -0.032798618 -0.74176174 0.79940337 -1.3761079 -0.7724877 1.3122385 -2.5574465 1.0673538 1.8285004 1.074914 -0.26282594 1.3761595 -0.51524246 -0.13329765 1.2468626 -2.4375405 1.3216853 -0.47431344 1.0550634 -0.6968381 0.5242316 -0.71895254 0.98564464 1.2706105 1.2954223 0.2622854 3.6926622 -0.006701976 -0.34744006 -0.23889136 1.3554848 1.5231175 2.244339 -0.7769569 1.2391152 0.2605303 -0.90928507 -1.3106666 -1.1056446 -0.13313398 -1.8806744 0.19600011 2.6299994 0.33170944 0.02379578 0.07583396 1.3505951 0.023364417 4.4383845 1.325041 1.3610992 -2.2513223 -0.39434502 -2.1747773 -0.97218823 0.032112792 1.6924638 1.0461972	L-alpha-aminobutyrate zwitterion is an L-alpha-amino acid zwitterion that is L-alpha-aminobutyric acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-alpha-aminobutyric acid.
123802	-2.0144582 6.812845 2.6273026 -4.243314 -4.4972615 -10.912349 -0.5805131 0.213114 2.0316913 3.2232506 2.8281653 -3.266523 -4.105936 -0.18290764 0.30261034 1.3134915 3.846223 -2.693185 -12.674287 6.705872 -4.5408907 -12.551117 -6.5887003 -4.1574726 -2.7550414 2.9174106 4.031159 4.7034674 -0.91988915 -6.283554 1.8891498 -5.936478 -0.24698009 6.501722 7.6960115 4.473556 -3.6700907 6.970706 -1.7206236 2.8437986 -6.6771917 2.8562868 2.9286606 -0.89373887 -3.5562615 0.9687676 -0.3998292 5.1955323 -4.6659293 9.304996 5.7710457 -0.485874 4.3468537 2.1508133 4.7124195 2.766437 0.463378 8.787451 -1.2334718 -2.7933898 4.544632 -5.592764 3.6304886 7.746415 -4.5266113 -1.0031792 5.891728 2.0368228 -0.61046165 -1.8239431 0.46377382 4.251162 -6.960978 0.33573198 -0.31337577 -1.8164475 -5.188596 5.337961 1.1998241 2.9625857 -6.8028646 -5.5539327 -1.9142761 3.6204953 4.9608674 -4.939161 4.357982 2.3414676 7.845939 -0.14604618 1.0037746 -1.6887356 -0.6825739 4.0128975 -0.6952507 5.0576386 2.9759717 0.79347694 -4.1335325 -1.7107611 6.040771 -1.2289925 -8.3637295 -4.172405 4.5875883 -0.84264123 -5.1072507 3.5826347 -0.7643394 5.1123304 -4.0501003 -0.9332593 -0.011410363 -1.0284123 9.074443 -4.9500194 -3.585222 4.289354 4.1613355 4.686252 1.315747 2.5183287 -7.144661 -1.1124996 4.483631 -6.105589 6.591504 8.756774 -5.4832025 5.117188 0.881313 5.537979 -10.700772 7.750065 12.565679 -0.69079405 0.6537385 -0.63555956 14.85786 5.192023 -2.8634083 -1.1915219 0.43519023 4.737792 9.914817 -9.775352 -4.9910216 8.462488 -4.1740046 0.90894717 0.9378759 3.1842268 -8.010727 2.8605385 2.8479521 2.379364 11.219619 6.6514397 9.323038 -3.767051 -9.4700365 -1.7118807 -5.5592074 -1.971267 0.622597 -2.5519238 14.6117115 2.7219977 -7.1956577 0.81377226 2.1016417 5.554696 5.571341 -2.5766444 -3.5738332 0.9822387 12.016684 10.875553 -4.2329254 -3.1687028 -3.932276 -2.787092 -8.598077 4.740944 2.4553115 0.710419 0.22883527 -0.48676372 3.3549678 1.5464389 6.234434 5.1967974 2.7280855 -0.3352908 1.2482603 4.4246364 6.664467 2.6421225 1.90979 -0.012807816 -0.5563787 1.4700124 4.2082143 7.01109 3.0835314 -1.0995017 2.4198384 -0.6279968 2.2347913 4.226717 5.260164 -0.6784682 -2.3087294 -1.1704468 1.6653507 3.2061996 -4.2261734 -1.1687374 4.9962635 -0.7791672 0.38474798 1.9428998 -2.319622 7.011879 -7.3783765 -2.8134422 -3.9717374 6.161043 -2.3808863 4.542135 0.6649314 1.2289579 -1.5753591 0.16213241 1.3550571 -1.8982452 3.0620582 1.2305912 -8.047182 -6.4889383 0.095335975 0.007040456 -2.2249074 -1.0824918 5.8945603 -1.6417571 -2.286975 -1.4691211 -3.6297085 0.092741296 6.9272275 1.7352351 -2.694021 4.5898886 1.6534553 0.38934737 2.9564185 -4.4300656 -1.7581569 1.7715366 -2.9501836 -5.3528743 1.0199144 0.13320743 1.1403804 -1.5491729 5.0792055 1.3135607 6.828046 -4.9537725 1.7415371 1.52252 -3.1337047 1.4116136 8.403089 8.127851 -3.1838527 -3.871006 0.6773368 2.3686848 -2.5135155 1.6577345 2.3761277 1.0485611 6.189736 -4.3810697 -4.7224894 1.228586 7.2912183 1.9851078 6.805345 -7.7815504 12.07304 -3.972304 -1.6543326 -12.118345 -1.3290268 -2.2386715 6.908803 5.034323	N-glycoloyl-beta-neuraminic acid is an N-acylneuraminic acid in which the acyl substituent on nitrogen is glycolyl and which has beta-configuration at the anomeric centre. It has a role as a mammalian metabolite and an antigen.
5288393	0.38335928 5.6779575 1.9482685 -3.5969305 -4.93871 -8.9872265 -2.76082 1.6028699 -1.3681804 0.951198 5.0102544 -5.3555827 -1.2294312 0.76609397 -1.7045517 -0.7856525 -2.8855739 -0.9806974 -7.547921 2.9601836 -7.2130013 -6.695631 -2.5674016 -4.9136515 -3.1866336 3.0876584 2.6185625 2.8338287 -1.5527517 -5.8748956 -0.8102693 -5.583523 -0.9560977 3.080375 3.8393073 3.313676 -1.1779257 3.0066116 -2.399498 6.7883177 -4.3812943 -1.1755385 -0.96292543 -0.70468265 -2.2083194 2.3333364 0.14167926 1.746578 -3.6034799 3.1888738 6.2797503 1.4468468 1.2561561 2.4562926 4.221579 0.92248386 2.651685 2.035449 -1.721349 -0.28065354 0.0020338148 -3.5901155 2.603178 2.7541006 -1.4553169 0.992223 3.9675527 0.28586823 -1.179323 -0.10011229 2.738778 5.111903 -3.9784856 -0.8886076 -4.6682405 -1.1727335 -3.748967 -1.0156852 -0.13293308 3.6867423 -3.385825 -5.0703344 -0.67216104 0.8457496 1.733535 -4.8506618 1.210375 4.992235 2.6878874 1.9743876 -1.0312896 -2.668794 -1.4970176 1.927842 -0.43239963 4.2617574 1.0811299 0.026451722 -3.8624063 0.44444573 4.008103 -0.69399565 -3.836903 -4.5866446 -0.2574603 -3.7913308 -3.5629163 2.6926842 -0.6348083 0.3878916 -1.1540455 -4.511935 -2.4556017 0.44637847 3.6969748 -0.9873425 -0.5659128 1.2690879 3.29533 2.180629 2.8904767 0.10263724 -4.8881755 -1.3288345 0.8065398 -2.249561 4.3660336 7.585135 -1.6956882 -0.17448322 3.6509476 2.136073 -4.722082 1.8350319 4.9499793 -0.62632525 -0.5137592 -1.934864 7.4123893 -1.1499368 -1.6137935 -0.9112465 -0.25352257 4.7526836 6.3482237 -5.955777 0.40058124 1.6711009 1.2641306 0.22112158 0.028119504 0.7829217 -6.331689 -0.4496979 2.8986518 1.4279897 4.977081 2.0540247 2.699615 -0.61039215 -4.528821 1.586622 -0.19364989 -4.161259 1.3867846 -2.8062272 6.262369 -0.2772518 -2.0171535 2.2151408 -0.99560463 4.603898 1.4357078 -1.280987 -1.7123932 0.28144544 6.568112 5.9695535 -1.5423542 -7.3167567 1.1656635 -0.6618465 -5.8176875 2.0902023 0.66279215 -1.2677066 -1.9956462 0.41715235 3.3947814 3.062999 3.7064674 5.6577864 1.9525551 -1.2570107 -1.1904904 2.0525458 2.5083146 1.5842975 -1.082483 -2.7983394 -2.455358 2.021778 2.5463784 2.4033039 2.4937935 -0.70186657 0.8401933 1.023206 3.8015506 1.377991 3.36586 -2.0448883 -0.91364074 2.5037825 1.0881946 2.0893729 -4.1252875 -0.75731903 2.6788118 -0.583726 -0.6411779 0.92032236 -0.8366271 2.3904452 -5.9451284 -1.2057321 -0.9795972 1.7539103 -4.2776866 3.420711 0.31650105 3.807204 -2.108622 0.080728576 3.699604 -4.1311755 1.8462327 -1.4925036 -1.9177222 -1.6629583 1.3024042 0.028592579 0.2978583 -1.2769756 5.6395965 -0.68803686 -1.985045 1.0044345 -1.8478457 1.6089656 4.5327277 2.8744152 -1.1411678 5.0503893 -1.3563932 -0.28621626 2.7355797 -2.3812127 0.82840097 2.116704 2.9331915 -2.9756005 0.17108476 -1.1068579 -0.84850407 2.3042269 2.1680076 0.51860577 5.1050534 -4.0957217 1.7650993 -0.40000975 -0.8939558 3.1441047 6.628722 3.7353306 1.4316354 -2.9157822 -1.8069333 -0.39749902 -0.9830011 -0.33597404 -1.2472262 1.147737 6.8655996 -0.74724364 -1.5394707 0.76352024 3.4017715 1.7233095 6.0837083 0.19197814 5.4346952 -6.9297495 -2.149491 -5.2440677 -3.6164284 0.84259194 5.4298983 1.5597053	D-glucarate(2-) is dicarboxylate anion of D-glucaric acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a D-glucarate(1-).
6337622	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Tin-119 atom is the stable isotope of tin with relative atomic mass 118.903311, 8.59 atom percent natural abundance and nuclear spin (1)/2.
135411330	-0.29595205 6.9457984 -1.9695361 -3.914825 1.8919704 -6.9849596 -8.878105 3.2078574 -6.236699 4.299918 8.250043 -5.8973303 2.9566045 7.8375072 5.155482 -2.8680665 2.1450148 1.9917467 -9.465536 4.4056993 -4.2872286 -1.2833121 0.6568248 -6.754966 -0.2711458 -1.5900359 -0.013283014 7.4004345 -2.2735472 -4.148189 -1.5722837 -0.74697423 2.433648 2.1084766 1.4764163 4.051543 4.6537647 1.1965486 1.0357469 -0.691993 -2.1012828 2.6428294 2.1062088 -3.4379492 -1.6740682 -1.6283545 8.385134 -4.218947 -1.0806599 1.2387258 6.758917 1.1180598 1.7845032 1.7404681 -3.745574 -1.372607 -5.0335402 -4.379317 -4.2114873 0.14073724 -1.3490328 0.91900194 -0.8244722 1.5770668 -0.9698544 2.013913 -2.4756057 -0.32727456 -1.503042 1.1259662 0.7948303 2.0596836 -2.5743494 0.6632255 -2.0809288 -1.3735434 -5.1718717 7.2835197 5.5457153 6.944884 3.2710943 -2.905138 2.4269993 -0.74327415 -3.8926356 -0.7741313 -0.37854645 -3.480101 6.3210516 -2.648261 -1.1300908 -8.178103 0.883835 0.5452503 1.3122245 0.54543054 -0.8951442 -0.3972316 -7.7112303 0.37527084 -2.526774 -4.1318984 -4.211886 -1.8592036 3.0298507 1.7046001 0.5417296 -4.421954 2.7328854 -0.61172974 -2.1048272 -4.4337525 -5.4043255 -4.4777875 6.7550817 -3.8846745 3.766291 2.579234 0.6937076 6.184677 2.2143757 -1.8768878 -4.3220215 -1.5271884 9.278143 -6.548644 4.11831 5.564794 -0.42286074 0.5851187 4.1399264 0.5107511 -7.522399 -0.5513041 5.8471212 3.8804195 -3.0326216 -7.3006945 -0.26809496 5.201476 -1.7256908 0.65097487 0.118792206 4.4883046 9.171863 -5.7195497 -1.9717678 1.1349027 -6.5698123 1.1216556 9.456917 -5.773279 -12.152404 2.5867832 -2.0492153 -0.5140493 0.668272 -0.46383563 0.850057 -8.376078 0.20525321 -0.33877257 -2.5839994 -2.4635692 6.71486 -1.5190334 8.90249 4.2104087 -1.5761204 -3.5721817 -0.72806305 -1.2472472 5.682867 -0.48821712 3.451408 -2.3680663 4.0266128 -2.718176 -5.344319 1.0777776 8.316255 -1.6347233 -5.8812013 -2.5563817 3.714096 -0.07139774 -7.7160664 1.6392357 -3.78973 -1.003266 8.031587 -2.2357385 -0.8068012 -2.7529726 -4.3713408 -1.2676259 4.1315837 -1.0811858 -0.45659825 -0.97080463 3.385112 -9.419127 1.3404613 2.1236165 0.6877568 1.3822756 0.8536277 -4.0788984 8.583463 1.9237585 -1.1714463 8.768864 3.430826 2.6769753 5.3730316 1.731527 -1.3176132 2.403449 -1.4962534 -4.148328 2.5818172 -8.925374 -6.9614944 -3.7264385 -6.9030056 1.7518446 6.610607 -2.76705 2.3118267 -3.0353446 2.2820528 9.657424 3.3542082 -3.0349002 -3.546752 -1.3259155 -3.8741782 0.1496082 1.455678 -2.1512296 -0.5720725 -5.9208975 -2.6215856 -0.54400146 -0.57178336 -0.7224256 1.6419551 0.19993627 -3.9516973 4.0629883 1.0345013 6.671977 4.094331 -1.4893126 -3.9414358 -0.7645223 4.1427703 -3.813603 -0.3538278 -6.960964 -1.309066 -3.4957082 -7.9090466 3.2785337 -7.089911 -0.042347006 -1.8230302 1.1532066 0.9893714 5.4508348 1.9332751 -1.8833642 1.257429 7.569804 7.891056 -3.8536704 4.6893425 6.319187 1.0390565 -1.3066382 -6.8321056 -6.4704328 -3.9951031 7.7316566 2.5747385 -1.9711899 5.671981 -1.3131256 3.9773173 0.3815765 0.058466747 1.8758974 4.4461803 -1.3860552 1.9328356 -2.61774 1.8176423 1.4108086 0.62973213 3.2244275	Quininib is a styrylquinoline that is trans-2-styrylquinoline in which the the phenyl group has been substituted at position 2 by a hydroxy group. It is an anti-angiogenic compound that exerts a dose-dependent antagonism of the cysteinyl leukotriene pathway, preferentially antagonising cysteinyl leukotriene receptor 1. The major species at pH 7.3 It has a role as an angiogenesis inhibitor. It is a styrylquinoline and a member of phenols. It derives from a trans-2-styrylquinoline. It is a conjugate base of a quininib(1+).
135398611	2.9978628 11.23938 -1.4142532 0.6372324 0.7665115 -7.2267604 -3.0054684 6.3889055 3.423368 2.947033 6.3813577 -5.719723 -0.5876447 7.7467055 -0.30701134 -3.438752 0.08503309 2.360613 -11.25955 4.416813 -8.081878 -6.117736 -7.090656 -2.9892774 -7.975043 1.6404499 -1.3975887 3.860782 -2.5678954 -4.095881 -1.3190047 -1.0420431 2.9405284 6.5951405 7.8007402 4.7117147 1.5572788 2.9017642 -1.2976466 -2.297563 -1.7588603 0.81997484 -3.4322116 -5.6138544 -5.1790547 1.3263565 4.6024632 -0.6639607 -1.2629004 -2.6099389 9.427034 -3.5221682 4.1692705 4.57191 4.4169583 -4.0451093 1.1951437 -5.07715 -7.8647976 -3.2074957 1.4755133 -0.5987017 1.894858 3.6252682 -0.78082633 0.3054123 2.3093593 4.8132415 1.6459309 -0.5455107 1.8864186 3.1871243 -9.28399 -2.7576966 -0.6994845 -0.24914184 -6.7180624 4.770984 6.1622458 4.2257276 -0.23004308 -7.6868415 1.2301081 1.4565382 -2.4482582 0.42932206 6.9691935 4.465396 5.7286854 -3.958443 -3.284099 -0.9534961 2.2775612 -1.4796951 -6.24887 5.156613 6.1060905 -3.3702924 2.2774115 0.8994975 3.8694286 -0.2656915 -7.303701 -2.180573 1.5811462 -3.6175046 3.774831 -1.0647192 1.857603 6.8040395 -6.4060855 -4.10099 -4.137779 -1.758521 10.971391 0.91665804 1.1505744 -4.1265903 5.49969 4.290971 8.139692 -2.269883 -15.679612 -1.4424422 6.023799 -6.177324 12.050104 4.8436584 1.7102913 8.559353 5.7119164 0.33170563 -9.183252 4.0776343 12.611511 1.1238126 8.14749 0.018599942 9.497115 7.7196507 2.0037098 -4.6348405 -1.2076116 7.8385115 8.126016 -3.4399085 -0.56799686 11.202933 -6.8581443 0.9479235 5.80636 3.6813173 -16.239931 -3.8663042 -0.7410149 -0.21772243 10.984441 6.3525376 3.4177268 -5.8350067 -1.3634834 2.3028965 -11.593699 -2.6248453 4.5105276 -8.279979 8.365996 3.0245245 -5.4686103 -1.2213413 1.2402368 0.8577083 5.9286175 -6.232033 0.96905875 -3.3026102 7.250785 3.214823 8.017144 2.685635 -1.6128827 -0.8668562 -1.7521334 -4.2344813 4.6562953 -4.8212304 0.20292452 2.5330794 4.131684 -2.7603176 7.254452 7.633043 0.6028608 -2.2056978 -7.3434477 1.7443926 2.8226044 -3.5020635 -4.3534117 -2.0417445 -3.56497 -7.1525693 5.8276587 7.993326 3.4037151 5.5516963 1.1125522 -2.5738912 7.382124 5.5864453 1.024981 5.040715 2.685096 4.6149483 2.8581054 1.5632498 2.45207 4.4132104 2.4990203 0.62840706 -0.49206525 -12.241153 -4.133052 1.1556647 -7.7190356 -6.7650595 2.950145 -6.867792 0.039292984 -4.6847315 -3.378822 6.0555854 -0.028038144 -1.881399 0.7182316 -1.1409662 6.851964 -2.8216681 4.368908 -0.8399454 4.8944063 -5.5083537 -3.2120843 -3.3330357 4.440687 -2.9435475 2.7815578 1.5737073 3.6052048 0.738274 5.839418 0.96661514 2.8361692 2.6795402 -1.0119447 3.6276674 1.7136543 -8.756856 0.18438889 -2.6290066 -0.34943694 -2.8949554 -3.8746674 1.4893826 -1.3150812 -1.0017501 -0.5885881 0.42437214 2.3934503 0.062265895 0.6749978 5.7220035 4.0781364 -2.0728672 7.7802496 0.8013777 4.9457726 -5.662655 -0.022597615 -0.21469286 2.0303996 -6.274399 -4.86406 1.0317184 5.3380036 -6.207373 -0.597656 -1.430936 1.4264762 -3.8296049 2.6778352 -0.8473116 5.4753137 -4.128002 1.6442366 -3.283553 -2.5748715 2.7553093 0.8134573 3.6303017	(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate(3-) is trianion of (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate arising from deprotonation of the three diphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate. It is a tautomer of a (7,8-dihydropterin-6-yl)methyl diphosphate(3-).
32739	3.2896616 5.001162 1.0844002 -0.3345117 1.749151 -0.29398918 -1.8876537 0.29197454 -1.6131301 2.644883 6.8941164 -3.7295935 3.0821257 2.2072763 0.42009723 -1.4997861 1.2075838 -0.3124472 -5.841371 4.947218 -2.2616484 -0.8040079 -2.7104523 -2.4132504 -3.8857198 0.8384586 -1.3463087 3.556239 -2.0075986 -4.070424 -1.1543463 -0.45491326 -1.8904033 4.2319746 3.9389057 0.9770067 -0.40335146 4.048811 1.5431613 -0.80335927 -1.334126 0.061620556 -0.65087414 -1.3900844 -3.0511878 -0.88999987 2.3525395 -2.3482447 -1.14572 -0.32143158 4.5774837 -1.1257209 0.8651333 2.4504073 3.247941 -1.9276326 -0.23089978 -2.1370807 -2.7367663 -0.8965189 -0.94704264 -3.3859377 1.876124 7.1845484 0.9297106 1.1128061 -0.41193044 -1.0532724 0.8808235 1.2317516 -1.4094726 0.11095682 -2.7868388 1.5682256 -0.108676426 2.298834 -1.9870884 1.9376094 0.54536474 1.2923712 -0.9140861 0.797231 0.52434903 1.8979976 -1.6109594 -0.66380006 2.2769358 1.3966491 5.2128386 -1.8068337 -0.5951666 2.013799 1.7729762 0.86215043 -1.5021377 1.1247312 2.9343007 -1.0706732 3.6042356 1.0894513 1.6312479 2.4305992 -1.2189978 0.85377437 -2.8588672 0.5231615 3.1130893 -2.437759 -1.4355242 6.727241 -2.2615404 -1.7981151 -3.6773252 -0.3643591 -0.66026884 1.9857037 -1.4414167 0.5528896 1.2206147 0.16042084 2.6857052 -0.7006732 -3.5811994 -0.7285292 2.7602143 -4.6910357 5.2841787 1.9119061 2.0761828 4.8887773 4.303931 -1.7619443 -3.8353949 5.723009 3.0880058 0.13804823 2.3177161 2.1848147 3.7210367 2.1658092 0.036145397 1.7843302 -1.1382638 -0.22643203 3.860289 -2.958149 -0.86345613 4.989686 -2.185996 2.3211303 0.5731591 1.1752338 -3.2684302 0.1372574 -0.7729005 1.5010066 0.909605 4.27719 3.4060419 -1.7713313 -4.2139783 -0.99191725 -5.5743876 -0.11059022 1.8958257 -1.8920063 5.8189363 3.865822 -4.55334 1.4216723 1.9768734 2.4298735 1.1735584 0.98197645 -0.51423854 -1.7888068 6.29781 1.4201314 -0.57554233 -1.4287314 0.2577897 2.3002017 -0.4412348 -0.50616807 2.3293273 1.3583423 -1.2649393 -0.18859991 0.21729097 -0.29563046 1.5574945 3.2719293 -0.52674377 -1.9504827 0.5891732 0.5702109 0.7978844 -0.8405212 0.023638055 0.42263407 -1.4527942 -2.0217035 1.7678785 2.4792016 1.5624627 0.08793223 -0.2204307 -0.36611986 0.9141077 2.5992036 -2.393321 -0.047242895 2.319614 -0.528713 0.42856476 2.8930316 -2.3990936 1.9558676 2.9625812 0.7175206 -0.9679483 -1.6836008 -1.0225018 0.93671745 -5.243962 0.029044349 -0.90114206 -2.077559 1.2472091 -1.1165061 3.767645 2.601054 -0.5860412 -2.30656 0.07485696 2.2971807 3.09752 -0.5913443 -0.5846632 0.6971766 1.6227416 -0.53865373 3.0601923 -0.7232382 -0.6214567 -1.5811574 2.7407298 -1.9373811 -1.3680532 0.7734904 0.31836134 0.15295857 3.1107366 -2.7903214 0.4211168 0.093604535 0.027033336 -2.2509992 -1.4307109 -0.8447541 1.4511187 0.76229626 -3.8008428 -2.1437845 3.25263 -0.9795104 1.5326227 -0.47760707 3.031914 0.31155592 0.7092943 -1.2500724 3.9196734 -0.76913583 4.515834 -0.45601824 1.2290084 -2.3548152 2.3996563 -1.5935113 0.91155916 -4.071972 -4.2795534 1.3991847 2.7172244 1.0231946 2.6389263 -2.3295789 -0.18946418 -0.18053421 2.36252 1.5401112 1.4348891 -2.2996528 3.8243043 -0.97822607 -1.728259 3.0558033 -0.20096047 1.4120343	Chlormephos is an organic thiophosphate, an organothiophosphate insecticide and an organochlorine insecticide. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor.
71627210	5.0633554 8.131046 3.0700207 -6.941045 1.8655485 -7.4304333 -3.147601 7.8843327 -3.4850147 4.367111 7.914766 -7.863964 -0.002256997 -3.2243614 -2.0533314 -5.24761 -1.5638398 5.428144 -10.7885 0.3271409 -7.94651 -5.3126116 -1.7680688 -12.142543 -5.114554 6.746987 0.18984196 7.840146 -7.0131297 -6.457129 0.06381081 -5.4303856 -2.051449 6.1660485 7.9475317 6.2609124 -3.834555 14.6037445 -2.8427923 6.335298 -4.789627 -6.8705425 -1.6922885 -4.444476 -10.23508 1.0716344 -0.87607986 3.1391988 -1.7200325 5.435043 10.305065 3.1173027 6.82677 5.964687 6.9721165 -7.427091 2.1726527 -1.9648256 -2.210098 -3.9956095 -0.5758856 -11.762538 2.4090796 12.764947 6.509868 0.96183616 1.0876129 -2.5674381 5.287639 -1.193007 -0.29371324 -0.11522251 -6.6339426 5.9619007 -2.8716385 0.68578386 -4.061017 6.1250634 1.8866688 2.4785075 -6.6273675 -3.7026465 -0.02459114 4.995106 1.6401527 -0.900683 6.666383 6.037641 13.4304285 -5.4939485 1.6677966 5.8489113 5.2753344 -1.9982744 -0.9577737 0.5561046 5.279804 -1.3060603 6.916516 7.004208 7.3529863 5.256394 -5.8188 -1.8350722 -10.393615 2.9257562 1.4560273 0.13179655 4.2068205 10.014068 -5.688751 3.0867689 -8.179297 -0.82716656 4.212755 0.9582985 -2.6384294 1.9562881 7.1063275 7.889985 13.209446 2.9668117 -11.355837 -0.96027905 4.545588 -14.998905 8.94314 12.255625 2.1219263 7.8275814 11.505346 -5.7273846 -5.4913697 5.718657 9.144025 -1.5077558 6.268944 3.0310018 14.801968 0.38467142 -6.2123055 0.22739056 -1.4559788 5.6822557 13.348173 -16.390013 -3.371934 13.320017 -8.497921 2.403318 5.1565633 1.3825114 -8.838462 0.96657413 -4.646565 4.958989 8.083169 12.929903 15.75312 -1.1775193 -10.949954 2.942535 -7.550591 -7.9662557 8.330173 -0.92650187 8.554915 8.442958 -8.062739 7.5719337 6.3531723 10.68064 -0.18750079 -0.6240662 -3.3161852 -1.6219062 15.697597 6.4242945 -8.465494 -13.245093 0.45425287 2.0245566 -6.1808896 0.7401945 6.422255 3.8962984 -0.85235167 1.2289325 5.8801436 8.571774 2.2397006 14.786527 -2.1479802 0.034419388 -2.2265742 0.5380935 2.477539 6.5915666 2.0668478 1.1626148 -9.804 -2.1725478 4.948486 6.2232666 2.8848052 -5.875883 0.7879655 1.3854436 1.8155985 3.723952 -4.044039 -1.9226543 4.2847605 -8.373286 -1.5406702 -0.6576567 -6.2938156 -0.84811354 12.018634 -2.760827 -4.3625 4.6631165 -5.6150904 5.917219 -18.603193 -0.2420196 -4.5271387 1.0810335 -6.9081945 6.2070704 0.13017088 4.4185133 -5.2853007 -5.427856 1.6167849 -0.23178615 13.512543 -1.1686393 -4.579223 -0.027303211 0.8362321 -2.356152 3.8227654 -4.539317 6.923819 3.1279407 1.6586903 -1.4038169 -1.9380394 7.1188655 6.255373 -0.7817853 -0.5992152 0.7994758 1.0826265 -2.497845 5.5084233 -9.491832 -6.183493 -3.5980692 2.870521 -5.4578533 0.95096534 -5.4556146 7.2515736 -1.3292617 -0.53080034 -6.7361913 7.8460026 -4.6500254 -4.081974 -1.9059023 3.2928782 0.41333893 4.4673524 12.794084 -3.577054 -8.545855 7.257245 -2.0985801 -2.6519022 -3.2136366 -5.0827584 -2.545394 10.087479 1.943607 2.5962489 -2.325197 6.1226954 4.570578 10.279164 2.789587 7.6494274 -1.935824 4.664865 -7.8602047 2.7388785 0.7135249 5.468857 7.000374	1-heptadecanoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecanoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-heptadecanoyl-sn-glycero-3-phosphate.
71464608	0.064410806 5.3530025 -2.1479242 -9.862928 3.6870406 -12.92496 -3.8265696 6.7569537 -7.888161 5.246293 4.9745636 -12.742798 0.5344595 -7.9874988 -4.4741354 -6.6047773 -0.92425936 -1.1615267 -12.444779 5.571637 -9.373858 -5.7668476 -5.930592 -12.052339 -3.0825405 6.07117 4.8326554 5.2606754 -7.1784945 -10.120973 -0.5041966 -2.967627 1.024902 9.357176 4.149704 4.4651423 -5.238457 9.149167 0.90599585 13.251441 -5.2498016 -2.4107373 -4.8050175 0.9389422 -14.955405 -0.8658745 -2.830528 3.6475198 -5.6038795 7.900696 5.2238054 3.929526 0.8328786 6.239417 6.637294 -2.767866 4.7119617 0.76428616 -1.3170666 -5.5348916 0.111169025 -5.7225447 11.084528 6.5512 -5.686472 6.03739 5.5695114 4.134728 -1.1951346 2.5991182 3.4253092 6.6541076 -12.16155 1.9673707 -5.7041597 -0.894224 -4.9564404 -1.441931 2.1342857 9.773646 -11.808204 -7.6587105 -7.3746367 10.653591 6.695259 -4.945194 1.3702788 7.8233447 8.502522 0.33569664 -1.7565427 3.936257 -3.1518462 6.201073 -2.2555852 -0.65199506 0.2755881 -4.9618535 -1.747906 6.6048183 6.0240555 6.651691 -5.927054 -4.4442525 -0.18312244 -4.430226 0.3129412 1.1363459 -0.17288226 9.560934 -8.139066 -1.458141 -9.458439 2.552355 4.161365 -5.2347765 4.3806515 5.0006075 2.886185 8.819843 6.033095 -1.3086296 -8.262538 -0.16166429 2.7942812 -10.025546 12.2060995 13.671835 0.7618034 4.956578 15.329599 -1.5332963 -5.0818195 10.242403 7.5193124 -5.8862224 -3.1621199 -0.20684516 17.875275 -0.8631197 -2.9880495 -4.4766197 5.8084064 8.364884 13.1942005 -13.73216 -5.2693996 11.72188 -12.61569 0.8828385 5.2645426 0.7599728 -2.7997231 3.2391174 -2.6402173 1.9129183 11.740404 8.3290205 11.3312 -3.1655436 -12.72439 -0.8883304 -5.709925 -8.248131 6.029747 -8.481832 14.664355 5.3315682 -5.120556 0.5939595 -3.5282545 6.154778 3.0855339 0.5660918 0.112609625 -4.917038 17.519459 11.350469 -14.945858 -18.427183 8.239602 -3.2945387 -5.8006573 1.619311 10.600983 6.17687 -2.499748 -1.9023548 7.7383065 8.444954 13.079322 10.757085 1.2274611 -4.9031343 -7.9556904 4.6610823 4.5693283 5.7376275 4.7036996 -2.594403 -9.599021 -7.7184515 4.000249 6.9071903 -0.5108643 -5.619202 5.6761804 5.8236427 5.662218 5.6561174 0.016526744 2.8121376 2.454612 -4.8770304 4.3244014 4.6488295 -9.806728 -1.4096645 6.5853667 0.17872989 0.2420953 4.5516396 -5.2632113 5.8551693 -16.056562 1.4800456 -6.6420665 0.49323624 -11.0279 7.89183 -2.638318 1.7129143 -12.589016 -4.0653534 3.0154178 5.9803114 9.344854 -0.99748766 -0.48327872 0.74740887 6.5668583 0.22515374 -0.67598736 -0.46447316 2.9505875 -5.213476 0.5672655 -2.3728383 -3.9387705 6.521713 11.619336 2.7791605 -2.155498 7.8170395 -3.4836657 3.3290787 9.60171 -10.493882 2.3389559 -1.8849331 2.6319072 -9.870626 -1.5352061 -2.8268743 5.516303 0.60263115 5.927692 6.980266 9.388429 -4.7685437 -7.9127483 1.649998 6.775457 4.38414 6.9536614 -0.004339408 -2.8077502 -0.23666415 -2.3937328 -0.9684698 -5.776413 -3.437944 -1.476884 -1.239694 10.644928 -2.2767901 2.3193636 1.6923536 3.9955006 -3.7671382 14.092815 -4.345926 7.0287585 -2.7607632 -1.2806724 -11.134924 3.374677 2.3599627 7.811491 7.0439086	Arg-Lys-Cys-Gly is a tetrapeptide composed of L-arginine, L-lysine, L-cysteine, and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-lysine, a L-cysteine and a glycine.
71300448	8.136119 7.650883 0.33630577 -9.020593 -4.5492344 -5.382657 -8.81393 7.264125 -6.129917 4.387996 5.560606 -6.9915667 -4.9536233 3.9928458 -6.1322722 -4.798976 6.8362894 1.5616117 -0.56769264 5.5282803 -9.62438 1.4186265 -14.600099 -13.2354765 0.40379804 2.6126509 5.0202427 11.978302 -6.324747 -6.2492304 -3.909161 -4.2653637 -1.3604558 7.463834 2.2315807 0.7072467 4.036053 8.69587 -3.8581147 5.595839 -9.95863 -6.4834166 7.773769 3.329267 -5.4411287 5.8368063 4.371242 -8.791784 -3.2310107 -3.5109131 7.632083 1.3468302 3.725904 2.3616276 -1.8972199 2.2870252 2.2240515 -2.1573431 -6.02007 -1.4636084 7.935769 -5.6285043 -2.3565984 6.7796097 -2.056191 2.1191907 -0.33206087 -3.4778404 3.7539659 0.39549387 3.4379857 0.6899048 -5.685161 -4.8215933 -5.0080614 -2.467108 2.515904 7.1595287 5.6379867 6.2966065 -6.838391 -13.193688 -1.9596394 4.2886243 5.661369 -8.2658205 -0.19397292 9.669883 7.4906797 -3.946706 -4.4360704 1.3580595 -4.496379 1.6095592 -10.425355 8.107989 -7.1269116 -2.400544 -5.0515146 3.2610533 3.009751 -7.687002 -8.610364 -4.9978657 -6.414266 1.1752192 -2.5636168 -4.6396475 -1.1316696 6.29393 -1.2349004 -0.8991623 -5.4610105 1.1178813 11.679733 -5.2906995 -0.5495036 0.3842577 4.933697 5.8383327 3.6972451 -3.1634367 -5.7858253 2.3899565 1.157763 -7.5154195 8.5646105 10.664967 3.2907743 3.8971937 5.057477 -2.8379295 -14.8375025 8.160022 8.274738 1.9940479 4.0796366 0.43034887 11.8840885 0.64945966 -2.6105795 -0.7679884 5.0762835 7.490877 7.493196 -5.046475 -4.681278 11.323993 -0.59815687 2.729125 2.1591468 -0.9668451 -2.5694513 -5.220164 -2.003824 0.87706 5.050999 4.847408 7.8387465 0.7624743 -11.928656 -1.2986555 -12.226738 -7.5341196 -3.8489525 -14.364567 12.746505 4.7670145 -3.740777 3.1616569 -2.970462 -3.1743624 7.3271503 -0.895164 2.5492682 0.7826835 3.2938669 7.114693 -4.7711387 -2.8033447 9.940883 1.6771027 -4.3037405 3.8955135 4.4412656 -0.7674484 -1.0248291 5.939015 -0.83752847 7.700534 13.653845 2.5519218 4.288188 -0.238617 -10.964901 2.777176 0.5246477 1.8163859 1.806748 -0.8175938 -1.2206135 -2.0914 1.2406853 4.869279 1.7339591 3.2546415 7.7889853 -0.21018726 1.1209477 8.199682 2.9151845 -3.0643117 -0.028345294 1.212151 9.247651 -5.659277 -1.9679186 -11.842687 -2.9805055 4.6113725 6.9654436 -3.375212 -7.267579 -3.136409 -9.565951 -4.884039 1.0631901 -1.8728782 -5.7911043 0.44964397 -2.1435432 -3.167139 -2.2926686 -1.8175359 6.03559 2.5180688 3.9024172 -0.124442846 0.71015096 0.022773623 6.3747973 -6.6253557 -10.693457 -2.2545419 -1.2637577 -5.583047 0.78033257 7.620139 -7.457844 0.7014416 16.520649 5.529235 5.455165 0.62386006 -5.479511 2.127636 7.574572 -5.411633 -0.41770762 -10.882709 2.6963823 -5.0375853 -0.23900113 3.661284 -3.155476 1.2630825 -4.552025 -2.8395505 6.6503725 1.5950294 -5.597667 4.5682483 6.517522 8.647802 11.534674 -4.845902 -3.528187 -5.2179136 -15.13347 -3.5909562 -9.959255 0.13144279 -5.743031 -4.8283944 4.5675025 -2.987367 3.3872232 -2.1140273 1.1689749 -4.556666 10.611656 -2.9627025 11.4349575 -5.35144 -0.39256373 -10.177681 -2.064305 0.19503134 5.9362273 4.23083	Gadoterate is a tetracarboxylic acid anion that is the conjugate base of gadoteric acid. It is a conjugate base of a gadoteric acid.
5706673	-0.3586079 1.781619 -0.39529043 -1.540722 1.5986255 -3.880495 -0.85202754 0.6370059 -2.4273465 2.0739357 0.6575099 -4.49558 0.03274001 0.33794174 -0.006179571 -1.1136143 0.41718823 -1.7379934 -4.665553 2.9312806 -2.8257523 -2.78285 -1.9379884 -4.5003953 -0.93759185 2.6692142 0.69842815 3.8696043 -1.9340541 -3.8394938 -1.1540302 -1.1562271 -0.114709534 4.2424593 2.746876 1.570403 -3.4113557 3.8711505 0.3862359 3.5206702 -0.9578441 -0.5023362 0.33629543 1.434176 -4.4185753 -0.3583828 0.09571748 0.6004671 -0.5612773 2.492184 1.5102246 0.39818865 1.165848 2.154818 1.9878764 -1.131843 1.4925251 0.34917763 -0.28329533 -2.3789253 -1.0652624 -3.8800106 3.2316694 4.984863 -2.2332137 0.810728 0.7771731 1.4310858 -1.4165274 0.40750736 0.8820212 1.7966166 -3.0545564 0.33303195 -1.1957434 -0.6158383 -1.4924806 -0.0038559735 -0.14810015 1.184386 -3.4488735 -0.41998 -1.1022688 3.29617 1.5764177 -2.2572985 -0.61022484 1.1560124 1.9409987 -0.010892928 -1.2165437 1.8018059 0.3002541 2.0013866 -0.4696943 0.11271173 -0.89903057 -1.1636549 0.16788678 0.9003285 1.108201 1.9933625 -0.31065816 -0.78334606 -1.2721921 -0.34638003 -0.5582662 1.1743523 -0.7096385 2.9624786 -1.7424128 -0.804853 -3.8025312 -0.12175995 -0.6275119 -2.0172184 1.5328176 1.841303 1.7431221 2.789081 0.7900121 1.4863418 -1.9218327 -0.31480712 0.18401492 -2.1403904 4.1494555 2.8615723 -1.5214429 0.3381769 3.9149404 -0.032843713 -1.5841277 3.0964465 1.0490179 -1.1021808 -1.2800504 1.1486468 5.7374525 0.44018358 -1.1018366 -0.43104982 0.44716996 3.2558236 4.659663 -3.427311 -1.2688978 3.1840389 -2.793327 1.2017359 0.24535725 -0.20450655 -2.6818795 1.3002801 -0.859225 0.30388847 1.7321641 3.0102327 3.7491999 -1.4165651 -4.6897087 0.7144558 -1.2473842 -2.934117 0.7832906 -2.1442955 3.7603161 3.0720406 -1.7318426 0.8645698 -0.90995467 1.9474002 0.9094254 1.2366006 -0.0107256705 -1.0975296 5.707534 2.9312332 -3.5044403 -4.9686947 2.369437 -1.5054154 -1.6918186 -0.14744776 3.6131625 2.1934881 -2.5194223 -1.2895238 2.689662 2.891947 3.980868 3.150009 0.01954715 -2.0330808 -1.7287349 1.3294603 0.6134002 1.2791576 2.3124282 -1.6710997 -2.709265 -1.5667483 1.0015552 2.0915735 -0.65396327 -1.0949913 1.2190981 0.37623283 2.1470387 0.7824917 -0.47881556 0.8320974 0.4927385 -0.9870998 2.2300732 0.9026562 -3.134651 -0.24928632 2.3680465 -0.52007276 -1.1122637 2.0054474 -1.6665267 2.4105816 -6.3972874 0.6591811 -1.7468922 0.9928611 -2.3793995 2.10037 0.8725488 1.7613282 -3.0497217 -1.9898162 0.80463326 1.336737 3.0750904 -0.19632666 -0.43696654 -0.227688 0.97262174 0.95963144 1.3942535 -0.7007805 0.8851096 -1.8032917 0.9826289 -1.6609373 -2.4117205 -0.031827927 3.087735 0.37771013 -1.2463688 1.1594884 -0.5310334 0.023460384 3.6363342 -3.3825219 -0.69814193 -0.23528102 1.2560111 -2.723381 -1.8153207 -1.9930758 1.880746 1.3906866 3.3320441 -0.15620083 3.540584 -0.87324315 -1.5998489 -0.50271356 2.98409 2.5403526 2.9812791 0.092611745 -0.564961 -1.5523319 -0.46713328 -2.6556196 -2.1433418 -1.1929787 -0.03265837 0.55671114 2.6107495 -0.007293947 0.9862877 0.66233134 1.7407765 -0.5145457 5.0135126 -0.1699294 1.8138305 -2.055076 -0.57300013 -4.111649 0.317874 0.89321744 2.1048539 1.164686	L-beta-homomethionine is a beta-amino acid that is (3R)-3-aminopentanoic acid in which one of the terminal methyl hydrogens has been replaced by a methylsulfanyl group. It has a role as a Brassica napus metabolite. It is a beta-amino acid and a methyl sulfide.
57339299	2.5956573 4.020329 -4.4340835 -11.695588 -6.590441 -3.3076828 -8.682808 5.0948834 -5.0636377 11.577901 7.2663283 -7.8757586 8.67822 8.832145 6.235028 -7.8512497 5.612984 0.18200883 -13.547463 -5.325209 -1.7610242 -8.020898 -7.4585643 -12.273691 -5.9634557 -0.20559402 3.9351544 22.724453 -6.262866 -9.360145 -1.1837326 -1.4712718 2.0177863 4.548286 12.813678 6.5117927 -0.075623274 6.027283 -2.1377373 1.076262 6.2953324 -3.7387512 4.8592887 -8.115473 -8.941479 1.6776923 1.8603765 0.2872906 -1.3417928 7.5390773 10.772639 -5.7983713 11.213186 9.401944 6.151547 -2.8494794 -2.5441372 -3.3253121 -1.2061732 -7.906033 6.8400035 -10.2122135 -0.37972888 15.227106 -5.4199486 3.550992 3.1105328 -2.2706702 7.279349 0.46822768 5.9744835 6.410284 -13.430189 0.16088851 -3.6594543 0.09367191 -7.0288844 5.664707 7.4408317 -2.9328465 -7.1606984 1.1330017 -0.758203 7.842215 3.2854667 -2.3962386 3.2159495 -5.569874 12.683665 -4.7377987 -2.085546 3.423957 10.825499 1.5230483 -0.73004866 1.8160402 4.706685 1.6689197 0.84686935 -2.0191658 2.9050555 -4.5895233 -10.42244 -4.771007 -3.5394201 5.592435 -2.688304 -3.4419024 5.593365 5.0780897 -5.031113 2.0238895 -14.099643 -2.2805896 -2.7149255 -5.955468 -3.74434 4.324168 8.638461 16.119066 11.222224 2.253065 10.776121 5.0904098 3.9591827 -20.273403 12.453075 11.502683 -3.4595435 11.071692 10.720464 -1.2603106 -13.37295 5.5406923 12.42732 -1.8304604 -1.6569278 5.5777845 22.285538 11.965172 -9.467063 -0.202272 -2.6596358 9.343041 6.8774786 -29.195446 -3.230871 2.8591473 -17.933823 2.519361 -7.9022603 -3.636949 -20.991184 9.054972 5.658063 -4.6918135 7.3268356 14.611764 17.488344 -8.247761 -16.98044 5.0311575 -3.384934 -13.060162 2.3919902 -1.2455921 1.210451 12.314149 -9.204248 1.7537873 3.4331403 12.278243 -1.1882291 5.57967 -6.7759113 -4.9249964 11.963311 12.742645 -7.7725024 -7.460971 2.3646533 2.5801263 -9.747439 -2.0774755 11.511133 2.7539506 -9.151158 2.9991314 0.737594 5.1974454 2.375064 16.309143 4.0874944 -5.7724957 1.0827403 0.8935978 8.378335 0.5483574 3.867099 6.537902 0.88789225 -1.4421062 6.6225142 7.9022827 -1.8975112 -2.341495 4.8884816 -7.0860944 5.271583 2.3339841 -6.282491 5.327409 -0.23659876 -10.942944 4.894814 -1.813677 2.8746471 -1.2769191 8.0285635 -4.807027 1.2852241 8.5238495 -9.113212 4.058767 -16.129988 5.1751595 -3.7102246 2.7312684 -1.2614144 3.893777 2.5172276 3.9654448 -2.5222585 -10.689059 7.642089 2.4985795 4.6533637 -6.1749477 -3.576542 -11.172382 -4.2486844 3.9846876 -0.22672102 -3.8890147 -3.9860775 3.5427794 -0.3027506 0.58907425 -6.419716 7.4100256 3.9599805 1.1519811 1.7465712 2.4464343 2.2369013 -3.2540658 9.124619 -7.141328 -2.95854 -4.074471 -3.7626188 -11.6823435 -8.815298 0.26586446 -2.3689036 8.28746 5.323291 3.8176286 5.277504 -1.9469798 -5.6555195 -3.7884612 2.6105144 7.30711 1.0337752 3.7282257 0.9797984 4.119601 5.25937 -2.5800877 -16.686398 12.168469 -7.572805 -0.29343033 9.141872 -3.6692815 -4.172996 -0.9883357 12.640434 9.888453 9.7760725 6.321757 8.9241295 2.3395746 -2.6564674 -11.53803 4.434652 4.3984957 1.12925 3.8918538	(R)-tetraprenyl-beta-curcumene is a sesquarterpene that is 1,4-cyclohexadiene bearing a methyl substituent at position 1 and a 6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl group at position 4. It is a cyclohexadiene and a sesquarterpene.
12124	-1.7863925 1.5249667 -0.7911555 -2.7334826 0.7195952 -4.4311123 -1.9319553 1.2793281 -2.0115662 1.0333025 2.7989335 -2.0838897 1.3168592 1.4016104 2.4615595 -1.0972492 1.4295621 -0.57218766 -4.294124 2.089445 -1.9338973 -2.8243732 -0.18552478 -3.3017218 1.1721928 -0.9484911 0.8091073 2.8582575 -1.0592225 -2.9810553 -0.4960614 -1.2909763 1.2761909 1.728843 -0.36443642 2.7714727 0.99358547 1.5271207 0.9054963 0.34932822 -1.2740225 1.9382446 0.89628446 -2.3214796 -0.8500205 -0.9611188 3.0965753 -0.7738616 -0.53738743 3.7078998 3.7394388 0.27392042 1.6514368 1.8139459 -0.122094244 -0.21977022 -1.3347496 -0.7898099 -1.7947716 -0.38547277 0.24439736 -0.06620692 0.7467631 0.21488518 -1.5776415 1.6520067 0.9451052 -0.15318248 -1.0503772 1.4374893 1.4116389 1.6885712 -2.5270646 0.72085315 -2.1271026 -1.0339683 -3.2961226 2.175256 2.6282535 2.8882895 -0.6475177 -2.1405911 -1.112401 0.9736242 0.4385088 -1.6026452 0.49612275 -1.3410525 3.9618473 -0.59727436 -0.89912057 -2.62051 -0.76831436 2.331708 0.76929814 0.6671697 1.1212463 -0.14554617 -3.8750665 -0.2722345 -0.06780937 -2.0551069 -3.056445 -1.4847629 1.2267812 -0.106183246 -1.4572823 -2.7657712 0.8158568 1.2834283 -2.8462527 -2.1319263 -2.1823838 -0.5391589 2.6698859 -2.62058 2.0072968 1.2402714 0.24178597 3.6405637 0.60265356 -0.7426046 -1.2408507 -1.1867836 4.599804 -3.279555 3.1955276 3.9854574 -0.6880359 0.97361684 2.2446554 1.1141906 -4.8035736 1.5703274 3.3696322 1.5239637 -2.0595129 -2.3040943 3.4807992 3.1311345 -0.9080781 -0.9676405 -0.38601202 2.187823 5.5456023 -4.9621005 -1.1946515 1.1681458 -3.452901 0.41433614 3.8628502 -2.2243202 -5.9182253 1.8716662 -0.2765101 -0.47920814 2.3249512 -0.0144729465 1.5905336 -3.917609 -2.2718039 -0.7650898 -2.1954818 -1.7151337 2.749982 -1.7160476 5.2909207 2.4918303 -2.546289 -2.0977447 -0.09814732 0.48392636 3.1655216 -0.084459946 1.7851386 -2.3582516 3.518133 2.0462794 -3.655307 -0.30308145 3.418643 -0.4763693 -3.3968358 0.75975496 1.9069439 0.5080556 -3.732644 1.3516326 -1.2269472 1.0805545 3.9140155 -0.81092155 0.40543222 -1.1574016 -2.4878604 -0.85201937 2.452844 0.16719463 0.090710044 -0.8841905 0.112232 -4.6187162 1.0568082 1.6597655 -0.9942436 -0.14460671 0.9215703 -0.5792013 2.3833537 1.6656473 -0.30174327 3.2613633 0.19208676 0.18406744 2.5778153 0.92897254 -2.1223888 0.9879827 0.13506727 -0.795542 1.4850682 -1.8697912 -4.1280036 -0.74190056 -3.0518262 1.1693743 2.5657284 -0.2181217 -0.7195015 -0.61896026 0.060094103 4.1149454 0.010443926 -1.7934558 -1.1593703 0.8572869 -1.5943092 0.246347 -0.11449957 -1.711231 0.98433954 -0.4382752 -1.1501987 -0.73458505 -0.043401226 -1.2153431 1.4711603 -0.6043808 -2.0560794 1.498382 1.3006362 3.5978072 1.6747667 0.32833642 -2.5216153 -0.3058126 2.0894701 -1.5375708 0.3976445 -2.6158316 -0.64424884 -2.2218084 -2.4672534 1.5484568 -3.5221634 -0.26390874 -0.5560057 1.7490231 1.2641572 0.9245457 0.7253291 -0.9059595 0.9970865 4.9538283 4.039157 -1.9790636 1.0042541 2.8500686 1.3811095 0.7618039 -4.456445 -2.3716867 -0.9556353 3.0050216 2.7694464 -1.8048819 2.027722 -0.33615604 3.0864046 -0.20409493 2.563528 -0.43154472 3.4815435 -1.3569069 0.28187782 -3.537726 0.73032975 -0.6828618 1.3110694 1.6650351	Metacetamol is a derivative of phenol which has an acetamido substituent located meta to the phenolic -OH group. It is a non-toxic regioisomer of paracetamol with analgesic properties, but has never been marketed as a drug. It has a role as a non-narcotic analgesic. It is a member of acetamides and a member of phenols.
91666429	8.783434 15.283012 6.81939 -18.6936 5.4034357 -12.835277 -8.176937 15.901586 -13.024197 11.434871 18.174631 -18.118305 6.3887286 -8.453894 -3.0532863 -12.642054 0.2900199 16.06664 -25.105202 -0.1787839 -13.767071 -9.664372 -0.061340015 -32.614014 -9.233043 18.739296 2.536983 24.248817 -16.90951 -16.667576 1.1599894 -13.546833 -4.3798075 15.815953 21.175568 15.44375 -10.099313 36.034622 -5.2285028 17.898046 -6.458758 -21.761066 -2.8210416 -9.352446 -27.010818 1.370541 -4.211692 7.9793096 -3.944494 14.372624 21.562708 9.815899 16.746737 14.602722 13.509688 -20.040554 3.2140403 -4.0180917 -0.72744966 -9.862362 -3.26532 -26.265556 3.1723442 31.915514 14.455276 2.2857363 1.070492 -5.1801133 13.130406 -6.1245394 0.6186253 -2.4912732 -14.901897 15.04345 -5.8969107 2.8429432 -6.7104692 16.070578 5.5772185 4.9745116 -17.311485 -5.184082 0.31046423 17.606995 4.8913198 -0.47592795 8.693541 9.657424 32.194557 -17.531256 6.194136 16.28665 16.96334 -2.4895544 -1.3593041 -3.1303163 8.183391 -2.5296507 15.59846 17.669245 14.729478 12.941111 -13.490135 -1.9747081 -24.165075 11.856185 4.9756985 -0.7705467 9.917267 26.126707 -13.983438 11.173364 -23.932905 -3.8906064 3.9316893 1.6932412 -7.5466733 9.391477 15.514581 23.581356 32.123363 6.9725356 -15.382477 -1.4196411 13.210849 -42.338123 22.286467 30.2591 2.7845805 22.193438 30.607378 -18.212723 -11.842407 13.366247 20.570114 -6.936239 11.48601 7.5580945 36.027462 3.3876076 -15.277906 1.83671 0.023458418 13.193526 28.941381 -41.03243 -10.697593 30.515837 -23.950191 3.3111827 7.952073 0.66538906 -19.402105 6.402289 -12.88446 9.48767 15.77387 28.953867 40.207024 -5.149271 -29.586174 6.6986 -16.459827 -19.011436 21.896378 -0.091835916 15.705094 25.194498 -17.16381 18.943586 12.398771 23.307358 -3.22021 3.2289526 -6.7401314 -2.9553516 36.92534 13.628346 -28.444405 -31.558474 3.9392776 4.619985 -12.39604 3.7070818 18.61725 12.442057 -5.036584 1.7892067 12.8202505 21.446295 5.596328 35.674377 -5.318364 -2.2715538 -1.8744575 3.486301 6.419549 16.976908 11.197938 4.7305093 -19.676302 -3.1484919 10.309583 11.272114 5.007744 -17.146055 2.5114448 0.7309878 2.196568 4.733937 -12.676934 -2.1537228 13.500833 -24.39794 1.0992484 -2.7896028 -15.939836 -5.672426 25.648132 -7.525101 -9.290622 18.243979 -15.993177 13.170066 -46.780457 6.0072103 -13.956032 1.2817568 -15.780728 16.55669 2.6480613 7.0714397 -14.386227 -15.2546835 3.9172323 2.6626475 31.946905 -1.8142704 -12.265828 -0.28058684 -0.8668277 -5.3623934 8.947024 -8.544135 8.799965 8.042531 5.892479 -5.8416057 -9.3191395 22.25612 17.565655 -2.603025 -1.6886559 2.7296197 4.1113415 -7.447002 17.917318 -20.306824 -17.081936 -12.171905 6.774959 -15.758904 -2.579863 -12.237935 17.287848 -0.90175605 2.5723636 -13.728513 20.529062 -10.444113 -13.67435 -8.0145445 7.1381 4.862077 4.5880947 30.672058 -10.2745 -13.714145 18.969746 -9.672787 -12.018094 -1.1859131 -10.694449 -5.7463427 23.532959 11.451815 5.546179 -7.2701077 16.958447 13.419943 23.137682 6.2445455 15.66474 -1.623033 12.3860655 -16.855783 12.063853 1.4867059 9.945997 14.181175	N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as myristoyl (tetradecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
92775	-0.7271969 4.561938 -2.8725467 -2.1427264 0.9778794 -8.042935 -4.3277965 2.093991 -1.7276306 1.8473879 5.7017684 -5.895721 1.5698416 9.067969 5.131834 0.1645499 4.7725964 1.6501198 -9.033265 4.3222117 -3.1561599 -5.633185 -0.65410054 -5.3552446 1.4000591 0.42402357 0.1939125 7.997456 -2.162571 -1.6014977 -0.15587385 -1.3714442 4.2790275 4.086377 0.81156236 2.5304124 1.4048544 1.168092 -1.2160243 -2.796717 -2.191827 2.5538778 2.18588 -5.179304 1.137412 -4.16537 7.507948 -3.965473 0.89998776 5.6070595 5.4696045 -0.026264869 3.2173858 2.992339 -2.2746594 2.6316996 -6.716385 -3.4513175 -2.7115724 -0.4880671 -2.0494542 -1.0978537 -3.1805851 1.5725609 -0.9662177 -1.7401605 1.3170931 2.7483263 -1.9337233 3.6562605 2.8187313 0.656829 0.76856333 0.7455281 -0.27360088 -4.550288 -6.6952343 8.833437 7.6401157 5.593802 2.1214736 -4.0574856 0.5030915 -0.5628467 0.18645328 -2.0957608 -0.42584297 -4.414865 8.816497 -4.026965 -0.4789041 -6.241026 -1.6371534 0.6501807 0.5650006 1.786871 1.1518539 0.59343594 -5.32527 -0.31565034 -0.28702906 -7.700356 -7.6142025 -2.0191274 6.6215105 2.3893015 -1.9513141 -4.227135 1.9118191 -0.8992709 -4.1085186 -2.7351024 -1.8541507 -1.2749289 7.862294 -4.875021 1.915924 -2.2674332 2.226105 6.573842 3.124835 0.1597692 -5.1828103 -2.1015184 8.818016 -6.7952366 4.9521832 5.2022643 -3.1943424 2.685295 2.2739651 1.116261 -7.4678397 -0.55723464 9.983435 5.52683 -1.1480567 -3.0456676 2.275056 7.3379264 -2.341956 -1.1835055 -0.5127391 5.1451764 8.253296 -5.7653346 -2.2264066 0.5521139 -6.6306934 1.457997 8.019946 -3.507421 -12.578865 2.6590796 -2.6407278 0.7076179 5.6742544 0.29846525 -1.8600628 -8.018649 -2.1379366 0.6352086 -1.8098637 -3.1537337 5.539396 -2.0312207 10.472417 3.7403123 -3.0011861 -6.34408 -1.8314961 1.5627434 6.175343 -2.0482852 1.1175232 -2.0754788 2.8932161 0.9473767 -3.2825272 5.1204576 4.198638 -1.8310308 -9.588037 -3.342142 3.3137372 -1.5460168 -4.6170864 1.4086496 -0.70168555 1.2670016 4.0662093 -1.3446727 1.2690932 0.34324804 -7.035675 -0.81612027 5.4206448 -2.27816 -1.4442707 -0.63507634 2.5091274 -9.468254 2.665684 3.848254 0.96570146 0.44598502 -1.500857 -2.7817185 5.1899285 1.5031009 -0.51616067 5.58382 0.74272346 -2.1168175 3.6195455 1.4322531 -0.49980965 2.3327954 -1.2088021 -3.6690433 3.2837052 -8.565189 -5.062409 -1.4138365 -5.3785334 -2.0035403 5.0295763 -2.2141156 0.9430948 -3.6113403 4.336667 7.092784 4.239514 -1.4329993 -3.7905464 -0.5095954 -2.9104962 1.3413666 0.2996178 -4.195429 -0.18885793 -6.7795763 -6.2708774 0.35593307 1.3741626 -2.566245 2.2655015 -0.2532364 -2.0881927 0.59385455 2.6772773 7.543334 1.6362493 1.1670655 -3.4228873 -0.24471225 3.6153002 -5.8011594 -0.25103942 -4.6169205 -1.4232512 -4.595919 -5.190071 2.882075 -8.052365 -0.64278805 0.20979466 0.79482174 0.99808383 4.396564 3.107157 -2.4351006 -0.08897522 9.434098 7.787322 -2.464256 4.184659 4.6824856 1.3014957 -0.12898803 -9.900069 -6.5500894 -4.490976 6.9229317 5.091915 -5.8698797 1.1878462 -0.83806705 8.521148 1.8547497 -0.23731643 0.24693707 7.186056 -0.8529458 1.2566016 -5.66808 4.0558805 -3.7480605 1.8999879 4.6285257	Butin is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3', 4' and 7. It is found in Acacia mearnsii, Vernonia anthelmintica and Dalbergia odorifera and has a protective affect against oxidative stress-induced mitochondrial dysfunction. It has a role as an antioxidant, a protective agent and a metabolite. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
73672	-1.3327631 2.724999 -0.5327723 -3.7523322 -2.1349547 -3.0396159 -4.9769497 1.0379993 -3.4162624 2.6960871 8.816574 -6.7550864 3.077708 8.505135 4.508455 -3.469908 5.2615404 -0.2752272 -10.781708 6.0565805 -4.125203 -3.0929039 1.3991857 -6.972457 -3.348986 -1.4616952 -0.4013201 8.505162 -2.5479116 -5.2178907 2.186831 -1.5464325 2.923325 7.5110216 2.091729 5.4215035 3.468458 3.830274 1.6630026 0.17174558 -2.1064737 2.112432 -0.65766764 -6.132565 -0.09046778 -4.7007756 7.388891 -6.054234 1.0581994 4.3857856 7.483284 -0.72958964 4.5012026 4.287942 1.3363996 1.9976671 -0.9050294 -3.916771 -4.678498 -2.6352859 -0.20933577 -3.9233117 -0.18996038 6.737081 0.4633184 -0.7181531 1.9119402 -0.6806043 0.27185512 3.801767 -0.03253655 -0.29800758 -4.920493 2.4596448 -2.690173 0.45367387 -5.786829 6.930508 6.5402637 6.4869823 -1.5397193 -2.7154968 0.48874104 3.7268999 1.4112818 -2.6311235 -0.888577 -2.7812397 10.648935 -1.9748158 -3.7026334 -3.9760537 1.4195927 1.3993526 2.8188233 3.7794085 3.9744923 0.5127129 -0.722488 1.1492215 0.7233928 -4.5892415 -4.2894845 -2.0511875 -0.38676137 2.019143 0.5139247 -4.2022176 1.5486495 5.1423273 -4.8203897 -2.3281422 -6.438917 -2.6669466 2.9547768 -1.2138004 1.6981623 2.4214344 1.4624561 4.8818326 3.581326 -1.3166716 -2.1204536 -0.29758942 6.170404 -8.1003275 7.8894196 5.594642 -1.713237 4.7676287 5.9889674 -0.904804 -9.984688 4.69519 6.634903 3.1314595 -0.9232808 -1.3210664 5.556572 5.487632 -4.1329365 -1.3373075 -2.7619667 3.0541492 8.571848 -10.176079 -3.69412 3.3351233 -6.171553 2.3329656 5.00994 -3.9677644 -11.132756 4.6818867 -2.3678865 0.93192255 3.2032905 1.9508173 3.2053976 -6.3742404 -4.665333 -0.9312776 -5.541777 -2.210323 6.233693 -3.5189753 9.870511 7.778254 -5.0560355 -2.3792388 2.4422286 2.5404675 4.754747 0.039362602 3.406015 -2.798293 6.276222 4.7849617 -5.2532163 -0.8412651 5.6872387 -0.7299295 -2.9429584 -0.16771176 3.5729034 -0.39965755 -7.042067 4.600678 -0.29064184 2.230903 3.5651112 -0.68911076 0.38360888 -2.364311 -0.2250318 -1.1812065 2.1168933 -3.271235 1.8327042 0.15215367 1.7716273 -5.1713457 2.1233122 4.0056496 -2.0498724 0.7009693 -0.8586887 -1.4092414 4.561487 4.095566 -1.1502564 5.175317 2.4485152 0.710235 5.4138575 3.4210873 -3.2584312 5.2689567 0.60670614 0.94913834 4.124322 -6.563204 -6.418135 -0.45035434 -8.530325 -0.42611217 6.117794 -2.516642 1.0475506 -2.0654106 2.3218532 9.307217 0.4207232 -4.7752194 0.28159875 2.5396965 -1.3026865 1.5279477 0.37541768 -1.4557805 2.0403328 -2.4219584 -1.5847132 -0.8831097 0.1650731 -0.9314095 5.1140685 -0.98132455 -5.3374214 0.9527768 1.173633 5.997108 8.327796 0.10006053 -4.6741266 -1.0523167 2.392128 -3.033553 0.6690968 -6.081226 -1.1275651 -2.3349123 -5.797343 2.2179673 -2.9413607 -0.2578904 -1.9754026 1.417781 2.265735 3.3569412 1.5609694 -3.9036143 3.2226577 6.329451 9.009506 -6.4991264 1.5912098 5.5200267 2.9625032 -0.89121 -9.074079 -3.8548174 -6.8881536 7.324907 6.746037 -1.7514967 3.3826125 -1.3122275 4.1131 -0.7577884 4.69309 1.2874107 8.04072 -5.3465214 2.3530877 -6.2109056 -0.08389128 2.8530138 0.95144165 4.739105	Isoxaben is a benzamide obtained by formal condensation of the carboxy group of 2,6-dimethoxybenzoic acid and the amino group of 3-(3-methylpentan-3-yl)-1,2-oxazol-5-amine. It has a role as a herbicide and a cellulose synthesis inhibitor. It is a member of isoxazoles and a member of benzamides.
145944429	1.9998173 3.5352082 1.8842448 -6.932432 2.8949037 -5.518398 -3.6354387 7.114484 -6.0102334 6.21468 8.356878 -7.8109226 1.8009145 -2.7313251 0.68591917 -7.4423656 -1.1420581 4.5024233 -10.078218 0.78451765 -7.3157525 -4.608136 -1.3814973 -13.521978 -2.0060947 7.414455 3.1160965 8.5284395 -8.325053 -6.4174776 -1.5952374 -5.9118123 -1.8220476 7.746186 6.539318 6.9103518 -3.8770087 14.160916 -2.9294264 6.789418 -2.0935419 -9.582299 0.89436245 -0.07298955 -11.082392 1.6504129 -0.08372341 1.5593665 -3.3783023 6.74885 6.8226047 4.877294 7.6688128 6.91679 2.451605 -5.7322807 0.19635966 -0.39047575 0.10732685 -4.8045115 0.443214 -7.6278872 0.72852564 9.113661 3.7340834 0.49733526 0.6712737 -1.0559394 3.7515137 -2.9161692 1.7677631 -2.6261952 -4.2505407 4.3147173 -2.5061152 -0.99657184 -2.498922 6.5667973 4.1962037 3.1453211 -5.1500707 -3.2496247 -1.311229 7.93363 1.8444064 -0.70850265 -0.7538438 3.340801 11.849878 -5.0504446 2.4677856 6.3122964 4.0175166 0.62901163 -0.30655003 -0.6969047 3.9285507 -1.4961404 3.0751057 7.9267855 1.6976919 5.2962923 -6.3569407 1.1000307 -7.2848306 4.9371867 0.15664414 -0.8072252 4.7454214 8.765181 -9.543058 4.6840215 -7.86012 -3.1003704 1.399951 0.3955376 -1.9455513 4.0489874 2.848163 12.953553 12.875452 2.2837315 -5.2997804 -2.1772037 5.1705647 -14.4392395 8.348015 8.63539 1.0741335 8.547159 12.099244 -7.9737463 -2.8924747 4.7724257 5.7277703 -4.1053557 5.837602 0.6255785 13.281315 1.8101438 -6.564678 0.87285674 1.9568151 5.248619 11.331051 -13.474623 -5.8106494 11.040162 -7.753658 0.21493804 3.1294684 -2.7641582 -4.300354 1.4459647 -4.3435063 2.0677774 5.376935 8.101715 13.882719 -1.2318549 -10.00955 2.7056506 -6.752663 -5.392463 8.678548 -0.8960545 4.1453657 8.367321 -6.859117 5.8249927 4.336924 7.786626 -0.3693803 1.2439706 -1.9405153 0.31518915 13.821245 6.8867326 -11.383811 -11.935766 2.3692715 4.359666 -5.057325 2.0286622 7.40544 6.0921516 -2.0214188 0.73307246 4.53274 8.175815 3.790857 13.905858 -1.4163729 0.22484207 -1.703119 0.94529855 3.7948098 6.660136 4.2772136 0.8379201 -6.523855 -4.1585245 5.5133824 5.605275 1.0216733 -5.6689043 0.80595714 0.42707378 1.6830845 2.6883929 -5.613585 0.5216197 4.4265366 -8.432587 3.0882204 -2.52522 -5.8518176 -4.2166486 5.2201824 -3.3430078 -3.707361 7.406578 -7.0142083 4.858043 -15.429238 0.592173 -4.0965366 1.9186662 -4.596669 6.277507 -0.818712 3.2209775 -5.3524246 -3.754772 1.7414434 0.73029935 10.551814 -0.5412033 -4.353576 -0.8040592 -0.12576476 -2.6770973 1.9620793 -2.2720776 1.6511142 3.993891 5.0428653 -3.1194336 -4.973941 8.148678 7.37319 0.53097266 0.6281439 1.8299044 -1.4275178 -4.2311764 7.2867327 -6.6169443 -6.018612 -6.144552 3.4797635 -6.9909945 -1.1827009 -2.5421233 4.547632 -0.9719519 2.4048052 -2.7685218 8.432169 -1.7322184 -4.4122767 -3.7983909 2.467047 5.5983124 2.631012 8.729621 -2.887284 -3.034663 7.553644 -5.2579513 -7.0395713 0.38052708 -3.8814323 -0.8519833 11.96549 2.5373726 2.9809372 -0.93275666 8.940845 6.081359 11.549468 0.8484018 6.2383695 0.20000468 3.1636882 -6.3101277 4.724178 1.387576 5.629661 4.93999	N-oleoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-oleoyltaurine; major species at pH 7.3. It is a conjugate base of a N-oleoyltaurine.
25244770	1.5252266 5.328939 2.9670622 0.06164596 0.8010693 -11.020624 0.5537444 2.1548777 5.256225 3.4532397 2.7740064 -3.765155 -4.6346827 3.2447503 1.959432 -2.4748445 1.0199586 -2.385923 -10.980184 5.1621037 -5.594907 -7.8582206 -7.057649 -2.4838562 -5.651455 2.6963463 0.2584956 2.6058216 -0.44678155 -3.4388607 -0.31577808 -1.1840912 1.444642 4.515811 9.21819 0.39252913 -1.470457 5.149794 0.28513196 -0.40680695 -6.865037 0.7940639 -1.440671 -0.45260733 -2.5851219 2.061738 2.0468867 1.305935 -1.7867237 6.6630144 6.6521893 -2.5669165 5.933252 1.4337695 7.9687333 -1.193674 -2.3218622 1.9976393 -4.4023967 -1.4354991 3.4271536 -3.853374 0.44175518 3.2734804 -1.4883044 0.15898867 2.0216005 1.9471204 0.69285595 -4.0678453 0.7719183 2.8667743 -5.426567 1.5895399 0.32156476 -2.0346177 -8.821359 4.414098 -0.25737703 1.0075077 -3.189647 -5.153563 -2.542315 -0.09428216 0.5335464 -1.0676728 6.9403205 2.442484 3.5705929 -0.3275474 -0.5979296 0.21335728 0.50270927 -0.003709346 -3.2382252 -0.6604127 6.630754 0.61562866 1.4914542 -2.15873 5.281364 1.1740695 -6.8310056 -0.66837984 3.0477724 -0.08022509 0.8925371 -0.3964017 2.943406 2.6652663 -5.03316 1.0818412 1.5888331 0.13062438 9.271046 -2.918876 -1.5299277 -0.87947476 6.405841 2.8687162 7.1226587 0.18868093 -9.549318 -1.3106505 3.0559132 -9.231616 8.519997 5.1029882 -4.2746506 4.2783103 1.2282199 2.557117 -5.6721716 6.739346 10.505032 2.1169596 6.3597813 -1.6457227 7.4901085 5.771889 -1.5481683 -0.29050663 1.4320742 3.246495 10.47657 -2.82382 -1.5962176 9.067688 -5.6733465 1.2645134 5.5916905 2.884087 -6.821282 -1.3074952 0.32886562 3.7865357 8.809337 5.392322 8.100398 -1.8009897 -7.2587852 2.0544674 -5.0042543 -0.65176696 3.1445286 -3.5293193 11.944511 2.8340678 -7.2014813 0.34437802 4.6558924 6.4442706 4.2001495 -2.3256927 -1.5032347 -0.3449269 6.8489833 5.200401 3.2371638 -0.7508449 -4.91359 2.131941 -4.707623 -1.7953306 0.015606716 -2.7674348 2.3709736 -4.2566166 2.6920996 -0.22103752 2.7933517 5.0451465 0.98382884 3.1944132 -2.445695 3.4834783 1.3176396 -0.2529937 -1.1949091 0.8499068 -3.1113632 -1.7169696 3.8308492 6.5356135 3.5017483 1.0017926 -0.46502146 0.85253537 1.9801201 5.461177 0.8635595 -1.2786372 -3.820205 -1.1039034 -3.7186887 2.6672876 -0.10532629 1.7016735 4.743328 -2.6363902 -2.3116117 -2.249827 -0.40521696 4.762004 -1.9472221 -6.5870557 -4.37746 -0.5872702 0.6374373 1.0737809 -0.65845597 2.6634648 1.1191984 2.3555236 -0.62979954 -0.9453347 6.434202 -1.9078183 -3.886795 -2.017105 -0.44464597 -1.2159929 -1.3443711 -1.7620674 5.5290804 0.60101515 -0.43268642 -1.8323967 -0.3692822 -1.0174401 2.0443485 0.927074 -1.9851159 2.965664 3.4154637 4.965829 -0.7497424 -8.776622 -2.4027858 1.7866532 -2.3718138 -1.2899965 1.7031207 -1.0830662 2.265257 -2.1106496 2.6199298 1.5173352 4.1158824 -0.078749195 0.4076031 2.0023634 2.4544995 -2.504913 7.9101834 6.5240693 1.2968274 -6.1460533 2.350495 3.4725766 3.1108832 -3.5903716 -2.0080245 -0.41210383 4.6070533 -5.9106717 -2.010279 -3.030176 4.6925616 1.6673821 3.0296123 -2.516196 6.7949843 -1.7674425 1.8507808 -5.9787583 -2.7592778 -0.2553064 3.9670272 2.9996545	Alpha-D-glucosamine 6-phosphate(1-) is a 2-ammonio-2-deoxy-D-glucopyranose 6-phosphate in which the anomeric centre has alpha-configuration. It is a conjugate base of an alpha-D-glucosamine 6-phosphate.
70789062	4.191445 8.595322 4.7172685 -17.052055 4.601319 -11.367817 -5.9100056 12.825748 -12.501422 6.215961 11.753193 -19.66427 0.6990676 -7.580303 -4.665945 -8.24768 -5.7443066 10.603908 -19.72258 -1.4918607 -14.006399 -9.315231 0.046459883 -28.910603 -4.333747 18.450611 2.110401 15.527195 -12.213153 -12.240499 3.8382976 -11.649804 -2.067724 12.757457 13.688643 13.022658 -12.765745 30.431376 -6.5230403 16.420702 -6.232457 -21.013157 -1.5051041 -4.097025 -20.81682 -0.8679104 -6.713506 8.812821 -1.8446392 16.18514 14.851091 8.508638 12.356666 11.665641 10.931076 -15.361469 5.675314 -1.2133381 1.4328539 -6.6434116 -4.406286 -24.084866 5.376836 26.758915 13.477005 0.9360596 -1.3894559 -2.8094716 4.0546975 -3.5195255 -1.773166 -3.9868033 -9.211648 13.075649 -5.750037 0.72004867 -1.3174922 11.301608 1.9951283 2.887932 -16.30564 -5.137081 1.4078277 15.183958 5.890971 -2.3917658 9.447676 7.433643 26.714752 -11.0338955 5.831224 13.085705 10.727522 -2.4073875 3.845535 -0.6334115 2.0178127 0.8162579 10.048664 17.874285 12.140452 11.350526 -11.027954 -2.2279382 -17.124039 9.542759 2.3847637 7.3068476 7.5027742 18.870895 -10.638601 11.737849 -16.453411 -3.7149649 4.5298753 -4.2789803 -3.8590503 9.160325 13.216576 21.167677 23.902819 10.297239 -17.978083 -0.97337276 7.85605 -28.831955 14.464432 23.588297 2.744227 11.93812 24.507627 -13.188716 -8.460062 9.97484 14.72239 -6.848575 9.174998 5.5598807 29.573475 -3.7894514 -15.531026 2.338671 2.4844398 11.53784 24.479008 -31.976036 -11.056954 23.145061 -17.152525 3.3634877 7.6765375 -0.41115284 -14.322286 7.4220166 -11.719278 7.9054055 13.381093 22.198038 31.043291 -1.0874618 -20.209808 3.5460174 -13.3468895 -16.548473 16.517488 4.1617713 13.941226 18.150276 -8.874271 16.4767 7.9825797 19.795277 -3.0440419 0.25314504 -6.6734204 -1.6000506 30.433191 13.616165 -28.962488 -31.14902 1.8679978 2.5613658 -10.688008 4.9280863 16.020954 9.953801 -3.0156066 0.9438911 13.008271 20.800583 5.6541924 26.573357 -7.8834715 -1.6714537 -1.2229886 3.5122404 0.6943556 15.70642 11.406849 2.5258434 -14.015838 -1.8597722 8.075411 7.6790195 4.7334075 -17.970482 0.8136105 1.3891532 0.09568782 1.0111046 -6.9804792 -2.7843673 11.307584 -18.322699 -0.6005622 -0.13435662 -17.106483 -2.7863922 18.388573 -8.990571 -7.502712 12.086632 -9.845634 10.234852 -38.36015 4.280509 -11.009731 1.0628175 -15.913614 18.249865 -1.5690551 3.4988189 -13.472947 -8.59439 2.419114 -0.48494196 22.94731 2.6831398 -9.631541 3.545104 -1.7602687 -8.209079 8.10088 -5.760454 10.021577 8.704707 5.2248483 -7.1274586 -9.060037 16.618454 13.27541 -1.7058918 -2.232301 6.5167184 2.7481928 -7.72452 12.556901 -16.245966 -15.1605835 -8.189861 3.6587174 -12.619929 -1.090393 -9.000575 12.055945 -0.48846763 1.7153819 -14.132835 18.008398 -7.776057 -10.692375 -9.2251 0.5523163 4.4251127 3.1983364 24.003534 -10.118462 -10.040075 15.615363 -8.709838 -11.114754 -2.5288262 -5.4816203 -4.6749234 20.993935 8.276167 2.2485924 0.4612376 15.01699 12.517808 18.344086 4.863954 14.293535 -2.0484445 6.548167 -17.904324 11.331843 -0.8361647 10.452767 11.763204	N-octacosanoylphytosphingosine is a phytoceramide in which the ceramide N-acyl group is specified as octacosanoyl. It is a N-acylphytosphingosine and a N-(ultra-long-chain-acyl)-sphingoid base.
122903	-1.1321452 2.3528562 -3.6051567 -0.32050455 -2.8018193 -2.4063473 -1.8256147 1.2398548 1.2609942 2.2948885 1.8919499 -3.2479458 0.26116672 4.54461 0.8318747 -1.3966814 2.7948885 -0.448034 -6.198587 1.5714685 -1.1523992 -5.072679 -2.6567113 -0.9245022 -1.3754095 -0.453724 0.13404478 5.3035893 -0.31353298 -3.5891106 -0.17358994 -2.1948953 1.3687516 3.678774 2.2275803 3.0401433 -0.35860813 1.5391904 -0.53518164 0.94239473 -0.3933537 2.2854953 2.0638373 -2.2403862 -1.1922723 -1.9628894 1.1323208 -0.7111699 0.43510777 2.461543 3.3903854 -1.3860909 2.2274182 2.4338465 1.3768109 0.3616632 -1.1066395 -1.8285007 -0.3713074 -0.508582 0.78892016 -0.35919696 -1.3691696 1.3262109 -1.983391 0.85984623 2.783093 3.1274424 0.34558597 0.047074616 1.117254 0.34133434 -2.8000252 -0.21875122 0.5115934 -2.1527808 -3.3776095 3.7143369 3.2649887 3.0681045 -0.80903554 -2.3217504 1.3418181 2.554651 0.44991785 -1.6229252 1.139376 -1.4533077 4.3824043 -2.701554 -1.6178225 0.5122769 0.7917943 0.98763144 -2.870425 1.6766102 2.218573 0.9700041 -0.9100427 -1.9197872 -0.6416147 -3.6248333 -4.4612985 -0.8700803 2.0622633 0.5554649 -0.5225651 -2.666244 -0.12046835 1.5452199 -2.9161851 -0.53798175 -2.1146832 -1.6424121 2.3767984 -0.9025713 0.25793922 0.3478278 1.8662466 2.540613 1.0458158 -0.36534053 -1.8289826 -1.9304738 2.5761838 -4.458303 5.1379924 1.8345096 -0.8830756 2.9424827 3.1695852 0.9935491 -3.9481037 0.95793647 4.489663 1.7437093 2.157753 1.289102 3.3471699 5.0107665 -0.33758217 -1.4634994 -2.5023022 2.319781 3.263971 -2.8176994 -1.380093 1.6149491 -2.8031354 -2.156543 0.8651337 -1.4058247 -6.7716527 0.6232893 0.67901 -1.5381181 3.7321355 0.38821048 1.0554645 -2.5647385 -2.5468874 2.2240186 -2.42389 -2.3787448 0.8067066 -1.673847 4.221424 2.8114674 -4.6468616 -2.1914444 0.037850976 2.170271 2.8313336 0.44662166 -0.54734516 -2.387358 2.4894044 3.662855 -0.2192256 1.5296069 -0.035332605 1.0939635 -4.6433697 -1.3645889 -0.0070122704 -0.7572794 -3.9478164 2.545407 1.1523441 0.23586562 2.6171873 1.4887407 1.8542744 -0.03329493 -0.5908916 -0.35364726 3.0718575 -0.4025947 -0.105614915 0.59143543 -2.2201061 -3.5166807 0.1263869 3.6372218 -0.2286635 1.5357945 1.4581828 -1.9834554 2.3951073 1.3452324 0.9170598 1.8536834 1.7029581 -1.3857548 1.4222397 0.53137577 -0.7375171 0.031064779 -1.0338104 -0.32174772 0.4870521 -1.7476864 -2.8960814 0.86872196 -2.6255724 -1.738904 1.8611879 -1.0671511 -0.6152271 -1.6287677 1.6523223 2.6492944 1.756005 -2.2429736 0.2662721 1.150909 0.47028857 -1.078525 -0.79394114 -2.6399064 -1.4445233 -1.1432626 -2.9035335 0.75573343 -0.8834684 -2.3224378 2.1825278 1.1863905 -2.3200996 -1.8581693 3.0190012 1.8167456 -1.1360792 0.96108985 -1.2010217 0.75400406 2.2838643 -0.5257427 0.07135335 -1.4816775 -0.5047518 -2.4599216 -2.2066395 0.86638236 -3.0069854 0.51318765 0.4852793 0.37564987 0.14224526 0.51771 0.41297856 -1.3446462 0.6154506 3.2958446 1.9686487 -1.9185479 0.460458 2.1530914 1.1527209 -1.1732069 -5.9788036 -0.7890837 -0.34292987 2.652178 2.0572436 -2.215012 -1.3597968 1.0698757 2.6721106 0.7792362 0.23192365 0.11843533 4.237497 -0.5103432 0.0089623965 -3.9755359 2.7738457 -0.6410513 -0.9268944 2.774398	Dehydroacetic acid is a pyran-2,4-dione substituted at position 3 by an acetyl group and at position 6 by a methyl group. A fungicide and bactericide it is used primarily in processed fruit and vegetables. It has a role as a fungicide, an antibacterial agent and a plasticiser. It is a pyran-2,4-dione and a ketone.
11089	-1.8896093 4.1160436 -3.0634658 -1.4156098 -1.4687456 -4.638452 -2.9734356 2.9700236 0.805395 0.075724564 1.7756612 -4.169974 0.034868136 4.9454527 1.4424541 -1.7602386 3.0068295 2.1164756 -5.8581743 2.1900494 -1.8455048 -3.5643559 -1.6033827 -3.4656234 0.13701937 -0.43719622 -0.82805246 4.638108 -1.0668638 -3.769177 0.06793867 -2.06144 2.6869256 3.3695025 1.2360436 4.388061 1.1462741 0.75130016 0.6153776 0.17254055 -0.99379325 1.7935066 1.143878 -4.2233677 -0.5240857 -2.4239616 3.4282777 -1.4040555 -0.46008384 1.8522813 4.3681245 -0.00033573806 2.0290835 3.506183 -0.14293644 -0.07749531 -3.1397505 -3.6120305 -0.41305852 0.0483597 -0.43260652 -0.7356495 -1.8120766 0.31310076 -2.0619388 2.083866 2.0873501 1.8409746 -1.1598411 3.2305727 2.0224895 -0.040662944 -0.00028076768 -0.41450736 -0.8081597 -2.2555583 -4.478498 4.5539303 5.596861 6.011566 0.2114569 -3.316451 2.0960662 1.5376858 -0.06250483 -1.3383528 -0.082739405 -1.2396458 4.5755796 -2.2045786 -1.4751382 -2.5650702 -0.83552516 0.37517163 -0.47962725 0.24509503 2.1381893 -0.89659554 -3.1109169 -0.8196151 -1.909764 -3.4145226 -4.6000404 -1.3679454 2.700725 0.38218832 -0.80173695 -1.872201 0.46993652 0.63966906 -1.1978267 -2.0036352 -1.1761502 -1.4269626 3.7318094 -1.0216103 1.5227064 0.34130603 2.1938255 4.32494 1.3478785 -0.92065626 -3.0140963 -1.633042 4.5595417 -3.032256 4.9218063 3.2190218 -0.8156755 1.3713157 2.5680814 1.5203457 -5.443368 0.9658473 6.053661 3.042462 -0.62989956 -1.6466142 2.2664468 4.909537 -1.0628865 -1.5182364 -1.5859638 2.5411627 4.351254 -3.6248724 -2.304529 1.5163106 -3.5834796 -0.4993523 5.0074105 -2.9414032 -8.106958 1.2783014 0.35237175 -0.8407672 4.393467 -0.32416737 -0.60985833 -3.8782387 -0.71986896 0.61250395 -2.2428555 -2.0552504 3.0681558 -2.259799 6.637152 1.9970518 -3.6102774 -2.994543 -0.2857249 -0.04963258 4.4992967 -1.434935 0.048528835 -1.2500424 3.3163881 1.7654872 -0.9724742 2.2370663 2.448054 -1.3183855 -5.4484324 -2.0083845 0.5939419 -0.070111886 -4.581611 2.9614778 1.0324463 -0.42542663 3.768625 -0.43742073 1.0315481 0.38772535 -3.6826801 -2.358052 3.3238833 -1.1061665 -0.30804476 -0.5174184 -1.4489927 -5.630036 -0.36008006 3.3303518 0.32384208 2.1529343 1.1328878 -3.3902693 4.260768 0.85714996 0.26627833 4.5374146 2.1030548 -0.45619383 2.9181228 0.46572858 -0.629809 0.9140966 0.8511649 -1.053205 0.9655516 -3.8238626 -4.7465463 0.037600715 -3.555974 -0.21033347 3.3750513 -1.8366874 1.4831338 -2.3670537 1.4460851 5.0329056 2.8659785 -2.0781112 -0.67000544 -0.19557087 -0.38483796 0.30468398 -0.07967797 -1.4083414 -1.1332678 -4.6342907 -5.1785054 1.013354 -0.049625695 -3.8667614 3.8919697 0.6958641 -3.322546 -0.70703286 4.278882 4.319779 1.8006299 -0.13557996 -2.0494967 -0.30787793 3.5830054 -1.726888 0.8357297 -4.6637206 -0.23879412 -3.4849224 -2.320358 1.7036179 -4.404612 -0.9144626 0.91082543 0.8734616 0.29920137 1.2831405 0.95483 -0.5899489 1.0616882 6.820331 5.8673635 -1.6784301 1.5129416 2.4279082 -0.63551366 -0.870649 -6.570336 -3.3749747 -1.2105426 5.2761045 2.8540087 -2.8856354 -0.55603904 -0.2838979 4.106449 0.1331285 0.77420205 0.49554285 4.686078 -2.264981 1.4740471 -4.135592 3.2040832 -0.9706799 1.0502588 4.7583	Trimellitic anhydride is a 2-benzofuran compound having oxo groups at the 1- and 3-positions and a carboxy substituent at the 5-position; the cyclic anhydride formed from the carboxy groups at the 1- and 2-positions of trimellitic acid. It has a role as an epitope, an allergen and a hapten. It is a cyclic dicarboxylic anhydride, a dioxo monocarboxylic acid and a member of 2-benzofurans. It derives from a phthalic anhydride and a trimellitic acid.
45480603	1.8562919 4.040472 0.67166996 -5.776698 -3.1536484 -6.6546373 -0.20268027 3.6923785 -2.723198 5.721259 6.0109563 -6.2190824 1.6443641 -1.5868281 0.18174066 -4.459013 2.63905 -0.32236668 -8.366956 3.3083863 -4.6573744 -8.568021 -5.726129 -8.183744 -3.4596348 4.431299 3.4665406 8.21691 -4.0987782 -8.140917 -1.7621157 -3.1635904 0.7571564 6.837058 7.1319036 3.8677542 -3.4866784 6.856495 0.42900681 7.3945594 -2.7354584 -0.8969209 3.9140372 -0.5096392 -6.639927 1.0723417 -0.4094794 0.8792643 -4.305412 3.778627 8.236537 -0.918234 4.2215805 5.389732 5.666838 0.8356546 1.224121 1.5840713 -0.7047334 -2.1371846 1.5035373 -5.5698476 1.1048683 9.053514 -5.211364 3.2464998 3.2775612 2.187413 0.037453517 0.13938212 1.8903915 3.9251914 -9.336969 -0.6319845 -3.689865 -1.2740693 -4.154276 0.8554276 0.8161005 3.2819273 -7.0738854 -2.895468 -2.1156409 5.740631 3.7760026 -3.8255413 -1.3960484 1.8615711 4.1437473 -0.10128814 0.1230634 2.8722026 0.37182865 4.898297 -2.2787561 0.73242563 2.9954927 -1.9159199 -3.0935748 0.059447758 4.7159886 -0.9690722 -4.6996665 -2.3268955 -2.1086955 0.21230227 -2.6392522 -2.3242657 -0.49506304 6.3688345 -3.6990757 0.77899104 -5.400607 -0.36633915 0.3409808 -3.2613506 1.1333282 1.3587295 4.4516 7.919909 3.7165332 0.023095183 -1.896251 -1.0268744 3.9287074 -8.135671 9.911739 5.80946 -1.7360541 4.1856995 7.0133305 -0.4329494 -6.5578628 5.79871 6.924298 0.11982244 0.010253489 1.1995466 12.309125 3.5526035 -2.4618926 -0.2793338 0.6213244 6.598015 8.501302 -10.962635 -4.688618 6.9044466 -5.538695 0.5159688 -1.2813491 -0.47076374 -6.3443103 1.3581477 1.8700608 -0.44578534 5.510093 5.2638717 7.1052566 -3.7525926 -9.52748 2.34255 -2.614245 -5.4024367 -0.49749723 -4.889282 9.216292 7.4092917 -6.8901434 0.22954392 -0.65242964 4.1995087 1.3918529 0.82296324 -0.7479194 -3.3287704 8.972261 7.0011015 -4.678323 -6.8937697 3.1887057 -0.056394883 -6.1945066 0.5437902 4.0037684 2.9292738 -6.948848 -0.064001 3.430381 3.2795627 6.673702 7.5508604 2.4976618 -4.7576823 -2.5525343 1.7130225 4.4906473 1.9119569 3.418796 -0.9496982 -5.67491 -1.8151245 3.006152 6.4693847 -1.6613381 -2.2427778 5.2902756 0.3978812 4.5649986 3.3116684 -1.5464213 1.7751577 0.351975 -3.9876373 6.2222285 0.9116212 -5.3335624 -2.1098971 5.2408943 1.8058009 0.73586226 4.1444287 -6.05807 3.418667 -11.72821 0.28731626 -1.9930545 1.0700209 -4.0246325 5.539758 0.44602332 5.0745945 -4.790227 -4.879252 2.2868016 2.487712 5.1085367 -2.5544648 -2.483896 -4.4594574 2.7481754 0.98751384 -1.6470346 -1.8435438 -1.7360412 -3.0492861 0.9162712 0.381536 -5.395975 1.7117813 6.4494567 1.8017459 -1.5700096 2.3294144 -1.3848432 1.7745252 7.3809395 -6.997514 1.0994711 -2.0319905 -1.007465 -6.20507 -2.9844096 -2.1063445 0.81806046 0.63888955 5.7037587 2.5792992 7.661584 -3.8435438 -3.1535556 0.10972141 5.5248876 8.286243 5.2520623 0.7766184 -0.6838707 0.033200413 -0.9291941 -3.4716294 -7.371105 -0.37976265 -2.4919918 -0.85338295 4.862421 -0.9339076 -1.1272076 0.8286483 6.351223 2.0044224 12.443035 -0.6026819 6.3306875 -0.34886947 -0.9925115 -7.713408 2.500157 0.95057946 5.811079 3.0677075	Cilastatin sodium is the monosodium salt of cilastatin. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin sodium is therefore administered with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to microbiologically inactive and potentially nephrotoxic products. It has a role as a protease inhibitor and an EC 3.4.13.19 (membrane dipeptidase) inhibitor. It contains a cilastatin(1-).
6857362	-0.6471083 4.47596 1.176662 -2.8356674 -3.5141335 -6.2528114 -1.8418882 0.2943544 -1.2676167 0.87101436 3.3447292 -4.7654076 -0.9083794 0.673561 -0.60957205 -0.06352563 -0.5762114 -1.0326501 -7.06214 2.5166306 -4.038249 -4.6922398 -1.7583963 -3.6050074 -3.155745 1.469113 1.7214619 3.6616929 -1.5528511 -3.4556594 0.75490946 -2.914895 -0.91855824 2.927025 3.653049 4.077961 -1.61369 2.3961613 -2.0148423 3.665656 -2.3265967 -0.39362627 -1.3064423 -1.450424 -2.0243337 1.2105939 0.48707563 1.8412652 -1.4522469 3.4461284 3.6661112 1.0285515 0.61116356 1.318763 2.2045903 0.683466 1.9476132 2.2250135 -0.5740595 -1.9071057 -0.7358088 -4.127096 2.7759016 3.7815828 -1.411448 0.2683921 3.1381106 1.128118 -1.5189198 0.9768665 0.9407495 4.3637233 -2.3672895 -0.11301868 -1.7910949 -0.795687 -2.752966 1.0841029 0.4432223 2.7999852 -2.7532897 -2.1009305 -0.33622718 1.8795098 1.8910612 -3.609158 2.4816945 1.7613052 4.9255185 -0.008977413 -0.5287094 -2.590588 -0.009526721 1.487733 0.74204403 3.4127607 0.5282643 1.0686975 -2.3720176 0.73884606 2.8053775 -0.10713391 -3.039561 -3.153149 0.75969386 -2.4613636 -3.808236 3.5093062 -0.52406627 1.1969641 -0.7068689 -3.8045459 -2.2315304 -0.23278905 2.384605 -1.1724702 -1.9249071 2.5787234 1.6039324 2.6950293 0.7279136 1.735947 -4.0011783 0.32820717 0.54396904 -2.447913 3.6975272 5.236764 -1.782925 0.6697274 2.8501 1.7905176 -4.1042647 1.8907549 4.444877 -0.9458877 -0.6521658 0.21365163 6.701805 0.18262286 -2.2790859 -0.5836501 -0.8722202 3.1226225 4.4599047 -6.3881884 -1.0052798 1.692969 -0.50770485 0.30262208 0.26201636 0.12496722 -5.1937943 1.4907446 1.9690158 0.92621887 3.6959403 2.9425478 3.0738769 -1.6166843 -3.0803516 0.755985 -0.7658723 -3.0149395 0.59193915 -0.3049327 5.631061 0.2563825 -1.3593036 1.0238742 -1.1469762 4.045388 1.556205 -1.1071844 -2.773222 0.0058165602 5.471721 5.551433 -2.77114 -4.9585357 -0.9903116 -0.88803375 -4.2591095 1.8923755 1.7174435 0.1286651 -0.3066001 0.5872791 2.196668 2.2204208 1.6059191 3.7455745 1.2485675 -1.743965 0.9993095 1.126583 3.058616 1.3347542 -0.35809383 -0.6391916 -0.18272617 1.7528802 1.9959853 1.9792478 2.2448485 -0.44306165 0.5045898 0.7205482 2.4209013 1.1569893 3.8301914 -1.1513898 -0.6841141 0.8658246 -0.036969125 1.9979122 -2.267004 0.6812432 2.9462616 -0.8153133 -0.990354 0.8749194 -0.19397105 2.2321339 -4.291515 -0.25747496 -1.5780332 2.5907545 -2.9668663 2.9423652 0.7214555 2.0884097 -1.758281 0.03531652 2.795807 -2.540967 0.6287975 -0.6901885 -2.6029658 -2.25661 -1.1123362 0.5768615 0.77295935 -0.4204213 4.008534 -0.11949572 -2.2894993 -0.5851828 -1.8053229 1.0154221 3.6189055 1.06149 -0.46609297 2.7312987 0.19833595 -1.01882 1.2446555 -1.0812373 -0.15425912 2.1864338 0.6999553 -3.1189592 -0.50112283 -0.26490942 0.5131966 1.3122485 2.5643303 0.39816648 3.063614 -3.753191 1.3404446 -0.838428 -2.7686234 -0.08853889 5.388766 4.037235 -0.4691843 -2.2426822 -0.17950487 0.18739885 -1.0234783 1.2347937 0.15519029 1.7358959 4.66526 -0.9965416 -2.4806771 1.3718092 3.406682 1.6256073 3.212281 -0.41667473 4.6452804 -4.7544827 -1.6073716 -5.2265825 -1.9379302 0.4463641 3.0616343 1.9064603	L-fuculose is a a deoxyketohexose comprising L-tagatose with the hydroxy group at position 6 replaced by hydrogen. It has a role as a human metabolite and an Escherichia coli metabolite.
160597	1.2523155 4.984713 -3.2239392 -0.48884356 -0.76125145 -5.38176 -6.519685 0.20351493 -1.6200687 0.5476076 3.8377843 -4.166708 -0.6383023 8.994463 3.500304 1.1638687 5.789501 2.842947 -6.262252 5.0993657 -3.5993097 -3.1242058 -2.636658 -4.522032 -0.40066996 1.2121445 -2.8854785 8.78212 0.22634794 -0.63939095 2.112606 -1.2413788 4.9623218 3.086337 1.9026551 1.2769176 1.0665051 1.6321507 -1.3322347 -3.8536255 -3.4218154 1.2245166 2.2686043 -4.2307954 3.164537 -4.7829447 6.474397 -5.5460854 0.34664252 2.501047 3.9775531 -2.2633412 4.199249 2.4751046 -1.5119828 3.0814304 -4.6728873 -1.7872363 -4.135302 -0.20833151 -0.33035162 -1.2610857 -3.2401469 3.9692652 0.76077175 -0.9006869 0.3439924 2.8992891 -1.3803585 1.0409833 0.6263058 1.9803336 0.37290794 -2.8895686 1.9167296 -3.4359984 -5.550711 10.380021 8.882069 5.360023 1.0221632 -2.8332887 1.1285326 2.4129865 0.66735935 -3.2268643 1.4800497 -6.2302866 11.405939 -4.70845 0.06258355 -4.8751926 -3.696312 -0.9529801 -2.3719513 3.5132008 -3.0043106 0.6851489 -3.953011 -0.7015686 0.4092914 -9.455016 -6.745444 -3.3329012 7.3160696 2.2125592 -1.5350659 -3.910257 1.0363674 2.182791 -2.0060666 -2.159339 -0.7871561 -0.3980542 8.8487215 -5.782346 0.20949697 -0.07318049 4.286278 5.610786 2.4930177 0.93978435 -3.7526703 -0.59456766 9.997328 -8.757075 6.746804 5.444437 -2.1734278 3.8410795 2.7081866 1.5979825 -8.617668 1.6914548 10.149359 5.535874 0.9482763 -2.3717833 0.7978744 6.865136 -2.5114043 -1.3996062 0.91486394 5.5242653 4.019712 -3.3358834 -1.7849052 0.5172383 -6.458612 1.3709397 3.9639375 -3.584849 -10.745745 1.3049583 -2.0512998 -1.372996 5.7395425 -1.8301394 -0.49078175 -7.2018356 -2.909358 0.12871759 -4.03474 -3.249093 2.851378 -3.344517 7.7966576 3.5289283 -0.6904209 -4.72149 -3.1617918 0.6000674 4.87548 -1.9474261 0.53352237 -1.4772083 -0.07280074 2.697907 -3.081403 4.5814676 3.5754352 0.37821758 -6.6598525 -2.7078395 4.4956546 -1.4703866 -3.651805 2.081821 -0.021478295 1.7185533 4.6817245 -1.1600165 1.0717993 -0.32889685 -6.356967 -1.8534461 4.754784 -1.6728319 -0.73734117 0.31637347 4.992999 -6.7485843 3.2892554 2.7835634 2.4535341 1.6641665 -0.49438882 -2.1653447 1.7788738 2.2754037 0.49808615 5.1606045 1.6187944 -1.3320705 5.513933 2.7312124 1.4992082 -0.3128598 -4.145163 -1.3447049 6.3342233 -8.073646 -5.0191665 -3.835755 -4.3642774 -3.9928362 4.348261 -4.2046237 1.6547093 -3.4155629 3.3633099 4.7513943 5.897065 -0.9131325 -0.9051081 1.1012158 -2.5038295 3.0430331 -0.36975127 -2.7099729 -0.2901156 -10.095576 -8.025091 1.4605016 -1.0860628 -3.125287 4.4083333 1.5736017 -3.6739912 -0.5394244 2.300936 7.441171 5.1728787 1.1662095 -3.7264094 0.30993137 5.945884 -6.2150626 0.25357714 -6.3083572 -3.8181016 -2.9502692 -4.4461503 3.0174365 -10.264353 -2.2846131 -2.601239 0.5245719 2.5108073 5.282514 1.1808419 -2.5626605 0.3104361 8.657217 8.78391 -5.5247817 2.0238752 3.032459 -3.497571 -2.8501906 -11.645823 -6.1657825 -6.302859 7.0790596 3.696961 -6.312775 0.63711655 -1.5010711 6.8169036 0.13823506 -0.37532258 -0.6189959 7.413031 -1.7220603 1.8065658 -6.4035907 1.9372634 -3.488518 1.113183 5.5552526	(-)-annonaine is an aporphine alkaloid that exhibits anti-cancer, trypanocidal and antiplasmodial activites. It has a role as an antineoplastic agent, a trypanocidal drug and an antiplasmodial drug. It is an oxacycle, an organic heteropentacyclic compound and an aporphine alkaloid. It derives from a hydride of an aporphine.
6602303	-4.325464 2.472188 0.6088259 1.6688831 2.2273884 -12.840155 0.17769864 -0.20967668 3.7808475 5.939648 1.419135 -8.213539 -3.6795177 6.5180454 5.4687834 -3.7324982 2.201656 -4.987829 -18.531239 8.10245 -6.98532 -6.6169024 -6.1257043 -7.12352 -4.3378105 3.1778488 -0.5444776 5.3946276 -5.8600855 -5.6451344 -3.4465322 -0.92940265 1.421711 9.617547 9.034922 1.8125236 -7.5485716 9.720902 1.8026674 1.4281327 -4.793596 -0.98349166 -1.3706901 5.99389 -7.3632965 -1.5471507 2.3163884 2.0113165 -2.8345394 13.196205 4.563856 1.1191123 9.327141 3.9558787 9.213629 1.376633 -5.059594 5.0031776 -1.8518022 -3.828353 2.7858114 -7.6363196 1.298419 5.2261276 -5.4378633 0.65609413 0.7112377 1.9960707 -0.89508855 -1.994033 3.387242 1.9272214 -6.088866 1.8789302 -1.8366572 -5.969499 -11.3637085 6.670719 1.8191103 4.247544 -2.612314 -4.6420035 -2.9427829 6.105195 1.256439 -0.6203909 2.8304827 4.113749 5.81746 -1.1788642 -1.0933833 0.8302367 -1.4214168 3.5636406 -0.30329242 -3.6575887 8.352275 -1.2884024 0.8665965 1.4190181 1.8915957 3.2920787 -8.777197 2.1817691 4.005951 2.376042 0.59757733 1.1474426 3.513132 5.0684495 -9.703702 5.2052608 -0.6342806 -3.3663278 3.4933376 -3.037953 -0.67815274 2.0042694 5.09394 8.713088 8.68612 1.5437706 -8.079822 -6.3374977 5.7679477 -10.9134865 12.358916 3.6911976 -5.064836 7.8153462 3.6210864 -1.5478572 -3.2680674 9.803375 8.867041 -0.88302803 4.3044243 -2.6498473 9.23487 6.1514688 -8.842869 0.9764296 4.620414 3.943509 18.396244 -2.7221067 -6.5538893 9.701033 -9.520986 1.27456 5.8599043 -2.437249 -4.118663 1.2647332 -0.6737539 4.175576 8.1911545 5.797276 13.533181 -1.6040696 -10.939936 2.3293455 -7.1854353 0.308419 5.4755483 -1.6437501 15.260038 5.879866 -5.1229486 -0.43086642 5.841535 8.18734 4.779203 -0.96581733 -0.9056912 1.5297288 12.945782 9.00078 -3.3095512 -4.7562833 -3.9062867 5.3995047 -4.1346292 -1.9912163 3.9950242 1.3640554 -1.1246004 -4.928765 6.0701528 1.3910183 8.603546 7.4129105 2.5727627 2.9613414 -2.470177 3.5614803 1.1431118 3.271328 2.9686096 -1.4271299 -3.96004 -5.8538775 6.9095287 8.254176 2.505076 -1.4917958 -2.7333565 -1.0326848 2.7458332 5.2755036 -2.9319773 1.614747 -2.5034838 -2.0800588 -0.12392323 6.902428 -3.2173522 0.95724046 3.1987166 -6.18764 -4.471103 -1.0974883 -2.0622375 5.830486 -8.3466 -6.711128 -4.171041 1.3001851 1.8849192 4.2370434 1.4297793 5.441835 0.6053176 0.19245109 -1.6327558 1.4223952 8.739054 -0.6873113 -9.07389 -3.5781996 -0.060281955 -4.301525 1.4714456 -2.5286012 1.6351552 2.072739 5.8555946 -7.9974594 -2.8619883 1.4228866 1.5543808 4.988651 -2.264897 4.345365 1.600146 4.5206733 3.4350715 -11.862338 -5.119283 -0.22158794 -1.1111975 -5.8169746 -0.6760775 -2.3861763 0.6821408 -4.2261734 5.8867536 4.3691497 6.9579244 2.2488494 -1.8785722 -2.2490296 2.3402305 8.06366 10.054247 5.8708954 0.4441313 -2.807422 6.5840673 -2.1727533 -5.1355567 -3.9526017 -3.4133635 0.9670556 12.150631 -5.8040996 1.1620004 -1.7525408 10.997245 5.0429792 9.352197 -4.233538 10.913184 -1.7190949 2.3729634 -7.002993 -0.06748983 0.7580281 8.403513 2.060789	Omega-[(methylsulfinyl)alkyl]glucosinolic acid is an alkylglucosinolic acid in which the alkyl substituent can be any omega-(methylsulfanyl)alkyl group. It is an alkylglucosinolic acid and a sulfoxide. It is a conjugate acid of an omega-[(methylsulfinyl)alkyl]glucosinolate.
86289426	-0.16340473 4.3747454 -1.0958054 -4.4985704 1.0519071 -9.13901 -6.0563025 3.4649775 -4.371328 2.8177385 8.5585985 -7.4177856 3.5394442 6.1612654 4.8779674 -1.7838156 2.8324032 0.70983326 -8.815645 4.087257 -3.9175828 -4.6819935 1.179971 -8.113531 0.4945339 -0.84474444 1.7448384 7.677092 -3.3825939 -3.5914452 -1.8317263 -2.39171 2.925651 2.4095287 1.1232764 4.321837 3.377148 1.9292133 0.716166 1.2591345 -1.7501358 1.2437195 1.0214481 -5.1062584 0.16713086 -0.7489731 6.4118195 -3.0063627 -1.4469571 2.9089994 6.6216736 1.3415927 0.75040084 3.126039 -2.2361674 -0.27534118 -5.774745 -3.8684165 -1.6624271 0.29283708 -2.3924272 -0.038544774 -1.6236625 -0.45506987 -0.93415815 1.804951 0.66220635 1.1093814 -1.0503068 1.1538087 3.0625367 1.1788158 -1.7788317 0.79702955 -3.3755124 -3.624569 -6.830511 6.6702886 7.662809 6.752276 1.9425434 -4.482099 -0.011707813 -0.35407 -0.37540278 -1.9251342 -1.9900625 -1.7904818 6.591902 -2.6333451 -0.7228555 -5.944611 0.17475963 0.54371816 0.21109116 -0.44833887 1.9430789 -0.97928286 -8.276388 0.6023659 0.04274094 -4.735034 -5.8074584 -2.5623367 3.839233 1.2690816 -0.45583373 -4.386712 2.8114412 -0.69071406 -2.558778 -2.9268804 -3.852238 -2.7675612 6.442545 -2.9055564 2.6039474 1.1389084 1.5977192 6.27814 3.034641 -2.0478623 -3.0869458 -2.9566262 7.4781103 -5.92819 3.2048695 6.735332 -1.1848502 0.63503444 3.055106 -0.2321449 -7.4714475 -0.5683163 5.953841 4.3940415 -1.7891355 -6.2289515 3.2776268 5.3788967 -0.40872565 0.34574562 -1.3888729 3.6009586 8.872982 -8.371475 -1.9760901 1.6207209 -4.384537 0.50682586 7.142134 -3.8397796 -10.778469 1.9762752 -1.5397232 0.8776833 2.6576982 -0.03317727 0.39341563 -6.879959 -1.891927 -0.18588775 0.1018925 -2.1419349 7.578763 -2.3298404 8.525416 4.3389544 -3.4165678 -4.455707 -0.8900403 1.8393015 5.7844124 -0.70835537 1.8995289 -1.9509642 4.8880315 -0.44831136 -3.884153 1.3592671 6.514276 -2.4552648 -8.454771 -2.916854 2.3364177 -0.9749388 -7.251812 1.1392581 -2.3040211 1.0487031 6.2918916 -0.77558297 0.8015898 -0.20328337 -5.143217 -0.04291583 6.428647 -1.6995599 -0.52105355 -0.9246986 0.5935541 -7.9542475 1.4657266 2.6964848 -0.19714777 -1.1471744 1.0302002 -3.012566 7.0914474 1.7641628 -1.4347947 6.2493954 2.7430248 -0.7299079 5.0738115 0.3143481 -1.7887533 0.86430395 -0.15342934 -3.3262763 1.6763062 -5.2316813 -7.8865957 -1.7165499 -5.903815 1.9642742 5.0400267 -1.5199172 0.5384398 -2.9088829 2.9926238 9.2008915 1.951973 -2.1363733 -3.3274813 -1.1072656 -3.6108902 -0.18465717 0.43738258 -2.3346171 0.12861073 -3.6397598 -2.393027 0.25136647 0.79503214 -1.8727812 1.2582785 1.0063136 -3.3230405 3.0782733 1.745087 5.8322873 1.5290802 0.2964491 -4.3016067 -1.5915287 3.6468174 -3.3113673 0.24687591 -6.226956 0.25640735 -4.85959 -5.470245 2.1723995 -7.0690365 0.046466365 0.5396191 1.3051944 0.84294724 2.903555 2.2557702 -1.8717897 0.9500418 8.996013 5.843809 -2.3454335 3.8358355 6.043363 1.1120087 -0.109726466 -7.4459753 -4.5291796 -3.623393 5.8760805 3.2378328 -3.1399746 4.1891565 -0.6268427 4.387041 2.1004503 1.5644621 1.7350479 3.783954 -1.5400712 1.7662586 -3.645584 3.0429487 -0.681687 2.3716896 3.8783636	Isoliquiritigenin(1-) is a phenolate anion obtained by deprotonation of the hydroxy group located at the position ortho to the carbonyl group of isoliquiritigenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an isoliquiritigenin.
6253	-0.67853427 6.016445 -0.40599668 -0.14346734 1.6192776 -10.977515 -3.5128496 2.473349 4.542448 3.5290637 2.444059 -6.7014685 -4.166838 7.345349 1.044225 -1.8689446 2.5530043 -2.0524454 -13.057539 5.002789 -3.1871672 -5.1426015 -5.8144913 -2.3791578 -3.7143338 0.8103541 -1.368043 3.523392 -0.0006833747 -4.914783 0.88616514 0.08380042 1.9239247 4.0140195 7.493805 0.37514982 -0.5803329 2.8726916 1.7072557 -2.2736862 -3.7154114 2.599254 -0.2817508 0.04569018 -4.218595 -0.5817678 1.2225094 2.5043626 -0.31798366 6.698555 4.7230678 -0.78037 3.2376256 1.456831 4.035978 -0.5419875 -2.133483 -0.74328536 -2.525625 -2.0670402 1.7883732 -3.002832 2.0213332 1.5476273 -3.8062704 -0.4849965 1.1678164 3.2175775 -0.6380347 -1.5278398 1.2949008 2.068887 -4.8340693 1.6826799 -1.2913507 -1.2011336 -5.9391737 6.4298334 1.0873774 2.123962 -2.1128204 -5.3167405 -0.34450883 2.211253 0.36415368 -0.44090468 5.124802 2.6179972 4.162717 -4.011157 -0.9500032 -3.3213146 0.77114177 0.8020412 -1.3452199 -1.3236591 2.7157931 0.7497473 -1.4770993 -1.085219 0.9193002 -0.086522534 -7.1291127 -0.13512309 4.7986064 0.5893696 2.499545 0.80623645 0.75613606 4.1235 -4.195681 -0.5039817 -0.64691836 -2.663318 8.752304 -3.647257 -0.18658169 1.1436682 5.899261 4.896912 5.6543264 -1.3559164 -8.24307 -1.5329726 4.483543 -6.240175 9.344222 5.034363 -3.462171 6.0785866 1.4098186 2.4534209 -6.3190145 6.2511644 11.792854 1.6637201 3.0902526 -0.009176663 6.8019633 6.844175 -0.98718 -1.1821835 3.1239953 2.94827 11.760145 -1.8748739 -4.0102367 9.144783 -7.1987586 1.4726778 7.215611 -0.480329 -8.748232 0.4056783 -1.4879521 3.3076992 8.78454 4.764761 7.478052 -4.9682183 -5.0597897 -1.8340263 -7.0094166 -3.047651 2.3702288 -3.9639113 15.539927 3.7026172 -3.3329897 -0.91953135 2.8759398 0.5592946 6.0039673 -2.8834298 1.141328 -0.7554123 5.7924867 2.1829112 0.70616496 2.287505 -2.5070498 -0.21962447 -3.4613776 -2.1110058 3.5548782 -2.4367068 0.20981312 -3.3274443 1.5019015 -2.827333 7.1772156 -0.3540977 0.64368105 1.3674994 -2.4931655 4.3971114 0.22420773 -1.5226178 -0.43061742 -0.38810793 0.5502763 -3.7476504 2.351443 5.4975247 3.0959618 1.0474805 0.6088811 -3.4954686 3.4152071 3.1057494 1.345253 2.288327 -1.3547792 2.9833217 -0.82536775 4.983071 0.40918416 3.2022781 0.72769487 -4.175237 -0.4778111 -8.952597 -2.3696096 2.2015083 -4.2920914 -4.428716 -3.393204 -2.50579 2.2342088 -2.0744808 1.5751889 3.1878805 1.0816188 1.9792842 -3.021665 0.07026747 5.4583197 0.543521 -2.7162898 -2.875854 0.5471917 -4.642659 -3.9415915 -0.10854924 2.3418653 -0.15535127 1.8047637 -2.9603355 -1.3696 -0.7161562 4.181309 3.8581138 0.122342825 2.1110125 2.4996212 5.602278 0.0087260455 -7.649081 -3.6696453 -0.82563287 -2.9354546 -1.8976912 -1.1245127 2.5244026 -0.12772253 -2.506277 2.269104 2.0876186 1.925886 1.1050019 0.42541224 2.0630405 1.8925155 0.6137572 8.967746 5.114334 3.0059788 -3.1408956 0.87821084 2.2325494 0.8805067 -4.030858 -0.33080775 0.4122839 4.046353 -4.801047 -1.9012125 -3.7304635 3.8498611 0.56028724 1.047863 -2.2836816 9.426862 -2.2069786 1.5650505 -6.5965176 -0.51465815 -0.680025 1.2002609 2.2273152	Cytarabine is a pyrimidine nucleoside in which cytosine is attached to D-arabinofuranose via a beta-N(1)-glycosidic bond. Used mainly in the treatment of leukaemia, especially acute non-lymphoblastic leukaemia, cytarabine is an antimetabolite antineoplastic agent that inhibits the synthesis of DNA. It also has antiviral and immunosuppressant properties. It has a role as an antineoplastic agent, an antimetabolite, an antiviral agent and an immunosuppressive agent. It is a beta-D-arabinoside, a pyrimidine nucleoside and a monosaccharide derivative. It derives from a cytosine.
440654	-0.2520687 9.745864 3.3845656 0.8707953 1.3290076 -19.52699 2.8960075 1.4606056 11.404373 4.2845135 0.4232693 -5.9649262 -8.215974 8.208579 4.256306 -2.2265546 5.0726733 -6.077639 -23.132154 11.430931 -6.097314 -13.736958 -11.294633 -4.286475 -10.143203 2.8764443 1.1968362 5.6826487 0.9906807 -4.993272 0.9511929 0.03741247 3.6206968 8.021617 16.308716 0.16462639 -3.1740022 9.138667 1.4697137 -1.0459715 -11.214582 3.9279006 -2.7692127 -0.16299592 -4.7732506 1.2951092 0.7475959 4.665252 -1.2717117 16.148525 7.517293 -2.6027937 8.582611 1.6165594 14.132028 -0.31486872 -3.9672418 6.985854 -4.80371 -3.0952148 4.2889214 -7.4463367 2.071508 7.4055724 -4.807934 -0.10272164 2.671553 3.7774477 -0.009105176 -6.3578587 0.8956232 5.061664 -8.999901 5.2170334 1.8337499 -4.353579 -14.396463 10.666795 -1.32274 1.888093 -5.6693387 -6.920438 -4.4009113 1.4920682 2.2192268 -1.0345029 10.222778 2.551961 7.0444717 -3.6381774 -1.3738184 -1.382779 0.6187235 1.3545945 -1.669371 -3.8026946 9.951851 1.8684934 1.624478 -3.1428666 8.970759 1.1293944 -13.073317 -0.84288055 7.451553 2.571526 0.95817006 2.2059703 3.2313526 4.3458633 -7.0464034 4.355325 3.8651288 -1.8999534 13.133113 -7.949749 -4.1091967 2.6235113 9.509978 6.7307005 9.413334 2.537888 -14.106568 -2.670368 4.7064033 -16.445995 14.132644 7.9954457 -10.563285 8.085073 0.5926108 4.115983 -10.351215 13.57191 20.869268 3.5164344 7.7819157 -2.5584867 13.420128 12.064828 -5.954726 0.6110181 3.2917795 3.8441024 20.177237 -6.3790393 -7.220185 15.063756 -11.985569 3.1733675 10.382771 3.415678 -10.7639675 2.1511679 -1.0372461 7.0862284 17.099224 9.91365 17.139322 -4.6927195 -14.859704 1.6776912 -9.341468 -0.4211014 4.8609533 -3.4072328 26.238354 5.562827 -9.255646 -1.1169096 7.819654 10.652167 8.371397 -3.0467768 -2.9747806 1.1194844 12.119845 9.443849 -0.21968597 0.6371405 -9.716331 1.604424 -8.968169 -0.7736295 2.6108007 -3.0491173 5.052494 -8.334673 2.2587748 -2.3182843 6.0858245 6.0285144 2.9456584 4.6061616 0.34869838 8.134176 2.3092382 0.48498774 -0.8217452 0.96160084 -0.84238017 -1.9601076 6.6359034 11.072444 6.0024943 0.48224366 -2.5634327 0.6227591 1.2303799 9.005517 3.0711062 -1.3749902 -7.438462 -2.7866664 -4.772336 6.81293 -2.1386094 2.328705 6.770316 -5.9924965 -3.966215 -3.306841 0.021788195 9.001073 -3.2286825 -10.348432 -8.830266 1.8182145 4.284642 1.9909815 1.0748429 3.2184932 2.1724582 3.3044508 -3.7122362 -0.0054017305 11.048621 -1.4657073 -11.000516 -5.543327 -3.7252586 -1.9415362 -1.5780127 -1.027593 9.076563 1.7970259 -0.12749636 -6.719157 -0.82604533 -2.3868265 3.0135307 2.8968287 -5.687425 4.8896804 6.178379 8.641407 -1.0560621 -14.359764 -6.486771 3.902638 -7.0915985 -5.0098743 2.3648884 -0.12217819 2.6991346 -4.1172004 7.438664 2.4572163 6.7499504 -1.7140838 0.9469999 2.2498274 1.8134967 -2.711548 14.193451 14.163414 -1.2377641 -8.857033 5.462004 5.24541 3.2526712 -4.8363066 -0.693782 -0.62541413 8.068533 -9.352724 -3.9743934 -4.8558702 10.026381 2.450451 2.8987 -6.367837 14.383748 -1.479438 3.5814357 -11.394815 -3.0529037 -2.0976963 7.5743427 4.5895286	Lactose 6'-phosphate is a lactose phosphate in which a single monophosphate substituent is placed at position 6 on the galactose ring of lactose. It has a role as a mouse metabolite. It derives from a lactose. It is a conjugate acid of a lactose 6-phosphate(2-).
134716597	9.194511 10.923897 5.5885935 -26.375969 7.6943493 -15.058256 -8.426739 21.98556 -21.74109 12.917695 18.680046 -31.966526 5.546563 -12.140859 -6.5849485 -13.836075 -7.9167485 23.649986 -30.66792 -4.9091697 -18.235498 -10.777782 1.538332 -50.65823 -8.481838 32.634705 1.621572 31.3011 -21.733566 -16.76602 4.6953483 -17.088774 -2.5803497 20.037535 25.702772 22.304998 -21.453665 52.422596 -10.83421 27.240744 -7.0570745 -38.145172 -2.821112 -5.7388525 -35.853767 0.21092723 -11.474529 12.224838 -3.7325797 23.082245 24.877802 15.338278 21.430992 20.51801 16.443956 -30.000435 4.5961876 -3.8150368 5.663263 -11.559809 -7.9685984 -40.952282 1.2506193 47.387035 26.14151 1.8428481 -5.0683355 -4.5849104 10.795342 -11.469774 -0.4016785 -10.69514 -13.600317 23.415672 -7.033346 3.2793994 -0.21950214 21.945755 5.523877 3.5787358 -26.464655 -4.7489533 4.365766 27.459469 7.510646 -2.1323614 12.217294 9.710031 44.544044 -22.705488 11.153628 24.659357 24.340063 -7.4169083 3.1329138 -5.545609 2.1075275 -0.80768114 19.085018 31.551481 20.067501 19.784224 -18.497623 -1.8697916 -32.713184 21.721151 6.1435876 9.505181 16.365759 33.189835 -16.532862 24.659082 -30.247128 -6.632822 4.1537786 -4.7110014 -7.039759 15.143599 24.09985 38.08342 44.245464 16.641077 -24.234806 -0.77511096 14.421448 -54.82803 23.268044 40.30856 2.5786324 21.513834 43.361557 -29.473303 -11.788909 12.522855 23.796385 -12.891731 19.00878 11.110311 47.16921 -6.195619 -26.686348 6.073678 4.4210205 17.828987 38.86447 -55.28834 -20.34847 39.45363 -30.11857 3.340297 10.1733 -3.0635595 -23.429487 11.786099 -20.534655 14.924623 19.192287 37.56912 52.53571 0.4254809 -33.611683 10.060337 -20.06792 -27.39861 28.706282 7.8215303 17.134354 36.314487 -13.704735 27.70907 12.797602 31.041595 -6.845917 3.1793587 -9.47299 -2.5026577 49.171486 16.32657 -48.67114 -48.81074 4.1362906 5.9451427 -16.204174 4.161393 27.60696 18.705578 -7.5428386 0.09886008 22.539125 35.64119 7.125134 46.581425 -13.415401 -3.6559007 -1.627141 8.173042 1.8565493 26.123066 21.752554 6.579144 -25.231174 -1.3647685 12.523754 9.162721 7.957522 -33.55374 3.0671546 -0.9912405 0.89469486 -1.1040151 -16.11614 -2.2117221 21.799522 -36.265423 2.06532 -7.513875 -26.20422 -6.7936 32.67593 -16.57303 -14.119205 22.909698 -18.908396 15.80248 -69.004944 9.364367 -20.940857 -1.2360362 -25.365835 31.844255 -0.7882485 6.922669 -20.664398 -14.550382 2.2589025 0.27518746 41.09082 1.3928359 -15.60398 3.9105315 -6.93461 -14.804443 12.551375 -9.081526 10.604366 16.935152 9.007797 -11.343781 -16.252855 31.41215 22.521172 -5.6089554 -4.8437567 11.11172 4.855079 -12.117864 22.475985 -29.036442 -28.277971 -15.825335 4.823959 -20.650425 -2.9564826 -16.007069 19.575008 -0.5730432 4.6016545 -27.675116 28.962463 -11.362774 -21.567427 -16.387764 1.4461274 8.866512 -0.93098277 43.016796 -16.473715 -15.5483265 28.609118 -19.611477 -21.39243 -3.7881124 -12.469544 -10.587419 31.76499 17.36056 5.327764 -1.8595914 24.025087 24.728579 28.07995 9.074707 18.917168 0.6966765 12.751009 -23.806526 23.911242 -2.1216125 15.024927 18.656021	C80 mycolic acid is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of hexacosanoic acid substituted at position 2 by a (1R,18Z,33Z)-1-hydroxytetrapentaconta-18,33-dien-1-yl group. (The term C80 refers to the average tail length of a reported naturally occurring range of 72-86 carbon atoms.)
119058184	2.2900798 5.896348 1.7847037 -6.4341283 -0.88427323 -4.754265 -3.959407 3.0714283 -7.5405254 6.322589 8.4976635 -6.7434864 2.7389514 -0.0493384 0.63794047 -3.8969393 3.2808542 5.898397 -10.070934 1.5850561 -1.8006945 -2.174274 -0.17679153 -11.055548 -3.919924 6.46418 1.6718117 10.50463 -5.199936 -5.7210693 0.003072381 -4.970941 -1.8748267 5.042684 11.00356 7.0606427 -2.3711593 11.590858 -1.2089498 6.2742944 0.21069649 -9.071486 -1.2295693 -1.3420224 -9.247248 2.7566848 -0.9918462 2.8722103 -2.3514364 5.418576 6.8709264 4.9937434 6.998993 5.947116 2.778322 -6.4158096 -0.86859435 0.46957242 1.2917149 -4.4095716 -0.34011906 -9.636388 -0.20072931 11.867698 3.4696958 0.6224038 0.95541793 -0.62437254 4.1530128 -7.5496492 3.2793915 -1.5121161 -3.790508 3.2521503 -1.6243021 1.615734 -2.1130583 8.029071 3.4841473 1.6380116 -4.9059224 -0.8284472 1.7544205 8.856067 2.201098 -0.4122305 -0.33872822 1.3512019 10.772811 -7.6464376 1.7668557 4.328052 8.050099 -2.2405305 -1.1210179 -1.8629943 -0.3445261 0.30470794 2.4192913 5.2485085 4.2621317 2.6213686 -6.042463 -1.4892029 -7.946189 5.809527 -0.03084822 1.9893267 5.287762 7.339983 -4.7712045 3.4887908 -9.887225 -4.270765 -0.36950338 0.27426368 -5.2775755 6.4149623 5.4038024 10.281766 12.715959 2.3298006 -0.52327335 0.5467911 6.7300973 -16.62094 7.975579 12.08466 -3.9288423 8.58209 10.054702 -7.823183 -4.053503 2.48586 7.8727217 -3.6063125 3.9451928 0.8760554 13.29497 2.76194 -5.2001705 1.1866136 2.8443925 5.052226 9.662646 -15.4120035 -5.485231 10.561041 -8.704199 0.27286848 1.1884062 -2.0933025 -8.992977 2.644332 -3.4488132 3.2924438 3.0588753 9.282897 15.031916 -2.1412475 -11.369895 4.4461555 -2.9340122 -5.7957582 8.47808 1.0509976 4.2754765 10.047705 -3.7726116 6.560369 1.9380729 6.6656356 -0.022007734 2.2673235 -1.1842111 1.2145685 12.542197 3.7441103 -9.260165 -7.5750103 0.5549992 1.2069266 -4.9802313 0.7142099 7.42489 3.569938 -2.946763 -1.1098785 4.546902 7.3341665 2.912298 11.437293 -0.5440533 -1.0361278 1.1022273 5.232721 4.8575344 5.4033246 6.105912 2.2194622 -3.5507061 1.0508846 3.2310812 2.1192322 2.8301528 -6.818007 0.8260563 -3.0214744 2.074657 -1.3041643 -3.5930703 2.4592602 6.025991 -10.343193 3.5555553 -4.201125 -2.6084194 -5.033234 7.933526 -4.6427894 -4.02704 8.914242 -6.278287 5.08453 -16.742828 3.8366652 -6.9589643 0.12993617 -5.004175 5.949528 3.1386635 1.435221 -2.986571 -4.3410287 1.1728655 0.23949695 10.61036 -1.3736585 -7.015983 -3.43216 -2.284392 -2.6229045 1.437616 -2.1304061 1.3485826 4.1017504 -0.45500612 -0.7961807 -4.558769 10.751263 8.741741 0.12455656 -1.5151576 2.433294 3.595646 -5.123542 9.058074 -5.5846477 -8.6375 -5.508611 2.8394687 -6.2479267 -2.688044 -3.493755 3.052562 1.1682402 5.7989817 -5.2978406 8.044187 -3.2699432 -6.0282774 -1.8276218 0.880137 2.9043837 -0.59064513 13.272506 -2.384561 -1.0248976 6.6245427 -5.177102 -7.149328 3.904058 -2.80002 -1.0287938 7.902696 5.381254 1.0910562 -3.1467052 7.549644 7.609083 5.793084 1.1209818 5.256595 -0.4448792 4.0570965 -3.406441 4.341906 0.4052097 3.2476103 3.4991264	20-HETrE is a HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 20 by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a HETrE and an omega-hydroxy fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 20-HETrE(1-).
86289701	1.1861681 3.5470474 0.67296225 -6.290291 0.25843328 -8.942073 -1.0592752 4.8543305 -0.30725998 3.2579248 2.6476903 -8.27845 -2.9314833 1.6290263 -0.59229994 -1.8763227 0.88061816 0.9862219 -15.277408 3.53212 -7.3130026 -8.747639 -3.338056 -11.507739 -5.0163684 6.76097 0.6266883 10.4489355 -3.4803348 -5.5370817 1.951272 -4.154604 0.44432133 7.925184 11.466758 4.730891 -6.0424037 13.638562 -3.2397857 5.353783 -6.191551 -5.069301 -0.19785208 -1.7443644 -8.711759 -1.5063761 -1.6790756 3.3991525 0.26955962 11.055875 7.1065874 0.22909282 7.2390985 3.7470105 7.6587214 -4.680838 0.7868342 2.392667 -0.2233254 -2.4851596 -0.94623923 -10.257296 1.6373055 13.1052685 1.5727175 -0.54959345 1.2287475 1.864058 2.887077 -5.2584596 -0.37374136 1.7217675 -7.9667706 6.358779 -1.3649325 -2.5011737 -6.221441 8.44884 1.4272516 3.7183852 -10.043109 -3.6916134 -0.9417491 6.637198 3.934157 -3.3025925 4.171536 2.552347 12.120591 -5.860136 0.2565241 4.5808377 4.3016515 0.10037282 -0.66619754 -1.1433791 2.0497506 -0.17601432 3.8965936 3.587422 6.7871747 2.0396602 -7.2019296 -1.8993115 -2.8263278 6.0196233 -1.5236717 0.4367602 1.5850894 8.835209 -6.4772863 4.5844455 -4.4624696 -1.1563439 5.3403993 -4.7275386 -1.0078866 4.9697723 7.089731 9.172112 10.281676 4.162586 -8.8298855 -1.4592806 3.5332692 -17.194105 10.676893 10.144827 -4.940917 5.1359043 8.721206 -4.5180936 -8.626299 7.547817 11.138173 -0.76513577 5.1575017 2.8445477 15.024243 3.8818445 -7.9583254 0.8738397 0.041465998 5.4175506 13.716817 -13.252548 -7.547796 13.518303 -10.435526 1.8751885 5.00313 0.92131853 -9.165186 3.6142836 -4.162469 4.21865 10.696396 10.978793 16.026842 -2.9707484 -13.883522 1.6263824 -7.217588 -6.1564875 4.479434 -0.31748 12.9173765 11.091455 -6.7403746 4.643413 4.973789 9.905694 0.5360211 0.6984101 -2.9090793 -1.83064 14.35338 7.852708 -11.069449 -10.363303 -0.42915046 0.77720207 -7.2366934 2.0712597 6.8705463 3.2685978 -2.014525 -2.1228557 4.610092 7.703181 5.443633 11.890804 -1.2757773 -0.942505 -0.34259716 3.064631 1.4957119 6.2047186 5.6999373 2.4603956 -5.3880982 0.5806445 4.9759464 7.6962624 2.9357378 -6.120805 0.43953565 -0.35341036 -0.029263923 2.507737 -1.1134598 -1.8293467 -0.52782637 -8.482037 -0.7156197 1.6468276 -5.4334135 -1.7650701 7.0286455 -4.134101 -3.3818104 3.5921938 -4.735072 6.5096087 -15.127733 -0.98052067 -7.4600205 2.218078 -4.4246573 7.013238 1.0820802 1.9513884 -4.207688 -2.686594 -0.36821744 0.76209366 12.374531 0.86967427 -6.692888 -1.6078604 -3.0193284 -2.4118493 1.1814317 -1.0054389 5.220829 2.8596191 2.0024195 -3.4065793 -4.6559954 2.141352 7.0584893 -0.16542697 -3.50634 3.586023 2.6191783 0.45738727 5.8901176 -9.763945 -6.4189887 -0.9072057 -2.375041 -5.4125447 -0.5306045 -2.4810567 4.3642454 -0.541446 3.1854174 -5.51737 8.180447 -2.6953933 -4.517445 -3.1426191 2.0662067 1.3796195 5.703101 11.241148 -3.359272 -5.7360277 4.7832565 -2.5864744 -5.0768337 -2.5250063 -0.19486782 -1.3880793 7.6218076 -1.1162168 -2.3627923 -2.0880835 8.990552 4.5365725 6.9724784 -1.6702279 10.773156 -2.3347485 1.5344424 -12.492978 3.4857264 -1.8927234 5.317557 5.841369	Ascr#30 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (16R)-16-hydroxymargaric acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (16R)-16-hydroxymargaric acid. It is a conjugate acid of an ascr#30(1-).
86290195	4.0101423 5.1618643 3.1594594 -11.951389 2.7582023 -7.7184005 -4.025573 9.572282 -8.933543 4.8189063 8.249745 -13.881218 1.7987914 -6.279837 -4.249882 -7.8830433 -3.0771317 8.344789 -12.106249 -1.6622385 -9.5478945 -5.501385 0.6907559 -20.629883 -2.7785738 12.232261 1.1102018 12.676321 -9.31079 -9.008889 0.5212225 -8.9274845 -1.3263206 9.427236 9.7176285 8.447215 -8.107419 21.679815 -3.135381 13.492524 -4.935681 -14.692507 -0.24223137 -3.964486 -16.56784 -0.38929126 -4.7610703 5.1610203 -1.522087 10.04064 11.305017 5.6136365 8.685478 9.463602 7.795405 -11.112833 3.8408341 -3.8891416 0.3554124 -3.779388 -3.370042 -16.902533 1.6223493 18.964983 9.721729 1.608808 -1.1825243 -2.593156 6.251561 -3.1237836 -0.30739743 -2.1578248 -7.9177704 9.231598 -4.6849837 0.139851 -1.23551 8.257217 1.4878286 2.1667027 -10.840055 -4.039523 0.037821002 10.069514 3.9104252 -0.55535245 5.4297366 6.100442 17.152386 -8.554254 4.192876 11.31189 8.017154 -1.5595187 0.7338015 -1.6083912 2.88314 -1.0360254 8.475621 11.220559 8.557533 7.3728437 -7.900442 -1.7473283 -15.267118 8.638571 2.9306655 1.2465937 4.988795 15.092779 -7.2884603 8.989671 -12.681581 -2.0018225 1.7830588 -0.9083564 -0.8966007 5.2881203 9.73587 14.028155 18.378395 5.348257 -10.733326 -1.8041525 4.701366 -21.648787 11.095642 16.833199 3.0036614 8.688299 18.62199 -11.261065 -6.649133 6.8141017 10.1364975 -3.6922886 7.3636856 5.0577745 21.43409 -1.5552571 -10.878923 1.7984811 0.29667553 8.344328 16.61733 -22.979355 -7.3565807 16.003754 -11.367416 3.1016405 4.5204372 0.23526879 -10.775189 3.866293 -8.208136 5.1129766 10.114072 15.808638 22.20946 -0.43595344 -16.388205 3.6093392 -8.799578 -12.508489 11.04549 0.2255671 8.961208 14.499461 -8.171031 11.839084 6.5426164 13.538495 -3.3434937 2.593778 -3.8101277 -2.1139984 20.713873 8.279989 -19.252691 -21.991966 4.0343466 2.131102 -7.3635197 3.2299793 11.163378 7.1084075 -4.5612655 2.2498953 8.667087 15.036853 4.3426332 21.144617 -5.0215263 -0.72182727 -2.9336627 1.5352049 1.9414271 11.510081 7.7570076 2.0264719 -12.324106 -1.6385463 5.722379 6.9042983 2.549733 -12.3850155 2.3031561 1.4300803 0.65003556 2.7480476 -7.8672185 -1.8200635 7.894108 -14.587114 0.99023515 -2.1349986 -12.410966 -3.965878 13.750313 -4.9273458 -5.438007 9.180267 -9.23988 7.871736 -29.03881 3.6225119 -7.1728005 0.94336027 -11.676522 11.150818 0.24186659 3.2171917 -10.145653 -8.671936 2.7828035 1.7781187 19.16922 0.12670635 -6.0379915 3.0110846 -0.8221767 -4.509444 4.7691507 -3.897532 5.2902174 4.029849 4.817921 -3.3389542 -7.1242743 10.628756 10.175194 -1.9491115 -3.066305 3.066147 2.0308602 -3.77085 10.32008 -11.166313 -10.247034 -7.2229347 3.3633912 -9.357272 0.06557058 -6.6542335 9.516807 0.7734834 -0.06638038 -10.529601 12.370423 -5.2372847 -8.754556 -6.4051995 4.719227 5.66723 1.5675565 16.214369 -5.771187 -6.9147015 10.024016 -7.205885 -9.094467 -1.951657 -4.8823357 -4.8145924 13.325593 6.8398275 2.9681659 -3.096103 9.324142 7.369884 14.862557 5.271283 9.366874 -0.782483 4.9553733 -13.4497 9.163936 -0.78445697 7.2424784 8.9946995	9-PAHSA(1-) is a long-chain fatty acid anion that is the conjugate base of 9-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite, a hypoglycemic agent and an anti-inflammatory agent. It is a conjugate base of a 9-PAHSA.
132282475	2.7496722 3.7841446 2.193667 -6.3911777 0.9854114 -8.457433 -1.8335102 5.063926 -0.34896094 4.1733074 3.1721659 -6.555914 -2.8106525 0.016238615 -0.84817123 -2.8107877 0.6628487 2.4427772 -14.1029005 2.5416095 -7.287401 -9.152998 -4.0115576 -12.444168 -5.068143 8.013643 0.951889 9.76474 -3.7872794 -5.5663233 0.6121391 -5.1734743 0.6523547 7.250347 10.983487 4.396979 -5.7656703 15.554966 -3.2646399 6.229021 -6.7532926 -6.69675 1.0064727 -0.490694 -8.170408 -0.68990266 -2.1580665 3.004756 -0.6241402 10.544513 7.874338 0.47440195 8.054589 3.8983366 8.123184 -4.922295 0.5786859 1.3545179 -0.27594694 -1.7499641 -0.59141797 -9.751585 0.0066851843 12.187438 3.823502 -1.1873 0.22217666 0.36433542 3.129289 -5.430332 -0.011349827 0.44431704 -7.2242894 6.4038253 -1.8143293 -2.153007 -5.7127867 7.8885036 0.50328153 2.5073154 -9.861587 -5.155413 -0.30582616 5.533733 3.7008345 -1.9125694 4.408759 3.2325847 11.167696 -5.755398 1.0105982 6.4163685 4.5103865 -0.66223496 -1.1585917 -2.1148283 3.1996245 -0.8786597 4.6209726 4.366907 7.463908 2.809962 -7.157326 -1.7908726 -3.9564023 6.646416 0.1894234 -0.5646502 3.0984008 9.8898115 -6.7148943 6.3231597 -4.413302 -0.78173244 6.6693954 -4.25376 -0.90330243 3.483184 7.9242377 9.206018 12.252994 3.5391738 -9.905426 -2.3342738 4.2345557 -18.390263 9.970962 9.665729 -3.1675172 6.489424 9.044455 -6.0271893 -7.9299297 7.754648 11.132505 0.1711556 6.682519 1.9652349 14.716375 3.6598961 -7.976643 1.351388 0.3663455 5.7849846 14.366552 -13.202146 -7.1763415 14.785487 -10.147717 2.2360318 5.6457 2.0261233 -7.5376153 1.7902504 -5.577242 5.138574 11.126272 11.184441 16.705513 -2.1052823 -14.618023 2.1200836 -7.5345535 -6.265508 6.520638 -0.3882559 11.872544 11.176113 -7.4407215 6.012077 6.0260787 9.850479 0.30784744 -0.13894379 -2.5225134 -1.3977165 14.55891 7.6720905 -10.390912 -10.993558 -0.41834882 1.763824 -7.423572 1.6604788 6.1925273 2.4346826 -1.9527408 -1.6806306 4.751626 7.90868 5.3473825 12.964845 -2.042216 0.51859933 -1.6037817 3.6668942 0.83876085 6.6921854 5.412292 2.1217663 -6.8424363 -0.7277886 5.5409145 8.170798 3.1531441 -7.5122013 -0.12501688 0.43635386 -0.85436714 3.0734563 -2.6063912 -2.2035341 0.74861014 -9.694809 -0.43046606 1.4315028 -6.5127354 -2.2453723 6.652183 -4.142459 -2.8652606 3.738367 -4.7967253 6.2133026 -16.369228 -1.6898694 -6.436757 0.9027452 -4.313799 6.2333674 -0.06075633 1.8884864 -4.040397 -3.0039127 -0.6713164 0.9871095 13.63126 0.33194357 -6.5144196 -0.93750334 -1.1021136 -3.5886514 1.3352436 -2.048195 5.8391795 3.011002 3.1656353 -2.7114797 -3.532928 3.6412544 6.981074 -0.015387833 -2.916345 3.8039954 2.5634956 0.5548498 6.0654535 -11.281475 -7.405307 -3.04254 -1.8848011 -6.1920958 0.13313873 -3.8284283 4.8117924 -1.6803951 1.900855 -5.756614 8.94922 -2.9241145 -5.5946507 -2.1460066 3.497061 2.097439 5.026415 11.996681 -2.9834082 -6.75468 5.443053 -2.4662447 -4.4585705 -3.386065 -1.7566158 -3.3420281 8.568697 -1.1179281 -1.058174 -2.0966332 9.008626 4.9182153 7.834662 -0.27290705 10.487176 -0.32141912 3.391063 -10.979717 4.4387 -1.7576942 6.277656 6.236045	Oscr#30(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#30, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#30.
124202364	5.3554997 10.137328 5.887744 -14.608347 -3.672727 -15.493584 -5.217692 8.323164 -11.956552 9.059522 15.297325 -12.061978 5.7706876 -5.003185 -2.2035723 -11.403874 0.02587749 4.2175117 -14.771864 6.203382 -13.132303 -12.449053 -8.027756 -18.674076 -6.3237634 11.288627 11.105953 13.989406 -8.43603 -15.121563 -4.8342843 -13.450011 -2.4522123 12.360616 13.666188 10.854879 -1.6531278 14.206538 0.4165142 17.91128 -4.0595703 -11.914495 0.976058 0.72444576 -16.037926 5.8188486 -0.0028454456 2.4568694 -8.715449 6.9403396 16.569786 5.9723563 8.815233 11.67547 7.929364 -5.087748 5.5432186 -0.34877205 -0.7405709 -4.7842565 0.15845633 -11.413336 3.4712725 12.889686 -1.9149958 4.671253 6.2357802 0.10685877 5.410322 -6.9041104 7.141765 6.5183926 -11.758873 0.4150536 -9.047588 1.4888988 -9.687789 2.8276255 1.0112607 7.5029893 -11.617507 -7.7119617 -0.9566434 11.850995 6.3503346 -5.7794065 -1.8378143 7.7945237 9.627806 -2.2993047 0.98207104 6.7317724 4.7544937 4.2364144 -5.049191 2.8711681 1.2465943 -2.0011466 -4.2982526 3.666297 8.078372 3.7390099 -9.409686 -7.531452 -8.884464 0.69400173 -4.175634 -0.93750465 2.6233118 12.087574 -9.575782 -3.771578 -16.391499 -1.7068188 1.3333015 -0.9532832 -3.1748009 6.994074 8.354069 13.413821 16.66816 -1.7739017 -3.7604413 -1.7849891 7.8596683 -20.050943 16.803036 19.480165 -3.4848897 7.996653 17.786348 -4.7825127 -9.333843 7.8592424 10.799221 -5.6380334 1.1308196 -1.8500761 24.707167 1.4019299 -2.2619772 -1.029868 6.226871 15.103433 16.695776 -21.653137 -2.3873298 12.77153 -8.288568 0.21862045 0.19273219 0.28252217 -14.079732 1.6740043 -0.042582676 -0.86678755 7.520131 11.398691 17.419325 -4.1617336 -20.920998 8.603885 -3.2219262 -12.614729 9.094341 -9.911172 11.127951 11.489373 -10.583419 8.40432 -2.9751937 12.498034 0.88016665 2.2685056 -1.2622035 -1.4622416 21.708967 11.057303 -11.228165 -18.854729 10.854386 1.1114017 -11.20693 4.8594656 9.675708 4.615965 -9.529793 0.9991634 6.4010663 12.960676 11.464349 19.900284 0.7383517 -6.6648407 -5.2170415 6.3657093 7.8154616 7.282346 6.748169 -1.9582282 -8.604309 -1.0251049 5.4041204 6.6187754 0.925111 -7.431409 5.354148 -0.16483054 7.9256005 3.019335 -1.6021683 1.4018878 6.496191 -8.052877 7.5057135 -0.9893334 -10.941846 -8.184768 9.415157 -0.9831578 -0.73550045 13.802852 -8.847739 6.986382 -23.716166 4.156004 -5.8716707 1.901437 -12.754812 9.305763 1.9176136 4.9487524 -9.400628 -8.83159 8.474538 -1.4486134 12.751434 -5.268646 -6.246464 -3.377796 4.184892 -1.0219219 -0.5646592 -7.204628 5.2595825 -0.67547774 -2.7810905 0.597694 -10.644833 11.022236 16.476376 5.381343 -0.9930806 6.349516 -1.1914444 -4.8156466 17.169266 -7.1087403 -4.6467805 -7.6172633 8.115989 -12.776006 -2.2984383 -4.7831864 4.262376 5.5828075 10.173463 0.35337582 16.961737 -7.353742 -6.789837 0.12168285 8.358434 9.989484 8.514027 8.484482 0.554985 0.9604498 0.21929294 -6.3863897 -11.200602 6.2806034 -5.618832 0.43468848 14.605125 6.716228 0.5453236 -0.69598985 11.3761835 3.7981114 21.074783 4.0766473 8.473142 -5.4537854 1.0033263 -9.684886 2.3607981 3.2597 10.9078665 5.372613	11,12-dihydro-12-oxoleukotriene C4(2-) is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutathionyl alpha-amino group of 11,12-dihydro-12-oxoleukotriene C4; major species at pH 7.3. It is a leukotriene anion and a tricarboxylic acid dianion. It is a conjugate base of an 11,12-dihydro-12-oxoleukotriene C4.
49852344	8.876612 47.596626 8.2465925 0.3347758 17.726196 -68.77077 -7.081069 26.92939 40.648964 20.210155 17.093502 -34.467117 -19.962826 39.76678 21.09533 -9.55793 15.378899 -11.1979885 -84.29237 36.099728 -32.840214 -36.32481 -50.94192 -15.168807 -38.741985 6.535343 -8.202939 29.196266 0.3259738 -28.767979 7.4523335 9.259284 12.788907 21.985233 55.948856 -1.6784973 1.8097337 34.279682 10.269041 -17.276302 -34.264355 15.376031 -13.610853 -11.174601 -27.789867 0.24408203 10.477853 6.8386703 2.7775548 33.37725 36.70075 -13.908673 26.308868 18.32818 43.46633 -10.774817 -10.28736 1.3163195 -25.72252 -21.722359 8.535418 -20.869577 14.667341 23.949135 -20.380041 -2.0127401 8.339533 8.175507 8.576518 -1.7946578 3.0815737 10.149968 -40.71723 17.320639 0.9710321 1.0412714 -47.854397 37.85776 5.967885 13.428146 -13.945084 -21.04023 -1.6290382 14.129095 -1.4666623 0.39575753 38.542843 10.204493 26.873884 -27.225641 -9.609866 -12.088225 11.277609 -2.8286967 -14.468937 -8.24633 32.91599 -3.8696208 9.158062 -8.1818285 22.94301 8.157872 -41.341904 1.068296 18.785538 0.2884639 15.955078 -1.9042765 12.78601 33.0178 -29.55872 5.92616 -4.3300166 -10.621918 50.775585 -15.723244 -8.3042555 4.507888 44.961292 23.99944 40.638496 -0.006679818 -65.51843 -1.8494747 29.739965 -52.875664 69.30638 28.095446 -20.817822 37.263412 9.24398 12.592412 -42.14426 48.602932 77.71394 10.463061 26.610687 -6.03052 49.0915 46.97092 -2.576213 -8.262306 12.035785 25.44777 65.768196 -26.889055 -17.843357 63.50423 -54.14674 8.296306 43.571392 6.6783233 -57.653408 2.7728603 -11.257217 20.241112 55.324818 43.123898 52.009964 -21.619682 -31.89992 -1.0101569 -52.576546 -7.9364653 15.456483 -27.895126 91.42889 21.114706 -24.695084 -8.612907 22.259706 16.141426 38.817394 -21.432365 0.27874163 -5.694718 37.313393 12.301766 14.774995 10.377541 -21.593878 2.4517653 -13.596334 -14.874643 28.48425 -8.412479 7.2167807 -21.6477 1.5994219 -18.580223 37.769623 12.574294 5.2685404 2.9876997 -9.306528 19.306612 -3.9801133 -16.822294 -8.461672 -2.319276 -3.5280669 -17.148445 26.57507 40.349136 21.343605 10.478943 -2.0450928 -16.607145 18.990221 32.885563 11.041287 5.9906626 -13.318626 17.357946 -12.431301 33.340847 5.2791996 20.355536 19.712664 -15.517246 -10.775906 -44.173904 -11.561771 17.868095 -20.252386 -34.994854 -19.986694 -9.479457 18.92787 -8.915488 -1.6213789 23.188566 3.367322 1.5730007 -9.849275 3.8100705 40.595554 -6.3943005 -21.24612 -17.989262 0.053885497 -16.89095 -11.828144 -5.4819922 28.91171 -0.7176533 2.5764284 -24.605995 -3.0134292 -13.029533 17.115862 17.586258 6.805162 5.616607 10.476366 34.914005 -8.40048 -56.87505 -21.289547 -1.2331553 -21.706713 -13.94583 1.3966197 5.406673 8.875841 -15.07824 13.258524 11.016003 9.033349 -0.43783298 4.5220995 16.871754 19.396025 -15.696211 58.407845 25.789362 5.0033712 -32.063553 5.822398 17.13099 16.163578 -23.670145 -8.092244 -0.7523354 19.89952 -38.842167 -6.8373 -24.675205 20.766891 -11.807585 14.878725 -14.648929 38.775127 -14.753443 11.327578 -32.05037 -15.310841 4.6087317 8.899005 13.805783	Poly-ADP-D-ribose is a biomacromolecule that is composed of ADP-D-ribose units linked through glycosidic ribose-ribose 1''->2' bonds. Branching may also occur. It is a biomacromolecule and a polysaccharide derivative. It contains an ADP-D-ribose.
12447	-0.24210489 8.623979 -8.121955 -1.8988943 3.3682518 -8.735075 -11.555168 5.2849493 -6.0118747 8.869413 6.979367 -10.249268 1.1108315 9.748531 7.4804497 -4.027861 3.1549823 0.2652507 -13.105815 3.814671 -4.791457 -4.211372 -2.4658146 -3.706503 3.245539 0.8277036 -3.0836713 8.158135 -1.515971 -9.488444 -1.0272402 -1.7166506 3.7438998 5.5747237 0.11374449 4.7658305 1.9349749 3.7025614 0.73561287 -1.9524268 -2.4882762 4.571331 3.9316514 -6.3152905 -2.6458297 -3.0852334 8.181213 -5.914075 -3.5396252 4.4702535 7.8731623 -1.5044428 5.6086483 2.486 -1.5272533 -1.2042156 -4.5169277 -8.91487 -5.3700233 -1.6200385 5.0806994 -1.4588562 -0.4590659 -2.3105073 -3.0431361 2.28702 0.34016365 3.4250126 -4.110237 3.3566496 1.9821151 1.3769475 -5.135789 0.6672312 -1.6627162 -2.403664 -3.8945377 4.611021 8.958423 8.915014 4.0369635 -5.2033286 0.17462952 1.6238052 -2.0322306 -2.5792227 2.680444 -2.0055084 7.176649 -1.9934263 -1.765322 -6.132512 0.26004466 0.3340655 1.4729503 2.0070162 0.88011116 -2.13406 -8.725327 -1.6958473 -5.829336 -4.97362 -6.326486 -1.0770223 6.534642 0.48856407 2.7726314 -6.3230333 2.2975495 1.6349062 -6.396519 -3.18004 -5.295246 -2.6114647 9.297924 -1.700263 8.085653 0.7525666 -1.093828 7.0494494 2.6403904 -4.9711103 -4.5286684 -0.9362197 7.770252 -5.181475 6.5116954 5.905118 0.13213934 5.308939 8.3165 2.7247348 -6.9377804 1.0995233 4.8504853 2.5498497 -3.2805724 -3.0865777 0.31911272 6.253361 -1.520855 -1.5447737 1.1810079 2.1470137 9.362119 -4.580693 -2.3134925 1.8471748 -8.909176 1.9191662 10.560452 -8.1991205 -11.876864 1.4301105 -4.0904593 -0.9901379 5.2755213 0.113813765 -0.079273574 -7.3921 2.0887737 -2.9066582 -4.464491 -2.967353 9.180725 -3.7075963 10.026242 4.9754586 -5.00142 -5.121832 -0.34326848 -2.6994236 7.4810414 0.26026165 5.5630484 -3.9327803 4.6840944 -0.70185715 -4.623246 0.71017563 8.933478 0.8781177 -5.8120613 -7.0884914 5.081185 1.1789186 -10.744434 3.991962 -0.4465659 0.8917507 10.409517 -2.8690612 -2.021508 -0.22128603 -8.416273 -2.6380854 4.613236 0.054904222 0.104652256 -1.6751442 -0.6088949 -15.146333 -0.006687455 2.5638587 1.8981476 3.3525796 2.6895266 -5.04382 9.08444 3.1964486 -4.017841 13.861526 4.447857 2.0017762 5.688194 2.1238482 -2.497907 6.257268 -1.6835322 -6.5336337 3.840539 -14.420867 -8.597783 -3.7630956 -7.490925 0.18240365 7.3981056 -5.1957073 4.7163053 -4.2810936 3.6837115 13.37724 1.7053145 -4.645139 -2.2728055 3.1781034 -1.6003803 -0.47694865 3.5091555 -4.795178 0.164933 -4.7861366 -4.527417 3.1897724 -6.6861877 -5.405586 6.791539 0.1926073 -4.545842 2.6787775 2.9820144 8.028014 5.3231015 2.3555424 -3.2909455 2.0078547 3.405536 -2.2217216 0.4860076 -9.20495 -1.2188871 -2.249804 -7.352321 5.387535 -6.9995966 -1.9003621 -1.228141 1.5524454 -1.1837093 7.0257945 0.5040326 0.5843229 0.08421564 6.1998024 10.0186405 -8.127537 5.5620575 8.097029 2.2330089 0.5212556 -6.0208554 -8.927631 -1.2213683 8.826067 4.130932 -5.179031 3.5979614 1.4585938 2.1831553 -1.2145352 -0.20220694 2.0805683 6.3751726 -2.7104924 1.0236129 -4.761063 5.0072575 1.6041404 -0.82263994 5.3693757	Rosanilin is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the major constituents of Basic fuchsin, together with pararosanilin, magenta II and new fuchsin. It has a role as a fluorochrome, a histological dye and a carcinogenic agent. It contains a rosanilin(1+).
90659793	-0.7079263 25.637217 12.782675 -18.870975 1.6505659 -51.148125 -2.5101109 9.678297 10.590071 15.505251 13.820894 -25.504896 -16.464144 4.471358 6.4836044 -11.659263 8.600726 -6.0097613 -66.998085 23.489376 -24.046656 -41.594193 -23.89934 -37.253788 -22.257587 21.565304 10.29755 29.957857 -8.967877 -24.550781 9.486984 -18.005959 2.159602 31.208433 47.51877 14.504466 -21.342777 48.933624 -2.5261652 14.961188 -27.245106 -9.026896 -1.9733818 -2.479788 -26.487728 -0.6453175 -8.026191 23.050077 -7.7786403 55.580524 31.116846 2.2081532 32.37829 16.118338 38.913403 -11.916585 -2.0618973 22.730389 -5.6403956 -12.814518 7.7465534 -38.155495 7.1717253 40.289604 -1.8006699 -0.5030036 11.587761 4.2092414 5.037814 -19.37533 0.5926063 6.1227946 -32.183582 18.750113 -5.109609 -10.401648 -36.062363 33.935482 2.2707326 10.207084 -35.540695 -19.579998 -8.582222 22.015789 18.019192 -9.213914 24.531084 12.633156 43.034462 -16.906076 4.1196127 11.009662 9.731557 6.099742 -2.0350547 -6.3537707 19.546038 5.100681 6.1830482 7.6031365 32.590046 6.953714 -38.744564 -5.5563493 2.0508351 16.727993 -3.6164498 8.729864 9.670239 30.676756 -25.221643 20.8027 -10.228404 -7.7134223 34.712383 -22.187733 -15.475051 21.234936 34.092026 36.275486 40.103306 16.480757 -37.855747 -7.834484 25.352694 -67.71445 46.414524 41.84096 -23.125145 29.348907 22.493658 -1.6905222 -37.46512 42.841564 58.397537 0.065276794 17.03915 -1.7128674 63.2843 25.534443 -29.75991 0.9048791 9.423892 21.558516 67.00191 -50.960697 -26.19223 55.650307 -40.80407 5.903228 20.587723 9.977564 -34.90965 15.458477 -7.6801033 18.528933 49.553013 43.53909 69.75283 -11.248576 -57.34434 4.206676 -30.303116 -16.677967 26.501066 -2.743592 69.196434 32.50032 -32.941128 15.666462 22.692755 41.001514 15.3765 -5.708401 -13.882242 0.19398616 60.66923 41.239353 -33.940666 -33.04898 -19.193783 6.0490737 -32.154324 7.955092 18.712563 5.026819 0.7407452 -13.917472 21.119223 17.891546 21.04495 37.047947 0.39574468 8.958226 2.5125477 19.19289 9.647566 16.774988 17.308624 6.7836914 -11.075296 -2.5324337 18.890266 34.198723 15.996579 -18.759539 -0.65491354 -0.43941224 0.6694057 16.476877 -0.70519 -7.516121 -4.1898537 -25.589571 -7.5242915 16.463223 -20.362144 -5.15691 29.043365 -18.350592 -9.840344 12.841988 -12.731636 30.775005 -48.425854 -13.456425 -30.610096 11.027126 -7.4619546 29.935724 0.3412888 9.553973 -7.063252 -7.536399 0.6989856 0.8618775 42.086246 0.9467889 -40.75226 -14.508351 -5.7637687 -8.630696 6.3018045 -11.9012165 26.21988 11.102346 5.219037 -19.736256 -15.561509 13.528177 22.072222 5.6556954 -14.156226 17.91727 15.275544 7.77832 14.672291 -42.81237 -26.352562 -1.0270329 -9.900585 -26.25087 3.6713326 -11.237414 15.785614 -9.299425 18.006111 -0.78369707 38.735672 -14.961163 -7.281019 -5.456933 1.0453044 7.535876 34.182693 52.290245 -13.348073 -21.269434 28.616335 5.0496526 -10.707064 -4.0768104 0.023335628 -1.5899996 40.012104 -9.156023 -10.84596 -6.4595118 38.704044 17.547281 30.613712 -11.205982 51.277752 -6.9578147 14.081431 -48.470623 3.7436104 -9.10857 27.748533 19.534056	Beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:0) is a sialotetraosylceramide having beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
25201795	0.10529259 5.205256 1.1026856 -2.029949 -2.0874598 -5.4537253 -0.22496015 -1.0990745 3.2868385 1.7591772 1.4852017 -1.900722 -2.5701785 5.1694756 0.6208017 0.44421932 5.121349 -1.3873804 -9.354629 3.5358033 -1.173213 -7.2299137 -3.0789423 -0.45256186 -3.7039742 0.7873992 0.34877488 3.5277855 0.699205 -1.6194791 0.7947381 -1.4670767 1.7461014 3.805518 5.963792 0.708531 -1.9371518 4.0362835 -1.6980515 -0.1247625 -4.3294716 0.49675757 2.0118325 -1.4795209 -1.567775 1.0069044 0.30657524 1.4966136 -1.5824645 5.078574 2.8897552 -1.9572989 2.4285886 -0.038590357 2.6769733 3.5611506 -2.6919532 3.7827165 -1.6660748 -1.0621538 2.25237 -2.8459935 -0.7420121 4.799088 -1.8109595 -1.3496753 1.228804 3.9625084 -1.5413077 -3.2305453 -0.938681 2.0385833 -2.8243961 0.49024796 2.0584984 -1.5585997 -2.937956 5.7757635 1.0096438 1.725292 -1.9414489 -2.815817 -1.0512391 1.5345463 0.63088155 -1.8225675 2.9029477 -0.38837162 4.9287114 -2.8743 1.2646425 -0.0066359546 -1.5496463 0.21817353 -1.8048713 1.2801887 1.8650265 2.7892046 -1.7423984 -0.8426795 3.1383898 -1.9301119 -5.6132417 -0.36691406 5.0962543 1.1282542 -0.5703105 0.03734541 -0.53152287 2.6735632 -3.7499614 1.0924658 3.0940576 -1.2047275 6.934766 -3.1826859 -1.2241882 -0.26100022 2.740533 3.2126482 2.3654623 0.8224772 -5.8451076 -1.6020006 2.3575068 -6.306749 4.175506 3.0736349 -3.2632546 3.329128 -0.54257107 1.7001137 -4.806519 2.2887063 9.131168 3.4951298 3.9287534 -0.3903299 6.564489 5.467214 -1.9192898 0.7310557 0.08731052 0.5192094 5.1721916 -2.7681773 -4.784133 4.3979034 -3.2948031 0.089205295 2.9567368 1.4336283 -5.5893807 1.0301812 -1.149698 2.1561632 6.4437304 2.1529896 4.682061 -2.8851187 -4.224143 1.108775 -3.007552 -1.0169333 -0.38998628 -1.050519 10.2074375 1.4265412 -4.2295704 -1.2091249 1.8315254 4.964151 2.7664278 -1.8980569 -1.2858216 -0.19762434 3.2750912 2.9485931 -1.304256 1.8671045 -4.3533974 -0.7680815 -6.213885 0.91644955 1.3433717 -1.7064133 0.26791364 -0.4209963 0.46904194 -0.60126173 3.0144858 3.4565217 1.3419706 0.3815003 0.7805082 2.3434556 3.4887102 -0.24566877 -0.018451124 1.1633835 1.0597228 -1.015208 2.0343866 4.2782817 2.864044 0.62890387 1.0456082 0.4798524 2.0743294 3.846518 1.7455473 0.30263358 -2.2533386 -3.2793646 -0.41433632 0.89658815 -0.99074346 0.7870216 1.8627037 -0.53179014 -0.18009755 -2.1948373 -0.19259965 3.306427 -0.57289505 -4.54013 -2.7768323 0.60235333 1.3022287 -0.9691566 1.3055351 -0.035107598 1.3060147 1.5964416 -2.1891792 -0.29791173 2.2979274 -0.11589946 -4.0368404 -3.011543 -2.1641471 -1.6738069 -3.5896897 0.6376519 2.5285964 -0.7659603 -1.442569 0.034217536 -0.49359757 -1.967837 2.180625 0.66393447 -3.1258945 3.1484313 2.069325 1.6566366 1.3191601 -3.6605 -0.63153 2.0129957 -3.7639084 -2.5182447 -0.49138367 0.8360491 -0.039329126 -1.8872076 3.1056867 0.08431888 1.7208674 -1.8650327 1.7928163 0.1410973 -1.5831181 3.138491 4.484039 5.06829 0.013590798 -0.2521373 0.9620023 0.6448683 -2.601768 -2.7418761 -1.0972292 1.1509426 2.7138963 -3.9766471 -3.122037 -1.1969941 4.8169026 2.9954493 0.34200674 -3.6928546 8.754694 0.6614331 -0.43452138 -6.703392 1.5078855 -2.473482 4.315962 2.6036522	5-epi-valiolone is a member of the class of cyclitols that is valiolone in which the stererocentre at position 5 has been inverted. It has a role as a bacterial metabolite. It is a cyclitol and an alicyclic ketone.
89377	0.97800004 4.241672 0.6792299 -6.004771 0.41183725 -5.5731635 -2.41018 5.4413686 -4.6363435 2.6565835 3.7606325 -9.710284 0.03837961 -1.3356152 -1.6852698 -3.6517923 -1.6160423 2.3277144 -8.652102 0.6938074 -6.0695567 -4.8693085 -0.622625 -11.364473 -2.0462387 6.7427316 1.2532097 6.411112 -5.287896 -6.7724533 0.32694203 -4.4625454 -0.5593835 6.6101465 5.519901 5.877742 -4.4406443 11.2665415 -3.1649446 6.9506097 -3.4297204 -6.3441434 -0.48936498 -2.1171978 -9.220783 0.70155895 -2.1827018 3.672727 -1.061239 6.950344 5.8022485 2.857005 4.624539 5.849663 4.274246 -4.6101913 2.9471033 -0.41656464 0.21168455 -3.0121841 -1.2863269 -10.276289 3.2423604 10.956231 3.3835297 0.47416967 0.7378164 -0.993265 1.2599678 -0.9310632 0.9012294 0.51650953 -4.559754 4.6312666 -2.704253 0.046610907 -1.2903901 4.6012874 1.312269 1.2743759 -6.1463566 -3.109937 0.75744957 5.870139 2.692498 -2.7485578 3.496569 3.6067092 10.222052 -3.6917562 1.5021472 3.5525663 4.0119395 -0.18457508 2.1272361 1.4356704 0.38591546 -0.21553762 2.3835156 5.1343617 4.4753513 3.6206894 -5.3180876 -2.789969 -5.6920104 3.0132723 -1.0893373 3.4151502 1.8585982 7.119063 -4.063295 2.78855 -7.3331075 -1.8105266 1.3124406 -1.9738861 -1.2823555 4.0596704 5.0097847 8.502104 8.265005 4.42783 -7.055034 -0.41390127 1.8663714 -9.296443 6.043763 9.72267 -0.94965386 3.8599021 9.460338 -3.6254973 -4.201169 3.3986242 6.370976 -2.84237 2.152361 2.5187 13.565175 -1.3349683 -5.9749174 0.57747734 0.6047478 5.3246737 9.457256 -12.875161 -4.0844455 7.5891643 -5.840668 2.236257 1.875834 -0.6200893 -8.073279 3.3253696 -2.9159188 2.436945 6.197346 8.828077 12.185779 -0.6433623 -8.955986 1.7401135 -4.411209 -6.5257764 5.233574 0.5647285 6.9726005 6.053008 -3.53407 6.497927 2.8013134 8.528547 -0.24908206 0.16036335 -2.983636 -0.16271873 12.406722 6.6375217 -10.163265 -12.070524 0.9215776 -0.33368146 -5.8027706 2.822476 7.111872 3.7247028 -1.8382423 0.48648775 5.319153 8.04631 3.0998068 10.517439 -2.5340328 -1.6505564 -0.044128437 2.0547254 1.5235122 5.948108 3.534753 0.13180202 -5.3194466 0.6436584 3.3811097 3.4677289 2.0792744 -6.243756 0.118784204 0.3900078 1.0868683 1.1656785 -0.8796104 -0.43718067 3.6099703 -6.413965 0.98229146 -0.07769572 -6.797211 -1.6650482 7.8214498 -3.8777478 -3.0926638 4.4521313 -3.8711317 4.9077024 -14.922327 1.4051497 -4.5635324 2.0536497 -6.5179114 6.6846585 0.21579993 1.3868556 -5.157491 -3.393211 2.167099 -0.92065656 8.89767 0.6709425 -4.6381736 -0.06490622 -1.0837272 -2.504693 2.2039237 -1.797804 4.8817925 1.9266121 0.92867184 -2.646101 -4.1628466 5.055535 6.57315 -0.24405521 -1.3820301 3.930702 0.62103105 -2.8130128 5.757242 -5.5077214 -5.8014956 -2.6274374 2.2662487 -5.3615828 -0.87146086 -2.9870586 3.7277393 1.4364885 1.7552724 -5.3750854 7.0330844 -3.7254016 -2.6643722 -3.0295997 0.12532133 1.8521899 2.951291 9.02779 -3.9704094 -3.8844793 4.623712 -2.9638433 -5.195687 0.28209424 -0.48151234 -1.680472 8.433651 2.2740555 -0.046649307 -0.17367227 6.9063263 4.1800194 7.521807 1.0970787 6.860806 -2.8401942 1.081612 -8.443671 3.2204297 -0.22198915 4.4387355 5.395264	9,10-dihydroxyoctadecanoic acid is a hydroxy-fatty acid formally derived from octacecanoic (stearic) acid by hydroxy substitution at positions 9 and 10. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 9,10-dihydroxystearate.
46878473	6.221398 21.11021 4.754206 -8.3310795 6.9785457 -27.262415 -7.4227443 17.097073 5.287943 13.279705 19.618534 -15.311727 -1.9377693 13.183014 10.057766 -10.232509 8.693257 -1.0735925 -34.816917 14.303261 -22.943619 -19.43214 -16.875914 -17.83668 -13.722406 5.3381124 3.869 19.276205 -8.899574 -15.741841 -3.186258 -2.8704228 5.303588 15.979804 16.790762 9.638112 5.819062 17.92289 0.5508916 4.2749 -14.982799 1.9179641 -3.0672219 -11.063479 -14.589419 1.002053 13.4714575 -3.0855987 -3.3691223 8.991985 24.450335 -1.8146093 14.137098 11.66059 15.452074 -4.3504586 -1.0926691 -5.4636765 -12.123035 -11.614091 4.4866047 -9.634389 7.4605584 10.702824 -4.726207 -0.11071622 7.1208506 3.0330226 2.649671 5.0845256 1.4174962 7.807307 -18.841015 6.7409716 -3.331849 -0.29047045 -20.84731 10.380874 10.283686 10.509785 -6.1017084 -13.577102 -1.8419132 5.679504 1.2258282 -2.916192 11.660364 6.5097885 17.821774 -8.153926 -4.8280783 -5.932607 4.4348035 4.2420945 -6.7741337 1.6276546 15.116127 -1.6833379 -0.39188892 2.3403597 7.634761 4.7021723 -13.6202135 -2.5008588 1.7975162 -4.2515755 0.6326167 -5.597311 8.634315 18.10224 -19.268278 -7.6872044 -12.3401785 -2.135188 19.892046 -2.627017 -0.71757364 -1.6247091 13.863612 15.5543995 18.931368 -4.1523757 -28.041574 -1.7686332 16.311407 -24.083014 28.794785 17.105923 -2.8351061 19.367579 13.469302 1.5735961 -21.153982 17.411724 27.685688 5.683834 4.9618216 -5.3609643 24.186575 18.922258 -1.8197182 -7.7429867 2.8456311 18.753769 30.892807 -23.020397 -4.0776854 24.192413 -23.945366 3.4664474 20.768774 -1.2554153 -29.56872 2.3041422 -6.488698 5.547497 19.902403 18.11774 18.70307 -15.351554 -12.388985 2.0870094 -20.976744 -11.634229 12.115958 -14.792783 32.229977 12.383815 -19.679106 -5.446509 5.018485 9.807082 15.272701 -8.550047 4.080476 -8.1955385 22.8213 8.732274 -0.364364 -3.3029675 6.5164742 -2.2458014 -10.752371 -4.753015 12.625907 -1.5735902 -6.9721384 -1.0781802 1.1421835 -0.7760408 17.937439 9.291842 2.390067 -3.5815716 -12.711634 3.2256782 4.8398285 -5.5187564 -5.6478586 -3.652854 -7.4980683 -17.033966 11.687742 18.69003 1.3603036 5.004599 3.5580895 -3.9211042 17.4265 14.923144 1.4684098 7.520701 -1.0943779 5.4770875 2.3295915 10.926765 -5.6823854 9.528429 10.920145 -2.1505153 -0.5927829 -14.044304 -11.246115 4.1972814 -18.391075 -11.574455 1.654511 -1.5471973 2.5589511 -6.20207 0.3738104 18.392216 -3.8708951 -6.339551 -1.0965334 2.0582995 14.863543 -4.8066983 0.18723725 -5.572562 8.6543865 -3.4226136 -4.1992917 -6.5969343 12.6412115 -3.0995805 5.1506915 -5.397915 -4.7922106 0.12958585 14.2167 11.271074 8.461551 -1.1947371 -5.9521875 8.077713 5.473558 -21.895855 -1.8801633 -7.385013 -1.4501065 -9.79209 -6.4270663 -0.16508538 1.701073 -4.7249618 3.9506989 5.8102393 9.598983 -2.3195577 3.8340764 5.584778 14.746926 6.143311 27.815626 0.3536868 3.0769458 -9.140674 0.093776 3.1139588 -1.323162 -12.635833 -12.0423155 4.1000366 15.379221 -12.496741 2.7280931 -7.644457 9.93611 -5.434022 17.092913 1.2196102 17.529726 -7.3212786 4.9085464 -17.628716 -2.045291 8.225455 6.488607 8.585657	1,4-dihydroxy-2-naphthoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 1,4-dihydroxy-2-naphthoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 1,4-dihydroxy-2-naphthoyl-CoA.
10114	6.2361264 5.717186 -2.3768685 -2.2526703 -7.614412 -3.5414603 -5.059835 -1.8940127 4.122706 10.983659 13.042305 -11.483937 -4.2629957 16.497557 5.839472 0.32940224 18.760422 -3.4138088 -12.209457 6.1587105 -3.9757147 -17.504679 -10.042269 2.385652 -10.59652 4.2414975 -1.0943774 18.77057 -0.38684312 -11.166943 2.8711147 2.0696406 -2.737413 8.8903 13.761816 1.0060301 -2.2445245 6.437522 -6.5633903 0.318195 -8.69872 6.771983 20.808622 -6.4156966 -4.0085063 -1.107304 0.79866666 -0.9978762 -3.7345169 4.90903 8.372331 -8.6476965 4.968437 1.5263131 1.954762 13.714346 -0.15717155 10.947153 -1.4935104 -1.0892695 10.777185 -9.818959 -4.9912977 17.707958 -6.6276913 -5.5602727 4.510925 6.4059815 1.9637817 -5.7219095 -7.50324 -0.2691812 -11.874977 -2.5358117 7.344154 -5.7596765 1.2445369 14.925479 5.540822 6.9906955 -3.9185977 -3.2749944 -1.3295287 10.8306465 3.7737284 -6.5807576 3.2160015 -7.207515 13.926218 -3.8209116 6.6988325 -2.1185584 -5.037055 3.1911047 -0.9812042 8.714863 0.08425294 5.235395 -9.791711 -5.5224376 1.3879712 -14.742702 -7.8375797 1.8550837 7.3114643 8.393048 -9.148882 -12.719794 -5.160626 12.099545 -11.716775 7.6465406 3.242905 -2.705739 9.905937 -6.6608124 0.055975594 -3.5266368 6.8051853 11.701019 3.8391056 6.0017185 -5.2249646 -3.6285205 12.826131 -13.785658 11.557272 3.5625997 -4.243514 10.300069 0.8028054 2.8357584 -13.483821 1.6113997 12.019133 7.427424 4.565225 3.9517138 14.585359 10.4879465 -8.339382 -0.12242655 1.4392384 6.1233635 2.281909 -10.249535 -10.762625 5.5426846 -3.9737103 -1.6649665 -7.786042 -3.4323287 -10.270807 3.9918003 8.148337 -1.8744148 6.433507 6.1761727 10.1878 -6.069835 -4.3953414 3.8713615 -7.3268147 -3.4076545 -15.981268 0.9569821 13.6030245 3.3720765 -9.653474 -5.968973 3.539801 8.67016 0.4201605 1.2055446 -3.5877757 -4.742828 -1.0321407 9.154746 -3.1707315 3.657759 -7.041635 4.9961586 -12.220945 -0.59796613 7.3076267 0.8479856 -10.430245 4.5971437 3.2538884 1.2912076 11.158792 6.517127 6.5192647 -9.868951 6.748252 0.70201564 11.46117 -2.7802072 2.6490026 3.3163745 2.119211 4.2888894 5.7665234 11.557437 4.1569276 6.153962 9.700603 -1.921441 4.995646 7.085724 1.5449512 0.35192326 -8.375983 -9.625008 5.8330073 0.4575137 -0.3636593 -3.380653 2.2457263 5.100417 7.5473123 -7.0742536 -8.272611 -0.87608755 -0.4140674 -12.61696 -2.3032417 3.8844166 2.19685 8.505441 -1.070206 3.2465436 4.852982 -6.9727983 2.6200027 4.9150467 4.6005816 -1.3764582 -4.8761425 -16.135664 -7.229238 1.6417205 -8.823414 4.017651 -9.772796 -4.784608 -0.7420238 9.342673 -6.099913 -7.8482394 3.0242822 1.7854788 -4.680062 1.762839 0.5009433 11.540733 6.649021 -4.093316 3.8063502 -1.3818151 -11.185742 1.5311908 -8.531588 1.236935 -5.487 -7.0687666 4.8935266 -1.2323381 6.5613174 -5.0898895 1.5203604 -0.70250607 -5.2247887 15.372708 9.202922 -0.92115605 -4.230195 4.3036847 -3.0230627 -8.33531 -15.39407 -3.986725 0.22391371 1.3133535 -0.63918996 -6.5199747 -15.29687 1.5007448 12.89139 5.8417563 7.6032634 -3.1365805 17.95096 6.28997 -6.8284297 -16.693974 2.669691 -4.8605766 3.4863179 9.339295	Glycyrrhetinic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by a hydroxy group at position 3, an oxo group at position 11 and a carboxy group at position 30. It has a role as an immunomodulator and a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a hydroxy monocarboxylic acid. It is a conjugate acid of a glycyrrhetinate. It derives from a hydride of an oleanane.
6992089	0.17987207 1.3085418 0.8668764 -2.632639 -0.47606233 -5.229137 -0.97971594 1.6670287 -1.5914408 1.8979431 2.7182457 -3.7613146 -0.49082205 -2.8328657 -2.129088 -2.454804 -2.2063985 -0.45094782 -2.902979 0.60126764 -3.9547293 -3.1736465 -2.341327 -2.876051 -0.1846969 1.6426136 1.484098 1.2971966 -0.5468919 -3.0577102 -0.62097067 -3.799211 -0.5014734 2.4272516 1.9637268 0.47882682 -1.5453868 1.783984 1.5838554 4.228631 -2.4254441 -1.9494364 -0.54863435 -0.08259652 -3.2439067 0.9498373 -0.26254848 1.2294817 -2.015181 2.438686 3.381882 0.48407504 1.3508549 1.6243892 1.1880088 -0.2830918 1.8033309 -1.0381649 -1.6211491 -0.5994635 0.9295621 -0.76271427 1.2602556 0.36028826 -2.607281 2.0021217 2.1786675 0.5808437 0.4911151 0.24572168 1.0882672 2.0877006 -2.9196844 -1.139502 -2.317372 -0.49430168 -1.7390946 -0.6912125 -0.22553879 3.643525 -2.2153268 -2.9325814 -2.2686312 1.9718423 2.2431507 -2.0419178 0.5941006 2.7408276 -0.72357243 2.309964 -1.1033648 1.3895183 -1.5944945 1.189816 -2.855412 1.0058821 0.3176594 -0.7697748 -1.9394335 -0.6124828 1.5592998 0.13649613 -1.9612219 -1.7202635 -0.7707819 -1.6265082 0.3566402 -1.104605 -0.593032 1.1788038 -1.0750917 -1.5124478 -1.7928116 1.0286605 2.8592377 -0.6691417 2.3660965 0.34481168 2.0657654 1.1772573 2.1391797 -1.0846766 -2.4230196 -0.98007387 -0.37852204 -1.9787931 3.545222 4.062405 0.5960096 -0.5009975 3.6380968 -0.011620335 -2.4577692 1.9877648 1.2348605 -0.035508968 0.22644548 -0.34020945 4.986875 -0.37567338 -0.40610152 -1.5250628 0.93518305 3.265173 3.819423 -2.1295662 0.45288554 2.711978 -1.2271098 0.44219917 0.2235291 1.6023977 -2.977159 -1.3973722 1.0436171 0.12568122 3.5597453 1.4417218 1.9750197 -0.28417587 -3.487971 0.8075755 0.140526 -3.1672864 0.7575501 -4.2949347 3.5891852 1.1868039 -2.9654765 1.5552096 -0.9587656 2.2799406 1.1632518 -0.48493117 1.1696341 -1.4253385 3.426368 2.169975 -1.1278223 -4.9725957 3.0189269 0.092672646 -2.2396564 0.12388075 1.0504 -0.61928 -2.6550395 0.552311 2.3738923 2.5902183 4.499769 4.6192718 0.23388697 -1.0754888 -4.131975 1.3052509 1.0588783 1.4845793 1.3406924 -0.16115996 -3.695493 -0.641033 0.3608727 2.0317225 -0.57525957 -0.5302164 2.146543 1.14172 1.7458105 2.5512238 -0.18845706 -0.17812613 -0.35006297 -0.14076585 1.6797189 0.23208739 -2.5489972 -1.0415996 1.3119564 0.7345998 0.84450686 1.881723 -1.7110457 1.0929167 -4.1895833 0.08864543 -1.1753687 -1.0701077 -3.4293487 2.5836902 -0.73826104 2.1904147 -3.0215654 -0.992487 2.3433096 0.77382684 3.1120489 -1.0447915 0.5463806 0.41579866 2.3674073 1.3430828 -1.1487929 -0.73935187 0.6215642 -2.4893427 -0.6783091 2.0566041 -2.2577112 1.206783 3.2634203 0.9203301 -1.3669851 2.4472718 -0.6858272 1.6853989 2.237761 -3.73464 1.9870263 -1.1117455 1.0364927 -2.4814177 1.381579 -0.54489017 1.2892954 1.523222 1.4592519 1.4647763 4.0264454 -0.72332644 -2.0568857 1.1170938 2.2871082 2.5733926 2.607077 -0.5901301 0.8360414 -0.52338505 -1.9633564 -1.7137493 -1.2678318 -0.7827805 -1.7665586 -1.1947736 2.463572 -0.48107737 0.23875898 0.4733199 1.0588394 -1.7277625 5.3095913 0.30188006 1.0849322 -2.1418624 -0.40941095 -3.1399863 -0.08473153 0.3185062 2.703999 1.9953814	L-asparagine zwitterion is zwitterionic form of L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-asparagine.
4660280	0.95453805 3.6581006 -0.6589769 -2.813692 0.30853832 -4.542492 -2.987923 2.4371786 0.63724965 1.4642727 6.3071566 -5.1420593 1.2631818 5.4988303 3.3708463 -0.060423613 1.5667713 -0.39836544 -6.103648 2.8794112 -2.8566937 -4.820103 0.36962807 -2.884954 -0.57785666 -0.18950692 -0.014496945 4.008237 -1.5784233 -2.1130123 -1.1728678 -1.217936 2.0610414 2.775887 0.19376272 3.669579 -0.18195859 3.0906556 0.35596555 0.21873401 -1.4985373 -0.6667679 0.3364846 -3.1354527 0.77880967 1.0404348 5.2298293 -2.2726796 0.12326218 3.3178315 4.0553536 -1.1919025 1.4000072 3.0879862 -0.056938484 0.18083295 -2.0655508 -1.6019622 -2.645858 0.003176719 -0.29794025 -0.9173338 -0.202888 -0.6980984 -0.1569554 -0.15198848 1.7591542 2.7219553 -0.8149582 1.6750966 2.4353852 -2.001087 0.27267855 0.2887017 -1.7196366 -3.7686384 -2.3867452 3.6796844 6.8139563 1.8205587 0.6158161 -3.828302 -0.9495826 -0.13474648 1.1409668 -2.1418014 -0.81983674 -0.2483335 3.8671243 -0.5509516 -0.93917906 -1.4692514 -0.3590017 0.62191314 0.025044382 2.1066992 2.579533 -0.43541396 -2.7574272 0.6392801 -0.22271521 -3.1227539 -3.613149 -0.59368294 0.3771457 -0.23620373 -0.4229669 -3.5785635 3.1602213 -1.3714032 -4.6476088 -0.5169325 -0.42775008 0.06396967 2.9557447 -2.1977847 -1.371724 -1.4875396 0.66006607 3.698408 3.4269857 0.30334538 -3.8241744 -4.5309167 4.5321336 -3.237097 2.9779942 2.5853662 -2.2428963 1.3125228 -0.7212929 -1.7333392 -4.7650065 -0.31361443 3.3204463 3.624045 0.7171687 -3.7445207 4.386272 3.7127635 -0.2228314 -1.2996556 -2.2170105 2.5869894 6.1028204 -3.6140583 -0.7754898 3.394029 -2.4198878 0.331586 3.397325 -1.5926964 -6.8679132 -0.3854953 -0.6607107 1.827147 3.5782287 1.2295274 -1.6148545 -2.0218558 -2.054442 0.29525393 -2.7073843 -0.80930257 3.342199 -2.1335127 5.1141777 3.4847224 -2.9517145 -3.6296742 1.0240273 1.7512889 3.9935668 -2.8396113 2.4165561 -0.9154953 5.210504 2.7639081 -2.02131 2.5042605 1.9861559 -0.7763981 -5.050564 -1.8567425 0.8113461 -0.061910942 -3.9893222 2.62435 -0.37513426 1.1472917 2.9416287 1.946902 -0.53820735 -0.9702469 -6.313718 -0.4190505 1.3918478 -2.2535725 -1.3306478 -1.3398852 -1.2737634 -4.2860284 2.6227965 2.0305715 -1.2271873 -1.0330327 0.075660944 -1.746374 2.9847093 2.8926356 -2.03065 4.033335 -0.815594 1.5257267 1.3702433 -1.8300898 -0.72556317 1.946501 -0.57579726 -1.9465324 1.2037323 -2.9712346 -3.2059262 -1.1626191 -2.5787933 -2.1027853 6.688682 -3.0594664 1.1496092 -4.731799 2.304691 6.0741644 1.3412411 -0.75711715 -1.1298327 0.3110619 -2.8896568 1.6741625 1.3505651 -0.6155007 1.9107394 -3.6284533 -2.8940327 0.6086783 1.3948563 -1.2051345 2.8693216 0.46128213 -2.263272 2.295523 -0.28407288 5.228313 3.352638 -0.7506239 -3.5943146 -1.906553 1.8338944 -3.908156 1.0535986 -4.3876343 1.5271882 -2.505815 -1.4614918 2.4111753 -4.3133454 -0.14030506 0.23578265 1.0822089 1.0605202 3.0571368 2.2027564 -0.18948841 2.0261633 6.1924324 5.366724 -2.8832502 4.3606215 2.094627 2.254216 -0.76312315 -5.158579 -3.2001073 -3.1037993 2.4475 3.9879198 -3.08342 1.3352387 0.11095141 2.8684692 0.6640239 2.680733 1.3953003 2.7358215 -2.6672802 2.537422 -1.9069546 0.7780385 -1.2869129 1.6493373 1.1904138	4-methyl-5-nitrocatechol is a nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 4 and 5. It has a role as a bacterial xenobiotic metabolite. It is a member of catechols and a nitrotoluene.
71464617	-3.468898 8.183299 -0.0031460524 -10.347481 0.9802667 -15.781825 -2.9980857 5.562395 -6.2761083 1.385163 5.5911717 -10.228722 0.6408614 -1.7242733 -0.5360354 -5.9065766 0.9785634 -0.44225886 -14.6456 8.632378 -10.491417 -8.086059 -2.6829665 -9.901402 -3.0898073 1.0913265 5.3098183 6.321814 -5.946623 -10.59883 -1.5282338 -6.112853 2.3485482 7.704956 3.2950926 7.2707686 -1.083612 7.9249096 1.1296027 12.567991 -4.7490926 2.0252516 -1.6981832 -2.2622879 -13.314936 -1.7333598 2.6446145 4.2066946 -4.578305 9.995879 8.681977 4.802034 2.0736966 6.3145895 4.879284 -2.4500437 3.7704518 -0.67182237 -3.3784292 -3.9413135 -1.1067967 -3.5635107 9.148028 4.0046573 -10.482142 7.876577 5.213043 4.2208815 -0.589279 2.7924569 1.2863177 9.466242 -9.325658 -0.14179283 -5.871667 -0.57160866 -7.334213 0.32680285 3.2011433 12.904189 -9.002356 -7.5769157 -4.1544046 7.861546 5.916735 -4.807034 2.077759 5.543559 7.4060764 1.2911406 -2.1791413 -0.90829074 -3.5060098 7.339146 -1.0290302 2.2019897 0.3567736 -1.7149411 -10.838028 1.0303619 1.9135858 1.24652 -8.458864 -8.503695 2.5656507 -5.9617357 -1.5504657 -1.7520273 -0.9481229 6.863072 -6.7227464 -8.954741 -9.11307 1.4467283 6.005766 -5.7278876 6.909241 7.516036 3.4681895 9.815652 3.6739252 -2.1131933 -10.0615225 -1.8048579 8.824582 -10.162352 13.408554 14.909239 -0.40406588 4.0655155 15.969694 1.6650997 -11.486274 10.471988 11.99041 -1.1673052 -5.628588 -6.111331 16.425077 3.7432911 -3.6355069 -4.2429714 2.8169277 10.196156 17.855867 -14.490768 -2.4605503 6.9999275 -11.376437 2.188367 8.426382 -1.7587228 -12.564624 2.9319558 -1.8538213 0.7674086 12.7131195 4.4105754 9.98268 -8.652377 -12.350293 0.5539471 -4.9808655 -10.545445 5.1031127 -12.211581 19.031271 5.1871605 -6.297057 -0.5348893 -5.1983676 5.6834035 7.7231984 0.04162498 1.6735417 -5.242273 16.764399 11.643367 -13.381287 -15.784369 12.298756 -5.1274147 -8.656974 3.6218104 10.077207 2.9625287 -7.7596645 3.153338 5.2071466 6.185856 16.42499 7.8270674 3.5949461 -6.5309424 -7.690777 2.8698025 7.5609627 3.4460914 1.0839514 -4.3899326 -6.689502 -11.769191 3.9782517 6.488547 -1.2064377 -1.999718 7.6601768 3.7974985 10.141043 8.499496 2.0938344 6.343058 1.9753194 -1.5263335 7.6641417 4.090957 -11.511316 1.0764644 5.010382 -1.3441323 1.1157959 1.940959 -8.2398405 3.8123748 -15.377634 1.9133482 -1.5929036 1.5635159 -7.0243087 4.4652843 0.9688761 6.337411 -8.43683 -4.252489 1.3504593 3.5799575 6.1869106 -0.39567444 -1.6966527 0.5865655 6.9917226 -1.5390257 -3.4452145 -2.2522333 3.6638138 -7.8049088 -0.069212966 -0.14132191 -7.0328293 5.2027283 11.127867 7.508327 -1.9688414 4.5379653 -7.310066 1.5826367 12.439442 -8.893834 4.6413584 -4.192566 1.1608487 -10.446894 -3.6027431 1.0580593 -1.4846145 0.6138051 4.8533444 6.134697 8.2244835 -4.0436697 -2.2386553 1.5443206 4.7277937 11.322567 14.011147 -3.6512246 0.06302075 1.7228007 -4.6617804 -3.3519528 -9.097384 -3.7460225 -2.749853 6.1099052 9.449518 -4.0706515 4.4238973 1.9861029 6.799789 -5.3309407 14.475711 -2.5389397 9.512582 -6.6859927 -1.0378397 -8.916916 2.1210968 0.48250377 7.921087 6.5204873	Asn-Trp-Asp-Ser is a tetrapeptide composed of L-asparagine, L-tryptophan, L-aspartic acid and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-tryptophan, a L-aspartic acid and a L-serine.
4612	1.5166876 6.797326 -0.5941633 -3.3420653 -0.70875496 -4.4477577 -4.9557214 1.88234 -1.5767922 2.2823453 6.4058814 -6.711675 0.2502848 5.4509716 1.416644 -0.5535973 1.2309794 0.035214126 -6.180784 4.6645703 -7.112799 -4.3737335 -3.0541596 -5.832639 -3.7383783 1.972296 0.6827208 7.0843735 -2.4484496 -2.5938666 0.4112689 -2.7256384 1.817816 4.7141705 3.1101544 4.9340053 -0.34464544 3.80015 -1.8574609 1.5946584 -2.454803 -2.18126 -0.4081781 -2.886804 -0.43250063 -0.91742426 5.782633 -1.0889181 -0.6670248 4.5072384 4.6226296 -1.6092488 2.6864839 3.34683 1.1376054 -0.8506312 1.4058881 0.020963326 -3.7710278 -0.7856186 -0.5098344 -1.6384382 1.4994206 2.3972573 0.6662547 0.6091161 2.776642 3.8850448 -0.6283486 -0.5941131 0.14672917 1.5895995 -1.747222 -1.6434432 -0.46351188 -3.5703554 -3.4145403 6.3643513 8.5773535 4.2723055 -0.17486805 -3.72569 -1.561581 3.0841331 2.325864 -4.0562434 0.7649027 -0.45947596 8.995137 -1.7695718 -0.860466 -1.6210372 -1.4092829 1.0192024 -1.3774163 4.5999274 0.8462244 0.069197714 -3.3202693 1.7727171 0.02374494 -3.1361969 -5.35828 -0.8323133 1.4279349 -1.0008014 -0.9401411 -3.3593302 1.4718536 3.1723213 -5.3293223 -3.4090745 -1.7861197 -0.2704207 4.7299232 -3.9885921 -1.0247458 0.733238 1.1085784 6.6745787 4.2115974 0.47001743 -5.7641544 -3.3508377 6.5902195 -6.151374 7.9399657 4.5861807 -1.432735 4.502321 3.7947514 -3.0339835 -7.5668774 3.1262705 5.220423 2.6659267 1.422164 -3.1658897 7.571546 4.9818597 -2.4025714 -2.0723717 -0.71967655 4.4906435 5.1573434 -5.3884263 -2.5863311 6.1761994 -4.7478294 1.6532269 2.6771746 -1.7593552 -8.9346 0.10291142 0.028066471 -1.1158624 6.187578 1.8690333 1.8788643 -3.7273803 -3.8215163 0.10773516 -6.7053733 -3.5405931 2.3057232 -2.9788384 5.7116146 4.3223815 -3.4754906 -3.4754868 -1.0455766 2.2714095 4.4430423 -3.8598633 1.2370032 -2.2198465 4.9526267 6.1159177 -4.665956 0.20296286 2.3306334 -0.08074058 -4.014535 -1.1840703 3.5460434 -0.7818042 -1.8261049 3.7321744 0.9749055 2.091305 4.974193 4.2297854 -0.58650935 -2.0483098 -5.790528 -0.32485086 1.8556898 -0.09219441 -0.13743953 -0.5684546 0.35057956 -4.9238186 4.6969695 4.41437 -0.08018337 0.91507065 0.8121384 -1.3371521 2.18683 3.6673155 -1.2883328 3.8565655 0.49573958 0.59664583 2.5916972 -0.1304728 -0.30084592 0.62053066 -1.5390744 -0.9341398 3.4780006 -4.753946 -4.5883465 -1.2379198 -4.7001753 -3.0342057 6.014462 -3.6689897 0.078572676 -3.1026647 0.28647637 5.1762347 0.9891135 -1.0970718 1.6912858 0.6714041 -0.24351546 2.5134356 2.318584 1.07835 1.265112 -4.748158 -2.4148479 0.30879784 1.2273725 -1.0296712 3.6010108 1.5201373 -2.6837533 2.5447493 2.826775 5.541461 5.1247053 -0.072510995 -5.116216 -2.8538613 4.8093805 -5.40056 0.8895315 -4.338172 0.33625233 -2.496686 -2.9790485 2.395112 -5.730378 -0.5367283 1.0342857 1.0997698 4.429754 3.0782437 1.3842056 -0.92619616 0.99571085 6.488636 9.405646 -3.8832958 4.5304275 1.0446413 0.6646731 -2.3287592 -7.912037 -4.4248004 -4.572504 3.9024825 7.0174756 -4.5222216 -1.0293541 0.6088432 5.1521006 0.09611373 3.8503816 0.6083465 6.7411985 -4.77919 2.6556227 -5.0514994 0.052773327 -1.4545933 1.1755264 3.5602822	{2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol is a member of the class of quinolines that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 2, 6, and 7 by (isopropylamino)methyl, hydroxymethyl, and nitro groups, respectively. It is a member of quinolines, a C-nitro compound, a secondary amino compound and an aromatic primary alcohol.
135567472	3.0512843 14.177255 6.1098304 -17.095112 6.9617915 -20.833502 -8.916498 13.023562 -9.090357 8.372757 12.506691 -20.663473 -1.9108741 -2.5835376 -0.76850855 -9.859062 -2.8408995 7.602259 -30.457106 4.1434765 -17.264585 -14.200913 -4.008276 -32.344868 -8.891249 18.04032 2.1030495 19.60574 -12.406916 -15.530247 2.99016 -11.775327 -0.34638554 15.37281 19.089071 14.210523 -11.829447 33.643936 -5.9157157 15.70825 -11.812659 -17.823648 -0.42237377 -4.593282 -22.520603 -3.2121298 -3.7683342 8.875808 -2.3009465 23.839851 19.784256 7.551649 16.867027 11.526562 15.3937645 -15.01447 3.1355002 -0.27379614 -2.116688 -6.7296023 -3.8733418 -26.233698 4.6215873 28.96177 11.239131 1.9055427 -1.2244027 -2.3920527 3.684544 -5.1336308 -1.9727976 -0.33317116 -13.185843 15.666237 -6.032296 -1.6170466 -8.703792 17.610256 1.707221 6.59636 -17.79295 -8.208733 1.5558922 14.709492 6.0171065 -3.4561021 13.798003 7.5032353 31.450848 -13.321923 4.6481433 9.406872 10.905755 -1.3787024 3.179247 -3.183425 4.6636314 1.1438494 7.0722995 16.135714 14.289846 10.211599 -16.374136 -3.423634 -11.438288 11.627028 3.396215 4.5483994 8.201338 20.617172 -12.810515 11.15187 -16.815855 -5.5333166 12.097039 -8.644094 -4.2789383 10.729389 17.060064 24.107023 27.207466 11.077701 -23.897032 -2.7295508 13.519809 -39.378487 20.941536 27.591383 -0.9950261 14.699071 25.912477 -11.322439 -13.983685 16.43245 23.690569 -2.849001 9.339325 2.129687 33.005028 2.3455598 -18.696442 2.9277444 3.39014 13.592945 36.263966 -36.608006 -13.170222 28.798923 -23.84795 5.1689277 15.954327 -1.6464705 -20.292358 8.93498 -12.713781 11.280004 20.38523 25.695116 38.37243 -5.888694 -27.413433 3.7111378 -17.174543 -17.43968 20.54406 2.800054 28.884308 21.038788 -13.068085 14.953202 11.055658 22.020777 2.4616232 -1.5380087 -5.6436076 -3.8654 35.939106 16.447405 -32.176342 -31.721088 1.090358 4.136442 -16.157085 3.9987495 17.968832 9.181981 -4.093181 -1.2548487 12.420164 19.150375 10.731702 26.381296 -6.770365 -0.9447589 -2.209994 5.069198 1.834861 15.995365 11.770629 2.9268937 -13.963588 -6.1198754 9.991662 13.848083 6.880693 -17.84378 -0.18331248 0.6949915 1.6871791 5.2521353 -6.7174363 -1.9360465 8.539216 -19.622398 -1.5894659 4.109577 -18.963778 -1.5855457 19.88068 -12.841964 -6.9929056 7.453999 -11.763581 11.859311 -41.74611 1.0013814 -11.79713 1.0821838 -13.368186 17.922157 -0.6840517 8.028295 -10.362953 -8.933913 0.2471861 -0.2673539 26.385262 2.1480477 -14.379443 0.9875113 -2.838226 -10.001109 7.0750504 -6.713474 13.181698 7.4374847 6.5163927 -10.462148 -10.652185 16.423737 13.396747 1.8997906 -2.7058399 7.135732 3.9458628 -3.5609515 13.618126 -23.778593 -17.593925 -8.669211 0.4660526 -15.040499 -2.7518506 -8.940805 10.906522 -4.3664 2.6766615 -11.03192 20.328259 -6.4351554 -9.9372 -8.286901 1.5896435 6.899562 13.552061 27.519785 -8.903807 -10.493021 18.374693 -5.384999 -11.73423 -7.3618536 -7.1663294 -1.6831957 25.97715 4.450616 2.4158094 -1.8374703 20.306158 12.933312 19.820671 4.000263 23.087828 -2.7366412 10.496256 -22.912973 10.389352 -1.9664407 12.281922 14.331034	1-O-(4-O-benzyl-alpha-D-galactosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-benzyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
5282943	1.9246418 4.3320227 0.6140997 -5.4105206 0.0931007 -4.221602 -2.471143 4.3012176 -5.7365813 4.0050697 5.180329 -7.5399103 1.2461098 -1.3274837 -0.68161803 -3.5198371 0.3165689 3.931846 -8.392237 0.7656085 -4.2171655 -3.5351324 0.19418003 -10.439331 -2.8994265 5.7628717 1.521588 7.673238 -5.0837955 -5.2592764 0.046482712 -4.2302613 -1.3556621 5.598322 6.5883107 6.0344453 -2.8293567 10.232555 -1.8396245 6.4338403 -1.5487872 -6.352088 -0.71658134 -1.5805049 -8.705543 0.9912845 -1.7247026 2.7020357 -0.9119958 5.551914 5.4277306 3.8808644 5.00293 5.2399244 3.2322195 -5.174683 1.1736264 -0.27043283 0.85985464 -3.5178435 -0.73200834 -9.710948 1.6605588 10.644532 3.989488 0.35470015 0.74193376 -1.4026463 3.0386708 -2.9718335 1.5499672 -0.43008894 -4.3045626 3.9616768 -1.6884059 1.0089453 -1.4035629 5.5611286 2.2508502 1.5119193 -5.300445 -1.3353803 1.5349596 6.614911 1.9839697 -1.5946087 1.9628222 2.2561986 9.9503565 -4.9523377 1.8919414 4.626781 4.988026 -1.2029657 0.3524652 0.16054629 0.11289975 -0.3108772 2.9365427 4.7005897 4.1925526 2.7444782 -5.1873174 -2.0127864 -6.1834598 4.524447 -0.59116155 2.1782136 2.6649263 7.009697 -4.1109815 2.85131 -8.114435 -2.6242702 0.07364693 -0.4576719 -2.3475356 4.8508716 4.7619753 8.04217 9.037505 3.0220337 -3.612581 -0.2021173 3.4713933 -11.517333 6.104491 9.817245 -1.8127526 5.3852067 9.722903 -5.2449255 -4.1235423 2.6850204 6.060242 -3.277692 2.7474759 2.1692457 12.10428 0.0825693 -5.3448243 0.589746 0.6745156 5.0853486 8.802071 -13.19533 -3.9647956 7.8422103 -6.77753 1.3332672 1.1444085 -1.3315122 -7.9360876 3.0281904 -2.9399476 2.3732753 4.5051956 8.718929 11.990532 -1.0509912 -9.249433 3.009421 -3.2407188 -6.049768 6.3015604 0.30298585 5.257403 7.2290897 -3.768322 5.6452184 2.2979033 7.553201 -0.52136755 1.2139161 -2.0483544 0.31909704 11.5337 4.756709 -8.933296 -9.846828 1.5551409 0.79373366 -5.187893 1.4471451 6.835251 3.907536 -3.1245599 0.1143105 4.5572424 7.399778 2.440555 10.624437 -1.7888396 -1.3344989 0.3059509 2.6614523 2.776854 5.120756 4.316645 1.1241056 -4.1504683 0.12925065 2.6244788 2.5154428 1.8383749 -6.01564 0.7620633 -1.2977078 1.6661549 0.42928138 -2.1877685 0.9054717 4.5208135 -7.8007874 1.9146918 -1.8686174 -4.9101267 -3.1852207 7.2246604 -3.8253539 -3.0397043 6.163771 -4.234878 4.753973 -15.256903 2.2161465 -5.0849767 1.5022936 -5.36327 5.954554 1.3468329 1.5833017 -3.5380015 -4.4850836 1.9429303 -0.17579469 9.188642 -0.6177408 -4.8881083 -1.5973277 -1.4009355 -2.0858328 2.2722147 -2.069832 3.327927 2.3255959 0.36964685 -1.8188885 -4.3074427 6.5977554 6.5990715 0.12743865 -1.4423522 2.8902833 1.0650225 -3.3400972 7.1367345 -4.881942 -6.153914 -3.547853 2.3183305 -5.2513375 -1.4498159 -3.5396447 3.4335804 1.3958848 2.997224 -5.4929166 6.839214 -3.2099624 -3.9515367 -2.7133653 0.6486052 2.3327048 1.2286788 9.241498 -3.1598873 -2.281436 5.208046 -4.03421 -5.9550557 1.4198204 -1.5656792 -1.1142973 7.3305993 3.3247862 0.6277708 -1.2640566 6.2089806 4.797323 6.5735025 1.3758804 5.5858154 -1.6188902 1.9980787 -6.2070656 3.7518728 0.44584185 3.6093166 4.268111	(9E)-12-hydroxyoctadec-9-enoic acid is a hydroxy fatty acid that is (9E)-octadec-9-enoic (elaidic) acid carrying a hydroxy substituent at position 12. It is a hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an elaidic acid. It is a conjugate acid of a (9E)-12-hydroxyoctadec-9-enoate.
121232644	-0.75266254 0.30911016 -0.10416123 -0.10091221 2.586395 -0.6397737 -2.4786472 1.1361561 -2.2497685 2.588707 1.328577 -4.2100043 1.3040203 0.25648254 -1.360149 -2.506432 0.70774245 2.3341918 -6.708878 0.37828314 -1.2955167 1.1083748 -1.192526 -6.3368144 -1.1471534 4.3738422 -1.5626696 3.3288386 -3.678881 -3.128965 -0.3217461 -1.1222792 -0.2203025 4.136219 3.8521655 -0.19936432 -3.9630532 6.896211 0.8751026 1.1557446 -0.039251067 -5.043501 -2.3982465 0.2973817 -6.275819 -1.585034 -0.7728876 1.2343565 -1.2189863 1.6627066 3.1327422 1.9364958 3.073032 3.6520307 0.91269505 -2.637877 1.0178728 -0.40101048 -0.022614129 -3.1979477 -1.6771047 -4.1490636 0.9389428 5.408735 2.1852708 0.7207089 -0.6837417 -0.59551567 0.22842804 0.87938476 1.0614903 -0.005259812 -3.4702137 1.8625222 -2.965832 -0.27376094 -0.99407005 0.6507259 2.1205893 2.0752666 -1.3320469 -0.12562826 -1.1484418 6.6744843 -0.50830895 -0.27803594 2.041626 1.7625333 4.8236723 -0.8126094 -0.5743931 1.2664692 0.7437653 -0.33480918 -0.9394902 -1.6643634 2.1910176 -1.6042055 2.372816 5.0650425 3.6706517 3.201766 -1.188023 1.6396581 -4.2717047 3.1712768 3.3149915 1.1955222 1.7752799 5.0133357 -2.839772 3.8047125 -3.660073 -2.3608396 -0.59631675 0.5123548 -0.44923982 0.33060646 2.6284752 4.34993 5.697202 -0.20952274 -2.9871652 -1.3207983 2.1317165 -5.8523564 4.9759436 2.582176 1.0573958 3.9764583 4.562846 -5.7575736 0.12633109 1.4940931 2.3253756 -2.0811167 1.9296944 0.5674469 4.60876 -0.12629838 -3.7176344 1.0318398 4.6234922 2.7829032 5.6164284 -3.9681478 -3.8058045 5.271881 -5.9355526 -0.21247348 0.6822144 -1.8645017 -1.5969598 1.6360554 -2.0515943 1.6778631 0.35449314 4.7704144 5.3762083 1.4217161 -2.2283373 1.7735853 -2.1423628 -1.8191324 4.3282113 0.18305208 2.0447588 4.4486127 0.30748996 1.3858211 0.24454543 3.5405257 0.63187927 -1.9169989 1.3642992 -1.8490512 7.2088695 0.35224652 -5.9368734 -5.865287 0.5864155 2.1661131 0.32298946 -2.5058012 4.3519697 2.5338268 -3.1930566 -0.5389184 4.8289948 3.6027377 5.3037963 5.428557 -2.2370458 -1.3161224 -1.7946941 0.85218227 -1.3186821 3.836554 4.7851286 -0.55047625 -3.1112344 -1.0724301 2.324111 0.81684905 0.06644474 -4.410519 -1.5834882 -0.8657622 0.79045725 -0.40033248 -3.4064126 2.8643913 2.501784 -3.1596012 1.9547989 1.5500919 -3.229163 1.8287817 3.9994335 -1.6815339 -1.0593448 1.39492 -1.8076583 0.7365307 -7.9122763 0.35570973 -2.030465 -2.446757 -2.365071 4.444031 -1.6403534 3.5396976 -2.8519874 -2.1814895 0.3630143 1.9160905 4.163615 0.01845812 -1.3642256 0.112988465 1.4146473 -2.8856952 2.1660335 -2.1779053 -0.4121951 1.42355 3.2862005 -2.511298 -2.191945 4.1401725 1.0149843 0.92796177 1.3031229 2.8548245 0.018227793 0.30388921 3.7979524 -6.7632194 -2.2055044 -3.079294 0.43970528 -2.3252628 -1.5801505 -3.579225 3.3635564 -1.1043221 3.2149649 -0.5765546 3.9614978 -1.2690562 -2.0341883 -1.4373977 2.3468525 4.831659 1.816053 3.1615162 -1.0720923 1.6365021 3.3212643 -3.2002158 -3.9528494 -3.524318 -5.2123976 -1.8711249 5.0332437 1.9842436 0.8479106 -0.6785681 2.9816768 2.1610112 5.4646378 1.7731166 2.9069872 -0.03934019 1.943891 -3.0082555 1.6144439 1.987388 2.8490407 2.1542368	1-cyano-8-(methylsulfinyl)heptane is a member of the class of aliphatic nitriles that is octanenitrile in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is an aliphatic nitrile and a sulfoxide.
19009098	0.87455845 1.2216736 0.78495353 -3.3160667 -0.38317394 -2.3487473 -0.42596936 2.1455302 -1.9839731 1.6086046 1.9800587 -1.5917978 0.75731236 -2.6224 -1.0182921 -2.7293212 0.26688573 -0.26308164 -2.279416 1.7501546 -3.0061579 -3.7482827 -1.547392 -3.5838354 -0.48040712 1.7185454 2.6436284 1.4569895 -1.0740913 -4.1173105 -1.085564 -3.1661785 -0.33907473 3.0073154 1.2716348 2.265425 0.38614684 3.9493396 0.39990148 4.4638615 -2.2149498 -0.58595943 0.5116892 -0.32784677 -2.6344514 0.9199029 -0.063961014 -0.03414321 -1.1535546 1.9459668 3.1031597 0.89647794 1.7109003 2.5785503 1.8023441 -0.38435405 2.2028503 -0.69264215 -0.79393923 -1.1642847 0.9016673 -1.1721512 1.5574646 1.6195096 -0.31866187 1.0048628 1.5098852 -0.3154712 0.98045075 0.012353659 0.69183826 1.2060448 -2.916882 0.028752401 -1.7655675 -0.6786134 -1.5118431 -0.44991532 -0.10725354 0.87657523 -2.0123742 -3.1045814 -1.5949792 1.7392106 1.8151236 -1.151791 -0.8757515 1.88906 1.257615 0.009692162 -0.37490335 1.8743497 -0.37895724 2.354468 -0.3810418 1.017495 1.2613244 -0.66585714 -0.1965287 -0.41724253 1.239239 0.054248437 -1.7267412 -1.1635808 -1.7317467 -0.5032323 -0.917572 -1.7027138 -0.41511747 2.6403017 -2.3116724 -0.5936516 -2.7154071 0.13462114 1.1056325 -0.4182952 1.0563514 1.2326264 -0.136123 1.788996 2.5448892 -1.2042583 -1.0390909 -0.84929675 0.6982246 -2.4651444 2.7090604 2.9709666 0.45812896 2.1119335 3.2226503 -0.2188917 -2.352206 2.5572605 1.8399271 0.1790281 0.28140283 -0.2441184 5.76327 0.65515053 -0.198291 -0.64138687 -0.2637967 2.418293 2.8227153 -3.9593847 -0.2540055 2.1958642 -0.91377056 0.7211321 0.4540257 -0.018520746 -1.9898536 -0.073909834 -0.29491788 -0.46705985 3.288353 1.6329486 2.8890197 -1.1707851 -4.7984967 0.30406833 -1.663507 -2.3718703 1.0413802 -3.0559442 2.7708693 1.8055015 -3.8436487 1.1011204 0.047993958 1.6963289 1.3958106 1.3819103 0.13423303 -0.69817054 3.1497421 3.319177 -1.6208055 -3.240396 2.7007785 0.0907344 -1.914187 2.1431696 1.6273758 0.512298 -1.7566389 1.1636325 0.02470789 1.9431353 2.5082421 2.7482085 0.20553358 -0.36064875 -1.6914463 -0.019018695 2.1134655 1.9327707 0.29112786 -0.92653054 -2.8345077 -0.92677706 0.794534 2.8757412 -1.5256969 -0.86742634 1.6192542 1.663816 0.9952921 2.2433684 -0.5208387 -0.27555537 0.67925894 -1.1684978 2.0863774 0.12206976 -3.6308584 -2.0940094 0.6023376 0.7353613 0.16152632 2.3676097 -2.2418118 1.807832 -3.1350696 0.43867588 0.3120996 1.870223 -2.61772 -0.069380835 -0.10638471 0.47135335 -3.017154 -2.089157 1.3794969 1.0103515 2.194789 -0.77433276 -0.6569402 0.1953621 2.1633217 0.7120793 -0.46393752 -0.12943935 1.2650335 -1.8161052 0.5488576 0.4963731 -1.7933823 0.49254137 3.8440511 0.9809656 -0.49423933 0.16246796 -1.0319206 -0.632453 2.7891753 -0.63174915 0.22599351 -2.0310512 1.275701 -2.7046556 -0.30907866 -0.57617533 0.16095574 0.8010444 0.25634715 0.6985246 2.7317185 -1.4575378 -1.031101 0.44852108 3.1653316 2.6471744 1.9290514 -0.8209609 -0.36267382 -0.61578846 -0.8491516 -0.37716 -2.1335282 0.6602655 0.103198156 -0.40881655 2.5949526 0.049131986 1.1116961 -0.25031337 1.4241904 -1.0885614 5.357648 -0.5261564 2.5550208 -0.6611001 -0.4838109 -3.8322835 0.30992752 0.53572786 2.5055099 2.1187656	Propionylglycinate is a monocarboxylic acid anion that is the conjugate base of propionylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a propionylglycine.
11722594	3.0175838 6.8825717 0.84719414 -5.457588 -1.577786 -4.6219234 -5.393126 1.1586941 -9.788935 6.784268 11.39646 -6.3890004 4.181581 1.2484703 1.5637774 -3.6108403 4.5900645 5.951666 -10.614223 2.2131872 -0.648774 -1.1276494 1.1942512 -8.911017 -4.588806 5.4727774 1.545505 10.353859 -4.574301 -5.7687817 0.013974197 -5.3865776 -3.1043394 4.656279 11.991967 7.267643 -0.9207388 9.749408 -0.06626436 6.11228 1.3049382 -8.691243 -1.8644191 -1.5326438 -8.570715 2.6204789 -0.46661904 1.9713337 -2.7412055 4.5922737 7.895488 5.611195 7.0171285 6.3609776 2.5406199 -5.4642076 -1.6437048 0.6564905 0.67933 -4.247574 0.3473895 -9.547048 -0.7797249 11.993769 3.168357 0.9307264 1.7736057 -0.13910556 4.576265 -9.119882 4.0366325 -2.0870268 -3.5324697 1.720392 -0.68195903 2.598603 -2.4204476 7.7527285 4.029126 1.9273084 -3.5772731 0.48603606 2.3898633 10.500116 2.397802 -0.58995456 -1.7164379 -0.31676465 10.065645 -8.37819 2.2413852 3.8029704 8.163618 -2.5308316 -1.906829 -1.0456015 -0.8043044 0.8645974 1.9278715 4.301771 3.9939787 1.1400533 -5.405025 -0.86309004 -7.925994 6.0198374 -0.6476302 1.1814052 4.452352 7.266027 -4.3752103 2.0962868 -10.619376 -5.0697265 -1.276404 1.9330984 -6.575825 7.578611 5.8897467 8.858224 12.841391 0.7829884 2.4666047 0.71584135 8.7548685 -17.41309 8.611694 12.650768 -4.478 9.713986 9.586512 -7.801122 -4.2879667 2.2646058 7.70725 -3.941883 4.140535 0.50599605 11.732069 3.7503219 -3.3184636 0.3105281 2.9747455 4.5466204 8.63244 -14.75393 -4.4409184 9.677987 -7.7747674 -0.84190404 -0.634487 -2.4666874 -9.945453 2.5027514 -2.8590224 1.8462236 0.79917526 8.636725 13.971459 -2.975417 -10.543477 5.459713 -1.8773699 -4.9111943 9.083035 1.1835119 2.622485 10.272699 -3.420528 5.521905 0.6366933 6.682995 -0.18124306 3.6898699 -0.26807767 2.0999107 11.761765 2.930537 -7.2970967 -5.2339687 0.607122 2.4506197 -4.3417993 0.18142548 7.77418 2.52871 -4.2649784 -1.4803503 4.273181 7.165473 2.153369 10.225546 0.6323555 -1.7078637 2.2664013 5.345683 6.0449047 4.525521 6.1956043 2.5729985 -1.1707338 1.8395594 2.1468694 0.45403504 2.9028323 -5.8468227 1.1066408 -4.581331 2.6474843 -2.3093886 -3.8118286 3.0044305 7.507476 -9.64304 4.6343966 -3.837833 0.014042333 -7.003764 6.230388 -4.276087 -4.043179 9.516064 -6.4545364 4.0636425 -16.09602 4.940244 -7.7180667 -1.2553375 -5.297656 5.438342 4.641127 1.3764607 -1.6693425 -5.453407 2.4415894 0.8940813 10.066363 -2.342547 -7.788088 -5.226716 -2.7144773 -1.7170421 1.7193956 -1.7816008 -0.42865586 4.0070715 -1.312454 0.09018964 -4.454173 11.497128 8.834159 1.2464584 -1.9750739 1.8994132 4.237174 -5.326752 9.520465 -2.7743385 -9.099408 -6.167064 4.253252 -5.032103 -4.207664 -4.0151577 1.9859315 1.6306722 6.3741493 -4.966078 8.262466 -2.6144896 -5.6760354 -2.1784225 0.47498295 2.7841249 -2.5281255 12.386645 -1.5531113 1.4824172 7.4383326 -5.1269336 -7.2219305 5.929947 -2.5227103 1.5329994 6.9621077 7.460624 1.4478965 -4.303751 6.8522468 7.359269 5.0888343 1.1571603 4.9690967 -0.979984 4.0268664 -1.7593515 3.1033902 0.71408665 1.5622963 2.271574	All-cis-8,11,14,17-icosatetraenoic acid is an icosatetraenoic acid having four cis double bonds at positions 8, 11, 14 and 17. It has a role as a fungal metabolite. It is an icosatetraenoic acid and an omega-3 fatty acid. It is a conjugate acid of an all-cis-8,11,14,17-icosatetraenoate.
17112	0.3973377 5.9236407 -0.40972152 0.0504044 0.12594178 -5.387929 3.0017974 4.71949 0.16846207 3.78371 3.1410868 -3.8956892 -1.0888041 1.138818 -0.14458433 -1.5224625 1.995797 -0.26068243 -7.8406453 5.5511875 -4.4989586 -5.216794 -5.388764 -3.2882397 -3.695887 3.1405218 -0.52133167 3.2749543 -1.2957091 -3.6721992 -1.7763889 1.1302733 1.6119255 3.9370637 3.769668 3.165149 0.03855409 6.4856176 0.043071754 1.503992 -4.547148 0.8885759 -3.0374753 -2.6051872 -5.0901933 3.7365682 2.7878315 -1.8161001 -1.392488 -0.21564545 4.621186 -1.1314082 1.83665 3.4410243 5.207376 -1.0084485 1.0527236 -0.48372066 -3.2246816 -3.114066 0.41927427 -3.2182539 4.5786166 6.4526715 -1.2729486 1.6991687 0.595954 0.36228633 2.122885 0.66772676 1.5467942 2.1886952 -7.1139293 3.3057003 0.022471473 -0.7300942 -2.5870783 2.0060477 2.012674 1.1147724 -0.9191707 -3.3519752 -1.8406775 -0.051598996 -0.31360373 -1.7683214 4.177954 4.110269 3.7762237 -0.9879081 -1.4722481 0.32777566 1.7209613 0.24735975 -2.6380997 0.56604576 4.5286264 -3.012104 4.080207 0.33790714 4.2841244 1.9249396 -5.017604 -1.9901599 -3.2194538 -1.5395066 0.074123934 0.93683404 2.3994339 5.1380086 -4.9502625 -0.90335333 -2.6498055 -0.44038558 2.7200246 -0.70109063 -0.9887123 0.6715056 0.27009925 2.9174654 4.1757264 1.1333214 -8.719399 -0.6442621 0.56891096 -4.110637 5.8817463 4.826201 -1.7697101 4.558367 4.106304 0.6766908 -5.489798 3.9519815 7.681276 0.3148312 4.6126604 -0.38769197 9.038628 2.0796642 -1.4443071 0.6817452 -0.5760648 2.8557417 6.4104843 -7.068731 -1.5315988 7.300582 -4.145231 2.7598379 5.407182 -0.4298107 -7.6601257 -0.078909375 -1.9011483 3.4167104 7.7047205 5.1370726 5.9022827 -1.6703417 -4.3888454 0.9564674 -6.98773 -0.9084343 1.7056477 -3.883051 8.955651 3.0313482 -3.7970588 0.488122 3.0829957 3.1786733 5.240078 -0.34447277 -0.44213974 -1.6880838 9.85038 3.3501735 -1.0337276 0.12651962 -0.7046467 -1.9351329 -4.801132 -0.18973958 3.9880593 1.4078962 0.31858984 0.62095875 0.88658535 -1.281357 4.567832 5.787124 2.3705885 -1.4711484 -1.7760202 3.1613472 3.8810048 0.7079561 -2.72861 -0.986953 -5.518599 -2.8200235 4.2460065 3.9592972 2.6604276 0.201739 0.7837687 2.0876884 2.4450681 5.6185017 0.863453 3.0779092 1.0247219 -0.60934365 2.0934775 -0.5672929 -3.144976 2.771226 6.374827 -0.4393912 -4.092097 -0.58021784 -1.8062671 4.5328054 -3.7993617 -3.3251576 -0.71807176 1.7418237 -1.4570506 -2.04775 1.4394823 3.2886648 -3.553816 0.3556229 -1.3785385 0.798367 2.8881946 -1.8243841 -2.5384924 -0.5611394 1.2383482 0.63189036 -1.8242551 -0.053668767 3.4254136 -3.0393791 -1.3145628 -0.5785654 -0.5405512 -0.43231162 4.005476 -0.048620783 0.62925327 2.098726 -0.04130198 0.32293674 1.592399 -4.8070645 -0.54371643 0.056426287 0.8061834 -3.3087387 0.77308667 -0.39395127 2.7958443 -0.036593407 4.214309 -2.7973068 1.643182 -2.3834536 -1.0217191 3.6439223 4.9675536 -3.2746885 5.8980246 3.8134134 -2.8057575 -5.621641 -0.73265517 -0.24799706 0.47043335 -3.2373633 -2.2929602 -1.8241624 2.1905794 -3.4266937 3.4293113 -1.5016268 1.2542965 -0.91145813 2.7826142 -4.6365943 2.4798946 -2.3004954 0.7495325 -3.8190284 -1.4598839 3.2025447 5.902266 3.233852	Glyphosine is a tertiary amino compound that consists of glycine bearing two N-phosphonomethyl substituents. It has a role as a plant growth retardant. It is a glycine derivative, a member of phosphonic acids and a tertiary amino compound.
13726064	-2.1294637 6.4343314 -2.459832 -1.708703 1.2178795 -8.333738 -6.935536 2.4865875 -2.53718 3.1970928 2.8924453 -5.009412 -0.71411943 5.2898436 3.067286 -1.0121408 3.2555482 0.29001856 -8.697903 4.169563 -3.1149127 -1.7204397 -0.83093345 -5.6410193 -0.03845585 0.8643905 0.0014369488 6.8155093 -1.2573344 -4.7442164 -1.1365896 -2.1690495 3.4258437 3.643072 0.7364003 2.1697528 1.4927 2.163567 -0.6812731 1.0212847 -4.5026717 3.0352933 3.6481726 -2.0695043 -2.595306 -2.8975246 4.860027 -2.1338468 -1.2901086 2.3634958 4.808391 -1.0805244 3.890995 0.2024689 -1.0647323 -0.24392645 -4.074164 -2.8039792 -4.6120925 -0.9986043 0.4854097 0.35167223 -1.6200831 1.1903319 -2.4543738 2.0661292 -1.2513716 3.037118 -2.9656663 1.2225204 0.56737876 3.881779 -2.5669112 0.7378415 -0.98621166 -3.2834034 -4.68482 5.113092 5.1490173 6.4524255 2.2695801 -3.354701 0.21983957 1.3757048 -1.5185194 -2.5613604 2.511877 -2.3897543 6.115675 -1.4540944 -1.1429666 -5.052219 -0.94936216 2.0406249 -0.5240568 0.5081697 0.018606797 0.5672967 -6.4995375 -1.0719432 -0.6656557 -2.794788 -5.650462 -0.6414237 5.004296 0.08719693 0.5236216 -3.0733764 0.83875257 1.994817 -1.7131616 -3.3313336 -2.3949971 -2.9887574 7.6729207 -5.141268 3.572864 2.2134216 1.3121088 5.352302 1.3776139 -1.3575156 -5.0819707 -0.83904886 6.3887486 -7.169709 5.7957473 5.7211733 -0.3732896 1.8163692 4.054428 1.1485195 -6.853369 3.6322904 7.4242096 4.810357 -1.0879008 -4.1720657 2.2039108 5.598628 -2.2694936 0.6102032 1.5523355 2.2139683 10.756872 -4.7079606 -2.9249134 3.147378 -6.2478666 2.5418775 9.807392 -4.9958324 -9.546635 0.70182204 -1.6585164 0.5065927 5.1442676 -0.07413334 2.5913951 -6.5536957 -3.5639522 -0.6629366 -4.6937394 -2.2661743 2.205715 -2.1659384 12.132174 3.3820846 -5.124496 -4.572835 -1.3155454 -0.9540522 7.2766995 -0.099037975 3.6110356 -4.429058 3.218445 2.561049 -5.099276 0.65385437 5.1883373 -0.40552458 -5.9623337 -2.3559437 2.7266436 -1.082852 -5.4307337 1.5845432 -1.9048753 0.2496141 7.462551 -1.955656 0.4664583 -0.86010313 -4.821569 -0.16159075 3.3000507 -0.7560162 0.20352471 1.1494176 1.9412253 -9.255619 0.659791 2.9349747 1.1305871 0.9631974 1.0706222 -1.5717561 5.8140664 4.0422072 0.6040237 6.4110003 0.25710505 0.4870279 2.9912224 2.1728477 -3.0935073 1.520372 -0.4227416 -3.8124387 3.3851256 -8.83263 -5.2585006 -2.0418556 -5.687076 -0.9634994 2.8655598 -2.388668 0.9427473 -2.1061108 3.2575924 7.5325813 2.2736468 -0.014376283 -3.074273 0.60001093 -0.4977365 -0.047119163 -0.49701592 -1.8469949 -0.9661676 -4.8897715 -5.309881 1.7119445 -1.2378945 -2.9854836 3.448736 0.27346826 -3.4846578 0.9111754 3.534057 7.223301 1.3180943 0.9253372 -2.1113236 2.0399609 3.8171735 -4.792712 -0.83578086 -4.15509 -1.4740281 -3.1562712 -4.8809433 1.708177 -5.029709 -1.9479909 -1.2155436 2.255762 0.40270874 3.2709298 1.617872 -2.2207022 1.0541482 8.021951 9.12258 -2.166213 2.3453684 4.057379 -0.54004204 0.0033413917 -6.214606 -6.737013 -2.7930925 4.8911924 3.7761433 -4.225418 2.6785557 -1.8918427 4.1973357 0.18818262 0.94130355 -0.4050289 7.930376 -2.1322565 2.474563 -4.848294 2.939467 -0.44497406 2.3359027 4.04189	10,11-trans-dihydroxy-10,11-dihydrocarbamazepine is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide substituted by hydroxy groups at positions 10 and 11. It is a metabolite of the drug carbamazepine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of ureas, a diol and a dibenzoazepine.
71627301	2.3519788 10.654854 -4.273872 -6.256098 -6.19024 -18.8152 -3.2376313 -0.05302132 7.993707 7.63143 10.365761 -10.111516 -8.646112 22.449295 8.552204 1.0007343 17.49422 -2.5733442 -35.24337 16.05554 -7.755039 -20.520271 -9.885017 -4.8731995 -7.9180427 0.38674256 -3.0437794 21.612555 0.91970015 -11.098393 5.044985 -3.4575753 -0.31924757 16.146645 22.367044 -0.09977348 -8.462863 16.680635 -4.319354 -7.313689 -13.771478 6.6207633 2.6976116 -10.699892 1.0036106 -5.9710636 5.9493613 -1.7725601 2.7426338 23.170677 13.337732 -11.579962 13.644297 3.7690773 10.733337 7.5267563 -12.489889 5.7890716 -12.559539 -1.9371907 1.0996056 -5.420711 -5.677663 20.584307 -6.895774 -5.0192285 6.299208 11.004017 -0.0134847015 0.18564704 -1.9686724 1.8782424 -15.866104 4.8725023 0.56954414 -11.874297 -24.071638 23.09527 13.436554 17.656311 -14.01692 -7.513148 -2.7193816 9.837761 4.253995 -9.298319 8.006525 -8.960501 20.748884 -9.419052 -1.3263383 0.022313371 -4.4495935 1.4693604 -6.5738163 5.526004 5.6152987 2.4232497 3.066698 -6.6589885 11.255582 -16.5214 -21.761585 -1.6407998 18.063467 8.386128 -4.979135 -12.613909 -6.523906 10.093453 -14.018657 0.5312331 2.3752475 -2.311462 23.774818 -11.5770035 0.7853372 1.5111874 12.567418 11.259235 11.158488 5.0562186 -15.529643 -3.0595076 17.640926 -29.66326 24.038433 7.4623632 -14.74537 11.227172 6.06218 -0.1063354 -28.476608 18.04478 29.95632 11.642322 9.149536 -1.7806913 14.890929 24.57242 -12.520692 -3.2057066 -6.757777 3.3775022 20.409502 -6.824387 -11.499739 18.072617 -20.098705 4.4040937 11.723348 2.939738 -27.055086 5.825979 -3.6234097 3.4866292 23.6732 10.517177 11.406779 -14.264453 -20.35474 1.7311218 -13.801503 -0.4699657 4.400875 -7.2548184 35.614033 16.831642 -18.601734 -7.977423 7.0160522 15.11652 9.088562 -2.1051095 -5.694875 -3.7558472 12.410611 12.676938 -4.553617 4.6102 -7.5621943 2.7329655 -15.868358 -3.2634623 1.9299942 -10.185772 -9.039616 2.2454257 4.944298 0.59384054 5.4583554 9.456697 2.5106559 4.7663155 -3.4535096 0.7493634 7.53307 -4.3283205 1.6499826 8.428124 5.133045 -9.111568 8.628659 18.201986 9.861432 2.3016331 -1.8730319 -0.72335213 3.1809728 9.956766 0.47015375 4.7323937 -6.5406027 -8.139723 -0.47876504 9.174584 3.7757943 3.8296454 -1.3863016 -3.8299289 1.2852103 -11.466182 -0.40027392 8.180733 -11.120986 -12.830673 -5.7998314 -2.8952816 6.889054 -1.3327937 9.638367 8.240981 8.099425 -1.4402735 -4.7914133 4.2238626 6.196766 -3.2938488 -11.6638565 -12.555344 -4.7383366 -8.700369 -7.788258 0.60686874 2.57891 -4.5600276 5.774905 -3.2202716 -3.770245 -8.677424 7.650521 7.325892 -1.7429745 7.770208 5.61034 7.6296973 6.4347687 -19.454233 0.6411054 0.10382503 -9.243208 -7.817938 -10.37104 -3.7678516 -4.1570435 -2.6324148 6.089968 3.3029532 13.038119 3.2589464 5.561869 -8.782823 2.0897183 11.201786 22.41151 2.1736023 3.1588717 -1.3328762 4.4335895 -1.9751277 -16.558558 -15.864603 -5.894612 12.1175995 9.419845 -17.405767 -5.292104 -7.561367 20.708138 4.460685 -0.25990856 -8.731254 28.469795 -5.0994477 2.1534662 -23.252155 3.4845624 -4.7360244 7.877849 14.217288	Aclacinomycin N(1+) is an anthracycline cation that is the conjugate acid of aclacinomycin N, obtained by protonation of the tertiary amino group. It is a conjugate acid of an aclacinomycin N and an aclacinomycin N zwitterion.
91850393	-4.7573586 6.035719 -1.6648171 0.80821186 0.011339977 -22.307026 0.86347973 1.7171634 10.502535 5.089149 4.010663 -6.80234 -7.2432747 6.8894334 8.443778 -4.7005486 3.5381181 -7.0643435 -23.546848 12.481823 -8.954326 -15.600792 -7.698453 -6.805499 -6.1136136 -1.108284 2.4432747 8.303891 -4.2741313 -4.671708 -0.08139655 -2.0824347 2.8809624 11.969845 11.009165 5.0578403 -4.899491 10.413507 0.20447719 -1.1514387 -8.1042595 6.1888647 1.6636987 1.8889314 -5.174178 -1.7367408 3.78976 1.2867005 -3.8031914 19.801867 7.6843038 0.6256143 12.249231 6.484637 10.38899 4.259872 -8.583314 8.602924 -3.7060506 -4.1403875 6.57141 -7.815048 -0.643874 5.605012 -10.749095 2.2000577 6.560258 4.9388266 1.5832895 -2.7692034 4.374405 0.45076668 -7.8947186 1.9958005 -1.6670744 -8.676016 -18.153166 13.64137 6.086039 8.561798 -5.174843 -8.203076 -4.0474477 3.9651961 4.452481 -4.581547 0.08970756 3.9012365 10.2039795 -2.5012736 -0.87753546 -0.630788 -3.6521435 6.354672 -1.8835033 -2.8211167 13.158727 -2.3699057 -2.4065826 -1.0004779 3.0941737 -1.3346772 -15.481918 0.59311926 8.20243 1.916874 -4.571701 -2.3052132 1.9647372 3.1784465 -12.971419 4.3694367 2.2354124 -2.806115 11.692835 -5.7807693 -1.4809309 6.1781454 6.376709 13.134114 10.052419 2.3236825 -11.499079 -9.761949 9.577045 -14.481091 18.035332 5.6916375 -9.904024 8.200082 2.738444 3.218613 -11.233589 15.558896 17.421957 4.213769 7.7372413 -4.982485 14.66879 13.242436 -8.392088 -1.4383166 0.24610677 2.6801498 22.978745 -8.389183 -8.59253 14.039758 -8.921244 0.11177525 9.753929 -2.098257 -5.5749784 0.6602635 0.9409144 5.2059107 17.360952 5.733599 15.2999735 -3.0569153 -15.148993 0.97611266 -9.969748 2.9671762 4.919589 -4.242497 24.907703 6.0349283 -13.780751 -3.2511394 10.552964 11.02193 10.574438 -1.2498642 -3.3297336 1.94591 15.824246 15.159016 -2.6080656 -1.3649166 -7.1892266 5.704541 -11.735832 0.32996488 2.9946105 0.8288648 0.5336437 -3.8853688 5.267955 0.06903135 7.4293966 7.2157664 6.980597 7.9162116 -0.4506811 1.3613876 7.46883 0.8167285 0.4692401 0.53527653 -5.117638 -9.294589 8.069001 14.449572 4.47761 2.5355048 0.077917874 0.25071624 2.524796 9.902567 -1.3122529 -1.7195312 -6.385385 -3.5237327 -0.31217092 6.556333 -2.3626492 -3.617458 2.7720556 -5.611604 -4.8766136 -0.3694638 -7.205551 9.814662 -4.29865 -10.211685 -6.8374615 7.51663 4.630719 5.061105 2.0419493 8.747034 2.5300248 1.8769215 -2.2149081 0.6403206 9.95715 -0.2601465 -15.172103 -6.6114244 -2.234136 -2.5955331 -2.299823 -0.18011656 4.597541 -0.010117769 6.107699 -7.8636665 -4.730987 -3.803092 3.5159087 6.14764 -3.8731103 5.730109 -0.41815826 5.2456894 2.1816218 -13.5363035 -2.8139334 2.474743 -3.4328175 -7.4224596 2.5700917 -1.3921396 -1.1758862 -6.731502 5.685327 6.5988975 6.3072333 1.2960753 2.369605 -2.036643 0.82882583 8.872976 15.32473 8.570493 -1.112946 -5.706571 8.725847 3.0701532 -6.1859446 -2.6430287 1.5837886 6.9142113 14.280164 -12.337618 -0.29435605 -3.2649674 14.13405 4.224117 9.894309 -10.726043 17.925768 -3.5451803 1.8751357 -14.880021 -1.7661678 -5.0034533 11.162005 5.427925	Delta(4)-beta-D-GlcpA2S-(1->3)-D-GalpNAc6S is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronoxyl derivative. It is an oligosaccharide sulfate, an amino disaccharide, a monocarboxylic acid, a member of acetamides and an enol.
10796739	-1.459586 2.7594 -0.8020331 -1.5899415 1.7995919 -2.5356183 -4.662185 1.6526518 -0.76802 2.030464 1.4134438 -3.1122584 0.6913669 3.4176402 1.7690549 -1.0438809 0.7111751 0.37904513 -5.729208 1.6311605 -2.2801845 -1.6204447 -1.0034387 -2.69716 -0.5507573 0.71690196 -0.8426902 3.2833953 -1.5264328 -2.2475333 0.66499704 -0.44375473 2.246249 1.6260245 0.84140176 1.8294594 0.9009912 1.678348 0.49183822 -0.19526221 -2.1198564 0.30781257 1.3516862 -0.82515013 -2.1076262 -0.6205707 2.7905204 -0.9557084 -0.35941145 1.6726844 1.8647226 -0.5687018 2.358561 0.64141226 -1.203284 -0.25935906 -0.90450305 -1.6617572 -2.6290767 -1.6109071 -0.6279122 -1.3779991 1.1042811 0.7498617 -1.0503457 0.25196752 -0.5991248 0.68228865 -1.358313 1.2737005 -0.3318361 1.4211472 -1.1820744 -0.80695736 -1.0514838 0.9643571 -2.0699286 2.6043065 2.6222887 2.8550212 1.137667 -0.84612536 1.0426627 -0.2141912 -0.7410319 0.14135435 1.973029 -0.40035993 3.464935 -1.001063 -1.8552 -1.8305331 -0.14553335 -0.5076996 0.29802883 -0.022397371 -0.35825503 1.4370779 -2.7055247 -0.77547514 -0.71638525 -0.8643668 -2.4665635 -1.4501307 1.1839322 0.16330966 1.3600482 -0.94148946 0.9073433 0.11191985 -1.3112723 -1.7297792 -1.2428741 -2.4763277 3.8174117 -1.7635034 2.2890737 1.454391 1.5686464 2.8924634 1.2061625 -0.99256426 -3.8921058 0.04018921 2.3896189 -2.248695 3.2445498 2.0596955 0.96566886 1.2417953 2.450641 1.4606609 -2.9961207 1.1904259 4.215754 1.7278076 -0.2334956 -1.9895365 3.0861602 3.0937428 -0.43352115 0.51193136 0.6784407 1.5430906 3.9006052 -4.3382344 -0.8998447 1.6608421 -4.802197 0.9692605 4.444928 -1.1573998 -5.2404304 -0.21822424 -1.3014088 0.20495984 3.0953414 0.99511695 1.6681898 -3.0738192 -0.36389577 -0.2393027 -2.4338498 -1.885403 2.2864227 -2.5762818 5.262085 1.2023106 -0.4393118 -0.81717587 -0.4817037 -1.1040262 4.056051 -1.1109183 1.12228 -1.6686609 1.8229166 0.032047078 -0.8225251 -0.5900828 1.8633287 -1.298867 -1.6541638 -2.1503959 3.616808 -0.53844696 -1.7951106 0.8063181 -0.259471 0.074930675 5.364602 0.24804944 -0.8565414 -0.023249581 -2.1526933 -0.5645362 -0.6462157 -1.2119969 -0.07907534 -1.4821961 1.1587132 -4.2623715 1.02868 1.4021443 -0.23066413 1.8130875 0.598333 -0.48014268 4.335427 2.3681867 -0.06662182 3.9742117 1.5999112 2.3091223 0.9302505 0.92277765 -1.1112888 2.7720263 -0.12991393 -1.8205736 0.89558107 -5.254763 -3.4520137 0.27472675 -2.9154027 -0.27634495 2.2366872 -2.0423975 1.3020358 -2.382287 -0.6382134 3.6008935 0.39923516 -1.0249546 -0.38829306 1.5444303 0.13481042 0.120593004 1.5044067 0.43650508 0.041254178 -2.923942 -1.9426575 0.50667113 1.3214787 -0.9362204 2.5477026 0.49085617 -0.8213311 0.8291723 1.1466173 1.438598 1.5529741 -0.32656896 -1.2209752 0.39520293 1.6250938 -3.7568872 -0.7779876 -2.5654538 -0.8174416 -1.4758765 -1.6245905 2.2449522 -1.3807344 -1.2011607 -0.62582916 0.8580556 0.39814526 2.1200805 0.384755 0.96348834 1.0869348 2.884565 5.069534 -1.6667373 2.178339 0.7551368 -0.31526744 0.34726802 -1.1049598 -3.1211083 -1.1176466 2.461011 2.495855 -2.8070507 1.6929312 -0.45634946 0.6002182 -1.1513355 2.0790534 1.0309205 2.3249552 -0.7696019 0.72665095 -1.9837054 1.0126554 0.8164637 0.15074286 1.320283	4-aminopyridine-3-methanol is an aminopyridine that is 4-aminopyridine which is substituted by a hydroxymethyl group at position 3. It is a potassium channel blocker which restores axonal conduction after spinal cord injury. It has a role as a potassium channel blocker. It is an aminopyridine, an aromatic amine and an aromatic primary alcohol. It derives from a 4-aminopyridine.
5312839	2.156921 3.9815993 -0.6126581 -2.8848422 -1.4786612 -2.4653227 -5.826042 1.6109256 -5.112727 5.0914803 4.5962934 -5.380108 4.4320226 -0.76091415 -1.2002392 -5.3749895 2.41826 4.0065928 -11.348474 1.7236139 -0.23248237 -0.7823555 -1.1391464 -9.113181 -3.538009 4.328278 0.14242452 8.0057125 -5.4533453 -8.399482 -0.7360483 -2.9590445 -1.3243579 7.59917 7.9139156 3.520994 -2.8759336 9.348262 0.5805085 2.8135116 -1.1234953 -5.718507 0.19694933 -2.2742743 -8.98575 -0.22708912 -0.69814414 1.5541335 -2.62627 2.500799 6.678649 2.9392772 4.81121 6.4309216 0.7034556 -3.499698 1.4472412 -0.77324826 0.9437554 -4.378196 -1.5197583 -8.598154 0.96128905 11.697369 2.7255952 1.976765 1.5246688 -2.5405734 2.479025 -1.6380723 2.8838904 2.0234067 -4.516641 2.6316636 -4.393827 1.5482832 -2.1878996 4.2248244 2.1925354 3.8536124 -3.654253 -0.74775827 0.60443705 11.0323105 -0.6863971 -2.63488 1.7782347 1.331015 8.927936 -4.0110207 1.144709 0.68869174 2.7436402 -0.9052525 0.56638336 0.5065491 0.7300025 -1.9792255 1.9151365 5.0132184 4.4966106 3.5681045 -3.4940102 -1.3752277 -5.959651 5.100882 0.65948 1.150007 0.26677987 7.00701 -3.7710779 2.1819353 -6.7987094 -4.6736484 -0.38658658 1.3635943 -2.9235766 5.038272 4.1655846 7.305988 7.85456 0.079985335 -1.2062224 -0.34369946 3.6267562 -9.582456 6.228765 8.236071 -0.88838154 5.2584777 7.416954 -6.7442517 -2.8976114 1.2371047 5.078228 -3.6417546 1.835596 0.99587464 9.789632 0.32559496 -3.1278071 1.6417218 4.558835 3.5692227 7.4107656 -10.218063 -6.6356664 7.386218 -5.957937 0.30324042 0.1337353 -3.0447204 -5.291939 3.503625 -0.5151116 2.018222 0.98574114 8.654841 8.354415 0.9942416 -7.2710776 2.8171985 -1.7402934 -3.3667593 4.7768607 -1.3389653 5.06843 7.011308 -2.4077947 3.1740623 0.3498568 7.3223095 0.34597018 -1.1049614 -0.42180383 -0.52847767 11.050612 2.0276985 -8.601936 -8.261703 0.83195806 0.9792047 -2.3711815 1.048939 5.508849 4.628678 -4.316121 0.26611635 4.2760344 6.395796 4.8612432 8.791572 -2.84396 -2.1786308 0.588481 2.4113126 3.019012 4.9472485 6.7796617 -0.28283286 -1.651717 0.8749925 2.705261 1.4663267 1.8676585 -5.076185 -0.12844905 -1.9951487 2.471571 -1.0905046 -2.3218737 3.8388793 4.1998315 -6.443362 4.6421733 -0.26208043 -4.1480184 0.19295098 7.7011843 -1.4022624 -1.6003193 3.8967843 -2.9570196 2.9516592 -12.286936 3.3722842 -4.26485 -0.17398162 -4.486413 6.4653707 0.6993214 3.379337 -3.1888504 -2.660692 1.1712836 0.04739943 6.750505 -0.12720333 -5.3111553 -2.7228842 0.25188553 -3.7650616 2.290107 -2.0564945 0.40356174 1.4339402 1.634508 -3.200623 -5.41841 5.3836975 4.436836 -0.25752458 1.1573501 3.7835557 2.315117 -2.2990832 7.3002043 -4.750884 -4.6373763 -4.461175 1.7082314 -3.1757007 -3.1891272 -4.4986916 2.994402 -0.028163947 4.5818124 -3.4469562 6.236767 -3.8620992 -3.1156175 -3.0152612 1.1708977 6.183835 3.2489715 6.3440804 -1.65828 2.9083114 3.868641 -4.4675274 -6.0998435 -0.69744533 -3.1777616 -0.5414948 6.5689754 4.268835 -1.1252723 -2.1452312 5.4484067 5.1771574 6.7691126 3.1039224 7.2449455 -1.9831878 2.3306744 -5.8507514 2.5440276 2.005055 4.3242483 4.061848	(13Z)-8-hydroxyoctadecene-9,11-diynoic acid is an octadecenediynoic acid that is stearic acid with a cis double bond at position 13, two triple bonds at positions 9 and 11, and a hydroxy group at C-8. It has a role as a metabolite. It is an octadecenediynoic acid and a hydroxy fatty acid. It derives from an octadecanoic acid.
91858310	-3.9043233 8.6726 3.63511 -4.2691994 -1.844964 -19.97998 -1.1957912 0.68798155 5.0903325 2.69227 5.578523 -7.7364054 -7.5041933 5.183699 3.2990222 -2.6744053 0.8063073 -5.8112793 -22.009846 9.943361 -9.51933 -11.908452 -6.8823385 -6.6063447 -6.6711154 1.4107298 2.649058 6.292835 -1.4162351 -7.1459217 2.115233 -4.395973 -0.6051177 8.843844 12.430837 4.7802644 -4.847774 9.708972 -0.7020873 0.8738429 -6.9043393 1.126368 -1.7970171 -0.086578965 -5.621144 -0.1534872 0.8188196 5.491198 -2.3270798 17.591288 7.510218 1.1773772 8.291404 2.990545 10.099088 1.2875922 -0.73078084 8.223898 -3.8204744 -4.330479 2.7051017 -7.795263 5.4087696 6.7595167 -7.614161 1.7243778 6.473407 1.8721569 -0.2717893 -2.8655224 1.7354027 4.7526536 -6.684285 2.3944235 -3.6544802 -3.94393 -13.210807 9.677992 1.1958294 6.1364675 -7.511694 -6.4644184 -3.0719903 5.0321865 4.77361 -4.9200635 5.1560745 5.3440638 11.210548 -1.2660133 -1.2718421 -3.2993267 -2.3133721 3.7861423 0.79482913 1.1804699 6.751377 1.8946193 -1.727459 0.13796288 5.497698 0.8803649 -10.752629 -2.779715 3.762469 -1.0457579 -4.667478 3.6191676 1.4528252 3.1879873 -9.349003 -0.7978678 -0.5445329 -3.154444 10.148575 -6.134431 -4.257948 6.8896294 6.101069 9.499391 8.195021 4.08196 -11.341572 -3.9833167 5.5381513 -13.166221 14.637809 9.977419 -8.405645 6.1029453 3.2614455 4.1787405 -9.284954 12.406299 15.257845 0.5773751 3.1755335 -2.9948356 16.221714 7.178901 -7.8800454 -1.4080589 2.78745 4.7271028 20.227484 -10.063267 -5.794524 12.67458 -8.690496 0.7890122 7.2049484 0.66034955 -8.50437 2.9323442 1.3405876 4.8287516 12.46401 7.373685 15.7647705 -3.808599 -13.188399 0.18874784 -7.4206977 -2.6770368 4.3578277 -1.7740388 21.30793 3.6458397 -7.7329364 2.7559226 6.7363353 11.285207 6.660849 -2.782452 -4.146773 1.3737346 16.605755 14.746216 -5.7852645 -7.6673236 -6.393837 2.6390815 -9.436667 3.800838 3.9148498 0.7773557 2.7233648 -3.4663022 5.275073 2.2161844 7.7726364 7.9255104 3.2705343 2.594851 1.5455735 3.0898957 4.882793 3.1949136 1.1590945 -0.46888062 -1.7403636 -1.986944 7.050024 10.072481 6.159595 0.2525581 -2.3369067 0.80352473 1.4996818 6.1277165 2.5893397 -2.9191918 -5.655552 -1.434185 -3.2384343 7.8707805 -3.1442552 -0.3930033 5.4072156 -4.665521 -3.4987009 1.1325085 -2.6007755 8.366156 -5.885603 -6.0817266 -7.352863 5.8565497 -0.15453823 7.0400243 1.183357 4.471909 -0.90075487 1.50671 1.1411625 -1.9761274 8.83805 1.3644285 -13.475676 -4.68003 -0.8742855 -1.9446627 0.5793068 -2.8327386 8.772843 2.4028964 -0.016359614 -6.5919538 -4.226727 0.688158 4.537467 5.0565667 -1.2830515 5.3199515 2.8936102 1.3318107 2.0987256 -9.9144335 -3.667254 3.64204 -1.4532245 -5.911911 3.1881022 -0.52540356 1.9480329 -2.9465313 5.45682 4.009669 7.5954313 -3.1487746 0.6097041 -1.3556355 -2.3041255 2.4098456 15.03045 12.241815 -1.6377231 -6.7256384 5.896374 2.6487913 -2.4811184 -0.89115804 1.0020882 3.8285863 13.625395 -6.571422 -2.5320756 -1.4817433 12.057468 3.9182749 8.453719 -5.917498 15.992493 -7.379384 1.025599 -13.24139 -5.0341306 -1.8093019 9.2617445 4.4222145	2-acetamido-2-deoxy-3-O-(beta-D-Galp6S)-D-galactitol is an aminodisaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been converted into the 6-O-sulfo-beta-D-galactopyranose derivative. It is an O-acyl carbohydrate, an amino disaccharide, a member of acetamides and an oligosaccharide sulfate.
5943	0.2982347 2.0122564 -0.62501574 0.4158141 -1.2012001 0.46600515 -0.7500193 -1.2509539 -1.3445 -0.12189572 3.475913 0.3760902 0.40630394 -0.25621706 -0.46506417 1.5488851 1.6748871 0.3022009 -4.342299 1.9671807 -3.477298 -1.2624745 0.6323031 -0.45135716 -2.819575 0.59354067 -1.5985434 2.5923414 2.0839558 -0.5178906 -2.4929552 -0.7074686 3.8202825 3.3894224 0.906067 2.4411616 2.5157177 -0.3454063 1.3922099 0.98512685 -2.1943374 -3.4559898 0.28543267 -2.3209271 -0.6470134 0.23774359 2.4178839 -3.8745146 -2.1105824 -1.8378282 1.6892614 1.1228325 3.1954703 0.303332 3.2685697 4.998063 -2.2040153 -0.30741617 -2.2188132 -0.70743394 1.5952388 -0.12243626 2.0847604 2.985329 0.08637926 0.97857904 1.3278519 0.9094934 0.2852819 0.799868 0.48271334 3.6071672 -0.9607332 -0.5449031 -0.46145168 1.1016953 1.877635 0.27860647 2.5836508 0.42115805 0.96205014 -0.5781882 1.459083 -0.7031185 -0.39706063 -1.7229036 1.2390372 2.0091615 2.3748455 1.1854943 0.5474771 -1.585903 0.66974556 1.2380103 -2.5402272 2.712744 -0.35485965 0.8816357 -0.29162523 0.56273067 4.591976 0.9052418 -1.1254543 -1.0701736 -0.63623875 -0.3287384 -0.03004618 2.9279737 0.63222414 3.5832324 -1.0326099 -2.7810934 -0.841086 -1.8569005 -2.0891538 1.2588065 -0.68362755 -0.067046575 -1.0556753 -0.72525936 0.59921 -3.6685727 -2.5867116 -0.7479996 -0.69446206 -0.6435499 1.4860007 0.1920093 0.27095282 1.7136039 0.5094933 -2.8458068 -3.8274293 3.3726206 2.1229012 1.2049711 1.8205458 -0.53575337 1.6105523 -1.9629235 1.3938041 0.5489982 1.4225245 0.42065006 1.1790586 -3.138951 -1.6787829 3.2874384 -1.2909218 -0.8635115 -0.26457942 -1.0674239 -0.75450265 0.18791224 1.0429585 0.82869136 2.765583 -0.3683278 -3.10887 0.67423195 1.7440716 -0.24248454 -3.4075186 0.039793342 -1.6578572 -1.8242874 5.1430063 1.8185583 -1.653691 -0.5954858 -0.85290986 0.4761707 1.547777 -2.3264458 2.301145 -2.9673038 2.3419511 -3.1160395 0.13766953 1.1258965 0.54805815 0.71975404 -0.09942427 -1.5070184 1.0774945 1.3402714 -2.695711 1.7006564 0.46682778 -2.291101 2.7143974 1.8137436 0.59312266 -1.4136196 -0.43011835 0.75180453 1.7806575 -3.2626014 -0.92246956 -0.036389016 0.21646169 -1.6252271 2.3865938 -0.01835151 1.3250926 0.15749104 -1.5259218 -1.0082531 0.39160836 -0.7804107 -1.823349 2.668824 2.407737 0.5769542 2.3786945 -0.014055297 -1.1706847 1.0558269 -0.25296035 2.7584624 2.8049111 -3.3601232 -0.17123574 -0.23098767 -0.25999466 -1.4316876 0.1432625 -5.4028525 2.6859899 -0.9958543 2.7841713 1.8354568 2.2777755 1.2043319 0.5814227 0.6491001 0.44498122 0.30534047 -1.3855429 2.3637104 0.3337747 -2.0979214 0.042640522 2.0404851 -1.8773961 -0.3534239 1.4912149 0.3610465 -3.320732 -1.2351177 -0.31575653 2.1257648 3.1047616 0.3047341 -1.7394983 -1.3052669 0.79533035 0.8869995 1.1751622 0.015811205 -0.010647245 1.9740299 0.79892737 -0.27329573 -0.06838976 -2.213133 1.1187198 -0.0010983944 1.4426118 0.22760372 -0.15020758 -0.8417495 1.5893886 0.57345605 3.9783869 -2.954203 0.05756344 1.7961376 -2.2672184 -0.1653727 -2.7153409 -1.9458184 -3.7203863 0.84788215 0.08631757 1.0781538 -0.8040165 -1.4802014 -0.9041277 -0.35325283 1.0625359 1.5117271 -0.88206005 -3.0594766 2.9914012 1.9694512 0.26604763 5.807488 1.241298 -1.7962669	Tetrachloromethane is a chlorocarbon that is methane in which all the hydrogens have been replaced by chloro groups. It has a role as a refrigerant and a hepatotoxic agent. It is a chlorocarbon and a member of chloromethanes.
23642849	-2.924398 4.572095 -4.492138 -2.8875475 -3.2562647 -5.2623286 -6.343639 0.9528223 0.6334812 2.8143275 6.4551926 -8.883708 2.9535415 14.03811 5.4540315 -1.3865999 5.804942 0.6715745 -12.555399 5.33457 -2.1842566 -6.174713 -0.48408905 -4.2188945 -0.98031765 -1.9001119 -1.6099901 9.524343 -3.1591034 -4.49298 -0.090477675 -2.3540177 2.8236923 6.603256 1.1638418 6.1356277 -0.7844168 2.938826 1.1144726 -0.11434208 0.08075923 2.0087404 1.1039257 -7.6171722 0.390729 -4.9248743 4.806847 -3.9283407 1.2787775 6.334677 6.09374 -2.7880025 3.361504 5.092705 -0.009746201 0.7039957 -3.2081547 -5.1670856 -2.8974957 -2.0451918 -2.3844204 -2.1579907 -3.7710745 2.57524 -1.0049787 -0.732221 1.5918859 4.20139 -0.36803192 4.1860375 2.4247413 0.7365543 -3.0899966 0.22988814 -1.5464301 -3.4441717 -7.053265 9.421709 7.906307 9.638195 -0.19041911 -4.4994206 0.79254436 2.0740452 0.5484556 -1.2118443 -0.18852118 -2.8771307 11.044637 -3.9130945 -3.4204571 -1.4462707 1.5195112 0.76913553 0.3370371 4.4139795 3.6079323 1.4651113 -3.087507 -1.2873104 -2.0448337 -7.7374716 -8.628893 -3.3263311 4.0963497 0.6692536 1.7453171 -7.6916018 0.8984904 1.7764486 -5.160624 -2.772198 -4.880805 -1.7147675 5.1489673 -0.7817657 2.093849 -1.5322521 1.3698919 4.354554 4.270736 -1.3530562 -4.905225 -2.3903327 6.18847 -7.68254 7.3362355 2.8297703 -1.5569274 3.8536098 6.2183795 0.8348085 -7.4000645 0.6003779 8.402147 4.626564 -0.05433625 0.11507875 5.53179 9.338608 -4.8002934 -0.4773321 -5.5926266 1.7752757 7.576872 -6.941826 -3.3915458 0.36616296 -5.9609704 1.2976078 5.702527 -2.7280416 -14.064521 2.9745386 -1.6905552 1.2246845 6.686072 2.189835 1.2576209 -6.219562 -3.1961584 2.3272085 -3.1824934 -3.1302319 6.5807753 -3.9770446 8.7542715 4.9490685 -5.265339 -2.986585 1.2408899 2.679535 4.6749377 -1.0982279 1.7170908 -3.4014065 4.678448 3.6917868 -2.8701568 1.2538354 4.3493958 -0.36301237 -7.047517 -4.031517 2.5845292 -2.778762 -8.64311 6.6744037 0.4121461 1.8463053 3.937511 1.4710976 1.8726184 -1.4036497 -4.443108 -2.2109087 3.6440754 -2.8827147 -0.5148846 -1.4729629 -1.2911136 -7.230283 1.5133919 3.3662314 -1.6796927 2.7809348 0.71230805 -2.1685398 5.600536 3.911514 -1.255626 7.371417 2.1724093 -0.69137126 2.9457858 -0.18713737 -3.5294297 4.5623055 1.0253589 -1.6633022 2.859902 -6.3574805 -4.1696677 1.6631558 -6.891393 -2.461351 7.560566 -2.1613295 1.6380342 -6.4413695 4.1054964 9.022504 2.2990787 -6.11695 0.0026926994 1.8744382 -0.7275497 -0.8351315 0.9123955 -2.5105784 -1.344612 -3.2413654 -4.411609 0.13041313 -1.1183469 -4.069209 4.7231364 -0.18994659 -2.6736476 -0.2428915 2.1576483 3.8621264 2.0552936 -1.0494605 -2.6165812 -0.8855265 2.2900386 -3.077203 2.4941242 -4.9051576 -0.91730034 -5.3833866 -5.3906107 4.218489 -4.910209 0.3594286 0.7767832 1.319067 -1.0391011 2.9197714 2.3685844 -2.1767642 0.564363 9.401137 7.164579 -3.8120618 3.5668964 5.1533456 3.651951 -2.3050747 -10.351268 -5.425449 -5.6768265 6.4085436 6.8478513 -4.196636 2.856214 1.4048798 4.7550716 -0.6798572 0.65714526 2.118285 7.6645565 -2.4340436 1.2805792 -4.6300607 3.9972434 -0.91174614 0.2774409 6.701097	Variecolorquinone B is an aromatic ester that is methyl 2-hydroxy-4-methylbenzoate attached to a (6-methoxy-1,4-benzoquinon-2-yl)methyl group at position 6. Isolated from Aspergillus variecolor, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an aromatic ester, a member of phenols, a methyl ester and a member of 1,4-benzoquinones.
6957673	-3.0201051 7.6832004 -2.258957 -7.830249 2.241697 -12.35178 -6.837164 6.224199 -7.7450447 2.6168392 7.060675 -6.936869 2.515226 4.080248 4.842829 -3.3791041 2.7407 1.5412478 -9.886636 6.2734156 -7.8473525 -4.1378355 -0.5073575 -10.746494 2.313156 -1.4199522 1.1216879 7.9370627 -4.388561 -7.9646215 -2.0840971 -4.0829697 3.806522 4.284924 -1.8784283 7.794931 4.7188063 3.1683354 0.5874157 4.870344 -4.951442 4.5688787 2.8386836 -4.964419 -5.5376377 -4.020605 9.3415365 -2.8182752 -4.325915 6.614641 10.708128 2.7546036 2.8527548 5.1235547 -0.4615534 -2.8833814 -2.6339335 -5.9276943 -5.1475987 0.6930251 -0.32186633 -0.94166726 1.4302458 0.86075723 -4.3310947 5.835748 0.60716 -0.39568502 -1.9386746 3.8825595 1.178935 4.98464 -4.405083 2.6722872 -4.7549624 -1.6547447 -6.724292 3.555077 5.978968 9.563729 -0.31075454 -6.6840687 0.30867058 1.0589924 -0.56024003 -3.588509 1.5620928 -1.2033442 7.9979863 -0.66146094 -1.1528293 -7.805137 -1.7491567 4.751213 1.6200747 0.57182443 1.2002238 -2.250444 -12.4486265 -0.13732298 -2.795219 -2.7182639 -7.751754 -5.5075903 5.306993 -0.66494143 -1.4130342 -6.377992 1.4191557 3.8379388 -4.9094 -7.810099 -6.8803535 -1.8064998 6.9896145 -5.39997 7.696577 4.1707444 0.5904767 7.840783 0.81061524 -2.9909377 -5.759857 -2.2554028 12.111219 -7.7043257 7.2745624 11.184907 0.6496939 1.6726706 9.876956 3.2437842 -11.295728 4.930155 7.1292214 3.098639 -6.2464714 -8.169742 4.8377523 4.8994436 -1.4513348 -2.1146996 0.95456886 5.842244 14.4841795 -11.295843 -1.4511371 2.847046 -9.580818 2.595089 12.777217 -7.8663545 -13.043976 3.2943738 -1.8946526 -0.9133875 5.8249993 -0.39461666 2.8193028 -10.131665 -4.6568885 -2.3401845 -4.419141 -5.2967153 7.4682055 -6.3110256 16.095842 4.86539 -6.5205073 -5.604034 -1.6382005 -1.1984766 8.227771 -0.04838746 4.0910134 -5.768063 9.444978 2.8356063 -11.406055 -4.1957417 13.315173 -2.0906503 -8.602174 1.6130685 5.737434 2.768303 -9.649694 3.3537054 -2.0606434 2.5610304 11.917122 -2.6208916 0.43014354 -4.3578925 -8.761211 -2.4816926 6.4229956 1.8417792 -0.31335664 -2.8274415 -2.7337456 -14.771157 1.3062618 5.38703 0.047204923 0.6367661 4.8950863 -0.9921677 9.876715 5.82352 -0.8556266 9.382022 2.8221457 0.5564438 7.4758883 2.9003851 -8.151503 2.8453066 1.6089478 -4.172391 3.730383 -7.2737236 -11.643381 -2.432717 -10.412922 3.2280178 7.4222383 -0.65454483 -1.6352568 -1.6532774 1.6133045 11.977726 -1.2451103 -4.2045174 -2.7540386 1.6671243 -2.954061 0.46996427 0.94421786 -0.76550573 2.3261707 -3.8977444 -4.4512744 -0.11290383 -1.0378001 -6.4743123 4.719188 -0.10370246 -7.7215796 4.989616 5.608974 10.041699 4.1863704 0.1844629 -8.1735735 0.49926406 7.934975 -4.37526 1.9340005 -8.327 -1.508336 -5.245831 -6.8469424 3.6344094 -8.373157 -2.022952 -1.0766088 3.7536197 3.0238135 3.1517928 1.7593814 -0.96534866 2.6285143 12.148825 13.855549 -7.5938087 2.7011454 7.9918327 -1.1361444 1.3617384 -10.732157 -8.399294 -4.5521393 10.131746 5.995784 -3.2950292 6.3770657 -0.7034434 6.2050085 -2.2643948 6.7052536 0.5349854 8.564243 -4.1213923 0.8851137 -6.616892 3.8169339 -0.7095127 3.3929505 6.8144	Bentiromide is the dipeptide obtained by condensation of N-benzoyl-L-tyrosine with 4-aminobenzoic acid. Used as a noninvasive screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy, it is given by mouth: the amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the pancreas. It has a role as a diagnostic agent, an indicator and a reagent.
94741	4.074071 3.4025927 2.3052127 -9.559238 3.8258142 -4.669847 -3.0732627 8.914455 -8.528229 4.6145725 7.3754663 -12.424159 2.0957687 -6.0202613 -3.430826 -6.397999 -2.985051 8.151741 -10.75464 -2.646476 -7.4739237 -5.017362 1.1088903 -18.991762 -2.0510907 11.969257 0.6246332 10.949565 -8.583351 -7.0050945 1.3601544 -7.382554 -0.66420627 7.879133 7.558484 7.808519 -7.8431015 20.440891 -3.4226303 11.389823 -3.3577435 -13.856098 -0.06795485 -2.7999034 -14.165248 -0.56960154 -4.3815002 4.361801 -0.6416242 8.812962 9.053476 5.2910795 7.931596 8.386418 5.8340364 -10.739272 2.6248608 -3.2496426 1.8270333 -3.4746559 -3.325116 -15.656721 1.1437271 17.765028 10.184811 0.187574 -2.4911857 -2.006709 4.5841374 -2.8361378 -1.1527276 -4.0344405 -5.7180634 9.002569 -2.3298092 0.32476926 0.008637663 7.438443 1.5032667 0.92974734 -9.398548 -2.8699245 1.0372679 10.009806 2.893428 -0.20794395 4.9799714 3.8480155 16.45553 -8.5663395 4.2875457 11.43456 8.223959 -1.8292538 1.4533789 -1.956035 2.235493 -0.41488552 8.270908 11.565337 7.0861125 7.0499835 -6.6195474 -0.32688493 -13.212072 8.774674 3.5035098 2.0086362 5.5483956 13.112416 -6.2727385 9.84205 -11.345564 -2.1754048 1.3308026 -1.207366 -0.921105 5.395946 8.404061 13.606344 16.425373 5.914098 -10.180235 -1.2794936 4.818244 -19.79108 8.7997465 13.607241 3.247333 8.383747 16.667124 -11.147762 -5.2384524 5.8122683 8.722553 -3.7702622 7.6543293 4.6994953 18.183609 -1.1941259 -10.01716 2.6938412 0.18873417 6.944805 14.464108 -20.75212 -7.8225913 15.026939 -10.96638 2.6938434 4.3720493 0.08077338 -8.74335 4.0393863 -8.743178 5.287306 7.982588 14.4944725 20.380777 -0.59108174 -13.670628 3.1900122 -8.522067 -10.614189 11.30713 2.3591282 6.6639585 13.768183 -6.4099774 10.710711 6.062907 12.326921 -2.6799366 1.8549848 -3.8352149 -0.99891686 18.812054 6.638878 -18.406693 -19.201155 2.2567225 2.4103277 -6.320845 1.9667543 11.111347 6.9131393 -3.5816243 1.133608 7.0490117 13.586439 2.7728028 17.752926 -5.19883 -0.5767653 -1.5723288 1.5954442 0.37105942 10.449559 7.837312 2.3862092 -10.379605 -1.9134619 5.020589 4.7330966 2.1279488 -12.204764 0.95538795 0.9852961 -0.5182896 0.97659045 -6.9793773 -1.4951464 8.825915 -13.883874 0.800498 -2.3846745 -10.991621 -3.227861 11.684586 -5.657471 -5.1558485 9.179082 -7.8039894 6.3606143 -26.0414 4.0280623 -6.6664553 -0.19575137 -10.040262 10.661122 -0.5357079 2.1176867 -8.678333 -6.9811378 0.7546531 1.473526 15.938269 0.8919591 -5.2226133 2.7137604 -1.7145905 -5.0029817 5.2934966 -2.9006886 3.9132862 5.0931325 4.978834 -3.7132037 -5.8166995 10.789392 8.13373 -2.1926978 -2.485341 2.6464932 1.6491352 -4.1231523 8.357358 -10.154155 -10.522172 -7.311749 2.183629 -8.347505 -1.1527675 -6.4023066 8.457795 -0.17875622 0.2934807 -11.345187 10.840104 -4.187525 -8.063034 -6.498281 2.8937185 3.8653862 -0.92410874 14.995367 -6.509939 -5.794826 10.508802 -6.6051087 -7.988026 -1.7086208 -4.330536 -4.362578 11.60911 6.383491 2.9274216 -1.0888832 8.91458 8.164544 11.902532 4.439515 7.482328 0.82406104 5.355523 -10.502362 9.564063 -0.73928213 5.7381487 7.950665	Hentriacontan-16-one is a dialkyl ketone that is hentriacontane in which the hydrogens at position 16 are replaced by an oxo group. It has a role as a metabolite and an anticonvulsant. It derives from a hydride of a hentriacontane.
24778898	8.36882 16.337328 5.104393 -12.7302265 2.8861449 -12.504694 -10.401368 6.4193206 -15.734759 13.0564 24.881382 -13.8779 8.282775 3.6393752 2.1147614 -9.556796 5.0633907 13.690413 -26.811356 3.7710092 -5.4016757 -6.484992 0.54642105 -19.744106 -12.928124 13.291036 0.90383834 24.998434 -11.93205 -15.320451 0.2244319 -12.698527 -7.9824476 9.878805 25.7728 15.335133 -3.8850286 27.05444 -1.3285654 12.0899 -1.1069775 -18.077513 -6.1132836 -7.5328984 -22.00122 5.1518836 1.4642566 3.6977744 -4.4878964 8.008689 20.693344 8.162219 16.89795 9.687043 11.399228 -15.560424 -1.3969908 -0.5354479 -2.7206447 -10.545349 -0.04798783 -21.887257 1.3909203 26.585234 8.058495 4.011159 4.03271 -3.3306518 13.138121 -15.574059 4.554374 -1.4617604 -11.691424 8.845831 -2.1685252 7.2394576 -10.773669 16.770481 7.953629 7.6681027 -10.204863 0.54035056 2.599057 18.561842 3.6237514 -0.71196294 4.6539407 4.6379576 26.482044 -16.246864 2.6813877 8.693292 18.233616 -6.019011 -6.184673 -0.45107672 5.9951015 0.5342464 9.940598 11.820277 11.728776 6.459201 -10.087419 -1.7503765 -22.15191 9.968267 1.5203412 -3.4598074 10.999216 21.390354 -12.850155 3.6472774 -24.852999 -7.5434813 3.581985 9.244901 -13.11301 12.335991 14.049031 18.049799 30.648588 1.480082 -3.2652066 1.5212952 16.92298 -45.195812 23.841688 31.516853 -4.4113665 24.048697 22.985527 -16.98809 -11.138475 8.659192 18.713432 -4.8316016 10.095083 3.1320558 28.672447 8.016224 -10.163621 1.5807282 3.5275755 9.278009 24.40106 -33.776043 -5.915015 25.779581 -19.96339 -0.65773344 3.7019053 -1.5111278 -23.82455 4.239141 -8.515394 7.9497705 4.935368 23.153841 34.80859 -6.51813 -23.228619 12.563455 -9.811912 -13.977626 21.403023 0.19790511 8.653947 23.703362 -10.915461 15.449204 9.5963745 20.698557 -0.9728813 7.050224 -2.4362273 1.4263358 32.70732 8.2848215 -17.800762 -18.004492 1.7180692 6.60801 -10.858451 -3.8306696 16.101337 6.9008017 -9.026369 0.77400887 8.939712 15.417531 7.1123705 29.091331 0.19669154 -4.227918 3.368015 6.571295 9.659488 11.921115 9.890759 6.0856185 -9.17745 0.5353704 6.5472593 3.0461383 9.8063135 -9.730335 1.815588 -6.563531 5.821852 0.38789248 -10.91523 1.4780338 12.063894 -19.533085 1.6702957 -3.2725368 -2.4220068 -7.402606 20.247837 -7.644453 -8.496513 18.491228 -13.97647 7.934422 -36.97646 5.571446 -16.383192 -2.5813272 -9.302242 11.730541 11.163406 7.3678074 -6.1450453 -14.542824 7.3889937 1.8193293 26.024883 -5.3226805 -16.72068 -8.1831875 -3.7156725 -2.159146 6.6562357 -7.9592814 4.0153527 8.462197 -1.6063473 -0.20424947 -6.6239944 23.103094 14.654127 4.311303 -0.28758746 1.980621 7.578999 -8.2505045 17.215258 -11.319667 -16.87971 -11.92744 10.232732 -11.472138 -5.4395304 -11.669635 13.817133 1.6482528 8.603964 -10.429367 17.679071 -7.260254 -12.1485 -4.3479853 4.7218184 4.2027044 2.4217098 29.107582 -4.114522 -5.293667 17.064676 -9.965232 -9.98369 5.277177 -10.449723 1.6596645 17.46496 13.97383 6.1242 -10.855366 13.2385435 12.612796 15.369054 6.350742 13.042034 -4.6303277 13.132698 -8.831049 2.9931207 5.407599 4.855587 8.46276	1-[(11Z)-octadecenoyl]-2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid and a cis-vaccenic acid.
101164969	-1.0939568 6.851036 0.2533527 -9.14097 1.8733407 -9.798501 -2.154409 6.8039923 -7.5635576 4.2692013 5.9093704 -7.952342 3.454269 -3.5518682 0.92217374 -7.0678315 -0.022261132 -0.104818895 -10.350593 7.612558 -9.546203 -7.2067623 -5.5005617 -12.7984915 -1.9566766 5.616021 6.0319014 5.6807017 -6.039333 -10.930202 -3.6575937 -4.255906 1.3838747 9.014324 2.369742 7.4960485 0.32672167 9.136089 1.5493817 10.307271 -5.878701 -0.96076393 1.2868409 -0.6057035 -12.16749 -0.4924135 3.1734853 0.2721915 -5.6138506 6.5956144 9.164323 3.1543067 2.3566217 6.253296 4.510425 -2.3126817 3.3846445 -0.7674825 -1.7524009 -2.7547033 -0.2807281 -4.5967407 6.562406 7.5143657 -4.795097 5.1492395 1.8609365 1.4260516 -0.86799043 2.4361558 1.6711332 6.654059 -8.456369 1.9978172 -4.30871 -1.3261118 -5.6878467 0.40460682 1.2790105 7.2234025 -6.8649545 -6.273701 -1.6682825 6.101335 3.4477003 -4.5546513 -0.5398091 3.0352619 6.5452423 -0.6962515 -0.8220454 0.2768802 0.17176688 6.9515057 -0.03477054 -0.19908172 1.1404581 -3.5544944 -5.748534 1.9588869 1.482262 3.5346265 -5.2184715 -4.293314 -0.5223729 -1.6320658 -1.5758064 -2.28238 -0.51878273 7.706356 -6.6048636 -5.2239547 -9.24615 0.07795897 0.9019151 -3.7763505 3.9656062 4.9291396 0.18739611 9.051025 3.1909873 -0.9474536 -6.4617705 -2.0829978 6.615027 -9.007939 10.215231 9.76894 -0.72520494 4.013863 12.710771 0.10231206 -7.1375084 7.5134807 7.736973 -1.733682 -4.4537907 -2.9420373 13.43812 1.9295617 -1.4264003 -0.8510373 3.3376527 8.933789 13.651428 -12.379492 -3.2177415 6.447615 -8.372889 3.25959 7.8124623 -4.2201796 -8.003242 3.4362507 -2.9819193 0.24547961 8.192924 5.2235174 8.1980505 -7.462109 -11.632405 -0.36419412 -5.5593753 -6.3829203 5.3763185 -7.813181 14.224374 6.6389875 -7.412477 -0.22607443 -2.817729 2.5082335 4.6597986 1.4899216 1.883042 -4.155395 15.268462 7.4100404 -13.01924 -11.0910845 11.106544 -3.0846763 -7.635651 3.850334 8.184756 6.40644 -6.816962 0.60999626 2.367768 4.873288 10.476936 6.1722684 0.8093807 -6.0997267 -5.9523697 0.79427963 4.6878166 4.584621 3.2095006 -2.936157 -6.8614545 -8.446917 3.3679738 6.5781126 -2.3076277 -3.5584514 5.340459 1.6091274 6.9334607 5.3837867 0.2002819 5.505349 3.4370794 -1.9266996 7.203495 3.3085318 -11.199239 0.48985717 5.125897 -0.32523757 0.9800864 2.5435948 -7.711072 3.820648 -13.8412075 2.4467323 0.046840094 3.7199295 -5.5704584 2.5166314 0.884247 6.710526 -7.442059 -5.7595844 0.92353535 2.5880747 4.0742736 -0.16579115 -0.3847903 0.37278903 5.438931 -1.2621641 -2.2275934 -1.4089793 0.9563129 -6.277125 2.147359 -4.145125 -7.7383304 3.944877 10.332751 5.817043 1.6846099 1.79326 -5.34833 -0.037827834 10.985665 -6.578604 0.792179 -4.9672666 1.4828023 -8.791111 -5.092156 -0.38781846 -0.52723813 0.07888684 5.597234 3.924122 8.616433 -2.4994886 -3.0979793 0.5061133 7.6924477 9.124687 10.787368 -3.8596518 -1.4583343 1.604201 -2.0808718 -3.076111 -7.671129 -3.203193 -1.9905448 3.7879283 9.531024 -0.5305387 3.704162 1.1648277 6.8369927 -2.1455984 13.029894 -2.5980415 7.2434773 -2.7780008 0.16220541 -8.939899 3.7514386 1.3625244 7.3762255 4.457427	S-[(2-phenylethyl)carbamothioyl]glutathione is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by a (2-phenylethyl)carbamothioyl group. It is a glutathione conjugate and a dithiocarbamic ester. It derives from a phenethyl isothiocyanate. It is a conjugate acid of a S-[(2-phenylethyl)carbamothioyl]glutathione(1-).
56928005	4.8978424 5.9846163 -0.5748413 -4.437078 -8.16826 -6.3782115 -7.2042656 -0.15868044 1.0247054 6.888401 5.735318 -3.0482433 3.254383 6.2081747 -0.5297129 -0.48723534 6.136807 -2.0933208 -8.036109 4.8920965 -3.7828176 -4.468981 -6.584899 -7.334073 -9.523232 -2.7942872 2.6067722 15.236799 -3.570318 -3.3292272 0.78305703 -2.6766465 -2.189885 6.5243044 8.805375 0.92747915 2.250024 4.6620326 -1.184198 0.7962728 -2.4512956 3.6080256 4.0904317 -1.7476546 -2.5491123 -6.989 3.5180416 -3.6851754 -0.8618883 2.6563802 9.955788 -3.9100692 4.456233 1.5053424 4.326873 2.8852484 -0.020606428 1.6653323 -1.830652 -2.545066 2.6947396 -8.207354 -1.7628294 13.443914 -1.1018541 2.6779826 4.075598 -0.116467044 4.5313406 1.1603034 -0.69078875 5.7934656 -7.676859 0.53573275 -1.6055502 -1.8905215 -9.71032 8.397378 5.0768266 5.3467474 -4.4054513 -0.48837143 1.4532422 5.7759643 1.9495442 -7.259468 3.5488257 -0.05374439 15.123209 -3.513849 -3.7118242 -1.3264062 0.042341247 4.1402354 -5.287315 2.672144 4.523728 0.16332176 -1.4794741 0.099068336 6.496328 -5.160958 -6.7943673 -1.9873408 -1.4871298 2.4992492 -4.304781 -4.3731394 -2.0141175 6.7865443 -2.1878507 -0.8631661 -4.16184 -2.132867 2.9606884 -1.9581875 -3.9196994 3.3556743 5.2481422 4.1708474 1.7755264 0.01716423 -1.0032738 -1.8758029 2.9394329 -11.125098 11.170007 5.6389155 -1.0730472 7.710978 5.2433414 -1.1259744 -10.850553 6.053074 7.752746 2.6030622 2.399568 4.0461926 9.497995 3.9379835 -3.942086 0.8367963 -2.5151255 3.0557432 5.4793243 -14.125004 -2.5663128 6.5027313 -5.5413623 1.2790178 -2.9678664 -2.963071 -8.548437 4.3181586 4.2895904 -0.42592797 2.0302312 7.9748287 7.38826 -3.1976926 -9.473219 3.3618085 -3.789545 -5.6451416 -5.4189496 -1.8984214 11.504125 5.9107723 -7.760344 -0.60173416 1.5328397 7.3725543 3.1684284 4.1368284 -3.3933752 -3.0402627 4.9741216 10.24618 -2.5375094 -0.714189 0.41238222 3.2813847 -6.9127736 -1.5493076 1.9629208 -1.2370664 -5.136983 3.2887928 1.5592752 4.571155 5.4384694 6.7545056 3.828283 -2.941699 2.812486 0.8670536 6.8984604 -0.9934635 2.6028638 5.8978496 -0.61310196 -1.2686514 3.9180696 8.985405 1.3842577 0.64599746 4.1892376 -1.1504167 4.4681706 5.745892 1.8815867 -3.7379978 -1.515423 -3.1937222 -1.1985205 5.163872 -1.4804506 -1.79107 4.0262847 3.018084 3.2085023 -1.6555438 -3.8395069 2.819355 -7.181527 -4.13878 -0.50421256 2.0179925 -0.500067 4.102758 5.0979037 5.184602 3.1270375 -3.9985766 4.9192166 3.7067392 2.401407 -1.197147 -4.170962 -4.2341256 -2.718761 0.9256991 -0.7280015 -1.349537 -0.4217181 -0.971536 -0.13912496 1.9363463 -4.605414 -3.908182 2.8696632 5.485591 1.232376 0.16306013 -1.3390528 2.6826103 2.838958 -4.6883254 0.7498743 1.8335725 -2.4234207 0.40467602 -3.514907 -4.04868 -2.939974 -0.42945603 -0.4502133 0.6188306 3.6794848 -0.40036684 -0.55583566 -4.0565257 1.917245 6.6082764 6.7994814 -4.0078845 -1.5238867 -0.015304506 -2.1217637 -2.6959863 -11.932429 1.2877975 -7.0768566 2.005705 2.7086387 -3.63159 -3.2069743 -2.5721252 2.7424822 2.8020658 6.804666 2.7580986 10.11266 -2.6261969 0.5355858 -12.11692 -0.034400314 1.1645265 1.4928054 5.4624004	Symphytine oxide is a pyrrolizine that is the N-oxido derivative of symphytine. Isolated from extracts of comfrey root. It has a role as a metabolite. It is a member of pyrrolizines, a but-2-enoate ester and a tertiary amine oxide. It derives from a symphytine.
24779030	6.669365 10.00203 4.6880455 -13.358002 8.220173 -11.266125 -4.971341 12.389823 -9.285935 6.732397 14.218884 -16.472195 3.1143894 -3.0363982 -3.103271 -10.030326 -4.3449826 11.51749 -22.02978 -0.5190275 -11.343364 -9.406038 -0.2481328 -23.85346 -8.24809 15.774844 -1.0725017 18.856344 -12.777211 -13.452357 1.1905396 -11.051912 -3.3928092 11.066197 14.872283 12.421244 -10.037985 31.795801 -3.5683806 13.995721 -7.4647846 -16.480593 -3.6718948 -7.4679203 -22.680117 0.34062248 -1.7979923 4.9478307 -0.9702059 9.987399 17.622425 5.076927 13.368996 8.8586 13.345661 -16.451015 3.3660176 -4.107699 -2.13095 -7.9194217 -3.163529 -22.468916 4.1690564 25.120405 11.43179 2.9708943 -0.31602833 -4.3775554 10.026423 -4.794479 -1.6747854 -1.638091 -11.341923 13.983849 -3.2153802 2.5749543 -7.2050886 11.921658 2.8882117 5.99258 -13.187807 -3.7659454 -0.51461875 12.4982 3.4274516 -0.3871872 10.645772 9.037987 25.930109 -11.340653 2.824733 13.034207 13.201184 -3.3500674 -1.7024806 -0.46148598 8.728556 -1.6165628 13.6271715 15.761135 12.553049 10.501149 -8.580839 -0.9760338 -22.466908 8.939312 4.740143 -2.386194 8.784653 22.559933 -11.676668 9.456974 -18.828062 -2.6983724 6.855698 4.690014 -3.5649748 6.6513066 12.400102 17.196442 25.664759 5.8115845 -17.465328 -0.93224823 8.308414 -36.370296 19.321238 25.178413 4.820258 16.356386 23.346663 -15.055077 -9.782983 10.226121 15.481215 -1.7704365 11.303986 6.884428 29.195335 0.77661943 -14.42588 3.121994 -0.3781815 9.199089 26.093859 -31.078526 -7.5038204 25.627497 -18.03558 3.3074498 9.472432 1.2368648 -17.615505 4.3993196 -12.193847 10.310628 12.26226 24.133522 32.80173 -2.2219079 -20.293056 7.067498 -14.967071 -16.08916 17.701324 -0.005505682 13.025255 21.236626 -11.441075 16.540648 13.813789 21.588823 -2.1614072 3.164919 -5.1806016 -2.534584 33.172104 10.526789 -23.579098 -27.14537 3.111527 4.154388 -10.954819 -1.8817513 14.984544 9.396456 -6.559724 3.7204118 9.457127 17.314468 8.179828 29.47299 -4.912109 -2.267702 -1.8937778 0.6454733 1.9457371 15.0077505 8.465514 3.8498323 -17.615343 -3.6289105 7.355032 7.9006114 6.6555557 -12.520191 2.0509777 0.7238958 1.8150434 4.8292623 -10.646724 -3.6708658 8.885839 -17.842653 -2.7709305 0.4004508 -13.489927 -0.2252085 22.144154 -6.153419 -7.4976215 12.018834 -12.174798 8.50084 -36.784016 1.2303702 -11.285166 0.25568363 -11.138552 13.714636 3.6081967 7.428816 -12.166181 -12.497649 3.979299 2.2214582 25.78932 -0.27695072 -10.780687 2.2078028 -1.104564 -4.4833827 8.095372 -7.513421 8.4482765 5.7654605 5.0984373 -3.92156 -5.945653 14.451817 9.929414 0.72039115 -0.6405769 1.8029547 2.8495438 -4.169234 10.92416 -16.5475 -13.406415 -9.820563 5.7654037 -12.042279 -0.20466888 -11.65985 17.135378 -1.3177923 0.3013539 -13.969592 15.289142 -7.3735824 -11.709201 -6.140275 7.3805547 4.3836594 5.6006103 24.238544 -8.40387 -13.074116 14.667447 -8.683733 -7.0867596 -5.414273 -9.290328 -4.598109 17.654848 7.648901 6.509737 -4.5323267 11.4478 8.566016 19.706245 7.0627284 13.30255 -2.8222382 11.179507 -16.66225 6.403175 2.7661943 9.682674 12.870231	1-icosanoyl-2-palmitoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:0 where the acyl substituents at positions 1 and 2 are icosanoyl and palmitoyl respectively. It is a phosphatidylcholine 36:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from a 1-icosanoyl-sn-glycero-3-phosphocholine and an icosanoic acid.
11192029	-3.3720398 9.314214 -7.0056186 1.4535948 -2.7652426 -10.962422 -10.025639 0.68181705 3.0361607 9.856019 1.9384528 -5.4027143 -0.3054233 18.872526 8.240789 -0.24345195 10.763446 0.62672246 -20.29205 8.037888 -6.9966693 -17.276064 -6.0662184 -2.1960838 -4.1787605 2.0908678 -1.4875885 12.497628 -0.76244485 -10.653226 -2.434068 -5.355678 2.957244 8.31085 10.631768 2.7654545 -0.7093731 8.021574 -7.830274 -1.377234 -3.1189442 5.8790298 10.596995 -8.973544 -3.450992 -8.585241 4.454828 1.0697796 -0.97290087 10.417386 11.526858 -6.1177683 11.736608 1.5277103 2.2960796 1.9973527 -5.8822794 -1.7371116 -5.5156536 -0.43141964 6.044184 -2.0163271 -4.283357 9.460536 -4.945055 -1.273345 0.9078511 10.938432 -0.16481557 -4.8215322 -4.9879975 7.9062285 -10.220644 -2.3508344 3.6852129 -5.551749 -6.5839405 11.574286 7.593611 12.696569 1.820758 -3.139418 4.974123 7.363791 -2.1149404 -4.62209 10.093479 -6.8734503 12.593228 -5.949142 0.29512617 -0.5224113 0.009531826 1.1446855 -3.1522174 6.3501253 0.5591752 5.942799 -10.543497 -6.465621 -2.8267636 -10.04004 -13.642116 -2.3041215 16.87199 1.7351668 3.8828928 -11.971413 -3.0933595 6.261084 -7.0672245 -4.7933745 -4.0966496 -3.669347 15.142312 -8.133409 7.7503815 -0.7105747 6.5369387 10.037945 5.599311 -1.5930932 -12.036715 -3.4242406 15.5958605 -18.139484 14.166669 4.6433325 -2.6379442 12.376723 11.434555 1.7087383 -13.741573 5.6975493 19.865768 7.6901503 3.1479492 -3.5787969 7.4371166 17.569227 -4.959067 -1.7035371 -2.648436 5.5804186 14.42482 -5.6710963 -5.5058355 4.17605 -13.554203 1.4410866 7.074099 -4.2980275 -24.48972 3.6623204 -0.99626917 -3.099406 14.320863 2.339499 6.696281 -12.912071 -4.7598853 4.3929257 -8.34206 -5.3835444 3.041651 -4.475467 16.191843 6.4711475 -14.057821 -7.3345685 -0.0052390993 8.661142 7.6461363 -1.8356341 1.6193862 -8.421383 2.966466 6.863616 -3.3364303 3.495023 3.465313 2.690795 -10.754598 -5.397658 7.9643617 -8.145685 -13.872631 8.454845 1.8258482 0.023141831 13.295014 3.2760305 0.029211186 -1.712553 -1.7559544 0.82702774 11.032368 -0.12875763 -0.7982861 2.7897809 2.2232728 -14.967407 6.093769 9.649336 1.9535327 4.3815827 5.357261 -5.872866 7.896273 7.211887 1.5173273 10.352942 0.83515996 -6.9592347 5.8402863 1.8360889 -4.331555 4.774192 -2.1254675 -8.20872 4.0408607 -15.058619 -4.6414714 -0.53925216 -10.155473 -9.470167 0.43828648 -2.9055777 4.480712 -3.5875154 3.9133737 9.316206 7.66642 -3.9562573 -3.9252188 -1.0117415 4.819652 -1.1793972 -2.281979 -8.896989 -2.7485206 -5.320314 -8.731909 1.7914121 -2.7055702 -6.7386227 1.5566387 1.8058163 -5.4145603 -5.0232315 6.5037117 6.921849 -5.0386653 4.6526084 -1.3684349 6.3366785 8.673952 -10.254259 1.3164307 -1.5646069 -9.444211 -1.7025117 -12.973391 0.97277683 -12.235556 -4.1157956 2.6897962 -2.2364936 1.756972 1.9757594 4.645855 -3.854549 -5.2040896 11.262445 11.385935 -5.2900496 5.506404 7.474457 1.0373243 -5.192691 -13.175019 -9.937587 -6.033007 10.011526 6.9060397 -10.86575 -6.215589 2.4204044 11.530351 4.171678 -2.1049764 -2.7887633 20.062878 -0.23617399 -2.295193 -11.733245 8.614996 -4.1903186 0.31733134 9.592795	Chaetoglobosin R is a cytochalasan alkaloid found in Chaetomium globosum.( Compound class : cytochalasan alkaloid) It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
10659145	-1.4441098 -0.24447224 -0.093363166 -1.2209935 -2.6159217 -3.881291 -3.0351806 3.4524412 -0.9278931 4.1272426 4.5272236 -4.878354 1.7802819 9.80209 3.6127565 -2.0544138 7.5317483 1.1453826 -9.349531 2.1095626 -3.976943 -3.4919708 1.2948904 -7.273143 -1.7962571 -1.2280385 0.16280794 10.494407 -3.7394383 -2.0465696 -0.39655367 -0.46443135 3.9508457 4.4049435 1.4852675 4.2925797 3.0935023 2.0474365 -1.4006846 0.7784188 0.090812996 0.72932994 1.2233639 -5.9814677 -0.4423974 -2.6860268 6.9451437 -3.6369524 0.8414352 3.7974303 4.2708745 0.09785271 4.426005 2.744985 -0.54025346 2.6891077 -3.0311592 -4.5788183 -2.6056175 -1.664096 -0.22646663 -3.267314 -0.66819644 4.6206436 0.7593477 -1.5245713 1.6968814 1.1153877 2.350702 1.7410635 0.41232112 0.054132104 -2.225766 3.6525135 -0.7643659 -1.0275302 -4.4876475 7.277757 5.628781 4.112317 -0.5288566 -2.1051452 2.4520347 0.3149382 0.46309137 -1.3778659 0.9632555 -0.76216245 7.5716963 -2.060338 -1.5852985 -3.7907984 1.8304639 0.08524652 1.4260304 2.5114183 1.6470616 1.8892866 -0.7820802 1.2046375 -1.4314426 -2.6363945 -2.9305925 -2.08033 1.252789 2.7069645 -0.30389667 -1.7014883 3.7824874 2.8447824 -4.718031 -2.2718432 -6.074127 -3.265063 3.1906352 -2.4821022 1.2243165 -0.4352952 1.8819368 5.573163 2.8164537 0.5101838 -2.6257515 -2.0441418 3.5218139 -7.288239 4.296882 5.190923 -2.1122818 5.1243353 4.229142 -0.30402884 -6.4139314 1.8603135 6.6629643 2.6485796 -1.342409 0.4612018 3.399349 4.9641085 -5.534471 -1.5091503 -0.19517869 4.731045 8.387395 -7.769213 -1.913014 2.2409117 -6.3893538 1.446964 4.8955255 -4.4624434 -10.46501 4.1715875 -2.820624 1.3318983 1.9851285 1.9852214 3.2609515 -5.090102 -1.9252604 1.8524904 -2.9054928 -4.8591485 3.9062896 -0.59195924 7.420691 6.396693 -3.1440136 -2.7702966 2.8791053 4.1462336 3.1110682 -0.0026694909 1.9906341 -3.572437 5.7309127 2.461525 -5.3787866 0.9872632 7.022509 -2.5431964 -4.930826 -1.3603722 2.9486363 -0.4264351 -4.2247 2.8444607 0.23557961 0.92757493 3.8310242 -0.4015829 0.5260597 -1.3350705 -0.4515644 1.623884 1.3324561 -2.5804276 -0.68797976 0.2209383 -0.39151698 -5.5190163 1.9269406 2.404974 -1.9831704 1.0301343 -1.0980071 -2.2810972 4.7768726 1.024827 -0.35981348 4.4723725 1.0092227 0.04223284 2.3133442 2.1503558 -1.6086444 3.963083 0.76042914 -0.8684123 2.4837139 -6.0911045 -5.311734 -1.0364904 -7.280789 -1.7446187 4.17273 -0.4940564 2.314452 -3.0557327 3.2264302 7.1625524 1.7862198 -1.8981133 -2.2494485 -0.09997088 0.30711165 0.75455666 0.100663476 -2.7531307 0.68482685 -2.5855732 -2.6451845 -1.8570265 1.2090609 1.0520455 3.1836407 -0.05931697 -4.3175564 1.1912224 1.5966408 6.222424 5.096056 0.84113705 -5.0538087 -1.2626152 1.9365976 -4.631834 -0.12498279 -3.8317943 -0.73497194 -1.0882369 -3.550245 2.7966611 -3.7072182 0.11056054 -0.6736014 0.007579189 1.5678971 3.748293 2.279359 -3.2717772 1.1417469 5.775522 8.589904 -2.1528857 -0.061459526 4.519169 1.0655692 -0.6937578 -9.155639 -4.4430227 -7.9332433 4.1264963 3.9339626 -2.716697 1.6441007 -1.7668011 6.8392057 2.2112017 2.92841 1.7209978 8.246112 -3.5130906 0.59438646 -4.678324 0.3969018 2.2634535 2.2324343 3.374628	2'-deoxymeranzin hydrate is a member of the class of coumarins carrying methoxy and 3-hydroxy-3-methylbutyl substituents at positions 7 and 8 respectively. It has a role as a plant metabolite. It is a member of coumarins, an aromatic ether and a tertiary alcohol.
4973	5.1373296 14.707587 -9.712016 -11.157082 -7.650879 -1.6195714 -15.613121 6.368821 -4.3438063 7.165228 10.420208 -18.15177 7.395308 33.551476 7.1527715 -11.428886 15.970594 -1.4348098 -18.030739 6.1478643 -5.50323 -6.4823904 -0.6130357 -15.618852 -9.638727 3.3918371 -1.0934036 16.148111 -9.002337 -4.91879 -5.201055 6.0275292 5.685857 13.056869 4.6498218 8.859352 1.5843585 10.653078 0.7576113 0.7408188 1.3418769 -4.710456 -1.424746 -14.678494 -3.9630547 -6.363948 8.559555 -10.807134 0.8179258 7.676046 9.363009 -1.8166112 9.084953 16.938225 5.603961 8.310666 -1.3316882 -5.7664986 -4.1051774 1.615253 3.801188 -8.460268 -9.162326 10.851778 -3.1988814 -2.724958 0.0373168 8.967614 1.6995046 -0.4209627 10.927436 3.3920815 -15.019955 -4.8115005 -4.960103 -1.6822196 -10.531555 14.014694 19.701874 14.284921 3.3703632 -9.022009 5.249519 6.556233 2.1575909 1.5276144 -3.4919105 1.3226311 10.172933 -10.981649 -14.00703 -2.1409326 6.512808 -3.560854 -0.5682582 4.74826 4.237912 2.214169 -4.842646 7.1639934 3.7610993 -22.768589 -15.650428 -8.309196 -2.914005 4.2684026 5.2502174 -5.952835 5.9367433 0.6424425 -5.8371625 2.1568687 -16.234211 -8.732788 1.9033804 -6.95932 2.2147307 -4.354263 5.157021 15.904079 14.987909 -5.5830216 -7.7644105 -6.161437 9.992116 -14.710383 14.755995 1.5280955 -6.95975 6.239565 9.365309 -11.57384 -14.104642 -6.7838383 20.461006 6.5895724 1.3065075 0.31027174 18.008722 11.781682 -13.6417885 -4.912594 -7.2200274 10.952468 9.746969 -16.658978 -5.806291 2.7129333 -17.927015 6.2988486 5.0101013 -7.2125278 -33.633377 5.072294 -4.365035 -2.7365193 6.10923 14.182431 8.631657 -15.008341 -3.6745157 7.991774 -3.3529568 -9.016433 9.187868 -0.8122165 6.573266 8.459844 6.5119166 1.894725 -3.6326828 -0.47592276 6.8770022 -3.5796828 3.975787 -5.7080026 13.609651 3.8571935 0.539538 6.9228745 11.170909 -3.3523712 -8.359902 -8.606977 13.969355 -7.2531624 -21.742323 9.65673 6.589795 4.654072 21.924004 7.460798 -2.1266696 -6.805124 -4.74929 -0.39095265 3.5383816 -9.022139 5.2645288 -4.5388722 -3.2230117 -8.630196 5.4540186 4.977246 -11.436946 -1.8980403 -4.2224174 -8.400267 13.30916 3.025658 -1.3456405 22.209768 10.2758045 2.0305943 14.557175 -0.1956583 1.0909989 3.3629825 3.7012446 -0.5564898 2.5494022 -12.805358 -13.023584 3.1310422 -19.287128 -0.28059426 14.815252 -12.615633 5.038872 -10.288952 2.770005 11.877334 7.762606 -22.286076 5.473968 2.6643653 10.04793 0.5381135 7.073427 -1.3219008 5.724728 -6.5511994 -6.6828575 -3.9278743 -2.5153515 -5.1549563 7.0867534 2.8176506 -2.2616222 1.2204065 6.5099535 8.887947 3.3049018 3.1712582 -2.8494387 1.7384622 16.70288 -6.2248745 -0.63582647 -18.913828 1.9126868 -10.177991 -12.031701 6.898789 -13.552361 11.43589 3.198367 -1.4497461 -2.900488 4.1756244 -6.4515214 6.8608203 14.155602 13.895993 6.7176642 -7.400035 6.029215 12.973567 2.1878684 -9.193219 -18.06504 -5.4884233 -7.967489 4.7450385 6.4775343 -3.9563985 2.0749888 -4.0478926 11.6031 -7.8808556 2.732774 2.7684789 13.580052 -4.8755393 3.3514206 -7.8304687 5.756392 7.9355097 0.4667989 6.8506274	Heme b is a metalloprotoporphyrin in which the four pyrrole nitrogens of the protoporphyrin moiety are coordinated to iron. It is the most abundant of the heme compounds. It is a heme and a metalloprotoporphyrin.
5460209	6.869743 7.734939 -0.5388426 -2.321544 -7.5613117 -5.604157 -4.04726 -2.4334774 0.2651794 7.1668124 7.6934676 -5.108392 -0.8420582 8.061452 0.18985884 0.78612757 15.295539 -0.25012302 -8.16041 5.2427588 -2.4186742 -9.142974 -9.082422 0.16587289 -7.848074 0.27633762 0.085026115 11.446692 -1.0570698 -3.436721 1.2656605 0.3083942 -0.7427537 7.053427 11.025085 -0.4952569 -1.0313162 5.595782 -1.8633199 1.739625 -7.1847415 3.0341733 13.180568 -3.0084302 -2.144994 -1.1220709 0.09246957 -1.3131322 -6.4039545 0.792147 8.445508 -4.1137156 1.0565468 2.2519245 1.664807 12.083469 -2.900538 8.989657 -0.9266065 -0.48949397 8.273772 -6.6944523 -4.353618 15.156374 -4.5487967 -0.8067325 3.4345682 4.1056867 4.1911826 -3.2442665 -2.3973067 2.5463555 -7.544375 -2.868915 3.9857268 -3.573402 -0.85911465 11.075459 3.8815553 7.4483476 -5.182302 -4.585975 -0.9896828 10.380781 2.9824147 -7.69182 0.56088436 -3.0710976 10.387925 -2.8911154 4.231732 -0.050038457 -6.1177053 4.751373 -5.2135234 4.7600584 0.024069857 0.41031995 -7.1399846 -1.8350537 5.407239 -8.939354 -8.372381 0.20126459 4.612868 4.967758 -6.2836103 -7.830202 -3.5710292 8.471855 -5.3428326 4.4272857 3.797488 -0.50737405 8.166187 -5.519588 -1.1762563 -2.0498857 6.2880006 6.7377048 -0.0754848 3.5559447 -5.0149727 -3.506806 8.362783 -9.07513 8.740491 2.9603941 -2.1644986 6.400169 -1.6382415 1.7057116 -11.691639 2.5590467 11.697273 3.4713936 4.2463546 2.2454362 12.161313 5.8028626 -2.5923026 -1.4175555 2.8592558 4.971478 1.7348673 -7.5697293 -8.50652 6.656168 -2.386509 -0.86754 -5.642652 0.63646674 -5.96722 2.5686936 6.1122093 0.8747523 5.5856614 4.6840687 5.716524 -3.2489858 -6.0238132 2.2399287 -4.1013064 -2.3407166 -10.30622 -1.3257387 12.85806 3.0196576 -5.7851686 -4.886915 -1.1965725 5.514905 2.1593657 -1.846926 -2.829075 -1.6280369 1.8482182 5.2952995 -2.626061 3.0440018 -4.2450404 1.9537877 -9.121356 1.1508563 5.475825 -0.29485756 -6.2827277 0.92477626 3.042221 0.20430163 9.874576 5.4405966 6.0349746 -6.3031607 1.244055 2.0722008 10.868407 -1.370765 3.4465525 3.27778 0.37971312 2.6132898 4.7350283 9.600802 3.6939595 1.794675 7.027374 0.07177597 4.727978 6.6832156 1.8505299 -1.0398282 -4.2557964 -8.566406 6.410771 -0.025334187 -0.6467012 -6.5195403 4.0577416 5.336069 4.25182 -2.0674264 -4.6811266 0.36611623 -2.1002152 -7.63718 -3.7770922 1.8536749 -0.32715902 7.1155543 -1.1310537 0.21179974 2.6770136 -2.2859359 1.8434403 4.820658 1.5327996 -0.7703909 -4.5833993 -10.013642 -3.3380241 -1.8615025 -7.227597 1.9333498 -6.4329014 -5.306354 -2.1574614 5.1386557 -4.2531905 -4.2411976 4.358229 1.8591397 -2.8681908 3.149048 2.2210915 7.478412 5.7393913 -4.9789033 3.1702685 -0.77978206 -8.825617 -1.2870879 -4.191053 -1.530589 -5.817965 -5.7511563 4.2708097 -1.4400154 5.3983536 -3.978948 -1.1251898 1.0711673 -2.7703722 11.005589 4.1439595 -0.14359197 -3.2076368 3.530517 -4.5859766 -4.703827 -12.704223 -3.4909544 -3.1506934 0.18524945 -0.9952866 -6.00217 -9.745574 -0.5775686 7.9573646 3.3923929 6.564751 -4.837192 12.982952 5.2627783 -4.418342 -10.885691 1.762327 -5.5036993 4.9399614 7.3658643	Gibberellin A19 is a C20-gibberellin. It has a role as a plant metabolite. It is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A19(2-).
49787007	4.612701 3.5155435 -1.614474 -1.2820215 -2.0243602 -3.5439332 -5.08611 -0.17259076 0.40590745 2.3401353 1.9334795 -1.9768014 -1.5245316 4.0468554 -0.9616003 1.0927763 4.482726 -0.31167883 -4.367502 4.3289084 -2.1879766 -1.6147494 -4.5850043 -2.3562183 -3.758837 -0.7735789 -0.003060013 7.298304 -0.5791321 -1.2570126 1.3725864 0.74203646 -0.22125825 3.5860171 5.559952 -2.0179174 -0.44302005 2.957249 -0.50829214 -1.1575359 -3.4520555 3.1589139 4.0873513 1.1683934 -0.7178049 -1.5763358 0.8781336 -1.1997038 -0.459279 2.0929282 2.7538354 -2.694589 0.5114955 -1.1326281 0.33062935 0.99268013 -0.8786943 1.5973154 -2.8990488 -0.8098361 2.5477421 -2.028025 -0.2792233 5.724606 -2.9183943 0.33877802 0.17189711 0.5760834 1.0665594 -0.5051644 -1.7014282 2.347643 -2.4028244 -0.56510365 1.1844165 -2.1886775 -2.4371157 6.2763696 2.9922526 3.1555781 -4.628154 -3.0441904 -0.14598843 4.8643236 2.0335379 -5.8894963 2.6056435 -1.7926747 7.2416434 -4.1101894 0.19858062 -1.168417 -2.2490609 1.7177048 -3.237252 2.150517 -1.2784493 -1.4788061 -1.2340224 -1.2723134 2.057309 -3.4673634 -4.7353945 -0.33592325 3.1018183 1.3216158 -1.6561329 -4.1008997 -3.3868644 4.5618334 -1.3060174 0.21268314 1.6011863 0.5090331 7.2099366 -4.6147366 0.172505 2.548447 4.270893 2.888212 -0.46729457 -0.16361058 -2.5688958 0.080519475 2.2822692 -5.8208103 6.594755 3.3333173 -1.7150737 3.9386542 2.6861296 0.69527173 -7.2851486 4.7996125 6.459108 0.69791347 3.310404 1.9086459 3.2456312 3.3769958 -0.67622066 -0.56256527 -0.017458707 1.5766561 2.8405123 -1.1149753 -3.197404 6.6672487 -1.9694164 1.5477867 0.06276652 1.4379804 -1.7015994 0.15383889 1.032228 0.8117849 4.0662503 2.9454367 4.588219 -1.7710274 -7.1600404 -1.4399763 -4.8578095 -1.6177582 -4.114297 -4.123122 7.817125 2.8765588 -3.163283 -1.0715498 -0.46351582 1.5848265 2.4127743 0.66608673 -0.7007933 -0.058155388 0.15634981 5.1698675 -1.9040211 0.3987953 0.49514547 1.6912483 -3.0988135 -0.19026226 2.1966631 -1.313641 0.8290787 -1.4746363 1.2468219 1.8385835 4.288126 1.8704455 2.1536498 -1.2529324 -0.43616515 2.3961349 1.4672618 -0.625631 0.89163184 3.1330013 2.0420823 -0.9613627 1.836095 2.3281305 3.5780206 2.9497464 2.34155 0.16127557 0.17437074 4.2672224 1.3382405 -1.5731673 -1.4427748 -0.6910821 1.0312222 2.5804787 1.2282536 -3.6195445 -1.7040873 0.7220868 3.179541 -2.6726782 -1.4547828 -0.1737665 -0.7941051 -2.86025 -3.5489566 -1.2534516 -0.18531555 2.929576 -0.08549619 -0.9125874 2.2153397 0.7156745 1.2504209 3.0044541 1.9219432 1.2016419 -0.576252 -1.8634853 -1.7156335 -3.0522256 -2.0595953 1.2592678 -2.6544178 -1.3436699 -0.13669856 1.6925708 -2.4300725 -2.1352367 2.9250128 1.4553417 1.1300714 1.457307 -0.86878467 3.8558989 1.4132723 -4.4757557 0.65379584 -0.319848 -2.7503314 0.2839694 -2.1579375 -1.5438865 -3.3033552 -1.8939638 -1.0820259 0.15217626 2.9979389 1.6768534 -1.3812923 -1.2091333 -0.8284511 1.9476295 4.4662867 -2.6085567 -1.7387393 -4.006639 -2.698081 -2.3115902 -4.0227466 -2.6869907 -0.99125624 0.3484171 -0.7132493 -4.744141 -2.1532056 -1.3740196 1.2724584 0.056950048 1.4734693 -2.9860802 7.122347 -1.5439547 0.18387552 -7.174565 0.2971403 -1.7202829 0.08950169 3.1440036	Slaframine is an indolizidine alkaloid that is octahydroindolizine substituted by an amino group at position 6 and an acetyloxy group at position 1. It has a role as a metabolite and a mycotoxin. It is an indolizidine alkaloid and an acetate ester.
5326637	-0.62512845 5.53252 -1.7765646 -2.654338 0.8565578 -8.48931 -6.283926 4.534458 0.12135863 1.9076378 7.8168797 -7.4318614 -0.13577479 8.826306 5.4141903 -1.5106103 3.7869265 0.3648538 -10.74134 4.2692184 -5.586588 -5.9926953 -0.39545357 -5.234787 0.60100114 -1.5152073 -0.84088373 6.7027354 -2.5535498 -3.0066237 -2.3743854 -1.8849945 4.176628 2.2437344 1.189924 4.6383643 1.0923035 3.0720923 1.2977872 0.2757774 -1.6564138 -0.5627487 -0.2931964 -4.8646126 1.0186652 0.026347497 8.478103 -3.5606391 -0.7177623 4.6599355 7.135125 -0.070421085 2.6311915 4.9543495 -1.5177128 -0.06641883 -4.0900373 -5.060468 -4.9712253 -0.59340507 -0.16967672 -1.0675302 -0.92351025 -0.3659229 -0.47547907 1.7296457 1.7817436 3.840074 -0.6723747 3.5624619 2.1157162 -3.602198 0.34583825 1.668545 -2.4144218 -5.3472214 -4.208352 8.494508 9.366986 5.0621343 0.6558616 -6.375951 -0.13895276 -0.32580072 0.550838 -2.442427 -0.61061716 -1.2568439 6.930659 -1.8611352 -0.50391245 -5.3204465 -0.73042893 0.5447502 0.4655254 1.5880606 2.6539752 -1.5934051 -4.939641 0.47785562 -2.0750828 -4.2657638 -6.1845574 -1.5396614 3.1873646 1.0519422 0.9728947 -4.475531 4.3351126 -2.6255853 -6.706906 -1.0042683 -1.9024184 0.22130188 6.543403 -4.231069 -1.2531991 -2.0414925 2.941829 7.2824817 4.402292 0.514529 -6.6413975 -5.5999374 7.6051955 -4.7765656 4.467641 5.3713555 -4.168085 2.1178238 1.35407 -0.5232935 -6.932907 2.3880823 7.2351766 5.268505 -1.2223196 -7.211196 3.1969843 6.9222164 0.0029944703 -2.8062944 -1.4703451 6.8242598 10.541912 -3.4523022 0.12345727 4.075428 -4.8511887 -1.0362086 7.66936 -3.6254115 -11.599901 0.6447197 -2.9671729 1.7614601 5.262545 1.2790618 -1.3251445 -5.314571 -2.7200346 0.9545823 -2.914515 -3.2754414 7.689171 -3.2035947 10.46303 4.774067 -4.612503 -5.943751 1.2743164 2.9777176 6.293884 -3.8327465 2.983267 -0.71969247 6.538767 0.6464786 -4.367306 3.3338983 4.8022075 -2.248437 -8.287011 -2.954681 1.7733804 -0.31019807 -6.245319 4.10201 0.16813985 0.36585325 5.8681707 0.5715828 -0.927675 -0.6381686 -9.273681 -1.0733867 3.380056 -1.894426 -3.0614488 -1.9573233 -1.4237554 -9.191173 2.5322487 3.9161952 -0.3440634 -0.49584985 0.6376167 -2.851071 5.5130215 3.3448431 -3.6231685 6.3030534 -0.4211597 1.9509063 3.081148 -0.09739728 -1.3059156 3.482334 -2.7629297 -3.8752823 1.2883667 -7.1824417 -4.8992743 -3.3038068 -4.26027 -2.3632765 10.584212 -4.418656 3.4410143 -6.2527175 3.748806 9.133046 2.8992493 -0.17772412 -2.9323971 -0.7464448 -3.4638865 1.8969336 0.7058741 -1.7180152 1.92574 -7.1556525 -5.7604294 0.5681667 2.6907473 -1.7420373 5.1911297 0.29804438 -4.1376495 3.242537 1.1127102 6.734078 5.19999 -1.4550059 -5.9079733 -2.2910383 4.2151213 -7.174515 2.063199 -8.011698 1.077019 -4.698861 -3.1742604 4.739242 -6.704992 -0.6428797 -1.0332323 1.3101553 2.474195 5.7695446 5.5520034 -1.6999304 1.5584161 10.76272 10.45552 -2.2133102 6.335629 3.830277 2.5100951 -1.671433 -9.31616 -6.558532 -5.6523404 5.702016 4.7883797 -4.9802074 2.6218867 -0.18582703 6.2576685 1.5382237 3.104358 1.7386668 6.462745 -2.996893 3.9291933 -2.597673 2.0195842 -1.5202044 3.3423913 2.97058	1,8-dihydroxy-4-nitroxanthen-9-one is a member of the class of xanthones that is xanthen-9-one substituted at position 4 by a nitro group and at positions 1 and 8 by hydroxy groups. It has a role as a protein kinase inhibitor. It is a member of xanthones, a polyphenol and a C-nitro compound.
126456499	3.9272797 6.9806113 0.17707181 -2.6543047 -2.1185591 -14.292609 -3.9969904 -0.04974024 5.000171 5.9716973 5.347309 -6.7193055 -4.5614634 11.346108 4.2572083 -0.46793398 8.608102 -3.452633 -14.443986 9.7001095 -8.428981 -10.4058695 -9.247547 -5.9811454 -7.483983 3.6801028 1.0076735 13.498538 0.36711293 -4.348558 1.2341878 0.52462614 2.4957156 7.959787 12.855467 -0.65594685 -0.952376 6.438525 -0.8524181 0.45576674 -10.284757 3.4332693 6.851024 -1.3170528 0.52090955 -2.8857439 4.365307 -1.2629343 -2.8400688 12.070491 7.771194 -3.8117616 6.8491116 0.2442982 6.997111 5.7521124 -3.6484098 5.8551283 -3.928575 1.1033212 2.8211493 -5.820579 -3.5187657 6.8461637 -4.2134333 -1.2407016 2.400404 4.23705 0.9307556 -4.567811 -1.6814882 5.1410475 -4.995346 0.3158496 1.9028947 -8.671195 -11.529513 12.495678 5.1501536 5.953052 -4.4120193 -6.8788013 -3.1503572 5.1731596 3.7297661 -6.745828 5.264097 -1.9693507 11.905297 -5.2521043 2.5999496 -4.8633347 -4.804641 3.150018 -2.808399 0.6874391 1.9293464 1.5966442 -4.563357 -3.0884395 4.3758416 -9.885176 -12.785027 0.05871132 9.92609 4.4689507 -6.008732 -7.727035 -3.0445058 6.0192184 -8.386505 2.4736183 6.01323 -1.2634606 13.122031 -9.864105 0.3281163 1.2591089 8.355411 9.194068 6.3262887 2.2545564 -7.6241283 -5.074021 9.901108 -16.250553 13.305551 7.727209 -8.343131 7.588651 2.4659543 2.3410912 -12.618717 6.33639 16.00416 6.711037 6.372872 -0.15277025 10.776745 10.835409 -7.33928 -0.29983348 2.5131478 5.8450522 10.63242 -6.5983033 -6.496633 8.730891 -8.508141 2.5417993 3.8741934 -0.44425786 -9.063825 1.448787 2.2770183 2.0384405 11.846929 4.135461 9.322791 -7.006914 -12.772016 1.7079992 -7.397768 -3.2751012 -3.4000568 -4.9790573 19.225252 4.8160157 -7.0515566 -3.306598 1.00701 4.920493 5.919266 -0.46183455 -2.0037656 -1.9992403 3.0522423 8.705987 -3.2823274 3.2440207 -2.0570185 4.6826763 -11.419842 -1.6478305 4.501382 -3.5123005 -1.0874068 -4.069292 0.9536079 2.3951302 9.478462 4.807837 4.185621 -0.085707486 -2.2129302 3.1915557 5.8881583 -0.10093591 1.2812797 2.1656163 4.2418876 -2.9379578 6.4422913 10.052893 5.1499195 3.861823 0.77142453 1.1118332 2.0893955 8.415013 -0.4709425 0.07177597 -5.876064 -4.3598146 2.0552857 5.4226394 -1.0820713 -3.3859878 -0.26365235 -2.1436558 4.2714257 -8.414481 -5.1412954 2.6150692 -1.7201298 -8.82732 -2.8818684 -0.4973718 1.1463857 2.8070111 0.39263046 3.7161372 5.5588427 0.070344925 -0.8660649 3.37341 5.225389 1.3770893 -4.1024923 -6.2372184 -4.903912 -5.5942435 -5.5992103 1.6443307 -0.55912966 -1.2229433 2.530408 1.599016 -3.4003062 -4.22774 3.282034 4.8721433 -2.8334985 5.1215577 1.2256062 8.651055 5.073927 -11.201491 -1.0824723 0.78248733 -7.10563 -1.3602593 -2.8055065 0.56512654 -7.7593436 -5.0659666 2.103974 0.531845 7.765055 1.8174428 -0.872703 -1.3201642 -0.83386064 9.244564 13.809556 1.7412724 0.5465825 -2.8086529 -0.3996948 -2.4247372 -7.475583 -8.488515 -0.86280656 1.8932554 4.8595977 -10.047575 -7.8816714 -4.454373 12.222968 4.2342463 3.1689339 -2.9382875 15.231323 -1.0213056 0.29075134 -13.153167 0.80976164 -6.0804214 5.0566444 5.936646	17alpha-estradiol 17-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 17alpha-estradiol 7-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17alpha-estradiol 17-O-(beta-D-glucuronide).
53355898	-1.191132 7.282275 -4.8944964 -5.3678827 -6.799569 -9.48188 -9.070252 0.63824517 -2.341966 3.8057072 7.38317 -11.547919 2.8165846 10.265287 2.433804 -5.3802032 3.2684467 -1.1209221 -16.60115 3.5356145 -5.308375 -11.528403 -4.8783026 -4.1988564 -6.665963 -1.5034025 1.2570542 13.6994505 -2.524744 -7.7342463 0.779081 -6.9917707 -2.746444 7.1487603 8.375622 8.041969 0.2937711 2.4513888 -0.2521042 3.0398645 1.0136322 -0.35751304 1.5480655 -8.028744 -3.3879364 -5.80002 1.6058263 -2.417333 -0.12483595 5.2029395 10.6340885 0.6163913 3.2755375 5.412557 -0.652856 1.342098 -0.42103133 -2.2035499 -0.39782703 -4.0074744 0.04689525 -7.5748253 -2.806176 7.510476 -1.1766667 2.7106757 8.963063 8.325422 -0.74705464 1.183387 0.41726828 3.1124082 -7.9444065 -1.9135476 -1.2893796 -2.6242495 -7.3447204 11.181295 6.214706 11.424328 -2.1308236 0.22306752 2.0614102 9.273417 1.7220621 -6.0282555 1.4056711 -4.085399 14.34307 -4.979281 -2.1197968 -3.133052 0.6713548 -1.7771832 -3.7963514 6.7550273 1.9659843 4.598639 -5.6473303 -0.97722584 0.83008677 -8.400438 -8.4206915 -3.1880653 4.5174875 1.5360796 -1.6033596 -2.1912768 -2.38002 1.9679888 -5.5298486 -5.4654903 -8.396727 -4.189297 4.7446 1.1858729 -1.7580087 2.0091906 4.630024 8.5715475 4.283332 -1.5929928 -3.331133 0.1805665 5.615299 -10.800641 11.384476 6.8415365 -2.9657543 2.228563 10.063073 -0.017213855 -7.2273 0.7293409 10.076674 1.2201841 -0.30010304 1.4862963 7.651405 6.772001 -1.6545177 -1.2615745 -5.611011 4.560506 5.670773 -10.216117 -3.4298222 0.18075782 -4.324609 -5.9129124 -0.37584752 -4.9540625 -16.169062 6.095779 2.2568207 -5.78203 3.5553463 3.9701111 1.2578819 -6.308044 -1.5194801 6.380403 1.8152785 -7.289897 3.6867075 -0.98042434 9.321754 5.5804553 -7.424999 -4.967521 -3.6859977 9.329811 2.6654718 0.94686306 -4.4360857 -4.3164825 5.3270154 4.589401 -4.201021 -3.4718642 1.6479176 0.8424183 -11.281814 -4.31246 2.4271748 0.0057376623 -12.54377 7.7752867 3.8941803 4.656097 4.770997 5.456413 0.62639993 -3.624655 2.5238812 -3.9777856 10.671181 -0.25192186 1.5821687 0.7764112 -0.17562008 -5.044882 -0.8533432 6.715374 -0.827854 1.8319454 5.2235885 -5.940285 8.259541 0.5884772 1.481369 4.3847923 3.6316874 -3.8306441 2.9210525 1.5330453 -1.9380949 0.73327947 -0.77859926 0.23629732 0.7688968 -6.173235 -3.2977245 1.5976263 -8.064941 -0.22891651 3.3258195 0.07591281 -0.27461252 1.3283794 4.0457745 8.1683 4.177915 -7.2198133 6.448243 -1.3424293 0.40385753 -3.4336748 -1.9145349 -7.4684844 -6.6237593 0.6551607 -2.611334 0.19383892 0.85556114 -3.7812772 -0.21143168 -0.9709363 -7.2570086 -4.0860596 6.125726 2.7304676 -2.081791 1.9605905 -1.8386203 -1.7851676 5.314024 2.9835093 1.8526541 -1.8135738 0.56795716 -5.520636 -4.911347 2.478702 -2.5865204 3.1172686 4.628683 1.8735023 2.5064564 -0.34419438 3.886169 -5.869927 -2.8988705 7.558305 6.066867 -0.93602985 4.290764 9.776209 2.2977595 -4.8839316 -13.036403 0.78686875 -0.69012123 11.165076 6.69669 0.38433835 -5.4387527 3.5395415 6.311446 1.9244769 3.9375787 5.484088 7.8417773 -3.6588993 -2.8275058 -9.441966 4.0717306 -0.3030821 -1.4857476 6.548213	Chaetoviridin H is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and a secondary alcohol.
9228	-0.10479866 3.1114008 -0.8371841 -1.6865863 0.6121758 -2.9551747 -4.061558 2.1043797 -1.8524646 1.8272917 2.9112597 -2.553812 -0.033120096 3.1056242 2.7524118 -1.8562107 0.84563214 0.12417203 -4.4859424 2.0838547 -2.6853082 -0.7244182 -1.1597863 -2.2655034 -0.72775984 -0.5884735 -1.3276548 2.4532058 -0.27653098 -2.6383998 -0.49330345 0.04744713 1.5247267 0.7064954 0.76556337 1.1996751 1.6567512 1.1929951 1.050111 -0.7385541 -1.225872 1.4740995 0.7769227 -1.6284673 -0.5144551 -1.5706264 3.9045289 -1.958241 -0.67175895 1.579581 3.2242243 -0.22762427 1.6302303 1.1738085 -0.6575731 -0.42720002 -1.4846094 -3.0335927 -2.6794586 0.2519822 -0.540125 -0.4275384 -0.22097126 0.840158 -0.7939305 1.1942828 -1.0486467 0.04616096 -0.22165039 1.3590688 -0.74492294 0.66130143 -0.8263495 0.31171167 -1.0597295 -0.12852749 -2.5542197 3.6655061 1.5674176 2.9566908 1.1310478 -1.294487 1.9714843 0.47927547 -1.5708579 0.09643977 0.9495702 -1.4414139 3.129977 -1.554249 -0.8884838 -4.006077 -0.22358039 0.117385305 0.79483974 0.2350607 -0.423585 -0.17662741 -2.508765 -0.17307143 -2.2280326 -2.3920367 -1.5827333 -1.0736023 2.4741945 0.44875252 0.8314291 -2.290076 0.8120557 0.2715873 -1.0371299 -1.0991707 -2.0703945 -0.9951478 3.1904345 -1.8115418 1.5250114 0.64012253 1.1391985 2.7589045 1.0964466 -0.46824867 -3.1632977 -0.7987535 3.8144474 -2.937094 2.4610796 2.0211127 0.14428541 0.22284499 2.1961467 0.53595245 -2.9746637 1.7595387 3.113148 1.5460099 -1.0615152 -3.3322346 -0.02464883 2.6497283 -0.5701485 -0.2433866 0.19988397 3.028237 4.7491474 -2.1914446 -0.19077656 1.1165129 -3.550159 0.2571592 4.5483704 -1.9926496 -5.2893114 1.0640267 -1.2977382 -0.6920171 1.0199152 0.4169581 0.64763796 -4.2796216 0.13996686 -0.47925758 -1.9983828 -1.2101532 3.0637295 -1.5866892 5.2469635 1.8282865 -0.701722 -1.0486423 -0.33142656 -1.6178256 3.2944403 -0.5698348 1.9110547 -1.4032007 1.4880018 -1.0955064 -1.9740506 0.6058142 3.111496 -0.27073324 -2.0303342 -1.0283381 1.8391124 0.67278296 -3.140198 1.5572162 -1.4227515 -0.6260819 4.368996 -1.6852269 -1.1185293 -1.1971797 -2.3500538 -1.7168764 1.1844798 -0.20723833 -0.56575763 -0.8653987 0.9742093 -4.0537977 0.62828916 2.2018123 0.25060898 0.301938 0.04032871 -1.2943095 3.0438304 1.9901416 -0.5597556 3.4532363 1.460828 1.7373571 2.5140028 2.0295563 -0.60108685 2.3924603 -0.99272966 -1.5350351 1.5772398 -5.7381873 -2.7784486 -2.5124881 -3.4493423 0.57269555 3.9458067 -1.8885279 1.1883531 -1.6452723 0.6483309 4.4609656 1.7414515 -0.94610125 -1.3888488 -0.40125385 -1.4900217 0.92930883 0.72686225 -0.946552 0.5760905 -3.542039 -2.4825845 0.11725396 -0.3289432 -1.0849391 1.5634634 -0.30841616 -2.6320746 0.5499712 0.7805055 2.4836257 2.9167886 -1.1059467 -1.6687135 0.6880612 1.1734654 -1.9755142 -0.31559137 -3.9194148 -1.3149534 -0.8843586 -2.7048624 2.7828255 -3.1115057 -0.6028638 -2.515786 0.019775763 0.098607704 2.9278 0.64044416 -0.44687763 0.82188636 2.8897598 5.753259 -2.2563157 2.1029792 2.3622627 -0.039085522 -0.39894697 -2.3605142 -3.1886954 -1.4928606 3.8219225 1.2690947 -1.4121766 1.5449697 -0.62276846 2.0537162 -0.67644304 0.6141524 1.040774 2.5901566 -1.3136582 1.3053439 -1.5764177 0.5672452 0.69273764 -0.4036559 1.7296786	1,3-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5. It is a mancude organic heterobicyclic parent and a member of 1,3-benzoxazoles.
70679131	1.8385642 10.547082 4.7907386 -13.735186 2.8901224 -18.445885 -4.125956 8.967217 -3.929462 5.732387 8.2085 -18.582733 -3.9643414 -1.1865988 -1.4535543 -7.10527 -2.6072526 2.9371352 -25.794237 4.194607 -14.588315 -14.010265 -5.5068507 -24.058855 -8.649412 14.444624 2.9953642 15.284136 -8.858775 -12.7873125 3.863145 -9.508935 -1.3061659 14.514946 18.949657 10.64328 -11.355338 25.703684 -5.3559723 12.504178 -9.397944 -14.456327 -2.5308967 -3.2308218 -18.307339 -0.7898542 -4.513006 9.479386 -1.3456147 21.751774 14.619346 5.272554 13.265649 8.6895075 14.971822 -10.47159 3.6174815 3.123623 -0.6811777 -6.6724296 -2.4247317 -22.519876 6.22228 23.125572 6.410766 0.7194673 2.2834194 0.22520602 2.0109687 -6.221675 -0.71405536 1.7884729 -12.365507 10.98441 -5.0402904 -2.2649577 -9.066859 13.703164 1.1662253 5.2984166 -15.73091 -6.3404193 -1.4002403 12.934219 6.85658 -3.977914 11.524081 7.0559554 24.514719 -10.299805 2.6879272 7.9966173 7.6214333 -1.0406917 2.22224 -0.8343314 4.445792 3.0253525 6.0161176 12.324624 12.823843 8.128948 -13.727848 -2.3876908 -7.9540315 7.848674 -0.09236595 6.529669 5.314359 15.882173 -11.336177 8.519546 -11.718907 -3.6745963 9.148096 -7.270005 -5.001495 9.325831 13.980727 19.74076 21.822178 9.635148 -18.499525 -1.1924769 7.5555563 -30.456423 18.464167 22.786352 -4.1889796 11.979184 19.78857 -8.053707 -11.831608 13.4564 19.752813 -4.0479026 7.855889 3.23326 29.689596 2.3107994 -15.569862 1.1287531 3.0830202 10.905501 27.763794 -28.412735 -11.464542 23.19094 -18.713293 2.9523842 9.374862 0.26095092 -16.165888 8.35611 -8.034266 7.4013524 16.739662 20.909296 31.28628 -3.5345414 -22.699856 3.6117547 -12.741155 -14.32912 14.283569 1.7630715 23.10216 15.998708 -10.481553 11.700272 8.219412 20.5496 0.72798496 -1.2692461 -6.6744804 -2.153221 28.232138 16.434776 -24.259441 -26.154488 -2.1130307 2.819082 -12.47095 4.523435 13.228901 6.403861 -0.85819685 -1.7634971 10.826266 16.546116 7.9696474 23.045885 -4.8618355 -0.32291782 -0.18991914 5.0324535 1.4517585 13.0324335 9.327832 2.2797036 -9.935543 -0.8907718 8.598118 12.002433 5.4046702 -13.706835 -0.27067235 1.3712649 0.77137595 3.9979978 -2.9742248 -4.2412996 3.2447135 -15.030867 -3.5600674 4.33179 -13.514168 -1.0220176 16.225601 -9.39921 -6.7034307 7.630741 -7.503086 10.961778 -31.066957 -0.9616491 -12.395168 2.668875 -10.946218 16.124842 -0.16503702 4.278889 -9.728738 -6.3033557 2.576676 -1.1636728 22.136152 1.743547 -12.759198 -0.63448334 -3.7554877 -5.820316 5.885512 -5.4936423 12.535984 7.625796 3.0021472 -8.343861 -7.8187695 11.2183075 11.768216 0.66861373 -3.8491335 8.24114 4.7268686 -2.0697048 9.906542 -17.672188 -13.950709 -3.1379588 0.6780717 -11.687199 -0.1229139 -6.006841 10.196296 -1.3137233 5.070751 -7.7944365 17.209019 -7.28418 -7.309389 -7.0848327 -0.3239541 3.7125108 11.046388 24.260555 -6.536792 -9.199089 14.100139 -3.8886633 -8.47861 -2.5495005 -3.4787283 -2.4729552 21.575588 2.791091 -2.3008187 -1.2765694 16.899593 11.01368 16.327347 2.113649 19.442755 -4.460282 5.5892177 -20.3227 6.38536 -1.7626741 10.865193 10.564455	N-icosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
71627175	5.8604155 11.173334 3.4136186 -12.772979 7.4232903 -7.7227483 -3.5440917 11.947704 -8.438623 6.667459 12.405014 -14.836704 2.579372 -6.3010983 -2.438557 -8.334331 -3.2300777 9.604735 -19.74684 1.6557566 -13.41704 -8.498594 -2.2558086 -25.904715 -7.782182 15.36457 0.28625318 18.012815 -12.116316 -11.556912 0.7219927 -7.302145 -1.7701545 12.542926 14.419344 10.562031 -8.644639 29.15365 -5.370149 10.231734 -7.6751447 -15.39812 -2.3357625 -7.0067334 -20.301996 -0.8448404 -2.0084302 3.8155892 -1.4284987 12.0446205 15.3425455 5.5931945 10.877956 9.3519 10.944296 -14.883958 3.1360257 -3.7383857 -1.4767756 -8.580494 -3.9445446 -19.447453 5.6672454 24.892084 10.916864 1.7335956 -0.5137969 -5.6521306 7.5563717 -0.5747323 -1.1822267 -1.5286222 -10.412384 12.860992 -4.4306827 3.675169 -4.401237 13.33462 1.970912 4.03814 -13.745445 -5.012065 0.100260556 10.846854 2.3489053 -1.2621735 8.232905 7.870254 27.227116 -11.391957 2.4555757 10.712244 10.9704275 -2.0060613 -0.38571963 -1.6050748 6.651778 -4.66257 13.090684 15.279139 13.220518 11.399154 -9.201567 -2.2702775 -16.644636 7.417645 6.3165445 0.2787777 5.7668433 22.112192 -12.153064 9.31146 -17.138218 -0.9537401 6.07944 -1.2241806 -3.8878267 5.020455 10.550664 18.315075 22.319473 6.447861 -19.173704 -0.7454816 7.785855 -30.610962 18.079193 20.700617 3.4913306 14.852459 23.947805 -13.792667 -9.252752 13.310176 15.826531 -3.47863 9.02547 6.330246 27.636892 0.49280939 -11.823917 2.6759605 -0.47780377 9.421224 23.297096 -29.137175 -9.672002 26.040934 -17.812893 4.173712 10.00932 2.0143616 -10.499282 4.694083 -12.694408 9.758305 14.569415 23.43058 28.554344 -3.2808814 -19.331863 1.1451193 -16.439981 -12.963411 16.323454 -0.9380857 15.505987 17.058487 -12.276252 14.518123 10.732665 17.14638 -0.63224584 -0.8149305 -4.9866796 -4.279853 28.815123 9.687256 -21.936829 -25.002441 1.9739959 2.97039 -8.978688 1.3181667 14.39912 11.21463 -0.92407614 1.3821489 9.331023 14.56953 5.8201857 25.146006 -5.0717597 -1.423785 -1.9110887 2.6789036 1.0783045 12.163339 7.395684 2.2554078 -17.034008 -4.049679 8.139496 9.31147 5.339976 -12.504979 0.16171415 0.95310163 -1.91909 5.1409836 -8.96701 -4.077152 8.688816 -17.096323 -0.72528744 1.0691688 -14.402285 1.1451211 18.70386 -4.063946 -5.3984685 9.065505 -10.110167 8.75995 -34.616165 2.3484945 -10.247237 -0.07510707 -10.559712 12.254274 -0.09369254 6.5672207 -11.968197 -9.560402 0.7288993 1.4964054 23.303028 1.5099702 -8.289517 3.0544436 2.2172067 -4.7813444 7.1310616 -5.9629025 8.645994 4.616515 5.961841 -7.118484 -6.233583 13.192692 10.682796 -2.32638 2.3283513 1.9422412 0.9400328 -3.9150255 8.986687 -18.412222 -11.745901 -7.800253 2.906523 -10.408381 -1.0850033 -9.104956 16.079098 -3.159449 1.2073532 -10.578035 13.620532 -7.574915 -10.626902 -5.0405326 5.963374 0.31062573 8.19261 21.132498 -9.082895 -14.560153 13.518179 -5.9772835 -5.5550823 -6.6946316 -9.153201 -5.4659257 18.838608 4.025877 4.3260236 -1.9523792 11.595974 7.4513135 15.670346 2.5570307 12.113422 -1.2169997 10.700297 -14.619302 7.4194055 1.7973573 8.043543 11.673747	AOPE is a dialkylglycerophosphoethanolamine in which the amino group of 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine (DHPE) carries an (aminooxy)acetyl functionality. It has a role as a microarray analysis reagent. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.
11039295	13.482859 9.0611725 3.3038332 -11.052462 -13.646803 -10.394373 -9.519923 -0.4192491 -6.8749547 16.546574 29.47403 -10.14795 9.696309 9.868439 10.211545 -9.643032 22.023434 -2.966185 -22.440842 6.943367 1.1959097 -18.843662 -8.845446 -7.4038196 -15.958684 2.0272772 13.170575 27.635897 -4.265246 -19.14561 -2.0493498 0.24145658 -6.41367 9.343367 26.920467 7.0445347 3.5791075 3.9650009 2.825567 1.8854641 1.3137687 3.9514546 10.730767 -8.082832 -2.2060463 8.887323 -2.8558993 -2.819743 -4.233566 -1.7513878 15.596124 -2.4034214 3.3106365 5.413908 1.621611 8.814485 -7.759256 10.908394 0.96528727 -5.9696813 14.556936 -3.563772 -4.943602 20.27846 -8.63297 0.5146967 8.321503 6.294694 6.22061 -14.734059 6.600817 0.2711911 -22.7084 -1.6915994 -1.6535747 -3.1908805 -13.859331 13.948697 9.924357 11.160257 -8.243468 -0.058222547 -3.003642 21.453377 3.2908208 -5.936104 -9.063459 -12.890061 13.721149 -4.5611734 5.835324 -0.11024802 5.1368074 4.7513027 -3.4709039 5.689046 2.5671208 0.052062415 -10.906027 -3.565462 10.945943 -13.377551 -9.516179 -1.7084146 3.5166347 11.404027 -7.385891 -7.135599 1.5876702 10.302937 -8.187212 8.07189 -12.0047655 -13.936127 7.04139 -9.191319 -9.20599 10.013072 9.821545 19.515781 10.490802 -1.0315392 14.0136 2.0648456 14.673353 -23.502327 14.0075445 10.17568 -6.6824675 13.677012 1.0022525 -3.0664148 -20.225206 9.47193 14.350002 -2.964936 1.1475955 -2.7709064 24.734238 17.734545 -2.3060963 0.55348164 2.512932 7.8948183 9.579974 -28.669964 -17.260185 11.848109 -6.1056504 -8.186783 -12.510556 -1.1148176 -14.386178 8.34354 12.520213 -9.269443 -3.5446599 12.703705 18.013123 -10.970727 -12.9194355 10.525425 1.2053127 -5.2265215 -0.4599445 3.8766446 11.9826765 18.547897 -15.973112 -4.369909 -0.05262254 22.182835 -2.5796728 8.319915 -9.253361 0.15662046 10.292174 11.706639 -2.2454002 -0.6678247 -1.7716357 -1.0782877 -18.962534 -1.5149127 1.6257136 1.9712318 -20.494514 4.3319592 -3.1287055 0.1572119 11.6310835 13.152959 9.125497 -9.224396 17.4574 10.5351305 22.396765 -6.774702 11.066735 8.192865 9.798005 8.58719 2.0785255 8.249456 -2.1261852 -3.107628 9.9518385 -9.276348 10.917543 -2.182505 -0.8236035 6.2010303 4.8187146 -10.025319 12.009966 -3.653615 4.330361 -7.7938914 2.8149483 5.0381126 6.1205873 6.5363054 -10.300206 1.8959956 -9.553043 5.5599685 -4.330646 4.1145926 3.366362 13.735658 1.7805612 8.865919 2.8794775 -8.047051 1.1411672 -5.610698 -2.9323468 -9.848376 -12.7572365 -22.638214 -6.560546 3.927036 -4.4291577 -3.0768318 -8.003698 6.7008514 -6.209443 6.2897987 -10.027691 3.3488255 4.5521355 3.1519437 -1.3335408 2.5447145 1.785801 -0.042003423 9.728685 0.70716125 -3.4889007 -7.132038 -5.612685 -6.2221403 -11.946975 -2.1941466 -7.5293703 4.848864 14.886276 3.752516 10.95942 -6.7100286 -3.0851712 -6.8606124 -0.63595474 11.834291 -3.8385267 6.398285 -2.004018 13.803829 1.508632 -4.0983205 -20.802973 14.742581 -4.9188886 2.8553097 1.0158968 1.6359817 -9.442249 3.2670817 13.226649 13.506524 10.91453 0.5767085 8.764624 5.568414 -6.9586735 -10.397372 1.231737 2.7390635 6.269431 7.177959	Capsanthin 5,6-epoxide is a epoxycarotenol that is capsanthin in which the 5,6-double bond has been epoxidised. It has a role as a plant metabolite. It is a carotenone and an epoxycarotenol. It derives from a capsanthin.
70679134	2.786177 11.336783 4.6672144 -14.116811 2.3079736 -19.169136 -4.179299 8.430182 -4.8045926 6.6882596 9.476516 -17.624557 -2.678806 -0.7822399 -0.58399516 -6.9584394 -1.4594533 3.9933774 -27.0591 4.598796 -13.918794 -13.455965 -5.3929877 -24.09567 -10.522545 13.714422 4.0060787 17.012419 -9.290721 -11.109088 4.106278 -9.092239 -1.8172219 14.135103 20.563835 11.400849 -10.226949 24.559933 -5.3844037 12.594569 -7.819088 -14.822991 -2.7932 -2.69316 -18.685898 -0.54829216 -4.1759677 8.788898 -1.7568107 21.208239 15.035159 6.2701497 13.42535 8.761606 14.751257 -11.072799 2.7813427 3.7753353 0.06789684 -7.557677 -2.66313 -22.75576 5.3301587 23.158998 6.389021 1.260667 2.9466448 0.054625094 2.9320261 -8.1592455 0.28072715 1.5284837 -12.558708 10.702933 -4.6144905 -0.77980584 -9.974837 14.278958 2.0707054 5.7091136 -16.338703 -4.908923 -0.60146886 13.737634 6.470683 -3.8534272 10.170398 6.312003 25.10339 -11.154545 3.2206054 7.7005873 8.266739 -2.235459 1.101505 -1.3394045 3.7192087 2.8682551 5.614183 12.592602 13.474204 7.8066287 -13.858401 -2.9115748 -7.793504 8.8598 -0.7239194 6.7813425 6.209156 16.3543 -12.529175 7.924394 -12.578511 -4.0186195 8.723055 -6.7750616 -6.580749 10.302007 14.87942 20.625053 23.673187 9.090887 -16.508808 -0.64278543 9.240768 -33.38921 19.323515 23.819656 -5.5219336 12.524692 20.923923 -9.026202 -12.142517 12.767624 20.528076 -4.6344376 8.1349125 2.609896 29.318485 2.8372488 -15.125338 1.2624251 3.9556222 11.228417 27.910862 -29.794909 -11.722992 23.397917 -19.837038 1.8034962 8.634446 -0.3234318 -16.191153 8.70554 -8.030113 7.084281 15.639416 21.411554 31.339664 -3.4514468 -22.70541 5.350578 -11.352588 -14.611968 15.153653 1.8385708 22.886078 16.573257 -10.475219 11.129459 7.0818524 22.178349 0.2124731 -1.0153775 -6.524424 -2.2259104 29.076696 16.156301 -24.32392 -26.208878 -1.8390359 3.4099727 -13.317437 3.6112554 13.6217165 6.885713 -1.734996 -2.7665348 11.573958 16.661894 8.154191 24.01952 -4.2682934 -1.2380815 0.5086205 6.0397334 2.762821 12.060393 9.910433 2.6589572 -8.681766 -1.1648618 8.118079 10.994032 5.988894 -13.558579 0.207055 0.14014275 2.4519603 3.6568794 -3.377541 -3.4565465 3.9431152 -16.522192 -3.3291214 3.5846887 -12.10039 -1.8292 16.31122 -9.819727 -6.7489295 8.831903 -7.3925033 11.1144285 -31.74628 -0.33568835 -13.827848 2.2324355 -10.1668 17.017815 0.7883291 4.7020564 -8.303683 -6.6473355 2.8234487 -1.8237036 22.157843 0.38293192 -13.806006 -2.2394385 -4.2697754 -5.7708983 6.111461 -6.0674977 12.241031 8.529847 1.5891032 -8.247927 -8.629819 12.584222 11.927293 1.1635009 -3.8692005 9.025111 5.0358334 -2.7368493 11.008222 -17.311531 -13.872189 -3.0417697 0.82852775 -11.555112 -0.95048904 -6.7589765 10.116848 -0.75065553 7.267908 -6.9705153 17.320791 -7.3629117 -7.37242 -7.1678243 -0.9874052 3.8001735 10.567198 25.00942 -5.659394 -7.3822994 14.918441 -4.4419675 -9.194666 -1.407621 -4.710428 -0.7340534 21.513308 3.9819286 -2.4081671 -1.9954938 16.77921 11.847295 15.551097 2.5744305 18.856268 -4.4493747 5.753663 -18.643213 6.489167 -1.8378217 10.378774 9.133356	N-(2-hydroxyhenicosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
11686	-0.16831398 -0.444642 -0.8547566 0.11261831 -4.0600476 -1.7128328 1.5787859 0.9955068 -0.28863198 1.6791024 0.2982162 -0.68516546 0.6304748 -0.10766134 -0.16227466 -0.80464065 4.375589 -0.38858777 -3.5952873 1.4159384 -1.792451 -2.4694777 0.4889452 -3.8601074 -2.0755887 -1.083092 1.2709614 2.8219924 -1.8987985 -1.9819087 -0.9090934 0.44820666 2.4742591 4.762379 1.0247487 2.689797 1.4270524 0.7479535 0.35161757 2.9683137 -1.4692545 1.4218079 0.18700008 -1.6329664 -1.9086839 0.7126971 2.2658942 -0.55538106 -1.328901 1.6885716 1.9819032 0.6365107 1.1086459 1.6229676 2.2164595 4.000302 0.2884283 -0.26502734 0.5275382 -1.3744458 2.0679617 -2.5550823 1.6109186 3.1604018 -2.2104049 0.36438167 2.4424074 1.0267969 1.0308206 1.3649657 0.70750284 2.6137218 -3.306291 0.66867304 -0.15176357 -0.89942193 -2.106378 -0.0030312762 1.6581419 1.05459 -1.1511617 -0.9467531 -0.17522965 1.9297001 1.648041 -2.142353 -0.6071886 1.6120895 1.568967 0.114059314 -0.5971541 -1.4038148 0.7295253 2.8041608 -0.3730411 1.5391397 2.1169684 -0.085345775 -0.6163357 0.44261596 1.3414024 -0.25047335 -0.34552214 -0.9333778 -0.4409166 -0.6731244 -2.9039724 1.9970709 0.7289736 2.7428446 -0.86031103 -1.3072479 -2.8069248 -2.0152454 -1.4861152 -0.26117373 0.41159526 1.2281123 0.32345933 1.7762204 -1.0217569 -0.20806454 -0.089760974 -1.4332958 -1.4430267 -0.6064762 2.790093 2.745875 -1.1165699 2.8554 0.9963072 -0.3751402 -3.3987617 0.9320866 2.3022988 0.6760475 -0.062386885 1.5751247 4.8859267 0.64415294 -2.755887 -0.49121934 0.06741233 1.9195856 4.0276136 -5.3349547 -2.769642 1.888734 -1.1955738 1.360985 0.039208487 -2.6303535 -2.9736972 1.9766767 0.10758668 1.1523032 2.235011 1.345042 2.2738404 -0.695349 -1.9318808 0.81863916 -1.3109171 -1.024925 -2.0349731 -1.3025874 5.3344975 3.472927 -2.088421 -0.6335413 1.5789216 2.0858545 1.5753771 0.73436683 0.92129415 -1.4559864 4.4281626 4.0275197 -1.8099613 0.052448213 2.593164 -2.5252323 -2.6143906 0.94604635 0.94028866 0.38947427 -2.0975254 1.1684484 0.63196146 0.2092965 2.2239938 1.3246002 2.232602 -1.3207926 1.363545 1.60921 1.7847949 -0.7152034 0.70436925 -0.15690482 -2.4257333 -0.23164582 1.007099 1.7114496 -2.8077195 -0.093660936 0.9022522 -0.64498794 1.4392091 1.1154695 2.213571 1.4655695 0.111814536 0.3783661 3.5125222 1.1434641 -2.4579806 0.012454478 2.8969154 1.7539302 0.6560439 -0.0019941032 -1.8469 1.5306394 -3.7828703 -1.4653788 -0.6648095 2.2651782 -0.16138905 0.23312432 1.9902952 2.8510404 -1.4889418 0.16272157 0.23977032 1.0419196 0.27927923 0.38638937 -1.1925452 -1.2844056 0.83098173 0.9207819 -0.50778705 0.33205822 -0.22757636 -1.334053 0.36417246 -0.21066983 -2.4850132 -1.0419899 2.544722 2.5605195 0.6270712 1.5936106 -1.6815 -0.06471054 0.87982047 -1.1768084 1.0182241 -0.18663076 -0.5494145 -0.4947324 -1.3165724 -1.0641174 -0.8848808 -0.45710278 2.2144685 -0.5304887 1.2763636 -1.1531032 -0.39201736 0.51559466 1.5232071 2.2966897 1.8055829 -1.4115751 -3.0046618 0.42884764 -1.566441 -0.20438841 -3.1929057 0.466945 -1.1497338 -0.28377286 1.0818772 -1.6656072 -0.30714953 -0.32518712 1.6643007 1.2843535 4.2174153 -2.1535654 3.614082 -2.1885173 -1.2854035 -3.6809428 0.21804531 1.8624958 2.6609466 0.6061127	Dimethylmalonic acid is a dicarboxylic acid that is malonic acid in which both methylene hydrogens have been replaced by methyl groups. It has a role as a fatty acid synthesis inhibitor.
25203640	1.3915689 2.9278607 1.0554433 -1.8053534 0.20191443 -3.4655943 0.27932227 3.58984 -0.29641107 2.2796574 2.9448943 -1.9573846 -0.44470927 -0.41876745 -0.9366338 -2.7312381 0.21214949 -0.119723886 -3.4828415 2.641428 -4.343835 -4.01302 -4.3878126 -2.792238 -2.0223088 2.49768 1.5671196 2.0452452 -1.588384 -2.8376782 -1.8437659 -2.1489193 1.0653559 2.3449664 2.0530655 1.9474971 0.8569219 3.5602844 -0.6676279 3.1545444 -3.1632185 -0.79591674 -0.4889914 -0.5255593 -3.303219 1.9945731 1.787444 -1.0359279 -1.6782221 -0.022026174 3.9490402 -0.26193368 2.1725419 2.636354 2.974712 -0.879833 1.7636127 -0.6092523 -2.5785081 -1.4931496 1.3660505 -0.9919033 1.8867592 1.4923828 0.09161106 0.73239005 1.2590847 0.29278362 1.3673608 -0.66258883 1.7225266 1.8306402 -4.045139 0.36619997 -1.267924 -0.37892473 -2.3348017 -0.25298405 0.34453857 0.91077673 -1.4727359 -3.691149 -1.8845075 -0.22710441 -0.18412638 -1.1298509 0.9852683 2.7628806 1.4172573 0.23935185 -1.1414795 0.72609556 0.4256526 0.5795696 -1.9379371 1.0596677 2.8962665 -1.379068 0.9251375 0.5091307 2.8258672 1.2022476 -3.1651795 -1.6723776 -2.270401 -1.3481919 -0.33117524 -0.97421277 2.0914395 2.7070444 -3.2270591 -1.2084485 -1.5311173 0.44899204 2.8215349 -0.12754852 0.5817971 -1.7769146 0.7040064 1.8743492 3.8522942 -0.7712143 -4.664678 -0.34593004 0.22447145 -2.7933733 3.2956622 3.0761342 -0.0988075 2.5347023 2.621182 0.07964724 -2.1751306 1.7083907 3.5417702 -0.07767589 2.511575 -0.68221986 5.8771 1.2560418 0.06770936 -0.530049 0.23427567 3.2003922 3.6847034 -4.0968637 -0.20763732 4.3797703 -2.1075938 1.030758 2.561794 0.929786 -3.8491642 -1.3781675 -0.13865595 1.362074 4.3770914 2.730488 2.609935 -0.46295345 -3.4401453 1.2788155 -3.2960396 -2.0580451 1.7874175 -3.7800105 3.137566 1.1807438 -3.1237104 0.37020582 0.5511327 1.5871499 2.0656905 -0.56713223 -0.067593634 -1.2295007 4.4533954 2.8257015 0.6065277 -2.364717 1.3849657 -0.2662523 -2.0136232 0.28428537 1.5495232 0.25287494 0.25948256 0.036664203 1.3744527 1.2217447 2.8709579 4.07526 0.48151535 -0.36884102 -3.3831267 1.5391186 1.8873832 0.7801936 -1.0918869 -1.7340121 -4.2487783 -1.7700855 2.8429065 3.7177217 0.47461572 0.1674011 0.5900438 1.8612332 2.5301256 3.0795043 -0.39375678 0.29427606 -0.5644562 -0.7792378 0.5966639 -0.8030942 -2.597358 -0.33727565 2.5892935 0.7948265 -0.8905773 0.07898157 -1.8693602 2.633432 -2.395294 -1.9956691 0.30086717 0.461765 -2.3721654 -0.4830233 -1.4287226 1.2510718 -2.405351 -0.15681759 0.75111675 -0.32232073 2.942762 -1.7254642 -0.022556543 0.23631169 2.3589182 -0.058421075 -1.1561271 -1.32086 3.27122 -1.2718844 -0.1756335 0.94441617 -0.06095642 0.4056391 3.3739598 0.9917184 0.21161672 1.177938 -0.799078 0.10122272 1.7395792 -2.9118915 0.04740698 -0.8110081 1.6982177 -2.1580126 0.7418463 -0.50008345 1.0254918 0.3016848 1.0076056 0.01793538 2.2123978 -1.7377053 -0.64327735 2.3587325 4.0462103 0.20249917 3.262284 1.0619309 0.8766712 -2.6735704 -1.2064916 0.7131699 0.016921565 -2.0644736 -2.231996 -1.6896598 3.222845 -1.9149113 1.1418562 -0.72317404 1.1135468 -1.1999843 4.7379 -0.93232214 1.9912214 -1.7447478 -0.16047107 -2.6575441 -1.5105357 1.4761517 3.4265208 1.9255395	Glyphosate(2-) is an organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups of glyphosate. It is a conjugate base of a glyphosate and a glyphosate(1-).
7311726	0.38733238 0.79197586 1.1358591 -1.3751113 -1.1140733 -1.2906535 -1.0042408 0.92374974 -0.67781067 1.2683402 1.3886433 -0.6822034 0.5468056 -0.24407294 -0.26103014 -1.1438327 -0.5218251 -0.078452125 -1.3397261 0.9292532 -2.118957 -1.8040895 -2.3057845 -1.8192904 -0.95455164 1.5420966 0.42280233 1.525982 -0.65432966 -1.8339427 -0.4442156 -2.6937482 0.15124889 1.0724812 1.211816 0.74030507 0.56634027 1.9249701 -0.48828545 2.179585 -1.7546775 -1.5080452 -0.012341175 -0.15845987 -0.43943614 0.5198474 1.0149539 -0.47533116 -0.6838239 0.76501024 2.1698158 -0.40031555 1.9752064 1.2236676 1.9147699 -0.0039513707 1.0774403 -0.002450481 -0.93979776 0.06817771 0.09557399 -0.88633823 0.40437746 1.054837 0.30147713 0.58590543 0.62317246 -1.1073093 0.6358003 0.2123771 0.76853466 0.9205689 -1.7799103 -0.80188054 -1.5607231 -0.44888178 -0.5283474 -0.80946106 0.1659782 1.170945 -0.6936447 -0.93144035 -0.3759299 0.2669739 0.1554992 -1.402231 0.10432975 1.1666296 0.39098507 1.6004055 -0.78478473 0.31996673 -0.0196696 0.20788683 -0.4327584 1.5744345 0.24712065 0.25360218 0.025873989 -0.5218097 1.7829536 -0.724216 -1.3560687 -1.1795579 -1.676152 -0.34380382 -0.51225483 -0.36635378 0.45368502 0.6093495 -0.15603301 -1.2045997 -1.3357785 0.53095686 1.6133592 0.053640887 1.2556932 -0.4477695 0.5835987 0.32341665 2.0866854 -0.59529084 -0.7735601 -0.116371006 -0.23940963 -1.9154682 1.4884939 1.2766889 0.31297436 0.33699077 1.6086559 -0.4847958 -1.5880021 0.6010531 0.69675153 0.89791006 0.57573694 -0.20554037 3.435119 -0.57918775 -1.058747 -0.12766445 -0.018330112 1.3777813 1.3035641 -2.8263624 0.5383273 0.94494724 -0.66324896 0.97960347 -0.22984892 0.0807385 -2.8844292 -0.627007 0.72583663 0.120117225 2.5202286 0.6273556 0.8955186 0.67889273 -2.0559914 1.0003552 -0.4347571 -2.0520306 0.6945666 -1.6553434 0.8788985 1.440202 -1.3040532 0.5417617 0.051730305 1.1013176 0.3754275 0.26019505 0.044749364 -0.6899373 1.3951899 1.9633825 -0.7613213 -3.0757968 1.5879381 -0.20978609 -0.53900355 0.1670923 0.58646506 -1.0382311 -1.2895496 1.2324286 0.91866493 1.5050058 1.5280685 2.7386851 -0.78727496 0.64844286 -1.5212753 0.3724412 0.5956113 0.47677258 0.57548815 -0.51164204 -1.5559595 -0.5249184 1.727751 2.264244 -1.3640827 -0.92497754 0.36225793 1.338079 0.89010787 1.4470828 -0.5043453 -0.14249074 -0.081150666 -0.8826541 0.6910315 -0.52050287 -1.8132381 -0.31420028 1.1687964 0.26564232 0.9046366 -0.34712327 -1.2509906 1.3047029 -2.4436235 -0.8124275 0.46573865 0.50411016 -1.2110271 0.53980416 -0.51495904 0.5743588 -0.8211524 -0.3489722 1.96094 -0.6021734 1.6029212 -0.5670177 -0.0084272325 1.1652346 1.38092 0.3351727 -0.041296065 -0.7764011 1.7212799 -1.0939525 -0.4273698 1.4128898 -1.3774838 0.04745078 1.5266356 1.358208 0.7062329 1.3360357 -0.4203257 -0.84055626 1.1017663 -1.8176355 0.4477981 -0.38427955 1.4264684 -0.35657516 0.09007622 -1.8143463 -0.25975293 0.94268215 -0.0033789119 -0.13094686 2.0425668 -0.19343045 0.038561285 -0.13524278 1.5646753 2.08702 1.8698822 -1.355282 1.3740379 -0.06814964 -1.6156541 -0.26861277 -1.040559 -0.9713991 -1.7924882 -0.66816604 2.74264 -0.88705087 0.115072474 0.19926773 0.90348965 -0.015127659 3.6588953 0.38052225 1.5102432 -2.5826163 -0.8285359 -1.9749795 -1.2778484 0.33235538 2.6032956 0.3551199	Sarcosine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of sarcosine; major species at pH 7.3. It is a tautomer of a sarcosine.
24779336	7.053518 9.43205 4.74396 -14.711129 10.085246 -10.201839 -4.858439 13.10137 -10.911017 6.921395 15.179844 -18.363285 2.5886528 -3.024057 -3.348144 -10.419402 -6.2843194 12.758359 -23.205263 -1.136666 -12.818812 -9.743164 -0.3780563 -27.341684 -8.663931 18.54654 -1.4693416 20.95423 -13.855174 -13.191093 1.7284153 -10.943477 -3.3565376 12.05556 16.051958 13.586164 -11.565432 35.67525 -5.2492757 14.2740555 -8.001281 -20.075891 -4.0734906 -7.160059 -24.314428 0.24991511 -2.0378487 4.4198914 -0.51876116 11.213956 18.442976 5.52337 14.441356 9.036548 13.710181 -18.774965 3.4270208 -4.3340116 -1.5015981 -9.0921335 -3.7588494 -24.607197 4.4632607 27.890339 14.273143 2.4617016 -1.3172626 -5.509589 9.710134 -5.566951 -2.047259 -3.052391 -10.74431 15.723403 -3.2944348 3.7043793 -5.873877 13.269232 2.932597 5.3961163 -14.610043 -3.7140913 0.19264977 13.114213 3.100264 -0.5592594 11.534475 9.051615 29.336908 -12.055055 3.0406835 14.470555 14.566755 -4.9345326 -1.722593 -1.0652977 7.9389925 -1.7845273 15.184438 18.894049 13.926305 12.333558 -9.155564 -0.9774748 -23.691586 10.67811 6.0541534 -1.287238 10.007646 25.08506 -13.627288 11.816579 -20.510855 -2.7619376 7.8395467 3.7887836 -4.096066 6.721275 13.482035 20.06435 28.544613 7.1762743 -19.989967 -0.6226522 9.057996 -40.12111 20.787525 26.821041 4.779759 17.13679 26.106031 -18.006674 -10.004819 11.19726 16.00783 -2.4926457 12.654606 7.1944275 31.119026 -0.34091902 -16.416237 3.9213204 0.5125233 9.682768 28.028349 -33.394623 -8.865668 28.725454 -19.921986 3.2935407 10.385776 1.431546 -17.345219 5.033632 -14.168468 11.588128 12.600503 26.355455 34.976242 -1.5464292 -20.41309 6.9742603 -16.603397 -17.249685 20.131346 1.2011675 12.726152 22.708752 -11.31842 18.377085 14.778155 22.921494 -2.5756044 1.802412 -5.7078395 -3.0418751 35.69898 10.353721 -26.367924 -30.240862 2.5700285 4.956268 -11.07665 -2.4907243 16.230003 10.782137 -6.2567563 3.4142165 11.053654 19.091408 8.138101 31.450344 -6.795705 -2.1562023 -2.160511 1.3599056 0.14145944 15.960202 9.917235 4.320281 -19.081177 -3.5587995 7.791275 7.819637 7.7972026 -14.720852 1.3804154 0.041622907 0.7459857 4.0288315 -12.172959 -4.6176515 9.693903 -20.14768 -3.5643363 -0.11043808 -14.890307 0.8543037 23.018475 -7.3888674 -7.9877586 12.7120695 -12.260244 8.552287 -40.49539 1.1178365 -12.274656 -1.0356596 -11.93095 15.638649 2.5942473 7.6066856 -13.128209 -12.434261 3.645753 1.6367484 27.562786 0.5159315 -11.107114 3.4689674 -0.801137 -5.7581277 9.092059 -8.302165 9.5162525 7.4632316 6.169055 -5.136878 -6.7321863 16.430807 10.108852 0.13709238 0.38489527 2.6445544 2.71562 -4.685873 11.263598 -19.004625 -15.094208 -10.62275 5.583327 -12.32999 -0.08076143 -12.493891 19.176037 -1.8002224 0.6411575 -15.934843 16.454947 -7.6683936 -12.984956 -7.334831 6.9598727 3.6577172 5.556584 26.81434 -9.2009115 -14.565517 16.626057 -9.763445 -7.4262495 -6.90294 -10.550058 -5.9132175 19.731213 8.36649 6.59274 -3.70521 12.335727 10.042325 19.429058 7.804366 13.82933 -2.4042995 12.637059 -17.937151 7.455872 3.1658614 9.927288 13.782502	1-octadecyl-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-40:0 in which the acyl groups specified at positions 1 and 2 are octadecyl and docosanoyl respectively. It is a phosphatidylcholine O-40:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a docosanoic acid.
9884534	-3.072413 8.607995 4.6018186 -3.558047 -2.536966 -15.359206 -1.779001 0.2808242 4.454828 1.8629285 2.556357 -7.193467 -7.004597 5.825366 1.4057863 -0.2891566 1.5330561 -5.2447824 -18.966915 8.29869 -7.0344615 -10.121093 -6.1063447 -5.632857 -5.9957204 3.08533 2.1495094 4.75714 0.27507132 -6.68942 2.843761 -4.3521304 -0.6792141 6.5353312 12.355244 2.8714743 -4.3811264 7.8594837 -1.5281141 1.1921136 -7.5167317 -0.49244803 -2.7195678 -1.1836817 -3.5991025 0.72773397 -0.5678729 6.5965223 -1.4855716 14.883979 6.470712 -0.13440324 6.0341077 0.68778944 8.560322 0.0384423 1.2447863 6.892527 -2.9633172 -3.3511775 0.74911606 -7.9062524 4.8130226 6.4327154 -3.830741 -0.30572593 4.8801217 2.0979674 -2.53573 -3.537893 0.6595293 6.258188 -5.3434997 2.451703 -2.6501992 -2.5465415 -8.974493 7.666859 -0.6906166 2.9361353 -6.6205015 -5.1550994 -1.855745 2.9114327 4.4517612 -3.9818916 7.6217523 4.3039365 9.499289 -1.4621596 -0.6814923 -4.14747 -0.752598 1.5505383 1.7903322 1.4383409 2.6647696 4.1180625 -2.1675072 -0.81067246 7.2652793 0.35826176 -8.657516 -3.8193107 4.3622603 -0.8032454 -3.1556501 6.6906857 0.7658694 1.34793 -4.632248 -0.84902215 -0.19972636 -2.642505 9.408937 -6.299386 -5.4052043 4.5067353 6.406903 6.2693324 6.330762 4.2604527 -10.541217 -1.0239176 2.6590004 -10.428364 10.06393 9.243521 -8.546407 4.2181706 1.8784618 4.420183 -7.538213 8.7322235 14.545188 0.5413876 0.9934222 -1.7343259 14.178887 5.6169615 -7.2965317 -0.28881902 3.0272534 4.5536 16.090353 -8.206078 -4.2891684 10.035591 -7.576246 2.1362429 5.6592145 2.0763912 -10.472955 3.7569935 1.1581769 4.36292 11.184499 7.7538004 13.534907 -3.9060943 -10.754893 0.3249239 -4.557067 -3.514685 3.9671564 -0.27237245 19.010498 2.337624 -4.0143127 3.8528461 3.6102812 9.3571205 5.175393 -3.590424 -4.1390705 1.6215229 11.968589 10.769318 -4.2532873 -5.8698444 -6.988998 -0.6284832 -8.504152 2.811708 2.8250782 -1.8637605 3.477797 -3.8241868 4.6246524 1.822106 5.5912356 5.8863873 0.7912234 1.5940765 1.4910748 5.33006 2.5325322 2.4940913 1.001138 -0.29283115 1.3706658 1.9931031 5.3320966 7.321625 6.06516 -1.3328557 -3.4601393 -0.029441416 1.0915805 3.9846075 4.9414773 -2.235922 -4.6160297 -0.7707199 -4.397511 6.0814795 -3.1330965 1.6359713 6.2781825 -5.530035 -2.1706765 -0.70695364 0.86631024 7.492876 -5.645208 -5.0061216 -6.597892 3.5127208 -0.58346814 5.136068 1.5687888 2.171326 0.12071206 1.9883398 1.1111376 -3.4653158 6.987329 1.1943214 -10.400425 -4.2824035 -2.3567874 -2.480228 0.4516136 -2.8381639 10.052598 3.0852463 -2.9344056 -4.502346 -2.5950925 1.1843787 4.775815 3.336419 -2.5353541 5.30924 4.916021 1.2810183 1.4137824 -8.64378 -4.4929886 4.3907123 -2.3293123 -4.6682353 2.4361155 -0.2580288 1.7934849 -0.9025709 5.722377 1.6804687 7.401134 -3.835893 1.8362323 -0.096651435 -4.192497 -0.9989494 12.727481 13.066736 -1.4126104 -6.4550767 3.8100321 3.1718984 -0.0753013 -0.53138334 1.2568305 0.88783926 10.6373205 -4.3849607 -4.968832 -0.9188831 9.648963 3.5930448 3.7386284 -3.5828135 13.3604 -6.6177783 1.1306908 -11.78038 -3.8321054 -1.6920005 6.115168 3.8161871	Beta-D-Galp-(1->3)-D-Gal-OH is a glycosyl alditol resulting from the formal condensation of beta-D-galactopyranose with the hydroxy group at position 3 of galactitol. It is a beta-D-galactoside and a glycosyl alditol. It derives from a galactitol.
57398931	9.087238 3.643558 0.09506406 -3.2236822 -8.054815 -4.1934867 -4.08591 -1.1748178 4.6490703 12.442513 12.256244 -7.333228 -3.578484 14.775906 4.4431915 -0.8168116 22.617498 -4.367053 -13.638685 4.8330464 -4.5102453 -15.665048 -8.108313 -0.25020072 -13.433225 1.4641494 0.8007505 22.222397 -0.8914774 -8.016021 3.4889653 4.725339 -1.9044985 10.007347 15.30214 -0.40700144 0.5668212 5.992426 -5.7904677 -0.5164102 -8.029663 6.756626 17.641762 -6.712727 -3.730271 -2.4985213 3.8152046 -0.9132624 -1.1867683 7.8786206 7.922403 -8.124319 8.765113 -0.6531923 5.1032767 14.525131 -1.9867955 9.847633 -2.7500403 -2.2507403 11.779243 -11.299371 -2.020691 18.786789 -6.5846763 -4.986969 5.5999146 4.563174 5.209539 -5.612902 -10.36272 3.406958 -12.495741 0.9560111 6.624446 -5.2091684 -3.2602766 13.214628 5.6354027 5.086209 -5.2187386 -0.40564013 -1.4771723 11.578258 3.43895 -8.569691 6.3091054 -6.469276 15.042781 -4.466188 5.93073 -3.4479365 -4.7524886 4.547389 -1.465008 7.3384576 2.125136 7.6506124 -4.7083387 -4.276089 2.9807189 -12.833354 -7.277362 3.2901819 7.883037 8.458385 -11.366644 -11.730671 -4.4728055 14.201041 -12.918316 6.266879 4.4307046 -3.263335 8.968248 -8.327187 -0.42588133 -0.9450966 7.842599 11.816162 3.0487268 5.5861144 -2.9324296 -3.725903 10.141803 -17.256039 13.937978 4.723684 -5.424098 13.709661 1.6018163 0.9867793 -13.391192 4.810968 10.982537 5.9271836 5.6480412 6.102764 14.038584 10.782115 -11.210875 -1.1371264 1.604141 6.2224817 4.285737 -11.399694 -10.292741 9.074345 -8.212012 -0.6153704 -6.7888722 -3.4524333 -9.951104 5.7141976 7.625079 -1.4091004 4.901857 7.17705 13.041777 -6.8085265 -8.27062 4.08223 -8.412018 -6.1986666 -18.718096 1.8833686 15.592999 6.3123317 -10.756259 -5.9645095 4.39353 11.4227295 0.46107394 3.5090797 -4.4899673 -6.283585 -1.2188196 12.785133 -3.9672508 3.3819582 -4.2785196 5.4186425 -10.155283 0.9740583 5.5258546 -0.6895116 -6.642807 0.80170715 2.9438171 2.8610682 9.992344 6.251896 6.141084 -8.882261 10.04829 2.9763093 8.738152 -3.4803622 2.3839717 6.835147 4.3707085 3.8156204 6.8434463 11.306039 3.1318922 6.5959797 6.975605 0.7040741 4.626045 8.390442 1.7431637 -1.5965724 -10.25173 -9.765371 2.5730762 4.8727174 0.3738799 -3.0007417 2.7931166 4.8533893 8.146173 -7.8328156 -6.927421 -0.29322174 1.0587614 -12.501879 -5.715826 4.471009 2.9973314 10.229795 -0.12988986 1.9401951 4.379259 -2.2901738 1.2021873 5.0396037 6.5818334 0.027305719 -4.545517 -13.630244 -7.0130906 3.050292 -5.7203326 2.3126557 -7.987275 -0.9290812 -2.0268652 7.880887 -6.3205967 -7.405171 1.693596 3.9127645 -3.183429 2.3776298 -0.40663522 12.780667 5.1291685 -6.441438 2.8282123 2.5555441 -11.108481 5.122102 -7.2534275 -1.7921405 -5.683165 -6.7217164 2.3979695 -1.0581318 8.453943 -3.4263964 -0.031220183 -4.9198017 -3.9445293 12.11446 11.12508 -1.6464833 -6.019382 0.993304 -3.2898178 -7.4520125 -15.072779 -4.6592712 -1.0022117 0.1527762 -1.6765479 -8.952819 -16.463854 -2.8286846 14.558014 7.1829314 8.092296 -3.034824 20.774824 2.9612694 -6.8336334 -19.807241 1.6348027 -1.3876189 3.083485 7.7728453	3beta-acetoxy-15alpha,22-dihydroxyhopane is a hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 15 and 22 (the 3beta,15alpha-stereoisomer). It has been isolated from Aschersonia species and Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a diol, an acetate ester and a pentacyclic triterpenoid.
193686	0.56619155 3.9420502 -3.075377 0.9658345 -4.130716 -5.0114427 -6.212614 -2.9766164 -0.23112792 4.2615714 6.7265697 -6.0075307 -0.57778335 12.892173 5.960762 1.4860983 7.0565257 0.8497454 -8.23898 6.9291983 -4.773263 -4.847204 -0.95096624 -2.2550874 -1.281047 1.6249106 -2.4436855 9.149416 0.43050823 -1.4683031 1.7576685 -1.8947508 4.041148 5.7698 3.2817748 1.188894 -1.0048401 2.6027582 -0.2046488 -3.5552044 -0.7308302 3.5852602 2.7183948 -7.9021835 4.004925 -5.839299 3.981033 -5.568416 0.12935902 4.0946474 5.4366875 -4.2318196 4.994891 3.2511353 -0.4318132 4.548788 -2.4321048 -0.96737677 -4.4975452 -2.3945887 1.936433 -1.5242151 -4.9518933 4.615746 0.5155285 -4.727197 1.761719 3.4881935 0.029877037 0.64451706 -0.7138927 1.9774566 -2.400889 -1.1953641 2.4728632 -3.9230473 -3.847775 9.86533 7.5669713 7.013546 0.009525076 -4.8053794 -1.3456922 3.6173456 3.884841 -4.3487887 -0.95415354 -5.2196455 11.502877 -4.15187 0.882191 -2.8169115 -0.6260818 -0.9106654 0.9954458 5.897021 -0.67152005 0.16258566 -3.632236 -2.5682664 -0.48325574 -9.44761 -6.380963 -2.5437295 6.001058 2.2745423 -0.6313419 -7.9292674 -0.9038041 5.2141767 -5.34762 -2.3038566 -2.1902301 0.54081833 8.008438 -2.5428853 1.9513212 -0.7297554 3.2494676 3.3142755 3.5596766 -0.12506174 -4.6911316 -0.83692086 9.712086 -9.335566 7.637895 4.0576496 -4.8508153 5.964301 4.7135262 1.1195946 -9.79804 2.1381724 10.071474 4.5688705 2.7470877 1.1008381 1.9554406 6.9569283 -4.169786 -2.3570588 -1.2993257 4.7743325 5.606575 -4.0959573 -3.6845698 0.5215167 -2.4236953 1.7355679 2.4923165 -3.0953705 -10.3592005 1.4153497 -3.2718172 0.5864548 6.212162 0.2596671 1.3192772 -5.4632263 -3.489819 0.1957168 -5.053237 -2.0507548 4.7618484 -4.7142124 7.28421 5.0434403 -5.9037175 -2.8281062 -0.49011767 3.094555 4.2441382 -2.0855198 3.6148071 -2.8407364 0.8506935 3.7366128 -2.9733584 3.4611073 3.2682283 2.8249495 -5.9116144 -3.8150368 5.8799872 -3.1292653 -7.234084 5.0532084 0.6108141 2.3695824 3.2502608 0.24593717 2.9957433 -1.6598114 -3.139204 0.18616566 5.7611885 -1.9545763 0.030367255 0.38056326 3.5385356 -5.1840415 2.909967 2.1986165 1.966633 3.0041106 -0.1863322 -1.8633657 1.0874653 3.817486 -2.594873 5.7704477 0.36722386 -1.9622922 6.4368296 0.19620258 -1.0107455 2.0320022 -2.000121 -0.79315484 6.5434966 -9.161733 -3.281962 -1.4801042 -5.2173095 -4.6028314 5.0620027 -3.044849 1.7264651 -1.9113646 3.2409096 8.498703 3.819299 -4.5963273 -0.278135 1.9710281 -0.49199554 0.98906493 -0.805064 -5.4443026 -0.7487141 -5.5150123 -5.186639 1.5284952 -3.9675262 -2.4559608 3.4995778 1.4163057 -3.351175 -2.059863 0.48643544 4.5324326 4.4932017 1.4208546 -2.17907 1.2558551 3.510917 -4.723307 2.5853734 -4.1172395 -5.416349 -1.7330775 -5.4094257 3.9897857 -8.4099045 -2.9493203 -1.6023755 -1.8458412 1.1973712 3.4465854 2.3835738 -2.40399 -2.7062993 7.1507473 8.676518 -4.8533416 3.017617 3.9992888 0.44265124 -3.897774 -9.6984825 -5.999057 -7.651967 7.0811667 5.278753 -5.2161837 -0.5004262 1.7887828 4.8784347 0.121609926 -0.8961942 -1.2870197 9.386575 -1.9334388 0.7927098 -4.2352266 3.3252888 -2.9382215 -0.2803951 6.4870195	Stepharine is an isoquinoline alkaloid with formula C18H19NO3 that is isolated from several species of Stephania. It has a role as a plant metabolite. It is an aromatic ether, a secondary amino compound, an azaspiro compound, an enone, an isoquinoline alkaloid and an organic heterotetracyclic compound.
5460800	0.9140833 1.9316795 2.0026429 -3.3345728 -2.4593005 -6.435866 -0.4400711 2.1170323 -1.1583999 1.7145467 3.3292165 -3.466844 -0.08622957 -1.9078333 -2.3342893 -2.2117271 -3.3507075 0.021949045 -3.0827506 0.922552 -6.038891 -5.0959673 -3.3509035 -4.176829 -1.4601388 2.0943718 2.5742195 1.1152186 -0.7026331 -3.144 -1.0652001 -5.4130282 -0.570009 1.7270675 2.484283 1.1500046 -0.05236487 1.8953092 0.1271861 5.7542186 -2.4227486 -3.5099096 -0.0764488 0.1845634 -2.3861842 1.8332684 0.07928717 0.9298058 -2.7970605 2.482686 5.667467 0.5608825 1.9724423 2.520347 2.551734 0.011802129 2.397452 -0.22560729 -1.7512889 0.3326833 0.40680915 -1.5545295 1.293022 1.3180971 -1.718656 1.9558338 2.6190715 -0.31980175 1.0787927 -0.7103363 1.4382033 2.801372 -2.691132 -1.2779543 -3.4672117 -0.48005116 -2.4123068 -1.0565013 -0.3922879 2.9335258 -2.7271316 -3.2225425 -0.7046862 0.58129126 1.7835908 -2.9904394 0.539123 4.1122203 -0.08474265 2.6338267 -0.4454196 0.57286644 -1.459659 0.5864545 -2.7552207 2.3136742 0.6269849 -0.47993886 -2.9752991 -0.08882433 2.1547012 0.1725391 -2.6631236 -3.0955317 -1.1859316 -1.7094461 -1.1155318 -0.42856926 -0.4790798 1.0166208 -1.3241677 -2.6508958 -1.652347 1.2951314 3.135889 -0.56291103 1.4024876 0.16287862 3.1646037 1.5364802 3.4504385 -0.9321432 -3.3849714 -1.4446542 0.025201023 -2.5499132 3.8416834 5.4212427 0.06306063 -1.029226 4.1156554 0.39090458 -3.2958539 1.4944092 2.4815369 0.8870057 0.66274124 -1.5585318 5.5790687 -1.3315809 -0.61571175 -0.69211936 0.94975454 4.6431246 4.67938 -3.684915 1.225212 2.0903273 -0.009349778 0.63768184 -0.42192733 1.4648702 -4.6180162 -1.1017892 1.7987291 0.08081975 4.0878634 1.6111045 1.7278913 0.5940446 -3.9706776 2.1306193 -0.0765688 -3.942236 1.042907 -4.604842 3.9284184 0.71016985 -3.3203495 2.2761073 -0.5022619 3.806159 0.5824897 -0.9773247 0.50751054 -1.3677757 4.709763 3.1668527 -1.4582022 -6.4813995 4.016261 0.4665092 -3.4967299 1.1942861 1.1804458 -1.1555262 -2.9068277 0.96751237 2.4130898 3.459614 3.9138925 5.9120502 0.19007172 -1.4805163 -3.696671 1.3032266 0.73279953 1.5785408 0.39588085 -0.93467814 -3.485768 0.38561615 1.1047926 2.3424432 -0.058412038 -0.76940256 1.9111197 0.6837504 2.458826 2.5451481 0.1882042 -1.292352 -0.6330892 0.3167814 1.3609196 0.5989487 -3.8064277 -1.8662035 1.5097184 0.21475185 0.43362516 2.1651492 -1.5741959 1.5454712 -5.280907 -1.0258319 -0.9477872 0.38474292 -3.1423326 3.0075235 -0.56405103 3.2168434 -2.0592515 -1.064081 3.3957322 -1.5107002 2.7813432 -0.9604502 -0.6671591 0.533876 2.4789093 0.75010896 -0.98469377 -1.5520935 2.8197532 -2.064901 -1.6580602 1.923063 -3.1191232 1.5213282 3.3637576 2.2924166 -0.66343987 3.2053444 -1.6816858 -0.27160943 2.6266603 -4.179928 2.061173 -0.0056135207 1.6306906 -2.2058353 1.3861004 -0.98482937 0.291113 1.9407302 1.7953293 0.60037524 4.9213653 -1.5424849 -0.47278482 0.8507675 1.666946 3.3523955 4.396555 0.040928125 1.7259912 -0.6072824 -2.5783744 -1.6430626 -1.835747 -0.35340452 -3.0145082 -0.33784172 4.4432755 -0.35744977 -0.45986745 0.4400534 2.3381252 0.11269706 6.571175 1.298203 2.6481526 -3.5957403 -1.1342659 -3.2830825 -1.1974938 -0.0626827 4.3727326 0.929885	4-hydroxy-L-glutamate(1-) is an L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the amino group of 4-hydroxy-L-glutamic acid It derives from a L-glutamate(1-). It is a conjugate base of a 4-hydroxy-L-glutamic acid. It is a conjugate acid of a 4-hydroxy-L-glutamate(2-).
86289160	4.6214566 8.173306 2.1471364 -6.9780245 -2.2151031 -5.711131 -6.9651055 1.4049278 -12.026248 8.5204935 14.796256 -7.0354414 5.056657 1.0006022 1.3312767 -4.726886 4.7851725 7.3361645 -11.942739 2.1276023 -1.5772696 -1.3687347 0.79585147 -10.738759 -5.566657 7.209997 2.2920783 12.58593 -5.1341343 -6.7902565 -0.45926344 -7.7377253 -4.2964873 4.88721 14.95531 8.057059 -0.76071095 11.715369 -0.39760295 7.9193516 1.8755547 -12.011187 -1.9858595 -1.4714099 -9.685242 3.4823709 -0.62793446 1.8738241 -3.7669854 4.7594404 10.439606 6.649449 9.020465 7.601641 3.474258 -6.773495 -1.3595015 0.26456046 0.27531946 -4.4755764 0.48975408 -10.959463 -1.8342694 13.685133 4.5915413 1.1044785 2.120005 -0.5772358 5.7144465 -11.937789 4.876525 -2.8856976 -4.4208617 1.479713 -1.7711658 3.7316957 -2.7398431 8.915045 4.453724 2.2417746 -4.3318477 0.2700739 2.851504 12.086742 2.8253992 -0.34784654 -1.9610085 0.1100704 11.184321 -9.673093 2.5692966 4.953475 9.332628 -3.6077824 -3.1753402 -1.172105 -0.8058937 1.3414911 2.3722782 5.4224195 5.254132 1.4150267 -6.144002 -1.0286715 -10.3847475 7.1171527 -0.088034555 0.7481728 5.913383 8.690689 -5.4740705 2.526612 -12.881431 -5.5851436 -0.7949086 2.7649534 -7.9481583 8.072671 7.775687 10.313813 16.978233 0.058394976 3.3252769 0.80582315 10.510377 -21.45574 10.192346 15.390728 -4.8601894 11.831811 11.7695875 -10.21963 -4.910483 2.605681 8.883845 -4.6003227 5.4527454 -0.19492693 13.403641 4.151369 -3.56466 0.26849073 3.764023 5.6748896 10.204087 -17.154621 -4.284304 11.764725 -8.553673 -1.3063072 -0.91786677 -2.2701178 -11.5549135 2.0401452 -3.538709 2.0322127 0.3697936 9.789796 16.093363 -3.2014496 -12.443851 7.06568 -1.8884649 -6.315124 11.426456 1.0506648 1.6055148 12.310045 -4.0074263 7.1022425 0.276728 7.8741283 -0.87581575 4.429369 0.19239488 2.3318052 13.174103 3.0289712 -7.885715 -6.709999 1.1631409 3.8500795 -4.564981 0.03181418 8.623882 2.120845 -4.925453 -1.3201132 5.2235174 9.012206 2.385439 12.75951 0.29310212 -1.501557 1.8561397 6.5926304 6.7252426 5.466808 7.0368996 2.9468904 -1.4003869 2.0022414 2.9111338 0.42301714 4.020486 -7.092284 1.2607691 -5.380664 3.0925403 -2.90859 -5.384128 2.7972963 8.974857 -11.304811 4.936908 -4.934808 0.36750397 -8.792903 6.6353354 -4.777977 -4.4957 10.9608755 -7.523899 4.2027564 -19.52206 5.716272 -8.688564 -2.7737565 -6.609186 6.2775917 5.2895885 1.7931284 -1.9411229 -6.5440044 3.693357 0.72323877 12.555599 -3.5458398 -8.626588 -5.8039875 -2.3578913 -2.1447427 2.1062222 -2.9977875 -0.13861254 5.5629516 -1.7835207 1.078454 -4.924993 14.378951 10.605811 1.8340366 -1.9247565 2.4078944 5.0979986 -6.2125893 11.31624 -3.3913994 -10.854604 -7.6467214 5.818311 -5.6282573 -4.3083053 -5.043637 2.6985064 2.3383877 7.0134287 -5.68227 10.435115 -2.9015114 -7.0225 -2.3919542 1.0803908 3.7850428 -3.1446838 14.758766 -0.2778589 1.9605706 8.942333 -6.211581 -8.355394 6.835324 -4.578163 1.5073906 8.778818 9.614652 2.1139112 -5.5922127 7.6264606 8.7364435 6.5942497 2.7110257 5.6303287 -0.9839973 5.0612364 -1.6618503 3.3667903 1.1796114 1.6639218 2.2005599	(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoate is a tetracosapentaenoate that is the conjugate base of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid.
56833859	-1.8918445 6.829881 -0.51275444 -0.5551815 -0.9404649 -11.727257 -1.8673488 1.0743256 5.275892 2.803691 2.882634 -7.0038185 -4.968452 11.202236 4.7042093 -3.2029152 7.2004724 -2.9747841 -17.149792 7.0546455 -3.8059442 -9.349788 -4.673883 -3.6309097 -4.957435 -0.04832518 0.37401092 7.932608 -0.11136444 -5.7982717 -1.0075849 -1.1868277 2.8696122 6.4487696 9.767589 1.9937341 -1.4245772 6.4427567 -0.7349123 -1.0156815 -5.3859324 3.8972793 1.4220477 -4.373079 -2.6566167 -1.0032184 2.8001146 2.1384234 0.578894 10.584666 6.191194 -3.1318288 5.789739 2.2811365 4.720086 0.79149604 -4.2259502 1.0036514 -4.966942 -0.7728018 1.3832085 -1.5609307 -1.622069 5.0058117 -4.807776 0.29291645 1.0484712 5.702907 -1.9193461 -3.3219838 -0.8667489 3.5832028 -6.474799 1.0455344 0.717846 -4.630315 -9.218448 10.468294 3.321644 7.352824 -2.0626352 -5.212426 -1.8064227 3.2576215 -0.39180547 -1.15446 5.359529 -1.6642821 6.322152 -3.9478087 -0.6837794 -2.633571 -0.77258277 1.2302091 -0.061668266 0.28945255 3.0222082 3.406685 -4.545751 -2.4399595 2.1859543 -5.2869673 -10.096893 -0.7184542 8.0454445 3.4975471 0.7308237 -3.2074 0.062540464 3.2457108 -5.0808597 1.1006093 0.10852596 -3.8031046 11.822443 -7.5339108 1.4025438 0.93258244 5.969757 9.018102 6.1687365 1.2641137 -9.835735 -2.7523081 7.936107 -13.401317 10.211659 4.5315595 -5.519655 6.2249007 3.7697122 0.41983828 -9.994772 7.084301 15.792683 5.1757975 2.173077 -3.6888456 7.6323214 12.394896 -6.935716 -1.2629366 1.3083022 4.7049556 15.169864 -5.0012426 -5.9807744 7.425516 -9.839623 1.7384919 8.032239 -0.3614704 -15.022305 2.4347873 -0.6896151 1.5503259 10.8126745 4.0927877 8.718549 -8.146745 -7.751131 2.6791306 -5.604949 -3.2704222 3.1582086 -3.0752523 18.674519 5.6522236 -7.2019506 -3.4759035 1.8025683 5.449336 6.474498 -2.4670918 -0.27038792 -2.1641273 5.7346525 5.122641 -2.612917 0.7899287 -1.3019563 0.62499666 -7.5924683 -2.0862417 3.2265375 -4.29146 -4.7809463 -0.23685849 1.4158368 -1.2301874 7.95862 2.8268237 0.25804913 0.82511425 -1.8631939 3.0278988 4.9007673 -1.1923828 -0.5855931 0.65663373 2.142381 -5.9774947 4.294093 8.552143 3.1494634 1.6978629 0.4205882 -1.159715 4.6874075 5.6010356 0.7027954 5.0879893 -3.805307 -2.784173 1.824518 3.781083 -0.8248043 2.5192103 0.5856758 -3.4389353 0.26505378 -7.4572754 -2.9040186 1.6142042 -6.0877585 -6.2390447 -1.1625805 -1.8195449 4.4569693 0.0069465414 2.029797 5.9569554 3.516031 -1.0421093 -3.2033699 0.15046953 5.537594 -1.2159349 -5.2429495 -5.4742594 -1.5253749 -4.4948926 -4.3460603 -0.452789 1.8673886 -1.0530949 2.3143468 -0.8715217 -2.5475135 -0.76214886 3.6865067 4.636889 -2.916172 1.9510481 0.95546234 5.530304 3.028807 -9.704335 -1.2075838 -1.3431191 -4.7610793 -4.7870073 -4.353107 1.8822615 -4.3795447 -1.6933308 2.9336004 2.3068843 4.9831896 0.016865075 3.2683432 -1.6814973 0.42976695 7.7687736 12.228445 4.663041 2.1927884 1.4655732 2.843237 -0.8392484 -6.516685 -6.7420163 -2.7966142 3.5045626 5.7102604 -6.352327 -2.5079184 -1.51731 11.073092 2.086677 2.5286417 -1.2934515 14.407442 -0.92640424 2.1171656 -8.748165 1.0011975 -1.3501234 4.8863583 5.610436	Bruceolline K is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3, an oxo group at position 1 and a beta-D-glucopyranosyloxy group at position 2.It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a cyclic ketone, a monosaccharide derivative, a beta-D-glucoside and an organic heterotricyclic compound.
135511711	0.5251672 9.359531 -4.077588 1.2180163 1.2309988 -9.65001 -6.077442 5.3153744 7.4370728 4.0178657 4.881749 -8.7534485 -3.8602188 14.441983 2.482193 -3.1659214 3.5780947 -1.228342 -18.086744 5.364152 -5.9838133 -6.0035977 -13.265116 -3.7499707 -7.388303 1.051074 -2.9003367 5.2728367 3.544567 -4.565424 4.080872 -0.94659555 5.3901696 8.962464 12.761764 -0.4845059 0.19466875 4.4986305 1.7675983 -7.762395 -3.6451693 0.37089413 -1.2879955 -0.89038825 -5.7745767 -1.2728912 4.3746853 0.91530704 -1.3565087 5.3768554 8.430533 -5.358666 4.8266273 6.7968616 4.4875994 -2.5134816 -2.2859943 -1.2523266 -5.6169434 -1.7784395 1.6827279 -2.5456033 1.8230166 5.921218 -4.4733405 -1.7795594 2.121977 5.542666 -1.0475866 -1.5809972 1.3505576 -0.91175556 -5.8073373 -0.90863645 -0.21288356 1.2884452 -5.9503584 5.9360123 6.5421185 2.4786727 -4.1004686 -7.4730983 2.3664346 5.5513144 -3.934864 -2.0238082 6.1058164 1.1860665 3.9635775 -6.0788813 -0.75582075 -2.3809247 0.81574506 -2.426934 -6.156051 -0.58048075 2.8671918 -3.6649363 0.66051614 -1.2370956 2.8593354 -0.099060364 -11.191153 -0.481969 8.92795 2.303537 5.2487507 2.9190116 -0.13745415 4.192706 -5.233171 -0.12433565 0.37186113 -3.988825 13.506331 -5.1799545 -1.2534581 0.75006425 12.23371 8.191353 7.025378 -0.1400289 -13.542999 -3.617787 8.239018 -8.656957 14.165075 3.4930944 -4.7847934 8.305111 0.2556346 1.9730585 -11.612143 6.601798 17.393469 1.254879 7.0595207 -0.9122822 9.564869 11.117877 2.8293953 -5.0493474 5.6464424 8.264897 8.424508 3.3265948 -4.4339795 13.035098 -12.147902 -1.6469399 5.85401 1.7322456 -14.549872 -0.72671133 -0.13231409 -1.0203522 11.107535 4.3551936 3.824909 -5.7143283 -4.5129433 -2.781133 -10.962882 -1.7684822 4.0105543 -7.5049973 16.01953 5.432001 -4.513077 -2.975432 1.2282244 -2.1333315 8.262227 -7.348553 1.9646537 -0.92677534 5.329118 0.8955544 3.2217708 6.6520495 -4.759271 -0.84055567 -1.4140216 -2.4133914 6.1590548 -3.5994918 0.8845662 -3.4817548 4.237718 -5.4221787 10.095317 -1.3124453 -3.5954797 1.2320468 -6.094459 4.2270665 -0.7945202 -4.524639 1.8752651 -0.8200411 3.7766309 -3.5126076 4.2673283 8.445977 5.6029444 1.1889013 1.916814 -6.1974473 5.1350546 2.9238012 0.5714388 4.536412 0.02329196 4.520921 2.160527 6.433679 4.197961 4.955688 -1.1399256 -4.3278613 0.9759647 -16.53646 -3.8807068 2.3718126 -5.313606 -6.032529 -1.2688155 -9.641143 3.6518338 -4.2914476 -1.2773232 1.7912427 1.754266 4.7096586 -1.2751884 0.23963937 4.869334 1.660142 -0.48779267 -1.3224865 3.6502285 -12.157756 -7.629594 0.034094542 2.8745196 -1.1780268 5.976577 -2.1965094 -2.6961238 -1.8473405 8.742333 2.760891 4.9098687 6.5374093 2.0656197 6.505967 2.3035994 -12.621151 -3.7855313 -3.1283426 -4.007397 -2.3303688 -3.614739 3.3306532 -5.040387 -2.1913016 1.1167111 1.6652287 5.3265347 2.482831 2.1327007 1.3440804 3.4493241 3.2953963 13.407934 1.7138911 7.5644584 -0.47792292 -2.016096 0.91665626 -0.93373936 -7.144385 -2.2100735 1.9147608 3.9346364 -7.0288234 -7.0555673 -5.572414 3.3092508 -2.2692246 0.90967786 -2.5887227 12.019842 -5.231256 2.515949 -7.9586654 0.4533049 -1.4147563 1.5768083 -0.10667513	(Sp)-8-Br-cGMPS is a nucleoside 3',5'-cyclic phosphorothioate having 8-bromoguanine as the nucleobase (the Sp-stereoisomer). It has a role as a protein kinase agonist. It is a nucleoside 3',5'-cyclic phosphorothioate, an organobromine compound and a member of purines. It derives from a 3',5'-cyclic GMP.
51683	2.9470549 3.3509135 -0.062456753 -0.71516085 -1.3602642 -3.8285923 -2.2846377 -0.21556918 1.6318322 1.8862674 0.47570622 -1.9414219 -3.603734 4.8782587 0.013700053 2.52095 4.5423493 -0.93196464 -5.3813663 4.3131 -2.8383853 -3.0129952 -4.6727805 -2.167603 -3.4745831 0.82548606 1.0380701 5.0583396 0.8090863 -0.28971413 1.2827649 0.1755972 0.79006 3.4982176 6.317943 -1.140025 -0.021246146 1.9444122 -1.0579756 -1.054919 -5.090577 0.5947143 2.960104 1.8075794 -0.05490104 0.7490736 1.1896608 -0.20684123 -0.9963922 3.6341689 2.5611358 -1.7618798 1.6485598 -1.4578813 1.6360207 1.3518639 -0.5706001 3.8125005 -1.8387288 -0.30014703 3.0811303 -2.6938646 -0.42322367 4.0578628 -1.3997493 -1.380497 -0.4206558 1.9233865 -0.4895978 -3.438077 -1.0768315 1.4427528 -1.8309563 0.052667335 2.0738997 -2.431122 -2.2636812 6.3961263 2.202724 1.3991938 -3.5010862 -3.9974334 -0.56188405 3.2986026 2.2558737 -3.715093 3.4774916 -0.96068543 5.211917 -2.951888 0.69618106 -1.3772941 -0.8853755 0.7125321 -2.1655047 2.2364435 -0.43870276 0.006383829 -1.2423874 -1.454361 2.1726997 -2.1013565 -4.916192 -0.73485863 4.8823633 1.6278989 -1.9736333 -0.23065153 -1.7707162 2.8646114 -1.9982388 0.41721028 2.9226606 0.28751227 6.7881603 -5.1961174 -1.439981 2.1246073 4.679641 2.319314 0.9252264 0.22261883 -3.8157248 -0.7914093 2.1253319 -5.5509014 4.354036 2.9718661 -3.361328 3.471224 -0.21236673 1.6890221 -7.237877 4.4591637 7.3988895 1.442466 3.663995 0.0010662694 3.5530257 4.3334837 -1.440581 0.29766962 1.6495392 1.4636602 4.3072524 -0.021153748 -4.0474324 6.549097 -2.368932 1.7709928 1.5325693 1.9109626 -2.6717231 0.09613774 0.20627388 0.83536965 5.4393096 2.6553383 5.12982 -2.2486713 -6.375879 -0.56918144 -5.094893 -0.4827747 -2.9605906 -2.8717234 8.846138 2.5521827 -3.053008 -1.6154556 0.07027766 2.1445324 3.086383 -0.83536834 -0.24397063 0.7930051 1.2123296 4.230338 -1.8472865 2.3663027 -0.94244725 0.92033035 -3.6443148 0.9227818 1.7597501 -2.0915282 2.2472472 -2.5239472 -0.46678883 0.8822808 3.8942604 1.9729692 2.2063522 -0.9506611 -0.7905654 3.7689703 0.7736668 -0.038236223 0.8371482 2.3559377 3.6189184 0.33132493 2.0130758 2.5738575 3.0194588 1.966449 0.94565684 -0.64782685 -0.3763499 4.1747594 2.7849202 -0.5989154 -2.4095628 0.27884072 0.37530518 1.9910325 0.4480219 -3.092852 -1.3414946 -1.1767402 2.3529654 -2.7922473 -0.20390217 0.14516225 -0.6161483 -3.8461478 -3.137526 -0.6512067 0.5907099 0.42745036 0.33276576 -1.5533844 2.170103 1.9096559 -0.147923 1.1356761 2.4124305 0.8871376 -1.4295316 -2.8080456 -2.41096 -2.896286 -2.7729962 1.4487804 0.1737403 0.3431549 -0.23388276 0.8211584 -1.8821704 -1.6115689 3.4101543 1.7594656 -0.11394201 2.0063019 1.1684786 3.4912553 1.3654692 -4.601586 -1.7174069 0.06946975 -4.0732718 -0.20997044 -1.1990907 0.45834678 -1.9923676 -1.643241 0.99349326 -0.7023795 3.669263 1.8031087 -0.34366715 0.4528727 -1.3625982 0.42477146 5.499226 1.0170629 -1.5489306 -3.6871734 -1.6222055 -1.0232494 -1.6940632 -2.051467 -0.82634056 -0.24609199 1.2574925 -4.501065 -2.9724615 -2.3224945 2.5498865 0.9330714 -0.15475468 -3.2005439 7.630149 -0.65995723 0.04167519 -6.3810673 0.53457993 -2.0963917 1.2909288 2.3857915	Swainsonine is an indolizidine alkaloid isolated from the plant Swainsona canescens with three hydroxy substituents at positions 1, 2 and 8. It has a role as an antineoplastic agent, an immunological adjuvant, an EC 3.2.1.114 (mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase) inhibitor and a plant metabolite.
5460307	2.2568085 1.5597277 1.8925924 -2.9257116 -2.58945 -4.13383 -1.0806291 1.4064577 -1.4693522 1.7940136 4.637809 -1.1804383 1.5617825 -1.2838448 -0.268582 -2.3418283 0.915002 -0.03924282 -2.1596212 1.6895124 -2.2266402 -3.253469 -1.3809617 -3.7497854 -2.221392 1.0972326 2.9506373 4.2607865 -1.6042755 -2.9384181 -2.3079567 -2.6150365 0.054740284 1.9854219 3.3975601 1.2569929 0.8920734 1.7965086 0.8741577 3.4531589 -0.923751 -0.42726624 0.5357617 -0.68364275 -0.68534863 1.7205755 -0.069342494 -1.0566493 -1.784178 -0.5950031 3.7104013 0.15114139 0.50644594 2.2072957 1.1155885 0.39889336 -0.1948427 0.28198618 -0.76051307 -0.1282349 0.9879148 0.37517098 -0.6654406 0.7734817 -0.80114996 0.97316533 1.5974743 0.7733136 2.6113288 -2.2608943 2.5876153 1.4314784 -3.011034 -1.5613782 -2.8353837 -1.6474625 -3.8139272 0.5136774 0.7964759 1.6664745 -1.8228434 -3.0777047 -1.4343436 0.78202015 1.0572392 -0.7180186 -3.6147227 1.2587404 -0.10651054 0.6009515 -0.3450153 0.9364614 0.0222819 1.7219474 -1.6631956 0.19011761 0.88607764 -1.4860637 -1.9194452 -0.083245575 1.9339285 -1.6189442 -1.4666172 -1.361056 -1.673552 0.4037277 -0.4882009 -2.385263 0.83299947 1.0252091 -0.27996597 -0.5479698 -2.8028834 -1.2477049 2.640606 -0.32858178 -0.5426432 1.0427927 1.5636203 1.6943991 3.183605 -2.2386894 0.9123472 -1.7465942 0.90751064 -2.651067 2.558185 2.4911866 -0.7297623 0.53371745 0.41851023 -1.8068397 -3.390982 1.648604 1.3420467 1.1787999 1.2884831 -1.5531456 4.0382943 1.4546548 1.3000178 0.14358449 -0.19672124 2.1460888 2.2109475 -4.2124205 -0.7887014 2.2023787 1.1858952 -0.54083717 -1.1648359 0.6444597 -1.2821553 -1.3687971 1.2695124 -0.3374715 0.61185205 0.7405784 2.099617 -0.9362866 -3.511024 1.9811755 1.079019 -1.7544574 1.2351637 -2.9624631 1.6549914 2.8088298 -2.4535115 0.550219 -0.31291053 2.9932644 0.18209507 1.2687025 -0.20472026 -0.42615286 1.577008 1.779778 0.9743823 -1.6168044 2.4878078 -1.1385212 -3.043321 0.31219068 -0.28618646 -1.3193378 -2.8753014 1.2517451 -0.57399166 1.4039537 2.8533158 2.9692707 1.1720636 0.56805396 -1.5559192 1.5408101 3.5534391 -0.364053 0.42289782 -0.4354188 -2.2473543 0.1900081 1.0462438 2.4837012 -1.0947516 -1.457374 1.9682939 -0.17806327 1.735533 0.29970694 -1.4581169 0.111508764 0.96579814 -0.90745854 2.7248604 -1.3052534 -1.7065282 -2.9223118 0.6853888 1.1312641 1.1730974 2.4128604 -3.1163037 1.7091545 -2.254544 0.9841304 0.3870207 0.78673875 -1.0398145 0.4442391 -0.020621937 1.8185631 -1.2389728 -0.87864506 0.2972101 -1.5679083 1.2717223 -2.5770879 -1.6122806 -0.62195516 1.1895148 -0.39126733 -1.5173924 -1.1652088 1.358573 -0.20395936 -0.29409063 2.001715 -1.0864525 0.49269497 2.1828463 1.3175485 -1.0673457 0.6238496 -0.65923965 -0.4792169 2.5148783 -1.5158849 0.5650263 -2.4860587 1.1692561 -1.8688678 -0.24253383 -1.0528628 -1.2926852 1.8230962 1.5277205 0.5642689 1.5026692 -1.606093 -0.5569645 0.06472983 3.1558938 3.5893724 -0.34748942 1.1537287 1.5827534 0.0012211651 -1.5409111 -0.3482518 -2.7312527 1.9593735 -1.3939867 -0.98579395 -0.018912315 0.5649134 1.0366827 -0.94081086 0.328952 0.8657213 3.4906607 0.9043131 0.1564022 -0.87809014 -0.6543175 -1.407087 -0.7159561 0.03464347 2.6367302 1.6268625	Fumarate(2-) is a C4-dicarboxylate that is the E-isomer of but-2-enedioate(2-) It has a role as a metabolite, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a butenedioate and a C4-dicarboxylate. It is a conjugate base of a fumarate(1-).
2723949	0.22774947 1.1459101 -0.8404112 -0.260257 -0.01774481 -0.7879621 0.20522434 0.7434113 -0.7224195 1.6082872 1.684983 -1.4426476 0.94553185 -1.2759303 0.3461113 -1.6019142 -0.045656905 -0.9871455 -1.9515412 1.286264 -0.32514524 -0.30609995 -1.3839285 -0.8044048 -0.39059213 0.22926751 0.33286935 0.7803121 -0.2515272 -1.8769789 -0.27214414 0.18214989 -0.51628256 1.528207 1.2316432 -0.04035856 -0.39230597 0.73849523 1.1946964 -0.07277349 -0.44520503 0.83518195 -0.59921086 -0.57968825 -1.3567747 0.1374763 -0.10706794 0.0046322346 -0.8944476 0.7962611 1.3015335 -0.6693124 0.1009048 0.7050862 0.6290671 -0.10911451 -0.14612538 -1.0604451 -0.74544835 -0.7114249 0.6096968 0.0046843514 1.1249887 1.2302778 -1.3534787 1.2151542 0.07702824 0.1486988 -0.72468215 0.24868932 0.3018895 0.44181627 -2.8800852 -0.09353961 -0.5306235 0.12521121 -1.0151453 -0.33115023 0.7464755 1.1724523 -0.3925771 -0.22154883 -1.2157528 1.7692702 0.61830294 -0.556734 0.6017718 -0.5013107 0.14424023 0.030080058 -0.5083523 0.45604274 -0.5549903 0.90538156 -0.49116147 -0.39944243 0.6862331 -0.98586863 0.5458844 -0.40685165 1.0519745 0.18831506 -0.22920215 0.6089606 -0.2854393 -0.1487993 0.9990162 -0.5266158 -0.4167436 1.7474673 -0.8241885 0.15831001 -1.3754181 -0.1398676 0.065254554 -0.32660753 1.2640089 0.94899905 -0.45348835 1.3778152 0.2794436 -0.14583075 0.22727907 0.30972847 0.12506793 -1.345639 1.9378248 0.9270114 0.5588931 1.411723 2.1119928 -0.6449808 -1.5812057 1.7801242 0.27412066 -1.0637038 -0.41057748 0.3781318 2.0550869 1.0071342 -0.23257391 -0.19697466 0.1371728 0.2981287 1.1696793 -0.84499854 -0.9656093 1.3674619 -1.2025898 0.47635067 0.09592511 0.24473858 -0.9203543 0.21228074 0.15023457 -0.37686378 0.6319204 0.51766634 1.0553831 -1.1727405 -1.2441047 -1.1090842 -0.92756754 -0.056541324 0.58203167 -0.6711867 1.9910866 1.7805173 -1.6232487 -0.08755173 -0.13816157 0.7901964 0.5827494 0.6677791 0.33280444 -0.5950641 1.5452175 1.4496297 -0.7120513 -0.9148962 0.16823688 -0.22954509 -0.46719655 0.4348323 0.13121502 0.27569073 -1.3008864 -0.1221436 0.45217136 -0.27810556 1.8785086 1.0255126 -0.3738325 -0.32386425 -0.3301535 0.47447574 1.0627244 0.4454616 0.9857204 0.6062382 0.02802609 -0.91356444 0.5812295 0.7741634 -0.024675347 -0.77662563 0.47871298 0.19712336 0.32021236 1.0251422 -0.4517675 1.0253615 0.98251194 -0.16616885 1.3044971 1.079325 -0.5527785 1.116071 0.14307421 0.42919987 0.55398285 -0.79767627 -0.5918017 0.33689696 -1.6937873 0.8609732 -0.32999745 -0.74346423 -0.44251356 0.46559793 0.4901338 1.0812854 -1.3054907 -0.18034396 0.009606104 0.9816324 0.14172022 -0.45919293 -0.33223635 -0.49055356 1.6878935 0.35192955 0.060639456 -0.26969904 -1.1285765 -0.5226921 0.70205355 -0.3887214 -0.72355556 0.5092023 0.5817904 -0.18148088 1.172555 1.0787009 0.37945405 1.1978996 0.07093568 -1.10356 0.063446805 -0.5432235 -0.3174142 -0.7154762 -0.97705615 -0.39576963 0.19698122 0.41249683 0.6790038 1.6321646 1.5068768 0.16690189 -1.1309042 -0.25880072 1.1040034 0.7908666 0.0008416176 -1.3660443 0.8585904 0.68389785 0.8379148 -0.44614053 -0.2827307 -0.94423807 -0.89684767 -0.6457479 1.056981 -0.9113156 0.4836791 0.16470769 0.055030145 -0.31778836 1.2126192 -1.0659779 0.100196645 -0.5355829 0.12530729 -1.4894106 0.57129955 0.62124944 0.8188954 0.25112075	Thioacetamide is a thiocarboxamide consiting of acetamide having the oxygen replaced by sulfur. It has a role as a hepatotoxic agent. It derives from an acetamide.
11966136	4.985015 20.757605 4.746149 -6.33711 6.8689337 -24.47644 -2.2983274 15.063817 6.1129165 13.28328 14.027773 -13.9585285 -2.0530636 8.995547 5.774546 -8.279178 7.8964014 -1.0956717 -33.21995 14.784121 -19.59965 -17.971544 -19.730028 -16.309639 -16.140833 7.229637 4.3946652 17.537903 -7.131951 -14.208907 -0.11433649 -0.15135124 3.9563923 16.02526 19.415054 7.5613117 3.5499575 19.472515 0.19584936 3.104195 -12.98255 0.97078705 -4.760716 -7.790315 -19.671385 0.30209038 7.374686 1.0802271 -2.0813859 11.0180855 19.492388 -0.5582182 12.087206 11.016031 18.146587 -5.0916004 2.7842755 -0.5178795 -8.159185 -13.532413 4.1691875 -12.232519 12.041132 16.536924 -5.5293226 -1.3811551 5.775943 1.6643404 5.177781 3.9470873 0.74214554 8.283267 -20.763908 9.410642 -0.9072341 2.1755238 -17.831614 10.169054 5.241051 6.0585823 -8.388953 -10.036998 -1.2197102 8.583904 2.193377 -2.2348769 12.57351 7.040643 16.652964 -10.463761 -4.7924924 -1.7570045 7.742429 3.915727 -5.862661 -0.9048867 14.513639 -2.4965944 5.8069954 3.2749567 10.315532 9.238318 -12.555261 -2.0818622 -1.1458048 -2.266439 1.7513807 0.7921221 7.8485365 21.81428 -17.971785 -4.0378175 -11.877925 -3.0386767 14.054992 -3.4895117 -2.9385107 2.134742 12.482445 14.154989 17.263588 -0.52726734 -26.311039 -0.32100868 10.852982 -21.369318 28.79561 14.895201 -4.4211726 20.761244 13.17601 0.83091956 -18.158022 19.595547 27.580427 0.71922725 7.9046345 0.4076953 28.475973 16.808031 -2.4809883 -4.9868636 5.032703 17.071733 28.148474 -23.270271 -7.9259853 26.924553 -24.701122 5.0365453 17.378176 0.19299014 -23.968191 4.4431314 -8.174092 6.621647 21.119267 21.478174 25.30202 -12.222632 -15.284261 0.7099967 -22.966562 -9.986265 8.822623 -11.015876 31.427097 11.952945 -15.808353 -1.6065271 7.315333 11.877495 12.841781 -6.8239512 1.0891663 -6.4921994 25.366253 10.099386 -3.097076 -4.5707436 1.3178192 -3.3970675 -7.43405 -1.3544183 15.775961 1.9442291 -1.1840217 -4.3751287 2.6903558 -1.7363651 16.287298 12.219773 3.4424005 -4.355805 -5.152354 8.384796 2.920676 -2.8488686 -2.524992 -2.012796 -8.533003 -10.76993 13.136535 17.130135 3.1586683 2.747051 2.1121447 -3.5036535 11.633276 13.419076 4.782106 4.9344153 0.13528907 2.6247568 1.2102439 12.086164 -6.9000382 8.835253 13.54588 -1.8908457 -3.9098651 -8.513993 -8.461395 9.3161125 -17.065298 -10.456668 -6.2514935 2.8670976 1.6190388 -2.0250413 -0.3952201 12.16813 -7.667375 -5.1521115 -1.3893601 2.0071065 18.430857 -3.335871 -4.0198126 -4.9019885 6.0082517 -0.2682796 -1.7351083 -5.3803225 12.807969 -2.234938 1.4537783 -9.246192 -3.955559 -1.0034183 15.121807 7.921172 5.165861 1.0628375 -1.9699407 7.607641 4.879332 -21.50816 -6.272644 -3.126521 -3.6006916 -10.458494 -4.468857 -2.4277322 6.872594 -4.086473 9.600295 2.456881 9.3802395 -7.100279 -0.73560673 6.340588 13.203036 -2.30142 22.996515 7.507862 -3.8282025 -14.040988 -0.03738817 2.0637112 1.1247771 -6.3788767 -7.743681 -0.033924654 13.378615 -10.886385 -0.30401883 -6.4200654 10.212558 -4.6926565 14.424149 -4.620481 15.697787 -5.7401114 2.876463 -18.33131 -1.9885335 8.223399 7.827327 8.011003	5-hydroxypentanoyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 5-hydroxypentanoic acid. It derives from a pentanoyl-CoA and a 5-hydroxypentanoic acid. It is a conjugate acid of a 5-hydroxypentanoyl-CoA(4-).
86583372	33.351097 240.34155 -1.6804193 9.804458 80.714325 -323.42398 -63.921234 153.67816 180.387 83.32192 104.319664 -191.74576 -75.03319 242.58994 66.2711 -49.16232 75.0033 -27.89882 -409.1412 178.93326 -165.5516 -157.7781 -233.74954 -82.37367 -166.94052 8.018416 -45.979523 146.55719 -10.795606 -147.54398 30.877586 34.733727 64.33898 109.34268 252.14153 7.673808 27.504984 137.3638 36.7371 -97.65278 -113.033394 81.15023 -59.15483 -69.592514 -151.46829 -13.6098585 55.311436 31.75855 17.161867 119.438255 192.6396 -58.182205 103.33915 103.80663 162.92114 -71.4885 -41.7248 -51.321674 -140.77176 -98.163055 33.10728 -72.59253 81.29117 111.1167 -111.43437 5.316148 34.91511 71.94611 44.77399 6.4376845 24.272614 42.531216 -191.87805 68.66934 -20.58878 20.339334 -210.86351 187.50212 58.36891 93.84782 -63.834133 -130.34964 25.53594 78.155914 -27.654562 -3.0165462 177.11145 78.16918 134.40135 -145.93825 -53.560863 -69.33088 58.99266 1.3697543 -83.00396 -23.306961 136.23122 -39.72788 20.20601 -26.412745 59.004353 38.222107 -208.75394 -4.3543196 106.225555 -22.43635 102.381454 -23.123283 42.63008 173.62035 -144.40492 -20.716356 -56.84459 -48.377895 243.48593 -65.41223 -11.815675 4.9889646 212.66351 132.257 189.60487 -23.19291 -328.07773 -25.717554 163.73076 -214.15852 340.46048 132.24529 -59.6932 196.86394 77.4024 53.193947 -213.03175 224.55774 379.06876 47.375515 129.32968 -11.083574 221.60718 241.31418 23.127014 -66.13243 64.17593 133.89497 327.327 -91.280495 -75.520226 308.88354 -246.82755 26.911821 223.98598 20.134321 -324.3489 -11.886441 -62.597103 85.95988 272.76718 184.46953 218.54698 -135.8758 -122.95197 -23.658098 -291.59845 -59.43089 74.95775 -164.14665 440.69778 109.6078 -125.25748 -48.993576 93.60656 32.392727 194.37134 -116.09379 37.614975 -47.637234 177.24673 34.349865 86.52665 85.29236 -61.815678 4.687487 -53.6066 -77.86667 164.2148 -65.2486 3.3551538 -77.185844 18.195353 -113.37634 213.58879 30.421072 28.83882 -11.036573 -71.57869 96.935936 -15.115269 -95.13655 -64.26492 -19.20825 -16.398438 -125.81651 115.62495 176.64317 114.62347 81.23528 25.12656 -113.840614 115.80477 143.7697 62.78642 56.43874 -40.940647 127.25543 -21.437643 157.45143 33.750652 110.181625 55.486755 -81.5525 -52.461494 -284.33942 -80.418236 47.01411 -125.82066 -162.61703 -79.00861 -87.824875 85.588806 -82.025856 -3.7172692 124.356 5.2535467 17.05133 -65.28592 8.419482 190.61371 -16.329636 -57.06762 -70.29431 35.91303 -115.19211 -89.59092 -25.402454 110.35907 -30.675089 34.25173 -104.6719 -16.957933 -48.016144 114.01758 95.31912 57.852276 25.87415 24.319937 168.06322 -34.045784 -271.2224 -89.32147 -19.731258 -91.078545 -60.55811 -35.019505 50.379654 18.5432 -68.63774 46.35633 48.9172 23.832544 6.2670765 31.824078 93.1439 92.49591 -71.79134 272.28964 95.21142 56.003788 -145.98204 8.373962 59.91911 65.93926 -138.03897 -57.22994 14.976017 88.77676 -178.8192 -28.01366 -123.14031 81.63616 -71.13729 39.402832 -76.51635 212.80772 -83.48492 43.12029 -145.32674 -75.28518 17.560705 9.619061 64.57353	5'-CGAAAGUCCGAUCGGCGUAAUGUCA-3' RNA fragment is an RNA fragment comprised of six cytidine, seven guanosine, seven adenosine and five uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-A-A-A-G-U-C-C-G-A-U-C-G-G-C-G-U-A-A-U-G-U-C-A. It has a role as an epitope.
2179	-3.949219 5.8360157 -3.8587542 -4.3453703 3.6525714 -8.935978 -10.0152235 3.8087044 -5.845379 2.9677777 9.966325 -7.436325 0.44369066 10.043591 7.4356475 -4.798974 3.040339 0.95185184 -12.669182 6.9627523 -7.6259604 -2.2010467 0.8578588 -7.9394207 0.70422196 -1.8607943 -0.67140317 7.908011 -4.0193496 -5.2264996 -1.4269744 -1.3147032 3.6873941 6.1625385 -0.95234203 7.7507 2.2591093 4.6067038 1.2307963 -1.3832718 -2.1065586 4.5920286 1.7383461 -3.7569184 -1.5563225 -4.062493 12.077664 -6.722927 -1.3934981 5.9201717 8.051961 1.0642343 6.3345046 5.0428967 -3.346227 -0.6207049 -4.2023287 -3.8991766 -8.481747 -1.8215305 1.1306275 1.9917862 -0.7549802 1.5072418 -4.012169 2.1854923 -1.0023824 1.212923 -1.9109766 3.6511292 1.1199718 1.4924362 -3.237953 1.3039649 -4.2597184 -0.5852084 -6.657313 9.177867 9.609943 12.003859 2.6003127 -5.2984543 0.45457512 2.1868296 -3.3789127 -1.4770019 -1.5720149 -2.8332102 10.535465 -1.5863671 -3.7152205 -9.157049 -2.238559 3.2428594 3.118024 3.0521288 2.5555944 -1.8742275 -7.9537363 2.6501393 -6.1993103 -4.890775 -7.6114473 -1.5157295 4.085761 0.41884604 0.32263738 -8.706752 2.6061316 3.1533785 -8.59152 -4.839878 -6.072072 -3.6439068 8.655838 -5.718302 5.7836075 4.258287 -0.43740377 10.25528 4.680998 -3.0917878 -7.131592 -3.1567626 13.7804 -8.033597 9.752361 5.4410253 -1.2847278 2.6550124 8.0533285 0.5639768 -9.706497 4.416059 8.060704 3.4400787 -3.4002833 -9.210353 0.742081 8.389672 -4.713039 -2.9548972 -1.1075499 4.5892205 12.853618 -6.680922 -3.8527522 2.8405113 -8.553516 1.1751102 13.293957 -6.78244 -13.034668 2.4091132 -1.9373015 -1.3069361 3.8145921 -1.8131267 1.6425245 -10.784159 -1.4091003 -2.2996855 -8.781255 -1.9931724 9.069509 -5.102271 10.9878025 5.5766377 -5.296524 -5.3403134 0.8280882 -3.2889082 9.261149 -1.8281616 5.8832345 -4.4792128 5.579503 0.94171673 -7.537639 -0.5501507 10.546657 1.6034665 -4.000614 -0.6399875 5.777649 1.555413 -8.753218 5.0468793 -2.663077 0.26842144 11.129916 -4.253431 -0.48858702 -2.9774241 -6.098703 -4.7889967 3.6465948 -1.3046249 -1.1122376 -2.830986 2.6527195 -14.073259 3.5202935 4.4145145 -0.28305563 4.6619263 -0.13409398 -1.1593494 9.85372 5.4922476 -4.8042116 11.731069 1.9428331 5.2274246 7.8202653 3.5402663 -3.4315805 4.7043386 -4.255316 -3.7566898 3.2919881 -12.339685 -10.395379 -5.0356846 -8.629971 -0.060260862 11.296198 -3.8637927 3.3950841 -3.3139699 -0.15243751 14.387511 2.1308153 -4.2546096 -3.3909237 1.4253049 -2.0031953 1.3628595 1.6883131 -0.6687656 2.4625874 -7.2112823 -4.053122 -1.0021958 -2.2416313 -1.4811858 7.7651076 -1.0956554 -6.420703 3.9966733 0.9415358 7.536739 10.262282 -1.6436666 -8.910879 -0.7202847 4.886002 -5.4376454 2.7874525 -9.379383 -1.3705993 -3.858591 -7.27106 7.4573 -8.479559 -1.2938806 -4.443816 3.8215423 1.1699103 7.695514 4.369303 -3.5190272 2.993791 11.561288 15.362411 -8.137302 5.241766 6.831331 3.8676345 -1.1765608 -10.441342 -10.966968 -6.348425 11.460494 7.2825403 -4.0026226 8.455927 -1.5317135 6.615723 -3.1551943 4.2258034 0.005515393 9.487426 -4.5981903 2.0614183 -5.161682 -0.32915995 2.7283463 0.5434985 4.8420568	Amsacrine is a sulfonamide that is N-phenylmethanesulfonamide substituted by a methoxy group at position 3 and an acridin-9-ylamino group at position 4. It exhibits antineoplastic activity. It has a role as an antineoplastic agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a sulfonamide, a member of acridines and an aromatic ether.
3414	1.9546976 2.3016493 1.2608367 -1.1134305 -1.5154885 -2.6740913 0.7031332 2.5305185 0.40726045 1.4652534 2.7179327 -0.7608993 -0.7325868 -0.5228476 -0.6754635 -2.4212637 -0.611639 -0.2251359 -1.9086292 1.6271619 -3.500874 -2.8153 -2.8142366 -1.1391157 -2.1876395 0.34625074 0.031285115 0.75252175 -1.2792933 -2.2369728 -2.0088115 -1.7947927 0.76291615 1.3964834 1.9641932 0.9885464 0.71804535 1.2702316 0.053796154 2.0192158 -2.4235814 0.19802588 0.22807628 -0.80772233 -1.4791795 1.9966613 1.7434218 -0.84903014 -2.005027 -1.5162799 4.336043 -1.2218273 1.9299773 1.6930057 2.553624 -0.28209305 0.5264697 -1.583718 -1.970758 -0.39429095 1.0994881 -0.42195028 -0.045937285 0.39709604 -0.17901975 1.5140077 1.619611 -0.03081569 1.3634787 -1.0528755 1.0551566 1.3408222 -2.8610253 -0.8251027 -1.2326505 -0.7422594 -2.5001357 -0.60829353 0.1504138 0.34257954 -0.7594411 -2.9084246 -1.2279024 -1.0850278 0.11783161 -0.49524605 1.0795918 2.1963851 0.49502563 0.81048155 -0.55424 0.29976523 -0.38717377 -0.13300727 -2.2822082 1.2294115 3.377772 -0.98673797 0.20297626 -0.031671207 2.0658975 0.3860812 -1.4840873 -1.2543095 -2.0582342 -1.308133 -0.30012575 -1.2379022 1.494036 1.7594928 -2.1360352 -0.98175967 -0.36006522 0.73404896 2.6421742 1.5816166 0.2198538 -2.21807 1.4873866 0.25442347 2.7248468 -1.3764554 -3.991229 -0.10561219 0.051775575 -1.7637601 2.4706836 2.8550398 0.77256805 1.0861261 1.3865112 0.03967204 -2.3797643 1.2649999 2.001985 1.047144 3.0000694 -0.78167975 3.0839515 0.43621704 1.0636743 0.26872885 -0.71654695 1.8313556 3.0031073 -2.2407222 0.3113274 3.1744967 0.09742578 0.2697134 1.4293221 0.778456 -2.5691857 -2.0580616 0.8826856 0.93624574 2.0386183 1.501951 0.9547245 0.18026045 -1.3927048 1.633103 -1.6734043 -0.8141913 0.65007025 -3.7413213 2.1208673 0.8950416 -3.149957 0.7780594 1.1498399 1.6881278 0.8923089 -0.33151326 0.06293308 -1.242406 2.4405348 1.6545955 3.363817 -1.176859 0.1969058 0.59028 -1.8256346 -0.40952426 -0.8292062 -0.56489235 -0.76017225 0.71655303 0.98936445 0.6579826 1.7276492 3.3855295 0.8803031 0.122134395 -2.8608713 0.028219692 1.906759 0.0113383755 -1.6280367 -0.9195204 -3.5719316 -1.1627243 1.9787992 3.3716528 0.60315835 0.75325966 0.85616255 0.8387969 2.543253 2.8018131 -0.8022403 -0.32017487 -0.6511496 0.15254131 0.4505501 -1.0849582 -0.9275975 0.365066 2.4411528 1.658112 -0.36816764 -0.86120945 -1.7095872 1.6548339 -1.7474961 -1.9748068 0.70965815 -0.5694361 -1.3476689 -0.62011874 -0.43529546 2.251668 -0.66733414 0.574162 0.8275947 -0.57710034 1.9524585 -1.7882555 0.25898385 -0.14765155 2.1503553 -0.5959324 -1.1807545 -1.4845412 2.0800443 -0.8289571 0.45136473 1.8478886 0.06052832 -0.6986877 1.5314467 -0.050004326 0.60622597 0.28722262 -0.02282851 1.0906024 0.29622093 -1.5595417 0.47861606 -0.75976837 0.9720048 -0.27436182 0.71518266 -0.41443247 0.6288363 -0.40761843 -0.52170074 -0.2481053 1.4819338 -1.0332072 -0.034980047 1.728272 3.0932603 0.454063 2.20172 0.38087726 1.8050512 -1.9956915 -0.91629034 0.7611283 0.84428763 -1.9130086 -1.8429898 -0.7377481 1.6976287 -1.8520648 0.6377818 -0.9943794 -0.3650558 0.09546508 3.7215507 0.45628944 0.9380875 -1.7696317 0.43779087 -1.1253518 -1.3681321 1.302419 1.7883449 1.044249	Phosphonatoformate is the trianion resulting from the removal of three protons from phosphonoformic acid. It is a conjugate base of a phosphonoformic acid and a phosphonoformate(2-).
197559	-1.633203 4.763923 -2.6893277 2.4702094 4.200664 -1.4420443 -13.259006 -3.498572 -6.594588 11.506246 12.098731 -3.1191747 -6.333173 12.609838 -10.839564 3.6678867 15.842913 -6.9124084 -16.513994 7.1260505 -24.475721 -0.043123007 9.624989 -11.120963 -13.28913 1.6442486 4.8882737 7.5985065 8.369638 0.70956004 -9.18833 8.546831 6.387802 14.180628 -1.137613 2.684049 21.03071 6.596445 -7.0650373 0.7972897 -7.6319594 -9.80382 -1.8381194 -4.7040033 -16.712183 -5.273631 5.3582015 -6.144215 2.5785809 -2.574022 8.951152 16.284908 11.737341 -3.766137 0.7454678 9.307127 7.153538 -10.805235 -4.529635 -8.740806 13.112785 -4.553516 4.840874 4.926315 6.1071367 1.3062583 7.5364466 0.6249581 11.630403 1.6816847 -7.80703 6.606945 -1.6594278 6.1557183 -6.1059546 -6.8679194 5.893592 3.0931215 15.169145 -10.880079 12.120809 -1.4562747 -2.158526 1.349824 10.057175 -9.170366 7.6704516 6.072137 19.335407 2.0753448 -13.47669 -15.674314 9.536272 -1.1260133 -3.1133304 2.7915998 12.072769 -2.4165404 0.27919638 13.790179 12.864122 3.3321433 7.285916 -1.4539219 -14.789028 14.413737 -0.09767559 16.931223 4.5470715 13.251334 -13.136371 4.2556615 0.7103207 -6.3236885 -12.451228 -6.990572 -18.355812 2.4835024 4.1180553 2.003064 16.718477 -9.1053705 -12.185399 -6.60002 -4.8806815 -12.707829 15.56658 15.657571 1.6516767 15.316875 10.968764 -13.482237 -19.050886 12.377136 11.933164 8.680203 4.196883 -4.110291 5.55702 -2.0086613 -4.3299074 8.807824 11.464508 19.824865 16.143108 -27.919567 -11.239781 14.7836485 -11.639051 5.6904716 -4.100665 -15.012444 -0.7804228 16.25428 -6.554871 -4.722083 9.092489 17.570372 6.4966726 0.40138555 1.0444012 -0.14560139 -5.916859 -2.1584852 -10.448202 -2.240757 16.092596 -1.3713247 -6.321645 -2.2115588 -2.83038 5.138304 14.344571 1.6657472 16.212639 -15.82732 23.133162 3.0672781 -7.1659718 2.7927046 16.776333 7.1147065 -1.2120197 -5.327978 18.238901 4.9553533 -14.320199 1.9546504 14.410372 10.990814 21.432281 14.257951 0.3129894 -19.058014 3.1881628 -0.16245082 5.169826 -1.5476371 -5.039731 14.921413 2.1072314 7.194882 2.849911 3.5044234 -2.0116417 0.35407627 -10.24662 -8.774927 7.0447826 3.586948 -7.9481792 4.861312 3.2077143 5.3764143 12.7896595 7.882049 -10.709126 6.6473055 -11.702599 -3.0966213 7.389714 -4.296806 -9.180356 -11.072092 -15.104087 -6.424214 -5.338872 3.2173393 4.09427 3.8637345 10.229618 23.721659 3.1521487 -6.3238306 1.6541308 9.682619 -0.7691522 9.275567 1.6317992 -5.4979424 1.6331062 2.1790304 -0.38554448 15.593296 2.5660157 3.5977435 12.0480795 6.4074707 -15.971644 0.4102988 5.072404 15.396104 16.385447 1.644901 -15.2621765 3.066391 5.5297003 -14.467961 -1.0376844 -3.7292063 -4.6689935 4.6783133 -3.6891193 -3.6619296 -2.5263608 -9.590432 5.928304 -6.4737396 6.6632137 -2.309961 3.1492996 -1.6566626 12.530495 2.768023 23.996965 -0.9023989 -2.7461119 -1.8615484 -0.46802396 -8.208825 -17.767118 4.7773304 -20.47171 3.5678315 9.393283 2.0486562 -9.79468 -17.505741 -2.44162 12.818082 14.48824 9.853182 12.929968 -3.9368255 7.2409472 -19.338503 1.5520087 22.163288 8.7349205 7.1040606	1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexadecane is a fluoroalkane that is hexadecane in which all of the hydrogen atoms at positions 1, 2, 3, 4, 5, and 6 have been replaced by fluorine atoms. It has a role as a nonionic surfactant. It is a fluorohydrocarbon and a fluoroalkane. It derives from a hydride of a hexadecane.
49831411	4.9517736 12.825309 -4.0796733 -9.128144 2.4270139 -7.0635257 -16.179247 7.332177 -7.6342263 2.0601878 11.404771 -13.8846445 -1.964819 9.700381 -1.1799904 -2.5713577 7.291185 7.8474226 -15.249012 5.973423 -10.573204 -0.7283611 -5.550639 -18.003214 -1.0455639 4.298606 -1.4760499 19.352184 -8.473618 -7.768116 -0.07986299 -6.1061473 3.67717 10.236671 4.825434 7.188308 0.40976706 13.716173 -4.1619787 2.027231 -7.9736667 -7.507394 5.917906 -6.761112 -8.353877 -3.021383 6.547143 -6.569393 -0.6313902 3.9863894 11.189049 2.2706127 8.807847 3.9991481 -1.6403533 -2.8428884 -4.422454 -5.747897 -6.4966516 -3.58057 0.12733383 -6.655587 -3.195951 13.269744 4.0667257 2.9067452 -1.5514103 -0.17740679 1.3740542 4.5349274 1.6885456 0.6784357 -1.8409867 2.2276418 -2.022469 -3.380532 -0.38413292 15.964523 13.628391 11.521899 -4.5636554 -8.343436 0.91202396 8.095379 2.2630198 -5.9928308 3.908311 3.0516632 25.196608 -11.2768545 1.1621293 -0.9898429 1.4938495 0.28389248 -3.6806142 5.8496146 -4.662015 -0.93249923 -3.1630714 9.728118 2.9897478 -3.7016253 -12.4252825 -2.0447578 -4.6251807 6.8256655 1.5714792 -4.920619 0.3060101 13.528625 -5.087802 -1.008313 -8.9197645 -2.9361153 11.45946 -5.2334633 -0.8745898 5.0601153 5.9442863 12.9294405 8.761322 -1.2743692 -12.443692 0.41141972 10.410491 -19.4732 14.709179 14.868299 3.9500542 10.447681 13.933024 -8.191584 -16.3208 11.250468 15.709114 4.3454895 5.279564 2.9447925 12.055588 5.929218 -7.562486 1.2028162 2.5168016 6.675414 15.368197 -16.563929 -10.234108 16.069565 -10.942936 2.56326 10.286661 -4.562509 -11.917107 0.5012795 -6.5255017 2.3876977 10.068667 8.519015 11.754292 -5.4717035 -10.397931 -1.0048362 -18.303514 -9.981228 6.8750367 -8.079222 18.670784 12.414096 -8.054737 2.2594187 0.8446053 3.7649188 7.790359 -2.6617014 1.8992838 -4.1948857 10.020493 3.8338602 -16.56374 -5.600456 8.754326 3.979122 -8.867548 -1.7747023 10.556892 3.145475 -6.1173353 7.938857 -0.5309162 9.015711 12.34399 7.037706 1.0319917 -1.5987239 -8.73643 -1.4359115 2.107253 2.0579567 2.783901 2.5702586 1.2013769 -10.741577 4.367411 4.0608816 4.5967484 -0.74129194 1.3518901 -3.8646991 2.984455 4.6971703 -5.7574205 4.532509 8.120524 -3.6517758 7.744142 -1.1850741 -5.690262 -4.8719425 -0.30659035 -1.2215915 7.0622544 -8.168202 -12.669996 -3.4640183 -20.446093 -1.5430719 2.1341548 -8.63791 -2.5130408 1.0705671 3.6168191 7.2321444 1.3817215 -5.217088 -0.6634563 3.2686899 8.824941 2.627868 -3.4033787 1.2794813 -0.42392388 -14.572162 -5.447402 -0.045372725 -3.271756 -1.1124676 9.892799 2.4517224 -9.319919 6.577811 11.142824 7.833522 8.956644 -2.5314054 -7.027132 -3.072835 10.290482 -10.505496 -3.9074342 -13.362184 0.4413415 -6.0683994 -6.6669803 1.8658916 -4.5039825 -3.9317849 -5.1739388 -5.6536818 7.2277155 3.015478 -1.9603983 -6.88904 1.7272196 12.456324 15.716444 0.9725194 -4.2043962 -1.9271822 -3.1433954 -6.2588058 -17.040342 -8.909092 -10.535047 2.5753393 9.7348585 0.11231254 4.525453 -3.2338393 8.226093 2.6221473 5.9790974 3.8387794 15.39395 -6.345423 9.03392 -10.886968 6.653378 0.9576014 2.309168 8.276688	Aripiprazole lauroxil is a dodecanoate ester obtained by formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1(2H)-yl]methanol. A prodrug for aripiprazole, it is used for treatment of schizophrenia. It has a role as a H1-receptor antagonist, a second generation antipsychotic, a serotonergic agonist and a prodrug. It is a dodecanoate ester, a quinolone, a dichlorobenzene, a N-arylpiperazine, a N-alkylpiperazine, an aromatic ether and a delta-lactam.
13996685	9.188545 8.724741 2.808279 -3.9701588 -12.584787 -18.969055 -3.4822235 -2.6914315 16.12463 15.115018 11.482454 -8.281338 -10.512594 20.485785 7.777078 -1.1234193 27.638897 -9.217453 -33.343433 12.695064 -7.2958145 -28.282692 -17.731567 -2.8796332 -21.343008 2.0565298 1.9872755 28.517637 0.6805127 -11.128645 7.117959 0.2330212 -0.122863404 16.634525 29.876408 -2.3654122 -3.3314188 14.275086 -5.2506433 -1.8397597 -18.009941 12.423044 17.035065 -6.811811 -4.7805758 -3.4457843 1.9929248 4.4660125 -3.5249603 22.455488 14.340765 -13.227959 14.107144 1.528144 15.153322 16.320295 -6.3842387 18.817623 -6.7388334 -3.0975986 15.889866 -17.5043 -2.5730133 28.447287 -10.992505 -7.549715 10.68657 6.9169483 5.779714 -12.354913 -9.673739 5.5420294 -20.829357 4.5607147 8.845753 -8.053602 -17.87893 24.833479 6.670873 9.278735 -13.425645 -7.121454 -3.245456 14.897447 6.497501 -11.495693 11.23015 -4.8458543 22.628 -7.253478 5.372278 -4.4663115 -6.5673666 4.9593945 -5.4182396 4.37405 10.157434 7.662807 -4.7291517 -9.958527 11.260066 -14.107321 -17.255415 1.0110292 15.857378 13.147809 -11.156347 -12.3674345 -2.5313218 18.025297 -16.696383 10.520603 7.235326 -5.039183 24.736984 -14.155291 -5.4205832 3.5982041 17.412342 17.137133 8.719859 8.052377 -11.970153 -7.409017 15.7945595 -34.960983 25.241938 12.099646 -14.579253 20.46501 -0.44872963 4.1446424 -25.782648 18.23529 30.5339 9.746188 10.328978 2.8579535 25.190716 22.048203 -15.1603 -2.8355396 3.1344473 8.540236 20.384302 -18.96932 -16.884779 21.112383 -15.891296 -0.61778474 -1.1036959 1.9367094 -17.157057 7.525473 7.2454014 5.2637796 19.228762 16.110136 27.702627 -10.303117 -23.774933 2.8311727 -14.02373 -5.9369664 -13.95335 0.6094007 39.36463 14.746455 -22.5144 -7.0327964 13.074045 21.825537 5.692336 1.8142571 -7.9399843 -3.649324 10.384662 23.009394 -6.9394736 2.3786633 -13.722311 5.1663404 -20.707022 1.8857344 5.2965875 -2.3241944 -3.5172534 -3.9393368 6.056749 0.36494508 13.446974 10.70596 8.5738735 -2.0751333 12.464322 8.68049 12.8998995 -2.3416321 4.608944 8.993851 3.7093616 4.6446185 10.612046 24.022894 8.567893 5.3196435 8.335407 0.27900016 4.706396 14.583828 5.278608 -6.6815643 -17.574045 -14.460161 -1.2495422 11.331458 1.409071 -3.5206888 6.6138673 2.441394 5.7045636 -8.73583 -8.254354 8.611733 -4.3654413 -19.720835 -12.192827 9.232675 8.556134 12.3821535 3.9913907 5.2689214 6.9774747 -0.093122125 0.078690715 6.780512 14.279706 0.19328056 -16.782097 -19.562853 -7.918598 2.1850731 -8.067451 2.7579763 0.23774512 -0.872664 -0.54928744 2.3433416 -9.103208 -10.5521555 5.0027075 5.831387 -8.621835 6.3603554 4.3421535 17.676373 3.2998416 -17.090319 -1.492986 5.6683435 -16.820175 -0.7367882 -3.3701353 -1.7549934 -3.5968847 -11.137047 6.451222 2.685835 15.713275 -4.24864 2.9434085 -3.940199 -3.027364 14.299033 22.959352 8.0306015 -6.264498 -3.0631912 -0.51278 -0.5001104 -15.036833 -7.901978 -3.2897599 2.952023 5.8989587 -16.798164 -20.118397 -6.986252 21.927483 8.928246 13.348316 -9.537247 36.731087 2.4918544 -4.352294 -33.483658 -0.5286329 -6.585634 10.443848 10.350467	Astragaloside I is a triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2,3-di-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has a role as a plant metabolite. It is a triterpenoid saponin, a monosaccharide derivative, a beta-D-glucoside, a member of oxolanes and a pentacyclic triterpenoid. It derives from a cycloastragenol.
51351706	-4.752728 31.51642 12.40598 -10.457425 0.51072 -72.129654 6.1445265 6.73608 38.280327 22.050444 5.651545 -24.336529 -26.559902 28.193445 21.172497 -17.73372 21.717287 -26.478775 -93.78726 35.674084 -22.17564 -54.769485 -44.15853 -27.26121 -38.478313 7.06612 10.341953 39.32706 -1.7090964 -26.170563 5.369715 -5.0733075 11.763842 33.386833 70.106094 5.0799465 -15.654405 41.079277 5.81934 -1.758848 -32.780277 10.287981 -9.318406 -6.307989 -22.455347 4.3273196 -1.7769772 24.775026 -3.3515315 73.82663 34.488377 -15.19645 41.318027 14.285151 58.4729 -5.1022687 -15.491938 27.303747 -16.69105 -16.965433 17.973387 -33.087753 6.982831 34.08614 -23.459538 3.6063197 17.070107 8.345843 7.374761 -24.962059 7.412973 21.363253 -47.699635 20.62313 -1.985631 -18.583845 -65.1484 44.00147 0.14096636 4.841468 -36.67241 -23.556845 -19.873674 13.227331 18.482677 -7.6492653 35.841454 8.237909 36.82044 -16.12757 -5.6598625 1.5405556 9.719722 10.014547 -7.8696685 -17.080816 36.68767 8.436752 7.5379586 -11.911687 38.175438 1.4331474 -53.766354 -6.7704773 22.415598 18.586885 -3.1820362 2.7805636 13.003464 25.31173 -31.063728 21.495136 0.6482069 -7.9816694 48.09337 -34.323868 -20.109974 19.26441 41.765114 39.195377 43.57367 14.714 -37.663925 -5.7608523 22.94083 -83.643074 65.957344 38.68097 -43.384823 37.530964 9.280524 10.611492 -51.589123 61.72589 82.80164 12.600676 20.625198 -5.9243255 71.48947 54.383427 -35.559246 -0.17603743 9.928558 22.946548 83.00038 -50.697704 -28.283283 62.269627 -58.749615 11.522922 27.891747 13.806396 -50.548237 19.1393 2.2950768 20.919819 68.575676 50.279335 82.839554 -20.65242 -74.7272 7.5158544 -36.62805 -11.584572 23.711025 -11.346028 98.91259 35.29173 -44.570797 2.1395068 32.981445 50.744926 27.289766 -6.5494485 -17.89764 -3.511083 59.759132 50.840866 -15.053063 -14.181021 -35.890198 8.957596 -40.08068 -0.2607217 15.21424 -7.44065 8.126092 -27.22699 12.542915 -1.1539117 23.543272 34.624447 12.109551 16.695118 2.8613665 27.720093 13.08564 3.1344376 6.6032653 12.643751 -1.84864 -5.219684 26.210625 52.69006 19.710014 -5.4487014 -7.230618 -1.7457756 2.8996768 31.754753 1.1904812 -6.664898 -27.455654 -22.95179 -15.490586 26.119705 -5.3804426 2.4911494 28.610468 -22.329302 -11.669112 3.0230765 -8.921106 36.493374 -28.133408 -28.484964 -38.474304 13.1016 15.083767 19.581154 2.2425778 13.22356 4.133009 -1.6837258 -3.9834926 4.911327 45.16096 -9.571863 -51.89934 -29.016363 -11.612629 -0.28030875 0.46097317 -13.491184 29.529428 11.4780035 2.6699247 -26.05015 -11.514156 1.3332775 15.092104 10.315849 -17.865248 19.979721 24.070324 26.736105 3.9742868 -58.057022 -25.824194 10.666809 -25.887098 -31.399487 4.301332 -5.144905 12.222198 -8.559556 28.754963 20.549475 36.79957 -11.088801 -1.6548728 0.76915586 9.572248 1.181322 55.872547 56.311684 -6.5165606 -26.026573 28.584324 21.270233 -5.180454 -3.4065447 -2.872984 -1.9114041 40.604755 -33.353916 -20.233606 -17.391008 50.481907 17.140722 24.346588 -16.60257 63.167328 -5.2248297 15.58064 -55.962696 -8.76035 -6.420546 31.061476 17.155262	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man6GlcNAc2 branched octasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
70678574	-2.0694585 5.564313 2.7240644 -1.267584 -0.75147086 -20.880497 1.5968925 1.018148 10.360719 5.177559 2.4375963 -4.748526 -8.430329 4.259196 4.990093 -4.97173 2.528666 -7.504925 -20.015394 10.748103 -8.534116 -13.967681 -9.8509445 -6.2228727 -7.1199727 1.1306971 3.1375687 6.2345653 -1.5503446 -4.5032606 -0.47465095 -3.1002817 2.1576805 9.810488 13.622235 1.7197876 -4.704597 9.270895 1.8168794 0.82527655 -8.821141 4.1072974 0.0478239 2.5682087 -3.7181091 0.06493733 1.380834 3.8089771 -3.9804988 18.059313 8.222981 -2.095201 10.96069 4.2046957 12.554624 1.7028697 -4.8687367 8.043689 -4.870345 -2.3089724 5.6842117 -5.7566156 -0.022667252 3.5736325 -7.9963803 1.6320779 5.43784 4.070337 0.77444696 -5.864838 2.2734475 3.3047843 -9.389922 1.7167742 -2.5021002 -7.9561496 -17.607103 9.933613 2.1538584 4.6692038 -7.9335647 -8.99058 -5.6119347 2.9522798 4.7353086 -3.1673608 4.3078833 4.8294225 7.1324425 -1.1068997 -1.2272929 0.39366272 -3.4907126 5.4930944 -3.2787368 -3.257445 11.032993 0.4625592 -0.93610007 -2.7048354 6.1965685 -1.2359385 -13.188764 -0.03103979 7.3163753 2.425269 -3.2547781 -2.4491553 1.8455405 4.2461476 -10.633644 4.9859395 3.2334116 -1.7348727 13.089751 -7.1763315 -2.0640035 4.9033985 8.475439 9.67887 10.068322 1.4761596 -10.287832 -7.1120872 7.3966227 -16.169876 16.057875 6.825945 -9.522066 7.3220778 1.2363648 2.8443425 -10.651701 15.18113 17.161684 4.01361 7.3571973 -4.0485497 14.974739 11.929758 -7.247477 -1.1883733 2.53674 4.2097034 21.018452 -7.051828 -6.3913198 14.699167 -8.982795 0.5128565 7.748596 1.9271102 -6.117569 -0.09473765 1.6885117 4.6556935 16.003387 6.4559507 16.034233 -3.2123585 -17.05114 1.5614344 -8.783268 0.854972 4.7445474 -5.1214733 23.847425 6.2969337 -12.906232 -0.35370684 8.852437 10.158139 8.147162 -0.864928 -2.5832906 0.47092313 13.188127 14.07537 -1.7665938 -2.5798645 -7.45141 5.3903656 -10.076775 0.4832582 0.4999532 -2.330317 1.3389987 -5.2805624 4.022677 0.4844915 8.1185465 6.823355 4.187394 7.1889243 -1.3765731 3.8709712 4.652241 1.4999828 0.6533881 0.754863 -2.2598624 -4.818366 7.027882 14.433793 4.4161415 0.86480904 -0.08038515 2.140201 1.5217857 9.427805 -0.7527168 -2.5810347 -7.240145 -2.2411342 -2.3211372 6.544337 -2.7420235 -2.4922252 2.5733404 -4.141045 -2.6769385 -1.026393 -3.8384578 8.779382 -3.8309798 -9.819395 -6.14487 4.331898 3.2790458 4.6241136 -0.25875467 5.7331405 1.6266396 1.9934121 -0.8134556 1.4620695 9.860931 -1.4128945 -11.985058 -5.18085 -1.0443212 -1.7377583 -1.7014048 -2.2750876 6.0844107 1.5458634 4.676534 -5.385698 -3.4373171 -2.684947 3.4082723 4.095966 -4.8511252 5.1068816 2.8137035 7.1616044 1.2183527 -13.660159 -3.4985037 2.924383 -4.281158 -6.0368156 3.2403293 -0.35050598 0.4703803 -4.3169346 4.224526 6.815084 9.174503 -0.28969184 1.0830218 0.036162727 3.1381195 5.794943 14.82203 10.181958 0.38155502 -6.6449747 6.550786 4.509732 -2.0788965 -2.7684612 0.71085024 1.4551996 11.452443 -9.791517 -2.5482483 -3.623274 11.884615 3.3033514 9.710181 -6.6247225 16.183765 -2.715781 2.7295644 -14.517008 -3.5088618 -3.7789447 9.952454 3.708727	Chondroitin 4'-sulfate anion is the organosulfate oxoanion that is the conjugate base of chondroitin 4'-sulfate. It is an organosulfate oxoanion, a carboxylic acid anion and a polyanionic polymer. It is a conjugate base of a chondroitin 4'-sulfate.
126843447	-2.4826038 13.842057 6.4531946 -1.6181428 2.7818525 -34.201675 2.1499047 1.0767218 18.82379 6.520834 -2.1592667 -10.080937 -17.186037 11.227167 7.014353 -4.939842 7.9404726 -11.430403 -41.006367 18.532915 -10.581442 -23.089558 -17.60059 -11.6086035 -15.6554985 6.239722 2.2245302 10.824763 1.0158472 -8.704923 3.1202595 -2.2762156 5.698785 15.799597 29.664366 0.66932034 -9.384335 19.4617 2.8588145 1.744776 -19.55238 3.3898695 -4.170232 1.79522 -7.0506516 0.49601462 -2.7282736 11.75856 -2.0135806 35.08745 11.278635 -4.1477532 15.949636 2.0046325 24.131186 -0.008648008 -5.6608276 13.554183 -5.6694508 -4.7579446 4.5418653 -13.725006 1.7514223 11.599781 -8.531911 -0.6405431 5.6638947 7.009069 -1.5288061 -12.015537 1.292381 8.251568 -15.128711 8.62236 -0.1787405 -11.16997 -26.678242 20.988565 -1.8532443 5.8068132 -15.123103 -12.712012 -7.574986 6.3952565 9.091558 -3.2818236 14.440672 6.2050242 14.876521 -7.297392 -1.3350025 -0.24912493 -1.495427 3.840668 -2.7791963 -10.3346815 12.44291 4.474152 1.6733127 -3.4538343 15.972475 0.018916756 -21.980553 -0.59767187 13.661141 8.6308 0.063347325 2.2836816 3.4143057 8.483606 -12.330872 11.295911 5.9457026 -4.112793 24.231058 -16.23707 -7.1841455 8.521307 17.965515 14.9878235 18.20021 6.5642366 -22.106386 -6.267012 9.125494 -35.108776 26.911669 14.44172 -20.619211 13.542734 2.4629736 2.7642834 -17.591358 26.124582 36.69651 8.328749 10.193674 -3.9419572 26.484406 21.43945 -15.748299 0.6601619 7.1355095 7.380028 38.03167 -14.9424715 -15.30849 28.808084 -22.786182 5.510587 17.476099 6.7977314 -13.820866 5.175815 -2.9728055 13.325645 32.153778 17.834166 33.385376 -7.1961994 -31.0868 1.9952958 -14.311803 -2.1114438 11.17165 -4.4617624 48.746124 13.447244 -16.6378 0.7492727 13.9109 18.848007 12.983141 -5.605849 -5.0223255 1.1878593 22.833286 19.423882 -8.677611 -5.743164 -16.872974 3.761011 -18.093082 -1.2795588 4.823911 -4.455008 6.0845 -14.254806 6.246603 -0.42188767 12.627525 11.643894 3.0890489 11.132783 -0.37733817 12.750593 2.706963 3.734584 4.4543476 3.0558794 -0.5880561 -2.308442 10.399876 23.082184 9.337667 -3.466797 -5.3097315 2.059304 -1.3385292 14.231185 1.8230627 -4.325153 -12.47727 -9.622953 -7.427505 13.140989 -5.346523 -0.3307385 9.098571 -11.170526 -5.1387734 -3.0188854 -1.1576898 16.068974 -10.656301 -16.931507 -17.330698 4.057917 7.121018 7.785582 0.6381942 5.76568 3.5901396 2.5624714 -4.2267847 3.2754273 22.06884 -0.5067247 -22.310555 -9.064965 -6.308367 -4.4272695 -0.95214623 -1.9814823 14.860125 3.8245237 3.1136801 -11.883446 -4.2037735 -2.2963233 7.14641 4.565132 -11.167979 9.791291 12.158801 13.745808 1.3963163 -27.860067 -11.588943 5.413538 -11.938275 -11.282733 4.7987123 -2.062972 5.6013637 -8.160889 12.942011 6.1055007 16.021072 -3.1776059 -0.9513101 2.123598 2.5817635 1.3572073 25.878656 26.027723 -3.0361733 -13.142438 11.407586 9.2017765 1.6509875 -7.9348674 2.2838047 -2.2031949 18.231329 -14.367601 -9.221679 -6.9329095 20.549294 6.438011 8.428872 -8.887329 28.910345 -2.137293 8.410305 -24.44048 -2.2869163 -7.4331994 14.19912 7.350346	Alpha-D-Glcp-(1->4)-alpha-D-Galp-(1->4)-beta-D-GlcpA-(1->4)-beta-D-GlcpO[CH2]5NH2 is a beta-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucosyl, beta-D-galactosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->4). It is a beta-D-glucoside and a tetrasaccharide derivative.
5282290	6.1721506 12.436442 4.05747 -11.767854 4.9921713 -11.395748 -6.0888777 11.818362 -7.862148 7.543158 12.053755 -13.634477 3.0188198 -5.080314 -3.5142875 -7.261337 0.5068 11.543658 -19.902485 0.66260225 -9.83282 -6.431041 -0.9172035 -22.601336 -6.823262 12.316109 -0.32550392 17.607868 -11.814921 -11.262363 1.665127 -8.4592495 -2.758376 11.173606 15.612814 9.985713 -8.223617 25.919575 -3.5525215 10.982358 -4.866721 -14.175477 -3.1689794 -7.478807 -20.59216 0.17709108 -3.4341824 6.8636785 -1.7430527 11.309259 14.794493 6.355966 11.06968 10.494423 9.849576 -14.429086 2.7195826 -3.4312441 -1.692781 -8.384061 -3.7108612 -19.046412 4.3465395 24.481083 9.07445 2.0270545 0.5101011 -3.4262116 9.945473 -2.3200612 0.37242892 -0.56355906 -12.105793 11.715417 -4.450257 2.1813285 -5.8981123 13.393502 4.032551 4.975473 -12.702463 -3.3188548 0.12864318 12.804223 3.1379755 -0.4635262 8.044945 7.825578 24.519732 -12.908793 3.7022357 10.96553 11.417392 -2.1681824 -1.8694628 -2.3677192 6.6741276 -2.850052 12.679918 13.169391 11.787245 9.925291 -9.922691 -1.9309647 -17.387165 7.6507654 4.961648 -0.44486415 7.057536 19.287527 -9.745561 7.6848426 -17.05364 -2.5230093 3.869825 0.24348804 -5.1622777 6.1989 11.957536 16.226847 22.511492 6.0617433 -14.379665 -0.91860396 8.821284 -30.117167 17.452877 22.108028 2.2748277 15.885629 22.191921 -12.419301 -8.927575 11.247293 16.759035 -4.4178934 8.75978 6.664577 26.693466 3.398803 -11.721661 1.3808757 -0.5530085 9.342362 22.38341 -29.56973 -9.058335 24.343313 -18.800138 3.561036 7.8515835 1.6680542 -14.516145 4.443908 -10.395885 8.888389 13.785542 22.356745 29.860699 -3.8179755 -21.304152 3.8368857 -13.963702 -13.522961 14.886165 -0.25391486 14.667498 17.728313 -11.580549 13.515903 10.53829 17.210358 -1.2865988 1.3105887 -5.071314 -2.9429162 28.30226 9.978097 -20.916317 -22.789904 2.128565 2.5920835 -9.1660385 1.5024111 14.782892 9.366835 -2.2067208 0.7711672 9.759052 14.7075815 5.543811 25.870768 -3.0256526 -2.2320223 -1.5555338 3.3419876 4.0043955 12.4775915 7.3586407 3.1903913 -15.500263 -2.88622 8.397348 8.503335 5.150727 -11.490639 1.1340702 0.67775345 0.8398255 4.220544 -8.8668165 -1.847332 8.915833 -17.067743 -0.17118591 -0.48044986 -11.524543 -3.234056 19.3445 -5.2600274 -7.4464197 10.871805 -10.911366 10.417941 -34.5357 2.703772 -11.456513 0.9538238 -11.23288 11.869968 2.5592654 6.2552867 -10.96599 -10.026493 1.9110277 2.6886997 24.584564 -0.87551177 -9.512766 -0.13141078 -0.93664193 -3.586059 6.6878057 -5.365864 7.5541744 4.648444 3.7018769 -4.5059605 -5.745134 15.003589 12.03376 -1.8547199 -1.5897102 1.7462192 3.6520772 -4.5588636 11.235391 -17.58211 -11.868398 -7.3351946 4.5040865 -11.1351 -1.0831106 -9.187905 14.190361 -1.6503934 2.211703 -10.491133 13.717396 -7.4496 -10.0204525 -4.810294 5.4095917 1.489076 5.0745864 24.011105 -8.162116 -12.508125 13.093235 -6.071459 -7.1846128 -3.467856 -8.079526 -4.9298277 17.00317 5.86816 4.684185 -5.406274 11.891109 8.581169 16.077442 3.0534964 12.55316 -2.2216988 9.197542 -13.396569 7.4692135 0.6185219 6.9667506 11.184733	1-palmitoyl-2-oleoyl phosphatidylethanolamine is a phosphatidylethanolamine in which the phosphatidyl acyl groups at C-1 and C-2 are palmitoyl and oleoyl respectively. It is a phosphatidylethanolamine and a (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate.
5886	4.2318783 22.01758 0.92641604 -1.0107423 8.585983 -28.832365 -4.0267158 13.5055065 12.251887 9.726884 9.173468 -14.853686 -6.888101 16.212084 7.874578 -6.2801557 6.513475 -3.5970197 -33.852802 15.850214 -13.213136 -14.820898 -21.828598 -6.3918576 -13.466741 2.968963 -4.2149963 11.720829 -0.39925256 -13.980335 1.2245576 2.7505279 6.4515257 8.275027 20.374401 0.57838047 2.4702544 13.842165 3.8594847 -6.009961 -15.003074 8.141962 -5.549049 -6.252885 -13.357298 1.0060294 6.378957 -0.19163747 -1.675703 8.458052 17.30748 -6.219185 10.265068 8.324291 16.201372 -4.969286 -6.347646 -3.3197908 -12.999737 -8.90905 5.684834 -8.382778 6.612672 9.867689 -9.231206 3.3179107 1.2808994 2.155356 1.7111938 1.6107839 1.6724885 5.234378 -19.08768 5.736961 -0.87953144 0.71073085 -20.34681 12.753989 2.66639 8.581421 -2.9787798 -10.298699 -2.01669 4.715756 -3.456414 -0.031472784 15.319601 3.9223878 10.8033285 -8.670502 -5.5168157 -5.8097086 4.8367453 -0.3479968 -6.205219 -2.5968544 13.453 -3.358858 1.32283 -3.5750792 9.268158 3.4303157 -17.046923 -0.43797696 5.9910784 -1.4658588 7.819311 -2.95748 5.8329954 14.367355 -10.231824 0.13349202 -4.5202274 -3.7815526 21.661987 -5.3126163 1.4600354 1.0282419 15.764529 11.381 16.515497 -2.6749172 -26.91609 1.1199903 11.769883 -21.52297 27.760284 12.374376 -4.903499 15.081061 7.2184935 6.2504826 -18.411451 19.637632 31.752401 5.4396567 10.577841 -4.6183295 20.38209 19.228165 -0.0053370893 -1.7573496 6.0654345 9.6495495 28.031208 -12.615933 -6.836668 25.159075 -21.914558 4.351664 20.859766 1.0470836 -26.65884 -0.14291807 -4.777158 7.784933 22.760233 15.581277 21.045599 -11.238899 -11.321392 -0.5230747 -21.112772 -3.4284322 8.181641 -13.047991 38.469322 8.042681 -11.726319 -3.9937525 9.397417 5.953837 17.645308 -7.034911 1.3015388 -3.2287202 17.018974 4.4267907 4.530921 3.2977855 -4.755641 -0.30614722 -7.8676405 -8.369785 12.523459 -3.696687 -0.831455 -7.102975 -0.24424465 -7.9588165 19.725878 5.1220417 2.562777 0.20162952 -6.9934087 6.591087 2.219145 -5.562262 -4.4945517 -1.6375175 -3.714817 -11.943283 10.7327 16.376383 9.504033 5.4366584 1.7979003 -5.554125 10.894562 14.708111 3.448625 5.2601194 -3.7993486 6.4826236 -1.6025684 12.095938 -0.007987648 10.022608 10.308618 -6.394483 -3.563845 -18.435925 -7.3257365 6.144881 -8.754711 -13.148775 -7.4064264 -4.6867766 7.237524 -4.9739923 0.81922185 11.09907 -0.4743203 1.3148359 -5.4121284 0.08219494 13.551709 -4.3876286 -7.7788954 -6.868062 1.2575054 -7.3346276 -7.789624 -1.2284144 10.289649 -3.4175828 2.0372949 -7.7102337 -1.1427308 -4.6566534 7.945535 9.09628 4.636651 2.7224293 3.6829233 14.509626 -2.6907892 -22.204813 -6.964204 -3.4489157 -8.451023 -7.205009 -2.0505843 1.5051615 3.740867 -5.9882383 4.1663113 6.0509243 2.5519702 -1.150837 1.3752586 7.585137 11.31529 -4.171525 22.682432 8.939622 2.5837884 -10.787726 -0.26555434 6.581292 6.8973513 -11.905111 -6.0320454 0.5908593 7.4216423 -16.514051 1.2923483 -9.776726 6.1668954 -5.934523 6.9619336 -6.39848 14.719726 -5.8352942 5.451261 -13.472179 -6.2130537 4.240943 6.5775447 8.535025	NADP(+) is a NAD(P)(+) and a NADP. It has a role as a fundamental metabolite and a cofactor. It is a conjugate acid of a NADP zwitterion and a NADP(3-).
10393	-0.9842117 2.0299697 0.5747051 -2.383119 1.5376165 -3.3716202 -2.5739262 1.8253236 -2.6066465 1.8828533 2.1799757 -3.5644362 0.71776885 3.7797782 2.0889864 -1.1219224 1.0900898 0.7501116 -3.8591 1.6793776 -2.5962307 -2.1270516 -0.54214627 -4.542467 0.78923655 0.27340385 0.1062587 3.5907488 -1.9034193 -1.554759 -0.6246512 -1.0743468 0.830022 0.9257518 0.51051706 1.8983687 0.5961471 1.7187326 -0.55687684 0.15684497 -1.5963469 -0.118247904 1.9170142 -1.866059 -1.4969201 -0.6888466 3.4880524 -0.5885642 -0.0896245 3.0389824 2.1400878 1.0733732 0.95265216 1.1530169 -1.6566812 -0.4653385 -1.5897309 -2.3276703 -1.2975532 -0.37175578 -1.898641 -0.81296456 -0.010002917 0.86359537 0.3523507 0.32530802 -0.6961759 -0.6847435 -0.7431145 0.8861898 0.4862211 0.79653174 -0.22542956 1.24106 -1.1166728 -1.7527415 -1.6688801 3.8118675 2.185807 1.9749517 0.73597586 -1.7996414 0.3240779 -0.85704786 -0.29599229 -0.118827306 1.2532965 -0.6004474 3.8393693 -1.2726252 -0.17193209 -2.338722 0.18689162 -0.39868265 0.6216395 -0.13944393 -0.056937158 0.45135152 -3.2960086 0.34367 -0.20254555 -0.9300287 -3.2360914 -1.5113976 1.9203737 1.1861234 0.4493606 -1.0827407 1.3356259 0.47448412 -2.1480632 -1.8600572 -2.3004344 -1.5694928 3.2801337 -2.561103 2.3924198 0.131607 0.24376103 3.3358247 1.2468653 0.609883 -3.4439418 -0.71834344 3.3446074 -3.202681 1.610349 3.5651517 -0.13915505 0.6082208 2.5627425 0.34459275 -3.2294903 0.2341225 3.4304192 1.9520651 -0.8840412 -1.487512 3.0895717 1.8904777 -2.152004 0.4846114 0.40220863 1.9256071 5.126623 -3.8187296 -1.1155065 1.4442439 -3.7737744 2.0900316 4.887108 -2.393301 -5.0330534 0.80570984 -1.9551079 1.2348632 2.4162579 1.2019533 1.6860405 -3.06636 -1.6304137 -0.32498705 -1.2159284 -2.1835845 3.2477741 -0.6502591 5.313474 1.6091017 -1.1626123 -0.956619 0.5312538 0.898633 2.9571657 -0.37192702 0.6104278 -1.6364241 3.1597276 0.19986139 -3.7838538 -0.67260253 3.24759 -0.9228574 -3.8091881 -0.6840832 2.3259087 0.11482156 -1.7584645 0.6467111 -0.73658705 0.6275216 3.8674798 0.271411 -0.5399049 -0.15599735 -2.444984 0.42607862 1.5238893 0.5678792 0.12149383 -0.51695454 -0.40528792 -4.599915 1.2794821 1.9630687 0.34629008 -0.548842 -0.2885997 -0.71670777 2.7362795 1.4881744 -0.436839 2.7655272 0.8593504 -0.75644696 1.1777875 0.33715755 -2.2210534 1.2607365 0.6283132 -2.569156 0.42845047 -3.6285994 -3.3320923 0.021074891 -3.9862282 0.17790596 2.0722811 -0.14321071 -0.24976498 -1.84135 0.94932944 3.472719 0.46496785 -0.9978246 -1.6326497 0.09068565 -0.05334422 0.6973385 0.32580522 -0.22051522 0.19489682 -2.0485113 -0.9247502 -0.2581959 1.2178755 -1.0672895 1.1703287 -0.2972195 -1.7983724 1.5005513 1.511698 2.814329 0.7806329 0.2634232 -1.2142346 -1.1521213 1.9601091 -2.8749254 -1.1690519 -2.9574842 -0.4739003 -2.1212323 -2.5966005 1.4317898 -2.2285957 -0.49343085 0.6361325 0.26923847 1.2298982 1.8433745 0.29188198 -0.31090006 -0.058723852 3.2290182 5.115561 -0.31937438 1.2635729 1.6220368 0.53764826 0.09071101 -2.9761734 -3.7360322 -2.1337612 2.0990047 3.079916 -1.9662167 2.1179361 -0.3871871 3.4838824 0.80916077 1.0223643 0.70454675 3.217518 -0.8462031 0.83583736 -2.6452062 1.2162454 -0.890658 1.2553511 2.3292613	2-(4-hydroxyphenyl)ethanol is a phenol substituted at position 4 by a 2-hydroxyethyl group. It has a role as an anti-arrhythmia drug, an antioxidant, a cardiovascular drug, a protective agent and a fungal metabolite. It derives from a 2-phenylethanol.
5281803	-3.0205317 2.6066163 -1.5733461 -3.2183728 0.41424587 -8.327169 -6.3983817 2.4101553 -0.67473084 1.4167165 7.6319366 -8.790941 0.5507196 12.044292 7.8109145 -0.7408858 5.8170524 0.6126174 -12.244787 5.511838 -3.5090942 -6.0885577 0.59615576 -6.08084 2.0283399 -0.88219887 -1.327799 8.213402 -2.9683497 -2.5480814 0.09727883 -0.34072655 4.6011295 3.7569988 0.96895003 3.8884106 0.27091643 2.2417946 0.92382604 -2.2901177 -0.8911631 2.1994011 -0.51539123 -7.7237706 3.7293043 -3.8929818 8.578555 -4.8461633 1.9141322 7.605715 6.7179666 -0.69277775 3.34492 4.1956987 -2.0449073 2.522251 -6.617847 -5.226224 -3.7666392 -1.1886514 -3.3778021 -2.706784 -2.7486665 1.7380025 -0.8128165 -1.3389266 1.3549546 2.0372338 -1.2857311 5.5473356 3.0885966 -1.0468662 -0.15314926 1.4921259 -2.9054966 -4.939698 -7.6268907 11.535841 8.40151 8.238434 1.2562243 -4.861655 0.19832379 -0.23532668 1.3233817 -0.87502825 -0.79297173 -3.3057024 10.795505 -4.55876 -2.2835155 -7.284669 -0.558551 -0.1995347 2.8492444 1.2454695 1.9478524 0.7821721 -4.5908327 0.44878975 -1.5691336 -8.529738 -7.6797204 -2.4321072 6.2502546 2.0502238 -0.23095262 -6.4030433 2.806655 -1.7545013 -4.910522 -1.9206654 -3.1509275 -0.5432582 8.320504 -4.779128 1.5297467 -1.9576062 2.5124881 7.5909286 4.838134 -0.16510926 -5.0599737 -2.050423 8.364524 -7.2479086 5.263555 5.778468 -4.9331884 1.9926273 2.864747 1.6818944 -7.4738846 0.2623115 10.792949 6.0135 -1.9461529 -4.1987777 3.1151142 8.58985 -3.9924586 -2.2861586 -2.6735291 5.1203456 10.297428 -7.2443295 -1.1746742 -0.058030516 -6.5498004 1.0276705 9.417294 -3.2230632 -14.643608 3.136851 -3.8758872 3.0547068 6.3771477 0.89907765 -0.12177099 -8.939282 -3.139615 0.36578906 -1.7243489 -3.6170962 10.028553 -3.293637 11.186351 4.656476 -2.3895855 -4.7765946 0.22448574 1.959331 6.6738486 -2.644737 1.9743048 -1.7680014 4.063572 1.5016496 -4.4495544 3.59917 5.0228205 -2.0773156 -9.412366 -3.950794 3.9184515 -2.4298253 -5.7856812 3.8862424 -0.8346646 1.8781278 4.829508 -2.1913464 1.2846744 0.75444055 -7.3756137 -1.5761838 4.4262524 -2.6845489 -2.1939163 -2.1874013 1.8688977 -8.686441 2.3753414 3.4994805 -1.0575594 0.2110722 -1.9135205 -1.8662095 5.204975 2.4634998 -2.1384206 6.759592 0.27611667 -0.54724234 4.622582 1.0582365 -1.1559454 4.9264226 -1.6004844 -4.1549277 2.42517 -8.777196 -5.81461 -2.5393968 -5.88835 -1.516206 8.698006 -3.1468565 1.7636138 -5.9331183 3.5979273 9.708457 2.8560417 -2.922189 -4.6362886 -0.32859048 -3.17075 1.7773952 0.69469875 -3.2484243 0.5125623 -6.2385454 -5.652496 0.33914256 1.9591753 -2.4723916 3.66454 -0.54388225 -2.94641 1.722751 1.2253838 5.995356 3.857722 0.1905734 -3.9079344 -0.8651935 2.2476938 -6.190011 1.5654975 -6.821057 -1.0756718 -6.0591984 -5.5569067 5.95665 -8.146842 -0.120789975 -1.7474735 0.8537018 -0.07003678 6.000257 3.6403532 -3.1897502 -0.3602832 10.517442 10.360993 -2.3806717 4.716323 5.2649693 2.5844777 -0.8320872 -9.417892 -7.0620046 -5.597015 7.4530787 6.0249314 -5.832238 3.6401763 -0.06783213 8.425811 1.9250726 0.14454508 1.4861639 7.8480015 -2.0115914 2.4589338 -4.9266963 2.4932215 -2.6406558 2.06707 5.4058275	Pratensein is a member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 5, 7, and 3' positions, and by a methoxy group at the 4' position. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a pratensein(1-).
118797952	3.7916625 6.4646316 3.8962133 -16.22117 3.597149 -9.839767 -4.7353067 11.102585 -11.210312 5.6151547 9.755935 -18.202251 1.253634 -6.1863112 -4.3537893 -8.01429 -5.340783 8.312362 -16.46329 -1.0645555 -12.838091 -8.030539 -0.82360226 -25.303308 -4.52203 15.215014 2.1041825 14.899352 -11.044654 -10.420014 3.286147 -10.469689 -2.8662698 11.42146 12.878671 11.412667 -11.336412 25.756187 -5.5709977 14.261115 -4.447103 -18.45019 -1.4750292 -3.9406385 -19.058155 -1.4098858 -5.81606 7.948792 -1.2428997 15.123093 12.719796 6.8627424 10.513189 10.563268 9.379558 -13.475225 5.056194 -1.0913937 1.0607691 -6.089638 -4.281989 -21.477674 5.313886 24.335203 10.990553 1.6022502 -0.19583501 -1.8232982 3.882605 -2.9793596 -2.3254375 -2.939055 -8.928078 10.7242155 -5.112334 0.4180612 -1.6771269 10.794291 1.9398657 3.0341933 -14.704384 -3.0905027 0.691312 13.704887 5.62593 -2.3482358 8.452845 6.0038533 24.55115 -9.429323 4.901961 11.68714 8.91144 -2.292627 2.969861 0.47895607 1.2121679 1.5721642 7.909234 15.378201 9.902457 9.830846 -9.674141 -2.0649915 -15.040621 8.432514 1.4649634 6.0687175 5.8430495 17.232607 -9.835514 9.088668 -15.22824 -3.1186728 3.5556974 -3.564364 -2.858517 8.652616 11.358237 19.218538 21.013184 8.963475 -15.327131 -0.10559158 6.6687665 -25.517994 13.559372 21.188017 2.3397038 9.77528 22.748013 -11.966762 -8.259083 9.284531 12.258771 -5.9471674 7.508865 5.3594275 26.737318 -3.8105557 -13.883879 2.0390005 1.7182494 10.16464 20.86077 -28.88518 -9.50625 19.891336 -15.353571 3.0722194 5.6237626 -0.83277977 -13.413336 7.2220454 -9.517873 5.2738023 11.564316 19.512598 27.157177 -1.0177363 -17.853706 3.1374063 -11.62835 -15.39344 13.440319 3.0478776 12.444245 16.625751 -8.543323 13.609193 6.636967 17.920458 -3.365192 1.0146599 -6.336933 -2.8263555 26.617416 12.771492 -26.192629 -28.512562 2.7798362 2.3641813 -9.066723 4.6885114 14.652504 8.964469 -3.0620968 1.822144 11.143373 18.907043 5.228427 23.986202 -7.4784317 -2.2861536 -0.8159081 2.2534163 0.8621578 13.612696 9.959188 2.72936 -11.807339 -1.8678344 7.610989 7.959666 3.2334547 -15.871279 1.4568486 1.1102251 0.5592895 1.514492 -6.3807664 -2.7123785 9.040308 -16.198036 -0.69552034 0.1556933 -14.413816 -2.567102 15.806939 -7.3784227 -6.451642 10.089052 -9.399325 9.067294 -34.28464 3.9579935 -9.923736 1.6680206 -13.668943 16.097595 -0.8949778 2.6961427 -12.009687 -8.450445 3.4565926 0.20334172 20.445145 2.0664914 -7.9847035 2.9877763 -2.179286 -6.008615 7.5122933 -5.3583097 8.516526 7.5033855 3.9591393 -6.6447816 -8.558834 13.602762 11.524154 -1.3952583 -1.5750942 5.1311436 1.9138763 -7.220203 10.876247 -13.53972 -12.704792 -6.786806 2.980535 -10.717385 -1.035507 -7.1554837 11.388059 0.2585063 1.9321613 -11.32348 15.810969 -6.542077 -9.10434 -8.558256 1.0364654 3.4846916 3.6689832 19.579796 -7.8970213 -7.5415173 13.540934 -7.9274187 -10.787963 -1.2696198 -4.7482786 -3.1364179 18.189074 7.1993833 1.5371665 0.14358386 13.079831 10.317453 17.000845 4.8272934 12.300839 -2.2318764 4.8648324 -16.539045 9.786432 -0.5525831 8.365573 10.425859	N-pentacosanoyl-14-methylhexadecasphinganine is a dihydroceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a pentacosanoic acid.
10205	-1.3795604 4.13516 -4.08976 -1.5721116 -1.5614762 -3.520626 -3.9245367 1.9311624 -0.23033263 1.5743418 3.7339158 -4.710911 1.2527544 8.213887 3.1436765 -1.6750349 3.0027163 1.3241982 -7.142147 2.2267807 -1.5231174 -3.8709702 -0.39219618 -2.17864 0.8291638 -1.3462986 -0.92299604 5.524245 -1.2948124 -3.7311382 -1.2915721 -0.7586324 1.5243632 2.8784661 0.81829417 3.9244318 0.24023381 0.8326615 0.16907035 -0.6170001 0.1444797 1.0045062 1.9732921 -4.7076364 -0.5597965 -2.134588 4.1780677 -2.3948658 0.27073425 2.8015416 4.745204 -0.39299715 1.6846899 3.1826074 -1.8805796 0.56065524 -2.5267916 -4.2845097 -1.8881876 -0.40238658 -0.75973463 0.04585938 -2.345925 -0.20941463 -1.9568267 0.9334934 0.71911347 3.8550706 -2.547791 3.1802602 2.2932901 0.64207023 -0.9594256 -0.4879342 -0.5753595 -2.9650197 -3.3477738 5.6983824 5.6325703 6.3850727 0.75378716 -2.4300046 1.4744681 1.4734956 -0.9931119 -0.92825043 0.9792317 -3.0518687 5.953654 -2.9972963 -1.3850486 -2.6391897 -0.10130687 0.36337215 -0.55072856 2.6327417 1.0955776 0.9067657 -3.7318907 -0.086197525 -2.3951776 -4.9490333 -5.503093 -1.483549 4.4640446 -0.15882382 0.07471822 -2.9556165 0.35406482 -0.67856634 -2.9996874 -2.6613767 -2.4518034 -1.9444125 4.0689282 -1.1656902 1.3904098 -1.3699558 1.2564021 3.6403325 2.1146445 -0.68770593 -3.7757468 -1.5246897 4.6687827 -3.8573751 3.9584837 2.17897 -0.6008339 1.803633 3.7037067 1.1496722 -4.3467 -1.5772605 5.8175364 3.2495565 -0.21943623 -1.1130508 1.6563659 6.1953745 -2.0944774 -0.8536647 -2.8354752 2.2464814 5.0940857 -2.9958842 -2.2319565 -0.22365245 -3.6764414 0.08558527 5.260738 -3.7001052 -10.24277 2.0396185 -0.97994345 -0.6567394 3.57899 0.3031283 -1.9492646 -4.5930333 0.35199282 1.8655517 -2.5437334 -1.5027888 3.8562386 -2.1863086 5.891261 2.1402166 -2.293224 -3.484882 -0.79999804 -0.21912476 3.4173987 -1.1788765 0.8396956 -2.4401915 2.1716697 0.3991392 -1.7906446 2.5588677 3.4204526 -0.28049648 -5.389471 -2.7831047 0.5853599 -1.4987323 -5.87311 4.555287 -0.7921276 0.09240615 2.8134778 0.7717478 0.9258727 -0.78509104 -4.416852 -1.7243063 2.9491577 -1.8668327 -0.8253718 -0.5513012 -0.036614813 -7.1177855 0.49080998 2.2680917 -0.06705318 2.2587569 0.42123175 -3.4515572 4.403289 0.96607614 0.41619566 6.677528 1.586869 1.2625889 2.3955631 -0.635695 -1.313998 2.249756 -0.54780895 -2.3811026 1.2104928 -5.5163136 -2.2074678 -0.6357018 -4.156061 -1.674961 5.15074 -2.1553252 1.3721775 -4.6765924 2.376902 5.886269 2.9277906 -3.0921025 -0.77699345 -0.1436832 -1.3991575 -0.8723246 1.4972451 -2.8288183 -1.9956912 -3.9401386 -4.3563013 0.40794608 -0.6822907 -3.4984312 3.2178752 -0.3160338 -2.2789023 -0.4274798 2.172968 3.793521 1.2685416 -0.41806796 -1.4315624 -0.9017035 2.3349004 -1.8395737 1.1602207 -3.497069 -0.37026614 -3.4629145 -4.60168 2.6933599 -3.75592 0.0020617694 1.336402 0.6976221 -0.63740647 2.6563504 1.9345503 -0.41687846 -0.16936752 6.288192 4.712363 -1.8381689 3.104651 3.7113602 1.9010648 -1.8760568 -6.6269093 -4.6442595 -2.6843364 4.590376 3.8238976 -3.1016877 0.84025633 0.9261585 3.7907183 1.0140435 -0.9682935 1.9195452 4.6079283 -0.8593234 0.8708436 -3.2048583 3.730266 -0.4717206 -0.10989724 4.2143917	Plumbagin is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 2 and 5 are substituted by methyl and hydroxy groups, respectively. It has a role as a metabolite, an immunological adjuvant, an anticoagulant and an antineoplastic agent. It is a member of phenols and a hydroxy-1,4-naphthoquinone.
25233553	-2.327127 9.6331835 5.842348 -0.01698343 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.9076033 -1.6525576 -7.154688 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.2094169 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.8504305 -6.4560146 11.793383 2.688532 -0.27513072 -14.7793 3.5481262 -2.700586 1.7725742 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.50187683 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306706 4.6861644 -9.418024 0.46202618 6.7073293 -6.562759 -1.3223764 4.128675 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.723725 1.2086354 -8.1484165 -18.997438 14.477347 -2.0348854 2.1492689 -8.80338 -8.832501 -6.049773 2.815163 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.8849634 -6.885982 9.922898 4.7550178 -0.0877838 -4.3583045 11.021787 -0.6258318 -16.698608 -0.21127227 12.198044 5.784292 0.05041644 3.8765006 2.6042583 3.9227138 -8.300025 8.10163 6.9527087 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214168 -0.7663039 4.587366 -12.976498 18.285799 26.465324 6.0833225 7.574935 -4.065649 17.140242 16.221905 -10.916314 0.7550253 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721075 -15.527658 3.4320884 12.275757 4.8924313 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642931 -0.68687254 7.0062685 -2.8649328 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157765 13.696691 -2.9476354 -0.7403698 -13.8894005 2.8463154 -12.124666 -0.41905314 1.3232121 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.742531 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699369 1.3115339 2.185042 2.4733725 2.5199404 -1.0915825 6.8574843 15.635999 7.175483 -1.2477546 -4.0818624 0.68873054 -0.17064288 10.499932 2.9981654 -2.367713 -10.28207 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070944 6.167767 -9.095689 -3.3946922 -3.3173733 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.6558533 -16.437561 -7.2368507 -5.533235 -3.2487824 -1.6534989 -1.4371341 10.916009 3.7739248 1.3952419 -8.576842 -2.7598069 -2.5699902 3.8585746 3.9902976 -8.913228 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.8645935 -7.671033 3.9322748 -0.30997437 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.45074916 19.15846 18.623844 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264683 -0.6336344 12.248741 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056293 5.56125 -16.945242 -2.047006 -4.920011 9.9335375 4.5754657	Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp is a linear trisaccharide consisting of three D-mannose units joined by beta-(1->2)-linkages (with alpha-configuration at the reducing-end anomeric centre). Present in the cell wall phosphomannan of Candida albicans. It has a role as an epitope.
54740337	-0.797102 4.641266 -5.484825 -17.597948 -8.963235 -7.3198295 -8.34154 9.365795 -7.365184 14.165854 13.356584 -12.639573 12.133701 8.624759 9.690114 -12.501249 10.142436 1.1903417 -24.700066 -10.342329 0.17255343 -12.086027 -6.0366583 -19.985596 -5.242535 -2.1914997 5.672211 31.066887 -10.318754 -12.858229 -3.5148802 -2.0528731 7.1683908 5.3672595 15.490667 11.067347 -0.89994264 9.486631 1.4692001 1.0727383 9.264348 -6.5852256 -0.12032933 -16.033089 -12.903023 6.187146 2.8907144 2.212727 -2.5338764 11.968174 14.634392 -6.690234 16.158686 18.283049 9.209795 -4.834081 -9.1708145 -7.5336885 -2.4476619 -11.981268 8.17341 -12.927493 0.16771765 18.12333 -8.431655 7.0479455 6.340864 -5.2328134 12.932954 2.0733187 11.561815 6.530013 -19.716486 2.8214242 -7.9898005 -0.7371736 -13.356993 6.995022 11.945732 -5.5014486 -10.154573 -1.8484141 -5.5373125 7.6297708 4.607148 -0.55779165 0.50361776 -4.6685243 14.556425 -4.4694014 -2.7677495 5.057667 16.604362 2.0968947 1.1461844 -0.008963261 10.639625 0.025182568 2.4891217 -2.7854695 5.1451435 -5.387891 -16.47045 -8.934913 -6.6399965 8.270279 -1.9224738 -4.051151 10.956361 6.429953 -6.1925035 4.4480414 -20.561039 -3.6913056 -3.6253045 -9.056842 -6.3305 6.5345936 11.144181 25.191559 17.466187 1.773762 15.373987 6.043213 5.7691846 -27.891872 16.44166 17.902658 -4.578153 15.153453 12.505128 -3.3301904 -20.363455 10.071515 19.753828 -0.9703897 -3.9175115 3.543329 34.95603 19.245943 -15.023498 -0.45114157 -4.0682464 13.978198 13.399213 -44.707756 -6.3508344 4.7790136 -26.850086 4.338481 -7.60288 -2.9945133 -32.491486 12.950562 6.789647 -3.2365127 13.8447895 20.712275 27.397257 -13.575302 -27.12311 6.5766997 -3.2743123 -17.994143 9.286294 -4.1569858 5.4769053 19.96532 -13.789588 3.094678 6.6358767 17.676508 0.72610104 6.319623 -9.775667 -5.9530463 22.395796 17.218885 -12.039966 -10.280245 3.7142541 -1.094134 -17.592014 -3.2209907 16.525059 4.576212 -12.616085 3.566218 0.8111279 5.8849387 3.0566227 22.133871 7.891594 -5.538331 -1.4772242 1.901621 14.620878 0.52726066 4.144263 7.092054 -1.7285545 -2.4585824 8.807378 10.346731 -4.499794 -5.4777255 6.4466963 -8.940162 7.6341615 1.7984897 -13.191949 10.964902 1.8426571 -17.835865 11.5383835 -5.658278 4.2422214 -1.0964074 15.297361 -5.385656 0.9829618 15.762354 -16.829096 8.483486 -25.956905 11.982245 -3.5778675 3.8363273 -0.06277996 2.488781 4.1651993 7.576737 -7.522784 -12.359071 5.4104576 2.7800002 5.022363 -9.779144 -6.995693 -14.917146 -2.6162994 4.430696 -2.351077 -5.96392 -4.3645563 5.0178113 2.351242 1.0302023 -8.2213335 16.823595 7.1616106 0.9906711 2.3625612 2.8707817 0.8871993 -7.151224 12.0133915 -12.630975 -4.3836927 -8.986625 -2.9964066 -22.505764 -10.318627 2.4542625 -3.413325 13.476799 7.716531 7.1831493 8.487407 -3.340336 -7.653865 -5.713826 8.5868845 13.998873 3.676606 11.493986 0.8429842 5.494494 8.146722 -1.1753408 -23.928654 16.539906 -12.641369 -1.509965 14.290647 -5.0714183 -1.0015723 -2.9668639 21.542564 14.991262 16.850424 7.909772 11.981621 3.9278722 0.024293557 -12.798006 6.9523606 7.545316 7.0143456 6.0011587	3,4-dihydroxy-5-all-trans-octaprenylbenzoate is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It is a conjugate base of a 3,4-dihydroxy-5-all-trans-octaprenylbenzoic acid.
56955918	-2.0095625 0.3214954 -0.90892184 -0.72447205 0.94007564 -6.3248096 -0.6866525 2.3278875 -2.966966 4.7297916 6.559045 -4.5678587 -0.48047122 2.1091797 5.0978723 -5.315838 -2.5863996 -1.849787 -8.537551 4.612502 -6.5597386 -2.6330566 -2.9108033 -3.8411613 -0.23155192 1.5478629 0.61190224 3.484629 -4.626934 -4.998817 -3.0383148 -1.4462751 -2.930608 8.042116 3.1173887 3.4736774 -5.155345 5.733092 -0.31726837 -0.08291621 -0.24799447 -2.2750356 3.587396 4.3519735 -4.366836 1.3221768 5.5351124 -3.900122 -3.9761412 3.589819 4.068721 0.056506395 6.2547503 3.9755387 0.4869157 2.5011046 -1.1598163 0.56523097 -2.639863 -3.0114398 -0.91239 -2.032123 0.4736235 3.489316 -6.817588 1.759316 1.3846399 0.26853755 -1.7968202 -0.09037914 1.8572936 -1.0951004 -2.0201774 -0.7406024 -3.7911758 -2.8237493 -3.6737177 1.6073191 4.039139 5.039502 -0.4478535 0.18064548 -2.047638 2.4952295 1.223894 -0.84853256 -2.5859165 3.7412643 2.3538232 1.6204567 -0.6623687 1.6369238 -4.086955 2.1793609 -1.4646988 0.6348449 4.3616376 -2.5989883 -0.33972746 2.3639348 -3.2424996 1.4860446 -2.1341028 3.1760054 -1.1732262 0.29477805 -2.4374068 -1.6305242 -0.10089861 1.7956752 -9.705546 -0.73129076 -1.9174166 -3.7101908 -0.58300185 1.8947475 0.6284736 2.1610804 -2.2401378 7.3229327 4.9709363 0.014554056 -3.3196287 -3.692088 3.2693422 -4.00034 7.815664 0.22414814 -0.011018127 2.1863422 5.586387 -1.9625047 -1.8320743 4.5505695 0.22934759 -1.2957121 4.2079477 -2.5620532 2.6205616 1.7802761 -4.5080047 1.0174837 1.1481786 0.8723686 7.9638276 -0.41156676 -1.8482229 4.727918 -1.1865733 -0.77095616 3.1627476 -4.193975 -0.14451338 -1.3802091 0.30895695 -2.1104774 -0.37954268 -1.5870786 1.7748727 -1.0189499 -2.348033 1.6359702 -5.134355 2.1328974 0.97944415 -4.235485 4.9888678 4.046514 -3.2930775 0.6700891 2.5866838 1.7628535 2.7896905 1.2492238 0.49784344 -0.7334794 7.725266 5.103795 -2.7010665 -3.1772904 1.0813268 5.231303 -2.6303666 0.59268355 1.3405902 3.400476 -2.4528081 1.9992075 2.106773 1.2596447 5.359283 5.5139337 2.4140801 0.6599475 -1.6985184 -3.3337343 2.8347569 0.83973366 0.7560296 -0.8205998 -1.6039083 -7.7171564 5.2237463 4.511012 1.2216468 1.4826856 0.02909498 0.79139805 3.001173 2.8304884 -4.1011343 2.5855014 0.62168205 1.266957 3.874465 1.4859085 -0.9361094 0.48158383 -2.5517187 -0.052338995 -3.0270336 -0.8274589 -3.7327814 2.3878815 -3.4462664 -3.7182138 1.4909697 0.90863204 0.21543908 2.189762 1.9452921 6.5436835 -1.3682077 0.7693236 1.2476411 1.7544384 1.3406005 -1.1061563 -2.7616985 -1.8842082 1.6078775 -1.5114038 0.15861943 -1.921094 -2.5614579 1.705361 5.7626452 -2.2200532 -4.3396964 0.31725252 1.6649487 2.223677 2.9331024 1.7450274 -3.3939114 -1.611926 3.2771742 -3.682461 0.8719125 -1.4058784 3.8844085 -2.2872226 0.14630985 0.3437706 0.9637044 -1.4807751 4.3839135 3.382444 4.980358 4.8414264 0.51553494 -2.6846619 2.4680514 8.83112 8.333921 -1.6787395 2.2259898 0.3950034 3.3844867 -4.9308124 -5.1702867 -2.8003972 -3.1624112 5.0965724 7.6476936 -2.1893678 4.8080964 0.11959328 6.5966196 3.4597218 10.297748 -1.4738842 4.254463 -2.6416006 0.16654468 -4.0933657 -0.69855016 3.8340206 7.4382315 -0.53166276	Thiosultap(2-) is a doubly-charged S-alkyl thiosulfate anion obtained by deprotonation of both thiosulfate OH grous of thiosultap. It is a conjugate base of a thiosultap(1-).
76965276	-2.723332 1.8845401 -1.333805 -3.7594242 -1.6815727 -4.340682 -6.5829496 -1.1199952 -1.3689845 -0.87766796 6.406257 -4.533039 1.7888249 3.6657946 -0.3194789 -0.5333446 2.7262375 -0.9579419 -13.001362 5.0967517 -5.665254 -1.9354948 1.0540353 -7.2163043 -4.2362857 -1.4516969 0.27237928 9.379122 -1.4910282 -4.299445 1.2554293 -2.8381188 3.1330826 8.10283 3.4427762 5.158064 3.8921688 1.345171 0.035305336 -0.32939 -1.7409781 -0.40932566 -2.340294 -6.8293724 -3.5620153 -5.4401035 6.786574 -4.9669056 0.092156276 3.7614326 7.283319 1.9094163 4.861047 2.6752245 1.6983052 2.6314702 0.09109881 -1.0995451 -3.76428 -2.9826505 -1.528473 -2.406227 2.8173814 7.4105797 -1.5060446 1.5094657 4.6448655 2.0247374 -0.3435461 3.382232 -0.043083206 7.020631 -4.7696066 0.116235726 -5.0300255 1.211818 -4.182889 2.9626546 7.3095765 8.201296 0.106195025 -0.3119784 -1.6029745 3.4129803 -0.25006348 -4.4211564 0.42320913 1.5624635 10.205203 0.4892124 -4.170545 -7.0608597 -0.019930616 3.9514995 0.96917707 4.436963 0.7032355 3.0630226 -3.9630833 3.1287618 4.2178173 -0.60683095 -2.6077497 -1.3573359 -1.2453327 0.7904267 -1.7330534 -0.062444095 -0.5685314 5.0511847 -3.017454 -7.614802 -5.3309865 -3.5218806 1.377665 -1.4292783 1.3766094 4.6013913 -0.91778415 3.5407946 2.787964 -5.014368 -1.6071341 -0.8378133 3.1642292 -5.5327845 8.307838 5.0368447 -0.7275135 3.104892 5.313983 -3.7476754 -9.29585 5.4864044 4.7787485 1.7575616 -2.3505695 -0.9018432 5.4346395 2.0997405 -2.9678893 -1.6670654 0.8328532 0.6340667 6.5878034 -12.319069 -4.374325 4.0065484 -7.322846 -0.6649906 2.0009334 -4.153843 -6.6337514 4.8077216 2.9473886 -0.47010422 1.8377805 1.2556915 -0.17570515 -3.333183 -0.9217667 -0.94426924 -3.9853728 -3.2597067 0.79852057 -3.5335102 10.705781 6.1853 -3.5137107 -3.1748555 -2.155778 3.6771076 5.0665483 -2.358918 2.7557838 -6.9026394 6.3037076 1.1621896 -7.7477612 -3.878901 5.0101514 0.59688413 -1.0531206 0.067744315 4.737272 1.3635461 -5.985553 4.1998086 0.18324423 2.489617 7.355377 1.2738512 -0.4207819 -4.353289 0.043204136 -2.1839259 2.227918 -2.5709083 1.4542444 -0.8393866 2.5223622 -3.6529775 3.9845932 2.3337765 -1.0706908 0.28919187 -1.1947498 -0.7821558 4.1915402 -0.18986337 -1.9564059 3.6489456 0.5398444 1.464376 3.4625337 4.140804 -3.8442876 4.84652 0.9515334 2.2526765 4.584782 -6.294028 -5.1082187 -1.786471 -5.2113338 1.049346 2.4377952 -3.603094 0.96910435 1.8482558 3.4572036 9.621596 -0.8644676 -1.529866 0.6246724 1.3167388 0.34960142 1.107051 -1.7629957 1.6525128 1.245513 -1.0108286 2.360854 0.24636374 -0.46138173 0.44114918 3.096326 -0.463911 -5.896775 0.81415707 0.9481011 4.98245 6.511776 -0.23406695 -6.122734 -1.397344 2.6996202 -2.101755 3.2876189 -0.7041614 -0.9993518 1.6991209 -3.560103 0.8260337 -2.2035398 -0.9416914 1.0017139 2.7121236 2.605532 0.15146358 3.4347377 -6.248085 0.8425199 7.745025 11.234429 -5.9795513 1.8258579 7.44641 -1.5999458 -0.7046353 -9.940746 -4.346488 -8.391169 5.758384 3.9472961 1.917915 0.42255127 -2.3141513 2.783384 -0.68490154 5.277647 4.1056333 6.0741324 -7.9450574 1.2944975 -5.154755 -1.8585105 5.904833 1.8294793 2.1887462	(R,R)-fenoxanil is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (R)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (R)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (S,S)-fenoxanil.
25164053	5.0957823 13.7941475 -3.6383388 -5.9270234 15.081942 -13.991947 -18.147913 7.0758414 -17.282763 11.601841 21.357038 -18.210646 8.019924 28.815561 10.877193 -13.5371895 2.5920498 6.6507134 -20.993414 9.744995 -4.8357267 -3.9812007 -5.269934 -12.796102 -4.7647486 6.7399673 -2.6016836 19.84457 -6.829324 -20.88301 -4.5339594 -7.6986804 2.5598063 2.3493762 9.026007 9.735926 6.081276 12.949188 -1.4344101 1.7961879 -4.7222943 -3.8920376 5.9352846 -1.9308254 -13.187045 4.8735228 16.27662 -11.349458 1.3085227 -13.450928 13.6726675 -2.285121 10.199781 0.66902846 -5.7399645 -8.230613 -10.769838 -7.4676614 -5.2054286 -6.4707737 3.207161 -3.628884 -3.9482162 7.4920554 0.6468482 8.815005 -8.826882 -4.738445 -4.742047 -8.409385 4.204906 0.13564233 -5.8736267 -0.4194851 -2.513074 -1.7771225 -17.921217 15.182313 12.74789 18.043541 10.193022 -3.218359 0.9979784 10.227264 -8.144458 2.796011 1.7105505 -5.352024 20.29169 -6.926804 -6.509213 -9.636905 11.417714 -3.0635931 -3.390688 5.422001 -0.8930559 1.4353905 -12.970738 8.797891 -1.1340683 -6.437917 -6.4632344 3.1931782 -8.515627 10.218424 4.7921143 -11.42117 9.159825 15.559324 -7.6572046 -2.22908 -23.16633 -17.180899 13.6290045 5.6263304 4.4986506 8.193879 1.519137 21.049227 18.164484 -10.6924305 -4.3002477 6.097533 18.583574 -37.81628 20.867369 17.717222 4.77089 12.591755 12.601921 -11.66932 -15.276091 2.1345778 15.47458 8.060444 0.72406995 -12.096187 9.3127985 9.745915 -8.740292 13.800488 15.582923 3.6282043 28.614979 -14.996416 -7.3491197 13.270994 -12.994491 0.21582252 19.60935 -16.21679 -27.903673 3.9763427 -8.562442 -2.1197133 -5.074562 5.975556 19.978264 -13.804448 1.1187501 10.977621 -13.516785 -7.744107 17.394823 -1.694046 17.287825 16.75853 0.7598938 2.463793 7.1587763 10.735618 11.515726 7.9745193 6.8853827 -0.69040775 20.858644 -1.8176951 -19.168095 -2.3536022 15.506885 2.2842214 -15.385946 -23.189724 12.262965 -2.4238007 -26.312744 7.6989846 -8.551663 0.70016664 32.464 8.048038 -1.1405938 -4.774037 -1.7925742 -0.021542385 6.0333505 2.1856554 5.6589146 4.2187 10.264856 -19.004875 1.5797775 -4.255169 10.295093 2.1722333 3.6647565 -17.49456 15.380389 -2.5175152 -4.2413926 14.176149 11.2631445 2.743981 6.5800934 4.014352 -0.39137492 4.327489 0.9214017 -10.02124 8.737712 -8.502763 -15.665371 -12.31116 -18.125145 -2.5413017 -1.0865394 -10.836093 8.191776 -1.7984415 13.60665 17.368818 8.433768 -7.046535 -0.3159548 -6.1566424 -3.7085013 -3.152721 -10.65213 -5.3867674 -3.6934888 -18.544523 -8.6796055 -2.850408 -1.9644138 6.629473 8.660672 2.280617 -10.289039 10.073389 4.548361 27.042818 12.85166 -2.430484 -4.2281203 -2.9860017 12.085957 -2.89158 -11.382065 -25.115364 6.1234097 -11.574862 -18.673248 -3.3150048 -3.5920413 1.4709969 2.324232 3.3956199 7.101441 6.5434446 -2.5740361 -7.5030165 9.096517 22.641083 9.6412735 2.442892 4.809523 16.70639 -0.031916946 -10.912798 -14.249888 -5.379046 -13.572529 12.017574 7.8108416 3.0527217 13.132497 -1.1111541 6.091257 6.4792604 7.927029 11.137938 11.374251 -4.9389615 14.859539 -9.986264 -2.4722633 13.931985 9.649447 5.573611	BoBo-3(4+) is the cationic form of BoBo-3, a symmetrical cyanine dye. It has a role as a fluorochrome. It is a cyanine dye and an organic cation.
91859038	-5.415446 13.9762335 6.861634 -3.6656091 -3.4441843 -34.886665 3.093278 -1.2492373 18.051025 8.260028 2.245863 -9.105056 -15.135589 8.152781 6.927382 -2.3899405 10.131429 -14.375548 -39.94253 20.608418 -10.850159 -29.478266 -20.445593 -10.241333 -12.946085 4.7760143 7.62371 12.420137 1.9829865 -12.611851 5.6036053 -7.5796127 3.3204293 16.919195 27.39774 3.1168308 -9.79408 18.39742 2.1512227 1.3345386 -19.022757 8.957774 0.3162852 0.46040332 -6.979044 0.12596223 -1.8742465 13.932842 -6.0121107 34.821926 14.961842 -4.9014473 17.261183 5.536517 23.70143 2.0918057 -4.2693853 20.785217 -5.9675245 -5.4619093 10.690569 -14.186846 4.4531317 14.322224 -12.515469 -0.9069153 11.632337 6.2717023 -0.8782835 -11.523279 1.5854897 8.708332 -20.392464 5.1999116 -0.6260704 -9.9812355 -27.508734 18.400341 1.1213593 5.8136144 -18.000147 -14.150151 -9.058062 6.5018973 11.511788 -7.3282146 15.10425 5.9353223 16.631027 -3.4184446 -1.1521387 -1.2943813 -1.0884472 8.688372 -3.3552933 -2.1283853 14.839344 3.8111918 -3.8835967 -7.1508155 18.108152 -2.4589927 -24.750463 -4.2792854 14.891435 4.5983577 -6.4179516 4.6097145 1.9902651 11.309052 -13.08118 7.6205273 3.9178169 -3.2571242 26.081352 -16.793943 -8.378775 11.229357 17.959772 14.603261 13.13811 6.8345222 -20.290152 -6.4984603 13.90057 -30.449728 26.74183 18.069027 -20.515034 14.59312 0.44401443 11.30783 -26.559082 28.85433 37.4967 4.388067 6.2527404 -5.181059 33.482513 22.764511 -13.577951 -1.5248859 5.6813927 10.215058 37.332535 -18.743757 -13.43559 28.304705 -19.761724 2.8771653 10.589584 9.050592 -19.961311 7.759597 4.1487174 8.756713 33.068275 19.028084 34.204 -8.513398 -31.86876 -0.889417 -16.596134 -1.95437 7.981067 -5.629004 47.623177 12.194831 -21.091667 1.2858828 12.745417 19.177544 16.273357 -4.8231096 -7.2199235 1.4087987 29.123371 26.866539 -7.648462 -5.1278586 -17.082357 1.2184153 -19.097641 4.436226 3.3932846 -3.4722648 3.3111477 -10.9475765 8.858808 -0.029970229 14.271573 10.667844 6.1751237 8.402997 2.7068083 13.46703 8.001474 3.2780302 5.313516 2.9729066 0.5497884 -0.22450982 10.188519 22.651447 9.862062 -2.3193574 -0.0016174912 -0.8127862 1.038202 13.221496 6.8233643 -3.8388832 -12.00062 -4.9630733 -5.6752305 14.309688 -6.3286567 -1.3888386 11.064782 -8.410639 -2.1036522 1.2738552 -3.7482922 19.203306 -12.19668 -14.830938 -15.890119 9.918087 3.7014966 11.667397 1.2074125 5.4297523 2.3393016 1.4211106 -0.92523754 0.47721267 16.22733 -0.049685884 -25.985231 -14.005895 -3.1115527 -0.6355691 -1.620635 -4.715035 15.272756 1.7507567 0.7218204 -10.423899 -6.893404 -2.261486 9.597415 6.3553905 -10.501612 10.9882 9.504523 11.795957 2.3512757 -23.206938 -9.638852 6.424703 -11.199138 -12.84749 4.325579 -1.5789963 3.2811937 -6.372557 12.833211 9.61127 19.455189 -7.0421057 3.1313932 2.2853086 -0.6991992 3.100864 26.887629 24.570114 -4.6196256 -11.535056 10.594323 10.9709215 -1.456682 -1.3967521 5.213949 1.4445504 17.91788 -15.241052 -10.826469 -4.0194535 21.086777 4.786058 12.916077 -14.592331 32.968266 -5.700365 4.6609297 -30.592089 -5.516133 -7.046481 16.366917 9.259214	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp is a linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-mannose residues linked sequentially (2->3), (1->4) and (1->2). It is an amino tetrasaccharide and a glucosamine oligosaccharide.
54459	-0.01729256 4.034217 -3.0784738 0.050373547 -0.5918667 -2.9243512 -4.644156 1.1961278 -2.3426259 1.2902122 3.173256 -2.8671498 0.039298512 4.400116 1.8157432 0.04245329 2.3680723 1.7918012 -4.563381 3.4492488 -2.990791 -1.3375943 -3.0282326 -2.4049077 -2.3020866 0.42422506 -1.7611165 4.6525626 0.5541769 -1.1059837 1.4379582 -0.68122625 4.0806856 3.1335254 1.9225984 1.0317227 1.6266229 -0.04368226 -0.6019425 -3.3283713 -3.0881941 2.259918 1.7090378 -1.2800766 0.22879407 -3.4255993 5.142643 -3.401496 -1.3042778 1.7002978 3.6430123 -1.7218465 3.2157047 2.0609107 -0.52195096 1.4426441 -2.6971774 -1.0722123 -4.1124063 0.48865703 1.7676159 -0.92985785 -1.6856567 3.5632937 -0.5827363 -0.33531153 0.6627841 2.2587938 0.24715447 -0.30858365 -0.8224969 1.2327902 -0.95538276 -1.296871 1.6621119 -1.6190578 -3.523248 6.4443045 5.1607 2.2209089 0.8497331 -2.1932673 2.2019408 1.4552038 -0.5058295 -2.3374848 1.8904957 -4.1220574 7.385911 -2.9708064 -0.24684644 -3.3928316 -1.2042009 -0.035806373 -2.4899392 2.6027484 -0.9703803 -1.2308067 -2.6008263 -0.6766177 0.20697714 -5.63582 -5.0583696 -2.9132152 5.2384424 2.151472 -0.086441904 -2.6385376 0.27434635 2.4650092 -1.2026308 -1.1481591 -1.6142323 -1.1306795 6.4018273 -4.264351 -0.438246 -0.2986841 3.1996176 4.2902837 0.57691354 0.38133615 -4.5859723 -1.2330737 6.888393 -6.325673 5.3917117 3.6504276 -0.9391761 3.0431495 1.5441345 0.5470477 -6.640183 2.342494 7.082038 2.9541135 1.5338799 -3.0668774 0.7114826 4.945602 0.32720143 -0.53628814 1.2935333 5.109352 3.4199233 -2.7123377 -1.35512 2.1802447 -4.937281 0.37849402 2.5099247 -1.7040565 -7.23376 0.70951694 -0.7543042 -2.0669317 4.377977 -0.6087303 0.003990058 -5.714706 -1.8005656 -0.6994008 -4.040483 -1.4417269 2.2330978 -1.9847887 7.5004363 2.6875067 -1.4382639 -4.010153 -1.8267673 -0.66475147 4.6091943 -2.334091 0.9880842 -1.4030961 0.4852038 1.3054879 -1.6341311 3.4376185 1.5052496 0.32783976 -4.779546 -1.3746271 3.6395056 0.24535583 -1.5722464 0.7281941 0.3697735 -0.31719935 4.2501984 -0.98385996 0.20509468 -1.0912708 -4.07991 -1.0172219 3.2238002 -1.3116028 -0.028842177 0.19434345 2.2869632 -4.8943443 2.0857105 4.168218 1.6926622 1.4799708 -0.3668748 -2.456166 1.4802786 2.146305 0.2689728 3.3691142 2.2445903 -1.3665378 5.134916 2.1391654 1.2207354 -0.87307423 -3.3926287 -0.6126381 4.9492736 -7.623537 -4.3352895 -2.5232658 -3.6408968 -2.1327436 3.3114338 -3.0678277 1.3756906 -1.2036855 0.07456282 2.879415 4.432482 -0.39737153 0.12406541 0.4389522 -1.9679477 2.616924 -0.030298682 -2.0703769 0.36760998 -7.4657154 -6.1393127 1.3011698 -0.5613232 -2.5160596 3.525666 0.79015267 -4.0444427 0.12824021 3.1130483 4.7158914 3.429165 1.2114706 -3.4409592 1.372944 4.3170705 -5.4123034 -0.5651107 -4.5829473 -3.6230674 -1.9312073 -4.138235 2.1764238 -6.945255 -1.7729187 -1.9135816 0.01840967 2.6601272 4.0998335 0.87301606 -1.3783742 0.7769064 3.7510526 7.0139575 -3.6878521 1.9170781 2.2969434 -1.718519 -0.37315953 -6.7845683 -4.044288 -3.341576 6.1540356 2.7977788 -4.258366 -1.4308491 -1.1874106 4.992388 -0.3519154 0.59098935 -1.0745738 5.4834604 -1.3071544 2.1455603 -4.1964498 1.5915426 -1.9085442 0.11337429 3.1703486	Idazoxan is a benzodioxine that is 2,3-dihydro-1,4-benzodioxine in which one of the hydrogens at position 2 has been replaced by a 4,5-dihydro-1H-imidazol-2-yl group. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine and a member of imidazolines.
72193678	-3.5627222 11.916898 1.4543214 -5.067382 1.1729883 -28.907267 -8.46208 4.0813065 6.6518993 6.1771626 13.78225 -17.69468 -3.9028401 22.499079 14.718874 -3.7469041 11.777808 -4.29878 -36.86815 17.036526 -9.6707535 -17.910856 -5.6771317 -14.431537 -5.852711 1.0551515 1.682499 18.646519 -3.733732 -8.303018 1.1589123 -3.6610012 9.037129 12.331558 16.170351 4.9315567 -0.33954343 10.531523 4.461195 -2.4061906 -10.91931 5.9737577 -3.4031658 -10.073985 1.0414472 -3.9951887 11.222319 -1.713188 1.341427 25.146797 16.087349 -2.081081 9.936063 6.20892 9.086585 2.442398 -13.359868 0.47521228 -7.347362 -2.6764195 -2.4602683 -8.596508 -3.7455 7.2241154 -4.7372775 -0.8939651 4.5801287 6.4176006 -1.0875893 -1.3725286 6.463505 1.630701 -8.405945 6.2665186 -4.1590323 -10.857228 -24.908382 25.934807 11.000453 13.698104 -4.5643306 -12.818213 -3.406841 1.7503455 4.5069766 -3.3229759 4.024764 -2.3005602 20.285357 -9.475598 -2.0678484 -11.619192 -0.07197504 2.0048997 2.3496706 -3.5556605 9.601404 2.388401 -8.29647 -2.517662 6.818247 -11.063037 -21.112053 -3.365102 14.05653 6.8295197 0.29363862 -6.716997 5.8903155 0.60528916 -11.514057 1.7442025 -1.9748733 -4.2460127 23.037148 -12.760227 -1.8403326 2.683091 12.207037 16.341707 14.420966 1.1916296 -15.49873 -7.7256265 16.31326 -26.123297 18.970245 15.548863 -16.49997 9.059484 3.7845902 4.287779 -20.120214 11.559321 30.998964 12.522039 1.7290229 -9.163952 15.548526 21.720858 -9.2951355 -2.2393675 1.1537887 10.0370035 32.647102 -16.262472 -8.296395 13.232027 -18.637972 2.4821362 20.374498 -2.2676172 -28.165142 7.0012913 -6.299163 9.221995 20.816517 8.789361 14.768536 -16.104883 -18.506258 2.5476966 -6.889116 -5.729588 19.529642 -6.7308326 38.400906 14.326085 -11.7907715 -7.537135 5.852169 13.596666 15.345381 -4.3637195 0.73289317 -0.26461548 16.373741 8.920794 -9.03632 4.830789 -0.17225182 -2.2972991 -22.116796 -5.805935 6.3189178 -6.3092594 -6.6243157 -2.832432 0.394728 0.8694088 13.014859 2.9475145 3.1194263 5.566244 -8.736996 5.921434 9.013154 -2.6152582 -0.43889016 -0.21012749 3.525111 -13.407747 6.9826136 14.527312 3.5250847 -2.5202227 -3.3473976 -3.8668268 8.649778 9.377361 -1.5399969 7.7872977 -3.746183 -4.241124 1.9526021 8.622274 -2.9435914 6.240082 2.8626897 -10.912228 1.8585348 -13.182596 -10.62403 4.1415133 -12.230739 -8.449913 2.3935812 -2.4433646 6.1335635 -4.1606297 8.381766 17.158964 6.2720513 -2.0828903 -9.083342 -0.3104089 5.685249 0.6334872 -11.675997 -9.626208 -2.7412739 -11.206407 -8.086936 -1.5511813 9.597781 -0.1381433 4.288755 -6.234313 -6.6040792 1.6016854 4.401537 12.773004 0.49741617 5.433042 -0.19233763 5.6636395 4.5293245 -20.182293 -4.4417157 -7.192242 -6.2451763 -12.740292 -6.503026 5.1644416 -10.208475 -2.245175 4.780991 5.010328 7.618594 6.9899583 5.8356924 -4.680178 0.85788345 15.508818 24.244474 8.668557 6.2758784 3.9238257 9.479532 3.4319746 -13.236047 -11.695705 -7.433718 10.297453 15.071242 -12.408859 1.7813163 -5.4797497 19.156624 6.318164 2.8218822 -2.351501 23.094337 -3.3398218 7.697889 -16.414616 2.4156854 -7.0981445 9.645067 9.949333	2''-O-(6-feruloylglucosyl)isovitexin is a trihydroxyflavone that is the 6'''-O-feruloyl derivative of isovitexin 2''-O-arabinoside. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a disaccharide derivative and a trihydroxyflavone. It derives from a ferulic acid and an isovitexin.
40466966	-2.8236916 4.6451645 -2.7792401 -0.43601817 -2.6766214 -5.64095 -9.668697 -1.1275573 -0.6434695 3.7589643 10.878808 -11.858191 0.29748482 19.143036 5.979378 -0.511202 7.958115 2.1944113 -12.804811 10.3742075 -3.9101086 -0.65697604 -2.950182 -8.9194765 -1.9145547 2.8055372 -4.29737 16.529787 -3.1669307 -3.1122406 5.150183 -3.3161492 4.4298573 9.1249895 3.2415965 3.316588 -0.607839 7.3933625 -1.926224 -4.1524544 -3.3286827 0.8672519 0.7685948 -8.787247 3.3775854 -10.049039 8.236509 -9.822521 3.468361 4.2382493 6.668866 -6.666682 6.384044 3.8482766 -0.3223786 3.021422 -4.6737833 -3.300963 -5.3533883 -3.5484488 -5.3024616 -2.0833719 -6.9052515 10.133662 3.030301 -5.660084 0.41021904 -0.15958697 0.47861797 4.4508057 1.8274618 -0.02145946 -0.28928536 1.3028886 0.11762597 -3.865122 -8.209081 14.683622 12.843249 11.803623 -1.958117 -5.5526175 -0.8586988 4.5866227 2.641105 -4.966728 -2.1055803 -6.2795615 18.712078 -7.8242426 -3.325075 -2.7068806 0.3043375 -2.4474916 0.538156 5.2167516 -0.43242687 0.44815964 0.7008571 1.341979 1.1897595 -11.088254 -9.780045 -1.6850936 1.8042116 6.3794975 0.32849777 -11.603506 0.7350755 7.568454 -5.0412745 -2.0124993 -5.374956 -2.8069265 11.52082 -3.0956616 1.717624 1.0755041 3.5030975 6.4256864 6.5437064 1.9088571 -4.7371674 1.9279535 10.218141 -15.71278 12.230448 6.539339 -5.2596097 7.670367 6.6339865 -2.059801 -13.301966 2.9163506 13.592608 6.312429 4.1872497 3.21411 6.0642877 9.419458 -8.918472 -1.1175067 -1.7076633 3.3110812 7.0577364 -7.9737325 -5.8510585 4.236934 -7.110853 5.215228 6.651551 -4.2742696 -15.493841 2.5459826 -3.9024038 4.557747 8.12499 0.28681684 5.4254622 -7.1468925 -8.91195 0.289835 -9.091738 -3.899693 8.323106 -6.6828094 9.991889 9.73492 -4.458129 -1.6061975 2.069286 2.600079 5.256212 -2.5001786 3.1369836 -3.0778651 2.5148497 7.3640823 -8.665494 0.7228479 5.1647053 2.0308747 -6.3654356 -4.64288 6.4658313 -4.6375732 -6.405131 5.5399914 1.0094285 5.4052906 2.9726114 -1.0934147 2.727365 0.8357887 -5.2009463 1.3605635 2.1124415 -4.3249073 2.8199172 1.6325839 6.70131 -5.481271 6.313126 3.8840513 3.3836975 1.3772701 -3.2599037 -1.2401185 1.7164176 4.6067905 -3.4741092 4.752868 2.8810859 -3.8509083 6.0673676 1.1766363 -0.28044724 3.786197 -1.3440415 -0.10671049 9.038857 -10.220471 -6.347902 0.04033616 -9.955026 -6.454656 5.7389307 -4.918689 -0.82204115 -4.171379 4.8862414 9.2024555 2.1470284 -4.457219 -0.43058005 3.6766577 -0.053185485 2.0027785 -2.1315055 -0.8325677 -0.19849558 -9.822593 -5.154406 -1.0326512 -2.117355 -2.0592782 6.575831 1.2350166 -3.9146764 -0.08828097 2.8227324 7.455861 10.512493 1.8666732 -4.2344923 -1.905149 4.077437 -9.254318 0.5417261 -6.7187634 -2.2318795 -4.8654604 -7.1698227 2.9507694 -8.900604 -1.8812133 -3.8927095 -0.49763247 3.086888 5.134106 0.6821927 -7.5542088 1.6287236 12.222387 13.103173 -6.9558706 2.7035005 4.272791 -0.8130578 -6.095314 -16.357824 -9.549988 -13.35506 5.429587 9.618916 -7.19419 3.9300141 -0.33378923 9.059125 0.6751766 0.81178737 0.72809255 13.9083395 -6.3160963 4.5306907 -8.386692 0.3477608 -2.1653974 3.8006477 9.753865	Ivabradine(1+) is an organic cation obtained by protonation of the tertiary amino group of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine.
11953827	-0.9998656 8.228235 -4.4523168 -5.310497 3.7784626 -8.571341 -10.749678 4.9843354 -6.791253 5.47451 6.2351356 -11.657429 3.2542245 4.770521 2.441986 -5.4597607 2.0398352 0.7694519 -13.249779 5.1365113 -7.3385725 -1.6663616 -2.1650758 -9.15921 -2.919644 0.4031403 -0.43070307 8.849506 -6.4793897 -6.9184647 -1.5335034 0.07544514 1.053984 5.593508 3.6053064 3.0734737 -1.3134207 5.1348495 1.3195199 2.7078502 -2.9557 0.64298344 -2.7640564 -2.6901069 -7.6793447 -4.7551856 5.109273 -2.3790176 -1.2419598 6.0578413 5.8270617 1.2308849 3.759623 5.6242685 -0.08103769 -3.1745503 -1.9076347 -5.1533446 -6.2488494 -3.1797447 -1.40606 -3.2767696 2.54429 4.3279934 -2.7659776 3.7837863 0.21117477 2.6015732 -2.4349165 3.775743 0.8339668 4.313279 -8.961554 -1.3424783 -3.808335 -0.38977146 -6.29161 4.5752134 5.959071 12.329707 -1.336936 -2.9163625 -2.5642614 7.098862 -1.4191922 -0.89744496 2.7518392 -0.8570141 9.045778 -3.0699005 -3.8282256 -2.1533642 -2.7506342 1.1915387 0.0032292604 0.857652 -1.1795645 -1.1369048 -5.1913 2.7014847 -0.7133234 -1.7863536 -6.8203835 -3.0021443 4.180046 -1.3783915 3.736949 -3.8705323 -1.1132337 5.430433 -4.53931 -4.349517 -8.616419 -1.3660154 8.267903 -6.3616962 7.046175 3.5509768 3.6654084 10.17628 6.0818744 -2.9333713 -8.610913 0.33388895 9.50945 -8.789121 12.101211 8.797214 2.7333257 3.61165 13.060499 -2.7644215 -8.498124 5.9904823 9.0453825 0.09494501 -3.1569002 -5.081799 8.145523 7.6269484 -5.1917915 -2.9061742 -0.0009146035 6.713354 10.8878565 -9.959606 -4.1569653 5.0172963 -13.057231 2.53122 8.501983 -1.92299 -12.763604 1.6688368 -1.5620886 -2.7009988 6.250372 3.9120877 6.3601713 -9.38638 -4.0216794 0.7445115 -5.5230026 -7.0530286 7.0528765 -6.564673 11.883617 4.711523 -2.1621442 -2.6360347 -4.502569 0.6889189 6.074173 -0.89488214 2.5913713 -5.776252 6.3268905 3.1319468 -7.488076 -8.0561695 9.501153 -1.7908847 -4.033532 -2.8997571 9.610596 0.01681912 -7.7117243 3.014222 1.33415 3.3021257 14.719039 3.341652 -1.7188256 -3.1919827 -7.409909 -0.8577899 3.3879309 0.005277185 1.5933222 -2.6424632 0.42536774 -12.230913 3.3353493 4.551499 -2.2910395 1.4942293 2.2061498 0.6745003 9.410081 5.0087194 -2.0517642 9.256191 5.082925 0.8812023 6.9179955 4.714681 -3.3445067 2.4980488 -0.75327545 -2.054858 1.3036687 -10.226403 -6.872216 -1.2969524 -13.6540785 3.121345 3.615962 -7.449683 -1.6026151 -0.7500504 -2.9841237 6.2505736 -0.64212817 -5.4330034 0.51866645 4.2211256 4.030217 -0.8632873 3.9695337 -0.50770426 2.979253 -5.0339613 -2.997805 -1.0218142 0.6508603 -3.3761208 5.317232 0.20896912 -2.2461479 4.5484166 5.9147124 3.7224512 2.0817976 1.4065764 -5.197092 3.4571962 5.947382 -9.250395 1.1009232 -6.6619973 1.1102486 -5.027973 -8.171407 2.387168 -3.0242953 1.6071415 -1.1261972 4.7204447 3.5835571 2.7581449 -1.5771708 -1.4654514 3.8890078 8.653664 9.938772 -4.950899 4.952468 3.7767425 1.0975524 -2.1113858 -5.838898 -8.674376 -3.7386796 4.877436 7.188104 -3.8859267 4.661953 -1.6117854 4.2362967 -4.3679442 5.6497765 1.0803322 6.01101 -4.55942 1.8941987 -6.191181 2.7049263 2.9105651 0.8317823 5.4276905	Oxidized Cypridina luciferin is a member of pyrazines, a member of guanidines and a Cypridina luciferin. It has a role as a member of oxidized luciferins. It is a conjugate base of an oxidized Cypridina luciferin(1+).
10629256	5.687614 10.823538 -0.5536818 -3.8248603 -9.589747 -14.313616 -17.969376 -4.4934726 0.13621289 8.61415 16.30002 -11.505113 0.06462801 24.898321 4.0661845 2.8299596 23.364687 1.1297369 -16.66037 15.8438225 -7.464076 -4.1369777 -7.860893 -9.26264 -9.625293 -6.547946 -0.7059877 22.552261 -3.995517 -8.185401 0.7560931 -5.1397896 2.063859 14.57804 9.165648 0.13129109 3.6557968 12.379066 -3.2416468 -4.374594 -5.855865 9.482745 11.276881 -11.1432705 1.1309448 -10.160811 7.430196 -6.428017 1.5064476 3.6293452 15.4321785 -11.666186 6.682261 3.264287 -3.7593048 6.9501314 -6.2408075 -1.8410944 -12.416492 -4.5603395 7.472596 -4.143306 -9.416645 23.45321 -3.9589264 -5.2254004 -0.17444114 3.9195883 3.5627694 2.8138351 -7.463754 4.3026586 -7.021616 0.21566549 3.0152068 -6.098522 -9.942643 23.434788 15.655146 17.777761 0.83609974 -8.075887 -1.7082427 16.483356 3.17102 -14.110986 3.497634 -8.005036 24.58791 -8.232375 -1.3854296 -5.277152 -1.637307 3.682297 -4.450274 15.074067 -1.7146596 1.2280526 -9.440558 -1.7780403 1.1218252 -14.987283 -13.219367 -1.9744933 7.2022786 8.881088 1.9383957 -18.56667 -7.006536 17.478285 -4.898552 -3.310318 -4.030783 -4.0085998 22.57392 -9.982301 0.11830196 4.0108304 10.520702 8.707419 4.552327 -0.6204117 -11.337049 0.8855219 18.273693 -23.898327 20.377485 11.290394 1.2376995 15.761751 7.840819 -3.0076704 -28.304148 13.445258 23.042253 10.260844 2.931594 0.6566379 11.834735 16.45371 -9.113844 -0.29665828 2.0229793 4.7874064 16.648115 -13.609427 -12.723516 12.237858 -7.451687 7.1147666 3.2741878 -1.7002609 -23.151922 4.999144 0.70314324 1.0665514 8.648716 9.451275 12.007973 -10.418599 -13.620849 -1.3463926 -14.054038 -7.254117 -5.462576 -9.362133 28.55366 12.767222 -18.451551 -5.828314 0.18465868 9.342109 12.401518 0.19297387 5.0935864 -5.4978485 8.443296 14.683284 -9.070012 5.7752395 7.978696 2.684358 -12.448524 -3.9451494 12.956376 -9.393687 -17.93046 11.205339 0.62098473 6.4286985 20.409071 2.9428298 3.2123048 -10.23246 -1.0424099 2.7907002 14.834786 -6.1962214 1.8759885 8.633756 10.630593 -3.8326373 5.802308 8.102953 8.167069 8.721338 7.026364 -3.3911984 9.320029 13.982561 -0.58079207 4.917641 -2.4377296 -2.9237363 11.873344 5.2638984 -1.3822412 0.43780962 -4.2453737 2.3123324 14.398061 -18.640383 -7.401767 -9.157722 -15.311724 -8.859936 2.6899185 -4.6623473 5.0932345 1.429038 10.171998 14.311008 6.2194853 -5.8304424 2.2931037 6.833091 -1.8891561 4.210267 -6.1652374 -8.203187 2.5071177 -9.984864 -11.102657 4.138757 -9.713105 -8.159259 4.3378716 7.3651257 -11.990755 -3.54038 8.767158 11.732247 10.652083 -2.6184387 -5.105027 7.0729694 2.8371089 -12.656495 3.538283 -8.239769 -7.64396 -2.9602916 -14.690728 0.4704395 -15.6024275 -5.214721 -4.3260145 -1.315817 7.6321297 2.7261486 5.478041 -10.380194 -0.7700918 22.26234 22.212515 -10.936814 0.80770135 7.069339 -8.206986 -9.998483 -27.2063 -8.69603 -21.286787 10.524884 6.732303 -9.546343 -2.1283357 -3.474895 10.104422 -0.05632119 9.10484 0.31896898 30.44135 -7.6753426 2.1612065 -18.386229 0.9857019 -2.0069525 5.7467494 16.027763	Vinflunine is an organic heteropentacyclic compound and an organic heterotetracyclic compound that is vinorelbine in which the tetrahydropyridine moiety of the heterotetracyclic part of the molecule has been redced to the corresponding piperidine, and in which the ethyl group attached to this ring has been replaced by a 1,1-difluoroethyl group. It has a role as an antineoplastic agent. It is an organic heteropentacyclic compound, an organic heterotetracyclic compound, a semisynthetic derivative, a methyl ester, an acetate ester and a vinca alkaloid. It derives from a vinorelbine.
80762	-2.106861 2.8173864 -3.9681973 -3.2233303 -0.33573616 -6.811011 -1.7645772 1.4411187 2.170905 -0.50322104 8.401955 -8.357954 1.3092464 11.907868 7.232697 1.5220113 7.5093336 2.148409 -13.120733 3.9847214 -1.1799836 -9.073625 3.1714551 -4.3475494 3.602609 -2.1495519 0.80656815 9.770338 -2.3876262 -1.920333 -1.1643054 -0.67563826 3.847212 5.0066314 1.1332655 4.1194086 -0.28852636 1.9710996 1.941978 -3.4860456 -0.18605196 -0.39009583 -1.9534047 -9.083699 2.5165799 -1.2114923 8.455438 -4.144385 3.3224382 8.403291 5.510405 1.317023 2.7157364 5.0364494 -2.6617136 4.499098 -8.5069475 -3.5267694 -1.8996007 -2.7641144 -4.0765705 -2.7248192 -1.9990203 1.0569944 -2.3100405 -2.7454183 2.9189115 5.521604 -4.091928 8.125868 6.109197 -3.3851588 -0.24521676 -0.21478322 -2.9816499 -7.3386645 -7.2200503 11.233309 10.30791 9.975242 -0.10780892 -5.457037 -1.5131866 0.1641782 0.39832398 -1.3055433 -1.3990396 -4.444282 9.667629 -3.6999476 -1.1561453 -4.954284 -1.4729109 0.8442343 1.8029944 4.3740177 2.4324815 1.6220722 -5.7457933 0.61329734 2.3037014 -9.743209 -10.5082035 -2.0928605 7.0966406 -0.34560966 -2.234064 -1.7365488 1.1044114 -4.5989757 -5.243241 -3.059102 -1.3426473 0.19767871 7.3582797 -3.4746382 0.3142169 -4.4972653 2.5629208 7.831148 5.8905134 0.620479 -7.5737844 -3.4436643 8.037284 -4.7970943 5.345114 3.599284 -6.12211 2.9365168 2.0601935 1.1172732 -9.140226 -2.763855 12.05306 7.1248813 -0.9022207 -3.019718 5.7823257 9.722705 -5.0073643 -2.9637752 -3.924172 4.7423396 8.860564 -5.4715033 -3.9339776 0.046394587 -7.6739907 1.1191194 9.355762 -2.7199774 -18.064415 4.405159 -3.822094 3.6771007 8.316911 1.7443743 -4.500269 -6.842913 -2.585946 2.6050944 -1.0044535 -2.6223943 7.88001 -5.8386064 12.842653 4.684058 -1.4273977 -7.291516 -2.2579753 1.5707333 6.24289 -3.6747022 -0.24452777 -0.4021374 3.6034465 -0.12653977 -2.5318131 6.465394 3.2495983 -3.6102557 -9.612741 -4.974846 2.5903301 -4.660309 -6.0681853 5.432098 -0.07271989 2.0152726 2.3742373 2.4337125 2.1613405 0.6530708 -9.331606 0.36476 5.2427335 -4.23695 -1.5000205 -1.9218625 1.7732618 -9.815729 3.4871562 3.6593232 -1.470504 -0.77459294 -1.1043923 -2.880468 5.1361237 0.9112541 -0.0025944375 8.946744 -1.0541588 -0.7055631 2.7914395 -1.0838511 -0.5343607 4.9570446 0.0009306669 -3.4219182 1.9931264 -7.1043415 -2.5311422 1.0403576 -5.9860425 -3.7090862 5.770977 -3.899828 2.1198459 -6.905898 6.577864 8.148365 2.7834604 -1.7838856 -4.874118 0.08752997 -2.8754861 -0.3405433 1.4409515 -5.8065543 -0.6066517 -6.8682036 -6.7551146 -0.593422 3.3377035 -2.773903 2.050197 -0.89928246 0.49201596 0.58512586 2.2266483 6.9467416 2.004628 2.0459173 -2.5015337 -1.734534 2.1550837 -7.3728447 2.108149 -3.675603 1.0746903 -9.0012245 -6.174266 3.0304832 -5.4003134 1.9117811 3.4960988 1.8060896 1.6018062 4.321738 4.820717 -1.6173251 -0.1659326 12.263817 7.9772654 -0.4248184 5.5426173 4.4734654 3.4815261 -2.4827805 -11.718135 -7.041901 -5.7662935 5.2035604 8.751029 -8.023914 2.9266036 -0.15968706 8.638866 2.3770375 -0.7324978 0.44804096 7.115164 -0.33333015 1.94338 -5.585653 5.859737 -3.0521076 4.157803 4.953286	Anthracene blue SWR is a hexahydroxyanthraquinone that is anthracene-9,10-dione in which the six hydroxy substituents are located at positions 1, 2, 4, 5, 6 and 8. Used as as a hematoxylin substitute in H&E staining. It has a role as a histological dye.
24778723	7.8854146 15.289741 4.7401032 -12.122264 3.7328742 -12.308727 -9.493947 6.6240788 -14.872452 11.604229 23.488182 -14.134982 7.030926 2.7811975 1.3723572 -9.226445 3.404115 12.553312 -25.525248 3.4508789 -6.2152343 -6.7309227 0.53992605 -19.162666 -11.993675 13.079684 0.48696715 22.813387 -11.536443 -14.520818 0.37979302 -12.315647 -7.4776554 9.457799 23.351852 14.445455 -4.47619 26.864206 -1.255413 12.109404 -2.2699132 -17.18243 -5.751994 -7.2512045 -21.335926 3.9622958 1.1365517 3.6111326 -3.8220446 8.155307 20.00067 7.578569 15.643025 9.24696 11.600079 -14.816811 -0.5275562 -1.0338147 -2.8921998 -9.6519 -0.555308 -21.418741 2.0399847 25.374887 8.021009 3.7568731 3.4701493 -3.16441 12.070929 -13.82073 3.5057778 -1.5489744 -11.067691 9.138416 -2.0601773 6.341851 -10.051992 15.479523 6.693037 7.4577 -10.016428 -0.24114086 2.004902 17.264935 3.836293 -0.6784347 5.343757 5.075959 25.381155 -14.89615 2.5468812 8.89846 16.542418 -5.397634 -5.5076656 -0.1385813 6.288924 0.1751383 9.8380785 12.018205 11.631105 6.618946 -9.360244 -1.4581208 -21.776993 9.382948 1.9267814 -3.154032 9.996205 21.117624 -12.213746 3.9768758 -23.005804 -6.732681 4.3327565 8.695328 -11.461093 11.379227 13.331156 16.848057 28.984234 1.7996113 -5.59389 1.0052329 15.484707 -42.322205 22.88183 29.578959 -2.7218916 22.2642 22.054752 -16.055037 -10.815811 8.831312 17.732683 -3.8426173 10.248238 3.4934201 27.676016 6.7731504 -10.140104 1.5146981 2.9085321 8.897688 24.159279 -31.915792 -5.8109436 25.202755 -18.413614 0.104445025 4.829095 -0.9591727 -22.119452 3.873062 -9.011698 8.044978 5.713233 22.64996 33.24352 -5.717752 -21.634789 11.31637 -10.286834 -13.665411 20.433157 0.18704371 9.214309 22.588455 -10.48509 14.935006 9.657263 20.28072 -1.0553799 6.4070263 -2.48678 0.94288385 31.910463 8.385277 -17.764402 -18.498667 1.8364049 6.1374063 -10.669886 -3.6137216 15.484526 6.595725 -8.549504 1.2634263 8.653998 15.135074 7.42577 27.800674 -0.21483397 -3.6085305 2.4461977 5.4782 8.321442 11.976012 9.265501 5.515845 -9.879214 -0.24638166 6.279413 3.7007632 9.352296 -9.586872 1.8914764 -5.5663595 4.995811 1.057409 -10.410826 0.45133117 11.5218525 -18.27693 0.9064759 -2.083692 -3.6434987 -6.3328485 19.520313 -7.079959 -8.166846 16.776514 -13.398997 7.424428 -35.544544 4.7505245 -15.344582 -2.2656467 -9.38258 11.518884 10.024848 7.287605 -6.88408 -14.134933 6.8840976 2.0790975 25.227253 -4.2356315 -15.679044 -6.317943 -2.9352794 -2.328954 6.7113624 -7.697156 4.514399 7.5520363 -0.66098815 -0.52572876 -6.112531 20.815413 13.526085 4.25524 -0.4468543 1.5466386 6.763327 -7.3813534 15.491161 -11.195988 -16.116936 -11.426138 9.608405 -11.032744 -4.3899846 -11.637021 13.89851 1.0017482 7.352959 -10.757584 16.869661 -6.924913 -11.736318 -4.199723 5.178292 4.0986643 2.8770978 27.291924 -4.5123787 -6.1661396 16.273405 -9.246439 -9.006684 3.4833438 -9.949097 1.2969488 16.852154 12.709574 6.2529173 -9.635694 12.264762 11.083106 15.537404 6.219628 12.88778 -4.328767 12.521569 -9.959337 2.773282 4.696153 5.470186 8.83167	1-hexadecanoyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:5 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from a hexadecanoic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.
3464811	-0.28277722 3.2396982 -1.3429738 -1.3329636 -1.984725 -0.5143375 -2.0154648 1.4783268 -0.840234 1.7825378 3.8530514 -3.4892251 1.95049 6.992655 2.4937956 -1.9396577 3.9017217 0.115700684 -6.619771 2.3689423 -2.0075107 -3.0302908 -1.5716653 -2.576123 -1.7615288 0.010999551 0.5924135 5.1891756 -1.7162875 -1.3503603 -0.057012375 -1.2350059 2.5049698 2.2355328 3.4679258 3.541076 1.4352111 1.562226 0.29701075 0.51608276 -0.8331372 -2.1359534 0.049310327 -3.1909237 -0.44326237 0.8157934 3.9229307 -1.839152 0.12550174 2.720019 2.5922992 -1.4406435 2.2955222 2.0915384 0.5525744 1.0210911 -2.545922 -1.8300346 -2.359298 -0.58651066 -1.254669 -0.9769027 0.14929989 1.3965499 -1.2764958 1.3858598 -0.32813564 2.1526237 -0.45357758 -0.4232119 1.4928492 1.1380513 -1.562776 -1.5355988 -1.2256871 -0.38045263 -2.623514 4.01772 3.9327397 4.1642423 -0.3653192 -2.1318073 0.59508103 0.5020815 -0.6096803 -0.6811975 0.25926095 -1.263199 3.689096 -1.4143442 -1.7530408 -0.7360638 0.97244847 -0.750287 -0.013220832 1.7685404 0.89533436 1.2774489 -2.5032542 -0.15832916 1.7472928 -4.1082387 -4.5459995 -1.7527827 0.87545836 -0.3794868 1.1082107 -0.4302467 1.9254879 -1.4274106 -1.7668811 -0.34655553 -1.6965417 -2.2745857 1.9391719 -1.8816541 0.9418869 -0.36304212 0.86507183 4.0938587 2.0848858 0.2535659 -2.6034334 -0.77025557 1.7789261 -3.6726973 3.7496607 0.63693154 -0.8641436 1.0416286 2.463419 0.21064657 -4.1668015 -0.099914 3.8358016 1.5213798 0.86690646 -1.8656267 4.579597 3.908284 -2.22044 -0.12596123 -0.69745445 2.70284 3.3945134 -3.9155524 -1.495744 1.9625609 -3.9394867 0.53921986 2.612941 -1.0262059 -8.29741 0.15002562 -0.9115057 0.27077124 3.9811544 1.8205651 0.94953465 -2.423417 -1.895128 2.489749 -1.2146851 -2.0775137 3.3202863 -1.7121655 3.9509432 2.4208508 0.012947679 -0.7492475 -1.1388985 1.6339791 2.4692566 -2.0941737 -0.19591412 -0.7860131 2.146162 1.0784093 -0.66886955 -0.47880253 2.1150696 -1.5770477 -2.7533727 -2.2501135 1.8186243 -2.9662497 -3.1234512 1.4598749 0.57095015 0.26570025 3.6017392 2.7266333 -0.1578317 0.24424851 -1.893464 0.4490604 0.100251794 -2.7003238 0.34193504 -0.40957442 0.56734216 -3.2560487 2.2947285 1.8167228 -0.55451727 0.68676805 0.006042823 -0.9328301 3.5745182 2.2102237 -0.39224568 4.333037 1.6702484 -0.5136674 1.4421064 -1.6201159 0.008769274 2.4018486 1.2645923 -1.4438884 0.71102035 -2.1437187 -2.3273246 1.2737327 -3.0666165 -0.58575433 2.6913223 -2.5326958 0.85935855 -2.3190413 0.7497825 2.9875793 1.0038724 -1.3297148 0.5371121 -1.052408 -0.7991481 -0.48751438 0.5469167 0.10671839 0.083232954 -3.3663127 -1.2097217 -0.75109273 1.3867668 -0.118742034 0.20927075 1.4037625 -1.1187335 1.8680962 0.40705502 2.6395764 2.6329865 1.0669925 -0.622209 -2.4496994 2.0254917 -3.7937477 0.95148194 -2.3386912 -0.69518304 -3.1293533 -2.1655464 -0.016071454 -3.39645 0.75920784 1.9698329 0.8759552 1.0944154 1.9908353 0.6897255 0.41989726 0.5440556 3.5324557 3.3034058 -1.804388 3.010896 3.4490068 0.9698307 -0.9918862 -4.624265 -2.0873294 -4.4251294 2.6908247 3.9217591 -3.390557 0.26618513 1.0362529 2.7135127 0.73759764 0.6952839 0.4887635 3.4542935 -1.1985629 0.3946851 -1.4030397 0.37672314 0.7992409 1.2759957 0.5203333	Pyridoxal(1+) is a pyridinium ion obtained by protonation of the ring nitrogen of pyridoxal. It is a conjugate acid of a pyridoxal.
8186	1.026831 1.8931696 0.43547094 -2.6053457 0.737891 -1.6821053 -1.446319 3.203851 -3.8269656 2.896287 3.6482327 -4.209389 1.290477 -0.6886271 -0.7999151 -2.3144715 0.23291317 3.0597394 -5.0334826 -0.77551407 -2.4036 -1.6687264 0.20659299 -5.9714456 -1.4392328 3.496963 0.218312 4.8682337 -2.768513 -2.9285834 0.32223657 -2.5842679 -0.59395695 3.1730695 4.346287 3.8080246 -2.1054382 6.677434 -1.0814222 3.5692809 -0.6338492 -5.3315797 -0.15208241 -1.0477797 -4.7997184 1.0048403 -0.44946405 0.9844017 -0.25871477 2.9387538 3.4252715 1.6895723 3.4256697 2.4208922 1.6328335 -3.4624395 0.033318773 -1.3898783 0.19889072 -1.4582253 -1.0010325 -4.9501696 0.4275149 6.510292 2.9463425 0.8202248 -0.5405593 -0.5976844 2.272349 -2.2142901 0.15069632 -1.2661252 -2.2361577 2.9328077 -0.78175396 0.6018727 -0.16614318 2.9771714 0.84543777 0.7107083 -3.5135248 -0.8557962 0.79519665 3.8580182 0.48998046 -0.21679567 1.4743308 0.5619201 5.326739 -3.1613631 1.4360914 4.1993756 3.2696486 -0.88818425 0.12596522 -0.80866516 0.56945753 -0.28197646 3.30103 2.984616 2.4687762 2.3620114 -2.4781146 -0.13004972 -4.4454923 2.9948356 1.1011056 0.8301132 2.12404 3.999524 -3.0229352 2.3962705 -4.7670226 -1.3052708 -0.005034052 -0.27327335 -0.56363434 2.459518 3.0192604 4.943975 5.8610353 2.2627728 -2.3319929 -0.64172786 1.8343368 -7.7522345 3.6101582 4.8753185 0.36300886 2.9216926 5.9965425 -3.5623214 -2.3184493 2.0329714 2.8413656 -1.4718169 2.7972882 1.2349659 6.5291204 0.573329 -3.276868 0.73469293 0.04248903 2.641336 4.7527065 -6.7907457 -2.5538075 5.2801313 -4.403405 0.3742857 1.2374269 -0.27179784 -4.0957084 1.2332597 -2.258197 1.4035381 2.6617575 4.2775536 7.2470293 -0.57526577 -5.100892 2.3004656 -2.6212013 -3.6407301 4.1646504 0.63973683 1.8461757 5.070306 -2.5527816 3.1226983 2.140773 5.003845 -1.0209969 0.6622236 -1.5123717 -0.32517546 6.365753 1.985705 -5.819722 -6.4034743 0.5878322 0.7843135 -2.1408029 0.62802744 3.7448354 1.8109843 -1.3278648 0.07166416 2.5410814 3.6765873 0.8068239 6.5070004 -1.1233493 -0.1628183 -0.18194877 1.1997623 0.807166 3.3098915 2.8561451 1.3039757 -3.4440243 -0.7546246 1.8332754 1.4561222 0.7449433 -3.0323715 0.35253826 0.41394114 0.33773085 0.26962835 -2.605553 0.20911506 3.3990908 -5.3298836 0.36490715 -1.8595108 -2.5281117 -1.2640367 3.811614 -2.3765502 -2.2866228 3.6043096 -2.767137 2.5887585 -8.337991 1.7757927 -2.6969664 -0.55071753 -3.538827 3.2686934 -0.30876753 0.43752378 -2.2622502 -1.9598771 0.4913069 0.27576405 5.13152 -0.9010191 -2.0461872 0.015584409 -1.4334005 -1.4171115 2.1668892 -1.1405147 1.0897619 2.131133 1.0984901 -0.69475263 -2.3537672 4.4624662 2.905739 -0.74588317 -0.26268747 1.6964221 1.1639632 -2.1879635 3.313283 -3.640713 -3.2874436 -1.8839314 0.8711856 -2.6851635 -1.3065224 -2.9722614 2.2329338 0.46013886 1.1894373 -3.4662778 4.346035 -0.6290821 -2.7550833 -2.75141 0.16987762 1.0241815 -0.4423848 5.0301285 -1.4306825 -1.3566843 4.264067 -2.4908705 -3.7318664 -0.43820715 -2.2443633 -0.9073523 4.5466056 2.042894 0.9809705 -0.87573904 3.5691803 3.9450128 3.5459924 1.2113612 2.787882 -0.08432834 1.3658502 -2.6517863 2.5432158 -0.0034053847 1.7370206 2.244595	Undecanal is a saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. It has a role as an antimycobacterial drug, a volatile oil component and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It is a tautomer of an undec-1-en-1-ol.
45266815	2.9634628 3.5434732 -1.9539281 -1.6873391 -2.2834532 -0.68204904 -3.3892858 -0.41733444 -1.2816703 5.631948 1.0487897 -0.5575526 -0.19254398 6.032167 -0.023393467 0.8759488 6.574491 -2.0618587 -2.7929466 2.5010583 -2.762765 -3.7793264 -5.743679 -1.4601477 -3.615656 -0.5762446 0.7059486 6.8553247 0.88517135 -0.47412217 0.53470206 0.8798639 -1.6244084 1.0188884 4.813425 -1.9383509 -0.7190987 2.5872347 -2.0447073 -0.766852 -1.3300682 0.6937928 5.0130115 0.34572774 0.6475123 -3.2967763 0.67243725 -2.0377777 -0.6547488 2.13509 3.4262393 -2.140272 2.4762707 0.23694482 1.775666 3.3932176 0.10516901 3.099407 -0.4970453 0.6992194 1.8086774 -0.97961605 -1.6588814 5.2261624 -0.44897705 1.0145237 0.66382617 0.8125116 2.5891902 -0.87148243 -0.1025904 2.8112192 -2.7966514 -1.3450358 1.6625712 -2.5921474 -3.3506854 3.5661912 2.8389273 1.5982254 -4.20318 -0.0003001392 0.33773226 3.8731692 2.3295612 -3.1536117 2.334927 -3.386922 5.615441 -1.9831262 -0.07570821 1.5832154 -1.116662 2.6263456 -3.0736568 0.83779466 -0.6466271 -0.75029355 -0.27032474 -0.63818413 3.2933514 -4.4202275 -4.591907 -0.26040238 2.0738912 1.9292939 -4.0636053 -2.6110406 -1.303771 3.4102361 -2.0143387 -0.43795413 0.7801717 1.2573025 1.2824042 -4.24363 -0.082056455 -0.96372217 3.6610727 2.348638 -0.27237776 1.3920573 -0.15015474 -1.4244283 2.4369154 -4.3779454 3.5377486 0.023775429 -1.9435744 2.8683455 1.7220111 -0.017225422 -6.504406 2.4234807 4.945363 0.36635906 1.701442 2.2434607 4.5489397 3.4364493 -2.6446724 -1.4248837 -0.22847356 3.5037816 0.18162173 -2.655418 -0.9037689 2.7945395 -4.9164605 1.213738 -3.1054232 0.04301417 -3.6720333 2.9070928 3.3153238 -3.0338228 2.0978298 3.4723608 2.2723155 -2.392783 -3.1104019 1.8655854 -1.9293897 -2.8384972 -4.688656 -0.854386 2.0308084 1.6247218 -1.086498 -0.6009383 -2.265402 1.0960702 0.058114536 0.47760326 -0.7817181 -2.4000654 0.62251717 3.3730056 0.36253807 1.9601052 1.4100196 2.4749475 -0.77069587 -0.67465115 3.477126 -2.3855143 -4.2574024 -0.14726605 2.049073 1.3840796 3.7726135 3.34403 1.7818733 -2.2867644 -0.91019106 0.57381195 3.1298041 0.20673694 2.0768929 2.8043368 1.2557037 -1.8355246 2.8888538 3.0857644 0.16558826 0.05407664 0.7168554 -0.87582636 0.6585876 2.474511 0.9559299 1.2017026 -1.2504835 -2.6249514 1.2889276 1.5255634 0.36267805 -3.346437 0.22034049 0.26254869 2.036915 1.4866172 -0.61414546 0.9638357 -2.3246207 -1.0721785 -2.0908294 0.43350193 -1.8304182 2.1084244 -1.0568478 -1.4931029 3.3593132 -2.6056223 1.8193481 2.3890245 0.8865455 -0.15100047 -0.110509425 -3.7049878 -0.84762126 -0.4541818 -0.71963125 -1.2558846 -2.3686318 -0.70513296 0.19410715 1.1738864 0.03676268 -2.3212998 1.1216295 2.0189757 -0.65367395 2.1190832 1.4160149 2.3932931 3.8184962 -3.0501523 0.41694665 0.42432004 -3.4420373 0.3900169 -3.0441408 -3.4006793 -5.308976 -0.25055045 1.0405581 -0.7558066 2.5271957 0.016738892 -3.7868836 -0.19566408 -1.1692619 1.9632058 0.41591275 -4.154105 -1.056916 0.5204874 -0.59606737 -3.1829221 -7.5086293 -1.429666 -1.7324861 0.6938983 -1.577168 -4.999491 -4.747004 -1.5680476 3.8587599 1.396803 0.23077387 -1.4140637 5.1426563 1.6849521 -2.0853963 -5.0761566 1.4477261 -1.7558203 -0.48560053 3.6423225	(1R,4R)-4-isopropenyl-1-methyl-2-methylenecyclohexane is an alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively. It derives from a hydride of a p-menthane.
70698352	-3.2545216 8.472781 0.79096466 -3.1493127 -0.34108692 -21.31022 -5.482422 2.653584 8.81787 4.1378655 7.1612825 -12.08795 -7.103151 17.615429 10.277104 -1.1856265 8.792294 -5.3140497 -28.503271 12.634062 -8.627989 -15.784655 -6.958929 -8.872961 -6.1177273 1.6445103 -1.214448 12.001416 -1.1881404 -5.8642116 1.6799555 -1.3000886 7.4881887 9.589533 13.378643 4.2197075 -3.7226458 8.8335085 1.5914283 -2.1714087 -10.630562 3.0155563 -2.4495628 -5.950318 2.2807555 -1.5980489 8.941763 -0.009301536 0.38802782 21.078152 11.220648 -3.1325336 9.260214 5.053703 8.472094 2.7428951 -9.285455 2.809924 -5.552268 -1.0740169 -0.7805804 -8.495025 -3.3664653 4.058626 -3.8745298 -1.7625779 4.764446 5.7283325 -2.8571153 -2.0270433 4.437049 1.1779017 -5.856201 3.8259742 -1.8434685 -9.030276 -18.243412 19.627794 8.897372 8.802054 -4.6307783 -10.924685 -1.9963833 1.4297112 4.5094595 -2.5216913 5.579229 -0.38090932 15.382705 -7.9318438 -2.0634756 -8.672037 -2.046522 -0.6620384 0.36451018 -2.5865326 7.1201177 1.5231209 -4.7583976 -1.6989462 5.7940583 -8.66958 -16.39337 -3.3213875 13.657901 4.380739 -1.1613148 -2.5762231 4.135403 1.75863 -9.592268 2.689806 1.7218891 -1.9380044 20.201876 -10.482695 -3.431705 1.2153292 11.7401905 12.366639 12.171788 1.9157932 -14.156498 -6.5632133 12.538493 -20.523901 14.28288 12.158521 -14.167023 5.975464 0.72416705 3.4675655 -16.301289 9.158642 25.98286 10.988256 3.0267932 -8.337138 13.173362 17.617403 -8.886892 -2.0184228 0.31021243 7.5259733 24.653584 -11.014422 -7.477483 11.684975 -14.1235285 1.7137975 15.991542 -0.68182135 -19.855267 4.121888 -4.247162 7.4554973 19.294516 7.2761087 11.605172 -10.842247 -13.849238 0.8478556 -7.713808 -2.8578901 14.052163 -4.787043 29.512264 8.644703 -8.3621645 -4.9702454 5.726496 9.328726 12.172585 -6.105006 0.080152005 -0.3205025 13.026196 8.411473 -5.52954 3.597199 -4.416795 -1.3169796 -17.155487 -3.6731439 3.5060506 -4.2903943 -1.9722435 -2.1513913 1.675294 -0.48706394 9.373555 2.329685 2.8935773 6.402073 -7.5325675 4.379963 5.2102156 -1.481329 -0.9013915 -1.3282917 2.481221 -8.605328 6.1876636 12.283265 3.177026 -0.13753457 -3.6647036 -2.338551 4.143785 7.42462 -0.39433086 4.9227395 -5.3547235 -2.3439279 0.9683883 6.5542364 -0.9794038 5.1019573 1.6903689 -8.629234 0.80029327 -11.194325 -6.3453593 4.089543 -7.681992 -8.077952 2.36582 -2.3208978 6.197511 -5.2446456 3.967268 10.5347395 6.9737554 -0.090718 -6.5948853 -0.98407364 5.1643357 1.4550809 -7.9084272 -6.437611 -1.9880633 -9.9382925 -7.3707356 0.22915712 8.991546 -0.7938417 5.6892033 -4.3617845 -4.6546373 -0.23746854 3.8654416 8.3455715 -0.10769737 5.046126 0.5327309 5.4630404 3.2098875 -16.101175 -3.1741526 -4.328388 -5.3615727 -9.051681 -3.0048797 5.1870637 -7.097713 -3.653893 3.4277027 3.3207698 6.780915 4.7767577 5.0083523 -1.8907596 -0.20790455 11.870193 21.624866 8.56812 5.065221 -0.17248692 6.5352426 3.636672 -7.446588 -10.9093 -3.2874978 7.483875 12.826733 -12.072001 -2.1424727 -4.6363387 15.71931 5.060362 2.030136 -2.8761487 19.515223 -3.900505 6.951551 -14.275984 1.0595423 -5.7224636 7.3756304 6.671604	Cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside](1-) is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]. It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside].
12305769	-2.585731 2.5393147 -1.4485687 -3.6578894 0.062386893 -8.038923 -3.5129814 2.1300302 -0.19535078 1.3669109 6.9715533 -7.7316575 1.5424998 9.803578 6.7690177 -0.067512915 5.867594 1.3987122 -11.574621 3.1288278 -2.33458 -8.547607 0.12962198 -4.590994 2.126658 -0.6941037 -0.37244132 7.8023024 -2.6839604 -2.661928 -0.7483721 -2.939147 4.0139184 4.222708 0.4149884 3.459745 0.08807178 3.213924 0.13794725 -2.5004044 -2.5347097 0.897622 1.9554389 -7.6032095 1.1207426 -2.1349492 6.717413 -2.399782 1.6408588 7.265588 5.1212754 -0.36309257 2.774012 3.6132848 -2.5607052 4.2826853 -8.574739 -2.566092 -1.9609399 -1.4012183 -2.164732 -2.8111558 -2.4184184 2.802849 -0.80016893 -2.5988877 2.3795187 2.5560703 -2.4862645 5.062316 2.8924122 -1.2288514 -0.5717228 1.342798 -1.4717908 -4.908038 -5.140889 10.232737 7.3206124 7.1687584 2.0279894 -4.09318 -0.019892007 0.67756957 0.6535576 -2.3669097 0.7163662 -3.0601108 9.883656 -3.810809 0.025222974 -4.9641476 -1.5121647 -0.8709977 1.2201227 2.7051525 1.3600867 1.8970978 -6.939991 0.3334754 1.0101663 -7.6548495 -8.871856 -1.9187372 6.622924 1.7134271 -0.48222715 -4.0209994 1.5584958 -0.92399704 -4.660575 -2.1542044 -1.5107844 -0.9316046 8.316081 -3.6679723 2.051674 -3.4243956 1.8769577 7.5506697 3.0768135 0.41567472 -6.8699493 -1.7512267 7.8120785 -6.973952 4.0579643 5.799901 -3.446019 2.157294 1.861267 0.6912131 -8.202346 -1.6572112 11.131095 6.849366 -1.200481 -2.9015102 5.5660725 6.807806 -3.3427963 -1.4299009 -1.8386269 3.9835432 9.041305 -7.368836 -3.1953082 0.18759255 -6.8571696 0.45053065 7.866709 -2.778471 -14.445983 3.0630114 -3.9513745 3.541998 6.657261 1.4020547 -1.5255725 -6.773854 -1.8238193 0.72196794 -0.842566 -4.030643 7.0401583 -2.9073358 12.432983 3.5865471 -3.0744257 -6.1934447 -1.049497 3.2280462 6.5489116 -3.2969973 0.8696199 -1.6837461 4.2764926 0.31332383 -4.420824 4.4038343 3.079536 -2.7691488 -10.639541 -3.680064 4.050775 -2.009806 -6.5848613 4.078048 -0.7682286 2.2659268 5.383238 0.0526428 0.31565034 0.18775094 -6.0514665 -0.16850547 6.2261314 -2.4314382 -1.3686976 -1.5575212 1.0128416 -8.685106 2.2105587 3.5938504 -1.0178542 -1.3349085 0.18879376 -2.808222 5.169624 2.390833 -0.552939 6.3526945 0.030022947 -3.3626113 4.120791 -0.3670718 -1.9676051 4.135738 -0.28581107 -2.4854145 2.7502954 -7.6889834 -4.6265 -0.93456286 -6.187223 -2.6254504 5.2686214 -2.6352177 1.2102858 -4.6614904 4.511779 7.486104 3.3744836 -2.11379 -3.995245 0.09362988 -2.3633285 1.1165706 -0.53886104 -4.71519 0.50752944 -4.960911 -5.941891 0.72181654 1.8509616 -3.4809828 1.1352917 -0.46720833 -2.5281796 0.57220095 2.9175148 6.9877596 1.1312132 2.337456 -3.5628738 -0.82876956 2.3677645 -5.2400823 1.1007239 -5.2597246 -0.3509833 -6.662033 -5.553794 3.537127 -6.721999 -0.5467231 1.1868595 1.0014048 1.0692456 3.2276409 3.8029487 -3.17298 -1.2771292 11.5564165 8.395611 -1.7406986 4.0318933 6.9122176 1.4846418 -1.3904586 -9.712405 -6.9916954 -4.8254275 6.312227 6.4636993 -5.741666 1.4813821 0.5693741 8.521175 2.6079226 1.3377438 0.41006938 7.862717 -0.52378654 1.0496782 -5.462744 4.7366314 -3.3714387 3.9534032 4.637499	Alphitonin is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 2, 4, 6, 3' and 4' respectively. It has been isolated from Alphitonia excelsa. It has a role as a plant metabolite. It derives from an aurone.
40473159	2.4678907 6.823955 -0.6071357 -3.7628808 -2.5549424 -5.6200194 -5.712899 3.3546853 -5.900726 7.466286 6.3757606 -6.424847 1.6365778 3.382492 1.5532049 -4.09416 2.0264814 3.6809354 -9.530385 1.9141581 -5.2410417 -5.7086825 -2.1129653 -7.9805074 -3.0214598 5.034671 2.0828366 9.78691 -3.1460083 -7.0206137 -1.8557904 -6.229758 -1.7158457 5.824549 8.525154 5.3788676 -1.3472004 8.366392 -1.5983454 4.7900896 -0.24769568 -5.401475 2.3195026 -2.8579204 -6.7409782 0.35191953 -0.17511253 0.7527591 -1.482408 4.557538 7.9403915 2.2568443 7.151763 4.9052815 2.4603567 -3.3321733 0.84352267 -2.4297585 -0.45946804 -3.2829628 0.97878766 -7.6149206 -1.0923933 7.991185 2.252255 0.21865132 2.0031838 0.28953004 2.8934078 -4.2759776 2.8074393 1.7158685 -5.0041304 1.2521418 -1.6148189 0.11524384 -2.3382192 6.8691187 2.878702 2.69028 -3.4053662 -2.1616385 2.9426906 5.840842 2.2502434 -2.1052444 1.8512725 0.8996302 8.67469 -5.731137 1.8103492 3.7008169 4.81742 -2.000059 -1.9334481 1.7341331 -0.63707876 -0.1369333 0.20444438 0.9853922 2.164381 -0.5987502 -6.700339 -2.8325124 -2.8017182 3.2321234 0.029079987 -0.64802015 1.4371094 5.7477784 -4.720457 -0.91752774 -9.030815 -3.0536358 1.1730337 0.8023769 -2.1302176 3.1871974 5.2476525 6.8556676 9.248119 0.20113698 -2.5691624 -0.68185407 5.312113 -12.461651 8.279844 9.326881 -3.232166 6.535523 10.368415 -3.8363159 -5.3684435 1.5734935 7.636484 -1.0828834 2.8413484 1.6625779 9.58591 3.2420928 -3.3564258 -0.3508621 0.35615984 6.406247 8.744209 -9.974075 -2.4795632 5.8269086 -5.7542524 0.70626205 1.7090303 -2.7909083 -11.778057 1.6177111 -2.4491322 0.0864814 4.5148554 6.765397 9.216663 -2.8842714 -8.93279 4.693972 -2.77755 -6.5095153 6.55937 -2.0486557 4.9456735 6.5775976 -5.458767 4.166016 0.59750885 6.8315916 0.5551962 1.0332415 -0.13383055 -0.33550674 8.453717 3.65505 -4.7425895 -4.918846 3.0081134 2.3151429 -6.4711075 -0.5113641 5.7484426 0.6279803 -6.0151725 2.483621 3.122812 5.919505 3.3319173 9.815 -0.7040401 -0.7354194 -1.2146043 3.0759127 5.5142 4.183103 3.1041803 1.7981764 -2.1127896 -3.2712793 2.5432518 3.1411147 2.8100188 -2.8251529 1.2170352 -4.764517 2.7451394 0.08465937 -1.8231698 3.5336213 5.0747175 -6.6449924 3.0139513 -2.6207366 -3.4019618 -3.734509 4.3178897 -4.5908875 -1.0856768 2.603478 -3.82494 4.1004915 -13.860623 0.44013798 -2.9304276 -0.59291565 -4.1542616 2.184287 3.4742231 2.9572906 -0.07469463 -5.761361 2.6449904 -0.8435779 8.933519 -2.888122 -4.6023345 -4.9390917 -1.75775 -3.256247 -0.9230832 -2.8171651 2.1627007 0.8208161 -0.33924618 -0.28683516 -5.252668 4.10999 7.8332276 2.7362394 -1.3443724 3.28713 2.5047834 -2.9949284 9.131569 -3.95903 -5.612325 -4.321984 2.352595 -5.4951363 -2.881044 -2.4261181 0.22054465 2.1459196 3.9973073 -4.7290936 5.874747 -1.6192228 -3.3763623 -1.2526985 0.44316977 3.3596263 3.0394115 7.001013 0.6600208 -0.009247765 4.2186513 -4.923674 -7.522561 1.7679566 -2.4252117 0.9690082 7.710773 2.3939638 -0.9371601 -1.2208248 6.3341503 4.860535 3.9156747 2.9732387 7.1588 -2.022323 2.1854925 -5.5532713 4.8030586 0.6196135 1.9465418 4.4362106	13,14-dihydro-Delta(12)-prostaglandin J2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-Delta(12)-prostaglandin J2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-Delta(12)-prostaglandin J2.
91845076	-2.3271275 9.6331835 5.842348 -0.01698343 0.9293037 -25.047789 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.154688 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.8504305 -6.4560146 11.793383 2.688532 -0.2751307 -14.779299 3.5481265 -2.700586 1.7725741 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.5018768 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306706 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.128675 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.7237253 1.2086354 -8.1484165 -18.997438 14.4773445 -2.0348852 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675826 2.2456665 -0.8849634 -6.885982 9.922898 4.7550173 -0.0877838 -4.3583045 11.021787 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041644 3.8765008 2.604258 3.9227138 -8.300025 8.10163 6.9527087 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.7663039 4.587366 -12.976498 18.285799 26.465322 6.0833225 7.574935 -4.065649 17.140242 16.221905 -10.916314 0.7550254 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721073 -15.527658 3.4320884 12.275759 4.8924313 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642932 -0.68687254 7.006269 -2.8649328 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892763 -3.8947146 -3.8307428 2.0962121 14.157765 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463151 -12.124666 -0.4190532 1.3232121 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376395 7.742531 6.6075087 2.2565205 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733725 2.5199404 -1.0915827 6.8574843 15.635999 7.175483 -1.2477546 -4.081863 0.68873054 -0.17064294 10.499932 2.9981654 -2.367713 -10.282071 -4.9093747 -6.9835734 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173733 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.6558532 -16.437561 -7.2368507 -5.533235 -3.2487824 -1.653499 -1.4371341 10.916009 3.7739248 1.3952419 -8.576841 -2.7598069 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.997362 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372951 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264683 -0.6336344 12.248741 -10.879715 -7.742873 -5.876205 15.016404 5.009166 3.9618795 -6.2984996 21.25006 -1.1056294 5.5612497 -16.945242 -2.047006 -4.920011 9.9335375 4.5754657	Alpha-D-Glcp-(1->2)-alpha-D-Glcp-(1->3)-D-Galp is a trisaccharide consisting of 2 alpha-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->2) and (1->3) residues. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp.
39484	-0.7188304 4.3285265 -1.7395513 -2.1052988 3.3081617 -3.7681108 -5.497647 2.0279617 -4.9848957 2.2165189 3.124612 -2.6654603 0.17964435 7.115599 3.4281857 -3.1372275 0.6401295 0.18680495 -3.5901816 3.010996 -1.6996763 0.0967235 -0.81103647 -2.5452042 1.1997051 0.55227983 -2.3036656 2.5011353 -0.7882127 -4.036591 -2.1179147 -0.23966423 1.9933294 0.035450414 -0.47722128 2.672359 1.7945977 0.79233176 0.074033394 -0.8911845 -1.7932335 2.7736928 2.5034413 -0.9245566 -2.0925043 -1.0518737 5.8905735 -3.8273118 -0.77283007 -1.2111108 4.813851 -0.71062213 2.2987254 1.1275338 -2.0877688 -0.43425837 -3.2707584 -3.926155 -4.2277446 0.6684256 1.3492916 -0.3336531 -1.3511542 0.25822002 -0.8682919 3.5069525 -3.7606223 -1.3396065 -3.5351021 1.9726095 0.013490319 2.1936648 -1.5650396 -0.54630214 -1.2256061 -0.20671403 -4.1201673 3.375297 2.1876054 3.9538214 3.4219024 -1.9502017 1.6092767 -0.51366097 -3.1763859 0.2516057 1.5307049 -3.0490077 4.591326 -1.1068857 -2.2298548 -6.881917 1.1504161 -0.13708575 1.3649731 0.63648605 -1.262116 0.35938329 -5.3085 0.465378 -2.5491605 -3.011081 -2.109657 -1.3142583 2.041971 1.4000555 0.45727557 -3.8085778 1.7484161 2.0632281 -1.188564 -2.4952745 -4.504421 -3.5845833 4.7336674 -1.758364 4.2139354 0.8500869 0.015688688 4.6198564 2.0516458 -2.702934 -1.8812745 1.0510107 6.22896 -6.113829 3.026239 3.1603155 1.0863007 0.24699357 3.5287943 0.6162286 -4.048056 0.4917996 4.872882 3.67145 -2.4947624 -5.1889496 -0.38872427 3.1193833 -1.0072455 2.2374923 2.0681922 1.756021 7.987104 -3.6310573 -0.69182163 -0.11736624 -3.6611936 1.5934627 8.296338 -5.2056136 -8.773619 1.1698778 -2.3944995 -0.2929112 -0.14350416 -0.92570317 2.2100525 -7.19489 0.76350224 0.26483312 -2.375171 -1.0266429 4.7934027 -0.55259097 7.1449046 1.6081449 -0.45148408 -1.0038984 0.9603735 -1.1934158 4.6223392 0.34903258 3.10782 -2.1753182 3.1232984 -1.1191039 -4.534549 -0.47344032 5.5085697 0.22469285 -4.400553 -3.609528 2.7800941 -0.47593492 -7.2023783 1.8925894 -2.6139424 -0.9448987 7.9534874 -2.192037 -0.93821055 -1.4513128 -3.7573707 -2.6058595 2.1766577 0.5327168 -0.37658682 -0.49505258 2.6579728 -8.44345 0.48223898 0.74631643 1.7023364 2.0165036 0.28451532 -2.174462 5.5583816 0.9195821 -1.1822231 6.391634 1.9969153 2.1213613 3.4261425 1.8629208 -1.7797933 2.7960508 -0.31111792 -3.9033606 2.5355184 -6.3592 -4.146913 -3.843683 -3.5456986 0.69158727 3.930344 -2.4916668 2.5951822 -2.4626315 1.5946714 5.093862 2.9607093 -1.5288744 -2.3817415 -1.8885546 -3.4382195 -0.70546144 -0.59772587 -0.70442927 -0.41399738 -5.777936 -4.3694897 0.09886255 -1.2044472 -1.8453022 4.285173 -0.95754373 -3.3247786 1.636533 -0.56940085 5.9342957 4.468192 -1.158413 -0.56126004 0.6972362 3.2417734 -1.6133757 -0.86799 -6.3502445 -1.8224854 -1.4077772 -6.5748167 2.1719291 -4.096357 -1.1213572 -2.3519104 2.2919714 -0.4615893 2.9024544 1.6339995 -0.62680817 2.5835724 6.99444 5.02967 -2.0179117 2.8436358 5.0827146 0.006810397 -0.30022448 -3.0426905 -4.977615 -2.9170058 5.098261 1.2360443 -0.9663724 4.3094826 -0.89210886 2.0391428 0.6518757 0.8953365 2.1878994 3.8550732 -1.24829 3.3192081 -2.7736948 0.059369296 1.7496694 1.2261702 2.844629	N-methyl-4-phenylpyridinium is a pyridinium ion that is N-methylpyridinium having a phenyl substituent at the 4-position. It has a role as a human xenobiotic metabolite, a herbicide, an apoptosis inducer and a neurotoxin.
45266686	0.42867786 16.117176 6.66911 -11.551533 0.7755447 -32.98566 1.9073987 12.182877 9.808155 4.9805284 12.01071 -14.605703 -6.346878 5.7356257 -0.8627528 -11.894153 0.20093495 -4.9989576 -31.094872 16.045492 -22.849052 -22.191046 -18.944366 -15.6637945 -14.914536 5.0164227 7.5531487 14.807798 -6.517667 -17.831442 -0.66454864 -11.120279 3.0380604 17.044348 22.74892 8.061735 -0.5353857 17.049212 -0.46724626 11.0608015 -12.390734 1.7121048 -4.4998283 -5.4750524 -19.383093 0.25647798 3.9107208 7.6483502 -5.2403336 18.858032 25.171665 -1.608638 12.797472 11.307417 23.141584 -7.4408684 3.203547 2.594925 -10.197056 -5.0039077 4.32628 -10.158583 10.735103 11.2073555 -11.299476 7.9240003 11.408441 5.527243 7.3200693 -7.0409083 3.3350255 13.02148 -22.85717 4.772269 -9.027004 -3.663451 -25.690592 8.99363 2.312817 12.364409 -17.98306 -17.68891 -6.8329487 7.7200484 6.667399 -7.7320533 13.038959 15.277818 15.996929 -3.4139452 -4.2317524 1.3919084 0.96912086 8.988822 -10.206553 0.37975556 14.120151 -0.82476145 -1.8164295 0.5471044 11.910641 6.191714 -20.410875 -7.443213 2.5580971 -3.6992855 -1.612853 -5.109347 2.7599995 19.40912 -18.941154 -6.573117 -9.03481 2.432508 19.972666 -6.3326693 0.24606341 4.4868984 16.152082 14.649402 20.987627 -1.5598004 -24.654665 -5.681197 14.059094 -31.157225 33.940712 24.663769 -6.0036826 16.917475 16.82949 3.928651 -23.990002 24.699875 30.479399 2.0843823 8.51894 -3.2383466 33.894073 14.626807 -4.2223964 -6.7299733 5.5762863 16.518108 36.210003 -21.606064 -3.802557 28.375492 -20.497496 0.5294422 13.958062 5.1507344 -25.718136 2.0833356 0.5931264 4.8903475 26.90384 16.809828 27.349215 -9.638449 -27.564854 3.2729268 -21.07257 -12.667371 10.136204 -17.977415 38.862545 13.285 -23.456339 2.177238 7.89319 18.608019 11.328373 -3.8407772 -2.432722 -9.589459 31.211891 21.703138 -7.450197 -15.748633 1.3761047 1.9827286 -14.003683 4.4479084 9.214471 -2.427951 -2.9619925 -2.1477187 8.195574 4.9367747 19.52225 18.44892 5.198413 -1.6065966 -9.431729 7.12264 7.503984 2.707766 -1.1955572 -0.4023149 -13.807343 -9.981419 10.942534 23.510145 6.4903903 0.32105887 7.104058 2.5292077 10.233372 15.969479 2.332341 -4.536517 -6.4180045 -2.210863 -2.988868 10.300151 -11.374921 2.053084 13.26267 -2.9230275 -3.159216 -2.2433755 -11.265522 10.029793 -18.629719 -10.730919 -10.190291 2.3703573 -6.3875394 6.7680583 -0.5839233 9.582714 -8.768345 -2.7823584 1.8760952 -0.079909354 20.541922 -3.4060578 -11.626963 -1.7783567 8.0777645 -1.8081719 -4.2826123 -9.199866 14.7100935 -4.236369 1.3900024 -4.5142703 -8.802738 1.7323354 16.493595 9.105671 -0.81189716 8.762258 -0.4442824 9.984939 8.63509 -21.087168 -2.4605064 1.0955737 -0.4403498 -10.65942 -0.33082113 -2.049249 5.3363414 -2.6126246 6.2680516 8.180815 16.32935 -8.267253 -0.5181245 2.929198 11.273281 4.5837398 26.644482 11.20495 2.384322 -9.68289 0.3185333 5.080568 -4.1469865 -6.683303 -7.930288 3.0760996 19.689064 -9.324697 -4.0690036 -6.5524564 14.098738 -0.45096418 20.470978 -4.6720996 24.771751 -12.29638 2.5478864 -22.31964 -7.200122 -1.0187851 13.751348 9.623645	UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysinate(3-) is trianion of UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine. It is an organophosphate oxoanion and a dicarboxylic acid anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine.
56955904	4.177953 0.5848478 -0.8649265 -4.097733 -2.794492 -0.16007441 -2.512383 0.79731995 -0.5668573 4.869054 6.02174 -6.358204 -0.8624778 6.68577 1.0162661 -0.8850369 7.5024505 -1.5815256 -6.433487 2.0129125 -4.4681516 -7.22552 -4.841647 -0.8278953 -6.1245317 1.4181856 0.12532306 12.171588 -1.466495 -5.6039124 2.417799 1.0376904 -3.7970607 4.2529464 9.353629 0.27095082 -1.3356365 4.042379 -4.0184436 -0.2778901 -3.4761257 -0.14313875 7.5328555 -3.7075343 -2.7731464 -1.2951581 1.207851 -0.67873394 0.50989914 5.0683765 3.8178952 -3.0540073 3.1636658 -0.769151 1.0673476 5.1705985 0.7797407 4.6663837 -1.494118 -0.18804152 4.0235076 -6.684225 0.24091431 10.441873 -1.6696105 -0.864539 2.459731 2.7457705 1.9842921 -2.6266117 -5.334126 0.67113435 -6.7576375 -0.2446096 2.7766025 -2.9183457 0.057453852 7.1751676 2.529351 3.8171175 -4.5928473 1.0259874 -0.82652783 6.9541464 2.36788 -5.220464 4.4230556 -4.0183983 10.530087 -3.6305938 3.1153307 -0.08560693 -1.6603085 0.26586604 -0.92123014 5.656919 -1.3387572 2.734368 -2.1882267 -0.48802572 2.211251 -6.733098 -4.9669733 0.38491476 2.21877 4.448166 -5.104701 -5.160839 -4.664769 7.5993 -6.3562737 2.0269551 0.63783264 -1.0208299 4.0711193 -3.6362784 0.46395686 0.03891805 3.9141152 7.468434 2.7447782 3.2010152 -1.664192 0.11133647 4.619608 -9.666438 7.667778 3.0997334 -1.7340564 6.0721135 4.4409924 -0.3079106 -8.489177 3.1521463 5.7597427 1.6675658 3.288792 3.5567703 8.5027485 4.5019126 -5.453077 0.5598402 -1.3540101 2.4633918 0.035770357 -7.195461 -5.015683 5.077864 -4.230013 0.4396279 -4.5833077 -1.3888092 -6.375336 3.1583126 3.1046631 -3.148644 3.3221638 4.583846 6.6293497 -3.7105632 -3.9774513 1.75747 -4.933913 -4.9152145 -7.2923164 -0.426331 6.8717346 3.7657082 -4.1987333 -1.1807361 0.8049299 6.4238105 -1.875464 1.8169658 -4.510958 -3.7211356 -0.17188701 5.8420625 -4.3534594 -3.191849 -1.1890581 3.643897 -4.834643 0.65893745 4.6958575 0.6222574 -3.577483 2.6282554 1.83899 3.5881238 4.826625 7.221058 1.6807985 -4.868607 4.1402044 -1.1122901 3.652449 -0.23798548 2.2902174 3.5627942 2.7223084 1.5339248 4.3769474 6.7731867 1.076611 2.4881134 2.9472418 0.27503997 0.98708427 4.5752697 -0.63909066 -1.6603739 -2.9004042 -5.9154897 1.0761929 0.87747127 0.8852341 -3.040028 -0.010424465 1.918329 3.2615104 -2.5490787 -3.7098877 0.2414385 -2.061742 -3.0383127 -3.5833194 1.0193449 -0.57948494 5.469104 -1.5558696 -0.87743413 1.9164466 -3.8231657 2.887384 2.2090123 4.0155683 -0.2915768 -1.3350251 -6.339794 -3.993768 1.828263 -1.3734791 0.91207194 -3.4713135 -0.030719064 -0.84275883 3.4036462 -3.4072354 -3.5330334 1.8384529 0.79530203 -0.95346016 2.138175 -0.29683882 4.3379774 4.0984874 -1.8489116 0.53118753 0.52979034 -4.6581397 1.773874 -3.9469354 -0.64298415 -0.670491 -1.360638 0.7578924 -2.1063032 5.134443 -1.3213028 -0.3609267 -3.4328341 -2.638629 3.2498202 5.187609 -2.2070632 -2.6407452 0.6187668 -0.8674929 -4.640147 -7.6215196 -1.7335956 -0.12088163 2.1052382 0.91595984 -3.0801928 -7.764701 -1.7316535 7.4357333 3.689908 3.8118854 0.19121549 8.765625 -0.21662077 -3.6482115 -10.16086 0.9374217 -1.0058694 -0.09070411 4.3752313	Halimane is a diterpene that consists of decalin bearing four methyl substituents at positions 1, 2, 5 and 5 as well as a 3-methylpentyl substituent at position 1. It is a diterpene and a terpenoid fundamental parent.
14213211	-2.493577 3.0713732 0.6705419 -3.667499 1.4173049 -6.6119013 -6.333741 3.4328814 -2.7333212 2.623515 7.34147 -9.135949 0.5119851 10.184006 6.256973 -2.093633 3.2001095 1.4066937 -9.701514 4.383314 -5.3365655 -4.062641 0.3560931 -7.6334596 0.90848297 1.0512838 -1.954103 8.19398 -4.1224885 -3.6792958 0.004756272 -1.2877922 3.3286734 3.5550776 0.6225797 4.4903283 -0.004261002 3.923375 0.794853 -0.5994515 -2.082575 0.4473862 0.1884509 -6.674003 1.1161972 -2.927899 8.265412 -3.7183776 1.5925043 6.791755 5.4584875 -0.1229502 3.1331387 3.5785456 -1.4144835 0.051664554 -4.798032 -4.2892137 -3.2672052 -0.83155006 -3.9290102 -3.2705896 -2.2046237 2.6905243 0.85679245 -0.928381 0.010414623 0.14223686 -0.3965047 3.0163796 2.421824 -0.8113191 -0.94103825 2.1458263 -2.9039633 -2.9646373 -6.272501 10.507914 6.454979 6.6230106 0.9192392 -3.8557167 1.0003746 -0.3835695 1.0426714 -0.01669775 0.44796738 -2.037202 10.023515 -3.6717808 -1.3904603 -5.2893586 -0.08679335 -1.2330524 2.7686603 -0.21677926 0.931629 0.46937698 -3.7113514 1.4843652 -1.2951925 -4.779908 -6.130342 -2.1039915 3.066503 3.0213923 1.2441714 -4.576827 3.0711153 1.4052153 -4.546889 -1.6656843 -4.342817 -1.4155085 7.2584534 -3.9130638 1.9020438 -0.5093411 2.1677623 7.1696754 5.088473 0.9792849 -5.4438224 -1.9703315 7.98854 -7.797468 5.0065227 6.606419 -3.314756 1.8377192 4.3270288 0.60532683 -7.2668166 1.1094668 9.069205 5.129545 -2.4229658 -3.7439678 4.380635 6.3470793 -5.241947 -0.9753181 -0.6789094 4.4576316 10.502788 -7.555127 -2.1284997 1.9418364 -7.470775 2.4914541 9.777828 -4.1402164 -11.839364 2.7473135 -4.140327 2.420838 5.233107 2.1765447 2.5994635 -7.248049 -3.0474105 -0.29848066 -2.70086 -3.9785101 10.199659 -2.2655725 9.940327 5.185957 -2.8334494 -2.027504 1.7656189 2.255938 5.02219 -1.6590205 1.8432972 -2.5019336 6.2730927 0.9070206 -6.4201574 0.16025929 5.5106735 -1.6016817 -7.9601316 -2.6450071 4.4022326 -0.18041933 -5.8853674 3.4395072 -0.5348064 1.1686264 6.165638 -0.72075593 -0.66091555 0.26150337 -5.8410325 -1.5976121 2.826022 -0.25802076 -0.61197436 -1.3400147 0.4951372 -8.059608 2.440116 3.7900424 -0.5908277 -0.57162094 -1.6688533 -1.7666812 4.5328 2.4431264 -2.9235697 6.0913863 1.688187 -1.120934 3.5613673 1.6082419 -2.4523008 5.1732674 0.23164874 -4.168153 2.2368739 -8.151308 -7.1435795 -2.2824752 -7.6684484 0.20591159 6.820297 -2.300646 1.8964924 -4.614651 3.1463494 9.64804 2.010968 -3.8844247 -3.712377 -0.3049679 -0.15177922 1.9817846 0.18825741 -0.88361776 1.0536685 -6.423178 -4.2459283 -0.8323237 1.6399407 -1.8495766 4.5570264 -0.73572475 -4.579872 2.230731 1.7362074 5.5766163 5.4478054 -0.21515694 -3.3598478 -1.1699066 3.4244227 -5.124202 -0.64790136 -8.090446 -0.39732713 -5.07829 -4.837436 4.391815 -5.7921863 -0.17240831 -0.8987257 0.088367164 1.9639493 4.777937 1.8448173 -3.0019777 0.42881447 8.818019 11.1999235 -1.4154642 3.3865988 4.545023 2.498599 -0.56458634 -8.370024 -7.6037197 -5.4634376 6.6281095 6.776541 -3.603358 3.8919487 -0.9707828 7.717635 1.5735639 1.4349542 1.3824745 6.963841 -2.460773 3.25718 -4.6937094 1.4702082 -1.4030745 2.21966 5.5374007	2-(2-hydroxy-4-methoxyphenyl)-5-(3-hydroxypropyl)benzofuran is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-methoxyphenyl group at position 2 and a 3-hydroxypropyl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a plant metabolite and a NF-kappaB inhibitor. It is a member of benzofurans, a monomethoxybenzene, a member of phenols and a primary alcohol.
46224575	-0.8781724 12.937594 5.247887 0.80996466 1.7145844 -27.435701 3.682591 1.339554 16.343365 5.784985 0.015179844 -8.037146 -12.30803 11.537072 6.5210376 -3.575527 7.192006 -9.235005 -32.845814 16.075651 -8.339709 -19.059202 -15.600421 -6.1670856 -14.039906 3.879861 1.857066 8.037999 1.6373949 -6.9137564 1.7991421 -0.49404177 4.7954893 11.368934 23.361551 -0.31994903 -5.1957197 13.176201 2.1872468 -1.2711934 -15.899833 5.1740127 -3.771276 0.3253715 -5.7449484 1.4812217 0.24936369 7.492817 -1.5910159 24.41587 10.155918 -3.8842003 12.435087 1.9254451 19.984787 -0.14991918 -5.656201 10.547123 -6.4964886 -3.8741267 5.663984 -10.4417715 1.9849389 9.688937 -6.872572 -0.57928526 4.012997 5.460983 -0.42099905 -9.575541 0.9768915 6.905102 -12.2236185 7.2415433 2.119617 -6.9699154 -20.814766 15.469015 -2.0029917 2.7960227 -8.714766 -9.584375 -6.2671285 2.4116483 4.2043476 -1.5290871 13.950051 3.7060122 9.915854 -5.214447 -1.5928367 -1.7453793 0.29162055 2.023933 -2.1208413 -6.278438 13.053151 3.2323585 1.7616992 -4.5423837 12.657275 0.8953358 -18.394312 -0.8960692 11.179825 4.5809903 1.0039697 2.9397812 3.9661932 5.8467803 -9.6195135 7.1180134 5.9946904 -2.892247 19.011673 -11.633222 -6.135425 4.2818775 13.720529 9.84166 13.430454 3.9966745 -19.03394 -3.987674 6.9860196 -24.431345 20.13546 10.88212 -15.506109 10.963468 0.39008415 5.25433 -14.5855665 19.752386 29.382793 5.6598077 10.171854 -3.9124317 18.692682 17.36534 -9.645218 0.7386285 5.0509343 5.290855 28.93125 -8.863225 -10.377269 21.279821 -16.957556 4.343703 14.278026 5.1758676 -14.254888 3.343411 -1.3552128 9.916987 24.316954 13.9740305 24.668648 -6.211824 -21.777893 2.1261103 -12.516185 -0.4133496 7.227766 -4.308321 37.61444 8.217835 -13.12192 -1.2638062 10.8812895 14.905236 11.512855 -4.410451 -4.2620234 1.6398351 16.662804 13.811715 -1.2077881 0.13160503 -14.233066 2.7162497 -12.742387 -0.89385617 3.0662014 -4.6973486 6.733305 -11.848202 3.6047137 -2.8975945 8.347734 8.150279 3.6470704 7.5677843 0.59753597 11.241107 2.7810888 0.6996948 -0.11956319 1.9329151 -0.056779325 -2.3551185 8.893339 16.374985 8.470404 0.03953711 -4.0402346 0.8976782 0.90746117 12.493375 3.8572345 -2.4578023 -10.844955 -4.6227503 -7.0496697 9.941539 -2.799135 2.5560718 8.657621 -8.772948 -5.148208 -4.290499 0.31403244 12.691565 -4.6904488 -14.462687 -12.752892 2.7820399 6.5602417 3.6748855 1.3000822 4.304207 3.7445812 4.115348 -4.778159 0.42674774 15.838742 -1.763851 -16.504725 -7.919011 -5.2498345 -2.8303113 -1.7252022 -1.7311637 12.535792 2.9833996 0.36114576 -9.664582 -1.681071 -3.1860192 4.1580505 4.0897236 -8.43973 6.9659553 9.176976 12.136886 -1.2937294 -20.41562 -9.310073 5.490152 -10.236225 -7.5622787 3.6879253 -0.4885751 3.6225486 -6.064917 10.310777 4.414997 10.415011 -2.3391235 1.4118832 2.6458838 2.0040414 -2.626642 20.515253 19.976862 -1.6275637 -11.687777 8.278672 7.661216 4.010528 -6.4233766 -0.19538036 -0.67320186 12.034485 -12.853742 -6.480369 -6.736666 14.879745 3.8233562 4.225281 -8.310176 21.14631 -1.8266635 5.6166315 -16.743776 -3.9367328 -3.7658587 10.781904 5.959181	Beta-D-Galp-(1->3)-beta-D-Galp6P-(1->4)-alpha-D-Manp is an oligosaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is an oligosaccharide phosphate and a trisaccharide derivative.
90657910	7.607045 23.057365 5.1357493 -12.180254 9.961626 -28.309444 -3.987182 20.480938 0.7249378 15.259735 18.032492 -22.185152 -1.1890024 5.2452555 3.8205466 -10.913997 4.5189033 4.223637 -40.1995 13.358025 -24.722149 -20.902905 -17.925274 -28.218548 -17.833645 14.1795225 4.645806 24.18502 -12.227421 -17.489307 1.585044 -4.1246486 2.434365 20.558645 24.171326 12.913249 -1.5743757 31.682938 -2.7012477 9.631797 -15.030893 -7.476461 -5.8688993 -8.925258 -28.026136 -0.85325396 4.1636314 3.5281348 -2.1920917 16.795876 25.568113 3.5878627 16.689009 15.377693 22.207964 -12.358228 4.9323163 -1.5015502 -6.952036 -15.981906 2.6373286 -22.881922 13.291991 27.94422 1.6222486 -0.8195158 4.4226723 0.25303528 7.221333 2.5768588 -0.17470147 5.12446 -24.1759 15.927854 -2.502562 3.7767713 -17.236816 14.53208 6.442666 7.4522543 -15.489407 -10.844957 0.17833212 15.191672 4.218058 -3.9886622 16.536898 9.159342 27.284071 -15.074163 -1.9523523 4.542084 12.128078 2.158998 -4.6558924 -1.5592059 14.672989 -3.193241 10.979793 10.880446 15.474355 14.017702 -16.316256 -2.85625 -8.531635 2.7159998 2.739338 3.352786 10.386733 30.154394 -21.974136 1.8594732 -18.85067 -3.7797298 15.259388 -4.6216416 -3.9671378 5.9036846 18.651026 21.905096 27.130705 3.4125347 -32.807014 -1.1428831 13.6109085 -33.11799 33.875774 24.31577 -3.3129773 24.950634 23.814741 -5.7754116 -20.957003 22.917793 32.273273 -3.2890368 11.975145 3.529496 38.537537 13.994465 -8.862543 -4.4803133 4.75979 20.928492 37.2283 -35.62727 -11.544404 35.53609 -30.780859 5.7941384 19.67121 -0.14069468 -28.952333 7.3502803 -13.45129 9.835889 25.664822 30.354504 36.40785 -11.652728 -21.78314 2.7433867 -27.585196 -16.529043 15.512919 -9.157569 35.608246 19.705505 -18.68717 4.5768514 10.021644 20.008793 11.047581 -6.081475 -1.0742121 -6.765335 36.60471 13.73623 -14.69852 -17.295332 2.5548651 -1.5437312 -11.029219 -0.6959828 22.297363 6.471164 -3.8776922 -3.8473897 8.969482 7.3942423 17.627583 23.203398 -0.50171727 -5.081177 -5.625486 9.411944 2.667431 3.0938456 2.4705474 -0.64629877 -14.392688 -11.595575 15.402985 18.581533 5.213083 -5.1124315 2.9855206 -3.612853 11.863782 13.675181 1.1909485 3.6580603 5.594346 -4.9296613 0.42095417 11.046744 -13.194124 7.2095327 20.351528 -5.959939 -7.1532087 -3.4122462 -11.649268 12.424979 -33.78206 -8.236961 -11.0238085 2.3362057 -4.8883224 6.1483674 -0.89217705 14.30326 -12.408176 -9.255872 0.11606109 1.9869882 28.067535 -2.7484012 -7.450604 -3.5915294 4.8971496 -3.381562 2.2704527 -7.726947 16.31396 1.9249511 3.449615 -12.098508 -7.922375 5.419396 19.653276 7.0851665 3.9140856 3.7089636 -2.1697037 5.3421626 9.803388 -27.807947 -12.138117 -5.942913 -2.2142937 -14.677238 -4.4032173 -6.914643 11.936865 -3.9597273 9.202154 -4.697719 16.16333 -9.246799 -4.9094367 1.6275388 12.676358 -0.53641474 22.61051 16.065376 -8.185832 -17.999186 7.2091084 -2.4408238 -3.6091783 -8.064282 -10.494883 -1.635299 20.410007 -6.3199215 1.4992937 -6.3073006 14.544462 -0.7025058 20.965805 -2.079592 20.248177 -6.2351985 5.279366 -25.557566 3.4631293 7.6003165 10.749237 12.568519	(3S)-3-hydroxytetracosanoyl-CoA is a 3-hydroxytetracosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-3-hydroxytetracosanoic acid. It is a conjugate acid of a (3S)-3-hydroxytetracosanoyl-CoA(4-).
92136175	0.35335395 17.820803 -9.188615 -7.2610846 3.3385234 -13.792956 -22.088343 8.740009 -7.943326 10.993511 19.391573 -17.02328 -1.453542 25.301466 12.103657 -13.928095 5.45798 3.8010926 -24.687164 7.251877 -11.780252 -1.4067593 1.6097976 -10.2854185 -3.116869 -2.8301792 -5.307376 11.008264 -7.1301427 -6.5989237 -6.125151 5.4250875 4.830795 11.874649 0.6283114 7.4412756 3.3483696 7.119082 4.6848693 -8.430969 -0.3153923 1.7213684 -1.1246877 -9.186063 -6.2813215 -4.5684323 21.403566 -13.229395 -4.1838255 5.9954934 13.082508 3.177113 11.214184 14.372833 -3.6159787 6.7581887 -10.114798 -11.333683 -15.149332 -3.0257256 4.3531694 -0.011494562 -4.654289 0.9035833 -8.522809 -0.30989093 -1.5448939 6.586716 -6.075717 11.38141 3.1296816 -1.2484751 -10.311761 -2.9180572 -6.587197 -2.8703656 -9.956668 18.21585 21.184011 20.334568 8.181859 -10.835926 2.138647 2.510622 -7.4472847 2.947978 -2.2923632 -0.41505092 13.015712 -5.888826 -6.168208 -18.33679 -4.828482 -1.6246479 1.1704147 6.1155534 5.1115127 -2.3445897 -11.261201 7.67303 -9.110194 -13.605337 -15.321506 -2.6954336 8.909906 0.4677661 2.7289348 -6.242907 4.382756 2.526781 -14.81484 -4.448534 -10.83894 -12.4322405 18.772234 -6.5572605 8.878574 1.0520009 2.6442719 20.645882 14.643283 -8.097366 -18.43115 -7.5761747 23.018068 -8.968066 18.604628 5.4399915 0.05509422 8.960845 11.259891 -3.456768 -16.816946 1.0363926 20.463367 8.561267 0.3688828 -15.21382 3.214899 14.992498 -13.859619 -5.3013115 -2.9077158 11.765951 19.289799 -6.1442423 -9.131304 5.1631217 -18.85768 3.0218182 24.316557 -14.619059 -28.072006 1.3056853 -8.403148 -2.8315225 8.814523 0.97680384 -0.91035104 -18.466255 6.5907598 -0.79302466 -14.082148 -2.1575305 12.539098 -9.461803 18.89911 5.3610015 -1.2517513 -6.3432903 1.0868179 -8.582854 16.432087 -5.326925 9.210486 -5.660597 11.2171 -1.361408 -5.127137 4.9144416 14.338822 2.0168874 -7.1964607 -8.118062 10.752819 -0.5923388 -16.35125 14.065134 0.021482795 -3.913978 23.048265 -0.3766438 -2.262225 -3.902773 -12.759804 -9.818188 6.9665804 -5.7484865 -3.558556 -5.5337014 6.2328463 -27.567284 7.4313126 10.125013 0.1426448 9.080959 -2.1062403 -4.331717 21.324316 8.321602 -8.196103 27.1805 9.024752 14.882377 16.425644 8.708097 1.6930209 8.507559 -9.001712 -3.5648415 3.6903658 -33.81804 -13.319309 -7.7235966 -15.840149 -5.214657 21.993277 -14.903202 14.012269 -10.679765 2.3833416 23.346035 6.9810658 -9.87987 -3.1341202 4.7239704 0.10191037 0.78703916 9.261747 -2.1284382 5.316257 -18.365812 -12.9302025 0.31100193 -5.3622317 -4.0092635 15.637547 1.6041075 -5.571548 2.6792269 3.6373305 13.552691 14.858687 -1.0755712 -11.867227 1.2924243 9.947493 -10.089088 5.310455 -20.55769 0.16317701 -9.752859 -14.974599 16.60436 -13.306416 -0.6272223 -8.943478 5.7400746 0.9504914 14.615624 4.755265 1.6861329 8.351495 25.249107 28.7731 -11.357888 12.714768 7.8657885 2.9898522 -6.9245496 -14.993458 -19.120304 -9.476162 17.082975 12.784956 -9.910882 15.432556 -4.8549724 12.425782 -6.9838967 6.619533 0.7599633 16.042137 -6.0933175 4.9185085 -8.379528 3.7016191 9.985478 3.9092884 8.187181	Luxol fast blue MBS(2-) is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of a copper phthalocyanine-disulfonic acid. It is a conjugate base of a Luxol fast blue MBS (acid form).
21145025	0.46832472 1.8628062 0.36030468 -1.9818057 -1.3718061 -4.587196 -0.57246745 1.9471763 -1.2502311 2.2748854 1.2651247 -2.8477263 0.2636946 -3.264421 -1.4680784 -2.7130437 0.20582211 -0.5634133 -3.215288 1.0985879 -1.6817085 -3.7108588 -1.5681146 -3.005061 -0.8805474 1.4314865 1.8826338 2.2486207 -1.3765252 -3.604645 -1.9145567 -2.6996992 0.42261925 2.266203 1.213718 1.5447167 -1.5024937 2.5963488 1.5129588 5.2017417 -2.5352063 0.6998197 0.16655116 -0.23956293 -3.1637106 0.9962622 -0.5558139 0.6618902 -2.0302114 1.1110477 3.0499425 0.7353753 0.94413 2.4052536 2.036795 0.51586366 0.94425553 -1.3950875 -0.43413693 -0.8746501 1.0221039 -0.90263474 0.2295098 -0.24410121 -2.572913 2.0733798 2.259607 1.1574814 0.7748002 0.5134564 2.6004276 2.3214393 -3.9143896 -1.0806762 -1.5360435 -1.8111812 -2.6004949 -0.9158386 0.41915563 2.5411224 -2.1459363 -3.849647 -2.481104 1.8112326 2.6715486 -1.0236275 -1.1059878 2.1578755 -0.28113842 0.57438916 -0.9486847 1.2968996 -0.20000589 2.6747165 -1.7212303 0.41970608 1.5735165 -2.0859618 -2.037191 -0.7121892 2.0531406 -0.7935052 -2.1022074 -1.6774498 -1.5014267 -1.7028695 -0.70903754 -1.3743832 0.30553985 2.5106175 -0.14630124 -0.6505413 -2.647738 0.68373185 2.2525795 0.23866427 2.5943198 1.1007174 0.663558 1.6465409 1.2224263 -1.6664948 -1.3211918 -1.2442933 -0.3702134 -1.9817588 3.548431 3.2607412 0.570387 0.9040961 3.0720584 -0.37836945 -3.0691655 2.8181312 2.091209 0.67222804 -0.010873504 0.3556226 5.440398 0.85147905 0.33526242 -1.4497699 -0.96216315 2.7627466 3.8656297 -3.6389105 -0.7751336 2.5528553 -0.35446578 0.32462767 0.4832493 0.54341334 -1.8591347 -1.3955166 0.5834824 0.7428454 4.0782495 1.2213196 2.8716114 -0.9722786 -4.6908693 0.75311357 -0.05758555 -2.710796 0.7097126 -3.691864 3.9797766 2.384072 -3.1255062 0.51127595 -1.0234866 1.8395662 2.0553668 0.5230773 0.9864392 -0.957145 3.0432465 3.5727427 -0.5038949 -3.768806 2.637533 -1.0225959 -2.9279282 0.2881977 0.7443619 -0.18395433 -3.295855 0.7724721 1.3391869 1.3448331 4.1092844 3.3064814 1.6957355 -0.55222905 -3.331732 1.0950062 2.900035 1.7519554 0.71569854 -0.8743527 -4.607988 -1.5058702 0.23049709 2.690618 -1.2443805 -1.5074043 2.5263941 1.3637874 1.9743283 2.4892657 0.453681 0.27702254 0.6776278 -0.86808926 3.2869895 0.035443027 -3.0391479 -2.01358 2.1040993 0.9144684 0.864803 2.2767234 -3.2276142 1.9202008 -4.1901546 0.9414521 -0.42895424 0.41173157 -2.812043 0.931942 0.45391417 1.6086771 -3.3649118 -1.2919623 0.8169711 1.1817485 3.1620572 -1.9327997 -0.957677 -0.71074957 2.0548499 1.1835288 -1.5878692 -0.12883829 0.4017921 -3.2199278 0.574595 1.3973689 -1.1391313 0.074891895 3.59153 0.8694966 -2.1415217 1.4080068 -0.5667909 1.5532051 2.3073556 -1.7666286 0.9046974 -2.587041 0.7505188 -4.111057 0.23704264 -1.1294223 -0.02921316 0.9398751 0.62821394 1.5538669 1.9764642 -1.9138726 -2.0527134 1.6375948 3.0488188 3.3032937 1.0644774 -0.30249542 -0.21395746 -1.2726938 -1.7322156 -0.59645313 -1.5237347 0.15190352 0.18788527 -2.068212 0.7890217 -0.9330895 1.3141073 0.29078087 0.31039014 -1.5148101 5.1704063 -0.8027922 0.7780162 -1.0042082 0.070717044 -2.5216334 1.3686613 0.14177065 2.727235 2.55319	2-oxosuccinamate is the conjugate base of 2-oxosuccinamic acid; major species at pH 7.3. It is a conjugate base of a 2-oxosuccinamic acid.
75784	-14.036855 10.074921 -23.184267 -5.1742625 5.9482284 -38.651825 -26.391184 6.711668 -15.097468 19.360315 30.360737 -38.185886 -0.8736186 25.528381 28.334803 -5.3397655 10.498251 -5.1923504 -51.51324 19.134157 -28.09092 -10.618056 8.455037 -19.76922 7.1735926 -10.437018 -2.6866703 22.809227 -26.37078 -21.156986 -15.802576 2.2990055 6.838279 22.427044 -10.654259 23.014914 -4.402226 15.035387 4.2495294 -0.3977603 -10.723627 7.8935204 -0.77954435 -1.8948787 -8.958538 -6.999861 37.325893 -23.919619 -15.621366 27.751177 19.097342 13.818377 18.926773 16.325947 0.51456785 9.62628 -34.4559 -0.8625902 -18.785023 -7.2906313 15.625034 -3.7871602 -1.5059669 -4.5218105 -19.265795 8.669405 7.5660615 11.306256 -5.614619 14.174691 17.164019 -6.81931 -7.8578043 6.161527 -13.448337 -15.566896 -26.149254 23.480537 42.036003 42.160793 12.158475 -25.936327 -9.673158 14.83042 -7.739246 -5.451745 -9.435789 4.3168097 29.272205 -5.3018775 -0.7971281 -22.171034 -21.106773 9.245726 9.221312 8.955216 25.424627 -17.041527 -22.610897 12.189497 -23.647472 -5.9727125 -32.67021 -0.07363808 23.17734 -5.274333 -4.3357873 -18.601162 10.171193 7.2830024 -45.354267 1.7253469 -9.1472 -13.33388 21.678644 -7.6919303 16.221283 7.31721 -6.9851174 37.08011 14.821023 -11.901431 -21.489283 -27.073938 37.135117 -7.603568 23.273691 19.380638 -0.7039794 16.478453 16.49583 -3.06119 -17.44808 12.803232 12.7874565 -2.574275 -1.4994603 -35.910694 6.804988 20.478338 -22.708687 -10.278972 1.6176245 2.9144485 48.969654 -11.349495 -21.920326 13.030219 -24.286415 -2.8515062 40.93631 -30.131914 -19.725653 -5.532023 -6.465999 1.592895 17.023222 -2.002413 3.0713658 -13.22277 -1.3691418 -4.0185003 -25.850454 5.9832077 28.519861 -14.070446 36.707905 9.114171 -17.120213 -24.082745 10.919435 1.1236943 27.567186 -4.1895604 9.853454 2.4510517 33.201214 10.949135 -23.732315 -2.4793375 20.51138 12.721092 -18.306673 -7.3462005 14.325838 12.135276 -22.230104 12.769741 -0.25860763 -0.6447997 37.708782 2.803022 12.944152 3.3484674 -24.223253 -12.215823 19.310528 1.4214103 -6.202324 -17.366575 -4.9135776 -56.836884 17.820454 15.595412 8.751918 14.628792 0.89335585 -4.2454906 32.096825 21.00665 -21.171228 36.191128 4.7554445 14.613491 20.957422 10.782144 -4.354916 11.278731 -11.914062 -16.666258 -5.63546 -36.075066 -25.732805 -7.0958304 -18.660404 -4.1218066 31.202896 -6.3582687 16.355696 -9.9652 8.674016 43.668514 3.0266974 -2.527441 -14.156722 8.495341 -7.284031 2.1963167 -3.448501 -8.023406 7.47484 -27.657703 -9.728572 5.720583 -10.593706 -5.654962 31.778543 -12.126474 -10.322289 13.785611 -0.83676577 28.661129 21.48282 0.41179088 -30.934175 1.2685769 10.376413 -15.7827 7.173601 -18.717913 7.2765403 -19.772905 -7.788241 16.679539 -28.065266 -8.15537 -6.6756415 16.877457 -0.9443632 23.40862 6.2410564 -11.1098585 -0.29935724 48.358925 41.811535 -20.885477 12.9697075 18.695908 19.457846 -3.9447074 -36.598907 -34.54394 -14.409528 30.098814 39.260094 -26.655436 32.07506 -5.48357 25.361084 2.34184 16.042072 -12.633516 31.79165 -10.99818 4.424887 -12.584674 4.219332 10.453977 20.454811 12.813774	Sirius red F3B (acid form) is a naphthalenesulfonic acid that is the free acid form of the dye Sirius red F3B. The hexasodium salt is a histological dye used principally in staining methods for collagen and amyloid. It has a role as a fluorochrome and a histological dye. It is a member of ureas, a member of naphthols, a naphthalenesulfonic acid and a member of azobenzenes. It is a conjugate acid of a Sirius red F3B(6-).
23663400	0.005249232 3.9402885 -3.230544 -0.5160583 -3.921436 -3.5615659 -2.731102 1.7045436 0.70384586 3.3693 4.8627653 -3.026625 -0.019217372 3.0970652 -0.9669628 -2.5070162 2.8397503 1.7150373 -5.3665533 3.9397428 -4.6084323 -2.0699008 -5.835527 -2.0487607 -3.6869676 0.19848743 -1.696536 3.4391243 -2.2476778 -6.0643425 -1.5626487 -1.4771703 1.8398005 5.526163 4.0073757 1.03247 1.988545 0.03370737 0.74054486 0.5431162 -2.034152 1.3547812 4.064939 0.0008815676 -3.798329 -0.040697098 4.6470337 -2.4800909 -3.2247324 -2.7383902 7.68544 -1.524949 4.310015 3.3557951 0.6186559 3.397064 -1.2807705 -1.6803074 -3.1180544 -1.000217 2.732262 -2.45866 -0.32920986 5.4220023 -4.218656 0.6565068 0.85845226 1.5482105 -0.5398401 2.0684028 -0.9736527 3.1914442 -4.7447352 -2.6437652 -2.1263363 -1.5407674 -4.7057824 3.8850935 4.9483585 4.849867 -0.07889609 -3.460452 2.3669322 5.7446012 -1.6314179 -1.816685 2.4155767 1.9064684 6.9091096 -4.374952 -2.3482711 -3.4514422 -1.208611 1.4430159 -5.239399 3.5648947 1.8271942 -1.0413146 -1.9494102 -0.16305484 1.01837 -4.859067 -4.5923076 -0.5456138 3.06331 -0.030160964 0.12512362 -2.7245672 -3.5198145 7.2291746 -1.8166407 -0.9500135 -1.5899583 -3.4751372 4.644404 -0.9568677 1.0213233 0.09381914 4.192266 3.9260695 1.2192035 -3.2060282 -5.9121304 -1.2468216 4.8952956 -4.999187 9.401203 3.4723344 2.105388 4.676944 2.8744283 -0.32241678 -7.1735654 3.4122875 9.809207 1.1458541 4.956025 -0.20869622 4.954524 5.1232467 0.9491018 1.2964162 1.7065526 3.145648 6.5915723 -2.6071632 -6.0221124 7.9348917 -2.180418 -0.64167225 4.162989 -1.8237934 -6.1937156 -0.603401 -0.1163591 -1.9671737 4.5428214 1.378744 1.773459 -4.842324 -2.5458627 -0.18820083 -9.271982 0.36318228 -2.0449178 -7.9420595 13.094497 4.1851864 -5.0556693 -1.1736118 0.846889 -2.4136503 6.025198 0.13975593 2.086384 -2.6294591 2.3042934 2.3951259 0.25632966 3.8097494 1.0399549 0.85634077 -3.6151848 -1.9858935 1.9392145 -1.1553668 -4.3610992 3.9083438 -0.20728105 -0.8735435 9.449953 1.8826319 1.9308054 -2.1518252 -0.71669024 0.68984675 3.1678069 -0.41305465 1.039388 0.30253536 1.8325547 -4.513409 2.1173553 5.632255 0.56239915 3.5586886 3.9159777 -3.1111205 3.9921176 3.9863138 1.5890129 3.5102637 3.910289 4.1282535 5.545179 2.7572525 -1.2116239 1.3830965 -1.9435525 2.2531292 4.1992626 -11.447692 -3.383524 -1.1166465 -6.773905 -3.5800087 2.1716766 -4.270179 0.052538827 -1.142952 1.0972009 5.7987957 1.8997877 0.893509 -0.17887138 1.124496 -0.40019608 1.9355042 0.79713887 -1.3122189 1.6993283 -7.2214775 -7.6215167 0.615095 -1.7978047 -3.2701418 4.783454 2.284762 -5.0892386 -2.8783472 5.220817 3.4272077 3.5653589 0.0915907 -1.9539895 3.112602 2.7665408 -5.2571826 -0.43479195 -2.6579196 -1.1425991 0.0075259805 -4.546192 2.1282895 -3.665383 -3.4892373 -0.49836627 0.47157475 4.584681 1.8661523 0.56948954 0.13207832 3.6020668 7.5203414 7.949898 -2.840208 2.834307 0.10528851 -5.4966645 -3.0590734 -3.9621234 -4.4194636 -4.2239494 2.5509696 4.631756 -3.6574671 -2.804482 -0.5805821 2.552763 1.9923613 6.888867 -1.6413327 7.525506 -2.3917913 1.0706614 -6.027431 1.2943293 1.2605517 3.25088 0.82128584	Tazobactam sodium is an organic sodium salt having tazobactam(1-) as the counterion; used in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. It has a role as an antimicrobial agent, an antiinfective agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It contains a tazobactam(1-).
121596243	8.999007 25.86785 -0.35329697 -6.7802205 2.3332944 -31.34193 -8.463462 13.85341 7.947702 21.732506 18.93032 -20.382854 -2.3809195 20.967537 10.0505495 -7.046016 16.030287 -3.698495 -41.527885 19.76004 -25.805716 -26.677797 -26.593208 -14.586024 -22.682476 9.0759535 4.377477 29.934378 -6.4410925 -20.067623 -0.39789182 1.7673527 2.7063572 21.399925 27.091785 8.009424 2.919621 20.960812 -4.186606 2.5775888 -16.414131 3.4052074 5.150015 -11.141798 -20.150309 -4.184502 10.272261 -2.0718427 -3.8964934 14.933418 25.076113 -4.6704335 17.515526 9.142767 21.032629 0.8591835 2.4322853 3.0336125 -10.012702 -13.482946 11.040258 -17.786528 8.034619 22.501448 -9.169371 -2.443473 8.736015 8.502908 5.9089565 0.044026732 -2.9051797 11.84638 -27.558418 8.488686 3.6395617 -2.4238954 -20.2576 16.493671 9.159487 11.227966 -9.263361 -10.918628 -1.4138428 15.425548 3.5181017 -9.667294 17.772057 2.688547 26.718126 -14.578615 -1.0122037 -4.3154144 5.314338 4.512078 -9.025711 5.4197583 13.468147 -0.7276228 0.24276248 -0.7993378 9.123392 0.016154721 -20.490904 -2.2136943 6.6088347 0.035737634 -4.3420653 -7.416884 1.6184372 27.950504 -26.201473 -3.856499 -7.711277 -2.8938394 20.157066 -7.1481504 -2.9576259 0.76308167 17.753532 18.829567 19.79911 0.15081246 -29.414827 -2.3260872 18.044048 -30.452135 37.601273 18.815664 -9.199873 27.771759 17.515596 5.003806 -25.34468 19.587473 34.46676 3.5041947 12.05061 3.919621 32.062325 23.373024 -6.4584203 -5.0007944 5.127885 20.34613 27.843782 -24.860846 -12.397062 27.369469 -27.760065 3.5274074 14.599575 -4.7244425 -31.546558 5.946524 -4.687938 2.606659 25.464085 23.238922 26.982014 -14.807525 -17.511969 3.0875237 -28.320745 -13.292323 -0.5196373 -13.402032 37.532337 12.226815 -22.017445 -6.294256 5.4216785 14.889338 14.13304 -4.2926383 0.6197247 -10.886992 23.384502 16.309164 -4.091831 -0.57029563 0.6699189 3.411166 -13.466403 -3.5577288 19.385754 1.5982223 -6.378219 -2.3883119 4.9851246 1.4848015 22.377552 15.455056 8.008866 -10.518865 -3.4042008 8.51873 9.970422 -2.8604739 -1.3785557 0.964308 -4.6694202 -12.592903 16.919006 21.817085 7.042311 9.084861 6.37642 -5.956857 14.819604 18.162205 4.7200456 5.9788423 -4.270068 -1.159565 2.6425366 14.220234 -5.6652184 7.0033565 11.315599 -2.7244823 0.4810319 -17.513609 -11.160884 8.508614 -15.677772 -17.590944 -7.874395 2.5752928 2.6911378 1.1114782 2.0029142 14.216482 -2.4979253 -7.878896 1.0109693 4.942373 21.539127 -4.2198787 -3.8902783 -13.986595 -0.5951029 -0.43606517 -7.0694656 -1.9658931 5.9338117 -4.9729066 0.41156745 -5.590472 -6.8285255 -7.9800434 17.145533 10.080885 1.973922 3.8812485 -2.2810009 14.804113 9.313464 -21.671448 -3.9680905 0.38927662 -9.503131 -7.5678525 -8.951505 0.4582681 0.82661927 -7.437809 10.382002 0.39354613 11.091786 -7.0320153 -0.58631635 4.8960104 8.445334 2.867622 30.290466 3.3527594 -3.1786015 -12.50473 -1.3972547 -3.6687675 -5.9989376 -9.556525 -6.1731944 3.7944448 13.859838 -16.76821 -10.200427 -7.02998 16.033104 -2.6775553 13.347912 -5.306459 26.228914 -5.56467 -1.8183937 -26.618418 1.1615005 5.933414 6.8646474 11.37149	12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It derives from a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It is a conjugate acid of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA(4-).
24755351	4.150922 6.8680563 -3.9393723 -1.6353306 -8.382241 -5.513034 -4.846033 1.0856451 0.17151524 9.7012005 10.382803 -8.578668 0.71932626 18.154331 4.391706 -0.661139 19.77522 -2.0823126 -16.506151 3.8551073 -6.0205665 -10.495159 -5.889768 -4.05959 -9.735083 -1.4455152 3.0394318 21.289259 -3.2189279 -3.0310795 1.9197023 -1.930133 1.5309558 8.67982 13.534127 3.4062855 3.4345663 3.716439 -5.0248394 0.6932663 -3.493516 -1.6829066 6.8583617 -9.018401 -1.3342806 -3.8964214 7.4942026 -5.4943986 0.69993883 6.8858814 8.032245 -3.745307 7.874113 2.946517 1.80306 11.528623 -6.6269 3.036024 -3.0436378 -2.47571 4.931886 -8.318282 -2.466986 14.461188 -2.2125075 -2.345024 6.672623 7.2968855 4.0612507 -3.3351285 -1.0645938 1.8089973 -7.256155 0.08262413 3.6530037 -3.3745222 -6.1828785 15.033327 10.3028345 9.483345 -3.73627 -2.3472764 0.46094832 7.116229 1.5861809 -6.6725554 1.9806539 -5.1973715 15.427961 -6.1414714 -0.07161936 -1.5234454 -1.9091821 1.3900408 -3.0517504 7.133162 0.78145015 5.341764 -4.3565454 0.08494327 5.298243 -12.110978 -10.3659525 -0.29167157 5.1365542 4.054779 -5.4592867 -3.456272 1.3388125 3.480341 -8.960026 0.77616906 -2.6429408 -4.4963875 6.9095373 -5.9382167 -1.9799253 -2.5069993 6.092278 11.608154 2.905589 4.301184 -4.8400207 -3.068535 7.0964627 -14.123884 11.291157 4.1894946 -5.7579203 8.603678 3.4423594 -1.3100396 -14.545299 1.8657384 12.085401 3.8144984 2.690588 2.2194319 11.619263 9.771369 -8.281365 -4.0675645 -0.6439921 8.666622 5.74636 -10.677497 -6.5759234 6.4722614 -10.465473 -1.8115278 -0.793153 -3.463222 -19.180962 7.143907 2.520326 -0.9011287 5.377844 6.2929387 5.6007805 -6.7982483 -5.6288257 6.8893013 -4.5881457 -7.3573565 -4.4046507 0.28929824 13.417839 6.822066 -4.3607197 -7.9672627 -2.2134538 9.528983 3.6603117 -2.3130808 -3.2238758 -4.6661425 2.57564 7.991874 -3.716632 3.2277687 0.8275483 -0.5136086 -9.13101 -2.6300776 6.553891 -5.4839315 -6.672783 2.578685 3.2808697 3.2468448 7.9242506 5.825077 3.8786044 -3.7618303 1.2101198 4.039004 7.4442387 -5.785836 2.9885988 4.7148747 3.2418602 -3.7291582 6.170291 8.355802 0.85439146 2.1196012 2.7789426 -3.3668652 7.1844935 4.207173 2.1995726 2.343704 -3.9141188 -7.9878936 1.5264281 0.10789099 3.2245169 -1.2447124 2.5318444 1.5494528 4.2474475 -6.4891834 -5.080349 2.2677174 -6.395386 -6.918661 -0.37132496 -1.8808203 1.0892789 2.8406725 3.7260742 2.406839 5.502322 -1.2086514 1.6326549 0.87277246 2.2303314 -1.813921 -1.8254619 -10.371897 -4.3677573 -3.3692894 -4.134696 -1.2126138 0.58395183 1.3613403 -1.8866792 3.9604943 -3.4682386 -1.062815 3.785108 8.051057 1.3402729 5.1465755 -1.4048052 2.027608 5.5873017 -8.158152 2.2153468 1.0683401 -5.6583505 -1.4221371 -6.0774775 -2.903182 -9.397251 -0.27700672 4.7801433 0.50530183 6.0081425 2.7648928 1.0112298 -5.001193 -3.1616325 10.916172 7.686165 -2.3532367 2.1548169 8.091229 -0.7996974 -5.765155 -20.552235 -3.2691464 -10.291849 4.857826 5.013699 -9.337208 -10.10225 -2.0369222 12.655397 5.4521017 3.3954628 -0.86782527 16.811405 0.5391424 -4.01505 -12.1722975 2.2001035 -0.7985507 2.536423 5.03588	Eucalyptal B is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, a tertiary alcohol, a cyclic ether, a member of benzaldehydes and a member of resorcinols.
6448837	7.3893194 12.116987 -2.6602526 -2.4310672 -9.974755 -11.443095 -9.04979 -1.7092692 4.928952 15.586517 11.250812 -9.147187 -10.17787 17.89716 5.8235493 0.6183287 19.691692 -4.268837 -24.606207 9.567831 -8.151828 -25.51171 -18.671627 3.2243407 -13.285336 6.9619765 0.94449794 19.625238 1.8036085 -13.526782 7.034274 -6.384508 -2.2572007 13.901307 25.321363 -3.2453976 -3.804834 12.650961 -8.097219 -3.0513632 -14.491833 10.750506 18.75004 -7.2814426 -2.6775746 -4.764723 0.04265453 0.20365782 -5.468146 15.183353 13.185338 -9.176111 11.582766 -1.7697465 6.487666 15.692703 -5.584674 15.990544 -5.9929023 -1.4525696 17.694653 -13.783511 -4.1255655 25.305372 -6.175968 -6.3773885 7.7392936 11.577471 0.20451954 -10.202642 -9.226084 2.5085018 -13.951869 0.23608553 11.5658045 -4.5028925 -3.115004 21.081251 6.074063 10.877746 -10.840258 -3.2958033 0.2372294 15.235936 6.522052 -13.994802 9.365737 -10.752771 23.277555 -8.815986 6.3666687 -0.414582 -6.395268 2.158253 -6.4058633 12.674775 -0.3962102 5.477346 -7.4836836 -6.1707835 6.8623857 -16.054064 -17.45415 0.73215616 17.601603 9.779282 -6.3947034 -9.296748 -7.868431 11.567135 -11.451737 5.439141 5.725995 -3.0965579 24.096994 -10.7665825 -1.2475234 1.374143 14.209333 14.193247 3.474042 6.6497173 -11.744462 -1.3938684 16.013437 -25.521664 19.711185 8.844228 -10.937081 17.323889 3.604797 8.0336 -23.951984 13.957114 29.071411 5.2697253 8.80219 3.4671564 17.035578 17.550789 -3.6001413 -3.0975828 -1.0771261 6.818508 9.16288 -11.422169 -14.944822 15.342758 -10.626791 -1.0843453 -3.2440727 0.83513534 -18.67194 7.249312 2.9000885 -1.3418441 15.880224 9.679959 14.401158 -10.9495 -13.61418 0.72842866 -12.07788 -6.9991207 -4.622541 -2.3701808 30.345722 11.808305 -19.126694 -7.838107 2.791667 16.462683 6.1383557 -1.8339614 -8.077154 -1.4175833 2.462389 13.905071 -5.4298754 2.1427214 -11.191255 3.7121964 -20.622835 0.6892499 8.666478 -3.1199555 -8.165236 2.5049133 2.4216073 1.9385176 12.452258 9.980188 3.8968873 -1.842504 6.8564157 3.412641 13.8424 -0.9121963 4.7482195 8.185915 8.357368 0.19617258 5.7646847 19.819391 9.108697 4.451401 7.5846205 -3.6505423 5.096186 12.121951 4.7964997 -3.7568772 -7.3473654 -13.399589 2.902554 3.0845156 0.71568084 -5.004119 0.3457353 -2.293183 7.008557 -11.978217 -3.9143052 2.021876 -7.4829354 -13.491105 -10.544735 2.2535098 2.6157577 9.617384 0.5147957 1.2549876 9.0758295 -0.5452056 0.88837916 2.1171906 7.66662 0.8683427 -13.089177 -21.102602 -7.7191725 -4.2665186 -13.01044 3.2028651 -2.0420547 -3.4048226 -0.42797005 2.2030516 -10.781944 -12.725602 10.428818 4.65645 -3.353031 11.620809 4.9083614 12.248395 8.108982 -10.330254 -2.6899571 0.63726836 -17.741177 1.4847866 -8.00903 -0.52627516 -7.1222486 -7.7494044 6.269866 -6.1059494 13.67985 0.58361614 5.6842303 -5.8800035 -8.808258 9.316366 16.908112 2.420928 -2.3316083 1.8307406 -2.71445 -3.4122984 -17.28868 -7.698724 -3.8137033 10.109325 7.1241946 -13.408303 -19.72578 -3.2637813 16.945206 10.72318 5.692161 -8.991923 29.082916 0.40827554 -6.8960485 -27.026987 5.0659266 -9.19124 2.7820468 13.555545	NK154183A is a 24-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces sp.NK154183. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. It has a role as a metabolite, an antineoplastic agent and an antifungal agent. It is a macrolide antibiotic, a secondary alcohol, a tertiary alcohol, a cyclic hemiketal and a spiroketal.
86289533	9.20969 16.75549 7.227451 -14.195817 1.0686142 -14.635416 -10.077899 9.014457 -14.144308 11.726438 24.177612 -14.696209 6.8450494 -2.5552847 -0.87380874 -8.695327 0.9526074 14.395637 -22.60559 2.0081635 -10.677022 -6.347274 -1.1647391 -23.86956 -10.200728 13.839906 1.8183784 21.695906 -12.019877 -13.893662 0.22631669 -13.043138 -7.169113 10.74372 23.653803 13.59828 -4.960165 25.056288 -1.9109943 12.977592 -2.5087936 -21.110937 -4.63116 -7.6133966 -20.34287 4.4478745 -1.0628911 5.413452 -5.7614403 9.69975 21.985195 9.582299 15.540479 12.315331 10.805825 -15.926974 0.8963426 -1.8782531 -2.6766567 -8.234034 -0.7985812 -21.695992 1.0770444 27.019472 8.958515 3.4861543 3.6285374 -4.441108 12.817709 -11.95963 4.2525654 -1.7393765 -11.865485 8.315721 -5.635348 5.8515797 -8.38103 15.658459 6.1850038 6.798184 -11.705148 -2.5135112 2.845214 17.455433 3.934527 -2.037782 6.1203413 7.569647 24.25625 -14.149606 4.7277718 9.713704 14.710465 -5.611019 -6.365852 -0.563967 5.0888076 -1.1448542 9.809825 11.755435 12.668911 8.351584 -12.027115 -3.3536189 -19.848808 8.723352 3.1687343 -0.9250189 8.720948 19.373241 -11.077762 3.9699898 -21.770796 -5.218843 3.5977178 4.3510957 -12.08569 9.005124 16.881773 17.542349 30.487026 2.9652522 -7.437968 -0.7670133 15.5811615 -38.805717 21.314827 30.01493 -1.8943433 19.44656 23.750927 -15.156361 -11.180632 9.32456 18.297201 -6.2466645 9.742048 2.7363014 28.11866 4.6573334 -9.506458 0.004234545 3.7648416 11.362496 24.668175 -32.87689 -6.076242 25.790897 -17.838404 0.49588287 3.5015466 1.0680053 -20.588114 2.8028615 -6.500299 6.8134875 8.301068 23.163147 31.774538 -4.3591633 -23.291695 9.450755 -9.570754 -15.109387 19.021286 -1.4850897 11.233734 19.982199 -13.155784 16.035385 7.8914394 19.171654 -2.4564757 2.1961195 -3.1291275 -0.21923113 30.741327 8.074304 -17.330868 -21.352423 2.9032247 6.188105 -10.575189 0.7269354 14.74954 7.065399 -5.890071 -0.29949555 11.6923685 16.426758 5.3321075 30.15054 -1.3629185 -3.9415708 -1.1760609 7.1186037 7.8211374 11.349205 9.607743 4.8213716 -12.4457 0.65238816 7.3657665 5.7913957 7.738483 -10.952445 2.4988303 -4.956971 4.110045 1.5873878 -10.711484 -0.42558566 11.172453 -18.43126 1.9637313 -4.241681 -6.063329 -8.033618 20.574987 -7.1545362 -8.21098 16.861393 -12.416277 9.242627 -38.41397 5.738392 -14.732351 -3.1208694 -12.672841 14.164657 6.0538445 8.280172 -7.5938983 -12.576522 6.9262815 -0.5282484 26.375027 -4.071203 -13.184967 -4.9180164 -0.606266 -3.695512 5.5680356 -8.343469 6.1666265 7.363344 -0.75764453 -1.1162289 -8.445515 22.89089 15.2860985 1.0309975 -1.0714449 3.2854214 6.383848 -7.078162 16.236061 -16.504627 -14.48487 -9.128249 8.642344 -10.668534 -1.5784588 -10.238266 12.641928 1.1808499 7.5516477 -9.966833 19.526537 -7.729826 -11.31806 -4.2038403 3.9765017 3.9284594 3.8375175 27.904745 -3.693977 -7.292799 15.528099 -8.898996 -9.458996 2.5663753 -12.326804 -1.4642234 20.027397 12.581215 3.8093894 -9.299088 13.718098 12.159359 17.513325 6.1465287 13.060137 -4.6331906 11.101019 -9.328483 4.523854 1.7229365 6.540959 8.829552	1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine(1-) is a 1-(1Z-alk-1-enyl)-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine.
21145083	-1.5596159 2.9312203 -0.96081567 -3.4188683 1.1284631 -8.076195 -3.9530802 2.1466715 -1.9725531 1.4365232 6.3231707 -6.1550574 0.30708838 4.89237 2.2314994 -3.4881685 -0.9399881 -0.33730763 -9.057484 5.32804 -5.9043045 -2.736141 -1.1012136 -5.4068565 -0.7140121 -1.5961802 -0.43203717 4.7473636 -4.8316374 -2.4402232 -1.1232934 -1.996361 0.8557925 3.5093813 0.49849007 2.9148068 -1.1615312 3.5573602 0.47121927 0.4942799 -0.9085922 1.6485064 1.0271547 -1.1365304 -3.1283615 -2.9604735 4.185422 -2.5661464 -2.26991 4.518864 4.9222507 1.1773953 2.5218663 3.5121813 -0.69482726 0.4933899 -2.5024028 -2.9312375 -3.5850916 -1.5974972 -1.9735031 -1.096339 -0.7274835 2.2173514 -3.412578 2.5088701 1.0390596 0.42166623 1.0901179 2.5193646 0.5982982 1.0949873 -1.5492454 1.070837 -3.3611991 -1.9413192 -5.62985 5.767577 3.631111 7.2373657 -0.7892465 -3.435155 -0.40703195 0.6554126 0.64981914 -1.6082841 -1.1593401 1.3268758 5.7069654 -0.5470107 -1.2306522 -1.949132 -2.379303 2.2730975 0.13708797 1.0089754 4.225968 -1.4749595 -3.6471548 1.1231112 -1.5104297 -0.2803964 -4.5845094 -1.6345124 1.5766954 0.38552284 0.28722957 -5.891422 0.773606 2.0837526 -5.312512 -3.1612444 -3.5049405 -1.1422734 3.8347063 -0.28922337 3.8205237 1.1273154 0.74618125 4.319778 2.934526 -0.5927702 -5.5216317 -3.047374 5.2472725 -5.140671 5.6941733 3.2867572 1.2081859 0.35222584 5.406641 -0.21129969 -3.592115 3.6919825 3.2535524 1.4955853 0.80052704 -2.3305311 3.3433223 2.19653 -2.9133797 0.3111515 -0.88205373 1.2517025 9.788086 -4.807596 -1.7181731 3.359502 -2.9720266 1.2888197 6.1668897 -2.9966576 -4.6254177 -0.3162132 -0.8414492 2.114647 3.1719463 1.2608366 2.3680215 -2.9351974 -3.0457728 0.15558322 -2.915552 -1.2075908 3.844408 -4.453379 8.447479 2.8571107 -4.262762 -1.1359909 2.4100485 2.439815 3.6252146 -0.2405363 0.7846874 -2.1275206 7.6942177 3.0886004 -4.242664 -3.9938025 4.526675 2.7164774 -4.6798058 -0.4834242 3.609324 1.8487092 -4.263427 1.9269356 1.2957532 1.6599524 5.651023 2.4192624 2.0629556 -1.9651871 -3.5778666 -2.2680504 3.2419114 0.9675901 -0.31327617 -1.6129389 -3.3148305 -7.248252 3.1058211 3.416847 1.9221312 1.5491338 0.375192 0.9851817 4.8998456 4.7211742 -2.6567335 1.9985377 -0.5813945 0.8371419 2.172123 1.9456309 -3.141426 0.9620646 0.2848312 -1.2989565 -0.39750418 -3.706894 -5.3824577 0.622474 -6.146766 -0.8825944 2.9303954 0.682766 -0.82242304 0.43983167 1.5633504 8.631999 -0.6505108 -2.4243114 -0.34358773 0.9399278 1.2369622 -0.27048382 -1.3979148 -0.7620385 1.6170013 -2.1672056 -0.16988403 -1.1299592 -0.9370165 -2.012026 3.1420276 -1.869022 -3.6074283 0.8955867 -0.036788844 4.038873 2.2581372 -0.6257597 -4.363964 0.6998808 1.9643102 -4.7780395 1.4004613 -2.373857 -0.18739258 -3.3553123 -0.9843992 1.9510407 -1.2128248 -1.746125 -0.84146535 2.868497 1.307507 2.9253175 0.21071194 -2.3267796 1.4079365 7.0517983 8.904519 -3.0206509 2.8014815 1.387944 2.0862103 -1.6470126 -7.0913806 -5.5395393 -5.718436 6.055362 6.9957747 -3.5363224 5.413638 -0.7570328 5.51688 -0.52441365 6.5975184 -0.33349222 6.45694 -3.037509 0.35485655 -4.1961317 -0.14038478 0.34398705 2.4473903 4.249336	L-tyrosine methyl ester 4-sulfate(1-) is a phenyl sulfate oxoanion arising from arising from deprotonation of the sulfate OH group of L-tyrosine methyl ester 4-sulfate; major species at pH 7.3. It is a conjugate base of a L-tyrosine methyl ester 4-sulfate.
3256857	3.9024973 6.172594 -0.98410916 -5.6578703 -0.14371936 -2.082714 -5.190835 4.4796886 -5.417603 3.8966985 4.491887 -5.0315847 2.0292008 2.3072639 -0.66509897 -2.6667671 4.638916 1.9316561 -2.787408 3.4496913 -4.9245644 -1.5875996 -5.475969 -8.071563 -1.0308312 2.3198633 1.5052148 8.826124 -4.288956 -4.708378 -1.0662057 -2.2638683 1.1557467 4.9254255 2.7365096 1.6726625 0.88469756 5.112011 0.78692937 2.444508 -5.574936 0.1895047 5.9386144 -1.5497783 -5.1619267 -1.7684445 4.812633 -3.5797052 -4.7822247 1.699561 6.5035734 0.81127715 2.778558 3.3995492 0.45746848 0.39284483 -0.13816088 0.01689367 -2.0591795 -0.43716574 2.8770895 -3.907863 -1.6049267 5.9293857 1.0761322 4.028132 -0.21769607 -0.53863394 2.6130118 -0.0280357 0.017071366 2.8069966 -2.4359996 0.31465623 -1.4401176 -2.5161977 -3.6974356 6.264768 4.677771 4.7425075 -3.3862817 -5.029884 -1.140409 3.8932402 1.3616197 -3.0998743 0.28359056 0.08089562 11.468339 -3.9910724 -0.63977444 -1.0651422 -1.1600331 4.1972713 -2.4821544 2.8179593 1.46376 -2.6785414 -4.337802 2.4002934 1.1750722 -3.5427148 -6.8921905 -2.3916688 -1.0182773 2.8491945 -3.218564 -6.1112776 0.06616881 6.147973 -4.976083 0.69720715 -2.7686777 -0.15425684 3.4493444 -2.4288406 1.6748924 1.0031503 2.429453 6.5516024 1.8530191 -0.38566285 -4.76582 -2.7961633 6.89481 -8.382394 7.220428 5.9416265 1.6488428 5.0237107 5.4256067 -0.36296606 -7.4773736 4.7464194 6.339896 1.5094988 0.9818184 -1.096571 7.537352 3.0158935 -1.4517839 1.3112822 2.2293084 4.779836 6.2623515 -8.472731 -4.142554 7.526224 -4.7753153 3.208659 3.253138 -3.3275986 -5.9821463 0.056784928 -1.4134302 -0.62094927 3.3240225 3.5922003 6.196341 -4.210448 -6.9088373 0.6655625 -7.0336056 -4.631802 0.6853764 -5.0455694 9.410381 5.2423444 -4.3395395 -0.20991272 -0.26158023 0.52848923 4.624649 1.0376927 -0.06888655 -1.6993634 4.4833503 3.55712 -7.6112227 -1.9307464 5.810605 0.9075281 -6.673191 0.807359 5.2917843 2.641614 -3.6511016 1.9382464 -1.766715 4.555616 9.211052 5.01169 2.5778277 -2.7990031 -5.3942127 -1.0044372 3.0128667 3.0998726 2.2775328 0.34492916 -1.528744 -5.8023586 3.6444747 6.6236005 1.2780573 0.26869696 1.9570963 1.1015989 2.7835217 6.716796 -1.6667157 1.7280043 1.344914 -1.9125048 4.9752197 -0.077424936 -5.6022635 -4.431458 3.027554 0.8819091 4.2077317 -2.2241037 -7.434473 -0.6157681 -7.6063895 -1.33143 2.5004957 -0.6679278 -2.5582519 0.98911935 -0.81942225 3.704167 -0.14345819 -3.5529892 0.4449903 4.501353 2.3672547 1.3509475 -0.4623057 -0.7702776 -0.19912417 -5.103762 -4.4405565 -0.49526724 -2.467624 -2.3971655 5.294095 1.266228 -4.621793 1.5306671 5.1147203 5.0138936 3.314089 -1.1447779 -3.3761232 1.6886001 7.7954993 -5.611088 -1.1838773 -7.607367 -2.3109682 -1.9875461 -2.8485043 1.2081236 -3.8824306 -1.8253827 -1.7273073 -2.006296 5.944507 1.6863613 -1.5555857 0.26734203 4.514745 7.9239492 7.579894 -3.2230895 -2.9212976 -0.5393202 -2.5018408 -3.0255735 -9.002562 -5.234073 -4.7050815 1.3706378 4.430552 -3.0506084 1.9595535 -3.264844 4.909861 0.17516167 6.7392006 0.13780151 6.214534 0.56296396 2.5887125 -7.2819576 2.8208566 -1.0056821 1.4788857 6.066929	5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid is a dicarboxylic acid monoamide of glutaric acid containing benzene and oxidopiperidine moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. It has a role as an epitope. It is a piperidine N-oxide and a dicarboxylic acid monoamide. It derives from a glutaric acid.
9543830	5.766826 12.088336 5.0114365 -14.009939 0.3319633 -10.412859 -9.273579 7.63644 -14.198725 9.875015 17.89754 -13.963158 5.6214795 -4.0003524 -1.3951926 -7.3943534 3.21241 12.946278 -20.23602 0.47492298 -6.205041 -3.673514 2.4042206 -22.475494 -6.6074796 12.328817 1.6539266 19.315048 -11.29285 -11.199543 2.02422 -11.402168 -5.73787 9.450143 19.463364 12.600895 -6.8445945 24.724926 -2.0506892 13.086971 -1.3704522 -18.668528 -2.980873 -5.845543 -18.937498 1.6586404 -3.7410114 7.0887737 -3.9043188 12.4447365 15.970394 9.797181 13.0199175 11.134062 8.007815 -13.987925 1.0194749 -1.0630672 0.2928861 -6.9855137 -2.6434999 -21.007965 0.2832433 25.502266 9.631793 2.3867362 1.3238908 -2.2366095 9.740211 -9.956595 2.42372 -3.470943 -9.278625 9.200681 -4.2356224 3.3977585 -4.5926166 15.205231 5.6065693 4.38975 -11.982709 -1.1387237 2.4706345 17.408936 5.2248397 -0.40471315 3.9001763 4.9212565 24.331062 -15.325162 5.7868505 10.020312 13.661914 -3.6619916 -0.9375156 -2.587111 2.6532772 0.2983936 9.172985 12.0436735 10.365693 6.5732436 -10.571138 -2.0516055 -18.640053 10.781553 2.2037163 1.9913512 7.9222727 17.399202 -8.846578 7.5601373 -18.974016 -6.2543235 0.59048235 2.0222955 -9.713066 11.276681 13.17197 17.975504 25.669905 4.695446 -4.7796235 -0.811087 12.834673 -33.911407 16.656044 24.88488 -1.4836929 17.421328 22.059114 -14.731697 -8.577069 8.538225 16.383018 -6.0912657 7.9627857 4.540787 25.719807 4.220072 -11.797283 1.4121673 2.5897262 8.819572 21.186659 -31.431852 -9.1919775 21.897587 -16.795 1.3352735 3.4906015 -0.84338915 -16.375416 5.060936 -8.741743 6.4213886 7.913165 20.357067 30.989143 -4.3190594 -22.093435 6.974134 -8.291309 -13.555129 17.011742 2.4786184 10.213795 20.012903 -9.632607 14.902886 6.804335 16.485134 -2.9925196 4.686225 -3.7369645 1.1674886 26.843563 9.000558 -21.78691 -20.142866 1.7451193 3.7663755 -9.592931 2.4200568 14.606653 7.490295 -5.2435474 0.29827636 10.355339 16.343723 3.9354544 25.389626 -2.1691155 -1.7133034 1.7817011 5.435981 7.5549335 12.783261 11.100461 5.0629253 -9.176277 0.33930725 6.4403286 4.7929845 5.9499774 -13.423058 1.7640731 -3.2567534 1.9255364 0.113559365 -9.788706 0.8762355 12.818848 -19.449118 2.8240523 -3.849063 -7.2659173 -8.606725 17.462513 -7.8145323 -7.7634215 16.415546 -12.374243 10.036374 -36.200336 7.8829117 -13.185032 -0.35243514 -12.331574 13.016735 6.264381 4.489479 -7.9764028 -11.841704 3.969872 2.0145254 24.00606 -1.8784194 -13.312457 -3.8417935 -3.3055515 -4.6167655 6.211228 -5.1968837 3.8582616 8.142151 1.4044765 -2.4704607 -8.1538315 20.514584 14.8036785 -0.3095048 -3.2367067 2.130364 6.644467 -8.849277 15.618976 -12.334915 -15.35928 -9.313889 6.142531 -11.474747 -2.784227 -9.0375595 10.240724 0.9470414 5.379447 -11.070775 16.458895 -6.6413913 -10.871841 -6.5512094 1.7053299 5.433531 0.1819631 26.27114 -6.493179 -5.394756 16.199871 -8.916888 -12.246094 4.098591 -7.459594 -1.4469616 16.992683 12.748685 4.006026 -7.6698537 13.534483 13.044189 14.460405 4.67267 12.818347 -1.4103044 9.498774 -10.809386 9.187848 -0.41770202 5.4878435 8.391521	1-icosanoyl-2-arachidonoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as icosanoyl (arachidoyl) and arachidonoyl respectively. It derives from an arachidonic acid and an icosanoic acid.
9930678	1.1652358 6.846521 -6.149487 -1.1344669 -3.9647543 -7.0862694 -6.6767373 1.310917 1.3401215 3.8609102 3.6750917 -7.8771205 -3.3016047 13.868883 3.4295466 -1.3656774 8.611816 0.2744117 -14.995112 5.755526 -6.682498 -8.027252 -5.020561 -4.381231 -2.0887322 0.8028709 -0.46283162 12.2329445 -1.4560509 -4.5373993 1.1205351 -2.2933986 3.31379 7.0247693 7.617276 2.8871965 -1.1326743 2.827053 -1.7191724 -1.7282407 -2.7349157 2.4128935 1.7926325 -6.683371 -1.1316872 -2.9344006 5.8246317 -2.6645887 1.0841069 7.5212145 6.9316154 -1.8328885 6.0532913 5.2575502 -0.10226409 3.3233378 -2.6644444 -2.6330454 -4.2760873 -3.5241559 2.1670222 -5.1190977 -1.7170978 4.7324047 -1.790466 -1.4577403 4.1219387 7.2627954 -0.6743882 1.4396112 1.1052088 2.0679784 -4.4114037 -2.1507587 1.214587 -5.6716013 -5.502677 11.591401 8.548481 8.347671 -2.7356367 -5.6027136 -0.35540202 5.1743402 3.066025 -5.370756 1.3496773 -3.5439532 11.982698 -7.683478 -0.5794498 -2.9246666 -0.8168591 -1.3028545 -1.2764796 6.432733 -1.4963903 1.0667448 -2.9421349 -1.4361238 0.8997094 -9.919429 -10.447697 -1.8833845 8.276279 1.2300084 -2.373203 -2.3454225 -2.9358284 2.6612473 -4.973649 -2.932331 -2.2187626 -1.592874 9.121398 -4.830306 0.31148112 -0.4355144 6.2337437 7.5337067 3.8123586 1.0775719 -7.7425947 -1.5848298 7.9313345 -9.351932 11.341455 6.164991 -6.3259616 5.951513 6.1049824 1.7891954 -11.188314 3.421787 13.943205 3.3907402 2.921466 2.5157928 6.6262956 10.279478 -3.8215947 -4.130394 -2.2674181 7.2461386 7.0947905 -3.413783 -4.9194956 5.5077934 -6.5426364 0.37474668 4.922687 -3.7122571 -16.419416 2.7730353 -3.5722182 -1.8363268 9.585064 4.326199 2.1837008 -6.712406 -6.9606285 2.0382276 -5.8317966 -5.564283 3.3839068 -6.7006598 13.778296 5.0750155 -4.8605366 -3.6971602 -2.573051 4.8092575 6.547131 -2.5086658 -1.0315737 -1.558761 2.6068983 4.996193 -2.0615802 3.772996 2.5111818 0.38606387 -8.581821 -3.3071954 5.197063 -4.305625 -4.887516 4.050779 2.1038337 3.636063 5.1063457 3.4921417 2.2906165 -0.5718277 -4.593312 0.9519966 4.707116 -0.9242972 0.5228408 0.9593059 2.5741794 -6.47405 1.8624828 5.94393 1.4684603 3.3756928 1.0524147 -4.5127473 3.1796007 1.8768431 0.7530319 5.1129785 -0.043898597 -1.4055481 3.9010549 1.797419 0.9302288 0.14125165 -2.0967977 -2.5943885 2.9531353 -9.141808 -2.8889806 0.9265003 -6.4168067 -4.0849605 1.9795327 -3.6318226 0.2385441 -2.6282969 3.5789084 4.389569 4.0232506 -1.4915867 -0.9612722 -0.39431903 3.0295973 0.11103587 -1.0714145 -6.788596 -2.6214974 -7.886915 -6.549087 0.93266296 1.1048744 -1.7650111 3.8095593 1.4642444 -2.3348086 -2.644068 6.7776737 5.2693157 1.905976 3.4498398 -1.4598532 0.6255632 6.7938895 -7.0987434 0.101828516 -4.0548725 -2.5504587 -4.006733 -6.52367 3.0242517 -8.946934 0.25066456 1.6479727 -2.112201 4.3289256 4.3832426 3.5014625 -2.7678874 -1.2042661 7.892532 10.604778 -0.84017897 3.3162413 1.282074 -1.2893298 -4.249764 -11.496055 -5.4882765 -3.3405385 6.3694925 6.20364 -7.687933 -4.4797425 -0.2014891 9.667548 1.8306572 0.07122186 -1.3848964 12.878771 -4.6670446 -0.038428865 -8.707848 3.8433483 -2.9640043 0.6170246 6.6095123	BE-54238A is an organic heteropentacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heteropentacyclic compound, a member of phenols, a secondary alcohol, a cyclic ether, an organonitrogen heterocyclic compound, an enone, an oxo monocarboxylic acid and an aromatic ketone.
134160283	-6.824439 18.084705 3.711858 -2.1160467 1.2376596 -51.11679 5.2016964 -1.7355487 24.602377 11.02019 -3.4705896 -10.795855 -23.14302 10.755043 10.732433 -5.518474 12.035372 -19.325087 -54.746456 28.930037 -17.902855 -37.0203 -25.65843 -17.822186 -20.112864 10.937976 5.000909 17.821838 -0.63413274 -13.855156 1.726075 -2.657137 8.653072 27.77308 41.37658 3.9699767 -14.819435 27.692558 5.112833 6.2374587 -25.527628 11.09341 -2.7816563 3.0717564 -10.711359 -4.6444855 -3.2366614 12.050151 -5.9403 49.37487 17.94921 -6.7074947 23.069838 5.6037865 38.983334 3.963641 -9.899145 23.215979 -7.9860544 -5.700553 8.184172 -19.032475 3.3441956 18.639229 -20.252796 3.4620798 12.147202 12.752782 -1.2411175 -13.31679 4.11208 13.965784 -31.727684 7.301619 -3.3464842 -19.663166 -45.58565 26.71558 0.3656262 12.836851 -30.687178 -19.736435 -12.31617 12.950406 17.486956 -12.20029 11.010544 7.952438 19.587692 -8.099792 -6.5825987 0.6981618 -3.911621 15.540085 -9.642711 -13.060957 17.855072 1.7791147 2.5421374 -8.421918 24.816307 -3.834678 -29.590612 0.07827115 21.063408 9.223346 -7.0834913 -4.050461 -0.4198305 16.893919 -19.991339 11.984127 2.1489928 -1.8516252 31.521778 -24.456089 -4.7900786 16.792028 24.804216 21.942595 20.332304 8.212355 -25.177788 -12.000409 17.48833 -48.65581 48.45028 19.28725 -34.30326 19.130102 4.9437695 6.264532 -30.871922 43.426224 52.793808 10.607878 9.789738 -4.7047815 41.580933 33.07462 -16.954445 -3.1848168 6.503206 13.199243 53.633007 -23.047262 -19.778042 42.058525 -29.814976 5.9303074 20.017067 8.575833 -15.922375 8.394683 -1.9625733 14.515401 44.437794 21.129688 46.08314 -15.105152 -49.71369 2.4817252 -19.828705 -1.5881753 13.508552 -9.515807 68.844536 24.787746 -30.269787 -2.1038384 19.518456 26.575626 18.678333 -2.7512817 -6.1228647 -1.7753135 35.64599 31.499336 -13.245319 -9.890458 -21.894857 3.4907627 -29.117496 -2.4511547 6.243739 -4.1517267 0.39237887 -20.20497 11.270644 -0.4123455 21.140255 14.374014 10.144542 14.178673 -0.76373255 13.337636 6.9794393 4.3328834 7.9207015 2.1183546 -6.4633603 -6.368818 14.394465 37.103287 8.62505 -1.4871601 -2.1942651 4.537191 -0.40836546 17.344543 1.0498695 -7.0301075 -15.568373 -11.084031 -3.5043561 22.853308 -7.8166447 -3.2668428 10.462196 -9.86606 -6.055308 -1.0165526 -6.548801 22.476059 -16.834122 -22.491268 -25.04291 8.261178 7.046319 13.769804 -0.2643573 11.630045 2.1717677 -0.023463733 -4.030281 8.389135 26.89406 -1.9153911 -31.355457 -13.953802 -5.007304 -2.3770704 -2.8251631 -4.6949673 15.258894 0.07504092 8.887834 -18.382576 -8.753553 -9.301148 13.603418 6.6129723 -15.070718 17.847555 12.516063 21.361715 7.085883 -38.60467 -9.911138 9.636245 -15.531477 -14.02575 0.70488095 -5.8502383 6.8890057 -9.007046 20.596842 14.0053425 27.073051 -5.6951656 -1.5059193 -0.034202226 10.4760685 7.1032844 35.231323 29.184124 -7.077366 -17.427425 13.663733 13.733442 -1.8673615 -9.020433 10.096204 1.933129 22.053486 -20.35879 -12.648145 -6.9144225 29.332067 6.8847976 19.04975 -20.271961 39.43392 -7.4160805 7.825446 -38.61806 -5.9843993 -12.723534 20.755178 7.668233	2,2'-dithiobis{1-[2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy]ethane} is an oligosaccharide derivative consisting of two 2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy trisaccharide units linked via a dithiodiethyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an organic disulfide and an oligosaccharide derivative.
24778833	7.580287 14.263015 4.7260714 -12.438328 4.533954 -12.086679 -8.566243 7.730503 -13.698713 10.69071 21.514889 -14.510389 6.257477 1.7324253 0.55655843 -9.440257 1.8918543 12.441167 -24.855282 2.7099128 -7.22669 -7.2475467 0.3326934 -20.048267 -11.343368 13.684991 0.18502328 22.133022 -11.705981 -14.332948 0.56835365 -12.057855 -6.6258063 9.847785 21.761461 14.001014 -5.628439 27.817686 -1.7570611 12.425929 -3.3168046 -16.930096 -5.3419266 -7.302979 -21.6171 3.261981 0.5318699 3.9158556 -3.2997804 8.545468 19.522417 7.004371 15.219232 9.112847 11.977697 -15.145959 0.110235006 -1.5790023 -2.7653341 -9.3553295 -1.0522282 -21.51422 2.383991 25.243656 8.723862 3.5389857 2.780386 -3.3479514 11.7179165 -11.99213 2.4834986 -1.4547824 -11.069745 10.081915 -2.2572834 5.535551 -9.5183 14.731635 5.9737062 7.0985126 -10.600524 -0.8608129 1.4526796 16.199726 3.7439091 -0.5413677 6.3888354 5.802043 25.517527 -14.219401 2.617697 9.707164 15.9944105 -4.992853 -4.792598 -0.21864596 6.7525907 -0.0860846 10.571942 12.747759 11.822402 7.3361073 -9.233575 -1.316589 -21.85038 9.247298 2.4451852 -3.058084 9.806552 21.371332 -12.123251 5.0798035 -22.245302 -5.936367 4.8272 7.8828115 -9.882869 10.372598 13.074433 16.938786 28.253185 2.560548 -7.9337664 0.7063677 14.10521 -41.228798 22.215261 28.771765 -1.2838671 21.095161 22.295662 -15.8830595 -10.588976 9.049467 17.278952 -3.4573514 10.493519 4.1970735 28.020788 5.5712996 -11.0178385 1.8407772 2.2793105 9.002151 24.499023 -31.77252 -6.1164727 25.23022 -18.502676 0.6119646 5.6850233 -0.606318 -21.325165 4.0308385 -9.606275 8.466432 7.0301375 22.96347 33.182915 -5.0516396 -21.387505 10.519182 -11.258271 -14.149271 19.8558 0.15781184 9.909083 22.338467 -10.690643 15.220166 10.5015955 20.49941 -1.2290659 5.7681904 -3.0442822 0.14598303 32.138958 8.820336 -18.852999 -20.141422 2.0900455 5.7908993 -10.695675 -3.3111012 15.32626 7.1611905 -8.203867 1.7886062 8.796581 15.577681 7.5313897 28.157595 -1.1760278 -3.3801045 1.6068333 4.5185738 7.075895 12.525772 9.098367 5.2215853 -11.408892 -0.8713247 6.5266104 4.5453577 8.783371 -10.241146 1.9233372 -4.3495092 4.4277186 1.7517877 -10.410782 -0.28734562 10.973805 -18.204987 0.17179884 -1.6039038 -5.621277 -5.050071 20.075356 -6.8625517 -7.9466505 15.7926445 -13.127453 7.670534 -35.78404 3.9819925 -14.50724 -1.7048007 -9.735262 11.972935 8.724045 7.2951775 -7.8935385 -13.80457 6.3327775 2.1053684 25.297468 -3.5099463 -14.651454 -4.7009974 -2.6568513 -2.7954667 6.9603314 -7.7202067 5.247129 7.238329 0.44866875 -1.2390041 -6.083749 19.573145 12.814481 3.5348172 -0.47794122 1.6457874 5.9929967 -6.7258725 14.62193 -12.253617 -15.565142 -11.114747 8.764299 -11.267567 -3.6589963 -11.572337 14.478539 0.50492185 5.917805 -11.28563 16.523664 -7.0584526 -11.77254 -4.6315064 5.597731 4.1209464 3.4210377 26.734623 -5.260969 -7.5265007 15.937058 -9.17812 -8.622361 1.8009783 -9.71258 0.109799266 16.992727 11.667779 6.201366 -8.56782 12.162478 10.665248 16.299469 6.3783236 12.874646 -4.0556297 12.218728 -11.17471 3.541171 4.3816576 6.3039465 9.618388	1-octadecanoyl-2-[(6Z,9Z,12Z,15Z)-octadecatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:4 in which the acyl groups at positions 1 and 2 are octadecanoyl and (6Z,9Z,12Z,15Z)-octadecatetraenoyl respectively. It derives from an octadecanoic acid and an all-cis-octadeca-6,9,12,15-tetraenoic acid.
24779472	5.058387 7.8839927 2.7852535 -7.5812445 6.3841743 -7.8680253 -2.7049022 8.006744 -4.936839 4.8010635 9.858352 -10.3113575 1.3374168 0.35945436 -1.1776304 -6.4765453 -3.1901329 6.139713 -16.146894 0.9699209 -7.7711544 -8.070894 -1.7178392 -13.901108 -7.274465 9.758029 -0.6935155 12.305916 -7.9887447 -9.588427 0.301484 -7.1047363 -2.8693066 7.1869545 10.121821 8.6502905 -5.362885 20.765724 -2.8005352 7.808262 -5.2278233 -8.7415 -3.3954945 -4.8937244 -14.345594 1.3979847 0.5920994 2.2407067 -0.21683332 5.298468 11.8816395 2.260062 9.289233 4.4766 9.503064 -10.242897 2.3591278 -1.7809832 -2.295934 -6.345519 -0.8288171 -14.584685 4.4233646 15.540605 6.5626607 1.8512541 0.9863738 -3.7659876 6.303063 -3.1929553 -0.8328251 0.056635827 -7.7560067 8.750395 -1.5656224 2.7140837 -6.5508833 7.5223393 2.2447762 5.068054 -8.023693 -2.3523927 -0.01907663 7.1275554 1.4871507 -1.1437991 8.17885 6.6392527 17.25306 -6.068571 -0.005472418 7.2952747 8.343794 -2.7490468 -2.0651376 1.3215082 6.430339 -1.0407668 8.525565 9.74234 8.4093895 6.586117 -5.1386366 -1.1626147 -13.990343 4.4670925 2.002464 -2.1404488 6.0497184 14.618112 -8.497269 4.0371976 -12.941194 -1.7116568 6.4038057 4.4815454 -2.8296485 4.1699786 7.5293984 10.270756 16.509703 3.2766273 -12.589391 -0.064150244 5.084727 -24.326397 13.43783 16.853668 1.9633307 11.264283 14.209168 -9.054984 -6.935446 6.403235 10.277204 -0.21386142 7.1015697 3.8955512 19.446926 0.83126354 -9.082902 1.9142116 -0.51248646 6.1120505 18.028465 -19.724562 -3.2646174 17.05624 -11.922805 2.2312288 6.858035 0.8758925 -13.294437 2.6400054 -7.4993334 7.337094 7.8231373 16.17868 21.071608 -1.7176538 -12.374865 5.6117415 -10.153867 -10.094269 12.371594 -0.90720177 8.94794 13.108267 -7.4244075 10.516056 9.888347 15.246528 0.135855 1.3989859 -3.2183998 -1.4097934 22.762434 7.143676 -13.118014 -16.83736 1.4942956 3.029227 -7.939366 -3.2488387 9.690717 5.5991554 -4.5618005 2.8689847 5.259256 10.171047 6.4250526 19.031979 -3.0692458 -1.740842 -0.875584 0.5250122 1.063566 9.020046 4.092737 2.248693 -11.052976 -2.746159 4.5682487 4.957428 5.379953 -6.519861 0.619381 -0.19242845 2.1109393 3.785085 -5.6768093 -2.4779847 4.2597694 -10.174739 -3.1779003 1.1197034 -7.611851 1.3528541 14.731309 -4.2207623 -4.533684 7.1164103 -6.7935715 4.8368945 -22.650682 -1.4168546 -7.4004974 0.46558934 -5.346014 7.993922 2.99949 5.8142557 -6.741033 -8.119994 3.3557863 0.4250591 15.925426 -0.7015137 -7.703472 0.091126636 -0.20640923 -2.107779 5.5451436 -5.9060993 7.4711447 3.5782833 1.7971815 -1.8709801 -2.5953784 8.672282 5.519017 2.5657039 1.1110288 1.5406051 1.0408893 -2.5606692 6.453238 -10.743298 -8.148444 -5.9453583 4.5161195 -7.529263 -0.23388779 -8.22807 11.8573265 -0.7905136 0.9085527 -8.818461 9.581136 -5.059002 -6.577747 -2.547679 4.8474097 1.5957677 5.9094534 15.467126 -4.6747775 -9.246678 8.8061 -4.901063 -3.0012465 -4.182023 -6.4342484 -2.202953 11.762568 3.1957147 4.5576925 -2.2081547 7.088389 4.547502 12.600064 4.5061917 9.312347 -3.3376245 7.647264 -11.019946 1.0083704 3.589405 6.7055836 8.562248	1-nonadecanoyl-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as nonadecanoyl. It is a lysophosphatidylcholine 19:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a nonadecanoic acid.
3649549	-1.9034309 3.113266 -1.3403844 -2.2080288 1.8805406 -5.5432863 -4.7410393 3.2009535 -2.5948792 -0.07510178 3.6965208 -5.78288 1.542467 3.9209027 2.3997939 -0.9914972 3.1069071 2.657627 -10.810921 3.0625532 -5.1893353 -2.432026 1.7816573 -7.4835086 -0.8068845 0.87824273 -2.032867 8.085082 -2.7136054 -3.3094654 -1.3608637 -3.422964 3.8399918 4.120754 3.2248511 4.53229 -0.84625727 6.070123 0.16847634 2.4682367 -1.2385428 -3.6309369 -1.5013666 -5.3238244 -3.1519263 -2.1472504 4.2278757 -1.3356464 0.6538807 4.491153 5.6386585 0.8495708 5.443762 5.6361284 1.4288278 -2.6043682 -2.6481657 -4.6500735 -3.621791 -1.8974274 -3.0357006 -2.1030252 -0.10930674 4.4049287 0.78129697 1.7967235 -0.99959344 -0.51647055 0.9915513 2.1256797 1.0383489 1.7274971 -2.545007 1.642491 -2.387667 -0.9105786 -2.9131093 4.490531 7.08268 5.4708323 -0.49209914 -2.0935597 -0.25625718 2.898084 -0.53325623 -1.361639 2.1098678 0.48725075 7.9861417 -3.4511533 0.73146427 0.42058104 1.3396959 0.13549846 0.48775882 1.9561489 0.37409076 -0.24370235 -0.8380542 1.8860418 1.6574731 -1.0470865 -6.5536385 -2.4984784 -0.74091643 2.4862328 2.2183962 -3.123808 1.2766011 5.093019 -2.629884 -1.8673754 -4.93774 -1.5000893 4.266885 -2.245729 2.6731093 2.2494211 4.308686 6.2843533 5.7371125 -1.1916064 -6.199523 -1.5754565 5.491465 -8.969113 6.0573096 5.6387277 0.025926113 5.4433107 7.5683637 -4.4709396 -8.218024 4.483368 8.317408 3.019012 1.2213048 -3.2570264 6.975307 6.2013335 -4.930252 -0.9648258 -0.91786355 4.297723 9.505705 -8.591253 -2.429228 5.15159 -7.2514315 1.9654006 4.264962 -0.745069 -11.8396435 0.53000194 -1.6403439 0.9332378 6.80235 2.2047467 4.0060573 -3.87313 -4.335296 1.6700536 -4.822302 -5.2540655 5.4795275 -3.981424 6.938672 6.0142927 -3.581505 0.81090343 0.19493346 3.8235805 3.796513 -2.4807737 2.5058978 -2.5972059 5.2997875 1.2209585 -6.232704 -4.2744083 5.753671 0.18267946 -3.2886858 -1.3470368 6.587926 -0.5673455 -6.2008653 3.4352248 0.83166057 3.0784442 6.1597323 3.850252 -0.43141168 -0.1693332 -5.1141944 0.18742085 3.3512206 -0.20519722 0.2238855 -0.87127906 -0.31761742 -7.5492973 5.05872 1.7770877 0.6823624 -1.6258681 -0.678965 -0.3677173 2.826793 3.235383 -6.2305455 5.7438455 3.0411294 -2.95611 5.6799684 -0.36663955 -4.0099363 0.13598152 1.1722414 -1.9740094 1.0854931 -3.1397083 -4.951124 1.0565958 -9.658919 0.22391605 1.9366907 -4.927523 1.0505112 -1.4722263 2.8327618 4.410722 0.08075631 -2.1602988 -0.6343222 0.6269524 4.5045047 0.21214435 -1.6392232 2.1346433 1.2455307 -5.751904 -0.07765586 0.32681403 0.8877284 -1.152461 4.2400527 0.9377238 -3.5401218 4.7197084 2.820185 2.8192818 1.8419197 -0.5977083 -3.5217307 -1.2902428 4.583508 -7.6693273 0.79328775 -4.657226 0.8909045 -2.9085894 -2.9281032 -1.0564485 -3.4676397 0.13742018 -1.0273852 -1.3966703 3.6936073 0.66450185 1.3858641 -4.415501 1.729116 9.3916445 7.3529897 -0.3681395 1.8711916 1.7367647 1.2382405 -3.6686537 -7.52314 -6.1753974 -7.0139804 1.836659 4.294733 -1.9270765 3.1930058 -2.4325204 5.2244616 -0.14017409 4.452675 3.2847073 6.9008594 -3.920284 3.9909701 -3.186553 3.1049728 1.5491276 3.26978 3.143969	5-bromo-4-chloro-3-indolyl octanoate is a carboxylic ester obtained by formal condensation of the carboxy group of octanoic (caprylic) acid with the hydroxy group of 5-bromo-4-chloroindoxyl. It is an octanoate ester, a chloroindole and a bromoindole. It derives from an indoxyl.
91666373	9.801712 23.22733 5.2119827 -12.294543 4.175694 -24.337238 -10.828773 14.057073 -6.589997 14.146062 23.98357 -19.82095 2.085078 4.534997 0.6079082 -11.43246 5.477118 12.145359 -34.849686 7.1948085 -13.021169 -11.2605505 -6.0806227 -23.839298 -14.761487 13.7553835 -0.65116966 24.966125 -13.296168 -17.995922 0.61218905 -10.524525 -4.23202 14.650039 29.263445 12.926923 -4.4462094 28.430891 -1.6558616 9.474768 -7.312791 -13.281875 -4.4204936 -9.3317795 -25.281141 2.3274162 0.67563313 6.6829405 -5.005085 13.588462 26.129759 7.4853687 17.809147 13.999457 16.345789 -16.267775 -2.2248394 -3.9010324 -6.743114 -10.384492 1.5497303 -24.14881 3.0910177 28.07589 6.041426 2.4274917 4.437587 -0.5015492 13.1600895 -11.559483 4.6545014 0.16038698 -18.32001 12.266546 -4.760991 3.921243 -14.877876 21.30791 7.5057435 7.5070004 -13.437434 -8.126319 1.4457774 17.304565 3.1375458 -0.90009 11.9060135 9.788216 29.023937 -19.500221 3.345879 6.71929 15.899221 -3.4966536 -6.8466663 -2.404806 11.085463 -1.709972 11.487263 10.728742 13.868221 9.10851 -18.567387 -2.3239172 -16.11796 8.822998 5.9884596 -1.6034156 10.127541 25.192265 -15.576436 4.502691 -21.45907 -6.972038 12.313496 2.3647125 -10.708848 8.68802 21.21284 21.199715 34.329597 1.8274307 -17.622139 -1.4346646 19.200253 -43.848938 30.278442 32.654972 -3.221908 27.203554 24.265892 -11.655727 -17.271517 16.139616 30.649023 -4.3138237 14.820416 4.9784956 33.265034 12.653277 -9.357258 -1.5929716 2.9967792 12.667887 35.15073 -34.383743 -9.745733 35.278084 -25.287283 2.4604485 12.618054 0.71968603 -28.349995 2.7589982 -9.227342 11.146742 17.430943 28.729053 38.63658 -9.827329 -27.275238 6.5699935 -19.36007 -16.07033 20.39707 -4.7139997 26.757267 23.675758 -17.496267 12.602496 12.308553 19.693563 4.1250415 0.3498349 -3.6125035 -1.6697671 35.78091 11.033982 -14.762727 -16.724375 -1.5662614 5.306985 -13.347023 -1.4860979 17.334108 5.3189826 -3.8536355 -3.2428904 11.598197 11.750534 10.7882395 27.925095 0.2644317 -1.2320837 -2.5888898 8.955005 8.902384 8.939849 6.2256227 4.2024865 -13.755585 -5.5519314 10.310851 12.925742 11.359056 -8.595706 2.3283105 -6.3234406 8.016354 6.413955 -8.585417 1.0236479 9.744466 -14.609046 -0.5992838 1.2966266 -5.5967035 -3.9594011 22.476753 -9.967745 -9.801166 5.846573 -15.4773 11.252271 -40.034515 0.63467425 -16.908707 -4.4038625 -9.479848 9.788111 7.5455728 10.630907 -6.5182586 -11.04207 1.7623755 1.2559166 32.107426 -4.281754 -15.1503 -7.740344 -0.3448948 -7.8785076 2.5508687 -8.097614 8.785199 6.6322045 3.1844597 -5.2763896 -7.1882014 18.665913 18.346188 3.8503897 -0.46484125 3.3894472 8.304283 0.36687458 13.945369 -21.752655 -18.724098 -9.979886 5.063502 -11.914161 -3.4112132 -8.473789 13.421773 -3.014007 6.2839665 -8.366451 17.850979 -6.8377194 -10.0365925 -1.8869387 7.6549463 1.6199788 12.2305 32.029816 -2.6033201 -13.409887 16.979925 -4.3373985 -6.414989 -3.3926837 -12.1126795 -0.9918516 21.491055 5.89545 3.4617112 -14.29895 15.494849 10.932346 17.113083 2.617319 21.52251 -5.7525363 12.880678 -15.844753 3.853093 1.6096013 6.508869 12.450758	CDP-1-stearoyl-2-arachidonoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-arachidonoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol.
8742	0.29924834 3.1244407 -1.2489519 -0.37514493 -1.5954614 -6.0943236 -1.4850037 0.8035274 3.3518195 2.6421402 -1.627145 -1.9478556 -2.2969966 3.9366097 1.6498342 0.5105039 2.970181 -1.7537038 -6.540046 4.8165016 -2.709494 -6.401813 -3.2323956 -2.6172454 -2.0524673 0.9777697 1.1091983 2.728659 0.03342451 -2.1230733 0.33157778 -1.0810556 1.717757 3.2818866 4.9473653 1.4149363 -0.103791274 2.5828285 -0.402634 1.6374974 -4.246301 2.39307 2.1326654 0.18070588 -0.27406693 0.01905599 1.018551 0.26610053 -2.0500815 5.2532797 3.6875787 -1.6200217 2.821834 0.6084138 3.5678604 0.86080605 -1.4574146 1.9606378 -0.5162642 -0.18503359 2.186821 -3.1950798 -0.5405654 2.6445913 -2.7344913 0.025197849 0.7129444 3.4353776 -1.367707 -2.0194256 1.7431697 2.3227668 -2.9921966 -0.49565428 0.5167891 -3.0953043 -4.237976 3.6847172 1.9989033 2.4813516 -2.11503 -3.2878416 -0.46513933 1.7555177 1.6313163 -2.0584164 1.5693611 0.02749876 3.4064276 -1.5847312 0.247203 -0.5427281 -0.00851576 1.634929 -0.4015555 -0.37982365 1.7857418 0.004213445 -2.472943 -1.9474738 1.7568257 -1.776392 -5.282094 -0.594177 4.0677094 0.20862599 -1.3672134 -0.059514944 -0.7824844 0.37150127 -1.6995634 0.7407666 1.3464053 -0.46240819 4.307858 -3.6847224 0.61470455 2.222966 3.53037 3.143645 2.658878 -0.46920937 -3.3871732 -2.371075 2.1247091 -4.041168 4.823838 3.104688 -4.3877425 2.2717087 1.8659596 3.288961 -5.0724697 2.8243124 7.766591 1.9525402 1.7275534 -0.45232362 5.320741 5.3695793 -1.8707286 -0.19654083 -0.10880625 1.1181642 5.4589725 -3.1101868 -3.0302074 3.6290743 -3.2848432 1.7874993 2.868716 -0.46286416 -4.2452016 0.92080456 0.92387915 1.0316087 7.006784 1.931745 4.0564847 -2.0150383 -5.9626656 0.26812315 -2.2517574 -0.10687269 0.21331555 -2.5971162 7.4693246 1.536326 -4.3058534 -1.0313734 1.9390844 2.4786227 3.3595057 0.16228975 0.04806234 0.9468018 3.1899915 4.5177865 -0.5705861 1.3452001 0.04242906 -0.2797992 -4.454713 -0.258017 1.2917176 -2.0304782 -0.81125283 -1.9864745 0.3306989 0.6467031 3.1041214 1.8870028 1.3705255 1.0382079 -1.1310418 2.3383172 2.0238876 0.34621856 0.7332529 0.63799876 -0.07578886 -1.8308637 1.7957838 4.065217 0.84406906 0.70453006 1.5928508 -1.2081646 2.0596147 3.4938135 1.3868436 1.499613 -1.7853137 -0.64627284 0.288822 1.8269768 -2.1048396 -1.2592417 1.92554 -3.3484392 -0.5565057 -0.42713964 -2.0179987 3.4216118 -1.9039272 -3.3823228 -2.8219519 1.5591792 0.43465096 -0.72164565 1.7710818 1.7639014 1.2223542 0.02440846 -0.75532204 0.46478707 2.86971 0.23297277 -2.2748268 -2.4433742 -2.4181514 -1.8471587 -2.2895207 1.4411889 1.6565146 -1.083247 0.47033226 0.11534163 -0.9917187 -2.341803 2.3584557 1.7665204 -2.2051575 2.1068666 1.9594347 1.8731134 2.389367 -4.5740232 -0.13019371 1.0443487 -3.2812803 -1.5447484 -1.2320489 -0.29913083 -2.5006597 -1.5435174 2.8281574 0.10413492 1.8173863 -0.062385045 0.3100579 1.3876607 0.09374097 2.5827498 3.3922548 1.7048457 0.062329352 -1.081186 0.38156003 0.45334467 -1.5109615 -0.74845195 1.5524021 -0.018526733 2.4000645 -4.6525707 -2.0598216 -1.0326667 2.7059762 1.7543125 0.73978674 -3.121103 6.0703588 -0.27988592 -0.8846565 -5.902186 1.620894 -2.5536847 2.801486 2.99144	Shikimic acid is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid substituted by hydroxy groups at positions 3, 4 and 5 (the 3R,4S,5R stereoisomer). It is an intermediate metabolite in plants and microorganisms. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a cyclohexenecarboxylic acid, a hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a shikimate.
132472356	6.96071 12.207226 1.9813237 -8.410849 -4.041056 -9.713999 -8.643652 4.335981 -11.347443 7.7199574 13.508475 -8.334395 4.5685973 4.6610456 2.6426876 -6.604963 5.098753 4.524504 -17.512146 5.566741 -5.984435 -7.466402 -2.7429538 -10.004326 -8.3377 5.623105 8.005707 12.418708 -6.1114793 -9.168235 -0.79465306 -5.7024407 -4.9248257 6.3827806 15.73813 8.371418 0.31539997 5.8497877 -0.92332566 5.490781 0.3189566 -6.3645134 -0.2786963 0.2867623 -7.87189 5.404863 -1.448453 1.9450045 -3.8530004 2.160322 9.131511 6.382768 4.942983 5.9353952 1.2840906 -3.662315 -1.6819915 2.024416 1.7276654 -5.980456 1.0189755 -8.534362 -0.3028311 9.244938 2.7586324 0.48298565 4.8889627 -0.36660174 4.531423 -9.49138 8.035593 0.5434165 -7.4853687 0.45721623 -3.8282244 2.582526 -6.9569345 7.3194284 2.7775745 5.388565 -5.05218 0.20221715 1.9176735 10.632865 2.260472 -3.3149881 -3.3106513 -0.75911134 11.031734 -4.112625 4.0931005 1.9489086 6.4649796 -1.753078 -1.5467398 4.2539997 -2.0052884 0.8525838 -2.6068375 3.2927876 6.5846457 -0.23744425 -6.995977 -4.009207 -4.8412676 5.2879977 -4.1969543 3.8884814 3.6469707 5.0699463 -5.7843146 -1.9505703 -12.097301 -5.9010334 0.22411187 -0.3925711 -8.772994 7.9705663 6.4605646 10.865887 13.3483 -0.6390279 2.3896277 3.1014464 8.079332 -16.500801 10.348424 12.705744 -5.138478 6.767138 10.00474 -3.7925448 -5.4515996 2.7641184 8.94933 -7.465334 1.7847782 -0.46351004 14.439919 2.4784918 -2.1197371 0.52427423 4.208598 7.0092444 9.890109 -15.726343 -3.8938882 7.6186647 -5.927903 -2.6938977 -2.33473 -2.678291 -11.412227 4.3082094 1.6330508 -2.81032 -0.5760441 10.085812 13.787668 -1.4518696 -10.878484 8.990281 1.1223862 -6.373951 9.679484 0.53218895 4.569659 9.755817 -2.1571627 5.3759184 -2.3999865 13.234125 -1.8120521 2.5160837 -4.4947267 3.9079301 14.087713 5.444003 -5.157999 -7.88039 3.1574907 1.9520643 -10.893284 -0.6944707 5.8634634 3.293737 -6.2838173 -1.5706234 3.6219087 7.541057 4.6853824 13.083802 1.6356684 -4.753966 5.068892 7.0476646 8.040467 2.5309489 6.145174 1.4047439 3.0833628 3.3158753 1.6096625 -0.68673974 3.970682 -4.823468 1.0617137 -6.79029 6.40684 -3.2112663 0.6146568 2.7336392 7.6618013 -6.2740936 4.205237 -2.9562242 0.32186392 -6.706809 6.3612065 -3.7598276 -2.067791 8.214899 -4.055292 3.8631887 -14.733045 3.7682438 -8.13357 0.34518507 -4.551217 7.547941 3.4456055 3.0636775 1.1408798 -4.024585 5.6590056 -5.4768543 5.067092 -5.3959155 -7.2685146 -10.464055 -4.423041 -2.8363147 1.833828 -7.007171 3.2754452 7.7484045 -5.4261336 -0.1487761 -4.873184 8.997703 8.678698 3.6229517 1.027239 4.3675404 2.1909146 -6.7584686 10.246834 -0.028768003 -9.646933 -5.1412096 6.5669174 -6.9207897 -3.6106234 -4.606255 1.6739753 5.4555864 10.859365 -2.1477451 9.415596 -3.0583835 -3.3404667 -3.1831145 -0.50753576 1.8711444 1.8042251 12.600449 0.44895005 3.441775 6.3409643 -4.061583 -8.707733 7.8019085 -4.226256 4.2357917 9.875472 5.8914466 -0.44363117 -0.73584324 9.217114 7.81335 7.302469 3.4298282 5.043913 -3.5734274 -0.1773312 -2.5921433 -1.2781676 3.6975183 4.8431654 2.502048	(7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoate is a docosanoid anion that is the conjugate base of (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid.
71768121	5.4560733 16.738571 -2.0129123 0.8054014 2.2124083 -20.279951 -9.783309 7.946726 11.971685 7.327419 10.242221 -11.029408 -9.73478 18.547985 5.252349 -8.269083 3.5024142 -2.7939446 -25.084162 10.106444 -11.882685 -12.641568 -26.168076 -2.8744068 -14.503344 5.71794 -4.5662847 6.648641 5.0343137 -10.426478 5.6553373 -4.5321784 7.872132 10.464711 22.554249 -3.0611184 2.793588 8.987607 1.7967719 -8.858724 -15.530586 0.5837895 1.1125848 1.579019 -9.237593 1.6188841 7.9443235 -1.2665974 -6.988139 5.476592 17.35249 -9.556687 13.088365 8.46884 14.024522 -1.3093135 -5.6059027 1.2014902 -11.702483 -3.0357115 9.159698 -10.001846 1.0409726 10.177179 -6.130145 -1.0463862 6.458281 6.073617 0.1518113 -7.672349 1.9606338 -0.546722 -8.907807 -0.45852527 0.21562913 1.2288008 -14.609698 7.821469 5.3321347 3.0640051 -6.389874 -11.858674 1.4833772 6.3366575 -4.9472876 -3.2498507 12.497779 1.9472024 7.5997477 -5.539401 -1.1119268 -3.3486774 2.4434435 -5.4052267 -11.996244 -2.2952688 10.248895 -4.394643 0.08975002 -4.3705306 9.682148 2.2131598 -17.222605 -1.0842763 10.691635 3.1114023 6.4750967 1.8993405 3.432911 6.500889 -7.8242826 2.3626182 3.277153 -2.6779673 22.389156 -4.8906484 -4.363907 -1.6336896 21.590504 11.224144 14.962234 -1.0331199 -20.713839 -1.0707242 10.722999 -20.33997 21.270603 9.989857 -6.8667393 10.208693 -2.4084167 6.2472463 -14.544168 11.813686 27.189966 5.141168 14.965424 -3.513146 16.268312 14.9369545 7.7929354 -3.5297184 11.360293 9.951639 15.311369 -0.9391882 -4.8194933 22.092592 -16.771114 -3.8321595 11.163569 3.0070176 -16.274302 -3.2631547 1.9525723 2.6055784 16.984552 9.5126705 11.194503 -5.02209 -11.668171 -0.12279348 -14.223417 -1.0465918 7.6297035 -12.005759 28.565197 6.6500063 -13.26525 -4.119507 5.96562 3.0448513 11.5920315 -8.907205 0.33958465 -0.9653563 8.734294 2.8390818 7.4040937 6.214425 -10.109159 2.4203906 -7.11308 -6.27792 4.215934 -4.100067 2.433503 -8.074067 5.8159304 -5.9276414 13.505499 0.95611817 -3.305747 5.356206 -7.8698087 5.286517 0.19662762 -5.3373404 2.4104123 -0.5836817 0.9661201 -3.1959548 5.3362126 17.531445 9.758092 2.3592272 4.468189 -6.717959 8.185509 7.7368116 2.7743933 -0.24717745 -4.788756 1.0804868 -3.4688656 7.44472 4.526201 5.532363 4.426536 -6.0967793 1.0726867 -19.442019 -6.154387 4.555895 -3.2741094 -12.514213 -6.329087 -9.540797 3.5892475 -2.8959396 -2.5301297 3.430246 4.488909 8.9672 1.1218927 -1.3382547 9.812845 0.7258309 -6.9071174 -3.9991417 2.8266017 -14.443935 -13.496681 -0.54552305 9.141764 -1.6272955 7.7035413 -3.3147564 -6.515479 -8.210074 12.545516 5.260898 6.533414 9.473583 6.5930853 10.738872 1.9432954 -18.15841 -9.465981 -4.6915126 -6.013731 -3.0009933 -0.8638172 2.058146 -1.1982982 -7.7488194 1.3485701 3.9140456 9.216161 1.722939 1.5099709 4.2057905 8.794003 0.49724084 21.68294 6.7573934 9.669131 -3.1243522 -3.4341264 8.0682955 4.581236 -10.157037 -3.6037602 2.7778187 9.173154 -13.302398 -12.182975 -10.830056 4.420223 0.046799388 7.1998253 -2.0743287 16.853968 -7.0236087 6.7804976 -12.702315 -3.797922 -2.696974 5.9224696 1.77737	2'-phospho-cyclic ADP-ribose(3-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of 2'-phospho-cyclic ADP-ribose. It derives from a cyclic ADP-ribose(2-). It is a conjugate base of a 2'-phospho-cyclic ADP-ribose.
443980	3.7065969 6.3907304 -2.3062043 -1.6410841 -7.5263376 -8.55991 -6.376724 -0.19693488 4.717399 13.08269 10.155302 -5.721147 -2.7591386 12.576039 3.6732798 0.7318027 18.201874 -3.185266 -18.154129 7.06397 -7.654496 -16.641115 -6.0866556 0.069892615 -9.792999 -0.22046514 1.1902945 15.349071 -0.68853307 -9.536531 -1.4610193 0.18282467 0.12136617 11.808101 8.866602 3.2328484 1.6603577 9.105822 -7.302065 0.033244923 -6.2659864 6.5797668 11.093426 -9.651136 -2.7139478 -3.3200254 3.2996593 -3.6505888 -3.3406487 5.897805 10.123895 -5.2098308 9.541161 -0.80681574 5.184939 11.912679 -1.0847275 3.1918795 -3.4870317 -2.7395 12.586583 -6.582653 -3.2712545 13.012267 -4.581926 -4.4732366 6.8515596 7.517643 2.5040598 -0.7767681 -7.240658 4.5891833 -12.647619 4.788695 4.638359 -5.1451216 -3.5651245 7.251366 6.920759 5.9902678 -1.801371 -1.8661361 -1.1279104 8.821863 2.7258792 -9.89807 7.6332307 -0.6167569 14.361685 -3.7208145 1.5685623 -2.743394 -0.40742385 3.1841612 -3.805254 8.888096 5.56084 3.225326 -4.345268 -2.916102 2.6736014 -8.3606615 -6.23482 -1.2948531 5.5851064 4.679829 -7.0470223 -7.1775956 -4.7461314 13.812662 -13.546405 0.5287492 2.257359 -3.126097 7.239497 -3.7335494 -1.6683415 -0.51044196 4.209531 5.9544063 4.29437 -0.16310397 -6.3627496 -3.4847765 7.5485916 -13.700696 12.07862 7.5767913 -4.130352 13.81428 5.5537543 1.3578595 -12.885777 4.73166 12.745122 6.536632 4.561285 4.3069234 10.108113 8.7678 -7.767895 -0.17174534 -0.56095517 4.091696 7.3928537 -12.872131 -9.746377 4.966906 -6.4914136 -0.0071314424 -1.0749786 -6.2685905 -10.14544 3.9922166 1.2803679 -0.2328976 8.6221075 6.8418107 6.6514034 -4.000587 -4.940072 2.0547025 -7.7534976 -3.869519 -10.461012 -1.7072883 16.25719 4.943924 -15.541321 -4.514322 4.16241 8.6106615 4.5187316 1.809104 1.5989019 -7.9336615 8.506758 10.373787 -3.9597292 4.341893 0.19618247 4.789054 -10.851323 -1.1661216 5.6369085 0.024986818 -12.020787 6.9249935 3.326395 2.721684 10.388495 6.3451037 4.3183556 -7.6067667 7.516877 0.5933731 10.98077 -1.0857468 -0.029745493 5.4395247 0.026991116 -1.4945148 3.2509642 7.465759 2.438387 5.7879314 3.626729 -1.4358044 6.4919186 7.931537 0.77926564 4.426609 -4.0622044 -5.744746 5.7505727 3.3403668 -4.387274 2.4768362 0.0018204451 2.1415625 4.1802254 -8.489175 -4.336212 -0.81035113 -5.31582 -9.021175 -0.67369705 3.352393 4.8277826 3.0105562 5.964755 9.824576 3.2893896 -5.830898 0.3062923 6.193331 2.9760587 -0.5108586 -3.6909156 -13.020508 -3.2079644 4.102772 -5.0693955 5.0629406 -5.857476 -5.61212 1.8280082 5.2710853 -5.6569366 -8.427845 3.3316567 5.104199 -1.8564305 2.4700882 -2.4777591 6.066166 3.9739063 -2.5762851 4.37911 2.8689668 -7.0442553 1.1472515 -5.595915 0.20606339 -4.244073 -6.6628737 2.5450397 -3.4416342 2.5336175 -5.7157927 3.0648863 -0.8542639 -2.8858192 8.202908 14.133053 -3.1589897 -4.1035647 2.1494274 -1.5295758 -4.8472795 -12.667685 -3.6697292 -4.478099 5.170985 2.859545 -5.5407333 -10.809644 -0.47292757 9.13059 6.1161165 5.5943837 -2.2053144 18.908024 0.45852172 -4.0384784 -14.541823 5.1204486 3.124235 4.181441 7.6047626	Flumethasone pivalate is a pivalate ester, a glucocorticoid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug and an antipruritic drug. It derives from a flumethasone.
86583483	9.0058365 20.085705 7.067683 -10.129377 7.813942 -24.246876 -5.065453 18.192133 3.0041847 14.129338 18.381939 -16.40606 -1.4755473 5.4919276 4.435023 -12.64153 3.8057795 1.4878742 -32.8393 10.413078 -23.177631 -18.961744 -17.713953 -21.019594 -16.883863 10.9847355 4.0383654 19.116987 -10.504953 -16.81302 -0.81693995 -4.6255803 2.1087391 17.344185 20.345789 9.928339 1.3987815 24.416355 -1.1645418 8.434484 -14.784953 -4.772187 -3.5493112 -8.8017845 -20.837315 1.0433553 6.939597 0.8554967 -4.0324507 9.54404 24.653973 0.26509142 15.704489 12.679324 19.989552 -8.689771 4.085627 -3.3723304 -8.844605 -12.588555 4.8943434 -16.125412 9.082564 17.606222 0.5685505 -0.6691067 6.808835 0.572472 6.3357987 0.97340715 0.020683965 5.8689137 -20.554163 9.493934 -2.790101 2.1713083 -17.764288 8.927476 6.1176972 5.7052183 -10.910264 -11.81308 -1.361568 9.891529 3.3129942 -2.2271671 14.087376 9.857423 19.874159 -10.571338 -2.8229237 2.9382918 8.335024 2.238352 -7.2580943 0.055981576 15.681411 -1.7525374 8.309813 7.1048684 11.638938 10.700781 -12.042023 -1.1673751 -7.111481 -0.5226311 2.2401838 -1.6125363 9.426436 25.014101 -19.83326 -1.6281188 -14.5587015 -2.900742 15.6945305 0.07017274 -2.7861125 1.083866 16.28123 16.192854 23.910713 -1.3273529 -27.690725 -1.0242723 12.719483 -28.41676 29.997221 19.250156 -0.2842546 22.49042 17.47889 -3.6067474 -18.155447 19.501472 26.182386 1.0495429 10.488446 1.0718424 30.893135 14.154272 -3.5341508 -5.456799 4.0006933 18.140186 30.589039 -27.682892 -6.497104 30.236967 -24.66134 3.5763545 16.037933 1.6646245 -24.410862 2.4433908 -8.060268 6.216882 19.87185 24.214203 27.690754 -10.192436 -17.026957 3.5640738 -22.648594 -13.880384 12.598772 -11.221603 28.00321 15.519753 -19.974764 2.4003441 8.97914 15.710977 9.731306 -6.7232985 0.36435866 -7.2937803 28.359844 11.572347 -4.501668 -11.861225 2.3610346 0.2775299 -8.546606 -2.4908266 14.483392 2.3549602 -3.7599335 -2.5242364 5.73683 3.820335 14.8168745 18.042461 0.28942665 -2.87454 -8.286487 4.6155047 2.299162 -0.08396402 -0.66373044 -1.0503479 -12.421125 -11.4875555 12.277297 18.81959 3.0878549 0.23002408 3.155551 -2.3648794 12.77288 13.428521 -0.043669075 2.1858363 2.5593762 -0.7244169 -0.67082214 9.939786 -7.797943 6.3320074 16.453583 -1.6866741 -3.9555209 -5.8148794 -11.188281 8.865509 -23.942448 -9.602552 -5.574263 -0.5511111 -2.2056897 1.1447333 -2.1085281 13.472647 -8.267694 -8.65354 1.9908625 2.3051064 23.112934 -4.4310293 -2.9432 -3.1888776 7.2481613 -1.770823 0.36551538 -8.046491 13.981269 0.42995554 5.1589746 -7.0922523 -4.9437757 2.1971335 15.961244 6.676722 5.2255325 0.6064104 -1.906717 6.8877287 7.142425 -21.970348 -8.028048 -6.69376 -0.040316492 -10.296669 -2.8554947 -5.534813 9.652361 -4.128321 5.134544 0.15151885 13.204784 -7.3551207 -2.661438 4.3735056 15.263234 0.66166997 21.55504 9.284267 -2.4510634 -15.006134 3.9158864 1.4664428 0.2873612 -8.024688 -10.463934 -1.0228094 17.184189 -6.487836 0.49764094 -7.987651 10.249189 -2.2369993 20.573309 2.1889763 16.825653 -5.932914 5.912728 -19.768051 -0.4546619 8.790451 7.8273764 10.0624695	Tridecanoyl-CoA(4-) is a long-chain fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of tridecanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a tridecanoyl-CoA.
104741	2.0613616 6.4223313 -1.9011483 -1.4867476 3.7345629 -7.109426 -10.279002 1.7570473 -4.1708283 11.816932 10.462352 -11.562402 -3.5584848 13.170055 -1.5524236 1.5782319 12.565752 -1.5041494 -17.150257 7.2376976 -16.894995 -5.8410964 -2.5060015 -13.798323 -9.409031 9.829384 1.2723162 17.164486 -0.6413413 -4.9155474 -2.497487 2.8228352 3.547028 12.697233 7.4460654 0.44139653 2.6176705 12.866351 -6.3965583 1.6300611 -8.930023 -6.7816253 4.885169 -2.6065187 -10.736563 -6.4193587 4.680697 -3.2177 -1.0579529 6.9015517 8.180213 4.6208405 11.002533 0.2957839 3.913706 5.619451 0.837783 -0.93498456 -3.851896 -4.702375 5.053135 -8.795419 -0.4216271 11.180988 3.18798 -2.5283442 2.0154402 2.9033763 5.975429 -2.175864 -4.973791 5.0786114 -4.8582187 5.0918713 -0.3592724 -9.32081 -2.8601475 10.372291 11.756153 0.69016427 2.022709 -3.428233 -2.5867202 7.7749586 5.6436133 -7.918143 8.053764 0.8609583 20.368185 -4.9553533 -1.4828107 -5.9345007 2.694491 -0.11665416 -3.699232 1.3853161 4.496563 -1.0104938 -1.890564 7.495009 7.9031305 -2.9835482 -7.154142 1.1110736 -1.6506561 10.639244 -2.4677205 0.86648107 1.3888466 14.466719 -12.790205 5.6675415 0.72277284 -3.9617321 1.986521 -9.230126 -4.9435563 0.59072495 7.60438 11.393503 14.192066 0.48799205 -12.241404 -6.3781004 7.5103054 -19.160294 16.496563 13.304432 -2.8235493 13.560695 11.619996 -8.273095 -14.297031 7.522732 14.468886 5.8243766 7.599531 0.47303075 11.525366 4.1829996 -10.761641 4.219277 8.39131 14.268258 14.185147 -17.232006 -10.00529 13.094623 -13.969879 4.908337 1.5080987 -8.685211 -8.86988 8.056452 -3.6296892 -0.29114544 11.453631 12.016689 12.85235 -4.3323193 -9.230283 2.1762671 -9.764898 -6.44254 -5.0200834 -2.1491337 16.212936 5.652547 -6.391471 -1.4886879 -1.517894 6.3910875 8.165416 0.097992525 4.895068 -9.966707 13.985225 7.641057 -10.736213 -1.133115 7.328211 7.4674244 -8.488716 -4.884768 15.343278 2.7175107 -8.013766 -1.237122 10.305283 10.512739 16.731007 13.228716 1.316611 -10.1100645 -1.9675692 2.7565506 4.8322253 2.561034 2.5602689 7.7642283 0.3429885 -1.816651 7.3690324 7.1711874 3.3733997 -1.4672668 -4.488655 -3.50867 4.1589336 5.7811236 -6.0583487 4.3293366 1.2512523 -5.983928 7.2907743 5.8685207 -7.2856855 0.79205394 -1.6413482 -5.5069413 5.749967 -7.2483892 -9.722783 -2.5214176 -14.471134 -8.230891 -4.8728476 -1.2236775 -1.6612062 6.7297144 3.7019675 12.435436 2.7384949 -4.881414 -0.75147617 7.140547 6.0804105 5.3397665 -1.2837466 -5.837181 -3.243448 -5.280286 -3.4074416 5.5987673 -1.5903772 1.653186 7.7573104 3.6381376 -8.496969 0.8688096 5.374802 10.41308 4.2578588 6.8668404 -6.5802784 5.3506384 9.88783 -16.529793 -4.512735 -3.8400996 -5.1540523 -1.4425039 -5.379685 -3.0018349 -5.2687964 -7.485117 3.9248626 -5.659629 9.113425 -0.029767439 -2.7290545 -3.5836735 3.6195683 9.361435 18.080433 1.3995637 -2.80766 -2.263055 1.8802937 -9.693098 -17.09629 -7.009498 -11.753338 1.3725643 10.1775 -5.157466 -7.9883723 -8.63727 11.402515 10.214439 9.524349 2.404552 16.390852 -1.2209418 3.6275194 -16.720129 5.8823557 4.841601 7.3873897 9.935915	Fulvestrant is a 3-hydroxy steroid that is 17beta-estradiol in which the 7alpha hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group. An estrogen receptor antagonist, it is used in the treatment of breast cancer. It has a role as an antineoplastic agent, an estrogen receptor antagonist and an estrogen antagonist. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, an organofluorine compound and a sulfoxide. It derives from a hydride of an estrane.
71627197	6.821184 11.020442 5.1304383 -12.304557 2.4153504 -10.512643 -6.095925 11.141906 -7.9479146 7.375735 13.094554 -12.592739 2.907514 -5.1414943 -2.9199493 -8.604969 -0.5724426 10.9585705 -16.92558 -0.5336102 -10.00059 -6.0523777 -0.36505675 -20.669474 -6.783793 11.610496 0.22375254 15.48233 -11.370706 -10.649883 0.5710549 -9.138617 -3.0557601 9.790739 14.30702 10.143957 -6.975952 23.661898 -3.2479205 11.463166 -5.535584 -13.956501 -2.243016 -7.13626 -17.869205 1.3486834 -2.4006162 5.462508 -3.0426407 9.090928 15.806459 5.94943 11.359989 10.032698 9.946921 -13.128643 2.1269884 -3.572942 -2.133002 -6.104155 -2.0371327 -18.556414 1.5258518 21.805408 10.268142 2.338868 0.70336485 -3.195981 9.711664 -4.1793523 0.06280822 -1.189682 -10.441455 9.85641 -4.388404 1.3717114 -5.550127 11.050278 3.6769977 3.5217342 -10.940016 -4.0940866 -0.05767744 10.725781 3.0737429 -0.20730937 7.8938513 7.6033773 21.548172 -11.252745 4.1850724 10.276675 10.909021 -2.919902 -1.446547 -1.1904255 7.1628714 -1.4517919 11.292398 11.433762 10.786589 8.178852 -9.342153 -1.9598806 -17.893633 7.097543 3.3893619 -0.7860446 7.2449565 16.91678 -8.912943 6.96766 -14.888843 -2.4552553 3.6792195 1.9444516 -4.882258 4.942331 11.821167 14.558311 22.325274 4.4962287 -12.727847 -1.2666593 8.707848 -27.851566 15.007603 21.12478 2.9729722 13.958327 19.922321 -11.406516 -8.333664 8.909393 14.516756 -3.5858283 9.449809 5.1863723 23.852257 1.9491934 -10.495982 1.231376 -0.8555176 8.503493 20.14262 -27.548048 -6.872822 20.850433 -15.002551 2.5817492 6.0526657 1.2573988 -14.189474 2.6864674 -7.8631697 7.160757 10.971208 19.903688 27.043383 -2.5946994 -19.296106 5.3441796 -11.021721 -13.227124 13.494165 -0.4241356 11.458419 16.25264 -12.054778 13.01474 9.675209 16.33731 -2.0811322 1.7546037 -4.88025 -2.1076343 25.063505 9.185716 -16.979471 -21.116331 1.8035662 3.3754218 -8.836628 1.775952 11.32321 7.2525673 -3.0799923 1.5557362 9.499232 14.568089 3.4040825 24.77509 -2.9380062 -1.0615357 -2.1410336 1.506864 4.808302 11.444281 6.175085 3.0708845 -14.539994 -2.1159728 7.513751 8.134312 4.3093176 -10.582091 2.0208468 1.261511 2.4416163 4.169058 -8.837097 -1.9237207 8.575758 -15.849307 -0.34504408 -2.285327 -9.8011 -3.3538349 18.908516 -4.6441503 -7.1372375 10.498312 -10.870313 9.55274 -31.508793 2.9003332 -8.743317 0.65561223 -11.616093 10.829598 2.0656111 5.8686247 -9.070367 -9.685543 2.7816122 1.2542758 22.549984 -2.0089352 -8.204809 -0.16258866 -0.6394454 -3.8721707 5.814995 -6.023985 6.9881577 5.5177226 3.5295851 -2.6483417 -5.241852 14.023877 11.041117 -2.2696633 -2.003243 1.1464006 3.5705755 -4.568411 10.97635 -14.181085 -11.084428 -7.3135605 4.667273 -9.611726 -0.09515628 -8.282513 11.640255 -1.0444146 0.101865456 -10.367985 13.308979 -6.900309 -8.670044 -5.0244102 5.255987 2.9671142 3.8480628 21.709244 -6.190215 -10.778363 12.767733 -5.83006 -6.9637084 -2.310068 -7.911316 -4.0255113 15.438698 7.0262394 4.182242 -5.951091 10.595337 9.216503 16.14273 5.0940213 11.1567955 -1.9434017 8.25928 -11.451632 7.277458 0.7628339 7.179722 10.184815	1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate.
247021	4.4432526 5.5359216 -3.1807897 -0.35649383 -3.7682486 -6.150411 -5.318286 -1.6940956 3.1813834 7.831038 6.411239 -5.5555162 -1.9639015 12.265366 3.0299456 2.2367973 10.549254 -2.4481163 -9.683537 6.594346 -5.4973087 -8.925175 -7.7010922 0.42784953 -7.7887354 2.0425498 -0.8628742 12.705784 1.0657885 -4.7838264 0.17169869 1.6107545 0.17564163 5.26935 9.730904 -0.043521233 -1.5562682 3.5952501 -3.2525866 -0.39784458 -6.2404346 2.6408887 9.577376 -1.8187745 -0.12186694 -3.2006695 2.8939507 -2.400929 -2.8198779 5.4946 4.77896 -5.129663 4.7903457 -1.1079135 3.3489695 6.3889303 -0.7201743 5.8184834 -2.1726198 0.55734104 5.6660914 -4.8319554 -3.9670303 7.971999 -3.2746344 -2.5853438 1.9569108 5.6351924 1.177698 -4.5079975 -4.0163126 2.2887325 -4.4659986 -0.2586826 5.9769435 -5.4808693 -2.8365562 9.404972 4.336338 3.894866 -2.5564725 -3.1664681 -0.8839699 6.562245 1.6191778 -6.0410304 4.8013234 -3.6554663 11.78766 -4.980573 4.3532786 -2.1644752 -3.2252598 1.8168869 -2.9470487 5.148808 -0.51937103 0.8936165 -3.7888296 -2.919487 0.20943926 -9.38871 -8.364098 -0.41143936 7.527436 3.6490026 -6.0550175 -7.792529 -5.073275 7.464912 -8.96712 2.3448992 5.694603 -0.7307216 7.8476524 -5.4648294 -1.05222 -1.1687305 5.2514043 5.881512 2.7536185 2.6258957 -5.3450465 -3.8044379 8.068242 -9.958134 8.68697 3.952201 -5.1055684 8.760449 2.368978 3.043436 -8.940641 1.8386394 8.903406 4.2399206 5.583426 2.7673078 6.5789175 8.031903 -5.674049 0.93992597 0.7943955 4.6110554 0.81476915 -2.2990453 -6.3019 4.6395645 -4.0653505 0.10325174 -2.1640868 -1.8880417 -6.651038 1.2946204 3.3447409 -1.3823528 6.8839817 3.219134 5.3920217 -3.7860978 -5.5028358 2.180904 -7.5296755 -2.5902057 -9.742291 -1.9935358 8.690192 1.3573493 -5.5461264 -2.890212 0.38353756 3.3191743 1.82621 1.3743477 -1.6265919 -2.966399 -0.06784389 7.148396 -1.4618579 4.9734526 -2.7618902 5.3785276 -8.501713 -0.92897356 4.8118367 -0.8622026 -2.7005105 -0.06677112 1.5050365 1.6225381 7.9509583 4.9325337 5.588665 -5.76599 1.6953317 2.6486876 6.7747245 -0.63050634 0.7370979 2.2428787 3.9632688 -0.41815683 5.452296 5.828829 5.8473997 5.9908247 2.7324367 -1.4763634 1.4981282 5.524396 0.26209706 0.43170613 -4.428453 -4.6150813 2.609549 2.7429714 0.45686045 -3.5257413 -1.4499733 0.6142779 4.81231 -7.047452 -2.941177 1.1409638 0.9739013 -7.8381596 -1.6562546 0.33088437 1.7995688 2.112855 0.77421445 -0.6269599 5.397085 -1.1444379 0.5946014 3.5751889 4.00736 0.33619082 -1.2888588 -7.8127437 -6.1542735 -2.3187752 -5.107705 3.2855358 -4.898741 -2.2280505 0.8734516 4.385558 -1.3685107 -4.9183574 2.3430078 1.2082075 -3.0270188 2.003142 0.13748428 6.9016128 4.5196238 -3.4307659 1.8344693 1.8672584 -7.461836 1.7722583 -4.3979774 1.3050369 -6.0376983 -5.2261887 1.7384007 -2.219948 4.3016176 -0.7442199 -1.0009015 0.1938723 -3.464105 6.5491047 7.8815527 -0.39801025 -1.3179182 -2.0832663 -1.9748614 -6.5305867 -7.929984 -4.921103 0.8771538 1.6052183 -0.01694049 -7.5547323 -10.237268 -1.2428863 7.8028646 3.2633212 -0.3480819 -2.725011 11.37975 1.8302913 -2.560355 -9.032422 2.9614656 -2.6409333 1.1992704 4.509542	15alpha-hydroxytestosterone is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 15. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as a Daphnia magna metabolite and an androgen. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, a 15alpha-hydroxy steroid and an androstanoid. It derives from a testosterone.
22132577	-1.2772691 3.1056843 -1.9318535 -2.2089245 2.1257133 -4.2189565 -5.153399 1.696807 -2.6284266 1.0864881 4.4649425 -4.596611 1.0725051 4.981822 2.8824997 -0.4902663 1.1222696 1.0311748 -6.802256 2.640304 -3.1690595 -2.0265784 1.1554518 -4.191101 0.6568338 -0.17614456 -1.5170499 4.070786 -1.0212324 -1.9575317 -0.72316945 -1.0098667 2.915389 3.1290994 -0.3872031 2.7674947 1.4352456 0.7921418 1.1832606 -1.1097897 -1.4204538 0.988052 0.8868172 -2.923578 -0.72895163 -1.610244 5.75853 -3.2112546 -0.32236525 2.834277 3.2615802 0.7804807 2.5239766 1.9856583 -0.85446036 1.023205 -3.9590185 -2.808793 -3.436407 0.19060504 -1.5467954 0.07089937 0.017915297 0.8931097 -1.0861878 -0.4920866 -0.308603 0.96971 -1.7698929 2.4208097 1.0265447 1.6735202 -0.19467568 0.1489174 -1.6291975 -0.6615377 -2.314112 4.222498 4.801974 3.9032824 1.9920526 -2.570196 0.92374444 -1.2045257 -1.4864504 -0.2597884 0.16159531 -0.3181768 4.6223063 -1.8307147 -1.0123565 -5.0661774 -0.6388916 0.6812088 0.8412052 1.2642939 -0.77387905 0.43507272 -4.5029106 0.63834083 -1.2874123 -2.9802737 -3.8396957 -1.4566071 2.8437414 0.4004776 -0.18289953 -2.173578 0.9458761 0.8655381 -2.3573797 -2.9255347 -2.297797 -2.099446 4.7302265 -2.737878 2.8869054 0.62312126 0.33808216 3.5675666 1.4558542 -1.7834798 -4.0179043 -1.8018415 5.3931885 -2.5114822 3.0483131 3.648874 -0.2955542 0.68205 2.0171566 0.2943014 -5.3103786 0.29337475 4.880454 2.9999661 -1.0411819 -2.811573 1.3396246 2.8864703 -1.0676161 -0.9702015 -0.65028834 2.5128162 5.1183715 -3.5071344 -1.5241847 1.3186597 -4.8475175 0.622604 5.6758685 -2.2693815 -7.266168 0.7780886 -1.4268868 0.23176938 2.7272475 -0.3807488 -1.1771529 -5.0704155 0.6933066 -1.4120635 -2.9266174 -1.574462 3.7158616 -2.6462822 6.787455 2.2522566 -1.2618214 -2.2843227 -0.70471865 -1.7037264 4.5615807 -1.4174232 2.7837722 -2.4671807 2.0160124 -2.0158305 -2.7272797 1.3570607 4.3017483 -0.37809655 -3.2226088 -1.4938784 3.4833276 0.08854018 -4.512701 1.7554173 -1.7585905 -0.030829122 6.290976 -1.6397038 -1.1518191 -1.1306533 -4.014906 -1.5350161 1.6513364 -1.8038087 -1.2146571 -1.9908422 2.433814 -6.5742526 1.6164434 1.3669338 0.07298198 0.9447721 -0.6461546 -1.1653436 4.886821 1.5601772 -1.7525634 5.4467497 2.2689588 2.2807086 3.5732033 2.0184474 -1.2499889 1.9397181 -1.8600442 -1.892025 2.2932744 -7.83956 -4.4905677 -2.372132 -4.1350884 0.39954484 4.43251 -3.8380659 1.6186787 -2.7579103 1.7413392 5.95179 1.7334983 -2.0470667 -2.0418608 0.8849549 -0.7614559 1.250749 1.3981028 0.14072964 0.6297145 -4.063426 -1.7528893 0.6957129 -1.0201629 -1.3258916 2.800387 0.5241403 -2.642177 1.3832055 0.8415031 3.657062 2.730563 -0.55196804 -3.3402386 -0.505277 2.1768353 -2.0561972 0.44919556 -4.5554066 -0.783157 -1.3973472 -3.854473 3.8066068 -4.8707175 -0.557774 -2.096823 0.6810935 0.57938874 3.5310688 1.5324175 -1.0926219 0.6235438 5.4376273 7.132066 -3.6447148 3.0171547 3.3446627 -0.031739064 -0.32286182 -3.8813243 -5.2801185 -1.8125913 4.6529026 1.4204729 -1.1799989 3.1600485 -1.3672429 2.3535485 -1.4265828 0.3358239 1.248674 2.9435008 -2.1627693 1.5829688 -1.6440965 1.3693118 0.74889135 0.05288434 1.2111875	2-chloroquinolin-6-ol is a monohydroxyquinoline that is 6-hydroxyquinoline in which the hydrogen at position 2 is replaced by a chlorine. It is an organochlorine compound and a monohydroxyquinoline.
56927827	5.691837 22.259605 0.31996858 -0.7168634 6.206208 -29.057106 -4.369866 13.11281 14.742975 10.264493 8.468927 -16.435026 -7.250268 17.139431 6.057007 -4.394012 8.430657 -4.0717297 -34.971058 17.22957 -14.153249 -15.744351 -23.75505 -6.225402 -15.590859 2.2673683 -3.076628 13.7488165 -1.1093779 -12.182037 2.5589359 4.0677385 5.7899246 9.782173 23.22734 -0.7279405 1.494147 13.6248 3.3448408 -5.6628776 -16.07984 8.107479 -3.588758 -5.395524 -13.719758 -0.09166606 4.924423 0.8876758 -1.692971 11.052914 16.892658 -6.5203295 9.682745 7.4333053 16.910189 -4.209287 -4.6111107 -1.3013738 -12.152459 -9.838915 5.045039 -9.425288 6.7433543 11.918626 -8.959562 2.14367 3.176738 4.810875 3.2935107 0.9511732 1.9283589 5.638133 -17.954865 6.187718 1.1643329 -0.2668203 -18.30987 15.386482 3.4370944 8.171428 -6.2179995 -10.6538315 -1.8408419 7.066079 -0.51464343 -2.1013277 16.588345 3.6931362 13.39711 -11.975545 -4.2525563 -4.405797 3.9157126 -0.3363963 -7.6997366 -2.0378487 13.147829 -3.9273622 2.9434807 -3.3170185 10.5064535 2.939294 -19.320152 -0.15688558 8.058041 -1.8786464 6.445463 -2.3159559 3.655503 15.183946 -11.822906 0.6808013 -1.6414095 -2.6201377 22.240458 -7.2181635 -1.2390693 0.6109985 18.241081 10.968646 15.043984 -0.62995934 -28.437912 0.5245274 11.121071 -20.493137 29.079853 12.930907 -6.980949 16.852188 7.170463 6.5679502 -19.189503 20.187462 33.18062 3.7828968 13.583175 -0.31009904 21.952024 19.999525 0.5920675 -3.5648456 4.675881 10.647571 26.174751 -11.501303 -8.14031 28.073145 -22.435951 4.4506903 18.370401 2.1477296 -25.549606 -0.28784034 -4.256721 7.7278385 24.790442 18.35298 20.927061 -9.870147 -14.187993 -0.9329593 -23.638763 -4.3713446 4.6959686 -14.4164095 38.57276 8.152037 -11.661046 -5.0176554 7.6253347 6.625525 17.283533 -7.989997 0.38118842 -3.1300752 15.17361 6.121842 6.5701942 5.6034293 -6.582983 0.5314826 -6.9590726 -6.961544 13.149766 -4.2879324 2.7664702 -8.802287 0.3540433 -7.1637664 17.646982 6.4064126 4.43201 -0.8929772 -6.4546766 9.304929 1.4682351 -6.5368843 -4.5977035 -0.37023973 -2.9413595 -9.467853 11.478659 16.828426 9.74246 6.125366 1.7022185 -5.904162 9.530482 16.185493 5.3477497 3.2796552 -5.378428 6.2738566 -2.620008 12.830281 1.2807087 7.738026 8.903936 -5.233058 -3.9923835 -18.622427 -6.083049 7.1222525 -8.492061 -14.189113 -8.626057 -5.565516 4.9248 -4.5080614 -0.38422382 8.353957 0.4243075 1.0932891 -4.7016687 2.1454213 16.788898 -3.1632204 -6.279276 -7.909882 -0.124715775 -7.4414454 -7.255802 -0.66596127 9.684275 -3.376418 0.6778848 -7.285726 -0.12742504 -6.385987 9.243454 7.3472614 2.9837017 3.4693904 3.785348 16.269953 -1.9526205 -23.83295 -7.1121187 -1.3521461 -9.363753 -6.355196 -1.434015 1.4244529 2.3588593 -6.731468 5.575394 4.1525726 3.4410958 -0.5965531 0.1845265 7.750168 9.117294 -6.331949 22.729757 8.7549095 1.4609623 -14.299094 -0.66167265 4.8068867 5.7093925 -11.559396 -4.864864 -1.262791 6.7178254 -18.255745 -2.6222348 -10.161543 7.3738036 -5.8500237 5.3915977 -8.162177 16.284739 -5.779551 4.1793833 -15.01479 -5.1946907 2.5032794 4.233464 8.908298	(R)-NADPHX is a tetrahydronicotinamide adenine dinucleotide obtained by formal stero- and regioselective hydration across the 2,3-double bond in the nicotinyl ring of NADPH, with the hydroxy group located at position 2, having (R)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADPH. It is a conjugate acid of a (R)-NADPHX(4-).
443797	-0.4774511 7.4845104 -4.4216633 -4.9667964 -6.319195 -19.346851 -4.0852532 0.7759994 9.166608 6.7796974 8.421311 -11.823898 -5.1506286 20.66821 9.790201 1.1293356 14.694442 -4.540232 -32.020466 12.825908 -7.1525693 -20.536472 -8.233793 -5.079366 -6.1654673 -0.33714134 -0.009642959 18.931965 -0.76228726 -8.58363 2.448761 -3.6227498 4.1406164 12.980766 15.738701 1.6123818 -4.94224 9.808179 -1.4754484 -4.248316 -9.626479 6.8239717 0.6560601 -10.158204 2.0611217 -4.5482697 7.090238 -3.14894 1.1712534 20.518288 10.449973 -8.554584 9.33927 3.7468631 8.49412 6.597691 -12.653654 3.11891 -8.373524 -2.1888893 1.2679588 -5.4935994 -4.1082263 11.829132 -7.046631 -4.4119644 7.128588 10.523963 -0.30688795 0.14232536 1.7828931 2.342651 -12.115467 3.4760911 -0.58891904 -10.368643 -20.592512 18.880209 10.979852 14.563226 -9.463844 -8.382856 -4.0540733 5.6888103 3.7326305 -5.8331237 5.0024295 -5.872941 17.444643 -9.033002 -2.206206 -2.0148501 -2.6879454 1.4413254 -3.499823 3.8003485 6.6953273 2.4620576 -2.6494226 -5.830962 7.4899936 -14.951617 -19.50613 -1.8066473 14.668934 5.8021164 -3.0119467 -10.059173 -3.4408374 4.7288556 -11.395523 1.4209197 1.9879345 -2.092242 18.821774 -10.314814 1.4941514 0.47470242 10.37402 12.259783 8.430434 1.8159018 -12.10399 -5.288732 12.884788 -21.758741 18.361395 9.0250225 -14.54332 9.144357 5.074754 3.0979662 -21.867434 11.461456 26.659626 8.297538 5.9602494 -1.9117137 13.88826 21.710474 -9.573888 -3.6548142 -4.89368 5.6355333 18.86198 -8.369446 -9.520196 11.671437 -16.153225 1.254015 10.890525 1.4648367 -24.51266 4.581356 -4.0224595 3.404484 20.736343 7.5910025 8.052871 -12.040468 -17.034311 1.9982897 -8.715413 -3.3289502 6.41656 -8.522293 29.268703 12.833279 -14.725177 -7.9333787 4.496282 11.316122 9.22007 -1.9128618 -3.5249102 -2.0160964 10.916351 11.576877 -3.9459457 5.670832 -2.9070902 0.14888278 -16.175083 -3.5188422 3.5795474 -7.824358 -6.63695 1.3410715 1.9241011 1.9311683 7.117168 6.021899 3.3425586 3.9778142 -3.980939 3.1917498 7.6001434 -3.8472562 0.22946393 2.5404704 3.8478081 -9.71766 7.086229 14.652533 5.09348 1.418877 0.5693121 -3.102819 4.657073 8.622533 0.77172744 5.076762 -6.659911 -5.420181 0.67828894 6.760402 1.5757687 4.8118105 -1.2959666 -3.7156868 1.5486984 -10.416938 -3.6362498 6.0817566 -8.7934475 -10.057196 -1.697475 -2.723031 5.203503 -3.8865998 8.792664 9.26768 5.4919014 -1.6795046 -5.1853466 3.5714924 3.2480538 -0.6818274 -7.186563 -10.773352 -4.2231035 -7.544035 -8.100335 0.76981723 4.4141474 -2.2117567 4.6102557 -1.909944 -1.7590938 -6.4347153 5.390008 7.6169786 -2.3019094 6.318089 1.1425402 5.8145843 3.9157348 -14.702015 1.2143496 -0.7003646 -7.181447 -9.317687 -6.912669 2.7458446 -7.7832894 -0.9091418 4.194238 3.333236 7.9809566 3.1275096 5.0264673 -5.518471 0.7938931 12.434055 17.585323 1.9944767 4.4553885 2.8862867 4.0955234 -0.6030962 -13.629195 -10.654714 -4.442523 9.09536 9.610931 -16.003506 -3.7100446 -2.9490128 16.763412 3.694596 0.51344496 -6.16811 21.292791 -2.3569727 0.17970043 -17.464293 3.1720998 -5.423422 6.959717 9.770896	Premithramycin A2' is a tetracenomycin that is an intermediate in the biosynthesis of the antitumour drug mithramycin by Streptomyces argillaceus. It has a role as a bacterial metabolite. It is an aromatic ketone, a cyclic ketone, an enol, an enone, an ether, a polyphenol, a tetracenomycin and a disaccharide derivative.
5319802	-1.2459451 9.531858 -1.55625 -3.5038824 -2.4350238 -19.554296 -3.5723703 2.362771 10.027968 2.8985116 5.831878 -10.240359 -4.8891997 16.335104 8.06982 -1.885841 9.80795 -2.8968172 -27.70899 10.410921 -5.2924876 -15.939301 -6.027054 -8.828043 -6.350078 -0.14028445 0.0892687 14.294581 -0.97541064 -7.292547 1.9338044 -1.2631615 5.8200903 10.108372 14.069395 4.0390177 -3.6158452 8.518364 1.7565478 -2.6553862 -8.735374 5.1543336 -0.9866965 -8.606801 0.19933349 -3.3519945 7.10853 0.3942122 0.75253147 19.260204 11.774295 -3.883063 8.707711 6.9267564 8.577598 2.6795166 -7.6855597 1.5382205 -5.127115 -1.3197465 -0.52243364 -6.1794868 -3.775775 6.413952 -7.1711426 -1.1353818 4.9490685 6.881078 -2.7116268 -0.14335652 3.8683767 3.250952 -7.4008718 3.2190776 -0.6597076 -9.344972 -19.656826 18.65014 10.332767 11.302362 -6.670126 -10.002034 -2.6465745 3.995349 3.2867217 -2.8771613 5.359053 -2.4197958 14.776197 -8.190122 -2.9179268 -6.371121 -2.2080646 2.1871858 -1.6865938 -1.204812 9.323795 1.7050794 -3.4308057 -2.8367448 5.222233 -9.247043 -16.94975 -3.0838122 13.131404 3.6598506 -1.7213912 -4.915175 2.28901 2.7684777 -8.351809 1.0894091 0.12593853 -2.2287564 18.314114 -9.420745 -1.8565516 2.3112879 11.100676 11.417563 10.751119 1.4479277 -12.742723 -6.2277503 12.315772 -21.391584 17.193348 10.554027 -11.564298 8.011032 2.6772323 2.8937335 -17.239899 9.262918 25.86024 9.67994 3.797567 -4.6073947 13.6273365 19.613407 -9.144743 -2.419104 -3.0259914 6.65394 22.281355 -11.923885 -8.736096 11.260178 -14.090993 2.3482976 14.600133 -0.37802702 -21.349483 5.0590444 -1.6873327 5.9735217 18.962387 7.9980187 11.641105 -11.658245 -15.512563 1.9082968 -9.029094 -2.9070907 9.358888 -5.4886518 28.965431 10.68926 -10.306621 -5.471453 5.7372956 9.278503 11.021378 -3.571009 -1.3399684 -1.4596454 12.6245165 9.784337 -5.542001 3.783438 -3.3705099 -0.21263726 -16.236786 -3.699623 3.3351665 -4.3326817 -3.9155688 -0.5534141 0.65517926 -0.8131603 8.400286 5.106628 4.3229594 4.1670804 -5.678069 2.373269 5.5606785 -2.397428 0.35878357 0.69202024 1.2210038 -8.975706 6.0492134 13.05065 3.9143484 1.3883369 -2.5959177 -3.2368147 5.011477 7.0587926 1.3060732 5.756755 -4.6745343 -1.6423604 0.57098234 6.8302917 -0.12766781 2.9941907 3.49127 -6.4205136 0.31583565 -8.730952 -6.071249 5.573251 -8.551688 -8.046015 0.8071861 -1.103981 5.5115824 -4.3259144 5.542295 11.034202 5.5292 -2.1473055 -3.9360547 1.6172878 6.4564533 0.14035732 -6.9680486 -7.4385524 -3.4277654 -8.027757 -6.784902 0.28752416 6.9675045 -2.6612735 5.905401 -4.420111 -4.3345985 -2.1518898 4.639199 7.6856494 -1.3940395 2.9237065 1.4215819 5.273995 3.2563186 -14.998979 -2.318137 -2.906723 -5.3676963 -10.0718 -4.0677695 2.9224117 -5.1556554 -2.3217723 5.0530143 4.442039 5.8052835 3.0375035 3.4611332 -1.4198314 1.8116393 11.646183 19.563961 7.1154404 3.4985714 -1.463711 5.643544 2.3239493 -9.0988655 -10.3658695 -4.466698 7.3919044 11.899213 -11.979798 -2.05331 -4.9227123 15.488106 3.6147816 2.8906498 -2.76258 20.457043 -3.7954721 5.04473 -17.12555 2.1738048 -5.018541 6.368978 8.304803	1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone, a disaccharide derivative and an acetate ester. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.
71627157	12.209785 27.781288 8.167106 -13.683631 4.722877 -28.07081 -11.643441 15.923723 -7.4985595 21.789091 32.49426 -19.568329 3.8096907 9.255581 8.143366 -14.257684 10.632284 7.558057 -42.164284 13.58362 -20.560904 -17.517256 -16.352728 -25.477509 -22.47392 14.507552 5.9196525 29.220835 -13.2271385 -20.4234 -0.68399334 -9.256241 -2.9478686 18.723585 34.475372 16.284918 3.4000874 29.34202 -0.52927196 11.432088 -10.183541 -13.467465 -6.4742885 -9.35383 -26.040358 4.6412234 7.789579 1.5663567 -7.8896313 11.753911 32.170788 6.1828694 22.409649 16.972164 21.201038 -12.977305 0.46985814 -0.85442126 -8.435505 -16.411623 6.168753 -22.774124 6.5087633 26.740358 2.1966364 0.3192263 9.506805 1.2228289 10.565961 -11.723959 5.474106 3.1985667 -22.288559 8.936817 -2.6444979 7.107254 -20.578743 17.058521 11.210341 7.9880276 -12.354272 -8.871686 2.3686721 20.407862 5.285059 -2.506935 10.48847 7.1442904 27.489773 -19.123592 -0.9344029 3.5238223 16.798779 -1.7178447 -10.906225 -1.2858485 13.384749 -0.054394 7.9280577 9.588964 14.564358 10.265542 -16.178236 -1.6953282 -13.105538 4.485429 0.89792717 -0.6447433 14.326693 29.877272 -23.418896 -2.164749 -24.619537 -8.578505 13.850434 3.7474618 -12.977528 9.078663 21.837725 23.049242 36.47917 -2.67022 -19.355673 0.9837974 23.773788 -45.786324 38.118412 31.42532 -7.6823997 33.29656 24.202513 -11.04882 -21.054605 20.188677 32.947758 -3.7453494 13.529404 -0.66211504 37.501842 19.472208 -3.7847283 -6.0410395 8.681065 20.964941 35.878338 -38.944317 -8.710623 37.873146 -30.739882 0.5438906 13.494202 -1.2136159 -33.084843 3.7868674 -9.191594 6.9125533 15.872041 29.841877 38.217785 -13.79167 -24.445316 10.1161175 -21.33272 -16.203953 21.585962 -8.948868 26.564732 24.289448 -21.08819 5.989461 6.690879 19.701502 9.405351 -2.6900485 1.8777641 -3.7974608 36.072807 11.601967 -7.515701 -11.284811 1.5801867 3.831544 -10.977282 -3.9535048 20.190067 2.719307 -7.3310876 -5.3303766 9.113601 8.346131 15.342217 24.728706 2.7413332 -4.69526 -4.016727 11.631783 9.367673 1.7349914 4.752391 2.223134 -8.778374 -8.267964 13.401318 15.662744 7.879043 -3.3703191 3.578326 -9.656552 16.042398 8.610065 -3.2141297 6.22115 10.129013 -8.470917 3.6170778 5.573719 -1.7202142 -1.7689081 19.527096 -5.899769 -7.439291 3.8363717 -16.201412 10.235088 -35.761703 -3.6848938 -14.006512 -4.134114 -5.1185555 5.044139 4.6680474 14.547101 -6.48135 -13.26046 5.2648845 2.3893206 30.601091 -8.226342 -11.33549 -11.397986 4.124666 -2.5987694 1.2468963 -10.131069 11.383403 6.068013 0.7148882 -5.4060163 -7.9290648 15.614035 24.03299 9.425139 4.5087867 1.997984 3.459288 0.9843732 16.214125 -21.754343 -16.889397 -11.915814 5.0310855 -13.045014 -7.642827 -8.764135 9.875441 -2.1400797 13.677002 -2.0640335 20.403482 -8.771098 -7.430159 3.6340876 13.209347 2.045175 17.562887 21.254524 -1.4013574 -10.350098 11.56883 -3.0144868 -5.7704353 0.84537715 -13.999988 3.297781 22.010263 2.7886565 1.479042 -13.748642 15.4712 5.209343 21.013714 3.1032574 19.60944 -6.6055574 10.302396 -16.462744 0.5278659 10.229551 6.039273 9.01035	(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA.
72551569	9.854805 22.501873 7.578088 -12.576664 7.758237 -26.541245 -6.157938 19.392523 0.79330975 16.275873 20.541492 -19.076273 -0.934127 5.5972724 4.8498874 -13.292931 4.2792673 3.5155315 -36.633488 11.338123 -24.53998 -20.41669 -17.40665 -25.011595 -18.747139 12.58815 5.05355 23.457682 -12.187915 -18.667334 -0.27933106 -6.18631 0.3828574 19.123281 24.574343 12.653823 0.69927156 27.748482 -2.65283 10.026988 -14.561059 -7.3516107 -4.524691 -9.028278 -23.905224 2.1242428 6.475207 1.8999233 -4.651972 11.940829 26.920378 2.2992172 18.08492 13.596841 21.008127 -11.260532 4.2961016 -2.2236667 -8.443493 -14.607598 5.25702 -19.864918 9.895955 21.749487 2.1258512 -0.27105004 7.7766404 -0.06451172 7.475452 -0.89302665 1.0598571 5.78893 -22.347588 11.342514 -3.7985241 3.8474846 -18.560852 11.820803 7.966373 6.8303614 -13.760696 -11.307275 -0.26291186 12.678842 4.095988 -3.8021176 15.063147 10.280335 24.43185 -12.519235 -2.3124695 3.6288507 10.64475 1.1417835 -7.6231956 0.06281933 14.766597 -1.7172164 9.073565 8.537557 13.486925 11.8994665 -14.25573 -2.7018998 -8.641854 0.7431652 0.99516636 -0.18920551 10.643402 27.499638 -22.130774 -1.3467393 -18.59747 -3.8104887 15.827598 -0.2405904 -5.1042767 3.5889983 18.629786 19.453909 27.964401 -0.3139346 -27.623718 -0.79169005 14.491616 -33.785553 32.88693 24.50965 -3.1206007 24.965187 21.411495 -5.703036 -19.760672 20.46452 28.68282 -1.6695757 10.570123 1.3950928 35.254345 14.247664 -5.813573 -5.782536 4.3849263 19.930052 33.73282 -32.880714 -7.014001 32.91852 -27.684072 3.2258244 15.713858 0.83032894 -27.863014 3.8171828 -8.602399 7.1698227 20.985903 27.25386 32.097305 -10.736058 -20.28865 5.2364273 -23.089302 -16.150621 15.14148 -11.03172 29.656912 17.914902 -21.046352 4.488086 9.193221 18.759026 9.965839 -6.1996093 -0.30350432 -6.7430463 32.440117 13.10148 -7.583443 -15.437984 2.433421 0.85108113 -10.379524 -2.5812435 16.641941 3.8343482 -5.099664 -2.6482902 8.456308 6.549842 15.370871 22.663906 -0.4521557 -3.3825545 -7.3742433 6.5043964 3.9398038 1.0337383 0.98149896 -0.30472052 -13.015241 -10.963882 13.336452 18.76004 4.8391356 -1.8797898 3.1931143 -3.7262735 14.290513 13.2829075 -0.4549768 2.9309278 4.0203514 -3.4052033 -0.9662313 8.614 -8.204224 4.985914 19.001749 -3.9414701 -5.1158843 -2.6366432 -11.795565 10.503485 -30.146452 -8.57504 -8.306474 -0.13486245 -3.70443 3.7563787 -0.84099984 14.569449 -8.46783 -10.179704 3.624074 1.3645791 26.445833 -5.367542 -5.4444 -5.3056407 6.383197 -2.2759657 1.4407089 -9.455698 15.873823 2.6997542 3.641808 -7.636635 -6.8640156 5.862053 18.851393 7.2978816 5.287371 2.4299166 -1.6907262 5.208395 10.655026 -23.947298 -10.007531 -6.879025 0.9355449 -12.232004 -3.365766 -6.7334704 11.054496 -2.972439 6.8628144 -0.942478 16.09438 -8.510492 -3.5010202 3.1458547 13.743516 0.97616243 22.594584 13.421464 -3.1221185 -15.754915 6.3770056 -0.36608714 -2.1381147 -6.517545 -11.329042 -0.64307153 20.159716 -4.604674 0.5833055 -8.945793 12.346379 -0.34263536 21.63952 2.7938051 18.661016 -7.4656234 6.5835915 -21.894209 0.60504204 9.489251 8.116873 11.150603	(3R,13Z)-3-hydroxyicosenoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z)-3-hydroxyicosenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,13Z)-3-hydroxyicosenoyl-CoA.
5289105	0.4273757 0.80436 1.6602367 -1.8738916 -3.0189629 -3.464135 0.44657284 0.9286939 -0.65256137 2.8360476 3.4416025 -0.64356565 0.31401652 0.6003231 -0.33678266 -2.2308593 2.0148683 -0.2653837 -5.2890067 0.9956943 -4.098027 -3.8352356 -1.4572349 -3.7752814 -3.5434806 0.25953105 2.7573664 3.3071916 -1.7560104 -1.5827444 -0.2915221 -1.2890222 0.6964147 4.6764226 2.5583904 3.017562 1.7355227 1.7742988 -1.0445188 3.6568162 -2.102215 -1.0160322 -0.030727135 -1.809791 -1.7740407 1.0835023 2.069359 0.13173604 -1.4495881 2.2959154 3.7700596 1.1400073 2.0746722 1.0299072 2.7812476 2.9122145 2.0913599 0.77783316 -0.62123287 -1.9860764 2.1768634 -2.1752405 1.9501975 2.8016515 -0.09929119 -0.9274579 2.746562 -0.06428617 0.8739689 -0.029987216 0.21543506 3.183115 -3.773395 1.3933629 -0.81041634 0.3053025 -2.2209826 -0.5251159 0.86738443 0.44742203 -1.4827251 -1.3299372 -0.042570807 0.8907912 1.7709389 -1.8846227 1.5121154 2.800505 2.1461208 0.7887731 -0.9709615 -1.3560123 0.25938082 1.4395401 -0.7471844 1.9935734 2.074866 1.8983284 0.20041297 1.2470998 2.3801138 0.61275077 -0.08617398 -1.3156939 -1.0436487 -0.34754056 -2.5813415 2.01092 1.4892702 3.4688745 -3.2325895 -2.5849588 -2.4572737 -1.9307193 0.9541639 -0.26238236 -0.5111796 -0.46576554 0.9608504 2.1317625 2.0064332 -0.8950362 -1.8879902 -1.245472 -0.47831354 -3.1868699 2.980675 3.128408 -0.48849148 3.4332886 2.1152997 -0.68142056 -3.4022672 1.2765049 3.0035768 0.7469158 -0.025655165 0.9626687 5.6200953 1.0466894 -3.8162313 -1.5647131 2.099451 3.2219164 5.1726956 -5.6423507 -1.7379426 2.5295472 -2.3669105 1.0181681 0.38806006 -0.7249937 -4.019408 1.7317001 -0.42242625 0.8371574 2.083968 2.3800743 3.2669287 -0.9106149 -1.3310727 1.1713849 -1.636718 -2.9916291 -0.06728117 -0.36852664 3.8016033 2.104679 -2.849783 0.11411129 1.5413291 3.9640028 0.40918872 -0.7857989 0.5876069 -1.685557 5.412602 4.06338 -1.7763777 -1.81915 2.1290507 -1.7083803 -2.3113623 1.8064488 0.49049222 -1.1963129 -1.1975024 0.8284972 1.7548887 0.7621387 1.8653673 2.539501 1.1316674 -0.9770595 1.0465691 2.8817742 1.4045858 -0.6784239 0.37227294 -0.087899275 -1.2773814 -0.18452352 1.6585 2.138703 -1.6274602 0.23488483 0.40650222 -0.15671396 2.1909537 1.3116548 1.865415 0.9329632 -0.7577013 0.4038635 1.4231504 1.7660488 -2.678461 1.7235034 2.282336 1.3099306 0.9448128 -0.075855635 -0.77211565 2.0792878 -3.907637 -2.753059 -0.4038176 2.0846252 -0.18879522 0.34008044 0.54180336 2.8493602 -1.569094 -0.5172038 1.1170176 -0.46587056 1.8023893 -0.87600064 -0.120616525 -1.0360368 1.9320823 2.0692158 0.38641912 -1.7121975 2.3257143 0.789464 -0.06299932 0.51943564 -1.7273601 1.0744767 3.0308185 3.3486793 0.5516687 1.9228173 -1.5824159 -0.28195256 1.3264284 -2.6557517 0.9341751 1.2288523 -0.2436641 -0.7340707 -0.6584673 -1.2813449 0.13231435 -0.012875289 2.8092282 0.77661103 3.7932327 -2.335453 0.8657685 0.3370431 1.2520573 2.1230567 3.4155655 0.65125 -0.6657239 -0.09021337 -0.58505565 -0.12213069 -1.9356263 -0.23566401 -3.375543 -0.28364274 4.070162 -0.8223049 -1.5614743 -0.03575419 3.1771777 1.4486544 4.62416 0.1901139 5.337627 -1.8122975 -1.3834131 -5.001573 -1.0197147 2.8943868 3.54732 0.45771408	(R)-pantoate is a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-pantoic acid.
86289393	-1.4037343 9.190261 1.5910237 -4.7840667 -1.0100812 -18.746151 -7.4922113 4.704601 3.9342859 3.5559425 7.502112 -11.133334 -3.8862586 11.930267 6.280567 -4.489488 6.353634 -2.6069305 -22.156353 9.609099 -8.020233 -12.097127 -5.3744345 -10.400189 -4.4371405 1.0980847 -0.21128151 11.098517 -2.983044 -8.37875 -0.9332341 -1.9305294 5.899263 7.166624 8.764043 4.9381757 -1.927646 8.999522 2.218196 2.2178874 -6.992775 4.4129663 -1.4216754 -7.2968316 1.0258857 -2.8996923 7.2273207 -2.3915393 -1.0541356 12.639227 12.5045805 -1.5660039 7.989978 6.463228 6.513574 0.9221914 -5.3565464 -4.227305 -6.666714 -0.38573903 -0.22696145 -4.8855667 -4.8737984 3.0634584 -3.4979663 1.9235922 3.6300464 3.3644266 0.83628577 1.0263101 3.315493 2.1325448 -5.846637 3.3926356 -3.9634535 -6.351037 -15.578666 14.680362 6.8443613 9.905988 -2.5495243 -10.605456 -2.03208 0.9327149 3.6472113 -1.4255406 1.7363319 1.6809034 11.897604 -6.6589227 -3.423011 -6.3770914 -0.65647113 1.7663087 1.1273428 -1.5453112 7.3885884 -0.31789875 -3.338686 -0.89015603 1.199104 -8.095499 -12.7118025 -3.6091723 6.192213 2.8533325 0.9527262 -8.26592 3.3506694 3.8245132 -6.484588 0.003925398 -4.062983 -2.0671608 13.995185 -6.488375 0.68623495 0.9963256 7.980884 9.821055 10.427893 -1.650203 -9.559001 -5.019701 10.029873 -17.048656 13.327762 10.768766 -7.3849845 5.3789787 5.285815 2.0430799 -11.809192 8.95146 19.76738 9.0902405 1.0883203 -6.034037 10.189918 13.580032 -5.885437 -1.905957 -2.420867 7.447781 20.957123 -11.774536 -3.948071 7.668423 -9.529888 2.2579207 14.059688 -1.6376774 -18.21682 1.8975186 -3.543587 4.8119097 14.2739 5.077188 10.50061 -10.534324 -12.994611 1.7466255 -5.7716727 -4.9889364 12.663576 -6.751652 22.822502 8.994453 -9.222458 -2.0343087 4.632373 6.1091027 10.009034 -3.2019446 1.2191247 -1.993447 11.008026 6.937924 -4.8242526 0.5914493 2.7386744 -0.3378213 -14.165022 -3.2527542 3.7372298 -3.1180592 -6.401752 1.7134854 -0.26340196 0.30189937 9.486665 1.7690634 2.6557353 3.760217 -7.5848317 -0.44160002 6.2272086 0.26438397 -1.6326889 -1.4184842 -2.5138822 -9.637378 3.4670858 10.0743475 1.7701441 0.67787975 -1.7464206 -0.42060405 5.6315145 7.294928 -2.8363576 4.770132 -1.6024547 -1.8786427 4.7238717 4.806158 -3.8915982 2.4803553 2.485195 -5.1021724 1.542767 -8.654777 -9.098152 1.9275317 -9.349681 -3.8874123 6.062164 -1.7083484 3.392715 -4.769147 3.502483 11.443672 3.0030088 -3.9902062 -4.675253 -0.5302639 4.5694385 -0.65654933 -4.657478 -3.9862149 0.4475718 -7.4889193 -6.6679697 -0.24789263 4.887989 -3.623495 6.05318 -1.5486245 -5.345634 0.30712444 4.168873 6.649534 1.5538952 0.48886785 -1.9384851 3.5327709 4.4990983 -11.613959 -0.59157556 -7.5596128 -3.100129 -9.2152815 -2.803019 4.8339944 -6.901928 -0.9807602 -1.0053236 2.0905535 3.1332958 3.5064647 2.9751415 -1.5319762 4.1656666 12.474754 18.396643 4.41981 4.3905506 0.5288333 3.5070438 1.1423494 -9.41279 -9.672258 -5.963697 6.821413 9.130566 -7.9284887 2.8415313 -4.23205 12.659375 2.5308099 5.5915747 0.59512293 16.622581 -3.749133 5.6021857 -11.229063 1.1095736 -2.129094 6.1262646 9.469565	Biochanin A 7-O-beta-D-glucoside 6''-O-malonate(2-) is a flavonoid oxoanion that is a dianionic form of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a flavonoid oxoanion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a biochanin A 7-O-beta-D-glucoside 6''-O-malonate.
107815	0.38895303 1.2606219 -0.37099287 0.12771177 -2.2606182 -0.41675508 0.55198616 0.6448192 -0.2358309 1.2708367 1.8438892 -0.85674363 0.9431803 0.2676525 0.37763765 -1.7042782 -0.08150032 -0.6003678 -1.9647735 1.0828824 -1.7289141 -0.8827156 -1.9633114 0.06759356 -1.902992 0.34149194 -0.7422869 0.3342937 -0.48339704 -1.5451577 -1.4812376 -0.530277 0.6623791 1.6124053 1.3824246 0.2641419 -0.01745149 0.0006554127 1.6219958 0.92228436 -0.9541423 -0.89498365 0.41772413 -0.1890593 -0.6894821 0.86576885 1.3489676 -1.0920401 -2.3496027 -1.4027553 2.1617181 -0.43437862 0.8008798 1.1950574 1.4034104 1.5048658 -0.37659997 -0.3287387 -0.6891244 0.059225515 1.1342012 -0.26814657 -0.42709 0.37338084 -1.04102 1.1100497 0.95163673 0.4679434 -0.061952762 0.09792364 0.48041856 0.4361555 -1.3825938 -0.5225415 -0.37605792 -0.5235226 -0.42767113 -0.07543418 0.60838413 1.0270067 -0.48104784 -1.2850438 -0.15723234 1.1332135 -0.32134503 -0.7445048 0.36753023 0.55273974 0.86368895 0.2253789 -0.214474 -0.45439848 -0.25312304 -0.100526504 -1.0099727 0.57036144 2.1140223 -0.8784783 -0.640902 -0.017101172 1.1397129 -0.3400848 -1.1494515 0.07614161 0.0019845236 -0.4259407 0.42509592 0.26652494 0.13387653 1.3109245 -1.0003203 0.45331168 0.26554912 0.041387573 -0.03839311 1.4162256 -0.6103884 -1.6250881 1.0319899 0.47930026 0.19955274 -0.91788733 -1.6986945 -0.48642555 -0.5737847 -0.51646656 1.0965554 0.62863874 0.36382264 0.56869847 0.50163466 -0.5170319 -1.1162187 -0.07432641 1.1037731 -0.20106885 1.922677 -0.37961605 1.5939252 0.047187388 0.42706668 0.7970725 0.7336089 0.9480785 1.524327 -0.7134893 -1.3839909 1.7321395 0.36158818 -0.6644803 0.25243187 -0.22609118 -1.2158711 -0.5200779 0.21413648 0.3930709 1.0895776 0.5076647 -0.10600745 0.18127716 0.3216753 0.688212 -1.1428932 0.9299142 0.33556244 -1.9640507 1.9247577 0.9237016 -1.432296 0.25265938 0.31839168 0.110772744 0.3209827 -0.24831112 0.65682316 -0.29407874 1.4403374 0.6041822 0.97064275 -0.07710771 -0.5585147 0.4517703 -0.81930506 -0.5182476 -0.5619186 0.418406 -1.5706129 0.9467761 1.056425 -0.18817307 1.7605516 1.9591343 0.6841894 -0.28113252 -0.10609872 0.8522705 1.5489577 -0.38730913 0.71173084 -0.25373963 -0.8951922 -0.6163422 1.5712335 1.805857 -0.12559403 0.06703972 0.27020133 -0.4073894 0.8981894 1.1807157 -0.30481407 1.3139782 0.6281236 0.42552722 1.5974964 -0.3967863 -0.89271486 0.86533356 0.8614764 1.5356154 1.017645 -1.8461568 -0.10073988 1.0312917 -1.5087355 -1.1163236 0.44490057 -1.2054842 0.039334 -0.11491704 0.16867462 1.503005 0.69716114 0.4468704 1.044733 0.03334701 -0.30704826 0.15196991 0.52527356 -0.32821143 0.41301715 -1.2951629 -1.2957042 0.4249018 -0.72562325 -0.76363814 1.0210553 0.40187588 -1.4719349 -0.42495602 0.6012274 0.20538929 1.3984047 1.5146028 0.4772901 0.62862486 -0.17822854 -0.5940659 0.33810413 -0.4594671 0.14601836 0.22550415 -0.80481654 0.5235292 0.19136153 -1.0708728 0.40173644 0.2431904 1.6946064 -0.11403769 -0.18331456 1.1962181 0.61248267 0.83338094 0.9146006 -0.62041515 1.4231458 0.89545953 0.073366195 -0.48618534 0.21063748 -0.88297 -1.5537132 0.25593972 2.3939154 -1.0849127 -1.1578127 0.5555185 0.29504606 1.1072807 2.1525624 -0.6355209 0.98312145 -1.0081977 0.76132125 -0.31747478 -0.27764216 1.0126292 0.9658489 -0.73744476	Hydrogenchromate is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in chromic acid. It is a chromium oxoanion and a monovalent inorganic anion. It is a conjugate base of a chromic acid. It is a conjugate acid of a chromate(2-).
85689	1.7810336 2.1341121 -2.030241 -0.30690193 -1.804905 -0.15220767 -1.8661225 0.6232757 0.18869218 1.5967313 1.6748272 -2.3100955 -0.85872376 4.035961 -1.124958 0.025039643 3.528685 0.48471302 -2.9279957 1.9579604 -1.7531469 -2.3333795 -4.6793985 -0.64080656 -2.5017543 0.6329479 0.85038275 5.6752667 0.8880672 -1.7196324 2.0455604 -0.80535704 0.9727636 2.6589236 4.477031 -0.77131456 -0.075089514 0.64416933 -1.0435896 -0.2787721 -3.33956 1.2275164 3.746791 0.09777108 -0.06990597 -1.9673023 1.805218 -0.90497863 -1.4517194 1.8085724 2.9140444 -0.23089941 0.8865834 0.64230776 0.052682508 2.0862062 -0.77367485 1.5396559 -0.6302465 0.539942 1.4622484 -1.228874 -1.9359018 2.317206 -0.18419242 0.42328522 2.1138976 2.4737294 1.5939338 -0.95270526 -1.2615412 0.4561356 0.26183257 -0.5322572 1.6649178 -2.7416677 -2.202955 6.0995054 2.514493 2.7425678 -1.8399234 -2.39955 0.66854274 3.3838673 1.3755335 -3.1291785 1.4136794 -2.4899764 6.201718 -3.17336 0.42137304 -1.3703272 -1.0776491 1.2052667 -3.358327 2.0134757 -0.32021517 0.11023881 -1.557835 -0.61293626 0.25020546 -3.8033178 -5.0804005 0.08087464 3.7735333 1.2894009 -2.1788526 -2.2492294 -2.0774667 2.470547 -1.9778258 -0.36123902 1.5729214 -0.48033857 3.7634475 -2.6646397 0.24751021 0.20145169 3.1772053 3.2391808 -0.0051989257 0.13898964 -2.7931254 -1.8756852 3.8703182 -4.0835137 5.0339413 1.0769098 -1.0215403 2.4886878 1.8790143 1.097785 -5.254323 2.5971057 5.135744 1.6408747 3.8324866 0.70448405 1.5611211 3.418922 0.06671244 -0.92875457 -0.04962346 2.6380289 1.0767758 0.582507 -2.2750762 3.5827308 -1.6707058 -1.2173579 -0.15315571 -0.029686436 -3.8523777 0.68117005 0.8424585 -1.8650744 3.413072 -0.35514253 1.2762216 -2.0375652 -3.0728052 0.7951752 -4.5079265 -1.7899256 -1.920746 -2.5685441 5.2818184 2.470152 -2.159009 -2.949572 -1.963015 0.7993976 3.1798964 -1.0064312 -2.2610426 -1.5950419 -0.3614375 2.59555 -1.1531069 2.5803478 -0.20224592 1.2066017 -3.7569375 -0.5145416 0.9784559 -1.1092802 0.7663635 0.058492094 0.4960829 0.25541502 2.2702918 1.4259816 2.6835933 -0.4668744 -0.95229626 1.3295202 1.9888533 -0.2505598 0.74585533 2.3642406 0.61082494 -1.9592805 0.8809767 3.6045828 2.1232364 2.2525942 0.9011013 -0.98706913 -0.24171294 2.4305854 1.6417174 -0.8527022 0.43034762 -0.87137914 1.4046767 1.5074595 0.31941694 -2.4184113 -1.6882921 0.5110211 2.4639761 -3.7319221 -2.4482567 -0.5574133 -0.32688674 -2.7033803 -0.26705846 -2.5127418 -0.94214237 0.2963124 -1.2340765 -0.9037117 3.4942853 1.379131 -0.68017775 1.1124194 0.0014711767 0.75738233 0.04850714 -1.9314691 -3.177025 -4.2047653 -4.051393 1.0002613 -1.524836 -0.5270191 1.9783947 1.4963566 -2.4577284 -2.4682627 2.9650674 2.405804 0.49799734 2.078766 -1.6242963 2.7704475 2.5483084 -2.8765574 -0.73401636 -1.3686296 -2.6952488 -0.1771383 -1.5935731 -0.046959385 -3.9036982 -1.7437241 -0.29734462 -0.6698629 2.7111998 2.689331 0.38075674 -2.199717 -0.60651577 2.6644073 3.8700552 -2.483806 -0.8860287 -0.6977922 -1.3328328 -2.66461 -5.748992 -3.3502278 -1.2369521 2.4009042 1.3437364 -4.0609055 -3.5663958 -1.5439022 3.8389308 1.6038206 -1.0626588 -0.91365266 4.2559247 0.340429 0.35528088 -4.070391 2.0932524 -2.080992 -2.10005 4.098809	Hexahydrophthalic anhydride is a cyclic dicarboxylic anhydride that is the cyclic anhydride of hexahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.
446862	0.0019162297 6.8046527 -1.2354736 -3.4748144 0.107093036 -5.398782 -1.1469223 5.117474 0.8567259 1.8631282 5.369492 -6.4867654 1.3965632 7.132305 2.0481331 -1.9293858 3.0954726 -0.279374 -11.09277 5.107456 -5.9429283 -5.813428 -3.9062068 -5.6736665 -4.377552 0.72299314 1.6651025 7.417287 -3.5284972 -3.1690943 0.3829694 0.08319402 3.3428354 5.233728 4.221451 5.2689247 2.4187222 4.293942 -0.9283083 0.3070775 -2.8702745 1.0328007 -1.7250041 -5.2163725 -6.0735865 -0.78583056 5.788359 -2.0562143 0.58287984 3.7979794 5.4144034 -0.5558985 3.0870893 4.45514 4.168922 -0.8042377 -0.6897482 -1.8232436 -4.291984 -3.839814 -0.9535245 -4.5343027 4.0858235 6.2711415 -2.4687562 1.288848 1.1473603 2.3138716 1.7289939 2.54127 0.5666133 2.9763124 -6.8038163 -0.18158683 -1.8477027 0.09561455 -6.002171 4.5285296 3.9552884 5.537143 -1.6528249 -3.0502427 -0.06517127 1.0579139 -0.9768066 -1.5676119 2.2471583 1.7797352 7.5044847 -2.3698075 -3.7863722 -1.6044412 2.028741 0.64691037 -0.9015614 2.7511675 3.8759964 0.23416004 -1.4425584 0.68876195 3.1555243 -1.3951874 -6.711457 -2.7469163 0.4272403 -2.0323975 0.27591592 -1.0153925 1.4127238 2.8583703 -4.2586274 -3.048059 -4.1570363 -1.652349 3.6608708 -3.323521 2.0844486 1.0130597 1.8617886 6.130063 4.4111853 0.8159409 -8.227671 -0.7948035 3.94675 -5.7877493 9.233027 4.767317 -1.6404511 4.557165 6.500237 2.1636808 -8.183361 5.073981 9.726713 1.0216806 1.4787548 -0.9731518 10.885496 5.8290873 -2.2784529 -1.0169957 -2.220371 4.9165998 7.9306746 -10.76156 -2.3014936 5.804721 -8.434263 2.22912 5.8684297 -0.93818516 -11.6628895 1.3544197 -2.2098505 1.7552874 7.7240124 5.6256375 5.227944 -5.795896 -5.2583375 1.01895 -6.101704 -4.253291 3.0564015 -5.6558695 10.5222225 3.7084343 -2.7514174 -1.0776868 0.2769745 2.5111806 6.6371617 -1.3577839 -1.1706041 -2.9990969 7.709977 3.8469179 -2.1442053 -2.3016405 3.2710505 -2.577301 -3.7250726 -1.1223189 6.2013392 0.01965766 -0.70973253 1.5041895 0.9165766 1.224294 6.345543 4.682611 1.6310285 -2.8070838 -2.211131 0.36225224 0.39949104 -2.066038 -1.6448945 -2.201767 -2.7327847 -4.8845296 4.2596054 4.858793 -0.93686223 1.8635352 1.4095981 0.007473469 6.1805134 4.8011475 0.47291717 3.1076257 1.0537088 1.0449108 1.2274821 1.6634834 -2.611616 4.6659975 4.586508 -0.923638 -1.7315464 -4.169694 -5.1048994 3.6229727 -6.7686486 -2.319592 1.8804054 -0.3642596 -0.9549431 -2.3303862 0.43899888 5.793099 -3.0278428 -1.7740822 -0.6588062 0.53014946 2.5255926 -1.2402425 0.16133797 0.21475023 1.1939914 -1.2534297 -1.9441879 -1.6813228 4.4108224 -1.6567194 0.6189898 -0.78885496 -0.21955901 0.362634 2.9492188 2.8888445 1.9000977 0.6090117 -3.4963331 -0.44444 2.716804 -6.7087293 0.42784318 -1.3635914 -0.021158766 -4.34985 -2.7107968 1.9844681 -0.92748725 0.29152018 2.181789 0.38094288 0.608086 -0.4025372 1.0982167 1.5195436 3.4829705 1.6628075 8.266221 -0.5301545 0.88044965 -1.9914832 -0.10907614 -0.03976863 -2.5665925 -3.4450214 -4.018629 2.9378672 5.3381515 -5.0678906 2.8346105 -0.11153364 3.5967057 -1.823181 4.329916 -2.1011837 4.5953517 -3.9979184 -0.2613395 -4.556424 -1.674562 2.3340106 2.4221306 3.165386	N-(5'-phosphopyridoxyl)-D-alanine is a D-alanine derivative arising from reductive N-alkylation of D-alanine by pyridoxal-5-phosphate. It has a role as an epitope. It is a D-alanine derivative, a D-alpha-amino acid, a monohydroxypyridine and a phosphate monoester. It derives from a pyridoxal. It is a conjugate acid of a N-(5'-phosphonatopyridoxyl)-D-alaninate(2-). It is an enantiomer of a N-(5'-phosphopyridoxyl)-L-alanine.
53239786	-1.0470659 6.0199265 2.5602727 -4.14276 -4.704276 -9.701534 -1.8420645 -0.59608215 1.8806674 3.2666442 4.838539 -3.2573264 -2.898626 0.6711968 -0.295593 0.8219745 3.8612933 -3.2933314 -12.245156 5.885771 -3.920695 -10.61976 -5.8507576 -3.6321287 -3.1891198 1.2330258 3.121494 5.004142 -0.7248972 -6.5645666 2.6170833 -5.568074 -1.473367 5.9254026 7.671132 3.4399312 -3.5835109 6.94969 -0.6052989 2.0410037 -5.2774982 3.9936748 1.6214942 -2.0320807 -2.7575111 -0.20762603 -1.0500174 5.081348 -3.756034 9.353769 6.199465 -1.3845366 3.9573016 2.998534 5.286367 1.8477893 0.6178175 7.427951 -2.258549 -2.106024 4.1212325 -5.515448 3.0591815 8.965362 -4.050796 -0.27341238 5.7077107 1.5041015 0.092914335 -1.1067059 -0.37218523 2.8888454 -7.8385167 0.6482474 -0.26231575 -1.086132 -6.7802567 6.1785774 2.0760245 3.5898237 -7.139401 -4.398117 -1.9862682 4.823991 4.5707784 -4.9317107 4.3648252 2.1584382 9.3284025 -0.69181126 0.4206468 -0.8540815 -0.7846722 4.3225684 -1.1401277 5.1964064 3.8251483 0.8491718 -1.9630857 -1.5038204 5.723361 -2.0133715 -7.505967 -3.4263563 3.2807891 -0.8357779 -3.6648328 1.6254371 -1.3209234 5.956462 -3.8532605 -0.9354434 -1.9779528 -0.93284464 8.435881 -4.2669935 -3.384386 4.6287913 4.9374437 4.328581 1.8721889 2.3910882 -5.8989677 -1.3266387 5.4141803 -8.047278 7.6889 8.599291 -3.8729677 5.874798 2.1139092 5.0262628 -11.383716 9.225528 12.02077 -0.20082788 0.31655663 0.18644588 14.273275 6.111922 -3.18197 -1.4535471 -0.9526012 4.1751556 9.797482 -9.935422 -4.405812 8.234017 -4.1309342 0.5923839 -0.085811704 3.7945523 -8.719465 3.9450295 2.8309014 1.5833377 9.561054 7.030814 10.702291 -4.262674 -10.491691 -1.6220018 -5.9067616 -2.5022602 1.3987931 -1.5671177 13.865749 4.0763946 -8.360877 1.99107 3.5932887 7.1980586 4.348715 -0.761761 -3.6188624 0.59431314 12.511791 11.437417 -4.1813707 -3.8702545 -3.7072654 -1.4181223 -8.266392 4.067233 2.2189114 0.29564798 -1.0383831 0.14503579 3.1162174 1.5328989 5.229279 5.2203107 2.637383 -0.6103718 2.924247 3.3454194 6.328783 2.2451606 1.842712 1.2616459 -0.5159836 1.2750716 2.9054518 6.7341604 3.2130117 -0.48630136 2.4263859 -0.39991492 1.636946 3.9781284 3.5762472 -1.6916534 -1.4951934 -1.5424993 0.89261854 4.9305162 -3.2684085 -1.5049971 5.019793 0.05221977 0.49307427 2.0632255 -2.5167491 6.586485 -8.140916 -2.0600204 -4.0415416 5.3303957 -1.8637279 4.8671618 1.4530416 1.4836814 -0.8782982 -1.2981515 1.9130975 -0.76872426 3.4010742 0.5960348 -7.825777 -6.3048124 0.54019797 1.0714846 -0.6765953 -1.5930337 4.5558734 -1.4994426 -1.0694218 -1.3064417 -3.554797 0.06078776 5.4497147 1.5981364 -1.8507916 3.473395 1.5899161 0.49753657 1.9851995 -4.026664 -1.2332023 1.678695 -1.952878 -3.929693 -0.402021 -0.99678296 1.3059036 -0.9808283 3.4101346 1.6924639 6.954192 -3.9602504 2.2973354 -0.6666995 -1.677009 2.1467326 8.031442 7.273124 -2.7356324 -3.062877 2.1552494 2.2636518 -3.4276273 0.89119434 1.1927401 2.4391477 6.2325287 -3.5098324 -3.3453107 0.06743199 6.9328375 2.1666925 7.1463757 -5.866552 12.515964 -4.603951 -0.6721033 -12.143376 -2.1430638 -1.5938529 5.1776295 5.3294168	Ethyl N-acetylneuraminate is the carboxylic ester that is the ethyl ester of N-acetylneuraminic acid. It is an ethyl ester and a member of acetamides. It derives from a N-acetylneuraminic acid.
73685	-1.472085 5.758599 -3.873738 -3.0321255 0.13768312 -9.994437 -6.15752 3.5924304 -0.59855306 1.189534 7.942637 -8.127391 2.4608138 11.275423 7.9301076 -0.15632544 7.3673873 3.2902362 -12.800866 2.61306 -3.2668297 -7.3159165 0.14869672 -5.3771167 2.7495048 -1.6764818 -1.1350499 11.890512 -2.558726 -5.0574265 -0.5556062 -4.3926315 5.1531734 4.5641246 0.7475929 4.977849 2.5825381 1.9276253 1.2871242 -2.308163 -2.2089727 1.5549812 3.975845 -10.150855 1.1331992 -4.903758 9.445871 -5.148152 1.5937169 4.7834697 7.0476427 0.379902 5.287276 5.846856 -4.369833 3.6037679 -9.09817 -4.422952 -3.6219978 -1.6436472 -0.9991301 -2.2147682 -3.7172408 2.9816923 -0.7251044 -1.1069211 1.9440875 2.628682 -3.6388748 7.2508187 2.677056 -2.84967 0.7522089 1.5489559 -1.0402046 -5.61267 -6.272397 10.504361 11.186105 9.726244 4.1964264 -5.162727 0.44824052 0.8056952 -1.456804 -2.95929 0.05922419 -5.022959 10.694925 -2.5816107 -0.6498742 -8.793808 -2.0502415 -0.5351613 2.5779536 4.425523 0.96830916 1.7638818 -8.581452 -1.0654743 -1.9439712 -9.308448 -10.091856 -1.9320306 6.5809603 2.9458323 -0.8043558 -5.100857 2.8431737 -2.6348052 -4.7483926 -3.0513241 -1.905296 -2.1274996 9.417059 -3.4525952 2.2854335 -3.4144595 2.4140813 9.065785 2.8690693 0.0637359 -7.2509594 -2.109497 11.374498 -8.001763 5.8229914 5.439621 -3.2602174 3.008738 2.5051112 0.88857025 -10.752447 0.25699338 11.86571 7.5083942 -3.8872395 -5.4153357 2.630029 8.39195 -3.5531902 -2.2888272 -0.48805904 4.9661946 10.314149 -7.3349586 -3.9663103 0.8469779 -8.356753 -0.1145272 10.812401 -5.2188053 -18.643633 3.9956179 -2.5835168 1.4545871 5.586927 0.6430029 -2.606125 -7.734131 -0.4312848 1.3566532 -2.8003871 -4.8223658 6.7147975 -2.66399 16.036167 5.4662933 -4.961268 -8.782177 -1.9836497 1.7671814 8.780159 -3.3144429 1.4903454 -2.2101216 3.6119525 -0.012894131 -6.0890045 5.331776 5.596276 -3.5017126 -11.779541 -5.259012 4.4082146 -2.079338 -9.790914 5.2928276 -1.315644 2.0755842 7.9801126 -1.3684317 0.42829904 -0.6327313 -7.671454 -1.9647616 7.3007946 -4.1119843 -0.88303524 -1.5233585 2.893283 -13.241645 3.3322225 5.4863462 1.1771839 0.30697787 0.7772405 -4.6819644 8.439277 2.702663 -2.1681354 9.635247 0.267028 -1.9766506 4.2092113 -0.17299668 -2.156814 4.2669683 0.3898511 -4.052791 5.3199368 -12.387629 -5.791875 -1.4195275 -7.093391 -2.6446548 8.662435 -4.6814666 4.3015327 -4.671567 6.751691 10.978011 5.551729 -1.1336458 -3.659418 -0.1187263 -3.776594 1.0752333 -0.70091105 -5.3563485 -0.59416294 -8.642201 -9.057132 1.3232315 1.3366024 -3.349623 4.3933845 -0.09438571 -3.7999887 2.1185741 3.0674956 9.612475 3.718318 0.1660399 -4.0264826 -0.7152048 3.319535 -6.2858543 0.30676815 -6.8626704 -0.43044353 -6.221374 -5.593465 4.156235 -8.566075 -0.67702025 0.34215742 2.3805308 2.0300488 5.2499595 6.7952623 -3.705115 -0.11748925 14.797297 10.917048 -3.9637449 6.160985 9.934155 0.2579388 -1.5151646 -13.64469 -9.5200815 -7.460192 9.218345 6.9530663 -6.6476316 1.7429206 -0.93203104 8.985611 0.8352254 1.5393289 2.63287 10.20885 -1.8166689 2.0335596 -6.368088 5.0493035 -2.9171805 4.141995 5.2518234	Gallein is a xanthene dye that is fluoran carrying four hydroxy substituents at positions 3', 4', 5' and 6'. It has a role as a fluorochrome, a histological dye and a G-protein-coupled receptor antagonist. It is a gamma-lactone, a polyphenol, a xanthene dye, an oxaspiro compound, an organic heteropentacyclic compound and a member of 2-benzofurans. It derives from a fluoran.
91825567	-2.7589636 1.9320971 -2.69882 -2.6291056 1.3067124 -6.8246274 -4.3851914 2.938324 -1.5034015 2.0675733 5.6229463 -7.9853463 1.5538777 9.351903 5.1775336 0.20766075 4.237734 1.7573348 -9.801365 3.700863 -3.2423632 -5.5070405 -1.6805995 -6.339591 1.7199024 -0.25730062 -1.1912167 8.37244 -2.0869122 -2.036136 0.7804624 -2.8503942 3.948098 3.4758701 0.5952084 2.7406158 0.18899086 1.9981525 -0.87909615 -2.0510666 -3.3768344 1.5324056 1.9876506 -5.2326546 0.3197283 -4.277585 7.795354 -2.865271 0.43794054 7.297723 5.2584763 -0.9028765 2.872917 4.221412 -2.4716477 1.6219802 -6.648417 -3.0629148 -2.7053545 -0.48398322 -3.35602 -1.7640105 -2.7994864 2.3947082 -0.19478095 -1.8843129 2.0493193 1.5932953 -1.0853019 3.5676563 1.823572 -0.26826638 0.36082163 0.9063321 -0.95076686 -4.628035 -6.204041 9.5262375 7.5512176 5.6188083 1.7134309 -3.7072926 0.9164031 0.21212775 -0.15277556 -1.2601613 1.7047373 -3.508791 9.853255 -4.594992 -0.60117096 -4.9134326 -1.6592757 -0.9027112 -0.6448925 1.2126842 0.7435703 0.6666286 -5.6107955 -0.2827983 0.1565837 -6.27375 -8.366823 -2.566688 7.4183097 2.571378 -0.6110002 -4.3822765 1.6230507 1.0084941 -3.9888675 -2.8944366 -2.601057 -1.3053656 8.225005 -4.3474936 2.4446175 -1.5425262 2.7571378 6.3025913 2.4494646 0.74583215 -6.104891 -2.0814178 8.396522 -7.622461 4.4512925 6.765574 -2.365402 2.0245292 2.8113825 0.5349465 -7.355485 -0.69300455 8.952168 5.812793 -0.03562805 -2.9637918 3.9130416 5.9479094 -2.7366092 -1.0564677 -0.76355964 4.6071777 8.118977 -5.847979 -1.4108071 0.8101853 -7.4676824 0.9095044 7.384313 -3.2631168 -12.416299 1.9349328 -2.8447442 1.5850105 6.57926 0.5314689 -0.7396767 -6.6581 -2.8383656 -0.101198606 -2.4998481 -3.043933 6.5380583 -2.9396896 11.086084 3.6254413 -2.3893104 -5.9201756 -0.71530133 1.8546813 6.7763076 -2.4056184 0.7364666 -3.0428953 3.6685593 1.0821602 -5.188826 3.9644144 4.2149982 -1.3474374 -8.762998 -3.0548484 4.3544226 -1.4758185 -3.7037706 2.327122 -0.74757177 1.627515 5.5380096 -1.6340082 0.51798415 0.40118632 -6.6436462 -0.18811987 4.07752 -1.0850159 -0.7167438 -1.166814 0.88756776 -8.421501 2.2757986 3.648824 0.42904907 -0.81585884 -0.95267797 -2.7262316 3.7362313 1.9508207 -0.36462808 5.240551 1.4228133 -1.8194727 4.0685368 1.7743455 -1.5251265 2.1736007 -1.8179547 -3.3529036 3.283538 -8.591503 -6.2601542 -1.401902 -6.435738 -1.7773414 5.674059 -2.55832 -0.049888767 -5.0184984 3.1952567 7.003253 3.2746909 -1.6456541 -3.3114057 1.0613126 -2.2219334 1.6994962 -0.07712622 -2.6190255 -0.03878203 -6.3204675 -4.9939966 1.032483 1.7943918 -3.4272022 3.2231176 0.009208545 -3.137093 1.1944278 3.3750677 7.022486 1.6465993 1.7212306 -4.514416 -0.45468938 3.231877 -6.2687593 -0.21808292 -5.8111095 -0.71357703 -5.7121367 -5.6168976 2.8410208 -8.220619 -1.170907 -0.36447144 1.3413926 1.570267 4.752955 2.3064482 -3.2200186 -0.7748203 9.572196 9.619167 -3.4439151 3.539008 5.4221163 0.5109468 -0.73419154 -9.552724 -7.6262145 -5.2884097 6.8468075 5.6590023 -5.782873 1.8393725 -0.5775503 8.053894 1.4813044 0.6000861 -0.10007733 7.308798 -1.2044764 1.8997273 -5.669494 3.623118 -3.2143438 1.815966 4.8863907	3-deoxysappanone B is a homoisoflavonoid that is 2,3-dihydro-4H-1-benzopyran-4-one substituted by a hydroxy group at position 7 and a (3,4-dihydroxyphenyl)methyl group at position 3 respectively (the 3R-stereoiosmer). it has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid and a polyphenol.
124079388	1.3978599 6.6646557 3.777017 -9.641678 2.7374785 -13.927532 -1.4106084 7.596888 -0.92225957 5.1328707 4.4668603 -13.843253 -3.6351774 -1.3307452 -0.8558325 -6.057548 -0.81472933 3.4216683 -20.856112 3.3299196 -9.563992 -11.857559 -5.246361 -19.87009 -7.283197 12.261593 2.0502365 13.304113 -6.9571357 -8.284791 2.0394807 -7.023051 0.7705396 10.986222 15.421914 7.788865 -9.25445 22.793999 -3.6652846 9.91446 -8.180769 -11.365873 -1.2791126 -1.7529659 -14.5489025 -0.6149272 -4.034661 7.034086 -1.5107845 18.07379 11.44449 3.2249646 11.140594 6.329771 12.0390625 -8.8581505 0.90335655 1.9338062 1.1430129 -4.4398465 -2.0405197 -17.80036 1.9221976 17.731018 5.852034 -0.43800038 0.44983482 0.44267908 2.7209575 -5.95109 0.041898653 1.1045817 -8.552754 10.43819 -2.8002338 -2.4203799 -7.5037055 12.131247 0.4165135 3.165744 -12.850267 -6.1453776 -1.089065 8.763921 5.095224 -2.025794 8.963336 5.4906745 19.181845 -9.164678 2.203628 8.289882 7.4002433 -0.78856343 0.6935637 -3.8195233 4.852284 0.9944515 5.417115 9.534122 10.873267 6.019659 -12.011153 -2.1511118 -7.0883775 8.786658 1.5978931 3.5953271 6.1285563 13.184624 -9.129325 10.131973 -8.380429 -2.2351775 8.125826 -5.809714 -3.3841724 6.576323 10.970061 16.395609 18.440456 7.263009 -15.6215925 -1.8279772 5.5528693 -26.376036 14.9726515 16.353271 -4.590253 10.159007 15.242595 -8.616277 -9.066983 10.500761 17.142054 -1.865912 8.46078 2.9902067 23.648394 3.498869 -13.240076 2.9263747 2.120932 8.74825 22.86998 -22.656534 -10.573965 20.297873 -15.865042 3.3097925 9.020525 0.93246794 -12.173585 5.6215706 -7.9370804 8.383972 15.291841 17.62914 26.206781 -2.6170628 -19.540165 3.59767 -10.100459 -10.704909 12.426484 1.120451 18.691671 14.767815 -8.522066 9.784786 7.882638 15.444128 1.3257304 -1.3120401 -4.8205256 -1.4755857 22.638859 11.292819 -18.521238 -18.702427 -2.4710648 2.201333 -10.952099 1.5332278 10.496856 5.1899395 -1.4628241 -2.0824425 7.8017526 12.352214 6.8555355 18.841953 -3.944367 1.3470912 -1.546932 4.976452 1.1133779 10.351032 7.9611545 2.5350153 -9.602984 -1.2670757 7.714576 10.207572 4.9604974 -12.683263 -0.9664889 0.9974365 -0.22930966 4.12306 -3.8202584 -2.690146 2.7601433 -14.420308 -2.3718162 1.69748 -11.094441 -0.91329473 13.393547 -8.016337 -5.1612196 7.021423 -6.571677 9.467022 -25.335033 -1.2032262 -10.093072 1.8118623 -6.788076 12.123146 -0.003980905 3.513271 -6.9718423 -5.2430787 0.06554642 0.34360206 19.455381 1.1688445 -10.619103 -0.69066596 -3.2758977 -5.475712 3.6945014 -4.293417 8.923544 5.833602 2.9957018 -6.701375 -5.896388 8.640336 9.127057 -0.08685132 -4.0713043 5.8547726 4.0422654 0.08129858 8.068301 -16.35614 -11.974494 -3.8202853 -1.6760632 -10.675743 1.293266 -5.0897694 8.731945 -2.0216205 4.6701117 -7.852069 12.555621 -5.75998 -7.502473 -4.348302 2.055396 3.4368849 8.180806 21.33304 -5.755905 -8.947201 11.10972 -3.635002 -6.775238 -2.8608596 -3.2343872 -4.551625 15.289771 1.1888514 -1.572838 -1.7918661 13.885485 8.864766 11.5235615 1.714308 14.472994 -0.6173543 6.350575 -15.72982 7.607989 -2.2047384 9.3248415 8.902109	1-(alpha-D-mannosyl)-3-keto-(1,27R)-octacosanediol is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-mannosyl residue. It has a role as a marine metabolite. It is an alpha-D-mannoside, a ketone and a monosaccharide derivative.
10383273	0.015595916 4.55529 -3.6170347 -2.343094 -3.720693 -4.8012266 -3.4451933 1.2146275 0.046335697 3.9233692 5.4555855 -4.8799424 1.8907886 2.8133712 2.6070201 -2.7470124 4.269516 -1.2285218 -9.136257 3.0852478 -2.3470845 -4.46441 -3.3640006 -4.2799234 -2.9750757 0.5343549 -1.0814133 9.2953 -1.7213497 -6.443091 -0.86729735 -2.4957337 3.3142214 6.1789293 3.2638378 2.2729971 -0.29620367 4.195733 1.3363837 -0.26857394 -1.5729162 3.1583946 1.9362507 -7.638738 -2.0590074 -2.7645655 2.5294216 -1.9490659 -1.7190281 3.9114144 5.334995 -4.092767 3.781941 4.3106 2.7022269 2.0911748 -2.7152653 -3.428537 -3.705523 -2.097133 2.0587022 -2.0667 0.023354895 6.9094057 -3.8205647 1.3671539 1.7825242 1.4431672 0.12900989 1.2716597 0.48164433 4.4489913 -6.3586907 -0.6155567 -0.88303244 -1.3476044 -4.7858224 5.2904844 5.1254454 7.1839285 -0.8444005 -2.7435095 -1.6228471 4.4209704 1.1604881 -3.407938 1.8965131 -2.148406 7.6414394 -2.3425565 -1.5598887 -0.6714603 0.45527557 1.8260647 -0.9136291 2.6354809 2.2825541 -1.1627065 -2.7010756 -1.3879192 2.6841612 -4.7310286 -5.860575 -1.9696603 1.495613 1.8831093 1.8451705 -5.706272 -1.4898108 6.4416103 -1.007245 -0.91065663 -4.1222887 -2.152586 5.4983616 -2.3037457 4.1464233 1.7394967 1.3293396 6.548091 1.528713 -0.6741967 -2.55489 0.36524647 4.3856034 -8.443948 7.5011935 4.290905 0.83120954 6.051835 6.379309 -0.5598469 -9.1854515 5.5740147 7.734352 2.5032854 0.27149403 1.5719292 9.1221485 6.9946656 -2.7822263 -0.088447705 -1.6672759 2.1716192 5.748452 -10.228669 -5.1707597 5.358824 -5.893626 2.722987 1.7033744 -0.81143457 -9.716055 2.1776366 0.51286733 -0.30123764 6.680719 3.651902 4.47217 -6.0348377 -5.817455 -0.62364954 -3.8455396 -4.167571 1.5148126 -4.27203 10.143726 6.818174 -8.330387 0.24725783 0.559061 3.728077 2.878486 1.0476459 0.34181547 -4.0260167 5.141425 5.1306086 -3.9092715 -1.6377563 2.63154 0.02974506 -6.0439434 -1.3865051 3.6956785 0.13734621 -7.508618 4.402838 0.17952159 1.3063563 7.0559826 4.2664967 0.22350562 -1.7858405 -1.1484708 -0.5721056 6.5252666 -0.2520353 1.6073142 1.071989 -0.2576916 -4.6607738 2.7772603 5.3351245 1.0022953 0.5004223 2.1998832 -0.41924262 2.8054996 4.1156206 -2.6057425 4.721746 2.6661744 -4.784005 6.047193 1.587433 -1.9529792 2.0956006 1.9568559 2.5299711 4.801633 -4.0936346 -5.7731957 0.13469507 -6.989434 0.70276034 0.95504045 -2.3853512 0.62938106 0.5001017 3.2331102 6.2586155 -0.60086846 -4.0456123 0.17940529 2.8103426 1.2310417 0.54214644 -2.4313905 -2.1047757 1.8987757 -0.6245477 -3.0833223 2.1413157 -4.367574 -3.9844508 3.8222837 1.7231121 -3.5190134 -0.7172786 3.042004 2.3526564 2.6838021 1.2075837 -1.5182141 1.8621782 2.1127717 -2.7922232 0.4360759 -4.5811214 -1.8353635 -3.214674 -4.2038603 1.220609 -3.3681645 -0.45803893 -0.4680414 0.7163936 3.2602012 -1.025715 -1.9254464 -2.0553157 2.0321572 7.6658115 6.204294 -3.4946911 0.46746266 4.2975597 -0.38559717 -1.1159811 -7.999852 -3.2888103 -4.7998233 2.7979038 4.2038293 -4.529034 -0.37961924 0.35284775 5.178757 0.06874702 5.029013 0.44701177 7.2443004 -2.5489218 1.6016977 -6.825822 3.379099 0.72584915 3.7238157 5.739524	Benzastatin C is a quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline-6-carboxamide substituted by a chloro group at position 3 and a 3,4-dimethylpent-3-en-1-yl and a methoxymethyl group at position 2 (the 2R,3R stereoisomer). Isolated from the culture broth of Streptomyces nitrosporeus 30643, it exhibits inhibitory potential against lipid peroxidation and anti-HSV activity. It has a role as a metabolite, a radical scavenger and an anti-HSV agent. It is a quinoline alkaloid, an organochlorine compound, an ether and a member of benzamides.
9869652	2.990151 11.570237 -2.785279 -5.207365 1.3642557 -8.279846 -12.880596 4.941044 -6.1412497 6.230965 7.1769648 -6.5697913 -1.6732695 11.228059 1.7317425 -2.1363711 8.13754 3.811293 -10.952352 7.7445464 -6.834585 -2.485108 -5.9607177 -11.327019 -3.195195 1.46612 -0.21587652 15.88829 -4.266968 -5.574745 -0.3002131 -2.7750878 2.6258469 6.359554 7.1866074 4.895564 2.731757 7.8365474 -3.7701268 -0.50777423 -5.386464 0.84740055 7.319504 -1.9329033 -6.8601146 -4.265079 7.987592 -5.0297804 -1.9849628 4.0564184 9.499567 -0.1780378 6.99539 2.6105862 -2.7304811 -1.199715 -2.9773345 -3.041701 -6.2242765 -2.0401368 2.7276378 -4.9274035 -3.218154 9.895803 0.5695467 1.2135161 -0.80307573 1.528086 2.9587064 -2.1588254 -0.36850646 3.3793786 -2.6857047 1.1339998 0.4838836 -1.573366 -5.0854397 15.53865 7.663252 7.17603 -2.9654393 -6.811551 3.8822849 4.5118256 0.508459 -5.597031 1.9360512 -2.9336119 15.95508 -9.915389 -1.406659 -5.6070886 2.282913 -1.206625 -4.3026185 1.4051749 -3.9301212 -1.7614691 -6.3582625 0.46425802 -0.6600746 -5.82155 -9.42629 -5.5142565 5.217009 5.2583814 -1.1578674 -6.741111 2.0976336 7.83085 -5.588352 -3.5864708 -7.0031667 -3.9640043 10.754568 -6.628269 -0.016845778 4.015204 5.543298 9.28496 5.066503 0.56690687 -6.013325 0.04340897 11.869093 -16.953657 10.685426 12.029993 -2.869442 5.8737087 8.209152 -0.6824283 -11.426758 6.0446444 12.215461 3.1259031 1.8217937 -1.8167607 6.5553284 7.764988 -1.2586889 0.7033051 1.9016705 7.642928 12.694343 -10.013306 -4.8586826 9.624927 -10.510311 2.4689813 9.358818 -5.8495755 -12.588351 1.0515016 -4.409523 2.2372653 5.771559 5.5873337 10.786934 -9.5086 -11.80065 -0.14632323 -8.100617 -5.8405704 4.940845 -4.9133005 15.988364 7.4390564 -5.8875566 -0.41066808 -0.18926293 1.1803405 7.6637154 -1.4776597 1.784937 -3.271585 7.6338043 3.603119 -9.237566 -0.62879235 7.8245087 1.4531136 -9.248387 -0.46845 8.376942 2.3855517 -5.4485893 1.1012167 0.3323862 4.056777 10.722626 1.8398372 1.7438076 -2.905684 -5.3794394 2.1992524 5.61663 2.9814415 2.4029665 2.575192 0.8095148 -7.609481 2.4282882 5.298762 5.1453557 2.363351 2.3462095 -3.7749202 5.0688915 4.8347325 -0.08119196 5.5342364 2.841732 -4.2990384 6.6941957 -0.36134243 -2.4569643 -5.3628244 -1.2195923 -5.4803605 4.328158 -6.650902 -9.03314 -1.6136417 -12.022334 -0.4221803 1.5742403 -2.210952 -1.9685977 -1.7794784 2.4103239 5.5856895 3.9707572 -3.0544333 -1.5768931 1.573288 2.9556892 0.8838489 -3.5917907 -4.0071764 -1.0007658 -9.124525 -7.426105 1.0218838 -1.1373374 -4.3929563 3.7168202 0.11643361 -8.120835 3.0832705 8.343333 6.330331 4.751153 -0.054344043 -2.0144377 0.49735436 11.330593 -9.22847 -4.6769676 -10.183728 -2.4654589 -5.885855 -8.722894 3.3812008 -7.5372367 -3.6790798 -2.1954613 -2.547511 4.1200805 4.2240314 -2.3089955 -0.28106597 1.3392407 7.352616 14.011828 0.12197882 0.3568453 0.9539801 -2.8845248 -3.3107185 -12.673763 -5.740995 -5.887139 7.297201 5.9822617 -4.5846643 1.7550279 -3.8295965 8.894374 2.0396488 2.7710958 -1.2535615 14.068569 -2.7624195 4.737016 -9.332456 3.1053948 -1.4340761 -0.03280919 8.793794	(1S,2S,5R)-AH23848 is a (4Z)-7-{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl}hept-4-enoic acid in which the stereocentres at positions 1, 2 and 5 have S-, S- and R-configuration respectively. It is a conjugate acid of a (1S,2S,5R)-AH23848(1-). It is an enantiomer of a (1R,2R,5S)-AH23848.
46931121	3.615651 11.90868 -7.009744 -26.874813 -11.556412 -10.624739 -8.992155 16.895344 -10.7357645 25.211735 21.911627 -16.457827 20.42681 10.764182 11.62891 -22.482922 15.090262 4.0359306 -40.037693 -16.951172 0.62133956 -17.485996 -15.32098 -29.138878 -14.386094 -2.3914275 8.7359 51.2741 -16.89147 -20.482893 -5.9849076 0.1861036 9.100136 7.6163974 31.704302 15.137194 -0.52027875 17.234673 0.4643042 -0.48244566 16.286684 -10.657638 -1.6047244 -24.186771 -28.835842 12.026111 0.95907575 5.6624513 -4.55659 14.076556 24.54615 -11.695979 27.37756 28.614965 19.29281 -11.230778 -10.649005 -9.353596 -5.460875 -22.901056 16.49181 -21.447218 4.9503117 37.128223 -13.013322 12.391928 8.346111 -11.785582 27.719963 -0.33764136 15.93549 14.355277 -37.978004 9.236842 -9.458952 3.6261573 -21.774317 9.479349 13.211604 -14.980197 -19.272057 0.07729015 -9.32775 13.309743 4.355956 0.5299991 7.0660477 -6.7326503 23.037102 -8.9394245 -4.5016375 11.545012 31.373714 3.5609167 -1.8430532 -1.4645916 20.802227 -0.601308 14.529569 -4.351479 12.549295 0.3845015 -24.65757 -14.326953 -16.514078 14.024517 -1.961356 -5.647359 20.168318 17.233582 -13.623591 7.867043 -35.331818 -4.7678576 -8.586849 -12.444007 -15.364627 10.026816 18.73522 37.93522 30.49555 5.4703493 22.487312 14.096411 5.9334292 -49.099125 29.549864 30.272434 -6.002667 29.644753 20.145288 -6.5930853 -30.032118 19.92126 31.590765 -8.534562 -0.048365213 11.033986 58.953564 29.142021 -22.011227 1.3076154 -4.431305 23.273565 20.736095 -74.08125 -9.175638 14.192865 -46.251545 7.7053537 -15.317004 -1.1819429 -50.26298 20.629309 11.763571 -4.556805 21.43442 40.97994 52.699936 -20.720215 -46.2493 12.986191 -11.90171 -28.59647 10.441579 -4.1352916 7.972746 32.22239 -23.53678 7.8302674 14.770102 33.599 -2.836819 11.646203 -19.890722 -11.495133 40.187782 27.560133 -16.919077 -18.686108 -0.2604906 0.9213535 -24.202503 -2.9266875 29.532614 10.837072 -13.414623 1.0346878 1.5130538 7.017664 2.390444 43.014015 15.01655 -13.810642 3.4480155 7.1662745 23.69738 2.2049704 5.1576066 14.482426 -6.4313583 0.9977809 18.298075 17.617031 -2.3961928 -7.465768 8.034258 -11.824625 10.836868 4.4981136 -19.773064 12.542095 1.3960214 -29.798407 13.711981 -8.455553 8.374099 -2.2852278 29.783634 -6.768171 -3.221754 29.469 -23.0007 15.924156 -41.154774 18.042984 -13.538372 9.373657 -2.0291722 8.8549795 4.307053 8.668211 -15.440378 -19.049728 9.972483 4.282202 15.032786 -19.2267 -15.130558 -26.60376 -5.284558 13.173081 0.87738556 -12.905342 -4.9819984 11.436479 -1.9079001 -1.5493737 -10.566439 27.842606 11.050322 -3.2274978 2.2934265 4.6262803 6.302449 -8.905808 17.311066 -22.082293 -11.288839 -8.632539 -6.207645 -34.4965 -14.576055 0.26013577 4.2487626 21.303083 14.591245 9.4542265 14.658537 -10.216627 -16.244265 -6.835843 15.699747 7.020985 2.719842 26.636896 -3.5367792 -0.44292763 14.006439 -0.19919974 -31.294542 29.574842 -22.451406 -7.1926384 21.16261 -6.4091463 -3.451511 -7.188208 33.899452 24.148935 26.903734 9.661816 17.081696 7.9774804 -1.0675297 -19.190567 6.0328546 16.1681 10.404365 8.2054615	Ditrans,polycis-tetradecaprenyl diphosphate is a tetradecaprenyl diphosphate having two (E)- and eleven (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-tetradecaprenyl diphosphate(3-).
70680351	6.005586 21.037546 3.802675 -10.02307 7.4311404 -26.629715 -2.8995001 17.876013 3.5558045 13.730263 15.763852 -19.295774 -1.3133018 7.6672926 4.3615603 -9.80632 5.6572533 0.9446685 -36.589695 13.556904 -22.755367 -18.915354 -19.574581 -22.634367 -17.280825 10.755662 4.4126253 22.22519 -10.026543 -15.776 1.0211107 -2.3375704 2.9076521 18.903837 22.579304 10.481459 0.5047475 25.207443 -2.0660863 6.6732416 -13.118081 -3.9228811 -5.635852 -9.181956 -25.218676 -1.2549164 5.9897537 2.1652188 -1.9191039 13.98281 23.118296 1.1024563 14.615246 13.954487 20.330355 -9.012413 3.9461064 -1.7187562 -7.750464 -15.161211 2.6788692 -18.483053 12.718263 23.550074 -2.4181929 -0.67311704 5.757017 2.2153976 6.3086047 2.6276243 -0.13395257 7.8932037 -23.72284 11.999924 -1.973368 2.3869584 -18.33267 12.398433 6.30721 7.9384446 -11.898226 -9.396015 -1.1726665 12.6972475 3.2948196 -3.368822 14.400433 7.7968483 22.95393 -13.569615 -4.0934253 1.5922558 10.170532 2.8568447 -5.65221 -0.52179956 14.358283 -1.9293827 7.9083056 7.942616 12.704363 11.360106 -14.061615 -1.8649701 -5.16014 0.37077683 1.7296672 1.404939 9.065859 26.394632 -19.965147 -1.4927132 -16.295128 -3.1362467 13.729213 -3.9165525 -2.7598548 4.050093 15.439898 19.119259 22.33623 2.075799 -29.01294 0.32563472 11.880712 -28.670782 31.840986 20.414776 -3.195314 22.526604 20.246046 -3.5783532 -19.88155 20.937849 29.151634 -1.7501309 10.013544 2.779342 34.178627 15.156889 -6.0687265 -4.8162303 4.4991636 19.348711 32.398746 -30.990341 -10.230377 31.13893 -28.439629 4.4964924 17.620758 -0.83278453 -27.450907 6.8075414 -10.518103 6.8294497 22.095345 26.036844 30.879229 -12.220631 -18.236925 2.1695952 -25.272163 -14.159562 11.576516 -9.955209 32.851803 16.618113 -17.327532 0.83597064 7.9310236 16.400023 11.057343 -5.843488 -0.3275537 -8.266538 30.672838 12.34041 -10.605088 -12.318588 2.9867814 -2.0506349 -8.49598 -0.6991855 19.632093 4.8415284 -3.029234 -3.1785917 5.4813766 4.6459436 17.178741 18.17599 1.2981454 -6.3080993 -5.2827635 7.671536 2.6875908 1.0831363 0.5469959 -1.0290984 -11.608289 -10.567486 14.220931 18.294094 3.4506676 -1.6374142 3.4447231 -3.4279163 11.950106 13.011445 2.800604 3.320586 1.9334708 -1.5957841 0.72453487 11.635279 -10.000917 8.490845 17.032677 -3.2684615 -5.7566423 -6.611093 -10.790699 10.120058 -26.349247 -8.9381075 -8.297226 2.6036203 -2.888284 3.218212 -0.34077585 13.668007 -11.254014 -7.7097235 0.19735086 1.8957893 23.279018 -3.2461526 -5.0921493 -4.1242976 4.0864697 -0.8409455 0.7177404 -6.3599997 13.881344 -0.012405045 2.4925494 -10.658857 -6.22873 1.9491128 17.293678 7.0204983 4.323276 2.5003397 -2.3496742 6.5492644 7.0341234 -24.061934 -9.230159 -4.043858 -2.701085 -12.051212 -5.0075808 -3.7925303 9.484734 -3.433459 9.066491 -1.1216531 12.383961 -8.225523 -3.1548846 2.7467213 12.787527 -0.9918727 22.582336 11.418073 -5.0448184 -14.617518 3.4435222 -0.96223885 -2.4402232 -6.7516994 -9.797173 -0.46003714 17.164831 -7.9887085 -0.21443167 -6.0115576 12.740116 -2.1495597 18.81564 -2.665833 17.978539 -6.644496 3.2149804 -22.15055 0.68042105 7.7807283 8.687502 10.18619	Isoheptadecanoyl-CoA is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isoheptadecanoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an isoheptadecanoic acid. It is a conjugate acid of an isoheptadecanoyl-CoA(4-).
91853133	-3.641742 8.872155 5.427512 -0.71228397 0.7687912 -25.33184 2.8865871 -0.7860816 15.269951 5.729505 -0.7721553 -6.820404 -12.063298 8.233935 6.311497 -3.5097754 6.7407994 -11.172849 -29.855234 14.134892 -7.050888 -18.814167 -14.158138 -6.5003915 -10.976693 2.8165488 3.4184935 7.470147 2.0028827 -7.3593216 3.0551581 -2.3432438 4.1032004 11.104005 21.169403 0.19313931 -6.7915707 12.531484 3.3900175 0.27957857 -14.058362 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604295 12.76524 1.8578577 18.888317 0.1369295 -4.9873266 12.330559 -4.5839424 -3.1429791 5.6783214 -9.356168 1.573558 6.682793 -7.780188 -0.2158545 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320816 5.2357106 0.20912433 -8.515175 -20.865133 13.982516 -1.1725867 2.4864695 -11.048367 -9.360183 -7.04356 3.53196 6.7878785 -2.585921 11.884125 3.455969 9.940063 -4.138721 -1.2194476 -0.50835365 -0.63993883 4.344227 -1.925667 -6.268964 10.866376 4.1968827 -0.3098994 -4.5699635 11.990113 -0.7918539 -17.53771 -0.6895019 11.661287 5.105915 -1.4943488 2.9004593 2.5177484 5.787434 -9.335435 7.8587837 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.8238125 -4.6576195 8.071709 -23.878445 19.86718 10.223584 -15.570824 10.235925 -0.11029637 5.890707 -15.353362 20.516407 26.683117 5.5546026 6.699165 -4.3642783 19.973494 17.067009 -10.590508 0.0439428 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367556 5.1148357 -12.43861 5.012711 0.21614583 7.206651 23.361748 12.585996 24.862488 -5.521497 -22.964384 1.2551535 -11.084052 -1.0843719 7.434612 -3.4042695 35.31741 9.362168 -13.594614 -0.10320922 9.814903 14.101134 10.698383 -3.1319087 -4.1172023 0.97272027 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.791122 -12.452092 0.31195477 1.3533102 -4.8303947 4.3246765 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.73980033 9.830165 2.3937423 1.5452788 2.6700692 2.8579865 1.4173589 -1.9017894 6.8841615 16.625664 6.6409173 -1.3276874 -2.844212 0.79358375 -0.20725214 10.266161 2.808643 -2.8236964 -9.599147 -4.775314 -6.6017227 10.438602 -3.0960484 0.46708804 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474777 12.499078 -5.117874 -12.32497 -11.976736 3.8907154 5.6877527 5.9479184 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162159 13.570319 -1.0193634 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682804 3.3170168 1.9003752 -8.680938 -3.494672 -2.4131582 4.4881396 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.490839 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.2441087 9.2020035 6.911906 12.634853 -2.5598238 1.4023805 1.0362085 1.3544114 1.3557962 19.317888 18.253464 -1.7847242 -8.603495 9.173967 8.298862 0.6277058 -3.5611424 2.8585975 0.028369352 12.695848 -11.488305 -7.423477 -4.9910645 15.461267 4.7435985 6.320053 -7.4914584 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.5876775 10.7449255 5.0460625	Beta-D-GlcpNAc-(1->4)-[alpha-D-Manp-(1->3)]-D-Manp is an amino trisaccharide consisting of D-mannopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-mannopyranosyl and 2-acetamino-2-deoxy-beta-D-glucopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->4)-D-Manp and an alpha-D-Manp-(1->3)-D-Manp.
5495	-0.43696424 7.2253337 -2.9669373 -3.0079303 -1.0240791 -3.0862339 -5.109467 2.3410475 -3.155546 0.730818 6.070942 -6.987789 1.6290689 10.128429 1.1172624 -2.5229287 1.0614401 0.871161 -10.3883705 5.0951376 -5.5921106 -1.6108065 -2.4926333 -6.138546 -2.8698392 -1.609141 -1.3124278 7.6246314 -2.4726574 -6.4016466 -1.3003511 -2.2057576 0.5637311 5.7666664 4.4371376 5.438657 1.3265227 1.9674267 -1.6384964 0.013968382 -0.55459845 0.035720564 1.7303127 -3.588214 -5.039925 -1.603177 6.4188313 -2.1615639 0.5482126 1.3878273 8.135208 -0.5093157 1.3799343 4.069703 -1.8053904 -3.8133736 0.52541965 -6.3850155 -4.7857485 -0.72432244 -3.4573545 -1.7097901 0.8962037 6.4844866 -1.9389956 3.212985 -0.61377335 2.343672 -1.9983187 2.0931907 0.027132004 2.8000064 -2.9598136 -0.60104746 -3.0059304 -0.98410046 -3.4380023 6.8319836 5.050652 6.426803 -0.82567304 -2.9095023 2.9102983 3.0146043 -3.0280342 -1.9263313 2.8617053 -0.40238523 8.938758 -3.853096 -2.7877622 -3.553457 1.5152266 1.5356827 -0.8136341 4.189329 0.0874448 -0.04905618 -2.693231 1.8803104 -2.2475324 -2.2803874 -4.8727984 -1.4973633 1.9011767 0.0713868 2.3140774 -1.87816 -1.7021935 4.2063246 -2.7779224 -6.006461 -6.03479 -2.3263285 3.4965105 -1.9158541 2.221433 1.2708981 2.1075487 5.854655 2.5192282 -1.0209427 -7.0642953 -1.3338665 5.738271 -6.8949504 7.714163 4.657996 2.3487847 2.4019992 8.528749 -1.8823673 -9.150755 4.3216753 7.1492376 2.5875037 0.32130745 -0.8654911 3.8962429 6.390542 -1.5802835 0.22897616 -1.2312884 3.5557115 10.033427 -4.763619 -2.6746233 5.363264 -5.06593 0.9078264 6.195405 -2.199664 -13.104194 2.0469854 -1.164085 -1.957126 3.273707 2.0327985 1.5880828 -7.169183 -2.2060707 0.2626721 -7.7568984 -3.6930892 3.0102646 -4.7102256 10.490379 5.1085367 -3.4137683 -1.4755067 -0.30992374 -0.2491478 4.541223 -1.6283474 2.3614483 -4.5820646 6.4701753 1.0836625 -5.0161414 -0.5142703 4.8964357 -0.2323042 -2.879149 -0.3240537 3.7069845 -0.9161396 -5.3968725 4.6604395 -0.7924419 -0.3229702 6.1294036 2.3346422 -0.48719898 -4.667132 -3.5761392 -1.5603063 1.0161581 -1.1709554 -0.40892664 -0.05197128 0.9142176 -7.09741 1.4259868 3.7021925 1.3617601 2.5595288 1.8804498 -4.2818294 5.0255337 2.0027757 0.27934778 5.128593 2.235438 3.594046 4.166091 1.6957464 -1.9983261 4.4644766 -0.44105595 -1.4147451 0.9135877 -8.116542 -4.713076 -2.0107527 -9.750603 0.17256486 4.360549 -4.674017 -0.05057562 -3.568742 3.0283344 7.0094495 1.2255822 -2.1231937 -0.83976436 -1.1007577 0.5382478 0.94406974 2.529071 -0.26614645 0.70972157 -5.4403176 -2.3440514 -0.5689428 0.2307959 -2.0476334 5.2318764 -0.54434323 -3.937306 2.3090367 4.4253445 3.625627 4.8908777 -1.5912579 -2.9553618 -0.70986843 3.1403372 -4.5270863 -0.45692685 -3.4978836 0.2736417 -1.7224256 -7.9052997 2.0852072 -2.8051944 0.7600557 0.417269 0.1352721 2.1698494 2.8803363 2.9555328 -2.888743 1.455114 6.297186 9.259868 -1.6001176 4.286123 2.48301 0.9240089 -3.6949966 -6.4781766 -5.7523007 -5.7673383 5.7502985 5.3231926 0.36442396 1.4956573 -1.4519804 3.87151 0.8501945 1.4549162 3.118549 8.035807 -5.2692227 2.9592233 -4.5907297 0.08059804 1.4440337 -0.43293142 2.5683885	1-(ethoxymethyl)-5-isopropyl-6-(phenylsulfanyl)uracil is a pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and phenylsulfanyl groups, respectively. It is an aryl sulfide and a pyrimidone. It derives from a uracil.
29109	0.055899348 -0.035145845 -0.0154401 -0.022994297 -0.11158915 -0.06815303 -0.013034899 0.08407953 0.027662514 0.22585097 0.21040155 -0.14874175 0.0058187856 0.060289893 0.096948646 -0.19471534 -0.014047559 -0.0700825 -0.07749021 -0.06731841 -0.12362018 -0.0262774 -0.13838577 0.10684827 -0.037713602 -0.07463289 -0.06037828 0.013919325 -0.086940415 -0.043661483 -0.04958523 -0.07019169 -0.025348132 0.027167495 0.13928176 0.028660638 -0.033136126 -0.015118918 -0.044749364 0.05192478 0.024148682 -0.15306465 -0.0359017 -0.018957976 -0.0016706341 0.13113745 0.13071753 -0.072126776 -0.1698356 -0.012666135 0.20718776 -0.11889108 0.16665496 0.1816494 0.07581939 0.092356116 -0.03370032 0.03621869 -0.120434895 -0.040089272 0.2628509 -0.08630036 -0.04044455 -0.025341678 -0.06476365 0.107525356 0.069143035 0.07939778 -0.03507374 0.058716923 0.11310279 -0.07681645 -0.18694991 -0.06757569 -0.05596376 -0.07015719 0.023443377 -0.04851509 0.1668322 0.037499245 0.017096465 -0.036184583 -0.14702155 0.11369306 -0.03294154 -0.047487557 -0.005774915 0.06346022 0.031948533 0.12985215 0.007555816 -0.024959398 -0.04389579 -0.027054617 -0.09959299 0.13777925 0.19200125 -0.050454244 0.00277349 0.027846318 0.040676758 -0.044467613 -0.15740967 0.020894432 -0.028491713 -0.06363953 -0.00034757965 0.07424712 0.107564434 -0.023672404 -0.18652648 0.10824165 0.07574154 0.0027289581 0.029409744 0.093345486 -0.082917534 -0.20034105 0.046974998 0.16721015 0.20680581 -0.07075292 -0.009483317 -0.019720543 -0.017909244 -0.0082691815 0.07978981 -0.052855514 0.040201753 0.087107465 0.008512418 -0.048548654 -0.030676039 -0.013842539 0.04580816 -0.082543425 0.24721804 0.008658523 0.13848902 0.023640953 -0.11867527 -0.060785618 -0.002361421 0.021359883 0.0108127305 -0.002589451 -0.06501852 0.064872935 -0.01835648 -0.054287322 -0.086983815 -0.11536349 -0.222329 -0.019353509 0.103697635 -0.0976088 0.082133606 0.031148205 -0.010139756 0.0967845 0.07487171 0.03062079 -0.15751107 0.008775269 0.05606681 -0.032782126 -0.012893823 0.052457146 -0.061240956 -0.080518395 0.098985694 0.085495904 -0.06607069 -0.027108133 -0.026329275 0.01764712 0.10252645 0.15282515 0.07072156 -0.03642969 -0.07250717 0.12080885 0.04391983 -0.077744804 -0.03153081 -0.058437325 -0.078750096 0.11274036 0.098486505 -0.024777003 0.06085718 0.2556763 0.03747099 0.05098801 -0.116156965 0.065617554 0.1935725 -0.049640965 -0.00030875544 0.057225168 -0.057175856 -0.093226604 0.17812431 0.2485695 -0.08900454 -0.019849267 0.09668057 -0.038059935 0.10663768 0.18497114 -0.12636775 0.09909602 -0.065197445 0.03161227 0.07530764 -0.06700491 0.06951206 0.023824425 0.03131484 0.009296081 -0.03185597 -0.121245705 -0.04997952 0.024271127 -0.0037197883 -0.09153796 0.06874727 -0.09131669 0.07256102 0.011811361 -0.045945007 0.0516885 0.018850643 0.114154436 0.13471748 -0.039922222 0.027874853 -0.09049954 0.07213073 -0.07994654 0.041082807 -0.022032466 -0.050156273 -0.02899228 -0.066766486 0.03002842 0.107794665 0.035958517 -0.07135131 0.0034235276 -0.023567686 0.07686108 0.11677941 0.1212335 0.0348051 -0.0022040997 -0.02024318 -0.038489975 0.05662352 0.02341399 0.06216721 -0.0084466655 0.01476322 0.053353347 -0.023694217 0.002992592 0.026923085 0.09377137 0.08324707 0.11577514 0.086096615 -0.007131265 0.07271041 0.1490627 0.05882228 -0.034538515 0.19910268 0.09567505 0.030114463 -0.060941502 -0.056181986 0.018844616 -0.18987982 -0.042768322 0.2338478 -0.16634865 -0.12437902 0.0043769423 0.07497856 0.122723706 0.25539446 0.011795045 0.07000065 -0.118077286 -0.062353667 -0.07615173 -0.103762634 0.0719697 0.18666595 -0.05220574	Sulfide(2-) is a divalent inorganic anion obtained by removal of both protons from hydrogen sulfide. It is a conjugate base of a hydrosulfide.
29936	0.030469706 -0.12790954 0.012254095 -0.015250054 -0.20281155 0.0051182844 0.19540018 0.26868263 0.067526124 0.30533898 0.2217523 -0.23738451 0.0065222667 -0.009571091 0.08748678 -0.29235357 -0.24476396 -0.12041912 -0.08862151 -0.19709253 -0.3578864 -0.10909206 -0.22932148 0.16370927 -0.09476545 -0.016190456 0.00045355363 0.09418348 -0.12661122 -0.11446066 -0.08689531 -0.09407789 -0.09642985 -0.11912145 0.1897741 0.033032093 -0.059699234 -0.04535537 -0.22850531 0.20191759 -0.025389068 -0.22897905 -0.11626207 -0.038079716 -0.016869249 0.29927376 0.2484643 -0.06269997 -0.27640516 0.021916574 0.24393074 -0.12348939 0.2246466 0.21506664 0.17649354 -0.0066938484 0.0017433639 0.009362862 -0.20151131 0.032484412 0.36429974 -0.10605492 0.0035649508 -0.17590418 -0.19016083 0.11322127 0.23606387 0.17581469 -0.00060236227 -0.05619764 0.12065313 -0.16209507 -0.3575129 -0.051041503 -0.11679152 -0.087836616 0.010732831 -0.058775574 0.1936138 0.052972734 -0.059915822 -0.07776671 -0.26723766 0.0045395214 -0.09409999 -0.08229636 0.06672791 0.20962882 0.1126898 0.22947955 0.039847422 -0.015496422 -0.03322838 0.0062159793 -0.17254202 0.28846377 0.2821187 -0.11104305 0.03300917 0.02397705 -0.022703893 -0.0022855382 -0.33824092 0.001207535 -0.032293025 -0.18866001 0.013951819 0.11814447 0.06467642 -0.027848274 -0.31051502 0.06973728 0.06916494 0.10495803 0.035932656 0.17390639 -0.057606194 -0.30184394 0.042862896 0.3059471 0.35076156 -0.104261965 -0.07185162 -0.021901058 -0.082488336 -0.051076915 0.17118648 0.0019514741 0.05705782 0.1289695 0.20703252 -0.064171866 -0.087335646 -0.015910644 0.05104147 -0.09649815 0.3209133 -0.019982813 0.23926167 0.06223176 -0.19347385 -0.07579624 -0.14555174 0.0113213435 0.030116409 -0.07757659 -0.03811536 0.09096027 0.07127934 -0.10387588 -0.06077403 -0.08522626 -0.34265417 -0.074153036 0.24210201 -0.107969835 0.31442535 0.04260614 -0.0046690307 0.20098756 -0.0072901603 -0.0060556484 -0.29819706 -0.015898399 0.06533118 -0.1528607 0.024039045 0.08078938 -0.14521646 -0.07901117 0.19294699 0.12832995 -0.14700872 -0.029184567 -0.080313094 -0.0636962 0.10614997 0.24435033 0.09535893 -0.18431121 -0.042742725 0.12898198 0.032667838 -0.10972298 -0.07690472 -0.09467646 0.030728735 0.23420115 0.12089083 -0.06388156 -0.0121578 0.4496917 0.06295283 0.12833984 -0.13972183 0.06566061 0.14480858 -0.047899224 -0.08159106 0.14153275 -0.16641827 -0.20128807 0.3044017 0.45761976 -0.040163632 0.08115882 0.14555326 -0.020725606 0.09884021 0.20226747 -0.14136961 -0.028847385 -0.1471523 0.0631768 0.012101154 -0.1893948 0.06471412 0.06128066 0.06740861 -0.004493137 -0.06560271 -0.1598251 -0.13197267 0.08343022 0.011835908 -0.086213395 0.0125243785 -0.08374432 0.14498283 0.035424553 -0.08769725 0.0055742445 -0.026972497 0.20611793 0.15478332 -0.15826334 0.12616986 -0.13577417 0.23342901 -0.054923214 0.016061656 -0.009193072 -0.07118763 -0.05607161 0.07930381 0.124841824 0.13854875 0.09968643 -0.10156203 -0.05236336 0.0038965682 -0.027358042 0.19322062 0.25644997 -0.07021266 -0.046547376 -0.139942 -0.077621415 0.14661013 0.18932717 0.1406114 -0.028448949 0.12699857 0.045408323 0.069942944 0.06477591 0.11554739 0.10446184 0.14665323 0.12423716 0.20185818 -0.005457729 0.09508364 0.09908681 0.2164678 0.044243425 0.2869594 -0.07154786 0.0806185 0.011041615 0.037844982 -0.05153283 -0.31447473 -0.096398324 0.41250524 -0.29305843 -0.23639832 -0.012930897 0.13125533 0.23750986 0.29896465 -0.047506608 0.09392357 -0.2570375 -0.12182875 -0.07987412 -0.3018684 0.109183975 0.3481341 -0.16083914	Iron(3+) is an iron cation and a monoatomic trication. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor.
53262351	1.7002606 13.035855 4.0768037 -0.8558528 0.50142056 -22.87702 3.310339 2.0777912 12.531898 4.414914 1.732421 -6.203699 -10.956332 10.593781 3.7475767 -1.2698703 5.4037447 -6.8308196 -24.119507 12.154629 -10.238775 -16.679081 -10.893224 -4.1577487 -12.570502 4.2227 2.6466205 6.0664988 1.398058 -5.370209 -0.49642897 -0.8655391 2.8732016 9.448921 19.718325 0.3869296 -1.0895851 9.159315 0.66313976 0.9590303 -14.019836 1.8750777 -4.1633644 -2.5140882 -6.153113 3.23002 1.527913 4.569879 -3.5761359 15.949425 12.694282 -2.9590018 11.274745 0.15201685 17.579378 -0.8256377 -3.6940098 7.4904656 -7.663774 -3.544811 7.769236 -8.711115 2.4795103 6.677237 -5.021566 1.584977 4.079754 4.8118434 -0.9781881 -8.972951 1.3305529 5.7162232 -11.715379 4.19429 1.0094599 -4.098233 -17.58233 10.179876 0.53414595 2.130026 -6.5855427 -11.057488 -5.207225 0.6099236 1.8121556 -1.021505 12.390938 4.057384 7.9622145 -2.3733392 -0.960017 -2.7358212 -0.30287153 1.1187564 -3.6129687 -1.4390064 13.697527 1.9959717 2.7316048 -3.576139 10.9785385 2.0947244 -13.890069 -1.8333775 7.4517183 0.07511021 -0.25070068 1.7060817 4.685505 4.508047 -11.22512 3.0486147 3.8645954 -0.11845683 15.483139 -6.6610293 -3.008703 2.7728806 11.669591 6.3463097 11.888714 0.4595459 -17.177475 -2.5473204 4.0014114 -17.590109 15.623795 10.419124 -11.7237 10.33903 0.97262686 5.085862 -11.045507 12.286841 22.22939 4.2863655 10.125242 -5.801831 15.0160475 12.765882 -4.517278 0.57999414 2.4478192 3.1096573 21.72618 -6.3834567 -5.8037543 16.481173 -11.982676 2.2597585 12.522756 4.747844 -12.920269 -0.07984704 0.9280303 6.1843667 20.049744 10.03399 17.524925 -5.454351 -14.922735 4.9689603 -10.183095 -0.13443427 4.858085 -5.4788523 26.578146 5.314034 -13.575052 -1.2616131 10.731185 13.993098 7.8218784 -2.599643 -1.0461097 0.65206003 11.196793 10.268416 2.6579745 1.0613889 -10.566121 2.4188342 -10.066402 -1.7983713 0.026045062 -5.7165604 6.1303563 -7.650283 2.2047555 -2.202753 6.7591825 9.044751 4.600559 4.2071733 -2.3610637 6.336748 3.275319 1.1723195 -3.4005487 0.069866896 -1.52004 -2.6276934 7.4791284 12.749204 6.986303 3.7086542 -1.531248 2.804275 5.8156486 12.321712 2.6270423 -1.2423192 -8.4089155 0.051318668 -6.2328224 5.127475 -2.2067173 2.8619807 8.638558 -5.401858 -3.7754178 -6.0658693 -0.49971393 8.879198 -2.1006637 -13.607033 -7.0133123 0.49945062 4.8230886 0.27364996 1.3180623 4.6059833 1.6046817 3.5548065 -2.5347493 -0.635798 13.146963 -3.2451315 -8.538007 -4.595621 -3.02906 -1.3183204 -2.2104344 -2.3494658 11.90233 1.3497889 -1.5546746 -4.4281125 0.60932356 -4.2000337 2.968341 1.540495 -4.9006867 6.626203 7.5816617 10.405662 -1.9404306 -14.751737 -4.886852 5.7347417 -6.431666 -2.930891 3.7425137 -0.5176482 4.6503725 -2.74985 5.7112556 2.5563848 7.3533278 -2.0104263 0.14585726 4.38775 3.0459123 -3.4787967 15.856904 14.013427 -0.67691886 -11.702853 5.925471 6.322058 6.58482 -7.351562 -2.8914607 -1.9481648 9.458572 -9.533297 -3.2820563 -8.109466 6.2551928 1.6844182 3.2678356 -5.4475617 15.741121 -2.6553273 2.8045614 -12.870019 -4.5706015 -1.6869838 9.281819 3.8879378	Bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate(3-) is an inositol phosphate oxoanion resulting from the removal of all three protons from the phosphate groups of bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate. It is a conjugate base of a bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate.
72973	0.46517017 2.3199224 -1.7181206 -1.9136409 -1.411303 -2.551673 -0.29440558 2.0873382 -1.6034113 2.0844414 3.1910377 -5.0251503 0.53290856 -0.9166635 -0.27559185 -1.9033093 -1.6330938 -1.0836331 -4.6739693 2.7051692 -3.7981353 -2.9231308 -2.1259382 -2.8630607 -2.5746937 1.0720867 -0.5419895 0.88909644 -1.7789589 -4.215971 -1.4101552 -1.1115208 1.144898 2.7855322 2.0060098 1.9139557 -1.669269 2.7475898 1.2737007 2.9765108 -2.242698 -0.90006566 -1.0904787 0.41558045 -2.9319296 1.5098385 1.0787649 -0.46886396 -2.9894474 1.4109575 3.0624304 -0.22942312 0.34890592 1.9943784 2.9304676 -0.14827833 0.102200896 -0.19515854 -1.0740077 -0.71455437 0.62204164 -2.5902708 2.4175522 2.8714476 -1.533651 2.7368352 2.3942401 1.4648795 -0.5722498 0.5825889 1.1111763 0.627133 -2.690357 0.16028492 -2.007875 -1.251819 -1.2054471 0.9482267 1.5105928 2.252799 -3.034734 -2.6687171 -1.3888156 2.963063 1.4787737 -2.632148 -0.13980477 1.8189396 2.755069 0.77129644 -0.36403704 0.37390012 -0.6048565 1.1236448 -0.7398169 1.278499 1.9054374 -2.5809407 -0.8359008 0.93342817 1.5745099 1.542743 -1.3458393 -1.3158828 -1.3293958 -0.9968393 0.5336418 -0.16678013 0.017336281 1.2407017 -2.833307 0.0963142 -2.4236119 0.2707607 -0.2006315 -0.22740132 -0.20466194 0.23998517 1.2339852 2.934989 1.2136456 -0.2568137 -2.9102228 -1.6697576 0.75129163 -1.5486283 3.3063712 4.2895746 -0.41287434 -0.099283725 2.8169167 -1.8658472 -1.8982158 1.948285 0.787259 -0.7319842 0.31833535 -1.3286897 5.481086 -1.0542349 -0.048244 0.82102937 0.57229584 2.28527 5.3739805 -3.3802621 -2.3092296 4.5531235 -1.5259767 0.69100595 1.163774 -1.2744668 -2.052578 -0.14182508 0.39811835 1.4639778 3.0869224 2.5201292 1.3597231 0.37801325 -2.6902745 0.35038146 -1.7673297 -0.7548278 0.9533352 -3.559888 5.1386185 2.8388553 -2.290035 -0.324458 0.67281014 2.1654427 0.82070017 -0.4052261 0.841874 -0.66849226 6.746108 2.6670067 -3.0015845 -3.9646962 1.8278282 -0.82448363 -3.0207012 -0.81418175 1.7403722 2.9902525 -2.8897698 0.55939984 2.1302872 1.5099797 3.6217902 4.666604 0.27754384 -2.0744574 -2.7659433 0.642683 1.0130314 0.9176513 1.1831723 -1.1897814 -3.5445623 -1.6390039 1.9600344 1.9126267 0.4501028 -1.3795379 1.4490788 -0.7445802 2.0048487 1.9653668 -0.7488083 1.9103343 0.58602595 0.32295263 2.186058 0.12740952 -2.0241847 0.775083 1.886086 0.6452335 -0.25653943 0.05394323 -1.63725 0.8077516 -5.1112647 0.13872103 -0.018597096 -1.6545911 -1.9191234 1.2423809 0.10597579 3.3921957 -1.3369536 -1.0034178 1.2914727 0.8514778 0.25415337 0.49047017 0.29255497 -0.53590316 1.5667278 -2.1965024 -0.63268703 0.67172563 -0.027799457 -1.5177803 1.5736481 -1.0491551 -2.7574856 1.3229264 1.6202267 2.1356826 1.7758348 1.4181471 -1.9247081 0.05645492 2.7499828 -3.6568205 0.4187912 -1.3981632 0.9235214 -2.071529 -0.5348905 -0.4571408 0.6177104 -0.18897082 2.08468 1.0330743 3.2936828 -0.44744033 -1.9479113 0.39314225 2.560392 3.154391 3.8028657 -1.6046826 1.0202949 0.12120928 0.566039 -1.6001707 -3.0959778 -1.83168 -0.95643663 0.66312397 4.566086 -1.6655016 0.29483575 0.6969846 1.2515055 0.7986149 5.0359373 -0.7675987 1.7955073 -2.7826295 1.1900115 -2.4413285 0.41987967 1.0445406 2.4876173 0.93381274	Azoxybacilin is a non-proteinogenic alpha-amino acid that is (2S)-2-aminobutanoic acid substituted by a (Z)-methyl-NNO-azoxy moiety at position 4. It is an antibiotic isolated from the culture broth of Bacillus cereus and exhibits antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is an azoxy compound and a non-proteinogenic alpha-amino acid.
46878463	-0.5257236 5.4536667 0.47525653 -2.1493988 -0.5145174 -10.885365 -1.5834192 3.1129425 2.4836104 3.1200962 1.7939641 -5.383706 -3.3124316 3.1382902 2.168043 -2.7300105 3.0666647 -1.6672611 -10.705518 4.5070777 -4.4283924 -7.55657 -4.419997 -6.0658293 -1.9524845 2.4155607 1.1094995 6.0295067 -0.87319624 -6.262097 -1.3705448 -3.7408857 2.8838978 5.145575 4.9860587 2.429598 -0.3066854 4.8685746 0.98553556 3.070494 -6.2580547 2.5967631 0.9471399 -1.8118709 -3.1311922 0.0871411 2.7767181 0.6180854 -2.8107717 7.9601746 6.83184 -0.514669 5.349763 3.053717 5.399794 -0.71266335 -2.970636 -1.0283157 -2.6887715 0.27554846 2.5781827 -4.01472 -0.28049195 1.8080791 -2.8077478 0.92410135 1.8356276 1.836032 -0.16742903 -1.5200572 1.8690416 3.2790034 -4.7168036 1.2616451 -1.8164058 -3.5507748 -7.9911427 4.3696237 1.9907885 3.8873882 -1.793043 -6.1580715 -1.4757724 0.92052346 0.7885635 -1.5392467 3.0565197 1.0153501 4.1236734 -1.133187 -1.2112503 -1.4427327 -0.15914603 2.481585 -0.4991889 -0.9363056 4.371986 -0.049846128 -4.0681424 -2.2232893 1.5488302 -2.1934628 -7.4081264 -1.7940004 3.8063433 1.041738 -0.51313305 -2.2128708 1.5138857 2.7426093 -2.242459 -0.05628182 -1.8329068 -1.3360353 7.4911013 -3.9151268 2.5264356 2.150347 3.9571629 5.783131 4.494533 -1.4782689 -5.533099 -2.779363 4.5494227 -8.454705 8.048805 6.2198973 -3.3130782 3.7284153 3.8116722 2.183765 -8.098431 6.196459 9.709614 2.8242583 0.5717085 -2.7724252 7.16574 6.8370657 -3.3694193 -0.7916738 0.9230006 3.601824 11.020289 -5.4265976 -3.0181606 5.7311354 -6.146788 2.0170426 6.422903 -0.8401221 -8.704223 0.6115395 0.012996897 1.680656 8.667727 2.6891315 7.362943 -5.0170164 -8.273239 0.57316595 -3.1650472 -2.9705656 4.354333 -4.3626895 13.209282 4.2222285 -6.7730556 -0.9236529 2.2095108 2.4398673 5.5285306 0.3614217 0.017634831 -0.658092 5.9122996 5.443934 -2.3901572 -1.6845068 1.645125 0.6225011 -6.96001 -0.7798323 1.8946811 -1.1679125 -3.2598393 -0.4109738 0.4991824 1.3258187 6.5010214 2.0465984 0.32532388 1.7749076 -4.0786595 1.4104648 3.321982 2.375349 0.19224702 -0.87958026 -2.7027943 -5.0841603 1.9537314 6.584641 1.4716362 -0.29538772 1.5858676 -0.3181519 3.628885 4.802187 -0.07678611 2.684385 -0.9946071 -1.70758 1.6026198 2.2640278 -3.6491632 -0.09945437 2.8053505 -3.783778 1.4559867 -2.436146 -5.206225 2.7550292 -6.493183 -2.311808 -0.3640321 0.17214572 0.92130786 -0.2859921 1.9398775 5.2720513 -0.017323967 -0.99305826 -1.6215353 0.74816704 4.2393684 -1.1395679 -3.0664008 -2.6022224 -0.9198429 -2.6378403 -3.6315384 0.5708129 1.8542224 -1.9607408 3.476122 -0.11211398 -3.3582394 0.3808178 4.4480114 4.894598 -1.4262022 2.089284 -0.37802857 3.9744072 2.8780699 -6.040477 -1.8573257 -3.249106 -2.1446214 -4.4037085 -0.9833319 1.0906556 -2.5199873 -0.76572084 0.9245519 1.4869149 4.232081 0.46380532 0.15239131 -0.036346868 2.8435688 5.5624094 9.080692 2.8792481 1.5142481 -0.6031798 0.65370655 1.9941264 -3.3184028 -3.5135822 -0.890663 1.4088161 5.128233 -4.3936443 0.13452518 -2.429506 5.988098 0.61399066 4.3803096 -0.16372475 8.491317 -1.6030595 1.9083725 -7.300516 1.6397378 -1.5932989 3.7366943 5.4763923	Dehypoxanthine futalosinate is a 5-oxo monocarboxylic acid anion that is the conjugate base of dehypoxanthine futalosine. It is a conjugate base of a dehypoxanthine futalosine.
52923944	7.6888084 12.528279 5.0072155 -12.582551 6.666174 -10.953415 -7.6399994 9.361116 -11.95499 9.27244 18.696976 -14.941019 5.8521976 1.2685307 -0.28446057 -9.081884 -0.9014989 12.829398 -23.8426 1.1297903 -8.531123 -7.684937 0.040451795 -22.378996 -10.337854 14.74966 -0.5845259 22.263674 -11.978789 -13.921773 0.64985895 -10.686988 -5.2729297 10.156946 19.912945 13.699221 -7.1939626 28.83783 -3.0327988 11.492156 -3.7879024 -18.18793 -4.948887 -7.2789917 -21.782898 3.1103709 -0.27472284 3.6375086 -2.1149762 7.874126 18.244423 6.265755 15.156761 8.541596 11.677527 -16.848392 1.0834608 -2.3440828 -1.6907625 -9.594605 -1.4704393 -21.921043 2.6827495 25.957355 10.930639 3.3211203 1.1425649 -4.72017 11.064027 -10.253619 1.4887857 -1.8972622 -11.1585865 11.819032 -2.6806903 5.635201 -8.472103 14.576115 5.5077453 5.9402914 -11.44062 -1.086171 1.617982 15.016965 2.4161499 -0.7007364 8.343184 6.437605 26.415617 -13.266111 2.8156366 10.512263 15.804179 -5.6303935 -4.00187 -0.35809365 6.767922 -0.6440204 12.480076 14.121295 12.042136 9.208269 -9.036398 -1.600546 -21.26003 9.763824 3.6076713 -2.2637658 10.388166 21.608551 -12.909644 7.0150027 -21.726048 -4.9259906 4.856032 6.5724554 -8.945089 8.445996 13.615991 17.685545 28.262384 4.1576433 -10.475953 0.5139613 12.020803 -40.733303 20.62594 28.018034 0.08597386 19.298416 22.650684 -16.45064 -9.934782 8.800821 16.185966 -3.7553024 10.143218 4.5009217 27.978783 3.5863342 -12.340596 3.0465407 2.1769683 8.844869 24.701534 -31.60189 -6.6095905 25.089954 -18.844929 0.8538554 6.0271363 -0.21884419 -20.25114 4.685935 -9.808726 8.947759 7.6315403 23.355223 32.841698 -3.581825 -20.123726 9.817722 -12.327085 -14.966996 19.156551 0.63225013 9.802093 21.43517 -10.144174 16.10193 12.108343 21.12271 -2.042707 4.0155315 -4.0154705 -0.4429736 32.493645 8.018188 -20.215225 -22.372429 1.7755895 5.5114193 -10.431452 -3.563992 15.285529 8.876959 -7.53552 1.7457504 9.350979 15.712624 7.1474457 29.499462 -3.1331513 -3.8478785 0.65797997 3.9496727 4.5815887 12.698909 9.185554 4.8812857 -12.905557 -1.2136565 6.8110933 4.4927096 8.506604 -10.8886595 1.1991494 -3.6761646 3.4393332 1.9763961 -10.958065 -1.1392528 9.484631 -18.30234 -1.3272207 -2.1804235 -7.733539 -2.6714032 21.081139 -7.3429327 -7.887826 14.404868 -11.4471035 7.836381 -36.100994 2.758099 -13.478764 -2.0410366 -9.211172 12.756787 6.5813193 7.421269 -8.045701 -12.392349 5.6279263 0.6818813 24.90154 -2.6289444 -13.054119 -2.8512745 -2.6477659 -3.873399 7.5284123 -7.8572507 6.9357224 7.9284763 1.9165962 -2.9982064 -6.2710843 18.669582 10.680129 1.8076973 0.33520794 2.4844444 5.1019073 -5.790965 13.357381 -14.526384 -15.047712 -9.98199 7.4963055 -10.886433 -2.3452053 -11.111085 15.861356 0.38036942 4.517083 -12.240952 16.00162 -6.841354 -11.5185175 -5.5512114 5.29937 3.5276334 3.7482593 26.476006 -5.8459234 -9.201923 15.815957 -9.589802 -7.812953 -0.88495165 -10.296601 -2.2784967 17.598423 10.730435 5.69796 -7.458605 11.74575 10.757634 16.29326 7.3692546 12.194228 -3.6696782 12.231518 -12.041096 4.398807 4.614565 6.6477404 10.1893835	1-(1Z-octadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (P-36:2). It derives from a linoleic acid.
135539077	1.2705821 7.263803 -3.319189 -8.052834 1.6273217 -5.8502026 -10.990065 5.564921 -5.796013 2.254405 11.510202 -11.911006 -1.3319632 13.261057 5.1064224 -2.9361868 6.6568513 0.9327001 -11.783769 7.292007 -9.159025 -4.376088 -5.240085 -11.277414 -0.33331755 -0.5544481 0.36902994 12.839632 -5.19883 -4.64225 2.6153996 -1.2318099 2.5079095 8.317311 4.2688255 6.219352 2.625417 5.401089 -0.46977732 -2.8607044 -4.3122935 -1.1285138 2.0769544 -5.8296223 -1.1317512 -3.3213232 12.115467 -7.897334 1.5882802 7.9561048 8.839231 0.25551525 5.1779637 5.004775 -2.7803063 1.6230971 -3.39201 -3.1050673 -5.9092307 -2.2594264 -0.7599541 -5.7572317 -0.41844535 7.0259504 -1.3206995 1.2580695 1.7289531 2.164905 -2.147133 5.430249 1.5036771 -1.3876135 -4.045951 -0.77458376 -3.7368057 -2.4664226 -4.9606366 14.796815 12.16706 11.4382305 -2.9335961 -5.865556 0.24014829 4.2293663 2.8752432 -5.2705216 0.5339804 -2.4106414 17.070364 -6.1588035 -4.0038323 -7.557045 -3.239202 -0.430958 -0.97122496 4.3171954 -1.5724654 0.14384474 -6.675996 3.9593863 0.37027526 -9.529415 -10.236201 -3.7749505 6.319351 2.3885481 -1.216821 -3.6843297 0.5092287 2.727155 -7.1402044 -3.9315476 -5.4938965 -1.5363227 11.971775 -7.88142 0.20933382 2.0464773 4.058467 11.640202 4.620122 -0.40065888 -7.59741 0.52042705 10.610934 -10.497933 11.426825 9.755224 -2.5434163 3.8578663 6.5792108 0.7153808 -15.077509 6.10023 12.221423 4.9220095 -1.739252 -3.9993458 8.020403 8.71479 -4.2521553 -2.5248883 -0.802951 6.5870204 9.747824 -9.962499 -5.1050563 6.0891137 -11.157107 1.2630928 9.321424 -5.032159 -13.353365 3.83462 -3.9132009 -0.9151825 5.610988 3.481783 2.030363 -9.572955 -4.3341265 -2.1019275 -7.9179 -5.9375243 7.5961714 -6.274859 15.210828 6.4347515 -2.6199124 -4.29233 -2.5780828 0.4481566 8.995701 -3.042041 1.1944171 -3.0470457 4.9371257 3.2587357 -8.669497 0.39607972 7.819595 -1.1125816 -7.6265674 -0.85315096 6.455144 0.98084 -5.367708 5.7648296 -1.3202502 3.8401845 10.085281 -1.5621637 0.6764979 -1.144608 -7.644365 -3.4385464 2.8752074 -1.4132752 1.0755138 -0.190208 3.4728143 -9.225895 1.6111888 5.289607 -1.4106035 3.2118168 1.6478679 -2.0585651 5.8515 4.790474 -1.4658455 6.7288656 1.6028656 1.250544 6.3032374 1.8165684 -0.98393357 1.0290978 -4.462517 -1.7277083 4.3733287 -11.547302 -9.447967 -4.3189993 -8.762261 -0.3584016 8.349544 -5.796129 0.7839 -4.1238813 0.5134154 7.947954 2.975506 -3.9886773 -0.097563565 2.4411569 -1.9108918 2.951585 2.078049 -1.5573752 2.0722594 -8.762746 -7.9149246 0.94128335 0.017059818 -3.923851 6.2335553 0.6991818 -7.8483653 1.7291539 7.39191 7.14546 10.060878 -0.039896905 -6.3688316 -0.55572546 6.5004544 -7.208301 1.2008454 -10.777371 -0.34366116 -5.024309 -8.761328 7.3428907 -8.0788145 0.18154164 -1.7556546 1.346343 4.211743 8.071469 2.0748794 -3.1935074 0.5892428 11.285371 17.150099 -7.32745 3.14047 5.235713 -1.7239484 -0.7847788 -13.512131 -7.6570344 -5.3993945 10.621765 8.651068 -5.7035885 2.8262217 -2.2284415 7.6310234 -0.9937889 3.88671 -0.00831984 11.808099 -5.717167 2.6239583 -11.535728 1.7068295 -0.44341046 -0.73518336 6.357055	Luminespib is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(2,4-dihydroxy-5-isopropylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxylic acid with the amino group of ethylamine. It has a role as a Hsp90 inhibitor, an antineoplastic agent and an angiogenesis inhibitor. It is a member of isoxazoles, a member of resorcinols, a member of morpholines, a monocarboxylic acid amide and an aromatic amide.
19844	-1.9050692 2.134311 -0.81527925 -1.9692094 -0.75211096 -5.17409 -3.3675709 -0.49172217 -0.77941954 0.9890914 4.86098 -4.0585203 1.288673 5.8712435 3.3134327 -0.0042609293 3.0317059 0.5797057 -6.4307537 3.9924595 -0.7456788 -1.634376 1.6993048 -3.5525913 -0.31850848 -1.8024786 -1.1369805 5.24157 -1.0843986 -1.9142408 0.8661101 -1.4310925 1.9641591 3.395689 0.20110327 2.7861066 -0.094702974 1.9200125 1.2205611 -0.20530558 -0.7447027 2.8618057 -0.72332734 -4.0387692 1.3430259 -3.6895242 3.4291651 -2.448754 0.84279096 3.5944881 4.0671473 -1.165523 1.8092778 2.4295273 0.23097253 0.5869664 -2.4578543 -2.8572416 -2.169798 -0.8646673 -1.6643457 -1.4946537 -1.6178598 2.56038 -0.5503663 -1.3937138 0.83031416 0.21249104 0.7030202 2.500445 0.82504964 0.7473563 -0.7931427 1.6954103 -1.3925204 -2.0137758 -5.31562 4.8384185 3.5692313 4.9363704 -0.38166153 -3.431234 -0.7204723 0.26137388 0.96747833 -1.730245 -1.945202 -2.075854 5.569783 -0.9913532 -1.6097993 -1.9588809 0.8678324 1.7819141 2.0012846 1.3356853 1.591197 -0.1210223 -1.5972649 -1.2804811 -0.39638793 -3.799299 -3.5818682 -2.4095263 1.711349 1.432396 -0.24487531 -5.6368446 0.93887705 1.3311875 -1.5738096 -2.276372 -3.1946821 -0.075304866 4.1076612 -1.1608784 2.0264838 0.53243405 0.22016099 1.3563166 2.0305061 -0.5239637 -2.0046434 -0.90484285 4.1829534 -4.6304193 3.550548 2.2041523 -1.4547944 1.744533 1.8480172 0.79833484 -5.280806 1.7917345 3.6819308 3.0298996 -1.4438899 -0.7873551 2.6768363 4.229941 -2.5738702 -0.7355108 -2.2307096 0.41974312 5.2495117 -4.7421722 -1.4949714 1.0437481 -3.1250038 2.1611474 3.9341512 -1.2172073 -6.659719 2.5171063 -0.9320916 2.3128636 3.0720274 0.3317567 1.8847349 -4.1007013 -3.3402634 -0.52195084 -0.81572974 -1.5005546 4.3338857 -2.4441972 6.3487616 3.994988 -3.7998586 -1.5371906 1.7135857 1.6151987 2.6750822 0.43558946 1.7978607 -1.2625498 3.0030437 2.4403353 -2.8779876 -0.26628682 3.3121128 -0.8095993 -3.7903464 -1.0923227 2.2252269 -1.3161191 -4.575402 2.1251829 -0.035861917 1.6197408 2.0351856 -1.1140846 1.360676 -1.0983667 -3.052907 -0.49505198 3.4864814 -1.3051329 0.23896219 -0.56751 -0.21457241 -2.9550216 1.5917426 2.682352 0.07880631 0.50488365 0.37531763 0.81636083 3.0848541 2.7468164 -1.5030887 2.5380294 0.21669833 -1.41113 2.1254895 0.6758763 -1.7369567 2.4231555 1.3981258 -1.0597415 2.7763934 -3.0875041 -3.3245292 0.44600278 -3.919686 -0.50270027 3.3254783 0.06578624 0.19779259 -2.1831987 2.7666492 5.5029826 -0.76014125 -2.104905 -1.099429 1.3819731 -1.3093059 0.35532737 -0.713951 -0.8673638 0.29801953 -0.89632154 -1.2835654 0.03003776 -0.7889865 -1.8000822 1.8702991 0.11222194 -1.776377 1.0887076 0.69979984 2.624803 2.2328727 -0.877237 -1.7481189 0.26191148 0.007128924 -2.467236 0.7939942 -2.4608722 -1.1096121 -2.5694633 -2.8657508 1.5948982 -2.700102 -0.39964548 -1.522893 0.8558541 0.3684823 1.6914918 0.9710627 -2.4898622 1.3444699 4.993508 4.636917 -2.4858139 1.8373973 2.2305536 1.2556403 0.20842046 -5.9270563 -3.153166 -3.9134488 3.5512903 3.2056494 -2.1176033 3.6224072 -0.7367575 2.7170546 -1.134206 1.6456673 1.1056759 4.5622797 -2.2057056 1.0190487 -2.4768605 0.48087662 -1.5071687 1.6048906 4.5613284	Methyl vanillate is a benzoate ester that is the methyl ester of vanillic acid. It has a role as an antioxidant and a plant metabolite. It is a benzoate ester, a member of phenols and an aromatic ether. It derives from a vanillic acid.
5281691	-3.1779346 1.9842637 -1.9684604 -2.8152523 0.33661768 -8.346123 -4.8275247 2.669697 0.9919477 0.76853997 8.7922 -9.522159 0.17190008 13.64077 8.553096 0.32296738 6.577675 -0.21985419 -13.26203 5.8358393 -4.0318627 -6.84871 1.1230386 -5.890845 2.4696538 -1.4177518 -0.91627085 9.133076 -3.321953 -1.9678557 -0.18438366 -0.46679482 5.16568 4.3581185 1.2307299 4.421048 -0.065376624 2.4437516 1.9266348 -2.498655 -0.7874391 1.7368758 -1.8776302 -8.3656435 3.648144 -2.657123 8.982554 -4.7640786 3.2179964 8.928729 6.488597 -0.20381275 3.045075 4.7676105 -1.9034572 2.9969308 -7.307974 -4.423077 -3.4254637 -2.0960026 -3.480004 -3.4610505 -2.4475882 1.7289162 -0.67628026 -1.7395848 1.5864526 2.6156492 -1.5437286 5.968683 4.3749046 -2.9633477 -0.8009429 1.6097809 -3.250324 -5.6000104 -7.641058 12.105302 8.786792 8.151331 0.8340722 -5.5927057 -0.27259412 -0.41215307 1.5838797 -1.0517458 -1.3486227 -3.226374 11.35052 -4.5451303 -1.682763 -7.4972796 -0.38804185 -0.13257562 3.2113292 1.2804375 2.3587961 0.23974554 -4.923692 0.69376993 -0.07529751 -8.569924 -8.62195 -2.1874065 6.0493217 2.169512 -0.37986857 -5.0239 2.7103298 -2.231884 -5.8747225 -1.4061832 -3.0387826 -0.075205356 8.070343 -4.515882 0.6821854 -2.446275 3.1072893 8.213235 5.1999536 0.7042163 -6.0129066 -3.124121 8.647344 -6.9613886 5.465744 5.3054347 -6.691521 2.285439 2.740602 1.7782848 -8.543813 0.28407314 11.480137 6.7437024 -2.5565274 -4.41174 4.22749 9.015436 -4.179349 -2.8019986 -2.7289848 5.92153 11.178239 -7.06595 -1.517623 0.47071975 -6.5093174 0.49457812 9.458035 -3.2996602 -15.725444 3.5435312 -4.795702 3.9346259 6.9987636 1.6242756 -0.30637234 -8.515565 -3.3198075 0.87592685 -1.5742333 -3.9467456 11.209391 -4.0262375 12.477533 5.3454275 -2.2790062 -5.1057224 0.5459125 3.1959803 6.836879 -3.1237931 1.4329418 -0.80023015 4.6136017 0.7726396 -4.467217 3.9737375 4.166608 -2.785091 -10.011054 -4.016864 4.0265164 -3.0653434 -6.199292 4.2215605 -0.44204742 1.6242085 5.352822 -1.1816155 1.3965976 0.8725127 -7.8693023 -0.6512048 4.1458564 -2.7587824 -2.3095553 -2.521071 1.6642615 -8.900213 2.7960374 3.3757374 -1.4542714 -0.69260937 -1.8313777 -1.9121602 4.9800467 2.094907 -3.155899 6.522818 -0.15814719 -0.42511976 4.116692 1.0171865 -1.5845423 5.765263 -1.4587973 -4.6963162 2.1183598 -8.536502 -5.5936737 -1.6361339 -5.9519706 -2.0950859 8.695345 -3.1907306 2.4334302 -6.4205117 4.7172217 9.54591 2.6228478 -2.4718235 -5.365557 -0.5049844 -2.6720273 0.8560668 -0.7388643 -3.5708125 0.91498935 -6.6846647 -5.486015 -0.208196 2.6608105 -1.7058617 3.9034739 -0.97995037 -2.4972668 1.9097915 0.561855 6.121604 4.432015 0.921231 -4.11064 -0.8780913 2.5100918 -7.402497 2.194513 -6.375727 -0.614717 -6.547393 -5.7363086 5.148996 -7.9701824 0.32128274 -0.4249854 1.0353581 0.91458833 5.7597795 5.3401003 -3.570591 -0.6359194 11.898236 10.046859 -1.7677827 5.3435707 5.5273232 3.3534443 -1.3635733 -10.264903 -7.326491 -6.277209 6.616118 6.72403 -6.401233 3.7248774 -0.10137533 8.287146 2.4520779 0.3426988 0.80379283 8.040047 -1.9127476 2.7570832 -4.9182115 2.7627952 -2.7342467 2.9833148 4.2701387	Rhamnetin is a monomethoxyflavone that is quercetin methylated at position 7. It has a role as a metabolite, an antioxidant and an anti-inflammatory agent. It is a monomethoxyflavone and a tetrahydroxyflavone. It derives from a quercetin.
15736	-3.4145837 3.5165374 -2.2909005 -2.9863756 2.8884532 -3.8244872 -6.296043 3.505157 -5.930527 3.2476695 4.461845 -5.0459056 -0.5388759 6.6561103 3.1105192 -1.7470653 -0.14469507 0.66399807 -9.04172 3.1611066 -5.011346 0.07799834 -1.0200175 -6.1712475 1.5963846 0.5699779 -4.0221562 7.2018833 -0.88792825 -5.7586465 -0.18447949 -3.4933035 0.39543426 2.126373 1.8561448 1.9151149 1.7876871 6.4205933 -3.462312 -2.7719288 -5.3151674 -0.5241942 1.4803728 -4.462352 -4.811207 -2.5935743 6.810115 -2.8232431 -0.5255682 4.156889 6.0371304 -2.3077538 4.5674214 -0.39038998 -2.444129 -2.9075797 -3.702937 -4.1737247 -5.356984 -0.29857776 -3.15532 1.2237797 1.05126 3.997775 1.3187279 3.1284459 -2.1644773 -4.572422 -1.1578095 3.6190271 -1.23579 3.6074054 -2.1169329 3.058516 -2.8594546 0.80138755 -2.737501 5.3363714 5.857036 6.027894 1.8380258 -2.1193697 1.4696608 -0.6837521 -4.0759735 -3.559985 4.7297673 -1.3412646 8.267695 0.23322734 -1.2218101 -6.6712027 0.19463488 -0.64981127 -0.50551695 2.2526262 -1.8823506 -0.7868839 -2.4976196 0.13327095 0.430602 -1.7333236 -4.8314905 -3.1357918 1.1276727 3.0714405 0.80673826 -4.135006 0.38923827 2.9053214 -4.4296637 -5.397685 -6.30586 -2.592167 7.344347 -1.968064 4.8458657 1.3795134 -0.69922113 4.721018 1.7979901 -0.60571486 -6.1384134 0.5792115 5.848382 -8.911478 5.042338 5.071393 0.5122777 2.1616127 6.4553266 -3.1410806 -7.8420954 2.7703009 3.9431152 3.3629966 -0.79717886 -4.3948994 1.6840017 1.0987004 -5.0095916 1.2447908 1.2568004 1.6244682 8.600734 -3.5801194 0.9013563 3.702335 -7.930185 2.6207736 7.71474 -6.3779163 -11.909573 0.9597331 -1.6130445 0.039849974 3.428032 0.24575317 1.5651904 -5.972095 0.85362613 -1.3828762 -5.0992455 -2.917209 3.882009 -1.3761276 8.269776 4.210607 -2.2038803 -0.44230175 2.4457037 0.64377385 5.2988267 -0.5735266 3.5600548 -4.9885893 4.6402907 -2.065673 -7.733852 -2.522852 5.2102485 0.9217033 -3.1300042 -3.5158758 3.2074456 0.095800914 -6.8813033 3.756128 -0.5176961 0.22080468 6.537489 -0.17927328 -2.8790116 0.17016551 -5.16905 -2.6590106 2.6377382 0.8068046 -0.9084948 1.573149 0.22355443 -8.535902 4.1764636 2.585348 4.1907644 -0.7362385 -1.2278411 -1.1203704 3.5609019 2.7135923 -4.005092 5.0005407 1.8373659 -0.040270068 2.730293 1.9737563 -2.2451887 5.5896244 0.057184435 -2.229108 3.7280254 -8.222928 -4.517822 -2.1530724 -8.787443 -0.2082833 3.7653525 -3.1285148 1.7484865 -1.3632627 4.467046 7.7181606 2.4817379 -0.633654 -1.5605228 -0.67429566 -0.48566037 0.08373216 -1.0700696 0.49641797 2.5948951 -4.5255213 -1.2494638 -0.3245422 -1.2362535 -1.8668395 2.233057 1.1499815 -4.9731545 2.6297088 2.3489022 6.7971864 6.3081846 1.2831348 -3.3040464 0.53658515 3.9053617 -6.331075 1.2119346 -4.5487947 -0.24222279 0.8464458 -4.3588653 -1.0776758 -3.1800053 -0.8402183 -3.6967347 0.6832119 2.8288565 3.8087277 2.0662875 -6.0050764 1.5767198 8.390273 12.491908 -4.6473145 1.805399 3.2495205 -1.9594445 -2.8140051 -7.1256485 -10.28497 -7.8509393 4.619556 3.3275776 -2.515415 4.414887 -2.80875 4.944924 -0.16021469 0.6475734 1.6859858 7.63747 -6.371604 3.1171203 -6.0918446 0.70056295 3.8329823 2.9610596 2.8912265	Bromazine hydrochloride is the hydrochloride salt of bromazine. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has a role as a histamine antagonist, an antimicrobial agent, a muscarinic antagonist and a H1-receptor antagonist. It is a hydrochloride and an organobromine compound.
131953082	1.2980008 10.071899 0.75927806 -9.338874 3.8808277 -11.955647 -6.07192 8.839411 -3.8970344 4.5513616 9.433627 -9.44008 1.2398905 -2.6187215 -0.0839896 -5.2954082 -1.6621379 0.19945234 -10.261974 5.7733183 -10.527256 -10.601478 -4.3633437 -12.201706 -4.6622157 4.1020737 4.214798 6.0689836 -5.626608 -9.171987 -3.2259645 -5.881374 2.6972454 7.0887904 1.8832783 9.583795 -1.7427421 11.811968 0.8192149 10.260184 -5.7117214 -4.4013124 -1.011423 -0.27938783 -8.318096 2.092831 5.0127006 -0.025491014 -5.803734 5.69486 9.681265 1.3527546 4.788697 8.027489 4.8668156 -4.503409 5.4145226 -0.4015818 -4.693894 -2.4321144 1.7121189 -2.1562493 5.9934826 1.7788078 -1.0245755 4.835781 6.1597333 4.0485373 0.3074298 1.3712685 2.589425 0.25213927 -4.445514 4.338341 -5.059133 -4.1521115 -4.005875 2.7818887 9.193709 3.775052 -7.135258 -10.933249 -4.496488 5.0495305 5.731437 -6.2204723 -1.798987 5.0407777 8.395144 0.8523011 -1.1820481 1.3354189 -0.1930514 5.3147573 -1.6016979 0.8554523 4.6768017 -5.5516925 -3.8844998 4.2477922 0.39395437 4.0217004 -6.112654 -3.8997493 -3.9745085 -1.8885503 -1.1062145 -5.0209355 4.9050226 6.4654446 -12.586214 -2.3749573 -6.04538 1.3649669 3.2367227 -4.507804 -3.2292879 2.9755387 1.4329736 9.9565525 8.228305 -0.99978435 -8.958556 -7.3586416 8.212943 -8.635247 10.851351 10.954459 -2.4395695 5.270402 6.777769 -5.4730062 -7.110159 7.746717 5.234172 0.8456962 -0.7123216 -7.6436305 15.426579 2.3691483 1.6072106 -3.2571306 1.1106237 9.540808 12.90161 -11.204087 -2.9217217 12.779756 -8.344459 0.6478418 7.493365 -2.7723734 -6.432581 -0.28393146 -1.3627595 1.4626145 10.771896 5.089292 6.725678 -2.5017257 -11.9872875 0.04243712 -9.145514 -4.9018373 6.5920563 -7.1500874 12.016416 7.69265 -10.306586 -3.6342044 1.9555596 4.157377 6.266083 -4.047308 4.8797503 -3.5579498 17.15153 9.349417 -12.316027 -7.5249457 7.2070823 -2.0377111 -7.7772846 1.229023 5.702887 6.376748 -5.880392 3.3513763 2.7869136 4.421445 10.003272 8.416756 -1.4550788 -4.495745 -11.147832 0.5890902 4.1648316 3.38141 1.054722 -2.7658167 -9.481779 -8.737608 5.7996793 7.7287674 -1.3072841 -3.816519 4.211213 1.7018342 5.8356104 7.4443793 -3.4771678 6.186908 1.1889156 -0.49002543 4.5148644 -0.8382872 -7.6473784 -1.7039676 1.8815551 -1.0809265 1.7044685 1.7891861 -8.57335 1.107309 -9.732173 -0.5740566 8.242758 -2.2215295 -2.5094056 -1.8155046 -1.8052993 7.322243 -5.1713777 -3.4580255 2.4081373 3.691272 1.964494 2.3554375 2.0928688 2.5673563 5.4849477 -3.9702282 -3.5900593 0.52779114 4.426414 -4.087493 6.383459 -0.6768038 -7.153708 6.618807 7.285202 7.120728 6.026523 -0.43523797 -8.911385 -4.8082795 10.921031 -8.918125 1.2085904 -9.245956 4.640659 -9.032794 -0.9208266 2.0136428 -1.2603067 -0.8988448 2.6669135 4.4981046 8.699086 -0.14867702 -0.82767856 2.8853412 9.530101 9.753345 13.532743 -2.6358063 3.2223182 -0.5434798 1.9667548 -0.91806465 -10.102345 -3.811531 -2.7286432 2.0158656 10.661747 -1.9978645 2.4246635 0.392712 5.168108 -2.3774939 14.720789 1.0499332 7.264156 -4.4516554 5.709641 -6.73045 2.806872 0.20909315 6.1229076 5.1817174	DNP-N-GKbetaA-OH is a tripeptide comprising in sequence glycyl, lysyl and beta-alanyl residues, to the nitrogen of the glycyl residue of which is linked a 2,4-dinitrophenyl moiety. It has a role as a peptide probe.
23724477	-1.9929447 13.49258 -0.30130067 2.7298458 3.543597 -30.037785 1.9529965 7.59195 15.510399 5.398501 7.5063066 -10.435219 -8.567264 14.187042 7.5390058 -6.557401 4.7639494 -5.1466374 -32.546093 18.017925 -14.483039 -17.36565 -14.541337 -7.625516 -11.23374 -1.578565 -0.2506878 11.876587 -5.7946067 -8.790496 -1.8887768 -0.6397127 4.180398 13.595445 18.069372 5.1380305 -1.3418941 13.217027 -0.7551401 -5.032724 -9.452563 9.122024 -0.3372506 -1.0651772 -12.202801 -0.5009294 5.863947 2.24053 -2.069982 17.681921 14.333142 -1.4426099 12.646817 8.889356 14.000086 -1.020862 -8.3386545 4.194997 -9.65209 -6.8265185 6.4652834 -6.399605 4.4149995 8.978349 -12.148866 3.1705773 5.286314 4.580181 6.3793473 -4.0117154 5.17521 4.16949 -13.608791 6.2718315 -1.537759 -6.0637436 -23.189306 17.34132 5.294894 9.518393 -6.0488033 -12.404333 -3.0595992 5.2140603 0.46778208 -4.242777 8.244474 6.750346 12.754063 -6.702374 -2.8541842 -2.6139555 0.45108908 6.2496076 -5.306459 -1.8861127 17.947802 -4.3594103 1.8939644 -1.1955385 3.9705846 4.334776 -19.881998 -0.29031113 7.8795586 0.7289025 -0.30352914 -4.6880484 4.230561 12.0808525 -18.025003 -0.0012667179 0.20998189 -2.8115048 17.063885 -5.4146504 -1.5839262 3.967965 10.800222 13.991854 14.7181835 1.6337637 -22.28493 -8.459526 12.895647 -20.258364 26.141068 9.887199 -7.447156 15.515034 5.603847 3.6230085 -16.45901 20.740404 26.740551 2.787151 14.629869 -2.5458326 19.027908 18.749159 -5.2285037 -3.1374266 2.3121777 6.3860126 31.675972 -9.049332 -8.456787 24.192675 -14.635034 1.1353694 15.963321 0.011027753 -15.701761 -1.4032222 -0.76519203 8.486245 21.57182 11.952578 20.943092 -6.9222784 -16.280645 1.050368 -21.941465 0.7442461 6.1049085 -9.271922 33.90957 7.7754035 -17.037695 -3.9870162 13.831221 12.940711 14.061448 -4.823549 -2.8883517 -1.1764047 22.90441 14.578937 1.7372715 1.9732995 -8.593605 6.87029 -11.318658 -0.05079838 7.8091598 -0.9975032 2.0438032 -6.4140506 4.101104 -4.479205 13.73209 9.558393 8.590525 4.5543036 -2.2164097 5.824778 8.163398 -1.8876975 -5.0627127 -0.15633106 -7.896502 -12.262297 12.5068865 17.589197 10.049637 6.749463 -0.2039322 -2.079476 5.4433093 14.204026 1.762044 -1.335238 -8.07336 1.7548175 -1.7436881 9.258185 -1.6794057 1.1736432 5.072884 -6.1886477 -8.004345 -7.730356 -8.123614 8.212975 -6.3566194 -14.202794 -9.775324 4.345027 5.6027584 1.6786085 0.7869441 11.127965 1.6687834 3.6145449 -5.290279 -1.158117 15.794301 -1.3502536 -16.139032 -8.020159 0.9458029 -4.979765 -4.0274963 -2.8720295 7.8083935 -0.40554774 6.531076 -10.44508 -4.276537 -3.5687718 6.815466 8.133361 0.2187853 4.4670806 0.16335686 10.540314 -0.38808182 -19.159817 -6.3608284 2.2724156 -4.9844127 -6.4419813 0.7548638 -0.036732286 1.2266507 -9.034374 5.8326306 5.751058 6.0232 -0.15221424 2.5880914 0.5559252 4.209742 1.564318 21.871979 12.701819 -0.41876543 -12.292144 7.4934745 3.8630538 -1.7331446 -8.156663 -4.512916 5.311483 14.443281 -15.952124 -0.46030167 -7.4122453 15.351128 2.090116 9.521323 -12.234593 22.381493 -7.192319 3.1131966 -14.641794 -7.4977565 -2.1175332 10.99054 7.774825	UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate is a UDP-N-acetyl-D-galactosamine 4,6-bissulfate in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate(4-).
194695	-0.284474 2.7109003 -1.0597318 -2.5805492 -1.6721445 -4.9420676 0.26405385 2.9672487 -1.9555302 1.4643269 0.86115634 -5.1458077 0.35505164 -2.1636024 -1.7928401 -2.4037392 -0.14444324 0.17090432 -5.4084663 2.46124 -2.8644283 -4.616552 -1.6419133 -5.0975018 -1.4924159 2.1647742 1.4689704 1.9940374 -2.5594301 -4.434602 -1.2465866 -1.7544937 1.818409 4.052652 1.8803183 3.395453 -1.2883776 3.9396884 0.9941431 5.9034443 -2.317637 0.53095764 -0.2523497 -0.67585605 -5.2518954 1.4951023 -0.9113322 1.5948527 -2.6005878 2.5063205 3.2539113 1.3349934 0.27470347 2.694596 2.8156056 0.35987377 0.53300685 -0.35583702 0.6478274 -1.4857156 -0.48369992 -3.8806522 2.54669 4.138874 -3.3354623 2.7366495 2.2865012 1.2862129 0.74237925 1.2598553 2.3703806 3.3381336 -3.956618 0.2180025 -2.0434759 -1.6217093 -2.4725583 0.49175987 0.4282517 3.084742 -3.9312522 -3.3407748 -0.44738156 2.783358 2.5385075 -2.674225 -0.636154 2.791635 2.3696806 -0.14628786 -0.35556102 0.92606705 0.6139121 3.033307 -0.7571615 0.8341001 1.3654498 -2.1286118 -2.2439625 0.064817354 2.389124 0.7363482 -2.8792946 -2.7303078 -1.8910787 -0.7491648 -1.7844003 0.42613873 -0.20306277 2.2702515 -0.6136682 -0.8794501 -3.8836384 -0.15241872 0.33603337 -0.8282194 2.1359172 2.950477 1.8330183 3.741487 0.78999114 0.4775797 -3.3660405 -1.2901312 -0.14726225 -2.2555575 4.612738 4.99392 -1.3691154 0.42486268 4.53477 0.38742974 -3.4767654 2.1570442 4.230107 -0.06968163 -0.48113847 0.65655077 8.1984005 -0.2628679 -1.0111448 0.34809533 -0.038700327 3.8018522 5.9958687 -6.6741176 -2.7758121 3.4026787 -1.7775719 1.669721 1.1878121 -0.98902005 -4.095003 0.78629243 0.4362998 1.9566413 5.907551 3.1714747 4.1744027 -0.7517923 -5.617794 1.1129695 -0.8640854 -3.0716908 0.6571534 -3.779341 6.5095625 3.2834284 -2.8388648 0.70702374 -0.11948125 2.5689855 1.9460169 0.26636955 -0.33268052 -0.7479689 7.377367 4.088696 -4.1836896 -5.811245 3.2022214 -2.3137465 -5.0346584 0.7756758 3.5218818 2.498687 -3.0289047 -0.1648134 2.1140265 1.9321077 3.976862 4.450846 2.2004821 -2.4745712 -1.9278443 1.3949071 2.2742217 2.2408564 1.1957366 -1.5604024 -5.1621222 -0.8235659 0.98133105 2.5195758 -0.37992093 -2.04427 2.7101543 0.57843274 3.106856 2.475012 1.0856078 1.2139518 0.80757254 -1.3724046 3.5310528 -0.17546503 -4.125812 -1.3133504 4.7779417 -0.43656603 -1.2531271 3.2576845 -3.6817136 3.1004899 -7.197406 0.88956577 -2.581673 2.488295 -3.372198 2.8460405 0.6414829 3.060454 -3.9443967 -2.3706493 0.8802098 0.92160517 3.1126804 -0.8849758 -1.8828914 -1.3566786 0.30339134 0.32312703 -0.4877365 0.10767733 0.51445574 -3.597892 -0.76877534 -0.8714572 -2.7256954 0.5903758 4.372534 1.2596364 -1.8456911 2.120122 -1.2999884 0.29508862 3.809562 -3.155377 0.22731796 -0.823007 -0.13591622 -4.855566 -0.2474347 -1.2095126 0.7480091 0.609662 3.1173952 -0.27373603 2.609016 -2.8747537 -2.5322094 0.95915806 2.5790856 2.989695 2.8323295 0.88945794 -1.9232478 -1.4074914 -1.189116 -1.4808357 -3.614361 0.017437823 1.2945708 -0.9610148 2.7744992 -1.3386447 0.96830577 0.70053583 2.32889 0.30902374 6.0143566 -1.5974189 2.4903238 -1.5878929 -0.67671984 -3.753962 1.7247689 -0.06992015 3.8890202 2.6769853	(S)-2-amino-6-oxopimelic acid is an oxo dicarboxylic acid. It derives from a pimelic acid. It is a conjugate acid of a (S)-2-amino-6-oxopimelate.
9543069	-0.8975096 0.39117378 1.0030706 -0.909823 0.69964015 -3.9617722 -0.6236562 2.535409 -0.83003914 3.8414667 3.5677805 -2.8632274 -0.392512 0.1698173 1.8111893 -4.10059 -0.9148938 -1.5661192 -3.9903224 1.7620825 -3.717059 -2.3946276 -3.1879423 -4.7713265 -0.17652933 1.5817603 1.9302028 3.921903 -4.066613 -2.7923503 -3.0495856 -2.261404 -0.93974507 3.989315 1.1025684 2.3578432 -2.4259765 4.7815695 -0.6123492 1.4405296 -0.4215411 -1.4284933 2.6352448 2.257727 -4.147385 0.24349558 2.4429152 -0.7017271 -2.2101245 2.8369908 2.7606134 0.72322696 3.326803 3.6092281 0.9887936 -0.04987575 -0.47541064 -0.09028437 -0.7727754 -2.1822383 0.2944165 -1.8928838 -0.024671338 1.9104095 -2.981026 1.0740625 1.1441388 0.15342632 0.11906849 1.0957637 1.931176 -0.22384171 -1.5632921 -0.24795698 -1.8573546 -1.8672925 -2.927876 2.1017232 1.780967 1.972564 -0.97254324 -1.2897121 -1.8015078 2.0904794 1.1740215 -1.2883208 -2.5238354 1.961791 2.5244849 0.6962011 -0.76559305 1.8752246 -0.79747045 2.6074119 -1.5110905 -0.15179418 3.4646556 -2.1725657 -0.5671429 2.00809 -1.695249 2.0769987 -2.2987742 1.1426831 -2.0278533 -0.1893238 -0.91183054 -1.2089901 1.3322965 2.3865435 -4.6019683 -0.05385352 -2.4962814 -1.2649982 -0.15379909 0.12041813 0.4952883 0.5149212 -0.5144222 5.9543467 2.3218305 1.0222411 -1.9901943 -2.1655505 1.3546245 -2.54667 5.115489 0.1446558 0.78751045 2.467419 3.6992142 -1.2250855 -1.3333702 3.8099136 0.9010767 -0.4313451 2.0089405 0.106618345 4.830348 2.8670566 -2.339864 0.16859227 0.039389312 2.4692614 5.736017 -2.4548063 -2.1482954 4.024461 -1.2991757 0.0649946 1.1779032 -1.7799829 -0.42911056 -1.1217854 -0.06253491 -0.3237088 0.84022474 1.1695436 3.3129728 -1.1182566 -3.641115 0.9262856 -2.4457865 -1.3195916 0.9901075 -2.098671 1.970355 2.4009666 -3.8676019 0.9702915 1.5965711 1.8112127 1.704063 0.3906448 -0.3083867 -0.25696677 5.7473917 4.5707827 -1.7715765 -2.8361938 1.081837 2.4799056 -2.4283211 0.22902954 1.1444489 2.899321 -1.7985396 0.6580842 1.1690538 1.2158426 3.378988 4.351271 1.4044309 0.04927355 -2.2213838 -0.8806637 2.1952808 1.7270209 0.5689407 -0.7220959 -3.6470234 -4.7093697 2.5695152 4.4081907 -0.38338247 0.58957905 0.6287292 0.12599456 1.5612347 2.2002928 -2.409031 0.031637385 0.085069574 -0.88783354 2.819278 0.030872896 -1.7526495 -1.4660757 -0.037223577 0.31415483 -1.258895 2.4918325 -3.288312 1.6502773 -3.876299 -1.3364112 0.39692673 1.7964537 -0.64222455 1.4026295 0.30608904 3.0637178 -2.0073519 -0.4908993 0.6801288 0.8174763 2.694885 -0.4911837 -1.6694148 -0.98638165 1.8855207 0.24961641 -0.34750512 -1.3648121 -0.5228191 -0.08371076 4.258161 -1.6066715 -2.740017 -0.16661303 2.4519427 1.470951 1.3150511 -0.28016782 -2.611307 -1.1712797 2.0276864 -2.8024344 -0.6519133 -2.2267065 2.3210998 -3.3576279 -0.38271818 -0.35139316 0.96432716 -0.48296988 2.1093657 1.7983818 3.0469515 0.6400031 -0.65498877 -1.3781475 3.0686188 5.854248 4.3673635 0.5479088 -0.23755749 -1.8191193 1.5786511 -2.5973225 -3.2605643 -0.54353887 -1.8735956 0.72577 5.2623434 -1.673381 2.4166417 0.55905247 4.64844 1.4948604 7.0598946 0.0036457935 2.6812696 -1.1018797 0.9681153 -3.0908396 -0.11632868 0.886328 3.506944 1.7500045	2-oxopropyl-CoM(1-) is conjugate base of 2-oxopropyl-coenzyme M arising from deprotonation of the sulfonate function. It is a conjugate base of a 2-oxopropyl-CoM.
721472	-1.9449477 6.0571675 -0.98607594 -4.9556375 0.53495306 -8.131948 -5.0860186 3.7082522 -6.1678495 2.0489004 4.6903934 -3.9289508 0.7199759 2.3399532 2.7559018 -2.8216093 1.309746 0.80884975 -6.502592 4.1942415 -5.426839 -1.3496609 -0.82187235 -6.187749 0.28299734 -1.0522728 0.23415744 4.5015945 -1.9097736 -5.583831 -2.2273586 -2.8761618 1.9915439 1.9835691 -1.2380592 4.899902 3.514534 1.9172485 0.3357514 3.6957638 -3.9997227 2.470365 2.192217 -2.348202 -5.3582745 -2.7174983 5.4390907 -1.6749852 -2.8046806 3.4655528 7.0716057 1.8092471 1.4609118 3.0962772 -0.4374538 -1.8285264 -1.0637752 -3.7067828 -4.314595 0.64930534 0.11226309 -0.71660507 1.7536697 2.2882152 -2.6771946 4.728744 -0.4880215 -0.4513798 -0.71416986 2.440508 -0.39283487 4.581865 -3.7920675 1.5628152 -2.4867759 -0.79880667 -3.2326295 2.6019113 1.8660722 6.377611 -0.1912925 -3.4827485 1.1245122 1.4016907 -1.3838512 -2.9150164 1.8515499 -1.548805 5.21643 0.650112 -0.14140816 -5.3143806 -0.786833 2.8711796 0.28436476 0.46961942 -0.73488593 -1.0450301 -8.171611 -0.6730996 -2.0493271 -0.7197347 -4.3155503 -4.3082 2.656319 -0.27505082 -0.38285106 -3.6391885 1.116155 1.637761 -1.6563424 -6.1408243 -5.2032275 -1.1989785 3.571097 -3.7232556 4.7202077 3.3822978 0.33815753 4.5720687 -0.032843508 -1.1047873 -4.0976725 -0.9230693 7.6552224 -5.6230016 4.359353 7.2235947 1.2163115 -0.27367225 7.251089 1.7222736 -7.2195077 3.8303728 4.505511 1.9778872 -4.174687 -6.0984917 2.3871257 2.0428452 -1.4102944 -0.37871802 0.7105484 4.790866 10.515936 -7.410834 -0.4804259 1.2247046 -5.6642003 2.1132941 8.887368 -6.1289496 -9.49273 2.2764647 -1.1151997 -0.14067012 3.5283523 -0.61723673 2.521674 -6.7874484 -3.685767 -0.95879215 -3.0771265 -3.807183 3.6666658 -3.7057376 11.338099 3.1151435 -3.7189264 -3.1522207 -1.4405502 -1.1319222 5.4675574 0.55505043 2.9005415 -4.6551857 7.1476855 2.026259 -8.841035 -5.0294085 9.370533 -0.9988093 -5.8677855 1.4512478 4.4141474 2.9865057 -6.8477507 2.7860124 -1.2362199 1.4893043 7.7851224 -1.0157053 0.455138 -4.5447793 -5.460797 -1.7077302 3.9792738 1.918099 -0.08106988 -1.3539319 -2.1868725 -8.966271 0.80328107 3.7197042 0.07520947 -0.12902285 3.6955419 -0.56189585 6.2757597 4.0408716 0.040894657 5.861102 1.6421962 0.48973352 5.1946545 1.459804 -6.1223087 1.4232101 1.3954388 -2.6184585 1.9439377 -4.8214707 -6.3318615 -1.4771297 -7.8308773 1.8856823 4.5719748 -0.09420896 -1.7415929 -0.65238065 1.235111 7.3808837 -0.5013623 -1.4819586 -1.2902762 0.6936778 -2.2452483 -0.051436566 0.37760067 0.061420903 0.76576126 -2.6898572 -3.1454387 0.22645763 -0.87057513 -4.612173 2.1777775 -0.76487064 -5.943994 3.2022948 3.5935051 6.754383 2.5622096 -0.35152817 -4.9281225 0.33965692 5.488995 -3.1364236 1.1454163 -4.9058905 -1.0070107 -3.2798376 -4.767653 1.760564 -4.7005715 -1.7852983 -1.1439488 1.8716692 2.0234725 2.3863506 0.79307944 -1.175828 2.676692 7.983877 9.436841 -4.659444 1.5055985 4.825615 -2.0199106 -0.30701745 -6.913697 -5.676104 -3.6060638 6.6867323 4.3897777 -1.577042 5.123447 -0.6087963 3.9424713 -1.4696299 5.1592975 0.41686603 5.1746492 -3.194844 0.66668344 -3.9525054 1.6491505 -0.057491444 1.8862134 4.3711233	N-benzoyl-D-phenylalanine is a D-phenylalanine derivative that is D-phenylalanine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It has a role as an insulin secretagogue and a hypoglycemic agent. It is a D-phenylalanine derivative and a 2-(benzoylamino)-3-phenylpropanoic acid. It is an enantiomer of a N-benzoyl-L-phenylalanine.
444523	-0.15362518 3.9463775 -3.5291452 -5.3938384 -0.91929054 -7.9846935 -3.4660652 1.7839866 -5.470352 2.9928207 3.608811 -10.367469 0.6874247 -2.9928129 -2.4952068 -3.5277405 -0.50269467 -2.402683 -9.498447 3.3129966 -5.6894546 -3.0115328 -2.3438191 -5.9013867 -2.8928947 1.7076161 1.0151579 4.386281 -4.2131033 -6.0408316 0.31900117 -1.357801 -0.2441075 6.2546253 4.1372995 1.9533944 -4.7731543 2.998142 0.6188561 6.8665533 -3.2389455 -0.08702434 -3.438019 -0.97138935 -8.53301 -1.24472 -0.96317065 1.0683446 -3.3457606 4.649763 3.8885021 2.038409 -0.49154276 2.9882007 3.628591 0.09808849 1.5577579 0.11472981 -1.4906827 -3.9169073 0.18545437 -5.2788167 5.7995825 5.5407896 -4.11819 4.3083453 5.212495 4.214631 -1.5928884 1.2326273 2.2707353 5.357117 -8.601631 -0.8543578 -3.4488187 -1.7013447 -3.487219 0.36767328 1.4027861 8.312416 -6.315933 -3.2764904 -5.4641967 7.396489 3.3399298 -4.2574167 0.17824095 3.6591477 6.662641 -0.18223941 -1.7509451 0.1720625 -2.6474445 3.3593957 -2.1257727 1.9485935 -0.37491536 -1.7140982 -2.551209 3.147004 3.7302976 1.9605222 -3.4371 -2.2533014 1.0308696 -3.1070054 -0.75355816 0.74157864 -1.8502748 4.0444517 -4.2771206 -2.2432158 -5.6658435 1.7034667 2.7710683 -2.7447026 3.4175584 3.3680346 1.9259814 5.1630545 1.9520463 -0.8377241 -4.104214 0.35893416 0.8977595 -4.9655643 8.072948 9.291262 0.389109 0.86893314 9.276302 -0.8688985 -3.5595214 4.957059 3.2546952 -3.644017 -2.6833634 0.9698491 10.160318 -1.208991 -2.1426885 -2.7434635 1.4759463 3.532777 7.8887897 -8.081137 -3.3059273 5.6958175 -5.9799566 -0.28175095 1.7586666 -0.91570234 -2.9540474 2.2240248 0.34991375 0.4003004 5.178925 4.51045 5.4518785 -2.2922246 -5.8677053 -0.43014336 -1.5491039 -5.255785 2.1699827 -4.3456087 9.074997 3.5791388 -2.2560515 -0.93191993 -3.467726 5.131256 1.5249119 1.6922286 -0.56265664 -3.743213 9.104743 6.323195 -8.619994 -11.609604 4.2592936 -2.0381086 -4.5232935 0.22755998 5.7536654 3.696259 -2.2874186 -0.6081847 5.1720266 5.619455 8.023852 6.45132 2.005864 -3.5851972 -3.5902023 1.2253239 3.240397 2.8071666 2.6848912 -1.6945951 -4.851811 -3.1998413 1.386483 3.8216014 -0.30660656 -2.3918836 3.9917066 2.7508965 4.445804 2.7050042 0.41759524 0.6988013 0.4760788 -1.3752437 2.1245027 3.3568058 -4.1961913 0.26056153 4.4050245 0.70585454 -0.814008 -0.5684127 -3.3088758 2.591342 -9.722688 2.0225496 -3.995205 -1.0658605 -6.9445276 5.264925 -0.6019049 2.7944784 -6.768889 -2.1070187 2.3556728 3.486449 4.266664 -1.0973579 0.27810118 -0.8795171 1.4780251 1.4170064 0.6758894 0.295579 0.32544217 -2.91055 -0.029532485 -1.2417628 -1.5663229 2.7074263 5.8934073 0.4568475 -2.1666234 5.0840454 -1.1883392 3.361323 4.172623 -4.3135123 1.3567535 0.33901235 1.3849367 -4.3732476 -1.5230185 -0.47942245 3.124697 1.324287 2.7486382 4.2541685 4.2821875 -2.5277781 -4.4264793 -0.8198026 2.0992932 2.3530242 3.7876487 -0.3306169 0.024956036 0.93196774 -0.5909747 -1.0644867 -3.5725305 -2.7298582 -0.2830549 0.5027373 5.8776474 -1.226372 0.9090384 0.73760843 1.3212872 -1.8544743 7.411602 -2.551338 3.5637946 -3.8787425 -1.4788389 -6.488617 0.6920123 1.247432 3.163215 3.297532	Val-Arg is a dipeptide formed from L-valine and L-asparagine residues. It has a role as a metabolite. It derives from a L-valine and a L-asparagine.
86289156	6.868782 10.174234 4.9796863 -12.636475 3.840956 -8.936502 -5.757488 10.932701 -8.824499 7.1898513 13.4815645 -13.308851 2.262727 -4.5086083 -2.848205 -8.467274 -2.0248082 11.214995 -17.069143 -0.8431828 -10.771465 -6.04005 -0.5681687 -22.15084 -6.960802 13.017534 -0.17706245 16.48693 -11.6221695 -9.917811 0.8824799 -8.408355 -2.9955065 10.104545 14.674771 10.531292 -7.560854 25.379196 -4.492949 10.701409 -5.7440114 -16.003576 -2.5576494 -6.6642914 -18.137835 1.4028001 -2.1026237 4.464113 -2.4945812 9.431062 15.694946 5.827483 11.630879 9.456561 9.644501 -14.202413 2.0048723 -3.5790226 -1.763093 -6.9180627 -2.2663066 -19.135822 1.840202 22.825655 11.96115 1.8327816 0.057724357 -4.178749 9.028845 -4.5833225 -0.15978146 -2.070928 -9.441703 10.549602 -4.2261167 2.4285862 -4.3321495 11.632791 3.6076849 2.8335729 -11.322356 -3.8016157 0.51789176 10.404914 2.4523854 -0.40909153 8.232917 7.222011 23.29478 -11.103146 3.9535847 10.607024 11.35969 -4.2035975 -1.6410835 -1.4452776 6.25198 -1.5487998 12.021424 13.175362 11.352111 9.178437 -9.270847 -1.9804548 -17.766838 7.95059 4.3054714 -0.053405106 7.76814 18.130075 -10.271954 8.117985 -15.54712 -2.349392 4.428412 1.2713287 -5.269934 4.560248 12.029359 15.967133 23.501545 5.174909 -14.077228 -0.91140777 8.957726 -29.537521 15.695083 21.37392 2.6160698 13.992876 21.030403 -13.104079 -8.227593 9.420498 14.231338 -3.8405488 9.932033 5.0242314 24.081385 1.2077461 -11.40352 1.7608733 -0.11770064 8.341053 20.564384 -27.807972 -7.392285 22.330717 -15.731043 2.4322274 6.3749 1.5179498 -13.244036 2.9152784 -8.856176 7.7617016 10.536227 20.640669 27.212965 -2.0317686 -18.250267 4.9497447 -11.790889 -13.341409 14.7885895 0.37234625 10.545863 16.291195 -11.477126 13.7551985 10.097055 16.566513 -2.1741974 0.36163437 -5.0599046 -2.4593143 25.749758 8.49141 -17.784836 -22.269213 1.1124846 3.9324021 -8.410178 1.0525975 11.558983 7.892137 -2.529877 1.2143371 10.231266 14.915479 3.08535 25.009348 -4.1802883 -0.89974284 -2.22585 1.9765104 3.1145735 11.316643 6.7370048 3.2786908 -14.881208 -1.8882875 7.460626 7.675819 5.145861 -11.345165 1.2274578 0.53614926 1.468425 3.439072 -9.68207 -2.7053947 8.5067005 -16.706278 -1.1136138 -2.5157883 -10.052183 -2.1322231 18.532358 -5.2657685 -7.1085052 10.409606 -10.252282 9.065768 -32.560513 2.4620051 -9.025706 -0.53556556 -11.404185 11.443773 1.2398398 5.8018456 -9.131349 -9.0943 2.4844854 0.6189963 22.699362 -1.393864 -8.037964 0.7118597 -0.13314897 -4.4571385 6.308809 -6.4279485 7.642386 6.507939 4.1152024 -3.3790889 -5.4704604 14.840657 10.467862 -2.5515902 -0.7894604 1.6385928 3.3002748 -4.677899 10.588695 -15.399593 -11.652413 -7.454731 4.408338 -9.100895 0.0029600263 -8.47906 12.872914 -1.3612192 0.4305293 -11.142116 13.420347 -6.7954817 -8.990231 -5.5966177 4.7217436 1.9030143 3.9489758 22.613127 -6.2691827 -11.547304 13.584212 -6.139793 -6.5524893 -3.456755 -8.642895 -4.7882967 16.361193 7.1090236 4.027913 -5.206025 10.62271 9.790532 14.791282 5.452442 11.04649 -1.7468666 9.167879 -11.803934 7.254095 1.3235724 6.772704 10.342457	1-palmityl-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmityl-2-oleoyl-sn-glycero-3-phosphate.
5283142	2.075924 7.5711017 1.1439693 -5.4238186 -2.2951255 -6.2738605 -5.396337 2.772439 -8.451029 6.048942 9.850894 -8.625866 2.7921462 1.6423285 0.85727024 -3.2178266 2.8171484 3.8047447 -11.7875395 2.5961535 -3.5235054 -3.6132147 0.0861496 -10.061559 -4.5300393 6.0574174 2.3301518 9.777606 -5.4131627 -7.6253047 -0.14699085 -5.6996136 -3.1322408 5.8258643 10.882859 7.6921935 -1.5828595 9.699692 -2.0308542 6.5298386 -0.33421034 -7.766877 -1.6846615 -2.0302997 -9.160671 2.731803 -0.5552097 3.0481787 -2.6559482 6.041128 7.7560506 4.985162 6.647411 6.628686 3.442737 -4.6101193 0.7500795 1.2489169 0.09079214 -4.490311 0.022425974 -10.727004 1.6478562 12.288489 2.0924087 0.7344467 2.7516277 -0.51964515 2.8951056 -6.658638 3.9286907 0.1897091 -5.0166554 2.3642616 -2.0081947 2.6434193 -3.0789628 7.4496613 3.7489555 2.1260693 -4.901441 -1.1750201 2.64121 9.501131 2.9321547 -2.9558723 0.6572882 1.4669561 11.019182 -6.4695725 1.8410765 1.8421923 6.6423135 -1.610005 -0.04944306 1.7241348 -0.6726908 0.74288785 0.82834363 3.63297 4.51516 1.6323389 -6.2667828 -3.1950924 -6.11882 3.7185771 -2.2301974 3.2055283 3.2205434 6.8369226 -4.662957 0.18807748 -10.6508665 -4.5619926 -0.1926847 0.55774415 -6.27576 7.152388 6.1755185 9.34757 11.243488 2.4650245 -0.4364336 0.7545387 6.4953866 -14.280097 8.404435 13.185134 -5.04576 8.189921 9.98962 -4.9459066 -5.0445585 2.7553184 8.317025 -4.560565 1.9371037 0.74233174 13.616009 2.2272031 -4.0694423 -0.061418816 2.3825037 5.530418 9.426561 -14.93289 -3.6273332 8.440495 -6.8954897 0.43657017 -0.61621016 -1.9163134 -11.283842 3.2206974 -1.4457457 1.758759 2.508085 9.047828 13.874554 -2.7673461 -10.7171955 4.6979103 -1.8380599 -5.9357786 7.6045446 1.0300366 5.020912 7.7647476 -3.0743744 6.527848 0.73522717 8.754527 0.07602824 1.8943098 -1.8185043 2.3299906 12.979442 5.639494 -7.821511 -8.124076 0.21240066 0.95517886 -6.291708 1.8401146 8.075858 2.6016927 -3.158423 -1.1978165 5.3504357 7.527225 2.8019543 10.872218 0.119043395 -2.7619143 2.788311 5.26322 5.277544 4.857927 4.5857973 1.2360845 -1.283538 2.473903 3.097692 0.7689276 4.024991 -5.0283117 0.008728929 -3.4807248 2.9161096 -1.3320439 -1.0611588 1.7921287 6.001059 -7.581211 3.375742 -1.8269042 -1.693906 -5.392269 7.3080673 -4.813882 -3.8121507 7.9848022 -4.884784 4.808473 -15.800643 3.864775 -7.4611163 0.42357978 -5.951745 6.2844667 4.0669146 1.5319644 -2.3362613 -4.4771194 3.790244 -1.3258532 9.575921 -1.7557305 -7.938326 -5.137577 -2.2796125 -1.7280954 1.8922024 -2.3857834 3.0402002 3.5715673 -2.284071 -0.99050045 -4.637962 9.765955 9.137987 1.5965538 -1.2399685 4.0771112 2.958627 -5.1249924 8.98273 -3.3483589 -8.153526 -3.9575937 4.8027797 -5.331456 -3.2150526 -3.7599182 2.2471204 2.9017766 6.2749715 -4.4865546 8.674091 -3.766504 -3.3474808 -2.0897596 -1.3397508 1.9460336 1.2880138 12.083855 -2.3462849 -0.5176829 6.3673058 -3.9578273 -6.908864 5.3510547 -1.7847598 1.338533 8.853206 5.7732153 0.045233876 -3.1041853 8.166524 6.518726 6.008014 0.7701666 7.1072283 -3.6597688 2.4448197 -4.607873 1.622618 1.1261905 2.3989055 3.36429	5,6-DHET is a DHET obtained by formal dihydroxylation across the 5,6-double bond of arachidonic acid. It has a role as a mouse metabolite.
49792057	4.6060386 17.686455 7.520615 -15.955425 6.993053 -29.202805 -2.1648648 13.371761 -0.64121705 9.618371 10.691855 -23.723772 -7.052803 0.49184957 -0.15404624 -9.643073 0.11289471 5.092428 -40.423706 8.811598 -19.329645 -21.692842 -9.067943 -32.61564 -14.424642 21.267834 3.5111973 21.120617 -10.852762 -15.70917 4.2209067 -10.659514 1.3316945 20.835989 29.916077 12.073844 -15.048777 38.897358 -4.5388627 15.580186 -16.638235 -18.338968 -4.77757 -4.825654 -25.691982 0.094890594 -6.5798473 13.304648 -2.6380494 31.88329 22.701002 6.104941 20.96231 12.452471 25.46746 -16.307467 1.0929946 5.5141497 -3.023074 -9.289117 0.08663145 -30.96497 6.351929 33.09059 8.432984 0.9277606 0.6520443 0.79654163 4.594776 -10.549875 -0.9777871 -0.39844018 -18.429998 18.333635 -3.658776 -3.2853727 -15.731806 21.983463 1.3652288 4.789772 -22.178919 -11.995844 -2.7799132 17.186764 7.7884116 -2.5377061 18.522861 9.47267 32.706856 -15.438164 5.1901097 12.298863 11.765003 -1.179678 1.3897467 -5.1345305 12.127104 1.9566731 13.005558 15.027084 20.910492 12.728948 -22.916992 -2.0371075 -9.7828045 13.035725 3.880309 7.6984434 10.172278 23.814116 -18.081583 17.453716 -12.631159 -4.5309696 16.913795 -11.4706745 -7.0743012 12.367376 22.853994 27.21194 33.44801 11.899915 -30.370611 -3.8046875 12.396318 -45.97876 28.450006 30.612595 -7.965532 20.755592 24.943365 -10.549612 -17.744951 22.2062 34.412548 -3.1704257 16.674274 2.4103765 41.345467 8.333439 -21.027359 2.8314502 5.3837333 13.771986 43.49586 -37.02161 -17.877186 37.857975 -29.235142 5.7333703 18.217733 3.4028943 -23.1471 9.50422 -13.3367405 14.084808 30.4231 31.589733 47.572895 -5.681106 -34.997505 5.9406753 -22.344292 -16.011055 21.357124 0.6768503 38.416965 24.725204 -18.686445 14.877731 16.521664 30.054644 3.8523188 -1.5530071 -7.893089 -1.0922943 40.26785 21.302353 -29.6716 -29.70043 -7.159063 4.613129 -18.22648 3.8772469 17.901445 6.638255 1.998184 -6.9178667 14.596364 18.555925 11.168294 32.614292 -4.9553456 2.5290582 -1.356504 10.461623 2.0725224 16.459028 10.873466 3.8171976 -14.563554 -3.8266222 13.754085 18.541693 9.7172 -17.1084 -0.9828697 2.5186467 1.396655 10.139384 -5.5865765 -3.9554396 4.4203596 -21.115076 -5.1184793 5.787586 -19.134157 -0.74706614 24.60651 -14.455991 -10.623938 8.126276 -10.251324 17.682354 -41.340714 -6.0114474 -19.355665 2.0520716 -10.13964 19.85193 -0.03892602 6.4452915 -11.88137 -6.3038983 -1.407883 0.8385333 34.759956 1.2227592 -19.191277 -0.70343214 -5.181553 -9.706628 6.465507 -7.1573877 17.614391 9.945386 5.3482466 -13.361267 -9.525688 13.87149 15.32114 -0.11452444 -7.4323483 11.207416 9.235473 1.8915781 11.0844345 -30.54221 -20.920517 -4.4238915 -3.3095906 -16.632315 1.292322 -9.661165 15.637871 -4.30456 7.9859586 -11.653976 24.542284 -8.992845 -11.099889 -6.726482 3.0175233 2.425859 15.984395 37.060223 -11.820773 -18.413261 21.845295 -3.8435793 -7.2858353 -7.925878 -6.5820675 -6.271963 28.144506 0.34178013 -1.1475635 -5.4620934 22.852497 14.118513 20.640547 -1.1241374 27.945457 -2.017529 10.467867 -28.248312 9.4908 -3.8886867 17.776917 14.732045	Man-1-2-Ins-1-P-Cer(d20:0/26:0) is a mannosylinositol phosphorylceramide having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d18:0/26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(d20:0/26:0)(1-).
70697800	7.895812 11.780524 -0.11525216 -6.5694776 -7.241355 -16.184467 -9.770293 -0.25306824 3.2046082 13.519978 14.869583 -7.462676 -2.6758184 15.422609 7.496978 -0.478021 16.79167 -4.5611005 -21.78725 12.248446 -7.464592 -17.895031 -13.338331 -2.14431 -13.121495 0.21245852 1.2313951 20.791374 -1.9140284 -10.824191 0.30926305 -1.2914665 -1.2672485 8.63149 17.958035 1.2563516 -1.0395273 11.309134 -4.867998 -0.6170967 -11.231377 9.070967 14.578994 -4.9194865 -0.7466203 -2.8489103 3.9153812 -1.8117367 -4.8524656 10.248929 12.009344 -9.807406 7.211197 -1.374035 6.498516 9.960841 -7.7156105 10.722172 -6.039464 0.25691018 10.124477 -6.5969076 -5.1349483 19.673267 -8.172144 -1.3414707 2.3846214 4.7829175 2.6433005 -5.6663804 -5.280062 4.543298 -13.795796 2.3014827 4.425405 -5.687246 -11.595653 18.620813 6.679563 12.000915 -6.7286654 -4.649069 -0.41275644 11.321046 1.5683842 -10.910193 4.8107195 -7.187554 19.082352 -7.051466 3.745402 -3.6158702 -4.473369 4.827288 -4.704043 5.3965683 1.3737348 1.8662673 -8.922706 -4.364988 3.7883155 -13.1324415 -13.537929 -0.88237166 10.756203 7.766571 -6.8048506 -15.946656 -4.751124 10.767228 -10.592819 2.9385586 3.0595555 -3.8821595 17.276339 -9.192152 -0.531579 2.8352501 7.6807566 11.625949 4.56425 3.759982 -8.319501 -3.5030077 15.066941 -22.31887 16.506197 8.584941 -8.109244 10.901409 2.4646912 2.6286747 -19.770481 9.458642 18.768665 7.8401704 5.136576 -1.7303406 13.988698 15.721438 -6.8153534 1.0059053 -0.6032914 4.9756546 10.665965 -13.247923 -11.570391 10.5126915 -9.067135 0.8005022 1.4406991 -1.5684938 -14.875573 3.1767702 3.9921684 2.5016408 10.325799 7.672463 12.988211 -9.748637 -13.938017 2.1249187 -9.486853 -4.414536 -7.5257645 -1.0447638 23.915243 9.148692 -14.968858 -5.73355 4.6029334 11.282169 4.2923217 1.9627228 -3.0162144 -2.232945 6.6264524 11.595069 -5.877494 3.2220619 -4.867552 4.483356 -17.654741 -0.39960754 5.595236 -2.0694094 -10.206037 0.33100936 -1.1538024 0.305611 12.889996 7.3775415 5.3540697 -5.624934 4.7096066 3.2929227 14.526604 -1.1553813 2.307624 6.700237 4.051652 -2.6186934 8.445842 14.05328 8.730179 4.9852757 6.1168036 -1.839691 7.2946415 10.425409 1.7832603 -0.6520443 -7.5165753 -9.688295 4.330337 4.5878434 0.68253076 -3.8976312 0.5237128 1.1172843 5.259714 -6.1117096 -7.337276 1.3185321 -4.17347 -9.856363 -4.4685516 3.7593863 5.4103584 6.3986726 4.0432677 5.0011415 6.9123955 -2.6362991 -1.7705388 3.4524584 3.2488122 -1.530508 -9.213706 -14.072173 -6.3595414 -2.2156937 -6.692974 2.311635 -3.8669548 -2.9868104 -2.4515433 3.2056508 -6.3128147 -6.4772944 3.7295089 5.573402 -2.8270473 1.6704109 0.98624116 8.22216 5.5542936 -9.086807 3.097317 0.7392111 -11.625893 -2.2657125 -9.011241 -0.80762625 -7.8624306 -6.0757637 4.124679 -0.47495493 8.241943 -2.5278773 1.813879 -4.3378344 -2.722463 13.757568 13.463586 0.6621026 -1.2380253 1.7345052 -0.8795968 -4.59352 -15.328582 -7.502965 -3.2218075 6.639485 2.6690319 -12.162162 -9.467565 -2.6565342 14.7031555 7.2243285 4.880358 -5.0311503 21.517189 1.450108 -4.15055 -18.478653 2.0405135 -3.8872178 6.5889115 9.977253	Kidjoranin-3-O-beta-digitoxopyranoside is a steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a cinnamate ester, a methyl ketone, a deoxy hexoside, a steroid ester, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
44610678	0.12686574 10.61833 -9.200812 -8.136564 0.73537445 -12.619593 -12.467199 6.4098616 -6.607759 7.693759 11.650567 -10.999836 0.74607813 10.468237 4.612173 -3.410766 7.404746 -1.2771139 -17.483433 12.883557 -12.520254 -7.1638837 -7.2378583 -12.012074 -3.833996 -2.1944454 2.4372265 14.907498 -5.7495084 -10.750695 1.6355464 0.16934434 2.898571 15.943827 6.490317 8.321606 1.9552262 7.885342 0.47678733 -0.55465066 -6.680136 4.978489 6.9776754 -0.7543211 -6.896166 -4.1581993 14.311671 -10.067769 -3.4896398 9.347835 11.719994 -1.7407047 10.491267 5.9693313 2.1303196 3.7601166 -3.7092938 -0.020707592 -10.115918 -4.092007 2.7091424 -1.3471489 2.438204 8.9903755 -11.506144 5.331399 1.8820919 2.917541 -1.3297917 3.643979 1.3093067 6.4825015 -10.502157 -2.5370665 -4.9306593 -4.995549 -12.588024 10.456061 17.263226 14.698477 -4.4683447 -8.856278 -1.6143478 8.904328 3.5600302 -6.492045 1.5126375 -0.26375824 18.833359 -6.6514645 -5.0232043 -6.3543797 -5.5834384 9.237588 -4.9787855 6.594242 2.1588562 -3.8059573 -8.19667 1.2474442 0.31423944 -11.145347 -15.14917 -3.1539202 8.655642 0.19885167 -6.804006 -9.9454365 -4.4598465 11.063553 -12.40859 -5.2751093 -6.0640993 -5.7560816 11.080551 -8.944923 6.9115634 10.13478 0.6318505 13.545048 4.2098684 -4.576632 -8.061541 -3.962935 15.435773 -12.796248 22.580162 8.599193 -1.5141548 10.610879 12.386772 1.9462876 -22.785412 15.141801 15.425196 2.1028461 3.652419 -6.181572 11.453951 11.900155 -5.48888 -3.0850031 -1.5432389 6.008797 13.650277 -10.253205 -8.244634 14.336749 -14.083165 1.5239418 10.082097 -7.6361356 -11.570182 2.5563676 0.05036617 -8.393683 10.294967 1.2984344 6.1003227 -11.967773 -10.105222 -3.3548431 -20.48764 -1.1204317 0.91860557 -12.762618 22.850222 11.219515 -9.208942 -5.871725 -1.0553706 -1.3454746 15.192392 0.7976789 3.4590182 -6.951976 7.681684 10.514449 -9.344632 0.8765342 9.778172 3.7594569 -6.624691 1.2721545 8.227186 -1.431802 -8.316637 5.9490027 -3.5641706 1.8854446 20.367966 0.5734406 5.341333 -3.718813 -5.8099537 -4.829801 4.7225194 -2.0864992 0.006212022 1.1118233 4.9238124 -16.331108 6.673506 8.580764 1.8264446 7.4233313 4.033337 0.3851725 8.830156 11.445412 -0.40361813 8.57197 5.4640956 7.06505 11.033806 9.014446 -3.796353 -0.85606027 -7.2542286 -0.6698036 6.252867 -13.714577 -13.642278 -2.8117044 -8.691277 -3.195712 8.368627 -4.909555 -0.3445132 -0.5164528 -0.21327223 10.513096 0.77760804 -4.120999 0.85669905 8.294092 -2.8285573 1.210938 -0.39026237 -0.7271678 1.3892444 -8.635628 -5.99481 -0.04279568 -7.432707 -3.8736868 9.41149 2.6628783 -9.1302185 0.34440756 7.4796247 9.101427 9.032187 1.1990483 -11.547004 2.713102 9.334937 -7.6008563 4.195472 -9.912651 -2.3473887 -4.3555965 -9.346613 3.8943615 -11.968576 -3.3789854 -2.2581189 6.1373467 6.774875 9.345199 0.55389166 -3.9868262 3.397719 14.353789 18.839142 -14.976403 0.047279112 3.2965393 -2.7281802 -3.7226086 -18.54556 -8.716144 -3.6426442 11.924136 5.502998 -10.119102 5.5942273 -2.0159214 8.116161 -2.1632237 9.196911 -7.164706 14.825191 -7.100333 0.17391582 -15.455768 3.0117953 4.869305 3.759691 6.116057	Edoxaban tosylate is an organosulfonate salt obtained by combining equimolar amounts of edoxaban and 4-toluenesulfonic acid. Used (in the form of its monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a platelet aggregation inhibitor. It contains an edoxaban(1+).
10998327	-1.2130613 2.0831106 -2.3245246 1.0416342 -1.1627307 -2.3088021 -1.3987774 1.1712554 1.7065394 2.5746195 1.2884071 -4.1455975 -1.4071676 3.4462848 -0.78628933 -1.7421491 2.711624 0.0020670444 -8.502119 1.3724827 -2.0995584 -5.872017 -3.4662755 -1.9086608 -2.988853 1.8375092 0.6997508 5.297272 -0.27165696 -3.6847374 2.589704 -3.3656783 0.52878916 3.6284676 5.2687154 0.17929801 -1.5671958 3.3269753 -1.6926187 0.23168153 -2.6982915 1.9579825 0.8652766 -1.7228905 -2.359373 -4.310665 0.8381039 0.16332029 1.2911005 4.707979 4.0192494 -0.32818535 3.6453085 2.0567775 2.0234513 0.1646643 -0.9502617 0.058543622 -0.5863905 0.14206758 0.7606843 -2.479388 -0.9714495 5.512701 -0.08917683 -0.23179889 3.8486788 3.96421 2.660781 -1.3392208 -1.9618151 -0.7995651 -3.3888085 0.96223956 2.3659294 -1.7057443 -3.5907717 6.678448 1.317583 2.4084296 -2.2830424 -0.8846495 1.8023089 2.7380517 1.0233561 -1.715819 2.550837 -1.5887955 5.75264 -3.94846 0.18344294 2.1447675 -0.0843672 -0.026478916 -2.9849532 0.0037851632 2.2516286 1.9779501 2.4283693 -1.4354539 1.2129657 -1.9124131 -5.240159 0.80968636 1.9532746 2.9384124 0.6695916 -1.4099593 -0.70418036 2.5386443 -2.4721086 0.78602326 -1.6849806 -2.6929345 4.088928 -2.1865163 -0.5659857 1.2580937 4.470832 3.122582 2.7980537 0.92399377 -3.8613102 -2.7891665 3.7358358 -7.3280764 7.3136544 2.202104 -1.7177484 4.9007473 4.13772 0.23674925 -4.6868343 4.006 8.360081 0.86260074 3.5217226 1.8432146 3.9295013 5.1414847 -1.438004 -1.0147681 -1.5967968 3.0221062 4.7365103 -1.9735892 -1.6903106 4.231943 -4.739309 -1.2426591 1.8883648 0.04576978 -7.5156555 2.2100303 -0.66102535 -1.725327 6.6305637 1.996245 4.3549805 -3.8932893 -6.203743 1.2793273 -3.4532006 -2.1156929 2.5472426 -0.88272303 8.120211 5.2344284 -5.2560353 -1.7563156 1.4523982 4.7490954 3.2535439 1.129826 -3.9408557 -1.5438856 3.2733414 4.706555 -0.9998127 0.24888384 -2.2125208 1.2668573 -4.5324054 -1.1237996 1.5172521 -0.99183 0.53199434 0.68466264 3.625839 0.12190524 0.037794292 3.3761156 0.36624062 2.0990937 0.30158207 0.75606054 1.664343 1.1917443 1.3992015 2.8359315 -1.4006815 -3.0891287 1.0072453 6.1340704 0.9582278 -0.18971263 -0.08044124 -1.8062577 0.5431035 1.307236 0.922915 -1.1927178 2.1009693 -3.9569907 -0.9410179 2.9980428 0.16227055 -1.1094211 0.19104373 -2.2061644 -0.6771314 -3.5910335 -2.6959956 3.0301852 -4.8848853 -2.6238122 -2.4262905 -0.75807637 -0.7856709 0.32685888 2.2746744 0.8351775 1.9199994 -0.21832372 -1.0097059 0.11103608 3.3533301 -0.432467 -2.160985 -2.4067235 -2.4633746 -4.83942 -3.1457882 0.37984115 2.4850357 -0.6034617 1.9834042 -0.5977726 -2.4093382 -2.749724 5.2555795 2.3503292 -2.5139928 3.2609105 0.27137333 2.0179799 4.0718412 -4.6664476 -3.043704 -0.64702123 -1.855948 -2.5681348 -1.7158778 -0.8994707 -1.9424498 0.09432988 0.93045133 -1.6115068 4.1680975 1.8315138 0.40984118 -3.5813954 1.2239574 1.0248536 3.8236196 1.3915243 0.5118755 -0.4287789 1.1448135 -0.7813553 -6.683961 -1.5660503 -1.1390351 4.085982 3.944297 -2.4802551 -3.0695498 -1.4613228 5.876346 1.4372201 1.1882749 -2.1241133 7.1469617 -0.08995258 0.527596 -6.975772 2.542698 -2.9159744 -1.1327744 5.2033224	Dihydrocanadensolide is a member of the class of furofurans that is tetrahydrofuro[3,4-b]furan-2,4-dione substituted at positions 3 and 6 by methyl and butyl groups respectively (the 3R,3aR,6S,6aS-stereoisomer). It has a role as a fungal metabolite. It is a furofuran and a gamma-lactone.
10062737	-1.4598889 1.0210013 -1.5775186 -0.48532364 1.2564517 -2.5081244 0.17412326 1.7181064 -1.9509859 1.4234874 1.3669279 -5.3220863 0.23366737 0.9917257 -0.81764114 -1.6611314 -0.6218263 -0.76921743 -5.4731855 2.046121 -3.6568499 -1.5879196 -1.5224298 -3.4806528 -0.9152521 2.624799 -0.9879111 0.7822329 -2.6485963 -2.9346297 -1.078398 -0.47200894 1.2921555 3.883266 1.9901458 0.98718965 -2.9650187 3.3245976 1.3344864 2.7834911 -0.49514243 -1.3352642 -2.477425 0.27109808 -4.780143 -0.07738132 -0.58302563 0.9876304 -1.7799053 2.2468727 1.2363316 0.8689049 0.98753023 2.2363327 2.4198942 0.34093893 0.48651353 0.18889187 -0.5658505 -2.3957176 -0.7264834 -2.499148 2.9630077 3.2933848 -2.025737 2.0886486 0.8414696 1.2460055 -0.42784977 1.119028 1.6423769 1.5197208 -3.5399363 0.14584056 -1.7555687 -1.2514217 -1.552291 0.1684336 1.1843106 2.2786043 -1.8227245 -0.963061 -0.7588912 3.4635231 1.3287436 -1.1239402 0.27922544 2.4667335 2.121816 0.51759624 -1.2015911 0.6222104 -0.53797215 1.4138298 -1.7655846 0.045301475 1.7369163 -1.430395 -0.15368295 1.6033157 2.0557559 1.6024622 -1.2459973 -0.09016818 -1.2028171 -0.07255394 0.94724095 0.6539459 0.52098995 1.8493348 -2.4642313 0.69705856 -3.006441 -0.7119552 -1.536635 0.009354204 1.1996922 -0.023099735 2.1169202 2.6976628 2.051216 0.29416114 -3.2794602 -1.86403 0.6891558 -2.3703618 4.3172708 2.3479476 -0.7842654 1.1194303 3.7285488 -1.5241852 -0.3534577 1.7069701 2.1270847 -0.81505096 0.016385928 0.35649973 4.8373055 -0.5558458 -1.9528327 0.34192058 2.4823947 3.174952 5.1716065 -2.379765 -1.9756399 2.8020692 -3.2853494 0.3922427 0.5173229 -1.621257 -2.8134904 1.0360074 -0.69369006 0.9587574 2.3953776 2.3395462 3.1544242 0.050797105 -1.9923594 1.2783302 -1.4717836 -1.8171632 1.9986072 -1.807644 3.2991374 2.354532 -0.45739415 -0.08493127 0.1044732 2.3630319 0.9500236 -0.27552283 0.9798902 -1.3054997 6.3885455 1.8569226 -2.8208554 -4.3458557 1.6123371 0.34281063 -2.0438113 -1.7845213 3.93496 2.2665412 -2.6785448 -1.0271723 3.9459522 1.6307716 4.6457434 3.8818874 1.1706066 -2.4383562 -1.880221 1.2323893 -0.4841076 1.8463799 1.7282612 -1.7332293 -3.8950782 -1.0811303 1.4272709 1.2031858 -0.44630015 -1.5522575 0.014825642 -0.585625 2.0704305 1.5323665 -1.0998725 2.103975 0.38929582 -0.30891034 1.7768795 1.4698738 -2.1747284 0.62603575 2.6425116 -1.1517613 -1.7649895 0.8160249 -1.9842771 1.7614536 -5.864819 -1.0846106 -1.9385954 -0.98855674 -2.56891 2.4046926 -0.5936028 3.6100907 -2.139261 -2.53481 1.2702758 1.6412168 2.47998 -0.7648097 -0.28052518 -0.9378728 0.6418119 -0.30746272 0.7775874 -0.872905 -0.840503 -1.1595172 1.0290935 -1.7427717 -1.5113431 1.2716589 1.4310378 1.967164 -0.9052613 2.8922987 -1.267751 1.3565564 3.3589628 -4.268263 -0.21157452 -0.40730685 0.3176725 -2.5537124 -0.8725048 -0.9217206 1.9101856 0.18878308 3.516058 1.0553892 2.5993679 -0.61145616 -1.7578887 0.043304592 2.6064448 2.440284 2.0834851 0.055570923 -0.45684397 0.6136273 1.1700901 -2.0981076 -3.485179 -1.906273 -1.5372788 -0.06608486 4.3939557 -0.8589842 1.1216019 0.39552733 2.3983693 0.025461897 5.139208 -1.2489461 1.8072187 -1.6377774 -0.34850374 -2.3717556 0.4832717 1.3974371 1.7286373 0.96617925	L-methionine (R)-S-oxide is the (R)-oxido diastereomer of L-methionine S-oxide. It has a role as an Escherichia coli metabolite. It is an enantiomer of a D-methionine (S)-S-oxide. It is a tautomer of a L-methionine (R)-S-oxide zwitterion.
21145045	1.0831138 2.734895 1.6620553 -3.228703 -3.615367 -5.3618846 -0.46779633 2.4849212 -1.1238556 1.6545167 2.6270776 -2.7164667 0.22340772 -2.0682247 -2.295759 -3.1345446 -0.6121286 -0.12872234 -3.507332 1.2767344 -4.67931 -4.7635317 -2.7727146 -4.2181005 -1.7159338 2.306448 2.413927 2.5706606 -1.7095397 -4.4332266 -2.588606 -4.743594 0.6173848 3.369959 1.736734 2.306075 -0.42058456 3.7232578 -0.4301969 6.893879 -2.971009 -1.0662076 0.9768263 -0.4670623 -3.5308242 1.8511658 0.006425379 0.81299615 -2.9295344 1.3316236 4.707116 0.7255788 2.0028899 3.5301876 3.2087412 0.7239237 2.0281706 -0.8565166 -1.0658097 -0.13764301 0.4506908 -2.162053 0.5551765 1.7692592 -1.5504926 1.0423483 2.97499 0.012946926 2.135599 -0.19447476 2.422708 3.8282151 -3.3422873 -1.1433219 -3.398027 -1.9439476 -2.46484 -1.0516425 -0.28721854 2.1335967 -2.4819992 -4.7174244 -1.35787 0.8131415 1.6205099 -2.1634471 -0.8182832 4.359751 0.67189217 0.99087596 -0.9443812 1.2011015 -0.59128565 2.2369752 -1.7997894 2.136028 1.8594098 -1.024304 -2.0148191 -0.47712106 2.1845217 -0.7247528 -2.971364 -3.3342464 -2.604595 -1.2503575 -1.7764447 -1.1527265 0.3282895 1.8627687 -1.0670108 -1.8910838 -2.9411027 0.6782452 1.612204 0.0858414 1.3119733 0.031245932 1.5984156 1.9150699 3.0010092 -1.0749227 -2.6875978 -1.5960164 -0.12308307 -2.4570966 3.781797 4.841644 0.11172838 0.6515792 3.6343174 -0.29788986 -3.4311755 1.5194476 3.2714715 0.56256336 0.6571972 -0.47507817 7.3264217 -0.22060445 -0.66153485 -0.1954723 -0.19226894 4.4443426 4.734631 -5.3630586 -0.28411978 2.3628304 0.1028276 1.0741738 0.08156253 0.5950083 -4.5613 -1.2238775 1.0770421 0.51503783 4.857328 2.0525215 3.42601 -0.5473635 -6.1280117 1.9234393 -0.4094869 -3.7954595 0.7567446 -4.50265 3.7710512 1.9305054 -3.4567878 1.9892569 -0.15045272 2.3431695 0.91793936 0.553465 -0.2022925 -1.0257686 4.668697 4.007164 -0.9407345 -5.0498443 3.2726755 -0.547772 -3.8744996 2.0500686 1.4051547 -0.21605372 -2.6217585 1.8393937 1.3519459 2.8755555 3.741413 5.2852974 1.2152989 -0.84668136 -3.0392718 0.77777135 2.7738752 2.2936242 -0.47700667 -1.8860925 -4.537698 -0.01456246 2.1831522 3.778624 -0.27756745 -1.379938 1.7985064 1.7975222 2.4605365 2.4750192 0.183407 -0.72764075 0.02690731 -0.8060432 2.9690137 -0.5666381 -4.2354994 -2.3004494 2.7680628 0.79354364 0.24816737 2.082244 -2.9955096 2.8209357 -5.930376 -0.41483024 0.31269616 2.0154755 -3.7465718 1.0152475 0.30872098 1.8518581 -3.3677661 -1.5901053 2.2671013 -0.3457637 3.4936123 -1.8198175 -0.7966751 -0.18286112 1.9139156 0.5496647 -1.1740501 -0.9732471 2.5607345 -2.6503818 -0.2994015 1.7868537 -1.8662815 0.5442908 4.643505 1.4710184 -1.6722544 2.0165184 -1.0500042 -0.21607196 3.4313078 -1.8481119 0.27279547 -1.3549266 2.3241825 -3.8518977 0.9510186 -0.6177381 -0.0909406 1.638119 0.6160631 -0.5687686 3.2487085 -3.3554244 -1.0583658 1.2828791 3.661566 3.7544248 3.5526597 1.9623474 1.1745418 -1.9023818 -2.3736591 -0.7915324 -2.3714063 0.30654073 -0.9505008 -1.498433 3.7917948 -0.58404577 0.2633628 -0.38089254 2.4534955 0.18819046 7.205833 0.6476885 3.428263 -2.8997223 -0.7793372 -3.6085865 -0.616077 0.24289286 4.582485 1.919833	2-hydroxy-3-oxoadipate(2-) is dicarboxylate anion of 2-hydroxy-3-oxoadipic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-3-oxoadipic acid.
91852328	-7.715752 16.268536 8.37331 -1.6929086 1.1971347 -46.88523 5.961066 -2.164712 28.63807 10.393172 -1.4180149 -11.108864 -24.160425 17.123802 13.027768 -5.8029685 13.731957 -21.395052 -57.576275 26.79858 -14.469334 -36.93359 -26.256931 -10.765822 -21.481033 5.5812154 5.308122 14.991663 4.4186845 -14.601088 6.3490787 -4.4810734 6.4113555 20.976984 41.314075 -0.47928327 -12.539695 24.468834 4.7122455 0.07785512 -26.07167 9.922784 -5.2115755 1.7829143 -6.812059 -1.1976041 -2.8177266 16.477755 -1.6408027 50.679394 16.977705 -7.828663 24.619864 2.5713837 37.581276 1.201626 -10.131911 24.233976 -9.410109 -4.3336945 10.42402 -17.065912 2.3432128 13.427265 -15.070116 0.052810192 10.957727 10.654676 -1.469494 -18.538183 1.1221164 10.477869 -26.502594 10.832008 -0.021464594 -16.575085 -41.98932 26.692186 -1.1149008 6.7542195 -24.51721 -16.411804 -12.862369 7.6635127 13.777882 -6.136852 20.88049 5.0711126 18.819304 -8.211525 -4.0717773 -0.22823735 -1.3988793 8.392876 -5.238035 -11.325663 19.894186 7.267904 1.9591832 -9.56221 23.78948 -3.5465693 -32.293922 -0.92441356 22.993011 10.497167 -3.7172668 2.114172 3.0292668 12.274456 -18.51205 15.400292 9.140964 -4.47754 34.73541 -23.281591 -9.250578 13.153187 24.535107 18.733335 21.859018 8.642434 -25.939842 -8.974446 16.144236 -47.36843 40.052567 18.584265 -30.77488 19.145088 -0.39847893 9.646444 -30.890528 40.710407 50.462425 10.926077 11.669645 -8.89434 36.739285 33.508625 -19.935707 -1.0557902 7.980997 9.944143 51.253902 -17.160189 -18.474463 38.63663 -30.941479 4.6874185 20.219494 10.382385 -22.683323 10.185531 -0.27103826 12.408948 43.97102 23.10419 46.780815 -11.372078 -43.94037 3.223771 -20.54666 -0.61024463 13.719933 -5.8600245 66.16522 19.273785 -27.233559 -0.91702104 19.806465 27.952814 18.451643 -4.1268387 -8.099748 0.8404231 29.627047 30.294039 -7.5971856 -5.2227087 -26.308168 5.391808 -23.558851 0.43814155 1.6698024 -9.756582 5.901568 -18.428911 8.655388 -2.0969646 15.320369 12.872407 6.5079136 16.283436 3.179744 16.0104 4.2533946 1.9512249 5.4733596 5.853188 2.5828319 -3.458882 13.261549 33.09768 12.4181385 -1.7214571 -5.8205996 2.2073298 -1.1251612 18.759544 4.7135525 -6.9694777 -18.202005 -9.826835 -12.769463 20.197756 -4.0152903 0.8619067 10.181764 -14.001684 -5.436064 -2.281652 -1.1013738 22.369736 -9.95641 -23.026628 -23.199518 7.7289696 11.143447 11.815654 0.017140195 6.268327 6.618359 3.3230233 -6.072606 3.3662584 25.133526 -2.4510248 -33.53258 -15.256439 -7.8864193 -2.4942446 -1.7606192 -6.0262675 20.034554 6.22101 4.781565 -16.990282 -6.185481 -6.7772117 8.665472 7.8543315 -15.748149 15.02631 15.276655 20.119692 0.52487427 -34.547882 -14.6293125 10.452639 -18.011864 -14.152696 5.123386 -3.5236816 4.7385564 -8.901941 16.361794 13.544785 24.737436 -4.8479204 2.8150396 -0.48714617 3.0865257 2.3010724 35.860523 31.9117 -4.538596 -15.79802 17.280634 15.870016 -0.22198749 -7.062552 6.1861563 2.2502933 22.9131 -21.223188 -14.598886 -10.109034 29.475035 8.186376 11.3018055 -14.883673 41.095055 -4.787693 9.482937 -35.935673 -6.3912807 -9.6853075 19.147343 8.590622	Alpha-L-Fucp-(1->2)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino hexasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine linear pentasaccharide carries at the galactose residue proximal to the reducing end a second alpha-L-fucosyl residue via a (1->2) linkage. It is an amino sugar and an amino hexasaccharide.
45266608	7.9343195 19.109442 6.970884 -7.7491493 5.4825373 -24.713062 -3.8192494 15.791302 6.196189 13.016378 16.14386 -12.320761 -2.2964983 6.6244392 5.025643 -11.172215 4.989202 -1.6657599 -29.693052 12.162781 -21.631533 -19.182856 -19.235823 -15.785357 -16.267614 7.4040093 4.846152 16.189516 -7.414363 -15.846866 -2.6833937 -3.7355385 2.6565192 15.208897 18.046463 7.9578133 4.3421054 18.786036 0.2587683 6.698456 -14.751158 0.15180725 -3.1269958 -7.493404 -16.426317 2.0649314 8.572713 -1.161568 -4.685965 6.58388 23.081713 -1.4523882 13.650077 10.927755 18.908693 -4.436379 3.7135878 -2.750796 -9.677409 -11.178896 6.509598 -10.593668 8.291875 10.883346 -3.9477758 -0.3375433 8.494014 1.5243639 5.574687 1.6648997 1.8323538 8.329647 -19.63838 5.593633 -3.2206638 1.4499363 -19.291698 5.797599 5.5669913 6.1622453 -8.020779 -12.89377 -2.566096 6.387599 3.1665664 -2.6103623 11.076875 9.945159 13.097925 -7.149314 -5.053157 -0.6145221 5.26182 3.9226954 -8.786201 1.0384964 15.416598 -2.4770288 4.5353503 2.3823874 9.874338 7.439657 -10.53936 -2.2588716 -3.7249103 -4.4458776 0.2586 -3.5217729 7.8029 21.021612 -17.913845 -5.549693 -11.830283 -1.7714002 16.044794 0.5960652 -1.4449975 -0.9242798 13.255459 11.873445 19.36292 -4.563588 -24.500816 -1.6854047 10.785765 -22.195353 28.053083 15.578724 -1.6893026 19.618546 12.198872 -0.101733506 -17.36028 18.216833 23.96427 3.130514 7.8721313 -1.1595007 26.871128 14.864948 0.3075516 -6.729432 3.5094738 17.129345 26.68383 -21.564264 -3.5160933 25.44628 -20.129585 2.764472 14.705174 1.9482915 -22.099104 0.033973224 -4.761184 4.6908298 18.4459 19.009287 21.186785 -10.185466 -14.218664 3.0902243 -19.377089 -11.181348 8.491405 -14.08861 26.51666 11.251523 -18.884 -0.8367843 6.5108767 11.55749 11.841247 -7.052668 2.2172613 -7.051013 22.644777 10.295581 2.7009866 -5.976729 3.2224164 -0.9272791 -7.528153 -2.8423936 10.658109 -0.35861468 -3.9742813 -2.3151722 3.2228522 -0.29132533 15.739662 12.924068 2.692885 -2.5506806 -9.489254 4.39523 3.466016 -3.103712 -3.529938 -2.9680936 -11.066422 -11.017646 10.925827 18.424488 1.8542444 4.0791173 3.712027 -2.1334958 13.502822 14.024841 2.3404381 2.2586782 -0.738369 3.8468204 0.33518744 10.454886 -5.2545724 5.900811 12.630997 1.0590168 -1.850226 -7.9836273 -9.576138 7.682201 -15.75887 -11.186366 -2.7891004 0.3694171 0.27142972 -3.0855134 -1.714656 13.269623 -6.3400993 -6.5499277 2.2549944 1.6283411 18.535257 -5.571478 -1.886538 -4.098191 9.248694 0.33809352 -2.7468393 -7.32704 13.424864 -2.567758 3.24034 -4.7543488 -3.5503821 -2.2061934 14.886267 8.234127 5.3803964 -0.21787803 -3.0302694 8.411224 5.374229 -18.77409 -3.8008463 -5.1059403 -0.107014865 -8.959049 -1.6127937 -3.4998865 6.1284065 -3.3655522 4.973496 4.464697 9.77281 -6.766256 -0.43836454 7.6805716 16.515896 1.4547484 22.551517 3.7656531 0.3162639 -13.455791 -1.5399494 3.6351461 2.2727468 -7.144971 -8.914541 -0.5663336 13.33795 -9.216412 0.4129547 -7.9181566 7.3522887 -6.130033 18.987728 0.6076567 14.487576 -6.936603 3.6365423 -16.984318 -3.7867382 8.976517 7.4435706 8.141383	Malonyl-CoA(5-) is pentaanion of malonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a malonyl-CoA.
86583391	2.846486 3.6240253 0.24489482 -1.0952224 -3.057086 -5.6722336 -2.0414526 0.15259495 0.24824846 2.7537816 2.7435408 -1.9246392 -0.3827782 2.4668925 0.22741579 -0.85779583 3.2584655 -0.9618967 -5.8775973 4.1206927 -3.071203 -5.069056 -4.274497 -3.438237 -4.0549045 1.3217862 2.252531 5.624812 0.009869941 -2.344122 -0.7592884 -1.9870014 1.8591307 3.563942 5.982903 0.6234857 0.3697918 2.656445 0.47797984 2.253361 -4.4025373 1.1222914 2.633462 0.7069626 -0.740376 -0.20690835 1.5282763 -1.5727967 -2.4503875 1.9049774 5.2059917 -1.3708948 2.0233958 1.4618981 3.3682725 1.926381 -0.8440198 1.141751 -0.9683556 0.29029897 1.5347501 -1.7233486 -1.7933915 3.27174 -1.9422686 0.8105935 1.9045631 2.40063 1.532657 -3.2677975 1.8056555 3.09388 -3.23065 -0.88951 0.5785005 -3.0504727 -4.799088 3.6034048 1.9799207 1.990198 -3.2087638 -4.3249536 -0.816494 1.9241213 2.251921 -2.9427917 -0.35643336 -0.003263224 3.2728083 -1.485002 0.93761784 -0.090920106 -0.43487096 2.3340974 -3.0009348 0.2225317 1.5934952 -1.803111 -2.606843 -2.2535882 3.2223682 -3.050233 -4.7717085 -1.6723254 2.439646 0.9984789 -2.0955987 -1.9829062 -0.44372755 2.2526422 -1.1731001 0.56999576 0.12729633 -0.24975353 4.1832304 -2.6295664 -1.1943792 0.9555301 4.0550594 2.5753152 2.036435 -0.7765407 -2.2545862 -2.927587 2.854545 -6.20757 5.8315983 3.4570498 -2.9264443 2.9343119 1.2768974 0.8468619 -6.7571526 3.3946228 6.6147985 1.8909656 2.3755903 -0.24010319 5.0693045 4.229206 -0.31545633 -0.5115815 0.6918799 4.1477284 4.326191 -3.2885003 -2.3371432 4.426991 -1.1230192 0.015037468 0.31474787 0.40146065 -4.096126 -0.3639394 1.5982586 0.013166219 4.9967556 1.8672 3.4721682 -2.6753447 -7.1488776 1.4853038 -1.9988405 -1.5917612 -0.97877383 -3.4636674 7.0276484 3.3388505 -3.8570902 -0.71185255 -0.9118322 2.171533 2.8378007 0.3524249 -0.4007287 0.16032009 2.5417364 3.9737473 0.5661454 1.2736875 0.4504772 0.6839121 -5.630155 -0.3258284 0.70725423 -1.4490263 -2.1494608 -1.467136 0.79107475 0.21645294 4.032852 3.232378 2.8262749 -0.5738721 -1.9306834 2.909652 3.9696116 -0.27140638 1.1680192 0.9342453 -0.2694953 -0.84581894 2.0084615 4.583817 2.1094055 -0.47230873 1.8329886 -1.444549 1.7914195 2.672589 0.6390204 -0.2872851 -0.7830349 -1.7951605 2.2565362 1.2508229 -0.58738154 -3.0521336 1.0982124 -0.3223463 1.6285741 -0.4377752 -2.5729449 2.6838367 -3.1362748 -1.9943247 -1.0557523 -0.2505509 -0.87428933 0.4058576 2.1170065 1.0341312 1.2161824 0.50708336 0.38486972 0.2344966 2.0295508 -0.9769907 -2.3477826 -2.88855 -0.70032763 -3.153867 -3.3260133 0.31116048 1.0084817 -1.1024613 0.43362525 1.430419 -2.118129 -1.3951855 3.5394363 2.4424486 -1.3937843 1.7140123 0.6182675 2.4016676 3.262251 -3.716892 -0.7559058 -0.7673026 -2.3796194 -2.5711107 -0.711281 -0.78685576 -3.5322409 -0.9885917 1.4561832 0.4242459 3.553746 0.034948945 -1.0949155 0.62649953 2.0880888 3.4380355 3.5114684 1.068057 1.2032261 -1.0056945 -1.7159276 -0.8897112 -4.122467 -0.2026465 -0.4579887 -0.16486476 0.9082965 -3.0797398 -2.8322182 -1.5361946 2.7536786 1.2037075 2.5084136 -1.1263767 5.1766043 -0.36741915 0.9037784 -5.2557173 1.4104296 -1.4171892 1.9771721 2.5424502	(3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvate is a 2-oxo monocarboxylic acid anion that is the conjugate base of (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid, obtained by deprotonation of the carboxy group. It has a role as a bacterial metabolite. It is a conjugate base of a (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid.
101603105	7.250253 6.573994 -1.4245602 -2.0911396 -5.529246 -3.8848846 -5.357769 -2.507771 1.1877425 6.148384 6.766325 -4.8535004 -1.5717044 9.532896 -0.41481435 1.3436126 14.208213 -0.44745684 -6.959778 5.166502 -2.5270565 -8.075172 -9.435058 0.46998826 -6.9905825 -0.12359263 -1.1697693 11.365999 0.9159014 -2.325073 3.1805801 1.3772422 -0.6860801 5.9026375 9.605436 -2.2428603 -1.4222412 4.553451 -2.2140374 -0.27372247 -7.185957 2.8639598 12.543699 -2.1724305 -0.85170245 -3.6368384 0.8044189 -2.1761138 -5.0435295 1.5770242 7.7733884 -3.4413385 2.2623043 2.6106079 1.1395636 10.599486 -1.0725728 7.617091 -1.3840578 0.08370176 7.3762836 -6.551454 -4.873499 13.313009 -3.1056387 -1.4386322 4.1839757 4.0136395 3.5428467 -1.9730178 -3.98925 0.8121395 -5.235164 -3.0661423 4.402485 -3.6675956 -0.8829281 11.7693615 5.047063 5.894239 -4.509198 -2.8828413 0.04597701 9.512045 3.280397 -6.688517 3.0699444 -4.4586177 11.561436 -4.0638056 3.3264558 -0.526848 -6.956793 3.0491755 -6.390669 4.1276407 -0.35495433 1.5422274 -5.5063314 -1.7271444 4.181822 -9.908102 -8.502664 -0.07420212 6.5780034 5.2147055 -5.9049883 -7.5214415 -4.2129316 8.0320425 -5.15501 3.6170256 4.956585 0.3431299 7.8390293 -6.1620955 -1.7273016 -2.7837071 7.8777614 5.978458 0.1969149 2.65276 -4.687585 -3.2394342 8.836777 -9.207756 8.450466 2.57611 -1.7863243 6.6143312 -0.33426923 1.8651817 -11.075452 2.9685903 12.375181 4.171083 5.101957 2.9495373 9.111325 6.6876545 -2.3312402 -1.8004593 2.3207736 5.116017 1.0398741 -4.843465 -6.5487447 6.0122805 -4.177439 -1.3902766 -5.0582414 0.7199685 -5.733401 3.353052 5.26116 -1.2704232 5.6071568 3.4365363 4.541447 -4.0734396 -5.433102 1.250966 -4.93282 -2.4209583 -9.772351 -2.102672 11.965142 2.6941733 -4.333913 -5.452317 -2.2892404 3.4546118 2.5345044 -1.619061 -3.2140496 -3.1291544 -0.22438672 4.929998 -1.5108749 5.117498 -3.657075 3.9206166 -7.478359 0.21457596 5.2132287 -0.1951836 -4.3818035 0.9731485 3.685338 0.5339813 8.49505 3.8374639 4.9555407 -5.36166 0.57486534 1.2012441 8.526872 -1.3309169 2.4369419 3.55574 2.0640473 1.2818317 3.749012 8.853955 3.4134996 2.7136252 5.6098905 -0.4469001 2.4733043 6.31015 2.5734763 -1.0315965 -3.7788749 -6.8828697 5.360148 2.2768984 -0.24435349 -6.3088536 0.720671 4.4278235 5.5010347 -4.7778196 -4.2911425 -0.48924062 -1.2148606 -8.44332 -2.7721999 -0.11083475 0.2224308 4.9949884 -1.4475688 -0.49237674 4.8742576 -2.0340948 1.9821657 5.983488 1.4056915 0.75464433 -2.1520684 -8.711772 -3.8631501 -3.3594828 -8.081086 2.2729707 -6.0461326 -4.9311357 0.5789884 4.8942327 -4.590449 -5.6208434 4.252907 2.0338194 -2.4325705 2.7931964 0.65437686 8.598744 6.22357 -5.471149 1.9877642 -1.501796 -8.829056 -0.4804777 -3.9527023 -0.13538533 -6.482814 -5.8569193 2.351167 -1.4127425 5.5730395 -1.4340194 -0.9732921 0.4480891 -2.0740433 9.117034 6.0101347 -2.0313435 -2.9591696 2.3519154 -5.033401 -5.0959377 -12.390448 -5.209443 -2.8156302 1.8755012 -1.3932183 -7.0840983 -10.083886 -1.7854594 7.896008 1.7316139 4.997896 -3.6038055 12.467234 5.0745926 -2.9747057 -12.169925 2.4820046 -5.580517 1.4979943 8.319835	Gibberellin A15 (lactone form) is a C20-gibberellin that is the lactone form of gibberellin A15. It has a role as a plant metabolite, a fungal metabolite and a bacterial metabolite. It is a C20-gibberellin, a gibberellin monocarboxylic acid and a lactone.
25010745	-0.013182126 0.72784007 0.12748533 -1.6825938 1.8693753 -2.0085468 -1.8728395 0.9536599 -3.8862135 4.0535064 2.3779914 -4.2763777 1.6696038 0.23469636 1.2794456 -0.7933762 0.756379 0.4923341 -5.7783527 0.94970113 -2.491131 -0.842368 -0.9760134 -7.0774035 -1.4928222 4.275058 -0.02111274 5.518483 -3.6315985 -3.6272275 -1.3700311 -0.98489237 0.041384023 4.1256394 3.9274518 2.3266234 -4.8829994 5.9512644 0.18459703 3.6110494 0.040474772 -3.982733 -0.8413666 2.6364734 -4.3054934 -0.65373236 0.50602865 -0.046652846 -0.8716146 2.427894 2.611166 0.6246657 3.4127007 2.719682 3.6827538 -3.278744 -0.7123263 0.54360014 0.34535056 -1.8546062 -0.98073524 -5.47124 0.7550356 6.5076284 1.206384 0.026717037 -1.2898016 0.06389034 -0.81595635 -0.7381814 0.9091381 -0.16215514 -3.0484762 2.1921737 -1.0358638 -0.3621888 -1.9378201 0.4253878 0.77895355 0.028539374 -3.3163471 0.04998222 -0.54308814 4.6517015 0.20611599 -0.72152245 0.11226958 0.7243879 4.135055 -2.1177354 0.34366348 3.7184496 2.6701229 0.5162391 0.027618255 -1.778366 -0.3377934 -1.6204196 2.8435783 3.5982366 1.7237284 3.2564626 -1.321244 0.37894717 -1.9336797 1.87675 1.3606582 1.6538346 1.7232794 4.9396853 -2.9258528 2.6742268 -5.099778 -1.2705895 -1.0435671 -1.9677832 -0.77378803 1.2248619 3.1046185 4.508144 4.116733 1.9553522 -1.2366062 -0.6439842 2.6131196 -6.0194 4.311215 4.1360955 -0.5299002 3.3625083 4.5585036 -3.1755047 -1.3328025 3.221475 0.76188177 -2.4343069 0.9594272 0.27193582 5.2511845 0.7547852 -3.3240507 0.45665377 1.5718799 3.5325518 6.3805146 -4.8014264 -2.4264863 5.0740466 -5.7379823 0.5297704 0.2561067 -0.6585121 -2.6598055 1.5292926 -2.1088371 0.14935711 0.22720861 4.3258705 6.8056846 -1.3634396 -5.5421543 1.8926065 -2.2847304 -3.1915088 4.094201 0.6981816 2.2621672 5.3984475 -1.4786404 2.144453 0.44683167 3.299125 -0.7714261 0.6325375 -0.17385802 -0.6300356 7.0160294 2.2650094 -5.409862 -5.805543 1.5336294 0.24577971 -1.0119839 -0.77581394 3.9588826 2.5499465 -2.7069337 -2.1101289 2.6594882 3.6696188 3.0454044 4.910973 -0.722796 -1.4757183 -1.8859013 2.2065194 -0.24137372 1.9058919 3.7887554 -0.5009786 -2.7598162 -2.2224271 1.865913 1.5429239 -0.33788687 -3.3809514 0.06872839 -0.79760003 1.4776273 -0.92999184 -3.4083366 1.4500751 3.0845432 -3.4418652 2.2276435 0.8832606 -2.9914842 0.13857023 3.0741875 -2.2790117 -1.6942643 2.2936876 -1.3312331 1.5960814 -9.450012 1.7813256 -1.0770292 -1.5756607 -2.5141332 2.9496548 0.55276394 1.054537 -2.3911834 -1.877146 -0.3606378 0.5962679 3.5148168 -0.59616274 -1.062119 -0.13831602 0.64652103 -2.0524716 2.8249407 -1.7660738 0.25245205 1.2544167 3.1645455 -2.6359773 -1.7899314 4.506898 2.4517 -0.027455298 -0.17549942 1.8207728 0.36803192 -0.7009397 4.289585 -5.6810265 -3.4213617 -1.9282951 1.6453774 -3.0499144 -3.6163783 -3.7239742 1.1873178 0.599411 2.4736574 -1.2191488 5.0078964 -0.13434905 -3.0269217 -2.603925 2.3018785 3.8663619 1.0769459 2.9482436 -0.733375 -0.9267388 2.8821082 -3.6625104 -3.3362253 -1.6309049 -2.840661 -0.37561846 4.535827 1.7983484 1.4567622 0.11662881 3.2891965 3.5193245 4.5115337 1.2093129 2.0038824 -0.36048162 2.084712 -1.9127365 2.3926694 1.7272573 2.7236092 0.5754361	(E)-8-(methylsulfanyl)octanal oxime is a 8-(methylsulfanyl)octanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and an 8-(methylsulfanyl)octanal oxime.
118796870	0.26400912 2.458036 0.92684835 -3.6628711 1.6571879 -6.493144 -1.9222845 0.9597457 -3.3648815 1.669404 4.5532923 -5.8131948 0.10898203 2.2873104 -0.45293826 -2.5232024 -1.8834643 -0.21556216 -9.017166 2.6427245 -4.070804 -5.9073944 0.60344064 -4.0597353 -3.028341 2.175001 0.51302534 7.028424 -1.9521365 -6.501051 -0.32929483 -5.9491534 -3.3761394 2.77216 4.2390437 4.214171 -1.9751343 8.144693 0.7583029 5.7655296 -3.814937 -1.5845206 -2.2688665 -1.0955337 -7.2264237 0.69903606 1.5197386 0.010997459 0.23928173 3.2578309 5.3139453 0.8393276 4.295206 0.14484705 4.5760713 -2.266008 3.0208845 0.47820687 -2.3270245 -3.1195686 0.806065 -6.0508776 3.6707737 5.094566 -0.6547206 2.0882447 3.0666826 -0.061849535 2.3530817 -2.147702 -0.094224066 3.4761238 -5.1694736 2.4679046 -1.5751826 1.2330401 -4.9251976 1.9362998 1.2266592 4.724862 -3.3976116 -0.8993223 -1.7381634 3.4154143 2.6864479 -3.0510197 2.368577 2.7571378 5.3411903 0.056881513 -1.9957255 1.1904706 1.5221459 0.36148664 -1.7825804 3.1582456 2.2840998 0.8338924 0.5914159 0.42881447 2.869054 -0.49119937 -1.7187673 -2.6331186 -5.8501234 -0.35577512 -2.1435943 -2.3719518 0.9508978 5.847963 -4.8323655 -2.2075365 -7.1686835 -0.7399417 2.9073522 4.195195 0.32594672 3.8920465 2.2671826 2.259235 5.7221756 -1.1842275 -2.7403238 -0.674506 0.9371858 -9.994901 7.794946 9.642555 -1.0732173 3.5607657 6.020626 -2.3072636 -4.7263727 2.9148304 3.4251878 0.38701832 0.34459552 0.35039234 9.644942 0.8355982 -4.4231887 0.034315377 -1.3812556 2.648602 7.8648415 -7.3941045 1.3290254 4.0746226 -2.9021993 0.85044765 1.2594543 -0.2773286 -9.438305 0.98841846 -1.4155124 2.3127604 3.2558656 4.884924 8.300108 -1.5450062 -5.6308236 4.0738215 -1.9801054 -5.776648 3.0929847 -3.51318 4.455666 5.396242 -2.0926874 4.1198716 3.146951 7.4244146 1.2883055 4.119078 -0.4517388 0.71317995 10.099905 4.2906566 -4.73533 -7.942053 3.067921 0.46716267 -4.741718 -2.8925254 3.82121 0.7972391 -7.3295875 3.5551946 2.3690722 4.581034 6.7985764 9.486122 0.44014183 -1.4176488 -0.19645509 -0.30470866 2.5733845 3.8732653 1.3911672 -0.035397455 -3.285399 -1.1513103 1.7933902 1.5036135 2.8036036 -0.09117298 2.0198236 -0.34709305 3.6252024 3.339789 -1.1226138 -0.50111943 0.41328728 -1.288713 -1.1047697 1.4639776 -2.7419972 -0.661149 4.399645 -1.1825945 -0.82772386 4.143073 -2.4657838 2.5816417 -8.531022 -0.9391493 -2.927774 2.4550612 -2.1291146 1.9855134 4.87808 3.760978 -2.696599 -5.27836 5.627914 0.99841523 6.3455896 -1.2038528 -4.4182787 -0.9538739 -0.07702415 2.0568912 2.3384438 -2.1714509 3.7608247 -0.4771804 -1.6341202 1.1717504 -2.764223 0.7755634 3.3213067 4.518845 -0.989879 0.76637864 -0.6074873 -0.52960753 4.6857896 -1.0371846 -0.9851897 -1.549999 3.8085918 -4.3613834 0.80618477 -3.3855648 4.836711 2.8421514 1.0342119 -2.1955118 5.0273547 -1.4382396 -1.829852 -0.87877095 3.315197 4.2616725 4.716979 2.6810493 -0.29608697 -2.403793 0.6295258 -4.16454 -3.0316758 0.18618837 -0.8205039 1.768087 4.023017 2.0359828 3.4779422 -2.43628 1.3986892 -1.9636794 7.53892 2.9583766 4.468448 -5.0174947 0.9924524 -8.582884 -2.3165507 3.458405 2.9667826 3.8525298	O-(3-hydroxyvaleryl)-L-carnitine is an O-acyl-L-carnitine in which the acyl group is specified as 3-hydroxyvaleryl. It has a role as a human metabolite. It derives from a 3-hydroxypentanoic acid.
53477584	5.9758434 13.252563 5.2167068 -4.7492275 -6.679159 -27.107838 -2.1485271 -2.817053 19.438622 15.346903 10.981931 -14.662988 -17.440727 24.939898 11.523249 -2.6006029 24.493423 -13.540705 -37.75424 19.008366 -11.956349 -34.195187 -23.139082 -3.021397 -22.482155 8.6531105 0.90156066 25.075483 1.9915477 -15.89751 5.2113843 0.8859383 -0.32653448 17.828234 35.87598 -1.7385199 -7.500173 18.265785 -5.612425 0.30973372 -22.34928 9.800864 17.973566 -3.9108229 -5.793902 -0.87701774 -0.59628046 6.3304095 -4.3059874 28.989975 16.014307 -13.521184 18.199696 0.47880453 20.890463 15.307569 -5.614091 23.021767 -6.872782 -1.8758416 15.596573 -18.157213 -4.9829655 24.959606 -13.2142315 -6.8753324 7.501148 10.18479 0.8344088 -15.470193 -8.977222 5.6778903 -22.443537 2.5323539 7.143242 -13.7738085 -19.639051 27.344225 3.8545678 9.641146 -14.494086 -10.505985 -7.354525 13.790447 9.585292 -8.237179 13.639871 -4.162375 20.984604 -7.4719424 5.151556 -3.0189075 -7.730688 5.799926 -2.939552 1.754351 9.151149 10.331434 -7.525423 -9.696728 12.975354 -17.258694 -21.862333 2.9633698 18.389551 14.62242 -10.368237 -13.04922 -3.2553189 16.456095 -20.351257 16.550545 10.477362 -4.3779073 27.533201 -18.263288 -4.4293156 1.7091715 20.37717 20.491272 16.807428 9.600904 -17.379892 -7.434419 19.377047 -38.97609 29.420874 11.900545 -20.026981 18.530365 -0.26140773 4.410344 -25.851713 20.27274 36.931953 13.758803 11.78835 -1.0342898 30.225994 26.095345 -18.837484 0.47014916 6.6328144 9.6821165 27.092579 -17.874659 -19.30762 23.80873 -19.210098 1.8741356 2.7817185 2.2324972 -18.28448 6.6982436 7.630367 5.7596354 26.54089 16.824343 32.006035 -11.702998 -26.15924 5.646815 -15.43989 -3.8946295 -10.295457 -1.4746001 45.616283 11.569442 -21.463753 -5.888876 13.951579 21.705425 7.6020265 -1.0218234 -7.470613 -2.8053355 9.267593 21.820251 -5.1005826 1.0924226 -20.22143 9.096108 -22.26369 -1.4237747 7.891038 -5.4904513 -5.750673 -6.445198 6.0059304 0.336071 18.144472 13.638763 7.7107124 0.06988554 8.028288 8.373835 12.039672 -1.527262 4.3292346 6.3443413 6.224588 3.5936503 14.003596 28.748466 10.500357 5.2702804 5.968151 1.2442313 4.3626313 18.290812 2.747204 -4.5126495 -20.605612 -15.013257 -1.5003871 10.313454 -1.1154804 -2.5415847 6.274236 -2.9127443 4.8063474 -10.708802 -6.586869 9.799247 -3.433504 -25.594872 -14.544686 7.03932 9.13826 14.275915 -1.3992994 5.521668 9.038324 -3.8041863 0.07543133 5.216646 18.451864 -1.8249333 -19.25877 -21.718338 -11.132409 -0.7178445 -9.519303 1.4043397 1.740688 0.08373675 0.3467883 1.5704858 -8.115184 -11.88208 4.9244733 5.2444572 -13.116853 8.246429 10.0184555 23.141193 6.592775 -23.535192 -3.0689375 5.609472 -21.465843 -3.0375462 -4.6290197 -0.85870284 -2.3055778 -11.544361 12.4873705 4.486064 18.480927 -6.686143 2.5416262 -0.8806975 -3.1458044 16.232876 26.560284 15.3036785 -3.9507833 -4.5276275 3.5245218 -0.89915746 -12.6453705 -8.923416 1.6089989 0.26738036 9.814167 -17.342707 -23.433601 -5.302609 27.156828 10.541597 13.314689 -8.873242 37.82419 4.8068247 -3.1457422 -34.107075 -1.3036712 -10.367645 13.509675 12.364115	Soyasaponin I(1-) is the monocarboxylic acid anion formed from soyasaponin I. It is the major microspecies present at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasaponin I.
3372845	2.6977987 1.3024668 -0.7533535 -1.2498443 -0.2391772 -1.9204373 -1.9342947 2.1022844 -2.0889013 2.6860757 4.2060995 -2.6190343 -2.0575233 1.5287107 0.709216 -1.2225626 1.7266872 -0.7233722 -2.2922914 2.7281296 -5.0049777 -1.1944896 -3.367235 -1.0755891 -1.6474217 0.31052935 1.5865284 3.7841575 -1.7554591 -1.003902 0.24096298 0.73338103 -0.7008452 4.05739 3.6726167 -0.10165256 -0.6875327 1.0857784 -0.31193757 -0.8017452 -2.8918684 0.1110042 4.192379 2.4007874 -1.4565045 0.6180724 3.2465167 -1.8988806 -3.7514043 2.919562 2.7076368 1.4132057 1.6878186 0.87849134 -0.24189366 3.4893034 -0.71493465 3.1007123 -2.20332 -0.9364226 4.36759 -1.7025815 -0.120235875 0.85209215 -1.8570706 1.394173 1.0306993 2.1327937 1.5982223 -1.5734516 -0.07071535 -0.5794766 -0.44165477 -0.97537553 -0.3070789 -3.1245334 -1.623404 5.239962 3.2094803 2.774547 -2.503346 -2.9711287 -2.0685244 3.7640915 2.344511 -3.2120864 -0.94208014 -0.63591707 6.254243 -1.2442511 1.2187676 -1.6905863 -3.540817 2.9383855 -1.8768573 3.2118423 1.7851087 -2.444328 -1.86354 1.6816344 -1.1963142 -2.0671704 -4.8648014 1.0248468 2.6426342 0.3056271 -4.308239 -2.3800464 -1.030299 2.5578463 -6.1983724 1.1328038 2.9530509 -0.07051353 3.432658 -2.0412734 0.42224094 0.28407007 1.6062512 5.5152407 1.7979087 0.4768691 -2.7957006 -3.2891054 3.5289176 -2.5812967 5.104004 0.20866917 -0.092274845 3.7220063 1.7223986 1.3064363 -4.22246 4.4056654 3.0778584 -0.6212686 4.3119693 -1.5320362 2.2771978 3.0151906 -1.0904441 -0.76032937 1.0643965 2.04629 2.4768093 -0.087832265 -3.6297321 5.648204 -0.28135002 -0.0001951009 -0.015437156 -0.7247819 0.85620475 -0.77740455 0.7886977 -1.2694207 2.1309648 -0.57541525 1.9995214 -0.8998174 -2.2721152 -0.7801291 -5.4542503 0.14769396 -1.7864307 -3.7464988 3.6786475 1.3011459 -1.9820006 -2.2059343 -0.39699548 0.25048888 2.6156201 -0.68482995 -1.1852481 0.5429612 0.3970769 4.053077 -1.6655684 -0.38489515 0.46907228 3.4850936 -2.1746078 2.144426 1.4325109 1.1843361 2.4750433 -0.7729026 0.08221364 1.3145862 3.585186 3.6070065 4.2736597 -0.2256807 -2.371674 -0.37074357 2.3118644 -0.09283712 -0.17573452 0.72937435 1.0603702 -2.9113476 3.6953626 5.0671024 1.6984314 3.0712748 0.44459432 1.6307664 0.26415735 5.4045787 -1.2558087 -1.0183761 -1.8044119 0.6639107 2.606312 0.40772974 0.17551795 -4.8403387 -2.6761494 0.6090794 1.0886997 -1.507979 -2.5606475 -1.06087 1.1684581 -3.4602392 -0.7526382 0.17815168 -0.7184632 2.3927515 -3.628986 0.07196681 0.9532979 2.0390532 0.62645054 2.2139072 0.77006507 0.70114845 -0.39863864 -2.5068338 -1.073314 -2.7742028 -2.7432628 0.35371208 -2.9857478 1.2867782 3.8130412 -0.08904043 -2.2175074 -0.71831423 1.4908196 1.6771214 2.8717902 1.423947 -2.7380302 2.3685267 2.099087 -3.019372 0.019295603 -1.7134393 -1.9629563 0.50719726 -0.012224019 1.5868212 -2.2045634 -2.8371127 -0.5976537 0.70526904 3.6123946 3.7997546 0.29566836 -0.7186916 -0.13795239 3.7428026 4.4802947 -2.32892 -1.2231002 -2.771101 0.5166992 -2.5811384 -3.741619 -2.9583418 -1.6319749 1.4036385 3.7524738 -4.8453774 -0.00024041533 -2.6738353 3.9096138 1.6799679 4.0412683 -2.1677613 3.4583032 0.18000267 -0.772641 -4.2767367 -0.61461043 -0.58216935 0.8379955 2.7574217	Cyclohexylsulfamate is an organic sulfamate oxoanion that is the conjugate base of cyclohexylsulfamic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a cyclohexylsulfamic acid.
92136165	8.250644 19.29444 6.037483 -8.151052 5.0462775 -23.91343 -5.1881523 15.4070835 4.871345 14.546288 18.121864 -13.380075 -0.16039851 7.632405 6.270275 -11.586605 6.1886034 -1.5834396 -31.29122 10.981449 -20.431181 -18.172386 -18.636671 -16.470022 -17.210825 5.7214932 4.891621 18.742985 -8.862482 -16.145329 -1.7527176 -2.438128 2.1224606 15.824216 19.970867 8.30966 4.1614943 17.842705 0.57674026 4.773467 -12.242403 0.14238772 -3.305146 -8.60646 -16.669008 1.8220569 8.183988 -0.40465873 -3.6264234 7.344998 22.935625 -2.505446 14.013801 11.172057 18.461836 -5.1517086 2.5729012 -2.8908715 -9.459226 -12.661002 6.439913 -11.329057 8.835179 13.924044 -4.0230155 0.7136041 8.111223 0.2931971 6.291963 2.0201457 1.3836862 7.80428 -21.437263 6.616052 -2.6720467 2.2900057 -19.732609 6.8716993 6.3126135 5.0004334 -8.949151 -10.240823 -2.1427205 8.322031 2.7519143 -2.856492 12.125617 7.608487 15.524153 -8.037753 -4.1285157 0.0022194982 6.4410925 3.8845522 -8.033259 0.7558514 16.281996 -1.8946161 5.901349 2.1972802 9.940924 7.922499 -11.0323305 -1.5388496 -3.1097941 -2.6731713 0.53773105 -3.0167458 7.2447762 21.599663 -18.21446 -4.9063134 -12.618572 -3.0369968 14.492989 -0.45568508 -3.1391082 0.8262024 14.650618 13.598416 19.24148 -3.2433314 -21.849316 -0.40158293 11.239635 -23.990635 29.027002 16.017956 -1.7366229 21.199604 12.857564 0.22852302 -18.785154 19.509846 24.666344 1.8739268 7.5777454 0.371308 28.009577 16.679672 -1.4416122 -6.37921 3.1160228 16.701284 26.513752 -24.410845 -4.3587313 25.50639 -22.5684 3.038489 12.493442 1.6102703 -23.787004 2.310943 -3.3721929 3.4910913 17.638525 20.71499 23.209057 -11.247422 -15.209513 3.2811255 -19.97572 -11.879078 8.574663 -12.522415 26.591019 12.693424 -19.908491 -1.1043482 7.410885 13.655123 10.486926 -5.8011656 0.27589783 -7.267222 23.72202 11.729282 1.6294528 -6.2891474 1.4468294 -0.03730327 -7.7237964 -2.804386 11.815922 0.21010882 -3.9280784 -2.80851 3.2609959 -0.7414732 13.813258 13.860401 3.2012393 -3.300874 -6.838368 4.513148 4.3221397 -4.1409698 -2.6891394 -0.8746826 -8.730868 -10.399141 11.0248 18.374653 1.275463 4.2450914 3.7693665 -3.2943604 13.724617 13.871458 1.2802216 2.9307065 -0.2539489 2.71708 0.07256171 10.74683 -3.4621165 6.6267557 13.206996 0.31591457 -2.453633 -6.7176166 -9.921412 7.900127 -17.106207 -9.406721 -3.986814 0.0006294176 0.9820206 -1.818048 -1.5431302 13.172056 -5.8187737 -7.3314686 2.6668475 2.5172193 17.630062 -6.335271 -2.655527 -5.9395266 7.404228 1.3037027 -0.7481683 -7.8001494 11.495398 -0.8244503 3.3533673 -5.571833 -4.0072184 -0.18147472 13.615445 7.6016455 5.9981728 -0.206328 -2.1698933 7.7366433 4.798825 -18.876375 -4.2768326 -4.0971856 -1.1874828 -8.860517 -3.9580193 -3.8639731 6.5077405 -2.5294516 6.1574416 5.332285 10.417409 -6.1652503 -0.21831305 5.3535047 14.729141 0.21520808 21.536058 4.119351 -0.1439381 -12.04665 1.3311379 3.8916519 0.8451078 -5.267122 -9.753556 0.28138906 13.801521 -8.890992 -0.55985856 -7.7871656 8.565131 -3.616022 18.67943 1.1590343 15.337631 -6.4198914 3.3839247 -17.476044 -3.4831872 9.890906 6.182205 7.567693	2-methylhexenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 2-methylhexenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-), a 2,3-saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 2-methylhexenoyl-CoA.
6454686	-0.77680844 5.5775 -6.674157 -21.074915 -9.836408 -7.724347 -10.094014 11.254389 -10.263665 17.432741 15.359628 -14.109064 15.733766 9.419986 10.878837 -15.741567 11.572399 2.4564912 -29.074581 -13.02484 0.72506374 -12.729595 -7.5677476 -24.35561 -6.1244087 -2.8234065 6.78334 37.87002 -12.644334 -15.432567 -3.992625 -2.077322 7.9970617 6.0366964 19.168839 12.698137 -0.3585257 11.373479 1.4596757 1.2798415 11.998373 -7.6082573 0.8876062 -18.028006 -17.877333 6.91381 2.6065364 3.4584215 -3.5684118 13.904968 17.469862 -7.4739766 19.621237 21.209208 10.81976 -6.7561903 -9.926867 -8.862596 -2.616734 -14.578674 10.390407 -15.340138 0.9193509 23.490019 -10.369117 8.918193 6.340618 -7.528744 16.72678 1.7084907 12.806805 8.773577 -23.97544 4.531373 -8.826698 0.2450976 -15.572139 7.5054607 12.728229 -7.894495 -12.694598 -0.956517 -6.014685 9.675879 4.6937513 -0.49780858 1.5624648 -6.192927 17.07001 -5.5606313 -2.9534376 6.409168 21.099915 3.583015 1.4421825 -0.9482277 12.131689 0.30494532 3.7808387 -3.7289097 5.3379683 -4.380616 -18.911379 -10.599659 -8.516684 11.060463 -2.3456416 -5.2682986 13.197766 8.716504 -7.514158 5.1224284 -26.069088 -4.7347226 -5.865835 -10.894441 -7.499649 8.857507 12.837303 29.848503 20.117994 2.850577 19.646387 8.179915 6.290835 -34.20502 19.594282 21.622496 -4.7791276 19.113855 15.443597 -4.2851663 -23.184267 12.296849 22.094841 -3.2193656 -5.177715 5.671931 41.604424 22.233698 -17.854486 0.2842803 -3.226026 16.75574 15.576449 -54.16284 -7.2286015 5.7777786 -33.205635 5.559993 -10.184764 -3.8979216 -37.58675 16.188011 8.489774 -4.337521 15.283468 25.71134 34.910835 -16.49415 -33.145836 8.114706 -4.404141 -22.092434 9.840847 -3.5281408 5.924288 24.489594 -16.49529 4.478972 8.331821 21.444016 -0.49894062 9.12973 -12.080698 -7.532329 27.031158 20.179049 -15.936677 -13.496388 4.7735753 -0.5151782 -20.015709 -2.889422 21.178423 6.7703986 -14.743051 2.9788704 0.591984 7.0474653 3.7318776 27.07987 9.449606 -8.305112 -0.17820698 2.860774 17.378996 1.9378731 5.6968775 9.46104 -2.2041233 -2.3296368 10.816205 12.106095 -4.545653 -6.5745463 7.5805197 -10.457354 9.202807 1.7305198 -15.708615 12.386325 2.536114 -21.948423 13.21196 -6.1981177 4.746259 -2.4009666 18.689701 -7.1162157 0.8703736 20.098684 -20.046247 9.987995 -31.9891 15.211787 -6.2423053 6.1415033 -0.66337484 4.987314 4.5697145 8.424879 -10.119313 -15.40106 7.0521445 4.1041236 7.19559 -11.999138 -9.582733 -18.494713 -3.912808 6.7489533 -1.4730935 -7.663994 -6.381343 6.7189455 1.9732852 0.28144106 -10.480933 21.37816 8.916802 0.5687801 2.0977461 3.2126687 1.9856454 -8.11264 14.676641 -15.199688 -6.5866537 -9.951572 -4.4192376 -26.44386 -13.080271 2.279746 -2.8577166 16.01709 9.57628 8.335117 10.715881 -4.441892 -10.564213 -6.9580426 9.862883 14.22797 3.0426252 14.39999 -0.25517404 6.261996 10.002472 -1.1037261 -28.264992 20.93253 -14.861489 -2.306441 16.379936 -4.64891 -1.5100845 -3.9380713 26.128675 18.238914 20.18646 9.530686 14.29381 5.7084713 -0.7732948 -14.87492 8.180992 9.118554 7.6755443 6.774901	4-hydroxy-3-all-trans-decaprenylbenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 is substituted by a decaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-decaprenylbenzoate.
91845940	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076037 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.056218 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.106868 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.6275063 11.929899 0.50187653 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.723725 1.2086354 -8.1484165 -18.997438 14.477345 -2.034885 2.149269 -8.80338 -8.832501 -6.0497723 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675827 2.2456665 -0.8849635 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127227 12.198043 5.784292 0.05041632 3.8765008 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763754 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465324 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275759 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.14635 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915823 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.68873054 -0.170643 10.499933 2.9981654 -2.3677132 -10.28207 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.3952419 -8.576841 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.2984996 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->4)]-alpha-D-Manp is a mannotriose that is alpha-D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding alpha-D-mannopyranoside. It derives from an alpha-D-Manp-(1->4)-alpha-D-Manp and an alpha-D-Manp-(1->2)-alpha-D-Manp.
86583490	6.4531884 21.959082 4.275759 -9.037252 7.058478 -27.647852 -2.6802034 17.190271 3.2987733 13.65793 16.450687 -18.355175 -0.5749137 7.061199 4.529719 -9.127697 6.5733495 0.5758077 -36.34784 15.2762375 -22.54296 -19.470549 -18.659191 -21.403141 -17.147879 9.350323 4.4961586 19.706491 -9.428974 -16.544146 -0.09302963 -1.452563 3.397147 18.960045 21.070658 10.504258 1.398518 23.615952 -0.22508189 7.4653544 -13.9920225 -1.5761273 -5.2726135 -8.275861 -22.813538 0.23600355 6.0982084 2.091068 -2.7686424 12.957769 22.417778 1.4261553 12.582877 13.359124 20.334692 -7.018493 3.737374 -0.93173367 -7.5357656 -13.953231 2.974026 -16.38451 12.75846 21.779362 -4.0446754 0.5710666 6.0621114 1.4315174 6.356745 3.9789205 0.73271286 7.1630793 -22.887997 11.019407 -1.8223604 2.2172675 -18.361404 10.940144 5.5520635 7.580964 -11.585676 -10.143503 -0.89232206 12.696538 3.0797398 -4.300368 12.856098 8.445601 20.64199 -11.475937 -3.2057583 0.14993356 8.183869 4.5436344 -5.99414 0.29456192 14.552151 -3.3642821 6.8842263 5.457272 12.00489 10.882314 -14.005049 -2.7746549 -3.9301662 -1.1397113 0.56252015 1.2901105 6.9309835 25.323696 -19.299307 -3.2441554 -14.657081 -3.138555 13.866032 -4.0995274 -2.8073394 4.488071 15.623817 16.964037 20.303513 1.0645658 -28.683289 -1.5619842 11.97622 -25.192926 31.841513 19.523449 -3.8162422 21.338049 17.577007 -0.54549956 -20.320436 21.510292 29.705616 -0.3672846 9.029215 1.6242195 33.36454 15.069517 -4.546451 -4.9274173 4.6351223 18.596697 32.193012 -28.155554 -9.3759365 29.585852 -25.410257 5.347508 16.911518 -0.39786726 -26.15424 5.4423904 -8.687246 7.0116415 23.527058 24.07284 28.507864 -11.717943 -17.880533 1.7422398 -24.397161 -12.730893 9.713212 -11.901532 34.24266 15.16693 -17.942085 -0.041264005 7.533805 15.127605 12.14524 -5.3256035 0.20007885 -7.156979 30.724726 12.776087 -7.8735595 -10.253096 2.8454614 -2.980163 -9.608326 -0.14576736 18.54318 4.2396436 -3.0029755 -4.0329714 5.611847 1.7622092 17.457602 16.436272 3.2463822 -6.1257787 -5.3576856 7.960748 3.8514469 -0.80616355 -1.0194906 -2.3999388 -11.618167 -10.500566 13.47968 17.92475 2.5064163 0.11363371 3.7129824 -2.8311882 12.716149 14.547661 3.5000873 3.9585385 2.1600838 0.895173 2.6280453 12.116734 -10.053157 7.4370794 16.498037 -2.8141632 -5.6265717 -6.395814 -10.625373 10.815219 -24.359537 -9.574555 -8.560366 3.1611342 -1.6736379 1.5337659 -0.064069524 13.839178 -10.303486 -6.646921 -0.32190838 2.6830733 21.341743 -3.6345582 -5.4389167 -4.6426034 5.391489 -0.5139766 -0.30729708 -5.5391183 12.94362 -2.457594 2.3524752 -10.413045 -6.3699684 0.59701264 17.153608 7.844306 3.8490644 2.307944 -2.9088526 7.069656 6.5761757 -23.206057 -7.167382 -3.147054 -2.7378144 -11.581954 -4.671844 -4.22137 8.190386 -3.760699 9.877171 -0.09907444 12.13259 -8.3985615 -1.6809974 4.161221 13.398479 -0.74287474 23.428095 8.895391 -5.521889 -15.307498 2.0631268 0.076499686 -0.8463489 -7.666355 -8.051476 0.14424407 16.02479 -9.142468 1.0208747 -6.5885115 11.35647 -3.5910912 18.762924 -4.524269 17.709412 -7.408008 2.37696 -21.066181 -0.777418 7.3432746 9.492767 9.391414	2-carboxylauroyl-CoA is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 2-carboxylauric acid. It is a conjugate acid of a 2-carboxylauroyl-CoA(5-).
7408	-0.9943808 2.8724277 -1.3455845 -1.5447637 0.20415075 -3.0614116 -3.5761945 0.72546214 -3.6608317 1.0977032 2.2052891 -2.8434906 0.23426199 1.8719608 0.8113006 -1.2237256 -0.552313 -0.33812267 -3.6952183 2.0737534 -2.5439975 -0.3626542 -0.14158362 -2.2779946 -0.10406126 -0.43557683 -1.18574 2.346291 -0.33562368 -2.7858925 -0.48932266 -0.9984427 0.38471675 0.80837137 0.6295769 1.6468089 0.75391513 0.41744897 -0.8201139 0.6109861 -1.7133068 1.1667237 1.1684308 -1.1579642 -2.3572953 -1.0492234 2.6484492 -1.1382935 -0.619279 0.83458275 3.1401303 0.45205408 0.18504104 0.03462034 -2.0990047 -0.6095667 -0.11715727 -2.214563 -2.177875 -0.5771383 -0.8884837 -0.5358249 1.3963974 2.3588238 -0.7119861 1.8436768 -0.56848794 0.49811834 -1.7552607 0.971721 -0.6516559 2.8737957 -2.0052595 -0.045100883 -0.9909292 -0.21131246 -1.0289208 2.642145 1.3251699 3.7980065 0.8392395 -0.6664441 0.7972886 0.79459983 -1.2609602 -1.625634 1.7105156 -1.6301656 3.4875982 -0.07328117 -1.0149796 -3.5519993 -0.7335811 1.131362 0.050341103 1.5473214 -0.98055744 0.42570478 -3.5791912 -0.051888764 -0.6543995 -0.8066908 -1.0424286 -1.2055391 1.3717878 -0.01802586 0.043487117 -1.4004713 0.044859193 -0.31002784 -0.56274265 -3.4329622 -3.0774314 -0.89213526 2.3508992 -1.7757995 2.5350647 1.0413308 -0.11753887 2.051113 -0.3617805 -0.37771082 -2.5588906 0.22872223 2.8678913 -2.7013843 1.4970536 2.7781522 0.79078865 -1.108263 3.4048023 0.09598445 -2.9229345 0.6779826 1.2360172 0.73536414 -2.4018896 -2.3752892 0.084980994 0.27512532 -1.1164789 0.11150783 0.04974484 1.255691 4.998063 -2.9365225 -0.33691782 0.6065883 -2.6189086 0.8199468 4.027702 -3.4457746 -5.2921114 1.5662462 -0.29791838 0.02296488 0.44958836 -0.12317842 0.016635302 -3.8217545 0.49807236 -0.69076836 -1.5178833 -1.5790036 1.2174582 -0.64357704 4.676773 1.3747644 -0.2748111 -1.8061118 -1.1854013 -0.61331224 2.3085184 0.37079972 1.5323353 -2.3749971 2.6021605 -0.30221355 -3.9388447 -1.9472604 3.6940408 0.023700222 -2.1208947 -0.69201636 2.3598077 1.3644675 -3.0899234 1.255981 -0.45650044 0.5197628 3.0307553 -0.55438924 -0.34106266 -2.4741876 -2.2097504 -1.0861508 1.7466061 0.7995282 -0.056408606 -0.26976973 0.14493605 -3.6882362 1.0999395 1.0149028 1.1208626 0.031309053 0.83772266 -1.1513093 2.692087 0.8440744 0.39387864 2.379893 -0.237753 1.38377 1.1876441 0.9095406 -1.5492258 1.9848933 0.027711809 -1.3781416 0.9525022 -3.329956 -2.0914152 -1.554559 -4.613537 0.8017421 1.8236428 -0.89151496 -0.8293393 -0.05484529 1.2318614 4.7167425 0.56117177 -1.0225167 -0.21291167 0.009743586 -1.1782012 -0.15620297 0.80693054 -0.96634984 -0.33099994 -1.234387 -0.5323046 0.37325317 -0.58006763 -1.1847955 0.21907833 -0.41436535 -2.3262796 1.2509575 0.7632806 3.05479 1.523624 -0.5567213 -1.631533 0.67418647 1.7471222 -1.703118 0.4523869 -1.4881915 -1.2369943 -0.50872636 -2.4862208 1.3947134 -1.217219 -0.5426693 -0.6013827 1.0053089 0.79237103 1.8399749 0.21512926 -1.3982524 0.25016606 2.6504204 4.4496784 -2.3552444 1.8559206 2.4149592 -0.15438202 -1.0059899 -3.3036308 -3.6899974 -2.561976 3.352179 2.0783854 -0.98585 1.9727671 0.2525447 1.7495089 -0.75249445 1.5407382 0.638103 2.4944746 -1.981929 0.2567174 -2.7379632 0.14045009 0.9722327 -0.3166142 1.554243	1-phenylethylamine is a phenylethylamine that is ethylamine substituted by a phenyl group at position 1. It has a role as a human metabolite.
54684453	1.1242367 1.6302791 0.8992442 -2.0362034 -2.9735181 -4.434337 -0.28810793 1.3853517 -1.5425268 2.2058444 3.0177999 -1.7854913 0.93791866 -1.5842992 -0.12843814 -2.127469 0.187314 -0.34226066 -2.073203 1.572827 -2.3542523 -3.4275799 -1.1929964 -4.249399 -1.7265106 0.9011642 2.1184123 3.7373223 -1.6692094 -3.1534636 -2.6784554 -2.317323 1.0979763 1.9762976 2.0770826 2.0798657 -0.08818643 2.0062857 1.0283712 4.7501564 -2.1395304 0.46243745 0.66366434 -0.29616782 -1.231959 1.9548224 0.15283178 -0.6371559 -2.028031 -0.6789882 3.7464957 -0.0139722675 1.0784152 2.9497054 1.8707345 0.8614496 0.43278942 -0.17820275 -0.2665308 -0.6375727 1.3442893 -0.83613706 -0.52183914 0.99550295 -1.8820255 1.734334 1.9275076 0.6676241 1.9046758 -1.7371038 2.960554 2.3806129 -3.8164573 -1.7938739 -2.6878006 -2.1556091 -3.2482057 0.15887219 0.3801256 1.042497 -1.832444 -3.5122247 -1.4757841 0.66222686 1.5194542 -1.6440533 -3.2888863 1.9959768 -0.27598053 1.007065 -0.130972 0.40068442 0.2983039 2.2790027 -1.7368906 0.6692027 1.3279167 -2.0245552 -2.2719955 -0.4994397 2.2299876 -1.9363352 -1.8384507 -2.3273296 -1.7619455 -0.49094057 -1.6635392 -1.021238 0.6179652 1.584369 -0.09876081 -0.30077916 -2.3473592 -0.8205359 1.4479336 -0.2217176 0.5918181 1.2593945 1.4160538 1.8300234 2.3609812 -1.962047 -0.053440392 -1.533864 0.36116475 -2.0419562 3.0004156 3.0444088 -0.822086 0.25597817 1.0119677 -0.3758222 -3.4666562 1.5676091 2.0742314 1.5730852 0.20927069 -1.2271572 5.0433598 0.6251118 0.42057407 0.1290148 -0.6515222 2.7767007 3.5498967 -4.7971897 -0.9145925 1.9586424 1.2757299 0.32222566 -0.76209086 -0.24504006 -1.8925258 -0.6926526 1.8265226 0.4444406 2.8677921 0.8124437 2.382901 -0.48436356 -4.391901 1.4146359 0.63152933 -1.7289313 0.44028836 -3.544818 3.489357 2.8121247 -2.551856 0.7424505 -0.0033090264 1.8382845 0.98738974 0.9472639 0.11104651 -0.43971384 2.8197744 2.2859337 0.6711736 -2.1687474 2.7656634 -1.427384 -3.737956 0.17484668 0.14413553 -0.47185773 -3.5567758 0.77344894 0.51078594 0.70146805 3.451503 3.2331276 1.8247759 0.17719981 -2.26295 1.2177335 3.4999948 -0.020493224 0.30693895 -0.9951884 -3.1244054 0.31526572 0.5624425 3.1665313 -0.9984279 -1.230665 2.976785 -0.30693227 2.1730478 1.3879722 -0.6324703 0.62980396 0.6633115 -0.6556122 4.15084 -1.4777683 -2.3913057 -2.6910446 2.2535653 0.95556134 0.74677 2.0041542 -3.5088222 2.008596 -3.5670614 0.6340119 0.10754454 1.886317 -1.2533042 0.2869436 0.48417816 2.3535006 -1.9341407 -0.71503055 0.8034962 -1.0157598 1.0973772 -1.7537808 -2.186133 -0.73680985 1.5958213 0.007779845 -1.810152 -0.4103553 1.1575103 -1.7706991 0.11607346 1.5235726 -1.8305819 -0.38580927 3.0877619 0.9285259 -1.1616493 1.124444 -0.7456114 -0.11977264 2.6197767 -1.4691731 0.67728746 -1.948406 0.7494961 -3.2404027 0.08593299 -1.2080231 -1.3215737 1.1258442 1.476395 0.3843094 1.8177071 -1.7805839 -1.0010606 1.3537194 3.8129323 3.8942573 0.9875282 0.8057963 0.7773662 -0.4893021 -2.1612453 -0.3604623 -2.5111172 1.5232148 -0.27543414 -1.5225507 0.49559963 -0.5678803 0.74677944 -0.29837632 0.13798967 0.6302672 5.4885645 -0.39223424 1.0704128 -1.1870295 -0.3045636 -2.267306 -0.23834865 0.41423804 4.2054024 1.4168652	Enol-oxaloacetate is a C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of enol-oxaloacetic acid. It is a C4-dicarboxylate and a dicarboxylic acid dianion. It derives from a butenedioate. It is a conjugate acid of an enol-oxaloacetic acid.
56955905	-4.708388 11.354996 6.176167 -0.8245302 0.87043023 -32.012135 3.7928333 -1.4802134 19.577864 6.9001517 -1.3312409 -8.095664 -16.292341 12.085205 8.587955 -3.8585727 9.141599 -14.123528 -39.000557 18.054811 -9.464872 -24.436455 -17.609808 -7.470718 -14.601883 3.9294624 3.4225576 9.74674 2.9906933 -9.430674 4.045652 -2.7348292 4.671715 14.091814 27.956398 -0.42256886 -8.486998 16.112328 3.3416216 0.0139727965 -18.082848 6.1123986 -3.4550495 1.5335608 -4.5805526 -0.15091121 -1.7289876 11.220745 -1.264285 34.0105 11.167075 -5.087383 16.34863 1.3821874 24.733126 0.8632414 -6.832928 15.921592 -6.15056 -3.0427265 6.8675647 -11.744256 1.4459037 8.925613 -9.784117 -0.39650154 6.8724813 7.348965 -1.6856374 -12.79048 1.0185542 7.302254 -16.481682 7.2656145 0.45065188 -11.053586 -27.284227 18.183651 -1.2347672 3.9977782 -15.137591 -11.290183 -8.522958 4.7795477 8.713711 -3.5005953 14.606107 3.5924215 12.300787 -5.6059036 -2.1803656 -0.68750584 -1.0196803 4.984604 -2.8357654 -7.867948 13.357892 5.3295283 0.867089 -6.2604995 15.562379 -1.9691715 -21.835773 -0.54124856 15.731395 7.1359997 -1.8563244 2.6284316 2.4493432 7.3481236 -12.119488 10.3696165 6.98205 -3.5317538 23.409721 -15.788525 -6.5948815 8.420599 16.574911 12.693064 15.001798 5.559158 -18.18551 -6.0329423 10.139354 -31.39297 25.979792 12.480594 -20.68453 12.740433 -0.48112833 6.5477333 -19.816341 26.40786 34.2071 7.433012 8.427317 -5.8030286 24.303488 22.215014 -13.580762 -0.21418768 6.1074224 6.467795 34.71614 -10.941166 -12.857956 25.570812 -20.748568 3.474586 14.299988 6.757313 -15.362856 6.4622087 -0.31575975 8.92504 29.645653 15.443492 31.17447 -7.547617 -29.03057 2.2756941 -13.507438 -0.6524346 9.179697 -3.9119349 44.96772 12.334064 -17.440271 -0.623912 13.076534 18.565289 12.601469 -3.3289354 -5.3216224 1.2081426 19.620934 19.811419 -4.7783585 -2.728772 -17.84041 3.5631473 -15.954646 0.06965774 1.2688065 -6.714398 4.92285 -12.987372 5.5540686 -1.7276466 10.400496 8.679071 4.0315123 11.050082 1.7700701 11.517109 2.7757387 1.5240259 3.4781091 3.6776226 2.1585858 -2.0777285 8.9308 21.715569 8.562851 -1.2632532 -4.2128296 1.3105714 -0.4864427 12.88581 3.4627972 -4.1271887 -12.538792 -6.450064 -8.737847 13.310067 -2.8428679 0.87081736 7.2311087 -10.158461 -3.8243816 -2.3076818 -0.44485432 15.319197 -6.41711 -15.923665 -15.511037 4.662729 7.839133 7.2432 0.4656585 4.101279 4.7840767 3.0323296 -4.4698434 1.8601679 17.364563 -1.4043671 -22.23297 -10.058803 -5.947538 -2.4271262 -1.6334639 -3.3799155 13.745669 4.40428 2.8440824 -11.310849 -4.0451307 -4.274003 5.689765 5.325868 -10.954537 9.934385 11.022849 13.718211 0.1342902 -23.461031 -10.398256 6.931236 -12.365915 -9.63567 3.866313 -1.7336296 3.0257766 -6.2079186 11.444433 8.505351 16.061779 -2.8048031 1.8186641 0.27704695 1.581888 1.3334578 24.348572 22.361044 -2.496172 -10.75801 11.457048 10.488951 0.55531275 -5.0809894 3.7071147 0.8322226 15.597942 -14.300952 -9.9178915 -7.0522246 19.819029 5.9113145 6.968552 -9.619913 27.791296 -2.77305 6.504493 -23.765976 -3.7772293 -6.468582 12.936656 5.8982186	Alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc is a branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
129626609	-1.267711 2.902819 -2.4918165 -0.520739 0.9395039 -6.915426 -3.6604254 1.7742039 0.3124327 2.268033 5.0203695 -6.0034976 -0.6991719 8.034817 4.1202974 -1.9833796 3.016756 0.5272413 -9.182261 4.769569 -5.2984304 -4.526946 -2.492527 -4.5101233 -1.1649921 -0.26550955 -0.62985456 8.011077 -3.6052694 -0.9912374 -0.07361397 -1.3526547 2.326189 4.0008597 2.1079783 2.8052557 0.20081288 2.4258134 -1.3012676 -1.633541 -2.5308561 1.965064 3.347744 -1.5145538 -1.4954414 -3.902731 5.9850793 -3.0863683 -0.2448808 6.2639027 3.8745382 1.2276927 4.161394 3.4979117 -1.4090501 2.8315256 -4.690692 -0.42176256 -1.7707216 -0.7594483 -0.47965574 -1.896053 -2.3279486 2.382058 -1.8589565 -0.064611346 1.7527248 1.3634061 1.8706844 1.4101646 1.3728075 -1.1039455 0.43145898 0.33927214 0.041382506 -3.9245293 -5.041994 9.840036 6.016671 5.9424176 0.9907302 -3.7768083 1.2786413 1.5554727 0.73393166 -2.4322193 -0.91709185 -1.305332 8.813399 -3.9166842 0.3594614 -3.2209787 -2.6463695 0.6583595 0.25964993 1.4626789 2.796292 -0.9018249 -2.7943778 0.7951709 -2.1345747 -4.0622883 -7.349705 -0.55892694 4.6474967 2.1157324 -1.935928 -4.5105762 1.0387256 2.0677917 -6.632398 -1.1205847 -0.7573483 -1.5305061 6.0974107 -2.501393 1.7638844 0.09891631 1.7684646 6.8838444 3.5388274 0.84099907 -6.329807 -4.483767 7.0259247 -6.997095 6.975749 3.1604314 -1.9349934 3.898127 3.4111836 -0.06094344 -5.292748 2.8097577 7.287445 3.1065814 2.9058104 -1.3632522 3.425429 4.9770722 -3.8490803 -1.0473565 -0.44798282 3.019773 7.44993 -3.4949749 -2.8660188 3.3942618 -3.9913912 0.33160537 5.509422 -3.3044229 -6.184765 -0.16579798 -1.4862937 1.3117476 5.9067254 0.67255515 2.130993 -3.8951023 -3.216504 0.7364748 -5.0484486 -1.2927434 2.969396 -2.5083497 8.844258 2.3403423 -2.8247786 -3.7788634 1.5446246 2.4107838 5.4965763 -1.3456115 -0.6317323 -0.8860489 3.2820754 3.5453334 -3.2225144 1.8730222 1.6444597 2.4244528 -6.183192 -1.3009838 3.9475768 0.14250861 -0.9611341 1.7435454 1.1129316 1.2325113 4.5179024 1.6331303 2.8906548 0.97936845 -3.0798454 -0.61996716 3.5672946 -0.011292845 -0.48535338 -0.48319337 -0.83869064 -7.3147006 3.9246368 4.86723 1.3402103 1.9870596 -1.0868467 -1.241514 2.177144 3.8408136 -1.4693367 1.789445 0.12012025 -1.5096012 2.775156 1.4671342 -0.7689562 -1.1513919 -2.163318 -2.087629 1.4610134 -6.134765 -5.739406 0.9186919 -3.8095217 -3.7200282 2.7588603 0.5300564 0.4165308 -1.313664 1.3189125 5.1144295 3.238789 -0.0097068995 -1.9961212 -0.09427729 2.4153304 1.4038428 -2.2646253 -2.3766663 -0.6031826 -5.3798766 -3.5199256 0.6568042 0.3441223 -1.1437654 3.9046748 -1.0953703 -2.8836918 -0.54209673 2.3460057 5.5113015 1.8970425 1.4271704 -4.375517 0.7950698 3.0854409 -5.904868 -0.29056448 -3.0654137 -1.2157881 -2.9737713 -2.0437026 1.7592158 -5.7909107 -2.856004 -0.63770616 0.725086 1.684906 4.9529777 1.2739005 -3.042006 -1.0597335 7.4377184 8.454756 -1.7248229 1.9028443 0.8724905 1.4906352 -2.1844697 -8.736244 -5.598663 -3.9729636 5.881979 6.9083953 -6.089822 1.0397277 -1.2603679 8.5125675 1.6292827 2.5157068 -2.4145854 8.555274 -1.5259739 0.6592837 -5.4814515 1.6946396 -3.24443 1.9984334 4.340572	5-(3',4'-dihydroxyphenyl)-gamma-valerolactone 3'-O-sulfate is a butan-4-olide that is gamma-valerolactone in which one of the methyl hydrogens has been replaced by a 3-sulfooxy-4-hydroxyphenyl group. It has a role as a human urinary metabolite. It is a butan-4-olide, a member of phenols and an aryl sulfate. It derives from a gamma-valerolactone.
5281321	4.1737404 3.2611 -0.52562165 -2.8310387 -11.271338 -5.5853114 -3.0025194 0.8987452 4.99506 12.145135 10.792447 -5.661815 -0.107672706 15.943295 5.575203 -1.392575 22.160759 -2.7329144 -17.71477 4.802035 -3.9377701 -19.196964 -4.4484024 -3.1743157 -9.786663 -0.5848061 2.9631393 19.30862 -3.7983425 -8.714558 0.016611785 -0.3165757 0.9559128 11.859652 11.599337 5.3886523 2.5569487 5.8275914 -8.469682 3.2691145 -4.8629956 5.3457723 14.96904 -8.783361 -4.371444 -1.3134599 4.2808642 -1.9735988 -2.6873312 5.763301 10.24683 -5.485526 9.599566 2.3126476 2.6554837 14.60296 -2.3056295 6.0549674 -1.1554954 -4.0332866 10.985846 -8.308847 -2.8463905 15.902857 -4.9914713 -6.591453 7.8192177 8.572949 1.7772382 -4.237599 -3.9256275 3.639137 -13.139704 1.546221 5.1251388 -3.8364625 -4.2750874 10.885579 8.435394 8.121376 -2.565209 -1.1019132 1.0952481 9.817816 3.5032504 -5.155538 2.3880124 -4.1503344 12.119652 -4.0024347 1.5150533 -2.4073212 -0.6448381 3.3304129 -1.6330378 8.6518955 4.6627 8.226031 -7.086572 -2.2583108 2.4180639 -10.111205 -5.831143 0.6154681 6.6030064 5.423929 -8.329911 -5.2055235 0.9360621 10.273204 -12.92318 1.5085462 -3.5074081 -7.2492876 6.3944397 -3.3833058 -1.7196673 -1.8564951 6.1344557 10.971698 5.112974 1.0215205 -3.22157 -3.9055731 9.36938 -15.78518 10.683974 5.4748573 -4.8648405 13.072505 3.3535755 -1.6535885 -12.783796 2.0375228 13.484442 5.9421854 2.9144206 4.0028815 13.124651 12.155786 -9.542747 -2.3299642 -0.12171385 6.1460595 10.17536 -15.016691 -11.413565 6.6473203 -8.019415 -1.4215823 -1.9711208 -6.9823403 -15.530985 6.9281616 3.0701818 -1.0013695 3.6788404 6.951159 9.212858 -6.5677443 -3.3204417 5.879275 -6.720253 -4.628093 -9.618302 2.5075474 13.944712 8.201063 -11.411397 -8.683244 5.0289392 13.000203 1.7508855 0.6445154 -1.0764359 -5.802944 5.747875 10.579112 -2.8560207 5.4057016 0.46852672 -1.0747736 -10.867192 -0.9737479 4.374394 -2.4967778 -12.094813 6.3195677 0.8291325 0.96995825 8.43687 5.36679 5.4342256 -5.8538065 9.0111 5.735175 10.326674 -5.062822 1.2412632 4.1669087 1.2516551 -2.6987524 5.340553 9.849995 -1.1131868 3.9432101 6.4321947 -5.2554836 8.026629 4.754324 5.0647254 5.3616967 -6.2307005 -5.67381 4.3823395 2.1926749 -2.0881572 1.422513 3.2348342 2.5829623 5.0267005 -5.94418 -5.6590843 1.5171202 -6.079817 -10.998938 -1.1750443 4.3627396 4.315167 2.8178036 3.6493196 7.720984 4.6936283 -5.702955 -0.14392954 1.5715233 4.4662275 -2.6420124 -4.5304065 -14.9051 -4.506768 2.9868312 -5.172481 0.6099783 -2.7896812 -0.35174945 -0.60644066 5.1848335 -5.4184403 -5.8343844 3.328 8.157058 -3.4133017 1.8175466 -2.3377984 5.4347925 5.8655124 -4.219371 2.7009351 0.6432202 -7.357091 0.71553576 -8.386861 -0.9675176 -5.1360583 -5.06655 8.1581545 0.357925 5.067035 -3.975752 4.685831 -2.8793793 -2.6036499 14.060434 6.73696 -1.0294617 -2.9246478 8.935774 -0.8921907 -5.081248 -17.29103 -1.3844231 -5.6193533 2.4137235 2.5855567 -6.650591 -11.201542 1.1823639 12.7820635 7.6878633 8.612949 -1.6236929 19.84739 2.6585886 -6.672347 -16.413559 4.057756 1.7408738 4.750636 7.6821136	Cucurbitacin I is a cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene substituted by hydroxy groups at positions 2, 16, 20 and 25 and oxo groups at positions 1, 11 and 22. It has a role as a plant metabolite and an antineoplastic agent. It is a cucurbitacin and a tertiary alpha-hydroxy ketone.
70678920	4.371886 12.400857 0.4068208 -0.105981246 1.4123056 -17.03414 0.90654254 7.5815406 11.96658 3.8964672 6.280155 -7.815334 -6.1496615 14.322048 3.2558146 -3.0522316 5.5183263 -2.109901 -24.07739 11.649598 -10.478468 -14.9961405 -12.009785 -4.256846 -10.278518 2.012892 -0.8608042 9.888462 -1.691389 -9.152429 0.074428305 -1.218464 2.9621487 9.460827 17.219095 2.2830164 0.37045032 9.476593 -3.4485319 -2.7282856 -8.418703 4.0308647 -0.10796362 -5.1040297 -6.576877 1.5739762 3.9137294 1.6623416 0.930784 7.8523617 12.904534 -6.3185954 8.800489 3.8765671 12.184425 -4.595155 -4.1568513 -0.8617753 -9.389217 -2.2921185 3.593101 -3.5965843 2.3913536 7.222681 -5.058138 0.13750824 2.7720056 5.7842965 3.9635568 -5.9173207 1.8002056 4.848489 -12.50797 3.5410256 -0.07660808 -3.3299487 -16.572607 9.751149 4.262931 5.4704275 -7.126032 -9.558814 0.0883185 3.3911111 -1.231265 -2.903784 12.327763 3.6375325 8.579666 -6.0510583 -2.6888704 1.3494842 1.9571891 1.0902692 -7.7847466 1.2089024 9.958609 -0.054803997 3.611316 -3.3936868 6.138909 0.09666687 -13.598318 -1.3784176 8.241442 0.2029045 1.8709439 -4.8423805 1.9214793 9.56433 -10.333245 -0.49386427 0.71650296 -0.27997267 16.051748 -4.5528374 -0.789345 -1.0703528 11.384499 6.01549 12.42341 0.43312544 -18.092722 -3.1996875 8.319531 -19.066198 18.69267 8.414557 -5.0666747 10.939581 4.781402 3.0892181 -15.678714 13.713704 21.620125 3.2516463 12.805398 -0.10295689 13.868256 15.904779 -0.84732056 -3.3655987 -0.1519399 6.454909 20.847168 -5.356416 -3.33776 19.513145 -12.8258915 0.9834535 10.522134 5.4823694 -18.984991 -1.979498 -1.1387612 4.329906 16.375927 11.23681 12.511658 -6.710047 -11.98954 1.8776723 -16.600428 -1.5443966 4.8584557 -8.691825 22.601439 7.955676 -13.706742 -2.1398156 7.9227667 9.536498 8.450011 -5.067503 -1.9842598 -3.3768265 14.232423 9.425441 6.240489 2.7949333 -6.2289 3.2751281 -6.7128744 -1.7993466 2.9197185 -5.6625037 0.53676456 -4.005238 2.465559 -2.3894038 7.4925594 8.452005 1.7469306 1.4165707 -5.0375595 5.807467 1.2805338 -3.7545812 -3.4484887 2.457118 -4.1361156 -5.6747117 6.5340214 12.301427 7.6013107 4.606095 -0.2483016 -3.1691473 4.8372145 9.764599 3.8189392 -0.4619647 -6.2594385 2.4178963 -4.968803 5.292633 1.29495 4.4334307 4.578089 -5.255161 -4.5445232 -7.6959777 -3.1910574 4.5034256 -6.426078 -11.475952 -6.690781 -3.68658 2.1378608 -2.0819845 0.114782944 6.38369 2.058224 1.833854 -3.234713 -1.7180898 10.942601 -1.84492 -5.992134 -4.8149424 1.2363456 -5.845136 -5.305398 -3.568655 8.180398 -0.7854325 2.5979347 -2.7879262 -1.7715385 -2.5181222 5.518017 4.900459 -0.012907743 3.9118328 3.4047616 9.266572 -0.04015825 -15.45636 -4.1027956 1.5781947 -4.2719545 -2.1092603 -1.7212352 -0.4461295 1.5262557 -3.953781 3.4380763 1.2672999 4.9319587 -0.6242397 1.9680562 2.7186046 4.3060884 -4.580882 14.551359 7.791359 2.8897007 -9.444356 2.4161 4.191429 2.7947395 -7.9761524 -5.139708 1.7036678 7.4795566 -11.233 -4.8093123 -5.7688956 8.668797 0.9447626 1.8851364 -5.6350036 15.916562 -6.5207667 1.8129275 -11.755261 -5.697852 0.012988925 3.5070257 5.9900026	DTDP-4-amino-4,6-dideoxy-alpha-D-galactose(1-) is a dTDP-4-amino-4,6-dideoxy-D-galactose(1-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-alpha-D-galactose.
124079380	3.8099668 11.350697 5.8978662 -13.678246 4.2813725 -16.9006 -5.251238 9.146255 -5.823308 7.1515784 10.381483 -15.77123 -1.7274051 -2.4644206 -0.40293318 -7.783174 -0.56884456 6.5159206 -26.677195 3.3132768 -12.232623 -12.944739 -3.9024634 -24.75103 -8.922395 15.240629 2.8850844 15.871093 -9.579593 -11.730456 3.6277826 -9.522941 -0.546361 13.900472 19.53151 10.954145 -10.682847 27.334122 -3.5602987 12.640398 -8.508464 -16.11058 -1.8681135 -2.4139087 -18.093428 -0.054625914 -5.078598 8.798575 -1.8868552 20.383757 14.991439 6.568463 14.420926 9.151595 14.502208 -12.14653 1.8073039 2.7254605 0.47576076 -7.0681343 -1.8948439 -22.321884 3.4671886 23.4917 8.814843 0.51536715 0.5339014 -1.1872498 4.349398 -7.968151 -0.040582404 -1.4350082 -11.268321 11.805237 -3.8107133 -0.81656504 -8.4471035 14.585743 1.0036454 3.6966686 -15.821152 -5.9496813 -0.15086663 14.321151 5.794458 -1.8005106 9.571155 5.976792 24.22933 -12.183382 4.824251 10.40781 9.613856 -1.9499494 1.5571239 -3.2188501 5.16395 2.0475216 8.462876 12.739116 13.36718 8.378619 -13.868471 -1.3542793 -10.025421 10.704534 2.1839845 5.306788 7.1466284 17.038559 -11.93235 11.383386 -12.216171 -4.8317723 8.645018 -6.0182333 -6.791787 9.774084 15.160853 20.157658 24.80407 8.289844 -16.57504 -1.7319732 10.361137 -33.95835 18.535583 22.517488 -3.74052 14.340316 19.689203 -10.153979 -10.7422495 13.118244 20.742828 -4.0462713 10.033667 2.834857 28.864809 3.5917163 -14.58304 2.4421895 4.2541904 10.5799 28.322779 -29.229172 -12.560788 25.261538 -20.110224 2.7663217 9.799982 0.6266566 -15.108682 7.512618 -10.244547 8.649748 16.338604 22.193007 33.385166 -3.5701833 -24.205357 5.1252766 -12.669579 -14.038738 16.911667 2.1768186 21.773426 18.47839 -11.15721 12.882258 9.447329 21.02433 -0.00028467458 -0.7295981 -6.167894 -0.4721731 29.620611 14.270965 -23.630922 -24.554752 -2.6500242 4.0149646 -13.127641 3.3079884 13.930038 7.128522 -1.658363 -3.5356145 10.868625 15.81573 7.3608227 24.298172 -4.772009 0.5157837 -0.088986486 6.2094574 2.1478646 12.724248 10.887202 3.0200102 -9.962464 -2.0043736 8.134406 10.7722845 5.4994655 -14.443034 -0.46851987 0.17989783 0.55714387 3.3856533 -5.980423 -2.576363 6.578675 -18.096888 -1.9675162 2.692646 -12.850501 -3.1536098 16.817118 -9.875831 -6.893573 10.159147 -8.418197 11.741458 -32.63728 0.34793174 -13.754502 0.9114601 -9.840756 15.824813 -0.15152253 3.5608134 -8.3956175 -7.133858 0.93754923 -0.1929838 23.708843 0.99797225 -14.034332 -1.1278783 -3.3412209 -7.657882 6.0400147 -5.9995775 10.93382 8.622982 3.7798665 -8.406799 -8.1189375 14.067644 11.896225 0.113743305 -4.0598273 7.1531234 6.3610463 -3.1489818 11.570607 -18.216389 -15.741247 -6.335564 0.7653673 -12.352492 -0.72546995 -8.019212 10.893261 -2.3244684 5.9408984 -9.256461 17.930601 -6.897825 -9.245802 -6.663314 1.2892486 4.1801763 7.6813397 26.6744 -7.445156 -8.827608 16.499313 -4.618366 -8.432542 -2.1493719 -4.255141 -2.7883844 20.906612 4.861977 -0.5608772 -2.7832823 16.926203 12.4486265 16.247377 2.4039323 18.422518 -1.6166012 8.1442175 -17.546741 8.429476 -1.7628671 10.823664 9.735185	Beta-D-galactosyl-(1<->1')-N-(docosanoyl)hexadecasphingosine is a galactosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-hexadecasphingosine. It has a role as a marine metabolite. It derives from a hexadecasphing-4-enine and a docosanoic acid.
208908	-4.7278705 9.0890045 -3.790122 -6.288863 8.040573 -11.319108 -15.771744 9.385948 -5.6439824 5.456967 12.458735 -13.33547 -0.5015218 13.392687 8.945881 -5.886948 2.6583533 0.4831649 -19.256254 8.571579 -14.504588 -4.940547 -3.7892616 -13.55245 -0.29712728 1.8786561 -0.26776505 12.436158 -6.037268 -7.448303 -1.7335124 -1.6756346 6.433613 8.554397 -1.3933752 9.975953 5.4075465 8.461369 0.43386057 -2.8431883 -5.536871 1.9228022 2.3268878 -6.9838657 -5.400694 -6.256354 15.626552 -9.21163 -1.3774853 10.042683 10.039995 3.0255592 9.604391 7.2682595 -2.117631 -1.3072729 -4.7462907 -7.376936 -9.115587 -3.6134703 -0.8900921 -0.08995563 -0.5586511 1.8171256 -2.401932 1.9154913 0.77390367 1.2542044 -1.0310739 6.628741 2.1162648 1.4655471 -2.5734923 1.6583008 -6.0458603 -1.2248553 -7.526932 13.797351 14.608393 13.316472 4.0631447 -7.141896 2.0993211 0.69282645 -1.972668 -1.0657117 0.4046347 -0.72465146 17.003428 -5.181164 -5.562522 -12.789462 -0.25983256 0.569191 2.9576862 1.8349681 2.9299014 -2.8330152 -10.535467 4.998638 -5.1420746 -4.890891 -10.918948 -2.5322905 5.614384 2.8088098 1.9399868 -6.930069 4.3433566 6.653715 -12.037748 -4.5655155 -7.7231836 -5.934223 11.31846 -7.4737353 5.8244166 3.9502718 0.34609175 15.632593 9.289726 -4.4559283 -12.568162 -4.2505264 15.503047 -10.8553505 13.892214 8.932005 -1.2555109 4.9766855 12.643879 -0.84870213 -12.251588 7.621522 13.751563 5.450417 -4.0288057 -10.313369 5.943794 10.699802 -3.9601965 -2.4891784 1.8427861 8.682965 16.755285 -15.062201 -5.0586915 6.746924 -15.64309 2.0216637 17.402094 -9.013678 -15.373174 2.4272735 -4.7033362 -1.448258 9.935877 2.2736053 3.7181706 -13.201791 -2.021308 -2.6420963 -10.518067 -5.4438987 13.311238 -7.9944077 17.338993 6.026707 -5.7367706 -4.2978535 -0.06338608 -3.8070872 14.168215 -5.4086947 7.5675907 -6.4319296 8.998217 -1.6360321 -10.624891 -1.3173112 13.299895 1.3791704 -7.372826 -3.9212167 11.404188 4.1578665 -10.284351 5.678908 -1.1826384 0.9542442 17.701101 -1.9361658 -3.1783292 -3.1849804 -9.17092 -6.415595 2.0968854 -0.70720124 -1.8187144 -3.8569725 2.3133383 -18.200886 5.148286 6.8489227 -0.5077479 4.424576 -2.633081 -3.2390156 12.142799 5.9209704 -7.3673573 14.871194 6.61938 4.627637 10.166445 5.7532372 -4.9447546 6.760692 -6.154415 -5.3482275 5.2883286 -17.945484 -16.360611 -5.591032 -12.370864 -0.20775041 13.76851 -6.303052 5.0874047 -5.889082 -0.15319094 19.279 3.241965 -6.832808 -4.361547 2.7439613 0.96002173 3.5543191 1.6735134 0.6704453 3.7722213 -10.716041 -6.7592673 1.2947441 0.18126675 -2.8872507 12.474204 -1.3241014 -9.370877 3.1958137 4.4636445 10.719966 13.9490795 -1.8704802 -13.368653 -2.094889 7.9655476 -9.923898 0.8961084 -15.060734 -0.34491372 -6.231633 -7.3944726 9.99762 -11.989003 -2.6438923 -3.9198458 3.459444 2.0934782 8.587795 4.7759485 -2.8137226 3.6136868 14.541415 24.434698 -9.665188 5.028865 7.3702655 3.4733853 -0.2675808 -14.111831 -12.775939 -7.415088 12.829842 10.904684 -5.1247854 8.092747 -2.7212784 10.7310505 -2.712126 6.888972 2.746307 11.065725 -5.93831 6.3059216 -7.2231145 2.1397913 4.5525017 1.4807556 7.159172	Lapatinib is an organofluorine compound, an organochlorine compound, a member of quinazolines and a member of furans. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It derives from a monofluorobenzene.
5281406	-4.132314 3.4875698 -1.2817211 -2.8103547 0.0865957 -9.237366 -7.6056705 4.2409487 -0.6359522 1.6365799 9.914519 -11.187706 0.7151542 14.323774 8.173741 -2.55566 5.102255 0.78008425 -14.474755 6.3000317 -5.4744697 -5.248525 1.8036342 -6.957995 1.3257402 -0.78863466 -3.186401 10.537137 -3.9087415 -4.264698 0.604891 -2.2674863 6.17471 4.8767133 -0.28673807 5.2769833 1.2759789 3.4017434 1.4930528 -1.3936465 -1.4496495 3.3829174 -0.87562907 -9.573525 3.3016167 -5.1897526 10.441762 -5.529106 2.1179724 6.8798065 8.469087 -0.47928587 4.509449 4.942341 -1.5791013 1.0294439 -7.209534 -6.226853 -4.860637 -0.3996415 -4.6060815 -2.274014 -3.7183356 1.8097496 -0.9136184 -1.1486262 1.8001139 1.7028109 0.6192801 4.309222 3.376418 -1.6732218 -0.2944185 3.009371 -4.350872 -3.5471144 -8.643733 13.231633 9.067767 9.102722 1.7227709 -5.7610416 1.9597781 -0.96787554 0.9994111 -1.3732786 -1.5407007 -2.5084963 11.847264 -4.550491 -2.8162887 -8.590645 -0.98374146 -0.20937292 3.1866906 0.7196737 2.3810663 0.34801725 -4.805718 0.65676963 -3.4483118 -8.418041 -7.564424 -2.4072812 4.0128765 3.12532 1.4782468 -7.9304204 3.7574613 0.16299725 -5.898431 -1.9077055 -3.764063 -0.30179876 9.135507 -3.7211597 1.4572183 -1.4195735 3.1539755 7.8053412 5.6374636 -0.40719151 -6.084925 -4.0418725 9.887318 -9.634317 6.7640967 7.770543 -5.14135 2.4697914 4.0108724 2.1679943 -8.772656 1.2850407 11.999281 6.754156 -2.331889 -5.084242 1.6309416 9.579956 -3.7574463 -2.889249 -1.9637567 6.855827 12.992726 -6.623569 -0.8616939 1.2459762 -7.643171 -0.23322575 10.750279 -3.8710754 -16.22972 3.1694787 -4.1276135 2.6050775 5.874781 -0.03125833 0.45793104 -9.599358 -2.0544267 -0.49099436 -3.3622339 -4.333898 12.491214 -4.262302 11.428381 6.491106 -4.055422 -5.6878037 1.6368432 1.922913 7.632773 -2.9795685 3.5545497 -2.6246831 5.715917 -0.15897574 -5.8578835 3.4423394 6.1159763 -1.6102444 -9.415958 -3.3052118 4.1064215 -0.33736637 -8.157957 4.511046 -0.38611645 0.8598612 7.140279 -3.6314518 0.45994276 0.18744671 -7.231109 -2.4931307 4.050483 -1.9341726 -2.8457525 -2.6014462 1.2122978 -9.5909195 2.5188797 4.703543 -1.0733055 0.7736678 -2.112632 -2.777253 6.342601 3.6063497 -3.7881598 7.0820613 1.3670757 0.92548287 5.3134274 2.8564305 -1.3365153 7.2261014 -2.3884933 -3.8013728 3.984421 -11.341999 -9.58555 -4.5875325 -7.3508234 -1.2832959 10.352628 -3.5686862 2.683647 -6.4199877 4.834844 13.667028 3.5346067 -4.1978216 -5.626352 -0.91860276 -1.8802562 3.0623734 -0.030245598 -2.4334018 1.5196643 -7.9289255 -6.4564557 -0.892076 1.2303871 -1.956858 5.3355784 0.126386 -6.595157 1.8760321 1.0745757 7.323466 7.707645 -0.6092031 -6.893945 -0.3185186 3.3287153 -5.3359313 1.439363 -9.502284 -0.88913476 -5.6846724 -4.998913 7.3820195 -8.804214 -0.17230913 -4.1017942 0.926376 0.48145482 7.1617274 5.1902695 -5.223776 0.49371016 11.678954 14.272452 -3.2568123 5.384449 7.385205 2.7977982 -1.1507542 -11.623251 -9.063295 -7.460649 9.919964 6.441928 -4.077121 4.455304 -1.2067585 9.085517 1.1389637 1.201302 1.5985057 9.509883 -3.5846531 3.8557127 -4.4863667 0.72980285 -1.9535565 1.6949555 5.6645656	Daphnoretin is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 6 and a (2-oxo-2H-chromen-7-yl)oxy group at position 3. It has a role as a metabolite, an antiviral agent and an antineoplastic agent. It is a hydroxycoumarin and an aromatic ether. It derives from a coumarin.
16220066	-0.5470748 7.5610547 -4.541868 -1.7419474 3.9709446 -8.251787 -13.591059 0.57247716 -6.7724695 7.3221006 6.2134075 -9.711356 3.4671967 1.4990777 1.9186313 -6.364313 4.2139583 -0.55562556 -17.861584 5.4201775 0.5008876 0.28303432 -3.3202143 -8.180896 -0.43603206 1.4845412 -2.6769822 7.9634414 -3.8245964 -12.453502 -1.4022355 -0.92025936 2.1570632 8.751816 5.9276977 0.84148985 -2.3624647 4.76833 6.3738637 -0.897756 -5.316923 2.527464 0.95347595 -1.9097614 -9.260922 -2.7566073 5.9780607 -3.678409 -3.8942263 1.3248823 9.151783 0.12424155 3.0261722 4.3880496 -4.345304 -1.2195917 -0.6406652 -6.8144174 -6.2114487 -5.885156 -1.2959224 -3.6771305 2.3730695 6.2921934 -4.994489 5.448844 -0.08870271 2.0747747 -7.765224 8.258606 2.840776 5.8742433 -9.715332 -1.1548642 -8.071808 0.58169025 -5.3668795 2.284081 5.9110856 12.203811 0.83695394 -2.659412 -3.7938266 10.006255 -3.459584 -3.549558 1.9868232 -2.1466324 7.3025246 1.1678778 -4.489564 -8.34247 -2.5395904 3.8095036 1.3449452 -1.0868193 1.2838806 -4.422864 -7.3399167 2.0241904 3.1716988 -0.5479704 -3.997328 0.31090352 1.0540134 1.4461489 6.0123997 -1.6736267 -0.39079678 3.998303 -3.1099021 -2.556906 -6.7334614 -5.4282136 8.379353 -3.5374613 6.6778197 4.211736 1.7772292 8.704314 2.8877234 -6.532269 -4.4530067 -0.02818815 6.76946 -5.4887357 10.327715 5.4178205 0.81246674 3.168401 8.022904 -1.4115747 -6.6403723 6.482518 6.235053 0.91870147 -5.511066 -4.112448 3.6292603 5.2542186 -0.031252146 -0.70724654 5.8274775 3.4057894 13.690869 -6.2714868 -6.581515 7.3795857 -11.757519 2.3422978 9.319661 -5.917467 -8.915341 2.777658 -1.8032446 1.7495443 2.662714 3.5306764 0.6449309 -6.960762 -3.2583044 -2.4567428 -2.6550891 -1.9156083 6.5625224 -6.5541315 17.299757 8.6090145 -1.861691 -5.663697 -6.0630302 -0.68100166 10.046739 -3.002188 7.4209485 -5.2977195 9.511984 -0.9459249 -8.622726 -5.5277033 7.7279944 -2.1061094 -3.0457869 -7.346056 6.59615 2.9180026 -11.377494 -0.3114208 2.632418 0.73687875 15.1887455 -0.12916382 -3.9078965 -4.25347 -8.417876 -0.8261799 1.9455247 -0.02602655 5.469862 -2.714747 1.0360879 -11.885226 1.6598774 2.5877075 0.6190566 -2.3885543 1.8874681 -3.2056034 9.810972 2.509809 -3.5070038 13.746488 3.0077026 2.737265 8.615651 6.4814234 -4.361975 9.593329 2.6583936 -1.819154 4.973802 -10.243971 -6.531514 -3.0400734 -11.532244 4.4486785 3.712233 -8.213593 0.86799955 0.9535204 2.58851 13.849362 -3.5274634 -1.50458 -3.283996 5.124263 -0.44932795 -0.557499 2.19935 -2.8262434 5.1709495 -5.899759 -1.4138663 1.7090681 -4.685976 -4.9791293 6.5821404 -2.8599284 -4.6997848 4.99415 2.8604724 6.3306565 7.0174704 1.7281785 -1.6240871 5.05734 5.7651014 -10.25909 2.603321 -10.203679 -2.1920667 -4.7825975 -8.6944 -1.9145412 -0.0017888248 -2.716025 4.766166 8.20087 4.6387167 4.0457697 0.6359378 -0.8894499 6.4282427 14.37412 12.134014 -6.2663255 5.4812055 9.723549 -0.22975677 -2.6477828 -7.0080714 -11.628789 -7.240079 4.614692 4.0471554 -1.8596282 5.6031914 -2.052689 1.9399737 -3.0644 8.510269 3.410373 6.019119 -1.5342723 3.8627145 -8.215104 2.9380648 6.2478857 3.62308 5.439858	U0126.EtOH is an addition compound obtained by combining equimolar amounts of (2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile (U0126) and ethanol. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, an antioxidant, an osteogenesis regulator and a vasoconstrictor agent. It contains an U0126.
131801205	8.539773 22.972307 4.8800077 -7.855068 6.023265 -25.63607 -8.298538 16.155037 2.4404218 18.210766 19.778725 -16.310257 -2.0557966 10.780257 7.6389394 -12.344472 7.042176 1.4338114 -36.11499 12.532377 -22.858124 -21.957306 -19.491865 -17.914295 -17.873283 11.88626 4.273825 22.171337 -8.151359 -19.062635 -1.5918508 -6.1706886 1.3388563 17.971502 23.835283 9.602292 2.0577836 23.266794 -1.4504653 6.2462974 -13.969435 -2.6812906 -1.0820491 -10.143928 -20.000408 0.44503552 8.14322 -0.16252172 -4.64845 10.731073 26.313444 -0.69783854 18.428293 11.844657 20.149998 -6.5002503 2.4219565 -3.4031358 -9.940013 -12.99678 7.734253 -15.305764 6.964128 16.339424 -1.4649653 -2.2373676 9.218338 4.029278 7.069568 -2.7445693 1.0457954 7.9046183 -21.66223 6.8869104 -0.79650855 1.220823 -19.349655 11.595552 7.147022 7.074622 -8.922137 -11.979631 0.21269283 10.458885 4.19763 -2.6032286 13.771742 7.7134476 19.722168 -13.245861 -2.7018917 2.0829136 10.230468 0.98238635 -9.544731 1.092155 14.17476 -0.5719547 5.236385 2.8368983 9.454104 7.1779656 -14.213145 -1.4827808 -2.7771456 -1.249693 1.7715311 -4.2778873 8.647307 25.051418 -21.009653 -5.4132824 -16.32775 -3.8719456 16.869408 1.142642 -3.2566242 1.4664735 16.589554 15.641164 24.457876 -3.3877347 -26.281229 -1.4987607 16.539734 -31.632236 33.716217 20.29704 -3.9832428 25.384563 18.456045 -2.367364 -19.53875 19.322992 28.975029 2.9991848 11.507522 1.3967794 29.674131 18.492033 -1.4015217 -7.1976295 4.041627 19.417105 31.101387 -25.674963 -5.6429496 29.117579 -25.150766 2.3112626 16.25191 -0.28233135 -28.730465 1.3317701 -8.096529 4.9998517 20.417831 23.151329 27.648458 -13.10238 -18.561932 5.176053 -22.462454 -13.7528 13.394793 -12.403839 28.640932 16.028269 -22.453867 0.6820736 7.5780945 15.766266 11.567648 -5.732412 2.177763 -7.8129587 26.393734 11.786791 -0.9486879 -6.162656 2.5332768 2.0566022 -10.219645 -4.5447273 14.714916 -0.45453006 -6.3056793 -1.549099 5.492474 2.8848405 15.299566 16.918833 2.05894 -2.145056 -7.8605614 6.416289 5.838083 -0.2970663 -0.89414424 0.41180944 -10.568541 -14.041427 12.086645 19.389906 4.1423774 2.3036103 3.74776 -6.0934277 13.488977 12.117377 1.2802515 5.0750394 3.7986505 -1.6779138 0.8629722 9.609133 -5.7511344 4.790225 13.920907 -3.608574 -2.583091 -7.811588 -12.224342 9.038337 -23.039705 -11.112486 -6.481349 -1.4433935 -1.2215691 -1.3748344 1.324513 14.459754 -5.2642417 -10.271893 1.3910673 2.2960808 24.581 -6.439705 -4.6361794 -8.457286 5.688497 -2.0438318 -2.9058545 -7.6024017 12.278599 -0.849906 3.610378 -6.020458 -5.657839 0.5839984 18.428827 9.363388 3.3426359 1.8519025 0.45749885 7.5904794 10.498889 -21.068506 -9.377777 -7.6559453 -0.417178 -10.768895 -5.5913706 -4.18693 6.2042413 -4.1991243 7.447214 0.18109828 12.899375 -6.758207 -2.8917556 5.6522074 13.803831 0.104375586 22.843767 8.899328 -0.28396386 -13.225324 4.184413 0.4904976 -1.0116792 -6.2688026 -9.152324 2.0393417 17.59018 -7.3088393 -1.6838825 -8.48277 11.790517 -1.2636231 16.571667 1.0245175 19.170437 -6.2768087 5.9061584 -19.034157 1.0553854 8.297002 5.941705 10.773485	(9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA(4-) is a fatty acyl-CoA(4) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA.
16126794	-4.725573 7.577966 0.7591817 -3.0469341 0.5721652 -22.288036 -3.6245308 2.3223658 9.5103655 3.9045165 6.5949993 -12.726591 -7.6868677 19.288048 12.136593 -1.063944 10.933037 -5.605874 -30.868095 12.899738 -8.511109 -17.278797 -5.99763 -8.663233 -3.8310683 1.7916456 -0.0735623 12.232734 -1.4373624 -5.839791 1.1767755 -2.0772657 7.512451 10.713935 14.406967 2.9796414 -2.6617393 8.619527 2.9319465 -2.8304982 -10.078366 2.7865763 -3.7063124 -7.1380863 0.9870739 -1.8828382 8.342076 0.24926552 2.6990128 24.53883 10.96415 -2.3149402 10.07524 3.5992882 9.443785 3.7344813 -11.63751 2.3845086 -6.0106444 -2.220078 -0.83166844 -8.966268 -1.7177026 4.8730664 -4.326606 -1.9611136 4.4093785 7.6370883 -2.8405983 -1.0342965 4.858872 0.555367 -7.3931823 4.457269 -2.3846722 -10.160049 -19.28329 20.150713 7.837724 9.04213 -5.2344584 -9.944039 -3.0603108 1.6700953 4.633768 -2.4083474 6.105977 -1.6183077 15.0357065 -7.469049 -1.7905322 -8.20076 -1.6459742 0.6227265 1.457419 -2.0194898 7.09127 4.0380864 -4.3283896 -2.747415 6.919715 -9.623821 -17.772512 -1.4840683 14.419805 4.9233356 -1.018821 -1.7928454 3.6160307 -0.8644806 -11.092988 3.843537 2.3804045 -1.9367207 18.942156 -12.052361 -2.4840677 0.41483665 11.017015 13.415475 11.751075 3.0714023 -14.140594 -6.385387 11.783859 -20.129467 15.957675 10.950047 -16.257162 7.428284 1.4865361 4.5055685 -16.119518 10.47897 27.12577 10.117803 1.9145993 -7.0833225 13.805147 18.462452 -9.303935 -3.38805 1.3475704 8.4165535 25.865198 -9.487524 -7.1500473 11.4904995 -16.845963 1.3670032 16.254248 -0.510011 -22.437506 5.8471365 -6.098254 6.8538914 19.747974 7.6993413 11.275887 -12.215493 -14.891293 2.8247042 -6.0971513 -4.111286 14.304589 -5.302654 32.524174 10.097106 -9.123406 -6.135892 4.95829 11.556419 11.9362755 -4.495577 -0.79150796 0.5259782 11.813997 8.430872 -5.4888597 4.6695414 -4.2475605 -1.9954848 -17.66842 -4.163891 3.7980497 -6.539238 -2.9544268 -2.3639965 1.979887 0.99496615 9.8097315 3.4928303 1.8616291 6.1943016 -7.68868 4.5973096 4.7037144 -1.9202054 -1.169879 -0.9613333 3.5322523 -9.778929 6.0017557 12.989143 2.0826092 -1.5802932 -3.672673 -2.025195 4.98176 7.6999955 -0.5493174 5.152195 -5.969199 -3.2629352 -0.82469386 7.2342567 -1.3748462 6.828932 1.2112023 -9.633674 0.07133801 -11.346556 -4.6175094 4.0980487 -8.416501 -9.711009 0.58079994 -2.734005 6.1823835 -3.9633162 6.051052 10.79985 5.7946334 0.4143045 -7.7804556 -0.38851163 5.865938 1.25087 -9.934819 -8.144605 -2.539063 -9.795091 -8.507647 -1.0118171 9.612081 0.41353458 4.5263586 -5.732212 -3.8497143 -0.8661481 4.269335 9.38344 -1.2683423 6.790173 1.907138 6.0274396 3.1270306 -17.685593 -3.5607738 -3.1434348 -5.9053884 -8.868198 -3.5137746 4.7756915 -7.432218 -2.0197814 4.722533 3.8851666 7.983086 5.942828 5.6010256 -3.4833553 -0.5416726 11.872322 20.149279 8.512699 4.627342 1.2060026 7.5663033 3.1561487 -9.199695 -9.579155 -3.4934819 6.7265925 12.94353 -11.778387 -2.438057 -4.3636603 17.124163 5.6314917 1.442609 -3.6987512 19.380852 -2.860903 5.3094883 -14.24239 2.2197382 -6.7540855 7.9346733 5.963837	Isoorientin 2''-O-rhamnoside is a tetrahydroxyflavone that consists of isoorientin substituted by a rhamnosyl moiety at position 2". It has a role as an antifeedant and a plant metabolite. It is a tetrahydroxyflavone and a flavone C-glycoside. It derives from an isoorientin.
61743	0.79885745 1.980727 -0.0037929304 -3.4625576 -1.1134025 -1.3164531 -1.4217157 3.4290051 -2.7266376 3.055265 1.654123 -2.994391 1.2805359 -0.15884823 -0.77089435 -1.8939196 2.2374654 1.2756495 -3.7625003 0.6685158 -2.4382806 -1.2985799 -1.2774286 -5.9879413 -1.7072812 1.9709239 0.7803676 4.350729 -2.9285164 -2.730132 -0.5067352 -1.9796745 -0.09940751 3.6003263 3.413374 2.5884736 -1.8145837 6.829511 -0.9757677 3.6388533 -1.2370812 -3.6468134 0.4924406 -0.2613866 -4.2433863 -0.24224204 -1.1881175 0.96553636 -1.3414735 3.0500278 3.03737 1.0065004 3.2452726 3.754179 1.6393788 -1.5802417 -0.019036546 0.71327263 0.8188498 -1.2590138 -0.08313785 -4.2529745 -0.10446276 6.8116264 1.810497 0.43948305 0.17005432 -1.0930967 3.057143 -1.3355881 1.4851303 0.25935078 -1.9763455 2.3586874 -0.9619022 -0.45995528 -1.9281648 2.9731283 1.6641638 1.6469502 -3.1543415 -1.399062 0.20631129 3.6493745 1.191039 -0.4298283 -0.32107508 1.5657157 4.7550106 -2.473825 -0.16002734 4.1008663 2.821839 0.862043 0.28041404 -1.2044977 0.5228272 -1.4546837 1.5083219 2.4748292 2.4619553 1.2035248 -3.1079788 -1.0091867 -4.512314 2.493574 0.066578045 -0.07385737 2.1094508 3.2353551 -1.5779315 1.7162699 -4.584036 -0.8973371 -1.5709434 -0.9235845 -1.1123213 1.1797305 2.3815682 4.713296 4.0345526 1.7024821 -2.294171 -0.7917489 1.433579 -5.7715235 2.0717938 3.4314282 -0.6370344 1.5220418 4.003353 -4.0621214 -2.675552 1.3250856 3.117319 -1.5719054 1.4889143 0.9941782 7.463979 0.34372348 -3.2926955 0.46588713 0.6753584 2.9105265 5.0421166 -7.128419 -2.9572525 4.9323072 -5.0275803 1.3913302 0.2561604 -0.55253273 -4.557507 2.2268984 -0.42386293 1.0875704 2.2146273 5.8357706 7.537745 -0.6274411 -5.309927 1.9337801 -1.9871167 -3.2783585 2.262564 0.19381978 2.7411153 4.30397 -1.7950726 3.2370126 1.3034387 2.5604749 -0.57822996 -0.546348 -0.7544153 -0.35714328 6.961204 1.8744086 -4.3298903 -3.969188 1.7236671 -0.18757185 -1.803592 1.1019307 4.9435716 1.7685293 -3.3665643 -0.36722696 2.0561633 3.5431764 3.2667596 5.5867243 -1.0371463 -0.9075944 -0.9129913 1.783486 2.4133677 2.9884226 3.4780896 0.63933045 -4.181502 -0.31153303 2.3121576 2.2504218 -1.0279467 -4.17056 0.80688107 -0.702472 0.5816344 0.777594 -1.495835 1.6192526 1.6862105 -4.8355956 2.2238042 -2.1460001 -3.184134 -2.6025794 4.8490276 -1.2735415 -1.349523 4.7266006 -2.7548897 3.837497 -8.880328 1.7835404 -2.1894233 1.1953338 -3.265707 2.7285662 -0.03689287 -0.125321 -1.1765764 -2.8519917 0.7971053 0.519071 5.2007594 -0.09452443 -2.3988302 -0.7867213 -0.13057084 -1.031356 1.71637 -1.4886082 0.85682726 0.5251659 0.8985832 -1.4074517 -2.346461 3.182666 3.269512 0.100369975 -0.9338247 0.5314962 1.4706494 -1.6286505 4.1693707 -4.1184983 -2.9005327 -2.5962772 0.76840293 -2.891932 -1.1924889 -2.8993773 0.1920965 0.49022174 1.8395554 -2.793293 3.2775705 -1.2954792 -3.7655737 -1.0549074 1.658326 2.1885397 -0.12046743 3.7909093 -1.3579249 0.24370843 2.1776624 -3.077721 -4.960795 -0.15291674 -1.486567 -1.3698635 3.0758688 0.15924168 -0.28978962 -1.2880352 3.7151966 2.665401 4.3071933 0.38318485 3.6261375 0.8221769 1.1506337 -2.4557812 2.7310636 -0.16551414 2.2652438 3.2808163	Dec-9-enoic acid is a decenoic acid having the double bond at position 9. It has a role as a metabolite. It is a conjugate acid of a dec-9-enoate.
46173811	2.0483394 8.567284 0.45843655 -3.6201127 -5.5276446 -11.822632 -3.7847269 -0.4649173 3.7861493 7.440521 9.909034 -7.71794 -0.79939276 10.723619 5.6669507 -4.347459 10.079058 -4.469881 -19.338755 6.910312 -1.6583114 -14.363443 -7.7237473 -3.1422029 -9.1111355 0.38571063 2.7445672 12.313575 -0.96072716 -8.686126 -0.52339417 -1.605182 0.4413685 7.847873 14.02704 3.4588294 -1.9253422 7.093876 0.90428674 1.0700948 -5.225105 3.8589685 4.0870433 -5.027156 -2.2225637 0.9813113 -0.09376929 0.57103825 -1.5583744 9.130438 9.177317 -4.1891527 4.4179707 2.5866654 6.4739633 4.708316 -3.721681 5.6132107 -1.7872943 -2.0645633 5.4776235 -4.4783053 -2.7519956 8.535582 -6.011324 0.43004197 4.5538807 6.1693974 0.33851177 -6.881238 1.6279582 3.299258 -10.944501 1.3346022 1.0902443 -3.9831908 -10.084608 11.486167 3.2493918 5.9869323 -5.2308426 -4.5147657 -2.9642658 7.736048 2.5107052 -3.9723303 1.8817095 -2.86478 9.913695 -5.1391554 -0.010664135 -0.7594345 0.94655466 2.5326464 -2.9800847 1.2851835 5.863122 3.1087356 -4.3492084 -2.20986 5.530807 -7.6774707 -10.651855 -1.3704827 5.5072865 4.7578354 -1.2911195 -4.742673 0.791437 5.04067 -7.2735586 4.4856825 -1.203323 -5.6503634 10.067767 -5.6761274 -4.27357 2.6326013 6.194103 8.896918 6.1751685 0.73233265 -3.6286848 -2.3300264 6.315869 -15.812903 11.949471 5.8284903 -6.6763816 8.558592 0.7516043 1.2291427 -10.8223715 6.0883937 15.061587 4.2484007 3.6494067 -0.72512925 13.778634 12.851335 -4.2597246 0.48041236 -0.68405986 3.6145563 11.603658 -11.7660055 -9.092498 8.487291 -6.9276123 -2.0538933 0.5893857 -0.06822911 -11.615519 4.1465607 2.6568484 1.0468255 7.7614007 7.3967905 11.814508 -6.8660436 -9.934969 4.9758325 -3.6382947 -3.440016 1.5599812 -0.23557837 16.870504 8.107369 -9.517509 -2.258158 3.4861748 11.590193 3.308252 0.933325 -3.3000863 -1.2419876 7.6485844 8.454582 -2.4448907 0.87884694 -4.9234285 0.55231565 -13.119452 -1.4282848 1.4229988 -2.0936608 -7.687814 0.5497099 0.029520234 -0.58140844 8.066983 6.795736 3.9378715 -1.0611689 3.8380628 4.112188 9.25354 -2.2206206 2.219384 2.807623 1.0347804 -0.32389614 3.4534743 9.514555 1.7917627 0.01937529 3.075633 -2.2458534 5.1278777 5.09908 0.87197065 2.2882752 -1.8029017 -6.06708 2.4563048 1.4070681 -1.1825428 -0.53855985 3.1738057 -0.32525617 1.2909273 -0.31939915 -3.962746 4.0130167 -3.8583705 -4.1285057 -2.2958214 2.1873865 3.8214908 2.4969308 2.5241838 5.1092305 2.1380022 -3.7293744 -0.47436598 0.16738752 3.8057718 -3.2328365 -8.854405 -9.81232 -4.0242276 0.1846133 -4.2811146 -0.008805931 0.34224552 -0.45185658 -0.8789944 -0.4407383 -4.3016915 -1.6202718 3.5763645 2.5378754 -4.569646 2.6754198 2.506947 4.12316 3.0940099 -4.8028708 -0.89050066 -0.923182 -6.0532727 -5.6374445 -3.366931 0.8999102 -2.7457209 -0.76495326 7.4815726 2.5490737 5.145953 -3.4056513 0.74881613 -1.4273926 -0.15836994 7.4137836 5.7238426 6.406625 -0.45096064 3.0921795 3.6299243 -0.48608753 -9.098589 0.6839359 -1.424463 2.1168003 4.320336 -3.7844706 -5.673648 -0.052303866 8.914246 5.5225987 4.7694316 -1.5942386 12.345209 1.9100692 -0.75046825 -10.936735 2.0288153 -1.4842378 5.1623015 5.437338	(+)-abscisic acid beta-D-glucopyranosyl ester is a (+)-abscisic acid D-glucopyranosyl ester that is derived from beta-D-glucopyranose. It derives from a (+)-abscisic acid and a beta-D-glucose.
151148	-0.5433417 2.2755637 -1.2853906 -3.6341062 -0.021341667 -5.1726303 0.22539794 2.811289 -1.9768748 0.9280178 0.9906256 -4.333113 0.24590579 -2.5740685 -1.3122044 -2.7286491 0.1874623 -0.6779468 -5.631974 3.635053 -3.499494 -4.4441423 -1.2577772 -4.817997 -1.1889505 1.5536693 2.5335112 1.7504846 -2.4471335 -4.789915 -0.66579795 -1.5609466 1.2344952 4.345097 1.2624556 3.7380369 -0.48103592 4.673158 0.86139816 5.803297 -3.1528537 1.3568189 -0.83602774 -0.191555 -5.6139627 0.71100533 -0.09041205 0.99014723 -1.663281 3.134011 2.8495216 1.9779041 0.6199208 3.097966 1.9856478 -0.22605982 2.095534 0.39449668 0.08384723 -2.489174 0.3638281 -2.9033396 4.2052464 3.1354651 -3.5321856 1.9269431 2.6743414 1.5776701 0.11645672 1.1027594 1.9607836 3.1226099 -3.8261416 0.6119449 -1.8532267 -1.0201463 -2.343173 -0.16062707 0.65762126 3.1546314 -3.996628 -4.082821 -1.7172148 3.3444812 2.9984515 -2.9549465 -1.351896 2.901174 2.1190886 -0.25780755 -1.2703491 0.76087505 -0.23568244 3.5368376 -0.06333488 0.73815 0.7561842 -1.9720082 -1.7059302 0.03875175 2.0633147 0.57331717 -2.5555363 -2.7268343 -0.9648859 -1.4760557 -2.1599114 0.045762256 -0.91134465 2.165573 -2.4805553 -1.300009 -3.5774784 -0.14473046 0.697052 -1.4026473 2.0138552 2.964231 0.24801531 3.2169662 1.1552761 -0.46894872 -3.309491 -1.2382432 0.8239317 -2.6440158 4.282344 4.29651 -1.5106139 0.90065897 4.496994 0.6966362 -2.632333 2.4675517 3.9479566 -0.9854176 -1.1135645 0.23521212 8.362361 0.32028508 -0.71977353 -1.2855995 0.5591438 3.3711057 5.3986034 -6.053536 -2.1294327 3.5407095 -2.8253908 0.8165347 2.1693954 -1.0260551 -3.1869135 1.2158407 -0.3499065 1.4148018 5.4787183 3.4338467 3.9708796 -1.5507015 -5.8995743 0.12846495 -1.4977748 -2.7707138 0.9381737 -4.6287093 6.9868517 2.137943 -2.6466563 0.47751218 -0.9645766 1.9356396 3.0685625 0.81670254 0.0015568808 -0.2873131 7.0793047 4.2753606 -4.0541167 -4.848774 3.299539 -2.2926674 -3.9493308 1.2785902 3.8665497 2.4562058 -2.5331323 -0.39967942 2.3137016 2.5709188 4.978885 3.5225883 1.7478768 -2.109865 -2.0012288 1.5251031 3.153407 2.009189 1.5091153 -2.0645783 -4.602256 -1.3599213 0.91733956 2.9042242 -1.0559402 -1.121072 2.8161416 1.4428991 3.036104 2.6155884 1.5318794 1.538594 0.492445 -1.2468076 3.12171 0.2877869 -4.2831683 -1.2962462 3.062412 0.22449246 -0.78553426 3.7945936 -2.9596584 3.576595 -4.9382286 0.67338926 -1.9543424 2.9850245 -3.992391 2.1156464 0.08024453 1.9879484 -4.1907206 -2.3800035 0.9671993 1.5050431 2.9082332 -0.16307986 -1.4331033 -0.77405643 1.9949608 0.5349099 -0.9463186 0.42402434 1.2792022 -3.3414598 -0.5172733 -0.59714735 -2.9467432 0.16775891 5.3972864 1.5647492 -1.9935545 1.4566641 -2.0627992 0.30716398 4.810734 -2.7328987 0.89304805 -0.88563704 0.70603037 -4.9382195 -0.28220552 -0.55018145 0.19736525 0.81081104 2.8741684 1.0822397 2.9947069 -2.4283712 -2.1478305 1.2613515 3.4025033 3.1131792 3.298558 -0.6158635 -2.227903 -0.9603506 -2.1010253 -1.1818552 -3.7760458 0.33539683 1.5564265 0.12409057 3.1445158 -1.3055682 1.0169834 0.98754054 2.6895626 -2.1143901 6.475524 -2.6106312 3.4552722 -1.7899657 -1.1599919 -5.160351 0.8622365 0.3794257 4.1288114 3.0539885	Asp-Gly is a dipeptide composed of L-aspartic acid and glycine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a glycine.
446954	-1.599186 4.070525 -3.5845866 -4.123483 -0.611509 -10.502547 -1.1178269 1.7595097 -4.210039 2.2833648 4.3075414 -7.169423 0.7558766 1.015082 0.8939411 -2.6915724 2.4065928 -0.3908429 -9.068481 6.0106993 -5.11541 -8.597964 -0.8134965 -5.2272954 -1.3874834 1.7920032 1.2531065 2.419541 -3.6555939 -6.7102385 -1.0209424 -1.3983028 3.3678985 8.178724 2.600284 5.238448 -1.8121526 2.37202 -2.0643806 5.8684916 -4.8458347 3.8694842 3.2483194 -2.379102 -6.0492897 -0.25253984 3.8434086 0.7575301 -3.0612922 4.338488 4.997913 2.4307451 1.4351171 2.7625542 0.4670865 4.0979342 -0.62101376 0.36680806 -1.6480618 -2.2639022 0.34269682 -3.1383111 3.6672313 5.151873 -7.367488 2.5270455 3.5707953 4.580901 -2.9699025 1.1217451 -0.112531304 7.6632648 -7.1410766 -3.0678751 -2.8998525 -5.777713 -5.8486576 2.4745822 3.6577327 9.1336 -2.1738422 -5.7823386 -2.0893457 5.4907765 3.0399554 -3.3449953 0.38563198 2.2602832 6.790794 0.6185469 -2.5525415 -4.8138847 -3.9016092 7.0333314 -1.0211154 4.4390163 0.8729418 0.89610046 -8.690186 -0.61844796 3.2974205 -5.8443437 -5.0550013 -3.7588556 5.9595885 -1.4073632 -4.5327954 -3.723732 -2.0479817 3.9207087 -4.005787 -4.55772 -5.288538 -1.769291 5.3033805 -4.9269495 6.528725 2.1844969 0.1523695 6.911455 1.0321356 -1.5473398 -6.1638436 -2.0744257 8.024894 -7.6466174 9.191994 6.4983554 -0.39712113 2.8056393 5.854669 1.8739673 -8.07025 5.3750024 9.416145 0.7042516 -2.848927 -2.2921512 9.503343 2.623232 -3.3710217 -0.9690628 1.7124555 4.771616 13.232365 -9.257126 -4.8438797 5.957758 -6.3220425 1.1439333 4.8030505 -3.7478602 -7.546975 2.4300447 -0.27158138 -0.07587755 8.683007 2.5340319 4.1234727 -8.41857 -4.6089363 -0.9993483 -4.9054494 -2.6312926 0.3128803 -4.558725 16.274408 5.84225 -4.618793 -5.653783 -2.4016087 4.0182633 6.449438 1.2942812 -0.2725178 -5.227741 9.673652 7.0974154 -8.331969 -4.797371 5.511431 -2.6382253 -8.104357 -0.5238152 5.739795 0.80548435 -6.175327 1.5743793 2.4402585 1.5085889 12.612646 2.578655 3.158122 -4.830998 -3.3829765 -0.54588234 7.0723352 1.8058035 -0.38040686 -2.921233 -2.570993 -6.2710915 4.004913 6.2460675 -0.8932308 -1.1082624 4.4857183 1.0896609 5.9731755 3.9227579 3.9076488 3.3370936 0.2655442 0.5010229 6.9100003 4.23271 -6.4791503 1.1607628 1.9680477 -1.5114328 2.92233 -4.3025856 -6.363273 -1.3521056 -10.089449 -1.7825427 -0.22975491 2.4582632 -4.3919063 3.1402345 2.132747 8.086668 -3.8796735 -2.6199508 -0.6666028 1.9680208 0.13174368 -0.022936508 -1.1493236 -3.3334136 2.1792426 -1.3115503 -2.7158978 1.3321688 -0.8115644 -5.2468977 0.80167735 -0.12998188 -4.8297505 1.3183365 6.050617 6.5013313 -3.956983 2.166755 -4.106142 3.751313 6.309135 -4.4248405 2.472951 -2.865699 -3.025319 -5.245432 -5.6320195 1.5261207 -3.3604307 -3.2935925 3.6769824 4.1198506 6.2522774 -1.0612595 0.0938506 0.016431063 0.7073076 8.434146 8.296213 -3.1221824 0.601959 3.0185206 -3.6611407 -1.677981 -6.952475 -4.55392 -0.9300178 5.222683 5.647034 -4.2232637 0.64980364 4.0753427 6.580177 -0.11786035 10.345181 -5.7036614 8.120488 -2.603956 -3.9572682 -10.409579 0.83844405 -0.24770053 6.2874756 3.7464597	Amoxicilloic acid is a thiazolidinemonocarboxylic acid obtained via hydrolysis of the beta-lactam ring of amoxicillin. It has a role as an allergen. It is a conjugate acid of an amoxicilloate.
5288870	3.3456147 12.720725 2.3469355 -5.292393 5.6909676 -16.743612 -6.239326 10.673262 4.0812006 6.9899883 7.988538 -15.075677 -2.5438082 6.6953807 3.043461 -4.550669 2.3422673 1.6527176 -23.362318 5.797267 -10.701624 -8.62504 -10.910669 -11.436057 -8.880858 5.6429443 -2.5057213 11.092812 -3.5298119 -10.754904 2.964322 -0.9271773 2.539046 7.548718 14.93117 3.0671208 -2.733718 16.021034 2.549577 1.051431 -8.393548 -3.0448148 -3.0045137 -3.8617084 -12.977329 -0.7277979 0.78757775 3.4305441 0.58790475 9.811066 12.137271 -0.5968605 8.350296 8.22534 10.434911 -7.0903993 -0.21484953 -3.4734325 -4.719225 -6.817337 -0.8133858 -10.929103 4.248413 11.587276 -1.0333388 0.30332184 0.26550674 0.86301106 3.5784106 0.70654464 -0.074499235 -0.20163381 -11.349677 6.2489886 -1.959665 1.1785169 -9.366179 11.137481 2.9376009 4.362493 -6.237274 -5.6889577 0.9175028 8.98127 0.6992939 0.5455379 10.133093 4.163726 12.784153 -10.847147 -0.2883131 1.3512049 6.161831 -1.6366663 -2.377131 -2.0230863 7.245457 -1.365863 4.40238 2.967507 6.164131 4.078408 -11.348359 0.44835415 -2.1718955 2.7559927 5.842989 -0.15991707 4.5746655 13.781434 -8.719519 4.3476286 -7.0158343 -3.9698358 10.87683 -2.931095 -0.72898847 3.7566504 13.887394 11.169409 16.157425 0.8667819 -18.927927 -0.9257943 9.424479 -18.296965 20.289282 11.771169 -1.2922246 12.093257 9.935781 -1.936817 -11.450277 12.947791 20.622396 0.94061285 7.6091495 0.49724036 19.084671 10.002901 -3.472 -1.3160281 3.1535027 9.10106 19.714624 -15.085067 -7.2626915 19.829605 -17.078579 2.7703395 11.703538 0.50876164 -17.939568 1.8152033 -6.5991755 5.460812 15.3159 15.158222 19.683197 -5.7883844 -11.508914 0.43675596 -15.619439 -8.021052 7.5827413 -6.7875023 22.973764 11.085963 -6.9457655 3.0492227 6.3170643 6.0504756 7.893392 -4.0820513 0.41366997 -1.9205067 14.379276 3.6208231 -4.223308 -5.58642 -1.5046892 0.48248586 -4.134823 -3.3761792 12.921528 0.7277128 -1.9481996 -2.7158048 2.7455559 1.3059462 11.963841 9.261931 -1.5207539 -0.92082644 -3.9337633 3.2558503 -1.516491 0.32975727 1.7470007 -0.2758553 -4.358523 -5.1301417 7.8094172 10.524681 4.3660026 -2.4117572 1.6947422 -4.6025496 5.754793 7.8607364 -0.9043752 2.5304763 2.9166703 0.37151998 -0.68785614 7.1383424 -2.9005566 3.927789 8.385857 -5.3655887 -3.5134778 -8.807147 -7.791931 5.732397 -16.97828 -5.0986824 -5.303677 -3.6179848 -0.6139244 0.34399045 -0.3976032 6.7035956 -4.1190085 -3.5447888 -1.4746985 2.7170289 15.449175 -0.6572197 -4.9214506 -2.033256 0.09348383 -7.182121 -1.689461 -2.0000753 6.849213 1.2216974 3.0947378 -6.149907 -3.5837922 1.4453753 8.241171 3.4851108 1.6754373 0.77864164 2.3777704 5.687862 1.9747937 -16.764563 -8.55877 -5.2886934 -3.1677926 -6.898417 -0.5243288 -0.14952901 4.8085127 -2.7275808 1.4762541 -2.279896 5.1576476 -1.2369937 -2.5458446 1.4857284 6.477504 -0.26956925 12.556238 9.342516 -0.486435 -8.613026 4.4076314 0.19375522 -0.7219458 -5.946214 -3.2614954 -1.990909 8.541187 -5.3076463 0.8286675 -6.7719088 6.7635565 -0.58949596 9.514946 0.01520738 11.152143 -3.5613904 4.1822314 -11.18337 1.7673798 1.1778684 2.777592 5.891323	Tetradecanoyl-AMP is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of tetradecanoic (myristic) acid. It derives from a tetradecanoic acid. It is a conjugate acid of a tetradecanoyl-AMP(1-).
16095273	-3.1025128 7.5121818 -5.502365 -2.2906725 -1.8112584 -10.254806 -9.274899 3.1065915 0.04783237 4.0574274 6.466101 -9.362538 -2.5959916 12.027444 2.41029 -1.2235231 6.8950615 3.0069814 -12.864901 5.836427 -5.5445757 -2.9290986 -6.5705285 -4.4633493 -0.93932223 -1.7753022 -1.0362817 9.632404 -3.2412775 -8.204425 -0.57961637 -3.9215152 2.3639855 3.9890656 3.7304533 2.9691136 2.36789 1.9864571 -3.2792406 -0.863731 -3.4225404 5.667366 5.512445 -2.758489 -4.4958005 -2.7578557 7.665637 -2.780284 -0.60759825 -0.15239814 9.159518 -2.392698 4.5841208 3.0263133 -3.6528773 -0.7150022 -4.6214247 -3.9580555 -6.698779 -1.8755535 2.1283526 0.4425072 -2.2090888 5.6188564 -4.503235 0.4832766 -0.3977061 3.1498349 -2.3120391 4.715868 -2.3755934 1.1584586 -3.0551553 0.24592647 -0.15488757 -3.2204685 -4.7069964 8.895516 8.65307 10.688707 1.759798 -4.5603623 3.548953 6.165252 -4.0082383 -1.6824901 6.363278 -1.6620083 11.012691 -7.4798293 -2.7846296 -5.9089527 -0.2161692 1.8781574 -3.761218 5.553404 -0.47834784 1.237572 -7.4172792 -0.29266813 -4.3351393 -4.9179773 -8.518372 1.2789991 7.4956183 0.13463536 1.533839 -6.915998 -2.8719194 7.1095862 -2.3820684 -4.261531 -4.849423 -4.625888 11.880362 -5.264496 4.5535164 2.5107644 4.9180326 7.1943383 0.49617112 -2.2913685 -9.509717 0.0103538 10.917227 -8.383222 10.079675 6.421436 1.4296519 4.701573 6.041823 0.26034704 -11.675469 4.8869333 14.001484 3.38775 2.1514316 -2.749794 2.9179113 9.816143 -1.0928981 -1.595962 0.96776605 4.60587 12.900928 -3.790397 -4.963398 7.6677012 -6.2728763 -0.7457109 11.410276 -4.535511 -16.743357 1.1415486 -1.5582293 -1.3903856 6.0535693 1.6072016 3.0185695 -9.056706 -3.328616 -0.67502046 -13.155499 -3.0328343 1.6586732 -7.8007927 19.241335 5.6884184 -7.626055 -6.6078105 -0.7251715 -2.1655777 12.588667 -2.1617749 3.2122793 -5.3439016 3.5408702 3.0937338 -4.9921665 5.061334 5.183673 1.0969113 -6.0217786 -4.551225 5.4960637 -3.8998961 -7.516965 7.035919 -3.263793 -1.8199131 12.27861 -2.9108362 1.0234821 -3.592595 -4.000483 0.5123935 2.698011 -1.8346345 -0.87615836 1.453844 4.3465953 -11.775802 0.71507335 4.394397 3.3669262 4.899921 4.4408712 -7.435769 8.486785 4.1988206 4.0668535 6.348626 2.326787 5.9386015 4.0670543 4.2118287 -0.44321457 2.7070024 -4.9037533 -3.6423533 4.230301 -15.6122465 -5.6109977 -5.521668 -10.824957 -3.153924 5.304408 -5.143479 0.17349808 -3.660224 2.8741226 9.237703 4.039608 -0.70494115 -3.53357 -0.63121533 -1.408034 0.55405176 0.15692095 -3.9642503 -0.55406237 -10.646756 -8.22991 0.3901251 -1.123845 -3.2253985 4.153189 1.2463219 -6.021844 -0.45095468 8.4076605 9.374004 3.7021265 -1.7983414 -5.7988605 2.6235535 3.9673643 -6.9291677 0.21335253 -6.076381 -3.2800536 -3.9693363 -9.689065 3.4982636 -8.868272 -1.83883 -2.1508458 1.9381876 1.3338834 4.776748 5.167897 -4.4647713 -0.47986498 10.560446 13.372778 -4.7069287 3.57999 3.6404932 -5.1379085 -4.3125734 -10.225492 -7.9671874 -7.0951304 7.784643 3.558364 -5.516438 0.30154404 -0.47952127 6.69995 0.2516765 1.3914623 -1.1601973 13.341524 -3.6606743 1.5633597 -7.905999 2.4453464 0.5566576 0.2519515 6.039483	Chaetominine is an organic heterotetracyclic compound that consists of 4,5,5a,9c-tetrahydro-3H-2a,9b-diazacyclopenta[jk]fluorene-1,3(2H)-dione substituted by a hydroxy group at position 5, a methyl group at position 2 and a 4-oxoquinazolin-3(4H)-yl group at position 4 (the 2S,4R,5aS,9cS stereoisomer). It is a cytotoxic alkaloid isolated from the endophytic fungus Chaetomium. It has a role as a metabolite. It is an organic heterotetracyclic compound, a member of quinazolines, a lactam and an indole alkaloid.
20055838	4.135387 8.634122 0.6881108 -5.7995706 -7.0498624 -14.237497 -9.920956 -6.0168896 7.030666 7.5541143 12.468393 -7.6852584 -1.267948 17.75499 5.4586673 1.4379455 16.823004 -2.9066362 -19.501492 13.849678 -2.9137845 -11.2892885 -10.0764675 -3.6541905 -12.443688 -2.8792388 -0.89807224 21.552109 -1.3117344 -8.764112 5.864671 -3.1767697 -2.5691037 12.426507 13.972442 -1.614683 -2.9240627 13.53287 -3.0890007 -3.1723864 -8.199824 13.910773 9.365438 -9.555994 1.5521479 -11.929728 2.4082534 -4.050443 -1.825705 9.4607725 14.154618 -11.356397 6.757002 1.3865452 6.5625463 6.503048 -7.021041 5.2116323 -9.843947 -2.7756145 7.320761 -9.471939 -6.58266 23.697699 -3.724835 -5.0105977 4.0870967 0.89504206 6.4149137 -0.4046902 -9.7680855 2.0874026 -9.931929 5.0156136 3.8683498 -3.2944021 -14.153948 17.408201 6.1286397 15.416082 -6.8548474 -4.606509 -2.5050359 10.071219 0.04647392 -10.712538 3.765188 -4.499318 22.64466 -5.5820274 0.3128003 0.7832979 -1.3120414 4.5747623 -3.702017 6.371758 5.245458 2.1137583 -2.2860746 -5.7771907 3.756146 -10.609495 -13.518859 -0.5003286 7.3824377 8.710692 -0.47296375 -22.666605 -7.3054023 16.469316 -6.450937 1.3385162 -1.1976235 -1.794793 19.539734 -7.1094966 2.7202497 5.664924 8.409435 5.5608025 3.059149 3.1900613 -6.7832537 -0.8653745 14.561009 -24.012808 17.818 7.5700145 -4.16182 14.286983 5.695716 3.3394134 -19.588015 15.714524 18.52591 7.97682 4.70898 3.4464433 15.534831 14.906479 -8.101825 0.8753884 -5.09314 -2.4639733 11.104642 -15.452358 -9.050203 11.316747 -7.8427672 2.6089616 1.096305 3.8467188 -13.204322 4.767852 3.8039973 5.873911 10.4348 8.662152 16.474918 -8.514956 -18.206161 -1.3083489 -9.160452 -3.747301 -3.580827 -5.871621 26.805836 12.539623 -22.4489 -1.2689282 10.45382 11.77333 7.1125274 5.2921524 -4.000611 -4.99843 8.103468 15.205517 -7.7878957 -1.0471312 -2.6318333 5.7696195 -12.848887 -1.5612473 5.572642 -3.3554003 -8.746113 5.340363 1.8395956 3.0523417 9.098141 2.7575085 4.4752774 -3.7621891 6.6476426 -0.9399763 11.658315 -2.709239 4.598852 6.847726 2.1595728 -0.02880387 4.0049777 12.999002 9.269768 4.986864 7.806665 4.8694983 7.575143 13.274244 -3.2040424 -4.8345056 -5.5671043 -10.370468 0.41572088 6.0561476 -2.4505413 0.8064382 4.758699 2.4549146 6.2510853 -9.679796 -6.937587 4.2996526 -7.690947 -8.175501 -1.6815441 3.51623 5.125002 5.77844 7.4961185 8.514637 0.87451863 -4.584723 -0.26787427 8.008253 2.2071161 0.46244666 -10.255833 -7.1511817 -3.8518348 1.7903235 -4.0336113 2.9075916 -4.8266616 -6.3800087 1.4571395 2.92601 -5.265326 -6.115538 0.9712836 1.3032305 0.15297072 -1.1908352 -0.43406612 7.9186635 -1.7059937 -8.289171 2.8450727 2.409576 -9.229561 -0.6895928 -6.1443973 -1.1860738 -3.2585464 -6.4193177 -4.457687 1.0643795 4.5005507 -2.2439682 2.4769034 -8.007618 -1.2330319 11.253511 16.16868 -3.490107 -1.7600752 -1.2590176 -0.75663996 -1.5417427 -13.593437 -8.664591 -10.59554 8.404858 2.8853462 -8.070632 -1.4851828 -4.2825365 7.319629 0.20052737 6.491583 -3.0086582 24.251535 -2.58096 -0.0397329 -18.275978 -1.2378764 -4.225929 4.701143 14.650217	Crassicauline A is a diterpene alkaloid with formula C35H49NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite and a xenobiotic. It is an acetate ester, an aromatic ether, a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound and a tertiary alcohol. It derives from a hydride of an aconitane.
164533	1.2274182 2.1041837 1.2948245 -2.5766003 -2.9395514 -3.9389749 0.03883574 2.3699892 -1.1698662 2.1120837 1.5056161 -1.7749116 0.29931328 -2.6219454 -1.7325821 -3.503095 0.19151819 0.08218849 -1.9794114 1.069213 -3.0185053 -4.0243154 -2.2782142 -3.476001 -1.1689562 1.9690306 2.5433004 2.4080632 -1.5939077 -3.9142387 -3.108013 -4.0002584 0.91904753 2.6825936 1.17729 1.6299164 0.048423547 3.1750278 0.6174153 6.291099 -2.3121228 -0.21021125 1.2528641 -0.15695429 -3.2310536 1.7461338 -0.10791177 0.38189536 -2.568554 0.36947837 4.162199 0.43544197 2.0697026 3.404009 2.7981613 0.5771456 1.3321347 -1.6736857 -0.5259835 0.09129594 1.1775322 -1.592483 -0.033887103 0.65061486 -1.6514509 1.2211049 2.1920466 -0.04193911 2.2894144 -0.57259077 2.3894348 3.00265 -3.6252017 -1.2784327 -2.586668 -2.120252 -2.5353675 -1.2598959 -0.2294369 1.0737026 -2.0319784 -4.611421 -1.2293108 0.46599746 1.6797577 -1.0009223 -1.1688343 3.3561385 -0.4646054 0.44198647 -0.6046081 2.2338912 0.016624063 2.4711413 -1.7082698 0.9324458 2.0941422 -1.2673305 -1.669799 -1.0244913 1.7483833 -0.9808165 -2.1596014 -2.4755187 -2.9241085 -0.69369245 -1.2390444 -2.1344826 0.87360424 2.3141985 -0.6635004 -0.44962204 -2.983416 0.6711383 1.1888931 0.58795357 2.239952 0.16510299 0.9954783 1.5798523 2.3947358 -1.7173641 -1.5482583 -1.5630257 -0.41543376 -2.0156713 2.969328 3.2788956 0.44203615 0.97103804 2.8801494 -0.7545863 -2.91612 1.2270323 2.018049 1.0127708 0.76796234 -0.45967346 6.2282605 0.3936282 0.10130008 -0.2213171 -0.6253212 3.9088123 4.0246706 -4.7524624 -0.1793625 2.3202085 0.25026873 1.0543628 0.14776696 0.40360802 -3.5802827 -1.5847499 0.62919796 0.6252427 4.298702 1.6487391 3.1790035 -0.39185837 -6.0774665 1.8150643 -0.48595622 -2.8704426 0.9552478 -4.461165 3.0403073 2.2456594 -3.434936 1.6749693 0.23481849 1.5292273 1.1723834 0.7630136 0.5165363 -0.7584683 3.3452086 3.325062 -0.012872258 -3.8657475 3.4558055 -0.6474951 -2.82146 1.3751032 0.98329496 -0.3970089 -3.2975776 1.8310356 0.51769626 2.1597924 3.561797 4.367822 1.0740101 -0.30517805 -3.599387 0.7686267 2.339665 1.9887327 0.13273951 -1.5020661 -4.7065067 -0.9286336 1.4025114 3.832213 -1.071888 -1.5756922 2.1753373 1.4428408 2.3387392 2.5463276 -0.20584379 0.18743429 0.49331373 -1.1462026 3.3945587 -1.4847498 -3.9105208 -2.635132 2.5326371 0.9296768 0.6324885 2.3857481 -3.2778583 2.4232142 -4.851992 0.15637511 0.87341917 1.7502 -2.7204268 0.31863752 0.33261785 1.4570122 -3.0200799 -1.9970435 1.5579139 0.34625125 3.3719923 -1.8130983 -0.6091802 -0.06085503 2.2160022 0.32646123 -1.3259981 -0.96044075 1.5329466 -3.114243 0.27665725 1.8048865 -1.5308471 0.19016387 3.842834 1.2610943 -1.5654259 1.067235 -0.77966774 0.36018145 3.2831228 -1.606326 0.20640767 -2.5518415 1.6292392 -3.8882418 0.4583294 -1.1646363 -0.56316173 1.4025992 0.03267151 -0.23293065 2.292039 -2.5501676 -1.8128088 1.856511 4.585122 4.013244 1.6368325 0.446581 0.93831295 -1.2678691 -2.5340667 -0.73736984 -2.20761 0.9813944 -0.27018023 -2.3509562 1.9524182 -0.45212984 0.82054996 -0.3054729 1.2674934 -0.12140252 6.362168 0.71404374 1.8321453 -1.1427255 -0.059926394 -2.5251174 0.38338283 0.11327225 4.0274553 1.7306294	2-oxoglutarate(2-) is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid. It has a role as a human metabolite, an algal metabolite and a Saccharomyces cerevisiae metabolite. It derives from a glutarate(2-). It is a conjugate base of a 2-oxoglutarate(1-).
6426896	0.82323337 1.9350358 1.272374 -4.208279 2.3839421 -5.287135 -1.9756607 2.0258214 -3.8891163 2.0944889 5.1103115 -5.8696313 1.020778 1.565409 -0.8315246 -3.5973048 -1.6222124 1.0644646 -8.856699 1.2442042 -3.6744618 -5.272613 0.33830324 -5.248058 -2.4824991 3.9057038 0.026317049 7.128549 -2.6754105 -7.0033436 -0.8012197 -5.708999 -1.8665019 3.1852727 4.080325 4.459015 -2.5423956 9.702828 0.9044157 6.818328 -3.4866693 -3.5178204 -1.6224583 -1.7116996 -8.17243 0.98697627 1.2521852 0.10038887 0.07073732 2.4038742 5.6810617 0.65886045 5.0034056 1.3112866 5.0690665 -3.3507152 2.7209423 -1.0786194 -1.6419387 -2.74516 0.14323221 -6.376751 2.6187005 6.1075873 0.4939534 2.3570185 1.5899671 -0.59800756 3.3948798 -2.877778 -0.017215177 2.1768062 -5.203144 2.9968777 -1.4125435 0.8023934 -4.5371604 2.205125 0.92011803 3.9468057 -3.2846875 -1.38565 -1.6551367 4.120496 2.0689607 -1.4281366 2.2467399 3.0957901 5.7370076 -1.3743305 -1.3748708 2.8460479 3.1004243 0.15009011 -1.6667135 1.9801096 3.157692 0.5188462 2.371909 2.0604608 2.9646459 0.60449874 -1.6768664 -1.4088941 -7.9535646 1.4247047 -0.59145826 -3.4142196 2.2257771 7.003475 -4.8736734 0.123309605 -7.280767 -1.023559 2.33052 4.283777 0.5900876 3.2046885 2.8597553 3.397375 7.33742 -0.7700797 -2.8890991 -0.79168916 1.1274059 -12.124846 7.7315583 9.6948595 0.41315764 4.759642 6.744791 -3.817126 -4.25793 2.7203214 3.7715378 1.1580817 1.7409984 0.90126085 10.55085 1.176815 -4.552742 1.0924298 -0.33538753 3.0119796 8.404323 -8.71361 -0.158295 5.617886 -4.1608443 0.9738525 1.862844 -0.07032274 -9.16117 1.1823447 -2.5988834 2.7815456 3.2448213 5.7728977 10.011662 -1.2995688 -6.793664 4.478986 -2.9843934 -6.186459 4.127867 -3.0789714 3.47355 7.0072436 -2.5578709 5.228964 4.4435883 7.5770335 0.3008013 4.4436984 -0.23161682 0.26288334 11.173166 3.8493366 -6.2918596 -8.380407 3.375369 0.89914715 -4.179066 -2.5537906 4.6989293 1.690943 -6.699242 3.2281008 1.9140466 5.325104 6.478954 10.413854 0.031634808 -1.7670474 -0.9114295 -0.42606002 1.7731996 5.1974854 2.4189248 0.35013932 -4.7203574 -1.1021856 1.861353 1.7190976 2.2648826 -1.2364995 1.9973443 0.14173067 2.7612383 2.8525298 -3.0879815 -0.48882023 1.1934769 -3.4282546 -0.33039397 0.87789226 -3.7874765 -0.555223 5.7839856 -1.0251096 -1.3280865 4.880145 -4.012007 2.6735055 -9.841471 -0.53158855 -3.0001578 1.3306112 -2.8627133 2.2451725 4.5210133 3.226254 -3.9417946 -5.546115 4.2597575 1.6700277 7.5377865 -1.0168518 -4.1105623 0.13436662 -0.22966716 1.1005083 2.060091 -1.7111646 2.4701242 -0.46848932 0.08121574 1.1163757 -2.5474205 2.0741162 3.435735 3.2885423 -1.1509233 0.5495083 0.51508987 -0.5808879 5.025042 -2.0833445 -2.3169463 -3.3618276 3.7621977 -4.7543583 0.042351544 -3.6858516 5.3577485 2.335802 0.61197853 -3.6252851 5.2681475 -1.6986594 -3.686167 -1.1669022 4.8588357 5.1648574 3.1988177 4.129581 -0.81672436 -2.2223566 1.3964921 -4.6254296 -3.3990524 -0.46899006 -1.7695271 0.14579877 4.3545527 2.7557812 3.6879385 -2.9041202 2.2765634 -0.20837441 8.662996 3.5060632 4.6611743 -3.3283746 2.2154102 -7.9999285 -0.69327015 3.2367265 3.8112392 4.068907	O-heptanoylcarnitine is an O-acylcarnitine that is the O-heptanoyl derivative of carnitine. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a heptanoic acid.
10921109	0.11979735 4.24033 -2.9218888 -2.1897857 0.9169123 -3.0202692 -4.293208 1.9626765 -1.4647076 1.5110445 2.0538766 -3.4004238 0.39590412 4.2808504 1.9428725 -1.5001101 0.96243346 0.8377802 -4.4192467 3.041938 -2.0795145 -1.2240317 -0.46112695 -3.9129953 -1.0611333 -0.5338982 -0.82440645 1.7159392 -1.3448147 -2.9406486 -0.14211783 0.7918384 1.9595814 3.8824353 0.84893084 3.1955833 0.95647246 1.1402425 0.42779168 0.1626614 -1.6173152 2.062976 0.8848544 -0.2834106 -1.8462209 0.0582147 4.69274 -2.6313694 -1.1484096 0.24998337 3.2718277 -0.0045441836 1.805856 2.4466832 -0.63751537 0.014581263 -0.9999715 -2.2626636 -2.3391619 -0.95249516 -0.20988654 -1.6473488 0.03412959 2.6637912 -2.3953018 0.6462361 -0.73334897 0.9802677 -1.6518348 2.206089 0.82245183 1.6287917 -2.471019 -1.5991535 -1.9463117 -0.4115038 -4.0761895 2.3751867 4.7197275 3.7678792 1.1834593 -2.622561 1.7191347 1.5569053 -1.4921951 0.77263254 -0.178607 0.71874523 3.9659152 -1.8571578 -3.094917 -3.6710205 -0.1590524 1.2508748 -0.19645639 1.0734797 1.1486986 -1.9081551 -2.5397742 0.7084876 -0.33625728 -3.5187376 -3.0342546 -1.8032535 2.1760025 0.0692648 -0.45695245 -1.2896367 -0.21328804 2.006327 -1.0367255 -1.3994935 -3.6942534 -2.8432286 2.648453 -2.0839403 2.3464415 2.0938861 0.6416877 4.1846356 1.9154868 -2.0978072 -3.7133484 -0.95993227 4.7446866 -2.612032 5.5033107 2.067192 -0.052796558 0.8752378 2.545411 0.6928896 -5.4862733 2.186448 5.099505 0.94700027 -0.3988578 -3.099058 2.2127118 3.5143754 -1.3085643 -0.39226514 -0.8417499 2.0555809 4.771872 -3.3106596 -2.147728 2.5995405 -4.424023 1.3530478 4.2332125 -2.1859944 -4.930608 0.8311354 -0.9559292 -1.9002045 2.3201325 0.6270014 0.9975147 -5.3985157 -0.16483492 -0.69055545 -4.3425293 0.0017096847 2.2255154 -3.6796186 5.9278083 2.2120085 -0.58595115 -1.0487797 0.16325095 -2.2140045 5.213483 -0.3505714 2.2473645 -0.8051758 3.0749424 0.5433572 -1.7804645 1.3285401 3.6898844 -1.2432407 -2.0079885 -1.5693939 2.858932 -0.0061989874 -3.3971448 2.0893974 -1.083442 -0.8545141 6.610374 -1.1781582 -0.060701042 -1.7609665 -2.6129918 -2.053721 0.29955316 -0.50553286 -0.28837875 -1.6706003 1.0353036 -4.3351 0.16057609 1.9555196 -0.5432689 1.4834849 1.2502773 -1.6552845 4.4769588 2.328784 -0.49583632 4.945331 3.194609 3.9366355 4.5886974 2.6120272 -1.384318 1.9375954 -0.69240147 -1.4880564 1.3403271 -5.2191133 -4.2147436 -1.2816178 -5.223632 -0.3979175 4.387085 -2.596465 0.9593878 -2.5182924 0.5657918 5.074649 0.31346834 -2.225936 -0.49013698 1.6217425 -1.4255528 0.38203928 1.3035917 0.36834133 0.90067095 -3.887426 -2.3422606 0.54103273 -0.9886602 -1.9434848 3.773542 1.1026943 -1.8919853 0.9443715 1.9360427 2.6207175 2.4136498 -1.2155323 -2.8996754 0.20819008 3.1570446 -2.5543303 1.2463632 -5.0301194 -0.7563505 -1.9247152 -4.0704017 2.5869985 -3.2378876 -0.77917886 -0.90856284 1.1904749 0.91483843 2.7275603 0.8925537 0.74067026 2.5477705 5.3141565 5.8541393 -3.6140685 1.8291702 1.5997081 -1.4691868 -1.2296293 -2.4609766 -3.0328283 -0.8574609 3.3959355 1.0937126 -1.5448235 3.0265734 -0.5494163 0.726171 -1.7550735 2.6699076 -0.14930525 2.496675 -1.4544698 0.9900553 -3.0302157 1.1502606 2.247025 0.7390684 1.3859651	1,2,3-benzothiadiazole-7-carboxylic acid is a benzothiadiazole that is acibenzolar-S-methyl in which the thioester group has been hydrolysed to the corresponding carboxylic acid group. The active herbicide of the proherbicide acibenzolar-S-methyl. It has a role as an antifungal agrochemical, a plant activator and a fungicide. It is a benzothiadiazole and an aromatic carboxylic acid.
91800179	11.435919 14.430687 -3.0262308 -4.1082816 -11.910694 -9.613535 -14.760364 -0.6736309 0.9103731 14.695698 8.368212 -6.3026605 -5.2862515 19.732565 1.6603048 -1.5789223 21.030952 -3.1378984 -25.189636 12.724628 -14.186502 -18.788769 -20.189747 -5.477595 -20.61738 7.966265 4.3015018 29.929882 -2.151217 -8.994854 7.473069 -3.0920942 -0.19912925 15.6124735 26.885046 -1.2711123 2.1537983 7.898716 -9.6598215 -0.5179499 -12.043102 4.652758 18.697142 -1.7702317 -5.70042 -11.199608 5.019 -2.8802142 -4.7879806 12.932702 12.838213 -4.5132732 11.750838 -0.720955 6.138819 15.339488 -0.77371424 14.005333 -1.8565077 -3.1328626 13.063654 -19.126095 -0.9476977 25.786907 -2.6479928 -4.092397 8.359159 8.982 7.240441 -10.576301 -4.2462296 8.5295315 -11.847427 -1.0417876 9.408048 -4.314082 -6.2718973 23.110233 8.731201 10.547828 -12.300724 -0.86306345 5.361173 15.429444 7.438331 -16.11094 10.136437 -7.333324 28.103659 -10.14341 3.7241585 -5.1889806 -4.2061357 2.712721 -7.8970366 10.869981 -2.0165431 2.8809063 -5.511472 -0.9738844 10.294876 -14.015833 -16.653202 -1.17345 14.562143 9.461908 -11.040547 -0.67690766 -5.737276 12.521328 -9.200603 0.9639111 4.0338955 -2.8745527 17.725723 -10.9763565 -7.8039584 0.7873715 14.942017 15.250425 3.108628 6.5920787 -10.200253 -2.3776495 12.056411 -26.355745 22.354815 12.11309 -11.280982 16.34678 6.674917 5.119272 -24.909393 12.591024 26.763313 -0.43602443 9.703967 8.611439 18.114517 11.89037 -6.475158 -4.813317 2.7920473 13.524774 6.885008 -16.118307 -12.555034 17.407393 -14.261956 -1.4119548 -5.78719 -2.9545407 -16.812906 12.2374525 6.1359534 -3.7249694 12.567251 14.799702 13.885155 -8.597962 -14.288562 1.8725699 -13.152695 -13.249023 -10.7870455 -2.43969 27.03855 9.309119 -9.0873375 -5.802175 -3.980395 10.771947 4.818197 -2.3231835 -8.839808 -3.8082745 7.086673 17.770498 -5.6360917 1.5725387 -4.4416757 4.721173 -16.375034 2.7769098 10.176394 1.812536 -3.065973 -1.7779495 9.04391 6.6776843 12.9928 11.090712 7.0050855 -5.278411 6.480535 6.971408 13.023801 -2.555851 9.209946 8.480027 6.266007 1.0897396 6.740301 18.460434 6.1164665 3.507316 5.787881 -8.078785 4.313773 8.256213 8.894752 -5.10709 -7.38203 -12.871511 2.0753217 7.0982656 0.965173 -7.725224 2.3910909 0.6015135 8.537073 -12.27458 -5.783174 5.580227 -11.132547 -11.909667 -11.886376 2.6172743 -1.5366592 13.232364 -0.20841008 -0.70161927 14.36614 1.486356 6.4015594 0.14171782 10.127092 5.42887 -9.702753 -18.15028 -7.786826 -6.387062 -11.942121 -0.0037080944 0.74208283 -1.6364176 -0.4244979 0.024233289 -12.716201 -11.008341 12.284982 8.829477 -0.12867019 13.362045 2.5319636 10.570249 10.775585 -9.664719 -6.2207923 2.8455083 -12.877576 4.8101344 -5.9112287 -2.0759997 -7.839939 -7.615815 6.2508383 -6.9562826 12.201516 2.9843814 -2.5604062 -4.531406 -8.736283 5.987739 20.783627 0.23237896 -2.5559168 0.48052344 -5.855801 -4.850897 -20.082886 -4.8104916 -4.483155 9.924649 8.093355 -15.459622 -27.740835 -5.9188056 18.71267 10.379964 6.722809 -7.0013633 31.149082 -6.3378034 -6.7199516 -29.301311 3.9006317 -5.354767 1.8071232 11.1537485	Dinophysistoxin 2 is a ketal that is a rare marine toxin structurally related to okadaic acid. Found yearly along with okadaic acid in Portuguese shellfish, its presence has been correlated with the occurrence of Dinophysis acta. It has a role as a toxin and an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It derives from an okadaic acid.
53262323	-7.356169 16.406935 8.310123 -4.4217377 -3.2191188 -43.079437 4.3552604 -1.2396038 22.803328 10.582399 2.7181764 -10.842991 -18.774618 9.340109 9.090736 -3.9855573 12.320989 -18.6964 -49.372936 25.432274 -13.4406395 -36.35311 -25.641054 -12.566114 -16.20005 5.31485 9.505208 15.388474 2.4231656 -15.710904 6.9165387 -8.93427 4.491553 20.816557 33.96843 3.6758254 -12.151351 23.173065 3.5702412 1.6640264 -22.98708 11.442278 -0.3536329 0.8115338 -8.539691 -0.23123094 -2.3416922 17.352093 -6.670725 43.963375 18.49462 -6.4157763 21.949015 7.2013826 30.704777 1.7038789 -5.7227654 25.50656 -7.6604533 -6.8531322 13.057781 -17.12042 5.4780927 16.581053 -15.797537 -0.27695727 14.360657 7.5696235 -0.6320729 -14.183722 1.9449717 10.657283 -26.252506 6.736406 -1.3397142 -12.964323 -35.794743 22.707733 1.303406 7.058746 -23.29055 -17.341763 -11.91807 8.138275 14.650128 -9.049788 18.656654 7.277558 20.788813 -4.556882 -2.0826333 -0.65596116 -1.0879061 11.456267 -4.8474665 -3.9871104 18.884123 4.616922 -3.9684913 -8.761994 22.762987 -2.8590739 -30.91055 -4.8107038 18.082958 5.929441 -7.9169145 4.3674855 2.638596 14.674697 -16.689693 10.1403675 4.54066 -3.658922 32.29636 -20.896553 -10.000956 14.165977 22.170822 18.436144 16.825924 8.530985 -24.682785 -8.064636 17.837803 -38.910667 34.70199 21.915688 -25.491682 18.493269 0.89749724 13.749515 -33.17029 37.265427 46.228027 6.002721 7.7669086 -6.8336296 41.58833 28.910122 -16.94264 -2.1083577 6.8065805 12.910749 47.044323 -23.440512 -16.33359 36.03856 -25.313263 3.5102844 13.576633 11.033188 -24.357544 10.033423 4.7253428 10.522223 41.10974 23.831291 43.498356 -10.311738 -40.712383 -0.9618806 -21.21197 -2.3441179 10.776222 -7.0694294 59.17035 16.162655 -27.039312 1.5134777 16.213713 24.100914 20.220444 -5.4239793 -8.793629 0.8056567 36.063362 33.599472 -9.516851 -7.0600758 -21.25068 2.2750473 -23.199286 5.047006 3.8787827 -4.6304493 3.6916928 -13.956605 10.814871 0.033189893 17.434315 12.871966 7.6124735 11.119478 3.086213 16.27338 9.09713 3.7264826 6.5007277 4.3288364 0.23280737 -1.4297297 12.4726305 28.943657 11.795407 -2.8419964 -0.24076903 -0.4330138 0.678674 16.475582 7.4199686 -5.37768 -14.724195 -6.665096 -7.5707145 18.325914 -7.7542605 -1.801479 13.271359 -10.188393 -2.828457 2.2623668 -4.944702 23.433735 -14.436745 -18.335207 -20.044298 12.212309 4.8544235 14.944569 0.5590565 6.579465 2.7178345 1.239774 -1.3868195 1.6393517 20.202026 -0.71133965 -32.427036 -16.797966 -3.5652213 -0.22273323 -1.143446 -6.8383217 18.498774 2.4802225 1.7155961 -13.473416 -8.483294 -2.9038465 11.371497 7.8728585 -12.832859 13.274046 11.398482 14.91618 2.7145023 -29.323606 -11.901235 7.7456565 -13.531684 -16.208723 5.1691775 -2.8477268 4.2866387 -8.102769 15.508143 13.057264 24.70392 -8.840246 3.7114854 2.2802773 0.5779605 4.0908165 33.368877 30.013184 -5.9506025 -14.420559 14.1348295 14.161894 -2.1615872 -1.8584714 6.8444767 2.0587647 22.330936 -19.350655 -13.01305 -5.015108 26.385008 5.8934016 16.600828 -17.72763 40.493168 -6.7801204 6.656318 -37.986137 -7.144096 -8.382303 20.38587 11.099467	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino pentasaccharide consisting of the tetrasaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine having an alpha-N-acetylneuraminyl residue attached at the 3-position of the galactosyl residue at the non-reducing end. It is an amino pentasaccharide and a glucosamine oligosaccharide.
70697747	-4.444226 6.75685 -0.5342395 -4.1346693 1.8750944 -19.306114 -5.992583 4.509645 4.5138354 2.8419015 9.292692 -14.202258 -2.9183576 19.244211 11.956797 -1.438149 10.254911 -2.7100024 -26.228752 10.317102 -7.9652762 -13.89621 -3.475198 -11.836555 0.16580193 -0.37315035 0.23973882 14.008651 -3.9054081 -4.111041 -0.51876175 -1.4003141 8.231507 7.1130614 8.033451 5.945153 -0.6482778 6.365769 2.9551873 -2.2416184 -6.252938 1.8637497 -1.4310095 -9.697862 1.072483 -2.3436608 11.33316 -2.4963865 2.4684167 18.747704 10.242076 -0.010124043 7.711919 6.5340643 2.8416252 2.5548348 -10.818763 -3.4233584 -5.891377 -2.1703532 -3.7336273 -6.6179805 -2.4703636 3.5254734 -2.8569047 -0.56915927 1.8651698 4.66202 -3.5056148 3.598032 4.9171185 -1.0924362 -3.9845347 3.977867 -3.4027817 -9.121155 -14.482678 19.278168 10.704856 10.493551 -0.93759334 -10.513993 -1.3681704 -0.12202968 2.3102512 -1.4807298 4.039841 -2.1016793 15.852577 -7.528117 -1.6331289 -10.522369 -1.1411945 -0.1737845 3.1054332 -0.6300837 5.166141 2.0020795 -8.560944 -0.67310053 3.2634263 -10.2884865 -17.230778 -3.8563223 12.65931 4.4906254 0.19420795 -3.444607 4.687991 -1.8785315 -9.971374 0.3634042 -2.1914124 -2.6546137 16.38203 -10.993824 0.39768016 -1.3874388 7.9682074 14.717985 9.838928 2.2026582 -14.362075 -5.918896 13.466374 -16.676842 12.024441 11.015267 -11.572006 5.8230524 4.45434 3.799373 -15.221413 6.4512906 22.987528 9.64324 -0.69453824 -8.236637 11.545525 15.591055 -8.508196 -3.1367962 0.2148208 10.135691 23.522957 -11.729001 -5.047368 7.2332315 -14.701047 2.262087 17.60784 -3.7575083 -24.358734 4.600379 -7.1066866 6.66372 15.904006 6.099638 7.0789857 -12.766129 -10.437412 1.8041835 -5.6323366 -6.334289 15.539486 -5.3568816 28.09956 8.507208 -5.425201 -6.817243 2.360726 7.0773497 13.23103 -5.1663666 1.1824014 -0.5930473 11.094874 4.166862 -8.203874 4.3292274 2.7731047 -3.4348307 -16.542276 -5.1274304 6.5445523 -4.922428 -5.5540547 0.88884073 0.10140598 1.4405818 11.535588 0.76424104 1.4592859 3.3981667 -10.097478 3.1295142 5.438971 -2.0748005 -2.1249855 -2.8469787 2.1739526 -14.033204 5.878151 9.302222 1.1420958 -1.3985932 -2.827269 -2.621856 7.5225277 6.224298 -2.6835096 8.496921 -2.4991972 -1.9454452 3.2599897 4.567533 -3.2672455 6.5454283 0.6652361 -9.1815 1.1017944 -13.008265 -8.265961 1.8451054 -10.312073 -6.0673985 7.733675 -3.8845036 4.6769567 -6.390514 5.3356037 12.58344 4.6420026 -1.4680368 -8.067732 -0.43635824 1.8513967 0.8099047 -5.015018 -5.7338357 -0.5796954 -10.1745 -7.3667035 -0.61298984 7.077552 -1.4083157 5.0481563 -3.339062 -4.439306 3.1306958 3.233117 10.15463 1.3950727 3.1329937 -2.7182696 1.9934189 4.401228 -15.974422 -1.0147995 -7.575012 -3.37597 -10.418769 -5.8484945 6.7899933 -10.139926 -1.6144118 2.6128967 3.2073991 5.086162 7.3756456 6.824558 -2.476431 -0.5231648 15.618879 20.023329 3.6708276 6.1193347 5.1566224 6.1402764 1.1403672 -11.877585 -12.355694 -7.4573216 8.1476965 12.184876 -11.231998 3.0419397 -2.2275767 16.119576 3.9497483 2.3617587 -0.49962705 17.383312 -2.5680676 5.2104645 -11.601177 3.973802 -4.6887703 6.7907076 6.0541024	Cudranian 2 is a flavonol 7-O-beta-D-glucoside that is quercetin substituted by a p-hydroxybenzyl group at position 6 and a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is isolated from the root barks of Cudrania tricuspidata and exhibits radical scavenging effects against 1, 1-diphenyl-2-picrylhydrazyl (DPPH) and anti-lipid peroxidation efficacy on human low-density lipoprotein by TBARS assay. It has a role as a metabolite and a radical scavenger. It is a flavonol 7-O-beta-D-glucoside and a monosaccharide derivative. It derives from a quercetin.
11954027	3.736485 4.816392 -1.596566 -1.8104454 -0.8583568 -5.622702 -6.9337606 0.15617988 -0.24086279 5.366548 5.1693835 -5.799469 -0.32690376 9.989157 4.7497206 1.7162968 7.0743914 -0.23522884 -5.646502 4.961613 -4.6646037 -5.574499 -4.3912153 -3.8149972 -3.6271307 2.6251054 -0.03176545 11.30655 -0.9706855 -3.3994308 0.9629563 0.5603405 1.269795 4.594454 4.9464955 0.21533713 0.5339399 2.547321 -2.8217902 -0.30030394 -5.0533023 1.5341334 9.35982 -1.2168331 0.5091872 -3.5247715 4.932963 -3.0966296 -1.3298782 3.9464853 5.018984 -3.0416958 4.0014024 0.025944166 0.23522311 4.615687 -2.1911848 2.4749415 -1.6249274 -0.2522825 1.7265359 -4.530168 -3.2004573 6.1380897 -1.6244769 -2.9170377 -0.2498385 2.3023648 -0.46041974 -0.33990097 -1.8127007 2.854078 -1.7481956 -0.60135794 1.9881902 -5.0966005 -3.4299734 8.902117 5.7131867 4.0585513 0.45427907 -2.3249052 0.2802598 3.6476893 1.48757 -4.6663985 3.1445014 -4.8537564 9.692805 -3.6758804 2.630822 -4.390595 -2.6088436 1.0989671 -0.5468221 2.5124671 -1.035461 1.4472058 -6.045082 -1.7124603 0.12418288 -7.64441 -7.660373 0.07829669 7.227094 2.886872 -4.830901 -5.611895 -1.5652465 3.691989 -4.9610043 0.32613382 2.7572072 -0.6790893 6.759853 -5.482212 1.2022051 -1.0900402 4.3032007 6.457477 2.8844385 1.3581944 -3.7191904 -1.5717901 8.030681 -7.9443736 6.1836243 4.059987 -3.412992 4.0004635 2.1782382 2.1291993 -7.8808794 0.07996409 8.166456 4.480977 2.220347 -0.19745699 3.844286 5.6598406 -4.366152 0.022975143 1.3389864 3.6490734 3.8348112 -4.2268143 -3.3339484 2.6270177 -5.4428663 2.0140674 1.9439466 -3.018895 -7.833384 2.185804 1.6069167 -0.64130545 4.8600454 1.9600393 2.7508037 -4.893193 -3.945097 0.3977766 -4.2959914 -2.5802286 -4.029489 -1.9223135 8.209788 1.551298 -2.6189709 -4.520047 -1.544689 0.8708631 3.4559922 -0.72685444 -0.10299365 -2.1678066 -0.88389 3.9926088 -2.6608157 4.099574 0.97171324 2.4045715 -6.538036 -2.270438 4.957836 -1.6468219 -3.7016263 -0.18730342 -0.019200996 2.3904057 6.301037 1.5892451 2.1234193 -3.1346097 -2.2047176 0.9308629 4.5294256 -1.7837682 0.6777618 2.031695 4.7994256 -3.9890501 4.140643 4.63688 3.0186512 2.7818015 1.5534358 -1.8738974 2.8577497 4.742057 0.54440755 2.7338705 -2.889035 -2.847252 2.6971285 2.4499648 -0.6691231 -1.0030092 -1.241734 -2.2466345 5.4543757 -7.7457747 -3.7194197 -1.7440182 -0.62300897 -6.055494 0.5788054 -1.1595284 0.34454662 1.0179048 1.2167656 2.6817124 5.072712 -1.5685024 0.29048067 2.59425 0.3888721 1.9343835 0.13776617 -4.8770022 -4.0266743 -4.381264 -4.522188 1.8170176 -3.3583367 -1.6287719 0.8027472 2.9870627 -2.800734 -2.6559331 1.5963881 4.6907744 0.18527114 1.9337053 -0.89664847 4.2897224 4.3109183 -4.7366204 0.16544405 -2.1337218 -4.274382 -0.53367054 -4.9010797 0.69322884 -7.028189 -3.673135 0.7912785 -0.36808172 2.8839157 2.30537 0.11849263 -1.393894 -2.6980596 8.176931 7.239554 -3.3270173 0.46247777 1.9731219 -1.5117762 -4.012407 -8.399412 -4.841806 -1.359095 2.5569372 1.5646546 -6.5704427 -5.0123296 -1.20328 7.0281343 2.3444026 0.93068063 -0.14052536 9.382424 1.1157649 -0.68290424 -8.11429 2.684177 -3.5267973 1.6919836 5.123767	7,8-didehydro-17beta-estradiol is a 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 7 and 8 of 17beta-estradiol. It has a role as a metabolite. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from an androstane.
91860923	-4.0452456 11.716819 6.616326 -5.1919627 -1.9980094 -24.5865 -0.4091089 -0.28567934 9.1779 3.7372172 3.312833 -8.590455 -10.974917 7.548676 3.6562972 -2.483021 3.9484406 -8.753397 -28.685978 13.027519 -9.470661 -16.289894 -11.085891 -7.7568736 -10.143921 3.2048986 3.894503 7.387101 1.3218942 -8.937223 4.183222 -5.1006565 0.9251158 10.329783 19.467886 3.1415179 -6.122619 11.934736 0.694866 1.8522717 -11.342595 1.3168694 -3.6633215 -0.74773115 -5.0275702 0.3296252 -1.1707064 9.8813505 -1.7361308 23.996265 9.745617 -1.3624641 10.424385 1.4985871 16.068014 -0.028392442 -0.35510457 11.003531 -4.7162504 -4.200952 2.701918 -10.606423 5.9243336 8.726551 -7.344859 0.7239808 7.023779 3.6196434 -2.1062553 -6.489085 0.56845367 7.9585705 -10.222912 4.123385 -2.969742 -5.5308075 -17.214739 12.005063 -1.2000315 4.5238547 -11.368275 -8.084033 -4.602051 4.9382663 7.1650386 -4.69379 11.130847 5.512464 12.895595 -2.7992916 -1.2512951 -3.2756298 -1.3336587 3.378182 0.43814594 -1.5878371 6.6372113 5.430688 -1.6169608 -2.1216798 11.379258 0.07136563 -14.28836 -3.8843122 7.4503336 0.92616045 -3.8688595 6.3914986 1.6277176 4.283851 -8.429983 1.854555 1.2103068 -3.6078446 15.750467 -10.921395 -6.8526115 7.526778 10.8363285 10.268954 10.56235 5.6444077 -14.902411 -2.7358155 6.111218 -20.257235 18.089281 13.514857 -13.227752 8.149869 2.3001242 6.466153 -13.616438 17.051527 23.471443 2.7684755 3.201865 -3.5291736 21.65718 11.773949 -10.727937 -1.0201033 5.232295 7.133486 26.231184 -12.803859 -7.7328825 17.649035 -14.256496 2.621031 9.59765 4.0993557 -14.109787 5.6932764 0.9582758 6.5182667 19.156624 12.036864 22.504335 -5.910871 -19.75548 0.56964964 -8.661 -4.4533753 6.7056565 -2.046089 31.418577 6.172051 -9.998363 3.5239086 7.305436 14.367584 8.702876 -4.148578 -5.1016083 0.8471863 18.81422 17.450195 -6.8437047 -8.003389 -10.437182 0.77721226 -12.225981 3.4874597 3.3136458 -2.762021 4.3249855 -7.091894 6.095985 1.6096237 8.9075775 8.459255 2.0964172 4.2335987 1.4489322 7.8480163 3.641648 3.003545 2.6418133 0.98850423 1.1652815 0.38860428 7.235748 13.963238 7.409094 -1.7601248 -3.554483 1.0546205 1.0316701 7.9976926 4.7477617 -3.4282923 -8.11963 -3.5736728 -6.314437 10.439682 -4.291272 1.3916095 8.336914 -7.0854163 -3.0084283 0.05385387 -0.3313933 11.609389 -7.467349 -8.61072 -10.672905 5.1664844 1.0300606 7.8510714 1.2074237 3.1161246 0.23526576 1.8852603 0.16540816 -1.6586845 11.746571 0.9688135 -16.51428 -6.172736 -2.4428651 -2.3490584 0.41824564 -4.0662994 13.110727 3.4111888 -1.8019031 -7.462264 -4.1675553 0.70555013 6.172808 5.0476546 -4.9082584 7.130867 7.7213097 4.490664 1.9482461 -15.014649 -6.4624085 5.464124 -5.3100724 -8.161202 3.511651 -0.9864865 2.8010325 -3.096419 8.297569 5.0852537 11.9334545 -5.257154 0.95798343 0.19615048 -2.2074897 0.5470778 19.227667 18.250723 -1.9972317 -8.450036 6.844262 6.1244383 -0.31897843 -1.527863 2.1879735 1.4782598 15.156306 -8.167257 -6.8856177 -2.6754634 14.785135 4.766992 7.3766623 -5.6402555 20.864954 -6.8707724 3.3521729 -18.268005 -4.8126225 -3.1283033 10.6338415 5.0909805	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-D-GlcNAc-ol is a glycosyl alditol derivative consisting of two alpha-D-mannopyranose residues and 2-acetamido-2-deoxy-D-glucitol joined in sequence by (1->2) and (1->3) glycosidic bonds. It is a glycosyl alditol derivative, a glycoside and a member of acetamides. It derives from a N-acetyl-D-glucosaminitol.
53656310	2.8791983 4.176448 2.4256766 -11.564354 3.76193 -6.6734877 -2.3242567 10.092807 -8.073234 4.917782 6.027612 -13.626264 0.5354544 -6.1077757 -3.3191488 -6.6280475 -3.837792 9.45922 -12.604479 -1.7573383 -8.160028 -5.2007055 -0.2318108 -22.279604 -2.8790267 14.286729 0.67092603 12.425289 -9.275896 -6.8997364 1.6678088 -7.1816063 0.21375321 8.77945 9.461442 9.170009 -9.979555 24.118324 -4.318439 12.127307 -4.686369 -15.412848 -0.4829559 -1.9844159 -15.972706 -0.5576513 -5.2181582 5.747297 -1.1241349 10.777645 9.882052 6.103639 8.903832 9.00919 7.0691185 -12.581384 2.1920192 -2.2203314 2.671106 -4.716996 -3.6720095 -17.153198 1.0356177 19.143328 10.579641 -0.08318673 -2.7646368 -1.5715461 4.2124486 -3.9816394 -0.5631825 -4.07622 -5.1815715 10.663548 -3.1168735 -0.5317214 0.24215522 9.067627 1.3533856 1.167729 -11.0851555 -4.052364 0.71431756 10.113131 3.699717 0.043981507 5.189431 5.21635 18.245615 -9.262236 4.0111685 11.680615 9.837416 -2.3134427 1.8582423 -3.4554257 1.4832642 -0.9316284 7.9256926 13.862116 8.585713 8.379556 -8.29209 -0.8182179 -14.475404 9.381687 3.4019089 4.318587 7.4044967 14.133869 -6.911836 12.070647 -11.641614 -2.7144773 2.543437 -3.040885 -1.1862822 5.7051897 8.541198 16.556976 18.107435 7.6012483 -13.407986 -0.7952781 5.0313535 -21.884787 9.576616 15.499788 2.2187078 8.1888075 17.862186 -12.816327 -4.916694 5.394442 10.044691 -4.184242 8.930905 5.005428 21.46089 -2.765295 -12.346209 3.1218817 1.731344 8.111441 17.66398 -23.546083 -10.204151 18.127537 -13.122098 2.7281446 6.9829993 -1.1649861 -9.075054 4.621319 -10.042339 7.613314 10.336658 16.830791 23.370289 0.5540943 -15.110845 3.110682 -9.687612 -11.6824465 12.031499 3.0326262 9.292651 15.600688 -6.028345 12.096408 6.400228 12.202502 -2.0575385 0.49876204 -4.08769 -1.6407417 21.405441 7.320867 -21.318302 -21.067734 1.9285314 1.2677974 -7.584642 2.1083093 11.539976 8.126338 -3.0143633 0.60592335 8.8688345 15.084714 4.8219543 19.575949 -6.084529 -0.21135232 -2.4079034 3.4443042 0.47565505 11.958188 9.595391 2.3743804 -12.934882 -1.7686259 5.9044733 6.35063 2.763813 -15.171021 1.579803 0.62483114 -0.36691377 0.40188387 -6.494897 -0.8703586 8.773434 -16.183426 1.1981994 -3.4548407 -13.531947 -2.108416 14.568475 -6.7126293 -5.85133 9.141483 -8.675115 7.758849 -29.088146 3.10765 -7.781147 1.0664823 -10.811391 13.195166 -1.5423836 2.5934012 -10.249739 -5.911684 -0.6167652 0.80465376 18.073622 2.0538144 -6.385514 3.6005647 -1.9614947 -7.17462 4.505036 -3.8382666 5.3818226 6.101954 5.134663 -4.9670815 -6.7793674 11.790072 9.953955 -2.87921 -2.6781516 3.9446461 1.9211975 -4.979187 9.230981 -13.769371 -12.3701725 -7.689616 0.91122204 -10.270875 -0.047554333 -6.5192304 8.333972 -1.3000466 1.733368 -12.637758 11.81496 -5.1998672 -10.466373 -5.654676 2.7433007 4.53569 0.22792593 18.701805 -7.8699756 -8.230394 10.871214 -8.171577 -9.157225 -2.9644039 -4.4671316 -6.5274267 13.340397 5.2074366 2.3033383 0.6189671 10.674062 9.755065 12.856883 3.2233367 8.261491 1.5099716 5.585045 -11.578458 11.038154 -1.7405858 8.787873 9.214632	Omega-hydroxytritriacontanoic acid is an omega-hydroxy fatty acid that is tritriacontanoic acid (C33) acid) substituted by a hydroxy group at position 33.
643158	-1.3897634 1.7046742 -1.83991 -1.1916301 -0.33368438 -2.7963707 -2.7166958 1.9216521 -0.105810195 0.8371272 1.1550807 -3.0649724 0.08747713 2.4476264 0.9934778 -1.1048477 1.3093288 0.62848955 -2.8191717 2.7617753 -1.7941276 -0.6856621 -1.2561088 -2.4379258 -0.72582275 -1.0625209 -0.4101335 1.874174 -1.461791 -2.9134636 0.54471654 -0.44744024 1.4472262 2.7431502 0.71291554 2.248606 2.2400253 0.12552562 0.50127345 0.5828174 -1.1034522 2.231172 0.87479293 -0.92352796 -1.9024881 -0.014766786 2.7333016 -1.3226538 0.018371701 0.36309576 2.8341324 -0.69518507 1.4568568 1.572081 -0.5702797 -0.50258446 -0.8494722 -1.50009 -1.8481824 -1.0645314 0.6283649 -1.8891064 0.33193535 2.2122808 -1.9968824 0.70619726 -0.28816813 0.39115644 -0.79190195 1.7448908 0.80389965 0.6670328 -1.6847559 -0.8388258 -1.6308796 -0.06755642 -2.4781837 1.4021953 2.4790993 2.887332 0.8829939 -1.1336318 0.51330477 1.6273903 -0.69967186 -0.58294684 0.33795667 0.013866879 2.700506 -1.6535056 -2.236455 -1.7538602 0.73478115 0.65951353 -0.2252003 1.3383504 -0.116152465 -0.3305244 -1.8296947 -0.0598491 -0.6532559 -1.7344296 -2.3001568 -0.8087239 0.218478 0.20092501 0.3309627 -0.78107023 -1.4768888 1.8090591 0.29798365 -1.1343629 -2.0464005 -2.459432 2.5999255 -1.8232706 1.3735961 2.5164852 1.5558276 2.2154496 0.50876385 -1.3051184 -1.5662203 0.4965963 1.9710541 -1.1053393 4.0501957 2.2886958 0.23104134 0.95811784 1.685513 1.4458718 -3.8789654 1.56094 3.6006382 1.1497612 0.2873364 -1.0550677 3.1090782 2.6962667 0.21047615 0.09119719 -0.079233855 0.6625018 3.5343235 -3.5986717 -1.9332383 2.2764828 -2.6145856 0.93158895 2.7987227 -1.9187709 -4.260708 0.21812646 -0.10219729 -1.2843404 1.6818396 1.1200824 1.842403 -2.2910647 -1.2550123 -0.547259 -3.0564358 -0.45519245 0.9522798 -3.5436902 5.16793 1.5207796 -1.8209965 -0.7400819 0.71853304 -0.9118494 4.0105534 0.26803374 1.077471 -0.84689915 1.493505 1.3915956 -1.1866553 0.556349 2.727814 -1.2536167 -1.3666278 -0.63058823 2.3946767 -0.8863179 -2.4475992 1.6378161 -1.3201113 0.44381383 4.907168 -0.80639654 -0.11523877 -0.5390787 -1.0151902 -0.7375736 0.12314335 -1.1079836 0.39713612 -0.12434454 1.0451446 -2.163218 -0.17195702 1.2678136 -1.02444 1.8533227 2.0409198 -1.0496606 3.172041 2.0941076 0.16439329 2.35192 1.5560417 2.716146 2.3316936 1.2367916 -0.9061158 0.57737565 -0.48723966 -0.6397113 1.284614 -3.39951 -3.7159042 -0.64610595 -2.8409386 0.6762893 1.1636338 -0.8988646 0.3023195 -1.4028869 0.19305441 3.3675869 -0.3701279 -1.2746327 0.20864253 0.7241159 -0.20098612 0.43072933 -0.24391454 0.42648298 0.25645673 -2.5167978 -2.6283677 0.82925653 0.13977814 -1.8772571 2.2416358 0.8958185 -2.5461373 -0.33527264 2.4458318 1.8732353 2.0980666 -0.9990587 -1.7529775 0.53597 1.8411231 -2.1411684 0.27057743 -2.414153 -0.41249192 -0.9904846 -2.439363 0.8434737 -2.5875201 -0.14853795 -0.41704684 0.87226015 0.67419267 1.137934 0.82316875 -0.5943041 1.8833141 4.0175953 3.9868996 -1.9569128 0.68915457 0.92265177 -2.3011866 -0.5095494 -2.0309618 -0.13238135 -0.6354635 1.9165163 1.0953401 -1.1724342 1.1519244 -0.9040442 -0.119883776 -0.8607779 2.513171 -0.27066183 2.8153775 -2.010059 0.26403737 -2.962137 0.120439515 1.1704748 1.4472075 1.3029612	1-methyl-pyrazole-5-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a N-methylpyrazole.
24154	-0.78033525 3.386322 1.202956 0.8800749 0.4997779 -8.928266 -0.10097872 -0.74295604 4.7474203 2.1841807 -0.8733147 -3.2696471 -4.275043 3.0489652 1.3257102 -0.39245296 2.0152755 -3.471715 -10.768877 4.7102566 -2.3224938 -6.46933 -4.541651 -2.1544588 -3.594729 1.9503642 0.07805039 2.0321403 0.45665076 -2.2319314 0.94281983 -0.29190862 1.9876981 4.233034 7.4449058 -0.44514364 -3.6032834 3.7481284 0.7086907 0.23122558 -5.3630314 1.2834548 -0.39106777 1.0778276 -1.6451194 0.30864716 -0.6324203 2.8944056 -0.935526 8.463261 2.1179326 -1.2869773 3.8518944 -0.019069888 5.4159493 0.67726064 -2.0220203 3.8504326 -1.6265897 -1.6237488 1.5260353 -3.022751 0.8851482 2.5594559 -2.5079594 -0.5529661 1.5109288 2.9784038 -1.723256 -3.1459222 0.9864627 3.0641541 -3.9457922 1.0534425 0.5873546 -3.0955079 -5.773482 4.8654566 -0.325214 0.84379894 -3.1994443 -3.4014163 -2.4083734 1.3573812 1.8120859 -0.78772134 4.138683 0.9582687 3.3725185 -1.6275672 -0.22816421 -0.7043089 -0.66402936 1.2273355 -0.7307942 -1.8788998 3.2959337 1.3381977 -0.3956797 -1.1041096 4.4479756 0.05026381 -5.7155266 0.32586893 5.0285544 1.2578843 0.43689042 2.101247 0.8758381 1.3046383 -2.935032 2.3763578 2.1207006 -1.3672123 6.8163176 -4.6158137 -1.2316867 1.7821406 4.1434746 3.6418488 3.701201 0.63051575 -6.24722 -1.3173454 1.814461 -7.104045 6.562716 3.0526302 -5.5913424 3.0998545 0.54344475 1.8879517 -4.2686806 6.229214 9.553787 1.1990988 2.8400166 -1.0241495 5.956376 5.028715 -2.9509132 0.23789592 2.3388455 1.6815438 9.208599 -1.6087685 -4.253626 7.112987 -5.495647 1.2764235 4.4710336 1.4370993 -3.4461179 1.3988407 -0.55623615 3.0267124 8.380108 3.6734138 7.45948 -2.1884508 -6.581824 0.1646739 -3.5339384 -0.38139617 2.296618 -1.3098644 12.076508 2.7501826 -3.25882 -0.38335884 2.990731 4.3606734 3.636761 -1.6075844 -1.051134 0.80708766 5.0178885 4.4580355 -0.8526462 -0.6041691 -5.0133495 0.7172523 -4.282331 -1.090748 1.1057022 -1.5797701 2.4436483 -4.7032313 2.1444867 -0.8848111 3.0162833 2.183301 0.81217265 2.8984833 -0.40146372 4.1100936 0.43273342 0.7243623 0.8748594 0.45174927 0.34696114 -1.1418575 2.6067514 4.6109324 2.726592 -0.5057726 -1.2440102 0.25122073 0.19281608 3.1008863 1.0365623 0.06168309 -3.1361184 -1.0564215 -2.1630669 3.7196157 -0.5108647 0.613662 2.074916 -3.3660321 -1.0725032 -1.8462129 0.16166292 4.8566604 -1.9578059 -4.902561 -4.7960315 -0.4470036 1.8637328 1.5372593 0.15314965 1.1467583 1.3203112 2.081239 -1.6940814 0.40791965 4.8302326 -0.11821891 -4.853263 -2.2234902 -2.3485937 -1.7105831 -1.0707971 0.35206014 3.164897 1.0554652 0.41943443 -2.7721958 -0.7026449 -0.8761966 1.4171768 1.3172381 -3.3222682 3.46463 3.5251887 4.024407 0.03869126 -6.820132 -2.6111145 1.7338638 -3.496599 -2.3669326 0.9123471 -0.21470703 1.1381695 -2.11946 3.9803693 2.270266 3.7222161 0.017815765 0.18708523 0.77247995 0.012352057 -0.49742216 6.1454487 6.344329 0.245394 -2.9868894 2.6260712 2.9542837 1.1255413 -2.2260618 1.08318 -0.3300743 3.8363364 -4.395828 -2.5893726 -1.3322778 4.7544346 1.8525686 1.6441458 -3.374163 7.3068156 -0.36353675 1.5865963 -6.219243 -0.0612261 -1.0354873 2.7180126 1.7646451	2-amino-2-deoxy-D-galactopyranose is the pyranose form of D-galactosamine. It has a role as a toxin. It is a D-galactosamine and a primary amino compound. It derives from a D-galactopyranose. It is a conjugate base of a 2-ammonio-2-deoxy-D-galactopyranose.
15564935	-1.0057703 2.8208344 -1.0552052 -1.3808836 -0.47356737 -4.6086197 -4.4842463 2.9953496 -1.1411935 1.7139452 4.1333685 -4.3015246 -0.55051726 5.478873 2.7787979 -2.3446379 2.320255 0.01898089 -6.0032625 1.9665549 -3.1205893 -2.5164413 0.099541135 -2.8169281 0.542019 -0.609166 -1.2010924 3.6160717 -1.3859085 -2.9041486 -1.8598456 -1.2382865 2.5772974 1.0873798 0.042193487 2.9577494 0.93311745 1.7195203 0.3982172 0.36176306 -0.89319915 0.7426772 0.21321195 -3.7529495 0.6953511 -0.4339042 4.6501913 -1.8695289 -0.18531604 1.8804835 3.9296858 -0.14111832 1.9004186 2.737445 -1.5160362 -0.40582582 -3.0855105 -4.235769 -2.643518 0.54261565 -0.8681137 -0.39704686 -1.4834551 -0.7810581 -0.5542135 1.5576591 0.5249116 1.7996643 -0.64972866 1.5212317 1.0532186 -0.40513685 -0.35126525 0.38480487 -1.6529096 -2.1317787 -2.847253 5.234842 3.8762293 4.1168785 1.3597965 -3.3283083 1.0544424 -0.19854514 -0.53954804 -0.5692742 0.4448234 -0.58211493 4.1806655 -1.4494803 -0.5585213 -3.9437015 -0.7046874 -0.5375091 0.46699113 0.37413183 0.04616563 0.029672727 -3.5126565 0.3081379 -2.317221 -3.4777646 -3.3448112 -1.6155862 2.1745698 0.41092974 1.0205846 -2.3886602 2.0820408 -0.77864 -2.2309062 -1.315728 -1.7425152 -0.6429063 4.568117 -2.0002162 0.929036 -0.7620263 1.5831673 4.277838 2.602737 -0.43805975 -3.342675 -1.9806823 4.705761 -3.8001873 1.9028186 3.6224961 -0.70600975 0.58142024 2.6978152 0.680275 -4.072563 0.9503849 5.1437807 3.409575 -1.1409252 -4.181391 0.29077962 4.1504703 -1.1077956 -1.1204782 -1.1697724 3.8349192 6.421769 -2.8534436 -0.2651154 0.8850254 -3.1531048 -0.75960535 5.700364 -2.6515765 -7.962973 1.0942559 -1.6055077 0.028459579 2.3877223 -0.30124128 -0.21222618 -4.4963675 -0.33591694 0.013401629 -1.4944105 -2.191896 5.487627 -1.8720471 5.57673 2.268438 -2.408308 -2.3932722 -0.0058389157 0.46774197 3.9469252 -1.5749238 1.5058365 -1.6439159 3.2099535 -0.20607787 -2.0762067 0.9681331 3.7249706 -1.0253737 -4.8224463 -1.4243071 0.7485049 0.007170841 -4.358259 2.6081798 -0.5108762 -0.26704374 3.7970695 -1.2662616 -0.45650578 0.15702389 -4.100047 -1.445448 2.8845725 -0.64075637 -2.1768482 -0.9734494 -0.15362816 -5.4222016 0.42048568 2.5145855 -0.28119665 0.5118372 0.48699722 -1.7672415 3.6068554 1.4617381 -1.3649263 4.0002184 0.73282015 0.47415143 2.905406 0.39838496 -0.94061583 2.5014079 -1.2917452 -1.9050808 0.9002578 -5.3910656 -3.6406577 -2.78805 -3.54887 0.095254816 5.3832264 -2.1103728 1.3791344 -3.5424132 1.8671907 5.729373 2.89585 -0.43995255 -2.5954325 -1.5187036 -1.7056865 0.58926976 0.7982636 -1.3366127 0.9640454 -4.378349 -3.9770877 0.064185664 0.5456724 -1.5920907 2.7543447 0.7312931 -3.1628537 0.88688046 1.2541355 3.0897093 2.9781756 -0.6176407 -2.8587174 -0.31736022 2.2327344 -1.9373616 0.62936395 -5.315697 0.4570903 -2.3008876 -2.7214305 3.7063293 -4.2479243 -0.44310647 -2.4184752 0.1384668 0.12558198 3.1568136 2.7141662 -1.5431825 0.967333 6.065741 6.5419436 -1.1380816 2.9154031 3.3872669 0.33362263 -0.8866945 -5.0670037 -4.359256 -2.9032276 4.5013742 2.5385134 -2.0349402 2.0753102 -0.34546936 3.8324852 1.3207797 0.89348555 1.3590515 3.7214253 -1.8993118 2.2683473 -1.8128755 0.9692092 0.14214692 0.67825305 2.5093644	4-hydroxycoumarin(1-) is an organic anion that is the conjugate base of 4-hydroxycoumarin, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-hydroxycoumarin.
10182001	0.039746523 6.9598866 -4.9699554 -9.604744 4.4582357 -12.393763 -7.5063105 6.4636507 -9.454526 7.668454 5.1448812 -14.370246 1.5658 -9.481671 -3.5968196 -7.2396426 1.4450564 -2.2895784 -14.856855 5.178639 -7.3839564 -5.6014686 -5.2575526 -11.543583 -2.089267 5.021129 3.986959 6.0940824 -8.654628 -11.466517 -1.0086863 -2.356714 0.6128993 9.769532 4.1749845 3.0447068 -7.688835 7.989309 2.8750558 12.199083 -6.8832316 -1.2835857 -4.5605545 0.9876382 -15.166791 -1.98331 -3.0660486 1.3865187 -6.7905393 8.031356 4.7568173 3.2953014 1.640792 5.421389 6.6928906 -1.8233337 2.1017797 -0.12292924 -2.65849 -6.1742 2.0926716 -5.3320456 9.65339 5.2676477 -5.0454597 6.8499937 6.772718 5.0432034 -1.8232317 3.5292053 5.2930245 6.181279 -13.327715 2.0835216 -5.7898717 -2.6291623 -4.773902 -1.14376 2.4066448 11.890504 -12.052913 -8.84828 -10.666516 11.730692 5.854191 -5.1710567 -0.06948657 7.012551 9.987899 -0.3569647 -1.548767 3.7094257 -3.9430044 7.151715 -2.4919436 -1.2045361 -0.08253819 -6.7017126 -1.9293724 5.976718 5.711815 5.848303 -7.3881707 -3.8660154 2.0064857 -4.239731 0.8052881 -0.61522347 -1.1472824 9.351202 -9.856511 0.53243375 -8.442504 3.5604613 5.7867146 -5.929904 4.451415 4.07624 1.3098248 8.748392 4.762992 -2.337938 -6.3871646 -0.57226795 2.2226968 -8.471663 12.888409 15.110299 1.5694532 5.435176 14.899361 -1.4709439 -3.166811 11.073381 5.2922235 -7.021522 -3.9820302 0.6498172 17.587547 -0.5869168 -1.5133519 -5.3671503 5.2482553 7.4246445 13.056118 -12.379947 -5.252066 12.271581 -12.738481 0.31558165 6.0806737 0.33655882 -0.13300633 1.6184351 -2.027882 1.5458856 11.691658 8.251302 11.6326 -3.3841817 -14.011473 -1.1803521 -4.9757476 -7.6475105 6.514672 -8.182799 15.176354 5.8409824 -5.983418 -0.7675115 -4.7253046 5.847532 3.5652392 1.8099648 1.2999465 -5.700303 14.896991 10.653898 -14.799106 -18.447878 8.029837 -3.087792 -7.3931766 0.5434843 9.665082 6.855552 -2.9731283 -2.610427 7.4875846 8.757878 14.993514 10.665042 1.8277407 -3.3467898 -9.479165 4.1819267 4.6073976 5.536133 5.155866 -3.076474 -9.846097 -9.156072 2.2996783 7.2042756 -1.2475221 -5.2054935 5.733636 6.9533544 6.115354 6.3119097 -1.4114298 3.3368194 3.1403701 -5.590577 4.646776 4.969672 -9.547527 -2.4227562 6.359494 1.0385764 0.4469569 1.9531883 -5.424363 5.4011054 -15.311316 3.532495 -5.1683965 -2.2221298 -11.857755 6.664648 -3.456141 0.5096897 -13.008855 -3.3597941 1.9563901 8.210333 8.742468 -1.2725688 0.5243528 0.057195574 5.970283 0.7963201 -0.99562454 0.47667384 1.2452997 -5.891769 2.773323 -2.062141 -1.182384 7.401303 11.829963 0.48896426 -3.349365 7.619589 -2.0249639 4.8017707 9.023311 -9.619397 1.7228988 -3.5394652 3.7964497 -10.106455 -2.0856242 -2.79463 5.5586147 0.08773701 3.2397695 8.8466015 8.326224 -3.8971362 -9.514679 1.9333014 6.499155 4.847382 5.0872645 0.09175666 -2.747675 0.22893798 -0.6098337 0.26473045 -5.2822886 -5.1038375 0.76491195 -2.630746 9.690894 -2.2874115 3.2186644 0.877646 2.509445 -4.3510394 12.86934 -5.7586565 5.7925453 -1.2162482 0.31286705 -10.330183 4.867363 2.642153 6.921077 6.941054	Poly(glycyl-L-arginine) is a polypeptide composed of dipeptide Gly-Arg units joined via peptide linkages. It derives from a glycine and a L-arginine.
22833664	7.062991 21.41367 5.2407494 -9.986976 8.685793 -27.019796 -3.3370337 19.032587 2.6780155 14.668244 17.25919 -19.007385 -0.2645085 5.513638 4.2411504 -10.342048 6.542342 2.6871407 -37.5405 13.493265 -22.2384 -20.629618 -18.598053 -24.473867 -16.677814 12.180599 4.749953 22.151426 -10.608921 -17.065649 0.1852573 -3.379878 3.7346876 18.89915 21.688421 11.400976 0.5106653 28.14609 -0.8654419 8.561297 -14.315199 -4.447014 -5.052662 -8.893254 -25.2588 -0.24982649 5.4112573 2.0181994 -2.6828237 14.104689 24.035639 1.9421035 15.228556 14.824547 20.966507 -9.442709 3.693237 -2.1174526 -7.050964 -14.417413 2.9464777 -18.765518 11.874343 23.789263 -1.4658476 -0.764722 4.6405354 1.3598324 7.5463023 3.21119 0.6977803 6.3374004 -23.381477 13.261378 -1.5973858 2.6851645 -18.712296 12.391132 6.234042 7.2087736 -12.526516 -11.425566 -0.737613 13.51173 3.74908 -2.9619744 13.866205 8.425411 22.880075 -14.079699 -2.8198442 3.1762106 11.278844 3.8489838 -5.5560884 -1.5896912 15.711809 -3.605924 9.205798 7.854878 13.407964 11.7061205 -15.012698 -2.4730232 -7.0280004 0.8039364 2.639779 0.4512738 9.862345 27.803064 -20.123783 -0.03154875 -17.25558 -3.2889643 14.485022 -3.3544836 -2.9244518 4.6997313 16.136494 19.44325 24.09593 1.1444207 -29.77299 -1.6988081 13.160626 -30.0652 32.68898 20.8688 -2.7948496 24.345476 20.23939 -3.8712678 -20.458664 22.616463 31.167006 -1.0317129 10.84876 2.4317129 35.5411 16.255136 -5.65354 -4.363247 4.3167305 19.907375 33.75502 -31.976639 -10.557568 32.556587 -28.338848 5.458163 18.575985 0.5362543 -27.036003 5.6764674 -11.790496 8.702164 23.9262 26.824877 33.128227 -12.712961 -20.652742 2.4182687 -25.92952 -14.444792 13.202289 -10.429126 33.564102 17.922718 -18.70508 2.4996617 9.269732 17.10543 12.093299 -5.6033034 -0.06840521 -6.546841 33.20964 12.645766 -10.479063 -12.479425 3.1437025 -2.1449554 -10.20286 -0.8948542 20.590918 5.072245 -4.039887 -3.983483 5.620435 4.183414 17.500952 19.237389 1.8326497 -5.3182564 -6.028445 8.394607 3.4795094 1.572573 0.7779644 -1.4594746 -13.734931 -11.50581 14.620286 17.953266 3.6898136 -2.434542 3.0455492 -2.9128215 11.40816 13.813964 1.6684378 3.7321925 4.4494786 -2.9125075 2.0106316 11.577831 -11.301873 6.417339 17.96738 -3.739207 -5.8925004 -3.547329 -11.980582 11.55408 -27.879356 -7.978228 -9.053752 2.5147023 -3.1767645 2.5791485 -0.16136995 13.430086 -11.59722 -8.46031 -0.8063093 2.6326222 24.857899 -3.4417267 -6.7576075 -3.9995112 5.659592 -1.7613616 0.16629305 -6.2035713 13.759808 -0.64394116 3.429051 -10.613614 -6.550741 3.1876779 18.442587 7.384676 3.6739764 1.710374 -2.137734 6.2817264 8.339538 -24.995401 -9.818836 -6.3824096 -2.3729668 -14.085751 -4.7123723 -5.474513 9.990486 -4.014355 8.902922 -2.2073162 13.339641 -8.941675 -3.963656 3.4333165 14.679043 0.06699824 21.512493 12.629815 -7.168898 -16.156654 4.0172825 -0.6279371 -2.228356 -6.772206 -9.344241 -1.5389715 16.997885 -7.414694 1.9151402 -7.0446744 13.202934 -2.4135063 20.001286 -2.9937608 18.090952 -5.5586047 4.945767 -22.27204 2.5759435 7.7027206 9.757496 11.405027	3-oxooctadecanoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxooctadecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a 3-oxooctadecanoic acid. It is a conjugate acid of a 3-oxooctadecanoyl-CoA(4-).
155094	-0.6523327 4.493681 -4.106014 -3.4250412 -0.95309204 -8.407549 -4.661356 2.2151418 -1.6781309 3.1123066 7.466793 -6.993364 2.5750382 11.228416 6.1384363 -0.9875726 6.3797398 0.35941374 -12.174323 2.329209 -1.9729488 -7.3975296 -1.4515039 -7.278982 0.70204836 -1.3871238 1.6336639 11.931763 -2.7211332 -1.687477 -0.6206103 -1.440136 4.7755184 3.491642 2.4301243 3.7193627 1.9257667 1.8177313 -0.47200346 -3.7446508 0.11724022 1.8191332 1.3848934 -7.6715503 0.03320411 -3.6261322 7.7309074 -4.45758 1.4860666 6.8998146 6.5081887 -0.8579952 5.1551576 5.6571927 -0.52289605 2.792736 -7.6125693 -4.694687 -3.6865916 -2.3238103 -0.6840445 -2.1179373 -2.7699065 4.137908 -2.4095645 -0.7816889 2.4752033 2.5487244 -0.4880299 4.101692 4.176924 0.2625864 -2.0861845 0.89458287 -0.65863204 -4.274461 -8.221888 9.526017 8.750992 4.3498783 0.19062135 -4.495134 -0.7018063 0.025742225 0.666691 -2.2055275 -0.5096922 -5.4356203 9.010894 -3.4351509 -1.1231015 -5.430593 0.7141206 0.5913565 0.41194785 2.6358416 2.2946537 0.9132495 -4.743734 -1.3457956 1.2247521 -9.144665 -9.906305 -3.1990805 5.7009654 3.3850377 -1.8018324 -3.5377843 2.6501975 -1.3181208 -4.3447366 -2.402864 -4.320884 -2.3340914 6.800626 -6.516041 1.2578181 -1.454632 3.4115386 9.385856 4.5470343 0.88942325 -2.3139524 -1.6864123 8.694027 -9.364135 6.4938526 5.9417534 -4.090695 4.5763383 3.6955106 1.3581448 -10.3509865 1.4892935 12.213053 5.0712276 -1.3177884 -1.345082 6.7806196 9.955179 -4.386543 -2.090523 -1.6638153 7.056242 9.0642805 -10.099365 -2.3837426 0.50836354 -9.801695 2.0176811 6.342396 -3.3623245 -16.737507 4.2813244 -1.6337147 0.10819952 6.8882656 2.7725325 1.0352039 -9.287204 -5.5080132 2.0965407 -1.3918097 -5.669555 5.729683 -2.7725015 10.6403885 6.2927446 -4.272232 -6.1988697 -1.2668426 4.237871 6.2728243 -0.96992207 -0.9012216 -2.368962 5.289379 3.1539268 -4.2409735 4.0285306 4.294982 -1.8461514 -11.109066 -4.158551 4.8395524 -1.9219177 -5.8677945 1.5686347 0.007992923 1.4330667 3.9503129 1.4393016 2.2395883 -0.004505055 -5.906953 0.13352162 6.7837806 -2.6543636 -0.7421658 0.5636145 2.8104608 -9.590824 3.3381205 4.920409 0.48259038 -0.053385597 -0.27304426 -3.9347248 5.62541 1.3300152 -2.1579907 6.3376245 0.708634 -4.311331 4.2372065 1.6641992 1.2816746 2.0507083 -0.1602806 -3.3233225 3.0717697 -6.5954576 -6.2310038 0.49502668 -7.3150244 -0.9575847 4.3599863 -2.296731 1.2367536 -3.02814 4.9874234 7.0919757 3.24644 -2.4351518 -2.9299755 -0.26571232 -2.9885736 -0.7228589 -0.8803066 -6.0646114 -0.16301608 -5.25875 -5.936273 -1.0396528 0.7181962 -1.1442533 2.3600848 0.3837492 -2.3074822 1.624536 2.4161417 7.5702477 1.5642154 1.689292 -3.4186373 -1.761426 4.5181465 -7.1439123 -0.32302627 -4.677431 -1.9139913 -7.2824163 -6.2020574 2.978348 -8.607354 2.2426982 1.191639 2.4688492 2.0586674 4.4579887 2.7953331 -3.0711179 1.1138428 11.11298 7.788809 -1.775169 4.0456305 6.135966 2.3350391 -0.28432584 -13.547396 -3.9529166 -7.007874 6.3503957 6.1622453 -6.8225174 1.7047819 -0.45787123 10.880977 2.7818537 1.7925304 1.082907 8.935848 -0.116662614 0.7460014 -7.0638347 4.1592073 -2.6960876 2.4968252 4.8009295	6-prenylnaringenin is a trihydroxyflavanone having a structure of naringenin prenylated at C-6. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
6437368	3.7921524 6.6708837 -3.2197769 -3.5553014 -4.520349 -5.168274 -8.962465 3.0616374 1.232914 9.025942 6.100241 -7.857505 1.5295646 15.371743 5.379027 -3.3019466 9.686649 -0.78469086 -11.986263 3.7366486 -3.2205658 -11.1303005 -9.956074 -4.9547644 -6.9736795 3.3650155 1.8961356 15.877282 -2.1870306 -7.858568 0.29241228 0.11139315 1.5032206 6.654668 10.593583 2.747499 1.0371265 4.6281004 -4.0312133 -0.55123895 -3.9652705 0.8297186 10.415375 -3.9601302 -2.906465 -2.65542 2.8339648 -3.1899724 -1.2011043 5.7550225 7.881772 -4.378427 6.393041 2.7113159 2.8737335 3.6981332 -2.0721133 0.5712781 -1.0231707 -1.4656035 5.709399 -7.14842 -5.0955195 9.628722 -1.7715323 -0.5193365 1.888604 4.690137 2.0378242 -2.9294114 1.9035136 1.2803595 -7.330312 -0.30933395 2.0549784 -3.9905567 -4.4388185 11.544628 6.1108074 4.44809 -3.9593422 -3.4652743 1.8354023 5.792215 2.1729443 -3.2866762 3.4828415 -5.108599 12.511788 -5.831871 -0.34972107 1.0395563 2.4579933 0.56200033 -2.0630746 3.2919154 2.875827 2.1025565 -3.0787406 -1.7781088 2.0383925 -9.7240305 -10.336399 -1.8033177 4.33109 5.3089876 -1.4140744 -5.3555646 0.62332076 3.4313035 -5.9096537 4.2763953 -3.9857597 -3.6825264 6.3241153 -6.4697404 -1.8587703 -1.5961345 7.212533 10.976426 6.4399223 2.3499558 -2.0285163 -1.2426673 6.9982634 -14.8036585 10.382646 4.318174 -3.835189 9.615157 5.1980095 2.192683 -10.739468 3.3769135 14.399724 3.7409346 2.6823354 2.8253796 11.9026785 12.052609 -5.635026 0.6018806 -0.34854165 5.8482785 6.0896845 -12.649408 -6.3898287 5.4787884 -9.750806 0.6406766 -0.68579066 -3.851225 -14.184748 3.7839046 1.4231764 -2.46293 8.090156 8.093906 8.649629 -7.346086 -8.142617 4.97633 -4.9886637 -6.8769927 -1.2752113 -0.53703165 9.253955 6.418555 -6.2294884 -2.4163036 1.7623371 6.0241656 2.7670245 1.154791 -4.134495 -2.5466528 2.979494 6.896363 -2.6203597 2.6165621 -0.92211133 2.0341825 -10.820001 -3.5846336 4.5505457 -1.2759062 -5.848922 2.7295525 0.7284614 1.2402358 5.661638 7.1634593 3.2420294 -2.189788 0.07418579 1.6958982 5.466561 -2.3882391 2.564854 3.6313343 1.2166343 -4.0081534 4.0462246 9.431158 0.46131238 1.6181495 3.0354826 -4.762631 4.018982 3.4373865 0.2949373 3.1397886 -0.8078068 -6.6298523 2.1404133 -0.2907072 0.351167 -1.072825 1.4022131 -1.9438422 3.9654632 -4.4274406 -5.4146457 2.5601053 -6.36242 -5.3626127 0.1704857 -0.25649384 1.9457783 0.17735106 1.4339144 2.1249762 5.086702 -5.6736107 2.3171847 1.372395 4.5978255 -1.6973138 -1.9653611 -9.176774 -5.109664 -3.4294176 -7.817453 0.23870732 -1.3920442 -1.0026003 2.8398418 2.0504622 -4.0096965 -2.5858464 4.4169765 4.293049 -0.9769293 2.4111803 0.63990736 3.5297446 6.6952753 -7.1875477 -1.6219072 -3.3773656 -6.3010125 -3.6641347 -5.7205396 1.6903522 -5.8030424 -0.35395917 4.0833116 -0.090305254 4.158032 1.6175065 -0.77431774 -0.5503621 0.048844278 8.300343 5.355751 0.69761384 0.1710569 2.7124376 0.8483081 -2.903698 -12.460425 -0.08061029 -3.3935988 1.4036684 5.793074 -6.307043 -7.0386777 -0.4679296 10.076718 5.5081058 2.5583103 2.0853944 11.782652 3.437936 -1.0266654 -11.7848015 5.005512 -1.7177366 0.42026296 7.268453	Manoalide is a sesterterpenoid isolated from the marine sponge Luffariella variabilis and which has been shown to exhibit inhibitory activity towards phospholipase A2. It has a role as a metabolite, an EC 3.1.1.4 (phospholipase A2) inhibitor, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a butenolide, a lactol and a sesterterpenoid.
4933	-1.2016064 2.7358952 -1.9473447 -3.5943964 1.9781241 -2.7103114 -4.4383645 1.1827967 -2.599051 -1.135347 4.1564546 -2.9739723 0.437545 0.3110044 0.7811165 -0.2855324 1.5136181 -0.23834324 -6.6556168 3.1827571 -4.08462 -3.645837 1.2182109 -3.7819424 1.089382 0.22520527 -0.04857443 3.3713796 -0.19070762 -4.287268 -1.2439653 -3.323174 3.2154436 4.3486366 -0.3991602 4.9840436 1.2925146 2.6164453 1.1702765 0.8707813 -2.8485947 -0.5588608 1.1612304 -4.0232677 -1.57623 -1.3064295 3.8308263 -3.58485 -1.4311218 3.4485598 3.8728094 1.3445939 4.545849 2.5137672 1.1912894 1.5857853 -1.7503759 -1.4693701 -3.4300077 -1.0732032 1.2702101 0.58482015 1.5006132 2.818065 -1.2012411 2.400718 1.7733465 2.118961 -1.110282 1.9120762 0.90723705 3.2293098 -1.5268704 -0.57537645 -1.9623212 -0.325419 -0.7291243 2.2336633 4.763543 4.157181 0.1703631 -2.6460772 -1.1446171 0.61389923 0.52142 -1.2115675 -0.6506814 0.62379044 5.446978 -0.30427206 -0.34295905 -1.7981997 -0.48313797 3.5769386 0.7605092 2.7937684 -0.64883757 1.2475141 -4.218925 0.50306773 1.1665173 -1.1778259 -4.051082 -1.5322739 0.5967539 -0.03847268 -0.67506033 -2.013263 -0.0741483 2.8604782 -3.0042093 -3.5740507 -2.9043725 -1.7558602 1.6036909 -1.6969423 2.1818886 2.90453 -1.4687817 2.7875164 1.9336494 -3.9532545 -2.2887535 -1.2653866 3.8595781 -2.4429634 3.5697541 3.1848974 0.47584513 1.4870317 3.2550929 -0.8784274 -5.610289 4.96976 3.6793542 1.9621669 -1.3209044 -1.8419338 3.8038163 2.3306844 0.52949667 -0.6053049 -0.37888843 0.057808675 4.290833 -6.8680954 -2.3871472 2.9766152 -4.035503 0.12716816 3.4547517 -2.0877476 -4.5362477 0.86693627 0.62074447 -1.2018703 4.190053 -0.40514225 -0.32168633 -3.9857774 -1.4642901 -1.3217523 -4.349376 -2.0124664 2.0542867 -3.4341378 7.3657002 3.2184162 -4.488543 -1.276314 -1.1362647 0.77862155 4.3239837 -0.9049995 2.0675325 -3.0111542 3.1435225 -0.68832135 -3.7723827 -0.86443985 3.6658826 0.9166033 -2.9156659 0.36408758 3.6757064 1.521653 -4.859807 2.6505287 -1.6687354 0.3256679 5.580444 0.5748787 -0.2959216 -1.488888 -2.7108996 -2.2571607 2.535185 -0.84863645 -0.7948359 -1.5475094 0.9595482 -5.7795277 2.0851462 1.3659823 -0.6853965 0.5520594 -0.55536807 -0.3208362 2.402167 0.6926657 -3.1913183 4.371396 2.7880852 0.5190786 3.6609612 0.49082235 -3.738559 -0.8598824 -1.8097539 0.05754484 3.063716 -3.2977722 -4.744428 -0.670829 -2.942015 1.2332098 2.8130999 -3.8265984 0.65271026 -1.8399433 2.4368095 4.6200385 0.44344562 -1.8020695 -1.1170495 1.5400074 0.9312944 0.46523374 -1.541695 1.6000197 0.56189036 -2.875706 -0.31449568 1.8586626 -1.4038687 -1.3370457 3.8718605 0.29279304 -3.9320993 0.5203027 1.8966004 3.313065 2.2160263 -1.9841173 -3.663836 -2.0030441 3.8221695 0.28961045 1.1586874 -4.1200233 0.02022019 -0.8940271 -2.0005677 2.5952754 -3.3550153 -0.91519165 -1.1102293 0.8662071 2.064332 1.1713754 1.5101604 -2.6115308 1.4846663 4.7841806 5.784692 -4.065274 0.2808956 3.4119098 -0.42514583 0.41156644 -6.385924 -2.8340487 -1.4203885 3.8029733 2.0695057 1.0291121 2.7425807 -1.281621 2.0924056 -1.9156669 2.9398875 1.2393293 2.583673 -3.3030167 2.7046835 -1.9967023 1.5871915 2.5875456 -0.06730089 2.1465771	Propanil is an anilide resulting from the formal condensation of the carboxy group of propanoic acid with the amino group of 3,4-dichloroaniline. It is a herbicide used for the treatment of numerous grasses and broad-leaved weeds in rice, potatoes, and wheat. It has a role as a herbicide. It is an anilide and a dichlorobenzene. It derives from a 3,4-dichloroaniline.
86583439	6.1068654 21.678356 5.4350376 -9.741149 8.333812 -26.182636 -3.0501132 18.132996 3.617922 14.53288 15.940929 -17.875118 -1.6562308 6.9270754 4.7191525 -10.035072 6.273165 2.1858027 -36.65967 13.757233 -21.948244 -19.136377 -19.48606 -22.999172 -16.936937 11.778495 4.4079146 21.18219 -9.886944 -15.778264 0.64049935 -2.2241004 3.8764553 18.277124 22.121468 10.153263 0.40813103 26.679674 -1.257046 6.571166 -14.076118 -4.1899567 -5.0505896 -8.337339 -24.223648 -0.180656 5.581859 2.648416 -2.4034383 13.972836 22.59927 1.3364078 14.758773 13.529621 20.369732 -9.258856 3.3946738 -1.2519876 -7.294376 -14.728425 2.9487028 -17.428766 11.973974 22.369219 -1.7015052 -1.3915086 4.5906305 1.1667856 6.399543 2.718743 0.2425332 6.50642 -22.104355 12.898515 -1.711705 2.417356 -17.454187 12.7192545 5.6200466 6.3642445 -11.855273 -10.839048 -0.7807114 11.706836 3.1739404 -2.1358428 14.405634 8.357292 22.186924 -13.343762 -3.3010345 1.929648 10.792111 2.913158 -5.2812486 -2.0680861 14.918064 -2.7331161 8.567797 7.912675 13.007974 12.014399 -14.708695 -2.018085 -5.650717 0.6860783 3.0777187 2.0131767 10.1812315 26.187067 -19.943811 -0.0068878382 -15.292986 -3.603438 14.837176 -4.2498713 -3.41656 3.6415758 15.3949175 19.01865 22.942204 1.759429 -30.228561 -0.47319323 12.518669 -28.25216 31.391624 19.540144 -3.3664901 23.247435 18.680304 -3.3491833 -19.251032 21.12898 30.287226 -0.8390711 10.799291 1.9814968 34.124516 15.554392 -6.0903788 -4.0874395 5.5423274 19.225475 33.19089 -30.124193 -10.733943 32.316803 -28.560835 5.4885874 19.348545 -0.026574917 -26.218689 5.7948074 -11.44613 8.876827 23.696667 26.42801 31.985119 -11.847477 -19.170496 1.713987 -25.857092 -13.473716 12.607957 -9.648573 33.47194 16.73152 -17.325008 2.0467541 9.123726 15.555712 11.7713375 -6.7224135 -0.06944668 -7.010903 31.50166 11.836846 -9.708612 -11.046104 1.8164299 -2.5807421 -9.261647 -0.97314405 19.141584 4.431261 -2.0078473 -4.2577786 5.5720115 3.0288243 17.210644 18.030088 1.3046914 -4.523446 -5.7587423 9.200752 2.552181 0.7514272 0.44100973 -1.1373225 -12.281707 -11.295175 14.767766 18.38853 4.175688 -2.0449066 2.5215688 -3.360031 11.313719 13.184262 2.5112262 4.3840404 3.059009 -2.2021003 1.1274558 11.151411 -10.731022 8.361582 17.714146 -3.936946 -5.6394267 -5.907525 -10.806317 11.110849 -25.930788 -9.370689 -8.608482 2.5332134 -1.7286385 2.341089 -1.0224752 12.983626 -10.670851 -6.911625 -1.5107555 2.1756704 23.844488 -2.7431672 -5.6640425 -3.6129298 5.3320155 -2.567539 -0.058870822 -6.6629143 14.187125 0.123581186 3.0704417 -10.861439 -5.815313 2.8705997 17.63078 6.9166 4.538162 2.2275293 -1.5153497 6.250469 7.3029757 -25.63692 -10.005332 -5.3299155 -3.3444955 -13.120295 -4.382875 -4.5527067 9.565913 -4.63856 9.637431 -1.5135286 12.895027 -8.4324045 -3.9208312 4.2660885 13.581578 -1.1742328 22.513384 13.080906 -6.221788 -16.449186 3.7697036 -0.50289047 -1.3775877 -7.518812 -9.504191 -1.8750042 17.22485 -8.770372 0.48709294 -6.146561 13.081069 -1.6850637 18.005026 -3.3430915 17.82141 -5.002101 4.7063055 -21.406628 1.5983399 7.6864915 9.999424 10.526444	15-hydroxypentadecanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-hydroxypentadecanoic acid. It is a long-chain fatty acyl-CoA, an omega-hydroxy fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 15-hydroxypentadecanoic acid. It is a conjugate acid of a 15-hydroxypentadecanoyl-CoA(4-).
440443	-1.6904104 3.5875752 -0.9507119 -4.121212 0.14683121 -4.8247952 -2.3524144 4.372283 -1.488595 0.8750566 2.3799324 -7.2339687 2.0626214 4.19768 0.38715425 -1.8069739 -1.7813251 0.8546158 -8.728152 4.2968903 -6.3427114 -4.2766204 -4.732788 -5.7944617 -3.5471566 2.9371617 -0.078649156 3.406946 -3.4699259 -4.6575704 0.715556 -2.1371536 2.767219 3.8535933 3.1503723 3.127399 0.53006077 4.5387454 0.5294647 3.835976 -2.728357 -2.0686147 -1.9434423 -1.6205245 -5.2278843 -0.2529658 1.9143821 0.7573188 -1.869052 3.7431996 3.5404315 -0.028600961 0.9693283 2.947606 3.6435134 -1.1367532 1.3867469 -0.2789368 -2.0574784 -2.1967912 -3.0842955 -4.1728606 4.2142434 6.2634068 -2.8991218 3.5781226 0.85450816 0.6673671 0.6325416 1.9432828 0.87031007 3.8305504 -4.791481 -1.5271325 -3.246134 0.36625892 -2.9442022 1.319602 1.5344069 6.277776 -3.4884562 -1.2948931 1.8460633 3.8545945 0.61229986 -2.8144078 2.3154979 2.233249 4.092208 0.9297682 -2.5047383 -0.89183795 0.21513629 0.5768373 -0.63903236 2.6336684 -0.13738935 -0.051303044 -3.3296912 0.19294327 2.8906248 0.7889357 -4.091485 -3.7065217 -0.056736715 -1.9345034 0.53023744 0.3650786 -0.90229577 2.0938656 -0.81307256 -4.03629 -4.4611645 -0.4668105 2.654748 -1.7598484 4.3606806 2.3433144 3.9410267 4.8961806 2.7789 0.68255407 -6.8072386 -0.2913828 2.4398296 -4.2670093 7.736506 5.3032494 0.13103285 0.09563509 7.074732 0.7334281 -5.4382353 3.0083053 7.1402326 0.9022471 -0.7737916 -0.9294602 10.60541 1.1224549 -2.0654953 0.10049312 2.1294491 5.210883 6.517893 -8.557401 -1.1647588 3.4379597 -6.1157227 2.893741 2.1426423 -0.5424745 -10.144943 0.5579493 -0.10354538 0.61306727 7.6889462 3.8213813 3.838749 -2.2252235 -3.4547555 2.5668724 -2.5600708 -5.780785 1.471591 -6.201196 7.3767805 3.274758 -1.0486206 0.17213911 -1.961798 1.9428488 2.9034133 -1.3824424 -0.36532372 -2.8041217 7.8718348 3.5355983 -4.953072 -7.8517776 4.506842 -3.0771022 -3.816662 -1.1707913 7.5819035 -0.019591004 -3.9632087 1.4499035 3.3613048 1.9919878 8.8136015 6.430669 -0.043914616 -4.1960845 -2.857503 0.5565077 -0.40460396 -0.08299389 1.4633406 -3.1127396 -2.403495 -2.8507612 3.3701332 2.9231591 -1.6050098 0.25393647 1.9816816 0.66425574 5.6893096 4.0047655 1.6168855 3.1329012 1.5314337 1.2833285 3.3262646 2.079788 -3.575044 2.504046 3.7123084 -0.89817405 -0.31913358 -3.2006798 -4.807308 1.9278752 -9.184632 -0.82773507 -1.3551147 -0.8135399 -2.5228014 1.2433661 -1.6743933 4.5794096 -2.811731 -3.3766613 3.1940966 0.6682874 3.596229 0.41648763 0.9280924 1.475006 1.7063226 -1.6200491 -1.0639304 -0.84267163 2.7344587 -3.56499 -0.10158988 -0.6362494 -3.0775087 0.70212215 4.6369095 3.5154083 0.8252108 4.0277457 -3.3444917 0.529298 4.414058 -6.951273 0.7302801 -0.16970348 -0.07117848 -3.5659013 -2.240404 -0.6080733 -0.6861471 1.543078 2.7740097 0.019474462 4.045315 -0.8892692 -1.0184654 0.1399607 1.7194568 4.595976 7.2859015 -3.5919876 1.008193 0.2574113 -2.924001 -2.5947332 -3.8153265 -3.4269075 -2.2182672 2.2139125 7.183571 -3.6290123 0.52014416 0.26073986 3.5286956 -1.7072697 7.158512 -0.6705059 4.0518103 -5.7638674 -2.308278 -4.5556684 -0.8256534 0.6461962 3.7007282 1.977449	2-[3-carboxy-3-(methylammonio)propyl]-L-histidine is an ammonium ion that is a derivative of L-histidine having a 3-carboxy-3-(methylammonio)propyl group at the 2-position on the imidazole ring. It is a conjugate acid of a 2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine dizwitterion.
6336	-0.40583456 4.2252326 0.1825909 -2.7928514 1.8418748 -3.5885942 -9.544696 3.735847 -2.9238396 3.9841316 5.3549633 -5.047762 2.923783 4.2531714 0.7528004 -1.2450014 3.093595 2.6944618 -11.518281 2.707333 -5.4143004 0.52812004 -1.7318709 -7.908303 -3.0165372 0.8552681 -2.4791024 7.74404 -2.1330292 -6.6675806 0.6657962 -0.40825063 3.4656591 4.3980803 2.9011188 1.3355654 5.5740776 3.651296 1.6387094 -1.8090943 -3.85828 -2.6745431 2.2280688 -3.3599503 -5.8349648 -2.217018 5.675818 -3.6916356 -1.0121067 0.122151405 6.067001 1.8155028 5.8276105 2.3748968 -0.98447657 0.062844396 -1.3146029 -4.20181 -4.016987 -2.5639875 -1.175847 -3.6609495 2.1005762 6.8865333 0.9820406 1.2180113 -0.43434155 -2.7476776 0.5856614 3.7146456 -1.4998928 1.6261592 -2.5386872 1.9143835 -4.0181465 2.89515 -0.9883611 3.629195 5.5404887 4.4884305 2.021533 -0.13176474 3.1465182 4.186284 -2.796079 -1.5990639 5.1452527 0.7855121 8.692073 -2.1633189 -1.5144067 -6.607718 1.1270151 -0.7633688 1.551791 1.621096 -0.33781937 0.33174026 -2.7504058 2.4423037 0.90707076 2.08903 -2.5740683 -0.6388012 -1.6271198 2.626144 2.466072 0.72206116 0.04500153 7.229968 -2.5026097 -3.4063003 -4.268698 -5.985409 3.5945723 -1.6218493 2.594625 4.064236 3.127096 5.027793 3.8230762 -4.2564435 -4.681882 -0.022428103 4.451301 -4.781643 6.5151386 5.8416815 3.0535028 4.477635 4.7786937 -2.758326 -7.6168485 4.3333344 6.821387 2.6543636 -0.5178087 -2.5487459 4.7609005 1.9353378 -0.3840425 1.828379 5.2343054 2.6586754 7.3811088 -10.252834 -4.8071218 6.371588 -9.202559 1.7193933 5.9347606 -4.3707967 -6.5989437 2.5467494 -1.2315485 0.44481564 2.534006 3.6103373 3.13557 -2.4400527 0.30074534 -0.7388126 -6.192959 -2.7310946 1.4378935 -4.7256236 11.904063 5.243405 -2.3210106 -1.0477512 -0.36986008 0.00975737 5.9696903 -2.8768673 4.870405 -5.0716453 4.865671 -3.3797479 -6.409948 -1.7800301 5.5348 -0.27165064 -0.54166204 -1.8843925 7.6064787 1.4777182 -5.6004558 2.2591298 -1.9436859 -0.18922383 10.717934 0.71002084 -3.285943 -3.1203344 -0.32119703 -1.2894132 -0.31598192 -2.1881948 1.4059074 -0.8211342 4.128238 -6.276176 3.2019584 0.7285613 0.28460762 1.1009858 -0.21408576 -2.8959994 5.6915307 1.5713085 -1.5358094 6.610276 4.6563063 2.9309862 4.412954 4.319389 -3.0273342 4.788283 1.3419592 -0.25914788 4.710529 -9.705159 -6.584202 -2.787506 -7.7427096 1.525634 1.2278217 -4.5441766 2.8787692 -0.9266068 0.53084666 7.7656584 1.1748477 -1.3122404 -1.4431398 2.3282611 1.7411529 2.127727 -0.7469843 0.53186744 1.8433629 -5.697351 -1.6965718 0.92424154 -0.20629364 0.3693282 4.6763945 -0.7741424 -6.707718 1.1253203 2.7497468 5.3249626 8.39544 -0.24786307 -4.103343 -0.16802861 2.8999736 -6.15779 -1.669586 -5.5322156 -1.9199083 1.5389454 -3.9762309 0.24422677 -1.985173 -3.0372944 -0.7968025 -0.31633732 2.3561616 1.9083712 0.9975992 -2.3641305 1.8161037 6.9977546 11.484192 -4.6075797 0.7203092 5.0653634 -1.8922944 -0.55487764 -5.250839 -6.765582 -6.8892913 3.3161323 2.7003534 -0.2092315 1.5372818 -5.184946 1.4804121 0.7190832 4.9124985 4.6473327 6.0450535 -4.424006 2.8552542 -4.4122343 0.9202197 5.436845 2.571577 1.9239029	2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile is a nitrile that is hexanenitrile substituted at the 2-position by p-chlorophenyl and (1,2,4-triazol-1-yl)methyl groups. It is a nitrile, a member of triazoles and a member of monochlorobenzenes.
49791956	-0.11208277 13.852517 3.8037534 -3.5731566 0.47199565 -26.893839 2.1917167 7.790395 12.649337 3.445824 8.201737 -9.991174 -6.3874674 9.814554 1.5180831 -6.835305 2.3535962 -5.4461627 -28.055183 14.807511 -16.079218 -18.109676 -15.1161375 -9.209163 -12.891282 0.99843323 3.0590084 11.860166 -3.0360563 -12.551401 0.39845383 -5.7609253 3.073504 12.278066 20.074682 4.786628 0.29379314 11.566174 -0.52430254 3.0044327 -10.343265 6.0122185 -3.3457413 -5.113792 -11.461786 -0.50706387 4.18861 4.8698063 -2.170932 13.877362 19.12771 -3.1704724 10.0587 6.761826 17.829035 -5.214948 -1.0957365 2.2805088 -9.657959 -4.5037727 3.8864164 -6.7958336 6.456588 8.307391 -8.976077 4.8454447 8.551723 5.289189 5.221252 -6.492996 2.5821123 9.409235 -17.696209 3.9684517 -4.7005424 -3.9984212 -22.147942 10.032313 2.0666318 8.286315 -11.03348 -12.62899 -5.0859137 3.975044 2.8945136 -5.3188243 11.397948 9.587923 12.410948 -4.7952046 -4.290945 -1.4410391 1.2452161 6.552542 -8.324716 0.3017954 13.030258 -0.13708982 0.05623053 -1.6758953 9.667952 3.1051974 -16.73632 -3.2429247 4.785304 -2.2384944 -0.28928077 -3.9676692 1.5783572 13.606304 -13.069465 -4.3723807 -4.0806704 -0.15282315 17.82048 -5.152628 -1.1566769 2.4510963 13.136702 10.277544 14.845132 -0.6879007 -19.964502 -4.085593 11.224419 -23.831049 26.751028 16.413147 -5.782231 14.291657 8.599544 4.602974 -20.222488 20.042803 26.592953 3.6144605 8.923861 -1.8485322 23.397415 16.067886 -2.8254974 -4.7189946 2.673866 10.152668 29.560556 -13.656572 -3.982115 23.61932 -15.55215 0.11745158 11.923357 4.1473017 -21.729687 1.4012399 1.5819526 4.5967307 20.704355 13.263947 20.461432 -8.55557 -18.668554 1.9201764 -17.966156 -6.9938884 6.874656 -12.245159 32.779076 10.084164 -18.211033 -1.0716916 8.140619 13.722857 11.050604 -4.348668 -2.5234172 -6.4002404 21.99587 14.834139 -0.0855774 -4.5100145 -4.1246824 2.3624797 -11.147354 0.92873216 5.300914 -4.3406215 -0.9598208 -3.8622668 4.2620597 -1.2902638 13.994352 10.282978 5.586811 0.6103059 -4.9914036 5.6999426 6.0099726 -1.0595735 -3.2213714 0.34507632 -7.6260085 -7.3235564 8.401214 18.50725 7.266498 3.966968 3.3802195 -1.0445863 6.988626 11.976879 3.1693168 -4.4668384 -7.5369425 1.4417003 -4.154289 9.388009 -4.5422974 3.154106 9.006822 -3.1322863 -3.7620406 -6.0824003 -7.427615 7.024854 -10.332496 -10.821894 -8.692684 0.556854 -0.30551854 2.5866117 0.43526188 8.883189 -2.1956663 -0.15796722 -1.1336778 -1.3529575 14.186395 -2.764444 -11.026087 -4.7601285 3.5542932 -2.40332 -3.556019 -6.693447 11.440083 -1.4597667 2.374436 -4.931789 -4.576365 -1.7994123 10.047211 7.064259 -0.55019695 5.0843906 1.3328867 10.409472 2.0099435 -16.834005 -3.9579823 2.9529557 -3.3091593 -6.166447 -0.38113818 -1.0745872 2.9458432 -3.898849 4.7987423 6.2490153 9.89304 -5.2544227 2.3239605 1.8966447 7.241906 0.66564435 21.208279 11.602935 2.4491959 -9.565437 2.5814214 6.173692 -0.40804708 -7.039811 -5.9534407 3.0388618 13.1759 -10.010544 -4.2549424 -6.963554 10.776187 -0.002778761 11.432253 -5.307191 20.799725 -9.889183 3.2561948 -16.7648 -8.732844 -0.73637587 8.607055 7.3822374	UDP-N-acetylmuramoyl-L-alaninate(3-) is trianion of UDP-N-acetylmuramoyl-L-alanine arising from deprotonation of diphosphate and alanine carboxy groups; major species at pH 7.3. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanine.
102518369	2.4488497 5.871751 0.7391656 -5.757203 -0.8179927 -6.1958613 -2.9201474 3.7503855 -5.571345 4.7172346 6.3403144 -6.6148086 2.5862908 1.20978 0.89460135 -3.4264498 2.1712103 4.787307 -10.130962 2.1275926 -3.6362536 -3.228718 -0.25509483 -10.451081 -3.5392275 6.4938784 2.1098752 10.939947 -5.8827233 -5.3897123 -0.89758694 -4.451783 -1.1126977 6.11691 8.46746 6.691317 -2.4153519 9.696138 -2.0346472 6.1840134 -0.8791161 -6.7103653 -0.2249482 -1.5264804 -8.857625 1.2506281 -1.3938835 1.6219431 -1.7767437 4.2425137 5.868614 3.6662173 5.530075 5.2784696 2.712625 -4.96108 -0.36426947 0.07979804 1.4584262 -4.486308 -0.3809168 -9.154532 -0.3105175 10.40273 3.5017173 -0.57458735 0.72353685 0.08777952 4.433359 -5.785155 3.1661882 0.42070255 -5.090041 3.6011288 -1.4945858 0.984069 -4.1362247 6.3335505 2.0926867 2.1398118 -4.8851423 -1.7654862 1.3796965 7.6951685 1.4566576 -1.3363243 -0.7057236 1.5631573 9.3139305 -5.8572893 1.9313538 3.9594922 6.2124166 -1.0888456 -0.16551496 -0.27745602 0.2837924 -0.19205779 2.8026311 3.5020354 4.272545 1.7810749 -5.0003443 -2.1159835 -6.152555 5.1001077 -1.4381531 0.7408088 3.6835287 7.766454 -5.9443207 2.24668 -9.573452 -3.0963764 -0.50178516 0.5343604 -3.9377134 4.206715 4.5649176 9.044028 11.074277 2.3712006 -1.8615248 0.27412736 5.4229627 -15.110375 7.292691 10.213344 -3.0370212 5.897139 9.19242 -5.974785 -3.2199526 1.8183888 6.171369 -4.011809 2.7060177 2.2106984 12.098667 1.4778013 -4.7692666 1.3362428 2.3591526 5.1890626 8.855101 -13.573225 -4.7465744 7.8943987 -6.8239236 0.40240216 0.6879844 -1.6876221 -8.098195 2.6359594 -3.1575732 2.7889724 2.6698015 9.134001 13.0378 -1.7626591 -9.648884 4.6983323 -2.4699583 -5.939347 5.9592013 0.37847117 4.649975 7.851924 -4.047 5.566618 2.05948 8.20173 -1.3220261 1.882807 -2.521747 0.95135343 12.681957 4.479176 -8.349869 -8.395485 1.4457893 1.1354082 -6.3707347 0.64066935 6.855692 4.296811 -4.2256403 -1.1557145 4.6662555 7.2911487 3.5994096 11.093738 0.012835115 -2.3969514 0.71878916 4.0793867 4.7944593 4.7808676 5.5252676 0.66243774 -3.7601368 0.7546634 2.7593963 1.795076 2.8065095 -4.9911304 0.7684408 -2.4534347 2.341677 -0.8723765 -2.8502586 1.3636119 4.4820905 -9.271053 2.6386442 -2.671232 -3.6442788 -4.1626606 7.1105824 -3.474041 -2.7924507 6.692497 -4.117685 5.2509685 -14.820954 2.4697769 -5.9897747 1.8037914 -5.020593 5.912302 2.797064 1.781355 -2.4687095 -4.5041156 2.0109355 -0.92130524 9.371819 -2.1499786 -6.5434256 -3.7477994 -2.111238 -1.8712622 1.800055 -2.3975837 1.8605134 2.950986 -0.132155 -2.1435626 -4.437888 7.1165633 7.050811 0.49895775 -2.0503519 2.3377907 2.8642378 -3.7793794 8.021628 -3.6814964 -6.6832848 -3.5721753 3.0675159 -5.386926 -2.218403 -3.4260163 3.6103024 1.7335372 4.8933873 -4.4398146 6.4109664 -3.445012 -4.8116374 -2.2914462 1.2212636 3.0823698 0.28508556 10.586802 -1.751903 -0.8803582 5.003994 -4.765129 -6.1004205 2.7988307 -2.2615035 -0.5983566 7.7595115 4.3286304 0.07956165 -1.9379035 7.3520293 5.486007 6.226254 1.4679329 5.3281846 -1.3745068 1.9106283 -3.9100816 3.3869464 0.5857129 3.6738067 3.0360398	(11R)-11-hydroperoxylinoleic acid is a linoleic acid hydroperoxide in which the hydroperoxy substituent is located at position 11R. It is a conjugate acid of an (11R)-11-hydroperoxylinoleate. It is an enantiomer of an (11S)-11-hydroperoxylinoleic acid.
12150498	3.2812965 7.1772003 -1.9930137 -2.0395799 -6.3651705 -6.968888 -4.846356 -2.2434442 3.1996608 8.274405 7.972668 -6.228301 -2.8496163 11.7072315 3.0129542 2.5434947 10.363013 -3.1653194 -11.728328 7.336567 -6.3244658 -10.688974 -9.32906 0.09821972 -7.6947875 1.9871106 -0.7757575 12.840548 0.9681597 -6.065244 0.72842354 -0.101981536 -1.1465063 5.8327813 10.535994 0.9755743 -2.6044903 5.663174 -4.331239 -0.18778722 -6.9227424 3.0897024 10.29187 -2.8506691 -0.43556407 -2.4041245 2.2048774 -1.3588647 -4.207506 6.28902 5.723197 -5.131856 4.4136477 -0.91528475 3.2918625 7.5086517 -0.10716759 7.4390287 -2.3422062 -0.53974533 6.0952396 -5.6721406 -2.9735143 10.404984 -3.545859 -2.5443246 3.785861 4.633845 0.59236324 -3.6135497 -4.6252766 2.3553245 -5.1346855 -0.527388 5.876172 -4.6365447 -1.8533466 10.459175 4.6133924 4.831574 -3.312104 -3.597324 -0.70118093 7.435024 2.5491729 -6.9058003 5.207941 -2.8949323 13.7050905 -4.9951105 4.5278807 -2.7343035 -3.9183831 1.2952332 -2.6430197 7.145528 -0.7441798 1.38107 -5.126492 -2.4544482 1.3442729 -9.373397 -9.26535 -1.1419938 7.3950315 2.9566019 -6.3753653 -6.1817107 -5.3388066 7.706709 -9.236804 2.0371425 4.6689525 -1.5357397 9.151403 -5.2498007 -2.5844007 -1.012366 5.01869 6.842949 1.962423 4.0655413 -6.918452 -3.040127 8.22086 -10.090743 8.274294 5.9532595 -5.2283835 9.371126 2.91108 2.7078502 -10.708303 2.134478 10.842507 3.943868 5.401879 2.4384224 10.260868 7.5981894 -6.354474 0.7691726 0.5164137 5.571082 2.4443073 -5.843706 -7.354811 5.77809 -3.7653923 0.5425959 -2.4283864 -1.8640599 -8.631095 2.141998 3.1781828 -0.25944194 7.5265284 4.508245 6.179682 -4.402741 -5.0208354 1.8211256 -7.8662868 -2.961268 -9.196042 -2.5759346 11.085741 1.0444299 -6.5969977 -1.8382481 0.31098655 4.2235613 2.4658482 -0.32984602 -2.4479 -2.3476856 2.2112284 8.663814 -2.2539845 3.410361 -4.1920557 4.4471526 -10.520594 -0.26273522 5.5044103 -0.18714002 -3.240103 2.1061656 2.0055501 1.6041962 8.398024 6.485652 5.746908 -5.8381386 2.68551 3.0901983 8.85232 -0.27992398 1.2359865 1.8053495 3.992911 -0.06463939 6.461963 7.3828654 6.923556 5.559771 2.9533672 -1.9927735 1.9767914 6.307343 1.2501988 0.0018566102 -4.474881 -5.2853084 3.5613084 2.3316753 -0.0030904263 -2.8304806 -0.14063564 1.9797851 4.827919 -6.2333546 -2.5068457 2.4564233 -1.6176621 -7.7833853 -1.369804 1.6774648 1.183634 3.2143483 0.79920274 0.1576607 4.9478416 -2.137424 1.3303632 2.436101 3.0578244 0.8883415 -2.8067276 -9.058208 -5.165082 -2.422295 -4.8391495 3.0552645 -3.7328887 -2.5709305 -0.5579877 4.328576 -2.1176455 -4.210652 3.731242 1.306011 -2.375851 3.1494853 0.115072586 5.334476 4.7346716 -3.1916316 2.1144304 2.2732556 -7.634465 0.84645116 -4.212827 1.620005 -5.6801577 -5.4430275 2.932516 -2.627663 5.264616 -2.608358 -0.026544958 0.28245255 -5.306865 7.2356467 9.110193 0.27275965 -2.0958672 -1.6848963 -2.0048363 -6.9576144 -9.110423 -4.549966 -0.12692375 2.3428614 2.1697485 -8.007888 -10.646866 0.32118183 9.03636 3.9774077 1.5276309 -3.7861812 13.3835945 0.27796215 -2.7823536 -10.788155 2.4319785 -2.9025629 2.2662356 5.2895875	20beta-dihydrocortisol is a 17alpha-hydroxy-C21-steroid that is cortisol in which the 20-oxo group has been reduced to a hydroxy group. It is a metabolite of cortisol identified in the urine of horses and humans, and its urinary excretion is increased in obesity. It has a role as a human urinary metabolite and a mammalian metabolite. It is a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-hydroxy steroid, an 11beta-hydroxy steroid and a 17alpha-hydroxy-C21-steroid. It derives from a cortisol.
53239796	-4.082285 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.00625 -1.3591614 14.638874 5.3996806 -0.9231515 -6.0234466 -12.200285 8.756712 6.323223 -2.5095985 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304018 -5.5901084 -10.70518 2.926044 2.762328 7.3913894 2.3439794 -7.5101843 3.197703 -2.203375 3.4969225 10.744496 20.903563 0.062006593 -6.465282 12.074795 2.6240878 0.23919427 -13.397595 4.866287 -2.4529862 1.0451944 -3.608853 -0.33702412 -1.2307554 8.393178 -0.9449813 25.743155 8.52845 -3.805977 12.496153 1.0733018 18.880365 0.6982916 -5.1439695 12.360323 -4.4577813 -2.2638142 5.492503 -8.748819 1.5324728 6.6422496 -7.719478 0.08006239 5.5310373 5.6654286 -1.273744 -9.572797 0.93728596 5.4588165 -13.257965 5.241105 0.16478497 -8.437256 -20.86592 13.381433 -0.5545157 3.0898488 -12.092163 -8.62625 -6.656742 3.8599687 6.7285895 -3.0060117 10.878834 2.4383729 9.429406 -4.029634 -1.9613473 -0.32490462 -0.69257665 4.315266 -2.3842947 -5.3922057 10.256591 3.9656644 0.7298683 -4.8609824 11.875863 -1.7351129 -16.514782 -0.48805994 12.00312 5.12654 -1.9021236 1.8946204 1.7145023 5.847205 -9.546376 7.6069293 4.8524895 -2.53946 17.531158 -12.105053 -4.5686545 6.762232 12.364366 9.582102 10.984678 4.100371 -13.258137 -4.715638 7.859737 -23.407618 19.976976 9.593918 -15.741707 9.862035 -0.27860367 5.409386 -15.581991 20.227379 25.693577 5.2896385 6.0373797 -4.4490833 19.030933 16.914507 -9.890273 -0.34179825 4.348267 5.0210433 25.962132 -8.456984 -9.700876 19.354746 -15.776574 2.3042502 10.404733 4.997123 -11.871936 5.2699647 0.002207175 6.0942802 22.427917 11.383113 23.645147 -6.028512 -22.11238 1.8272749 -10.332723 -0.6601865 6.8128834 -3.0108464 33.591618 9.679065 -13.5739975 -0.47701573 10.014899 14.312222 9.46001 -1.96526 -4.034379 0.6877921 15.077981 15.443543 -3.7902572 -2.223236 -13.323675 2.4513218 -12.180429 0.18988462 0.81340647 -5.0661674 3.2420392 -9.473844 4.2081285 -1.1483356 8.138585 6.5573087 3.3301 8.088463 1.5212328 8.410178 2.3038886 1.3093188 2.775928 2.706307 1.3729846 -1.6827166 6.6733646 16.413021 6.0949397 -0.8205463 -2.736028 1.0356519 -0.16352376 9.397954 2.6766684 -3.0443764 -9.132295 -4.61398 -6.4605145 10.181457 -2.1823428 0.6434515 5.3438044 -7.3780084 -2.6423867 -1.3240211 -0.7370985 11.628704 -4.955344 -11.80941 -11.58841 3.698904 5.5635366 5.5592947 0.24041934 3.015565 3.2119539 2.2214334 -3.4039211 1.4280182 12.574445 -1.1062231 -16.72876 -7.683119 -4.422964 -1.538351 -1.486274 -2.676345 10.28644 3.217907 2.3554404 -8.365422 -3.190104 -3.4748106 4.5452437 4.1329746 -8.202233 7.8581076 8.024249 10.222732 0.37195712 -17.40517 -7.574954 5.34372 -9.22129 -7.083267 2.5432773 -1.3672326 2.1023624 -4.260202 8.57232 6.5475693 12.396719 -2.1797633 1.3537793 -0.11900812 1.3913435 1.2485521 18.026772 16.547596 -2.1063726 -7.9272633 8.640378 8.073144 -0.20254546 -3.493919 3.2087128 0.88001144 11.631992 -10.799934 -7.4119143 -5.171429 14.965666 4.538405 5.641974 -7.677575 21.028732 -2.4258215 4.4692984 -18.41702 -2.8933997 -4.8004227 9.729096 4.528564	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
14778	-0.15178855 0.15097463 -0.5080389 0.26621553 -1.2198216 0.59247345 0.88800424 0.26604995 -0.16167241 -0.028507639 0.22719952 -0.03248989 0.5686771 -0.39255357 0.1490865 -0.4687489 -0.046236917 -0.42276922 -0.551037 0.4411088 -0.6397437 -0.1922814 -0.21826456 -0.12542959 -0.72162247 -0.05157569 -0.30735612 0.11539784 0.050268397 -0.8836424 -0.64142543 -0.13625795 0.29441425 0.5565885 0.32645246 -0.08092761 0.17991374 -0.2272803 0.936521 0.10674693 -0.2988039 -0.04291381 0.27140605 -0.23830874 -0.45101306 0.1484699 0.67625046 -0.3678085 -0.54588544 -0.36167413 0.5154413 0.08425807 -0.036386028 0.20294699 0.37932172 0.5257429 -0.25959158 -0.555754 0.004430035 0.09229649 -0.096697316 0.33881056 -0.14707549 0.25690427 -0.8380021 0.6577738 0.35295963 0.06503163 0.18541026 0.025858462 -0.15722325 0.56320745 -0.13938943 -0.102566354 -0.12938866 0.07460293 -0.43482798 0.22907217 0.034910604 0.43651116 -0.3102976 -0.22503188 0.28581718 0.5280189 0.025061797 -0.26072115 -0.08092072 -0.439144 0.425911 -0.22892837 -0.068745285 -0.42237356 0.09436856 0.009377211 -0.18530871 0.10483192 0.69926405 -0.5480301 -0.44354838 -0.1168791 0.21801296 -0.15822873 -0.1569348 -0.03277704 0.21363427 -0.2522591 0.20843971 -0.071123846 -0.3990664 0.4147914 -0.04013086 0.19488199 -0.0628186 0.18348941 -0.575419 0.60201424 -0.03818962 -0.18231715 0.3157673 0.12217831 -0.69626576 -0.11457598 -0.4839852 -0.08591418 -0.40696076 -0.2649877 0.19882147 0.42819625 0.075060725 -0.052545793 0.64275134 -0.46659777 -0.6684182 0.085656695 0.23659997 -0.16073734 0.45083135 -0.40697795 0.37427413 0.12165859 0.3152934 0.5702124 -0.0017599612 0.38360143 0.6998593 -0.11891784 -0.7264119 0.53219104 0.19292748 -0.2318101 0.4201128 -0.15362653 -0.17899653 0.0077540427 -0.24881747 0.24707714 0.31485257 0.08907314 -0.30088216 -0.42109287 0.096042275 0.07124582 -0.27335826 0.5933164 -0.11484139 -1.0870388 0.7097793 0.4741322 -0.6328623 0.33609053 -0.16026706 -0.21339361 0.14185482 0.22053109 0.38777506 -0.0056375638 0.21425588 -0.05302795 0.15698087 -0.11856339 -0.013564233 0.05239647 -0.24749406 0.14542629 -0.25049806 0.53273416 -0.63144755 0.47161126 0.005655162 0.039548654 0.5633086 0.55365753 0.42428884 -0.23089692 0.56584233 0.15885532 0.51404905 0.17033133 0.33785313 -6.558746e-05 -0.0061324537 -0.31946015 0.58878434 0.45038906 0.062294297 0.02978684 -0.17763458 -0.3665077 -0.20654425 0.43555623 0.08005296 0.34952244 0.41723135 0.04336111 0.8476237 -0.02660437 -0.43821943 0.58551776 0.22391748 0.89615405 0.67644566 -0.6665035 0.10708234 0.112558335 -0.74101967 0.012205757 -0.18060695 -0.3523789 -0.114456266 0.12010321 0.42629272 0.693814 0.25224763 0.27501506 0.13783671 0.04496938 -0.3800919 0.5426343 0.21607323 0.17528878 0.028361365 -0.9654635 -0.5855319 0.27211228 -0.53755146 -0.37070972 0.49972323 -0.0025734454 -0.91622204 -0.47932833 0.16086407 -0.22718272 0.9399988 0.417191 0.14574978 0.47127378 -0.12016761 -0.07666383 -0.10995298 -0.31868798 -0.16400485 0.26228482 -0.5135327 0.24287394 0.07531432 -0.49325645 -0.063033015 -0.35343608 0.6088467 -0.20343074 -0.42328125 0.30811313 0.024273477 0.118972465 0.23124471 -0.6113898 0.24324389 0.40067312 0.18319371 -0.44657356 0.064112484 -0.2880645 -0.3675838 0.2960965 0.8190017 -0.48013163 -0.5186657 0.4089949 0.04832509 0.37118888 0.30443278 -0.4203133 0.25100365 -0.25064695 0.63836724 0.32070756 0.24402733 0.07428974 -0.3297439 -0.30658367	Calcium oxide is a member of the class of calcium oxides of calcium and oxygen in a 1:1 ratio. It has a role as a fertilizer.
86290117	1.6244612 15.0616865 -4.218902 -12.96298 -3.9208531 -18.121267 -15.380156 2.5927715 -7.95732 1.8966292 13.701689 -19.115753 1.4276379 16.61898 2.334991 -4.0156302 6.486365 1.8252771 -15.274741 13.620985 -15.031618 0.08121997 -7.57935 -14.507302 -8.80248 -3.1865988 2.2143965 18.61759 -7.2360525 -7.2575665 3.5816674 -0.33734393 3.6086512 13.940391 9.459493 7.7242947 1.8480482 2.422178 2.101702 4.0585537 -3.5860145 4.701098 2.062073 -3.6773791 -7.4045243 -6.672406 13.9365225 -6.557077 -0.077846885 6.7050114 15.086552 -0.45817977 1.7270653 7.099855 -0.22253191 0.15971613 3.6299984 -4.7059755 -11.963362 -4.6238327 -2.2467372 -6.4026637 1.1070989 11.723753 -8.21789 6.096645 0.36743572 7.5972652 0.6183233 3.9633758 -2.9482045 12.029658 -10.353489 -5.5870495 -4.667291 -2.6366668 -15.239655 15.441769 11.09451 21.122715 -6.6282053 -9.539952 -1.2951634 13.71992 4.0028625 -9.251922 1.8222702 -1.9705595 22.129332 -8.935953 -7.098585 -12.45849 -3.4510422 7.4927773 -2.0532842 11.276797 -2.4099193 0.04551871 -12.151824 2.2889652 -2.439354 -11.024581 -13.409502 -6.5939827 11.091318 -2.804058 -6.3255396 -11.697791 -5.5300856 15.200903 -9.287495 -11.183647 -9.424107 -0.9024881 17.40053 -10.905218 6.9091053 8.448748 9.317553 13.525086 4.6645513 -2.4507751 -12.990717 -0.32895768 18.253777 -17.253065 24.819496 14.502405 2.1672378 5.152932 15.579545 3.2675402 -22.218458 13.245493 17.477882 3.2563431 -2.0845933 -3.98411 14.373533 12.075469 -3.792358 -6.4918604 2.3692844 12.221155 18.058966 -14.837341 -6.571202 10.597658 -13.108471 2.5604506 9.076938 -3.3553877 -21.830261 3.9391866 -2.725177 -4.807294 6.557362 4.2154603 9.217286 -16.557173 -10.864769 -0.84957254 -15.127003 -10.099732 3.0050228 -16.998924 26.79853 9.58633 -6.596444 -3.5366793 -8.150988 1.7176468 12.700113 -1.6885692 3.542354 -7.8557453 7.191259 11.552755 -13.535002 -7.517969 14.82571 -0.49614477 -6.309351 1.73511 14.305785 -3.744626 -10.966563 8.020434 -0.6635047 6.9244633 22.549145 2.149665 5.3451624 -13.036521 -9.779913 -4.7168984 7.061853 -1.5315261 1.4548755 -0.82244325 8.736987 -11.271536 5.255783 8.613328 2.3045382 10.778351 7.7959514 3.714033 12.632774 13.314339 3.800806 6.0572104 1.3049523 7.844845 12.033917 11.190383 -4.874589 2.4173844 -3.4778948 0.034985945 10.134553 -18.89081 -13.08707 -9.526606 -15.161325 -0.8406924 8.010609 -6.413155 -5.0406704 0.5843943 -2.2154028 12.061994 -4.372254 -6.5930715 4.411704 6.0529327 -0.1852991 2.8225355 1.7910442 0.9010924 2.584476 -11.082832 -10.032977 -0.47305763 -4.2434454 -7.3948126 6.8953753 1.2180372 -11.899132 3.052427 12.353081 8.556296 10.158811 -0.12624696 -7.993677 6.7044926 9.56604 -10.246893 4.153115 -9.825669 -6.551975 -6.763171 -14.398199 10.378597 -12.18078 0.20313409 -4.9094768 4.179569 8.512293 4.709375 2.039256 -3.757235 0.38931817 15.971298 23.554806 -13.282856 4.0645995 3.4565911 -6.8815536 -5.758811 -18.177784 -7.8252425 -10.086098 13.358637 8.798008 -7.3792896 2.7359607 -2.203027 9.623326 -6.953135 11.852511 0.005936628 18.428272 -11.866646 -1.760636 -15.247959 -3.0279868 -1.0522125 1.9061298 10.037067	Daclatasvir(2+) is an organic cation obtained by protonation of the imidazole groups of daclatasvir. It is a conjugate acid of a daclatasvir.
96800	0.80909634 8.623254 0.9243376 -5.2013597 0.74346447 -9.609484 -4.742128 4.3375435 -1.4504756 2.430059 8.869604 -7.079474 0.2458403 1.7234834 1.1717522 -1.4711474 -2.1152081 -0.5886174 -7.109947 4.9504623 -7.408438 -6.959523 -1.8689141 -5.906854 -4.0663977 -0.019384675 0.6821108 3.5106733 -2.332806 -4.7898684 -2.3871896 -3.8757093 1.7969731 2.9214575 1.2730863 6.6943073 -0.8792477 6.2026944 1.2019656 4.713825 -3.9122686 -2.1847374 -0.6928971 -0.64279294 -1.6887572 1.9086454 5.9233084 -1.3928865 -4.248054 2.8534257 7.696806 -0.41299844 2.5665379 4.557371 2.5782647 -2.010102 1.9571345 0.32895267 -5.4809494 0.056049027 1.7299823 -0.7460531 2.1130295 -0.039605442 -0.7920743 4.121989 5.0165315 3.5094428 -0.28368476 0.6029555 1.6443987 -1.6312065 -0.14579348 2.0209167 -3.3969333 -3.972402 -2.4044 3.3436823 7.771468 1.2650926 -2.3571584 -7.316869 -2.5576198 1.3508909 3.2589993 -5.23938 -1.4917704 2.734716 4.760518 2.4606216 -0.69010663 -2.235059 -0.9752506 2.4018798 -1.2414203 2.4880593 3.8237984 -3.4851935 -4.3716645 1.069094 -0.7399331 0.91839004 -4.1989884 -2.8665395 -2.7327654 -1.7983348 -0.92641497 -3.187829 4.02783 1.033162 -8.258366 -2.860175 -1.5636969 0.20362969 2.118027 -3.1802678 -4.27078 1.334484 1.6263062 5.538608 4.7620115 -0.45940334 -6.3144913 -7.27997 6.7168274 -3.3700855 6.7309523 7.0220585 -2.9527614 0.88141304 0.26240426 -3.3947752 -5.94332 4.2503996 2.7699225 3.143923 0.23737305 -8.131371 8.316949 1.5537438 1.9185032 -1.4252796 -0.36742517 5.1086764 10.08693 -4.9088254 -0.9502518 8.317059 -2.928709 0.3843336 5.016993 -2.6899498 -6.169834 -1.9020425 1.4834124 1.0265883 5.94188 1.7226593 1.3776895 -0.59632576 -5.3381357 0.13824907 -5.803434 -1.1993213 3.2149482 -4.0862823 8.669057 4.694748 -6.7630157 -4.623608 2.7145646 2.48061 5.540581 -4.669129 4.210205 -1.7852771 11.755082 5.5811024 -5.79991 -0.69552946 3.1745925 -1.6331606 -6.4813395 -0.36508697 1.4646295 2.9115787 -4.760499 3.3374367 1.3484138 0.47869736 6.524118 4.2398925 -0.65234864 -2.9650853 -8.428296 -0.37444675 3.1095908 -0.17953143 -1.1135837 -1.7693549 -4.787332 -5.7614284 4.058027 4.587247 0.23249461 -0.95169604 2.3114073 -1.2465359 4.487133 5.9563293 -2.7962582 5.1990385 -0.6027354 3.4218636 2.6153388 -1.6847886 -2.6912649 0.0036177263 0.2669559 -1.8007342 1.1666061 -2.3400156 -5.6403294 -0.8696113 -3.8105485 -1.2945968 9.465674 -4.0104766 0.98995745 -3.8418455 -0.021679416 7.5671835 0.3510627 -0.54216355 1.3782959 0.8715141 -2.9110854 2.5927224 1.1932036 1.475164 3.016997 -4.5651093 -3.4342904 0.579003 3.0033336 -2.359922 4.8077264 0.16110021 -5.5435805 3.9662719 1.5961268 7.143101 6.06997 -1.8319257 -6.6481085 -4.4391565 5.863401 -5.7081456 1.4226898 -6.04595 2.5572624 -4.5193453 0.7546573 2.7984984 -3.3868113 -1.0519338 1.1744342 3.0451639 4.573419 2.0517561 2.2630649 1.8322716 5.26907 7.3967276 11.348538 -2.474872 5.416905 0.24791008 2.5866344 -0.6227965 -7.5270114 -3.6895652 -2.9798577 3.3862638 6.690652 -2.3551755 1.8342472 -0.5937645 2.6547844 -0.9332574 8.428536 1.250554 4.676775 -5.4627056 5.1826463 -2.1072905 -0.7708431 -0.8987581 3.8828363 2.3597496	N-(2,4-dinitrophenyl)-L-serine is the L-stereoisomer of N-(2,4-dinitrophenyl)serine, an L-serine derivative having a 2,4-dinitrophenyl) substituent on nitrogen. It is a C-nitro compound and a L-serine derivative. It contains a hydroxymethyl group.
135398632	5.264872 14.6197 2.155196 -0.38776734 4.2207236 -17.64786 -1.1935235 11.249882 10.737911 4.9494863 8.9843025 -10.041408 -5.2829185 11.915267 2.9014215 -6.194637 1.7937742 -1.0701194 -21.32446 8.295248 -12.525937 -11.712555 -14.112785 -4.429594 -11.709387 2.1157115 -2.663072 7.7432327 -2.265077 -8.41521 -0.78639126 -0.1734943 3.2198834 6.8950715 15.159625 2.7268507 2.024144 8.559497 0.5918749 -3.4024773 -8.175018 2.6940737 -3.349473 -6.1256714 -8.508905 2.701503 5.4830847 0.51012444 -0.6511916 1.3525841 15.059965 -4.9170103 7.842741 6.351291 11.584569 -5.2471523 -1.7598624 -4.339199 -10.230322 -5.799523 3.4584203 -3.9373581 4.2272987 4.7308 -2.878054 1.1471677 3.5635421 3.0872326 3.678524 -1.6768881 2.0343065 3.7457974 -12.855134 1.7909298 -1.3138531 0.10695568 -13.168024 8.20468 3.958243 3.5519965 -3.0740921 -9.80128 -0.5031871 1.933661 -2.3801003 0.02793108 11.930031 6.3332195 7.5567 -5.9720345 -3.1929572 -1.7663296 2.865212 -1.6479406 -7.7081304 1.2614094 10.716792 -1.4562199 3.888761 -0.33964542 6.0561943 3.5069778 -11.236559 -0.33634454 1.6618853 -3.001738 4.414017 -2.1082072 4.927621 10.874705 -10.840892 -2.6631353 -2.5955489 -1.8733529 16.324522 0.1588792 -0.71558356 -3.0809221 12.179825 6.421677 14.041849 -1.9733907 -21.912518 -0.5449536 8.18139 -13.959399 19.208067 9.34063 -0.97221965 12.298108 4.9494514 2.3541057 -13.104296 10.607602 20.143261 3.1051888 11.555817 -0.69817024 14.71077 11.922593 2.0107963 -4.434855 1.1451323 9.219091 17.528301 -6.827843 -1.5809059 19.005186 -12.891047 1.0586118 11.231278 4.098817 -20.152273 -3.205883 -0.9331858 4.23126 14.586512 11.629338 10.616932 -6.0832553 -5.5057235 1.9679875 -16.359552 -4.4374876 5.1957016 -11.1467705 20.034397 5.3227863 -10.225827 -2.113065 6.144537 5.2791786 9.653602 -7.891509 0.028530441 -3.9580579 11.952373 3.8177357 10.1398 2.3041058 -5.086734 1.5769823 -3.4018202 -5.2053313 5.247393 -4.689535 1.121673 -2.7793665 2.1885738 -5.051344 9.979822 7.2977204 1.45496 0.05958938 -7.98075 3.1998477 1.5443032 -5.4613924 -5.9286494 -1.3001639 -5.1834993 -7.522301 7.9589863 12.271494 6.341957 5.750435 0.58308053 -3.4653056 9.368832 9.797233 1.9261613 1.7796907 -2.769223 6.396966 -2.848204 5.7724247 2.7835627 5.8662305 6.750467 -1.6523072 -3.8703735 -13.51212 -4.9919763 2.9011586 -6.772883 -11.118957 -2.3172107 -6.213765 2.7166724 -4.4554157 -2.6915781 7.8669233 0.5856371 -0.37106103 -1.5401621 -1.3551465 11.845981 -4.1635485 -0.7612553 -3.5881183 3.7773774 -5.9575906 -3.8456774 -4.6726837 8.897507 -0.73556566 2.2775607 -2.3260396 1.5603777 -2.1718655 6.2288423 3.8047252 3.926112 1.8418753 1.7148008 8.716878 -1.3723394 -13.913438 -3.888621 -1.972023 -2.0309014 -2.8800673 -0.5581177 0.9497011 2.8536322 -3.5917275 0.67461336 1.8498691 2.7522354 -1.4409373 1.1806715 6.679621 7.8342257 -4.7262588 14.895381 5.8044424 4.790711 -10.747455 0.89308804 3.843835 5.7249923 -9.042614 -6.407464 -0.70744103 6.5633507 -9.438774 -1.014932 -7.041185 3.0715446 -3.637948 5.534713 -0.55826265 9.697107 -5.924647 3.2957146 -6.898528 -6.2398133 3.7044253 1.9446646 5.5523396	GTP(4-) is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of GTP; major species present at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GTP(3-).
92136198	-1.231488 4.0609884 -0.99115676 -4.764597 0.9958135 -7.919474 -4.2431297 3.9850597 -4.8192034 2.0677598 4.2767444 -5.0909634 1.2362864 0.67913014 1.0637563 -3.2834897 0.20938115 0.14220265 -7.378913 3.8800085 -6.473458 -3.4325902 -0.09041621 -5.8185644 1.1133142 0.45667168 0.3104991 4.5846667 -2.788051 -6.2419615 -1.8130227 -3.5421367 2.1485767 3.374975 -0.29682285 3.931277 1.322197 3.5016701 0.61753607 4.8698797 -3.5125852 2.1043563 1.3353958 -2.4064524 -3.9882429 -0.8032757 5.061938 -2.1107392 -3.0443192 3.0325735 6.5769186 1.4151962 2.3765945 2.806663 -0.42672727 -1.2104912 -0.41891062 -2.9214761 -3.7726066 -0.41200483 0.032764822 -0.59195554 1.8482175 1.1483095 -3.251226 3.1943376 1.293906 0.7710087 -1.124726 1.6384006 1.2422522 4.0553365 -3.8579733 0.49204606 -4.122018 -0.07559376 -3.2977157 2.1232483 3.0512605 6.499723 -1.2471516 -4.2559233 -0.69079477 0.88982904 0.60017794 -2.186741 0.31213206 0.6632451 4.1254463 -0.4675954 -2.0585704 -3.6777492 -2.4768307 3.2704964 0.04008642 1.8726742 0.5638945 -0.8825569 -6.2424994 0.6119142 -1.3392256 -1.5715213 -3.0384226 -3.0018256 0.15968579 -1.4840018 -0.23329245 -4.689118 0.92256624 1.711395 -4.057138 -3.8773508 -4.9542475 -0.49061015 4.684795 -2.4097192 4.4653063 1.5163782 1.1576109 4.9360228 1.7503662 -2.743438 -4.5967073 -1.9108039 6.1758585 -4.9660525 4.625042 7.3120875 0.05870471 0.12758596 6.390566 0.5961806 -5.6403217 1.8401546 5.018464 1.5588565 -3.52521 -4.850604 3.7507129 2.5701864 -0.9353534 -1.1923897 0.24884254 4.331558 9.2819805 -5.9927115 -1.2919999 2.6029317 -4.852538 1.2619512 7.6240807 -3.8538864 -8.675954 1.2861562 -1.4536568 0.22851914 3.798765 0.30768377 1.4572723 -5.7084312 -3.0313032 -1.0196525 -3.410079 -3.6898005 4.3299766 -5.37312 8.616679 3.116849 -3.0384378 -2.3865294 -1.6003333 -0.6755909 4.569518 -0.15991068 3.4541655 -3.4100325 6.2514334 1.3942769 -6.121464 -3.9952426 8.376499 -1.0382508 -5.003272 0.44608176 4.222056 1.8533726 -6.482521 1.9438269 -0.8155356 2.1857808 8.4020405 0.23183468 0.25611168 -2.7301183 -5.8388896 -0.9817318 3.4058409 1.520457 -0.63761103 -3.0019035 -1.9727085 -8.472501 2.2211878 2.9562066 -0.06489798 0.9036639 2.6543112 -0.42227858 6.207865 3.9210482 -0.32593054 5.2013903 0.7001104 1.6650279 4.5659833 1.192952 -4.524611 1.3371699 0.3947572 -0.9871724 2.1335535 -3.6282263 -6.546921 -1.2250222 -7.5132422 1.5582474 3.4693153 -0.86837137 -1.8450303 -0.6577291 0.6298587 8.13628 -1.0993185 -3.5385911 -0.88918185 0.85596865 0.27705732 -0.15544671 1.9514639 -1.3564626 2.4622471 -2.4259212 -2.3861678 -1.1417266 0.16360062 -2.7040343 1.9532461 0.3145801 -5.0137076 2.3661819 4.0483685 5.8208942 2.4482276 -0.09027569 -5.056741 1.3661721 5.6111636 -3.3604784 1.6821299 -4.6686106 -0.3538752 -3.9723446 -2.3428295 2.486068 -3.3753753 0.40729785 -0.76179254 2.1382704 2.8690274 1.673731 0.14509642 -0.42554826 3.782841 7.473422 8.300307 -3.8712153 2.3924205 3.7905316 -0.57920325 -0.74100125 -6.8795176 -5.519117 -2.7843843 5.024607 4.493034 -2.08716 4.2410765 -0.87660927 3.8262494 -2.4069796 5.9778695 0.3909503 5.173184 -2.9636784 0.59434116 -5.0984406 0.9010282 0.8473506 2.612269 3.6754003	N-(alpha-L-aspartyl)-2-naphthylamine(1-) is a beta-amino-acid anion obtained by deprotonation of the side-chain carboxy group of N-(alpha-L-aspartyl)-2-naphthylamine. It is a conjugate base of a N-(alpha-L-aspartyl)-2-naphthylamine.
643757	-0.5337283 1.5067196 -0.33899203 -1.6248293 -2.5629945 -5.2588115 -0.064703256 1.6009219 -1.4121203 2.0609574 1.3834324 -3.133226 1.3138113 -1.7255619 0.3287956 -1.3082546 2.3991756 -0.5067469 -4.623034 2.603003 -1.0298612 -4.0929737 -0.448123 -6.16935 -1.5840764 0.7578082 2.053775 4.637055 -2.2082133 -4.172953 -2.2649214 -1.1431209 1.6752237 3.7191298 2.049275 4.044912 -0.5109246 4.0600667 1.7983336 4.909016 -2.5268242 1.8025591 -0.0426311 -0.6535255 -3.2271442 1.6244634 -0.029873148 0.039476603 -1.5973414 1.3958551 3.1533155 0.91140133 0.5977676 3.4193866 1.7451369 1.1071717 -0.21908966 0.6338997 1.025148 -1.8789625 0.8185547 -2.6371174 0.67633975 3.153349 -3.5598874 1.9215147 1.8666288 1.3666577 2.289401 -0.5457743 3.6145744 3.4488337 -4.1872916 -0.3735206 -1.873607 -2.497311 -4.350257 1.1863875 1.3836884 2.5171611 -2.3116143 -3.5104198 -1.4028167 2.9005888 2.5060565 -2.71305 -4.017691 1.6544573 1.2497209 -0.10232814 -0.4595083 0.20663077 1.7765951 3.5596356 -0.9577161 -0.100155 1.126442 -3.3936787 -2.3475232 -0.801933 2.1991932 -1.5060601 -3.1055455 -3.0304868 -1.658086 -0.12143272 -2.8069892 0.029043596 0.22989777 2.658329 0.070974275 -0.34115082 -3.9854987 -1.7808553 0.093972564 -1.0550302 0.57474804 4.0869517 0.67050093 3.5479805 1.2986093 -0.40055126 -0.3600413 -2.214361 0.5237988 -2.744609 4.501364 3.8091183 -2.4500136 1.1738626 1.6705645 -0.064881235 -4.5256486 2.706374 3.8748388 1.0137565 -0.6376013 -0.23637341 8.091895 1.7534258 -0.859574 0.2416174 -0.9617967 3.4783907 4.623805 -7.0214024 -2.9784474 2.4596133 -0.47851253 1.1736462 -0.26115987 -1.3315798 -3.0724962 0.87406313 1.5132599 1.1853602 4.3864613 2.297502 4.963732 -1.7091905 -6.4091687 1.1998978 0.56813663 -2.0857284 0.05348009 -2.8849833 6.1474185 4.1602774 -3.3383877 0.549022 0.020670652 2.5041192 2.5989735 1.352807 -0.53102493 0.17257366 5.7688346 3.4656258 -2.103788 -2.504039 2.8294127 -3.1551218 -5.543322 0.800869 2.2845645 1.5016954 -4.4966936 -0.11674205 0.38871688 0.62109053 4.5832615 3.1386096 3.1428773 -0.90422887 -0.99039114 1.5011796 5.424419 0.9324132 1.4714935 -1.0198137 -4.373263 0.62341 0.45580572 3.4546847 -1.8456726 -2.0110598 3.3007445 -0.28097573 2.2581937 1.755883 0.45568597 1.4619025 1.4381 -2.2354553 5.6716714 -0.8906863 -3.3648295 -3.068233 4.244707 0.17689185 -0.51321244 4.36528 -4.573595 3.5456586 -4.6090236 1.786897 -1.4875116 4.592613 -1.5032723 1.1543856 1.3990626 2.3223555 -3.3027623 -1.3368073 -0.24934775 -0.095900595 1.5301464 -1.1747656 -4.769319 -1.6122737 0.30017692 0.98602647 -1.8018041 0.5411589 0.5264186 -3.1700964 -0.28546828 -0.091720186 -3.3190703 -0.7006102 4.71881 0.7037463 -2.0212905 0.8958497 -0.7043819 -0.84353155 3.8537893 -1.6076571 -0.027084142 -2.179045 -0.1508372 -5.2550855 -0.4013578 -1.4474221 -1.4070792 1.0593091 3.4854167 -0.55919844 1.3977125 -2.7783515 -1.8426661 1.3095579 3.7426577 4.029896 1.2614684 1.7138324 -2.6635852 -1.0730286 -2.2802715 -0.80494314 -3.9573102 2.315517 1.8210771 -1.6569567 -0.015000269 -1.1258404 1.2498567 -0.0753668 1.5732205 0.28159064 5.7434535 -2.308779 1.4663272 -1.3886116 -0.64496726 -3.153234 1.3315893 -0.19443241 5.1433053 3.074954	Cis-aconitic acid is the cis-isomer of aconitic acid. It has a role as a fundamental metabolite. It is a conjugate acid of a cis-aconitate(3-).
19601290	0.20890173 -0.16376546 -0.07585353 -0.060924895 -0.4728979 -0.18428737 0.13477409 0.3721212 0.23650782 0.81878936 0.7606268 -0.6215236 0.13581292 0.26075062 0.52742904 -0.79282516 0.08582488 -0.30192035 -0.31536514 -0.19434579 -0.4834402 -0.19782859 -0.43003705 0.2536682 -0.12219109 -0.11815641 -0.06640345 0.37368625 -0.5434537 -0.15189222 -0.33752444 -0.13488942 -0.015782554 0.09368071 0.37858704 0.12337938 -0.2199786 0.037541352 -0.20787196 0.24817398 0.13212088 -0.4908079 -0.060685262 -0.08161867 0.023584783 0.51676303 0.63625675 -0.41649354 -0.6805538 -0.01618571 0.6917517 -0.32121876 0.788286 0.73549575 0.36009288 0.37360162 -0.29209334 0.16251902 -0.40417695 -0.11732669 1.0235988 -0.42051834 -0.2764022 -0.094447866 -0.37394005 0.23136786 0.30335054 0.38202184 -0.0022599772 0.09164454 0.49635682 -0.34031054 -0.8516588 -0.26615566 -0.27552 -0.3172849 -0.1580793 -0.08763385 0.7428628 0.35734203 0.13067271 -0.10426788 -0.5510071 0.3231582 -0.20301314 -0.13893428 -0.12393302 0.2580439 0.2648317 0.4441503 -0.0062619154 -0.062349282 -0.10690018 0.020225978 -0.3752394 0.43974823 0.8459153 -0.20608783 -0.13843735 0.167509 0.07647777 -0.21876988 -0.8173235 0.058501832 -0.09369526 -0.18298823 -0.049946737 0.11586703 0.45438486 -0.092117354 -0.85219795 0.49708617 0.21978167 0.08569333 0.06018269 0.31399634 -0.29033256 -0.7036493 0.13826302 0.8614266 0.8310928 -0.25014025 -0.07299684 -0.1998012 0.15274528 -0.2145301 0.46515286 -0.1703013 0.0046824366 0.471366 0.1893775 -0.23501918 -0.10643961 -0.02095422 0.25427392 -0.29865277 0.7852826 -0.085972495 0.5734525 0.3304361 -0.6177829 -0.1619826 -0.12581582 0.17925826 0.20589632 -0.22109978 -0.21411808 0.18673165 -0.08546914 -0.18880698 -0.23342365 -0.39979088 -0.79851913 -0.11712044 0.50124747 -0.19707847 0.29997373 0.16819459 0.05011625 0.30230522 0.07787441 0.16692969 -0.5488712 0.11194124 0.25723875 -0.19073582 -0.019628944 0.26544815 -0.2825689 -0.36019346 0.34438267 0.29428712 -0.1742683 -0.009884611 -0.16898687 0.05408457 0.40413204 0.6346117 0.2944667 -0.16502826 -0.20176376 0.4879249 0.0695841 -0.40008137 -0.14865775 -0.009467773 -0.31890643 0.48869017 0.4367925 -0.035657454 0.20878896 0.9527595 0.21946308 0.25608182 -0.39396566 0.19080994 0.66157484 -0.20545422 0.041696206 0.14456747 -0.36159307 -0.52572787 0.7496974 0.9169767 -0.31378964 -0.0010237098 0.27362928 -0.04796301 0.45234233 0.61840546 -0.51798874 0.36553198 -0.26544908 0.031939976 0.2508704 -0.29734665 0.13011044 0.11490834 0.1666653 0.043480482 -0.11845332 -0.32483122 -0.40145755 0.13837063 -0.036573626 -0.33321306 0.3239776 -0.26954496 0.4830553 0.15431155 -0.0253615 0.40996704 0.1504205 0.29176354 0.33436674 -0.12898873 0.16240929 -0.29530433 0.24473917 -0.31985426 0.16729763 -0.16907358 -0.22935516 -0.17388062 -0.28002802 0.1963993 0.5157138 0.14216027 -0.28042752 0.01990277 -0.14231855 0.23026216 0.43176645 0.4081514 -0.086874336 0.0014503011 0.06898124 -0.21110514 0.276826 0.023157362 0.27769846 -0.16968189 0.09084093 0.26035753 -0.1015081 0.0069549587 0.21616387 0.36244088 0.35856292 0.32236007 0.32415906 -0.054353718 0.29270387 0.7570267 0.40308478 -0.118436135 0.6477941 0.30053732 0.22102387 -0.1902533 -0.29537594 0.01263684 -0.76834965 -0.1092445 0.89155734 -0.7385633 -0.3797052 0.092005834 0.45979083 0.4516382 1.0074067 -0.04123964 0.24578507 -0.39318407 -0.14408289 -0.19023877 -0.36431134 0.28444147 0.9126909 -0.2743121	Chalcopyrite is a sulfide mineral with formula CuFeS2. Chalcopyrite is the most important copper ore It is a sulfide mineral, a member of iron(2+) sulfides and a copper sulfide.
6950182	0.71870273 1.0224338 1.3962349 -2.6890574 -2.5427186 -3.8106663 -1.4341584 -0.061685845 -2.4983044 1.1038417 3.7682471 -4.088718 0.4571835 -0.42654717 -1.6294489 -1.5383708 -2.6673012 -0.45914188 -2.1101527 0.70188487 -4.717361 -2.5668542 -1.6832588 -2.7449896 -1.4015727 1.6934009 0.8768118 2.144565 -0.51151043 -2.1267936 0.2091744 -4.5423527 -1.9034888 2.2674367 3.0090182 0.8520398 -1.0854322 1.4431208 0.36377418 3.4621844 -1.3689 -2.8936195 -1.1180512 -0.9587956 -1.867358 0.06516627 0.4205916 0.5409454 -1.0687051 2.920651 4.0584483 0.22441581 1.0107582 2.0354633 1.3015122 -0.22229472 2.0281813 -0.15550913 -1.8681287 -0.54830813 -0.46721408 -2.426515 1.0471026 3.1168766 -0.518902 0.8757236 2.3534977 0.60830003 0.5461492 -0.6857083 -0.39049128 2.1113262 -2.6840222 -1.9364719 -1.6614344 -0.21482489 -1.9077271 0.38400283 -0.46058875 2.4709225 -1.3927293 -0.68297297 -0.9085936 2.500856 1.4492908 -2.2600212 0.71241945 1.6175938 1.776543 1.2501289 -0.19940661 0.3705265 -1.1090962 -0.15483324 -1.8438615 3.0798 -0.09536268 1.5499058 -1.5006279 -0.38688308 1.279017 -0.3952404 -1.4349617 -1.1516597 -0.9944876 -1.1633112 -0.46110666 -0.21623847 -1.0312744 1.4123473 -0.9600218 -3.0934668 -2.7490582 0.38747963 2.0188954 0.11328372 1.098891 1.3418854 2.405946 1.193839 2.6192675 -0.25134814 -1.88759 -0.08797139 0.7677398 -2.5737224 3.5256696 3.9732985 0.39815223 -0.6737547 3.9375172 -0.48186442 -2.7774074 1.3699764 1.1270187 0.19121085 0.7242611 -0.04533814 4.3558893 -1.1834315 -1.3009593 -0.9334206 -0.22805756 2.5965457 2.7145517 -3.1421285 0.8179436 1.2022655 0.08705896 0.42266724 -1.5703939 0.8573303 -4.4708815 -0.32671323 1.4449412 -0.87745076 2.005055 1.4093384 1.6829313 -0.34110874 -2.5829644 1.3354911 -0.28854883 -3.4255657 0.8316238 -2.504506 2.3649445 1.6676762 -2.7407808 1.4681338 -0.70334125 3.7454214 -0.37059128 0.46292114 -0.7423237 -1.2610692 3.2231789 3.1706526 -1.8582517 -5.6103983 2.5756288 0.88245773 -1.6904932 0.9715637 1.5754143 -1.0563203 -2.2099915 1.5395759 1.8832811 3.2816296 2.0385356 4.253648 -0.23179199 -1.1465495 -1.3023142 0.0013664961 1.0953846 1.2299112 0.7444738 -0.14300102 -1.2813835 0.6481275 1.3129464 2.1318762 -0.58817303 -0.6271711 1.6499833 0.46977425 1.40256 1.5195487 -0.033144474 -1.3465617 0.1927958 0.3923794 0.9110762 1.0752336 -2.2036185 -0.7783595 0.8033669 0.2361484 0.14932245 0.32087287 -1.2531265 0.94515103 -4.7025256 -0.0112580955 -0.72490287 -0.04125364 -2.9036865 2.4029377 0.18388957 2.2931778 -1.6820174 -1.5808681 3.6561594 -0.6438029 2.160299 -0.92062473 -0.07526991 0.6219186 0.5559573 1.2545112 0.8309317 -0.9023521 1.0262592 -1.3331196 -1.3646717 0.66874075 -2.9465487 0.5830681 2.1766658 1.3233236 -0.4156242 1.8333393 -0.31981117 -0.41443294 1.1413045 -1.4787606 1.0748147 0.24855629 1.3883754 -0.53831565 0.0066093802 -0.56079054 0.88363594 2.0231824 1.3230015 0.2811395 3.7175596 -0.5431139 -0.12900665 -1.2270968 0.5929421 1.1698611 3.0162075 -0.96556145 1.8711742 0.2968036 -0.8628132 -1.7328881 -1.4245895 0.37000874 -2.1089456 1.2753198 3.731575 0.8411152 -0.56302273 0.45529473 1.3760382 -0.041535117 4.892476 1.2373013 1.8598963 -4.018842 -1.3761445 -3.3270273 -1.8808188 -0.04803437 1.5329669 1.0166204	L-alloisoleucine zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of L-alloisoleucine; major species at pH 7.3. It is an enantiomer of a D-alloisoleucine zwitterion. It is a tautomer of a L-alloisoleucine.
86290218	5.053405 6.6034884 -4.756722 -3.5006306 -5.7368317 -7.4082046 -6.293713 -0.38795912 -1.271249 9.8159485 8.831909 -10.310503 -0.016537752 12.935492 1.992253 -0.15337515 8.471833 -2.1102436 -10.651168 6.700798 -10.1502285 -8.324715 -9.859985 -2.547636 -10.648963 2.9773083 0.61127526 18.833925 -1.694027 -6.631872 0.53414625 1.3725854 -2.68566 6.9006276 12.744366 3.1733873 -2.1241786 3.9606166 -6.0488544 2.4852643 -4.0394998 -0.71653837 9.66587 -2.0016992 -3.095401 -3.9151673 4.2649946 -3.0651045 -2.9532208 5.9503326 6.9734955 -2.7831936 5.272834 -0.6372132 2.8867488 5.074184 1.1932667 4.696581 -1.4035362 -0.42706794 4.388737 -8.781712 -2.918282 10.400747 -3.0761466 0.60930425 4.31554 5.765113 3.5271304 -5.162551 -3.79488 2.9152012 -5.9742613 -0.740908 4.30374 -5.6591215 -2.8359094 11.124146 5.2424498 6.5220137 -4.554505 -1.7446218 -0.50228053 9.454844 2.9687736 -8.779324 5.2388663 -4.2723327 17.10187 -6.617013 4.097113 -1.8676046 -2.524629 1.4511764 -3.9686074 7.457982 -2.4097738 1.0333773 -4.3271604 -0.03914006 0.6232899 -9.233757 -9.908835 -0.69244134 3.6806607 4.0319653 -8.360522 -7.4498267 -5.919723 8.92485 -11.439756 1.1423471 1.378648 -0.18040065 5.7020583 -4.7546234 -1.8695923 0.08656953 6.131649 9.547489 5.0033712 4.137147 -4.381196 -2.6329355 7.3091702 -12.895846 11.71054 7.644907 -5.1134086 8.317967 8.488054 0.7448353 -9.718256 0.26668656 7.014526 1.5513189 6.1639647 4.8190284 10.350341 6.0145774 -7.0919247 1.3730639 0.5522909 7.438836 0.16834861 -7.2833776 -6.0380564 4.9396687 -4.573038 -1.3652157 -4.6544557 -4.8802423 -8.737938 3.3480048 5.0493464 -3.7195482 5.1302314 4.5362744 5.9696836 -2.5547237 -5.5854664 4.715259 -6.898536 -6.5533767 -9.7715 -2.9188828 6.4595227 1.7862378 -4.4353585 -2.5353942 -2.5122316 5.5650005 0.22321357 2.264777 -3.3902555 -5.165043 1.1535779 8.8243685 -5.2901607 -1.4276423 -0.7153623 7.764608 -8.22961 -1.1729671 6.87818 1.7591059 -3.0525005 1.9463679 4.2214212 5.5972924 8.224369 9.103 6.3594728 -8.234792 1.4900072 1.266113 7.753827 1.1253926 2.7095706 2.9261487 2.5806906 -0.53364897 7.080864 7.1958914 5.7717357 6.3928227 3.5677018 -1.1743839 3.3707616 5.176577 -1.1259321 -1.580061 -3.7203138 -6.79849 1.8763286 1.2676189 1.206736 -4.3016853 -0.8481372 0.5653029 4.342902 -5.747521 -5.170948 0.7658158 -1.7750728 -5.540804 -3.0680778 0.6797807 -2.3691192 6.728335 -0.49823394 -0.53371954 4.733778 -3.2771277 4.9574513 2.3939836 4.4201684 -0.6838775 0.4974787 -8.799466 -8.016909 -2.0405746 -2.959191 1.8970112 -5.7874675 -0.18939081 -0.79308784 4.624753 -3.5660596 -3.617981 4.2259955 0.97958624 -0.7627619 4.2816916 -1.6363915 5.890865 6.765471 -2.3886294 1.7240877 3.3027983 -6.0771704 1.6249732 -5.6859775 0.6618294 -5.5486655 -2.5960443 2.9293218 -2.736026 5.693738 -1.0191152 -2.6008751 -3.408484 -5.3065624 7.3039994 8.581722 -1.6229522 -0.18198474 -0.5413131 -0.30554256 -9.271659 -12.46963 -3.1964352 -0.61219525 3.2763925 3.375305 -6.534564 -11.983385 -1.2612971 9.708868 5.069548 2.0919714 0.5413521 11.545166 -1.4752003 -4.3421926 -10.728593 1.6885538 -2.4868193 0.24768656 4.5208907	3-ketocholest-4-en-26-al is a 26-oxo steroid resulting from the oxidation of 3-oxocholest-4-en-26-ol to the corresponding aldehyde. It is a 26-oxo steroid, a cholestanoid, a steroid aldehyde and a 3-oxo-Delta(4) steroid. It derives from a cholest-4-en-3-one.
9966051	2.356467 6.9658704 -3.9021668 -3.5707476 0.1403774 -2.5214653 -9.131609 2.659183 -4.972075 2.1475878 6.1283717 -7.0767946 0.8128952 10.1940155 1.9902723 -0.0054467916 4.9188347 1.1549263 -6.63146 4.6533065 -4.514609 0.7606046 -2.18167 -6.983252 0.6309179 0.29258627 -0.6267649 8.090204 -3.8071659 -3.967248 -0.45907608 0.7307436 3.291803 5.2929773 -0.09101731 3.3964489 1.4909768 1.9350554 -0.73249394 -1.2457283 -2.7684882 1.4377013 4.713262 -2.5963166 -1.3087577 -1.0181854 7.5717845 -5.6140842 0.18606092 1.294783 4.644998 -1.9874619 1.9202437 0.97427106 -3.1759834 -0.26502064 -2.074864 -3.8358672 -5.652544 -0.062466413 0.30436492 0.07304849 -1.4381518 2.9552495 -2.1538 1.5288398 -3.3621688 3.1114368 -2.6857648 1.352348 0.74492204 2.9810374 -1.1819974 -2.729041 -0.44413713 -1.7700741 -2.049024 6.056513 8.6306925 6.491098 1.3622591 -3.7549787 2.2232068 2.742443 -0.38215858 -3.1515334 1.5832623 -2.1236563 8.93116 -4.6500807 -2.5892732 -4.8811026 -1.3369566 1.5705726 -1.5022928 4.5433264 -2.615611 -0.25701213 -6.7793555 1.8794954 -2.6964622 -7.217349 -5.3066072 -1.0205408 4.449938 0.60464025 -0.21628058 -5.139728 0.14443746 3.9536705 -2.1613593 -2.9306893 -2.9288337 -2.6207364 6.8632946 -5.634975 2.6532688 0.99357754 1.4321417 5.306534 -0.05552484 -1.1197896 -5.3545594 -1.8996679 7.8933754 -7.4703293 7.743307 3.7694714 1.6719711 3.2039027 4.5569377 0.3783465 -9.853102 4.0581098 6.40864 3.1797276 0.18481462 -2.1515996 1.0884973 6.4385858 -2.2266426 -0.90277374 0.7405905 4.260246 8.374263 -4.023981 -3.2055774 4.675459 -5.3104687 2.3765638 5.581705 -4.0863457 -9.276126 -0.15149108 -2.7468438 -1.9296484 1.777633 1.1698345 0.85881937 -6.9648814 -1.5040867 -1.7794049 -9.295494 -2.5868058 2.471947 -4.4424353 9.066571 5.0830092 -1.6985776 -3.2570565 -2.981665 -2.8415837 6.542464 -1.8722388 3.8805556 -2.7322924 2.5736356 2.5609179 -4.3177094 2.3879805 7.3174753 1.4364727 -3.4984782 -1.6260426 4.643224 -0.46147522 -5.8093996 2.8807702 -2.5003464 1.4846046 8.603035 -1.47857 0.58539087 -3.9974344 -6.6201334 -2.1863027 -1.055745 -2.7031522 -0.10541296 -0.7130124 3.6894505 -7.5049777 0.8082168 1.2379426 0.6173105 3.7486367 1.3421838 -4.0187173 4.645716 4.6544857 0.053822443 6.862141 1.7123241 4.458951 5.9523706 1.0842257 -0.3935055 0.9449463 -3.401129 -2.2582772 5.2436795 -8.728135 -6.9829364 -5.848345 -7.4106545 -1.5707463 6.8542495 -5.567259 0.9253519 -3.568189 1.5623143 8.540535 3.0527472 -3.748034 -1.2375307 1.5457683 -3.05783 2.1972291 2.717227 -0.8657756 1.7762718 -7.735168 -5.3729672 1.1045755 -4.943639 -3.4026992 5.2127657 1.9242347 -5.4287033 2.950252 3.0324342 7.6670775 6.6335797 -2.303062 -5.5444717 1.1884978 5.009577 -4.704882 0.69884443 -8.4338665 -2.5922892 -1.4213129 -7.639245 4.637134 -8.613162 -1.1692691 -2.2720835 -0.27532417 1.2456528 6.074456 1.4357184 -1.1853244 0.6797495 7.15792 9.892134 -8.252366 1.903592 3.9857314 -2.833653 -2.5082226 -8.513952 -6.9033957 -6.124785 6.633679 2.69698 -3.5261433 2.934812 -0.1352498 3.898539 -1.1541681 1.0735065 0.09987083 7.771291 -3.9051585 1.6284332 -5.3596587 1.4509985 1.4156679 -1.2741836 2.3288028	Vortioxetine is an N-arylpiperazine in which the aryl group is specified as 2-[(2,4-dimethylphenyl)sulfanyl]phenyl. Used (as its hydrobromide salt) for treatment of major depressive disorder. It has a role as an antidepressant, an anxiolytic drug, a serotonergic agonist and a serotonergic antagonist. It is a N-arylpiperazine and an aryl sulfide. It is a conjugate base of a vortioxetine(1+).
40520294	-0.3766139 6.0121975 -1.3132545 -2.4852161 1.4397086 -7.368532 -1.1549911 4.163962 -1.7450733 1.5362602 4.810587 -6.2364635 0.46286532 4.102996 0.5374274 -1.3767344 0.14920235 0.26150012 -9.195794 5.648783 -5.901268 -4.3484907 -3.6651247 -4.826508 -2.1240504 0.82558334 -0.5767608 3.7976947 -2.9879165 -3.2599988 -0.7038187 -0.18045397 3.255654 2.5247562 1.8324964 3.3461168 0.87203467 3.3746908 0.5189516 1.6895945 -3.236613 2.3397636 -0.7872715 -3.2028174 -4.916004 -0.7267901 3.7814128 -1.1370853 -2.058672 2.1517878 5.492435 0.8265367 1.0198213 2.7924995 2.4102764 -1.2306123 -1.2359768 -2.1943283 -3.3391845 -2.181277 -1.4823118 -2.2246988 2.5296485 4.864819 -2.2222753 3.3217466 0.16376479 0.05601716 0.50339663 2.411043 0.4836446 3.236915 -4.0385785 2.1258538 -1.2922806 -0.17348096 -3.8710456 3.348407 1.6289626 4.411586 -0.7057522 -3.2137766 0.04301171 -0.05296272 -0.49968863 -1.7701033 2.5393038 1.1949815 4.962485 -1.399842 -1.223486 -3.0763762 0.058928993 0.85761476 -0.44676754 0.65895355 3.2405703 -1.5295144 -2.8374648 0.28932485 2.167109 1.3744849 -4.690992 -2.85111 0.57335055 -1.0494266 0.8193817 -1.8397356 1.375668 2.8591526 -3.136685 -4.0561414 -3.3929076 -0.5956419 3.376159 -1.8451769 3.0577712 0.78467345 2.110832 3.1581614 1.388064 0.22282645 -8.123288 -0.31135857 3.8998258 -4.0801005 5.3302317 6.5283976 -0.5279145 0.89391917 5.2725625 2.2142274 -5.068218 3.0450027 6.567014 1.1265275 0.599484 -1.9962126 5.7665286 1.7824668 -0.49996313 0.91044444 0.3265813 3.7821836 9.369389 -6.9288163 -1.789121 4.468218 -4.9236364 2.8846023 6.9853883 -2.1482267 -8.398349 0.32787555 -1.4202931 2.9303288 5.921668 3.7658741 3.488926 -3.6321673 -2.790752 0.39774755 -4.1595774 -2.8184407 3.0870001 -4.4895463 10.10721 2.4256647 -3.0613492 -1.8423537 0.92721164 2.5610604 4.701976 -1.4175788 0.3761715 -2.62628 8.697687 0.9593003 -3.5767734 -2.5869174 3.7493844 -1.5259893 -5.3643913 -0.9893903 5.1790433 2.2116342 -2.3715472 -0.56096685 0.5885755 -0.12795484 5.986537 2.3476212 2.2381332 -3.9303517 -3.2612145 1.2355788 2.0043836 0.90248907 -1.6099552 -2.28048 -4.10424 -5.333177 2.7085843 1.7712187 2.085056 1.2301797 0.6772639 0.2100682 5.4651155 4.237391 -0.038977534 3.2137575 0.27540177 1.1635936 2.5359228 1.8002385 -4.164393 3.0907495 4.160204 -1.5701792 -1.6841781 -3.9894392 -4.3817577 1.6415429 -5.9974985 -0.9544178 0.7069203 -0.19507128 -1.954819 -0.31277275 0.9579147 7.0742893 -1.5418689 -1.6859398 -2.0810964 -0.042485356 1.2751046 -1.0759251 -0.43458146 -0.7542384 0.7074858 -1.5459262 -0.4260201 -0.15893325 1.565386 -3.3747962 -0.54325926 -1.4817555 -2.0560503 0.8707009 1.8333565 3.3803375 0.77002585 0.71048874 -3.1710532 1.1113824 2.5697494 -5.6098585 0.53818184 -1.272161 -1.1912895 -3.182104 -2.0187168 0.9780033 -0.95539474 -1.0849103 2.2476044 -0.14082108 1.4559941 -0.391829 -0.026887946 0.7121407 2.0274646 1.862993 8.275006 -0.61396176 0.42524529 -0.7121928 -0.63128054 -0.4716619 -2.7801921 -6.3689613 -4.0249224 3.6051652 3.9860978 -3.859765 3.6355026 -0.4341964 3.435238 -1.0498165 3.9571276 -2.0316222 4.432055 -2.9088764 0.10565004 -3.3084846 -0.38713998 1.5302298 2.6674027 3.7272797	O(4)-phospho-D-tyrosine is a D-tyrosine derivative that is D-tyrosine phosphorylated at the phenolic hydroxy group. It is an O(4)-phosphotyrosine, a D-tyrosine derivative, a D-alpha-amino acid and an aromatic amino acid. It is an enantiomer of an O(4)-phospho-L-tyrosine.
92247	2.863591 3.0865502 2.6298523 -8.310965 3.548196 -3.7911448 -2.4973283 6.911864 -6.847447 4.0435185 5.661975 -10.356098 0.6164666 -4.1472006 -2.4370005 -4.705157 -3.2484932 6.858169 -9.211873 -1.9253907 -6.2879615 -3.5821378 0.50286424 -16.191277 -2.0265472 10.222052 0.0012542196 9.093997 -6.773535 -5.0792627 1.9490129 -5.4322686 -0.8478869 5.976716 7.466716 6.4255347 -7.5392995 17.548553 -3.4107196 8.309933 -3.0767143 -12.305124 -0.3253625 -1.6755153 -11.053416 -0.38832873 -3.62965 4.080088 0.13028578 8.025673 7.1381645 4.444649 6.4950533 6.1016912 4.6872425 -9.704742 2.1535435 -1.9799422 1.5884736 -3.5438242 -3.198596 -12.758896 0.8925519 14.629218 9.112578 -0.05788464 -2.5588331 -1.91045 2.6775644 -2.9601996 -1.2242879 -4.2943797 -3.9344838 7.881915 -2.032258 0.31804454 0.85822576 7.384242 0.8366747 0.13495183 -7.9443345 -1.9016991 0.7758964 7.7598143 2.45267 0.4038883 4.628957 3.0196083 14.193144 -7.0617213 3.497314 8.69453 7.1111064 -2.6085215 1.5233077 -2.2158499 1.1209075 -0.006141985 6.984095 10.634586 6.366869 6.6294627 -5.7196527 0.33827817 -10.715668 7.4392033 3.4539142 3.5620368 5.159588 10.692144 -5.434098 8.781126 -8.511866 -2.4296722 2.1599176 -2.0271688 -1.3706102 4.322249 6.9803286 11.870469 13.977659 5.738628 -9.608372 -0.41234437 3.820452 -16.479336 7.0419517 11.254425 2.178442 6.5551386 13.478967 -9.679974 -3.975456 4.589802 7.2979174 -2.843458 6.906088 3.8286717 15.002186 -1.6752559 -9.461764 2.4300752 0.8349503 5.2556043 12.687128 -16.722504 -7.258775 13.37205 -9.509609 2.2499957 4.776038 -0.43714058 -6.3742375 3.7001965 -7.6995234 5.273087 6.8890886 12.253764 17.070202 0.3692878 -10.384992 2.1019213 -7.5268354 -8.735078 9.490656 2.9738288 6.1663814 11.488608 -4.420904 9.152022 5.1574335 10.078548 -2.1821346 0.6169556 -3.321144 -0.9638802 15.374058 5.421229 -15.733697 -15.954162 0.639014 1.7799178 -5.002398 1.3292674 8.336773 5.50736 -1.4828488 0.4456579 6.552489 10.796952 2.222612 14.6481905 -4.9185505 0.5394818 -1.0147653 2.3940177 -0.22096235 8.499347 6.9111695 2.4123755 -8.34109 -1.5887166 4.257739 4.3813715 2.294779 -10.663303 0.62625116 0.12794247 -0.87487465 0.27156302 -5.5551524 -1.2655905 6.8431916 -11.80516 -0.19255805 -1.9827855 -9.251193 -1.3063 9.937667 -5.3311725 -4.5775995 6.3521485 -5.889523 5.403598 -21.444048 2.332613 -6.0308943 -0.35362387 -7.593173 9.215849 -1.0753262 1.8060744 -6.801551 -4.4043794 -0.26330405 0.48411927 13.176413 1.3694273 -4.5139756 2.7943668 -1.6167275 -5.282949 4.3926473 -2.8667576 4.107671 5.5454483 4.1466036 -3.645397 -4.8291883 9.041062 6.626527 -2.1459377 -1.4201386 2.782344 2.0258706 -4.010394 6.1649833 -9.80577 -9.4258 -5.558442 0.82828027 -6.658292 -0.72373605 -5.283171 7.093413 -0.77754235 1.1139812 -9.318381 9.191146 -2.938854 -6.985948 -5.330681 1.1804999 2.608943 0.03273402 13.495086 -5.2711143 -5.697507 9.436485 -5.7841024 -6.3152933 -2.5930471 -4.0970206 -4.123097 10.324704 4.4107027 2.0392356 -0.07894032 7.4883704 7.696331 8.875336 3.3257644 6.2799287 0.90025055 4.589169 -8.849671 7.7238035 -0.9336338 5.2436643 6.6288505	Pentacosan-1-ol is a very long-chain primary fatty alcohol that is pentacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been identified in the roots of Rhodiola imbricata. It has a role as a plant metabolite. It derives from a hydride of a pentacosane.
121232650	0.103496194 3.0627935 -2.3005047 -1.2607847 0.38752127 -5.671766 -2.4013736 1.7384304 -0.79621154 2.8882341 3.2904282 -6.6248274 -2.4155695 3.4107785 0.5383984 -2.400391 1.8922399 0.6374464 -8.687028 3.784422 -5.4328237 -5.0574665 -2.8628488 -6.031147 -2.493422 3.0237436 -0.20232788 8.428543 -3.3459353 -3.0965898 -0.89378643 -1.9388931 -0.09967582 5.802228 4.881899 3.3910258 -3.863029 7.883179 -2.3767323 1.787954 -3.9282482 -1.5822098 2.9865632 0.6658059 -5.729917 -1.262818 1.8314842 -1.0083344 -1.3558414 6.569882 3.3396072 1.7062358 4.71758 3.495327 1.347226 1.7869533 -1.6588833 1.1013454 -1.2210503 -2.674827 1.1828191 -4.8758316 -0.653963 5.4448156 -1.3093079 -0.8726512 2.3026962 2.0184822 3.0663686 -1.9815695 1.1345292 0.28193903 -1.3113663 0.19726202 1.0207579 -3.9990706 -4.5548024 7.8909717 3.2878888 4.262328 -1.8034726 -4.918411 -0.7113922 4.4264846 1.746079 -2.2916617 -1.1436715 1.2682197 8.396057 -5.2308083 1.0452442 1.8917706 0.33668116 0.44445592 -1.6860328 0.94475806 1.8422587 -2.2544367 -0.19333614 1.2638346 -0.3896141 -0.8755333 -7.084015 -0.56084204 0.789935 2.034221 -2.653628 -2.8179078 0.34639496 6.4315968 -6.936504 0.38909292 -2.2256124 -1.5035156 3.4706602 -1.0088817 1.0002661 2.4209895 1.7857214 7.6117964 5.639159 2.0743988 -6.5744925 -4.205259 4.297587 -8.450761 8.574385 3.9929113 -1.9856354 4.9015527 5.8458757 -2.972046 -4.0719457 4.3371787 5.9318776 1.2022251 6.7261972 1.8049785 8.237635 3.9261906 -4.3504477 -0.6701992 -0.67585397 3.429144 7.536399 -4.7138963 -4.51035 7.4672723 -3.2324936 0.37427926 3.0029273 -1.5766484 -3.0574837 -1.7869147 -1.7920642 1.9823986 6.829442 3.3171723 8.392612 -2.1099656 -7.6709948 1.5749027 -6.134621 -2.3467398 1.3306997 -2.998499 7.488551 3.6197808 -4.9353065 1.1327271 2.6928425 4.6694064 2.9081914 -0.3706004 -1.8994234 -0.22936337 6.3185325 6.548652 -3.7804444 -3.022086 0.09715575 3.506707 -5.589619 0.6012318 5.229449 1.978627 -0.5457968 0.5836966 3.335951 3.7364872 4.5644565 6.834003 3.3032053 0.91283 -1.7472038 0.81927955 4.4147305 3.4718509 1.4568307 0.041934095 -4.8080378 -3.8329504 4.675612 6.0167685 2.3710556 0.053783894 0.4774768 0.49861425 -0.38132125 3.6978166 -1.2156106 -0.8787458 0.8362647 -4.8502903 3.2860978 0.24880719 -2.6582842 -4.5090756 0.17067693 -1.8057348 -0.87131757 0.7272299 -5.5453105 4.367469 -5.866884 -3.1420348 -2.5683641 2.1430633 -2.541559 1.6478535 0.7047952 1.6833586 -1.1018765 -0.89214176 -0.81835365 0.84612525 7.2330027 0.46854144 -5.2753043 -2.1212711 -1.2882642 -2.8575444 -2.1455421 0.89263475 0.2752233 -0.8217399 3.4910865 -1.0831735 -2.527974 -0.22925948 4.985005 2.090066 -1.7484355 2.2407422 -1.3722012 0.38139194 5.320164 -5.723366 -2.8677037 -2.6751692 -0.26140752 -4.8515477 -0.21679437 -0.29212394 -0.79189694 -2.9208536 1.0748681 -2.0548213 3.2724073 -0.40873027 -2.9292734 -1.5786183 0.62348187 3.9711106 5.639734 3.4278126 -1.9891975 -4.7161655 1.5287136 -4.2620454 -6.3635926 -2.430651 -0.88608354 1.1082783 6.45276 -4.582192 0.19514422 -1.3159813 7.9218836 2.3682642 4.7407117 -3.9091158 8.179629 -1.3592927 0.88076836 -6.1818085 2.289437 -2.2356431 4.508324 5.54698	12-sulfooxy-9,10-dihydrojasmonic acid is a dihydrojasmonic acid that is 9,10-dihydrojasmonic acid in which one of the methyl hydrogens at position 12 has been replaced by a sulfooxy group. It has a role as a plant metabolite. It is a dihydrojasmonic acid and an alkyl sulfate.
1201521	2.1097775 0.68059266 -1.48068 -0.9330765 -3.1247451 0.19735025 -0.2726148 0.22535935 2.1244648 2.5767937 4.1795564 -3.2884214 -1.7490604 4.451363 0.8256002 -0.32595563 6.4573717 -0.8011388 -4.1438813 0.8994085 -0.44020498 -5.349749 -2.7710028 1.4173663 -2.4834213 0.48000556 0.0401994 5.7007003 -0.63081825 -3.9945571 0.7249884 0.22077933 -1.156529 3.0851939 3.9839344 0.18015787 -1.2539519 2.3062937 -2.2805064 -0.5221422 -1.8084354 2.7045112 5.5574455 -2.7805073 -1.5182014 -0.0018869042 -0.11220446 -0.09802138 -0.617754 1.5951056 2.1498632 -2.8915222 1.4014784 0.6307631 -0.094576135 4.6282263 -0.61959696 2.8750157 -1.2141296 -0.30508924 3.6874986 -1.2870181 -1.3790678 5.5881944 -2.7438264 -2.3335993 2.1354742 3.2390418 -0.027366579 -1.2499804 -2.9504862 -0.2514623 -3.518993 -0.33994925 2.5809333 -1.6668453 0.43029073 3.6583261 2.339534 3.0033762 -1.3369052 -0.9059251 -0.7419336 4.209608 0.55499685 -2.0875635 0.58374953 -2.692775 3.9372642 -2.099379 2.1559038 -0.17110667 -1.8825121 0.5377998 -0.84234893 3.3494272 -0.05225953 1.6253376 -3.0634828 -1.6930557 -0.113589525 -5.171403 -2.6129055 0.6843092 2.64768 2.6960628 -2.7372365 -4.7581835 -2.178989 4.280431 -3.9732385 2.4350936 1.2722368 -1.4489975 3.3738241 -2.1011908 0.48630103 -1.703378 1.9708263 4.3042254 0.7430716 1.5563438 -1.3751808 -0.8224647 3.9277463 -4.3789725 3.5810034 0.5436801 -0.8437848 4.0217147 0.9481734 -0.12865072 -3.8391044 0.611293 3.8383143 1.3511131 2.114673 2.0411305 3.7001956 4.092979 -2.3271723 -0.79631 -0.31185743 1.8065996 0.2872343 -2.132557 -4.311286 2.245113 -1.258285 -1.3062983 -2.4359438 -0.66262597 -3.9417348 0.59898835 1.779552 -1.0733304 1.4520723 1.6698949 2.5112147 -2.30138 -1.4668877 0.8699147 -2.6101983 -1.0732375 -4.575927 -0.022598952 4.2045465 1.7476214 -4.035293 -2.7341542 0.5808294 2.6781492 0.11382459 0.04421273 -1.8311464 -1.538235 -0.7244562 3.2057886 -0.6860464 1.0966941 -1.8469304 1.6372707 -3.4500136 -0.03555286 1.6604532 0.0898676 -3.5644786 1.8866879 1.2822574 0.6524365 3.4773202 2.328359 1.3533498 -3.1408563 2.6550765 0.400263 2.9749877 -0.700186 0.6131665 0.87376684 0.83157516 1.2558413 1.5714976 3.6526291 1.0792382 2.0456076 2.9337425 -0.6205725 1.802384 2.1438816 0.11704789 0.39439592 -2.176272 -2.874478 1.9778273 0.05505666 0.9318014 -1.1257756 -0.7572786 1.826644 2.1953654 -2.7754753 -2.0216758 -0.39184046 -0.81331825 -3.2814763 -0.0912087 0.39767343 0.606069 2.473148 -0.013644412 1.1612823 0.84791243 -2.0542233 0.16250677 1.4934099 1.3381231 -0.7375666 -0.8294466 -5.2837925 -1.5654353 0.37913972 -2.495713 1.2465037 -3.6145346 -1.4462891 -0.0148213655 3.293544 -1.6261584 -2.3448942 1.231409 0.4692999 -1.352676 0.06887214 -0.7540643 3.1424854 2.4182348 -1.1023895 1.3589036 -0.66237 -3.121956 -0.050250106 -3.1057775 0.8251605 -2.185405 -1.846293 0.90887594 -0.23875792 2.0904105 -1.6077068 1.2542245 -1.0270653 -1.0508476 4.581874 2.6616776 -0.62309337 -0.45762345 1.5120915 -1.564074 -3.2987514 -5.392005 -1.9509629 -0.7261864 0.88368976 -0.11775431 -2.1971571 -4.591605 0.77530295 4.9128385 1.7368696 2.6502738 -1.3192531 6.27973 1.846687 -2.3018444 -4.849624 1.3535242 -0.86329734 0.476406 3.0076993	(1S,4R)-fenchone is a fenchone that has 1S,4R stereochemistry. A colourless, oily liquid found in fennel oil, it is used in perfumery and as flavour in foods. It is an enantiomer of a (1R,4S)-fenchone.
44248626	2.0189953 3.564907 0.4726569 -2.4107883 4.536015 -4.3803453 0.4206783 3.5473988 -1.0428936 2.4182756 4.5661044 -5.0407968 0.29551402 3.9330852 0.61445904 -4.2596717 -0.988883 1.2720141 -9.54182 2.570856 -3.2985823 -6.297514 -2.8252459 -4.809825 -5.260998 4.5017676 -0.72532076 7.0243325 -3.5519586 -6.0851974 -1.5697112 -3.0242946 -0.095764175 3.9024982 5.4094024 4.8265386 -1.2575637 10.906104 -0.8027279 3.3110151 -3.5641148 -1.896135 -2.0638568 -2.398517 -8.118141 1.9961631 3.1503077 -1.1069827 0.008138325 0.14014278 6.281176 -1.4541444 5.153966 1.0370665 5.475921 -4.3866773 0.1261775 -1.2322216 -2.0527618 -4.382079 1.055866 -5.8643703 3.356374 5.822816 0.66432446 1.8517253 1.2354841 -1.8912051 3.2638595 -2.5776434 0.498631 2.3489575 -4.2570806 3.5060856 0.32103127 1.6034455 -5.8582807 2.6519692 0.8449793 3.2128499 -2.6910715 -2.1448328 -1.062582 1.7784426 -0.34782115 -0.9016444 3.531676 3.4581447 7.164555 -1.0596929 -2.606606 2.8863335 4.541041 -0.9687505 -2.9712715 1.4509627 4.7561293 -1.1676484 3.1457844 3.4464626 3.8371334 2.8977296 -1.8956217 -1.0612206 -7.122039 1.1049105 0.32110536 -3.7511928 4.113965 8.182992 -6.003903 0.55557024 -6.858991 -0.6000091 4.9741025 4.330173 -0.03158325 1.3791139 1.9460161 4.59622 7.477826 0.429787 -7.158251 0.7949525 1.645772 -13.558492 8.772309 8.4727 -0.10674005 6.1379566 5.704444 -4.023767 -4.3057437 2.8502133 4.826017 2.0186136 4.257604 1.0783443 10.993784 1.6630789 -3.3820083 1.9315925 0.07816826 3.3297677 9.466815 -8.61971 -0.6006994 9.1354265 -6.055213 1.261377 4.1081223 0.14397953 -8.8234 0.30541095 -3.1580968 4.5071936 3.619613 7.7320275 9.986385 -1.1970804 -5.632587 4.118805 -5.781411 -4.0564985 5.996526 -2.92635 4.5090976 6.5636935 -3.857819 4.457871 6.3684945 8.0324 2.3058271 1.0358331 -0.8805549 -1.2239903 12.800705 3.5054274 -3.4963608 -6.4877796 1.0697025 1.0906883 -4.5261574 -4.417868 4.6855726 2.3677938 -4.002687 1.6526664 0.75937676 3.3631248 6.5031066 9.226318 -0.2901411 -1.9029827 -1.3594966 0.26601622 0.95789367 3.5038972 0.8190602 0.44659334 -6.5443883 -1.6563244 2.2466686 2.9346695 3.194833 -0.7986463 0.31722713 -0.2976644 2.651318 3.355522 -2.368834 -1.0559688 -0.44207633 -3.9741597 -1.1676981 1.0419563 -3.0871973 2.6532524 7.5241838 -0.7940577 -2.0020425 2.8827832 -3.8247726 1.4718405 -8.094451 -3.2015932 -3.418231 0.33112222 -0.21679306 2.086806 2.3884888 3.645154 -3.2144625 -3.4933069 1.8556104 0.46432287 6.785889 -0.8841046 -4.2934093 -0.34301507 0.57897127 0.31308952 1.5904256 -3.1436403 3.8406634 -0.51779115 0.3627719 0.021075558 -0.6043105 1.8871039 1.841015 3.1328096 1.8064039 0.72816 -0.07836424 0.26010427 2.6043108 -4.598197 -3.0856485 -4.0344543 2.705467 -3.8542154 -0.54972297 -4.0653963 6.8115177 -0.09746179 1.5034091 -3.592522 3.0749226 -2.6558425 -3.6269386 1.0857308 5.683388 0.48057583 4.574964 6.0444455 -1.5101255 -5.2607503 1.2615671 -2.4459558 0.14795113 -2.6496367 -3.1681263 -1.3010534 4.133439 -0.81056815 2.967333 -1.1913902 2.7320552 0.11949934 6.502531 1.8547505 3.496097 -2.9244096 4.323377 -5.1744375 -3.0128832 4.263174 4.394898 4.588472	6-(O-phosphocholine)oxyhexanoic acid betaine is an ammonium betaine formed by deprotonation of the phosphoric acid group of 6-(O-phosphocholine)hydroxyhexanoic acid. It is an ammonium betaine and a member of phosphocholines. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid. It is a conjugate acid of a 6-(O-phosphocholine)oxyhexanoate(1-). It is a tautomer of a 6-(O-phosphocholine)oxyhexanoate.
68446743	2.465756 9.919032 5.3832583 -8.96833 2.5847826 -15.015797 -4.175363 6.3533287 -0.97904426 5.1591053 7.202841 -11.485391 -2.0571842 -1.832413 -0.8473051 -6.12053 1.3371041 3.8973498 -21.705608 3.533387 -8.781753 -9.635659 -2.5995588 -17.19004 -7.104491 8.774997 0.84177935 12.099037 -7.036508 -9.943201 2.1126885 -7.2633476 -1.1122096 10.67698 15.42217 6.780137 -8.071261 20.956026 -0.51840985 9.059196 -9.047816 -8.716316 -1.8312173 -4.268553 -13.824501 -0.7055485 -3.461306 7.890267 -1.2665344 17.529812 12.312485 3.9635427 10.480749 6.501782 12.484245 -7.9434648 1.2234689 1.2207499 -1.6485994 -4.089265 -1.7025834 -16.7514 1.9680513 17.643517 4.4777746 0.9792738 1.4550472 -0.7296468 5.5552883 -4.497437 -0.31420013 1.1419455 -10.159961 9.577768 -3.0748384 -2.4617922 -9.112697 12.818301 0.6411608 3.8973827 -11.474593 -5.594385 -2.049056 9.484633 5.3671527 -0.69387484 8.990026 6.739747 18.438833 -10.101474 3.4425974 7.0359592 6.4248514 0.019565366 0.53881735 -3.2582293 7.4186773 0.590203 7.717194 6.9414005 10.660266 5.018804 -11.424551 -1.2881618 -8.377892 7.6931853 2.608048 1.171801 3.6359258 13.384878 -7.60372 7.8997903 -8.084247 -3.1634164 7.5416255 -3.2683377 -4.675319 6.71598 11.989795 12.940983 18.161879 5.038802 -13.439496 -3.5213525 7.1877785 -26.51608 15.983927 17.051392 -2.1224298 12.164211 13.845873 -6.25545 -9.973229 12.617746 18.77869 0.13622376 7.2331824 3.6503694 22.913969 6.3364897 -12.457147 1.2125401 0.82030034 6.7829227 23.646759 -22.080101 -9.347717 19.966904 -15.2396555 3.7784767 8.751978 2.567355 -12.31008 4.6911297 -6.941098 7.6565495 15.873688 17.821966 27.49424 -3.918889 -21.405796 2.8469548 -10.448842 -10.4453945 11.789718 -0.35713154 21.1304 14.458612 -11.08294 10.077775 10.184825 15.881504 0.7634597 0.41458023 -4.678302 -0.46282303 22.884834 11.774808 -16.733225 -16.94384 -2.3283212 2.3464944 -10.874234 2.7499952 9.490586 4.046078 -0.9812765 -1.4604607 7.3525505 10.100234 5.8162656 19.271658 -1.5929451 2.1728003 -0.5338161 3.3576627 3.1728396 10.1313505 6.722165 2.9583478 -9.251207 -1.7506106 6.685666 11.116285 4.2136946 -9.133059 -0.007989854 1.4518347 -0.4833237 6.1573114 -5.3910484 -2.8190835 3.2651339 -13.215746 -2.2897024 3.4480305 -9.712175 -2.597669 14.817575 -6.575364 -5.32906 7.204134 -7.8269014 10.912249 -24.648598 -0.7513938 -10.402918 2.4862113 -6.580145 9.516085 2.3861372 4.2598653 -6.1121736 -7.3479095 0.8439522 2.3283389 21.07163 0.37841654 -12.063641 -1.4233552 -2.3164773 -4.05353 4.046922 -4.0591483 8.145513 4.1387153 3.8533134 -5.591283 -5.297795 8.481183 8.874844 0.050440967 -4.978441 2.722064 5.9579144 0.19422856 7.9210343 -15.812942 -10.809623 -3.4992275 -0.03884107 -10.073907 1.4306656 -6.2857428 9.285833 -2.6643806 2.8107393 -6.01929 13.050947 -5.4835486 -6.282836 -4.145676 3.2309458 4.139706 8.988656 21.465235 -5.951733 -9.582001 12.315113 -1.7401888 -5.448802 -2.990946 -3.347393 -3.0726862 15.573346 2.4426303 0.3762449 -5.733094 12.809434 7.7338543 13.30721 1.4856915 16.875906 -1.5773296 7.7439327 -16.002012 5.7572227 -2.7910793 8.653319 9.086316	1,2-didodecanoyl-3-beta-D-galactosyl-sn-glycerol is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as dodecanoyl (lauroyl). It derives from a dodecanoic acid.
90658243	13.9562645 9.661705 5.194346 -13.532614 -14.314827 -12.581024 -15.770926 0.7356039 -14.604897 18.829935 31.995275 -8.962456 19.940655 12.477931 11.459033 -13.895061 21.185886 0.41983545 -27.074055 6.6757364 -0.7434424 -11.024516 -2.799363 -17.822666 -21.002626 -1.4434973 18.51268 35.937492 -9.1939535 -15.775595 -3.2381177 2.3642168 -4.876678 11.246282 28.826706 13.146882 10.153489 -0.23520821 5.327158 4.044364 10.354047 -0.52798903 -0.90560555 -9.589304 -0.70802975 8.260497 0.6421996 -5.943529 -1.7106653 -3.5973716 17.210768 4.515521 3.000202 7.023286 2.2844682 3.023644 -7.2565446 3.474156 3.5281243 -11.47466 11.78098 -5.589016 -0.7489302 18.223753 -2.253053 3.0215552 8.848591 1.7996058 13.643874 -15.198813 14.700286 3.2070365 -24.610363 2.2781036 -7.594965 -0.43478325 -22.62137 13.334887 11.117577 10.655228 -9.384031 2.9756937 0.67505896 20.99675 2.4766252 -5.2036514 -11.7158575 -9.05921 15.971855 -4.896741 0.5782046 -0.5135535 15.447614 6.8435435 -2.2450323 3.54965 3.09321 0.8415804 -2.2200274 1.8164186 12.209515 -5.2428217 -5.6708727 -3.5352502 -5.3693347 10.659346 -6.97202 -0.34828174 9.71598 9.553062 -7.1738253 -0.776838 -27.197231 -17.710207 -2.6153731 -5.1841307 -13.774616 16.39744 9.071948 17.700138 16.120434 -5.232013 22.641655 2.0556748 10.829642 -27.753078 15.816288 13.649643 -6.885143 16.729292 4.5471787 -7.9301763 -17.907972 8.620187 8.652913 -8.597516 -3.4655595 -0.8066008 25.63031 14.773978 -5.0753565 -0.9988653 3.659194 9.943595 14.879244 -40.41349 -11.989801 11.358257 -10.157867 -6.9999394 -12.318798 -4.20787 -18.208399 14.371371 11.442556 -8.885315 -11.237041 15.345037 22.89844 -9.399948 -14.908343 15.562665 3.8837056 -11.436164 9.300343 6.746176 5.976811 25.27493 -12.069912 -1.2247286 1.551533 28.919651 -4.815036 11.013248 -7.9031653 0.0606713 20.258276 12.176106 -5.212502 -3.6629994 7.848708 -3.973138 -17.093657 -2.9272053 1.8332078 1.0535958 -18.526443 2.1711965 -3.9280097 1.1520327 6.0439844 14.122067 10.85475 -9.084491 19.503721 15.789716 19.830912 -11.515157 13.184848 9.8735075 9.014629 7.395884 0.7525268 2.4323244 -6.595945 -5.8276534 4.1884317 -12.614639 12.92564 -9.092919 -0.83713615 8.605595 10.866449 -6.1782913 9.267907 -2.7592485 3.9670334 -6.7601204 7.4482517 3.0480666 4.014785 13.034806 -10.381725 2.744093 -14.648973 11.161194 -5.6571207 4.0109806 3.6318493 11.444209 4.349042 12.425655 2.9027157 -9.520092 2.9134977 -9.211556 -4.896155 -13.297409 -12.20015 -20.656101 -6.606337 5.470995 4.1279173 -11.064459 -1.8902626 16.69691 -8.560055 1.1089289 -9.86772 12.446859 4.363865 8.998048 5.1533 3.3692074 -0.51888114 -9.267057 9.623074 0.7887211 -6.5452833 -6.200008 1.3826064 -6.7009573 -13.005376 -5.9870725 -5.6941595 12.299608 18.145044 5.3088837 11.039544 -4.5742784 -6.30718 -10.545574 2.7890847 6.2793922 -6.8334265 7.54947 -2.8435457 15.792211 7.4306526 -1.2841561 -23.695074 22.798994 -14.044406 3.3669376 5.635985 6.7634363 -2.7138987 0.7052915 11.321662 15.505743 11.021019 7.9804235 4.2245345 -1.6216927 -5.741007 -6.8434978 -3.6330857 11.5833435 6.4709187 4.401445	2-hydroxyspirilloxanthin is a carotenoid ether that is spirilloxanthin substituted at position 2 by a hydroxy group. It is a carotenoid ether and a carotenol. It derives from a spirilloxanthin.
21629836	-2.2850747 5.6003823 -2.4852824 -3.0185509 -0.091857046 -14.095331 -3.4329948 1.338749 4.122535 3.2283483 6.0184226 -9.077657 -2.4264886 13.506011 8.462746 2.4126513 7.60209 -2.3599272 -19.492094 8.364654 -4.479302 -12.432716 -3.5709665 -6.2402086 -2.057361 1.1177921 0.92954993 11.199748 -0.1782013 -2.560793 2.4557426 -2.8686495 5.717746 8.102279 7.2299666 1.5746702 -0.5129072 4.9770317 -1.1541508 -3.944873 -8.033823 3.5460947 0.39846474 -5.4688244 1.7312372 -4.074703 7.7923408 -2.0691905 0.47324955 15.715745 7.981678 -2.4102643 6.5822325 2.8049366 4.0481386 3.8640218 -9.833149 1.3626367 -3.7735972 -1.45775 -1.5008446 -5.186196 -2.5771093 4.8728566 -2.3545787 -4.197325 4.3881764 4.917304 -1.8916413 0.32753968 3.3481255 0.49436575 -2.7947376 2.9228919 -0.28148896 -7.9101415 -13.311324 14.838211 9.172572 6.719011 -1.5339016 -6.815462 -1.1013194 -0.0068519767 2.0436904 -3.2348058 2.5627224 -3.5674524 12.826779 -5.817775 -0.6285958 -6.2310762 -1.6217909 0.6787652 -1.0095391 0.8809359 4.580972 1.8110608 -5.068763 -2.5578022 4.840449 -9.138106 -13.34073 -1.8397173 11.685227 3.4920604 -2.5391355 -3.819114 2.232193 -0.36764562 -7.226915 -0.081619695 0.681326 -1.003364 14.356888 -8.297437 -0.24987543 -0.6105208 6.45814 8.946372 7.1400843 1.4327588 -9.444782 -4.8585796 10.097526 -14.148833 9.148556 8.588525 -10.07778 4.990666 0.9096883 2.1739702 -12.589271 3.0242963 17.943409 8.459078 1.9801551 -4.4794846 8.322608 12.502133 -5.09002 -1.7487628 -0.5293775 5.3953304 15.4765835 -8.426722 -4.3418136 5.6271887 -11.725853 1.6245737 10.792696 -0.98262453 -16.824577 3.942595 -3.379609 4.740935 14.286716 3.4758127 3.6229877 -9.566892 -9.642846 0.5243782 -3.4625678 -3.2436476 8.125372 -3.6488023 21.1415 7.002866 -7.080632 -8.045767 1.2568356 6.0319 9.647834 -3.4979951 0.19988127 -1.1803629 6.582969 4.7932987 -4.6012 5.949893 -1.236733 -1.2630751 -14.365825 -4.0864334 3.5424795 -3.704332 -1.7677987 -1.7766012 0.68685687 1.1458234 5.112791 1.0985153 2.0955002 3.90655 -7.098478 2.870225 5.847387 -2.4463336 -0.8991133 -0.41756234 3.1108787 -8.826561 4.6220946 8.816274 2.1263535 -1.4186265 -2.105437 -2.6384256 4.58236 5.1630125 0.6864865 4.2942133 -3.230386 -4.3663106 0.8392779 4.5082655 0.01671236 3.5745053 -0.33694953 -6.2066827 2.87428 -10.165261 -5.351243 2.7921603 -6.913213 -6.9571967 1.5666847 -1.6716669 2.5406678 -4.2384734 6.909412 8.548896 5.280453 0.12149058 -5.325524 0.43533972 0.31207532 1.8336298 -4.1751227 -6.863588 -1.7199514 -7.257566 -6.770529 0.75244796 5.77682 -1.1580378 1.896887 -2.134251 -2.5420089 -1.3559833 3.695798 9.111497 -1.5334382 5.523083 -1.5936273 2.901896 3.0281236 -12.076178 -1.8904568 -1.7534198 -3.7049975 -7.4299245 -3.9136963 2.3697493 -7.888888 -1.1712383 2.592586 2.289787 4.075137 5.243762 3.9623058 -3.8049376 -0.6761723 10.178318 13.964495 2.2461917 4.7303762 2.88354 4.30114 2.0372694 -9.892186 -8.272086 -3.95235 7.199134 9.580021 -10.540985 -1.2641525 -3.0832014 12.206714 3.4944453 -0.14555544 -2.810683 14.045239 -1.2566819 3.0184965 -11.611127 4.2256427 -6.662895 4.965561 5.630427	(-)-taxifolin 3-O-beta-D-xylopyranoside is a flavanone glycoside that is (-)-taxifolin substituted by a beta-D-xylopyranosyl residue at position 3. It has a role as a metabolite. It is a beta-D-xyloside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (-)-taxifolin and a beta-D-xylose.
440282	1.1662962 3.1372428 -1.7202427 -0.3906571 -1.5240126 -2.9627883 -1.9723182 0.21236774 0.4584759 1.5547547 0.47900614 -1.1830497 -0.7802799 2.10629 0.77682567 0.41692492 2.7171502 -0.08280415 -2.7800102 2.8938534 -1.658102 -2.4765863 -1.8435845 -2.3965693 -1.7495943 0.31797737 0.3052079 1.9516737 -0.47504175 -1.5279458 0.3123277 0.39765254 1.5732282 3.449631 3.0320244 1.3870932 -0.10638145 0.8414197 0.17576346 0.45938054 -1.9987211 1.3217266 1.3171107 0.09548411 -0.25753742 0.27141067 1.359494 -0.32044813 -1.4028187 1.604161 2.0153182 -0.86163676 1.4935768 1.2672114 1.2022728 1.5206048 0.0017991662 1.006316 -0.75253195 -0.58228195 1.4081033 -1.9470915 -0.8538349 2.2098782 -2.149321 -0.4596603 0.18893537 2.130934 -1.2062769 -0.039880425 0.81953824 1.9333637 -2.122132 -1.6612732 0.3297983 -1.5317261 -2.4972703 2.1841302 2.7056844 1.3139919 -0.6475617 -2.1154354 -0.11996581 2.57164 1.096777 -1.5830048 -0.16759188 -0.45087138 2.7565806 -2.0006967 0.018257815 -1.1406085 -0.8984902 0.9838634 -0.96705955 1.0473686 0.032682 -1.2611669 -1.5486405 -0.7665806 1.1325808 -3.1719942 -3.3335876 -1.209849 3.1491084 -0.039050743 -1.9251817 0.3785605 -1.4168183 1.586066 -0.7676773 0.109377645 0.5079102 -1.2950058 2.7235954 -2.8614874 0.16478376 1.3117474 2.1785262 2.8209386 0.9885666 -0.056584213 -1.8639057 -0.9559363 2.5421352 -1.4449866 4.087256 1.6856929 -2.0339406 1.582634 0.484503 1.9962134 -4.1805954 1.779808 4.974206 0.92860836 1.3633845 -0.12310435 3.6057813 3.6770868 -1.0021654 -0.82327694 -0.41865924 1.8504153 1.6125144 -1.5774643 -2.8425817 2.5613263 -1.8458749 1.3381275 0.640203 -0.30569613 -2.8658237 0.26101515 0.5251305 -1.3219641 4.005891 0.8466575 1.6908386 -2.2847157 -2.9072087 -0.15790883 -2.2616417 -0.023745313 -0.9461193 -2.4474738 4.4357977 1.0906782 -1.5863047 -0.6473774 -0.47434065 0.032730818 2.2250984 -0.39450288 0.034992024 0.4441599 1.126548 3.2563822 0.10057652 1.7702212 0.28581253 -1.2099677 -2.8736625 0.26784265 1.4785106 -0.7635305 -0.82211894 -0.10988674 0.24733132 0.358389 2.9739516 1.227069 1.6472279 -0.6861036 -1.211104 0.9546409 2.2230077 -0.5257225 0.6925151 0.03540791 1.0637953 -0.84291375 0.99930376 2.4395905 -0.07500194 1.5597491 1.2815706 -0.9238827 1.2043043 2.1841898 0.8046953 1.928587 0.6302025 0.4202375 3.09794 1.2177653 -0.4616922 -1.4204677 0.23457038 -0.54595745 1.131108 -2.028089 -1.6175083 1.1102872 -1.8261783 -1.7545043 -0.04036838 -0.05526474 0.09577185 -0.42828986 -0.17826146 1.1153831 0.8422169 -0.09903115 0.3311534 0.9978762 0.676637 0.78062814 -0.58756405 -1.3838583 -0.4265835 -2.1522155 -2.6685784 0.76937366 -0.67868155 -1.5058179 1.4936473 1.0630677 -0.48879775 -1.2351316 2.4315777 0.88032585 -0.08353187 0.99993885 -0.0712531 1.0183218 2.7342474 -2.9030483 0.41389114 -1.0435846 -1.9467489 -1.156718 -1.5801258 0.63598293 -3.2816637 -1.1468015 1.2480111 0.012264103 1.6362039 0.39305305 -0.08679566 1.2240468 0.671788 3.3800704 2.5962198 -0.5802227 -0.27673972 -1.0082698 -1.7011435 -0.9735122 -2.165015 -0.49339357 1.0433685 0.58527195 1.0700966 -3.1825151 -1.3368828 -0.5488767 2.1577537 0.16593477 1.6196281 -2.0377421 3.3183832 -0.49775794 -0.7683266 -3.5463758 1.2600148 -1.1421685 1.7675066 1.5769784	4-hydroxy-1-pyrroline-2-carboxylic acid is a 1-pyrrolinecarboxylic acid having a hydroxy substituent at the 4-position. It has a role as a mouse metabolite. It is a dehydroamino acid and a 1-pyrrolinecarboxylic acid. It is a conjugate acid of a 4-hydroxy-1-pyrroline-2-carboxylate.
311	-0.49412858 0.36954996 0.102772415 -0.5038997 -3.4629307 -5.1475296 1.9851605 2.2028024 -0.10400009 3.9539394 -0.9734963 -1.9735031 0.41593644 -1.9945205 -0.34512392 -0.77536774 4.825556 -1.1165799 -4.6191864 2.651379 -2.9512281 -3.514407 0.18511255 -5.8883843 -1.9761239 0.7532565 1.8299675 4.0656905 -2.9415417 -3.3532717 -2.8063803 -0.06971915 2.4495935 5.0925145 0.6127506 4.1199527 1.0012128 4.2687473 0.48850125 6.4360647 -3.177797 0.86002684 0.6768234 -0.52280605 -4.280727 1.032006 1.8619025 -0.067450166 -2.1903718 2.0190017 2.1126578 1.8727765 2.2568955 3.005581 2.6945798 3.4096646 0.549844 0.7488333 0.67838645 -2.4472675 2.3171883 -5.2034297 2.4652991 3.6073172 -2.2166743 0.6029714 2.0713723 1.334641 1.7221526 0.3550837 2.22049 2.8899798 -3.9193635 1.110966 -0.6316562 -1.6558607 -1.6499331 0.5524346 1.6600935 1.1033942 -1.3884798 -2.761612 -0.105840534 1.9568459 2.6176603 -2.3120053 -0.9127686 4.7176843 1.4906164 0.31243277 -1.0797709 0.4856906 0.73854184 2.97573 -1.0159097 0.5600201 0.85024786 -1.314148 -1.1473119 0.11654115 1.8586777 0.46990216 -1.9109355 -1.9055521 -1.5516764 -0.27040368 -3.1716127 2.6445746 1.1068766 3.3540425 -1.0221623 -0.11893107 -3.6576262 -2.4045186 -0.68919957 -0.45406485 0.31072336 2.591769 0.41736755 2.1948106 0.55990523 0.5584646 -2.498249 -2.7951076 -1.050346 -1.4942191 3.1118507 3.584725 -2.101761 3.1471465 2.2160876 -0.16894649 -4.069346 1.8729596 4.068022 1.0837414 0.7820621 1.673554 8.772629 0.46639103 -3.389447 -0.09425501 0.5345094 4.133574 5.244953 -7.309356 -3.2117834 3.2284355 -1.9351854 1.9313132 1.0076795 -3.7466643 -4.2048135 1.8265524 -0.68192226 2.6037388 4.249578 3.1754591 5.5158067 0.012404032 -5.511272 1.1921461 -2.0176253 -2.4049506 -1.9199317 -2.7002602 8.285429 3.956006 -3.05432 0.63913584 1.4922283 2.6105607 3.4052863 2.124327 0.68147904 -1.2426273 7.4424524 5.340801 -3.2444048 -1.270899 3.4552536 -3.2554066 -4.5059223 1.4138176 2.9244995 1.5928679 -3.4728644 1.2398336 0.82909906 1.5737238 5.6790214 2.9124303 2.9036984 -1.0095359 -0.20296097 3.6510367 4.7031 1.0329692 1.1221035 -0.92000455 -5.279212 -1.0163524 1.9897187 4.1783633 -2.727124 -1.8144999 2.6425087 0.29265335 2.1094043 2.3909016 2.49504 1.9488077 0.7912095 -1.3469545 4.5936327 0.16481236 -5.18263 -1.7863857 4.99238 0.1299141 -0.5451171 1.7320774 -3.37769 4.1711917 -5.747803 -2.0621967 -1.5513194 5.30462 -0.8166394 0.17035252 3.1143475 2.3709047 -2.665791 -0.38152257 -0.65374684 1.8285323 3.1808915 -0.07975519 -3.56308 -1.2739719 0.7646959 0.8530173 -2.1157675 0.9788997 1.3562169 -2.9994009 0.1170042 -0.35650778 -3.7338176 -1.1526778 5.461567 2.5741596 -1.6554568 2.0086806 -2.129367 -0.4364143 3.3543544 -2.3767188 -0.6801637 -0.24198142 0.26612926 -2.611448 -0.15552059 -0.95178425 -0.6044986 -0.42000535 3.1476269 -2.141051 2.1656785 -1.8244956 -1.4627109 1.9537346 3.543177 3.8619754 3.4656067 0.75069326 -4.1893325 -1.6354274 -3.9507775 -1.4854038 -4.4691205 0.9252313 -0.41411546 -2.4702208 1.661648 -3.453342 0.61497927 -1.055868 3.3849537 0.84657645 6.7854676 -3.2000241 4.2066507 -2.6585343 -1.8128731 -5.241267 0.53884614 2.0228605 6.7902145 2.7373717	Citric acid is a tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms. It has a role as a food acidity regulator, a chelator, an antimicrobial agent and a fundamental metabolite. It is a conjugate acid of a citrate(1-) and a citrate anion.
86289492	8.400433 17.505028 6.1064205 -12.976641 0.887701 -12.739937 -11.051844 7.2185526 -15.381583 13.096552 25.204365 -13.133922 7.169344 -0.9632062 1.0686169 -8.752629 5.247604 14.12612 -23.04882 3.219561 -7.1911435 -4.1462026 -0.037892014 -20.488626 -10.96078 12.264587 1.6602 22.050526 -12.2172365 -12.614928 0.6903229 -12.84638 -8.325548 9.591325 25.102173 13.3682165 -3.387895 24.527021 -1.3358542 11.224561 -1.057329 -19.632132 -5.104012 -7.691735 -20.030357 3.5980065 -0.02270782 5.5772815 -5.7822723 10.47972 21.350908 9.539892 15.628358 11.899678 9.998765 -14.965839 -0.9720578 -1.0158613 -2.895786 -8.452812 -0.44322777 -20.997654 0.62796086 26.006784 8.397737 2.924152 3.7506652 -3.2727995 12.8954 -13.521587 4.758599 -2.0733721 -10.796934 7.5673776 -3.7822733 6.2126884 -8.608106 16.884544 6.9301395 6.6183276 -10.514199 -1.1228799 3.1714256 18.128725 4.2118855 -0.9084828 4.5610585 5.3017387 25.113039 -15.851186 4.9615145 9.193205 15.661538 -5.3986235 -6.235501 -2.1536145 4.616716 -0.3859585 9.234121 10.630492 11.81223 7.1947265 -11.386703 -2.5387561 -19.788008 9.363379 2.8024502 -1.6355126 9.289683 19.470898 -10.990223 3.2521074 -21.877043 -5.958024 2.991537 5.837682 -13.365331 10.572245 14.826963 16.879507 29.950403 2.104244 -4.5766497 0.050773147 17.43176 -39.710033 22.141417 28.43614 -3.3745785 22.188553 22.61268 -15.062404 -10.255106 9.489569 18.598112 -6.1265144 10.232409 3.3341987 27.001144 7.5905914 -8.615073 -0.28742698 3.3987129 10.067972 22.646606 -32.197285 -6.0648303 25.850117 -18.464378 0.4583127 3.7997165 0.39231706 -20.172045 2.5468774 -7.406556 6.922647 7.0562425 22.709885 32.4868 -5.9364204 -23.497257 9.171664 -9.271939 -12.780752 20.233967 0.26981202 9.789098 21.06461 -12.832113 14.952446 7.253539 18.268393 -1.8888189 4.221592 -2.4907162 0.39605212 29.215054 8.329268 -16.273428 -17.784023 1.3653864 6.2925587 -9.490405 0.13802361 14.649969 5.963571 -5.421779 -0.65648955 10.7713585 15.531199 4.599191 27.561293 -0.27538386 -2.2462714 0.90774834 7.3869686 9.70714 11.09766 9.9088335 6.031165 -10.157029 0.70315605 7.23438 5.361053 8.065202 -10.699971 1.7025728 -5.4616113 4.093053 0.95193917 -10.561703 0.67709506 13.138276 -19.634796 2.1232586 -3.966454 -3.0526936 -9.718598 19.044397 -7.138118 -8.617282 17.508371 -13.524497 8.99022 -36.343353 6.9817276 -15.758613 -2.7312229 -11.952455 12.145801 7.999285 6.575194 -6.372 -13.142768 6.2215257 1.6597071 26.537394 -4.407699 -14.8540325 -6.364991 -1.3821143 -2.4060826 6.0553465 -7.810966 4.0902376 7.6068044 -1.8093596 -0.43841755 -7.484538 23.39685 16.227863 1.732147 -1.2595453 1.4975054 8.132616 -8.505637 16.327114 -13.329036 -16.086498 -10.351344 9.617363 -10.118988 -3.8289437 -10.941573 11.962001 0.49489498 7.8479595 -9.260262 17.853333 -6.938754 -11.534584 -3.5654767 3.5546892 2.412247 2.2198627 28.013506 -3.9853368 -6.2098866 16.581213 -7.5031314 -9.35964 5.0213013 -11.061245 0.76011896 18.51675 13.120333 4.3313584 -10.746473 13.734798 12.475023 14.182813 4.618055 12.690738 -3.787225 11.853125 -8.158617 4.2784915 1.3899089 4.4215484 7.799926	1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 38:6 zwitterion in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a tautomer of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine.
56960992	-1.3435966 4.0551953 -0.38479406 -5.8587546 -0.80591935 -8.095074 -5.1754475 3.751226 -0.37753934 1.2557445 10.155999 -12.748117 2.4222078 11.739614 6.0193524 -2.127477 6.729192 1.7508831 -15.968768 4.784382 -4.2188 -9.937145 0.64815855 -10.721608 -0.817371 0.7790534 -0.031212896 12.377629 -5.446256 -5.250783 1.7198043 -4.0484133 3.7460532 8.338287 2.6804228 7.787836 -0.69263107 8.225639 0.51166487 0.31064758 -3.1700704 -0.5638447 0.35244823 -11.194329 -0.22300819 -4.1547565 6.1467805 -3.8742874 3.5678566 8.468541 7.890884 0.08733034 5.5713625 7.4211974 0.19100964 1.9962804 -5.5780225 -3.3848794 -2.7297616 -3.3464983 -2.3036191 -7.8299413 -3.18277 10.432763 1.8338757 -2.2373967 2.8194554 1.2782307 0.483619 5.2510824 3.256224 -3.8891711 -5.0273967 2.5534787 -2.8423736 -3.5720606 -6.9957247 13.620834 9.784441 9.891355 -0.7911173 -5.291124 0.44293487 4.4099107 2.187004 -3.056662 -0.80916786 -1.7350496 15.064058 -4.8696446 -1.234034 -1.2394675 1.2224554 -1.233894 3.0778494 3.9745355 4.6286135 0.80994177 -1.7428182 2.4588554 3.1480634 -7.7110786 -10.993908 -1.6782615 0.15792823 5.167647 1.4387082 -5.532725 1.0574461 3.767961 -5.060555 -0.22941595 -5.743585 -2.3386652 7.2490215 -3.1721578 1.2501316 0.0010840222 4.725377 10.340905 9.090148 0.8251677 -7.351059 -2.6845016 9.063823 -13.075859 9.993615 7.4335938 -4.444064 5.338647 7.1093683 -0.769825 -12.832841 3.0059924 15.744428 6.63329 0.50075823 0.35071582 11.893858 9.433706 -7.8419166 -1.5931281 -4.8907294 3.7949018 11.716333 -14.566029 -5.7379684 3.5601234 -8.383128 3.1101427 7.25387 -1.9341927 -18.095356 3.9324133 -4.161234 4.2107677 10.228938 5.2889657 5.4601064 -7.600551 -7.5849605 1.6942277 -4.2011533 -6.7407165 10.054599 -4.1148214 14.288712 8.835085 -6.6580944 -2.466757 2.6198897 6.9988484 6.6885095 -2.032304 -0.7339027 -1.3355953 9.439114 4.5544677 -7.9156494 -0.58100563 3.2513783 -1.44047 -11.556289 -3.7836046 7.2613354 -1.2853675 -8.302229 5.950143 2.3363476 4.790557 5.38871 4.9679356 0.32613626 0.21524507 -4.3530717 -1.4778671 5.02888 -1.5234338 1.6697768 -1.1382262 -1.2720796 -7.32302 3.0383306 5.825954 -2.3535268 -1.4728303 -0.18071292 -2.5775175 5.1369195 4.204438 -4.6550097 6.1182556 2.7698038 -5.671638 5.400847 -0.46271735 -3.7405665 3.4417546 4.005297 -2.2701097 2.2039979 -5.374519 -9.149202 3.3276362 -13.166252 -2.2711473 4.826024 -2.9001272 0.77758515 -3.497564 4.9602914 10.418142 1.1769099 -6.8492584 -2.0073464 0.82575154 3.2416575 0.41499102 -2.6950276 -2.6352637 0.20078717 -5.0521107 -4.2536426 0.018853173 2.8046215 -2.5521524 4.9388976 -0.23848331 -4.4289474 1.4178774 4.3153815 6.223539 3.2329283 1.8263613 -4.138466 -2.4111652 5.0272713 -7.658749 0.6860234 -7.07945 -0.237806 -8.590409 -5.424569 2.1434615 -4.372796 1.3292401 1.337064 -1.3449337 3.8960686 2.7235403 3.6737404 -5.7319636 1.4919248 13.296712 10.735538 -0.050463695 2.214012 5.98429 4.4444475 -3.0789566 -13.069709 -7.4141655 -8.103091 6.713566 10.270133 -3.853417 3.3817852 -1.2621365 9.948813 1.751864 5.344643 1.5919003 12.700565 -3.214214 2.5640414 -9.996758 3.9934993 -2.548391 4.662096 8.975553	Lobarin is a member of the class of 2-benzofurans that is 3-butyl-3-hydroxy-2-benzofuran-1(3H)-one substituted by a 3-carboxy-4,6-dihydroxy-2-pentylphenoxy group and a methoxy group at positions 4 and 6, respectively. It is a metabolite isolated from the Sumatran lichen, Stereocaulon halei. It has a role as a radical scavenger and a lichen metabolite. It is an aromatic ether, a member of phenols, a member of benzoic acids and a member of 2-benzofurans.
53477630	-7.0896482 13.076809 6.509986 -1.6320771 0.81155694 -38.976494 5.1744795 -2.0436597 23.699087 8.892701 -1.0099244 -9.036642 -20.068361 13.795308 10.763039 -4.4540005 11.612627 -18.23769 -47.862637 22.15387 -12.226943 -31.61136 -21.951143 -8.885216 -17.584335 4.5777946 4.647888 12.636315 3.7719698 -12.680592 5.5011296 -3.9496198 5.2365613 17.629658 34.26125 0.005292386 -10.517979 20.431282 3.9947107 0.30307645 -21.386408 8.676672 -4.2095146 1.2945473 -5.840361 -1.383717 -2.3194954 13.650189 -1.3214989 42.412037 14.339072 -6.5472593 20.767372 2.262498 31.728521 1.0366763 -8.442951 20.672703 -7.7173266 -3.554782 9.048964 -14.070487 2.429781 11.143898 -13.005476 0.5293739 9.616284 8.971143 -1.0575999 -15.320507 1.0408475 8.634433 -23.278889 8.807502 -0.30733198 -13.958754 -35.571014 21.889961 -0.43464917 5.8462896 -21.471788 -13.747869 -10.996148 6.7439337 11.792758 -5.6422644 17.15322 3.9170618 15.947912 -6.6352534 -3.8527596 0.13436362 -1.071778 7.7235394 -4.7865663 -8.849917 16.792885 5.9040394 1.8219621 -8.162695 20.102972 -3.312511 -26.972929 -0.87122446 19.264744 8.487706 -3.7630663 1.380362 2.2944274 10.773535 -15.938949 12.637602 7.011397 -3.485247 28.856834 -19.598112 -7.2243567 11.494823 20.324558 15.622374 17.841904 7.1836476 -21.012463 -7.6571383 13.864622 -39.383087 34.049747 15.697587 -25.832052 16.2667 -0.19595218 8.508098 -26.656176 34.529926 41.948887 8.7827015 9.279704 -7.540403 31.466734 28.208122 -16.24521 -1.1834005 6.221839 8.497395 42.49989 -14.676007 -15.317375 32.42055 -25.969479 3.5170836 16.324223 8.622195 -19.192421 8.993289 0.04692836 9.578183 36.75329 19.043812 39.251514 -9.852977 -37.022198 2.775352 -17.37195 -0.6179962 11.353122 -4.958936 54.789104 16.618786 -23.367289 -0.77012324 16.744827 23.699741 15.310174 -2.763159 -6.8125033 0.32007343 25.084099 25.926157 -6.609083 -4.717173 -21.79142 4.27998 -19.78463 0.5583685 1.2144008 -8.108354 4.220757 -14.9153805 7.3094497 -1.5176535 13.058458 10.75064 5.806502 13.321816 2.930906 12.903473 3.781541 1.7365183 4.771178 4.881873 1.7972305 -3.063874 11.004114 27.795135 9.950224 -1.2787505 -4.3437977 1.9324111 -0.8022423 15.271684 3.9274268 -5.886665 -14.795512 -7.9907527 -10.492125 17.069147 -3.3547628 0.6345401 8.294452 -11.221235 -4.2540703 -1.2979896 -1.393618 18.679255 -8.494645 -18.91237 -19.276884 6.765145 8.867845 10.13175 -0.20809914 5.182611 5.046238 2.512125 -5.0066867 2.9341087 20.34339 -2.152881 -28.028372 -12.8807535 -6.3618417 -1.6054692 -1.6134291 -5.3226957 16.575321 5.034636 4.292923 -14.044852 -5.330455 -5.9780164 7.5209537 6.661438 -12.995844 12.950027 12.278054 16.624208 0.76253986 -28.492033 -11.806013 8.865115 -14.867238 -11.600299 3.8003511 -3.157285 3.815145 -6.954222 13.489683 11.587008 21.072374 -4.2228804 2.3501558 -0.8832013 2.8959813 2.2161665 29.538694 26.098248 -4.148797 -12.96728 14.463965 13.454207 -0.9798443 -5.475485 5.6877546 2.2980816 18.947147 -17.722189 -12.092909 -8.228245 24.62166 6.813463 9.975226 -12.941332 34.332527 -4.4404693 7.4477415 -30.586718 -5.5074506 -8.017154 15.939775 7.2209697	Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc is a branched amino pentasaccharide consisting of the linear trisaccharide N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. Corresponds to a partial structure of blood group A type 1 oligosaccharide. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
44263869	-12.394789 20.077616 10.060268 -7.6422987 -0.997528 -54.845757 4.4467487 -1.7825775 27.329157 12.092846 4.60499 -13.498213 -25.263844 13.291605 12.328578 -6.3894696 13.198508 -25.44738 -65.13852 30.392494 -19.950167 -44.864277 -29.887758 -15.359356 -23.216986 5.785823 9.977031 18.859705 3.6304476 -22.018665 9.296292 -9.627378 4.6756763 25.483376 45.10605 5.630778 -14.454723 29.737299 5.0515738 3.1715786 -26.097837 11.243388 -6.3576813 -0.32708013 -10.778735 -2.7859883 -2.876885 20.9206 -2.8942192 58.71951 23.335693 -6.904387 28.512373 6.0092087 44.46786 -0.16819559 -6.5172105 29.777151 -10.4826565 -7.78992 11.654396 -21.330853 9.938291 17.307896 -20.153227 3.7981992 17.730152 8.971069 -0.29409373 -17.151981 1.9287922 14.607318 -35.68924 10.392676 -5.6813693 -16.895473 -50.256466 27.9482 0.42831284 11.026735 -34.352943 -19.656725 -15.056499 12.160555 19.1944 -12.520935 23.432383 8.737709 28.18114 -7.7478733 -6.572195 -0.44677466 -0.74196434 14.164762 -6.5282264 -7.1653757 22.142231 7.9307632 0.29603326 -8.744949 29.671377 -3.1605752 -36.53726 -5.4180293 20.972322 6.3197103 -10.426517 2.973384 2.4311059 17.984232 -23.13869 11.012076 2.365099 -4.225633 39.008266 -26.430344 -11.347808 19.415615 26.930523 23.386536 23.900616 11.769912 -29.210297 -9.309927 21.418427 -53.568436 50.06862 27.784422 -33.698982 23.63945 3.6807747 15.30702 -40.213757 49.33708 56.43127 8.454878 7.9789515 -10.114537 51.986984 35.960835 -22.199057 -4.1057215 7.4031076 16.182835 61.21032 -29.716686 -18.564997 46.713043 -35.96023 3.5932517 20.049894 11.526956 -30.243773 15.526141 2.6547036 11.557677 49.077408 28.741585 57.32615 -14.47249 -53.59655 1.8926723 -25.262026 -5.8050747 17.055384 -6.942821 73.914276 23.02273 -33.2688 3.7817714 21.835339 34.53781 21.733925 -4.424876 -10.783861 -2.137927 43.819798 42.57871 -14.226872 -15.783112 -26.413752 4.4454165 -28.26616 5.5455804 4.407852 -7.571768 3.596217 -17.111864 13.062426 2.1176546 20.830328 17.125235 8.698172 13.595155 4.556028 16.16249 7.549421 4.7950616 7.800956 5.711183 -1.0093112 -3.7677858 15.748482 38.300915 13.430937 -2.9930842 -4.1882563 3.0448587 -0.3219904 18.752113 6.797988 -10.165141 -17.948038 -10.219222 -13.598428 26.22191 -8.16055 0.29424247 15.24247 -12.828107 -5.1127076 4.1378765 -5.0416465 26.260061 -16.214151 -21.469845 -26.658638 13.368926 5.3207903 19.960043 -1.3774753 7.462065 1.3713152 0.3027808 -1.9025432 2.5925486 26.095129 -1.7308624 -40.66201 -17.518059 -4.2275677 -0.077682436 0.9402796 -12.345731 25.28369 6.094228 3.0325236 -19.004753 -9.4083805 -3.7832842 13.085418 10.73172 -13.269055 18.016352 14.09758 17.355495 4.195824 -37.4632 -14.073639 11.680709 -14.49924 -18.32116 4.836641 -6.454681 6.4615474 -8.349082 17.905563 17.588049 32.14721 -11.706408 2.5424445 -1.8821448 3.1252594 4.5289316 42.2917 37.281727 -7.740578 -18.413998 20.367924 18.680792 -4.392957 -3.49775 9.349213 5.407121 30.87137 -22.68191 -15.599125 -7.241647 34.704994 9.096637 20.838428 -18.354961 49.458935 -12.272671 9.520849 -46.07229 -11.137996 -8.699036 24.560968 11.534682	D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc-(1->3)-[L-Fuc-(1->6)]-D-GalNAc-ol is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached via a (1->3)-linkage and a L-Fuc residue attached via a (1->6)-linkage.
472107	-2.01407 3.0966434 -1.2704726 0.25520307 2.640658 -3.6786642 -3.9108088 1.6765366 -2.4712896 0.5183831 1.0238636 -1.9674896 1.1096472 3.8401349 2.004202 -0.4948841 1.6402909 1.5676334 -5.280235 2.8294098 -2.1825163 -0.8488936 -0.13765696 -3.0663688 0.25101367 -0.61875737 -1.2338523 3.4389958 -1.4735633 -1.652936 -1.6936266 -0.86739683 2.254047 0.49614012 0.4179969 1.948593 0.9941968 2.2102876 -0.9544731 0.5051433 -0.3794227 0.5358411 0.86896 -1.661054 -2.0719285 -1.4901872 3.386908 -0.12807637 -0.08604928 1.8888214 1.7936829 0.3205173 2.0508044 1.154881 -2.0288882 -2.551564 -1.0422442 -3.9282122 -3.1618578 -1.1330917 -2.388331 1.0574222 1.0081142 0.50064176 -1.3318763 1.7557672 -2.4225252 0.39052764 -1.0476434 1.1318831 -0.4956008 2.6878107 -1.1510656 -0.23082386 -0.7665013 0.09895678 -1.9604806 2.7720964 2.7321882 5.1396074 1.5085092 -0.2290761 0.699316 1.0163981 -2.205203 -0.041774943 2.7386432 -1.425799 3.2320359 -0.5680918 -1.1132905 -1.4678115 -1.051583 0.46066633 -0.02968422 0.5437071 -1.4166254 -0.04643715 -4.273887 -0.15645044 -1.994165 -0.8471309 -2.9353418 -1.8619471 2.9543293 -0.36299485 2.864328 -3.1545308 0.75480837 0.9469272 -0.050523102 -3.8546338 -2.925544 -0.8308377 4.427215 -3.539441 3.9685075 0.47213247 0.67326415 4.1200943 1.0924296 -0.44383293 -4.3586407 0.33478242 4.0845366 -3.7016118 2.0833023 2.5705364 1.3069714 2.1303966 5.131905 -1.0356236 -3.7634916 1.7642802 4.2477655 1.7487088 -1.9003346 -4.390478 0.9785454 4.722484 -2.1567233 0.019845594 0.40489757 3.0541315 5.874435 -3.0993962 -0.72713566 1.3089354 -5.1967497 2.3633554 5.339853 -0.81834996 -7.0841656 0.51458985 -1.4821854 0.12247819 3.5900302 -0.50940645 1.1198655 -4.805649 -0.23220485 0.44446567 -2.1519847 -3.280106 3.0678468 -2.82396 4.2609606 1.796793 -0.4121402 -1.7647622 -1.963736 -0.84059083 3.6180172 -1.6968989 2.8723958 -2.4489534 1.4825755 -0.23693451 -3.0305316 -1.8613904 5.9618626 -1.0950179 -1.4716945 -1.7500135 4.251532 -0.47947133 -3.4876204 1.7378454 -0.9864311 -0.23404206 5.8449244 -0.73795336 -0.8309087 -1.3284826 -3.9616475 0.5373379 1.9835956 -0.19300294 -1.3364744 -1.6726114 0.7020117 -7.22379 2.3827577 0.16018772 0.14263143 0.8731962 0.50951713 -0.56516445 3.6089942 2.2045891 -1.2877524 5.2409782 0.7769797 -0.5505885 3.515474 0.56575936 -2.01218 1.6780384 -1.4554768 -2.2786076 0.9802341 -3.9123087 -2.3864455 -1.7601104 -5.3406363 -0.11139653 1.9269981 -2.559022 1.5474296 -1.9708475 -0.048215084 3.5718207 1.1467227 -0.43267775 -1.4781504 0.22815077 0.2589748 0.08403109 1.2914819 0.1339389 1.3452276 -2.9136784 -1.8998051 -0.21137288 0.30226374 -2.0943327 1.3975673 0.61498904 -1.265247 2.8701792 1.271225 3.0689104 0.9791744 -0.55955076 -3.4340837 0.008836955 2.1023233 -5.275857 1.2472757 -3.2009752 -0.33195037 -1.4221948 -3.6065996 1.3028381 -2.9640667 -0.95665526 0.2914831 0.9837023 0.2895632 1.8680477 0.93115693 0.0022699982 0.62640435 4.9183626 5.888563 -2.0000749 2.877115 1.9614747 -0.282093 -1.2003405 -2.4417443 -5.664958 -3.6613178 3.0264156 1.9631646 -3.43923 2.9002674 0.32408863 2.8311877 -1.6856683 1.8046185 1.1770788 3.761574 -1.5795257 1.5021398 -1.1166201 0.63723403 0.6529124 0.55237603 2.2891943	Indol-3-ylmethylamine is an aralkylamino compound that is indole substituted at position 3 by an aminomethyl group. It has a role as a metabolite. It is an aminoalkylindole and an aralkylamino compound. It is a conjugate base of an indol-3-ylmethylamine(1+).
9548712	3.0443258 2.6638408 1.1283495 -3.2360308 -2.4312646 -4.925844 -2.338509 1.6534679 -3.0023203 2.6549044 6.0412803 -2.210013 2.8716004 -0.17304587 0.78713304 -2.6262167 2.7546642 0.6776609 -5.076438 2.7696464 -1.5316584 -3.7351744 -1.0267416 -4.6269846 -3.1023462 0.56860864 3.9592352 5.625023 -2.28148 -3.7435434 -1.975239 -1.5349 -0.48285815 2.5935647 5.266851 2.88976 1.4074336 1.5226963 1.7532147 2.8049638 -0.27651656 0.012747526 0.1623829 -0.43302807 -1.2029247 2.6385663 -0.32253474 -0.85664237 -1.7736143 -0.94631016 3.4494593 1.4914676 -0.1720911 2.1625192 0.065822445 0.08753481 -1.5313903 1.3113464 0.7261313 -1.2600355 1.1769572 -0.12641984 -0.6436939 1.8812963 -1.2308248 1.1935508 1.9455985 1.1575129 3.195088 -3.445242 4.0898604 0.97183937 -3.7182047 -1.2681892 -2.4538414 -1.3366055 -4.8180094 2.0932186 1.6242499 3.327591 -2.020243 -1.9194726 -1.1125087 3.267243 0.95939904 -1.3381832 -5.082806 0.016092852 1.5174446 0.041106578 0.6206595 0.6555153 1.5111411 1.764775 -1.6033835 0.22500426 0.0035513788 -1.8659422 -2.6329753 0.22957891 2.1139734 -1.541034 -2.3008478 -1.527912 -1.3638107 1.6293468 -1.2857924 -1.111636 1.1205977 0.92519283 -0.3797647 -0.8256789 -3.9750328 -2.7786674 1.7464608 -0.8690813 -2.0776038 3.5631554 1.8268406 3.3750474 3.9131868 -2.2379856 2.6575046 -1.1351603 2.0654624 -4.2658854 3.63239 3.2866147 -1.8611789 1.3702825 0.82683134 -1.6507792 -3.9663355 2.1642625 2.6250424 -0.2814957 0.84283394 -1.4322003 5.4553905 2.5053005 1.0559103 0.342476 0.5535978 1.9538429 3.1134815 -6.141642 -2.3891597 2.8421152 -0.0057480633 -1.1884589 -1.5929494 -0.29080516 -1.9658648 0.15286416 2.3266695 -1.0766168 -0.0060478896 1.7670176 3.946983 -1.1723096 -4.4968657 2.854671 1.6540871 -1.6287702 2.298152 -2.036701 2.5819476 4.7642674 -2.0769088 0.30253062 -0.6828871 4.4357414 0.073859885 1.9974613 -1.1864607 0.9643495 3.7345634 1.6187725 -0.31967127 -1.1067805 2.8696337 -1.6812367 -4.6493917 -0.4505935 0.68604517 0.11488894 -3.7608995 0.3150907 -1.038588 1.0444373 3.3014693 3.6287613 2.2205434 -0.5622716 0.62644553 2.6883297 5.1949615 -0.6506748 1.8682013 0.3490698 -0.666629 1.0297334 0.52796173 1.4688866 -1.093239 -1.774977 2.356682 -1.9400305 2.5082078 -0.825382 -0.8703872 1.4094571 2.3881183 -1.5461344 3.8674278 -1.8929381 -0.6148974 -3.592043 1.6050205 0.258139 0.44498125 4.0884924 -3.871769 1.8579214 -2.875648 2.140337 -1.5619878 1.2788911 -0.3671383 1.4407095 0.8724881 2.357264 -0.45018387 -0.84664017 -0.03147693 -2.12824 0.4184523 -2.9457116 -2.9540637 -2.928406 -0.8025197 -0.49157366 -1.3378344 -1.3867893 0.28529945 1.1140708 -1.2570498 1.4284867 -1.6954712 1.2929646 2.7977142 1.6117818 -0.6231134 0.54531056 -0.4679575 -1.6389642 3.6443024 -0.9194459 -0.9052363 -2.888327 1.2535841 -2.9862154 -1.0320956 -1.492091 -1.5742017 2.1821454 4.4366946 0.12751962 1.8680776 -1.4879372 -1.1725297 -0.5086009 2.4905195 3.146245 -0.82750744 2.6120079 0.3364952 1.0985671 -0.69487363 -0.81650066 -4.165699 3.5726006 -1.3177717 0.06825118 0.19696105 1.1700163 1.2238905 -0.5507865 1.3670713 2.11628 3.2821326 0.24452808 -0.11641605 -0.56414676 -0.87390226 -0.86155576 -0.7236225 0.65733975 3.3021116 2.0532832	(2E,4E)-5-carboxypenta-2,4-dienoate is a dicarboxylic acid monoanion that is the conjugate base of trans,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a trans,trans-muconic acid. It is a conjugate acid of a trans,trans-muconate.
71230671	-2.5916357 6.4588633 -1.6151848 -2.797494 2.669153 -6.7741623 -12.522463 3.4071684 -3.4095573 4.896438 8.680246 -5.7918806 1.1634865 10.741066 2.0388968 1.0511173 6.582811 -0.30126357 -15.192955 6.168406 -12.277573 -0.5314586 1.1357801 -9.953979 -4.8724375 -0.5180262 -0.99640024 9.774601 -0.40335608 -4.897572 -1.359733 2.3224897 7.7049627 7.363015 -1.2880763 4.3930063 11.498341 2.2726054 -0.054766655 -1.638813 -6.18337 -0.51782495 2.924612 -6.038322 -5.8201346 -4.4105625 10.755446 -7.085503 -0.5025905 0.87789714 8.278699 4.378838 9.353478 0.63506484 -0.49836913 4.455409 -2.8040185 -7.433937 -6.9117107 -2.7641556 2.2478967 -1.9725797 1.4638326 3.794762 -0.28697062 0.51576126 1.719692 -1.3199117 1.5646454 4.426144 -2.471966 5.1473336 -0.8754914 3.3051724 -4.7625136 0.328165 -1.8527625 5.068488 10.952088 4.019743 7.65349 -2.1587117 3.6866457 -0.8054606 0.011483744 -3.6223154 4.7656574 1.3605069 12.028555 -2.165064 -6.322138 -13.315605 2.7265391 0.23951213 2.0413914 2.6957123 2.4390383 0.95759386 -7.1408772 3.1697578 0.43843928 -0.8021775 -2.0908818 -1.790095 0.086392224 3.6808367 0.540829 1.2891413 2.156641 8.037563 -5.394453 -5.8843265 -3.805875 -6.6235785 2.6560092 -4.401991 0.21424744 3.3869839 2.2453918 4.748943 4.9471707 -6.8699965 -8.428089 -2.644764 5.395678 -7.3400197 9.729635 9.324405 2.0484579 5.7322736 5.3473115 -2.4765198 -12.944852 5.412444 10.037117 7.2228117 -1.6770405 -5.8128963 3.314183 3.5928786 -1.0686777 2.405435 6.2630916 7.1134524 12.822778 -15.272909 -5.012134 7.402322 -10.594112 3.6774452 9.071976 -8.729955 -10.851789 4.9350696 -2.9193735 -1.0758729 5.9218383 4.0604653 2.1666465 -6.254093 2.8175492 -1.6733742 -7.9089427 -2.3193684 -0.035601035 -5.8568044 17.324093 4.1638813 -4.483944 -4.532431 -1.2087685 -2.3811908 11.715059 -3.056732 10.2772255 -9.3482485 7.242469 -3.3197486 -6.040263 3.9775476 11.108961 0.01830765 -3.5565093 -3.5546906 10.389113 0.32694915 -10.096071 3.300873 -1.5642483 -0.02960436 16.694393 -1.058141 -1.3886483 -7.3273053 -1.5785284 -2.0961466 0.9543153 -5.356187 -2.5469162 1.1349252 5.293478 -8.02457 3.6064932 1.097257 -1.3164135 4.019432 -3.2410295 -4.6131744 9.641767 3.7695436 -2.0657942 9.558874 4.035481 7.933415 7.972273 6.4262543 -4.375477 7.7006073 -3.8907006 -1.9435074 8.534152 -16.204302 -10.619359 -7.1839557 -8.727559 -1.8056084 5.185219 -4.278206 6.055965 -4.300999 4.564931 15.986201 3.9589055 -2.808155 -2.885709 3.2961297 -1.5250915 4.7009964 1.514602 -0.4550591 1.7667105 -4.920191 -3.347501 5.4113135 -0.69989574 -0.1676692 7.282472 1.878278 -9.961744 0.7595511 3.039587 11.692481 12.901443 -1.1946752 -10.954573 0.67121184 2.8948822 -8.300217 0.14715216 -6.4887676 -3.965601 2.7374823 -5.3737764 3.5288112 -8.563252 -5.242713 -1.6784031 0.4684041 2.0320282 4.827547 4.2568836 -2.3222063 3.4779034 8.355515 19.840803 -8.860854 2.603592 6.0378165 -2.87333 -0.9727997 -9.7706585 -8.166007 -10.970558 8.033973 4.122339 -3.059686 0.6237439 -8.75292 2.5273051 1.258708 6.0794425 5.3558764 10.030722 -6.0971956 4.3522525 -7.418227 0.8380275 9.543104 2.9359174 2.8934722	2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-ol is an aromatic ether that is diphenyl ether substituted by a 2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propan-2-yl group at position 1, trifluoromethyl group at position 2 and a chloro group at position 4. It is a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, an aromatic ether and a member of (trifluoromethyl)benzenes.
45138699	0.07374765 14.668475 -4.5370793 -3.7878397 3.7894063 -13.507872 -10.090373 7.955039 -1.4452305 6.3134723 11.410159 -7.9658685 -3.4675422 17.29406 2.9186535 -0.40868708 10.976314 -0.2768643 -21.987658 14.055535 -16.369024 -7.6028304 -6.4394684 -10.283281 -7.3890805 -0.96202064 -1.4256457 13.022401 -2.8117504 -6.8473196 -1.5875729 3.3922133 7.983559 10.610512 6.7697296 7.471007 9.677874 7.599349 -2.7388048 -3.6759477 -9.128542 5.613957 1.3877897 -7.8671308 -8.791761 -3.9348788 13.941313 -7.638204 1.2540588 3.875042 13.41421 0.33102214 9.5226555 2.9228384 2.8154657 0.72710615 -3.2377324 -6.5459456 -12.208053 -3.833852 4.328997 -2.2945554 3.6338284 9.127459 -3.0726843 4.436462 -0.043437928 2.7018828 2.326775 4.516893 -1.2547243 7.0641136 -10.547425 3.7872326 -2.6121507 -2.7190192 -9.320023 11.423557 12.737235 9.197607 2.046268 -6.5868635 1.4695994 2.7195365 -0.7706599 -6.722523 8.056674 -1.8665032 17.341871 -5.813615 -8.846822 -12.199593 1.1338838 1.4825058 -2.4511023 3.5459354 6.8171544 -2.4233441 -3.8156576 2.9123294 4.187938 -4.1197147 -9.6412115 -4.2097015 4.408644 2.5711076 -0.27428126 -3.4890916 2.3992324 10.429916 -11.065023 -5.588026 -3.324918 -4.6703477 11.048468 -10.617 0.12362343 2.726264 5.6989245 8.486577 7.586085 -2.7193255 -16.979633 -1.9587065 11.788726 -13.59064 19.28674 12.03496 -2.0852249 9.07718 9.430798 1.883178 -21.278564 12.468891 20.003508 6.6347947 3.0181024 -7.2176313 9.19749 12.494301 -1.2803588 -0.26130646 0.7820478 11.280156 19.462858 -17.014307 -7.577597 15.348908 -16.597574 5.600559 15.60353 -7.9858723 -19.701761 5.8204913 -5.09374 -1.404993 12.707108 8.14633 7.555609 -13.215496 -4.5835614 -1.0076324 -15.967065 -2.301487 4.3204775 -9.543102 25.87114 6.7922373 -9.748309 -7.4743447 0.54861957 3.419035 15.620499 -3.2800386 6.019967 -10.578366 13.469861 3.8582861 -3.8739603 4.6526904 9.279054 -0.7815926 -9.367102 -3.0571253 11.211372 -0.8895185 -9.534969 2.8553057 0.15088445 0.06970064 19.431229 3.0691428 2.1353538 -8.135439 -6.6644187 -1.449048 5.0272527 -4.712083 -5.4500675 2.0984528 0.27223843 -12.39583 6.468947 8.399167 1.9022163 7.659007 -2.0773656 -2.7751849 12.534026 10.920621 -0.5489499 10.4579735 2.3499234 5.6784983 8.65809 6.3319817 -4.388656 7.873678 -1.2943008 -4.4206014 2.8707914 -16.254183 -11.681327 -4.704894 -11.8917055 -4.9477334 4.943329 -4.0842643 2.7029085 -5.006849 1.1061969 17.753 3.2550886 -3.038945 -5.3709936 1.9805412 -0.53144795 1.4596142 -0.562247 -3.8150806 1.9988215 -7.1135387 -8.012034 2.890561 3.1394188 -4.331412 6.959742 1.4397311 -8.424541 -0.7032674 6.8461323 11.732388 11.428971 0.9441184 -9.22096 3.8143706 6.81946 -14.11379 0.64996356 -7.13907 -6.623968 -1.2583493 -9.587567 2.7676675 -9.565728 -5.5201197 0.6278448 -1.3144474 3.8080769 4.436797 4.85748 -0.46530247 6.8895426 4.361152 23.234228 -6.6357746 1.2979598 -0.40086526 -2.7419271 -0.10048947 -12.182349 -12.199285 -11.858629 11.308247 6.0991445 -10.0045 2.0478773 -7.7516394 6.9723806 0.0487322 4.9031706 -3.521712 14.56644 -8.680543 2.4798565 -13.916919 -0.8328361 7.5638995 3.0295472 9.700224	Sonidegib phosphate is a phosphate salt obtained by reaction sonidegib with two equivalent of phosphoric acid. Used for treatment of locally advanced basal cell carcinoma. It has a role as an antineoplastic agent, a SMO receptor antagonist and a Hedgehog signaling pathway inhibitor. It contains a sonidegib.
102571759	-5.2879953 34.133904 14.880522 0.6424724 5.1764917 -78.03291 10.482009 3.006704 46.859352 16.583471 0.54195344 -20.582947 -34.874218 27.9488 19.484612 -11.398839 20.128208 -29.146084 -93.546 45.952885 -23.81223 -57.09974 -45.173206 -18.778093 -39.54998 10.31273 7.9365263 24.09118 4.854595 -22.686422 6.276982 -3.6475089 13.136924 33.55649 66.34691 0.3044761 -15.54842 40.091274 7.69329 -2.2324288 -43.970345 17.196312 -9.61261 1.9177463 -15.713478 1.7989532 -0.63493437 22.656902 -4.524385 74.15217 30.164465 -11.738779 37.04174 7.261481 60.34746 -0.60504293 -15.231286 33.06539 -17.66049 -10.275445 17.200754 -29.33908 5.2537932 26.3729 -22.030796 -0.08127028 14.564527 14.312025 0.33536577 -27.564009 2.7378366 19.101246 -39.42636 20.486181 3.4880142 -20.887722 -64.440315 44.414875 -5.219628 9.809557 -31.85513 -28.073065 -19.102503 8.874761 16.381287 -7.224733 37.81537 11.314157 30.656408 -15.036808 -6.006818 -2.6215024 1.2367204 10.437898 -7.950576 -18.2788 37.97766 8.190295 4.1174655 -13.602325 37.695347 0.9032475 -53.44603 -3.016369 31.504309 13.814419 -0.11067954 3.8678496 9.822627 20.633324 -28.266052 21.3526 14.127503 -6.9535165 55.79562 -33.69207 -17.34138 15.517204 40.28915 28.945402 38.055134 12.209661 -51.04317 -12.544538 23.707615 -74.58425 62.048813 31.944288 -45.251915 32.82309 1.5856464 15.620865 -45.8038 61.230335 84.34469 16.823309 25.769318 -11.7667465 57.062946 51.779392 -28.1586 0.48098427 12.65196 16.696259 85.365585 -29.81901 -28.86393 63.83022 -48.828865 10.944981 38.481274 15.806259 -39.803635 12.218086 -2.6416423 27.111963 70.00279 41.230206 74.436676 -17.492725 -67.69214 4.616935 -36.798466 -1.4435501 22.563053 -12.307654 108.32126 27.321918 -40.913967 -1.8167295 32.136543 42.957573 33.45103 -11.593315 -12.144117 2.7874663 51.601982 44.27637 -7.2225747 -3.8945262 -40.433666 8.777517 -37.381298 -0.74252623 8.505997 -12.500778 15.203105 -32.84783 11.280135 -6.7795396 25.170504 22.57085 11.104617 22.607485 3.063407 30.354498 7.484145 2.378467 2.787763 7.320636 -1.6723003 -7.959697 24.235155 50.016674 22.973698 -1.8048859 -10.373774 2.2840729 -0.38060302 34.2883 9.701232 -9.933767 -30.45968 -14.677639 -19.960964 31.452785 -9.158623 4.0828166 23.502861 -23.280083 -12.527733 -7.085124 -1.621668 35.965458 -15.017462 -39.11646 -38.180187 10.548422 17.7772 15.213251 1.5130384 11.71225 9.893129 7.3418026 -10.906455 4.187895 45.009632 -4.808918 -50.606293 -23.935465 -12.251311 -6.182161 -2.3426836 -8.53055 34.943596 7.843091 3.0630064 -29.279686 -6.639903 -8.447299 12.237478 12.4142065 -22.625074 20.399372 24.174404 34.99182 -2.332734 -58.80063 -25.90347 14.565015 -27.793041 -23.073917 9.943573 -4.254948 10.788318 -17.718271 28.485867 17.022892 33.515633 -8.829587 3.682442 6.1234818 7.480248 -3.7634509 59.245796 55.951202 -6.372524 -31.816675 26.713097 23.777029 8.025184 -15.959736 2.8833835 -0.105022654 35.82892 -36.571888 -19.17344 -17.783594 43.912884 10.331258 16.764235 -24.801682 63.617874 -5.957918 17.90583 -51.9492 -12.767023 -12.001505 31.850233 17.104738	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp6P-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino nonasaccharide.
54692813	0.36949444 3.3063471 0.09778789 -1.9705755 -3.535317 -7.5171046 -1.1740518 1.8112649 -2.7109747 3.8457775 2.300455 -3.8343756 2.9811459 -1.4298685 1.0851899 -2.561122 3.9437935 -0.17180207 -6.6530786 3.605522 -0.82459605 -5.1004915 -1.0241129 -7.5214806 -2.9344232 0.86962986 3.43689 6.1437116 -2.846723 -5.9469633 -3.5784178 -0.5866194 1.5677884 4.5848913 3.8003137 5.2494946 0.12190792 3.8592799 2.501698 6.4472003 -2.6624794 1.5604692 0.7060769 -0.60193473 -3.6966372 2.5635936 -0.0011829007 0.028496593 -2.1870997 0.5042569 4.803665 1.7393856 0.91276723 4.0408587 2.6597211 1.6028496 -0.7995567 0.6533169 1.3235023 -2.2638009 2.3062031 -3.7512631 0.15370339 3.9925196 -4.3282576 3.010266 2.3787727 1.3735232 2.8478127 -0.8286488 5.640017 4.183664 -6.2775826 -0.78987163 -2.9048266 -3.0206282 -5.738215 1.3023396 1.4674606 3.3130932 -2.6709495 -3.7713847 -1.1751945 4.1799364 2.5371354 -3.0258484 -4.4589133 1.8598891 1.3159482 -0.019694936 -0.29178828 0.21885054 2.557514 4.4284353 -0.8715371 -0.0122419745 1.2134284 -4.04574 -3.5870144 -0.9496075 3.279036 -2.0244942 -4.3173327 -3.563243 -1.786212 -0.12921485 -3.751413 0.5440572 0.5013636 3.5306501 0.65590054 0.29693237 -5.3312836 -2.8270688 -0.32753474 -1.7124476 0.55012494 4.7095284 1.2937104 4.9848514 2.022905 -1.0020528 0.8303275 -2.062918 0.6987249 -3.3601265 5.332799 4.824806 -2.936086 2.1397412 1.9267846 0.27817214 -5.907631 3.020498 5.4361134 0.9698013 -1.4130934 -0.72920156 10.734022 2.4783316 -1.4548281 0.29289672 -0.46642572 4.560165 6.3862867 -9.85605 -4.107321 2.9225848 -1.0495099 1.3747034 -0.631565 -1.6356895 -4.8475027 1.582835 2.6731255 1.014279 5.1981463 3.6213803 6.2818317 -1.6740608 -7.671866 2.5030165 0.7515432 -2.5822127 0.0075102746 -3.1161103 7.7425814 5.187613 -4.0055466 0.38821828 -0.13792251 3.5558243 2.9524488 1.5834284 -0.6004068 0.3954743 7.3818 4.7992854 -1.9644848 -2.928812 3.8113437 -3.7425368 -6.9807987 0.45562482 2.3048725 1.499111 -6.3671994 -0.01993987 0.6193661 0.50763476 5.5743847 4.292164 3.9995165 -1.8742827 -0.7478695 3.0341084 6.969868 0.43464595 2.6192431 -0.8718101 -4.3716407 0.6162491 0.48275527 4.047117 -2.805816 -2.4518404 4.1579556 -1.1826808 3.8704236 1.8401744 1.0627291 2.6116238 1.9240636 -2.5137901 7.077118 -1.2329335 -3.717738 -3.963603 5.8972616 0.43145016 -0.47184795 5.2702785 -5.1121664 4.2354107 -6.2267456 1.8735325 -2.0521116 5.266801 -1.2383503 2.216291 1.2673436 3.0918403 -3.2073772 -1.9261754 -0.027357921 -0.55622774 1.6005911 -2.1210072 -5.746839 -3.046787 0.018133521 1.2979225 -2.2336998 -0.18812026 0.44886085 -3.2323208 -1.407463 -0.20567828 -4.1012855 0.15632844 5.561021 1.5614094 -2.3951504 1.4149165 -0.6657413 -1.2103913 4.332318 -1.5327737 -0.077557676 -2.3903024 -0.24879995 -6.4114194 -1.2606949 -2.1963513 -2.2539887 1.6219054 5.0147257 0.055234317 1.977967 -3.5523348 -2.8784454 2.0031781 3.8818767 4.6924944 0.36582232 2.0529459 -3.3186026 -0.39612365 -2.2422245 -0.8385238 -4.6079693 4.0200624 2.2933724 -2.625786 0.0638185 -1.153141 1.0853457 0.4246387 2.3348386 1.1646574 6.9288454 -2.215028 1.6140125 -1.0853803 -1.2828481 -3.1260352 0.830451 0.4014186 6.824027 3.422958	(2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid is a 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid in which the double bond geometry is specified as (2E,4Z). It is a conjugate acid of a (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-).
135911933	0.33648986 13.685379 -1.9230723 -0.487232 1.9810386 -12.893289 -5.438312 6.48341 2.3253467 4.3381214 6.4759645 -9.456073 -1.420941 11.1120615 2.3915398 -3.6315324 1.7475438 0.33837587 -19.488321 7.392276 -10.051234 -9.236891 -9.37818 -6.9237475 -8.166371 2.9824667 0.13738444 6.2341247 -1.3680992 -6.6126337 0.35604683 -2.0926988 5.7381806 9.65344 10.084498 6.4393234 0.78692234 5.5052423 -0.008988857 -2.4381585 -5.0509806 2.5151873 -3.030675 -5.0400915 -5.4628797 -0.5587627 6.9146705 0.15171735 -2.0094173 6.2906823 10.825049 -2.8312683 6.913536 4.9876485 6.2421427 -4.4614143 -0.78736615 -3.8073947 -8.858904 -2.5379577 2.6112263 -1.0135195 1.0763128 3.7811792 -2.716327 0.26560718 3.1225996 7.1986246 -0.9653284 -2.3822377 1.7352692 4.165559 -9.320505 -0.88724697 -0.4510113 -1.3330959 -10.048908 9.109713 7.8553557 6.2236614 -1.028191 -10.483178 0.5934202 2.7773883 -1.3703114 -1.0284841 8.177679 2.6801248 8.773427 -5.581482 -3.4746354 -4.286644 1.5445387 0.041407973 -3.9884768 4.2638907 6.911663 -2.5431278 -2.215466 -0.24189019 2.4447098 -2.8917265 -12.687322 -2.3778193 7.7919364 -1.5674818 4.1690097 -1.6785012 3.0482602 6.2518477 -8.62164 -3.2567172 -3.5156696 -3.6689856 15.563251 -4.6640654 2.3916705 -1.5379714 7.011287 8.793947 8.976498 -2.4375753 -17.576735 -3.415287 10.540565 -11.398171 15.668816 7.849317 -2.6894414 9.991474 7.021341 1.568309 -12.993917 7.454601 18.63671 2.9684558 5.6019697 -3.5411348 11.450389 12.4663515 0.075490266 -5.3052773 1.6903219 10.014301 14.912693 -4.8783035 -4.192271 13.146815 -11.953617 1.751131 11.399486 1.6916962 -21.221207 -1.1423863 -2.3676753 -0.070105344 15.963681 5.419519 6.5946403 -10.202362 -5.9908667 0.61901397 -13.19281 -3.9174945 8.423795 -8.504119 17.099222 6.783679 -7.1584234 -3.8435838 0.48097527 -0.09205696 10.405832 -7.2203584 3.2009103 -2.5874014 8.96743 4.8803544 2.8817039 4.2325053 -0.31015575 -1.4800851 -5.622178 -4.0832357 6.7966228 -5.028876 -0.5630811 -0.3556309 3.5488172 -3.1471837 10.983918 4.538112 -0.42938715 -1.0980732 -8.278278 3.3392038 2.865064 -2.2881074 -2.6179574 -2.0355027 -0.03965226 -11.2178335 6.574 10.141709 4.835127 4.9634886 0.6891641 -4.317581 8.696984 6.6950808 0.91185343 8.441178 1.8758223 3.356231 4.4686794 4.8111863 1.4212954 5.926442 1.1781647 -3.778871 1.5832767 -16.99051 -7.2504134 1.5574361 -10.415073 -7.80158 3.4431376 -7.783577 2.3865492 -4.6909285 -2.7130368 8.545541 1.3426718 -1.1432678 -1.685082 -0.05389656 6.8851156 -1.0702668 3.2477536 -2.6804552 3.124557 -9.132086 -5.59239 -2.2138355 4.541691 -2.5913064 4.318167 -1.1207097 0.7976396 2.4071136 7.830834 5.014958 3.1498396 4.6866126 -2.1972258 5.421407 3.8101983 -13.463504 -2.2343972 -4.378458 -3.757665 -5.4257474 -4.9979615 4.7427635 -6.139084 -1.1813282 1.4214965 2.2343857 4.531195 2.984589 1.7554651 4.69379 3.6400127 1.4760689 14.154467 1.3767425 7.002236 -2.6412058 3.2208834 1.287967 -2.3740945 -9.680169 -4.009071 4.643519 8.406305 -8.880798 -1.7704663 -2.6624408 7.2155704 -3.2815144 2.448293 -2.4830694 12.5093155 -4.020984 3.0001857 -8.126531 -0.51388645 0.3387823 1.5002228 5.272675	N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate. It is a conjugate base of a N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate.
5460982	3.4400759 3.5648766 2.183812 -7.4601197 0.8395108 -4.182019 -3.049206 5.7382574 -6.3040376 4.60099 6.1548953 -7.5489306 2.2332356 -3.1314247 -1.9797896 -5.158755 -0.65535474 6.1248484 -8.357489 -1.1114191 -4.9524145 -3.3319867 -0.08329646 -13.3351755 -2.4370704 8.29697 1.144181 9.356228 -5.668516 -5.8936844 -0.10581222 -6.027762 -0.6844562 6.015878 7.81412 5.8857503 -4.4746184 13.954322 -2.2025619 8.399388 -1.7189572 -10.140146 -0.15109949 -1.7510133 -9.873805 1.2433833 -2.517641 2.6698906 -1.4521799 5.2630105 7.511275 3.973606 6.9327435 6.6479344 4.129738 -7.484408 1.4204786 -2.0173154 0.8621994 -3.15814 -1.1229534 -10.399658 -0.32740194 12.308084 6.5086875 0.57692885 -0.629487 -1.7576021 4.248428 -4.173526 0.94440496 -2.1768615 -4.782647 4.637411 -2.712928 0.7656733 -0.765586 5.628061 1.757895 0.8647876 -6.305127 -2.1524148 0.75053966 7.367748 1.81179 -0.12974074 1.9183415 3.107439 10.620579 -6.3163123 2.3850734 7.4093847 6.462728 -1.7805686 -0.27972642 -1.3422259 1.1781442 0.0035071 5.1595674 7.1123357 5.196768 4.0270467 -5.230406 -0.86435163 -9.647622 6.077832 1.78835 0.72181034 4.7717595 8.656614 -4.78458 6.0647297 -9.184857 -2.1357322 0.6643828 -0.38663995 -1.5127325 3.6987817 6.3975167 9.91847 13.051649 2.8361588 -4.650484 -0.5547222 4.1060925 -15.624308 6.553198 11.070088 0.57061183 6.714016 11.790544 -8.480706 -3.7631178 3.2149925 6.5304174 -2.8938098 5.197479 2.205194 13.659987 -0.100634314 -6.430194 1.582047 0.89250255 5.4951153 10.363478 -15.4360285 -4.9580703 10.609394 -8.181527 0.9537041 1.8101414 -0.538209 -7.855862 2.3918145 -4.9157453 3.300583 5.10999 9.797325 14.543405 -0.6560452 -11.141454 3.6622975 -4.9375772 -7.656109 8.150352 0.32205582 4.0381684 10.161687 -4.787117 7.7607713 3.6490095 8.128786 -1.4711682 1.7898444 -1.9874276 -0.45473188 12.778435 4.3750453 -11.092136 -12.272388 2.1204865 2.0111334 -4.3074417 1.3943266 7.3944645 4.231845 -3.0830112 0.60051453 5.1597004 9.56797 2.4567661 13.398341 -3.137564 -0.7130567 -1.3194623 2.5266192 1.8349794 7.003523 5.675772 1.5004624 -6.935276 -0.3884358 3.6021163 3.4648883 1.3709542 -8.252287 1.1806129 -0.14502788 0.86564064 0.28767395 -5.2160845 -0.078048885 5.7114024 -10.195955 2.0564377 -3.2656076 -6.7250366 -3.565555 8.319373 -3.5974936 -3.464319 6.875317 -5.939206 5.0712743 -18.64726 2.5826473 -4.7249584 -0.43455333 -6.9457474 6.9385366 0.26239508 1.688338 -5.282796 -4.610799 1.3420143 0.53840584 11.749855 -0.91128856 -4.1121798 0.34089047 -1.0370752 -3.2096617 2.7646084 -2.5631378 2.7445557 3.74313 2.3838778 -1.3497982 -4.5256767 8.753424 7.133585 -1.242921 -1.7081306 2.6323164 1.8180488 -3.326755 7.5038776 -7.215093 -7.4137735 -5.6610947 2.4971561 -6.012465 -1.2069268 -4.2490864 4.7766647 0.886183 1.197975 -6.977904 8.258088 -3.15267 -6.1334844 -3.65097 2.6747613 3.7232037 -0.68330675 11.291818 -2.814063 -3.111652 6.6048055 -5.341025 -6.4115243 0.18752109 -3.7158203 -3.2885196 8.655831 4.9718246 1.9255672 -1.8179189 6.635876 6.546002 9.1623955 3.1742883 5.349904 -0.07423355 3.5983655 -6.0063534 5.78177 0.17586188 4.392973 4.8640394	Cetoleate is a straight-chain, monounsaturated fatty acid anion that is the conjugate base of cetoleic acid. It is a long-chain fatty acid anion, an unsaturated fatty acid anion, a straight-chain fatty acid anion and a docosenoate. It is a conjugate base of a cetoleic acid.
91850470	-4.6730447 10.485392 5.7153416 -3.705738 -2.4561553 -22.354097 -0.5424628 -1.3992087 8.94136 2.399479 1.8545909 -8.4865265 -11.0326395 9.939029 3.0733445 0.29076958 4.0693765 -8.294725 -28.494173 12.593477 -9.342423 -16.03306 -9.267586 -6.43275 -9.874345 3.8746607 2.107212 7.438773 2.0295432 -8.071066 4.238079 -4.729049 0.32975337 9.395881 19.31684 2.1525018 -6.331968 10.860539 -1.0271367 0.7647243 -11.287387 0.7145055 -4.087231 -1.1652414 -3.9936054 -0.4586777 -0.89484286 7.847964 -0.86249614 22.269102 8.682771 -1.3863924 9.121918 -0.6377986 14.099016 0.6556875 -0.5943612 10.744404 -3.9828563 -3.1087327 1.6155319 -9.855393 4.6145663 8.359191 -6.0455446 -0.26838362 6.401651 4.4209423 -2.0476182 -7.893205 0.15345988 7.53084 -9.248088 4.2508464 -1.9860913 -5.227738 -15.16499 12.213919 -1.2927203 4.436185 -10.835319 -6.988608 -4.1163006 4.078727 6.098348 -4.65529 10.1894 4.202531 12.067424 -3.0351872 -1.5707401 -4.294663 -0.94839114 2.436518 0.4326107 -0.03343427 5.3259935 5.6226544 -0.98270416 -2.5037713 10.787399 -0.5893592 -12.697565 -3.6083083 8.005936 1.6750313 -3.2698407 6.343749 0.6612228 2.9253685 -7.7412057 1.2224677 1.70516 -3.0033426 14.298902 -9.856737 -6.3204618 6.4881597 9.982237 7.9214506 9.774073 5.0341144 -13.698179 -2.7917783 4.5299864 -18.683744 16.312033 11.750867 -14.11758 6.6522193 1.1943908 5.1143627 -12.068378 14.2976055 22.16753 2.4666834 3.102739 -3.31368 18.695484 10.868454 -10.146161 -0.0093328655 3.989479 5.1940136 23.554653 -9.753206 -7.3741584 15.541422 -12.17402 2.3069725 8.928225 3.6492226 -13.441357 5.5550756 1.0204583 6.2910957 17.560211 10.144056 19.766565 -6.266633 -17.100546 1.3983703 -7.148997 -3.5396168 5.346016 -1.2252665 28.778536 6.2160697 -7.599492 3.0451407 6.8891015 13.436274 6.924755 -3.521563 -4.949201 1.4229357 15.509882 14.257029 -5.693126 -6.076183 -10.693902 -0.00037944317 -11.584826 2.7473521 3.071307 -3.3276737 4.33233 -6.363744 5.3885746 1.249344 7.964362 7.8429785 2.1558623 3.6823838 2.0096562 6.8876967 3.0168405 2.7951498 2.3186836 0.4060254 1.9923799 2.0660532 7.508823 12.459095 7.768672 -1.257703 -4.4621806 0.23314567 0.81613195 6.423285 5.291073 -3.6631398 -8.367403 -2.3807843 -6.635272 8.535615 -3.171522 2.1712894 7.198069 -7.4037395 -2.821898 -1.7121972 0.68361175 10.40058 -6.6547594 -8.469047 -10.1403265 4.2239327 1.6931137 6.223584 2.1340423 2.96856 1.3630809 2.7322242 -0.4898215 -3.050863 10.552775 1.2986673 -15.158813 -6.3180046 -4.246757 -3.3250983 -0.83182704 -3.305203 12.86507 4.1612926 -2.0726657 -7.256562 -3.636724 -0.9230121 5.4510627 4.4964523 -5.0381255 7.423006 7.614699 5.103353 1.4944986 -13.608766 -6.2399297 6.9463015 -6.27125 -5.4558663 3.4045455 -0.12878034 2.700678 -1.972151 8.225949 2.8494263 10.073697 -3.9339533 1.5618515 -0.9149917 -3.6432297 -0.90429556 17.641348 17.59116 -1.4558825 -8.209451 5.9861755 5.1630216 -0.40121084 -2.3608165 1.534991 1.82924 13.293147 -6.8433504 -7.528931 -3.3530436 13.341406 4.9274716 4.3627477 -6.0540695 19.294104 -7.5741096 2.0569134 -16.789358 -4.636284 -3.9408684 8.339004 4.522484	Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-D-Gal-OH is a glycosyl alditol that is D-galactitol in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-L-fucopyranosyl and alpha-D-galactopyranosyl derivatives, respectively.
87443256	9.401728 5.456983 2.1032 -13.74339 -10.909355 -9.457994 -11.2993355 4.9775743 -11.98168 18.050331 22.062473 -8.747057 16.007113 7.11489 8.937114 -13.571698 15.969858 0.66985726 -22.302082 -2.6500416 0.7392049 -10.1299715 -5.0774684 -17.740318 -13.583379 -1.2297627 14.525339 31.446754 -8.794415 -14.160984 -4.1735144 1.6329676 -1.1313457 5.938196 22.52028 10.043049 5.9269395 2.8385131 4.641421 3.8875961 10.496888 -4.024355 1.0233054 -9.194801 -6.0914335 8.904589 -0.7698545 -1.0046046 -1.610979 -0.034926146 13.5545635 0.775852 6.973873 9.69524 3.7647798 -0.24113435 -6.9857354 -0.18573347 2.7562854 -10.956984 11.24867 -7.026707 0.029168762 17.034966 -4.552392 5.347062 6.468113 -1.4611219 13.105011 -9.420131 13.339877 3.3619874 -22.614735 2.6554894 -6.836986 -0.64003444 -16.397593 8.957535 8.937134 2.1453567 -8.955106 2.9614525 -2.0163004 16.493868 2.756438 -2.3620048 -5.6434917 -7.090901 12.458252 -3.156102 0.8586955 3.251496 14.52065 4.7426143 -1.8915428 1.051829 4.8586116 0.028096259 0.10549787 0.6989188 8.850537 -3.1793227 -8.243303 -3.8472953 -6.7603283 10.207667 -4.699599 0.6627939 9.961607 8.260362 -5.408634 3.699926 -22.862577 -12.852949 -4.2931066 -7.2458687 -10.11799 12.8064375 9.094099 20.341232 15.249637 -2.0074952 20.425785 4.3423705 6.303829 -25.437185 14.444124 13.730859 -3.903044 15.453148 6.8461294 -5.6331663 -16.8645 9.593776 11.523026 -6.8738995 -2.951466 1.6546812 28.188 14.80957 -8.838528 0.13212597 2.9733303 11.720445 12.549295 -39.322796 -10.009725 8.470311 -15.107067 -2.7790923 -11.523737 -3.2435298 -20.191154 13.483479 10.213694 -8.399397 -2.7596793 17.082146 25.078154 -8.565175 -18.274591 12.703376 0.7294624 -13.653268 6.680572 3.9496374 3.3291924 22.440895 -11.371212 1.2066115 3.3516595 23.864956 -4.413406 10.863537 -9.113015 -1.9056513 19.413057 13.49409 -8.110797 -6.3803463 6.172991 -2.4255385 -16.095713 -3.0483065 6.4469295 3.3483 -14.782519 2.1198857 -3.3573966 2.025254 5.546199 17.821459 9.246871 -7.3149967 12.580615 11.380755 16.873587 -5.2081485 10.085729 10.014377 5.263515 3.973044 2.981385 4.835245 -6.1607313 -6.2673545 5.4432974 -11.121777 9.274136 -5.5720572 -5.206893 8.362772 7.737119 -10.281076 9.610387 -3.8608732 4.665172 -6.6206098 9.462737 0.5251405 2.1574552 15.535152 -12.051728 4.1362505 -17.41165 11.02546 -6.7901883 4.8461246 2.078145 9.725918 2.3988743 7.6711273 -1.6537504 -9.195973 3.4121962 -3.9072046 -0.5858751 -12.0904045 -10.171798 -18.324009 -5.701986 5.850691 1.5935225 -9.008384 -3.5147936 13.312338 -4.7977443 1.3728274 -8.93162 13.024014 5.1811886 5.2052584 2.6106563 3.199534 0.30979687 -8.1109295 9.090562 -3.1719542 -6.989721 -6.145774 -0.22500226 -11.935612 -9.975294 -3.4189162 -3.192305 12.927021 14.090005 4.9661717 10.309456 -3.9435918 -8.324195 -8.097156 5.2547264 7.5351315 -5.391451 10.234353 -3.6109824 11.180323 6.603448 -1.2641954 -21.856548 21.16257 -11.823199 -2.1089444 6.643102 2.3300867 -2.5480897 -0.38451818 14.462614 15.703512 13.580408 8.098967 5.219738 2.8990836 -4.789447 -8.770586 0.3391144 10.5413685 7.8515973 3.8997085	Chloroxanthin is a carotenol obtained by formal hydration across the double bonds a position 1 of neurosporene. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a neurosporene.
71306351	10.033295 26.641455 -5.44686 1.898736 6.6866693 -32.314423 -8.873805 16.703205 13.045228 13.390087 13.930061 -18.732037 -5.4882975 24.528719 2.1265337 -3.8914008 9.757011 1.3653113 -40.15647 20.174189 -12.703543 -15.718844 -21.54451 -7.1381907 -16.960495 1.8488283 -5.587118 18.140581 -3.2252884 -16.223309 -0.08086024 4.29887 4.8396645 13.061827 23.305292 0.7826605 4.189418 11.299145 -0.61909443 -12.680374 -10.940571 14.084558 -0.21943401 -4.8244467 -18.194384 -2.1416454 7.7662697 0.28494528 -0.24061418 8.3221855 18.839903 -7.2207828 9.034137 8.793532 13.703766 -6.383867 -7.367458 -7.472691 -15.4579315 -9.255519 8.333904 -7.293157 8.081779 17.51796 -10.426367 -2.4596276 2.1468534 7.6943436 7.3771687 -1.0519319 2.4007337 7.242387 -21.363615 10.13881 -0.8884132 2.312577 -22.271072 20.567999 6.79895 8.678118 -6.883788 -16.423153 3.5327833 5.4681864 -6.3452454 -3.139478 18.872688 6.747918 17.718662 -15.272263 -4.8292904 -8.228952 5.994668 1.9383523 -10.264186 0.8105607 14.983778 -7.48821 2.2017264 -5.028296 4.577201 2.5044022 -22.180603 -4.173865 10.4314375 -0.71351737 8.663684 -7.684389 3.2974224 21.461916 -15.789717 -5.9452295 -5.669715 -3.4441094 26.711916 -6.834593 -0.4194554 -1.3527985 19.184862 10.684655 18.119583 -4.7542887 -33.805595 -2.342408 17.305473 -20.878883 32.009018 17.168377 -5.712323 21.296913 9.048639 7.256724 -24.661177 21.65578 36.721104 2.086359 16.734547 3.211513 17.25886 22.15837 4.5379133 -3.5849555 2.853938 10.475044 34.71036 -7.354558 -9.075676 33.202057 -22.441254 6.7687163 24.195002 0.603943 -31.49269 -4.134738 -6.8521786 13.325896 26.852318 21.817862 20.601694 -15.6383505 -15.133963 -7.8707395 -32.695347 -6.0246162 2.8820486 -15.481536 45.28302 11.86736 -15.053582 -5.863631 11.405424 1.0536892 19.479822 -8.375794 2.6174226 -5.222462 23.193398 5.5675416 9.486122 11.681297 -4.051234 0.99578905 -7.1768036 -6.1450415 15.9758415 -3.5226734 2.3498654 -10.684292 4.002085 -9.699048 20.267773 2.0505643 3.5369582 -2.435733 -7.602153 15.238538 0.7708197 -7.9575515 -8.353015 0.4723716 -4.834266 -14.310924 11.209448 15.000185 15.613443 7.92951 3.1966348 -12.797431 12.44385 13.118067 7.0150714 6.3856773 -4.974769 12.538792 -3.068109 14.860282 3.223461 11.114791 5.278852 -10.145529 -5.7279305 -31.009586 -8.065202 5.9258003 -15.093665 -15.699492 -12.016438 -7.762623 6.1055336 -8.618341 6.5785456 13.255114 2.0854855 5.498893 -9.048574 1.8772466 19.486443 -1.9773692 -4.371163 -10.500301 4.6696396 -12.584732 -9.985267 -0.42553604 7.7894588 -5.1675024 3.3047075 -10.369442 -1.0824461 -3.6175275 12.426309 11.106986 5.9504037 1.3360982 3.071527 19.141777 -2.3049626 -26.931793 -9.7693615 -2.9645877 -7.781439 -2.8696778 -7.515747 5.3935513 2.886289 -10.287066 4.340656 1.668491 1.7672099 2.4169896 1.6869123 10.505066 11.530877 -10.632935 29.100536 11.215655 8.225033 -18.962536 -1.0811137 5.1523714 9.37935 -18.396332 -7.1081004 2.934437 6.5360847 -20.877338 -1.1983457 -13.318895 6.0806904 -5.4673686 0.038209416 -13.062972 25.679697 -7.7349687 3.1795752 -17.070473 -7.1920424 3.3269556 1.2627735 9.779076	Poly(deoxycytidylic acid) is a polynucleotide comprised of 2'-deoxycytidine units connected via 3'->5' phosphodiester linkages. It contains a 2'-deoxycytidine 5'-monophosphate residue, a dCMP 3'-end residue and a dCMP 5'-end residue.
14486926	2.909197 2.2515612 -1.9117028 -1.9921916 -3.5727139 -3.256338 -3.972384 -0.75948983 1.7673832 6.552364 2.053165 -1.4748101 -1.02352 7.946808 2.448672 2.2116334 7.070912 -2.9944284 -4.6815624 4.1826878 -3.482862 -7.6176767 -7.65475 -1.2576506 -4.6249943 0.6358048 0.5662237 8.582302 0.6430011 -2.941898 0.4444823 0.6807288 -1.2596037 2.2488754 6.8843174 -0.4463895 -1.4003699 3.7025135 -3.3607912 -0.12794444 -3.6027188 3.0448341 8.189854 0.4130525 1.086246 -2.710058 1.2451364 -1.7399969 -1.8471841 4.4061923 4.278846 -4.2604265 4.5584483 -0.81452024 3.3039696 4.095002 -0.30759948 5.219283 -0.84522104 0.66464865 3.9156501 -2.3227267 -2.428166 7.194233 -2.7423403 -0.5127394 0.71325153 1.4940772 1.4468348 -2.2917995 -1.1020899 2.9879675 -4.6209893 -0.8281509 2.9331498 -3.7877924 -3.8032386 5.1285915 3.2942924 2.662065 -4.18521 -1.1298827 0.26414382 4.7517276 2.866607 -4.106596 3.2107592 -3.5982335 7.7123847 -2.178285 0.75727355 0.57844067 -1.2177346 2.9058733 -2.0806475 2.5104163 0.066487595 -0.23063192 -2.275477 -2.179213 2.335782 -6.201978 -5.5365653 -0.8952472 3.3118706 2.1837783 -5.42001 -5.0115614 -1.8269749 4.5951743 -4.7772837 1.0214033 1.2760025 0.85029155 3.764355 -5.182859 -0.18502638 0.11244922 4.345034 4.3081646 1.5939507 1.9817892 -1.0152272 -1.5097111 4.9461193 -7.9736342 5.350763 2.473943 -3.810568 5.5671434 2.515893 1.6183289 -8.588961 3.507945 7.347244 2.1668432 1.9763397 1.648874 6.895049 5.826263 -4.259429 -0.15223658 -0.2622035 4.0806975 1.8047546 -5.4689975 -3.057163 3.5669906 -5.0272536 1.524582 -2.938021 -0.80061376 -4.6172595 2.1575527 3.6906261 -1.9405463 4.124599 4.2862434 4.7383776 -3.094348 -5.108657 1.3834388 -3.7948916 -2.4600582 -5.9891157 -0.7983665 4.069063 2.2484615 -4.4733434 -1.0867453 0.65128297 2.588681 0.9356353 1.6252428 -1.2703925 -2.006374 0.6771678 5.461783 -0.20520444 1.965894 -0.55725473 3.5304399 -3.9954064 -1.0893714 3.783512 -1.6298933 -4.4250803 0.16723298 0.6566403 0.96259224 5.3079143 3.8020089 3.3257174 -2.8064952 1.0642756 0.86692315 4.1595783 0.021409824 1.4752945 2.475299 2.1587677 -1.1897514 4.414185 4.925026 1.36911 2.1616662 1.6661325 -0.7994034 1.0712595 4.0634785 0.58519 0.33026516 -3.6460795 -3.0513208 1.6801237 2.1152604 0.46307796 -2.75723 -0.5245256 -0.2580356 2.828025 -0.62505543 -1.997457 1.590106 -1.919768 -3.4882948 -1.8749349 2.201479 0.49455556 2.6075623 -0.10783461 -0.38177964 4.003885 -3.3340316 1.7092348 2.2240434 1.9701883 -0.014747433 -1.100704 -5.888921 -2.320383 0.083443224 -1.7703488 0.6829493 -2.8295946 -0.46007767 0.32992885 2.6592898 -1.05675 -3.4470158 1.2561402 1.7609296 -1.476397 1.3917716 1.0246648 3.7057889 3.9608593 -3.8520758 1.6159357 1.1061785 -6.045787 0.58020204 -3.8660192 -2.0146763 -5.523081 -2.038892 2.0121853 -0.60836 3.6190748 -0.62037826 -1.8835435 -0.021881014 -1.7459632 4.271666 3.1470618 -2.9699624 -1.2183933 -0.68218386 -1.3342277 -3.129676 -7.2670517 -1.4866667 -0.87926817 1.1757138 -0.4208365 -6.6174655 -6.0218253 -0.88270485 5.2430296 2.3870633 1.8755186 -2.3734558 8.000817 1.8637218 -2.7910118 -7.9060893 1.7144216 -1.6601009 0.1859882 3.7016933	1-deoxycapsidiol is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene carrying an additional 3alpha-hydroxy substituent. It has a role as a plant metabolite. It derives from a (+)-5-epi-aristolochene.
5311068	-0.9725349 4.123822 -2.5974348 -2.8103387 -0.10373681 -2.9505491 -5.0868196 2.8250532 -1.3891798 -0.07013053 2.8863854 -4.9684067 2.790634 7.9684052 2.4578536 -1.0365533 0.99401 0.7160345 -7.416722 2.5202982 -3.5666177 -0.9632354 0.18766168 -3.3856354 -1.1689174 -0.34983867 -1.3456243 5.754692 -2.4187582 -3.5714123 0.6224527 -0.7879247 2.3005965 2.7825222 0.9780727 4.22615 2.051934 1.3572255 -0.5323928 -0.06099128 -0.51505554 1.0499269 1.2465873 -4.4413943 -2.2258632 -1.3719312 5.6372046 -1.544589 1.3565253 2.073726 3.7438033 -1.3157561 2.0798883 2.3043418 -1.2378896 -2.048902 -0.03817126 -4.22929 -3.3800385 -0.5982137 -1.9187176 -1.125679 0.96198964 2.1113095 -2.4444976 0.79806095 -1.4201686 2.7688706 -0.8692477 -0.18153112 -0.57845885 3.797594 -2.3805504 -2.6653032 -1.5612073 0.3438844 -3.8555682 2.4394326 4.8881416 6.1279016 2.3253746 0.18241403 2.5947044 2.2066898 -2.1892357 -1.205489 3.29797 -1.8145039 4.5203195 -1.988273 -3.8535652 -2.9480736 -0.34263492 -0.019243993 0.3583414 3.242152 -0.6660893 3.0494564 -4.517745 -0.6970281 -2.775699 -4.0779977 -3.128276 -1.9173578 2.5218124 -1.1316581 0.86631393 -3.4765234 0.40190253 0.8435442 -0.90070826 -4.2282486 -2.637826 -2.699155 3.886597 -3.00305 4.4405236 1.9689219 1.6047275 3.6521325 1.43116 -0.015582047 -4.126181 -0.8377963 4.746855 -5.3677096 5.2061043 2.4214962 2.1328955 1.2665533 4.8768535 0.83144283 -6.2541637 0.04987115 5.1206098 2.234046 -1.1029363 -2.7476542 3.7995207 6.0722017 -1.6026088 -0.88283235 -1.915687 2.8233635 5.9536963 -6.6779814 -0.55154455 1.3779563 -5.417417 1.3138202 3.9135115 -1.4036741 -11.019957 0.74759233 -0.020791084 -1.8325511 2.4421432 0.67641574 0.38102484 -6.173838 0.37937757 0.9283432 -3.765775 -3.207754 2.1549697 -3.7399526 4.498946 3.1307 -0.77460074 -1.5655103 -2.6841538 -0.7578985 4.4972897 -1.0289538 1.33081 -3.5165815 2.1295674 1.6848541 -2.0536451 -1.1963103 5.0135107 -0.50786 -1.9566916 -1.3567003 4.243859 -1.3807954 -5.29717 3.2965791 -1.224362 1.1141267 7.6740985 1.2488891 -1.3767642 -2.9243836 -2.8008919 -2.7511868 -0.36789054 -2.704064 -0.6144014 -1.804848 2.6632867 -5.458981 2.0005634 1.2540749 -1.3152212 3.1646004 0.8084099 -1.5472186 6.164129 3.5460398 0.3942544 5.4536886 1.5750884 3.3613725 2.4783 0.8620421 -0.6491357 4.462494 -0.25513577 -2.0905325 1.4137563 -6.849767 -4.848166 -2.3751087 -5.5692434 -0.2061414 4.449454 -3.1291978 0.98324764 -3.411458 0.5227558 7.228444 1.0214653 -2.852764 0.6605907 0.0517976 -1.4284809 0.88549376 2.4886782 0.39403957 0.75178146 -3.2833054 -2.4887204 0.011900559 0.16326147 -1.7922466 2.6607828 1.3797632 -3.1148136 1.3949865 1.1541739 3.5378797 2.784018 -1.2279273 -3.3057954 0.5961485 2.6929781 -3.1578822 0.55546314 -3.1927001 -0.96095 -0.46486643 -3.9814487 3.1403022 -5.0575075 0.7402844 -0.721875 -0.27793384 -0.16964433 2.5788262 1.3189471 -0.9283054 0.59785104 4.816161 6.416066 -5.6079173 4.306116 3.731474 -0.79589 -1.8806562 -3.739121 -4.472945 -4.070099 5.471049 3.1456218 -3.0883865 0.9680622 0.42305657 2.5003119 -1.7009702 2.4470818 2.219882 3.8209908 -4.3117447 -0.7382752 -3.252282 -0.4486937 1.1211597 -0.60016555 1.4572477	Dexmedetomidine is a medetomidine. It has a role as an alpha-adrenergic agonist, a non-narcotic analgesic, an analgesic and a sedative. It is an enantiomer of a levomedetomidine.
40473141	-0.19653234 3.1854365 1.8061094 -0.6292217 -1.2685753 -9.885391 1.2720301 -0.21385065 5.1617064 1.7803476 -0.6949644 -2.2645028 -3.9770925 2.0184035 0.79509735 -1.0669706 1.3899338 -3.1671968 -8.459468 4.203574 -3.2397394 -6.470139 -4.434998 -2.8775687 -3.4770157 1.767635 1.318874 1.8643504 0.7795613 -1.9598585 -0.2919275 -0.8493422 1.909628 4.238928 7.139382 0.4788074 -1.4918025 3.114046 1.572366 1.8134742 -5.23359 1.3078899 -0.4686502 0.63371223 -1.0904411 0.8439954 -0.07643613 1.9026518 -1.7543589 7.6469555 3.6536374 -1.0597425 4.04349 0.60486233 6.4362435 0.96785957 -1.4861951 3.160655 -1.5457891 -0.0172484 2.2898803 -2.7559268 0.053057835 1.5156236 -2.9713924 0.59808886 1.9342952 2.557343 -0.88132656 -3.6553311 1.4024462 2.6560004 -4.0235667 0.38956338 -0.55183935 -3.67268 -7.0135636 3.7625124 -0.15389672 1.0168097 -3.2570505 -4.9831114 -2.3873138 1.0603405 1.8789284 -1.0408299 2.971677 2.045704 1.6612073 -0.62527055 -0.4848585 -0.73475206 -1.4073344 1.9396727 -1.2258633 -1.4100022 3.8223882 1.3001989 -0.36160398 -2.1668687 3.67845 -1.6268537 -5.6433816 -0.30223945 4.102376 1.2854927 -0.907494 0.4647781 0.528802 0.7063589 -3.3095555 2.148327 2.2401888 -0.9760566 6.0925684 -4.2597713 -0.80552584 1.8638057 4.7113304 3.153488 4.3566394 -0.17934006 -4.5021257 -3.0273738 1.8210748 -7.01883 6.2862372 3.7897604 -5.3835454 2.9461792 -0.013611816 1.7695698 -4.584595 5.3812413 9.099196 2.244803 3.123293 -1.2397239 6.87947 5.0398097 -2.3009593 -0.3459837 2.0367024 2.1201308 8.695463 -2.741786 -3.0859363 5.5533595 -4.017374 0.6049533 3.638301 1.2726998 -3.6762757 0.09737402 0.59164196 2.1109285 7.801967 2.17344 6.5321054 -2.386707 -7.8061895 1.3783411 -2.5884185 -0.8434722 1.7402585 -2.5371096 11.744928 2.9289777 -4.650155 -0.2708251 2.9835546 4.2940536 3.2086027 -0.1875542 -0.6663717 0.7620742 4.280651 4.94388 -0.32896638 0.22280726 -3.3220732 0.77699125 -5.33047 -0.3660759 -0.15816204 -2.5161433 1.0725075 -3.3545702 0.9356419 -0.26755413 4.019015 2.7738936 1.4975641 3.1208582 -0.95263517 3.001969 1.7873286 1.0414863 0.22061974 -0.27132684 -0.2703452 -0.360822 2.3524528 5.9424033 1.435909 0.15625675 0.31257057 1.0074121 1.0417583 3.8283014 0.6861408 -0.41005665 -3.205798 -0.6260282 -0.830019 2.7662783 -1.5205222 -0.5193938 1.7866213 -2.2616937 -0.5836191 -1.8358687 -1.1277683 4.158874 -1.6407498 -4.758308 -2.7313533 0.5161609 1.3093033 0.51812226 0.4182148 1.9641049 0.79412556 1.5039146 -0.85260606 0.3161289 4.448468 -0.5685287 -3.9635658 -1.8918366 -1.6213032 -1.4945385 -2.4541252 0.16803086 3.4955337 0.2964662 1.1443657 -1.3537862 -1.2745031 -1.7069969 2.2956638 1.5657464 -3.6193352 3.2760587 3.0437555 4.3427057 0.9154887 -6.4078274 -1.9726793 1.9099102 -2.8343763 -1.9802048 1.3104658 0.66054946 -0.5082678 -0.76925886 2.7244654 1.5088211 4.082147 0.0048796088 0.015475318 1.0402211 1.6594841 1.8378711 5.903767 5.6234226 0.73725504 -2.7626953 1.339956 2.3921423 0.117203526 -1.6478928 0.5797273 -1.0339392 3.8763618 -3.664215 -2.4598386 -2.1676989 4.6757617 1.8831972 2.9441957 -2.4750278 6.9539886 -0.89933807 0.4822039 -6.556113 -0.79420877 -2.3208818 4.1729107 1.4057761	Poly[(1->4)-beta-D-mannuronate] is a polyanionic polymer obtained by global deprotonation of all the carboxy groups of (1->4)-beta-D-mannuronic acid; major species at pH 7.3. It is a carbohydrate acid anion and a polysaccharide acid oxoanion. It is a conjugate base of a poly[(1->4)-beta-D-mannuronic acid].
11979606	-1.1104327 27.675804 -5.387658 -27.05299 -2.147047 -25.932741 -23.255585 10.719738 -24.706749 8.852541 21.937687 -24.69413 4.354746 19.260721 5.46601 -12.82616 2.2641428 1.007737 -32.71877 17.894398 -29.602158 -9.208387 -8.892968 -25.799345 -10.475426 2.4049594 4.6772833 25.50347 -10.285332 -23.804499 1.7221231 -8.6866255 0.57619536 17.579977 8.363984 18.904959 6.650391 9.635162 -7.609368 11.6312 -10.821875 2.2465923 4.971841 -11.844967 -22.704657 -10.400673 23.016308 -7.905075 -5.3302655 15.182936 27.44315 6.690393 10.923411 13.148996 2.6165133 -3.9020455 8.631433 -9.3480015 -18.920624 -6.1113667 -4.7687974 -12.77881 14.043045 20.20813 -12.8993025 14.142311 4.7184987 4.053346 -2.488325 6.034336 -5.759762 24.3904 -23.945635 -3.5462217 -13.541176 -2.4174857 -19.165665 15.493363 17.80654 31.21813 -7.7037554 -9.333415 4.1886563 13.755953 2.8071811 -10.174911 14.874733 3.526833 38.169365 -6.447469 -11.072773 -18.160751 -5.721481 8.848524 -2.4672008 16.680525 -3.5062792 5.9722595 -21.766682 6.237325 0.20495962 -13.306238 -18.614431 -16.212904 10.08943 -6.423301 -6.5502877 -11.012727 -1.9086753 17.257544 -14.640239 -26.68686 -30.242357 -7.3027525 17.2026 -13.640067 13.867797 16.692719 3.1328433 23.774734 10.083643 -3.8019834 -23.05715 1.3595829 31.079287 -35.755154 34.36877 32.818527 6.8001885 8.571687 37.064293 3.0524936 -35.91142 21.4307 26.182526 0.5258576 -10.011322 -14.383437 21.555138 8.244697 -13.042125 -5.004286 -0.2996286 19.983429 38.657944 -39.275017 -2.7550972 13.780032 -28.950565 4.450507 24.008839 -17.174133 -41.462955 11.647218 -5.88214 -9.878862 15.094504 8.693036 16.288319 -30.204708 -15.374984 -1.8106325 -26.328901 -22.22655 11.564165 -16.556871 46.381165 15.80015 -9.264563 -4.530728 -8.843166 6.9232645 22.79774 0.06012711 4.211163 -22.312979 31.288233 20.000067 -37.885757 -27.428785 30.808815 1.09283 -17.546001 5.4829106 24.115585 6.230283 -19.950787 18.038208 -0.97401285 11.864769 35.242165 8.266557 2.3851967 -21.607243 -11.4044485 -12.11648 7.7926245 6.107667 0.3201756 -3.9535086 1.3236074 -29.185892 7.8053274 15.328295 2.5299516 2.7885637 8.795914 -1.2483724 22.606094 13.948731 5.993074 15.496722 9.767647 9.89941 13.403321 16.506477 -18.06923 9.869252 1.7195461 -6.4999223 8.938005 -24.294704 -22.330402 -7.3511395 -37.637947 2.903683 16.702238 -3.489293 -12.7900095 2.1808808 4.342274 26.853302 -5.2443404 -13.579484 6.0783157 3.2541971 -1.5971414 2.2534251 1.5178809 1.3169546 5.5144506 -12.0537815 -6.0079207 -5.289652 5.057842 -9.4882555 6.369949 -1.8415358 -21.5511 12.321648 15.516378 23.378006 14.006354 1.9938536 -18.764656 -1.8516693 21.426836 -12.439122 4.5669584 -15.772502 -0.3483349 -11.289036 -19.810194 10.853991 -12.60931 -0.10111417 -4.281411 8.625723 12.8204775 9.029838 2.0729415 -6.0807285 3.084959 21.418734 44.073345 -18.983513 6.601143 13.561006 -6.4939995 -4.2331924 -26.88408 -16.189795 -17.078043 29.520216 25.526411 -3.9147687 12.372556 1.3052139 17.925024 -4.323953 22.542452 3.6520035 27.568224 -21.92864 -0.7082032 -27.244616 -0.802145 8.912521 3.0011942 12.425613	Kaletra is a mixture containing lopinavir and ritonavir. It is a prescription medicine that is used with other antiretroviral medicines to treat Human Immunodeficiency Virus-1 (HIV-1) infection in adults and children 14 days of age and older. It has a role as an antiviral drug, a HIV protease inhibitor and an anticoronaviral agent. It contains a lopinavir and a ritonavir.
13505	2.3818521 9.808586 0.09384166 -4.830482 -1.159208 -6.7184005 -13.609109 3.7332644 -9.286039 7.341356 8.8512125 -5.3412323 2.2234519 8.210151 1.7545208 -3.4602952 9.610478 2.8437881 -11.418298 6.4167194 -6.0871973 2.7074773 -3.5996933 -10.457737 -2.7034855 -2.7203417 -2.365573 12.611289 -4.664913 -8.858012 -2.5035043 -0.7990233 0.81527483 4.2690363 2.0456278 1.9701872 7.440659 5.898998 -0.8699715 -0.80802035 -7.2911186 2.1935883 8.68626 -5.4371986 -7.0239925 -4.396678 9.089989 -5.411405 -3.8713393 0.11067087 11.723182 0.68648195 3.0176637 1.1226285 -7.353281 0.09900011 -3.1109476 -5.4341583 -8.138716 -0.4190661 2.4512138 -2.5596511 -0.930852 10.229641 0.6211732 5.335857 -3.8426304 -3.6757793 0.6830275 5.20416 -3.311862 4.2881474 -4.864427 2.8132312 -2.1787279 -0.33503214 -1.0333493 11.901495 6.231686 10.038885 1.5703812 -3.7549775 2.5914671 5.833625 -3.9164171 -6.2337117 6.131655 -3.608234 15.546564 -1.1971977 0.37215483 -11.110769 -3.0617762 2.9321172 0.56271595 4.277951 -3.392246 -0.9505244 -9.127461 3.0495691 -3.3783712 -3.1991582 -4.5564685 -2.175872 -0.5430879 5.0208073 1.9959295 -7.336714 0.42565677 6.9844275 -2.2667296 -5.5360923 -6.9678597 -4.7756567 9.343586 -5.069603 3.0802066 2.6059575 1.5309582 7.6271205 0.0144520365 -1.7165122 -6.955224 -0.8024504 11.781104 -11.75352 6.752893 8.900725 5.721744 4.930796 8.355151 -2.7806387 -13.651536 5.806632 8.427337 5.4985905 -4.1122675 -5.444658 0.9234369 3.9628544 -5.3861337 3.1293552 4.8235927 6.098531 14.165159 -10.593753 -6.125839 4.8888373 -8.204234 4.275758 10.59767 -9.630527 -11.838121 4.891926 -1.7073903 1.5339631 0.52290404 2.9026246 5.465026 -7.8803473 -2.1610417 -2.2547488 -9.451617 -4.0420537 1.1359679 -3.1739979 18.137333 6.937294 -4.796761 -4.5861273 -0.7328571 -0.5358345 7.8001337 -1.2967207 6.4583035 -7.571183 7.381188 -0.05361118 -14.62621 -2.5343852 11.714716 1.3649702 -6.8535075 -0.31485188 7.254368 3.436609 -10.096207 5.665884 -4.259734 1.2807525 12.949052 -2.016634 -0.38795215 -6.8357763 -5.038126 -2.897583 6.22765 0.22581846 0.7399617 2.0469959 2.7087636 -11.090311 2.7633247 3.9580183 3.2784834 1.9294835 3.3505254 -4.0248933 7.3211803 6.1221685 -1.2684779 8.623556 1.4954898 0.124987535 9.2597475 2.3738027 -5.711065 2.0740864 2.3471978 0.028279006 8.044933 -11.397269 -9.026763 -7.519446 -13.132643 -0.100355454 5.0133457 -1.6316566 3.032841 0.5732144 2.3880863 11.841319 5.145713 -2.7520094 -2.9181275 2.2902718 -3.0545971 1.276535 -0.0026901085 -4.583205 1.2243539 -8.502098 -6.0289207 0.18292494 -5.321012 -4.312891 4.7471123 0.20659727 -10.506658 4.5362477 3.9571736 10.411563 10.711593 -3.3446624 -6.2433906 2.0824144 5.5095596 -8.662906 1.1233004 -9.67608 -5.051341 0.26701522 -10.466649 0.9911313 -6.1276045 -5.71964 -3.8940804 -0.03177698 3.1901546 5.0405464 2.3210747 -3.8852437 2.1155367 14.746685 17.109392 -6.2297273 -0.6896225 7.937814 -3.8559065 -3.7922928 -13.9134 -12.70773 -13.466828 6.8789268 4.110538 -1.7727076 5.336967 -4.556943 5.964465 1.2761817 4.7307863 4.0942445 13.344288 -2.9144568 3.687285 -8.921626 1.0033344 2.4237108 1.8935062 7.871504	Diphenoxylate is a piperidinecarboxylate ester that is the ethyl ester of difenoxin. It has a role as an antidiarrhoeal drug. It is a nitrile, a piperidinecarboxylate ester, a tertiary amine and an ethyl ester. It derives from a difenoxin.
22833583	-0.42517993 1.6155194 0.5785512 -3.3955872 1.3536521 -6.59236 -0.83696663 1.3415053 -2.128533 1.4084218 3.3588786 -4.679074 0.49503437 1.926087 -0.24799907 -2.554025 -0.7448677 -0.08004718 -8.491614 2.79357 -2.5370023 -5.900843 -0.33395922 -3.9900143 -2.3348093 2.5313098 0.4027245 6.2936554 -1.6104406 -6.7729425 -1.6281602 -4.798352 -1.058364 2.6809373 3.1144645 4.735463 -1.7486777 8.360229 1.7078172 6.42567 -4.0701675 -0.68695897 -1.7786446 -0.9598031 -6.917998 1.3642274 1.8584707 -0.55570114 -0.40131077 1.841136 5.1498165 0.3719521 4.041017 0.96675414 4.900097 -1.6261442 2.0373056 -0.254075 -1.3327832 -2.6000812 0.89255136 -4.533362 2.4713979 3.6568673 -2.3205922 2.722364 2.4332016 0.47800094 3.0703588 -2.425322 1.4772283 3.5651717 -4.7373624 1.881635 -1.3612646 -0.0039390177 -5.90144 1.2110131 1.0431383 4.7542157 -2.5228512 -2.4327574 -2.3300867 3.2180781 2.5678823 -2.091473 0.26785687 3.3472579 3.239684 -0.21415742 -2.5123718 1.0206782 2.4558978 1.5040358 -2.0599601 2.0059931 2.8352273 -0.65783656 0.1799754 0.1254982 2.4410396 -0.8726801 -1.7153295 -2.4125643 -6.539763 -0.50769156 -2.3247035 -3.7651198 1.6635603 5.705407 -3.9179254 -1.3005908 -6.4658585 -0.7398741 2.487031 4.0299697 1.247262 3.2159417 1.1172394 2.3953094 5.062452 -1.7559634 -2.1355069 -1.3961225 0.48336238 -9.837039 7.469351 8.735611 -0.9930408 3.425172 4.5450788 -2.2456832 -4.160093 2.4098845 3.5373507 1.9539288 0.46184975 0.24098937 10.161032 1.434662 -3.1965008 0.43517923 -0.4770379 2.9221494 7.6301413 -7.191491 0.16368055 4.105238 -2.6208394 0.5708933 1.9279068 -0.5556446 -8.28474 0.42943108 -1.2975738 2.9032326 3.508757 4.0512314 8.129493 -1.3575191 -6.218516 4.2003455 -1.6208847 -5.0870852 2.0397713 -4.416597 4.3540435 5.730228 -2.1913142 3.7796178 3.2993538 5.6919394 2.2085576 4.115202 0.5597028 0.5519524 9.952668 3.7765377 -4.0235324 -5.8524876 3.925702 -0.5422894 -4.73924 -2.6770928 3.5478308 1.3067982 -7.4225783 2.8690972 1.1888055 3.6892936 7.9874005 8.214893 1.5978328 -2.0455651 -1.4709568 -0.1177032 3.1367686 4.2869887 1.8445576 -0.77176803 -5.3550277 -0.6952609 1.1296514 1.7688112 1.4995592 -0.2796284 2.7772565 0.099217646 3.2946582 3.118861 -1.4024979 -0.020542532 -0.099881895 -2.094047 1.0249937 1.0754275 -3.450769 -0.9537251 5.169675 -0.04103686 -0.72003347 4.8569226 -3.9469645 2.8997107 -6.857839 -1.0369201 -2.4388282 2.8748295 -2.0690594 1.0877584 4.9399724 3.4144847 -3.7364361 -4.4417834 3.7020433 1.306398 5.814283 -1.086989 -4.8872213 -0.52556276 0.45961663 1.8043783 -0.011821106 -1.0350693 2.2701027 -2.3498576 -0.85934293 1.5640446 -2.5717416 -0.09474568 3.8096862 3.9742198 -1.642988 0.28228295 -0.24436374 -0.18420735 4.7539473 -1.3411568 -0.6190308 -2.809136 3.230742 -5.2475643 0.74068534 -2.8121057 3.2345123 2.3355956 1.2839357 -2.0382783 3.5243087 -2.0213592 -3.2656288 0.71098 5.4651933 6.0619226 3.7847815 2.3691926 -0.96964467 -2.198008 -1.4199052 -4.0070004 -3.1668904 0.04777688 -0.16171226 -0.026046082 2.3972623 1.0309905 3.7799022 -2.340535 1.5762476 -2.0531278 8.390815 1.4895688 3.798624 -3.863178 1.037537 -7.1736426 -1.4697618 2.734862 4.664148 3.947558	O-malonyl-D-carnitine is an O-acyl-D-carnitine in which the acyl group specified is malonyl. It derives from a malonic acid. It is an enantiomer of an O-malonyl-L-carnitine.
5368451	2.7113006 2.628749 0.15992321 -3.4072955 -3.9079072 -1.1080999 -3.5492954 1.0689902 -3.7260401 5.6339355 5.45245 -1.3633332 4.3965144 2.5487018 1.7643589 -2.4836378 4.8865113 -1.7180595 -4.20595 1.1600583 -0.9880395 -2.3387647 -2.96765 -3.7221568 -4.7090917 -1.3654029 3.4373462 7.096623 -1.089545 -2.9985416 -1.1326398 0.28665513 -1.7972064 1.3309443 6.1695414 1.5509768 1.1006576 1.1299753 1.5882143 0.7385174 1.9741918 -0.86528194 1.2377061 -0.81897473 0.14077514 0.7084812 -0.64610636 -1.6137592 -0.786394 -0.41964722 3.9604511 -0.18253459 1.2249327 2.2717729 1.0706948 1.0949954 -1.7603902 1.9327701 1.1936407 -1.3246446 1.9807355 -0.13021913 -1.1047196 5.018582 -0.5952069 2.6872988 1.4478709 -0.94322294 4.1241956 -2.948254 3.8639848 1.5371683 -4.767337 -0.1599636 -1.6903497 -0.5566028 -5.9276648 2.925436 2.687012 2.5478983 -3.2699509 0.4102931 -0.047901243 4.5882797 1.3545082 -0.86694133 -2.4478145 -2.321701 3.1867762 -0.46737427 -0.7451937 1.715636 2.7169187 2.4554553 -1.0754541 -0.7022124 0.8432371 -2.0384045 -0.7527554 0.13474768 3.6727097 -1.8891286 -2.6090124 -1.0049018 -2.1414814 2.194942 -1.6951474 -0.94504917 1.9034005 1.6115067 -0.5681321 -0.2516721 -5.129076 -2.1132035 -1.8893716 -1.8334464 -2.664341 1.9646449 2.5042043 3.9268785 2.3263087 -0.80478173 4.3566484 -0.17915785 1.837226 -5.0812416 1.8157666 1.6002226 -1.3832018 1.5379814 0.6068355 -2.542705 -5.5279574 2.1762094 2.317514 -1.8732934 -0.6922008 -0.6216277 6.689144 2.6437685 -1.2870765 -0.43111604 0.67768645 3.1348152 2.8009758 -8.252242 -2.05142 2.3281918 -3.8180304 -0.5197314 -3.510984 -0.26350334 -4.231454 3.7473373 4.2623315 -2.7981079 -2.1348665 4.941041 4.816389 -2.212143 -2.6457703 3.7762432 1.3913838 -3.3086286 0.42634585 0.8810324 0.242609 4.795115 -2.1376293 0.90569425 -1.2691658 4.0855722 -1.569 1.5131172 -1.1879368 -0.3807689 4.5965176 1.5460684 0.20053421 -0.4547378 2.2601857 -0.098943785 -2.5158298 -0.7482328 2.3808057 -0.3582577 -6.8182077 -0.13105395 -0.18367699 0.10789864 3.372927 3.9685483 1.9378413 -1.7439338 2.4992955 2.449193 5.7191243 -1.1720477 3.6151693 2.4498415 0.81552446 0.3823198 1.3731028 1.3591515 -2.8036678 -2.5848298 1.6849812 -3.1520615 2.6234112 -0.72787714 -0.95510757 2.8265817 1.8323808 -2.4642303 2.8519928 -1.3684721 0.8405991 -3.0323424 2.4077072 1.2767575 0.92026776 5.2011085 -2.3255587 1.8255392 -4.847479 3.9096005 -1.6546173 1.14923 -0.74062645 2.6451077 -0.2393738 1.2149467 1.9815924 -3.560051 1.5251065 -0.99749696 -0.51360214 -2.747515 -2.2375453 -4.2701945 -0.41574466 1.0565072 1.4274603 -3.0721474 -1.4793595 2.528367 -1.4487597 0.062798336 -2.0942683 2.1739109 0.6912733 1.700505 0.47916225 0.31107163 1.6966783 -1.2057253 2.9895802 -0.85608923 -1.1092969 -1.7986473 -0.26849368 -1.4751725 -3.055756 -2.9426146 -3.0684464 3.0435772 3.7237525 0.88242435 2.351635 -0.69667166 -3.9371367 -1.2427112 0.8057419 1.8774602 -2.5105536 -0.55692816 0.25731012 4.7996826 1.8326075 -1.5843778 -6.612196 3.68473 -2.9828784 0.67568207 -0.12399512 -0.517663 -1.7070743 -0.7197424 2.1707885 2.8812745 2.4976854 1.4426898 1.2763265 1.6841372 -1.1514121 -1.2176193 0.3719301 1.4879757 0.5195568 1.9105417	2,6-dimethyl-1,3,5,7-octatetraene is an alkatetraene that is 1,3,5,7-octatetraene substituted by methyl groups at positions 2 and 6 respectively. It has a role as a metabolite.
710987	-0.3077805 6.508422 -1.7102417 -2.5893683 2.6613111 -4.7279706 -6.9749255 3.4433677 -3.8459415 4.1387644 2.8799775 -4.045205 1.2144593 7.1721315 4.271203 -1.6481456 0.71966815 1.2522092 -6.229198 3.2596638 -4.3444266 0.05995377 -2.8121338 -5.146847 -1.0900071 0.59839576 -1.7660133 5.1497645 -1.2805843 -3.749044 -1.3303223 1.0953617 2.3014643 2.4762619 0.72505665 3.2023392 2.098413 2.0012212 0.86469036 -0.8665982 -2.3460765 1.0062007 2.4911528 -0.26438773 -3.7327368 -2.037783 7.5358844 -4.3855624 -0.78678906 -0.07229662 4.7745004 -0.00015082955 3.476705 3.095049 -1.3710301 -2.1525097 -0.4029111 -4.865984 -3.6989732 -1.8117719 -2.286313 -1.8682992 0.33449477 3.3219128 -2.1674778 1.7185086 -3.1424994 0.26545665 -3.3648105 2.9562633 -0.83923256 2.616466 -3.1983714 -0.9518673 -2.27422 -0.31484675 -3.8917928 3.8615856 3.917796 4.5988307 1.8640279 -1.5114725 3.263933 1.4396865 -2.7562654 1.4172966 2.8296635 -1.6870469 5.444497 -2.4926648 -3.4022756 -5.890119 -0.027246669 0.88851666 -0.27293235 0.27120918 -0.49484554 -0.7491871 -4.509934 -0.04397333 -1.8775481 -2.64791 -2.9332983 -1.3848907 3.102219 -0.39356464 1.2703117 -2.2995493 1.1364355 2.6472144 -2.0638204 -3.6847036 -6.1887217 -3.7626238 3.627837 -3.0852275 3.872445 1.5275435 1.7821839 5.1776457 2.7676282 -2.5261412 -5.8371077 0.02179534 8.125902 -4.992485 6.756475 3.2037425 1.0835766 1.8133591 4.910713 0.81078625 -6.466907 3.0675576 6.4679265 1.6955715 -2.8562253 -5.3295875 0.97542906 4.7206154 -1.7263199 0.55045617 1.0722239 4.879193 7.6154237 -5.2165985 -1.3216217 3.1998706 -8.061587 2.214361 8.496342 -4.7687063 -8.839094 1.4976766 -2.4702744 -1.9770494 1.7949195 1.1220127 1.7619431 -8.033077 0.19697455 -0.31546637 -6.234454 -2.2899635 2.4611902 -3.762855 8.870697 3.0489924 0.40522668 -2.739217 -1.7207198 -4.471244 7.2062654 -1.1696692 4.2406573 -3.5062976 2.9718106 -2.2368832 -4.088327 0.5065735 6.791953 -0.7110715 -1.4599079 -3.3493211 5.326249 0.40939182 -5.580351 2.1826956 -3.0707982 -1.9107587 10.244174 -2.4579668 -1.2434334 -3.8716106 -4.54331 -2.7606878 -0.6773814 -1.1461484 -0.6581835 -2.4739618 2.6832392 -8.879691 2.356148 2.6746967 0.13938335 1.8720176 1.0492504 -3.5873826 6.921908 2.1203568 -0.06441134 7.346128 3.855032 5.236901 4.3552675 4.5025353 -2.1609437 3.8677263 -1.3132881 -2.6421142 2.5954769 -9.735585 -4.1980953 -3.522707 -7.2174606 -0.007630855 6.777386 -3.4723942 0.7386074 -4.814597 1.1322057 7.079256 1.8657273 -2.9609582 -0.90595156 2.0488536 -1.7361804 -0.35793614 3.2637835 -0.12202741 1.1958951 -5.680387 -2.3407755 -0.013880476 -0.16581047 -1.1902486 4.0629425 -0.9231304 -3.1496296 1.1298645 2.7573955 5.0972185 4.385591 -2.5350056 -3.7993793 0.42495948 3.7996361 -4.328293 0.16789064 -6.613239 -1.3841085 -2.2902179 -6.5151377 3.4618764 -4.021907 -1.4826707 -1.2462248 2.0226061 1.3975154 5.289315 1.005024 0.65560365 3.5681784 7.0790253 9.714884 -5.4026904 3.556442 3.6246338 -1.4654515 -1.6218562 -3.6075675 -5.7621546 -2.728629 4.7994986 1.9720094 -2.215012 4.7952037 -0.8801615 1.7687993 -2.3169165 3.666916 2.1914208 3.111966 -1.7659174 2.1120784 -3.8778043 1.0301251 3.155548 -0.029316828 1.2162621	4-(benzylsulfanyl)thieno[2,3-d]pyrimidine is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted at position 4 by a benzylsulfanediyl group. It is a thienopyrimidine, an aryl sulfide and a member of benzenes.
108172	-0.35867074 3.6815104 -3.8629603 -4.091714 -0.09282118 -7.181996 -2.8922813 2.5792894 -4.83801 3.3133025 3.1516476 -9.086228 0.9250997 -2.5837288 -1.5977215 -2.7677908 0.15123104 -1.6787928 -8.061516 2.9726868 -4.261099 -2.1551905 -2.2101274 -5.9546933 -2.0250187 1.100162 0.9134811 4.061048 -4.217726 -5.598753 -0.39700466 -0.8728535 0.20660567 5.840395 2.960439 2.2937005 -3.6586082 3.1702278 1.1761963 6.0346155 -3.8401806 0.08968448 -2.459478 -0.3521822 -7.578257 -1.4760993 -0.5469569 0.20690161 -2.922166 4.3058286 3.1572492 1.5132359 -0.004430294 2.8971782 3.537277 -0.08445684 0.063610256 0.38662872 -1.4802005 -2.7119808 0.7491799 -4.502425 4.2797127 5.074446 -3.4988086 3.887994 4.161095 2.8776257 -0.47115815 1.2434944 3.1544266 3.8402054 -6.717158 0.2997247 -2.999104 -1.9768436 -3.1206 0.4168735 0.91539913 6.596825 -5.5283623 -3.3664494 -4.8786845 6.3645563 2.0513387 -4.448256 -1.0877115 3.4407997 5.659288 0.09247317 -1.2624986 0.71725225 -2.0362444 3.3006468 -1.4350183 0.8299858 -0.7841547 -2.9514732 -1.8593972 2.3789115 2.5456934 1.6846242 -4.2560635 -2.3159618 0.49140728 -1.7448454 -0.8964871 0.40858677 -1.6013606 3.4934976 -3.6189065 -1.0528903 -4.254053 1.031668 1.7019913 -3.1849484 2.7873998 2.980705 1.1847804 4.860365 1.6203836 0.14676812 -2.9127376 -0.36542243 0.25036436 -3.713259 7.093267 8.1338415 -0.38877547 0.88201815 7.344896 -0.30751306 -3.1262383 4.524108 2.9780872 -2.8414252 -2.06806 0.74146473 9.567268 -0.8021135 -1.9798017 -1.974731 1.6982034 3.220738 7.320757 -6.9550796 -3.4557757 5.4145784 -5.335641 0.63285124 1.8910948 -0.90384877 -2.3172846 1.5424603 0.6594594 0.5826848 5.510316 4.103327 5.3159337 -1.2486598 -6.3986793 -0.19155288 -1.5628201 -3.9950955 1.9411191 -4.0852675 8.715201 3.5526977 -2.5200737 -0.76366293 -2.2035103 3.447163 1.7009277 1.5864432 -0.28843677 -3.0196133 8.099046 5.7069216 -7.763918 -9.321344 4.2113366 -2.5344734 -4.849837 0.5290541 5.1256704 3.4497561 -2.2406316 -1.0418952 4.061994 4.6837773 7.9300566 5.5327272 1.7109206 -2.3871727 -3.946361 1.4413484 2.8766284 2.1288738 2.618089 -1.4990423 -4.836885 -3.0300348 0.9900499 4.169445 -0.75429153 -2.222819 3.4327786 2.1928833 3.8334672 3.0235188 -0.41893744 1.1134037 0.89407027 -2.1727777 3.0501888 1.7496579 -4.291252 -1.0009336 4.406515 -0.0073607415 -0.7540903 -0.094221026 -3.4542732 3.0942502 -8.678098 1.6376518 -3.3897202 -0.1572455 -5.764223 4.179551 -0.60528684 1.5931407 -6.0357485 -1.0568666 1.385569 3.1800756 3.894433 -0.5928888 -0.69725937 -0.68678343 1.192644 0.7190926 -0.49893922 0.51203054 0.20588008 -3.2674305 1.0325487 -1.5963752 -1.5694011 2.5504587 5.773966 0.63832825 -2.1072 4.4414654 -1.0958338 2.4786246 3.7140388 -4.586384 0.6684604 -0.0028342605 1.7850958 -4.174264 -1.1026936 -1.5112455 1.6351657 0.9322936 2.5091705 3.0345 3.4739718 -1.994399 -4.174469 -0.3848457 2.6535223 2.729355 2.8867617 0.45995694 -0.63188994 0.044394255 -0.53669584 -0.9393022 -3.7422218 -2.689834 0.5054752 -0.4251179 5.2376266 -1.3348131 1.3261158 -0.38937655 1.4443531 -1.116896 6.3117323 -3.2201502 3.4481866 -2.7043476 -1.032259 -5.246966 0.4029501 0.43869507 3.9549134 3.3311296	D-octopine is the (1R)-1-carboxyethyl derivative of L-arginine. It is a metabolite released by plant tumours. It has a role as a xenobiotic metabolite and an animal metabolite. It is an amino acid opine, a D-arginine derivative, a member of guanidines, a secondary amino compound and an amino dicarboxylic acid. It is a conjugate acid of a D-octopine(1-). It is a tautomer of a D-octopine dizwitterion.
5280688	0.7311526 3.157418 0.051509935 -2.1455536 -3.8358276 -5.740307 -1.6821715 1.2444587 -3.0304184 3.544257 3.4302487 -3.0122693 3.0575845 -1.2489461 0.5518404 -2.3716812 2.5067654 -0.16545486 -5.3532767 2.685354 -0.8426473 -4.135271 -0.54571146 -6.079792 -3.063509 0.58350116 3.3839185 5.775265 -2.6385717 -4.381172 -2.7496557 -1.1576055 1.1896865 3.7277465 3.8688307 4.086415 0.35290128 2.849047 2.3088353 5.2493224 -1.1808428 1.2241374 0.08013353 -0.907424 -2.840433 1.928667 0.015862754 -0.6677865 -2.7825546 0.02830483 4.457217 0.90900946 0.50520974 3.0248535 1.6390438 1.5939752 -1.1448509 0.8019318 1.1127981 -1.6579473 0.9242197 -2.2488253 0.17498079 3.3401732 -3.945044 2.9855833 2.511232 1.5065908 2.4111967 -1.0027187 4.28931 4.22138 -5.0563674 -0.84363276 -2.5390847 -2.569409 -5.1511846 1.3725704 2.0892186 3.2568705 -2.8918736 -3.1695845 -0.88049054 3.2909052 2.6762786 -3.3064358 -4.1604147 0.77856773 1.8281789 0.10651578 -0.16783196 -0.40964955 1.7879801 3.5287156 -1.6093932 -0.16771126 1.3764356 -3.4499793 -3.442074 -0.87660295 3.013085 -2.06163 -3.519404 -3.1864378 -0.52674234 0.10450211 -2.849205 -0.010412313 0.38468364 2.0300205 0.32689977 -0.87361157 -4.542642 -2.5063102 0.14375561 -0.66238457 -0.47923476 4.4890475 1.0352921 3.6876433 1.213471 -1.4178983 1.0673895 -2.0357404 0.7957885 -3.2997694 4.9274354 4.366225 -2.8787205 1.4560108 1.6897559 -0.51540226 -5.2412333 2.3656638 3.9558098 0.20921828 -0.5919916 -1.2866263 7.230126 1.8652656 0.017430188 0.6412671 -0.6589891 3.5691583 4.350051 -7.8250084 -2.9824138 2.3390794 -0.05076112 0.16748431 -1.0835311 -1.5015395 -3.344849 1.1244344 2.5413694 -0.030263454 3.354164 2.1903515 4.0813317 -2.0523074 -5.8020678 2.4887686 1.6460543 -1.8479369 0.66077876 -2.6555974 5.6270733 4.7572494 -3.4358459 -0.32979542 -0.93249273 3.376718 2.0138788 1.3996083 -0.5214431 0.052790668 5.288852 3.029361 -1.5482875 -2.231914 2.912633 -3.106525 -6.427925 -0.14030111 1.5870218 0.72582614 -5.5097337 0.048231483 0.0040593296 0.08409652 4.0234556 3.5840485 3.8393097 -1.4628323 0.037102968 2.3275228 6.7068024 0.039277002 1.792046 0.16141185 -3.1163716 0.45610812 0.41901895 3.0914857 -1.5642872 -1.9728643 3.5201132 -1.2601753 3.7058065 1.1054034 0.5192637 2.4201713 2.477179 -1.916461 5.979028 -1.3781536 -2.270261 -3.1484473 3.7885687 0.4207069 -0.1518414 4.1463823 -4.222352 3.0632226 -4.6853924 2.4551473 -0.9279196 3.3570895 -1.3486058 1.6517498 1.3241658 2.907301 -2.1668236 -1.4226117 0.47110116 -0.6395833 0.13135774 -2.2650704 -4.171323 -2.7909112 -0.742128 0.8080673 -1.4111265 -0.18935163 0.07678044 -2.4009285 -1.5730274 0.55411595 -3.3549557 0.22558539 3.8273556 0.79704416 -1.6856449 1.8441858 -0.46862856 -1.2836004 3.613001 -0.99781996 0.453283 -2.0138483 0.09779488 -5.1217394 -1.2542944 -1.8411512 -1.8527737 1.5192336 4.35621 0.4080837 1.5583475 -2.3786235 -1.8442695 0.91164255 2.5509765 3.5457103 -0.06833832 1.4044151 -1.6297215 0.8457227 -1.4274821 -0.62652814 -4.6897593 3.4408488 1.2083907 -0.77964085 -0.5021032 -0.20207798 0.57664084 0.5221874 1.05159 1.9000711 4.617267 -1.3539186 0.6167791 -0.7831626 -0.639217 -1.9163363 1.295094 0.38290656 4.3648868 2.4225159	4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde is a carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 4-position and the aldehyde functijon at the 6-position. It is a conjugate acid of a 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde(2-).
636428	1.7465892 12.980346 0.98761004 -3.4391747 4.624629 -17.622463 -7.560571 8.780374 6.480988 5.7137866 7.6724076 -11.401529 -2.9675884 11.1837015 6.5888076 -2.9150374 3.799377 -1.1428499 -21.589483 7.7325373 -9.565348 -8.040599 -10.895839 -6.36148 -7.189811 -0.21899608 -2.8803496 8.80368 -0.7023924 -9.699857 1.3087716 0.47608724 3.6576548 4.9919095 10.984901 1.7531987 2.0406597 8.310308 3.6012056 -2.8844774 -8.80644 3.3567715 -1.3509368 -4.5902567 -7.217596 -1.1265332 5.5145283 0.21792418 -0.33417174 6.8260536 11.885558 -2.6527908 6.1875277 5.612809 6.8166933 -3.286187 -3.4068785 -4.537435 -7.0905576 -4.456884 0.6854431 -4.2596645 2.7123964 3.4797332 -5.133241 1.0310857 1.5983826 2.0606627 0.65710807 3.1055014 0.44241133 2.5145574 -8.788414 2.613782 -1.9734278 -0.03770875 -11.69274 9.4827 5.0131655 7.071286 -1.3592241 -6.7801633 1.0167001 4.2099137 -1.6022055 -0.75289464 7.9900513 1.7676233 8.740097 -6.900244 -2.3720555 -5.665868 2.0438612 0.05688249 -3.1363604 -0.4408752 6.3486342 -1.0437936 -2.9600143 -2.0237372 1.8245084 -0.31074533 -10.393309 -0.7036672 5.4342275 -1.1453643 3.771776 -4.15078 3.427816 7.2249427 -6.7849936 -1.9805973 -3.933239 -2.9895253 13.733753 -3.0777888 1.3425303 1.1840936 10.545359 7.394508 10.07662 -2.5493748 -16.98436 -1.359786 10.568159 -12.458196 17.654882 8.0543995 -2.0378728 8.1609125 4.405002 2.6194956 -12.211992 10.5449915 18.030706 4.895417 2.8511765 -4.739977 11.349372 12.211353 0.64862394 -2.9238052 2.3388186 7.3706584 17.32871 -8.761346 -3.6804376 13.870596 -13.929168 1.9230607 13.329879 -1.1888407 -18.462032 0.58292645 -3.0135329 3.460568 12.572298 8.036334 10.0879135 -8.252608 -5.6517863 -0.9408035 -12.208592 -4.436056 5.3222227 -9.218817 23.503168 6.6289244 -6.7999654 -3.1388972 3.3595135 0.5963073 11.634041 -5.4759154 3.7268476 -2.8833477 7.7415824 0.858909 1.9502432 2.0106359 0.9190326 -0.6572828 -4.832159 -5.438274 8.491014 -2.5166035 -3.961481 -1.6282952 -1.4590902 -3.519693 12.985068 1.0465147 0.043615285 -1.3654475 -7.3907714 1.0065506 -0.076359004 -4.4333477 -2.335019 -1.8609515 -0.6827931 -8.555226 5.926073 10.22437 3.490817 2.7441363 2.0646732 -5.4389634 9.299846 8.732346 0.95984375 5.105196 -0.6094405 6.563148 0.22566281 7.74325 0.36356893 5.79142 3.8125007 -4.6161394 0.405174 -14.935856 -6.8030915 1.5118895 -8.938274 -6.9594793 0.5092505 -4.7651944 4.0953536 -5.655608 0.7963965 9.656368 0.32633066 -0.9617669 -2.5082343 1.9581928 6.9941263 -1.0998981 -1.7334346 -3.4105823 1.2125471 -6.8900275 -5.4648943 -0.7275381 5.144316 -2.069486 2.4174356 -3.7257812 -2.4498553 -1.4403385 5.5960217 7.1287847 4.2072606 -1.1152039 -0.55781955 7.5849185 -0.6733166 -14.235345 -3.118773 -4.7011466 -4.0959177 -4.090305 -1.9634314 3.1703627 -1.3208498 -3.7746916 -0.13921297 3.3841922 1.2920115 2.3068795 2.518479 3.4572225 6.287393 2.726708 16.088177 0.5252049 4.6463966 -4.0964665 -0.28752995 3.0842433 0.18726912 -8.710084 -3.6718385 2.1164825 5.340901 -9.046375 1.731489 -7.040672 4.1542277 -4.3187766 5.7347207 0.31715867 9.636705 -4.855377 3.2275846 -7.9140935 -1.1756927 1.2387667 0.58953094 4.7877827	2-hydroxybenzoyl-AMP(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-hydroxybenzoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 2-hydroxybenzoyl-AMP.
49852299	7.8790956 10.420187 -3.4079866 -12.669522 -13.315933 -7.4234066 -5.9749393 10.932366 -0.4250074 13.233286 11.683118 -19.789387 -0.73769003 8.495412 -1.0774746 -18.447432 12.884958 -2.0452826 -18.40577 1.1205794 -9.02995 -22.712547 -14.186764 -10.613508 -9.42482 16.259523 4.676874 21.279123 -5.2417946 -23.957039 -9.7622 -11.09925 1.5607246 17.9707 12.920133 4.670176 -4.826458 17.761507 -0.48678067 14.222198 -9.680557 -3.4226842 12.0560875 -14.710149 -15.833936 3.5348744 -0.7392806 -2.2236366 -5.5901995 5.124603 14.10004 -9.246595 12.899002 16.81065 10.849954 11.962004 6.7628727 -4.6469483 -7.2027864 -0.70377046 15.370186 -9.766881 -6.7713294 13.311884 -6.401216 -6.7976003 9.596078 12.811564 4.9781084 -7.7468076 2.516893 7.5276623 -25.614109 -9.908269 -4.0092235 -7.150788 -4.4500136 6.5402975 7.161884 13.583912 -1.17573 -16.550148 -3.5152032 12.300782 5.1414847 -0.12251919 0.18346722 8.632139 4.277088 -9.253333 -6.53179 8.806282 3.3390362 -2.7053227 -6.3065896 11.49453 6.5184536 1.8495429 -7.6205826 -4.306795 7.6280756 -22.290163 -15.336294 -6.2357783 -2.9320912 3.9720087 1.7376174 -16.86187 -0.6586653 18.675142 -7.8703413 7.999741 -16.542606 -8.10227 11.024973 -1.7146426 11.037094 -10.820593 6.1868234 18.031584 15.263452 -6.006332 -9.842001 -5.689914 4.246399 -21.931887 19.796862 6.8534646 -0.36236832 14.210495 13.091277 -11.312857 -14.1755905 1.3987927 20.510141 8.67598 8.152777 6.452391 35.45302 14.663209 -9.780173 -4.3138766 -4.6005244 15.269819 12.469064 -22.577036 -10.160807 13.7050905 -8.612984 3.7603061 -1.7474514 0.28031588 -31.258408 -5.830369 -2.3965397 -2.118099 20.055332 16.449707 16.913578 -13.121851 -18.846077 9.698404 -7.493495 -14.118022 -0.63602734 -13.202673 16.550932 12.434839 -14.3874 5.39212 -0.61557835 5.1270785 5.1883354 3.4592564 0.516925 -9.021165 7.586053 15.530368 1.5470638 -5.3542366 9.316903 -0.11553085 -13.736417 -4.447338 10.021474 -5.5322485 -23.660217 18.22342 6.6434255 11.582958 24.786598 21.536718 -1.8063028 -4.1949444 -6.3526907 2.7623093 12.85552 2.8413901 6.563006 -5.2774196 -13.76136 -4.5032144 7.963146 22.6697 -9.986304 -3.733114 10.913602 -1.0591766 8.885768 11.394423 -2.6269696 13.07276 4.725589 -12.146181 18.981514 -5.7042437 -11.072208 -6.838828 7.0830417 9.531294 10.839696 -10.406506 -14.865695 10.78917 -25.386084 -8.505074 9.783084 -2.476462 -4.558915 -3.359757 1.0031102 10.042425 -7.01441 -22.084518 9.477338 5.173649 22.47391 -7.674697 1.6524427 -8.801365 9.542345 3.7276127 -15.634564 1.7841722 -3.7365139 -15.338018 4.623376 13.695206 -5.753539 -4.924561 20.308924 7.448764 -10.941656 5.539962 0.43666452 10.483824 20.110945 -7.920375 -0.28434193 -19.041555 1.8030055 -16.503845 -6.288808 5.7700667 -5.6220384 7.63748 1.2762109 -3.8066854 9.25234 -10.386454 -9.565689 9.994414 18.652454 22.197054 10.422046 -2.1476002 6.447403 6.553903 -11.129096 -12.119156 -14.409589 -3.6042352 -3.1104693 -7.603871 11.535317 -6.3327265 -7.6741314 2.0400336 17.788033 -4.6408715 25.035845 1.6982422 22.05683 0.04680101 -4.8402143 -22.090443 8.307992 4.5861783 14.929875 14.591785	Hydrogenobyrinate(6-) is a precorrin carboxylic acid anion arising from global deprotonation of the seven carboxy groups and protonation of the secondary amino group of the precorrin derivative hydrogenobyrinic acid; major species at pH 7.3. It is a conjugate base of a hydrogenobyrinic acid and a hydrogenobyrinate(4-).
6439873	3.5490677 7.4923697 0.2457155 -5.9441085 -1.1717627 -5.6118913 -4.8388796 2.8609161 -8.212572 5.2471876 8.48092 -7.095817 3.0080845 1.8131137 1.2187568 -4.2526846 3.4771667 4.163042 -11.062461 3.1348126 -2.9497652 -3.6022418 -0.28915906 -8.737434 -4.7929487 4.994303 3.4227211 9.098162 -4.83328 -5.9241095 -0.14672688 -3.9716303 -2.5680711 5.309484 10.378514 6.658568 -1.1639737 7.602772 -0.64912796 5.2076373 0.05540003 -5.8651867 -0.71613634 -0.5237082 -7.920171 2.4175425 -1.2142688 1.9169815 -2.152847 3.7300777 6.545576 4.745273 4.7183247 5.3236294 1.7880048 -4.1052003 -1.1970835 0.68047243 1.2853234 -4.1175427 0.22829327 -8.361485 0.37811452 9.492806 2.723619 0.64994323 2.0120428 -0.18219163 3.5316687 -6.3646154 4.1491632 -0.78656054 -4.418429 1.8660958 -1.4786077 1.4269643 -3.3908925 6.087242 2.6464555 2.7114851 -4.1174717 -0.026386142 1.5757204 8.516268 1.9652532 -1.7161586 -1.4657466 -0.19852993 9.324576 -5.397632 2.5890954 3.1990285 6.0698295 -1.4525669 -0.7002484 0.86801684 -1.0389307 0.21378931 0.43583953 3.7252653 4.2695613 0.9926398 -5.290014 -1.8621219 -5.5534654 5.301145 -2.0784612 2.316882 2.926868 6.098485 -4.5114965 1.0907526 -9.035269 -4.1312013 -0.57908106 -0.012108862 -5.064565 6.4477954 4.7741976 8.459181 10.18764 1.0552139 0.054984704 1.1380951 6.237585 -13.548427 7.757586 10.235588 -3.5149941 6.12481 8.612787 -4.9233594 -3.9598656 2.2004573 6.755717 -4.459235 2.8135998 0.97537977 11.55866 1.7769458 -2.9643698 0.6612772 2.4975362 5.038997 8.091402 -12.925294 -4.1526303 7.4729166 -6.0948496 -0.6014581 -0.41254568 -2.3515043 -8.584596 3.3284583 -1.5325025 0.09293785 1.3749106 8.412004 11.891625 -1.612106 -8.947024 5.227328 -1.3086758 -4.8034153 7.367641 0.62224025 4.1343894 8.382417 -2.7894971 4.458229 -0.09095743 8.094131 -0.6640817 2.4748204 -2.1071014 1.7583611 11.265812 3.870955 -6.690817 -6.5790586 1.8210384 1.3825755 -6.3950877 0.08381019 6.33712 3.3161082 -4.37155 -1.25594 3.75899 6.7230473 3.0499268 9.715115 0.2891542 -2.452709 2.381139 4.452194 5.2622027 3.5391755 5.5079284 1.5672276 -0.6366837 1.476773 1.3990853 0.8116403 2.0815425 -5.0967507 1.2640417 -3.9939113 3.4409103 -1.4890096 -1.5362487 2.3691704 6.1248775 -7.40524 3.5584507 -2.6278124 -1.4416666 -5.2195215 5.700116 -3.4814205 -2.7695277 6.9490333 -4.6621957 3.9588447 -13.629957 3.2797837 -6.5566163 0.5993045 -4.4198284 5.78312 2.7378569 1.6352849 -1.1507977 -4.2622924 2.693591 -1.091121 6.8566875 -2.2670236 -6.01033 -5.3017216 -3.0376828 -1.9941494 1.7233117 -3.1094317 1.2786771 3.8806148 -1.7623494 -0.8785469 -4.3007984 7.5533953 7.1343045 1.387431 -1.0025618 2.377763 2.3153565 -4.7906623 8.0902195 -1.9581033 -7.6402864 -4.68128 3.7314737 -5.102485 -3.2860706 -3.5568929 2.164992 2.4571886 6.373962 -3.7804687 7.005827 -2.41577 -3.9952838 -2.4602942 0.5681406 1.899245 -0.19239463 9.859389 -1.4955521 1.232027 5.7464786 -4.039995 -6.716588 4.446734 -1.8610349 1.8141655 6.708265 4.7564945 0.49879378 -1.6379141 6.6041107 5.7713575 5.545464 1.4625561 4.496978 -1.4647677 1.5122323 -3.1362302 2.012188 1.0013876 3.1548955 2.6357071	9(S)-HOTrE is a 9-HOTrE consisting of (10E,12Z,15Z)-octadecatrienoic acid in which the 9-hydroxy group has S-configuration. It has a role as a plant metabolite.
245874	-2.3939335 5.025511 -2.6464853 -0.89078766 -0.26697126 -7.975651 -6.2216763 -1.3393173 -0.91855884 1.4026204 8.956413 -7.916093 0.4311121 14.249041 5.7131505 0.18884061 5.29289 0.8905935 -11.935706 7.440733 -1.6850362 -4.6429124 0.40257266 -5.0279555 -1.6710049 -0.45535186 -1.1130643 11.317332 -1.4514548 -1.5612423 2.8391788 -1.5286262 5.156569 5.8008394 1.7918671 3.6992602 0.609661 1.9537206 -0.3676048 -3.706905 -0.6573473 5.259315 -0.45394388 -7.1459036 3.4336026 -8.574701 7.847643 -7.353179 2.60211 4.4514008 6.472516 -2.3696966 4.6009293 3.8475876 -0.5782141 2.9906127 -5.2119923 -3.9148016 -5.07537 -2.3391526 -2.7496428 -1.3636752 -5.5787044 5.055155 0.110183075 -3.9989395 1.8928199 2.3186178 0.13323182 4.0055027 1.8015391 -0.35115162 0.12300761 2.0028498 -0.33519155 -3.3647168 -9.0786085 11.457093 7.913688 7.7701044 -0.30796152 -5.5468407 -0.2513531 -0.6312826 1.0233514 -2.358829 -3.2874603 -6.48135 11.468168 -3.678036 -2.7188249 -5.222891 0.6873279 0.7822894 2.4190247 3.2285204 2.4897943 0.7810917 -1.9142075 -1.1530347 -0.051572338 -9.596401 -7.8778687 -3.2555838 4.7433543 4.709027 -0.6495114 -8.356411 2.1872914 1.8178813 -4.0567136 -3.2387643 -4.95747 -1.8559358 8.276816 -3.6348555 1.9970307 -1.147556 2.1472926 4.50186 4.6348677 0.4482082 -3.692278 -0.9250082 9.455217 -9.680061 7.662457 4.001659 -5.7901425 3.888632 3.3091278 1.6150378 -9.257577 2.6444762 10.617521 5.4844656 -0.24785389 -1.1260619 2.199882 8.641936 -3.7277308 -1.4448004 -2.6829805 4.1294794 9.033442 -6.8507023 -2.5237486 0.84045446 -6.4618325 2.6723685 7.847082 -2.968486 -14.430768 3.7565665 -2.565064 2.3132417 6.466161 -0.15341893 1.1032212 -8.811544 -5.841907 1.2292438 -2.3535645 -2.8605807 8.38986 -3.8543756 11.233262 7.6204195 -4.8635435 -5.4732323 0.97590345 2.3213594 5.608094 -2.1134484 1.804976 -2.7404566 3.5773177 2.7637515 -4.333515 3.15196 4.104441 -0.146236 -8.007873 -4.178839 4.106621 -3.0592015 -6.120252 2.5276482 0.6846672 1.1031429 1.4625163 -2.4504416 2.3231235 -0.7661545 -5.2839627 -0.8416732 4.441975 -3.896531 0.1569239 0.13921642 3.2222362 -7.393653 3.1255403 4.6113915 2.635585 0.8296221 -2.7042327 -1.1353891 4.998644 2.633028 -2.384848 4.907169 0.45741647 -2.897672 3.835552 2.2617202 -0.14322376 4.6465306 -0.45145345 -2.544476 5.477797 -9.65828 -5.4981737 -0.057139188 -6.0401793 -2.9598455 6.8295665 -2.4282827 1.2363492 -3.200398 5.0036635 9.003265 2.2106059 -2.80374 -2.6595535 0.33131075 -3.2036989 -0.0019240826 -0.777535 -3.7146447 -0.68600416 -6.147145 -4.973971 -1.152072 0.9777722 -1.8961366 3.604306 -0.45681104 -1.9596226 -0.23705518 -0.29818994 6.411856 5.248319 0.13276348 -3.7764776 -0.5948037 2.7201576 -6.277768 0.4707448 -4.284927 -3.2775156 -5.672442 -5.2520843 3.4627066 -6.6626287 0.10678932 -1.8925748 1.1965513 0.20941547 4.4915915 3.6278033 -4.3493342 1.4397658 8.633954 10.011005 -2.9016805 5.445677 5.0172014 3.052461 -0.66199523 -13.056627 -7.2018366 -9.054396 8.784746 6.5958247 -5.8059564 3.6597323 -0.7857571 8.28389 0.069948316 0.1657059 0.74187875 10.322648 -2.5803666 2.2280872 -5.853482 1.1356041 -2.4138107 1.9385182 8.117255	2,3-dihydro-6-hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 7 and 4' and a hydroxy group at position 6. It is a monohydroxyflavanone and a member of 4'-methoxyflavanones. It derives from a flavanone.
44590680	-0.4873706 5.730261 -3.4340956 -4.8726845 2.532392 -4.6700974 -8.164191 2.2685752 -3.39736 0.8998181 7.6202927 -7.315058 2.0405283 10.029402 5.2176323 -1.0837637 2.8383434 1.5568817 -11.050666 4.9319587 -4.6958337 -3.300968 1.1773732 -6.6509023 -0.46964586 -0.45667732 -2.1586342 6.6520495 -3.106451 -3.7173166 -0.44435415 0.91766226 4.5150695 6.349489 0.41981322 5.6392856 0.67841756 2.0696526 1.0490334 -2.61118 -2.616013 1.3933736 0.83077073 -5.383622 -0.16489622 -2.338658 10.016406 -6.3469367 0.7733192 4.0812306 6.2080207 0.7090099 4.992172 4.206518 -1.6119448 2.3462188 -4.931253 -4.6848617 -5.118741 -1.5646944 -1.8793907 -2.5765824 -1.5014596 4.0466137 -1.0337996 -0.3136563 0.23432954 1.007215 -3.1993876 6.16862 2.4458432 1.6211771 -1.6614425 -0.8007665 -3.1919918 -2.0061588 -5.7151575 8.343149 9.605163 7.600831 2.8360276 -3.923381 1.5973954 0.34810078 -0.98026067 0.3768535 0.9066927 -0.8235022 11.601417 -4.0423026 -3.9461915 -7.6445856 -0.45880944 0.5166287 2.0075545 3.1210358 0.92292005 0.031028545 -4.507602 2.3795657 0.32640988 -6.9433722 -7.215709 -2.9986668 4.510345 1.4932476 -0.30721647 -3.401803 0.34695742 2.6369236 -4.1181526 -3.9445992 -5.262147 -3.4968963 6.3742223 -4.050845 2.4876862 0.7774041 1.0889695 6.6754055 4.647202 -3.5365083 -6.905139 -1.5152019 9.697413 -6.5838165 7.254823 5.1828246 -1.0411491 1.9891509 4.133935 -0.49290186 -9.410117 2.219396 10.332351 5.1178455 -1.9932593 -4.2977934 3.642445 6.183566 -3.1753955 -0.42023686 -1.949034 3.1923933 9.086743 -9.030393 -3.4928994 2.7340448 -7.987843 2.3609414 9.481116 -3.5312343 -11.909622 2.5830138 -2.9519618 -0.31679755 5.5711055 1.8574209 -0.54924804 -9.512944 -0.47599643 -0.6008155 -6.4041986 -1.7904655 6.877878 -4.948706 11.893294 4.791849 -1.7290637 -3.1988184 -0.74446005 -0.8625618 8.242644 -2.3690445 3.460891 -3.466717 4.4144993 -1.037413 -4.2036233 3.0566247 5.6227665 -0.8400916 -6.4209886 -4.037741 5.2908735 -0.65389997 -6.505211 4.9227295 -2.3877983 0.2901234 8.749238 -0.8615715 0.15474597 -1.8372875 -6.063411 -3.2656777 2.1320157 -3.1394312 -1.4520012 -2.1410513 3.8713577 -10.177272 2.3221886 1.955754 -1.0301944 2.1870759 -2.237777 -2.380617 6.592905 1.7966514 -3.0450933 9.276634 4.813044 3.6915245 6.3160195 3.1936378 -1.9298517 4.3035603 -1.841814 -2.3949535 4.066862 -11.619243 -6.830433 -3.0241947 -8.63486 -0.6711959 8.895389 -6.7307076 2.792329 -5.9749765 2.9490025 9.448902 3.7162135 -4.554829 -2.8313532 2.0826898 -1.2247384 1.1540648 2.1071568 -0.15349871 1.1514663 -7.5398684 -3.6895747 0.95496655 -0.6386148 -2.3544254 6.949895 0.36033964 -3.1179488 2.2547703 1.3742982 5.8497486 5.379425 -2.0082674 -5.123139 -1.1066436 4.275624 -4.7974405 1.3118532 -8.36965 -0.23799983 -3.268228 -7.705321 5.376789 -6.863368 -1.2000017 -1.9752524 1.5986415 1.5656297 5.94871 2.9393513 -2.0950181 1.9803388 10.052955 11.8420105 -5.590524 4.0170293 4.5439897 0.8842557 -1.2367711 -7.4609427 -8.393639 -4.48547 7.723065 4.685898 -2.5914123 5.089492 -1.664321 4.9693136 -0.8415519 2.0666354 3.1653688 5.7315273 -2.9847627 4.274888 -4.271549 2.74042 2.785959 0.24644808 3.1688755	ICPD-47 is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-chlorophenyl and 4-methoxyphenyl groups respectively. It has a role as a Hsp90 inhibitor. It is a member of monochlorobenzenes, an aromatic ether, a member of resorcinols and a member of thiadiazoles.
102571753	5.649799 6.288955 2.5829701 -6.6300464 -2.6028235 -5.60537 -5.5082507 3.3204708 -8.929509 7.432019 11.809952 -5.8206997 5.980094 -0.06060639 0.7253025 -5.7550144 4.871215 5.1490145 -10.45955 2.378702 -2.3118463 -4.095641 -0.8288415 -10.217263 -5.072691 5.031186 4.6612372 11.802384 -5.3320804 -7.212159 -1.98349 -5.7729335 -2.764005 5.0366464 12.023242 6.85615 0.06835885 8.553033 0.65580344 7.0959945 1.1312723 -7.4573956 -0.37207288 -1.3053424 -7.296066 4.3061504 -0.68846637 0.5635159 -3.5159779 1.686757 8.249484 4.913275 5.6917086 6.2809167 1.781723 -4.701704 -1.4691529 -0.28670466 1.213652 -3.6477458 0.7320449 -7.0965543 -1.7576644 10.001958 2.6305993 1.6907954 2.2039337 -0.29392222 5.8240933 -8.450115 5.2453847 -0.75387394 -5.9165387 0.67422825 -2.7878246 1.5587173 -4.6795597 6.5964346 3.461996 3.471693 -4.3880754 -0.93517804 1.2284112 9.371582 2.0534446 -1.0526539 -3.4823177 0.43201554 8.586533 -6.038896 2.2644238 4.7403326 6.9251904 -0.8187898 -2.742048 -0.36556265 -0.095157266 -0.35489607 0.4128513 3.2466547 4.277759 0.61385095 -5.3466654 -2.0101016 -7.445217 5.373103 -0.59027064 -0.9076597 4.524378 6.2428017 -4.1106133 1.236288 -11.257082 -4.57208 -0.6515139 1.2743237 -5.297124 6.58099 5.75839 9.082874 12.725749 -1.0913787 3.534105 -0.17557657 7.01251 -16.273232 8.242657 11.269663 -3.1130917 8.25149 9.425101 -7.0924754 -5.128764 3.219847 6.7484317 -3.7279012 3.142198 -0.40959883 12.394044 4.099228 -2.1085234 0.92093384 2.2010446 5.311077 8.109985 -15.051002 -3.9896004 8.480068 -5.743994 -1.3136202 -1.8520215 -1.1980028 -8.847552 1.4866705 -0.54944074 0.08630261 0.5171602 7.4795237 12.979554 -2.570682 -11.889973 6.6075325 -0.41448513 -5.6509132 8.426376 -0.9177162 2.3958874 10.662065 -4.5941133 5.1679707 0.07559399 8.365443 -0.73593885 4.0460677 -1.3478519 2.0812716 10.990825 3.3598652 -5.727289 -6.122217 3.4679708 1.4547226 -5.954491 0.060036466 5.8709226 2.257225 -5.571725 -0.33359998 2.1019154 6.552819 3.1133401 11.4217615 1.1732823 -2.0660827 1.7749622 5.5305276 7.0467234 3.549533 5.4572854 2.0270517 -1.854661 1.2252116 2.4069252 1.0694697 1.3635857 -5.43329 1.9542503 -3.631319 3.661862 -1.5490153 -3.637067 2.4757106 7.0711813 -8.353742 5.312593 -4.658179 -1.2968041 -7.326466 5.9155216 -2.6478925 -2.5475647 9.971099 -6.8048625 4.0932918 -14.575392 4.94234 -5.5592127 -0.68588334 -4.6707816 4.5347347 3.6915717 2.311508 -1.5564461 -4.927664 2.3825378 -0.95490706 7.9615936 -4.6140475 -5.9101095 -5.619198 -2.2371082 -1.4035407 1.1063086 -3.1386018 0.2799611 4.161881 -1.6724563 1.280387 -4.3400555 9.554448 8.089722 1.5397934 -1.1816461 1.633471 2.376499 -4.7922893 9.651289 -2.886876 -7.123802 -6.59624 4.520751 -6.3085 -3.3513691 -3.9885368 1.411304 3.3156328 6.552845 -3.3525968 7.8117485 -2.9263005 -5.134125 -2.090789 2.7467766 4.073559 -2.0577343 10.165833 -0.26572996 1.7504994 5.1110177 -4.6777387 -8.097797 6.230909 -4.2450614 0.230231 6.2934237 6.476956 2.1779447 -3.3314848 6.248382 6.8251514 6.9926643 2.8432872 3.141292 -0.53018844 2.7659569 -1.7660226 2.4570532 1.9268646 3.0641646 3.195585	11-oxo-ETE(1-) is a polyunsaturated oxo fatty acid anion that is the conjugate base of 11-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of an 11-oxo-ETE.
54675767	-0.3347299 2.7444887 -0.6244583 -1.5297356 -3.7187743 -6.3626947 -0.83446 1.2699051 -2.555921 3.1762946 2.5956287 -3.6055 2.1793914 -1.635134 0.8041105 -1.841699 2.5580063 -0.67886186 -5.45061 2.9566412 -1.1365206 -4.450514 -0.57580674 -7.258434 -2.4914877 0.5136254 2.7746134 5.7644606 -2.618607 -4.9036317 -2.6782463 -0.7655318 2.219302 4.456447 3.0781755 4.5555887 -0.35506377 3.3878613 2.4753554 5.583597 -2.7638462 2.294075 0.049197942 -1.0575453 -3.118375 2.2877095 -0.097190514 -0.24789536 -2.3633487 0.55031824 4.044868 0.7034653 0.26759094 3.8029692 1.868643 1.9117504 -0.6581999 1.2369208 1.0846874 -2.3690653 1.2748295 -2.694816 0.38663587 3.696522 -4.4683647 3.038034 2.6544266 1.5727526 2.55548 -0.8169265 4.491011 4.516336 -5.345597 -1.1681752 -2.7054873 -3.1498103 -5.107169 1.5997182 1.7304893 2.9776747 -2.8787835 -3.7251635 -1.7051383 3.0846584 2.80307 -3.7894943 -5.242298 1.288952 1.462988 0.69582826 -0.06438847 -0.77540654 2.0053477 4.2765207 -1.4350471 -0.017696105 1.3760557 -4.1073003 -3.4744253 -0.9494744 3.0453985 -2.2746108 -3.8168943 -3.632597 -0.99004436 0.023725137 -3.6716588 0.5757798 0.18003467 2.4904335 0.61168027 -0.53615296 -4.3191643 -2.6780922 0.08489752 -1.5816187 0.20964569 5.1388454 1.2373009 4.2624044 1.0168992 -0.7356744 0.52013284 -2.1630583 0.5790821 -2.730484 5.3777046 4.565511 -3.291496 1.111138 1.233028 0.6655241 -5.71947 2.8466003 4.6597495 1.1893204 -1.1599717 -0.9840498 8.868941 1.7277143 -0.72378093 0.75772154 -0.92263466 3.8915787 5.221337 -8.486586 -3.5896647 2.3501582 0.01175265 0.96590495 -1.1499135 -1.826902 -3.3992386 1.5692197 3.0366251 0.70058465 5.255757 2.329929 5.0529165 -1.79171 -6.800482 1.810034 1.3775824 -1.9811954 -0.033529893 -3.1695342 7.4615483 5.2673926 -3.9017487 0.016167186 -0.23407125 3.0364485 2.6031308 1.5179449 -0.7856592 -0.10265968 6.3487415 3.674028 -2.2888176 -2.6214554 3.1490104 -3.8646894 -7.1875353 0.27037233 2.0791988 1.4411342 -5.450319 -0.26258618 0.46692723 -0.21259083 4.6633987 3.5874422 4.1419697 -1.2951362 -0.5974527 1.8506736 6.7789774 0.21065065 1.5385864 -0.67305434 -3.8497608 1.29199 0.068453506 3.9338274 -2.003373 -1.9939457 4.5354214 -1.0260366 3.4482324 1.8400586 0.43480873 2.381918 1.9979057 -1.8571016 7.211603 -1.5210238 -3.1615431 -3.439247 5.143554 0.32305086 -0.3385618 4.237499 -5.2042265 3.5010042 -5.2335024 2.155624 -1.4566153 5.170728 -1.2478673 1.6065619 1.3242855 3.4224124 -3.443539 -1.0892394 0.15172118 -0.3792501 0.16606906 -1.7407821 -5.5374894 -2.3800914 -0.39107984 1.2332641 -2.0413015 0.61833084 0.15741672 -3.4982574 -0.9355178 -0.026310265 -3.9989443 -0.77146864 4.91998 0.40212375 -1.8487712 1.7718987 -0.67540234 -1.1277312 3.8606339 -1.5246459 0.4703806 -2.1250765 -0.5180579 -6.0472865 -0.86745834 -1.7271174 -2.014927 1.2876327 4.6360693 -0.013083853 1.7369839 -2.858063 -2.0237663 1.6031108 3.609488 4.1201534 1.1386657 1.8324261 -2.639741 -0.4925534 -2.211182 -0.49393034 -4.5894094 3.148509 2.1033194 -1.4765635 -0.36740386 -1.2295117 1.044415 0.38117987 0.9504272 1.3294134 6.3177156 -2.706038 1.2491338 -1.1700053 -1.0259326 -3.1041324 1.0424426 0.09837583 6.0091314 2.9638546	4-carboxy-2-hydroxyhexa-2,4-dienedioic acid is a tricarboxylic acid that is buta-1,3-diene-1,2,4-tricarboxylic acid substituted by a hydroxy group at position 4. It is a tricarboxylic acid, a hydroxy carboxylic acid and an enol. It is a conjugate acid of a 4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-).
441738	3.4109552 4.7500196 -3.9522817 -0.19898266 -4.304014 -4.794936 -5.129963 -0.5778863 3.446836 8.739092 6.411914 -6.479751 -2.9774318 11.501674 4.7680054 -0.21841276 11.8907 -2.574113 -11.47135 5.7192187 -3.8168135 -11.597772 -8.539546 0.529729 -8.601419 3.0707028 -1.5248823 12.86505 2.0522168 -8.812794 4.9869127 0.80269766 -1.846509 8.06032 12.849466 -1.2036577 -1.7751572 5.3738317 -4.6086564 -1.9940472 -6.8044853 4.485264 12.09435 -3.6873858 -0.9251596 -4.75883 2.5076401 -2.907226 -1.6633948 5.975043 7.185387 -7.5823207 7.3276453 0.28332657 3.3841577 8.297992 -1.7216749 5.51687 -2.0591292 0.09408441 5.3040447 -7.2725687 -3.9882483 14.180773 -4.653715 -3.6659994 4.5724635 5.4018817 1.8790176 -4.4675174 -6.7050066 -0.39254156 -6.7799535 0.102510065 4.822784 -4.998864 -2.509716 11.793764 5.685395 5.469632 -2.8090131 -0.7728259 0.4009027 7.0521173 2.8441935 -4.6266084 5.4350357 -4.9194508 10.750818 -4.469719 3.8916965 -1.0657477 -4.051854 0.60093284 -3.7990685 3.496345 0.38328567 3.2887483 -1.7741017 -4.055104 1.5936971 -11.316184 -6.9659843 2.274349 8.583459 6.7072225 -3.9723427 -8.109434 -4.6827464 5.3342323 -8.518725 5.7087708 1.9363277 -3.2716746 9.9907875 -5.2038083 -1.5228434 -0.476437 6.093566 7.788597 4.911446 3.1995137 -4.259172 -2.730907 9.682449 -13.755894 10.806593 3.9839768 -4.6074047 7.6505957 2.8598306 1.3883353 -10.2286415 4.4264126 10.989783 5.150462 5.691877 1.8020344 7.58278 7.559484 -4.6507454 -0.10579107 0.41577756 3.0394354 2.6440911 -4.215248 -4.722554 5.695117 -6.612191 -2.3135736 -1.4019889 -3.2611003 -8.347323 4.8097067 4.035336 -3.1885922 6.260084 2.827672 6.6553855 -5.9209876 -6.3617744 1.8428879 -6.1621785 -1.5411628 -7.8158536 -0.2170754 13.94381 5.890108 -7.273661 -4.062401 2.8516943 6.0703287 3.1031287 2.4150667 -3.0675387 -4.1606426 -0.29721934 6.88751 -2.7992105 5.041838 -5.5331793 4.1033683 -9.391101 -2.2420352 3.5414762 -1.7007444 -4.052728 2.1855536 2.7754445 0.55633205 6.4605694 3.2480254 2.9481645 -2.0198686 4.6283603 0.2737067 7.194186 -1.5856934 2.3115706 5.4190245 3.7655456 0.1267184 3.9036086 9.221823 4.781636 3.1203558 5.078308 -1.5075207 1.6283107 4.6470065 1.0925554 -0.61352843 -3.022893 -7.856099 1.6482766 4.000454 1.9733168 -0.007047415 -0.29922318 0.41579407 4.179122 -9.689414 -4.45372 1.2977018 0.15228266 -9.441105 -2.6076305 0.16597366 0.78132164 4.349505 1.8794714 1.6131867 5.0675726 -0.43933904 1.546471 3.784786 1.7224157 0.48590317 -3.523621 -8.59163 -6.1376095 -2.4729347 -7.310241 2.573554 -4.660361 -1.9837816 0.30590925 4.700736 -5.109426 -7.147043 3.6729937 1.1469624 -2.983335 4.2098827 1.5807227 8.427151 5.643318 -6.317688 0.4462781 0.6129489 -6.970594 1.5909166 -4.364847 -0.64873767 -4.647289 -4.548522 3.049805 -1.1512793 5.745403 2.0314918 -0.15928954 -2.913401 -2.3568287 8.333314 8.618842 -0.69216037 -0.9663297 2.7431912 -1.5217667 -4.7844276 -12.069669 -3.4369378 -0.016888388 4.5576515 0.5197313 -6.787882 -11.182688 -1.3194292 10.464718 5.0114884 2.9727972 -3.4717572 14.042128 2.6507204 -2.8178082 -14.727405 4.068847 -3.217239 2.5591063 6.9098682	Icaceine is a diterpene alkaloid that is 6,18:14,16-diepoxypimar-7-en-18-one substituted by a hydroxy group at position 3 and a dimethyl amino group at position 15. It is isolated from Icacina guessfeldtii. It has a role as a metabolite. It is a diterpene lactone, a pimarane diterpenoid, a tertiary amino compound and a diterpene alkaloid.
70678569	-2.0775425 7.8313475 3.7878573 -0.54340696 1.365839 -33.075153 0.9628949 4.190586 14.632456 8.217721 7.365511 -9.214235 -14.34152 8.731969 10.868868 -10.574289 0.65383977 -9.704478 -32.671654 17.004051 -17.073626 -19.146307 -14.179553 -9.032239 -10.649852 2.0075753 2.945864 9.015527 -5.773338 -5.700646 -2.6519403 -4.78992 1.5020182 16.235115 20.475903 1.9411584 -8.61509 15.382812 0.381371 -2.2073643 -13.521445 3.490735 0.20628938 6.301603 -6.582425 0.7981081 5.148083 2.8998857 -7.315022 27.784985 12.363118 -1.7189415 18.1596 7.524278 15.976529 4.0234327 -10.402355 10.937508 -9.654977 -3.8991897 9.378059 -7.9428554 -2.484509 3.8671622 -12.629559 0.7223469 7.6583066 7.0474863 2.3448708 -9.147261 3.9849892 1.7459447 -10.830715 3.2612743 -3.9315555 -12.913608 -27.099941 17.554956 5.014077 9.963803 -8.729715 -13.419985 -8.351785 4.819594 5.041764 -4.4426336 4.2911267 8.583911 11.275667 -0.98742354 -0.28645408 0.085743755 -7.628662 6.2514014 -5.751532 -4.74381 19.293932 -1.7545455 -1.1153643 -1.998633 5.0920777 0.2636943 -20.977839 2.460701 12.099873 3.7744358 -3.4926891 -6.0070095 4.1387672 4.854437 -20.49499 8.055092 7.192402 -3.3115396 21.053123 -7.8905263 -3.0426455 4.884368 12.124042 17.002008 19.18406 1.8070246 -18.711853 -13.056709 12.323215 -24.796968 25.179722 7.2052164 -12.915233 10.283094 2.6513412 1.1913888 -12.051704 21.760193 24.18246 5.6622186 16.015944 -8.125756 17.647795 17.729733 -12.33819 -1.798965 4.315289 4.552088 33.281754 -5.6505733 -10.040173 22.889034 -11.714926 -0.14440757 14.705667 1.4094683 -5.3592234 -4.332884 1.5499818 9.135791 22.781721 7.7777557 21.607758 -2.4418125 -22.34205 2.3245237 -14.2432575 5.225984 8.440684 -8.801037 34.0546 7.701017 -19.580912 -1.6272018 15.341047 14.920749 12.294005 -3.4200373 -3.8692207 2.3794332 20.044033 20.539667 -0.63818645 -4.255433 -11.916633 13.283305 -14.503741 -0.28536883 1.1000875 -1.5754772 3.8197303 -7.9677734 7.806573 1.1128322 11.621806 12.854849 6.7230873 13.307805 -4.196092 3.6891892 7.5648437 1.7474225 0.10707742 0.94492507 -5.067397 -11.144146 13.772249 23.053719 9.09585 2.8866196 -2.4127762 3.1669533 2.2995906 16.446918 -4.069287 -4.160455 -12.54259 -3.2174222 -3.7920482 8.430185 -1.5787449 -4.620068 1.2841375 -8.239314 -6.906633 -3.6063988 -5.505598 12.645887 -4.3610206 -17.904156 -9.787758 5.8078084 6.445104 7.143119 -0.81098145 11.182037 4.036338 5.612702 -0.99299073 1.1240004 16.9365 -1.7985029 -18.45372 -7.744129 -1.0211077 -5.4198546 -3.0717134 -2.9404204 7.7795954 3.8311532 9.392085 -10.430587 -5.6483116 -3.923438 3.4494386 6.7391906 -5.099693 7.8183503 2.4861138 10.6584015 0.6518198 -22.330772 -4.8437047 4.1669617 -5.0906453 -8.493937 7.078984 0.15058921 1.9581863 -9.547827 6.078011 11.357311 12.153603 3.8407857 2.484936 -0.95501965 3.7702684 9.686475 24.851454 13.944553 3.1422682 -11.069356 11.998492 4.757746 -2.5060124 -6.9591994 -2.249107 4.939133 21.31273 -17.103222 -1.7753631 -6.607716 20.366934 6.092904 15.834489 -11.186099 24.476723 -4.120956 4.1153803 -19.679455 -6.341635 -5.5252447 15.933351 5.4768744	Heparan sulfate alpha-D-glucosaminide polyanion is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units and protonation of the free amino group on the glucosamine of heparan sulfate alpha-D-glucosaminide; major species at pH 7.3. It is an organic sulfamate oxoanion, a carbohydrate acid derivative anion and an ionic polymer. It is a conjugate base of a heparan sulfate alpha-D-glucosaminide.
14989482	-0.098195 -0.155518 0.6605208 -0.923802 3.3924491 -0.3346144 -0.38895592 -0.34851068 -1.9264381 1.3224701 2.7021964 -2.8441184 -0.41072208 4.7879295 0.9952564 -1.839996 -1.4986887 -0.60051906 -5.2432165 1.0969626 -0.21348739 -2.993906 -1.077803 -0.28930575 -1.6346989 2.3272681 -1.1968161 2.854354 -0.19127467 -3.5179362 0.034890413 -2.215462 -0.54729927 0.32837126 2.1772966 1.9002101 -1.187059 5.087636 0.5679084 1.2247674 -1.423986 -1.4175956 -1.8417616 0.07893027 -2.925718 2.165351 2.3779492 -1.0636607 1.2331592 -0.03297864 0.8833661 -1.5075372 2.5460684 -1.8337078 2.045601 -1.3927023 0.3579886 0.32919687 -0.79886013 -2.1867044 0.2857942 -1.952824 2.1834867 1.44121 -0.032186218 1.223589 -0.11993471 -0.47279692 -0.15238671 -2.6093256 -0.6115131 0.46924084 -1.0986592 1.3267922 1.2340183 0.8007834 -2.5480871 1.4779618 0.63168454 1.8204997 -0.29567447 0.4464096 -0.94139314 1.3215654 0.011731658 -0.274615 1.869608 0.3936409 2.9429839 0.67324185 -1.9614526 -0.13773459 2.1435394 -1.2333515 -1.0324128 1.6642877 1.3899797 1.5940653 0.6787051 1.3669708 0.772739 0.1658373 0.27178368 0.4877507 -3.118694 0.81023276 -0.021244302 -1.2565222 2.7363088 2.6162703 -3.2386413 -0.039170742 -3.0281017 -1.4390075 3.1559775 3.2445214 0.09980376 1.4053087 -0.30429858 1.7344307 3.1677501 -0.3164795 -1.7207848 1.111812 -0.26221144 -7.083313 3.641861 4.054043 -0.5824992 2.507372 1.1316022 -2.1363132 -1.6012855 0.047100477 0.82577264 2.2254112 1.4850721 -0.41697407 4.271754 0.4960752 -2.9793403 2.1290543 1.4577602 0.30066463 3.8595195 -1.9211056 0.038376063 2.5638084 -2.3066514 0.43965632 1.8236241 -0.93381494 -5.176307 0.9300496 -2.1265488 2.2287793 -0.041110568 1.899913 4.467132 -0.19014272 -0.39911193 3.206191 -1.7126596 -2.2594647 3.0783262 -0.4234326 0.565844 3.485804 0.8201014 2.5770636 3.5483263 4.17009 0.88291556 2.2719178 0.30354416 0.9525608 5.7207584 0.89553654 -2.7353477 -2.7424629 0.3061831 0.4959296 -2.0559072 -4.390309 2.0818045 0.13833436 -3.5825968 1.8017586 -0.62921274 0.7735961 4.366558 4.1187963 -0.61759686 -0.5825391 0.54352766 0.0590425 -0.46278387 2.0137346 1.053556 0.8806685 -0.30678594 -0.95141625 0.3122866 -0.4059952 2.2037497 0.20926932 -0.06409669 -0.8928635 1.5541089 0.8512742 -1.2314146 0.61970353 -0.5240126 -0.9908463 -1.4464129 0.88860214 -0.42943126 2.4881852 2.100147 -1.4038959 -0.2861561 1.1271383 -0.8111745 -0.40961018 -2.1537097 -2.1769133 -1.6957448 -0.20558855 1.8542397 0.092015356 2.967498 1.4178535 -0.46962205 -1.2343788 1.5784372 0.10236869 1.3799121 0.07041767 -2.4899209 -0.16282913 -0.92177033 -0.22882886 0.687015 -0.715758 1.0987676 0.5145865 -0.38966805 0.8373345 -0.4216879 0.545248 -0.4605074 3.563046 1.4066238 1.261345 0.79152054 -0.66638863 0.9196955 -0.4218968 -1.4216223 -2.290682 1.4320831 -1.5926052 -0.9989598 -1.6524352 3.2752674 0.94885755 1.5294492 -1.7873967 1.902034 0.51062155 -1.3810759 -0.14536434 1.7629445 2.0072038 2.3195767 1.3020207 0.3837571 0.034116507 0.43783832 -2.3845367 -0.48253417 -1.1288986 -0.954154 0.77778447 1.6624044 -0.0050786138 1.9381114 -0.13694093 0.4986471 0.62847364 2.3710108 1.701879 1.8885181 -2.0073295 1.9283558 -3.5232928 -2.3156862 3.1630785 1.8661318 1.1972797	(11)C-choline chloride is a quaternary ammonium salt that is the chloride salt of (11)C-choline. An intravenous radioactive diagnostic agent used as a tracer during positron emission tomography scans to help detect sites of recurrent prostate cancer. It has a role as a radioactive tracer, a radioactive imaging agent and a diagnostic agent. It is a chloride salt, a quaternary ammonium salt and an (11)C-modified compound. It contains an (11)C-choline.
71414	2.7115772 7.7268376 -3.0842714 -2.2873352 -6.5311394 -10.738298 -7.431152 -1.3552504 5.2038827 11.707532 9.682185 -6.2318425 -2.9739459 11.270771 3.569659 0.42191365 13.985665 -3.7274232 -17.988777 6.915386 -5.68324 -17.231014 -7.192439 1.4698586 -8.563467 -0.46798274 0.2198951 14.169483 1.3242793 -10.73496 -1.0564833 -1.4417238 -1.4658972 9.241786 9.140683 1.980751 -0.59534323 9.496428 -4.7924504 -1.3700671 -5.5576982 8.359627 11.273643 -9.310058 -3.5219748 -4.069846 0.7762084 -1.7637573 -2.5779104 6.3895445 10.834542 -6.1053886 8.687042 0.7556546 5.3156533 7.791621 -1.1234273 3.0709026 -4.1979628 -2.5528145 10.798228 -5.114965 -3.449393 11.683645 -6.3347783 -1.6986617 6.99986 6.080461 3.000046 -1.4246745 -5.787065 4.485944 -12.389247 2.9477596 3.0745974 -6.0901136 -4.9801917 8.14149 6.0103993 6.663279 -3.3063824 -3.6414692 -2.3135903 8.782088 3.128841 -9.284198 7.178761 -1.6761184 14.227941 -3.302587 1.3919829 -1.5641503 -1.5105778 2.7739367 -4.4527125 7.0018473 6.434691 1.320657 -4.94207 -5.488146 2.813964 -9.251305 -8.406097 -2.3469088 5.113768 5.2439775 -5.8833265 -10.323604 -5.647377 12.340665 -12.27358 1.338722 2.748009 -1.4134755 9.661847 -4.507721 -0.92154807 1.1891139 5.023488 6.244316 4.654856 0.026239604 -6.082 -3.3578453 8.667825 -14.548163 12.855761 8.568449 -3.7041945 12.420691 6.142123 3.1679053 -13.849021 6.513236 14.405043 6.617081 5.09132 2.9719803 11.646447 10.423154 -5.69508 0.57399005 -2.1085489 4.1785975 7.4836717 -12.4197855 -8.419546 4.914883 -5.8753047 -0.99978113 -1.2530379 -4.061911 -9.843241 2.5832505 3.1201975 -1.4910369 10.667524 6.7387247 7.826489 -4.6370134 -7.738966 2.1283345 -6.489942 -4.5058103 -9.093508 -3.319111 15.762774 4.516577 -17.23005 -2.5889137 4.3182306 9.478154 4.822743 4.0336933 0.34889603 -7.74321 8.12499 10.904698 -4.018079 1.809761 -1.2490325 6.491573 -12.332521 -1.4780016 5.121364 1.152838 -12.776927 7.5024056 3.3883283 2.8708017 11.204255 7.8612623 4.99099 -6.5098147 5.7794714 -1.6041052 13.076942 1.7051477 -0.47299767 5.109414 -0.97234493 -1.901897 2.4659536 9.100377 3.8255622 5.318609 5.463686 -0.18454428 6.0682282 8.665556 -1.4636832 3.1319385 -3.6251943 -7.6593065 5.3444705 3.3937128 -4.3831635 0.5557915 -0.12121871 1.8028076 3.070736 -6.436822 -5.535805 0.20386901 -3.9130878 -7.0880737 -1.1040306 4.1681523 3.5330646 4.357768 5.256738 9.274048 2.7810776 -6.712108 0.93132484 6.857408 3.5911865 -0.9782175 -5.5681987 -12.356927 -3.835023 4.2757177 -6.1858573 5.986931 -6.191279 -7.1263475 2.2875714 6.003852 -5.2448 -8.67471 3.4914725 2.6296566 -4.3919086 1.796384 -1.1209514 6.505578 4.003836 -1.8221669 3.8478703 1.6471395 -6.1701093 -0.8643389 -4.621259 1.3391129 -4.6936293 -5.2620015 0.3426222 -2.8115227 2.1581204 -6.092914 1.799433 -0.9488953 -2.7732553 9.414311 13.084885 -1.7267708 -3.0113559 0.6156969 -0.5291106 -4.1289315 -11.527527 -3.1274126 -1.0228796 5.29759 2.2686727 -5.632274 -8.6724415 -0.3172857 7.9362435 4.746491 5.535367 -1.9494717 17.270704 1.0789487 -3.094135 -14.581401 4.8459463 -0.4966019 3.76539 8.731065	Diflorasone diacetate is the 17,21-diacetate derivative of diflorasone. It is used topically for its anti-inflammatory and antipruritic properties in the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a glucocorticoid, a 20-oxo steroid, a fluorinated steroid, an acetate ester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a diflorasone and an acetic acid. It derives from a hydride of a pregnane.
7048563	2.6355226 4.417676 0.5778678 -2.151124 -0.94158363 -3.861697 -0.6946678 3.100054 -1.199376 3.549433 4.9555607 -3.0653808 -0.66481316 -1.320646 -0.12786481 -4.5933185 -0.8297874 -1.5800483 -4.3003373 2.9129908 -5.3072877 -4.328175 -4.0802326 -1.9235585 -3.093394 1.6494951 -0.312466 1.6144882 -1.3175606 -5.311735 -2.6426907 -2.738459 0.7141304 3.3656027 3.880309 1.1397293 -0.6848489 3.413821 1.1309432 3.457416 -4.1361156 -0.5323681 -0.7081001 -1.3305767 -3.1063027 2.8503575 2.5189538 -1.6281395 -3.174752 -0.91280997 6.216476 -1.6421704 3.3269706 2.8464184 3.9986956 0.06018448 1.6646891 -2.210746 -3.9686632 -1.5521023 2.8111372 -1.6505185 1.3393044 0.7211295 -1.1511506 3.0124202 3.0134583 0.82124406 0.17851603 -0.831434 1.4989417 1.829558 -5.7061415 -1.1695538 -2.7042103 -1.2551858 -2.904807 -0.7472855 1.1045663 1.4923859 -1.9034324 -4.184635 -3.4556844 0.914293 1.5435114 -1.7046046 1.2543565 2.7982306 1.076525 1.6155615 -1.5251346 0.729248 -0.69672966 0.42066175 -3.2299495 1.4786961 3.9199243 -1.862691 0.53833735 0.15517466 3.7476194 0.3733086 -2.3329527 -1.4464079 -2.4707727 -2.155401 0.5751058 -1.7639825 1.7125754 3.0778859 -4.2376847 -0.8754826 -2.147523 1.21205 3.1660688 1.5190537 0.9046012 -2.193442 1.5810735 1.9888549 4.103468 -2.154082 -4.6893735 -0.2953666 0.2900911 -3.7381573 4.4648013 4.8398714 0.5287927 1.9383203 3.115549 -1.420788 -3.241911 2.728343 1.8227125 0.8885863 2.9333692 -1.5534124 6.375858 0.21592906 1.1756004 -0.45969397 -0.3751804 2.898122 5.234764 -3.4908204 0.09554401 5.5983367 -1.7820098 0.31824037 2.1512926 0.32962134 -4.1916323 -2.0760963 0.3385928 0.88630307 3.6948307 2.7031066 1.9225674 -0.33781195 -3.1818004 1.4464579 -2.928121 -1.5404083 2.1296074 -5.2731676 4.515533 2.8574932 -4.5839505 0.6114112 0.91203326 2.9000793 1.7544775 -0.16061884 1.4266696 -2.1515424 5.3088636 3.360477 1.6962881 -3.0573227 1.1595185 0.1937375 -2.6844037 -1.0784136 0.07065603 0.028450437 -2.853427 1.569309 1.9731156 1.7313173 4.4926963 5.768757 0.22092496 -0.44992808 -4.6135798 0.40063596 3.0112348 0.72357047 -0.4942209 -0.72910637 -4.9505963 -2.6990929 2.550596 4.742778 0.11288064 -0.41293618 1.5641524 1.352049 2.9790752 4.3335257 -1.3812416 1.1169807 -0.4307575 -0.071949124 1.7176548 -0.93006474 -2.1158311 1.0166656 2.7737582 2.2866833 0.17561588 -1.8857094 -2.4555519 1.3743236 -3.1300337 -1.8232459 1.4517298 -2.4224308 -2.3567464 -0.24371909 -1.0553702 3.0653787 -1.9877305 0.03222698 1.957354 0.7972104 2.7498899 -1.7812885 0.887082 -0.16115353 3.704072 -0.27646843 -1.5972476 -1.3586582 1.7915747 -2.0733469 1.6999187 1.7497948 -1.2087328 -0.26937157 2.718066 0.9221406 1.8175286 1.8754361 0.00067298114 1.9215004 1.8699647 -2.686991 0.51409554 -2.8536723 2.1456723 -1.3968478 0.43772525 -0.74487424 1.7647661 -0.004874468 0.059344992 1.384965 3.389229 -0.77099377 -1.932045 2.6248472 5.3813477 1.2796848 3.5423498 -1.0260203 2.7331955 -1.5609915 -0.6208506 0.00732404 0.10011199 -2.7170377 -2.071226 -1.0334501 3.8104744 -2.3606274 0.7530058 -1.0868568 -0.32602018 -0.9570941 6.560185 0.41197702 1.2021635 -3.089453 1.6124713 -2.4134746 -1.4464604 2.3054893 2.976248 1.682656	N-phosphocreatinate(2-) is dianion of N-phosphocreatine arising from deprotonation of the phospho and carboxy groups and protonation of the guanidino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-phosphocreatine.
126456525	2.5113475 3.1359031 1.3255575 -6.515036 1.0686923 -4.4909225 -1.8343122 5.496116 -4.833949 3.0125358 4.080525 -8.112044 0.061502002 -3.0908294 -2.429781 -4.50486 -2.0846066 3.2951632 -6.5673366 -0.27597854 -6.2105403 -4.2827206 -0.7545541 -11.346487 -1.8845625 6.670329 1.4905127 6.490321 -4.797825 -5.301898 -0.29235 -5.1875825 -0.8108138 5.773177 5.237806 4.9354606 -3.7464983 11.37046 -2.5128257 7.6517596 -2.8080764 -7.469485 0.005181838 -1.4449899 -8.688554 0.6197964 -2.5502625 2.6107144 -0.80092067 5.6471844 5.8749285 2.986233 4.872872 5.3329597 4.1751194 -5.321442 2.8949833 -1.6358359 0.27690956 -2.325088 -1.1573789 -9.537922 1.8699427 9.968409 5.235377 0.48813358 0.001347065 -2.0313435 2.6503727 -1.6450962 0.48460072 -0.6407823 -4.4659038 4.346928 -3.1156707 0.30316293 -0.5435656 4.112921 0.88229173 1.2727462 -6.0225782 -2.7061756 0.57726264 5.011166 2.0681806 -1.3020614 3.1460283 3.8333716 9.028733 -3.5701718 1.5118159 5.9416227 3.4647279 -1.058754 0.42928383 0.058282763 0.62536657 -0.48388126 3.6500978 5.6655364 4.683113 3.735425 -4.6735826 -1.9275315 -7.2410364 4.461603 0.3256228 1.6144433 2.487128 7.5882306 -4.3062725 3.9729912 -7.1362214 -1.0715818 1.4093863 -1.1928599 -0.20907956 2.957476 5.1564107 7.588835 9.791192 3.0419705 -6.249131 -0.9512733 1.6442438 -10.293161 5.471835 8.972949 0.25220162 3.8448124 10.03493 -5.6789756 -3.9109015 3.14456 5.2031584 -2.2915428 3.4507287 2.2262774 12.250535 -1.6259763 -5.8968844 0.6806404 0.21333274 5.472663 9.056185 -12.310785 -3.398174 7.9716983 -5.640617 2.0706234 2.1030712 -0.14766014 -6.6791735 2.2421453 -3.8408186 2.3649635 5.9326925 8.348768 11.147646 0.105815314 -8.858634 2.2539806 -4.275417 -6.862343 6.0942984 -0.5393984 5.088376 6.8489714 -4.3060274 6.1798205 2.7980118 7.564018 -1.1532766 0.8379972 -1.9637882 -1.0410769 10.917742 5.070622 -9.452768 -12.33148 2.4669743 1.0875753 -4.5308275 1.9010196 6.20611 3.5598092 -2.6457253 1.4102023 4.7573814 8.369953 2.6801882 11.284644 -3.3924341 -0.21173134 -1.9761078 1.4963393 1.0224059 5.88241 3.6808279 0.5128801 -6.1366076 -0.8083194 3.0987146 4.0869546 1.3758324 -6.8638835 0.912501 0.5281161 0.91397494 1.6803873 -3.1243877 -0.68222 3.5604088 -7.4018826 0.5749867 -1.5092212 -6.915993 -2.4351826 6.754301 -3.1992984 -2.6470206 4.5384927 -4.0931473 4.3872623 -15.79203 1.0838847 -3.5238369 1.1198772 -6.2187514 5.86672 -0.4295655 1.68419 -5.020855 -4.470234 2.147152 -0.0014244597 9.846682 -0.23858675 -3.125198 1.023314 0.008354783 -2.363767 2.3865469 -2.4184713 4.4510016 2.0785234 1.6783333 -1.4498992 -3.959978 5.2366257 6.0156965 -0.2042552 -1.377469 2.9202673 0.26766473 -2.298001 6.0915236 -5.7749844 -5.3623347 -3.5680664 2.1397266 -5.110438 0.044950917 -3.4349542 4.5080833 1.2455559 0.54453164 -5.7755103 7.0138984 -3.0559177 -3.9416254 -3.0200546 2.2239392 2.9920602 1.8280846 8.000252 -2.2814507 -3.3280795 4.543382 -3.679874 -5.2591925 -0.83341 -2.202299 -2.6035447 7.8179336 2.5982437 1.0952308 -0.74457955 5.2515783 3.6521325 8.114467 2.842485 5.589038 -1.2240682 1.6061143 -8.114924 4.1278205 -0.014936373 4.4825935 4.9382644	5-hydroxyoctadecanoate is an hydroxy saturated fatty acid anion that is the conjugate base of 5-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-hydroxyoctadecanoic acid.
100945784	6.7631297 8.85047 -0.23206128 -4.1213694 -5.2929344 -15.502275 -3.7513657 0.12002745 6.266523 10.181005 5.1937737 -9.05791 -5.675638 10.64291 2.2134466 0.0459684 12.181639 -5.2580757 -17.436098 10.705503 -10.349653 -13.454179 -12.245318 -4.480516 -13.704835 4.3051963 3.2820015 18.566101 -0.96131 -8.093771 1.5786606 2.8360994 -0.5114772 11.238597 18.976 -0.08129516 -3.6677017 8.385305 -3.6584063 2.676936 -11.015442 3.3774636 10.113468 0.32225525 -4.4809074 -2.594612 2.9843807 1.4938195 -3.453619 14.400734 8.355315 -4.5346775 8.394997 -1.255335 9.176196 7.0397696 -0.58901775 10.325715 -2.4626267 -0.55625874 7.8811502 -11.69006 -1.9220953 13.8270235 -7.928389 -1.3266835 4.5787897 6.299856 4.017371 -7.30587 -5.119133 5.8334756 -10.199477 1.3702381 3.8296125 -9.682635 -10.377438 14.0975065 3.4278605 6.1391487 -7.885061 -5.715931 -3.4772823 10.290631 5.5938106 -9.897568 8.027625 -2.765409 15.268948 -7.025875 4.835931 -2.6097977 -4.1179624 4.929522 -3.7933125 3.2217093 2.0004375 1.9124279 -3.815024 -3.9726133 4.8541155 -9.545504 -14.885662 0.49265 8.937831 6.973225 -10.400652 -8.018498 -6.6886983 10.60789 -11.7569 4.5778174 7.701546 -0.74790794 11.78891 -10.438821 -1.8356078 3.4233406 10.62087 11.530832 7.478824 4.1003366 -8.344078 -4.9388475 8.672618 -18.41109 17.29487 8.505031 -11.378213 11.212057 4.9787917 2.976079 -14.578983 8.127238 17.19576 3.1996698 8.798045 3.387286 15.8002405 12.02537 -9.664376 1.1092968 2.683623 6.5442424 9.3089285 -8.897323 -10.117701 12.413982 -10.075609 2.0876575 -0.084478974 -0.61481136 -9.465968 3.496589 5.492545 0.056033567 14.018692 8.146329 14.979996 -5.641354 -17.194815 2.40186 -9.5911045 -5.4839344 -10.674792 -5.092036 21.764277 6.214696 -9.542266 -3.049725 1.2029147 8.540534 4.1502876 2.0463436 -4.765206 -2.4974039 6.05627 15.322429 -5.6183124 0.5994189 -5.597963 6.6655517 -12.305876 0.95443434 6.8135276 -0.5600729 0.69230354 -5.119542 4.850878 4.3787117 11.6838875 10.8711815 7.1058173 -5.042233 2.365201 5.5283785 8.732675 2.6322477 3.6941328 4.5476356 3.104546 2.048616 9.438022 13.340514 6.761168 5.499252 3.31627 1.4188985 2.6151648 10.508052 1.1762903 -3.4636064 -9.094327 -8.003398 1.1244438 6.372327 -0.28443956 -5.740282 1.542591 -1.7180562 3.9354856 -6.5897593 -5.9223495 4.776004 -1.364004 -10.729208 -9.326 3.1179602 0.051372446 9.072388 0.21256456 -0.4921586 4.293511 0.61169094 1.9442115 5.2757506 9.918955 0.91893554 -5.4562087 -10.3533745 -8.66198 -2.7858384 -5.0562243 2.3741953 -2.7715 -0.18874936 -0.95919156 2.6754153 -4.7253895 -6.7130876 6.711758 1.8142067 -5.6827965 6.2788496 2.6338513 12.86175 6.8614697 -10.486712 -1.8807471 4.603564 -8.797993 -0.41856965 -3.3328013 0.20744291 -4.30216 -4.470449 4.860631 -2.0401723 10.343119 -1.6533166 -3.2872107 -2.2380435 -2.6043303 6.8761206 14.632974 4.9172745 -2.9124045 -6.561252 -0.08094424 -5.543194 -9.34314 -4.8620286 2.932761 -0.11298697 4.0168695 -11.450399 -14.400123 -5.4582844 15.216673 5.6661325 5.712979 -5.099949 19.478823 -1.6247096 -3.3058434 -18.14298 1.0123327 -5.8723783 6.0706406 7.0199394	Lithocholic acid 24-O-(beta-D-glucuronide) is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of lithodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and an O-acyl carbohydrate. It derives from a lithocholic acid. It is a conjugate acid of a lithocholic acid 24-O-(beta-D-glucuronide)(1-).
54528825	-1.677499 2.8808947 -0.81404686 -3.8252594 1.6785042 -4.313588 -3.3246129 3.6763005 -2.5506597 2.0793982 1.5745566 -3.190612 1.6775937 0.10003278 1.358454 -2.666834 0.610431 0.8026124 -4.897161 2.7431464 -4.268278 -2.885026 -1.0555246 -5.5387893 -0.26542783 1.5447366 1.560325 3.3285804 -2.8243551 -4.741599 -1.1112034 -1.8465456 2.2466137 2.7976098 -0.392612 3.5890627 2.1582787 3.8909302 0.69460696 3.8108387 -3.604276 0.6032982 1.7204263 -0.73813665 -4.6551805 -1.0106051 2.8436613 -1.1847583 -1.4818625 2.3841825 3.618221 1.1681389 3.2439606 3.1069975 0.33277354 -0.5226036 0.39556703 -1.5180004 -1.8740946 -1.2799952 0.058863282 -1.8969135 1.8800821 2.1748207 -1.6376437 1.1584396 0.13193852 -0.19147325 0.6131526 1.2396092 -0.033194393 2.9051888 -2.8821614 0.6614759 -1.8113862 -0.0687684 -3.00958 0.8980835 1.4685217 3.4079106 -0.41465208 -2.9670696 0.36708215 1.5199847 0.50142044 -1.2087026 0.3310058 0.69101286 3.2990196 -1.0179429 -1.7302732 -1.1531256 0.099753544 2.2015047 0.54648274 -0.00857535 -0.16335489 -0.1344216 -3.2060387 -1.1531808 -0.4640215 -0.33599147 -3.1724439 -3.2303345 0.7600704 -0.28340515 -0.9828976 -2.2735133 -0.12949118 2.5678482 -2.3040776 -2.3941793 -3.609057 -1.6650696 2.1151545 -2.208741 3.021796 2.734334 0.51872563 3.4673553 1.6232795 -1.1921483 -3.6667593 -0.9162041 3.554436 -4.1163974 4.3049088 4.340832 1.3101177 1.2708257 4.1760683 1.1421201 -3.4764495 2.2394812 4.3317823 0.74616504 -1.1714576 -2.4358065 6.101873 2.1229725 -0.43785977 0.07727638 0.692907 3.708049 5.60767 -7.234648 -0.8338663 1.8499193 -4.8964367 1.4502248 5.056127 -2.369355 -5.3535323 0.37406018 -1.1800127 -0.15775532 4.1725736 1.7529315 3.7650924 -3.7468953 -4.184884 0.26171347 -3.1554906 -2.598287 1.9819394 -4.433814 7.1116605 1.7470852 -2.7397017 -0.46264136 -1.0352024 -0.7362081 4.8187275 0.41417035 1.3188173 -2.4227366 4.3301897 1.7903131 -4.084905 -2.8330653 4.9463444 -1.2805133 -3.343407 0.6905178 4.9581537 1.4094282 -3.696833 1.3609358 -1.1816237 1.4246681 7.15535 1.1878885 0.25547266 -1.9532994 -2.490769 -0.6703909 1.7711633 1.4372997 0.8725884 -2.077248 -1.8796833 -4.073749 0.92324173 2.8520272 -2.1682384 0.7694022 1.7579161 1.2896682 3.9424465 3.6428971 0.7845769 3.1544387 2.2077951 0.5636345 3.5119727 0.8127581 -4.8632274 -0.34907565 0.8868052 -0.78183293 1.0491781 -1.7812849 -4.6647415 0.8567915 -4.577616 1.3707924 2.396301 0.76087934 -1.9929605 -1.3439358 -1.1108311 3.1684573 -1.7895758 -2.4181528 0.20037419 2.1107204 0.61862195 0.35264593 0.12581034 0.78431976 1.383354 -1.8011158 -2.6107786 0.4420931 1.4063493 -2.8865101 2.354836 0.016464818 -3.5363588 0.49890873 4.366742 2.3498936 0.49534097 -0.8383628 -3.0118287 -0.0065163076 4.5110106 -2.9718106 -0.524804 -3.474964 0.14090934 -3.6782334 -2.2254398 1.4795934 -2.5671365 -0.7906846 -0.6496698 0.48759308 2.2438073 0.4987742 -0.91176105 0.73097825 3.265703 5.3316 5.9907784 -2.7569592 -0.30192706 0.99401546 -2.2542553 -0.2161763 -3.5516956 -2.023658 -0.59895873 2.2268429 3.8997848 -1.8975033 2.3742075 -0.18513711 2.799068 -2.007129 6.2650204 -0.7238767 3.3925955 -1.1486136 -0.069037884 -3.74641 1.638908 0.6097369 2.7390578 2.8083236	3-pyridylacetylglycine is an N-acylglycine in which the acyl group is specified as 3-pyridylacetyl. It has a role as a metabolite. It is a N-acylglycine and a member of pyridines.
131953080	0.08316091 10.175814 -1.216015 -9.254967 3.1186311 -11.881535 -4.753221 9.559915 -4.3553367 5.237962 8.45138 -12.534204 -0.3494329 0.55636925 1.315449 -6.615378 -0.70570725 -1.6247362 -14.289051 5.8445635 -11.910673 -9.1933155 -5.775992 -11.837552 -5.6142945 4.5736327 2.7232578 6.8747945 -3.511705 -12.61543 -1.1551104 -3.1311688 1.6614671 10.244232 4.8137517 8.259667 -2.331197 13.223935 2.4503942 8.862084 -5.8628454 -2.5813205 -2.053999 -1.7726516 -10.770542 1.7745204 4.8905554 -0.11501384 -3.5453167 7.0243874 9.608295 0.96944225 5.153093 9.135966 6.6290727 -3.0011811 5.7584567 -1.3013868 -3.5758188 -3.8472736 -0.45487446 -4.2922435 7.659059 4.975231 -5.5953617 4.7906947 6.1134467 2.6484423 -0.19780596 2.170905 1.7728754 0.48370084 -7.756486 3.114001 -5.3842926 -2.630862 -5.008052 3.4551373 9.50935 6.2602935 -8.314423 -9.639107 -3.0311668 7.5327244 5.9931116 -4.852497 0.09743872 6.854625 9.446319 -1.4677057 -2.7357624 0.45291448 -0.70355237 3.5807266 -1.8646475 1.0948877 2.5691645 -5.1652007 -2.0989695 3.5455303 1.3283187 0.8196072 -6.996607 -4.1041727 -2.666323 -0.98752934 -1.0951312 -1.3116745 2.369631 8.505508 -12.320586 -1.1739066 -8.46626 -1.6321447 4.5055766 -3.8634174 -0.29975045 5.6591587 3.559372 10.584374 8.776313 -0.12997529 -11.334648 -5.56534 7.378437 -10.563428 14.44885 11.911523 -2.8204503 5.7867074 9.965474 -3.2610223 -10.902895 9.413544 9.603126 0.73189044 -0.48357093 -6.2008834 17.841623 3.2341666 -1.1529527 -2.813327 1.5240983 10.222056 13.742908 -12.653657 -4.342045 12.787296 -11.007943 0.21544756 7.728177 -3.3587961 -10.450424 2.6477234 -3.0889988 -0.40613112 12.179874 6.448663 8.656744 -4.7576046 -10.842243 0.3693853 -10.282065 -5.9602695 5.968245 -9.882344 17.279875 9.135476 -7.9770274 -0.17207897 0.994192 3.5646725 8.471926 -1.4252627 4.304767 -3.8483531 16.558048 8.556973 -11.848336 -8.531567 6.785966 -3.1716943 -7.1617637 0.8825178 8.041446 5.53924 -7.5241666 4.3567863 3.5400472 3.9868283 13.661159 8.39319 -0.34419203 -4.337033 -7.906121 -0.38981932 3.6147752 2.7009187 2.44167 -2.3039193 -6.8830013 -7.951002 4.8199425 9.182447 -1.2319553 -3.1627192 4.9809175 0.9346145 7.443148 7.694682 -1.7545353 7.5318365 4.2473354 0.66907203 6.6148596 2.150637 -7.1740756 0.9928391 2.9083588 -0.57724106 0.7757315 -2.0731194 -8.886326 3.6161745 -12.330737 -1.6794672 5.3964424 -1.3824286 -2.5775423 -0.32777333 0.05240352 7.55766 -6.131592 -4.343425 2.4382403 4.9445944 3.9851193 1.5067835 0.7431381 1.33309 4.999527 -3.8586192 -4.521972 0.85477066 3.220561 -5.4807673 5.6394815 -0.69905216 -8.937521 2.6595132 10.025127 5.2723656 4.7623353 2.5553997 -6.7249885 -1.8910089 10.627446 -8.77724 0.9445714 -9.16021 3.8366807 -8.599163 -2.4596107 2.9162583 -1.2538466 1.1118224 3.5075073 2.02866 8.287802 0.44120607 -1.6945983 2.4160168 8.793496 9.820582 15.291453 -3.7318032 0.6905154 -0.6790794 -0.7602472 -3.0324397 -10.393351 -4.094607 -0.55190074 3.7781656 9.590499 -2.5836198 3.281918 -0.502479 4.9845266 -2.6442547 14.51269 -0.11309906 8.122427 -5.93538 2.9587493 -9.6846485 3.4130015 1.8551071 6.7915263 4.5927706	NBD-N(Me)-DKbetaA-OH is a tripeptide comprising in sequence alpha-aspartyl, lysyl residue and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has a role as a peptide probe.
5370536	1.2845149 3.2056854 -0.80161303 -2.609191 -0.1029973 -6.8243327 -5.7270293 1.8577832 -3.5216982 2.5117636 8.359252 -5.7654805 2.7287114 5.1443853 3.8389199 -1.7935773 3.7417865 1.7528386 -8.6081 4.757222 -1.2542505 -4.7265825 -2.2874815 -5.0564127 -2.5361066 -0.55031717 1.5108097 8.592512 -1.4641759 -3.6357312 1.1786597 -2.2863417 1.8425153 2.5949893 4.7911134 3.9719603 2.0473523 2.3789005 0.98308235 -1.1822202 -1.8460082 1.49177 0.9436733 -1.6451191 1.0336621 -0.7716653 3.8860164 -3.2294698 -0.8795874 0.45526972 4.838747 0.47595984 1.5996474 2.5215614 -1.2537102 0.2692738 -5.349248 0.5380688 0.18178046 -1.2909787 0.91530836 -1.218531 -2.4279563 3.6165006 -0.57536566 0.82853997 2.2140985 0.7067598 2.12987 -2.9220996 3.5864236 -1.2781862 -1.6772196 -0.23698004 -1.5392572 -1.489389 -6.799289 8.055227 5.28215 4.4627447 -0.0963761 -1.586151 1.0733508 3.2282245 0.19363844 -2.3317907 -3.3206449 -3.951382 7.027879 -2.4735446 -0.13350774 -2.5710077 1.3015894 -0.37674922 -2.2110734 0.0038161352 -0.18162465 -1.0845335 -4.356095 0.26419103 1.6278341 -4.307491 -4.736931 -2.9537423 1.8780712 3.6928954 -0.89690834 -2.4684553 2.9685564 1.1574298 -1.2736108 -1.0900505 -4.172394 -3.0403621 4.634055 -2.6011994 -2.2188904 4.093691 3.165784 5.663827 3.8689132 -1.3119698 1.55322 0.22331114 6.016943 -8.060022 4.8394704 6.144573 -2.9013696 1.8820354 0.8333501 -0.023879245 -6.085 1.2055404 5.9359193 2.4671855 0.31413242 -3.5565293 4.227563 5.0585117 0.696141 1.0684468 1.376368 2.640983 4.6983786 -7.2217317 -2.5437012 1.5415195 -4.3169365 -1.7184258 1.0767479 -2.1041155 -6.329504 1.8540541 1.3608818 -0.43706337 1.2087743 -0.024501182 3.367226 -4.0018144 -4.1933646 1.8180993 1.2772714 -2.6684625 5.671342 -1.0000345 5.407921 5.6301694 -1.6450092 -2.7064853 -0.68881726 4.715112 2.839669 0.8272816 -1.5293387 1.0906268 4.856244 1.1685803 -2.8141577 1.8934586 2.4556594 -1.295716 -7.797724 -2.5594645 2.125059 1.2480361 -4.7009726 -0.2175175 -0.7403706 0.7747767 5.025434 0.2014613 1.8292792 0.021228567 0.014215656 1.5352017 7.3840837 -0.9346838 2.0906997 0.9591638 2.029434 -1.5728757 0.67155707 1.7431573 0.6882756 -1.271827 1.1221986 -3.773012 3.6816657 -0.4675274 -0.053729936 3.1191945 4.0400195 -3.3588817 5.2456007 0.23892689 0.8881942 -2.1860309 -1.3980154 -1.3017839 2.6664915 -0.49955308 -7.0564623 -1.2638446 -3.494939 0.81811726 0.32491887 -0.51142323 1.2611803 -0.10591796 2.8541148 4.5769696 3.3137927 -1.0309123 -1.0293518 -1.4450448 -2.5827057 -0.1423069 -4.103778 -4.224311 -1.565063 -4.492852 -3.8910882 -0.14496699 0.1425084 0.29357362 0.17800543 1.2500379 -4.949566 1.028008 3.3172343 4.948363 2.5670629 1.2637664 -2.7536964 -1.8005464 4.8875465 -1.9471446 -2.484622 -5.92499 0.0869413 -5.315213 -3.3635473 0.36742115 -5.3929443 1.3996818 2.2501123 0.2984158 1.6952727 1.8427861 -0.6069732 -3.2272906 1.4999112 4.697859 3.5495944 -0.34385234 0.8833777 4.543522 -0.525604 -0.8951787 -8.744075 0.8769349 -3.1816754 5.587031 2.2784374 -1.2088798 1.8180019 -1.0212142 4.33083 2.538668 1.4541765 0.72114706 2.6409748 -0.90329003 1.4410144 -3.0491683 -0.038522437 -0.6038027 2.5642347 4.4216437	(E,E)-piperic acid is a monocarboxylic acid that is (E)-penta-2,4-dienoic acid substituted by a 1,3-benzodioxol-5-yl group at position 5. It has been isolated from black pepper (Piper nigrum). It has a role as a plant metabolite. It is a member of benzodioxoles and an alpha,beta-unsaturated monocarboxylic acid. It derives from an (E)-penta-2,4-dienoic acid.
325	-1.3079926 2.7655027 -0.6519394 -2.9229252 -0.24173823 -2.8321147 -3.0893242 0.6045189 -2.9869027 1.279566 2.727376 -4.4163885 0.37481478 4.5389967 1.3200701 -0.705664 -0.113195226 -0.48966601 -4.244804 2.275139 -3.6151383 -1.467271 -0.8860345 -3.921652 -0.65812284 -0.27977797 -0.3370188 4.654551 -1.5387293 -2.1025379 0.67783123 -1.8028877 0.16174741 1.5446875 1.9041454 3.1044536 0.5099083 0.8656571 -1.2760371 0.8489655 -1.2621896 0.4022235 1.1726276 -2.2423704 -1.4883794 -1.778897 4.2205343 -0.86178005 -0.050921842 3.1777773 3.411883 0.24410519 0.92404056 0.7709662 -1.1189171 -0.93334657 -0.011655177 -1.6553562 -1.561547 -0.45147112 -2.2588105 -1.5044588 0.36711115 2.3573866 -0.5181413 1.3248068 -0.14985025 0.5219962 -1.3687878 0.3190283 -0.845158 2.4526193 -1.254138 -0.15703481 -1.4270564 -0.82465947 -1.9045877 3.671548 2.366757 3.3554358 0.7840405 -0.5446197 0.5829352 -0.087695844 0.026882663 -1.2830893 1.7849133 -1.1011717 4.945117 -1.4817692 -1.3098404 -3.1569307 -0.5452342 0.15720773 0.7543987 1.8040133 0.046796463 1.6913056 -3.7610154 0.5466566 -0.27313074 -1.92244 -2.5597038 -1.0202199 1.6384141 0.52476096 -0.66952366 -0.90352565 0.14266515 1.03069 -1.7497433 -3.100756 -2.8357806 -2.144917 2.818728 -2.0977612 2.357424 1.3029722 -0.07319416 2.775129 0.20603307 0.53476816 -2.934215 0.29876786 2.5745497 -3.3838224 2.4464188 3.726045 0.1665758 0.21004635 3.4159467 0.52749807 -4.335575 0.5219809 1.9514482 1.3240345 -1.3449712 -1.3706876 2.8285408 1.4169266 -2.9099047 0.45972165 -0.3936166 1.0825489 4.679214 -4.497136 -1.0440974 1.2862015 -3.4988384 1.5188234 3.0431015 -3.1741264 -6.071518 1.4927186 -0.21223338 -1.02128 1.5905011 1.3484277 0.59234715 -3.421488 -0.0038145315 -0.13001493 -1.2440536 -2.478607 1.7175481 -0.40264058 4.871757 1.3348436 -0.80234563 -1.19765 -0.26595032 0.814479 2.3122652 -0.013344526 0.006458193 -2.399147 2.442324 0.6850077 -4.2270474 -1.5860533 3.0885499 -0.12080274 -2.231269 -0.12527046 1.9705943 0.16087615 -2.3053932 1.9963815 -0.74513686 0.8133677 3.3385067 0.31317645 -0.61305106 -1.7116396 -1.3648556 -1.449497 1.2956455 0.88301474 0.39722118 0.1510595 0.48524833 -3.4197736 1.0908446 2.3363304 0.566664 0.4249974 0.5488541 -1.0494703 3.166877 1.6739793 -0.19656818 2.1475883 -0.009433195 0.6842644 0.56877136 1.169119 -1.6555172 2.6957374 0.14098476 -1.6761937 0.6930616 -4.1747317 -3.0766292 -0.67191505 -4.019755 0.4549083 2.8551755 -0.08180958 -0.5999872 -0.64079803 1.6809422 4.782982 0.20179059 -1.9890527 0.42027605 -0.4511374 -0.8653209 0.31681314 0.5620018 -0.29232806 -1.0182452 -1.347883 0.22795014 0.23777749 0.64564353 -0.7933257 0.5280029 0.44549358 -2.2992446 0.7633107 1.009177 2.7627964 1.6569138 -0.310035 -1.6620806 -0.9163774 1.572736 -1.5091794 0.16289818 -1.60569 -1.1776345 -0.924873 -2.5479705 1.709968 -2.3045266 0.53581583 0.3543288 0.65776324 1.0181708 1.4683664 0.8874993 -1.4690812 -1.4330465 2.8984425 5.752361 -1.9018486 2.3904068 2.9864047 0.8355541 -0.16896252 -4.1650496 -3.0843525 -2.5267177 4.0955634 3.045254 -1.3569181 0.71487844 0.4201335 2.8497763 0.26023826 1.2522469 1.1087431 4.2687144 -2.3434281 -0.14481196 -3.881771 -0.21177617 0.23585811 0.14151862 2.1445634	4-isopropylbenzyl alcohol is a member of the class of benzyl alcohols in which the hydrogen at position 4 on the phenyl ring of benzyl alcohol has been replaced by an isopropyl group. It has a role as a fragrance, an insect repellent, a volatile oil component, a plant metabolite and a xenobiotic metabolite. It is a p-menthane monoterpenoid and a member of benzyl alcohols. It derives from a p-cymene.
134692113	1.0336162 2.810995 -0.84000164 -0.68634164 -3.6379519 -1.9973131 -0.49630815 0.17118864 0.6892817 1.4115509 2.0555465 -1.5934098 0.30462286 2.2823527 -0.5420331 -0.75123733 2.3861742 0.31094164 -2.567265 1.8104119 -2.3078039 -2.8623505 -2.942576 -0.40115303 -2.2652774 0.16804856 -0.17536247 2.5136516 -0.79247487 -2.5288622 -1.1207421 -2.037861 1.2626096 2.88561 2.908875 0.5622192 -0.33513445 1.2501268 -0.45294717 1.503122 -1.8802547 0.7734791 2.6857731 -1.3977599 -0.93673635 0.17777511 0.80121535 -0.10844243 -2.3212435 -0.4523269 2.8012726 -1.4369818 0.44960678 1.5061586 0.60293686 2.6016865 -0.33420792 0.53449017 -0.80487305 0.24054947 1.6969328 -0.35501778 -1.3670106 2.5812745 -1.6117852 0.2852326 1.472877 1.8492323 0.3633768 -0.85386837 0.098310314 1.6869328 -1.8728155 -2.1069622 0.9647699 -1.4147427 -0.6762033 2.0435748 1.4356288 2.6016555 -1.0350428 -3.1658978 -0.23241168 2.678707 0.9778439 -2.0211256 0.12690525 0.501479 3.1712418 -1.524508 0.48814195 0.07243976 -1.873747 1.1214219 -2.1433096 2.8385916 0.2588101 -0.59479207 -2.7174454 -0.34905267 0.51394075 -2.886676 -2.7455688 -0.87810624 1.9531926 -0.37552422 -0.5445558 -2.6339068 -1.4850986 3.1473696 -1.2664926 -0.14983617 0.42695627 0.059705943 3.8282218 0.0024506897 0.7028566 -1.7398939 1.5836935 1.674907 0.07557652 -0.17876145 -3.3855655 -1.2204416 2.1846871 -2.6129208 3.0483365 2.1214988 0.6004334 2.9784653 0.8976313 -0.11092463 -4.490712 0.7781659 4.264744 1.6495049 2.4351983 0.74480224 4.1993914 2.3956645 -0.2833861 -0.6360566 -0.11255731 2.7507222 1.1195618 -1.5851202 -2.4521723 2.263403 0.39021787 -0.36373985 -1.2251016 0.4088248 -3.9846191 -0.72963095 0.36668813 0.010713071 3.045256 0.6964981 0.86902493 -1.4245869 -1.5485177 0.83691907 -3.3948522 -0.8836872 -1.4108241 -3.3201473 4.0353036 1.2134248 -2.5276117 -0.49104863 -0.8208207 1.043369 1.2244159 -0.75637716 -0.009307934 -0.6985951 0.5113214 2.6130772 0.7220621 0.97965467 -0.11508741 -0.047377214 -3.1480045 0.49895242 1.5014746 -1.4595593 -2.1969583 2.4484398 0.354935 0.30808908 4.127261 2.9573126 1.959126 -1.7539686 -1.2713727 1.2050601 3.8648832 -0.32556644 0.12295699 -0.2692089 -0.8424597 -0.7828686 2.1586635 3.5206969 1.1020442 1.1022217 2.2783575 -0.8207226 1.3595034 2.5850618 1.1034074 0.0156106055 -0.2617873 -1.0583775 3.7531402 -0.4675591 -0.8415669 -1.0779953 0.20331798 2.61522 2.251728 -2.2627106 -1.8569343 -0.09284438 -2.6343021 -2.49679 0.47364888 -0.6157524 -0.71397626 -0.2465698 -0.07432495 0.60963047 0.59328145 -0.27399024 0.66111946 0.439495 1.1246545 -0.056822658 -0.0016056597 -2.0920672 0.84974396 -2.421189 -3.3311834 0.5056982 -1.1177106 -2.4905388 0.7680094 2.0443401 -0.8230877 -1.0839065 3.2221022 0.92605644 -0.17583591 1.6248369 -0.9676277 2.0401855 1.735149 -1.6923184 1.4317837 -1.0164778 -1.832625 -0.92922574 -2.176031 0.658776 -2.756705 -1.6639715 0.27056617 -0.3676585 2.2068 -1.1391059 0.33678406 0.5744355 -0.27134427 4.531597 1.6842651 -1.1570957 0.9700956 0.44059333 -2.3947797 -2.4666717 -3.6653624 -1.7572562 -2.060916 0.38627103 1.7509882 -2.9568384 -2.6783583 0.4341447 2.2918394 1.0006905 2.3671422 -1.6904418 4.1898108 -0.69473296 -0.83443916 -3.195016 0.46149492 -1.3063745 2.0183427 1.8756908	2-hydroxy-5-oxoprolinate is an oxoproline derivative having an hydroxy group placed at the 2-position and the oxo group placed at the 5-position; major microspecies at pH 7.3. It derives from a 5-oxoprolinate.
71581082	10.397932 21.099648 8.283238 -14.541075 9.379964 -27.444307 -5.6528687 22.445763 0.115700215 15.981651 21.053402 -21.638815 -0.7059163 2.1116092 3.0505438 -14.8488865 2.3709042 5.436001 -37.503963 9.71559 -26.157814 -22.020092 -17.744394 -30.050821 -17.771406 16.746277 4.7593737 24.341045 -14.030796 -19.641138 -0.46698454 -7.9605083 2.0760458 20.195395 23.459475 13.880603 -2.2054048 34.11143 -2.7779255 13.829752 -16.539293 -10.652123 -3.7529886 -9.480419 -26.84577 0.8622373 4.8851676 2.4988103 -4.9277215 13.532914 29.04486 2.722287 19.109734 16.122637 23.079924 -13.435566 4.781013 -4.365685 -7.5032444 -13.824077 3.3501718 -22.55474 9.033357 24.54939 4.3592143 -0.48503786 5.772504 0.5119493 8.4437 -0.22505054 0.18428338 4.427064 -22.806082 13.851653 -3.9112587 2.1968374 -18.786234 11.959182 7.02775 6.8044024 -15.462219 -13.792246 -1.1584158 14.074088 5.2123375 -2.6032546 15.647238 11.827714 26.674515 -14.206058 -1.2264267 7.629459 12.37387 2.0495512 -7.032405 -1.2836487 16.665432 -2.8201373 11.062178 12.202722 15.092282 13.634148 -15.239804 -1.93713 -13.070172 2.3793046 3.1589265 -1.0754632 12.381774 30.997484 -22.40484 2.735136 -19.93626 -3.2995863 16.899061 -0.5875173 -3.0789428 3.5378458 19.47485 22.599443 31.215326 0.9388566 -32.402912 -2.0767353 14.935023 -37.49514 34.37472 25.627707 0.56356543 26.056198 24.611376 -8.7179785 -20.469889 22.482111 30.385317 -0.6048831 13.649413 2.8619971 39.169453 13.510173 -7.634197 -4.4723005 4.0362973 21.543848 37.07716 -36.965298 -9.854231 36.911343 -29.095877 4.284881 18.504353 1.7518413 -27.392288 3.6696372 -12.01876 9.288562 23.633507 30.150116 36.60894 -10.470684 -23.005152 5.0698113 -25.955286 -18.636595 17.16045 -10.399915 31.035917 21.707218 -22.757217 7.011291 11.033959 20.587317 9.430443 -6.222487 -0.9703071 -7.7341895 36.837734 14.54391 -12.583775 -20.181753 3.8386493 0.9221075 -11.923238 -2.0293844 19.030554 5.6121955 -5.9383507 -2.1306763 8.855861 9.727824 16.85032 25.541685 -1.5221059 -3.2349486 -9.547973 5.536295 2.897946 4.6077805 2.8160636 -0.46200615 -18.30743 -12.391212 14.569628 20.548147 4.2856755 -5.7671757 3.9022272 -1.8279992 12.561469 13.762468 -2.6523156 1.2078328 6.4266505 -6.88949 -0.25627783 9.025274 -12.896843 4.600348 21.72565 -4.0207777 -5.946898 -0.8373858 -14.832296 11.63522 -35.223515 -7.61686 -8.597595 -0.1081215 -6.759956 6.0880866 -2.126904 14.7577715 -12.600777 -11.439571 2.0268524 2.50597 30.01765 -4.1440344 -6.0116887 -2.043696 6.9793015 -4.044528 1.7384071 -9.465825 15.749536 2.5226274 6.8299375 -8.734571 -7.584574 6.766278 20.025217 6.1349277 4.0092173 1.6279141 -1.838001 5.1170626 10.860181 -26.791338 -12.151241 -9.90197 0.51121885 -14.927646 -2.5050042 -8.235689 12.960143 -4.446493 5.3645635 -4.338867 17.381977 -9.735004 -6.602369 2.1955967 16.732632 3.0535965 21.275572 15.972509 -5.8540626 -18.156332 7.723829 -1.4276512 -3.2835944 -8.615204 -12.142494 -3.4869711 21.519506 -4.001272 2.2354267 -8.080586 14.046989 0.62730587 25.856588 3.5368626 19.322613 -5.4542565 8.200631 -24.04242 4.519641 8.128536 10.780666 13.877635	3-oxohexacosanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxohexacosanoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a 3-oxohexacosanoyl-CoA.
25244846	2.2299519 6.442121 -0.1379474 -2.3198502 1.6310537 -3.7622721 -4.4327655 4.813861 1.8441212 3.6905248 4.61848 -4.4106693 0.05831918 5.9711075 1.7510482 -3.309438 0.8810815 0.029379666 -8.007136 2.1069388 -4.1341076 -3.2799478 -4.585567 -2.3053722 -4.612848 0.5533265 -1.3429286 4.169564 -2.1938272 -3.3754976 0.11961456 0.6406367 1.7409276 3.16239 4.4528255 2.416799 1.4264376 3.297152 0.398624 -2.2371602 -2.643389 1.4154859 -0.66775477 -3.2514534 -4.039472 0.131031 4.3275657 -1.656437 -0.05630766 -0.06268029 5.2478275 -2.3241458 3.4142506 2.8318675 2.6228485 -1.9134877 0.19143829 -3.7699037 -4.4387846 -3.3649673 0.03753254 -1.7277545 1.4522243 1.9978403 -0.6803641 0.52935725 -0.25077683 0.60510325 0.67469907 1.5153629 0.087529734 1.5241989 -5.1611 -1.526861 -1.5137273 1.7437159 -4.722144 2.7954814 3.1213245 2.9035602 0.21251294 -2.6019948 1.1468669 -0.3727575 -2.025762 1.3833156 3.944751 1.8194164 3.8567073 -2.1680171 -3.5607038 -1.146987 1.5171494 -1.7239394 -2.2383573 1.2000872 3.9828677 -0.024803728 0.44650492 0.23984584 1.9125718 -0.7342098 -3.3725178 -0.89361984 -0.889222 -1.397141 2.621115 -2.3708408 2.7343004 2.8092473 -3.9103503 -1.6200094 -2.7410119 -2.4278975 6.272782 -0.22245538 2.0823157 -0.8100629 3.7015874 2.976564 5.517339 -1.3969646 -8.222247 0.39943263 4.1714416 -4.6033444 7.885964 2.7538302 0.78756094 4.4674425 3.8288507 1.263707 -5.1503634 3.2943296 6.7892046 1.8382535 3.1225252 -0.7910938 6.117454 4.750345 0.2327573 -1.305409 -1.7974267 3.6033914 4.9373364 -5.5346007 -0.56588995 6.011382 -6.990072 1.177817 4.948984 0.2703992 -8.667095 -2.0188189 -1.0388722 1.237555 4.57838 4.4520183 3.2714067 -3.9001045 -1.2928848 0.7492298 -5.6252775 -3.0340726 2.4140444 -5.041477 6.232164 2.1807327 -2.393124 0.40615207 1.7065048 0.41578728 5.0650983 -2.2699208 0.5374119 -2.6782877 3.6091897 0.98004717 4.323178 -0.5360666 0.44900087 -0.10967833 -0.22157182 -3.5560246 3.4091215 -1.2096964 -0.98250115 1.2148857 0.96979165 -0.45049447 5.718155 2.8960738 -0.60754216 -0.5929357 -3.3768444 -1.2551264 -1.3885995 -2.9812632 -2.0875573 -1.8244166 -1.4380183 -4.0818925 3.2775843 4.36866 0.77385336 2.8629665 0.41082108 -1.0806044 6.671697 4.095434 -0.718159 3.2962148 1.564265 3.6664758 -0.3232397 1.991993 0.7636733 5.1719713 2.341754 -0.38290417 -0.7446778 -7.7663965 -3.9738448 1.4835243 -4.801175 -3.269726 3.1551712 -4.039882 0.3893281 -3.487897 -1.326788 5.5662327 -0.32568642 -2.0382283 -0.15029983 0.7428433 3.6457272 -2.1358647 2.2466483 0.31341314 2.3912058 -2.786889 -1.6793404 -1.7787185 3.218828 -0.6372749 1.9519688 0.9952296 1.6119082 -0.21617587 1.0965 1.0092788 2.6214488 -0.71682477 -0.75876623 2.1707888 0.92882943 -5.5243087 -0.33684847 -3.45914 -0.26104432 -1.1918674 -1.75603 1.7157675 0.15893176 -0.6819639 -1.6970414 0.9214852 -0.71158123 0.9966006 0.039253592 3.384264 4.0808992 -0.24704687 6.6290836 -1.7137277 3.215708 -3.421146 -0.41347405 1.0553453 1.4053901 -3.8030455 -3.0543122 1.2692524 2.2774782 -4.200979 2.1703968 -1.3116254 0.1731319 -2.5114462 2.9462752 1.0087119 1.9345453 -2.5743053 1.1525147 -2.5723839 -1.2974703 3.935355 -0.8719598 1.8324792	4-amino-2-methyl-5-phosphonatooxymethylpyrimidine(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 4-amino-2-methyl-5-phosphooxymethylpyrimidine; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-amino-2-methyl-5-phosphooxymethylpyrimidine.
86289578	2.3054593 3.5544493 2.6292145 -6.86034 0.0027224384 -4.153617 -2.2972019 4.795455 -4.7596273 4.568497 4.8296824 -6.166194 1.0555782 -2.2024379 -1.4087228 -4.600885 -0.086880445 4.977575 -7.325727 -0.10729671 -4.354412 -3.2663267 -1.3432652 -11.526365 -2.4691834 7.2880073 1.5046036 8.50904 -4.6153917 -5.237316 -0.35738528 -5.305062 -0.46346292 5.09245 7.5718665 4.96157 -3.7827811 12.092961 -2.173496 6.9507685 -1.7032241 -8.537983 0.053118005 -1.1078963 -8.473935 1.8072804 -1.89151 2.747957 -1.6171938 4.983379 6.116159 3.1726286 6.1280107 5.2772985 3.510934 -6.2121887 0.96274346 -1.1174546 0.74941385 -3.0302541 -0.95622236 -8.217492 -0.18296388 9.665999 4.70475 0.14870724 -0.05628514 -1.3145943 3.4991012 -4.1447506 1.3522145 -0.9621025 -3.880791 3.74924 -2.8221452 0.18482813 -1.0578353 5.417607 1.5233595 0.6915153 -5.3329935 -2.4221942 0.295996 5.3733096 1.7632074 0.18165845 1.4526604 3.1663003 8.980235 -5.1830935 1.4123379 5.692678 5.7452865 -1.5015994 -0.5931742 -1.5317721 0.80222774 0.13984504 3.4088063 5.7751794 4.4807034 3.382178 -5.1093802 -1.2684554 -7.9221563 4.728386 1.2881567 1.111311 4.780212 6.9021 -4.4153557 4.8093476 -7.8187346 -2.058385 1.1260061 -0.8752119 -1.628403 2.9850392 4.7720885 9.091346 11.252476 2.5160005 -4.333709 -0.16851214 3.347713 -13.253666 5.9989066 9.616057 -0.62976974 5.7010846 9.657937 -7.2177067 -3.339707 2.5613353 6.064051 -2.173977 4.2564507 1.3418111 12.611742 0.30961013 -5.9139357 1.5831577 1.4402299 5.201641 9.228073 -13.27052 -4.5604353 9.494823 -7.434464 1.0598004 2.290595 -0.7064298 -6.8692794 1.8440534 -3.9490163 3.3896697 5.0337553 8.406602 12.962153 -0.59403634 -10.196679 3.0581665 -4.1250997 -6.5588017 6.818231 0.010073431 4.1159306 8.467946 -4.066176 6.8042173 3.026067 6.305909 -0.5953744 1.0293938 -1.7010776 -0.6330186 10.958783 4.105245 -9.147642 -10.094091 1.5727732 1.07707 -4.1842213 1.2436948 5.7804193 3.3662517 -2.0760314 0.5554895 4.195993 7.6496034 2.907219 11.555824 -2.4842634 -0.043955863 -1.4622947 3.1112225 2.0223274 5.8337064 4.6662064 1.1852926 -6.1201696 -0.34611395 3.7582016 3.866957 1.630824 -7.151113 0.83011323 -0.25642937 1.0071703 0.32066005 -3.802711 0.36632016 4.0949993 -8.89302 1.70371 -3.2978802 -5.889708 -2.6898398 7.502638 -3.264798 -2.781232 5.843565 -5.126067 4.8851223 -15.568076 1.6555092 -4.003239 0.49438483 -5.3651423 5.5312476 0.26106828 1.385308 -4.4846435 -3.3848276 0.84351194 0.04632899 10.062073 -0.75551796 -3.7851782 0.06797158 -0.6867813 -3.0705855 1.5656042 -2.6461895 3.0093215 3.301399 1.4328995 -0.9785949 -3.8273914 7.581865 6.873191 -0.84638906 -1.1814808 2.5404055 1.872721 -3.228633 6.7919683 -6.897339 -6.4976983 -4.7320585 1.7184917 -5.951465 -0.6473094 -3.053193 3.889228 0.7167276 2.11052 -5.2159286 7.069971 -3.1583078 -5.5722785 -2.0918071 2.516736 3.295836 0.7144992 10.628889 -1.9189298 -3.1829038 4.835247 -4.5168304 -5.628404 0.4463079 -3.08961 -3.5112047 7.8333926 3.1402857 1.1277488 -1.3956482 6.2958956 5.928121 7.4361706 2.3845022 4.6042542 -0.072286926 3.085035 -5.1098647 4.756847 0.24938628 4.547253 4.279005	18-hydroxyoleate is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxyoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an oleate. It is a conjugate base of a 18-hydroxyoleic acid.
16723568	5.028769 6.916518 -4.6488523 -1.1318917 -5.59128 -5.109771 -9.333641 0.6819431 4.5241575 8.703253 3.2204068 -2.1719558 -0.23036616 15.122286 3.11694 -1.2758622 11.306439 -3.5170097 -11.598413 6.3526735 -3.693177 -11.520663 -10.986047 -0.86126417 -7.366474 0.5207262 1.727029 13.785842 0.8030798 -5.1491146 2.6255748 -2.9911027 -0.5099611 6.436853 11.14531 -1.3524551 1.4330922 4.7205043 -3.49637 -2.0405629 -4.1283464 5.964629 11.637023 -2.4846091 -0.77277994 -8.874948 2.7785149 -3.0328784 0.1865102 6.8586493 8.882789 -5.956042 6.9146852 1.2363634 4.644097 5.240297 -2.2655318 3.3543007 -1.3234996 1.3180974 5.8305726 -4.982838 -4.3855 10.686346 -3.89187 -0.6045655 3.2058187 5.172386 1.9271753 -1.868073 -0.27848434 3.3773959 -5.1028175 -2.5540216 4.6906314 -2.8068998 -6.591708 10.314978 6.6845784 6.747972 -5.0299087 -1.6546082 3.565557 6.868322 1.8119278 -5.6388307 3.8844497 -5.757858 12.494523 -5.885537 -0.49636695 0.68334746 -1.7648382 2.8739471 -4.663194 1.736813 2.896541 2.0777276 -3.1314576 -3.9640806 2.501876 -10.405983 -9.283647 -0.0498825 6.4027987 3.9028459 -2.7348418 -6.549028 -0.9767485 1.8501495 -3.8499901 1.740702 1.3078197 -1.5190773 8.187331 -6.109935 -0.836927 -0.5247302 8.434927 6.4858823 2.1714954 1.6267269 -2.0804014 -4.231479 7.2224727 -13.1238165 10.409729 1.8301858 -4.27626 9.804476 4.1979666 4.22956 -12.1415 4.9903255 14.864414 3.1091359 3.3394103 3.5861108 7.9446316 12.208297 -2.6498952 -2.9824095 -2.451745 5.2465672 5.4838176 -7.2335315 -3.7983458 5.7647505 -9.726024 -0.8310199 -1.2962592 -1.7682058 -11.793318 4.350459 4.4251766 -3.2648282 7.780131 6.0993867 5.2301702 -6.927241 -9.122047 2.5302126 -5.07451 -5.442088 -4.512142 -0.80528194 10.450097 6.053208 -8.651549 -3.5669174 0.8929018 5.6584682 3.4180288 2.4207375 -2.8754454 -2.319036 1.7685208 9.545777 1.0541315 4.071555 -0.35853952 4.0621653 -7.728101 -1.9953413 2.5801978 -3.0250335 -6.935363 1.1336274 3.2942462 1.4766201 6.2163944 4.9223504 1.8246101 -0.7279554 0.07056986 0.69614196 6.257255 -1.4012529 3.024133 5.23406 2.106075 -5.6787124 4.5557065 10.310495 1.2624578 1.7933644 4.0571966 -3.6883392 4.7692094 5.999674 3.0164711 0.04531467 -3.373282 -5.983621 -0.6659583 4.817449 0.7455336 -2.235163 1.2793337 -1.7984782 2.7791514 -4.7117505 -3.9551206 3.9527833 -4.0340023 -6.8637238 -2.18226 0.11967625 1.1833531 2.5164762 4.046371 1.3842086 7.540101 -2.8350835 2.3715787 2.6494727 4.384624 0.69333005 -2.5044343 -8.002055 -3.6924753 -3.5176744 -6.6410804 0.02241312 -0.9650838 -2.9341087 1.6129351 1.8383462 -4.1501613 -7.7100425 2.8855019 5.9913464 -2.291351 2.2532427 2.4733825 5.36646 6.083265 -6.35538 0.21228793 0.32134807 -6.695837 0.9391862 -4.043986 -3.1886182 -9.00793 -3.5232704 1.7707897 -1.0982417 3.615079 1.9826753 -0.6638246 -1.4294735 -1.4510894 8.308256 4.573194 -5.012417 1.5713276 2.3907492 -0.56875795 -2.9659002 -13.390722 -2.3614805 -2.7621346 4.639574 2.3022697 -8.95341 -9.196008 -1.6375387 6.9706883 3.890347 2.2937603 -1.8382015 14.328326 1.2828237 -3.011539 -14.625181 4.5341682 -4.385105 -0.70933324 7.434668	Michaolide F is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol.
91820262	0.19221897 8.551103 -4.2443175 -3.9446776 -3.5197332 -10.78274 -2.7636523 0.8431832 2.2625701 5.426657 8.55604 -8.6810465 -3.5894814 15.321497 8.218391 0.30348024 11.5479145 -0.5769667 -21.845554 8.976594 -4.1091595 -13.732653 -4.074815 -4.468784 -2.7231016 1.0597152 -1.5983905 12.8586235 1.4028028 -9.518395 2.7655528 -1.041986 0.015753478 10.840973 12.726282 1.6970081 -5.3807635 9.790099 -1.612576 -4.6316605 -6.674345 2.9898033 2.7972243 -9.788128 1.8696882 -2.254461 5.4881735 -3.0911822 1.7014405 12.791301 9.476879 -6.6734066 8.127971 4.032591 3.9373987 5.565519 -8.544113 1.0651263 -6.7432666 -1.6949922 -1.8868068 -2.6494987 -3.709942 12.7608185 -5.8670735 -1.9587219 3.331299 6.3854456 -3.9036527 2.3148522 -0.38906536 -0.68971 -8.033269 1.7923076 -0.14756578 -7.2568913 -11.816271 15.609561 11.582361 12.14915 -5.398107 -4.429952 -1.1706485 6.044974 2.2461572 -3.9558234 5.325947 -6.3345666 13.525059 -6.5046763 0.4227092 -1.3578564 -4.957059 0.0040204525 -2.6863441 4.4526668 3.080586 2.5873008 -0.39150125 -2.7225497 4.4785633 -12.252879 -13.463602 -0.25602442 11.909694 4.1370354 -2.2532694 -6.120454 -3.0906317 2.8501277 -9.99987 -0.5235646 -0.2717651 -3.774682 14.834912 -7.3081083 0.85378593 1.8005329 6.1906376 9.601382 7.8847504 2.8455796 -10.657129 -1.1804727 13.111267 -16.749826 13.520346 6.7474017 -8.009816 6.6075606 5.4614286 1.1264894 -18.464472 7.961768 19.744598 8.580615 4.204463 -4.30525 8.840147 14.200449 -7.9912987 -1.511561 -4.905444 2.3149395 12.845931 -5.3769035 -6.786873 7.2733846 -12.683704 2.456047 9.90021 -1.643686 -20.903599 5.564108 -2.9601095 0.11649041 13.381632 4.1695647 3.4093268 -10.866238 -8.9635 1.8713069 -8.719186 -0.6698916 4.707062 -4.497445 22.811262 10.660239 -9.349714 -5.638417 2.7374344 7.3743796 7.5443425 -1.4500706 -2.211618 -3.1699846 7.9463844 6.1218314 -5.112889 5.317919 -2.534308 -0.29513904 -12.116421 -2.5152967 2.494956 -6.3389544 -7.460141 5.106916 0.11879864 -0.60467297 4.510931 4.945449 1.3115008 2.3876987 -3.6777928 -1.44191 6.1601987 -3.3508675 0.051689092 4.8485246 5.573702 -9.158272 4.2188168 8.091072 5.156769 0.76003635 -0.15107626 -1.7165833 4.1836605 5.260272 0.74284095 8.242056 -0.84572035 -3.1241808 3.069183 4.1999063 1.5377427 5.302734 -0.5193932 -3.3130946 0.028521106 -10.085804 -1.8004436 3.3090854 -7.5522594 -7.602528 0.7223864 -3.4478843 4.273846 -3.4975197 7.4917965 7.520586 4.997079 -1.2206719 -3.727324 2.7047033 -0.18253703 -1.8977593 -4.58709 -8.364638 -3.5202618 -7.712625 -7.0068197 0.8369469 0.42006475 -3.9508405 3.601362 -1.9049382 -3.0060868 -3.9124389 4.9052286 5.003188 0.59736204 5.551379 2.7839756 2.6302488 5.030374 -11.397265 1.3520558 -3.012956 -3.7331414 -6.048437 -7.4902782 0.3082652 -4.5005302 -0.23784064 5.5904675 1.6094073 6.2722154 4.571293 3.4841537 -4.6120296 -0.1277202 11.526822 14.796008 0.21032937 3.0034487 3.4078846 4.337576 -3.3760905 -13.629591 -10.994642 -4.577802 10.043072 6.9536643 -10.4051695 -0.24361655 -3.8517191 12.775358 4.6745515 -0.7680305 -4.1658854 17.210129 -1.5280886 1.3310814 -14.263673 5.943281 -2.3433313 6.18035 8.984944	11-deoxy-beta-rhodomycin is a member of the class of anthracyclines that is beta-rhodomycin lacking the phenolic hydroxy group at position 11. It is an aminoglycoside, an anthracycline, a deoxy hexoside, a monosaccharide derivative, a polyphenol and a member of p-quinones. It is a tautomer of an 11-deoxy-beta-rhodomycin zwitterion.
70698369	-3.7739947 8.270003 2.6389964 -3.3150785 -4.2605047 -18.873638 1.6970742 -0.59109455 8.482609 4.6874933 2.634252 -5.0518055 -6.667712 1.6027193 2.2167742 0.40854928 5.610621 -7.586348 -21.081202 11.107025 -6.143218 -19.395668 -11.679631 -6.271756 -5.852007 3.1996284 6.1882973 7.661946 1.0658444 -9.071859 3.6886275 -6.3480763 1.2912481 10.028387 13.418805 4.0227785 -5.188809 10.455816 0.8869575 1.8467952 -9.992651 7.072265 2.4636478 -0.5776706 -5.2776895 -0.11203997 -0.69592386 7.527595 -5.6817584 17.947773 9.955872 -1.9863892 9.299608 4.919545 12.559861 1.9125779 -0.7314091 13.444081 -2.4424834 -3.3250606 8.33044 -8.2171755 4.4964743 9.743727 -8.409432 0.14813927 8.898861 3.1352413 0.1103103 -5.607567 1.8156753 4.9399996 -14.098599 1.5428436 -0.63667953 -4.2428937 -14.658029 8.99886 2.3504224 4.0622396 -12.1492405 -9.118444 -5.0932055 4.7163334 7.1550946 -6.5670223 7.70608 3.3970404 10.831461 -0.6753051 -1.1595441 -0.8215323 0.038936123 7.599908 -2.4563112 3.2912579 9.269038 0.8814229 -3.825647 -4.530041 10.673276 -2.06754 -14.211066 -4.263587 7.164036 0.33160383 -6.138766 2.7151196 0.7867737 8.144349 -7.867648 1.8445582 -0.51611006 -0.7918258 14.149818 -9.005846 -4.1746073 7.697324 9.67136 7.958197 5.1736984 3.3493626 -10.514541 -4.142594 8.961287 -14.759843 14.805358 12.553566 -10.6953535 9.0102 0.8285601 8.910562 -17.865593 15.609661 20.927557 0.089025185 1.7106287 -2.3741682 22.504793 12.053723 -5.158924 -1.8412709 1.5346334 7.062628 19.532972 -13.718891 -6.935633 15.613531 -9.334575 0.5312463 2.9732993 5.4717636 -13.277767 5.325956 4.7609053 3.6863036 18.326931 10.644312 18.677225 -5.647241 -18.028534 -1.6042988 -10.263799 -1.9845761 3.1337717 -3.8346927 24.553549 6.94638 -12.898003 1.3937132 6.7261424 10.5330515 10.110108 -1.980917 -4.2757697 0.9674455 19.780693 17.64231 -5.274064 -3.5487835 -7.985303 -1.2251524 -11.882724 4.563229 2.8406577 -0.033400647 -0.19082287 -4.163633 5.55995 0.96456695 9.919777 6.534133 4.9364867 2.2350073 2.5632014 7.144978 6.808166 2.8916388 3.690819 0.7353037 -1.7291911 0.40276986 5.7065954 11.479794 4.9045033 -1.355154 2.5319471 -1.5527225 1.7867641 6.076437 5.8352003 -1.639337 -5.098921 -0.90562254 -1.1375751 8.054832 -5.1351495 -2.0779316 7.4390464 -2.7503164 0.43742585 3.1689978 -4.4895983 11.537441 -9.088658 -6.495024 -8.263355 7.5353923 -0.7948587 7.7594557 0.71496785 3.0931218 -0.43880832 -0.3514478 1.1870745 -0.3768366 7.0203247 0.71397424 -14.425464 -9.506597 -0.35101876 0.6774547 -1.731019 -3.0382648 8.542441 -0.67163134 -0.24775554 -4.9107246 -5.1410193 -0.86034346 7.1166406 4.165353 -4.7436604 7.3068542 3.4036849 5.5662 2.7217813 -11.019476 -4.198708 3.144957 -4.932027 -7.1348057 1.5825522 -0.8803656 1.4779112 -2.2338884 7.127428 5.1525593 11.568062 -5.516432 1.9711761 1.7224728 -0.7237204 2.5514996 13.844653 13.014322 -3.768612 -6.1393223 5.216885 6.0699534 -2.706838 1.2693919 4.1002855 1.6130095 9.724378 -8.108214 -5.923272 -0.8627827 11.19006 2.1221123 9.96287 -11.057516 19.46335 -5.047863 0.6797661 -19.383545 -3.8218765 -3.869976 9.625343 6.65668	N-acetyl-beta-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine is an amino disaccharide composed of N-acetylneuraminic acid and N-acetyl-alpha-D-galactosamine residues linked (2->6). It has a role as an epitope. It is an amino disaccharide and a galactosamine oligosaccharide.
91820022	8.207002 12.067097 2.1465409 -6.0776796 -3.6059334 -9.121302 -8.4636965 2.8799062 -10.712705 9.882298 14.103631 -5.777405 5.4798803 5.899892 3.9249113 -7.1325684 8.229676 5.0759974 -17.638422 6.602865 -3.1661515 -6.985625 -4.230445 -8.134876 -9.448766 5.192358 7.698911 13.771297 -3.9701598 -8.631616 -1.2084792 -5.065002 -4.907302 6.0052385 18.806229 6.764652 1.4052876 4.9768023 1.0153766 2.9124587 1.6125761 -4.898475 0.41490328 1.1121761 -6.7024593 5.136979 -0.836759 1.2447404 -3.0822475 1.3615637 8.988187 5.597629 5.910596 5.2333527 0.88795984 -3.8978288 -4.108705 1.537198 1.9050415 -5.456231 2.1045482 -6.535293 -2.9023507 9.031905 1.9835796 0.096744694 4.9571247 0.5096647 6.397958 -12.865463 8.182772 -0.6226509 -7.336815 -0.601576 -1.7180321 2.2285857 -8.039999 9.148343 2.4793384 4.3900867 -4.1531453 1.3771727 2.1992486 11.305653 2.0193696 -1.9872177 -4.3628316 -2.7584636 9.379329 -6.0096364 4.4792166 3.2947004 7.9225817 -2.2176094 -4.095154 1.9354934 -1.8756726 0.7222552 -1.4750998 1.0442436 5.679482 -1.8051085 -7.130024 -2.140456 -3.8018715 7.3737864 -2.7008321 1.4094869 4.2899146 4.938379 -5.516075 -1.1905242 -11.535301 -6.8429475 0.333052 0.12171021 -9.3168 8.028472 6.948826 10.052232 13.73157 -1.9404254 5.706442 2.7105033 10.341239 -20.195137 11.56087 11.812529 -6.6280065 9.312581 9.006341 -4.526159 -5.866774 4.261602 10.152761 -6.2589884 3.1913698 -0.21748663 12.365205 5.9281845 -0.16600162 0.21571842 4.8248973 6.8505073 9.703 -13.73033 -3.861693 9.08375 -7.5434675 -3.998504 -2.9945216 -2.409325 -11.2364435 3.426825 1.8552033 -3.0478253 -1.4257956 9.130962 14.036687 -3.0402231 -12.808478 9.314302 1.4584868 -5.315136 9.929562 -0.3053313 4.7783456 12.270857 -3.41797 3.911642 -2.6549501 11.316555 -0.8215662 3.811671 -3.3831377 4.111547 12.211191 3.620609 -2.5175786 -2.4431405 2.4982457 3.2770078 -9.96557 -2.056579 4.986746 2.2657967 -6.1813555 -3.544217 2.638082 5.414654 3.839643 11.40057 2.5819678 -3.373089 5.377173 8.3872385 9.224657 1.3740678 6.9817443 3.3338666 4.494697 2.8165057 0.93643034 -0.24111637 3.7238886 -4.5862536 1.4408634 -8.672556 5.1078324 -4.0603633 -0.38872397 3.4630141 7.7379346 -8.305329 5.4015193 -3.8793616 3.2940133 -8.108522 4.640776 -3.724995 -1.7539393 8.48781 -4.851143 4.057111 -13.048375 3.4965873 -9.6228485 -1.1248827 -2.9736338 5.961586 4.8232017 2.1695573 3.3780966 -3.3816226 3.9548204 -3.7552512 5.8257046 -6.5261016 -8.150948 -12.782858 -4.792024 -2.635564 0.23671183 -6.641086 0.82796836 7.5620604 -5.046839 0.054058075 -4.7986264 8.950894 9.137831 3.620223 0.05931346 3.1252594 4.1547494 -5.1922193 10.888526 -1.0794668 -11.1686535 -6.3134584 5.0326753 -6.739042 -4.244228 -4.626802 0.56738174 4.4367466 12.070231 -1.6022754 9.495842 -1.5549412 -5.2106686 -2.124681 1.1322694 1.0909228 0.35125223 12.598023 1.5069447 4.22904 6.461063 -4.4899096 -9.069602 8.6402445 -4.7439966 4.1181126 7.341902 5.89547 -0.8117067 -2.597053 9.333315 8.437521 5.4976506 2.342371 4.4424677 -1.0998873 1.5015955 -0.5396194 -0.26005685 3.5043988 3.630404 2.0560536	(4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoate is a hydroxy polyunsaturated fatty acid anion that is the conjugate base of (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (4Z,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoic acid.
53804754	-1.7000722 0.82895505 -0.79170364 -2.4165273 0.15550569 -4.2609286 -0.7088605 1.9596158 -0.2772587 0.8557701 3.0290842 -4.651078 1.4848173 4.9252048 4.1498184 0.12655057 3.562857 0.27843055 -6.859048 2.892638 -2.3178728 -4.661834 0.82334816 -4.6424975 1.8712182 0.0071507096 0.64650065 4.5930986 -2.0143611 -1.6087478 -0.9315842 -1.2110301 3.0108068 3.2169585 0.089038014 2.6498706 0.052189473 2.6017594 0.28806898 0.5069778 -2.5158806 0.43889835 0.4674097 -3.4898248 -0.6855669 -0.2576606 4.0128183 -1.0496142 0.85694396 5.563314 2.911583 0.5970895 2.1696532 3.0858781 -0.5985794 1.8224328 -3.894519 -1.5842999 -0.8593205 -1.3470953 -1.6161733 -2.8710372 0.046904713 1.4911642 -1.2720526 -1.3818035 0.9630037 1.0452135 -0.8843226 3.0669641 2.95011 0.19206819 -0.84743744 0.19675964 -1.4311882 -3.324953 -3.56497 4.451533 4.2072706 3.6403494 0.8444557 -3.0611029 -0.7440674 0.06847006 1.2464409 -1.1531063 -0.922776 -0.123832196 4.97176 -1.7513417 -0.53285074 -1.9378965 0.12776698 0.8395529 1.3604207 1.3714365 0.9291619 0.30111003 -3.6448073 -0.48817578 1.3473122 -4.1607423 -5.406985 -1.9017923 2.1880474 0.18997514 -1.3451737 -1.6724806 1.3658637 -1.1984596 -2.3029964 -1.0510998 -1.8310926 -0.44517276 2.8753283 -2.4924428 1.8997011 -0.785613 0.6302589 4.4589424 2.3010745 0.3566281 -3.7430892 -1.5718793 3.4159472 -3.3588083 2.373327 3.2415097 -2.4133918 1.3990692 1.8676718 0.46736583 -4.856072 -0.8249197 5.8656793 3.4370902 -1.2049426 -1.46756 5.5507245 3.6389956 -2.855508 -0.54035306 -1.2055894 2.9546676 5.782983 -5.8872595 -1.8621639 0.41985086 -4.025852 1.468412 4.3285103 -1.8213395 -8.451894 1.6508121 -2.2228708 2.6233463 5.157907 1.8837423 0.6997425 -3.4680066 -3.4296436 0.17022274 -0.66389936 -2.6235132 3.6160176 -2.6297443 7.325924 2.4876392 -1.2282965 -1.7374636 -0.36956164 1.8249836 4.439653 -0.7941887 0.8295552 -0.24162523 3.542382 1.6602223 -2.3744857 1.2689008 3.464056 -2.452959 -5.8148584 -1.3793321 3.4024596 -1.0044788 -3.3853312 1.334634 -0.5030661 2.1606781 3.871567 1.2169942 1.2298902 0.06768355 -4.4486165 0.9032149 2.6888356 -0.9029397 -0.5743873 -1.960599 -0.63776886 -4.260617 2.0367358 2.085571 -2.0987153 -1.4374715 -0.017438557 -0.92081106 2.9547846 1.7590404 -0.33443356 3.5902638 0.006110698 -1.6398232 2.8857152 -0.87486565 -2.8055093 1.0973915 1.7470127 -2.5056973 0.7684979 -1.6704096 -3.1178293 1.7959936 -4.7017937 -0.83976334 2.2897031 0.22317477 -0.42230415 -2.7792678 2.7892873 3.7978518 0.12236777 -1.3819082 -2.2719922 0.3634267 -0.16820043 0.63890314 -0.77489424 -1.8098198 0.95290554 -2.333629 -2.644055 0.29691452 1.98969 -1.8396835 0.7030359 -0.45725417 -0.96332246 1.0829402 2.1965728 3.4963086 -0.4834615 1.1061832 -1.9307389 -0.85922647 1.8166914 -4.090329 0.068484604 -2.920312 0.3850191 -4.6818547 -2.588502 1.5869702 -4.099928 0.079796225 1.2052927 0.14707795 0.8216573 1.6169997 1.1132147 -0.4867457 0.9126137 6.9320993 3.8894548 -0.981998 1.2961023 2.080501 0.2240082 -0.9111577 -4.944264 -2.6014063 -1.7150395 1.557259 3.966474 -3.8165402 2.105567 0.011214385 4.685666 0.72135353 2.4741974 -0.40559095 3.3306167 -1.0030133 0.4124667 -2.8334785 2.3842278 -1.8238897 3.2949328 2.2739887	2,4,5-trihydroxyphenylacetic acid is a benzenetriol that is phenylacetic acid carrying three hydroxy substituents at positions 2, 4 and 5. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a benzenetriol and a member of phenylacetic acids. It is a conjugate acid of a 2,4,5-trihydroxyphenylacetate.
9887837	-0.0014334843 11.077718 -4.1215825 -5.814329 -0.15581547 -11.279224 -10.3091545 4.1128087 -7.4456854 3.3064425 7.296988 -11.067651 -0.34101716 11.176035 2.6442966 -3.3698397 3.0008633 0.45987466 -14.714955 7.716652 -9.066308 -4.4966745 -0.6281755 -9.8988495 -3.2135532 -0.9259813 2.8879197 10.840984 -3.584683 -6.0917034 -0.53260267 -2.8064148 0.05860888 6.026444 4.368345 6.808046 4.821828 3.443942 -3.4019294 1.4111757 -2.8448591 2.0456214 1.8226013 -4.0501666 -7.088265 -2.339173 7.139343 -2.9135325 -0.07054858 4.039817 8.928069 3.5466535 3.9189925 3.9877863 -3.4212594 -1.6521876 -0.26995695 -4.1791186 -4.221479 -4.3212557 0.24042222 -4.6357775 2.2063825 5.8235683 -1.7368549 2.7327542 2.0053794 0.91217494 -1.2720168 1.0380747 1.4587268 4.9248295 -4.164157 0.7864728 -3.5447233 -1.2133527 -4.8731227 9.29206 8.492654 9.766173 0.055836417 -3.2088678 1.703237 2.7238808 -0.30687046 -5.9984174 1.0547266 -1.5970318 12.779075 -3.7425113 -3.5800889 -8.588395 1.2819593 -0.51931 1.1835117 5.339978 -1.6689531 0.115287974 -9.019045 2.226876 0.096873745 -4.6187954 -6.505659 -4.866563 2.1711962 2.0807161 -3.2596323 0.28058475 -0.20739654 2.9493022 -4.5855107 -6.407765 -7.995354 -4.6499386 5.628749 -5.290566 0.9396094 6.1159987 2.1104138 8.642961 4.3506904 -0.8556135 -6.5674057 1.1343527 7.168241 -8.137914 8.347378 11.320788 -3.4814315 0.7399647 10.227827 0.0695605 -10.381047 0.93270034 8.897667 0.1288652 -3.6509194 -4.314201 5.5868607 3.5465121 -3.1928108 0.45747137 -0.41003573 6.5652394 12.1737175 -12.373783 -3.1198754 3.1448157 -7.3422713 1.8617309 7.749067 -8.100638 -16.15945 5.6881537 -1.8396933 -1.744196 4.1048503 5.315477 4.12735 -8.044447 -3.6823006 0.9720919 -2.5874174 -6.2442803 5.4645066 -3.6912801 13.667627 3.5019913 -2.4531088 -1.4763155 -3.0211127 3.392504 7.940099 -0.8402571 2.1073909 -3.175249 8.777454 1.8906091 -8.069181 -4.6104674 9.759211 -0.63702035 -8.393675 -1.6157155 7.3587956 1.6350633 -9.837144 2.7461371 1.447036 4.816297 10.569905 2.5655475 -0.8805302 -5.583624 -2.6307278 -1.2744794 5.7355843 0.52333534 0.62537324 0.3718698 3.6212652 -6.4605007 0.67753613 2.1025689 1.9935163 1.6875613 0.7047717 -5.295691 10.920144 1.8101612 1.6394686 7.621958 2.8058116 1.7695966 5.190545 1.9872514 -2.7302747 0.5499433 -0.68841493 -5.0621157 1.5989504 -6.990316 -6.876498 -1.7266587 -12.471322 1.7194922 2.7448058 0.3236953 -0.160481 1.1800355 4.238234 10.966359 2.5088384 -4.724156 1.4142866 -2.5418284 -0.2369144 0.978667 -1.9118879 -4.6507783 -1.5466942 -4.6917963 -2.2640145 -0.4734452 3.9323611 -0.9918329 0.33242577 0.089005455 -7.9874578 2.584094 5.8745756 7.801776 4.7945514 1.0340735 -5.1129675 -3.231542 7.5793104 -3.1892161 -1.097225 -6.0789127 0.8741873 -4.8442855 -7.0071483 3.1015158 -5.992916 2.2166054 1.7060552 -1.0340358 2.6805384 2.327512 3.7240577 -2.6466217 -0.82440585 7.0702257 13.163451 -0.63600045 3.0724397 4.9850283 0.7675372 -2.9108655 -10.668491 -3.1143582 -3.674097 9.656903 6.202733 -1.034378 2.1881366 -0.77592456 6.048141 0.67523724 3.728531 2.433618 10.54674 -7.5622983 0.53141785 -8.6919365 0.23495705 2.819193 2.3281772 5.8207116	(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have R configuration. It is an enantiomer of a (3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid.
91848704	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442669 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.91398644 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9038001 -4.4111433 1.8847693 -0.84871715 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.433279 2.3817835 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.99568 -2.291647 7.808334 -0.5915654 11.877016 1.086219 -3.6905894 7.6389885 -2.764855 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365626 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.0433582 8.8116045 3.7954543 -0.40315825 2.1368504 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386452 6.5798945 14.350768 -4.230173 -13.26875 1.8997383 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.460676 1.2909334 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089668 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520626 -1.2114961 4.9758477 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.29790717 -2.496877 0.65587986 0.19600436 6.1438656 2.0800617 -1.5055802 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560911 3.137231 -5.600255 -1.9175832 -2.312533 0.459315 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587903 8.599747 -0.44456905 -10.286951 -4.891045 -3.9692929 -1.9511873 -1.9634633 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.3125715 4.022767 -6.888741 -3.7220259 1.6996773 -0.09850147 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545534 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.225335 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Beta-L-Fucp-(1->3)-alpha-D-Galp is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-L-fucopyranoside. It is a glycoside, a beta-L-fucoside and a glycosylgalactose. It derives from an alpha-D-galactose.
90658254	0.5605217 1.5538992 1.8279823 -4.0106173 1.4963878 -4.941848 -0.8380312 1.9621348 -3.2616904 2.6046758 3.206244 -4.971351 0.68238705 -0.6667439 -0.05331865 -2.105162 -1.291493 -0.47284114 -4.207136 1.6757637 -5.4336333 -3.553847 -2.8388054 -7.3963814 -1.8052495 5.123414 1.9419061 4.7262287 -2.7718678 -4.6809816 -1.463625 -3.230834 -0.3659409 4.610437 3.995493 2.557179 -3.8616133 5.7728767 0.2105742 6.522293 -1.3590044 -4.150764 0.2299118 1.874132 -4.912667 -0.0064486414 0.2590079 1.0286133 -1.3438371 3.5700572 4.4000416 0.644746 2.5279312 3.5852833 4.417731 -2.4389615 2.5058887 0.89558655 -0.76507795 -1.0335882 -1.3482697 -4.515255 2.2641664 5.384876 -0.43749824 0.91621166 0.17953944 0.76757616 -0.80077726 -1.1416132 0.75273657 1.0825608 -3.8964603 1.341289 -2.5882854 -0.40545794 -2.5120757 -0.6457124 -0.5585089 0.7051326 -4.85988 -1.3143871 -1.5403538 3.8302422 1.73558 -2.1613603 -0.4588916 2.6529775 2.825143 -0.057623327 -0.24770387 3.1011286 1.0018356 1.5096797 -0.7408572 -0.5792775 -0.16915305 -1.2046854 0.38177744 3.074691 1.730793 2.9825873 -1.7050023 -0.5652364 -2.7440882 0.30058563 -0.17933159 0.92554426 0.81984365 5.3771753 -3.5493913 0.0208963 -3.9518738 0.16651347 0.22672276 -2.5760658 0.8883765 1.708422 3.749994 4.4345274 4.3661823 1.81852 -2.7600372 -1.1372343 2.003639 -5.352128 5.6936955 5.2610044 -0.9541794 1.7265455 5.723431 -1.4952539 -2.8304124 4.0425158 1.9596703 -0.7785595 0.2642671 -0.32899284 7.1785116 -0.13760604 -2.0664697 -0.52797973 1.5421848 4.981439 6.5392575 -5.2564235 -1.1643304 4.609169 -3.5805821 0.69785166 0.38288817 0.4897827 -3.0801337 1.1292015 -1.6451288 -0.3212893 2.340288 3.3805208 5.7251573 -1.1178739 -6.616318 1.7753608 -2.4361618 -4.718538 3.0242999 -2.1614459 3.7325811 4.965633 -3.2171671 2.4243526 -0.2493808 3.597928 -0.6149602 1.0211743 0.16673873 -2.0024388 7.345317 4.3962545 -5.894204 -8.023758 3.7080874 -0.5052887 -2.1271322 1.3864862 3.5509808 1.7585098 -2.7917817 -0.7417022 2.974126 4.8334093 4.257836 5.7035246 -0.6222185 -1.9333591 -2.7216368 1.4775988 -0.22167149 2.0263424 2.7968714 -1.4035963 -3.794496 -1.9910126 1.9203454 3.251824 -1.1165525 -3.275096 1.9015965 1.0969472 2.1696234 1.0462672 -2.4806433 0.022105798 1.4185091 -2.0565748 2.3449106 1.217469 -5.325693 -0.33393714 2.6628008 -1.060438 -0.9101578 2.5141406 -2.8163943 2.01897 -8.938317 0.39352548 -0.84920585 0.09692045 -3.353265 3.462394 -0.018966813 1.9934567 -4.510763 -2.1687512 1.1922035 0.4396482 4.3783774 -0.38116935 -0.32622594 1.3773457 2.072538 -0.07176143 1.4701955 -2.0644011 1.8480917 -0.5128991 2.4055803 -1.6336664 -2.7343 2.7297404 3.7241485 0.9615747 -0.48365766 2.6050339 -1.1542244 -0.9127653 4.7543592 -5.19929 -1.3274968 -1.2773907 2.1971722 -3.0083544 -1.9532875 -2.5567 1.7700331 1.3115819 3.1142929 -0.40909165 6.2282057 -1.3203328 -1.8041862 -1.2358282 3.7593765 4.5134864 3.5721679 1.4490116 0.4570039 -1.5219855 0.7607132 -3.3867397 -2.8629372 -1.7543366 -2.6030784 0.34610736 5.0366306 1.6329842 1.0127686 0.20372656 2.865415 1.3543555 7.6249037 1.556953 2.7628694 -1.727466 0.101357624 -3.6377 0.73395574 0.41838652 4.2270403 0.7814692	N-hydroxy-L-tetrahomomethioninate is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-tetrahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxytetrahomomethioninate. It is a conjugate base of a N-hydroxy-L-tetrahomomethionine.
69110	-0.9031587 3.0736659 -1.6329795 -1.7091212 0.08254567 -2.860955 -4.0862694 0.8632816 -1.9940352 -0.5425921 2.858122 -1.718712 0.16382933 0.6430458 0.79985845 -0.44485337 1.2687098 -0.013651967 -5.3195753 2.5094786 -2.7733471 -1.1175295 0.95393765 -3.1882722 -0.038251013 -0.8502486 -0.90931195 3.0233357 0.7156593 -2.5631087 -2.2666996 -2.1417034 3.1742275 2.6890454 -0.4511901 3.1868157 2.5900984 0.9116195 1.1467402 0.61883867 -2.646359 -0.074634604 1.8552809 -2.8476877 -2.2030864 -1.3825995 3.2451665 -3.101199 -1.9236367 0.6786001 3.6799798 0.8158539 2.5618353 1.7152362 0.12920135 1.692312 -2.3331227 -2.9761226 -2.9090557 0.08734241 0.2862276 0.96311337 0.21857923 1.9661837 -1.5933318 2.5225322 0.4323078 1.5276419 -0.5263842 1.887726 0.27115366 4.2074227 -1.1142216 -0.4865572 -1.2289906 -0.33367 -0.8388859 1.9873939 3.596328 3.8507311 1.0968939 -2.0772521 0.6700922 0.06398369 -0.86609554 -1.9092556 -0.20089446 -0.33271798 3.5913615 0.34176996 -0.13077751 -3.2763042 0.25012314 2.2220945 -0.6556044 1.368608 -0.4955265 0.111292064 -4.5458546 -0.4645954 0.79780257 -0.88971967 -2.8138876 -2.1626992 1.5883036 0.49158472 -0.135412 -1.3449357 0.4492693 1.0652001 -0.16606991 -3.1545603 -2.1274595 -1.4404987 1.2469624 -0.9418476 1.9032625 1.6212944 -0.64245033 1.4660783 0.2843587 -2.8463595 -2.5108864 -1.091862 2.1799521 -2.016313 1.9328177 1.8223871 0.8959503 -0.27653855 2.5746408 -1.2620578 -4.748302 3.3149247 2.8855765 2.1154938 -0.93613726 -2.6028774 0.95174944 1.4655595 0.8037294 0.26487666 -0.24300136 0.9150685 4.2571673 -4.830341 -1.4787735 1.7054143 -2.2959785 0.16491172 3.4004893 -2.5667436 -4.000003 0.651895 0.7467558 0.11559977 2.8319666 -1.1645213 -1.5861046 -3.526218 -0.4201148 -0.9096563 -1.9501686 -0.56494415 0.8238741 -2.7209477 6.8443527 2.232005 -3.1440518 -1.415157 -1.7115862 -0.90217006 3.9261627 -0.9207437 2.8471541 -2.8782256 1.9890087 -2.081723 -2.5261564 -0.61941403 3.8160481 0.40998754 -2.8000813 -0.84380317 2.241628 1.3736596 -5.2377963 1.9102979 -1.1578552 -0.43764305 4.446346 -0.13891566 0.065583415 -1.9061778 -3.000554 -1.5814351 2.9150028 -1.2220604 -0.861852 -0.592683 0.20183922 -4.5517535 1.43282 1.6525439 0.45905906 -0.12580599 -0.06655511 -0.98715216 2.9941304 0.84538585 -2.1622787 4.0132804 2.1229594 0.33143103 3.9327545 -0.01685208 -2.77482 0.1321238 -0.6462211 -0.07655588 2.728611 -3.6866343 -3.1843472 -1.2201525 -2.9518485 0.80913687 2.450915 -3.161982 1.0561383 -1.2428985 2.6830227 4.620755 0.8925855 0.035575718 -0.7487117 0.9549121 -0.5358964 0.034707874 -1.0068944 1.4726356 -0.38356256 -2.8404388 -1.1400872 2.0916038 -2.249348 -2.3015766 2.679725 0.7339552 -3.9740927 0.16604085 0.8697271 2.446425 1.9580302 -1.6409485 -2.5645137 -0.6398519 2.2324474 -0.56220984 1.2827907 -3.0425808 -0.7550411 -0.3127616 -1.9057122 1.5073553 -3.0008378 -1.9958626 -1.1553326 0.49204668 0.72020453 1.3640401 1.4439172 -1.5384835 1.5784085 4.4431505 4.722379 -3.6200764 0.93760395 3.2312012 -1.6245074 -0.2963418 -4.4291472 -3.1863842 -2.2669933 2.5586245 0.24297476 0.44491398 2.0961115 -0.75438833 0.7828789 -1.2195514 1.7158638 1.8069121 1.1121086 -2.5780058 2.83842 -0.2118221 1.748328 2.158797 -0.023310818 1.6398493	2-chlorobenzoyl chloride is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the ortho-position. It is an acyl chloride and a member of monochlorobenzenes. It derives from a 2-chlorobenzoic acid.
520420	1.3883072 1.6502435 0.40050405 -2.06726 -1.1458744 -0.34196055 -1.8883193 1.9440143 -2.8071852 2.7977338 2.708177 -1.9007653 1.9436015 0.118186176 -0.5831463 -1.6824961 2.534849 -0.15038797 -2.828214 0.50683534 -1.8298265 -1.6041219 -0.634542 -3.2929242 -1.5913653 0.2658362 1.2746654 3.153993 -1.9670677 -2.1759005 -0.6326891 -1.5481497 -0.8669058 2.315134 2.5438628 1.47775 -0.2542934 3.430944 0.1282088 2.5626075 -0.43979147 -1.9246314 0.8086833 -0.76595986 -2.3448794 -0.35893294 -0.5822339 -0.051841497 -0.75470436 1.4140309 2.3717897 0.53935677 1.7537545 2.3576808 0.76602477 0.06993252 0.2520145 0.020814627 0.20731217 -0.47792187 -0.12890089 -1.9982128 -0.15195578 4.206526 0.9642264 0.82559115 0.49476153 -0.8337398 2.5604937 -0.93168604 1.1422876 0.84290844 -2.1919188 0.80432665 -0.524123 -0.10306319 -2.1028233 1.7441642 1.1550992 1.3714782 -1.9676208 -0.6948717 0.19456252 2.679117 1.1734579 -0.35570425 -0.73961216 0.19859853 2.9494543 -1.4236135 -0.08012989 2.8391001 1.2638766 1.3306675 -0.26888925 -0.25137594 0.5558203 -0.81770504 0.5001835 0.86713177 1.579247 0.00656581 -1.6842086 -0.7401296 -2.7579134 1.6913551 -0.13506335 -1.1000549 0.76655024 2.2927861 -1.1410007 -0.17977592 -3.4400814 -0.7119687 -1.3626992 -0.015235357 -0.84877825 0.97244096 1.6515368 2.3048007 2.3017416 0.1598921 -0.1738624 -0.9120586 1.1083097 -3.4414835 1.8007803 1.5607338 -0.052991405 1.4791553 2.6500225 -2.3865547 -2.8891783 1.6218271 2.0112255 -0.61469674 0.49954388 0.49782538 4.567596 1.2499746 -1.3173627 -0.1848485 -0.0932101 2.2448857 2.4766252 -4.471672 -1.3375212 2.2738082 -2.6065528 1.0679315 -0.97484696 0.12806872 -3.1879983 1.5559766 0.50356925 -0.5624326 0.4898757 3.4530485 4.3759513 -1.2840395 -3.377587 1.7057022 -0.49809504 -2.3578882 1.5439627 -0.03230673 1.1583662 2.7468581 -1.6841335 1.650974 0.087027356 2.5659099 -0.86632 0.21813646 -0.34297073 -0.16807932 3.8451843 1.258988 -1.58427 -2.3742566 1.7495182 0.11771768 -1.3228326 0.88236696 3.2479262 0.15293124 -3.2918115 -0.10089274 0.5763895 1.7720702 2.010231 3.3831046 0.13680641 -0.6780417 -0.10252617 0.8313347 2.3694785 1.1359507 1.7173178 0.67229444 -1.6170813 -0.59864086 1.477611 1.4444896 -1.2993479 -1.8452843 0.4962361 -0.5379573 1.0030335 0.8663894 -1.0490569 0.9368528 1.6600183 -2.5864213 1.7828794 -0.8845767 -1.3864849 -2.498325 2.2775297 -0.17230597 -0.4400674 3.6724703 -2.100618 2.2709725 -5.335541 1.9726696 -1.1837907 0.6446553 -1.9852124 0.8833709 0.237982 0.010419071 -0.21296346 -2.985437 1.0356328 0.60592973 2.789549 -1.1258386 -1.1314803 -1.2160895 0.11293045 0.3176998 1.619959 -1.3877097 0.014986556 0.13918233 0.40582302 -0.2694466 -1.3712975 1.7553439 1.7865437 0.61086106 -0.66818464 -0.11303901 1.0918859 -0.71565163 2.9422998 -1.4006838 -1.4552696 -1.9050697 0.73529506 -1.548368 -1.6355267 -2.4337375 -0.140634 1.1009448 1.426793 -1.056092 2.1628401 -0.7323706 -1.9311123 -0.8772496 1.519955 1.3021879 -0.6283502 0.83401203 -0.257858 1.392983 1.6182828 -1.4841306 -3.650752 0.63601077 -1.4194596 0.083750166 1.2895565 0.5868161 -0.045890108 -1.5871329 1.9377482 1.25349 2.6047506 1.0676943 2.285944 0.5871114 0.6306546 -1.7579917 1.2708406 0.48386866 0.3220538 2.1336472	1-hepten-3-one is an enone that is hept-1-ene substituted by an oxo group at position 3. It has a role as a fungal metabolite.
70678540	-3.5500846 5.877705 1.5326327 -0.2101902 -0.12625764 -21.644974 1.9678258 -0.0063894093 10.746293 4.6525216 1.0492588 -5.160242 -8.726047 4.797921 5.7276473 -3.572437 3.9012504 -7.8583837 -21.370823 11.526236 -7.5739527 -14.055137 -9.237862 -6.0475764 -6.873537 0.80514574 2.4050472 6.2837873 -1.4764496 -4.305058 0.39836237 -1.1321275 2.891314 10.451296 13.506488 2.805371 -5.106824 9.653113 2.1828363 0.44499218 -9.252594 5.1254396 -0.084268585 2.1891823 -4.334871 -0.5581252 0.7472616 4.522122 -2.9799912 19.535522 6.650305 -1.053465 10.516667 3.7853248 12.594521 2.5161245 -5.656371 9.464212 -3.7848182 -3.2327328 5.7381463 -6.714891 1.0741744 5.1739798 -9.1019 1.6230805 5.168642 4.2495346 0.74056435 -5.0269413 2.3384366 3.4637055 -9.22897 2.4850833 -1.2643752 -8.190119 -17.287432 11.125487 2.208934 5.325644 -7.6611304 -8.375204 -4.996482 4.329444 5.2777133 -3.755081 4.070535 3.7687798 7.754445 -1.9810923 -1.2190042 -0.547033 -2.8944852 5.940773 -1.8441164 -4.0278463 10.211607 0.53478706 -0.90145046 -2.851692 5.854778 -0.91008985 -13.537481 0.0957038 8.25808 2.9444544 -4.1179385 -1.007365 1.5690637 4.4535136 -10.281356 4.9059787 3.232145 -2.2035158 11.73874 -8.389344 -2.3390918 7.092807 8.00246 10.221357 8.722346 3.0000226 -10.247535 -6.9118853 7.859389 -15.788581 16.632751 6.817263 -11.207171 7.6804266 0.9301445 3.562733 -10.950792 16.063005 18.287983 3.488593 6.0920005 -3.6506956 15.645586 12.159765 -7.9158497 -1.2109399 2.9074454 3.7510872 21.495043 -8.097537 -8.061574 14.666855 -10.115424 1.1799321 8.378713 1.0126779 -5.662265 1.4582491 1.1524448 5.2959146 17.16666 7.112073 17.54622 -3.7724273 -17.273 1.0482888 -9.145626 1.1163474 4.2351904 -3.6205294 25.853426 6.793977 -12.54236 -1.4158927 9.136967 10.642232 8.72681 -0.79026026 -3.1416895 1.0672995 14.3374605 14.151774 -3.7058625 -2.2092998 -8.509597 4.3326306 -10.657295 0.8282327 1.9200622 -1.0788007 1.6098847 -6.3085327 4.1568646 -0.26747635 8.295868 5.885268 5.029253 6.730904 0.46858227 4.2613196 5.2017975 1.7053039 1.2143149 0.8804814 -1.8999217 -4.143916 6.908053 13.725338 4.316332 0.9858601 -0.27170515 1.9832016 1.2182347 8.951922 0.3229897 -2.150531 -6.8826447 -2.7440596 -1.7638699 7.5744553 -2.780863 -2.2598312 3.3253744 -5.025356 -3.578997 -0.49991247 -4.0428987 9.23576 -3.8025277 -9.7116165 -7.687535 5.8810678 3.8870907 5.4243803 0.295398 5.4450717 1.518163 2.099831 -1.8313192 1.8398662 9.877632 -0.6397127 -13.963418 -5.7415304 -2.6857247 -1.1806312 -1.47283 -0.9481845 5.315738 1.1043986 4.1687727 -6.823762 -4.0827484 -3.0955346 3.7026956 4.0460687 -5.4942126 5.32768 3.4167147 6.9944944 1.3955597 -13.383872 -4.1472507 3.476451 -5.3149514 -6.180376 2.8046637 -0.30271557 0.35616887 -5.089259 5.877535 5.956716 8.639803 -0.8179491 0.7505236 -0.32182282 1.6590253 4.525763 14.644195 10.989996 -1.9208443 -6.7043233 7.0500975 4.6514473 -2.4108224 -2.123334 2.945088 2.224509 10.892852 -9.930517 -2.9634254 -3.0886226 12.438228 3.5432482 8.592163 -8.636304 16.727663 -2.9073813 2.102253 -14.638157 -2.8349323 -4.4463344 9.979113 3.8178024	Chondroitin 4'-sulfate is a chondroitin sulfate in which the site of sulfation is carbon 4 of the N-acetylgalactosamine (GalNAc) sugar. It has a role as a mouse metabolite. It is a conjugate acid of a chondroitin 4'-sulfate anion.
72204623	4.9911895 9.723166 1.2191638 -6.6141863 -3.5621579 -7.9437637 -7.8063164 2.5496285 -10.237455 6.858693 12.886757 -7.275714 4.9391294 3.775117 2.6223924 -4.7525554 5.86763 4.464337 -15.140526 4.4401298 -2.3998284 -4.5689387 -0.76575553 -8.809919 -6.5872173 3.7804704 5.1736536 11.361629 -5.534876 -7.7264285 -0.043979816 -4.966084 -4.423484 5.3875484 14.34503 8.086893 0.29458112 6.389751 0.23420373 4.422323 1.04395 -6.4023705 -1.4971342 -0.8282501 -7.3472357 4.668618 -0.73637366 2.0622513 -3.393956 3.0977767 7.879668 6.239901 5.1994224 6.0591946 0.6797521 -3.7911053 -2.008879 2.3603275 1.3820448 -5.7273445 1.0176286 -8.7476425 -0.19704968 10.733411 1.6105872 0.90346414 4.1367936 0.20500925 4.0374417 -9.245094 6.662384 -0.07010271 -5.8726525 0.53893113 -2.3479283 2.620431 -5.5380917 7.8564835 3.7737918 4.7751074 -4.1508117 0.79065996 2.0463772 11.376303 2.3594112 -2.937467 -3.4421 -1.0009013 10.573363 -5.540528 3.0424209 1.4117099 6.88336 -1.7514484 -1.2062106 2.148034 -1.7798231 0.9373097 -1.7586385 2.6723232 4.728452 -0.18520404 -6.320536 -3.1776721 -4.773909 4.901106 -3.1918902 3.354165 3.61257 4.7266684 -4.3603177 -1.4650826 -11.181457 -5.9361324 -0.89798844 0.6605276 -8.654417 8.983615 5.9238033 10.085997 12.319392 -0.0043796003 3.828503 2.385542 8.772447 -16.107555 9.277214 11.983783 -5.4379106 7.819604 8.92941 -4.32131 -5.142468 2.958859 8.712342 -6.316752 1.5954144 -0.48535568 12.676568 4.079082 -2.439376 0.20848039 3.4013326 4.8680315 8.776565 -15.263115 -4.5195646 7.8215647 -6.292602 -2.000686 -2.2838452 -2.5980809 -10.819638 3.5822115 0.9236317 -1.2828437 -0.5569879 8.771729 13.729456 -2.672074 -10.686084 7.109789 0.4829204 -5.0901165 9.002018 1.1278174 4.6130095 9.863756 -2.5637205 4.8277187 -1.3667016 10.392915 -0.68131995 2.996595 -3.3347952 4.129088 12.995745 4.426781 -5.774436 -5.682431 1.3288956 1.2814169 -8.618469 -0.26657555 6.648015 2.8576715 -5.4472938 -1.9357867 3.2836685 6.163949 3.6545086 10.978717 2.1728747 -3.8609333 5.28945 6.360181 8.3096075 2.8181071 5.9641895 1.9473567 2.5231786 3.3008413 1.7722789 -0.6111244 3.421714 -4.2830935 0.9164507 -5.956578 4.909731 -2.8940487 -0.36503395 3.306017 7.275775 -6.8229866 5.041275 -3.3145852 1.5318934 -7.0774117 6.17878 -4.175731 -3.2508886 9.272493 -5.084108 3.8282406 -14.012957 5.019577 -8.151441 0.0775619 -3.9212477 6.3898 4.465843 2.5004485 0.67796767 -3.9699688 4.146294 -3.0897734 6.0395355 -3.9722815 -8.24314 -9.33161 -4.395361 -1.6052902 1.6623106 -4.0032225 1.2898962 6.276191 -4.2578287 -0.11476116 -4.7365327 10.005185 8.43441 2.5799673 -0.13541678 2.8731894 3.0038364 -6.4307027 9.466326 -0.44980142 -8.978056 -4.939232 5.5513687 -6.063904 -3.7843847 -3.7925684 1.2390267 3.871326 9.917011 -2.6204624 8.648827 -2.6302495 -3.069098 -2.7785108 -1.1467261 1.5697181 -0.106095776 12.493979 -0.8474481 3.0883071 6.5531125 -3.9262042 -8.049579 8.127461 -2.9455733 4.0554495 8.322632 6.5810404 0.36593598 -2.3763616 8.310329 7.6083336 5.6682315 1.6335969 4.882033 -2.91341 1.326881 -1.6968195 -0.33037955 2.4379754 2.722268 2.4899166	Resolvin E3 is a member of the class of resolvins that is (5Z,8Z,11Z,13E,15E)-icosapentaenoic acid which is substituted at positions 17 and 18 by hydroxy groups (the 17,18S stereoisomer). It has a role as an anti-inflammatory agent. It is a resolvin, a secondary allylic alcohol, a diol and a hydroxy polyunsaturated fatty acid.
71768165	4.5681586 9.561772 3.5540717 -13.31535 1.0039465 -9.670677 -6.6754045 8.293909 -10.419298 7.389961 12.562662 -11.895932 3.7227163 -4.6405416 -1.523699 -7.016923 0.10229486 9.581119 -17.457382 -0.6722584 -8.007776 -6.1499844 0.25266922 -20.707813 -5.923338 11.262262 2.8378856 15.896667 -9.810789 -10.275078 2.7769477 -9.064975 -2.7148314 10.0266695 14.212754 10.986646 -6.9267344 21.060081 -3.2729642 11.6506405 -1.7419533 -14.152108 -1.65765 -4.285322 -16.206436 0.6782038 -4.0382214 6.536129 -2.283197 11.361857 12.984716 7.1220126 11.03334 9.87272 8.610222 -11.913072 2.3817513 -0.12208054 0.8341778 -6.5600686 -2.0386739 -18.025154 2.4503343 21.160011 8.144779 2.3303363 1.2439805 -2.8555543 6.9564304 -5.169505 1.2241045 -2.5814767 -9.996496 8.459857 -4.6047244 2.32568 -5.260859 10.60176 3.9410846 3.4552035 -12.712128 -1.9327781 1.5485972 14.079967 4.072099 -2.0014606 4.4049516 4.529964 21.311241 -10.913232 4.340259 9.452529 10.425566 -1.822478 0.4203502 -1.0464427 2.8187606 0.29031307 8.384032 11.3156 9.555474 6.360421 -8.970038 -2.20427 -14.080987 7.823929 0.6043155 2.410293 6.3334527 15.202802 -8.9935665 6.8832426 -16.268215 -4.1815577 1.6750317 -1.330544 -5.9710593 9.278353 11.188365 17.11138 20.26972 5.8697057 -7.055085 -0.18355054 9.618822 -27.655441 14.212383 20.783537 -0.35337466 12.908749 19.396172 -10.29054 -8.234265 8.147266 13.040544 -5.8146296 5.9743805 3.809767 23.920563 1.5266583 -10.266076 1.1642052 1.6948178 9.160877 18.694767 -28.110977 -8.137396 18.058138 -15.690721 0.5483657 3.1024857 -0.7378015 -13.643385 6.3060546 -7.3536773 4.6809015 8.400014 17.71821 26.37748 -2.9811685 -19.33341 5.484354 -8.589493 -13.259999 13.740186 2.2145782 10.025859 16.281155 -9.349681 12.485832 6.7068014 16.982819 -2.3920388 2.4302664 -4.7607484 -0.86630535 24.995214 11.016419 -20.55296 -21.759949 1.6843722 3.1711867 -9.289411 3.2191637 12.355645 8.188489 -4.4946146 0.2852452 9.389013 14.953393 3.955654 21.898558 -3.1999953 -2.6608489 1.5003476 3.1621459 4.4041314 11.054734 9.631963 3.339176 -9.424391 -0.84625316 5.132508 5.299649 3.485098 -11.660386 1.7407975 -0.6835892 2.0289361 0.25211492 -7.105601 -0.66563874 9.773253 -16.297733 1.3568949 -0.81841624 -9.010082 -5.1342072 14.957105 -5.631581 -5.543937 12.940626 -9.624321 8.638714 -30.269482 5.503705 -10.108341 1.009239 -11.270048 13.692903 1.4920542 3.1809642 -8.309419 -8.842463 3.3243637 0.30762637 18.173405 -0.9741687 -10.154922 -1.82418 -1.7030604 -4.0447173 6.2683115 -5.522254 5.6082187 6.90155 2.2468224 -3.95289 -7.6250277 15.538538 11.255322 -0.683169 -1.200938 4.497555 3.5535264 -7.1910067 12.349141 -11.047439 -11.423323 -7.0947204 4.9038095 -10.098854 -3.1605654 -8.12024 8.857265 1.0294906 3.199436 -8.36611 14.143322 -6.6728106 -8.604749 -7.1762247 1.5570633 4.886858 1.6080533 20.376282 -6.338502 -4.6608906 13.606671 -6.2209673 -10.377235 2.1773283 -4.632988 -1.0671153 16.235643 8.575845 2.234128 -3.100776 12.458896 11.447238 14.760453 4.231048 11.770395 -2.440406 6.280623 -11.024482 7.5575433 0.3446949 6.6707664 7.274132	1-O-oleoyl-N-acetylsphingosine is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and oleoyl respectively. It derives from a N-acetylsphingosine and an oleic acid.
8433	-1.3674318 5.095404 -1.0509238 -3.3224783 0.5074004 -7.7671156 -5.6384764 4.0574093 -5.3136883 3.0950325 3.6557188 -3.5148087 0.62059 1.5733621 2.6750383 -2.588922 2.370034 1.6347156 -5.660646 3.0026813 -3.3000247 -1.2232091 0.17495221 -5.9883175 1.7735391 -0.80513525 -0.7577748 5.8212557 -1.2588007 -5.425014 -3.077062 -3.5863585 1.833806 1.1580431 -1.5581647 4.5489445 3.6639688 2.6305957 -0.13478518 2.600092 -3.789486 2.8022206 2.2700434 -2.8597803 -4.1124396 -1.9746692 5.489135 -2.0660808 -2.6099389 2.4112952 6.814115 0.97708696 2.4214633 2.2524757 -2.2029667 -2.4866354 -2.8262856 -6.0613923 -3.852005 0.8801503 0.5008781 -0.71999586 -0.062247198 0.67648035 -1.564586 3.2207801 -1.5180142 -0.4080368 -0.516766 3.1665163 0.2074365 3.5688922 -2.548258 1.8807838 -1.6284932 -1.5871357 -4.084753 3.0503755 2.6353083 5.9483113 2.0100017 -3.2336206 0.8208353 0.7545027 -2.2439244 -2.473943 1.7200242 -2.8320158 4.5462112 0.4695033 -0.6856872 -5.0696154 0.7798464 2.9005792 0.42526782 0.6986152 -0.48171026 -1.516723 -6.8905377 -1.6346616 -3.251577 -1.4559197 -3.4933302 -2.9438639 1.3025335 0.11220895 -0.094781816 -4.698282 1.6080245 1.3633229 0.4630041 -5.081179 -5.6650734 -1.3874129 4.807561 -2.5728307 5.1148705 2.7742498 -0.74595547 4.3772197 0.19769129 -1.7450373 -2.8363943 -1.160561 6.1392255 -5.059393 3.3199728 4.9421926 1.7984104 0.63932765 5.765843 0.5418597 -6.4851913 2.9129634 3.4509518 2.5541363 -4.1864157 -4.7829466 0.35015678 3.7261944 -1.8046016 -0.055484325 -0.6913469 3.3429585 8.669265 -5.6993723 -0.2580424 0.87711054 -4.3879805 2.346022 8.413001 -5.4003386 -9.054874 1.3818564 -0.8156284 0.065172434 2.6952686 -1.068783 2.1613357 -6.914275 -2.219995 -0.9314641 -1.7385716 -3.2347572 3.4401238 -2.4537992 8.373698 3.4873748 -4.370197 -3.1389098 -1.0187922 -2.0175145 5.7735305 1.1588126 3.1593087 -3.3554516 4.211444 0.5897684 -6.30562 -2.6617205 8.956823 -0.34450766 -5.4683957 -0.7406597 3.2919245 1.937678 -7.6333933 3.0062745 -2.5187924 1.0365076 6.363112 -1.9204395 -0.4506347 -2.7525377 -6.093891 -2.4162693 5.209258 1.9277894 -0.8622044 -0.5523081 -2.5376234 -8.86624 0.8458955 3.1434886 0.6664083 0.11103864 3.065577 -1.4128946 5.424299 3.472333 -0.5938543 5.8963704 1.8432047 0.084774494 4.5130944 0.5985571 -3.9369462 0.7943371 0.8182662 -3.0184457 2.7825158 -3.350854 -6.134041 -2.5303144 -7.514458 2.5555415 4.2492914 -0.03153698 -0.0372352 -1.8291746 2.8221328 7.686724 0.18706225 -1.5053723 -1.5980458 0.2253115 -2.040397 -0.8315778 -0.05741883 -1.4579185 -0.33814228 -2.4847872 -3.685886 0.7176031 -2.178721 -3.8245301 2.8638978 0.37322634 -5.1765313 2.663745 3.134081 6.4587193 2.6629982 -2.4850829 -4.196854 0.4375369 3.376415 -2.44806 0.8121611 -5.863342 -1.3890026 -3.485681 -4.1477237 1.1904916 -4.2055225 -1.4276793 -2.3840322 1.5680416 0.68780136 2.8415227 1.1275295 -1.9611745 2.9614282 7.644575 7.4583445 -3.5280716 1.1142491 3.6868103 -1.5383432 -0.116274506 -5.94767 -4.908371 -3.3235157 4.469245 1.6391953 -1.5489347 5.586658 -0.8145687 3.0016806 -1.9894772 3.3557498 2.094278 3.5412793 -2.1610548 1.7402184 -3.3879752 2.678617 -0.17323023 1.0224289 5.742729	Dibenzoylmethane is a beta-diketone that is acetylacetone (acac) in which both methyl groups have been replaced by phenyl groups. It is a minor constituent of the root extract of licorice (Glycyrrhiza glabra) and exhibits antimutagenic and anticancer effects. It has a role as an antineoplastic agent, a metabolite and an antimutagen. It is a beta-diketone and an aromatic ketone.
53480475	6.61099 13.447931 3.0439763 -7.3667083 2.3363426 -9.422489 -7.4530444 3.1617408 -11.271855 10.047778 19.701595 -9.14913 5.373004 5.5565042 2.9813812 -6.1994357 4.071994 8.159984 -20.674282 4.631761 -3.3475955 -5.745226 -0.8565915 -11.217174 -11.258887 8.427523 0.8699278 17.356234 -7.57447 -11.127699 -0.282812 -8.990305 -6.978135 6.254104 19.413313 11.452087 -0.7436334 17.996284 -0.9234376 6.9620247 -0.36102062 -10.991549 -5.5625563 -4.841115 -14.367103 4.8748345 2.9887924 1.3744637 -3.1652875 4.3528056 15.191958 5.330091 12.364728 5.619033 8.424421 -9.858871 -1.3513261 1.0726703 -2.79774 -8.436801 1.4132596 -15.093379 2.2741482 17.54477 4.3002186 2.634126 4.4169583 -2.702108 8.714095 -12.587711 4.197853 -0.3873007 -7.883906 4.9513216 -0.6517613 6.5535307 -9.284558 11.845263 6.163298 6.6248765 -5.892216 0.9317938 2.6321435 12.831169 2.1901624 -1.4053369 3.4264736 3.0722191 18.364298 -10.488067 0.16411044 4.265527 12.599926 -5.097383 -5.6958995 1.2954532 4.112035 0.6799774 5.5647154 7.390722 8.295179 3.536745 -6.564064 -1.6255682 -14.651893 5.796482 -0.41299444 -2.541973 7.961076 14.48763 -9.625961 -0.2336148 -18.143463 -5.9153924 4.115521 8.25875 -10.869183 9.349949 9.334195 11.381473 21.532766 -0.049336337 -1.8931971 1.8276756 12.760719 -32.343155 17.777235 22.647705 -5.262414 17.91796 14.568562 -11.308957 -8.296175 5.4684577 13.340704 -2.7535284 6.9142146 0.97668624 19.622162 6.451704 -5.879943 0.57674253 2.9271147 6.4567723 17.606613 -22.618011 -2.4141262 18.249165 -13.458746 -0.836164 2.8058019 -1.3860153 -18.473534 2.5192482 -5.298789 5.747998 2.047336 16.18005 23.518324 -5.1009517 -14.88247 10.16181 -6.3407817 -8.716755 16.239029 -0.30446094 5.7504396 15.893672 -6.9234233 10.006398 6.274336 15.04188 0.920751 4.6715536 -0.87216175 1.9120665 23.341412 5.5234003 -9.286794 -10.1332655 0.3687536 5.257144 -8.202711 -4.866426 11.200384 3.5445309 -6.798726 0.44720435 5.3206205 9.421218 5.9479923 19.10277 0.9867166 -3.1319628 3.2824743 5.602524 7.3287234 7.068403 5.7825227 4.1773467 -4.441453 0.47879583 3.9819942 1.1350937 8.381798 -5.024126 0.5827068 -6.439599 5.195836 -0.057213485 -6.12217 1.4791 7.7728934 -12.057068 0.4746696 -1.6448665 1.0852784 -4.896886 13.357957 -5.7611284 -5.7217727 12.656034 -8.721244 4.2988977 -24.070852 2.4290938 -12.167016 -2.1559062 -4.594349 7.1080227 9.227965 5.917698 -2.359979 -10.285135 6.224166 0.3332674 16.987432 -4.482384 -13.095097 -8.047901 -2.2399948 -0.6431275 4.6640067 -6.4746137 3.9510138 6.072413 -3.4772432 1.0402759 -3.3201852 16.198093 9.868388 5.79918 1.1164393 1.6336967 5.091052 -6.179938 11.7473345 -6.6304026 -11.978778 -8.211946 8.435982 -7.3182693 -4.3934093 -8.84274 9.428452 1.3634045 7.9712977 -6.79757 12.216092 -5.009971 -7.5604234 -1.2294773 2.7587137 1.6489295 3.0410004 20.192427 -1.5013585 -3.0611575 11.55419 -6.2337513 -5.6718836 4.3736053 -7.6211634 3.1397815 12.11374 8.8911915 4.5382075 -7.2294703 8.765901 7.9668713 9.505484 4.0463066 9.534666 -4.6227503 9.5382805 -5.23962 -1.5454617 5.35829 3.1447225 5.2783184	1-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl. It is a lysophosphatidylcholine (22:5/0:0) and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.
7803	1.4203675 1.9523369 0.6232732 -1.6953118 -0.12691206 -0.7007585 -1.38204 0.8847032 -1.9744427 1.51763 2.369615 -1.9953825 0.68564844 -0.70743334 -0.7795727 -1.3227009 1.0971172 0.5998766 -2.710684 0.36468774 -1.0254065 -1.2560543 0.7845621 -2.0345087 -0.8741398 -0.43190223 -0.03263421 2.2671573 -1.4756734 -2.6800961 0.34691885 -1.8862393 -1.5492896 1.8875723 2.0915956 1.3085734 -0.4153538 3.3017876 0.08813259 1.7369167 -1.0727406 0.15253457 0.1447742 -1.7514807 -1.8689001 -0.105633184 -0.10688758 0.7579025 0.30777818 2.3461716 2.4387774 0.4312416 0.8491619 1.3723165 0.5230368 -0.79971814 1.0275053 -1.2737696 -0.7716778 -0.8191452 -0.3159128 -2.6020372 0.71142113 3.5752082 0.8044744 1.2262344 0.5468327 -1.2911019 1.4796596 0.7598765 -0.3496793 -0.33603323 -2.3840969 0.88577753 -0.5872642 0.17589271 -1.5555286 2.2699378 0.20942242 0.41932395 -1.4453485 -0.31119215 -0.43671387 1.9150801 0.9544087 -0.3812533 0.5423143 1.0051347 3.9820719 -1.3783368 0.6076313 1.5994571 0.3290398 0.75719887 0.045225434 0.6337515 1.5648626 -0.47542006 2.194434 0.1553466 0.964125 -0.00830318 -0.9638495 -0.3536265 -2.8662202 0.83018583 0.50775987 -1.3001132 -0.8492578 3.3679156 -1.4133698 -0.23799127 -2.8806267 -0.48585233 0.28653118 0.748674 0.06480458 1.9860839 0.97411215 1.4094838 2.2182148 -0.0043544695 -0.85787016 -0.6990675 0.9285961 -3.7833266 2.914711 2.6698437 1.1692725 2.7438772 3.3776958 -0.90352625 -2.6828253 3.2073283 2.1872516 1.3036151 0.5760112 1.5038205 4.016978 1.7522258 -1.677478 0.45910963 -1.9951085 0.3656998 2.7147112 -4.2277484 -0.98853475 2.3097584 -1.3243278 1.4188491 -0.08188966 0.74042416 -2.1091416 0.47386044 -0.78175443 0.42917317 2.161345 2.5154107 4.0665607 -1.3235888 -3.9390037 -0.08512431 -2.0664034 -1.955561 1.4353211 -0.6934074 3.147928 2.4510787 -3.446275 1.9322935 2.6467862 3.7451377 0.2982073 1.4734967 -0.86427844 -0.11027612 3.7920034 2.9304893 -2.2327213 -2.8972645 0.45269352 0.46695518 -1.8866534 0.88104695 1.5825523 0.553708 -1.0803906 1.1994002 0.08631099 1.1482532 0.4664356 3.1649532 0.54274356 0.35201746 0.6790661 -1.0044006 1.9451747 1.7810915 0.47404522 1.0314966 -1.8709639 -0.64251006 0.16321902 2.1292255 -0.32842487 -0.2901894 0.4369804 0.6826221 -0.19198775 2.1581028 -1.782773 -1.0098709 1.5850873 -2.2082314 0.83648765 1.0034077 -1.5813158 -1.4586132 1.5276071 0.3793903 -0.7750486 1.9558029 -2.3632853 1.7829194 -4.3223352 0.91219443 -1.0975528 0.92922145 -1.2561432 -0.012689814 1.5936184 0.85145295 -0.8964527 -2.410841 0.57834315 1.5388952 3.0882766 -0.5157965 -2.1204789 -0.84832025 0.623767 0.94386864 1.3642075 0.001529783 0.64051765 -0.6975876 1.2619458 0.2008606 -1.3113652 0.7115089 1.652144 0.24989311 -0.16859129 -0.9408088 0.6051577 -0.95422924 1.2558093 -0.78036976 -0.6053318 -1.3055673 1.0712149 -1.1272087 -1.1262655 -2.0662756 2.1780643 0.457498 -0.45287186 -0.77525467 1.3700764 -0.55467856 -0.2936026 -1.546402 1.5459619 0.87008506 1.2916466 1.433672 -1.2006102 -1.4346865 1.786467 -0.05199363 -1.442387 0.07571852 -0.6780812 0.3622179 2.174502 1.0317602 1.6862669 -2.042418 1.2545193 0.91391975 2.703285 0.87503093 2.8472142 -1.0767344 1.4920199 -3.0535057 0.11061337 -0.0888737 0.43848628 2.1242998	Propyl propionate is a propanoate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of propanoic acid. It has a role as a human metabolite, a rat metabolite, a biomarker and a fungal metabolite. It derives from a propan-1-ol.
22266650	-0.14866497 1.6563911 -0.29235518 -2.3949845 1.4487865 -3.98437 -0.7735554 1.8224101 -2.6078863 1.73713 1.8271072 -5.334465 0.37697864 -0.22240984 -0.6179838 -1.1878098 -0.78785765 -0.55087036 -5.530135 2.1658065 -3.6954925 -2.9914896 -2.0127006 -6.0298223 -1.3374665 4.0007377 0.20070538 3.5397706 -2.7775824 -4.026109 -0.52712226 -1.52677 0.74406856 4.5654507 3.2482233 2.4405675 -3.9621713 5.041169 0.38299012 4.4086094 -0.83699983 -2.1193445 -0.059893295 0.98370683 -4.899653 -0.10192571 -0.38272917 1.081278 -1.0899801 2.8246381 2.5046997 0.44700313 1.2517881 2.6257849 3.0887132 -1.7888966 1.1490984 0.29726553 0.10692829 -2.0746937 -2.011757 -4.924383 2.6950724 6.7671795 -1.2605009 1.206219 0.13575947 1.2969701 -1.265244 0.45905444 0.7289604 1.180926 -3.1206605 0.9242749 -1.6276492 -0.43273655 -1.4341697 0.5170148 -0.28321075 1.3076603 -4.1825933 -0.35333723 -0.43470573 3.6679313 1.5940412 -1.9384438 -0.42909834 1.7251657 3.1167006 -0.6790382 -0.48048118 2.4521227 1.1796654 1.7318281 -0.3515588 -0.20139983 -0.32165504 -1.22439 0.5164477 2.4124606 1.7937523 2.8963802 -0.7973097 -0.34528366 -2.3829 0.27572033 0.2263214 1.5458752 -0.012780018 3.3900037 -1.651716 0.053321555 -4.08752 -0.37077847 -0.7833328 -1.8989968 1.12925 1.8515972 3.1242573 3.9297767 1.892583 2.3341293 -3.0880022 -0.61556053 1.06727 -3.7389457 4.651266 3.7880785 -0.9502635 0.6584875 4.987766 -0.70447356 -1.9983155 3.2624664 2.3353772 -0.7194524 -0.2030253 1.3845077 6.533663 0.017713353 -1.7217171 0.4456339 0.8732462 3.5285487 6.182571 -4.9019303 -2.5479794 4.4949636 -3.4649403 1.2940478 0.70835876 -0.28280777 -3.0502048 1.653811 -1.3698452 0.93131435 2.243601 3.779094 4.7128615 -1.1959256 -4.8638506 1.005306 -1.6542624 -3.671546 1.6226213 -1.6294254 4.170607 4.3773456 -2.0666144 1.566297 -0.22044218 2.715449 -0.0028258562 0.5438216 -0.2704701 -1.3449221 7.536622 3.064974 -5.245036 -6.47271 2.3913462 -1.185983 -2.62885 0.04271853 4.1785464 3.008132 -2.379017 -1.7439551 3.066584 3.3129258 3.3279848 4.2349715 0.1656555 -2.7211835 -1.5824431 1.3845994 -0.3702638 1.8658812 2.6693377 -1.3728281 -3.7688966 -1.4054955 1.0554324 1.7500305 -0.5637109 -2.2360497 1.5980188 0.076195985 1.9680284 0.54458696 -1.1741383 0.5010638 1.0378516 -1.7738819 2.187444 1.0453055 -3.8523839 0.033510238 3.5800538 -0.9290403 -1.8062662 2.3645027 -2.3755789 2.4257128 -8.4873295 0.6957774 -2.65853 0.20958456 -3.3704808 3.3643136 0.61077046 2.666793 -3.6407666 -2.26314 0.47931632 0.9713708 3.5414968 -0.10996732 -0.4034906 -0.058193833 0.6741695 0.011541396 1.7547004 -0.784261 0.41746995 -1.1492003 1.5036917 -2.2864058 -2.495044 1.5179924 3.171585 0.2553265 -1.1420121 1.6693621 -0.63938016 -0.16112208 3.8379712 -4.788732 -1.3559362 -0.40517387 0.8775313 -2.9733424 -2.0603213 -2.3826852 2.3318639 0.70570326 3.7278187 -0.9225775 4.5502553 -1.3149266 -2.1748483 -1.3708367 2.7600808 3.1178281 2.688343 1.4805541 -1.0710828 -1.5666136 0.7818564 -3.2158728 -3.0197713 -1.8805714 -0.97653806 0.46968532 4.0375013 0.3538228 1.0764147 0.7102527 2.7545426 1.1740192 5.979254 0.04562316 2.510531 -1.4879267 -0.08150838 -3.8139093 1.3340948 0.53771937 2.694041 1.41707	Trihomomethionine is a sulfur-containing amino acid consisting of 2-aminoheptanoic acid having a methylthio substituent at the 7-position. It is a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide. It is a tautomer of a trihomomethionine zwitterion.
70680311	5.9392815 20.854506 4.1226773 -10.00952 7.092821 -27.609087 -2.509595 18.139717 3.9108117 13.958094 15.948218 -19.436964 -1.0595548 6.975998 4.349085 -9.731012 6.332581 0.62687886 -36.782738 14.19437 -22.682377 -20.459421 -19.922152 -22.969204 -17.133425 10.603689 5.1164117 22.71167 -9.970896 -16.563953 0.3897797 -2.9779234 2.9788854 18.82762 22.174648 11.064186 0.98493457 25.533213 -1.7907063 7.56145 -13.450784 -3.0938494 -5.462694 -9.149458 -25.309185 -0.8084647 6.2659993 1.769887 -2.395708 14.130506 23.470238 1.0966367 14.547456 14.130133 20.53064 -8.340771 3.847975 -1.7577708 -7.5333548 -14.841915 2.7213254 -18.157265 12.756355 22.911266 -3.6036906 -0.47558725 6.261592 2.8016963 6.828214 3.0260134 0.67914337 8.761258 -24.232151 11.823404 -2.0487132 2.098105 -19.845285 12.114876 6.7245684 8.640269 -11.943966 -10.332521 -1.5402119 12.819999 3.9194324 -3.8736508 13.578533 8.055495 22.560135 -13.460331 -4.435823 1.4907767 10.244795 3.9713826 -6.1823564 -0.34927064 14.816554 -2.6895053 7.071628 7.011435 12.657533 10.6845665 -14.459933 -2.7176347 -5.2624474 -0.565559 0.92416763 0.35464147 8.988693 26.69339 -19.973097 -2.369666 -17.233109 -2.8009028 13.916904 -3.585773 -2.4312217 4.54519 14.847296 19.203096 22.258654 1.3693027 -28.632347 -0.52898866 11.930857 -28.801468 32.84365 20.753897 -3.7185838 22.860336 20.222952 -3.255447 -20.775074 21.92502 29.835728 -1.3787692 9.411454 2.5235553 35.11182 16.142511 -5.476569 -5.0009847 3.872257 19.952513 32.33171 -31.362667 -9.937163 30.803371 -27.856544 4.617367 17.525688 -0.46013284 -27.506685 6.2766094 -10.222947 6.9693947 22.506386 25.537971 31.109394 -12.98659 -19.16302 2.3701453 -24.821167 -14.382076 11.217261 -10.911014 33.226204 16.593426 -18.138329 0.6976532 7.634925 16.494688 12.148053 -5.4746757 -0.1560232 -8.032634 31.174711 13.053278 -10.092198 -12.221147 3.8162022 -2.4672787 -9.496735 -0.73339933 19.803942 4.8656235 -4.1366773 -2.9375858 4.854257 4.3586836 18.011837 18.121801 2.2656338 -6.450572 -5.7559366 7.531588 3.765418 1.0944943 0.17098486 -1.5788727 -12.62128 -10.788324 14.39266 18.386738 3.3263638 -1.4050683 3.659145 -3.0777469 12.1541195 13.65065 3.1441 3.05807 1.9999082 -1.485944 1.246704 11.935948 -10.119539 7.37495 16.886 -2.9426353 -5.4995866 -5.0220037 -11.386315 10.556612 -26.10518 -8.364186 -8.256473 3.4806588 -3.0905714 2.4855955 0.4562766 13.892985 -11.682576 -8.208387 0.39115548 1.8775194 23.146011 -3.7296717 -6.023138 -4.6548915 4.6967173 -0.12561774 -0.08847633 -6.111968 13.856707 -0.9858066 2.0618472 -10.201353 -6.4518495 1.4820324 18.095985 7.7846475 3.92297 2.0077434 -2.8719263 6.5429287 7.60114 -23.515537 -8.500857 -4.3876557 -2.4826033 -13.22185 -4.768863 -3.730942 9.291202 -3.0339174 9.248238 -0.45050466 11.991934 -8.873643 -2.9550257 3.2656639 13.764818 -0.06529021 22.930937 10.861357 -5.336155 -14.637058 2.3022509 -0.51975095 -2.7581067 -5.860301 -9.187065 -0.5307968 16.500051 -8.252968 0.4949089 -6.46005 12.80885 -3.1951249 19.443762 -2.97855 17.71479 -7.125252 3.1240964 -22.427004 0.99178916 7.816791 8.817064 10.731282	3-oxoisoheptadecanoyl-CoA is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoisoheptadecanoic acid. It is a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3-oxoisoheptadecanoyl-CoA(4-).
54676321	-0.47041398 5.6537333 -4.5165215 -4.4921517 0.58018434 -4.301691 -5.053287 4.792889 -1.7346249 0.80662066 5.1342406 -6.532279 1.5694164 10.079216 3.3477302 -3.465018 4.790366 1.2283579 -9.594884 4.5167155 -4.107656 -2.707315 -0.48085654 -4.013271 -0.3778043 -2.5751896 1.0480281 6.2277093 -2.61133 -5.098776 -0.16518706 -0.28977638 3.8560114 5.0055037 0.8956983 4.848233 3.0719051 1.1633165 -0.11535238 0.40927818 -1.4312319 2.8520224 0.36937523 -3.7113252 -3.0837488 0.14035042 8.016563 -4.445081 1.5131425 1.3564092 5.653843 -0.3401316 2.856327 4.565571 -2.8119335 -0.8922274 -1.8579195 -5.045858 -5.6193533 -3.0280566 0.50213677 -0.6804102 0.6883919 1.7995058 -4.15862 2.2529213 -0.63215137 2.8412147 -2.223101 3.0288386 0.9822743 0.522528 -4.512786 -1.5788159 -3.397524 -1.6813258 -5.457481 4.7191873 7.630988 8.447637 0.26002875 -4.579113 0.06253728 3.454451 -1.8997899 -0.02036979 1.0660084 -1.4728276 7.4582076 -3.732442 -4.558834 -4.5308185 -0.72163785 2.0545294 -0.40180087 3.9680023 1.5207058 0.2618446 -5.172804 1.129248 -1.071851 -6.151295 -6.1773114 -1.547082 2.6974037 -0.6146948 0.9483369 -4.1970387 -0.65339684 1.8058602 -3.3993247 -2.5285509 -4.5627913 -3.206395 5.4396253 -3.9880497 3.7907662 2.1373866 1.4242917 6.69337 2.895145 -3.1897285 -5.1158876 -0.3798299 7.5832243 -5.6284146 8.714808 4.5572367 -0.05496585 3.039872 5.5544047 1.2188387 -9.457319 3.45739 8.685585 1.8392978 -1.277101 -5.3715634 3.1250634 7.873653 -1.5915369 -1.7608916 -1.5273917 4.570172 9.226899 -6.0765758 -2.83875 3.8912177 -7.130309 -0.3516244 8.424928 -3.5257204 -12.468782 2.093624 -2.6123965 -3.073356 3.8661335 1.3143864 1.1220362 -8.290194 -2.1348703 0.25324556 -8.005155 -2.865156 4.2649913 -7.0811057 11.131388 4.817751 -2.5325198 -4.5744395 -1.5944574 -0.71347886 8.717782 -0.9373141 2.6334183 -3.1631508 3.7171047 1.7589185 -4.140789 0.76436675 7.420846 -1.5910032 -3.6144543 -1.4503169 4.544424 -2.0077674 -6.111265 4.9906836 -2.4485884 0.39121634 10.1674795 -0.96872586 0.36272374 -2.7345698 -4.4769154 -3.0702143 0.14706922 -2.8902829 -1.3145865 -1.2504407 3.351155 -8.51513 1.1012427 2.26299 -1.2464577 3.3474317 2.2743175 -2.6383908 7.8219423 3.2382016 0.43903816 6.6317735 2.4888551 5.780566 4.4255095 2.941069 -1.7693322 3.930706 -3.167819 -1.5479814 2.4089062 -8.640235 -6.3280315 -3.2747695 -6.3037295 0.051002234 7.2009344 -4.6583514 0.47272584 -4.8931756 1.1680601 7.294152 0.577836 -2.53391 -1.2962369 1.092383 -3.077501 -0.1322129 2.170288 -0.5912824 1.7300828 -6.911056 -5.2707453 -0.8770837 1.5801427 -0.8739511 4.502197 1.464361 -3.5780792 2.267379 3.1250722 5.9592605 5.0774794 -1.1806803 -6.3548293 0.2427304 4.261671 -3.6559691 2.4659336 -7.0757484 0.05559191 -4.6812706 -6.237462 4.1211147 -5.29108 0.7568683 -2.1802945 3.1385155 0.8937247 4.3929586 4.124288 -1.412246 2.8763602 9.081319 8.431831 -5.7792187 3.7140474 5.0913854 -0.91849196 -1.2820816 -7.4629507 -4.2053494 -4.732619 6.7274523 3.914939 -3.2060335 3.8994503 0.1129262 2.1690462 -1.930963 3.757635 -0.4605147 6.649866 -3.9566057 0.69109416 -6.3676343 1.068627 3.4030216 1.1017033 1.4660076	4-hydroxy-1-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-oxo-1,2-dihydro-3-quinolinecarboxamide is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-methyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone.
1146	-1.3226645 0.13181072 -2.3255005 0.48614264 -0.4199608 0.5625011 0.94724447 0.5967124 -1.2629049 0.977708 0.9070013 -0.94266206 0.052232772 0.96722174 2.1236696 -0.41246536 0.22230071 -1.2794778 -2.7925625 1.2176899 -0.7112224 -1.0782684 -0.27405125 -0.4492255 -0.3009106 0.5398335 -0.6219044 0.5202633 1.5055156 -3.8685079 1.3799245 0.58020574 -1.62027 2.6151805 2.8831396 0.23950322 -1.3579376 1.8546698 0.59848213 -0.98239464 -0.17981446 0.7270467 0.7492385 -1.5469451 -0.14295736 0.36866394 0.35567388 -1.2501523 1.1657254 1.0302858 0.7020793 -2.1444044 1.4893014 -0.16204627 0.78832287 0.5563306 0.7428732 -0.60404 -0.64218104 -0.64479244 -1.623795 0.90927625 1.1701127 2.8873816 -2.1831045 0.64194953 0.21892162 -1.1215208 -0.8300225 -0.7814029 -0.85682625 -0.033330202 -1.4572767 0.52573216 -0.22349063 0.07770775 0.11541498 0.24498421 1.1441016 0.9805709 -0.6485668 0.4119311 -0.29278424 1.021592 1.7519149 0.29154426 1.3171525 -0.3389935 0.32968044 -0.29719657 -0.34122977 0.44849607 -0.76633203 -0.45163876 0.09806183 0.108695015 -0.44353527 0.030939072 1.9644487 -0.9501419 -0.20926628 -1.8121434 0.96843404 0.64577335 -0.24922585 1.2621529 0.011768922 -0.92384976 -0.8284939 -0.44060466 -2.2489264 0.18169513 -1.9987128 -1.9412427 0.40976924 0.20998344 -0.1250729 1.7088003 -1.057086 0.5011481 0.7551563 0.5774971 0.39784557 1.1626151 0.40613556 -2.4111996 1.4801245 1.4185541 0.08514877 1.0356939 2.0657783 -0.45331421 -2.8578086 1.472594 0.13725758 0.3034633 0.6260013 -0.5179432 0.9310645 -0.29377544 -1.1749338 0.48059455 -0.85690975 -0.38323835 0.4522049 -0.47602907 0.6876788 0.27681923 -1.0687379 0.31628865 0.2787627 -1.3042904 -1.8622261 1.6670374 0.009791151 -1.7611933 -0.36039186 -0.6362152 0.86950135 -1.4045302 -0.3060572 0.15139681 -2.03358 0.87305725 -0.14140502 -0.67342675 2.1917207 2.82425 -0.34676963 1.5538142 1.0877249 1.0574508 0.46851158 2.119719 0.88859224 -1.4990721 0.62753385 1.1864755 -1.8783509 -0.31977248 0.41509154 -0.12546547 -0.8029968 0.38421243 0.10444003 -0.7613979 -1.4546376 1.5550203 -1.1507845 -0.11691549 0.99099576 0.43584183 0.8423206 0.6549031 1.5282998 -0.99465895 0.18251196 -0.28751478 0.3570963 1.7272768 1.7432375 -0.049017623 0.5031223 -1.0632459 0.12170087 -0.34234905 0.06251527 0.3959236 -0.87406534 0.20391388 -0.049054228 0.794186 1.5302877 -0.45367151 1.545567 0.93071765 0.12965095 1.8977541 -0.3501206 0.7235945 -0.63323724 -0.86209404 -0.159632 0.34298962 -0.0033121929 -0.2707287 -0.012536719 -0.019846678 -0.8395369 0.297476 0.9273027 0.9752168 -0.4073614 0.00040712953 0.3539878 1.1587278 -1.8372333 -0.7811533 -0.114952475 -0.5823432 -0.17694807 0.64237905 0.61688805 0.35173753 -2.113578 0.32675123 0.050189264 0.32489538 -1.0732931 0.03742794 0.90301645 -0.9373485 0.7213948 1.7302653 0.67165035 0.3001951 0.71000224 -0.90091074 0.22707736 -0.5276324 0.4897363 1.2390279 -0.84305 -0.22907422 -0.3107226 0.8266768 1.1827911 -0.3628401 1.1197929 1.985999 -1.198532 -0.653638 0.13007663 1.32301 0.96195245 -2.501143 -0.74420667 1.2791852 0.8056633 -1.8497132 -2.2582088 -0.38920957 -0.42059645 1.7537913 -0.098267965 -0.4862895 1.1923332 -0.29761398 0.58162284 1.1420394 0.51233757 -0.93405044 0.94004107 -0.6115014 -0.48263487 -2.4915352 0.85401446 1.5663053 1.2471302 -0.44338405	Trimethylamine is a tertiary amine that is ammonia in which each hydrogen atom is substituted by an methyl group. It has a role as a human xenobiotic metabolite and an Escherichia coli metabolite. It is a tertiary amine and a member of methylamines. It is a conjugate base of a trimethylammonium.
45266614	9.566759 20.546085 7.4121265 -11.831396 8.54638 -25.099976 -5.441346 19.726719 1.7566874 14.754138 19.338514 -18.364353 -1.2771301 4.457687 3.907328 -13.519478 2.9941638 3.1286106 -34.55916 9.899633 -24.351929 -19.544163 -17.591984 -24.36436 -17.281918 13.259164 4.0449896 20.939135 -11.88245 -17.597698 -0.43952176 -5.6619544 2.0687687 18.470114 21.698997 11.224316 -0.17213137 28.019934 -1.8909893 10.167969 -15.3317375 -7.3525624 -3.6942475 -9.075297 -23.113447 0.8019822 6.0431833 1.639591 -4.193476 11.021417 26.207413 1.212405 17.04027 13.93612 21.101124 -10.7734 4.390826 -3.7393842 -8.4122 -13.186562 4.284102 -18.723534 9.048988 20.522366 2.4824584 -0.6742835 6.216179 0.32369402 6.9466796 0.3592358 -0.22912239 4.980489 -21.224394 11.237872 -3.192337 2.2922251 -17.575577 10.202578 6.307195 5.8580494 -12.643423 -12.214105 -1.1420687 11.452995 3.8032753 -2.1776514 15.003437 10.51575 22.64114 -12.011338 -2.0771952 4.781617 9.859865 1.7370687 -6.9673877 -0.5256183 15.883623 -1.8707979 9.690214 9.423728 12.985159 12.088822 -13.11874 -1.1354868 -9.363936 0.9536272 2.9033542 -1.0020095 10.592784 27.200495 -20.81927 0.38734514 -16.266232 -3.183123 16.085623 -0.31000778 -3.0251365 1.8372822 17.737476 18.624687 26.750017 -0.18400478 -29.649487 -1.1003648 13.552327 -31.858181 31.295227 21.572628 0.24308732 23.733515 20.231037 -5.6968007 -18.701956 20.268194 27.535784 0.2703939 11.935776 1.858743 33.717407 13.527455 -5.3388443 -5.0070868 4.255504 19.217056 33.11025 -31.10985 -7.90108 32.93309 -26.591196 3.8023753 17.023125 1.5548401 -25.536112 3.1192296 -9.696288 7.344471 21.160545 26.68912 31.032305 -10.004853 -18.970076 4.066069 -24.093859 -15.62411 14.491439 -10.537953 29.025635 17.90904 -20.733093 4.226984 9.883338 17.550081 9.196085 -6.6725297 -0.21494795 -7.5531316 31.42755 12.441075 -7.807437 -15.098905 2.6103396 0.68569213 -9.460403 -2.3001883 16.166203 3.5984757 -4.1718464 -2.4655619 7.177658 6.2029314 15.278548 20.94762 -0.7794279 -2.9583611 -8.589682 5.023481 2.1149142 1.7161837 0.8192708 -0.61261123 -14.295476 -11.750178 13.092913 19.448792 3.5963645 -2.1659563 3.3602648 -2.293069 12.613101 13.311114 -1.1791086 1.9106488 4.0212364 -3.137845 -0.71221626 9.472409 -9.713434 6.0951757 18.537716 -2.7097244 -4.820301 -4.5116444 -12.360742 9.762876 -28.375189 -9.059564 -6.7527566 -0.718053 -3.879528 3.3277981 -2.422153 13.880395 -9.769434 -9.533297 1.9301641 2.389389 25.81975 -4.134678 -3.7653165 -2.5443487 6.9100432 -2.9204516 1.2036338 -8.687784 14.670847 1.6092147 5.9673076 -7.899876 -5.8736525 4.134143 17.21573 6.174436 4.9116826 1.1887565 -1.6794215 6.2091403 8.354247 -24.034729 -9.894393 -7.7954564 0.08778102 -11.627568 -2.812505 -6.5972986 10.999021 -4.404365 5.15311 -1.8336864 14.962176 -8.021184 -4.25405 3.3362548 15.452505 1.225264 21.313475 12.070789 -3.6478574 -16.210234 5.8194294 0.18314229 -0.96382165 -8.594655 -11.344192 -1.9433496 19.107302 -5.4298263 0.8931966 -7.850898 11.683444 -0.73320365 22.363752 2.8276696 17.887463 -5.5639086 6.827644 -21.305708 1.338774 8.521998 8.913425 11.32019	Stearoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of stearoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a stearoyl-CoA.
49852421	0.15085045 3.3263953 -0.39832222 -3.6804557 3.268263 -1.2517105 -5.3687263 1.1341697 -2.5836282 1.9885226 8.957439 -6.8054094 -0.3926558 4.0055737 2.8270133 -3.6649396 2.072466 0.14883856 -8.9041605 5.6266365 -4.6122913 -2.7670972 -1.2909969 -5.827552 0.6690943 2.8059728 -0.8867697 5.5904307 -1.2356583 -5.783943 1.7100197 -6.516405 0.64662457 6.4248223 2.8529763 3.54668 1.0841957 8.339456 0.21625239 0.8769196 -4.4309163 -3.6826563 -2.599422 -5.4466305 -0.85047877 -1.6619487 5.182894 -5.3077745 0.36534882 4.85369 5.880029 -1.7966757 6.539227 3.89322 3.0520668 -0.47752684 -1.8776789 -2.0658987 -5.2351174 -1.0367186 0.44885737 -1.987655 0.438863 5.945308 1.6687891 -0.16598034 1.4262733 1.0848404 -1.6199343 4.4950147 -0.17329276 -1.0932713 -3.7387757 0.47843003 -1.4615651 -0.36617425 -2.3230531 4.0278363 8.034981 7.0116634 -0.5212028 -2.7833714 -2.0781634 3.4789088 0.17211446 -3.5057611 -0.34966007 0.6737666 8.3825865 0.020087343 -1.5661898 -0.04636559 0.6277065 0.67497826 -0.72420317 2.8230467 1.2643307 1.2274199 0.53889334 1.0680258 3.3605556 -2.8461108 -5.8358107 -0.14812613 -1.0529275 1.5771964 1.9384804 -3.317453 0.9103482 4.363363 -4.139856 -2.1422434 -4.3811984 -0.44622797 5.582306 0.27440667 1.9026817 1.2375757 -1.3558248 4.1945224 7.190273 -3.447447 -3.1113284 0.56742257 4.1663637 -7.6001506 7.932541 2.5646667 -0.40656424 4.3605347 5.929262 -2.9643223 -7.349628 5.837217 4.9910283 2.7753177 2.7508774 -0.5995086 5.656402 3.4620101 -3.5157695 -1.788214 -1.632464 -0.4161398 4.366071 -6.2967863 -0.9023014 4.5877624 -5.773371 2.235785 4.04933 -1.3117639 -8.991693 0.85641557 -2.643853 0.62712616 6.333986 0.7442605 2.4367375 -3.3598037 -3.7375693 -1.195945 -5.7377124 -2.427407 7.975194 -3.8791413 7.123782 6.646399 -6.6333356 0.6916911 1.3630595 2.9899116 4.1343822 0.07834912 2.0262704 -1.9813979 5.289045 3.232413 -5.3779325 -4.3149204 3.418776 1.7615902 -2.4281402 -3.2560284 3.2751646 -1.5689697 -6.616506 4.9607973 2.5003846 2.9845808 3.1836784 3.821256 -2.8682132 2.7671738 -4.046903 -1.4673743 2.0242257 -1.3310239 1.35244 1.3650776 0.06411748 -6.5338826 3.020889 4.311276 -1.3961434 -1.0182012 -0.53371024 1.2669735 2.0919333 3.880734 -5.434845 3.978335 4.5760865 -2.9421535 3.2455013 1.029564 -3.539932 1.2642741 -0.58602136 -0.3102389 3.3862484 -3.6457682 -4.555036 1.0798893 -6.8931065 -1.4709301 2.2752259 -4.4251766 1.6341444 -1.7665696 3.650639 6.3163843 -0.5231879 -2.2877238 1.341816 2.6446662 2.9458432 0.2390306 -0.81803614 3.5635145 3.589281 -2.5593116 -0.22426444 0.53499055 -1.3456701 -2.5064218 4.4276123 1.4063491 -5.569672 1.288536 3.9471827 5.085065 5.569955 1.3496615 -2.9964597 -2.162259 3.9097018 -3.886959 2.583586 -5.2599654 3.1042871 -1.7265961 -3.3769202 -1.2445848 -0.5946242 -0.082950614 -1.1757188 0.7259254 5.551595 3.2374456 2.9155903 -5.2511754 4.4343033 7.23491 8.592512 -6.888314 1.5914297 3.20469 -0.5387974 -2.097994 -6.9595575 -5.194926 -6.550213 5.057938 7.3037276 -0.6293758 4.030471 -1.501643 3.0822163 -1.6021415 4.5096903 0.61910784 5.7512484 -6.703825 3.5680003 -6.7856674 0.39173084 3.1566 2.6409984 3.4811609	Metoclopramide dihydrochloride monohydrate is a hydrate that is the monohydrate form of metoclopramide dihydrochloride. It has a role as an antiemetic, a dopaminergic antagonist and a gastrointestinal drug. It is a hydrochloride and a hydrate. It contains a metoclopramide hydrochloride and a metoclopramide(2+).
161368	-0.49327713 7.0547767 0.96785504 0.17762989 0.27675083 -12.064395 2.4054508 0.6081551 6.353056 2.383934 0.086343125 -3.7508519 -5.555142 6.1034184 1.9188955 0.47533214 3.7059438 -3.6793742 -13.71497 7.25936 -4.349951 -8.839569 -6.091303 -1.9334211 -6.3363047 2.0828044 1.3119738 2.981845 1.3760353 -2.3336542 0.10026949 0.65091157 2.4266264 5.040326 10.207889 0.49996588 -0.6242646 4.574905 0.79090613 -0.1850863 -6.889703 1.6048052 -2.4675643 -0.89289236 -4.065685 1.3192763 0.6829441 2.656396 -1.3090051 9.349681 5.2921324 -0.9492571 5.0508423 0.23471132 8.820868 0.07739459 -2.2083488 4.5408797 -3.0416956 -2.4146082 3.4569361 -4.8478765 2.591485 4.8179564 -3.5608187 0.8555338 1.0234436 2.640348 -0.76280385 -3.6789277 0.59923404 3.3948605 -6.371758 2.724909 1.2994123 -2.0944836 -8.438909 6.086436 -0.17277609 1.1377751 -2.9195218 -5.139094 -2.6530833 1.1101286 0.5693133 -0.66710436 6.4492073 0.92788315 4.2994156 -1.9180857 -0.72417516 -2.0174751 0.24281402 0.78554773 -0.7948984 -1.0487543 6.726478 1.1523235 1.2452079 -2.119744 5.728456 1.1212698 -7.989928 -1.1367093 4.7348523 0.20036009 -0.03299524 2.3102536 2.305863 2.160021 -5.3743005 1.5565888 2.326559 -0.5414634 7.231847 -4.994844 -1.4053795 2.3934724 5.279476 3.746213 5.137223 0.9624722 -9.150616 -1.2254524 1.5616155 -7.8587384 7.8238106 5.16996 -7.106782 5.302563 0.45463875 3.4186547 -6.0473943 6.5988045 12.712343 1.4940177 5.182174 -2.8401706 8.464053 6.9968953 -2.7264383 0.9191911 1.7056835 1.6222746 11.444474 -3.7199256 -4.564454 8.24111 -7.0442934 2.0165267 7.069938 1.7573192 -7.3381834 1.3370087 -0.32987493 3.635211 11.229384 5.145018 9.816202 -3.6853297 -7.940411 1.9215572 -5.663237 0.12669061 2.0532749 -2.4323237 15.243965 2.5312023 -5.6390915 -1.292627 5.1840334 6.995443 4.9218006 -1.1622801 -0.6619818 0.8839934 6.25257 5.136771 0.06632083 1.4111707 -5.558266 -0.0034793373 -5.32943 -0.3094963 1.7039862 -2.3800306 3.7737598 -4.672613 0.59916186 -1.706271 4.1560655 4.147542 2.9992282 1.2213694 -0.11483623 4.8828425 2.145467 0.8276048 -1.5937636 -0.2950538 -0.21309656 -1.1123341 4.6237006 5.6835866 3.2824445 1.5367031 -1.0382878 1.2673368 2.5593512 6.213726 2.4295475 0.39154506 -4.1078353 -0.27726167 -2.0257518 3.1966836 -1.9568993 2.266306 4.4438076 -3.3775432 -2.4865978 -2.9854543 0.18447536 5.3254576 -0.843294 -6.823336 -4.512632 1.2879068 2.3179927 -0.043076634 1.2257701 1.8283575 0.19821686 2.8797512 -2.6794484 -0.46070397 6.0763683 -1.1709156 -5.036341 -2.8205023 -2.613374 -0.7595199 -1.5727288 -0.16231397 5.8534203 0.50555545 -1.7467891 -3.3739862 0.2526638 -2.362519 1.8176904 1.0668786 -3.2989602 4.015732 3.9675062 5.1944814 -0.94958925 -8.040011 -2.8682418 3.5253868 -4.355367 -2.1025476 1.178335 0.5329572 1.8111221 -1.3903648 4.7963004 0.48222357 3.2722611 -1.3757149 0.011141693 1.9425995 0.8623867 -2.1829226 7.844935 8.111498 -1.5093163 -5.868942 2.776094 2.4819472 2.8014553 -3.3431904 -0.8598414 -0.9639691 4.4270954 -5.5624433 -1.5705917 -3.395379 4.050469 1.0567648 0.7580007 -4.8886223 8.239683 -1.1803606 0.56589115 -6.848395 -1.7318425 -1.0911134 5.520874 2.1690261	1D-myo-inositol 6-phosphate is a myo-inositol monophosphate in which the phosphate group is located at position 6. It has a role as a metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 6-phosphate(2-).
22565015	2.4156363 2.069501 1.6351128 -3.3287756 -0.77074265 -2.6244082 -1.9796733 1.9193872 -3.2410135 2.5989366 4.882914 -3.0019956 1.9665687 -0.992723 -0.37004 -2.4750962 0.7584028 1.7623968 -3.9209213 0.4129188 -2.1532319 -2.3375573 -0.0131832585 -5.479556 -1.8984435 2.403269 1.4929087 5.0958633 -2.5715268 -3.4028857 -0.7729765 -2.8146048 -0.69151676 2.739197 4.463286 2.5450356 -0.7033968 4.572245 -0.084428415 3.649181 -0.4971009 -3.2281866 0.06883924 -1.1770126 -3.0325341 1.3893028 -0.47480386 0.18304703 -0.8036208 1.2703034 3.8273365 1.3797766 2.259746 2.923307 1.2207245 -2.118671 0.25466263 -0.42573264 -0.17893818 -1.3300877 0.10236846 -3.100395 -0.22611554 4.6701207 1.8227795 0.8076945 0.5215151 -0.4502713 2.5142043 -2.4575057 1.4267281 -0.48490173 -3.0961645 0.49336398 -1.7495861 -0.1310415 -2.0133834 2.532 1.2419951 0.8327365 -2.517506 -1.2823203 -0.17802241 3.2621033 0.83949715 -0.413707 -1.1622565 0.7715883 3.7100666 -2.0243459 0.86203074 2.4376087 2.1787837 -0.041278064 -0.7459244 -0.08562179 0.700779 -0.43367508 1.1122863 1.9032235 2.26869 0.3881533 -2.1868227 -0.5096756 -3.4156306 2.3792083 0.402345 -0.79714954 1.5107778 3.1554232 -1.6836276 1.1531802 -4.361232 -1.8027164 1.129204 -0.012493759 -1.3184079 2.2369661 2.9680195 3.6627562 5.4855657 -0.19340771 -0.012166053 -0.88518643 2.0464804 -6.336909 3.350522 4.6205626 -0.41668957 2.8298779 3.801782 -3.2883492 -3.1271923 2.056551 2.7427692 -0.3621859 2.0307584 0.05104114 5.74132 1.3717054 -1.2827792 0.55477715 -0.07840876 2.2070673 3.851575 -6.6545157 -1.887833 4.049493 -2.0295281 0.036208376 -0.67303014 0.09842314 -3.2611141 0.47369608 -0.6689815 0.45875785 1.2088597 3.237111 5.4774423 -1.0335776 -4.914015 2.113764 -0.9357297 -2.9851935 3.2963717 -0.99510235 1.8535119 4.4912543 -2.723699 2.4812095 1.1661487 4.52978 -0.48679328 1.5583458 -0.89600956 0.07675116 4.5686946 2.2083368 -2.750279 -4.1234865 1.354281 0.32915497 -2.625292 0.4634878 2.2799435 0.5653693 -2.2207448 0.52675825 1.164552 3.1504521 1.3711948 5.43655 -0.17707887 0.052020773 -0.23758574 1.5281011 2.5548062 1.5648539 1.963343 0.6867974 -2.164492 0.116821855 1.3213265 1.8345567 -0.16737701 -2.6094952 1.0865675 -0.590024 1.0442129 0.13397825 -2.5352764 0.18194446 2.4985566 -3.5330276 1.894795 -1.427761 -2.0294437 -2.684428 2.5406396 -0.8093641 -0.7384951 3.5402431 -3.2050352 2.3789248 -6.5691833 1.6093187 -1.6986619 -0.12195055 -2.2211044 1.9283057 0.55513495 1.3107656 -1.4968675 -1.9628562 0.62183946 -0.56902003 3.865184 -1.7290369 -2.3498504 -0.8056572 -0.20415105 -0.867373 0.5847644 -1.0153182 1.1789329 1.3419498 0.5549019 0.52625704 -1.9819051 3.2035844 2.9662733 0.269458 -0.8938874 0.9760552 0.6774127 -1.5748467 3.497836 -2.372094 -2.0970275 -2.8645349 1.4824976 -2.2512474 -1.3607988 -1.9760419 1.0140729 1.4000298 1.458518 -1.7190893 3.3581066 -1.3050196 -1.5507123 -1.7233641 1.6972125 2.4067514 -0.6733118 3.826615 -0.05827065 -0.3293107 1.992177 -1.6560577 -3.2763262 1.4196312 -1.8124833 -0.6968284 2.6012166 2.2370906 1.2000642 -1.563324 2.1273053 2.7983563 3.9181862 1.4897109 1.8630447 -0.7679822 0.97428936 -2.3984563 1.0774635 0.32583457 1.7094741 2.0977955	(E)-non-2-enoate is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (E)-non-2-enoic acid. The major species at pH 7.3. It is a conjugate base of an (E)-non-2-enoic acid.
13632905	6.80212 7.6090536 1.6783631 -4.0811253 -6.6872854 -12.682205 -3.8739555 -2.2328634 10.325994 12.409713 11.197464 -11.665854 -9.317455 18.108528 7.483228 -0.13610296 20.773659 -7.473758 -19.812153 10.84447 -6.637403 -23.158026 -14.889928 -0.090060815 -14.674682 6.241869 -0.15770258 20.44891 0.030787766 -11.742809 3.838738 2.8300202 -1.6918336 11.812897 21.790678 -0.048032567 -4.1758957 10.811387 -6.096305 0.26797578 -13.734177 7.869794 19.819979 -4.537456 -4.5978365 -0.7095568 0.33546132 2.0661738 -3.9735303 13.871899 10.173269 -10.6235895 10.298635 0.5563898 8.874556 14.694978 -2.6483443 16.548569 -3.0588126 -1.8397182 13.021931 -13.315909 -4.1805596 21.22819 -9.849549 -6.251875 4.750385 6.799062 1.2461396 -8.5371475 -8.857807 2.437747 -15.084332 -0.97735894 7.2888565 -8.766595 -6.58635 19.053434 4.9065647 7.813429 -7.3322124 -5.3896446 -3.8271282 12.42761 5.9999256 -7.1630287 7.0113034 -6.054787 16.285234 -4.791674 6.4118357 -2.8150368 -6.725709 4.781494 -0.85844535 5.456409 3.1827085 7.91053 -8.922859 -6.640998 5.3933477 -15.389588 -12.425227 2.9725847 11.158429 10.876088 -10.450721 -12.882161 -4.1397457 13.483543 -14.80393 11.130858 6.6255636 -3.0913455 15.683386 -11.677565 -1.5903869 -0.50240815 12.080601 15.62908 8.783199 7.640338 -9.081364 -4.5313554 15.263991 -23.189209 17.52289 6.76242 -10.800103 13.317045 0.07894219 3.0546677 -17.178179 8.504657 21.465021 9.278562 6.9540224 2.0276592 21.04642 15.918459 -12.628995 0.6774367 4.2040534 6.9841037 11.741893 -14.418917 -14.348459 12.3294325 -10.288475 0.5195364 -3.6581213 -1.7301719 -11.772574 4.953639 8.395283 1.593193 13.543037 10.31043 18.85281 -8.342087 -13.345168 3.7530942 -10.023842 -3.8740041 -14.594175 0.6627576 25.647524 6.314185 -13.6264925 -5.9254436 7.904715 13.259444 3.004824 0.47289282 -5.372283 -3.3325856 2.6937993 13.911269 -4.5265083 2.4083667 -11.971686 6.5442605 -15.504038 -0.942064 8.313863 -0.9558563 -7.891828 -0.9214083 3.5721815 0.908836 14.239971 8.963426 6.3959928 -5.919115 7.5979643 3.6536512 11.427263 -1.582179 3.259976 4.6666627 4.7829804 4.4166636 9.579422 17.99078 6.0538054 5.6179385 8.667191 0.21194744 4.918994 11.870514 1.8907385 -1.7412602 -14.115241 -11.734513 3.1781683 4.71128 -0.71296096 -3.0424986 4.164804 1.4453204 6.3136816 -8.377953 -7.559895 3.40678 -0.61929274 -17.671593 -7.848148 6.130024 5.0440373 11.66256 -1.4434707 3.1918073 5.8955235 -4.926542 1.7144976 4.797507 9.551878 -0.71880674 -9.829078 -17.40796 -9.063251 0.7689682 -8.567358 3.2790897 -5.3328357 -2.3487597 -1.2309407 6.2819424 -7.000798 -9.336631 2.6759834 2.8870735 -8.0236225 3.2722878 4.8241687 16.148716 6.744416 -12.173879 1.5469359 1.9859865 -15.5458765 0.47814626 -6.784216 0.21276864 -3.8128157 -9.00283 8.333546 0.68722624 11.025599 -5.955309 1.6196436 -0.7917061 -4.4158425 15.578493 15.135276 5.7657037 -4.2557 0.61054254 -1.1348158 -5.3940163 -13.614139 -5.4808574 1.4876331 -0.08006416 2.6705585 -11.125456 -18.453522 -0.9788863 18.191143 8.143301 10.776679 -5.991439 25.41621 6.036452 -6.38951 -23.964394 1.0657649 -7.1131663 7.962981 10.329451	Soyasapogenol B 3-O-beta-glucuronide is a triterpenoid saponin that is the 3-O-beta-glucuronide of soyasapogenol B. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from a soyasapogenol B. It is a conjugate acid of a soyasapogenol B 3-O-beta-glucuronate.
641301	0.66628814 3.6087523 -0.74324656 -2.041015 0.34310725 -4.9671926 -4.034404 2.0646412 -4.4991913 2.8472207 6.4719353 -4.125796 2.989941 4.3794956 2.91249 -1.7678925 2.788458 1.4973412 -6.0093017 2.7195556 -2.0007575 -2.265286 -0.1008089 -4.020154 -0.911162 -0.87715757 1.8634087 5.560317 -1.9269794 -2.4354916 -0.80527914 -1.061423 0.7383911 1.3850987 3.0481427 3.1762428 2.4896362 0.34107482 0.9047183 0.19637825 -0.31335518 0.26624495 1.0620126 -2.0529368 -0.21687478 0.5058824 3.807528 -1.7588596 -0.9198206 0.5333488 3.8474367 1.7002792 0.42924365 0.9983405 -2.1812057 -0.065677196 -3.9607546 -1.7086084 -0.017554924 -0.15445858 -0.84625065 0.68839955 -1.2129447 0.6414645 -0.47736797 1.6561153 0.12319906 0.105466574 0.56856185 -2.0427012 2.415088 0.334705 -1.0323539 0.70566696 -1.4944931 -1.6600412 -3.9472704 4.544234 3.4313915 4.430246 1.0019157 -1.7459406 0.27222788 0.85356057 -0.812693 -1.0953596 -1.8610501 -2.2299562 3.7988102 -1.8470641 0.29930192 -2.8293421 1.2060269 0.36527517 -0.3157076 -0.3720447 0.12707722 -0.5542815 -4.5694394 0.13519198 0.29556572 -2.233403 -2.9811978 -1.244727 1.0213504 1.8167981 -0.53911865 -2.2539122 2.2145739 -0.3863677 -2.2203834 -1.9967494 -3.2355444 -2.5197356 2.3605912 -1.6563679 0.9759259 2.1370578 0.813483 3.7789369 2.0799632 -1.011055 -0.030130595 -1.0894148 4.7914643 -4.9720635 2.5255516 3.6478488 -0.92514855 0.7300124 1.864218 -0.08866607 -3.6223588 -0.38025045 2.426312 1.1653773 -1.0098879 -3.5711417 1.8533211 3.135758 0.049718186 0.86003286 0.7852362 2.0549927 4.915728 -4.5581245 -1.7000644 1.507968 -2.7893276 -0.78692204 3.369592 -2.4813352 -5.6339407 1.118002 0.079664975 -0.23406483 -0.048649073 0.03502847 1.8176477 -3.1958568 -1.501798 1.7031306 0.6938063 -1.5696325 4.7438493 0.0044872314 3.8604696 3.4854474 -1.3553482 -2.3314104 -0.5174648 2.544141 2.3003526 0.19691087 0.23282558 -0.1904777 3.0294657 -1.3439437 -2.6527967 0.6963451 3.7400897 -1.0442349 -4.727888 -1.8122735 1.2091905 -0.24193656 -4.149805 -0.41315278 -1.6250681 -0.07080792 4.152051 0.3885321 1.4169556 -0.82287765 -1.0883485 1.186743 4.1848803 -0.5997007 0.96535796 0.3304343 1.2631607 -3.6144612 0.8583488 0.602441 0.67874813 -0.1740519 0.4592124 -1.9937232 4.4624004 0.2383852 -0.6127871 3.798427 2.7896008 -0.90082794 2.760746 -1.0778887 0.21772978 -0.7414266 -0.02053821 -2.3525817 0.73199064 -1.5896493 -4.518926 -1.2037259 -2.7730894 1.6092895 1.5367284 -1.0050684 0.015600488 -0.4971746 1.70774 4.8217773 1.834362 -1.1702998 -1.5302325 -1.2840514 -2.3646345 -1.146967 -0.9502573 -2.8449428 -1.34833 -1.9841291 -0.6074646 -0.69055164 -0.286331 0.71643734 -0.70090866 0.73003167 -2.2454245 2.7955174 0.8669432 3.4342456 1.2648503 0.14815001 -1.4408655 -1.444395 2.855694 -1.5068613 -1.1699035 -3.248526 0.09487926 -3.0738273 -3.5925484 0.014682449 -4.089309 0.6238881 2.0792289 0.5634762 1.4746413 1.9513214 0.1304364 -1.6461093 -0.1513086 3.753787 2.196179 -0.15184629 2.1606874 4.3382163 1.4590522 -0.42329085 -5.2621565 -1.419008 -3.1053066 3.8083916 2.1572063 -0.7556704 2.4696507 -0.25374573 2.946438 2.409122 0.37425566 1.037482 2.1161344 0.077117756 0.50350547 -0.77937835 0.7674556 0.00440076 1.5881466 1.8104341	4-hydroxycinnamaldehyde is a cinnamaldehyde that is (E)-cinnamaldehyde substituted at position 4 on the phenyl ring by a hydroxy group. It has a role as an apoptosis inducer, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a plant metabolite. It derives from an (E)-cinnamaldehyde.
24778489	3.2560053 11.992249 0.3946719 -6.0062933 -1.9719632 -9.126211 -6.045329 3.154455 -4.53463 6.571041 7.5104437 -6.5702815 -0.59033215 3.8574326 0.17650244 -1.4231013 5.965548 3.5241964 -15.327145 5.3271184 -5.728593 -7.6790395 -2.6389947 -10.040116 -6.53744 5.908469 3.4601 12.634392 -3.49972 -6.431961 0.9744892 -6.170122 -3.0910451 7.809544 13.766443 6.1579423 -1.9508613 9.794542 -4.2442365 3.202046 -2.328705 -4.921626 0.97139573 -1.776428 -9.105068 0.18971005 -0.48515314 3.8932047 -1.6501 8.906338 8.48095 2.9088602 7.5442824 3.9961789 3.9978986 -3.1318114 1.3962872 1.9981971 -0.87850016 -4.752233 0.23284636 -10.403975 1.4118071 12.598402 1.8065175 -1.7658045 3.7072034 0.92527497 3.6866937 -5.993673 1.7970682 2.6488247 -6.4285393 2.5968573 -0.69218403 0.53900623 -6.771452 10.645091 3.6602404 3.1904705 -7.1931915 -2.4447203 2.592666 7.748512 3.0919547 -3.304016 2.6013744 1.6332862 13.648441 -8.255031 2.4389796 2.1230357 4.9928923 -1.3345054 -1.6554013 2.2739525 -0.46327698 0.54897285 1.6332592 0.8647079 5.3548694 -0.44234848 -7.771249 -3.9245203 -1.711106 4.367111 -3.5724115 2.3254204 1.3157525 8.4272995 -7.3620367 -1.7134374 -8.410045 -3.4458961 3.5991662 -2.032517 -6.3177543 6.4392524 7.094314 8.342945 11.012712 2.955892 -4.411565 -1.2386627 7.5128236 -16.452044 10.756058 12.509759 -6.2326193 8.559255 10.012749 -2.7702339 -6.885786 4.3852963 12.203937 -1.9408704 3.4268575 2.9780073 13.811174 5.177657 -4.159148 -0.2939087 0.68544203 7.3622313 11.479223 -13.346762 -4.0547843 10.456097 -8.858903 1.2351443 2.2749012 -0.3987807 -11.915374 2.8988419 -2.970491 1.4083781 7.143887 9.969217 15.129218 -5.5906534 -13.611952 4.2933345 -3.924387 -6.860828 5.3571997 -1.1509372 11.005528 7.857665 -6.751057 5.370048 1.3967873 10.629684 0.8176033 0.36736122 -2.6753876 0.40292096 12.894018 7.9424734 -7.856352 -6.318873 0.21481438 1.2365742 -10.416357 1.9074589 7.2403393 2.0304897 -1.8612796 -1.4324938 5.8876033 6.984145 3.789332 12.396658 0.9102053 -1.3799227 1.4893944 5.2986283 6.2994995 4.8706245 4.09865 2.4958053 -0.47131884 -0.9639049 3.906562 4.0216374 5.0001435 -3.320023 -0.07439296 -3.8931322 1.9833573 0.7732047 0.6195767 1.3261689 4.5644627 -8.495558 0.8309942 0.83550364 -2.1002626 -5.2938533 5.6622114 -5.061027 -1.3707849 4.8296523 -3.8038654 7.3445077 -15.495391 0.19195697 -7.9663596 2.7460725 -5.288551 4.0719666 4.718852 1.5840126 -0.5104939 -4.5717425 2.2357352 -1.3540401 10.965134 -1.5891553 -8.375111 -6.756264 -2.396123 -2.9197614 1.2298881 -3.9003563 6.2685246 3.0541708 -2.4973798 -1.3474549 -3.7310705 6.193666 9.404105 2.265029 -2.4779296 3.458886 3.6074684 -4.6195297 10.345386 -6.682827 -7.56879 -1.5480345 2.0755715 -6.245555 -2.503669 -3.8350298 3.099157 1.1040916 6.1327953 -3.7807207 8.88741 -3.7863681 -2.9049463 -1.3509763 -1.2979131 1.3971305 5.734341 12.591276 -1.9586283 -4.129467 6.088506 -4.2659063 -7.829304 2.1156526 -2.1304517 1.6574129 9.349029 1.359505 -1.9635803 -3.171649 9.710471 5.9152284 4.6762056 -0.83807003 11.703293 -2.8834565 2.1812842 -9.042592 3.5759985 -1.31649 4.0263453 4.725655	Prostaglandin E2 1-glyceryl ester is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin E2 with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a 1-monoglyceride, an alicyclic ketone, a prostaglandins E, a tetrol and a secondary allylic alcohol. It derives from a prostaglandin E2.
132274116	11.442199 10.343827 -2.0902236 -1.4328562 -7.911397 -5.400016 -8.1435175 0.30074418 -1.3873518 12.417599 7.865823 -6.083045 -0.7508268 18.143497 2.4310465 -0.1371579 17.27573 -1.7944946 -11.899107 7.091258 -9.285185 -7.4741077 -9.38112 -5.5283284 -12.443114 1.5549965 3.53299 20.510807 -0.7775662 -3.548754 1.9840543 2.9188132 -0.58722675 9.438445 16.568932 -1.1630387 2.636066 1.7711987 -5.940333 -0.44172326 -6.2901077 -0.221076 13.363156 -1.0861254 -2.5621445 -4.3490777 5.556611 -3.302936 -1.8965402 5.4702606 8.91601 -2.9768167 6.8778224 -0.20759322 3.1395628 9.356544 -0.19832776 5.9756927 -0.29834747 -0.8932881 7.7925935 -9.065921 -4.457083 13.067203 -0.9552571 -2.108888 3.5316741 4.9123635 3.2356126 -6.6294293 -1.5645384 4.1223516 -6.350053 -0.7637561 5.387866 -5.0431547 -5.904586 15.569233 7.1979427 4.0922995 -4.840969 -1.7629899 1.2267516 10.617603 3.8790085 -7.959311 4.6014924 -6.340394 17.400288 -8.684219 3.985627 -3.5165567 -2.919396 2.5572498 -4.5673757 5.1889443 -0.46505705 2.5342188 -3.4348307 -0.2558179 3.965217 -9.909247 -9.936534 1.7983087 8.024392 6.155666 -9.592869 -1.2129841 -2.4435332 7.9549937 -9.620599 2.7969177 3.3514447 -3.9956083 6.10444 -8.201756 -4.973885 -1.7756127 10.470169 10.250798 3.013275 3.2042 -3.5823045 -3.6486144 6.444775 -13.346935 11.734187 4.650715 -6.0083575 11.039883 3.5449574 -0.19897835 -13.904288 2.5955262 13.327761 1.8600168 6.6726766 5.4004374 8.794537 9.817967 -7.7730308 -1.4004425 3.6547256 8.847529 5.0725703 -5.9788756 -9.191647 10.021452 -7.4950013 -0.4994238 -3.250025 -4.3050256 -11.276518 6.810691 4.4527254 -4.9232116 3.7389898 6.82202 7.4716086 -5.9507008 -6.5122147 4.3693705 -7.7336693 -6.0293865 -11.424723 -0.4895495 12.564873 4.6530747 -2.7104647 -4.3286047 -2.5345247 6.882454 1.844252 0.51519984 -2.3483827 -2.5414476 0.35355222 9.878422 -0.89584327 7.6950283 -0.38786477 4.269105 -7.6578436 -0.8522059 4.316923 -2.7814536 -2.476292 -2.436999 3.1523066 2.910576 7.74932 7.565171 6.7504807 -5.674426 2.5961194 6.88858 6.5885377 -3.789257 4.3545804 7.600001 7.021615 -0.76177573 6.3506875 7.834459 3.0289986 4.8944297 1.2864354 -5.8992057 3.3205006 4.032832 4.5613 -0.16189592 -5.0131664 -4.5571218 1.6583235 4.3842273 3.0704522 -6.1272163 -0.016440742 1.3186884 5.9504213 -7.348914 -2.5593793 1.4023236 -2.807012 -9.39759 -5.7915673 -1.8208687 0.40676323 5.769355 0.73087037 -0.81866515 10.475941 0.9070891 2.659326 1.6583776 5.0264606 1.319885 -0.88188565 -12.328788 -7.3714547 -6.0168233 -6.1808558 0.0058148205 -3.9088178 4.208891 0.6032971 3.120523 -3.781411 -4.806008 5.0703173 6.7659097 0.31519175 5.347348 1.1424992 7.847862 6.983846 -7.2292504 -2.7803528 1.4167708 -8.106531 3.9801228 -6.4861774 -1.7278286 -10.369637 -3.764316 4.587207 -2.3696604 7.2902894 3.3782983 -3.2010124 -3.263156 -3.919939 8.105399 6.5450473 -1.2241857 -2.2500558 0.802855 -1.78309 -7.792101 -15.0922 -2.2498891 -3.7686608 0.91681254 1.5326178 -9.446898 -15.220305 -5.3875074 12.68189 7.2480664 1.2063974 -1.3108749 16.585058 0.9465243 -2.48216 -14.806103 3.0725236 -1.7019948 0.20955762 6.064319	(1S,3R)-dihydroxy-(20S)-[(5'S)-(2"-hydroxy-2"-propyl)-(2'R)-tetrahydrofuryl]-22,23,24,25,26,27-hexanor-1alpha-hydroxyvitamin D3 is a hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity It has a role as a vitamin D receptor agonist. It is a member of oxolanes, a hydroxycalciol and a member of D3 vitamins.
6950298	-2.2291198 2.0296397 1.4775908 -2.6745896 1.3874074 -4.088265 -3.3188326 1.3382906 -1.1171561 0.8809767 2.5244865 -3.1639338 1.0376444 1.9202696 0.87556076 -0.12457141 -1.9086607 1.3193758 -4.9834065 2.2853796 -4.248507 -0.9231125 -2.667123 -2.591815 -0.59307086 1.7080842 -0.39520216 1.898037 -1.466345 -1.820508 0.6379474 -2.403363 0.41526544 0.55908406 1.602614 0.96813077 0.7223605 2.018312 1.2350613 0.6372942 -1.350781 -3.1946576 -1.0719595 -0.6152722 -2.2688649 -0.23179284 1.7504281 0.90579414 -0.86708915 2.795243 2.3833718 0.030845083 2.5830717 0.89725935 0.5631141 -2.1050553 0.9914534 -0.7738408 -2.9100115 -1.3069456 -1.6815537 -1.8138126 2.3760564 2.119214 -1.5082954 0.7986746 -0.15483233 -0.44492126 0.30961946 -0.21316908 -1.3335228 2.6472058 -1.147603 -1.4837958 -1.8370572 1.4798896 -2.596968 0.47603828 0.8423585 3.5379915 0.01725936 0.47821963 1.3056594 2.0995831 0.18442917 -0.05300722 5.1182327 1.3169535 2.4384375 0.6993066 -1.5527481 -0.44766235 -0.95659417 -1.0123733 -0.95720154 0.9714912 -1.0909876 2.1318219 -2.7349362 -1.115212 0.066950046 1.2042878 -2.1726213 -2.3381155 0.9601227 -1.7779582 1.4562058 -0.21879959 -0.020834403 1.4045485 -0.55586404 -3.5448406 -1.1450814 -0.57776165 3.2171352 -1.7299508 1.8325838 1.7183313 3.3529966 2.085348 2.3537061 0.192884 -4.6412005 0.28832132 2.2451644 -3.008099 3.6012776 3.5752094 1.9526013 0.44456834 3.6688738 0.6496106 -3.210557 1.5297356 4.08698 1.3143038 0.3563712 -2.9198694 5.586804 2.5609608 -1.1373887 -0.22619942 2.7494292 4.147099 4.769102 -5.118015 1.0643977 2.2602394 -4.632027 1.5950363 2.3522482 2.0159252 -6.4906683 -1.0669162 0.004234284 -0.2990356 3.7667224 1.6307794 2.6761222 -2.1317542 -1.0565747 1.7800173 -2.4282863 -2.9800653 1.9523659 -4.6033063 3.8559618 0.30618212 -1.1835715 1.2782714 -1.6603848 0.616131 2.5931756 -2.3094923 0.55838025 -1.7156217 3.580113 1.7546844 -1.5181442 -3.6452136 2.1542375 -0.61911064 -1.1172848 -0.6598425 4.632102 -1.702985 -1.8560297 1.6965414 0.7198502 1.4624298 6.963014 3.9975338 -1.3598794 -1.4663103 -2.9568675 0.5852233 -0.44495136 -0.28249124 0.59849536 -1.5839577 1.5174793 -3.182374 2.3081894 0.96044075 -0.36959904 1.5953342 0.5779494 0.5583702 2.8902445 3.564867 0.9973264 2.4417534 0.9289387 1.5429777 1.1750286 1.4880812 -1.9957871 2.418284 0.80752796 -1.2016205 0.7334591 -2.456865 -1.6988196 0.25314975 -4.2010856 -0.86430025 0.13747765 -1.8298321 -0.5870079 0.07664977 -2.1385791 2.7386582 -0.41936296 -1.6031162 2.179073 0.30241704 1.3442134 1.0535882 0.56663626 1.6086041 1.449488 -1.7626066 -1.5190479 -1.2607946 2.6646378 -1.2258358 -0.05100681 0.8305304 -2.2620997 1.8890022 2.2801223 2.106062 0.61898047 1.1326534 -1.4327178 0.2585681 2.378366 -5.839322 0.48190176 -0.33554763 -0.81516695 -1.1615976 -0.1984504 0.6206957 -0.5647463 -0.0069351904 1.1575089 0.31753916 3.1770651 0.3853399 -0.7653951 0.9367738 -0.08968503 2.4418492 5.677657 -1.7636043 2.172332 0.049861938 -1.8720739 -1.6130626 -0.0048137307 -1.7122927 -2.8763568 1.8325156 4.3820157 -2.607074 -0.28473738 0.2762641 1.9943357 -1.3734682 4.0442986 1.1490102 1.7068335 -2.705987 -0.24568482 -2.287253 -0.6536984 -0.0013169684 1.9877262 1.0413516	L-histidinol(1+) is an ammonium ion that is the conjugate acid of L-histidinol arising from protonation of the primary amino function; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-histidinol.
2313	-0.87612027 6.4426813 -2.3676405 -3.8012137 1.7674217 -5.7431087 -8.561156 3.7926369 -5.477748 2.986095 5.294992 -5.5018992 0.08912939 6.644195 3.3183508 -3.0417495 3.519987 1.824116 -8.821125 4.3455715 -4.678695 0.50936735 -1.3136921 -6.6001105 -0.958476 -0.9120754 -0.77879184 7.003671 -3.3521123 -4.9070177 -2.586247 0.005355574 2.4948492 2.7221088 -1.0806195 4.657135 4.0814557 3.1632228 -0.54052 0.45374686 -4.331801 3.1205075 2.7018933 -2.579581 -4.582865 -1.8538078 7.7027726 -4.2548375 -0.78071624 1.2035489 5.8438315 1.1920485 3.1194954 3.038264 -2.6147838 -1.4830493 -2.5048022 -5.1029067 -5.712495 -1.0911007 -0.09181699 -1.2580031 -0.0874241 3.8217192 -1.398554 2.035249 -2.346341 -1.8864689 0.0009413529 3.6314275 -0.016525328 2.8923848 -2.634495 1.63767 -1.9057653 -0.21727028 -2.7359552 5.8287983 4.269076 6.8767323 2.2170103 -3.319649 1.8233559 1.005389 -3.5445426 -1.1470634 2.501012 -0.7385112 7.8955398 -2.1103396 -2.3288124 -6.4286766 0.95300454 0.73229504 1.1963024 2.0697646 -1.337106 -1.1813803 -5.5261774 0.8365343 -2.7589295 -2.2103353 -4.983434 -3.5261805 1.3792354 1.463478 1.089776 -3.9568098 0.56252617 3.1934981 -0.93678594 -4.4531407 -6.221786 -2.8727648 5.4754477 -4.6525326 3.5377994 3.0190396 0.29282984 5.4743123 1.4701202 -1.4193535 -6.4019403 -0.001971379 7.3126926 -6.4031205 5.0878987 6.3446455 1.5226307 1.1127568 6.5229397 -0.17593631 -7.365378 3.503567 6.906555 3.337189 -2.5321193 -5.0049067 2.0939627 3.932547 -2.8256094 0.18482351 0.49695057 4.4673257 10.1312895 -8.018933 -2.1209893 2.814098 -6.2242484 2.827544 10.046956 -5.134921 -10.094248 1.3839736 -1.9181838 0.24855876 3.3021605 1.8139366 3.6074176 -7.025705 -3.3697066 -0.78616023 -5.9809146 -3.0861912 3.7183528 -4.627688 11.6295595 3.61126 -2.6844547 -1.9236925 0.04015232 -2.7463791 7.86725 -0.6233596 4.221526 -3.774574 4.7224107 -0.45586294 -6.8620143 -0.97061414 8.963205 -0.70058316 -4.1577024 -0.75628746 5.540484 1.7369891 -5.6815515 3.8008723 -3.1844556 0.6602038 8.742113 -2.5835705 -0.6847783 -4.128798 -4.349178 -1.9184029 1.7276064 0.15139836 -0.6806588 -0.8906346 0.55387545 -8.159926 0.62502515 2.5717635 0.051835824 1.7070363 0.9699272 -1.3741208 6.495709 3.4582222 -1.0192076 6.886733 2.9850464 2.3330631 6.193344 1.5758985 -3.6980174 2.6248653 -0.46668714 -2.0421448 2.6747587 -8.217905 -6.8691797 -3.207437 -8.819415 0.9951952 6.4764853 -2.1437483 0.30214936 -2.733817 1.4192868 7.299715 1.2057385 -2.0901213 -2.6011035 1.0377858 -0.87124455 0.872764 0.586491 -0.40329444 1.0862865 -5.2556033 -4.1624994 0.24853337 -0.21735743 -2.895378 3.6560426 0.8247515 -4.772511 2.9392614 3.0853395 5.3795514 5.108263 -2.8687456 -5.615752 -0.4376346 3.6763031 -5.005011 0.08890614 -6.9482327 -0.22915787 -2.9470253 -5.990335 3.1643295 -5.1170664 -1.2190244 -3.2971528 0.2821541 0.34201458 3.6242464 1.8271184 -1.3438791 3.1485398 7.315875 11.84877 -3.4951112 0.8536041 2.5176613 -1.8061049 -0.8443889 -6.044911 -7.0826473 -5.1529098 4.9570193 3.5466752 -1.7037053 6.0784974 -1.8572708 4.367349 -1.4167248 3.7330477 1.1196853 7.1212893 -3.30691 2.8883858 -3.8718839 0.57417715 2.8064556 1.7768285 4.1462874	Bendazac is a monocarboxylic acid that is glycolic acid in which the hydrogen attached to the 2-hydroxy group is replaced by a 1-benzyl-1H-indazol-3-yl group. Although it has anti-inflammatory, antinecrotic, choleretic and antilipidaemic properties and has been used for the treatment of various inflammatory skin disorders, its principal effect is to inhibit the denaturation of proteins. Its lysine salt is used in the management of cataracts. It has a role as a radical scavenger and a non-steroidal anti-inflammatory drug. It is a member of indazoles and a monocarboxylic acid.
10468817	-1.4417417 4.7711835 -1.1806315 -5.647934 0.8678632 -8.721784 -3.3398283 3.5644565 -5.0313425 1.8778863 3.7777772 -6.593102 0.28790498 -1.0571293 -0.7164129 -4.005394 -0.3432443 -0.7885545 -8.231187 4.0116034 -5.9642153 -3.5414069 -1.7119567 -5.4844522 -0.8891146 0.8953376 1.5970026 3.301734 -2.90098 -6.16598 -0.9584289 -3.0799816 1.3487271 3.6992495 0.8227294 3.4372861 -0.33504963 3.0301137 1.4407365 6.24881 -3.9089034 1.5243682 0.08346242 -1.7132571 -8.0084305 -1.4029361 1.5726035 1.0030617 -3.1301823 4.4723854 5.0290875 2.4942935 0.18255067 3.108007 1.2283199 -0.68398684 1.3752381 -1.6553394 -2.6180446 -1.8214221 -0.3555214 -1.9291161 4.2046103 2.750218 -4.804672 4.9270635 2.4678466 1.933456 -1.0117502 2.5538626 0.7702744 5.0944805 -5.6388803 0.32027626 -3.00186 -0.5709511 -2.6276114 1.0123016 1.2234297 7.1911798 -3.9564555 -4.1033425 -1.8207912 3.6278872 2.5991638 -2.9073684 1.1984228 1.7965194 4.0742407 0.7491167 -1.2507825 -2.0258267 -1.8947601 3.561902 -1.014257 0.94662845 -0.097970694 -1.1641779 -6.3088703 0.46113187 1.2985599 0.6834354 -3.6964312 -4.0803328 1.1765286 -2.326373 -0.10536599 -1.4431074 -0.13418716 2.3703237 -2.9719121 -4.7345896 -5.5287123 0.18211046 2.9940438 -2.597159 4.915666 3.5316184 1.6663867 4.4880943 0.6908309 -1.0763249 -5.272276 -0.7407239 4.659143 -5.242634 6.168918 8.052705 0.7224461 -0.2674823 8.569656 1.2443835 -5.6312304 4.9909925 5.2476964 -0.37741697 -3.4869566 -2.66395 7.1553135 0.42625326 -0.99704903 -1.6527207 1.1201743 4.871766 10.138242 -7.6287045 -1.4938451 3.5942647 -5.7388563 1.1952208 6.0183434 -2.9968677 -6.7962513 1.4657394 -1.1968179 1.0153409 5.8469987 2.308391 4.1436806 -4.8097906 -5.737667 -0.498489 -2.4052963 -5.1262517 2.8421898 -5.538836 11.381732 3.0818393 -3.0701761 -1.398543 -2.6339784 2.1596563 4.5651035 0.48545784 1.599045 -3.8638692 9.559425 4.323813 -8.4324465 -8.423263 7.1009035 -2.0447185 -5.8751287 0.85438985 5.380387 3.0895412 -5.105048 1.1432521 2.4084435 2.980431 8.612967 3.2520883 1.8857665 -4.807731 -4.718801 0.74979705 3.1758695 2.606165 1.0858135 -1.9826078 -4.4447727 -6.5472083 0.8840716 3.0327585 -0.049516648 -1.1440295 4.12061 1.2448939 5.7071652 4.225066 1.2059095 3.6652431 1.1389945 0.41942805 3.9904554 2.01998 -6.117674 0.73700434 2.8829541 -0.8139114 0.78770375 -1.0868924 -5.179311 1.3056067 -8.935122 1.7276667 0.023416236 -0.35389113 -5.012738 2.3796172 0.5897622 5.6748514 -4.0402784 -2.4635592 0.51921636 2.5052214 2.2149258 -0.93355864 0.33779228 -0.3996894 2.218824 -0.35615268 -1.6094137 -0.17753282 0.28759557 -4.706657 0.43535173 -0.70635176 -4.409776 2.3395205 5.083715 4.544414 -0.8857074 2.0346785 -3.6559403 2.1745296 6.2905474 -4.386282 2.0237355 -3.0007496 -0.0075142235 -5.2742066 -2.2399378 0.76462007 -0.5044269 -0.20650363 1.8030024 3.3469543 4.1904097 -0.36950505 -1.9267647 0.23941652 3.0022101 5.8881426 7.5085397 -2.930294 0.10286614 2.0660648 -2.194728 -1.5994337 -5.5874586 -3.824043 -1.9514489 3.816408 5.2587414 -1.6274142 3.6489928 0.76363015 3.2686574 -2.881006 7.552489 -1.3023026 4.1853433 -3.1089773 -0.44633996 -5.215574 1.8959805 0.8391093 2.5999768 4.269153	Phe-Asn is a dipeptide composed of L-phenylalanine and L-asparagine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-asparagine.
12449	1.6984076 9.298225 -5.6526036 -2.838449 3.699015 -10.755749 -12.798842 4.919483 -11.689562 13.033554 13.265256 -10.711911 0.99110276 9.365718 10.514959 -9.002092 1.4228202 0.4185953 -14.558667 6.0146937 -10.60074 -5.9605074 -0.5982331 -6.489655 2.6443305 0.33381566 -4.101114 8.289318 -2.8472915 -13.139596 -2.8886392 -3.8097262 -2.0109096 7.0003858 1.8826592 6.5359225 0.22747377 9.697916 0.8128254 -1.4223319 -3.7453063 0.6332259 3.841849 -7.2510605 -2.417427 -0.88621306 10.721484 -7.2952375 -5.2082872 7.572323 13.131325 0.07881313 11.353619 7.6635876 -0.9028145 -0.4461793 -3.9989069 -8.265506 -8.277049 -0.6325656 7.9474697 -5.4082413 -0.9642871 2.0372167 -0.6576679 4.747427 2.0063272 -1.4286517 -2.4814937 3.5427547 -0.5785819 -3.7473054 -6.2914033 2.6038706 -2.855458 -4.735594 -3.027794 7.2830567 11.04751 6.9542165 6.279413 -4.6406984 -0.5308182 3.2385387 -0.07697922 -4.0086393 3.3092165 -1.1752791 10.99372 -0.5592435 2.1541607 -3.7412229 -1.4114565 -1.0366552 2.4670353 3.7348814 3.5264997 -1.397897 -5.5143805 0.505257 -9.2388115 -4.7284946 -7.341915 -0.41952437 2.0309503 2.5534546 1.4313016 -7.6213584 1.8586634 4.923808 -12.402972 -3.631016 -8.97846 -3.9939413 6.5573263 1.0369319 4.867291 5.4896703 -1.3240441 10.8852415 9.153531 -4.4719176 -6.1419787 -4.3481817 14.1042185 -11.049377 9.19546 7.6443906 1.9771839 7.6347322 12.34623 -2.3222933 -10.627201 5.4252377 4.9179187 6.399469 1.5182062 -7.6850843 1.4502118 5.71562 -6.674606 0.7547544 -0.7119983 1.1780947 14.089744 -6.749186 -1.7942728 1.9629226 -6.5184183 2.3271248 11.409454 -13.577103 -14.282074 1.9522105 -4.9352155 -3.6946094 4.885966 -0.6236882 4.7785482 -6.05863 -1.2070225 -0.9706029 -9.401763 -1.5780813 12.323188 -2.032872 12.102719 7.6593456 -10.816927 -2.2913642 6.4410496 4.1219645 8.101709 2.6720862 5.534488 -4.4720907 12.163832 4.7206783 -10.704541 -1.7556771 9.124442 8.406568 -9.847956 -4.6590753 5.65573 2.385041 -14.202012 9.952343 -1.315367 1.8473457 8.394353 2.0691214 -1.2924585 1.4179695 -6.4249954 -6.2356334 9.361762 4.44807 -0.2518439 2.0854998 -1.8114688 -19.648012 1.9608672 5.780665 1.1500083 3.2242305 2.5322576 -3.0103402 6.1269627 6.96989 -8.771187 14.259261 7.04011 -0.3390358 8.922894 0.50418854 -3.859466 1.6085973 -2.3107965 -7.8917212 0.6146688 -11.424871 -10.998352 -2.633141 -9.566569 -0.5511192 9.69653 -2.9287813 7.533969 -4.1317124 5.698475 15.383515 4.3917274 -6.0022683 -0.16358238 3.6242197 -0.79896927 -0.5145328 0.2833233 -5.771167 -0.1707826 -4.070022 -2.767125 2.9231234 -7.72948 -3.8926508 10.755464 -1.1055791 -9.714128 3.6909642 2.4473846 9.954044 8.523937 0.076394096 -4.6221066 -1.6446124 6.195061 -1.9128689 -0.8373393 -11.74183 1.7654338 -2.2773242 -8.320812 3.4360788 -5.937294 -2.1664822 -2.1466577 -0.6437268 3.5976536 10.4546 2.9399965 -4.6020293 2.9335077 10.295089 14.555046 -7.8577332 4.39612 7.92491 7.789761 -3.1063046 -10.395975 -8.786452 -3.6346781 13.794327 11.611742 -2.3171732 9.418703 -3.4440644 6.5400357 2.5889137 4.241422 4.7529855 10.307033 -4.39869 4.9411516 -6.492783 5.2375755 3.153591 2.0982757 7.931451	Brilliant green is an organic hydrogensulfate salt having 4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium as the counterion. It has a role as a fluorochrome, a histological dye, an antiseptic drug, an antibacterial agent, a poison and an environmental contaminant. It contains a brilliant green cation.
46878580	-0.029117744 5.967595 4.4783597 -15.161615 1.2583023 -17.472588 -1.8050559 8.53689 -7.2671366 5.680504 9.331689 -11.552234 2.0763283 -12.058365 -4.766497 -12.213697 -5.123417 -0.7189938 -10.71401 5.871142 -15.17877 -12.1591625 -11.260131 -15.737157 -2.5077467 10.484149 11.437334 6.196677 -7.2328 -14.107981 -3.8068628 -12.018458 -0.004007101 13.545837 6.0135994 6.61562 -4.362898 11.031075 4.6073327 18.947607 -6.558652 -8.181954 -0.71939015 2.0043876 -17.37381 1.5328227 -0.18012005 4.56201 -8.802505 11.149771 13.234195 3.5247228 5.58974 9.724953 9.944355 -2.653992 9.562934 0.05407946 -2.947794 -3.5365276 0.08686715 -5.6426916 8.546587 5.3339567 -9.666731 7.2730746 7.6067142 2.5954852 0.5008029 1.8761126 4.4641123 9.660459 -12.29904 -0.6538275 -9.5528145 -0.7923724 -8.92942 -4.5432096 -1.1460893 11.19665 -13.950001 -10.441745 -7.35357 9.010835 9.77006 -6.4529014 -0.31036246 11.188161 2.5677354 4.534459 -2.419103 5.9730277 -2.5424185 9.333102 -5.9973097 0.17609529 2.7642798 -4.3785725 -6.9926777 2.7711427 5.3416524 6.254057 -8.219418 -5.955665 -2.0255947 -5.4992104 -2.3688898 -2.9784036 -1.6244351 11.063111 -9.674856 -6.7484097 -9.753696 4.659317 4.4375725 -3.2831578 4.180772 3.733876 5.1121483 9.350417 8.877444 -3.0987906 -8.047652 -3.173813 4.561229 -12.52317 17.750708 15.737189 -0.27163276 4.5584455 17.709406 0.29750994 -8.290394 12.100095 8.495132 -3.4297426 -2.7762694 -1.186435 22.061043 0.41100946 -0.697057 -5.5996137 7.2187605 15.57663 16.239885 -13.976926 -0.050276935 11.361269 -10.067848 1.1011322 3.666533 2.8044286 -7.664446 0.28885764 -0.1440452 -1.2827511 12.304632 7.568736 11.554877 -5.2658696 -19.369617 2.6724324 -4.534169 -12.739377 5.3774643 -15.900633 15.542355 7.455685 -12.728724 3.893601 -5.8470373 7.2691846 2.6986096 -0.1544762 2.4526997 -7.242789 19.12135 13.082299 -12.745832 -21.461712 13.391895 -0.54497385 -8.192417 6.036436 8.033153 4.7806697 -7.9725294 0.8400172 8.070101 11.472455 14.877802 15.916735 0.9586421 -7.5229125 -12.850537 3.0080569 3.805034 7.252756 5.8167553 -3.0502467 -13.261436 -6.3304663 3.784093 10.241526 -4.174803 -5.1260962 8.214296 6.417087 7.2334824 7.93432 -0.5852939 1.0715076 0.6289782 -3.7138772 6.851746 5.4632635 -15.05748 -3.2684987 6.0116634 3.2795606 2.8535256 10.434388 -8.365516 5.676098 -17.822556 1.5672864 -3.4545996 1.3120353 -13.9367285 9.668538 -2.5234578 5.117507 -15.6075735 -8.1247835 7.679554 5.0452576 12.480259 -2.4013658 0.47456515 2.9018643 11.016003 3.1314297 -3.0749123 -4.8484707 3.0760956 -8.690302 0.526354 0.20660931 -9.627731 7.402137 16.02528 4.727594 -1.9457493 7.734845 -5.449072 2.1694882 14.951874 -11.039716 4.9289103 -5.363889 5.4509296 -12.894059 -0.34694874 -1.3778069 5.873499 3.1661878 8.70206 8.776909 17.948805 -6.207444 -6.784335 2.9725313 10.989364 11.735165 13.394119 -2.4195218 -0.20061462 0.24806188 -5.7099257 -4.65825 -7.665124 -0.0035199784 -3.673765 -0.32774282 12.94748 1.2814862 0.06477155 2.6386957 8.877076 -4.8753653 23.975643 -0.41202268 7.7828298 -4.919895 -1.1693327 -12.265578 3.5250053 1.8009925 12.167038 5.281331	Glutathione amide disulfide dizwitterion is dizwitterionic form of glutathione amide disulfide having both carboxy groups in anionic form and both amino groups protonated; major species at pH 7.3. It is an amino acid zwitterion and an organic disulfide. It is a tautomer of a glutathione amide disulfide.
91826523	14.177898 23.267157 3.9551713 -9.168284 2.146342 -28.660448 -10.559316 13.982391 7.802126 22.36739 22.468327 -16.327976 -2.4098177 17.74471 9.49841 -9.084535 15.542788 -3.9808457 -36.64809 17.45331 -26.155298 -25.802225 -27.819164 -15.92166 -25.354832 8.780648 5.32305 31.120052 -8.434742 -19.80811 -0.76927143 1.3062185 1.5085125 18.90763 28.57545 6.8073173 2.9642565 21.024197 -4.9636135 4.3591557 -18.286177 3.299906 8.577943 -7.395434 -15.20942 -1.8483824 12.187304 -4.171894 -7.1914997 11.449148 27.762915 -7.0303493 19.314472 8.337232 21.337156 2.120498 3.1075473 4.15988 -10.7950535 -11.300318 13.771896 -17.003075 4.1740613 21.269182 -8.232123 -3.0623558 9.348852 5.1252885 7.470341 -1.229165 -2.902569 10.724391 -23.791225 5.422257 2.6469376 -3.9386976 -21.098892 14.237674 9.5378475 8.034243 -11.353179 -12.861134 -2.4647272 13.785208 5.7390766 -9.327499 16.452473 3.2488217 24.935722 -12.463837 -0.18607996 -2.8499336 3.2293956 6.845272 -10.372805 4.8614335 13.511679 -2.0173876 0.9074201 0.7614061 10.160657 -1.8827057 -18.41743 -1.0440933 3.6673074 0.08676797 -7.061516 -10.430101 2.3936388 27.553135 -25.703594 -2.0722122 -6.046591 -1.8054965 20.931671 -6.201804 -3.4004538 -0.94614553 18.779125 19.242254 21.447832 -0.813 -24.652311 -2.9509277 19.275091 -31.993364 36.34392 18.466621 -7.028648 28.355354 14.882995 2.5555801 -25.824924 20.24127 31.336847 4.97381 12.710429 3.015449 32.588318 22.618567 -5.5826283 -5.620407 4.9343166 21.26608 25.460691 -27.121927 -8.656051 29.57677 -26.03342 3.761073 10.338611 -0.7685379 -26.40601 3.2771947 0.9471984 1.9369274 22.559467 23.855742 27.047512 -14.20503 -20.42075 4.7429886 -25.883087 -14.16555 -2.8929334 -14.370894 32.38938 12.731894 -22.468418 -4.3283024 5.662844 14.9622 12.109686 -5.274338 -0.97824836 -9.401518 21.349335 18.258152 1.0721887 -0.91457456 -1.0787017 5.8833723 -14.333044 -4.5802274 16.444498 -0.58548397 -5.173112 -4.031601 5.0978103 1.4027338 21.178518 18.31999 8.553083 -8.84172 -5.545653 7.0354095 9.700915 -4.64413 -1.1732978 2.0539289 -4.083226 -11.500933 17.206648 23.85662 7.2464204 10.399569 5.7159834 -4.1659484 14.496419 18.436266 2.343983 1.8503624 -5.1782494 -1.8690374 2.1250918 14.226249 -1.8430392 2.502492 10.812422 0.7269741 3.8994114 -13.136261 -12.401218 6.746257 -12.951062 -16.986021 -6.566234 0.35123128 1.4490995 3.2022762 -3.1250598 11.143235 0.40153018 -8.278078 4.031472 5.4071403 20.20871 -4.50635 -1.984927 -13.281064 2.5623972 -1.599578 -5.3950934 -5.9250584 6.5715938 -1.5792159 2.5838695 -0.3495745 -4.609833 -6.4092884 15.252931 9.33062 4.162535 2.4248137 -2.2247205 15.7472925 10.578769 -22.796799 -2.897749 -2.5941155 -8.17846 -6.5175214 -7.9555883 -4.4380507 -0.56646 -8.039676 7.5149994 2.710868 14.21244 -7.034273 -2.9633553 6.263326 10.384746 6.5466285 27.976345 1.4613092 -2.4506664 -15.18219 -1.8052045 -2.7307918 -7.1046953 -8.486701 -8.500318 1.3572084 12.629852 -16.882345 -11.914169 -8.595692 16.997398 -0.45537555 18.484835 -1.0002174 24.785965 -4.5519347 0.21580413 -25.65772 -1.7332456 6.521927 7.652022 11.921527	3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA.
71415	2.0113263 7.905441 -2.1074393 -1.365915 -4.9225225 -9.276926 -5.957221 -1.0893819 4.559919 11.375637 8.256418 -6.3286896 -4.557781 11.602273 3.8151913 1.2104626 13.912073 -3.4653726 -15.998288 7.200131 -7.0146523 -16.222088 -7.2789054 2.3336596 -7.8123097 1.8570946 0.24379057 11.311175 1.6454152 -8.83007 -1.4327102 -0.4179893 -0.30757195 8.742009 8.494535 1.7039448 -0.5417352 8.575801 -6.5088997 -1.3561327 -6.23618 4.7996593 11.373946 -7.2707653 -2.5831993 -2.3632715 1.0324311 -1.7070549 -3.0171096 5.056273 8.296293 -5.257331 8.114106 -1.296777 3.600432 9.350857 -1.6312577 4.4992323 -3.5463524 -2.489522 11.3644495 -4.8753223 -3.6372817 9.989807 -4.59085 -3.9564903 5.2499614 7.357338 0.9059189 -2.3475704 -6.638724 3.27349 -9.820685 2.603805 4.232707 -5.700019 -0.6206333 7.339667 4.7655115 4.507943 -1.0841969 -3.211767 -1.6200733 7.105135 2.5846422 -8.588307 7.4359064 -1.918772 11.599916 -2.7797773 2.9869833 -2.074645 -1.5764037 0.5484847 -3.4997854 7.075652 3.3313444 2.0711129 -6.3452744 -3.9431663 2.1210055 -8.063849 -8.049808 -1.3069041 7.6112947 5.113398 -4.9578543 -6.3965397 -5.383594 10.69571 -12.11415 2.5359921 6.1000857 -1.6928773 9.46182 -5.0063977 -1.6484832 -1.0576664 4.5732884 5.4993167 4.6900854 0.7843094 -8.092371 -2.1966486 8.333169 -11.074798 9.651347 6.3577156 -4.9436436 10.242473 3.8652415 3.1772583 -11.518284 3.6770113 13.174277 6.242087 5.4244504 1.558326 8.928002 8.127885 -5.151445 1.2425306 0.44322297 4.0728245 5.405227 -8.144258 -8.856015 3.8632789 -5.258719 -0.587788 -0.502942 -4.526979 -8.556689 2.1914952 1.3911755 -0.60235643 10.333134 5.7519584 4.768114 -3.310236 -3.8954198 0.9627545 -6.264334 -2.5145109 -8.77877 -2.5066533 14.204316 1.3856395 -13.7691145 -4.050049 1.9241973 6.176157 4.7383347 0.31795865 0.8683065 -6.273898 6.011043 7.798523 -2.4464316 4.027221 -2.7681801 5.4566 -10.383228 -1.389232 5.6104493 0.3494893 -10.387522 5.45963 4.097377 2.088823 9.986807 6.0031953 3.274482 -6.293522 4.5752983 0.35701987 11.429352 0.42685807 -0.29040357 4.696767 1.8153821 -0.92390347 3.2613542 7.3800187 4.695728 5.0707483 4.224159 -1.7366716 5.6199617 7.7480707 -0.217246 4.3859506 -4.372187 -6.4829926 5.153563 1.3235209 -3.1905162 2.0497928 -1.5971949 -0.15818082 3.1738582 -8.431527 -3.2318728 -0.6561477 -2.3102002 -8.537569 -1.3778434 2.8245988 4.208865 3.1861491 3.5298839 7.070511 3.606247 -4.629463 -0.15974465 4.6015744 2.269304 -0.15595283 -3.8296607 -11.877594 -4.0978518 1.6926602 -6.861089 5.9488764 -5.276688 -6.139222 0.53332126 4.8602915 -4.8365774 -8.041729 3.4501219 2.3539503 -3.442371 3.1885889 -0.2218602 6.2863984 4.500315 -2.139436 3.0575814 2.0782208 -7.8950415 -0.7350507 -4.2908874 2.817212 -3.9319124 -6.470303 2.7521956 -3.4214072 1.9333127 -5.8239164 2.325413 0.8222855 -4.658006 6.503379 12.643782 -0.49500394 -1.7847121 1.2139354 -1.0043554 -4.8651233 -9.435388 -3.0501277 -0.8659716 4.7592993 2.2885933 -6.1248555 -11.288093 0.8469074 7.912632 4.899212 2.4860373 -3.1651413 16.049238 2.2902024 -3.9901721 -12.017818 5.341762 -0.26062346 4.281934 7.4794264	Diflorasone is the 16beta-analogue of flumethasone. It is used as the 17,21-diacetate as a topical anti-inflammatory and antipruritic in the treatment of various skin disorders. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, a fluorinated steroid, a glucocorticoid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
440065	-0.37878272 1.9172662 0.051092785 -2.1579 -1.1880224 -2.921962 0.04676959 2.4167862 -1.2424111 1.7173138 0.6393585 -1.7730585 1.3480036 -3.3575227 -0.58970547 -2.5564287 1.3640977 -0.22055393 -3.6560853 2.163445 -1.7477921 -4.826454 -1.8624619 -4.0426006 -1.1879439 1.2611941 2.786115 1.9258811 -2.1680112 -4.9609604 -1.2221521 -2.603823 1.0895369 4.336035 1.0927159 3.2700596 -0.11801607 3.9893186 1.268596 4.757663 -1.7632767 1.1836827 0.23242882 -0.38201892 -3.3692513 0.8551158 0.10397802 0.99445075 -2.1983135 2.598802 3.4441547 0.5176959 1.6925312 2.695526 2.6364071 0.51305413 1.1070634 0.2165784 0.33142257 -0.943896 0.9634682 -1.7245026 2.1417599 2.048102 -2.6480966 1.7842184 2.0193765 0.52778447 1.3808116 1.1084923 1.7044218 3.134466 -4.108359 0.3458577 -1.9138168 -1.9748445 -2.939842 -0.9700701 0.97496706 2.5940108 -2.8020682 -3.3751543 -1.3841369 2.7270977 2.1237354 -2.3412082 -1.0143019 1.6678967 1.566627 0.4450675 -0.7826153 1.7874837 0.6663879 4.4244084 -0.28421578 0.67940295 2.2251887 -1.6384695 -1.5650134 -0.6494992 1.4700488 -0.22647306 -2.5810196 -1.9850885 -1.4164771 -0.6701733 -1.9832551 -1.672975 0.114909366 2.9995875 -1.0733387 -0.8307436 -3.6085477 0.21211341 0.23240247 -0.5191124 1.5706384 2.7038157 -0.16513759 2.5119867 0.7033475 -0.4180354 -0.9397331 -1.5740162 0.6598446 -1.9642092 4.4467945 3.0059197 -0.31321752 2.586983 2.8918972 0.08183762 -3.4954033 3.2214906 2.2230718 -0.36079067 -0.7677599 -0.1730052 7.277343 1.3438381 -0.2954924 -0.33572918 -0.5284291 3.0578742 3.8185244 -5.9921813 -1.6060472 2.7929313 -1.8321316 1.2477025 0.16846874 -0.51404184 -3.3334248 0.6925497 0.7967454 0.0055065826 4.5842586 2.0171688 4.3559875 -1.5736105 -6.278268 0.7024584 -1.7114849 -2.1547859 1.3397175 -2.6651177 4.482909 3.6879354 -4.162821 0.05531124 0.28208345 1.7606906 2.1488416 0.7335548 -0.093951754 -0.8165808 4.7990565 4.1381106 -3.018723 -3.8287861 2.4564824 -1.4519931 -2.9517214 2.1032343 2.0724578 0.89151824 -3.2415886 1.1152039 -0.15492114 1.4678364 3.4912372 3.0378187 1.2299573 -1.1109678 -1.2950884 0.17215486 2.5576384 1.9671634 1.1009976 -0.93679005 -3.8260565 -0.94213516 1.5322671 3.5796628 -2.2089832 -1.9944843 2.0448117 1.803283 1.9993546 2.5361829 0.63801754 1.131506 1.2739636 -1.2973467 3.445746 0.031483866 -4.193419 -1.5400919 2.8486664 0.20126317 0.26241118 3.019735 -3.3525524 2.0463111 -4.52673 1.037483 0.42351273 3.0959105 -2.1332397 1.3795846 -0.07588862 1.6687343 -4.030368 -2.175229 1.1050291 1.4417942 1.677107 -0.9316251 -1.5282755 -0.74332094 1.060245 1.6073684 0.16785605 -0.7799213 0.49060026 -3.2274723 0.103498176 -0.1371249 -2.0892682 0.8364294 3.473619 1.0146985 -0.4945781 0.7244917 -1.3322202 -0.46197602 3.2597535 -1.5904305 -0.006042378 -2.0581515 0.6206022 -4.1276126 -1.0008569 -1.4576045 -0.25325346 0.6532495 1.3512484 0.20538689 2.6017766 -2.341812 -1.2502177 0.9587363 2.972224 2.8058631 1.8104646 -0.3785692 -1.3856474 -0.5122313 -0.9798857 -0.027548403 -3.1545725 1.1271445 1.2173935 -0.87933403 2.2417753 -0.7143732 0.8667935 0.89979285 2.0114145 -0.10843575 5.807389 -1.0810224 2.170199 -0.97068053 -0.40791917 -3.2074196 1.1423085 0.34567803 3.303475 2.318129	N-methyl-2-oxoglutaramic acid is a 2-oxo monocarboxylic acid. It derives from a 2-oxoglutaramic acid. It is a conjugate acid of a N-methyl-2-oxoglutaramate.
11192	0.5333026 0.6699976 0.25816375 -2.1465726 -2.9615834 -3.1826417 0.2978848 0.9855074 -0.040171616 1.7963364 2.41111 -0.79102206 -0.009167545 -1.3535428 -0.36323896 -2.6695263 -0.60346836 -1.1420763 -1.7044871 0.54645425 -1.7300107 -3.06468 -2.2646337 -1.9186093 -1.0349858 -0.546536 1.6272466 2.0403738 -0.505225 -2.769327 -1.3582128 -2.5699801 0.19034007 1.4760231 1.5943854 1.4022737 -0.24239007 1.5638082 0.8870204 3.0128436 -0.75139797 1.2247187 0.56003463 -0.3892191 -0.79916084 1.441756 0.583791 0.08357617 -1.2596891 1.0314873 3.6474507 -0.9203022 1.6990697 3.0673852 2.6316352 0.19662169 0.9733328 -0.95782334 -1.078316 -0.28941447 1.571015 -0.300959 0.2788959 0.90242994 -2.4508839 1.7667466 2.2917285 -0.19204968 0.7225962 -0.45771927 1.9480312 1.1642315 -3.9599469 -1.3073003 -1.9477792 -1.4034909 -2.7088501 -1.1879985 0.61865145 0.1948272 -1.6215937 -2.5584524 -1.9535555 0.5959267 1.3200132 -1.2469732 -0.69202375 1.4787381 -0.29891023 1.286399 -0.8927692 1.0524288 -0.8420907 2.0046568 -1.7590574 1.1132218 2.5761425 -0.7346132 -0.70940024 -1.5663679 1.8070998 -1.520875 -1.5884675 -1.3284992 -2.1255395 -0.47861525 -1.2744704 -1.5723 0.4115476 1.2100503 -1.0045692 -0.3922764 -1.6576555 0.020219117 1.5380957 -0.48074508 1.1131848 0.4273919 0.9428692 1.4867587 1.9531385 -1.109756 0.18491298 -0.7449739 0.1750342 -1.8923303 3.138346 2.4980462 0.3779558 1.0607295 1.5602354 0.57994956 -3.6964183 1.9886535 1.526027 1.0512137 1.0010067 -0.080765545 5.2295165 1.701885 -0.5339714 -0.80748516 -1.393434 1.9443529 2.9747584 -4.0747924 -0.26635697 1.9179738 0.06764503 0.262655 -0.9462784 0.27344418 -2.918702 -0.6637287 1.9860575 -0.8754843 2.3259387 0.50446755 2.06803 -0.22096194 -3.9249654 0.7951863 -0.7729498 -2.0813832 0.053872928 -3.1082525 2.3184967 2.3826778 -3.7577548 0.93501514 1.3012841 2.3467548 0.81732583 1.398114 -0.13378912 -1.2602234 2.6816626 3.9982548 0.83096975 -2.2269037 1.3712907 0.18082613 -2.474289 1.135265 -0.8533162 -0.626436 -2.7099636 1.7747028 0.5352768 0.57667065 2.7048888 3.0660176 1.1193389 0.15339732 -1.8264184 0.21159358 2.1886175 0.6685583 0.14249212 -0.3621905 -2.7107491 -0.5716958 0.7702051 3.7351685 -1.1382647 -0.3479605 2.1103332 0.7285548 1.5291611 2.0423877 -1.0512767 -0.34247833 -0.26785246 -0.51366705 2.282735 -0.16418344 -1.8188776 -1.3665669 0.8505223 1.283547 0.4749025 1.479434 -2.6300752 1.5899228 -2.42106 -0.0001628492 0.8451421 0.8902583 -1.670189 0.40399843 0.3546331 1.8896364 -1.9118726 -0.71215737 1.4880149 0.47213835 0.8721871 -1.5049273 -1.3086606 -0.4573048 2.3740108 0.92782795 -0.761012 -0.96092606 0.7085498 -1.3043327 0.9988455 2.0199027 -1.4025884 -0.3519343 1.9179665 0.66464925 -0.44314668 1.0100046 -0.745711 -0.050669853 1.0473088 -0.97865874 0.938753 -1.060195 0.98596174 -1.8797748 0.04592321 -0.54583263 -1.0718637 1.3155949 -0.18765831 1.1763457 2.4277053 -1.1504874 -0.08824305 0.22990012 3.2650077 4.0808063 1.329998 -0.77629346 1.3642454 0.07581259 -0.7502963 0.38360846 -2.4399598 0.57442313 -0.78481114 -0.96258676 1.5925165 -1.4503746 0.7978136 -0.067552954 0.86056805 0.46048996 5.5018964 0.021545742 2.0063586 -1.827699 -0.740109 -3.50654 -1.0435914 0.073987424 3.086752 0.61386234	Zinc acetate is an acetate salt in which the cationic component is zinc(2+). It has a role as an astringent. It is a zinc molecular entity and an acetate salt.
53322944	2.8195155 15.21889 3.0996685 -2.7063892 0.9649881 -18.092688 -0.13301854 4.670144 5.3000445 4.6985164 6.5300307 -6.9026413 -3.634707 5.2801986 1.0441024 -2.2950363 6.219209 -0.9215385 -21.520193 9.948652 -9.026367 -11.268402 -6.468899 -6.5900803 -9.782322 2.289328 1.1655334 8.994629 -3.062124 -7.753566 -0.0032415763 -2.1370234 -0.23675877 9.237025 15.558475 2.8239536 -0.7283546 11.318694 0.8206184 2.0466213 -9.753727 1.4531316 -4.4412317 -7.0294247 -11.33591 1.0307453 1.1414742 4.563255 -1.7130711 12.176567 12.281123 0.37192866 8.173239 4.249713 13.532669 -2.9696276 -0.71850395 2.6971111 -7.4607854 -5.4157815 3.0271351 -10.658888 5.6127157 13.698441 -3.3740683 2.5535543 3.540731 0.6745971 5.7508345 -1.8497205 0.7311692 5.783492 -13.7596445 6.3248086 -0.5397017 -1.2040265 -14.108375 10.675817 1.4783957 4.54966 -6.036974 -6.61565 -3.416423 4.155343 1.419604 -1.0072193 9.96253 5.422471 12.324628 -6.2858367 -0.016405284 -0.22580019 2.9774737 1.6101993 -2.7050006 -0.13740161 12.618972 -1.447491 6.6653805 -1.1113812 10.178613 3.4741597 -11.53365 -2.9447353 -1.395038 0.23941368 1.2112372 -0.9471654 2.2168422 9.328325 -8.55774 -0.08183429 -3.9508939 -0.5161886 8.389677 -2.3604622 -3.9682372 3.831614 9.398674 5.8843236 11.220936 1.5191588 -14.25567 -2.354391 5.3545938 -16.81994 16.2197 12.850231 -5.2078047 11.9362135 7.0080295 2.5930023 -11.49289 12.916357 20.217337 1.7177557 7.13169 -0.08712603 17.662487 11.290066 -5.019777 -0.3404962 -1.0770093 4.5293717 19.724712 -13.402229 -5.011201 16.062084 -12.5112915 4.246743 10.028025 3.794843 -14.506703 1.5348815 -2.2485423 5.8955464 17.338905 13.699808 20.23467 -6.887209 -16.63004 2.573607 -11.91388 -3.596446 5.7704964 -5.301928 23.454378 6.9331284 -12.929303 2.3033047 10.704923 14.035535 5.1927757 0.13201246 -2.8506312 -0.60780954 16.765396 9.786386 -3.2234592 -4.280149 -4.382948 0.67632985 -9.03513 1.4368767 6.3773713 -0.080203235 3.0692294 -3.026093 2.7205348 0.6657783 5.8908577 13.116233 5.124831 0.08053491 -0.17369375 4.0522614 5.8570485 3.5733166 -2.5703728 0.54304564 -5.973271 -2.843107 7.7863855 10.802144 5.5723457 2.2628627 -0.059774444 2.3332288 3.7866156 11.401977 -0.008111805 -1.1854223 -2.6445332 -3.2282248 -2.6078527 5.1844664 -4.6659107 0.9895501 12.517519 -3.1983685 -5.65224 -0.32277408 -4.190784 9.908591 -10.581033 -6.429118 -7.7894187 3.6115925 -0.71262866 1.0745647 4.2910094 5.602908 -3.2367938 -2.931933 -0.6377642 1.2421849 15.15873 -2.8471792 -9.484873 -4.1092415 -1.1245525 1.2193887 1.0835311 -2.475931 9.222977 -1.3891886 -1.4694829 -4.2512183 -0.64822865 0.33151102 5.5745797 1.2367932 -3.54316 1.9629189 5.39906 4.850962 2.112282 -12.932575 -4.6357527 2.664663 -1.7001939 -5.661599 1.0646368 -3.197217 7.7708435 -1.9595599 4.183587 -0.7858629 7.0128174 -4.958399 -0.9886643 1.7445501 4.826104 -3.42851 13.081868 14.692873 -4.210518 -11.875196 5.8686876 2.9996734 2.6467168 -4.3812656 -3.8916323 -0.5257169 9.689061 -4.7620564 1.1864363 -8.628051 6.8929057 0.47955525 7.0491457 -4.937042 14.237164 -4.3638883 3.8012896 -12.492587 -3.1492698 -0.29710853 7.4332376 6.2661467	1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as butanoyl. It is a 1-phosphatidyl-1D-myo-inositol 5-phosphate and a butyrate ester. It derives from a butyric acid. It is a conjugate acid of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-).
139319	1.8847358 6.9857726 -3.9356303 1.7996986 -1.1797428 -6.862539 -4.8206534 0.9783988 3.2330678 2.3369396 4.28615 -3.2094862 -2.8593802 6.870946 1.7942579 -4.1130967 1.3994265 1.1290525 -7.541799 3.9828498 -2.208813 -3.8811865 -10.815617 -1.8123722 -3.7475932 2.9484189 -1.3107097 1.7315279 2.3610575 -2.4427297 3.1277246 -3.057363 3.5754795 7.3061657 8.449546 -0.6581274 0.6432853 2.7649183 0.41575658 -4.80535 -5.5483623 0.6200896 2.5011208 1.9486318 -4.6684265 0.3234157 3.582577 -0.4628649 -4.8718243 1.9788126 6.915416 -3.4028184 4.718563 5.6988435 3.682774 0.8841945 -3.3864787 2.2187104 -4.3369718 -0.1864976 3.937901 -4.7312827 0.17822427 7.588485 -3.617638 -1.7275877 3.9427128 3.6077492 0.16586319 -3.2847679 2.925137 -1.0115126 -1.3389307 -1.309375 0.61256385 0.43069464 -4.275546 1.1217612 2.6376162 -0.26281333 -2.5759733 -5.5607376 1.6797599 3.5364861 -3.1126487 -2.9570854 3.29146 -0.55253464 1.4697238 -0.9413218 1.1963363 -1.1459346 1.0713401 -1.6597065 -6.3824186 -1.6727859 3.8846939 -3.6535792 0.0627833 -1.963638 5.6486654 0.7553501 -8.575069 -1.7549429 5.9897685 3.0721567 1.4769068 3.5122833 0.8486409 -0.09859896 -1.9488283 0.9906632 2.3834527 -1.77142 7.8785205 -3.7891042 -3.0141835 -0.31160593 8.057367 5.790492 3.3599746 1.6176915 -5.732706 -1.3509039 3.8205082 -6.201066 6.150917 3.3035617 -3.6574175 2.7542596 -3.6312478 3.9339416 -5.0418887 2.3705926 10.765377 0.4316813 7.572377 0.8988234 7.449008 5.465065 5.448702 -2.7375906 6.04571 4.7024264 3.3395653 2.143584 -1.4019604 8.067672 -6.794959 -3.4683292 1.4480429 1.5541652 -3.5507946 -0.99040747 3.3128083 0.0014459491 5.864382 2.4442816 1.8218642 -1.6820438 -5.6981025 -0.80955714 -3.217337 1.481078 4.185452 -3.7711966 9.718702 2.5802643 -5.941664 -2.5852714 1.1898005 1.4079541 3.4233992 -3.666826 -2.1850212 0.27923423 5.219146 1.7969167 1.0187857 3.6761403 -5.033197 -0.050783083 -4.4903316 0.43198603 -0.11869073 0.8173047 2.4320393 -4.326586 5.200191 -2.3258836 3.884835 -1.0133355 -2.4124503 3.0471504 -3.0460303 2.8965192 1.9087306 -1.2337598 2.8746197 -0.06010541 -0.26917014 1.8726008 0.07060499 7.312065 3.5506508 -1.3922169 3.356627 -1.5084025 2.0685196 1.5100176 2.0695908 -0.7004972 -0.90539926 -2.9383588 0.6728338 2.037727 0.15768942 1.515013 1.5525991 -2.6780238 0.15425532 -6.069554 -2.4897268 2.5175626 0.83660173 -3.6280339 -3.4606855 -2.8591907 -1.4034483 0.75349665 -1.1085584 -0.75159276 1.0733461 6.5588374 1.4405043 -1.0643957 0.61922204 2.09787 -4.866494 -1.535867 2.147084 -6.5697412 -7.3997655 0.49969554 0.8614402 -2.7827795 4.432397 -1.2425872 -4.839522 -3.4174514 8.189899 0.48783585 1.8128732 7.738806 3.5929916 3.283072 3.6390514 -6.406076 -4.6637583 -2.6129518 -2.1243372 -2.1747005 -1.2934055 0.39797983 -2.148875 -3.4944828 1.8397503 1.1384234 5.6417317 0.2629443 0.4129279 0.25441214 2.810211 1.4805678 7.125965 3.087175 3.2709994 1.7546753 -2.8788252 3.6880813 -0.19104293 -2.4530332 0.27470773 1.7081767 3.1065931 -4.7462716 -7.426481 -3.710146 3.1776738 1.42948 3.4389112 -3.8457506 6.8700075 -2.6246767 2.1605275 -5.649206 -0.33388767 -4.5640116 5.328331 0.100192145	Cyclic 2,3-bisphospho-D-glyceric acid is a bisphosphoglyceric acid. It derives from a D-glyceric acid. It is a conjugate base of a cyclic 2,3-bisphospho-D-glycerate(3-).
11236373	-1.9852837 6.8541393 -2.4517574 -5.388196 4.022211 -15.574529 -9.281659 4.1309156 -7.3904705 4.432556 13.162967 -13.321367 4.5231123 15.70579 11.927717 -0.027570551 6.3063755 1.0643518 -16.883167 8.076181 -6.1069126 -9.185129 1.1278194 -12.5974045 2.4728823 1.5088444 1.3745328 13.348381 -4.124362 -3.525022 -0.28108525 -4.054543 6.193884 5.646957 0.56827825 4.2805147 4.8581285 2.8272507 -0.31624177 -3.6178098 -5.26758 2.9422836 2.046763 -9.403739 2.8528888 -5.3436418 12.851549 -6.4881926 1.6189253 9.522212 10.303118 0.95424604 3.658157 3.4454632 -3.0470166 2.6838355 -12.588984 -5.5864453 -3.4792953 -1.3555901 -6.0860085 -1.4628195 -3.3566062 2.042548 0.98604226 -1.935951 0.7789915 0.9122764 -2.9999933 2.8445477 5.2927585 1.7824283 -0.41775885 2.45675 -3.4689462 -7.6122513 -12.219021 16.324726 13.269364 9.52483 5.703107 -5.7298017 0.42265242 -2.122404 -0.55048347 -2.9518228 -1.0045775 -6.401056 15.236508 -6.1013575 -0.34586513 -12.454977 -0.98108554 -0.39340353 0.98872197 0.061628893 2.233678 1.5213062 -12.313446 -0.08236526 1.2414086 -11.28997 -11.868897 -2.246706 9.581158 3.9104702 -1.4234492 -7.73241 5.432948 -2.1705577 -6.43472 -4.7663603 -4.165394 -4.1211386 12.5986805 -7.9482965 4.645385 -1.3388734 2.8898704 11.491956 5.6770372 -1.0453992 -6.9066963 -4.2843595 15.419199 -13.146524 6.5863733 11.516126 -4.6706944 2.6108785 3.9132168 1.1482868 -12.481182 -2.8699932 14.188624 9.347043 -2.9309084 -8.268503 4.543349 10.437848 -3.5394378 -0.06391674 -0.2392295 6.8208 17.371351 -12.319613 -2.3125217 0.99599695 -12.192191 2.490605 14.874996 -6.720478 -21.986095 4.356761 -4.886378 3.2828836 7.8811226 -0.33428442 -0.6125317 -14.413939 -3.46751 -0.27256358 -0.5027449 -5.400357 12.819526 -2.2342994 17.268011 7.018666 -4.0636616 -10.357301 -2.5641263 3.094164 11.728225 -2.811539 3.6262946 -3.4275908 6.2369695 -0.7228407 -7.321524 6.918837 8.238846 -1.9851419 -15.923734 -6.7839212 6.3514714 -2.4092772 -9.57899 0.029150426 -2.68523 2.4227648 9.438086 -3.0180972 0.84679323 0.9542396 -10.352822 -1.032442 9.375995 -3.5008297 -1.5076824 -1.934298 6.1419854 -15.317185 3.8515851 4.1750937 0.8542603 -2.6020374 -2.1707623 -5.7812047 10.226768 3.7019606 -0.9128789 10.819184 2.7529335 -3.4475427 6.5671916 2.6320007 -0.65208435 4.2292333 -1.7375263 -7.7362394 4.4970684 -14.655416 -11.738499 -4.02839 -9.701275 -1.6785204 8.046665 -4.549 0.3435108 -5.799489 8.108588 16.200779 6.4657907 -3.2558274 -7.349887 -1.5766705 -6.753095 2.4254158 0.18782935 -6.3110304 -0.30296364 -8.464656 -6.2833614 0.9113645 2.188331 -2.3772383 1.566182 -0.9729456 -4.8041873 3.211153 2.8338385 14.3937435 2.3788126 2.821962 -6.225474 -1.5209887 6.3682704 -8.038301 -2.2183483 -9.610265 -1.6424966 -8.541449 -9.77398 4.328199 -15.238558 -0.33256495 0.18764226 1.5018361 1.0481988 8.344259 3.1702185 -5.5481305 -0.9275942 15.482279 13.629537 -4.6269975 7.04045 11.075818 3.4901521 0.07625173 -14.695164 -10.5513315 -7.5789595 12.226047 9.068363 -7.807866 5.8607135 -1.5249089 11.602491 3.4185128 -0.56642944 1.1372974 10.47448 -1.3651575 3.3987803 -8.605012 6.4452634 -5.6247396 3.1949368 6.5460744	(-)-cis-epsilon-viniferin is a stilbenoid that is the (-)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It has a role as a metabolite. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (+)-cis-epsilon-viniferin.
55285	1.9042902 11.225875 -1.797528 -5.748071 2.185305 -6.3401575 -15.741725 5.562233 -10.852903 4.7844667 9.1124115 -7.075473 -2.336367 8.994566 2.04967 -3.0123136 5.8791256 3.814269 -7.880485 6.2403684 -7.6206408 1.7632008 -7.4467845 -9.900389 -0.48209724 -1.1373243 -2.962129 12.630353 -3.5663283 -7.0379624 -0.29969126 -2.9097133 1.3597416 3.2886288 1.0941515 2.2464025 6.4963675 5.7849665 -4.0994525 -2.9235263 -9.044257 0.5690077 10.024141 -2.542263 -5.9639134 -4.2151375 9.7029505 -7.7495613 -3.247445 -0.04949063 9.842314 -0.07191469 3.3991585 -1.5733126 -8.937537 0.42728132 -4.0047145 -3.2097304 -8.098894 0.3497994 3.3643544 -2.8122873 -0.873214 9.97052 0.95543385 3.9144578 -4.0399284 -2.5747132 -0.09717735 2.3554153 -4.519846 3.3403816 -2.7611468 1.3772862 -0.44309226 0.24808162 0.96924245 15.238447 6.67724 10.974804 -0.15084043 -5.2478795 4.104274 3.9622073 -3.1943512 -8.133938 6.789546 -4.303932 16.527824 -3.5697083 -0.4089407 -10.576223 -3.1930392 0.26523966 -4.202475 4.9145675 -7.734237 -0.3116813 -11.181711 2.225795 -3.2419395 -5.5731344 -7.507674 -4.6452465 4.825322 5.7451825 0.78136533 -7.1259923 0.53887624 5.1553493 -1.8524452 -6.547976 -5.8279853 -2.6808615 14.095643 -7.410818 1.7640853 2.2446463 2.8875527 8.554017 -1.1559513 0.1066899 -9.233884 1.7290888 12.287509 -13.048426 7.1442437 10.405451 3.8702648 2.0620043 6.144723 -0.58214706 -14.257767 6.877652 9.402703 3.789022 -2.8956769 -6.434812 -0.47298792 3.0379179 -2.6799865 2.2538967 4.977396 6.0167685 12.556945 -6.9630594 -3.8400362 6.2221465 -8.419588 2.0406444 11.405937 -8.705737 -10.896883 2.4779942 -2.2359235 0.7756394 1.9169687 0.8838633 5.1333723 -9.728846 -1.6581739 -3.995159 -10.66298 -5.8013377 1.6998135 -4.009828 19.031483 5.7065315 -3.2687 -4.6032243 -2.6961238 -3.8488336 8.499292 -2.7350597 3.9794636 -6.173892 4.1936917 -1.3721526 -14.122926 -2.0237572 10.657037 1.7175987 -8.283779 -0.1216142 8.089555 4.856019 -8.013842 5.256901 -3.3568525 1.815511 13.319172 -4.5539107 -0.556071 -4.7052035 -7.509403 -3.4218524 4.7467093 0.6479392 0.6696897 1.7904494 3.7005148 -9.762699 1.9054875 4.724585 5.403523 2.2363372 5.0113735 -4.4397726 5.6098723 6.4099684 1.50736 5.96053 1.2027353 0.27266604 7.605084 -0.63031626 -3.0051467 -1.0713637 -3.366687 -2.1282315 8.587073 -13.46721 -8.540203 -9.526559 -11.764274 -0.5094917 5.3541336 -4.017148 0.70969 -0.12143166 0.44022855 8.415268 6.2133503 -0.7920969 -0.7875771 0.67761195 -4.651211 3.3488889 -0.75257874 -3.6689959 0.65445876 -10.06018 -10.083523 1.0063723 -4.3232856 -5.0897536 3.2107644 0.4789719 -11.63243 3.464562 7.4559264 9.914806 10.210798 -2.0257986 -7.145854 2.8268402 6.6584845 -6.978663 -1.3375887 -10.837492 -5.309273 -1.7741867 -8.244196 5.878549 -6.9191804 -5.6740437 -7.025993 -1.0919424 3.8869264 7.3084984 0.8762386 -3.7888498 -0.76616275 9.729606 18.922514 -6.9105544 -0.3777626 6.109495 -7.7717323 -2.2999713 -13.7218685 -11.261529 -9.792206 10.0184 4.6278143 -3.506074 3.6235313 -2.7041762 6.2642875 -1.0227141 3.1319342 0.2378988 13.376202 -4.148605 3.107718 -10.269413 1.5107294 -0.10415978 -0.32379708 7.340512	Dotarizine is an N-alkylpiperazine in which the two amino hydrogens of piperazine have been replaced by diphenylmethyl and 3-(2-phenyl-1,3-dioxolan-2-yl)propyl groups. A calcium channel blocker and serotonin (5-HT2) receptor antagonist used in the treatment of migraine. It has a role as a calcium channel blocker, a serotonergic antagonist and a vasodilator agent. It is a N-alkylpiperazine, a dioxolane and a cyclic ketal.
45266500	-1.5596634 7.118299 0.72112614 -10.836775 1.5416121 -12.50192 -6.264434 4.4909153 -7.5258355 2.5222962 7.892114 -8.225232 2.564354 2.6459558 2.3182957 -4.689699 0.5423773 -0.48363668 -10.19287 5.5661187 -9.457602 -3.9992456 -1.7783799 -10.276503 -2.1250405 -0.9251834 4.359763 8.553949 -5.398951 -7.22578 -0.68212456 -5.0397277 0.09511897 4.569055 1.1630869 6.433135 3.1068778 3.173435 -0.36651534 7.0356054 -3.5791037 1.5408196 0.9259734 -3.6953588 -9.47115 -4.9150915 6.663113 -0.48976377 -2.5198553 8.091098 10.362845 3.5816195 1.9520317 5.31123 1.7289447 -1.8888916 1.9867891 -2.62344 -4.7546086 -1.0612347 -2.8018723 -3.2874925 4.755632 3.825443 -4.7617636 5.9216094 2.788352 1.3945266 -0.8269643 2.9229195 -0.51962805 7.181376 -7.5097713 2.4382522 -5.525079 -1.0609231 -7.4835305 3.4955478 4.501342 10.078343 -4.5513277 -4.353372 -1.4678949 3.4913604 2.6822295 -4.3091965 1.9549987 1.9179014 10.548967 -1.2874892 -1.858239 -5.3111763 -1.7716148 4.4313726 0.37896472 1.6257751 0.62738407 0.3838038 -9.867143 2.5418055 0.4084345 -0.6556666 -6.359235 -5.7902718 3.7436333 -2.3046396 -2.1086643 -4.0516872 0.42478696 5.772507 -7.2763567 -8.883562 -9.0371 -0.06102164 4.9408746 -4.662239 5.1539598 5.287825 1.3961161 7.500148 2.9148278 -1.1213303 -6.7172685 -1.2002947 10.191812 -11.33048 9.851351 13.275222 1.2067039 2.288843 12.945755 1.1330024 -10.170841 7.612482 7.3021603 0.97767776 -5.3651495 -5.6954308 9.290517 2.1713767 -2.6587284 -2.9583895 0.5867731 7.1343136 14.63177 -14.454547 -0.7905084 3.8909934 -10.224241 1.0104342 9.566665 -5.783622 -11.5876875 4.4596124 -3.0315902 -0.6234739 5.438633 2.9348786 5.9028544 -9.23565 -8.773077 -0.45939714 -5.4809923 -7.949516 6.3721895 -6.1190658 17.546192 4.8497944 -5.6797113 -3.2909203 -2.5902545 4.3089876 6.8600006 1.2690233 1.904026 -7.1818438 12.42301 6.9385962 -15.105254 -10.746212 11.810581 -1.5769321 -7.560209 3.0219574 7.3106236 2.8910832 -7.112835 4.171625 -0.20158333 5.986688 11.267179 2.9559677 1.6227262 -6.6404138 -5.273868 -1.4173615 5.2469926 2.782527 0.9134204 -1.5575823 -3.1216905 -11.7438135 1.9827702 6.7855783 -0.89559954 -1.8767282 5.0742297 1.9437004 9.2105665 5.969733 0.43698615 4.3185477 2.2235427 -0.11954651 3.7495437 4.9023886 -9.264298 2.5346258 2.1272717 -2.0117004 2.6204422 -5.0864196 -8.5352335 -0.28035206 -12.529325 2.4060423 5.205308 1.3983314 -5.600203 1.5493815 2.2850842 9.08333 -4.802722 -4.1240096 0.43153155 2.1430724 1.0656967 0.025097612 -0.50619876 0.89964664 2.994695 -0.7027124 -1.1097548 -2.1256938 3.0197685 -4.881564 1.3855468 -1.3260441 -7.0330124 4.8123827 5.550504 8.551906 2.197733 1.3086817 -6.984352 -0.9255426 8.025012 -4.826484 2.3492072 -4.0937357 1.1808436 -5.732903 -6.510263 1.8688183 -3.6486733 -0.42672765 0.15538263 5.4527326 5.131512 1.8107164 1.1205982 -2.1505606 2.005426 9.910886 13.912539 -5.7071104 2.6428387 6.2106185 -1.3570642 -0.09563425 -9.943952 -5.0924907 -5.707477 9.222154 9.326857 -0.5258918 5.3592916 0.4144842 6.59054 -1.1681659 9.872479 1.4978755 8.62886 -5.2906084 0.09687062 -7.182665 1.8831009 0.10238277 3.0434067 4.853009	N-[(benzyloxy)carbonyl]-L-tyrosyl-N-hydroxy-L-leucinamide is the dipeptide obtained by coupling N-benzyloxycarbonyl-L-tyrosine with the hydroxamic acid derivative of L-leucine. It is an inhibitor of the metallo-protease enzyme, pseudolysin (EC 3.4.24.36). It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor.
46173720	-1.062615 1.6544894 -1.3801376 -0.80018497 -0.016774088 -2.6195195 -1.0531695 1.5383981 -2.225667 0.71869385 1.8887446 -2.269991 1.7146046 2.3471236 1.9397417 -0.8654479 0.62912667 0.23528191 -3.6448698 1.7179271 -2.195185 -1.4378203 0.24549562 -2.8396382 0.37188378 -0.49961457 -0.7664767 2.4317238 -0.9486192 -1.8313248 -1.1809609 -0.8052083 1.5502783 1.3516065 -0.20638198 1.2579997 1.0855762 0.15567654 0.9047445 -0.0848916 -1.0908597 0.9620553 1.6401323 -1.7833923 -1.1058433 -0.8686211 3.6850388 -1.3161491 -0.81013525 1.2997764 2.7832973 0.64644957 0.6573123 1.0328387 -1.1407309 0.38564372 -2.3327749 -2.7943192 -1.3843313 0.2880379 -1.3074213 0.44669378 -0.43284047 0.048576117 -1.116826 1.1439403 -0.12776855 -0.11415585 -0.98770374 1.3241358 0.38059348 1.3630517 0.3763906 0.8378222 -0.6766888 -1.2128972 -2.013085 2.491171 2.1666493 2.1811082 0.78609455 -1.8263282 0.5974435 -0.21842135 -0.65663314 -0.9474743 0.608973 -1.425686 2.9476314 -1.1886885 -0.06182841 -3.483437 -0.2071195 0.32054234 0.5403415 0.36798418 0.71983767 -0.61103964 -3.5874085 -0.257128 -0.82374656 -1.7101569 -2.3464384 -0.97331417 2.3201456 0.3308212 -0.21051629 -1.7642847 0.4176092 0.45806053 -1.3492048 -1.5038555 -1.0904365 -0.6915446 1.9275198 -0.9187595 2.0957272 -0.5312412 0.480138 1.9664073 -0.79591835 -0.16444546 -2.3746018 -0.9606707 2.495597 -2.0955229 0.77693117 2.8984773 0.17722109 0.12900785 1.9992652 0.173583 -2.9720144 -0.5796974 2.2666912 1.400707 -0.60623765 -1.9127176 0.7069718 1.2835013 -0.15466003 0.628345 -0.0077630244 1.8640683 4.415433 -2.236715 -1.0524188 0.7566355 -2.0259075 0.40714133 4.074765 -2.2465515 -4.331305 0.8475866 -1.4820567 0.73789907 1.4556307 -0.008204192 -0.6070111 -3.1744404 0.11357618 -0.49722406 -1.0490702 -0.39068428 2.14704 -1.7716246 4.6061764 1.6653461 -1.5897864 -1.5990057 -0.38591522 -0.60556734 2.5042262 -0.13880943 1.7321419 -1.3632786 1.5374328 -0.8016152 -2.095564 0.55764914 2.8991508 -0.28366932 -2.8170521 -0.4934425 1.0891652 0.4853266 -2.9936197 0.6254345 -0.90524286 0.56164247 3.14534 -0.5528499 0.1943446 -0.8032207 -1.9540181 -0.3543163 2.0744247 -0.14316364 -0.24773295 -0.73794436 0.5598945 -4.2392926 1.2221606 1.169362 0.5202459 0.032569736 -0.06458795 -1.1230446 2.591065 1.5340605 -0.15964735 2.9139683 0.7882799 0.3006518 2.3442862 0.60443616 -1.5271385 1.5161444 0.19357884 -0.93491995 1.483955 -4.032401 -2.3213954 -1.0144328 -3.2342494 0.39736724 2.0357847 -0.8659465 -0.17269221 -1.0740734 1.3733263 4.084693 1.082131 -0.56513566 -1.1990039 0.10389192 -1.7741077 0.8864352 0.88831776 -0.7963628 -0.0036042556 -2.270765 -1.4109352 0.43214464 -0.7492435 -1.6161461 1.3134209 -0.3181979 -2.2919576 0.8296384 0.60579056 2.2272317 1.514485 0.45655516 -1.3278002 0.16075571 0.83409864 -1.4050825 -0.4901415 -2.4594166 -0.7473345 -0.86089164 -2.8573227 1.7340399 -2.620979 -1.1868635 -0.76800835 0.04870394 0.7211699 1.5675857 0.40828636 -0.022674449 -0.24503319 3.0117116 3.4454248 -2.0322027 1.7246828 2.5640643 0.66484344 -0.4275328 -2.3004036 -3.413888 -1.7643981 2.835707 1.7991576 -1.6301343 1.1932151 0.11561036 2.000966 0.6053171 0.7180175 0.27335852 2.5127957 -0.8850442 1.0076108 -1.0282831 1.4266567 -0.6248534 0.2493295 0.80583215	1,4-benzosemiquinone is a member of the class of benzosemiquinones which results from the removal of one hydrogen atom with its electron from hydroquinone (or from the addition of one hydrogen atom with its electron to p-benzoquinone). It is a member of 1,4-benzosemiquinones and a member of benzosemiquinones.
3219	3.7529688 8.210614 -2.803164 -4.7101235 0.6616179 -0.5226206 -10.513007 3.4363582 -5.83632 3.204192 7.2111716 -7.635178 -2.5360463 10.575928 -0.5717889 -2.5841618 5.5129204 2.9661582 -5.7277465 4.6404934 -4.6241255 3.7107809 -6.429101 -6.9014196 -2.59019 -1.4892616 -0.64891446 8.99892 -4.1811957 -3.3835227 1.0363953 0.46615598 -0.4264959 5.3471055 3.0897632 0.39653745 3.3094165 3.1914482 -2.0198321 -3.0573714 -3.6645832 -0.13095054 3.0184383 -0.9140492 -3.7830925 0.32306486 6.0303783 -5.5832205 0.55682385 0.29887888 5.306158 -0.6714157 0.9085617 -0.091857284 -4.5956492 -0.854692 -1.8716763 -3.264989 -6.2940598 -1.9762933 2.8337111 -2.797854 -1.2506187 6.7080274 0.28215358 0.85649216 -2.6135304 -1.0721428 0.3813796 2.8847966 -1.2078519 -0.47971773 -1.8197579 -0.39578813 -0.7035218 0.09237352 0.2256362 10.076784 5.889841 5.660994 -2.920829 -4.538172 0.8665627 4.1980734 -0.6127023 -3.7076225 2.6406078 -0.35078493 12.590717 -5.998011 -2.185767 -4.024311 -0.6976067 -0.19656478 -3.6774302 6.0440226 -4.1542034 -0.9039921 -2.469862 4.469255 -1.7379278 -4.919936 -5.606303 -1.4402632 0.5248041 2.7903183 1.6264491 -3.3944645 -2.495784 6.18167 -1.9391087 -1.9374131 -4.5033946 -1.7263064 9.9303255 -5.0252285 -0.48682788 2.2977262 3.9098487 5.864517 1.314833 -1.1493711 -6.264538 2.0991778 6.3120723 -7.72352 8.780724 6.745112 2.783954 4.493586 5.181876 -1.5980115 -11.244956 7.124871 7.9079943 2.6749585 1.3227638 -0.65443224 2.8444226 4.6129804 -2.7397602 0.39768103 1.6850394 4.030575 7.3193603 -2.995724 -5.4393325 8.17127 -5.0796995 2.5622888 5.373523 -1.6216214 -5.911363 0.49519825 -3.5666149 -0.7072645 1.5557123 4.0728235 5.4019656 -4.670938 -3.544284 -2.500729 -11.265722 -3.5633264 1.4536296 -6.4971414 10.602313 4.6413813 -2.8054562 -0.7986433 0.15047202 -1.4636081 5.894486 -2.1766114 2.0221615 -1.669561 2.2427135 2.276204 -6.4964976 -0.3732729 6.0747576 0.75610304 -2.8656125 0.18525699 5.146531 -0.5782471 -1.3435308 4.3115435 -2.4954197 2.459072 7.788801 -1.0895804 0.7205373 -2.4866722 -4.2273602 -0.9331519 -2.1817732 -1.5641958 0.7254657 2.473757 5.1959915 -4.192647 -0.68019485 1.4684526 2.551714 4.2015433 2.409749 -2.647179 2.8190167 5.072058 -0.087783635 1.6586872 2.1177719 3.3833861 4.9081564 1.3244634 0.95069087 -1.857107 -4.0617876 0.5873809 5.299946 -9.016709 -5.1598406 -6.217043 -8.528491 -1.0609149 1.9596431 -5.2137723 0.30996686 -0.88365656 -1.415442 1.9535351 1.865016 -2.0926723 0.7203959 2.27447 0.23864333 1.7315916 1.600497 -1.0311574 1.08753 -7.747217 -5.612597 -1.0294822 -2.5082517 -1.4909073 4.0102973 2.0933342 -4.8977017 2.8826013 6.1996584 4.4309864 8.297817 -2.2025633 -4.671481 1.1663253 3.313088 -5.845715 -0.27158695 -8.087544 -1.6050584 -0.7612287 -7.0272317 3.1724782 -3.022513 -0.9974083 -4.639236 -0.9580396 2.8692057 4.972943 0.768649 -2.0108414 0.9101428 5.0103264 11.058193 -3.398625 -1.1365975 -1.7555385 -4.3043213 -2.6322975 -6.8349195 -4.1501412 -5.713769 3.302636 3.3447666 -1.2439874 2.7884965 -2.7049546 1.3856725 -0.9428747 0.33904612 -0.13658285 9.237429 -3.579979 3.1563036 -6.2100444 0.07570978 1.457651 -2.2251325 3.3909197	Emedastine is 1-Methyl-1,4-diazepane in which the hydrogen attached to the nitrogen at position 4 is substituted by a 1-(2-ethoxyethyl)-1H-benzimidazol-2-yl group. A relatively selective histamine H1 antagonist, it is used as the difumatate salt for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has a role as a H1-receptor antagonist, an anti-allergic agent and an antipruritic drug.
88542220	7.7587357 21.305466 4.0641007 -11.510855 5.218261 -23.846777 -7.980819 15.391535 -2.490215 12.194164 17.284794 -19.387161 1.187319 4.0492325 -0.5134471 -10.023218 5.0662503 11.4979725 -34.209385 7.280822 -13.098424 -11.61393 -7.181874 -24.325523 -13.131068 13.25255 -1.1801777 23.957077 -12.510863 -16.860004 1.3266139 -7.6535835 -1.1455635 15.588591 26.098274 11.142278 -5.8368363 28.439833 -2.1735725 7.428976 -8.093938 -10.170014 -4.457452 -9.4760475 -26.032312 1.0444188 -0.5720192 7.501239 -2.7857332 15.254398 22.839306 5.653576 15.739585 13.634796 16.115606 -15.942362 -1.674102 -3.950245 -5.981326 -10.759558 0.24626002 -22.876211 4.953648 28.661674 5.199262 1.8378258 2.2197552 -0.6785883 12.698353 -6.094342 3.096829 1.4578775 -19.489868 14.523639 -4.365157 2.6243846 -14.135988 20.83894 6.318231 6.750036 -14.046832 -8.138703 0.7041708 15.131721 1.9200369 -0.7671824 13.430795 9.683244 28.535574 -18.870497 2.8297617 6.467 15.639756 -2.0192327 -4.5023413 -3.111298 11.766482 -2.6571054 12.930773 10.427435 13.80083 10.01554 -18.733103 -2.574415 -13.69043 8.440404 6.8734503 -0.7354584 9.450496 24.619629 -14.903925 6.2135787 -19.52595 -5.3604493 12.010502 -1.160799 -7.5827475 7.2237363 19.581745 20.965086 30.181103 3.945441 -21.29648 -1.6795349 15.593785 -39.49687 28.493076 29.524328 -2.4870293 24.561321 23.65404 -9.587332 -16.96226 16.707573 30.855434 -4.3804264 14.103085 6.5725536 33.392838 11.827256 -11.07398 -0.40504196 1.8901186 12.700518 34.584045 -33.18861 -11.268519 33.75875 -26.66971 3.9537115 14.182957 0.46582794 -27.61993 4.681831 -10.610001 12.18591 20.913952 28.509274 38.221783 -9.728278 -26.99231 4.0672646 -21.99504 -15.609002 17.449116 -4.8011727 29.812353 22.17823 -16.246737 11.609327 13.913298 18.85822 5.1937847 -0.49121505 -4.670657 -3.021152 35.405422 11.289669 -16.947252 -17.063482 -1.4177372 3.0417013 -12.635137 -0.23481879 18.407127 6.905871 -2.2588334 -3.333158 10.899371 10.587343 11.145468 27.022121 -0.46395296 -2.156564 -2.3905268 8.816754 6.7606096 8.88074 5.2704287 3.3494384 -15.347589 -6.0559053 11.517411 13.622724 9.754946 -9.125138 1.9599695 -4.2660327 6.600833 7.796132 -6.7786503 1.4112144 7.723693 -13.521021 -0.75058764 2.8605757 -9.266068 -0.13295478 22.818035 -9.668371 -9.5281925 2.7547915 -13.929749 12.628889 -38.544765 -1.1231211 -15.6114235 -1.5363786 -8.43111 9.472755 5.764951 10.232249 -8.310611 -8.742055 -1.0195727 1.1622503 30.653713 -2.8682928 -13.465373 -5.7885046 -0.8970027 -7.95143 2.4596775 -6.61636 9.511527 4.8957577 3.7234745 -8.048736 -7.106757 15.47595 16.714209 2.2228796 -0.44919848 4.1280723 6.662007 1.9672295 11.699843 -24.300737 -16.622963 -7.7897034 1.5324543 -12.521319 -3.6495166 -6.8579936 13.313421 -3.530552 4.9699388 -8.563406 15.565009 -6.855587 -9.034952 -2.6660602 7.437189 0.16231252 13.630585 30.288437 -5.160015 -15.604841 14.692045 -4.407778 -5.8966966 -5.6879997 -10.347417 -3.2287884 19.942211 2.0180106 3.0077024 -11.715784 15.839244 9.77073 16.168308 -0.36270803 20.999237 -5.1820426 10.714611 -17.409437 5.588461 1.110209 7.896855 12.969471	CDP-1,2-dioleoyl-sn-glycerol is a CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a CDP-1,2-dioleoyl-sn-glycerol(2-).
70726	1.3273585 3.4472299 -3.1069956 0.7642021 -1.9622467 0.32252616 -1.6408987 -0.018045112 -0.17586206 -0.27518025 0.7253673 -2.034919 0.40849733 4.3153763 -1.6641545 0.5252229 2.601992 1.779612 -1.0143209 1.2280586 -1.7818589 -0.035712957 -1.6646216 -0.28476804 -1.3113353 -0.34014022 -0.78527796 2.583977 -0.26967764 -0.7465895 -0.25978923 -0.6288054 1.4884009 2.4261377 2.7495139 0.46356514 -0.16032144 -0.63444066 -0.8737378 0.21029493 -0.59268624 -0.03261262 1.0824904 -1.2258923 -0.9340864 -1.1049044 1.0168129 -0.35281914 -1.2296488 -0.6453529 1.8336283 -0.23856227 -0.23099019 1.1329966 -1.0784163 0.765776 0.46224236 -0.9608195 -0.78296316 0.32000744 -0.024433553 0.23224765 -1.357878 0.23762885 -0.3260084 0.9043338 0.891359 3.1346536 -0.20352763 -0.49212095 0.17228201 1.4350533 0.7585692 -2.2535133 2.1810088 -2.5622938 -0.97262657 3.2701316 3.0275724 3.0679994 -0.59681076 -2.9088273 -0.07535443 3.4546542 0.86274993 -1.3838681 0.5720901 -0.863265 5.187849 -3.363273 -0.06387702 -0.645775 -1.3661414 0.92043114 -2.4738688 2.847043 -0.74806625 -0.7392164 -1.6011769 -0.049495116 -0.7478561 -3.3302913 -2.9623363 -1.0193857 2.5745823 -0.34384376 -0.7292607 -1.8120301 -1.6178734 2.6022606 -1.5736655 -1.37627 0.03995935 0.37698132 2.382944 -0.38494214 0.19413918 -1.590255 1.9702562 2.0343359 0.25016886 -0.18782772 -3.4737697 -1.7220107 2.874965 -2.5022411 3.9864295 1.3296953 1.3092918 3.6222868 2.095363 -0.22428088 -3.4064925 1.0037075 4.277483 0.9983023 2.7961476 1.4735096 1.4414136 3.4658291 -0.26894146 -1.017262 -0.12333976 3.3138573 0.4406208 0.65298927 -1.9798539 2.6267693 -0.057754636 -0.5520464 -0.7335608 0.028338864 -4.4011407 -0.4070783 -0.21312124 -2.3303921 2.4725163 0.017357983 0.6129198 -1.8964039 -0.42030188 1.4314275 -4.911218 -1.0407149 -0.7506744 -2.3851142 2.1223707 0.8307828 -0.6517027 -1.7325429 -2.24343 0.5221661 1.3487093 -0.92602396 -0.53323543 -1.1892326 -1.3248563 1.8522015 0.14881963 2.261419 0.9931387 -0.07929185 -1.9953382 -0.5923236 1.9416362 -1.9094113 -0.34527853 2.127627 0.00992538 0.42019826 3.043765 2.4262273 2.964418 -1.7076643 -2.3703163 0.82702935 2.1848373 -0.80668116 -0.911475 0.16102946 0.49762273 -2.1303134 1.6600604 2.4980943 1.2282461 2.3918653 1.0063313 -1.5422846 0.2610474 1.7013046 1.4883376 0.63921016 1.1851203 0.49598008 2.7831023 -0.2938807 0.00444939 -1.8547335 -1.5677227 0.9931514 2.279294 -3.068957 -1.2618785 -1.3819311 -1.558309 -1.8677686 1.2557462 -2.1959896 -1.1198145 -1.740461 -0.9792999 -0.36643553 2.0241716 -0.3040164 0.2509199 0.5579348 0.92588633 0.20533085 1.8113112 -1.5446135 -1.1330428 -3.7915168 -3.002782 0.6727597 -1.5254658 -1.3173293 2.6269796 1.7054524 0.26863793 -0.1950945 2.9879472 1.588229 0.13810545 0.21578336 -1.7075108 1.5765486 2.3022475 -1.905136 0.68128157 -1.5958729 -1.9229207 -0.43294108 -2.7467868 1.1161602 -3.714792 -1.873492 -0.30115885 -0.4134398 1.7589927 0.9715183 0.853566 -0.103978395 -0.74213254 3.201472 1.165729 -1.3697346 0.2635267 -0.6301598 -2.0434942 -3.2521105 -4.296024 -2.329398 -2.05389 1.0931513 1.7034073 -2.799593 -2.2387419 -0.00837259 1.9296503 0.680933 -0.47848684 -0.55401915 2.6678371 -0.24006823 0.40956753 -2.1472802 1.4784434 -1.7511826 -1.0401884 1.8054698	Piperidine-2,6-dione is a dicarboximide that is piperidine which is substituted by oxo groups at positions 2 and 6. It is a member of piperidones and a dicarboximide.
122164821	-3.1791012 2.5134387 -3.8422105 0.62937534 -0.09973771 -1.4503977 -7.490779 -1.0422984 -3.1246789 3.6960192 5.9226284 -4.091697 -0.21896133 6.0753307 -0.34752548 -0.8691517 3.3805063 -2.5928447 -10.8511715 5.1339483 -8.230175 1.3932976 1.279097 -4.1625857 -4.696677 -1.458931 -0.74847585 4.816594 0.19621569 -3.8169856 -2.2521143 1.5912127 1.9697016 6.4055505 1.2256784 1.2355304 5.9611034 1.6334699 0.035240594 -2.8356917 -3.0606709 -0.25717354 -0.57292163 -1.2895845 -6.1841793 -3.093143 6.9202366 -4.485716 -0.5812314 0.3459006 5.286768 3.9512122 3.6562784 0.26608202 -1.8737036 2.7228587 -0.13183242 -4.524994 -3.5286472 -3.5690305 1.5543231 -0.54958296 1.7619122 2.0784125 -1.6238573 2.2696238 2.6528761 0.41035685 1.6975216 2.3029983 -1.9146585 4.7442613 -2.1942747 -0.4106106 -5.394193 -1.1587862 -2.5328705 3.0635586 7.0893903 4.2503443 4.634893 -1.1697577 -0.46392533 3.9777286 0.22500888 -3.6683226 1.757304 0.019006193 8.643703 0.36606592 -6.1045113 -9.199593 -0.4386093 0.8041702 0.4517494 2.4342446 4.8677335 -2.1372614 -3.6837094 3.516068 1.6836034 -0.435815 0.4181233 -0.26433924 -0.84908193 2.6331673 0.56145656 1.8530339 -1.1501646 4.793437 -5.6287208 -1.0445821 -1.2934911 -3.9998791 -0.8627706 -1.6049936 -1.4570738 2.5313656 0.04887078 3.4541392 3.4108567 -4.824263 -4.6181145 -2.7095757 1.9451985 -3.9180455 7.977882 5.1159453 1.7777101 3.639034 5.201165 -4.5291133 -8.066258 4.666678 3.5186374 1.7075229 -0.2245822 -4.946194 2.0496948 1.8780982 -2.0648355 2.4585662 4.0395827 4.6028185 8.390029 -8.547339 -5.682905 5.3994565 -5.8212085 0.8072809 2.4811296 -6.606981 -2.4464998 3.7710392 -0.7494974 -1.7229404 1.7503989 4.0509095 -0.50417775 -2.5924563 1.9525265 -1.1633985 -3.061623 1.3724829 -1.6089038 -4.7607713 8.873879 0.9495911 -1.8220681 -2.8210466 -2.552603 -0.6505051 7.19724 -0.95021814 5.685847 -5.535216 6.576682 -0.41420773 -3.303307 -0.44565213 6.4418707 2.748582 0.67313427 -2.088317 5.569913 2.1778684 -7.1558166 3.2287018 2.5406427 2.5695324 11.3629055 3.2286057 -0.5038195 -5.8037467 -0.3602296 -3.1626873 2.1862562 -0.53557706 0.2817266 1.9892336 3.2414289 -2.736182 3.166114 2.6643794 0.21195827 2.4472132 -2.9634943 -3.2872908 5.0844593 2.708112 -2.3828962 5.2356224 1.5479904 4.89932 6.280409 5.027163 -2.9795027 6.802592 -4.2888303 0.42047513 3.8031533 -7.31099 -4.6822157 -5.7012563 -6.1119914 0.21564776 2.2607155 -1.5019704 1.863491 0.8681904 2.483989 12.513096 0.8599242 -1.8644006 0.16747248 3.4638038 -2.6770864 3.4651182 0.9077446 -1.2641292 2.083847 -3.9287457 -1.2261571 3.9647117 -0.92564213 0.13222525 6.8063717 0.77487874 -6.989681 0.039744653 0.87316155 6.266309 9.938633 0.33533445 -6.4784374 1.8808044 2.1815467 -5.799516 1.1638896 -3.2965472 -2.0181932 1.2612143 -3.626293 0.66525143 -3.4022572 -3.7545402 0.79044163 0.87307644 2.3088837 1.3294469 1.7566702 -2.0949595 2.5233645 6.84892 12.594056 -6.1977487 2.7620296 3.7158914 0.31711954 -3.2764478 -7.8068953 -3.6361954 -8.333841 5.4758325 6.2979307 -1.9910126 -1.3001814 -3.9440923 0.7948193 2.465345 5.5758233 2.454193 5.935977 -4.5165486 2.0687451 -6.549002 -1.1834852 7.6499066 2.820302 2.603875	(RC,SS)-sulfoxaflor is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has S configuration at the sulfur atom and R configuration at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (SC,RS)-sulfoxaflor.
6992579	-0.7969576 2.9358041 -0.46433923 -4.476142 1.5363308 -7.4859576 -1.1483471 2.33351 -3.404091 2.1176593 2.3464036 -6.894661 0.08870818 -2.2421217 -1.4908054 -2.9894521 -0.38287356 -2.4620142 -7.3917885 3.6155918 -5.2765126 -4.5932665 -2.7447743 -5.9412045 -1.9922853 3.2946389 2.350832 3.846283 -3.305046 -6.443068 -0.6929095 -2.682412 0.4383338 6.473403 3.3151948 2.5633585 -4.3736434 4.4169955 1.710697 7.165567 -1.9513258 -0.07735203 -0.90388477 0.96786934 -7.816522 -0.43583176 -0.4472096 2.130226 -2.2377534 4.472369 3.2088451 1.2315531 0.6141673 3.3404388 4.1040673 -0.68249667 2.8530679 0.80751806 -0.6296301 -2.9560735 -0.9230608 -4.1018853 5.2136855 4.9802527 -5.3375797 3.157025 3.053577 3.1030905 -1.812373 1.5592694 1.5739622 3.7956274 -6.016503 -0.13152033 -2.927139 -0.64624935 -3.0621855 -1.3569529 0.16935627 4.406626 -6.4158845 -2.5701966 -3.2718723 5.325512 4.17251 -3.3006182 -1.0470644 3.2770023 2.467329 1.0123245 -1.8431724 2.0393205 -0.95770127 4.312051 -1.4348563 0.31073248 0.0014695227 -2.073203 -2.1186996 1.6402998 2.2129219 2.698846 -1.7207172 -2.087692 -0.8189225 -2.6002638 -0.72747487 1.039902 -1.1905761 4.4179063 -3.4337072 -2.4732182 -5.176151 1.032849 0.2416137 -2.441962 2.9143364 3.2315779 2.9017155 4.22031 1.2182972 0.66725534 -3.4445763 -1.0412439 1.7980872 -3.9892778 7.758601 6.217792 -1.148689 0.9683475 7.3069897 0.82113516 -3.8727489 6.1941624 3.3543165 -1.6059155 -2.4855728 0.58599836 9.294224 0.4559462 -0.80053395 -2.0962162 1.2264308 4.916259 7.892881 -5.684169 -2.0735662 5.03045 -4.934781 0.6762859 1.1550553 0.12172359 -3.2816 1.574776 -0.737695 0.13406691 4.425696 3.622548 5.509715 -2.855384 -7.581501 0.42419988 -1.6182925 -5.1470637 1.4332472 -4.992102 7.770618 4.226729 -3.6184955 0.46018735 -2.4771876 3.6209102 1.7550411 1.2473693 0.47401425 -2.6696367 9.473134 6.2030883 -6.4793296 -9.252358 4.342324 -2.4519036 -3.74141 1.0483826 4.821083 3.061366 -3.6068442 -1.2553607 4.491783 4.2234898 7.0038595 5.2119293 1.9044518 -4.015003 -3.3343496 1.9226183 1.6652058 2.1132436 2.6783266 -2.1176643 -5.1713824 -3.4166653 0.9486167 3.3573642 -1.4903798 -1.7865827 3.8100927 2.1234906 4.090363 2.7927325 0.29476646 1.0268272 0.763181 -0.8866467 3.5222027 2.5574806 -5.397731 -0.13796452 3.6245804 0.4025835 -0.5060775 3.0489652 -3.6012962 3.0556118 -9.039192 1.2938286 -2.9535732 0.3724955 -5.460002 4.1188426 0.73969436 2.8128252 -6.411664 -2.742535 1.6158696 3.0974874 4.6200686 -0.94211066 0.032459155 -0.21157275 3.0802314 1.9873313 0.64765847 -0.98840904 0.6389167 -3.7741227 1.1684643 -1.4263836 -3.1806638 1.3095485 5.7117214 1.4060273 -2.2215478 3.2492971 -1.8699166 1.8597438 6.1660514 -4.7795053 1.157093 -0.86210394 1.7419759 -5.1447754 -2.0568898 -1.9060025 2.6924324 1.4920158 4.6474013 2.863579 6.1828637 -2.35713 -2.7518868 -0.028723836 4.2308006 4.619063 4.8157697 -1.0554823 -1.0568552 -0.9369399 -1.4381729 -3.0024314 -3.8516808 -1.4473866 -0.3434286 1.4041414 4.743753 -0.29608613 1.5458378 1.1370175 2.3276672 -1.9641386 8.752806 -1.2884854 3.0055776 -2.8400192 -1.1046585 -5.4158893 1.3327268 1.0739408 3.691006 2.3931098	Met-Asn is a dipeptide obtained by formal condensation of the carboxy group of L-methionine with the amino group of L-asparagine. It derives from a L-methionine and a L-asparagine.
122391310	4.16018 6.7640676 1.3587222 -6.1147184 -1.35442 -7.027485 -4.03944 3.6169102 -7.710373 6.49118 9.325253 -7.475259 4.1608577 2.360012 1.6950165 -4.602877 3.7246413 5.561053 -12.233093 3.12813 -3.7769601 -3.810409 -0.88156927 -10.933412 -5.019837 6.5498776 3.6666207 12.760261 -6.3782783 -6.2771707 -1.5311351 -4.5258884 -2.4130745 6.0682693 10.928955 7.5784984 -1.8599439 9.291431 -0.6491232 6.1487207 0.22828862 -7.181439 -0.45259655 -1.1969278 -8.964604 2.2114186 -1.2769687 1.6894296 -2.1693752 3.258338 6.6130576 5.031035 5.5680733 5.8200493 2.2431092 -5.2570944 -1.4995185 0.5600998 1.933779 -4.9690485 0.12790552 -9.266584 -0.9405196 11.073198 3.4458282 -0.43303818 1.5014389 -0.00049664825 5.403037 -7.6333866 4.7121916 -0.6015911 -6.0160184 3.225119 -1.2953209 1.506871 -5.102497 7.7298326 2.600632 3.2530599 -4.950386 -0.90079486 1.4135809 9.677689 1.7994533 -1.5178081 -1.5654174 0.6595558 10.326951 -6.1007166 3.214721 4.211656 7.457807 -1.6221263 -1.1331756 0.27582765 -0.1526438 -0.15769702 2.0428205 3.7956283 4.391882 1.709883 -6.061196 -2.1987152 -6.6098404 6.158452 -1.6059425 1.0031711 4.500197 7.9274006 -5.9479437 1.686511 -10.819448 -4.3495564 -1.098326 1.0173668 -5.34871 5.7044477 5.4818125 9.997803 12.396783 1.513059 0.2881681 1.0053502 6.834921 -17.273918 8.235818 11.46254 -3.7020936 7.820571 10.008253 -6.29318 -4.0631185 2.4396002 7.4281726 -5.330894 2.5488353 2.0457115 13.039887 2.6196046 -4.8250036 1.2352605 3.301232 5.6566124 9.65036 -14.898634 -5.0888357 8.523382 -7.3816843 -0.5952943 -0.31252065 -1.8228424 -9.161887 3.1073575 -1.6616042 1.9650005 1.3854051 9.980522 14.471882 -1.5754853 -11.214471 6.0524693 -1.6669985 -6.1900992 7.50671 0.5179109 4.6099977 9.969435 -3.8847504 5.76014 1.3536401 9.459205 -1.6653078 2.8383484 -2.815162 2.2081037 14.15704 4.459886 -8.2890005 -7.6531277 2.4416838 1.550342 -7.3116755 -0.24828032 7.0179424 4.6648936 -5.279701 -1.5132556 4.551644 7.411397 3.76323 12.259105 0.858823 -3.5454555 2.1875248 5.651131 6.2272024 4.4504843 6.658332 1.4730638 -2.1150522 1.5078406 2.7573392 0.8671316 3.4647207 -5.447875 1.0306233 -4.1427126 3.3145046 -1.9352483 -2.6920524 2.270489 5.74255 -9.620264 3.7973998 -3.4904823 -2.3519497 -5.3047814 7.6795926 -3.7272344 -2.9496164 8.419701 -4.8410587 5.1543393 -15.611754 3.2552516 -7.3023686 1.1699715 -4.73248 6.6753125 4.0395966 2.1608124 -1.4995965 -4.76434 2.515137 -1.3726647 9.009973 -3.272966 -7.185313 -6.265076 -2.8977256 -2.1595895 1.6403756 -3.5334384 0.9775099 4.684424 -1.2745911 -1.8465964 -4.584544 8.581244 7.9065976 1.1898248 -1.3477633 2.396792 2.8400624 -4.6101665 9.022697 -3.1632411 -8.255348 -4.4747705 3.8585987 -6.64077 -2.645688 -3.6374662 3.4067845 2.5195806 7.1942782 -4.288184 7.798105 -3.4470227 -5.723486 -2.4430084 1.1832407 2.8486428 -0.075519264 11.782606 -1.9469002 0.502075 6.0279164 -5.3722196 -7.557559 4.5526605 -3.7406785 0.09967643 8.12654 5.4309034 0.6440342 -2.1642175 8.284109 6.4690733 6.791979 1.9281611 5.0957155 -1.3123649 2.2483852 -2.7908723 2.6909764 1.7817639 4.447073 3.309774	(8Z,12E,14Z)-11-hydroperoxyicosatrienoic acid is a hydroperoxyicosatrienoic acid that is (8Z,12E,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 11. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,12E,14Z)-11-hydroperoxyicosatrienoate.
71648	-1.9150006 0.14850765 0.21723652 -1.6170214 0.6127993 -4.379265 -2.174339 0.15441108 -1.1752516 0.30603302 3.949556 -4.193394 1.0952868 5.944566 4.2543 0.36870992 1.9361118 -0.1897269 -5.624015 2.9533215 -1.3055485 -3.2276857 1.2774794 -3.3889391 0.522406 -0.01768364 -0.7421261 3.5011718 -1.5225668 -0.84147835 0.19283295 -0.8654962 1.6945043 2.5050607 -0.58389723 1.6334301 -0.15745658 1.1226298 0.37853828 -1.5927594 -1.1896155 1.0913783 -0.3785248 -3.5641909 1.7067895 -2.0295346 3.5381665 -2.1265073 1.8231065 4.008534 2.9072177 -0.6214542 1.2120932 1.3823029 -0.8203277 1.9022541 -3.397198 -1.4897901 -1.5345492 -0.82693064 -2.5888035 -1.4236339 -1.015696 1.0745473 0.6581863 -2.4103155 0.5797258 -0.4129812 -0.9739012 2.313652 2.1602871 0.69543487 -0.18544109 1.1726489 -1.7710345 -2.4957497 -3.7315383 5.0927935 3.145773 3.059763 0.8796534 -2.0170393 -1.0144749 -0.36423448 0.8438946 -0.7713149 -0.53936017 -1.9422508 5.6313562 -1.3785511 -0.834575 -3.1486547 -0.11542015 0.0056636482 1.5745872 0.4074191 0.81053644 0.84920394 -2.4790087 0.017525181 0.185509 -3.59059 -3.540821 -1.16345 1.9808681 1.363623 -0.5877015 -3.5102978 1.0412803 -0.018968716 -2.0498261 -1.9144119 -1.3145614 -0.07927284 3.2019653 -1.9265618 1.055732 -1.1191311 0.69492155 2.464053 2.0086932 -0.08537229 -1.7256958 -1.1321236 4.185916 -3.8358538 2.1239996 3.0307677 -1.8148811 0.36219305 0.8312997 0.15530151 -3.7961543 -1.247636 4.6501694 3.118333 -0.6651812 -0.80243105 2.22733 2.893447 -2.4189835 -0.3714815 -1.700545 1.3526409 5.242515 -4.213805 -0.7719224 -0.6472815 -2.5134842 1.4028083 4.255557 -1.3199636 -6.6964445 1.4894769 -1.3704904 2.5674427 3.0752962 -0.02123724 0.51205134 -4.0856457 -1.9057673 -0.37234378 -0.45047858 -1.119338 4.2480054 -1.7079055 5.043348 2.3582227 -1.0149684 -2.5699112 0.38151938 0.94031966 2.9147167 -1.0016629 1.7280755 -1.5843074 1.80756 1.0467559 -2.3609393 1.4080191 2.0295289 0.003473319 -4.3372355 -1.5438026 2.5799954 -1.3528494 -3.1061661 1.2106358 -0.7512817 1.9678866 2.0889766 -0.9397885 0.724734 0.07831997 -3.2749226 -0.56849444 2.1245666 -1.7488866 -0.5483924 -1.2087803 1.6080142 -3.135609 1.8346361 0.9228938 -1.1179876 -1.1849726 -1.2462834 -0.35939205 1.8755649 1.5495105 -0.5598979 2.5764732 -0.2342546 -0.729292 2.1659753 0.17061618 -0.8046775 2.189968 -0.011065662 -1.5704577 1.500943 -3.8792248 -2.732467 -0.89781004 -3.010565 -0.7963775 2.8388436 -1.0856332 -0.6397743 -2.5752342 1.774116 4.720067 1.0365227 -1.69458 -1.7035099 0.5009681 -1.6727309 0.74290216 0.60754365 -1.693048 0.34796646 -1.1006923 -1.167343 -0.0024057627 0.52601737 -0.7993357 1.0941899 -0.7927325 -0.8286522 0.613417 -0.19312464 3.0924768 1.41503 0.6239535 -1.717854 -0.63378966 0.47147757 -2.2133245 0.079562105 -2.3519185 -0.63264346 -2.5995402 -3.0371292 2.0985293 -3.869649 -0.43852052 -0.6987487 0.70394695 -0.13268201 2.221915 0.84442514 -2.056234 -0.011748426 5.098775 4.3731413 -1.5583758 2.0482056 2.5400116 1.4297743 -0.5108444 -3.6254873 -3.3178673 -3.1088958 2.8688045 3.6276114 -2.1270888 2.45892 -0.30925515 3.114983 0.47771442 0.66598195 0.6249464 3.3645482 -1.0346627 0.7830083 -2.4871209 0.7499196 -2.1242142 1.132065 1.9777322	Flamenol is a member of the class of resorcinols that is phloroglucinol in which one of the phenolic hydrogens has been replaced by a methyl group. It has a role as a Brassica napus metabolite. It is a member of resorcinols and a monomethoxybenzene. It derives from a phloroglucinol.
11098071	-1.1394929 3.6355171 -2.3835788 -3.3066216 -1.2896423 -7.0304465 -6.49976 3.5306964 0.96012396 1.2115984 6.5835285 -8.059403 -0.14268671 10.605686 5.3693123 -2.1189358 6.313662 -0.31731397 -10.8723135 4.4997396 -3.2935169 -4.3424253 0.62668425 -5.282131 1.7704102 -2.3784995 -1.0111151 6.85232 -2.9062696 -4.252035 -0.4507977 -1.3122338 3.696918 4.12443 1.1155341 4.412296 0.81287026 2.982682 1.8995199 -0.03898003 -0.8353611 2.3303266 -0.49284887 -7.4605765 1.4950204 -2.0933638 6.684886 -2.889379 1.2252109 6.6199555 6.4263744 -1.5715173 2.1594934 4.8779087 -1.034299 0.37565628 -4.15615 -6.1531086 -3.5497985 -0.77260035 -1.5700946 -1.8507227 -1.9210619 1.9102647 -2.1540017 0.5859698 0.6767286 3.833982 0.17497624 3.911156 1.9373296 -0.37887815 -1.9160534 0.43270785 -2.4084687 -3.5048673 -7.365886 9.093368 8.001491 8.590385 0.8911982 -4.6109724 0.8814021 1.4953144 0.5271252 -1.0139798 -1.482743 -2.1434655 8.07749 -3.8598707 -1.7592012 -4.4969115 -0.39774245 1.3304262 1.8324203 0.96865547 2.487986 0.32943135 -4.339623 -0.0130820125 -2.7333589 -7.1745667 -6.2372284 -1.3739113 4.6192718 1.4229395 0.87744814 -6.6195736 2.294539 -0.6720452 -3.8045657 -1.0275522 -3.077704 -0.33457774 6.5536366 -3.0741026 1.9069988 -0.41925117 2.146751 6.5346394 3.8710515 -0.17106788 -4.4248695 -3.3963597 6.538382 -6.341564 5.923249 3.6131144 -3.0231218 2.2152789 4.2710495 1.6131195 -7.4796557 3.3314445 8.040125 4.571125 -2.1448002 -3.4588525 2.8832412 9.520187 -2.8979464 -3.1876452 -3.5761855 4.0889916 9.557387 -5.5456944 -1.1106571 1.6708436 -5.757434 0.25721526 6.9348135 -2.8911474 -12.702004 2.9714315 -3.1226964 0.8285041 4.4383044 1.3824252 1.2025633 -8.032942 -3.202299 -0.16121723 -2.3800993 -3.6066244 8.580046 -3.4049528 10.030696 5.3921213 -4.523511 -2.9073877 1.0668215 2.816221 5.441547 -1.0327033 1.441723 -0.92391455 4.6865535 2.0858057 -3.189568 1.7148438 5.555197 -1.541719 -7.183095 -2.256023 2.644638 -1.6856003 -7.1431384 4.361537 -0.21035147 1.2896197 5.052782 -0.9482327 -0.1300244 -0.48526335 -6.061465 -2.585067 2.997385 -1.2923052 -2.1154265 -1.46763 -0.45288926 -6.7422585 0.58764076 4.0549216 -1.513671 0.9154154 0.6023158 -1.9663286 5.0026093 3.4864635 -2.883473 5.3837924 0.3470788 0.38931155 3.7482133 1.7850169 -1.6966527 4.271962 -1.2327323 -3.3948998 1.4023275 -6.4915853 -6.0115166 -2.1758409 -5.721736 -1.1344837 7.809 -2.3662095 2.6219587 -5.446091 4.820297 10.186067 1.1830783 -2.7087183 -3.1965477 0.09249545 -1.3169973 1.1091547 -0.33209342 -1.4067706 0.904613 -4.8853707 -4.7440414 0.56703234 -0.02148157 -3.0499268 4.41245 0.80005366 -4.1709404 1.1948961 1.8034424 4.542726 3.723164 -2.0546088 -3.6270666 -0.037671506 2.6494768 -4.255218 2.481876 -7.7166324 -0.035673395 -4.4805713 -4.681938 4.496123 -6.700494 0.1707941 -1.6061175 -0.20195286 0.82027894 4.8523574 4.536196 -3.5626874 0.8704662 10.063121 8.546334 -3.2400663 3.922364 4.68955 1.0825756 -1.5631591 -9.38687 -5.878016 -5.248409 6.4408174 4.0835676 -4.2442207 3.5519633 -0.22926834 6.6512794 0.6192275 1.6954684 0.86467457 7.269945 -2.9594269 1.687594 -4.5530367 2.061189 -0.6815195 1.3568875 5.3638434	Methyl 8-hydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate is a member of the class of xanthones that is 9H-xanthene substituted by a hydroxy group at position 8. a methyl group at position 6, an oxo group at position 9 and a methoxy carbonyl at position 1. It has been isolated from the fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, an aromatic ester and a member of phenols.
3690	2.2477329 5.245486 -2.0560946 -0.335356 0.56995165 1.171576 -4.490833 1.3698063 -3.3044891 2.1540785 6.1443286 -2.6340911 -1.8690218 1.580291 0.1559941 -1.4987783 1.7773528 0.50547564 -4.3342423 3.3044317 -4.585257 -1.7015764 -7.5154543 -3.2144418 -3.1980672 3.2818859 -1.2881256 4.5802016 1.6498567 -3.6663394 -0.44609147 -2.8503747 1.9475777 5.4776163 4.170811 -0.07427291 1.2922726 3.5137458 0.89994025 -1.9207673 -5.1277704 -4.064903 3.387682 -0.4040524 -2.6267138 0.8402051 3.3970034 -4.332972 -2.9754367 -0.18750033 3.4853125 -0.80187654 3.5443363 1.7903014 2.3388686 2.4724255 -1.523418 0.48980168 -4.014571 -1.0105191 2.4616241 -1.4843502 1.6855693 5.9118376 0.01641035 1.3125122 1.4954777 0.4780681 0.82492125 -0.80025 0.10888669 1.4109256 -0.020477016 -0.85952705 -0.09959009 0.3710769 1.6558968 4.2320123 3.7155776 1.5173838 -3.070106 -3.0415723 0.89852977 3.3859475 0.02143041 -3.8971002 2.0039456 0.48933756 7.229966 -1.4824221 0.92834175 -0.034301594 0.12770359 -0.64106554 -5.3552074 2.2757878 -1.4411844 -1.8728434 -0.027190387 1.6565728 3.664582 -0.5177175 -5.196517 -1.5346495 1.4734812 1.8740008 0.8976218 0.41222155 -0.906081 5.1433296 -1.990226 -1.3376982 -0.3152375 -0.44721174 3.2648425 -1.4547014 -1.9395111 0.42585355 1.9088932 4.164273 0.67133945 -0.5671154 -4.616 0.16147754 1.4270313 -5.4780893 4.552258 2.5969853 0.85606587 3.89318 2.4934852 -2.0754347 -6.276315 6.2723393 4.924187 1.1755426 4.446733 -0.2574225 4.666174 0.89866614 2.4415667 0.7572556 3.6341982 2.6521344 1.1880302 -1.9120512 -3.2816784 7.6488175 -3.8798828 -0.82529247 0.61412466 0.39367223 0.5449358 -0.8550066 -0.5708116 -0.19491982 4.209 1.0728973 0.8840898 -0.62129736 -2.744514 -1.551329 -6.4990406 -1.601435 0.84158355 -4.8289747 7.2009206 3.3927536 -4.799801 0.6815604 -1.2126389 -0.4968664 2.2804165 -2.209072 0.64839345 -2.246749 1.9591352 0.24966687 -3.6068115 -1.2560467 0.8753766 2.0542006 -2.4947944 0.9559576 2.0741794 2.6461697 -0.3708949 1.1206708 0.44280702 0.6150425 4.56999 2.3662684 -0.13493487 0.71199584 -2.2874713 0.8748941 1.7014375 -0.8883604 1.5011276 0.713342 1.195657 -2.0111094 1.6351526 3.5983002 2.856471 -0.6944849 0.7961011 0.0079628825 -1.6413797 2.820614 -1.1873264 0.9626982 2.4786348 -3.4879062 4.121287 -0.82839686 -2.013873 -2.4622934 -1.3316228 2.3668017 3.753053 -3.7876563 -2.061794 -1.0974102 -1.8304454 -1.5604665 -1.5026112 -4.561242 0.23550017 0.5206456 -1.1429244 -0.9770349 1.3653443 2.4473 1.6925076 1.8088725 1.397882 2.2625325 -2.033298 1.5736451 1.4568154 -4.622521 -4.519997 2.1293712 -2.3845537 -2.67933 4.8055415 0.23026173 -5.727 -0.8178543 5.6889553 0.91386473 5.42092 2.637373 -1.042601 -0.28427815 3.0586085 -2.4958649 -2.4089365 -4.1852345 0.38197917 0.53503287 -1.3470873 0.9362032 -0.4709714 -2.8669944 -0.64325047 -1.5486971 5.1181784 0.5697134 -2.1674511 -0.43240085 1.8848897 0.8839618 7.4310727 -3.0082307 -1.1404411 -0.11125929 -3.3563547 -0.9344239 -3.5034335 -3.5085096 -2.4080021 0.914395 3.800582 -1.372605 -2.343509 -2.168508 0.58075434 0.57649624 2.0394282 0.15546024 3.1746936 -2.7973552 4.5356765 -1.8473895 1.721695 1.2958684 0.8029846 0.50001705	Ifosfamide is the simplest member of the class of ifosfamides that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by 2-chloroethyl groups on both the nitrogen atoms respectively. It is a nitrogen mustard alkylating agent used in the treatment of advanced breast cancer. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent, an environmental contaminant and a xenobiotic.
5584	0.17121693 6.5761943 -3.9955976 -2.8120694 -0.07231888 -5.408308 -7.8958735 2.4893284 -6.5986304 3.4927886 5.8346243 -6.3411155 1.0208938 8.992963 4.515796 -0.9871229 2.2287047 1.1437411 -8.131264 4.9233336 -6.0551577 -0.37972683 -2.471322 -6.0671873 -0.23963979 0.8766705 -2.1002665 9.440599 -0.7643759 -7.3580494 0.45960742 -1.6972555 -0.70754755 3.4198127 2.2497854 3.2297568 1.7716005 4.010892 -2.9883823 -0.008135505 -3.3303092 0.30663294 5.1677647 -4.2581425 -1.7775184 -1.9208796 6.477158 -4.662217 0.40029833 1.101487 5.0545936 -2.1182008 3.6167262 0.33992058 -2.7058969 -1.0243185 -0.8118816 -3.6083004 -3.938569 -1.2488446 -3.2890792 -0.13798705 0.07003405 5.138164 -0.86781394 2.3871987 -1.5336307 -1.5030944 -2.5235496 0.7005915 -0.22842377 2.815616 -1.1483744 0.09144573 -0.48901194 -2.4255521 -1.7446542 6.222867 7.48715 7.3312407 1.7242218 -0.5027124 0.9163144 3.1344314 -0.55727255 -2.6282887 4.2766614 -2.4186335 10.756381 -3.2447445 0.09899761 -4.3329825 -2.1939437 -0.45565683 -0.11441506 4.6675587 -4.274394 0.5162038 -3.9887028 1.035561 -2.6515539 -5.282519 -3.2785234 -0.56958985 1.364602 2.0368056 -1.2607212 -3.7972906 -1.1612272 2.979876 -3.3752637 -4.9818454 -5.3208303 -3.485672 6.246513 -2.9440851 2.0214307 4.2143326 -0.6439853 6.29094 2.2072144 0.8976049 -4.156321 1.951272 7.2419167 -9.805759 5.9406147 7.489667 1.6048484 3.2515473 8.186859 -1.0658913 -10.2455 2.6985788 5.321748 3.575032 -0.5464705 -2.420269 2.0326977 2.3995297 -5.3321733 1.5452552 0.4435606 2.3807962 6.7228055 -6.0300937 -1.5287588 2.3108373 -5.0594144 2.3668253 6.3775992 -7.4179525 -10.730115 3.0215018 -1.6022645 -3.5426514 1.7827089 -0.21493828 2.0130694 -5.8543305 -0.76200926 -0.5061418 -8.236054 -4.407354 1.2664024 -2.7624826 8.664302 5.479086 -0.8697936 -0.667161 -0.5766206 -0.51008636 4.584808 2.2009807 2.4788306 -4.8351045 2.9638414 2.1098533 -9.130898 -0.7848246 7.4905834 1.219487 -4.32646 -0.82058924 4.542348 -0.047026172 -5.4930677 5.89081 -4.676274 1.843291 6.9106264 -0.2953451 0.31956083 -2.703426 -3.2049625 -2.7197993 2.450428 0.13677014 -0.34593034 2.047119 5.504489 -7.5742426 2.1264305 0.32937565 2.7079427 0.93395287 1.3136384 -2.6204557 3.1790016 2.1446815 -0.4997933 5.580362 2.6161237 2.091719 4.113 1.5068755 -1.0771761 2.8672328 -2.3075175 -2.1895347 3.1702538 -8.532656 -5.3792715 -3.3407047 -7.8321443 -0.91049826 4.36012 -2.5221956 0.14561427 -1.7573762 4.483176 7.0539746 2.83298 -1.3216653 0.20948547 0.93932426 -2.556344 0.92491055 -0.36338502 -1.9157097 -1.5782868 -5.41567 -3.6286628 0.56375504 -2.9207802 -0.85855865 3.4563024 1.2494074 -4.857736 2.1502335 3.0915866 6.5576396 6.231372 0.22379452 -3.6192923 -1.7279278 3.9693968 -3.2870753 -0.49770844 -4.9591374 0.43776834 -0.21715257 -5.049108 1.9607234 -6.4204707 -0.76852816 -0.86660796 -0.6335664 2.468936 5.4887314 0.24687296 -3.7496471 -0.41594148 8.536935 10.9199 -5.0019608 1.8587997 3.9025636 -2.2241383 -4.3787513 -9.183434 -6.440758 -5.376304 6.3176885 3.7822049 -2.9461906 3.3782268 -1.2889225 4.5967097 2.070087 1.5220913 1.7497566 7.8587604 -4.6122303 1.308659 -6.9295583 1.3016764 2.1689763 2.742928 3.113065	Trimipramine is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)-2-methylpropyl group at the nitrogen atom. It is used as an antidepressant. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a dibenzoazepine and a tertiary amino compound. It derives from an imipramine.
71668356	7.388332 22.460144 5.1472597 -9.927682 7.8844047 -25.895153 -4.484003 17.950289 1.9597037 15.642662 18.085396 -17.825794 0.6542262 7.4768085 5.207108 -10.396527 7.8509374 3.4857347 -37.94563 13.3813095 -21.028112 -18.606653 -18.292784 -23.382563 -17.600443 11.63415 4.4603877 23.12114 -10.50918 -16.76346 0.51026034 -2.707855 3.1746485 18.946007 23.972742 11.189538 1.250005 26.569118 -0.92339516 6.9601903 -12.600847 -5.1389823 -5.529134 -9.098045 -24.92313 0.58985794 5.8212833 2.1865354 -2.8076606 13.219422 23.754997 2.152648 16.016958 14.586267 20.12074 -10.024512 2.799854 -1.433249 -7.269479 -15.390954 3.6554391 -18.520573 11.200619 24.471956 -1.0084281 -0.70589507 4.935584 0.70680267 7.849532 1.3051445 1.0332036 5.911929 -23.227812 12.447741 -1.4694948 3.8232572 -17.996845 13.455606 7.0014753 6.6562233 -11.975947 -9.547156 0.1362878 14.061308 2.7158124 -2.510481 13.631864 7.4654307 23.26797 -14.963697 -2.6412299 2.335189 12.285847 2.313583 -5.8192315 -1.842076 14.878829 -2.4393895 9.592834 7.6605864 13.013974 11.666697 -14.910868 -1.9253706 -6.399631 1.7350909 2.7735696 0.9515799 10.475981 26.902475 -20.357836 -0.29038358 -17.481789 -4.3221574 13.390124 -2.983614 -4.809393 4.8600326 16.864481 19.588417 24.70214 1.0740476 -27.041395 -0.2976859 14.215618 -31.431551 32.12697 21.538586 -4.17199 25.299002 20.092398 -4.2912145 -19.669197 21.150488 30.922304 -2.0804002 10.718763 2.0113747 34.47464 16.763313 -5.547336 -4.292349 5.4607573 19.25315 33.05536 -32.093777 -10.39326 32.390526 -29.699764 4.4847007 17.149792 -0.34443915 -28.235218 6.303145 -10.934939 8.015979 22.221819 26.83767 33.12651 -12.822413 -20.543228 3.2640052 -25.327492 -13.837002 13.774343 -9.735919 32.220367 18.106594 -18.021322 2.4215217 9.143268 16.69296 11.299173 -5.349227 0.042340294 -6.193552 32.27755 11.484953 -9.706006 -10.787617 2.0962243 -1.4209734 -9.025152 -1.1538426 20.362757 4.8558216 -3.2445433 -4.737377 5.9569373 3.800093 16.169792 19.420166 1.7042288 -5.7616425 -4.512174 9.464458 3.8134253 0.7862578 1.1860341 -0.5150218 -11.270437 -10.39817 14.39016 16.954317 4.0647283 -1.8519588 2.6733541 -4.2888865 12.094102 12.552204 1.2747118 5.1314864 4.340338 -3.3131342 2.26884 10.275267 -9.195564 6.5582113 18.007921 -4.2203045 -6.1333117 -3.9430017 -11.493453 11.268574 -27.782246 -7.948422 -9.661719 1.3887596 -2.2246041 2.6501968 0.30558586 13.122209 -9.828927 -8.017631 -0.47093955 2.3574097 24.705812 -4.163797 -6.539412 -5.5919747 4.404199 -1.8470291 0.5821357 -6.457209 13.009568 0.76791555 2.5910625 -10.426589 -6.4671345 5.1676364 18.266521 6.8775034 4.3590894 2.4040155 -0.8907262 5.6903462 9.011891 -24.839722 -10.564373 -6.099235 -2.0183618 -12.82215 -6.0178328 -5.1437206 9.563976 -3.656975 9.96475 -1.756166 13.838117 -8.362471 -3.9386532 3.1810112 13.169571 -0.9809807 20.805132 13.887579 -6.000989 -14.783003 5.188407 -1.2758964 -2.3870041 -5.6417904 -10.102873 -0.73728013 17.506226 -6.3093815 0.9188598 -7.870553 13.534277 -0.43977174 18.48864 -2.8054082 18.084229 -5.527011 5.281811 -20.252237 1.767038 8.485491 8.578915 9.987939	(11Z)-octadecenoyl-CoA is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-octadecenoic acid. It derives from a cis-vaccenic acid. It is a conjugate acid of an (11Z)-octadecenoyl-CoA(4-).
5459844	-0.6480729 0.4630548 0.040694416 -2.0709636 -1.3662223 -3.69277 0.4982421 1.9419743 -0.35860154 1.5742863 0.9900018 -2.4983435 0.5693995 -1.9963897 -0.2060155 -1.3248706 1.5781003 -0.31716752 -3.79089 1.2821788 -0.65239805 -4.462865 -0.9156569 -4.2572637 -0.32199275 0.6749084 1.6316473 3.4799976 -1.3203038 -3.5955331 -1.3031416 -2.188515 0.56941456 1.9135627 0.7707885 3.4011292 -0.68315864 4.4717913 0.9094826 3.9431298 -1.4313194 0.98054737 0.17144963 -0.7667227 -3.0227227 0.90250194 0.049878865 0.3183984 -0.7005153 2.6343625 2.76929 0.78974247 1.3540939 2.9379814 1.9956282 0.103504874 0.17263277 -0.67258215 0.8588766 -0.9317526 0.093809575 -2.2511954 0.80878603 2.1011932 -2.6262512 1.2938128 1.5875059 0.59124935 1.7727687 0.82667863 2.661428 1.9735019 -3.0598884 0.62752163 -1.0490724 -1.2975848 -3.7031512 0.78591484 1.3329754 1.8583835 -2.3160727 -2.7919679 -1.1643658 2.3805935 2.6591232 -1.6956972 -1.539556 1.3258502 1.754785 -0.81628186 -0.74428576 1.4024975 1.537405 2.9000058 -0.8553859 0.15661845 1.442079 -1.9700363 -0.8291367 -0.7840753 1.4186951 -0.9972277 -2.6077824 -2.3507824 -2.4805584 -0.49946648 -2.1379328 -1.2763687 0.57350796 2.7586794 -0.81797457 -0.4175997 -4.128407 -0.16517359 0.46600708 -0.21240993 1.018996 2.7217028 -0.1277665 2.985294 1.5122784 -0.09277113 -0.5907675 -1.9518481 0.46927795 -3.4044728 4.0420437 3.4175556 -0.8555417 1.9612163 2.8856819 -0.36708546 -3.894256 3.2329192 3.2630801 0.6165077 -0.43769413 0.78219384 7.34064 2.2423253 -1.136086 -0.48366323 -1.7444035 3.0444794 3.6816604 -6.015162 -1.4593424 2.0937252 -1.2656977 0.8090144 0.3263799 -0.28957987 -3.1966972 0.4613915 0.034133956 0.9394508 3.2951522 2.0048745 4.51537 -1.7836999 -5.4138727 0.93329346 -0.39764798 -2.9083805 0.29629076 -2.3099802 3.6465292 3.166675 -3.3357158 1.4711676 0.5435685 2.676663 2.5134315 1.4784243 -0.40915835 -0.039917246 5.243434 3.9821298 -2.1472502 -2.9829504 2.328798 -1.389488 -4.1385274 0.94535923 2.0881424 1.4485593 -3.9339645 0.9547068 0.1697829 1.471478 3.422225 3.2815804 1.9938325 -0.8194947 -1.1803461 0.20090446 3.4986622 2.0312655 1.0885396 -0.6111788 -4.625031 -0.6659377 0.7040229 2.3328688 -1.087807 -1.6462071 1.6838441 0.60549045 0.8601907 1.7545788 0.14991173 -0.16112378 1.0919117 -2.4610405 2.797478 0.29276288 -2.647323 -2.6832447 2.4995873 0.41172314 -0.49258745 5.1559253 -3.4989083 2.9344525 -4.0999193 1.7591021 -1.1009321 3.198016 -2.3478885 0.7318563 1.5902711 1.1971077 -3.0216496 -2.1073382 0.29378238 0.6163144 2.2214842 -0.8296264 -3.5781546 -1.1665118 1.0755724 1.336655 -1.2834032 0.05240965 0.64025426 -2.2146778 0.17771742 0.34111312 -2.4000137 -0.057253584 3.732525 1.0986557 -1.5934854 -0.14194888 -0.9370448 -0.907618 2.8229642 -0.93740255 -0.11664039 -2.0451207 0.5713788 -4.6137233 0.18491974 -0.96608907 -0.20730817 1.3185369 1.0791081 -0.18471707 1.2049707 -2.359869 -1.553767 0.28457657 3.0588276 3.910496 0.98694134 1.0229356 -2.4146056 -1.1663141 -1.1615736 -0.48824394 -3.7240376 1.9195178 1.1533053 -1.192948 0.8138509 -0.80812746 1.8850061 -0.49955478 2.4917073 -0.6151891 4.8505282 -0.9737808 1.5899968 -1.4415685 -0.08010732 -3.571173 1.9324453 -0.36464992 2.7538795 2.9818013	Triacetic acid is a dioxo monocarboxylic acid comprising hexanoic acid with the two oxo groups placed at the 3- and 5-positions. It is a dioxo monocarboxylic acid and a beta-diketone. It is a conjugate acid of a triacetate(1-).
185208	-2.2550242 3.9736223 -0.53047466 -3.0275586 1.225665 -6.087291 -7.7227283 4.2144895 -3.2672098 2.3359733 6.1009226 -7.5493035 1.0271363 10.977808 4.8870516 -3.4648945 3.0460157 1.6919988 -9.020143 4.1844835 -4.9188 -2.580078 -0.38101593 -7.154428 1.038319 -0.3192758 -1.7255688 7.2295904 -3.6759157 -3.6140792 -1.2471633 -1.2196602 3.6410718 2.1555624 -0.37165484 4.558649 2.1351821 3.1720457 0.36391684 -0.10822777 -1.8805629 1.6693616 1.4949474 -5.604076 -0.64772964 -3.4122257 8.111018 -4.25403 -0.15694933 3.9170015 6.6539097 0.36373496 2.754592 3.7621236 -2.6894464 -0.8151333 -3.5479445 -6.7975125 -4.3474274 0.036331326 -2.5527956 -1.4140983 -2.558508 2.3053904 0.39760596 1.5167246 -1.2823313 0.41127077 0.23525473 2.794552 0.7978476 0.34408173 -1.1053897 2.180732 -2.0483801 -2.4009788 -5.2591434 8.432274 5.3413353 7.4081116 1.1758269 -4.427285 2.4407206 -0.60881716 -0.86415017 -0.4668946 1.0835382 -2.2916791 7.6062155 -2.7495713 -1.2262824 -5.400406 0.59414274 -0.51169914 1.879888 -0.43055382 0.31381854 0.21372794 -5.038529 0.16568068 -3.0526645 -3.9306047 -5.230006 -2.7760658 3.370713 2.5722117 2.3565955 -6.2540646 2.6511369 1.0835291 -3.2496798 -3.433748 -5.680846 -1.723271 6.595145 -3.7198753 4.4726725 0.1956103 1.771617 6.1066885 3.2629366 -0.10940217 -5.4176364 -2.1926901 8.304555 -7.851939 4.1167126 5.780774 -0.971233 1.0727516 6.1587863 1.2016709 -6.363584 2.013961 8.028186 4.1804633 -2.8560145 -3.8909612 1.5664053 5.9815736 -3.2957273 -0.77561235 -0.5443486 4.661395 10.383829 -6.322817 -0.45514897 1.1438155 -6.6379905 1.6633681 10.090806 -5.0516663 -11.982978 1.9084823 -3.9602485 1.0595301 3.6277533 0.6268502 2.0800335 -8.120644 -2.2466726 0.43826148 -2.8016047 -4.370934 9.146033 -2.5756595 9.3086815 4.8604875 -3.2584534 -2.6245155 1.1796705 1.166067 5.7566586 -1.1312257 2.4651816 -3.2893865 5.9125876 -0.7451373 -6.632175 -0.120532826 7.9763427 -1.1052734 -6.989683 -2.4720275 4.16833 0.16939661 -6.8440294 3.4044363 -0.9463643 0.015961848 6.9885197 -1.9730912 -0.91072816 -1.8910303 -5.329412 -1.8082936 2.2916875 0.39369363 -0.8588554 -1.2581146 -0.8694808 -9.138564 0.6527876 2.949926 -0.2203078 0.5463906 -0.2595714 -1.9174109 5.9832525 2.4337702 -2.5205832 6.354675 2.627486 0.55950963 3.680876 1.9741415 -2.960338 4.556091 -0.8036517 -4.0609355 2.0404382 -9.205233 -7.209445 -3.1915011 -7.4104075 0.6034772 7.9925017 -2.8363025 1.1948143 -4.7048087 2.5016255 9.621714 2.5392718 -3.4576647 -3.4364166 -0.53213304 -0.73982334 1.0522692 0.7501791 -0.38743594 0.8749045 -6.0284386 -4.3956385 -0.84757626 0.4942082 -2.7772028 4.6886797 0.031544793 -4.954736 1.8169769 1.3567555 5.69013 4.964909 -1.4870163 -4.8009152 -0.5137571 4.2593026 -4.842098 0.17903262 -8.3020525 -0.6534952 -3.6414883 -5.5073886 5.0512967 -6.394274 -0.71283484 -2.9277642 0.23847179 0.82734543 5.5713716 2.6709151 -2.816072 1.116907 8.293868 10.720712 -3.2055738 3.4748087 5.3759127 0.83648974 -0.9571867 -8.078247 -8.359065 -6.174955 6.9791794 4.736868 -2.1776316 5.1994543 -0.6670244 6.744546 0.22822425 1.4939227 2.086532 6.901578 -2.6414905 3.2436566 -2.8628836 1.4165063 -0.8456646 0.6804278 5.6275	2-(2-(4-methoxyphenyl)ethyl)chromone is a member of the class of chromones that is chromone which is substituted by a 2-(4-methoxyphenyl)ethyl group at position 2. It is found in agarwood, a fragrant resinous heartwood from trees of the genus Aquilaria. It has a role as a plant metabolite. It is a member of chromones and a monomethoxybenzene. It derives from a chromone.
3793118	0.94570327 0.2966773 0.6673532 -0.59989566 0.272376 0.8736694 -1.162912 0.5108548 -1.861309 1.1801916 2.120111 -1.5260241 1.1058744 0.7797358 0.3565719 -0.8085427 0.22522408 0.114004984 -1.2170415 0.44106597 -1.3093132 -0.9458773 -0.9738441 -1.4241616 -0.64235234 1.2756438 -0.14002435 1.5454938 -0.94912803 -1.553122 0.7158587 -1.6934168 -1.0040296 1.2145498 1.6435356 0.41873765 0.29201892 1.3206877 0.006911218 0.4140628 -0.94306344 -1.5915734 -0.21691632 -0.60892445 -0.17053744 -0.11036838 0.50080276 -0.29499176 0.58400947 1.375898 0.9753192 -0.09600085 0.91141677 0.8823947 0.5335032 -0.4462233 0.6826396 -0.15628566 -0.8998318 -0.3465768 -0.36919543 -1.565389 0.76969755 2.36133 1.6070449 -0.0036810115 -0.13941918 -1.1625476 0.21210647 0.5889504 -0.5072546 -1.0723767 -1.2549509 0.33088875 0.06402595 -0.23466438 0.24908985 0.5255787 0.57866573 0.42844275 -0.39248854 0.64697707 0.15400378 1.4964123 -0.2533408 -0.89506185 0.4888733 -0.43248323 2.3563852 0.4192499 0.55775106 0.60990846 0.39960504 -0.4634793 0.5667165 1.1936857 0.41010454 0.54674464 1.1617253 -0.03588728 0.7219442 -0.20851898 -1.0602505 0.16978827 -0.8792747 0.7029255 0.5907085 0.2910033 0.15018168 1.125603 -0.94804895 -0.4321415 -1.4045806 -0.2981549 0.70036805 0.2381483 0.25442597 0.5241245 0.92848855 0.9745655 1.7925481 0.4009342 -0.2683863 0.37810922 0.75943863 -1.922535 1.1064683 0.9078803 0.7878902 1.5043765 1.7311283 -0.36056972 -1.3529382 1.3200662 0.56295156 0.54628193 0.85342956 0.57441163 2.1509767 0.5718537 -1.3184853 0.33901918 -0.32467508 0.31825837 0.60935444 -2.2350745 -0.13485289 0.86731297 -1.1899519 1.0638521 -0.89616746 0.13164203 -2.146424 0.041660458 0.03415151 -0.06143915 1.218588 0.9801824 1.3398725 0.0018097721 -1.4629551 0.5171612 -1.0311301 -1.3354859 1.5004268 0.47637868 0.72905177 1.4444999 -1.5408881 0.27851772 0.82420135 2.15767 -0.21867682 0.5734566 -0.66869366 -0.045545176 1.3279588 1.7469518 -1.5808917 -2.4069777 0.1553681 0.58977723 -0.61465454 -0.1339204 0.90969884 -0.2860384 -0.6178628 0.5967919 0.58446765 0.7424396 -0.34882203 1.8843801 -0.5490391 0.73160577 0.5882594 -0.22706595 0.18888125 0.0141574275 0.8402747 0.29649013 0.19430143 -0.8216447 0.9991591 1.2959074 -1.0712807 -0.54999655 -0.43580252 0.58689314 0.10002546 0.96050763 -1.1057755 0.07486772 1.0274537 -1.4763513 0.34597385 0.0469262 -1.0333577 -0.40770444 0.4015197 -0.6171447 0.32350785 -0.08371669 -1.0055496 0.99818707 -2.0579019 0.17049757 -0.12001265 0.18381396 -0.11964781 0.42981273 0.08133474 -0.023355171 0.16028975 -0.76345915 1.1394374 -0.20088762 1.2874119 -0.0743639 0.08020148 0.19503222 0.24485461 0.39253545 1.2535663 0.25120994 0.58828753 -0.17151645 0.6267381 -0.03723599 -0.90638953 0.67079175 0.73457634 0.9987531 0.7559451 0.4170887 0.18068427 -1.2442687 0.72771996 -0.8764498 -0.19834597 -0.758021 0.6778503 0.500546 -1.4984614 -1.6387906 0.6673682 0.30424684 0.5640193 -0.61279756 1.9276307 0.6493641 0.6543205 -1.6204339 -0.11782516 0.579204 0.95603675 -0.88713706 0.16226077 0.44261372 0.99965745 -0.2308776 -0.6725845 -0.55126095 -1.04547 0.83211815 2.5215237 0.15262574 0.2593913 -0.3889115 0.7566635 0.80586636 1.4845489 0.6849271 1.3916228 -1.4704912 0.17381288 -1.582539 -0.16884103 0.075417615 0.33234936 0.43029094	Diethylammonium is a secondary aliphatic ammonium ion resulting from the protonation of the amino group of diethylamine. It is a conjugate acid of a diethylamine.
57339237	6.55606 5.4833074 -2.6478908 -5.1249466 -7.1388655 -6.525574 -5.2921734 -0.4704583 0.22526291 9.394399 7.384848 -7.7908106 -0.42708206 10.755585 2.0316596 -0.33895084 8.76349 -2.7848444 -9.0545635 4.125944 -7.9095306 -9.151669 -9.366808 -4.6536965 -9.361177 2.031143 2.0835128 19.434025 -1.2396158 -6.137493 0.7897145 1.6783916 -1.5623107 6.315191 13.545337 1.720006 -1.7318424 3.973964 -4.503443 2.021772 -4.744175 0.586801 11.252881 -2.7654507 -2.9834263 -2.4317608 3.9625354 -1.4516555 -2.3569348 6.2769 7.8172216 -4.3526974 6.0024037 2.2142758 3.7310321 5.488709 1.4325824 5.0964923 -1.3285518 -1.7409871 6.0069485 -8.494705 -2.8777952 10.921158 -4.189582 0.07744393 4.182339 2.7 4.269112 -4.0424805 -2.5576563 4.1544156 -8.650431 -2.3975422 3.2694073 -5.9389095 -4.391387 11.279624 5.60317 2.5902436 -5.019886 -3.2977614 -2.5325494 7.9040465 5.2224545 -7.296469 4.1345997 -4.3254976 13.99921 -5.1333847 3.231689 -2.337583 -1.8979328 2.1088848 -3.3505151 5.688287 0.17510217 1.52382 -3.4183273 -2.739588 3.0821807 -10.69769 -9.656739 -0.5754294 3.8367825 4.755289 -8.84639 -7.303039 -4.0248923 8.380692 -8.709013 2.6946073 0.7315175 -0.76688194 6.4166894 -7.2032785 -1.9108332 0.41043282 7.649508 10.45812 5.22615 2.9269981 -1.2848549 -2.0932891 7.0317583 -14.074033 11.944783 7.35701 -5.4742274 8.735653 6.0993214 1.1612549 -13.677736 3.2487078 10.613844 2.9393866 5.064864 5.184915 13.8041725 9.217518 -8.671881 0.31638598 -0.37439707 7.9053283 1.9689397 -10.4980135 -6.3510275 6.164166 -6.231271 0.41409743 -6.0501575 -2.6742606 -10.318918 4.390412 6.382313 -3.93267 7.2023053 6.210018 9.360548 -4.967965 -9.9765 3.1806726 -6.73313 -7.153086 -11.176245 -3.946136 8.290847 4.035848 -5.7294455 -1.3098354 -0.44268715 6.8774347 1.0422992 3.3179007 -4.530058 -4.7329693 1.9200569 11.757808 -3.483574 0.0009957403 -0.8406954 6.2059507 -9.136448 -0.61956227 5.9549885 0.5631323 -3.1362019 0.78699553 2.6971412 4.302362 7.527357 10.13093 7.5167556 -7.26704 1.0552785 2.6031988 9.433575 0.82251066 2.7948573 4.7384624 2.893103 0.9936639 7.541169 9.504476 3.4781246 5.141609 5.243488 -2.0798478 1.7297847 6.2243648 -1.2813773 -1.5211169 -5.561704 -7.0931306 3.8715026 2.5699644 1.6136904 -5.3249664 0.57160157 1.7697395 5.5731554 -3.8014958 -6.1388807 2.4748015 -2.6248813 -6.301668 -3.3111544 1.3505995 -1.5695797 5.747806 0.34527475 -0.16096294 3.9096615 -2.9977398 4.5538745 2.9422288 4.6290927 -0.8593631 -0.84224284 -9.816837 -6.094357 -0.87359214 -4.8705935 1.7875936 -5.474203 0.661505 -0.17329158 6.317852 -4.1469207 -3.2957058 4.50237 1.8282249 -1.9811196 3.3344 -0.5603473 7.10308 6.7704864 -5.449088 1.1903914 1.5675673 -7.1887994 -0.5899967 -5.346529 1.2745231 -6.2617507 -1.0851438 2.6165385 -0.3008922 7.533493 -0.4162087 -2.4399674 -2.7831888 -1.9928262 10.055995 7.9790115 -0.9781907 -0.69995433 -1.2167306 -1.971922 -7.332768 -13.205954 -0.81740254 -1.4007744 -0.07345715 2.618127 -8.892812 -11.004852 -2.3283823 12.241522 5.1358013 6.448296 -0.36326653 13.337015 0.1733346 -4.6524663 -15.04463 0.9386846 -2.3713543 2.166309 6.418429	4-carboxyzymosterol(1-) is a steroid acid anion that is the conjugate base of 4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4-carboxyzymosterol.
46906065	-5.4175105 19.12683 1.700312 -40.245003 -4.7431765 -40.600056 -3.6282399 17.552916 -20.074257 4.707443 18.582344 -31.020226 3.7510343 -13.320414 -3.8788483 -22.347359 -0.25570348 -4.8322697 -31.86864 18.58739 -34.945816 -23.952684 -10.099049 -35.370113 -13.802668 8.443615 23.516104 21.105532 -17.470194 -31.897125 -0.5908887 -19.441526 2.419767 31.663757 10.969071 25.72507 -1.1958492 21.635187 1.1033703 41.46078 -12.936721 0.5098516 -7.924384 -8.215615 -42.368633 -5.4573135 6.625217 9.992054 -13.219292 30.97619 30.145424 13.629944 5.9610033 25.704542 22.695995 -5.3271055 19.0236 4.407173 -3.8640125 -9.242398 0.2120343 -17.609425 27.874868 16.465319 -23.79287 19.203024 23.354652 9.322919 2.8270383 5.3974037 2.922774 26.49578 -33.26665 2.8328288 -17.867203 -3.1412623 -23.901638 -3.2247505 9.666091 29.344671 -32.654755 -24.007118 -14.251172 24.795948 21.820848 -18.777794 0.057213157 19.020668 28.40289 0.3894815 -4.54993 -1.3496091 -4.2521067 23.019424 -1.5178733 8.0578 5.4973974 -4.256357 -22.032953 8.67015 8.562829 6.0642033 -22.110699 -21.92936 0.8755328 -12.78141 -18.236206 -3.4247396 -3.0543861 30.756315 -28.500822 -22.52524 -31.098661 6.119274 9.646291 -11.676111 11.30788 26.647974 8.082512 28.373856 14.620322 -4.402096 -20.080458 -5.3092647 24.457937 -34.522514 43.99184 45.98955 -5.002901 14.145749 45.90378 3.755576 -33.514843 29.7655 27.80693 -8.278557 -14.300521 -9.060452 54.601616 1.2250814 -8.529942 -15.778097 6.48844 29.792162 40.737583 -50.226364 -6.6578474 19.333223 -30.064035 -0.737704 13.382198 -9.390491 -29.15855 15.098627 -3.1629686 -5.352613 30.409924 15.33489 33.196907 -20.486221 -43.047535 -0.08594878 -16.418842 -28.734938 14.041077 -28.853683 49.60231 18.509228 -26.197523 1.6263843 -9.903085 23.350016 13.920492 7.583579 -1.224746 -18.905207 50.711308 42.63292 -47.8992 -51.817383 31.880474 -8.617315 -22.814137 21.83043 26.77343 14.906795 -18.569578 10.748953 14.2789135 27.014866 35.621567 25.723055 8.635138 -21.122303 -13.542899 -0.06836205 21.92275 15.907311 7.7665358 -7.680256 -21.339779 -20.829739 10.719099 26.987185 -7.5824456 -11.632899 24.133196 15.859614 23.556538 20.975615 6.013567 7.3106217 7.094427 -7.840998 18.109823 15.76941 -35.89515 -1.711381 18.256615 1.7522646 5.2326293 11.64193 -27.034786 13.153837 -41.833797 7.6898556 -3.0778303 15.365635 -27.514109 18.325605 2.8457046 12.868838 -34.21485 -17.146538 13.001386 11.923365 18.64572 -0.8027005 -7.4118543 5.4259725 16.701048 4.063835 -4.5027366 -5.95117 10.946921 -19.455303 0.72597003 -4.63965 -25.38746 12.63 36.172447 16.191572 -0.3298586 15.441557 -18.447317 0.45679003 36.35304 -11.160221 10.036375 -10.242675 7.4722476 -28.399178 -11.2500925 2.975078 -0.43014693 6.266952 10.304712 17.217096 28.817636 -17.194424 -6.16425 -1.8105594 15.470451 26.290264 35.87474 -10.677472 -5.6503224 7.652024 -11.611689 -4.3434467 -29.531765 3.2790174 -2.045677 16.753166 29.853697 -0.06671843 5.262926 4.4517894 19.303274 -10.473228 46.275875 -6.615049 27.562283 -19.957794 -8.337381 -33.997112 5.9959188 0.7515942 23.48981 16.319256	Ac-Asp-N(6)-(4-bromobenzoyl)-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-bromobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
3082089	6.893374 5.528229 -0.5555067 -5.363525 -4.0721045 -8.135315 -4.1659575 1.2022519 1.2361596 9.71839 6.3184543 -9.677175 -2.639971 9.689065 0.8080101 1.5525533 8.601147 -3.8332832 -11.982485 6.546562 -9.675384 -9.429364 -9.590764 -4.035535 -10.858872 4.2961216 2.9933286 17.590672 -1.6090285 -7.2637544 2.1711588 1.7500982 -3.3800511 7.8542137 14.5727415 0.5773761 -3.8983843 6.1360273 -6.9678717 1.2381039 -6.65291 -1.0458794 9.736199 -0.56714976 -4.517281 -2.3212125 2.7820632 1.260562 -1.4277635 9.16252 5.526799 -4.2540336 6.7549853 -1.8584448 4.2565174 4.0044 1.2801433 7.8526635 -1.2941581 -1.7582843 5.73917 -10.106738 -0.43372446 14.204326 -4.0912623 -2.3873746 3.5831792 4.9177003 2.5061176 -6.0907965 -6.1937575 3.8196456 -8.026283 1.053532 3.2906244 -5.968196 -4.4779654 11.016772 3.9007318 4.313777 -5.572628 -1.2769498 -1.5923972 9.346251 3.379552 -8.414921 8.184312 -3.6502976 16.145021 -5.286704 4.910105 -1.4774489 -3.0092807 1.4373267 -2.6962318 6.3068995 -1.315906 2.1397576 -3.7781725 -1.5151674 2.9009361 -6.2989874 -10.028949 0.27185228 5.7927175 5.446828 -9.637846 -4.6049247 -6.0311 9.973064 -10.46089 2.304653 4.96641 -0.8960726 8.187763 -7.993037 -1.74558 1.8565613 7.772514 9.815474 6.1520653 4.709289 -7.107507 -1.5987377 6.3602743 -13.515509 11.90622 7.1945024 -6.9940886 7.4682517 6.113506 1.4552081 -11.75568 3.9993482 9.44809 0.98392695 6.458358 4.2821407 12.17306 6.7987056 -9.035103 2.128918 2.1191587 5.5678797 3.8744228 -6.989969 -8.249063 8.8712845 -7.219622 1.4045241 -2.3807378 -1.3827727 -8.855113 3.5823872 4.9431114 -2.804742 8.750149 7.223975 10.122012 -3.222188 -9.9977865 1.1697837 -8.283469 -5.8627605 -11.634781 -2.2541847 12.044184 4.119649 -6.8399267 -2.14111 -0.76265514 6.650812 1.0267353 2.0442197 -4.4378147 -4.0581937 4.179467 12.56834 -5.82253 -1.633381 -3.4741 6.3023925 -7.3635054 1.5233817 6.429343 1.1465042 1.0597266 -2.3637514 4.5012655 5.7253675 8.331263 10.302291 3.6428504 -7.555648 2.7203174 4.4772444 6.081447 2.2869422 3.986926 5.2032685 4.539759 2.7586634 8.033842 8.678591 5.9062543 3.6318495 2.6842058 -1.0717951 2.2620618 6.538916 1.1161406 -3.129888 -7.7274656 -6.713444 -0.73066914 4.05408 1.3965304 -3.503923 0.8689728 -1.8515458 3.4582565 -6.2473426 -4.2413907 2.687358 -3.1091354 -8.1479025 -7.7670355 2.0739439 -1.4156404 8.429716 1.2801753 -1.5976187 3.0490634 0.43201423 2.9677362 2.855885 7.191368 1.0189314 -1.9116791 -8.865177 -7.59782 -1.4340017 -2.3264923 1.8121358 -2.5911672 1.722841 -2.7558994 3.633446 -3.5587053 -5.021271 5.1241484 1.1705569 -2.6279573 4.266757 1.135722 7.0852513 5.6932573 -6.6182065 -1.6556131 4.5333 -6.5475903 1.0844787 -4.015467 0.7020102 -2.3755925 -2.5662458 3.500699 -3.1436906 7.7658625 -1.2949828 -2.4895954 -3.2775805 -4.2703705 4.0169477 11.503759 2.1867812 -0.7952939 -3.9436986 -0.5485798 -6.9938498 -8.268501 -3.7027323 1.2091417 0.24292228 3.1795483 -9.258293 -12.9509 -3.0050135 11.65698 4.75304 3.4224138 -2.0315223 15.056874 -1.6630284 -4.529499 -15.548896 1.0179656 -2.6554072 3.1290073 5.7800717	5beta-cholestane-3alpha,7alpha,26-triol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 26-hydroxy steroid. It has a role as a bile acid metabolite, a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane.
11556022	3.0489135 13.450669 -3.8779545 -5.791777 -5.1897593 -11.663645 -12.50186 3.737172 -0.572419 9.775764 12.197389 -7.443983 0.7169516 14.177542 6.748381 -3.1921256 14.536668 -0.24522495 -18.527954 8.458764 -4.8342075 -12.730761 -7.7328944 -3.4890878 -8.176617 -3.2120607 -1.3325657 17.195597 -1.0493221 -11.010091 -0.19281355 -2.7181966 0.49025756 7.292849 9.794382 3.4253924 4.106554 7.2947702 -1.4770457 -0.51066023 -8.146378 7.969538 11.480354 -7.284587 -3.7449687 -7.1717706 6.007365 -3.6672413 -3.9164329 4.954943 14.750686 -4.7502337 7.3732433 2.8575883 1.9728075 5.095714 -7.3620095 0.26311874 -5.8312044 0.64829975 7.6404815 -6.119874 -4.0251937 13.4682455 -4.6633964 3.0059168 4.147025 3.4109623 2.4394276 -1.2979827 -4.9489064 4.265646 -9.76137 1.6347669 0.8094654 -2.253377 -10.719704 15.635397 7.1478696 13.4645815 -1.5956522 -3.9395266 3.339283 8.768212 -2.7700539 -7.961532 4.193089 -7.5626445 17.172058 -4.487793 -0.9214754 -5.983671 -2.3868043 3.2058055 -3.581474 3.0836833 2.0001523 2.9115512 -10.133777 -5.1025996 -0.38020423 -11.203226 -11.324125 -4.1125584 8.993545 5.0065956 -2.1764169 -13.547517 -1.5493839 6.532229 -6.3320513 -1.3192866 -2.1888595 -4.447034 12.611817 -6.9600825 1.4381104 1.9477777 7.160042 9.981368 2.2216034 -1.2309152 -6.2409434 -2.7615044 13.698424 -15.835617 12.55415 7.0240026 -0.7107186 7.3743143 5.813446 2.6856012 -14.216483 4.959755 14.960659 7.3150034 -0.14371033 -5.347357 8.433782 13.261702 -2.3668513 0.37261924 -1.2031434 4.324249 11.374018 -12.77476 -6.756397 5.738992 -11.745891 -1.3306932 6.2297525 -4.9529524 -18.192537 5.067179 3.8594873 -1.1237158 6.9802785 3.8610108 7.974584 -11.82703 -5.869081 3.5652323 -4.6080475 -5.1132045 -2.3258717 -3.2537413 20.862343 7.202113 -12.370641 -7.399996 0.24316753 5.0995064 6.7685556 2.08388 -0.7622588 -6.0673985 4.196973 5.38277 -5.235943 2.344382 3.516059 1.0435923 -14.465011 -3.7093837 5.1276107 -1.0261611 -15.46064 5.1731086 0.15117767 1.1413898 15.54179 2.4383771 1.9130042 -4.817516 0.14709951 -2.3753104 14.192961 -1.1483732 0.96718824 3.3287807 1.2605876 -9.642982 4.0809965 11.48651 2.4709492 5.112092 8.287501 -1.954439 12.189352 9.196487 1.9798207 7.106685 0.92215794 -6.1900315 6.5524774 2.4607787 -2.9379318 0.2506472 1.6868386 0.52083457 6.896784 -10.858987 -9.443748 -2.0155828 -7.034946 -4.29308 3.3427672 -0.5614327 4.8235126 0.84864426 3.0108922 9.515947 6.6489506 -4.609343 -1.2352169 3.1032968 -0.64649665 -0.59439385 -2.3900192 -8.8567915 -5.02055 -4.184319 -9.363145 2.632298 -4.472402 -6.6923513 2.7197511 3.6318736 -9.253443 -3.5899885 5.254753 7.1435194 0.16138051 -1.1260012 -3.1347897 7.2465525 6.443339 -5.8041563 1.3413861 -4.2215247 -7.2930374 -2.0029256 -8.761662 0.2578544 -10.195091 -5.2333198 -1.2235248 0.5067849 4.525541 1.7142241 1.4957029 -4.522575 0.4940081 15.482506 12.448612 -6.1138115 1.0884125 7.325827 -2.0669436 -4.571949 -17.183922 -9.006278 -5.385872 10.147367 3.2509046 -7.1360497 -3.5188725 -2.5756822 8.23248 2.3382313 5.4508333 1.1340268 16.226131 2.2355845 -0.79681444 -13.317108 4.9599953 -2.988718 2.3196468 12.447101	Scutebarbatine D is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester, a butenolide, a diterpene alkaloid and a pyridine alkaloid.
56927809	-0.7401756 4.2256174 0.53829646 -6.29658 2.7054694 -8.499692 -2.95209 3.5047796 -6.632367 2.8564186 6.461473 -7.020606 2.3779206 -1.1807053 0.4491041 -3.3877842 -0.6784561 0.19214883 -7.8203654 4.575697 -7.443108 -5.173567 -1.6654012 -8.952937 -0.790408 2.8862793 3.3532429 4.1478944 -3.831911 -6.2003555 -0.72573286 -3.8257678 0.88867843 5.417006 1.4226402 4.3708506 0.09906529 5.33669 -1.0350876 7.310924 -3.6317718 -0.8399432 -0.235455 -1.3569522 -6.7350154 -1.235938 2.7992885 0.92163897 -2.6066403 5.4161067 6.037372 3.7856169 0.5936954 3.131462 1.6320155 -1.3872997 1.8862513 -0.76167107 -1.1879474 -1.7428579 -1.99767 -2.435436 5.1981006 3.4862869 -2.5690129 2.663264 1.9519631 0.56952035 -1.673454 2.082606 0.4657849 4.1097975 -5.2838273 1.2086163 -2.980712 -0.74663305 -4.031212 1.2192277 2.656311 5.3950505 -3.9837322 -4.595541 -2.0840158 4.0592775 2.917597 -2.908869 1.5441538 2.2679236 6.4723563 -0.16727442 -0.64634144 -1.568713 -1.8908408 4.552287 -0.084759235 1.2662007 1.0310367 -1.0112002 -4.4949946 2.6804662 2.4685042 1.5036207 -4.1943374 -2.7327836 1.7296226 -1.4327137 -0.8580542 -0.6722915 -0.02723772 5.2133975 -4.7501097 -4.706968 -6.2830825 0.19410145 4.3353744 -3.1683142 3.8025684 2.837135 1.3165234 5.5944557 3.2729852 -1.375029 -5.827252 -1.2150404 5.3304634 -7.3271003 6.4988117 8.155923 0.9437485 3.3800595 8.802856 0.43178445 -6.8959327 5.157508 6.234473 -0.8261624 -3.0813198 -2.9173198 8.478255 0.92455226 -2.2493155 -2.097128 2.4833765 5.4682436 10.69061 -9.182594 -1.5146173 4.8433533 -7.518365 1.5219109 4.969172 -1.8305355 -6.270152 3.5968475 -2.4797854 0.2657088 6.408664 3.1477375 4.462883 -5.736161 -4.9295273 -1.4558547 -4.108281 -5.2288203 5.5003686 -4.908376 10.325794 3.928841 -3.967176 -1.8116336 -2.0736344 3.4218864 3.3229427 0.6077104 0.61148643 -3.1540816 10.559426 5.3918357 -9.499018 -7.997154 7.1293187 -1.8850183 -4.5127497 1.6875762 6.6795197 2.3080308 -3.5450525 0.47360134 2.2453895 3.6938589 7.3129826 4.1603856 0.33691907 -3.1754386 -5.244395 0.80951846 4.8310804 2.5319707 0.9065658 -1.4987302 -2.9992778 -7.5446014 3.8172376 4.6599236 -0.28432608 -2.693817 2.788529 1.4635606 4.704893 4.0065684 0.57182014 2.5161235 1.7952087 -0.5879917 3.6272194 3.8817704 -6.580449 1.4818187 2.2108307 -1.8919159 1.7090083 0.48775554 -5.5184064 0.916445 -10.778086 0.81171995 -0.8321414 1.2035455 -4.5606136 2.3802936 0.48502392 5.308374 -5.117564 -3.9199915 0.75301814 2.008296 2.4817836 0.20187187 -0.16144627 0.021630287 4.158366 -0.88182056 -0.2462599 -1.1242721 1.9645212 -3.1177733 0.6011885 -1.8112823 -4.8814983 4.200018 6.0120044 5.808832 0.7349065 3.046582 -4.651646 0.63042504 5.7179747 -5.096134 1.3946786 -2.6950302 -0.13844983 -5.4024987 -3.534624 -0.4641513 -0.062076032 -0.3495735 3.1945148 3.8722682 6.32345 -0.8943735 -0.9812369 -0.89272225 2.245005 5.254458 7.7455735 -3.369762 0.1848934 2.0716503 -0.7067192 -0.7281875 -5.474304 -3.645754 -4.042694 4.2154975 7.3089514 -1.2709074 2.8705528 0.9698048 4.5191607 -1.557611 8.608375 -1.2944907 5.8655176 -2.5829632 -1.1905949 -7.672945 1.614351 0.7783067 4.380288 3.8482614	N(2)-[(R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-cysteinamide is a dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-cysteine derivative.
12100555	-0.7636181 2.3919213 -0.48702276 -1.803851 -1.3799239 -4.816539 -0.3994211 0.087129295 -0.46573472 0.71147054 1.2358904 -2.8826742 0.38891953 0.42081085 -0.38655537 -0.6457888 1.2473472 -0.51161736 -4.936416 3.233726 -1.5690894 -3.0423539 0.2530593 -2.9071946 -1.8045179 -0.96481603 1.176593 2.748852 -1.1159194 -2.3555164 0.07690494 -1.7549267 -0.38791305 3.062411 1.494756 2.2347102 -1.276519 2.8906705 0.6487614 2.7412658 -1.1631925 1.5552641 -0.48992485 -0.74222314 -2.3282034 -0.98170817 -0.23212355 0.3260551 -0.21894602 2.9543865 2.4442546 0.85442793 0.9796645 1.985633 1.4701048 0.3896222 0.8561279 -0.11464931 -0.30246618 -1.4112897 -0.56109744 -2.6130438 1.4463377 3.2264674 -1.8366497 0.638422 2.0458188 0.8089671 1.159905 0.7449829 0.7528801 2.1348054 -2.2709877 0.8348694 -1.2400229 -1.1614761 -2.9384956 1.6898322 0.57603467 2.796038 -2.8203027 -2.2632897 -0.8628121 1.8986063 1.9829125 -2.623905 -0.9533863 1.0332009 3.0945442 -0.12560365 -0.7533352 0.46013448 0.15588675 2.3395011 0.21449499 1.4465148 0.56000656 -0.62928617 -0.71205956 -0.8087455 1.3104132 -0.81713116 -2.1357853 -3.0428 -0.4512688 -0.1239458 -2.0885289 -0.8482827 -0.6963149 2.0434098 -1.4474431 -1.4564173 -2.791144 0.4195646 0.6093612 -0.6295686 0.48011905 1.9014531 0.6044026 1.0009875 1.4271842 0.7109864 -2.0722625 -1.3210554 0.7772807 -2.5156522 3.620963 2.7522137 -0.8266486 0.7136105 2.6813412 0.6544326 -3.1054964 2.5209227 2.4627175 0.004343518 -0.7269456 0.6241176 5.5598354 0.9475139 -1.7660433 -0.31034008 -1.4853901 1.5977988 4.322841 -4.7369184 -1.1572379 1.8382133 -1.1397164 1.1211076 0.54423726 -0.13379024 -3.7965722 1.5836015 0.36076242 1.2356266 3.2790234 2.5314312 3.746562 -1.1496396 -4.6108856 0.6054891 -0.4299495 -1.8347986 0.5647702 -2.1044846 5.639038 2.1829622 -2.8980565 1.0959097 0.7184694 3.361513 1.4845842 1.3066899 -0.27883905 -0.29751104 4.758859 3.77667 -2.3151064 -3.5964315 1.6505955 -1.1724164 -3.0066957 1.256185 2.2077994 0.34958628 -3.314904 0.9808894 1.9691135 2.21903 2.9346578 3.015407 1.2373075 -1.7805852 -0.355854 0.27541918 3.0279534 0.85098875 0.80782646 -0.6484854 -2.1949775 0.47347826 1.2173346 2.4870486 -0.10039613 -0.4600077 1.1846261 1.493659 2.3304582 2.4631062 1.2608212 -0.2937128 0.098507985 -1.1543673 1.2775378 0.4303523 -3.1216607 -0.8766551 2.6476026 -0.14957906 -0.25417045 2.0959222 -1.2162055 2.6882393 -4.226776 0.23090433 -0.8565611 3.013353 -2.007779 1.3610712 1.8939471 2.069146 -2.0342698 -1.4761201 1.0612955 0.6239316 1.3503135 -0.12381986 -2.5589292 -1.0408845 0.24275982 0.981013 0.122558996 -0.46137887 1.3408824 -1.754018 -0.6962326 -0.59280384 -2.4229088 -0.36945802 2.293658 0.6730975 -1.133137 0.5238877 -0.31780207 -0.025039762 1.5313804 -1.6640104 0.1057674 0.35322922 0.23646699 -2.8307824 -0.33759445 -0.6979609 0.34053686 0.8394457 0.7010917 -0.23834042 1.6656767 -1.7941165 -0.23923974 -0.33937013 1.2287648 1.8743614 2.4875228 0.6666046 -1.0078845 -1.4067596 -0.1245915 -0.7903986 -3.436285 0.67924386 -0.42939174 1.2078449 2.7189634 -0.34895054 1.2533727 -0.3574554 1.821479 -0.8505603 3.6261668 -0.9165401 3.2421558 -2.8113894 -0.8177866 -4.0364494 -0.4180114 -0.74986744 2.4614758 2.5177207	1-methylester malic acid is this compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. It is a 3-hydroxy carboxylic acid and a carboxylic ester.
7102	-1.4269133 4.5297713 -1.906399 -2.032952 2.5293882 -6.0166645 -6.2718835 2.5908182 -4.300023 2.3666892 2.7956054 -3.8581982 0.5731788 4.5981774 2.937424 -1.8984942 0.9907151 0.22329044 -5.6422515 2.7760043 -2.9935935 -0.075039834 0.00187774 -3.812806 1.57889 -0.9652519 -1.9610863 3.5751503 -1.5630176 -3.077084 -1.6882746 -0.022970669 2.167193 1.502548 -0.6840496 3.3739164 1.4394192 0.8096412 0.3422261 -0.44808933 -2.0257025 2.9495604 2.7649727 -1.9054672 -2.592653 -2.0088782 5.8280964 -2.5790198 -1.0919089 1.5931339 4.8791738 0.44503385 1.9118773 0.92404556 -3.2784386 -0.98178226 -2.4102464 -4.8829703 -4.1994457 -0.53404677 -0.14988303 0.35247803 -0.3537892 0.12894514 -0.5752061 2.948042 -1.9124742 0.16617233 -2.2382045 3.104082 0.35970834 2.2225542 -1.1529546 0.863677 -0.9742696 -0.5221399 -2.4475398 4.58722 3.5728853 4.7904854 2.678336 -2.448955 1.5449933 -0.4396247 -2.3786488 -1.0829513 1.6140611 -2.3140473 4.9389644 -1.491941 -1.1494871 -6.8978977 -0.30720362 0.3342737 1.0592757 0.31166163 -0.68840957 -0.77139175 -5.7003403 0.07323165 -3.1787047 -1.9349012 -2.5792918 -1.5822735 3.2986953 0.9031487 0.6664459 -3.7807062 2.0903556 0.30155173 -2.8133428 -3.6460402 -3.0929017 -2.4538946 5.625893 -2.702516 4.006594 0.8540655 0.3556993 3.8638637 0.24266455 -1.3633853 -3.7784407 -0.13783251 6.003504 -3.3219907 2.03951 4.0201616 0.33030632 -0.25101313 3.9818833 1.3990899 -3.8497012 0.81713206 3.4167848 2.1673107 -3.000812 -4.0414295 -0.83340365 2.4481385 -0.027766027 0.2214811 0.2555392 2.4748573 7.9027276 -3.4253707 -0.6270897 0.79294026 -4.7557406 1.6738335 8.65343 -5.370302 -8.232521 1.1484355 -2.7174008 0.68303144 1.3334582 -0.5335462 0.46468848 -6.5356126 0.5975379 -1.4751039 -2.5549428 -1.8297955 4.785119 -1.3987147 7.548248 2.4265952 -1.1185805 -2.6477954 -0.5183294 -1.8353682 5.0502844 -0.77559537 3.5268424 -2.9688027 3.1872756 -1.6133544 -3.8803225 -0.43304682 5.9522977 -0.3501422 -3.6565616 -2.349211 3.2046926 1.4707726 -5.387569 1.2796445 -1.3117762 -0.20217292 6.077922 -2.8572195 -0.6085142 -1.8785837 -5.2391963 -1.6746536 2.2922497 0.2547433 -1.0227896 -1.2353262 0.87782687 -8.208923 0.742797 0.82183874 1.5791543 1.4504976 0.5440551 -1.8138572 6.2099957 2.1414876 -1.3909702 6.9255166 1.332632 2.4675705 3.5643115 1.4848294 -1.8568647 3.1304557 -0.76737356 -3.9585485 1.7532167 -8.193779 -4.884701 -2.8129134 -5.3583236 1.0018678 5.166668 -2.554011 1.2539103 -2.7313564 1.3147637 7.4794006 1.9612141 -1.0842216 -2.890446 -0.04189215 -2.2209811 -0.47139952 1.5979918 -0.9285284 -0.2577922 -3.909742 -2.4948237 1.1493907 -1.9917868 -3.1574311 2.9971871 -1.3444396 -2.9951673 2.5664287 0.36426044 4.3887086 3.3231845 -0.715796 -2.1784809 0.9404284 2.8979304 -2.8706203 0.13748455 -5.4586554 -1.5197192 -1.0605657 -5.248806 3.5775268 -4.6399465 -2.0186052 -2.0589566 1.1485097 -0.38047308 4.546686 1.5464159 -0.25656283 0.8293121 5.1302032 7.4889297 -3.4050295 3.1947584 3.9175541 0.32745814 -0.15117046 -3.8498483 -6.4778733 -2.3647041 5.8663397 1.1903198 -2.3173347 4.2692437 -0.5098599 2.5998135 -0.71690893 0.8094114 1.2875617 3.9660146 -1.8745426 1.7943311 -2.5139136 1.3266615 0.6985129 -0.89701605 2.9237673	Biphenyl-4-amine is an aminobiphenyl that is biphenyl substituted by an amino group at position 4. It has a role as a carcinogenic agent. It derives from a hydride of a biphenyl.
51351737	-3.2942772 16.172644 7.5559793 -2.438224 1.0269816 -35.12493 4.316732 -0.29138058 20.083147 6.594517 0.81820077 -9.332008 -18.253874 15.843417 8.448272 -2.7130642 9.8381405 -12.5478945 -44.046406 20.91232 -12.964104 -25.06925 -18.645447 -8.116606 -17.022356 4.8340454 1.6451302 11.999865 2.679527 -9.620111 4.5352764 -2.8417916 2.8020277 14.55182 32.16218 -0.30065036 -8.269005 18.432066 1.0726235 -1.3611598 -19.859797 4.985452 -5.8171244 -1.984071 -6.630695 -0.78599936 -1.4685061 11.066708 -1.1738052 34.824318 13.426049 -5.0988474 16.94576 0.14412823 26.415066 0.28865147 -6.404767 15.71405 -9.319117 -4.2096677 6.0240593 -13.477066 3.327581 13.492721 -9.368867 -0.42648345 7.2808437 8.051321 0.21827887 -12.471254 -0.20355767 8.815559 -18.04484 9.438867 0.34403354 -9.978824 -28.56473 21.046614 -1.0285423 5.9347672 -16.132713 -11.114739 -7.4590673 4.6717033 8.212956 -3.0439458 16.979113 5.305449 15.410892 -6.753544 -2.6080499 -2.3934076 -1.0999581 2.7081163 -3.405653 -6.785653 14.170025 5.065972 3.9380796 -5.830421 18.12461 -0.9621513 -22.351673 -1.6394968 14.978168 6.5829306 -0.77893186 3.4393268 2.9801817 8.517749 -14.073743 9.091586 5.9845896 -3.929416 24.947084 -15.316707 -8.306864 7.2758117 17.988546 12.114272 17.229862 6.8044634 -22.964745 -5.574835 9.4142275 -34.208477 28.48685 14.8780365 -21.34775 13.693779 0.67684764 5.63357 -20.529127 27.627722 37.610374 7.620186 10.55936 -4.791541 26.357016 22.983013 -14.995085 -0.2214553 6.093079 6.9716024 37.423374 -12.315499 -13.128833 28.927044 -23.182947 4.7573714 17.092651 7.859371 -18.134636 5.4983377 -2.2406533 11.055914 32.04964 18.281223 33.06647 -9.086426 -28.620558 2.8038104 -15.568825 -0.59240437 9.601666 -4.5143204 48.97737 11.672192 -18.347803 0.29851556 15.689485 21.163282 12.2179785 -4.2505507 -6.469097 0.8524938 21.980307 19.633991 -4.5235734 -3.0530791 -19.188892 3.1112683 -17.135984 -0.2580856 2.7124138 -6.743906 6.9242454 -12.285138 6.521895 -2.3350506 11.1086 12.2517185 4.615165 10.291975 1.8951409 11.702737 3.9754515 1.1507843 1.9968811 3.1462526 1.3161137 -1.9560167 11.636071 24.042646 11.732811 -0.111449316 -6.0191464 1.3763386 0.37605703 15.634043 3.6608033 -4.340571 -14.040075 -6.58949 -10.708709 13.469783 -2.3833148 3.1775131 10.418197 -10.94209 -5.645308 -4.9332495 0.9318991 17.304152 -8.64243 -17.817245 -16.690193 4.8809233 8.280868 6.0291605 2.2752447 6.4454894 4.379428 2.6588223 -4.878409 0.16417548 20.743587 -1.4828988 -23.803171 -10.405682 -5.964371 -2.9971006 -1.5363324 -3.5395384 17.563955 4.393299 0.7959487 -12.054153 -2.968679 -4.890226 6.727521 5.4813166 -10.362687 10.023392 12.714618 13.129468 -0.13933063 -26.117619 -10.493951 9.561045 -14.292744 -9.31378 4.9604874 -1.4518678 5.8931255 -6.5505238 11.872572 6.6757207 15.594074 -3.6296456 1.550561 1.276947 1.0697225 -2.9352338 27.755268 25.192247 -2.8648663 -14.413687 10.639253 10.343329 2.7337956 -7.4950123 0.85335577 0.8184283 17.070518 -15.278365 -9.755128 -9.194793 20.314293 4.7131577 5.526408 -10.745056 28.911325 -5.1149845 6.291185 -24.870613 -5.9062376 -6.2457747 12.902214 6.9426384	Beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-3-O-(2-glycerylphospho)-beta-D-Gal-(1->4)-beta-L-Rha is a tetrasaccharide consisting of beta-L-rhamnose having a alpha-L-rhamnosyl-(1->2)-[beta-D-glucosyl-(1->4)]-beta-D-galactosyl moiety attached at the 4-position with an additional 2-glycerylphosphate group attached to the galactosyl residue. It is an oligosaccharide phosphate and a tetrasaccharide derivative.
45142499	-1.179063 1.9953585 -1.7704896 -3.1273987 -0.63228625 -4.332232 -2.2136097 1.3339373 -0.66930103 0.4661153 5.793094 -7.4880443 0.6831325 7.150543 2.3701272 -0.5273086 2.1078064 -0.877404 -8.775149 4.5741158 -2.9446201 -4.339239 -0.46525177 -3.692215 -0.3556605 0.7096656 -0.3175461 4.515749 -2.2349381 -3.1213815 1.1214918 -1.1637726 3.0312195 3.9467304 0.92257553 3.6575875 -0.620215 2.4857264 1.0999085 1.0678927 -1.150565 1.820988 -0.6661153 -4.676102 -0.8455322 -1.5332241 3.314766 -1.9423654 1.073132 4.920609 3.1028223 -0.80337197 0.414824 3.3310533 0.93123674 1.1042 -1.8972783 -1.5935336 -1.6749251 -1.9055007 -2.7764416 -2.5880833 0.5233047 3.6704798 -2.2592077 -0.2755145 1.5155126 1.7827246 -0.18820238 2.7531888 2.2095566 1.359102 -2.4113066 -0.4185332 -2.2268655 -1.6324153 -3.7752736 4.579052 3.832238 5.4715095 -1.726346 -2.5868647 0.099077255 1.267953 1.843816 -1.2733202 -0.88035953 -0.20783924 5.7169266 -1.8127681 -2.0060313 -1.4605925 -0.0882778 0.83050674 1.0215638 2.1286135 1.7332606 0.76767194 -2.9382336 0.29080358 1.7034522 -3.8142874 -4.1318007 -2.1395288 1.3359063 0.22911525 -0.012491602 -3.193021 0.98109746 0.43357545 -2.2155504 -1.958283 -3.6326857 -0.7153664 2.812989 -1.9333558 2.8380919 0.6684081 1.5560277 3.4202306 2.0542293 0.5838422 -3.8944893 -0.9907206 3.866807 -4.8889604 4.700595 3.9234781 -2.532591 0.3447509 4.042135 1.4170897 -5.6812735 1.3138716 6.319811 2.12262 -0.74356407 -0.23534822 6.0892715 3.209833 -2.6654813 -0.67746186 -1.9806248 2.600904 7.650232 -7.2282495 -2.1878195 1.9319208 -3.8543692 1.8780711 3.9247434 -1.594186 -8.656428 1.7606134 -1.7226849 2.7578428 5.2297435 2.5373294 1.3399969 -3.9401171 -3.864367 0.2616272 -1.8557442 -3.132613 4.5139837 -3.988668 7.518123 4.259491 -1.5091373 -1.0847976 0.1587966 2.1840286 3.7155051 -0.97993934 0.36904266 -1.8440746 6.701019 3.2937844 -3.9702408 -2.3108215 3.8370667 -1.174975 -5.37348 -1.540987 4.248326 0.3467916 -4.1017036 1.6122919 1.0063419 2.0410094 3.591125 1.4959426 1.5972166 -2.6148717 -3.0259988 0.31193322 0.15531807 -1.0938072 0.4125229 -2.2260327 -1.3232346 -3.0564868 1.1536965 1.163309 -0.63170815 -0.5864152 0.07926366 -1.0141406 3.3475955 2.26446 -0.8273492 3.3088157 0.026754975 0.3340004 2.3982291 0.6376273 -2.6418722 3.2026658 1.9572595 -1.4388617 0.48242062 -2.767672 -4.2234693 1.4549487 -6.5262165 -0.83399934 2.4089284 -0.88269144 -1.8508271 -1.3810529 2.3750937 7.1729155 -1.3086495 -3.190791 -0.9273596 0.84793514 -0.1512649 0.20676497 -0.061791502 -0.946312 0.87675107 -2.182141 -1.1667463 -0.15437417 0.7179862 -2.5589845 0.9039676 -0.66150606 -2.4005418 0.8634647 0.66814655 4.133983 1.452671 0.872311 -2.6928618 -0.04901789 2.276271 -4.0404224 1.407174 -2.3567662 -0.39549243 -3.7293537 -2.3850439 2.0142963 -2.87285 0.56642306 1.6076212 0.3579043 0.89120346 1.2358027 0.14233534 -1.4216778 1.0671139 5.2542152 5.9644675 -2.6066325 2.1617193 2.6707175 0.69838303 -1.2587426 -6.1021533 -3.8673959 -3.5353627 4.143902 5.5336 -3.464517 2.6528966 1.2677488 4.207948 -0.054282427 3.43528 -0.75997853 4.6437163 -3.2397466 -0.35938203 -4.1424704 0.3264411 -0.07854416 1.1610017 3.2989316	3-hydroxy-O,5-dimethyl-L-tyrosine is an L-tyrosine derivative that is O-methyl-L-tyrosine carrying additional hydroxy and methyl substituents at positions 3 and 5 respectively. It has a role as a bacterial metabolite. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 3-hydroxy-O,5-dimethyl-L-tyrosine zwitterion.
129011052	-2.7848768 6.8601832 2.5998898 -2.5785077 0.6430046 -17.141579 0.63331676 0.38240087 7.104265 4.6752033 2.574675 -5.321559 -7.4306154 6.6594243 4.199146 -3.2024586 6.320639 -5.7067704 -23.37778 9.87589 -6.398318 -13.841183 -8.078819 -6.61887 -9.394123 2.7776556 1.7335111 8.015642 -0.17573369 -6.973052 2.0291333 -3.0233364 1.612895 9.9896965 17.434492 3.3988204 -5.082627 12.846341 1.0266377 2.5780642 -9.362057 0.5220243 -1.6998165 -0.4503945 -5.077284 -1.5156786 -0.58433837 4.771825 -0.36272913 19.548042 8.579646 -2.0695357 10.367058 1.1247885 13.694127 0.2625131 -3.5870595 6.65322 -3.8287706 -1.7721943 2.0704582 -7.844273 0.8732965 8.3649 -4.4416766 0.6422876 3.7589722 4.1623974 2.0563092 -7.601814 0.68442106 4.691491 -10.558751 5.7478404 -1.4172273 -5.1991944 -15.97457 11.617381 -0.33349445 5.187664 -11.702836 -7.1659875 -3.7723575 4.4343176 5.6865196 -2.622317 5.5424733 1.4616588 9.880628 -4.619938 -1.971446 2.4389894 1.9079216 3.4091318 -1.9528373 -4.194826 7.0430455 1.4657606 2.8805757 -1.5900654 9.578306 -1.1653107 -11.771927 -1.6484455 5.0441895 5.379129 -0.46088386 -1.8742566 2.179608 6.6450925 -8.992206 5.25599 -0.77144516 -1.9533165 11.571244 -7.35639 -2.9538367 5.6419454 9.0506935 7.850453 11.401645 3.6420844 -10.249111 -3.9537091 6.7299557 -22.0452 17.078777 7.539223 -10.744319 8.143858 3.6441493 0.43819782 -11.846659 15.890003 18.345182 3.4405115 4.9955063 -2.4233515 16.265076 12.663793 -7.8719916 0.06701788 1.3250388 4.7352986 20.368528 -9.8786545 -8.207295 16.824104 -13.481309 1.9931834 8.823704 3.6021035 -9.390424 4.618767 -2.04918 5.818946 16.29387 9.797458 20.286549 -5.8095703 -19.14024 2.4438057 -8.004134 -1.8877125 8.107512 -1.9403187 24.19805 10.913301 -11.290998 1.1418655 8.7976055 12.800701 5.023039 -1.2269582 -2.7446043 -0.911625 14.002184 11.2368765 -6.1296864 -6.332388 -7.4082613 1.2793709 -9.497858 0.58176696 2.5755193 -2.9907677 -0.32366502 -5.5971727 3.9268029 1.3213571 6.60319 8.040079 2.6626415 4.7803984 0.31394032 5.18172 3.134737 2.4019513 3.841857 2.5512028 -2.6028476 -1.2497984 6.6560974 13.528904 4.395113 -2.2550774 -2.1341596 2.3995855 0.09129688 6.9640374 -0.45699182 -2.8913662 -4.454766 -7.5352244 -3.9302835 6.0047383 -2.5919526 0.1796829 5.8091574 -5.5116715 -2.4486434 1.7043515 -2.5958214 8.963584 -8.168219 -6.4563518 -8.893541 2.911288 1.1480614 4.8616204 0.22165722 2.8753898 -0.26733896 -0.74829215 -2.0263333 1.472698 11.548757 -1.5407537 -13.081613 -4.816084 -2.9817266 -1.4402355 0.31250942 -3.6319811 7.579578 2.8585663 1.9355023 -6.187287 -3.2981312 -0.08833281 4.631424 2.1314006 -4.2517123 5.1500607 6.1522746 5.498902 2.851897 -14.161619 -6.021578 2.4771645 -5.9733114 -6.295695 0.6642175 -3.407757 3.4959202 -3.477282 6.298552 2.8782878 10.076138 -1.8787961 -1.4724987 -1.7236164 2.8879313 1.4831268 11.633967 13.412427 -1.5567214 -6.008339 8.364597 4.359822 -4.0067906 -2.751129 -0.3589364 0.8455827 10.463401 -5.7271867 -3.5391042 -4.4771147 11.979996 4.328699 5.951993 -4.2783866 15.60775 -2.0608444 3.9761255 -12.865497 -1.076576 -3.2945874 7.2403145 5.188989	Alpha-D-Manp-(1->3)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside that consists of an alpha-D-mannose residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which in turn is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a methyl ester, a glycoside and a disaccharide derivative.
16152170	-16.320862 23.697922 -13.157154 1.6249523 3.3823433 -45.363815 -12.134298 1.5502362 5.632757 4.057545 10.673619 -31.506605 -9.612907 29.785213 17.3936 4.303395 14.841243 -0.02979336 -56.678078 23.56537 -21.410812 -34.369476 -8.554545 -25.17779 -4.8211565 13.793653 -3.633304 29.404236 -4.5323906 -14.6490755 -1.7600812 -12.79381 27.560352 31.19117 17.72972 14.390458 -9.083388 8.649726 -1.423224 -5.901361 -16.787714 9.727002 -3.8356774 -18.595705 -1.6566705 -14.278088 21.362976 0.8260935 4.0534143 37.934082 19.194881 -7.8707743 25.866737 14.586832 14.470696 7.7244296 -26.824593 -1.0925058 -16.058521 -7.4375796 -3.1990275 -3.6897678 -4.971297 13.265466 -11.699541 -6.4997106 16.469322 23.262936 -8.474152 0.9260096 10.93477 15.151951 -12.080341 -4.862394 0.35418555 -26.288181 -41.453613 43.75564 34.589207 26.233871 4.9117675 -27.669168 -1.0504143 10.666863 6.516068 -6.842292 9.362577 -7.526745 40.75511 -17.119183 -4.984108 -24.193432 -3.9465404 8.207616 -7.004802 11.184873 11.423832 6.2490864 -19.48687 -7.866275 9.922666 -28.309591 -45.21101 -6.2417865 40.82578 6.0196295 -3.2796419 -12.106795 8.38835 17.182669 -21.652504 -10.136877 -9.183685 -9.528945 43.667217 -24.125427 8.035655 -0.6999407 18.715265 33.26676 22.366062 -3.9729445 -36.28304 -13.129029 40.897785 -45.517815 45.162056 24.304958 -21.377375 22.914454 12.268844 -2.9461884 -40.84219 23.536871 60.8703 25.479202 7.9120255 -15.715732 27.76131 38.702827 -12.169318 -11.518156 2.5397425 24.25553 55.62861 -24.408813 -16.43029 25.675447 -38.259056 3.736795 34.490376 -6.048655 -63.029022 6.6738257 -7.0062943 6.2291393 51.97008 6.764408 13.277334 -35.641716 -24.426449 4.1688313 -29.400057 -11.197775 27.098364 -16.065186 66.88371 26.20933 -25.721214 -26.747147 -4.953798 17.708061 36.086884 -17.501091 4.4676313 -11.616068 24.249378 22.43833 -12.481409 17.214418 -2.876758 -1.8822052 -39.78463 -22.128227 19.30935 -15.630337 -14.82237 3.613177 11.95041 -1.7104142 30.034323 5.786483 8.123631 8.018055 -25.551432 6.2844396 19.98747 -7.1777897 -6.015648 -3.674384 9.071617 -38.660717 19.379862 29.226696 9.515272 2.641381 -7.2895446 -13.761728 13.175922 12.048177 2.0641086 22.689713 2.4955308 -10.747249 18.153622 14.712604 -1.1747975 8.003632 -5.636022 -15.952876 18.829006 -41.17195 -21.80529 0.27213842 -29.559958 -23.084227 8.046377 -19.226883 7.6404476 -10.417777 13.83578 33.13164 19.560308 -2.5714874 -13.54186 -1.2165776 7.052413 3.6492002 -10.414836 -12.803423 0.24112508 -29.604517 -22.081966 6.6966605 4.5666943 -12.221134 15.016453 -5.9994683 -10.555091 0.021790162 22.266314 32.052296 -3.4661045 13.692785 -11.442618 12.310458 19.563614 -32.736298 -6.058334 -18.803873 -11.15468 -26.174986 -20.829134 10.045503 -31.809187 -6.323501 5.749272 10.107018 15.581022 14.851528 10.978614 -14.24693 -0.14663677 36.800236 44.950317 -4.2079654 14.299175 13.257571 5.788538 -2.1038477 -41.251408 -28.061193 -13.971909 26.709547 32.21737 -30.659166 -3.1328452 -2.1338694 43.009556 4.9660845 3.1102512 -11.8124 43.506477 -12.087056 15.913503 -29.086802 15.810906 -11.5166445 10.722903 17.049353	Teicoplanin A3-1 is a glycopeptide consisting of a macropolycyclic heptapeptide in which a phenolic hydroxy group has been converted to its alpha-D-mannoside while a secondary alcohol group has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucoside. It has a role as a bacterial metabolite. It is a polyol, a glycopeptide, a member of acetamides, a macrocycle, a member of monochlorobenzenes, a polyphenol and an aromatic ether.
56601861	8.890682 16.48287 4.331367 -6.006792 -10.101468 -32.43302 -2.9373925 -3.8421934 25.457914 16.179094 12.897373 -14.866464 -18.944477 27.44934 12.2438345 -2.4316616 30.681608 -15.737374 -48.54664 22.295675 -8.493558 -39.546143 -27.60629 -3.034342 -27.84017 3.9964962 0.9804027 30.631866 4.9463897 -16.576252 11.174229 0.0054703653 0.87225676 21.783665 44.008236 -5.6411743 -8.953144 22.829136 -3.3824959 -4.1875005 -28.232746 16.966599 17.415298 -6.2728634 -6.549575 -4.205171 -0.491188 9.81407 -5.983848 37.807877 20.531967 -17.503578 19.81834 2.2055364 26.143066 16.120207 -9.723759 27.413946 -10.148747 -3.0971725 18.035587 -22.585047 -4.334592 33.79576 -16.91888 -6.970726 12.987774 10.726821 3.9588609 -19.807474 -11.696014 7.562099 -26.431185 6.289335 8.9512005 -13.220735 -29.372145 34.80086 4.752146 11.954602 -20.043709 -11.933429 -8.492077 17.737633 9.247995 -12.442097 17.394943 -6.348403 28.225512 -10.935615 5.2340007 -4.5953083 -9.44499 5.8524237 -7.2606745 -0.36913943 14.656452 9.900491 -6.9372735 -13.787017 18.715788 -18.501923 -28.135424 0.9942579 24.742697 17.471645 -10.293901 -16.750471 -4.0640607 21.33855 -21.307203 18.386284 13.02758 -5.2171454 37.80029 -23.097424 -7.5043545 6.646553 26.40378 23.702572 16.889708 11.200421 -19.963018 -8.620497 22.83573 -49.812744 36.752243 18.053139 -24.3356 23.37235 -1.6169834 7.346786 -33.251263 28.519617 46.458946 15.018532 14.126269 -1.828219 35.64566 33.20087 -18.847342 -0.4673277 5.87736 9.504049 33.036167 -21.908773 -22.37485 31.109793 -24.99797 0.6211853 3.6255853 7.2420125 -21.663408 9.087222 9.370585 8.912311 33.15102 22.137836 41.117653 -14.78372 -36.490345 3.4234517 -17.31431 -5.382831 -10.388645 -1.7209536 59.305527 17.529486 -29.686275 -7.961157 17.398256 29.604914 10.974951 -0.20954382 -11.970279 -3.5622807 14.004192 27.988716 -8.916048 0.2162922 -24.310625 8.161642 -28.947918 0.8140966 6.816149 -4.7550445 -1.9682894 -10.750478 8.016064 -0.6876047 20.079252 13.810917 9.037963 2.6990657 12.162722 10.983359 14.832826 -0.9154466 5.47512 9.573099 5.841719 6.118049 13.919402 34.122288 14.432061 4.632534 7.664353 2.9388466 4.6584682 22.245457 4.337195 -8.905608 -23.409796 -19.642847 -4.4495955 16.847832 0.68273586 -3.660499 8.870482 -2.7811582 4.905941 -11.322393 -9.057307 13.806276 -4.374679 -26.694454 -19.490286 9.647961 11.609112 16.701038 2.3208423 6.6383853 9.145316 -0.646677 -1.658665 8.113218 21.309044 -0.21209505 -27.502728 -24.087683 -12.246666 -0.055972263 -10.606676 2.9877665 4.185243 -0.8260441 -0.03951478 -0.8013544 -11.218058 -13.742469 5.791284 5.284822 -15.7914915 10.006366 10.446463 27.282576 4.5341473 -28.749672 -5.00217 7.791508 -24.841806 -6.0048037 -2.1662815 -2.6455464 -3.0283153 -14.183195 10.956317 6.870231 22.20535 -6.626512 3.6343372 -4.443708 -3.1663046 16.579845 33.97392 18.989622 -5.1333065 -7.5048776 4.2125506 3.3527412 -14.019964 -12.512154 0.80732507 3.9562917 10.694217 -22.561188 -25.460173 -10.365403 30.315022 10.949244 14.951301 -13.618594 48.13123 4.957632 -0.7279173 -43.486782 -1.7485462 -13.078155 14.812357 15.928294	Clethroidoside F is a triterpenoid saponin that is 3,16-dihydroxy-13,28-epoxyoleanane-21,22-diyl diacetate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a cyclic ether, a hexacyclic triterpenoid, a secondary alcohol, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a hydride of an oleanane.
91972238	10.339161 10.518182 4.957535 -21.48207 9.298232 -12.0745945 -9.220515 20.416946 -18.846188 11.996533 15.064014 -33.68455 -0.03458661 -9.839446 -9.019781 -10.36562 -9.025265 19.001822 -27.222168 -4.638618 -20.560808 -13.92435 -3.8584118 -45.246876 -8.580326 35.39649 1.5875926 29.95277 -17.547386 -16.976591 5.6257024 -17.014952 -3.6059725 17.657791 22.286255 14.36487 -23.72187 47.88868 -11.990642 23.879072 -10.926238 -33.91339 0.8124331 -3.7319558 -31.678135 -1.8489908 -10.718147 10.203044 -1.5054078 22.022615 20.954042 9.958624 18.961466 17.244184 16.946709 -24.307579 6.2795005 -2.71695 1.7070572 -8.360718 -6.820376 -36.440453 2.0436583 43.186672 24.565329 -3.3098714 -4.092379 -2.9979057 9.872888 -11.3788805 -3.3143554 -7.646289 -13.7249975 19.270918 -3.6531346 -1.166354 -1.0458367 19.122738 3.9681153 2.9238105 -23.82773 -7.3043203 2.4331338 23.443192 7.1010795 -2.505338 15.05611 8.643779 40.32673 -21.597271 11.943996 24.909138 19.875006 -8.514313 0.46960074 -2.1431408 0.8160518 -0.9134458 16.918089 25.760061 18.217241 16.804014 -19.131721 -1.1451956 -25.299839 19.842258 4.827295 6.0060186 12.396063 34.98159 -15.021324 19.692759 -24.512297 -4.1659045 9.78225 -6.0230923 -0.7834782 11.830429 22.587885 33.242 38.59087 16.005272 -28.329502 -1.7863921 11.571372 -48.70588 23.671658 35.341034 4.3289084 19.297308 40.001995 -25.409214 -13.789958 13.773565 22.80926 -8.52143 22.41823 12.234915 42.92565 -5.3585396 -24.462997 3.7350223 3.4786818 18.072052 34.637077 -44.20492 -16.616282 36.5097 -24.80251 5.586669 9.512071 0.5368461 -21.942026 6.018875 -18.521923 11.973309 22.687222 33.16442 47.38711 0.22769482 -33.473362 7.6469398 -21.440073 -27.089357 23.256441 4.669378 18.113003 32.190697 -14.391977 25.227764 10.728228 28.39257 -6.6900287 2.0234249 -9.720624 -4.0450583 40.70695 19.440426 -42.623177 -45.441853 4.252075 6.87508 -15.096999 4.060678 25.88144 13.322957 -4.0891075 0.17322274 21.673525 32.823097 6.7751317 42.654366 -12.485918 -1.6917443 -4.4109225 7.64088 -1.7331228 25.042929 19.053787 5.954624 -23.290081 -3.6556287 12.698901 11.746667 8.144532 -29.828957 2.4778228 1.9936935 -2.002686 1.502177 -12.0189085 -5.3273892 18.563152 -32.445206 1.0150863 -4.2586336 -25.710138 -7.3720074 25.506872 -15.403223 -9.255209 14.351163 -17.749714 15.295282 -60.568672 3.9643633 -19.026022 -1.7568921 -23.75323 27.548788 -1.4334068 4.0743523 -19.738209 -12.048448 0.9799179 0.71981984 38.50014 3.0747366 -11.850627 5.720746 -5.1825924 -14.750954 8.776777 -6.3701277 11.497902 12.165127 9.651238 -8.412778 -12.134878 22.997795 21.01657 -3.1936018 -6.876738 13.301438 3.9202383 -7.2156544 19.923763 -29.828556 -26.9365 -14.225533 3.6275744 -19.546555 -1.7460172 -13.928015 16.008776 -0.07929297 0.43775153 -27.20364 27.62068 -10.611126 -20.602911 -14.393912 1.3930072 5.7445374 4.003241 34.165874 -13.871259 -18.658997 21.958471 -17.520296 -17.839228 -9.535273 -11.658552 -10.278961 29.664108 8.694335 2.5870173 -2.4577286 23.88868 19.941689 24.648674 5.933919 22.001465 -0.1927695 10.082917 -26.74124 21.74841 -4.8471503 15.361552 20.203913	2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate is a C76 alpha-mycolate having a C50 meromycolic chain and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid.
70679161	6.32894 10.414149 3.7401378 -16.388447 7.591355 -12.8871155 -4.843885 12.755296 -11.649908 7.389914 15.129973 -19.22932 2.4507053 -1.1718154 -2.0232697 -10.203992 -5.6490774 10.435063 -24.523758 0.47541127 -14.0639305 -11.962522 -2.9971108 -26.565022 -10.123549 18.38914 1.3306369 21.366499 -13.304777 -13.9532385 2.532733 -11.873172 -3.5427868 13.092228 18.114645 14.962487 -10.604391 31.95744 -6.8090835 14.843593 -5.514236 -19.941328 -3.973886 -5.5959673 -24.72329 0.67428017 -1.6641291 4.8237343 -1.1423869 11.389785 18.182535 5.8890667 15.292289 9.557212 13.816191 -17.468512 3.7993932 -1.8762515 -0.92138714 -10.724787 -2.9706984 -24.833025 6.5837803 27.174446 11.7171 2.801299 0.9765383 -3.144517 7.4915648 -7.8361993 -1.1699989 -0.90276015 -12.630716 13.029409 -4.0003467 3.512205 -7.8611965 12.137747 3.5517266 7.0705256 -15.218654 -2.6271703 0.36147273 15.081518 3.534828 -2.4550145 10.023169 7.246791 28.63368 -11.363194 1.8446764 12.877297 13.8313 -4.6958995 -1.6011468 1.399913 5.3763604 0.87543374 10.85829 18.396545 13.163312 11.451368 -9.395275 -1.318651 -20.09643 9.104907 1.9372983 1.0416348 10.255353 22.917542 -14.868597 8.586987 -21.229977 -3.5962858 6.999881 2.0890203 -4.94919 8.801455 12.825724 21.741138 27.630362 8.144164 -17.501476 2.1030474 9.41916 -39.107426 20.729559 28.207132 1.7510813 15.804254 26.421406 -16.247734 -10.321899 9.268454 14.760679 -5.5208383 11.219835 5.373857 31.89263 -1.4539605 -14.5701065 3.264192 2.3564224 11.964331 26.825357 -34.186665 -8.692507 26.472794 -20.493986 1.2284796 8.484952 -1.5904422 -19.759544 7.14511 -12.293728 8.443465 10.018655 24.742737 33.33228 -2.3344085 -19.65979 8.795701 -14.634188 -17.876068 18.945578 1.362905 12.30796 21.537815 -10.190264 15.716483 10.537286 24.281815 -2.335177 2.0986009 -6.1785073 -3.7703738 34.80525 12.561724 -26.784159 -31.260336 3.2130182 5.0923734 -11.588298 -1.3529408 16.954214 11.028768 -6.9216886 2.63248 10.766196 20.822624 9.773602 30.478758 -6.5893345 -4.973214 -0.87324536 2.2262719 1.3909178 15.322416 10.540573 3.3543594 -15.338593 -2.9025633 7.760534 7.360887 7.0693703 -14.404718 1.9993322 -0.7847798 3.7612512 2.0117009 -8.624997 -3.8270805 8.287951 -18.883806 -3.171278 0.47056592 -13.530423 0.4132917 20.978186 -7.6342664 -7.8044357 12.195941 -10.999368 7.435214 -38.5658 1.400746 -12.660972 -0.18616635 -12.63913 17.746746 2.0018098 6.784914 -13.033244 -11.151918 5.3310575 -1.1392483 24.007826 -0.24169089 -11.1947975 1.2033708 -2.7540638 -5.3023634 8.99558 -8.720951 10.6439085 8.7286005 2.8494506 -5.5171876 -7.7380285 16.395618 11.349707 1.6859527 0.840882 5.94903 2.291185 -6.57266 12.62351 -15.406699 -15.15371 -9.560447 6.3318768 -12.126064 -2.4602818 -10.587256 16.696867 0.27859706 3.758252 -13.464748 17.0637 -8.053763 -12.07093 -7.7883153 4.335358 3.7282476 5.9533114 24.892729 -6.8677573 -9.596022 15.2330675 -10.1704235 -9.349068 -3.090822 -9.1606455 -2.3850923 20.567167 8.171967 3.756831 -1.1346388 13.736235 10.995374 20.298456 7.357489 13.411187 -4.797161 8.843195 -16.824282 5.6978407 4.176928 9.826538 11.587633	N-heptacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
132282138	2.7695637 3.796733 2.353703 -4.569819 -0.73913574 -7.94889 -2.0472918 2.574885 0.6042615 4.248226 4.2499647 -3.710191 -1.6270525 1.978882 0.97628826 -1.3354222 2.9242666 0.8581619 -12.6722975 3.8726363 -4.848952 -8.495063 -3.81297 -8.514746 -5.862021 4.6057196 1.7241122 9.511562 -2.4633944 -4.6598363 0.16703212 -3.379572 0.10053164 5.520607 11.40681 3.2419174 -2.974202 9.9667 -1.9461057 3.1927943 -4.915286 -3.2602458 0.7201851 -0.4719011 -4.270567 0.40423083 -0.6839376 1.3886486 -0.8024608 7.882558 6.436518 -0.588465 5.9723005 1.8705859 6.124891 -2.3837981 -1.1513662 3.0774128 -0.7131246 -1.4133652 0.5309798 -5.518959 -0.57466924 8.675964 1.088989 -0.7074261 1.3430839 1.2566476 3.073138 -6.0818133 1.2697643 1.3350664 -6.83177 3.7111292 -1.3615705 -2.031199 -7.4935427 7.3585 1.4374697 2.8385003 -7.995554 -3.9048517 -0.42073408 4.2864656 3.006281 -2.180548 1.5544086 1.1170574 8.125049 -4.2541466 0.3677923 3.0827475 3.4424841 -0.045605958 -2.011089 -1.7523203 2.630647 -1.0749937 2.056613 1.2787251 5.9797215 0.39936322 -5.9176326 -1.6965643 -0.35178423 5.0093718 -0.93985313 -1.7788627 2.006776 6.847746 -5.2363596 3.0974724 -3.1444042 -1.5418975 6.7745376 -3.7102165 -2.5999184 3.7315476 6.668855 6.5838723 9.190574 1.333426 -4.8971896 -2.2247694 4.446058 -15.417888 9.026163 7.4765797 -5.3169475 5.632881 4.7386127 -3.857944 -8.163177 7.190805 9.679008 0.93464535 4.809974 0.23661779 10.618419 5.748494 -4.657439 0.8398608 0.26929033 3.9541261 10.617642 -9.707837 -5.614152 11.49854 -7.475341 0.7823785 3.0205219 2.0010176 -5.7732058 0.9140497 -2.4701948 3.3291366 7.7359815 7.603035 12.54616 -3.0956128 -11.927526 2.3206296 -4.503056 -3.6505344 4.529191 -1.0109011 10.149944 9.009875 -6.566007 3.073353 4.3865285 8.508419 0.83950096 0.32352322 -1.9598475 -0.6421327 10.213732 6.2736573 -5.3911805 -5.5881605 -1.0535841 0.9606114 -6.84379 0.7033307 3.3776321 0.31679958 -1.9792522 -2.1851306 2.4830196 4.156213 4.4100924 9.198859 0.26093996 0.58046824 0.09671901 4.169447 2.7123842 2.998767 3.8081224 2.3156114 -3.2442422 0.2965972 4.343591 6.515041 2.5773363 -4.40885 -0.090238504 -0.9340028 -0.009531729 2.132835 -1.5654286 -1.1920263 -0.46033448 -6.701471 0.13031709 1.6131254 -2.5111423 -2.6708362 3.6850963 -2.9418747 -1.3338883 3.4212365 -3.8124857 4.9283195 -10.15581 -1.299287 -5.627568 0.73272526 -1.182654 3.6178598 1.0569137 1.9988621 -1.017172 -1.6436144 -0.94729406 -0.29580235 9.251034 -1.2765024 -6.615846 -3.3047676 -1.3877004 -2.2261848 -0.061607957 -1.4037938 4.464089 2.6992412 1.199632 -1.3215679 -2.4304974 2.3161054 5.1962924 1.0507672 -2.2566845 3.1640646 2.4658265 0.75902045 4.995333 -8.626538 -4.717677 -1.8489795 -2.1470354 -4.2011733 -1.0272884 -2.6504843 2.3144822 -0.7960888 3.4309683 -2.1547868 6.6160345 -2.077867 -3.0166733 -1.4039128 2.2523112 1.4486223 4.3394575 9.133653 -1.0265529 -4.3039665 3.5252428 -0.78337026 -3.5515602 -0.93009216 -1.2341628 -1.3081604 5.050008 -1.5304015 -1.5168386 -2.9249582 6.9080935 4.2040534 4.212548 -1.1876768 8.216373 -0.94772327 2.2930372 -7.7811933 1.7476664 -1.1647233 4.065608 4.3586164	Oscr#17(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#17, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#17.
54680690	-2.0120058 7.3530765 -8.247197 -4.85552 -2.7062998 -10.60704 -5.371699 2.4388032 1.1130164 4.287603 6.1381264 -10.527758 -1.2816151 10.45094 4.520713 -1.6612418 8.917252 -2.0901573 -21.439577 5.2513957 -1.6082572 -12.500044 -3.5766613 -3.6474264 -0.33300832 -0.52522874 0.72866464 10.535985 0.4297735 -8.995496 0.5672983 -2.099226 2.270422 9.501634 7.498697 2.6719189 -4.1498895 6.8052187 -0.7392472 -1.0752039 -6.373203 1.580524 2.3160462 -10.333479 -1.4718128 -2.041923 3.7953146 -4.3604045 -1.5105546 9.764429 7.499561 -3.9222028 5.7309074 3.4107714 1.6429158 6.391624 -8.67173 -2.438128 -5.784046 -2.568494 -0.61181754 -1.5884138 -3.1034951 8.151576 -6.5172586 1.0100528 5.9039674 8.927319 -4.6969957 4.718725 2.7957244 1.8296833 -7.029045 0.41257548 -0.7977154 -6.8361654 -6.524344 10.186432 10.535099 13.065614 -2.3683522 -5.6565685 -3.1818283 4.78359 1.8750404 -3.2422986 3.5573204 -1.6632563 10.119615 -6.0951543 -0.38129923 -1.003606 -3.0570574 0.55890834 -4.051827 3.5847247 0.44898188 1.7240201 -4.0966635 -1.1480335 5.502753 -10.921886 -13.929814 -0.5748303 9.942953 1.7725643 -0.22202823 -3.6839733 -4.3729825 0.0013025738 -6.8855624 -1.3755941 -1.7313163 -4.5160904 12.273665 -5.0307384 4.865039 0.5855356 1.1298736 9.795767 3.7330024 -1.7863804 -8.422366 -1.3318655 5.763569 -9.838092 9.242458 5.178234 -4.8916183 4.902542 8.084783 0.34787086 -13.115785 4.9607005 16.275032 5.9589524 4.1465197 -1.1428254 9.124826 10.231977 -4.099174 -3.317082 -3.977666 1.6982828 9.319848 -4.96179 -5.2231402 5.4543157 -10.690894 -1.2280794 8.719993 -2.5124354 -18.0568 3.741431 -2.7589662 -1.8847232 13.370418 2.0342174 -1.3314676 -8.557653 -5.7096267 2.1026866 -5.3963814 -2.7665515 3.8902595 -7.0593085 19.73605 8.1795225 -7.784916 -6.5699816 -1.8539784 4.9223113 9.350857 -1.104415 -0.9517737 -4.2230806 6.043447 3.0604992 -4.928704 4.8490376 0.28827795 -1.9898763 -12.269846 -4.975436 2.6347277 -5.298612 -7.3917227 5.5331373 0.46527696 -0.308738 6.849676 4.4285135 2.0420513 1.6216217 -5.1815934 0.19210601 8.805077 -3.1737382 -0.27848485 2.6488557 1.8062485 -12.636845 1.8249545 5.8982735 3.1193538 -0.35272306 2.681024 -1.0149248 5.815053 4.1846695 -0.15347673 8.940216 1.8769723 -3.889709 5.473439 2.8211617 -0.14113453 4.8580713 -1.0917059 -0.098273754 1.0616533 -10.805374 -3.672512 3.4938984 -5.835994 -4.9744267 2.4802868 -7.108542 1.7606945 -3.8674333 7.172913 5.753891 2.2394907 -0.33694124 -4.177008 3.1978168 -0.49494973 -2.7325218 -1.0912101 -5.5125017 -2.9330373 -4.943586 -7.2422457 2.5790517 -2.355938 -5.759342 2.3470168 2.0556307 -0.5683727 -3.813673 6.03887 3.6788075 -3.5791502 7.062512 -0.92812544 3.0058212 5.2861013 -6.7944493 4.256505 -2.900737 -0.993564 -7.6445136 -4.7687416 1.2405069 -5.7461343 0.7817974 3.6671293 3.3364143 2.8070843 3.1067913 2.2259269 -4.409644 -0.2978065 13.287793 9.242192 -2.1548815 2.1894367 7.2533216 0.35015997 -4.48215 -13.622938 -9.011577 -2.3949614 6.3189907 3.7025816 -8.472632 0.36482102 -0.07682236 10.012399 2.12219 -0.45025712 -2.9698534 11.410104 0.051013768 0.45019037 -10.219975 9.124581 0.9051756 6.256297 7.739002	Demeclocycline is tetracycline which lacks the methyl substituent at position 7 and in which the hydrogen para- to the phenolic hydroxy group is substituted by chlorine. Like tetracycline, it is an antibiotic, but being excreted more slowly, effective blood levels are maintained for longer. It is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has a role as an antibacterial drug.
441658	-5.14374 1.8317122 -0.5739596 -2.50709 -0.12165755 -9.364635 -7.699742 -1.6137807 -1.122 0.72334135 11.189751 -11.221153 1.3554313 17.685469 11.008811 1.3824468 6.505365 0.2017385 -15.430558 8.132344 -2.0437357 -5.985237 4.7149615 -7.308139 0.7481494 -0.045059934 -2.1560588 11.522492 -2.4957848 -1.1693528 2.2731044 -1.2788246 5.791391 5.391713 -0.22406614 4.8885417 -0.8155052 2.4371243 1.8547676 -3.6646132 -1.2337481 2.73061 -2.9211538 -9.802542 6.3864064 -5.987557 9.33343 -7.711985 4.6994896 8.926526 7.166659 -2.0295606 4.126607 5.06854 -0.6978952 4.111965 -7.5695653 -3.2516217 -4.2827888 -2.7903223 -6.007633 -4.4893746 -4.610177 4.8887453 1.0984027 -5.4320073 1.9044055 1.2839018 -0.991201 5.259218 5.2195716 -1.5816543 -0.7368343 2.1960607 -3.9088464 -3.9845295 -10.050632 14.435064 10.498729 9.25205 0.14928697 -5.9941535 -1.318244 -0.20885858 2.7741275 -1.7448796 -3.398855 -5.7592316 14.414009 -4.291147 -2.6243699 -8.053343 1.0644182 -1.0932407 5.0611587 2.8966434 3.1411831 1.2773794 -3.6681986 0.44219628 1.7558472 -10.477202 -9.478251 -4.25387 5.071589 2.9022963 -0.4366393 -7.564363 4.240202 -1.2929965 -6.0358863 -2.1889548 -4.99199 -0.7441159 10.136889 -4.531645 1.5939493 -0.735286 2.7035468 6.7677646 6.989595 -0.022552583 -4.7796426 -1.5522609 9.921529 -10.05924 6.344514 7.0038066 -8.19019 1.8824283 1.9683877 1.6064754 -10.840931 -0.10292998 13.043194 7.4610066 -1.9783535 -4.545815 5.5379615 9.452359 -6.1738105 -2.635242 -4.5200963 3.8609326 12.21044 -10.019397 -1.996704 -0.68377393 -6.6881824 2.800323 9.916623 -2.6601462 -17.413256 4.4279194 -3.9266934 7.0715714 8.03427 0.46497422 0.6717514 -9.76236 -5.6829414 0.79087156 -1.2611632 -2.9243515 12.7220125 -4.7171974 11.500408 6.740575 -1.8698034 -5.0461144 1.7914414 3.7097824 7.4093246 -3.1255693 3.873515 -0.7992362 5.5944166 3.218996 -5.827841 2.340547 4.1398797 -2.0076888 -9.479382 -4.918631 6.0034685 -3.7551317 -7.1431313 4.1937966 0.3701985 3.3716455 2.7924805 -2.3759336 2.4355946 0.21425903 -7.2230983 -0.47952992 3.8718433 -5.171131 -0.55892205 -2.7815027 4.748358 -7.137074 4.246955 2.1130166 -0.5153925 -1.0786988 -3.6109746 -0.31699938 5.342234 3.3839316 -3.187492 7.193507 -0.36606887 -1.2822288 4.787678 0.6664543 -0.8323194 7.548883 0.08522928 -3.506775 4.4913836 -9.319315 -5.9449034 -0.63163674 -6.350775 -2.5579615 9.044799 -3.8283222 0.8784402 -6.137293 4.9856606 11.635817 1.7760055 -3.3615124 -3.890415 0.48465452 -3.8661628 1.8692623 -0.6848778 -2.7569816 0.8687037 -6.140849 -4.2111754 -0.4972759 2.7556977 -0.9756026 3.3185055 -1.6055733 -2.1397927 1.7929102 -1.8700219 6.2458034 6.77297 2.0159156 -4.378435 -1.3908596 1.3276287 -6.802323 2.1689022 -6.2582383 -1.6346091 -7.0027757 -5.5914006 5.607726 -7.9433894 0.761448 -2.3052952 1.6753445 -0.75220853 6.198185 3.7341163 -5.545487 -0.20810015 12.618909 11.042728 -3.3175786 5.638862 7.041017 5.035907 -0.50565225 -10.897478 -7.514837 -8.299184 7.9206777 8.839178 -5.8418984 6.859211 -0.8537317 7.4744997 0.29089928 0.46627566 1.4739567 8.788417 -3.8325822 3.5446332 -4.4567685 1.0689752 -3.8535974 3.313251 5.9483166	Capensinidin is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 7, a methoxy group at position 5 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 2 respectively. It has a role as a plant metabolite.
46878535	-5.620431 12.411329 3.9920797 -1.9687219 1.7895358 -31.396864 -4.1257815 1.5380607 13.552941 4.497204 4.8555727 -13.945311 -12.080458 20.919613 12.113483 -3.1001136 10.071085 -8.784582 -40.24753 17.745958 -10.682275 -21.95493 -11.221457 -11.469469 -10.525529 3.7367392 -1.1913775 12.585333 0.23275055 -9.63665 2.0390997 -0.955343 8.153691 12.665353 21.201124 4.294768 -4.7644057 13.127364 3.3564637 -1.9911437 -15.01497 5.443508 -3.206349 -5.1136675 -0.49353835 -2.7014496 7.105299 2.6119413 1.5258297 29.345432 13.812306 -2.8923588 13.058597 2.981164 16.347975 2.5687287 -9.636068 5.754035 -6.6182556 -0.96166134 0.15056416 -9.908701 -2.5695958 6.1434937 -6.5329986 -0.16816492 4.3967276 6.2465067 -3.7880788 -6.4262147 4.056182 4.8324146 -10.382717 7.3426137 -1.1319901 -9.955852 -24.892645 24.065744 5.5331855 9.923623 -8.848221 -13.201008 -3.666241 2.8966062 6.0856256 -2.5716467 10.618185 -0.024472237 16.820158 -9.725607 -3.4337912 -9.406045 -1.5660585 1.4005013 1.4095757 -5.4855494 10.768985 4.444518 -3.5724487 -3.5358334 8.450229 -7.7426877 -21.005283 -2.5268152 17.196726 7.561467 -0.13940364 -2.2195299 4.8862343 4.205206 -12.342823 4.8516083 2.9122736 -4.1137023 24.9833 -14.71996 -3.6237862 4.219489 15.51157 14.266008 15.45258 3.0890226 -18.506353 -7.389286 13.686534 -29.61655 21.776001 14.793814 -19.300785 10.082085 1.3517536 5.3012986 -19.902435 16.697607 35.228455 11.652049 5.315245 -8.601773 18.206532 22.748478 -12.310682 -1.5430369 2.916094 8.237009 35.542107 -12.7926655 -11.0235615 17.999525 -20.048445 3.3877833 21.277863 -0.10562308 -23.622309 6.1777434 -5.1173735 10.10423 25.153408 9.9818325 21.136415 -14.110325 -20.751406 2.566203 -11.391954 -3.4609811 16.228422 -4.5519066 41.91202 12.201057 -11.277393 -3.8179731 9.987795 14.032898 14.869191 -6.0136533 -0.033551797 0.38141012 17.71763 12.829961 -7.379326 2.4291155 -8.950742 0.57545805 -19.846188 -3.271626 4.783343 -5.9944153 -1.6193513 -6.2652874 1.7421429 -1.6306167 13.154125 3.7190952 3.438703 8.1277275 -5.1662073 6.7203984 4.6380715 -0.04623194 0.3822922 -0.4905082 3.0508137 -9.37792 8.47786 17.036297 5.8749332 -0.4780742 -6.6402245 -1.6168656 3.8450975 10.591397 1.3011891 3.6401865 -8.727106 -3.3565254 -1.8048968 11.138217 -2.6004698 5.856843 4.1528573 -11.812481 -0.7020105 -11.907448 -5.97393 6.867617 -9.227815 -12.3546095 -3.216903 -1.6914911 8.663446 -1.9066942 3.3264484 11.763235 7.7875776 -0.21894771 -8.270599 -0.72420585 11.6660595 1.2224181 -14.546798 -8.830067 -4.749551 -10.522686 -7.454357 -0.80964047 12.04553 0.6148303 6.124977 -9.273354 -5.9791403 -1.3877587 5.0765753 10.39378 -2.822874 7.4489303 4.878057 10.844711 2.9344585 -21.466583 -7.357911 -2.5275958 -10.446105 -9.182988 -2.3176036 5.2841873 -5.740296 -5.4242744 6.8319535 4.3838153 9.846869 4.109057 3.9013152 -1.8548689 -0.10690118 10.440509 27.678593 15.343883 3.0565875 -3.0483012 10.0207815 6.0602846 -6.271362 -12.886319 -2.6991389 7.042517 15.764432 -13.09723 -3.6611612 -7.157387 21.201445 6.208483 3.0424945 -5.0554957 27.359255 -4.8990245 8.182797 -18.976688 -0.7439324 -7.172695 9.641662 8.6665945	Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside betaine is the conjugate base of pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside; major species at pH 7.3. It is a conjugate base of a pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside.
449193	-1.2886655 6.4816313 -3.4426625 -4.886352 3.657771 -6.214023 -11.791108 1.5970359 -2.4319055 -1.0261602 7.6299505 -6.151517 -0.8081093 7.1130066 1.8336405 0.15599619 3.8948915 0.11654091 -14.144844 8.061583 -8.9179735 -2.8936827 0.12853767 -7.4683332 -3.2210114 0.9815088 -0.16904429 10.539062 -0.52097917 -4.2641854 0.6588995 -1.8416378 6.4051437 7.4973173 -0.42091763 4.8924284 5.9758134 3.482284 0.06953879 -1.8365328 -6.379191 1.2467031 0.92866355 -5.7142587 -1.7957103 -5.724385 7.829673 -7.8221016 -0.30026123 4.146001 6.8494296 1.7542009 7.205605 3.0445435 1.500764 3.0480666 -2.3514364 -2.2881227 -6.843513 -2.4767997 1.3680934 -1.3290687 0.79341155 5.022597 -0.99836797 1.0718222 3.2432528 0.6932038 1.7186322 4.0140133 -0.15953577 5.745949 -2.4310288 -0.115463674 -4.618907 -0.35233256 -3.0155883 6.696454 10.193311 8.332641 1.4564203 -3.8229952 -0.30393538 0.45392668 1.429075 -4.617597 1.5991919 0.90903664 13.280458 -1.0960733 -5.0859346 -7.6960945 -0.2496475 2.1757653 0.8090397 3.5204062 0.50576794 0.37874478 -6.585327 2.0604033 3.8406782 -4.089731 -7.3898067 -4.2419395 2.1605976 2.095974 -0.48286483 -2.622168 -1.1786404 5.614052 -2.955519 -4.666962 -2.0180933 -1.7551998 5.1373315 -5.2012653 1.5877506 4.350333 0.827067 4.5561557 4.838495 -6.557385 -6.9609494 -1.2297527 6.86561 -7.58542 10.586637 6.6567564 -0.67862797 2.367959 6.1281037 -1.0412219 -12.300268 8.160338 10.604624 5.1420116 -0.41206825 -4.0852084 4.455194 5.3728933 -0.75316644 -0.836609 0.5167737 3.1312215 7.7720146 -13.8835945 -3.468425 6.0926714 -9.031535 1.1952507 6.192911 -2.5016701 -7.96914 2.5665243 0.4204493 -0.6024073 8.2372675 1.6361284 0.3944544 -6.5416207 -3.0673025 -1.9957551 -7.04679 -3.1644678 2.316491 -8.678364 13.992405 3.676147 -4.3581367 -3.404191 -3.3902166 -2.2907073 10.660667 -3.7655525 4.3135953 -6.1059747 4.412098 -0.59091544 -5.014727 0.14405099 6.3480706 2.5746953 -4.136457 -2.300265 8.60469 1.2225257 -7.0417595 3.876779 0.40400088 2.9242682 11.3757305 0.33151615 -0.17470776 -4.025951 -4.1172094 -3.406402 1.8356787 -3.6036003 -0.5951481 -0.5138322 3.887487 -7.2907248 2.995069 3.136378 -0.22764075 3.5777297 -2.722938 -0.39310285 5.1438375 4.040214 -3.6720815 7.0724597 3.6400733 2.724143 6.781796 3.5276017 -4.3551073 2.0546176 -4.356888 0.49624297 7.476221 -10.314114 -9.409888 -3.209435 -5.299386 -1.3732219 5.2168317 -7.064004 2.1770022 -1.4567374 0.94169617 10.004668 2.8496835 -3.2963462 0.037112966 4.900772 0.20260815 3.8593209 -0.54153633 2.2036967 0.8122399 -5.713825 -3.2695997 3.1819658 -0.38946456 -1.7437806 7.163451 2.7633245 -6.8785195 0.5690193 2.2697082 6.945254 8.360889 -1.0259202 -9.790515 0.82783127 5.062922 -5.193193 2.53377 -5.693967 -1.8213143 -0.7873348 -2.9313571 3.9098155 -6.4180455 -3.2031136 -3.0593076 0.8447964 2.2520888 3.0660086 3.312105 -3.8271904 2.0499544 7.0914035 15.452604 -7.8862524 1.0099105 3.760542 -2.2383966 0.40557235 -9.909256 -6.8416615 -5.872188 7.4576426 4.859147 -2.4207568 1.4794688 -3.7709398 3.0045693 -3.0518084 4.4329386 2.5002704 7.44328 -6.629594 4.1545563 -6.067417 1.1991297 4.605388 0.75189966 5.93516	Roflumilast is a benzamide obtained by formal condensation of the carboxy group of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid with the amino group of 3,5-dichloropyridin-4-amine. Used for treatment of bronchial asthma and chronic obstructive pulmonary disease. It has a role as a phosphodiesterase IV inhibitor and an anti-asthmatic drug. It is a member of benzamides, a chloropyridine, an aromatic ether, an organofluorine compound and a member of cyclopropanes.
11954197	6.1248264 2.7402024 -1.403367 -2.4847763 -6.030211 -7.857755 -4.3634934 0.7440498 2.1839213 12.218389 5.120703 -6.810239 -1.3094065 11.910135 2.9833887 1.1633333 12.77215 -3.2110543 -10.560038 5.8283267 -9.600615 -9.705001 -8.083096 -5.2492805 -10.732411 3.419078 3.0295882 18.682606 -2.4467614 -6.2338724 1.3762074 3.0650923 -1.0673648 7.8405247 12.4436245 1.153225 -0.560781 5.2893434 -7.676077 2.8791656 -5.6247177 0.12674198 11.129146 -1.4829708 -2.0790994 -3.6017754 4.7611113 -1.7531105 -2.117308 8.15601 6.2416134 -3.3304062 8.508278 -2.330493 4.300313 7.642635 0.8754853 6.0911937 -0.8758725 -1.4839244 8.102318 -11.111362 -2.2282937 12.200946 -2.9426453 -3.3095582 3.1885347 5.492126 2.437086 -4.724281 -4.9680376 3.6606233 -8.119847 1.8735862 4.783636 -6.0866356 -3.9588065 9.875628 5.014609 3.6736317 -3.5259533 -0.02686587 -0.41174 9.286983 3.6930425 -8.230103 7.80386 -3.4053738 14.867856 -5.3395624 4.490899 -2.0415208 -1.7079957 2.4197404 -2.195802 6.2419205 -0.6717233 3.48815 -3.0871766 0.3168822 1.980799 -7.0301228 -8.600762 1.7805735 5.276025 4.3240995 -8.880494 -3.6865864 -4.3944955 9.687672 -10.407007 2.4817367 2.1134849 -2.8997118 5.6183424 -6.8675966 -1.1145848 0.8211625 6.904496 9.88196 5.288328 3.695817 -3.8955808 -2.717326 6.0717974 -12.990027 11.340849 7.1614695 -6.4122186 10.7440605 6.668186 0.87703276 -10.526858 2.3104935 9.422131 2.0777078 5.6715426 5.6150107 10.889955 7.2251086 -10.931276 1.0884073 2.5892067 6.1657557 4.2352605 -9.286775 -7.83102 6.65703 -7.039193 2.0567138 -2.2703059 -5.553385 -8.838411 5.704873 4.130228 -2.0477412 6.26403 6.1499276 9.529924 -2.915914 -7.581789 3.479948 -8.319106 -5.8273983 -12.2395735 -0.9913161 10.69328 4.1954775 -6.2682676 -3.165049 0.83932555 7.5135117 1.1610795 3.0729322 -2.293052 -5.0473886 2.9975564 12.529289 -5.5425262 1.4499476 -0.31106198 5.4594536 -8.039509 -0.7257004 5.8927402 -0.48196393 -1.1653719 -0.40296268 3.4484255 5.301809 7.5718822 7.853741 5.31607 -6.168384 4.503151 5.223294 6.383174 -0.5535845 3.6563094 5.4077086 3.7255387 -0.8398022 7.632718 7.0726643 3.5162504 5.3132915 2.2984715 -2.1698227 2.718209 4.8643546 1.6401364 -1.3608537 -5.787642 -5.9753447 0.44823694 4.544032 -0.00403767 -3.102207 1.2569994 -0.74422014 4.8450804 -6.9654207 -4.376672 1.9261019 -2.9733272 -9.448828 -6.6264625 2.4832757 -0.058826327 7.160418 1.0547891 0.31011778 5.0639224 -0.43612632 2.0667505 2.5432055 5.9976373 0.743555 -1.3158717 -9.9115505 -7.176599 -1.1071475 -3.007001 1.0278866 -3.2689393 2.6967819 -1.1287493 3.802897 -3.9239745 -5.5959544 4.1445904 4.641992 -1.806124 5.7060184 -0.84397525 6.743976 5.282787 -6.189114 -0.33398962 5.2033668 -6.9186463 3.6195517 -4.9410343 -1.6177847 -4.7693915 -3.854956 3.815774 -3.1103008 6.602423 -0.5511681 -2.1285303 -3.4706292 -4.4484463 6.9765286 9.527724 -0.79420626 -3.8021798 -1.3287606 -0.7769429 -6.867159 -11.328201 -2.842201 -1.8585653 -0.056965385 3.2992742 -8.871503 -12.836976 -3.0813608 12.170232 7.068409 3.9157474 -0.78762233 15.579829 -1.7710073 -5.124875 -14.726235 2.1224804 -0.34531286 3.5058384 5.059821	7alpha,25-dihydroxycholesterol is a 7alpha-hydroxy steroid, a 25-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It has a role as a human metabolite. It derives from a cholesterol.
16757	-0.71464163 3.01045 -0.4058866 -2.8407142 0.60781896 -3.994478 -3.1866477 2.8593285 -3.5066926 1.8938501 1.5586555 -3.240304 0.67730397 1.5580294 1.0289031 -2.5804484 1.0988334 1.2980571 -4.1284657 1.621129 -2.8707116 -1.0960169 -0.43348727 -5.32223 -0.04226499 1.0127434 0.07960373 3.7177975 -2.1817205 -3.21313 -1.8771913 -1.5091238 1.1174423 1.9737194 0.21221314 3.246601 0.8734157 3.5804422 -0.2924871 2.5505 -2.6553926 -0.032721005 2.0319057 -1.682117 -4.5224533 -1.0365272 2.3666353 -0.52534306 -1.2077177 2.0809944 3.6526206 1.3917341 1.7402877 2.7067442 -0.8972354 -1.520595 -0.59658146 -2.7046192 -1.647079 -0.42287678 -0.24116585 -2.2769148 0.3801273 3.3611867 0.3542948 1.6349409 -1.1676911 -0.45961654 0.7713339 0.52295136 0.17377946 2.1674666 -2.0976613 1.4037774 -0.97383744 -1.3820746 -1.3480814 2.7831085 1.2518106 2.946167 -0.0563021 -2.2448032 0.91656035 1.2035978 -0.8173518 -0.91652155 1.1238644 -0.291498 3.9307141 -1.1831591 -0.0048323385 -0.7772693 1.1797687 0.68551505 0.56121963 -0.06471918 -0.48790514 -0.4173154 -2.6943698 0.49896652 -0.39040747 -0.20509341 -2.725011 -2.155746 -0.56200564 1.6860958 0.3507334 -1.8778958 1.4625506 1.7070465 -1.0426185 -1.3089643 -4.1764765 -1.6167719 1.7206352 -2.1346452 2.7990012 1.6358156 0.46034837 3.8436933 1.7612113 0.58009917 -3.588552 -0.7808183 3.685436 -4.8670263 2.0809224 4.0696044 0.919159 0.37186623 4.567369 -0.6442588 -3.2743514 1.044439 3.3836262 0.9113164 -0.84635663 -1.5678266 4.0155096 1.2732083 -2.340095 0.76018023 0.34363052 2.9209592 6.4684234 -6.124939 -1.6828294 2.1077042 -4.0620093 2.1156654 4.95797 -3.4199474 -6.3712044 1.0575638 -1.7272885 0.9727817 2.7044363 2.095666 4.005034 -3.3829582 -3.6778584 0.41680923 -2.101574 -2.770684 2.8943777 -1.1049747 5.958512 2.8136365 -1.9910753 0.21832176 0.5782139 0.55358946 2.8525872 0.47406587 1.058787 -2.1601217 5.312003 0.8328564 -5.7203712 -3.2358048 4.913448 -0.5883492 -3.9373803 0.29953182 3.8940365 1.9934229 -3.8463743 1.3211992 -0.32506624 1.9052258 4.7253933 1.5186657 -0.6525474 -2.1889052 -2.6563694 -0.34078935 2.1216989 2.4363487 1.2074635 -0.5094366 -2.5167172 -3.844975 1.0481398 2.4701455 -0.35355386 -1.5808975 1.2135825 -0.44137865 2.9523659 1.8287148 -0.61403406 3.4110398 1.7153041 -1.7197882 3.152011 -0.7164322 -4.0889673 -0.119327 2.32561 -2.109801 0.1969975 -1.7111968 -4.0542893 0.6710442 -6.621199 1.0970052 1.7682374 0.71102047 -1.803014 -0.19635847 0.6577986 3.4880495 -0.70182276 -1.6429605 -0.95847166 0.37652475 1.4006388 0.14060342 -0.3551181 0.047931656 -0.26164684 -2.136001 -1.2866741 0.073827855 0.34375745 -2.108014 1.668071 -0.7021272 -3.2401156 1.8683743 2.69502 2.448502 0.25994375 -0.52825665 -1.4871529 -0.61799437 3.7393959 -3.0518274 -1.3603182 -3.8999324 -0.17140958 -2.718829 -2.6425269 0.52221376 -1.9202381 -0.621442 -0.3706472 -1.3136443 1.6683959 0.8710807 -0.9565169 -0.57901627 2.1897047 4.065582 4.1235504 0.45812124 -0.33948168 1.2503493 -0.23714496 -1.2605736 -4.0584064 -3.0462952 -1.7885821 1.454751 3.0596244 -0.4963059 2.8076508 -0.50390875 3.6674812 0.30174008 3.4981582 0.49824375 3.451186 -0.9390256 1.074337 -3.015041 1.6553804 -0.38358766 1.990502 3.4762003	5-phenylpentanoic acid is a monocarboxylic acid that is valeric acid substituted by a phenyl group at the delta-position. It is a monocarboxylic acid and a member of benzenes. It derives from a valeric acid.
10290867	0.2099847 2.0608118 0.80467296 -0.20310552 -0.95027703 -3.9219513 -0.37935856 -0.7763393 1.8064917 1.3621701 -0.5151183 -1.5261731 -2.4618561 2.7937663 0.2087102 1.8321301 2.9824476 -1.1239821 -5.409868 3.5120568 -2.6522813 -3.6140425 -2.4532647 -2.3343215 -2.5644405 1.347761 0.5254599 2.6137843 0.276565 -0.30888098 0.641543 0.0636417 1.638517 2.6532845 4.938126 -0.17834409 -1.6838293 1.6925853 -0.27134246 -0.01906719 -3.1534395 0.44464028 0.5279416 0.33562177 -0.16367 0.1683384 0.18099165 2.1154568 -0.04731236 4.816411 1.1025919 -1.1502908 2.354785 -0.23034394 2.0358539 0.6082233 -0.19800447 2.8386576 -1.4829199 -0.6409636 0.9667377 -1.6244786 0.81796914 2.78799 -1.2042437 -1.2392774 0.21654582 2.0314891 -0.24792233 -3.202944 -0.7126163 3.1075642 -2.2506726 -0.76274407 1.4015248 -2.9063964 -2.8671434 4.25001 1.0859364 0.5147199 -1.2028301 -2.8821301 -0.7538024 1.7188272 2.173109 -1.2810392 3.4500556 -0.19101341 3.9774804 -1.6448637 0.68504506 -0.72623825 -0.42624086 0.7596719 -0.6658547 0.8271754 0.37293303 0.78196144 -0.8340387 -1.1529917 2.2266479 -1.4889008 -4.242197 -0.90631837 4.28407 0.9588431 -0.90084344 0.42771024 -0.43775946 2.445198 -2.120021 0.3290323 1.6744184 -0.5580617 4.7872233 -4.482323 -0.7993908 1.2670263 2.7526124 2.4564538 1.6787609 0.65536517 -4.751569 -1.5605955 2.880684 -5.3330417 4.446119 2.042861 -2.802316 3.5743477 0.81213677 1.0327368 -4.82591 3.834634 6.6083384 1.3997726 2.6817968 -0.57991195 4.3304377 4.299569 -2.774893 0.03180391 1.6595702 2.4600344 4.877012 -1.4472454 -2.6485782 4.8497014 -3.5471005 1.8040308 1.3610854 1.625784 -3.9478054 0.38512838 0.11190588 0.37477064 6.2218337 2.5145073 5.191785 -2.7255855 -4.8413596 0.13866445 -3.8552754 -0.63395196 -0.4934287 -1.40575 7.182646 1.6995918 -2.1108909 -0.520427 0.4293749 2.750548 2.5618653 -1.2762514 -0.40909213 -0.14815351 2.0944786 4.29087 -0.9390815 0.95895857 -1.6729726 0.4677846 -2.9425206 0.34866303 2.3247101 -2.2396104 1.8958197 -2.151592 0.9318442 0.08237887 3.5750039 2.8535333 1.3923205 -0.30263722 -1.0675969 2.8961678 1.4147065 0.7104117 0.19959262 0.85677874 1.6763903 -0.6123689 2.8691711 3.2898238 1.5579724 0.9404043 -0.31835145 0.07050401 -0.571718 3.0469732 1.5386466 0.67731357 -1.5451831 -1.1115998 0.9499457 2.034166 -0.3946789 -1.170305 -0.055990085 -1.5995241 1.228685 -1.6732316 -0.77034783 1.6609051 -1.1843377 -3.5136466 -2.0603235 0.14833614 0.43586618 0.38556194 -0.39346004 -0.3546065 1.2535056 0.8329518 -1.0000122 0.15486547 2.7692614 1.0993049 -1.8478845 -1.5632557 -0.9196868 -2.2259097 -1.4810153 0.90719026 1.2021327 0.24939187 0.1576308 0.3199203 -0.70345473 0.011114638 2.2386913 1.160553 -1.8962919 1.8224006 1.2084728 2.647532 1.8973696 -5.4066343 -1.2643124 0.5463103 -3.9721196 -1.2605357 -0.8599545 0.3214832 -1.9893178 -1.528181 1.9222841 0.10448581 3.5996482 0.27214608 -0.22719525 0.53489095 -1.1423093 0.5199461 4.1313977 2.1627538 -0.7739662 -2.3653953 0.19944456 -0.16067222 -1.4857011 -1.8399115 -0.7361934 -0.36077636 2.1420345 -4.1312895 -2.4950445 -1.0557883 3.9248405 0.9581052 0.53437865 -2.8835032 6.2746654 -0.2482094 0.19176027 -5.0810738 0.50333345 -1.8225346 2.4821641 1.980863	3-epi-fagomine is a member of the class of hydroxypiperidines that is piperidine carrying a hydroxymethyl substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the 2R,3R,4S-diastereomer). It has a role as an EC 3.2.1.10 (oligo-1,6-glucosidase) inhibitor, a plant metabolite and an EC 3.2.1.23 (beta-galactosidase) inhibitor. It is a hydroxypiperidine, a triol, a primary alcohol, a secondary alcohol, a secondary amino compound and an amino monosaccharide.
9212	-0.2646632 6.6370234 -3.4628088 -0.17253402 0.79406774 -5.1241274 -7.5964127 0.7193305 -4.5063725 3.6276941 2.997657 -2.8261654 1.2171922 5.7164807 4.9165983 -1.1023967 2.1522315 2.2415776 -5.1003356 2.5440726 -3.5726845 -0.7456741 1.4297402 -2.8418162 1.3517209 -0.7928324 -2.051512 4.5745106 -0.70364714 -4.4504967 -2.2659318 -1.6954201 2.1175733 1.7723491 -1.1906494 3.3367937 2.0438776 1.6900396 -1.0502225 -0.54235685 -1.2813338 2.2796576 4.207242 -4.9436965 -0.80018365 -2.6474285 5.2764783 -2.108801 -1.3224691 0.99290407 5.6721807 -0.4937113 3.7955203 1.8614475 -3.4405603 -1.4793842 -2.2206845 -4.762119 -3.7196002 0.3533579 2.3092754 0.093582 -1.8050984 0.06281051 -0.3595733 0.8984591 -1.9748803 1.5005033 -2.148438 0.7467256 -1.0098258 2.9192193 -1.5999167 -0.30159032 0.42232952 -2.7166197 -1.7629422 4.7586274 5.02868 5.9107265 5.2992377 -2.5585365 1.6814698 1.145067 -2.2405891 -2.0855381 2.1515086 -3.4750926 4.472309 -1.1394987 0.22674477 -4.6676726 0.21401013 0.20223142 1.1878697 2.5726216 -2.0904586 0.18819639 -6.851815 -1.7128278 -4.8797398 -3.8702705 -3.2447097 -1.8932978 4.5630975 0.5434516 1.4513297 -5.1674623 1.11311 0.7607044 -1.1118472 -4.660396 -4.005246 -1.3661832 5.4431763 -1.6333258 4.023784 0.0016746297 -0.6405009 3.2214742 1.4855702 -1.6847779 -4.92197 -1.0670184 8.149133 -5.6832457 2.6060474 2.5499382 1.6645281 1.5899622 4.354863 -0.40944842 -5.1733313 -0.43736953 3.6802797 3.7063854 -2.2311246 -4.9389257 -2.701256 4.0734673 -2.0468693 -0.122877866 0.22020544 2.2824435 7.6607275 -2.3271387 -1.1736392 -0.23694143 -3.2011988 1.897725 7.7986064 -6.0901017 -10.013098 1.4789573 -2.3976893 -1.4834447 2.1687407 -0.92688334 -0.0004532151 -5.574177 1.3394544 -0.84465015 -3.6066709 -1.4191089 4.921343 -0.56525326 6.731599 2.6384754 -3.794651 -3.431456 -1.168163 -0.94372755 4.8302383 -0.8472158 4.729052 -3.451954 2.241389 -0.6530979 -4.618732 1.6613848 6.2843738 0.6704555 -4.4205976 -3.494972 3.0990012 -0.88958037 -8.300255 4.505413 -1.7996325 -0.04087338 5.634951 -1.5705712 -1.1347399 -2.009189 -5.1413174 -1.8567069 5.275154 0.43230328 -0.80374587 0.23903373 0.66748667 -9.700057 0.7032316 1.8178115 1.2773601 1.8632518 1.4421701 -3.7169845 4.6494985 2.06569 -1.559433 8.345753 2.0703378 -0.28926706 4.955548 -0.7995392 -2.4965453 2.0075343 -0.79469264 -4.7597723 4.016137 -8.651816 -3.7904377 -4.438208 -5.840681 -0.6660298 5.597743 -1.9915876 3.3367813 -2.791737 3.4447796 9.259919 3.922783 -2.378398 -2.0312712 -0.63306165 -2.0350847 0.326021 1.1047418 -2.852781 -0.025599107 -4.5934467 -3.5060737 1.4182993 -3.3327103 -3.2257302 2.6350303 0.48575956 -4.0923414 2.1532073 1.7304387 6.0398846 2.3855872 -1.7390789 -2.305262 0.34736574 3.5089445 -2.494165 0.11290122 -5.8255167 -1.1132336 -1.5562367 -6.13834 2.287802 -6.7259803 -2.0840518 -1.9988792 -0.88533854 0.030694084 4.3728223 2.2986615 -1.3417298 -0.4555557 6.368133 6.8739924 -4.051482 3.7698236 5.646287 0.342838 -1.8685403 -5.701939 -6.483291 -3.6569927 7.074746 3.6093392 -2.3256729 2.6462667 0.6090226 3.3753567 -0.6297753 -1.0277234 2.388451 5.527976 -1.3914793 2.5748618 -1.5703273 3.7698817 -0.5575806 -0.3638427 3.9520986	5H-dibenzo[b,f]azepine is a mancude organic heterotricyclic parent that consists of a seven-membered nitrogen hetrocycle fused with two benzene rings. It has a role as a marine xenobiotic metabolite. It is a mancude organic heterotricyclic parent and a dibenzoazepine.
21598365	-3.7497616 5.849802 -4.5347657 -1.0646026 -6.121286 -2.820266 -7.9975853 2.462707 -1.6973526 4.4078298 7.8781085 -6.745943 6.368553 16.025743 5.346575 -2.6001873 9.426016 2.557551 -14.818326 5.847416 -4.966086 -1.7743706 -1.2067977 -6.198429 -5.8348103 -4.378079 -2.4570482 11.56228 -5.4005556 -7.2237163 -1.7692006 -2.1977413 4.127306 7.557952 4.887152 5.373742 3.7675524 2.1186318 0.19869553 -1.048073 0.34231597 1.5900348 3.0977936 -7.2643795 -2.4931426 -4.472266 8.0124235 -5.044686 -0.3885714 -0.8403302 9.309755 -3.522727 6.911533 5.164666 -2.6588264 2.8582144 -4.100873 -5.3707123 -5.7764893 -3.6179254 0.33735013 -0.5698091 -2.7565138 9.060842 -2.351431 -0.0015049148 0.53008884 2.4114592 0.18267927 1.2206984 -0.24083507 4.9559555 -4.3890796 -0.6476232 -0.72518486 -0.45810133 -8.182941 8.929602 10.074269 12.255139 2.3486214 -2.026361 4.720321 7.985739 -1.2461921 -1.7231865 2.6698792 -3.9210944 11.650005 -5.4866586 -5.1203494 -3.8864536 2.63135 1.3931679 -0.59963644 6.0400395 0.9836533 1.7643019 -5.3939924 -0.22336757 -2.1226804 -5.5317955 -5.6529865 -1.5208129 3.8106525 1.1355407 3.5028865 -6.8457875 -0.18204013 7.461107 -2.807814 -6.7604513 -8.104405 -6.6355996 4.2532277 -0.78821933 2.0941133 -0.528837 4.775361 6.9626985 1.7605542 -2.941722 -6.2776537 -0.5391149 8.613543 -11.490103 9.308024 3.6612785 2.473731 7.043447 6.5136647 -5.43247 -11.963481 1.6015049 11.642304 3.823235 0.87478065 -2.2908065 6.493089 10.929137 -4.8559775 -0.6500404 0.68087745 5.3720875 12.578964 -8.9049635 -6.1886525 5.232805 -8.470898 1.4637786 6.434041 -4.5466976 -19.574602 4.0604625 -0.15710686 -1.9741752 2.3305793 2.9285595 3.6413784 -9.084864 0.19937591 3.909816 -9.43236 -2.4345965 3.6341202 -5.9193892 13.289523 7.874347 -5.3420362 -4.2625003 -1.2787576 1.2574935 6.3100505 -3.5371852 5.300507 -5.640896 4.5157986 2.364124 -1.7699116 4.5495625 7.0204606 -1.9745188 -3.856608 -4.741716 7.5604296 -5.9811344 -13.740515 8.230823 -1.4933393 -0.85510904 12.769268 1.7968495 1.5593714 -4.4463735 -0.6418719 1.040912 5.7703023 -6.422373 1.8381146 0.28173482 5.1291757 -9.961955 4.4836516 3.0306535 -1.8803911 4.9994326 1.8819329 -7.8162327 8.6763115 4.451949 2.8841276 11.738222 3.9071355 2.6238832 8.920293 0.9212121 -1.2251475 5.8398485 0.28937852 1.1313566 6.874177 -13.046815 -5.3716855 -3.2363036 -12.687739 -1.8767117 6.132791 -6.9680066 3.700956 -5.025644 1.4645631 11.712614 6.8731847 -5.5241985 0.2631338 -1.3653842 -1.4989157 0.60913694 1.8013161 -4.266324 1.1343963 -8.658011 -5.783492 -1.9161382 -2.5604155 -1.6723068 6.224697 0.52556205 -6.268777 1.106582 5.1733665 8.883335 7.062634 -0.3092998 -4.5322046 1.8310345 4.9374804 -7.489842 -0.43012977 -6.447276 -3.1382136 -2.4175284 -11.682136 1.0040375 -9.725532 -1.415119 1.0562279 1.5859476 2.7410505 3.907379 1.73503 -4.1773143 0.50777084 12.896828 9.934931 -8.589597 5.095738 10.495106 -0.63087785 -6.5594482 -14.225723 -7.264955 -13.437592 9.114653 7.3474317 -5.499322 -1.7208439 -0.07016523 6.590393 1.0062317 4.1021547 2.3910346 12.514371 -4.1608753 2.652286 -4.105271 2.6972196 3.086939 1.1878004 4.9142303	Oxaline is an indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an enol ether, a member of imidazoles, a lactam, an organic heterotetracyclic compound and an indole alkaloid.
136351785	-2.87165 5.8868775 -1.1525053 1.2856094 1.5361636 -8.055864 -3.6463656 2.021468 5.2417064 1.1751121 0.53469765 -4.657076 -1.347884 9.493464 3.0603797 -0.58839256 3.0383744 -0.5799743 -15.606981 5.4895954 -4.1587377 -7.3641114 -6.8995914 -4.144964 -5.2845235 1.6087232 -1.0970144 4.3298187 0.024926722 -3.2691808 1.1235036 -1.6875461 4.6383953 5.1975303 9.495264 1.5567251 -0.22126354 4.224693 0.5099601 -1.9868826 -2.5423522 -0.61354864 -2.0129793 -1.9356291 -2.4813008 -1.7806708 3.3210535 1.5113078 -0.071531236 7.4412055 5.564941 -2.622212 4.1982894 2.301507 4.6972017 -2.968173 -1.3500746 -1.0087085 -4.310496 -1.0801976 -1.2471744 -1.0914565 0.8705868 3.724492 -3.5340197 1.2744932 -1.3116663 5.0930395 -1.6211101 -0.66540265 0.09591995 2.776527 -5.1649036 -1.575973 -0.4670483 -0.7529111 -6.3003445 5.8397655 3.7661023 5.7255917 -2.6627848 -3.4061463 1.4058841 3.2876616 -2.39575 -0.48842603 5.9874954 0.1191021 3.7139437 -2.3822708 -2.0403152 -1.1158332 -0.60000145 0.72965646 -1.8574729 0.15986606 1.8237416 0.21653396 -2.3952937 -2.2431228 1.7916303 -1.9189552 -9.287468 -1.0194613 7.57328 -0.25148034 4.3364053 -0.18049249 0.30589938 1.3245062 -2.0950077 -1.6687176 0.03524851 -2.3941493 10.562773 -5.939292 2.744158 1.3353858 6.7697625 6.519593 5.3069234 -0.05790913 -9.75138 -2.922277 6.21668 -7.517752 10.6723795 2.1981483 -3.3988113 6.699115 4.7544055 1.6948771 -8.958959 6.3653393 14.534835 2.0873303 2.8370054 -3.3991737 7.8784065 10.207019 -2.1771588 -2.6653252 2.0066595 5.9808197 8.887119 -1.3557023 -2.779158 6.373023 -9.59492 1.7649343 6.061673 2.432928 -13.866898 -0.12338605 -1.147407 -0.08236016 12.261935 1.8667254 4.4301224 -6.9712033 -5.0393887 1.5439811 -6.323205 -3.7537918 4.1460347 -5.8106413 11.910361 5.0137305 -2.988201 -2.1073158 -0.7175809 0.47618634 6.113473 -3.5363374 0.97467697 -0.5023331 3.86696 3.9536235 0.29979894 0.841186 -1.1779171 -1.2185247 -3.0028157 -2.6721113 5.4826074 -5.659676 -0.4378477 -0.59133476 2.8329985 -2.5563958 8.46306 3.1152043 -1.6651438 1.2563689 -4.333943 3.1926186 0.81120336 -2.3390076 -0.60222924 -1.9012953 3.2129593 -7.172022 5.6700907 5.250855 1.8364921 1.1345785 0.59815365 -1.92858 4.900968 4.526521 0.3452266 5.1995187 0.11715485 1.4013182 2.2948966 4.632343 0.5699495 4.217331 -0.44741526 -4.502099 -0.11248426 -10.319276 -2.4475038 2.0430765 -6.876538 -5.8194385 -0.7481513 -5.618616 3.744386 -2.7159085 -1.1125836 3.1185532 1.0352094 1.8916417 -1.1720923 -0.22254398 4.7755637 -0.31022525 0.7358373 0.008493915 1.3188864 -7.694025 -4.5963297 -1.02567 4.0240545 -1.3941042 2.7580073 -1.3822072 -0.257794 0.6426329 4.9078856 3.0361278 -0.32140952 4.4271135 -0.077672586 3.8675394 2.7338955 -11.6444235 -0.63292336 -0.8746212 -3.6151757 -2.7037308 -3.4397135 1.9809966 -4.038888 -0.6291143 2.642957 1.3835374 4.434248 2.1089728 1.5261095 1.138073 0.47071284 4.8851857 10.041599 1.2368132 5.515752 -1.3136363 0.17715432 -1.3609641 -1.6078376 -6.1080503 -3.1952622 2.7226093 5.259822 -6.9758315 -2.5821502 -1.130887 5.447326 -1.8169179 1.805399 -1.8393656 9.209726 -2.6912274 0.10226819 -5.9414597 0.67180234 -1.2281283 2.17187 1.7676474	Epoxyqueuine(1+) is an organic cation that is the conjugate acid of epoxyqueuine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an epoxyqueuine.
71296184	0.589988 8.448625 -0.41171473 0.06904735 2.8824542 -12.195793 -1.3814857 3.4817777 2.410076 3.7845764 3.081306 -6.0027847 -2.2254736 6.0834618 2.8988218 -1.4671512 2.8260443 -1.6950641 -14.21351 6.8061647 -5.049652 -6.897356 -6.154811 -3.9928238 -4.5684257 1.8699259 -0.5336661 5.206913 -0.68240786 -3.8752372 -0.0028995052 0.20597464 3.6251574 5.1883984 6.983845 1.99615 0.5654088 4.8002725 0.30698064 -1.7739248 -5.9575167 4.144148 -0.40817484 -2.220471 -4.6031814 -0.91343266 4.269023 -0.64765173 -0.9808614 6.307082 6.0681267 -0.97749525 4.6410637 1.7008487 5.4045434 -1.1846778 -3.7355652 -0.9048563 -4.7243047 -3.0621238 1.8074603 -2.9375303 1.6865987 4.500288 -2.3927016 0.8197 1.0425833 2.0839405 0.27830023 -0.6413823 0.6445784 3.5365956 -5.033111 3.1036735 1.0239263 -1.2066864 -8.047254 7.034967 2.4193504 3.213201 -0.22856292 -4.986187 -1.353545 -0.2846923 -1.0663831 -1.0639075 5.470272 0.40904325 6.119596 -2.7945511 -1.6763495 -3.9180539 0.8273691 0.58461165 -1.2016528 -0.24867131 6.0981216 -0.60916126 -1.0575533 -1.679437 3.0295653 -0.18258217 -7.9253283 -1.0087271 4.4952745 0.8023418 1.7921274 -1.6066048 4.019629 2.644068 -5.598222 -0.6139684 -0.57651037 -1.6821145 9.394733 -4.129699 0.70872355 -0.047493704 4.235105 4.5888486 4.8966618 0.0376828 -10.170781 -0.8381715 5.1834755 -8.590734 8.399538 6.4609303 -3.881174 5.1667213 2.8383474 2.9812105 -6.9235926 6.3841486 11.750543 2.0511498 3.536906 -2.0271049 6.3315754 6.660936 -0.8261479 -0.14661342 1.4093456 3.5595124 12.700868 -5.262433 -3.0448313 8.513889 -8.987698 2.6374354 9.309703 -0.8010709 -10.362138 0.62340015 -2.3004706 4.140192 9.211037 4.7178617 6.9991136 -6.021972 -5.619237 -0.2633172 -6.4316854 -1.6907374 4.4882307 -3.205081 15.440848 3.9923444 -5.2745676 -2.9815755 2.8450499 3.7377765 7.3000617 -2.2483506 0.4907666 -1.1522484 7.6096315 2.8421254 -0.16152689 1.6833547 -1.250084 -0.03118905 -6.1174564 -2.8093493 4.0224724 -0.16871586 0.7553334 -4.3342276 0.73530626 -1.6867406 5.9598613 1.5590299 1.4920777 0.480067 -3.0882452 3.324835 2.6462853 -0.805057 -2.368632 -0.86936796 -1.2726706 -5.9247284 4.3965983 5.425445 4.57153 1.4473565 -0.85157555 -1.2733077 4.784111 5.6259184 0.6569443 2.745299 -2.3135133 -0.33689958 -0.35217494 4.0691566 -1.1015959 4.226764 3.6370955 -4.246762 -1.0158801 -7.5199814 -3.229353 2.8050609 -4.2148223 -5.2629232 -1.7857094 -1.1063882 1.706952 -1.1957586 2.2544131 6.2128234 0.8737621 1.6178725 -3.5988035 -0.0065231323 3.8421862 -1.000389 -2.7668571 -3.3935575 -0.8044455 -3.0128577 -2.0837653 0.41270792 3.5298839 -1.202157 0.24880424 -3.3589087 -0.5368034 0.07212083 2.3840485 4.2439337 -0.14866395 2.0143623 0.55166847 4.693021 0.44429183 -8.879794 -3.1171222 -1.085889 -3.6265807 -2.5303373 -1.0997393 2.0520833 -0.7344469 -2.7360463 2.5490658 1.0822774 1.653324 1.4984629 0.78557515 1.6541644 2.3071582 -1.0329046 10.225418 4.200668 1.6549323 -3.0240498 2.450315 2.5305026 -0.363982 -6.348762 -2.8518355 2.7358549 3.6793678 -6.992681 0.96105266 -2.781738 5.2419434 -0.50581264 1.5324765 -3.32033 7.8349333 -1.9461467 2.2436478 -6.106386 -1.0975318 0.010193929 2.6701407 4.1588635	4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate is a ribose monophosphate that is 4-(beta-D-ribofuranosyl)aminobenzene carrying a single monophospate substituent at position 5'. It is a ribose monophosphate, a C-glycosyl compound and a substituted aniline. It is a conjugate acid of a 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate(2-).
60613	-0.4249975 8.589556 -0.8011098 -2.4396486 0.8952713 -7.86336 -4.2023187 4.4493947 0.35428536 3.2818475 5.881185 -7.0753593 -2.5210428 6.678537 -0.72848076 -0.9624586 0.41730627 1.6134639 -10.709124 4.6199756 -5.291703 -2.3729665 -4.977749 -3.383162 -3.0994759 1.3111925 -2.2442117 5.4184732 -1.4046786 -4.6886587 0.4262468 -0.897087 0.63292456 3.5421145 5.1589146 2.3552847 1.1179051 2.8820107 -0.5724432 -2.527623 -2.5571837 0.7410301 -1.0144157 -2.6748428 -6.951787 0.27834418 3.084683 0.45201233 -0.95564365 2.4234862 5.801461 -0.09864578 1.9546788 1.9197836 1.8763185 -2.7519445 0.18926631 -2.9740796 -3.8188877 -3.4830127 -0.5418216 -3.9480767 4.3406963 5.287708 -2.1545534 0.54661894 0.7541748 0.8275508 1.5667801 1.7462809 0.94598794 2.674892 -5.375326 1.6997622 -2.8909106 1.0542487 -3.7618275 6.4179277 2.5975423 3.2373605 -1.780133 -4.2076516 0.8383405 1.029232 -1.6947972 -0.43756467 5.269666 4.4427342 7.8392935 -3.8241339 -1.6952981 -4.3467703 1.7632164 -0.09939968 -1.94254 1.8047698 2.456877 -1.5154381 0.8376589 0.6627364 1.8422018 1.634667 -5.783311 -2.4110992 -0.51274645 -1.8957039 2.4499002 1.3934131 0.84364563 5.7697215 -4.7949033 -4.281311 -4.152502 -1.6434617 6.9600816 -1.2565992 0.036452994 0.6593099 3.4786503 4.190363 5.194359 -0.9410552 -10.20969 -0.011890128 2.5702298 -3.722325 8.81167 7.3885202 -0.3557484 5.008199 4.4076385 1.9416927 -6.732664 4.630903 9.843279 -0.07332241 2.9919598 1.1626956 8.184752 3.7961648 -0.42056918 -0.16815513 0.9312478 3.2621667 9.744628 -5.599823 -2.6232557 9.639231 -6.2748885 2.237875 7.344114 -0.07827078 -9.356644 -0.32063192 -1.9661456 3.2951498 7.7743387 6.1100416 6.17239 -5.190102 -2.3298664 -2.0670893 -8.5054035 -4.1530533 1.7718977 -5.5580163 12.493649 2.2783093 -2.399785 1.440137 3.2123625 -0.20026591 5.431289 -2.2792156 0.64598614 -2.0727854 8.230093 0.7409323 -0.46756315 0.22959484 -0.2031562 -2.0721283 -2.7131798 -1.208811 5.3626256 0.28945848 1.209739 0.79283184 1.7771314 -1.9447262 7.5227356 3.4725575 0.6598592 -1.8861225 -3.1908693 2.4204497 1.164221 -0.8655822 -2.3801541 -1.6254985 -1.9474814 -4.2492366 3.4359922 3.961286 4.1325903 2.0888934 0.9484401 -2.685381 4.888451 3.458981 0.5527213 3.0509596 1.339122 4.3068247 -0.19258223 2.5106301 -0.85777324 5.155309 3.5810513 -2.0275173 -0.95568544 -8.711199 -3.3252966 2.350813 -7.383329 -1.7966826 -1.2052151 -1.8994893 -0.98208886 -2.7412038 2.2968853 5.1017876 -1.6083682 0.6403941 -1.4724987 -0.6672565 5.335677 0.39734918 -1.2079904 -1.3212216 2.2121007 -3.7726054 -3.1496365 -1.2047184 3.840005 -1.0993404 0.325208 -1.4815075 -0.8763894 0.5745409 5.181494 2.2003086 3.1704009 1.0591288 0.6145213 1.5689292 0.5282837 -6.007356 -1.7938201 -0.8816984 0.031481564 -1.6148999 -0.84848374 2.5559318 2.4660232 -1.2945911 1.0667938 -0.5069155 0.73503196 -0.0924785 -0.3667171 2.260807 1.8304158 -1.3171095 9.768572 5.253976 2.1353378 -5.8056307 -0.9686956 0.43104267 1.833041 -4.5248566 -2.3591325 0.39675826 4.2983193 -2.7913814 1.1432791 -3.361865 0.7745356 -0.6567348 1.523864 -2.338939 5.8854313 -5.259571 1.3316969 -5.4222417 -1.7224658 1.6608802 1.7889613 2.410942	Cidofovir anhydrous is cytosine substituted at the 1 position by a 3-hydroxy-2-(phosphonomethoxy)propyl group (S configuration). A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients. It has a role as an antiviral drug, an antineoplastic agent, an anti-HIV agent and a photosensitizing agent. It is a pyrimidone and a member of phosphonic acids. It is a conjugate acid of a cidofovir(2-) and a cidofovir(1-).
86289717	9.818748 19.035833 7.5322695 -12.632659 4.1891794 -23.753397 -3.3498511 15.256888 -0.39606026 9.078748 15.317187 -16.300018 -3.921724 -0.29877618 -1.8577793 -10.3815565 0.0077313334 7.4347687 -28.855368 6.4997597 -18.946974 -15.687972 -7.700282 -23.196875 -14.018521 13.903257 0.9550701 18.093142 -11.874285 -13.015521 -0.10141332 -9.624873 -1.8378649 14.608133 23.363012 9.802169 -7.3930507 30.145552 -4.1561613 11.889627 -14.941185 -12.099154 -4.8881793 -10.013837 -21.810066 2.140087 -1.1602944 6.694521 -4.9314847 15.495848 24.998158 3.1218805 17.547655 10.8879795 20.991192 -14.462712 1.3657938 -1.4839438 -9.049704 -8.201619 2.3849556 -23.499662 3.534214 26.147648 9.012379 3.5910857 2.9831047 -1.0461712 10.176017 -7.0433064 -0.4792024 1.7901542 -17.95294 13.3882885 -4.1031613 -0.6801453 -16.038027 15.053948 3.351736 5.0473905 -14.749173 -11.437831 -3.2607276 8.803991 3.6717582 -0.6358924 16.589153 11.906838 26.422678 -11.267492 3.3227892 9.982124 9.761297 -2.393169 -4.809219 -1.3428935 17.033789 -2.4375722 14.585737 10.649123 18.104942 11.063434 -16.348505 -3.2899947 -16.05189 5.564074 4.0975976 -1.4964746 10.14139 21.231432 -16.02365 8.276213 -12.642184 -0.5646788 13.783417 -0.29242015 -5.230403 3.7258792 18.62417 16.865702 29.19505 5.1600227 -27.262503 -2.3794053 10.5840225 -36.33485 24.110367 26.271738 0.071394324 18.934269 21.254902 -8.494027 -14.6921215 16.916641 25.799217 -0.1302403 17.363472 2.6586118 31.817322 7.656108 -12.129947 0.92506814 -1.3339056 10.947505 32.930653 -31.026537 -8.377133 31.770674 -20.576672 4.4494777 14.980333 5.163616 -20.890224 0.2956311 -8.007909 11.459807 23.167854 27.11018 35.925224 -4.3255363 -25.685005 7.6468387 -19.457663 -13.271347 16.074772 -4.59795 26.315634 18.466415 -21.662844 12.322044 17.046331 25.066822 2.0838413 -1.0510404 -5.8546243 -3.6790476 32.44744 14.981066 -13.537301 -22.157394 -3.4510295 5.563308 -14.116032 0.22193792 11.010174 4.329925 0.55043876 -1.4641252 11.302624 13.447992 7.077547 30.41575 -0.47736162 1.4817264 -5.755319 2.8764305 5.656242 11.676348 2.0039818 2.662988 -18.7537 -5.640886 12.385474 17.094349 9.276174 -7.4745064 1.6125524 4.3838744 6.0704637 13.339105 -7.836425 -4.770636 3.4219885 -14.59754 -5.420971 0.9170289 -12.121699 -0.5893646 24.929949 -6.165617 -10.275965 4.918667 -11.2447 13.901348 -32.63642 -6.134198 -11.095387 0.66631705 -9.917464 11.008488 0.8476147 10.037171 -9.457951 -8.410015 1.6492755 0.866524 30.758348 -4.2055254 -11.586693 -0.50256515 0.17342228 -3.9523997 5.7486696 -8.56571 15.333503 4.8366838 3.5008595 -4.9617844 -3.602656 9.615919 11.651821 -2.1055048 -3.499951 3.3807635 6.1976986 2.0012584 7.8232894 -23.183155 -12.796564 -3.9680104 1.3421876 -10.733721 3.523892 -9.955433 16.20483 -4.038142 0.39643478 -9.739805 16.58313 -8.510157 -8.388623 -1.2513024 9.249766 -1.4190733 14.029321 27.318869 -6.9489217 -20.69645 15.168863 -1.1488845 -0.61169 -9.6561985 -11.348568 -5.441584 20.40062 -0.051300555 3.8772755 -10.152737 11.869843 7.307188 19.25773 2.583899 18.930752 -3.7544405 10.069408 -19.42755 2.8918636 0.6093973 12.699147 13.5473995	1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3',5'-bisphosphate)(5-) is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-) arising from deprotonation of all five free phosphate OH groups of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3',5'-bisphosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3',5'-bisphosphate).
3749	2.215603 9.565517 -3.0656998 -4.68808 0.36112437 -1.8828508 -11.363109 5.3185167 -6.449734 5.6665587 9.080288 -9.311293 3.1539967 11.655713 3.4899952 -3.8783317 4.92851 4.2303386 -9.553574 3.8406637 -6.406519 0.104873866 -3.8038986 -7.781161 -3.5204787 0.37612566 -2.3952718 8.814909 -4.393892 -7.6634064 -0.6402608 2.1700602 2.169157 5.5266595 4.513952 4.1080236 2.781202 3.2229292 0.73752785 -1.1553829 -3.3439434 0.0017597154 6.5729465 -4.762071 -4.7388506 -2.0487745 10.126163 -4.983349 -2.694848 1.1656108 9.126379 -0.2532835 2.9739377 5.02652 -3.3703272 0.88746476 -1.463796 -5.600904 -6.2813077 -0.3766058 -0.4933853 -4.2253385 -2.2387547 7.838445 -1.1013088 1.6052663 -3.359899 0.35135898 -1.7947371 4.9721622 -1.3731188 1.3818645 -3.2011592 -1.8456986 -0.93131447 -0.48051843 -2.9747953 11.739114 9.3355665 9.899215 0.69502425 -4.222177 5.244599 6.404474 -2.4235418 -0.38207132 4.582614 -3.343928 13.941246 -7.5352674 -1.5714238 -7.59449 -1.3937688 -0.6456164 0.16605759 4.694295 -1.7440432 -1.838062 -5.815584 2.9219744 -2.8918428 -6.471144 -7.5418744 -2.5592623 6.2310743 2.8825812 1.0806301 -4.71 -1.875236 7.5359755 -3.99102 -2.6526182 -5.91668 -5.456584 9.757007 -5.181777 4.259414 0.9007831 4.7233915 10.620312 3.295107 -0.55005485 -10.9263315 -1.6928225 12.497726 -9.277679 10.254619 6.7959304 3.6580522 5.1271815 8.277441 -0.2196739 -13.371598 3.9320517 13.281155 3.8441987 0.26850095 -4.7062626 6.607588 8.959401 -3.9271507 0.2071784 0.9087126 7.485125 9.896556 -8.185233 -6.973643 6.376658 -8.843003 3.979413 9.70987 -4.571924 -15.41397 2.6804662 -3.5732431 -3.3624957 4.718901 4.1441774 3.1410475 -11.116755 -0.2553779 -0.15543018 -11.636503 -2.8622499 3.919469 -6.1646852 14.090724 5.0849733 -1.1233141 -1.7246667 -1.3565521 -2.5295599 8.107984 -1.9565184 3.4529343 -3.9296706 4.268377 0.19061792 -6.627059 2.0632389 7.412317 -1.5337458 -6.2517686 -2.0260434 8.785379 0.21850117 -6.9040627 7.0183864 -2.9235823 -0.47551465 12.973133 1.7457185 -0.3087832 -6.311088 -5.229481 -2.1643753 2.824842 -1.1394703 1.5289067 0.54455894 5.151697 -10.866512 2.2841337 4.736722 1.8368444 5.540438 1.6227531 -4.468565 7.700229 5.1527123 -0.29725695 10.376833 6.716181 4.523644 9.248184 3.6667268 -1.5238402 3.3841171 -1.5115743 -0.7050654 4.7635283 -17.1706 -8.492658 -4.7630305 -12.408966 -1.6510355 8.3816185 -8.507366 2.5087736 -3.7737184 -2.0118651 8.61045 4.8366394 -4.3938036 -1.2123989 2.9859533 0.21866496 2.2721128 4.1051507 -2.1402068 -0.3000635 -11.825942 -9.298322 0.76764226 -3.1851141 -4.419321 8.709073 2.2282248 -6.907805 1.3244812 5.853619 6.0286584 8.161172 -1.6932482 -4.243486 1.7006454 6.332011 -8.106715 -0.3629115 -12.076697 -2.8635986 -2.0188105 -11.367725 5.7179413 -8.540503 -2.8748066 -2.5671444 -1.2088597 4.4650817 6.438922 1.0691572 -0.552537 0.17865747 12.432287 14.903969 -6.3745213 2.1138165 3.1859932 -1.5152719 -4.7516937 -9.11051 -11.563265 -6.217154 8.121387 5.958701 -4.9361606 1.793626 -2.4244945 7.7518487 0.50574005 3.1923685 2.3768728 9.792567 -2.1923027 3.4491994 -7.1929517 3.5946684 1.692784 -0.60531455 6.2177234	Irbesartan is a biphenylyltetrazole that is an angiotensin II receptor antagonist used mainly for the treatment of hypertension. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an environmental contaminant and a xenobiotic. It is a biphenylyltetrazole and an azaspiro compound.
10814871	8.010479 5.4756093 1.5980259 -5.082129 -6.6795793 -5.2632837 -5.560586 -2.0232525 5.107757 11.407698 11.202813 -10.09382 -4.509266 15.277058 5.1387215 1.1049299 18.574615 -3.9874904 -11.842715 7.421801 -4.5938063 -17.326647 -12.716543 0.7419008 -11.55874 4.5955667 -0.64714533 18.715836 -1.4880521 -9.959913 3.3493469 1.9781175 -2.4321856 7.742334 15.46092 -0.49512613 -2.642625 8.7679 -7.0564528 0.6657229 -9.67694 5.271888 21.43234 -4.2422256 -3.593455 -0.6688893 0.46863556 0.71075666 -5.023762 6.266977 7.9625793 -9.382949 5.27203 0.5931039 2.2964084 13.608371 -0.73846686 13.9880905 -1.1143794 -1.8967661 11.3588085 -11.43406 -3.662738 19.53602 -6.1334777 -5.642766 2.250263 3.4134836 2.3513458 -5.101717 -7.825244 0.96548295 -10.603796 -2.6458018 6.8227043 -5.961769 1.3684542 15.841801 4.0841885 5.930118 -4.801181 -3.5048175 -1.5129983 10.435158 4.3211546 -6.421745 4.8775363 -5.749454 15.311119 -3.2944841 7.381174 -1.9544525 -6.264495 3.6097136 -0.07320385 7.5595613 -0.71680427 5.4954996 -9.976106 -3.3860657 2.5705035 -12.613954 -8.266187 2.2095432 6.2733307 8.95247 -9.361582 -11.768474 -4.0417285 13.040962 -11.065789 8.712858 5.1260495 -1.960189 12.059124 -7.635491 -0.47440326 -3.0217507 7.2675667 12.734038 4.764221 6.8146214 -7.2103662 -2.849575 12.630436 -15.0926 10.940511 4.623114 -4.3820796 10.930607 -0.23713674 2.3167243 -14.554702 3.4040978 14.0019455 7.403009 5.33537 3.1204016 17.444582 9.665807 -10.174319 1.8460579 4.2408996 6.3804097 3.7632782 -12.919948 -11.584674 7.719361 -5.4303575 0.92170745 -7.358851 -2.2025661 -9.179775 4.4341593 8.096339 0.07272381 8.068079 8.739631 12.999432 -4.9510336 -6.2825246 2.1476514 -8.6412945 -4.617196 -16.365086 1.2737627 15.169599 2.542648 -8.34885 -4.202394 4.7897353 8.960755 0.61370736 -0.24977095 -4.430112 -3.5242045 0.48429772 9.7286 -4.5988154 2.1767244 -8.427633 5.1607428 -11.580706 0.5986562 9.113634 1.0384022 -7.0088696 2.432396 2.1156108 1.0971731 12.267225 7.8708 5.9429607 -8.720531 5.900282 2.1089208 11.5495405 -2.1785355 3.1234121 3.8262148 3.4767702 4.346024 8.104755 13.462574 5.1706004 4.608481 9.043206 -1.2732177 4.3998885 9.067406 1.4970696 -1.2627227 -10.860232 -11.054611 5.1213355 1.3736535 -0.55623144 -3.7822914 3.9394705 4.7400613 7.1213055 -6.303705 -7.774351 0.60402584 -0.068655506 -13.905754 -4.849078 5.7338843 3.439227 10.0787945 -2.5203025 0.543085 5.2986484 -5.6465564 2.2302432 4.183678 5.3787775 0.2768256 -5.9991035 -15.316328 -6.69388 0.68177724 -8.121092 3.0735533 -7.3788066 -3.435838 -2.4070427 8.539176 -5.4605684 -7.0289445 2.3175817 2.3242102 -4.425874 1.4373668 2.2052405 11.280704 6.0441866 -6.9058805 2.9990232 -0.641607 -12.9564295 0.94525754 -7.1556525 0.36369228 -3.883023 -8.25215 5.189354 -1.5964048 6.8858075 -6.4778166 0.7765798 0.51829153 -5.8360643 15.445854 10.263457 1.5083063 -4.79839 2.7927861 -4.136149 -7.0499578 -14.067263 -3.9748912 -0.7317147 -0.7123611 -0.042167366 -8.843182 -15.829491 0.7199376 13.941389 6.753808 8.827717 -3.5868526 19.860945 6.722114 -6.8283496 -18.963663 1.4269501 -5.10737 6.5208807 9.892263	Nipponogenin E is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 23 and 29. It has been isolated from the stem bark of Kalopanax pictus. It has a role as a metabolite and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
56679736	-1.6317345 5.493858 -2.2463894 -3.3522608 0.54490805 -5.401783 -6.881783 2.325915 -2.1803312 3.259605 4.6507907 -6.6637855 0.8136412 7.004019 2.972326 -3.4971907 1.3497251 -0.29418516 -8.588118 3.734813 -2.849377 -1.6427262 -0.62702906 -4.845235 -1.8108302 -0.6193776 -2.29929 4.619242 -1.6531847 -3.7665756 0.10194346 1.1251603 2.690877 3.6984043 0.38318083 2.438045 1.0823156 2.1189866 1.7767224 -0.40096962 -2.329817 3.304133 -1.0738634 -3.6977623 -2.1275222 -3.9044025 4.997659 -4.143113 -0.12526737 2.9286492 5.522285 -0.9142532 3.1272998 3.889995 0.17408842 0.4674529 -2.3888326 -4.2611933 -4.781075 -0.316276 -0.5824256 -1.2985008 -1.1631826 1.9213653 -2.5103476 -0.06866723 -0.009374596 0.8583116 -1.9707916 4.2126894 1.2541761 2.3323553 -4.733948 -0.25391817 -2.6060855 -0.16168626 -5.0403724 4.628478 4.064786 6.5412307 0.9643701 -3.7429934 0.5718979 0.807584 -0.916045 -0.15277693 -0.41956446 -1.778709 4.7310266 -2.3841677 -4.5337725 -5.4262514 -0.05819486 0.6764092 0.8323412 0.04330221 -0.19040698 -0.092013076 -2.6664255 0.20668963 -1.1155344 -4.948766 -4.7703958 -2.735875 2.3620818 0.38947502 1.1668043 -4.216395 0.6134864 1.9923422 -1.6913927 -2.9638746 -5.191579 -2.365536 5.937261 -2.970649 4.4676323 1.4364313 1.5732745 4.153974 3.3144794 -2.8022826 -4.1048074 -0.15444116 6.409822 -5.6192675 7.593605 3.7019317 -0.31801382 0.98799473 4.848606 -0.14322159 -6.2580695 1.2269276 7.1279397 2.9969487 -1.6876721 -2.8006628 2.6246388 4.6379404 -2.6185985 -1.6041025 -2.4188244 3.3875477 6.4298544 -5.313549 -2.1597302 1.1893187 -7.0026307 1.8572377 7.5742745 -2.8701987 -10.172906 1.2961559 -1.2511686 -0.14793777 3.6344745 0.66551256 2.0363634 -7.229199 -1.8233814 -1.2836651 -3.5961823 -1.4170358 5.2168674 -3.533454 8.808329 2.9224663 -0.664963 -2.265991 -0.604211 -2.8143156 6.045203 -0.9648465 3.3490098 -3.7284322 2.505497 0.55018926 -2.5034645 -0.30020857 4.6594367 -0.737808 -2.982527 -2.6083124 4.402462 -1.518102 -5.956836 2.5340116 -0.92613417 -0.19847615 7.8378673 -2.0664663 -0.8837685 -1.9084871 -4.1914306 -1.9528406 1.330689 -1.8753467 -0.07796942 -1.4553343 1.5365784 -6.5182796 1.1634505 3.3755689 -0.63685733 1.7327361 -0.6022122 -0.21067262 6.311913 3.159342 -0.45930725 6.2788906 2.901063 3.0472748 5.2182994 3.645427 -1.4229047 3.1613543 -0.8999531 -1.3346566 2.8803933 -10.032807 -5.110621 -1.9574063 -5.993548 1.0395098 5.718946 -4.7944517 1.0968751 -2.9656577 -0.503759 6.5678363 1.077319 -4.166794 -1.0444589 2.2029965 0.09282211 -0.6524577 2.9073951 -0.47481424 1.5093011 -3.9111464 -3.6653178 0.25247347 -0.9167562 -2.9891682 4.1327887 0.52674943 -2.2622483 0.064292446 2.4140785 2.95811 3.4669013 -0.078076296 -2.624369 2.9010394 2.8580878 -3.8826027 1.118693 -6.0822864 -1.4376959 -3.7208848 -5.691435 3.7574904 -4.6234884 0.5161184 -3.3108547 2.715142 0.15527734 3.3665655 -0.28532475 -0.7789831 4.0941687 6.609857 7.654085 -4.2173233 3.757035 3.0297983 -0.7938012 -0.83930176 -4.4695263 -5.8607163 -2.445 3.865551 2.7277842 -2.4856334 4.191866 -1.5241628 2.3915718 -3.7297854 1.7173271 0.6488197 3.9220238 -2.701459 2.1965115 -3.3513598 1.186847 1.9626039 0.12898226 3.8881633	Caerulomycinamide is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxy group at position 4 and an aminocarbonyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a member of bipyridines, a pyridinecarboxamide and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
44584555	3.2798033 12.037532 6.171773 -3.0584867 -6.2367687 -27.799417 -0.28058988 -0.9926455 19.782665 15.582059 7.605655 -13.370682 -14.866106 23.260897 10.556422 -3.3281364 24.426498 -13.806913 -43.79788 15.779719 -10.156029 -31.184076 -20.560947 -8.241069 -23.756544 5.082921 2.8805304 27.045975 2.153669 -13.831274 4.422007 2.9081092 3.7145996 18.135874 36.39314 -0.55954903 -5.472498 17.306896 -2.4295735 -2.1847215 -20.525606 7.800576 11.099933 -4.762823 -8.198498 0.04205799 0.96701294 8.386805 -1.7097653 32.80348 14.965994 -11.564555 19.119167 1.1107297 23.524672 11.139212 -6.9731984 18.705267 -6.189294 -5.9760723 14.354854 -17.98807 -0.6961208 23.8681 -11.666275 -5.084677 8.466689 7.3984537 3.8206363 -16.253927 -5.805819 8.582989 -22.508657 7.467763 6.465042 -10.537164 -21.62886 26.654903 2.1200593 3.9500787 -14.562461 -9.544715 -7.237662 11.711712 8.514579 -7.140216 17.296343 -2.5209327 20.220577 -8.3826885 3.6970685 -3.9123628 -1.3225682 4.710274 -1.5993769 -1.3147146 12.8608265 9.894665 -2.3753939 -8.729516 14.570546 -9.616893 -22.708605 1.6943871 17.061867 14.18503 -7.410737 -4.9078918 0.34395695 16.182434 -18.593975 13.302808 7.373704 -7.456319 24.183567 -19.808136 -7.441922 5.220299 20.888632 20.545149 16.967138 8.782151 -16.23206 -6.057465 14.811301 -41.111416 30.154568 14.194279 -21.50535 21.694698 1.25094 4.308542 -25.888203 22.98615 37.6684 10.872143 11.120331 1.4764323 31.821203 26.467121 -20.74488 0.13022052 6.8644414 10.974854 31.782366 -20.997955 -19.811172 26.546412 -25.574577 3.7083979 5.884115 1.9476467 -22.191751 10.43446 6.0332437 8.108526 27.10662 20.260237 36.837273 -11.87436 -30.37117 5.4286118 -16.435093 -7.6537533 -7.4532485 -1.0315702 47.206177 15.42365 -20.363176 -4.0924654 14.82719 24.251741 9.20275 -2.0004716 -7.663711 -3.354053 16.86548 24.07446 -7.0282626 1.3355894 -17.77413 6.7838507 -21.190092 -0.025642961 8.548619 -4.596815 -0.576195 -11.0139265 5.166552 -1.1133349 15.771399 14.007535 7.5613627 0.6149081 9.336753 13.92326 9.515677 -0.99118596 4.876384 8.595649 5.454879 3.5059967 13.299461 25.170467 10.0715475 2.483986 1.2250415 -2.0505693 2.2723925 15.294291 3.0558538 -2.6556711 -18.9991 -14.781465 -3.773044 13.227322 -0.73091054 -0.8998001 10.244025 -5.62807 3.0080361 -6.327219 -6.2317576 12.323473 -6.5299077 -21.405605 -18.072441 5.8701625 9.82498 12.200432 1.1889278 4.1925445 7.7254243 -1.083423 -2.4794068 4.8517246 21.082352 -2.0237143 -21.906153 -20.169535 -10.919119 -0.9668974 -6.0984793 -0.3065044 5.140813 4.4230638 -0.43171138 -3.3556912 -8.093016 -6.5996284 5.13854 6.7404404 -9.815455 9.037581 10.2956 20.58562 4.852244 -25.368788 -8.144264 5.735112 -19.15109 -5.2165356 -3.2754617 -1.3434377 -1.2715098 -9.186765 13.96611 5.000322 17.657509 -5.0880003 -0.5271474 -2.0921755 -1.5928242 10.384692 27.975124 20.183975 -5.6507 -6.5367675 7.307181 1.5794808 -11.355074 -6.496781 -1.4637159 -2.5915594 11.567837 -17.443834 -21.471737 -7.868804 27.95642 12.422199 10.917301 -7.8958807 38.45487 2.1126924 0.57404816 -32.177902 -0.41413474 -4.284482 13.058592 11.237076	Gypenoside XVII is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranoside and beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.
86289346	-5.1107125 9.930679 -5.0998044 -1.0041451 2.284742 -5.697174 -12.162275 1.7413657 -8.516314 1.4555936 6.9724827 -4.3427315 4.822185 9.755966 7.6742516 -3.0360777 2.8748703 2.2966237 -13.465555 8.150857 -9.795394 1.1282406 1.8222028 -6.493587 -2.8052435 -1.5255023 -5.985516 8.0173235 -1.4418769 -7.0342536 -6.607733 -2.1521814 8.447355 6.2379274 0.39707187 5.945781 7.10258 2.3116586 2.5581207 -0.44511554 -3.7691174 0.89202493 3.0638607 -5.944233 -3.920985 -3.4413006 13.836319 -7.4795775 -2.73425 0.92721903 8.630431 -0.4452179 6.640996 3.318369 -2.218793 0.7696839 -6.7790785 -8.988703 -11.150465 0.78449 -2.3352354 2.6010337 1.3165939 4.339984 -4.410719 3.903615 -5.3106837 1.55799 -2.8140523 1.970006 -1.122416 12.0989065 -2.668059 -3.4895291 -3.226541 1.9856817 -4.9751287 6.974542 8.393221 13.038321 6.495145 -1.919981 4.8514695 1.4309618 -6.678525 -2.576202 4.4617376 -4.135782 9.721292 -1.8058865 -4.0014806 -9.900842 -1.0385964 2.1031992 -0.6750328 5.1995087 -3.652944 0.46015853 -11.969029 -0.520858 -3.9286153 -5.1296697 -6.5263147 -5.655031 7.328421 -0.3619336 4.475657 -6.56295 0.3825935 4.130145 -1.2081183 -9.716615 -5.4574385 -4.3277535 9.454129 -5.8011284 7.968943 0.69532806 1.6199821 7.9616137 1.0678242 -4.878571 -12.439567 -2.2008548 12.3218155 -9.348484 6.7247543 5.5713825 4.734534 1.9483869 8.79852 -3.146167 -13.02385 3.3244066 11.706378 6.2048903 -2.234174 -12.275091 1.277311 9.047578 -2.2066116 0.96219283 1.5015209 7.666793 14.033009 -7.5713263 -3.0886211 2.7862604 -10.452831 3.803309 12.82309 -5.253355 -20.518353 1.3419496 -2.7207596 -1.926239 6.152608 -2.3472426 -2.3738785 -14.11915 3.5791874 -0.07142944 -8.247825 -3.106317 6.145056 -9.2932205 14.661361 5.4215693 -2.6849415 -3.9347034 -6.6401205 -6.750311 9.189177 -3.867628 9.331743 -8.319721 3.0656176 -5.5783405 -4.917787 -0.48666617 13.791464 -1.1717234 -4.556821 -3.8119261 10.171828 -0.6236614 -15.49558 7.094278 -3.666455 -1.3403621 18.587492 -0.4017211 -2.5684125 -5.854629 -9.151487 -2.8060558 7.1850133 -4.6003222 -2.054275 -3.7327707 6.137974 -17.02102 6.6640716 3.7040813 0.21047036 4.831948 0.6147871 -3.000045 10.527581 7.0296335 -2.7306113 16.122822 5.6714363 3.4333825 13.606314 2.4146795 -3.629136 7.404934 -4.5616813 -0.47678912 7.2620797 -19.399069 -8.365482 -8.388621 -11.718142 0.18899104 8.571256 -11.090809 6.0217 -5.825165 1.1351331 13.178975 6.4456387 -2.158638 -1.6200569 0.71434796 -2.5363438 3.6038353 4.7794237 2.3055923 2.8571658 -11.585743 -6.6227646 0.89063823 -4.973481 -5.8171806 7.9390645 1.7674406 -8.975708 2.8932905 2.8277185 8.225687 8.794006 -2.3362052 -8.150585 1.4183396 6.333277 -7.682105 1.8666543 -9.146347 -3.2632203 0.27696055 -10.685562 6.021355 -12.150687 -3.912303 -4.397962 0.2395177 3.362538 7.3080864 2.4556158 -2.209958 3.3144405 14.0084505 17.163462 -11.815492 8.482428 8.851907 -1.9380298 -4.653092 -9.498938 -14.313618 -9.440327 12.592809 5.916133 -6.527876 4.587323 -2.0774128 5.438806 -4.1103616 3.6916072 3.821219 7.690389 -6.7665186 5.8613076 -0.69352776 1.8773037 4.1529207 1.8095863 2.2941463	KP1019 is a ruthenium coordination entity that is the indazolium salt of tetrachloro[bis(1H-indazole-kappaN(2))]ruthenate. It has a role as an antineoplastic agent.
93072	-1.1755507 2.4348276 -1.3073518 -3.1253378 -0.68460417 -5.5249295 0.009306036 1.9880149 -1.9729637 0.85383344 1.059071 -4.0758367 0.1744256 -2.4569604 -1.0501328 -2.486369 0.5233401 -0.98995954 -5.0669503 2.657004 -2.538012 -3.3264062 -0.72012514 -3.6211083 -0.9799332 0.24376874 1.9560926 1.9320884 -1.9906051 -4.0822163 -0.73688555 -1.9243883 0.87028474 4.25516 1.3301276 2.7435524 -1.5280485 2.8565876 1.6473217 4.9947333 -2.74361 1.6188005 -1.0515776 -0.38331524 -5.1601152 -0.004845381 -0.39527744 1.4308681 -1.8466251 3.4018111 2.5791807 1.761146 0.39470783 2.778114 2.3652556 0.53634316 1.0315782 0.64069176 -0.29456317 -1.880802 1.1271799 -1.9050783 3.0801642 1.867987 -4.177744 2.7825496 3.2207549 2.156415 0.33278066 0.8059281 2.188149 3.19484 -4.1936216 -0.07866265 -2.0231228 -1.3463722 -2.6181633 -0.45600462 0.503746 3.6349542 -3.8918266 -3.6065433 -2.6306205 3.6224265 2.863586 -3.0374103 -1.8708165 2.5284982 1.7249271 0.66336066 -1.0645832 0.56438184 -0.96736705 3.6064348 -0.90638524 0.42228618 0.45174316 -1.9262226 -2.4628136 -0.33718535 1.780712 0.053693607 -2.9488227 -2.794636 -0.14444166 -1.862836 -1.9573666 0.108779356 -0.8321259 2.3111305 -2.1266391 -1.5642787 -2.77593 0.58531195 0.6569635 -1.5059074 2.1086147 3.0286098 0.6126511 2.9029045 0.49136502 -0.41902238 -2.3505995 -1.361621 0.7081356 -2.257896 5.1763563 4.930299 -1.2730035 0.5871757 4.0910096 0.73759276 -3.20437 3.3890772 3.113111 -0.9060588 -1.5625062 -0.11508086 7.489098 0.38431698 -0.40566212 -1.7709417 0.28120404 2.9580612 5.179521 -4.8497524 -1.9865865 3.060468 -2.4666476 0.4744452 1.2774335 -0.66513526 -2.6542714 0.65919405 0.27684247 0.696499 4.951629 1.7375255 3.681794 -1.3804003 -5.7942605 -0.17482474 -0.98229986 -2.619319 0.6074792 -4.102333 6.88097 2.4213321 -2.8236089 -0.25753304 -1.0567752 2.1342695 2.8226874 0.9256476 0.23954554 -0.9379931 5.879196 4.5532627 -3.684768 -4.943718 2.7438161 -2.6147594 -3.7443268 1.8106233 2.7515843 1.8249125 -2.8290875 -0.0051540136 2.5189974 2.4467309 5.62538 3.3931084 2.0505912 -1.6877753 -2.2397947 1.2916877 3.259126 1.7146986 1.6994276 -1.4194595 -4.221103 -1.5913477 0.48613167 3.357171 -1.3305057 -1.3070513 3.0110478 1.7842175 2.6965437 2.875647 1.078401 1.1141584 0.44879934 -1.1694908 3.649798 0.5102216 -4.076444 -1.3405689 3.0440042 0.4092815 -0.30511636 2.0175338 -3.282581 3.0616868 -4.723686 0.7246807 -1.734122 1.7787536 -3.548099 2.3104901 0.14398007 1.3041123 -4.296141 -0.77058005 0.70525694 1.9533982 2.8248107 -0.2721113 -1.7023089 -0.32096303 1.7074895 1.0874104 -1.2485371 0.09078947 0.71270317 -3.537116 0.08055485 -0.37641087 -2.4533396 0.2447636 4.898875 1.152817 -1.9355392 2.4477568 -1.3734766 0.9038973 4.0541034 -2.2506535 1.1034005 -0.96739393 0.8438498 -4.096006 -0.13096356 -0.63239956 0.04385616 0.68879783 2.247381 1.5865706 2.6210206 -2.2712986 -1.9430563 1.0128751 2.9250789 2.9286046 2.441975 -0.28448227 -1.3909116 -0.67207956 -1.8627328 -0.83556193 -3.0671163 -0.031789795 1.7375773 -0.007973187 2.5003161 -1.0066094 0.87186617 0.31130657 1.4672755 -1.7954409 5.71274 -2.8132253 2.265646 -2.1893823 -0.97846955 -3.547099 0.689531 -0.4274554 3.6365128 2.3388116	N-carbamoyl-L-aspartic acid is the L-enantiomer N-carbamoylaspartic acid. It has a role as a metabolite. It is a N-carbamoyl-L-amino acid, a N-carbamoylaspartic acid and a L-aspartic acid derivative. It is a conjugate acid of a N-carbamoyl-L-aspartate(2-).
9871074	-1.1181036 5.4791427 -5.6641994 -5.1347013 0.7938186 -8.896518 -11.341772 5.6453924 -3.6034667 3.1987932 7.9146643 -11.091273 -2.4787593 11.617984 3.028193 -2.281183 9.456024 1.0977752 -14.141663 9.362484 -8.678296 -4.243162 -4.3426313 -10.971182 -0.8986666 -1.0661739 0.6087086 10.94499 -2.0063553 -9.3318205 1.0533851 -2.2237923 3.1069572 9.547555 3.8546147 4.239655 5.555322 6.805139 -1.8706033 -0.55521685 -4.4329033 3.4895701 5.030774 -5.477966 -4.1014605 -1.6272204 8.182919 -7.1271257 2.0583134 4.126913 8.305187 -3.0075805 6.824529 3.5101511 -1.5535065 0.29992923 -3.481123 -6.376695 -7.7534986 -1.227477 -1.2917533 -0.36173955 0.4764212 9.008418 -6.339073 2.5444293 -0.20328718 1.9098487 -0.14648998 3.5561175 -1.2239807 3.091598 -6.148178 0.23314925 -4.03311 -3.3195636 -5.2291617 8.092535 13.701304 11.623844 -1.8516644 -5.094565 0.35147965 6.2563877 1.7314374 -5.060636 3.4507165 0.12800494 13.314219 -5.728395 -4.78183 -3.833957 -0.8388504 2.7219667 -2.7149491 4.764431 -1.952987 -1.0960449 -6.043046 0.34058306 0.38628763 -7.6889243 -8.619624 -2.435598 5.4223437 3.356821 0.31691855 -6.17521 -4.3164706 7.5335836 -3.3686209 -3.3349094 -7.212732 -4.2857494 10.491262 -9.259748 4.8044143 8.523463 2.7779481 8.757527 3.9165576 -3.4766262 -5.982528 0.73484397 8.140579 -10.712318 14.180434 9.408656 0.15316601 4.246662 9.8702135 -0.6727848 -18.4642 11.243051 13.722993 4.8353333 0.42865512 -4.2805605 7.083959 8.893865 -3.112781 -0.82656646 0.090330414 3.4699423 11.607918 -10.275465 -4.694762 9.049107 -9.789336 3.0193 8.605521 -4.414834 -12.931806 2.732477 -1.7647095 -4.25807 8.050506 1.5361236 4.733765 -10.033289 -8.283493 -2.389121 -11.465187 -3.0884776 2.686709 -10.85408 19.946125 8.849893 -8.253322 -2.5083475 -0.76864815 -0.03302389 13.62197 1.2260944 5.7403455 -6.7936306 4.844814 4.7046027 -9.061355 -0.14633043 10.95002 -0.42753285 -6.3020687 -1.5046724 8.673234 -3.4308457 -10.218062 6.951018 -3.527604 2.6370654 14.71919 -2.858052 -0.56833166 -3.3715105 -4.332105 -3.318049 1.3655512 -2.0992665 -0.22672524 3.53905 5.104003 -8.460283 0.14159326 2.0532343 -0.88913065 3.121563 2.49571 -0.68123966 6.49234 5.129675 -0.93515337 7.129801 5.339778 3.5324402 8.838453 4.2594733 -3.1684542 1.0330968 -7.041284 -2.8809447 5.452195 -10.44034 -10.688063 -5.4708614 -10.473693 0.8727898 4.4948564 -5.665901 -0.7033634 -2.2480717 2.7595747 9.152124 -0.71481776 -2.5319586 -1.3261939 5.1228104 -1.5396528 2.1695595 -1.3121504 1.1824718 2.005372 -8.180195 -6.674109 2.8947728 -3.9221961 -4.4557924 6.539942 5.584528 -10.69301 0.508771 8.6857815 7.6931086 7.7199845 0.31824076 -8.615469 -0.17080808 6.569075 -7.9568167 3.9445434 -9.836399 -1.8290457 -2.3792548 -8.830842 2.5141504 -11.005829 -0.46141225 -1.7737843 0.94005305 4.55393 6.7795568 3.6616364 -5.8206787 2.568284 12.1459465 16.134886 -10.7669115 -0.44587642 4.4143248 -6.2142706 -2.4417372 -14.501757 -5.588424 -5.9710293 7.4825993 1.3899559 -3.3113718 4.5573354 -2.585368 4.9887342 -0.4040364 5.512258 -1.4034299 12.5974245 -7.337848 2.0021393 -10.825019 3.033284 3.3957853 2.4856615 5.7262664	Talmapimod is an indolecarboxamide obtained by formal condensation of the carboxy group of 6-chloro-3-[(dimethylamino)(oxo)acetyl]-1-methylindole-5-carboxylic acid with the secondary amino group of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine. It is a potent inhibitor of MAPK and exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a N-acylpiperazine, a N-alkylpiperazine, an aromatic amide, a member of monofluorobenzenes, a chloroindole, an indolecarboxamide, a dicarboxylic acid diamide and an aromatic ketone.
7954	-0.2225703 4.728771 -2.5708008 -2.0268402 1.6802763 -0.49420723 -6.3960557 0.16241913 -0.091731265 -0.2299864 5.155722 -3.3417482 -0.6690187 3.903157 -0.007140979 -0.5523958 0.0014744774 0.15944687 -7.620316 2.0296528 -3.0983338 -1.6534417 0.65380657 -1.4182329 -2.5418675 0.45799896 -1.6440715 2.664707 1.6353344 -1.3451159 -0.4761303 0.012105562 3.411157 5.620064 1.8730676 3.5941312 1.6982155 0.47542256 2.621277 -2.9328961 -0.8334632 -1.7718834 -1.4171518 -3.0082207 -2.3708043 -1.2290568 3.493387 -4.1932907 -0.21889755 1.9497344 1.4780366 1.4811232 4.233823 2.6927586 2.9576375 3.5209522 -2.9932566 -1.1479688 -4.39963 -0.5460626 0.9172455 0.25063527 2.0269926 2.6432655 -1.570875 -1.4306333 1.2580994 3.4548352 -1.7968526 2.4236815 0.9149904 1.8954448 -2.7608023 -2.2989638 -1.531069 1.39519 0.4595597 2.609741 4.6189294 3.4018245 0.65917104 -2.5018725 1.3955579 -0.45143428 -1.8805691 0.10819511 -1.271003 2.5216434 3.0949335 -1.2200043 -1.303018 -3.5111725 0.6499967 0.86455214 -0.52833843 2.7116015 -2.4064028 1.5592865 -1.7096369 1.5480751 1.9493856 -1.5077548 -3.6842933 -0.9906473 1.3126012 -0.43596256 0.092227936 2.3762805 -0.5020354 2.2145104 -2.1980104 -3.07731 -2.4109368 -4.2051415 2.6469817 -1.7812183 2.1291382 2.5039847 -0.51792675 2.411543 3.3563795 -4.1249003 -4.235428 -1.7677261 3.2083478 0.12825412 5.6044188 0.21888942 -0.8281564 1.7224255 1.3598609 -1.4001209 -5.7396355 3.6424742 5.351589 1.5504451 0.6417069 -0.9560446 3.6500735 2.0344121 0.02580569 -2.3425183 -1.2861719 1.6012139 1.1873697 -3.4303365 -3.7411547 3.816187 -4.875652 -1.224366 2.755073 0.08792671 -4.075313 -0.0467686 0.48735094 -0.92484444 4.2958446 -0.4658122 -2.2307796 -3.1686091 1.6840178 -1.586715 -4.7423754 -0.78786385 1.1208451 -3.4721146 6.457996 2.1214767 -0.852011 0.12278693 -1.133233 -2.4748774 3.9749897 -2.8433347 2.0288286 -2.4388864 1.1541986 -3.5828533 0.19501445 0.37160483 0.8979663 0.19292378 0.04129628 -1.5330226 3.3251953 0.6842059 -2.7736008 2.708028 0.04614093 -2.3579512 5.8918257 0.5524929 -2.1486647 -1.1286379 -1.2171761 -1.2421076 -0.73323005 -4.181518 -0.5484899 -2.0141146 3.4372144 -4.037665 1.6691505 1.6967105 0.13789365 2.0099704 -1.8741692 -0.6180444 4.169014 -0.9803762 -3.5712934 5.123136 4.87689 3.894972 3.0266147 2.5500073 -0.085947424 0.6559967 -3.4633102 1.0010592 2.3106089 -9.531052 -2.3011246 -0.0620149 -1.9661782 -0.46038476 2.9275396 -8.210416 3.6299791 -2.0218363 0.476915 2.6867054 1.7065908 -1.3320258 -0.09247409 1.8609043 2.5003345 0.3892824 0.43235308 3.4872527 0.30189884 -4.6476307 -0.72618014 1.6805031 -1.7171067 0.19664025 3.682195 1.4142585 -1.586762 -1.2445732 0.5466318 1.0604093 2.9437556 -0.4779504 -2.5609505 -1.6146777 2.115451 -0.14340551 1.7900138 -2.8083699 0.17330718 0.6216192 -2.4297583 4.059188 -2.6608872 -0.521185 -2.0693347 1.0686767 1.134403 2.3495953 1.1530734 -0.75561565 1.6227288 2.823199 6.2667456 -4.055388 2.9286175 1.3668904 -1.3743011 0.11405157 -2.0199723 -2.990101 1.000974 2.7929764 0.05644232 1.627436 1.5721247 -1.4074603 -0.548708 -3.6644802 -0.1976626 1.2376177 -0.20225412 -3.8360863 2.269199 0.5270082 0.8790717 4.7325945 -1.9743567 -1.0622927	Cyanuric chloride is a chloro-1,3,5-triazine in which the triazine ring is substituted on each carbon by chlorine. Its main use is in the preparation of the triazine-class pesticides. It has a role as a cross-linking reagent. It is an organochlorine compound and a chloro-1,3,5-triazine.
5459929	-0.9107793 3.2584455 0.082311824 -1.7567879 -2.9345403 -5.2554984 -0.60498077 1.0021636 -1.4970486 1.087331 0.9628315 -4.269897 -0.12403448 -0.4626717 -0.47187862 -0.95954514 -0.23913632 -0.9396521 -5.5769324 2.3672116 -3.1231384 -4.642345 -0.879028 -4.0852165 -2.2974412 0.9404805 1.8092574 3.0163922 -1.5340319 -3.795023 -0.072787106 -2.3707907 -0.5903409 3.4043548 2.5639868 3.4448483 -1.0913408 2.6777961 -0.6117442 4.25701 -2.221592 0.90490186 -0.8782107 -0.6816546 -3.4240139 0.86630094 0.4644575 1.4431503 -1.4834733 3.1923115 3.8986151 1.3170264 0.80570656 2.1307507 2.200073 0.83452314 2.0831428 1.2395463 -0.007896063 -1.8660556 0.295936 -3.8814812 2.4975238 3.0688221 -2.8360817 1.1071187 3.2413101 1.2908986 -0.5203822 0.9001373 1.6193887 3.9799964 -3.5485191 -0.21286339 -1.4614104 -1.0324299 -3.0773945 0.48457238 0.923291 2.4889698 -3.1229677 -2.529918 -0.54817665 2.4015698 2.6095138 -3.821534 0.41205084 1.4594027 3.0783155 0.014927868 -0.76232964 -1.4768772 0.21180229 2.3922 -0.06676408 2.553902 0.7728815 -0.5073279 -2.6498544 -0.7032536 2.137065 -0.7351588 -2.7243602 -3.0081391 0.3180204 -2.062632 -3.5309508 1.8733916 -0.6462938 1.8221188 -0.554711 -2.681328 -3.5319867 -0.28402525 1.349809 -0.82354367 -0.026842564 3.2519076 1.3594682 2.6312659 0.09544842 0.91799265 -2.5309703 -0.4773355 -0.07254803 -1.6176124 4.320591 4.736706 -2.2538123 0.7184148 2.986241 1.2159944 -3.9573276 1.6336468 3.7133265 -0.9957515 -1.1905445 0.33684525 6.8364577 0.2887106 -1.4073435 -0.7866351 -1.6009902 3.0597363 4.3528013 -5.5206814 -0.756426 1.6090394 -0.3996423 0.6677107 -0.13093598 -0.7641494 -4.843182 1.3201603 1.4105266 0.5749434 4.1660295 2.4407709 3.575409 -1.7014416 -4.0584483 1.0003222 -0.15996459 -2.6507285 0.35376954 -1.8109419 5.6831274 1.6033913 -1.6622902 1.0395458 -0.79180425 3.7618868 2.1034176 -0.0013408083 -1.3953471 0.21692908 4.811868 4.834915 -2.5593007 -4.5983586 0.792344 -1.8156028 -4.3500056 1.5259174 2.1537066 0.53859603 -2.3680031 0.8936937 2.0145624 1.9302328 2.8316243 3.3953326 1.6688027 -1.8559439 0.24839178 0.8955833 3.011842 1.4379325 0.43105894 -0.8998435 -1.9550043 0.7501523 1.1636572 2.3539565 0.35428232 -0.96576846 1.672106 0.2622645 2.6167233 1.71027 3.1906261 -0.17970741 0.56713986 0.6669092 1.6955547 1.1283867 -2.7020159 -0.6835327 3.0060186 -0.764083 -0.5476336 1.8035438 -1.2343085 2.332225 -4.481493 0.41944233 -1.4836372 2.9584303 -2.4502425 2.445728 1.169758 2.3759513 -2.409047 -0.8794532 2.5844994 -0.98791486 1.3557923 -0.5935498 -2.9450402 -1.8755584 -0.5047895 0.965767 0.1973952 -0.5981806 2.791836 -1.763077 -1.8342679 -0.69971377 -2.5633283 -0.14893395 4.0042315 1.2102346 -0.9028004 2.621134 -0.81018996 -0.5759685 2.2842352 -1.0969903 0.042133242 0.43642533 0.66595364 -3.585953 -0.5138322 -0.62863064 -0.36694533 1.6550703 2.2759774 0.18124576 2.4697902 -2.5644486 0.45699942 0.26175198 -0.67963964 1.125547 3.62599 1.2986492 -1.3543485 -1.7936534 -0.97732854 -0.42137426 -1.960859 1.6864077 1.476493 0.6127795 2.4896448 -0.573504 -0.51732063 1.1685405 2.0305161 -0.04618813 4.064875 -1.0576645 2.9379005 -3.840657 -1.2924786 -4.1806946 -1.0079781 -0.33237094 2.642377 1.902867	2-dehydro-3-deoxy-D-fuconic acid is a ketoaldonic acid comprising D-fuconic acid lacking the 3-hydroxy substituent and having a keto group at the 2-position. It is a ketoaldonic acid and a hexonic acid. It derives from a D-fuconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-fuconate.
643189	-0.9943808 2.8724277 -1.3455845 -1.5447637 0.20415075 -3.0614116 -3.5761945 0.72546214 -3.6608317 1.0977032 2.2052891 -2.8434906 0.23426199 1.8719608 0.8113006 -1.2237256 -0.552313 -0.33812267 -3.6952183 2.0737534 -2.5439975 -0.3626542 -0.14158362 -2.2779946 -0.10406126 -0.43557683 -1.18574 2.346291 -0.33562368 -2.7858925 -0.48932266 -0.9984427 0.38471675 0.80837137 0.6295769 1.6468089 0.75391513 0.41744897 -0.8201139 0.6109861 -1.7133068 1.1667237 1.1684308 -1.1579642 -2.3572953 -1.0492234 2.6484492 -1.1382935 -0.619279 0.83458275 3.1401303 0.45205408 0.18504104 0.03462034 -2.0990047 -0.6095667 -0.11715727 -2.214563 -2.177875 -0.5771383 -0.8884837 -0.5358249 1.3963974 2.3588238 -0.7119861 1.8436768 -0.56848794 0.49811834 -1.7552607 0.971721 -0.6516559 2.8737957 -2.0052595 -0.045100883 -0.9909292 -0.21131246 -1.0289208 2.642145 1.3251699 3.7980065 0.8392395 -0.6664441 0.7972886 0.79459983 -1.2609602 -1.625634 1.7105156 -1.6301656 3.4875982 -0.07328117 -1.0149796 -3.5519993 -0.7335811 1.131362 0.050341103 1.5473214 -0.98055744 0.42570478 -3.5791912 -0.051888764 -0.6543995 -0.8066908 -1.0424286 -1.2055391 1.3717878 -0.01802586 0.043487117 -1.4004713 0.044859193 -0.31002784 -0.56274265 -3.4329622 -3.0774314 -0.89213526 2.3508992 -1.7757995 2.5350647 1.0413308 -0.11753887 2.051113 -0.3617805 -0.37771082 -2.5588906 0.22872223 2.8678913 -2.7013843 1.4970536 2.7781522 0.79078865 -1.108263 3.4048023 0.09598445 -2.9229345 0.6779826 1.2360172 0.73536414 -2.4018896 -2.3752892 0.084980994 0.27512532 -1.1164789 0.11150783 0.04974484 1.255691 4.998063 -2.9365225 -0.33691782 0.6065883 -2.6189086 0.8199468 4.027702 -3.4457746 -5.2921114 1.5662462 -0.29791838 0.02296488 0.44958836 -0.12317842 0.016635302 -3.8217545 0.49807236 -0.69076836 -1.5178833 -1.5790036 1.2174582 -0.64357704 4.676773 1.3747644 -0.2748111 -1.8061118 -1.1854013 -0.61331224 2.3085184 0.37079972 1.5323353 -2.3749971 2.6021605 -0.30221355 -3.9388447 -1.9472604 3.6940408 0.023700222 -2.1208947 -0.69201636 2.3598077 1.3644675 -3.0899234 1.255981 -0.45650044 0.5197628 3.0307553 -0.55438924 -0.34106266 -2.4741876 -2.2097504 -1.0861508 1.7466061 0.7995282 -0.056408606 -0.26976973 0.14493605 -3.6882362 1.0999395 1.0149028 1.1208626 0.031309053 0.83772266 -1.1513093 2.692087 0.8440744 0.39387864 2.379893 -0.237753 1.38377 1.1876441 0.9095406 -1.5492258 1.9848933 0.027711809 -1.3781416 0.9525022 -3.329956 -2.0914152 -1.554559 -4.613537 0.8017421 1.8236428 -0.89151496 -0.8293393 -0.05484529 1.2318614 4.7167425 0.56117177 -1.0225167 -0.21291167 0.009743586 -1.1782012 -0.15620297 0.80693054 -0.96634984 -0.33099994 -1.234387 -0.5323046 0.37325317 -0.58006763 -1.1847955 0.21907833 -0.41436535 -2.3262796 1.2509575 0.7632806 3.05479 1.523624 -0.5567213 -1.631533 0.67418647 1.7471222 -1.703118 0.4523869 -1.4881915 -1.2369943 -0.50872636 -2.4862208 1.3947134 -1.217219 -0.5426693 -0.6013827 1.0053089 0.79237103 1.8399749 0.21512926 -1.3982524 0.25016606 2.6504204 4.4496784 -2.3552444 1.8559206 2.4149592 -0.15438202 -1.0059899 -3.3036308 -3.6899974 -2.561976 3.352179 2.0783854 -0.98585 1.9727671 0.2525447 1.7495089 -0.75249445 1.5407382 0.638103 2.4944746 -1.981929 0.2567174 -2.7379632 0.14045009 0.9722327 -0.3166142 1.554243	(1R)-1-phenylethanamine is the (R)-enantiomer of 1-phenylethanamine. It is a conjugate base of a (1R)-1-phenylethanaminium. It is an enantiomer of a (1S)-1-phenylethanamine.
639461	-3.0156384 5.680421 3.5641904 -0.6514531 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.5404036 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.548972 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112024 -0.076742254 -5.898839 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913382 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.55779505 -12.216718 -0.6363133 7.9330125 3.096451 -1.5401484 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.3164284 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.3575335 0.092229664 4.7523613 -11.119013 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366776 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.02425 1.6792965 -8.6778755 0.43218178 0.8979102 -3.1821642 2.6438665 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067774 4.6267266 11.323122 4.1730094 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.3243895 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.88192946 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949246 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.370692 4.993473 -5.5491195 15.249858 -1.4909297 3.4862492 -13.641369 -1.9073099 -2.9195173 7.5373664 3.6764083	Alpha-D-GlcpNAc-(1->2)-alpha-D-Glcp is an amino disaccharide consisting of an alpha-D-glucose residue having an N-acetyl-alpha-D-glucosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylglucose derivative.
91826543	4.239106 42.25247 3.0311358 -76.12072 7.4532676 -77.87098 -24.704054 36.40424 -41.744617 14.7258215 38.32281 -62.44938 1.575386 -33.84617 -17.21955 -37.76847 -2.3369372 -0.8831071 -58.83326 34.708694 -68.21886 -39.57967 -36.979454 -68.46666 -27.169691 28.47727 43.48363 41.764076 -34.72311 -56.835976 9.097686 -29.944809 -0.99060225 56.1303 29.461449 33.83996 -8.271391 41.67533 1.6543703 73.81468 -28.30948 -14.920923 -10.948303 -2.0204911 -82.313446 -8.412295 2.5914745 18.915552 -23.192429 53.62312 47.849346 25.311565 7.3556037 34.667786 37.498062 -14.038257 45.18808 9.900939 -13.434944 -26.722202 -2.2738018 -29.217815 58.523388 33.609585 -38.8572 33.36231 35.015247 24.6414 -0.5947993 13.3422 0.07967425 48.69505 -66.79792 4.002177 -31.784323 -2.9804072 -39.599792 1.6428744 17.525398 64.52114 -72.58021 -42.571514 -30.587904 62.776756 45.53663 -36.694313 10.62609 33.31469 65.977715 -5.550724 -7.246946 3.8607452 -17.003584 43.20298 -12.766215 14.617025 0.57998437 -9.155631 -34.185402 27.991693 20.985502 16.822554 -42.00791 -30.50769 8.850781 -27.907948 -24.025045 -10.509359 -8.451876 66.85712 -55.03944 -36.26494 -51.270683 19.833378 32.289494 -32.168953 18.023272 44.857628 22.440533 56.801563 32.58269 -6.641129 -45.21497 -0.38986912 43.961338 -74.259964 90.72127 85.13272 2.0906773 34.695415 94.82364 3.1520846 -57.227165 69.510284 57.83595 -22.295216 -18.895746 -9.121543 99.693214 5.3980513 -12.650387 -32.101456 24.010126 57.094765 72.51694 -87.20357 -19.633781 56.183964 -65.879196 -0.3386696 29.521269 -3.5972152 -32.381676 21.33701 -17.516222 -5.8471346 61.95133 34.897144 65.05964 -37.07755 -80.19272 -4.270553 -47.269173 -57.875732 24.077808 -59.60544 96.13741 35.80347 -42.55688 2.0687373 -30.72931 38.52843 23.961271 7.87271 -1.0609336 -36.77037 85.54065 81.098404 -99.91094 -105.430046 58.648354 -8.000315 -36.66805 31.014235 57.431454 27.63496 -19.698189 13.325144 28.633307 55.420002 73.0654 54.211952 13.537022 -41.66317 -33.452297 6.1888204 25.45728 31.573065 18.855255 -10.084936 -30.037292 -43.927704 21.807716 44.109863 -7.0766892 -17.897718 44.46173 36.245003 32.81458 43.92652 14.3407135 5.0653462 12.667916 -12.272088 24.684446 37.19017 -63.72325 -9.7105465 19.85388 5.663282 17.960989 15.002383 -39.884037 13.909005 -79.82273 5.1225343 -19.346867 12.203114 -58.40131 41.79979 -9.3247175 15.772395 -69.124725 -27.526894 30.259666 32.566505 43.11566 0.8988482 -2.4102213 12.494161 30.869024 1.8358015 -11.4096775 -7.8254604 16.161144 -31.129223 1.5412511 -7.5900884 -42.251884 29.865934 75.05662 28.700306 2.963903 30.329247 -31.362272 8.7459545 63.88564 -39.03685 19.154037 -20.828835 10.262745 -51.705025 -20.31945 4.091257 14.8749695 3.0161955 20.60854 37.65849 63.352825 -24.472298 -23.098478 1.9995106 23.744621 36.989353 68.37496 -21.787035 -14.030438 -0.30779552 -25.135414 -11.801463 -45.456837 -5.837723 -11.3148155 21.572079 61.286457 -6.158005 7.422141 10.298967 31.050976 -25.799105 86.069664 -14.223838 51.02127 -27.579052 -14.370664 -69.53511 14.45149 2.5527546 32.731194 33.01451	KGKGKGKGKGENPAVHFFKNIVTPRTP is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Ala-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the valyl residue at position 86 replaced by alanyl [MBP83-99(A(86))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.
45266527	-0.10122964 3.4871154 -0.56360847 -1.009759 -0.8597995 -4.429142 1.6614394 2.783549 -0.27905202 1.9861469 1.9676789 -4.1985493 0.22516918 0.84797806 -0.730916 -0.9769678 0.34907457 -0.34697792 -5.4674735 3.503507 -4.221159 -4.5234456 -3.0828288 -2.9778268 -3.1002724 1.4236842 0.72470325 2.2648506 -1.8190497 -2.3445525 -0.9830077 -0.7579663 0.7064354 2.7990136 2.8846152 2.3291483 -0.062173367 2.752188 -0.5260415 2.8854895 -1.9127522 0.341776 -1.2737024 -0.9358824 -4.1735544 1.4330858 1.0298034 0.2948569 -1.6852189 1.3536627 3.401374 0.45258498 0.7346796 1.9381114 3.592197 -0.31283313 0.5142369 0.27711394 -1.1343607 -1.634817 -0.2572574 -3.1413314 3.3666265 4.179037 -1.5393687 1.9612796 1.5185735 0.575631 1.0185364 0.3153164 1.0092043 2.6135051 -4.5175366 1.1803789 -0.7443198 -0.5279265 -2.5294054 0.59871495 0.40314358 1.5124134 -2.4449916 -1.801834 -0.5641596 0.883316 0.1900167 -2.559713 2.0315778 2.4258795 3.6395736 0.28529817 -0.3205614 -0.21048169 0.71102077 1.2034982 -1.1962878 1.4243386 2.1289532 -1.3652176 -0.13140906 0.08791485 2.7935576 2.0239334 -3.0664587 -2.2470102 -1.2309152 -1.361336 -1.5181582 1.3014101 0.4957445 3.2253494 -2.7346 -1.8812282 -1.959614 0.71281886 0.5592364 -0.68560064 0.0072574764 0.61116123 1.711681 2.2830021 2.126561 1.4404229 -4.8911815 -0.79736686 0.08889933 -2.3128285 4.368897 4.559608 -1.1122221 1.5657032 3.718552 1.3118548 -3.4286163 2.0299652 3.8942008 -0.4974963 1.2031865 0.20536093 6.7613416 0.1782619 -1.0152932 0.62906873 -0.06377226 3.111276 4.96943 -5.7464447 -0.926119 3.3838475 -2.2954464 1.5134308 1.2675278 -0.23926926 -5.1292644 0.40488386 0.62274915 1.7123858 4.8628097 3.6665716 3.5112796 -0.38985422 -3.137698 1.1999651 -2.5854712 -1.8451599 0.4339217 -2.3759522 5.636645 1.3722947 -3.0488334 0.18883076 0.7452494 4.0284395 1.803423 -0.20133518 -0.9952935 -1.4781809 6.8682256 3.5368114 -1.7187387 -3.7389045 0.8410593 -1.2091079 -3.52793 0.60371035 3.221292 1.2489843 -1.0369784 -0.28780124 2.2246199 0.9788828 3.451327 4.9703393 1.407681 -2.643353 -0.74217606 1.4703153 1.9414707 0.93209314 -0.88044417 -1.0590804 -3.5766559 -0.49389067 2.6446364 2.5209248 0.944803 -0.17193545 0.607365 0.9035587 3.0111659 3.2017179 1.3667848 0.22464488 -0.31720722 -0.20217486 0.71322 0.5683802 -3.2703645 0.7074992 4.41768 -0.88587564 -2.3245492 0.91089964 -1.4406532 2.6927464 -4.3231874 -1.0365336 -2.261309 1.8158047 -2.2001967 1.3177851 0.68372303 2.4569855 -2.269563 -0.6875817 0.65632105 -0.5184597 2.0177565 -1.0016862 -1.6745789 -0.9866137 0.014740199 0.66758573 0.28088218 -0.61624587 2.769193 -1.7789869 -1.4677752 -1.0025661 -1.5087698 -0.022660337 2.4232094 0.92201793 -0.22754914 2.4682903 -0.38519067 0.09528645 1.4314622 -3.2348309 0.0043953434 1.4651518 0.14122684 -2.1447115 -0.56966424 -1.2684404 1.6214857 0.11468924 3.1148639 -0.79807705 2.1406105 -2.7341452 -0.02975066 1.3461179 1.2828637 -0.9377156 3.8767967 1.9530658 -0.78259397 -2.8174965 -0.11967027 -0.35910252 -0.6227306 -1.2673202 -1.6958835 0.13608655 3.47221 -1.622742 0.32290143 -0.43707114 1.4436219 0.5067226 3.2841244 -2.1741662 2.183574 -2.890256 -0.9640932 -2.9366555 -1.3985237 0.80372375 3.3044972 1.4846286	(R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyric acid is a butyric acid derivative having an (R)-hydroxy sbustituent at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position. It derives from a butyric acid. It is a conjugate acid of a (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyrate.
90658322	9.625832 25.713718 0.23559156 -5.9913507 1.8682383 -30.89199 -8.401434 12.291619 8.161964 21.440176 21.31805 -19.663897 -2.563278 20.316338 9.823396 -6.415104 16.755587 -3.6975913 -40.520084 20.865324 -26.253408 -26.112413 -26.808825 -12.518858 -22.897371 7.4300566 3.339998 29.408867 -6.424141 -19.380081 -0.093196616 1.9173864 1.8824657 20.303991 25.985348 7.986817 3.0687065 20.507385 -4.452105 2.4556985 -15.777638 5.132897 5.7634535 -10.870924 -17.528625 -3.4830863 10.937313 -3.2845213 -4.8862576 12.908398 24.741318 -4.8741884 15.353405 8.8399515 18.458683 3.223168 2.5769665 4.2626476 -10.024786 -12.850661 11.824727 -16.528505 7.476046 22.29097 -9.614345 -3.2926438 9.223638 8.064389 5.3402367 2.4250221 -4.783398 9.029962 -25.467491 7.8111606 5.022738 -2.5229385 -17.757051 16.548271 9.606513 11.704312 -8.398734 -10.848865 -2.0863562 15.741672 3.5902069 -10.756094 16.552408 2.4232614 26.476767 -14.129219 -0.46608478 -5.4963503 2.9650042 5.2012 -8.69516 7.1001916 12.587329 -1.2986836 -0.8011736 0.2323451 7.961227 -0.90952396 -18.826178 -1.3279293 7.127408 -0.96334386 -4.8579597 -7.9667835 0.20747113 27.850851 -26.10525 -4.0320377 -6.615829 -2.2369611 20.833876 -6.384861 -3.2259915 -0.6132139 15.929902 17.926992 17.484531 0.9365582 -29.260048 -2.374966 18.080181 -27.608358 35.321533 18.094328 -8.125958 27.009878 15.435531 4.505362 -25.443924 18.06378 32.932415 4.381687 12.223551 3.5004787 31.131418 22.312675 -5.9256787 -5.369904 4.43897 19.95866 25.849648 -24.582153 -12.140312 26.20804 -24.6024 2.6994724 13.069908 -4.2658577 -28.978235 5.5746117 -3.727345 3.8331988 23.893793 21.795605 24.24498 -14.489658 -14.682119 2.7225366 -27.899742 -12.258141 -1.8325733 -13.890363 37.354946 10.395449 -21.157013 -6.764282 4.6659355 13.56234 14.381987 -5.6617317 1.0761424 -10.54629 22.501366 15.587593 -3.8558705 0.57826155 -0.50308794 3.6345892 -14.2360115 -3.753631 19.68317 1.9230129 -6.8895407 -0.6350018 4.5173135 0.23408681 22.609316 14.267789 8.801004 -11.541658 -2.5742948 8.06638 11.636355 -4.0427933 -2.1934466 0.20075142 -4.493015 -11.951404 16.641619 21.09829 6.7369857 10.738393 6.3850193 -4.7458725 14.605428 18.291746 4.4153814 4.910849 -4.602938 -0.5161249 4.629803 13.455313 -5.7604156 6.740505 9.221623 0.25947964 1.8774792 -17.438894 -10.21335 6.848873 -13.7749 -17.438803 -6.000569 2.733513 3.38341 1.5759486 0.53758657 14.319763 -1.4651896 -7.3284907 1.0186241 5.2752748 17.959158 -3.6961234 -3.361286 -14.869857 0.90391517 -0.4365041 -6.8670983 -1.3215035 4.776539 -5.942835 0.4264607 -3.9408026 -6.7443876 -7.844251 16.250443 9.713871 3.6139092 3.361888 -4.2950706 14.469354 7.694007 -20.685074 -0.60007674 0.45467734 -9.816284 -6.497042 -9.639505 0.42631897 -0.21209796 -8.789891 10.022974 0.4968954 10.720229 -7.620213 0.98729104 5.0323634 6.2492833 4.553271 30.309853 1.11947 -3.4861524 -11.694288 -2.5907128 -4.7703915 -6.529168 -10.579907 -7.6270804 5.0464497 12.83259 -17.02516 -10.858359 -4.9738393 15.943972 -2.3839571 14.157857 -5.9930396 25.460794 -5.902562 -2.185196 -24.688395 -0.36822897 5.570577 7.199503 11.185619	9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-).
54079164	-1.50125 2.48601 -2.5554416 -1.2019596 0.05651005 -3.25945 -0.3668682 2.4983084 0.051886797 -0.5594479 1.4275833 -3.5485008 1.7721411 2.6125085 -0.041775346 -2.2496583 1.1323204 0.26141632 -6.7819195 2.4624174 -2.135434 -2.7930322 -0.3825521 -2.6214647 -0.71936494 -1.2372651 1.4442322 2.0215952 -1.3851298 -2.5620298 -0.92109823 -1.4050905 2.6359668 4.203054 2.3628633 3.46588 -0.53109074 1.0191405 1.0332545 1.1186725 0.6789384 0.5164701 -1.9995745 -2.93094 -2.103086 0.07877226 1.247842 0.6160344 -0.22353819 1.8798759 2.3798542 -0.21981429 0.1706997 2.7512379 -0.3630693 -1.4217483 0.29870903 -2.1244926 -2.3278508 -1.1092966 -0.7156114 1.4317914 1.5410502 0.39899844 -2.7306266 2.4494092 0.76708746 3.9129853 -0.9974421 0.59091175 2.3728678 1.9472173 -3.774814 -1.7017518 -2.1114109 -1.5179325 -2.404627 1.612166 3.1391122 5.1068835 -1.6230928 -3.9584715 -0.98564404 3.0653088 -0.1822743 -0.8882202 0.22066456 0.97330344 1.6975335 -1.3113085 -2.2982056 -0.020299278 -0.54618067 2.4012346 -0.7417197 1.7912891 0.16485688 -1.4406149 -2.1960258 0.41865432 0.7631074 -1.2671351 -4.289726 -1.5637888 3.1089718 -1.7984097 1.3922459 -0.5587232 -0.9041443 1.074536 -2.1290154 -2.3700116 -2.199011 -0.43167368 3.4472947 -1.5738469 2.677171 -0.12534967 0.35610878 4.0277624 1.4510007 -1.2234343 -4.7820215 -2.0390942 2.4669113 -2.0248086 5.287497 1.819478 0.24180809 2.5416505 3.8768778 -0.8540701 -4.6752343 2.7132516 5.2654595 -0.3009074 -0.10767987 -1.1429094 4.66596 4.7426047 0.38642874 -3.6064084 0.82942235 3.6724477 4.549185 -0.8912588 -1.4606193 3.2788365 -3.4481401 -0.42772332 2.1732025 1.2919047 -7.569129 -0.18604672 -0.120291226 -1.7757394 5.0416036 0.12736607 0.4825399 -4.007219 -2.258784 0.48035705 -3.4899905 -1.9887949 2.8061197 -3.9950488 5.3794465 2.4889288 -1.7508938 -2.5083048 -2.4298573 0.19229028 3.0439584 -2.390142 1.8834608 -1.2154951 2.7457426 1.7469591 -0.44481772 0.48583946 1.8091431 -2.3900254 -1.592304 0.3324964 2.9479198 -2.9179504 -2.4332922 1.302753 1.0816028 -0.8193327 5.521353 2.1493993 0.5086574 -1.703236 -3.6871617 1.5680943 3.1188245 -1.1400782 -0.48016563 -1.5532019 -0.73443484 -4.418395 2.2305653 2.2138937 -0.43736064 1.0860689 1.238338 -0.45292276 2.7240598 1.3578775 1.3086215 4.037812 0.8850934 1.1388551 4.5467916 0.5877551 -0.66048014 1.3979939 -0.7966982 0.15734541 0.31564322 -3.3394217 -2.7534835 -0.3297938 -3.9718633 -0.5641989 1.50795 -3.4832687 -0.8108947 -1.7956514 -1.2081025 1.9124451 -1.7386277 -0.14693344 -0.82249683 0.5701549 1.658241 -0.5050578 1.4601003 -0.89403033 2.5534124 -2.4408574 -2.2452958 -0.9561725 0.7886465 -1.6729981 2.1156526 -0.20490462 0.5608773 2.211994 4.026064 0.97170633 -0.07935748 2.678286 -1.761616 1.3265281 2.3165493 -3.6597323 1.2347261 -1.4362603 0.27483237 -3.7945123 -3.1367416 1.3108383 -2.8465788 1.3068087 0.9920968 2.2615886 2.0259535 -0.38435125 0.46939602 0.4654923 0.53035164 2.6880636 1.4930055 -0.7473121 1.8427862 1.6728678 0.7874306 -1.2466189 -3.3631828 -2.3744667 -1.1671104 0.9573378 2.9513109 -2.0943375 -0.58599085 1.0417726 2.8488488 -1.7038808 1.5090609 -1.8837833 3.273131 -1.8245931 -0.10653525 -1.9904627 0.6420141 0.41437528 1.9542091 1.410394	1-(5-hydroxy-2-oxo-2,3-dihydroimidazol-4-yl)urea is an imidazolidinone that is imidazolin-2-one substituted at positions 4 and 5 by hydroxy and ureido groups respectively. It is a member of ureas and an imidazolidinone. It derives from a hydantoin. It is a tautomer of an allantoin.
53355684	7.616618 7.0902667 1.2168128 -5.7572675 -7.0255456 -12.67963 -8.019543 -0.4016809 7.439514 7.9198704 8.751298 -4.5076823 -2.0514133 9.882903 2.258949 -0.48237175 12.316945 -2.888835 -20.242556 7.773445 -2.9540236 -16.007929 -11.745873 -1.8757812 -12.941011 -2.6813543 0.6474593 18.059875 0.2509084 -9.09477 5.4916267 -2.9900048 -3.325229 9.635674 18.0537 -4.021654 -3.0499198 10.8683605 -1.0601795 -5.0044274 -8.549814 9.628435 8.392252 -5.870133 -3.0847502 -7.8756785 -0.19386259 1.4576452 0.38121155 12.939007 11.210334 -10.417478 8.135544 0.5078825 10.25438 4.852797 -5.8050003 6.8098803 -6.11285 -0.94489086 6.3366632 -8.795712 -2.3466904 22.873158 -6.580898 -1.2031791 7.5847507 4.1430616 7.3027573 -4.336282 -7.3832574 4.898499 -14.351826 3.690405 1.6265409 -2.173925 -15.883859 15.379699 1.7252159 9.563342 -12.214148 -0.5695666 -0.8437881 11.3384695 1.6386347 -10.16379 6.625823 -4.4080534 18.555798 -6.1153526 1.7138087 2.3522081 -3.6863852 3.4834404 -6.710002 2.8620121 6.1077957 3.413657 0.4050227 -7.810186 5.705492 -8.875852 -11.157246 -1.7444035 7.9936657 7.433118 -5.0716996 -14.74122 -6.7048764 13.194769 -7.3202066 0.80216223 1.8812995 -1.2234409 14.37879 -7.5761604 -1.438602 5.3210397 11.932643 7.446718 4.302843 3.2995474 -5.8585167 -2.2029543 9.919124 -23.006332 19.87328 7.851108 -5.1542454 11.205394 4.793426 4.509826 -17.102968 16.078829 18.504892 4.617219 5.0519547 4.147686 14.167931 14.10837 -4.602264 -0.8843968 -3.5304291 1.8511509 9.715493 -12.308744 -7.885777 11.371685 -10.876722 -1.1193781 -1.6714694 4.327439 -12.034037 2.8013687 3.7085147 0.2547824 12.020278 10.047021 15.538991 -7.4397173 -19.104523 0.64466053 -6.951267 -7.453527 -7.078323 -3.366822 23.849525 13.681653 -19.346743 -1.2635336 7.199027 14.388571 1.4267116 6.6799 -8.050205 -3.705548 8.128994 15.379186 -4.7364206 -2.4590995 -4.8913198 4.379689 -12.558104 2.0203068 2.9430795 -1.4048085 -6.034041 -0.114263035 3.1427262 3.029678 7.6339436 8.738983 1.8161523 -1.4329102 7.8290515 -0.46451217 8.9454975 0.6616182 2.5713327 8.2966385 0.5272571 1.7939078 4.2250714 15.103737 5.273332 1.6707017 7.4384604 2.4871688 4.0838184 10.026072 1.7381012 -6.878705 -7.284117 -10.11971 -2.163157 9.114973 1.2043016 -3.01003 3.1225867 2.4127116 1.1983365 -4.8719435 -5.385454 5.3591466 -6.619553 -7.6977315 -9.571993 4.597932 3.3278735 7.3890133 6.1106443 2.8435006 1.7098783 -1.3458241 2.0024562 7.100623 8.422195 -0.12928118 -10.627873 -9.480455 -4.8990335 2.3381612 -4.8646507 1.8691108 -0.42058456 -3.9542234 -0.6343433 -0.017540898 -6.822403 -10.010709 3.932451 1.2045647 -4.4648724 0.4031958 3.0640378 8.8577795 0.63481075 -9.423712 -0.3835827 4.661526 -7.0757937 -0.9111971 -2.8895636 -2.0849032 -1.1751221 -3.3705394 -1.7272599 -0.096843064 8.363564 -1.9204137 0.5234881 -6.832929 1.7882327 5.2366323 13.777642 1.4723952 -0.5712509 -3.81478 -1.319794 -0.08104436 -9.568162 -4.7074256 -1.2624288 6.5371966 3.0437922 -8.680868 -7.426812 -7.073511 10.003063 3.512532 7.566983 -3.7325966 21.097353 -0.53108376 -3.5013556 -21.013819 -0.30587858 -4.1115546 2.426923 10.239348	15-epi-lupulin B is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a cyclic acetal and a spiro-epoxide.
71464581	-1.2920463 5.856699 0.18151584 -11.341716 -0.68093497 -13.097671 -1.420145 4.8175883 -4.7219 1.9133904 4.6939173 -10.165503 -0.73779356 -6.4889116 -3.8763862 -7.0807314 -0.7142862 -3.253807 -10.76914 4.949855 -8.497225 -7.2623544 -3.909242 -7.3677273 -3.7535233 2.590682 6.4059286 4.14574 -4.634725 -9.987489 0.40275288 -5.736737 -0.23144574 9.294937 4.63568 4.722667 -3.7747943 5.7925496 1.9002728 12.361776 -4.345563 0.63697386 -2.837139 -1.7624631 -13.7923975 -0.6729915 -1.5550609 5.389678 -4.441267 9.13157 6.385248 3.9181473 0.43579063 5.352072 6.435215 -0.14631048 6.082656 1.6083336 -1.2669076 -4.465675 0.7616755 -4.7012963 9.165439 3.7576172 -9.679746 6.531563 8.516349 5.1981297 -0.63853157 2.1922388 2.0810857 8.058439 -10.635472 -0.59690994 -5.890876 -1.1424966 -5.7481265 -1.809324 1.4589329 10.055617 -10.96402 -7.238275 -6.7185063 8.37422 8.607164 -4.7136617 0.08791554 7.238246 6.1210604 1.8138175 -2.840629 0.9416049 -3.3635356 7.19731 -1.8690835 2.0581436 1.7015214 -1.5882993 -6.357213 2.5610993 4.4585495 2.1446533 -5.6571383 -5.8053584 -0.021951377 -5.7325773 -3.1760054 0.7972674 -1.5030013 6.8157797 -7.4434557 -5.2747135 -7.265071 2.7223272 3.4545436 -2.9961329 4.01097 6.463534 2.700358 7.229671 3.813728 -1.7134856 -6.346144 -1.0262374 3.746488 -7.998834 12.933122 13.07396 -0.83526474 2.898648 13.217662 1.5071177 -7.9741316 10.2882395 7.788721 -3.1498382 -4.3206153 -0.715722 17.009235 -0.20777884 -1.6670094 -5.487725 2.4295192 7.4325895 12.398923 -12.3526325 -2.954195 7.825972 -8.956964 -0.35804957 3.4221087 -0.08314443 -5.5500736 2.799248 -0.65164626 -0.09275696 10.139749 5.5517793 9.8358965 -4.923807 -12.629433 -0.56607974 -3.5486798 -8.448433 2.9124038 -9.360446 15.128892 4.575061 -6.7673306 0.54751426 -4.2322035 7.2012744 3.9549553 1.9496002 -0.24573126 -5.1382685 14.97021 13.113485 -12.120437 -16.135376 6.9806767 -3.7728167 -6.8784065 4.658053 6.8988066 3.6692169 -3.7007012 1.7179645 6.6856585 7.74532 12.016722 9.402738 3.609059 -5.589708 -4.9608793 2.0429673 6.1060243 4.741931 2.5827148 -1.9629053 -7.6752157 -5.6100945 2.5029109 7.449027 -1.6110605 -3.7375896 6.988614 5.509317 6.4528327 6.7445645 2.5335689 0.89763445 0.5887199 -2.0568845 4.0169635 4.514658 -9.399022 -0.1384834 6.2661514 1.428187 1.2351462 4.384156 -6.8785396 5.0695233 -12.327089 2.0546744 -4.1535125 2.5303855 -9.692667 7.023706 0.514357 2.717985 -11.8586035 -4.047681 3.565701 5.249217 8.436591 -1.3662964 -1.5126921 0.33071837 5.413472 3.1010625 -1.3083843 -1.5897247 3.0817335 -6.010612 -0.7277009 -0.2001864 -4.7873297 3.2029595 10.792415 3.4924011 -3.3029697 5.927578 -3.0011816 2.929194 9.765619 -4.609307 3.764133 -1.9478024 1.951427 -9.207297 -0.38836136 0.16753656 3.803498 1.6519183 4.831067 6.96386 8.705348 -5.830555 -4.224361 1.610662 4.498568 5.791036 8.421007 -1.0053741 -1.6474004 -0.20220019 -3.2532573 -1.8401809 -6.4301853 0.5338319 0.32090962 1.7984027 8.375628 -1.1896442 1.0722466 1.8905517 3.7179818 -4.446685 13.701184 -3.5751467 6.2015734 -4.804939 -2.4738896 -9.741912 2.1563287 0.82345057 6.4135227 5.3559346	Ala-Asn-Gln-Ser is a tetrapeptide composed of L-alanyl, L-asparagyl, L-glutamyl, and L-serine residues joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine, a L-glutamine and a L-serine.
11664966	-4.5354238 5.0192037 -4.3313127 -1.8936154 -0.62474626 -7.4482923 -11.052552 -1.2915828 -5.1405573 7.60281 7.659746 -6.641731 1.6355257 7.9772325 1.8831422 0.187036 7.173882 -3.019567 -13.77644 8.291561 -7.2592797 0.6866989 2.104297 -9.588064 -4.379386 -3.7700472 0.18540859 10.509295 -2.9759552 -5.6227865 -4.6024904 0.72546065 3.3891187 6.717016 -2.0009604 5.299426 5.9711175 3.7506032 -0.09503359 1.1893783 -4.1812735 5.203188 -1.2443337 -2.758568 -5.0565877 -8.428556 8.148902 -7.30524 -1.470207 3.1453314 9.646371 2.1340365 6.3749285 1.583624 1.9393327 0.7783417 -3.9439278 -7.813873 -6.890154 -2.4466531 2.9675686 -2.9074037 0.24957213 4.6145625 -1.6031079 3.5531564 1.6991427 0.13998953 3.1030064 5.490822 -0.99251056 6.805538 -5.7763195 3.032211 -4.506221 -2.992442 -8.17256 5.360252 8.370276 6.9875045 3.0418017 -5.152173 -0.39910886 1.5927163 0.52980804 -4.728319 2.0561807 -0.3194484 12.336504 0.81243825 -6.717685 -8.031923 2.442332 5.139324 1.2868708 1.0653445 5.458278 -3.3833268 -4.2569256 0.76645505 0.9790728 -2.079964 -3.89356 -4.617374 1.4550686 3.0613794 1.8047818 -4.94773 1.4703728 7.5669165 -4.0538325 -3.6715138 -8.454662 -2.8648512 1.9091542 -4.105481 1.1948498 2.7623668 -0.41616198 3.2490444 4.062653 -5.774095 -3.560155 -3.2202652 6.6172066 -8.782114 10.11909 8.50124 2.653137 6.9894195 8.650018 -1.8949409 -11.630653 10.174386 4.650823 3.0495932 -4.2663574 -4.4109626 3.343415 4.8043575 -5.0639343 1.5527498 -0.70422775 5.159622 14.288438 -14.76434 -3.5636299 5.0559916 -9.989398 4.610799 5.9854364 -7.66801 -8.6966305 6.040453 0.36572772 0.8201789 4.9257407 5.236615 5.611724 -7.298828 -5.8221893 -2.235652 -5.1813087 -1.8198481 2.7241266 -4.494414 16.031185 5.3913207 -7.6901608 -4.1360993 0.36095014 1.2541041 9.387671 2.1285954 6.1271334 -7.8144116 11.364893 4.60153 -6.47914 -2.768033 12.091268 1.8879142 -3.279284 -3.5376124 7.2554197 1.0982012 -12.137455 3.636884 2.0667408 2.6438575 11.930875 0.014690287 1.4884088 -7.18792 -4.833915 -2.152913 5.133412 -1.2073188 -1.2735776 1.860004 -1.7223009 -7.1503158 2.1464074 5.177179 0.3975946 1.8465357 -0.094023935 -2.8257368 9.187057 4.881022 -4.019146 6.893377 3.4416056 1.984 6.737978 6.2509193 -7.0556726 6.038059 -1.2759963 -3.034892 5.408975 -7.582812 -7.4339914 -4.5663013 -12.125671 2.5889068 6.4967537 0.34639567 0.938746 -1.6795652 5.8369193 14.364422 0.3147095 -4.824235 -2.2212913 4.6057773 -4.011912 0.58002627 -1.1079365 -1.332174 2.6817966 -2.5375314 0.017125487 3.0582242 -2.7274387 -3.9233112 7.6006474 -0.124269545 -7.2052813 4.2092037 1.5602369 9.392754 8.452034 -2.7863996 -8.654234 2.3559327 1.9798651 -7.4489665 1.9202793 -4.837169 -2.7279773 -2.5128758 -8.00417 -0.5672103 -7.1514015 -4.1464777 -2.8545294 4.2570467 1.554401 4.0004716 0.7856064 -3.9944947 5.2097263 10.229782 14.494009 -9.364595 2.0179536 4.1902585 -0.27200785 -0.9680836 -14.266016 -5.1970167 -12.119466 6.36906 6.4699926 -3.115087 5.8764772 -4.442981 2.7938695 1.7276667 6.753819 2.7193494 8.688521 -5.3382177 3.7242212 -7.7969913 0.34691882 7.637454 3.3494632 7.962816	Trifloxystrobin is the methyl ester of (2E)-(methoxyimino)[2-({[(E)-{1-[3-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]acetic acid. A foliar applied fungicide for cereals which is particularly active against Ascomycetes, Deuteromycetes and Oomycetes It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, an organofluorine compound, a methyl ester and a methoxyiminoacetate strobilurin antifungal agent.
3117	3.1338334 2.7971938 0.7081412 -0.8786384 3.426371 1.0914645 -0.37037578 1.6895763 -8.969585 7.714826 7.5788727 -4.7260113 4.797713 -2.1293106 1.6567566 -5.361437 0.18216902 -1.0906825 -5.367208 5.275573 -3.268169 -1.4384876 -4.1954255 -5.159462 -1.3118117 4.7871165 0.5480428 1.942827 -0.95974255 -8.833914 0.021572113 -0.66236645 -6.9501233 7.8894806 4.886828 1.171082 -2.5040717 9.2591305 2.2166991 1.1870266 -1.3737496 -2.5986154 -2.304274 -0.8869096 -1.7632456 1.340422 0.9272809 -2.9742723 -2.649884 2.6077998 6.8372736 -2.3897712 2.5896277 4.8548913 3.0758295 -2.210359 2.8135848 -1.9465005 -2.4522147 -0.59720147 -0.99771756 -3.995185 2.8981452 9.775702 1.1363364 2.9513257 -1.0938694 -3.2753358 -1.7496703 1.7153277 -2.0030375 -3.532277 -7.1051774 1.889252 -1.8867522 0.3060882 0.37355912 -1.3263044 3.9609118 0.5672873 -0.05678055 2.7886016 -0.90014935 5.7079763 1.3901534 -0.94736874 3.0472093 1.7005594 3.7546515 0.22639893 1.2897964 6.10295 -1.3628438 1.2194866 -1.7387155 0.6101557 1.0563484 -1.7890748 7.208335 2.6440983 0.32105073 0.5681248 -0.059775278 3.4597356 -4.3682733 2.8387663 3.7257266 -1.0802786 -3.4098554 8.547175 -5.420434 0.17672674 -7.993227 -2.3011932 -2.4042804 1.7901294 0.3629598 6.661611 -1.3305166 3.9351313 5.5112343 -1.5569324 -0.15349391 -1.1125584 4.9900517 -7.2205844 8.330975 1.8359147 2.540063 7.3855686 9.944329 -4.990424 -6.644674 9.192679 2.4727697 0.15854183 1.8622017 -0.08113235 4.890547 1.6502858 -4.037196 2.3519943 -0.7555669 -1.1502059 2.1966178 -2.9463313 -0.22748385 2.9521122 -2.48159 3.005385 -1.1631013 -0.9051899 -4.4698796 2.5489075 -1.9896243 -4.822653 0.6950895 1.0310975 5.387851 -2.80607 -5.079323 -1.1873057 -7.3313756 0.20242207 5.3512197 0.23375906 4.8905144 8.39942 -5.153833 2.0776534 2.8320224 3.3479362 2.112996 3.9534235 0.20918629 -2.1565917 8.697196 4.3292985 -6.9961505 -3.1849213 1.7686262 3.1993287 -1.5847652 1.3379506 2.9052455 0.29060084 -4.968819 3.4654155 -0.5100948 0.21644104 1.857224 3.2112765 -2.5615466 0.89135176 1.1213759 -1.1619434 1.3875688 1.6815624 2.9362469 2.6829052 1.2863443 -4.5199857 0.31581253 2.2111487 -0.84786206 -2.6359062 1.5685515 1.2472886 -0.6850749 2.9827738 -5.1226454 5.3594337 9.182909 -0.3587947 5.6724787 3.0150766 -3.9930665 1.509985 0.06151861 -1.1961706 -2.1394157 -1.4287739 -2.2573884 2.4347115 -8.205377 1.715574 1.9411857 -1.0166371 1.7456976 -1.87022 3.3203068 2.9843583 -2.35347 -4.1140327 2.1233203 5.351533 0.15193507 -2.1104429 0.006721684 0.7961432 3.500814 2.3888671 4.1811705 -0.94983315 -4.035351 -2.5415008 4.747447 -2.0558634 -4.345891 3.0032969 2.9644825 -0.28233188 5.183895 1.6267066 0.17422128 -1.5970649 2.7318153 -2.0928397 -0.80014694 -2.6256514 3.314513 -0.28667262 -5.8964744 -4.3986387 2.868482 2.9259522 4.771184 -0.26276994 7.2610793 4.0431314 0.14027572 -4.146877 6.1458516 2.4051483 4.1766176 -4.678597 -0.17787781 1.8288563 4.626227 -4.154362 -2.2100723 -3.0475788 -2.7924902 2.2954037 4.4981017 3.6983986 6.0709496 -2.4502335 0.116306715 2.2263918 3.8026476 1.3270981 2.7296972 -2.5827584 2.6594944 -6.211385 2.1341038 4.8052177 3.5979044 0.4798997	Disulfiram is an organic disulfide that results from the formal oxidative dimerisation of N,N-diethyldithiocarbamic acid. A multi-enzyme inhibitor that is used in alcohol aversion therapy and also exhibits anticancer properties. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor, an angiogenesis inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.1.1.1 (carboxylesterase) inhibitor, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a fungicide, an apoptosis inducer, a NF-kappaB inhibitor and an antineoplastic agent.
71296135	7.9374633 5.162459 -1.6885369 -3.4703357 -7.702319 -6.5326085 -7.2990522 -1.8255109 -0.6444558 10.850107 8.851754 -6.7955213 0.40895933 13.17612 3.3816285 1.080306 13.00751 -3.1454895 -11.362038 7.272495 -9.534082 -8.9848175 -7.845928 -4.1869287 -12.531548 2.1947348 1.7593591 19.651299 -2.1498804 -6.74203 1.6106075 1.7608101 -2.0631247 8.835215 14.73948 1.2402614 0.030135348 3.8703976 -6.4671884 1.745018 -5.170128 1.2147422 12.031553 -1.5797366 -1.9075931 -3.832982 5.5180745 -3.199356 -2.7662106 7.02854 7.790789 -3.833841 7.1249557 -1.3793757 2.7558813 9.01923 1.6945851 6.893502 -1.448281 -2.1777427 6.9542413 -10.6508255 -2.2670367 14.80972 -3.2778556 -3.2408948 3.748628 5.0800343 3.0261986 -5.2852893 -5.390644 6.006852 -7.5142674 -1.0255636 4.951014 -5.114664 -4.198921 10.941704 4.581511 4.8303466 -3.7952893 0.61477435 0.16850765 11.174093 3.9735062 -8.942501 4.782416 -5.173248 15.568088 -5.9945436 4.329089 -3.7032993 -2.561316 2.6714325 -2.2478728 8.176423 -2.1084235 3.2292478 -4.435552 -0.29146093 1.9400636 -9.615285 -7.3032017 0.8166889 5.809719 4.1769977 -10.019568 -4.842663 -5.2409973 9.932905 -10.581329 -0.18796124 1.2611476 -2.5329375 5.071192 -5.1636457 -1.623062 1.7101529 6.316616 9.252311 4.3350754 3.405599 -2.2157323 -1.6533128 8.307834 -13.641002 11.345488 7.2763543 -5.523674 9.826033 6.2137327 -0.46445352 -11.563384 2.3249984 8.272024 1.6804609 5.3169537 4.940965 9.842425 6.1782002 -8.561418 1.0444067 1.417448 6.307162 2.2288454 -9.90388 -7.166739 6.2956448 -5.801605 1.326694 -5.2499423 -5.241584 -8.738908 5.494353 4.6270757 -3.6444807 3.2670605 6.701067 7.7384753 -4.780759 -6.25112 3.685638 -7.2956715 -6.0787506 -12.354289 -0.9387371 9.42734 4.398692 -4.863117 -3.0719264 -1.1462966 8.360125 -0.01279522 3.0507247 -3.4218423 -3.6026511 2.019613 10.607099 -4.014902 1.3673348 -1.0098562 5.6586494 -8.363096 -0.11865565 7.381574 -0.19463323 -3.2903101 0.17666718 2.3743486 5.0226336 7.949933 8.941539 6.1776204 -8.127567 6.1406636 3.3543549 8.348258 -1.2322118 3.3360336 4.5293875 6.3173656 0.44629282 7.3952103 7.13225 3.9591243 6.2589746 2.4834895 -2.9869542 2.7483704 4.694512 1.6836948 -1.191559 -4.742844 -5.248045 2.8793795 4.999519 1.5328729 -3.879244 -0.654731 1.6839198 5.908489 -7.3736916 -3.689511 0.19872414 -2.2824554 -7.26466 -4.9391503 1.6334909 -0.29148436 7.6883736 0.19339456 0.84459615 6.5880256 -2.420239 4.358675 2.6443381 4.2926965 0.79716027 -1.275605 -10.484019 -7.3492513 -0.7773734 -1.2196853 0.6578703 -4.7687907 2.0353322 -1.6765726 4.204384 -4.186878 -5.368883 2.9716706 3.9659371 -0.64667475 4.3277955 -0.08887075 6.247273 6.3731594 -3.1071792 -0.009329736 2.751657 -6.245044 4.5133643 -7.000632 -1.6290134 -5.3932834 -3.5658553 4.26367 -3.3629904 6.805978 -0.4898831 -2.0618873 -3.6471891 -5.5735316 6.627407 8.291022 -2.6405053 -2.217382 0.27610165 -1.182126 -8.2828865 -12.16713 -1.4666951 -1.6431922 3.9257288 2.5037751 -6.4606757 -13.307732 -2.1791508 11.25993 6.45033 4.2794995 -0.04456806 13.975142 -2.8262856 -5.095544 -12.417007 0.37308303 -0.7207383 0.9653569 4.4699388	Leucisterol is a member of the class of phytosterols that is stigmasta-5,22-diene substituted by hydroxy groups at positions 3 and 20 (the 3beta,22E stereoisomer). Isolated from the whole plants of Leucas urticifolia, it exhibits cholinesterase inhibitory activity. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of phytosterols, a 3beta-sterol, a tertiary alcohol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a stigmastane.
27683	0.34011963 1.190612 -0.3420124 -2.2711387 -3.9682739 -0.59239507 -1.3985904 -0.30261463 -3.1415522 1.8881854 2.3618183 -3.422921 1.1649432 2.982111 -0.28439412 -0.2650439 1.3185542 -1.7934659 -2.657587 1.3673877 -3.8753319 -0.6011429 -1.5178874 -2.361405 -3.4384263 -0.38307753 0.5315346 4.1813674 -1.0487952 -0.9976498 0.76164234 -1.8230572 -2.7066948 2.5669465 4.3258953 1.1646616 -0.8696669 1.3997915 -1.5256716 1.4725938 0.6336794 -2.111854 -0.8742032 -1.0554911 -1.6583198 -1.9160248 0.663752 -0.029515386 0.052322492 2.8828244 2.4695675 0.19752859 0.83808565 1.8150786 0.7514762 1.0877284 1.1432492 1.5467393 -0.29556912 -1.4510078 -1.0345228 -3.041686 0.7579687 5.50449 0.1458906 0.21883845 2.232769 0.9395968 1.2871473 -1.9401685 -0.1548261 2.7399273 -2.975837 -1.0490643 -0.2310285 -0.050319545 -3.114374 2.9115999 1.3758252 3.1325247 -1.3197227 1.6921649 -0.39560136 3.49644 1.4412019 -1.4591279 -0.072595656 -0.4694635 4.571946 -1.3052498 -1.3336776 0.5713629 0.3059856 0.3194211 -0.8137996 2.5475726 -0.46924496 1.4128159 -1.004363 0.9861088 1.5503939 -0.8883444 -0.97845435 -0.16425537 -1.5383177 -0.121330395 -1.3314382 0.14002866 -0.2836923 1.4930335 -0.86152047 -3.1549385 -4.188956 -0.51999646 -1.6722189 -0.2435964 -0.8505591 1.4628228 1.4034549 2.419605 0.9721004 1.100149 -0.058742486 0.97068226 1.0072718 -3.267228 2.2995162 2.1633928 -0.7604348 -0.3966322 3.257199 -2.7677739 -3.2456164 0.29829097 0.68640447 -1.1378212 -0.6530256 1.1129389 4.021515 -0.38629478 -2.7182837 -0.6832393 -0.92205524 1.4390917 1.6369672 -3.982667 -0.7926736 0.96187174 -2.2896914 0.113431275 -2.4721777 -1.2532225 -4.5002146 2.8074925 1.8729033 -1.8921752 -1.6288987 3.2459798 2.9145925 -1.3283352 -0.7639857 1.7155432 0.43399698 -3.2428513 -0.43414608 1.173262 0.6298412 1.9501321 0.15510455 0.8308424 -1.5721037 3.2235923 -1.6869035 0.11502084 -1.3376074 -1.5757347 2.7633073 2.0360494 -2.3818636 -3.1128333 1.7920582 0.54122245 0.052313417 1.0675521 3.4033146 -0.14369002 -2.968274 1.1751788 1.0443999 2.853476 2.23083 2.707477 -0.00012384355 -2.486607 1.5310973 -0.30532423 1.9762167 1.0875661 1.8958973 0.69962806 0.12111154 1.0005248 1.7054058 1.1513373 -1.1927099 -1.3845735 0.85556984 -1.4612269 0.87725604 -0.34935087 0.7340526 -0.391444 -0.26457557 -0.40563428 0.079343535 0.6212046 -0.07374242 -0.611604 1.4932815 0.17687073 -0.56959105 0.97295094 -0.689702 1.0633548 -4.8046217 1.4694462 -1.2653891 0.5479752 -2.2158322 2.0417016 1.3174942 0.9453516 0.4171931 -2.8863845 3.530185 -0.44301862 1.6457586 -0.68613106 -0.9831607 -1.5610899 -1.1945453 1.5443239 2.975466 -1.7074162 0.21614191 0.9222817 -1.4081959 -1.2814233 -1.5575014 0.2776252 1.0451459 1.1976609 0.29893288 0.5441701 0.97788423 -1.0948294 1.4292676 -0.13864453 -0.81145936 0.6491468 0.4568159 0.30601543 -1.9431481 -0.90251714 -0.66356546 2.2112136 2.3173516 0.030872446 1.4620746 -0.4263559 -1.4039799 -2.1858168 -1.0931352 0.2621748 1.5642526 -0.7855543 1.5794988 2.8479292 1.1826575 -2.387262 -4.038385 0.9200913 -2.4677992 2.4278605 2.1637564 0.17721707 -1.9813505 -0.44686434 1.7637366 0.77572346 2.241115 1.0844873 2.942433 -2.4498262 -1.3513376 -2.0421948 -1.5061618 0.2669857 -0.89933234 1.0931355	4,5-dimethyl-1-hexene is an alkene that is hex-1-ene substituted by methyl groups at positions 4 and 5 respectively. It has a role as a metabolite. It derives from a hydride of a 1-hexene.
52923655	9.691315 18.441708 5.6385975 -13.358352 2.0132074 -13.331577 -12.502764 5.9555616 -18.551975 15.367769 29.227678 -14.488901 10.338147 4.558895 3.0652564 -9.759335 7.72249 15.120853 -29.309723 4.3616548 -4.1172276 -6.0474052 1.0570447 -21.040659 -14.178054 13.475481 1.5755535 28.03749 -13.102195 -16.492718 -0.100578554 -13.778967 -9.529477 10.0186825 29.797829 17.385632 -2.5705392 27.896814 -0.99537134 12.750952 0.92372423 -20.816929 -6.912854 -7.830071 -23.2341 6.8251376 2.1269436 3.6064155 -5.4999027 7.9441366 22.49866 10.068338 18.955921 11.046145 11.122878 -16.796799 -2.077519 0.013335869 -2.3760703 -11.724947 0.5885335 -23.872334 0.79345906 29.494928 8.05521 4.784717 4.710611 -3.708302 14.523227 -19.518402 6.456161 -2.384183 -12.845156 8.435267 -2.4103327 9.256336 -11.775105 19.500942 9.801175 8.629636 -10.753361 1.3546637 4.074824 22.107845 3.7527802 -1.2568392 3.3620982 4.0688057 28.42043 -18.678576 2.9671464 8.508964 20.481554 -7.2220216 -7.2306185 -0.8387305 5.4397993 0.6216884 9.981188 11.915519 12.139108 6.433902 -11.225887 -2.3969805 -23.677414 11.514351 1.082104 -3.329235 12.395138 22.457695 -13.886866 2.9863758 -27.768473 -9.210806 2.543934 10.51218 -16.433765 14.905969 15.958683 20.028288 34.51548 1.064242 0.44776198 1.8626301 19.795074 -50.054516 25.759563 34.826363 -6.9758997 27.436838 24.863598 -18.789074 -12.007928 8.879643 20.706457 -6.37166 10.104922 2.2545376 30.249264 10.223155 -9.928386 1.4774654 4.7371593 9.763701 25.547434 -37.02946 -6.440373 27.694805 -21.37271 -1.1716164 2.4765575 -2.028086 -26.241518 4.4551506 -8.288175 8.042549 3.320596 24.250196 37.632107 -7.744306 -25.741667 14.545591 -8.766722 -14.507912 23.862255 0.46506745 8.144851 25.922071 -11.371821 16.588743 8.9876995 21.848003 -1.1683815 8.304636 -1.9662054 3.1099834 34.621914 8.063021 -18.442547 -17.59557 1.4527376 7.3379016 -11.542734 -4.0551143 17.84089 7.1112266 -9.752045 -0.3860349 9.74939 16.176773 7.1039867 31.07484 1.2505635 -4.9105625 4.864768 8.752605 12.021406 12.319463 11.312032 6.9300313 -7.78349 1.5792028 6.7337885 1.7754889 11.180538 -9.839878 1.7899201 -8.542826 6.811771 -0.7230056 -12.109975 2.7045255 13.842956 -21.751993 3.1482131 -5.04292 0.053542487 -10.156128 21.102594 -8.996073 -9.824048 21.87277 -15.427994 8.40314 -39.983955 7.700602 -18.857843 -3.8075292 -9.531325 12.286868 13.564675 7.7068815 -5.2320447 -15.647508 8.272732 1.5780088 28.046005 -6.686618 -19.358337 -10.966555 -4.471166 -1.8045479 6.826555 -8.155886 3.3296342 9.939726 -3.1268911 0.67800355 -7.5132217 27.25559 16.956919 4.9541345 -0.2610619 2.3089657 9.193793 -10.111857 20.072466 -11.274847 -18.98926 -13.132199 12.12993 -12.044501 -6.6724887 -12.538179 14.031117 2.845756 11.421715 -10.938965 19.686907 -7.5094533 -12.953279 -4.2609963 4.026682 4.6834874 1.3295623 32.32828 -3.5953329 -3.6486464 19.02949 -11.044555 -11.84718 8.039594 -12.062796 2.8820066 18.80626 16.851385 6.7198315 -13.324212 14.582774 14.734073 15.513325 6.628262 14.114584 -4.9165735 14.584784 -7.72851 2.9528944 5.9686856 3.8853428 7.915189	Phosphatidylcholine (22:4(7Z,10Z,13Z,16Z)/20:4(5Z,8Z,11Z,14Z)) is a phosphatidylcholine (22:4/20:4) which carries a (6Z,9Z,12Z,15Z)-22-oxodocosa-6,9,12,15-tetraen-22-yl group at position 1 and a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl group at position 2.
91853001	-2.0944595 7.728008 3.6057596 -1.1061242 -0.62641954 -16.215855 0.58905214 -0.53943783 8.737158 2.6619968 -0.6992536 -4.524641 -8.294545 6.109612 3.1709263 -1.1828964 3.7522862 -5.7605295 -20.010443 9.142937 -5.2424045 -11.387005 -8.673471 -4.5944147 -6.924436 2.82081 1.7804066 4.8140388 1.3764653 -4.4081683 2.5991971 -2.452407 1.7492464 6.8464413 13.855492 0.28657192 -4.159521 7.920664 0.7222377 -0.061997876 -9.391742 2.0649 -1.7083838 0.37494177 -2.783831 -0.034757044 -1.0032891 6.111396 -1.7370803 16.785946 5.2630653 -2.0106592 7.3358445 0.34787187 10.296773 0.76973695 -2.1283863 8.097199 -2.7863657 -1.9425592 2.9191823 -6.6923256 1.604517 5.736587 -4.117406 -1.1883235 4.2952557 3.689121 -1.4582675 -5.6497808 0.39218673 4.5270967 -5.9632683 3.0221279 0.2623195 -4.5313354 -11.455199 9.428591 -0.6366264 2.0205803 -6.723188 -5.6865444 -3.128925 1.9914796 4.4021187 -1.913242 8.207193 2.6341577 7.201564 -2.6032987 -0.34519702 -2.167447 -1.0522461 1.311557 -0.3299166 -2.5863013 5.5667043 2.8531356 -0.42427826 -2.3940816 7.450693 -0.693636 -10.646217 -1.2172576 8.184791 3.044574 -0.96875477 4.3738947 1.4378237 2.2313323 -5.3470535 3.754026 3.577565 -2.3631284 11.722186 -7.5292854 -5.082869 3.8868713 8.382931 5.8423357 6.777408 3.152683 -10.62958 -2.9811237 3.99783 -14.13483 11.154236 7.3677955 -10.175321 5.4492097 -0.13355409 3.336473 -8.875787 11.41558 17.31954 2.7582324 3.943076 -2.2755146 12.299169 9.658903 -6.809504 -0.08835426 4.0614204 3.8057752 17.011015 -6.010512 -5.9131947 11.812321 -9.45703 1.613058 7.0385947 3.321282 -8.101237 2.8330216 -0.04317482 5.0250263 14.978454 8.125977 14.241011 -3.9041874 -12.854901 0.76328766 -6.135344 -0.8623006 4.522712 -1.5707288 22.043716 4.0210266 -6.7015405 0.52820235 5.513584 8.338304 6.207304 -2.8199978 -2.9827406 1.9286832 10.524433 10.143379 -2.8951387 -0.8679925 -8.828289 0.5394094 -8.54812 0.4705579 1.495494 -2.9732914 3.8956788 -5.901432 3.5985544 -0.106879756 5.204594 4.95888 1.4091352 5.4781284 0.8553422 6.4696417 2.459351 1.5388964 1.6328382 1.1782093 1.883709 -0.16377486 4.949865 9.977809 5.2229724 -1.012084 -2.2412028 -0.63501334 -0.15862899 5.9386554 3.1985297 -1.1560595 -6.2334642 -2.391602 -4.281066 6.1928067 -1.6845623 0.9310607 4.561361 -5.583316 -1.5467148 -1.8499393 0.396555 8.853405 -4.4516187 -8.2169695 -7.110979 2.621276 2.9963002 3.1919472 0.8493335 2.2365272 2.5993605 1.8876716 -1.0435655 -0.54329234 8.881796 0.46336722 -10.835918 -5.427148 -3.492003 -2.3872933 -1.3325559 -1.0727237 8.701874 2.1677516 0.2896936 -5.3089204 -2.1424208 -1.3109629 3.7329867 3.096048 -5.3077707 5.1426697 6.190838 5.7353444 0.5375297 -11.7791815 -5.453042 3.814545 -5.894504 -4.8501863 3.05982 0.25466868 1.7586235 -3.1409044 6.1574755 2.9063225 7.34791 -1.6162703 1.1775007 0.9342031 -1.4192101 -0.33477998 12.68403 13.08898 -0.7292535 -5.678658 5.147087 4.7509456 0.94607186 -1.9559901 1.6963226 0.27751863 8.719595 -6.633051 -6.119001 -2.7586675 9.984626 3.0776455 2.660816 -4.9099913 14.534786 -2.3449152 2.6057446 -12.022306 -1.9590765 -3.7693586 6.583301 3.426448	Beta-D-Galf-(1->4)-alpha-D-Galp is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactofuranoside. It is a glycoside and a glycosylgalactose. It derives from a beta-D-galactose and a beta-D-galactofuranose.
91825599	0.7771117 8.125354 -3.778806 -4.6789494 -3.8450172 -11.021589 -3.5801594 1.2166909 3.763864 4.983139 8.23503 -8.85479 -4.4487624 15.506281 5.9399815 -0.7333258 10.853165 -0.7468093 -21.527824 7.876743 -3.3397067 -13.478274 -5.2729115 -3.3654807 -2.7536983 1.1956097 -2.046261 12.481523 0.15355541 -8.853473 2.0336902 -2.7954779 0.4556551 9.990809 12.342259 1.6296873 -5.0522203 10.679494 -2.791363 -5.493784 -7.7640724 1.6090553 1.9410574 -9.9326315 0.4218348 -2.3638167 5.3841877 -1.6437557 0.97486967 12.828149 9.091669 -7.3522253 8.462903 3.7985024 4.087286 4.6027746 -10.2046995 0.82180655 -7.636206 -1.4846596 0.102866486 -2.3829072 -4.573108 11.496851 -4.053363 -1.8035738 3.8936625 7.298847 -3.6581287 2.744366 0.1561957 -0.5195763 -8.011504 1.0976305 -0.05705327 -6.6155105 -12.515134 15.050641 11.559681 12.7450075 -4.991841 -5.2163596 -0.7077204 6.243501 0.4077904 -4.7918057 5.6217585 -6.606491 13.271116 -6.3113604 -0.26461625 -1.0430193 -3.7666132 -1.5822296 -3.4967601 5.213061 3.9121804 2.9298775 -0.5991605 -2.1105177 6.0055704 -11.606954 -14.629951 -0.637877 11.488246 3.974612 -1.2913196 -6.027994 -2.6117857 3.7670732 -8.7406645 -0.5960612 0.6770215 -3.588139 16.556227 -6.493555 1.6100814 -0.002039872 7.429015 9.592471 7.900035 2.4401572 -10.811103 -0.52060145 11.971627 -16.512705 12.849081 5.6192317 -7.6491094 6.83379 4.738506 -0.16392332 -17.453629 7.2791557 20.171791 8.928273 5.9131374 -3.22575 9.701277 15.209716 -7.4387274 -1.8724515 -5.050327 1.985176 12.419234 -4.4718795 -7.2837534 8.641685 -12.879403 2.3481119 9.415517 -0.98395705 -21.89734 3.7525933 -2.578122 1.0808398 14.2857485 5.130593 3.1696045 -9.886771 -8.781312 2.1471834 -7.625067 -1.0353363 5.7082944 -4.4022064 20.680159 9.521701 -10.395099 -6.048178 3.0171342 8.799716 6.900458 -2.9971197 -3.3387618 -2.7892435 7.832476 5.875988 -2.884414 4.514237 -4.0250564 0.09331089 -11.324038 -4.3122573 0.2008276 -6.9401827 -7.6145577 5.0525355 2.4898415 -0.32587492 3.4909937 5.5103483 -0.27210498 4.171564 -4.663677 -0.97702205 6.193573 -3.6181796 -0.05391352 4.7818613 3.7600877 -9.135814 4.4330688 9.330968 5.281391 0.89757186 -0.5695038 -1.9102036 4.771897 5.0231643 -0.034825087 7.571899 -1.4226466 -4.4953036 1.9742788 3.7828846 2.5302079 5.8538423 0.022632904 -2.3597186 0.8650882 -10.311524 -1.5305003 3.7332911 -7.815259 -7.8555894 0.17826816 -5.0319557 5.5176306 -3.426076 7.604941 6.760523 6.5643816 -0.84795827 -3.6804552 0.51809114 1.4577954 -2.512809 -4.3334174 -7.629868 -2.498404 -8.463131 -7.420165 0.5873405 0.79083574 -4.718751 3.7972956 -0.61835015 -2.077315 -4.877482 5.1005955 6.1006126 0.7732241 5.7530212 2.7222364 2.8066351 5.302544 -11.115456 1.5233223 -3.5431068 -3.1061451 -5.994765 -7.859742 -1.2395728 -4.399565 -0.36693886 4.1282263 1.7007121 6.381937 2.7879505 4.7638545 -6.216309 0.68863493 12.349599 14.753467 0.79354805 3.981933 3.1337163 2.9209049 -3.3901563 -12.988688 -11.944675 -5.699204 8.985622 7.0967803 -11.098781 -1.8822465 -3.4308379 13.626934 4.655066 -0.89366984 -3.6541467 17.814016 -3.240257 2.1148868 -14.164882 5.107342 -1.1574095 6.3739333 10.230634	11-deoxy-beta-rhodomycin zwitterion is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of 11-deoxy-beta-rhodomycin; major species at pH 7.3. It is a tautomer of an 11-deoxy-beta-rhodomycin.
5280474	0.68902075 4.9518247 -5.0099144 -22.106966 -10.747598 -5.208267 -9.397586 9.94593 -10.201744 18.519737 14.952625 -12.201999 16.062166 6.770153 8.833377 -16.853615 10.549615 2.4217439 -27.486477 -16.330368 3.0795512 -11.069524 -9.019126 -22.819414 -8.477747 -2.1120617 7.7516713 38.581802 -12.1093 -15.524067 -3.6231704 -1.4283499 6.1308646 4.802955 22.143778 11.238326 -1.9939542 11.51491 1.3466841 0.82076114 14.575383 -10.200082 0.34302527 -16.563494 -19.050484 8.622105 -1.22131 5.5870776 -2.7249177 12.269395 15.567787 -8.312296 20.10134 20.428282 11.708196 -7.4332933 -7.6684904 -6.5574937 -1.4572711 -16.05742 11.920808 -15.393796 1.4257469 25.462555 -9.676589 8.782812 6.4208865 -8.865147 18.793936 -0.8554553 12.219212 9.278771 -25.223782 5.1167383 -8.235273 1.7273871 -13.965554 6.241563 10.0108385 -12.173851 -14.611896 1.3041743 -6.793047 11.243316 5.247903 0.5180688 2.6009896 -6.2296357 16.045551 -5.846378 -2.6056411 9.193618 23.071468 2.859561 0.69867235 -1.5320953 12.070687 1.5264939 8.194257 -3.5405421 6.834168 -2.06466 -16.973555 -10.043626 -11.844439 12.388926 -2.1531575 -3.3732831 13.978704 10.191985 -7.7113967 7.364511 -26.68487 -5.0160823 -8.578403 -10.388171 -11.429288 9.411405 13.339281 29.472816 21.502478 3.9642622 23.395432 10.429931 3.6923933 -35.933468 19.694492 21.281647 -4.4778924 20.334473 14.112676 -6.182351 -20.938606 13.400159 20.651968 -5.7040634 -3.803809 8.378797 43.54397 21.022661 -18.318161 1.2594382 -2.1004725 16.54831 13.271945 -55.41223 -7.4818754 6.949507 -33.276134 4.8938 -14.866946 -1.7915944 -35.520844 16.54984 9.988279 -5.6199126 13.563203 28.370544 38.879795 -14.827828 -35.167133 9.7787285 -4.5975137 -22.847466 7.327132 -1.1173126 2.6020746 25.097515 -16.370653 7.2549586 9.383731 24.091673 -4.0689287 10.223045 -14.680385 -7.6009326 27.146837 21.410261 -15.574527 -15.199929 0.65539503 0.78959066 -18.468348 -1.8497318 20.97387 7.608467 -12.2020445 2.2037919 0.9596285 6.6855145 1.1029761 30.940554 9.8786545 -9.251484 3.6788375 4.2109466 16.982805 2.470266 7.1421676 12.082411 -1.25794 2.3491564 11.251473 11.750352 -3.77722 -7.5901394 6.828854 -10.121604 6.7214336 0.37307838 -16.014467 9.808321 2.0938473 -23.803211 11.226368 -7.0415354 7.1878524 -3.6488338 19.328962 -5.7358675 0.24130142 24.04958 -17.547626 10.978157 -31.29363 16.27832 -9.247734 6.893456 -1.4109865 7.5990624 3.628637 4.660628 -11.078513 -15.183085 8.983204 3.8849835 9.128276 -13.296641 -11.437857 -19.685514 -4.9940968 9.397839 0.3755396 -8.797512 -6.37526 9.984449 -0.3955846 -0.03450784 -9.605254 22.542995 8.205921 -2.2371018 0.97116643 3.4063106 5.066566 -8.962094 14.255434 -14.290525 -8.585043 -7.6550145 -4.572414 -26.702747 -11.319046 0.9971286 1.041395 18.032461 10.491072 8.537181 11.70612 -6.597143 -12.78632 -7.236825 9.6307 9.805319 -0.5685957 18.55942 -1.7096496 4.022862 10.978655 -1.1699717 -27.338995 25.851423 -14.976227 -5.4494076 16.160866 -2.3902702 -4.0219216 -4.155265 26.449142 20.405003 20.314098 10.0071535 13.25975 7.399061 -1.1503896 -14.922314 7.142805 10.813002 7.0186095 4.8378544	All-trans-undecaprenol is a long-chain primary fatty alcohol that is the all-trans-isomer of undecaprenol. It is a member of undecaprenols and a long-chain primary fatty alcohol.
74300	0.29893854 2.0587034 0.84123677 -3.7350638 0.39271694 -2.7492478 -0.59514797 3.0337121 -2.3347502 2.0437005 1.6273477 -4.6181116 -0.377264 -1.3502825 -0.8917498 -2.5894997 -0.10435775 1.9118271 -4.6931224 0.6045011 -2.7583015 -2.5215807 -0.79292023 -6.8936853 -1.0479686 3.8243575 0.64045423 4.0434318 -2.939412 -3.290207 -0.06831434 -2.4142773 0.3976165 3.600154 3.23669 3.2085247 -2.7533557 7.541858 -0.9767783 4.1532784 -2.1711705 -3.5431387 0.18375465 -0.7262559 -5.502484 0.55266535 -1.0946534 2.1404634 -0.38341352 3.98172 2.7362375 1.7459975 2.7592294 3.2279432 1.9558994 -2.9966898 0.7881046 -0.53188235 0.68204236 -1.9661725 -0.8648895 -5.2018332 1.1900696 5.72906 1.7756635 -0.059372723 -0.03842009 -0.42717028 1.4023873 -1.1564484 0.5859264 0.010534634 -2.0985184 2.641433 -1.26659 -1.0879378 -0.62594175 3.2021818 0.48170155 0.46469948 -3.1126256 -2.207644 -0.29537758 2.9303963 1.4444222 -0.18379463 0.9755437 2.1880524 5.517504 -2.638224 0.58081204 3.2013102 2.8231456 -0.007537365 0.5209931 -0.7800683 0.5530897 -0.38762993 1.575856 3.1953645 2.3930972 1.9945729 -3.3392115 -0.9649049 -4.114112 2.5908945 0.35133064 1.5101626 2.0392873 4.0764403 -2.3761854 2.799508 -3.7869735 -1.415529 0.74440277 -1.2920563 -0.08677071 2.239476 1.8424988 5.370556 5.046603 2.3418486 -4.3976817 -0.4452538 1.20029 -6.054254 3.6057563 4.8164067 -0.20706588 2.4705594 5.2023168 -3.202092 -2.4027588 1.8675375 3.8190777 -0.60015726 2.2731812 1.3856854 8.4692545 0.11806792 -4.044611 1.053201 0.5592053 3.1578403 6.066415 -7.782071 -3.7458582 5.725338 -4.244786 1.688454 2.4511623 -0.6599863 -3.8989153 1.5124673 -2.5166457 2.4264016 4.408614 5.446165 7.9991674 -0.3087696 -6.172514 0.80150443 -3.039377 -3.6613045 3.3252366 -0.112169504 4.5895195 4.609962 -2.5400205 3.693866 2.2409074 3.7426035 0.4044736 0.26522532 -1.4228791 -0.4477237 7.294005 3.3247159 -6.1117644 -6.174408 0.78172696 -0.6097507 -3.3811657 1.2313782 3.7990456 2.406167 -1.1195637 0.33602032 2.2410288 4.124768 2.698255 6.212224 -1.1678001 0.1742264 -1.0132087 1.567615 1.3231916 3.6775 2.7735848 0.36079213 -4.312861 -0.5605554 2.1526453 3.4563272 0.4246756 -4.149523 0.6381271 0.2945008 0.3680769 0.9419638 -1.2718736 0.39550394 2.0488791 -5.081661 1.3886129 -1.3048966 -4.720685 -1.0189884 4.9814806 -2.0066006 -1.8733253 3.1466186 -3.281792 3.630959 -8.697519 0.60989624 -2.360075 1.8344157 -3.1117334 3.1530647 -0.09969684 0.7177682 -3.3417432 -1.8648038 -0.33755258 0.4169558 5.622262 0.69059837 -2.6037827 0.63573086 -0.40615556 -1.8863286 0.6496885 -0.8883103 2.2097633 0.67736316 1.416336 -1.2520134 -2.501938 2.8798256 4.1833053 -0.56869304 -1.2344382 1.2658547 0.87563694 -1.8576908 3.6565976 -4.2732162 -3.7849894 -2.6218119 0.32197323 -4.1487346 -0.24530728 -1.6317916 2.13934 -0.03024757 1.6479632 -3.505824 3.7309573 -2.1359818 -3.140363 -0.88332844 1.8726525 1.9431572 1.3391312 5.8838077 -2.3647304 -2.691528 2.1149032 -2.268389 -3.4017859 -0.34255016 -0.417946 -2.2929466 4.4940505 0.34059876 0.4837812 -0.010088308 4.0764832 2.8376007 4.620858 0.2853498 3.3771791 -0.18745239 1.3764092 -4.5052137 2.7883477 -0.5057112 3.7920477 3.4291177	10-hydroxycapric acid is a 10-carbon, omega-hydroxy fatty acid, shown to be the preferred hydroxylation product (together with the 9-OH isomer) of capric acid in biosystems, and used as a standard in lipid assays; reported to have cytotoxic effects. It is an omega-hydroxy fatty acid and a medium-chain fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 10-hydroxycaprate.
71768146	4.0898657 11.936196 5.3236456 -14.3169 4.3394732 -21.552814 -6.0190363 10.852333 -5.840185 8.59821 13.639052 -18.332724 -2.6582894 -1.3979821 1.2341757 -10.05422 -2.4628465 6.3649106 -30.286322 5.5156655 -16.41356 -14.36533 -4.264981 -27.289806 -10.535536 14.570446 3.578147 18.21849 -12.974336 -11.212076 2.481578 -10.597747 -1.9924929 16.10602 20.260403 12.678822 -11.870916 29.274744 -5.7789316 12.623427 -8.416087 -16.377325 -1.2257644 -0.90829766 -20.157759 -0.45979416 -3.285278 7.6811075 -3.64366 22.748812 16.947826 7.783951 16.602985 11.64235 14.5244665 -11.468527 0.7584816 3.5039308 -0.99485743 -8.153282 -1.5329136 -23.950752 3.3407445 24.419405 7.1667256 1.3745294 1.98228 -1.2219217 5.181852 -7.6459713 0.76092005 -2.3732283 -11.34839 12.280415 -5.48023 -1.4689367 -11.111657 16.673948 3.7437847 6.715444 -16.653988 -6.898019 -0.11958596 14.99722 6.1164317 -3.3368046 8.42508 8.255064 27.29018 -11.4051 5.173793 10.244684 7.521841 -1.6725924 1.2252159 -2.6848626 7.8207335 0.28481343 7.5348277 14.973023 12.35715 9.896788 -16.0118 -1.8579689 -9.987064 10.3332405 0.27601016 4.3283734 7.9844856 18.075401 -16.592636 10.983376 -12.572112 -4.920176 10.151572 -5.433751 -6.7580786 10.7102 16.01293 24.044058 28.102184 9.053713 -19.434286 -4.3463564 12.275421 -36.031345 21.23991 23.588577 -3.654607 14.7342005 22.287277 -11.426941 -11.391298 15.001221 21.4612 -4.289059 12.581412 1.5191828 30.302074 3.5688417 -17.245083 1.7311879 3.8259082 10.792534 32.449604 -30.707561 -13.031575 27.102324 -20.119213 1.9642835 11.005032 -0.67718685 -13.990565 5.774627 -9.404622 9.821828 17.476915 22.672735 34.234566 -2.1676168 -24.985073 5.7546573 -14.32901 -12.935237 17.726349 1.3132492 23.983805 17.780533 -13.502062 12.986318 11.298084 24.097624 1.0421624 -1.210357 -6.8958817 -0.47999835 33.69264 18.321098 -24.941174 -27.985142 -2.4226897 7.370671 -14.850986 3.726481 14.917867 8.685051 -1.8346416 -2.7176597 13.759269 17.652029 8.672439 27.56148 -3.662569 1.229049 -0.6278683 5.0469913 4.209317 12.908548 10.059571 2.536164 -11.842823 -5.1872063 10.90015 12.885584 7.500933 -13.836055 -0.5194035 1.0724447 2.5136008 6.1421266 -7.115755 -3.4696434 5.3742785 -18.34452 -2.1691067 2.8949285 -13.461726 -4.3943653 16.389572 -10.922504 -8.683314 10.388188 -9.735539 12.6814375 -34.357178 -1.397942 -14.120169 2.754604 -9.770945 18.3768 0.07934424 6.940038 -8.064695 -6.404375 2.1145775 -1.0679437 25.84885 0.5474355 -16.284578 -1.952096 -2.3438692 -8.292623 6.809387 -6.6071916 11.644897 9.627497 5.6563683 -9.804103 -9.487609 14.341681 11.863316 1.6758221 -3.081504 8.389193 3.6914754 -3.4350903 11.928619 -20.33994 -14.82688 -5.5633445 1.849549 -13.380563 0.20086524 -8.45737 11.058663 -3.60377 5.751427 -7.264102 18.8636 -6.0605884 -8.212118 -8.20665 0.16614777 7.0122967 11.5374565 26.450651 -6.7562194 -10.139492 18.684511 -5.880203 -10.406348 -3.092371 -6.543066 -0.051411808 25.558779 3.0141103 1.1893473 -3.012688 19.370762 13.242486 19.547945 1.6725583 21.149654 -3.545612 8.010285 -19.362627 7.345317 -2.1278155 13.297016 10.521345	1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine(1-) is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxybehenoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine.
146026559	3.3482642 6.424728 -6.1843114 -1.6944425 -6.1194277 -2.4085221 -2.1070757 0.020787627 -4.9488287 5.631167 4.038304 -2.9862084 2.9697423 6.5500393 2.7440183 -3.31087 6.872884 1.8608382 -8.041453 6.35773 -2.8221064 -5.526331 -1.9328321 -3.9544864 -6.478404 1.1251309 -1.5625876 4.3899403 -0.92705834 -6.6064053 -0.7862888 3.0010262 3.1737223 11.281727 6.5760565 1.6758128 -0.39819753 0.38363445 -1.535272 -0.9778506 -4.5537324 3.1270547 5.2927084 -2.3645575 -3.6759505 0.32353055 8.309797 -4.417195 -3.626 0.10554234 5.3930893 -1.2648066 4.8720107 2.7754025 -0.121175855 8.991812 0.48338118 -0.2978574 -3.0651731 -2.1248536 4.714261 -5.2836986 -0.0063684843 10.857358 -6.6058807 -0.85401344 2.231464 4.8874626 -3.9426348 -0.7706666 -2.2520952 8.637456 -10.714021 -5.4395595 0.33635262 -4.866261 -8.456413 6.591427 8.196523 7.71106 0.6536691 -4.0279446 1.6475185 8.335998 1.5560117 -1.449774 3.9308257 -1.0847881 11.302419 -4.336116 -4.415497 -7.7663765 -3.0314784 3.2817063 -2.7659857 8.266913 1.6152867 -1.1977874 -4.5886254 -0.22376037 5.9277596 -13.615094 -5.1690826 -4.6721687 8.449767 0.055535078 -3.640348 -1.9051594 -2.1069038 8.025268 -3.1017272 -1.9614911 -7.4678664 -6.130508 5.585538 -3.6084542 2.944324 -0.75234973 1.0056978 8.503655 1.8772204 -3.3872182 -5.3274736 0.004227817 8.594784 -11.317061 10.973982 5.2680883 -0.5926956 7.418481 3.0643835 -1.8193021 -12.367054 2.4434278 12.731187 0.862554 0.59303236 -2.2304976 6.676736 5.851605 -6.9551363 1.582986 0.49935296 4.8552337 10.357995 -8.448535 -8.244784 8.017946 -8.374855 3.793198 3.4811177 -4.022255 -10.691413 3.7752538 -2.6464126 -3.1948273 6.2730403 4.173904 3.0373716 -12.352215 -0.33157966 -0.19736357 -9.706987 0.9235248 -1.9422486 -3.5973752 16.423515 6.990125 -0.12411223 -3.7103639 -2.2857244 1.9894898 7.2513638 -0.06940779 2.5327468 -4.0865326 7.1912117 7.3549705 -5.1355915 3.3049958 4.206632 -3.4326394 -7.4895597 -2.699861 5.020457 -1.577125 -6.9597735 5.446271 0.14319268 -0.99696213 14.835347 3.705266 3.1335688 -5.287014 0.040305167 0.13060115 6.9380693 -1.1848236 1.4592854 -1.0453584 4.693067 -5.9681215 5.328678 5.2550035 -0.96381456 1.5317212 1.0821426 -4.6591673 3.3712378 3.3672476 6.1546516 8.887869 4.4045362 3.4051633 11.387821 6.2156534 -3.1599371 2.0564823 0.22740567 2.0332403 9.087886 -11.300693 -2.3052711 -3.019188 -11.913504 -4.5162783 3.5592325 -2.5169268 0.20936756 -1.2630633 3.7040558 7.827249 3.2807972 -3.76305 2.070114 2.248845 -2.1831756 2.6260257 0.107929625 -5.376151 3.8537517 -6.827839 -5.6874943 1.2398108 -3.1963115 -3.8454766 3.4111395 0.71952987 -5.2359605 -0.07129598 6.0327425 8.589983 1.8053433 3.5181637 -1.9346563 5.173492 7.050015 -5.5711703 1.7917147 -7.947298 -4.889174 -3.009533 -10.27508 2.2093782 -5.6519194 -4.496451 2.777845 2.1265464 7.7333326 3.4786177 -2.1941273 2.9072046 1.7688707 9.586204 9.4200735 -6.559131 0.8314307 4.979786 -4.9682207 -5.0566807 -6.6271477 -5.5086093 -4.2910256 5.7123966 4.8640375 -5.7756543 -1.8422866 2.3844607 5.9445086 0.9143933 7.8507633 -5.526164 10.391728 -2.072992 -0.21989778 -12.706152 1.7877575 3.5633314 5.474841 2.0493886	Ferric yersiniabactin is an iron coordination entity consisting of iron(III) coordinated as a 1:1 complex by three nitrogen electron pairs and three negatively charged oxygen atoms of yersiniabactin with a distorted octahedral coordination. It has a role as a bacterial metabolite and a virulence factor. It contains an iron(3+) and a yersiniabactin(1-).
51351721	3.6789074 5.3864303 0.81159526 -3.0107064 -1.7939253 -6.305961 0.2051933 5.1324744 1.8018728 5.768911 7.4537253 -2.8913236 0.3833964 1.853553 1.954702 -5.096655 1.5040121 -0.54226243 -8.155234 0.26041678 -3.744705 -6.519007 -6.5013194 -4.1581364 -6.285032 0.057156473 0.94459915 8.996756 -4.0727105 -4.869667 -2.7198157 -1.2090942 0.42128843 2.563995 7.231914 3.9687343 1.2009171 5.1778812 -0.8191071 -0.030532978 -0.92554 2.0161068 -1.2097335 -6.579997 -5.177083 2.8377256 2.8412347 -0.7554826 -1.2950077 0.19745204 9.3854265 -3.9020033 5.874598 5.247777 7.118915 -2.8945968 -1.3881059 -3.2107246 -5.251562 -5.2841797 4.077917 -4.0240245 2.629797 6.754083 -1.5320954 2.9249763 3.1597826 -2.3482726 5.0930023 -0.8250463 2.647941 4.6024694 -9.929516 1.8725812 -1.3469765 0.54090285 -8.279055 1.9882084 2.1332436 -1.2996457 -2.9105012 -3.2441354 -2.734043 0.12260737 0.18913203 -0.9531469 5.8854084 1.3286768 5.5023746 -0.6187601 -2.1008942 1.5841767 4.4220595 0.27707362 -3.93364 1.5927657 8.692303 -1.3089863 4.88135 -0.8853268 6.118165 1.5598481 -4.774396 -2.9032555 -5.9625707 -0.24139376 -0.43274978 -3.4036825 4.8648853 6.4258347 -5.4034963 -1.2748642 -5.9341516 -0.7596503 3.9254165 0.33087927 -1.181609 -0.50746906 4.020723 5.14436 7.269825 0.4198496 -3.8201616 2.4060946 2.1575365 -10.067079 8.54721 7.719832 0.5194019 7.7909966 4.4906635 1.1132736 -8.054967 5.8333025 7.141137 0.13286562 4.7855883 2.5626254 12.868949 5.9995294 -2.0216725 -0.9577746 -3.581068 5.494808 7.200872 -13.689644 0.23606549 7.8830457 -7.3869066 1.8953253 0.055905133 2.0510201 -10.920028 0.18764757 3.3921905 1.2598243 5.0036874 9.312132 9.113863 -3.013535 -7.5784345 3.5983272 -5.486454 -5.574423 1.8922243 -3.4226215 4.431211 4.802387 -9.636124 1.7281609 5.495533 9.498939 1.6774774 0.36514696 -4.079012 -4.1388073 10.721862 7.389376 2.8096843 -3.7644134 -1.3973739 1.714295 -5.3323708 -1.2413789 1.7280018 0.6945502 -1.523636 0.44979656 0.80893606 0.37634853 2.188575 9.390044 2.8525398 -1.600644 -1.966738 0.109527744 5.3508234 -0.6858281 -3.0394926 1.4326184 -5.987987 -1.4856267 4.2131996 6.7272887 1.9002423 1.3366629 1.0395052 0.25428402 4.805671 5.1867185 -2.8482723 -0.48605943 -0.9696511 -3.612526 -0.5767592 -0.44182682 0.8127811 1.5805849 8.094232 1.6409007 -2.4565148 3.044678 -4.347753 2.844924 -5.1518703 -0.23341444 -0.9139968 1.2072783 -1.8644792 1.0237837 -0.27283257 4.28201 -2.2433424 -3.6066828 1.5507329 -0.6943184 4.172962 -5.23631 -3.5239246 -4.415699 2.5443847 3.7002497 1.3897989 -4.1317997 3.1602967 0.9373596 -0.24042292 1.2865244 0.46409237 1.919215 2.0292976 0.1545108 1.7561414 -0.15765806 0.55488056 0.46004888 0.2394846 -4.072956 -1.2016461 -1.1747248 -0.21668708 -3.817017 -0.6394938 -1.8735789 2.716653 1.5098222 0.12117419 1.3513024 2.4410474 -3.5776203 -2.1300452 1.0864822 5.6714897 -0.6140876 4.68005 4.320024 -0.258829 -4.5045743 1.9796145 2.5488052 -1.6778698 0.9633403 -6.5391316 -2.0678804 3.811453 -4.061467 1.1403646 -2.7444475 3.763452 1.8650016 7.6360292 2.2286823 3.2374783 -2.202725 0.7189991 -5.0169015 -2.8252661 4.471526 3.6623335 4.4338984	(E)-2-methylgeranyl diphosphate(3-) is an organophosphate oxoanion resulting from deprotonation of the three diphosphate OH groups of (E)-2-methylgeranyl diphosphate. It is a conjugate base of an (E)-2-methylgeranyl diphosphate.
11954059	2.1510391 9.733056 0.5355783 -6.187586 -2.790188 -7.6727037 -5.9748845 3.2709153 -8.175238 5.3497114 9.033544 -8.349646 2.1085749 2.796688 1.5963924 -2.8627853 2.9740536 3.5490398 -13.747949 3.6601846 -4.799441 -4.7820625 -0.5798925 -10.325844 -5.78165 6.49254 3.6700194 10.749695 -6.1030126 -7.2411985 0.26644194 -5.573542 -3.0051513 6.5460687 11.378513 7.8996024 -1.2126728 8.567238 -3.2350948 6.017899 -0.4564339 -6.8868856 -1.2321879 -1.1727358 -9.788963 2.2862349 -0.85117316 2.9500039 -2.892315 6.1150904 7.6470213 5.014521 6.4241366 6.0594625 3.4343536 -4.170818 0.53739655 2.1147513 0.38110852 -5.5183163 0.038079143 -11.246822 2.1398468 11.419649 1.9709502 0.28536266 3.2749517 -0.5427133 2.6734488 -6.3841467 4.405977 1.5643224 -5.8436084 2.3905914 -2.4564216 3.0786822 -4.583517 7.028918 3.4514663 2.7397559 -5.6262074 -1.039182 3.1002014 8.811781 2.3278487 -3.811269 0.10309157 1.0377249 11.203428 -5.9694004 2.013121 1.0358341 6.006835 -1.7495363 0.2786069 2.706234 -1.0000193 0.6478369 -0.18378034 3.2820659 5.4487867 1.1206176 -6.478984 -4.1455398 -4.672908 3.658964 -3.5177038 4.161662 2.8722951 6.558458 -5.8798666 -0.7956251 -10.813315 -4.400911 -0.057393506 0.007578863 -7.097128 7.0021176 6.012963 9.912936 10.982686 2.8422318 -1.295231 1.7013171 6.655925 -14.133571 8.848213 13.136683 -5.9874406 6.7203317 10.095559 -4.01479 -4.704137 1.6175961 8.383609 -5.7260184 1.5645759 0.5041809 13.612019 1.335789 -3.3294826 0.5755614 2.6029387 6.6284328 9.378469 -15.033522 -3.6179848 7.6528683 -6.82821 0.21576075 -0.45107555 -2.6747165 -11.5436735 3.9274135 -1.5762341 1.1568154 2.2273033 9.871782 13.288929 -2.7437456 -9.959139 5.663403 -0.8177135 -6.3524923 7.245979 1.1109761 5.845173 6.5544634 -2.7589014 5.901076 -0.3094912 10.429405 -0.57934034 0.7364003 -3.0077171 2.1228266 13.359003 6.0430827 -7.399973 -9.363234 0.11429232 1.0079503 -8.544097 1.5459816 7.86986 3.5957928 -3.7436123 -2.0633683 6.012726 7.8928456 3.6568716 11.277639 0.21719646 -3.6000314 3.0932314 5.200135 5.4832087 4.064133 4.787887 0.42524415 -0.43589947 2.169604 2.589223 0.5772127 4.60365 -4.2391787 -0.074964926 -4.240115 4.4777765 -1.5426648 0.11597673 1.6500429 5.6256647 -7.48496 2.508578 -1.1783563 -1.600266 -5.002808 7.0924134 -4.683931 -3.2372038 6.803693 -3.5149438 5.199749 -15.36003 3.4013517 -7.8951263 1.569422 -5.488129 7.461903 3.2782228 1.6758369 -1.3572462 -4.4007015 4.595963 -3.3524268 8.447153 -2.1794977 -8.341949 -6.1435 -2.7714133 -2.1461768 2.5399616 -3.8835795 4.683943 4.017818 -3.6729703 -2.0144095 -5.196905 8.83479 8.77881 1.9702098 -0.77440625 5.2316813 2.7298405 -5.698389 9.353371 -2.3161056 -7.880095 -3.0784698 5.1415024 -5.039329 -3.4075384 -4.1164703 2.8886185 3.661228 7.554016 -3.606238 8.125226 -4.210994 -2.447112 -2.3230135 -1.9685872 1.4465522 2.5475142 12.272357 -1.7096114 0.100221 6.3881016 -3.6441712 -6.6751757 5.2796535 -1.1725748 2.905814 9.400748 5.125688 -1.3186749 -2.2507308 8.492186 6.4097958 5.801655 1.0743164 7.3189716 -4.7787933 1.2026567 -4.590995 1.0347396 1.1639168 2.7006671 2.2556667	11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoic acid is a trihydroxyicosatrienoic acid that is (5Z,8Z,12E)-icosatrienoic acid in which the three hydroxy groups are located at positions 11, 14 and 15. It has a role as a mouse metabolite. It is a trihydroxyicosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoate(1-).
70678608	5.177722 15.655611 5.968274 -15.942133 4.9671655 -23.411194 -3.5900211 12.941489 -5.3183813 7.9355483 12.195287 -22.481441 -4.018684 -1.5651839 -2.3375745 -8.017669 -3.2176652 6.2384596 -31.532541 4.9867716 -19.156103 -17.749401 -4.960762 -29.683407 -11.98037 19.585121 3.9401681 18.354446 -11.30511 -14.675668 3.4054146 -10.788857 -1.1342411 17.452799 22.999619 13.000854 -12.165586 32.363644 -6.5728745 16.6045 -12.816223 -18.344065 -4.0620947 -5.460887 -23.275085 0.72013414 -5.145141 10.461781 -3.2520955 23.101292 20.76824 7.443394 16.475763 11.286605 20.08353 -14.816009 3.9524324 3.280504 -2.1885786 -7.9851427 -0.9110667 -27.935488 7.620475 28.690506 9.316058 1.7581568 1.7386676 -1.089503 3.156868 -7.394458 -0.31487885 -0.2174387 -15.1736145 14.851336 -5.0298185 -0.2743628 -10.434504 15.463772 2.764098 4.9125695 -19.242678 -9.999824 -0.84071577 14.912468 6.4269543 -4.092674 15.731972 9.633684 29.668987 -11.518956 4.7636313 9.789806 10.058565 -1.9998759 1.7217162 -0.48968187 8.402737 1.234119 10.42638 15.759833 17.538488 12.398557 -17.496637 -3.867662 -11.541459 8.297579 1.299211 8.489724 8.406249 20.670181 -15.754874 10.964249 -14.433799 -2.99335 12.190427 -7.337226 -5.6508675 10.631811 19.170153 23.304348 28.809353 10.11562 -25.694975 -2.3733497 9.971386 -36.831497 22.480652 28.894848 -4.1799297 16.614048 24.614206 -9.224316 -14.597465 15.664272 26.013266 -5.034567 12.352143 2.2399576 35.58941 2.2786348 -16.850878 1.2995299 3.3158412 12.511265 34.52705 -33.873943 -12.526797 29.54568 -22.427523 3.81474 13.116905 2.1084876 -20.20701 7.9620376 -9.852506 10.4610815 22.7466 26.489851 37.545925 -3.774895 -26.743103 5.8447227 -17.348001 -16.17099 18.39428 1.3000121 27.576088 19.16922 -14.8585615 14.474509 11.931034 27.240456 1.0186307 -1.3828208 -7.0875373 -1.5396699 35.601807 18.902863 -26.812437 -30.462582 -3.0923405 3.4332316 -15.6470175 3.9551265 15.665333 6.9104056 0.34725836 -3.297337 14.417875 18.865559 8.728678 30.061708 -4.924402 -0.68258655 -1.441062 7.0827436 2.2575734 14.961591 8.483082 1.9661558 -14.044264 -2.6959786 11.0175295 12.91117 8.4723425 -14.649909 0.13001323 2.5397325 3.8751304 6.9940605 -3.9357865 -3.8424253 6.216044 -16.706688 -4.4169674 3.6350799 -17.416374 -0.59590745 22.39042 -11.695622 -8.918381 8.650816 -9.107176 13.5464945 -37.905632 -2.8126435 -15.185508 1.2817513 -12.559577 18.666449 -0.12999947 6.248041 -11.791153 -6.474719 1.9317181 -1.6044259 28.218868 0.71190137 -13.609548 0.40392447 -3.0634987 -7.7571955 6.730815 -7.016305 16.17419 8.87338 3.5448234 -9.485105 -8.62173 13.902717 13.934679 0.11018163 -4.2157207 11.027158 5.465216 -0.97845924 10.978575 -23.064419 -16.157085 -3.5901175 1.2475362 -13.0642185 0.25651416 -9.46742 13.9296875 -1.2761085 5.6534023 -11.141223 21.312248 -9.072997 -9.025309 -7.0247507 0.73610616 2.0837896 12.396585 29.925447 -9.914838 -15.1976795 18.109123 -4.665982 -6.853263 -6.236795 -7.185548 -3.981896 25.734547 3.4655223 -0.107689634 -3.5983543 17.478968 12.462612 18.744305 1.9994426 22.129654 -4.8589897 7.310787 -23.401026 7.601671 -1.6658077 14.5307455 12.982326	Ins-1-P-Cer(t18:0/2-OH-26:0)(1-) is an inositol phosphophytoceramide(1-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-26:0).
67204829	7.6132107 7.1362596 -0.5518926 -3.5515156 -3.3658888 -2.3265882 -7.868511 0.5494828 -3.888781 6.781226 5.153977 -2.0325737 0.47874993 6.748391 0.25053805 1.7712286 8.693281 0.35920954 -3.1636555 5.760646 -4.208848 0.6669621 -4.716695 -5.340134 -4.915791 -1.0731596 -0.5458114 12.999464 -2.5486763 -2.651075 0.23860092 1.4001746 -0.923828 3.8831027 5.0576754 -1.3936461 2.961647 3.565533 -1.1788014 -0.3265422 -6.3994803 3.5082242 8.710308 0.6934101 -2.1321046 -4.51603 7.1092267 -5.3775063 -2.3875284 0.5344894 6.3868327 -1.7880087 3.54851 -2.135662 0.5156572 3.261101 -0.6658521 2.541116 -4.0878735 0.44167894 4.1481786 -4.8213058 -1.8921362 9.52234 0.44173372 3.2618709 -2.2828236 -1.8988171 1.9687486 0.71136004 -3.4998667 4.118384 -2.253179 1.1240995 1.5460421 -2.3178601 -4.31199 8.740719 4.933974 3.9538126 -1.318932 -1.1477716 1.3209478 4.620455 -0.20625383 -5.8680654 3.9735236 -3.191377 13.905669 -3.1492882 -0.07832506 -6.1371975 -2.7348402 4.5417705 -3.2762578 3.8385968 -0.71800923 -0.81098074 -3.2315345 0.78365403 0.5388915 -5.442508 -5.9806256 -0.33762246 0.6438927 3.404218 -5.8124976 -6.4492126 -1.2166595 6.917843 -4.070355 -0.43117428 0.5864966 -0.82696605 5.12068 -3.6323128 -0.69034195 1.9206263 3.3201172 3.8310778 -0.19481198 -0.03370684 -2.686517 -2.8471754 6.8770447 -9.549512 7.8733826 3.593343 0.7156741 7.007793 3.5226622 -0.61902434 -9.7882395 5.1762247 5.6094584 3.4732056 2.82161 0.1401493 1.2540085 3.1472247 -4.542441 1.5680685 1.3290589 2.5997355 5.0537705 -5.867218 -3.2279997 6.691327 -4.6163793 3.696187 1.9111841 -4.880236 -5.377234 1.3441674 1.146065 -0.14507377 -0.053269744 2.7621558 5.08478 -3.7147806 -4.6070795 0.2001902 -8.663516 -3.4644454 -6.6361213 -2.4926627 11.09913 4.9821496 -3.0749173 -2.6721394 -0.08597846 0.7670701 4.646011 3.0525758 0.76301754 -2.2227373 0.6873128 5.543823 -6.3912845 1.7581596 3.9651742 3.7135258 -4.740749 -1.2310473 3.2616606 0.1315709 -2.983017 1.3524033 -2.2773688 2.582488 8.425256 3.091646 4.321774 -3.8160727 -1.8824588 -0.23734255 3.6175342 -0.39647388 0.4560734 4.4390993 3.060389 -5.760986 5.28774 6.039738 3.7270746 3.9764247 1.7912166 0.5963592 2.9080687 8.656981 0.2679786 -0.37215707 -2.1145031 0.40749222 1.8800408 3.848377 -2.1423135 -3.377115 0.7130386 0.89296657 6.3090224 -6.2216234 -4.3596063 -3.4656198 -4.032307 -5.5325394 1.2032944 -0.6511254 1.3474774 2.318293 2.7124038 4.4748874 5.538065 -0.523573 0.5608342 5.2537975 0.5278988 2.1656644 -0.9698076 -2.3936162 -2.3160274 -5.237821 -3.5709374 0.58956385 -5.5074735 -0.4423369 3.295086 2.639541 -5.2182984 -1.5327352 1.452101 7.7125015 4.777766 -2.0304267 -3.1578634 5.110069 4.5707254 -6.119461 0.27076486 -2.4565253 -5.0625496 3.8854907 -4.181155 -1.9731599 -5.5487337 -4.0546293 -3.797541 -1.9463733 4.5932097 4.9674416 -0.050083596 -3.2598283 1.8150393 8.180638 9.311421 -7.7543564 -3.749082 -2.1412926 -4.655074 -5.367599 -10.082639 -7.506341 -8.191395 1.936856 0.21814376 -5.4287486 0.9823897 -6.4068294 3.3429868 0.9218873 3.0869875 0.6632233 9.238509 -1.2324661 1.6856432 -10.091603 -0.2598725 0.366453 0.018179746 5.1405616	(2R,3S)-glycopyrronium bromide is a glycopyrronium bromide that has (2R,3S)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is an enantiomer of a (2S,3R)-glycopyrronium bromide.
121225503	-1.0650737 7.368625 -4.080765 -1.2096823 -5.4613614 -8.32026 -6.0099382 1.1494735 2.6367064 5.5864897 1.6927589 -4.6660285 0.026277259 9.057531 1.0999552 -0.5384867 6.5951495 -0.7920117 -13.405331 5.0881343 -2.6111374 -9.579242 -5.7760973 -4.977312 -5.826953 0.8308345 2.0054295 10.371856 -1.1724758 -5.417288 0.489951 -2.6998498 1.7710929 6.598338 6.889922 2.9237003 -0.4255997 3.6381037 -1.8737372 1.4223816 -4.5767198 4.092129 3.5195258 -3.2328196 -2.166108 -6.0048184 2.138045 -1.0589185 -0.89455485 6.5567164 8.455363 -2.2902007 3.832952 2.3301804 3.550955 1.927459 -0.96608233 -0.5431448 -1.1339337 -0.090748146 0.36818218 -3.583488 -4.118178 5.686517 -3.280853 1.5197843 4.209355 6.9656773 1.9531224 -0.58314085 1.779064 3.9450538 -6.331042 0.51968086 0.6459 -4.28697 -8.191687 9.10944 4.322102 6.0759487 -3.8715084 -4.0191813 2.0652368 3.7262738 2.232695 -4.0776706 2.6507049 -1.1428103 9.542007 -4.894932 -1.7159765 0.1870114 0.73730385 2.6382945 -4.750895 1.6219404 4.3304214 0.19269052 -1.214913 -3.1684227 3.0779276 -6.5419183 -9.646018 -2.2796323 4.8882694 1.1477401 -0.7208644 -3.2725928 -2.531674 2.8355975 -2.8231497 -0.44074354 -2.802658 -3.9875684 6.3117137 -4.723872 -0.8335233 1.7878097 5.3447213 4.3186364 2.0937448 0.07244092 -4.7707987 -5.01692 4.256484 -9.132434 10.823504 3.9294686 -3.8373604 6.275593 5.419843 2.7267222 -8.418999 4.2240243 13.244582 4.02862 3.0921836 2.2085295 9.0264 9.765428 -2.6750393 -0.20789647 -3.55353 4.1081886 7.3277254 -6.8465157 -4.2324896 5.1680493 -5.8556705 0.17126057 3.3923671 -1.6032326 -11.903657 2.1716053 1.0725732 -1.1603506 11.5726 4.250454 4.730208 -6.7843313 -9.280266 4.053617 -3.4704378 -3.3425338 -0.902376 -3.7787828 13.469694 5.4817047 -8.091304 -2.7197273 0.9570483 4.2199807 5.8864865 1.3647739 -2.9286382 -3.2157516 5.1252775 7.388443 -1.2647781 3.015551 -0.52049106 0.21228364 -10.378662 -2.2240849 0.63279474 -2.8596246 -3.3892257 2.7285733 2.307234 -0.095130354 4.023415 4.937065 4.5682077 -0.08692173 -1.261329 1.1405557 5.880468 -0.8457766 1.6476539 2.3817403 -2.6004033 -5.3716197 1.7753893 8.751619 0.7393527 1.560458 2.3005967 -2.7771726 4.2454762 3.8729656 2.8781953 2.2692637 2.1592884 -3.0113897 1.20463 2.8349504 -1.4971831 -0.52286065 2.3427336 -1.2704705 0.8674108 -4.5763855 -3.7509031 5.634502 -6.449098 -4.155296 0.615082 0.85443765 -0.793108 -2.3713906 4.1715426 3.9339623 2.532632 -2.3879237 -0.16391346 0.85142976 3.0867057 -1.7149894 -2.860483 -4.4302893 -4.0858355 -3.3900397 -6.3604193 0.8796805 2.0093753 -4.499426 2.121461 0.5572447 -2.2331915 -4.9891806 6.373298 3.2712996 -4.0664797 2.80278 -0.0071504116 1.9703273 4.8683424 -5.32976 -0.48530614 0.99558544 -3.8939037 -4.617319 -2.6752934 -0.74001 -4.8113594 0.07139452 2.793742 0.19106995 1.5145658 0.96749175 -0.25017598 -0.5590292 1.2632368 5.627389 5.862935 0.28452677 -0.21584938 -0.4765703 0.3321587 -0.9799735 -9.7262945 -1.6471933 -0.4971533 2.6372776 3.7604825 -5.043669 -3.5815213 -0.60366964 6.414561 1.945905 0.9037649 -1.4179608 9.950655 0.038304538 0.12890466 -9.254614 5.2703056 -3.0502264 0.50364614 6.9553127	11beta,13-dihydrolactucin 15-oxalate is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydrolactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a secondary alcohol, a sesquiterpene lactone and an oxo monocarboxylic acid. It derives from a lactucin and an oxalic acid.
54714009	3.863534 10.371484 -7.214348 -3.531607 -7.453452 -13.090375 -10.612609 2.4526863 4.8427567 11.388969 6.5654483 -9.169991 -0.81871593 18.795853 8.984287 -0.746196 16.453995 -2.8313193 -26.256887 15.051065 -11.100274 -23.732338 -13.862005 -5.5226803 -8.272869 1.6757109 -0.27237606 19.809635 -1.7569299 -14.300004 2.106904 -7.2670374 2.395862 16.474188 18.267176 4.2924113 -1.6213344 12.928417 -3.7306304 0.18463786 -10.487565 6.3394904 15.191266 -8.5391655 -1.4720441 -8.19389 6.124821 -4.6190886 -2.9079125 15.068028 17.297394 -8.868279 15.062463 4.8176146 7.3696904 7.8229365 -7.6097207 3.2817848 -8.061336 -1.550001 9.003362 -9.650509 -5.524915 19.172852 -7.97364 -0.85902977 5.540373 12.915566 -1.1676645 -1.8114963 -2.1088243 5.8555264 -15.556092 -3.5433543 2.4673772 -8.566183 -11.477449 17.0763 12.100971 16.656878 -7.710444 -5.336845 2.6582358 13.779605 4.727558 -11.775707 7.3197136 -8.020646 21.322197 -9.096426 1.0269017 0.8142437 -1.8757964 3.7944844 -6.884135 8.675022 1.3833241 1.8488053 -9.164946 -5.9940066 5.667345 -15.102534 -21.162008 -1.2286868 16.455769 4.525459 -1.886434 -12.38501 -8.135859 10.551793 -9.593969 -0.6887754 -0.72082865 -3.4509776 17.622513 -8.58618 4.2765326 2.8206968 12.401525 12.98015 6.673938 -1.0638053 -11.957105 -3.284519 17.431675 -23.631067 24.404297 6.689664 -7.369255 13.888974 12.302219 4.2316947 -25.575317 14.4688225 27.11121 8.432091 7.1137085 0.26806912 16.1944 22.03003 -4.800507 -2.7412565 -4.347077 5.8802643 15.666453 -11.96975 -10.641839 14.725285 -15.203944 1.2387084 4.1044846 -1.857575 -24.232645 4.1886883 1.5538731 -3.8001432 19.870874 8.502604 8.659158 -11.693518 -14.163063 1.9753288 -14.001764 -3.2072918 1.0617592 -9.109321 26.784061 12.334003 -19.479118 -7.8003936 0.4576214 11.271317 10.385591 -1.0733268 -2.4261322 -4.437458 6.1324973 12.775987 -2.5435803 4.5227237 -0.92841864 4.2371917 -14.10699 -4.044687 7.966965 -7.821495 -15.527907 6.376863 2.5585787 3.3615193 15.105367 8.542507 1.6632278 -0.024912376 -1.3418753 -0.34767014 11.480504 -3.6107788 3.116009 5.4816217 4.925947 -13.607649 8.027722 17.515244 3.8610158 5.5157576 6.3814425 -7.0849285 7.0548673 11.2071905 0.5073859 7.173944 0.28925347 -6.811741 6.9132905 5.021262 -4.3193026 -2.0752072 -2.3798847 -5.2782907 6.666089 -12.4629345 -7.025423 3.5793614 -11.078658 -11.675861 -3.7406793 -4.706404 4.419286 0.3357601 5.8501353 8.624213 9.7114315 -7.155817 0.81521195 4.1420183 6.3080916 -0.5361098 -8.142902 -11.293108 -5.5218964 -9.28986 -9.946293 3.631155 -3.8383806 -8.397076 6.0476046 1.2158679 -10.683798 -11.333412 9.55944 8.521577 -1.4235896 6.3409977 1.8582177 7.8904953 12.00823 -13.632753 1.9148985 -4.4131517 -10.974687 -3.8150055 -13.324978 -2.483896 -11.586658 -6.271279 5.390636 -0.0055178255 10.330359 2.3781774 4.591283 -4.6052547 -2.217402 13.697664 15.659107 -7.9551873 2.4427402 6.657248 -0.50897735 -4.763356 -17.384203 -7.951339 -2.9299102 12.1324415 7.9341426 -13.714854 -10.443147 -0.4393041 12.695329 2.7934232 4.027317 -4.9737678 24.374876 -3.7179532 -0.47437412 -21.799458 7.5141034 -5.5162134 1.7706735 12.52364	Decatromicin A is a carbohydrate-containing antibiotic isolated from Actinomadura sp. MK73-NF4. It specifically inhibits the growth of gram-positive bacteria including multi-drug resistant strains such as Staphylococcus aureus MS9610 and menthicilin-resistant S.aureus (MRSA). It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is an amide, an organochlorine compound, a monocarboxylic acid, a gamma-lactone, a macrocycle, a member of pyrroles, a trideoxyhexose derivative, a carbohydrate-containing antibiotic, an oxaspiro compound and a cyclic ketone.
135398739	0.8265617 6.1068497 -0.7692362 -1.4610286 2.311782 -6.9221063 -4.966901 4.7998986 3.7940693 2.365063 3.3237805 -7.1261015 -1.814563 8.553151 2.2110858 -0.44802278 2.4982736 0.33257622 -11.37098 4.48354 -5.690093 -3.4529414 -8.192853 -2.9691002 -4.529149 -0.028695121 -2.1591828 5.769439 -0.1491228 -4.7126193 2.4264457 0.89280534 2.0859163 1.7322719 6.8034697 0.15803683 1.0923357 3.403069 0.9185185 -2.3022332 -2.8213181 0.10557166 0.7040114 -0.22042437 -3.4081225 -0.7800318 2.5437114 0.9878073 1.1502433 2.7411706 4.6267467 -1.9228556 3.4662032 3.2118852 2.2598622 -2.099357 -0.35452208 -2.24872 -3.3721347 -2.4209738 -0.6040353 -2.0676992 2.4098043 2.054165 -3.1191983 -0.44246525 -0.028475434 1.823406 0.5538801 0.80128974 -0.89344937 0.591673 -3.206059 -0.67433476 -0.9809285 -0.5346747 -4.0693846 5.2138577 3.2344027 3.2409425 -1.5380883 -2.5586545 2.980231 5.2198763 -0.6812811 -0.80206347 6.000565 0.32539794 5.2790213 -5.885019 -0.97362614 -1.4240328 0.2640028 -1.0073107 -2.344554 0.7152623 -0.47978225 0.3801316 -2.170679 -0.7993416 -1.6110628 -1.1063092 -6.4552507 0.29586804 5.6746287 -0.76465815 1.7186081 -1.0324072 -1.0313488 6.592991 -2.882599 -1.2669138 0.20564021 -1.633739 6.899735 -3.3629477 1.0374466 1.0911087 7.1247845 4.750316 4.9578414 -0.34117344 -9.354502 -0.6296868 5.8392944 -5.705915 9.895495 2.9080486 0.116666496 5.278302 3.1625035 0.6475645 -7.6547995 5.8204975 10.605935 2.4182582 4.057632 -1.0837426 7.040131 8.232614 0.27724347 -1.8705833 3.0270138 5.6960955 7.003834 -3.2854784 -3.0546465 8.185477 -7.8142643 0.5328853 4.7704015 0.9338128 -10.362995 -0.04254222 -1.2962352 -0.49438834 7.5738153 4.164602 4.993186 -4.034795 -2.4616349 -0.42214388 -9.533075 -3.2350175 0.5870016 -6.91455 11.3483515 2.5962083 -1.431877 -2.09623 -0.9194925 -2.1842108 6.3951797 -4.4854383 1.7922906 -1.9321855 1.0432308 0.77173114 1.7652555 2.518884 0.14619127 0.55208105 -0.04382527 -2.1938932 6.419412 -3.2654412 -1.0919298 -0.41271374 -0.50448114 -2.0685153 8.619465 0.6070566 -0.5506102 -1.3823056 -3.4268472 1.9144756 -1.8113469 -3.477784 -0.20388873 -0.15509292 3.3010526 -4.364833 3.4156506 4.8711495 1.2582561 2.842711 1.6658843 -4.3922763 3.6763766 4.350287 2.6707897 3.0744286 0.56828344 4.152776 1.4678755 4.803826 1.9838852 1.7705858 -2.0399015 -2.2095063 0.98780745 -9.710136 -3.4571373 -0.35166898 -4.2033553 -4.5680833 -0.8642631 -3.9658575 1.9175503 -2.9391875 -3.0465367 1.9436396 1.6589091 0.21811515 -0.8456725 0.51262724 3.796216 1.2642229 0.80047894 -2.08782 0.18829003 -6.5253406 -4.990985 -0.4532814 2.2070603 -0.38993675 2.1096795 -0.58996713 -2.2967713 -1.4363335 5.0419207 4.0447226 2.562707 0.534773 -1.5001911 3.787199 0.9797366 -8.757147 -2.5986285 -2.26054 -3.0532045 -1.639425 -2.5936432 2.461222 -2.8957627 -1.9478781 0.4817664 0.52623194 1.0514518 1.162472 0.94855416 1.6570909 0.96508276 1.0202422 8.321017 -1.0613118 2.922138 -2.4655745 -1.6439712 -0.7729365 -0.79968715 -4.077928 -1.0921848 1.031331 2.9147775 -5.946773 -3.0381553 -3.1264007 3.2278123 -1.7676183 1.2812918 -0.090047605 6.8376026 -3.3261178 0.36628944 -4.719024 -0.49871057 -0.34208342 -0.75138795 2.2536411	Didanosine is a purine 2',3'-dideoxyribonucleoside that is inosine in which the hydroxy groups at both the 2' and the 3' positions on the sugar moiety have been replaced by hydrogen. An antiviral drug, it is used as a medication to treat HIV/AIDS. It has a role as an antimetabolite, a HIV-1 reverse transcriptase inhibitor, an antiviral drug and an EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor.
12591	1.9944805 2.52951 0.7402776 -6.0368648 1.9619428 -3.630748 -1.7230452 5.5110993 -5.126657 2.7009928 3.9091406 -7.9591427 0.99881065 -3.313506 -1.9905121 -4.025316 -1.4844483 4.6998386 -7.444742 -0.9130646 -4.530595 -3.1696591 0.5890287 -12.04726 -1.4139117 7.1077495 0.28665555 6.712761 -5.370034 -4.7312546 0.56067675 -4.1733513 0.13665284 5.649517 4.83215 5.428681 -5.0161066 13.006797 -1.7322916 7.3353834 -2.733686 -7.725676 -0.16539982 -1.6428857 -9.178492 -0.25260505 -2.6171987 2.8464913 -0.3794257 5.738725 5.6847897 3.4942887 4.8997464 5.8553715 3.686272 -6.3525376 1.5510377 -1.7987969 1.2272327 -2.6920633 -1.6418645 -9.9821205 1.0120548 11.287288 5.4935093 0.36367196 -1.2042776 -1.1189554 2.762597 -1.7993953 -0.07168949 -2.0926504 -3.6706047 5.273543 -1.5596082 -0.386176 -0.14497551 4.6877346 0.9057336 0.7908046 -5.817917 -2.3388908 0.37866506 6.4862967 1.9832859 -0.44567716 2.3572872 2.7875173 9.924829 -5.211446 2.2992773 6.7613435 5.0654283 -0.78779066 1.1251475 -1.1721216 1.1312183 -0.642229 4.707018 6.851379 4.455383 4.0274806 -4.536951 -0.5289126 -8.092033 5.4166 1.5146923 1.7311894 3.1971834 8.01735 -3.7314208 6.0703545 -6.860627 -1.7752565 0.67387354 -1.1836649 -0.21012461 3.7066355 4.9241657 8.62951 9.685088 3.8053536 -6.6732183 -0.9075563 2.7915099 -11.866317 5.4580603 8.592913 1.520657 4.7265873 10.087068 -6.5551453 -3.3726773 3.2879133 5.638839 -2.099139 4.6615396 3.0359693 12.341768 -0.91899437 -6.365565 1.5018032 0.26629046 4.528182 9.723029 -13.3745365 -5.5474687 9.5360365 -6.9217 1.808378 2.9558911 -0.6015482 -6.0107455 2.736066 -5.1193953 3.4649057 5.7735543 9.31181 12.921965 -0.1831994 -9.060403 1.9076304 -5.2971244 -6.502339 6.5500207 0.8834642 5.5341754 8.692993 -4.019294 6.477061 3.7680497 7.404588 -1.0065405 1.0764451 -2.2885349 -0.5287887 12.181361 4.4632454 -11.362028 -11.590386 1.578745 0.7324756 -4.418186 1.5726475 7.0959015 4.5152764 -2.5384562 0.43971997 4.645565 8.425731 2.7094755 10.959898 -2.8899546 -0.5786959 -1.1735712 1.3909872 0.9515961 6.6474648 5.266153 1.1136981 -7.0023212 -0.86550134 2.8121758 3.6834545 0.673314 -7.6466765 1.1933389 0.47771323 0.066766776 0.791569 -3.8206866 -0.3240526 5.1271424 -8.798026 1.6999463 -1.7400035 -7.471504 -2.1315362 7.882343 -3.3623471 -3.4211965 5.4816008 -5.267392 4.7144785 -16.209448 2.0800245 -4.2602897 0.73853534 -6.3661766 6.743419 -0.41199747 1.4285449 -5.6416345 -3.9705315 0.10025145 0.99331474 10.016859 0.83117914 -3.7529001 1.5531787 -1.0945665 -3.175034 2.6868114 -1.4465541 2.6345758 2.2983527 3.1756463 -2.4308405 -4.1301 5.9883933 5.698189 -1.4675115 -2.0749385 1.9401112 1.0482606 -2.6343982 5.58033 -6.6553535 -6.567407 -4.652544 1.2287354 -5.540634 -0.7619347 -3.890172 4.373435 -0.13683507 0.75398475 -7.2530046 6.6764646 -2.7964058 -5.29418 -3.4797406 2.2199504 2.9341195 -0.300241 9.333257 -4.456656 -3.824376 5.7880063 -4.3758855 -5.4360886 -1.1713054 -1.9244125 -2.9908009 7.2396107 3.2301457 1.6771555 -0.29560778 5.850721 4.959279 8.137526 1.7138284 5.1846366 0.17960617 2.804661 -6.9393644 5.606707 -0.8476867 4.723817 5.271873	Nonadecanoic acid is a C19 straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-icosane, it has been shown to inhibit cancer growth. It has a role as a fungal metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a nonadecanoate.
23253564	3.7963028 5.115618 -1.4467643 0.032935187 -2.2387094 -7.443943 -7.790856 -0.8564115 1.7674171 4.9465914 3.1221154 -2.8104873 0.28255588 9.346474 5.799054 1.8456949 7.2391634 0.37700158 -5.9019413 4.9333425 -3.1590645 -5.3869605 -5.2065864 -2.9286952 -1.260615 0.44913897 -0.29023433 8.871716 -1.910269 -1.681939 1.6913081 -2.2887745 2.3308456 3.8361917 5.4022837 -1.5813729 2.0348449 4.600693 -1.8371544 -2.699144 -3.857039 1.0031182 6.661263 -4.0954247 3.6974082 -5.4673843 4.1103034 -4.6215835 -0.42547056 4.9271855 6.0173197 -3.9694707 5.9975944 -0.0791227 1.241159 4.1626706 -4.991082 1.6801591 -2.5095313 0.31212315 2.9454718 -4.3255363 -5.0231347 7.596339 -0.3919289 -2.2326376 -0.8873735 2.8964794 -0.679731 -0.23731925 -0.5723527 1.502394 -2.5111783 -0.76706207 2.702892 -3.6649344 -3.5571375 9.399629 6.041028 6.4768124 0.70566785 -0.68913066 0.32695544 2.9244466 0.07541694 -6.19666 2.190323 -5.019441 9.527839 -2.5066922 2.762602 -2.3934848 -1.9662942 0.8095987 -1.3777921 2.8236578 -1.8518442 2.2924552 -4.8251777 -2.146924 1.1276261 -7.6777406 -9.25647 -0.10775037 6.5501585 3.9835591 -0.0830346 -5.613181 -1.2615675 -0.060882848 -2.1058795 0.2867529 1.3700756 -0.60583794 10.2494135 -5.6093993 -0.07016754 -0.117571525 5.5800157 5.584686 2.7544482 1.115656 -4.1050096 -1.455044 8.962063 -9.703518 8.298847 2.363905 -3.418817 5.8033266 2.5517612 3.1937714 -8.208155 2.2563753 10.574063 4.4782825 1.2918758 0.053769708 2.3191912 7.5119424 -3.9474473 -0.4212459 1.1447624 2.025641 4.7691503 -3.6841497 -2.6317222 1.9003649 -5.457408 2.4198368 2.0257077 -2.8504121 -10.1130905 2.055442 0.44120443 -0.016306173 5.599433 1.1951474 2.2023761 -3.4159586 -4.1340485 1.2634553 -3.3241959 -2.9615555 0.45506436 -1.2954911 9.368056 4.2149515 -5.020091 -3.9099312 -0.7496298 4.2992268 3.5197234 -0.29741168 -0.66936034 -0.37755725 -0.74205863 4.22387 -3.4126685 3.4955049 0.42624727 1.8348686 -7.4278274 -3.8998199 4.034343 -3.9144669 -5.5222898 1.5318302 0.050046764 2.56291 5.242466 1.3538305 -0.24059871 1.3723907 -2.8870573 0.39484543 5.9083896 -2.143115 1.5149001 3.2926173 4.890071 -6.484868 4.339539 5.197955 3.1782076 1.818376 1.8667687 -2.2952769 2.5115585 4.829236 -1.7744008 2.1890647 -1.0208998 -4.262377 1.070234 1.4367672 -0.39635944 -1.0654488 -0.34659255 -4.236959 4.512275 -8.609993 -2.590772 -0.46575138 -3.2739885 -6.9658775 -0.1094846 -2.4935868 3.8405716 0.51141334 5.3640337 3.8908703 5.8523326 -0.50066316 0.3166973 1.1214566 0.748109 2.2939024 -3.8171744 -3.8398962 -2.2001443 -6.2402124 -5.717964 1.4103909 -1.9840671 -2.4685304 0.3929427 1.598265 -4.8068247 -3.5536232 1.5631588 5.826348 1.2987453 1.7753851 1.4773017 2.1235685 3.4337668 -7.3557305 0.8362041 -0.7911204 -4.9650884 0.21050419 -3.6822948 -1.4122354 -8.187922 -2.8986623 0.33155185 -1.4501774 3.7964523 4.362796 2.9206772 -3.7367976 -3.0954075 8.579276 7.114023 -3.606956 1.9904578 3.7955987 -2.3243012 -2.0482879 -10.17281 -4.382619 -5.4005923 3.990683 3.9274948 -6.9162555 -2.91944 -0.61950517 6.1296654 2.6159258 0.109529585 -0.45987588 10.790465 -0.120955795 -0.8041929 -8.060083 3.212333 -5.166005 2.0066803 3.8430626	Morphine(1+) is the conjugate acid of morphine arising from protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a morphine.
46926210	-0.9574417 3.0690553 0.103006676 -0.5635546 -2.3726218 -7.5385184 0.6900231 0.5923624 4.137811 1.7213497 -0.35206985 -2.141098 -2.601965 2.1266975 -0.03726116 -1.0713679 1.7902923 -1.6831329 -7.123416 3.2560387 -2.8716784 -5.896203 -3.2389894 -2.354509 -2.982906 1.3585149 1.6669583 2.7975695 0.52006316 -1.6956435 0.057558022 -2.0153432 2.2908616 4.0518994 5.741628 1.1799349 -0.54603237 1.838625 0.59620893 1.9484262 -3.9662538 1.7024269 0.09502566 -0.19415902 -0.97622824 -0.661204 0.64214516 1.0975946 -1.5079952 5.8170996 3.8881338 -0.69271433 3.7898421 1.1726198 4.4601226 0.96655303 -1.6670407 1.5408052 -1.1318556 0.28995806 1.851779 -2.084634 -0.788015 1.1987891 -2.621437 0.7531363 2.8502526 3.5136747 0.12380606 -2.6029046 0.57499063 1.8606956 -3.3785343 -0.093263805 -0.21890253 -3.4086056 -5.7448626 4.338733 0.6152659 1.6606593 -2.0997665 -4.407304 -0.6745733 0.6969982 1.6099551 -1.4821656 2.051115 1.2361683 2.499474 -1.277898 -0.32464868 -0.45299146 -1.3851749 1.84441 -1.9965206 -0.58337975 3.3551383 1.7562178 -0.5256406 -2.330154 2.651435 -2.2824051 -5.3586855 -0.37767145 3.2645414 0.767602 -0.8364755 -0.3665892 0.043561876 0.61995167 -3.1768692 0.97308093 1.0997252 -1.2774489 5.6316648 -3.2354293 -0.34903798 1.0029563 3.9932263 3.0303476 3.7418015 -0.98839134 -4.328258 -3.3536184 2.0739856 -5.783564 6.148684 3.3073423 -4.06157 3.0356276 1.1301284 1.691568 -4.1613975 3.7707374 8.384605 2.5333056 3.4371705 -0.67657995 5.665378 4.7828774 -1.2228417 -0.55388486 0.57933855 2.3199265 7.1287374 -2.774712 -2.1762545 4.4911294 -3.3042972 -0.30845526 3.4698546 0.39880466 -5.0921884 0.39941397 0.51155066 0.6715968 7.4079556 0.8577534 4.3916025 -2.6349537 -6.4754186 1.3813841 -2.3221612 -1.0233732 1.4953351 -2.505578 10.178502 2.907262 -4.972215 -1.6242516 1.9384029 3.5813649 3.6679366 -0.17005984 -0.9882342 -0.6022304 2.993072 4.2805257 0.29342026 1.190417 -2.1137693 0.23387073 -5.1787963 -0.5273702 -0.3525569 -2.4681647 0.95875525 -1.4583135 1.3655231 -0.35134497 2.8860185 2.4721982 1.7274908 2.7912848 -1.3345408 2.2004387 2.3384976 0.4327792 -0.14063123 0.28577703 -1.2823277 -1.7107149 1.7911613 6.1343017 0.5452962 0.9174393 0.6899757 0.13837892 1.5538578 3.1501408 1.0525446 -0.2608851 -1.3720086 -1.2680753 -0.30095562 2.1394715 -1.53425 -0.6406387 1.1246134 -1.5062106 -0.050370887 -3.0411243 -2.2219281 3.4384072 -1.4408768 -4.049473 -1.6215875 0.41803834 0.37774873 -0.4580269 0.84460366 1.9055729 1.4174886 1.1764185 -0.8047209 -0.18156008 3.2623181 -0.5472548 -2.2221653 -1.489616 -1.8555803 -2.6764402 -3.4342585 0.10451739 2.9817057 -0.47621515 0.877391 -0.19164062 -1.616365 -2.3011668 3.4463828 2.0264413 -3.0394163 3.3741894 1.336931 3.3442 2.0330615 -5.2620964 -1.2192261 1.3801303 -2.2331905 -2.0184078 0.4607159 0.47038454 -1.5626103 -0.46707174 2.068826 0.9654408 3.1117265 0.54955775 0.7375961 0.13221712 1.6672515 2.5061648 4.7524705 3.7381885 1.0760429 -1.3715423 0.80375886 1.700272 -2.3715005 -1.4602954 0.043456286 0.77628994 3.7678695 -3.5052788 -2.6953797 -1.449968 4.495537 1.6898825 2.2626662 -2.8029003 6.3058777 -0.8379708 0.030650496 -6.448842 0.47980008 -2.9111652 2.9883444 2.0906365	D-glucaro-1,5-lactone(1-) is a carbohydrate acid anion that is the conjugate base of D-glucaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-glucaro-1,5-lactone.
86583421	-1.7937298 0.2927157 -1.8572291 -2.8177156 -2.4504817 -3.0486703 -2.2649093 0.40324056 0.20006163 1.4487478 5.753469 -5.248719 2.679119 9.484929 5.2812767 -0.9025763 4.773141 -1.2841175 -9.180412 0.9149669 0.13099837 -4.20076 0.8485464 -5.0600896 -0.3960732 -2.1220546 0.8103175 8.829355 -2.146688 -1.0251062 0.3557437 -0.55788064 2.902876 2.4789746 2.1499722 4.0757065 -0.00951241 1.8508745 1.141824 -2.3775566 1.912749 0.2351994 -1.1542249 -7.2116947 0.73559314 -1.7447765 4.370159 -2.9533615 3.112607 5.5468507 3.929999 -2.4339552 3.5578437 5.169114 1.1097351 1.6936998 -3.9935637 -2.9344268 -2.2961092 -2.605069 -0.54993755 -2.769511 -1.1760794 4.4303966 -1.8641009 -1.4274126 1.666574 0.99099517 0.6243136 2.6564348 3.531727 -0.5726266 -3.4240744 0.29835367 -1.6790057 -2.3159478 -5.2251062 5.783527 5.6751065 2.558883 -1.3666017 -2.5459592 -1.4689543 0.96799284 1.6149554 -1.1566544 -1.251831 -3.2819202 5.823488 -1.4136614 -2.4155695 -1.8139255 3.0631907 -0.12195529 1.5470785 2.4101107 2.567238 1.3047063 -1.0553757 -0.90186954 1.7358881 -6.217195 -5.890783 -2.4349968 0.9804227 2.2815423 -0.38384753 -2.83109 2.4035714 -1.4136933 -2.4540734 -0.2781968 -4.347836 -1.5894206 2.2320933 -3.634103 0.25176936 0.038848884 1.708517 5.376673 3.8300948 1.2030559 0.7686934 -0.46795192 3.827052 -7.0725017 4.6255255 2.293811 -3.5160704 3.0231087 2.2873483 0.53888565 -7.521362 1.115754 7.264741 2.7597191 -1.3426706 0.6976804 7.4746547 6.862779 -5.005496 -1.934201 -3.7266266 3.5166943 5.3336797 -9.193231 -1.4708681 -0.0511418 -5.584369 1.714375 1.8315265 -1.2636395 -11.73358 3.6870108 -0.24043864 1.5897144 4.484047 3.2052524 3.1624126 -5.494524 -5.655263 1.5693812 -0.6506424 -3.9222503 4.6091743 -1.943962 4.6414833 5.980462 -2.4223628 -1.6556904 1.0084035 4.0779853 2.917213 0.4564137 -0.69494575 -1.392745 4.544475 4.4642916 -3.2074678 0.17344148 2.3270433 -1.0588081 -5.9887075 -2.622602 3.6045654 -2.1367593 -4.671853 2.0585034 0.5966508 1.9734832 1.8947012 2.5400944 2.0587614 -0.61655813 -1.8623576 0.58405656 2.640811 -3.3146734 0.6243615 0.25453883 1.5675298 -2.8067389 2.7296891 2.7237906 -1.9149979 -0.81535923 0.02804641 -2.2031438 3.0458977 1.1889915 -2.8987603 3.8008032 0.10189246 -2.7330232 2.5655487 -0.37451306 1.4138477 2.5816176 1.7036561 -1.3569106 1.3438072 -1.5219355 -3.9300058 1.9521732 -5.437553 -0.26745722 3.3107858 -1.0193833 0.6089631 -2.6695406 2.8136022 4.945122 -0.34910232 -3.0148528 -0.12661359 0.68484616 -1.4382951 -1.304573 -1.0757476 -2.9718134 0.4586185 -0.48913157 -1.2931468 -1.6020229 0.13883977 0.7289531 1.6331527 0.18747482 -1.3381559 1.9780681 -0.34871554 2.6491947 2.132282 0.44611892 -1.4970427 -2.1887946 1.2379432 -4.284993 0.52578187 -2.5182269 -0.82925904 -5.341108 -3.777626 2.2807064 -4.1177025 3.1248608 0.52327764 2.4361706 0.6947253 2.5383477 0.9536181 -2.496159 1.9229314 6.4711757 3.3302965 -1.7901514 2.300276 4.50844 2.9391868 -0.7462378 -8.149161 -0.21029574 -5.8682866 2.3849633 4.6059947 -3.5691822 2.298249 0.6584585 5.597721 1.1271732 2.5588877 1.7640878 4.993989 -1.016413 0.2538694 -3.8735483 0.7765738 -0.2524487 1.4121397 2.0118906	2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone is a polyprenylhydroquinone in which the polyprenyl substituent is at C-2 together with additional methyl and methoxy groups present at C3 and C-6 respectively.
91828282	5.4069834 6.3101783 -2.967295 -4.394195 -5.7268085 -9.557714 -5.2907825 0.8725739 0.62783986 10.188719 7.2056394 -10.428662 -1.6314614 10.242926 1.649046 -0.23179519 7.302269 -2.851742 -10.291464 6.4161124 -10.794045 -10.882124 -10.214852 -3.9033985 -9.791711 4.0181236 1.8512626 17.045612 -2.0742753 -8.135852 0.32984447 -0.1742907 -2.2665257 7.7144027 12.228915 1.8179414 -3.2496495 5.486934 -6.790232 4.248765 -5.5637608 -0.0658952 10.783239 -1.1074313 -3.7644029 -3.7623484 3.1408 -1.1652484 -2.6733782 7.2699013 7.8683476 -3.2584987 6.2746706 0.03287241 4.320197 4.753411 2.014969 4.7840834 -1.2594786 -0.5801718 4.9922485 -9.093672 -3.1766968 10.577416 -3.5070565 -0.6472186 4.187343 5.695249 2.4880426 -4.284652 -3.9534273 3.8980522 -8.095502 -0.73958457 2.7512338 -6.3314567 -4.097179 10.211631 3.6567411 5.3937316 -4.454341 -2.3510253 -1.2764997 8.648075 3.5257332 -8.299665 5.5682645 -2.7110944 14.101803 -5.6201715 3.6376157 -1.0577226 -2.8701334 1.6387552 -4.2721887 6.6689286 -1.4086441 1.5696641 -5.015373 -1.284048 0.92755586 -8.38386 -10.528902 -0.22467144 4.761173 3.6969695 -7.8579454 -7.151813 -6.2507577 9.135543 -10.093693 1.2273521 2.2232666 -0.27020046 7.3243217 -6.093594 -0.13078392 -0.18007897 7.376406 9.207133 6.014449 2.9229558 -5.376064 -2.6381142 6.9097056 -11.85247 12.257556 7.968919 -5.5066442 7.0383625 8.682995 1.3285942 -10.183073 1.4836954 9.150631 2.363418 6.2582583 4.684041 10.920071 6.1396565 -7.198909 0.999791 0.333019 7.0413837 2.852925 -6.712763 -5.960867 5.2625723 -4.891843 0.16322324 -3.1581466 -3.610442 -9.790111 2.8993354 4.512997 -3.595924 7.9002385 4.6930065 7.179851 -3.0125532 -8.022779 4.061202 -6.6048727 -6.938393 -10.163796 -4.772187 9.585492 2.8586311 -6.8001447 -2.1910393 -1.9864469 6.335429 0.79264617 2.6411467 -2.7034645 -5.4358525 2.1910594 11.093563 -4.76721 -1.6471045 -0.16548645 6.6340203 -9.074709 -0.5241927 5.729244 0.34866694 -3.393374 1.4404578 4.785907 6.5441546 8.641246 10.193446 5.094302 -6.9975996 0.36328655 2.4686248 8.098458 1.8475202 2.4858482 3.1781106 1.1736121 -1.1707145 7.0122814 8.470338 4.4389334 4.7266183 4.5059314 -1.379395 3.3899512 6.2004113 -0.33119512 -1.8502998 -4.369547 -6.456264 2.1521032 3.2565022 -0.79679966 -4.0634713 -0.167341 -0.050730336 4.3412895 -5.9314675 -5.186244 1.2813079 -4.09012 -7.6207724 -4.240704 0.884701 -2.9433851 6.6899133 0.71514463 0.9048457 3.5387836 -2.9085991 3.8570406 2.6076849 6.4010024 -0.6000671 -0.16123793 -8.358782 -6.3245583 -1.7335389 -4.15235 1.4074211 -4.089525 -1.0665816 -1.0979589 4.7040615 -3.8306499 -5.6670833 5.9827795 2.152562 -3.3649828 5.155181 -1.2632775 6.8052444 7.4119473 -4.5668426 0.58641636 2.9684234 -4.90472 0.39524746 -4.721168 0.8527632 -4.888755 -1.6825696 2.873842 -2.4932559 6.3759503 -1.5965561 -2.343998 -3.1412296 -3.0765226 8.673662 9.782784 -1.2216567 0.051569417 -1.8186297 -1.0683401 -9.166595 -11.509404 -3.4249241 -0.21846837 1.5843022 3.888516 -7.255115 -11.022541 -1.6193725 10.73598 4.3002534 4.674696 0.41553995 13.051583 -1.9103739 -4.750963 -13.138859 2.134956 -3.198349 2.5388632 5.9494786	(25R)-3beta-hydroxycholest-5-en-7-one-26-oate is a steroid acid anion that is the conjugate base of (25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a (25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid.
49852306	3.02955 10.716445 2.6357515 -3.2277608 -2.6768966 -10.815407 -3.1077716 5.5519114 -0.43916458 3.4242792 9.182253 -6.2526536 -2.6811159 4.2378864 -0.3108783 -3.4930983 -1.1813784 -0.38901627 -12.015578 4.55806 -9.801423 -7.534278 -5.797578 -3.7310863 -7.9318123 3.2997499 1.0058355 5.2017446 -3.9529917 -6.7970824 -1.4135861 -4.045099 -1.5819244 4.5329194 8.399922 5.6188526 0.5503904 5.261938 -3.9978156 2.1480665 -6.2478766 -1.1341572 -3.0072637 -4.2920117 -5.0606136 4.1810284 4.0057096 -0.1454587 -4.304222 0.8460171 10.757089 -0.6940475 4.854665 2.5444977 6.6614723 -1.1125433 1.197118 0.37642294 -6.018392 -3.657872 2.1966777 -5.936824 4.3653917 5.7982883 0.5771408 1.9865346 4.773655 -0.016706109 2.146156 -2.4029 1.9731818 6.2969728 -6.5034738 1.0059185 -3.353847 0.65343595 -7.6399364 2.0826988 1.6196222 4.0287867 -3.1627798 -6.2915416 -0.9011557 -0.65962875 0.11333539 -4.299569 6.6459403 5.338824 7.4514875 0.79177225 -2.074371 -2.680418 1.2836711 -1.112994 -2.5783386 5.2739367 6.1543956 -0.42290318 0.9529783 1.2364777 7.09265 2.705469 -4.7677975 -4.629654 -3.8292673 -5.022775 -2.7376778 1.1311 3.5948813 3.0590124 -6.310751 -5.726224 -3.9093091 0.6187363 6.865875 1.8736088 -3.437737 -1.4704247 4.5340333 2.6446495 7.664826 1.0310311 -12.134426 0.5294086 2.6026993 -7.046457 8.277817 9.679453 -1.5966084 3.3464115 4.3511987 2.3147848 -5.505703 3.65843 7.2386703 -1.3655438 4.529797 -1.9095154 9.689527 0.9239844 -0.28199908 -1.310374 -1.2939235 5.299154 8.816613 -8.558014 1.458938 8.064704 -2.296552 0.29798934 3.81931 1.7828243 -9.813316 -2.0908487 3.0219686 3.5554712 5.459072 6.9302416 6.4015923 -1.5450852 -4.3814087 3.8335066 -4.390615 -4.00064 3.633668 -3.0576835 7.5157394 0.027877774 -5.8425107 2.040134 2.944995 8.700576 2.9669573 -4.1056194 -3.6201553 -1.1185832 10.346961 5.690676 3.4615424 -7.0877266 -3.1046247 0.9384099 -5.9457645 -0.6367831 0.91834915 -0.8102453 1.6693262 -0.7835894 5.0869884 2.3797505 2.439614 8.931455 2.572023 -1.095246 -2.49074 1.3183079 3.946726 0.4897008 -4.1487083 -2.0363173 -6.1169057 0.061076283 5.800578 5.4071064 5.7289124 2.6624553 -0.9863496 2.056413 6.6049714 4.187877 2.2958126 -2.2782586 -1.4199078 0.8817594 -3.5420294 0.30601412 0.09657432 2.9154012 8.498142 -0.2659234 -3.6073284 -1.5888695 -1.289989 3.7362878 -4.947555 -4.038918 -1.4493802 0.63069427 -4.7479243 2.6277142 -1.1430488 5.587725 -1.0514429 0.7487554 3.8102822 -5.4091344 5.06932 -3.8835216 -2.7114735 -3.1273139 1.3245177 0.0061071664 1.7860539 -5.029261 9.447729 1.9552062 -3.5502834 0.80280674 1.1170969 2.2443137 3.457942 1.0010884 2.178871 3.2309666 0.46408916 -0.08115639 1.1193199 -4.525154 -0.7487653 2.476509 3.4105527 -1.28977 1.5017109 -2.5993633 3.1816463 -0.15768178 1.4332943 -0.40607125 4.563488 -3.9618 1.7512877 1.3377548 0.48357973 -4.096672 9.021362 7.3183265 1.7019849 -7.5682983 1.5127373 2.6886957 2.6139185 -3.1218414 -4.781159 1.4687862 8.258995 -2.8589795 -0.8804098 -1.1905731 3.2430952 2.002123 5.590951 0.6990314 5.3680344 -7.485588 0.131173 -3.482022 -6.591136 3.8309839 4.590777 3.9563043	D-glucose 1,6-bisphosphate(4-) is a quadruply-charged organophosphate oxoanion obtained via deprotonation of the phosphate OH groups of D-glucose 1,6-bisphosphate; major species at pH 7.3. It is a conjugate base of a D-glucose 1,6-bisphosphate.
9543224	0.71312386 2.8083918 -0.56615627 -2.3124025 -3.0966737 -5.8503184 -1.7048146 1.3865255 -2.8638558 3.1662054 4.3811636 -3.7441015 3.034003 -2.31853 0.50430566 -2.8754823 2.486176 -1.0213547 -5.7696013 3.1322927 -1.2729063 -3.9160707 -0.39777735 -6.1130366 -2.8084857 0.8738497 3.0005078 6.039437 -2.653274 -5.030435 -2.519838 -1.1049979 1.1639019 4.1404476 4.1692486 3.2360237 0.3153132 2.422285 2.6551707 4.5139256 -1.6506774 1.7249568 -0.3364579 -1.6093462 -3.2811399 1.7956071 -0.36357874 -0.6203846 -2.548882 0.34255445 3.8424292 0.79994637 -0.15931238 2.7896614 1.1748542 1.3135097 -1.1473471 0.7313328 0.46070865 -2.0726984 1.0832546 -1.1201819 0.8684752 2.6933978 -4.1020646 3.1393273 2.442844 2.0711133 2.1416657 -1.1581721 4.16017 3.7673569 -5.4798985 -1.326417 -2.8677082 -2.349773 -5.1391115 1.6852266 2.563153 4.394438 -3.004083 -3.2936876 -1.871112 3.7690701 2.5875857 -2.9244761 -4.9435573 0.28383973 1.5833064 0.2314826 -0.6707183 -0.36823052 1.2694529 3.6111724 -1.5083964 -0.5839878 1.005827 -3.6920552 -3.3270552 -0.48951578 3.1798604 -1.7594646 -2.9837484 -2.3607209 -0.31771263 0.09835149 -1.5067813 -0.55964494 0.1796304 1.7322917 0.16979854 -0.62325305 -4.610599 -2.4152548 1.62616 -1.0709078 -0.019407362 4.796021 1.3188925 3.9586537 1.3750471 -1.5038177 1.0514796 -1.9054462 0.7857953 -3.6437936 4.8159223 4.49914 -2.4761312 1.1929518 1.9682212 -1.3028202 -5.307199 3.0445611 3.3223796 0.12277673 -0.4349822 -1.1987839 7.3612194 2.3760912 0.9439959 0.38589656 -0.44408017 2.8673193 4.2880154 -7.4032764 -3.5788066 3.3165114 -0.50903493 -0.09395576 -0.67837834 -1.1719072 -2.4035213 0.7052431 2.1314986 0.1645867 2.8276482 1.9461876 3.917535 -2.703143 -5.4251285 1.4199827 1.7074815 -1.751827 1.0952224 -2.9522552 5.8424525 4.9588556 -3.4699113 -0.4657583 -1.2234975 3.7757437 2.043936 1.9371986 -0.17818624 -0.22396198 4.733056 2.8225715 -1.6991986 -2.5080156 2.6735337 -3.3420157 -5.958776 -0.25056055 1.5799602 0.9102225 -5.11168 0.09892085 -0.038228847 0.44999084 4.716787 3.4267123 3.3493345 -0.76710457 -0.13792175 2.566628 6.716296 0.058867186 2.132207 0.2656163 -2.8284996 -0.022743315 0.4437968 2.878408 -1.5682012 -2.1435506 3.3075686 -1.022646 2.8774874 0.8333217 0.008627489 2.4698548 2.3719268 -1.9790872 5.641449 -0.9694414 -2.1342108 -2.8262658 3.029533 0.7325694 0.5658138 3.3075917 -4.7501717 2.877862 -4.118896 3.0616722 -1.7399207 2.2309606 -1.4085693 2.1125307 0.9880528 3.183819 -2.5534222 -0.95775896 -0.23381108 -0.5337883 0.953929 -2.204139 -3.8192046 -2.1831875 -0.24633656 0.5626307 -1.8337939 0.42232782 -0.36361125 -2.3152258 -0.6862177 0.6250302 -2.9656224 0.09834599 3.9411328 0.5457556 -1.441255 1.9665012 -0.27117157 -0.06295177 3.8314643 -1.703034 0.4654169 -2.9223607 0.12206991 -4.2771153 -1.6004589 -1.6108093 -1.4148221 1.6225766 4.450579 0.91483134 1.7113405 -2.316898 -2.4037285 0.43746364 2.817008 3.5837793 -0.42532274 1.2203519 -1.2318075 0.61060286 -1.413997 -0.67529476 -4.314027 2.8319309 1.0491823 -0.90643036 -0.4677397 -0.54169637 0.71104777 0.19747333 0.5646067 0.9597826 4.0971193 -1.8795016 0.005800396 -1.0056267 -0.3340616 -2.106885 1.5691979 0.28233323 3.608648 2.974912	(2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid is an amino dicarboxylic acid that is 4-aminohepta-2,4-dienoic acid which is substituted at position 6 by an oxo group [the (2Z,4E) isomer]. It is an amino dicarboxylic acid, an enamine and an oxo dicarboxylic acid. It is a conjugate acid of a (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioate.
131708360	9.204048 15.239821 6.809277 -19.060705 7.222907 -12.932302 -8.554119 16.230328 -14.291902 10.906812 19.040913 -19.826653 6.087492 -8.155179 -3.168319 -12.300266 -2.0712497 16.961098 -25.739674 -0.52732617 -15.002549 -9.65065 0.15339832 -34.875984 -9.28127 20.626034 1.8972198 24.792261 -17.142405 -16.291473 1.5714929 -13.402009 -4.4464626 15.805791 21.40779 16.053099 -11.474951 37.97396 -5.9200025 17.830194 -6.810777 -24.522331 -3.1393116 -8.980117 -27.79556 0.77115184 -5.0242147 7.741338 -3.4285264 14.715605 22.18523 10.400004 17.20379 14.779589 13.954756 -21.780216 3.6743824 -4.236861 0.015379965 -10.171686 -3.8160827 -27.993874 3.287881 33.699905 16.878693 1.9032936 0.003014326 -5.672318 12.413672 -6.98543 0.36295497 -3.8967872 -14.277424 16.500029 -5.8253117 3.446776 -5.7739744 16.925352 5.183634 4.325628 -17.85132 -5.168198 0.96593136 18.340477 4.801056 -0.5259337 9.914934 9.449118 33.935043 -17.806538 6.881715 17.19575 17.465742 -3.7238843 -1.2407665 -3.1799157 7.516722 -2.6784606 16.636667 19.937439 15.829983 14.350535 -13.656732 -1.8349096 -24.984688 13.145915 5.970317 0.79202616 10.724724 27.507261 -15.036324 12.91209 -24.42503 -4.039164 4.397325 1.2078004 -8.331558 9.170113 16.785475 24.675898 34.06841 8.090613 -17.740826 -1.3957319 13.666605 -43.990223 22.562492 31.202703 3.5000803 21.889154 31.59335 -20.078243 -11.77785 13.423405 20.48371 -7.492846 12.613626 7.545253 36.551926 1.757139 -16.18896 2.4949303 1.0170745 13.47537 30.430695 -41.804367 -11.585527 32.08746 -24.064875 3.160689 8.7992935 0.53470457 -19.183567 6.9255285 -14.049752 10.089768 15.562226 30.451195 41.066097 -4.0172267 -28.313633 6.7598624 -17.475428 -19.841179 23.10572 1.3153473 15.524332 25.780392 -16.121725 19.953606 12.744473 24.43118 -4.082457 2.2152588 -6.928775 -2.938766 38.5629 12.798189 -30.06333 -33.30185 3.392817 5.179098 -12.617894 2.990122 19.545712 13.370089 -5.2073073 1.3889704 14.014247 22.58126 5.8503613 36.96266 -6.6062775 -2.4851162 -2.3695335 4.134257 4.9126697 17.4878 12.279928 4.8534403 -20.148943 -3.2368338 10.455878 10.773086 5.992049 -18.757042 2.0889084 -0.37170714 1.4089375 3.7735918 -13.341948 -2.7444158 14.221723 -25.169481 0.23096825 -3.0738535 -16.902796 -4.980525 26.186083 -8.595881 -9.839038 17.7806 -15.24595 12.808564 -48.79238 5.7761517 -14.649263 -0.023085661 -16.375315 18.24926 1.666913 7.400361 -14.555367 -15.058958 3.9319103 1.7700167 32.78226 -0.91086096 -12.414933 0.78120697 -0.9765558 -6.9380884 9.74503 -9.1563225 9.845729 9.4866295 6.6810136 -7.2436366 -9.708716 22.980663 16.854076 -2.9510098 -1.4391146 3.3411076 4.2347865 -7.489249 17.487303 -21.573238 -18.885511 -12.341373 6.5668197 -15.556168 -1.8387341 -12.834243 18.372606 -1.3246759 2.8732092 -15.566594 21.385593 -10.174018 -14.606652 -8.805436 6.616426 4.496565 3.9005868 32.064735 -10.69701 -14.392174 20.483622 -10.61291 -11.907374 -2.6105866 -11.519254 -6.4439588 24.699234 12.232659 5.4149547 -6.525069 16.927656 13.938881 22.971994 7.213969 15.5089445 -1.1514078 13.010881 -17.551762 12.539824 1.2755408 10.277276 14.534123	N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-) is an anionic phospholipid obtained by deprotonation of the phosphate OH group of any N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is an anionic phospholipid and a N-acyl-1-[(1Z)-alkenyl]-2-acyl-sn-glycero-3-phosphoethanolamine(1-). It is a conjugate base of a N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine.
90657838	4.556811 5.5992694 -3.4941988 -1.5804417 -5.3429193 -7.7339263 -6.10746 -0.7173469 0.8024222 9.594086 7.3384132 -7.3015733 -1.1611859 10.506309 2.5501542 -0.38778067 6.9368963 -2.182216 -8.854587 6.1451735 -9.739585 -9.666429 -8.761991 -0.5926459 -7.360686 2.8179295 -0.066948205 14.027703 -0.05766402 -6.732444 -0.6595824 -0.30079728 -1.4134219 5.4891915 8.656597 0.8747034 -1.4748793 3.9241822 -4.752272 2.0734532 -4.296931 1.8472047 9.869724 -2.5965624 -0.84259105 -3.7564201 4.206816 -3.5330184 -3.368319 4.7111783 7.699758 -3.497801 5.832488 0.083858036 2.4685159 5.8666077 1.846403 3.3919122 -2.6131318 0.2783935 6.811582 -6.0197196 -3.9215233 6.0639997 -3.5982788 -1.2078893 4.2607183 5.6000566 2.0088725 -2.814989 -4.231518 2.8297424 -5.822167 -1.6659247 3.7189188 -6.5843287 -1.7711945 7.165901 3.7127213 5.2396407 -1.8036784 -3.2487895 -1.6545526 6.504575 2.7541702 -8.284636 4.1166573 -2.474556 10.967403 -4.083044 3.5673113 -2.4610705 -2.829538 1.4676844 -3.6215496 7.0151696 -1.0384331 0.48281267 -5.608624 -2.381185 -1.0004644 -9.48745 -8.744981 -0.36311197 5.4015446 2.2221463 -6.1545815 -8.604626 -6.2050643 7.518934 -9.166019 -0.39958414 3.1584136 0.7719052 7.0019464 -3.4644446 0.64990765 -1.9470298 5.0667434 5.9609404 3.7313843 1.0183544 -4.3614483 -3.178944 7.1346836 -9.3155575 9.4012 5.8536596 -4.2143755 7.8015075 6.3846416 1.742345 -8.44974 -0.097266816 7.148671 3.848398 5.9843297 3.482808 6.706365 6.0332985 -5.1694913 0.6119818 -0.036362268 5.733495 1.4980693 -4.411606 -4.3818555 2.6998782 -2.5281417 -0.51963073 -2.8443713 -4.4818873 -7.2951365 0.89181805 3.85676 -2.759991 6.0111704 2.4932613 3.1925094 -2.6114216 -4.4042745 2.8605235 -5.8896055 -5.1036553 -8.395158 -4.921265 7.117344 0.8201958 -6.390425 -2.4602609 -1.6544319 3.450143 2.013948 1.5033989 -0.28041658 -5.0692472 0.21646318 7.4892063 -2.6169817 1.4108815 0.91804385 7.5514584 -7.9531045 -2.0579038 5.357105 -0.1627185 -5.246311 3.316329 3.10833 4.2254167 8.017594 6.420007 5.377251 -5.9202666 0.046115063 0.68339825 7.980655 1.5305576 1.1429789 1.8362564 1.237744 -2.564632 5.287567 6.608568 3.5970669 6.672021 3.8911383 -1.2057217 2.4606373 5.436679 -1.81842 0.26666543 -3.7221053 -4.7463775 3.938042 1.5891103 -1.4183652 -3.6062224 -2.5241473 0.58096147 5.439525 -7.629585 -4.184967 -0.047774896 -0.34656906 -6.145585 -0.5028192 0.29289085 -0.70752484 3.8799412 0.1474247 2.4798071 4.5761504 -3.3056374 3.0949407 2.5368924 3.5453627 -0.32529587 0.85857695 -8.137815 -4.6461153 -1.2501823 -4.618312 3.009256 -5.763293 -3.2586026 0.4838329 5.3427773 -3.4333837 -5.4524574 4.0170727 2.222217 -2.041858 3.6330504 -1.7767745 6.390898 5.8315015 -2.1186254 2.8945422 1.4832891 -4.971467 1.5773463 -4.9981265 1.7446045 -6.3889275 -3.53413 0.92972547 -3.1454895 4.095236 -0.9625625 -1.0388597 -0.9834618 -4.1764126 7.66875 9.169191 -3.7097466 0.7450575 -0.36576802 -2.0693278 -7.8092003 -9.062148 -4.3171787 -0.47561216 3.2404213 2.5689297 -6.1763134 -9.954177 -0.060692385 7.7723713 3.28031 2.5675323 -0.3256871 11.079358 -1.5445756 -3.3719068 -8.3498535 2.2359054 -2.690125 1.1896222 4.7931657	3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-) is a steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid.
51041753	2.053974 6.711578 -4.534719 -4.77997 -4.4160323 -8.278178 -8.170108 1.7705077 1.5591416 4.3461533 10.233305 -8.414957 2.4226718 13.362866 5.2760057 -2.0198278 9.661912 0.55513024 -14.564621 4.9995174 -1.4465235 -10.939655 -3.7555847 -3.7109206 -3.3114 -2.7979798 0.99332786 12.554581 -2.7282698 -5.1969028 0.5125572 -3.0876315 1.9083035 6.310085 5.7777257 5.037812 0.8079325 4.0599794 -0.6583673 -1.1678625 -2.314077 2.9613335 4.918922 -7.852925 0.84901184 -3.0178945 4.7054205 -3.534826 0.54123455 5.207259 8.137032 -3.0821395 2.9958632 3.9490356 -1.027182 3.988819 -7.0647717 -1.3244481 -1.6746993 -1.0963801 0.7296139 -3.9418936 -4.831328 5.4087577 -1.8353162 -0.28821588 4.2389174 5.2664213 0.1906648 1.4880937 2.2145052 0.46213353 -4.494215 -0.70040095 0.2363609 -3.7339602 -9.367948 13.538034 9.552363 9.767974 -0.40760392 -3.3747563 1.0189713 6.347054 -0.1258874 -4.6149244 -0.7857634 -4.124274 14.372595 -7.2422194 -1.2841905 -3.1214242 -0.32563612 -0.34818447 -3.5883567 3.7005904 1.8720808 2.871006 -6.1853957 -0.5406558 1.5078604 -11.826027 -10.599787 -2.5139656 6.4230757 2.8305004 -1.3400425 -7.8185935 -0.045343876 1.7643067 -5.196938 -0.3092773 -2.204578 -3.3493779 8.570447 -3.144964 -1.1638042 -0.12596849 3.3858387 8.455282 3.7421181 -0.581419 -3.196302 -2.4549608 7.6541123 -11.539687 9.271586 5.146222 -3.262067 4.8281813 3.6502318 0.84750557 -9.494172 0.009695381 12.481598 5.4458976 1.6158553 -0.51348364 7.4672127 10.925348 -1.8866441 -0.706235 -4.6237516 3.056847 6.8507104 -9.526537 -5.130902 2.8481922 -5.9704576 -2.457079 2.646726 -2.424658 -14.417437 3.8912628 -0.19420582 0.09701572 5.1743274 3.7654488 1.772268 -6.9827285 -4.6003056 3.3886452 -1.803382 -3.7593038 3.2794993 -2.620273 12.022053 6.0241766 -6.231346 -4.563905 -0.15383825 6.8444114 5.293896 -0.19338493 -2.4829824 -1.2857556 4.4142933 4.6734796 -1.7858559 4.1306343 1.8586998 -0.59471357 -12.5887 -5.01863 2.0697005 -1.8273364 -9.812316 4.5683312 -0.2500762 2.7115238 6.050765 3.7806237 1.8202317 -1.6194932 -1.7485031 -0.79251397 8.455029 -3.6238976 0.57008743 1.4941726 0.90928084 -5.645703 1.3066623 5.2596936 0.37325054 2.0943534 2.9948754 -4.085465 7.054715 3.6355333 0.5337521 4.588487 1.3905952 -3.8177958 3.7582798 0.17991355 -0.078931555 0.17856407 -0.41808277 -0.16634615 2.8647928 -4.2295613 -5.3343344 0.07527554 -5.0631213 -2.848853 4.3011665 -1.97399 2.6967285 -3.0311778 5.5426345 7.607384 5.4186897 -4.234723 -0.9011188 0.5260781 -2.4971395 -0.053955697 -1.9374082 -6.241218 -2.7428255 -4.358703 -6.2765517 1.6223027 -1.0703249 -3.643584 1.2076906 1.8040335 -4.022895 -1.1037049 2.780035 5.47862 0.21934044 0.32612225 -2.8844087 -0.5279018 3.408547 -2.062008 2.4773462 -4.739314 -1.0288188 -5.3183866 -6.2654095 1.9430462 -7.9934926 -0.47855344 2.0932455 1.5854731 1.2391562 1.8399189 3.276396 -4.2620177 -0.61315966 11.6140585 5.157589 -3.3471417 2.2092516 7.042719 -0.15015009 -3.983876 -12.877824 -3.1057081 -3.936318 8.1052 4.1155367 -4.333383 -1.799856 0.7947536 7.122122 3.4641252 1.956495 1.7165734 8.157266 -0.45232755 -0.3151073 -8.018349 4.357924 -1.8556217 0.7678063 5.970374	Comazaphilone D is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy and methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 6.Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antineoplastic agent, an antibacterial agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, a member of resorcinols, a tertiary alcohol, a member of isochromenes and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.
129626630	3.2028887 19.41282 2.0407069 -1.8390609 5.745792 -27.687304 -4.080176 12.177348 12.140191 9.315544 8.651689 -15.369012 -6.106282 14.836662 8.398259 -5.1151905 6.943931 -3.278148 -31.974863 15.006757 -12.326941 -14.916756 -20.972866 -7.8008804 -12.744438 3.2340162 -3.335398 10.992362 -0.10317588 -14.2896595 1.5317482 1.2254035 7.224326 9.18575 18.63307 1.3140132 1.6577728 14.082526 5.096177 -3.8101485 -13.956301 7.492036 -5.617654 -4.692115 -10.163154 1.4880929 6.0339947 0.9069559 -3.1085098 9.871481 15.695897 -5.8921123 9.302943 8.453363 16.524698 -4.1551228 -6.320026 -2.4600878 -9.28936 -6.9159946 4.740227 -8.697729 5.8959665 8.298233 -9.400238 2.8448756 0.8645089 1.9009211 1.7205585 0.572543 1.2188009 5.012068 -17.111631 4.5253277 -1.8099115 -0.70509624 -20.226416 11.141119 3.2339108 8.115096 -2.5879514 -10.588821 -2.2611854 5.2018547 -2.127184 -0.4437984 13.038041 4.78456 9.667691 -7.09439 -4.9615602 -4.327823 3.3342443 1.2669175 -4.7333407 -2.62493 13.609239 -3.0554638 -0.76216155 -4.551817 7.3413677 2.3608844 -16.090666 -0.25361207 6.109187 -1.6892316 7.1653914 -3.0306647 4.805494 13.342344 -7.5249505 1.0910347 -3.5845816 -3.3404093 19.06844 -5.2814255 1.2356533 2.2321424 14.671044 11.240747 16.269442 -3.899109 -23.937689 -0.99394023 11.250505 -19.71407 27.193819 11.363471 -5.041398 14.389263 5.805292 6.164479 -18.424156 18.751535 29.949997 5.7041306 8.234096 -5.7017455 20.5172 18.862633 -1.9875492 -0.9922548 6.9545 8.595708 25.63008 -12.273342 -7.8486323 22.3996 -19.730528 5.183314 18.008093 1.2612777 -24.695412 0.21761882 -3.6592898 6.938561 22.076155 13.07404 20.838593 -10.129869 -11.947653 -1.0512809 -17.946661 -4.1580787 7.724276 -13.348323 36.275215 8.342377 -11.332232 -2.6774487 8.859317 4.0982084 16.56666 -6.0879173 1.1450839 -0.9930633 15.582126 5.327648 3.8401656 3.0684495 -3.994261 -1.3636423 -7.771758 -7.3968706 12.233241 -4.1270356 -2.1048694 -5.456398 -0.77256125 -6.927513 20.083118 4.190994 2.0920918 1.1714766 -6.839144 5.4546747 2.6935117 -4.0898705 -2.8883405 -2.2907867 -3.4307275 -9.818142 10.6176605 16.199045 6.9137473 4.1720557 2.546663 -5.05944 9.741567 13.987595 2.7057083 5.475113 -2.6127238 5.8293734 0.073362924 11.641989 -1.0170213 9.281242 10.080643 -6.688147 -1.6414398 -15.408608 -8.467168 6.280424 -9.431422 -12.271911 -6.415486 -3.3353586 7.613225 -5.551441 1.7102487 10.842916 -1.3596818 0.6958248 -4.533973 1.3552778 11.823791 -2.5395093 -7.979269 -5.3639607 1.1103916 -8.47278 -8.340178 -0.64387923 8.563707 -2.7417936 2.9743662 -6.3541837 -2.6767979 -3.7457678 8.356358 9.859732 4.4950624 2.7352836 2.502857 13.087269 -2.3815584 -20.748661 -6.1354647 -3.8747847 -8.263848 -7.796648 -0.86112297 2.3845406 1.4038737 -4.9893923 5.0367136 5.2462673 2.9338593 -1.1871468 1.9973307 6.771834 11.215256 -0.5342445 22.137562 7.6209145 2.8006227 -8.997223 -0.9409241 6.7502217 4.86049 -9.853612 -5.184402 0.2969539 8.011334 -15.417164 0.7243152 -9.000362 6.2420955 -4.704643 8.292193 -5.2677875 15.098517 -6.05806 4.641594 -13.642024 -5.0717883 2.2191622 7.5077252 8.2898245	1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate is an acyclic mixed acid anhydride obtained by condensation of one of the carboxy group of pyridinium-3-sulfanylcarbonyl-5-carboxylic acid mononucleotide with the phosphste group of AMP. It is an acyclic mixed acid anhydride, an adenosine 5'-phosphate and a pyridine nucleotide. It derives from an adenosine 5'-monophosphate and a pyridinium-3,5-biscarboxylic acid mononucleotide. It is a conjugate acid of a 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate(3-).
7259	0.7259572 2.6059246 -2.5161824 -1.7928051 0.4128731 -1.7165576 -3.5367093 2.0685656 -0.53050286 1.4180696 2.8314257 -4.5657735 1.2267568 5.117623 1.701698 -1.1913195 2.0325806 -0.9847715 -5.3914533 1.3567405 -1.0080198 -1.8770304 0.1911594 -1.7946922 0.8362647 0.23930879 -0.66567254 3.4158196 -1.4267625 -3.2906852 0.48728922 0.1972155 1.6584914 3.0375178 0.079479255 3.0183454 0.033589236 1.4652793 0.08552359 -0.3970662 -0.5533713 1.8784969 1.6244707 -3.2723665 -1.0439396 -0.42682368 3.607222 -1.7855264 1.0251266 2.275345 1.9539454 -1.352423 1.0313464 1.4222096 -1.0129075 -0.54397213 -1.0757666 -3.1785855 -1.817791 -0.5778637 -0.25138512 -0.27060312 -0.13836853 -0.23275194 -1.9047217 0.23535529 -0.42260855 2.3014345 -1.4803408 1.3136585 1.3959615 0.57588327 -1.3798763 -1.3471196 -0.8272579 -0.37513235 -2.077114 2.0901115 4.560724 3.6929178 1.5897096 -1.2890644 0.91794276 0.5967959 -0.9406112 -0.17054293 0.48946926 -0.7357698 2.7163987 -2.102173 -2.0328615 -1.7068264 -0.04775676 0.20776549 0.64949524 1.476418 1.1332904 0.8794417 -2.64891 0.30425817 -1.6412786 -3.81883 -2.3258893 0.46740332 1.6966628 0.11132678 0.8361289 -3.0480638 1.646717 -0.096603476 -1.9729633 -0.4572657 -1.5023565 -1.9108453 3.4385347 -1.2561595 2.9520802 0.33862534 -0.09473631 2.5581424 0.9247707 -0.5376955 -1.9981575 -1.2770946 2.5413506 -2.9006445 2.8593786 1.0526743 -0.11223078 1.325443 2.6351435 1.0246125 -3.2755718 0.3948123 2.4732513 1.1523526 -0.36868083 -0.26194856 1.7375164 3.7455382 -0.75253665 -1.0981244 -1.9709015 0.48511115 4.4887085 -3.2355032 -1.0125268 1.6654358 -3.3755329 0.56216323 3.1492772 -1.9273838 -6.1033034 0.48330694 -1.0701265 -0.10383952 1.6284671 1.0512619 -0.08501465 -3.720065 -0.07755089 -1.0376602 -2.5511644 -1.3061311 2.9834437 -1.3091631 3.426227 3.1040483 -0.73675483 -1.0908837 -0.15724379 -0.47177604 3.1506357 -0.17634863 1.1413071 -1.4254332 2.3007042 1.426718 -0.5631168 0.33730698 3.0155013 0.1256467 -1.5842032 -1.8134954 1.5896866 0.3061878 -3.2387004 1.1682749 -0.18798141 0.84026134 3.0777328 -0.4267816 -0.96124804 -0.8027375 -2.5348625 -1.3546232 -1.0365641 -1.5215905 -0.21448371 -0.9570811 0.11711489 -3.6299458 0.28258723 0.68271494 -0.3799225 0.957126 0.29000214 -2.163913 3.5496368 1.6808307 -1.0813966 4.205675 0.6040108 2.203443 1.0078012 0.6836828 -0.22688252 3.3078117 -0.2728541 -2.3287888 0.6637996 -4.6686573 -4.0012417 -0.4913973 -3.4120972 -0.5471138 3.475635 -2.167308 0.7651985 -2.690616 2.2562306 6.1751 0.30770096 -1.9731847 -1.1539288 0.50433123 -0.5298288 0.29150337 1.6643385 -0.45139763 0.60439134 -2.0375192 -1.2954313 0.96189934 -1.3944598 -2.013372 2.0447953 0.30737674 -1.507792 1.113357 -0.34091133 2.8510141 1.9313239 -0.5045302 -1.3240083 0.7446192 0.9488301 -1.3326242 0.3065592 -3.7685952 0.2532764 -0.64945215 -2.3857112 2.4629052 -2.920101 0.34814388 -0.44349852 0.35743892 -1.2302645 2.785404 0.75347733 -0.09700429 0.573007 2.2369387 3.2860222 -3.671692 2.5935147 2.7657294 0.83388567 -0.10384333 -2.6504319 -3.1987543 -1.3148868 3.3271928 1.3540001 -2.2851748 1.7127113 0.57015514 1.7179255 -0.74164736 0.6419511 0.29197598 2.693332 -2.104555 -0.18427736 -3.21703 0.5520708 1.4118576 -1.4866433 1.2066859	2,5-dimethylaniline is a primary arylamine that is aniline in which the hydrogens at the 2- and 5-positions are replaced by methyl groups. It is used in the manufacture of dyes and other chemicals. It is a dimethylaniline and a primary arylamine.
71627220	12.816589 28.1507 8.900442 -15.7125025 5.263485 -30.073902 -11.704606 18.028934 -8.64055 22.766682 33.82652 -22.059473 4.301538 7.3231993 7.497657 -15.235913 10.3336735 9.209152 -44.421158 13.604953 -21.897066 -19.760223 -16.553923 -29.826067 -22.804184 17.084892 6.631387 31.893885 -14.824484 -22.15297 -0.86242235 -11.140241 -2.9246027 19.99849 35.694565 18.422812 1.995178 33.992085 -1.1256287 14.400481 -11.172386 -15.734881 -6.475054 -9.649547 -28.862226 4.7980285 6.9901285 2.111938 -8.559468 13.6744585 34.386856 7.313827 23.944796 18.65596 22.735212 -14.806018 0.7379645 -1.3339001 -7.699512 -16.809935 5.4789157 -25.566084 6.506563 29.600924 3.307828 0.51054347 9.300194 1.5105953 11.818627 -12.062577 5.9874344 3.0005133 -23.60214 10.853023 -3.2025251 6.9635005 -21.864899 18.30508 11.855097 8.873248 -14.479804 -10.289417 2.2645254 22.404367 6.498008 -2.9523432 10.765847 8.192926 30.416353 -20.74231 -0.38192666 5.6343355 18.702854 -1.2048486 -11.087521 -1.8112384 14.085675 -0.9564304 8.747856 11.440417 16.132994 11.25565 -17.868614 -2.5097263 -15.9107895 5.3206034 0.8882307 -0.9624079 15.649145 32.7997 -24.61006 -0.6231423 -27.606552 -8.582016 14.507433 3.6220248 -12.935725 10.4778595 22.992609 26.05128 39.80876 -2.0046968 -21.325592 0.03786331 24.823347 -50.046703 40.678684 34.551407 -7.5728593 35.12201 27.481995 -13.233979 -22.603935 22.095907 35.25594 -4.3089666 14.664109 0.026378933 41.824158 19.705656 -5.3582 -5.686139 8.359932 22.860989 38.83675 -43.429 -10.102178 40.772938 -32.472626 0.9359875 14.58136 -0.9727032 -34.490917 4.06694 -10.859656 8.405612 17.829512 32.31291 42.45782 -14.332535 -27.703152 10.919062 -22.616041 -18.518948 23.497906 -9.08429 28.166044 27.131908 -22.808985 8.043111 7.4798217 22.003103 9.853797 -2.2603128 1.3541265 -3.87478 40.255917 13.357311 -10.969726 -15.07259 2.7087758 3.9046953 -13.074593 -3.7589548 22.38129 4.235621 -8.932828 -5.018962 10.215474 10.917985 16.729338 28.160707 2.426196 -4.9383197 -4.8537345 11.981407 10.224402 3.90653 6.155982 2.198644 -12.0405855 -8.803949 14.551786 16.510427 8.36495 -6.013146 4.038404 -9.220208 16.054678 9.108382 -4.2331605 5.628409 11.949683 -11.257192 4.0895734 5.3135357 -4.137428 -3.1690004 21.881378 -6.801604 -8.219974 6.9893403 -18.203981 11.748482 -40.83694 -2.459387 -15.37995 -3.4574058 -7.3294463 6.931202 5.088745 15.261378 -8.711994 -14.814831 5.385853 2.472189 33.716267 -8.35424 -13.253017 -11.155146 4.329172 -3.2629988 1.4464221 -10.652591 12.18626 6.509722 1.254185 -5.917661 -9.268039 17.471365 26.340683 9.586547 3.7318609 2.2042034 3.2097907 0.16373229 18.235329 -23.685202 -18.399706 -13.58165 5.403284 -15.81273 -7.3525224 -9.9775305 11.297899 -2.07179 13.881028 -3.7751315 22.120333 -10.218491 -9.141434 2.9083316 14.413763 3.6480696 17.62161 24.04163 -3.1288466 -11.814558 12.711813 -4.1119604 -7.5897374 1.0528166 -14.446187 2.1223733 23.653223 3.7940059 2.663049 -14.033032 17.26104 5.9683332 23.790369 3.556974 20.619864 -6.643507 11.309415 -18.584389 2.9913588 9.943475 7.4721007 11.064709	(16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexanoic acid. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA.
10814237	5.47053 5.39332 -1.8890477 -6.765906 -8.346881 -5.522948 -3.5031035 0.92992955 -0.71621716 11.463275 7.406928 -9.557943 0.8593143 8.0569515 1.8817321 -2.6724641 11.902514 -3.3998497 -10.291894 3.469185 -5.6649323 -11.764599 -10.407849 -5.2336464 -10.488319 2.5093646 2.8128023 19.56782 -3.1654325 -8.096431 -0.0043435693 1.4412963 -2.2066345 7.610962 12.344716 1.5362933 -2.4841442 8.101915 -4.2252145 3.572899 -4.1389832 2.0636609 12.313415 -3.4145389 -6.499064 -1.7192917 0.3360802 -0.43847063 -4.0136104 5.053054 7.9601946 -4.939158 5.214376 4.1765294 4.7946377 7.567444 -0.29507145 7.902423 -0.039479047 -3.2939029 8.240689 -10.916766 -1.2592602 17.097193 -5.4268193 0.57766044 4.8877454 1.4666755 6.8599277 -3.2278786 -2.421315 3.905618 -12.126559 -1.2857444 2.4537718 -4.794298 -3.9956584 9.889588 5.062038 4.6922655 -6.6840725 -2.4856937 -1.5262074 10.429525 4.405671 -7.7643085 3.4207828 -3.212635 13.70185 -3.026124 3.5271797 0.8158596 -1.2185844 4.2214518 -2.772429 5.2582364 1.0393566 0.5597826 -5.2378974 -2.3461244 4.502465 -8.301045 -10.442844 -1.1902475 1.3990704 6.2405357 -9.43629 -8.124035 -3.2797446 11.2552185 -7.151214 3.9433837 -1.8946253 -0.8844539 4.394728 -6.0481877 -0.60784024 0.5443429 6.4558654 12.588488 3.953966 4.357951 -1.9171784 -1.8086109 6.654233 -13.836028 11.535552 6.902041 -4.635337 8.881121 5.1742015 -0.21653198 -13.577608 4.0200214 10.641683 1.5313604 3.3053107 4.8117213 18.868979 6.137965 -8.838581 -0.2750188 0.82129735 8.1798 3.2422767 -16.683395 -7.4884458 5.661973 -7.9020305 0.94355947 -8.196812 -2.6197436 -10.637569 5.830303 8.713994 -2.1578963 6.1890206 9.558991 12.502384 -3.4926565 -10.289559 3.8723388 -5.06366 -8.269898 -12.082162 -1.9766434 10.328998 5.303881 -8.261894 -1.3959856 -0.1692668 7.670548 0.48934203 2.3763638 -4.484613 -5.0108786 5.7074428 12.049983 -5.802215 -3.4734242 -0.86555105 4.5003004 -9.361235 0.73918617 9.506137 3.0189643 -8.225358 2.1792932 4.358553 4.76067 9.385722 10.110006 6.1589 -8.384118 3.5799243 1.9911923 11.900016 1.4966028 4.9700265 3.7252443 -1.2864712 2.9437451 6.680154 10.909067 1.5971382 1.0684887 8.122799 -1.2433056 4.7876883 6.705239 -0.0896793 -0.53107375 -5.9190626 -11.347043 5.925081 0.30285555 -1.5890104 -6.1918225 6.5414495 3.5720887 3.9014702 1.6663117 -8.040218 3.7641044 -6.8862944 -4.4758363 -5.2663355 5.950352 -2.435896 9.799954 -0.9096896 0.41883162 1.273807 -6.5417647 5.229435 4.5651054 5.1453695 -1.8111548 -4.717889 -11.188653 -4.1843257 3.0347493 -4.3046355 0.6068548 -6.658242 -2.8608115 -2.832212 4.3601346 -6.152134 -3.3841264 5.9032445 1.2682477 -3.4895942 3.9349468 0.18600073 6.867009 7.239408 -4.2855825 1.0618355 0.20529425 -6.1801214 -3.3227139 -5.828153 -1.017595 -4.1529536 -0.7877226 3.908049 -1.346251 6.188293 -5.7588935 -4.7601995 -1.6499727 -1.5524067 10.740652 7.0891113 -0.9776794 -4.5206056 2.282088 -2.438488 -6.622923 -15.166761 0.6676902 -1.3103516 -1.023011 1.5388029 -7.437165 -11.250791 -0.6843166 11.732323 5.12889 10.182486 -1.8855853 14.382484 1.9094704 -6.0421762 -15.487541 2.3902206 -1.7229688 5.707181 7.5447946	Nigranoic acid is a tetracyclic triterpenoid that is 3,4-secocycloarta-4(28),24-(Z)-diene substituted by carboxy groups at positions 3 and 26. Isolated from Schisandra henryi and Schisandra propinqua, it exhibits cytotoxic and anti-HIV activities. It has a role as a metabolite, an antineoplastic agent and a HIV-1 reverse transcriptase inhibitor. It is a tetracyclic triterpenoid and a dicarboxylic acid.
3284	3.8294775 3.0224602 -1.3778968 -0.5663248 -2.7273343 -0.15479136 -4.5793 -0.7670592 -2.054473 3.8757136 3.1296666 -2.7468107 1.29379 0.6912832 -1.2144332 -0.7143807 3.586599 0.5375289 -3.601922 2.252113 0.30920285 0.50574845 -4.4259276 -0.34839362 -3.1410787 1.0724963 -0.6301645 5.6991663 -1.2893236 -4.2429852 0.8959189 -0.15039183 -1.5925015 3.6875837 5.5026617 -2.607674 -1.3699229 2.2287014 0.9165552 -0.0977729 -3.9765015 1.2577219 5.1214056 -1.0089895 -2.4591596 -1.0912069 -0.23615074 -0.9869884 -4.35154 0.37541646 3.933826 -1.5518808 -0.39026368 0.25772113 -0.31273133 2.5141191 0.26328468 2.1678212 -1.435767 -0.9370953 2.0917501 -3.6587448 -1.5710087 6.080505 -0.6382916 1.8483204 0.57617563 0.5569334 1.1060276 -0.25830194 -0.13508977 2.4035125 -1.8772581 -1.1040874 -0.07141178 -0.39176175 -0.6617079 5.2098875 1.2049242 4.9886928 -2.7879446 -1.4948071 -1.4141395 6.824803 0.93719316 -3.4200258 1.4064286 -1.685557 7.215308 -1.7448919 0.4366173 -1.7272363 -3.0088997 2.463568 -2.179065 3.3983893 -0.7390989 -2.1623278 -2.1788337 0.6364603 2.1216815 -2.852309 -2.9031308 -0.1897186 0.5455052 1.1939858 -1.410923 -3.7716942 -3.085598 3.952817 -1.156408 0.9170907 0.42487952 -0.05921185 4.462451 -0.24493237 0.5485196 0.059592813 1.9577365 3.012735 -0.635056 0.21474563 -1.999929 -0.47997743 2.0071738 -3.9294403 4.536579 2.2561657 1.7754395 3.0053382 1.8343744 -0.15534526 -4.8307033 2.8695931 3.6095588 0.23727873 2.0432703 0.9891662 3.4146013 1.6476617 0.24654157 0.44936892 2.2815447 1.3058959 0.8655696 -2.072674 -4.155198 4.619551 -0.08649879 0.81898916 -2.2335408 0.35095248 -0.52014387 0.4602877 1.8084986 0.15504122 0.70136595 2.6652384 2.0688283 -0.47343335 -1.8325734 0.12051141 -2.8231585 -1.227846 -3.528662 -2.8774679 4.971173 2.522472 -1.4411638 -1.176237 -2.2407308 1.7341348 1.289274 -0.55646443 -0.21666244 -0.92794216 0.04488817 1.7080998 -2.8680983 -1.222796 -0.9941522 1.1215363 -3.1890697 0.17622775 2.0740943 0.7478968 -1.2454808 0.3986069 -0.37200853 1.7157282 4.993057 3.6719644 2.3182104 -2.2008672 -1.117786 0.8327283 3.463271 0.14448857 2.1896276 1.0815986 0.8326117 0.3499474 1.1400275 2.774326 2.8405185 1.2662538 2.0355995 0.69196916 0.33727592 3.649118 0.70637316 -0.9621589 -1.0209467 -2.1007416 3.406169 0.8231621 -0.7751234 -2.0645542 2.029634 3.5940702 3.0255978 -1.9608392 -1.0917568 -1.7543987 -2.0006618 -1.6239768 -2.4071865 -1.4739504 -1.6650056 3.9372337 -1.686681 0.45624718 0.72625744 0.01968037 1.4384012 3.6687245 1.4332254 0.11705618 -1.3310823 -3.904516 -0.8621992 -1.1416931 -2.4869912 0.94274056 -4.5777407 -2.0285583 1.3502903 1.3135304 -2.2959065 -1.1118822 2.1525338 -0.023890968 1.2717763 1.7139171 0.79967386 4.0725203 1.2343231 -2.7313268 0.7796577 -2.5823276 -2.7614212 1.6422563 -2.0559654 -1.5286323 -0.3194856 -2.4967377 0.03638129 -0.51101875 3.133725 0.37096503 -1.4613683 -0.30379993 -0.71663505 5.0991654 3.505896 -2.0846636 -2.2863715 0.2871486 -2.173497 -3.5240934 -3.2721593 -4.2779284 -2.717495 -0.09023083 0.460658 -2.2802086 -2.4655411 -2.0533261 1.4705902 1.1173877 2.3238575 0.5931821 3.1751885 1.2154804 0.25507686 -4.257586 0.7735347 -0.38811842 -0.016734451 3.8182137	Ethinamate is a carbamate ester that is the 1-vinylcyclohexyl ester of carbamic acid. A short-acting sedative-hypnotic, it was formerly used to treat insomnia. It has a role as a sedative. It is a carbamate ester and a terminal acetylenic compound.
54694272	-0.9388074 3.1851556 -2.1909893 -1.3056424 0.091060326 -5.09709 -3.4151995 2.340602 -0.60822433 1.6286472 2.3965824 -4.574526 -0.09269795 2.423417 2.0077965 -0.79768217 1.646313 -0.42228723 -5.3654995 2.0771205 -2.343369 -3.2118013 -0.1498875 -3.6652753 0.3804788 0.14518207 -0.9347182 2.82313 -1.634541 -3.60375 -0.8405319 -0.998692 2.5592136 2.8231585 0.3157375 3.7162523 -0.10984022 1.6012633 1.0450379 1.4670995 -1.971213 1.7047503 -0.1822459 -2.6565416 -0.31150717 0.2897597 3.3187356 -1.4156274 -1.2264291 1.7372853 3.211338 -0.40319407 1.3653325 2.3874967 -0.06960034 -0.6424581 -2.452474 -3.1857896 -1.5815091 -0.7462142 0.18968374 -1.4652914 -0.5942136 -0.6783128 -1.9521773 1.2718499 1.3113241 2.0179892 -1.6199484 2.0177913 2.2085013 0.27146232 -1.6388489 -0.7360015 -1.9842439 -1.6989465 -3.0251198 2.2432404 4.2421045 3.9498222 1.1336005 -3.6146092 -0.23177977 0.40977037 0.11467925 -1.0481541 -0.78115183 0.75898075 2.6256318 -0.9189031 -1.223575 -2.2533348 -0.43531582 0.37767437 0.2926476 0.5192691 1.5273306 -1.7171333 -3.7216847 -0.099540606 -0.6231047 -2.8357806 -3.2903056 -1.000707 1.653376 -0.68514085 0.5176426 -1.6078349 0.99001205 0.16166776 -1.2653303 -0.8537881 -1.6754105 -1.3609223 4.397356 -1.1528559 2.2727616 0.5700887 1.363833 3.5951471 1.741121 -1.6483856 -2.9345713 -1.3494443 3.0996952 -1.6233021 3.1821835 3.2592113 -0.78044 0.711048 2.4597695 1.5229175 -4.1827483 1.2746575 3.7921815 2.4575593 -1.0535898 -2.5183969 3.0194843 3.1913562 -0.49147928 -1.0753384 -1.202661 1.4392424 5.007419 -3.6613245 -1.5702727 2.0820847 -2.8305795 0.8262515 4.363773 -2.0888355 -5.740422 0.17154597 -0.5973709 0.601176 3.8549397 0.34313166 0.5463512 -2.890199 -1.005446 -1.1587578 -0.91554916 -1.07032 4.089067 -3.180289 5.363348 1.9406892 -2.4222383 -1.7786179 0.17463139 -0.76852506 3.9183645 -0.9674822 1.237317 -0.55787253 3.2477465 1.3321819 -0.5917225 -0.0039786845 3.0173633 -1.8300337 -3.8389761 -2.1603901 1.4618354 0.06810595 -3.4629784 1.1666212 0.5746757 0.45842138 4.057808 -0.6687186 0.28199804 0.77850986 -4.136095 -0.71209097 2.1610086 -0.91581357 -0.5528178 -1.7912438 -1.5198185 -4.3347445 0.14951296 2.2888873 -0.15726216 0.7449241 2.194188 -1.8274595 3.868383 2.0894809 -1.4332671 4.3716097 0.87024784 0.5414656 3.2740242 0.19127837 -1.1331376 1.8729444 1.0518289 -1.901159 0.77158535 -3.7972555 -4.6123185 0.1786875 -3.6255217 0.12273339 2.6623495 -1.3459289 0.85170156 -2.4444358 1.2845588 5.6347775 0.08100921 -1.0793514 -1.118804 0.08902261 -0.6318076 -0.3411728 1.3809006 -0.6394573 0.5982712 -2.585247 -2.3187673 1.5070511 -0.54378456 -3.1404035 2.7989588 0.8754642 -1.2964206 0.9093477 2.1410475 2.3710713 1.509329 0.46164358 -2.1862955 0.62625206 2.0579257 -2.491515 1.0510976 -3.8938239 0.20042953 -2.5297453 -1.878758 1.8688655 -2.956731 -0.40698665 0.04875441 1.1835152 0.06961463 1.4298294 0.95780987 0.7425805 1.84777 4.9810023 4.7860694 -1.646812 2.3005438 1.8199582 -0.28817406 0.13942662 -2.9929678 -2.8981051 -0.31956655 2.779063 2.1201096 -3.108586 1.9554347 -0.07744189 1.2516644 -0.7475404 2.2693017 0.11343225 2.639369 -1.683705 1.0412117 -2.9149518 1.4899045 0.34601483 1.2388713 2.594753	3-amino-4-hydroxybenzoate is the conjugate base of 3-amino-4-hydroxybenzoic acid; major species at pH 7.3. It is a monohydroxybenzoate and an aromatic amino-acid anion. It is a conjugate base of a 3-amino-4-hydroxybenzoic acid.
3121	0.92162496 1.5951679 0.037958674 -2.4825258 -0.23901176 -1.7856691 -0.4338106 1.6485679 -3.15381 1.6596646 2.4636786 -4.9285536 0.90202546 -0.16773108 -0.93236667 -1.8360206 0.24880025 -0.33368403 -3.302591 0.7282697 -2.8632019 -2.5641277 0.14450026 -3.8800354 -0.941957 0.92566055 0.62243503 2.406767 -2.0474274 -3.305036 -0.4442759 -1.7526766 -0.5808679 3.1797106 2.03762 2.5143304 -1.0989283 3.1334326 -0.060207367 3.5706747 -1.0879797 -1.4781978 0.033512406 -1.590582 -3.521633 0.56695914 -0.292213 1.1464533 0.04171063 2.7452426 1.9259987 1.2550273 0.71330655 2.4718065 1.5054402 -0.66127354 1.3561193 -0.6278924 -0.07440664 -1.2260773 -0.85116935 -4.124494 2.1201777 4.9662776 0.38777202 2.1399662 1.1150563 -1.2026165 1.3789512 0.3582988 0.47416604 0.36557886 -3.047258 0.4402416 -1.0842172 -0.040728107 -0.87155205 2.1673512 0.1748079 0.7139673 -2.6009035 -0.31306875 0.10824862 3.3394759 1.2218418 -1.7984748 0.62686026 1.0043545 4.191538 -0.5798893 0.86381525 1.3185681 0.46328944 0.36827135 0.1684337 1.6410762 0.2682222 -0.10361814 0.74530333 0.7636432 1.4074731 1.18521 -2.075817 -1.2373043 -2.2552447 1.4878619 -1.0553932 0.83000785 -0.87433934 2.8845215 -1.7621095 -0.7319503 -3.1450047 -0.81138134 -0.5573605 -0.4115156 0.26465288 2.6614556 2.4971464 2.6492631 2.4887648 1.3373735 -1.5763845 -0.7923058 0.2041292 -2.8554451 3.2231672 4.115394 -0.66557443 1.0701433 4.277269 -0.29569378 -3.356629 2.4253142 2.8242881 -0.024391554 -0.038375527 1.0859777 6.099336 -0.15756534 -2.0837471 0.27433702 -0.5017262 2.3561497 3.645633 -4.939229 -1.1793764 1.8161929 -1.454843 1.7852045 -0.93753964 -0.52807665 -4.0659485 1.9091731 0.111008696 -0.23037724 2.9261155 2.8262541 3.6547527 -0.40423745 -3.923147 0.90897566 -1.169004 -2.972173 1.1236856 -1.6194599 3.4339845 2.4598877 -2.5932724 1.3833348 0.9271642 4.4274845 -0.035910644 1.6145992 -1.2929026 -0.4122433 5.2342887 3.4079876 -3.6209085 -5.2032185 1.5912478 -0.3528317 -2.4428926 1.4401901 3.3071995 1.5826125 -1.4964837 0.5506725 1.9453096 2.4156983 1.1237109 4.432546 -0.028034061 -1.1900294 -0.13102028 -0.08657919 1.5359147 1.693478 0.8042588 0.029025279 -1.8327354 -0.10090971 0.717941 2.1027293 -0.5414181 -1.2138364 0.8039464 0.08409527 1.30145 1.9231112 -0.9388379 0.0057130978 1.014232 -1.9855494 1.4486632 0.20608242 -2.3476036 -1.2090197 2.9187129 -1.0217994 -1.6179329 2.359983 -2.5101683 2.3302639 -5.9059653 0.83476067 -2.263923 1.161684 -2.3610325 1.5213014 0.9429325 0.76200217 -1.7767055 -2.2756405 1.3442749 0.5122297 2.7712975 -0.59524786 -1.6862283 -0.58394355 -0.6194494 0.3975045 1.1277037 -0.044603348 1.0106629 -0.89992726 0.30210498 -0.9202479 -2.5283332 0.65105623 2.4387257 0.7198015 -0.7513844 1.4744675 0.05780737 -0.99071443 2.626644 -0.85828197 -0.9817234 -0.68391526 0.9137499 -1.8111651 -1.2223775 -1.5251406 1.7157297 1.5557468 1.5912191 -1.4107474 2.8557358 -1.2502307 -0.24987586 -1.9012493 1.0120819 1.3777798 1.8738073 0.9618391 -0.992149 -0.1533292 1.5222849 -1.1009887 -3.0346298 0.28770408 0.0064897835 0.7031339 3.1670556 0.711614 0.76608 -1.4220688 1.935954 1.1541996 4.0617785 0.48586848 2.987964 -2.2296777 -0.36521333 -4.2702055 0.34710142 0.10568473 1.3487175 2.2528038	Valproic acid is a branched-chain saturated fatty acid that comprises of a propyl substituent on a pentanoic acid stem. It has a role as an anticonvulsant, a GABA agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, a teratogenic agent, a psychotropic drug, a neuroprotective agent and an antimanic drug. It is a branched-chain saturated fatty acid and a branched-chain fatty acid. It derives from a valeric acid. It is a conjugate acid of a valproate.
3083544	-3.7059069 5.5165024 -1.0047134 -6.0300255 1.5234576 -6.608905 -5.8830585 3.0473297 -6.9416037 2.2154403 10.831051 -8.508419 2.3650465 8.301844 5.2073345 -1.0095112 1.464095 -0.3962021 -12.197875 5.6928453 -7.2385964 -5.710503 -0.73873246 -7.676877 -1.2935196 0.42437643 1.660132 9.35372 -3.170028 -4.557189 1.3131249 -3.4830048 1.962179 4.549138 2.3642318 7.742387 1.8325893 3.3850024 -1.0232649 1.4493605 -3.3389904 -0.17256708 -0.50756866 -5.384599 -1.1095424 -3.8133366 8.457806 -3.8027585 -0.46918344 8.525339 7.8722906 1.7791036 3.4539354 1.9920652 0.20720547 0.026300497 -1.6022167 -1.6454425 -4.0292053 -1.2444096 -2.8721008 -1.5448308 1.1370062 3.539984 -0.9456921 1.7418417 1.9714855 0.13891903 -0.28584337 1.5924478 1.5721136 3.4933968 -3.517256 2.9766848 -4.413395 -0.2896918 -5.7864537 7.1055484 6.0581727 9.421875 -2.0753143 -3.68185 1.0384431 0.46005765 1.2181966 -4.0057697 0.1487967 -2.3410664 10.570907 -1.708535 -2.9346528 -5.4938498 -0.09383194 2.3972785 2.0432124 2.6563044 0.60600346 0.69042736 -6.088446 1.3792803 1.8033534 -4.1746964 -7.022965 -4.354802 3.7818463 0.34417892 -1.6818382 -4.5559425 1.5902859 2.005101 -6.1786256 -7.045546 -7.283163 -1.1031282 5.6428638 -4.0370364 3.6345716 2.8997486 -0.0063976166 5.450364 2.8281107 -0.041154165 -5.1642704 -1.1888874 7.702417 -8.507986 6.994127 7.1016455 -3.7483864 0.85952324 6.8888617 0.87824506 -8.7687 3.5426977 5.312223 1.6257991 -4.82351 -5.332322 6.0157394 3.776127 -3.364392 -1.9390497 -1.2912399 4.799782 10.292074 -10.615713 -1.0560387 2.8020186 -7.8192625 1.8988085 8.2930355 -3.8683064 -12.952233 3.9562511 -1.8254888 0.7333734 5.741409 1.4717871 1.7669952 -8.027586 -3.8472471 -0.06727127 -3.2183444 -5.0330667 8.977278 -2.1413167 10.17291 5.775311 -2.7436929 -4.4982543 -1.3738197 2.560707 5.591567 -2.145545 1.1614865 -4.0577245 7.0081553 1.2877537 -8.551477 -4.268051 6.495687 -1.6642991 -6.356414 -0.11905455 4.8252406 0.18687508 -5.485121 2.5271578 -0.3031007 1.6034657 5.774272 0.30361122 0.4688112 -2.74074 -4.6961007 -0.38872123 3.0534177 -0.07414976 1.0813457 -1.1653787 -0.27415442 -8.183171 3.4588146 3.7565827 0.6275521 -0.4788241 -1.4911534 -0.140912 6.159158 2.32512 -1.3082287 5.2827606 1.7247964 0.007292345 1.9513537 2.0199974 -3.5415835 4.666342 0.45604935 -3.7017832 3.1127245 -6.1504374 -6.9352713 -0.49319017 -8.70377 1.6186405 6.215164 -1.1454047 -1.532921 -0.7270646 0.99798 9.4226465 -0.46255594 -4.2080483 -0.5504041 -0.78211445 -1.1241903 -0.44483432 -0.02889641 -0.7061891 0.4241088 -2.2660773 0.09815194 -2.710866 3.080423 -0.9376184 -0.07584831 -0.9528821 -4.7621007 4.410135 1.697261 6.995974 5.7365947 1.9310576 -5.9223604 -2.100244 4.599758 -4.9229937 1.5904026 -2.9810972 -0.48991013 -4.186716 -4.7320495 1.4457803 -5.2218723 1.420427 1.8374696 2.3397722 3.9860764 3.7607188 2.342047 -3.9064896 -1.346863 6.098659 11.350648 -4.0406027 4.715945 5.4319134 3.4649472 0.86725074 -9.973383 -7.2365913 -6.3317137 8.7228 9.109414 -2.7672806 3.3135345 0.9904177 7.094022 -0.16051465 2.9089584 0.5116869 7.539073 -5.2697325 -0.039031077 -6.0236335 -0.11333173 1.0163637 1.2245388 4.339183	Arformoterol is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have R configuration. The active enantiomer of formoterol, it is administered by inhalation (generally as the tartrate salt) as a direct-acting sympathomimetic and bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema). It has a role as a bronchodilator agent, an anti-asthmatic drug and a beta-adrenergic agonist. It is a conjugate base of an arformoterol(1+). It is an enantiomer of a (S,S)-formoterol.
70678801	-0.006581393 5.482059 -2.120969 0.24398138 -1.0492947 -7.095124 -6.0883603 -0.81099683 0.7961892 2.7987554 2.4999387 -1.4433601 0.24426933 8.234397 4.285206 1.8301957 5.9533134 0.97542465 -7.444414 5.636332 -2.5385232 -3.6302166 -3.5123103 -4.1576843 -1.845938 -1.254338 -0.6163478 8.963439 -1.8487263 -2.5534446 0.41386107 -1.8743246 1.379399 2.5060449 5.4488935 -0.9361326 0.6828535 5.2069736 -1.910025 -1.6763775 -1.982653 3.0455284 2.8274484 -2.9091723 1.3850337 -6.1672397 4.029676 -1.735624 1.1671432 5.5625024 5.3201065 -3.8213046 5.2929487 0.5207729 2.2799962 -0.20420855 -4.203764 -0.56600535 -3.9029865 0.4305297 -1.3864566 -0.33466974 -2.982792 6.1857276 -2.443699 0.9518722 -1.4857819 0.92537284 0.64954364 -0.12647972 -1.7061341 4.253349 -3.9143093 -0.36910218 0.8164114 -2.6488416 -9.049537 6.7181025 5.359372 7.158027 -0.9533 0.65446657 0.27138078 4.38527 -1.5398381 -4.3142376 3.1998744 -5.1655693 8.323756 -3.215906 -0.55608 -1.3940421 -2.3352306 2.0465136 -2.3370607 1.2700745 -0.13215044 1.4722773 -3.4655416 -3.2752473 0.8615235 -6.33218 -7.90101 -1.2447798 6.006601 2.2661893 -1.1319914 -7.1952424 -1.5510174 3.8273442 -1.4972928 -2.690545 -0.79365474 -1.1694007 8.975614 -6.882168 2.7012703 3.378667 4.837381 5.7192416 1.4494975 1.5461373 -2.7445025 -0.49565238 8.22655 -9.949618 9.048293 3.6436057 -1.598758 5.6809916 4.915865 0.7004225 -9.062392 4.5540237 9.717869 4.0091825 0.6789585 -2.9198787 3.3746853 9.496861 -4.8799543 -0.44431645 -0.59399116 3.0725677 6.883022 -4.498418 -1.3072972 2.4202764 -6.9392543 3.3779733 2.6258647 -0.7879775 -11.524777 1.279418 0.5502211 -1.70554 5.9705334 0.45091224 4.6584024 -6.202404 -5.8416038 3.1873877 -3.1583004 -3.6555061 0.3973261 -3.5477698 8.487251 5.4834733 -5.1161313 -1.6836674 -0.9466951 4.0415883 3.143433 1.2078481 -0.6730417 -2.3669324 0.3064966 6.160919 -3.4011388 -0.12100752 3.3315551 1.0695198 -5.9895935 -2.723441 3.4737983 -4.642364 -6.313546 2.4452698 -0.15781385 1.4783021 6.997937 2.1416395 0.8135037 0.24315093 -2.1358798 0.07659574 5.0819125 -1.1002015 0.3983088 2.4624226 4.29359 -7.653451 4.2616115 3.8554032 2.2773688 2.1520348 0.8540343 0.4390493 3.0051243 5.3030014 -1.3252367 2.8935902 0.23761034 -3.4409544 3.3686488 3.8679543 -0.32516935 -0.354115 -2.1302009 -2.4501944 2.7027333 -5.595405 -2.3060234 -1.6088624 -5.328808 -3.7783012 -0.13526163 -1.9051511 3.229224 0.27888152 3.7065845 4.3450365 4.046011 -0.66946876 -0.0950031 1.9891225 0.3612352 1.2498373 -3.3688252 -1.8606517 0.044778205 -4.943464 -3.2897778 -0.26751888 -1.4413023 -2.9140618 2.006412 1.9534855 -2.1674373 -1.5682151 1.7912585 5.1118336 0.41948763 1.2900559 -2.1111388 1.2852645 3.3781247 -8.205045 1.5283597 -0.7678177 -2.769411 -0.5472815 -5.2772365 -2.4305918 -8.625022 -0.82011795 -0.9324875 0.2938221 4.1270094 2.4142823 1.705533 -4.9580884 -0.8175799 9.953089 7.734765 -5.231756 1.8678373 1.4986366 -1.7530245 -3.6534357 -9.45634 -5.930382 -5.6741643 5.0278087 2.4098413 -7.5917478 0.66402656 -1.5090289 6.800088 0.87390643 1.9922734 -0.25909775 9.854035 -1.7602111 0.2747448 -6.5391316 0.500789 -3.1426356 2.3064876 3.7314017	Fumigaclavine A(1+) is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine A; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine A.
182203	-1.1699545 3.5209854 -4.132599 0.49627706 -4.3694506 -2.1725154 -4.600775 2.4693613 -2.4327726 4.0004134 2.8379307 -5.1133995 1.6262585 10.764905 0.2863511 -0.8118725 9.6876955 2.3006048 -8.718525 2.7637446 -5.8624535 -1.1457065 -3.3915417 -7.7129827 -4.398134 -1.9743686 1.4977322 10.974611 -4.9353094 -2.1286893 -2.1986036 -0.66176057 3.9846084 6.097214 4.7672157 3.1066067 2.613977 0.15204906 -3.0806513 0.07601658 0.7322837 0.065469146 1.5624003 -3.5248587 -2.7906942 -3.2278843 6.1535635 -1.0590564 1.035835 2.4236627 4.8791933 -1.6370562 3.7782617 3.2900255 -2.127617 1.7945279 -2.2138443 -2.4192634 -3.7373376 -0.9732688 1.1962703 0.8217713 -1.3928784 7.246286 -0.9910535 0.06085044 1.185071 3.4831338 2.8938637 0.039944604 -0.7206982 4.374271 -4.2973595 -1.2738043 1.6503345 -2.3459427 -5.3329988 9.375418 8.348005 7.446005 0.14683267 -4.278396 3.6011395 6.3965535 -0.6017245 -1.7999146 4.4451313 -2.0682518 9.166831 -5.1985345 -1.680006 -3.5594313 1.3191754 2.8770998 -3.00075 5.6341634 -0.9683661 0.8628958 -3.5473487 0.8353799 -1.665501 -4.2961864 -7.270429 -1.5231813 6.300662 1.7400452 0.6566664 -3.303292 0.047378317 7.268594 -3.2671525 -6.208207 -7.1597733 -3.3611298 6.1534357 -4.967322 1.8890667 -0.7703767 5.2673106 7.917014 0.50789607 -1.2608852 -7.0351157 -3.018425 7.9876504 -9.099558 8.553403 2.9102755 1.0394104 7.6026134 6.509469 -5.331028 -10.821399 4.429327 9.979947 1.7692299 1.3803285 -0.8418223 4.0206723 7.707802 -4.6891356 -3.862077 2.0960326 8.406706 9.575772 -3.637329 -2.8856418 5.503595 -7.7164397 1.5564275 3.2031596 -2.443844 -16.623568 3.0458527 0.08470781 -2.8901303 4.574486 2.8517578 4.6028714 -7.983593 -2.2986176 3.4216962 -9.962494 -5.062183 -0.05848985 -3.850411 9.643776 6.9205384 -2.5866153 -5.8602915 -3.7465003 2.1803663 5.6611958 -4.4178267 1.9557514 -5.37665 3.5308733 4.8135915 -3.655999 4.625331 6.301456 -1.7577195 -2.62154 -2.5185575 7.0385504 -6.5602994 -4.865155 4.428871 1.7819417 -0.76235944 9.27277 1.5080583 2.4919107 -3.7214007 -3.1978538 4.687988 3.270676 -2.8089263 0.11005193 1.5825102 2.153901 -8.376343 4.5667624 3.050467 -0.55893224 3.5766473 1.4241109 -5.834546 3.2347903 1.8694911 3.5506232 6.536069 2.3698266 0.99846774 7.52663 2.174756 1.0815 -0.14467937 -2.5030725 0.15035246 5.5044928 -9.576943 -4.525326 -3.353368 -10.762196 -3.2322602 3.1620963 -5.2931256 0.34108618 -2.6244385 -0.60980034 3.633091 5.3684077 -1.3692707 -0.7269922 -0.59041965 2.1228044 -0.3146724 2.6780512 -2.7615542 2.0590065 -6.2329483 -2.9125772 -2.1498046 -2.397222 -1.5848426 2.875064 0.7793273 -3.2103698 2.8971064 7.6760874 7.4321003 2.901844 1.1001565 -5.5943274 2.914271 5.8539457 -8.666701 0.32251114 -4.546197 -3.059357 -1.8421943 -10.333206 -0.59608847 -10.356299 0.093330905 0.2367855 0.6861387 4.412822 4.8166013 1.1535914 -4.106782 -1.0560772 8.713314 8.170466 -7.0083504 1.1221471 5.229993 -2.8177323 -6.955705 -14.460927 -6.229542 -10.829038 4.4049563 3.9463577 -5.9362364 -2.4418907 -1.2003362 9.281448 1.1617764 0.82052755 -0.54539746 12.424859 -1.9990718 0.7643019 -4.8407555 3.178166 1.955396 -0.9725958 3.7730253	Deoxybrevianamide E is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a 1,1-dimethylallyl group. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It derives from a brevianamide F.
3006531	-0.5634797 7.3163314 -4.6753316 -1.2888427 4.6290646 -8.223181 -13.745276 0.6221665 -6.441708 6.7512264 5.407576 -8.747171 3.2700653 1.1172533 1.8907397 -5.74663 3.9263706 0.039174974 -16.509344 4.6998057 1.1128652 0.86792433 -2.947074 -7.567361 0.07376036 1.4171059 -2.5038958 7.2608786 -3.6374168 -11.047679 -1.4961779 -0.20880947 2.5203075 7.673935 4.4040213 0.6591505 -2.0709887 3.955692 5.5215282 -1.0304862 -4.916018 2.7620313 0.866692 -1.3958824 -8.877991 -2.7997694 5.859737 -4.0500803 -4.4611154 0.25182974 8.807897 0.11199032 2.7340598 3.9871154 -4.5729737 -1.2455833 -0.89381045 -6.5767546 -5.78774 -5.3242145 -1.0486816 -2.8115623 1.8001077 4.9935613 -5.121957 5.2729087 -0.2670293 2.549652 -7.6270504 8.205779 3.169161 5.8458495 -8.985042 -1.126502 -7.9438367 0.8051651 -5.032891 1.3955575 6.2046905 12.324021 1.2055359 -2.5963922 -3.6662388 9.269306 -3.717148 -3.4375 1.5421004 -1.9697214 5.7784276 1.5706608 -4.599065 -8.2562275 -2.7663488 4.042018 0.7901955 -1.356132 0.8823978 -4.7780046 -7.6342034 2.0881505 2.7604752 -0.38610098 -3.4371486 0.2733777 1.3899302 1.0428116 5.663886 -2.2579246 -0.23449185 3.3750756 -2.54548 -2.7832713 -6.405946 -4.6634145 8.001103 -3.5159626 6.9097915 3.763007 1.3033483 7.980131 2.4002779 -6.939108 -3.6672857 -0.2346858 6.7185946 -4.835721 9.871767 4.6663175 0.67467046 2.3088608 7.3344727 -1.4151189 -5.5066285 5.6784687 5.4505434 0.5411995 -6.0723696 -4.384762 1.8400508 4.5033517 0.7977399 -1.4367955 5.9095364 3.0850127 12.188232 -5.06538 -5.682769 6.1587105 -10.962444 1.493596 9.321316 -5.892803 -7.551708 2.3341987 -1.5609603 1.4707679 1.665881 2.397541 -0.47163224 -6.512287 -2.2254288 -2.476339 -1.7964717 -1.7117403 6.1117644 -6.1948843 15.418417 7.761921 -0.69915336 -6.363706 -6.5990214 -1.934152 9.793028 -3.2369375 7.7595425 -5.2289724 8.305574 -2.0868962 -8.303114 -4.786125 8.287147 -2.262353 -2.2879393 -7.541401 6.278369 2.93396 -11.159964 -0.5031381 2.4863126 0.6010744 14.805544 -1.2065078 -3.908515 -4.2966366 -8.910006 -0.9829893 1.2460163 -0.24903499 4.8744006 -2.8762662 0.7329114 -11.676175 1.109177 1.5528634 0.72989213 -2.2696092 2.2449253 -3.0242977 9.907517 1.7180718 -3.4434686 13.524723 2.6974993 3.35555 8.030502 6.2311416 -3.8728511 9.248813 2.1566398 -1.8880367 4.9546785 -10.0311775 -6.2061357 -3.8298395 -10.472272 4.370709 4.1079407 -8.279471 0.9075403 0.85232794 2.0967135 13.622075 -3.5618014 -1.2486492 -3.2197216 5.157277 -0.82383615 -0.9539858 2.6485233 -2.5360725 5.2877927 -5.564557 -1.8027831 1.3587892 -4.876384 -4.9433413 6.1314707 -2.6594534 -4.0653625 4.958842 2.247514 6.1450715 6.691674 1.6394696 -2.4272087 5.5458784 5.5076475 -9.84206 3.1046517 -9.655776 -1.6947062 -4.696166 -7.806512 -1.5671809 -0.5154957 -2.3756669 4.0407624 8.699246 3.4071295 4.213271 0.7096653 -0.6999372 6.564466 14.375905 11.339848 -6.5672836 5.5063353 9.628568 -1.0843037 -2.3858511 -6.7581334 -11.530276 -7.074262 4.0934386 2.7521834 -1.5528164 5.753715 -2.0333889 1.3957849 -3.8107395 7.849831 3.4685483 4.929316 -1.0814173 3.390741 -7.2794976 2.9691257 6.2197986 3.1818435 4.836121	U0126 is an aryl sulfide that is (2Z,3Z)-bis[amino(sulfanyl)methylidene]butanedinitrile in which the sulfanyl hydrogens are replaced by 2-aminophenyl groups. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, an antioxidant, an osteogenesis regulator and a vasoconstrictor agent. It is an enamine, an aryl sulfide, a substituted aniline and a dinitrile.
124079406	3.1349301 7.410576 -0.39755273 -4.0233526 -3.340063 -7.277701 -5.078686 1.8651433 -3.367863 4.9402466 5.632342 -5.2808213 0.9482136 5.275563 1.3374677 0.5943225 4.7414217 0.3503079 -11.448824 5.2209406 -4.3337893 -6.0688252 -3.289574 -7.5105743 -6.748989 3.55545 3.7858033 11.266855 -2.394442 -4.9073315 0.43933946 -2.3311605 -1.819329 6.415099 11.61863 3.6948621 -0.85978127 4.722939 -3.1676595 1.7408749 -2.4046664 -2.3093712 1.5638732 -0.46525338 -5.4152527 0.1041553 -0.02167213 1.2060065 -1.6763868 5.2490816 6.0123343 0.26975054 4.1067853 1.5351218 2.7416804 -0.83871293 -0.43983883 3.8180027 0.5386361 -3.8109174 1.3740892 -6.1741185 0.38619956 9.773425 -0.9604775 -0.6989898 2.902144 2.213585 2.4413009 -5.82106 2.2111056 4.8786473 -5.8466983 0.9602437 -1.4546305 -0.6827124 -6.1830845 7.0283747 3.1105032 3.649731 -5.519647 -1.1619195 1.3440859 6.660293 1.8421088 -5.442032 -0.15786685 -1.5686188 9.776872 -4.4558063 1.1107153 -0.6962284 2.3401015 0.4669895 -2.1378508 2.1716335 -1.4534256 -0.7150773 -2.1781197 -0.092931464 4.8784313 -2.327753 -5.8437567 -3.4333956 2.396789 2.7288496 -4.965997 1.62015 -0.26532924 4.9851847 -4.8969407 -2.0216749 -4.1099696 -2.9640846 3.4681516 -3.4958646 -4.35429 5.6507373 5.254813 6.2141 5.7474217 1.7488238 -1.7003994 0.5508254 4.628619 -10.283049 8.397642 8.123527 -6.612782 3.6400688 5.1262503 -0.8709366 -6.9986115 3.0483217 7.011881 -2.6785681 1.7344801 0.64507437 8.876817 3.2210622 -1.6807292 0.84913075 0.79604363 4.5466 5.879441 -8.553858 -4.5582895 6.345743 -5.0056715 0.043783665 -1.1154904 -1.231349 -7.6418405 2.8471565 1.1316732 -0.82009923 3.957597 6.2379246 7.7606945 -3.4143765 -8.2503805 2.7224371 -0.8571123 -4.3468847 0.3557682 -0.47791702 7.1588902 5.78422 -3.3704033 0.77608633 -1.8282213 7.3197937 0.37768254 0.7679104 -2.8812735 -0.105513915 7.3175907 5.7814546 -3.5621634 -3.3009386 -0.23686051 -0.3191489 -7.079561 1.2615587 4.135597 0.96297145 -2.4131107 -2.9005127 2.887443 4.0502496 4.4712243 7.577525 1.9097159 -3.0760283 2.3380136 4.9763846 5.75676 1.2843286 3.4275413 2.503545 1.8729951 2.800295 2.6892622 2.0864966 3.0835762 -1.9847164 0.80752146 -3.6858919 3.064392 -0.22177897 2.3879192 0.40377975 0.75256616 -4.1734023 1.942766 0.88176423 -0.045932755 -3.4953697 2.6348214 -3.092865 -0.22010155 1.390996 -2.2250195 3.4777975 -7.9862337 0.014036531 -6.4640193 2.2908955 -2.4060562 5.021006 2.5220623 1.1435263 0.6855027 -0.58019507 2.0258849 -2.441549 4.639179 -1.3041127 -5.465441 -5.8891745 -3.9403276 -1.2995657 0.31785005 -1.4540099 2.6729202 2.1362238 -3.5401611 -0.9431073 -3.4756792 1.349725 5.709039 1.3903368 -1.2703239 4.2123747 2.0114095 -1.0791866 6.49178 -3.8673885 -3.820579 0.12280476 0.123885766 -2.221296 -3.0107224 -2.2457774 -1.1932493 1.5987407 6.543831 -2.4733078 4.832925 -1.8788514 -1.8348132 -1.9208691 -2.159174 0.9998758 3.7164688 6.6230206 -0.23388016 -1.5890411 1.2075987 -3.1962106 -5.6522517 2.485593 0.075156614 1.8495299 3.7259686 -0.65666914 -4.39842 -1.4744359 5.5063443 4.361052 1.4522682 -1.6455199 6.3147507 -3.0705924 -1.6918828 -6.1575885 1.0913608 -0.4875688 2.1574926 2.9330661	TX-1875 is a semisynthetic derivative obtained by alkaline hydrolysis of the macrocyclic lactone ring of brefeldin A. It is a secondary allylic alcohol, a triol, an alpha,beta-unsaturated monocarboxylic acid, a 4-hydroxy monocarboxylic acid, an alicyclic compound and a semisynthetic derivative. It derives from a brefeldin A.
50982919	-2.7672224 7.174619 -1.9428818 -5.2268295 3.4941535 -5.780755 -8.931562 4.342375 -6.1652713 1.3984098 5.8997254 -4.80318 0.8784658 2.6159031 2.1071043 -2.8557403 1.5173577 0.4760039 -11.989201 5.5504007 -8.041301 -4.885995 -1.0764523 -8.442115 -0.7647588 2.0034313 2.4909673 5.770093 -1.0162649 -5.198076 -1.4051303 -3.530872 3.4460697 4.9811215 -0.7171509 7.2646823 5.0713444 4.3848906 -1.8152682 2.075667 -5.756816 -0.8108787 2.202466 -4.663293 -5.898207 -3.015743 6.672498 -3.6767454 -2.3923764 5.3913164 7.3564053 3.4722617 4.7117105 2.8788185 -0.80536187 -0.84766376 0.6003547 -3.415184 -5.04028 -2.0968964 0.56038237 0.7791337 3.331927 2.0985973 -0.24975231 2.2067084 0.8601397 1.0842819 -1.4560916 3.737434 0.23722255 6.679496 -2.7195966 1.6743045 -2.532197 -0.59497917 -1.3715531 4.1144276 6.8186255 7.039066 0.33686078 -4.369312 -0.22424647 0.053947054 -0.7442572 -4.152772 1.7749716 -0.5359283 10.0859 -0.65137726 -1.9491559 -6.6121407 1.1242102 3.3726528 1.3531278 3.0414562 -1.2639043 -0.044596054 -7.3668494 1.9392625 0.72234017 -1.691253 -6.4757586 -4.320162 2.591712 0.8354676 -0.6619026 -2.2222617 1.505294 2.4543455 -3.8921049 -6.6124954 -4.8474503 -2.271362 5.4693937 -5.1987495 3.2189453 3.436847 -2.4215143 5.934097 2.5891433 -3.2388372 -6.032054 -0.7088806 6.0598397 -6.253176 5.2977095 5.8152733 -0.017204538 3.1331148 8.391166 -0.37616608 -8.19059 4.7034674 7.770093 1.5658907 -4.1251545 -4.8611674 4.9045696 3.790969 -1.5866616 -0.7200374 0.62490064 5.3203974 9.050355 -11.499893 -2.1361206 3.5256286 -8.584386 2.0495777 8.800712 -4.9075823 -9.689341 3.601082 -1.8259683 -0.47286534 7.8522043 1.5517931 1.031633 -8.0570135 -2.889753 -2.284926 -5.179307 -4.9003396 5.3404555 -3.737599 10.774221 3.342475 -3.6875026 -2.503235 -3.6153572 -1.388001 8.2071295 -2.399587 4.216798 -5.180249 6.77862 0.40043122 -9.105034 -4.299637 9.594363 -0.20674695 -5.503167 0.19016263 7.0712657 3.125799 -6.155203 2.128548 -0.64078623 1.9285309 8.067586 0.7967495 -1.8504851 -4.3069153 -5.5147524 -2.2236629 3.23742 0.29185092 -0.80013925 -1.3060665 1.0948771 -8.844091 3.387964 2.7772477 -7.150881e-05 -0.5685704 -0.8495592 -0.7813967 6.489222 2.5378783 -1.8095512 7.8519974 3.1713667 0.95223796 5.209148 1.7620916 -6.5911613 1.6113375 -1.6571255 -2.7884138 4.710187 -5.3610325 -6.1817904 -1.1915505 -8.092871 1.1121079 4.997529 -1.4078804 0.45385343 -1.4298698 1.3232878 8.690215 -0.33598754 -3.0347676 -0.59897566 0.48413455 -0.48600608 1.4825696 1.1466188 1.0721476 1.287192 -3.849958 -2.089926 1.5769621 1.2151045 -2.4089155 2.9419782 -0.20492725 -5.710399 4.3923054 4.6108956 6.59358 4.8259625 -1.2831136 -7.394787 -2.7263694 6.499166 -4.6837945 1.7596743 -5.7497554 -0.7729798 -3.7993991 -4.2982345 3.3039784 -5.5630193 -1.7811644 -0.0018135905 1.9058595 3.3381617 1.8631523 2.743175 -1.4035463 1.7354255 7.1746564 12.593042 -4.5225134 1.514851 3.3357184 -0.84429586 -0.26802742 -7.932039 -6.0130353 -4.6738753 6.1499295 5.6749773 -0.75079954 3.4149 -0.014745183 5.275514 -2.6819837 4.6135874 1.3562937 6.6627474 -3.8958082 2.3376815 -6.2313576 2.3064075 3.3693712 1.8048003 4.9309263	2-{[2-(2-chlorophenyl)-2-hydroxyethyl]amino}-N-[(2-fluorophenyl)methyl]acetamide is a secondary carboxamide that is 2-amino-1-(2-chlorophenyl)ethanol in which one of the amino hydrogens is substituted by a 2-[(2-fluorobenzyl)amino]-2-oxoethyl group. It is a monofluorobenzene, a member of monochlorobenzenes, a secondary alcohol, a secondary carboxamide and a secondary amino compound.
135440066	-0.9612217 17.123922 0.07414872 -4.0902963 -1.9722872 -22.835743 -6.8641133 8.029168 4.644203 4.8444686 9.312481 -15.68831 -5.0644317 14.617757 -0.013895616 -4.9165764 2.688342 -0.8590443 -28.87771 11.914735 -18.285713 -15.087657 -14.057134 -13.145499 -11.550291 5.339901 1.7113401 13.446689 -5.141839 -14.659562 -0.93998057 -8.039936 3.2699006 14.664149 16.999529 6.6737266 -1.1582556 10.498337 -4.494733 3.299967 -9.216661 1.8229961 -1.8372824 -6.4802485 -11.312993 -0.7860112 5.6261015 3.3438818 -1.8466607 11.607314 16.7462 -2.494493 9.231584 7.6602325 10.527306 -3.37912 1.1583076 -1.0502436 -11.674483 -4.3504534 1.8459442 -6.4901595 4.7509794 11.856305 -5.669028 0.5770916 6.695086 5.86846 1.6167667 -2.3828688 2.796893 8.701916 -14.980795 0.61506724 -5.2528687 -4.1549335 -15.469787 13.085637 7.116669 12.257692 -8.306537 -14.713581 0.6557784 7.3901014 1.6099496 -6.4385967 11.499313 8.799025 15.212459 -7.2570953 -5.7086926 -4.8381605 0.81653106 2.4686096 -6.2274246 8.279783 6.7039866 -1.3305231 -3.6262226 0.42500794 7.9557037 -1.9656503 -16.906847 -4.755551 7.312678 -1.8085214 1.7276775 -2.335054 -0.47694805 12.023304 -9.566853 -6.348322 -8.381291 -4.5336366 20.82617 -7.425886 1.081106 1.2392817 13.26438 11.524782 11.773352 0.48006797 -22.557796 -3.2200482 11.338552 -18.618465 23.710451 16.140461 -5.0860987 11.897997 10.662181 1.5735636 -19.754711 13.474444 26.369854 1.9220831 5.7712116 -1.963128 22.101141 12.368557 -3.5998435 -5.646718 3.0503078 13.479187 25.932673 -11.2813015 -5.2921095 20.794575 -13.700531 2.6253004 12.189528 2.3998816 -27.143248 -0.025204746 -1.3984547 2.7307334 21.18483 12.689945 16.124233 -10.560151 -15.627353 1.7292627 -17.278082 -8.922823 8.587347 -12.484522 30.544882 9.365141 -12.062888 0.6431562 3.4269617 9.367458 11.737253 -6.923877 -0.58508366 -4.763624 18.4058 13.410457 -2.9059951 -5.676228 0.061078757 -0.34363955 -11.842792 -1.1744877 10.82133 -6.3307543 -2.9723008 2.233477 7.368788 1.6263998 18.08665 11.251068 1.2586343 -2.4394412 -6.869308 5.8239436 3.370176 0.43312678 -1.6847636 -2.2684145 -2.5861688 -7.880772 9.182058 14.273168 8.595254 3.5441604 1.0742155 -4.259758 9.020748 8.441737 4.9432406 2.5641575 -0.955914 3.9137373 2.6448061 8.976432 -2.7980323 3.3752003 3.6993296 -5.345358 1.0137999 -15.953439 -7.3853474 3.3841605 -18.88989 -9.106889 -2.6272135 -5.2367883 -2.7418473 0.8308056 -1.288696 10.739485 -1.3578434 -2.4576879 2.0752866 -3.3717344 13.0348835 -1.3080853 -4.1970544 -4.0615196 4.0773816 -10.049039 -4.99215 -4.4264197 10.503651 -3.2701845 3.1011949 -2.3891473 -3.5698984 2.2992945 14.199988 8.922189 1.7021698 9.633943 -2.273876 6.87858 6.5486054 -17.733685 -4.0894136 -2.7842526 -1.2076756 -8.081741 -6.1701775 1.1161612 -4.192675 0.20120826 3.0473905 2.3607547 11.517441 -1.6471394 2.3144417 1.2188258 1.7877517 4.3236623 23.362888 6.433753 5.2844696 -6.568336 -0.60736275 0.4422899 -6.3555865 -8.982611 -7.081381 5.396575 15.782626 -9.254494 -4.723015 -2.8464208 13.11057 -1.0358523 9.600034 -3.9861398 23.452206 -11.997582 1.405265 -16.430061 -5.385457 0.060438454 6.1297517 8.345395	5,10-methylenetetrahydromethanopterin(3-) is trianion of 5,10-methylenetetrahydromethanopterin arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,10-methylenetetrahydromethanopterin.
58271398	0.97546756 3.5980735 1.036161 -6.801985 1.2400427 -4.9603114 -1.0394619 5.6559844 -4.2219596 3.1570172 2.859337 -8.84073 -0.9003148 -2.5199816 -1.654727 -4.0218434 -1.4975659 3.5007157 -7.6287966 0.733186 -5.5514503 -4.391221 -1.213722 -12.175957 -2.2260227 6.957925 1.4169059 7.006856 -5.2193213 -5.0674133 0.34462303 -4.0297284 -0.31347394 6.0303273 5.787738 5.739863 -4.5759044 12.355381 -2.8130894 6.8531156 -3.19092 -6.928306 -0.31112736 -1.2489532 -9.5348 0.63591915 -2.5923977 3.7361174 -0.7200598 7.1740246 4.899447 3.236901 4.62585 4.866637 4.02357 -5.7445917 2.0035725 -0.3861444 1.1331174 -3.222579 -1.612483 -10.004858 2.671196 10.43202 4.367656 0.09576321 -0.030336611 -1.3647082 2.0932875 -1.6096888 0.6751069 -0.14302196 -3.745967 5.5462403 -2.5821507 -0.4110093 -0.7481649 5.528194 1.2456833 1.3887277 -6.484827 -2.7819638 0.56449854 4.9936557 2.4688346 -1.2906107 3.3455403 3.7926347 10.560508 -4.122802 1.333521 5.2150292 4.5660286 -0.90966845 1.1344097 -0.8552549 0.11091235 -0.7524304 2.929708 6.1883545 4.6695557 4.3192854 -5.662988 -2.2565637 -6.5873556 4.5125055 -0.19149908 3.318069 3.0903609 7.653579 -4.506304 4.4090953 -7.0005975 -1.7269397 1.520823 -2.3090596 -0.91308093 3.961768 4.2317467 9.106317 9.129125 4.514824 -7.585172 -0.4779273 1.8423958 -10.479548 6.080283 9.302115 -1.160265 3.8720489 9.881769 -5.513525 -3.9662213 3.1584227 6.1793604 -2.5451741 3.2679393 2.619205 13.704775 -1.4178344 -7.144208 1.1172502 1.0087047 5.669448 10.043325 -13.370992 -5.0979853 9.056731 -7.1133485 2.495234 3.5872676 -1.040957 -6.677814 3.080552 -4.217456 3.6507583 7.0308633 9.451334 12.851567 0.027870618 -9.369751 1.6442621 -4.792836 -6.667207 6.02438 0.40454063 7.124206 7.1907306 -4.0059648 6.2803926 3.1374214 7.2738924 -0.2655763 0.058112837 -2.5072987 -1.0693198 12.36558 5.6572943 -11.120293 -12.214687 1.5084904 -0.24638075 -5.620715 1.9023981 6.5931273 4.5262403 -1.982969 0.77363896 5.0060797 7.9743986 3.5316293 11.199494 -3.1488528 -0.11147794 -1.3544248 2.4463825 1.4801685 6.1017857 4.369902 0.8184562 -6.5611362 -0.7239348 3.548323 4.682163 1.9005861 -7.6965375 0.70355135 0.11409512 0.9228928 1.4303423 -1.9554623 0.26766 3.3636472 -8.370608 0.58819366 -1.6721135 -7.521132 -1.4320384 8.312181 -4.218999 -3.1152635 5.1309676 -4.3581247 5.251679 -16.139696 1.0180349 -4.5545535 2.7392797 -5.652075 6.659037 -0.28035477 1.609315 -5.344243 -3.8916388 0.8510842 -0.21407837 9.93035 0.8689541 -4.3026714 0.74196756 -0.8173531 -3.1698852 1.8927386 -2.2883584 4.796319 2.2814343 1.3820958 -2.6458824 -4.307457 5.524727 6.7024374 -0.47853738 -1.3722111 3.1524808 0.5955169 -3.0552604 6.3919864 -7.085552 -6.2290096 -3.2334797 0.8450652 -6.3479013 0.043004863 -2.9752471 4.4826984 0.42354298 2.2826567 -5.945622 6.810956 -3.706694 -4.5459094 -2.4751747 1.3438995 2.4432425 2.912001 9.98094 -3.8278484 -4.4436846 4.651841 -3.8926313 -5.728822 -0.7095866 -1.1655664 -3.0863338 8.115198 1.3472868 0.31583956 0.11708172 6.534479 4.4810114 6.9854665 1.3620474 5.894182 -0.9008372 1.8251299 -8.5608225 4.9411073 -0.5219622 5.4391685 5.6498775	12,18-dihydroxyoctadecanoic acid is a long-chain fatty acid that is octadecanoic (stearic) acid substituted at positions 12 and 18 by hydroxy groups. It is an omega-hydroxy fatty acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 12,18-dihydroxyoctadecanoate.
5461154	-0.86851674 2.469129 -0.93445164 -5.2230697 0.8013534 -9.17069 -4.213901 2.5213437 -2.6519775 1.9986575 9.953435 -8.232788 4.565038 8.454126 7.762539 0.37937307 5.46661 0.84743154 -11.280333 5.3941283 -3.303074 -7.0488114 2.1084714 -7.9763327 1.7468315 -1.0550443 2.8119793 9.409245 -3.7095544 -2.1816018 -1.0297605 -2.2486653 3.3562362 4.1457524 1.6723042 4.056943 3.0111642 2.239859 1.5082427 -0.8157382 -2.1618755 0.7079697 -0.16918646 -6.659827 1.7607079 -0.7865796 7.3900814 -3.564136 1.4190857 7.261456 6.436006 1.4019979 1.1903191 3.0429683 -2.5405498 2.3291416 -8.340158 -1.8060628 -0.8123752 -1.3796564 -3.1598415 -2.2160192 -0.88822997 1.4988413 -0.996941 -1.1114447 1.3242582 1.3676207 -1.2403275 3.1767943 5.41175 -0.5417578 -2.2720819 0.73028415 -3.9793544 -5.7591333 -8.139556 9.19797 8.536473 7.739754 1.7457569 -4.251652 -1.0329317 -0.048348136 1.1737974 -2.3554788 -2.7213042 -2.9911852 9.264828 -3.1323333 -1.0178571 -6.0017457 0.3259049 1.2610382 1.6368433 0.8450179 2.180845 0.1804808 -8.004897 0.46698374 2.8221788 -7.0658793 -7.541132 -1.9237217 3.6557055 1.4724753 -1.7740203 -4.0363398 2.6724617 -2.9463944 -3.8201363 -2.4576697 -3.4111211 -1.3917452 6.613412 -4.23461 1.3487599 0.06257469 1.3542572 7.57998 4.347929 -1.0187436 -3.96711 -3.157964 7.915134 -6.74889 4.1763196 6.261627 -4.5680714 1.5968837 1.7616361 -0.16971102 -9.128433 -2.209863 8.800261 5.8209696 -2.5493221 -5.252101 5.823539 6.855177 -2.6693883 -0.32894632 -1.6381274 4.0416074 9.462302 -9.860436 -2.6237133 0.6398877 -5.597819 0.8777081 7.1786823 -2.9299219 -13.242455 3.345015 -2.8784356 3.15801 4.9172497 1.4550818 -0.4266209 -7.504101 -3.2387092 0.7058717 0.83132404 -3.329773 8.298847 -2.4992082 10.5708275 5.053551 -2.420172 -5.5013266 -1.4241462 3.71951 6.262779 -0.78614616 1.1398032 -0.63435817 4.755834 0.4285419 -4.326616 3.4590063 5.400178 -3.7899294 -10.54606 -3.5470366 3.4944828 -2.6740053 -6.8500443 1.7623427 -2.3003654 2.7408051 6.1015472 0.6257847 1.9525073 0.38846123 -6.172971 1.2428961 6.984824 -3.037287 -0.45756152 -1.6173214 1.8080783 -7.758963 3.0222752 2.5461814 -2.709579 -2.5597222 -0.14931475 -3.079074 6.1699386 1.4171371 -1.0328492 6.340714 1.5034481 -1.8472043 4.3167715 -0.32015336 -1.8439615 2.0296419 -0.06692829 -3.61444 2.259589 -4.2980337 -6.794215 -0.27138227 -6.38763 0.060479183 4.5307 -0.98747694 0.66077685 -3.9239795 5.0798016 9.103696 2.1238124 -2.7081509 -4.3287873 -0.6409123 -3.372693 0.47252893 -1.0867361 -4.1475096 0.4695265 -3.7547479 -3.251866 -0.40047452 2.7224522 -0.63765895 -0.096458636 -0.14647031 -1.9465115 3.0882144 1.914192 7.506465 1.040976 1.6814817 -3.7907758 -1.8625128 2.748306 -5.5663667 0.76508224 -5.016903 0.46798226 -6.719669 -6.09725 1.8213607 -7.631042 1.2130193 2.2337537 1.6755621 1.4968927 3.6253784 2.7037668 -3.0506668 0.038576577 10.567066 4.6755157 -2.0903583 3.8646798 6.51552 2.7148037 -0.47773892 -8.8633375 -3.557071 -3.7274914 5.129408 5.362546 -4.715756 3.9792972 -0.022450484 5.8584723 2.6348028 0.72291905 0.8028814 3.9380214 -0.5373048 1.1544971 -4.357265 3.9395673 -3.0566425 3.6150281 2.984036	2',3,4,4',6'-pentahydroxychalcone is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 2', 3, 4, 4', and 6'. It derives from a chalcone. It is a conjugate acid of a 2',3,4,4',6'-pentahydroxychalcone(1-).
10483388	-5.195425 7.378663 2.3013487 -1.0280491 -0.23317401 -18.883484 -7.054125 -4.065279 6.2603364 4.5113297 10.219776 -12.99093 -5.3381777 20.841606 11.193121 2.006697 9.848044 -3.5387545 -26.820845 15.284937 -4.287372 -12.392593 -3.3670573 -9.580998 -6.777517 2.9485452 -1.1846266 16.622984 -0.21576545 -3.5240734 5.742728 -3.7295325 6.670445 10.903448 11.64092 3.4736943 -3.9980159 8.742078 1.0223974 -3.95772 -7.3314857 4.923891 -3.7593637 -7.6395116 4.866747 -9.570593 7.003162 -4.5441284 4.9652753 17.923574 8.986958 -6.1757994 10.042725 3.5090432 8.371568 4.1063538 -7.291708 2.559574 -6.929514 -5.4212675 -3.7307103 -7.742928 -5.456452 10.144155 -0.064512305 -9.052135 3.8366148 3.7335796 -0.27864394 -0.60159636 2.6941297 2.6979198 -4.5693274 4.348327 -0.28470564 -7.4099736 -17.96945 19.871756 7.528074 8.844145 -4.7312603 -9.030366 -4.4037137 1.1610012 5.3975353 -2.8443527 1.1491776 -5.017612 18.642399 -6.837425 -3.1609347 -4.8384213 2.2532628 -0.039947495 3.081102 1.3690515 6.333349 3.8609047 -0.68484586 -3.5620248 7.2488704 -10.748073 -15.89868 -3.3649006 9.05839 7.2819667 -0.5213067 -7.644229 4.231938 4.396926 -7.8538537 0.5373685 -2.0038831 -2.9784863 17.204681 -8.862071 -1.8571287 1.6960969 7.48478 7.990023 12.290645 3.2053127 -9.983429 -1.6493961 12.20516 -21.905525 16.550419 8.746964 -15.129334 8.773976 2.62953 3.2522018 -15.81869 9.79655 23.083849 9.216033 4.7285385 -1.0633011 12.878129 15.869741 -11.223784 -1.681557 -1.688283 5.091821 21.228527 -12.458132 -6.9965005 9.711346 -13.568885 6.534845 12.725409 0.022626435 -21.539326 5.487745 -3.9712005 9.861507 18.188591 5.8136797 13.618687 -11.06405 -18.534111 1.7559526 -6.1742997 -3.9397447 12.661216 -6.2474723 26.235147 12.289947 -8.624239 -3.0768971 5.8509665 9.0387 9.594431 -4.462672 0.921756 -1.0859057 10.42289 12.176566 -6.8876495 1.5381706 -2.164741 1.1878619 -13.397111 -4.797956 7.542296 -7.378524 -2.8578517 -1.871142 2.7249196 3.078574 4.254784 1.8812926 3.8967052 3.1239665 -5.3269525 5.6058927 4.1431723 -4.330065 2.4244115 0.8954793 6.159509 -5.7067566 8.382166 11.416316 5.2207665 -2.1253595 -5.5805373 -0.2963465 2.553075 8.21109 -1.73955 3.446749 -4.569177 -6.689322 0.5020471 5.704526 -1.5244993 6.0692964 3.437984 -7.046841 5.0090528 -9.391262 -4.6488476 6.765242 -8.736423 -9.915801 0.93691885 -1.5683924 2.193374 -2.5854285 6.546363 10.372765 1.7108073 -1.9203274 -3.9108593 2.1878567 3.8631256 1.104527 -9.445818 -5.7750587 -2.8752742 -7.1327977 -4.0710993 -2.0151446 7.2464366 0.7432257 3.090934 -4.264533 -1.089749 -0.22224477 0.42916134 8.203721 2.607343 3.9454093 1.8940228 2.4643836 1.6735486 -15.8438835 -4.1463995 -1.6843293 -7.372228 -10.159199 -2.736963 3.027873 -5.5034723 -2.5906916 2.0885623 3.1459534 4.3612566 3.5008445 2.5069094 -4.094165 1.034254 9.056212 18.31166 5.3170104 4.9115076 0.5101548 7.3657875 1.274035 -11.95075 -8.302732 -10.161802 6.04889 13.924282 -11.532703 1.8356527 -3.04084 14.208595 1.9582626 2.0192533 -2.5467315 19.888397 -4.30748 5.654622 -13.337625 -0.9465716 -5.5629435 7.992573 10.924805	(+)-lyoniresinol-3-alpha-O-beta-D-glucopyranoside is a lignan that is (+)-lyoniresinol substituted by a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the root barks of Stemmadenia minima and Lycium chinense, it exhibits antimicrobial activities. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a beta-D-glucoside, a dimethoxybenzene, a lignan, a primary alcohol, a monosaccharide derivative, a polyphenol and a member of tetralins. It derives from a (+)-lyoniresinol.
70697768	2.0474904 12.968557 -0.41357565 -5.0270157 -9.593963 -19.134056 -13.838099 -2.973473 6.077415 16.308222 7.6239967 -3.59486 -7.0434732 16.665741 7.282843 -1.1047508 18.96494 -4.0667124 -28.823526 11.20735 -7.6628075 -25.58247 -17.244556 1.1102976 -12.838247 1.7003615 -1.0497737 21.235504 0.0045849383 -13.935774 3.09727 -7.8497095 -2.6290946 10.522909 21.813707 -1.5160495 -1.4128546 16.139011 -9.9463215 -2.9910738 -11.297894 11.035713 16.47282 -9.60646 -3.2569668 -13.339035 1.9324071 -0.31204033 -5.207853 14.647133 16.266459 -10.450694 14.7642 -3.376316 7.617939 12.732585 -11.112718 10.679338 -7.4360337 -0.38930374 14.193098 -12.337056 -3.4231856 27.470043 -7.5457225 -2.3294537 6.681431 10.74103 3.9466863 -7.689921 -11.929268 8.480204 -17.948723 3.3538117 7.326864 -4.1494303 -8.373265 21.146946 4.235247 15.609749 -6.8271317 0.46237233 3.8323038 11.3744955 1.0824424 -14.783963 12.726056 -8.1467905 22.055355 -6.835834 3.9441094 -0.93346417 -4.5230207 2.460205 -8.597099 7.797168 -0.08879333 8.343924 -8.148507 -6.9498243 5.956687 -13.145626 -16.671461 -0.7463485 18.165619 8.634439 -0.51303405 -14.003167 -7.4049053 9.683603 -7.984241 1.3925885 1.9064283 -4.395242 24.280607 -11.017502 0.01589235 2.0403938 10.720882 11.995361 3.046401 4.1345553 -12.981195 -1.1251944 17.066545 -29.00612 20.708374 10.737796 -8.991303 15.749856 7.285387 6.5144296 -21.932627 15.275813 29.015219 6.307228 5.1516414 -0.064258866 15.816881 17.480316 -5.8611217 -1.8151566 -2.5813882 4.804146 12.895342 -13.850427 -10.780371 12.175082 -16.318405 -2.1066382 2.9961455 -3.165044 -22.553127 8.96463 2.975226 -0.20610732 15.075175 8.592967 13.451039 -12.811777 -13.712067 0.37344044 -8.748508 -8.916888 -4.346416 -0.56084156 32.718315 10.437415 -21.531696 -7.402403 4.580997 13.112308 7.613779 0.4601456 -6.6194882 -7.1689653 8.197385 12.558825 -7.669135 0.67628956 -6.581487 3.564776 -19.205744 -1.1710367 7.5388246 -2.2117925 -14.611249 6.475404 4.0115037 2.0800097 15.414638 5.415773 0.019122243 -1.1867716 7.0862417 -0.33002663 18.77622 1.086494 5.2308216 9.24616 2.6521618 -5.6210737 6.317239 21.948992 8.609979 2.4900484 9.923653 -3.5214536 9.201864 11.794515 3.4553876 -1.5036969 -6.943551 -16.313078 1.2385933 4.990572 -0.98336446 2.1524487 2.215974 -2.9916332 3.3666885 -15.939329 -4.695608 4.1868587 -10.267033 -11.590405 -6.8754716 4.260054 4.68503 7.485177 6.901146 5.0996976 9.041205 -0.50934803 -0.95762146 -1.2020873 5.123587 2.7291453 -13.574375 -15.986689 -5.8062344 -1.8850763 -12.348049 3.1208603 -0.7785201 -7.772035 -4.3704066 0.30561706 -11.974272 -13.110732 9.202016 5.165005 -5.5628467 8.314921 4.10117 10.436972 6.4049234 -8.683199 -0.16810074 5.5353975 -15.847207 0.25532657 -6.945903 -0.9956834 -6.2676396 -8.516089 1.6986762 -3.7880294 7.1376295 -0.28084517 3.6666 -9.178208 -6.7125425 10.22024 19.827635 1.853756 0.6995899 6.943169 -4.755072 -1.3397441 -19.787169 -7.942564 -4.640541 14.015724 5.735605 -13.34771 -17.476906 -2.5108876 17.832695 9.159081 5.28079 -8.6811695 32.19702 -1.6946868 -6.866574 -26.266003 6.2502594 -6.700951 5.2632957 14.702623	Rediocide A is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a diterpenoid, an ortho ester, an epoxide and a terpene lactone.
70678930	-5.318923 11.434652 6.814415 -1.0878414 1.3359494 -33.619 4.077424 -0.8385626 20.206629 7.689109 -0.52645946 -8.507625 -15.266423 9.201802 8.2097435 -4.5672946 8.709512 -15.200836 -39.42437 18.724115 -9.483904 -26.291174 -19.166965 -8.9892435 -14.728058 3.7267787 5.3078423 10.195631 2.6040664 -11.038192 3.9936965 -3.37007 5.5800014 15.095644 27.701414 1.2092614 -8.554636 17.222507 4.9586086 0.7474293 -18.162823 7.492504 -2.7496338 2.1783905 -5.738444 0.1255641 -1.247299 11.959136 -2.1824868 35.41306 12.535815 -5.0965614 17.110998 3.1963217 26.240606 -0.00066782534 -6.1803055 16.778828 -5.824026 -4.114095 8.2076845 -12.302116 2.6196718 8.967251 -11.075112 0.61473626 8.166272 6.53253 -1.399941 -12.604544 2.0020928 8.019278 -18.20522 7.0501137 -0.13390133 -10.8306675 -28.93264 18.355164 -1.4363508 3.8539999 -16.572021 -12.900704 -9.620126 5.126109 9.621259 -4.3594937 15.41671 4.7328286 13.936451 -5.5784016 -2.445971 -0.103210606 -0.14278504 7.323397 -3.3196595 -7.6214213 15.560887 4.709451 -0.33120137 -6.2088594 16.318382 -1.0803618 -23.573744 -1.3008757 14.876103 6.305354 -2.6200492 2.3652306 3.295309 9.2168255 -12.852758 9.942508 5.7322726 -3.3768198 24.409346 -16.233406 -7.026879 9.457807 17.241344 13.776678 15.476108 5.3302464 -19.135983 -6.5119715 11.587312 -32.469967 27.70537 14.172035 -20.573526 14.534337 0.31434336 8.463811 -21.689222 28.16113 35.678272 7.0613585 8.41956 -5.6601715 27.837273 23.10133 -13.101768 -0.33190265 6.1122737 8.069999 37.599888 -14.099938 -13.079237 27.80252 -21.383926 3.399033 14.677513 6.76793 -16.870369 7.3594165 0.54724514 9.32006 30.87975 17.027855 33.902287 -7.6389666 -31.71566 1.4286919 -15.439134 -1.7517369 10.257873 -4.880066 46.684563 13.519949 -18.953758 0.3071763 13.582717 18.883976 14.5745 -3.7381244 -5.2681255 0.73402226 23.685966 22.50081 -5.7290363 -3.6050346 -17.435993 3.6631353 -16.914244 0.8654744 2.2909098 -5.7471952 4.6437707 -13.633203 5.6516395 -1.597549 12.228323 8.885211 4.6231356 10.735102 1.4809093 12.617844 3.2959917 2.2611709 3.8716714 3.8794467 0.3267588 -3.2822943 9.022277 22.471897 8.309274 -2.0081336 -3.0781898 0.83247066 -0.7444985 13.19119 3.7288594 -4.3510056 -12.3120775 -6.2739096 -8.469644 14.741733 -4.7206545 0.05124019 8.890122 -9.9470215 -3.3865294 -0.2886288 -2.442149 16.38883 -7.1824064 -15.659482 -16.341267 5.735398 6.870125 8.689177 -0.15851167 3.9744027 3.6470242 2.2703257 -3.8383865 2.7122293 17.849007 -1.3916116 -23.383945 -10.569017 -5.055606 -2.0547843 -1.007627 -4.7023864 14.158348 3.769375 2.7910702 -12.053764 -4.8034034 -3.1373944 6.089081 6.0416145 -10.316981 9.668875 10.45986 14.211117 0.46264917 -24.578867 -10.919888 5.846792 -11.355866 -11.185263 4.056766 -2.2734 3.3614154 -6.873696 12.089525 9.804643 17.173126 -4.078776 1.5455374 1.3786038 2.843309 2.1562836 25.361092 23.937216 -2.9855988 -11.4369545 12.84357 11.456389 0.15928513 -4.28676 4.3620996 0.42782068 16.76829 -15.358366 -9.389314 -6.322708 20.339428 5.844635 9.804673 -10.846699 29.775007 -2.8488154 7.5679593 -25.99586 -4.493771 -5.946265 14.439782 7.1876726	Beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc is a branched amino tetrasaccharide consisting of a beta-D-galactose residue (1->3)-linked to the reducing-end GalNAc residue of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked (1->4) and (1->6) respectively. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
6398631	0.33333665 1.1260097 0.21072358 -1.6250172 -1.1087637 -3.1952348 -0.40544915 1.2196163 -1.2915205 0.9794211 1.9572761 -3.264762 0.33164093 -1.1412278 -1.7011642 -1.6064634 -1.9238532 -0.13323095 -2.599405 1.3804973 -3.428218 -2.296672 -2.148153 -2.2201152 -0.91875154 2.0127847 0.07926126 0.15142307 -0.98672134 -2.3025055 -0.58558863 -1.939863 0.92969215 1.1995763 1.5788925 0.36032876 -0.78485006 1.3537443 0.6186855 3.868755 -1.505007 -1.3916519 -0.7486457 0.31742075 -2.026096 1.4236274 -0.15194137 0.087225825 -2.4173844 0.36742803 2.502246 0.33756584 -0.058394693 1.2874677 1.3967335 0.37920514 1.1051502 -0.48552507 -1.1904123 -0.5902548 -0.548598 -1.3634001 1.794744 1.5631334 -1.531613 1.5823165 1.0251449 1.1697484 -0.53964895 0.41545403 1.0076329 2.246667 -2.6977537 -1.2719907 -2.2936847 -0.22067907 -0.6412888 -0.81996346 -0.41046977 2.2492933 -1.8716139 -1.8042008 -0.83747303 1.039433 0.9785096 -1.4598652 0.23163533 2.698914 0.060710043 1.1923033 -0.83191544 0.13654017 -1.1586426 0.9610367 -1.6012375 1.3073066 0.5630739 -0.848353 -1.5944235 0.3649087 2.195307 0.40663117 -1.128515 -1.0863898 -0.913897 -1.8818545 0.6270626 0.13231319 -0.45395988 0.57601523 -0.26194042 -1.2809607 -1.5903611 0.4367578 1.3686829 -0.21698044 1.9629537 -0.39886117 1.7647119 1.1605921 1.223582 -1.1036578 -2.6304595 -0.6026106 -0.02241148 -0.87863433 2.380769 2.7235732 0.44004714 -0.91305614 2.9413347 -0.014820542 -1.1777754 0.85441625 1.8049972 -0.08112572 0.056785468 -0.35296994 3.5678687 -1.1718612 -0.17145443 -0.056669462 1.297585 2.344195 3.114658 -2.306887 -0.37185013 2.0602953 -0.5807454 0.578732 0.39159074 0.43490666 -2.2682052 -0.66611314 0.21298347 1.0390631 2.7759676 1.23771 0.52598757 0.02047278 -1.4831465 0.60875076 -0.41611993 -2.0508385 0.61573255 -3.4365768 2.9122894 0.96511173 -0.4993449 0.45468867 -1.146417 0.8213685 0.5538237 -0.48312134 0.45603132 -0.8511355 3.7139366 1.2658697 -1.2390555 -3.9125 2.4433887 -0.57051444 -1.8184708 -0.6428062 1.9218584 0.1427128 -1.6106594 -0.17727712 1.8779093 1.2491237 3.15522 3.18388 0.6492504 -1.3869035 -2.2877383 1.3039885 0.5921817 0.57450974 0.37994298 -1.6959952 -2.5672634 -0.79952776 1.2644081 0.8670612 0.22481126 -0.6705382 1.5406476 0.3913973 1.6027036 1.2171016 0.15808457 0.32756722 -0.12095569 0.8773801 1.4789158 0.8338789 -2.0669096 0.09348844 1.4487361 0.5361542 0.011945978 0.303232 -1.2934377 0.9224548 -4.1579146 -0.37419882 -1.3030192 -0.8877273 -2.5383072 1.4982588 -0.57745147 2.5533278 -1.8983411 -1.2663985 1.6629467 0.07567069 1.6567265 -0.6728815 0.6008268 -0.06651655 1.7877122 -0.3077553 -0.3570559 -0.39282578 0.63398117 -1.5911298 -0.63633907 0.5597556 -1.3003432 0.8422148 2.1458757 1.6806134 -0.38482895 2.0973058 -1.1377745 0.7798707 2.0073009 -3.1502986 1.3417642 0.038992606 0.3516067 -1.69028 0.50960666 -0.3537888 1.1191801 0.4174582 1.8227153 1.1214266 2.645113 -0.9524352 -1.3399086 1.061927 1.9156002 2.009604 2.5587053 -0.5203572 1.3519477 -0.05956219 -1.653193 -1.2144437 -1.1471267 -1.4963797 -2.0057504 -0.3341492 2.8396716 -0.9634099 0.2692287 0.64863074 1.040277 -0.66758233 4.7284703 -0.1663624 1.1443152 -1.99944 -0.776003 -1.8312607 -0.7518548 0.99811906 2.6931844 0.5581933	Selenocysteinate(1-) is an alpha-amino-acid anion. It is a conjugate base of a selenocysteine. It is a conjugate acid of a selenocysteinate(2-).
7207	-0.728771 3.2195346 -2.0839214 -3.1042213 0.45034024 -2.9673116 -4.5474753 2.0000968 -1.4977708 0.31848356 3.369614 -4.741456 0.24180138 3.7445776 1.1602409 -1.5376947 2.033047 0.5429859 -8.24415 2.9121184 -2.548926 -2.4722106 0.28949234 -5.038354 -0.40820885 1.289008 -0.60505706 5.8738236 -2.0006416 -3.9581313 -0.65706205 -1.4599441 3.065194 4.5831776 0.46057773 4.5799375 0.6486194 4.497465 -0.38198063 0.7446468 -2.405938 0.76990265 1.4931322 -4.0968046 -3.006346 -1.6436787 3.5638635 -2.446144 -0.014211677 3.3688338 3.799125 0.1303924 3.3041952 2.8133886 0.64048433 -0.0836899 -1.8448398 -2.7412844 -1.9900998 -0.67637825 -0.76729846 -1.4849122 -0.07437066 3.1426885 -0.97443825 0.288823 0.74036855 0.39657623 0.61520785 1.5715998 2.1850805 2.6754742 -0.9648365 0.3219428 -1.7512665 -0.81014997 -2.36719 3.4213808 4.4446507 4.188881 0.25115013 -2.9958012 0.5740258 0.39353502 -0.27424327 -1.2056911 -0.5404081 1.2548053 6.03939 -1.8539793 -1.6954153 -1.4849763 1.2212547 1.2178652 1.2127938 1.4853773 -0.08085656 -0.1052271 -2.5269175 1.0088445 -0.042115234 -2.4954667 -4.274343 -2.2285573 -0.23240538 1.5460001 -0.343935 -2.9341605 1.4081758 3.1632116 -2.074468 -1.4185337 -3.640351 -1.5962415 2.641272 -1.5975002 2.5269182 1.8990943 -0.78100073 3.798711 2.6092365 -0.9594945 -3.5774968 -1.6341221 2.9699016 -5.6285887 4.3870525 3.4328413 -0.63401914 1.6730067 4.1706486 -1.6044565 -5.011352 2.3240461 4.852702 2.453667 0.12649703 -0.17761038 5.2732825 2.9239888 -1.9599334 -0.3600634 -1.0992918 1.9660603 6.3239026 -8.115338 -2.547507 3.5971406 -4.128556 1.4140654 3.8579154 -1.6324846 -6.5024843 0.74438983 -0.5714602 1.481189 4.66467 2.2004743 2.5408711 -3.3120286 -3.8532808 -0.69358075 -4.092048 -1.986942 3.8295126 -3.0024877 6.593123 4.5616975 -2.905492 0.4972762 0.7288472 0.6903221 4.1233997 -1.5313741 1.6562551 -2.4225087 5.148505 1.619066 -4.0652437 -1.9361904 3.6685019 0.13564114 -3.8367717 -0.5849462 3.6903188 1.7449477 -4.4966273 2.1059272 -0.44879106 2.1935935 4.8455973 1.7612967 -0.4483713 -1.2840134 -2.9868617 -0.9112047 1.0531338 -0.41884392 0.53721994 -1.1448423 -1.3441906 -3.5422063 1.8059777 2.6390476 -0.004387662 -0.9344487 -1.1590025 -1.0187784 2.5664191 1.7320608 -2.4518468 3.5849261 1.7279978 -1.3982503 4.0284204 -0.097943954 -3.1045845 1.080455 1.4055823 -1.0308114 1.8645132 -2.4727626 -5.5917397 0.46635488 -6.2116947 -0.095430724 2.6081183 -1.1912721 -0.45802772 -1.1037449 1.9186532 5.308535 -0.478917 -2.5405257 -1.6003627 0.8360176 2.1703215 1.1274107 -1.4769709 0.4060017 1.2206829 -2.6107976 -0.7267221 0.5697292 -0.48133436 -2.3198233 2.9045603 0.29944733 -3.4256575 1.7326384 1.7607807 2.6879072 2.2958212 -0.7239399 -2.7743394 -1.2412738 2.9694033 -2.3674686 -0.53074163 -4.520322 0.35229596 -2.1202936 -2.1009653 1.5390587 -2.6150744 -0.39389294 -0.84022856 -1.160595 -0.10269901 0.6647126 -0.27299348 -1.4714977 2.2776904 3.6807857 5.6621227 -1.2786047 0.18750721 1.5985754 -0.40482634 -0.88169116 -5.053791 -3.4858704 -1.957188 1.718828 2.5837233 -0.61442834 2.231008 -0.68521607 4.057823 -0.072824866 2.2224705 1.4836673 3.9630926 -3.2181125 2.3301575 -2.7719095 0.73924476 1.2764103 1.651004 2.9901273	2-methyl-4-chlorophenoxybutyric acid is a monocarboxylic acid that is butyric acid substituted by a 2-methyl-4-chlorophenoxy group at position 4. It has a role as a xenobiotic, an environmental contaminant and a phenoxy herbicide. It is an aromatic ether, a member of monochlorobenzenes and a monocarboxylic acid.
178033	1.3686676 3.641493 0.27919254 -0.9642188 0.9386194 -1.4727163 -0.5649459 1.2579854 -4.00658 4.4287286 4.641314 -5.1119614 2.047668 1.7816156 0.7215924 -3.1293368 0.5524697 -2.172711 -6.554944 3.6946118 -5.1872067 -3.0711591 -3.6489935 -5.424755 -3.670558 3.4407554 -0.64374834 5.722439 -1.7957736 -6.3377604 0.09618108 -1.4044341 -4.4453015 5.896696 5.7219977 1.9657898 -2.689665 6.6299148 -0.36698347 1.0201393 -0.9922646 -1.8861969 -2.3208234 -3.1273081 -4.0819054 0.34685358 2.6000664 -1.6644602 0.1002872 2.2930686 5.675012 -1.4191228 2.3465424 3.6590378 3.3635113 -2.5177546 2.6903632 -1.9819878 -2.880005 -3.2612846 -2.1062386 -5.1330442 3.6629505 8.87607 -0.09818484 1.434562 1.958941 -0.46798325 -0.23324727 0.8583592 -1.6338161 0.5669855 -6.333621 1.2440454 -1.4431598 0.35821217 -1.8637863 2.2545722 2.4467108 1.9251589 -1.433413 1.8845682 -1.1994776 3.2688932 0.7523823 -1.7749063 3.0760791 2.0846446 6.7340455 -1.6066558 -1.3413305 2.7757232 0.9786551 -0.36354804 -2.2885485 2.411868 2.0897846 -0.244923 4.682904 2.915055 1.6596682 0.9963017 -0.83532697 1.82047 -3.5817485 0.24211073 2.1114123 -0.35712025 -1.465123 6.5636115 -3.9209116 -1.605558 -7.293966 -1.5766563 -0.29739314 1.3175461 -1.048765 2.99139 1.2116299 3.5246913 3.7367256 1.6143042 -3.4569108 0.5988483 2.2633116 -7.5850487 7.5077605 4.3395104 1.2703359 5.020329 8.268595 -3.1727762 -5.6545568 5.6725774 3.2822003 0.57555914 1.5369837 1.6400812 7.1256275 2.1893241 -3.4623969 1.2415452 -2.5184827 1.0155209 4.53492 -6.3868465 -0.55190593 5.1065636 -3.4131165 1.2558515 0.48426884 -1.0590351 -6.087487 2.435566 -1.6634394 -1.4268763 1.5052223 4.4453444 5.578161 -2.88929 -4.1535993 0.51899195 -5.35449 -2.751211 3.218167 -0.87928665 4.881415 5.630251 -4.907725 2.2617028 2.342206 5.085186 1.6610591 2.253491 -1.2496302 -3.564467 7.897658 4.5297995 -5.428326 -5.0596943 1.1059214 1.9924554 -2.5153985 -0.085449375 3.0784967 1.710852 -2.3878944 3.3839774 0.67223465 2.3605404 1.8479061 5.0410676 -0.5335357 -0.7332136 1.6193461 -1.0826058 0.764188 1.7149138 0.9350729 1.221727 -1.5402656 -2.431841 1.1692247 3.7153602 0.19759071 -0.22300225 1.2657616 0.27349243 0.0071318597 2.1530726 -2.0984786 0.4758456 2.8740132 -1.1515422 1.1584243 2.1306658 -2.8997233 2.3886566 3.3824756 0.11685811 -2.5932195 -1.0770762 -1.6517221 2.2340305 -7.465442 -0.38198894 -0.439082 0.18502165 -0.5847706 -0.10395438 2.902705 3.7516663 -2.7820592 -3.726161 2.809547 1.6882344 2.0742443 -1.2107534 -0.10317736 0.39940938 0.052304555 2.6234906 3.7205067 -1.0495093 0.6761898 -1.6541171 2.1766675 -1.6017526 -2.7753706 0.6214825 2.6833518 -0.82794917 2.895003 0.5881838 0.17376758 -1.3425473 1.3034347 -2.7806516 -1.2213566 -0.6155381 3.0190809 -0.34391513 -3.7548897 -2.21298 4.984125 1.9501793 3.5860775 -1.3814471 4.4937673 0.15039809 -0.03479074 -2.1699934 3.6060405 -0.23842801 6.073793 0.4912879 -0.37892944 -1.5437111 2.8997881 -2.702865 -1.6747948 -2.1864958 -3.5097692 1.9791266 5.09868 1.6111529 2.4679697 -1.0947783 1.2272804 1.0266432 4.3539467 1.8008908 3.4463382 -3.8669224 2.2241614 -5.2357354 -1.0676439 3.4223142 1.1315095 1.9674481	VR nerve agent is a organic thiophosphate that is the isobutyl ester of S-[2-(diethylamino)ethyl] O hydrogen methylphosphonothioate. A toxic nerve agent developed by the former Soviet Union. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic thiophosphate and a tertiary amino compound.
25201420	-1.6002437 3.652826 -1.947828 -3.4931087 0.7078657 -8.527291 -6.6196365 4.0509777 -1.7928154 1.9049413 6.263889 -8.03456 0.17485675 9.286112 5.8693104 -2.0007017 4.3372345 0.27540153 -10.279962 3.663334 -4.3547454 -6.094563 -0.42766458 -6.068363 2.0402627 -0.58657223 -1.170726 6.251822 -3.1253397 -3.4289012 -1.5354519 -0.42741102 4.123599 2.2544203 0.49753243 3.9559605 0.44767013 1.818788 0.47488102 -0.63928866 -1.0851444 1.2684762 0.4067624 -6.562637 2.6223052 -1.8718277 7.9966993 -3.6429672 -0.08470348 5.5442348 6.425355 0.17017636 2.8121076 4.2431374 -2.2268043 1.2583565 -6.0554667 -6.2963767 -3.651429 0.19305809 -2.4803643 -1.7407892 -2.427502 -1.0133741 -0.9938225 1.191824 1.1837748 2.355035 -2.095264 4.515331 2.5266724 -0.32795763 0.09718509 0.7603121 -2.920283 -4.5872903 -6.2648263 9.399948 7.954886 7.1355352 2.072487 -5.023066 0.5278234 -0.5433454 0.34168577 -0.5270259 0.52059233 -1.6310141 8.494942 -4.269938 -1.5580378 -7.1937084 -1.5967122 -0.94153726 1.2802745 0.4252956 1.4219147 0.22783947 -5.872312 1.0421326 -2.5807383 -7.3583646 -7.041797 -2.5227392 6.4613233 0.87623787 0.22851235 -4.7863297 2.6357539 -1.6561575 -4.287254 -1.8629118 -2.2583425 -1.1635545 8.064451 -4.532108 2.0451546 -2.071557 2.7872078 7.8571835 3.9352117 -0.8744207 -4.991511 -2.6401327 7.946608 -5.702088 3.9082353 6.4418845 -2.4206738 1.090985 3.413986 1.5491049 -6.295005 0.34941816 9.368344 5.508363 -1.53256 -5.490625 2.3495007 7.3150873 -2.287776 -1.8736173 -2.3936062 5.484581 9.9249115 -6.056584 -0.7871243 0.6114184 -5.9438553 0.10197837 9.554927 -3.6094854 -13.257452 1.851189 -3.4389524 1.0311077 5.2921805 0.53213036 -0.668631 -8.162114 -1.5142653 0.0028573424 -1.581628 -3.2531462 9.200081 -3.0512424 10.192223 3.2272115 -2.4398909 -4.5934677 -0.37120482 0.9940245 6.7020435 -2.8883169 1.4801904 -2.232651 4.168081 0.3535109 -3.362726 3.1253035 5.3460813 -1.8969091 -9.078151 -3.544332 2.5133715 -1.4101071 -5.667558 3.498512 -1.2323941 0.9863688 5.839567 -2.002557 0.24353059 1.2538984 -7.5805316 -2.4999142 4.6380525 -1.7611803 -2.8322122 -2.1732178 0.7957874 -9.755043 1.2833006 3.3652396 -0.4094255 0.588027 -0.61861134 -2.1957107 5.7253213 2.3540516 -1.7970481 6.924175 0.9718933 0.23195165 4.8741245 1.0770206 -0.99326855 3.7629144 -1.7916092 -4.0182347 1.2149459 -8.997707 -6.21618 -3.473001 -5.2665095 -0.101315245 8.785422 -3.8043709 1.9373513 -5.698488 2.5454173 9.020999 3.7150915 -1.9809215 -4.514607 -1.3761053 -3.5251596 1.4390962 2.1762064 -2.6356487 0.65098697 -6.4460216 -5.875638 0.8647697 1.4813879 -3.2297823 4.10188 0.41411364 -3.1996675 1.7541735 1.6489525 5.423691 2.940103 -0.084087595 -4.1455994 -0.9389138 3.3458161 -4.7217126 1.2081811 -7.677481 -0.34144196 -5.2240405 -4.8441577 5.9598594 -8.25897 -0.49362743 -1.9313576 0.6923219 -0.18475088 5.330767 3.4613833 -1.6750703 -0.009087609 10.328541 10.364385 -1.8537135 4.7079916 4.9010034 1.2492306 -0.5949159 -7.873925 -7.332273 -4.2405357 7.481038 4.6416044 -5.3803334 3.0043046 -0.17317945 7.609741 2.385755 0.65550905 1.8407232 6.8419743 -1.9859264 2.5605655 -4.826885 3.0412593 -1.3633373 1.7156576 4.699677	Genistein(1-) is an organic anion that is the conjugate base of genistein, obtained by selective deprotonation of the 7-hydroxy group. It is a conjugate base of a genistein.
72193769	10.99456 25.766207 7.7579637 -12.30928 5.6479716 -27.548616 -9.091408 16.687069 -3.2269034 19.266348 26.84401 -18.73337 1.465589 8.32989 7.0862093 -13.002674 8.491404 4.5082617 -39.331314 13.355645 -21.975313 -19.099785 -16.736166 -23.692709 -20.85728 11.682002 5.9620304 26.22764 -12.230297 -19.544827 -0.69404554 -7.374236 -2.1886783 18.403698 29.88681 14.505535 3.527651 26.329473 -1.4384634 9.7708025 -11.639096 -9.14076 -5.8128686 -8.982362 -23.972153 4.128638 7.9306855 1.2993916 -6.2831726 11.361291 28.976505 4.4007344 19.890614 14.501884 20.319883 -11.106537 2.5048072 -0.7349272 -8.651127 -15.736513 6.503682 -20.617733 8.850506 23.309626 0.78285503 0.38054052 9.608858 0.38660234 8.778842 -6.6244946 4.0267725 5.1509833 -22.60952 9.209597 -3.3680992 6.3147516 -20.086441 14.574505 10.200161 7.9690576 -12.7016735 -9.608672 1.4815543 16.499054 4.5692496 -4.193513 12.294338 8.365414 25.12952 -15.125481 -2.2266216 1.9400663 12.898698 -0.2730707 -9.652113 0.0703727 13.456484 -0.9808504 7.4241357 7.276444 13.451527 10.303198 -15.06642 -3.1137395 -9.322676 1.7406151 -0.29477817 -0.23284435 11.678907 27.613071 -22.796675 -3.8493462 -21.56198 -6.3123813 14.50071 2.0448842 -9.934561 6.9102483 19.982449 20.154467 31.29327 -2.1394072 -21.387594 0.07446901 18.963236 -38.442337 35.405834 27.860222 -7.2237344 28.969536 21.78962 -7.0549755 -20.65977 20.116749 30.585361 -3.1370327 10.413215 -0.40110594 35.349716 17.602497 -3.9022517 -6.580889 6.374518 20.047415 33.72206 -34.681324 -6.659001 33.91457 -28.188835 1.7936728 13.540137 -0.27214837 -30.695974 3.614185 -7.4730697 6.356512 17.550684 27.303295 33.615726 -12.659371 -21.807747 7.828788 -20.753101 -15.396525 17.630613 -10.670564 27.98154 19.62058 -20.73301 4.3632627 7.0219054 18.8386 10.272806 -4.2627935 1.1372805 -4.4560833 32.9817 12.143796 -5.639969 -11.804795 1.7722222 2.0538673 -10.667677 -3.4128497 17.789865 2.6353571 -6.30134 -4.2003613 8.604892 6.175061 15.238682 22.755209 2.0038848 -4.1013613 -4.977426 9.546459 7.602746 0.10452512 2.0760982 0.75315243 -9.175949 -9.194109 12.921101 16.477945 6.749309 -0.8753638 3.1794167 -7.3481007 15.930879 11.152808 -0.9092843 5.0368843 6.249237 -4.586401 1.2212416 6.987681 -3.0370827 1.0428476 18.17027 -5.0029116 -6.122388 0.8362569 -13.079183 10.124114 -31.201042 -6.0522447 -11.289902 -1.8841766 -3.3159237 3.2674556 2.9359596 14.709826 -6.040145 -11.522694 5.2537546 1.3194791 27.317905 -7.4260583 -8.856012 -9.898669 5.412667 -1.33628 1.0290521 -9.643068 13.951467 4.1125774 0.6361716 -5.8198586 -7.322311 10.3636675 21.488005 9.258244 5.2550898 2.3654084 0.7111875 2.9705188 13.74745 -21.600164 -12.40945 -8.253878 3.519103 -12.059901 -5.541532 -7.352523 9.853074 -1.5923762 11.175705 -0.15241814 17.835331 -8.376299 -4.0293946 4.026305 12.560906 1.1347542 20.866133 16.207985 -1.3550621 -12.155476 8.147468 -1.0843648 -3.7915554 -1.6984441 -12.3907 2.5501633 20.507238 -1.0560848 0.8961826 -12.094714 13.226935 1.5124665 20.06949 2.5731962 19.125137 -8.13743 7.8580885 -18.863157 -0.98124796 10.3253565 6.0500126 9.293534	(3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA.
136666735	4.181155 13.850539 -1.9961159 -1.4876125 3.5136003 -14.695025 -3.4550567 7.677341 5.846297 5.1183014 4.3573685 -11.743099 -3.562379 11.108399 0.8044649 -3.7778087 4.3975406 0.57262564 -20.010223 8.860217 -8.418377 -9.701002 -11.985192 -6.4405136 -9.971168 4.1144414 -1.8663726 8.398188 -0.6928419 -9.0659 1.8186681 1.5224146 3.3651595 9.313473 14.7828455 1.0593135 -2.9688165 8.964304 0.58599204 -2.4337707 -6.028304 2.2338765 -0.32074687 -1.720202 -10.43149 0.99079597 2.9410174 2.0450847 0.11043432 5.0552306 9.247401 -2.0853233 6.320584 6.2881575 7.4768577 -2.6290872 0.4515799 -2.2852721 -6.2737236 -5.5668893 2.1900277 -6.086658 4.7562118 9.098768 -6.075906 -0.067711815 1.1651822 5.231451 1.9841127 -2.1863606 0.68093145 5.0485244 -12.027791 -0.2165486 -0.74744016 -2.798117 -11.498401 10.8813305 5.26335 5.195642 -4.1487594 -9.17128 0.20245634 8.147145 0.5749558 0.4233638 9.663408 4.9520354 11.1670685 -9.900764 -3.0305798 -1.4997269 2.0514479 1.5808728 -5.895062 1.2555283 5.802978 -2.4525144 1.1907812 0.4050303 4.8002434 -2.389206 -12.690823 -1.0021044 4.957438 -0.16904646 2.8716714 -2.1707776 1.2765704 12.755016 -8.4183655 0.16765031 -4.783227 -3.0410933 11.72077 -3.9187984 1.3472682 1.1536735 9.194664 9.871829 12.330375 -2.035464 -17.277754 -1.8044355 10.222639 -15.640386 21.046299 8.312098 -2.0869775 13.27234 7.321185 0.36781442 -13.580634 11.863416 21.921152 0.56613624 8.49352 0.73413897 14.718564 12.201981 -2.0408404 -2.6575584 3.5202682 8.922208 17.021603 -6.6879253 -6.348877 18.549501 -14.348807 2.6017828 9.587768 1.8357604 -16.494001 -0.2152904 -4.2440557 1.995787 15.888127 10.749176 14.394244 -10.000883 -9.385819 -0.8338395 -18.047268 -4.9915977 2.7240021 -9.394472 22.660816 8.073774 -5.170675 -0.6175587 2.8279498 2.578354 10.133109 -4.2664165 1.3581132 -2.5904038 10.541636 5.7698774 0.713715 1.6548792 -1.9102442 0.70578974 -3.9265778 -3.6404836 10.878845 -3.0715933 0.43223292 -2.475058 2.3781626 -3.043636 14.836196 6.5002007 2.5284703 -2.116309 -5.0597873 4.031833 0.77479035 -0.92861545 -1.9753231 -0.7475429 -0.95908844 -6.740395 7.863976 9.875841 5.6632648 2.5155158 1.7127892 -4.404777 4.907826 7.629212 3.8157644 3.496341 0.7495693 4.1783357 2.6200128 8.414878 -0.48474336 1.8966858 2.8033557 -3.956076 -0.036440626 -11.871595 -5.6471605 2.1606672 -10.752724 -8.759951 -4.573551 -4.585748 0.3006717 -2.4067857 -0.44264415 4.3613243 -1.5095816 -1.6879313 -2.0869255 2.9606235 11.112179 -0.24220045 -1.8175246 -3.3763149 1.9447862 -8.754639 -5.263204 -1.0784348 3.4353898 -0.99150884 3.1705432 -3.031551 -0.73101056 0.5759412 8.7049 4.87018 -0.11850706 3.0387015 1.4523978 9.057856 3.4239373 -14.09044 -5.047686 -5.1448293 -4.366466 -5.9434896 -3.7572415 3.166599 0.83382547 -3.6049294 2.2926528 0.8796273 5.0015087 -0.22649093 -2.1355708 5.6519465 5.4196157 -1.066076 12.145359 5.166741 1.3218929 -8.260393 -0.40299448 -0.92266405 0.42203456 -6.5930843 -2.4417093 -0.5204845 5.350686 -7.983608 -1.3741367 -4.999613 5.767467 -2.632047 5.107891 -4.8916254 12.419891 -2.897942 1.9851432 -11.080813 -1.1543478 0.52616376 2.1794364 4.8121953	(R)-lipoyl-GMP is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of GMP with the carboxyl group of lipoic acid. It has a role as a mammalian metabolite. It is an acyclic mixed acid anhydride, a purine ribonucleoside 5'-monophosphate and a member of dithiolanes. It derives from a (R)-lipoic acid and a guanosine 5'-monophosphate. It is a conjugate acid of a (R)-lipoyl-GMP(1-).
70678756	-1.1148723 5.511222 0.92588997 -7.789639 4.2898192 -12.103015 -3.3116753 6.767167 -3.9309096 3.834231 4.872421 -7.2466726 0.7600449 -1.9426861 1.1036472 -4.693862 0.33026063 0.5889131 -11.266008 5.0991845 -9.016016 -6.930268 -5.263067 -13.064332 -0.9520837 5.2201996 3.7914762 6.7530856 -5.678575 -5.8400555 -0.68254966 -3.6342318 2.172399 7.193357 3.031452 6.1095657 -0.92449284 8.400414 0.37967223 7.877791 -5.3810086 -1.1468848 -0.04904455 -1.7017391 -8.305075 -2.3473034 2.4360166 1.4965901 -3.1037462 9.867892 5.617422 3.1579149 2.8520112 5.536191 4.599794 -2.8170617 2.074456 -0.08130248 -1.7120686 -2.6853719 -1.7013146 -2.288232 5.0179286 3.5692296 -2.791838 1.6208739 3.4087262 2.2882075 -0.6316488 1.8038552 1.2933335 4.3141656 -6.3393226 3.298343 -3.210469 -3.503686 -7.095814 3.9845989 4.017236 7.2124147 -7.598808 -7.2857227 -3.0686758 5.3657694 4.2004433 -3.135437 1.5636848 3.3678217 9.8358135 -2.7037067 -0.7580264 0.18929696 -1.4379947 5.2543716 -0.8182093 -2.030403 1.4532112 -1.1396214 -3.6527367 3.369699 2.5804708 0.9367677 -7.5665426 -2.5521138 2.093546 0.9524529 -0.99943507 -2.9674392 1.7561921 7.4773192 -8.171906 -2.772621 -5.8182087 -0.49715003 6.7078424 -6.1938343 2.1292422 3.6703963 2.6177976 9.87824 5.8217854 0.7839568 -8.115233 -2.4088266 7.537177 -11.951582 10.007406 9.847986 -1.4036783 6.589642 10.797425 -1.0478532 -7.267941 8.083347 10.319424 0.0670075 -1.2720627 -1.2785397 13.602594 4.206918 -2.3408709 -3.0873537 2.9232717 8.489995 13.236488 -14.139368 -3.9917452 9.613069 -11.897998 2.2173455 8.413857 -1.7688743 -4.8711405 2.890142 -4.4963536 2.0438442 11.25451 4.885051 8.927944 -6.5362215 -11.23974 -1.2772696 -6.4670477 -7.1461535 8.251537 -5.6185675 15.819408 7.0040627 -7.268825 -1.2153192 -0.7816951 4.5325437 4.373336 -0.8166076 0.23733813 -4.44935 13.569327 8.141516 -14.04327 -10.038348 7.334251 -1.2775738 -8.487845 1.3362035 7.7125196 4.0772295 -2.612675 -1.0687159 2.3313625 4.933153 10.23518 5.6367464 0.09828217 -0.93620574 -6.2603655 1.8339667 3.8376155 3.6923454 2.1908453 -2.2450848 -5.2956285 -9.229988 4.117977 8.5496235 -0.44949076 -3.3423927 2.875771 3.2723258 3.8829558 5.105548 -1.1346915 2.9526439 2.1955514 -4.468516 4.0076704 4.586144 -8.481724 -0.8940081 2.8333793 -1.7678165 0.6707385 -0.06630474 -7.624052 3.259303 -11.16468 -0.6380093 -1.2086816 1.608031 -3.5732884 2.7495205 -1.9271569 5.8041534 -5.5415745 -4.220003 0.5318549 4.136251 5.3304005 1.0445635 -0.9111565 0.7830552 2.6155353 -1.1527811 -1.2845854 0.047506504 3.331515 -3.6419392 4.3394313 -2.8352022 -5.003217 4.38154 9.459168 4.761422 -0.023907602 3.0297484 -4.1807375 -0.1974961 8.173363 -9.192528 -0.6012355 -4.834788 1.0311481 -7.4488482 -3.4924338 0.2507196 -0.72081673 -1.7843666 4.643086 3.408116 8.376083 -1.1568818 -2.4124994 1.1171186 4.860218 6.507316 11.033496 -0.13362062 -1.0884352 -0.023976095 0.28474447 0.91585016 -6.6221423 -5.159068 -2.3859103 2.8162313 9.586332 -2.7335596 1.91753 1.3210107 8.029394 -0.64840496 11.009597 -1.9488313 7.412607 -1.4803243 0.9136926 -9.37913 3.649115 -1.5488582 5.480434 5.007922	TMC-52A is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{3-[(4-aminobutyl)amino]propyl}-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52A acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 320 nM, 13 nM, and 44 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as an antimicrobial agent, a cathepsin L (EC 3.4.22.15) inhibitor, an EC 3.4.22.2 (papain) inhibitor, a cathepsin B inhibitor and a fungal metabolite. It is an epoxide, a monocarboxylic acid, a member of phenols, a primary amino compound, a secondary amino compound and a dicarboxylic acid monoamide.
11686063	-0.5672455 9.413859 4.4879484 0.3805964 0.11112837 -28.79976 -2.9761548 -1.2066078 19.378311 6.3068857 -2.4495437 -8.200406 -16.02732 15.45174 5.8639245 -2.8663316 9.457071 -9.70022 -37.436436 15.32694 -7.676981 -22.977959 -21.513338 -5.978518 -17.561481 4.9935894 -0.6160438 8.948818 4.5664387 -7.2737823 7.592693 -2.8390882 9.045196 14.022669 29.517551 -3.3204782 -5.5895114 12.530574 0.8650272 -3.4554436 -20.614712 5.231215 -0.0794426 5.894126 -4.9029965 -2.2251792 2.6955242 6.6618466 -2.7365572 30.006674 10.452884 -7.143854 13.674398 -0.623953 20.703432 1.6970153 -6.5296197 12.463873 -4.2644525 0.18327785 7.79179 -14.634879 -1.767546 11.586246 -7.5355706 -3.5504408 6.3199806 10.803707 -2.0142865 -15.305478 -0.23589401 5.558703 -9.246755 6.800334 5.241102 -8.352444 -21.451889 17.125565 -3.7034159 0.6494223 -14.700197 -10.534118 -5.0568714 3.5757396 3.1539075 -3.559247 14.606536 0.08119166 9.803116 -6.614191 -0.35785615 -0.78086233 -0.8068203 2.1348486 -5.1624346 -8.051626 10.18258 3.429983 0.8371764 -8.474929 11.996853 -1.7449234 -20.491808 -0.9139828 17.578394 9.506746 0.742851 3.5506244 0.9595832 3.1795723 -7.1404285 9.136471 10.335293 -3.6155915 24.196426 -16.643908 -9.1251545 5.8897414 20.88976 11.0706625 13.061666 5.5911736 -18.26737 -7.807998 9.938163 -30.528446 23.926422 10.845509 -20.899946 11.817433 -3.4260602 8.44488 -16.92044 19.950748 34.628464 5.7406425 11.520988 -2.3069663 18.473488 19.938084 -6.2369103 0.38186553 8.271961 7.132992 25.310223 -5.4216647 -12.256045 22.18177 -19.969654 1.1491555 13.131874 3.9587572 -12.143224 4.542022 -0.4882853 7.023932 26.887817 11.958164 24.415995 -8.8339205 -27.900507 1.3992786 -10.224023 -4.2326536 5.237781 -4.7749557 41.898407 12.404837 -13.927944 -3.0434136 9.628108 14.588637 11.675517 -3.085672 -7.1580806 4.200426 14.485451 16.04488 -3.135821 3.4781046 -19.025217 4.10543 -18.218027 -0.74384177 1.5754433 -5.059201 10.660592 -16.284716 5.673894 -3.1107903 10.739335 6.516918 0.47343677 10.34044 -0.28550646 12.029902 2.1964428 1.2272365 4.9409165 1.9745559 2.0697079 -0.37161213 7.1158085 22.340607 9.943352 -2.9389117 -1.5747181 -1.4553324 0.61297446 9.910868 3.482903 -7.0194983 -12.672503 -8.592745 -10.436553 13.546427 2.7699234 -0.09418354 5.8074975 -11.917945 -2.367509 -7.394389 -1.6291822 13.615428 -5.389901 -15.469967 -16.29436 -0.4068401 6.5153303 3.062289 2.9359243 -0.6910126 6.4539714 9.213638 -3.3584554 1.6708727 16.504583 1.5077608 -18.465302 -9.380284 -7.477779 -10.717623 -9.565145 0.14676474 15.644131 4.3252773 4.943339 -8.769992 -6.107395 -8.362778 10.185753 5.899947 -9.804083 8.80732 12.259756 15.083088 4.0937777 -23.58407 -13.44012 5.043428 -14.605038 -6.4398413 3.8370123 1.9805713 0.08796179 -8.301057 9.30154 3.224025 15.922598 2.7576168 0.2462986 -0.40878922 4.342697 1.7711096 27.143663 22.397774 4.6519403 -9.138309 3.9184923 8.934518 -0.1940482 -6.0079546 2.231952 2.2110739 12.077561 -13.354718 -15.681378 -11.288668 18.005714 6.210239 6.146809 -5.6302247 27.765425 -1.3085232 6.1189885 -23.01215 1.1222626 -8.136665 9.038976 6.7765856	Cyclobis-(1->6)-alpha-nigerosyl is a cyclic tetrasaccharide constructed from four alpha-glucopyranosyl residues joined by alternate alpha-(1->6)- and alpha-(1->3)-linkages. It is a macrocycle and a tetrasaccharide. It derives from a nigerose and an isomaltose.
21488	0.75564086 2.4044669 -0.06400619 -3.0231943 0.1560143 -3.468866 -0.64607346 2.9870336 -2.742633 1.6132909 2.4527917 -5.3892407 0.6752325 -1.2902414 -1.1708348 -1.7635767 -0.73450863 1.2895834 -5.480193 0.79571635 -3.6370864 -3.5615535 -0.01198828 -6.363254 -1.5673523 2.887687 0.90733546 3.2279007 -2.9398246 -3.1769552 0.25908262 -2.5307376 -0.10763605 3.5989919 2.899336 3.5938847 -2.1779284 5.6645064 -1.0017703 4.638645 -1.7149936 -3.1270962 -0.27097636 -1.1707687 -4.845031 0.46868348 -1.04416 1.65668 -0.58559227 3.8074985 3.2736254 2.1113255 2.0190365 3.163292 2.5417957 -2.0631657 1.1858124 -0.14217901 0.51331246 -1.561876 -1.1071885 -5.557283 1.9082917 6.2492166 1.6022867 1.2026776 0.82153034 -0.6853905 0.9154624 -0.30976138 0.66621315 0.03918746 -2.7882624 2.1438456 -1.345793 -0.23762661 -0.8747037 2.4028943 0.67531234 1.0555395 -3.6611514 -1.3760626 0.35922933 3.4103982 1.419434 -1.8520472 1.1554427 1.9147885 5.9049354 -1.7784749 1.2682366 1.9503193 1.6658121 0.25494504 0.62197244 0.8460575 0.41104054 -0.45543194 0.9321432 2.7589946 2.6354156 2.0407834 -2.9625187 -1.6705645 -3.0503407 1.9059339 -1.0098819 1.9485712 0.5991451 3.7870717 -2.4285486 0.9767302 -3.5682156 -0.6414141 0.33269134 -1.0174007 -0.31055504 2.79378 3.120633 4.5897903 4.448627 2.2537184 -3.7310686 -0.9956278 1.1435511 -5.263439 3.855933 5.657359 -0.3685264 1.8729014 5.670178 -1.5585753 -3.1875076 2.3958147 4.1060696 -0.648173 1.1513233 1.1356983 7.770006 -0.5112059 -3.2260697 0.652862 -0.14093575 3.1073396 5.962718 -7.56312 -2.5187387 4.077076 -2.8911731 1.4368498 0.84356815 -0.50892377 -4.2992063 1.8622446 -1.216329 1.4628786 4.2441125 4.5895243 6.11967 -0.084722914 -4.9623504 1.2080905 -2.2954752 -3.5788906 2.800947 -0.28200203 4.5891104 3.6713588 -2.6558058 2.6527522 1.3554392 5.4357905 0.016957577 0.5680528 -1.5069889 -0.42200476 7.530491 4.0459213 -6.082065 -7.132878 1.251225 -0.39120936 -3.9095643 1.4890212 4.1648054 2.330847 -1.6334683 0.0665248 3.0154405 4.1480675 1.9895889 6.1883354 -0.6172998 -1.184313 -0.157632 0.8647032 0.94756556 3.0590181 1.8181359 -0.08933019 -3.1510315 0.0515194 1.4858404 1.9097152 0.3583755 -3.0305285 0.6672176 0.3109822 1.1873083 1.4642127 -0.5977988 -0.4504741 1.9439733 -3.274889 1.0858307 -0.053644545 -4.3548746 -1.4748443 4.30674 -2.0820055 -2.0965788 3.0259066 -2.6251466 3.0070329 -8.546173 0.73418385 -3.0188794 1.3804638 -3.3582263 3.5319178 0.46266153 1.5957513 -2.6272314 -2.024024 0.90788287 -0.16795468 4.351365 0.061952822 -2.581752 -0.18302393 -0.85288477 -0.7566742 1.5790905 -0.37644204 2.261003 0.378858 0.6611843 -1.537462 -2.7531185 2.5277102 3.468347 0.30221662 -1.2024455 2.1926868 -0.09991449 -1.5089558 3.1522388 -3.2574084 -2.3910465 -0.98121864 0.7835472 -3.0060706 -0.8841208 -2.2064905 1.9235889 0.6204967 1.6709738 -2.7766466 4.0662985 -2.1290402 -1.1967239 -1.8690217 0.24746478 1.6697633 1.7811549 4.0762553 -2.1588652 -1.8347003 2.5579638 -1.8601038 -3.1975288 -0.34589773 -0.636422 -0.075124204 4.8990717 1.0122253 0.60845035 -0.468337 3.2785027 2.4868588 4.669426 0.13366807 3.7798555 -1.6776514 0.3405745 -4.7626424 1.7446667 -0.60072225 2.8595922 2.4777434	2-hydroxydecanoic acid is a medium-chain fatty acid that is decanoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid and a medium-chain fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 2-hydroxydecanoate.
122391227	-1.6616579 2.7791326 -0.6512131 -0.48474413 -1.6774178 -5.6016765 -0.7005168 1.0346513 1.6496776 3.2329967 0.9392235 -3.2760453 -2.306803 1.4457821 0.9402374 -1.0073082 2.2726755 -1.4492639 -7.7742543 2.7330694 -2.1752362 -4.4350348 -3.446052 -2.1863866 -2.529251 1.6768764 1.9149222 3.4932694 0.35861632 -2.456495 0.4405232 -1.868383 1.7195032 3.7198007 5.058599 1.2362553 -0.43733644 2.0131292 0.23477358 0.4775046 -3.2615032 1.0484035 -0.422615 -0.55492514 -1.3676871 -0.6262375 0.9408994 0.72760755 -1.4803803 5.6116543 2.8897028 -0.43571138 3.1393878 0.11841581 2.9793468 0.6147391 -2.2361891 0.9361512 -0.7178779 -0.619189 1.7696056 -1.9685857 0.06826497 1.234447 -2.5078301 0.48321885 2.5979319 3.1789553 -0.011178628 -1.6450446 0.12484761 2.1736803 -2.8389287 0.77538854 0.032440864 -2.2382557 -4.2843814 4.157026 0.48691604 2.0969706 -1.7631873 -3.039465 -0.7254484 1.5223515 1.6364007 -1.5651917 2.6085515 0.4765438 3.6046069 -1.4089859 0.5395633 -0.63238835 -0.23055865 1.1570233 -0.8227569 -0.60989714 2.2306418 0.5510972 -0.56808054 -1.2382828 1.7152567 -0.7520521 -4.9146543 -0.5470731 3.4078045 0.6336312 -0.14052153 1.0029122 -0.1608204 1.7069693 -2.8089392 0.6945974 0.28777406 -1.3017956 4.7574544 -2.810793 -0.24561909 1.4935391 2.174105 4.0571537 2.469245 -0.7978868 -3.5844 -1.9052571 1.259522 -4.844444 5.2274737 3.189992 -2.862861 3.8667514 2.240337 1.0763252 -3.92207 4.2913218 7.069054 1.4403831 2.386651 -0.24906561 5.527281 4.618906 -2.0870433 -0.31059927 1.1849284 2.5294795 6.2685094 -3.4514613 -2.967628 4.3204055 -4.153227 0.039468598 3.3336868 0.50312173 -4.303354 0.74947125 -0.24044792 0.5433138 6.6625886 1.6764941 3.8517473 -2.8553448 -4.9505615 0.22784548 -2.2985203 -1.0056652 2.0411727 -1.7756115 8.654563 2.684203 -4.429007 -1.2327855 0.83967304 2.6040585 3.4245062 -0.59458745 -1.166503 -0.34043187 3.4679523 3.559208 -1.0835333 0.60342044 -1.3290634 -0.3978932 -3.9340427 -0.29215246 0.860053 -1.0705656 1.0024476 -0.965047 0.78133875 -0.1746163 2.5042086 2.263597 0.90695465 2.225199 -0.8514751 1.95957 2.7944841 0.4619982 0.6597545 1.1501963 -0.070980825 -2.1327963 1.5890328 4.9984727 1.0865029 0.5531168 0.26737073 -0.64880836 1.0699217 2.5062351 0.94951457 1.0120107 -0.14661275 -1.746841 0.5634682 1.8208554 -1.3020052 1.0429826 0.9732629 -1.0497243 0.08591573 -2.537747 -2.0325766 2.3803432 -1.9431155 -1.7957276 -1.9342834 0.6651139 0.42362058 0.2438052 0.71366096 1.2547377 0.39190182 1.1423184 -1.1794897 -0.31433013 2.0273547 0.2991351 -2.2182853 -2.0126216 -1.4580867 -2.718082 -3.0621789 0.51800525 1.8524941 -0.0999553 0.6871577 -0.6714437 -1.9055446 -0.8807156 3.9987586 1.8411599 -0.80200297 3.309601 1.1341921 2.2772453 1.3439562 -4.5824633 -1.5334502 0.8639364 -2.3306608 -2.7425475 0.0025145113 0.38690895 -0.7358796 -0.50482655 2.4677825 0.83815485 2.3794246 -0.118219316 -0.43531218 -0.2508701 0.116776615 1.004794 4.587945 3.5078835 -0.12737738 -0.92032915 0.9763918 1.3258073 -1.8346325 -0.5577986 0.019049734 0.83290434 3.9483564 -3.2446184 -3.1570141 -0.65833193 4.357112 2.1762075 0.6754335 -2.8586283 5.2372813 -1.0145564 0.2592769 -5.9349217 1.2715406 -1.6998272 2.932572 2.3766973	3,4-dihydroxy-5-(2-hydroxyethanimidoyl)oxolan-2-one is a butenolide that is 3,4-dihydroxyoxolan-2-one carring an additional 2-hydroxyethanimidoyl substituent at position 5. It is a butenolide, an imine and a triol.
6028	-1.4588871 2.4956748 -3.3753414 -1.6397779 1.6641055 -2.2626996 -5.846502 -1.0733278 0.7530527 -4.2786145 5.097492 -3.0201983 -1.7080511 3.1935098 1.264315 2.549326 3.265693 -0.14101607 -9.412621 3.2972069 -4.0249963 -3.9798753 2.7410028 -2.4304569 0.9521738 -0.020131141 -1.7084603 4.859377 1.8094898 -1.2146864 -1.8870649 -3.2014437 6.9568253 5.272597 0.03697647 5.174595 1.5434237 0.053372443 1.6867331 -1.6345677 -2.9168017 -3.6253078 0.13296561 -6.3595295 -0.17816284 -1.4534327 4.6265154 -6.211707 0.37208784 2.51472 2.072015 1.1773472 6.011868 3.1334968 1.8931184 5.2857647 -5.440001 -1.4503906 -4.7097125 -1.3083122 0.29397148 1.1881818 1.0085436 3.2804916 -1.0189016 0.61268044 2.2259643 4.847279 -2.323086 3.8731186 2.4425635 3.6387718 0.3900628 -2.4768622 -1.4042826 -1.3404522 1.0933281 3.7636175 7.8893733 5.371318 1.47628 -2.9401371 -1.0691376 -1.2146364 -0.61785614 -1.2497039 -1.5374628 1.2626057 6.148732 -0.16881199 0.27325806 -2.9666986 0.43561774 2.2689893 -0.60448384 3.6131258 -2.9109302 3.3771996 -4.5209446 0.9813979 4.310732 -2.326275 -5.921456 -1.6980777 1.8144662 0.46031702 -0.50466126 0.6751258 0.5009074 -0.17397057 -1.4037973 -3.713953 -0.9233614 -2.5488527 1.5293676 -2.1595488 1.0890907 1.3538165 -1.2463759 1.9877111 2.3435483 -5.0598116 -3.6465592 -1.6901702 2.4439943 -0.7637094 2.5391657 -0.14144075 -1.2985824 0.17539766 0.9061106 -2.1119869 -6.2447658 4.574609 5.7547984 3.1507835 0.28842384 -1.636056 2.8143094 2.570656 0.94884336 -1.5764668 -0.6067821 -0.40985203 2.8559904 -6.631713 -3.0180533 3.2597487 -4.5327854 -2.0696938 3.4553175 -1.1515878 -5.524824 0.40026048 1.2629576 0.5332463 6.1580777 -1.3756514 -4.6702905 -2.7516692 0.41184986 -0.41102076 -3.7716234 -1.4491019 1.7444718 -4.4305825 9.112966 3.0440114 -2.894554 -1.8047649 -2.8603623 0.5762602 5.596734 -3.769377 2.2441049 -3.0748475 1.339615 -4.398836 -2.1218727 0.90332866 1.8375354 1.3791347 -3.1646662 -3.06438 3.9172757 0.38580623 -5.2411895 3.0186443 -0.5809983 -0.4228796 5.420124 1.5653111 -0.23323175 -0.57296425 -4.3684816 -1.5587829 1.8456703 -5.22968 -1.7657306 -2.0699818 3.3848479 -6.236827 3.5904863 0.5001184 0.41679466 0.06281554 -2.2844203 -1.0293909 2.4698083 -1.5354946 -5.30614 5.6843333 2.9053462 0.42871964 3.0707195 -0.96442413 -1.8215988 -1.0462031 -2.8438504 0.45047596 3.9090009 -5.8970613 -2.409605 -0.1050963 -0.34107777 -1.216971 2.932719 -8.880569 2.9933455 -3.181168 4.732591 4.041182 2.6021655 1.1424783 -1.2692739 1.0094771 1.3533498 0.33928335 -2.1612432 4.2684584 -0.80329186 -6.0042925 -0.6240929 3.6647193 -1.8711104 -0.5150763 4.4410133 1.4500651 -3.38933 -0.8702373 -0.16441713 2.5888197 2.0510392 -2.556544 -3.4908056 -3.1481688 3.5093172 -0.40845805 2.8548136 -3.022942 0.31830668 -0.12575231 -1.0241916 3.2194288 -4.2556195 -1.7012109 -0.8717569 0.98674124 1.2160845 2.0686183 3.4899154 -3.929199 1.2773452 6.367449 6.0387716 -4.375561 1.6279206 4.9158773 -2.8028111 -0.36790213 -7.1754074 -3.6874092 -2.9926536 3.0045002 0.62423253 1.2618185 2.3301091 -1.2400624 0.86664766 -2.726338 0.6181613 3.6441526 0.50987047 -4.2143817 4.526487 0.78557444 2.359087 4.234635 -0.6920936 0.13330211	2,3,4,6-tetrachlorophenol is a tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 6. It has a role as a xenobiotic metabolite.
59834030	6.689553 11.68572 5.9912877 -13.0939865 4.4504185 -10.647538 -6.0578833 12.044477 -7.9866333 8.013613 14.207083 -13.239502 3.4931056 -5.7303133 -2.8471706 -9.047134 -1.3805382 12.146361 -18.10567 -0.55504936 -11.108025 -6.393114 -1.1730639 -22.632734 -7.0216656 13.047091 0.20770967 17.411592 -12.370157 -11.216613 1.0813671 -10.464082 -3.8456812 10.659595 15.829307 10.234074 -7.625687 26.278027 -3.351884 11.327726 -5.480017 -16.476597 -2.8012097 -7.913705 -19.589643 0.75525373 -2.1585293 6.3644333 -2.8807924 10.782507 17.32296 5.9109273 12.5825205 10.309149 10.587233 -15.172451 2.3236337 -3.6961012 -2.3550029 -6.599604 -2.3087575 -19.49408 2.4922657 23.332052 10.25217 2.1807842 0.5484721 -4.537196 10.832016 -3.683056 -0.09587791 -0.91497403 -10.892683 10.970999 -4.760248 2.391998 -6.17564 12.339628 3.4391806 4.821026 -12.378314 -4.0046287 0.4304396 11.719938 2.9097824 -0.5731163 9.11906 8.76186 23.578876 -11.241653 4.5498147 11.720494 11.633695 -2.9661145 -2.7411015 -2.1711595 6.983536 -1.9378624 12.203116 12.1224165 11.407676 9.968694 -9.91575 -2.24566 -18.22329 7.5979056 4.9319706 -1.8101351 7.4918704 18.81597 -9.815833 7.086971 -16.736956 -1.5993477 4.788836 2.0256457 -5.2560763 4.890363 12.609579 15.602165 24.157063 5.185606 -14.108778 -1.5782002 9.314843 -31.408628 17.3165 22.379326 3.283308 15.404486 21.7737 -12.315476 -8.662299 10.010351 15.249597 -3.7230766 9.643488 6.123213 26.472557 2.3874648 -11.636466 1.1723233 -0.2039535 9.561915 22.137262 -28.96464 -6.4825373 23.6438 -17.409348 3.135436 6.9895787 2.5209951 -15.228611 2.7859888 -8.723759 8.16143 12.597861 22.04095 29.539627 -2.7999368 -21.170332 4.7702956 -12.714377 -13.908106 15.623442 -0.7614901 12.507557 17.710543 -13.514022 15.165478 11.108475 18.006102 -2.4437697 0.92292404 -4.9963174 -3.083643 27.820812 9.762911 -19.246159 -23.69409 2.47665 3.9438403 -8.893134 1.7269014 12.589163 8.142626 -3.0689332 1.765848 10.273791 15.576539 4.591471 27.394987 -4.239703 -1.1958159 -2.9859405 2.198142 3.6450303 12.464077 7.787373 4.1153827 -16.471851 -2.2074149 7.8463116 8.995829 4.643346 -11.555852 1.5723923 0.96215 1.3619723 4.889545 -9.939436 -2.8268518 8.742026 -17.488628 -1.4753314 -1.6305132 -11.356816 -3.1137385 20.449839 -5.331005 -7.0197887 11.917651 -11.199272 9.745896 -33.93495 2.862376 -10.486266 0.23560277 -11.972157 12.387579 1.7967396 6.314881 -10.1224375 -10.527301 3.3431418 1.4674319 24.719133 -1.1660029 -8.983188 1.1390212 0.35237688 -3.4776618 6.6274543 -7.1428504 7.430304 5.001572 3.144362 -3.2568958 -6.68449 15.754261 11.54224 -1.8643186 -0.948467 1.5881376 3.9914176 -4.6928883 11.160793 -17.384594 -11.3473425 -7.613646 5.4008646 -10.205661 -0.013774276 -9.657343 14.081529 -1.3437197 0.5899249 -10.28986 14.62735 -7.057029 -10.044742 -4.841377 5.4927926 2.1472511 5.3218083 22.874653 -6.791412 -12.160832 13.145919 -6.0509357 -6.5309753 -3.0808797 -9.610278 -4.854726 17.765083 7.012507 3.933241 -5.959004 12.068227 9.265204 16.796844 4.9845333 11.972457 -2.7519262 9.721443 -13.103429 6.7439876 0.17904356 7.5499406 10.747035	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 34:1 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine.
736228	0.22461182 1.976055 -2.8331475 -2.6599371 -1.4135555 -2.3710911 -1.1088425 2.3303273 1.2912726 -0.02606967 3.3934767 -4.904775 1.3874705 6.9381013 3.2218945 -0.34697288 4.631255 -0.9678363 -6.9518957 2.9107318 -0.84610397 -4.916968 1.0409709 -3.4020662 1.1657442 -0.86149806 0.90317315 4.9788413 -2.1157494 -2.6322393 0.26452345 -0.57793915 2.4738636 4.4437637 1.0615457 4.805808 0.2650088 2.1163125 0.4467372 0.2620944 -0.6973089 1.5666711 0.43416294 -5.6082177 0.23137301 0.22914958 4.0940256 -1.4914819 1.8595607 4.864253 3.0687027 -0.7885041 1.1495941 3.574398 -0.18934041 0.97154063 -2.9758773 -2.5086412 -0.69491655 -0.91410536 -0.67467535 -2.5438771 -0.37337774 1.0860558 -2.5421371 -0.10633196 0.65719354 3.2827418 -1.133352 2.1454048 3.2220554 -0.40540287 -2.0636284 -1.8542407 -1.8940789 -2.8720515 -4.007046 3.697764 5.524552 4.4773073 0.34651196 -2.8828669 0.10552953 1.3181716 0.5445647 -1.2714628 -1.3017234 -0.9520257 4.012299 -2.1457455 -2.0644486 -1.282396 0.23176192 1.0174196 0.76126736 2.418828 1.7341263 1.1221617 -3.1851656 0.31651068 0.481615 -6.2867026 -4.825651 -0.9898974 1.7334538 -0.14186895 -1.1028537 -2.134528 0.9500605 -1.7262411 -1.9497195 0.11740091 -1.4753866 -1.3994092 2.5932145 -2.4018407 1.8712488 0.08368279 0.34718975 4.264971 2.163323 0.63836473 -2.5326772 -2.533401 3.216339 -3.515519 4.0750933 1.1157715 -2.4558153 1.6379342 2.1551914 1.5172973 -6.0027447 0.121581 5.243751 2.5993924 -0.47998077 -0.7102789 5.5227385 5.6729236 -2.3006291 -1.8763993 -3.8440664 2.0724826 5.388155 -5.572446 -1.9975581 1.5704653 -3.392395 0.8230762 2.7545047 -1.4707304 -8.848604 1.6810149 -0.94566303 0.78138906 4.356715 1.9409297 -0.0772024 -4.155366 -2.7406747 0.10342091 -1.4263957 -1.7845066 3.4904337 -2.7482505 5.6129384 3.9484403 -1.826467 -1.9129379 -0.29848513 1.4296583 4.100289 -0.82521504 -0.3856457 -0.2972757 3.6794298 3.1807258 -1.2330428 1.296226 2.8390834 -1.7102097 -4.713886 -0.995318 1.3839053 -1.4132459 -3.9910166 1.8378972 -0.09023216 1.8567184 3.1995025 1.3194697 0.5500627 -0.2390435 -3.6145656 -1.028476 0.82719266 -2.7090015 -0.034799792 -1.3771302 -0.74828845 -3.1192589 0.9796788 2.5300264 -2.3436499 -0.45756975 0.80334455 -1.9486711 3.599843 2.2871368 -0.86024237 3.7179737 0.06102246 0.09913643 2.3983326 -0.91235656 -0.9921814 2.4255855 1.5869915 -2.0884988 0.03267896 -1.6044263 -4.350279 1.1691784 -4.1418076 -1.1556838 3.2525008 -0.45330104 0.51262254 -3.2552543 3.314373 5.797197 -0.31179786 -1.9718364 -1.5379548 -0.06340799 -1.2707037 0.26135686 -0.17615744 -1.4872934 0.7269797 -2.1935751 -2.433619 0.09563258 0.5532672 -2.028558 1.7419653 0.6721045 -1.4491355 0.75998455 0.790781 3.1911426 1.2584924 -0.10639012 -1.7071062 -0.84157455 2.0407746 -2.8048084 1.388439 -3.1387982 -0.017402723 -3.1440332 -2.4623876 1.5580008 -4.243737 1.1264852 1.373797 0.34941527 -0.47898555 1.6198075 1.8036594 -0.17610894 1.4335107 5.427782 2.8115275 -2.8673224 1.9932945 3.1455941 0.8141772 -0.9191823 -4.869014 -1.8111674 -1.8581903 2.7409716 2.9912508 -3.5308475 1.329581 0.9721652 3.0938997 0.1827991 1.4341277 -0.467227 3.4767196 -2.1683898 -0.49238443 -4.4103656 1.5775263 -0.47637397 1.0974662 1.8328699	3-methylorsellinic acid is a dihydroxybenzoic acid that is o-orsellinic acid in which the hydrogen at position 3 is substituted by a methyl group. It has a role as a fungal metabolite, an antibacterial agent and an Aspergillus metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from an o-orsellinic acid. It is a conjugate acid of a 3-methylorsellinate.
20831623	5.543525 3.9294267 -2.6573188 -1.097551 -2.674483 0.45030275 -4.613046 -0.30550963 -0.3503108 5.86769 4.324159 -3.2527049 0.2625687 10.546968 1.9097607 0.44606224 9.04976 -2.104624 -3.6884162 4.463578 -3.3108277 -5.565152 -6.376416 -0.22463398 -3.850175 1.2740082 0.05311336 9.011423 0.6059791 -2.9301798 1.3243185 0.42669144 -1.4528933 3.8706334 6.448566 -1.4408652 0.13843618 2.525731 -3.702527 -0.5132107 -3.6607718 1.9124017 9.328039 -1.1929367 0.05208707 -3.1394687 1.8887604 -2.9608808 -0.8601761 2.3185291 4.1012406 -3.4729729 2.5545776 0.08471677 0.8555851 5.620126 -0.023621783 3.9063587 -0.87476677 1.0371081 3.6641202 -2.6278982 -3.2238953 6.5241823 -1.1501625 -1.2632076 0.981959 3.2253618 0.32333308 -2.0257735 -1.1924088 1.7410063 -2.6308103 -3.1125093 3.83921 -2.7086818 -0.6166662 5.1320906 4.6615276 3.2731495 -2.3827784 -0.56922776 0.28618604 5.71247 1.9749628 -3.674298 1.8335582 -4.8603544 8.361078 -3.6539192 1.5987431 0.46886766 -2.405046 1.7266116 -2.4117517 3.4198601 -0.80441064 1.0219119 -3.6555352 -1.0956906 2.0625236 -8.056235 -4.4786234 0.62631077 3.6520567 2.5920365 -4.020977 -4.8555336 -2.1192248 3.8040748 -3.9215708 1.9787679 1.8698548 -0.24961889 3.613987 -4.4388747 0.18329033 -2.2821374 4.643854 4.3058066 0.7464481 1.9901931 -0.8971648 -1.5698601 5.4271436 -6.4088783 4.37693 0.30698156 -1.5017296 5.6039734 2.1419547 1.0290844 -7.6435432 0.82732487 5.7266345 2.263865 2.738822 2.9494605 5.023321 5.678586 -3.2238605 -1.0087154 -0.17803368 3.4240634 0.104796916 -3.0488174 -3.4789972 2.8254602 -4.2901597 0.22785509 -4.3854423 -1.7935627 -5.170411 1.9715286 2.9956262 -3.2641761 2.4581351 3.2144818 2.0193908 -3.510774 -2.2027178 1.5815648 -4.228306 -2.4383268 -6.1020765 -0.2961693 2.4744601 1.588605 -2.3667653 -2.5670834 -1.7113018 2.1038513 0.36460313 0.74174774 -1.4436564 -2.4363217 -1.7615974 4.53211 0.45015183 2.8831444 0.7056601 3.6765993 -2.4183004 -0.7310015 3.6529639 -1.9009023 -4.85448 1.196272 1.0560328 1.946728 4.981595 3.134475 2.23004 -3.5205312 -0.13746823 0.48870528 3.300012 -1.1588275 2.014295 2.6395528 3.315301 -1.405255 3.7849045 4.1902823 0.68894225 1.3929816 2.451472 -1.6480316 1.493031 3.9535558 0.8078178 0.9446126 -2.4419208 -2.9820921 2.0262156 1.1902184 0.6210248 -2.935298 -0.7018049 0.19577527 3.7479367 -2.4789205 -2.48571 -0.024445392 -1.9974447 -4.1964126 -0.7941809 -0.72008616 -0.6747773 2.1467743 0.07575379 -0.3027014 4.2529373 -3.5435925 1.9613073 2.559187 1.9903266 0.070045084 0.34738147 -5.98747 -2.8002422 -1.5587904 -2.759658 0.6692168 -4.38491 -1.6441094 1.0928944 3.4324093 -1.2465029 -3.6599915 0.14992823 3.3067293 -0.65468395 1.1424865 0.64863586 4.3771296 5.027173 -3.1729202 1.2043678 -0.7726358 -5.6125045 2.19113 -4.6239276 -2.1423278 -6.7224083 -3.331397 1.1374503 -1.2470087 2.459241 0.51115465 -1.1911272 -0.08289581 -2.358856 5.4549723 1.2560136 -5.461708 0.23170786 2.138033 -1.3698105 -4.6274576 -8.423754 -2.3723626 -1.7851248 1.1566513 -0.38268968 -5.2591543 -6.4312406 -0.32847953 4.1010156 2.2622085 0.41537255 -1.1061903 7.2852044 2.6941688 -2.6373181 -7.1142755 2.4618883 -2.5710385 -2.0441928 4.507768	(+)-beta-caryophyllene is a beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has R configuration while the remaining stereocentre has S configuration. It is the enantiomer of (-)-beta-caryophyllene, which occurs much more widely than the (+)-form. It has a role as a metabolite. It is an enantiomer of a (-)-beta-caryophyllene.
53379838	7.7660365 27.014534 -0.8124633 3.392959 4.7747917 -29.171001 10.304507 14.8306265 13.366952 8.518081 11.238071 -7.522274 -7.5276628 15.251294 3.0030975 -1.2210125 8.745246 -0.88624644 -30.61033 23.77205 -17.590778 -18.75769 -22.462435 -3.3645031 -18.865286 2.04208 -0.38464808 12.656582 -3.3375409 -2.9893064 -2.3778083 6.1628704 4.561715 9.905542 22.492102 3.13734 5.9414105 13.6818905 -3.7194557 -7.4014773 -14.102365 9.926194 -10.865362 -11.400046 -18.236713 2.7385101 7.012294 -1.7020059 -2.246678 5.139014 20.741892 -4.604475 11.617059 7.774825 22.232704 -5.2780023 -4.2969093 2.5698428 -17.593632 -13.983448 8.279851 -11.311385 12.632349 24.255966 -4.8092823 5.0981593 1.0950294 1.3971756 10.337401 0.666208 0.9583093 10.169137 -25.502842 12.547854 5.1339817 2.444619 -23.511223 12.960808 1.3948348 4.9565916 -3.2323344 -9.547853 -3.768717 -1.5687909 -5.703384 -1.4636686 19.381315 4.854812 15.818074 -6.7540607 -4.595049 -3.4777188 6.078405 -1.0581803 -9.858205 -0.5372368 23.97566 -7.844252 13.293374 -2.1419423 19.282713 11.2075 -18.800026 -6.691312 -0.42058337 -6.109493 2.2866478 -0.7617978 10.945487 15.501762 -17.667131 -4.20743 -2.7589905 3.5884633 15.750546 -4.1462092 -4.2721634 -2.7819858 11.640824 6.2566695 14.074515 4.959429 -34.718826 3.7462182 6.2604547 -16.421375 22.599644 15.103381 -7.878033 16.758007 7.7443843 8.56291 -17.703535 19.227472 30.405266 0.05163206 22.52903 -2.1919515 21.957966 16.279587 0.023674615 0.50711405 -2.8020067 9.599045 27.070375 -17.257841 -4.9536395 27.544174 -20.063448 7.293645 21.189245 4.9692717 -25.869453 -2.48481 -3.716482 13.140914 26.836176 21.772959 23.474188 -9.059817 -12.2015915 4.725979 -27.476782 1.6658757 4.854407 -10.859547 34.16507 3.4207196 -18.322973 -5.470971 15.909895 19.71079 14.508445 -6.141781 -4.653782 -4.8242893 25.166557 8.609479 10.067334 4.6059275 -9.867476 0.7006956 -9.340978 -2.3040798 11.46958 0.5930536 10.046093 -8.808439 1.9319584 -7.427586 8.886494 14.996394 12.758829 -5.1578918 -3.244274 11.363734 9.840273 -3.3882954 -14.616743 -1.9307473 -12.959157 -8.572943 18.504335 14.594823 14.040211 9.639379 -2.2632341 4.4930625 11.163485 21.948408 5.937797 -0.41276494 -8.17487 1.2842658 -3.9149575 4.6706085 -4.7136497 9.828836 19.541183 -2.2876627 -15.174792 -9.635791 -0.47227052 12.772038 -3.7987502 -17.211025 -9.492138 4.6193566 0.55691415 -2.1679604 0.84702796 11.29125 -3.983664 4.5917873 -7.8251886 -4.158572 15.978829 -9.803658 -10.746298 -7.3435607 0.93177503 4.3335223 0.67567235 -4.1767526 17.206589 -4.93996 -9.669407 -8.587761 6.0946736 -6.571448 4.575897 0.78485364 -0.23534742 4.324447 3.6480253 10.328531 -5.3848395 -21.282387 -4.213904 8.901245 -8.264256 -5.1830554 0.6070031 -3.1809745 11.021571 -7.557634 8.806296 -3.5662367 1.7901947 -8.732012 0.14970526 10.723992 9.772175 -21.959438 20.459171 15.3399315 -7.650305 -25.23301 0.758541 5.738199 14.528982 -12.82076 -12.644302 -0.8525513 6.320774 -19.169184 5.3163805 -8.755987 3.250685 -6.707768 1.9261059 -17.217052 10.28728 -6.637599 1.052936 -10.969715 -12.80743 6.7773747 11.911669 9.255761	1,3-bis(diphospho)-myo-inositol 2,4,5,6-tetrakisphosphate is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 3. It derives from a myo-inositol.
10092969	-0.21345314 3.1777663 -4.843144 -3.8427317 -4.1962624 -7.305003 -5.7363067 3.39206 2.1548214 4.675887 8.557574 -8.802975 0.29753822 15.184006 8.529435 -0.9780933 12.181991 -2.0593183 -15.9184 2.0846415 -2.873825 -11.018642 -3.3808532 -6.9142966 0.20078707 -2.7673812 2.4166386 15.534657 -2.8387594 -1.8133245 -0.4813135 -1.5128615 5.6884284 3.2878675 5.654476 3.6035538 0.5284122 2.9781234 1.4128535 -3.6615953 2.092513 0.15189335 -0.99455106 -10.079838 3.698037 -1.9592695 7.6516595 -5.628386 3.4126515 10.067808 7.130396 -3.012828 6.5642395 8.477404 1.4267566 4.890807 -9.061357 -4.158062 -3.7272396 -3.879142 0.09276408 -5.0396714 -2.6609426 6.2008734 -2.9225624 -0.0034662783 3.9171352 4.0447164 1.9136255 5.673896 5.695266 -3.2495897 -4.415471 0.019205526 -1.9944181 -5.915251 -10.623893 12.952634 11.545989 5.6602707 -3.5644424 -5.5968285 -1.6318133 2.336172 2.7460532 -1.8414302 -1.4167342 -4.997088 11.648919 -4.111235 -1.1696723 -3.8880682 0.6437676 0.62804407 0.7351062 2.193519 3.5673645 0.116422884 -3.1633465 -1.7146857 3.1490626 -12.072823 -13.124624 -3.2887995 5.6890316 3.5184505 -1.9362279 -2.6805646 3.2920685 -3.330869 -5.832277 0.83125305 -3.8906147 0.62816906 6.690996 -7.839158 -2.10603 -2.4854016 6.7539425 13.327753 6.6201277 2.0654044 -2.0586905 -3.508165 8.075073 -10.111098 8.782976 5.653945 -8.518111 5.8480964 3.8666325 2.2458 -13.503565 5.408664 16.113697 5.1914487 -1.8207896 -1.8266311 10.342847 13.368662 -6.4918056 -5.6287136 -3.327842 10.78639 9.407987 -11.795551 -1.2164347 1.0970227 -11.654162 0.1773392 3.9943366 -1.479101 -20.21107 5.6403694 -1.3975658 0.47991362 9.027746 6.3140955 2.91678 -9.254798 -8.646981 3.990247 -0.7717695 -8.826156 7.1029835 -4.764891 11.962768 8.155244 -4.5513673 -5.289433 -1.0490333 7.0101123 6.3643713 -1.7524157 -2.832652 0.26708913 6.669013 5.536781 -3.0268002 4.162247 3.6287394 -2.734852 -11.745978 -4.817657 6.645698 -4.2440357 -7.4524417 3.5113456 2.3155434 2.6856227 4.657401 4.0462747 2.3387744 1.4500762 -6.364993 0.5150416 6.3262005 -3.6144052 -0.6867994 0.5221792 2.3348231 -8.567412 4.0722895 6.500999 -1.9410712 -2.0700023 0.9437368 -4.3658934 4.767753 1.8830116 -4.537198 6.3805933 -1.1542058 -5.0176325 4.162938 1.7694455 2.0643327 2.4041653 -0.5282864 -3.1972382 1.5634502 -3.2682323 -5.8000746 1.7332256 -7.6580315 -1.0164244 5.589405 -2.5525715 2.2433136 -3.739845 5.8051257 5.839203 3.1655145 -2.2431278 -2.049315 0.7848588 -1.7587714 -1.0390238 -2.365145 -7.352351 1.3046296 -6.382222 -6.387676 -2.1160216 2.4189124 0.35616493 3.3666184 1.0149105 -1.8359897 2.0524578 1.9204211 6.3820257 3.2537162 2.1623528 -2.59824 -2.9167984 5.2522583 -9.711579 2.3737264 -5.678736 -0.95130736 -9.1778755 -5.555451 2.9306505 -10.040456 4.204271 1.6120875 2.8357854 3.6156316 5.277544 3.8418236 -3.8155775 0.5459676 14.153288 8.446159 -2.0661893 4.7360435 6.8905787 2.4986854 -2.4495535 -17.021694 -2.140915 -8.860574 5.6149597 6.905549 -10.009635 -0.1795687 -0.3210706 12.350281 4.5728884 3.648405 0.5916631 11.25234 -0.14244214 -0.16967937 -8.958483 4.128538 -2.29046 4.1536455 3.7455695	Cratoxyarborenone D is an organic heterotetracyclic compound that is 2,3-dihydro-5H-furo[3,2-b]xanthen-5-one substituted by hydroxy groups at positions 4, 7, 8 and 9, an isoprenyl group at position 6 and a prop-1-en-2-yl group at position 2. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, a cyclic ketone, a polyphenol and a cyclic ether.
22873456	5.096654 13.466556 -0.6578862 2.0480697 3.3007226 -14.469889 1.5774596 8.9993515 8.785052 3.460515 6.814567 -6.4240966 -1.3246921 11.512483 1.2999517 -2.2290878 5.398709 1.5295713 -18.945185 11.354879 -8.362337 -8.78322 -10.173664 -3.8656855 -9.199748 -0.61044014 -2.1401927 9.513125 -3.77156 -7.04475 -1.62326 0.81098664 2.9405038 6.882011 12.627135 2.550684 3.5878701 7.18818 -2.2437947 -4.584925 -5.381806 6.437833 -1.5730083 -6.1431046 -9.469348 0.70960253 4.7353272 0.17074926 1.1497754 1.7334713 12.0003195 -4.1291122 4.6364017 6.1103563 8.344433 -5.4342437 -3.4473424 -3.9183657 -8.903659 -4.89639 2.013291 -3.0834723 5.206988 10.795338 -3.2978961 0.58737415 1.1886239 1.960793 6.5874343 -0.9602198 2.206685 4.750578 -11.686923 6.193064 1.0417336 -0.10135536 -12.146743 9.440516 3.043806 3.5821035 -2.9560447 -7.125522 1.0489573 2.2149706 -3.9142673 -1.7234073 10.33916 3.213123 9.353496 -7.051342 -2.110859 -1.4972256 4.724533 1.2429906 -5.988529 1.4288608 9.487001 -3.6145675 5.332476 -1.6173769 5.006599 4.296953 -10.81967 -2.3648605 2.4121375 -0.3629033 3.348045 -3.589897 2.1431515 12.457789 -8.790712 -4.1494775 -2.736589 -0.46852446 11.382741 -1.4970369 -1.5847311 -1.8633813 8.5866585 4.157981 9.171812 0.07735928 -18.184813 -1.1782974 7.6178846 -12.889115 15.616592 8.75617 -0.24022177 11.841057 5.518128 3.0610754 -13.712549 11.183121 18.738714 0.87232774 11.08194 2.8166842 11.530655 12.267445 1.2513266 -1.7777095 -0.45086482 6.312925 17.030231 -6.786862 -2.6541212 17.0434 -10.955898 3.1305547 10.18332 2.9775083 -18.065018 -0.9553047 -2.1087039 5.5357895 13.185969 12.078675 10.937488 -6.3701544 -7.956694 -0.23142567 -18.275936 -1.6399481 2.737298 -7.764081 20.229208 5.3068547 -10.494864 -3.4856994 6.626375 6.989424 8.412958 -4.086958 -2.0994685 -4.275996 15.283491 5.316466 5.0781355 4.5291214 -3.3940165 0.64936805 -5.1080527 -0.72211677 6.7550254 -2.1059008 1.5999933 -4.2023025 0.9666994 -4.766265 7.8283625 6.9068294 4.041888 -2.5671132 -2.967243 7.0760093 4.244602 -4.2823486 -6.154317 0.53330415 -5.9371767 -6.1481028 7.2538548 9.148228 7.4943914 5.0716267 0.07452036 -3.8973577 5.588174 8.784148 3.9206607 0.70571756 -3.0504425 3.1509194 -1.611249 4.9796505 -0.47037813 4.335968 6.752917 -2.7312355 -5.4852276 -8.828685 -3.972843 3.3174844 -6.900755 -7.777548 -6.1399302 -1.0341967 1.8881103 -3.8694541 2.0573075 6.524543 0.6002346 1.4099728 -4.8985057 -1.6760485 9.729052 -2.6050622 -4.5195155 -5.1045723 2.2492452 -3.4835768 -2.4639797 -2.2687552 6.545558 -2.7853835 1.428369 -4.1687922 -0.37891513 -1.2938452 6.333721 4.1750975 2.6699166 0.18582924 1.0675703 6.804901 -1.1450039 -12.207428 -4.639638 0.6637491 -3.0904038 -2.012207 -4.6648216 -0.92248917 1.9851142 -4.703636 2.6172965 -0.6665977 2.2937305 -1.5454493 2.204348 3.0928586 5.257749 -6.718421 12.832508 7.037299 0.5218855 -10.044052 0.2837976 2.2251456 3.0462985 -8.181641 -7.0991273 1.3975931 4.683611 -9.822793 -0.51261973 -6.051778 5.2072635 -1.2213354 1.3581532 -6.0492463 10.9754925 -5.3798566 1.8971114 -6.854211 -5.689992 1.854764 2.7091124 6.317427	Ethyl-dUTP is an organic triphosphate formed by condensation between the gamma-phospho group of 2'-deoxyuridine 5'-triphosphate and ethanol. It derives from a dUTP and an ethanol.
98681	0.024554268 1.3259684 -0.22540072 -2.8411791 0.03901428 -2.1640632 -0.08240868 2.0205326 -1.918397 1.2857383 1.3188206 -2.1365864 0.81441987 -2.1531496 -0.3921486 -2.1018195 0.9347457 -0.22284436 -2.9967508 2.1659515 -2.0056372 -3.4565086 -0.8441757 -3.546307 -0.47130966 1.195561 2.2042987 1.3629966 -1.4467157 -3.9114504 -0.49895257 -1.9019239 -0.030751836 3.287147 0.98125416 2.957228 0.12163648 3.9127612 0.6517299 3.7270494 -2.1761005 0.41735348 0.10711232 -0.55611646 -3.0596585 0.5652271 -0.015095249 0.3859183 -0.77885896 2.5705378 2.2800434 1.1902725 1.1999842 2.4774306 1.3803426 -0.4128206 1.5250146 -0.04916794 -0.17087 -1.7112572 0.76802784 -1.7427545 2.2411418 2.3922899 -0.9135724 1.0448561 1.3791243 0.107178584 0.6839866 0.51032305 0.67437977 1.1997848 -2.5626183 0.72108465 -0.80104256 -0.90867347 -1.5751668 0.15573445 0.33907598 1.043563 -2.06023 -2.5897682 -1.3287988 2.466966 1.8721347 -1.4913527 -0.94340885 1.262801 2.2161481 -0.5241548 -0.17704634 1.3898027 0.21991108 2.6256118 0.40496677 0.75878334 0.9610174 -0.97613645 -0.27047768 -0.41235512 0.86476815 0.17254582 -1.975803 -1.1140202 -1.0015689 -0.2838914 -1.4650364 -0.87700933 -0.75341547 2.711047 -2.09212 -0.5145354 -2.579881 -0.3721799 0.4425703 -0.74177885 0.6592391 2.3479266 -0.6003502 2.188141 1.4105445 -0.32592374 -1.1248984 -0.70128703 0.9884844 -2.2690387 2.833388 2.8961837 -0.17583221 2.1576238 3.0003784 0.3555992 -2.3937304 2.6114058 2.1997793 -0.17111704 -0.11822416 0.38267213 6.0063396 0.9545021 -0.5181167 -0.5656582 -0.22000243 2.0470562 2.9282925 -4.443534 -1.2282712 2.2385626 -1.5896844 0.85883176 0.66962224 -0.65577096 -2.0748785 0.77158886 -0.32946748 -0.17242487 3.431795 2.1463017 3.500956 -1.460802 -4.6998982 -0.103115395 -1.8371888 -1.8790605 0.7894492 -2.346944 3.9109993 1.929572 -3.6578612 0.69693506 0.28698602 1.7577921 1.8358933 1.3218615 -0.23218249 -0.34064507 3.963069 3.4806678 -2.58821 -2.711755 2.0905633 -0.6356884 -2.3962567 2.1426706 2.2821894 1.3495091 -1.7713313 0.5251546 0.084451884 1.5598719 2.539891 2.1814506 0.6508975 -0.86243916 -0.6843751 0.0200402 2.5312772 1.8818442 0.80336726 -0.6559741 -2.5746593 -0.67461514 0.4355645 2.5655234 -1.6676192 -0.8844737 1.5970345 1.3037475 0.99050516 2.0542645 0.14306556 0.45010573 0.9294132 -1.5094123 2.4854276 0.36535332 -3.5389333 -1.7771146 1.3096529 0.2014041 -0.29797563 2.9492521 -2.381961 2.140506 -3.0157237 0.8655723 -0.4975416 2.6942422 -2.2925792 0.38377225 0.29505482 0.3733112 -2.937306 -2.0327284 0.63049024 1.2223486 1.8007871 -0.05964367 -1.5037218 -0.32868904 1.2578138 0.68658835 -0.4292372 0.5967618 0.793923 -2.1148708 0.5569332 -0.42471442 -2.0952451 0.4025955 3.7875943 0.7119809 -0.76455015 0.020715384 -0.94057745 -0.94496554 2.8320897 -0.60856456 -0.06368141 -1.7441428 0.657226 -2.9384005 -0.90503377 -0.4623719 -0.05431938 0.3693213 1.0670744 0.3546001 2.3109815 -1.5698266 -0.9225019 0.26403752 2.2919018 2.0748494 1.8084159 -0.40656027 -1.8467695 -0.69686174 -0.49396873 -0.38747188 -2.3853333 0.98127687 1.2179276 0.06751056 2.176161 -0.21669248 0.8136785 0.079676226 1.8996665 -0.8448377 4.5225196 -1.7277628 2.7563694 -0.6350199 -0.48340178 -3.944541 0.7133884 0.16993877 2.4389648 2.4092367	Propionylglycine is a N-acylglycine obtained by formal condensation of the carboxy group of propionic acid with the amino group of glycine. It has a role as a human urinary metabolite. It derives from a propionic acid. It is a conjugate acid of a propionylglycinate.
135912259	6.408417 14.626996 0.7582167 -0.048973322 4.015439 -15.119674 -1.1011642 11.583608 9.621984 5.2652545 9.349057 -9.09821 -3.5171986 12.164857 2.6101336 -4.342068 2.6557307 0.26146728 -20.550203 8.666354 -11.6238365 -10.970627 -13.618919 -4.01864 -11.124971 1.6257746 -2.9444227 9.026408 -2.2006898 -7.972719 -0.7528 0.466056 3.161985 6.7725296 13.995588 2.4807663 2.2880726 7.908534 -0.7008395 -4.347213 -7.1293464 3.2398267 -2.1871622 -5.8294 -8.393689 2.4945478 5.6386156 -0.22043237 0.016413867 -0.6181278 13.834305 -5.7438226 6.9424005 6.494315 9.931573 -5.231728 -1.9411011 -4.4430943 -10.262791 -5.8101234 3.317801 -2.737976 4.429914 6.6493053 -3.0373898 -0.13978957 2.7118685 3.0562048 4.3526254 -0.8335277 1.7502964 3.5198648 -13.207196 2.276572 -0.618501 0.4678323 -12.143217 7.9835453 4.9413595 3.711665 -2.85953 -8.949292 0.8106405 2.4289913 -3.571423 -0.53379315 11.240084 5.220786 8.0908 -6.491024 -2.8294597 -1.4977431 3.0444877 -1.3179734 -8.1512165 2.137665 9.808648 -2.7597373 4.0502915 -0.8129761 5.2789655 3.174765 -10.861626 -0.93646514 2.4258308 -2.699084 3.6996455 -2.9147363 3.92234 11.869264 -10.526464 -3.2992628 -2.3967793 -1.3930273 15.200657 0.04017739 -0.7886584 -3.1053267 11.297506 5.4686227 12.632931 -1.8909056 -21.442713 -0.4917931 8.489942 -12.940843 18.040787 8.469091 -0.31145942 11.734148 4.9810104 2.3055086 -13.929725 10.215726 18.805418 2.2620249 11.435535 0.088834204 13.138115 11.697211 2.7398198 -3.9837584 0.39308745 8.856238 15.933781 -6.171682 -1.9382924 18.578382 -12.439053 1.2709031 10.695339 4.207461 -20.07983 -3.3524544 -1.4792118 4.0486197 14.028425 11.980106 9.174788 -6.02942 -4.8439345 0.45465887 -17.799911 -3.4030175 3.4802818 -10.641353 18.476074 5.4748487 -9.698423 -2.9268928 5.3405223 3.9065986 9.312682 -7.273489 -0.011298455 -4.1784687 12.371983 3.61837 9.855479 3.7704523 -4.038112 1.3197818 -2.528634 -4.1689763 6.2678504 -3.737563 0.82555115 -2.5897682 1.830707 -5.0853505 9.952461 7.09403 1.310453 -1.7255882 -7.3345833 4.2584424 1.301455 -5.6780314 -5.7618823 -0.47362053 -4.408473 -7.2192984 7.987286 10.802719 7.0231123 5.614376 0.7745482 -4.591188 8.897887 9.166958 2.751421 2.5887022 -2.5367754 7.158848 -2.2231486 5.888712 2.9426312 5.5487914 5.6048784 -1.84847 -3.8902686 -13.516177 -4.7428403 2.6473305 -7.0204725 -10.409895 -2.6324053 -5.978346 2.6192083 -4.8772316 -1.7257907 7.313133 0.36179742 0.010701746 -1.785433 -0.7491812 10.82294 -3.9911287 -0.12381868 -3.986534 3.6499088 -5.85092 -3.7488537 -3.750974 7.564541 -1.5196464 2.0265484 -2.1294417 1.4191108 -2.0535374 6.096757 3.8377388 4.459054 1.1572173 1.2353711 8.070403 -1.2201144 -13.384338 -3.5916083 -1.9022223 -1.9784366 -2.6554987 -2.0650895 1.0671304 2.4940126 -3.8930163 0.831189 0.95679945 2.1408439 -1.2898703 1.3543812 6.808612 7.449411 -5.9226875 14.09127 4.4535003 4.789372 -10.643688 -0.17997845 2.8158565 5.7550225 -9.176632 -6.095908 -0.21111663 5.325059 -10.147412 -0.93202853 -6.374191 2.2187605 -4.325924 3.8489313 -2.3188066 9.44651 -5.926551 2.1125953 -6.8333387 -6.0081973 4.2057223 1.2454304 5.2622223	DGTP(3-) is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of dGTP arising from partial deprotonation of the triphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dGTP. It is a conjugate acid of a dGTP(4-).
3018505	0.14732766 2.7356122 -2.3785303 -2.0174303 1.5403177 -2.729974 -2.9360497 1.8170617 -1.7205633 1.399108 0.21467054 -1.9376227 1.1900902 1.0314904 0.09373751 -2.3921041 -0.18769103 0.043492295 -3.5311663 1.2754872 -0.9802606 -1.0785474 -0.68035054 -1.7380261 -0.74230623 0.39117637 -0.40824705 1.3884383 -1.2700949 -2.436829 -0.10660007 0.5083829 1.431731 2.0389168 0.33520892 0.6028135 0.26665398 0.61861026 0.35723928 0.65217626 -2.2693765 0.9689467 0.5129713 -0.103440106 -2.75525 -0.044959188 2.0947585 -1.8527141 -0.8790634 -0.87343633 1.4425617 0.0028481558 1.891656 0.9560854 -0.63301307 0.44457874 -0.22179164 -2.2178822 -2.0108778 -1.7140588 -0.11709218 -1.4070369 1.2326604 1.4139699 -2.4591897 1.6125884 0.14014949 0.77951896 -1.1902807 1.0129826 0.6966176 2.703116 -2.9602497 -1.7078267 -2.037663 -0.25276843 -2.9656086 -0.021207869 2.1531677 3.4219925 0.3626313 -1.2940857 -0.39574355 1.3919888 0.119466364 0.36989093 0.97021437 0.73873323 2.1884308 -0.1613468 -3.7759209 -1.243284 -1.3402272 1.2322756 -1.0228221 -0.14068735 -0.10475795 -0.049112946 -1.4884377 -0.14876927 0.9454391 -2.2731185 -1.6062148 -1.4927353 0.9325483 -0.67979866 0.4628773 -1.2830962 -0.6436412 1.1120331 -0.34267488 -1.5700338 -2.3015065 -1.0211416 2.0430894 -0.8828289 3.2253335 1.3623254 0.08628159 2.5556087 1.4794192 -2.5682793 -1.9828359 0.82138443 1.5407803 -2.7742372 3.95058 1.5187166 1.7945043 0.7027955 2.7737608 0.25649673 -3.0789258 1.8626492 3.4918833 0.23253708 -0.3745287 -1.3841238 2.0409162 2.1757278 -0.13123955 0.034168437 0.2969897 0.8938428 2.8655615 -3.297529 -0.76670474 2.0140178 -4.3971543 0.48197967 2.8594966 -0.4866009 -2.395756 -0.07320483 -0.6576979 -1.3035922 2.06957 0.595366 0.8276687 -3.5589204 -0.3149133 -0.051992003 -2.4055264 -1.1931764 0.92510843 -3.522634 4.42771 1.2965603 -0.09015983 -1.432675 -1.8296374 -0.8711202 4.016705 0.24713771 1.38481 -2.156114 1.6809772 0.56474674 -1.1967599 -1.1288291 2.1048553 -0.8775604 -1.4885005 -2.105615 2.7346444 -0.53883183 -2.6921396 0.8049259 -0.41250443 -0.22604619 6.6215324 0.37557688 0.5216048 -0.566718 -2.2139852 -1.5361527 0.94777715 -0.49038666 -0.23432507 -1.0084878 0.6545031 -4.014733 0.59153044 1.2348218 -0.6060934 1.1777173 1.1731021 0.709718 3.3363116 2.2236202 1.1369007 2.4990678 1.6368902 1.8815259 2.4109871 1.7942272 -0.8689589 1.5821435 -0.28306067 -0.14352228 1.4833405 -3.1509197 -2.8026736 -1.0688357 -2.7719283 0.34832183 1.0870471 -2.2473404 -0.6229223 -1.3491437 -0.40235913 1.9655238 -0.5699378 -0.9639584 0.22216743 1.9677007 -0.22771046 -0.4364376 1.7634321 0.1869818 1.405073 -1.3615105 -1.9517038 0.45325637 -0.1384834 -1.2823585 2.392615 1.0839529 -0.60610557 0.3214922 2.0809026 1.1295074 0.25539237 0.33744496 -1.4352698 2.3535523 1.8489175 -1.4762489 0.80515105 -2.8250957 -0.34138992 -1.7002927 -1.9238008 0.8699657 -0.15673977 -0.4643114 -0.5781415 2.1637187 0.86806417 1.3087271 -1.1066144 0.67894053 2.5499182 2.8317814 2.3434536 -2.632473 1.2275796 1.3316878 -1.910814 -0.25260925 -0.76679724 -1.9315199 -0.42511326 1.181397 0.7883955 -1.6732229 1.7909229 -0.4268638 -0.8101561 -1.9627242 2.5840034 0.041929618 0.55207056 -0.29379958 0.2306623 -2.500111 0.8426968 1.9688758 0.8555303 1.0126252	Thiazole-5-carboxamide is a 1,3-thiazole in which the only substituent is an aminocarbonyl group at position 5. It is a member of 1,3-thiazoles and a monocarboxylic acid amide.
7456	-0.77785563 2.6030354 -1.1950355 -2.231672 0.09624173 -5.1284757 -2.8712509 0.94738436 -1.8774731 1.1021714 3.310922 -2.954883 1.3955148 3.5378208 2.106255 -0.5336174 2.1520233 0.72515154 -4.841352 2.6391246 -1.263477 -1.609423 0.8976592 -3.6050715 0.538156 -1.7930691 -0.7909546 3.699423 -1.2437642 -2.1701524 -0.32669342 -1.4215465 1.37189 2.3112144 -0.2426872 2.363697 0.5550262 1.4105394 0.75293595 0.53471434 -1.0664973 2.3614929 0.64273125 -2.8075993 -0.2737458 -2.2668924 3.0042014 -1.1533959 -0.41538924 2.8407984 3.6762187 0.117926836 1.2013762 1.9568907 -0.44536877 -0.10684192 -2.1310117 -3.320885 -1.7973034 0.011328667 -1.0835388 -0.76652193 -0.62291074 0.99597013 -0.90512496 0.35586783 0.13606647 -0.042882025 -0.018066734 1.9916887 0.33819076 1.5730464 -0.5066237 1.5235626 -1.1382191 -1.8559647 -4.1008368 3.2400064 2.7344058 3.8600285 0.3137244 -2.9532044 -0.31921485 0.054828875 -0.08761613 -1.5229887 -0.4406904 -1.2690307 3.8574216 -0.72951853 -0.72468185 -2.3632655 0.085179254 1.90842 0.91739166 0.55061245 0.75232536 -0.2742616 -2.9825375 -1.1272695 -1.1060721 -2.454422 -3.0879145 -2.2183077 2.2173374 0.87122905 -0.3950827 -4.233407 0.5828308 1.0129306 -1.2733501 -2.6376252 -2.4476569 -0.35347593 3.5598924 -1.4472884 2.7058566 0.526056 0.07624928 1.592799 0.6311852 -0.693719 -2.1315506 -1.3309385 3.8880587 -3.2216377 2.2561467 2.5785244 0.36811075 1.2163594 2.157271 0.8336625 -4.155922 1.4536248 2.3756673 2.1947732 -1.5723033 -1.2580652 1.8479632 2.9784026 -1.2563869 -0.31832495 -1.2415956 0.79084045 5.05775 -3.6466222 -1.0281898 1.286633 -3.1907673 1.5847524 4.0896554 -1.7145557 -5.3086348 1.8489418 -0.8366425 0.9141006 2.027246 0.2243049 1.3329365 -3.7826107 -1.8071977 -0.8508695 -0.71737564 -1.5565903 2.8452697 -1.7698702 6.107564 2.8371804 -3.4163835 -1.8144734 0.9422427 0.93625903 2.7081375 0.7020726 1.4501351 -1.5437897 2.7847092 1.0195063 -2.709822 -0.24902222 3.7988687 -0.6956273 -3.4789908 -0.3989674 1.780729 -0.2847839 -4.213459 1.2700108 -0.7113664 1.1675 3.3310556 -1.0230244 0.49323434 -1.2136183 -3.1707413 -0.9878462 3.6455543 -0.12839775 -0.23045592 -0.604788 -0.8573707 -4.0906215 0.9891125 2.2760544 0.41981146 0.49460998 1.1991547 0.53641635 3.4621143 2.4394689 -0.79470265 2.5843668 0.6023962 -0.6988489 1.9404254 1.024752 -1.9350027 1.2301769 0.9900217 -1.44596 1.7229908 -3.075072 -3.4302397 -0.4651941 -3.6041434 0.44866997 2.6394532 0.11977504 0.05053368 -1.5287482 2.282526 4.7661037 -0.28296036 -1.4186563 -1.2757429 1.0018535 -1.2968262 0.3969613 -0.14677618 -0.85087985 0.20853095 -0.65047544 -1.2230701 0.422701 -1.22347 -2.1905262 1.6491973 0.29699332 -2.0700665 1.3183682 1.249904 2.6816323 0.8654519 -1.0099832 -1.6689988 0.3909904 0.8137915 -1.682314 0.18491426 -2.6740997 -0.89346254 -1.6305096 -2.7369502 1.27526 -2.8187869 -0.9403986 -1.1421349 0.6681973 0.5890971 1.422997 0.7070934 -1.3959143 0.92561024 4.525884 4.2080755 -2.251509 1.3148886 1.96587 0.22591409 0.47353283 -4.5439267 -3.2945921 -2.5528884 3.3214111 1.8363452 -1.5950468 3.1030674 -0.82357526 2.2902167 -0.8425312 1.8215752 0.9552555 3.7837465 -1.6350807 0.43279815 -2.5065563 1.2647274 -1.2714678 1.2098125 3.5096526	Methylparaben is a 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries. It has a role as a plant metabolite, an antimicrobial food preservative, a neuroprotective agent and an antifungal agent.
129320300	-0.401309 5.5518003 3.338549 -2.6200938 -1.4779129 -13.712742 1.1629469 2.3081717 5.6500425 3.2219746 4.2690864 -3.7809293 -4.469407 2.1669445 0.6107721 -3.3525822 0.6018218 -4.823374 -12.963663 7.096789 -8.359272 -10.614276 -8.541603 -4.6758614 -6.632478 0.81733537 2.48248 5.346456 -0.6529808 -5.3045664 0.25875056 -3.9566908 0.8511739 5.8535194 10.41314 2.147313 -1.4831545 6.59879 0.33531508 2.4997842 -6.5334897 2.357512 -2.116101 -1.7142963 -4.067647 0.5609772 1.6384264 2.584458 -2.1126919 8.985933 9.703878 -2.34438 6.7432985 2.9494758 10.482253 -1.6306722 0.112568736 3.774399 -4.7180552 -2.6685326 2.9431942 -4.358864 2.3122306 4.3430834 -3.4715903 2.946633 5.0872307 1.4705738 2.3131711 -4.234465 0.80150235 4.875497 -10.045913 0.8629385 -2.957609 -2.7987757 -12.42155 4.3517094 0.063571945 2.9207478 -6.4486284 -5.974823 -4.5681305 0.5731401 2.7289557 -3.14339 5.3094473 4.759066 6.286509 -0.31453544 -2.5290182 0.23114525 -0.22533897 3.0588164 -4.69738 0.23321654 7.913252 0.44970706 0.15446967 -1.372833 7.5370364 0.64237034 -7.794695 -2.1492484 0.27290225 -0.8146348 -2.0985892 -1.8399696 1.7736728 5.3117394 -6.597866 -0.7334634 -0.8345137 0.47656256 9.267006 -3.333724 -1.0298967 1.5866193 6.35727 4.498333 7.6488333 0.4650792 -9.389152 -1.6699376 4.4663367 -11.575988 12.601477 8.144723 -4.835643 5.3770056 3.2053158 2.7253628 -10.078367 10.636271 11.673441 2.617915 4.5785255 -2.5742073 13.049276 6.981872 -3.1056616 -1.0241485 0.17448881 5.2633467 14.368103 -8.478643 -2.1984754 11.769639 -6.7676682 0.58767354 4.6070013 2.6747742 -9.144216 0.60651094 2.2438319 2.4184036 10.794931 6.8554606 11.607891 -2.6732087 -11.002103 2.0701745 -6.9277706 -3.3874722 3.0997245 -5.367543 15.102812 5.3728676 -10.215775 1.0574121 5.244013 8.573686 5.0516677 -1.1808829 -1.7310344 -3.0908518 11.221183 9.162214 0.47095585 -4.761533 -2.975257 1.987212 -6.139372 0.63166326 0.8818471 -1.818272 -0.20381013 -2.1309335 3.119916 1.2512378 5.8096104 6.3794723 2.967877 1.6064441 -2.478812 2.109523 3.1167839 1.0254194 -0.83980817 0.3675196 -4.505047 -1.6096125 4.8975472 10.206303 2.915465 0.9493358 1.2893679 1.599077 2.8640845 6.4196935 0.13561206 -3.711246 -4.851208 -0.95201975 -2.530517 3.9882438 -2.5957942 0.5442719 5.4258738 -0.2652545 -2.2055387 -0.37341145 -3.5188181 5.6465592 -4.752021 -5.7454004 -3.880947 1.9983602 -0.8786857 3.6704805 -0.9102994 4.590179 -1.3501954 -0.25020254 0.86029637 -0.36155173 6.902995 -2.606506 -6.651719 -2.4610994 1.2281507 1.3646973 0.06276888 -4.2439537 6.6999807 0.12777628 -0.10248009 -1.4118474 -1.655517 -1.314995 3.6074154 1.9746482 -1.7181399 2.6527956 1.1875551 4.1138754 0.7799398 -8.433752 -1.1646724 2.1569085 -1.4134686 -2.9791567 2.0784245 -1.6554122 2.5297768 -1.4457389 2.5158093 3.149238 6.418705 -3.5499246 0.76285595 1.1437849 4.5652075 0.62084246 10.684915 6.654195 0.70660955 -6.02559 2.2451098 3.8943167 0.13179523 -2.5691848 -1.9269383 0.70781136 6.7725034 -5.3256655 -1.6216025 -2.7305448 5.1050286 0.5191466 8.100182 -2.6813893 9.534234 -4.838273 1.7100999 -9.666506 -4.983852 0.3078653 6.135749 3.2544863	N-acetyl-alpha-D-muramate 1-phosphate(3-) is an organophosphate oxoanion that is the trianion arising from deprotonation of the phosphate and carboxylic acid functions of N-acetyl-alpha-D-muramate 1-phosphate. Major microspecies at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It derives from a N-acetylmuramate. It is a conjugate base of a N-acetyl-alpha-D-muramic acid 1-phosphate.
24779510	5.1406517 7.7170687 2.723236 -7.159511 6.377101 -5.805379 -2.9731712 6.365113 -5.677733 5.56751 10.8733015 -9.203752 1.785745 2.6779058 0.05867575 -5.9668455 -2.33393 6.220649 -16.200682 1.3912339 -6.7890415 -7.346702 -2.0120385 -13.288098 -8.06748 9.556877 -0.68275857 14.037843 -7.533818 -9.028248 0.15561366 -5.928255 -3.2818687 7.0210176 11.827954 8.890523 -4.0998936 19.790388 -3.5375571 5.640214 -3.8358884 -9.61936 -3.955468 -4.484641 -13.458614 2.8347874 1.9349293 0.70167774 -0.20580445 4.3100834 11.220055 1.963914 9.746423 3.3351164 8.110537 -10.393376 1.1234183 -0.995053 -2.1003938 -7.574471 -0.062476475 -13.554111 4.115513 15.438283 6.762031 1.6035949 1.3774191 -4.7159753 6.198729 -4.858916 0.19302708 -0.026656598 -6.843808 7.755849 -1.1898954 4.571831 -6.2055573 8.3757305 3.2844572 4.468031 -7.2079415 -0.9576087 0.97504836 6.8544292 0.2610285 -1.4187227 7.0952506 5.2932253 17.886974 -6.117684 -0.69903725 5.9457912 9.265788 -4.253093 -3.169246 1.2194402 5.063854 -0.68405885 8.252788 9.430923 7.995603 6.315526 -4.9331355 -1.5009558 -12.436503 4.724454 1.9815984 -2.2020135 6.642832 14.355015 -9.703875 3.2455502 -14.080643 -2.1906898 6.08935 4.66214 -4.678022 4.1419287 7.290474 10.935852 17.07888 2.7210994 -10.043085 0.86803657 6.106608 -26.132824 14.04676 17.182726 -0.5049217 12.088855 14.046312 -10.01357 -6.7148333 6.1288476 9.889821 -0.8342474 6.272774 2.7425253 18.413073 1.8343455 -8.570201 2.1499693 0.64052415 5.4684362 16.675041 -19.103167 -2.7649715 16.95645 -12.657186 1.138714 5.264934 0.6723137 -13.1539 2.6942253 -6.6872225 6.94076 5.5793295 15.43961 20.133022 -2.1051655 -11.36836 6.062795 -9.291903 -9.125786 13.12175 -0.64677906 6.6570888 12.350299 -6.6704617 10.309401 9.525947 14.422283 0.5534644 0.60859823 -2.8840566 -1.0705408 21.791388 5.6539345 -11.315124 -14.905926 0.4854343 3.73028 -6.9704413 -4.3416524 9.197051 5.5489902 -4.159018 1.9912283 5.1243424 8.894815 5.4235816 18.232769 -3.0449193 -2.1313787 0.20397326 1.7613729 0.8552772 7.397389 4.0935154 2.6760824 -9.1929455 -1.5266222 4.1304812 3.3409548 6.263705 -5.509616 -0.41366628 -1.9724112 2.091622 2.4795096 -6.1178336 -2.0128067 3.563267 -10.357128 -3.149534 0.07430092 -5.109051 1.6941726 13.415369 -4.5884337 -4.1427917 7.6998334 -5.815044 4.142021 -21.588125 -1.4686532 -7.778703 -0.907716 -3.714699 7.073303 3.5631807 5.501484 -4.861592 -7.232835 3.6121144 -0.5374143 14.706979 -1.4105723 -7.920572 -1.4152931 -0.21001178 -1.6032355 5.313335 -6.059151 7.074663 4.535252 0.79077315 -1.6341487 -2.5915506 10.2271385 5.070212 2.7416687 2.735158 2.0009031 1.4044242 -2.9964397 6.8202233 -10.433978 -7.9861274 -5.7064714 4.7790337 -6.3931084 -1.2197092 -7.6072426 11.931281 -0.23997883 2.4733675 -7.676214 9.095999 -4.7566643 -6.0360265 -2.438349 3.7052767 0.18483289 5.748232 15.957448 -3.3984556 -8.179869 8.891016 -4.9029465 -2.566087 -3.0788994 -6.9622464 -1.8665925 11.7593775 3.6963453 3.9582016 -2.7921612 6.942138 5.4481807 9.647912 4.484772 8.506849 -3.7378545 8.435056 -9.013831 -0.22990426 5.07635 4.815126 7.344805	1-oleyl-sn-glycero-3-phosphocholine is a 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as oleyl (9Z-octadecenyl). It is a 1-alkyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine O-18:1.
134822044	1.0371203 3.3305852 -0.90496755 -3.7698443 -3.230964 -3.221432 -2.7396393 1.1720372 -3.5753622 3.9919431 4.457183 -3.252708 3.4088745 3.0272696 1.675457 -2.7252893 2.3915431 0.48301926 -6.3841915 0.71983624 -1.189648 -2.7324884 -1.9456027 -4.1194854 -4.3342714 0.09582997 2.6824615 8.47025 -2.1430645 -3.0349262 -0.8170688 -0.9035939 -1.1419394 2.4545982 7.2853284 3.9948447 0.35830128 1.0909748 -0.19316782 1.6408839 2.158433 -2.059295 0.07338229 -1.5895691 -2.9468439 1.3590467 0.20634918 -0.5897254 -1.0045595 1.0892876 4.1194043 0.17156275 2.4023824 2.1848004 1.1524218 -0.94007385 -1.8955177 -0.021563157 0.6850693 -2.575421 0.71609634 -2.8083174 -0.12352982 5.0662036 -1.5051017 2.6304548 2.470741 0.47588536 3.1748214 -3.408607 2.8837836 2.521217 -4.751218 0.44145617 -1.9738795 0.43178487 -4.26819 3.5617433 1.8944129 1.9829441 -3.280272 0.52066684 0.2814558 4.1077003 0.52311206 -1.9777967 -1.341541 -1.6808817 4.802288 -1.8583397 -0.29445082 0.41501164 3.192031 0.39808744 -0.95361304 0.67730415 0.26123232 0.09307524 -0.58298606 -0.03341146 2.6071908 -1.1409307 -2.8246608 -2.1025805 -1.5546275 1.7252651 -2.227676 0.063286275 1.6196704 1.8828652 -3.2452211 -0.5656119 -5.9937763 -1.9696348 -1.2556422 -1.1475292 -2.6182673 3.4396155 2.0750906 5.3790445 4.0594487 0.2526917 3.4723635 1.3094348 1.7017475 -7.151422 4.915676 4.7946053 -2.5085907 1.2846086 3.7858076 -1.6691214 -3.4164636 1.0948062 2.0487034 -2.0929492 -0.7144778 -0.14817604 6.5416408 1.6048117 -1.1492561 0.37990108 0.07774697 3.131138 2.6358848 -8.691908 -1.6248697 1.9672266 -3.6107056 -1.5798905 -2.531529 -1.5136275 -5.656713 3.2155693 2.6577873 -2.0835588 -0.16482389 3.8115892 5.0312915 -1.7248825 -4.234188 4.292148 1.3000569 -3.4529843 1.3783915 0.34046274 1.027087 4.0868464 -2.478708 0.15234107 -0.44049817 6.0074587 -1.1012372 1.535784 -2.7599165 -1.0432142 4.6249604 2.4344282 -2.3492658 -3.8350775 1.1171768 0.068347044 -4.3166385 -0.5836165 2.2764993 1.2965658 -3.8767161 -0.15030658 0.9084184 1.6931304 1.9057108 5.5468516 1.7345479 -2.7165349 2.1371763 1.6248534 4.232347 -0.4137193 2.4209852 1.9683726 0.2495364 1.0444794 0.98807275 1.3580769 0.20191255 -0.74477714 1.5617908 -2.0186744 3.5306368 -0.63170946 -1.0868584 1.3246101 1.4342792 -3.6251187 1.462024 -1.6875125 1.2590935 -1.4618552 2.62276 -0.6195588 -0.6488541 3.34121 -2.1223054 1.6930991 -4.790252 2.8339155 -2.1444163 0.9180752 -1.1681014 3.132728 0.8274429 1.4455448 0.22763328 -2.4343772 2.7286882 -1.8006616 0.3700244 -3.1489327 -2.4819489 -4.124571 -2.981577 1.1349001 1.3008125 -2.0299118 -0.19483109 2.3236992 -2.7921073 -0.113452226 -3.0081775 2.9078598 1.5390531 0.20477964 0.5692078 2.024367 0.98711807 -2.425415 3.1736906 -0.5268088 -0.7510191 0.13104668 0.156647 -2.6033337 -2.4444096 -1.6499571 -0.27703452 3.393879 4.22659 1.4606143 2.3654456 -0.81864 -1.8351676 -2.248933 -0.09161712 1.3088042 -0.20134962 2.5615737 1.1920375 3.000776 2.1881232 -1.6430061 -5.9772882 4.476694 -2.1187546 1.7198734 2.6328464 1.3815354 -1.7730087 -0.1708985 3.244086 3.8774614 2.569677 1.7543584 1.5114341 -0.46508622 -1.4104599 -1.7855878 0.18467808 1.606679 0.6357273 0.467883	(S)-8-oxocitronellyl enol is an 8-oxocitronellyl enol in which the chiral centre has S configuration. It is an enantiomer of a (R)-8-oxocitronellyl enol.
102318052	1.6512396 7.941166 3.8542428 -11.1405945 3.382017 -15.855309 -1.5204937 8.695114 -2.0213306 5.7022758 5.0419016 -16.378891 -4.3852887 -1.8767304 -1.0778338 -6.203009 -1.8381928 3.98408 -23.02021 4.0375233 -11.5050335 -13.441939 -4.9699464 -22.6117 -8.13241 13.198771 2.6472263 15.095326 -7.968987 -9.182531 2.656968 -7.9936256 -0.44255477 12.119125 16.95888 9.365473 -10.230938 25.215189 -4.9351315 11.179771 -9.010455 -12.534136 -1.864217 -1.6430635 -16.496294 -0.67535317 -4.6474743 7.8350534 -1.432246 20.32172 12.707529 4.485978 11.998945 6.5558434 13.036176 -10.268576 1.9222244 2.657514 1.2860909 -5.4458413 -2.0631146 -20.55173 3.3913703 20.080711 6.98907 -0.29319346 0.97360945 0.021692544 2.6712441 -5.941364 0.08243543 1.1150681 -9.588403 12.230565 -3.619862 -1.6659926 -7.616333 13.478599 0.9666969 4.049921 -15.165634 -6.3408628 -0.6284642 9.942026 5.992703 -3.5771163 10.445709 6.2199183 22.085253 -9.473861 2.4304304 8.816947 7.713803 -1.1634979 0.9473307 -3.3838685 4.1908493 0.69431585 5.802269 10.700965 12.354342 7.100482 -13.282345 -3.3997579 -7.7933383 9.171883 0.62668264 5.2023344 6.1092434 14.960157 -10.593229 10.339859 -10.230485 -2.277647 8.931444 -6.5940194 -4.002614 7.9740043 12.309488 17.968567 20.261932 8.36729 -17.49151 -2.096238 5.7201567 -28.18294 16.642897 19.210371 -5.8425884 10.60066 17.693998 -9.361492 -10.240246 11.482583 18.39106 -3.4402144 8.406146 3.5174417 26.448298 2.4745502 -15.135045 2.4446669 1.8351594 9.942418 25.267723 -25.308722 -10.705997 21.863369 -16.952032 3.6762376 9.626604 0.6720834 -13.695598 6.494117 -8.648311 9.2066 16.92602 19.669926 28.379955 -2.397819 -20.819407 3.9225402 -10.727034 -12.314184 13.620792 1.1627412 20.70126 15.570199 -9.011622 10.993001 7.9767666 17.706514 1.5848123 -1.4417067 -5.4230795 -1.3564341 25.308723 12.748663 -20.905495 -22.125816 -2.3302033 2.2226489 -12.413697 1.6216295 11.702028 6.1155477 -2.2433069 -1.7288128 9.947347 14.322745 7.630589 21.591719 -4.8837037 1.4752271 -1.4958687 5.6906514 1.4528258 11.163605 8.684526 2.6233222 -10.52399 -1.4726305 8.342755 10.676803 6.15606 -14.170416 -0.8939784 0.6188517 0.49423468 4.6704445 -3.5000727 -2.9167194 3.3867044 -15.362249 -3.4227662 1.6540117 -12.339116 -1.1422644 14.797365 -9.502028 -5.818959 8.2243 -6.3669953 10.415531 -29.22057 -1.1052318 -11.55098 2.5771816 -8.032385 14.086519 0.18771592 4.448323 -7.6106634 -6.1854014 1.2060004 -0.35401386 21.449284 1.26011 -11.914242 -1.0710891 -3.292843 -5.920735 4.6571975 -5.312243 11.177224 6.957389 2.2622309 -7.4057164 -7.1191883 9.630173 10.638266 0.5787023 -4.105962 7.1278286 3.3971255 -0.5931645 9.614442 -17.796537 -12.817934 -3.2839093 -1.3501482 -11.905504 1.8239418 -6.043317 9.946128 -1.4570369 5.143675 -8.877241 14.284329 -6.4467998 -7.6113486 -5.2202373 0.95429546 3.534618 9.724062 23.097275 -6.585457 -10.327632 12.398862 -4.4920797 -7.9734735 -3.033555 -3.4228182 -4.3504953 17.267868 1.5961586 -1.4375674 -1.5576878 14.722042 8.928683 12.400027 2.0602837 15.941746 -1.9223067 6.227325 -18.676735 8.089168 -2.1636987 10.011726 10.107605	1-O-(alpha-D-glucosyl)-29-keto-(3R,31R)-dotriacontanetriol is an alpha-D-glucoside that is 29-keto-(3R,31R)-dotriacontanetriol having a single alpha-D-glucosyl residue attached at position 1. It has a role as a mouse metabolite. It is an alpha-D-glucoside, a monosaccharide derivative and a ketone.
135476781	-0.29878157 9.804442 -1.3314629 -0.45527354 2.3295808 -11.464458 0.062023744 6.081216 4.7386017 3.7204406 5.5190034 -6.5623074 -2.2484877 7.7812223 2.2502587 -3.0968566 3.804465 -2.2141612 -18.626831 7.9581013 -6.859046 -10.862446 -9.148383 -4.1396265 -7.6570187 1.067331 1.5475142 5.0704184 -0.2599129 -5.398249 0.5686354 -0.21733817 4.5860443 8.538511 11.882384 5.8098497 -0.019756004 5.5261846 1.6632825 -1.9205602 -4.0154257 2.3470244 -3.5013235 -2.9166431 -5.6022453 0.83062124 3.4453409 1.3976675 -0.15073645 7.8640924 6.936616 -1.6028954 5.4713907 4.0479665 7.293889 -2.1651413 -1.295866 0.66084576 -5.829825 -3.6464095 2.471421 -0.7937581 4.6105833 4.651857 -5.3350096 2.6685116 1.829437 5.4875493 0.24529955 -1.6685953 1.8696214 3.7959661 -9.907664 1.1085616 -1.1815767 0.14107014 -9.26527 7.6859584 2.8941138 5.5635295 -4.9069157 -7.477681 -0.7349442 3.3906298 -0.5971889 -1.0364295 5.1902585 1.672999 5.485911 -3.502415 -4.1223726 -0.9105879 1.3121984 2.6913123 -2.457297 0.13854907 6.860654 -1.5737998 0.44530904 -0.6721902 5.030276 -0.00047160592 -9.914521 -1.3567206 4.7782803 -1.547025 2.8689678 -0.21142048 2.7214053 4.1366086 -8.002034 -1.2640086 -1.7540576 -2.1071088 9.37478 -5.492358 0.4185586 1.6757492 5.830975 7.1656766 7.45632 -0.856667 -12.840839 -2.6303651 6.5053 -8.85113 14.465138 4.3601604 -5.6454268 7.275743 4.778662 2.9179535 -10.451124 10.573792 15.361919 0.34529054 4.937612 -2.5472999 11.4128685 10.871657 0.5939127 -3.7094293 0.81261766 7.2610765 12.582998 -4.3737626 -5.2432103 12.7287655 -11.459958 0.5506014 8.664122 2.7052362 -13.82957 0.7082866 -1.6115892 1.6808617 13.08135 4.996624 8.686013 -7.5749793 -7.6624794 0.28419748 -11.004092 -2.2268014 5.737305 -5.9093776 16.234667 5.7516694 -5.6514 -3.1353955 2.7937202 3.4696493 8.201505 -5.2001495 0.36477208 -1.4190005 8.943038 3.868836 2.2082396 1.6890438 -2.9743667 -1.4028755 -2.8314774 -0.8457637 5.6211495 -2.9446323 1.656931 -3.544848 1.7369615 -3.9837496 8.678202 3.8365488 1.3320156 -0.24823843 -3.393093 4.8853917 1.310209 -2.1039891 -1.8725019 -1.3287728 -1.6879499 -6.140778 6.521195 7.6748514 2.8202815 3.2098424 -0.109058306 -1.3700676 4.8489623 5.2249947 1.4654758 4.651813 -0.60224116 2.4641373 1.1387691 4.6140866 0.3007244 4.146739 2.121717 -2.99895 -2.28518 -7.063309 -4.0426908 4.0251245 -4.990352 -5.5301495 -2.0179572 -4.0294247 1.5101479 -1.7208103 -3.0728264 4.1010966 -0.9389895 0.99809396 -2.8493316 -0.09680724 6.8966928 -2.4574373 -1.7247729 -2.406989 0.86669195 -4.393057 -2.525555 -2.0909812 5.472312 0.21865515 1.0472878 -3.644021 0.69600296 1.2961428 4.6474476 2.6470757 1.3860371 4.001129 0.35949457 4.5327578 2.0520556 -11.615148 -1.3125457 -0.33306843 -4.174045 -4.5522456 -2.8276496 1.927078 -0.9145904 -1.1304926 5.370657 3.1293685 4.3862042 0.39396045 1.0128725 3.4864593 3.5738785 -1.9073853 9.556695 4.739227 3.0573583 -4.213225 3.5843635 2.1287184 -0.56702423 -4.855666 -2.2472906 2.061775 5.512499 -7.1720567 -1.3386357 -1.6517891 5.6168747 -1.8828952 2.5050192 -6.020538 8.927069 -2.4574895 0.52768147 -7.108881 -2.4306912 1.9222775 2.1171515 3.3558905	2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate is the 5-N-formyl derivative of 2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate. It is a ribose monophosphate, a N-glycosyl compound, a pyrimidone, an aminopyrimidine and a formamidopyrimidine. It is a conjugate acid of a 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-).
24779050	7.342475 10.554489 5.101377 -15.400423 9.0991 -12.289839 -5.422413 14.231326 -10.782929 7.4821596 15.366778 -18.82215 3.35249 -4.2774863 -3.7365055 -11.083862 -5.318923 13.486378 -24.09361 -1.1351599 -12.752508 -10.104943 -0.10175657 -27.867178 -8.725757 18.504156 -1.0645524 21.042915 -14.430207 -14.393974 1.6434408 -12.295562 -3.4407732 12.417315 16.49613 13.976416 -11.923078 36.120106 -4.4401174 16.075901 -8.120923 -19.57704 -3.8458192 -7.796134 -25.411478 0.05097457 -2.873689 5.888743 -1.1634369 11.760249 19.486555 6.2137046 14.971935 10.366761 14.679544 -18.951372 3.7322567 -4.5481634 -1.6120642 -8.637029 -3.8958218 -25.586662 4.1287646 28.61978 13.728477 2.9646816 -1.027215 -4.6760883 10.759482 -5.531485 -1.9745532 -2.7041998 -12.146197 16.076572 -3.6980631 2.720054 -6.978628 13.451778 3.115607 6.175981 -15.267599 -4.2471757 -0.25121993 14.371959 4.0157895 -0.32776737 11.745045 9.827978 29.250486 -13.068654 3.719609 15.2462015 15.030992 -3.9516072 -1.3536325 -1.1594055 8.9712105 -1.7584754 15.283652 18.543766 14.168514 12.166797 -9.872898 -0.9377676 -25.169853 10.710819 5.535946 -1.6535611 10.184271 25.183605 -12.859884 11.875534 -20.8771 -3.037229 7.3250117 4.2337976 -3.8518038 7.555404 14.147586 20.114628 29.071928 7.1836023 -19.815842 -1.0235589 9.307821 -40.500008 20.878853 27.965382 5.453068 17.848099 26.649233 -17.563139 -10.438792 11.146182 17.105288 -2.7054148 13.040781 7.8287086 32.584457 0.024438076 -16.591515 3.661651 -0.07240647 10.49133 29.11931 -35.19087 -9.188593 28.862844 -20.351404 3.5786743 10.654653 1.1051258 -18.965807 5.210324 -14.157069 11.663737 13.808706 27.103426 36.811596 -1.9968125 -22.6248 7.6698923 -16.701385 -18.181639 19.972523 0.81487614 14.252159 24.103767 -12.351069 18.73261 14.898826 23.795753 -2.8036714 3.2258425 -5.875768 -2.845805 36.85334 11.569264 -27.54602 -31.030582 3.4106934 4.644186 -12.05138 -1.6529868 17.003922 10.888676 -7.054019 3.790821 11.186115 20.173578 8.733832 32.95918 -6.194734 -2.3682878 -2.2576115 1.1350447 1.7246408 17.167927 10.245117 4.375116 -19.864576 -3.9440594 8.333772 8.6556425 7.265766 -15.395364 2.2966323 0.8100681 1.6233056 4.6883717 -12.009251 -4.001091 10.640077 -20.73876 -2.8206036 -0.16040468 -15.788518 -0.5094074 24.645111 -7.381078 -8.53536 13.582715 -13.581752 9.577679 -42.103317 1.8819586 -12.699364 0.055353455 -13.1471615 16.334312 3.2318432 7.9181128 -13.96827 -13.553359 3.9064605 2.3225968 29.037497 0.078670956 -11.767227 2.9812372 -1.5103039 -5.8629365 9.101117 -8.282977 9.275771 7.180571 6.068437 -4.890706 -7.0615034 16.776232 11.434799 0.11764746 -1.0171973 2.5017695 3.1222985 -4.983537 12.3783455 -19.024746 -15.6460285 -11.142598 5.9191203 -13.639359 -0.15308118 -12.934837 18.751373 -1.6490431 0.3236334 -16.351835 17.398008 -8.172858 -13.620336 -7.3849745 7.60768 5.0599723 5.31073 27.58237 -9.840019 -14.519035 16.951704 -10.223693 -8.58818 -6.098238 -10.346635 -5.7027555 19.962584 8.918508 6.9844036 -4.3682256 13.168905 10.370574 21.854776 7.8291607 14.576724 -2.3794315 12.277413 -18.507444 8.555292 2.4440522 10.985934 14.379495	1-eicosanoyl-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and docosanoyl respectively. It derives from an icosanoic acid and a docosanoic acid.
439216	-0.5351458 3.706759 -3.47965 0.92230785 -2.2932568 -2.8773708 -0.35773307 -0.082398295 1.2683202 -0.46132493 -1.8843672 -1.3544225 -0.31719065 1.6219299 -1.878398 0.12877272 1.6948748 2.2095513 -2.5245652 1.9481779 -2.2868233 -1.9547436 -0.920239 -1.7757938 -1.756877 0.19581747 -0.5232955 1.0863767 -1.7664299 -0.98789155 -1.3065262 -0.3902063 2.7153165 3.9374316 2.5203996 1.9662035 -1.6241311 -0.6139248 -0.95933396 1.1122329 0.8260805 1.5203215 -0.47202584 -0.99933386 -1.8633887 -1.0746245 0.2012229 1.5749661 -0.7524471 0.3600996 1.7371624 -0.76315314 0.64894176 2.6214275 -0.15444034 0.55035603 0.46490484 -1.0654141 -0.840362 -0.1817022 -0.01846221 0.55258626 -0.16201556 1.5543187 -2.7804554 0.43209487 1.4350942 4.3639474 -0.25053513 -0.24361387 0.71816295 3.265229 -1.9308656 -3.1298583 1.1812184 -4.07561 -3.3626795 2.709716 3.0979035 4.1086965 0.09305833 -3.5988724 0.51810354 3.9558415 0.93079126 -0.85809296 0.2587574 0.7254202 2.8316634 -2.6189444 -0.86720836 -0.34540218 -1.0655533 2.3775308 -2.978206 2.3321629 -0.06942266 -0.46741524 -1.501317 -1.1097383 -0.70096385 -2.880253 -3.6437836 -1.0994241 4.0995708 -0.43866265 -0.6123394 -2.0580833 -1.7197411 3.3594253 -1.4470838 -2.4460576 -1.4209881 -0.08985636 2.522905 -1.3618484 1.3752148 -0.3749001 2.0426185 2.3315058 1.4013457 -0.95241445 -4.596285 -2.8505752 4.0859675 -3.3081074 6.404371 1.4739411 0.18944758 3.6153455 2.7224028 -1.2793491 -2.9368181 2.0233588 6.8517118 0.8864237 2.8775227 1.1148534 3.4034119 4.333737 -0.43857694 -1.9949131 -0.004881367 3.4659405 3.5507355 -0.61410546 -2.2119606 3.405476 -1.27221 0.024344698 0.9592259 0.26019868 -5.659564 -0.5406628 0.43514508 -1.7413087 5.334495 0.37024716 1.7647228 -3.0807362 -2.8617918 1.5956829 -4.9744105 -0.14275396 0.09984878 -3.079085 5.7288 2.3615685 -2.7970202 -2.6166153 -1.3054686 1.7039033 2.552529 -1.148682 0.012183517 -1.6662792 2.1393383 4.242053 -0.30618814 2.396229 0.31268153 -0.7898792 -3.5457687 -1.3558991 2.2742114 -2.507369 -1.1595914 2.0684707 2.3368514 -0.2524462 4.509063 3.4140396 2.588799 -1.164753 -2.4140596 1.3881488 3.5660594 0.15276036 -0.70183176 -0.54208964 -1.4314585 -3.1680706 2.2763805 4.2972226 0.26832345 1.9604257 1.7627547 -1.5511825 1.1290964 1.4813907 2.3727663 1.8731519 1.781728 -0.24703494 4.157207 1.001342 -0.8294245 -1.8011556 -0.8989985 0.037061304 1.6372656 -3.541534 -1.662926 -0.46981966 -3.5620048 -3.1105623 0.354226 -0.9849294 -1.5107998 -1.5339934 -0.19493866 1.6985484 0.9823587 -0.4254903 0.09127276 0.4529873 1.7372687 0.19600937 0.8698012 -1.1288297 0.489302 -3.5309904 -2.8748753 0.60480493 -0.71311474 -2.9648707 1.9638343 1.077234 0.17804593 -0.5646075 4.880323 1.3645599 -2.6055367 0.9517846 -0.8833037 1.7736533 3.5366848 -3.0941348 0.503765 -1.0912328 -1.2517048 -2.2563996 -3.783731 1.1272697 -3.380439 -1.2292273 1.1754377 0.26022193 2.2910273 0.04310195 0.45069888 0.374418 0.055651546 3.522192 1.2843212 -0.5741235 0.66901505 -0.1547578 -1.6664258 -2.6737711 -4.581959 -1.7826393 -0.8261834 1.144195 2.6004725 -3.2812793 -2.0150597 1.4348376 3.7234712 0.37796307 1.4076767 -2.8693886 4.335373 -1.2273086 -0.38990682 -2.8584073 1.878404 -2.613468 1.6542869 1.6015834	(S)-dihydroorotic acid is the (S)-enantiomer of dihydroorotic acid that is an intermediate in the metabolism of pyridine. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (S)-dihydroorotate. It is an enantiomer of a (R)-dihydroorotic acid.
120273	0.82522875 2.0663638 -2.8215775 -0.11976169 -2.5348635 -0.27978724 -0.36022577 0.6937312 0.57076883 0.14943747 1.8415463 -2.0740066 0.16349731 3.819817 -0.7231684 -0.81884855 2.7009137 0.4638983 -1.7565849 2.8182418 -2.1596658 -0.62547266 -3.0319107 -0.5389912 -0.7457028 -0.82378364 -0.9186165 3.1296344 0.09294438 -1.6501257 -0.51113504 -1.2522486 0.9308255 1.7469078 2.069157 0.5718938 0.54908633 -0.45033354 0.45464054 0.51279354 -1.0279238 0.13381478 1.6284258 -0.8041919 -0.58680904 -0.3679147 2.0896094 -1.5006192 -1.2955778 -0.7563926 2.342377 -0.061708324 0.1911841 1.6200848 -1.2008417 1.257426 -0.19986387 -1.3357081 -0.6289021 -0.29884592 -0.09796816 0.35906363 -1.3144107 0.2349575 -1.0735952 1.7045654 1.0868441 1.6022664 -0.6402269 1.2974151 0.16786596 -0.053508192 0.8915935 -1.2957773 1.1541623 -2.234141 -0.39138603 2.7388222 3.3630648 2.5420382 -1.1125253 -1.8362038 0.13213907 2.902833 0.9743556 -1.6602529 0.27995622 -0.7956288 5.0819364 -3.5447989 0.008303978 -0.7208063 -1.0801245 0.26203698 -2.3806496 2.0434132 0.09541345 -0.9639938 -1.1300029 0.8056599 0.049464583 -2.5694442 -2.296083 0.08624284 0.98813766 -0.404091 -0.13365588 -1.4446459 -2.1387403 2.5211654 -1.154309 -0.4374418 -0.047537267 0.12890744 1.4125593 0.26410145 -0.49009046 -0.55096126 1.9893664 1.7946532 -0.665295 -0.31438065 -2.293423 -0.4919662 1.5566392 -1.9311543 3.0004666 2.1702695 0.089016646 2.6002712 2.386455 -0.56271756 -3.5262463 1.0578417 3.4560592 1.1175511 2.8084686 1.6164396 1.7695963 2.6437302 -0.14578564 0.27568024 -0.3716992 2.0113168 0.9873431 0.15990135 -2.5584345 3.2580225 0.42102176 -0.9616892 0.6581019 -1.3197782 -2.9920216 -0.12213831 -0.95715284 -0.85882276 1.9944643 0.40095457 -0.53873044 -0.93470454 -0.77701974 0.5960653 -4.6416183 -0.50148237 -0.82436574 -3.4831936 3.4317243 0.83634496 -1.586274 -0.8765065 -0.5492124 -0.45886475 2.13644 0.10405171 0.029505953 -0.8638966 -0.4704121 0.980011 -0.25171804 2.4176974 1.0049722 0.73036754 -1.540818 -0.5060355 0.64957714 -0.6299246 -1.1392378 2.836008 -0.74334 0.6016203 2.2804632 0.9516983 2.635109 -1.000221 -1.0372684 0.6091088 1.7611146 -0.6135608 0.025897823 0.4289135 0.8550765 -2.49938 1.4172837 1.4463866 0.89669156 1.7498443 0.90230864 -2.0530915 0.09052387 1.2330025 0.83149767 0.911432 1.4219992 1.8421102 2.07045 -0.253533 -0.63924336 -0.66620517 -1.4860058 1.6512176 2.4345691 -2.5572011 -1.2211925 0.25762185 -2.059393 -1.2298702 1.5748277 -1.7826238 -0.6142842 -1.6689854 0.98695743 0.8474585 1.8626504 -0.024492651 0.09883073 0.23193929 0.22053193 0.71490526 0.75054884 -0.66947746 -1.3675683 -3.9956765 -3.0850174 0.5084781 -1.1287174 -1.1953176 2.7832108 1.277626 -1.6248345 -0.98630494 1.9563354 2.0296936 2.1491964 -0.080052495 -1.7729142 0.5294707 1.7892874 -1.5284271 1.1097374 -1.1183255 -1.2922719 -0.31842613 -1.7928007 0.44048154 -2.6311562 -1.9274561 0.4773428 -0.27401128 1.7187928 0.5451587 0.86385995 -0.1337013 -0.03952189 3.2439437 2.1738174 -1.4275453 0.4440025 -0.5916221 -2.063943 -2.8068604 -3.5375285 -1.7346436 -2.1201515 1.1659076 1.8645419 -2.1140404 -2.0208275 0.87921244 0.99995154 1.2621313 0.1096206 -0.9124688 2.9630497 -1.5455163 1.1782146 -2.335826 1.3372612 -0.7357244 -0.62913114 1.0402637	N-iodosuccinimide is a five-membered cyclic dicarboximide compound having an iodo substituent on the nitrogen atom. It is a dicarboximide and a pyrrolidinone. It derives from a succinimide.
189122	-0.9882161 4.303419 -0.5286706 -6.713384 -0.50317675 -7.8356776 0.34014618 4.883977 -4.190465 2.1811073 3.658746 -6.337926 1.6368324 -3.7696705 -1.5887607 -5.055998 0.5243158 -0.30421412 -7.999421 5.09443 -6.1186185 -6.6649384 -3.9945865 -7.5708504 -2.7377121 3.826158 5.3363 3.5608115 -4.5866323 -7.705098 -1.7516341 -3.4045122 1.6189352 7.7530107 3.4322371 6.6074696 -1.0090276 6.204279 1.47754 9.397934 -2.8641002 -1.052339 -0.46842256 0.443582 -9.339332 1.4198 0.5397587 1.5241306 -4.1068616 5.034151 5.637494 2.722903 1.6743153 4.890492 4.931039 -0.23299062 2.6248364 1.003852 0.29918292 -2.8046844 -0.44567692 -4.315156 5.831871 5.595928 -6.01053 4.298977 4.121448 2.7380967 0.41634446 0.5847326 2.939448 5.326509 -6.089391 0.77721286 -3.956596 -1.0264655 -4.5763655 -0.63828707 0.39797744 5.3741636 -7.7109127 -5.263051 -1.9774175 5.2063985 4.474168 -3.9451509 -2.1915336 4.5355997 3.7367585 -0.12604901 -1.2257304 2.0882561 0.1990864 6.1012793 -0.849091 0.46156356 1.4931979 -2.8717613 -3.534442 1.1362113 2.9022524 2.6089184 -4.1406636 -3.7705967 -1.524764 -2.2732308 -3.4813643 0.049596604 -0.70605433 4.736269 -5.4014997 -3.1431425 -6.0892153 0.78332156 -0.86085457 -1.9441559 1.588462 4.548657 1.2673323 6.045705 2.6118524 -0.31408525 -3.8532052 -1.9828229 2.985961 -5.9019537 9.016261 7.5035787 -2.390692 2.0180228 8.517893 1.1070496 -4.333696 5.588305 5.623294 -2.1120067 -2.1710851 -0.63138926 12.5955305 0.8199344 -0.2572161 -1.3777272 2.4426813 7.0144854 8.958219 -9.731669 -2.9790413 5.9596367 -5.3122554 0.55709624 2.9786732 -1.2468812 -4.771358 1.973688 -0.44107082 0.59193623 6.8224587 4.2558317 6.7614226 -3.2160075 -10.194978 1.689166 -2.6757865 -5.1413317 2.1960514 -6.8568554 9.608251 4.613184 -5.149538 0.14087613 -2.2428184 3.6942117 2.7419655 0.7686321 -0.45100945 -2.0661333 11.975013 6.9747696 -7.8933506 -9.46346 5.950801 -2.8831286 -5.9266577 3.3393748 5.804991 4.5357046 -3.8048408 -0.6159302 3.408779 4.2658224 7.3942885 6.5197253 2.8505476 -4.702645 -3.229837 1.8940526 3.4133005 3.3393035 2.6395097 -2.5745363 -6.627177 -3.1329017 2.250177 4.8968697 -1.645445 -2.023423 4.258171 2.656084 4.9433684 3.4635746 1.1405618 2.1883113 1.4670554 -2.3065386 4.562945 1.3686535 -7.260184 -1.8531967 4.563971 0.4782702 -0.7828167 5.938919 -5.19304 4.51021 -8.84404 1.4873195 -2.7503629 3.4989274 -6.6051235 4.079233 0.08345806 2.6572363 -7.187198 -4.1679735 2.0986452 2.3372736 4.5098214 -0.9772109 -1.8454031 -0.52746326 2.892582 0.38531563 -0.83222 -1.1189909 1.570254 -4.2713776 -0.4265501 -1.644632 -5.00279 2.7599428 8.207738 2.7854316 -1.1072233 2.8493872 -3.094899 -0.68200904 8.658654 -4.2575407 1.3966722 -1.396859 1.698541 -7.4774914 -1.7763948 -1.225284 1.2128811 0.92343485 6.1041145 2.9249237 7.0933237 -3.8966074 -3.0129905 0.9215951 4.992642 5.536475 6.0389156 -0.26315677 -1.9389518 0.014986137 -2.1214406 -2.2020888 -6.614702 1.0355667 0.5499889 1.4670402 6.5253687 -0.49016958 0.7680143 1.4622552 5.3694096 -0.78013843 11.048077 -2.9681427 5.2929416 -2.1033895 -1.5903548 -6.131668 1.700037 0.7756659 6.4428883 2.8344765	S-formylglutathione is a S-acylglutathione in which the acyl group specified is formyl. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a S-formylglutathionate(1-).
9929317	6.082983 4.387184 -2.4023054 -0.9957006 -3.052577 -7.3237667 -5.25123 -1.0841774 3.4563146 7.4906583 8.081922 -5.2987323 -2.7626932 11.090958 3.0699847 0.012793019 10.226739 -2.3288352 -9.896111 8.3255415 -7.639697 -7.475299 -7.734224 -0.71138036 -8.27173 -0.07165162 -0.2967717 14.586235 -2.3552108 -4.01869 0.3312384 3.3857658 -1.4076217 6.9723806 10.27598 0.36770922 -2.4283674 5.2134 -4.8425 -1.6374432 -6.014132 3.031009 12.150656 1.3067093 -1.3120267 -2.8298552 4.931009 -3.232984 -3.4956732 6.9266887 5.0286174 -3.3012855 6.468387 -0.6218009 1.1248369 8.418418 -2.061281 7.0272646 -3.0163898 -0.17518158 6.8780227 -5.27293 -3.7114828 9.451871 -5.8685617 -1.6128212 1.8051264 4.2759705 3.8221316 -3.1576657 -4.630219 1.1707375 -2.2845423 -0.94257796 4.5136642 -7.154059 -3.620612 11.603951 5.6600814 6.65159 -2.3066952 -3.3765142 -0.5853744 7.9424105 1.9720863 -7.5948176 1.9043881 -3.382997 12.366815 -5.567142 5.264893 -2.1782598 -6.02953 3.4828527 -2.7012901 4.7280636 0.28800583 -1.0158491 -4.054278 -0.7509121 -2.2274377 -8.688808 -9.345323 1.6062374 7.0071096 4.2558017 -8.915966 -9.991337 -5.7908363 8.051493 -11.969813 2.9409091 7.9782324 -0.7442292 7.478357 -5.3332005 0.09352818 0.0014471114 4.252489 8.8429 3.8508158 3.2884877 -5.693562 -6.075714 9.508772 -10.316145 10.8975115 2.1996524 -4.145558 8.6459 3.4547765 0.87075174 -8.438279 4.243005 7.2376847 2.5362203 8.887215 2.8344321 6.2606535 7.925268 -7.199549 0.38408753 0.8467294 3.5874934 2.5239213 -1.6500286 -7.5691433 7.27469 -3.4607456 -0.08541326 -1.4023076 -2.7081633 -2.392039 -0.73795605 4.039729 -0.9545077 5.9423976 2.503729 6.175423 -2.8783994 -6.8690877 1.1340865 -9.518921 -1.0630043 -11.017892 -3.0895185 9.745166 1.0829493 -5.524059 -3.5166543 1.376637 3.3125696 2.4063365 0.83003193 -3.0852046 -1.2029923 0.9571276 9.143812 -1.5585301 3.6947765 -3.273517 9.162493 -6.8493137 0.7785195 5.2965803 1.0352093 -0.034975797 -0.8304456 3.1680377 2.3058395 7.979843 7.2331657 6.8583007 -4.387112 2.1620374 1.198233 7.429648 0.13489549 0.9610011 3.0091324 2.829488 -1.7568629 7.9055157 7.727351 6.458843 8.066675 2.2835991 0.61318654 1.0930489 8.079795 -1.3133491 -2.0870998 -6.1558228 -4.6987896 3.0290158 3.2041764 1.9150008 -6.4730616 -3.7299614 0.9208703 3.675231 -6.53684 -5.1622143 0.9494276 2.3339205 -9.045055 -3.068915 1.9259942 1.5082796 5.852041 -1.0244939 0.328565 5.859804 0.96701545 0.5829159 3.643612 5.32466 1.7557839 -2.6678 -7.583838 -5.43934 -3.7076519 -4.1268296 2.728701 -6.5888205 -0.6569158 2.2247167 4.1462884 -2.7767408 -5.5946145 1.8074186 2.0768178 -1.0655752 1.563017 -1.8669486 7.468465 5.748879 -5.7944436 1.6572871 1.4924852 -6.097788 1.8744159 -3.3278499 0.6657883 -6.680343 -7.4360723 0.12594281 -2.2508883 4.9943404 1.2614185 -1.5693619 -2.3278887 -4.3487616 8.309172 9.953778 -1.3611305 -1.7392181 -4.6645412 -1.0690312 -8.347098 -9.697319 -5.947762 0.12397326 3.27179 2.387266 -10.139572 -9.178394 -2.2685676 11.67582 4.1191373 3.1098125 -4.681665 13.885539 -0.34338722 -2.822257 -10.118335 0.812116 -3.6771333 2.8789892 5.4817133	Epiandrosterone sulfate is a steroid sulfate that is the 3-sulfate of epiandrosterone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a steroid sulfate. It derives from an epiandrosterone. It is a conjugate acid of an epiandrosterone sulfate(1-). It derives from a hydride of a 5alpha-androstane.
6918568	3.9335725 4.150349 -3.6019402 -4.591361 -6.8993235 -2.4210184 -5.13001 2.1838462 2.6328437 7.502674 10.259699 -9.508558 1.0507996 17.339615 4.4547567 -3.554486 14.9525 -3.2348857 -14.619422 2.0866544 -2.3131423 -10.91121 -6.754236 -4.7752523 -7.4494147 -1.1969454 0.16519433 20.32106 -2.334052 -5.454731 2.0255709 0.4438124 0.6251503 6.63007 11.072343 3.1606088 -1.2238551 5.8370967 -0.76467615 -2.5519302 -0.605867 2.6401713 7.1316156 -11.115672 -2.749218 -4.2763367 3.833278 -2.1494257 2.7722645 8.206434 7.651799 -6.872487 6.2070804 7.461343 3.6815135 5.737827 -2.1479514 1.1489872 -2.510284 -2.5886443 4.582069 -6.465548 -3.214875 13.473435 -4.078805 -0.5641466 4.294497 3.1355963 5.5822563 -1.5240319 -0.9377339 0.58696765 -9.93065 -1.3815244 2.170758 -3.5179365 -6.7159333 13.721966 8.7913475 6.4386835 -5.7343135 -3.2693117 -0.64445335 8.571008 3.3427372 -3.635784 2.8106813 -5.8363285 14.216663 -6.6351047 -1.2081033 0.19486026 1.1327982 0.9370212 -2.2211735 3.462291 4.3992825 3.3543446 -1.1081024 -2.6115046 3.059213 -12.957539 -10.112552 -1.1465818 2.9238975 7.1051793 -1.9978794 -10.436893 0.5854557 7.6565213 -7.2955894 3.6082268 -4.812841 -2.9842904 5.991535 -7.0366797 -0.31066906 -1.1884507 7.4215727 11.912819 4.9540033 3.8635836 -0.053358562 -2.8826473 7.6250367 -17.020853 12.027755 3.0269964 -4.3970942 10.906859 5.543936 -0.63743716 -14.341551 5.441949 13.988984 4.3407793 2.6052382 5.819668 15.783274 14.100262 -8.74803 -3.3043675 -4.7010765 7.571498 6.5029416 -14.449177 -5.301565 6.331466 -11.1170435 -0.6509624 -4.1571183 -1.2366513 -17.144463 5.5939174 3.903149 -1.7134222 7.263092 9.235971 11.562583 -9.813401 -10.483305 4.7132206 -5.1624246 -9.60508 -2.8926334 -1.0809504 10.400916 9.408309 -7.5443773 -1.148587 2.769047 10.360117 1.8040519 2.3083258 -4.718543 -5.8384395 4.5759363 9.827516 -4.129955 0.47166395 0.83147305 3.0358047 -8.980285 -2.4211898 6.77861 -1.7971874 -10.064815 4.4928217 3.5497377 2.1468096 8.725427 8.04154 3.773659 -4.530532 2.3698566 -0.4663639 7.132701 -2.7627425 2.3999135 4.3587756 -0.023558356 -1.6582736 5.4266715 9.427802 -1.7156117 1.3579879 4.544978 -2.545346 4.3752656 5.3951435 -2.7838511 3.021456 -1.7992716 -8.698233 3.8903334 1.2745639 1.5205221 -0.71508026 3.0626855 2.0721285 4.273031 -1.8680867 -8.576125 3.0781624 -7.08718 -3.5353644 1.7070146 -0.114400014 1.3995777 1.3992696 2.2507384 5.108252 2.8975868 -7.714893 2.007226 3.162544 5.0420837 -2.2789013 -3.361436 -8.799602 -1.8364754 0.89267194 -5.0339956 -0.36851984 -4.429257 -1.2365662 2.8344986 4.0117884 -5.141058 -1.672576 1.8256555 3.3621938 -0.2343058 0.35279152 -1.0330976 5.0508037 6.5373893 -7.1910324 1.7052261 -4.2687674 -5.853275 -4.526009 -6.5627794 0.75145507 -7.7928543 1.8025112 1.0773218 1.0035057 3.735466 -0.038975 -0.9998772 -4.2583165 0.5966574 11.610491 6.505719 -3.1954215 -0.3532257 4.999288 1.2101917 -5.536242 -17.203716 -2.4602034 -7.365019 2.793046 2.9404488 -6.992644 -5.9710474 -1.0259736 12.291385 3.8980212 5.6780844 -0.044346943 15.1002 1.2846295 -2.0849893 -14.576522 2.5334113 -0.79383814 0.12695698 7.8396482	Nalanthalide is a pyranone diterpenoid isolated from Nalanthamala and Chaunopycnis alba and has been shown to be a blocker of the voltage-gated potassium channel Kv1.3 It has a role as a metabolite and a potassium channel blocker. It is a diterpenoid, an enol ether, an ortho-fused bicyclic hydrocarbon, an acetate ester, a member of 4-pyranones and a ketene acetal.
475320	1.7070282 7.300398 -4.8953586 -4.8123183 -4.325038 -6.2168627 -5.0360303 2.3608465 -1.5502661 5.41969 5.353543 -7.160608 3.0062346 4.437206 -1.1766002 -7.5726333 2.759144 0.32254675 -7.3331704 9.0340395 -2.9865336 -4.573695 -9.725268 -7.395668 -6.9188743 1.1273474 1.1704124 5.5682144 -4.4395986 -11.308787 -1.4720626 -1.8798047 2.3252985 12.855079 6.5204124 3.03918 -2.400518 2.257019 2.544063 4.5359197 -4.8827987 4.470373 5.127723 3.9922602 -7.1640396 0.3073325 7.936264 -6.7910066 -4.6659555 -5.0238466 11.322417 -3.3550267 4.924977 6.9079275 2.5656917 2.431965 2.7611222 -4.133924 -4.313345 -3.875897 1.1147257 -6.7053328 -1.7381606 11.29408 -8.314356 3.1268024 1.1636019 3.5966759 -4.9577875 3.8647547 1.4414184 6.795587 -11.709949 -7.2099614 -6.470806 -3.4272017 -12.024261 2.0056844 6.896679 9.97897 -3.7961214 -7.0770926 0.3425765 9.891076 1.7479801 0.31124327 2.111534 4.4744015 11.145893 -5.545823 -10.255379 0.5905102 -1.4560491 7.5352745 -8.097966 4.09936 4.558127 -4.9264026 -3.4228024 1.2273368 7.544326 -8.761547 -7.4850535 -2.4366198 2.1754355 -2.4179807 1.5754336 -5.806169 -6.8286266 12.202157 0.23548748 -1.4986622 -11.266161 -4.988387 6.3972373 -2.5382113 4.6032124 2.073543 5.2157025 7.216507 2.985227 -6.79431 -6.82812 0.010801226 7.3784757 -10.286028 18.86131 5.4532347 1.8282938 6.874565 8.32476 0.1464715 -14.681751 10.44047 14.734914 0.7575234 3.939051 0.062030837 12.504423 8.299874 -0.9525557 0.38999236 0.031980373 4.497487 12.075905 -7.0134645 -7.2448897 13.581369 -6.0492373 1.3595325 5.1496778 -0.75924724 -7.989591 -1.0044634 -1.3831322 -4.7512093 6.8026214 4.8669257 4.901444 -10.846077 -9.7385235 0.8144959 -13.7533455 -0.6401001 -0.40869123 -14.911428 20.42592 8.898771 -5.9915857 -0.38737932 -2.2301197 -2.4859648 12.839508 2.6061769 3.9180217 -4.4522753 7.4792995 9.696741 -1.5916975 1.7432067 4.8523793 -1.125944 -3.8841996 -4.425064 3.4492762 -5.002117 -8.731392 7.975944 -0.8908193 0.51118565 19.127468 3.022437 3.2074594 -4.559891 -4.698927 -0.01160343 2.6325092 -0.28979602 3.727857 -1.6365585 -0.4986194 -9.283635 1.6147271 7.5831776 -1.4570342 1.1884687 6.6647744 -3.138503 6.668705 5.5226107 4.2398496 4.0089483 7.576687 7.6286445 9.488393 7.7468047 -6.494812 2.6969082 0.12944168 3.7243915 7.985849 -8.362381 -5.7904496 -1.1746924 -15.741071 -2.6215281 6.709868 -7.454936 -5.776566 -2.4572053 3.344744 6.9637604 -3.3316016 -5.773597 3.0883 5.900285 1.279131 -1.3108759 1.6630353 0.9353659 5.7285404 -8.359931 -6.9310703 -1.6670254 -1.7154891 -6.71888 8.943403 3.7025805 -4.4098206 -2.0034173 9.561773 6.199859 1.998509 -0.28480965 -3.3268735 6.1699677 7.992261 -6.7971144 2.428211 -10.497012 -0.19008195 -7.034008 -10.12464 -0.67287177 -3.240349 -2.0493526 0.7209269 6.902803 7.9556227 2.4776595 -2.784503 2.4582946 9.553744 14.418586 9.234567 -8.016017 4.043107 0.40320253 -7.7756157 -6.085952 -6.199563 -3.51495 -5.324942 2.309437 4.4715996 -2.754064 2.36763 2.555737 -0.18054086 -2.8802168 12.41677 -1.3431066 7.6734276 -1.990348 4.0922 -12.066262 2.3171186 5.2059193 4.738118 4.1724367	Cefotetan(2-) is the dianion formed by removal of a proton from each of the carboxylic acid groups of cefotetan. It is a conjugate base of a cefotetan.
23427222	-0.811187 11.109842 -2.61758 -10.785735 -1.293921 -11.67914 -14.224114 7.775638 -8.995368 9.084914 14.458726 -14.37009 6.021458 6.914181 4.062871 -7.688623 3.67329 6.5512896 -21.250492 3.9168878 -8.483073 -5.7403803 -1.7512752 -17.908878 -5.3546476 4.261172 1.9340045 19.257885 -9.044531 -10.808583 -1.2169696 -6.9822435 1.1705487 10.547569 10.050118 11.276101 -0.65139866 13.703812 1.4464207 7.088543 -0.9404261 -5.047102 -0.37859958 -7.2590914 -11.449014 -4.180001 5.2346253 -1.5990744 -2.136322 9.466822 15.421035 3.093871 9.355396 10.245009 2.3035655 -7.936997 -1.8179737 -6.3230333 -3.9983165 -5.490621 -2.0149446 -9.294684 -1.5976001 13.540018 1.2729349 3.2967548 0.6987207 1.9521551 4.0218167 1.0089113 1.7510207 3.2392173 -10.741886 4.7656746 -5.172766 0.8510819 -9.001084 13.583728 8.8988 11.420723 -6.264143 -4.445712 2.7644355 10.387479 0.0696037 -1.6244526 3.5363197 -1.1136787 20.475357 -9.830286 -1.7022412 -0.76221603 7.1251884 1.551257 -0.76418555 1.1969762 2.768817 -0.4974908 -1.3069038 5.510251 2.5168474 -2.6898484 -12.982659 -4.701247 -3.5083463 4.546096 2.1868439 -4.9286394 2.7987437 11.083852 -7.5955114 -0.83462673 -16.0299 -5.995104 7.8509326 -3.7163894 -0.23923226 7.2647657 8.470758 15.714726 12.927377 -0.54733646 -8.47397 -1.6232306 13.296082 -21.640812 17.367306 16.294699 -0.5192548 10.275678 18.064938 -4.9618692 -13.436541 6.937373 16.13149 -1.3097148 0.17868233 -1.4328179 15.923895 10.064752 -8.058028 -0.7289669 -3.1563773 11.010546 16.312437 -23.405725 -6.3539777 10.431287 -15.78453 0.76331836 8.091108 -3.5245082 -21.90974 6.495059 -3.7076278 -0.2843271 8.865786 11.44755 15.02609 -11.778977 -11.980356 4.375979 -9.158557 -11.792541 12.001257 -4.587735 14.405379 13.808986 -9.139596 2.5788484 0.0022575855 6.015644 5.444533 1.4978895 -0.79703116 -5.011075 14.853426 5.4327974 -13.697463 -11.015224 8.735225 0.43917382 -9.78378 -0.58940583 10.665534 2.4543772 -11.622067 5.9208727 2.2979958 8.424346 11.159251 11.829987 -1.7057288 -4.6515484 -3.8649213 -0.09395984 7.542486 3.1669843 4.4086194 0.6121175 -2.9346066 -9.138246 4.1476917 6.918921 0.093853295 -2.7803214 3.1604261 -3.7242868 10.439446 3.6087651 -5.2928214 8.801345 10.065103 -5.0284514 7.1662483 2.446461 -7.9478283 0.097408056 5.132956 -3.721551 -0.22677782 -3.7399304 -11.011269 1.7756866 -24.984747 4.900266 3.8328705 -3.3351288 -4.434615 3.1369848 1.2811908 11.13718 -1.9561241 -10.849589 2.4644678 3.052988 9.280844 -2.7950094 -2.4926796 -2.8393402 -1.7762499 -6.305215 -1.2029585 -3.8455634 0.93459874 0.2741267 6.0141516 -1.1924113 -9.218786 9.474409 11.130657 2.8618863 2.7758207 0.12778112 -3.4361277 -3.068066 10.974062 -9.754302 -3.7202883 -10.294275 1.4045317 -9.6384945 -9.421786 1.4909011 -2.3288352 2.480761 -0.15407671 -2.5705278 8.995307 1.4350013 -2.4855616 -6.1498823 2.7146847 12.448291 10.542712 4.674199 1.2697134 2.2650373 7.021425 -6.7573214 -14.45628 -4.0144463 -6.565753 5.3385186 11.151241 2.6817036 3.9485424 -1.7341485 9.652485 3.5821557 10.008242 6.124818 10.109858 -3.7347815 4.1066456 -10.039114 8.386077 2.8858101 2.161883 8.362648	Cystodytin I is an alkaloid ester obtained by formal condensation of the hydroxy group of cystodytin E with the carboxy group of elaidic acid. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an enamide, an enone, an organic heterotetracyclic compound and a secondary carboxamide. It derives from a tiglic acid, an elaidic acid and a cystodytin E.
91825704	-4.3302526 4.919391 3.149354 -1.3467542 0.22270156 -17.707182 2.5754032 -0.5343431 10.144278 5.0509367 0.5163366 -4.4139023 -7.5182085 2.7642643 3.9453907 -2.4074438 4.6916957 -9.178968 -19.858343 9.669314 -5.156581 -15.044542 -10.742023 -5.0639544 -6.437245 1.3485506 3.979527 5.7277846 1.1496335 -6.617393 2.6721933 -2.6349945 2.9247398 8.306723 13.634419 1.7212844 -5.105409 9.232049 3.3739693 1.0595086 -8.652175 4.7787943 -1.0342319 1.0097338 -3.5269434 -0.19083077 -0.5786742 7.147101 -1.5663899 19.089834 7.144746 -2.8119454 9.748104 2.9049537 14.186151 -0.5808969 -3.0627902 9.9293585 -2.8913121 -2.9763758 5.295415 -6.298877 2.771659 4.3748927 -6.9329796 1.3672314 5.560987 3.2720277 -0.5855756 -5.9282837 1.4714191 4.3376656 -11.73344 2.7231889 -1.0762532 -6.2655973 -16.314526 8.685466 0.369962 1.9157405 -10.247925 -7.2239265 -6.17113 3.329178 5.955973 -3.3183284 7.9819837 2.490106 8.3550825 -2.1246195 -1.7119046 0.8552694 0.014808044 5.7734475 -2.5149 -3.1762013 8.708554 2.2748842 -0.66923517 -3.3821044 9.271922 -0.7238172 -13.05582 -1.1145432 7.3962564 2.4180725 -3.0849144 1.1906075 1.6963961 6.1512356 -7.7977324 4.853249 1.809711 -1.4049754 12.756934 -9.133755 -3.1310892 6.244519 8.615721 8.096646 7.485966 2.9512336 -9.36169 -3.5891867 7.449718 -16.368689 15.8217125 8.296895 -10.661815 8.37929 0.7482387 6.055701 -13.495876 16.566536 18.387375 2.8825078 3.4334555 -3.3089619 17.534191 12.611595 -6.574215 -0.79475033 2.965917 5.4893227 20.093954 -9.147262 -6.723294 15.540552 -11.714751 1.1873177 6.5641 3.5770504 -9.853014 4.902051 1.4287064 3.3106437 16.967743 9.268444 19.098225 -4.281631 -17.97163 0.28585184 -9.350451 -1.4896231 5.4961424 -3.0425165 24.112387 8.019985 -11.809714 0.41817862 7.1599283 10.518368 8.362548 -1.00543 -3.1164181 -0.67112315 14.408908 14.058927 -3.7201083 -3.0881982 -8.675836 1.6241035 -9.0053005 1.1631894 0.928008 -2.6921182 1.3436012 -6.5368366 3.6730022 -0.07338942 7.282278 4.6504593 3.0269878 5.326449 0.6215298 6.4226522 2.5456982 1.5643165 2.452916 2.2712862 -0.47082323 -2.3169854 4.6534038 12.312785 3.638443 -0.9649143 -0.12975755 0.62351745 0.07905784 6.5445294 1.8329922 -2.1968684 -5.5097322 -2.8051684 -3.9425373 8.197611 -3.2005975 -0.40028483 4.919003 -4.309842 -1.2983152 1.6106297 -2.7656498 9.348534 -4.434404 -7.6007304 -8.285657 4.257291 2.289482 5.8572793 -0.8330159 2.0622287 0.5626134 0.75717306 -1.6583958 1.8140556 7.964775 -1.0847296 -12.808554 -5.693943 -1.8668486 0.24321531 -0.25755033 -3.5729966 6.99037 1.6737344 1.9168664 -5.8396072 -3.3745105 -1.4571345 3.973185 3.4465542 -5.3188143 5.2616005 4.5597677 6.56622 0.9454953 -12.495792 -5.0453606 2.876726 -5.0958066 -6.7363033 1.6503634 -1.7482455 1.4770646 -3.0788798 6.132711 6.4423423 10.553467 -3.1078837 1.0527058 0.23906723 2.2504826 2.1759374 13.155514 12.069633 -2.3361025 -5.8275046 7.0811357 6.6582236 -1.592915 -0.84872264 3.4923239 0.7381607 9.177007 -8.595874 -4.598105 -2.2251246 11.052767 3.1051269 7.351645 -6.742078 16.012218 -2.2234583 3.4464445 -15.686455 -2.6514435 -2.587184 8.348755 4.147005	Beta-D-GalpNAc-(1->3)-beta-D-GlcpNAc is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine with an N-acetyl-beta-D-galactosaminyl residue atached at the 3-position. It is an amino disaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
4914	0.9843135 4.639549 -1.5811386 -2.355683 2.4788876 -4.208146 -4.9311132 3.0335805 -4.6695795 4.636138 4.2436724 -4.7731133 1.7733506 1.4151546 1.4229304 -3.2654243 2.2477286 0.5063539 -7.656104 2.506689 -2.9603355 -2.5572503 -0.8887336 -6.0245867 -0.44565704 1.3091532 -1.4277952 4.854958 -1.705423 -6.347508 0.27350938 -1.6270801 -1.1470764 4.505929 2.3160868 2.916485 -0.5700657 6.4901695 0.88387007 0.69969165 -2.1577501 0.78816235 -0.7565317 -4.2182293 -2.0550957 -0.52892596 2.711699 -1.5506316 -1.245701 3.612756 5.5497327 -0.8827456 2.3242002 3.0751095 0.24056998 -2.2911634 -0.20588782 -4.490339 -2.5880885 -0.9750847 -0.7596758 -1.9984059 1.0787635 3.6440556 0.23151617 2.4001532 0.75814354 -1.4618514 -0.5247308 3.3629477 -0.41497588 -0.6612717 -3.662135 2.3878074 -2.1853764 -0.22840822 -2.3243778 3.4919496 4.9896317 3.77525 -0.12828842 -2.2030625 -0.3053342 1.4044905 -0.06912323 -1.3748426 1.9349092 1.9559245 6.7067533 -1.0747439 -0.27308527 -0.052731648 -0.57551587 0.9829404 -0.056309268 0.46821228 1.4686817 -1.6355021 0.40218735 1.3284279 -1.0481519 -1.7079079 -2.5953567 -0.56552625 -1.0338272 1.6709987 2.5701835 -3.446147 0.15806681 4.236622 -3.971256 -1.4155521 -6.1749854 -1.9631132 4.9119544 -0.14747992 2.421148 4.2071223 0.021512404 4.4055977 3.2239718 -1.7137758 -3.9935784 -1.3577956 4.753602 -6.6729636 6.1116757 4.399441 1.5287558 4.648722 7.125878 -1.4052776 -6.0431237 5.435027 4.6895237 3.0064821 -0.9315522 -1.0833821 4.5540023 2.8776731 -3.064472 0.9071892 -1.4306514 0.21135491 5.5263577 -5.9899144 -0.7806564 3.7913342 -4.8448973 2.466975 4.839071 -2.43867 -6.095994 1.8529226 -2.696539 0.010547198 4.341808 1.5203345 4.676285 -4.0735765 -3.041913 -1.5464848 -4.5897455 -2.2889192 5.705761 -1.3936031 7.758408 5.8602114 -4.5940485 0.75300086 3.2359421 2.0109246 4.2288194 1.793359 1.1654129 -2.787566 7.106369 2.8981266 -6.4956055 -3.109419 3.6686807 0.4320441 -5.08361 -1.6582792 3.3065188 1.2595379 -4.456607 3.4823418 -0.16613741 1.1199675 4.462862 1.1962675 -1.1385531 1.3849763 -2.0361614 -1.8478129 2.3961544 1.4303007 0.4479387 0.40441433 -1.740457 -6.252936 0.1939208 2.5116014 1.1212062 -0.3850076 1.7450038 0.4927746 2.2589006 3.2509534 -3.3869646 4.8862934 4.773011 -0.7882112 3.376929 2.254705 -2.8076775 1.8370366 1.5827975 -1.8803 0.229179 -4.2813864 -5.4657145 1.1888939 -7.1466594 0.29419252 2.324352 -0.7410164 1.8957894 -2.2861502 2.478778 5.793707 -1.0749612 -3.0803552 -0.0529413 3.4466262 0.7431922 -0.7899318 0.7142854 0.027032673 1.0957471 0.0029715858 0.92516494 1.1314677 -1.993707 -3.3999057 3.9135716 -0.15349868 -2.782231 3.1596024 3.2346442 2.0411708 3.4539661 0.112871036 -2.1604092 -0.6791994 2.034661 -3.0869534 0.19586805 -4.5519996 1.4186519 -1.1364269 -3.5861108 -0.43694437 0.9796164 0.31483167 0.05688174 0.18406746 2.2466896 2.6797798 0.19400086 -1.2932142 3.4457824 3.049198 7.360125 -1.9309999 -0.34381974 0.75078964 1.876886 -0.262034 -4.070787 -4.6472335 -1.7289636 3.421476 3.030616 -0.19496769 5.3302164 -2.1646266 1.4000854 -0.40577948 2.6086009 2.131975 4.836026 -2.1410298 2.8697584 -5.430617 2.517805 1.9512404 1.4435647 3.6333299	Procaine is a benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol. It has a role as a local anaesthetic, a central nervous system depressant, a peripheral nervous system drug and a drug allergen. It is a benzoate ester, a substituted aniline and a tertiary amino compound. It derives from a 2-diethylaminoethanol and a 4-aminobenzoic acid. It is a conjugate base of a procaine(1+).
54260	2.0802507 1.4619344 0.14251974 -3.9442947 -1.5055883 -3.5166688 -5.063396 3.0471246 -3.2302911 4.246361 5.2850394 -4.6806984 -0.012842029 8.607605 1.7828199 -0.9138569 6.5998178 1.1357822 -9.396689 4.069399 -7.7014575 -3.5529702 -3.329936 -7.415827 -3.7738812 -0.4226653 -0.72512233 10.423018 -4.287202 -4.427883 2.1663387 -1.2318411 0.24096861 5.537212 5.655785 2.573872 3.9639854 3.1864514 -3.7595825 0.2708818 -2.8603656 0.19577155 3.1571896 -3.763169 -2.531854 -2.6951349 6.0613246 -2.488394 1.6941483 5.6668663 4.7434926 -0.44993666 4.621193 -0.3398145 0.877107 1.0195445 -0.7147869 -1.7011825 -3.6316266 -0.50834006 0.07711819 -4.795277 1.9731449 8.501852 0.2678787 0.11753405 0.864341 0.045437038 1.1564167 0.21829247 -2.4928045 1.2170182 -5.4020567 2.8308299 -0.3454284 -0.66805744 -3.1728115 6.5244684 5.0807586 4.6808867 -3.7932885 1.0261475 3.0246673 4.2947903 1.2241192 -3.792619 5.6581907 -0.8895133 10.40732 -3.765956 -1.6174928 -1.893234 -0.28932792 0.46700433 -0.5840077 4.628597 -1.5731375 3.1955643 -0.14075625 1.7902868 1.192182 -2.2621486 -2.8590918 -0.4454059 1.969937 2.330639 -1.121155 -0.8337723 -0.8803103 6.7210097 -4.4353495 -3.8395393 -5.88473 -3.4259305 4.8663325 -4.195037 1.9896377 2.8756666 3.6372721 5.632016 1.4328393 1.6150997 -3.0290108 0.9531016 4.406309 -9.085837 8.033078 6.891281 -0.023905903 5.2545686 6.198698 -1.5470306 -10.6006155 6.034426 6.0793657 1.9651349 -0.056503773 1.7279719 5.8521414 3.365047 -5.0372357 -1.0214771 0.55706763 3.0949645 7.4428325 -8.200195 -3.1059697 7.219337 -8.187922 2.6067336 3.1603358 -3.7337213 -9.004783 3.79373 -2.0973117 -1.7475005 2.5954459 4.3136983 5.366222 -4.5225058 -3.729795 0.28489876 -6.9519105 -5.4595833 0.6711583 -1.0822535 11.175684 7.033782 -4.13429 -1.8523016 2.1690543 6.1410418 2.137776 0.63692397 -0.45443466 -4.765672 5.214613 4.730374 -6.8432274 -2.3301144 4.613219 -0.74905777 -3.547425 0.8704207 4.070887 -1.5430901 -3.3128188 3.3089116 -0.89460176 2.2091782 5.730089 1.45763 -0.9159578 -2.2545984 1.5257622 -0.1921796 -1.2532443 -2.347773 1.0223361 2.345083 1.3977741 -4.90701 1.5428237 3.6132116 -0.93726134 1.7195848 -0.28338966 -1.9603173 2.8254046 2.008001 1.5212692 1.2128322 0.82968175 0.50868785 0.4152668 3.810914 -0.9820461 1.7875664 -0.6383363 -0.96878326 2.4821959 -6.6385503 -4.473249 -1.8933482 -8.673186 -0.9977259 -0.31192523 -1.632462 0.80025357 0.8516867 0.9476172 4.3690243 2.5778332 -2.2935174 0.28306535 0.4104081 2.5133252 1.5983323 -0.8671034 -1.9795992 0.36232927 -2.1799154 -0.43511802 -1.3841071 1.2118263 0.6370972 2.8171997 0.05249338 -5.3394604 -0.20169982 4.176487 6.906851 5.2500806 2.1717494 -3.6265693 -0.22274382 3.0092711 -4.9123263 -1.0940251 -2.3566227 -2.3027172 2.6093996 -5.9813843 -1.7912918 -3.5835834 -0.28575265 0.38391337 -0.94769347 4.874805 3.9849317 0.9829611 -4.9084835 -0.71174264 2.7191873 9.570313 -4.9548697 -1.1877894 2.3270602 -1.9868609 -0.23118433 -8.214171 -4.2158246 -5.4699106 5.466629 3.8417287 -2.0683224 -1.5156999 -2.813602 6.3128147 2.7526386 2.930228 0.80804724 9.5575485 -6.184378 -0.65597785 -8.199272 -0.38892984 2.1142938 -1.0369896 2.6568322	Amorolfine is a member of the class of morpholines that is cis-2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a racemic 2-methyl-3-[p-(2-methylbutan-2-yl)phenyl]propyl group. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used (generally as its hydrochloride salt) for the topical treatment of fungal nail and skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a tertiary amino compound and a morpholine antifungal drug. It is a conjugate acid of an amorolfine(1+).
44514625	-0.40171522 1.776568 -1.9688846 -2.821754 -0.41028664 -3.387376 -0.16507757 1.9503319 -1.9414824 0.29982066 1.0896683 -6.0022593 -0.19449589 -0.24374424 -2.0051656 -1.7696202 -1.860989 -1.0533966 -4.908135 2.5337884 -3.350531 -3.0143735 -1.9606551 -3.1207821 -1.2632525 1.6539884 -0.06058017 1.3609192 -1.7938325 -3.2565587 0.43428123 -0.7686244 0.8814439 2.995884 2.820677 1.9112918 -1.8287244 1.916446 -0.17632417 3.1034703 -1.0360961 -0.30528253 -1.3047099 -1.0221778 -4.42377 0.6431307 -0.9259377 1.1383836 -1.2482322 2.3590467 1.6664916 0.58739674 -0.6452119 1.231245 1.3386848 -0.20389415 1.1909146 -0.48370403 -0.14673102 -2.1670585 -1.7071633 -3.5141268 3.9101825 4.758951 -2.462585 2.603164 2.049557 1.8335143 -1.1522825 1.097847 0.78550553 2.5055516 -3.460646 -0.30063093 -2.1305568 -0.1655848 -1.1796911 1.5641173 0.22955716 3.5619538 -3.4513636 -0.7757373 -0.30234385 2.4580288 1.7636853 -2.3653183 0.7105181 1.6916482 3.2712808 -0.107407615 -1.3325078 -0.3113652 -0.5885463 1.2653272 -0.44655207 1.7659659 -0.13109118 -0.30200922 -1.4768617 1.0868105 2.1272779 1.4047902 -1.0935661 -1.5758189 -0.98572135 -0.9271018 -0.6809468 0.9323855 -1.129389 0.75733185 -1.2639306 -1.8729103 -3.3689907 0.19064349 0.45665458 -1.1395031 1.9702897 1.8424125 1.764869 3.2246165 0.67525136 0.67768866 -3.3883436 0.47146535 -0.5233228 -1.863654 3.6432984 4.185175 -1.2347368 -1.1570568 4.930253 0.022161976 -1.841968 1.5453258 2.4712691 -0.8557998 -1.4085841 1.029784 5.7976074 -1.5022106 -0.8865549 0.20560959 0.45343503 2.1679056 4.3020105 -4.7970476 -1.9126172 2.6586063 -2.2711174 0.98857975 1.0726452 -1.0486354 -3.4458604 1.7378606 0.057764627 1.1997358 3.1896677 2.6429734 1.7647469 -0.6393449 -2.1143281 0.23028684 -0.8651524 -2.724715 0.29802823 -2.721059 4.693078 1.9325596 -0.5440303 -0.15385136 -1.0380416 2.480691 0.7606465 0.27087665 -0.6871867 -1.6169754 5.9249587 2.6642745 -4.2175336 -5.853955 2.3792455 -1.4272301 -2.9932168 -0.34124807 3.7789612 2.6284935 -1.072909 -0.39148548 2.6914124 2.4288023 2.9976435 3.5920737 0.5893643 -2.9721694 -1.0516144 0.71186423 0.43886352 1.5346798 0.98832375 -1.3875624 -2.81998 -0.5089015 1.0824145 0.921502 0.79215 -0.9929328 1.5258824 0.021637022 2.2645578 1.0757487 0.7583719 0.25847077 -0.86458224 -0.10844244 0.5558194 1.0956409 -1.9418585 0.8050551 2.8846211 -0.13707085 -1.4506494 0.6736746 -2.0720615 1.7130297 -6.1956086 0.48584256 -3.0724301 0.47425848 -3.1104045 2.8964143 0.38623652 3.137169 -2.8258436 -2.1744947 1.586266 0.55194485 2.445654 -0.44194654 -0.061721534 -1.0765548 -0.14312908 0.35233915 0.69146466 0.19302642 0.6675809 -1.4977595 -1.3648168 -1.3113266 -1.8038943 0.2859223 2.6200886 1.12167 -0.6190827 1.9385153 -1.0959055 0.7745095 2.61893 -2.9298747 0.72964615 1.06023 -0.36215162 -2.152078 -0.2979673 0.11586645 2.5105112 0.96397525 3.0182772 0.9010412 2.2352085 -1.2892187 -1.8668668 -0.626707 1.1389246 1.0520451 3.3856568 -0.20983672 0.31007898 -0.039774045 -0.24740608 -1.7207408 -3.0346928 -1.3710488 -0.11860666 0.9327791 3.4550357 -1.3989644 0.19242622 0.76189417 1.8180358 -0.44443768 4.3041096 -0.9640671 2.2346725 -2.5201201 -1.4044998 -4.3463173 0.38410556 0.9029766 1.2689874 1.6435308	(2R,5S)-2,5-diaminohexanoic acid is a diamino acid that is hexanoic acid carrying two amino substituents at positions 2 and 5 (the 2R,5S-diastereomer). It derives from a D-norleucine. It is a conjugate base of a (2R,5S)-2,5-diammoniohexanoate.
135926594	0.0388131 8.33622 -4.1036673 -3.8067794 -2.7429476 -8.500863 -3.8352022 6.761665 -2.4395142 2.3591702 5.921365 -8.715076 1.4030664 6.2204576 -0.39285052 -4.90452 1.3645201 1.2173655 -11.318814 6.247358 -11.044521 -5.6766562 -6.587051 -9.07449 -4.5009456 1.8574469 0.9496364 7.1588564 -1.9416835 -9.120402 -2.8461945 -5.356151 5.6291337 9.417362 5.8210773 4.9324017 2.3226967 3.033982 1.8939135 3.6987538 -1.6452475 0.35767412 0.8131592 -3.1377206 -6.7476816 -0.007698208 5.6519537 -1.4105693 -3.2948787 2.1491098 10.06305 -0.93305147 3.2051482 6.806473 2.496107 -2.155687 0.7482044 -6.5276628 -6.175947 -0.2656676 0.8035197 0.29674363 1.7390132 3.344694 -5.697456 4.3315067 1.4601799 4.39606 0.040278964 0.076091975 2.0241199 4.9297247 -7.7912836 -3.6415539 -5.520848 -1.2639233 -6.5744247 5.3286066 6.509149 8.780687 -3.6383007 -10.302684 1.5589274 5.9880795 0.12157372 -3.063239 2.2184162 3.2357388 6.5419645 -3.649102 -2.8729646 -3.4171226 -0.895972 2.704898 -3.9838965 4.560985 1.6340932 -5.320047 -7.090084 0.7846074 0.23987895 -3.668268 -9.116644 -4.2416096 5.1774178 -2.3023329 2.323306 -3.1224346 -2.0389202 7.871655 -4.405621 -3.851685 -6.2504826 -1.6558129 9.741543 -3.5512815 6.4805613 0.79713035 5.8330927 8.661805 4.501432 -4.129258 -10.627108 -3.525142 7.344315 -6.7765317 12.422161 8.858677 0.88519377 5.6525693 10.34516 -1.0228647 -13.62673 6.1783824 12.490123 1.9285665 1.5019467 -4.2935867 10.553213 6.281429 0.552635 -3.0232198 3.0686145 10.765648 11.699028 -4.9069614 -3.8745272 8.785684 -6.306155 1.2069082 7.1113405 -0.6938945 -15.558691 -0.59528816 -2.2566752 -2.3715928 11.586807 2.2503347 2.8526132 -8.235499 -6.1679225 -0.3056771 -9.778363 -4.739223 4.1794186 -12.939317 14.539438 6.8162518 -6.6486583 -1.5046673 -2.9943314 -2.3844848 7.0746183 -1.8138944 4.7883887 -4.1703997 6.7512684 4.59363 -1.9067327 -2.3289702 8.400321 -2.012127 -4.2462926 -0.024794444 7.12118 -2.75492 -7.4985805 5.1151175 2.5572183 1.6997163 14.661567 5.4407854 -0.45680487 -3.9747486 -8.701207 1.3503026 4.3744664 0.19337082 0.2732429 -2.774324 -1.1661057 -9.833798 4.735866 7.4163265 1.4952925 2.5041232 4.8921523 -3.108899 7.4437847 5.56669 0.60214806 7.713228 4.0993543 3.5894527 10.517136 3.9212372 -3.9486997 1.8935848 -1.5361196 0.5574848 4.8837814 -12.518338 -8.828587 -1.9233489 -13.480974 -2.1046875 3.6663144 -6.1616864 -1.7445533 -1.3858174 -1.659728 7.7433467 -2.0951076 -2.9515107 1.1374004 0.89377695 3.299601 0.7189889 4.2354274 0.86899924 5.641208 -10.1723585 -7.770138 -0.8538138 -0.891861 -5.7778015 5.712291 2.0078678 -5.6403093 2.1637254 9.931428 6.0356655 5.627118 5.9161286 -5.4516554 3.5174367 7.39072 -8.455515 1.0532392 -7.5197234 -1.1345539 -4.9975204 -7.2527714 3.6162376 -7.032014 0.5452974 -0.665263 1.5321598 6.282719 1.1669403 -1.1265163 2.925523 4.287938 8.906866 10.908426 -5.9198213 5.7824273 2.4998581 -3.4600716 -3.4776943 -7.5388446 -6.0616584 -4.488849 4.8636646 7.333883 -5.1291933 -0.9282375 -0.011515576 4.0835695 -3.0457995 7.297943 -1.268523 10.069499 -6.064212 0.10586265 -7.360079 1.8851609 0.013299331 3.7272363 3.7189271	(6R)-5,10-methenyltetrahydrofolate is a dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of (6R)-5,10-methenyltetrahydrofolic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid anion and a tetrahydrofolate. It is a conjugate base of a (6R)-5,10-methenyltetrahydrofolic acid.
46931092	-0.99058944 6.5462155 -0.8438235 -5.0558686 -2.647825 -11.457361 -7.149957 7.8766556 0.59564275 2.3335543 8.815971 -11.914879 -0.615815 10.266674 2.5171444 -6.006343 1.6856179 1.5979623 -13.699919 5.075873 -10.18101 -7.890826 -3.5987601 -9.450264 -0.0997878 0.048174832 0.059471093 7.634824 -3.585147 -7.450541 -2.3405077 -6.3313494 4.611864 6.36365 3.888027 7.134945 1.9600472 4.503952 3.8109064 4.4754076 -2.1745687 -0.41602185 -2.2690713 -6.1473007 -2.486311 0.8679806 8.904713 -2.296624 -1.8959534 6.2397094 12.933622 -0.7374181 3.6734636 8.508657 0.90553486 -2.4414277 -2.203306 -8.293695 -6.2305217 0.7579434 -1.615281 -2.4129093 -1.4229015 0.65168786 -4.8977957 3.3796287 2.4338276 5.532247 0.65817213 3.7293668 3.5946445 0.8617976 -5.8708186 -2.5825794 -6.1430197 -1.8305628 -9.5317955 7.8128386 7.5177774 11.256307 -2.3115163 -9.448482 2.0604155 3.4106889 0.8258529 -2.6693587 0.27988625 3.203086 5.5546703 -2.6170228 -3.0960789 -4.37831 -1.4558821 0.85150373 -2.078792 1.8744315 1.7411436 -1.3852654 -6.804516 -0.7236354 -2.2053828 -5.964781 -9.24476 -4.020106 3.812677 -1.9250965 2.009907 -4.5839744 0.4251262 2.614631 -4.3187494 -4.189497 -6.040808 -0.83409107 11.227387 -3.037891 4.612117 -0.37808096 7.3485627 8.674702 7.463636 -3.154961 -9.840647 -6.5214424 7.6446114 -6.665183 12.173051 9.444113 -1.9722292 1.8969104 8.785416 1.865621 -12.024668 4.968195 12.959111 4.8639345 -0.6181482 -5.227389 8.2171 10.166868 -2.15958 -6.0314803 -1.2820603 11.219309 13.566882 -5.406668 0.17742965 4.824577 -5.982645 -0.7409394 8.106111 -0.46151033 -18.709105 -1.1434124 -2.311905 -1.0125902 9.749207 1.0731466 0.8206653 -8.516525 -4.9372044 2.2996323 -4.9971395 -6.005262 9.751632 -11.823655 13.157709 5.444073 -6.8338447 -1.5156024 -1.3534466 1.4164462 8.619552 -3.458165 3.6006374 -2.003158 7.8367777 2.58163 -1.2835717 -1.1814975 9.614802 -2.9276502 -7.716591 -2.0057166 3.9025757 -4.332943 -9.99246 6.421224 2.1980546 1.6574291 11.308136 3.1939616 -0.8729207 -1.4378678 -11.00945 -0.985251 2.5179672 -1.0864437 -2.1974678 -3.258706 -4.3550096 -9.212245 0.9517914 6.667739 -1.6617491 2.6825595 4.038068 -3.504593 8.717604 5.0463147 -2.2995782 6.947176 2.7846565 4.9211793 7.63331 3.0887585 -3.892725 3.7747607 -1.4439238 -1.982697 1.808868 -8.590584 -8.895195 -2.5512023 -11.497457 -1.2682073 8.183576 -5.932499 0.58918244 -5.03267 1.4868381 12.373676 -0.3128166 -4.0620093 -0.82920253 -1.2840756 2.819836 -0.67595154 2.4685135 0.23638564 4.2363415 -8.790681 -8.471426 -1.3967236 2.3641477 -5.8062687 5.677097 4.354077 -6.6232696 2.1787102 7.92612 6.7805357 4.8760996 0.93423176 -6.9637365 0.8700427 6.473315 -9.068609 5.367925 -9.706964 1.4941442 -6.8543825 -5.178516 5.118446 -8.438664 2.0350482 -1.4590412 1.1532934 5.2249837 4.1338935 4.767343 -0.63596255 3.6288648 14.467483 13.01296 -4.056813 6.9241667 3.2995803 -2.7584198 -3.9396238 -9.124084 -7.193412 -5.9052215 5.769901 6.615098 -3.2278512 2.8702934 0.11002265 7.154897 -1.608349 6.7293496 1.5726874 7.6284294 -6.417005 1.8952935 -5.167487 0.89929456 -0.66897696 3.1412034 5.448166	Xanthommatin(1-) is conjugate base of xanthommatin having both carboxy groups deprotonated and the amino group protonated; major species at pH 7.3. It is a conjugate base of a xanthommatin.
70698041	3.6664226 5.0345635 -2.2469335 -6.195332 -3.0719965 -7.411705 -4.9283524 2.9658074 1.9712715 5.895953 8.730719 -6.0887866 -0.017740645 8.056112 4.745222 -2.8936288 12.987414 0.5686544 -14.873361 5.035552 -3.3741043 -14.648133 -4.3937836 -2.4524405 -2.3590999 0.6979062 1.9340538 11.862904 -2.817112 -8.626733 0.22481576 -4.4916797 1.1252989 8.734061 6.906463 3.3928194 -1.0205686 8.170982 -1.0921516 0.041104056 -3.736402 4.0093775 7.4896607 -9.178417 -3.2250133 -3.6781106 2.5446396 -1.1336098 -2.6377385 8.218132 8.518116 -3.5886278 7.165196 5.316934 0.8893899 6.459779 -3.5023568 1.8091773 -3.58811 -2.3765566 8.032684 -5.369985 -2.4308708 9.847561 -4.413642 -3.5239162 5.3270955 6.378981 1.315907 0.76699674 -3.079808 1.4316722 -8.333501 1.6170369 1.6722302 -3.5032573 -4.7957096 8.8469715 7.59307 10.767978 -3.5757315 -5.940064 -1.8162856 7.919057 2.4445844 -5.244716 0.44485685 -3.459345 11.350682 -3.5616145 2.2660804 -0.46894276 -1.9675398 2.846428 -0.24495016 5.7695756 3.257142 1.2090895 -7.9941645 -3.8218017 0.6120337 -9.110488 -9.532761 -3.3819735 7.9556246 4.213559 -2.162923 -11.525659 -1.9371866 6.7442236 -8.4652815 0.33620363 -1.4639962 0.528972 9.725755 -3.271969 1.5582744 -1.7060214 3.8345342 9.091955 4.572537 -1.0049841 -6.2594414 -2.616619 12.011715 -12.627434 10.482152 4.9133854 -3.71326 9.145889 4.860786 1.0386106 -10.846403 6.210699 12.398064 3.6680574 0.72996587 0.57056713 9.800047 10.71103 -2.5216296 -3.5802944 -1.8783587 4.3026385 7.54644 -9.15044 -7.8549275 5.662856 -7.875418 -0.6640237 3.1700957 -1.9849741 -12.764956 2.9374352 -0.8409717 -0.19690251 7.8856096 5.3206983 6.092319 -7.7110114 -8.532667 -0.31585005 -5.3721113 -4.6365323 0.823758 -3.4942505 15.501049 7.5893517 -12.911254 -5.2769156 1.7012293 6.3309655 4.266799 -0.8913199 -0.08980952 -3.2593455 5.0549684 6.449403 -5.2972717 1.4778447 2.732874 0.4366497 -9.893552 0.056923106 5.8314285 0.2979286 -10.930528 5.910991 1.170529 3.630126 8.86824 3.1266432 1.0868379 -4.1198893 -0.8538634 -0.22580683 9.529963 1.072138 2.1657603 0.7315461 -1.4150994 -5.0877333 3.6430542 9.004169 -0.18720096 0.6813097 6.00691 -0.991962 5.68821 5.7550654 -1.5292664 4.8456903 -2.3552668 -7.4674916 5.347995 0.08842281 -4.3605423 -0.05551967 1.826888 -0.36959788 5.3179913 -5.9071183 -6.7078886 2.0289123 -7.740926 -3.2268636 3.0021474 1.2533829 2.180303 0.71430147 4.2437177 7.0611334 0.15672448 -4.673566 -1.4046293 3.3386543 4.0046782 0.1144774 -2.8991966 -8.847845 0.5158608 -0.5313994 -7.3740754 1.5564644 -2.6182582 -5.400445 1.6997676 1.7405998 -4.962124 -2.0162272 5.192359 4.3028393 -1.1686106 -0.636133 -1.821345 3.8822742 6.380187 -4.6943536 1.9916915 -4.880655 -4.869009 -4.8617563 -4.952937 3.7538152 -4.5309353 -4.1044235 1.0448728 -0.5066311 4.5206256 -1.4452384 3.3409507 -1.0894271 0.12606454 11.647011 10.163905 -1.6669405 1.382883 5.5440364 -1.31235 -2.053339 -12.213757 -4.9245744 -3.8527474 5.9437604 5.328907 -5.66091 -4.941655 0.58102787 9.873244 0.70492244 6.893183 -2.906909 15.673443 0.9208716 -2.1669247 -12.291508 7.0909224 -2.930598 3.2548144 8.513522	Platensimycin methyl ester is a polycyclic cage compound that is methyl ester derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
122250	-0.060578536 6.4238186 1.8857634 0.3266402 0.47761193 -11.506038 1.6062579 1.2959884 6.0866513 2.7147872 0.65663236 -3.739488 -5.062008 5.368291 2.1200476 -0.88389367 3.1213923 -3.1364908 -13.199064 7.2757607 -4.077581 -8.005005 -7.0852933 -2.2916236 -5.9637847 1.1602643 0.55453026 3.1424062 0.53759855 -2.461584 0.4550941 0.36524922 2.1685786 4.722128 9.608164 0.6808981 -1.0787721 4.8431177 0.58203995 -1.0346237 -6.538853 2.2337863 -1.8677773 -0.5402695 -3.5394287 1.1464772 0.890786 2.4137895 -0.63750666 8.730358 4.878032 -1.5341923 4.64468 0.7431961 7.791786 -0.3401583 -1.7260746 3.5839698 -2.9927328 -2.5375853 2.1789286 -4.4358664 2.173357 4.787475 -2.5379648 0.41475675 0.95046324 1.8844357 0.17110683 -3.3386803 0.50247306 3.5838413 -5.9421678 2.99121 1.1335869 -2.00793 -8.222801 6.12632 -1.03482 1.0797032 -2.7249446 -4.1437244 -2.5329351 0.6575394 0.8797999 -0.59446555 6.561477 1.2622962 4.2766933 -2.3013866 -0.71584636 -0.9289877 0.6211433 0.30109113 -1.0700308 -1.7592082 6.2074285 1.1327578 1.3564067 -1.5997014 5.515114 1.3303943 -7.536597 -1.0835353 3.4802482 0.97763735 0.252415 1.6911042 2.3868625 2.7173085 -4.8385406 1.379664 2.1334364 -1.0265026 7.5035276 -4.55271 -2.151865 1.3134183 5.067545 3.7759743 5.516778 1.5560613 -9.398017 -0.7325736 2.1540744 -8.423225 7.836751 4.8364534 -6.0238833 4.9795384 0.6780653 2.8011081 -6.2052245 7.4996724 12.154251 1.6305785 5.544188 -1.5128957 8.450363 7.0326653 -3.331902 0.53797746 1.6341951 2.4583137 11.830389 -4.510559 -4.428251 9.16866 -7.483458 2.3467398 6.66568 1.6818401 -7.219348 0.97155064 -0.7871419 4.1913652 9.969633 6.066877 9.916966 -3.1988587 -7.7604523 1.3418989 -6.0548224 -0.6854797 2.6662512 -2.3544188 15.170297 2.8251314 -5.125706 -0.5739787 4.737621 6.640405 5.0186796 -2.1091204 -1.6215798 0.3761278 7.7293706 5.1972103 0.479311 0.565998 -5.1601973 0.49501646 -5.063559 -0.26523188 2.2698088 -1.6458498 3.2438874 -4.527717 0.9057274 -1.4226816 3.9102762 4.015563 2.1680286 1.6738828 -0.62005854 4.884511 1.9260676 0.28772587 -1.3048955 0.19918144 -1.0182214 -1.2808217 4.7135153 6.3885546 3.5149806 0.75199133 -1.5126028 0.85781854 1.5699838 6.020206 2.0323403 -0.23729809 -4.2632494 -1.3055801 -2.2540052 3.2469242 -1.5476006 2.1585698 4.4184256 -3.070828 -3.0257492 -2.3233254 0.033639923 5.317579 -1.5265296 -6.005395 -4.744499 1.177385 1.832887 0.62014884 0.3863098 2.029282 0.55556506 2.2034261 -2.2675443 -0.4674781 6.3055205 -1.0908984 -6.1405883 -3.1654627 -1.8871557 -1.0261698 -1.2393943 -0.7302478 5.674028 0.83899266 -1.086922 -3.3526635 0.068203054 -1.4352468 2.135474 1.5005082 -2.8906157 2.5927074 3.663212 4.7192116 -0.53406346 -8.161195 -3.3026242 2.2362242 -4.1558895 -2.7095206 1.4794221 0.15997612 1.8127211 -2.498533 4.7771344 0.5047973 3.451714 -1.4620365 0.21885298 1.8521 1.2434947 -2.4961898 8.095618 8.218414 -1.0677845 -5.6332564 2.3888216 2.8271308 2.372294 -2.8079612 -0.90364933 -0.68088055 4.3892775 -5.647813 -1.690832 -2.8282669 5.2720537 1.0281955 1.4942025 -4.1644216 7.8034 -1.351079 1.5635862 -6.3610473 -1.8916018 -0.4019963 4.785121 3.0386138	Beta-D-glucose 1-phosphate is the beta-anomer of D-glucose 1-phosphate. It derives from a beta-D-glucose. It is a conjugate acid of a beta-D-glucose 1-phosphate(2-).
54682930	-1.2988447 2.2433493 -1.0604795 -1.368611 0.08116535 -4.3628817 -3.7666707 2.7936335 -1.1211623 1.3388003 3.9513574 -3.9542685 -0.067812555 5.9036303 3.5132241 -1.6141787 2.92039 0.5016427 -6.378686 2.4617226 -2.7927368 -2.4854825 0.32171604 -2.881885 1.3867605 -0.8953834 -1.0121394 4.0355034 -1.3882837 -2.2792404 -1.4199184 -1.142056 2.4625583 1.505484 0.06982051 2.4677901 1.4060926 1.6330531 0.37953734 -0.54904604 -1.0210122 1.1732893 0.6571173 -3.6829116 0.18557832 -1.0324265 4.807084 -1.7773666 0.55533946 3.188273 3.831369 0.27937746 1.8253298 2.2173707 -2.0104804 0.16425955 -3.3210483 -3.629257 -2.3862338 0.036901876 -1.1847446 -0.63491035 -0.8096708 0.4059083 -0.72796607 0.7764909 0.0018434525 1.2264899 -0.56128275 2.0444808 1.1282837 -0.29835498 -0.31508058 0.9447712 -1.3838223 -2.3263762 -2.9945335 5.772324 3.4880276 4.143435 1.2389197 -2.6888673 1.1262002 -0.097071394 -0.612947 -0.7100203 0.6357709 -1.4499803 4.768868 -1.4764674 -0.39888227 -4.4390464 -0.44917917 0.33099928 0.9520683 0.40923303 -0.26676905 0.43076617 -3.6164496 -0.13199335 -2.0152998 -3.304262 -3.488781 -1.3337346 2.4694896 1.023748 0.41091233 -2.6019373 1.8968961 -1.1952406 -2.5537145 -1.7347343 -1.8880746 -0.3007811 4.276401 -2.5336463 1.0930011 -0.6544538 1.1645368 4.248066 2.1063368 0.101496354 -3.5380447 -1.8170681 4.828782 -3.9372256 1.9637347 3.3334525 -1.3956201 0.95488864 2.4578297 0.84839225 -4.126559 0.5251684 5.262122 3.079585 -1.6829314 -3.3602538 0.22752029 4.1736946 -1.4949951 -1.1158335 -0.4605819 3.8417814 6.6025224 -2.9456394 -0.18588373 0.458462 -3.824812 -0.41030857 5.718238 -2.7625031 -7.9980445 1.7117536 -1.9469932 0.6532955 2.427908 -0.041746065 -0.2171648 -4.955446 -0.4282009 0.04741501 -1.5387772 -2.6118827 4.8274827 -1.4401147 6.3296633 2.5398948 -1.9745276 -2.8536816 -0.1814914 0.75410855 3.951787 -1.0648603 1.6522257 -1.4605062 2.8871095 -0.47876835 -2.9948692 1.4592644 3.8884642 -1.0918087 -4.8453064 -1.1374136 1.709088 0.018787831 -4.1144385 2.140739 -0.78865075 0.17247449 4.0828815 -1.3639909 -0.28280377 -0.45768547 -4.0129642 -1.0145121 2.831847 -0.38738984 -2.00797 -1.0249112 0.27668348 -5.489202 0.9098967 2.2425284 -0.5883256 0.12460872 0.015925556 -1.7176847 3.46377 1.2638388 -0.99791276 3.8819723 0.42274112 0.40723854 2.4687986 0.72847664 -1.3013387 2.471937 -1.508724 -2.4279926 1.0570792 -5.1581225 -3.3447983 -2.7656426 -3.8551676 -0.36826563 4.609783 -1.3988692 1.0581386 -3.1225936 2.4355772 5.6799517 2.5139809 -0.6949717 -2.893429 -0.8513087 -1.3387972 0.96920276 -0.116069175 -1.9329045 0.7361324 -3.9250252 -3.6934505 -0.068778366 0.5889761 -1.2251434 2.095903 -0.04193127 -3.2032862 1.0851189 1.3806714 3.718204 2.5283737 -0.4757259 -2.5419323 -0.1145609 1.941275 -2.6207378 0.37759995 -4.672499 -0.06098962 -2.197092 -3.305379 3.383482 -4.2544804 -0.61102206 -1.853833 0.11219007 0.46091095 3.5578089 2.6291666 -1.9639152 0.19727759 5.7870193 6.1097097 -1.4307346 2.401226 3.4865499 0.63914335 -0.85875344 -5.2278395 -4.2304134 -2.8991451 4.2435346 2.5525362 -1.9642893 2.1918423 -0.32693982 4.2217145 1.1517718 0.55842924 0.8540717 3.9489198 -1.354352 1.5804651 -1.9423821 1.2050221 -0.89947057 0.6345874 2.1638396	4-hydroxycoumarin is a hydroxycoumarin that is coumarin in which the hydrogen at position 4 is replaced by a hydroxy group. It is a conjugate acid of a 4-hydroxycoumarin(1-).
44567799	3.6353858 11.658703 6.322142 -15.755062 5.36202 -18.880314 -5.404466 11.70159 -6.659252 7.1923018 10.66737 -20.503105 -2.9311967 -3.8900394 -2.1947231 -8.76984 -3.3714306 6.966282 -28.615818 2.877368 -15.553478 -14.879359 -4.03638 -29.577236 -8.671465 18.750847 2.6368551 16.910465 -11.149797 -14.230622 4.111526 -11.154536 -0.5983327 15.937592 20.087278 12.535242 -13.714699 32.640865 -5.302444 15.584206 -10.918501 -18.905931 -2.2947898 -3.3028371 -20.988314 -0.520864 -6.4434443 10.668608 -1.82596 23.498806 17.04888 7.2547975 15.549688 10.892077 16.741575 -14.073886 3.8289816 2.323476 0.32009995 -6.965537 -2.9318724 -26.24588 5.299978 27.502943 10.845297 0.42412007 -0.04882417 -1.5151911 3.4621174 -6.773504 -0.995186 -1.701497 -12.319121 14.515108 -5.0716476 -1.5327983 -7.7074056 15.509542 0.9030936 4.0503206 -18.393253 -7.914693 -0.33424294 15.499709 7.274565 -3.0068176 12.911026 8.215862 28.155039 -12.647172 5.1987853 11.894048 10.48529 -1.7646316 3.1973553 -2.772671 5.583703 1.967021 9.806761 15.950694 15.189739 10.81615 -15.572674 -2.1048136 -12.422532 10.989679 2.419049 7.358935 7.587633 19.615522 -12.670078 13.276224 -13.790419 -4.5015144 10.185526 -7.494936 -5.7815537 10.384471 17.01741 22.899096 27.066626 10.782288 -21.99068 -2.4536068 9.7847395 -35.84986 19.867104 25.688225 -2.6324325 14.956038 23.107576 -11.177586 -12.171011 15.067909 22.708168 -4.6358247 11.029987 4.0856986 33.508003 1.6712403 -17.91247 2.3061476 3.8332696 12.152609 32.21256 -33.139053 -13.769723 28.179502 -21.511423 4.0644054 11.607382 1.1255994 -17.045504 8.566974 -11.565038 10.487233 19.705921 25.166103 37.314964 -3.035818 -26.521313 4.262273 -15.583826 -16.48431 18.5398 3.0653403 24.66697 20.195148 -11.9583 15.694245 10.939259 23.367264 0.03096592 -1.3369517 -7.2820272 -0.97865117 33.948315 17.069742 -28.613226 -30.297976 -2.4863625 3.6312006 -14.27364 4.590745 16.035244 8.102702 -1.2557023 -2.7389846 13.321434 19.229958 8.012768 27.647661 -6.577444 0.7088119 -0.82626057 6.385042 0.94475365 15.670695 11.714414 2.9243853 -13.298417 -1.9234066 9.8044815 12.323997 6.3783293 -17.61148 -0.6386144 1.6223627 -0.16632187 4.02042 -5.812415 -3.8974023 7.4485126 -19.353537 -2.8458128 3.412816 -16.995089 -2.2638257 19.807941 -11.42344 -8.134084 10.669293 -9.504308 13.036089 -38.160423 0.07589832 -14.606647 1.5025878 -13.04102 18.838074 -1.1590376 4.3052835 -11.445472 -7.6109867 1.306373 -0.30743256 27.096216 2.3871145 -14.480206 0.79433095 -3.198355 -8.835611 7.1460257 -6.354801 13.266579 9.382775 5.339352 -9.725271 -9.033512 15.248367 13.6202 -0.33410257 -4.4747477 8.642589 5.733818 -3.145209 12.099124 -21.629309 -17.508303 -6.4547496 0.94142586 -14.148179 -0.014835715 -9.025395 12.511573 -2.6254096 4.7477164 -11.93349 20.665583 -8.151486 -10.229154 -8.16188 0.81739616 4.52111 9.338063 29.37284 -9.805689 -12.163605 18.099428 -5.536812 -9.450279 -4.145368 -4.692217 -4.5857763 24.381155 4.8989725 -0.4059198 -1.6970918 19.014776 13.599854 19.033403 2.864868 21.093092 -2.450828 8.508793 -22.012924 10.121635 -2.1988852 13.108887 12.747464	1-O-(alpha-D-galactopyranosyl)-N-hexacosanoyl-D-xylo-phytosphingosine is a sphingolipid in which D-xylo-phytosphingosine is substituted on O-1 by an alpha-D-galactosyl group and on nitrogen by a hexacosanoyl group. It derives from a D-xylo-phytosphingosine.
7242	0.36591342 3.1331487 -1.9855802 -1.3072243 0.95165163 -2.2986925 -3.7348301 1.5618949 -1.5224494 1.4257698 2.2496705 -2.9699533 0.55842775 3.4092922 1.441497 -1.3400865 1.4844146 -0.5456041 -4.725965 1.4346005 -1.1195893 -0.8683438 -0.121866144 -1.5351744 0.60860324 -0.21917868 -1.0158831 2.4596534 -0.4486431 -2.9577222 -0.253269 0.022362836 1.2709519 1.8110695 0.08437209 2.5288599 0.5685789 1.184016 0.11524148 -0.16434284 -1.1009338 1.8331444 1.7231928 -1.9953631 -1.8363994 -0.44595057 3.0082815 -1.4452791 0.12987065 1.1165758 2.236987 -0.46284324 0.7537674 0.9028005 -1.7739074 -0.8012635 -0.72288877 -3.1350272 -2.291233 -0.49064234 0.11143254 0.1727832 0.27737463 -0.16234109 -1.5691705 0.9898405 -0.8975032 1.5829802 -1.5134184 1.4072322 0.40254846 1.2252909 -1.4672947 -0.6612623 -0.4306585 -0.2873957 -1.4696381 1.8738834 2.9424534 3.230053 1.3974473 -1.3534175 0.8536397 0.7365058 -1.5816412 -0.63466823 0.95996094 -1.1443624 2.2282608 -1.211698 -1.1183606 -2.2913225 -0.03371972 0.51253664 0.2635594 1.0504264 -0.0803031 0.27983126 -2.7762942 -0.16466385 -1.6796767 -2.3587554 -1.8249933 -0.16124462 1.6024843 0.27717313 1.0459952 -2.5549705 1.4850742 -0.30977643 -1.3961803 -1.4082987 -1.803265 -1.6100001 3.455068 -1.3214914 2.7142165 0.6859708 -0.005647585 1.9868896 0.49436533 -0.52151805 -2.4232225 -0.7813536 2.8318548 -2.6550279 1.9405154 1.2610916 0.33648235 0.73209286 2.5444193 0.7798396 -2.759618 0.84685934 2.0661094 1.063049 -0.7766974 -1.3098311 0.45108294 2.579584 -0.12246023 -0.6384742 -0.8907299 1.0699389 4.650064 -2.3114285 -0.6235472 1.4937052 -2.795523 0.5272259 3.9701061 -2.3219998 -5.3068132 0.5290436 -1.207255 0.16344312 1.2657832 0.27797586 -0.018430706 -3.5787184 0.09312283 -1.0739558 -2.3523762 -1.0904373 2.380887 -1.1081142 4.0896487 2.418665 -0.70664936 -1.3815751 -0.48594472 -1.0237002 3.2354126 -0.23444033 1.7810588 -1.5823283 2.2670994 0.39431655 -1.5176002 -0.27134156 3.329201 -0.17026217 -1.5508158 -1.4764168 1.8757818 0.79395634 -3.1047068 0.785268 -0.46861848 0.33182597 3.1736977 -0.93745977 -0.7573526 -1.3298048 -2.77552 -0.9882498 -3.5732985e-05 -0.8695843 -0.29090908 -0.7409259 0.0481859 -4.0391364 0.4429765 0.8679897 0.5643905 0.55971724 0.6788392 -1.8927286 3.4056382 1.3771999 -0.91792005 3.9366546 0.5385106 2.0530396 1.3303816 0.538512 -0.72922176 2.5584264 -0.3645776 -2.2695749 0.82256675 -4.422471 -2.9319036 -0.84540194 -3.3364763 -0.20577282 2.8819268 -1.6185194 0.4709046 -1.9943206 1.6369143 5.0931964 0.37416643 -0.7805756 -1.3579993 0.14205344 -0.8672253 -0.075515516 1.2766151 -0.6232388 0.30755842 -2.1812294 -1.2441562 0.84886354 -1.2261412 -1.9029403 1.5003319 -0.20081154 -1.4931005 1.5269542 0.0031664073 2.6803296 1.6316277 -0.6545679 -1.0648136 0.9049457 1.1486453 -1.8195086 0.18798006 -3.146313 -0.32143366 -0.4651758 -2.3793697 1.8649683 -2.1760507 -0.657919 -0.82917774 0.71064854 -0.8266535 2.6015396 0.78794944 0.07020667 0.97461975 2.1599646 3.3332403 -2.7729566 2.2204926 2.1239347 0.19719183 -0.2800825 -2.1399646 -3.3693635 -1.4167147 3.0282595 0.9484913 -1.5790485 2.2219896 0.160339 1.2070792 -1.0180044 0.74843407 0.43256265 2.2181697 -1.6092207 0.2909791 -2.3856664 0.48593712 1.0158545 -1.3155437 1.1643867	O-toluidine is an aminotoluene in which the amino substituent is ortho to the methyl group. It has a role as a carcinogenic agent.
91862119	-3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.8204045 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.4701476 2.0028827 -7.3593216 3.0551581 -2.3432438 4.103201 11.104005 21.169403 0.19313955 -6.791571 12.531484 3.3900175 0.27957863 -14.058363 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604295 12.765241 1.8578577 18.888317 0.13692938 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356168 1.573558 6.6827936 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320815 5.235711 0.20912445 -8.515176 -20.865133 13.982512 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194481 -0.50835365 -0.63993895 4.3442273 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.5699625 11.990113 -0.7918539 -17.53771 -0.68950176 11.661287 5.105915 -1.4943488 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235924 -0.11029625 5.8907065 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.364278 19.973494 17.067009 -10.59051 0.04394277 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.114836 -12.43861 5.012711 0.21614577 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551533 -11.084051 -1.0843719 7.4346123 -3.4042692 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.97272027 16.554815 16.061743 -3.8279226 -2.1670516 -13.540986 2.791122 -12.452092 0.3119548 1.3533102 -4.8303947 4.324677 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937426 1.5452788 2.6700692 2.8579865 1.4173591 -1.9017885 6.8841615 16.625664 6.6409173 -1.3276874 -2.8442116 0.7935835 -0.20725212 10.266161 2.808643 -2.8236964 -9.599147 -4.775314 -6.601723 10.438602 -3.0960484 0.46708816 6.4870367 -8.092991 -2.9375012 -1.3452017 -0.98474777 12.499078 -5.117874 -12.32497 -11.976738 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.570318 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682803 3.3170168 1.9003752 -8.680938 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.244109 9.2020035 6.9119062 12.634853 -2.5598238 1.4023803 1.0362085 1.3544114 1.3557963 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277057 -3.5611424 2.8585973 0.028369233 12.695849 -11.488305 -7.4234776 -4.991064 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a trisaccharide consisting of two beta-D-galactopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc and a beta-(1->3)-galactobiose.
135398608	-0.5163744 12.061532 -2.8819096 1.0286244 -1.076968 -7.6802745 -4.462259 3.7156668 1.3608835 1.2612078 5.6006603 -7.4895988 -0.19587293 9.370204 -0.37500668 -0.13403417 -0.11897889 1.8489507 -14.718878 5.747755 -7.330276 -6.0319505 -6.164976 -3.2350216 -7.037797 1.9056623 -0.96659636 3.4656193 -1.3487895 -4.4075046 0.9484683 -1.0713422 2.5458913 7.3520036 7.495793 5.5457516 -0.2725947 2.6240015 -1.6200112 -2.7676525 -1.0674382 0.41960442 -4.855055 -4.9455824 -5.5413117 0.4594586 2.9553587 1.6241355 -0.59688187 1.7012899 6.6194277 -1.1921029 2.2285638 4.5018883 3.2207086 -2.6801457 2.5526886 -1.5942796 -5.7109904 -3.8059864 0.15224868 -1.9282539 4.2681556 6.4473896 -2.822258 -0.95469296 2.4612336 5.078185 -0.4531221 0.99910337 1.6101936 4.1022415 -7.998565 -2.4632864 -0.40510452 0.66548336 -4.7585144 6.35394 5.8963165 6.0861635 -0.77153313 -6.490861 2.3546393 4.2782764 -1.4042549 -1.585232 6.62525 3.0720963 7.198913 -4.760893 -3.1707227 -3.5702405 1.8076557 -0.8841578 -2.9135196 6.7692933 3.2071912 -2.3845706 -0.36357856 0.7182697 3.2794895 -1.3089801 -8.307905 -3.8295662 4.656863 -4.196895 2.54445 2.9878736 -0.029501602 4.6513977 -4.189551 -5.470628 -4.770169 -2.5041018 9.2597685 -1.7949939 -0.59109217 -1.056793 4.8637047 5.146489 5.0775843 -0.23981842 -14.768579 -1.5093216 5.7440295 -3.5672092 10.893725 5.5143256 -1.3283577 6.9269323 5.3952646 1.4992342 -9.12852 3.407622 14.034858 -1.4125686 4.3029723 -0.40307474 10.200323 7.0277915 0.39069137 -4.640858 0.23250502 7.8399806 8.82671 -3.5032873 -2.5756054 8.856818 -6.4118357 1.3154396 5.350938 2.759293 -17.159412 -0.79162794 -1.5242558 -0.16278407 12.034883 5.5127234 4.7430243 -7.1542535 -1.9836665 0.5694609 -10.246185 -2.764079 4.6060157 -5.9581585 10.455656 2.496625 -1.4647843 -0.6353988 -0.794783 0.72595686 5.948049 -6.756225 0.68937624 -0.689132 8.178566 4.1642118 3.3898964 1.6404194 -1.846073 -2.9495504 -2.9667091 -1.6003603 7.9093933 -3.8147385 0.75124174 2.0568054 4.9918313 -2.2421634 7.8194504 6.405286 0.57253754 -4.350848 -3.6499293 4.213009 2.6340792 -1.9815137 -3.0002806 -2.9164276 0.277187 -4.4054613 6.509891 4.6536183 4.2409024 4.2833495 0.30865905 -3.79036 5.3335414 3.2935057 4.6717243 5.5607867 3.0396392 5.1882296 4.724182 3.8967397 1.340375 4.846011 1.444603 -1.3954126 -0.2418695 -11.876443 -2.182071 1.7057176 -9.195725 -5.635227 0.7207012 -4.716593 -0.6428358 -2.6607482 -1.8637744 4.8394322 -1.2069521 -0.6245157 1.5510724 -2.401355 5.239194 -0.27306914 2.3301659 -2.1034966 3.0260189 -6.098414 -2.9322298 -1.9912698 4.99539 -2.2713516 -0.062332734 -0.8174551 2.1568003 2.1142683 7.2982583 2.1047082 1.7881684 5.111891 -1.3293326 2.0006218 2.5432 -8.665955 -0.37197408 -0.7405594 -0.8277906 -4.353917 -4.4669495 3.0779138 -2.909918 0.23120496 3.0286372 -0.68336576 3.6412961 -1.2418123 1.9669902 4.0511017 -0.9616503 -2.2853374 8.25855 3.3779144 3.2067463 -4.5632343 0.4193478 -1.6556894 0.4172318 -4.3631325 -2.2452607 2.9389415 7.1296744 -5.780863 -2.1306117 1.0826162 4.064023 -3.572106 1.3806996 -4.484417 8.301661 -6.148581 -0.64097786 -5.2096024 -2.6894245 1.003861 1.7603097 2.935746	7,8-dihydroneopterin 3'-phosphate is a dihydropterin, a member of neopterins and a pterin phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a 7,8-dihydroneopterin. It is a conjugate acid of a 7,8-dihydroneopterin 3'-phosphate(2-).
5281669	-3.1294541 7.2684226 0.71037096 -4.1585736 0.052090667 -18.632774 -5.302267 5.1001287 5.0837092 2.6751878 7.561797 -12.2146225 -2.865235 13.714089 9.290189 -2.2624004 8.507681 -2.1620653 -24.054691 10.424002 -7.052165 -12.698538 -3.2350268 -10.223915 -1.7457852 0.79505616 -0.42797315 10.906536 -4.0340185 -6.792704 -0.94823194 -1.9374524 6.6006765 8.638945 7.821279 5.346191 -1.47963 8.680171 3.7401743 0.20780161 -8.015291 4.0596185 -2.6471624 -7.500826 -0.19958699 -1.1170545 8.476988 -1.0488635 1.2998946 17.251945 11.201798 -0.42168394 6.602606 6.055912 5.5879264 2.3164222 -8.3242 -1.5946957 -4.733695 -1.6429777 -1.5422744 -7.3288965 -2.540274 4.1689234 -3.7636516 -0.004122108 3.3749397 4.474125 -0.30032054 2.2692182 6.204934 1.0412443 -5.670228 4.0818763 -3.4003487 -7.6819124 -16.039032 16.39919 7.5495 9.452829 -2.522639 -9.416124 -1.8844354 2.159167 4.2483153 -2.284441 2.005344 0.83415514 13.63379 -7.3607144 -1.9471182 -7.7933574 -0.24001412 2.241974 2.3120358 -1.7046357 6.360046 0.09502664 -4.762122 -1.1510799 3.2024565 -8.153841 -13.976677 -2.7402043 7.201814 2.7265375 -1.1895123 -4.851627 3.1129298 1.7866397 -7.638093 0.5679162 -2.2251763 -1.2536087 13.427575 -7.3969116 -0.7741271 0.687021 7.7540407 11.286173 9.504495 0.64424723 -10.890018 -6.4978952 10.393093 -16.080032 12.552969 11.064594 -10.275012 5.4829173 3.5692508 2.7227156 -12.754469 6.5616574 21.700096 9.631114 -0.3143505 -4.8630266 12.248259 14.181953 -6.847956 -3.1505344 -0.9632805 8.222606 22.071682 -11.848685 -5.067964 7.254057 -11.308886 1.8067323 14.362359 -2.2759764 -19.549612 3.4759426 -5.676102 6.846548 15.071261 6.4558654 9.222999 -10.736056 -12.41367 1.7365984 -5.2932205 -5.188068 12.90362 -5.985421 25.18047 8.9526415 -7.738536 -3.6693301 3.698468 7.7985115 10.866117 -3.1235874 0.9907633 0.19059199 12.229488 6.4986134 -6.1834793 3.0887618 1.6073568 -2.842836 -16.207603 -2.8908336 5.4044147 -2.825333 -6.371481 0.7860623 0.17818888 1.6894203 10.473525 2.662734 2.786499 3.4094172 -8.115515 1.6897806 6.511072 0.26775077 -1.5442452 -2.1817079 -1.5375268 -9.743576 3.7586904 9.162667 -0.6315067 -1.3707917 -1.8057822 -1.6115957 4.919951 6.6787634 -1.5377556 5.6531477 -2.2289574 -2.4493842 3.96841 5.037752 -4.0998936 3.62945 2.9745584 -6.4316106 0.5185282 -7.5132737 -8.31314 2.3543773 -9.934862 -4.6770062 3.5192745 -0.70063007 3.1962738 -4.878894 5.614272 11.360772 3.285417 -3.5711102 -6.408512 0.2514252 5.484035 0.9858229 -7.385492 -5.650175 -0.07888861 -7.838774 -7.4854565 -0.10356484 5.839871 -3.1921818 5.032578 -3.492147 -5.210706 0.7079631 5.0707464 8.416376 0.2913194 2.233794 -1.5173299 3.2919106 4.533891 -12.756878 -1.3289164 -6.936221 -2.18432 -9.543793 -4.1866474 3.98096 -8.003475 -1.3550764 1.7445283 1.5181822 4.4413514 4.245127 4.169555 -2.3973339 1.8816383 13.893946 16.460644 5.061377 2.7696705 1.1585158 4.4877315 0.6655711 -9.516645 -8.74353 -3.610916 5.6501203 10.041215 -8.063228 2.05056 -3.6595526 13.873222 3.5060098 4.340578 -2.1105769 15.284863 -2.8866794 5.2498446 -10.318511 2.6064663 -5.3135147 6.905609 7.1723027	Luteolin 7-O-(6-O-malonyl-beta-D-glucoside) is a glycosyloxyflavone that is luteolin substituted by a 6-O-malonyl-beta-D-glucopyranosyl moiety at position 7 via glycosidic linkage. It is a beta-D-glucoside, a glycosyloxyflavone, a malonate ester and a trihydroxyflavone. It derives from a luteolin.
122198236	1.7281379 12.486354 -2.0002685 -10.383779 -0.65672433 -13.577109 -4.4673166 6.530979 -9.103966 7.1317 8.210818 -11.760051 1.9757689 0.278158 -1.0925345 -6.531905 5.3334026 2.8583164 -17.850622 9.609587 -9.916368 -11.878568 -6.083109 -16.100296 -7.0019007 10.113684 7.655189 13.939129 -7.3916035 -12.530577 -1.7941173 -7.5227118 0.48392916 14.726017 13.2006855 10.688433 -2.6120317 13.652425 -2.3908417 12.198537 -3.9749403 -5.142183 1.8626146 0.8153639 -17.7084 0.3082292 0.016538508 3.2555022 -4.748202 10.465654 11.547869 4.887791 7.5354724 9.097756 6.9567585 -3.0659726 3.7846587 1.3281834 0.4214906 -6.9517264 -0.43408605 -13.078724 5.632989 15.91922 -3.637833 1.8873309 5.507354 3.812646 2.5474775 -4.775892 4.813857 6.7120643 -10.324947 1.7614384 -3.000496 -0.7355179 -8.640365 6.9169407 2.7340765 6.3153334 -12.33376 -6.080439 0.68588626 12.403983 6.0738416 -6.52712 -2.0966578 3.8734846 13.282159 -7.6190286 0.95244014 5.067062 5.01357 4.707282 -2.8963773 2.1808612 -1.2248167 -2.5851104 -2.6042008 2.081473 5.9481425 1.8833902 -9.887187 -5.937683 -2.1034362 2.6783264 -6.131015 1.6432203 -0.39222732 12.516328 -10.676635 -3.6653273 -12.950898 -2.460356 0.83506906 -3.872684 -2.1545498 9.224614 6.6892366 13.038252 10.738819 2.6965985 -6.233648 -1.8955365 9.436094 -18.342651 17.300423 16.577763 -7.361479 8.616134 17.200565 -1.9116557 -8.672397 7.50597 14.230488 -4.3847747 1.4230688 2.8531919 22.337662 4.113142 -2.1069515 -1.2404929 3.7532887 13.321514 15.875821 -18.818802 -6.554367 13.009203 -11.682915 1.4476527 3.294498 -3.0983608 -13.567116 4.6952076 -3.555003 0.5167282 10.555478 11.374214 17.072176 -7.409323 -20.456263 5.424977 -5.5364337 -10.418716 5.4215055 -8.361764 16.750048 11.311169 -9.264028 4.1054897 -3.2718258 10.461049 3.135775 2.1913342 -1.9501916 -1.9963037 20.466515 12.314011 -13.670689 -13.10459 6.9777856 -1.3419225 -13.569087 4.345415 12.433483 6.7229156 -6.5580425 -2.5043557 8.485777 10.928427 10.49536 15.252196 3.0695622 -6.668249 -2.5238302 6.57111 8.211524 6.7952366 7.0547814 -1.2819029 -6.404877 -3.951285 4.286045 6.95462 1.5939025 -5.1595573 4.667099 -1.6813116 6.386376 2.077974 1.6420236 3.4700778 6.302017 -10.093193 7.549833 1.4429255 -9.380021 -6.9933558 7.2375746 -3.3027577 -1.501833 9.140081 -8.235687 9.42213 -21.404926 1.9465263 -9.462042 4.718045 -11.433869 7.675828 3.3951175 2.6901293 -7.546736 -7.280486 3.4281452 1.775177 12.540332 -1.7954627 -7.76222 -5.4596295 0.8034619 -2.640632 -1.0427502 -3.8045607 4.685673 -3.025047 -0.94955146 -3.5636704 -8.617676 6.344507 16.447672 3.9814804 -4.007805 6.2433124 -0.5216396 -3.943747 17.844532 -8.022374 -6.2506576 -4.265496 3.9668746 -11.71593 -5.6791997 -3.9877908 2.4636066 1.9512314 11.412015 -1.4406464 13.779846 -6.257325 -6.589481 -0.44002205 4.802966 7.51184 8.30123 7.8235483 -3.7164185 -2.1290295 1.462071 -7.6085916 -13.684291 3.1569335 0.017138615 2.8035395 12.363356 1.4367601 -1.4962125 -0.28030664 12.915645 3.7788143 14.442367 -3.392053 12.410856 -4.0916195 -0.092151076 -11.994007 6.2690635 -0.2802016 9.066247 6.225202	(S)-PGA2-S-glutathione conjugate is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin A2 (where the newly formed stereocentre at position 11 has S-configuration). It is a glutathione conjugate, an organic sulfide and a prostanoid. It derives from a prostaglandin A2. It is a conjugate acid of a (S)-PGA2-S-glutathione conjugate(2-).
53262300	-5.9605937 17.738451 9.902815 -0.94619286 1.6415846 -47.829605 5.3660035 -1.722317 29.455822 9.901095 -2.147421 -12.240106 -24.47647 18.742195 13.117419 -6.556505 13.38026 -20.438257 -58.427834 27.344238 -13.9496565 -35.080933 -26.221376 -11.231934 -22.395285 5.9363036 4.743023 14.457435 4.2841234 -13.271667 5.74155 -3.797739 7.021299 20.78646 42.062054 -1.3917203 -12.530428 24.187426 4.776691 -0.43647 -27.453371 8.604623 -5.4591737 2.510294 -6.5239487 0.22131479 -2.7254503 16.875872 -1.9028932 50.54521 16.444328 -7.6501913 24.05361 1.9999583 36.438633 1.1931401 -10.210846 23.044146 -9.536121 -4.60055 9.617683 -17.735115 1.2727662 13.492346 -13.913398 -1.349629 9.555366 10.716038 -2.5094254 -19.225842 1.1810917 10.98913 -22.929104 11.314628 1.0223856 -16.286245 -40.12084 27.788101 -2.5952702 5.8136387 -21.228434 -16.618055 -12.255401 6.6187077 12.683955 -4.4897676 22.060644 5.9005213 18.043552 -8.758444 -2.6184022 -1.4127072 -1.6738852 6.32328 -3.7387059 -12.819439 19.560495 8.057259 1.1415305 -9.059534 22.935398 -2.437288 -32.477753 -0.6476258 23.187933 11.15492 -1.7647264 4.096053 3.9190226 10.349961 -17.265701 15.894995 11.241183 -5.516341 35.16685 -23.155478 -10.647326 11.737329 24.996004 18.914986 23.036024 8.476731 -28.040266 -8.667553 14.698587 -47.36367 37.98542 18.253944 -30.570179 18.497221 -0.8861824 8.824425 -28.285034 38.76883 51.234173 11.719763 13.207199 -8.510905 34.848595 32.816032 -20.96174 0.041033186 9.625734 9.361295 52.22416 -15.909521 -19.172125 38.002956 -30.69256 5.815257 22.090523 10.277693 -22.34467 8.846695 -0.95169246 14.58657 44.08112 23.564241 46.23309 -10.585824 -42.866936 3.1725318 -19.856867 -0.63693094 13.913319 -5.714112 67.719955 17.644062 -25.172802 -0.9177058 19.19981 27.07143 18.884398 -6.0562935 -7.8961115 2.2488434 28.706831 28.547188 -6.754565 -3.7398427 -26.873896 5.7868013 -23.50309 -0.17079577 2.1796079 -10.010859 8.284472 -20.014427 8.245948 -2.8862672 14.9243145 12.922609 5.434335 16.973316 2.2677443 17.73096 3.719444 1.9534401 4.8824725 5.620252 3.7297873 -2.8677516 13.445667 32.320656 13.498683 -2.1486664 -7.166435 1.8604094 -1.1322802 19.861523 5.0350494 -6.2928143 -19.351784 -10.122228 -13.292523 19.567284 -4.16392 1.3255502 11.005726 -15.719364 -6.188368 -4.2749968 0.13963448 22.700161 -9.340643 -24.15217 -23.356298 6.590382 12.390338 10.61101 0.9161341 6.272707 7.9283204 4.6541257 -6.601685 2.724467 26.944828 -2.0006545 -33.24138 -14.810172 -8.996693 -4.2046747 -1.9278443 -4.7870555 20.664124 6.777028 3.8213656 -17.201702 -5.7551856 -5.8723917 7.9788046 7.7116547 -16.459145 14.086953 17.02005 20.709175 -0.34104303 -35.572742 -16.044863 10.106281 -18.655169 -14.74046 6.512386 -2.4664235 4.8726015 -10.103358 17.188652 12.420909 23.391893 -4.0548825 2.7484312 1.0691594 1.9629775 1.5032694 36.992207 33.98794 -3.275771 -16.419493 17.090387 15.320569 2.071027 -8.255124 4.703916 0.7366468 23.529844 -21.30297 -14.929846 -10.813809 29.525774 8.657136 9.621713 -13.504596 41.316383 -3.4674997 10.574886 -34.463886 -5.5448875 -9.804895 19.351782 8.637522	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a linear amino hexasaccharide made up from one glucosamine, one glucose, one fucose and three galactose residues, linked as shown. It is an amino hexasaccharide and a glucosamine oligosaccharide.
25320834	3.830686 5.3507566 1.2886629 -4.2986355 -1.3709229 -6.1228533 -3.4235365 3.8440871 -2.4651735 6.0920978 4.714162 -5.468681 -1.217421 0.8078957 -0.7675847 -1.7028228 3.7328775 1.9620364 -10.074232 2.334091 -4.7912464 -8.120324 -3.345025 -8.694903 -3.697133 7.827174 3.5722055 10.47709 -2.0059578 -6.1343193 -1.2338105 -6.4352765 0.115367755 6.3412046 9.457367 3.2280471 -2.2844832 9.894702 -2.561877 5.490358 -4.105249 -4.8554673 2.792557 -0.7689491 -8.074778 1.2357193 -0.670661 2.6503847 -1.9708315 6.4738216 6.0495396 0.18404163 7.4367332 4.1247954 5.1464744 -2.8073347 0.71475315 0.68207735 -0.81948364 -1.8308103 2.3266852 -7.6532197 0.41572362 9.541319 0.8412374 -2.8088648 1.6363891 1.2502874 4.1233735 -6.994047 1.1310612 2.9771166 -6.64897 1.6439257 0.017019778 -1.2367095 -5.1809473 6.6664133 2.2956698 1.6582234 -4.5893826 -5.1965094 0.6993189 5.674381 2.515285 -1.8200228 2.01238 1.8687859 7.5272474 -5.916663 1.6410103 5.1939945 5.026456 -0.73737687 -2.4781487 0.41730434 1.8798676 -0.050011553 1.2027328 -0.74072164 3.7818365 0.2279488 -6.8524694 -2.866761 -2.131046 4.344797 -1.6373996 -2.2082515 2.71441 7.579644 -5.061913 1.1576995 -5.8336763 -1.5662467 3.287581 -1.900328 -0.80471754 4.764286 5.7111526 6.932133 9.796929 0.57078713 -3.4687483 -1.6947231 4.6206326 -14.397074 8.320889 9.132684 -4.4652963 7.6395173 8.006874 -3.5356135 -7.3524237 4.496871 9.818057 -0.25153086 4.774291 1.30252 12.73531 6.014621 -3.6736708 0.45914716 0.43121207 6.100133 9.196513 -10.869134 -4.4598985 9.583843 -7.3305326 2.639155 2.2141423 1.8152379 -10.126627 -0.40939057 -2.492703 2.365995 8.455857 8.16123 13.75111 -4.6492605 -15.538782 2.5370052 -4.1702666 -5.6387897 3.867211 -2.5130124 7.4220777 8.344781 -7.6895437 4.7288585 2.781886 6.804234 1.1401721 2.2113943 -1.2452512 0.32290697 10.52009 7.272672 -5.52535 -5.3171496 2.0495572 1.6118789 -7.0879135 1.5310451 6.3821692 1.2027613 -2.017921 -1.5290108 2.4105577 6.5048757 4.404292 11.107718 0.13343407 -0.90391135 -1.7595534 5.103016 3.9707835 6.1162415 3.8021727 2.0519948 -2.9460795 -0.7593468 4.752576 5.275875 3.1163232 -3.5967355 0.77098846 -1.1352074 0.9478883 2.1763349 -0.85008264 0.8375819 1.940625 -8.096378 2.4407964 -0.9073193 -3.6223972 -6.0411263 4.3610096 -4.14687 -0.8685254 4.6777062 -5.345969 6.1223955 -12.652269 -0.39401022 -5.441229 1.4508216 -4.171925 2.2917457 4.096997 0.052492738 -2.9562442 -3.6995933 0.83035964 1.2190557 11.357529 -1.3423102 -4.7722716 -3.6622672 -1.2206086 -1.6777941 -0.9575562 -0.17605862 3.1974583 0.7044638 -0.14757244 1.130017 -2.8607738 3.7606921 8.307275 1.4987653 -4.3438635 2.8571813 3.473061 -0.4608144 8.592106 -6.2437654 -7.0584283 -3.95022 1.1699834 -6.655234 -1.1557802 -1.5405942 2.382313 1.3397136 3.022377 -5.212622 7.4367857 -3.3046691 -5.2092543 0.2982763 3.8350313 2.2130048 3.2607238 9.019942 -0.9588537 -3.983445 2.2854342 -3.2450984 -4.4566846 1.2128158 -0.8144284 -2.530962 6.376359 -0.75197476 -1.0931839 -3.8677614 7.7198834 3.5894878 5.87294 -0.45909405 9.51317 -0.9421243 2.0595248 -8.731271 4.1869197 -0.48749125 4.8276215 5.6084204	13,14-dihydro-15-keto-PGF2alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-keto-PGF2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-15-keto-PGF2alpha.
52950917	-1.5182123 4.6204677 -3.2959807 -8.72795 -4.2501397 -11.264546 -6.256378 4.6010413 -2.7835793 6.779271 9.84387 -11.718134 5.048487 11.52952 8.252689 -4.4537897 8.930206 0.8121926 -18.413054 -0.45764259 -2.2859793 -14.296514 -3.9991946 -9.687706 -1.4161187 -1.0516667 1.7229139 17.640524 -4.6801276 -7.0176816 -1.4574019 -4.9363546 4.377171 5.256101 5.6792927 5.8497815 -0.9261311 6.4464264 -0.4974965 -2.0656805 0.83681434 -1.1670291 3.6973925 -11.74406 -2.5310812 -1.8939911 4.9934287 -1.3873606 0.29124224 9.372857 9.888989 -3.0355954 8.49533 9.294388 1.3821294 4.509989 -10.018343 -2.4710832 -1.2690285 -4.716504 1.7552038 -7.3811 -2.4357011 10.697739 -3.0045564 0.02046585 5.950843 0.43988335 2.0807655 4.800968 5.5883207 1.980912 -7.0963044 2.371066 -3.1205783 -4.35173 -10.322686 12.378685 10.666902 5.703349 -2.2672365 -3.5975275 -1.2428806 4.6631365 2.598788 -4.0759053 2.624784 -4.783889 15.075537 -3.6954508 -0.08695811 -2.8448815 2.1938922 0.06771824 0.78761256 3.4594913 4.1182876 1.930081 -6.350442 -0.40902668 3.3218033 -8.934614 -14.0642605 -5.5891576 3.9760647 5.0082974 -3.06427 -4.5100102 4.5327334 2.8862798 -6.6793604 -1.3814635 -7.0564947 -0.73892504 6.7247605 -5.8287044 -1.0174848 -1.5707786 6.411449 15.517497 7.887926 1.4869443 -2.034294 0.48413154 9.142526 -15.76049 9.208759 11.513248 -4.792764 6.164875 5.5072694 -0.81296605 -15.085657 2.5571272 17.583622 5.7053175 -2.765397 -0.8565623 16.41073 10.877986 -7.7189813 -1.9712275 -2.645075 9.188159 12.574873 -21.699736 -4.4115415 0.7290679 -14.632538 1.0407434 2.8568664 -2.8647015 -23.724836 8.182708 1.1566412 0.8443059 9.414127 8.592918 6.9554367 -9.797478 -8.742119 3.8142085 -0.9749527 -11.089902 6.6255827 -2.1861022 13.631441 9.055864 -7.9164243 -5.3334084 -0.5086282 10.849399 5.2869735 -1.785868 -3.2173748 -4.2089705 11.933629 6.676447 -7.5463395 0.036945824 3.285646 -2.044739 -15.999634 -4.5048065 10.169924 0.39068538 -13.203665 5.4757752 1.6752901 5.201942 7.1527886 7.8717265 1.6939136 -2.3757818 -4.61837 -0.6323781 12.539242 -1.7609504 0.59086466 1.518132 0.85795826 -8.373077 5.238947 7.211291 -1.0662831 -3.6125863 2.6463776 -5.9179764 7.7539353 2.929182 -2.6968493 8.586005 -0.43204406 -9.906844 6.8101735 -1.0728136 -0.8692659 2.481716 4.9945884 -2.6342938 3.3774517 -1.6810249 -8.650389 1.6579752 -14.507419 0.68015504 2.0395555 -0.21942565 1.0987893 0.12404506 5.936302 9.593058 3.1456118 -6.753199 0.40669447 0.23907655 -0.17057714 -1.327776 -4.826164 -11.026303 -0.35664204 -2.304141 -6.809181 -1.7605422 0.5507634 -1.870014 0.52763844 -0.8543378 -6.2356 3.5395503 5.2573195 7.8778687 0.97974086 4.088686 -2.5013907 -2.046088 6.783731 -7.4435215 -0.4579664 -6.75861 -1.6181502 -12.793599 -7.0904417 2.5214503 -7.3183746 3.941073 4.0626845 2.5649118 4.214666 -0.10415485 0.706508 -5.760409 0.18322414 15.011185 9.88141 1.2811911 2.993965 9.741341 2.4800417 -2.5358288 -18.540472 -1.0492554 -8.802012 7.2727304 9.501763 -6.8567214 -2.341469 -0.36433983 15.448954 6.8377604 7.18089 3.1777408 13.1121 0.4921199 -0.52457386 -11.531079 6.8317595 -1.3962336 6.878966 7.345747	Nigrasin G is an extended flavonoid that is 5a,10a-dihydro-11H-[1]benzofuro[3,2-b]chromen-11-one substituted by hydroxy groups at positions 1, 3, 8 and 10a and a 3-hydroxy-2,6,10-trimethyldodeca-1,6,10-trien-12-yl group at position 5a. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heterotetracyclic compound and a polyphenol.
56928095	3.348727 1.1349013 -2.2215326 -2.5215251 -4.305371 -0.5695214 -3.0122936 0.6624862 1.4771948 5.584733 3.3281224 -3.0266957 -0.4183845 6.8952665 1.9355621 -0.2675247 7.9158125 -1.915934 -4.7373 2.2819867 -1.822036 -6.635811 -5.9291677 -0.1675684 -4.0753255 0.72573364 0.4326082 9.269418 -0.8108199 -4.717163 0.6087281 0.7389058 -1.4052683 3.6749597 5.8764467 0.049762547 -0.7829653 3.501314 -3.3254557 -0.25561622 -2.5833817 3.1998746 8.935896 -2.138804 -1.0575252 -1.3937175 1.121529 -1.2914798 -1.5053167 2.7989492 4.6460395 -5.065123 3.0885336 1.3613175 1.0819843 4.6500826 -0.5257637 3.5217922 -0.9234098 -0.40812865 5.013112 -2.562779 -2.2190387 7.180522 -3.0885284 -1.4024105 1.3706901 1.2357804 0.92351663 -0.5205988 -1.6508074 1.5946351 -4.971134 -1.4338328 2.211502 -2.786334 -0.287975 4.1787944 4.578827 3.065058 -2.1873624 -0.9518121 -0.072077975 5.608647 1.6813569 -3.840921 2.4199874 -4.218489 7.3270316 -2.4883485 1.3794585 0.04085539 -1.7098484 1.6469434 -1.769097 3.8890245 0.55069613 0.65932953 -3.437332 -1.8431766 1.2933552 -6.927283 -4.586234 -0.20111674 2.7163608 3.401276 -4.214189 -6.109585 -2.0134587 5.628612 -4.7414703 2.8429005 0.54998577 -0.6921502 4.174477 -3.6032119 0.7467082 -0.48949793 3.3865623 5.673891 0.9286225 1.5562344 -0.5140761 -0.5626298 4.9686403 -7.727481 5.9471188 1.1854506 -1.2655743 6.415656 2.8232486 0.1299036 -8.025083 2.2151842 6.229077 2.4090517 2.6403403 2.1443555 7.0381007 6.2844996 -3.8632953 -0.34790763 -1.0579202 2.8238049 0.83533144 -6.4082384 -4.481347 3.3321273 -3.9517431 -0.17581473 -4.4608765 -1.9047657 -4.9904647 1.4896228 4.1017704 -2.6967268 2.3080962 3.5752497 3.3981836 -2.4501407 -3.4070106 0.6784861 -3.5884829 -2.226719 -6.1545196 -0.43215984 3.5977457 2.396449 -4.7254343 -2.375147 1.003459 3.1769433 1.0279647 0.6817051 -1.4288862 -2.7090895 -0.6828952 5.493431 -0.8966498 1.2855566 -1.0159588 3.719909 -3.529937 -0.4090334 2.5538282 -0.19203207 -5.417055 2.6446857 0.18952757 1.0621612 4.9631844 3.1007879 2.384761 -3.6126523 1.8177177 -0.25975865 4.3091807 -0.83493865 1.6432269 2.428463 1.3898103 0.036927603 3.171772 5.310241 0.71926767 2.2639263 3.148748 -0.66059154 1.8962936 4.5286093 -0.43010223 1.1426319 -3.037356 -3.511762 3.3454509 0.49904984 0.07364775 -1.5817295 -0.6936443 1.53895 3.5236192 -1.8393317 -3.3435185 -0.13582158 -1.1593717 -3.623159 0.39914188 0.8293295 1.1889111 2.8338757 -0.003399253 1.32854 2.901142 -3.960665 2.4118366 3.137357 0.6888623 -0.3718328 -0.66429734 -6.3463507 -1.3539909 0.49331737 -3.0513783 1.7938911 -4.921205 -2.1198905 1.0901124 4.3327093 -2.694452 -3.1586785 0.9011977 1.2383524 0.37402633 0.41663802 -0.6005373 4.2638597 3.5362236 -2.7402663 2.3201365 -1.3545649 -4.6945004 0.25603124 -4.3719926 -0.71856 -4.7867365 -1.8877668 1.0409839 0.008585662 2.4191964 -1.8284763 -0.07838346 -1.3844606 -1.376316 7.349728 3.3454633 -4.049382 -1.1603128 2.1313868 -1.9230419 -3.5215144 -8.41648 -1.5698509 -2.4035614 0.18169613 -0.24407874 -5.2604394 -5.922526 0.3593376 5.2609806 2.4886336 3.4559183 -0.82057285 8.125872 1.5397342 -2.8515887 -8.519567 2.1407723 -0.49988583 1.2097363 4.0248556	Spirolaurenone is a spirocyclic sesquiterpenoid that is isolated from the red alga Laurencia glandulifera. It has a role as an algal metabolite. It is a sesquiterpenoid, a methyl ketone, a spiro compound, an organobromine compound and an olefinic compound.
51358113	-4.6026077 9.581984 -5.6060014 -2.4674506 4.784709 -10.018945 -16.700571 5.272557 -4.9418592 6.2973094 9.871189 -10.823542 -0.7858878 16.848019 3.355419 -1.0996231 6.8270545 0.33736303 -16.559092 7.1940413 -12.400985 1.1836932 1.3266205 -8.752294 -1.4534198 -1.8239696 -2.2812595 9.965621 -2.393783 -5.590833 -3.1062744 2.086331 6.776313 6.7825994 -1.8859471 5.2562504 8.995139 1.7695869 0.5330164 -2.6736317 -4.2787085 4.135286 2.0176022 -5.111103 -6.620575 -4.742773 14.045573 -7.008088 1.0447521 0.8416266 9.327014 3.0162847 5.9575205 2.2651997 -5.6419334 -0.18022853 -4.2572427 -11.435175 -9.033786 -3.907749 0.5718945 1.142904 -0.7703916 -0.16055648 -1.8492868 2.6717658 -0.6355721 1.8855392 -0.032485038 5.776149 -1.1081076 4.1533747 -0.9774712 0.80083674 -4.786956 -1.4650644 -4.632983 9.218508 13.328584 8.168023 8.456325 -5.5632744 3.6740754 0.03767045 -1.7876483 -1.1082973 3.93022 -0.89852524 13.127476 -5.4094925 -7.807728 -16.195728 0.70412475 -0.42725265 1.0854647 2.2190816 2.4320757 -1.2201607 -10.241467 3.1757195 -4.443725 -4.555988 -3.8766446 -1.8115896 4.41231 2.392992 2.8221354 -3.2303302 1.9305059 5.8898506 -7.1397934 -5.2256627 -4.7431564 -6.389327 9.492971 -6.253457 2.4605799 2.2144485 4.219003 7.7994924 5.538039 -6.9154305 -12.402844 -3.0157611 10.843923 -7.7547855 11.780336 10.801144 1.9282058 4.5616684 8.170681 0.07992758 -14.098409 4.6699452 13.038919 7.451242 -2.9879181 -8.785641 1.1284978 9.037738 -1.1679395 0.15830117 3.730302 10.059382 16.531525 -11.245573 -4.7548614 6.409347 -12.56757 2.9511952 14.732426 -10.088676 -16.707079 3.7961113 -5.873362 -1.7625179 5.126132 3.8260224 1.1351877 -11.717103 2.768634 -2.4815104 -9.447284 -3.4788287 5.4566064 -8.140821 17.783997 2.7312932 -3.4883244 -6.1032004 -3.1371932 -5.503597 15.331366 -3.3681037 10.443893 -8.649754 7.3035865 -3.0938113 -4.5745106 4.651619 13.767157 -0.6296066 -4.3975797 -5.9061556 10.799433 -1.0149102 -12.395196 5.3235073 -0.9085363 0.39641026 20.237064 -3.8116148 -1.1616614 -7.016665 -7.96343 -3.4968927 2.0006597 -3.3168933 -3.9530916 -0.18001822 6.275651 -12.627319 1.5751657 2.2852945 0.266116 7.332318 -1.3538206 -6.6532974 14.15963 5.518083 -2.320768 13.4361105 4.50727 11.117067 9.506873 7.00231 -3.5178576 9.633706 -6.995742 -5.840432 6.4006577 -21.058807 -12.662345 -10.1361685 -11.75092 -0.33666825 10.431259 -6.5832534 4.102786 -7.7354145 3.3076413 19.478714 4.577138 -4.5516195 -5.0428205 3.0711615 -3.4546492 3.1382012 5.329232 -1.3274431 2.0992694 -10.749077 -7.520037 4.4207654 -0.88962185 -3.0895052 10.40884 2.4298184 -9.250032 2.8850107 5.238243 12.070426 12.93018 -2.2517948 -11.031806 3.4746475 5.290784 -9.635785 0.82226104 -11.412058 -2.9542885 -1.2578224 -10.704811 7.845328 -12.185168 -3.781469 -4.0254993 0.5514978 0.21093136 7.953839 6.1862025 -1.5516937 3.5003252 12.126972 21.998096 -8.544577 6.856433 6.1024184 -1.5989562 -2.3855417 -11.29354 -11.146239 -9.809308 11.253548 5.5440044 -5.4917703 3.4900727 -6.33153 3.184668 0.15266344 3.4299657 3.9146454 11.350444 -6.794837 4.6272306 -8.566981 1.4895563 7.002547 0.31381148 5.7718363	Torin 2 is a member of the class of pyridoquinolines that is benzo[h][1,6]naphthyridin-2-one carrying additional 3-(trifluoromethyl)phenyl and 6-aminopyridin-3-yl substituents at positions 1 and 9 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is an organofluorine compound, a pyridoquinoline, an aminopyridine and a primary amino compound.
56927818	-0.027140543 2.9969406 0.0036160648 -1.0042365 -0.117760435 -2.8402793 -4.9026966 -0.16929185 -2.7356384 2.90618 5.34911 -3.990129 0.54637 7.5562873 3.1566405 0.19186072 3.2596893 0.7144048 -6.652669 4.21402 -3.7353954 -2.2582853 -1.6943848 -4.288813 -1.6591882 1.7641478 -1.7021352 7.4482665 -0.68046004 -2.109272 2.0272355 -2.0288196 0.96982396 3.4971278 3.4847012 1.1963801 0.56554794 2.7711282 -1.3202912 -0.585717 -3.0519266 0.6126197 1.7137861 -3.1704729 0.6028749 -4.563074 3.744637 -2.3620076 0.8563421 3.7510233 4.253223 -1.8420153 3.3723018 1.3767049 0.7276144 0.6399657 -1.4439178 -0.33528632 -3.3881865 -0.12285721 -1.6393728 -1.6031798 -1.4072443 5.3729305 1.4871178 -0.523663 -0.49810496 -0.05160544 0.8098925 0.82658696 -1.3481827 0.99613726 -2.2736597 0.34458768 0.6147184 -1.9411184 -3.4973352 6.511582 3.9060442 4.099731 -1.2091732 -1.3235536 0.6285894 2.7959247 0.5189819 -3.7302291 1.0912546 -4.241736 8.501479 -1.565221 0.17695178 -2.0715554 -0.2741084 -0.44168717 0.47670287 2.9952848 -0.23073366 1.0784794 0.3808407 -1.1850781 1.2104511 -4.508745 -4.9800715 -1.2610122 2.5943856 2.5943148 -0.3701859 -4.210252 -0.060410675 2.9819388 -2.8248696 -1.9635097 -1.9068232 -1.5798589 5.492304 -3.634698 1.8626747 1.0662832 2.912095 2.9327867 2.9314404 1.4262068 -2.2976816 -0.071162075 5.887938 -7.787643 5.6444163 2.8806088 -1.6172243 3.7714815 4.2121997 0.72760975 -6.891296 3.24989 6.289499 3.102837 1.1977273 -0.29777092 3.5849247 4.345048 -3.6104705 -0.052645594 -1.1568335 2.4024692 3.4478624 -4.223794 -1.636243 2.2024722 -4.591321 2.899595 1.9638965 -1.1858804 -8.50016 1.768745 -0.85349715 -0.025823623 5.108005 0.54833496 3.0701387 -4.793172 -4.5564036 0.68367255 -3.2942748 -2.5965772 2.5060434 -1.5599715 5.309583 4.2394805 -3.2887888 -1.4361063 0.626365 2.7134306 1.8171974 0.48211992 -0.38887376 -1.9120605 1.4090364 3.5974405 -4.2493296 -1.73382 2.481815 1.0620484 -3.2670898 -1.060428 3.3641272 -2.384623 -2.5915282 1.222789 0.54028493 2.0846386 1.791872 1.937592 0.8547103 -0.36745903 -1.8019063 -0.40257567 1.976563 -1.4975896 0.9430565 1.3698373 3.0503318 -3.4257672 3.5259938 3.7743201 0.7595819 0.88141733 -1.1378558 0.6884639 1.9167205 3.3521333 -2.0108764 2.2852058 1.3598536 -2.326758 2.3446677 1.3696102 -0.5500776 0.60104895 -0.18722168 -1.5076014 3.0554488 -4.441389 -2.8852155 0.518059 -4.4168277 -1.8677769 1.6399503 -1.0050731 -0.4194858 -0.70709944 0.68169796 2.7341552 1.7227345 -1.5769846 0.22515686 0.39303213 0.4512913 0.26189184 -0.37289923 -0.71081924 -1.224862 -2.6948588 -1.037308 0.50068474 -0.554272 -1.0027257 2.5410335 0.62652725 -1.9332526 0.30003345 1.0274255 3.2261627 3.0594432 1.7578604 -1.140097 -0.18064359 2.921764 -4.6929874 -0.32282734 -1.667108 -2.221984 -0.39201537 -4.314305 -0.5903804 -4.0366535 -0.77003515 -1.3294196 -0.4023268 2.822561 3.537189 1.0902202 -3.9867532 0.4127763 4.6624756 5.4485188 -3.8111196 1.4678223 1.7200013 0.48693267 -1.9801475 -6.450657 -4.868228 -4.7868404 3.903001 4.175983 -3.0386639 1.0539154 -1.543493 4.6460624 0.9706769 1.2386372 0.60392797 6.300006 -2.9030838 0.7749321 -4.5419226 0.11503366 -1.8410659 0.59527117 4.3327475	(1S,2R)-5-methoxy-1-methyl-2-(propylammonio)tetralin(1+) is an organic cation obtained via protonation of the secondary amino function of (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin.
62434	0.16463035 0.83754236 0.53466594 -0.7529371 -0.12803423 0.5112174 -1.234974 0.2285142 -2.521543 3.061464 1.6238245 -0.81251156 1.7548242 2.3586364 0.93018264 -0.44518888 2.242429 -1.0654805 -1.951398 2.1044297 -1.6888173 0.09969563 -2.8970478 -3.100346 -1.325684 1.0980873 0.47054604 3.3831942 -1.8397924 -1.5418918 -1.3882214 -0.6627045 -1.2727957 3.048672 2.8795063 0.2495597 -2.0670567 2.9244795 0.2826168 0.719258 0.819479 -2.1116495 1.2585316 2.7523582 -1.1595662 -1.3896028 0.69083375 -1.0180607 -0.8507148 1.2837744 1.543747 -1.0318155 1.7567314 2.196512 1.2535416 0.22520977 0.4517854 1.4773964 0.089868635 -0.37054494 -1.4257839 -1.9485139 -0.23502155 5.1620364 -0.3048368 -0.033660352 -0.8212558 -0.59493804 -0.11545986 -0.55793405 1.1897068 0.6530671 -1.1933973 0.13681515 -0.5650932 0.2728823 -2.522366 0.5437972 0.2682043 0.9119208 -1.9570588 1.5894071 0.25975347 2.2320726 0.63177806 -0.19551651 -1.7121305 -0.047191232 1.0608863 -0.15532227 -1.6578012 2.9404502 0.7532108 1.7653544 -0.6109042 -1.6131693 -0.4351763 -1.4714409 0.8871345 0.89543325 1.0181615 1.2781655 0.034765672 0.7777079 -1.8835257 0.7476733 0.50864816 -0.09844193 0.36498338 2.1176417 -0.6741949 -1.2085098 -3.2078214 -0.18664432 -2.9712863 -0.90093964 -1.2156417 -0.5412053 1.7899431 1.7129743 0.65471756 0.9707849 0.5135381 -0.64951 1.229568 -2.2412744 2.2275085 -0.5977473 -0.8666793 0.17788878 1.3268572 -2.1367319 -1.5249288 2.2518198 0.23561159 -0.669842 -0.62968516 0.7671395 2.224761 1.5375856 -1.2423766 0.11051141 0.77914524 2.0772402 2.534044 -1.2526349 -0.63542056 2.2246456 -2.8956642 1.4488778 -1.5005177 0.34822387 -2.0391016 1.7275193 0.7996345 -1.1164091 -2.559825 2.631734 2.769554 -1.5173224 -2.445946 1.5266414 -0.41212487 -1.6475339 0.28877318 0.2469351 0.48847365 2.7230237 -0.07711877 0.76668376 -1.0210098 0.34287927 -1.2045078 -0.7487596 0.17101306 -0.7002588 3.544459 0.21945621 -0.31646705 -0.85689235 1.5028265 -0.04855582 0.8416731 -0.07939492 2.8626664 0.41376105 -3.6005778 -1.6224701 1.0975139 0.8839787 2.6288378 1.6754342 -0.47222817 -1.6115178 -0.9083303 1.2085106 0.0844861 -0.1488027 3.0925107 -0.17334047 -1.2444069 -1.3097191 1.3966637 1.2169192 -2.0845852 -1.3816001 -0.1642348 -1.5552149 0.6632006 -0.59719056 -1.240068 1.5053142 0.45673966 -0.9814276 1.6007364 0.7876537 -1.0065792 -0.9855324 1.0125363 0.18038826 -0.4632631 2.6713417 -0.27451324 1.7174731 -4.7108355 1.3327076 -0.42443493 -0.60976744 -1.25591 0.6014292 0.4867508 0.27129418 0.8767133 -2.5835905 1.0853723 0.92852515 1.949048 -0.50864094 -0.27064818 -0.8038462 1.5507925 0.37099782 2.7413516 -2.4968178 -0.6488622 0.14801422 1.7113812 -1.8832529 -1.0872902 1.1047295 0.6323843 0.88923514 0.79075676 -0.41201037 1.052916 -0.7504785 2.773693 -3.017397 -1.0987983 -0.88096404 0.9695598 -0.38246167 -3.1765337 -3.3439398 -0.37008014 0.82899946 3.8267932 0.4335177 3.1666915 1.273071 -1.4752293 -1.1705493 2.2898555 2.8360405 0.7951825 -1.2158166 1.2677572 1.8832047 0.7378763 -2.933258 -3.046317 -1.1861533 -2.6050777 1.1676502 1.1286838 0.21812302 -0.1861433 -0.7345234 1.9838717 1.2924639 2.9861608 0.99892515 1.5628779 0.4266358 0.4934049 -0.45316178 0.19770917 0.87091446 0.62425804 0.14462703	Allyl methyl disulfide is an organic disulfide having allyl and methyl as the two organic groups. It has a role as a plant metabolite and a volatile oil component.
32798	3.8196301 7.665539 -2.895052 -2.2752366 -4.8504786 -8.079824 -6.8884478 -1.3817099 2.0627358 10.073805 10.394935 -6.7249136 -2.5387018 9.931826 3.2248623 0.22017042 13.225764 -2.4826968 -15.124562 7.4269423 -7.0125494 -15.294872 -6.8119884 1.7340744 -7.3538427 1.5245119 -1.3040911 13.156777 1.2301664 -10.42988 -1.5158696 -2.0308907 -1.3378222 9.114446 8.664538 2.5433383 -0.8879585 9.05273 -4.4851522 0.38526407 -6.491567 4.224119 11.22921 -7.9759054 -2.6490097 -3.2937658 1.7085602 -3.5743392 -3.991709 5.2695885 9.569716 -4.3829503 8.492635 0.52945125 4.3402567 9.377276 -1.0929601 3.3470788 -4.326548 -1.5532397 10.074244 -6.210008 -2.9284215 11.340268 -4.330674 -1.7108517 5.563207 6.4295096 2.1227026 -1.2989726 -6.095879 3.324436 -9.844953 1.5951533 3.8331802 -5.58035 -1.5397379 7.901095 6.096494 6.6575117 -1.9190041 -3.0178175 -1.7788574 8.765077 3.0659294 -8.815271 6.7092013 -1.2367662 14.106795 -3.1111403 3.6890156 -0.7901584 -2.42098 2.234497 -4.360136 8.391406 2.841862 1.6770432 -4.875454 -3.8411088 2.0893025 -9.47713 -8.920737 -2.0921745 5.0707474 4.4586444 -5.0883737 -9.557626 -6.3922243 12.077324 -11.819978 0.64121276 2.922665 -0.9364512 7.421043 -2.6831503 -0.67721605 0.06190151 3.8531127 5.62744 4.8517785 -0.32211286 -6.649395 -3.059853 9.622761 -13.071403 11.474554 7.5904884 -3.001844 11.851706 6.7155547 1.8108872 -12.527082 6.4277544 12.272168 5.9081244 5.5863147 2.8628492 9.985591 7.9119277 -5.252389 1.1553402 -1.5380661 3.245916 4.511594 -9.43916 -7.886771 4.468226 -4.4370008 -0.80344296 -2.004971 -3.9905355 -7.9582386 1.448985 2.5969076 -1.6244284 9.394912 4.9861555 5.749758 -3.8008578 -5.805743 1.4855833 -8.043549 -4.0134354 -8.999357 -3.2219331 14.135479 3.3173215 -14.391775 -2.4691074 2.3556135 6.9321446 3.811022 2.6600537 0.13605782 -6.9907627 5.4961567 8.398955 -3.8990877 1.7999132 -0.59502137 6.883214 -10.864452 -1.0925454 5.929759 1.435461 -11.5822935 7.590119 2.9476905 3.4224896 10.27677 7.181342 4.7066474 -6.248787 4.048387 -1.3776686 12.314612 1.5614034 -0.2829402 3.751245 0.09554954 -2.7827933 3.5462139 7.647024 4.4375243 5.022523 4.9873037 -0.2791141 4.0091953 7.97959 -2.543903 3.3406277 -1.8066636 -7.5716543 6.1393423 1.2500966 -4.767887 -1.5018256 -1.1720321 1.5506759 4.13976 -7.1866045 -4.7870736 0.2504592 -3.6205125 -6.529265 -0.3336376 1.6858486 2.5700767 3.226929 4.900683 6.101166 3.3410156 -5.9294825 1.2701007 6.082708 4.466684 -0.6893133 -4.443325 -10.064329 -4.0045533 2.0454936 -5.760744 5.9379435 -6.8272934 -6.9849367 2.4258437 5.4486217 -5.5405025 -7.2086143 3.6081636 2.075973 -3.9051437 1.2262598 -0.8379313 5.414666 5.4623694 -0.03087303 3.5901864 0.39370573 -5.2821617 0.45767343 -4.1801543 1.6688863 -3.5653589 -6.3637 0.6691484 -3.8639922 3.4632888 -4.5597167 1.0481151 -1.00901 -3.1125488 8.092029 11.834347 -2.5077486 -2.8491082 0.7221025 -1.4470869 -5.7669992 -10.817572 -4.110756 -0.6178814 5.331086 2.198341 -4.2451124 -8.745332 -0.46133542 6.878625 3.7056181 4.096622 -1.4889176 14.651172 0.5187416 -2.4341097 -11.204079 5.767918 -0.25736195 2.5550418 7.6125474	Clobetasol propionate is the 17-O-propionate ester of clobetasol. A potent corticosteroid, it is used to treat various skin disorders, including exzema and psoriasis. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a clobetasol and a propionic acid.
84368	-2.2613003 0.8192434 -2.0421102 -1.5256507 -0.35037613 -4.2981133 -1.4219869 2.9733617 -0.67209953 0.89285105 1.195777 -3.575736 0.19911148 3.8227699 3.013203 0.48828608 2.4882545 0.08772395 -5.714269 2.3183026 -3.0107055 -2.3050358 0.3871521 -4.242564 1.1166961 -0.6021655 -1.2529557 3.9262311 -0.9624838 -1.65478 -0.593339 -1.1637167 2.853939 2.5318677 0.30262843 2.5524883 0.47809973 1.2253708 0.6722034 -0.032421798 -1.3918339 0.796391 -0.8793209 -3.466463 -0.16242181 -0.68327266 3.9233828 -1.0698925 -0.4437328 3.4759107 3.369199 -0.5161623 1.6921095 3.331578 -0.22917916 -0.09630218 -3.4347367 -2.3978858 -1.08889 -0.6912067 -0.79448575 -0.83662933 -0.16673678 -0.18650916 -1.2550634 0.8278782 0.74318635 -0.38967615 -0.94713444 2.8850868 2.175278 0.4491378 -0.8629447 0.46033585 -1.7977988 -2.371033 -2.526768 2.0467167 4.857976 2.5827363 0.87872523 -2.7374659 -0.38408488 -0.24666111 0.17461705 -1.8720059 -0.18615758 -0.23775354 3.5291958 -0.7194906 0.058884997 -2.9005427 -0.15800259 0.34138882 0.6680586 1.1360409 0.64352274 -1.4081241 -2.852978 -0.11930992 -0.047902584 -2.234452 -3.876731 -1.7937953 1.9651549 0.325244 -0.6780021 -1.3432269 0.63016784 0.4037463 -1.6050462 -1.4505689 -1.7258614 -0.82939863 3.4510586 -1.702827 1.9780298 0.4420126 1.9271202 3.3514345 1.1025237 -0.8310017 -3.2649703 -1.5274796 3.2767024 -2.3653324 2.5885594 2.8324053 -1.6357597 1.7652531 1.7328818 0.29550397 -5.4178734 0.4404059 4.1985035 3.1093135 -0.73510426 -2.655649 3.4365368 3.3386915 -2.1899405 -0.7309724 -0.63531375 2.0665 5.1060534 -3.7284513 -1.370684 1.8372318 -3.6814451 1.1795908 3.323304 -2.7672374 -6.9230156 0.8477478 -0.06591053 0.6651212 3.9106624 0.05724664 -0.39175785 -2.197693 -0.72185653 -0.9708781 -1.2247093 -1.207521 2.6761656 -2.4632976 4.9803553 1.7265999 -1.9860408 -1.9256778 0.6145397 0.28511235 4.1561313 -1.8733311 1.9555387 -1.2437739 2.5124354 0.937772 -2.2874262 1.089574 3.3512137 -1.2199751 -3.4563074 -1.1737694 2.330806 -0.5837246 -3.430923 1.143362 -0.5000601 0.720595 3.8452575 -1.0940678 0.66804516 0.31101018 -4.597053 -0.37665838 2.607783 -1.0719488 -0.5603894 -1.2033283 -0.52699447 -4.4278812 2.0115907 2.0391073 -0.38804662 -0.3056697 0.4256987 -1.5544122 2.5913363 2.0908027 -2.2836308 4.1910048 0.33438832 0.09600573 3.7841876 -0.32695356 -1.7176236 0.8660661 1.2660906 -1.7404907 1.7266009 -3.0188022 -3.6774464 0.4655078 -3.4237747 -0.15521806 2.227718 -0.7724829 1.2400687 -2.5990787 2.2532873 4.2668552 0.58461493 -0.49028027 -1.3312206 -0.26728934 -1.1711262 0.49329418 -0.19710386 -0.62729615 0.9142949 -3.1544466 -1.9579477 1.3077785 0.091405064 -2.0986538 2.2394397 0.5148837 -2.1580691 1.414563 2.1744242 3.3459795 2.2934654 0.67213887 -2.276036 0.3827431 1.7491021 -4.0672684 1.5977045 -2.6760473 -0.8237678 -1.7319765 -2.1887174 0.51246 -4.662104 -0.42144895 0.022249475 0.71407235 0.8104882 1.174564 1.6787142 -1.2939824 0.9165573 6.8082767 5.346174 -2.1473682 1.3101506 2.562513 -0.89640474 -0.52638984 -4.496313 -3.407078 -2.728262 1.5517404 2.0893672 -3.4406521 1.4624516 -1.0742663 2.3006022 0.0069168787 1.4328984 -0.016507834 3.8796668 -2.4292908 0.9384322 -2.798145 2.0516357 -0.5116402 2.889306 2.1698585	3-bromo-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional bromo substituent at position 3. It has a role as an algal metabolite and a bacterial xenobiotic metabolite. It is a monohydroxybenzoic acid and a member of bromobenzenes. It derives from a benzoic acid. It is a conjugate acid of a 3-bromo-4-hydroxybenzoate.
9812668	-11.622803 24.927174 -25.067184 6.45888 -9.859223 -21.054214 -12.220997 2.5835567 -4.365547 7.9100175 -3.439799 -35.92479 -7.873971 16.833733 -14.123132 0.3279764 5.102319 10.900329 -42.83925 9.027103 -27.29394 -22.789179 -15.236598 -27.643932 -17.181118 17.628775 1.6146731 30.267406 -15.8985405 -17.710522 1.8082175 -17.072811 7.8672156 29.511435 29.542166 11.556579 -19.005627 1.9986616 -20.690424 6.9224877 -0.45559907 -1.2316118 -7.832829 -6.799121 -28.067514 -16.711025 5.403759 16.932291 5.7534146 22.234632 17.292437 -2.1325703 15.444183 14.657187 1.2007641 -4.681919 5.651856 -1.2773049 -7.269133 -9.88467 -2.928635 -11.437555 6.507805 30.043089 -7.7427764 -4.7712994 24.446589 27.583746 -0.5935318 -2.8673835 -2.461011 19.931581 -24.374525 -11.455741 8.475771 -18.332777 -23.396652 38.433754 25.510437 29.232613 -6.1361375 -20.436878 6.0873065 34.839603 6.7431245 -10.93319 20.845196 0.4702761 48.762867 -27.826456 -1.788338 -9.731502 0.28937256 5.561374 -20.311256 26.462406 1.3943866 3.5398831 -5.623708 3.0864413 1.3082024 -13.931339 -37.078007 -5.5223956 33.806717 2.4063249 -2.2276 -2.6403992 -6.9487967 36.90377 -20.467669 -19.21464 -26.73917 -7.2667446 34.919415 -12.894431 8.115293 5.260673 24.435488 30.740904 12.192347 -0.018717177 -40.75092 -8.430348 27.234827 -39.23146 50.610916 25.845678 -2.0800426 32.673183 36.58597 -18.289608 -30.715816 21.6405 50.863003 -0.094032034 20.455534 10.719773 32.833897 24.28674 -12.611433 -15.233006 -3.6196635 30.904726 40.18575 -14.987981 -14.578482 30.809595 -25.346514 -5.8386354 10.314996 -3.5784123 -60.644215 6.850539 -3.7240264 -10.465046 45.355305 17.4015 24.659613 -27.849688 -23.505207 9.640572 -45.1506 -17.176102 12.600532 -14.962329 46.811974 27.544037 -17.38453 -18.203253 -11.006941 27.09707 21.604206 -10.909853 -8.479775 -17.528818 22.852245 39.740093 -20.96511 -1.4332623 -1.7385702 0.14879209 -23.663813 -15.55147 27.665617 -14.5048685 -0.36589512 17.474266 26.88619 8.4723 25.765474 30.352106 9.855186 -8.48846 -11.969106 14.3957205 12.344129 12.323022 3.66149 3.830881 -2.6493182 -25.468973 17.016714 28.253056 9.929122 6.0728087 7.4261928 -20.15518 4.0664682 5.2446537 20.781101 5.535405 12.174687 -5.0332093 17.167286 14.088367 0.22880179 -3.4813175 -8.276511 -9.494278 13.452433 -37.426704 -14.118485 0.20030916 -48.77443 -18.47727 -3.4663882 -12.876796 -16.193552 2.709402 1.2401342 13.930461 5.0289626 -4.068814 5.220501 -5.1853733 24.611446 2.056777 5.5758653 -11.08431 -3.9991376 -23.836685 -8.379767 2.5237513 6.795503 -12.134535 6.25393 -3.0260026 -4.72363 2.1932945 41.915092 14.845288 -12.947498 19.561834 -13.7941885 12.906302 25.271301 -30.177937 -9.36895 -6.6781716 -8.272132 -21.371714 -30.960781 3.085341 -15.844488 1.6691363 6.0581784 -1.7903007 23.59785 8.774058 0.7261631 -17.41288 -14.087748 16.072666 26.386032 -1.3184438 6.6845393 -3.4920998 -3.5880241 -24.803024 -41.229607 -15.753457 -14.695291 16.757607 33.63676 -20.733543 -17.506502 7.139533 37.4818 4.85109 5.0768666 -17.554743 47.34821 -15.78891 -0.34126014 -35.731724 16.038376 -11.577168 -2.1529615 17.704458	FR901469 hydrochloride is a hydrochloride salt resulting from the mixture of equimolar amounts of FR901469 and hydrogen chloride. It is isolated from an unidentified Fungus and exhibits antifungal and antipneumonic activities. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It contains a FR901469(1+).
4671	1.5069519 3.3500922 2.401809 -6.9525237 2.8685625 -2.9504988 -1.9898877 5.5270596 -5.1460695 3.8438966 4.524415 -7.038351 1.0398134 -4.122246 -1.3613576 -4.623511 -1.1813813 3.5549464 -7.474405 0.015175883 -5.6696024 -4.613586 -0.7726698 -12.232812 -1.5047207 7.476988 2.0539188 6.224837 -5.3115172 -5.7659874 0.54608667 -4.844589 -0.62205017 5.662471 5.10994 5.205778 -4.3262534 12.85811 -1.9152563 7.340461 -3.117525 -7.9770875 -0.05156593 -1.4198576 -8.76207 0.2841093 -1.9896508 2.9987454 -0.65355074 6.434135 5.2575307 3.3037221 4.9205585 4.6907325 3.7737834 -6.0964227 2.6222417 -0.98961955 1.0556993 -3.1250196 -1.6995784 -7.865189 2.3551924 9.323251 5.0766816 -0.13912956 -0.4212837 -1.3000369 1.7883633 -1.3784797 -0.56090146 -1.4857612 -4.100723 5.0791225 -1.8326157 -0.5576669 -0.37157792 4.4359865 0.8117618 0.5403842 -6.1597333 -2.9095552 -0.69687927 5.5977626 2.5797737 -0.017163098 2.3004372 2.6591694 10.097328 -4.7985034 1.9148492 6.200046 4.4670444 0.34634873 1.1035956 -1.275763 1.507759 -0.33791992 3.9288275 6.5504627 4.091619 4.7807746 -4.3681397 0.024830692 -6.6672273 4.4320216 1.6523372 1.6923305 2.9097238 8.378834 -5.215911 4.5206275 -6.6352844 -1.5472138 1.7748265 -1.4926157 -0.9306508 3.5399516 3.3514318 8.619954 9.448765 3.061756 -6.5475826 -0.64437824 2.7610219 -11.253463 6.081454 7.869625 1.2858138 6.108192 10.050136 -5.874746 -3.6714084 4.4823327 5.683556 -1.925194 3.3856204 2.0904002 12.629503 0.13687773 -5.718932 1.1899098 0.7737795 5.0888605 9.154625 -12.604934 -4.7948256 9.495293 -7.323751 2.247346 3.6472125 -0.45954174 -4.4799356 3.1729555 -5.303845 2.7701304 6.5300884 8.660081 12.793897 -1.329747 -9.276875 0.9084219 -5.8199415 -6.535004 7.3001986 0.24815592 5.4809794 7.997374 -5.064825 5.9320645 3.0274808 7.072941 -0.97032744 0.8900732 -2.1013207 -1.0436821 11.435088 5.370023 -11.468181 -11.817754 1.7957822 0.53128076 -4.245779 2.2968001 6.476605 4.200551 -1.200148 0.63775307 3.6555984 7.1412096 2.6434333 10.785554 -2.9074621 0.46551082 -1.3559529 1.5115004 0.98534125 6.1695857 4.390289 1.0235331 -6.050711 -2.060342 3.6092734 4.879019 0.167897 -6.9002647 0.8512078 1.00762 -0.13406599 1.5541207 -3.2819633 -0.37322247 4.64439 -7.997794 0.8908532 -0.5711317 -7.62982 -1.4052213 6.603155 -2.9306087 -2.467345 5.932067 -4.9830203 4.660509 -14.532517 1.7630471 -3.8085883 1.6239216 -5.135394 5.082855 -1.031096 1.1232314 -6.0146017 -4.447815 0.39961866 1.0980804 9.138441 0.81399024 -2.7817693 1.8148236 0.13106371 -2.4038482 2.900233 -2.0018408 3.3974364 2.444278 3.1540768 -2.8301113 -3.687967 6.192984 6.6137214 -0.91150856 -0.6237373 1.5689498 0.4594078 -3.2592854 5.9306917 -6.381488 -5.8577466 -4.6614 1.1641729 -6.205292 -1.3739343 -3.428543 5.0381837 -0.23686841 1.8547888 -4.465032 7.623782 -2.976943 -4.6056437 -2.7611394 2.5356095 2.6078086 1.7783759 7.7336826 -3.84281 -3.8099194 5.539222 -3.433635 -5.0011854 -0.81300944 -2.1751342 -2.4265993 8.347598 2.5130694 1.414146 0.00806725 5.9900093 4.1862106 8.219894 1.5477589 5.020756 0.7566266 2.9257925 -7.5918365 5.4275303 0.21985671 4.5822186 4.965094	Palmitoyl ethanolamide is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of palmitic (hexadecanoic) acid. It has a role as an anti-inflammatory drug, an antihypertensive agent, a neuroprotective agent and an anticonvulsant. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid and a N-(saturated fatty acyl)ethanolamine. It derives from a hexadecanoic acid.
11511120	1.4739012 9.374694 -3.2626657 -7.2238965 2.0166314 -6.1843824 -13.634667 5.1167693 -5.9879756 3.9442372 12.6651535 -10.0811825 0.428234 11.456641 4.477707 -1.1289246 8.1263485 1.3729599 -13.047004 8.438311 -8.763755 -1.5931652 -5.0273886 -9.8732605 -2.8551745 0.5595491 2.3136518 13.2674885 -2.2926862 -5.287778 1.6172805 -0.070500076 4.2506676 8.223565 4.3807735 5.055451 5.4043593 5.478449 2.136879 -3.084619 -5.1138873 0.15395726 2.097134 -5.942992 -1.2150698 -3.228081 9.111264 -9.060844 -1.654686 5.2488737 8.732183 1.273945 5.242947 4.3850026 -1.6062824 1.4224137 -2.972167 -1.3766083 -7.035653 -3.3027344 2.4975464 -0.5494587 -1.8029722 5.252619 -1.8465219 1.760079 0.7392143 2.2854605 1.0947529 2.3930957 1.8455108 1.8122883 -3.321401 -0.9228507 -4.5055275 0.35367915 -4.260963 13.050619 12.620771 11.383507 -2.4824326 -6.8951354 -0.067077026 5.612872 2.5184267 -4.3105116 -2.1036584 -3.1774044 16.372202 -6.554899 -4.5016694 -8.579791 -0.6834121 2.7783773 -0.2088741 5.564574 -1.5444528 -2.1545277 -8.885079 4.074795 0.5272809 -8.475231 -9.785773 -3.4315445 2.5029845 2.7084203 -1.1337851 -6.5430765 0.5767431 6.5386524 -7.088975 -2.8764427 -5.5623817 -3.3917832 10.099709 -7.769905 0.80643404 5.335859 4.070581 10.965865 6.686815 -5.272911 -7.221377 -0.90917754 12.899417 -9.707914 14.368234 7.947759 -2.3877661 5.5833025 7.0927825 -0.6800484 -16.79687 9.57039 13.682469 3.79257 -1.6407017 -7.0176544 6.545347 9.93012 -0.88234097 -2.4581726 2.186497 7.1331177 8.646966 -12.498755 -7.5574174 8.604064 -9.936778 2.0271807 6.9974527 -3.516148 -12.075348 2.8979142 -1.5541463 -2.7741563 6.0551534 2.1704876 4.0407248 -9.759077 -3.8601055 -1.8256626 -10.688884 -5.0276027 5.154428 -9.225744 13.99635 7.186397 -3.3497627 -4.002376 -4.4458547 -3.2292476 10.627732 -4.842175 5.8946424 -3.7819958 2.0695467 -0.63522387 -7.401996 1.4945885 9.9722595 -0.26511648 -4.4863806 -0.64843905 9.856389 -0.19600219 -7.0303354 3.878579 -3.553167 2.350265 13.715864 -1.8086354 1.4438643 -4.6959133 -6.6680207 -1.7648175 1.7848257 -4.7883167 0.637823 -0.76025796 7.7626224 -7.670977 4.3469925 3.5181432 -0.074882895 4.3843775 -0.45424226 -2.994442 7.2363772 5.3005896 -3.5406196 9.048768 5.0261087 4.4223857 10.485943 1.9350662 -1.3993763 -0.74307877 -5.356311 0.43785763 8.536513 -10.998342 -11.658171 -5.805083 -8.259554 0.4392218 7.2608643 -7.605448 2.069188 -2.653824 -2.0786033 9.549747 2.9018965 -5.483168 -1.2851504 4.229641 -0.5139312 1.4920678 1.3188184 -1.8555274 1.4291157 -9.166259 -6.724423 0.7226273 -2.7824218 0.09737769 6.145101 1.8119313 -7.4806037 2.6899385 6.4935007 7.95625 12.464562 -1.4339131 -9.349678 0.02941503 6.8788085 -7.8798404 1.93772 -11.985621 -4.2562613 -2.8803458 -6.2484465 7.728567 -10.570044 -0.401294 -2.9527133 0.9543081 3.8827355 5.8908587 2.5817099 -2.0328603 2.7948418 10.814031 15.848964 -9.182532 0.95497924 4.487155 -0.9930466 -1.808899 -14.021063 -6.059344 -7.1585684 7.596401 5.120408 -3.4841685 3.9079897 -5.0653777 4.782993 -3.32451 3.3299549 1.3523462 8.012346 -4.4020815 3.4949362 -6.7763042 1.9302441 3.0737557 -1.6826197 5.693812	Dacomitinib is a member of the class of quinazolines that is 7-methoxyquinazoline-4,6-diamine in which the amino group at position 4 is substituted by a 3-chloro-4-fluorophenyl group and the amino group at position 6 is substituted by an (E)-4-(piperidin-1-yl)but-2-enoyl group. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is a member of quinazolines, a member of piperidines, an enamide, a member of monochlorobenzenes, a member of monofluorobenzenes, a tertiary amino compound, a secondary amino compound and a secondary carboxamide.
92400	1.7465937 8.511475 -1.0891362 -5.432755 -0.104798004 -13.788478 -8.137204 2.4560962 -7.307005 5.566631 5.7639756 -6.3625765 0.9776115 1.963793 2.9207458 -2.368648 3.3623044 1.5705383 -7.3731604 8.580135 -7.2812376 -1.6941199 -5.2768188 -10.609002 -1.2202747 1.149594 1.3399471 10.076072 -3.8040533 -6.824174 -3.4826434 -2.176114 1.468031 7.335926 2.9690864 4.532262 2.093902 3.3558524 0.42628127 4.276246 -5.568297 2.5792205 6.7185683 2.5579028 -6.9597187 -2.9273624 7.127409 -3.3176877 -2.7315898 3.6584055 9.543096 -0.8046708 2.6727645 2.5888662 -0.15999204 -2.0295544 -0.99574924 -3.6318414 -5.631856 0.049046375 -0.36570033 -3.9581861 0.6591589 7.688805 -5.403264 3.5457294 -2.5650516 1.8890612 -3.1808343 3.515068 -0.24445328 7.7345366 -5.563899 -0.004599929 -2.3156593 -3.2604802 -6.9389277 3.6990824 2.389202 7.6964555 -2.0398414 -3.0851822 0.9518835 5.4681706 -0.721347 -6.9541154 0.9120995 -2.5600812 7.893692 -1.2741387 -0.8416375 -3.9776933 -1.4504627 6.691057 -1.6723049 1.3654625 -3.136088 -1.9209763 -8.296539 -2.0734913 -2.3088589 -2.1922178 -5.1821947 -2.53168 3.6400535 0.090397924 -3.4162958 -5.6278515 -2.4326358 6.9141507 -1.4385056 -7.201166 -5.67293 -0.3021316 5.38241 -7.729231 4.7068896 5.264417 3.33602 6.742902 -0.0038897134 -0.36455333 -4.473074 -1.414738 9.031695 -8.600983 11.286827 6.460679 0.1422498 0.66616976 8.968274 1.9904978 -10.541862 7.8499184 6.997571 2.7798991 -2.8280296 -2.6159792 3.635514 5.905707 -1.7397951 0.11857302 2.1738985 6.329993 13.36096 -7.7157316 -3.204816 5.743933 -6.2211437 4.048283 8.429268 -5.32613 -9.656677 1.047331 -1.3389187 -1.6221405 3.5028448 1.0951333 3.9884286 -8.91821 -8.78991 -1.4897434 -6.2071533 -4.9193707 0.1426495 -6.534415 16.640593 7.201304 -7.2744274 -4.519375 -4.38508 -1.5807536 7.2538056 1.7573286 3.510705 -5.3893337 7.8055816 5.674058 -10.11292 -3.9681294 10.433471 0.08182812 -7.0339365 0.5165199 5.296948 2.3191411 -9.265693 0.6961521 -1.5509236 3.2469697 10.959202 -0.14666504 0.5804311 -6.1176796 -8.240511 -1.1416574 4.3422585 0.80836844 1.6020043 -0.22285694 -0.28296682 -10.434957 1.9780463 6.218992 -0.23523985 1.05748 5.657295 -0.97746766 6.91121 5.7231073 1.0155478 5.1066833 1.0274704 1.5754257 6.7319565 4.594553 -6.4211354 -0.821005 -0.07831723 -3.061816 4.461654 -5.204563 -6.573998 -2.5401335 -11.520853 0.7746782 2.336338 0.000100925565 -2.4016728 1.134844 3.7553375 8.38327 -0.8039182 -2.1146855 0.44469535 2.7480395 -0.29716644 0.2584493 -0.04998959 -1.4017613 0.96997535 -4.128349 -4.4216337 0.45841452 -3.987066 -6.319976 3.7501173 -1.0860277 -9.088996 1.5579878 7.4755254 8.363406 3.016045 -2.88375 -3.8742187 2.3989172 7.0902543 -6.8499794 0.7825384 -4.794459 -2.5176513 -3.6233754 -8.482848 -0.104538076 -5.414238 -2.0111554 1.266788 2.34027 5.720724 3.6956143 0.88430786 -2.8364491 5.1350346 11.238155 12.369976 -5.9362197 2.2639406 1.718106 -5.1885805 -3.7940657 -8.277037 -5.7096224 -3.574402 5.6744304 3.2148402 -1.8677601 3.881832 -0.9962178 5.4391165 -1.3469657 7.5929327 1.059183 7.854624 -4.0703664 0.3353083 -8.24018 2.313995 -1.0307902 3.6352928 4.307985	Zofenopril is a proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-3-(benzoylsulfanyl)-2-methylpropanoyl group. A prodrug for zofenoprilat. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an apoptosis inhibitor, a cardioprotective agent, an anticonvulsant, a prodrug and a vasodilator agent. It is a thioester, a N-acyl-L-amino acid, an aryl sulfide and a L-proline derivative. It is a conjugate acid of a zofenopril(1-).
637541	0.08870652 2.6549952 -0.50252837 -2.5179315 0.11860036 -5.7328787 -3.6370173 1.6203997 -3.2776885 1.9881705 5.7579474 -4.2065163 2.4392648 3.0094767 3.1099675 -0.90492284 2.157343 0.3666503 -5.569069 3.3214092 -2.2172618 -2.6948547 0.548476 -5.2913694 -0.54111755 -0.23385677 1.6020995 5.5080676 -2.1360292 -2.8658116 -1.1769737 -1.1812115 1.3300583 2.1733303 1.7653337 2.7736783 2.325019 1.5695293 0.7857776 0.7706743 -1.4730295 1.1895379 0.6739365 -2.5439103 -0.6104557 -0.19142753 3.0907702 -1.6283443 -0.49191365 1.611472 3.6851332 0.9839243 -0.20294262 1.412866 -1.2672234 0.21421695 -2.9756622 -0.34029666 -0.30056527 -0.5790775 -0.8759804 -0.12782235 -0.037397303 1.427005 -0.89978653 0.9782635 0.011605501 0.27410465 0.40237865 -0.6547786 2.404562 1.4499894 -2.1897194 0.27328622 -1.9909221 -2.3115156 -4.491954 4.5605125 3.6393483 4.353185 0.74599504 -2.1393504 -0.2543453 0.9097191 -0.4245688 -1.555842 -2.4496605 -1.608486 3.906965 -1.3882582 -0.16073538 -3.4383273 0.87967974 1.0618608 -0.01913844 -0.6584542 0.23034722 -1.0237745 -4.9157195 0.2649517 0.56056154 -2.4437191 -3.049678 -1.360911 1.1504868 1.3453419 -0.61863184 -2.404871 1.5044091 -0.15445575 -1.0108085 -2.052727 -3.0493429 -2.605684 3.245459 -2.2033136 0.91234064 2.4501617 0.8585365 4.083254 2.0165706 -1.0335124 -0.7665132 -1.7116137 4.4112945 -3.945188 2.4299293 4.06262 -1.6378657 0.36494505 1.2104409 -0.4550227 -4.8283615 -0.26779422 3.5491912 2.1844199 -0.9583569 -3.4187071 2.9794977 3.3057857 -0.37691742 0.9768844 -0.13235694 1.9903551 5.4235306 -5.891903 -2.1556807 1.2132931 -2.4478393 0.48810172 3.4158506 -2.5610907 -5.887358 1.5212512 -0.08209807 0.85581315 1.2823863 0.34865218 2.068203 -4.21368 -2.122988 0.2909735 0.3063306 -1.729185 3.7023861 -0.87807876 5.2848034 3.3866408 -1.5911305 -2.15507 -0.39333993 2.064171 2.8527384 0.3953675 0.5908992 -0.84073097 3.6251905 -0.04633671 -3.0521724 0.3112901 3.664365 -1.902445 -5.4254184 -1.2820501 2.1240883 0.13747616 -4.476698 0.14982995 -1.6543949 0.4692313 4.480891 0.25974298 1.249918 -0.5013992 -1.7092444 0.8899489 4.899841 -0.65250903 0.6456599 -0.3877014 0.4747322 -3.1821072 1.2402536 1.6013466 -0.5978159 -1.1008422 1.1314834 -2.3749099 3.722494 0.40915492 -0.40378386 3.6624956 1.9804274 -0.9941759 3.6557572 -0.21704397 -1.1533319 -0.70877874 0.3650167 -1.8798194 0.8540238 -1.4955789 -5.0247355 -0.16095704 -3.3690014 1.4095458 1.2286382 0.4684548 -0.022267848 -0.6747525 1.8048851 5.2529364 0.86873025 -1.2523046 -2.189576 -1.2292013 -1.5886947 -0.3772188 -1.6752329 -1.883806 -0.6086629 -1.5671264 -1.2483977 0.13403523 0.3446853 -0.5659981 -0.330186 -0.058450885 -2.5488043 1.3591155 1.6378051 3.6299992 0.1630047 0.34559354 -1.8055261 -1.1102427 3.0978925 -1.9137107 -0.4116025 -3.433552 -0.13579428 -3.1579566 -3.6924767 0.3362106 -4.0885158 0.47373804 1.9434059 0.028230831 0.6454833 0.978428 0.22180419 -1.4419107 0.84542626 4.855121 2.4981546 -0.25654554 1.0764295 3.1213999 0.18873656 -0.46691883 -4.651136 -1.15047 -1.274534 3.0054264 1.5668924 -1.2258643 2.6105325 -0.4704727 2.4360218 1.6249386 1.0160345 0.051501885 1.9808519 -0.7696924 0.33628094 -2.4236245 1.2193422 -0.67453086 2.021229 2.5296109	3-coumaric acid is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-3 of the phenyl ring. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate acid of a 3-coumarate.
10174505	-0.816892 5.2750077 -2.6688066 -1.9404116 -3.3784237 -9.207038 -5.1511035 4.972751 -1.4290152 8.39392 2.7105396 -6.520583 0.5927081 4.484121 2.396284 -1.5760564 10.274428 0.04445598 -15.769737 8.601577 -7.783331 -4.3429575 -6.195536 -11.598593 -5.8446803 1.1712788 -0.048326775 11.3819 -3.562992 -10.846115 -1.0460417 1.4104109 3.1288555 11.138717 8.624558 3.2583692 2.628207 11.073353 2.1512597 3.1294029 -6.6772203 1.3446782 1.9521711 -2.9399579 -7.4684997 -0.72101986 6.422888 -3.4932435 -2.425736 4.173282 8.131827 -0.75827515 6.268435 4.674741 2.6512754 2.4764266 0.002998691 -1.5479189 -3.982852 -4.9462924 0.29628643 -5.7041755 3.1029649 10.934997 -6.68116 2.407423 0.82679456 1.0765569 1.450198 2.2945938 -0.19426417 6.02745 -9.22613 0.29535317 -4.220812 -1.4237834 -5.074006 5.5452957 7.066955 8.4630995 -4.026938 -4.856371 0.73952734 9.854937 2.5975113 -4.922666 4.6362753 2.7524238 8.51768 -3.8139544 -3.7132008 -3.767448 -1.0034069 3.310172 -3.0256548 2.977415 -0.71361375 -3.930415 -3.0989003 -0.0087322 3.3430948 -3.1614492 -6.301703 -2.6296878 1.7160299 0.71462744 -1.0960411 -0.71101457 -3.0618908 9.984269 -4.0499563 -0.90288395 -6.9967294 -6.4493704 7.426237 -5.693326 3.1181445 7.438015 4.7748084 8.548672 3.506585 -1.6376886 -8.138523 -1.5092318 5.9085007 -8.790599 14.379926 8.089559 -1.6529835 8.716434 8.581566 -1.6944337 -15.580679 8.651264 14.26873 2.781929 2.1064875 -2.404459 14.623028 6.8698516 -5.4403367 -0.013817996 4.1400256 8.726997 10.383971 -10.704742 -7.844341 10.617456 -10.640123 3.764336 5.168711 -4.8891754 -11.55787 3.4243946 -1.5609128 -0.6318992 9.160084 5.7769537 9.732004 -5.451522 -8.753961 1.0822406 -9.460813 -3.0578222 -2.4773111 -10.882496 19.36764 9.425025 -5.282834 -0.037567206 -0.95986384 0.99895406 9.922406 -0.003082037 4.0920253 -5.075678 8.183039 5.9632306 -7.683792 -1.3088745 7.575272 -3.543373 -4.8833227 0.42517528 8.6184225 -1.39682 -7.9462876 4.520619 -0.99656755 1.460846 17.968798 3.6444168 1.8844452 -3.5479512 -1.6243321 2.663296 5.691539 -0.13434875 2.7675483 -0.16050443 0.8997941 -5.4996724 5.81367 6.422384 -1.0335171 1.2490659 4.4514446 -0.7369427 5.1478114 7.1288614 2.8704758 7.9580746 4.859216 1.2744262 11.871219 5.4360514 -5.0776925 2.1571174 2.580897 1.2086651 3.3856342 -7.4874134 -6.851905 0.3516619 -11.542267 -2.9963422 -0.7555054 0.75066245 -0.04786121 -0.06416559 1.1831905 6.9818807 -2.6071982 -1.9139504 -0.3989111 5.549879 2.6763506 0.9158524 -3.0270011 -2.5361114 3.127211 -5.8473015 -6.6604805 1.0816455 -1.407228 -4.7812457 3.0372043 0.75340027 -8.88768 -2.6850948 11.39447 4.569288 5.222548 4.751931 -4.8344107 3.0576673 7.653181 -11.9022875 0.6753708 -5.2125783 -3.9962666 -3.35326 -5.923533 -0.383367 -5.3809013 -1.1712744 2.9000363 -1.1798793 6.1844482 0.56118554 -2.4716337 1.2536922 5.124288 11.029983 14.913489 -5.663037 -4.217023 -0.15131444 -6.997825 -5.4132056 -10.956656 -4.490807 -4.7946486 0.41582435 2.9226985 -8.486355 0.57205683 -3.628744 6.2602577 -0.7195817 10.051357 -4.0253625 11.879889 -5.4677052 -0.98291945 -12.708694 1.6634243 4.2147264 8.949152 5.8537517	Tofacitinib citrate is a citrate salt obtained by combining equimolar amounts of tofacitinib and citric acid. Used to treat moderately to severely active Rheumatoid Arthritis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antirheumatic drug. It contains a tofacitinib.
38988595	-2.0165026 2.6446319 0.3993706 -1.9800519 0.74303705 -6.413559 -4.4788494 1.4935461 -2.2111607 0.25470737 4.986794 -4.2944775 1.2814065 3.276445 1.1741731 -0.53590775 -0.69946027 2.0043283 -6.823928 3.4484556 -6.337355 -3.6556983 -1.550652 -5.1101975 0.27208763 1.130625 -0.175487 4.2140064 -1.611937 -3.0768116 -2.5730243 -4.404868 3.072984 2.0977886 1.159371 3.0072627 1.5034375 2.4787061 0.44470823 2.9214506 -1.9841955 -3.1264174 0.6878873 -2.6616988 -1.6439763 -0.87241113 4.5147057 -1.5147784 -1.6911354 3.2523105 5.1532817 0.62203914 4.0864954 2.7381423 0.76837766 -1.385371 -1.2601886 -3.5389733 -4.2386513 0.24261859 -2.2221866 0.8321181 0.23800984 1.1476221 -2.4184074 2.437072 -0.4964916 0.1198639 0.15910959 0.74021685 0.7535552 4.0372157 -0.7153579 -1.7883084 -2.8125262 0.20599043 -2.7138171 1.7643155 3.2782276 7.1003394 0.9787366 -2.2719042 0.29528219 0.39796174 -0.8191915 -0.9120891 2.5132973 1.8747965 2.2598097 1.2731146 -0.961833 -1.155305 -1.4435222 0.62007606 -1.567437 1.9899099 -1.3344476 0.84951216 -6.7234426 -0.79533774 -0.37264633 -1.1308362 -5.1969633 -3.2869587 2.0782468 -1.2341945 2.2024581 -3.6857634 0.09797557 2.0189614 -0.39352688 -5.9190044 -2.9020836 -0.4895659 5.272999 -2.96075 4.652863 0.59945935 2.3349102 4.068806 3.196746 -2.870467 -4.9943914 -0.77220446 3.946943 -4.110203 3.993026 5.029495 1.3681786 1.1552992 6.467163 -1.192229 -6.6500173 2.3914714 5.5880723 2.7199411 -0.50047827 -4.732716 3.9684725 3.5640233 -1.9924985 -0.54734576 1.712786 4.7021275 7.201696 -5.4246607 0.21604988 1.7998552 -4.516122 2.0137792 3.871498 0.4851611 -9.2199955 -1.0878265 0.83178127 -0.41405547 5.5556326 -0.24239081 0.30301946 -3.5487561 -1.6194578 1.6972022 -1.9869645 -5.261672 3.3330085 -6.683328 6.1881385 2.122284 -2.861829 0.38777563 -2.6045275 0.9643542 3.503552 -3.2065084 3.139926 -3.3773184 3.4940588 -0.17992702 -2.316253 -4.243486 7.901271 0.2411806 -2.8727157 -1.159767 4.474342 -1.7333283 -6.2106857 3.0710042 -0.14899324 1.250052 8.4325285 3.0140429 -0.7814391 -1.9315869 -6.211339 0.8545119 1.7398876 -0.95049167 -1.0463976 -2.4560306 -0.20120719 -6.5443683 2.820521 0.5968677 -0.32431084 1.090812 1.1334028 -0.613491 4.4129796 2.930634 -2.487704 4.956102 0.8675924 0.04019763 4.8966284 0.57906526 -4.0034304 1.0022836 -1.1112723 -1.3588533 2.1066003 -3.2999992 -3.6383686 -1.519854 -6.331846 -0.17671072 2.120567 -4.6510186 0.5505667 -0.58399194 0.21981305 5.7947884 0.9382113 -1.6976953 0.46288463 -0.90009165 1.7915764 0.13597411 1.093442 2.3256214 3.2569337 -3.5789816 -2.5448682 -0.33720455 0.1060582 -3.2648573 1.3316462 2.625542 -4.0450993 3.0850732 2.6075237 4.1617184 1.3847241 0.8696226 -5.0190287 -0.3787346 3.6848543 -5.8930655 2.933036 -3.662411 0.5085824 -1.5524291 -2.2344015 2.0086823 -4.2998285 0.399492 1.1143242 0.7948003 3.1102226 1.2241268 0.6900204 -0.74795455 1.2037464 7.6496396 8.69386 -3.926083 4.2877297 3.5241756 -3.0490148 -2.6125498 -4.129943 -5.253599 -5.784458 3.385235 3.4195101 -2.2659905 1.9341366 0.08233367 3.9212031 -1.7412674 4.830007 3.2109828 3.8033273 -4.478365 1.6094322 -0.96904504 -0.06549905 1.2749857 2.763168 2.0134525	6-chloro-L-tryptophan zwitterion is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6-chloro-L-tryptophan; major species at pH 7.3. It is a tautomer of a 6-chloro-L-tryptophan.
72715849	6.2117734 13.645063 5.7436676 -12.381517 2.4389944 -11.909115 -5.935017 10.459635 -6.9769135 7.2079787 13.692656 -12.435445 2.3802557 -4.680139 -2.3226004 -7.4296513 0.1367668 10.103223 -19.230227 1.2912772 -10.5732765 -6.9422297 -0.4997717 -20.480238 -7.465177 10.542979 0.7285521 16.004745 -11.091871 -11.705948 1.3811696 -9.496184 -4.842023 10.554512 15.392181 10.536299 -6.7153807 23.73522 -3.4745505 10.269837 -5.477963 -12.573131 -2.875647 -8.239957 -17.92443 0.9955388 -2.2603414 6.6851754 -2.5757165 10.793017 15.710216 6.6953645 11.208722 9.333498 10.338635 -12.833655 2.6500716 -1.846697 -2.8474514 -7.2935324 -1.8787377 -19.222044 3.9348726 22.428663 8.424774 1.5312896 2.7412016 -4.038794 9.933574 -2.7858431 0.14358988 0.47986725 -10.825662 9.989019 -4.910779 1.9722605 -6.374185 12.106325 4.0608463 4.9170823 -11.518029 -3.5386548 0.43116736 10.957998 3.5105028 -0.9038735 8.870488 8.904907 23.182606 -11.36023 3.7247138 8.91332 10.121174 -2.4654589 -1.3108903 -0.09695172 6.6890583 -1.377289 10.761356 10.674489 11.442905 8.082089 -10.075521 -2.8661647 -16.23764 5.9894295 2.437554 0.4046744 5.815053 16.738155 -8.655205 4.963874 -15.926751 -3.0274355 4.3500686 1.697529 -6.887295 6.017526 11.722338 14.090307 21.510714 5.181721 -12.9711 -1.486387 9.1572 -27.856037 16.265705 22.144083 1.5715885 14.679791 19.485 -9.922992 -9.565765 9.986648 16.19388 -3.9724908 7.3701057 5.646134 25.662737 2.8787696 -11.370075 0.005221963 -0.98154765 8.762707 22.287163 -28.215 -6.168567 21.892218 -16.114294 3.1074872 6.494313 1.724751 -15.5789 3.6487443 -7.4984374 7.1130724 12.067062 21.399485 28.129808 -3.7768312 -20.210054 4.0982194 -11.437983 -13.022178 14.239813 -0.6090201 14.328245 15.170977 -12.425014 13.577135 9.8783455 17.002432 -1.1591451 0.78609097 -5.7716064 -1.8227298 26.809593 10.701012 -17.23341 -21.191334 1.2511612 2.7791228 -9.919706 2.6990201 11.932813 7.4918647 -2.1913593 2.0500894 9.47546 13.699971 4.1485133 24.93354 -2.864213 -1.2141954 -1.0069928 2.1549244 5.352072 10.952368 5.710785 2.9977562 -13.329613 -2.0682845 7.5057693 8.906973 5.4387236 -9.86901 1.0752118 0.007103592 1.8326305 4.746959 -7.3462563 -2.1694603 7.4497595 -14.766148 -1.760761 -0.5977401 -9.906687 -3.0282557 20.00758 -5.7802014 -6.790776 10.847915 -9.670478 10.402268 -32.08041 2.5071719 -9.95174 2.231745 -10.606431 10.981794 3.3908782 6.4469438 -8.7856455 -10.752128 3.6774333 0.5688261 22.681755 -1.1872561 -10.386951 -1.4557657 -0.27471215 -3.5021589 6.4094806 -7.0472097 9.067461 5.196157 2.0639443 -3.3940802 -5.251984 14.432225 11.391105 -0.5365082 -1.3916845 1.1022171 3.8211448 -5.1395216 11.2478 -15.113402 -11.020678 -5.819373 4.8511915 -10.452476 0.5772172 -8.415453 12.44374 -1.1813779 1.3527013 -9.196593 13.915106 -8.250466 -7.536556 -4.3088675 3.5224938 1.6964922 6.6922398 23.640207 -6.5415807 -11.925166 12.979674 -4.8522763 -6.3964624 -1.7291808 -7.483561 -3.3051066 17.211681 5.9587965 3.5548174 -5.793494 11.675317 8.0412855 15.765573 3.691918 13.396633 -3.9456375 8.559406 -13.355853 4.942658 0.4951849 7.272486 10.697498	1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) obtained by deprotonation of the phosphate group of 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol); major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol).
444718	-1.2486604 3.6197639 -0.74020064 -2.1361234 -0.3430425 -5.15232 -2.6135955 1.981572 -2.9809434 1.516887 2.4075398 -3.0999632 0.65570885 1.8435508 1.1891967 -1.1880195 0.55344045 0.23538488 -5.313174 2.7812395 -3.7245338 -2.0737815 -0.7363454 -3.9944313 -0.51346576 -0.048570722 0.37922972 2.6904004 -1.4828541 -2.7695694 -1.2807784 -1.8525045 0.9619266 1.0977721 -0.111741535 2.942263 1.4712887 1.4578096 -0.19657703 2.5131888 -2.5212636 0.8233996 1.4124511 -1.5608522 -3.2323544 -1.0532995 2.5367286 -0.48297623 -1.661406 2.4336798 3.688448 1.5353348 0.817855 2.0329752 -0.02823636 -0.42049012 -0.49642894 -1.2409447 -1.9347658 -0.19296704 -0.7350591 -1.3225112 1.0941215 2.247574 -1.0829692 2.279762 0.24120428 -0.55348474 -0.35894635 1.2727971 0.30235523 3.0735586 -1.9635761 0.753828 -1.2084023 -0.6861578 -1.5271578 2.0037682 1.0905211 3.256786 -0.31261805 -1.7610508 1.0548295 0.5116298 -0.5526104 -1.9653397 1.3646066 -0.13414566 3.7981963 -0.08953184 0.24166684 -3.1848688 -0.32603276 1.0573632 0.3594681 1.0385733 -0.7280052 -0.089905374 -4.7419505 -0.3114095 -0.032930184 -0.32161963 -2.8008864 -3.1343336 1.3813713 -0.019206628 -0.96233386 -0.5851366 0.69570774 0.5337384 -0.9535253 -3.5908484 -2.9730425 -0.8892555 1.7444094 -1.9845036 2.1250305 1.9247634 0.83061945 2.8186574 0.28660074 0.45325398 -3.2866523 -0.60539526 3.5569594 -3.137772 2.1755035 4.5889807 0.25990683 -0.68954074 4.1454477 1.2610761 -4.098875 1.5194844 3.6289878 1.1612775 -2.0160604 -2.7439256 3.0001998 0.67223835 -1.4433103 0.46901202 0.18866462 3.2656083 6.7877965 -5.353647 -0.48167777 0.6594449 -2.7080772 1.6495286 4.345627 -3.3354783 -6.3507743 1.1453941 -0.30540603 0.63177866 3.053742 1.0089202 1.9579662 -3.004462 -2.3664105 0.20743294 -1.4468948 -2.4784083 2.019647 -1.4623897 6.9937205 1.335367 -1.6341411 -0.9992934 -0.739827 1.2015252 3.0790625 -0.25198025 0.8719826 -2.262775 5.3522663 1.5497587 -5.1385803 -3.544204 4.5439954 -0.97562665 -4.5784836 0.7370051 3.3213336 1.6140153 -3.8096259 1.1527871 -0.028547943 1.005966 4.4820833 0.86721873 0.4303588 -3.0013742 -2.1216702 -0.24369128 1.7080601 1.3791867 -0.21109307 -1.238434 -1.1180717 -3.5594225 0.75511944 1.3526199 0.4075576 -0.31769496 1.0599974 -0.5880186 3.6108108 2.2279382 1.0358099 2.7711916 0.70977974 0.7540498 2.5931506 0.63162374 -4.0508533 0.36988375 1.6478233 -2.1634693 0.19753692 -2.2406368 -2.8482804 0.31761676 -5.2013907 0.61338454 1.6000447 0.7786376 -1.2878834 0.17789021 1.0721849 4.620564 0.24506822 -0.908927 -0.39126757 -0.59377915 -0.7815872 -0.13963239 -0.6457783 -0.6280712 -0.50203407 -1.3793157 -0.8566976 0.23639688 0.85422534 -2.2482655 0.2704258 -1.0311166 -3.3284059 1.5096118 1.8746778 3.6668375 0.46362346 0.51425207 -2.4464147 -0.38340038 2.9009025 -2.5004907 0.1070726 -1.7356942 -0.48862344 -2.1894522 -2.4394898 0.5012965 -2.6928992 -0.57512856 0.44521546 0.14230832 1.5673829 0.49078858 0.91500896 -0.5621598 0.25203624 3.9030728 5.783272 -0.95947444 0.419875 1.6294013 -0.8534944 -0.6048941 -3.595702 -2.9892287 -2.0673165 3.6443636 3.6351588 -1.1010333 2.3270226 -0.12700164 3.1089044 0.1365987 2.9356425 -0.23678607 3.489195 -2.4263568 -0.024036989 -2.6643302 0.42333424 -0.24844009 1.4870962 2.1697743	(S)-3-phenyllactic acid is the (S)-enantiomer of 3-phenyllactic acid. It is a (2S)-2-hydroxy monocarboxylic acid and a 3-phenyllactic acid. It is a conjugate acid of a (S)-3-phenyllactate. It is an enantiomer of a (R)-3-phenyllactic acid.
443963	-0.49812388 2.6349595 -0.82829493 -1.9722629 -2.7813938 -3.8083997 0.23378739 1.8928994 -1.3927393 0.36612824 1.601972 -3.0286849 0.54091465 -1.9906192 -1.3343499 -1.6902459 1.1472725 -0.06671047 -4.8474936 2.3158529 -3.1520574 -3.5454028 -1.0765567 -3.8016617 -1.8150642 1.1869904 0.8943469 2.4053974 -1.38107 -3.9586112 -2.0135972 -2.6553607 2.243833 4.8067226 0.9829369 3.3802671 -0.16530684 3.3289726 1.0986351 5.0069036 -2.9067514 -0.03628848 0.75431526 -1.5338595 -4.5054407 0.77477235 0.3144297 0.42769355 -2.356714 1.8376777 2.7192986 1.2234521 1.361214 3.1909785 2.6647456 1.8088688 -0.09687826 -0.36901832 -0.059093982 -1.1173415 0.026758298 -2.6240644 1.7799041 3.8418574 -2.9855132 1.6186446 2.992592 1.0478393 1.9895966 0.9173435 1.957341 4.3378954 -2.123743 -0.37565184 -1.5769244 -2.1995096 -1.6231298 0.38166156 0.8685565 2.822686 -2.2739027 -3.1234527 -0.5960839 2.698384 1.6845515 -3.0606768 -1.4875603 2.929068 3.0852118 0.10884683 -0.19834703 0.36611137 0.53713775 2.966196 -0.99153924 2.002532 0.8500618 -1.4431388 -2.2849782 -0.42083412 2.0429058 -0.24567422 -3.0508955 -2.9375794 -1.5785732 -0.38523158 -2.3518221 0.31674373 -0.8729246 2.4058034 -0.51606435 -1.6899397 -2.4989736 -0.40598524 -0.9999635 -0.12979458 0.81022507 2.185851 0.28645223 2.4535987 0.39616048 -0.12197103 -2.5625422 -1.4416208 -0.14324126 -2.0824678 4.106804 4.0727596 -0.6924877 0.48775256 3.3684268 -0.23421451 -3.8652427 2.588855 3.8468006 0.4180305 0.1598994 0.6835766 7.636228 -0.173455 -0.49061155 0.532782 0.20039521 3.1608078 4.628704 -6.3422704 -2.85079 3.1178281 -1.0577297 0.9629168 0.38294518 -0.92980224 -3.5125234 0.53276205 1.0123894 1.0210044 5.26703 2.421434 3.2111893 -0.9040181 -5.366748 0.7745615 -1.0432941 -2.2398698 -0.48184854 -3.8914337 6.2258377 2.6055944 -3.6536715 1.1385224 -0.40259665 1.5597806 1.8958504 0.57391787 -0.16635789 -1.3024049 5.5380406 2.9261653 -3.049305 -3.9107766 2.700643 -1.5149572 -4.2788477 1.8193729 2.9529817 2.3180962 -3.185165 1.1484772 1.169404 2.097212 4.255256 4.07343 1.9736753 -1.9299058 -1.0555856 0.15385634 3.4415047 1.5121346 0.5328705 -1.2525866 -3.6268334 0.03614188 1.5611717 3.1355453 -0.80292237 -1.3353128 1.5484589 0.84521323 1.8957804 2.0004778 0.16645882 1.0529971 1.1606685 -1.930555 4.3986764 -0.72447425 -4.411554 -1.9391675 3.7549107 0.91722196 0.25097078 2.2155952 -3.3145816 3.1148229 -5.324136 0.62359995 -1.4134194 2.1308825 -2.5664196 1.6251088 1.5280225 1.7673442 -2.8564456 -1.110101 1.0523701 1.0683 2.6722283 -0.07243853 -2.272581 -0.0102981925 -0.17959307 0.042672917 -1.2042526 1.2602339 -0.07279904 -3.725491 0.7104414 0.002539754 -3.5312343 -0.602238 4.1199427 0.7780452 -1.3808043 1.0896224 -0.8344527 -0.748986 3.3359597 -0.9874168 -0.103951685 -1.1454391 0.89055157 -3.3514175 0.06685246 -0.4092421 -0.4636359 -0.1509312 1.8318536 -1.5150971 2.293202 -3.273902 -1.4163495 0.4120538 2.592614 3.0913944 3.402707 1.2505963 -1.6182463 -1.0724131 -2.1847496 -1.1871145 -3.4546196 0.43447915 1.148261 -0.36896306 2.6412718 -0.56408006 -0.4444962 0.021565959 2.2808962 0.3995474 5.5759573 -1.1947217 2.7881777 -2.7478402 0.15666041 -2.7175834 0.9770046 0.18373956 3.6036274 1.8799642	2-chloro-3-oxoadipic acid is an oxo dicarboxylic acid that is adipic acid which is substituted by a chloro group at position 2 and by an oxo group at position 3. It has a role as a bacterial metabolite. It is an organochlorine compound and an oxo dicarboxylic acid. It derives from an adipic acid. It is a conjugate acid of a 2-chloro-3-oxoadipate.
32756	-2.0694585 5.564313 2.7240644 -1.267584 -0.75147086 -20.880497 1.5968925 1.018148 10.360719 5.177559 2.4375963 -4.748526 -8.430329 4.259196 4.990093 -4.97173 2.528666 -7.504925 -20.015394 10.748103 -8.534116 -13.967681 -9.8509445 -6.2228727 -7.1199727 1.1306971 3.1375687 6.2345653 -1.5503446 -4.5032606 -0.47465095 -3.1002817 2.1576805 9.810488 13.622235 1.7197876 -4.704597 9.270895 1.8168794 0.82527655 -8.821141 4.1072974 0.0478239 2.5682087 -3.7181091 0.06493733 1.380834 3.8089771 -3.9804988 18.059313 8.222981 -2.095201 10.96069 4.2046957 12.554624 1.7028697 -4.8687367 8.043689 -4.870345 -2.3089724 5.6842117 -5.7566156 -0.022667252 3.5736325 -7.9963803 1.6320779 5.43784 4.070337 0.77444696 -5.864838 2.2734475 3.3047843 -9.389922 1.7167742 -2.5021002 -7.9561496 -17.607103 9.933613 2.1538584 4.6692038 -7.9335647 -8.99058 -5.6119347 2.9522798 4.7353086 -3.1673608 4.3078833 4.8294225 7.1324425 -1.1068997 -1.2272929 0.39366272 -3.4907126 5.4930944 -3.2787368 -3.257445 11.032993 0.4625592 -0.93610007 -2.7048354 6.1965685 -1.2359385 -13.188764 -0.03103979 7.3163753 2.425269 -3.2547781 -2.4491553 1.8455405 4.2461476 -10.633644 4.9859395 3.2334116 -1.7348727 13.089751 -7.1763315 -2.0640035 4.9033985 8.475439 9.67887 10.068322 1.4761596 -10.287832 -7.1120872 7.3966227 -16.169876 16.057875 6.825945 -9.522066 7.3220778 1.2363648 2.8443425 -10.651701 15.18113 17.161684 4.01361 7.3571973 -4.0485497 14.974739 11.929758 -7.247477 -1.1883733 2.53674 4.2097034 21.018452 -7.051828 -6.3913198 14.699167 -8.982795 0.5128565 7.748596 1.9271102 -6.117569 -0.09473765 1.6885117 4.6556935 16.003387 6.4559507 16.034233 -3.2123585 -17.05114 1.5614344 -8.783268 0.854972 4.7445474 -5.1214733 23.847425 6.2969337 -12.906232 -0.35370684 8.852437 10.158139 8.147162 -0.864928 -2.5832906 0.47092313 13.188127 14.07537 -1.7665938 -2.5798645 -7.45141 5.3903656 -10.076775 0.4832582 0.4999532 -2.330317 1.3389987 -5.2805624 4.022677 0.4844915 8.1185465 6.823355 4.187394 7.1889243 -1.3765731 3.8709712 4.652241 1.4999828 0.6533881 0.754863 -2.2598624 -4.818366 7.027882 14.433793 4.4161415 0.86480904 -0.08038515 2.140201 1.5217857 9.427805 -0.7527168 -2.5810347 -7.240145 -2.2411342 -2.3211372 6.544337 -2.7420235 -2.4922252 2.5733404 -4.141045 -2.6769385 -1.026393 -3.8384578 8.779382 -3.8309798 -9.819395 -6.14487 4.331898 3.2790458 4.6241136 -0.25875467 5.7331405 1.6266396 1.9934121 -0.8134556 1.4620695 9.860931 -1.4128945 -11.985058 -5.18085 -1.0443212 -1.7377583 -1.7014048 -2.2750876 6.0844107 1.5458634 4.676534 -5.385698 -3.4373171 -2.684947 3.4082723 4.095966 -4.8511252 5.1068816 2.8137035 7.1616044 1.2183527 -13.660159 -3.4985037 2.924383 -4.281158 -6.0368156 3.2403293 -0.35050598 0.4703803 -4.3169346 4.224526 6.815084 9.174503 -0.28969184 1.0830218 0.036162727 3.1381195 5.794943 14.82203 10.181958 0.38155502 -6.6449747 6.550786 4.509732 -2.0788965 -2.7684612 0.71085024 1.4551996 11.452443 -9.791517 -2.5482483 -3.623274 11.884615 3.3033514 9.710181 -6.6247225 16.183765 -2.715781 2.7295644 -14.517008 -3.5088618 -3.7789447 9.952454 3.708727	Dermatan sulfate polyanion is the conjugate base of dermatan sulfate, obtained by deprotonation of carboxy and sulfate groups. It is a monocarboxylic acid anion, an organosulfate oxoanion and a polyanionic polymer. It is a conjugate base of a dermatan sulfate.
5280701	4.647763 6.6002994 1.2765996 -6.1089473 -1.905221 -5.5603337 -5.496461 3.0624275 -9.132176 6.796522 11.498525 -6.662465 5.481197 0.3665123 1.1314353 -5.282547 5.631778 4.890133 -11.317953 2.6778088 -1.376274 -3.5960824 0.045023963 -9.69844 -4.791993 4.4047346 4.1938334 10.965284 -5.631155 -7.0337834 -1.3096391 -4.710099 -2.5293117 5.322419 11.405819 7.333881 0.19618699 8.512629 1.1514752 6.4278846 1.2123468 -6.5618343 -0.9017159 -1.778631 -8.087568 3.6146517 -0.83800024 1.3156685 -3.0020769 2.7576842 7.39091 5.3857827 5.138914 6.327091 1.4262865 -4.457052 -1.8972595 0.21228531 1.7181141 -3.9698882 0.62087494 -7.9114995 -0.5301372 10.671117 1.9196608 1.5220975 2.1835344 0.050316527 5.629999 -7.978676 5.24029 -0.8331128 -5.4587593 1.3500701 -1.8184767 1.2270412 -4.5358057 7.0766745 3.84208 3.844399 -4.294573 -0.66049665 1.3750894 10.337593 2.2448807 -1.2790006 -3.4314015 -0.02751518 9.380876 -6.526065 2.441458 4.354286 7.1977453 -0.59511805 -1.7013818 -0.5838071 -0.26789147 -0.5172976 0.41389722 3.3234644 3.7163553 0.7471552 -5.5548778 -1.8891274 -6.9623847 6.0473213 -1.0812861 0.058394864 4.077881 6.308829 -3.8706863 1.2399458 -10.837745 -5.0721645 -1.1630815 1.1165175 -5.6230607 7.912437 5.195994 9.256913 11.823494 -0.21294318 3.2179682 -0.06910856 7.289821 -15.803521 8.486707 10.994181 -3.5411763 8.516507 9.068278 -6.4711885 -5.2167306 3.3316596 7.4165373 -4.049222 2.803545 0.27942538 12.666789 4.558304 -2.4780898 0.77142954 2.4506922 4.9282155 8.340878 -15.491386 -5.0401726 8.679879 -6.44235 -0.7221806 -1.2829064 -1.7190268 -9.087381 2.4096332 -0.968754 0.2615207 0.8491846 8.23985 13.767483 -2.9342473 -11.738287 5.984896 -0.67034197 -5.131683 8.653449 -0.1871363 3.5924816 10.775718 -4.250146 4.853632 0.37116373 8.311884 -0.51834244 4.1416707 -1.5760634 2.547278 11.933481 3.5280507 -6.947512 -5.6825366 2.8542752 0.7150973 -6.41617 0.1991295 7.0234823 2.9598806 -5.45238 -0.81938267 2.1538804 6.370507 3.2499747 10.696829 1.5905837 -2.3661149 2.5543857 5.2318144 7.299573 3.7975388 5.988369 2.2896936 -1.3998972 1.4687606 1.9662058 0.9918071 1.3473151 -5.4040136 1.7501322 -3.882947 3.5005715 -1.6638818 -3.2078714 3.2479968 7.3499913 -8.692303 5.629611 -4.270611 -0.96385676 -7.20928 6.377019 -3.2721248 -3.17993 10.400527 -7.185793 4.344798 -14.483564 5.4700413 -6.53814 0.17048195 -4.3550243 4.9908113 4.093477 2.139826 -1.7970037 -5.2312217 1.7338066 -0.17692411 7.9497685 -3.4846058 -6.82222 -5.973284 -2.9638667 -1.282988 1.1496758 -2.261269 -0.22593129 3.6355076 -1.4989898 0.517406 -4.314381 9.534014 8.108733 1.4802881 -1.6061046 1.2969354 2.6272047 -5.1018558 9.545667 -2.5457196 -7.7514105 -6.459957 4.281633 -6.4070177 -3.6738126 -3.7946894 1.4033698 2.941988 7.2351675 -4.146603 7.4559503 -2.9866102 -5.0748096 -2.2333903 2.1137068 3.4535089 -2.2529476 10.797757 -1.749591 1.83395 5.5663357 -4.336179 -8.334369 6.5137753 -2.9469826 0.922649 6.0691404 6.2970734 2.0013437 -3.3971992 6.79292 6.7920547 6.1777415 1.748136 3.854918 -0.4607132 2.7422645 -2.2998278 2.689625 1.2565359 3.034786 3.4729548	15-oxo-ETE is an oxoicosatetraenoic acid having (5Z,8Z,11Z,13E) double bond stereochemistry, and an oxo group in position 15. It has a role as a human metabolite. It derives from an icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of a 15-oxo-ETE(1-).
36326	0.4015713 2.5182183 -3.1238182 -2.7208068 -1.046262 -0.26118585 -2.7886143 2.437339 -2.388314 2.2106285 4.803738 -4.525839 2.471131 4.999945 2.531504 -1.7849667 2.6010695 -1.5053778 -6.043666 2.5184371 -1.9252236 -2.2808106 0.09680875 -2.368258 -0.28442347 -0.3562415 0.72517955 4.1526537 -1.9063531 -4.4257984 -0.052348215 0.039723605 1.3450676 3.5598855 0.8274149 3.8622499 0.5543116 1.9093184 0.2204212 0.07021636 -0.8276352 1.7334098 0.7641887 -2.9582322 -0.6504911 -0.5224016 4.7659597 -2.8303938 -0.02027145 2.9632766 3.368175 -1.0045943 1.595244 1.706929 0.50859344 -0.25483912 -1.8672237 -2.2475007 -2.1625757 0.040696457 0.72219825 -0.18949637 0.39927596 0.5842166 -2.0258868 1.6235039 0.1330647 2.0470958 -0.9989452 -0.08477017 1.6851127 1.0234324 -2.6746309 -0.69123054 -1.8040019 -0.09934442 -3.1891782 1.6529562 4.421967 4.2707977 0.3033393 -1.5040457 0.77381223 1.8899367 -0.82673025 -1.3560909 -0.14621328 -1.486254 3.7719982 -1.7655821 -1.9915297 -1.3996494 -0.14337121 1.1144158 0.8542018 1.6081122 1.6069204 0.23267816 -2.3178852 0.9667028 -0.8999728 -3.5788882 -2.8254797 -0.16946751 2.2188466 -0.36626345 0.2927457 -3.3115401 0.9179622 1.1639171 -3.154013 -0.20228045 -2.4045842 -2.0774086 1.6438477 -1.9034274 2.3742797 0.90672797 -0.7149191 3.0833468 0.99174637 -0.83515847 -0.65670574 -1.8581755 3.376493 -3.8113225 3.4794083 1.7700714 -0.17891891 2.080909 3.2717323 -0.005244881 -4.1129503 1.2599587 1.2723883 -0.06635456 -0.77303606 -2.223905 2.77084 4.1077237 -1.4478042 -1.0852753 -2.0196037 0.9803071 5.236013 -4.8113956 -1.7633253 2.2943041 -4.0347357 0.08564168 2.6377459 -2.362857 -6.0953035 1.188898 -0.029215094 -1.0981747 1.1890359 1.2139302 -0.0060740463 -4.015213 -1.2366647 -0.6497551 -3.3857126 -0.5771758 3.7854006 -1.4459591 3.4898968 3.8536391 -1.8268065 -1.741536 -0.32465503 0.2615208 3.0407562 0.0457744 0.7482347 -1.7596468 3.2221854 1.843866 -1.411295 -0.3521067 3.5792875 0.3681856 -1.3439941 -0.5053532 0.79267824 0.5958763 -4.0988407 1.5434395 -0.8527268 0.7164413 3.2452173 0.307828 -0.372137 -1.0804032 -2.0669074 -1.3442955 0.12908153 -1.6397297 0.81478876 -0.46233422 0.15193605 -4.0542045 1.1134725 1.6825662 -0.8593033 0.79915977 -0.3282854 -1.8291714 3.8312016 1.6594632 -1.3048515 4.5349236 1.5612272 1.4177719 1.9601723 0.5976144 -0.68842024 3.336511 -0.021627143 -1.3861498 0.72028 -3.382897 -4.102429 -0.99668515 -4.0023427 1.1995723 4.4036274 -2.4375746 0.31916094 -2.0530674 1.3428065 5.858586 0.49002147 -2.5457985 -1.3364636 -0.20428841 -2.1260543 0.12203225 0.9930663 -0.5508846 1.0190123 -2.9405546 -0.97948915 -0.26068425 -1.2718829 -1.1876976 2.2322946 0.08535563 -2.7059639 2.1115448 -0.53531724 3.4801552 3.6640801 0.080098614 -2.1799886 -0.026788667 1.9073402 -1.085756 0.464664 -3.3236296 0.25685903 -0.93388927 -3.3103492 1.0730141 -4.10871 0.7321063 0.109357156 0.8559002 -0.12242014 2.4184747 0.17823438 -1.1362134 0.8062115 3.0376952 3.150531 -5.0698504 2.5312297 4.3057637 2.0510046 0.13830855 -4.623333 -3.0192232 -2.5542853 3.9994721 3.0367837 -1.5909123 1.3354437 0.9257448 2.3586922 0.71777266 0.6793087 -0.3767599 2.8758523 -2.7247987 0.123697266 -2.7703118 0.18053174 2.641844 -0.5344317 1.232803	N'-(2,4-dimethylphenyl)-N-methylformamidine is a member of the class of formamidines that is N-methylimidoformamide in which the hydrogen attached to the nitrogen atom has been replaced by a 2,4-dimethylphenyl group. It is a metabolite of the insecticide amitraz. It has a role as a marine xenobiotic metabolite. It is a member of benzenes and a member of formamidines.
131708351	6.0469418 20.535593 4.024373 -7.7671566 7.525108 -25.207949 -2.7028337 15.76089 4.2247925 13.404285 14.964644 -16.672283 -0.8849653 9.114425 5.2737293 -8.687814 6.7433333 -1.0718769 -34.700844 14.50367 -21.355696 -18.570845 -18.71166 -17.975124 -16.909334 7.1185308 4.284092 19.823404 -8.299353 -15.141527 0.4496065 -0.8869916 2.4092042 16.994709 20.55944 8.804224 2.6936295 20.155663 -0.48820442 4.4075274 -12.489037 -0.15009254 -5.4201465 -8.565774 -21.396769 -0.5455798 7.2242317 1.1431444 -1.3641622 12.056789 20.794252 0.12668723 12.397853 11.912442 18.61477 -6.2561865 3.7381139 -0.95680743 -8.03447 -14.040068 3.95042 -14.900126 13.126021 19.653114 -4.706527 -0.08924651 6.2916913 1.6362586 5.5984325 4.0284057 0.08578986 7.5186462 -22.709656 10.012744 -1.1499206 2.9321196 -18.107079 11.104788 5.7503943 7.1937733 -10.021921 -8.748316 -1.1046939 10.995652 2.6683097 -3.827149 13.5721245 6.485202 19.356821 -10.952847 -4.323469 -0.88003695 7.672243 3.5896068 -5.801859 0.6879996 14.118693 -2.141049 6.6661863 4.2888317 10.81641 9.960631 -12.489134 -2.2076764 -2.4173348 -1.5698384 1.0704932 0.9020195 6.7087827 23.686504 -18.934715 -4.309901 -13.888358 -2.791728 13.494187 -3.200892 -2.6501086 3.4717155 14.19125 15.11372 18.753923 -0.086082704 -26.481024 -0.31971174 10.931475 -23.42152 30.35166 17.374077 -4.0911055 20.8885 15.984423 -0.048616797 -19.59677 20.604393 27.52383 -0.374722 7.66688 1.4161562 30.15919 15.858045 -3.3822455 -5.327906 3.7776484 17.207214 28.9176 -25.707054 -7.6936965 27.366953 -25.039062 4.790499 16.072485 -0.12961099 -25.747105 5.8421807 -7.990298 5.5695314 21.051403 22.730656 26.179094 -12.122211 -15.6125765 1.3207701 -23.361757 -11.744642 8.914284 -11.148602 31.840754 13.32365 -16.395372 -1.4366107 7.395749 14.633716 11.892615 -5.511305 0.38097197 -6.926727 27.076857 11.068298 -5.3677278 -7.845526 2.2031198 -2.5294678 -7.328975 -1.1978 17.414175 2.8877778 -2.4366589 -3.6197994 4.1553974 0.6088092 16.26357 14.663431 2.711302 -5.704808 -4.6226835 7.480935 2.7843328 -2.2911541 -1.5700413 -1.5973388 -8.881795 -10.530958 13.157802 17.236185 2.783456 2.2881198 2.870623 -3.7713747 12.46607 13.713053 3.975555 3.8334417 0.6577922 2.3388739 0.54098356 12.4537735 -6.831133 8.396596 14.046916 -2.0235646 -4.756584 -7.77016 -9.10453 9.386999 -20.124123 -9.542213 -7.5364213 2.3663802 0.20420653 -0.32938817 0.28893882 12.724044 -8.191845 -6.503431 0.5424175 2.138178 19.676435 -3.763129 -4.1934953 -5.2630186 5.1782646 0.7786517 0.02070719 -5.5952163 13.093888 -1.4426191 1.3014971 -9.789977 -5.1517363 -0.98061806 15.323629 8.048929 5.1991916 1.4685354 -2.6369648 7.451496 5.3451385 -21.166111 -6.300374 -2.5417204 -2.784734 -10.0491495 -5.130696 -3.3045757 8.261669 -2.7916105 9.252496 1.7585003 10.469378 -6.8027334 -0.48952243 4.1154013 12.77999 -2.1378818 23.056726 6.717982 -3.9246643 -13.259057 1.4230057 1.1647736 -0.17628434 -6.1728063 -8.337671 1.5047834 14.299537 -9.254748 -0.060622424 -6.988446 10.074637 -4.8114686 16.222027 -3.450162 16.580639 -7.438722 2.2107332 -20.661627 -2.0175068 8.490652 7.111122 8.489403	3-methylnonanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylnonanoic acid. It is a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 3-methylnonanoyl-CoA(4-).
86289060	3.6853704 10.037732 5.0261364 -10.769354 1.8398571 -6.9968476 -6.0359797 5.483521 -3.7204053 7.553908 8.15921 -8.69955 -1.3698478 1.1450415 -0.98146147 -5.2325478 2.5796964 5.6894827 -18.696243 4.5792007 -8.3623295 -7.928266 -5.185445 -18.52287 -8.798007 8.402004 0.6418153 18.401012 -7.881942 -8.826637 3.2276244 -6.660351 -2.3807538 9.246764 17.321789 5.9862566 -5.6508265 23.09922 -6.540442 4.7822165 -6.8944283 -9.051067 -0.16998896 -3.7668235 -12.796168 -1.309685 -0.3713532 4.9690056 -1.5596395 15.394751 10.472483 0.9046836 9.759074 3.675349 6.5347085 -8.48279 0.8535385 1.0274898 -1.1698532 -6.101444 -3.157351 -14.779097 1.9587454 19.104744 5.793891 -0.7171321 3.3268852 -4.788939 6.8670034 -4.123881 0.034248725 0.4786369 -6.9410925 8.737646 -4.2051373 1.1679811 -8.237318 16.510414 1.7686982 2.0686707 -12.412853 -4.126891 1.1030853 5.2775564 2.944023 -1.3704138 5.246514 6.3996077 24.723194 -9.657428 0.6938111 4.4298353 7.965028 -2.0588527 -2.5637672 -3.2372136 3.5364413 -3.6735208 7.530095 7.8813443 9.9666395 4.9434824 -9.620436 -4.1795993 -8.280168 7.368472 3.4436693 -0.44585913 4.2996674 16.15157 -10.160161 5.471294 -13.027611 -2.3456912 8.650974 -2.7050638 -6.3949604 6.19434 8.537933 15.445299 17.530745 6.0877028 -12.315484 -1.3113894 7.358497 -29.472157 17.643957 16.748585 -4.7043896 12.221564 15.334978 -10.451169 -9.91242 12.332158 15.961117 1.9901582 5.184593 3.7224863 23.160412 6.28938 -11.518357 4.2828245 0.5095568 7.3224306 18.868675 -23.217697 -7.7622676 21.096268 -15.270861 3.797219 7.2542143 2.7650924 -8.126243 3.8849192 -6.8402224 9.8179655 14.543135 18.347603 26.33111 -3.914682 -21.416412 -0.12958267 -11.186901 -9.682513 12.669831 0.11751635 16.26236 13.436563 -10.313741 11.742033 11.6716385 13.601457 1.4550179 -2.291901 -5.028815 -2.6713462 22.518877 11.2097225 -16.857273 -16.882076 -2.7671394 1.1629189 -10.672045 1.1426893 8.906174 6.4018965 2.0725663 0.080402076 6.657169 8.05626 5.490133 18.142775 -2.2205226 3.6203918 0.77229476 4.0502186 3.000244 8.9120245 6.9788475 4.03395 -10.079591 -0.428679 6.905128 12.261647 6.7778172 -8.71045 -1.7800481 -1.4111888 -3.1178076 4.088094 -6.4697294 -5.2134476 2.4968371 -16.098711 -2.0682864 2.45147 -7.0585976 -1.3511858 12.414152 -5.0755672 -2.8014297 7.439445 -9.018852 10.285557 -25.146774 -0.5624737 -9.325295 3.2246144 -4.4625816 6.470128 2.3869553 3.2974832 -4.2054515 -6.532738 0.92056024 1.0528396 18.897884 1.7508112 -12.092403 -1.8385352 1.5345992 -3.7694128 4.2122364 -5.7136126 9.856387 3.5803823 3.5971541 -4.708869 -5.8501077 8.780594 9.293326 -0.1125675 2.423175 2.5347924 4.160469 -4.0515184 9.147587 -17.211046 -10.153155 -4.6972837 0.49782124 -9.92254 -0.8568398 -7.3678665 12.589829 -2.8731675 3.25889 -4.459696 9.192103 -5.512556 -7.2576566 -3.2384472 4.2546315 0.7841506 12.767863 21.301477 -3.688539 -11.470835 8.966381 -1.4295772 -5.334087 -2.9080656 -5.113459 -3.7860193 15.644308 0.36189038 -0.57525086 -5.6013355 12.05778 8.7033615 7.8345413 2.3172915 15.053637 -2.233567 10.850644 -14.003811 2.7406816 -0.90671694 6.441762 8.749812	Polysorbate 80 is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by an oleoyl group. It has a role as a nonionic surfactant.
45266550	10.766175 20.831142 6.214285 -7.6854486 4.1271834 -22.154518 -5.788612 15.046816 4.983761 15.163815 18.600487 -13.967967 -2.7336519 9.534025 5.349728 -9.450768 8.926329 -1.066753 -29.362597 12.389267 -21.244434 -17.867931 -21.973673 -13.323471 -18.34651 8.011333 4.218303 18.951048 -7.386263 -15.5278845 -0.400003 -1.5189903 1.9917458 15.919377 21.031225 5.568445 3.8576503 18.308037 -0.42491555 4.62887 -16.680473 0.8581021 1.0072756 -8.476278 -15.435344 2.3419778 8.865776 -1.9628274 -6.9795613 6.501161 22.987583 -3.0624416 11.60626 8.993159 17.686947 -0.8270601 2.6558964 1.1143458 -10.45029 -11.073237 9.736343 -12.5644045 6.8962154 14.958147 -3.5634584 -1.3996079 7.4802356 3.398471 5.3831005 1.114187 -0.6025099 7.254739 -18.598158 5.3767223 0.24251905 1.1543002 -16.297262 10.460106 6.776337 7.5060463 -9.700115 -12.578254 -2.466582 9.6153755 3.9053469 -4.7231984 12.586828 6.8827953 18.735674 -9.426561 -3.0457327 -1.9426095 3.4166188 4.6643004 -9.23168 4.307827 12.853364 -2.47709 2.7063713 3.4371963 9.517203 4.189468 -12.433667 -0.8490661 -0.56315804 -2.9762008 -1.3292799 -4.78082 5.3838553 22.814201 -18.41016 -3.8413763 -8.588922 -1.7128472 19.00049 -0.98203385 -2.2149384 -2.2790089 14.181261 13.997662 16.922346 -2.102847 -26.056658 -1.3635334 13.111263 -23.525795 29.195353 14.414424 -1.281345 21.847355 10.952887 1.7213724 -21.020628 19.300917 26.691845 3.607213 9.41371 0.031004578 26.861282 16.351461 0.021758273 -6.7549815 4.887221 17.677029 24.180197 -21.464157 -6.556787 27.566023 -19.769669 3.4464371 12.319157 2.7050023 -22.484394 1.3187697 -4.6832843 4.5126753 18.26382 19.949446 21.844608 -11.191435 -12.762312 2.20417 -22.691622 -11.6042185 5.1954675 -13.745377 29.01199 11.828455 -18.368954 -2.742667 4.7989097 11.411679 11.533818 -8.418882 0.69031686 -6.5903883 20.239788 10.652308 0.48170078 -3.928227 0.774253 -0.5597875 -9.817803 -2.2149322 12.743043 -0.5159315 -2.5734565 -2.5266333 1.826639 -0.87057054 16.769735 13.790087 4.608672 -4.658293 -8.498222 5.2528486 4.589366 -5.348641 -3.0524664 -0.64855045 -7.1442857 -9.756696 11.604512 19.662252 4.4982433 5.979781 4.6038914 -2.4309127 12.73308 16.25229 3.623687 1.1510701 -2.1150615 2.8631043 1.396144 10.28981 -3.5684755 4.2267714 12.203634 2.86526 0.609198 -9.906391 -9.15677 4.787811 -14.3138075 -13.5209255 -4.664542 -0.98259914 1.4502485 -0.98473907 -3.9485238 10.895096 -3.8224902 -6.016114 2.2344513 3.965529 17.12392 -4.861642 -1.7535938 -7.5988693 6.5089917 -1.3260256 -5.1853876 -5.966723 9.36201 -2.404559 3.558379 -3.9610755 -4.387118 -2.7154868 15.33268 8.364824 7.2197804 0.6016065 -2.860702 10.682636 5.287398 -19.933931 -3.0467987 -5.910748 -4.38567 -6.6553555 -3.990025 -2.4353492 4.6487055 -5.692359 5.3738174 2.9821997 11.635876 -5.4947906 0.6686199 7.392821 13.133547 2.4542263 24.232922 2.4991796 -2.3633485 -13.620069 -2.7473726 1.0907845 0.070131764 -9.564092 -10.831049 0.4433106 12.421165 -11.770806 -3.3524218 -8.658718 9.272926 -4.013707 17.138735 -0.2066297 16.198744 -4.60608 2.7676125 -18.85452 -3.2280815 8.010555 6.112636 9.747632	(1-hydroxycyclohexyl)acetyl-CoA(4-) is tetraanion of (1-hydroxycyclohexyl)acetyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a (1-hydroxycyclohexyl)acetyl-CoA.
439197	-2.3044825 5.6396523 1.5454437 -3.2988818 -4.6829934 -10.302945 -0.3427762 -0.46760607 2.4642272 2.920676 2.941398 -2.9754245 -3.8973413 0.29669148 0.52818656 1.336241 3.388232 -3.550274 -11.800433 6.1366706 -3.9656284 -11.821806 -6.399971 -3.3191018 -2.508838 2.0188434 3.7863054 4.471296 -0.13284332 -5.9262266 2.3361645 -5.2336564 -0.2167722 6.033245 7.0967627 3.903258 -3.214036 5.7970605 -1.182568 2.0061076 -5.69058 3.9627638 2.6101356 -0.9235984 -3.1151497 0.5203567 -0.40196264 4.852871 -4.3251686 9.045402 5.5767756 -1.1137503 4.1598845 2.569024 5.1181564 2.7115173 0.4986255 8.7333765 -1.1654837 -2.2993283 4.884705 -5.1903977 3.4831967 7.539529 -5.176428 -0.6292962 6.13524 1.9942548 -0.49904627 -1.9769497 0.61307436 3.6194022 -7.7953024 -0.03084588 -0.24420309 -1.6501371 -5.953012 4.78745 2.034491 3.0214844 -6.946237 -4.905712 -1.9261423 3.8644214 4.7768855 -5.3184714 3.99647 1.7101551 7.2874684 0.1278977 0.420015 -1.5486197 -0.70701396 4.1164937 -1.22486 4.8631043 3.383269 0.5804907 -3.720743 -2.2368338 6.0741973 -1.9250827 -7.802572 -3.871621 4.579578 -0.74855494 -5.292671 2.980581 -0.70437413 4.7809553 -3.9830005 -0.67226636 -0.62755966 -0.91012466 8.601696 -4.968398 -2.9087489 4.608405 4.50715 4.58959 0.9483031 2.7182522 -5.814721 -1.237391 4.640948 -6.2177253 6.88611 8.352314 -5.7734256 4.8165507 0.5420634 5.8759813 -11.209082 7.7472496 11.830592 -1.0649077 0.2919533 -0.6455295 14.353751 5.6764703 -2.680948 -1.6194316 -0.13485396 4.4783044 9.238009 -9.4888315 -4.464092 7.9150057 -4.0379558 0.18471926 -0.13331552 3.2248719 -8.170896 3.44712 3.462284 1.5340673 10.141652 5.9710736 9.076645 -3.662083 -9.201216 -1.6758158 -5.129723 -1.6586022 0.68977344 -2.022199 13.346767 3.1403236 -7.024363 0.82522917 2.558025 5.762869 5.322227 -1.7148466 -3.3851204 0.8092431 11.936168 11.025069 -3.8577967 -3.1118362 -4.0214944 -2.4096239 -8.111331 4.2602754 2.0219376 0.7204648 -0.5571657 -0.44891793 3.564426 1.2270241 5.8221207 4.4886756 2.9970982 -0.47367793 2.0475156 4.077975 6.1156254 2.1353388 2.179348 0.22721267 -0.3607142 1.6095078 3.5512564 6.5303354 2.8912992 -0.77572 2.5650303 -0.9394534 1.9751787 3.4223156 4.7196426 -0.87741256 -2.2635317 -0.81301993 1.362309 3.760755 -3.255549 -1.3413615 4.377577 -0.49772435 0.5469159 1.8661388 -2.4213462 6.620996 -6.708543 -2.531044 -3.8793123 5.8865967 -2.0988677 5.140963 0.60458004 1.5372508 -1.2357435 0.06432849 1.904487 -1.3854775 2.354581 1.0252242 -7.9722843 -6.5200024 0.26720697 0.81495905 -1.6231389 -1.3964164 5.008629 -1.4828497 -1.8246117 -1.3941312 -3.4778743 -0.38220966 5.856496 1.6954321 -2.4232657 5.024689 1.2490339 1.0238097 2.506457 -4.022142 -1.3173976 2.1108775 -2.4373627 -4.4377775 0.6178026 -0.07731865 0.4208219 -1.0164278 4.547711 1.5852083 6.770555 -4.3145695 1.9878111 0.69709706 -2.7048109 1.9588464 7.368311 7.1137342 -2.6830478 -2.8818917 1.1480024 2.6513984 -2.769277 1.7148414 2.847775 1.4963608 5.6659636 -4.5052347 -4.363033 1.1605475 6.7584443 1.8050562 6.6528387 -7.561998 11.5467 -4.477031 -1.838002 -12.005554 -2.0243235 -2.2526119 6.2532125 4.3813396	N-acetylneuraminic acid is an N-acylneuraminic acid where the N-acyl group is specified as acetyl. It has a role as an antioxidant, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor, a bacterial metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a N-acetylneuraminate.
10329	0.3871375 2.6619723 -1.2475177 -0.56434375 0.50354284 -2.7651203 -4.0565057 0.80748683 -2.0268836 0.80350995 2.6402214 -1.8552274 -0.3043327 3.9133885 1.6613417 -0.2561823 1.7364916 0.93051827 -2.463927 2.5555522 -2.13103 -0.54717577 -1.706124 -1.7564255 -0.003305018 -0.32288456 -1.6450157 3.9979815 0.3587696 -1.1336174 0.77065283 -1.259053 1.6823589 1.148181 0.67864406 1.240164 1.299465 1.4332963 -0.8896471 -1.3233495 -2.6416678 0.8275954 2.613925 -1.1497797 0.022000015 -2.499496 3.5272343 -2.6138897 -0.7231502 0.7440042 2.4858403 -0.5613752 1.6396983 0.6689328 -1.5170628 0.6404736 -1.7701787 -1.0733508 -2.1622386 0.16074876 0.39571545 -0.45026195 -1.2400528 1.4922721 0.57746524 0.7337336 -0.31028306 0.27622032 -0.47887546 0.26407617 -0.33062372 0.82942855 0.8275834 -0.25784653 0.7007093 -1.0475949 -1.546044 4.4464993 2.8817463 2.0017843 0.5647659 -1.34137 0.6853341 0.98904175 -0.47809136 -1.9967606 1.0107105 -3.064311 5.312951 -1.4921081 -0.007948432 -2.9561255 -1.3967122 -0.32051417 -0.90697706 1.1023947 -1.6318063 -0.07575544 -2.8340855 -0.24775544 -0.6533037 -3.1318934 -2.436892 -1.9245118 2.56059 1.3536525 -0.5587543 -2.204201 0.9396949 0.92453146 -0.9039445 -1.5666325 -0.6651303 -0.5792824 3.8492527 -2.3442879 0.52976215 0.38652018 1.1297028 2.4881299 0.22751534 0.6740081 -1.6015768 0.28798485 4.017416 -3.7553322 1.9317517 2.6312656 -0.027950361 0.9688082 1.2532539 0.9146999 -3.7018511 0.70312244 2.9542344 2.3907204 0.14597431 -1.6227988 -0.16659579 2.088402 -0.43898073 0.25652906 0.7976415 2.3361566 2.1991613 -1.6088216 -0.93963623 0.45347843 -2.6396801 0.3971715 2.3514004 -2.6729956 -3.9230793 0.78943545 -0.8388219 -0.30596304 1.279777 -1.2482669 0.31206983 -3.100902 -0.70843744 -0.56603575 -1.8399758 -1.773818 1.1169732 -1.0239651 3.5514183 1.5474066 -0.5177871 -1.9457618 -1.1010253 -0.36395007 2.1860738 -0.58494335 0.4452255 -1.2956792 0.30241573 0.3760019 -2.6571286 0.8644453 2.5808485 0.5347352 -2.9019108 -0.33570707 1.9238507 0.7110575 -2.0855753 0.6180231 -1.0715263 0.5760811 3.1032596 -1.621607 0.26172787 -0.7877568 -2.618411 -0.9496952 2.6616383 -0.1285229 -0.2950309 0.23810878 1.5810554 -3.0616517 1.3146001 1.6566298 1.4879308 0.60267556 0.3362673 -0.9470958 1.3602957 1.5379452 -0.12843211 1.9241172 0.59498036 -0.56647515 2.593492 0.5645684 -0.4192371 -0.48287115 -1.9696505 -0.98108655 2.7593484 -3.5608954 -2.758425 -2.1982274 -2.0037115 -0.8180812 2.2928452 -1.1033218 0.34201485 -1.4345143 1.029538 2.0467129 2.495271 0.070767194 -0.46132213 0.5020325 -1.7571893 1.2926359 -0.6259191 -1.0384877 -0.5756694 -3.9972668 -3.2804794 0.9471554 -1.0030854 -1.588693 2.087875 0.29001552 -2.9716434 0.10471414 0.9310948 3.3501294 2.9812088 -0.19745508 -1.8934242 0.026161425 2.2763667 -1.8897365 -0.5196576 -3.2076664 -1.8009984 -0.9043576 -2.2732697 1.4464457 -4.2894197 -1.8874831 -1.9988477 0.19116232 0.6330107 2.710496 0.37547034 -1.1908044 0.5228323 3.3994339 4.48292 -2.7968464 1.0948495 1.7946453 -2.0700831 -1.1587124 -4.7223186 -3.127678 -2.682645 3.630992 1.3742565 -2.3192496 0.77066386 -1.0815412 2.414766 0.15824887 0.37535667 0.53472 2.9340432 -0.8541914 1.1235702 -3.0594835 0.30354416 -0.8783893 -0.32481816 2.9179742	2,3-dihydrobenzofuran is a member of the class of 1-benzofurans that is the 2,3-dihydroderivative of benzofuran. It has a role as a metabolite.
9543810	4.592408 8.144725 4.7428274 -15.030973 3.8749063 -9.89199 -5.7334027 11.774326 -10.314202 5.9322104 10.967084 -16.12978 2.128648 -8.418542 -4.7960744 -8.056619 -3.308295 12.129038 -17.627968 -2.2734861 -10.522681 -5.7022834 1.82482 -25.888752 -3.8813262 14.843157 0.33387408 15.817765 -11.956854 -10.150173 2.8962321 -10.66047 -2.6935172 10.649455 12.812514 10.896285 -11.52086 28.836573 -3.7730627 14.749446 -5.8927755 -18.048584 -1.4473549 -5.8285766 -20.026186 -1.7284397 -6.241326 8.229939 -1.7360861 14.352795 14.4643345 7.869863 11.027919 10.794371 9.78615 -15.065212 3.9243631 -3.3438172 0.67488843 -5.441556 -4.8856807 -21.86513 1.9508958 25.064692 12.468429 1.47672 -1.5450218 -2.7205033 7.8583384 -2.9631367 -1.7916374 -3.6309505 -8.929148 13.021332 -4.8794875 0.12962046 -2.1943738 12.180645 2.2637856 3.1629136 -14.239827 -3.9396455 0.30761206 13.540985 5.3563457 0.059822667 8.091649 7.800841 24.74609 -12.520201 6.16308 13.388934 10.936636 -2.0267863 2.0009756 -2.747448 4.4189825 -0.89168763 11.824216 15.357798 11.380396 9.439692 -9.89464 -1.3219991 -19.386272 10.379787 4.4306383 2.8291903 6.8168488 18.762161 -8.333083 12.004724 -15.528323 -3.1675334 2.9810212 -1.1169002 -3.4220846 7.601399 12.266422 18.018677 22.948132 7.7551303 -14.91143 -2.254182 7.591047 -29.134153 14.215682 21.454391 4.730792 12.626958 22.951935 -14.118721 -7.7925014 9.6714945 14.582433 -4.258143 9.430715 7.3278723 26.887402 -0.8792885 -15.128848 2.5042603 0.18494335 9.183389 22.972597 -30.512568 -10.566094 22.48161 -16.284348 3.7104173 7.579649 0.7232162 -12.73756 5.4385185 -11.676189 8.231977 13.157215 21.783676 30.578896 -1.4453099 -20.535 3.536286 -12.258642 -15.39199 15.0668745 2.6535208 13.267448 19.10375 -10.1222315 15.974822 9.759902 17.459007 -3.8101635 2.1468284 -5.69175 -1.810408 27.959282 10.753675 -26.338644 -26.860378 2.724097 2.4195168 -9.847249 3.621121 14.188165 9.379019 -3.8945363 2.386704 11.073702 18.34213 4.750377 26.331797 -5.8917637 -0.44216543 -1.7794883 1.6272005 2.4065504 15.207497 10.567002 3.7854686 -15.216813 -2.4223235 7.2403173 8.233059 3.9925947 -16.200796 2.0174294 1.4196929 -0.6686977 2.8192494 -9.738341 -2.4765732 11.217408 -18.942497 -0.16035545 -1.4078046 -15.186951 -3.7833655 19.233778 -7.0070324 -7.119079 12.270522 -11.451121 10.623644 -37.26001 4.9735904 -10.105793 1.5790066 -14.139489 15.040459 1.097963 4.59509 -12.344517 -10.794633 1.786738 2.3868203 24.501806 1.5042248 -9.516896 3.1320999 -1.8251212 -6.645955 7.348508 -5.2604294 6.831329 6.7625732 6.002142 -5.2548175 -7.9279714 15.274902 12.042619 -2.7277486 -3.614777 2.226765 3.6087198 -6.2851195 11.771913 -16.209867 -13.687667 -8.319091 3.0371232 -12.272177 0.47547734 -9.235885 12.600853 -1.300359 -0.16959359 -13.777205 15.314449 -6.973094 -11.205368 -8.113195 3.4958248 5.621769 2.1725483 23.898186 -9.615522 -10.829953 15.160981 -8.506461 -10.616589 -2.9703178 -6.601519 -5.739343 17.57084 8.782244 4.1383104 -3.1918604 12.827547 10.862439 17.631123 5.2731175 13.049415 -0.14172935 8.345084 -16.198853 11.989048 -2.1800206 9.038137 11.6236725	1-octadecanoyl-2-docosanoyl-sn-glycerol is a diacylglycerol 40:0 in which the acyl groups at positions 1 and 2 are octadecanoyl and docosanoyl respectively. It is a diacylglycerol 40:0 and a 1,2-diacyl-sn-glycerol. It derives from an octadecanoic acid and a docosanoic acid.
440740	-2.3983257 3.8205378 -1.2692987 -1.0387567 -1.0218068 -7.1287913 -3.3577707 1.3972787 -3.2162561 0.79605997 1.9451994 -3.6694367 1.9649653 2.3150444 1.8478199 -0.76741683 1.1101804 1.3123375 -6.7978916 4.023128 -3.8513343 -2.380394 0.45207173 -5.1336765 -1.3499075 -1.137695 0.12358798 5.3305163 -2.6086612 -3.6599627 -2.6485338 -2.10698 1.7370367 2.2045028 1.1026006 4.137954 1.5235082 2.3480432 -0.737985 3.8384006 -1.4088877 1.8247828 0.48181194 -2.206633 -2.4870872 -1.3459095 4.333892 -0.61584103 -0.8784658 2.163262 4.9112864 1.0697342 1.7979387 2.0407794 -0.5828581 -1.5805136 -0.90339184 -3.1374424 -2.4279888 -0.75514054 -2.1511493 -0.5491574 0.68541795 2.1842403 -3.627221 2.8733914 -0.22891727 1.0959196 0.2010026 1.0532405 0.49551445 5.470596 -2.9403877 -0.6377021 -2.003644 -1.2820582 -4.2571507 1.9870918 2.889094 7.02077 0.7763294 -1.2820222 0.18513276 2.2239695 -1.1326694 -2.5862737 1.3022054 -0.9166161 3.5189557 0.237857 -1.441394 -2.9337559 -0.9771944 2.8443377 0.069921404 2.401128 -0.7216345 -0.38071758 -6.185461 -1.2714772 -1.5258832 -2.0187442 -3.9474645 -3.2827551 2.1267195 -1.309169 -0.5769241 -3.052785 -0.71122664 1.9002326 0.550737 -6.068061 -4.4131403 -0.6254072 4.351655 -3.2519643 4.0185757 2.9990816 1.1739846 4.587194 0.63513887 -1.0093565 -4.1484942 -0.44532812 4.0499296 -4.256472 4.7766266 5.192172 0.50555515 1.242893 5.9583483 -0.5481946 -6.9707117 1.9271032 5.3158917 1.9195933 -2.3739333 -4.275068 3.542774 4.282314 -3.1187973 -0.37948334 -0.91948825 3.974217 7.832601 -6.1532702 -0.9875912 0.5225825 -3.4044278 2.5815756 3.964024 -1.9100294 -9.433033 1.0850518 1.3883402 -0.5820404 4.4652257 -0.38672137 1.5821229 -5.2633586 -1.9004685 1.47025 -1.4034294 -4.1148643 1.3045338 -4.415538 6.624419 2.9054754 -2.3537924 -2.3471382 -2.874505 0.49446967 3.9210434 -0.56603396 1.9742864 -2.97911 3.2977877 2.3003402 -4.0469418 -3.7179062 7.1193023 -1.8074564 -3.8394868 -0.06028101 4.160285 -0.5525032 -6.0356216 3.0086308 -1.0389638 0.66606057 7.017715 0.7899249 1.0599221 -2.7377236 -3.6771395 -0.086155206 4.991618 0.074155465 -1.0538872 -1.72461 -0.29138806 -5.8535275 2.5351877 1.9336158 -0.8369007 0.88292086 2.3330662 -0.387759 5.2329073 3.2876072 0.19674824 4.5648084 0.4004205 0.23392764 5.632601 0.63944566 -3.2551525 1.2133301 0.2584285 -1.6664206 1.0265007 -3.0603786 -3.829343 -1.7000501 -7.02631 1.0029182 1.7119956 -0.06111324 0.20076527 -0.262734 1.4034353 5.595904 -0.07321783 -1.0806193 -0.0484934 -0.5810955 -0.28676373 -0.31888485 -0.09066416 -0.6926899 0.76851857 -1.9575703 -1.8049948 -0.117935084 0.16980834 -3.486943 0.28346246 1.161251 -3.5171854 1.9533987 3.344227 3.5732346 0.7352362 -0.04280907 -4.4714756 0.04291768 2.6994174 -3.9132137 2.189134 -1.8748984 -0.46258083 -2.2832217 -4.0059614 0.7194927 -4.4177995 0.5765327 0.81963015 0.5096868 1.3223034 0.33252558 1.2984254 -1.3978989 0.45027345 6.6487303 7.0383415 -2.8059099 2.6088202 2.219404 -1.7270088 -2.1880357 -4.454883 -3.915936 -2.9235427 3.392093 2.0069666 -2.979945 2.172036 0.5706871 3.1995654 -1.2133172 3.9600527 0.9440926 4.421384 -4.0111194 -0.06414957 -2.2742362 -0.21250296 -0.014471799 2.6935248 2.5446432	3-(indol-3-yl)-2-oxobutyric acid is a 2-oxo monocarboxylic acid that is 2-oxobutyric acid which is substituted at position 3 by an indol-3-yl group. It is an indol-3-yl carboxylic acid and a 2-oxo monocarboxylic acid. It derives from a butyric acid.
136273293	24.25198 69.32699 -10.819113 0.8554203 18.206121 -80.52 -25.83505 49.34849 45.880447 28.842909 34.852234 -56.330643 -11.964728 76.76435 13.142838 -9.857191 26.28179 -0.5098321 -116.2469 51.692364 -40.972244 -44.129463 -65.36456 -24.152195 -47.634823 -0.15072864 -14.504986 50.636417 -3.7053766 -45.71942 7.711433 12.125577 17.432255 34.69478 68.56469 3.926325 8.996046 36.966908 2.6858675 -34.169834 -26.425295 26.876125 -3.9733412 -17.906738 -42.762043 -4.1326513 18.131489 5.1662736 8.538451 22.993034 49.9806 -26.891542 25.45786 30.318594 35.840755 -23.52126 -13.412076 -22.662783 -42.227245 -25.937214 11.3105755 -12.487268 20.995432 41.152584 -31.418903 -6.180354 5.0426517 24.867085 15.076237 1.5449121 4.480209 12.437257 -55.361107 16.155756 -5.5685563 5.720231 -58.389366 55.84068 26.093481 27.349438 -20.390985 -41.837048 17.62496 26.62842 -16.407206 -5.66731 51.414196 15.501421 44.90439 -47.831696 -14.598029 -15.24843 14.713435 0.97275525 -26.632261 2.9099953 33.318256 -16.084206 2.6699266 -11.915703 8.233952 1.0058458 -59.837994 -5.61339 35.634113 -2.8834343 25.25602 -17.39569 5.799339 56.469933 -42.19272 -9.729168 -12.166807 -13.887948 71.76229 -20.246878 1.3806567 0.4802431 58.395535 34.914787 52.710667 -9.847224 -97.647064 -8.690386 51.535625 -59.853577 94.471466 35.01586 -12.858349 54.79712 26.714981 14.489729 -71.19622 62.38034 103.472595 10.009969 42.475506 3.0808787 55.024006 70.25392 12.286986 -17.179493 12.2704 38.512894 88.24326 -19.43532 -25.372076 89.111565 -67.51158 11.038785 60.52815 7.8584166 -97.09808 -8.896477 -19.319649 22.927944 76.23289 56.03573 51.9355 -40.56472 -36.18802 -16.979836 -93.2755 -17.319448 10.296313 -48.687096 118.12209 35.059612 -35.321495 -16.960293 22.20603 -3.8051634 54.63632 -31.330929 12.071282 -14.625071 52.023422 13.12941 29.651207 32.203396 -10.49162 2.5871363 -7.5831413 -18.226572 49.35267 -18.609734 -0.5559383 -21.482975 7.160408 -28.407885 60.08873 6.2665977 0.38342878 -9.097093 -24.526213 33.469482 -9.084159 -28.915241 -17.479805 1.3227162 1.0093417 -36.17734 31.956114 43.152527 36.44187 23.658787 10.308903 -41.16818 34.242916 36.05419 22.736647 23.1975 -10.57016 42.884342 -3.094576 44.19899 16.931269 30.200912 4.103458 -25.782728 -13.283262 -89.2297 -25.77551 11.956529 -42.43739 -46.996284 -22.339718 -29.838598 22.748203 -27.9213 3.9861567 34.17147 4.5890985 6.920442 -18.681957 7.4091997 52.454453 -3.106789 -5.2288094 -22.760443 11.910084 -42.442314 -28.797367 -2.7655873 22.433073 -11.647511 13.6525345 -25.446089 -5.6013417 -11.708322 34.94341 29.435081 20.525644 1.126529 4.578318 46.608074 -5.468943 -78.17253 -23.372982 -13.058689 -23.215014 -14.259779 -21.418497 18.61653 -2.5021598 -21.911613 9.106712 6.7465982 3.97086 6.560791 8.859189 28.91895 27.641151 -22.292656 77.05917 16.320627 25.152716 -41.997513 -3.3841512 9.3973 17.6032 -44.46147 -14.541438 7.614971 18.064852 -56.81086 -10.123187 -31.326588 18.556347 -22.062523 2.0158048 -25.96427 67.107025 -22.30689 5.6333756 -44.327854 -16.99007 9.436672 -3.5126586 20.75129	5'-CTGC-3' dsDNA oligonucleotide is a double-stranded DNA fragment consisting of a 5'-CTGC-3' strand antiparallel to a 3'-GACG-5' strand. It contains a 5'-CTGC-3' and a 5'-GCAG-3'.
24755553	-3.1933236 9.481813 -3.0362332 -8.49698 3.3657248 -11.707229 -11.966863 3.2788448 -6.5390906 0.21695212 11.097133 -9.446098 1.8434173 8.681593 4.7648916 -2.547794 2.4644809 0.87053776 -15.766946 8.500706 -9.029956 -3.292192 1.4288546 -10.9442 -0.42901447 -2.4171765 -1.1559987 10.722237 -2.4971135 -6.6923184 -1.4395361 -4.1330037 6.0186243 6.676908 -1.6475742 8.492057 4.3051076 3.4420762 2.476732 1.4789354 -4.848669 3.1639373 1.7525371 -7.7893653 -4.468793 -7.3274326 11.34683 -7.3517265 -1.8928928 6.647516 11.169483 2.5181224 6.366663 5.749252 0.42548573 -0.027885448 -4.863102 -6.9072213 -9.376694 -0.07188712 -2.2551663 0.295999 0.3784912 5.125412 -3.6904202 4.4466 0.25985622 1.946842 -1.0495572 6.1440854 0.05926606 6.594889 -4.2637677 1.5048018 -5.302132 -0.18494727 -6.5631933 8.576669 9.208011 12.49569 1.3988342 -6.3814797 1.2557982 -0.4786726 -1.61327 -2.9089417 0.4788698 -1.0527248 12.031206 -1.369981 -2.7659357 -9.639936 -0.95425534 4.699604 1.7055256 2.7231145 -0.4565475 0.64148057 -10.862638 1.1241689 -1.1139537 -4.2110944 -9.230622 -5.9039183 4.2790594 0.80627275 0.88143516 -7.7505574 1.4873823 4.4768486 -4.460289 -9.532008 -8.826545 -2.8436923 8.098916 -5.784876 6.910764 4.708347 0.24840397 6.3118153 3.7716656 -5.0425863 -8.527847 -2.7690518 13.080256 -9.622669 9.843471 9.3937645 1.0803553 1.0211556 9.665444 0.51514715 -13.779247 7.983391 9.673781 5.559094 -4.8216043 -7.886873 4.0534124 5.707163 -2.2311568 -1.9525772 -1.4513913 5.216638 15.158619 -13.063911 -2.185853 3.8190506 -11.38184 2.2111995 13.8414755 -6.419114 -16.48876 3.404815 -1.8724694 -0.097361 7.0495715 -0.012631714 0.9934468 -12.119267 -3.4779093 -2.5557263 -7.4617662 -5.4259124 7.9652395 -7.668833 19.235153 7.2386556 -7.0724125 -4.609676 -1.5447695 -1.0724905 10.659405 -1.3663852 5.815686 -7.9407673 8.977016 -1.3336642 -10.8631525 -3.5489511 12.591992 0.23197809 -7.184389 -0.9987387 8.419634 2.1487386 -12.710611 6.2167945 -2.5482948 1.1262473 13.996821 -1.9986314 -0.89296395 -6.2044716 -8.88746 -5.13709 5.135767 -1.7037019 -1.3998343 -2.755144 1.3057152 -15.305041 3.735005 4.94934 0.60863036 1.6094694 0.5901434 -0.38524628 11.18592 5.1417265 -4.901324 10.476054 4.912632 3.5323956 7.75642 4.9470897 -7.5883317 4.3469133 -1.4495971 -2.8079286 6.5908456 -14.127708 -11.541561 -3.7893407 -11.924729 1.8781819 10.762611 -6.408253 1.317824 -3.8424685 5.350576 15.199492 0.961374 -5.112821 -3.1771917 2.4440322 -1.2002583 1.1777487 0.18796855 3.3611307 2.0420418 -7.768243 -3.2308881 0.5324883 -2.266227 -4.9194317 6.149757 0.34589934 -9.372396 3.6075888 2.1222334 9.463411 7.465984 -3.213231 -9.391037 -0.434999 7.214691 -5.3121367 3.3037765 -9.407163 -1.7872059 -4.194132 -7.6161175 6.104626 -8.706955 -1.7410429 -5.147781 3.419197 2.552342 6.0069623 3.7252667 -4.608783 3.92556 13.414131 18.315052 -10.11429 5.1307344 8.523319 -1.3813422 -0.30562422 -13.43128 -11.3349285 -8.71133 12.826722 6.0066504 -0.7536151 9.379493 -2.9519134 5.784678 -5.2452106 5.3838487 3.4445384 8.987982 -7.4216056 4.0802126 -5.785176 2.1731124 3.3306031 0.021568568 6.517864	Methyl N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alaninate is a non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine. It is a dichlorobenzene, a non-proteinogenic amino acid derivative, a member of quinolines and an aromatic ether. It derives from a N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine.
9818312	1.6921057 3.5824683 1.5843315 -4.271608 1.8300489 -4.922513 -0.9633907 5.295817 -1.8247707 3.1432624 1.8649614 -8.259723 -1.6887736 -1.6332041 -1.1550097 -4.7815266 -0.7106595 3.0905094 -9.503895 0.701771 -4.2259636 -5.1156406 -3.0652504 -10.719679 -2.9625874 7.768894 0.82130355 7.5907435 -4.2074385 -5.7510614 0.6948219 -3.431477 0.47603345 5.752834 6.650582 3.4068723 -5.767935 12.308543 -1.6369681 5.067758 -4.000703 -4.58078 0.9663651 -0.65268946 -8.772192 0.52477217 -2.1312795 3.6116161 -0.19808775 7.5114355 4.403236 2.298112 5.119245 4.90588 4.5569477 -4.668065 0.7909279 -0.44486338 0.44871476 -2.6419475 -0.11599076 -8.679557 1.1402498 9.208542 3.3993206 -1.3519838 0.2601794 0.50339234 2.7727342 -3.313429 0.35884553 -0.0019856794 -3.994584 4.642858 -0.6638345 -1.8196642 -2.253673 6.1816816 0.24179938 0.88038814 -5.338477 -3.4888687 -0.69766045 4.86479 2.4153123 -0.06609592 3.638114 2.876479 8.972733 -5.4643226 1.3050965 5.7754183 4.9219165 -0.9554372 0.4138759 -1.8942701 1.8620846 -0.25879592 2.896125 4.8430395 4.16413 2.8183963 -6.63718 -0.6506289 -5.3037453 4.8675613 1.3769888 1.583986 3.7883523 7.5903616 -3.6619802 5.543729 -5.539102 -2.3648336 2.9901614 -2.508088 -0.37741965 2.678548 4.5674515 9.490598 8.978425 3.956441 -7.9012218 -0.9095235 2.9526746 -12.659806 7.533805 8.233244 -0.84827834 5.217276 8.708987 -5.3717604 -4.6392035 4.923723 8.353822 -0.94232655 4.8913665 3.1230133 12.805504 1.5769587 -6.548475 0.89998657 0.924435 5.679827 10.806889 -11.60514 -5.9642606 10.571517 -7.555529 2.3768735 4.0627756 -0.13841058 -6.6431513 1.9639207 -4.4291396 4.5802436 7.6720166 9.684043 13.818844 -1.2090222 -10.91357 1.0581574 -5.737599 -6.206069 6.014165 0.009451747 8.8514385 8.056129 -4.2956686 5.8123865 3.4130826 6.3701096 1.0224969 -0.15545458 -3.2396126 -0.47574705 11.3716345 6.120939 -8.72269 -9.553228 -0.042874813 0.71184975 -5.4408975 0.8797432 5.9102473 3.538289 -0.8845198 -0.8825149 4.5821204 6.504662 3.3977253 9.968646 -2.498877 1.2600247 -1.2244904 3.2995307 0.5007925 5.6607633 4.7192254 1.4052271 -6.7027025 -1.4307498 3.2877376 5.828539 1.6311867 -7.1521497 0.07296105 -0.0050894674 -0.48222706 1.3272288 -1.9577206 -0.53588784 2.649277 -8.87049 0.70537364 -0.7887479 -6.512625 -1.9830695 7.3173 -4.1403527 -2.5527954 3.7613566 -4.663249 6.002097 -14.025639 -0.12979963 -5.5755258 1.3321977 -4.0306907 6.115121 -0.39026466 1.0637622 -4.051694 -3.0336907 -0.830393 0.7707814 10.7793 0.75732857 -4.9127374 -0.6347742 -1.0272979 -3.552233 0.5625597 -1.2297248 3.6931977 2.1943347 3.0066695 -2.851149 -3.3657122 4.6556506 6.3328137 0.029155776 -2.747559 2.824528 1.9363521 -0.4782583 5.6125493 -8.665025 -7.6719046 -4.89293 -0.35020524 -6.8897285 0.07483192 -2.1037567 3.582795 -0.8369584 2.2887425 -5.359854 6.8522086 -2.9402325 -5.155397 -1.2773741 2.7328684 1.7237188 3.457314 10.278305 -3.0130434 -5.2888126 4.500196 -3.0137808 -4.216632 -1.6147596 -0.906093 -3.2467813 7.469581 -0.41800523 -0.51374525 -1.0280669 8.356927 4.5967674 6.9691854 0.48791814 7.0274935 0.43974027 3.4370947 -7.5688953 4.7744145 -0.9933905 4.8943686 6.349874	9,10-epoxy-18-hydroxyoctadecanoic acid is an epoxy fatty acid that is 9,10-epoxyoctadecanoic acid (9,10-epoxystearic acid) carrying an additional hydroxy substituent at position 18. It has a role as a plant metabolite. It is an epoxy fatty acid, an omega-hydroxy fatty acid and a hydroxyoctadecanoic acid. It derives from a 9,10-epoxyoctadecanoic acid. It is a conjugate acid of a 9,10-epoxy-18-hydroxyoctadecanoate.
5281649	-3.136805 1.2638121 -1.3308167 -3.22396 0.50693774 -8.27386 -4.8631215 3.433147 0.4100529 0.8267913 8.449642 -9.388029 1.2375457 12.317094 9.173534 0.01822488 6.445774 0.81378496 -12.880125 4.9141197 -4.2494044 -7.3733354 1.5501812 -6.04076 3.6138918 -0.32570702 -1.2356756 7.4880877 -3.7528071 -2.2818413 -1.0852379 -1.3885503 4.8876143 4.4691334 0.33072978 3.9230397 0.4078344 2.0865033 2.1852095 -2.7539842 -1.863316 0.023156255 -1.8234549 -8.215485 3.4484985 -1.1118176 9.407147 -3.865695 3.211708 10.129155 6.3353925 -0.25936282 2.5096922 4.561892 -2.2090974 3.4765875 -8.893591 -3.9512067 -2.6443756 -1.1821548 -4.111063 -4.075138 -1.7340336 0.6023089 -0.7407743 -2.6422975 1.9758377 3.1600935 -2.4667315 6.056362 5.845538 -2.0689023 -0.46338427 0.75040317 -3.531876 -6.215542 -8.023426 11.835909 9.122146 7.9042554 1.5529337 -4.7937884 -0.21407989 0.32645965 1.8608761 -1.1704729 -0.35489345 -2.6180434 10.833697 -4.521531 -0.8491399 -7.233821 -1.4085786 -0.58606136 2.6634328 0.9778488 1.5561142 1.0799049 -5.7431235 0.5558003 0.28469592 -8.607548 -8.593818 -1.5613577 6.29419 1.2628067 -1.1659889 -3.587036 2.6814861 -3.333147 -5.5190725 -1.4357982 -1.211441 0.72615814 8.295758 -4.6879525 0.21806955 -3.6277316 3.3214293 8.361954 5.4543295 0.67846715 -6.1282387 -4.062084 8.5575285 -6.203247 4.5014944 6.2719646 -5.9518385 1.7357519 1.6223996 1.3023356 -8.329434 -1.8237835 12.220158 7.4665875 -2.5467057 -4.412012 4.825617 8.855005 -4.523936 -3.4530482 -1.9911163 6.179364 10.955156 -6.8270726 -1.5097383 -0.20832634 -6.825413 -0.0430231 9.567082 -3.0628867 -15.579801 3.2934937 -4.9880843 3.5742173 7.2241597 1.5600823 -2.1723568 -8.258179 -2.2557907 0.7386526 -1.2138981 -3.6213067 10.806798 -3.722825 11.917049 4.274299 -1.9139265 -5.7423673 -0.7509344 3.0883904 6.7928658 -2.8945196 1.8018161 -0.5977283 4.761627 0.96326876 -3.7549498 5.491632 4.3094034 -3.5909176 -11.2186165 -3.8626435 3.8495557 -3.0318518 -6.2038646 4.178354 -0.48380622 2.9047008 5.5071635 -0.41856617 0.7732823 1.5858521 -9.103767 -0.68735135 4.5123544 -3.119806 -2.8084183 -2.8769166 1.9758178 -9.130321 2.5837128 3.243347 -3.1995087 -1.5534225 -1.4241806 -3.0722303 4.382337 1.6834875 -1.8547895 7.0161314 -0.13005883 -0.51797146 3.9490027 0.74860287 -1.0159438 5.6432676 -1.4878258 -4.2547517 1.6807213 -8.588455 -5.1374636 -2.6275744 -6.1784697 -2.13359 7.657765 -3.6384087 1.9109927 -6.991243 4.955497 9.693751 3.7374098 -2.488425 -5.0819173 -0.51552904 -2.1358285 2.2780452 0.17365146 -4.0012364 1.1894157 -7.068716 -6.8201485 -0.0964261 3.2973206 -2.2877405 3.4104135 -0.61976826 -2.4085548 1.7898319 2.2771773 7.4112673 3.212172 1.4666436 -3.870235 -1.1235626 2.4152336 -6.671609 1.3916645 -7.112074 1.1778337 -6.3181753 -5.734545 4.995245 -8.789853 -0.040507138 -0.066943 0.8655702 1.5101057 6.0892553 4.6124477 -3.4090936 -0.9867917 13.0158825 8.96448 -1.8613902 5.114879 5.5982256 2.8109198 -1.4231758 -9.175934 -6.941122 -4.5754642 6.1289153 7.4137836 -5.7897835 2.6662471 -0.012451015 8.788964 2.9276695 0.20067641 0.48660633 6.1584673 -1.5368068 2.5483208 -4.1110454 3.632409 -4.2741914 3.1363165 3.1438391	Isoetin is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2', 4' and 5'. It has a role as a plant metabolite.
135476717	-0.9681357 10.547604 -7.357787 -6.563358 0.5666704 -13.810654 -12.911644 6.5752277 -10.635634 7.0536146 12.111683 -14.658956 -0.06320462 14.838549 7.265967 -5.276311 9.006417 1.5442088 -15.993994 11.165349 -10.7657175 -0.4224881 -3.5320418 -14.136808 1.2293093 -3.4816687 -0.89554906 15.310901 -7.8866205 -11.509978 -3.4253926 -1.6829077 1.6014136 11.770199 1.5831877 7.9373674 2.9721107 9.519193 -1.0174968 -0.001881823 -5.6890807 3.0650156 4.356821 -4.615719 -4.5239806 -1.9218086 13.370624 -10.082484 -1.98321 6.430766 11.251757 -0.098383486 6.5932927 4.8216305 -4.099146 -0.34459943 -7.9083524 -8.444225 -10.7071495 -1.8903127 2.3918662 -2.6592195 -0.8943427 7.6765313 -6.6537757 5.4516783 -2.6720848 0.029208213 -0.38258606 5.8028216 0.7500664 1.081078 -6.3704343 1.1679095 -4.6118 -6.110359 -7.728774 13.706699 14.989468 17.335375 0.9796258 -10.535604 -0.67854875 6.47155 -0.13501418 -6.68039 1.8594302 -0.1346109 15.884707 -4.39288 -2.7289188 -6.748232 -4.236027 4.403457 -1.0485158 6.655241 -0.50026375 -4.0124135 -9.497205 1.6546633 -6.9097295 -8.969052 -13.042162 -3.5481122 5.1046147 2.6629002 0.25928164 -10.923705 -0.9520776 6.576315 -8.879872 -5.392345 -9.918948 -5.123073 14.367797 -6.948699 6.9822326 6.2473407 0.108197734 13.974859 4.2691207 -3.2852542 -9.796768 -2.7398806 15.158465 -12.463052 13.780652 11.250724 3.2069638 7.976092 12.590618 -1.2907009 -19.52357 11.346108 10.824801 3.9538739 -1.4981127 -8.682543 5.2823014 9.6114235 -8.865899 -0.8983537 0.9982861 4.38168 18.805296 -8.191982 -6.0209727 8.304341 -10.941409 4.6453023 14.432959 -9.790066 -16.697165 1.6864612 -4.1932993 -2.2281003 6.8204846 0.9077225 6.9425025 -11.751568 -6.0663385 -2.448485 -13.825053 -4.48352 6.7661366 -9.97253 22.30098 10.103364 -9.547452 -5.380176 0.6552302 -0.4805218 12.980655 1.0377971 5.3873353 -3.6473563 10.648323 6.46463 -12.996338 -1.3883116 14.64045 2.1797268 -9.724477 -0.9048648 8.865174 -0.40022177 -12.31464 9.161842 -2.7807755 2.784799 17.671782 -1.6262846 3.4263482 -2.6231968 -10.3222065 -4.2926497 9.142551 -0.17610343 -1.2162241 -0.21659331 1.9327856 -18.38487 3.8514962 5.314442 3.6647427 6.3433795 6.2334523 -1.689654 10.1407585 10.564292 -3.0804105 12.063965 4.8660736 2.4830155 12.754575 2.792804 -2.6185055 1.2523427 -4.679328 -3.791857 4.300708 -14.098608 -12.97806 -6.5719905 -14.081187 -0.98315734 9.01317 -3.8167982 2.3245661 -3.784109 4.655068 12.887447 1.1210922 -3.6668909 -1.3433918 4.832708 -3.717705 0.7862711 -0.58318293 -2.739797 2.7841544 -9.581775 -8.077758 0.96032894 -8.165306 -6.388298 8.94261 1.6371225 -10.163675 5.3118353 9.620884 11.334678 9.922214 -1.1061903 -10.080702 1.2850587 7.1929398 -7.669074 2.3103948 -13.618495 0.07178478 -6.2075715 -10.373033 6.0182924 -10.766451 -1.8834012 -4.1499496 2.03476 4.2402225 9.771329 0.92369246 -4.9103947 2.376769 17.248816 19.783663 -11.234158 0.65451807 5.9927244 -1.43754 -4.539857 -19.10993 -10.511064 -9.078658 12.050685 8.7463045 -7.259351 12.059818 -2.2874925 8.621119 -1.8213907 6.697376 -1.7423155 16.985022 -7.675513 2.3741822 -10.884933 2.8772554 2.522966 6.0406775 9.149278	Nintedanib esylate is an organosulfonate salt obtained by combining nintedanib with one molar equivalent of ethanesulfonic acid. A kinase inhibitor used for the treatment of idiopathic pulmonary fibrosis and cancer. It has a role as an angiogenesis inhibitor, an antineoplastic agent, a fibroblast growth factor receptor antagonist, a tyrosine kinase inhibitor and a vascular endothelial growth factor receptor antagonist. It contains a nintedanib(1+).
5280648	0.881091 1.564917 -0.11322299 -2.696986 -2.7341933 -4.5436454 -2.0842366 0.6088264 -2.1393921 2.4498987 5.2400966 -2.997217 2.821812 -0.2528114 1.4967926 -1.6457402 2.5720465 -0.83159065 -4.769483 2.1275845 -0.71952295 -3.2769294 -0.40253523 -5.658201 -2.859571 0.39578584 3.1423965 6.8611965 -2.1199555 -3.9646127 -1.4337682 -0.5382373 0.55611104 3.0002177 4.22471 3.2103064 1.029262 2.120167 1.7545413 2.7612803 -0.15778455 1.4171253 -0.43498063 -1.7216406 -1.5725018 1.7334248 -0.5644801 -0.79743135 -1.0762869 0.4615843 3.13126 0.51596457 -0.504292 2.4501066 0.9062599 0.58506787 -1.1724505 2.0557277 0.75814915 -2.045298 1.4017712 -0.7714683 0.73048353 3.3851664 -2.8826752 1.652284 1.8982495 1.5147176 2.895993 -2.3668463 3.5337048 2.2228208 -4.814778 -0.565206 -2.277476 -1.8766569 -5.3109345 2.630576 2.641416 2.8783557 -2.6290586 -2.205932 -1.2776412 3.5261881 1.3291466 -2.319838 -4.962527 -0.4900206 2.14452 -0.34238333 -0.32679462 -0.42449957 2.1936517 2.9126475 -1.0394249 -0.39387015 0.7026436 -2.4064596 -2.2054188 -0.28797555 2.4083197 -1.7835315 -2.5031383 -1.9338288 -0.83697057 1.3184302 -1.7424629 -0.6265415 0.93456423 1.3955861 -0.4362019 -0.19419669 -4.7823358 -3.3057237 1.1706727 -1.9230841 -1.618809 4.9389434 1.5727941 4.114497 2.413692 -0.803037 2.5130603 -1.5129927 1.7404852 -3.7755904 4.0248733 3.6298034 -2.6424048 1.3709408 0.20807454 -1.03196 -5.047666 2.4651842 2.7761593 -0.00025638565 -0.25006422 -1.2326686 6.996942 2.933516 0.34871083 0.50291103 -0.32533908 2.4654007 3.4070208 -8.199003 -3.1507185 2.6702795 -0.7451037 -0.556651 -1.9095271 -0.7606546 -2.7536604 1.7262751 2.6347802 -0.5931704 1.1276634 2.3160002 4.8988357 -2.6357017 -4.7838216 1.7837391 1.3858343 -2.179055 1.1518707 -0.9565143 3.7046866 4.909219 -3.2325554 -0.21647996 0.13231646 4.8325615 0.6254831 2.2814393 -1.710681 -0.041496344 4.7172546 2.543022 -1.8398128 -1.7722707 1.7401946 -2.8213744 -5.4849973 0.08362904 1.4988537 0.97157454 -4.213261 0.116474 -0.8280256 0.036564544 3.475196 2.9452813 2.95762 -0.66940314 1.465308 2.2445638 5.8226027 -1.1030697 1.8668745 0.61489654 -1.2219789 1.3584392 0.39157927 2.5689895 -1.5739394 -1.7868637 2.8134015 -1.7149005 2.3953946 -0.6422487 -0.8279124 1.6088669 2.2690964 -1.8474125 4.115661 -0.8928808 -1.084496 -2.890315 2.0706897 0.21805738 0.25708303 3.8200758 -4.439376 2.334404 -2.7566254 3.0870802 -1.5188322 3.183975 -0.19436058 2.093825 0.72387236 2.6209912 -1.7795297 -1.4524374 -0.4635859 -1.6150458 -0.2330789 -2.0824895 -4.479338 -2.2684538 -0.98195726 0.7302298 -0.78830916 -0.149919 0.16101308 -0.0527575 -1.0173252 0.23865691 -2.8065484 0.59862006 2.8033807 0.79449797 -1.1076406 1.1205691 -0.44618028 -1.5785571 3.3900278 -1.0680492 -0.1651305 -2.0609586 -0.15405098 -3.291943 -1.675461 -1.0632197 -1.8399994 2.2806756 4.240979 0.27563307 1.4742299 -2.2167616 -1.2863744 -0.8622715 2.3117948 3.10495 -0.71943957 2.239088 -1.3292032 0.88426304 -0.743992 -0.18950006 -4.8294277 4.210067 0.51972044 -0.19956762 -0.38017043 0.22004831 0.4469663 -0.16542152 1.1711197 1.927778 3.3792744 -0.96736515 0.35431433 -0.8474462 -1.2716484 -2.4746702 0.31829438 0.13524315 3.1920345 2.266301	3-methyl-cis,cis-muconic acid is a dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at position 3 is substituted by a methyl group. It derives from a cis,cis-muconic acid.
86289544	6.8228416 21.173744 4.1661015 -9.383818 6.842399 -26.389458 -4.1503515 17.21151 3.192171 15.357202 17.580002 -17.406849 0.9556259 7.5180235 5.666719 -10.064788 7.6005483 1.246208 -37.175266 13.013416 -20.504375 -18.762125 -19.075611 -22.265276 -17.47062 8.888874 4.904723 22.748655 -10.124098 -16.237751 0.18274532 -1.3811725 3.6451995 18.356146 22.800716 10.236347 1.536461 24.129536 0.019302152 5.3988605 -11.877374 -2.4257686 -5.097605 -8.94924 -22.820887 -0.110675536 5.6622705 1.7806501 -1.9290115 12.93985 23.208101 -0.06476276 14.674285 14.14707 20.127766 -8.243193 2.5228016 -1.8906213 -7.536765 -15.28756 3.961393 -16.373451 11.562008 23.078806 -3.3407884 0.41631806 4.964222 0.2952358 7.471561 3.368204 1.0478414 6.6939726 -24.291447 11.955168 -1.7257751 3.189449 -19.017035 11.638988 6.1631966 5.9244313 -11.906191 -9.237622 -0.9756221 13.068655 2.9556117 -3.0468562 13.459194 6.444489 21.13745 -12.8074 -3.1864545 1.8162785 10.530529 3.979619 -5.568538 -1.5276297 16.015894 -3.0824885 8.738331 5.733557 12.833756 10.71381 -14.4660635 -1.9663229 -4.7259693 0.77073944 2.2733603 0.5857831 8.690929 25.83898 -19.285843 -0.8204205 -15.743496 -3.986468 13.408661 -4.5152664 -3.7973003 4.549703 16.263474 18.710436 21.775726 0.8496164 -25.879179 -0.28236932 12.296908 -28.261526 31.754501 19.155453 -3.3020732 23.715405 17.842878 -2.0309446 -20.632048 22.25104 30.049587 -1.2020092 9.69801 2.616486 33.983757 17.293459 -5.5969176 -4.741134 4.2628164 18.726173 31.763739 -31.073835 -9.835583 30.318464 -28.372877 4.9802375 15.914709 0.02142287 -27.256567 6.6156216 -8.706395 6.7384977 22.312798 25.804472 31.089611 -12.851922 -19.463701 2.336367 -24.863853 -13.6159525 11.051568 -10.227212 32.59545 17.032505 -18.434679 0.59459984 8.720936 16.426199 11.330031 -5.009368 -0.79184175 -6.9616704 30.524107 12.78482 -7.5054493 -9.594932 1.5995202 -1.716614 -9.110334 -1.0216913 19.09784 3.8981118 -3.430119 -4.461822 4.9243817 1.8149413 16.033579 17.433641 2.9218907 -5.6691756 -4.3497086 8.758578 4.277264 -1.0556719 0.31496757 -0.38384658 -10.531166 -10.406655 13.848553 17.91904 2.4085302 -0.5686017 3.608713 -4.1350245 12.028061 13.52377 1.7404794 4.519429 2.7392042 -1.5115943 2.1987307 11.710302 -8.379817 7.638516 16.534773 -2.8808851 -5.3394966 -4.99657 -11.056065 10.870034 -24.833382 -7.921926 -8.449848 2.0558517 -1.1258376 2.0954366 -0.6439271 13.230715 -9.9211235 -7.34338 -0.3726884 2.9304292 21.673485 -4.625368 -6.196641 -5.7039433 4.934918 -0.32186693 0.529321 -6.7182994 11.850236 0.018461347 2.7008145 -10.196798 -6.1349664 2.8257565 16.298069 7.1436214 4.5958433 1.8561102 -1.6968198 6.5941086 6.398379 -24.099329 -8.289994 -4.3233953 -3.6361377 -12.543684 -6.0192246 -4.7152514 8.116727 -3.03586 9.758921 0.71413577 12.350206 -7.636534 -2.9944801 3.064574 13.319076 -0.85517037 20.951658 10.250828 -5.5278716 -14.140913 4.0966425 0.3281417 -2.3536706 -5.362014 -9.9481735 -0.90044516 15.81849 -8.707185 0.46474493 -6.2862964 12.59755 -1.5439259 18.911636 -3.200034 17.716131 -5.2696233 3.2397835 -20.933704 0.67079866 8.552357 8.851601 9.371339	2-methylpentadec-2-enoyl-CoA is a 2-methylpentadecenoyl-CoA in which the double bond is located at position 2 (geochemistry not specified). It is a 2-methylpentadecenoyl-CoA, an alk-2-enoyl-CoA and a monounsaturated fatty acyl-CoA.
91820424	2.3485348 2.501224 0.51052547 -1.2859826 -2.3038359 -5.4881835 -2.7104821 1.1958133 -0.75631577 4.8849134 0.46236065 -2.4499712 -0.20334491 0.26220235 0.69256854 -1.2804226 1.7247592 -0.7017863 -3.7475696 2.898374 -3.972497 -5.5885167 -3.7721722 -2.9005425 -2.6142077 2.316144 1.8623457 4.8490906 -0.7026499 -3.7655156 -1.9387128 -1.7585243 0.6055376 2.9987078 3.9315374 1.2883061 -0.5280589 3.349741 0.6264049 4.6619434 -3.5852623 0.8339071 4.09439 0.4355143 -1.177204 0.11641977 0.8330977 -0.709312 -2.1746275 2.4887 4.8743443 -0.31855458 3.0250742 0.301974 3.0831518 1.7459359 0.81515956 -0.17474943 -0.8950116 -0.2870333 3.0610628 -3.1639738 -0.84801 2.251177 -2.3399398 0.9636657 0.8634807 2.7938483 1.2228744 -1.8039232 0.64301157 3.8526957 -3.870863 -1.0559012 0.10344728 -2.8996558 -1.6262124 1.8436145 -0.17024018 2.0932286 -2.3644607 -3.8041198 0.034888968 2.067884 2.7535746 -3.501087 1.5178068 0.27326572 2.007946 -1.2788 1.159347 0.25807047 0.53445 2.1041036 -1.4361782 1.2127829 -0.05884298 -1.4640558 -3.1666112 -2.4794517 0.90928847 -2.2691116 -4.9141865 -1.732248 2.5587204 -0.8276979 -1.2163428 -2.5972435 -1.3943111 3.1498642 -0.8441595 -1.0454586 -0.94215846 0.6082872 3.714108 -1.6905686 1.8270384 0.8250493 3.2997146 1.8713243 1.8035398 -1.471301 -2.8026767 -1.7805711 1.9611855 -4.4123526 5.9457836 3.1592426 -1.8059565 2.5677655 3.5616775 2.1048863 -4.5181265 3.0481744 4.5596027 1.6931412 1.8299621 1.110682 4.416183 2.6049504 0.13969904 -0.91325575 -0.5962792 3.1644533 4.3422594 -3.0659833 -1.2005217 3.3858545 -1.00178 1.5220855 0.9956983 -0.43568742 -4.25988 -1.1269122 0.7561166 0.6960488 5.6919465 2.0853496 3.7447612 -1.5817231 -6.0678144 1.157984 -2.132067 -2.895076 -0.79134554 -4.2936807 5.907558 2.246357 -4.350708 -0.23961316 -1.1107824 2.0304933 2.232739 0.3841159 1.0064976 -0.63461304 0.992753 3.746152 -0.0142704565 -0.737549 2.3414607 0.85826534 -3.3646202 -0.08050069 2.2246635 -1.9572881 -3.4650755 0.28442615 0.6771158 1.5758343 4.5291452 3.114699 1.4877951 -0.7447245 -2.3139975 1.7438982 3.3067896 1.2783558 0.6488488 0.92608035 -1.6960738 -2.0989568 1.8247097 4.2022157 0.46263444 0.46222812 3.007503 -0.544045 1.9453926 3.645212 0.7326688 0.76439846 0.29582483 -1.1240358 2.4918618 0.048447404 -3.3018816 -2.7024362 0.8925017 -2.2005405 2.0436542 -0.49319798 -2.6032739 1.6115044 -2.8691123 -1.7920839 -1.3555666 0.21274242 -2.087961 0.5994219 1.0566225 0.9142363 -0.3775012 -1.4337677 0.42469326 0.72745013 4.0018735 -1.224214 -1.5832937 -2.1359699 -0.87921035 -0.9154001 -2.4915214 0.94110835 -0.44814324 -3.1912675 -1.0248237 1.016873 -3.441594 -2.4453287 3.6251879 1.8588071 -1.9003618 1.9343802 1.187208 2.7148054 3.6231322 -3.2382514 -0.06802993 -1.0950656 -2.2455697 -2.2277193 -1.4101946 -0.97291887 -2.9102402 -0.63060653 1.0112315 -1.3134679 2.2030659 -0.18215258 -1.5621767 1.7510816 0.42354542 1.4693583 3.5084977 -1.2080775 -0.13612615 -2.2805452 -1.8940587 -1.4410998 -2.1053572 -0.21599215 0.51639843 -1.0393924 0.9238208 -2.4243019 -1.8233902 -0.2905 1.3138484 0.5548975 2.344878 -0.9464912 4.646399 -1.2350906 -0.689227 -5.061223 1.9139348 -1.3874242 1.6776266 2.8162498	3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate is a tetrahydro-4-hydroxyphenylpyruvate obtained by deprotonation of the carboxy group of 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid.
5460250	-11.7019205 23.309156 11.516691 -4.940699 2.9779675 -67.01287 8.454048 0.5188014 36.92981 14.679874 0.24743128 -17.880857 -30.14352 15.6023245 15.148801 -10.186608 16.510294 -29.665018 -80.430725 38.95382 -22.040241 -55.18128 -37.81754 -19.081676 -29.44541 8.374969 10.823642 20.416204 3.716445 -24.82619 8.269026 -8.558153 11.016232 31.748158 55.37029 3.9370651 -17.181458 36.70062 9.386872 4.5002565 -35.95521 16.020416 -6.661689 3.7466269 -14.369788 -0.8829157 -3.4477599 24.003666 -5.2198124 71.00708 26.511124 -9.088079 33.569786 7.299746 53.66617 0.070034444 -11.580606 33.566933 -11.778836 -8.85616 15.67765 -24.845858 7.8228135 19.702032 -24.354313 3.880969 18.307476 13.797645 -1.347741 -22.935583 3.3680458 17.003551 -40.72457 14.057282 -2.804801 -21.552528 -59.52182 35.939426 -2.3816657 11.634745 -38.268105 -26.395947 -19.48304 12.773005 21.94601 -11.609566 27.829487 10.417655 29.126139 -10.634926 -6.578739 1.3795854 -0.80905086 17.79678 -8.352439 -13.462287 30.48641 7.478369 -0.73964715 -12.538106 34.194847 -2.127432 -46.498825 -3.9774523 27.931757 10.882436 -6.5467296 1.4218007 4.2532916 20.663563 -26.739775 18.279858 7.442437 -4.724168 47.530285 -31.608019 -11.330012 20.47831 34.135967 27.891287 29.789385 10.490059 -38.316605 -13.087271 24.385836 -65.74485 59.29491 30.12517 -40.895245 28.3686 3.9858413 16.157516 -45.160164 58.713078 71.34062 13.006551 14.212375 -11.545893 58.672276 44.95561 -25.189037 -1.6823176 10.167295 17.416698 76.04691 -31.178715 -25.737848 57.60656 -43.073494 6.7856736 28.690807 13.334952 -34.127956 15.442432 0.44229576 18.366072 63.326733 34.952805 68.00645 -16.240953 -65.27496 2.3547037 -31.253756 -3.9894426 20.529762 -12.229417 94.209816 28.962671 -39.384624 0.3739063 26.188835 38.154015 29.22777 -6.26221 -10.658766 0.05050518 50.03973 45.809566 -14.027537 -11.850378 -32.064907 5.788665 -34.885303 2.4309719 6.436692 -9.6794615 6.039188 -25.839582 13.095837 -1.3110157 26.316938 19.563095 10.744874 19.115454 2.5062134 23.181702 6.876676 4.7315207 8.394045 6.8182187 -3.1499612 -7.774763 18.445072 46.452995 15.539351 -4.2673073 -4.35135 2.4929006 -0.5744563 26.576963 7.4894857 -9.68168 -23.19852 -12.483531 -14.944759 29.621607 -11.137259 -0.8631497 17.82005 -17.489767 -6.9715047 2.4224162 -6.3033104 32.367054 -18.175253 -29.196726 -34.305405 12.864618 10.496576 19.933914 -1.4696075 9.727801 4.378185 1.2200587 -5.901267 6.8645616 35.878433 -3.3293345 -46.25354 -21.616447 -7.619421 -2.6847758 -0.80600184 -10.828525 27.87153 5.366078 5.297358 -24.82771 -10.756384 -6.8519588 14.913749 12.637361 -19.970789 20.098558 17.552692 28.099354 3.9238086 -49.703255 -19.319899 11.50052 -22.08966 -23.936281 7.1329513 -6.161009 8.502257 -13.012256 24.56823 21.161537 36.621876 -10.013593 1.7027082 1.7083056 8.420367 5.624926 51.10429 44.330437 -7.933736 -23.088066 24.417337 21.30643 -2.8598952 -8.860637 9.720522 2.8485234 34.36511 -30.351849 -17.261992 -11.439233 40.63173 9.031609 23.85033 -23.574286 58.898243 -7.8140316 14.10671 -53.50192 -9.5426855 -11.487544 29.409023 15.073097	N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine is a glucosaminoglycan, a glucosamine oligosaccharide and a N(4)-glycosyl-L-asparagine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion.
70678822	2.3881106 6.8261333 -0.8730944 -7.1063046 1.0326394 -4.9840207 -5.3485365 5.0100307 -5.567797 5.6826386 5.633898 -6.877991 0.5235884 0.7093995 0.13387625 -2.7507138 5.158728 0.76147556 -5.709418 5.590785 -6.846916 -5.0053735 -5.9338455 -11.13743 -1.0710009 3.1350925 2.8917654 10.333316 -4.9982147 -6.871489 -0.46582207 -3.5879834 1.0244963 7.3131647 3.6078992 4.03953 0.27343446 7.8924255 0.029142499 4.5910525 -6.3282175 1.0392268 4.495847 -0.65743977 -6.583547 -2.105682 5.018415 -2.0356317 -3.7734013 5.216118 6.6257343 0.68721694 4.531584 4.1252217 2.5706542 -1.4211944 0.4476251 0.64350396 -1.7768227 -1.7360642 2.265571 -4.532002 1.6273626 7.031189 -0.7881018 2.728156 0.887322 -1.25184 1.346705 1.215733 -0.30970412 2.9331417 -5.066025 1.6271616 -1.8068706 -3.9485688 -5.464367 5.9685106 5.191116 4.3856835 -4.2336164 -6.3018885 -2.1672153 4.455904 2.3582861 -3.6626852 0.77600837 0.98144895 12.672878 -3.97931 -0.97734004 -0.11763153 -0.6549549 5.998715 -2.138382 1.2858506 1.9679223 -2.9779322 -3.6192386 1.56691 1.7116599 -1.9001355 -8.578058 -2.1207333 0.18515936 2.4538655 -3.778798 -5.000943 -0.36038244 8.948735 -6.475762 0.026088893 -4.56921 -0.66625375 4.460498 -4.3219543 1.7146944 3.6606128 1.0881929 7.9062786 3.0556488 -0.12651634 -4.958764 -2.4180756 7.040934 -9.181848 9.8964 7.1422577 -0.1887646 7.5341067 7.3951917 0.0062924027 -9.387352 7.0565505 6.8516307 0.83741945 0.5878177 -1.0541954 11.011274 4.222522 -3.4830384 0.031193824 1.568862 5.877525 7.88141 -10.630187 -4.073561 9.329381 -7.9212985 3.7144773 4.4102025 -3.2602208 -6.248224 1.7531108 -0.93717986 -0.9571407 6.8246307 5.1449366 9.285937 -5.385297 -10.70969 -1.1778879 -8.044979 -5.185842 2.42086 -5.2418656 12.151574 5.961335 -7.1499133 -0.3812994 0.7102317 1.3923247 5.7668204 2.1398954 -0.8145719 -1.7615722 7.1955686 6.8582854 -9.23386 -3.9497144 5.5019665 0.71998733 -6.722003 1.5681914 5.9070168 3.0270762 -3.082954 1.4452515 -0.7142722 4.4737916 9.957562 5.128528 1.955004 -1.5572822 -5.3107886 -0.4455353 4.5020742 3.9371097 2.1531632 0.77251935 -3.3799832 -7.261311 4.362279 9.331786 0.4267973 -0.27395105 2.8515127 1.8444519 3.3658504 7.2393465 -1.4470985 1.9206171 1.936499 -3.3551228 4.655348 2.2025452 -7.3120394 -4.075651 2.8021743 -0.4739459 3.4673462 0.277793 -8.638251 1.4869481 -8.680951 -1.2496763 1.8510532 2.0110338 -2.7613032 1.7727032 -0.24522895 3.7565491 -2.3168418 -4.6712494 0.74362594 5.242685 3.0790112 1.3053699 -1.2658975 -0.44950038 0.70744014 -3.734688 -2.7595212 -0.46640104 -1.4448737 -3.1658294 5.2772098 1.0478647 -5.549258 2.0144286 7.680429 5.1562796 2.5141783 -0.4293163 -4.125685 1.0684998 8.94883 -6.3214025 -1.1501347 -7.2563467 -1.2783985 -5.220924 -3.9826467 -0.5736033 -3.050286 -1.4264628 0.5011172 0.40195903 7.485912 0.28320563 -2.0075216 -0.7990469 5.5196524 8.114816 9.600346 -2.884011 -3.6145763 -1.5030425 -2.3108919 -2.1435347 -10.018052 -4.063862 -2.9957159 1.4781531 5.6107135 -3.7876291 2.131526 -1.878028 6.2211466 -0.4823778 8.799456 -1.5500284 8.422697 -0.43398175 2.1715398 -11.410906 2.919423 0.002812788 4.3322415 7.7598643	3-(4-carboxybutanamido)-1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium is a piperidinium ion that is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by a [3-(4-carboxybutanamido)-N-methylpiperidinio]methyl group. It has a role as a hapten. It is a piperidinium ion and a quaternary ammonium ion.
135400189	2.9589095 9.482958 -4.479321 -5.3948054 0.56014895 -3.3380497 -12.432392 6.812473 -3.5874653 3.042688 10.499161 -13.107071 -0.10050812 16.281881 1.1966574 -5.524222 6.0839067 2.9690893 -13.266998 6.2163353 -7.9593697 0.5527967 -5.0524764 -10.668031 -2.4567587 -1.6366632 -0.61102635 11.888327 -8.269735 -6.1907682 0.9867289 0.36241934 0.7172829 10.254108 3.5129158 5.3486576 2.721227 5.7301884 -0.98062575 -3.884137 -1.8552104 -1.1614214 2.3346665 -4.189242 -4.750017 -0.41550785 9.360964 -7.5695033 1.4036671 1.8635473 7.492686 0.082264386 3.7098734 5.4185205 -4.364512 -0.62908304 -3.3296866 -6.5057173 -8.028784 -3.0367887 1.3723078 -3.9638145 -1.3661397 8.272393 -2.2717302 1.5917635 -1.8993579 1.0162909 0.1326699 5.4476604 1.2297535 -3.5170357 -4.362391 -2.6749315 -2.8835402 -1.5343099 -3.1458278 13.538265 13.0372715 11.272304 -1.293605 -6.7635403 2.9839797 7.357958 -0.85875654 -3.0666165 1.1820074 1.856218 15.318556 -8.694109 -4.408456 -3.6456711 -1.5700564 -0.7190239 -2.4486408 7.2260556 0.64010936 -1.6428664 -2.76486 5.7676187 -3.8241363 -6.5473247 -10.004579 0.42795643 1.8016173 2.5996041 2.6239789 -4.182422 -2.184107 7.771974 -5.7939286 -1.4156888 -5.603145 -5.025502 10.462952 -3.9855692 1.7308526 3.4908786 4.7630577 11.241691 6.407207 -2.0902858 -9.39195 -1.8826281 9.868378 -9.118867 14.864264 6.588416 3.4539392 8.005362 9.184469 -1.897963 -15.251687 8.672214 13.951544 3.4712632 4.59506 -0.8104032 7.71825 10.608229 -5.3575764 -2.170496 -0.45757794 4.8022 11.087828 -6.0486608 -7.784453 10.239375 -7.36523 2.522806 7.6014833 -2.9956384 -12.742013 -0.5655991 -3.9580405 -2.0163298 5.888816 4.40712 5.913259 -7.377619 -4.916808 -1.6965727 -15.709889 -2.6945138 5.208669 -9.758105 14.164501 6.8194375 -5.1430774 -1.2056994 2.2244225 -1.0688753 8.904611 -2.7139983 2.2531462 -0.35195518 6.086533 4.8942895 -4.787228 1.5021741 6.220392 2.5083537 -3.4898772 -0.93774486 7.759327 -1.738908 -3.7768419 7.403926 -0.38730258 1.7865149 10.380598 1.7498629 1.2662227 -1.8041528 -4.614637 -3.466602 -1.379075 -3.6822214 0.2703533 0.6933575 5.0306954 -9.669146 1.9197608 4.7492576 0.8752846 7.982609 2.1742437 -4.4702363 6.7622395 7.1111393 -1.3771439 6.379038 5.2657223 6.5019445 8.5255 2.29969 1.9829177 0.1438446 -5.312958 -0.4339193 2.798501 -13.035462 -10.725787 -4.730012 -12.014497 -3.614018 5.85578 -7.789826 2.8994856 -4.311322 -0.37747014 7.900957 2.4132502 -5.182212 0.34974107 3.1202548 2.2216594 2.5065582 2.834251 -0.5727259 1.9799296 -11.036811 -6.872863 -0.34566522 -3.0868063 -2.6057432 9.657591 2.030522 -5.755814 2.4277968 7.263465 6.458519 10.779823 -1.3387983 -7.4910374 -0.62111723 4.5582395 -7.046354 0.2742639 -11.496079 0.6858472 -3.9415429 -9.28932 6.173165 -5.6682944 -0.411398 -4.031294 0.016172469 3.0714202 7.1352715 2.7235565 -2.621201 1.374244 9.01423 13.986846 -6.699296 0.5427584 0.37801647 -0.738011 -4.2153764 -10.396998 -6.2456203 -7.3245482 7.5266223 8.188699 -3.4771261 5.0708833 -2.6880593 5.6123333 -0.94229084 3.7739089 -1.1738093 13.398707 -6.5532713 3.1528113 -9.006552 -0.55103016 2.3970551 -0.15229952 5.120289	Vardenafil is the sulfonamide resulting from formal condensation of the sulfo group of 4-ethoxy-3-(5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one-2-yl)benzenesulfonic acid and the secondary amino group of 4-ethylpiperazine. It has a role as a vasodilator agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a N-alkylpiperazine, an imidazotriazine and a N-sulfonylpiperazine.
90658602	-0.6202549 4.8767867 0.4293612 -2.6804128 -2.5477893 -6.57654 -2.7832673 1.0518049 -2.2687914 2.3768737 2.9887342 -4.423426 -0.19267978 -0.1254521 0.08872987 -1.4759059 0.35399088 -1.1789408 -8.076801 2.7985337 -2.4793668 -4.0591054 -1.4788318 -4.2715964 -2.3317173 1.2261324 1.8486446 3.4097288 -1.8303248 -4.5182285 -0.020674169 -2.2431698 -0.6427193 3.5061789 4.237117 2.902154 -1.7569078 3.0182197 -0.12852435 2.6865797 -2.379223 0.1758797 -0.90307266 -1.4002733 -3.539794 0.7607261 -0.74632984 2.2260613 -1.9265188 3.8807554 3.357012 0.9460504 1.5132637 1.7342708 2.105819 0.49572173 1.1312028 1.3043287 -1.0259926 -3.0177808 0.5153129 -3.9327364 2.7103693 3.415456 -2.6764011 1.5527238 3.3482988 0.89497197 -0.8764919 0.32789072 2.4151678 4.088831 -3.9889576 -0.34939444 -2.6075504 -0.66575015 -3.2073734 1.8648317 0.78349364 2.9682872 -3.2441404 -2.2257621 -0.87729764 2.782845 2.66784 -3.1413448 0.5729136 1.6920491 4.000455 0.32250375 -0.4757009 -1.8537261 -0.024131894 1.4994569 0.3864083 1.9589536 -0.065601125 -0.392345 -2.655197 0.020336404 3.5372872 -0.6474327 -3.4891596 -3.2098882 0.69065213 -1.6777714 -2.0462275 3.0353968 0.057974473 0.94878316 -0.7177634 -1.8556458 -3.1129217 -1.6029301 2.5617027 -1.6394577 -1.1526749 3.2779112 1.7398399 3.6782756 1.5628153 0.97785205 -2.332608 0.4674338 0.37635535 -2.5659163 4.3113427 5.3325076 -2.463273 1.1485462 2.9958909 1.3005837 -3.5233612 2.5600092 4.5994635 -0.8245197 -1.6521784 -0.14672892 7.315739 0.6418839 -1.4884554 -0.48510343 0.16474964 2.945856 5.569358 -6.052528 -1.8995627 3.1653461 -2.0950282 0.9643287 0.57858396 -0.3560955 -4.686203 1.7252014 1.4304347 0.8469385 3.9793158 3.5002744 4.6861606 -1.6707988 -4.5361066 0.520604 0.37830004 -2.7466347 1.5951557 -0.86574304 6.808627 1.6760399 -1.55479 1.5072562 -0.8044042 4.755773 1.9170743 -1.0085536 -1.4898529 0.22894886 5.8554506 4.933264 -2.2971282 -4.7843637 -0.17559147 -2.1794431 -5.5888124 0.75411355 2.0178497 0.45288846 -1.6484821 -0.48901537 2.6698713 1.7079823 3.5310364 3.881595 0.951712 -1.312207 0.09772593 2.223088 3.4247358 0.9759895 0.89172804 -0.37709725 -0.73397803 0.4187708 1.1288034 2.1395662 1.7007111 -1.3993903 0.47044218 -0.6789328 2.4863567 1.1884488 2.440119 0.7825553 0.55359066 -0.8914815 1.4261293 1.4706877 -1.6193037 -0.2804324 4.0922785 -1.2873734 -0.42402792 1.1481767 -0.9935054 3.1144993 -4.746798 0.78832954 -2.5430212 1.6785613 -2.3309016 3.1887596 0.5797446 1.7964962 -1.7992584 -0.3929006 1.7176982 -1.7294383 1.9538584 -0.54174614 -4.1241074 -2.775097 -0.080131665 0.25069806 0.10164895 -1.2244325 3.1108394 -0.4522227 -2.5151808 -0.93883866 -1.631539 1.4182887 3.719261 1.014343 -0.87728643 3.4032757 0.7574627 -0.93886995 2.14709 -1.7486382 -0.7657562 -0.015061557 0.48488978 -3.831489 -0.107058436 -1.3162096 0.4291222 1.127641 3.4529495 1.3266541 2.7481577 -2.5421007 -0.5684149 0.30001146 -1.2272817 0.48767245 3.0727859 3.808681 -1.2078922 -1.2503535 0.47938487 0.18685341 -2.0335543 1.6474856 1.3874383 0.119240165 3.250797 -0.92468375 -0.906954 0.9350982 2.8818784 1.0459867 3.3803325 -1.3948039 3.2296758 -3.251358 -0.41431475 -3.9438856 -0.6465391 0.6056037 3.0913417 2.586288	(2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoic acid is a hexonic acid derivative that is (2Z,4S,5R)-4,5,6-trihydroxyhex-2-enoic acid substituted at position 2 by an amino group. It is an alpha-amino acid and a hexonic acid derivative. It is a tautomer of a (2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoic acid zwitterion and a (4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid.
41097897	-1.0771651 2.6878498 -0.1838355 -2.6217268 -1.2442839 -3.570537 -3.5348008 1.7576956 -3.4944859 1.8096073 2.746508 -2.4542065 1.1214678 1.5829608 1.6827126 -1.3395426 -0.048759956 0.15328836 -3.7998397 1.9415156 -3.4146693 -0.6717721 -1.3856342 -3.1064458 -0.7572752 -0.34038734 -0.7654536 3.9939437 -1.0804292 -3.1260896 -0.019110143 -2.7213893 0.09723544 1.0553756 0.65225744 2.1586773 2.3346884 1.0635741 -1.1247792 1.3970729 -2.101981 0.35381922 0.25211307 -2.1258907 -1.7274064 -1.9894663 3.8895369 -1.4255345 -1.150667 2.021378 4.735651 -0.329773 2.074753 0.83625716 0.12363091 -0.96105003 -0.36900485 -2.1106205 -2.8012328 0.23989204 -0.26168856 -1.3566359 1.1033769 2.5564234 -0.68497425 2.2858026 0.06243676 -0.65552616 -0.60214573 2.180493 -0.9789611 2.9296155 -3.0050616 0.23459533 -1.5490565 -0.7021563 -1.8999699 1.0743252 1.7885568 4.6020393 0.66905916 0.121897 0.70774084 1.0490317 -1.3908855 -3.142056 1.8554058 -2.065333 4.048351 1.7211831 -1.1168679 -3.4571302 -0.24805547 1.0366883 0.44954664 2.326517 -0.6510133 0.7803041 -3.6129527 -1.0139298 -0.47088847 -1.4753907 -2.076751 -1.7272288 0.6291208 -0.20908444 -0.5841807 -1.7198445 0.2267895 0.32753196 0.21437408 -4.345924 -3.4533248 -0.28598058 2.8832498 -1.4744697 2.7691388 1.4884369 0.16917789 2.2104433 0.4440532 -0.31952506 -1.4382927 0.61091936 3.1007764 -3.6771886 3.0077736 2.984152 1.0516018 -0.121464305 4.5899725 0.18300894 -4.5117545 1.3782216 1.3359475 1.2656455 -2.2487295 -2.3163273 1.3141532 0.76968014 -2.2338722 0.025012452 -0.45483473 1.7898277 4.0064073 -5.0829716 0.4051624 -0.061647005 -3.2025938 1.508501 2.9917812 -3.4386911 -7.4122477 1.7334548 0.9279574 -1.054443 1.8385043 -0.43574634 0.6406063 -3.2042732 -0.652441 0.05961533 -0.78118956 -3.059284 1.4979268 -1.0201544 4.4886036 2.563268 -2.2053702 -2.2326474 -1.1918468 0.39146507 1.9775105 0.78903055 0.90386343 -3.1168327 2.2918787 1.8039503 -4.876428 -4.335692 4.602376 0.025735483 -2.192938 -0.2961002 2.0928614 0.18351555 -4.4962673 2.7907546 -0.23109579 1.5747739 3.354926 0.6775452 -1.0444994 -1.7137849 -2.3775158 -1.9162202 2.6299849 0.49460104 0.2261607 0.3204032 -0.1608375 -4.414586 2.0891502 3.0314538 -0.8695573 -0.2154892 1.4027777 0.17672926 3.7108722 2.194313 -0.16457146 2.5755138 0.5345551 -0.06909747 1.5772374 0.97952765 -2.068988 2.0780141 0.90416807 -1.3898644 2.018731 -3.516736 -3.1342762 -1.2970797 -4.902903 0.91827005 2.3787706 -0.02871798 -0.40290737 0.8370929 1.0662326 4.3605194 0.21613565 -0.99489063 1.5689063 -0.62682587 -1.3234426 -0.33461997 0.78351307 0.07029943 -0.25124103 -0.35722506 -0.34555277 -0.18380556 -0.27651528 -1.9784471 0.2495639 0.63226616 -3.7749557 1.1734624 1.2686663 3.9482443 2.9299922 0.37626243 -2.2905881 -0.4850198 1.6353687 -1.8860945 1.1578041 -1.2317972 -0.32642365 -0.1935841 -2.9996686 -0.479277 -2.3816705 0.16769975 -0.9592527 0.9492061 1.6628948 1.9222281 1.6115832 -2.7281182 0.43192393 4.2363453 5.409779 -4.231857 2.1977746 3.3434143 -1.3133852 -0.5442945 -4.1856675 -3.155949 -3.6540818 3.6519828 3.234504 -1.2958249 1.4387752 0.268889 2.180232 -0.26952007 3.0856702 1.8030276 2.8896658 -4.0979896 -0.64995366 -3.2096434 -0.6660984 0.43757814 1.3487266 2.0471675	(S)-methcathinone(1+) is an ammonium ion derivative that is the conjugate acid of (S)-methcathinone obtained from the protonation of the amino group. It is the major species at pH 7.3. It is a conjugate acid of a (S)-methcathinone. It is an enantiomer of a (R)-methcathinone(1+).
14356994	4.0936713 6.649723 -1.4375978 -6.2390385 -10.278322 -13.050391 -10.38063 -0.47873896 6.109871 8.309275 12.235607 -4.9870806 2.6426563 8.872677 2.5804713 -1.3205731 11.523707 -1.039043 -17.43757 4.7666883 -0.19160667 -15.595314 -11.986889 -3.8922713 -11.788707 -5.61233 1.2287428 21.492645 -0.31249288 -9.392684 3.1554904 -5.0105863 -3.506488 6.520192 14.481164 0.30959764 0.2500551 9.773389 1.8384775 -2.5428233 -4.758005 8.75173 9.623467 -8.954791 -2.6842902 -8.798432 -1.0204985 -0.05037433 -0.9322051 8.366203 14.438896 -7.8963456 5.816997 2.8185656 6.7032933 4.173978 -4.4870844 3.6006238 -3.3861048 -1.6818095 5.1225886 -7.71691 -3.1144524 19.350077 -6.3639574 4.055002 8.610307 0.83963394 8.680594 -0.30678222 -3.3828523 5.2323437 -13.351173 2.8676095 -0.04572306 -1.340069 -14.221073 16.651413 4.709581 10.534434 -10.797109 -1.9462548 1.6256402 12.258115 1.9908875 -11.154636 6.341465 -4.3362374 21.564465 -5.600687 -0.052666016 0.048437312 -1.9912362 4.5124936 -8.420743 2.4890614 7.0247707 1.3905483 -2.7884223 -6.192863 7.513072 -10.831104 -12.47917 -4.931097 3.040325 5.6610913 -4.2307057 -14.975868 -4.816994 12.9811125 -5.396128 -0.10025106 -3.2828856 -2.0999806 11.791439 -4.9631567 -2.7901335 4.8666086 9.031768 9.609134 1.608818 1.4423327 -1.0929269 -2.068225 7.426185 -20.792107 18.301868 9.948034 -1.6771885 12.025172 6.308647 3.933668 -16.766987 11.673238 17.453686 5.3408914 2.7777846 5.2207856 17.815582 12.270589 -2.8671176 0.0033126548 -4.9656878 3.8683572 6.755182 -19.81106 -5.7288766 8.003559 -8.516589 -3.0077205 -5.031969 2.1605847 -14.1059 5.615348 7.5637145 0.21235837 9.31045 9.741942 14.49679 -7.6424565 -15.25593 4.031979 -3.4781218 -10.60171 -7.282364 -3.3652313 20.339548 11.336715 -17.333412 0.49386573 5.938582 13.944131 1.2912745 7.454461 -8.405308 -5.501791 6.671014 12.461698 -5.048272 -3.339645 -2.7478893 3.763735 -15.75538 -0.74253 2.161874 0.50855446 -11.095046 5.8863215 2.6912243 2.6778064 9.67262 10.137317 4.559494 -3.3708456 7.4032564 -1.7821314 14.200974 -0.47040963 2.5305536 7.410024 -2.5243945 0.8165282 2.8079977 13.174719 2.9820664 2.375438 9.571147 0.8660759 5.941591 8.165675 1.3082241 -4.6553264 -1.7532728 -11.661159 1.0100527 5.9281893 -1.5205916 -4.2525916 4.3303423 6.97627 3.9240782 -0.56802666 -7.7966304 4.6309357 -5.763294 -3.6076798 -4.132389 5.2708025 2.0081847 7.260201 4.0450497 4.8726463 3.2654977 -5.667766 4.7015705 6.552151 4.299554 -1.8764819 -9.8638735 -9.087758 -4.3808217 4.6273613 -6.214598 1.0249964 -3.4482512 -6.5053864 -0.58218056 2.9307795 -9.190466 -7.6006665 4.9936604 2.0681036 -3.0223947 1.1263686 -0.82003486 5.2287645 1.1859713 -4.638426 2.5871253 2.1291714 -5.472556 -3.2020035 -2.8472748 -2.7689652 -3.8501558 -1.4294868 -1.4250815 1.2206455 6.0699453 -4.1035886 -0.8481411 -5.8942766 0.5654212 11.288935 9.812523 -1.8555813 -4.156969 -0.17994073 -3.457317 -2.0159354 -15.698914 -1.1806664 -3.8317866 5.174555 1.4536352 -5.246282 -6.397038 -3.797331 7.4765387 4.150206 10.02028 1.5678997 15.908576 -0.0813584 -2.4072425 -19.770159 1.9222484 -3.129173 2.5706067 10.05229	Ajugamarin A2 is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.
439400	1.1258649 2.4418423 0.8629901 -0.10405797 -1.7493007 -4.2737737 2.4213333 3.6830163 1.1684439 4.8471756 1.5542438 -1.8388308 0.04099524 1.8362906 0.41851157 -0.9461914 5.559808 -0.034568366 -6.5694165 3.3168955 -3.7958896 -4.280355 -2.475755 -4.909158 -4.6616635 0.76105404 1.0936418 5.9355674 -2.9260654 -2.1017935 -1.7867196 0.9810561 1.9917126 4.3274536 3.870427 2.9274156 2.0376036 4.9441442 -1.3608931 2.1525218 -2.6090589 0.71031344 -0.31684244 -2.3025658 -4.958348 0.79149675 3.0015137 -0.5394872 -1.0386783 1.828871 3.567074 0.16548404 3.3537204 1.7085958 3.5873697 1.350725 -0.34865388 -0.20954344 -1.3710904 -3.8299165 2.2105274 -5.1800547 3.5648048 6.1632876 -0.24206752 0.046973974 1.061506 -0.29179996 2.7863026 0.6890359 0.39609486 2.9619336 -5.2548738 3.4394977 0.4475876 0.6065516 -3.2321775 2.5560262 0.7796976 0.31722304 -1.0809052 -1.1793388 0.28529534 0.9309896 0.09183808 -1.279505 3.1368115 2.8622243 4.4767923 -0.92029744 -1.3020737 0.31491435 2.2085047 0.6747738 -1.282005 0.72168785 3.5976484 -0.8245818 2.304377 1.2591496 3.402599 2.905257 -2.1845438 -1.2820724 -2.4550838 -0.46814597 -0.9910199 2.048308 2.787316 5.585455 -3.7484565 -0.95455474 -3.8434567 -2.025878 0.82877374 -0.3525896 -0.7793429 0.49995893 1.1827346 3.0386431 2.529391 1.3396372 -5.641231 -0.69452786 -0.27018434 -4.117039 4.8663516 4.185398 -1.6427312 5.5419755 3.3679326 -0.7463807 -4.3588824 3.3280084 5.1941996 0.35564244 3.0299456 1.9173241 7.748141 1.7726029 -3.4149966 0.3952878 0.3677227 4.00374 6.4568543 -7.7440915 -2.697473 6.0360923 -4.758904 2.818321 3.0030084 -2.120688 -5.8918066 1.828991 -1.8051374 3.2837186 3.9695146 5.459469 6.9319353 -1.3246641 -4.109729 1.3910787 -5.0520635 -2.3476038 -0.44499224 -1.5554668 7.8248997 3.6418512 -3.8583481 0.017056338 3.651588 5.1639156 2.901759 0.066302754 -0.3612752 -2.3596215 7.889382 4.400011 -1.2918488 -0.68611646 1.6229832 -2.233186 -3.1877737 0.30217737 3.2169778 1.0592589 -0.0066738427 -0.062013783 0.40040824 0.45625043 3.7469428 4.2070255 2.2341726 -1.3677658 0.8804013 4.30185 2.870765 -0.49870703 -1.1591504 0.087190144 -4.907322 -1.7823048 3.94385 3.456953 -0.3575093 -0.14721051 -0.13060148 -0.009549925 2.0433378 3.0026407 1.9378518 0.83576953 -0.5146619 -1.5709332 1.3657153 1.5902954 -3.3781767 1.8516905 5.7843475 0.5832464 -1.7159443 -0.15875602 -2.0705223 3.1966329 -5.149597 -3.4185808 -2.5335705 3.1658304 0.13149577 -0.0218904 1.5807086 2.7579648 -1.6732377 0.20251203 -1.6640319 0.21824788 4.2598124 -1.0970092 -2.9005122 -2.1898527 0.81528294 1.0633928 -0.14805555 -1.5313355 3.4340107 -0.25303975 -0.8648859 -1.4501231 -1.2557414 -0.5917996 3.0938618 2.8099027 0.9168222 1.7282966 -1.5271306 0.18782613 1.1281646 -4.9143424 -1.5803658 0.60241985 -0.44398052 -0.95326996 -0.5252774 -1.9489286 2.2434735 -1.3254164 3.2594714 -2.0648534 1.5147833 -2.2606142 -0.9886825 1.3459347 3.4851072 -0.9228263 4.913046 3.1349485 -3.9620848 -4.104514 -1.3680961 -0.62111515 -1.6384683 -1.3524134 -4.197809 -2.2458534 2.1939852 -3.9286811 0.44837764 -1.9054376 3.5432363 1.0762753 4.1861153 -2.168352 3.9335487 -2.5750008 -0.10560149 -4.31235 -1.1548003 4.0792637 5.0605288 2.9777048	(R)-5-phosphomevalonic acid is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at position 5. It has a role as a mouse metabolite. It is a carboxyalkyl phosphate and a primary alcohol. It derives from a mevalonic acid. It is a conjugate acid of a (R)-5-phosphonatomevalonate(3-).
72551489	12.158035 28.031065 8.230298 -15.498614 6.1684966 -29.776546 -10.825623 18.128378 -7.423894 21.444975 31.096 -22.479374 2.2861276 7.6608233 7.1055655 -14.616958 8.096564 8.008323 -43.658432 13.550257 -23.513414 -19.618269 -16.28354 -29.10472 -22.672827 16.050037 6.2146983 30.331682 -14.408527 -21.13327 0.12205392 -9.96902 -3.3091152 20.246473 34.421944 17.417084 1.2713503 32.716686 -2.3007662 13.01393 -12.060118 -14.383395 -6.6493244 -9.295701 -28.268923 3.8804834 6.5720835 2.6720464 -7.2888284 14.392006 32.955578 6.8696876 22.844204 17.06413 22.575775 -14.716877 2.126518 -0.6758991 -8.165562 -17.121046 5.649238 -25.620972 8.321937 28.958822 4.036523 0.24614593 9.3408165 0.6182998 10.163235 -9.885632 4.4923644 3.3032463 -23.326263 11.672691 -3.6612332 7.0553417 -20.157682 17.657982 11.041197 8.513011 -15.253734 -9.686841 2.2770507 20.520758 6.090153 -3.9211915 13.015922 8.599623 30.529552 -18.756025 -0.63678735 4.8595915 16.564337 -1.6879984 -9.937392 -0.9302596 13.186982 -0.6157519 9.047073 11.485361 16.236727 12.063527 -17.32276 -2.8024428 -13.883884 4.7350044 0.44511986 1.058212 14.1177225 31.906511 -24.792295 -0.85393363 -25.709093 -7.824661 15.15049 2.150642 -12.017746 9.469719 22.920435 24.71293 37.569595 -0.80500335 -23.565472 0.4166707 22.561584 -46.499817 39.122086 33.47522 -7.4967146 32.569168 26.894827 -11.622064 -22.001036 21.38865 33.74304 -4.934387 13.72005 0.5687733 40.646526 17.246035 -6.557425 -6.1966686 7.7660728 22.263573 38.615826 -41.45323 -9.148183 39.46611 -31.915928 1.4178524 14.95622 -1.1211462 -33.812565 4.817192 -10.497403 8.156636 18.823116 32.196175 40.33036 -12.906304 -25.47728 9.6438 -22.930729 -18.297096 22.202915 -8.935808 29.269093 24.841843 -21.783302 7.4828362 7.6293426 22.182587 9.490747 -3.4585474 0.7177062 -4.4752116 38.971172 13.4928665 -10.988545 -16.350964 1.9746891 3.5063527 -12.464663 -3.5624819 21.236975 4.210381 -7.7659345 -4.4515676 11.401779 10.759266 16.2229 27.835386 0.84080166 -4.338697 -4.8050284 11.386359 8.461573 3.09732 5.308628 2.0171814 -11.229058 -9.098459 14.276699 16.976572 8.505683 -5.511743 3.682696 -8.818288 16.197853 9.85183 -2.8939009 5.255899 10.207527 -9.340919 1.8314512 6.0100417 -4.942668 -0.7150978 21.48596 -7.168053 -7.876832 4.0553827 -15.7251835 11.4297 -39.886753 -4.3554354 -14.627066 -2.8079495 -6.715544 7.461565 3.5589392 15.489728 -8.129631 -13.872418 5.85402 1.7179768 32.665215 -7.4093904 -11.603042 -10.161463 4.386146 -3.5103068 2.4585602 -11.172944 14.369815 6.8780937 1.0910738 -6.8236313 -9.123088 15.3616 24.832592 9.370273 4.4430437 3.3701875 2.0438156 0.9653895 16.891033 -24.252365 -17.181042 -11.068047 4.5128946 -14.509597 -6.381165 -9.652995 11.669651 -2.07232 12.715399 -3.617254 21.786194 -9.5914545 -7.5752587 2.3303719 12.527684 2.1651897 19.650072 22.461452 -2.9795027 -13.090891 12.521622 -3.8032465 -6.5843487 -1.009677 -13.9519005 2.31176 24.128931 2.1541681 1.5627613 -12.4465885 16.205473 4.8553996 22.652248 3.6079297 21.065058 -7.637373 9.876302 -20.625029 1.7769336 9.956095 7.5599213 11.002566	(3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA.
91666448	4.473252 6.091458 3.2396307 -6.848357 0.0071210824 -6.577202 -2.3040135 6.152026 -4.95008 5.0154424 8.374588 -7.4220204 0.59041685 -1.1186454 -1.634771 -5.9252305 -1.0296955 4.256654 -8.908402 1.1181849 -7.7778673 -4.951973 -2.7283556 -10.552844 -4.853242 7.199101 1.2781585 8.77775 -5.5377464 -6.0924063 -1.601427 -5.955086 -1.2356454 5.5237756 8.777191 5.8086157 -2.278914 11.339679 -2.200187 7.369944 -3.610269 -7.72639 -0.9502317 -3.1454592 -9.470583 2.2245426 -0.15505247 1.4320446 -2.9795642 3.147254 9.637753 2.2366223 6.828026 5.9306836 6.0104384 -6.117594 1.5671723 -2.127103 -2.28386 -3.4611106 0.27973303 -9.355975 0.9159432 10.503938 5.186918 1.7301513 1.3823472 -1.5209647 5.2396517 -4.525155 1.2835094 0.67020553 -6.605848 3.144356 -3.1131632 1.1328529 -3.611599 5.24768 1.7778932 1.5391666 -5.2320514 -3.7367442 -0.10692937 4.607921 1.5002298 -0.93706876 3.9343677 4.554847 9.836857 -3.9924433 1.180105 5.0352287 4.7786965 -2.3509698 -2.5846682 0.9703551 3.7186694 -0.32926342 4.7260866 5.028629 6.545396 3.852234 -5.4529605 -2.2581449 -9.630009 3.0398283 0.76440847 -0.59807765 4.832629 8.885509 -6.464062 2.0761805 -8.138571 -1.4822849 2.8976254 1.4102845 -1.998323 1.2992883 6.5577397 7.370503 13.083935 1.2580926 -7.480399 -0.07940614 3.7642345 -14.371965 8.415032 12.148602 0.027610369 6.696197 10.638954 -5.7430797 -5.1460614 3.9420714 7.1788144 -2.1095946 6.2542453 1.2471302 13.74877 0.335648 -4.094428 0.6727688 0.5573448 6.5125647 10.282789 -14.211258 -2.4560468 10.816916 -6.685841 1.2580076 2.2455058 0.7304717 -9.376096 0.16884242 -2.4371612 3.3118315 5.5679483 9.913857 12.558976 -0.732939 -9.815932 4.445574 -4.9837537 -7.2213883 6.7189307 -2.5114863 5.0145087 7.3188066 -6.750842 6.213559 4.0528717 8.886944 -0.48528722 0.6688577 -1.9932517 -1.5554786 12.958864 4.944115 -5.315847 -10.816273 1.5581559 2.4104884 -4.8641796 0.34090233 5.313876 2.6970997 -2.1154094 0.59160376 5.4326973 7.728514 2.9393148 13.760415 -1.239338 -0.9252225 -2.9162672 2.1785514 3.6009085 4.9045787 2.1384196 0.45081002 -7.5855565 -0.79674643 4.8787255 5.2093973 3.0244322 -4.5223465 1.2174569 0.4344542 3.512775 2.9372625 -4.2847815 -0.6469563 3.2705903 -7.5871224 0.61670285 -2.5252764 -4.518679 -2.118224 9.53111 -1.5396192 -3.509723 4.2737436 -5.4524584 5.4229593 -15.580495 -0.055323437 -3.888118 -0.17725964 -6.5549855 4.875042 0.5085066 3.4604526 -4.2393723 -4.3569317 2.8361783 -0.83307225 11.730991 -2.975418 -3.429223 -0.75786495 0.65463614 -1.6733085 1.9380094 -4.028264 5.2704043 2.5515723 0.2891567 0.0060875863 -2.9317071 6.1599436 6.8113604 -0.39029777 -0.69727707 2.1926596 1.5963755 -1.9211297 6.5066113 -6.25204 -5.3348913 -3.8061476 3.2181723 -4.5862823 0.41424385 -3.6780734 5.5925913 0.8968649 1.1472532 -5.128959 7.3976026 -3.8896382 -4.596653 -1.0591134 4.4724016 1.6175218 3.246018 10.035634 -0.49784237 -4.737578 4.6780143 -3.0489101 -3.3966746 -1.0474731 -5.2035275 -2.245849 8.486772 2.721319 1.5663512 -3.2777834 5.0610986 4.1245465 9.584485 3.3573318 5.1738787 -2.5111256 2.8120449 -5.895811 1.7745817 2.416696 4.6679235 5.1528435	(9E)-12-(phosphonooxy)octadecenoate(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 12-phosphonooxy-(9E)-octadecenoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a (9E)-12-(phosphonooxy)octadecenoic acid.
25098607	-15.429169 38.69401 18.856651 -8.420911 -5.0394087 -99.61516 10.209624 -2.8650084 54.58252 22.704222 4.4442363 -23.994032 -44.758327 25.031483 22.573751 -9.376463 28.407885 -42.3779 -116.884735 58.938374 -31.247107 -83.56016 -58.31523 -27.89692 -40.98753 13.217946 19.473864 35.132042 6.5335884 -36.15392 14.876401 -18.210222 10.755332 47.644863 81.2063 6.5623245 -26.440588 54.11457 7.572847 2.713426 -54.240685 26.089752 -2.524097 2.0860367 -18.852524 -1.6010644 -5.50345 37.374725 -13.084495 102.49175 42.054146 -15.000225 50.277275 14.007962 73.625496 4.604732 -14.303254 57.13266 -18.169191 -13.350757 28.443174 -39.21733 10.062532 37.88227 -35.32052 -0.9171784 31.160105 17.941244 -0.60927063 -34.546726 3.699121 23.934362 -59.924923 18.43283 -1.7618319 -29.448765 -84.24731 54.478683 0.9668934 17.356054 -54.515152 -39.13469 -26.163773 18.302856 32.92197 -19.73767 42.845737 15.909208 46.447468 -12.912 -6.086335 -1.8986577 -1.90315 24.407167 -11.329585 -11.577657 44.041588 10.480609 -5.9961424 -20.509747 52.1694 -6.982725 -70.45644 -9.634549 42.9977 15.87924 -15.3165245 6.9356933 5.8023567 33.118526 -37.97342 24.86845 11.509825 -8.22726 75.04563 -47.403988 -22.861597 31.208115 52.51676 40.67598 40.639874 19.272186 -56.917297 -18.941448 39.60436 -94.1356 81.37421 48.57516 -60.383495 42.586903 1.3226632 28.3849 -74.21387 85.32566 108.096436 16.158237 19.659264 -15.742778 90.97256 67.72571 -39.014343 -4.3041754 14.661284 27.325344 108.9941 -51.10234 -37.699116 83.212006 -59.07857 8.591628 34.036846 25.198223 -54.140736 22.499964 7.8343015 26.5098 93.78928 54.19589 99.81927 -24.121986 -93.94016 -0.39357632 -47.38176 -4.093658 25.814745 -15.45669 137.98904 38.247826 -60.69917 2.7619476 39.126457 55.96634 44.875072 -12.61565 -19.264324 2.5608213 79.5892 74.13562 -21.054365 -14.975167 -50.43161 6.553873 -53.594337 9.675337 9.075662 -11.934608 8.956964 -33.479095 22.933573 -1.4767685 38.775272 29.595196 17.199778 26.794783 8.312227 36.49327 18.3069 7.5138865 14.461963 10.220259 0.28205743 -3.8744168 28.872154 67.65954 27.678953 -6.458235 -3.6651533 -0.6198664 -0.39830914 38.364216 16.28766 -13.999436 -35.71066 -17.033037 -19.348211 43.060543 -15.964466 -3.4032738 29.061258 -24.620949 -7.3255258 3.0811062 -9.206413 51.809155 -31.329165 -43.451664 -47.98894 25.5925 14.211082 32.493553 1.5275421 14.980673 8.53832 2.425363 -4.3417926 4.6327753 49.581062 -1.765593 -74.42513 -38.514805 -9.459952 -2.2726314 -2.7378898 -15.0213585 43.480392 6.4650626 4.728063 -33.42821 -17.615032 -8.459075 24.317837 17.956537 -29.211205 31.249884 27.189348 37.591206 4.9846325 -69.35339 -28.529718 18.634542 -33.03226 -34.80017 11.632354 -6.957115 10.812948 -19.297356 35.77318 29.008905 55.02287 -18.480537 7.537753 4.643171 2.3012574 7.669236 77.021164 69.24526 -13.068108 -33.66576 33.627476 32.586514 -2.9816337 -7.4263268 14.550548 4.934325 50.49783 -44.15911 -30.360035 -14.410321 60.684696 13.424383 34.794323 -39.494408 93.04066 -14.640207 16.977482 -84.421425 -16.911907 -20.44366 45.211998 24.55696	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is a branched amino oligosaccharide that is a dodecasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the reducing-end N-acetyl-beta-D-glucosamine residue of which is linked (1->6) an alpha-L-fucosyl residue, while to the beta-D-mannose residue are linked two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units via (1->3) and (1->6) linkages. It is an amino oligosaccharide and a glucosamine oligosaccharide.
54587135	-3.8587694 7.485438 -2.2576094 -12.783235 -3.0953484 -17.27787 -5.965129 4.730653 -10.573604 4.1501794 9.82463 -14.96492 4.204762 8.224675 4.6978116 -5.6809955 1.8738781 -1.7906417 -20.66693 8.42607 -14.422791 -8.562979 -0.65476847 -15.511545 -5.196408 -1.9101927 3.874363 17.494158 -4.8580513 -11.248613 0.054503143 -7.3183274 -1.5605254 10.14603 8.553763 9.607583 -0.79015714 8.452948 -1.8281977 7.5782256 -1.2850819 -0.38655365 -2.5596745 -8.6471615 -10.273079 -4.9055433 7.9500294 -0.7752112 -0.2438715 12.745272 14.157255 1.4119415 5.5620813 8.231927 3.526122 -3.0702226 2.1776116 -4.5463696 -5.9613123 -4.3067923 -5.614226 -6.3237524 6.7276597 11.297195 -7.9263506 7.5680623 6.170977 2.3772068 1.0004137 3.1509879 -0.3746702 10.370158 -13.349011 1.3866332 -8.328587 -2.676857 -10.937504 8.102336 10.209038 15.567581 -7.3169556 -3.9612534 -2.9453135 7.8948126 5.0503736 -8.436048 3.9393742 1.3014742 16.510899 -1.1417474 -3.1536658 -4.8329487 -1.3567712 4.9451632 -0.84448475 7.294779 -0.5135342 1.3961064 -8.326169 0.6962931 2.3002512 -5.08462 -10.731979 -9.361148 2.2581713 -0.951923 -4.2301397 -4.6591997 -2.2264686 7.3651266 -10.025653 -11.977809 -16.746592 -1.0395325 6.798186 -5.630071 5.5655828 9.282163 3.7704256 13.258528 7.4584193 -0.7499669 -8.457227 -0.8179664 11.7344475 -18.137587 17.996944 17.046207 -1.3476638 5.072231 20.288568 -1.9795986 -19.82436 11.0888 12.611509 0.27947813 -6.239903 -5.1297927 16.49041 4.7102876 -9.309441 -3.8533678 -3.3524084 9.686892 18.231472 -20.34556 0.3032745 4.816162 -13.522272 1.434292 5.896113 -7.0342464 -25.315466 8.773978 -0.40322363 -5.070095 9.176857 5.3172193 8.985571 -12.9140835 -10.884403 1.9851551 -5.3080006 -13.775194 5.6043344 -8.3845625 20.228415 11.638361 -7.8120947 -1.3884034 -3.9859412 10.6643715 7.4524426 3.8856115 0.6827019 -9.613633 16.309702 10.710099 -17.46348 -14.72556 14.098575 -1.830439 -9.585783 1.8024145 11.586786 0.2857547 -14.77545 9.194772 3.3624358 8.638256 15.023364 9.328912 1.7738254 -8.547017 -5.20826 -3.2931485 11.320398 1.4259034 0.4369604 0.11450453 -1.256193 -11.718843 6.876849 8.546215 0.3301417 -1.8439372 6.3898945 0.9625346 11.986209 6.9133015 -1.0829487 6.555015 3.2792704 -0.6013054 6.8596735 5.3085246 -7.149002 4.521945 3.37017 -2.2471566 1.3279378 -4.5292635 -10.209831 1.0524824 -20.406162 3.3736527 3.7090032 1.3330109 -5.2647343 3.2804062 7.5779085 12.780738 -5.293128 -7.49975 5.5745616 2.4211996 2.3506498 -1.8855329 -2.1932428 -1.9918485 2.8113751 0.67632383 0.690197 -3.6636856 1.9396307 -3.395305 -0.54683954 -0.53831387 -10.979302 4.655068 9.291156 7.8146873 3.3765688 3.944344 -7.66495 -1.0602596 10.329024 -7.1111026 3.8936963 -3.2095828 2.0384033 -8.518969 -7.413867 2.3209257 -5.027714 6.2991047 1.626349 4.3585963 8.385009 1.1502383 1.5543596 -7.6855626 2.4979339 14.066165 18.631613 -7.0608945 3.214685 7.082505 -0.4709434 -5.933464 -18.447643 -3.695112 -9.159796 12.534131 11.111954 -1.4115049 5.636263 -1.1225171 10.059717 -2.0800457 12.583069 4.0263057 13.426999 -12.611902 -2.579927 -14.865314 1.3501987 2.9388747 5.8575087 5.9931016	(+)-jasplakinolide Z2 is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a depsipeptide, a member of indoles, an organobromine compound, a member of phenols and a methyl ester.
167508	1.6481706 12.611668 -6.8592267 -7.455095 -6.5415387 -3.2656505 -10.746265 5.8496046 -1.2897265 3.396107 6.8729243 -13.754823 8.7631855 30.28721 5.260864 -9.8056555 14.856038 -0.7253696 -16.708357 8.268397 -5.9406686 -6.1877775 -0.72794235 -14.045867 -9.183688 -1.8230963 1.0284411 16.596575 -9.292025 -5.391428 -4.5713253 2.6679535 4.9967194 11.853124 6.4186974 11.657044 1.1411164 10.982453 -0.93133783 1.4435052 3.829651 -1.2292161 -0.09851346 -12.980131 -2.8364966 -5.257036 9.349881 -6.0254335 4.434232 7.521672 9.216371 -2.5398374 6.975401 14.636053 1.9209623 0.98945624 -2.0945907 -8.286443 -5.296506 1.3200319 -1.9013898 -3.9026005 -6.494849 9.782524 -3.143933 -0.28266978 -2.7973735 8.297239 3.460806 -2.1313949 8.362612 4.8121424 -11.746199 -5.6556883 -4.546237 -2.2560718 -13.623388 15.796762 17.003132 17.805595 1.8601985 -8.742189 5.5943475 6.9302444 -1.1706083 0.9574221 -1.910836 -0.78684163 9.794518 -9.8694315 -11.803839 0.641827 5.1569767 -0.18915044 0.44233364 4.8163924 2.2911322 1.6039295 -5.135813 4.76513 0.17011032 -18.214897 -15.53978 -7.5756273 0.76926404 2.824356 4.662184 -8.810153 3.4230413 2.067662 -4.66166 -2.7375102 -14.46912 -6.9484096 6.046165 -7.6485124 5.4666576 -2.9904177 4.6709704 15.406252 12.710136 -2.2238626 -10.510761 -6.185708 13.228208 -16.880276 14.419607 1.4707775 -2.4016597 6.3905487 12.128221 -8.590858 -16.892704 -2.6940176 19.288595 4.618742 -0.7390817 -2.0521016 16.945133 16.395685 -13.001559 -5.896885 -7.245555 10.790402 13.076267 -13.793122 -5.248995 3.7580962 -16.023302 6.0936046 6.7838426 -2.607268 -34.73684 4.893669 -1.2665344 -3.41547 6.8952456 11.138311 8.989074 -16.300253 -5.799166 7.4577293 -4.6279554 -10.505204 9.148882 -3.7243855 7.990605 9.207363 2.26092 1.8120689 -4.46334 -0.019814104 6.5828023 -3.861543 2.53435 -4.965197 11.312864 4.2776895 1.2081289 3.1340208 12.084421 -3.5758507 -5.460312 -5.2867737 12.162405 -9.256151 -19.72645 9.284379 5.4235086 2.902682 19.275513 6.4452677 -2.6155047 -5.4850206 -5.5391917 0.26139426 6.207165 -6.9635453 3.207385 -3.2352366 -1.4641051 -10.133923 6.1623826 5.129717 -7.3060226 2.3893645 -1.1456704 -5.2681236 13.954212 3.864003 -0.82572705 18.335295 6.717319 -0.79961133 12.586544 -0.7949354 0.7067165 3.561116 2.270578 -1.867697 0.08853525 -11.337904 -11.639067 1.9604526 -19.733257 0.50615925 11.96924 -9.964806 3.5105376 -8.802548 1.2508748 9.647715 7.2562346 -16.654345 2.4239123 0.21079218 8.419985 -0.7778027 5.7109427 -0.047203887 6.076049 -8.3781 -5.2463856 -5.5030117 -1.1651077 -5.1308227 6.6053767 3.6371548 -2.6758118 3.5066793 6.811342 6.1460905 2.7348561 0.21533212 -2.850505 0.04547146 13.278563 -8.2917795 0.41415858 -15.051735 2.7616668 -8.995382 -13.90306 4.5602126 -15.644375 9.616459 1.6693156 -1.664266 -0.10359581 3.3966508 -3.7371812 2.896884 9.129526 14.22847 8.317848 -6.8365226 8.191678 10.890691 2.6285408 -8.979938 -18.261032 -7.6749034 -9.470659 7.632924 6.3526096 -6.256084 1.2711747 -1.7780237 13.394767 -6.325678 2.3813162 3.8661993 16.12253 -5.711673 2.6437423 -6.3876576 3.0015135 4.6901064 0.12981518 7.907291	Protoporphyrin monomethyl ester is a dicarboxylic acid monoester that is the monomethyl ester of protoporphyrin. It is a dicarboxylic acid monoester and a member of protoporphyrins. It derives from a protoporphyrin.
7428	-1.1791279 1.5349326 -1.1197102 -2.4909163 -0.658586 -5.220234 -1.8636658 0.5157217 0.39368683 0.80232996 4.8524704 -4.0567365 1.2755747 5.19234 4.1003733 0.98573136 4.338946 0.32229048 -6.9212146 3.1840954 -1.1488345 -3.8356044 1.6620768 -3.257779 0.9503898 -1.6606617 -0.03359756 5.186872 -1.5512527 -1.7132767 -0.18747473 -1.487801 2.0311556 3.6249995 0.35440326 2.5159087 -0.27520338 1.8864892 1.4283491 -0.32124987 -1.1041366 1.4420122 -1.0576086 -4.580859 1.5352298 -1.6903706 3.6010008 -1.8114841 1.4569367 5.417039 3.5342839 -0.33787075 1.7069868 2.6742268 -0.11043359 1.7315507 -4.186132 -2.0384622 -1.4123816 -1.1826227 -1.5841331 -2.5429206 -0.675583 1.6881602 -0.7765797 -1.6279786 1.4658196 1.2015294 -0.12413287 3.4150984 2.1860645 -0.23603487 -0.92974603 1.0819645 -1.9527357 -3.4108574 -5.1178474 5.027354 4.1836104 4.729556 -0.013562962 -3.5129342 -1.3127964 0.32508934 1.0713459 -1.5253061 -1.6689503 -1.5307225 5.63461 -1.1657261 -1.0198706 -2.1601193 -0.058917925 1.7031689 1.6829323 1.456131 1.6350892 0.20083915 -2.6784692 -0.95677435 0.8677428 -4.536274 -4.6956177 -1.9433458 2.5540411 0.49994385 -1.1273096 -3.740119 0.74912244 -0.7560776 -2.1082828 -1.6715564 -1.8109305 0.70742357 3.916998 -1.711076 0.8946308 -0.9097734 0.5845422 2.9353402 2.45995 -0.33216983 -2.990955 -1.8561794 4.285176 -3.5984168 3.2825894 2.1698842 -2.1732428 1.665354 1.0834692 0.6812494 -5.428185 0.63608325 4.7503667 3.6039522 -1.6241666 -1.449969 3.8419123 4.680167 -2.8244884 -1.2865516 -2.0998814 1.3219967 5.2125525 -4.744669 -1.8348656 0.8187516 -3.7312508 1.4807142 4.182225 -0.8208084 -7.792051 2.4775677 -1.5000209 2.5808198 4.013125 1.1650823 0.6012079 -3.882946 -2.9058728 0.028324043 -0.18118548 -1.9343014 4.0565987 -2.8497126 7.4257746 3.2976599 -3.1094348 -2.5585682 0.46440208 1.9360858 3.1835833 -0.11369292 0.85753536 -0.44507292 2.8050363 2.1485095 -2.213213 1.1652393 2.4923286 -1.823065 -5.357769 -1.3602227 2.3087075 -1.9531379 -4.0673523 2.2797184 -0.26642027 2.2308831 2.6712132 0.15339124 1.3709838 -0.18268532 -4.220181 -0.08478683 4.0116286 -1.3526001 -0.42077607 -1.2142217 -0.25903583 -3.6551223 2.0354705 2.7450852 -1.2692767 -0.5581876 0.701584 0.44244748 2.8197503 2.2349143 -1.1815448 2.8934999 -0.42725825 -1.7791811 1.8559183 -0.080116846 -1.7431134 2.0973954 1.2071451 -1.5538318 1.982378 -2.5225925 -2.6979272 0.80707234 -3.7201111 -0.86113495 2.8529303 -0.1493737 0.31590745 -2.9218152 3.5038216 4.6203036 -0.26658845 -1.2010367 -2.0438976 1.2903976 -1.269299 0.3200075 -0.45596552 -1.8946775 0.55901134 -1.4725041 -2.1589673 0.32754642 0.40896258 -1.5402596 1.2476094 0.12998086 -0.7802496 1.3001587 1.3928548 3.212956 0.9952048 -0.0059902593 -1.5986478 -0.06899303 0.17323075 -3.319595 1.0780694 -1.9793293 -0.08597244 -3.3222558 -2.7817633 1.3194828 -3.2800567 0.06575066 -0.014296159 0.996721 1.0716476 1.7542627 1.7173952 -1.958493 0.79715216 6.489868 3.928237 -1.8135464 2.120956 2.2560973 1.1755474 -0.021658344 -5.8556433 -2.79103 -3.0527344 2.5957658 4.059073 -3.3815277 2.664531 -0.7216229 3.2545807 -0.088878125 1.5942664 0.61651677 4.0042005 -1.1927848 0.56139386 -3.1897447 1.8919904 -2.3082383 2.230424 3.040777	Methyl 3,4,5-trihydroxybenzoate is a gallate ester obtained by the formal condensation of gallic acid with methanol. It exhibits anti-oxidant, anti-tumor, anti-microbial and anti-inflammatory properties. It has a role as a plant metabolite, an anti-inflammatory agent and an antioxidant.
8890	1.2825816 3.16594 2.2640316 -6.2717156 2.5755873 -2.6092598 -1.8395305 4.913225 -4.647072 3.5939765 4.1417837 -6.2550335 0.9604466 -3.7085502 -1.1502794 -4.272333 -0.8567346 2.8986516 -6.7864614 0.22055322 -5.1998863 -4.3806186 -0.8214619 -10.894906 -1.3454982 6.567216 2.051269 5.49598 -4.760519 -5.452115 0.39511937 -4.4300394 -0.60606205 5.2120967 4.5686574 4.6873884 -3.6978862 11.416679 -1.6246771 6.647067 -2.8988118 -6.944938 0.006408885 -1.3104525 -7.851615 0.38065857 -1.6310852 2.6851077 -0.5891402 5.843185 4.636155 2.9247968 4.386245 4.1880155 3.3291557 -5.2629714 2.500162 -0.8427979 0.8827372 -2.8858175 -1.4554807 -6.8259406 2.368623 8.156793 4.3111176 -0.13705881 -0.18422139 -1.200526 1.5440102 -1.1328112 -0.46097898 -1.1303909 -3.832631 4.381547 -1.6717216 -0.6060335 -0.44706452 3.925947 0.7359632 0.47925118 -5.4664702 -2.7491448 -0.78467894 4.9731774 2.3836606 -0.03696972 1.9340122 2.395839 8.990536 -4.2225027 1.6165574 5.4627156 3.8571086 0.54686224 0.9873129 -1.0431232 1.4268742 -0.29061568 3.3766673 5.6229196 3.55313 4.2255588 -3.9374545 0.012075298 -5.7662454 3.8415177 1.3870696 1.4481195 2.4431844 7.504275 -4.8215065 3.7144423 -5.952272 -1.4342618 1.6183889 -1.3405435 -0.8350411 3.2385848 2.7689362 7.647222 8.31304 2.604417 -5.764078 -0.6139413 2.4278862 -9.876895 5.5622487 6.9406347 1.0748769 5.610953 8.94928 -5.038725 -3.4528053 4.1756454 5.142198 -1.6135343 2.806688 1.77564 11.499796 0.38760483 -4.997054 1.0100244 0.6718544 4.658114 8.146141 -11.234151 -4.233235 8.416841 -6.5518107 2.1569378 3.2531395 -0.41562867 -4.029837 2.9026206 -4.6494365 2.319094 6.0146065 7.670113 11.457278 -1.4047786 -8.49963 0.70762384 -5.2418337 -5.8375134 6.543133 -0.025304593 5.0720115 7.0416584 -4.7614923 5.2014084 2.665801 6.3372974 -0.7562394 0.86976564 -1.8695983 -0.9399414 10.208007 5.0225306 -10.145873 -10.522681 1.6960601 0.36801553 -3.880259 2.2205453 5.8034806 3.7031446 -1.0353829 0.61428326 3.0792673 6.1881714 2.458764 9.623492 -2.4799201 0.49903944 -1.234675 1.34831 1.05904 5.4495263 3.7970884 0.8484385 -5.3009696 -1.9552925 3.2830272 4.6273403 -0.035506234 -5.9418736 0.769323 0.97889555 -0.07015377 1.601084 -2.8277876 -0.2631474 4.0596466 -7.032422 0.9074109 -0.38418013 -6.8636236 -1.3104885 5.7695045 -2.5213885 -2.1214314 5.410774 -4.514037 4.301562 -12.759419 1.5458511 -3.3371904 1.6906985 -4.4658594 4.209629 -0.905645 0.9601328 -5.413907 -4.0959125 0.42389804 1.0643675 8.055715 0.6954497 -2.4529228 1.5570118 0.2663106 -1.9439962 2.5649855 -1.7453227 3.1216052 1.9725745 2.8307443 -2.507062 -3.3160164 5.418181 6.1119256 -0.71059394 -0.49819714 1.3360113 0.3684895 -2.9878516 5.4459624 -5.5557346 -5.1112094 -4.2207217 1.1129339 -5.672932 -1.3911302 -3.0035481 4.499521 -0.12645122 1.8473623 -3.670951 6.920826 -2.7105184 -3.9685998 -2.3462396 2.4599009 2.382371 1.8750024 6.619075 -3.3640928 -3.3282795 4.777805 -2.9203146 -4.500713 -0.5850223 -1.8230313 -2.0583835 7.57835 2.0898664 1.2559235 -0.046633244 5.4163065 3.584692 7.503718 1.2922819 4.5960326 0.60902464 2.5598238 -6.976772 4.7101564 0.3272372 4.1477985 4.462006	N-(tetradecanoyl)ethanolamine is an N-(long-chain-acyl)ethanolamine resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the amino group of ethanolamine. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It derives from a tetradecanoic acid.
70679068	1.3898231 10.178777 4.515184 -12.373571 2.3041728 -17.763405 -3.8252416 7.739551 -2.9314644 5.232546 7.443237 -17.016098 -4.123075 -0.35920933 -1.0313982 -6.4029136 -1.9579601 1.6245458 -24.418352 4.605362 -13.648885 -13.544334 -5.6044345 -21.383041 -8.330966 12.625082 2.9900646 13.826422 -7.7567787 -12.15957 3.56121 -8.679836 -1.2741897 13.614201 17.86709 9.6065 -10.098609 22.820818 -4.7748137 11.117391 -8.960517 -12.392031 -2.4149473 -3.0120115 -16.486431 -0.5967557 -3.7958755 8.852112 -1.2167943 20.569874 13.376594 4.5147033 12.197022 7.6840725 14.082566 -8.804687 3.3733225 3.4172661 -1.0271016 -6.1940246 -1.9365367 -20.441378 6.249141 20.792656 4.879638 0.72360873 2.757544 0.42422783 1.5222622 -5.730338 -0.5142103 2.499213 -11.829321 9.589261 -4.7185016 -2.3616908 -9.2178335 12.683084 1.0146282 5.176152 -14.344382 -6.0195994 -1.5758393 11.685047 6.4643545 -4.017528 10.791232 6.5292964 22.301134 -9.147804 2.0913444 6.5219564 6.40156 -0.63966465 1.9896755 -0.36905196 4.284023 3.1199608 4.9118 10.469536 11.746866 7.0185146 -12.866474 -2.4132016 -6.1520677 6.6676664 -0.62290126 6.0412464 4.3812785 14.133054 -10.547366 6.9071736 -10.352883 -3.4486918 8.835222 -6.9658594 -4.8102756 8.723099 12.815738 17.795301 19.550732 8.720468 -16.932518 -1.1316029 6.889285 -27.703287 17.425758 20.928373 -4.6108546 10.984708 17.586855 -6.3816643 -11.394402 12.843023 18.670095 -3.424583 6.6980233 2.6037395 27.430182 2.8122537 -14.126106 0.76898265 2.8791707 10.044005 25.746826 -25.671165 -10.341358 21.034042 -17.169409 2.7715676 8.586715 0.34877682 -15.265688 7.815439 -6.7254496 6.49928 15.708707 18.929361 28.613039 -3.684605 -21.145367 3.2101586 -11.584943 -12.934138 12.769436 1.2161504 22.28422 14.087277 -9.87489 10.23896 7.4960523 19.078316 1.156161 -1.3098612 -6.2110367 -1.9457395 25.777975 15.739793 -21.614824 -23.564346 -2.3124754 2.4925516 -11.739909 4.3709264 11.882651 5.4090486 -0.5286666 -1.810437 9.673606 14.640039 7.6003103 20.721758 -4.0067515 -0.25586063 0.052636534 4.706072 1.5991561 11.592313 8.141431 1.9295146 -8.436062 -0.6806726 7.9456244 11.499076 4.9978633 -11.790052 -0.43444207 1.3138165 0.8992001 4.091925 -2.0658727 -4.0211496 2.0752254 -13.100126 -3.526952 4.7056932 -11.981773 -0.83255184 14.558297 -8.5807705 -6.011605 6.5881557 -6.565117 10.243882 -27.520761 -1.3960413 -11.45237 2.8024285 -9.607145 14.378387 0.085865036 3.9526918 -8.527346 -5.5995493 2.6252346 -1.2310985 19.970701 1.5064659 -12.101506 -1.1501063 -3.4849937 -4.9006133 5.215017 -4.9806056 11.984323 6.682389 2.3554819 -7.69776 -7.074869 9.668697 10.7646265 1.0704428 -3.598053 7.7752647 4.5450315 -1.5268359 8.937086 -16.020681 -12.457633 -2.2566023 0.5755936 -10.6224785 -0.1573056 -5.1568522 9.118968 -1.0928895 5.0558968 -6.206274 15.80311 -6.75133 -6.035301 -6.2550335 -0.47537115 3.2616355 11.23964 22.031338 -5.579358 -8.235809 12.5773 -2.8620224 -7.4776645 -2.093526 -2.774522 -1.736524 20.037098 1.9446844 -2.617263 -1.3859704 15.752194 9.810643 14.894995 1.6026945 18.593307 -4.755486 4.857282 -19.092573 4.9506116 -1.5479133 9.996354 9.558279	N-hexadecanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
72551530	9.763351 27.994904 5.8094373 -11.154655 4.657764 -28.771866 -9.746901 14.188818 -5.2925477 20.663654 29.656883 -18.354342 5.2376046 11.488907 9.031086 -10.547833 13.78929 6.154023 -43.561935 17.103197 -17.802298 -16.790724 -17.065386 -23.640778 -22.095839 11.620745 6.453859 29.29948 -11.305136 -18.628208 0.38506126 -4.715057 -0.9995116 18.662153 34.224686 14.877323 4.8363447 25.90493 0.844388 7.135961 -8.099639 -8.950588 -8.140073 -9.162448 -25.480854 3.4810615 7.0958424 1.4015838 -5.5849905 12.956698 28.216173 5.620217 18.79515 16.0618 19.643568 -10.936421 -0.75185287 1.4939986 -7.232089 -17.550745 4.8635116 -19.848047 9.2469425 28.092447 -1.8941641 0.45943287 7.587343 2.0199075 10.379756 -8.558336 5.7231765 4.3463297 -24.014313 10.140135 -1.2015276 7.5678787 -21.130167 18.461472 10.82865 8.806401 -11.493079 -6.6466784 2.6887424 20.78134 4.0289383 -3.0106413 8.793713 4.00774 26.03828 -20.001343 -1.8258182 0.53883755 16.801476 -0.0758111 -9.194319 -2.7040184 12.639777 -1.4395295 7.1331215 7.4451957 14.252419 9.658848 -16.690916 -2.0748308 -8.014958 4.1719213 1.3475223 0.9185796 12.475053 28.036198 -21.933762 -3.0379045 -23.39944 -9.186402 12.402184 -0.18593374 -13.204649 10.988625 19.82911 22.246252 31.368767 -1.6705556 -18.046736 1.1725746 22.250011 -41.17924 37.342026 28.312727 -10.78434 31.954006 21.518476 -8.06455 -21.824028 21.278624 34.504227 -4.832741 12.034032 -0.62274057 36.068325 21.790665 -3.0867684 -5.1619864 8.836711 19.90273 34.124733 -36.95662 -10.865826 35.610752 -31.427921 1.2427832 13.929632 -2.4363148 -32.738102 6.5100527 -9.9322 6.9811993 16.736742 28.078386 37.128105 -16.018656 -23.278664 7.85849 -22.234888 -13.515155 19.096634 -8.514944 30.047346 22.589386 -17.771868 2.6193988 5.810996 18.288095 11.284857 -2.0604131 1.6724226 -3.2431178 34.511486 10.243714 -7.99175 -6.400648 1.0492729 0.5960561 -10.244102 -2.7593737 22.436419 3.3623059 -5.7630987 -7.0616465 6.4391274 4.343136 16.11646 20.565332 5.265499 -6.7356358 -0.28326842 14.940223 10.146102 -0.8907906 4.007853 1.774014 -5.8641725 -7.4185967 14.115706 13.742956 6.811234 -2.2980855 3.1299589 -10.518951 14.827495 8.355393 -0.16930157 8.423372 9.265396 -6.1876507 5.708697 7.637533 -2.0831516 0.42474902 17.127918 -6.10513 -7.6785 2.1769888 -14.333233 11.1376505 -31.315336 -3.4860032 -14.915468 -1.5928849 -2.2486625 3.5513434 5.549808 14.03406 -6.565344 -10.530272 1.6982945 1.7736796 26.725569 -7.7822275 -12.511056 -12.579916 2.303026 -1.5332166 0.40453327 -7.6192017 10.019395 4.4560943 -1.9750278 -8.176417 -7.6874084 13.374852 22.663294 9.814982 4.2226257 2.8838975 2.6170802 1.7659355 14.517525 -22.392626 -14.974799 -8.864886 1.4509959 -13.114581 -10.054798 -6.5766945 7.7077246 -1.7385384 17.475252 -0.85301024 17.20283 -8.529207 -5.6517515 3.2185798 11.2275 -0.52984685 17.26585 19.718538 -3.5934458 -9.2711525 9.147459 -2.999741 -5.685393 2.0776453 -12.039577 4.166649 18.332022 -0.11010599 1.4663142 -11.992282 15.341835 3.6909573 16.192467 -2.8638363 18.370876 -6.409077 7.263014 -15.683319 0.11824443 9.707421 5.883905 7.570425	(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-).
453338	-1.2103814 7.687077 -3.624994 -1.9545951 -0.26108208 -4.444804 -8.5757885 2.640075 -0.23503487 2.5620258 2.7487142 -6.2460475 -0.5637664 9.225761 1.6943941 -0.83574873 3.5597084 2.9538016 -8.825896 4.8559265 -5.754818 -1.010381 -3.4707057 -5.105196 -3.6938825 -1.2279059 -1.4669755 6.6343 -2.2477913 -3.5091257 0.9774471 0.60659015 3.4440198 4.2003894 3.8489573 3.2045128 2.2357235 1.8158648 -1.0517328 -0.96324486 -1.6523402 1.592741 2.43824 -1.997532 -2.8967302 -2.5994415 5.906754 -2.1870525 -0.7068651 1.2874376 6.2269 -1.8649871 3.4033043 2.953188 -2.5705996 -1.2168447 -0.6505434 -3.3849375 -5.015694 -1.4522382 -0.15563768 -1.4423395 -0.1877655 2.881152 -2.7881954 0.5796237 -1.36172 2.9917269 -1.8228903 2.3244777 -1.3042815 2.9835413 -1.8616714 -2.238557 -0.698379 -1.5754989 -3.871106 7.9067736 7.128424 7.161507 1.0550585 -3.598742 3.521477 3.7011042 -1.5768784 -1.154578 4.328867 -1.9726017 8.285336 -5.708081 -2.6308405 -4.676938 -0.4721643 -0.19034228 -1.9935237 2.6884072 -1.4025325 -0.28746846 -4.249017 0.03717336 -2.561288 -4.402854 -6.997635 -1.9989998 6.3817463 0.40615475 1.3996425 -2.6860774 -2.199361 4.4323 -1.7092904 -2.646348 -2.0815635 -4.058986 8.356242 -5.0358095 2.518257 1.3291316 4.5447474 5.6868544 2.6503935 -1.992001 -8.971991 -1.409753 7.0189886 -5.2536488 9.313443 2.7877839 1.0295366 4.2076707 4.7791405 0.16576025 -8.4590845 2.5610433 11.220821 2.80965 2.6469326 -3.187862 4.0118103 8.322767 -2.171077 -0.681339 0.5654842 5.322151 6.9285283 -3.8316586 -3.837025 5.857929 -6.5930786 1.4997829 7.470408 -2.2817721 -11.707475 1.099531 -0.8233935 -3.17116 6.4099674 2.0100374 2.4379573 -6.6009765 -1.4041928 -0.49395138 -9.265021 -1.0275985 2.0948753 -6.04806 10.883237 1.9558091 -1.6192634 -3.1552892 -1.940818 -3.568571 8.098898 -3.746997 2.671145 -3.4562907 0.6967335 1.4457922 -1.4093182 3.561915 4.0716047 -0.7945794 -2.3731036 -3.178815 5.628964 -3.511927 -3.090087 3.8070655 -0.81716573 -1.3823088 9.620114 0.43888137 -0.33641773 -2.0821807 -4.6886277 -0.7120492 0.68350255 -3.2246084 -0.48249486 -0.055242978 3.855359 -7.503513 2.2496872 4.8640714 1.306741 5.253137 1.4123135 -4.4760365 6.453723 4.521789 1.1625996 7.2459393 3.2705202 4.482457 4.501924 2.5794702 0.023946293 1.5056095 -3.1612945 -2.424273 3.6581268 -11.995297 -4.8599334 -3.1136456 -5.668331 -1.6117239 5.4405165 -4.9285636 2.4012218 -4.2288074 -2.544374 5.6344543 3.6797268 -2.7888513 -0.42308563 0.82672644 -0.16386415 1.4005834 3.4784033 -0.2827816 -0.55246556 -9.829334 -5.7359967 0.7103824 0.4625197 -2.631692 4.629314 2.0971656 -3.258667 0.23633978 5.465203 4.0642204 4.1692495 -1.3371137 -3.849521 1.6031294 4.3524213 -7.1393404 -0.30678323 -5.2905846 -3.17196 -3.1063118 -6.5007544 3.9024565 -7.2979646 -1.7911181 -1.9520724 0.9699018 0.9857408 4.375614 1.6834526 0.04481709 0.54245543 6.965765 10.255011 -3.70052 3.4712348 0.8665243 -2.5516188 -3.0894241 -5.9996147 -6.022192 -3.399798 4.6639132 3.1930804 -5.324349 -0.81501675 -1.0489008 3.6126707 -1.9637556 0.83134115 0.84684247 7.624161 -2.9475234 2.539175 -5.3959823 2.400682 0.53488183 0.11522585 4.1118793	12-hydroxynevirapine is a dipyridodiazepine that is nevirapine in which one of the hydrogens of the methyl group has been substituted by a hydroxy group. It is a metabolite of the anti-HIV drug, nevirapine. It has a role as a drug metabolite. It is a member of cyclopropanes, a dipyridodiazepine and an aromatic primary alcohol. It derives from a nevirapine.
25245154	5.2072716 9.75777 1.2403672 -12.944517 -6.8265085 -14.715797 -6.360574 12.517814 -1.3891698 8.332169 8.58316 -18.379528 1.2083814 12.625075 -0.4556942 -17.833233 10.761735 -0.091952495 -17.60696 4.3039713 -16.767595 -18.836689 -9.299827 -20.196787 -5.640366 12.061 7.1828423 20.030182 -7.5973225 -17.877438 -15.153272 -12.027538 7.5807104 16.074295 8.261412 7.332817 -0.9730355 19.827583 -1.5148618 16.533705 -7.825207 -5.3788247 5.8510356 -12.822722 -12.434124 5.226322 6.340559 -4.3511906 -3.3398917 6.532263 14.597269 -2.7116117 13.832546 20.193647 9.001864 5.731033 2.2829235 -11.958242 -9.581375 0.099082924 6.495658 -6.3627143 -4.447905 9.316957 -4.2363253 -3.9211879 4.666552 7.4131246 8.5764 -4.149526 7.9986625 7.5998516 -19.240807 -9.6074505 -10.352572 -6.998682 -8.490053 6.4192986 8.703388 14.007716 0.42745227 -20.857931 -2.836068 3.2958713 2.1958947 1.4345429 -2.823423 14.768757 0.5219521 -5.8952084 -8.046549 8.324828 1.2058325 -0.043326963 -4.680467 7.332823 3.9216628 -0.7233654 -9.438167 -1.1481264 5.1028357 -16.428644 -17.408909 -9.504382 -5.805137 2.5836852 4.1108336 -14.872966 1.8659785 13.544149 -6.6901135 -0.28031194 -17.175686 -4.3551807 13.940116 -7.4919243 16.170908 -8.021091 7.52666 20.25426 20.524717 -8.510006 -15.935667 -9.545691 8.569727 -19.195501 19.033825 10.681229 0.25379795 11.598349 16.792301 -10.528128 -19.749926 4.137603 24.448719 10.30875 2.9353359 -1.1102803 32.66772 14.524161 -12.751058 -5.105692 -2.9084702 19.047606 18.197336 -21.522615 -3.998093 9.014944 -12.390306 8.920672 6.036359 2.5157692 -34.87953 -6.5645967 -5.2328935 -0.40199566 21.548618 11.819388 15.630625 -14.13494 -20.049225 9.038934 -6.086166 -20.380562 6.4625845 -19.322054 14.794223 10.435021 -9.001839 7.6190405 -3.1399014 2.62336 10.058142 0.7954804 3.5420566 -8.199982 11.933656 9.580913 1.3685675 -7.748263 20.390224 -2.606344 -11.360792 -2.274779 16.199312 -7.443286 -19.490278 14.861826 6.1685643 9.636738 27.898329 18.291193 -2.6892345 -1.5524862 -15.735478 4.4706693 8.9653225 2.1956255 0.51076543 -10.113856 -14.042893 -10.326637 8.973878 16.414162 -9.406259 -2.8218477 7.348217 1.2100499 12.544916 10.233557 -6.882573 13.94616 4.654851 -7.541161 19.516186 -4.4419303 -11.439736 -6.654772 4.0359993 4.075381 4.2721777 -9.74723 -18.710112 8.777247 -27.618958 -4.4769235 10.49453 -6.7054577 -3.163533 -8.767266 0.29077676 9.683712 -5.756499 -17.586367 4.085339 3.5792718 21.7207 -7.2204566 5.38675 -0.044121534 14.973932 -3.9663 -13.014272 -2.59241 2.6915936 -12.339595 7.376481 12.976942 -2.5133348 1.3937881 21.048239 9.162733 -6.935513 5.6376834 -7.3502665 5.2815804 20.575972 -13.422256 0.7341207 -20.569738 7.4712124 -18.056345 -6.9007683 7.5167603 -12.188082 11.431311 -1.8138478 -3.5473862 9.793017 -6.382639 -7.000066 8.576763 21.857025 26.388666 17.485968 -2.3149748 10.028971 3.077518 -11.770466 -10.330723 -15.719825 -7.6918426 -8.463552 -5.100067 11.75921 -7.1930733 3.2404137 -3.3378165 17.484737 -8.439469 23.927092 4.823791 19.768625 -5.5163302 -1.2350845 -14.705931 3.41253 3.650762 16.491447 11.790516	Sirohydrochlorin(8-) is an octuply-charged cyclic tetrapyrrole anion arising from global deprotonation of the carboxy groups of sirohydrochlorin; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a sirohydrochlorin.
21125002	5.7578673 6.242187 -1.9628849 -4.729406 -3.3280873 -11.992286 -4.631323 2.6231232 2.0585554 10.302592 7.370424 -8.989994 -2.5807796 8.108914 2.8445907 -1.5990325 9.376281 -3.8874114 -14.581309 9.959682 -11.800582 -12.173513 -9.8127 -5.9780636 -10.77099 3.841891 4.3181367 17.61568 -4.552997 -8.394818 -0.27283767 1.6692083 -1.875836 11.331875 12.774283 2.8413694 -3.2472978 9.187026 -6.114335 2.6049905 -8.749368 1.5557419 11.643527 1.7077408 -6.9517674 -2.2686355 4.5896034 -0.84865665 -3.3587513 10.870115 6.7058277 -2.4160817 9.4869585 0.8890306 4.6419597 6.205655 -0.4342918 8.380865 -2.4744985 -2.8369677 7.6265655 -8.99489 -0.29297403 13.057332 -7.494401 -1.4045892 4.169773 4.6919394 4.8864594 -4.9260144 -3.8660138 4.332679 -7.723232 1.1063256 2.238091 -7.903323 -7.38664 11.385798 5.453052 7.301062 -4.9716277 -5.441076 -2.2356658 10.185038 3.835221 -9.662698 3.0749161 -1.4961259 15.154074 -5.169884 4.368202 -1.0401111 -4.2205787 5.3434925 -2.2310433 5.047867 2.6419175 -1.4463118 -4.5082293 -1.8073831 0.32112843 -6.1681905 -12.145623 0.24198765 5.885309 4.7397966 -11.649772 -9.104414 -5.6743674 10.734862 -14.643882 2.5268548 5.210332 -0.98715496 7.7182593 -7.435009 -0.1857472 3.4774146 5.194593 12.142304 7.0409393 3.2976916 -7.79674 -5.6896305 8.8836155 -14.29947 14.793995 6.013458 -6.956661 9.507449 7.101157 1.054901 -10.830021 6.386076 9.873723 0.85905164 8.146986 2.5831864 13.957052 8.270191 -8.857521 0.9357434 2.1864054 6.112107 7.3544497 -7.7547946 -9.3972435 10.144585 -7.390057 1.0613496 0.28632557 -3.48306 -5.615193 0.4934922 4.549861 -0.85194355 11.131685 6.7867446 11.625554 -3.5938914 -13.809333 1.304287 -10.387739 -3.7661166 -11.1263 -5.102919 14.758601 4.12327 -10.281816 -2.8822374 1.2715698 5.9944916 3.9498754 2.744673 -3.300429 -2.576083 6.917242 14.865542 -5.8026257 -1.6358439 -1.6322343 8.785902 -8.801517 2.9747503 7.6348076 3.385801 -0.33554256 -2.4477859 4.6823063 5.757079 10.908154 11.038248 6.3795314 -5.9858007 1.5883762 2.514323 9.136585 3.6528034 3.2501683 3.3377259 0.64564645 -0.63128865 10.06155 10.92175 4.99643 5.530958 3.61033 1.9790298 3.3371859 9.99534 0.11853726 -2.546033 -8.084201 -7.069903 2.9042704 4.08502 -1.1916277 -6.8064833 -0.42749536 -1.0665445 2.4527547 -3.7247696 -7.554517 4.0474463 -2.2679744 -9.064605 -6.492504 5.887536 -1.3274972 8.652592 0.72495234 0.8211746 1.5641001 -0.07679954 2.3455594 4.2364244 9.131442 1.3688277 -4.2493134 -8.472878 -5.2165065 -1.7901075 -3.8828444 3.1972609 -4.136983 -0.8794469 0.42495978 2.478997 -5.509572 -5.6468534 6.805278 2.6639473 -2.8149662 3.166168 -1.6758647 7.412109 8.414557 -7.9014673 -0.4624305 2.2852805 -5.2125034 -1.6684014 -3.119076 0.882976 -4.316225 -5.0845304 2.7198977 -1.5579882 7.9169593 -1.1267318 -3.4391673 -2.4113903 -1.5912921 8.571142 13.901032 0.17817624 -2.3187265 -5.6845465 -0.6207218 -7.718617 -10.546097 -3.8202634 2.005096 1.670185 5.9515176 -11.3302965 -9.954616 -3.280074 14.337579 3.3143897 8.492421 -5.7693725 17.8572 -1.6603799 -4.436453 -16.206678 1.1223191 -2.8507192 6.857289 6.8390207	Sulfoglycochenodeoxycholic acid is a steroid sulfate that is the 3-O-sulfo derivative of glycochenodeoxycholic acid. It has a role as a metabolite. It is a bile acid glycine conjugate, a steroid sulfate and a 7alpha-hydroxy steroid. It derives from a glycochenodeoxycholic acid.
145946120	-1.550432 4.545861 -2.6527102 -2.7184746 -1.2213132 -3.012745 -2.0441892 3.9721336 -1.3617254 2.7869046 4.406198 -6.3979254 1.798994 4.616047 1.0016943 -3.4149907 1.4618025 0.3370149 -10.981885 2.1031525 -3.699301 -4.7097926 -2.226507 -6.08795 -3.0009294 -0.348051 2.4985352 5.544875 -3.1497056 -5.494515 -0.9630739 -2.696484 2.3378668 5.914183 4.9836016 6.6595316 -1.5766968 4.6060615 0.16977082 1.8024775 1.491937 -1.0224206 -2.4204018 -2.8681479 -4.082912 0.8498867 2.3245857 0.8477829 -0.8413021 3.5994675 4.9565444 -0.19580081 1.9925039 4.6626515 1.6486593 -4.0099754 0.27027294 -2.5159318 -1.9813254 -2.0645773 -0.6044005 0.21339794 2.5227506 2.9258683 -2.6760943 2.9263017 1.4949569 3.4997394 -0.31940094 -0.33873743 3.2720196 1.1120673 -5.0114813 0.21913585 -2.4382014 -1.6159064 -3.53682 4.032284 5.005574 4.7788033 -4.024965 -5.5035543 0.031809404 5.117686 -0.114899576 -0.8788809 1.0282023 1.26517 5.706397 -3.0738077 -2.0363142 1.1024555 1.8106904 2.2056103 -0.9314236 1.6453811 1.9727948 -2.353324 -0.9935382 2.3061101 0.21912588 0.13508949 -6.501354 -1.9800894 1.9751567 -0.3326863 1.9548986 0.5901446 0.84847265 3.4262638 -5.182063 -0.783053 -5.132602 -2.3898609 4.01471 -2.0552564 0.99963564 1.5595883 0.9796879 7.823635 4.2341247 -0.4293843 -5.748821 -2.8532119 3.7388525 -4.8475866 7.6828656 4.2028856 0.001252234 5.715323 6.4688463 -2.2467785 -6.790545 4.152541 6.996536 -1.6563268 1.4891294 -1.1303697 8.925997 6.4469967 -1.8895286 -3.6549346 0.6134754 6.345298 7.4649386 -4.801627 -3.3726387 6.4349923 -6.3529935 -0.6810465 3.1003664 0.32566452 -10.597541 1.4773986 -0.43357322 -1.8802738 6.7525554 2.56807 4.592247 -4.66857 -4.982279 1.2768763 -6.3680286 -3.9717708 6.6162815 -3.9146156 6.103507 5.507102 -3.7585316 -1.0715158 -0.2866515 1.9145107 3.1578991 -2.4224193 0.6555475 -1.0542183 7.4853134 3.5555348 -3.2285213 -2.328155 1.415222 -1.892114 -2.613924 0.5802788 4.0688195 -1.2817045 -2.6568623 2.0991058 1.616742 -0.99141884 6.2767115 5.4035697 0.40373898 -1.1872951 -3.4485316 2.359006 3.3398933 -0.42070934 0.27584767 -1.1932911 -1.8966737 -5.6800237 3.371655 5.389511 0.47495228 0.35591835 1.5892041 -2.415636 4.6226287 1.3568838 -0.002567336 5.467477 3.538275 -0.070809305 5.023072 0.55454624 -1.0311759 2.5943232 0.47373334 -1.2235962 -1.2954162 -2.397605 -4.722537 0.44250557 -8.222429 0.32374746 2.5052524 -3.1646094 -0.6330943 -1.5451926 -2.1987736 2.607123 -2.496594 -1.4204249 -0.8662361 0.0955268 2.0513575 -0.73447096 1.0900456 -1.0882912 2.0642781 -4.8879914 -1.1574821 -2.6966693 1.4187722 -0.060308546 4.1248317 -0.8612886 -0.8492653 4.942023 5.464614 0.9371156 2.152989 3.3759344 -2.2399023 -1.2607918 3.703995 -5.076113 -1.3039651 -2.9378395 0.80591255 -6.515567 -4.9867153 1.0360402 -2.8556511 2.5456092 2.3145347 1.4369537 3.4706404 -0.6132497 -0.40393543 -0.08761882 1.0514774 3.620457 3.2359905 1.4644493 1.6477202 1.2867354 3.5849319 -1.6686007 -6.245004 -1.6754532 -2.1899474 0.7730515 6.3996253 -1.7117954 -0.3829117 1.8326485 5.108076 1.5619136 2.7233758 -0.4669642 5.4049973 -2.2282977 1.2615452 -4.030321 1.2694848 1.4745957 2.665448 2.4284074	6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil is a nucleobase analogue that is uracil substituted with a (4-hydroxybutyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
71581089	0.8973 16.221043 -1.5616584 -21.55678 -8.302798 -26.091503 -4.7939653 13.287867 2.4895031 23.713034 17.360836 -17.142569 8.084736 13.965567 13.733645 -19.922974 16.764858 -4.3295784 -51.630478 -3.024703 -4.7922525 -26.785341 -21.893265 -27.44907 -19.108791 -0.8040763 9.349571 46.26099 -12.224782 -21.533813 -2.5284507 -1.4257925 9.483482 14.000958 39.87136 12.127352 -4.1088777 22.172283 2.5833046 -1.0131121 3.5566406 -3.927926 -3.2447863 -19.087 -25.966257 9.551561 0.36023504 10.576808 -4.0859585 28.79171 26.774488 -12.582398 30.093079 24.34053 28.746967 -9.55833 -11.327504 0.7693661 -8.344256 -20.750984 16.88184 -22.767048 5.7403975 34.0214 -16.197113 9.890106 10.984726 -6.3251324 21.738976 -6.6437798 13.808175 15.796972 -40.296406 11.311113 -7.547197 -2.160556 -32.927883 17.22621 9.823211 -9.773662 -23.807678 -6.5261817 -12.271985 12.807287 8.223397 -1.7567554 13.922508 -2.7238867 25.220327 -10.17567 -4.6401896 8.895577 24.944868 6.4867864 -3.891979 -4.901542 24.946108 1.4976283 12.296956 -6.5579453 18.947195 0.34615806 -31.198267 -12.054865 -5.9261923 14.238998 -2.8611047 -3.6661537 17.562593 19.090626 -18.121096 10.753518 -25.276577 -5.2933683 6.370373 -17.665657 -16.005886 12.494795 23.772036 36.529953 32.131226 7.1907954 7.0670857 8.384373 10.872586 -55.690323 38.273792 31.21062 -15.091921 31.479605 16.093863 -0.7748502 -35.43812 30.46627 43.40262 -3.2398233 4.8799553 6.2790194 60.894024 35.486996 -24.114931 0.14315146 -0.9608868 22.656073 36.170425 -65.62078 -13.298237 26.571756 -48.0796 7.9749594 -4.13814 2.8565094 -49.00202 19.700304 9.520085 1.2954733 32.748714 42.04827 58.635292 -20.497114 -52.216187 10.898098 -18.634918 -23.172255 13.5197935 -6.0895877 30.636915 32.348232 -28.65794 6.271167 19.08879 36.84902 5.203885 6.9999933 -18.579012 -9.355505 44.587025 33.25968 -15.37272 -16.202347 -9.168152 2.71432 -27.37107 -1.85576 24.459917 5.4769354 -7.8451014 -6.09764 4.030329 4.322723 8.202631 38.799484 14.328215 -5.628745 2.8601494 12.002975 20.359789 2.092981 5.237056 13.634022 -5.1888385 -1.026616 19.17481 26.259684 3.161399 -6.055511 4.573297 -9.066691 8.545291 11.134354 -13.617608 7.519373 -5.57966 -25.806479 5.911317 0.89413285 4.5356393 -1.2450883 28.358437 -9.81892 -4.6674147 22.154665 -19.307657 20.56471 -35.834526 5.9852343 -19.038624 10.128894 2.496926 11.4451065 3.204829 9.610193 -10.449369 -14.328966 6.218835 4.6978526 21.44033 -16.026407 -24.27778 -26.323263 -5.9661994 9.656232 0.45545563 -13.31013 3.6432548 10.650031 -0.21774103 -7.1330366 -10.691653 20.234837 11.872487 0.6460194 -2.5294554 7.959919 10.484527 0.68376064 13.269314 -30.188223 -14.075217 -3.7525513 -10.683664 -32.574074 -9.267811 -1.5821126 5.7171645 13.072595 17.43408 12.862742 20.427284 -10.064457 -11.841326 -4.3208756 14.036578 5.586996 15.869077 32.879616 -4.6098475 -6.8767343 17.2474 6.2297354 -23.883503 20.82425 -16.204994 -5.5413074 25.0348 -13.212695 -7.3285522 -9.325208 36.759182 21.092863 26.012651 1.8166118 28.451012 4.1587834 3.1962109 -28.428368 1.5406575 10.0105 15.292909 10.205066	Beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->4)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-).
45266798	2.788075 4.8115177 1.3923714 -10.136405 1.2723653 -7.561174 -4.1208434 5.552008 -8.928692 3.7043781 7.9751 -15.788444 0.76264334 -0.99982667 -2.6476727 -4.7430277 -4.1921983 4.1274076 -13.07361 1.1640631 -10.0795765 -6.231417 0.47883978 -17.404255 -5.355155 9.252198 1.4132545 12.640814 -7.283499 -6.704358 3.028816 -7.8126183 -4.192552 9.109889 9.970738 7.8942747 -7.646941 16.250906 -5.042192 8.757409 -2.9161046 -11.274054 -3.0152676 -3.7091966 -12.457018 -2.3496435 -3.9621823 3.814789 0.4436667 11.865597 9.020436 4.641181 6.117013 7.265507 5.766774 -8.187122 4.80663 -0.1205986 -0.48776984 -5.540381 -3.1581097 -17.099981 4.1498585 19.308792 8.919268 -0.5406314 1.7322272 -1.3180163 3.1366951 -2.6450903 -1.8329387 -0.40086997 -7.034342 7.6332088 -3.1866143 1.4963138 -1.6449866 9.346303 2.2254198 3.841276 -10.681649 -0.68096095 1.2068188 9.522313 4.3165007 -3.8095963 6.307995 3.21947 19.650707 -6.1194515 2.5537949 7.044937 5.911916 -2.6493888 1.9842207 2.998885 -0.3885508 1.5022469 5.3905497 9.401315 7.6745696 5.7975755 -7.1851015 -3.5669324 -8.861591 6.5676208 -0.2627101 4.3203464 2.3492565 12.892217 -6.987754 3.093626 -13.1967125 -1.8097879 2.328011 -1.6889583 -2.1962636 7.362125 8.592906 11.630039 14.384642 6.728928 -9.810709 0.34694955 4.343848 -17.782475 10.072591 15.216013 -1.0036944 5.355572 17.132109 -8.403057 -7.063428 6.5619354 7.8292475 -5.27372 3.8465998 4.76482 17.8443 -3.4533877 -11.11969 0.4510207 -1.7157587 6.686626 14.230477 -20.683542 -4.9679046 11.135197 -8.719209 2.4946935 1.5548117 -0.648443 -11.667855 6.33734 -4.995345 3.1847067 7.760718 13.90687 17.73709 -0.9620998 -12.368435 2.8144736 -6.661823 -11.417064 9.886643 2.1523538 9.654281 11.506073 -6.1569867 8.652497 3.6096003 15.015578 -2.6881876 1.2580307 -5.1762276 -2.3414097 18.308382 9.715013 -18.014187 -21.798342 2.6355796 2.078475 -7.034311 3.0292292 11.020777 5.764883 -3.9616902 2.6038435 9.170333 13.954886 1.960652 16.88174 -5.0837564 -2.115479 0.981022 1.4972216 1.5607603 8.085097 6.1311593 1.9690578 -6.031662 0.13560836 4.9621863 5.136986 3.6908388 -10.845478 0.38327172 -0.25216657 1.445296 1.3192453 -3.1258168 -2.3453457 5.706546 -10.374481 -1.7495222 0.15562038 -9.794753 -1.8785489 10.389895 -6.4996195 -4.1924186 5.463537 -4.7869534 6.3378305 -25.81653 2.6853442 -6.77504 2.5917907 -9.32609 11.489492 0.93213326 3.914316 -6.6826544 -7.665521 5.300012 -0.9619308 13.95303 0.20185243 -6.796419 0.15191434 -2.5298254 -2.2892394 6.674233 -4.46912 7.617411 5.2210093 0.93893564 -5.5546594 -7.0178847 8.126749 6.976208 0.051914535 -0.942265 4.5606613 0.009662941 -4.4621253 7.4486856 -7.8654623 -8.453059 -2.367874 2.1475124 -6.7933636 -0.78968805 -4.817387 8.109628 2.2039332 1.6031823 -8.128354 10.725011 -4.2064795 -3.899791 -8.140317 -1.9013044 1.0029925 4.530818 11.888368 -3.9197588 -4.555786 10.264805 -5.732996 -9.055924 -0.5242453 -4.659502 0.60195524 13.956929 5.3126082 0.8502241 0.19907552 8.11396 5.69126 10.047541 4.125027 9.558601 -4.873241 1.4851484 -13.918729 4.95362 -0.23717906 3.9009004 8.300967	Phthiocerol A is a lipid-based glycol consisting of (3S,4R)-3-methoxy-4-methylnonacosane having (9R)- and (11S)-hydroxy substituents; a characteristic constituent of the waxes of tubercule bacilli. It has a role as an epitope. It is a glycol and a lipid.
638129	-0.41508108 1.1096276 -0.72896594 -1.0976107 -2.5232306 -4.256504 -0.750939 0.52672553 -1.030509 2.0519168 1.9308536 -2.2025626 1.1973985 -1.0257634 0.6105972 -1.1007713 1.3156009 -0.8607424 -3.5423546 1.3889372 -0.37984955 -2.7209122 -0.73175466 -4.252631 -1.6942084 -0.1419209 2.0406709 4.3416023 -1.481938 -2.8676445 -1.4614533 -0.8181175 1.0089393 2.8551102 2.125731 2.5689602 0.058996104 2.0414228 1.6587027 2.6047227 -0.80497676 1.9606594 -0.032651793 -0.9096151 -1.9223756 0.6703549 -0.43175292 0.13763466 -0.7221126 1.2072862 2.4933605 -0.1392676 0.2537164 2.2246208 1.4891126 0.91618544 -0.57475996 0.6259992 0.5292561 -1.8013781 0.8010814 -1.3828694 0.6106334 2.7383757 -3.203556 1.9699459 1.6494113 0.6521754 1.724037 -0.26117572 2.6106005 2.7109945 -3.9386187 -0.39401102 -1.5745376 -1.727111 -3.832394 1.1330949 1.1309197 1.7434363 -2.066108 -1.9848002 -1.037371 2.3528721 1.722974 -2.4401956 -2.5895882 0.13968366 1.0818064 0.41464722 -0.39469868 -0.022507817 1.0648934 2.8481586 -0.92252254 -0.16518432 1.436099 -2.1133862 -1.6343783 -1.1331967 2.0979326 -1.3797451 -2.200399 -1.9269589 -0.97819126 0.4604839 -2.135571 -0.08177249 0.017956391 1.626909 0.37682033 -0.24645548 -2.8215153 -1.8001543 0.19529836 -1.3434356 0.2995628 3.5848758 0.9564754 2.9209833 0.48926824 -0.0077561177 0.8860676 -1.094507 0.12775183 -1.8912549 3.6289546 2.6052036 -1.7755191 1.0518965 0.94336474 0.5347084 -4.1011558 2.4298606 2.7283752 0.44246304 -0.49516556 0.023434341 5.9252734 1.7890182 -0.62173194 0.20571862 -0.97144383 2.437229 3.1853406 -6.0296535 -2.227568 1.5767174 -0.6245511 0.5344975 -1.1717749 -0.7960347 -2.5751774 1.3052242 2.2233322 0.0077452064 2.844287 1.6435235 3.56298 -1.448469 -4.5728 1.050224 0.6834087 -1.9657172 -0.286753 -1.581715 4.2987328 3.5827415 -3.301424 -0.050740615 0.22055136 2.8391786 1.314092 1.473224 -1.0474846 -0.4120928 4.045584 3.1464286 -1.3618265 -1.9680195 1.3417053 -1.8225617 -4.3657966 0.51397765 1.1169603 0.7818333 -3.5538878 0.010832757 0.21250805 -0.039262503 2.9120615 2.3681748 2.4679615 -0.7087845 0.09585301 0.9921197 4.2056 0.108032376 1.0612704 0.094532385 -2.0377288 0.80829734 0.12980215 2.8057287 -1.3011957 -1.2501403 2.6585996 -0.5917578 2.015982 1.0642384 0.051343277 0.8882325 1.0395385 -1.6017963 3.7971447 -0.1788952 -1.5194147 -1.8877933 2.5168536 0.44870037 -0.28259292 2.7916753 -3.290844 2.0832403 -2.8558161 1.7204041 -1.1439035 3.2012682 -0.905805 1.7952158 0.6907262 1.9452376 -2.2769067 -0.9643698 0.35158706 0.12186164 0.10394015 -1.4146065 -3.7831516 -1.6687344 -0.31299692 1.487752 -0.6251014 -0.033637002 -0.1439881 -1.7163777 -0.52066445 -0.030810975 -2.4621472 -0.5858688 2.618869 0.38288993 -1.1799805 1.0738118 -0.37045616 -0.58364505 1.756628 -0.65867984 0.129277 -0.86938 -0.39699832 -3.4125876 -0.7177957 -1.2156541 -1.2311089 1.2691984 2.4497697 0.23950908 1.160854 -1.8211775 -1.2777222 0.051758543 2.0516262 2.7770574 0.42739704 0.80109644 -1.6265229 -0.032620043 -0.8682195 -0.11295277 -3.4970732 2.563929 1.2087015 -0.8945359 -0.16299528 -0.8800125 0.41974968 0.43343323 0.89092624 1.0208766 4.0952754 -1.2770073 0.97013277 -0.9320693 -1.0907984 -2.7258146 0.7493292 0.09884009 3.3639822 1.8535244	Mesaconic acid is a dicarboxylic acid consisting of fumaric acid having a methyl substituent at the 2-position. It has a role as a human metabolite and a plant metabolite. It derives from a fumaric acid. It is a conjugate acid of a mesaconate(2-).
146014739	-1.5011673 4.0143065 0.16846174 0.009485364 -1.2562981 -8.107695 -2.5551493 -1.4673004 6.463293 3.1413245 0.98015696 -0.22608583 -5.0128293 6.2223787 2.8701234 -0.8832638 5.822815 -3.958352 -15.010273 6.595764 -3.6527295 -12.2828245 -10.961989 -0.0389753 -6.8141165 2.819939 -0.084629446 4.666336 0.91590804 -5.409143 3.9032242 -3.1636627 2.1516368 6.9381843 11.969315 -0.92312706 -1.8968309 6.6737947 -2.0693157 -2.6205413 -7.01273 3.2248235 1.7487316 -0.5405132 -0.1207489 -3.7446113 1.7912027 0.9095613 -1.0503062 11.602051 5.822073 -4.2987366 7.0180445 -0.5266088 8.203039 3.769089 -3.2561624 7.3001003 -3.2076263 0.44356257 4.572286 -3.9051359 0.17159279 8.766863 -3.1621923 -0.24292117 2.680582 4.84458 -0.463247 -3.713355 -1.905813 2.4018204 -6.9144626 1.4197688 3.1907113 -2.520024 -7.1769705 6.6497107 1.3009245 4.7318807 -6.9733105 -1.3645573 -0.8582741 4.6453037 0.79592466 -4.963798 5.5329633 -2.7537541 6.9163165 -1.6024306 -0.38474032 0.37705475 -2.041337 2.364023 -3.037567 1.0841358 2.8755019 2.6501195 1.1379871 -3.0198243 5.531727 -4.0200663 -9.351151 0.38019645 8.393987 3.1836436 -0.33955187 -1.8418462 -1.4631301 2.1674204 -3.6619804 1.578655 3.4843082 -1.1509662 11.165576 -6.9160237 -1.0708232 1.6429871 6.9129853 4.591317 3.1213264 2.9651196 -5.9950275 -2.2194054 7.0087404 -12.67998 11.53732 2.6350527 -6.7928753 7.3495097 0.44337475 4.0928307 -9.534792 9.803125 14.925967 1.4422078 3.8139622 -0.6557928 8.528514 9.296444 -2.5971653 -2.0366135 0.40392813 2.4637392 6.418173 -3.2466285 -5.252176 8.321163 -8.834806 -0.08997585 2.460629 1.9051001 -8.348254 3.536174 1.1087828 -0.31433165 11.115303 3.1207857 6.9410267 -4.945998 -9.350134 0.89181036 -6.3766003 -2.4018495 1.642168 -1.3539863 15.135861 6.5058894 -8.509081 -3.3275945 3.2926912 6.0563307 4.026673 -0.6983366 -4.435583 0.1455864 4.7875757 8.287084 -2.0801406 -0.02956459 -7.507718 1.182218 -7.1392117 0.5827722 0.93050724 -3.0012295 0.5246414 -2.2832196 3.2968464 -0.6955581 3.5130575 3.2874157 -0.039856225 3.864674 1.8120253 2.1013703 3.5230753 -0.7811662 2.792885 2.1454964 2.0385833 -2.6545475 4.511697 10.55609 2.4952676 -0.3309207 0.898415 0.8569364 1.5611396 4.852066 1.2758282 -2.0537415 -3.6456912 -4.9393764 -2.5239959 4.8971424 0.81820524 1.1429617 1.2190416 -2.4585464 0.16484258 -5.742366 -0.34650117 5.061896 -3.286754 -7.0067754 -4.701839 -0.10400139 2.2345033 3.0663464 -0.48254606 -0.42989266 3.3116138 3.3649619 -0.5410856 -0.28334886 3.7494133 0.5992492 -6.074728 -3.9558222 -1.7087457 -2.8948677 -4.095348 -0.9299006 4.42556 -1.1380596 0.8384479 -2.5364807 -2.946968 -4.7989697 3.8710036 2.6347327 -2.1287665 5.9465113 3.132173 4.3839 2.3623066 -8.470063 -1.9821036 3.7750125 -5.9189057 0.7176074 -1.2736379 -1.4346865 -1.9208809 -2.914651 3.1056232 0.68894374 7.723804 1.5146055 2.202771 -3.2824345 -0.33356535 2.6546693 9.638813 2.3505387 1.8443878 -0.7792745 0.32399437 2.5110123 -4.7042685 -4.5817995 -0.56405294 4.7344995 6.0028825 -7.2571898 -7.8796873 -1.7101859 8.427832 3.4015262 3.5589066 -5.2247725 13.473628 -2.6791258 -1.8905089 -11.77061 0.4153246 -3.8700507 3.1717255 3.4987674	Spectinomycin(1+) is a secondary ammonium ion derived from spectinomycin by protonation of the secondary amino group located between the two alcoholic hydroxy groups. It is a conjugate base of a spectinomycin(2+). It is a conjugate acid of a spectinomycin.
289	-1.2337934 1.5825518 -0.6719668 -1.5250826 0.84542304 -3.3601832 -2.0528438 0.9864699 -1.6879517 0.83293784 2.583484 -1.8352193 1.0305732 3.1054685 2.9112518 0.03006351 1.5184952 0.48427296 -4.16888 1.8587308 -1.4552138 -1.483777 0.7607385 -2.3772626 1.2247859 -1.0236528 -0.24318431 2.783905 -0.62606025 -0.9546325 -0.8161066 -0.6099549 1.2233363 0.9767459 -0.17209783 1.5007187 1.1271197 0.55873173 0.06429395 -0.70847225 -1.4211756 0.7788197 0.98536515 -1.9296064 -0.63733023 -0.92665803 3.4191496 -1.2700392 0.27810588 2.7541656 2.7472637 0.57782125 0.9798919 0.82813394 -1.9149153 0.544854 -2.7763143 -1.7712047 -1.7718027 -0.16482908 -0.7671097 -0.663031 -0.061525937 0.56213754 -0.38924587 0.00026798248 -0.43978488 0.1367753 -1.3838985 2.073504 0.88438904 0.52636164 -0.30032507 0.79953897 -0.77031165 -1.9906913 -1.8943393 3.070487 2.1468754 2.49612 1.2188535 -1.4457384 0.06787938 -0.48646948 -0.7782699 -1.1789258 0.647074 -1.7985241 3.508364 -0.60549474 -0.061022144 -3.268148 0.036699027 0.71465623 0.903303 0.9904699 -0.3294796 0.34810388 -3.2962503 -0.29854628 -0.23656625 -2.1749902 -2.715627 -1.1479633 2.1589355 0.63731325 -0.65299106 -1.5984479 1.0351411 -1.5097494 -1.3520306 -1.9953568 -1.3390033 -0.511268 2.9181457 -2.101088 1.3626132 -0.4659735 0.037653476 2.2408607 0.581775 0.3262095 -2.6198277 -0.7731913 3.4190185 -2.490582 0.71562016 2.0174735 -0.76271224 0.22827744 1.1421714 0.41332874 -3.1552513 -0.6888936 2.946946 2.5041792 -1.4698528 -2.4546967 0.8551495 1.9475362 -1.2114373 -0.11157781 -0.2705576 1.8774351 4.648712 -2.8767219 -0.47050244 0.024317544 -2.519119 0.83584696 4.255331 -2.362702 -5.752224 1.5815097 -1.39967 1.2152543 1.8664341 -0.065737784 -0.5488529 -3.3369796 -0.6074846 -0.11972711 -0.6818893 -1.1760575 2.5356264 -0.8127975 5.36278 1.6098297 -0.89131194 -2.345084 -0.46100745 -0.022745773 2.7623878 -0.40008342 1.4593163 -1.1960814 1.6906836 -0.2265048 -2.8729985 0.83748627 3.0220952 -0.99042374 -3.81674 -0.8304747 1.6565355 -0.46295738 -2.7063575 0.8798249 -1.2598994 0.8280812 2.522169 -0.53280497 0.22395979 -0.7912208 -3.4184325 -0.0741445 2.318007 -0.81186396 -0.6796215 -0.57760656 0.69637764 -4.3907237 1.3749841 1.4465253 -0.25914323 -0.6971285 0.16168523 -0.82825506 2.687019 1.1649392 -0.32438707 2.8782995 -0.16524434 -0.12839037 1.6198857 -0.18280092 -1.4434587 1.3681853 0.031128943 -2.1120248 1.2242599 -3.2391458 -1.6916916 -0.72696126 -3.0888896 -0.42232424 2.421512 -0.32199392 0.24411218 -1.7747597 1.7073984 3.3297515 1.0429242 -0.18942463 -1.7947159 -0.18475649 -1.8616316 0.286902 -0.013178499 -1.6539053 -0.065168366 -1.7618879 -1.6486478 -0.005797477 0.5594173 -0.9683758 0.39496088 -0.671829 -1.0617852 1.6220119 0.4399168 3.1148915 0.7287041 0.0807931 -1.3259915 -0.18666476 0.6887414 -2.8571932 0.03089337 -1.566594 -0.59760356 -1.5804784 -2.7136772 1.0777372 -2.6495216 -0.7592972 -0.4897027 0.80334675 0.4554767 2.3574333 1.4706383 -0.9359493 0.1685302 4.0594907 3.0719748 -1.3248532 1.8754212 2.3829818 0.8365492 -0.3175767 -3.1319368 -3.0546212 -2.043201 2.2865512 2.039188 -1.9314063 2.1064825 -0.3879943 2.4628134 0.5551067 0.51506287 0.68344015 2.2251475 -0.33272913 0.7163199 -1.5396667 1.4430429 -1.1077149 1.180073 1.2316524	Catechol is a benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other. It has a role as a genotoxin, an allelochemical and a plant metabolite. It is a conjugate acid of a catecholate(1-).
10975	1.7832795 -0.65092844 0.8327876 -2.1451707 -4.1233206 0.5293894 -0.6669537 3.0895228 -2.1056263 6.4985857 1.6638147 -0.47739562 2.4339657 3.0179734 -0.09778219 -1.0892272 7.819294 -0.7628182 -3.1690965 -0.35187417 -2.8675642 -2.2922547 -1.8442227 -5.5883555 -4.1445723 -1.0488493 2.4698343 7.2381473 -2.538117 -0.6801452 -0.7774615 0.094694324 -0.00021542609 3.2860882 3.6789274 1.2888976 1.5413084 3.1720634 -1.5650294 2.4780567 0.4998224 -2.4687064 2.1625996 -1.2948337 -1.9713523 -1.0688945 0.78157353 -0.78236187 -1.0037204 2.1539278 2.6554484 -0.3672627 3.9953585 1.4866881 1.5831145 3.264401 -0.23902394 1.1552517 1.0002182 -1.2896863 2.0023437 -3.480601 0.14982696 6.447408 1.5576322 -0.0057234764 1.403871 -1.0971923 4.2840114 -0.7925707 0.78580105 2.921396 -3.6109817 2.7402499 0.009953871 0.13494697 -3.5579345 2.0502467 2.2388887 0.6701523 -2.8978534 1.1792207 1.2334472 3.3251383 1.6586547 -0.90955555 1.1800418 0.5952289 4.27213 -0.6073539 -0.7554679 2.2529597 2.302165 2.136493 -0.45964807 0.31964582 1.2523777 0.21393652 1.3429859 2.5644062 2.6568341 0.506991 -1.0564892 -0.8111014 -2.823817 1.6500725 -2.5170572 1.437311 2.9626381 4.0557413 -2.3380222 -1.2722592 -5.094347 -2.0392547 -3.376594 -0.5907157 -1.4534386 -0.33699462 1.8530353 3.4491441 1.4664408 0.46428746 0.7521747 -0.8683549 -0.6073624 -4.4562387 1.4266977 1.8540065 -0.82794553 3.295072 2.0663517 -4.0169425 -4.0011573 1.1493704 1.8454802 -1.0027862 -0.14488979 2.238206 5.5404987 0.0864741 -4.9986105 -0.8976906 1.5963384 4.031438 3.5916739 -7.738488 -1.9826635 2.7370105 -5.6410465 2.1073704 -1.7852864 -2.154663 -4.8185315 4.8176746 1.4634123 -0.58917785 -1.34117 5.5913963 5.5173173 -1.1076331 -1.6838529 3.284943 -1.1162423 -4.113688 -1.945032 1.9325049 1.6457422 4.4841046 -1.0566378 0.5156605 0.64424336 3.3404987 -1.5652092 -0.0811058 0.38819546 -2.5191042 5.1551657 2.3658013 -2.0857632 -0.37365904 4.2864456 -1.2913699 -0.595341 0.2244043 4.0450716 -0.8973001 -4.2864957 -0.0706483 0.65021205 1.8217463 2.8646247 3.2944584 0.4317577 -1.6004251 1.8482423 2.89063 2.344169 -0.71456075 2.261686 2.2063668 -1.8933603 -1.0126472 2.7010772 1.080552 -3.480449 -2.2334354 -0.10319619 -2.0848858 1.9421405 -0.13812065 0.8314574 2.495605 -0.02585674 -2.43591 1.5878031 -0.09436141 -1.5316992 -1.5954965 4.395699 1.1754018 0.9679287 3.23249 -1.8091413 2.259308 -7.4451723 0.6387042 -1.9678597 2.2856479 -0.7994617 1.781362 -0.1952714 0.5061181 1.3556846 -2.8979573 1.1846818 0.7038765 3.0143375 -1.2102244 -0.77995694 -3.3534284 0.33576006 1.7186067 2.256409 -3.5776768 0.07571065 2.2568388 -0.54407686 -0.932428 -2.0576289 1.3533158 1.4296478 3.88146 0.819806 1.2646871 0.17275456 -0.545093 2.5236626 -3.3639197 -0.9805152 -0.14471647 -0.46362555 0.52989125 -1.8814962 -4.4475727 -1.2814724 0.78684646 2.9830954 -1.0377036 2.3089733 -0.39883703 -3.4016712 -0.8394464 1.2112377 1.5820775 0.5739303 -0.77565575 -2.4372494 3.0289307 0.46233132 -2.1479704 -6.9241 0.40467012 -5.349455 -0.89352465 0.7275027 -1.2498835 -2.888084 -2.634251 3.8255296 3.2776878 3.7932334 1.6477888 4.808144 0.6307393 -1.0493513 -3.7548645 1.7758052 3.8406768 1.2062417 2.1613305	Myrcenol is a monoterpenoid that is oct-7-en-2-ol substituted by a methyl group at position 2 and a methylidene group at position 6 respectively. It has a role as a plant metabolite and a fragrance. It is a monoterpenoid and a tertiary alcohol.
16750024	0.06166514 3.4216812 -0.13319562 -1.2966436 -1.0609818 -3.9415367 -1.2009742 0.9806954 -1.9593072 1.2848372 1.4578727 -2.733679 -0.59975034 -1.9439174 -0.62486863 -0.4241369 0.16138399 0.23867145 -4.9296193 2.4433453 -2.7199988 -4.339582 -0.45582527 -3.6612768 -1.8473511 1.0045828 1.1604366 2.8780491 -0.72823924 -3.1404552 -1.1551871 -2.4690263 0.036251813 3.1122177 1.3886192 3.1108422 -0.21224388 3.1816723 0.2602632 3.7676125 -2.665684 0.08153672 -0.012725033 -0.316109 -2.8006074 0.8557385 0.061054707 0.057943553 -1.6022723 2.2250013 2.7501783 1.7035686 1.405085 1.2603787 2.4758277 1.1095932 0.62700516 0.628275 -0.38277888 -1.1875346 0.58899575 -2.980815 2.4155564 2.6602037 -1.5083419 1.2704754 2.4221861 0.32745528 0.61954325 1.1602579 1.7453951 3.4105792 -2.6295884 0.47469622 -1.3954192 -0.688638 -1.1913633 0.44524935 1.5425377 2.547961 -2.5811648 -2.2199621 0.17757085 1.5159142 1.8377404 -3.5393941 0.39174306 2.419222 2.9158478 0.62352425 0.11179624 0.34462136 0.092542306 2.05855 -1.1957037 1.7618519 -0.06252192 -1.2597033 -1.7515724 -0.6086102 2.731546 -0.32405752 -2.9662414 -3.1381755 -0.5574386 -1.0339214 -2.4635208 1.179514 -0.59912944 2.7878134 -0.6068262 -2.246618 -2.9588146 -0.28639874 0.7826273 -0.32758948 0.4728543 3.0650485 0.33095634 1.5283624 0.6359574 -0.5560582 -2.4439511 -1.4324698 -0.24968486 -1.3854039 3.706361 3.877603 -1.4670871 0.9956826 3.1079378 -0.079694316 -3.854288 2.972698 2.928953 -0.28969806 -0.25586393 0.13150072 5.7283864 -0.4674089 -0.8756838 -0.550811 -1.2621831 2.1576545 3.79883 -5.435545 -0.81004626 2.4775288 -0.75765806 0.8646355 0.22355607 -0.40767598 -2.7786076 -0.0065230057 0.88827395 1.2700707 4.984336 1.9003843 2.3481631 -0.353118 -3.8887818 0.82355267 -0.7573662 -2.580778 0.40270543 -2.5252202 5.819907 1.7998699 -2.729972 1.0752301 -0.5917974 2.2912462 2.3069365 -0.41054654 -0.020030878 -0.42123133 4.607605 2.6368804 -2.3552225 -4.1658688 1.8306787 -0.74804616 -4.1765647 0.39154828 1.8163043 1.2882107 -3.4781961 1.2915382 1.6265014 1.234411 3.1348104 3.8477714 1.1678295 -0.63273233 -1.078176 0.91199005 2.9583125 0.6492739 0.27898324 -0.9129359 -2.7186856 -1.1918858 0.9112138 1.951989 0.55244637 -1.4314369 1.2624271 0.39771926 2.1207378 2.0344365 0.9026096 1.1220787 1.7955056 -0.9306239 2.246462 -0.5508339 -3.1399612 -1.9901861 2.4628305 -0.5497063 0.13114914 2.2007415 -1.4093409 2.2828083 -4.6726503 0.4360586 -1.0612992 1.4878912 -1.2839528 1.4540834 1.3925906 2.1435094 -1.4654981 -1.32265 1.8083723 0.22685681 2.4312325 -0.58604234 -2.9516513 -0.6496526 0.40547276 0.75338304 0.21617635 0.044839434 1.7608602 -2.491578 -0.88586116 0.2426561 -2.7665446 0.028863113 3.254405 1.586962 -0.77791345 1.4619648 -1.5980737 -1.2917194 2.8048794 -0.8049464 0.31864524 -0.23855415 1.0543205 -2.9979515 0.82564986 -1.4542155 0.154476 0.382993 1.5194494 -0.97921145 2.1173825 -2.0227244 -0.60698926 0.48701006 0.48118758 1.5859681 3.6719587 0.25719106 -1.6905894 -1.744436 -1.2271008 -0.57401013 -2.397076 0.13113356 1.066156 -0.108127505 1.7078502 -0.018671326 0.7756792 0.41244024 0.6302186 -0.53503215 3.2773142 -0.073605046 1.6422616 -3.0242648 0.32989272 -2.643753 0.7553708 1.0056896 2.6937418 1.8330226	5-chloro-4-hydroxy-2-oxopentanoic acid is a monocarboxylic acid that is the 5-chloro derivative of 4-hydroxy-2-oxopentanoic acid. It has a role as a metabolite. It is an organochlorine compound, a 2-oxo monocarboxylic acid and a 4-hydroxy monocarboxylic acid. It derives from a 4-hydroxy-2-oxopentanoic acid.
5288565	8.266713 17.380703 8.144848 -7.0265493 3.3208468 -25.093122 -2.4990418 16.594154 6.568636 16.286512 15.937981 -11.5201 -1.7434679 6.4659553 5.3885307 -11.147983 8.454992 -2.2893584 -30.767843 12.121229 -23.45104 -19.49939 -18.445831 -17.919558 -17.943668 7.407496 5.7920284 19.131887 -8.997644 -15.765304 -3.5021915 -3.0634966 3.316273 17.193672 18.46505 8.859191 5.846945 19.323662 -0.5423697 8.776042 -14.845108 -0.48724186 -2.5462022 -8.069649 -17.277939 1.9530635 10.344234 -1.5170555 -5.454761 7.293396 23.29337 -1.0824478 15.563767 10.505871 20.014666 -1.9425468 3.999876 -2.4299116 -9.754308 -12.248728 8.068882 -13.399039 9.538398 12.544605 -3.2267442 -1.3902551 9.081334 2.0128295 5.9130764 1.3695545 0.929755 9.199078 -21.315973 7.280883 -2.678307 2.0464425 -19.051859 5.992675 6.292931 5.5122533 -8.154362 -11.808215 -1.2472795 6.551 3.8241897 -3.0811687 12.866039 11.711128 14.106933 -6.9110284 -5.39715 -0.3752644 5.6471257 4.3185945 -9.241837 1.5734053 15.67769 -0.87855583 5.2988267 3.1923945 10.339868 8.839033 -9.283044 -1.7857962 -3.8205528 -4.309588 -0.6061585 -1.1875408 9.230005 22.761051 -19.139936 -5.813143 -13.671935 -3.7378113 15.07801 1.0607752 -2.3544898 -0.80883145 13.8876915 12.141876 19.255587 -3.7948666 -24.951015 -2.5090215 9.769758 -23.12693 28.405437 16.25489 -2.0483828 22.539057 13.046723 -0.8870717 -18.446587 18.388733 24.219507 3.1695175 8.515498 0.30867964 28.619148 14.745778 -2.5765176 -6.913738 4.5438423 18.702293 28.299118 -24.157827 -4.313621 26.825613 -21.54077 3.4748862 14.765134 -0.48124775 -23.906467 1.6908801 -5.694416 5.641416 17.734104 20.202354 23.327791 -9.863652 -14.605922 3.9700277 -20.833565 -12.324935 6.968928 -13.221714 28.934402 13.305977 -19.746664 -0.95584625 7.8887753 13.440645 11.785677 -5.829563 2.8224516 -8.620829 24.96527 12.576872 1.177997 -5.516652 4.7021823 -1.9410193 -7.9905367 -2.3902063 10.888554 -0.707637 -4.4425206 -1.2971549 3.0905652 0.14116275 16.92936 13.446181 3.3344727 -2.679918 -7.616152 7.129792 3.9293098 -4.205838 -3.4844778 -2.1768966 -11.744428 -12.116028 12.46715 19.316727 0.67776793 3.739764 3.6531215 -2.3314276 14.1551895 14.155361 4.076019 3.0624647 -0.6270875 4.257179 0.21656007 11.247015 -6.6748223 6.8856487 14.249526 1.1740804 -1.4323002 -9.090904 -9.5279875 8.119512 -17.93908 -13.084892 -3.1977274 1.8219297 1.4378805 -3.2865393 -0.013177972 14.261255 -6.177269 -6.2147856 1.8928741 2.3610067 19.620207 -5.822605 -2.1332688 -5.0325074 9.247795 1.1430949 -2.2098315 -7.9670534 14.034599 -1.4575619 3.2464218 -5.222636 -4.6834397 -2.1059732 15.782669 10.371985 6.2513723 1.0983721 -4.411025 8.41062 5.412584 -19.89609 -4.562808 -3.5314343 -0.2622359 -7.3407965 -1.9292805 -4.300186 6.6388907 -4.2246227 6.0307713 3.6610847 11.281737 -6.3603044 -0.45182374 7.598834 16.870651 1.9515824 24.41632 3.2829447 -1.450634 -13.348912 -2.4367075 2.8782632 0.2813703 -7.0965395 -11.869617 -1.5487226 14.333401 -10.769221 -0.52292067 -8.998022 9.156976 -4.3628263 20.900787 0.7134465 16.673374 -8.045066 2.9009185 -19.186735 -3.801604 12.094309 9.440032 8.137033	(3S)-3-hydroxy-3-methylglutaryl-CoA(5-) is an acyl-CoA oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of (3S)-3-hydroxy-3-methylglutaryl-CoA. It is a carboxylic acid anion and an acyl-CoA oxoanion. It is a conjugate base of a (3S)-3-hydroxy-3-methylglutaryl-CoA.
187238	-1.1324601 2.5617251 -0.73241496 -3.900122 -1.2911645 -2.950247 -4.137159 2.667011 -2.4256947 1.3767995 5.0097713 -2.8490014 1.1177068 5.397765 3.0126016 -3.9706304 5.902838 1.0705783 -13.204407 5.045606 -3.9746978 -3.312627 -1.0339268 -7.122627 -3.6892173 -1.2249045 2.044816 8.0071335 -2.746049 -4.0110445 1.5830482 -0.67068166 1.7708737 6.486917 4.1782417 5.4339957 3.7732484 3.1066482 -0.5802573 -1.0357363 -1.285331 -0.04612174 -2.7890031 -6.1732893 -0.29794094 -1.119325 7.5511703 -2.7018201 -0.91980654 5.3270864 7.9948354 2.3200676 3.7681272 3.5325174 -0.4306754 1.5073433 1.668029 -2.1464856 -3.4557824 -3.4925382 1.1901808 -2.8977394 2.256361 4.9093075 -0.53470993 1.4251754 2.5611024 -0.7279408 -0.2047516 4.059013 0.9099974 3.6790879 -6.290127 1.7490642 -4.901952 1.0212499 -4.555363 3.619694 7.516348 7.6809597 -2.329058 0.054390382 0.8280122 4.318631 0.19491039 -3.6155682 3.7582393 0.03585565 8.707752 -0.50302464 -3.4319243 -5.10854 0.26722562 2.3123941 2.6661055 4.9175234 2.3993137 1.3569645 -1.376825 4.1614823 3.4316707 -1.9906603 -3.0412939 -2.4705799 0.54089427 0.3380791 -1.1932464 0.6338122 0.53919053 4.606324 -3.589044 -4.8705645 -6.721136 -2.6426437 3.591547 -1.7346038 1.0138527 2.6792266 0.70508367 6.0225716 2.6519907 -2.3729737 -3.6812592 -0.9628011 4.0840154 -6.8919525 6.672711 5.053162 -2.1876068 5.2737403 6.424032 -3.090416 -8.582369 4.3774867 6.849845 0.8462159 -3.2712495 -2.4783762 5.849545 4.9765644 -5.9487543 -4.0082536 1.1030115 4.2160673 9.985085 -10.8406515 -2.6441195 4.9548855 -7.360877 1.8176417 3.8886635 -2.6765385 -11.342802 4.7945538 -1.1611888 0.2064685 3.4115937 3.2227302 1.1140441 -5.020242 -1.3020622 0.66846347 -4.5001707 -3.494895 5.0115347 -3.1276963 9.08905 6.1561184 -1.6169499 -2.640952 -0.48982698 2.4357438 5.2978573 -5.4032564 2.785528 -3.2917054 7.375822 2.2553718 -6.852471 -1.7727059 5.984279 -1.776812 -1.6834391 0.91788197 3.1468954 -1.5276197 -4.2569075 4.691787 1.0427 1.3413397 4.5111103 0.63988173 -1.5714965 -2.3936746 -0.9825813 0.20457494 0.8060283 -2.5259404 2.1683064 -0.22746143 1.6976619 -6.4583173 3.1594102 1.42085 -1.904172 -0.7780615 -3.082926 -1.6004043 3.3209836 0.8138025 0.56660897 7.6056027 1.012249 2.6342397 5.269169 2.991342 -3.0520017 6.162847 1.6410468 1.2431457 4.12426 -4.4147806 -3.6970928 -1.0062218 -9.082493 -0.54958165 3.8229053 -1.2642727 2.3646626 0.516207 0.247736 8.285327 -0.59978014 -2.0885994 0.31189784 -0.5526667 0.48947084 0.9702789 -0.30673128 -2.3222241 3.8787615 -2.341342 0.9087603 -4.4026337 4.2160077 1.3289608 2.3561788 -1.2595173 -3.8288107 5.321165 1.5794599 6.7704453 8.088004 1.9873081 -6.1262503 -1.8732463 3.0267355 -7.642583 3.6852732 -1.8633282 -1.1108699 -1.2747527 -2.841934 -2.1131737 -2.1721067 0.2778135 2.6684108 1.7016541 5.1550727 0.0012651831 3.9557257 -2.3181317 -0.4997126 6.337089 10.569933 -2.5025742 0.305848 4.11116 2.2216077 -1.0241488 -7.9350233 -5.516344 -9.284648 3.375576 7.1520514 -1.8233371 -0.09988451 -0.069576934 7.10933 0.9498307 4.713125 1.4277238 10.402016 -5.6051593 0.99396616 -7.4822707 -0.8848656 5.7287526 4.232744 3.638339	Iodocyanopindolol is an indole that is 1H-indole substituted at positions 2, 3 and 7 by cyano, iodo and 3-(tert-butylamino)-2-hydroxypropoxy groups respectively. It has a role as a beta-adrenergic antagonist and a serotonergic antagonist. It is a member of indoles, a nitrile, an organoiodine compound, an aromatic ether, a secondary alcohol and a secondary amino compound.
118987343	2.1440074 4.8201547 0.19255178 -3.1139448 -3.2100017 -3.2191484 -1.4244736 -0.5157075 0.69663393 1.5802261 4.3088393 -2.652047 -0.20092735 4.4155054 0.097491965 -0.57848966 4.9035544 0.6556888 -5.7145724 1.8547761 0.10889238 -5.0689445 -2.9363334 -0.17955142 -1.7212969 -0.76909703 0.3559863 3.7404594 -1.3091027 -0.86035657 -0.0017213468 -1.2806804 1.0546477 2.078597 2.7620091 1.618216 -1.5851345 2.7771082 -1.7314118 0.24097326 -2.0828378 -0.4366694 2.2719343 -3.4484403 0.30140126 1.0079054 1.1531644 -0.9130864 -1.6467265 0.76150733 2.790704 -1.1602783 0.3123429 1.9201266 -0.885014 3.941108 -2.3671825 1.2105494 -1.4383584 -0.6698028 0.864117 -1.4890144 -2.6276062 2.9375753 -0.74659395 -0.8609946 1.8840946 3.7043946 -2.194427 0.7561614 0.61869025 0.32098085 -1.7221464 -0.735494 1.2145605 -1.5578169 -0.4244129 5.0568366 3.08185 3.3571103 -0.9844644 -2.5412903 -1.3936081 1.97232 0.7340214 -1.9858078 0.37306166 -0.8152395 5.374267 -2.9019241 0.8880323 -0.10835608 -2.3022592 -0.52581745 -2.2364147 3.2706 0.5490409 1.5083591 -2.5695474 1.4507098 2.5222316 -4.788443 -5.268018 -1.1310582 2.8051853 0.56332594 -0.79941595 -1.1221257 -0.39182082 1.3607199 -2.1628885 0.88296926 1.6150227 -0.7468367 5.543755 -1.5280789 -1.2788006 -3.040715 1.3793199 3.5605154 1.2437229 0.47448963 -3.9932075 -0.28146365 3.0369077 -3.8262022 2.3018959 1.744333 -0.24515685 2.3490353 0.18080339 -0.10758485 -4.6589603 -0.47994864 7.502252 3.4690309 2.6618817 0.4458391 5.2008376 4.7212777 -1.8955988 -0.40462607 -1.5252445 1.8159964 1.8713638 -3.365186 -4.5562696 2.3987017 -1.1866939 -0.71802175 1.2549402 0.841963 -6.535172 0.5519547 -1.0359496 0.91969585 3.6564963 1.5419017 -0.15321891 -1.9881368 -1.3208532 1.2750833 -2.2683632 -1.3195368 0.3488717 -1.3830512 6.147618 1.1072745 -1.943155 -2.266851 -0.78644866 2.7978208 2.2783146 -2.8540237 -1.5825135 -0.38775125 2.2645555 1.9130213 -0.9331682 2.3441598 -1.7595084 -1.4378837 -6.0678196 -0.5665394 0.724403 -1.2884245 -2.3871903 3.0262394 -0.37090632 0.017556854 2.2431571 3.2069738 1.2185817 -1.0769854 -1.7818967 0.8058324 4.5325403 -1.464834 -0.14432691 0.7290826 0.7777686 -2.4693391 1.6010195 3.5864782 1.9022584 0.3469828 1.4804221 -0.2898013 2.5530627 2.648378 0.6895059 1.729027 -0.78671926 -2.860425 2.328594 -1.33059 -0.10919345 0.3286323 0.90505123 1.9256247 0.81992275 -2.157672 -0.2822994 0.8802158 -1.8243707 -2.5613575 1.7753352 -1.4865855 0.68769866 -1.538296 1.1659653 0.16497627 1.4996525 -0.3071578 -0.88190615 -0.2465609 -1.0255297 -0.28785092 -0.64947927 -3.324122 -0.52858824 -3.1921337 -4.501661 0.5177743 0.6326194 -1.9794852 -0.5925132 2.1277823 0.28995574 -0.47441396 1.9543996 1.1916745 -0.8603008 1.1925132 -0.43506393 -0.6464053 1.7615228 -2.0934572 1.8838402 -0.618544 -2.1765573 -3.8508177 -1.4949014 1.4397812 -1.7292101 -0.9327618 2.052487 0.66332877 1.1625339 -1.4049518 2.556779 0.20211552 -0.691385 6.250253 2.287382 2.124929 1.3477063 1.9338199 -0.91081834 -1.4934607 -5.5260563 -2.6336157 -3.1197538 1.0571505 2.349745 -3.6468132 -1.9693655 0.7262081 5.068092 2.070366 1.520472 -1.2749946 5.9287767 0.92345506 -0.33083773 -5.133046 1.7437787 -1.3943579 3.1440017 3.359992	(R)-demethyl-4-deoxygadusol(1-) is an organic anion obtained by deprotonation of one of the hydroxy groups of (R)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (R)-demethyl-4-deoxygadusol.
5282073	-2.2489235 2.977116 -1.7490134 -2.5548997 1.3944113 -7.930327 -6.2369003 4.184178 -2.7108703 1.6446648 6.5690775 -7.894185 0.76585513 10.235594 5.946574 -1.9234071 3.609071 0.9517225 -9.650391 4.122669 -4.430987 -4.1565394 0.619132 -5.9721837 3.1293607 -0.6577507 -2.113758 5.833277 -3.510352 -2.689823 -1.5165147 -1.4830145 4.1971817 2.723778 -0.79517573 4.0131893 1.4222528 1.749781 1.2149544 -0.96757716 -1.5320765 1.8924195 0.5134167 -5.5852594 0.85015535 -1.7032198 8.434648 -3.1759095 0.6657448 5.840009 6.0648794 0.76075757 2.281408 3.6032176 -2.5245824 0.64825714 -5.6263747 -5.548347 -3.4990816 0.19429941 -3.2376957 -1.5966454 -1.8610507 -0.32938197 -0.5007802 0.8940961 -0.051888417 1.3510602 -2.0941591 3.8208258 2.961 -0.092283905 0.115032375 1.6104136 -2.4227362 -3.4230309 -5.9898763 9.07057 6.52631 6.3518534 1.8126664 -4.4644423 1.1719923 -0.3523814 -0.1631211 -0.7636604 1.1208352 -1.905931 7.9985685 -3.604876 -0.8175924 -8.104741 -1.1409386 -0.5158711 1.567538 -0.1952208 0.14929144 0.3011586 -6.3250318 0.4013291 -2.57222 -5.4765067 -6.227928 -2.4116104 5.470032 1.3962367 0.051404234 -4.0455117 2.4251144 -0.63900656 -4.552299 -2.7500198 -2.5544026 -1.0372124 7.5692487 -4.1504545 2.7007518 -1.364156 2.354658 6.853623 2.6973372 -0.12929408 -4.9968495 -3.0644062 8.113237 -5.3768816 2.9890113 6.609756 -2.3995678 0.9414871 3.6610644 1.7191647 -6.2969403 -0.18830019 8.45719 4.744337 -2.5609577 -4.5656624 1.479116 5.9593153 -1.997942 -2.0483873 -0.62721187 5.711417 10.63431 -4.815128 -0.46980295 0.6785229 -6.309614 0.052311692 9.750637 -4.349942 -12.251482 2.2077565 -4.2300906 1.177711 3.977975 0.2564191 -0.5255438 -8.085867 -0.6475764 -0.30849466 -2.1111245 -3.4252424 9.080367 -2.667864 9.938301 3.8122053 -2.3500261 -4.6459455 -0.14540362 1.4857615 6.28605 -1.9637845 2.440769 -1.9509127 4.6817527 -1.0068439 -4.554507 2.6939275 6.042561 -1.9872235 -7.767645 -2.3088188 3.1704519 -0.480461 -6.430201 2.6980338 -1.2068229 0.8980791 7.062882 -2.3858218 -0.55752105 -0.18182722 -7.0626717 -1.6969467 3.949559 -0.60746765 -2.688517 -2.2344906 0.9796296 -9.836062 1.0822994 2.4341357 -0.42532524 0.26983297 -0.46350726 -2.09609 5.8563123 2.2041957 -1.5387423 6.6725388 1.4168825 1.1721385 4.1386576 2.4629247 -1.6421965 4.3341074 -1.8525499 -4.232816 1.2669264 -9.251852 -6.430551 -4.538678 -6.0192423 0.2558375 7.5576572 -3.3620503 1.35147 -4.617997 2.9165633 9.509848 3.4645972 -2.4335246 -4.586235 -0.7586304 -2.1175737 1.7116821 0.41053528 -2.2413406 0.8371063 -6.10794 -5.3251104 -0.050207213 0.6458653 -2.9207473 4.171789 -0.3705454 -4.4747496 1.9440823 1.5023423 6.194137 3.5927663 0.18765755 -4.183396 -0.34036553 3.764757 -3.9391837 0.27168682 -7.987308 -0.13303839 -3.7019458 -5.6190143 5.324465 -8.111592 -1.1136644 -2.0950644 0.5121795 0.69649637 5.5263033 3.706931 -2.3318539 -0.5051772 9.752864 9.852654 -2.661418 3.9204285 5.5997376 1.1566715 -0.59604657 -7.235077 -7.5942645 -3.8388114 7.1891947 4.045759 -3.0932767 3.724848 -0.26657125 6.754159 1.5982506 0.7883486 0.9947711 6.1197076 -2.3468137 2.5955925 -3.2945187 2.3463645 -2.1747215 1.1045359 3.5338385	4',7-dihydroxyflavone is a dihydroxyflavone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a metabolite.
91861270	-4.485788 11.007927 5.501657 -5.2433777 -2.2819471 -23.35809 -0.2894462 -0.8587591 8.546823 3.4073927 3.1618366 -7.793498 -11.111905 8.071454 3.6680236 -1.4828447 4.2299104 -8.54671 -28.117645 12.302717 -9.642252 -16.58994 -10.2317705 -6.8465905 -9.872409 3.3143933 3.2383375 7.3083434 1.662991 -9.088086 4.3257656 -4.9607873 0.3188386 9.970274 19.202047 3.0103853 -5.7963305 11.478047 -0.0710635 1.8118874 -10.6818285 1.3966398 -3.7478676 -1.3378743 -4.726732 -0.5459876 -1.2937688 8.891545 -1.1347295 23.256344 9.384843 -1.3080118 10.155295 0.7140312 16.06006 0.53297013 -0.5117482 11.033296 -4.59009 -3.3217869 2.5160995 -9.999076 5.8832493 8.686007 -7.284149 1.0198976 7.039263 3.943896 -1.7244273 -6.35867 0.23126519 7.3417954 -11.16006 4.1287794 -3.0140817 -5.4528875 -17.215525 11.403979 -0.5819604 5.127234 -12.412073 -7.3501005 -4.215232 5.266275 7.1057487 -5.1138806 10.125555 4.4948683 12.384936 -2.6902041 -1.9931948 -3.0921803 -1.3862967 3.3492217 -0.020481817 -0.7110779 6.0274267 5.199468 -0.5771937 -2.4126992 11.265008 -0.87189317 -13.265431 -3.682871 7.7921653 0.94678545 -4.2766347 5.385659 0.82447225 4.3436217 -8.640925 1.6027008 0.61680657 -3.1595404 14.982579 -10.628364 -5.8599057 7.664381 10.374929 9.365379 9.714639 5.572435 -13.336735 -2.7938342 5.8992467 -19.78641 18.19908 12.885191 -13.398635 7.7759795 2.131817 5.9848332 -13.845068 16.762499 22.481903 2.503512 2.5400794 -3.6139781 20.714619 11.621447 -10.027701 -1.4058443 4.2215233 6.467394 24.303135 -11.841962 -7.294303 16.764944 -13.925874 2.030409 8.634828 3.981643 -13.543112 5.950529 0.7443371 5.4058957 18.222794 10.8339815 21.286995 -6.4178867 -18.903475 1.1417712 -7.909674 -4.029191 6.083928 -1.6526659 29.692783 6.488948 -9.977746 3.1501017 7.5054326 14.5786705 7.464506 -2.9819298 -5.018785 0.56225806 17.337383 16.831997 -6.8060384 -8.059574 -10.219871 0.43741193 -11.954318 3.365389 2.7737422 -2.9977934 3.2423491 -6.0108743 5.8953 1.7564569 8.402803 8.326698 2.4340568 3.7888517 2.2303643 6.4280305 3.5517943 2.7675848 2.747672 0.83682483 1.1209071 0.60767686 7.024951 13.750594 6.8631163 -1.2529833 -3.446299 1.2966888 1.0753983 7.129485 4.6157866 -3.648972 -7.6527805 -3.4123383 -6.173228 10.182536 -3.3775663 1.567973 7.1936817 -6.370434 -2.7133148 0.075033784 -0.083744064 10.739017 -7.304819 -8.09516 -10.284578 4.974673 0.90584433 7.462447 1.1820233 3.0477448 0.1188941 1.5463922 0.09014634 -1.746882 10.750696 0.8819536 -15.867881 -6.2026157 -2.4034984 -1.9402379 -0.038909048 -3.8857925 12.714364 3.3120794 -1.3468381 -7.1467495 -3.862988 -0.35610223 6.2299113 4.865756 -4.61832 7.860662 7.082556 4.27644 2.213269 -13.92898 -5.607783 6.077043 -5.4788475 -6.764597 2.6020908 -1.1414106 2.5849524 -2.112511 7.6678877 4.720917 11.695322 -4.877093 0.9093824 -0.9590671 -2.1705577 0.43983346 17.93655 16.544855 -2.3188798 -7.7738028 6.3106747 5.8987193 -1.1492298 -1.4606395 2.5380883 2.329903 14.092449 -7.478886 -6.8740544 -2.8558295 14.289534 4.5617995 6.698583 -5.8263726 19.881264 -7.4584365 2.3000267 -17.694696 -4.9148817 -3.341048 9.618013 4.5734825	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-2-acetamido-2-deoxy-D-Gal-OH is a glycosyl alditol derivative that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been glycosylated by an alpha-L-fucopyranosyl-(1->2) beta-D-galactopyranosyl group. It is an O-acyl carbohydrate and a glycosyl alditol derivative.
121739	2.275474 2.9467034 1.2306266 -3.721831 1.1096764 -1.7518253 -2.5272937 3.0668237 -3.6199863 2.351698 3.7542017 -4.7352586 1.2166661 -2.0262134 -1.51422 -2.969738 0.279378 2.7393436 -5.344458 -0.7158147 -2.8864534 -1.99387 1.1599301 -6.695935 -1.317328 2.7256005 0.002734203 4.7116547 -3.8589604 -3.9548814 0.55138975 -3.2995696 -1.1330669 3.5929835 3.7675405 2.7726452 -2.4091465 7.939616 -0.80576515 4.3513885 -1.7125442 -3.8356202 0.043678336 -2.3168364 -5.560721 -0.37193853 -1.1368282 2.0093515 0.28979194 4.0490537 4.2685537 1.7206855 2.9209402 3.3521926 2.0033035 -3.509852 1.6237077 -1.9609851 -0.20866936 -1.536601 -1.4280857 -6.2234855 0.8775673 7.4878845 3.4652963 0.9767958 -0.2277866 -1.8534727 2.6332898 0.016170777 -0.3380589 -1.2288536 -3.6697934 3.0325449 -1.3306092 0.222755 -1.3214746 3.967157 0.49877012 0.5490171 -3.639963 -0.97756815 -0.063220546 4.129643 1.2542225 -0.18068615 1.6872555 2.0814564 7.600263 -3.6756327 1.7318476 4.0823565 2.590446 -0.07385334 0.53539443 -0.32157406 2.0256984 -0.62045676 4.297501 3.456249 2.7388532 2.1206238 -2.5237005 -0.2473945 -5.8425007 3.2718687 1.5316715 -0.44269967 0.79999053 6.0701427 -2.7672164 2.4700928 -5.0412717 -1.0260335 0.35251218 0.39954916 -0.3654022 2.7442799 3.3228164 4.6372814 6.259369 1.5466173 -3.3414927 -1.0402831 1.8791443 -8.458102 4.748384 5.5052633 1.7666317 4.5120373 7.0690093 -3.814151 -3.1588302 3.8340786 4.3731484 0.17110802 2.3075738 2.5275283 7.9803586 1.267438 -4.0582743 0.97422385 -1.3878407 2.344759 6.1951857 -8.873872 -2.8263674 5.882551 -4.3626523 1.930172 1.3886724 0.6896293 -4.102076 1.592714 -3.1531382 1.887039 4.0253463 6.1586075 8.909773 -1.2021718 -7.1281605 0.91256005 -3.9541085 -4.3706355 4.608573 -0.07519735 4.2468395 5.69451 -4.158428 4.5053177 3.8546457 6.400004 -0.9076453 1.5317531 -1.6815838 -0.3026892 8.106471 4.0209565 -6.855013 -7.591276 0.91168946 0.8928473 -3.1140711 1.1007936 4.369326 2.3316298 -1.4995172 1.1375256 2.1696768 4.6871114 0.91960585 7.705435 -1.0161493 0.34097183 0.034251064 -0.3914824 1.4109372 4.3078885 2.6027932 1.4969009 -4.1230526 -0.98648864 1.6024083 3.1559446 0.19591773 -3.3668528 0.35812643 0.8133471 -0.39333987 2.017834 -3.465635 -1.1506371 3.4813986 -5.5982327 0.75176996 0.35538155 -4.0102496 -1.9282353 4.64592 -1.0847793 -2.0361724 3.8256202 -4.0454125 3.320071 -10.504029 1.556922 -2.6882522 0.41243058 -3.6729503 2.6613007 0.88449526 1.1903489 -2.9330692 -3.9580069 0.6843753 1.7063612 7.112959 -0.09786673 -2.9254704 0.26587623 0.015585933 -0.67224395 2.6812823 -1.0072411 1.6931025 0.88626546 2.485646 -0.8121169 -2.3935297 3.5457835 3.4083261 -0.52252585 -0.7933176 0.061867684 1.159065 -1.8444499 3.5132306 -3.623276 -3.4852886 -3.0395963 1.8034647 -3.2305322 -1.3292024 -3.5861993 4.338237 0.36208564 -0.47193354 -3.649057 3.9736626 -1.5498698 -2.3945048 -2.9719067 2.2790453 1.7259626 0.87458336 5.48411 -2.5892491 -2.6411996 4.3094587 -1.6795433 -3.2310586 -0.55090636 -1.863674 -1.0326464 5.1330767 2.6262023 2.0043235 -2.2235975 3.6623538 3.0749183 5.471578 2.1897748 4.57485 -0.61996543 2.9213357 -5.0638976 2.5204568 -0.24369176 1.9738373 3.5248966	Propyl decanoate is a decanoate ester obtained by the formal condensation of carboxy group of decanoic acid with propanol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a decanoic acid and a propan-1-ol.
342	-0.6178238 1.393411 -0.9641568 -1.7343705 0.36743462 -2.8038576 -2.463431 1.5273161 -1.7651063 0.9817985 2.408336 -2.8051891 1.3597378 3.8850386 2.4233801 -0.65328616 1.291637 -0.107673116 -3.7972682 1.4975525 -1.270924 -1.6336579 0.7967628 -2.4697452 1.0514106 -0.37130126 -0.3299033 2.745973 -1.3496636 -1.750094 -0.44599527 -0.5793403 1.056746 1.5821551 -0.65553296 1.8883044 0.9844331 0.61175686 -0.25487733 -0.5601659 -1.0326123 1.0441777 1.4382352 -2.5577316 -0.51111925 -1.0525123 3.4367843 -1.4216 0.58915174 2.601027 2.475643 -0.36801422 0.98350763 1.0031607 -1.2653146 0.24502972 -2.0963933 -2.2034662 -1.648032 0.2042695 -0.90607846 -0.45776182 -0.20544085 0.29312992 -0.4055826 0.01632836 -0.6330839 0.24950694 -1.3166721 1.2862813 1.0784128 1.089043 -0.4003657 0.11945103 -0.9706815 -1.2762474 -1.9168565 2.7063904 2.8241065 2.601272 1.5942838 -0.95870614 0.39982694 -0.3684582 -0.82111865 -0.51291203 0.83749795 -1.5466347 3.3275595 -1.0649698 -0.8371482 -2.7812989 -0.13238019 0.29680872 0.8039959 0.8306082 0.24141458 0.9722918 -3.2773824 0.07344647 -1.1815456 -2.7959924 -2.3099072 -0.60680664 1.7610883 0.5655817 -0.3585049 -2.3555822 1.1201233 -0.60123557 -1.2510166 -1.5152526 -1.1660085 -1.1614405 2.371005 -1.8628474 2.0533564 -0.2677215 -0.25008786 2.3797638 0.3902676 -0.02423453 -1.4418793 -1.1167771 3.1444364 -2.663582 1.2357076 1.9076945 0.10625836 0.25796926 1.7785114 0.4709653 -3.0712645 -0.7152884 2.43293 1.8135332 -0.8692336 -1.3824213 1.0132922 2.467906 -1.373251 -0.16468787 -1.2761083 1.1107779 4.432824 -3.2641587 -0.46160045 0.0026976466 -2.7349389 0.88374543 3.540444 -2.3776164 -5.7385983 1.139966 -0.75190604 0.31552622 1.2773857 0.027597427 0.009518012 -3.692971 -0.44332185 -0.5044505 -1.2249553 -1.1037452 2.429432 -0.6259376 3.9122899 1.9017018 -0.7661747 -1.8573513 -0.11539647 -0.17345865 2.520596 -0.09551735 1.2556748 -1.713672 1.6308724 0.5716732 -2.120925 0.58614063 3.081073 0.27281982 -2.849179 -0.6807358 1.3856475 -0.13562515 -3.0335197 1.0876172 -1.2044504 1.0759199 2.5791712 -0.61994237 -0.48052388 -0.71446466 -2.6155415 -1.1599747 1.0580087 -0.878544 -0.5527189 -0.6026503 0.78280675 -3.7903712 0.85478216 0.97038335 -0.75104886 -0.15910666 0.11900158 -1.1086333 2.6581256 1.6528767 -0.056874745 3.0989866 0.19640851 0.4796377 1.5340858 0.21848823 -0.8573371 1.646952 -0.12532881 -1.8720717 0.7802469 -3.567434 -2.8869102 -1.1443145 -2.9202101 -0.13144474 2.8776095 -1.0358852 0.10677296 -1.9454354 1.6301996 4.451656 1.2115079 -1.2500324 -1.1304326 0.10291144 -1.6664666 0.5794469 0.9022434 -1.0785474 -0.026201114 -1.1294352 -1.3467666 0.30406296 -0.42336896 -1.2668904 1.1580614 -0.18683794 -1.6824756 0.9922533 -0.075452894 3.0853784 1.0944216 -0.4167255 -1.5373819 -0.28570867 0.96849227 -1.1981333 -0.15868708 -2.625057 -0.37365195 -1.0230263 -2.751286 1.7460344 -3.3059528 -0.28009868 -0.75715125 0.3011822 -0.33358222 2.4130666 0.8399922 -1.0200907 0.096922964 3.5405812 3.291895 -2.3718634 1.7972255 2.9142835 0.71707636 -0.26775193 -2.8493114 -2.9160435 -1.9001106 2.8396118 1.7609901 -1.645561 1.9501415 -0.07152123 2.3761604 0.36302507 0.6374371 0.69591784 2.45832 -1.0775386 0.18442476 -2.3075755 0.9774425 -0.26533854 0.2699818 1.3702793	M-cresol is a cresol with the methyl substituent at position 3. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite.
72551560	7.6127014 22.644295 5.285037 -10.60849 8.177381 -26.236393 -4.6343603 18.564127 1.460705 15.892582 18.468021 -18.609114 0.7335931 7.063114 4.9960294 -10.747705 7.5262904 4.1420293 -38.633568 13.175932 -21.497831 -18.83962 -18.24399 -24.72047 -17.759663 12.5439205 4.4630375 23.849997 -11.06018 -17.077333 0.66122746 -3.1224053 3.158662 19.396378 24.514025 11.707928 0.62163913 28.010551 -1.2139741 7.653585 -12.819561 -6.1711316 -5.5871086 -9.20745 -25.833584 0.4933086 5.462718 2.500173 -2.8720713 13.810372 24.376373 2.5315733 16.551271 15.088986 20.56537 -10.857964 2.9219341 -1.580071 -7.096517 -15.6301565 3.4113417 -19.559822 11.187187 25.638416 -0.2428652 -0.70796597 4.6985216 0.60729194 8.093885 1.0594759 0.9332812 5.5565596 -23.495901 13.145313 -1.6303886 3.8716235 -17.92136 13.965647 7.0772743 6.7173557 -12.669211 -9.707568 0.22408728 14.685894 2.911925 -2.4906743 13.998287 7.7287607 24.37476 -15.539698 -2.3429384 3.0725195 12.895783 2.1130686 -5.702949 -2.0747159 14.959714 -2.4866936 10.144995 8.588131 13.552463 12.221912 -15.341555 -1.9126152 -7.3006134 2.3255944 3.0388374 1.1957909 10.94252 27.777033 -20.752243 0.5158023 -18.164803 -4.43511 13.546561 -3.135686 -4.9050026 5.1613984 17.446976 20.561148 25.837864 1.5313869 -27.8249 -0.32812282 14.548756 -32.808117 32.64617 22.467577 -3.961053 25.79624 21.193254 -5.1272354 -19.887798 21.457174 31.463663 -2.3920598 11.297695 2.326135 35.60435 16.512587 -6.2692137 -4.112464 5.562682 19.683899 34.063843 -33.464554 -10.954851 33.468975 -30.471706 4.575109 17.543865 -0.38835216 -28.685318 6.57348 -11.589347 8.467013 22.737299 27.827637 34.463123 -12.747382 -21.320477 3.4648032 -25.905598 -14.5344925 14.531409 -9.462459 32.629333 19.06231 -18.324654 3.152178 9.504947 17.428604 11.085085 -5.3289194 -0.18938234 -6.2972927 33.50463 11.832445 -11.028314 -12.082689 2.1959465 -1.2577082 -9.390672 -1.0775878 21.03588 5.353227 -3.4093082 -4.713907 6.533268 4.7531314 16.354464 20.58223 1.2766871 -5.795171 -4.633453 9.62765 3.7397268 1.5063169 1.7792344 -0.3399272 -12.020178 -10.50322 14.716406 17.205997 4.268132 -2.8103504 2.755239 -4.260162 12.03019 12.505241 0.82053566 5.0214114 4.925082 -4.2785063 2.2522824 10.088316 -9.961761 6.463478 18.841576 -4.629524 -6.4792247 -3.4217083 -11.962438 11.627521 -29.555346 -7.731226 -10.133118 1.3219831 -2.8941395 3.5234227 0.18013513 13.285308 -10.429623 -8.3695345 -0.49521902 2.3911228 25.788538 -4.0452566 -6.868258 -5.334163 4.268952 -2.3068812 0.91738325 -6.713727 13.285399 1.2396202 2.9143953 -10.749639 -6.8390846 5.9424396 18.768318 6.676589 4.233549 2.636954 -0.7998084 5.418911 9.496619 -25.665474 -11.310911 -6.5399137 -1.9671226 -13.35451 -6.0006366 -5.5687146 10.102641 -3.7673926 9.9721775 -2.550248 14.541075 -8.628896 -4.5756974 2.7661107 13.245279 -0.7555431 20.708506 15.002188 -6.479705 -15.264643 5.9498253 -1.7892171 -2.887477 -5.8697767 -10.454976 -1.1054962 18.27547 -5.886178 1.0770822 -7.815852 14.10798 0.16174679 19.204817 -2.5499308 18.508953 -5.3794084 5.647779 -20.8673 2.4844127 8.378109 9.013334 10.491028	(13Z)-icosenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-icosenoic acid. It is a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (13Z)-icosenoyl-CoA(4-).
1015	0.8587609 4.0047436 -0.5036776 0.33164114 2.190906 -3.530086 0.1702434 2.7287955 0.8013625 1.7765985 1.4037282 -1.9456471 -1.3217458 1.2664434 -0.76752865 -0.13262638 0.9339867 0.20977947 -5.0232315 2.6786354 -2.342505 -2.8862245 -3.6828191 -1.5239271 -2.3874986 0.89030725 -0.8155148 2.0105247 -1.0148814 -1.248134 -0.19422022 0.540758 0.876182 1.7560463 3.0417514 0.9531003 -0.21673363 3.0571225 -0.73046786 -0.6344296 -1.5442346 0.46512955 -1.4199893 -1.2310971 -3.7946897 0.5531435 0.98471355 0.35487747 -0.15555845 0.9006686 1.8278441 -0.51959187 1.232125 1.1334276 1.865658 -1.3949504 0.42821074 -0.6127898 -1.730337 -3.3601153 -0.12005251 -1.3247967 3.6135304 3.5028338 -0.47686008 0.8776924 0.17952538 -0.23825733 1.0571607 1.3516572 0.2161955 2.1484058 -3.53461 1.4583293 -0.024769336 0.6381814 -2.5167022 2.3388476 0.40171456 1.3328308 -1.0623467 -1.2625214 -0.8544205 0.53010315 -0.8085496 -0.44517708 2.704887 1.2133188 3.8713179 -0.90052277 -1.3606238 0.38101655 0.45648918 -0.29288992 -1.9574958 -0.13329086 2.6704414 -1.4883662 2.1646864 1.2384863 2.6742568 2.5433283 -2.1015933 -0.91582817 -0.8701224 -1.1778028 1.3275093 -0.34633914 1.831603 3.1538658 -2.8919363 -0.93752784 -1.5299171 0.33118558 2.6094391 -1.0606757 -0.1491177 -0.60218227 0.9700407 1.6368794 2.3495214 0.9550381 -5.988607 0.79991895 0.30048054 -2.7007778 3.8697343 2.7131877 -0.5455164 2.9759808 2.6923919 0.10189228 -2.109882 3.4153476 4.252476 -0.0826468 2.5442035 0.41092792 4.786766 2.1776586 -0.24797171 0.42488846 -0.26490185 2.007545 4.0034432 -3.5675857 -1.8567228 5.721905 -4.319614 1.8252151 3.4424286 1.0951301 -2.8400407 -0.10712954 -1.6997622 2.7399962 4.6088037 3.7448883 3.9076009 -1.5158101 -2.305529 -0.06988458 -4.402827 -0.8642927 1.4814025 -1.9298626 4.867993 0.8108859 -2.1707814 0.06306262 2.320382 2.7066033 2.3834147 -1.6058272 -0.5763777 -1.4938412 4.890631 1.6485329 -0.24717107 -1.60147 -0.5400177 -0.362969 -1.433765 -1.2622858 3.0603583 1.2633188 1.8312078 -1.2109197 0.6313433 -0.20106347 2.5710123 3.1197324 1.0523297 -1.114624 -1.3487641 2.04835 0.932138 0.6184855 -1.4440817 -0.60920805 -3.2750835 -1.8518775 3.1728792 2.133213 1.5812815 0.6987291 -0.7833387 0.8382318 0.78402215 2.6813917 0.051222168 -0.10748045 -0.7094552 -1.1264536 -0.25096542 1.1402282 -1.3088535 1.3956535 2.6768115 0.17889218 -1.8067667 -0.80626035 -0.3640015 2.1428316 -2.504494 -2.6562223 -2.138637 0.26400888 -0.6395347 -0.30083978 -0.24812542 1.8329123 -1.816337 0.78444886 -1.1041989 0.3517427 3.1059058 -0.80337894 -0.83387643 -0.63017535 0.49367562 0.66174924 0.41233197 -0.2003411 3.0331616 -0.87837934 -0.8379318 -0.8499279 1.0876803 0.054068718 1.4644771 0.17733881 0.32876122 0.5111929 0.09701073 0.5360762 -0.047811195 -4.657994 -0.46269298 0.17020959 -0.040364653 -1.215197 -0.12948929 -0.7676146 3.222667 -1.3352257 2.1111999 -0.74300575 0.38296014 -1.5117399 -0.91088563 1.9019624 2.3097706 -3.1736176 3.214776 3.2048082 -1.0680556 -4.5655494 -0.26533642 0.6683877 1.7946966 -2.9177022 -2.0520828 -1.1972615 2.0560741 -3.3289566 1.3558773 -0.34492046 0.9471764 -0.89756846 1.4392707 -2.0427315 1.5191387 -1.2192668 0.9590002 -2.0183632 -1.6273738 1.6092052 1.382626 2.4426877	O-phosphoethanolamine is the ethanolamine mono-ester of phosphoric acid, and a metabolite of phospholipid metabolism. This phosphomonoester shows strong structural similarity to the inhibitory neurotransmitter GABA, and is decreased in post-mortem Alzheimer's disease brain. It has a role as a human metabolite, an algal metabolite and a mouse metabolite. It is a phosphoethanolamine and a primary amino compound. It is a conjugate acid of an O-phosphonatoethanaminium(1-).
122198229	-8.32464 41.68233 24.413982 -0.24471384 5.1271715 -104.22949 10.205886 -2.1894078 65.03084 19.549566 -5.960071 -27.826239 -53.000957 43.44066 28.795053 -16.214752 27.643076 -41.290222 -127.413734 60.16838 -28.969263 -71.08602 -56.139755 -25.026373 -51.084034 13.686715 8.807407 30.167778 8.83759 -25.965418 10.695258 -6.506761 16.160534 44.121513 92.14138 -5.2390585 -26.07899 52.08419 10.013444 -2.3889675 -61.77203 16.23072 -12.43251 6.84817 -13.305839 2.8871977 -5.7929664 36.22388 -4.3775997 108.07112 34.495174 -16.16337 50.112663 3.264331 76.614296 2.5896416 -21.852118 46.510193 -21.05875 -9.899678 18.598894 -39.384644 -0.38251916 29.566586 -27.222017 -5.8873854 17.465506 22.455557 -6.423159 -42.67816 2.1770973 24.3992 -41.945923 26.246677 4.437917 -33.644123 -82.961914 62.56486 -9.283203 11.350977 -39.49089 -35.82084 -24.428522 11.968739 25.180891 -6.3567905 49.31192 14.742886 37.206146 -20.640522 -2.9941864 -5.368664 -3.7419965 9.150324 -5.3014817 -31.137188 41.585663 18.100513 1.3480198 -18.381222 47.5604 -2.8548443 -69.78442 -0.82311726 49.504086 25.747252 0.88167584 10.921597 10.081907 18.995665 -33.939877 35.292385 27.911821 -13.488437 76.643616 -48.546432 -26.070993 21.826569 55.135223 40.331448 52.288834 17.984018 -64.55187 -17.870005 28.788593 -103.38705 77.81608 38.232224 -64.991264 38.396297 -2.8204145 16.102217 -55.04473 79.32423 111.86434 27.409206 31.68054 -17.248386 69.62384 69.11565 -46.96774 2.2387621 23.212643 18.5929 114.47052 -32.032475 -42.01115 80.71164 -64.972755 15.00647 51.551266 22.164864 -46.477962 15.926466 -4.103635 36.92742 94.19174 52.085724 98.13593 -20.752415 -90.12854 6.5062184 -41.129364 -0.8869713 30.702532 -11.911191 148.72716 34.78936 -49.5875 -1.7638775 40.32419 55.820965 41.2364 -17.536804 -16.280378 7.664172 59.778496 57.08153 -12.86138 -5.301488 -58.783325 13.779964 -50.22739 -1.678583 6.3293276 -21.561382 22.371618 -46.263916 16.544806 -8.096262 30.783836 27.816452 9.463964 37.87996 3.4593153 41.18128 6.2950454 3.7260435 9.221255 11.852064 9.602329 -5.2169743 29.285818 68.21561 31.589602 -5.8326187 -18.844732 3.097033 -3.5775452 45.04952 11.183032 -13.184353 -44.336346 -23.066795 -29.729393 41.12399 -9.135255 3.3775492 25.237335 -36.9765 -14.938817 -13.085952 3.1653645 48.523407 -18.78173 -53.907726 -51.181843 11.749008 29.595875 20.657791 3.6158247 13.617843 20.183308 11.552866 -14.640365 5.1415954 62.590942 -3.3478854 -71.04664 -31.117393 -20.918633 -12.656964 -3.5810933 -8.19509 45.75784 15.3605585 6.1785817 -38.354393 -11.028921 -10.643798 15.130616 16.1285 -35.929867 27.936182 39.656494 46.420933 -2.8781407 -78.95989 -37.451412 20.667582 -41.281597 -32.539246 16.922953 -3.7663038 11.5081005 -24.838211 38.33291 24.448236 46.99124 -7.3579316 5.4990683 5.7452803 2.3849776 1.1103438 81.93857 76.999 -4.611438 -36.804104 36.7459 31.648335 9.905538 -20.82109 6.5834427 -1.3262821 51.567715 -45.65027 -32.581882 -25.020159 63.129986 18.731926 17.027538 -25.941824 89.113235 -4.5087957 25.964355 -70.046265 -10.959947 -21.624363 41.68504 18.573364	Beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.
167685	5.96728 5.9481936 -2.5112686 -3.8586147 -5.1248355 -8.482757 -7.1577673 -0.8061689 1.0305688 9.120154 6.6089816 -9.658939 -2.1000614 12.263003 2.2659738 1.4061506 7.633528 -4.4878163 -9.905644 7.205999 -10.482216 -9.35796 -10.107562 -3.1473012 -10.439101 3.425347 1.3752341 17.379341 -1.7888994 -7.7655134 2.2981677 1.3811857 -3.4555054 7.2580495 13.3667345 0.9838141 -2.76925 4.384458 -8.770199 1.5816847 -5.5461264 0.8858801 10.911154 -0.8156905 -2.9057224 -4.1828003 4.2850857 -1.5368204 -2.0173512 7.9113736 7.0941443 -4.2111964 6.5595946 -1.3720323 3.363429 5.9515977 3.5229475 6.891012 -1.8322624 -1.3021939 5.6623263 -10.853044 -1.218006 13.170697 -4.1773686 -2.5346901 3.8596568 5.141015 1.1898293 -3.9515467 -4.875967 4.885113 -7.1524644 -1.1918277 3.5125134 -6.2356586 -3.361058 10.363413 4.4562616 5.544467 -4.3512444 -0.92855716 -0.8142512 9.174413 3.944855 -9.612848 6.476567 -4.1749725 15.831954 -6.01404 3.2269197 -3.2769613 -3.2121072 2.1244931 -1.831125 7.814881 -2.8834825 2.3080459 -5.1696877 -0.33410656 1.2197845 -8.899518 -9.084132 0.21096349 6.1116076 3.3983073 -9.850403 -5.5274014 -6.6700997 8.1739435 -9.668616 0.28642255 2.574984 -0.19498535 6.5560985 -6.5554886 -1.0481516 0.861223 6.443752 9.508804 4.5123286 5.2143326 -4.1531844 -1.044862 6.664182 -11.626286 11.170837 7.6339154 -6.599867 7.9304237 7.1895075 1.7434318 -10.821742 2.1120427 8.54927 0.92704093 4.539967 4.86226 10.974939 6.3248105 -8.003477 0.8045639 0.6336776 6.1175857 1.6886649 -8.269847 -5.6885843 5.4008346 -5.5857744 1.058536 -4.3257046 -3.9417918 -8.741996 4.605587 5.6324053 -3.6953857 5.6007648 5.8479424 7.540596 -3.9715195 -7.346529 2.2990503 -6.8611856 -6.3708215 -11.303196 -2.047194 8.947562 1.2861546 -4.141107 -2.024976 -1.6763299 6.7755704 0.5019783 2.105994 -3.9373024 -3.8431213 1.2369615 11.598827 -5.2318587 -1.7187277 -2.487122 6.7999067 -7.8803616 0.33806428 7.451576 0.7322365 -1.2171143 0.5989248 4.055896 6.258948 7.604307 9.138323 4.8508735 -7.7261567 3.223959 2.0110567 7.018049 1.4713789 2.8616452 3.70787 5.0148745 0.9013093 7.799308 8.278532 5.705314 5.6407366 2.7174053 -1.1921866 2.2927248 5.316736 1.6235499 -3.5558023 -6.7773023 -5.660649 0.17596263 4.5979567 1.1445978 -3.4674196 -0.737833 -0.6878249 4.5847163 -6.7313643 -3.5035133 0.8162547 -1.3611223 -7.300161 -5.022493 2.0514946 -2.405731 8.318626 -0.10417712 -0.597252 4.362021 -1.9156792 5.16594 1.5771651 4.8467236 1.1651603 -0.81956863 -9.218153 -7.5158324 -0.9077779 -2.0869172 1.5164496 -2.5896063 1.0472703 -1.9959066 4.2624207 -2.8131983 -5.6537156 4.103128 1.987859 -1.8031652 5.252759 -0.09117965 6.8027673 6.3096833 -3.7623801 0.21204896 4.393417 -5.466075 2.4423892 -5.8231726 0.27255058 -4.8043733 -2.3424852 2.735204 -2.9275317 6.322468 -1.6603549 -1.1159585 -3.5920298 -6.9390635 6.31604 9.804642 -1.0553372 -0.66817284 -1.9019239 -1.0239247 -7.420941 -10.679129 -1.915875 0.9406038 2.602078 3.810442 -7.626932 -13.318075 -1.2617542 11.259992 5.2205806 3.464194 -0.34659144 14.035345 -3.5835476 -5.3900847 -13.852449 -0.35664165 -3.0398529 1.290494 5.4130235	(22R)-22-hydroxycholesterol is an oxysterol that is the 22R-hydroxy derivative of cholesterol. It is a 22-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
70678972	-4.3302526 4.919391 3.149354 -1.3467542 0.22270156 -17.707182 2.575403 -0.5343431 10.144278 5.0509367 0.5163367 -4.4139023 -7.518209 2.7642643 3.9453907 -2.4074438 4.6916957 -9.178968 -19.858343 9.669314 -5.156581 -15.044542 -10.742023 -5.0639544 -6.437245 1.3485508 3.979527 5.7277846 1.1496335 -6.617394 2.6721933 -2.6349947 2.9247398 8.306723 13.634419 1.7212844 -5.105409 9.232049 3.3739693 1.0595086 -8.652175 4.7787943 -1.0342319 1.0097338 -3.5269437 -0.19083077 -0.5786742 7.147101 -1.5663899 19.089834 7.144746 -2.8119454 9.748104 2.9049537 14.1861515 -0.5808969 -3.0627902 9.9293585 -2.8913121 -2.9763758 5.295415 -6.298877 2.7716587 4.3748927 -6.9329796 1.3672314 5.560987 3.2720277 -0.5855756 -5.9282837 1.4714191 4.3376656 -11.73344 2.7231889 -1.0762532 -6.2655973 -16.314526 8.685466 0.36996195 1.9157405 -10.247925 -7.2239265 -6.17113 3.329178 5.955973 -3.3183284 7.9819837 2.490106 8.3550825 -2.1246195 -1.7119046 0.8552694 0.014808044 5.7734475 -2.5149 -3.1762013 8.708554 2.2748845 -0.66923517 -3.3821044 9.271922 -0.7238172 -13.05582 -1.1145432 7.3962564 2.4180725 -3.0849144 1.1906075 1.6963961 6.1512356 -7.7977324 4.853249 1.809711 -1.4049753 12.756934 -9.133755 -3.1310892 6.244519 8.615721 8.096646 7.485966 2.9512336 -9.36169 -3.5891871 7.4497175 -16.368689 15.8217125 8.296895 -10.661815 8.37929 0.7482387 6.055701 -13.495876 16.566538 18.387375 2.8825078 3.4334555 -3.3089619 17.534191 12.611595 -6.574215 -0.79475033 2.965917 5.4893227 20.093954 -9.147262 -6.7232933 15.540552 -11.714751 1.1873177 6.5641 3.5770504 -9.853014 4.902051 1.4287064 3.3106437 16.967743 9.268444 19.098225 -4.281631 -17.97163 0.28585184 -9.350451 -1.4896231 5.4961424 -3.0425165 24.112387 8.019985 -11.809714 0.41817862 7.1599283 10.518368 8.362548 -1.00543 -3.1164181 -0.67112315 14.408908 14.058927 -3.7201083 -3.0881982 -8.675836 1.6241035 -9.0053005 1.1631894 0.928008 -2.6921182 1.3436012 -6.5368366 3.6730022 -0.07338942 7.282278 4.6504593 3.0269878 5.326449 0.6215298 6.4226522 2.5456982 1.5643165 2.452916 2.2712862 -0.47082323 -2.3169854 4.6534038 12.312786 3.638443 -0.9649143 -0.12975755 0.62351745 0.07905784 6.5445294 1.8329922 -2.1968684 -5.5097322 -2.8051684 -3.9425373 8.197611 -3.2005975 -0.40028483 4.919003 -4.309842 -1.2983152 1.6106297 -2.7656498 9.348534 -4.434404 -7.6007304 -8.285657 4.257291 2.289482 5.8572793 -0.8330159 2.0622287 0.5626134 0.75717306 -1.6583958 1.8140556 7.964775 -1.0847296 -12.808554 -5.693943 -1.8668486 0.24321531 -0.25755033 -3.5729966 6.99037 1.6737343 1.9168664 -5.8396072 -3.3745103 -1.4571345 3.973185 3.4465542 -5.3188143 5.2616005 4.5597677 6.56622 0.9454953 -12.495792 -5.0453606 2.876726 -5.0958066 -6.7363033 1.6503634 -1.7482455 1.4770646 -3.0788798 6.132711 6.4423423 10.553467 -3.1078837 1.0527058 0.23906723 2.2504826 2.1759374 13.155514 12.069633 -2.3361025 -5.8275046 7.0811357 6.6582236 -1.592915 -0.84872264 3.4923239 0.7381607 9.177007 -8.595874 -4.598105 -2.2251246 11.052767 3.1051269 7.351645 -6.742078 16.012218 -2.2234583 3.4464445 -15.686455 -2.6514435 -2.587184 8.348755 4.1470056	Beta-D-GalpNAc-(1->3)-alpha-D-GalpNAc is an amino disaccharide comprised of N-acetyl-alpha-D-galactosamine having an N-acetyl-D-galactosaminyl residue attached at the 3-position via a beta-linkage. It has a role as an epitope.
39681	1.3080263 3.808279 -2.2027948 -3.2018523 -5.953392 -3.7918928 -1.5576264 -1.8478485 -2.4444609 0.4475659 3.5224643 -3.248801 3.080587 1.3589644 -1.6832745 -0.94631773 -0.12972991 -0.2195165 -4.306294 4.058269 -2.6734495 -0.6493493 -0.15663375 -4.0355277 -5.689963 -2.1484797 -0.3150291 5.761869 -1.4216075 -4.024703 1.1167567 -0.7206981 -1.796165 6.393938 5.9781876 2.0855143 -0.8995364 0.65296733 0.20648511 1.1975281 -1.3470335 1.5901107 -0.18502447 -2.097344 -4.753078 -2.051445 3.4065077 -1.8174133 0.060590297 0.7044002 5.4890847 0.1017466 0.8880988 1.806494 1.2429057 1.41187 2.7928152 -0.785358 -1.6803881 -2.8034399 -1.0327128 -3.9673793 0.96130234 8.43549 -4.2572527 2.922979 3.1044948 2.3699157 1.2706789 -1.3837196 -0.80995715 8.066986 -7.4387536 -2.6887977 -2.6718173 -2.0996659 -7.711699 4.1987367 3.5666337 5.804088 -1.7219447 -1.647474 -1.6007186 5.5146685 2.5833375 -2.793233 0.2454148 0.20810854 9.000113 -2.776552 -3.4636245 -3.2452 -1.0840528 4.183294 -2.7585766 4.24042 2.8191383 -1.115203 -1.9821799 0.57195956 4.246718 -5.4425993 -2.6944938 -2.4128168 -0.38193864 -1.118649 -2.7420876 -3.0306988 -3.7328856 5.455926 -0.5896316 -3.708803 -5.686011 -0.7742739 0.29920924 0.51649714 -0.003681846 2.5509217 0.059265338 3.0786464 1.3358829 -2.334597 -0.099908695 0.23223469 2.6580968 -7.267616 9.413852 5.206613 0.5326592 3.332384 4.589447 -2.230003 -8.794542 4.020965 4.2517915 -0.1684147 0.058791783 1.3234224 5.4942374 1.9955539 -3.2598474 0.40391973 -2.2897224 0.9343129 4.792178 -6.88746 -3.142827 4.81126 -2.454738 0.565135 -0.9517252 -1.89943 -4.231014 3.0227525 1.2375582 -2.577792 1.1856489 3.2351356 3.758686 -5.8474984 -2.896083 0.14531249 -3.4895902 -2.061116 -3.0986788 -2.9854522 7.6939597 4.746934 -2.1850438 0.39743662 -1.531972 3.8927531 1.4436352 2.5221698 -0.42184514 -3.1362617 3.8790874 5.241819 -4.056253 -3.3535912 1.932141 0.34344643 -2.749113 0.9623142 2.1630392 0.02551109 -4.0405784 3.9855206 0.25252134 2.269119 6.154382 5.009664 3.889974 -4.362755 1.233084 -2.9513493 4.599935 1.0994524 0.97489464 1.1690688 0.00759387 0.98330516 2.754506 3.8065639 0.3402331 0.76252955 2.6625862 -1.125534 1.1247362 1.9392647 1.5121119 -2.1880968 0.07254082 1.0093205 2.3633752 4.3827157 -1.6123106 0.41863525 2.572895 3.0731127 2.8970008 -0.8733544 -2.3953757 -0.6666857 -6.285408 0.66217285 -0.54684454 1.1380236 -3.185681 2.1781037 4.4366403 4.7134604 -1.6739774 -3.5530913 4.553495 1.8189242 0.5837969 0.30475843 -1.8843637 -0.48059943 0.3069272 0.29244238 0.13516724 0.0431687 -2.2033787 -1.287846 0.109679416 0.7845532 -3.2437778 -0.034350656 3.5123405 2.0342624 1.2616003 0.23248577 -0.5804584 2.467879 2.5172186 -0.52501917 1.5824838 -0.9904177 -1.4686214 -0.680691 -4.008005 0.16363956 -0.069858536 -0.0053858906 0.5669434 2.0590396 3.023322 -0.23905745 -1.3779922 -1.3884823 1.390542 3.9693375 4.3892198 -2.4328034 0.8634526 1.015096 -2.1614256 -2.8211453 -4.6859975 0.65704215 -3.2194626 3.5907488 1.883863 0.5524243 -0.6915841 -0.9504473 0.19922076 -0.7724238 5.0433164 -0.79756594 5.0428114 -4.819447 -0.03565374 -8.170269 -2.0852747 0.9298389 0.19845638 1.3504279	Isoprothiolane is a malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale. It has a role as an insecticide, an environmental contaminant, a phospholipid biosynthesis inhibitor and an antifungal agrochemical. It is a malonate ester, a member of dithiolanes and an isopropyl ester. It derives from a malonic acid. It derives from a hydride of a 1,3-dithiolane.
35026484	3.360496 8.06457 3.6398168 -8.952139 -2.2367392 -7.188512 -5.521567 2.7677813 -9.795285 7.202395 13.015316 -6.979664 4.1372313 -0.95256495 0.21673703 -4.829362 3.6263716 5.694709 -11.805465 2.48625 -3.5148857 -3.9221926 -0.7774368 -11.027679 -4.8913503 6.163101 3.6248937 10.569087 -5.4379363 -8.120728 -0.05476556 -8.258333 -3.5772061 5.2509856 13.366031 8.002772 -1.2362542 11.046894 -0.040907152 8.87782 1.1045287 -10.601377 -1.8625871 -1.6946273 -9.948843 3.417928 -0.5924577 3.3272538 -4.2838693 6.445409 10.219762 6.0672207 8.133296 7.0717974 4.4371333 -6.018088 0.45556432 1.2142441 0.032876454 -4.356783 0.56808305 -9.468352 0.99673414 12.229253 1.9709593 2.768366 3.3571296 -0.15571384 4.9643836 -9.000855 3.762586 -0.57791317 -6.0349917 1.3542098 -3.3880136 2.7937179 -3.9097953 7.267218 3.5571527 3.1480584 -6.759663 -1.5901952 1.3445582 11.187587 3.8159437 -1.4122018 -0.9714241 2.3663356 11.208573 -7.264365 2.3157427 3.8495085 6.789872 -1.2844498 -2.4659772 -0.356466 0.32850912 0.9028088 0.6731939 4.575356 4.8601885 2.2756748 -6.8163195 -2.5339818 -8.046301 4.4034867 -0.96905977 0.9198317 4.680604 8.50954 -6.6495113 0.60421693 -11.400694 -3.9992788 0.33590364 1.1119874 -6.721085 7.978426 7.346572 10.105532 14.907372 0.08973342 1.429515 -0.118112385 9.581104 -19.232506 11.109785 16.071041 -4.2565002 10.819542 12.190158 -7.022502 -5.8929586 5.0631824 9.6545105 -4.002491 3.0703733 -0.85036284 15.194007 3.5793297 -3.5470097 -0.16128044 3.9695141 6.766922 11.484086 -17.01554 -3.7834623 11.361157 -8.871159 -0.518285 -0.1554667 -1.419817 -10.831394 2.1967895 -2.8566341 1.5967491 3.0697074 8.775505 16.034288 -3.8044493 -13.762564 5.608904 -2.8195353 -7.1781893 9.990249 -1.5938548 5.0703216 10.603138 -5.718032 6.909429 0.7892137 8.461905 -0.20595933 3.5086317 -0.5598745 1.1813433 14.398995 5.99228 -9.587379 -9.388643 2.3045814 2.2233999 -5.606754 2.2218785 8.203384 2.517868 -3.8392975 -0.58078897 5.101157 8.496047 4.0732784 13.25402 0.8240614 -2.2373857 0.8161559 5.5538063 6.378619 5.684109 5.9773088 1.863935 -2.46476 0.519725 3.5187054 2.3391557 2.7763793 -6.279207 2.021829 -2.9467764 3.2366357 -0.3100384 -4.4067535 2.04625 6.899318 -9.455755 4.445288 -2.601857 -2.4277735 -7.0397716 7.0299006 -3.9595745 -3.4611971 10.628736 -7.409245 5.0810785 -18.42915 4.7142653 -7.478104 -1.0217766 -6.6623416 5.946381 4.5032268 1.9962065 -3.8167744 -5.9513617 3.4171271 0.59451896 11.496092 -2.5715513 -8.101602 -4.2801185 -0.42512462 -1.7392294 1.5302067 -3.022949 1.761398 3.6174014 -1.7541846 0.61420345 -5.1866674 13.15869 10.733054 2.4990554 -1.3019499 2.971321 3.476294 -6.241359 11.7798815 -4.826342 -7.5881176 -6.173666 4.8004327 -6.6641536 -3.3205163 -3.539669 3.171103 2.0972567 6.4543266 -2.962272 10.918425 -4.007506 -5.555325 -1.4389133 1.325223 4.475535 0.63179463 12.448671 -0.64391357 0.9604847 6.5167 -5.0346107 -8.166545 5.8724804 -4.35676 1.4559425 9.883427 7.3646374 1.8829855 -4.448777 7.9889846 7.169532 9.078692 1.3321874 7.049397 -2.1388743 4.0279646 -3.7359147 2.7193215 0.7946452 3.2464697 2.421565	N-arachidonoyl-L-serine(1-) is a N-(fatty acyl)-L-serine(1-) that is the conjugate base of N-arachidonoyl-L-serine, resulting from the derotonation of the carboxy group. Major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a N-arachidonoyl-L-serine.
44559123	4.5825415 3.5747087 -1.2992766 -2.247274 -6.3304377 -4.026073 -6.0016947 -4.1404557 5.334055 10.166508 10.164604 -8.561037 -5.0563455 18.074774 5.75938 1.6452416 17.586906 -4.1332436 -12.709327 6.936035 -5.039101 -16.451588 -9.267275 2.3526363 -11.473861 4.494113 -2.2855542 18.818407 0.43147674 -9.814953 4.426752 2.6871998 -3.5341573 7.222176 15.519025 -1.5879699 -2.5050871 7.384851 -7.995147 -1.3656012 -8.370807 7.543035 17.076527 -6.7665 -1.1808035 -5.363359 1.1114168 -2.0980115 -1.1756129 7.234389 7.800145 -9.807712 6.405285 -1.5723546 4.320038 12.571228 -2.093363 11.091917 -3.0062356 0.24553995 9.203506 -9.362036 -4.3866525 18.635832 -5.2516665 -5.823193 3.3190541 7.4499383 2.952223 -6.499209 -9.924327 0.78805673 -12.089028 -1.8618628 6.8561587 -6.3657126 -1.4355729 14.2412815 4.404472 7.6203957 -5.39465 -0.5861578 -0.549991 9.594603 3.3910713 -7.3569045 5.307341 -8.474101 15.207635 -4.015298 4.334855 -1.2995881 -4.0514617 3.1452172 -1.5421185 7.52016 -0.61145097 7.028784 -5.8302097 -5.389755 3.8682723 -14.548499 -7.5036283 3.0589929 8.04191 8.469124 -7.122812 -14.335818 -6.166228 11.388293 -10.171117 7.12715 2.6977248 -2.519491 11.070418 -8.741262 1.5473311 -1.877278 7.700217 9.633519 4.4227695 6.074146 -4.191059 -2.5973477 13.045102 -16.990181 14.221815 1.6987673 -6.1724415 10.8203945 1.8798314 2.9131339 -13.56155 4.7924104 12.95191 7.535055 4.7790403 4.026652 13.305187 10.994662 -8.772816 0.38829973 -0.27509558 3.3095865 1.52661 -8.983791 -8.981675 6.6680064 -6.5860286 -0.9837006 -6.735743 -2.8244858 -9.979727 5.3473325 6.5228066 -1.8406475 6.4469814 5.7071557 11.328935 -7.0505824 -6.6874285 3.4355097 -6.3136315 -3.2947164 -13.649567 1.6808711 13.421603 4.553466 -9.921458 -4.2627444 5.3763633 10.242114 -0.0660291 3.650461 -5.1974206 -5.5021873 -2.4035764 9.712668 -2.6696568 2.6253395 -7.4174514 6.3425345 -9.716942 -2.1136353 6.7449203 -2.8602736 -8.942406 3.8260636 3.4286878 2.000523 9.6763 5.0878778 4.873877 -7.796296 8.729789 -0.581793 8.602878 -3.378759 2.9481199 5.2205424 4.2111974 4.1659937 6.4583564 12.560447 5.2415752 5.655462 7.3914285 -0.27777976 3.7592874 6.9765964 0.5522545 -2.083401 -8.192998 -9.800855 1.1565391 2.7737558 1.1590238 -1.1363769 1.3361726 1.9734645 6.7533746 -7.9881835 -5.852175 -0.3888328 0.68038034 -12.716613 -4.7817597 2.9534237 2.6449215 7.8006153 -0.02049902 2.46543 5.2510285 -5.9092607 1.9397492 4.1525717 4.320046 -0.9315021 -5.4997087 -13.063826 -7.652084 1.3897209 -7.2658653 3.3823214 -7.787106 -2.861956 -1.0625803 7.831251 -4.506369 -10.370015 1.0550166 1.7270474 -3.7542546 3.1232958 1.936922 11.978854 5.9654217 -5.7008185 3.3909404 1.6760237 -13.035488 3.7554648 -9.325832 -0.8487274 -5.332433 -6.032273 2.9194577 -1.2062322 6.0119467 -3.7388203 1.171798 -3.9158049 -4.0703855 10.759629 8.89718 -2.1307445 -3.2077663 2.4487026 -2.8393123 -6.2049093 -14.4719305 -4.1533046 -0.9979524 3.380192 -1.3283648 -7.9748964 -14.6603775 -0.070789665 12.132787 5.6131883 4.1851206 -3.8994083 17.881163 4.068905 -7.011869 -17.39748 0.43813717 -5.039313 1.2486109 9.377612	Triptohypol E is a pentacyclic diterpenoid with formula C31H52O2, originally isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and an ether. It derives from a hydride of an ursane.
11966120	3.4185557 21.287899 4.050222 -6.317831 6.1555414 -28.663744 -6.6164474 12.718454 5.722827 13.4477215 22.047947 -17.916864 1.041348 16.863876 11.093853 -7.2407265 10.909072 -1.3228613 -39.002666 19.64897 -19.00937 -18.862652 -16.821617 -18.04664 -17.490622 5.1350675 4.7754397 23.534117 -7.7787876 -14.293465 1.5469007 0.07860684 6.211697 17.88629 20.16066 9.389262 5.7091384 17.740168 2.3400736 0.4930201 -11.59672 4.231188 -7.1475906 -12.368727 -14.050335 -3.6755247 11.220824 -4.3440456 -0.17284523 11.02179 22.617111 -2.5070324 11.812506 11.872717 17.105345 -2.711285 -1.1181033 -0.8433215 -9.402589 -14.449835 1.7329693 -10.886906 9.000154 17.795006 -5.5189567 -3.1466246 6.5561643 2.2738934 5.933957 4.7151628 2.9545639 6.9869113 -21.580614 9.699551 -2.5608437 0.96980786 -23.810223 15.421401 10.142326 11.805308 -7.901832 -11.73806 -1.9319923 8.393631 2.780073 -3.7019253 7.359798 2.6902301 20.88974 -11.6311865 -6.55807 -5.5157185 8.299549 4.0564475 -4.1281524 -0.3058633 16.058569 -2.950785 3.3626792 2.153064 10.786479 3.6929846 -14.627792 -3.249817 1.3889802 -0.5721879 1.8099986 -5.4716334 8.586793 20.567806 -18.763657 -6.0921707 -14.149672 -4.23733 17.542923 -4.1054177 -2.9753435 2.8854525 12.951161 14.812646 19.080696 -2.3717015 -24.471123 -0.8681581 15.517789 -25.283611 31.405878 15.901481 -8.465282 20.980759 11.837385 1.8132387 -22.793583 19.251934 30.642195 3.5345602 6.795005 -2.2299097 27.489067 21.498867 -2.7301762 -5.55272 2.8903623 16.70863 30.22124 -26.373827 -8.543706 24.969717 -25.057741 4.8556333 19.270348 -0.87826407 -29.87351 6.1752524 -7.941066 8.389857 21.00957 19.167248 24.01248 -16.454485 -16.353315 1.3691249 -21.521233 -9.621948 14.231382 -13.041161 34.0851 15.272179 -16.579708 -5.3345866 7.167652 12.938934 14.835114 -7.1392126 3.0353076 -6.6861925 25.243824 10.085328 -3.5262175 -1.3699162 3.5340815 -4.207411 -10.485125 -4.505273 16.909788 -0.9561671 -5.58403 -3.3089561 1.4887019 -1.9086777 16.34956 8.533057 6.2832212 -5.1180253 -5.7446637 9.002225 6.022588 -7.587405 -1.8442217 -2.3786163 -4.464448 -11.742026 14.042836 17.048971 2.3915212 3.2558732 1.2974656 -4.8423004 14.507836 13.842428 3.147346 7.815492 0.90265316 2.9875813 4.0196514 12.187293 -5.042632 11.025465 11.560418 -1.9039823 -0.46357527 -12.073882 -11.484786 8.4709215 -16.701674 -10.672156 -1.9857912 0.960002 2.7993784 -4.6307635 1.8117979 18.262945 -6.366104 -6.7755938 -2.922623 1.8761158 13.936228 -4.2355604 -4.4915595 -6.8245087 5.753226 -1.3766086 -2.5490413 -5.804313 12.3491 -1.9198495 1.3415644 -9.034891 -4.3723574 -0.7389444 12.454395 10.870155 8.5558815 0.8734097 -4.8027525 7.1485105 4.444567 -22.441479 -3.8423257 -4.6498613 -4.461386 -12.698146 -7.985807 -0.2734961 2.2666879 -2.894145 8.974498 4.715005 7.663065 -4.2547855 1.5434076 3.1227417 13.409558 1.7054048 25.102715 3.432415 -0.2606405 -8.508009 1.6301985 2.2300048 -3.8268683 -7.946039 -12.243334 5.0494766 15.00714 -12.590773 3.274588 -6.3775625 11.036227 -5.377762 12.759972 -3.9263968 17.663855 -7.1530237 3.4678426 -18.110357 -3.413257 7.4702983 7.971014 10.024455	Sinapoyl-CoA is a trans-2-enoyl-CoA that is the S-sinapoyl derivative of coenzyme A. It is a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a sinapoyl-CoA(4-).
72551453	0.108991265 6.418475 1.564766 -2.625471 0.8284958 -14.101456 -2.8886518 1.4934566 2.2747178 3.9664483 5.58423 -6.2857103 -0.6443532 6.309311 4.731438 -2.0828583 4.0767207 -2.6898518 -15.313808 7.491335 -4.09919 -8.596333 -4.185933 -6.8952823 -4.3443127 0.14731108 2.8944936 7.938079 -1.4546876 -4.3729577 0.17594533 -1.9922212 2.1645317 4.813218 9.0605 1.5201344 0.03141113 5.3573813 1.8639971 0.5882019 -5.5843306 3.0226214 0.28191456 -2.0043182 -1.5581932 -1.0463421 2.6326542 1.5778604 -1.1514213 10.002666 6.82356 -0.13703799 3.7834642 1.2319361 4.756648 -0.2051306 -4.9664693 2.6899517 -1.8675147 -0.7246863 0.388217 -2.6477327 -0.3943886 3.3405056 -3.4414833 1.6095085 1.6736952 1.4406644 -0.16329461 -3.710073 2.227792 2.8548937 -4.871498 2.7881968 -1.4601334 -4.502114 -11.248796 9.281467 2.939859 5.1604667 -2.454139 -4.9885335 -2.0313294 1.2611612 1.1852388 -1.8976479 2.1290572 -0.4657643 7.025697 -3.154786 -0.37942427 -4.088171 0.34540528 2.0982592 -0.33857387 -3.3021069 4.7531977 0.51233894 -5.0928435 -1.4970186 3.9742765 -2.2897933 -8.771359 -1.3515189 5.604369 3.346883 -0.10623975 -2.1133814 2.3829834 1.1879851 -4.0167637 0.5525627 -0.7066492 -3.333939 9.517798 -5.65399 -0.68895656 4.0722876 5.159736 6.6353335 5.4022236 -0.2586779 -5.956031 -3.5197303 6.2884216 -11.626535 8.458815 7.0592613 -5.9386177 4.194301 1.4184581 1.61724 -8.564917 6.256645 11.889916 3.9505417 1.3543754 -4.697609 7.77385 8.382464 -2.8994763 1.2708889 2.1262717 3.1828744 14.337526 -7.6159124 -4.599969 7.3747826 -7.6223745 1.0170444 7.5464735 -0.54244035 -9.501033 2.7372146 -0.50618255 3.1367307 8.373946 4.4136066 9.656331 -5.90375 -8.963648 1.2166992 -2.790433 -2.1418178 6.079916 -1.563072 16.8869 6.3843665 -6.306199 -2.298926 3.0366454 7.32772 5.837141 0.020308904 -0.71584266 -0.17220157 7.710361 4.5000873 -3.9146864 0.4939451 -0.7469882 -0.66854835 -9.4036875 -1.6942385 1.79147 -2.2428331 -2.4226062 -3.7748382 -0.216732 -0.43839207 7.030374 2.3541453 1.9238894 2.4100068 -0.9862053 3.9804416 5.7048945 0.08496949 1.1505309 1.1290455 0.99152064 -4.5240726 3.5309966 6.595419 2.6779923 -1.2056357 -0.077478915 -1.658308 4.5433984 4.1109347 0.67404246 1.9949585 -1.1816134 -2.4199727 0.0062656105 3.9835668 -1.7893126 -0.1585522 2.5077457 -4.8809304 0.12612982 -2.7207491 -5.3525777 3.7026834 -4.730801 -2.8529592 -2.3529792 1.2324626 2.633142 0.9386592 3.1427207 6.47226 2.2781422 -0.09216999 -3.7547436 -0.6037122 3.3342197 -0.6650631 -6.9557357 -4.1558905 -2.4523587 -2.355661 -1.4849347 -0.58695906 4.055035 0.69470364 -0.2958083 -2.8326442 -3.4573474 0.66559637 2.4015038 5.117336 -2.9926422 2.4023478 1.2889957 2.8772519 1.774407 -7.985054 -3.3801003 -1.2340811 -3.4940534 -5.4425344 -2.213857 0.0468174 -3.0989256 -1.1824197 3.9231122 2.5097735 4.255848 0.8127141 1.0472932 -1.1495628 0.25160706 4.471446 8.712657 5.2498393 1.1021702 0.4010697 3.820661 2.6161406 -4.221528 -3.1484468 -1.6179358 3.5859818 5.223804 -4.717636 0.5606911 -2.8803875 6.9204154 3.3042688 2.0724158 -1.6290191 9.601588 -0.57724786 2.1371696 -8.508593 0.9436572 -2.4341512 4.4754744 3.8816655	3-O-(cis-4-coumaroyl)-beta-D-glucopyranose is an O-acyl carbohydrate that is beta-D-glucose bearing a cis-4-coumaroyl substituent at position 3. It has a role as a metabolite. It is an O-acyl carbohydrate, a member of phenols and a cinnamate ester. It derives from a beta-D-glucose and a cis-4-coumaric acid.
24892801	-0.19505969 0.7373117 0.20088428 -1.4150543 -3.5480168 -4.86178 1.7764362 3.166417 -0.5812572 4.1324034 -0.5838032 -2.717253 0.6062416 -1.5809016 -0.72889745 -1.5243775 5.220918 -0.3075368 -5.263395 2.246498 -3.1858933 -3.854968 -0.21708421 -7.087011 -2.3055236 1.5812331 2.0651107 4.9655595 -3.4261723 -3.796984 -2.7506068 -0.4763465 2.7939546 5.577081 1.2278391 3.9459515 0.87249863 5.3978076 0.09927729 6.6685076 -3.1990104 0.049777452 0.9090699 -0.9439366 -5.464931 1.086977 1.2582424 0.53979015 -2.2553844 2.4054687 2.4605012 1.8354414 2.7316246 3.4909444 2.8429856 2.7172718 0.49836937 0.3636238 0.7577012 -2.7166114 2.107196 -5.7801423 2.4578428 4.9742837 -1.6489989 0.45255798 2.1215699 0.8486938 2.6202462 0.33653617 2.2446685 2.962452 -4.2964473 1.8177254 -1.0498931 -1.8426689 -1.7074486 1.0727186 1.6315725 0.98113286 -2.0418744 -2.8938591 -0.12848933 2.5625908 2.455529 -2.1735334 -0.5663378 4.7481174 2.768183 -0.15393414 -0.66170883 1.1201968 1.2837834 2.8020787 -0.60621685 0.46017784 1.2777506 -1.4823729 -0.6028714 1.046622 2.2026613 0.8694609 -2.556173 -2.0097008 -2.7225246 0.61259323 -2.8601766 2.7168283 1.3789765 4.264202 -1.4626358 0.5564173 -4.24928 -2.5599415 -1.0880418 -0.72030854 0.31870592 2.6606107 0.7216408 3.5630476 1.5413065 0.83437675 -2.8383238 -2.387766 -0.8534632 -2.6787398 3.710486 4.4974365 -1.8932005 3.594555 3.2695217 -1.068661 -4.1582108 1.9363055 4.5814376 0.75823367 0.7852034 1.9747374 9.654719 0.21501559 -3.9981048 0.4549799 0.9902421 4.7855864 5.9902954 -8.973428 -3.819508 3.920371 -3.10996 2.4588141 1.1771684 -3.590382 -4.8774223 2.3601065 -0.9624653 2.551021 4.9017344 4.4835596 6.815727 -0.078722894 -6.492473 1.529327 -2.42302 -3.1602077 -1.3171451 -2.5391698 8.166922 4.743984 -3.3117483 1.0547562 1.8655697 3.224814 2.833004 1.8461282 0.30358517 -1.5194315 8.321583 5.336333 -4.4144516 -2.3524444 3.8606853 -3.3220785 -4.8523865 1.5251672 3.8435547 2.2315614 -3.3189716 1.1903185 1.1001077 2.333398 5.5121875 4.2296863 2.3009143 -1.2817894 -0.25535804 3.4096406 4.226055 1.6316401 1.4861509 -0.58130395 -5.576167 -0.8178726 2.1696315 4.238917 -2.4510956 -2.4585204 2.1950297 0.042367503 2.1503894 2.0549564 1.7505804 2.1764064 1.0636147 -2.4417295 4.7734365 0.004851222 -5.56107 -1.9287937 5.879974 0.15669507 -0.5938176 2.5303211 -4.1936283 4.3836846 -7.476823 -1.5986509 -2.0988626 5.2591133 -1.2892591 1.1300706 2.4215155 2.252883 -2.9987206 -1.2996962 -0.5099244 1.9323056 4.2634797 0.030749068 -3.615365 -1.3556461 0.51702833 0.31381965 -1.8745435 0.43447354 1.5853366 -2.5616176 0.4050007 -0.571068 -3.9449801 -0.46897995 5.7308974 2.5758266 -1.3708318 2.2738588 -2.022529 -0.8336535 4.1297355 -3.2081854 -1.2915393 -1.1086056 0.45997754 -3.3643923 -0.30771753 -1.4616379 -0.012195379 -0.15943307 3.387013 -2.7094808 2.615133 -2.5259833 -2.183168 1.575644 4.0429993 4.066549 3.6050134 2.1766634 -4.7003417 -1.6994951 -3.1964839 -1.7317424 -5.147438 0.9143749 -0.771389 -2.9154756 2.312963 -2.5987258 0.28668684 -1.2309408 4.0356064 1.6097736 7.2681403 -2.415448 4.79817 -2.2603571 -1.3426663 -5.7108784 1.2647618 2.1483798 7.0881586 3.1299565	(2R)-dihomocitric acid is a chiral tricarboxylic acid in which a central carbon carries hydroxy, carboxy, carboxymethyl and 3-carboxypropyl substituents with R-configuration at the chiral centre. It is a tricarboxylic acid and a tertiary alcohol. It is a conjugate acid of a (2R)-dihomocitrate(3-).
688362	-0.3458431 0.17439175 -2.4385834 0.20070593 -3.1815205 -0.8201844 2.120878 0.096128374 0.615058 1.5381494 2.174194 -2.7950566 -0.5931182 1.3483999 0.9927881 -2.005911 3.4348915 -0.9490937 -3.5297844 1.7816095 -0.7612048 -5.124859 -0.68589675 -0.15556143 -1.9008801 1.1053107 -1.0552974 2.2321637 -0.89651847 -4.57126 -0.7022882 0.76082385 0.38024503 4.1516232 3.086763 1.8884842 -1.592399 0.59827834 -0.8103296 0.55428904 -1.6921684 2.886499 3.2580798 -2.7852716 -2.7860582 1.1162765 0.56117874 0.2956113 0.30615675 0.5946946 1.1618404 -1.5902599 1.6651783 1.9091433 0.55857563 4.033011 -0.4064328 0.9761702 -0.6397285 -0.79536945 2.1566582 -1.6264784 0.5944446 5.147566 -4.39454 -0.3569351 2.3488574 3.4963498 -1.4335597 -1.3579016 -1.8145638 2.486424 -5.550061 -2.7933235 0.3912443 -2.7519553 -1.4190475 1.6760023 1.3971703 3.0207348 -0.33798832 -1.3250328 -1.2740122 4.1949167 1.3928536 -1.063157 -0.3789726 -0.817375 2.5903425 -0.67909354 -0.5509323 -1.3763093 -1.2109916 1.8669373 0.030633546 2.9654274 1.1479286 1.3301 -2.5950952 -1.8153625 2.0633821 -5.567459 -1.0240778 -0.28043258 2.165667 0.98337233 -1.8933375 -2.6991658 -1.7292826 3.45203 -1.7282598 1.4535708 -2.1918023 -2.6687193 0.93196267 -1.8925735 1.8209281 -0.3665986 0.46752825 4.2594476 0.6033779 0.4834675 -0.89878446 0.059208386 3.1338828 -4.3671074 4.6919913 0.5551836 -0.23919272 3.019467 1.1512427 -0.76918924 -3.4701185 1.7423227 4.084343 1.1460211 0.4548059 0.8227426 5.422829 3.1245382 -2.3025124 0.33149517 -0.33484805 1.1366171 3.8664856 -4.1823344 -4.8371224 3.5438561 -1.497135 -0.30093992 -1.0308685 -2.0933375 -3.1204796 0.54953676 1.1446393 -1.1603115 2.8672779 1.7163396 2.845826 -4.020998 -1.5653018 0.7523553 -2.5274663 0.34465986 -3.080565 -0.68329304 6.9332485 3.6250095 -3.4942398 -1.5239003 1.1023965 3.19369 0.8198327 1.5174505 -1.0836928 -2.0155861 1.3981919 3.7898228 -1.1808542 -0.5274693 -0.6338683 -0.3222137 -3.306193 -0.903348 1.4530334 0.008682575 -5.10575 2.555991 0.9753984 -0.05747977 5.6624374 2.436129 1.0563531 -2.5141757 2.622533 -0.8805282 3.736979 0.27752557 0.40224123 -0.44457218 0.14357254 0.3817036 2.529581 4.3242326 -0.9918449 0.5015531 2.7945716 -0.19748425 1.175133 1.4183977 1.2522503 1.4180821 -0.24962598 -1.7765032 4.5158577 0.6556816 -1.1773962 0.48710302 0.9267147 1.7598746 2.3925755 -2.2240543 -2.2730281 -0.95219904 -3.0297828 -1.9977585 -0.41098845 1.1008196 -0.74839675 2.2034512 1.0747138 3.2808557 -1.1339849 -2.1042957 0.44300708 0.32833576 0.7292632 -0.35375047 -1.8121367 -3.3983963 0.4143127 0.037566215 -2.0502481 1.8274412 -3.0929632 -2.1862843 0.92669225 1.6491807 -2.5418987 -1.9754431 1.693084 1.0150756 -1.8514956 0.1473383 -0.18903509 3.2989209 2.5903366 -1.1203336 0.99327505 -1.666466 -2.6112318 -0.60704803 -3.7001066 0.5733739 -1.3565753 -2.0332932 2.0312555 0.7751974 3.1702309 -1.8073673 0.19405553 -0.22468258 0.88562346 4.3379498 1.6573809 -1.2698963 -0.28194004 2.5118308 -1.6720012 -2.0765564 -3.6481864 -0.4515189 0.6052081 1.0613488 1.1994962 -1.2026576 -2.7952313 2.7634652 3.5968552 1.6598579 5.3343787 -2.978427 4.1754823 0.29513523 -2.0949306 -5.0661983 0.25185296 -0.17393185 2.3876565 1.396349	N,S-isopropylidene-D-penicillamine is a thiazolidinemonocarboxylic acid having the carboxy group at the 4-position and four additional methyl substituents at positions 2, 2, 5 and 5. It has a role as an allergen.
51041754	1.4993362 6.776234 -4.8576202 -4.2544465 -4.962519 -7.976747 -8.348465 0.5803101 2.6036446 4.0881147 11.8016 -9.157794 1.8484218 15.410573 5.7377915 -1.4637309 10.50203 0.32969314 -16.110638 6.1084003 -0.96103954 -11.137842 -3.450335 -3.2495017 -4.218192 -3.4367871 0.8616477 14.270541 -2.4418936 -5.0234804 1.6379735 -3.1835747 2.4936824 7.0243697 6.777055 5.642362 0.4019175 4.096243 -0.1286245 -1.4697456 -1.4917032 3.7734642 3.60118 -8.91333 1.8676976 -4.378761 5.0168996 -5.01179 1.5932153 5.3200784 8.276012 -3.8716955 3.6652963 4.705105 -0.53961915 4.492602 -7.148486 -1.2031198 -2.6228914 -2.1468925 0.598578 -4.416254 -5.6408186 6.816221 -1.7701197 -1.257625 4.762522 5.6223845 0.8131761 2.334741 2.0648456 -0.67332476 -4.749901 -0.4092071 0.25667632 -3.7678065 -10.409575 14.755382 10.1955185 10.797457 -1.6382793 -4.1787157 0.54695344 6.3155417 0.23595609 -4.6439753 -2.092158 -4.8620176 15.66499 -7.1329155 -2.1507785 -2.7847145 0.58376247 -0.2094476 -2.853293 4.670525 2.6084576 2.8391879 -4.833241 -0.9328952 2.207962 -13.009004 -11.187254 -3.1028779 6.0372415 3.6675413 -1.2107021 -8.809168 0.15360793 1.9769506 -5.476226 -0.14117447 -3.3730612 -3.3213265 8.807682 -2.832853 -1.5957168 -0.10186931 3.449713 8.089864 4.452793 -0.16915114 -3.1590483 -2.057004 8.023275 -12.331303 10.520702 4.3615794 -5.0189633 5.555567 3.892559 1.1884674 -10.616702 1.5412177 13.167298 5.526406 1.8388925 -0.21199936 7.862349 11.650737 -2.5201325 -1.137388 -5.490981 3.2264533 7.0866375 -10.0976515 -5.485654 3.1510937 -6.1716394 -2.4282107 2.5837538 -2.0675254 -15.676369 4.5541215 -0.53570735 0.73403627 5.9583545 4.0920777 2.587785 -7.2127743 -6.1622458 4.067467 -2.0239043 -3.8636887 4.5302362 -3.4845629 13.133549 7.85224 -7.02147 -4.4070444 0.92075336 7.439746 5.213114 -0.2914206 -2.676839 -1.107111 4.8454123 5.4532857 -2.1472948 3.6671557 1.6897888 -0.63239473 -12.564468 -5.533272 2.4471452 -2.8720577 -10.310965 5.188157 0.2450197 2.6440747 5.1715107 3.9297278 2.4219782 -1.9652523 -1.3682841 -0.5197741 8.178916 -4.5330777 1.0661752 1.6971809 1.1135143 -5.210283 1.7443347 5.869161 0.9850988 1.9313776 2.7499437 -3.6267784 7.092654 3.7580457 -0.515295 4.3958454 1.1013781 -4.195594 3.6754665 0.31791022 0.0021429881 1.1156253 -0.07223633 0.040666778 3.593473 -4.494244 -5.107713 1.0748321 -5.568065 -3.4111278 5.2858768 -1.866429 3.2308152 -2.9849222 6.26549 7.9011097 4.4011474 -4.251047 -0.55061424 0.8352116 -2.5479863 -0.7887949 -2.7078502 -6.334751 -3.0046263 -4.6884646 -6.14843 0.9166547 -0.3493413 -3.2579212 1.6999168 1.7250494 -3.555141 -1.1012601 1.6267263 5.0729766 1.4905975 -0.072133206 -2.8594537 -0.95627946 2.9606545 -3.1174943 3.0496364 -4.2312703 -1.5134012 -6.002225 -6.1322412 2.0255187 -7.2265944 -0.09040755 1.7863908 2.025416 1.3559927 1.9228756 4.1315384 -4.724298 -0.13125564 11.821405 5.7403226 -3.1365051 3.2186418 7.132191 0.7492287 -4.271328 -14.491304 -3.217236 -5.8111234 8.757337 4.951701 -5.0148163 -1.1679412 0.9616511 7.1028 3.1415567 2.2269514 1.7165933 9.38606 -0.90770966 -0.17548433 -8.34367 3.5689046 -1.2861563 1.1667696 6.9270563	Comazaphilone E is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antibacterial agent, an antineoplastic agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, a member of isochromenes, a tertiary alcohol, a member of catechols, an aromatic ether and a tertiary alpha-hydroxy ketone.
86289768	0.7778152 2.9676807 0.4944262 -2.5122495 -0.057276055 -6.566559 -0.73816323 1.8697581 2.2116077 2.6008418 0.59776866 -3.1841135 -3.1503782 2.5539625 0.83336467 -0.42739505 2.9539416 -0.7984607 -11.380513 3.9842942 -3.9383044 -7.6963944 -3.5523028 -5.7171125 -4.2629323 2.9417996 0.49931127 6.0264606 -1.4049112 -3.791103 0.44391465 -1.8364698 1.0406176 5.27831 7.9866924 2.4968314 -2.8883529 8.3112335 -1.559915 2.0252397 -5.620879 -0.5326921 0.8917699 -0.17193772 -4.0433435 -0.5618321 -0.31637198 1.8566288 0.072607994 8.214333 3.944346 -1.1264297 4.872107 1.2836318 5.478044 -0.7835048 -0.70954686 2.7321 -0.51768774 -1.1009264 0.49543 -5.1259446 0.75751543 7.1279297 -0.5992257 -1.1369531 1.2767273 1.2845399 1.6110592 -3.7040217 0.47080392 2.2149076 -5.5295696 3.6082792 -0.045333177 -2.6249 -6.153541 5.94396 0.5706183 2.368638 -6.4431243 -3.8385487 -0.47864375 3.13856 2.7772825 -2.351164 2.508977 1.2896731 6.592268 -3.4092386 -0.28300482 2.2451692 2.0595706 0.61147666 -0.95399547 -1.2103412 2.4948928 -0.9524177 1.7862229 -0.26592457 4.396995 0.15217915 -5.2529626 -1.8050891 1.2786868 3.913238 -1.6843789 -0.96000105 0.42740503 5.587762 -4.52332 2.3713484 -0.8627111 -0.72377294 5.224144 -3.8168826 -0.82236624 3.091651 4.547532 4.7415056 5.440026 2.130814 -6.073711 -2.0340807 2.8591354 -11.3113165 7.499263 4.9459963 -4.856159 4.048919 3.3178935 -1.2725937 -6.878438 6.275357 8.785569 1.3793087 3.3882277 1.018224 9.310907 5.2128844 -4.6870785 0.527691 -0.09948525 3.2600093 9.4297085 -6.8323817 -5.342656 9.435921 -6.963929 1.921692 3.890933 1.6084387 -5.372145 1.2840731 -2.3397493 3.178029 8.692305 6.7479544 10.634358 -2.7704563 -10.633193 0.70890963 -4.8176966 -2.2852445 2.4833782 -1.0465585 10.967834 6.521606 -5.738273 1.954612 4.4566703 6.2337255 1.8183703 -0.30053034 -1.7303156 -0.52148783 9.23683 6.096125 -4.746778 -3.9895568 -1.527174 0.22107635 -6.078044 1.2787056 3.4817185 0.78486216 -1.1436071 -2.436458 1.9297142 2.7602258 4.4556866 6.587772 0.54085594 0.18445167 0.0096790455 2.8900013 1.6250664 3.0409622 2.958528 1.5168494 -2.8338788 0.049621314 3.5507169 6.602188 1.9942037 -2.7372906 -0.5566613 -0.06733621 -0.53959244 3.1191707 0.32839268 -0.9274981 -1.9249558 -5.208866 0.05137223 2.6095445 -2.5898285 -1.4548144 3.1912456 -2.6303158 -1.5951946 1.7135473 -2.5919514 4.751243 -7.384392 -2.348953 -4.88941 2.0606482 -0.6409798 2.3203902 0.9679378 0.97495127 -0.9570718 -1.1879711 -1.2989265 1.0305424 7.8236237 0.45393014 -5.716971 -2.7506132 -1.3313876 -1.3148838 -0.3062935 -0.039403737 3.988913 0.35371846 1.5570471 -2.0173197 -1.9750373 -0.32271034 4.4156384 0.72019976 -2.5589545 2.4975512 2.2002468 1.5995083 3.6847231 -7.1295285 -3.9622965 -0.55223787 -2.7594712 -3.76404 -0.5487963 -1.5896497 1.9032001 -1.5600334 2.674449 -2.130129 5.0136995 -1.7042794 -2.3008285 -0.2559917 2.245089 0.3979263 5.388916 6.83804 -2.0739172 -4.4275513 1.9911461 0.09004563 -2.2080126 -1.9251175 1.1186284 -1.0246221 4.303667 -3.4997673 -2.1473045 -2.0401454 6.61559 2.154346 3.4186478 -2.7518997 8.564903 -1.0333494 1.5616289 -8.01665 1.2552887 -1.5865813 4.039012 4.0110755	Oscr#1 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 7-hydroxyheptanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 7-hydroxyheptanoic acid. It is a conjugate acid of an oscr#1(1-).
69189	-1.1901077 3.6324823 -1.4303459 -1.9976234 0.51519996 -4.9001727 -3.23311 1.4535626 -4.0481353 1.668582 1.8061185 -3.6619062 0.11437898 1.0691025 0.71472245 -1.6289203 0.18470228 -0.22688329 -5.028333 3.121394 -2.7614586 -1.6511514 0.19703928 -3.5098069 0.12918872 -0.22583961 -0.49388355 2.9564269 -0.96744335 -3.7781277 -1.4189445 -1.5416714 0.84253585 1.7371707 0.29129243 2.5780127 0.36642244 2.3120909 -0.3303573 2.2927985 -2.9825938 1.889155 1.4855863 -0.8270692 -3.7919807 -0.8175607 2.3179538 -0.7299051 -1.3034277 1.7572159 3.5038946 1.3248452 0.67766315 0.80785227 -1.6530952 -0.69923615 -0.2966828 -1.9619461 -1.9077833 -1.0195664 -0.3727158 -1.3188215 2.0143826 2.653008 -1.5607964 2.3211322 -0.006378472 0.5156062 -0.9962048 1.140253 0.25220376 3.3166168 -2.2420022 0.59513426 -1.2993006 -0.71539164 -1.4454064 2.7534194 1.2031479 4.1092443 -0.33081943 -2.157556 0.4031133 1.4929175 -0.4594724 -2.4536722 1.0927497 -0.67504686 3.5477712 0.21064621 -0.888723 -2.9757075 -0.6345357 2.132689 0.07692726 1.2827443 -1.110725 -0.58217186 -3.9339948 -0.5570539 -0.24613646 -0.6175912 -2.026341 -2.5313773 0.7460557 -0.016717598 -0.8258539 -1.3216872 -0.02117204 0.31691685 -1.1077049 -3.075004 -3.7307422 -0.95610225 2.4030423 -2.1319022 3.0913439 1.9156153 -0.058940053 2.6281168 -0.11187197 -0.32500124 -3.5854735 -0.81524724 2.8259568 -2.907288 2.2142231 3.9875944 -0.077387646 -1.0784225 3.8967779 0.39016637 -3.2429214 1.2885146 2.27762 0.38975143 -2.6135254 -2.4216254 2.4820323 0.25533482 -1.4201221 -0.018553779 0.1869936 2.4588594 6.8143334 -4.2362037 -0.6797807 1.4919145 -2.8089905 1.4256299 4.6956887 -3.5090392 -6.0790176 1.3883356 -0.48549634 1.1761699 2.60225 0.910255 1.4985452 -3.6930718 -1.7548406 -0.4341319 -1.7114736 -1.9846023 1.3480725 -2.102669 6.7654047 1.9466938 -1.1132917 -1.4031441 -1.0503954 -0.23004594 3.6933334 0.7782679 1.587285 -1.760687 4.7037377 0.5595679 -4.450343 -2.7688456 4.412489 -1.0698901 -3.5368018 -0.51536804 3.3214667 1.9660894 -4.235942 0.9533586 0.49560452 1.1860256 4.909061 0.5987015 0.013192762 -2.3678524 -3.174939 -0.20488186 3.139297 1.359773 0.34192115 -1.0822333 -1.5840685 -4.125334 1.3586253 1.9810629 1.1500732 -0.45377278 1.4462183 -0.7686394 3.6555903 1.9101784 0.71686584 3.2025132 0.2632104 0.6321052 2.6338289 0.12459948 -3.1179235 0.90951115 1.3262019 -1.681045 0.6003173 -1.794975 -2.893118 -0.045442194 -6.1078744 0.8398723 1.2070454 0.4842954 -1.5469561 0.36527935 1.4610428 4.822353 -0.24153385 -1.234087 -0.5502593 0.47929758 -0.019204244 -0.036910944 -0.43473563 -1.2129043 0.069902934 -1.4652947 -1.1694645 0.32607037 0.0742243 -2.365124 0.11382511 -0.5226227 -3.4838095 0.8831862 2.2638016 3.4672902 0.3130578 -0.33390847 -1.9693156 0.5746949 3.2598352 -2.5364366 0.37047985 -2.0346956 -0.9073826 -2.3290153 -1.9173545 0.6032012 -1.4319273 -0.468029 -0.049025 0.3773352 1.412089 1.0659366 -0.44274092 -0.5884556 1.4064984 3.7131085 5.03189 -1.6402462 0.567631 1.2190553 -0.91874945 -1.4711041 -4.083416 -3.5379267 -1.3688655 2.7168179 2.293772 -1.31584 2.7537973 0.26525474 2.3207583 -1.3493042 3.0982854 -0.27612787 2.982773 -2.2427576 0.18490452 -3.9029396 0.6388634 0.6734216 1.3423756 2.6911597	3-amino-3-phenylpropanoic acid is a beta-amino acid that is beta-alanine substituted at position 3 by a phenyl group. It is a tautomer of a 3-ammonio-3-phenylpropanoate.
82360	-1.9746912 6.7224336 -10.568436 -0.77050674 4.062119 -9.482235 -14.553828 1.2509162 -8.374445 9.303238 7.3958316 -16.629993 2.2321632 9.411431 7.1305037 0.41875952 6.361901 -2.7742538 -21.069065 5.8979664 -5.0969934 -2.4434264 0.5562435 -5.717221 1.303345 -0.650496 -4.3241386 7.818323 -5.340851 -11.870572 -2.7222295 1.9118779 4.5906177 6.356372 -2.5526373 5.2305174 -1.9635375 4.0868354 3.6571379 -0.76399875 -5.566611 5.0995345 -3.11672 -1.7170446 -3.1520486 -3.1490684 10.777443 -9.26645 -3.7319436 4.6538167 6.552476 0.50861496 3.3456361 1.8910376 0.28055406 -0.8336352 -9.099955 -5.829129 -7.282553 -3.491099 4.458828 -3.1395326 1.9575931 -0.34318808 -3.44703 1.9566257 1.6393616 6.3712306 -6.24593 6.5281916 4.8710012 -0.6769316 -7.67408 1.1609197 -3.1835396 -3.104806 -6.1954784 5.662343 14.415384 15.247337 3.1428328 -9.431943 -3.7785323 6.2488117 -4.17795 -1.8926458 2.063603 0.5584688 10.55207 -2.5050023 -1.7706903 -7.711035 -5.2216697 1.0919508 2.2194257 2.1963146 4.0285068 -6.183328 -7.4658194 0.85022277 -4.5175495 -2.8939526 -7.991352 -0.6554308 9.039425 -1.2882367 6.4391727 -6.185462 4.1621227 1.2869793 -10.723489 0.69353986 -7.184466 -2.6624076 12.972906 -3.401126 7.7856374 -0.04904764 -0.15173955 7.9055934 3.169264 -7.3024697 -7.461525 -4.0727816 11.1360855 -2.5494637 6.69574 11.160607 1.0595368 6.1467953 6.4622154 0.89993 -6.2064652 3.9436886 4.082151 -2.1523235 -6.010227 -9.39117 1.3437492 5.9374743 -3.911102 -2.8903046 1.5922415 0.79373497 15.928683 -4.7345304 -5.159829 4.8702145 -12.69409 0.48343533 14.930133 -8.233867 -11.361986 -1.3117251 -4.170116 2.5346212 7.07108 1.9397347 0.82515204 -7.145977 0.29665112 -4.3693695 -7.184051 -1.5688866 12.756267 -4.692733 15.053918 6.0067573 -1.175267 -8.899128 -0.34384865 -2.791759 11.276823 -0.34578496 7.2256894 -1.2183994 9.783809 -1.0415084 -6.968384 -1.9618508 8.835513 -1.5631061 -4.322632 -10.15479 8.19023 4.2582827 -9.762413 2.6390908 2.1797895 -0.17393692 15.253698 -3.244288 0.56416595 -0.9446796 -12.350861 -0.9801735 1.3318188 -0.95338553 -0.09633462 -7.5141253 -0.8377166 -18.303175 1.9239732 1.0623178 4.5590277 2.5714984 2.600299 -5.6151886 14.063558 3.1071353 -6.8761945 17.458483 4.869914 6.735766 5.2925024 5.795242 -0.696049 10.694857 -2.2725432 -7.8209662 0.87466115 -21.442135 -7.11185 -3.5242374 -11.292746 1.4795885 11.283562 -9.808699 3.8979068 -6.7692747 4.75029 16.004398 0.42133382 -1.5664062 -5.2472954 6.255363 -3.5105777 -0.87839437 5.596573 -3.0238504 3.7025 -11.363256 -2.5666516 4.822187 -4.046037 -5.9732804 8.761556 -3.0756829 0.64078605 7.615927 0.14947757 8.782444 6.547142 1.7559755 -7.029847 4.8116155 2.663735 -8.439595 2.2786045 -8.938195 2.341245 -5.4770813 -7.0981855 5.6785927 -8.362844 -1.8675728 -3.24272 6.218676 -1.8949225 9.598173 -1.0431135 0.29918557 0.9895202 11.975045 13.011034 -10.234629 7.6603675 8.135302 4.041531 1.8674157 -8.130637 -15.439573 -2.8533754 8.261759 8.659803 -8.126533 11.329706 -0.103258006 0.41318297 -3.2278268 0.6123734 -2.2254274 8.501134 -3.5282087 3.1883354 -5.349219 2.8013582 4.911825 -0.09056455 2.7613406	Bismark brown Y is a hydrochloride that is the dihydrochloride of 4,4'-[1,3-phenylenebis(diazene-2,1-diyl)]di(benzene-1,3-diamine). Bismarck brown Y is a metachromatic dye which stains acid mucins yellow. It is also a constituent of Papanicolaou's EA solutions, used for cervical, and other smears. It has a role as a histological dye, a fluorochrome and an allergen. It contains a basic brown 1.
16723678	5.075566 9.218355 -4.931597 -4.0273128 -9.937964 -10.058832 -9.859584 1.0530949 7.3323345 10.558993 5.9459267 -2.6085904 1.3006499 14.95753 3.4385748 -1.9489964 12.829921 -5.1057196 -16.624088 6.9911103 -0.86464643 -15.644917 -11.882536 -1.7639143 -9.728997 -4.1699834 3.336155 17.64224 0.6979595 -8.422065 2.742173 -4.460687 -2.8068614 8.457936 13.642482 -0.9718465 -0.3162383 9.28299 -1.4788771 -2.306724 -3.4318552 12.955017 12.153588 -5.74541 -2.1889892 -10.924813 1.4156874 -0.67848283 1.7055086 10.696639 12.776134 -8.870695 7.0209093 2.808632 8.358326 3.6705947 -3.8297265 2.33061 -2.9879208 0.3495022 6.3208127 -4.878025 -4.500057 15.66608 -8.743902 2.488775 6.717689 2.8777015 4.3657146 -0.56372106 -0.14378594 5.907774 -10.124833 -0.35014313 2.5946865 -2.8462672 -14.534003 11.955871 6.552796 9.739589 -9.606473 -2.985557 2.5133657 10.42555 2.362592 -8.455449 4.163981 -6.051014 15.914747 -7.0752764 -3.0609221 1.7803341 -1.8451405 6.1006365 -5.947982 1.1845087 8.442872 1.7590901 -2.3771422 -6.7960277 4.437923 -12.254003 -12.211572 -1.1735432 4.2261524 4.180307 -4.2975674 -12.891843 -1.1712841 5.4755955 -5.4513106 1.1811414 -1.2249905 -2.2109182 10.640531 -6.304579 0.7652438 3.0385087 8.923494 8.086518 1.9257239 1.5413685 -0.29095253 -4.70851 6.8787937 -17.601494 14.874227 4.591739 -3.872214 12.659098 6.680275 4.152841 -16.530933 8.64526 17.897205 4.872207 2.885151 4.141153 13.743088 15.933807 -3.4363325 -3.8813274 -6.8045745 4.4090834 11.002679 -14.808224 -4.2095757 7.811391 -11.561504 -0.34263378 -1.6076491 -0.3821898 -16.425203 5.1333275 6.55481 -1.2684312 9.940222 9.348181 10.328739 -8.749408 -15.730096 3.86513 -4.520808 -7.8773727 -5.2653785 -2.1796734 15.806749 10.9590025 -16.002148 -1.9878886 4.303337 12.189022 3.676388 6.6653447 -4.4745145 -3.2899494 5.878104 15.595066 -0.43288434 1.2267408 -0.520561 3.3801124 -12.275848 -1.8030628 0.91486734 -4.5506005 -10.821927 2.5386803 3.826339 1.3537112 8.080412 8.30849 3.4628835 -0.5592725 3.000886 -0.5741365 10.5232725 -0.87488484 2.1289253 7.848885 -1.4360838 -7.020478 5.006639 13.912523 2.0682352 2.2359195 6.4618516 -1.0377719 7.8163395 9.129696 3.028366 -2.2945395 -4.49092 -9.408023 -0.6134177 7.1072097 -0.30559704 -1.5886848 4.507113 1.0031313 1.6614972 -0.7969543 -6.1968455 5.921521 -5.1956406 -6.2801423 -4.0102267 3.451472 2.052915 5.5096292 6.55797 4.6675873 5.3834524 -5.0218887 2.3267596 6.0811434 5.132253 -1.5786364 -6.250491 -9.643135 -3.4587119 0.44047648 -4.8956184 -0.67066324 -1.481312 -4.9071655 0.73595405 1.9231026 -5.0728235 -9.273449 3.253533 6.3934207 -4.6691785 1.7181644 1.7749146 6.2588005 3.6041925 -7.6409307 2.5591276 2.0436926 -5.8846903 -1.5783731 -4.352839 -6.7042856 -10.308145 -1.192303 0.75741374 0.8683559 4.222018 -1.354874 -0.48303849 -4.1448436 0.050837263 12.919798 4.322438 -6.6435175 -0.26304638 0.7653179 2.1201148 -2.949478 -17.834627 -2.7797415 -4.053571 5.2413626 1.9628836 -10.185311 -5.674633 -2.8454206 7.8372617 4.6428905 6.6060767 -2.032341 17.94109 0.7285412 -3.137896 -20.136665 3.1443183 -4.999803 1.2697381 10.401434	Michaolide J is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, a macrocycle and a tertiary alcohol.
5246682	0.060608022 4.0717983 -2.7242968 -0.161856 0.58677006 -1.6098202 -3.382714 1.2238313 0.20729871 2.8566191 2.3573914 -4.5740676 0.94409204 2.4554296 0.9966309 -2.1094253 0.4955922 -1.1404724 -6.88863 1.2277601 -1.2591062 -1.0811172 -2.7176828 -1.0324851 -2.3058405 0.7357508 -2.7742534 1.4500885 0.44430083 -2.7142744 0.51102006 1.3417673 1.7559828 4.2558327 3.5991628 0.6326285 -1.2473732 0.95825565 3.67452 -2.7199154 -0.46957287 0.63888836 -1.342214 -1.1475108 -2.6692426 0.17721723 1.8528593 -1.3421804 0.29812565 0.9751495 1.3365908 -0.9530257 1.1652259 1.6098936 0.009970561 0.77328026 -0.33771005 -2.5453405 -2.5146627 -2.87159 -0.051544473 0.039170295 1.3852193 0.9141414 -2.6307902 -0.2964902 0.260746 2.4482377 -2.5763702 2.9603539 0.7821709 0.9005401 -4.8361793 -2.6104937 -1.0320908 0.93564886 -1.4226441 2.886167 3.1227226 3.696527 -0.19519055 -2.2514818 0.11764862 2.3485117 -1.0819435 0.37977847 0.027474336 0.33235645 1.7525833 -2.0945244 -2.149936 -2.7041214 -0.4029681 -0.57236624 -0.7138058 0.8418883 0.31848434 -1.5240358 -0.7327479 -0.14387287 1.3570629 -2.161402 -2.0559154 0.5448296 1.1879625 -0.6441705 3.1470206 0.58014226 0.41540492 0.1568926 -2.7317863 -0.34497538 -2.2130919 -1.740223 5.7496367 -0.6973906 2.2765138 0.25756276 2.610167 3.0621111 1.8954065 -2.2799037 -4.9715457 0.20146078 2.4308703 -0.8680947 5.9086933 1.6391001 -1.1866279 2.0089355 2.794363 0.057578523 -3.5342867 1.4914474 4.6663747 0.20286092 0.170228 0.22656308 3.4062269 1.7685921 0.0215038 -1.5140988 -0.079050675 2.5791419 2.5410595 -0.045591846 -2.7607017 3.8757603 -4.7641993 0.57203496 3.7429934 -0.07856028 -5.582039 -0.54150957 -2.5978916 0.7449108 3.610972 1.2449841 0.122877486 -3.6999009 1.8360502 -2.0173922 -3.2402058 -0.725485 2.0096529 -3.6170523 5.2579756 2.325814 1.6581023 -0.03770509 -1.1235989 -2.8877323 3.500269 -0.99460995 2.4512188 -0.48013252 0.7753143 -1.1514198 2.4003813 0.19909672 -0.08292149 -2.2648072 1.2079836 -3.6719794 3.8261921 -0.19110064 -1.2949655 0.8464598 2.2566438 -0.512907 5.5217443 0.29653385 -1.3521785 -0.09750703 -2.1554928 0.7357314 -1.2464459 -2.3397386 1.0192488 -2.1943865 1.815654 -3.1682048 1.9398427 0.8763507 0.4486789 1.1020666 0.029529471 -2.1929903 3.7155194 0.52318555 -1.4023858 5.762397 2.9336798 4.7856274 2.451401 3.1158695 1.3077035 4.4564075 -1.3189259 0.07379426 1.7395682 -9.920909 -1.6623888 1.1916295 -4.732018 -1.0606657 1.4004095 -5.8452883 1.219952 -1.4448088 -0.6462232 4.2058306 -0.010804981 -1.1834419 0.21520706 2.4654121 2.476459 -0.49300274 3.5203767 0.3047588 1.599048 -3.7136514 -1.3193407 1.3143909 -1.763025 -1.4735 1.7355007 -0.019593723 0.97985536 0.50848776 1.7279186 0.44796053 2.508078 2.931093 0.71076906 2.5683808 0.8589597 -4.552954 0.9576254 -3.2248328 -0.5639165 -0.45829815 -3.1570144 2.9961858 -0.6650954 -0.2735874 -0.19225398 2.2128148 1.2875084 2.8525634 -1.2939249 2.9818156 1.4740566 0.9342552 4.249076 -3.2869558 3.9123898 -0.5408111 -0.321659 -0.98822796 0.7194136 -3.1578138 0.7276574 1.5987755 1.2883054 -2.9647617 0.92176116 1.0704406 -0.94672513 -3.5619118 1.1140258 -2.0975275 1.3242003 -2.0549405 0.33577588 -2.469442 0.6849806 1.6470845 -2.5154722 -1.9487494	Melamine(1+) is an organic cation obtained by protonation of one of the three ring nitrogens of melamine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a xenobiotic metabolite. It is a conjugate acid of a melamine.
2422	-1.48929 9.526086 -0.8382739 -7.2010913 3.1703007 -4.978868 -8.745101 6.3634853 -4.0026855 5.6087804 7.686254 -9.768518 -0.10594937 8.480056 3.7645464 -5.2450886 0.23888087 -0.13002004 -11.965058 3.7504497 -9.167463 -2.7569656 -6.853858 -8.280626 -4.8495517 1.2967374 0.9090308 8.291925 -1.2729913 -6.702746 2.1051524 -0.9012262 0.56495535 4.8684945 5.275891 5.550431 2.073732 4.990498 1.0397365 -1.4445378 -2.319608 -0.77573615 -0.57889915 -2.483781 -7.3315115 -2.5580773 7.2291923 -0.8309658 0.872446 6.284389 7.36327 0.829775 4.6050286 4.8533115 0.58248186 -3.7448044 1.5257901 -3.6737723 -4.7383604 -3.2447114 -0.41344073 -2.9634795 3.7012956 3.3453457 -1.8265439 -0.17305733 0.50518894 0.97662157 -2.0164804 2.7687964 -1.580992 1.0631975 -7.3596444 0.40803295 -3.0727193 2.1580956 -3.499377 6.9569683 4.9106536 5.2991195 -1.1412485 -3.0118117 2.2634048 4.0310545 -1.4055302 -0.5674425 2.4725199 -0.7042767 9.504138 -5.867959 -3.1710637 -5.033748 1.9796959 -0.67044777 0.7400243 1.4220402 -1.0562071 0.77479696 -4.38423 3.0142548 -2.1476026 -0.9011361 -5.5302215 -0.44928095 1.6507069 -0.2882759 1.9795766 -0.27109995 1.2996463 6.1815543 -6.2073307 -4.637761 -7.8258023 -4.133145 7.4455457 -4.8834524 3.3497908 4.655562 3.0961866 9.39904 5.942752 -0.82491463 -9.586723 0.5182168 8.456584 -7.081609 12.500044 6.424999 -0.74750125 4.41728 8.083207 -1.0282826 -9.902971 4.9308987 7.9739676 1.6440972 -2.8268952 -4.053298 9.025585 6.4925966 -2.9875598 -2.5840354 0.3748722 8.073545 7.9671884 -8.755164 -4.850791 6.987554 -11.775858 1.5038278 9.513737 -3.938213 -13.353986 3.8870268 -3.1752434 -2.139956 5.488809 3.8592706 5.6507373 -8.112222 -2.240504 -2.8159215 -9.146515 -6.0896854 5.549235 -4.7061815 11.320621 5.0343537 -1.6465423 -1.4794172 -1.0487517 -3.5881758 7.9034276 -2.887666 3.599604 -4.3179665 4.518955 0.4628084 -6.1261325 -3.16641 5.826494 -1.8297067 0.10552427 0.030366592 7.5986176 1.4639934 -2.8985856 3.5099263 -1.2461433 -0.098117515 9.449792 -0.8438345 -3.44303 -3.9108372 -3.7087395 -1.604821 -1.9251767 -0.8776326 2.546901 -1.1830236 2.3008647 -7.5365863 3.3066878 6.1889014 -1.0677375 1.4517946 1.5154681 -3.8630404 8.255513 2.2783728 -0.58852565 7.0094085 3.9886484 5.0185575 2.7811875 5.0828333 -1.4162259 5.243165 -0.9086592 -2.4683244 2.1847267 -12.627035 -7.7703843 -0.6279301 -10.151083 0.6801818 5.945921 -4.2782335 1.8028276 -2.3112519 -3.0072217 6.7028875 -0.81952375 -4.2528973 0.16421622 1.5335907 2.690158 0.3645672 4.2061343 0.05010055 0.79814017 -5.5481377 -2.2259855 -2.5450354 2.234626 0.36552504 2.822172 -1.8485254 -3.629386 2.3959293 5.885504 4.728283 8.266438 -0.28652608 -4.476458 -0.86602354 3.9483197 -6.974888 -1.6912794 -6.320049 -1.2512074 -3.915901 -6.8699417 5.274366 -3.4314244 1.1137481 -0.18191522 2.622151 2.5040014 3.3764582 0.54039454 0.4396785 3.3425117 4.944283 13.415381 -4.3767443 5.7998977 1.1717857 1.1519284 -0.4673869 -4.694814 -5.4974627 -1.8840218 5.1117377 7.023098 -1.7765595 1.8721409 -1.7063816 3.6679215 -3.409396 3.9535537 2.156161 5.6185527 -5.15961 1.1827998 -6.455988 1.0316399 3.1842928 -2.0350792 2.19384	Bohemine is purine substituted on C-2, C-6 and N-9 with (3-hydroxypropyl)amino, benzylamino and isopropyl groups respectively; a synthetic, cell-permeable, cyclin-dependent kinase (CDK) inhibitor that is structurally similar to olomoucine and roscovitine. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor.
25243950	2.1655483 5.8473716 -0.7524971 -4.1085825 -1.7208159 -10.922597 -4.561937 2.872151 1.2788689 4.7239437 6.3019104 -5.427258 1.7072109 7.261815 4.7632456 -1.2621038 4.8372345 -1.0146525 -11.441202 7.626266 -4.9715347 -9.288902 -3.1340413 -6.9843974 -2.5991921 0.08887711 3.6893501 9.058909 -2.0330644 -4.451944 -0.85605335 -3.1989737 2.1647081 4.4343314 7.0435038 2.274043 2.1739147 4.6021857 0.9008217 2.1769435 -4.728289 3.614299 2.5674348 -3.0601196 0.5831256 -1.4333615 4.178271 -2.309686 -2.1209993 6.73567 8.737743 -1.2522604 2.7667875 2.4408863 3.0065637 0.86740756 -5.284772 0.3716437 -1.6574273 0.40689504 0.6958754 -2.656828 -2.2872555 3.4794347 -3.3735478 1.4178026 1.5721912 2.833982 0.07392318 -1.4763758 3.7826743 1.8862511 -4.872236 -0.21498877 -2.8987322 -5.0176663 -9.977733 8.33614 5.5970235 7.4852643 -2.271517 -5.705373 -0.47107834 1.4433724 1.3931634 -3.612891 -1.3104475 -1.2245107 7.8421535 -3.3598487 -0.77610487 -3.290115 0.020307057 2.884345 -0.62138885 -0.84464324 3.7682407 -0.8647275 -6.919865 -2.0097213 3.6729755 -5.5626407 -8.601034 -1.6392292 4.2773967 1.4163879 -1.2642535 -5.5465536 0.7749632 -0.13599858 -3.1809695 -0.7674641 -2.0015137 -1.4306514 8.538653 -4.3186045 1.5604751 2.3582137 4.768971 6.2236605 5.8980074 -2.6569028 -4.841838 -4.2115645 6.513588 -9.112964 8.286364 6.5158014 -5.341529 3.249052 3.5809019 2.225196 -9.620303 2.6578598 11.336528 5.1169066 0.76386225 -4.108939 7.2354655 8.323763 -1.3356855 0.14467403 -0.62207645 3.0199804 10.4649935 -8.256966 -3.0416932 4.3805175 -4.5783577 1.5519031 5.604322 -1.5596683 -10.397126 1.7750247 0.21656276 2.3102565 7.528172 2.6080062 4.454211 -5.347101 -8.42112 1.5621498 -1.2685158 -2.1653123 4.804176 -4.2557435 12.433165 5.084061 -6.504986 -2.565141 1.318669 4.865446 5.338219 1.5032836 0.6346119 0.10591737 4.742051 4.380589 -1.9824394 2.003619 4.0066547 -1.492122 -9.64387 -2.591883 1.9654552 -4.2382197 -5.573007 -0.63261366 -0.6804301 1.8327618 6.7915964 2.6209722 2.1395843 1.6493771 -3.501051 3.005895 6.6567473 -1.011917 0.48055294 0.6859095 -0.15761046 -6.184375 3.5811934 6.0987535 0.60452616 -0.45301145 2.38825 -2.646042 6.0048056 3.938151 -0.055015467 3.1761355 0.05171433 -1.9529077 2.2065134 1.6578943 -3.1700048 -1.4288666 1.7162005 -4.2432528 1.588324 -2.4273386 -6.5682163 3.0676723 -5.376416 -2.8454027 -0.35681123 1.1190758 0.69834983 -1.864815 4.6338296 7.0649586 2.3853078 -1.9581178 -2.6487565 -0.21426776 1.7194568 -1.0128152 -3.2039497 -3.9262981 -1.3104678 -4.020387 -3.1750963 0.1723518 2.8633926 -1.19962 -0.18945722 0.38780004 -2.6132421 -0.8658776 3.3111527 6.0055876 -1.3230278 2.1484315 -0.5028075 1.5247002 3.3683116 -7.2588797 0.6246027 -2.1232362 -2.0084157 -4.591218 -4.5476093 -0.8418734 -6.3369074 -0.21900342 2.4773934 1.4879342 2.9342036 1.456337 1.5678095 -0.8493321 1.4358444 8.370464 5.1452646 -0.3279652 3.192941 2.486247 1.8681251 0.12682694 -6.9746327 -2.9794853 -2.1013918 3.241104 4.391587 -6.015418 1.2207776 -2.0329273 4.318999 3.0804954 1.9557252 -1.1584686 7.667367 0.015491068 0.26099515 -7.8548765 2.701107 -3.5385277 4.116618 4.780183	5-[(E)-caffeoyl]shikimate is a hydroxy monocarboxylic acid anion that is the conjugate base of 5-[(E)-caffeoyl]shikimic acid. Major structure at pH 7.3 It has a role as a plant metabolite. It is a cyclohexenecarboxylate and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 5-[(E)-caffeoyl]shikimic acid.
121225504	-0.6643204 7.1726413 -4.217475 -1.4849123 -5.519812 -6.8270845 -6.2864814 0.7071688 1.6921847 5.2034845 2.9048722 -4.7670403 0.8588475 9.3705635 0.9200866 -1.1064774 6.5053473 -0.3430429 -11.934534 5.205876 -2.76127 -8.159686 -5.8008165 -4.7290773 -5.794535 0.30415353 1.226573 10.744963 -0.9775538 -5.0979557 0.44080317 -2.3058336 1.498177 5.9544153 6.51654 2.8083477 -0.0658914 3.3415167 -1.0298017 1.5950036 -3.9295976 4.0249853 3.5413232 -3.4996977 -1.6707491 -6.3081565 2.4380097 -2.025411 -1.2702094 5.7395473 8.44713 -1.9783576 2.9301376 2.5585597 3.0899608 2.2644331 -0.7768204 -1.0183685 -1.2533597 0.36532298 -0.026118904 -3.5743887 -4.364246 5.5241327 -2.8551116 2.3637917 4.2563767 6.516616 2.642236 0.32819554 1.3446757 3.2423584 -4.9934683 -0.17482004 0.68318015 -4.26446 -6.785247 8.931856 4.397145 6.039057 -3.9235706 -3.5262902 2.461859 3.7107415 2.4851737 -4.407186 2.1181846 -1.4796883 10.28339 -5.3633547 -1.2778206 0.06418528 0.26421794 2.7300093 -4.850407 1.9863372 3.305592 -0.28013664 -1.2636241 -2.1947265 2.799086 -7.4395337 -9.211583 -2.2244222 4.1931577 0.9254674 -0.84169376 -4.1686363 -3.1637216 3.1800249 -2.5850058 -0.3653695 -2.8939366 -3.6328998 5.6042495 -3.9306037 -0.71430373 0.84057534 4.820228 4.2970276 1.3084064 0.38539356 -4.2811894 -4.8534684 4.1896105 -8.545337 10.51927 3.5751288 -2.8176098 6.6216917 5.7192845 2.3831348 -8.131077 3.5239544 11.621564 4.0804176 3.2951922 2.695763 8.659204 8.722714 -2.3987272 -0.31107882 -3.7956147 4.4500723 5.4890504 -6.6830025 -3.5375757 4.6985707 -5.280974 -0.21970536 1.8271017 -2.0709555 -11.116648 2.2190943 1.0764449 -1.6356235 9.94583 3.7125394 3.5003219 -6.3080616 -7.798138 3.96078 -3.306899 -3.7875454 -0.85447484 -4.0325766 11.602087 4.587985 -6.588105 -2.3194177 0.055203438 2.98615 5.410044 1.196463 -3.1466725 -3.3583322 3.6806793 6.324065 -1.0008199 2.8880281 0.07032359 0.8255575 -9.504303 -2.1637335 1.2414423 -2.6263082 -3.6573272 3.6169815 2.1429687 -0.05508271 4.0321045 4.5228662 4.8278713 -0.7523276 -1.295824 0.12237486 5.629642 -1.1852323 1.3299026 1.8037126 -2.5888534 -5.058704 1.4907908 8.370289 0.6659678 1.9576132 2.4125302 -2.5039246 3.82634 3.9010015 1.9588647 1.9894652 2.7325711 -3.010633 2.0994391 2.3091254 -1.5215034 -1.0871713 1.6464088 -0.13918337 1.6096905 -4.6325336 -4.0490217 4.8078055 -5.7031474 -3.243009 1.677268 0.31753075 -1.15169 -2.269809 2.691457 3.2758226 2.750432 -3.128694 0.53734344 1.1016477 2.3240013 -1.5962842 -1.9749781 -3.8268604 -4.066888 -3.7605443 -6.085178 0.7409151 0.52832407 -5.1379924 2.6220474 0.8538452 -2.4670978 -4.640658 5.880831 2.8355896 -2.6775413 2.6493623 -0.9608761 2.2904463 5.041931 -4.5885196 0.4224547 0.18584794 -4.078245 -4.0058975 -3.2788718 -0.93654764 -5.6841006 -0.28569576 1.8971229 -0.11937693 1.2756133 1.0124267 -0.7752216 -0.62314606 0.96863323 5.904123 5.4124794 -0.9736658 -0.27882075 -0.33850664 -0.26596457 -1.8916926 -10.375743 -1.8916787 -0.72621167 3.052573 3.122406 -4.6156654 -3.8889618 -0.3791836 5.754852 1.7805645 0.5935203 -0.94283515 8.582483 -0.0070879757 0.55578 -8.118845 5.180936 -2.9433365 -0.7076745 6.8879833	11beta,13-dihydro-8-deoxylactucin 15-oxalate is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydro-8-deoxylactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid and a sesquiterpene lactone. It derives from an oxalic acid.
3038525	-1.7837801 10.020094 -6.730593 -3.6964827 5.3415027 -7.538748 -14.844978 3.3921213 -3.9072738 0.107429266 8.653462 -9.831921 -1.0554166 13.435209 2.4021719 -1.8014961 4.112501 1.1294359 -16.08988 7.680933 -8.848473 -2.878726 -0.6678493 -7.8014827 -0.39442772 -0.4249816 -1.4075227 7.2737265 0.8023246 -5.5798383 -1.8088732 -0.1850746 7.1947703 7.624596 -0.63616276 5.80767 6.9767523 2.5787647 1.0817572 -3.9876485 -4.328187 0.3378326 2.9716933 -6.189912 -4.942759 -3.958847 11.320372 -9.228068 -0.5302231 1.095749 8.379401 2.3195753 7.2468495 5.5103874 -2.4007943 2.2707355 -4.0903306 -9.458776 -7.9552937 -2.257466 -0.29157904 1.0536293 0.4013232 3.3513217 -3.6814356 1.9051065 0.11769597 3.2650015 -4.044221 7.4398127 0.77115357 3.452192 0.12046817 -1.623766 -4.0541086 -1.3880813 -1.5330299 7.4790897 13.242772 9.60198 4.870916 -5.15411 2.4268596 -0.61286813 -2.8550947 -2.428491 1.4969662 0.053415373 11.279076 -3.9895513 -5.639712 -10.5191145 1.3719867 0.64586717 0.27155268 4.0994678 -1.2541411 0.14315283 -9.746038 2.8473165 -0.70871186 -5.4420686 -7.4877515 -2.5126395 4.369589 2.1642342 1.6239628 -0.91560066 -0.6056001 4.289302 -3.3821735 -5.9167337 -3.8546815 -5.8477335 6.0688453 -6.8092904 4.334045 3.1042147 1.5450565 6.6121407 5.3427806 -6.797327 -9.904241 -1.8720765 8.475776 -4.3183575 9.908564 5.3358393 0.34466875 2.5970976 7.3356233 -0.3777522 -12.69689 5.1336417 13.07514 6.478948 -1.468587 -5.549657 2.3287213 7.83984 0.19427407 0.10076341 1.5788286 4.807578 10.69317 -10.438619 -5.0578876 5.405924 -10.958876 1.5472846 11.579073 -6.394529 -14.286897 2.8941877 -2.7085176 -2.209423 8.134567 1.306351 -3.1001685 -9.937319 0.5800406 -2.2201893 -8.044502 -2.5945692 4.5211387 -9.049201 16.985126 3.4428644 -3.2699754 -3.669269 -3.7844164 -6.1450386 14.010655 -4.2082253 8.27364 -6.6830397 4.744358 -5.8788705 -4.214552 4.2485194 10.973021 1.0875701 -4.0231338 -5.7641816 9.22982 0.026840791 -11.295528 4.4014173 -1.0025433 -0.71133363 14.266433 -2.6340177 -2.6955261 -5.6827636 -7.0850744 -4.726204 1.1032125 -5.4698014 -1.9313805 -1.0449066 6.4003205 -11.87162 1.9315586 1.6756988 0.067906335 4.304577 -1.906473 -5.3025503 11.142395 1.511518 -3.525692 13.233884 6.295915 7.3605614 8.92671 4.6229835 -3.0686858 4.329471 -6.804093 -2.7117774 6.3170424 -16.766527 -9.58113 -4.9636674 -9.07521 -1.0188683 8.814584 -10.236542 5.562569 -6.6418295 5.8481245 14.438377 4.255711 -3.7906854 -3.102088 2.667739 -1.6686593 3.4203491 3.1216917 1.1930275 1.0572507 -10.669984 -6.5861297 4.941861 -1.6885026 -3.551534 9.061815 2.949947 -7.847906 -0.33489752 4.3274827 9.337442 9.093498 -3.6246805 -8.65783 -1.5726285 6.2122407 -6.2322693 2.351593 -10.595053 -1.4659487 -2.7196114 -8.041946 7.574776 -10.1300335 -2.342942 -2.2564309 0.7976775 0.8619108 5.9439483 5.912476 -1.8396666 4.101395 11.4720545 17.722528 -8.57213 5.218006 6.158202 -2.7671008 -2.067457 -10.922356 -9.247301 -6.5449944 9.775127 3.0531383 -1.1584936 4.875107 -3.778099 3.307278 -3.0641925 2.4995997 4.533409 8.2924385 -6.027608 6.0351944 -5.11224 3.4756207 7.0212874 0.5072047 4.635598	VX-745 is a member of the class of pyrimidopyridazines that is 6H-pyrimido[1,6-b]pyridazin-6-one substituted at positions 2 and 5 by (2,4-difluorophenyl)sulfanyl and 2,6-dichlorophenyl groups respectively It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an anti-inflammatory drug and an apoptosis inducer. It is a pyrimidopyridazine, a difluorobenzene, a dichlorobenzene and an aryl sulfide.
5068715	-1.5628079 10.1564865 -7.845734 -5.120546 6.1862283 -21.461216 -17.85986 9.915357 -12.384787 15.890798 20.169273 -18.580944 0.0076236203 16.341934 17.568182 -12.453264 0.37113556 1.7341601 -23.357513 8.269447 -18.52246 -8.929721 0.7862017 -12.484549 5.05764 -0.97423255 -3.2119765 13.7671385 -10.096794 -13.726888 -7.211731 -5.7634335 -0.002632618 11.154511 -2.2348034 11.313814 -0.14196682 12.088303 0.024021529 -2.8853862 -5.40095 0.0018049031 7.909916 -8.780366 -6.04917 -2.3131208 21.44858 -12.24958 -9.711805 13.056975 17.929901 2.8766193 16.226587 12.580813 -3.998251 2.5685189 -11.765625 -10.235795 -12.955706 -2.5884376 7.672619 -3.8424556 -4.1548557 -1.61582 -5.0770135 5.390406 3.7880664 1.9492956 -2.256478 6.215009 3.6993632 -4.9306846 -4.937816 3.0396817 -7.0011845 -8.831647 -9.135446 15.43687 21.776648 16.10715 10.504461 -9.840265 -1.3620384 2.3450332 -0.96554965 -3.6662722 -0.7154043 1.4995869 17.431793 -2.1169508 2.2202425 -10.076358 -6.5245376 -0.7751704 1.8210691 5.3455133 10.748316 -4.6499662 -13.848137 4.2908645 -14.862098 -6.5154257 -15.215703 0.14816898 6.9993525 1.5707736 -0.7249256 -14.09698 6.2616467 5.927181 -23.312525 -4.524126 -8.916165 -7.588138 12.069692 1.6617589 9.756371 3.5759456 -3.1342885 20.959717 13.687645 -6.67266 -13.247126 -11.389892 21.37019 -14.002291 14.164395 10.291905 2.838529 9.144722 16.230698 -3.9670758 -13.171318 5.1830215 8.933022 8.092702 4.093168 -14.877201 2.3990178 9.644535 -10.995989 -1.3182439 -0.33218038 3.113861 25.12685 -8.019252 -5.105418 4.8118544 -9.963367 0.72861254 22.281122 -21.017242 -18.40169 -1.9767369 -7.6735334 -2.2244005 8.426927 -2.418632 2.302214 -8.336053 0.16292804 -1.7739426 -14.213788 0.28810376 18.057478 -7.336705 18.74263 8.078738 -14.2864895 -7.0247555 9.249301 3.1716642 15.347328 -0.17791696 9.07818 -5.2169724 17.837498 5.8876348 -14.4106655 -0.24393918 15.367301 12.392783 -14.541528 -7.060104 8.056573 4.783949 -18.037565 14.405834 -0.96485174 2.3234103 16.511501 3.4427586 1.1207414 2.2126179 -13.54921 -11.016023 12.55365 4.664025 -3.5036936 -1.8328424 -3.8101559 -33.30703 7.062674 10.114623 2.8957238 5.758954 2.1253052 -4.012636 13.74864 13.210251 -13.348426 20.945515 6.183402 3.515412 13.512259 0.4738168 -4.6446676 3.3427951 -5.9136515 -10.678224 0.42170116 -20.624252 -19.183119 -4.8582945 -12.51033 -4.5050592 18.44375 -4.2112103 10.519763 -7.415239 7.950983 28.216866 4.8428283 -5.942753 -3.0008721 4.338767 -1.1895462 0.11068238 1.2360553 -5.9171357 1.7396455 -10.554085 -6.8752875 3.4522426 -9.480692 -4.68979 17.514322 -2.7475746 -13.073274 4.8061347 2.1165032 16.847221 13.125073 -0.23293953 -14.124008 -3.0558274 8.172964 -4.9913588 1.6840096 -18.159775 4.1754456 -8.440143 -8.072106 9.847414 -13.011285 -5.1026664 -4.383855 3.878846 2.6494823 17.05694 5.8239503 -5.912527 2.8432953 23.51257 26.706158 -12.491156 8.860941 11.383373 10.102856 -5.517353 -18.362053 -17.06129 -9.919345 21.034346 20.454094 -8.847213 16.806103 -4.129128 14.802183 2.3675716 10.942995 2.4676168 16.307095 -5.758029 5.7535944 -8.486445 5.9909654 4.4950275 7.1054287 10.80518	Fast green FCF(2-) is an organosulfonate oxoanion obtained by the removal of three protons from Fast green FCF(1+). It is a conjugate base of a Fast green FCF(1+).
123131551	-0.89374757 1.6515391 0.24879283 -2.4595673 1.7261251 -4.8747234 0.3557094 2.1165817 -4.5575757 4.000395 2.1882894 -5.972245 1.0938171 -0.8493713 1.0514864 -1.2909168 -0.3217714 -0.06918231 -6.6918273 2.273311 -5.336069 -3.657211 -2.10888 -8.674029 -1.5229173 6.572172 0.29455465 5.8754253 -2.290302 -5.437964 -1.4704639 -1.4798362 -0.56662613 6.231355 4.630592 3.1451545 -5.507096 8.12111 0.48862115 6.1211257 -1.6385968 -4.8059278 -0.5899608 0.63251495 -5.386619 0.75907785 -0.17485932 0.84832186 -1.3055639 4.2539783 3.1876879 0.6292307 3.2567153 3.928162 5.179081 -2.161977 1.6859633 0.98710155 -0.06654112 -2.101401 -3.0889127 -6.2133293 2.9988973 8.222068 -0.5832883 0.7215045 0.3250324 0.20160443 -0.62223214 -0.52510357 0.96627676 1.1249872 -4.7759957 2.1425514 -2.1694806 -1.456443 -1.3369895 0.27102417 1.0993012 0.32332128 -4.5718107 0.09470405 -1.0116628 4.6139097 2.1490057 -1.9246658 0.8434473 3.274356 4.5776997 -0.6479283 0.8392267 3.6116276 1.7229881 1.2991655 -0.8803268 -0.4384946 -1.0639203 -1.5767146 2.6760983 3.1723206 2.4560387 2.3882139 -2.2745507 -0.47905436 -2.7146134 1.207808 -0.7841097 2.9981318 0.3482843 6.3160505 -3.596697 0.7666933 -5.612707 -1.0393689 -1.521586 -2.117214 0.41707027 3.1393387 2.8880236 5.894901 4.4289913 3.2476335 -3.3812423 -1.2707745 1.7498107 -6.5836644 6.3313417 5.1133666 -1.4111505 2.8001764 7.2886214 -2.5643702 -4.1671486 4.78299 3.4416926 -0.6517418 0.63533896 0.73344445 8.770424 -0.65598035 -4.598588 0.368797 1.2174435 4.4148684 6.8181124 -6.895433 -1.9614145 4.9897633 -4.8315067 1.1826769 0.2534766 -1.1455228 -4.5826015 2.8317528 -2.1822317 -0.6079335 4.1197224 4.1795835 7.0822935 -1.1152644 -6.507125 1.8122686 -3.504243 -4.29508 2.6646929 -1.0316861 5.3585978 6.981987 -2.7711918 2.9727345 0.22054896 3.6741343 -0.08868514 1.8494611 -0.24156001 -2.7498937 9.252269 4.527891 -8.078973 -7.415054 2.8937597 -1.1387618 -3.5947793 0.7081598 5.132554 2.5469198 -3.8012483 0.19306728 3.535239 4.276555 4.331253 6.6720605 -0.26699656 -2.003483 -1.3372234 1.4011023 1.0333607 2.78018 3.057889 -0.6479281 -3.8172767 -2.06531 2.2370636 2.9294527 -0.70477915 -4.352379 1.9457461 0.9643812 0.84270334 0.8341885 -1.8555071 2.0633192 3.3168087 -3.3469226 4.190312 0.66356146 -5.7355633 0.34234223 4.886838 -1.9700891 -2.2236757 2.4317708 -2.8779023 3.8368456 -11.003152 0.11119996 -2.0375106 1.1351652 -2.9902632 3.589726 1.2096957 2.5000799 -4.8238673 -2.426257 1.0323713 1.7634333 4.4023457 -0.44708017 -1.2077925 0.5212022 -0.13204111 1.0712489 1.9679617 -1.3593132 0.325128 -1.0461241 2.3981683 -2.6248934 -3.8354998 2.2843263 4.563299 -0.53481233 -1.3806676 4.163308 -0.47071317 -1.3419207 4.7823763 -5.565488 -2.329818 -0.4289349 2.0320723 -3.651754 -1.6835716 -3.5389795 2.4086783 1.4662321 5.1697054 -2.6078248 6.5131135 -1.0902936 -2.7612312 -1.6294494 3.20258 3.4950752 3.966745 2.8387835 -2.4159436 -2.686554 1.6632123 -4.744008 -4.1304445 -2.1436355 -1.3951151 -0.16693214 5.152665 1.4972876 1.6782984 -0.036209054 3.8425417 2.8730867 6.695713 0.012071975 2.7033582 -1.8951945 -0.0629441 -4.5059514 2.4513144 1.3895452 5.796239 1.0773164	N,N-dihydroxy-L-pentahomomethionine is an N,N-dihydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxypentahomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-pentahomomethioninate.
3081385	0.051670402 7.680806 -3.919085 2.1213326 0.5311525 -9.95187 -4.9410315 3.1896544 6.7610846 1.124051 3.75189 -5.3951592 -3.7125747 12.122816 1.0248399 -3.299723 2.7315984 0.30723196 -13.691724 5.7805333 -4.3605485 -5.7921352 -11.288429 -2.2334392 -5.1698685 1.1095152 -1.8670267 3.6894042 1.6860011 -5.155921 2.5399368 -3.1872118 4.8141217 6.352478 10.510898 -0.20614135 2.0528927 3.3318052 -0.5292 -5.123529 -4.533779 1.8804777 1.8352965 0.29335773 -5.468021 -1.3246135 3.7137442 0.68240714 -2.3632205 4.0180993 8.433494 -3.4046304 4.1353836 4.5348425 4.0981116 -1.6454035 -3.192989 -1.0385709 -4.912553 0.37599277 2.4613264 -3.0019503 0.8303033 6.0399046 -4.2333064 -0.38120794 2.6551664 5.604528 0.9698778 -4.151384 2.5334053 0.40450704 -1.7606779 0.837266 0.13370591 -0.07035911 -6.2138853 4.7341633 3.1165009 2.3184288 -3.5722034 -6.9766707 2.979606 3.8973432 -3.550193 -2.5737119 6.0867705 1.0385149 3.4361167 -4.047548 -0.13515453 -2.4374213 1.6974436 -0.28159687 -5.9282384 -1.5441673 3.0763724 -2.8671556 -0.92319274 -2.232031 2.06752 1.0730819 -10.545208 -1.445732 8.404201 2.2824903 3.5843496 1.104699 -0.21660732 3.0416532 -3.1352677 -1.3106356 1.6463735 -2.0750675 10.430485 -4.1220703 -1.667829 -0.6491673 9.891145 6.376868 5.301638 0.2914601 -9.526797 -3.7781835 6.705791 -8.934566 10.2425585 4.475358 -2.4975195 6.138465 -0.8340441 3.4883811 -8.049821 5.666521 15.122764 1.4750941 6.9615426 0.7338414 7.2583785 9.543521 4.8511353 -3.527931 6.5183864 5.4533987 8.701446 2.217612 -2.151066 10.232466 -8.1727085 -2.6237302 5.4302278 1.3457344 -9.8092985 -0.9846011 1.4961498 0.628503 8.892195 3.3842099 3.9984317 -4.4135265 -6.1915827 -0.88976145 -8.468775 -1.4695288 3.6599457 -5.6771 14.848113 3.9430504 -6.9700356 -3.6073847 1.4585098 0.57443017 5.88282 -4.689677 -0.3261121 -1.0082355 6.061988 1.8916596 1.7033775 5.954319 -4.373481 0.28226295 -5.1689944 -0.70202875 2.6704082 -2.842618 0.7551048 -4.091629 3.6541421 -4.480279 7.352769 -1.0262331 -1.0689228 1.9359574 -3.7059112 4.568376 1.752977 -2.6108809 0.6966368 -0.28174102 0.6032773 -2.3694615 1.594508 7.691461 5.762175 1.1548922 3.0956695 -4.9513087 3.3766766 2.4250875 3.276841 -0.14980777 -2.039465 0.14108199 -0.39559752 4.119342 1.6015353 2.7417967 0.25790426 -4.8520293 -0.47720188 -10.497907 -3.6411085 1.0167215 -2.3854575 -5.1764894 -4.0229897 -4.8850465 0.3824296 -2.7110577 -0.005633816 1.0893614 2.4570248 6.3874598 -2.1066217 -2.0370429 3.6011128 2.200114 -4.1459627 -2.3411639 2.329892 -9.181183 -8.739296 -0.075250134 2.9660878 -1.9043202 5.5471106 -2.530315 -4.5473056 -3.159961 9.324573 3.7483883 1.7720498 5.386017 2.3330848 5.4560013 2.686899 -8.719691 -5.6069055 -1.2732986 -3.6132724 -1.5915335 -2.653171 1.9662273 -3.9393346 -3.9592159 1.2463801 0.6346443 4.5428624 1.0030131 1.7930433 -0.20680505 1.9672172 2.0747392 10.38122 4.283096 4.9385934 0.25727016 -2.3329759 2.6852224 -1.7871145 -5.213825 -2.0669866 2.9053278 4.31338 -5.812714 -8.148908 -5.499771 5.1205153 1.3899362 0.8047674 -2.3896365 11.641895 -3.760704 2.0917673 -6.5612297 -0.4386234 -4.4773703 2.6650696 1.5613467	3',5'-cyclic UMP is a 3',5'-cyclic pyrimidine nucleotide having uridine as the nucleobase. It has a role as a signalling molecule, a mammalian metabolite and a bacterial metabolite.
25058085	2.1281605 6.858051 -1.7199649 -1.5988837 -4.596869 -7.2363424 -8.041104 -3.479243 2.0384035 1.7842721 8.675309 -8.057118 1.5371747 12.384743 3.1697676 1.2944986 10.208212 2.5224347 -10.366529 6.731127 -0.9909078 -3.5812175 -3.5628288 -4.3597727 -3.8145235 -2.567206 -1.0293152 11.087237 -4.331574 -4.3862305 2.25999 -3.7428498 1.4624915 8.422785 4.5731034 1.408181 -1.0902479 5.549532 -0.9900586 -1.7675248 -3.5090966 3.296457 3.5443776 -7.9521265 1.9670093 -6.468051 3.1579719 -3.2164829 0.44531024 3.6947012 8.61875 -5.4563127 2.8991296 4.198005 -0.77917516 3.4055147 -4.2491612 -0.023546502 -4.426833 -1.6633444 1.1007144 -3.861488 -5.7956305 11.618297 -0.6794265 -4.6422076 2.128614 4.2879624 1.4388626 1.7669556 -1.5458322 0.2756886 -3.851318 -0.05734071 2.171341 -4.0400734 -6.674467 14.25593 9.290436 12.158209 0.07305007 -5.900512 -1.398649 7.754694 1.4805715 -5.0992775 0.1993281 -3.0011244 13.463427 -5.2887106 -0.40748644 -0.30461586 -2.0038064 2.1558144 -2.264923 6.944802 1.0909415 1.9736133 -3.3299294 -1.1347537 -0.07498613 -9.365383 -9.86034 -0.81192553 5.4648747 3.696025 2.1620138 -12.38945 -2.5238862 6.472157 -2.6141253 -1.3566222 -3.196456 -0.2942173 12.221462 -2.5060983 -0.32661384 -1.6911237 4.85654 5.083171 3.4966416 -0.30942822 -8.317242 -1.3978335 11.435975 -12.69397 11.309497 3.6243126 0.7512752 7.355033 2.5103989 -1.402971 -12.386261 4.963919 13.015461 5.268443 1.9240947 1.4613359 6.8340125 11.109469 -5.1450605 -2.6935165 -1.2801067 0.51921505 7.4134088 -5.1892915 -6.370142 5.780347 -3.6560624 1.8221369 2.8944287 1.5698255 -14.203753 1.963042 0.17357951 1.9920609 7.053827 3.7005975 5.0271277 -5.6746078 -6.872521 0.099973805 -8.7996235 -2.477243 2.358631 -4.330443 14.83807 6.970343 -8.883586 -4.6603603 0.66858214 5.1845293 6.0601153 -1.8897473 0.44925606 -1.3574837 3.9231193 8.202894 -4.287664 4.9006114 -0.56295145 -0.12902024 -8.548424 -3.773385 5.470094 -5.892604 -7.6085315 6.948531 1.0651432 2.8459156 7.12134 1.607295 2.739265 -2.2539814 -3.092451 1.1194093 7.946171 -3.7725077 1.458439 1.5209093 2.8673055 -4.2205043 3.3198857 6.993586 3.9230044 3.207817 4.3226404 -2.368298 3.8490648 6.69589 -0.19796908 2.262299 -0.0677958 -4.0829144 5.0226135 0.33535317 -0.361056 0.90769935 0.75949943 0.70223355 7.239181 -10.97752 -3.8686576 -1.4336951 -8.64503 -7.557094 3.6855636 -3.692813 2.0373707 -2.2747262 5.288627 7.1336226 2.5444174 -3.1886013 0.25953615 2.9933922 1.0019855 1.735042 -2.2175508 -4.0672965 0.78124964 -5.6865983 -6.2380896 1.310694 -3.114668 -4.9224806 2.597758 2.853264 -3.381559 -0.64173615 6.1620374 5.305538 1.767616 -2.0072737 -1.8126881 3.961465 0.87184536 -7.295539 1.8428307 -4.2183166 -2.9609432 -4.0263324 -6.8184876 1.5312302 -6.6245313 -2.2084894 -1.307697 0.42357314 3.9020538 2.4451096 3.3774657 -5.400182 -0.5658505 11.64149 9.411923 -3.472336 2.3650942 4.5253363 -2.2790716 -3.697595 -13.35312 -6.525742 -9.292881 5.588005 7.02727 -5.1768255 -0.7366619 -0.66905195 7.1123466 -1.8128107 1.9492629 0.40219423 15.453346 -1.4382904 2.0385509 -8.500065 2.1106904 -5.3269634 1.2813684 8.852689	Jerantinine D is an indole alkaloid that is jerantinine C substituted by an epoxy group across positions 14 and 15. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a lactam, an epoxide, a member of phenols, a methyl ester and an organic heterohexacyclic compound. It derives from a jerantinine C.
183614	1.5619893 3.4552255 -1.7201352 -0.20964165 -2.0640204 -1.6851337 -8.902413 -0.84127223 -3.720462 5.5932236 2.4676657 -3.783712 5.463298 -0.9990222 -2.501133 -6.43203 3.3213482 5.0670505 -14.417267 2.5371313 2.8914547 1.797009 -3.2897513 -9.168209 -4.283712 4.269299 -1.6926018 8.281699 -6.0897374 -10.568202 -0.56819063 -2.251026 -2.2318597 8.957223 8.604391 0.991823 -3.9984605 10.384478 1.8749506 -0.070289314 -1.1258433 -5.785456 0.5142556 -2.0938141 -10.129054 -2.6383665 -0.7277375 1.640897 -3.8240488 0.8574593 8.468771 2.7289493 4.463799 7.5355535 -1.345062 -2.9174564 2.9073954 -0.3690882 1.2097347 -5.4494286 -2.7642505 -9.425855 0.33043784 13.104865 2.7903905 1.7936225 1.9698029 -2.674604 1.1280802 0.46564752 3.777855 4.2224317 -4.5916834 2.256185 -6.7850256 1.9807258 -2.5727668 3.0009298 2.2358108 6.675084 -2.0807173 -0.42627698 -0.3772804 15.503804 -3.092485 -3.759853 2.8992462 1.5345788 8.731211 -3.5279794 0.4310025 -2.285903 0.1681073 -0.92946327 0.24604449 0.8762495 1.139972 -3.521005 1.0061703 6.8340507 5.2683067 4.5907984 -2.100243 -0.36133552 -6.6016107 5.3768935 1.9704882 0.8969807 -1.532315 7.8736606 -3.3640544 2.0812764 -6.0691485 -6.46579 0.89204997 2.968112 -3.3224761 4.9158416 3.5240648 7.0475507 7.1771154 -2.1150775 -1.4683273 -0.33674735 4.0479927 -7.842633 7.2824 7.1170163 0.571332 5.0495524 5.738137 -8.675517 -1.3279849 -0.4070249 4.4112716 -4.1952944 1.3625407 0.90007555 8.235613 -0.06580186 -2.2463198 1.9482604 8.429022 2.3208222 7.1135416 -7.612471 -9.452299 7.90394 -6.0114307 -0.82394284 0.43019754 -4.894894 -2.5373874 3.684068 0.88528776 2.7529147 -2.1041868 10.021893 5.9975896 3.7917173 -4.598903 2.526292 -0.43332344 -2.0924942 3.427875 -1.7083774 5.1643133 6.5625854 -0.015465036 1.586418 -1.7386775 6.9056554 1.2052901 -4.751989 1.4781089 -1.8444887 11.850111 -0.39850575 -10.285551 -8.1127405 0.14512555 1.5218997 -0.24798463 0.17236137 4.8711114 5.953757 -5.81781 0.84409404 5.1200323 6.736443 8.237462 7.206399 -4.7504163 -2.9957335 -0.15378864 1.7242188 1.8354127 6.2305617 9.767309 -2.1428833 -0.8614825 1.2639035 2.4450874 0.080926806 2.7021227 -5.4940815 -0.6100046 -2.7907991 2.725388 -3.1154747 -2.2166743 5.9740515 3.7856705 -5.491423 5.805942 1.8638403 -4.4486494 3.4067576 8.920072 -0.011005614 -0.5383 1.8520162 -1.182697 1.2239816 -10.630537 3.9204729 -4.1258655 -0.96597826 -4.5713 8.271812 -0.58214647 5.6140504 -4.0341253 -1.6125145 1.0072154 0.73409456 5.9849086 0.9526893 -6.248426 -3.3102021 2.7402534 -5.256613 2.7312725 -2.7337148 -0.97304523 0.44640702 2.6802807 -5.217816 -5.638206 4.5093822 3.1556501 -0.4438409 3.227212 4.3921227 2.7640274 -1.409251 7.2106395 -6.07179 -3.8588617 -5.079898 1.1771502 -2.0013354 -3.095603 -5.694392 3.6746042 -2.0704036 5.725292 -2.4213805 5.5397687 -5.538143 -3.0329397 -2.5779953 1.2882813 10.728707 6.2133985 5.1847544 -1.1922792 6.5092316 2.6392236 -5.199833 -6.1366477 -4.1201344 -4.8381543 -1.1105181 6.355316 4.901512 -2.6804543 -2.5852125 5.209912 4.360365 7.2804627 5.2505565 9.805899 -2.1608799 2.5818498 -6.8348675 1.7494403 2.9079475 5.933588 4.5687666	Minquartynoic acid is a straight-chain, C18 polyunsaturated fatty acid having four conjugated C#C bonds at positions 9, 11, 13 and 15 as well as an (S)-hydroxy group at position 17. It has a role as an antimalarial, an antineoplastic agent and an antiviral agent. It is a tetrayne, a long-chain fatty acid, an acetylenic fatty acid, a straight-chain fatty acid and a hydroxy polyunsaturated fatty acid.
11453544	8.813842 8.028827 -2.6259506 -1.8233051 -4.0151415 -1.4425545 -4.6987953 -0.43286026 1.5032164 11.226084 9.730977 -11.374136 -4.845586 16.328865 2.2746372 -0.52223825 20.722784 -4.3308377 -10.897749 4.3453736 -4.665937 -13.421463 -9.487944 0.15430567 -10.7682085 6.051423 -0.6073658 20.404331 1.4002175 -6.7587423 2.185638 2.85682 -2.9505706 7.681592 14.221859 -3.4339328 -3.575903 5.3947134 -5.7476797 -1.1616981 -8.172086 2.2217185 16.65655 -6.0346017 -4.9806447 -3.902985 0.83466494 -1.2899929 -0.779986 5.701454 6.016735 -5.732535 6.508652 1.5758829 3.336413 13.505982 -0.41213304 10.192641 -1.4903502 -0.6478903 9.41862 -8.563792 -4.228154 15.188304 -2.8709605 -4.6534815 4.404211 7.5176244 3.769158 -6.8553658 -6.600248 2.1954439 -9.406709 -3.0405962 7.3841915 -6.7471695 -0.6617868 13.264069 6.230864 5.2267513 -4.452884 -2.0221488 -2.8201482 11.291846 4.1836023 -5.4402847 5.367295 -7.130519 14.429915 -6.395915 5.101761 -0.3450666 -4.7103987 2.0185764 -2.5800147 4.9412518 0.22405168 4.725759 -5.8328295 -2.242982 5.0322914 -14.373129 -9.517222 3.3279138 7.178982 8.384439 -8.635601 -9.910715 -3.5351586 13.092641 -9.983406 7.2129126 4.305293 -1.1330826 7.566061 -8.673019 -0.11353336 -5.6787686 8.872256 11.752515 3.6501527 5.336567 -4.687987 -3.5300035 9.596757 -14.484119 10.54441 1.2768717 -5.3514476 11.242104 1.6928812 -1.2875777 -12.43901 2.3992825 12.258299 5.595311 5.9819913 6.7191467 13.043018 9.9487 -9.5697 -1.8981436 2.0167525 7.897021 1.9411607 -6.5595827 -9.190538 8.12368 -8.795604 -0.6973248 -7.6940393 -2.240359 -10.41968 4.7465005 6.527442 -2.7021265 6.464991 8.677054 10.230488 -7.8949504 -5.986709 4.3479137 -6.8024645 -6.8704567 -15.251379 1.4622247 11.609153 2.7764416 -5.4762754 -4.9200525 -1.5734098 7.238695 0.49925482 1.3459399 -4.1807375 -6.6318107 -3.6407363 8.463288 -1.4312906 3.699638 -3.5935295 6.9815817 -6.674802 -1.758248 9.0744915 -1.4636008 -8.834584 0.5619054 6.408216 4.2704196 11.644823 7.6695676 4.319554 -8.277359 3.133235 2.1339197 8.655324 -0.8432311 3.6125326 5.4392686 3.9804397 1.0768943 7.5076523 10.937318 2.215924 1.0457798 5.709629 -0.921273 3.663294 6.8983865 0.2719226 2.1733305 -7.1860695 -11.478045 3.8372202 1.7699142 0.026417866 -5.5850086 2.4598906 2.2243528 8.53997 -5.617962 -6.2175574 1.2034858 -2.5687203 -10.099795 -5.6582203 0.7802468 -0.3745649 8.542043 -1.0366513 -0.28461754 5.015705 -5.9125085 1.0562338 4.691842 9.488429 -1.7919059 -2.4284606 -13.853341 -6.4488716 -0.2560145 -7.302329 2.552857 -8.609499 -2.3036335 -0.268222 7.165977 -3.0709908 -5.505742 2.3959224 4.1395574 -6.030019 4.086244 2.3452635 13.813778 10.00163 -7.302511 0.8896748 -1.5352454 -11.383734 1.3753653 -7.635149 -1.8473748 -7.263313 -4.8204613 4.056835 -1.4513502 7.2073812 -4.0945687 -3.4744682 -1.1148239 -3.6892614 10.2702675 6.806638 -1.2209541 -2.2796268 2.3886235 -2.5773318 -9.775124 -14.940017 -5.61502 -0.7532243 -1.0477858 -2.1480348 -8.331889 -16.671623 -2.4888115 13.47788 4.808169 3.697837 -3.389925 17.896341 7.444437 -5.1988997 -16.664312 4.544704 -4.2781897 0.8854883 10.52168	Alpha-onocerin is a triterpenoid that is ethane in which each carbon has been substituted by a (1R,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl group. It has a role as a plant metabolite. It is a triterpenoid, a secondary alcohol, a diol and an olefinic compound.
6950574	-1.3729688 2.7501004 -1.3358964 -2.6414804 0.2069835 -4.6239557 -2.1878235 2.2649174 -2.657131 0.96161073 3.073594 -4.38936 0.973501 2.659398 1.3045335 -1.3198624 0.51484746 0.31115097 -6.9191985 3.2517846 -3.5281746 -2.9266903 -0.75527036 -3.9869208 0.43846217 0.17490473 -0.2609613 2.6544685 -1.6598984 -2.8191743 -0.58041644 -1.2508607 2.4366517 1.8240237 0.41518286 2.3751729 0.6698589 1.8174795 0.29961306 1.9615097 -2.4461927 0.82219696 0.7768542 -2.0982513 -3.3655508 -0.58725053 2.5211198 -0.24851322 -1.6288854 3.0910592 3.4755902 1.1159589 0.322885 1.8285075 -0.32751042 0.088761196 -1.4912544 -1.8677784 -2.0703356 -1.0695173 -1.5219258 -1.6373287 1.8995848 2.5124612 -2.153802 2.229598 0.3967533 0.764747 -1.268445 2.594251 0.84492326 2.5680132 -2.0359304 0.11444214 -1.46684 -0.9946964 -1.9771355 2.860249 1.9204962 4.3255644 -0.83670324 -2.022248 0.35148054 0.61749023 0.12617329 -1.7230449 0.8767228 -0.024582058 3.9383519 -0.26954705 -0.27192226 -2.5890079 -0.4646118 1.4331906 0.12599458 1.2140903 -0.09426856 0.043169726 -4.6725535 -0.19013467 0.6323963 -0.79569685 -3.385376 -2.4057062 1.4596133 -0.44988143 0.07589221 -1.310575 0.643951 -0.82646286 -0.94215655 -3.1866434 -2.9489431 -0.81412935 2.2115784 -2.0570574 3.2480917 1.1719395 1.1081587 3.5786176 0.08355968 0.06874293 -4.001957 -0.46537554 3.341032 -2.902089 2.4616387 3.9893162 -0.31088185 -0.33897424 4.4681582 1.0611635 -4.1835003 1.1393614 4.630089 1.6507622 -2.0457723 -2.0988212 3.7273045 1.3468529 -1.166925 0.42235315 0.2751572 3.12415 6.958756 -5.3804016 -1.4217734 1.3983669 -3.7899034 1.4505368 4.845353 -2.8925443 -7.032046 1.6412303 -1.3337507 1.7033743 3.9515858 1.3560281 0.92816126 -3.409081 -2.23439 -0.24622764 -1.303708 -3.0890183 2.4301288 -2.8688052 7.6153703 2.4761024 -1.124001 -1.5974823 -1.0475354 1.0108135 3.424024 -0.6426206 0.99155295 -1.8908617 5.863936 1.0893772 -4.6904984 -2.9604647 4.896505 -1.7257853 -4.976338 -0.7551583 3.8803194 1.5423802 -3.6417627 0.48886803 0.3212589 1.0923301 4.427164 1.2378501 0.9622584 -2.8100936 -3.6180544 0.30940205 1.3600923 0.32732546 -0.2543717 -1.7506953 -1.4915366 -4.908516 1.2156291 1.1984558 0.35627759 -0.55724096 1.4024572 -0.9539083 4.1700153 1.8773613 0.33366752 3.537577 0.19314429 0.6530179 2.4091733 0.6269131 -3.2820048 1.4901534 2.0909922 -2.0616343 0.057812437 -1.9610269 -3.3020542 0.8133851 -6.0167975 0.296363 0.7985094 -0.38799354 -1.2511917 -0.043508433 1.3448744 5.163142 -0.54990745 -1.6232467 -0.98916984 0.32534802 -0.45105237 -0.060538895 0.16116585 -1.1716735 0.32422423 -2.0010533 -1.3981538 0.09549963 0.3619157 -2.4003758 0.23500335 -1.1641408 -2.3618135 1.8700769 1.7640097 3.791271 0.16852403 0.7211404 -2.6108046 0.21531215 2.920911 -4.0618253 0.5478071 -1.8401392 -0.96859 -3.2413695 -2.2695084 1.2496343 -1.820989 -0.802868 1.398052 1.0290474 1.4688452 0.9896025 0.1502854 -0.41937196 1.2869893 4.944985 5.3216805 -1.786587 1.1554713 2.0116284 -0.6691198 -1.2003665 -4.414469 -3.8724546 -2.2484078 3.1595025 3.6449387 -2.522238 2.7958417 0.1851871 3.4348123 -0.20081267 3.5385044 -0.16302532 3.3064551 -1.9873755 0.028834142 -2.6608849 1.3712128 0.09198105 1.8259746 2.5512865	L-o-tyrosine is a 2-hydroxyphenylalanine that has L-configuration. It has a role as a human metabolite. It is an enantiomer of a D-o-tyrosine.
56598062	8.992474 15.35439 3.5129006 -3.8186426 -7.5550747 -27.162458 -3.6374333 -3.8885193 22.580643 14.804327 12.69219 -15.792135 -18.081175 28.84598 10.77628 -2.2184963 29.184734 -13.190484 -44.242275 21.600796 -10.097133 -35.09931 -27.024632 -2.1953087 -26.108198 6.021073 -1.1977369 28.718586 3.484459 -14.7570095 10.371441 1.3840836 1.9959717 20.236475 40.407944 -4.773987 -8.456773 20.215631 -6.0294104 -3.8625104 -27.486832 11.8060875 18.491673 -4.1971536 -5.8791404 -2.1871397 0.7799715 7.4030833 -7.4763336 32.787094 18.121113 -15.920051 17.745766 1.8868312 21.077623 17.174248 -7.8337092 26.66049 -8.682964 -2.389714 16.983349 -21.263287 -5.7137394 30.394808 -13.521174 -8.979557 9.850372 12.243098 2.5151734 -18.774094 -11.626836 4.7196174 -21.72994 4.095587 10.26992 -13.301423 -21.752167 34.36754 5.5610867 10.80157 -16.621271 -12.02729 -6.9243884 15.740913 8.251058 -10.924488 16.01084 -5.8709564 26.70566 -11.536531 6.6226673 -4.7054477 -10.272747 4.327283 -6.762392 1.2637807 9.871221 9.140345 -8.161498 -10.379343 15.427402 -18.02341 -25.972616 2.0704057 24.524744 16.742311 -9.22875 -14.798576 -4.4437513 20.212704 -20.688318 17.985403 13.598092 -4.4711776 34.805744 -20.79703 -7.5521646 2.1339343 24.043264 22.233269 16.453959 11.376212 -21.947226 -8.657177 23.117102 -45.597496 33.35429 14.824127 -22.084677 20.72244 -2.8561447 5.423051 -29.385675 23.013716 42.616222 14.6585045 14.871844 -0.50781643 31.06763 30.11944 -18.1737 0.8141509 7.9981055 9.923884 27.62513 -16.159332 -22.374023 28.607565 -21.211988 0.38755766 3.109465 5.6326933 -18.334974 7.549441 7.570631 8.499786 30.192139 19.253155 35.74715 -12.528371 -30.153866 2.98359 -18.623678 -3.6762764 -10.687982 -1.2425725 53.431458 13.1940775 -22.851952 -9.049665 14.578259 23.968153 9.816562 -4.2035494 -10.034829 -2.6836286 10.519648 22.232655 -7.921984 3.146941 -24.36535 9.492807 -25.574211 0.38301128 8.662625 -3.5559998 -0.12060271 -9.895524 7.2753663 -1.102783 18.401169 12.068497 8.140083 0.77245253 9.287818 11.392858 11.908716 -1.7316223 5.4972506 7.5080404 7.115393 6.2953467 13.5450735 30.817764 14.732584 5.6998663 6.294543 0.482185 2.6779392 19.663492 4.2504263 -7.04987 -21.914862 -16.993038 -3.265609 13.648263 1.300337 -4.442185 5.7869825 -2.9089391 6.221984 -13.439677 -7.651865 10.6767025 -2.8530946 -28.028536 -16.915781 6.528376 10.599818 13.960608 -0.41863924 4.363452 11.005761 -0.83390933 -1.0875291 7.019121 19.589947 0.40731284 -23.300913 -23.2467 -12.03627 -3.987302 -11.403393 2.9781835 2.4932733 -0.35048705 0.799908 0.54198194 -10.103087 -12.228909 5.841012 5.218858 -12.705099 9.093919 9.009957 25.560575 6.792218 -27.5248 -4.5168056 5.1404014 -24.311531 -5.003148 -4.26022 0.26905945 -2.9670203 -15.542175 11.989181 5.122707 20.60405 -5.300282 4.10913 -2.518179 -4.546272 15.661954 32.8718 18.343975 -3.6172333 -5.572156 2.4591289 0.84069335 -12.881725 -13.822153 0.34964168 3.2440023 10.560374 -21.174948 -27.11532 -7.7428346 29.771303 10.328427 11.810294 -11.867356 44.731876 5.5050597 -0.6282865 -38.019794 -1.4059402 -12.893635 13.30063 14.124863	Clethroidoside D is a triterpenoid saponin that is (3beta)-3-hydroxy-13,28-epoxyoleanan-16-one attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a cyclic ether, a cyclic terpene ketone, a hexacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a hydride of an oleanane.
49863985	4.128599 6.782326 -2.336716 -2.6969662 -5.68223 -6.3956056 -7.445555 0.87825936 3.0071313 10.350677 10.424748 -6.6952777 -3.3291204 11.848209 5.4048033 -3.6571863 15.071018 -2.2930832 -15.623654 3.0106246 -2.5343251 -17.705107 -8.030543 2.074906 -6.792986 1.3686267 -0.5773318 15.05849 -0.6451786 -9.919875 1.1196514 -0.69671494 -1.3975903 7.3644967 10.3023 0.8379924 -0.50948495 6.7259097 -4.781965 -3.0959332 -4.350687 8.316769 13.689353 -9.967142 -3.1216638 -6.498621 1.9451989 -0.74731535 -1.6214412 6.765337 9.67494 -6.205798 9.543222 2.2002826 2.8950768 9.460683 -5.773335 2.9405873 -4.4516816 -1.1779399 10.954195 -6.4370875 -4.3764 13.093849 -5.252971 -2.9126608 7.5083613 6.1432714 3.6306872 -2.576557 -8.296809 2.0853207 -10.506229 0.71635085 4.8516192 -3.926191 -4.366804 12.790732 5.4469323 8.085187 -1.2474 -3.1622996 0.33644 7.6249576 1.1226277 -5.151871 4.3199606 -5.9544954 12.1719055 -4.100502 3.095581 -3.3916512 -2.4237041 1.259388 -1.9339525 6.1260633 3.6377807 6.695672 -6.123129 -6.7146664 -1.5035963 -13.37133 -8.871591 -0.25179037 10.281439 6.9709897 -3.3624754 -14.148024 -2.0302262 7.714518 -9.811544 2.7121134 -0.60008854 -3.79858 11.977857 -5.6607656 1.3327495 -2.7791212 5.628971 10.935801 3.4357934 0.9908466 -4.6715326 -2.7805805 13.093446 -16.328903 12.171474 4.192767 -2.482546 11.742521 3.6125174 2.2144194 -9.605589 6.115853 13.696596 5.9318805 3.3249886 1.6948347 8.583198 12.91554 -4.774388 -3.2437046 -1.4027147 5.4680614 7.682695 -8.952558 -6.8965144 4.9848285 -9.114313 -3.7492397 -0.23784734 -3.4079435 -13.899614 2.5394044 4.241516 -2.7089844 6.8898773 4.438118 8.299385 -9.39596 -5.197932 3.6442642 -4.826096 -6.283988 -6.9881577 1.2695315 15.040851 6.322863 -15.1295185 -6.9778814 3.228513 9.009823 2.741385 1.0499623 -3.2611134 -6.3982577 0.5986997 8.307937 -2.9321184 3.2966619 -2.2835617 3.973619 -12.964866 -2.5086687 3.2109773 -0.0643922 -11.296791 5.249973 2.5524926 0.6027117 8.384413 1.9543898 3.1432314 -3.3251348 5.5882893 -2.1224887 13.20921 -0.27805105 -0.1701395 4.073761 0.01459416 -4.6309376 3.5159168 12.83618 2.4220536 4.94289 8.001674 -1.0575752 6.597191 6.8815827 -0.16874057 2.551118 -4.502607 -10.972682 4.516344 1.9137748 -0.5277488 0.54289347 0.9170934 1.9383528 5.6431594 -10.984299 -7.0797772 -0.7050011 -2.4385374 -8.148718 1.6409882 1.7679262 4.203095 4.6366243 2.6077318 6.604068 5.090662 -4.589957 -1.9384867 1.7784927 3.3627267 -0.4717456 -3.7003243 -13.018901 -3.525782 1.5513831 -9.696556 3.1676347 -6.2244473 -5.395863 0.16760705 5.1924706 -6.3780017 -6.835161 3.3423908 3.791116 -4.900731 -1.0278972 -1.2061284 9.207336 4.9053235 -4.2263393 1.6800661 -1.4005765 -8.510647 -0.30264878 -5.248396 3.479557 -6.903798 -5.3360715 -1.7216054 -0.49306604 3.1979191 -1.3722788 3.0898871 -4.6568623 -2.6471207 12.110484 11.244306 -2.0412834 -0.7238094 6.1555915 -0.9404266 -3.3037765 -14.982914 -5.9215693 -1.8424273 6.602583 2.1255162 -7.1360645 -9.752393 0.5517943 13.422055 4.793184 5.4482656 -1.246218 18.902119 4.363541 -4.13647 -15.455436 5.612623 -3.2165687 0.6336755 10.287405	Epoxyazadiradione is a limonoid that is azadiradione with an epoxy group across positions 14 and 15. Isolated from Azadirachta indica it exhibits insecticidal activitry against mosquitoes. It has a role as an anti-inflammatory agent, an insecticide and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, an epoxide and a pentacyclic triterpenoid. It derives from an azadiradione.
70698091	-2.914918 1.376883 -2.777228 -3.0294213 -1.0250096 -7.984916 -5.23195 1.2242913 -0.3700675 2.5331037 8.147476 -8.533103 1.6555609 13.253544 8.098795 -0.16642943 5.716762 -0.7345629 -12.959934 3.7728558 -1.1899724 -6.6164374 -2.3134394 -7.563367 -1.1182842 -0.7389264 0.26317573 12.325153 -0.9139381 -1.2469417 2.9218187 -2.6976073 5.715459 4.486704 3.2760453 2.6645186 0.953107 2.8636796 -0.3123361 -5.6242266 -1.9101268 2.1369557 0.25555292 -7.2814784 2.6005387 -5.908459 7.3573318 -5.312156 2.6243434 8.817655 6.653962 -4.042129 6.028721 5.775489 1.6827558 3.4108467 -8.141254 -2.5928352 -3.994278 -2.478178 -1.4653436 -3.2106888 -3.768713 6.5513005 -1.2902672 -3.2107148 3.6429822 1.5475857 1.1117766 2.8322525 3.343184 -0.40069818 -2.1793964 1.6529021 -0.8202691 -4.228079 -10.00493 11.9331875 9.0796 3.6147933 -0.6811362 -3.3758478 -0.56391007 0.4367225 1.9823031 -2.8897624 -0.3641089 -5.71159 11.495207 -3.233243 -1.5459533 -4.1791325 1.3781867 -0.36954546 -0.18588093 1.6055347 2.8551662 1.4055341 -3.1407602 -1.9760916 2.952314 -9.276878 -9.709096 -3.154216 5.343794 4.6257963 -1.0926985 -5.3128443 3.3160596 0.3513072 -3.898295 -1.1422604 -4.332672 -1.8997753 7.9342976 -7.2218447 -0.18814743 -0.07227105 4.9669313 8.606204 5.3679886 1.9078698 -1.2677035 -0.7282825 8.805686 -12.141534 7.4616227 6.905 -5.8464785 3.9724708 2.2262115 1.4520023 -11.237782 2.1068153 12.756467 6.5718493 -0.24930874 -0.8421384 8.0309925 9.355712 -5.0645366 -1.6229957 -1.7112482 5.5670533 9.146067 -11.528534 -1.301805 -0.21393123 -10.097816 1.8766183 4.2878056 -2.337775 -15.723887 4.319925 -1.1468786 1.9336684 8.329041 2.120894 3.1508274 -9.252195 -8.194293 0.99407107 -1.1011753 -5.5808063 6.7660832 -2.138561 10.974053 7.6127367 -4.3590755 -5.165074 0.62197 5.171661 6.643011 -1.1100807 -0.91245794 -2.9184678 5.578144 5.330269 -4.8800178 3.350318 2.243595 -0.28925103 -10.912222 -4.383859 5.528501 -2.0769804 -4.8513274 1.1069603 0.8830325 2.2550902 3.4759855 0.4861083 1.5218825 1.2133507 -4.8659353 0.20384079 5.372213 -3.641566 0.5904651 1.0395008 3.7661796 -6.3522983 3.1353102 4.7310205 -0.02216265 -2.1876159 -1.3363495 -3.5968585 3.4672194 1.882633 -2.7131557 4.5336742 0.61469597 -5.5335245 4.148896 3.1492279 1.963641 2.3858235 -0.6483784 -3.036216 4.383367 -7.177145 -7.260298 0.27899218 -7.645765 -2.3672016 4.0782127 -2.2188642 1.1010786 -2.9736297 5.4478517 7.1829014 3.028118 -2.488478 -1.1945533 0.6632204 -2.441874 0.65965885 -3.0971642 -4.913082 -0.10415659 -5.552449 -5.324702 -0.6435492 1.4231 -0.7219213 3.3395808 -0.2620005 -3.8389544 0.55893517 1.6105283 7.9741206 2.820308 3.1877801 -3.1785762 -1.4994115 3.7782054 -8.317595 -1.0096638 -5.0160313 -2.368036 -7.2165594 -5.4499955 2.8451166 -9.292643 1.4106909 -0.7201271 2.7406306 1.9576348 5.4701366 1.4077629 -5.5643 1.0435029 10.638502 9.656061 -2.5696151 4.2540197 6.4768677 2.6379385 -0.31330192 -13.516811 -3.150558 -7.3259835 7.279281 6.9864926 -6.4612865 1.0968146 -0.86435103 10.094012 2.6469536 1.7623811 1.263867 9.623219 -0.9977279 2.1663795 -6.926448 2.6332293 -3.917978 2.1699686 5.634611	Edudiol is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 1 and a prenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a polyphenol, a member of pterocarpans and an aromatic ether. It derives from a (6aR,11aR)-pterocarpan.
23677829	-0.27804428 3.8204036 -2.3085697 -3.2951145 -1.2744455 -5.811294 -3.2131603 4.7202578 -2.5623167 2.5648947 4.767943 -7.438897 1.55784 6.038003 0.79795957 -4.639717 2.244945 0.51213324 -6.130335 3.6389244 -5.4443417 -1.12355 -1.2192515 -5.942466 1.3381492 -0.34048447 0.68754613 5.9090843 -3.0516613 -6.2104383 -2.0301688 -3.9066002 3.545251 3.9219825 -0.2646653 4.154333 4.040791 2.7915 -0.5660884 5.440979 -2.7225208 1.1936088 1.1639535 -3.586002 -3.2030423 0.08445305 7.221234 -4.3123546 -1.4055682 0.8474273 7.0649443 -0.33758473 4.19693 4.63193 0.065857396 -1.1775712 -1.5776541 -6.323368 -5.1375346 -0.12993315 1.854332 -1.1607169 -0.88845724 0.51889575 -2.636631 2.364226 -0.31462818 2.0353413 -0.88129795 1.6966504 1.9919395 0.85289943 -3.728829 -0.8045857 -2.7669988 -1.8975118 -3.936369 1.5066422 6.7788916 6.353119 2.0981133 -5.727816 -0.73491645 0.9245165 -1.7306025 -2.3401725 1.1432537 1.8550547 3.7413125 -1.0687467 -3.3528101 -3.4215336 0.033657014 1.2441665 -1.2606035 3.731052 2.6656084 -0.5613229 -5.2245197 -0.58640885 -0.7958931 -4.7584743 -6.1539264 -1.9422948 0.44293076 -0.4885258 1.178228 -3.300154 1.0428882 2.1886399 -1.8911614 -1.5226141 -3.514228 -3.138985 5.6420145 -2.1615336 5.46043 0.29069096 0.53771544 4.130648 2.6007528 -3.1445408 -3.6454957 -1.0737249 3.5003052 -4.15747 5.327867 5.1743402 0.94832003 2.2927897 5.6835136 1.3112473 -7.1144385 1.4175099 4.7884436 2.0552492 0.44845206 -2.754256 4.3183208 4.0983634 -1.6561415 -0.57286036 -0.6617483 3.0839503 8.820754 -5.330501 -1.4752214 3.271056 -3.8592 1.653306 6.6882405 -4.680641 -11.804722 -0.046913877 -1.8102734 -1.2147498 4.403931 1.1222636 1.5882679 -4.1148148 -3.1173568 -0.1865556 -4.9652457 -3.010335 4.6160827 -6.354068 8.786508 4.5429673 -4.7261667 -1.3983266 0.34068763 -0.80929214 6.624948 1.299827 2.7341702 -2.745182 4.3979588 2.8452766 -2.471057 -1.3152817 8.816362 -0.47060084 -3.7409449 -2.0333028 2.7655168 -1.4799875 -7.640104 4.339791 -0.01946909 1.7760975 8.676518 0.4371869 -0.67453873 -0.6079158 -5.8750124 -0.49479687 2.462288 -0.27558136 -0.27849096 -0.33255187 -1.3484157 -7.8048825 0.7481107 3.6033835 -0.48811322 2.0382645 3.4854171 -1.3457377 7.0274944 5.136445 -1.5012484 5.9139404 2.4910018 2.6325393 4.5744734 0.86746264 -3.54091 2.0573103 -0.20663187 -2.353214 2.4556947 -8.117719 -7.37772 -0.22164312 -7.6018896 0.05044326 5.4742575 -2.9495687 0.5205242 -3.4543092 3.5982 8.716816 -0.44793445 -1.6440259 0.027891865 0.2758801 -0.3769742 0.09447132 0.8593167 1.0334927 2.7860458 -4.8490524 -5.6221952 0.6874768 -0.28271136 -4.280036 4.082501 3.0453718 -5.997202 1.1006074 4.046591 6.465975 3.5253773 0.7269576 -4.944574 0.59143955 3.773113 -3.0451143 1.4825048 -6.0006046 1.2570417 -3.297729 -2.998329 2.3457267 -5.719143 0.8057071 -1.8056635 0.7684458 1.7686986 3.200212 2.476637 -0.86064065 4.2798033 8.804286 8.429944 -5.4999075 4.066593 4.64842 -3.4530578 -0.6613418 -7.030252 -4.5857444 -5.929915 4.2801757 3.8254182 -3.9395902 3.2342803 -0.36189538 2.5395596 -1.2635375 6.172198 -0.27008897 7.6626577 -5.3135514 -0.07251768 -6.0186224 -0.13593096 2.8790755 4.6650224 2.8541296	Tolmetin sodium dihydrate is an organic sodium salt that is the dihydrate form of tolmetin sodium. Used as a nonselective nonsteroidal anti-inflammatory drug. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It is an organic sodium salt and a hydrate. It contains a tolmetin sodium.
24779310	4.8098183 7.5905333 3.3661838 -7.9030557 7.1554894 -6.7894597 -3.3548665 6.963034 -5.921029 4.42219 11.353531 -10.530103 1.7949839 1.1128925 -1.2373618 -6.907612 -3.0378528 6.195402 -16.325817 0.9171072 -8.121663 -7.4134927 -0.86597747 -13.962621 -7.071704 9.448829 -1.495839 13.665657 -8.345185 -10.05237 0.21874365 -6.797971 -3.1966565 7.5518327 10.6391325 8.402261 -5.2817845 21.260923 -2.343485 7.3401194 -5.8141527 -9.754409 -3.4937425 -6.0660105 -15.209881 1.215408 1.5478095 1.2835144 0.12534316 5.304455 12.229212 1.7341146 9.098223 4.0093713 9.263905 -10.440443 2.206226 -2.8657963 -3.2312186 -6.7001095 -1.3178755 -14.214709 4.5975666 16.225765 6.617516 2.4824107 1.0533605 -4.5144796 7.2666087 -3.110262 -1.0480331 0.5013075 -8.063393 8.747654 -1.6854924 3.220714 -6.628745 8.168841 2.1746118 4.784782 -7.677401 -2.109986 -0.6853464 6.868352 1.1391374 -0.7573254 7.870228 6.4183183 18.268982 -6.2950454 0.05776654 7.0972414 8.467397 -2.9293976 -2.8854182 1.2611005 7.130143 -1.3114858 9.662835 9.618614 8.541424 6.781395 -4.8487115 -1.1050289 -14.681776 4.7730794 3.401476 -3.7293475 5.34225 16.33948 -9.683235 3.7547128 -13.680734 -1.6324166 6.275168 5.3095026 -3.1399686 3.7076087 7.6570835 10.337039 17.18738 2.602882 -12.15493 -0.31828287 5.72664 -26.355434 15.595476 17.531143 2.670393 12.164409 15.097439 -9.646475 -7.8187838 8.130384 10.59426 0.6239489 6.8652897 4.0468254 19.82195 2.166353 -9.197456 2.1224692 -0.5067271 5.375292 17.943506 -19.686785 -3.2497644 17.940954 -12.202575 2.389461 6.4450526 1.870676 -12.844224 2.3302839 -7.624394 7.0777645 7.4456816 16.45579 21.61005 -2.2967455 -12.640622 4.96628 -10.822336 -10.2747755 12.5606785 -1.5334386 8.636475 13.15159 -8.285098 11.070531 11.161356 15.565059 -0.43472394 1.5993366 -3.3906126 -2.0044727 23.42817 6.878808 -13.144843 -17.290155 1.5728073 3.323614 -7.421452 -3.2532732 9.498761 5.808075 -4.609104 3.179519 5.290349 9.561025 6.2914124 19.829704 -2.5202885 -1.820917 -0.9477327 -0.27199847 0.8784478 8.759601 3.9852316 2.5693338 -11.583763 -2.5083036 4.5288243 5.302851 5.763168 -5.1369405 0.56156725 -0.24562146 1.3851095 4.498469 -7.6312037 -3.5169027 3.8464608 -10.493978 -3.3987596 1.7590785 -7.2283335 1.8016322 14.681947 -3.2966704 -4.528629 7.499142 -7.5703983 4.9628186 -22.7644 -1.0541228 -7.560673 -0.36789146 -5.2355914 6.9063826 3.8487582 5.9756927 -7.121252 -8.91523 3.8885465 1.2996197 16.735527 -0.6694737 -7.818651 0.8908533 0.5513314 -1.1596123 5.73958 -5.736979 6.757939 2.746197 2.9357228 -1.9063861 -3.012681 8.68276 5.090892 2.1462374 1.6402967 0.3151694 1.8064374 -1.9715312 6.416308 -10.747113 -7.6288276 -6.215967 5.070936 -7.0063887 -0.25271946 -8.243941 13.789398 -0.69605327 0.5668925 -7.994033 9.425374 -5.0041428 -6.6145115 -3.1858323 6.202789 1.4033396 6.5228534 15.668252 -4.4137454 -9.749119 9.01187 -4.630242 -2.4215188 -4.623058 -7.0290384 -2.2310615 12.038744 4.134455 5.010518 -4.252214 6.598707 4.0271354 12.267299 5.249594 9.582096 -3.8803208 8.977376 -11.786506 0.28212887 4.2396665 5.5830927 8.751621	1-hexadecyl-2-butanoyl-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and butanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a butyrate ester.
5283300	2.5616999 3.489605 2.5119233 -6.536101 1.6760521 -2.7927787 -2.8784995 4.5586863 -5.963257 4.620969 5.7159643 -7.3574057 1.5905316 -1.8410883 -0.9558223 -3.8063836 -0.45295435 5.698236 -8.0901785 -0.88643897 -3.8304007 -2.5208218 0.338587 -12.090038 -2.4037192 7.2492003 0.40885147 8.728041 -5.240647 -4.780345 1.2652671 -4.3642225 -1.2967206 4.8214135 7.993174 5.5008492 -4.748859 12.693777 -2.4668443 5.8635516 -1.1482834 -9.587688 -0.48373997 -1.5742918 -8.532121 1.1391809 -2.046964 3.0689986 -0.31013036 5.8107285 5.656032 3.7020597 5.8798814 4.7822676 2.9301958 -7.5312734 0.85683024 -0.9676995 1.1546614 -3.6000652 -1.8369352 -9.59004 0.29049477 11.756963 6.470591 0.20364845 -1.1665541 -1.7284031 2.8895187 -3.8536851 0.17403823 -2.9633708 -3.6198964 5.1478133 -1.5774766 1.0463672 -0.12765542 6.8900642 1.8319713 0.13139126 -5.7063484 -0.55876744 1.0627531 6.870678 1.5537348 0.3010369 2.6566544 1.6599488 11.420258 -6.39643 2.5878005 5.908702 6.667527 -2.528102 0.43931264 -1.7141064 0.54398733 0.518531 5.154057 7.1902547 4.5798297 4.526462 -4.939429 0.0013781339 -7.937152 5.9577613 2.1190364 2.4015195 4.529705 7.903917 -4.6900873 5.6298733 -7.9685206 -2.845141 0.86161363 -0.94533837 -2.6878922 4.2242293 5.6594706 9.6676445 11.666976 3.8184104 -4.537425 0.21024697 4.0927496 -14.534951 6.184596 9.940859 -0.24931327 6.599301 10.556736 -7.6869626 -3.5330083 3.3442767 6.383916 -2.7416363 4.7266684 2.365646 12.044645 0.4453646 -6.958707 1.8665063 1.0972561 4.128309 9.3992195 -13.785016 -5.397281 10.174294 -8.357591 1.1713904 2.2695937 -0.83539927 -6.503983 3.1201048 -4.91279 3.599257 4.3070393 9.292763 13.957105 -0.6937015 -9.258459 2.6462123 -5.0285387 -6.606076 7.81079 2.0275788 4.1746316 9.2585125 -3.7896087 7.1089253 3.830665 7.921635 -1.3503282 1.189076 -2.4595613 -0.11733498 11.876133 4.104553 -11.141978 -10.927233 0.17165147 1.6790931 -3.911643 0.8454277 6.5976515 4.071515 -1.3830352 -0.12590446 4.821044 7.743773 1.2628738 11.871623 -3.0106292 0.037445232 0.33152497 2.915947 1.3750275 5.9242406 5.4602256 2.3693175 -5.015231 -0.43929064 3.3837254 2.8458736 2.0368834 -7.4523983 0.26376596 -0.96976423 0.17486148 -0.23358214 -4.4699426 0.1463742 5.338631 -9.682522 0.6292138 -2.5172994 -5.3480134 -2.0444932 7.747406 -4.4633965 -3.6965692 6.2423363 -4.825548 4.657279 -16.670124 2.3933485 -5.4196143 -0.43558574 -5.1694636 6.371215 0.5023101 1.3154312 -3.960087 -3.580609 0.32656947 0.10635588 10.184497 -0.13251309 -4.404651 0.02678056 -1.9237571 -3.5036616 3.164155 -2.2310688 2.6432152 4.8046455 2.06958 -2.1932437 -4.038825 8.616933 5.998284 -1.3866736 -0.8214802 2.401043 2.5233285 -3.929526 6.19253 -7.0393133 -7.5756917 -4.517369 1.2732701 -5.234427 -1.8334668 -3.8283033 5.1267123 0.2554223 2.3389928 -6.2108793 7.5402074 -2.341708 -5.1684775 -4.0267944 0.45904794 1.923951 -0.08446129 11.409613 -3.1977491 -3.1392934 7.562796 -4.706271 -5.5406427 -0.0012606811 -3.365285 -2.4716265 8.245144 4.193744 1.3567394 -1.4900637 6.4541917 7.1207037 6.2003713 2.562709 4.947653 0.082082845 3.9194086 -5.568659 5.4328322 0.15364753 3.108597 4.499136	(11Z)-icos-11-en-1-ol is a fatty alcohol 20:1 that is icosanol containing a double bond located at position 11 (the 11Z-geoisomer). It is a fatty alcohol 20:1 and a primary alcohol.
71581028	-2.8078113 29.78614 15.719584 -13.937235 10.464793 -63.160957 2.992248 10.382638 25.669342 18.569155 10.65943 -27.935863 -25.563063 11.924817 12.231582 -16.2142 11.118153 -15.088085 -84.5484 32.74125 -28.546087 -49.76885 -34.45887 -38.715553 -32.292145 20.734646 8.248441 33.910744 -7.017307 -26.713585 9.112478 -12.631257 6.8768 36.30719 61.324406 10.457626 -22.872393 57.411877 1.6067574 9.203834 -37.17746 -3.192632 -8.246767 -2.6631908 -27.72951 -1.1876999 -4.979381 24.971905 -3.6444812 72.0318 35.441647 -4.067584 39.32128 14.111435 54.216137 -15.462322 -7.894754 25.120546 -11.982158 -14.670655 9.544489 -39.92442 8.559541 39.433475 -6.4715905 1.2087896 12.017996 5.135131 5.4948564 -22.647179 0.6731944 10.904178 -39.365227 24.846657 -4.10625 -14.913387 -52.640244 44.545128 -1.0149541 9.607667 -40.58206 -24.781507 -15.1049385 18.381151 18.294664 -7.938595 34.68463 15.2301235 48.86985 -20.376488 -0.634662 11.113406 10.110307 7.9565015 -6.06472 -16.372498 30.75545 4.542726 13.404096 4.593484 40.21236 9.369117 -48.610218 -3.5317743 8.573641 19.648941 2.572464 4.0964303 11.57938 36.07853 -32.16703 26.75803 -5.4979153 -6.948928 47.636936 -28.877546 -16.117912 20.1012 39.88777 40.952805 48.730183 16.758774 -51.06062 -10.8447695 27.799566 -85.197655 64.1856 42.140682 -31.792688 37.917465 22.59776 -0.4352238 -44.821823 60.23273 75.28291 9.055473 23.832542 -3.8872578 70.73964 39.809 -35.672295 1.6250811 10.240171 21.947254 85.12686 -50.75235 -30.539423 72.13403 -53.852417 10.444075 33.940044 14.686723 -38.456383 16.549675 -11.43367 25.14657 65.573395 51.364033 84.695114 -15.099491 -71.04804 3.2625532 -41.541668 -14.854338 33.85764 -7.185227 92.3921 38.518524 -42.664803 14.008091 33.723125 48.0326 23.237677 -8.741844 -14.702539 -2.5871446 65.96173 46.111443 -30.258305 -30.330605 -29.18935 10.034306 -35.3164 2.5703497 17.292315 -0.51479816 8.660257 -22.84553 19.732143 11.301837 23.764078 38.507294 1.3683901 18.36696 0.18176663 23.664244 5.0892606 14.205561 13.568039 10.007679 -14.145878 -8.579688 23.03494 47.77231 19.94751 -15.492184 -6.185449 2.0997183 -3.6676242 26.779642 -3.8679786 -12.272605 -13.183964 -28.488506 -16.52358 25.302757 -19.868328 0.707422 31.87418 -21.883097 -12.746474 7.2935467 -12.333 35.532402 -44.551033 -25.07363 -38.003693 9.271063 2.5313115 27.571424 -1.8694715 12.094242 -3.8599942 -5.055223 -5.4312286 5.7219124 53.486088 -1.2515702 -48.032722 -14.559895 -6.562565 -8.077162 7.0114517 -15.146324 32.891575 12.418052 9.949118 -27.364246 -13.429924 8.010434 19.554268 7.611057 -15.713977 17.842789 19.557161 19.730434 8.8645735 -60.404213 -30.278927 2.9068012 -16.596973 -28.426865 6.7948837 -13.371185 21.41699 -14.810411 21.169514 5.999771 41.98403 -13.596514 -6.8036838 -3.5617938 9.902858 2.5603487 50.06007 61.88431 -13.120194 -33.852077 35.315327 13.671293 -3.8697486 -14.23393 -1.8075398 -4.7887015 46.03524 -21.209988 -12.16776 -13.465011 45.639565 17.050837 29.659386 -14.110426 61.004074 -5.859416 23.606255 -56.96942 -1.2520721 -9.62381 31.664856 22.432741	N-{beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-DHPE is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glycerol core has sn stereochemistry and the phosphoethanolamine unit is at position 3 and substituted on nitrogen with the branched heptasaccharide beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.
138756163	2.0810888 3.3702977 2.4914372 -6.1795316 -0.29025272 -3.8123782 -2.1468446 4.1816206 -4.2606287 4.3185773 4.447051 -5.3828764 0.97621125 -1.7887428 -1.1976447 -4.249707 0.23776588 4.321279 -6.637783 0.0980806 -3.8846962 -3.0333593 -1.3920573 -10.188458 -2.309961 6.3782353 1.5019541 7.7801814 -4.064393 -4.9234447 -0.5083525 -4.890512 -0.4474748 4.6420765 7.030584 4.443179 -3.1544156 10.65153 -1.8829168 6.257375 -1.4845103 -7.5058346 0.11109282 -0.9984913 -7.5634804 1.9038297 -1.5329442 2.4343193 -1.5527831 4.3924294 5.4947844 2.7937033 5.5936975 4.7745814 3.0663064 -5.3787374 0.8406641 -0.97063303 0.57645166 -2.7910519 -0.7121249 -7.178243 -0.16953328 8.499542 3.9391856 0.15077803 0.1807772 -1.2150836 3.2547479 -3.8990822 1.4521369 -0.6067324 -3.6126993 3.0516646 -2.6612513 0.13646147 -1.133322 4.9075675 1.4475609 0.63038236 -4.63973 -2.2617843 0.20819643 4.748724 1.567095 0.16185185 1.0862354 2.9029698 7.8734426 -4.6070924 1.114046 4.955347 5.1353498 -1.3010858 -0.7094569 -1.2991323 0.72134304 0.18714914 2.856646 4.8476357 3.9422143 2.8269618 -4.678695 -1.2812108 -7.0211744 4.1378818 1.0228893 0.8670999 4.313673 6.027541 -4.0209513 4.003163 -7.1357226 -1.9454327 0.96956855 -0.72313976 -1.5327933 2.683673 4.189593 8.118614 10.116752 2.058662 -3.5502048 -0.13807526 3.014577 -11.877098 5.4797015 8.687067 -0.8407065 5.203846 8.557078 -6.3816857 -3.121104 2.2546482 5.5226927 -1.8623173 3.6775184 1.0270509 11.482035 0.5603373 -5.1920576 1.4032725 1.338305 4.770894 8.219588 -11.899737 -3.9988458 8.416373 -6.6625237 0.9693923 1.8965222 -0.66251665 -6.41918 1.5737183 -3.2946079 2.9386332 4.5182743 7.416633 11.625535 -0.669068 -9.419433 2.8573685 -3.5469916 -5.861311 6.0611653 -0.2633872 3.7069626 7.512229 -3.762843 6.0735617 2.6643872 5.570266 -0.38128638 1.0090863 -1.4693552 -0.5292779 9.731702 3.7577534 -7.825336 -8.799017 1.4730511 0.913805 -3.818701 1.1674398 5.107294 2.8688452 -1.9112664 0.5320196 3.6196613 6.696565 2.7225497 10.393761 -2.0567212 -0.010427177 -1.3410169 2.9480321 2.0960262 5.113647 4.0730047 1.010198 -5.3704286 -0.24106428 3.4319558 3.6152785 1.4274205 -6.192722 0.7482284 -0.2851537 1.0710826 0.3676235 -3.3485348 0.47639513 3.5102549 -7.9276495 1.7202677 -3.1109285 -5.1235113 -2.5951066 6.6689873 -2.8555777 -2.4353187 5.322273 -4.6570826 4.5261755 -13.794979 1.4383132 -3.5318413 0.56116164 -4.6956077 4.6580215 0.38651925 1.2222095 -3.8839483 -3.0329251 0.8677913 0.0126161 8.979347 -0.8740584 -3.4563313 -0.18984008 -0.55153453 -2.6107335 1.2303567 -2.3896713 2.7334902 2.8296955 1.1095669 -0.6555454 -3.4554408 6.8070617 6.3713946 -0.6454743 -1.0559404 2.3074672 1.7818027 -2.9571986 6.3072395 -6.071586 -5.751161 -4.2913795 1.6672528 -5.419105 -0.66450536 -2.6281981 3.3505645 0.8271447 2.1030934 -4.421847 6.367015 -2.8918831 -4.9352345 -1.676907 2.4410276 3.0703979 0.8111256 9.514279 -1.4402125 -2.701264 4.0738287 -4.00351 -5.127931 0.67429507 -2.737507 -3.1429887 7.0641446 2.7170823 0.9695263 -1.4503487 5.722193 5.3266015 6.7199936 2.129025 4.1795306 -0.21988909 2.7190666 -4.4948 4.0394735 0.35676682 4.1128335 3.7759166	(9Z)-16-hydroxyhexadec-9-enoate is an omega-hydroxy-long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-16-hydroxyhexadec-9-enoic acid. The major species at pH 7.3. It is an omega-hydroxy-long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-16-hydroxyhexadec-9-enoic acid.
12306070	-2.9696965 3.332661 -2.527241 -2.495261 0.39453784 -9.040646 -2.5703301 1.7773147 1.355011 1.3450975 6.575952 -8.175506 0.7284744 11.252243 7.7973228 2.0309842 6.4939265 -0.25818327 -13.394222 4.9176283 -2.8191574 -9.238773 0.7596904 -5.063006 1.6504228 0.9386375 1.3727367 8.922569 -1.6046163 -1.6113218 0.40650994 -2.4825509 5.0486608 5.874164 1.4640188 2.6708517 0.50536156 2.4186082 -0.17004809 -3.35033 -3.2957568 1.5123994 -0.41540426 -7.2302566 2.538168 -3.1312795 7.48054 -3.7376285 2.61116 10.230868 5.4704533 -0.42824858 4.222499 3.0852823 0.14777094 4.214733 -9.776318 -1.9277282 -2.366982 -1.8678973 -3.0932987 -3.3782506 -2.2736661 2.083097 -0.6821132 -3.6373 3.4421751 4.3549886 -2.3453224 4.0428734 4.720761 -1.0567831 -0.5215303 1.1486896 -1.80085 -6.507777 -8.239321 11.145434 9.093519 6.3931713 1.5468533 -4.792598 -0.70289564 -1.0821035 1.3463666 -1.9082913 -0.24970981 -3.515505 10.781645 -4.355595 -0.56189394 -5.5083103 -1.3332481 0.23982577 1.0346825 2.1859844 2.8036442 2.1393085 -5.634876 -0.7092454 2.8038166 -9.097005 -10.362746 -1.2838765 7.756661 1.312879 -2.066917 -2.730367 2.2272596 -2.8314354 -5.515761 -1.4670137 -0.7317052 -0.49397016 8.856705 -5.225824 0.67133594 -3.5623815 2.9358299 8.03366 5.416273 0.3606747 -6.8817286 -3.6808465 8.293178 -7.6768 5.8116055 5.8191833 -6.3241577 3.1922991 1.5527792 1.571381 -9.022186 -1.1421555 12.998849 7.5994787 -0.21612386 -3.4136498 5.9512854 9.000746 -4.030477 -2.308186 -1.6674018 4.9789815 10.673748 -7.308344 -2.6495383 0.68451685 -8.405444 1.0598845 9.106292 -2.260426 -16.625866 3.4008977 -3.9030716 3.4565403 9.718088 0.9591679 -1.5925323 -7.9539385 -4.2950554 1.3743615 -1.0790868 -3.3582637 7.814603 -3.7036505 13.842788 4.473536 -3.7249322 -7.5630536 -1.8011705 2.9905005 7.898289 -3.2457428 1.0075026 -1.3657216 3.5367086 2.2544892 -2.8976305 6.3279424 1.7388165 -2.5358832 -11.599724 -4.4902873 3.476201 -3.9446466 -3.988244 1.7890284 0.18914858 2.26866 3.2447383 0.12616062 1.7348893 2.427649 -7.5196757 0.77289003 5.4106474 -3.7536247 -1.7496575 -1.4561275 2.84908 -9.262235 3.30253 4.616659 -0.81114805 -1.8392067 -1.7138113 -2.638811 4.799504 2.6106222 -0.122698694 5.819281 -0.8593583 -3.770358 2.4947076 0.88346726 -0.7017394 4.295428 -0.29811004 -4.290056 2.8765721 -8.794953 -4.683916 0.7355333 -5.8322635 -4.500465 4.088979 -2.8568933 0.9539427 -5.3024435 6.4037704 7.910815 4.0514245 -0.73604643 -5.2821593 -0.19557178 -2.3526278 1.1154902 -0.3772756 -5.417232 -0.43802935 -6.3945045 -6.4863358 0.38369927 3.8041477 -1.7759687 1.0683084 -0.8138769 -0.9228309 -0.09008069 2.9417446 8.52201 0.4898674 4.2082744 -3.160881 -0.38892362 2.5592375 -7.697932 -0.011088595 -2.901998 -0.60082555 -6.833905 -4.8113866 2.7329266 -8.340365 0.59453607 1.4607304 1.4055076 1.1236484 4.8099318 4.167351 -3.489624 -0.73993325 11.080549 8.9026165 -0.8942508 4.8928714 5.334133 3.5356886 0.053587466 -10.579302 -6.4252405 -4.6011815 6.2538414 8.551039 -7.979172 1.1932257 -1.048684 9.279689 3.012723 -0.9451109 -0.83488375 8.457955 -0.65691936 1.9368726 -7.1284637 5.1005716 -5.233222 3.5266054 3.9417489	(-)-dihydromyricetin is the (2S,3S)-stereoisomer of dihydromyricetin. It is a dihydromyricetin and a secondary alpha-hydroxy ketone. It is an enantiomer of a (+)-dihydromyricetin.
19	-1.4505692 2.1321507 -1.6264737 -1.6487994 0.14076467 -4.207349 -1.7861985 1.9811554 -0.27715284 0.5903702 2.3453918 -3.0667467 0.49645925 3.1008554 2.9533231 0.15359214 2.4096887 0.35457802 -5.355087 2.6761246 -1.7586311 -3.2701678 0.76002735 -3.8150697 1.4212563 -1.2644651 0.2779459 3.4117193 -1.431797 -2.0240574 -0.7189043 -1.1477745 1.9352286 2.4774592 0.46467352 3.0193212 1.1851166 1.2920974 0.4139252 0.7483532 -1.7885594 1.5518255 0.6022773 -2.9224162 -0.8876975 -0.41632444 3.3122454 -1.1190895 -0.30974305 3.3438432 3.4730027 0.6095269 1.0367059 2.2312267 -1.0311972 0.41710526 -3.1154184 -2.0506809 -1.3831452 -0.73043925 -0.7686562 -1.6368054 -0.24010533 1.047549 -1.5954349 0.73380613 0.59660375 1.2552183 -1.180166 2.6222274 1.7912403 0.32707357 -1.0601611 0.22942007 -1.5356867 -2.2368321 -3.2410762 3.1491394 3.548149 3.526302 0.46207094 -2.7814827 -0.108586 0.21934852 -0.23278618 -1.3663577 -0.94064736 -0.8233404 3.6031733 -0.763882 -0.3964477 -2.9908607 -0.026951611 1.4655033 0.7824396 0.91212595 0.94996333 -0.63188857 -3.9962623 -0.46478963 -0.047848538 -2.8239667 -4.001649 -1.5736445 2.628241 0.21231301 -1.3190649 -1.4960308 0.6306393 -1.1955433 -1.3284347 -1.5344853 -1.6129653 -0.67457443 2.8996623 -1.8552394 1.4111539 0.16728638 0.68461293 3.5414412 1.0819719 -0.029962584 -3.0866966 -1.5182275 3.4420981 -2.0450566 2.479756 2.5866725 -1.5493338 0.42642975 1.8198538 1.2225692 -4.557385 0.61585695 3.9092505 2.4936976 -1.2662408 -2.6223233 2.905365 3.2950947 -1.1663076 -0.9541797 -1.153776 2.1491625 5.3003902 -4.247577 -1.3591119 0.8453654 -2.9673274 1.0229379 4.030256 -2.3399556 -6.6214366 1.5273482 -0.7288518 1.1871003 3.5913763 0.3240074 0.090977356 -3.438409 -1.7805178 -0.26170194 -0.85493606 -0.934489 2.8992682 -2.660979 6.7575407 2.1848722 -2.268952 -2.5540712 -0.10329456 0.11257142 3.7347476 -0.8065959 1.1179727 -0.37033692 2.911191 1.1154218 -2.5750437 0.7312882 3.3885128 -1.999409 -4.742404 -0.7013387 2.0542674 -0.72154945 -3.3156188 0.8609743 -0.699491 0.9588842 3.1279325 -0.15988044 0.75916475 -0.456103 -3.9633064 -0.2590372 2.5619466 -0.75766265 -0.5371682 -1.097924 -0.6820485 -4.12487 0.95490354 2.693799 -0.66157657 -0.73144126 1.4312028 -1.2276621 3.4784598 1.998449 -0.7607816 3.199906 -0.073357366 -0.3413869 3.1220877 -0.32078028 -2.2371464 0.77596664 1.1192327 -2.432414 0.6203119 -2.0709167 -3.3900142 0.31705117 -3.9581537 -0.3293993 1.9767745 0.40604913 0.14784792 -1.8250222 1.9616231 4.3339767 -0.39610946 -0.4274559 -1.7181654 0.329212 -1.3212222 -0.06290086 -0.4758798 -1.5697101 -0.115194455 -2.0627356 -2.06072 0.63553095 0.7169241 -2.296552 1.2688942 0.005614236 -1.4887756 1.4087166 1.7638863 2.8283012 0.67422116 0.12506413 -1.912942 -0.49206567 1.6492635 -3.5983543 1.0009701 -2.084442 -0.64298844 -2.6240597 -2.6651158 0.88402706 -3.1760304 -0.75130194 0.71686244 0.9775625 0.85060084 1.6007812 2.0880835 -0.14814083 0.8060433 5.6363416 3.8269825 -1.4888031 1.7106478 2.2025602 0.14190206 -0.5194348 -3.912361 -2.5517974 -1.5541675 2.158816 2.500604 -2.84934 2.0112658 -0.50999475 2.4527962 0.34956136 1.8508013 -0.3426524 3.086309 -0.84224844 0.32702887 -2.8624985 1.9037281 -1.1685276 2.1173022 2.2262175	2,3-dihydroxybenzoic acid is a dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta. It has a role as a human xenobiotic metabolite and a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,3-dihydroxybenzoate.
6475924	-3.9169724 9.964635 -4.213136 -6.839319 5.757797 -22.989109 -13.078546 5.7895107 -9.81052 6.2149563 17.903963 -19.431896 5.4844604 23.488981 17.657345 0.75650716 9.5250635 1.3883203 -24.936325 11.8399515 -8.612596 -13.355413 1.3941282 -18.287971 3.765339 3.2550895 1.4552038 19.958244 -4.9621205 -4.4553266 0.5573024 -6.244465 10.047388 9.137614 0.5330743 5.3371186 6.467857 4.2032304 -1.092274 -6.196729 -8.351268 4.874369 2.993827 -13.918547 4.716498 -9.91047 18.651434 -10.068528 2.626029 15.053654 15.315436 0.5212498 6.748523 5.2295136 -3.3607616 4.716573 -18.858889 -8.383201 -5.87619 -1.921498 -9.0968685 -2.4607291 -5.947878 3.682291 1.2309172 -3.8354528 1.9267452 2.7772508 -4.405957 4.9470387 7.088586 2.5797596 0.031633127 3.9698868 -4.286401 -11.439349 -18.470867 24.482277 19.94983 13.310154 8.156766 -8.459087 1.0136867 -3.2701392 -0.26116118 -5.034411 -0.6102152 -9.84975 23.037703 -9.041981 -0.24751996 -17.999855 -2.366182 -0.30830878 1.1528912 0.36312228 3.5652645 2.85392 -16.977053 -0.9056598 2.0089462 -17.46181 -18.376743 -3.2094572 15.566279 5.819444 -2.4421945 -11.383939 7.731499 -2.9088833 -9.835577 -6.5428963 -5.5941367 -5.7391534 19.54243 -12.707744 6.613096 -2.6742702 5.020867 16.847326 8.29213 -0.6560505 -10.928576 -6.3173046 22.938768 -19.944717 10.527391 16.836777 -7.660513 4.468908 5.6158395 2.3271523 -18.573627 -3.1487107 22.232965 14.54029 -4.0108275 -11.341231 6.5731273 15.7115135 -5.4706225 -0.97755015 -0.062152788 10.531596 26.085882 -17.755213 -2.7102716 1.3130991 -18.976725 4.0575886 22.072567 -9.699415 -33.085747 6.3883114 -7.4301786 4.8395033 13.429745 -0.65393007 -1.6497821 -21.934444 -5.9945493 -0.39612028 -1.1040144 -8.025231 18.053705 -3.3331687 26.855305 10.448765 -6.8096085 -16.146135 -4.3548098 3.9683228 18.146769 -4.6031156 5.2756157 -5.844279 8.676174 0.14015327 -10.618321 10.929292 11.27592 -2.382065 -23.735619 -10.099515 9.754167 -3.7965872 -13.382805 0.022494555 -2.8824415 3.805 12.935424 -5.036066 0.82419425 2.0031912 -16.301533 -2.0915482 13.181724 -5.683956 -2.3817658 -2.194653 9.453963 -23.28779 5.7131815 7.109754 1.9164791 -4.3029923 -4.041989 -7.933931 14.512931 5.9228077 -1.3676134 15.538951 3.436911 -5.858261 9.1085205 5.053466 -0.93375385 6.7594476 -2.7161293 -11.700253 7.367667 -23.385136 -16.696892 -5.7186623 -14.627459 -3.8756022 11.744509 -6.876476 0.5612693 -8.343226 12.969336 23.550615 9.655797 -4.2414393 -10.56884 -1.7208796 -9.403523 3.9205267 -0.13575667 -9.611044 -0.49510267 -13.7980175 -10.717135 1.6984147 3.270487 -4.3664913 3.1725447 -1.9131552 -7.1453156 3.6366346 4.635045 21.988363 3.463058 5.2093596 -8.897937 -1.2151631 9.5750475 -13.410872 -3.395542 -13.448511 -3.1428962 -12.261377 -13.393913 6.3604965 -22.881626 -0.9243567 -0.5327294 2.442108 1.273302 12.787893 4.9697366 -8.59278 -1.3900054 23.01842 21.514545 -7.0781775 10.617861 16.050613 5.095732 0.46047965 -22.692663 -16.164862 -11.268559 18.365334 13.81655 -12.245226 7.454356 -2.7913918 18.127115 4.5640945 -1.2502903 1.2694074 16.992247 -2.0183651 5.389775 -13.403255 10.114123 -9.643608 4.636775 10.339142	(E)-trans-miyabenol C is a benzofuran-derived stilbenoid that is a homotrimer obtained by cyclotrimerisation of resveratrol. It has a role as a plant metabolite, an antioxidant, a serotonergic antagonist, an apoptosis inducer, an EC 2.7.11.13 (protein kinase C) inhibitor and an antineoplastic agent. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol.
6921434	-0.36062986 3.1448753 0.6767888 -2.7560828 0.03948311 -5.261557 -3.5140302 1.530125 -4.1088 2.165335 3.4245229 -2.7840292 -0.117633566 0.18118289 0.23363298 -1.9550223 -1.2841603 0.32681328 -3.2606342 2.0977933 -4.657858 -1.8014882 -0.9611381 -3.7756984 0.29040453 0.7141056 0.43007392 3.0370252 -0.32901418 -3.624268 -1.9282943 -3.8651388 0.025053203 1.4903252 0.6349149 2.1250489 1.1244038 2.2199738 -0.19094236 2.8577466 -3.0240633 -0.5869287 1.5574216 -0.45291975 -2.8315744 -0.19039044 2.9942667 -1.1278822 -1.7530196 1.5780944 5.2319775 0.6742416 1.9834268 0.98203826 -1.0265483 -1.1513642 0.6548566 -2.4756882 -2.8161073 0.31038368 0.20790035 -0.45846242 0.7470148 1.4383035 -0.7137412 1.970893 -0.22001176 -0.7368739 0.1715625 0.2738097 -0.08007783 3.2207026 -2.06225 -0.08389737 -2.3401482 -0.32288834 -1.9642847 1.9024928 0.5676613 3.946048 0.092845194 -2.7816741 0.2750007 0.8265574 -0.634786 -2.4057386 1.7756081 0.31413695 2.0381181 1.6001463 -0.5617927 -2.1714926 -0.8880261 1.4148414 -1.3388128 1.5582741 -1.036522 -0.13148639 -3.8012924 -1.0378636 -0.32773244 -0.6499904 -2.1647034 -2.7160041 -0.0068838596 -0.13804384 -0.46363187 -2.4389384 0.43619475 0.63120365 -1.4496148 -3.458013 -3.5384812 -0.17533094 3.3651958 -1.6919618 2.878258 0.64423543 0.78624845 1.6951038 1.7699534 -0.98065466 -3.4574404 -1.3748167 2.687474 -3.423565 2.229487 4.2120786 0.64830625 -1.1520777 3.6957755 -0.118075706 -3.5163937 0.9138317 1.369483 0.9629887 -1.4837697 -3.441639 2.2510228 -0.1334725 -1.3545419 -0.20078255 0.8116017 3.664429 6.358716 -3.5051248 1.2415066 1.3272343 -1.7722081 1.3997751 3.9479291 -2.016364 -6.5342264 -0.045039758 0.2566764 0.37482223 2.4898443 0.3896671 0.89491856 -2.9269764 -2.0911505 0.46390387 -1.3175255 -2.6524034 1.6233807 -3.0115426 5.0052557 1.5520577 -2.2784574 -0.028932258 -0.9645327 -0.032342 2.9842694 0.08046215 2.1941373 -2.0581717 3.70466 0.27951592 -3.052064 -3.4698944 5.253892 0.41807526 -2.671847 -0.088038996 2.0670238 0.41294324 -4.6016374 1.9201387 0.3161363 1.9500589 4.7629104 2.1065068 -1.0205275 -1.7625523 -4.868264 -0.23125048 2.253467 1.3452237 0.30586493 -0.48307687 -1.8697152 -3.5780263 1.5007254 2.6054077 0.8892561 -0.34360033 1.5938163 -0.4248325 3.4433777 2.5063896 -0.24329513 2.272778 0.015391655 0.75646496 2.1211414 -0.3498393 -3.4000063 0.34669438 0.51212436 -1.2461605 1.4641985 -1.6940587 -2.2048926 -0.7321112 -5.623801 0.12291438 2.3250637 -0.41773042 -2.1313205 0.516889 0.6669844 4.818159 -0.19296002 -1.0737886 1.0695462 -0.5151352 0.0056001097 -0.50635284 0.53285056 0.10180031 1.3574144 -1.3006288 -1.5053047 -0.8206009 0.5771813 -2.2414408 -0.44294104 1.0861918 -4.1213064 1.5533987 2.4029677 3.7298214 1.1022125 0.10976459 -1.7840345 0.4134217 3.106052 -3.1613784 1.132632 -2.3427196 0.18251532 -1.7253789 -1.064442 0.12024667 -1.488084 0.36432487 -0.7840039 0.3616913 2.7356186 1.4158807 -0.3776636 -0.28097832 2.1294773 4.3639946 5.627531 -2.214415 2.1523654 1.5405418 -1.9199088 -1.6396158 -3.4605093 -3.0617988 -3.1479962 2.1745787 3.0482302 -0.41503352 2.1950202 -0.035480224 2.2205586 -1.210233 4.121991 1.738771 2.6460345 -2.7116547 0.24088539 -3.6997545 -0.2464602 0.60956055 2.1084628 2.313356	(R)-3-ammonio-3-phenylpropanoate is an optically active form of 3-ammonio-3-phenylpropanoate having (R)-configuration. It is an enantiomer of a (S)-3-ammonio-3-phenylpropanoate. It is a tautomer of a (R)-3-amino-3-phenylpropanoic acid.
91846940	-9.401496 23.308735 13.914457 -2.4070399 2.3756526 -65.4436 7.77031 -1.1299694 39.59148 14.8756695 -1.0517981 -16.512945 -31.617544 20.594076 17.432394 -10.74791 17.477917 -29.286648 -77.85699 37.716755 -18.959026 -48.53058 -37.46643 -16.79178 -29.174719 6.9044814 9.162184 20.472855 4.823382 -19.318893 8.224873 -6.646936 9.96984 28.940693 55.46927 -0.14259818 -17.571255 34.19542 8.380667 0.26288944 -36.042774 13.493856 -6.714462 3.8027017 -9.946086 0.38254315 -3.5372775 24.70418 -3.821524 69.56805 23.87066 -10.733299 33.69836 6.1142473 50.453274 -0.14407691 -12.960963 32.457066 -13.048148 -8.26216 14.53792 -24.20959 3.363774 18.050545 -20.538239 -0.38562953 14.99652 12.987633 -2.3988361 -24.677128 2.237246 15.503801 -33.71202 14.382218 -0.36056352 -22.330341 -56.692036 37.003963 -2.8492477 7.700518 -30.765444 -23.735235 -18.362242 9.563457 19.019926 -7.512832 30.170748 9.602587 26.869814 -11.144418 -3.7374911 -0.3193156 -1.6201656 11.888038 -6.2644215 -17.413658 28.259855 9.899938 -0.06802538 -11.990868 32.359306 -2.2941897 -45.82083 -1.9119049 29.229122 13.79647 -4.3548784 4.6174335 6.018932 17.021484 -24.271778 21.186533 13.080378 -6.7682405 48.364773 -31.65375 -14.884391 17.472967 33.879517 27.484333 31.25937 11.941641 -38.391193 -11.741902 22.785027 -64.75633 53.796 26.576946 -40.352596 26.671373 0.18908703 14.189104 -41.27885 55.88003 69.686386 15.214032 16.897327 -11.731231 52.002804 45.25972 -28.391348 -0.7401696 12.8868885 15.4187765 73.5758 -26.26493 -25.40672 54.354744 -42.126236 7.672117 29.027475 14.360597 -31.703793 13.137099 0.41549706 19.22997 61.09788 34.373566 66.03917 -13.675482 -61.40618 2.4554832 -29.83986 -1.8406113 20.125376 -8.988385 92.54009 25.262833 -37.0887 -0.0887089 25.936422 36.707077 28.016949 -8.424669 -11.126337 1.3274881 44.06367 42.631233 -10.529009 -7.548089 -35.427834 8.239869 -31.978046 1.1728357 3.6905098 -12.0914545 10.128198 -27.113514 12.358749 -2.906779 21.754562 17.463419 7.9713964 22.851025 2.2451208 24.763628 6.000619 3.086304 7.1510396 8.483789 3.1402006 -5.497249 18.224684 45.11774 17.91136 -3.7010846 -7.7529197 2.377883 -1.8950644 27.237898 6.360231 -9.14973 -25.265774 -13.687605 -17.22471 27.856884 -7.9288397 0.32390684 16.562119 -19.989868 -7.933084 -2.3191564 -2.5008435 32.03139 -13.983303 -31.676285 -32.052982 11.370632 14.820408 17.553976 -0.35518038 8.640516 8.801752 4.6303234 -7.4495873 5.136941 35.89012 -3.2371025 -46.77138 -20.364433 -9.943406 -3.78782 -0.5163129 -9.21414 27.51254 8.335072 5.353853 -23.616257 -9.2395315 -6.0954638 11.469866 10.928492 -21.411581 17.928827 21.446716 27.16385 0.12038855 -48.89171 -21.42426 12.13528 -23.151482 -22.859549 9.109139 -4.8489637 7.0995827 -14.547688 23.168194 19.677238 34.127502 -8.0312195 3.9572134 2.214316 4.4803653 3.5904202 51.24586 46.57996 -5.6160755 -22.86671 24.704987 21.928238 1.4914684 -9.245766 7.6148515 1.113432 33.419823 -30.210535 -19.314564 -12.624751 40.61783 11.077015 17.669294 -19.589071 57.34989 -5.039347 15.617816 -49.82527 -8.698556 -12.263795 28.405518 12.835523	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is an amino octasaccharide consisting of four beta-D-galactopyranosyl-(1->4)-beta-D-N-acetylglucosamine disaccharides linked together by (1->3) glycosidic linkage, but with beta-D-glucopyranose replacing beta-D-N-acetylglucosamine as the terminal monosaccharide.
5282347	3.6563683 2.7988572 -4.507449 -7.962773 -6.36316 -0.5360577 -3.2021897 5.08356 -0.49343306 5.060721 8.392216 -8.021719 5.5094776 12.962867 5.7420626 -5.7131605 11.033193 -0.5717677 -14.119287 -3.565399 0.13338518 -8.307714 -2.7517262 -7.645681 -3.4815629 -0.916029 1.8777343 19.848953 -4.9726543 -6.8236094 0.28394282 -0.87821424 4.067448 6.1025844 9.675145 7.151393 -0.17444006 5.683117 0.3070547 -2.230976 4.521417 -2.1688814 2.8368013 -13.286931 -4.304651 1.1327883 3.8257897 -1.0515642 2.9350717 7.7098274 6.3697267 -5.357094 7.707468 10.155691 2.931032 1.5282325 -4.1168914 -3.494847 -1.3643565 -4.863957 5.4047027 -7.504052 -1.2169298 11.002167 -4.2704496 0.5947601 2.5827818 2.2769887 4.4459453 0.09677148 4.248608 0.5405126 -9.95518 -1.2905214 -1.1149226 -2.27664 -5.302593 8.55316 9.466044 1.3933659 -4.138105 -1.7208673 -1.6659758 6.761853 2.250957 -2.536386 0.46001083 -5.8886175 10.257343 -4.8024406 -1.9848802 0.66130257 6.276728 -0.60255075 0.119783744 4.1985435 4.235741 3.4075382 0.20335218 -1.0707233 2.3765497 -10.6371975 -9.242814 -3.4439864 -1.5691587 5.67564 -1.0000409 -4.84746 4.809686 1.7668284 -5.1745095 4.1285343 -8.516432 -3.837385 0.7143658 -5.726413 -1.6736647 0.46485698 5.230009 13.951496 8.082916 3.1654644 5.49714 0.60959196 5.9231954 -16.586622 10.881415 4.8490295 -3.6922312 10.169819 6.018041 -1.1809895 -12.886745 3.8785834 12.049571 1.1782515 -1.3844318 4.4193573 17.17813 13.256882 -8.545432 -2.0418293 -5.2477784 7.8651175 5.5654216 -20.306946 -5.060194 3.7125106 -12.86903 0.7556581 -4.503358 -2.3011217 -20.03417 6.9885807 2.548277 -2.455638 6.1239734 10.412766 11.845943 -9.196984 -12.087387 4.0604243 -2.8330178 -10.670114 2.044449 -0.3175022 4.252236 12.479736 -6.264943 -0.27402854 1.7769046 10.331182 0.9014751 2.5905032 -6.179532 -3.767785 8.095058 9.187037 -5.524171 -2.6731274 1.6180775 0.4490662 -10.081644 -2.358052 7.3608727 1.0528978 -9.173116 3.6399472 1.5218428 4.1786914 4.589923 11.262716 2.9400756 -4.169838 0.6177086 -0.9661624 6.224908 -3.420689 2.7074835 3.1302836 0.060740706 -0.8946216 5.2298017 6.6613126 -3.1579268 -0.8835772 3.017784 -5.2896705 4.9212084 1.8983092 -6.359537 6.1740885 0.35131237 -9.295767 4.960211 -3.1086717 4.079336 0.3881829 5.894349 -0.9718944 1.6829149 2.8084764 -9.131285 3.2781253 -11.008243 1.9927095 1.7454576 -0.5902657 1.7585019 -0.1330528 4.11041 5.8783226 -0.41772386 -7.364948 3.372245 1.6154485 2.4128008 -3.6888213 -3.137254 -9.015589 -1.0883341 1.2567841 -3.4255142 -2.0839803 -3.8685718 2.1336606 2.5367103 2.3225417 -5.092779 4.8826284 1.6982378 2.0654054 2.714277 0.08429606 -0.13759202 -1.9640728 7.225822 -5.604826 -0.95352006 -6.2356334 -2.6607926 -8.837663 -5.847431 2.512809 -4.9408493 6.196951 3.112038 1.8708224 3.3275285 0.43502375 -1.2705889 -3.6210208 4.0025253 9.624417 2.6058917 0.5210663 1.1426406 6.9359813 2.808886 -3.0667262 -16.189661 4.4450283 -8.385765 2.047736 6.561611 -4.4112606 -3.0021002 0.21976694 12.507029 6.011628 7.6642666 3.7454183 9.378862 0.058323972 -1.9094722 -10.43054 3.5978575 2.7363746 1.1798178 3.3009033	Alpha-tocotrienol is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5, 7 and 8 and a farnesyl chain at position 2. It has been found in palm oil derived from Elaeis guineensis. It has a role as a neuroprotective agent and a plant metabolite. It is a tocotrienol and a vitamin E.
5281612	-3.821938 1.9297943 -1.2120126 -2.6086297 0.418703 -8.321632 -6.480655 2.4821343 -0.5897282 1.2534055 8.544868 -9.611997 0.73439825 13.385328 8.377986 -0.8015656 5.419099 0.4532998 -12.489212 5.8682604 -3.7799659 -5.270966 1.6155739 -6.0197344 2.480504 -0.58335197 -2.191893 7.823929 -3.51179 -2.2966394 -0.16939712 -1.4372814 4.9705496 4.371882 0.14059958 4.4009476 0.4941487 2.0757833 2.0580661 -2.2798166 -1.3711569 1.7734183 -1.678822 -7.5152926 3.2481332 -2.9542031 9.275327 -4.732427 2.6132734 8.23231 6.829599 -0.8819342 2.7710729 4.2103295 -1.643116 2.3707488 -6.970091 -4.7417192 -3.7173352 -1.234088 -4.066314 -3.3535216 -2.6964195 1.475364 0.056343995 -1.9523351 1.2049354 2.2764173 -1.3340108 5.0908237 4.454759 -1.4333438 -0.41950667 1.6081276 -3.2219322 -4.4663544 -8.067244 11.693687 8.13301 7.7252717 1.0560942 -4.9491224 0.400038 0.032100283 1.5432644 -1.2075466 -0.86069417 -3.0539565 10.816283 -4.42291 -1.7249374 -7.558807 -0.33199972 -0.7318605 3.009775 0.89078176 1.5478215 0.76363266 -4.74763 0.36464462 -0.92605907 -7.969341 -7.567573 -2.230058 5.400346 2.0311813 -0.30058575 -5.4570537 2.8698945 -1.1688569 -5.379421 -1.7947409 -2.6131701 -0.34605062 8.366835 -4.081158 1.1969374 -2.204472 2.9291856 7.1573954 4.909546 0.36121565 -4.9733324 -3.1332743 8.35364 -6.9947658 4.7972507 6.2286496 -5.612276 1.6096101 2.561193 1.7313095 -7.9146795 -0.23459348 10.915932 6.4336743 -2.2814133 -3.7961533 3.5851839 8.273228 -3.8440034 -3.0356464 -2.1586552 5.4827466 11.155931 -6.4935737 -1.0590645 0.11740728 -6.4010715 0.5637106 9.484253 -3.4585853 -14.795304 3.071022 -4.907835 3.545575 5.984398 0.89336526 -0.44798887 -8.552533 -2.9436264 0.40606773 -1.6551346 -3.4265704 11.355283 -3.6786363 10.934237 5.0447426 -2.4125638 -4.7289977 0.41025245 2.8400488 6.464519 -2.6480916 2.514449 -1.1739593 4.926063 1.1313628 -4.4366264 3.6098528 4.909667 -2.4166875 -9.37017 -3.5650153 3.954786 -2.42808 -6.610953 3.9486153 -0.16677836 2.3177264 5.1622963 -1.8206477 0.6842653 0.5831915 -7.7386622 -0.84753126 3.7068946 -2.564659 -2.1732533 -2.4467988 2.008548 -8.427017 1.9960455 3.029976 -1.6021864 -0.48745814 -1.6943287 -2.1499693 4.869661 2.6053379 -2.4355698 6.626215 0.3693112 -0.112391025 4.1502695 1.6226178 -1.1718723 6.0566564 -1.4314449 -4.038008 2.2744637 -9.138019 -5.8948307 -2.9481387 -6.221999 -1.5227263 8.306534 -3.6531644 1.5883914 -6.1337266 4.0635214 10.419834 2.9069595 -3.0613387 -4.5727396 -0.3275403 -2.274344 1.8272111 -0.25895506 -2.85442 0.8128475 -6.5089426 -5.8042603 -0.38005525 1.9728651 -2.3227873 4.214353 -0.79515034 -3.2624838 1.7024843 1.0195844 6.5189314 4.689273 0.81727237 -4.0822506 -0.7304145 2.650884 -5.681355 1.2071056 -7.49437 -0.08362807 -5.5388145 -5.783124 5.4947753 -8.446283 -0.25243783 -1.7588644 0.6807173 0.68397963 6.1211996 4.3022304 -3.840005 -0.43016374 11.385644 9.958278 -2.4336486 4.9478683 5.77878 2.801047 -1.1954565 -9.192322 -7.168873 -5.5432286 7.0888677 6.515748 -4.6204844 3.8429053 -0.08165221 8.048106 1.8383182 0.2776121 0.9279576 7.0130095 -2.5428944 3.078437 -3.56089 1.9367516 -3.1972709 2.1849928 4.5196495	Diosmetin is a monomethoxyflavone that is the 4'-methyl ether derivative of luteolin. It has a role as an antioxidant, an antineoplastic agent, a plant metabolite and a tropomyosin-related kinase B receptor agonist. It is a monomethoxyflavone, a trihydroxyflavone and a 3'-hydroxyflavonoid. It derives from a luteolin.
32510	-1.7332791 -0.006474659 -2.633391 1.6712058 -1.3108059 0.8189645 -1.3488635 -2.0990279 -2.9898126 3.3303695 2.6952806 -0.28993338 -0.30487946 3.3268867 -1.4861802 -0.9755183 4.2008314 -2.4068198 -6.2257104 4.2910733 -5.564251 -0.689697 1.6900119 -1.5608594 -4.5422235 0.051215667 -0.63717353 1.4934944 3.0484874 -3.8499784 -2.1945891 2.393048 0.8534193 6.9216514 1.516728 0.026664075 4.7383795 3.2382388 0.11011807 -0.33092105 -1.7757562 -0.06371671 -0.032532424 -2.035894 -4.8062716 -0.88042176 2.600745 -3.3904126 0.20382091 -1.4916873 3.483863 1.5612674 3.3030581 -0.5797586 1.1058894 4.253516 1.8815097 -3.4679544 -1.6772841 -2.848796 2.5960753 -0.35105008 2.3430452 3.9280481 -1.6114315 1.5853293 2.639752 -0.027950998 2.6593156 -0.4760829 -2.7277536 3.2386622 -3.4300466 0.64584064 -2.2093441 -1.7060294 0.7706936 -0.20440167 4.377258 -1.285065 2.971923 -0.32312143 -1.2660993 2.0749264 3.4359334 -2.3392904 2.3695533 0.9992543 4.626597 1.0860503 -4.9465394 -4.392399 0.871924 -0.08605538 -1.8326987 1.6387398 3.8856983 -1.1938398 1.0336386 1.6556762 3.4718947 -1.4101759 3.1042097 -0.81346154 -3.4538376 3.748877 1.0166665 2.2646182 -0.27144116 5.0872436 -4.450581 1.5726805 -2.7185307 -2.805036 -3.07162 -0.15913647 -3.7465594 1.8421726 -1.0171683 0.43764096 3.3906913 -3.3080559 -1.5677006 -0.3103936 -0.97587013 -5.654029 6.1817255 4.9165106 1.2107276 5.1698737 4.219932 -4.606046 -7.138671 4.1720624 2.8498704 1.990677 1.0484672 -1.77368 1.8217663 -1.2835985 -1.0512097 4.0108843 2.4364939 3.176745 4.3112097 -6.6891317 -3.138774 4.0404677 -2.8218787 1.031608 -1.6258622 -5.2304497 -0.7935958 4.873812 -2.2283459 -2.7967613 0.98535895 3.5208654 1.588944 -1.4288839 0.43255654 -0.27987808 -2.0244858 1.3185594 -2.8482428 -2.2508411 6.244872 2.3678663 -2.3553565 0.21233195 0.4531036 1.9116273 4.409937 2.8070962 5.2186522 -5.4020915 6.54899 1.4764514 -2.5647933 0.3705405 4.6532035 1.4002209 -0.21643624 -0.68719876 3.7708967 1.148679 -7.166419 3.5587583 2.5186126 2.1336007 8.230846 3.0688887 0.41867983 -5.782232 2.839879 -1.6910777 2.4015188 -0.13407055 -0.4208538 4.1993876 1.0475545 2.3404186 0.8310224 0.84220773 -1.2237142 -0.26323888 -1.8007051 -1.0086389 2.0531445 1.9947498 -1.7570536 2.7727985 2.6844215 2.2904723 6.1672196 3.2104886 -3.3534107 4.610356 -3.762946 1.3371127 2.2435124 -2.6411674 -2.1394792 -3.651432 -4.337995 -1.3573307 0.22933465 0.5566254 0.9602829 0.5869787 4.8215585 8.064124 -0.52075684 -2.1859026 1.8009199 4.792239 -2.8113868 2.1394506 -0.43202648 -1.5022223 2.415765 1.2258554 -0.9970678 4.5635056 -2.8132982 -1.4882478 3.6391904 1.8387139 -6.5309954 -1.1716071 1.1601593 3.0809383 6.260698 2.0021005 -3.384784 1.8952687 1.887551 -2.4893572 0.90172744 -2.7910452 -0.99985325 1.9505112 -2.6304805 -0.08434242 -0.79510206 -2.1111937 1.9576728 -0.6827368 2.1166255 0.3912201 -0.34809485 -0.28730258 5.053879 1.68467 6.6310244 -4.5887294 -0.67664737 2.2003012 -1.3100822 -3.2268493 -5.0724835 1.2276827 -5.292147 2.899943 1.6935385 0.93416715 -0.8432614 -3.57022 -2.038005 2.9039302 5.1478767 0.6997623 3.6831138 -2.6841402 1.6905473 -6.006704 -0.28476265 7.456383 3.1616666 0.40417054	N-methyl-N-(trimethylsilyl)trifluoroacetamide is an N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a trimethylsilyl group. N-methyl-N-(trimethylsilyl)trifluoroacetamide is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It is a monocarboxylic acid amide, a N-silyl compound and a trifluoroacetamide.
44123369	2.2706685 0.5934234 3.151897 -3.1585627 -4.712463 -5.4332566 0.95366424 3.7918525 -0.7261367 5.078073 1.7186072 -1.3663216 0.47558394 -2.7808933 -2.2844532 -3.6211483 2.9537606 -0.41718757 -3.048122 1.1931846 -6.035519 -4.666297 -2.2534726 -6.910264 -2.548799 2.878896 3.2414727 5.3212113 -2.536585 -4.3802156 -4.4045825 -4.135748 1.7569553 4.4217057 2.0649364 2.1214895 1.487826 5.6040998 -0.5746569 8.796945 -3.4012575 -2.5612078 2.0458217 -0.26010793 -4.2328854 2.2323558 1.2110866 -0.43082243 -3.2951639 0.46352753 4.9695168 0.8975322 4.3028026 3.9146533 3.8997636 2.1633801 2.4421856 -1.5756651 -1.082596 -1.0718039 2.466643 -4.033011 0.49552032 2.587137 0.016955018 0.48439637 2.4034693 -0.20942546 3.3347275 -1.5202982 2.3461647 2.8108928 -5.2512374 -0.038788736 -3.6098955 -1.3882788 -1.6833973 -0.766616 0.317279 0.2501267 -1.9713125 -4.444907 -0.858749 0.5252877 2.241272 -1.2362123 -0.36763382 6.451227 0.12742978 1.2948536 -1.1559244 2.7546601 -0.30800584 1.9292527 -2.6911392 1.2906005 2.104414 -0.676616 -0.47562876 0.85718226 3.0950115 0.36387342 -1.7722875 -2.257738 -4.9730415 -0.027296446 -1.3135945 0.13311282 2.1584494 4.0367084 -2.2156234 0.39406806 -4.232352 -0.95061505 0.8860622 0.4560303 1.286767 -0.5355333 2.0311146 2.2780156 4.8631306 -1.7112505 -2.780664 -2.7633297 -1.3003483 -3.6098206 3.3223565 4.6371884 0.1751613 3.2094095 4.0613556 -2.6307375 -4.0156436 1.7619667 3.220294 1.8287249 2.053983 0.2815963 8.812362 -0.5449543 -2.795012 0.10998015 0.8240435 5.78333 5.583544 -7.472898 -1.084949 3.99883 -1.0422376 1.8555579 0.5738001 -1.6811748 -4.6229625 -0.34412965 -0.7968478 1.5894907 4.0854177 3.0946121 5.191032 0.84243464 -6.8496876 2.5375607 -2.013749 -4.5139017 -0.45216507 -4.7648263 4.856643 4.229252 -4.0304947 2.36914 1.2034999 3.0012126 1.4586576 2.0700328 1.342727 -2.371226 5.817596 4.6998224 -1.2692939 -3.8574595 5.5233746 -1.1868623 -3.3333359 1.6772103 1.6968476 -0.28969565 -3.5450337 2.9520473 0.96015036 3.5799558 5.6620026 5.8999944 0.9272402 0.18529901 -3.1475956 3.2947433 3.1408267 1.6984879 0.13296266 -1.2617655 -6.31421 -1.4382857 3.072724 5.272692 -1.9506373 -2.3605645 2.4105835 1.1490147 2.3362925 2.7259488 -0.22925182 0.27067137 0.31861937 -1.5298593 3.6619983 -1.0430115 -5.8956647 -2.7268033 3.8883774 1.5993211 0.7865586 1.2260064 -4.061226 3.4759204 -7.7566423 -2.3712926 0.2902131 2.869947 -2.2858293 -0.1494836 1.2248799 2.4521441 -3.124811 -1.5624993 1.5021762 1.1090319 5.5737762 -2.015795 -1.1106255 0.13372427 3.2250433 0.17363226 -2.0575738 -1.6696373 3.0237083 -1.687814 0.7677118 2.3068454 -3.0915265 -0.11546381 5.7936354 3.0398068 -0.7456827 2.4391444 -2.2012684 0.04730928 4.1254153 -3.343533 -0.6883218 -1.9515212 2.3671901 -2.755352 1.302517 -1.7575327 0.42755747 0.9961501 0.8323292 -1.7601635 4.0532045 -2.3158078 -2.194817 2.0586405 6.732377 5.8501344 4.0029488 1.1383666 -0.18515591 -1.5664722 -4.1680512 -1.8593714 -4.4036136 -0.00029745698 -3.920656 -4.300613 3.4861352 -1.7845074 0.8022436 -2.1609988 2.7405574 1.0034337 9.696547 1.1777078 4.282423 -2.4990609 -1.0047657 -5.3638587 0.035166785 3.1148384 7.3486233 2.2733567	(2R)-dihomocitrate(3-) is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (R)-dihomocitric acid; major structure at pH 7.3. It is a conjugate base of a (2R)-dihomocitric acid.
51042405	5.102682 5.9959207 -0.3771499 -5.5167727 -1.578884 -5.6062813 -7.2017126 4.2299113 -4.531163 6.59638 10.046599 -5.492602 1.9020023 6.0348573 3.1965168 -6.3986244 8.182611 4.5843596 -12.546962 2.2812371 -2.6221652 -7.838902 -4.413876 -5.155367 -5.077397 2.5230284 1.216834 13.19667 -3.0554466 -7.7481 0.45722115 -2.8980877 -0.26647523 4.885582 9.950158 3.6952143 1.8721814 6.4970016 -1.8804581 -1.3914937 -1.1803058 -1.1305479 6.7972026 -4.69702 -5.347981 -1.8547091 1.7413127 -0.68608 -1.2596139 1.8764725 7.5742693 0.4622134 5.603685 3.7394338 -1.7955883 1.2238587 -4.399206 0.5879091 -0.036172822 -1.5684333 4.4113307 -5.0413504 -3.1646686 11.105004 1.238287 -0.6562833 2.2042873 1.9579656 3.4291558 -4.902028 -1.2496926 -1.8276234 -5.96045 1.6196659 1.6032176 -0.2791594 -3.8069825 11.864084 4.6754622 6.913689 -1.6235013 -0.60646564 2.78394 8.247439 -0.9179698 -2.9691896 0.54151595 -5.2349615 11.490562 -5.940542 4.1467757 -1.274448 2.710098 -2.2386317 -2.17216 1.7397178 -0.592792 1.9768574 -3.5867286 1.0670209 0.44292867 -4.969246 -6.271141 -1.5095186 1.7378515 8.243783 -0.15649915 -5.806175 3.2243052 5.108839 -5.305221 1.5630877 -5.717098 -4.670459 6.1526594 -2.8700585 -2.3250155 1.4888843 6.0334997 11.449032 7.4579062 1.0110923 -1.5809746 0.044809084 11.173251 -17.320213 8.244858 7.2588725 -1.8534317 7.89825 5.5410347 -3.189224 -6.635793 3.4142003 10.887988 0.5703319 1.9496793 -0.3480871 6.8996897 7.445536 -2.218186 0.8419786 1.7021706 4.9408255 8.203684 -11.25601 -6.251001 6.697824 -8.544396 -3.3654363 2.108876 -4.3175154 -11.169597 3.4909322 -0.10179123 -1.2140633 1.15659 5.39061 9.328654 -6.584438 -6.6404476 3.5958948 -2.7773993 -6.1612897 3.219223 2.5775976 10.028805 9.850741 -6.0296164 -1.3981813 1.0055268 7.813002 0.9835874 0.94694227 -2.7000413 -1.9238464 7.0909066 2.4610815 -7.3837585 -0.70054066 2.1903563 1.6111839 -9.964033 -2.167109 4.7893257 4.361623 -8.600221 2.1791039 1.890388 3.689657 6.072827 5.876165 -0.89016837 -3.729147 2.6120994 1.3565747 8.78731 2.1589234 4.5729904 3.2052076 0.38091293 -2.6236992 2.1901042 5.7531033 2.1843536 -2.480861 3.961437 -5.482494 4.7208147 -0.06815271 -1.359859 3.9983227 3.2958636 -9.1202545 4.4956975 -1.4211422 -0.27658677 -2.78819 1.9761184 -1.4854181 2.4846742 -2.6914825 -6.7759724 -0.029820591 -9.840032 -0.5575211 -1.2991166 -0.9830291 -0.019026209 4.207326 3.8402197 5.537711 4.1338115 -2.461594 -0.3363455 -1.5387632 3.4357808 -0.3472925 -5.123429 -8.844937 -2.1018429 -3.994457 -5.620165 -0.7872916 -1.7574645 1.2251122 -0.34227437 0.31121278 -6.626916 1.9714049 5.3576527 4.455642 0.5815183 0.198878 -0.050297678 0.71530193 8.380395 -4.32768 -5.073128 -6.939737 -1.6804408 -4.5767374 -5.1950903 0.7671166 -3.0048509 -1.8672421 1.9317014 -2.6645305 5.87315 0.7718943 -1.5425445 -4.8166375 0.35124588 7.640583 5.4402795 4.198983 0.43903735 6.387159 0.9227696 -4.4887457 -12.229999 -1.8239331 -4.9593377 6.2677956 5.2494082 -0.24078855 -2.792665 -1.0691378 11.05129 6.6182203 5.2188606 1.41151 10.53674 1.4423311 0.23037942 -8.088756 4.681601 -0.77689373 3.2184525 6.59899	Plakortolide R is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
4479243	5.018064 2.5470617 -0.59959733 -1.9347122 -2.6883717 -0.29995862 -2.6553433 -0.31264377 -1.3877414 2.1820328 2.546971 -1.7909892 -0.32362166 1.9781812 -1.6822352 0.57161486 2.4789999 0.31566483 1.4207907 2.4410443 -1.9973769 0.24994381 -4.182765 -2.344357 -1.6390971 0.74262583 -0.14580964 5.456962 -1.3237807 -0.54190505 0.6120196 -0.24748418 -1.2439593 2.697349 3.7659976 -1.6446128 -0.7597156 1.0449438 0.35085282 -0.04195109 -2.9433403 1.1509994 3.4395075 0.85197276 0.028646737 -1.3617096 1.9983578 -3.0343134 -1.3177451 -0.32187462 2.7526996 -1.912168 0.906399 0.37641734 1.408211 1.8841128 0.48611012 2.2127688 -1.6001475 0.39224127 2.4267852 -2.2730877 -1.9499166 4.630981 0.6627182 1.4416004 -0.39573717 -0.1317761 0.9588639 -0.31313318 -0.67445457 1.1417062 -1.1886432 -1.9350357 0.5619062 -2.9873505 -3.0675502 3.6822221 2.3495624 1.095702 -1.8210177 -1.9184742 -1.5561312 2.5015485 1.2084738 -2.4492946 0.23090515 -0.5720798 6.512504 -1.9239309 -0.43066242 -0.6867964 -2.2163434 2.733535 -3.6006665 2.6707344 0.38882804 -0.85339713 0.039493605 0.30844003 1.9707953 -4.8163705 -3.6665637 0.5841486 -0.8088674 1.9262543 -3.6923294 -4.403932 -1.4776586 3.1237926 -1.9836631 1.9160401 1.1995459 0.4714184 2.7093134 -1.6483098 -1.0319046 -0.29028413 2.6905308 1.6094499 0.87093574 0.009878948 -0.4266816 -1.8066032 2.7439694 -4.625883 5.0136294 1.0121871 0.19649085 3.380693 0.63873315 -0.31785762 -4.6913056 2.786132 3.0336604 1.6377192 3.8500612 1.7257981 2.4804313 2.0216608 -1.3397417 0.23335135 0.26785386 1.1739762 0.6948099 -2.013776 -1.3288952 4.414661 -0.23091178 1.2693838 -2.2992265 -0.33618164 -0.9779351 -1.1950116 1.7131664 -1.1679558 0.47479957 0.8217994 2.2915623 -0.9790344 -3.8995445 0.8416331 -3.9737382 -1.9779508 -3.2206726 -2.850321 4.26822 2.3739464 -1.7617129 -0.040606633 0.2741977 1.089511 1.5206491 1.9157225 -1.3113862 0.37018913 -1.0790713 4.001918 -1.2314308 0.85790795 0.16578579 3.1648965 -3.0731726 -1.0374899 0.6076485 -0.9064318 -0.29791477 0.391382 -0.45277604 2.4681542 3.665859 3.6888664 3.0413094 -0.355167 -2.7184558 -0.66816384 1.340591 0.25463122 0.4216644 1.846962 1.1182301 -1.0642601 2.6460562 5.0305123 1.3443782 1.7220759 1.5041364 1.5777292 -0.2943918 5.1394925 -1.4121971 -2.4889028 -1.321288 -0.53339785 1.1588719 1.0668272 -0.60385627 -4.4519 -0.108379416 1.618861 2.918349 -1.7395154 -1.6785114 -0.7982821 -0.7854663 -4.1281047 0.3599416 -1.595605 -1.0225751 1.5236592 0.2770168 0.87622666 1.8306714 -0.8312715 2.2907445 3.2764711 0.61378294 0.4958766 -0.53650606 -0.69398856 -0.9558677 -2.9476557 -2.7542198 0.3127374 -3.1852155 -0.55699444 2.8536165 2.9755309 -1.3629222 -1.654581 1.3544574 2.6153228 0.7300803 -0.84284854 -0.16816163 3.1425595 3.2489104 -3.6850708 0.5727334 -1.9346948 -2.4251103 1.5306966 -0.98743504 -0.71772915 -2.6467466 -0.8130627 -1.6356004 -0.95674527 3.8129735 2.0600417 -0.3203494 -1.0372446 2.8110147 4.5467863 2.661335 -3.5646272 -1.1913202 -2.3574252 -3.300332 -2.9754303 -4.5722914 -2.3837945 -3.5420878 -0.85556686 0.009884298 -2.5859268 -0.0921292 -2.7323012 1.2322147 0.1302463 3.3301 -0.09679459 3.2957497 0.55975294 0.52661943 -5.699538 -0.74916935 -1.415774 0.46643072 2.9297512	Homostachydrine is an ammonium betaine that is pipecolic acid zwitterion with methyl groups substituted for the two hydrogens at the nitrogen. It is found in in fruits, seeds, and leaves of orange, lemon, and bergamot. It has a role as a plant metabolite.
46873825	-0.41731536 15.460016 -1.9764938 -22.252079 -8.463311 -26.375555 -4.3185654 13.418552 2.3028233 24.534937 18.241234 -16.808285 8.537768 11.8243885 13.632267 -20.169617 16.835087 -5.493063 -51.34725 -2.8455586 -5.140338 -28.33796 -22.782936 -27.893246 -18.466053 -1.2686583 10.570835 46.873978 -12.431317 -22.712372 -2.0634665 -2.2489944 9.4798155 14.55099 39.38922 13.170921 -4.4444356 22.910385 3.2847886 -0.45840245 4.277576 -2.6895342 -2.9126408 -19.224237 -26.555204 9.008258 0.3910212 11.168491 -4.4252696 29.665813 27.668633 -12.815323 30.92842 25.696512 29.897558 -10.111208 -11.091927 1.9294297 -8.344405 -21.363293 17.873995 -22.705193 6.8519297 33.996864 -17.414543 10.996626 12.371591 -6.710747 22.397081 -6.0865355 14.086389 15.902484 -42.932755 10.8231 -8.546709 -2.5273128 -34.79559 16.731377 10.685508 -9.4364605 -26.05266 -7.05386 -13.265773 13.524087 9.376612 -2.9837487 13.747641 -2.5357 26.506725 -9.737838 -5.3516645 9.896601 25.27251 8.585346 -4.9326787 -4.284523 25.889585 0.9394953 12.074839 -6.7696033 19.915525 0.18013564 -32.037373 -12.5330925 -6.4629483 13.560619 -4.4058704 -4.6421933 17.476082 20.955334 -19.1565 10.510671 -26.783293 -4.7028728 6.7068167 -18.0848 -15.601848 13.773054 23.772541 37.251873 31.80192 7.428471 7.6018367 8.135501 12.530215 -56.16591 40.231148 32.17061 -15.125739 32.50136 16.749876 0.52848727 -37.814983 32.696877 43.620407 -3.7685428 4.0041866 5.9803905 63.727283 36.332096 -23.789127 -0.56793094 -1.5948555 23.905016 37.12822 -67.833336 -13.039156 28.089527 -48.659138 7.437743 -5.0463395 3.0789142 -49.907345 20.781887 10.4146805 0.23022424 33.57245 42.791107 60.40035 -20.776352 -54.14163 10.377216 -20.076033 -23.569754 13.948139 -6.6289234 30.807978 33.661053 -30.739307 6.64566 19.495451 37.51932 6.0094986 7.762799 -18.865473 -10.478999 46.984062 35.624733 -16.253008 -17.629034 -8.819736 2.659127 -27.698502 -1.1247525 24.490017 5.9669814 -9.145367 -5.593142 4.6404552 4.9651947 9.103455 38.88184 15.064151 -5.873882 2.990716 11.7023945 20.983597 2.326727 5.722084 14.018637 -6.291423 -1.8368201 19.201488 27.249352 2.626835 -6.135444 5.81095 -8.961839 8.508682 10.900579 -13.807131 7.06339 -4.8967385 -25.672417 6.293167 1.781752 3.770564 -1.8850948 28.677706 -8.816223 -4.2102246 24.126842 -20.796318 21.104662 -36.61283 6.5952177 -19.270172 11.459298 1.3742527 13.038375 2.3312333 9.6741905 -11.642958 -15.321198 6.823175 5.4278407 20.624908 -16.38992 -25.215391 -26.739655 -4.8952937 10.957842 1.0798347 -14.729847 3.4100518 10.19312 0.28739238 -7.2371316 -11.426518 20.391668 12.502052 0.9705948 -2.1083996 8.169481 9.379886 0.30850405 13.87021 -30.249031 -13.514299 -4.019114 -9.871584 -33.382908 -9.747249 -2.4844472 5.7992 13.290104 17.2369 14.350958 22.01095 -11.2375555 -11.726116 -4.721963 15.123194 6.4920425 16.028507 32.509235 -5.5510197 -6.9314933 17.971233 7.0049043 -25.346264 21.9496 -15.072867 -4.879303 25.481907 -13.821285 -7.0091553 -8.440064 37.204052 20.827297 28.370825 0.62365186 29.213375 3.4262547 3.156406 -30.47345 0.79652333 10.342833 16.104298 10.675662	N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate is a polyprenyl phospho oligosaccharide where N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units. It is a conjugate acid of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).
676443	0.70647925 1.2178915 -2.2309299 0.04391992 -2.5986605 -1.3503884 1.2248344 -0.41123426 -0.011635169 1.0682894 0.43614432 -1.249486 -0.4299976 0.5670625 -0.23047218 -0.8038186 2.0663207 0.34423298 -1.7966042 2.2053006 -1.065403 -3.0021057 -0.9930061 -0.7636224 -2.0341814 0.9109266 -0.81314105 1.2021319 -0.739413 -2.2389708 -0.31456754 1.0662564 0.543787 3.5932379 2.6455362 1.0367038 -1.6246717 0.13289228 -0.36600238 0.6083576 -1.150995 2.3722682 2.1222105 -0.5033274 -1.6501508 0.834997 0.43558568 -0.1362267 -0.12770727 -0.09031422 0.77429706 -1.0261099 0.9038685 1.3222371 0.41871437 2.7805905 0.25368893 1.1141249 -0.9349013 -0.65133 1.3896371 -1.2300899 0.47492704 4.3457303 -3.3471699 -0.26019892 1.2784622 2.856791 -0.88469917 -1.3528404 -0.7167229 3.0811927 -4.2372966 -2.9386754 0.46274877 -2.82325 -2.3756642 1.5438037 1.7298453 2.220316 -0.70267004 -1.7900709 -0.57044226 3.69662 1.5862375 -1.0079056 0.055702217 0.025474258 2.8355372 -1.1101041 -0.65091777 -0.81290615 -1.6100445 2.1449673 -1.3908317 2.4456682 0.25101808 -0.119754165 -1.514601 -1.163737 2.113732 -4.6786146 -1.6072419 -0.74698925 2.34361 0.31273717 -2.0479753 -2.0994692 -1.7237283 3.4433305 -1.2728369 0.33057925 -1.558577 -1.521104 1.1615909 -1.9790686 1.2154143 0.23399216 0.43751684 2.9992948 0.51975805 -0.1131837 -1.3944436 -0.48016822 3.1030881 -3.852058 4.8976574 1.094807 -0.41594303 2.7387564 1.1246957 -0.46516064 -3.567616 1.9504968 4.390462 0.3631179 1.3991565 0.70798516 4.051081 2.4737062 -1.6087652 -0.15650696 0.3297922 1.5183954 3.0065122 -2.5664759 -3.4685805 3.6964407 -1.5668882 0.4050938 -0.8013613 -0.7697753 -1.5817238 -0.041615218 0.7113396 -1.1885663 2.8013432 1.2067875 2.3915646 -3.3784895 -2.1148863 0.3777864 -3.2824702 0.49886277 -2.356916 -1.5527223 5.819929 2.7987018 -2.1494486 -1.050642 0.12767848 2.0193713 1.184595 0.7221422 -0.45330015 -1.128201 1.5107408 3.7401123 -1.1286644 0.17161086 -0.30671984 0.09670689 -2.9561338 -0.40236682 1.4816431 -0.40765435 -2.5706549 1.2741014 0.8221493 -0.19487482 5.0189834 2.1702466 1.7240965 -1.9482858 0.914103 -0.11959202 2.86622 0.5115789 0.12285964 -0.5568157 0.51399016 -0.23662764 2.0885713 3.1511497 -0.13056311 0.8654361 2.1201797 -0.0113738105 0.28167218 1.6078243 1.7298335 0.9093664 0.36940247 -0.7953937 4.041143 1.4471449 -1.0247974 -1.0732434 0.025185991 1.2627093 2.2598708 -1.6297177 -1.2413611 -0.80802757 -2.3353765 -2.113142 -0.6245078 0.54471654 -1.2716389 1.2045612 0.29754508 1.6659164 -0.46900216 -1.2623837 0.7014421 1.0601231 0.2707562 0.1599194 -1.2052989 -2.0014718 0.80620015 -1.2186824 -1.8552692 1.0802332 -2.358305 -1.8905941 1.003445 1.1440326 -1.5608486 -0.9752497 2.3401217 1.0062596 -1.6198107 0.7164073 -0.06554291 2.5648623 2.760279 -1.5258679 0.8477905 -1.4359177 -2.5066583 -0.780687 -2.988775 0.56554335 -1.5212126 -1.9156232 1.4971709 0.5978466 3.191732 -0.83239746 -0.7806566 0.79666156 0.7285664 2.8264837 1.4030254 -1.2623999 -0.48341045 0.86564726 -2.0150158 -1.7267907 -2.81013 -0.6232974 0.3859164 0.54394627 0.60282904 -1.7468481 -1.7974902 1.7406644 2.4583383 0.78926104 3.8902674 -3.19116 3.2390056 0.15297462 -1.4064691 -3.9928157 0.18779789 -0.7079331 2.3342297 0.7931789	(4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid is a thiazolidinemonocarboxylic acid that is 1,3-thiazolidine substituted by geminal methyl groups at position 2 and a carboxy group at position 4 (the 4R stereoisomer). It derives from a hydride of a 1,3-thiazolidine.
9543228	5.7582846 21.495192 3.8309848 -7.133691 5.696606 -26.346125 -3.1717577 15.462591 5.305669 13.542082 15.97034 -14.170244 0.24797043 8.881925 6.3117867 -8.884868 9.508983 -0.48443928 -34.8598 15.868555 -18.931057 -18.172323 -19.19802 -17.696062 -17.21246 7.0084424 5.5309377 19.56301 -8.160785 -15.456814 -0.97248715 -0.018773511 4.3468275 17.443634 20.973808 9.11771 4.6888523 19.38839 1.2559432 4.172239 -12.170248 1.5453746 -5.492882 -8.320502 -20.363653 0.89693135 7.0548606 0.48502037 -3.1824422 10.153888 20.814617 0.040999204 12.250992 12.296977 18.213198 -5.0291204 1.6542022 0.014994249 -7.5502353 -14.001411 4.833095 -12.301913 11.686963 17.771358 -6.585854 -0.32596132 6.5586386 2.3895512 6.8157253 2.517333 2.4527514 8.917492 -22.18449 9.047515 -1.430168 2.3466322 -19.842907 10.211505 6.593054 7.6098924 -9.139476 -10.317017 -0.98985183 10.560603 2.4157364 -3.3268802 10.075887 6.874888 16.804802 -11.446346 -4.7627587 -1.5559676 8.56235 4.773251 -6.5077324 -1.3585016 14.430706 -3.5654123 4.9618144 2.8213634 10.662107 8.350939 -13.100382 -2.908682 -1.2023375 -1.7105234 0.7930305 -0.6096671 7.6766567 21.988243 -17.944342 -4.345616 -13.813795 -4.024999 13.353172 -3.3040638 -3.9290817 3.876567 13.1777315 15.121979 17.982521 -1.512702 -23.924006 -0.76737916 12.120422 -23.425697 29.826044 16.545181 -5.838633 21.464382 13.432868 0.24929246 -18.999924 19.644474 28.232565 -0.20559934 7.8779497 0.010519043 29.925007 17.838177 -1.2335112 -5.1114445 5.1723275 17.675608 28.430117 -25.808123 -8.4842005 27.310343 -25.013102 3.7938383 15.854033 -0.41920996 -25.30873 4.578242 -7.2770762 5.9491305 20.289812 21.764393 26.278654 -13.275889 -16.947206 2.1084046 -21.84957 -10.167643 9.44231 -12.066954 31.87247 13.403182 -16.543661 -1.9637704 6.689321 12.524617 12.979534 -5.6745586 1.1085879 -6.100693 26.465996 9.94122 -2.8621898 -3.9725337 2.3673878 -3.9398966 -8.542285 -1.2015465 16.725595 2.564441 -3.2452707 -4.7377706 2.354467 -1.1026971 17.161482 12.639608 4.7465158 -5.7265334 -4.5004096 9.117903 5.3882513 -3.4009662 -1.5229145 -2.1186771 -8.822335 -9.667912 12.7599945 16.76609 2.0409868 2.240767 3.2194502 -4.090863 12.953588 12.844606 4.3322496 6.0723443 1.2503297 1.9354935 3.6290197 10.98651 -6.632871 6.9144335 13.961909 -1.4448001 -3.9590924 -6.307522 -10.032316 10.082481 -18.035192 -8.946072 -6.713832 3.1832623 1.1463476 -1.1889259 0.23423499 12.923866 -7.7869387 -6.001505 -1.2564725 1.8151634 18.650766 -4.620916 -5.3736644 -6.470611 5.4795623 0.16882595 -2.2896662 -5.200499 11.779528 -2.6702693 0.7307953 -8.855818 -4.82133 0.07520917 16.121603 8.058283 4.340146 1.3907845 -2.5378582 7.402192 6.9574075 -21.385845 -5.876924 -3.882006 -2.9495523 -11.082197 -5.4082522 -2.5231442 5.451852 -3.20037 10.950204 2.541617 9.45916 -7.9085784 -1.1420084 6.140284 14.046209 -1.1360744 21.392385 7.939264 -4.0998373 -12.691514 -0.54150873 1.5919983 -0.35148418 -4.3414783 -7.3496375 0.469958 12.534825 -9.664085 0.009456374 -6.874761 10.539289 -4.2863846 15.390662 -5.31663 15.458168 -6.137859 2.342223 -17.426716 -1.9046941 8.312764 8.210361 7.9061646	2,3-didehydropimeloyl-CoA is the S-(2,3-didehydropimeloyl) derivative of coenzyme A. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a hept-2-enedioic acid and a pimeloyl-CoA. It is a conjugate acid of a 2,3-didehydropimeloyl-CoA(5-).
124202367	5.191869 9.690778 1.706776 -6.1541095 -3.4998343 -6.275224 -7.240893 1.4234163 -10.919096 8.048893 13.259127 -5.842016 4.9312944 3.2730353 2.3193545 -4.660032 5.7302375 5.48769 -12.8106 3.880395 -2.4156892 -3.1545455 -0.49083364 -8.357643 -6.635541 5.4372826 4.6370506 11.878285 -4.755462 -6.7949514 -1.0187105 -6.215161 -4.597402 4.635355 14.441459 7.3367753 0.8060708 7.025977 -0.26851556 5.840207 2.0651708 -8.0389 -1.096788 -0.26031458 -7.7160273 4.1021476 -0.24032488 1.1770939 -3.5999875 2.5864532 8.844239 6.0054383 6.828321 6.0696607 1.756116 -4.405811 -2.0784807 1.1572924 0.66822696 -4.7521257 1.1737655 -8.337074 -1.5560603 9.921056 2.730262 0.6523398 3.4668524 -0.314763 5.1102586 -10.761562 6.1718025 -1.0129094 -5.2316494 -0.149741 -1.9441812 3.447533 -4.582449 7.582078 3.9174821 3.037003 -3.408795 0.7740456 2.6410782 10.354297 2.0555155 -1.446843 -3.1922913 -0.9859389 9.299552 -6.9648533 2.8009832 2.7819061 7.5533304 -2.7443595 -2.9478695 1.3351284 -1.3335644 1.2212709 -0.31152022 2.9485362 4.875136 -0.39684743 -5.862979 -2.175274 -6.7838387 5.6514606 -2.1534526 1.3775053 4.4374557 5.999309 -5.2402124 -0.48590642 -11.72805 -5.5795536 -0.9267016 2.0304894 -8.082633 7.4185853 6.147435 8.99623 13.569417 -1.0249903 4.4195213 1.8596598 9.196846 -17.63478 9.327359 12.965635 -5.539114 9.2401 9.605252 -6.6462865 -4.534895 1.7211609 7.888184 -5.4420185 3.243251 -0.7241258 11.711196 3.8379135 -1.6168014 0.27273142 3.602277 5.7204404 8.294874 -14.355597 -3.02678 8.309014 -6.562815 -2.0313256 -2.2642574 -2.6576235 -10.915846 2.5360644 -0.62236035 -0.45843375 -1.1408899 8.431914 12.907864 -2.77996 -10.559548 7.795121 0.4667167 -5.190089 9.413188 0.34931642 1.7373488 9.720097 -2.7211437 5.1774945 -1.5517026 8.477342 -0.95273995 3.6299796 -1.1330564 3.0966449 11.253698 3.1464942 -4.4702506 -4.8040075 1.975717 3.0513515 -6.4277444 -0.5954315 6.4880233 1.9213529 -5.3314023 -1.7765865 3.8731103 7.029831 2.826045 10.99357 1.5356731 -2.8338509 3.3671422 6.6620045 7.3528757 3.049677 5.8796005 2.1066942 1.6096961 2.4299126 1.7218357 -0.73235077 3.600258 -4.5185328 1.2080672 -6.2877254 4.7068434 -3.1032498 -2.3816576 3.1341429 7.717765 -8.159631 4.818175 -4.140515 1.5919325 -7.980859 5.0344586 -3.6661894 -2.8093176 8.916188 -5.264156 3.7730477 -14.867122 4.54398 -7.8072147 -1.2939396 -4.531484 5.3838234 4.886729 1.8860075 0.58112574 -5.0722656 4.514423 -1.682044 7.9991612 -4.6827 -7.436112 -8.233395 -3.0496323 -1.658573 1.6258578 -4.446662 0.6409249 5.5106297 -3.8735106 0.9848654 -4.4452696 11.11149 9.043993 2.7766023 -0.6212766 2.7650733 3.7912774 -6.134649 10.403562 -0.8795568 -9.1508465 -5.9869537 6.0423717 -5.073434 -4.302719 -4.37887 1.4796757 3.8573732 8.64778 -3.0760603 8.721572 -2.4781225 -4.8232155 -1.7677549 0.39593703 2.5876958 -1.1910964 11.943747 0.8640769 3.3195374 6.798541 -4.9553475 -7.793637 7.512319 -4.0424933 3.1696932 7.6871862 7.4796844 0.83714306 -3.8305435 7.286548 7.4484797 5.628867 2.495946 4.5289154 -2.037286 2.5721893 -0.40354878 0.7788039 2.40086 2.0153685 1.1009808	9-HEPE(1-) is a HEPE(1-) that is the conjugate base of 9-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-HEPE.
183380	-2.8238177 3.8039467 -3.6106863 -2.9815629 -1.2859495 -8.44325 -2.9187708 2.3424275 2.1383898 1.3056104 6.3038874 -9.559157 -0.46663043 10.170226 5.7117343 -1.3417401 6.7730336 1.5136467 -13.553082 3.202687 -1.97411 -10.266571 -0.061514825 -6.4471054 1.1051425 1.5179757 1.1062231 11.27418 -2.455392 -4.950451 -0.64400506 -2.2241898 3.9232385 5.622608 2.793056 3.692428 -1.9812572 3.7482796 1.064972 -2.227194 -1.2604696 0.3180285 -0.34145766 -8.81648 0.6382583 -2.7275522 6.651532 -3.3150237 2.4929757 9.080102 7.0143723 -0.5649719 5.1916714 6.3443217 0.43363917 4.033582 -7.290581 -3.348806 -1.9217063 -2.2369816 -2.66675 -3.4183109 -2.7292585 3.0686405 -3.1498249 -2.2190306 4.266903 5.4981365 -2.244862 5.6444993 5.534018 -0.25257617 -2.6349506 -0.33051223 -1.805109 -7.0878053 -9.577468 12.741264 10.878508 9.414989 -1.2659478 -5.563691 -0.68674016 1.7839409 2.2444167 -1.2005658 0.09838705 -3.8342683 11.24671 -5.667388 -1.1567101 -3.074076 -1.2839307 0.8035245 -0.11738041 1.9822528 3.715056 1.4929662 -4.474189 -0.135122 1.3817177 -9.094841 -11.193652 -2.2493048 7.0601273 1.228843 -2.0326333 -2.9937954 1.9467016 0.15446128 -5.389931 -2.0670962 -3.3633678 -0.647172 8.12143 -4.0252614 0.59897625 -1.8555807 4.354126 9.730712 6.6768293 0.4943337 -6.739139 -3.5536273 8.916427 -9.215005 9.560783 6.2894897 -5.3916097 4.8223796 4.5721965 0.5717751 -10.685321 1.0999892 14.783015 6.6860585 0.13732213 -1.8695774 8.395163 11.845183 -5.9475193 -2.5680852 -3.7577033 6.2027264 11.319538 -8.651718 -4.4435425 2.0168452 -9.115952 1.3309728 9.029179 -2.632288 -18.467052 3.8668935 -2.5458934 1.7777739 10.313088 2.9147973 0.86369026 -9.144137 -6.530777 2.628954 -3.0821881 -4.0826216 7.852973 -4.8317866 14.094309 6.2096705 -4.4953485 -5.149754 -0.62415737 3.6214983 7.017086 -2.3909543 -0.7611233 -1.9683727 6.0782747 4.1863036 -3.126107 4.325737 2.4258547 -1.7301695 -11.081885 -4.489172 3.6257734 -2.7356608 -6.8756566 5.6315765 1.214569 1.8597467 3.0617442 3.7047186 2.335459 1.5435517 -7.9525394 -1.0456784 5.459025 -1.9323413 -0.19897145 -0.0906139 0.6789857 -9.994087 3.0970013 5.4999614 -0.45502833 -0.9313388 -1.2817872 -3.649648 4.420435 1.2785692 0.64190066 8.396162 0.91893 -2.338526 3.7671041 0.83645517 -0.72212875 2.5281296 0.35056585 -3.463706 2.22272 -6.185889 -5.5709085 1.744917 -8.32835 -2.808821 4.571905 -3.0494528 1.4110929 -4.832566 6.407526 8.384031 3.0035799 -3.7189379 -3.4507205 0.17474763 0.6166181 -0.14077826 -0.37402418 -5.8949637 -1.1038402 -7.6136994 -8.124355 0.23336706 3.0470126 -3.9813364 4.013554 -1.14142 -2.4224982 -0.37763962 4.9815555 7.6598363 0.8678973 2.6995995 -1.7689047 -0.6240594 5.231174 -7.43738 -0.10198284 -6.2225494 0.44064593 -10.11037 -5.6457357 3.2226517 -5.955741 1.8303946 3.0686977 1.3587221 2.8664584 2.7330546 1.7723808 -2.3950639 0.68916786 12.218628 10.231814 1.1702961 3.5469208 2.7338119 2.7258353 -2.035472 -13.035144 -5.48527 -4.544017 6.181698 9.506992 -7.476703 0.8021299 -0.9619854 11.428206 3.0503554 0.89646417 -0.29567426 10.084839 -1.3849834 2.6009126 -9.081001 6.7000284 -3.4236948 3.9583871 7.4755363	Hydroxyversicolorone is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 3-oxobutyl group. It has a role as a metabolite. It is an anthrafuran, a polyphenol, a lactol and a member of p-quinones. It is a conjugate acid of a hydroxyversicolorone(1-).
441133	0.36729515 2.3599668 -3.0276113 -0.17367123 -2.1553981 -2.784287 -3.2943604 1.4543566 1.7693782 1.872504 0.18009132 -1.9600374 -0.28562775 3.7453518 0.025693178 0.1128172 3.0620136 -0.11435591 -2.555253 3.806953 -2.4553459 -2.4349139 -4.0283947 -2.4769905 -1.6528058 -0.7950713 0.18689746 3.8930974 -1.6298192 -2.9200647 -0.34893936 -1.1677936 1.0293065 3.3004904 2.1848497 1.3309481 0.8262267 0.47382888 -1.3541601 1.1254988 -1.4178163 2.6956422 4.1964645 0.7278142 -1.2956867 -1.1636853 2.1575518 -1.5190563 -1.4300292 0.30434993 3.5343673 -1.5972029 1.5998437 0.92077494 -0.2565893 0.43133843 -0.19164017 -0.6026311 -0.27502382 -0.75359595 1.3437684 -1.6475893 -1.5433204 3.0346441 -2.3775623 0.49368477 0.40402797 1.6310434 -0.466125 1.3159813 0.70188415 1.875763 -0.29379174 -1.303005 0.18715248 -2.22458 -2.1681004 2.5136404 3.196841 3.069136 -1.0157237 -2.1846745 1.1192789 3.3833451 0.58999527 -2.0987554 0.49730253 -0.1957731 5.0582767 -3.4838169 -1.1043324 -0.51196647 -0.36652124 1.8320338 -2.0763254 1.4879018 -0.010091066 -1.796511 -2.5606375 -0.056615695 -0.5715419 -2.7826033 -3.6398263 -0.18795669 2.1391215 0.080441326 -1.2472248 -1.8935307 -2.4045403 2.4555852 -0.81020725 -0.44424686 -0.20638075 -0.6200653 2.4680173 -1.4958539 0.39012104 0.600238 2.8165631 2.5961695 0.6190785 -0.47906494 -2.2086148 -1.0661798 2.2690086 -2.6053925 4.5474854 2.47926 -1.0760237 2.3929524 2.6018574 1.1139671 -4.3936396 1.9645729 5.171866 0.9079283 2.2969415 1.070141 3.093537 3.8937318 -0.28995872 -0.10579991 0.041625977 1.7642623 3.1557791 -2.1024728 -2.794188 3.7005918 -1.4372791 0.8757168 1.4609399 -1.7586154 -2.9927344 0.10822305 0.84028137 -0.76867574 3.2882442 1.5560741 1.2090032 -1.4098796 -3.6012738 -0.2065407 -4.3015013 -0.3927287 -1.6931623 -4.1126633 5.2231927 1.0246029 -3.2444801 -1.4718578 0.29170018 -0.83836687 3.4484808 0.22086646 0.66516215 0.012475491 0.89588904 3.563048 -0.052625105 2.533336 1.2785623 0.34601524 -2.4172573 -0.80552465 1.6727992 -1.1567932 -1.5175679 1.016894 -0.33868605 0.9628026 3.4472835 1.0398556 1.9454441 -0.57962203 -1.5835352 1.3043903 1.8844748 -0.2883619 0.57642734 0.70537573 0.4461672 -2.9332325 1.2653074 3.22328 0.70359015 2.123143 2.22452 -2.719074 1.626208 2.5843804 1.4479773 0.54458696 -0.51300824 0.48233938 1.9899321 0.8310322 -1.1405921 -1.3525697 -0.38944346 -0.88337255 1.9426056 -1.7547437 -2.1140733 0.18560876 -2.5618477 -2.339269 -0.18838553 -0.18101385 -0.9801201 -0.12653512 0.6808304 1.6940494 1.6620585 -0.899028 0.28943878 1.0985868 0.6315588 0.8839362 0.029102385 -1.3941107 -1.4110055 -3.5749536 -2.8406146 0.5160054 -0.7660573 -2.0164797 2.108513 1.6731763 -1.6811312 -2.0620596 2.9971232 2.6397629 0.5962736 -0.4763372 -1.1191505 1.177548 3.0631845 -3.0572536 0.9105798 -1.2481223 -1.462786 -0.58229244 -2.9658756 -0.54936206 -3.952382 -2.1335378 1.3108593 -0.22882889 1.1936768 0.2672326 0.6308713 0.48931158 -0.054396152 4.789305 2.5538871 -1.8384488 0.2053215 -0.5726574 -2.2705972 -2.3202515 -4.0436435 -0.6234549 -0.66899854 0.8991605 1.4068718 -3.1989129 -2.3071582 0.65598106 1.3314222 1.122413 1.5622028 -0.995082 4.3834424 -0.82734203 0.12926875 -4.19655 1.6921579 -1.373072 0.8572807 2.6018567	1-carbapenem-3-carboxylic acid is a carbapenemcarboxylic acid that is the 3-carboxy derivative of 2,3-didehydro-1-carbapenam. It is a carbapenemcarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (5R)-carbapenem-3-carboxylate.
70679130	2.6739917 11.244707 4.598326 -13.776407 2.1614864 -18.998516 -4.1041203 8.123264 -4.5550933 6.563299 9.2852 -17.232899 -2.7184894 -0.57539284 -0.47845608 -6.7828503 -1.2971301 3.6652298 -26.715128 4.7014847 -13.683936 -13.339482 -5.4173837 -23.426718 -10.442933 13.259537 4.004753 16.647991 -9.015222 -10.952153 4.0307946 -8.884965 -1.809228 13.909917 20.293194 11.141654 -9.912766 23.839216 -5.2391143 12.247872 -7.709731 -14.306916 -2.7642126 -2.6384573 -18.23067 -0.5000175 -3.9966848 8.632079 -1.7246056 20.912764 14.724471 6.080687 13.158194 8.510246 14.528943 -10.656073 2.720303 3.8487463 -0.018584237 -7.4380755 -2.5410812 -22.236135 5.336874 22.57577 6.0062394 1.2617022 3.065176 0.10438049 2.8098493 -8.03641 0.33068836 1.7061689 -12.424662 10.354146 -4.5340433 -0.8039891 -10.012581 14.023938 2.0328062 5.6785474 -15.992068 -4.828718 -0.64536875 13.425341 6.372627 -3.8633306 9.9871855 6.180339 24.549994 -10.866545 3.0714593 7.3319225 7.961774 -2.1352026 1.0433639 -1.2230846 3.6787663 2.8919072 5.3381033 12.12883 13.20496 7.529021 -13.643058 -2.9179525 -7.343013 8.564548 -0.85655314 6.659237 5.975886 15.917019 -12.331972 7.5213003 -12.237006 -3.9621434 8.644836 -6.699025 -6.532944 10.151323 14.588173 20.138689 23.105326 8.862218 -16.117058 -0.62756693 9.0742 -32.700924 19.063913 23.355162 -5.6274023 12.2760725 20.373493 -8.608192 -12.0332155 12.614281 20.257397 -4.478608 7.845445 2.4525158 28.753632 2.9626126 -14.7644 1.1724825 3.9046597 11.013043 27.40662 -29.109516 -11.442196 22.858692 -19.451067 1.7582923 8.437409 -0.30147535 -15.966103 8.570373 -7.7029085 6.8587623 15.381675 20.91657 30.671354 -3.488963 -22.316792 5.250179 -11.063535 -14.263223 14.77512 1.7018404 22.681593 16.095398 -10.323553 10.764132 6.9010124 21.810528 0.31951705 -1.0255313 -6.408563 -2.17404 28.463154 15.982555 -23.662766 -25.561342 -1.8888968 3.3283398 -13.134677 3.573128 13.285155 6.63701 -1.6526134 -2.7782698 11.285794 16.185377 8.061856 23.438488 -4.0545216 -1.2213173 0.56925946 5.958138 2.7996705 11.700363 9.613833 2.5714102 -8.306895 -1.1123369 7.954957 10.868193 5.8871922 -13.079384 0.16611257 0.12578054 2.4839165 3.6803613 -3.1504529 -3.401509 3.650743 -16.039509 -3.3208425 3.6781645 -11.717293 -1.7818336 15.894394 -9.615117 -6.575973 8.571257 -7.158011 10.934956 -30.859732 -0.44428635 -13.592149 2.2658238 -9.832033 16.5812 0.85105467 4.6205072 -8.003338 -6.471384 2.8355885 -1.8405598 21.61648 0.32366166 -13.641583 -2.3683448 -4.2021523 -5.540973 5.943838 -5.9392385 12.103114 8.293994 1.4274368 -8.086401 -8.443843 12.196819 11.676395 1.2639585 -3.8064303 8.908641 4.990374 -2.6011322 10.765858 -16.898655 -13.4989195 -2.8214304 0.80290824 -11.288932 -0.959087 -6.5464797 9.847516 -0.6954473 7.2641945 -6.573475 16.969315 -7.229699 -7.0538974 -6.9603744 -1.0252594 3.6874547 10.615511 24.452118 -5.420036 -7.1414804 14.53773 -4.1853075 -8.944429 -1.2936274 -4.5343766 -0.54994535 21.128685 3.770327 -2.4872782 -2.0228443 16.492363 11.5465355 15.193008 2.446692 18.643906 -4.523175 5.5706797 -18.335682 6.1304803 -1.7841315 10.161564 8.881812	N-2-(hydroxyicosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
33624	4.6864905 6.191474 -1.510048 -4.73612 -0.07468493 0.13747522 -8.246143 2.8477376 -3.57859 2.7835066 8.046763 -3.1141615 -3.0062327 6.588621 0.5944584 -1.6074067 6.409496 1.585934 -7.608304 4.1930513 -6.1079216 -0.67038006 -4.5571876 -6.4011617 -6.1710415 -1.3123746 1.3361682 8.281568 -3.7427318 -1.671998 4.3184576 1.5041223 0.64332587 9.466098 5.5632033 3.9100664 3.5499625 3.965388 -3.4554343 -3.6143494 -4.292592 -0.9040817 -0.074734 -1.810231 -1.4857688 -0.96399456 6.3726196 -5.569392 0.083462544 3.3691566 4.462614 0.7485105 5.01453 -0.62740993 0.23920158 4.336658 2.060208 1.9892408 -4.208011 -4.1354213 5.522076 -4.909105 2.444766 8.547688 0.59987307 -2.3536096 2.3772237 -1.0441848 1.6556077 1.9316571 -1.2569945 2.3598752 -4.96383 1.3338511 -0.9279647 1.7549548 -2.733825 7.5165734 7.282684 5.086379 -4.226857 -1.8814993 1.824354 5.5249667 2.2931085 -4.379114 2.5153036 1.7044301 12.181902 -4.504887 -5.0982122 -4.600048 -0.43816063 0.5898704 -2.7850397 5.7562003 -0.9547987 0.29625922 1.4974945 5.071567 3.7388074 -4.47218 -2.6613278 -3.1547935 1.5224152 1.4632691 -3.3168366 0.9702881 0.20774382 7.4367967 -4.8094144 -3.2263432 -5.8507824 -2.8862326 5.0864873 -3.5600264 -3.3011358 2.8540614 1.4920843 5.177778 2.362424 -1.6538241 -3.6372647 1.2608435 3.7134516 -8.070749 10.444179 5.306013 -1.6683576 6.434112 2.3292706 -2.7279398 -8.554753 6.7818584 6.458401 -1.3842697 0.8904496 1.5341053 4.806614 2.661875 -4.5790234 -3.9281328 1.8891639 4.415621 5.3476796 -6.992091 -4.8702116 9.195731 -7.525687 1.2563596 2.2712226 -1.027929 -2.7536538 2.8924103 -2.8355813 -1.2501128 1.1207048 4.084578 6.4297657 -4.659835 -2.1768389 -1.6913116 -9.730904 -3.1263928 1.3976791 -2.851795 8.443272 5.7551007 -0.7179363 -0.841548 0.8614829 1.003729 3.9716945 -4.3635306 1.2923015 -1.4208786 3.6640007 4.1424694 -4.9573364 -0.2613041 3.161592 -0.12329123 -1.5380411 1.692675 4.0547338 0.8061041 1.2502465 2.3452466 0.10648911 1.8994324 6.023834 -0.18786298 1.0719655 -1.4212941 1.5115787 0.6223671 -2.1399858 -2.932647 1.7256353 1.3388245 3.4743123 -0.4642728 1.3891964 2.4050207 -0.65680486 3.069834 -1.6156596 -1.7318833 0.7330572 3.0411327 2.173441 1.8145565 1.8568332 3.5106297 3.5113747 3.6094668 1.2329379 -0.6418686 -3.1344044 2.506583 5.7661114 -6.283071 -3.2937918 -3.5604672 -7.5304427 -3.2095623 2.3783388 -2.8211923 0.29849893 0.32443127 -3.1906476 3.0254836 1.1958239 -2.295628 3.2408867 2.389684 1.1720957 2.5886364 0.050102722 -1.7319679 3.6699042 -3.024208 -1.1939683 -3.147318 1.0077981 2.313303 2.24379 1.0228982 -3.890003 2.6728618 4.6553817 5.5261774 9.083267 0.5972115 -5.8217587 -0.25614095 3.4693916 -5.2234435 0.23337731 -3.909065 -1.2360878 0.17877716 -3.1488392 1.643805 -1.5775453 -1.4006304 -2.1503093 0.5406988 4.6253853 3.2752292 -0.13572985 -1.2238973 0.29952222 -0.1100005 10.845201 -4.0381856 -3.1769004 -1.0699828 -3.2717214 -0.09411913 -6.3570495 -2.0541866 -5.247291 3.3999996 5.464387 -2.1395974 -1.0663474 -1.3799706 3.5650306 -1.2956927 4.3629813 -1.8393232 9.636659 -5.3338475 0.9191784 -10.209536 -2.0915813 5.5555973 -1.7048383 1.4505023	(S)-timolol (anhydrous) is the (S)-(-) (more active) enantiomer of timolol. A beta-adrenergic antagonist, both the hemihydrate and the maleate salt are used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It has a role as an antiglaucoma drug, an antihypertensive agent, an anti-arrhythmia drug and a beta-adrenergic antagonist. It is an enantiomer of a (R)-timolol.
7794	-0.54758525 1.0448991 -1.1646671 -2.7774186 -2.5895126 -1.9847324 -1.0726765 1.8158557 -2.6787372 3.7896528 3.1947517 -3.4106135 1.8661411 2.5382705 1.1081727 -2.1459038 1.0756602 -0.20861678 -5.406578 -1.0228689 -1.2336502 -2.144094 -2.0373173 -3.5040083 -2.8438344 -0.25364876 1.5442383 7.034972 -1.7829714 -2.5484967 -0.41650108 -1.2756121 -1.0305597 1.627851 5.163993 3.585255 -0.121916674 1.6107967 -0.36795074 0.73786074 2.431931 -1.9650211 -0.58070403 -2.4024296 -3.5370214 1.0925862 0.80728 0.5657179 0.17806137 3.1113486 2.9510756 -0.8772659 2.7317774 2.4178414 1.8394749 -1.0628312 -1.0371077 -1.0005499 -0.414067 -2.5572104 0.4493941 -2.7928073 1.4160625 4.9542985 -2.080937 2.0929809 2.0988848 -0.4448387 2.4150963 -1.6351453 1.8354138 1.6754498 -4.2440176 1.0059112 -1.0037473 0.7693125 -2.7279086 2.5371616 1.6759531 0.18523574 -3.202663 0.5164372 -0.2029842 2.765502 1.1384013 -1.3520229 1.0910864 -1.5695302 3.449208 -0.97183347 -0.4502847 1.1791565 2.9582562 -0.06211233 -0.5475521 0.9872381 0.82117796 0.28023103 0.74664915 -0.5882678 1.6474812 0.036102183 -2.4140632 -1.4266828 -2.1751413 1.385423 -1.246437 0.45139885 1.3798882 1.7608477 -2.573279 -1.1429697 -5.4171634 -1.5211658 -1.0039636 -1.170581 -0.96620935 3.0097237 1.9727 4.8799934 3.0204995 1.6812382 2.6306288 1.3447912 0.5816685 -6.0507555 4.3620496 4.656011 -1.8613796 2.007036 4.1410456 -0.76051 -4.41432 2.0328813 2.354042 -1.3103813 -0.39856717 1.5455232 7.4206705 2.4346614 -2.6772234 -0.4475984 -0.8165919 3.2750978 2.510006 -7.726441 -0.91181874 1.7372148 -4.676856 0.0031218678 -1.858479 -1.1571858 -6.4442 2.8098307 2.4000974 -1.1755768 1.5133104 3.547735 5.376456 -1.8249387 -4.7142725 2.7297904 -0.31215757 -4.2739835 0.72271365 -0.058146372 0.65819865 3.9525898 -2.7444391 0.57578963 1.0288699 5.6072097 -1.0286512 1.4168069 -2.3626933 -1.8060246 4.980054 3.9104114 -3.2419062 -4.3458734 0.83959675 0.29714733 -3.079039 0.2927373 3.0096078 1.0566372 -2.411354 0.509783 1.020386 1.4290185 1.2548919 5.385357 1.1181357 -1.9883698 1.1396186 1.0001929 2.5134387 0.85557425 1.5829071 2.0471299 -0.42155468 0.42822248 1.7892829 1.7944554 0.21048903 -0.52805144 1.1815726 -1.6380112 1.9132844 -0.12901448 -1.473182 0.7851171 0.5241306 -3.5980244 0.6143186 -0.74536437 1.5837467 -0.45998728 2.4137728 -0.97387385 -0.9322841 3.2063394 -2.4545903 1.791203 -4.600706 2.4242835 -2.4417555 0.9606647 -1.6934267 2.383915 0.7586796 0.6189296 -1.2393668 -2.290826 2.7119184 -0.37515128 1.5620525 -2.6407065 -2.3041966 -3.257819 -1.6603309 1.8774704 1.4591413 -1.8593621 -0.07538465 1.926957 -1.3634218 -0.1164183 -2.4206154 2.6803262 1.6330395 0.50104016 1.0420338 1.9656742 0.512199 -2.2845895 2.152248 -1.4621 -0.8793881 0.42398116 -0.15833667 -2.6929402 -2.2617197 -1.1570787 -0.027412072 3.3300138 2.9182189 1.2322563 2.7428849 -0.3039591 -1.8398217 -2.417932 -0.36716998 1.5990618 1.2386378 1.6051224 0.5113271 1.7448955 2.3994517 -1.1420591 -5.72648 3.3803554 -2.5779161 0.61548316 3.195062 -0.18892339 -1.1040184 -0.33412594 4.1177344 3.4602406 3.1111388 1.2459934 2.5597892 -1.1119137 -1.565017 -2.8264656 0.06798014 1.3234365 0.807688 0.75867015	Citronellal is a monoterpenoid, the main component of citronella oil which gives it its distinctive lemon aroma. It has a role as a metabolite and an antifungal agent. It is a monoterpenoid and an aldehyde.
122198199	-1.665448 5.854056 2.5853252 -2.4314861 -0.5870356 -14.067198 -2.1190133 1.6615429 2.56159 2.4786615 3.6137078 -6.833188 -3.0437741 7.552955 2.7402036 -2.787872 1.770657 -2.1192129 -14.220017 6.7463446 -8.122434 -8.046642 -6.492153 -7.1158085 -3.9844117 1.9098341 1.8836371 5.3938003 -0.197939 -4.270375 -1.5354357 -3.8826795 4.000798 5.132036 8.2902155 2.3627815 -0.04799875 5.386749 1.3233219 2.3413723 -5.880575 -1.0910677 -0.19880314 -1.7299314 -2.7105587 0.32598016 3.717528 1.8066454 -1.3640388 10.361138 7.557073 -1.5307302 5.6641483 2.9692693 5.5451884 -1.6825001 -2.2471733 -0.5411103 -5.2855353 0.12828647 0.1289651 -1.8742124 0.26945448 3.5935776 -3.9216971 2.155946 0.36157435 2.5876486 -0.2963655 -3.4901686 0.77225196 4.844129 -4.9358406 -0.099938646 -1.7121372 -3.1924458 -8.261626 7.5160975 1.7016683 6.1098332 -2.099801 -6.659746 -0.9896535 1.1089064 0.2802474 -1.8215969 6.280358 2.0299869 3.9363074 -0.4076839 -0.577824 -2.1125002 -0.62996507 0.8077235 -1.8971628 0.55762523 2.2765596 1.7856432 -5.3833847 -2.1182134 2.6250966 -1.833642 -10.134698 -3.0021143 6.0490923 1.2809843 2.3206599 -1.4543991 1.3239204 1.1906337 -3.5553515 -1.7790217 -0.87807894 -1.6926225 11.457606 -7.5941606 1.8130504 1.1787778 6.8278785 7.3203945 6.815133 0.0095812455 -10.8768015 -2.9243016 6.245775 -11.543905 9.417844 7.5147786 -4.0512886 3.5281167 5.539978 1.5652096 -10.303577 6.614788 13.904114 3.9529338 1.9247845 -5.3268456 8.985482 7.749066 -4.92033 -0.73125243 3.935256 7.37275 15.1816635 -5.7233515 -1.9993675 6.9047933 -8.383951 3.1081588 7.7114863 1.3048156 -14.943947 0.72739065 -0.079775244 1.5605162 11.493852 3.6345217 7.8066306 -6.4515643 -8.867196 2.7190924 -4.139725 -6.0018954 4.655054 -6.052451 16.83543 4.4712605 -5.8070316 0.17314957 0.33567083 4.567872 6.2996516 -3.4614275 1.5806245 -1.9989141 8.080992 4.461372 -3.034286 -2.617847 2.8291476 0.35594302 -7.3721876 -0.8988775 3.9029827 -4.376322 -2.9673815 -1.5073302 1.7050903 0.3240343 9.394969 4.9412336 -0.2796319 -0.2449016 -5.9678783 4.440538 2.5464926 -0.18676677 -0.18129657 -0.750834 -0.07166454 -5.2721863 4.059421 6.427942 2.2138531 0.64733297 0.7283255 -0.95636225 4.8060446 5.6605124 -0.19395812 3.7282324 -2.6234782 -0.87204564 2.0669441 3.5579078 -3.110564 1.7956216 1.5885516 -3.9774005 0.2805015 -5.180089 -3.3772805 2.2797093 -7.946757 -5.114564 -0.6526914 -2.9192708 1.487863 0.3199557 0.973552 5.739353 1.7991861 0.2774312 -0.83753836 -1.2200975 5.2757936 -0.15287125 -3.000583 -0.8274885 1.3223072 -4.8566136 -4.1713767 -1.4558079 4.091843 -1.6106526 0.60118914 -0.39779592 -4.169922 2.141201 4.8330183 5.1245728 -1.200302 4.041504 0.026109517 3.6740308 3.4675262 -12.194198 -0.8539187 -1.576894 -2.5452533 -4.4558015 -1.4811518 2.411972 -4.190999 0.2897639 3.1495523 1.8072041 6.729144 1.5761294 0.76525885 0.382504 2.1971087 6.4101806 13.271885 3.2859237 3.7552617 0.5705375 0.5703907 -0.5357792 -4.2128544 -5.981197 -5.297282 2.3142407 7.2504196 -5.644961 -1.0566896 -1.9069912 9.19852 0.6151389 5.048243 0.4400772 11.52663 -4.0314713 2.383852 -7.4535346 -0.56959933 -1.3767219 5.8975124 3.5979075	2'-alpha-mannosyl-L-tryptophan zwitterion is an L-alpha-amino acid zwitterion that is 2'-alpha-mannosyl-L-tryptophan in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a 2'-alpha-mannosyl-L-tryptophan.
25202829	3.3896127 12.554478 2.0905483 -4.1730247 3.0351257 -15.111516 -4.4717565 10.369449 7.385008 7.872232 9.772672 -10.185453 -3.9062638 10.786771 5.997599 -6.177533 2.3027542 -2.5987496 -20.521093 5.5243306 -10.626225 -10.249646 -15.085543 -6.135944 -11.215908 1.1534427 -0.44703135 9.859084 -1.5128917 -8.596052 0.93698555 1.0092826 3.0378008 4.338424 14.164586 2.6515477 2.7210522 8.681358 2.944916 -4.195245 -6.865003 1.9059395 -3.4019992 -5.0044394 -8.036902 1.4810262 5.292482 0.20397013 -0.685185 6.171443 13.421374 -4.9340367 9.430869 7.3356023 11.686887 -4.2276893 -1.7713889 -3.03352 -8.114844 -6.7668653 4.2774734 -5.3084064 4.1769238 5.1085215 -4.318867 1.6176218 3.6959527 0.120212734 3.6107678 -0.5461978 1.3748366 3.0224204 -12.513923 2.9155984 -2.0401077 2.1771858 -12.612561 7.1317563 3.4927611 1.230905 -4.231383 -6.5326896 -0.7027054 3.314717 0.020879865 0.09512842 10.0182905 1.9355702 7.5923104 -5.689933 -3.3975005 -2.558518 4.590778 -1.8580095 -4.5141025 -0.31553394 10.008086 -0.71978974 2.517444 -1.4155555 5.185354 2.1938689 -10.22695 -0.98670536 1.0684611 -1.3368187 2.8812346 -1.9342031 5.1795793 10.132291 -9.850274 -0.7174338 -4.5951467 -2.9608705 12.258505 -3.1008022 -1.5168377 1.2473024 12.150616 8.76926 13.098994 -1.7034402 -15.181587 1.1531801 8.534993 -14.520349 19.37317 9.622115 -2.755866 10.9482355 4.4696884 2.3378093 -13.033888 12.196826 18.3434 2.6169965 6.3691373 -2.2060966 16.715055 12.749474 -0.19214968 -3.4490073 1.6103389 10.03478 14.578081 -12.575683 -3.0157857 15.638847 -15.603898 1.6571308 8.719452 1.7202458 -18.326975 0.52594995 0.32538512 1.7478789 12.181429 12.188079 13.705397 -6.6493754 -8.15152 1.6912284 -13.302024 -6.1206646 4.4740367 -8.9210205 17.742739 6.2439346 -9.051704 -1.4942366 5.680612 4.792345 9.525596 -5.996232 -0.23034663 -3.6260815 9.782374 4.0246677 5.5418124 0.37630868 -3.1337092 1.2762182 -3.618668 -4.131168 6.8140554 -2.240357 -0.35168695 -2.970947 -0.4422843 -4.0107594 9.801258 5.4223886 1.0772508 -1.0528507 -4.7387943 2.0863223 0.12974584 -4.531776 -2.2331753 -0.1625781 -1.7691183 -5.1711097 7.038984 11.579285 2.9526312 3.962595 1.0978248 -4.514948 8.452577 8.343163 -0.14735922 2.7447255 -1.3143351 4.1475697 -1.9209183 6.9080863 3.6215959 5.2534895 5.8174105 -1.5614682 -1.5666658 -10.275653 -6.4322796 3.1854997 -6.807666 -6.1020226 -0.74629104 -3.8858087 3.0865796 -3.3024259 -3.5663397 6.7588334 -0.00905779 -2.4965503 0.2739706 0.7292081 9.368544 -3.8025684 -2.375421 -4.880802 2.3129876 -3.5743742 -3.1765544 -4.8113585 7.4931765 1.8293977 1.5825299 -2.822013 -1.0247215 -1.5899787 5.2534003 4.106016 5.8224344 0.07637881 0.32217848 5.7843957 -0.3239068 -13.542014 -4.417995 -3.0158005 -4.1571126 -4.500022 -0.7804439 2.4676666 0.8065117 -0.9301739 1.0245516 3.997961 3.1442466 -0.07766689 0.052708015 4.2741656 8.156919 -1.0918148 15.151347 3.4700541 3.9356413 -6.7301497 2.112933 4.7633424 1.4292436 -4.3347754 -4.8873286 -0.9167377 6.539205 -8.908921 -1.0921793 -6.8336124 5.016818 -2.483644 7.9643793 1.6715794 8.576061 -4.3892617 2.82735 -7.7878118 -3.7093217 4.508351 1.5495204 4.4227304	N(6)-(dimethylallyl)adenosine 5'-diphosphate(3-) is a ribonucleoside triphosphate oxoanion obtained by deprotonation of the three diphosphate OH groups of N(6)-(dimethylallyl)adenosine 5'-diphosphate. It is a conjugate base of a N(6)-(dimethylallyl)adenosine 5'-diphosphate.
139036272	5.052013 6.5946736 2.0842128 -6.9031672 -1.1799078 -7.518853 -4.330315 3.7053761 -7.9814777 6.4121656 10.198745 -7.671986 3.7496986 1.6454384 0.76265275 -5.374088 2.8357267 5.036515 -11.078159 2.827509 -4.7588797 -4.0413737 -1.623071 -10.9549675 -4.6552806 6.8520265 3.9374893 12.257709 -5.922767 -6.507661 -2.058529 -5.7410026 -2.7200756 5.8531394 11.168848 6.9239535 -1.6248362 9.475857 -0.8206752 7.0501127 0.015890658 -8.551168 -0.14090091 -1.0096383 -8.666441 2.540245 -1.4978472 1.2933855 -2.5805635 2.963446 7.5385103 4.7106004 5.8618064 6.0471935 2.8083904 -5.074705 -0.41595262 -0.26011604 1.223969 -4.072865 0.19945534 -8.99808 -1.0751424 10.528303 3.988863 -0.08171763 1.4506149 -0.44565248 5.3677497 -8.135248 4.6691046 -0.9064764 -6.175304 2.6668715 -2.5254786 1.6073884 -4.7761917 7.029514 1.9514043 3.3730748 -5.0884237 -1.6519185 1.0081065 9.139151 1.9760478 -1.3623277 -1.4272888 1.5106437 9.268951 -5.395299 2.7637799 4.717793 6.482513 -1.8826953 -1.7714244 0.25362855 -0.10384323 -0.06947778 2.0225127 4.0310235 4.6911488 1.9836684 -5.6741285 -2.254992 -7.594031 6.2312565 -1.2075624 0.34345067 4.5120535 8.252225 -6.233733 1.7052637 -10.601736 -3.5931816 -0.25702888 1.0946944 -4.7884784 4.8176794 6.1329713 9.453739 13.881523 0.77205855 -0.008509114 0.55505973 6.3872666 -17.143148 8.2697315 11.425441 -3.0751634 7.449215 10.0793705 -6.8992023 -4.077312 2.6809855 7.0248184 -4.730011 3.0068069 1.3990905 12.841366 2.1129117 -4.49933 1.000076 3.4692705 5.9394627 9.564727 -14.157362 -4.216684 8.625405 -6.155712 -0.36545777 -0.20978722 -0.9918449 -8.69926 2.1635337 -1.9678948 1.5352397 1.4959978 9.296849 13.689597 -1.0847918 -11.070955 6.094217 -1.7302587 -6.518813 7.8768053 -0.2952413 3.7461958 9.839305 -4.2169013 6.0095825 1.0094151 9.251333 -2.1235304 3.101265 -2.1730943 1.644831 13.312587 4.3387394 -7.7198787 -8.495027 3.099877 2.1906905 -6.62882 -0.097026184 6.5470686 3.7517006 -5.1465044 -0.742544 4.6092005 7.9389663 3.897243 12.562392 0.21642259 -2.6511147 0.74483097 5.4456434 5.718302 4.6623816 6.1896486 1.1560974 -2.5715132 1.1952136 2.9843764 1.5940502 3.571102 -5.6418457 1.1491998 -3.533739 3.1304178 -1.378521 -3.628715 1.4214739 5.3301926 -9.293301 3.1923726 -3.610874 -2.3800373 -5.8375216 6.654194 -3.3185854 -2.7771285 7.7782927 -4.9708724 4.541522 -15.90738 2.8915217 -6.578572 0.22670874 -5.235281 6.1334295 3.5640016 2.254129 -1.9729911 -5.0798535 3.2706785 -1.2245654 9.597791 -3.6194973 -6.4499907 -5.2613816 -1.7668635 -1.9710119 1.5057399 -3.8590276 1.3678544 4.7510576 -1.0755618 -0.7643324 -4.265862 8.462385 8.034828 1.5785533 -1.2517934 2.3276274 2.8130364 -4.2235518 8.846718 -2.9986532 -8.015564 -4.8063755 4.524101 -6.265049 -1.8819089 -3.597461 3.9012609 2.8660781 6.1767416 -4.0427303 8.318786 -3.1594388 -5.6773496 -2.3179138 2.339135 3.4857163 -0.02005504 11.098665 -0.31987232 0.8157915 5.6996 -5.0862036 -7.2460184 3.9817927 -4.613817 -0.20242047 8.473298 5.746156 1.1630459 -2.712614 7.428991 5.7417426 7.5708756 3.2360709 5.1120734 -1.1906811 2.1592617 -3.4833581 2.2990365 1.6354822 4.4865913 3.1932087	(8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoate is a hydroperoxyicosatrienoate resulting from the deprotonation of the carboxy group of (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoic acid. The major species at pH 7.3. It is a conjugate base of an (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoic acid.
5317463	-0.9890492 5.212263 0.7113912 -1.9416345 -0.0477236 -13.560169 -0.72121465 1.5541344 6.057985 2.4764261 3.4008443 -6.1270027 -2.466699 7.191718 5.5617557 0.3905217 5.8492556 -2.1944418 -16.4655 6.3904057 -3.5263884 -9.968533 -3.036515 -5.2585635 -2.7101705 0.46413285 1.1139311 7.0639405 -0.9222189 -4.065821 0.27721334 -1.7692164 3.7273808 6.254096 7.2368827 1.6540382 -1.475806 5.123198 2.066225 -0.19849256 -6.627246 2.840396 -1.6180019 -3.8455124 -0.26226553 -0.4669906 3.2697787 1.2437532 0.1769742 13.068265 6.2357574 -0.8732257 5.3322053 2.556572 6.2564473 1.5590681 -6.113708 2.1199656 -2.410987 -0.92972195 0.92381555 -5.438861 -0.3519994 3.3880312 -2.944518 -1.1246648 2.9848633 3.1787534 -1.1191097 -0.22638637 3.1956556 1.1071471 -4.2455583 3.1411195 -1.2072403 -5.358001 -10.7062435 9.108156 3.615758 4.6501956 -2.6420598 -6.290561 -2.9525945 0.8532889 1.9136207 -1.6624784 3.1800482 0.51232266 8.035888 -2.8340726 -0.8707368 -3.3706021 -0.6325336 2.5203536 1.2091771 -0.8314545 5.8564568 1.1414379 -2.8918345 -2.0903258 4.1300025 -4.0379453 -10.047639 -1.50367 6.4633985 1.3320556 -0.83054423 -1.1397339 1.7278136 -0.14493093 -4.4712434 1.2618566 0.863856 -0.39137673 9.2988615 -5.6574097 -1.1048988 0.8649819 5.2469687 6.490046 5.790337 0.050643105 -8.003441 -3.9608767 5.6311274 -10.342071 8.696307 6.1045403 -7.022676 4.8815136 0.7350802 2.6947515 -8.848843 5.516902 14.053417 5.472871 0.9313648 -2.975764 8.803054 9.45771 -4.8753986 -0.8981108 0.45379645 3.026678 13.451466 -6.5498557 -4.918299 6.3321276 -8.395924 1.8971204 8.537443 0.5335426 -11.3377905 2.9488556 -1.7375447 5.177294 11.625389 4.532222 7.496076 -5.488227 -9.272303 1.0761945 -3.52034 -2.2162488 5.6290264 -3.7366643 18.402426 5.374415 -6.1774907 -3.0654843 3.4522579 5.929499 6.605996 -1.2594432 -0.40721804 1.0020406 7.110092 5.9919553 -3.117329 2.2529168 -2.2645497 -1.1186426 -10.025271 -1.8618591 2.5323133 -3.1531947 -0.99782455 -1.8283639 0.07120092 0.9157982 5.584561 2.6236055 2.049736 3.1586246 -3.5289385 3.277826 3.8471456 -0.13658813 -0.20966275 -0.64904773 -0.09664202 -4.9013076 3.5846608 6.860013 1.0064234 -0.9023582 -0.3625395 -0.1081664 2.8582318 5.0699253 0.49314275 2.457054 -3.2109544 -2.3282554 -0.61515063 3.3507001 -2.2426121 1.7360626 3.5874305 -4.5791774 0.7239981 -3.5523627 -3.2424946 4.5744443 -4.9199224 -5.179176 -1.4687983 0.047924332 2.849271 -1.8696747 3.902138 4.9820976 1.6903068 0.5225822 -3.839485 1.3970718 4.2124705 0.16615084 -5.0435634 -4.430012 -1.7287916 -3.2144768 -3.4497685 0.690408 4.5987873 -0.2723189 1.7580801 -2.615742 -1.3700621 0.3768161 2.9710283 5.0767026 -2.0649488 2.9764132 1.0336183 3.7555032 0.17073725 -9.371196 -1.9350624 -0.02368164 -3.0140197 -5.0671325 -1.4619244 0.9157384 -2.8769145 -1.2260756 3.1441767 2.3825662 4.0068173 1.8326721 2.2167706 -0.80819273 0.81356347 6.130086 9.837853 5.0219684 1.5365188 -0.9266689 3.6464627 2.722722 -3.6975632 -4.6838937 -1.6726621 1.795074 7.240131 -6.6752605 -0.27423626 -3.3943284 7.6733947 2.4621012 2.222322 -1.7869914 10.633236 -0.7654066 2.4718537 -8.268824 1.7031922 -3.9356499 5.1702566 3.8190935	6-O-galloyl-beta-D-glucose is a a galloyl beta-D-glucose compound having a galloyl group at the 6-position. Isolated from the leaves of Sapium sebiferum, it exhibits antihypertensive activity. It has a role as a metabolite and an antihypertensive agent. It is a gallate ester and a galloyl beta-D-glucose.
14018343	1.0613039 5.2789564 0.5339507 -8.152769 1.2828535 -9.2048 -5.3446903 5.3887362 -5.583585 4.2205243 10.2307205 -11.3251295 3.3399181 2.1400151 2.2189171 -4.214547 1.4030782 5.130484 -13.375942 3.7366872 -5.166874 -4.9942613 1.0101097 -15.512616 -3.0169063 5.496886 2.024569 13.262629 -6.7481627 -5.822652 0.8213935 -4.9374986 1.8408331 7.001134 6.7597136 6.8006043 -2.5453663 13.744608 -0.6994703 5.9012756 -3.0131943 -4.0929503 -0.7389657 -5.408199 -6.7842684 -2.9362347 0.90802807 0.06783986 -0.5100194 7.468957 9.806533 2.5851817 4.4888873 6.354376 3.1006575 -5.374067 -2.2143266 -1.9516582 0.638067 -2.976378 -3.643697 -8.461571 -1.1097156 11.652489 3.79812 0.40854523 0.0018808022 -1.1458552 4.031098 -1.01823 2.5551932 -1.1466633 -4.961573 6.0193033 -4.1212716 -2.416504 -6.866082 10.351207 5.0861425 6.504513 -5.767297 -5.0431137 -0.34708476 5.2332797 2.6044548 -1.9087292 -1.5448551 1.1657217 14.808398 -6.4543467 0.6079051 2.5349085 5.923672 0.6536364 1.834613 -2.0109825 3.0065548 -2.2568305 0.41804248 6.3185253 5.389375 0.25638878 -7.3222084 -2.52927 -6.5865135 6.188453 1.199122 -3.659263 4.8329024 7.686815 -4.828305 3.6913378 -10.135409 -2.6330874 5.232161 -2.4826643 0.39733863 4.9613824 4.505272 11.050626 11.302773 2.0574243 -7.286966 -2.0555184 6.7504177 -16.539822 8.874247 11.245055 -1.5930538 5.6874647 10.03453 -6.4704914 -7.865327 3.4128685 9.452668 1.5432105 2.927161 0.005248964 13.984284 3.2900631 -6.69689 2.0103757 -0.55290806 5.6092925 14.294248 -18.720333 -6.5650816 9.946507 -8.723865 2.2504551 6.6152453 -1.8903291 -11.253112 4.1350465 -5.3433957 5.7763824 7.3893757 9.032581 13.859174 -4.6101384 -11.734088 2.1625605 -4.4470143 -7.239392 11.30447 -0.77477634 10.672657 12.223396 -6.1021857 4.0444903 4.253091 9.123831 2.1680398 0.83501714 -0.73230416 -1.659973 14.361441 4.9502816 -13.404845 -9.595901 4.6378484 -1.2285362 -9.56809 -1.0781115 7.7789326 3.0290782 -6.5041513 1.4997348 2.7886546 8.047033 5.780035 9.662883 -0.4280755 -0.8311207 -2.8062341 2.1691318 5.528542 4.475715 5.5809746 1.1733303 -6.2820363 -3.535872 4.3075237 5.6189785 0.66802317 -8.1531 0.7029279 -0.911977 3.5562584 1.652349 -4.624077 2.245515 5.9471 -9.720983 4.216131 -0.87342507 -7.5379577 -0.8532568 7.9879365 -3.519411 -0.35391578 3.2181246 -9.999715 4.365638 -18.014751 2.111757 -1.2640898 1.4117539 -5.180708 4.932503 2.329641 7.7099032 -4.8344073 -5.819612 -2.2258105 0.49974662 7.7789183 0.41670173 -5.574182 -0.62330896 -0.36654535 -4.4220033 1.2349496 -2.5394351 3.279114 1.8097258 2.2392192 -2.2094355 -5.2947626 6.7357197 5.7233496 2.4037616 0.5007391 1.815289 -1.5607725 -3.139401 6.3731866 -9.395506 -5.160031 -6.9801707 0.51452863 -9.156786 -3.7939422 -3.0293875 0.6984476 0.50735474 1.045794 -4.9414444 5.305236 -1.7047502 -4.519823 -4.970707 3.3171823 7.304919 3.5213573 8.1225605 -2.3380616 -0.7584738 6.3726993 -3.660631 -10.330572 -2.6729162 -5.193936 0.4343041 9.040745 1.0020701 4.7924643 -0.7707494 8.070022 5.4762235 7.306989 2.261453 7.4737644 -0.582855 4.3536844 -8.028237 5.66047 -1.8945928 6.5252066 8.006707	16-feruloyloxypalmitic acid is the O-feruloyl derivative of 16-hydroxyhexadecanoic acid. It derives from a ferulic acid. It is a conjugate acid of a 16-feruloyloxypalmitate.
12302971	-1.515462 2.5408278 1.0010343 0.05326292 -0.1257877 -8.001952 0.9576828 -1.247743 4.9475718 1.576835 -0.98737514 -2.213288 -4.4692035 4.2408824 1.8951429 0.43498445 2.7133718 -3.4879467 -10.142818 3.941507 -2.3895986 -6.917113 -3.8027654 -1.384713 -3.554509 1.3837931 0.22060478 2.0677063 1.2570852 -2.4906547 1.0368197 -0.31726307 1.1510012 3.4998212 7.280024 -0.012412446 -2.08629 3.2616277 0.48753533 0.13492838 -4.748022 1.1356704 -0.781006 0.20569603 -1.0765065 -0.16594407 -0.26507756 2.1463633 0.032938763 8.334365 2.3570552 -1.0102407 3.9558465 -0.90045106 6.024259 0.9212696 -2.001631 4.0777125 -1.0720763 -0.09368242 1.750225 -2.8198075 0.59407973 2.1000574 -2.3727725 -0.07333223 1.4612724 2.6839738 -1.1080606 -3.6946745 0.49653563 1.6664282 -4.174196 1.6801034 0.5925624 -2.8378265 -6.161635 4.2718205 -0.05631151 0.93678975 -3.7563264 -2.770688 -1.9305199 1.3040115 1.6051321 -0.789854 3.5991485 -0.05791737 2.4002407 -1.3149261 -0.81183535 -0.6007233 -0.36601478 0.8780284 -0.4406511 -1.0577358 3.1105132 1.7960689 0.6775421 -1.850289 3.534499 -1.1009731 -5.0336967 0.096546285 5.083332 1.7859919 -0.44895795 1.4030395 0.33132944 0.9806459 -3.3647509 2.3244002 2.1000853 -1.1453686 5.4375997 -4.3189654 -0.9202432 2.16724 3.9427667 2.6382613 3.2797344 0.9451227 -3.9381385 -1.8321549 1.6428823 -6.9613476 6.013994 2.8605764 -5.82224 3.0834956 -0.5295596 1.8293556 -4.7364244 5.6358156 8.448726 1.5316095 2.133271 -1.4425639 5.652563 5.468379 -2.8350983 0.114063 1.4639231 0.87859815 7.496313 -1.276046 -3.6457932 5.404853 -5.253067 0.500795 3.5224314 1.2543386 -3.984772 1.8038926 -0.2564524 1.4980152 7.1687107 2.5195088 6.821457 -2.7110705 -6.3505554 1.4513196 -2.5421815 -0.2781906 1.6509163 -0.66933125 10.668377 3.056228 -3.7600818 -0.55771476 3.48497 5.1357875 2.3714828 -0.00071802735 -1.1734322 0.7705821 3.5950153 4.342748 -0.93376625 0.2145162 -4.6386137 0.28286394 -4.3045654 -0.3006698 -0.12749203 -2.2597513 1.1806858 -2.9512856 0.9061247 -0.63218653 2.7139387 2.2314224 1.191337 2.4103556 0.89299065 2.4968991 0.7363818 0.64616 0.8865378 0.37906462 0.9043646 -0.08248884 2.131817 4.8182745 1.693685 0.14479911 -1.0200737 0.3809608 0.51892316 2.6560047 1.2939334 -0.42276698 -3.0022335 -1.0758717 -2.2876947 3.0366244 -0.096215814 0.8287254 1.249927 -2.8198032 -0.7355911 -1.3288727 0.16707098 3.7077703 -1.2535162 -4.190877 -3.5116086 0.44085383 2.135011 0.5982205 0.6635361 0.7801379 1.2612972 1.5918741 -1.8764155 -0.16627057 3.809621 -0.14642522 -4.7827406 -2.515362 -2.4447145 -1.0624125 -1.8162736 0.15051383 3.6011844 1.3020676 0.8730226 -2.370475 -0.7451888 -2.0332577 1.6266398 1.4226109 -3.1186812 3.4959917 3.1316955 3.6070335 0.24639718 -5.23265 -2.4892702 2.4352531 -3.7441125 -1.169625 0.37664065 0.26789555 0.1734979 -0.5822699 3.0252762 1.1437925 3.4829314 0.24341322 0.30880284 -0.5100335 -0.07636138 0.17369318 5.223719 5.2910743 -0.38559514 -2.2110145 2.2832072 2.46636 -0.25549868 -1.4451361 1.0797796 0.3135841 3.252984 -3.1893067 -2.719359 -2.2949762 4.814079 2.0581594 0.6306395 -2.5999393 6.741254 -0.9988369 0.4387101 -5.674011 -0.38160607 -1.7964331 2.5025933 1.3186619	6-deoxy-beta-D-allopyranose is a deoxyallose that is beta-D-allopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen.
72193655	-3.0039814 8.780094 0.73406255 -5.849177 1.5673497 -22.943459 -9.318662 2.5484035 1.1784921 3.8481848 15.325546 -16.004768 0.77106756 20.480583 14.962688 -0.56215423 10.105335 -1.7896638 -29.27227 13.452073 -6.982532 -14.753458 0.10933762 -14.234791 -2.279652 0.7320199 1.4501231 17.505087 -4.097794 -5.701087 0.5965981 -2.5235262 7.693829 8.675943 8.220264 5.5290065 0.4339585 7.3179936 3.3715858 -2.8066356 -7.436586 4.6137047 -2.225707 -11.436831 3.9661183 -3.9004536 11.405232 -5.001717 2.712458 18.412174 13.368728 -0.24619576 6.445559 6.275591 3.7235384 3.670219 -12.523432 -0.83302027 -4.9178224 -2.0799541 -5.2029195 -6.504785 -4.3909984 5.886992 -2.4668837 -2.1457899 3.0775907 2.975234 -1.6290002 1.6733412 7.809098 0.731287 -5.655509 4.7079463 -5.445644 -8.608645 -19.75233 22.2681 13.120179 13.338528 -1.3248652 -10.390013 -2.8896773 0.8025606 3.5082614 -3.2550642 -0.33748809 -4.193649 19.302618 -8.128427 -2.0198038 -12.475293 0.25296882 1.168618 3.7752845 -0.891722 7.438091 1.133281 -9.5757475 -0.1425279 5.92698 -11.913343 -17.40864 -4.621974 10.586048 4.6274285 -0.8103552 -7.784466 6.104577 -1.4288156 -9.311352 -1.3628186 -4.87785 -3.1976821 18.875816 -10.162976 0.33973223 2.0344331 8.156855 13.862247 11.888326 -0.6239715 -11.485191 -5.913596 15.496857 -20.38057 13.159837 14.248472 -12.702949 5.3829503 2.6557944 2.3466775 -17.914915 4.1910205 24.610254 11.910455 -0.7861341 -9.983238 12.511162 16.902634 -7.7637105 -1.6684906 -1.8086374 7.6794367 25.71278 -17.025871 -5.998928 6.4353027 -13.549639 3.1069784 17.559437 -3.376614 -25.604511 6.0318685 -5.430174 9.689684 15.172287 5.025831 7.950525 -15.093787 -12.417301 1.9795992 -3.593149 -5.297626 17.4098 -5.6269956 27.627644 11.179244 -6.4276485 -7.5915008 3.2611465 9.631609 13.530789 -3.6318521 2.8866415 -0.12633115 12.76369 5.385868 -9.083866 4.3599186 3.1644583 -3.2853153 -19.471571 -6.2280793 7.5989375 -4.8528314 -8.604709 0.25531822 -1.7298175 2.4891126 10.711259 0.80649203 3.8527315 3.232961 -9.150897 2.9565446 9.391255 -3.92224 -0.59733224 -2.3448722 4.3163934 -13.048514 6.928369 7.9406924 0.96927106 -2.8281748 -3.7932472 -2.739094 8.819579 6.2288184 -2.1838708 9.143694 -1.4863181 -3.0475721 4.9934793 4.3788157 -2.6945882 5.4858093 2.209272 -8.208973 3.5089622 -11.20438 -10.950293 1.6346661 -10.703657 -4.624194 5.964488 -2.7416205 3.5793834 -5.6067343 7.660232 16.598627 5.022401 -3.4681373 -8.212116 -0.64630526 0.28811622 1.3122226 -6.5722275 -7.294172 -0.6500189 -9.320923 -6.076796 -0.4427668 6.963781 -0.5708726 2.6453106 -4.2266073 -4.772264 3.1666985 1.6814712 11.913171 2.6916785 4.479132 -3.5425253 2.0929635 3.9502883 -14.744593 -1.0112914 -7.866986 -3.7933004 -11.239804 -7.61355 4.992022 -11.259766 -0.3069589 2.576454 3.4506743 3.3206694 6.8591995 4.887903 -5.3649254 -0.00895399 17.636652 18.397133 2.8671799 6.1664596 6.9911847 7.8257985 1.9701693 -12.994394 -10.944235 -7.9078665 10.062567 12.811398 -10.076985 6.307147 -4.2433705 14.386164 4.366011 2.1503232 -0.07085952 16.702547 -3.2299132 5.9035015 -11.794482 3.4454112 -6.6358137 7.5602984 7.836357	Petunidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is petunidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It derives from a cis-4-coumaric acid and a petunidin.
118797967	-4.131195 8.311369 1.113819 -5.5867143 0.71899694 -22.989073 -9.8149805 1.1092964 2.2765458 3.7351046 16.875603 -17.108406 0.6642256 22.814009 16.169868 -0.032797754 10.985018 -1.9351099 -30.861673 14.805408 -6.4647346 -14.77841 0.9109831 -14.182311 -3.1363165 0.72261053 1.1040972 19.047235 -3.9384286 -5.4451756 1.7894015 -2.5330715 8.2860985 9.760419 8.664054 5.9514155 -0.21577066 7.827467 3.839211 -3.5466568 -7.1147914 5.114018 -3.5917654 -12.668002 5.58289 -5.3230853 11.830194 -6.297075 3.9706383 19.165865 13.759658 -1.5296451 7.053461 6.7482266 4.3998814 4.364028 -12.850273 -0.36937737 -5.2903156 -2.9559503 -5.783727 -7.2329164 -5.3859477 7.4514017 -2.112125 -3.895372 3.771839 3.2306077 -0.9079131 2.1820967 8.295957 -0.09440291 -5.942028 4.879798 -5.699945 -8.766456 -20.967113 23.866516 13.955005 14.414869 -2.0202518 -10.868043 -3.290935 1.0091058 4.563357 -3.4623208 -1.8419994 -5.000472 21.014984 -8.390261 -2.9049208 -12.070908 1.0356219 1.0421119 4.859176 -0.106649205 8.276962 1.28652 -8.1904745 -0.2957394 6.6366644 -13.25822 -17.90259 -4.813194 10.080059 5.1885953 -0.6601477 -9.187905 6.460623 -1.1105587 -9.611813 -1.0015657 -5.6248765 -2.9195113 19.423584 -9.876568 -0.33964092 2.0408113 8.300766 13.625765 13.287646 -0.45421606 -11.358286 -5.4875016 15.791753 -21.789352 14.454237 13.874101 -14.525854 5.9111238 2.3465407 2.3113503 -19.0398 4.5291295 25.916517 12.745579 -0.65772057 -9.512528 13.3400345 18.154173 -9.081197 -2.0856762 -2.7977514 7.3083386 25.904537 -18.121422 -6.46571 6.192418 -13.483876 3.683374 17.403933 -2.879265 -26.955599 6.7000327 -5.5256224 11.088448 16.21707 5.133282 8.502323 -15.411879 -13.950368 2.3085172 -3.6915047 -5.241591 18.898415 -6.3013234 27.868843 12.337055 -6.8111234 -7.3142185 4.032488 10.310548 13.497733 -3.8983338 3.2343671 0.15490884 12.982022 6.8066974 -9.252033 4.3426533 2.6777027 -3.399287 -19.782923 -6.921435 8.043436 -5.8841667 -8.966651 1.1104904 -1.0543135 2.941353 9.415386 0.71543187 4.7201743 3.3482118 -9.033064 3.4493396 9.2321825 -5.0989757 -0.12791413 -2.3075945 4.959191 -11.912912 7.5309987 8.346991 0.6282661 -2.8179011 -4.6170845 -2.4591496 8.442319 6.536166 -2.8922567 9.097357 -1.8720165 -3.7598538 5.178543 4.02994 -2.4965413 6.6787877 2.6173759 -7.8227544 4.5623636 -11.216814 -10.844579 2.5458634 -11.0192 -5.575564 6.6505136 -2.7956095 3.7266421 -6.261185 8.144356 17.335505 4.54522 -4.154387 -8.035803 -0.26618573 0.27563703 1.2705888 -7.1394024 -7.3106556 -0.5605305 -9.56677 -6.1372905 -0.8354302 7.398264 -0.1804289 2.8664129 -4.41138 -4.4785748 2.937038 1.131367 11.856342 4.0590987 4.6118793 -3.6216455 1.9638841 3.1436257 -15.529512 -0.40221137 -7.65376 -4.009451 -12.178759 -7.7423515 5.3116593 -11.14108 0.23379394 2.1956959 3.6383317 3.1000547 7.127694 5.1518726 -6.4588733 0.4099057 18.104279 18.825974 2.6328757 6.6889696 7.255868 8.855523 1.7050569 -14.377524 -10.802807 -9.268429 10.292445 14.180699 -10.599543 6.8264875 -4.1565523 14.813003 4.074336 1.9744154 0.07956098 17.481081 -3.8005378 6.489751 -11.764785 2.661561 -6.871514 7.9553776 8.888033	Malvidin 3-O-{6-O-[(Z)-caffeoyl]-beta-D-glucoside} is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(Z-caffeoyl)-beta-D-glucosyl residue. It is a beta-D-glucoside, an anthocyanin cation, an aromatic ether, a cinnamate ester, a polyphenol and a monosaccharide derivative. It derives from a malvidin and a cis-caffeic acid.
440274	-3.419081 1.8774494 -1.8792545 -1.4815289 0.9135834 -3.4861662 -1.8378614 2.1504486 -2.3490446 1.0921023 1.8003018 -3.915542 2.0698907 3.4374533 2.7866642 -0.4469487 -0.81322575 0.5321264 -7.178898 3.300698 -4.174851 -1.8562793 -1.5447992 -3.1849036 -1.370654 1.7445786 -1.2229012 2.472029 -0.89425254 -5.151924 0.8942212 -0.5649309 0.26689667 3.1794999 2.4426632 1.6325961 -0.003768146 3.4794567 1.1704895 1.631253 -1.821083 -0.7521441 -0.24673383 -1.3253192 -2.9700768 -0.06795767 1.9944323 -0.8414525 0.020200048 2.1493406 2.2387567 -0.94925296 2.9121628 1.428006 1.9028584 -0.6990235 0.9651102 -0.9315635 -2.5540082 -1.5516579 -3.472353 -1.5920244 2.788889 4.4303427 -3.8163388 1.6674366 0.32176608 -1.0251715 -0.104947306 -0.46507892 -0.8945273 2.6501064 -2.9797134 -0.89455557 -1.9617954 0.9210014 -2.2642927 -0.42279953 2.1868238 4.1234517 -0.2920724 0.9361759 0.9868858 2.779242 1.1871002 -0.2726517 3.7031019 1.3697606 2.0377443 0.19431211 -2.2476168 -0.1849866 -1.4853039 -0.2468904 -0.7139136 1.0342336 -1.3332803 1.0550795 -1.5343606 -1.8056021 -0.5588397 -1.0073733 -1.4030904 -1.9422671 0.3143645 -0.6753252 0.42535895 -1.2305493 -1.3715055 1.5137885 -1.9815347 -3.558628 -3.1820052 -2.2994287 1.6244229 -1.2306815 2.8301556 3.8856375 1.7646744 3.0942 2.0366447 0.24952197 -3.2356067 0.7429267 2.9140053 -4.3018923 5.5029073 4.4752364 1.490004 1.1491702 5.527788 0.2889694 -5.8774533 2.6048572 4.642642 1.7338915 0.11576228 -3.2821527 5.7229853 1.9265217 -1.7576673 0.3558823 0.9670532 3.0112774 4.4273252 -5.3432326 0.9972036 0.94328064 -4.936025 1.3449782 1.8937765 -0.73174995 -7.4215527 0.76542294 0.075908214 -2.3549469 3.595401 -0.089309305 2.983454 -3.2101588 -1.4728899 2.2713788 -3.607309 -2.3958979 0.69003856 -5.3444004 5.7099094 3.2806108 -0.52422994 0.85353845 -1.3359029 0.8094291 3.1995494 0.76155615 1.3349454 -3.232347 3.7985713 2.503145 -3.6089756 -3.3388627 3.4258814 -1.6700842 -2.5333564 -0.18468453 5.3139253 -1.3831813 -4.0813236 2.980585 -0.45336932 0.6311768 8.251361 3.0803733 0.82736075 -1.9222784 -0.88248646 -1.1983398 0.24570875 -0.6799359 -0.07728121 -1.4069011 1.9663078 -3.5744348 1.9362109 -0.16148674 -1.1456192 1.4531513 1.8125161 1.1628937 3.2561085 3.4004698 1.169706 3.4700696 2.9032211 1.539826 4.301336 1.9740633 -2.1033785 3.184047 0.37808353 -0.48049688 -0.37484002 -3.3521347 -3.4192648 0.2183235 -4.322234 -0.65237033 0.44162378 -1.2439926 -0.7128744 -0.41062176 -0.8564174 3.382029 -1.1972691 -1.7731867 1.773263 2.2240913 -0.30300918 -0.16699159 0.40490842 0.6456682 0.52715 -0.56970686 -1.443136 -0.30107528 0.15012191 -1.893131 1.2716975 0.6322061 -2.7655046 0.6058021 3.2827697 1.4869341 0.2066723 2.8184695 -2.7548752 0.96512514 3.5535214 -4.5842366 0.52219856 -0.8980547 0.046947554 -0.8078106 -1.5279472 0.38479203 -2.0381863 0.86096627 2.0974522 -0.1998756 2.818711 1.615786 -1.1638302 -0.14944008 1.1243525 5.1170835 5.9318676 -4.452177 0.8660655 1.1263771 -1.6660728 -3.3488002 -3.0595112 -2.4209404 -1.6915581 3.5969224 3.030773 -2.463171 2.0899541 -0.94962096 1.706537 -0.77887726 4.831413 -0.14432724 1.9798145 -2.9434886 -1.385308 -2.8887348 0.43005973 1.503171 3.3924809 0.31028616	N(alpha),N(alpha)-dimethyl-L-histidine is the N(alpha),N(alpha)-dimethyl derivative of L-histidine. It has a role as a fungal metabolite. It is a tautomer of a N(alpha),N(alpha)-dimethyl-L-histidine zwitterion.
86583497	-1.8384541 17.307589 5.1306243 -1.1606319 3.9016895 -34.69029 4.9653015 5.7216024 18.00358 9.757857 4.426075 -9.163187 -12.648841 8.263682 5.6275444 -3.3869264 9.510671 -11.382661 -37.89183 21.788904 -14.146455 -26.592806 -22.556787 -10.49573 -15.341685 1.9802507 4.824647 14.323144 -0.9411694 -11.618718 3.7164834 -2.1067927 4.4267015 16.441135 27.683043 3.3830903 -4.97015 18.82072 2.4587975 -1.7570248 -15.916515 9.605002 -5.5209036 -3.6821258 -13.206424 0.3225959 1.147027 9.7057 -1.5598562 28.46742 18.000889 -6.280266 16.751957 6.8372216 26.270176 -5.2813525 -3.032979 12.852167 -10.555067 -10.710918 8.170162 -12.010526 10.055706 14.952843 -11.022542 3.711877 8.804268 3.778362 3.896292 -7.261642 3.0296571 10.036045 -26.991337 9.057571 -1.168059 -5.451186 -31.652622 17.723803 1.1068709 6.062296 -18.00259 -13.072554 -9.423961 4.916767 6.831528 -5.374672 17.980644 6.6279087 19.020355 -6.498689 -4.1883874 1.9992845 3.1224525 8.04337 -8.860006 -4.523461 20.82304 -1.266744 5.6250343 -3.009421 19.963871 5.236758 -23.023697 -4.2611685 7.7392125 1.5864279 -2.1322606 -0.8389026 6.2079144 16.796663 -18.704054 4.4565644 -1.9130595 0.11197986 23.961115 -13.334468 -6.147327 7.370819 16.553429 13.604729 16.400675 6.0508475 -26.4982 -2.5329332 12.863058 -30.78362 32.171005 17.488018 -16.406181 19.677225 6.429968 9.300288 -25.104797 31.068304 35.914936 3.396704 12.352081 -3.370591 33.758442 24.36915 -9.27963 -2.057999 2.0642323 11.777364 38.991608 -20.57272 -10.992407 35.50915 -26.105513 4.396175 17.48505 7.198565 -22.63259 5.497287 -1.4241778 10.151621 32.73099 23.004711 35.514217 -9.767085 -29.906113 1.3591043 -25.429707 -2.9185731 11.2489605 -8.674822 45.577652 14.431151 -22.901934 0.9609807 16.704645 22.270271 16.030493 -4.332718 -5.3844595 -4.5368447 32.28152 22.960747 -3.2736197 -5.2554917 -13.305589 2.9737146 -15.059151 0.20457953 7.848416 -1.8164687 5.109205 -11.223268 5.890144 -1.5138229 14.856457 13.232729 7.4730544 4.427197 -2.1113462 12.2401085 5.1012545 1.4769715 -1.3673861 2.8937519 -7.936836 -7.3841696 12.923269 23.679592 10.843232 1.8771915 -1.1501105 1.8735362 2.983279 17.062952 3.5386748 -3.9702134 -10.4255905 -3.405811 -7.60457 13.48147 -6.717128 2.7722707 13.7273035 -5.46912 -6.94856 -1.4946638 -5.167658 16.24899 -10.517768 -15.796103 -15.959191 6.024561 3.7931187 8.384186 -1.771426 7.8897533 -2.7924244 0.45488834 -3.142184 3.0546808 19.664467 -3.859931 -21.534485 -9.548178 -0.21126899 1.9576375 0.6666874 -7.6052704 16.393053 -0.32542595 0.19717951 -10.759414 -2.7492447 -2.2849104 8.378229 5.149765 -4.4380817 7.2103286 7.114455 13.153732 -0.20469916 -26.91753 -7.9635677 5.0121336 -8.315709 -10.817591 2.6451004 -5.2383943 9.475638 -7.396817 11.655066 7.9949937 15.901684 -7.2450604 -0.010537192 5.1503754 8.035452 -6.562208 26.176147 22.54256 -6.5450654 -18.650621 9.749166 12.0282545 3.5248473 -6.604924 -0.43648747 -0.52626276 15.83775 -18.464708 -3.581505 -6.6672516 16.205791 0.15959385 12.004919 -14.9620285 26.08442 -6.632272 7.064159 -26.199667 -9.003477 -0.21814944 13.771197 10.16706	Trihydrogen 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate is an amino sugar phosphate that is 4-O-[4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosaminylphospho]-N-acetyl-alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of a 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(3-).
86289723	1.7008064 3.1596632 0.76988655 -6.754914 -0.097246885 -5.306936 -2.446158 4.6384425 -4.981305 3.1862001 5.378841 -8.15059 1.677757 -1.8956071 -0.93617654 -2.8103912 -0.7745174 4.081421 -8.935322 0.44136512 -4.553155 -4.080323 -0.15577742 -12.500795 -3.3038173 6.5150747 1.5868638 9.575999 -5.3017116 -4.8578277 0.74514747 -3.9295201 -0.977778 5.6729584 7.653215 6.3678317 -4.0297313 11.262806 -2.482465 6.4216013 -1.5465071 -7.378416 -1.1632067 -1.9608657 -8.379605 0.39303592 -2.170486 2.308409 -1.0084109 5.6918244 6.279887 3.444266 4.337649 4.6474347 3.603651 -5.6597786 1.0115292 0.58740306 1.5698681 -3.5012932 -1.4470369 -9.365833 1.1821897 11.227693 3.9527051 0.6540693 0.5317334 0.092199296 2.8740075 -3.2265859 1.2950069 -0.27647525 -4.810539 4.4463015 -2.61222 0.030140229 -2.3936374 5.9236584 2.535812 2.8968184 -6.6449556 -1.4529842 0.46396676 6.798797 2.149423 -2.12421 0.87855595 1.9746196 10.717268 -4.973443 1.3639183 4.110292 5.5660505 -0.7664768 0.168239 -0.6185013 0.10043892 -0.7086344 2.2773986 6.564088 5.061656 2.8991709 -5.0335445 -1.6264626 -6.289632 4.545336 -0.18460563 2.262611 3.2636943 6.921913 -3.8636732 3.61151 -8.11448 -2.4666307 1.4136863 -1.7087659 -2.5391424 5.176658 5.1452913 9.444591 9.670328 3.3131297 -4.2055264 -0.2832179 3.1378615 -12.460527 6.546847 10.169795 -1.7773963 4.4685454 9.461869 -6.638265 -4.6189427 2.9202302 5.890852 -2.991167 3.3674793 1.9374082 12.476791 -0.33794552 -5.453302 1.3041373 0.23892726 4.648449 9.111269 -14.587657 -5.2793055 8.900272 -6.7259355 0.46416986 1.4302819 -1.5293822 -6.641813 3.5610175 -3.029122 2.774608 4.3357553 8.6373415 12.08297 -1.1821713 -8.3921585 2.831286 -3.1177561 -6.673958 6.0469265 1.0899433 5.257552 8.854613 -3.2006726 5.2406054 2.0129583 8.343668 -1.154795 1.0107833 -2.7360368 -0.7733259 11.630113 4.4009027 -10.784623 -10.907664 1.551784 -0.15282482 -5.4616714 0.8893416 6.426658 4.3528066 -3.134858 0.46135867 4.4450784 7.959716 2.9782026 10.954313 -1.8800342 -1.3661768 0.31043252 2.4541728 2.7836258 5.091313 5.122509 1.528044 -5.345234 0.5399803 3.0760374 2.9839995 1.3564705 -7.4353595 1.6232988 -1.2405282 1.4211206 -0.69678295 -2.7601967 0.059785906 4.364133 -7.9410143 1.4044954 -1.6993927 -5.4427834 -1.9309081 7.39008 -3.484357 -2.8517437 5.880471 -5.0846386 4.408004 -15.262192 2.776305 -5.075077 1.310554 -5.213582 7.4860806 0.59781927 2.6733074 -4.7057657 -3.594413 0.9142234 -1.3302822 8.542238 -0.4254414 -4.830449 -0.5323777 -2.3962314 -2.3234293 2.3827245 -1.975354 3.1684694 3.4812355 0.4454695 -2.2502139 -4.333025 6.2834954 5.997232 -0.4907357 -1.3347806 3.1938026 0.6022758 -3.300015 6.4341874 -6.2474065 -5.4141808 -3.1809616 1.1072024 -5.1833353 -1.2213755 -3.3583672 3.3981578 1.1981605 3.6078641 -5.5346584 6.217199 -3.4105618 -4.335139 -3.7542596 0.32146025 2.7615502 0.73882264 9.861741 -3.2252173 -2.731948 5.103891 -4.468177 -6.462634 0.9957863 -2.1215603 -1.4515386 6.5573363 3.5767543 0.4072944 -0.25590122 5.6370316 5.6950674 6.5436525 1.4779298 4.485831 -1.3280705 1.5475805 -6.4064136 4.4689465 -0.23103383 4.0668163 4.6657777	(2E,18R)-18-hydroxynonadec-2-enoic acid is an (omega-1)-hydroxy fatty acid that is nonadecanoic acid which has been dehydrogenated to introduce a double bond with E configuration between positions 2 and 3 and in which the pro-R hydrogen at position 17 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
11109567	4.9237595 4.132817 -3.7955885 -2.1563487 -4.8982506 -2.779351 -6.5711102 -0.45718992 0.43649518 7.6417575 2.944158 -4.4117455 0.1915195 13.252174 4.0442095 -0.3729697 6.9811206 -3.2751179 -6.7205386 6.8429165 -6.42846 -7.9728746 -7.4184027 -0.7537274 -4.4068174 2.4708722 -0.02352769 11.13668 -0.26664245 -5.4051695 1.3580713 -1.6519009 -1.7229534 5.85427 9.120732 1.0733362 0.46281305 3.901185 -4.2866993 0.5459949 -3.1959784 3.361071 9.742809 -2.851452 -0.13301793 -3.8343236 3.5722473 -3.2286139 -0.93096113 5.4448133 6.8454647 -4.659556 4.289801 -0.28231817 2.164337 5.048648 -0.21397816 2.7568462 -1.8309598 -0.13119832 5.5635977 -6.3187604 -2.6139383 7.9231586 -2.899962 -1.7092752 0.5126665 6.401248 -1.5172924 -2.264542 -1.6373628 3.850977 -5.82482 -4.5114226 3.199794 -3.2845125 -0.98318565 7.5293784 5.525177 6.19664 -1.4855543 -0.24802831 1.670976 6.7081065 2.7939243 -6.0630403 3.5935915 -5.3659883 11.614066 -5.4506764 0.9701991 -0.8336491 -1.4579127 0.95167625 -1.8348435 5.955872 -1.7241915 3.2260337 -5.7013307 -1.5869813 0.2950809 -9.721879 -6.3560224 0.5874773 6.400191 0.5690856 -2.7346826 -5.234786 -3.1784918 3.1331384 -3.799647 0.094115555 -0.64709157 -0.99439716 6.223236 -3.6494808 1.9952646 -0.04678926 4.9300714 5.126761 1.912588 1.5598238 -1.8578782 -0.3965648 6.3531227 -9.311727 7.8501706 2.8603625 -2.7543614 6.951798 6.0645494 3.3745017 -10.225619 1.3870134 8.106281 3.2179182 2.4761667 3.97152 6.350671 7.6296706 -3.65218 -0.8355669 -3.7351804 2.5249586 2.0771277 -6.404979 -4.077722 2.54863 -4.4760385 0.601041 -3.1406345 -4.2162704 -9.593069 3.2865238 1.7090228 -2.9088938 3.7903006 3.9658475 2.5351346 -4.4761686 -3.416307 0.52323234 -4.81807 -3.473154 -3.4324105 -1.306332 4.9467 2.868658 -4.8484306 -2.9488268 -0.9895564 4.65426 1.8848068 1.6494626 -1.4385746 -2.6683044 -0.76978904 6.858738 -0.9533988 1.6098512 1.6313107 4.302555 -4.269311 -1.1016262 3.9664242 -2.8702323 -6.961624 3.7774668 -0.41540003 3.6614523 5.489486 3.6068072 1.3690481 -3.6949594 0.8689958 -0.45891446 4.0605083 -0.91130275 2.1629 3.54388 3.418079 -2.381097 3.5409904 5.626538 0.8443535 2.913145 4.086319 -3.5875368 3.0839171 4.999183 1.4991038 0.85320365 -2.43813 -1.5511162 1.1151853 1.9095032 -0.7461604 -0.6510112 -0.90326184 -2.8577313 2.5863628 -5.3107843 -2.637709 0.22402811 -3.2956882 -5.1920466 -0.9594622 0.4248507 -0.5235494 1.2545002 3.0265062 2.459556 4.824222 -4.987386 3.493712 1.2494454 2.1444888 0.050039113 -0.45952538 -7.3908772 -4.6165323 -0.94812036 -2.6894262 1.9788342 -3.9319847 -2.4123318 -0.7631006 2.1885204 -3.9272926 -5.962523 0.88456494 3.520781 0.9154906 2.336649 1.4581273 3.3888974 4.785587 -2.5745711 1.8870882 0.2445818 -6.6506934 2.6658583 -7.0055275 -0.5944465 -7.037176 -2.796913 2.254161 -2.2175548 1.2157682 1.9491514 0.41696468 -1.0697107 -4.221784 4.9864073 3.406444 -6.4614706 2.1075904 2.8412812 -0.8795184 -4.7479 -8.39689 -1.05954 -2.1468692 4.0644093 2.6291142 -6.1895137 -6.7978306 0.98097247 3.6932955 3.8035839 -0.0670798 -1.5287564 9.7268715 -1.7756076 -4.8153305 -10.794493 2.377577 -2.0999587 -2.2700734 5.141452	Cembra-2,7,11-triene-4,6-diol is a cembrane diterpenoid obtained from tobacco and shown to have antitumour-promoting activity. It has a role as an antineoplastic agent.
134716593	-3.3640156 6.885422 -2.7866971 -0.3505991 -1.0315956 -8.114263 -6.0543137 0.69592065 -3.0982685 3.8314462 2.8134122 -4.4927483 -1.055751 8.388467 3.3704686 -0.60897934 3.922597 0.2509688 -9.546919 5.9948187 -4.3418713 -1.496299 -1.6610402 -4.3116307 -1.7827519 -0.6512686 -1.1168536 7.5584874 -0.6036031 -5.0910144 -1.0942911 -2.8086946 2.5804029 4.078887 2.3795993 1.9184818 2.7484784 0.95666534 -2.4407766 -0.3810571 -4.23714 5.648998 2.9825604 -2.482801 -3.6081467 -5.4664564 6.7863574 -3.0458183 -0.042073265 3.5309732 6.842202 -2.205552 4.0192156 0.060028907 -0.8964921 -1.0550995 -4.5487194 -3.7819676 -6.399702 -0.94116664 0.8209494 -0.13896683 -2.0224857 4.787911 -0.89024705 0.79025877 -0.48965895 2.4604783 -0.55150026 1.2800103 -2.6271667 4.9798975 -2.6638215 1.7142618 1.0514535 -2.8241878 -6.541049 8.021067 3.6454334 6.425252 1.7702606 -3.0861778 1.4466723 1.1348407 -3.2855644 -2.4526603 4.1153893 -5.028253 8.753587 -3.1436822 -1.2552468 -6.5737433 1.4243742 2.045666 -1.4067585 2.713078 0.53413415 1.2409039 -4.3119845 -2.8373373 -1.8472878 -3.9347684 -6.5342298 -0.8243124 6.4953647 1.7464113 0.74571556 -5.6329975 0.16456088 2.8642077 -1.817186 -4.6122236 -4.461409 -3.9059532 8.264039 -5.025734 3.8425324 1.987433 2.34485 3.4107487 -0.17977007 -0.7612973 -4.942106 -0.6001792 8.417412 -8.585926 6.1884656 4.894723 -1.0755149 2.566835 5.1632075 1.0009825 -7.6299496 3.690959 7.6545844 3.5837815 -0.001707077 -3.8612328 -0.11509424 6.116053 -2.2201219 0.718259 -0.79759204 3.2548668 12.548311 -3.713916 -1.6819092 3.5320284 -7.0667105 1.9197868 10.874558 -6.049194 -13.860985 2.6659517 -2.1088061 -0.06389312 5.1556096 0.12467152 3.2967134 -8.682289 -4.577574 0.6658286 -6.1391087 -1.5673689 2.6038651 -3.3077962 13.874216 5.5915833 -6.5987873 -4.9632883 -0.06171002 0.68327194 8.081234 0.66281337 2.8661127 -5.3535385 4.194455 3.4901202 -5.5955005 1.5866405 5.6773124 1.043876 -6.8864107 -3.3997781 3.535625 -1.9611654 -5.98565 2.3928592 -1.4751787 -0.25395066 5.965761 -1.9804546 1.0294755 -2.1505015 -3.4010274 -0.5208694 4.147309 -0.5381764 -0.6893719 2.412448 2.8934133 -10.032577 1.9723831 4.326789 3.9187799 2.104902 1.5303333 -3.2229266 5.585765 4.5247197 1.2518253 5.224343 0.60255927 0.12067669 2.2285933 3.3550785 -1.9148753 3.0912576 -0.4394489 -4.138955 4.027969 -11.226209 -3.5227795 -2.2745302 -7.6036186 -1.9573112 3.1876383 -2.4969501 0.2528122 -2.078649 4.406807 8.444158 4.2625847 0.18489891 -2.873431 -0.692148 -2.8130984 0.09256485 -0.92197275 -2.6268322 -2.3499112 -6.278511 -5.002775 0.73748684 -1.0070133 -2.840598 1.8164151 -0.8906702 -4.5567775 -0.41845965 3.1698368 7.8092833 2.1812086 -0.5894222 -3.0878768 2.8301086 3.8595555 -5.433183 -0.8605603 -3.037099 -3.9697912 -2.1844609 -6.922158 0.7384874 -6.903874 -2.497509 -2.663949 1.3401622 0.8581536 5.297683 2.6214454 -5.090744 0.777156 7.969006 10.693908 -3.805936 2.5618072 4.25958 -0.634607 -1.8547652 -9.669223 -6.770855 -6.5856805 8.045142 3.7241347 -4.965222 2.8289433 -1.2062606 5.8275957 0.3045216 0.1418993 -1.3940504 9.915648 -2.930429 2.131117 -6.6638684 1.7767497 -0.36451125 0.3712257 5.773714	Lansamide 4 is a 3-hydroxy-6-methoxy-1-methyl-4,5-diphenyl-2-piperidinone in which positions 3,4,5 and 6 have S,S,R,R stereochemistry, respectively. It has a role as a plant metabolite.
101527493	3.3845081 5.4503107 2.2868822 -12.157311 3.4733648 -7.874955 -3.8323696 10.061119 -9.366966 4.745961 7.9711394 -15.209324 1.9352658 -6.224282 -3.8348172 -7.60672 -2.7339182 9.041321 -13.511528 -1.451819 -9.01709 -5.442579 1.4427646 -21.930262 -2.9286988 12.619046 0.6735216 13.311184 -10.234413 -9.116902 1.2588003 -8.077778 -1.0339872 10.15744 9.96853 9.657408 -9.000295 23.08467 -3.1741314 13.449105 -5.1155443 -14.721342 -0.7047831 -4.302161 -17.903502 -0.84051645 -5.0707703 5.894719 -1.211803 11.256162 11.103274 6.286357 8.708875 9.8652 7.8180294 -11.974751 3.2850776 -3.3924892 1.1514432 -4.5655622 -3.7477794 -18.512383 2.2925959 20.904222 9.892382 1.6467304 -1.5503472 -2.2700174 6.199451 -2.8714828 -0.4247783 -2.5194545 -7.8315983 10.621504 -3.8813512 -0.041842207 -1.2233468 9.372908 2.0099564 2.3948262 -11.581176 -3.6851203 0.39180103 11.421855 4.163548 -0.8751075 5.728505 5.737514 19.217712 -9.664101 4.6890254 11.564673 9.225958 -1.4888887 1.6360925 -2.099742 2.663718 -1.3936082 8.953832 12.15299 8.721552 8.046358 -8.58019 -1.6850123 -15.4379225 9.448416 2.6484687 2.316508 5.117037 16.038084 -7.4633126 9.874973 -13.229066 -2.621575 1.2764336 -1.3839122 -1.3893223 6.704786 9.854137 15.400033 18.379774 6.6839314 -11.602638 -1.6865797 5.3247614 -22.82925 11.739176 17.687405 2.5806375 9.231229 19.500576 -11.522594 -6.909261 7.1749344 11.037706 -4.354094 7.5429916 5.9993243 22.806866 -1.5066326 -11.920628 2.0540946 0.4423952 8.403839 17.731394 -24.83429 -8.892437 17.124903 -12.81527 3.3297484 5.1301064 -0.4458946 -11.310314 4.9821253 -8.897093 5.858647 10.772997 17.311954 24.158014 -0.65093863 -17.06685 3.4029536 -9.551365 -12.713169 11.550627 1.208028 10.510306 15.5792465 -8.288576 12.165553 7.143288 14.335601 -3.1174994 2.5540364 -4.4082665 -1.8602145 22.75428 8.78897 -21.542406 -22.758394 3.5238528 1.5679445 -8.211108 3.3057353 12.491315 8.443027 -4.740723 1.6348861 9.30316 15.606628 4.5589514 21.739923 -5.003704 -1.2571462 -2.0478697 1.7374542 2.28554 12.179215 8.862446 2.4721224 -12.813999 -1.491434 5.689655 6.8457594 2.611214 -13.360455 2.3628213 1.0987365 0.58133686 2.51198 -7.6574903 -1.2044773 8.729007 -15.893399 1.3727274 -2.078667 -13.085238 -3.7437165 15.291282 -5.8705215 -6.2434216 10.283204 -9.849012 8.563356 -30.692562 4.2666044 -8.45384 1.7006004 -12.020917 12.477198 0.5178546 3.282248 -10.6665 -8.96741 2.0095177 2.0238285 19.857944 0.9599359 -7.2136183 2.7448452 -1.862931 -4.9947867 5.139099 -3.4278483 5.0949383 4.202787 5.1493297 -4.58309 -7.798087 11.313613 10.620532 -2.4190104 -3.4621558 3.1573331 2.2131214 -4.3547974 10.847723 -11.968881 -11.283249 -7.3767047 2.796155 -10.123378 -0.5131878 -6.9654245 9.840196 0.23134348 0.7517735 -11.667605 12.652643 -5.615999 -9.283001 -7.0045834 3.9215062 5.320343 1.3502951 17.743378 -7.7339983 -7.477416 11.140618 -7.7295175 -9.8467455 -1.8586333 -4.119709 -4.7064815 13.676049 6.997206 2.8283703 -2.7114115 10.373321 8.215128 14.743607 4.325154 9.992948 -0.6088004 5.3217497 -14.177023 10.28477 -1.2576262 7.6103535 9.78826	13-(octadecanoyloxy)octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 13-hydroxyoctadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 13-(octadecanoyloxy)octadecanoate.
5326970	6.1758423 5.8304076 -2.8893797 -4.667893 -6.3961596 -8.176563 -7.1472535 -1.877447 -0.74383247 8.668828 6.1674304 -11.690189 -1.273744 13.218184 3.0924323 1.0748633 7.100968 -4.296269 -8.2199135 6.604127 -10.4678755 -8.882893 -8.722413 -4.2802777 -11.049959 3.5881248 0.99852455 18.390749 -1.7722471 -6.6461163 1.6611309 1.1440278 -3.5410595 7.561502 13.312577 1.5490782 -3.3525977 3.0866983 -7.061247 2.983951 -4.311654 -0.20832953 10.666387 -1.2478352 -3.6357427 -5.0235333 4.5572476 -1.480603 -1.9799012 7.0733194 7.6689706 -3.8925188 5.092074 0.04637076 3.4123034 5.681342 3.725044 5.628226 -1.2140521 -2.1208804 4.3896985 -11.983506 -2.2378695 12.888371 -3.6045015 -2.1531632 3.2803233 6.3850746 0.8610647 -4.6142282 -5.002137 5.6231866 -8.850325 -2.6424947 3.196872 -5.9419436 -4.1545415 12.276604 4.4972043 6.738756 -3.2930224 0.20857029 -1.1122164 9.477312 4.4333653 -8.098256 4.8582673 -4.99356 16.27185 -5.842486 2.964826 -3.3436792 -2.5086029 1.3273605 -2.5227966 7.454539 -2.8194509 3.8052483 -6.6630135 -0.52493316 0.07365586 -8.470382 -8.348982 0.68866545 6.4540806 3.1017501 -8.871532 -5.9784026 -5.5816555 8.413641 -8.495875 -0.06843898 -0.2742963 0.29837137 5.5490456 -5.1287174 -0.117133856 0.7249857 7.0796027 9.453905 5.0813465 3.9146206 -3.909931 -0.38008368 6.884542 -11.52552 11.634848 6.788343 -5.643138 5.5378165 8.323533 0.56173414 -10.154282 0.71960425 7.2918587 2.2845929 3.0981839 4.638893 9.920104 5.7180696 -8.671785 0.5583472 -0.7430482 5.574065 1.7386951 -8.15935 -5.572375 3.6782124 -4.13993 0.3925476 -4.418822 -5.137313 -9.991779 5.113002 5.4939322 -4.1700535 4.2858057 5.4731727 6.6669993 -3.5685072 -5.9723573 2.7044485 -5.0787005 -6.5555954 -10.473497 -1.6727681 8.25115 2.3690295 -3.8278375 -2.63994 -2.5926092 6.611969 -0.4052733 3.2082596 -2.8021808 -5.216422 -0.014559977 10.458669 -5.6633596 -2.4868498 -0.10384188 5.837878 -6.4750996 -1.2693473 7.0764246 0.4754767 -4.50487 2.66101 3.5294023 6.908677 7.514525 8.073773 4.964173 -8.5281105 2.18217 0.5765416 7.31233 0.7161555 3.0342846 3.5772917 3.7281847 0.27706373 7.202815 8.533508 3.9332738 4.6201925 4.536171 -2.201336 3.5840466 4.7681255 1.6600494 -2.4158554 -6.425013 -4.5071526 0.81387293 3.9522438 -0.10874626 -2.1342807 0.32231018 -0.7134589 4.540591 -7.6668453 -4.1819773 -0.29276025 -2.5173702 -7.340075 -3.5799801 1.8201123 -1.638336 7.3301315 1.3083638 1.3413563 3.9561346 -4.002869 6.112761 1.8416853 4.756214 0.32968378 0.47940162 -8.162613 -8.400562 -0.058270663 -2.0576382 1.8329806 -4.745537 0.47670096 -2.204795 3.2423642 -3.9108212 -6.049902 3.610721 1.55762 -1.6589932 3.4435494 -0.30642852 7.1932416 5.0435762 -2.2931542 0.68517965 3.2745905 -5.6228848 1.6571635 -6.5129895 1.7263973 -3.9783268 -1.2325171 3.7202783 -1.5730869 4.8002706 -1.1284221 -1.1722718 -4.033619 -5.271127 7.615841 8.551349 -2.5926268 0.18943399 0.47164053 -0.7997509 -8.149404 -11.094801 -1.3824906 -0.025674894 2.7168403 3.224958 -6.5202622 -11.709764 -0.7995442 9.38441 3.462782 3.819075 1.4159561 12.447474 -3.1787925 -5.547542 -13.822716 -0.08912009 -2.844615 0.8132185 5.876077	Ergosta-5,7-dien-3beta-ol is a phytosterol consiting of ergostane having double bonds at the 5,6- and 7,8-positions as well as a 3beta-hydroxy group. It is a 3beta-sterol, an ergostanoid and a member of phytosterols. It derives from a hydride of a 5alpha-ergostane.
46878584	0.7263675 9.044414 4.7093625 -5.0888243 2.0732021 -21.986544 -1.612711 5.22776 6.4995737 6.617573 5.094615 -11.319749 -7.939125 4.8553743 4.613969 -7.953746 2.5118678 -2.0684628 -27.907673 9.844553 -10.553208 -14.419929 -8.104255 -14.155126 -9.797683 6.239318 1.673852 11.675657 -5.795023 -7.3108997 0.8675841 -5.853144 1.1451026 13.049024 18.815329 3.8680604 -8.875366 19.734304 -0.7006371 4.260347 -11.209858 -3.4734426 -0.48327875 1.1642442 -10.781965 -0.5224819 -0.9909172 6.9601407 -2.4026275 23.169907 11.501838 0.6096765 13.720997 6.3510747 14.0277605 -3.7619898 -4.038567 5.6441503 -3.9621873 -4.152739 2.1129708 -14.290306 -0.45991242 13.289287 -1.5136092 0.32486746 2.345447 2.3415031 3.0727227 -7.6194487 0.36923748 1.1311783 -9.365439 8.302186 -1.8946648 -6.4386253 -15.803773 15.957632 1.015425 4.9985557 -10.434968 -7.989175 -4.0751767 7.446247 5.0897355 -1.6344594 8.02003 5.582068 15.461192 -7.1810546 1.9780711 5.0376797 1.6151 1.6130786 -0.3998363 -5.677507 11.607093 1.3889267 3.8832407 3.439716 8.733425 3.6046174 -15.976256 0.3556666 0.41630656 8.3302965 0.887697 -0.32206923 4.8859982 9.810791 -12.177441 10.216147 -0.50899637 -3.850143 13.364684 -6.8285465 -4.025103 6.7369113 12.473238 15.636965 18.349932 5.1165237 -16.419825 -6.163423 8.264256 -26.659452 18.761412 12.351118 -7.5990596 11.316454 9.019964 -3.9645889 -10.940831 16.657764 21.926126 2.6601052 11.402981 -1.3771673 20.543486 11.2926035 -13.996303 1.3966148 2.7051525 5.4048715 28.481112 -15.608158 -11.182219 21.54484 -15.539678 3.1318824 11.587071 1.9216037 -10.4826145 2.165293 -4.316658 9.228905 19.241468 15.226675 26.455593 -2.9578955 -22.1571 3.1735048 -12.099158 -4.141187 10.1797695 -2.0585165 28.027285 12.454744 -13.590596 5.129574 11.97419 16.580418 5.7628503 -1.2026384 -4.930366 1.1760054 20.99897 15.4156475 -10.972224 -11.28629 -7.489009 6.111081 -12.211609 1.3416623 6.5720105 0.9867459 1.4503322 -5.375078 7.40644 6.466984 7.714732 15.790364 0.46941113 6.9392576 -0.9885709 5.070505 3.9674494 6.3175054 4.4864254 3.0155234 -5.947855 -5.0481 9.768245 15.637574 6.6274385 -5.556537 -1.8249843 2.1748042 0.7538528 10.569048 -3.4823785 -3.2766032 -3.795097 -10.664577 -3.5746598 5.030608 -7.0863056 -2.3367171 9.145063 -8.253298 -6.2179146 2.4399505 -5.7322054 11.592393 -16.038548 -7.82108 -10.806303 3.7451768 0.44494098 9.303888 1.0276645 5.8701925 -1.0910461 -0.97370106 -1.4268215 2.0048053 19.84184 -0.12839936 -15.592294 -4.052624 -3.482147 -5.2506776 1.7565868 -3.0650082 8.53382 5.307647 5.7881327 -8.536731 -5.5253735 3.3281622 6.335462 2.550498 -6.3296576 4.731503 5.3092628 5.0484924 3.7068133 -18.53623 -10.109045 -0.7954964 -4.2458434 -9.91999 3.4986324 -3.6930227 5.807895 -5.6817436 4.877374 -0.1615777 12.782055 -1.7598608 -2.7868502 -3.6338556 2.0444071 5.9006505 14.735878 18.898502 -3.3227873 -10.001518 12.806383 0.21991988 -4.877361 -4.6218843 -2.859018 -0.5112393 16.974752 -5.7265196 -1.1401697 -5.567439 16.250292 7.7369747 12.496178 -3.007106 20.130245 -1.0758386 6.660063 -17.137257 2.3826146 -4.232772 11.560883 7.815877	SL659 is the 2-O-sulfonato-2'-O-hexadecanoyl derivative of alpha,alpha-trehalose. It is a trehalose sulfate, an organosulfate oxoanion and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
12456386	-2.074831 2.1355953 -2.0307748 -2.1094737 -0.9040824 -5.8548217 -3.2858992 0.975989 -0.75723094 0.8771452 4.62976 -6.169471 0.1384258 6.945257 4.00326 -2.080612 -0.107158124 -1.4320915 -8.361337 4.1900854 -4.9719453 -2.6034427 0.11214575 -4.173281 -0.9487333 -1.339122 -0.85030556 6.0685434 -3.866785 -1.9033297 0.085427925 -0.9810733 0.2779233 4.647719 1.4851159 4.452875 -0.20293325 2.117358 -1.7512053 -0.9501211 -0.5709052 1.3875092 1.3705506 -2.5013716 -1.6766856 -2.5729847 6.0077786 -2.8652368 0.30494177 5.5610366 4.042324 0.33033136 3.3366177 2.7813046 -0.8750577 1.1854113 -2.4736288 -0.97531414 -2.2873263 -1.4446297 -0.8855916 -1.7129878 -0.54535586 2.3242643 -3.344201 0.62158614 1.0151306 1.6065238 -0.16199145 0.9701654 1.3359739 1.6073173 -1.2188535 -0.8038713 -2.2973464 -2.1381257 -5.1695194 6.0211997 5.922761 6.702146 1.9159899 -1.0521197 -0.044520527 1.125746 -0.27022564 -2.0984986 -1.5184388 -0.6764126 6.5899324 -1.6503894 -2.4845278 -3.5835054 -1.7576054 1.2502842 1.7303299 2.8503563 3.5272279 0.8060392 -3.234497 1.6922307 -3.0810957 -3.4548028 -4.2641315 0.53962386 1.3197755 0.44154763 -2.153386 -3.9244235 1.1483408 0.7873061 -5.1891923 -2.4305856 -1.469277 -2.280784 3.0365868 -1.2615011 2.5470812 2.3595972 -0.886323 5.6679726 2.4718761 0.12516598 -2.9848971 -2.512936 4.1274543 -4.728923 5.8126106 1.9827316 -0.9061699 1.0268314 3.9021447 -0.7588352 -4.70658 1.2548746 2.9259207 1.5244014 0.7448634 -1.4329475 2.5631707 3.8181412 -4.6089063 -0.36163032 -2.8369339 -0.27814364 6.68752 -4.941522 -2.5894403 1.3880607 -2.853891 0.788307 3.6432328 -3.9974792 -5.4771614 0.5695626 0.42999187 0.031643867 2.1044033 0.20907769 0.98358893 -3.4609785 -0.38018054 -0.0774343 -3.28734 -0.6238905 2.0611773 -1.2467549 4.7438903 2.2961023 -2.0249538 -2.1106777 1.5834014 1.9086864 3.1905117 -0.2755794 -0.03850089 -1.524966 3.851188 3.9133747 -3.512946 -1.6309792 2.608845 3.2309065 -2.93858 -0.051305406 2.536789 1.0986009 -2.9257202 2.6185079 -0.014155284 2.2265944 3.7193718 1.8236728 1.1172447 -0.423746 -1.2733499 -3.656054 2.0293748 -0.48708853 -0.38016632 -0.7714629 0.32499796 -4.98729 3.3047588 3.031532 0.0344621 2.2786388 -0.5009357 -0.91121894 3.5548577 3.7168972 -1.8898289 2.4253507 -1.4719001 1.60864 1.7054762 1.3017473 -0.2364021 1.8378419 -1.0915312 -1.7440004 -0.45349577 -4.473812 -5.066253 -0.22483483 -3.57708 -1.7598112 3.1692147 0.8628569 1.4981693 -0.36980054 2.4376547 8.381525 0.99164283 -1.9786856 0.5996265 -0.43862462 0.57689095 1.0934523 -1.2211218 -1.0353122 -0.74673104 -1.1885777 0.07277554 0.6746592 -0.792753 -0.23563194 3.2461996 -1.1837797 -3.1468704 -0.057106107 -0.1569908 3.839405 3.2381847 -0.6439293 -3.6448267 -0.98256874 0.9505434 -1.9490213 0.9526684 -1.7059131 -0.19500908 -1.117753 -1.6432042 2.9631867 -3.4132216 -0.31774002 -0.13849474 1.2278941 -0.3007162 3.6710544 1.6707472 -3.6571844 -1.0128165 5.9702187 7.587187 -3.0662832 3.3480191 2.6322012 2.6099024 -2.116273 -6.0291314 -3.4495358 -3.536866 6.048048 5.4866467 -3.3101938 2.4301205 -0.2617275 5.2315836 0.66138387 3.4410996 -0.060671836 6.1174746 -4.1495857 -0.7982347 -4.066142 -1.5177858 -0.008358359 1.8548595 2.2031596	Thymol sulfate is an organic sulfate of thymol. It has a role as a human xenobiotic metabolite. It is a monoterpenoid and an aryl sulfate. It derives from a thymol. It is a conjugate acid of a thymol sulfate(1-).
129011040	-1.5055546 9.272309 4.219355 -4.8846154 2.1596072 -24.926872 -1.3743281 5.5121927 6.8912477 6.7076263 4.8014364 -8.782138 -6.969439 6.7279196 6.494789 -8.098738 2.950918 -5.018892 -25.395058 13.666593 -13.642466 -15.192815 -11.401526 -14.290153 -8.112376 4.9586024 3.7735045 10.200589 -4.742339 -6.7974977 -2.4235706 -4.0506597 3.3284166 12.309193 14.66668 3.74926 -3.9180324 14.369387 0.31118044 3.7766557 -11.472436 1.39728 -0.050852 0.57271004 -6.946402 -0.9874833 3.449999 2.946789 -5.3105855 19.85059 10.954857 0.048002 11.735738 5.858072 12.23022 0.34015346 -5.0107894 4.4740114 -5.9538445 -2.4952414 3.154866 -6.403962 -0.36491728 5.5840197 -6.398208 1.7512525 3.4394753 3.1837368 1.1506672 -5.08065 1.569583 5.0062957 -9.757423 4.3160295 -3.386657 -9.098124 -18.571476 12.28765 3.179827 7.611421 -7.0819864 -11.707705 -5.1020117 3.2842515 4.9371343 -2.9112399 4.4425716 6.046145 10.046076 -3.436468 -1.1399204 -0.1319067 -3.71609 5.3277097 -1.6856973 -5.097063 10.5956135 -0.37057057 -2.5282505 -0.413691 5.8382893 0.26795822 -14.638709 -0.5467882 7.507221 4.157196 -0.72118413 -4.8130307 3.0788624 7.32965 -11.586222 3.7456074 -0.69572914 -2.7139935 15.506317 -8.653037 0.28244853 4.567921 8.570668 13.105801 13.629777 1.2831583 -14.7489605 -7.368925 9.421409 -22.18772 18.049389 10.022227 -8.176599 8.811498 6.112471 0.022980511 -11.807951 15.494059 20.88233 5.4345884 6.611887 -5.4735026 17.817331 12.6819315 -10.094624 -0.48043102 4.6296077 7.1267567 26.869188 -12.322636 -7.630991 16.775934 -13.521154 3.9170148 13.394285 -0.37626922 -9.721677 0.037516486 -2.6444914 6.5053124 19.106066 8.586768 18.88007 -6.7243476 -18.960897 1.2724681 -10.186487 -2.1350045 9.872292 -6.670452 28.595127 8.463159 -13.776911 -0.45014423 8.504586 9.997204 9.494791 -2.2370255 -1.460273 -1.2307345 17.130552 13.20657 -7.6924734 -5.6666574 -2.0829844 4.5654483 -12.868598 0.55912346 5.7227926 -0.9149712 -0.6101476 -4.7779665 3.1309676 1.8125625 12.872783 9.059898 2.2280958 6.1646733 -5.6522684 3.6132126 5.8524065 3.7352161 1.4550107 -0.28063387 -4.31319 -9.245391 9.908258 16.948797 3.8098953 -1.3119088 -1.7446368 3.0074518 3.3896093 11.776807 -2.4065616 -0.072939225 -5.9337974 -4.0881653 0.93523204 7.1064196 -6.7753716 -1.7087559 4.1642613 -6.714948 -1.7381469 -3.298302 -7.4400396 8.423794 -10.424033 -9.461992 -4.912454 4.73153 2.9462702 3.0810397 -0.3107752 9.124064 -0.21985468 -1.4722466 -1.5014168 1.5519999 13.110483 -0.9030661 -10.953303 -3.5957198 0.7820236 -4.811744 -2.0720417 -2.3063035 7.0395885 -0.05631558 6.090076 -7.1740193 -5.6590075 0.51876265 6.577874 7.0046644 -2.8860757 5.1017256 0.18303761 6.9632316 4.6918206 -18.536797 -4.2083907 -1.0866778 -5.298929 -9.329059 1.2405353 0.48569092 -0.43588105 -5.2354255 5.359996 6.4523983 10.879185 0.23948666 -0.27870816 0.3520381 5.255578 8.981715 20.416954 9.366778 0.95120734 -5.7368045 5.657216 2.6830218 -4.290986 -7.6708527 -4.1242 2.377673 15.710304 -10.05583 -0.1905689 -4.652563 15.83903 2.6040633 12.682555 -5.605539 19.588623 -2.6033633 3.7343233 -16.726742 -1.3164636 -3.6601038 12.461673 6.9560905	Beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH(2-) is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH by loss of two protons, one from each of its sulfo and carboxy groups. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH.
21902650	2.303451 1.977425 1.5662239 -2.9883716 -0.9172302 -2.453789 -1.9044946 1.6124701 -2.9915142 2.4739764 4.691598 -2.6103368 1.9268854 -0.7858756 -0.2645008 -2.2995071 0.92072606 1.4342494 -3.5769498 0.5156075 -1.9183741 -2.2210736 -0.03757932 -4.8106027 -1.8188322 1.9483836 1.4915838 4.7314353 -2.296028 -3.24595 -0.84846 -2.6073298 -0.6835227 2.5140102 4.1926446 2.2858405 -0.38921404 3.8515298 0.060861122 3.3024838 -0.38774437 -2.712112 0.097826645 -1.1223099 -2.577307 1.4375774 -0.29552108 0.026228309 -0.7714156 0.97482836 3.5166495 1.1903138 1.9925897 2.6719484 0.9984105 -1.7019454 0.19362293 -0.3523219 -0.26541916 -1.2104867 0.22441722 -2.5807707 -0.21940024 4.086892 1.4399978 0.80872995 0.6400462 -0.40051574 2.3920276 -2.3346715 1.4766895 -0.30721664 -2.9621189 0.14457606 -1.6691391 -0.15522483 -2.0511267 2.2769804 1.2040958 0.80217004 -2.170874 -1.2021149 -0.22192222 2.9498105 0.74144083 -0.42361024 -1.345469 0.6399231 3.1566703 -1.7363456 0.7128848 2.0689435 1.8738152 0.058978647 -0.80406576 0.030698072 0.6603365 -0.41002297 0.8362063 1.4394515 1.9994459 0.11054522 -1.9714798 -0.5160533 -2.9651396 2.0839565 0.26971126 -0.919255 1.2775081 2.7181437 -1.4864252 0.75008744 -4.0197253 -1.7462403 1.0509851 0.063542396 -1.2706031 2.0862827 2.676772 3.17639 4.9177036 -0.42207733 0.3795865 -0.869968 1.8799121 -5.648625 3.0909193 4.1560674 -0.5221579 2.5812585 3.2513535 -2.8703387 -3.0178907 1.9032073 2.47209 -0.20635606 1.741292 -0.10633902 5.176466 1.497069 -0.92183995 0.46483457 -0.12937127 1.9916935 3.347333 -5.9691243 -1.6070377 3.510267 -1.643558 -0.0089956075 -0.8700666 0.12037966 -3.0360646 0.33852857 -0.3417773 0.23323974 0.95111895 2.7421272 4.809133 -1.0710934 -4.525391 2.013365 -0.646676 -2.6364477 2.9178388 -1.1318327 1.649028 4.0133967 -2.5720327 2.1158812 0.98530865 4.1619587 -0.37974924 1.548192 -0.78014827 0.1286214 3.955154 2.0345907 -2.089125 -3.4759507 1.3044199 0.24752249 -2.4425318 0.42536026 1.9433806 0.3166662 -2.1383622 0.51502335 0.8763866 2.673933 1.2788601 4.85552 0.036691993 0.068785086 -0.17694683 1.4465059 2.5916557 1.2048242 1.6667428 0.5992501 -1.7896209 0.16934666 1.1582037 1.7087172 -0.2690786 -2.1302993 1.0456251 -0.6043862 1.0761691 0.15745997 -2.3081884 0.23698196 2.2061846 -3.050342 1.9030738 -1.3342851 -1.6463462 -2.6370618 2.1238139 -0.604754 -0.5655384 3.2795966 -2.9705427 2.1994512 -5.6826344 1.5007207 -1.4629629 -0.088562116 -1.8863366 1.4916927 0.6178605 1.2292163 -1.1965199 -1.7869049 0.63397914 -0.58587646 3.3238213 -1.7883073 -2.1854272 -0.9345629 -0.13652764 -0.63744724 0.41714066 -0.8870591 1.0410173 1.1060978 0.3932354 0.68778175 -1.7959297 2.8161826 2.715376 0.36991525 -0.8311173 0.8595858 0.63195354 -1.4391297 3.2554715 -1.9592178 -1.7237587 -2.6441956 1.4568781 -1.9850672 -1.3693967 -1.7635444 0.7447411 1.4552383 1.4548047 -1.3220482 3.0066285 -1.1718072 -1.2321897 -1.5159142 1.6593583 2.2940326 -0.62499857 3.269311 0.181088 -0.08849071 1.611468 -1.3993976 -3.0260897 1.5336249 -1.6364318 -0.5127205 2.2165928 2.025489 1.120953 -1.5906743 1.840454 2.4975975 3.5600977 1.3619725 1.650683 -0.84178334 0.791305 -2.090924 0.7187762 0.3795249 1.4922643 1.8462512	(2E)-oct-2-enoate is a monounsaturated fatty acid anion that is the conjugate base of (2E)-oct-2-enoic acid. Major species at pH 7.3. It is a monounsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (2E)-oct-2-enoic acid.
25245974	-0.11208277 13.852517 3.8037534 -3.5731566 0.47199565 -26.893839 2.1917167 7.790395 12.649337 3.445824 8.201737 -9.991174 -6.3874674 9.814554 1.5180831 -6.835305 2.3535962 -5.4461627 -28.055183 14.807511 -16.079218 -18.109676 -15.1161375 -9.209163 -12.891282 0.99843323 3.0590084 11.860166 -3.0360563 -12.551401 0.39845383 -5.7609253 3.073504 12.278066 20.074682 4.786628 0.29379314 11.566174 -0.52430254 3.0044327 -10.343265 6.0122185 -3.3457413 -5.113792 -11.461786 -0.50706387 4.18861 4.8698063 -2.170932 13.877362 19.12771 -3.1704724 10.0587 6.761826 17.829035 -5.214948 -1.0957365 2.2805088 -9.657959 -4.5037727 3.8864164 -6.7958336 6.456588 8.307391 -8.976077 4.8454447 8.551723 5.289189 5.221252 -6.492996 2.5821123 9.409235 -17.696209 3.9684517 -4.7005424 -3.9984212 -22.147942 10.032313 2.0666318 8.286315 -11.03348 -12.62899 -5.0859137 3.975044 2.8945136 -5.3188243 11.397948 9.587923 12.410948 -4.7952046 -4.290945 -1.4410391 1.2452161 6.552542 -8.324716 0.3017954 13.030258 -0.13708982 0.05623053 -1.6758953 9.667952 3.1051974 -16.73632 -3.2429247 4.785304 -2.2384944 -0.28928077 -3.9676692 1.5783572 13.606304 -13.069465 -4.3723807 -4.0806704 -0.15282315 17.82048 -5.152628 -1.1566769 2.4510963 13.136702 10.277544 14.845132 -0.6879007 -19.964502 -4.085593 11.224419 -23.831049 26.751028 16.413147 -5.782231 14.291657 8.599544 4.602974 -20.222488 20.042803 26.592953 3.6144605 8.923861 -1.8485322 23.397415 16.067886 -2.8254974 -4.7189946 2.673866 10.152668 29.560556 -13.656572 -3.982115 23.61932 -15.55215 0.11745158 11.923357 4.1473017 -21.729687 1.4012399 1.5819526 4.5967307 20.704355 13.263947 20.461432 -8.55557 -18.668554 1.9201764 -17.966156 -6.9938884 6.874656 -12.245159 32.779076 10.084164 -18.211033 -1.0716916 8.140619 13.722857 11.050604 -4.348668 -2.5234172 -6.4002404 21.99587 14.834139 -0.0855774 -4.5100145 -4.1246824 2.3624797 -11.147354 0.92873216 5.300914 -4.3406215 -0.9598208 -3.8622668 4.2620597 -1.2902638 13.994352 10.282978 5.586811 0.6103059 -4.9914036 5.6999426 6.0099726 -1.0595735 -3.2213714 0.34507632 -7.6260085 -7.3235564 8.401214 18.50725 7.266498 3.966968 3.3802195 -1.0445863 6.988626 11.976879 3.1693168 -4.4668384 -7.5369425 1.4417003 -4.154289 9.388009 -4.5422974 3.154106 9.006822 -3.1322863 -3.7620406 -6.0824003 -7.427615 7.024854 -10.332496 -10.821894 -8.692684 0.556854 -0.30551854 2.5866117 0.43526188 8.883189 -2.1956663 -0.15796722 -1.1336778 -1.3529575 14.186395 -2.764444 -11.026087 -4.7601285 3.5542932 -2.40332 -3.556019 -6.693447 11.440083 -1.4597667 2.374436 -4.931789 -4.576365 -1.7994123 10.047211 7.064259 -0.55019695 5.0843906 1.3328867 10.409472 2.0099435 -16.834005 -3.9579823 2.9529557 -3.3091593 -6.166447 -0.38113818 -1.0745872 2.9458432 -3.898849 4.7987423 6.2490153 9.89304 -5.2544227 2.3239605 1.8966447 7.241906 0.66564435 21.208279 11.602935 2.4491959 -9.565437 2.5814214 6.173692 -0.40804708 -7.039811 -5.9534407 3.0388618 13.1759 -10.010544 -4.2549424 -6.963554 10.776187 -0.002778761 11.432253 -5.307191 20.799725 -9.889183 3.2561948 -16.7648 -8.732844 -0.73637587 8.607055 7.3822374	UDP-N-acetyl-alpha-D-muramoyl-L-alaninate(3-) is a UDP-N-acetylmuramoyl-L-alaninate(3-) in which the D-muramoyl fragment has alpha-configuration at its anomeric centre; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-alpha-D-muramoyl-L-alanine.
3034010	0.7053538 5.3949227 -0.1212279 -7.527789 0.91241014 -7.9779325 -3.795662 5.782899 -6.344743 4.2046313 7.94283 -13.301908 0.65233576 0.26106104 -2.6584282 -5.456303 -0.61154485 2.8231199 -14.206008 0.840613 -8.7660475 -6.9452977 -1.6390586 -12.882856 -5.0835333 5.930107 2.5010037 13.202759 -5.6840563 -8.360134 3.3157704 -8.028603 -3.0558522 7.816411 11.104699 6.645172 -5.12627 12.281895 -3.4427328 8.403323 -3.440323 -8.551425 -0.5443846 -3.5966382 -12.8639965 -3.2724614 -1.0241297 3.0788958 1.1238385 10.436647 9.957959 3.6134417 6.9725876 6.0327444 5.5186934 -5.8344507 2.7052066 -1.6753944 -1.5286114 -3.3742948 -2.245956 -12.09437 3.187736 15.358569 2.8735213 2.547524 4.388732 2.9806285 4.9554157 -4.0521793 -1.456484 0.40435395 -8.869145 5.1636705 -2.2344007 -0.31438297 -4.5855994 9.711656 2.6170647 6.1232786 -9.440733 -1.2092491 0.49616855 9.350703 4.3008413 -3.6468358 3.6841822 1.5750132 15.438647 -7.592494 1.2216276 6.9131994 4.200611 -0.61645615 -1.7158518 1.1017452 1.5230004 1.3842142 3.613497 5.99323 5.41229 3.109594 -7.638451 -1.0313343 -5.901822 4.574411 0.26271254 0.55401886 0.98236394 10.885061 -7.427838 1.5030485 -10.756681 -2.3998504 2.4349525 -1.6263711 -1.0125751 6.285128 7.879819 10.741496 11.732103 4.716889 -7.9886627 -1.7608639 5.030945 -18.65629 14.438004 13.446577 -0.25847498 6.5135994 16.17884 -5.9038377 -9.183589 8.839342 9.658706 -2.8872464 4.229905 3.3952327 15.862041 2.9196064 -6.9426126 -1.3906684 -1.873002 7.499486 13.268234 -16.223831 -5.007575 12.242086 -9.796589 -0.5955255 2.9129503 -0.5235331 -12.377209 5.6602015 -3.9890401 0.29412508 8.447264 10.132606 15.539646 -3.8892066 -13.354688 3.3121326 -7.4506865 -9.919351 7.731498 -0.9613474 11.769542 11.502647 -7.9480534 3.631252 2.2503755 13.159347 0.07609723 2.5020683 -4.8353424 -3.8076503 14.575024 9.807165 -14.323282 -16.379086 2.3817382 1.7778789 -6.695967 2.2782776 8.087595 3.464591 -3.1636922 2.2720625 7.898483 10.0445175 3.4062128 14.996347 -1.3769311 -1.186633 -0.49296454 1.297973 2.992061 6.7311916 5.8800354 3.6869054 -7.0075665 -3.5411224 3.7505722 8.601174 1.7971886 -5.91092 2.5503032 -0.7064995 2.2941108 2.0784473 -2.562539 -3.4200768 5.0784698 -10.231692 -1.6197755 1.5553017 -6.136229 -3.3607886 6.962411 -4.212771 -3.3444548 4.09431 -7.540778 6.249301 -20.488697 1.7383536 -6.960145 1.0550689 -8.714736 8.630137 2.1089468 2.9786723 -5.9737334 -5.503393 3.3765128 0.40152296 12.950629 -1.0020088 -6.2694983 -0.75259495 -3.0592413 -2.7747047 2.717465 -3.187465 6.1459303 2.7138584 1.7924201 -2.925184 -7.3710938 5.2896233 9.149285 1.9254944 -2.3293073 4.478324 0.46241736 -2.2604487 8.37337 -8.283852 -6.242532 -2.0208912 1.8291957 -6.9470596 -2.2634318 -4.629115 5.1400323 1.564768 2.6064973 -4.2756186 10.885107 -1.3918941 -3.4822006 -7.8271427 0.6438242 3.0471761 4.7994237 8.612688 -0.94358635 -2.1297505 7.6414824 -4.770085 -11.218157 -0.802256 -4.105104 2.7296844 12.37786 2.9840314 -0.8550332 -2.2911768 9.075965 5.1818843 9.859414 1.9960957 10.540561 -3.8707728 1.4605596 -12.6387415 4.655006 -1.490699 2.2954154 7.6597667	Orlistat is a carboxylic ester resulting from the formal condensation of the carboxy group of N-formyl-L-leucine with the hydroxy group of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]oxetan-2-one. A pancreatic lipase inhibitor, it is used as an anti-obesity drug. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, a bacterial metabolite, an EC 2.3.1.85 (fatty acid synthase) inhibitor and an anti-obesity agent. It is a beta-lactone, a L-leucine derivative, a member of formamides and a carboxylic ester.
5282167	-4.7757406 11.412807 4.115177 -3.1149936 1.8120275 -32.977055 -2.1943905 2.7923682 16.013723 4.930952 6.5720124 -15.672778 -12.652181 22.578543 14.876755 -3.3287628 12.875505 -10.11824 -42.196606 19.343891 -10.8190155 -23.750784 -12.615812 -11.973802 -8.720216 2.078558 1.2322966 14.489315 -0.8477147 -7.605148 1.9146433 -1.9913553 8.839754 13.716905 22.51398 2.92143 -5.778357 14.055954 4.3289213 -3.1653032 -15.362914 4.831316 -4.336516 -6.023161 0.3553548 -0.56983876 7.267426 4.6376057 2.169824 33.944664 13.762124 -3.4435472 13.852129 5.2656026 15.578406 3.458175 -12.218612 6.580551 -7.4245176 -3.8942893 0.6459902 -12.036099 -1.8462431 7.30543 -7.209599 -2.5648842 5.1735573 7.59813 -3.9446466 -4.3836727 5.0249004 3.4978466 -10.25115 7.0478673 -2.0911815 -13.596903 -26.038395 26.25686 6.613011 9.961223 -7.7169466 -13.495917 -5.7656612 2.384757 7.3520627 -2.3187244 10.782773 0.88403636 19.051207 -9.55017 -1.952135 -8.951514 -1.839967 1.7459134 1.4406734 -6.319879 11.510946 4.814841 -5.4471617 -3.2195716 11.233335 -9.035273 -24.219666 -2.095543 17.641108 7.736106 -0.50866705 -1.0665716 5.4119105 1.5160077 -13.417861 6.991469 4.1966996 -3.151577 25.980392 -16.551039 -5.471305 2.4338856 16.077133 17.95668 17.207985 4.9860883 -21.275623 -7.508939 14.969804 -30.201412 22.514174 14.557694 -21.535692 10.776174 1.6286843 5.584691 -21.018904 17.854006 37.667213 13.001406 5.252799 -8.933691 20.68045 24.507097 -14.732957 -2.2586439 3.2206705 10.765251 37.841576 -14.298607 -11.064735 19.079315 -21.345184 3.5922337 21.28424 1.5738451 -25.98533 6.6925597 -6.2874837 12.039728 28.501802 13.3383665 21.956118 -13.502408 -23.30469 2.1816206 -10.992255 -4.7246466 17.718317 -5.800917 46.292175 12.513232 -12.669214 -5.1126447 9.281628 15.7963705 16.824093 -7.262167 -2.3010757 1.2375817 18.380764 13.632653 -7.0561543 3.176002 -9.645024 0.19690564 -21.844963 -4.1167192 5.2624254 -7.6910124 -0.51492274 -6.8814282 2.9085941 -0.08114882 13.3850355 5.5162454 3.120212 10.100018 -7.576474 8.97927 5.700001 -1.3253404 -0.7687987 -0.45376217 3.8413103 -10.363763 9.45318 18.624443 5.2887526 -2.4536486 -6.333904 -1.6481841 3.74677 12.07276 0.010982871 3.403596 -10.510566 -5.426947 -2.552915 10.579463 -3.5016193 5.695422 4.1351066 -13.214932 -1.9968321 -11.339064 -4.8642645 8.97946 -10.29418 -14.686372 -3.2829652 -0.31649426 9.244842 -1.4605054 5.136872 12.213439 7.679911 0.5700214 -8.820405 -0.14914271 12.128382 0.64320964 -17.008076 -10.409267 -3.8651137 -9.75878 -6.6129327 -1.8986826 13.740932 1.8051494 4.915887 -9.500314 -5.2139783 -0.39268404 4.7422395 10.499377 -5.1148276 7.3247085 5.319591 9.84697 2.401159 -25.389198 -6.641919 -2.1075459 -9.863764 -13.438208 -1.4076309 4.5075564 -5.91344 -5.774748 8.769326 5.8811946 11.910355 3.9984715 6.454189 -1.6627979 -0.5317627 12.797984 28.687967 17.054136 4.0609026 -3.4251566 11.152149 5.6468573 -7.064658 -12.001541 -3.6165156 5.810016 18.04103 -16.682684 -4.2115736 -5.516794 23.093159 7.3520217 4.3354692 -5.3460417 28.024818 -2.7855434 8.4551735 -20.984985 0.9094753 -8.016849 12.493265 7.862595	Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside is a quercetin O-glucoside that is quercetin attached to a beta-D-sophorotriosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a hepatoprotective agent. It is a quercetin O-glucoside, a tetrahydroxyflavone and a trisaccharide derivative.
91828207	6.0068083 8.7766905 3.066608 -10.280706 -0.6069561 -7.1176367 -7.6621666 4.9955378 -13.992986 9.754585 16.343864 -10.747208 5.8032355 -1.4185054 0.016938038 -6.4105773 3.4458098 10.5112 -15.165006 0.62018317 -3.7248821 -2.663298 1.0383861 -17.820223 -5.9936395 11.334372 2.3678546 16.450825 -8.296351 -8.5283985 0.04574879 -9.546229 -4.1877823 7.1581793 17.423395 10.773851 -3.635816 18.788996 -1.9394429 11.293645 1.1563323 -17.342379 -2.1392193 -2.2003465 -14.211832 3.465346 -2.25031 3.332826 -3.9276972 7.248061 13.152536 8.54395 11.833799 10.200677 5.287027 -11.168524 -0.3982089 -0.71749616 1.3925109 -5.779637 -0.5998576 -16.25324 -1.7840102 19.831745 8.290656 1.4360523 0.7071915 -1.620501 7.126592 -12.961939 4.433986 -4.685848 -6.3829722 5.0488715 -2.8898685 4.281072 -2.447437 11.67985 5.0900064 2.6683357 -8.128325 -0.6361881 3.4862256 15.376097 3.3579986 -0.55916905 -0.06342077 1.7830828 16.715832 -12.479313 3.891562 8.598549 12.314363 -4.602772 -2.4423008 -2.4178066 -0.19121015 0.76457447 5.537074 9.759395 7.662521 4.4896965 -8.32119 -1.353946 -14.759966 10.163449 1.3063401 1.8032768 8.329616 12.889124 -7.513001 6.49012 -16.324944 -5.998698 -0.37476197 1.9509891 -8.399293 9.533493 10.91938 15.391949 22.79019 2.5364456 0.007984266 0.45811725 11.6228895 -28.257343 12.334704 19.872808 -3.9158642 14.373601 17.432049 -14.184731 -5.9820757 4.1825 11.593485 -6.3048286 7.6899467 1.279144 19.059135 3.2024126 -7.2505236 1.3570418 4.0209384 7.66175 15.055407 -24.233826 -7.105492 16.970234 -12.456926 -0.5339268 0.7508623 -2.2131062 -13.733605 3.3827145 -6.463877 4.321005 2.9352713 14.483081 22.805527 -2.870307 -16.794065 8.055836 -4.5204706 -9.905605 15.002173 2.0797467 3.7128704 16.895926 -5.784895 11.00407 2.441757 11.66788 -2.0609515 4.467032 -1.1477532 2.110428 19.226933 4.7197614 -14.671597 -13.471809 1.7042577 4.376752 -6.397402 0.64137447 12.066276 4.954421 -5.454149 -1.359387 8.047358 13.515777 3.1423035 18.94304 -1.8580382 -1.8279341 1.3103294 7.344262 6.3749743 9.124849 9.903507 3.7280664 -5.31501 1.4810386 4.570798 1.5965879 4.8670697 -11.385551 1.5444777 -4.840084 2.7545395 -2.7716208 -7.9413147 2.216209 11.412057 -16.275951 4.895798 -6.306471 -3.4110994 -9.265064 11.10112 -6.922443 -6.4205837 13.93855 -9.839289 6.24053 -28.327843 6.959952 -10.902718 -3.078597 -9.552239 10.361692 4.7129025 2.636642 -4.849128 -8.043671 3.4016178 0.6355989 17.965338 -3.102786 -10.195611 -4.5800242 -2.962269 -4.1027255 3.7802212 -4.0100446 1.4686229 7.8281784 -0.11475247 -0.4349924 -6.8725066 18.371326 12.990778 0.43328166 -2.3370235 3.6333523 5.444884 -7.577285 13.889177 -7.9390917 -14.100175 -9.550734 6.181016 -8.267341 -4.027703 -7.0577984 5.6885376 2.2109857 6.983151 -9.630208 13.859821 -4.217062 -9.810861 -4.413235 1.4512575 4.9867034 -3.4388294 20.208683 -2.6920033 -0.56005144 12.518702 -8.694226 -10.951657 5.5490503 -6.7745094 -0.749214 12.70902 11.678228 3.081107 -5.76121 10.487229 11.826557 10.411183 4.0723696 7.9507804 -0.28117 7.005544 -4.835249 7.014461 0.78956485 3.6644537 4.7356935	(16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoate is a tetratriacontapentaenoate that is the conjugate base of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid.
246520	8.462233 7.1303477 -1.3284104 -9.501206 -3.1884365 -9.525953 -8.48195 4.0105014 -3.0412936 11.520432 9.589415 -14.224691 0.006054312 7.81473 0.069913104 -2.2698357 6.3781495 0.41193956 -13.823707 5.286826 -13.436656 -10.3970375 -9.243017 -12.315245 -11.605012 8.439625 1.4623268 23.577038 -6.677289 -10.024347 2.823934 -1.6216235 -4.2721925 10.422509 16.720306 4.2430077 -7.1764274 15.233449 -9.468002 7.131234 -6.366967 -5.607773 11.251574 -2.1022031 -10.1752405 -5.7794185 1.7986432 0.8062677 -1.5639215 11.813996 11.324597 -1.5403954 10.479894 2.5270817 6.3520875 -0.51696974 3.965986 4.208686 -1.2468748 -2.4914885 3.5391576 -17.872341 -1.7777942 21.922096 1.1232697 -0.8330604 1.9743946 2.654089 5.6758313 -5.2747736 -6.0672517 2.0145364 -10.001945 3.595534 2.1448123 -5.628542 -3.7065833 14.538499 4.844989 6.6050143 -9.138914 -1.311997 -0.15358035 13.91435 5.2344794 -8.654511 7.921974 -1.9947311 24.14137 -10.868236 5.330138 3.6170273 1.6566664 1.1401764 -1.8238595 5.483504 -1.1800913 1.4940466 0.25731152 5.7242236 4.15938 -5.393543 -12.113904 0.63589734 -3.343047 9.178715 -7.1413064 -7.480635 -3.763341 15.836411 -12.665494 6.0801225 -3.137978 -0.8015566 5.7054224 -5.865305 -1.0986955 3.554288 10.552323 15.687624 13.338495 7.151208 -8.2095375 -2.259922 9.6398735 -23.701077 16.101917 13.618092 -3.311328 12.701683 16.92543 -5.5299673 -12.696198 5.416251 11.947994 -0.17825477 8.6795225 7.6905675 19.092842 5.752417 -13.2494545 2.4482577 0.14238602 8.890836 8.991962 -19.327246 -9.521245 13.071024 -11.795912 2.287867 -1.963841 -4.2382555 -11.704459 5.6143937 0.74268085 -0.45301527 9.010539 13.582782 18.148924 -3.1449258 -15.044994 3.7359931 -11.506036 -11.892005 -5.816934 -1.1368157 11.585801 9.747311 -8.416208 3.6263251 2.161496 12.076308 -1.8092436 4.319854 -5.067929 -4.9742923 10.189468 14.283127 -15.168341 -11.583483 0.07123797 9.051441 -9.5480995 0.76459676 12.267962 4.7032895 -3.4697545 1.5590155 7.8115625 13.261707 8.590314 18.282604 2.3006747 -7.187663 2.1472442 1.3705345 7.185967 7.6068883 7.2244005 5.904304 -1.8172802 -1.1572217 10.367914 11.277428 6.0968285 -0.25882304 4.511574 0.17408676 1.8469012 6.826773 -3.7912488 -5.036678 -2.450565 -14.168812 0.7032173 2.6732068 -4.5824943 -5.563201 5.657662 -2.4422576 2.0243015 -1.2543963 -9.281873 4.057234 -15.054663 -4.9398723 -8.28833 2.1658018 -6.675481 13.97395 0.28180605 0.62819415 -0.14965352 -6.80977 5.0213866 4.1213923 14.040379 1.2704436 -2.8900266 -6.608172 -8.009748 -3.069464 1.0505223 0.01884818 -2.4156945 3.2229342 1.262672 2.6347668 -6.4546266 -0.21327737 7.5924773 0.373407 -3.2647982 4.0342317 0.64033824 4.948981 10.387415 -9.469076 -4.3950863 0.29059207 -4.436326 -1.5907514 -5.8784294 -3.5840712 0.13546082 -2.8202984 1.5160856 -8.729549 11.440307 -3.5632758 -6.2471037 -7.2216 -3.7475371 9.269009 8.773054 5.134521 -4.0848308 -5.127024 5.15342 -11.548201 -15.552206 -4.0372066 -2.9783504 0.11310801 8.981232 -4.1455264 -10.078587 -3.0480764 14.606133 8.852344 10.42075 2.6397657 17.47206 -1.9636497 -1.9354277 -18.603895 5.2957606 -3.6697304 3.9425926 9.148768	Cholesteryl palmitate is a cholesterol ester obtained by the formal condensation of cholesterol with palmitic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a hexadecanoic acid.
12308635	5.4064703 8.852935 -1.0697936 -2.4223194 -3.9349005 -12.307412 -6.8102827 -1.4572824 7.862877 10.226521 7.6538625 -8.608093 -7.1775794 16.857449 5.2628903 1.5248362 15.496 -4.8824244 -19.106665 10.96817 -7.7767577 -16.73848 -15.237644 0.059226718 -13.809778 1.7841415 -0.92461264 18.598671 1.3913547 -8.528015 3.318937 1.6596397 -0.7080782 8.570158 18.43291 -0.44787866 -2.8173668 9.489651 -5.45085 -0.7386603 -12.072951 4.246346 13.929882 -0.20423971 -0.2879388 -3.2589786 3.3588767 -1.5829656 -3.5032775 11.990282 9.382446 -7.67887 8.707365 -2.5898726 7.0735197 9.2371 -2.7914548 10.903308 -3.6559339 -0.07129176 9.301026 -10.435143 -4.5274806 14.584569 -5.5661316 -3.0354264 3.984858 6.3471656 2.1816669 -6.234912 -6.669303 1.6940409 -8.538385 2.0447133 5.916363 -7.767837 -7.5137777 18.095873 4.703139 6.379399 -7.652589 -4.6889644 -0.3146473 10.142801 3.674408 -10.224304 9.097284 -5.6054993 17.220154 -7.3242707 4.0916357 -2.3822243 -5.123961 1.8664734 -5.9400516 4.5936465 0.27365473 2.7767727 -4.3644147 -4.3905773 3.8379326 -11.950247 -14.65872 0.019477807 13.25549 7.7082133 -7.970908 -9.378834 -6.224965 10.240402 -12.925084 6.3245587 9.36317 -0.70168394 15.312313 -9.537941 -3.584276 -0.36312807 10.142205 9.676737 5.977584 4.97809 -9.599496 -3.9220035 10.917656 -19.540998 16.038631 6.8203487 -10.262572 10.683836 1.855997 4.297202 -14.499938 7.4940047 17.683764 6.249002 9.2059145 1.4415091 12.190446 12.795384 -7.779769 0.76186997 2.1305585 5.1712894 6.5893364 -5.038005 -9.479372 10.986091 -9.268062 -0.48182464 -0.038317524 -0.12544744 -10.030833 3.6945271 4.6481266 0.70216566 12.835848 6.279519 11.849865 -5.312764 -12.359359 2.7947001 -10.054218 -3.43184 -10.503079 -3.4388435 21.560154 4.366295 -9.228654 -4.9511557 2.9012494 7.300261 4.189148 -0.5090761 -4.201448 -1.9970921 2.1874423 11.404553 -2.9618516 5.01623 -9.068844 6.9321475 -13.431377 -1.6741004 5.0529213 -1.6254457 -2.0654607 -1.8716531 3.7161114 1.4013273 10.435352 7.554022 5.9524918 -3.729621 3.5168145 4.456791 8.628373 -0.78674614 2.7381454 5.6482687 4.566032 0.770387 7.318221 13.222383 8.774166 7.0506067 2.954058 -0.81322324 1.7599806 10.253445 2.4408205 -2.7162259 -9.124475 -9.237997 0.5496403 5.1337166 1.426641 -4.3828764 -2.5712879 0.12833112 5.9195995 -8.689761 -3.3276803 1.3778055 1.9465643 -13.74772 -5.933282 0.7098009 4.037846 5.9871287 -1.1545942 -1.2881048 9.104568 0.0013293922 0.7476408 5.065359 5.5806155 1.6080227 -5.8650713 -11.779101 -8.802 -4.7008367 -8.017874 3.0213661 -2.6965148 -2.0687902 0.22460274 4.017869 -5.0661597 -8.712408 4.684955 2.5820491 -3.6024585 5.742466 1.7394605 11.484213 5.177717 -9.141427 -0.08337292 2.7837377 -10.500864 0.1859504 -3.9413054 0.9793788 -5.777254 -7.514378 3.422996 -1.5484246 8.7871895 -0.29492837 -0.1917732 -1.9763654 -5.0061636 8.590129 15.212638 2.103199 -3.6399052 -3.0661805 -1.3435531 -5.795575 -12.203831 -6.8994145 0.72626555 3.300278 2.919656 -12.355316 -16.007618 -3.1156678 14.76554 5.3798413 2.5588448 -3.8231962 20.251078 1.2689884 -1.9959519 -17.135057 1.3455151 -6.096072 4.1369696 8.493054	Evomonoside is a cardenolide glycoside consisting of digitoxigenin having an alpha-L-rhamnosyl moiety attached at the O(3)-position. It derives from a digitoxigenin.
656979	-1.5015963 2.4393954 -0.8179719 -4.7939024 0.07029821 -5.49181 -0.16930248 2.7592971 -2.1863225 2.1023839 2.6575975 -4.446587 0.79879266 -3.900023 -0.76787853 -3.6796973 -0.15490572 -1.5178317 -5.4739027 2.3003523 -3.5657213 -4.3991876 -2.3624637 -5.617452 -1.3718367 1.7124164 3.6280005 2.6388874 -2.426277 -5.1218586 -0.43057922 -2.4910638 0.7853256 4.9412265 2.0876067 3.6905725 -1.5071311 4.0721874 1.5577984 5.785848 -2.2885299 0.31151962 -1.3139343 -0.9666947 -5.8393946 -0.06071844 -0.83585715 2.0300183 -2.230101 4.7143493 3.4738047 1.3607095 1.2009256 3.3822975 4.2381654 -0.75095177 2.0484345 1.0884587 -0.14079952 -2.1227233 0.89368117 -1.7764107 3.8898823 2.2819288 -3.6957386 3.1617076 3.5392451 1.5410966 0.06728767 0.94088167 1.8429983 2.886806 -5.7512274 0.6802333 -2.5028908 -0.9715464 -3.5389583 -0.52001345 1.0648854 3.4458196 -5.8280325 -3.9010224 -3.121761 4.1646304 3.6677892 -3.0633643 -0.8422406 2.3811255 3.5138419 0.24417764 -1.0746623 1.4926199 -0.22632524 4.3564963 -0.86138076 -0.21037428 1.4413489 -1.9454744 -1.8042037 0.83686084 2.7367759 1.3221661 -3.3547885 -2.2475522 -0.587085 -1.4017824 -2.0391858 -0.16380347 -0.121742204 4.548311 -3.6874583 -1.3113575 -3.9669268 0.76196426 1.9273442 -2.3357947 1.6125621 3.5314226 0.95800894 4.811375 1.8988993 0.09013437 -2.4531407 -0.9681056 1.3295475 -4.5053654 6.5172668 5.8252196 -1.151316 2.7410371 5.7030916 0.66139483 -4.614529 5.184077 3.8229797 -1.4028306 -1.6630819 -0.08020306 9.714709 1.1216905 -0.6334686 -2.2775295 0.8399789 4.427666 5.9096212 -7.262592 -2.0169568 4.4373784 -4.3614874 0.2460581 1.1659617 -0.3242212 -2.5378716 2.2293167 -0.058834985 -0.29547602 5.813384 2.5216393 5.4182363 -2.0209694 -7.01461 -0.4531059 -2.2139301 -3.8683248 2.4521053 -3.7676601 6.441149 3.8112497 -4.8540335 0.30020186 -0.8885679 3.4317055 1.9173645 1.0647249 0.18848158 -2.3623655 7.6461325 6.628991 -5.9850817 -7.4354153 3.2223759 -1.9113336 -3.7645576 2.6833785 3.1771717 2.6095157 -2.3928394 0.09954793 2.719776 2.901892 5.004386 4.5261164 1.3654358 -1.7554814 -2.1607277 1.211046 2.9974802 2.2652586 2.0292773 -0.79081815 -4.410723 -2.3347142 1.031115 4.260381 -1.6532649 -2.3123958 3.267679 2.2364826 2.2706292 3.0305533 0.19422846 0.7786524 0.7580666 -2.4017596 2.9685845 1.9347123 -4.6028447 -0.7579068 3.2624466 0.7253464 0.21326399 3.31728 -4.229197 2.9481072 -5.8574996 1.1794714 -2.045905 2.1826096 -3.8400002 3.4192114 -1.1602731 1.3355404 -5.7716737 -2.1361086 1.5190866 2.3429198 3.2074058 -0.5765741 -1.4308047 0.0456028 2.6127813 1.8830607 -0.333432 -0.9403169 0.73565423 -2.7917788 0.807115 -1.2569505 -2.5489578 1.7659274 5.6369123 1.0911409 -0.46386445 3.0273647 -2.1630776 0.5287918 4.4411273 -2.9725137 0.98617506 -1.3620152 0.92454594 -4.795266 -0.97691536 -1.0064491 0.8870751 0.6910344 2.5625014 3.1602778 4.5372767 -3.0549781 -2.347858 0.2777407 3.33369 3.4365373 3.2199106 -0.48908812 -1.4508047 -0.2789067 -0.09528586 -0.22038236 -3.9088385 0.2523472 1.0315465 0.20159833 4.308749 -0.99288374 0.57037264 0.8051654 2.543806 -1.2295419 7.293458 -2.3789532 2.9113765 -1.3692156 -0.70156777 -5.2205987 1.5886261 0.31967622 4.0403104 2.5226684	N-acetyl-L-citrulline is the L-enantiomer of N-acetylcitrulline. It is a N-acetylcitrulline and a N-acetyl-L-amino acid. It derives from a L-citrulline. It is a conjugate acid of a N-acetyl-L-citrullinate.
547085	0.77310956 2.3216312 -0.38255078 -3.9026308 -1.8354461 -1.7074798 -2.089572 3.2395043 -4.2490673 3.9309447 3.3107593 -4.314639 1.7661831 1.3990798 -0.73415035 -1.9945823 1.7017174 1.246737 -5.076009 0.53776914 -3.729393 -1.3001746 -1.8555431 -5.74037 -3.444917 1.5831358 1.1853776 6.349256 -3.0575495 -2.2156553 0.06992297 -2.3520699 -1.690536 3.397904 6.0003095 3.6853044 -1.6629213 5.6008043 -1.9600034 3.239462 0.16775706 -5.3819766 -0.2106153 -0.3855751 -4.1624937 -0.36414975 -0.4719583 0.33499962 -1.3913561 3.5288243 4.1026435 0.9656977 3.4164658 2.6240337 1.7289037 -1.8907619 -0.54789704 0.7142855 0.44869584 -1.2843591 -0.8292378 -4.54851 0.07490565 7.6852055 1.9653625 1.7546937 1.0188323 -0.27098206 3.351274 -2.8285115 1.231482 0.57521456 -2.4119015 2.456752 -1.346164 0.4769898 -2.5217388 4.24098 1.9554667 3.176816 -4.3974934 -0.03233148 0.7083249 4.368766 0.96501064 -1.3127089 0.3956166 0.2760402 6.6671557 -2.5461528 -0.12920208 3.593311 2.7730045 0.05567597 -0.33365792 -0.41860694 -0.058375187 -0.6812789 1.2291312 3.084088 2.9097621 1.6418109 -3.002885 -1.0388758 -4.4674087 2.4479623 -0.43044734 0.5312253 2.2684233 2.927788 -3.1792 0.5752961 -5.5976768 -0.68427855 -1.4306633 -0.87666523 -2.0216885 1.9437613 3.133313 5.515065 4.9049845 2.1730256 -1.6533673 -0.26383176 1.3692017 -7.357289 3.3595755 4.5358014 -1.1552794 0.67249 5.6521235 -4.448449 -2.8740687 1.4060708 2.158324 -2.625578 1.3965425 0.6465596 6.864712 -0.292646 -3.1912374 0.25946468 0.56780285 3.2740114 4.608061 -7.4011297 -2.262859 4.7152457 -4.9980674 -0.17025608 -0.41860902 -1.0125928 -4.950435 2.8765311 0.6285553 -0.018444851 0.7827363 5.3451715 6.7434163 -0.30620724 -4.108985 3.4192963 -0.9988772 -4.0334644 2.7412567 1.1250277 1.3918753 4.4366508 -1.4118012 2.3886495 0.2734244 4.5587554 -1.9065882 -0.62266827 -1.5548728 -1.1288687 6.597335 1.5812856 -5.1578536 -6.074187 1.7104459 0.82865274 -1.5275719 0.5246934 4.6688094 1.6303543 -3.2776647 -0.2224899 2.9525728 3.9232848 2.620222 6.5849953 -1.1252955 -1.4805385 -0.076497465 1.4389583 2.0249052 2.5484824 3.562647 1.5522166 -3.1838264 -0.2747297 2.535679 1.7836174 0.14662796 -3.4816446 0.6019423 -0.9079359 1.6946558 0.18934932 -1.8257612 0.87753665 1.6957141 -4.8605633 0.13525784 -2.2821848 -1.2612941 -1.7986559 4.10455 -1.8401994 -1.9741278 4.4029717 -2.3011284 2.8249793 -8.675981 2.5770562 -2.8561244 0.08993167 -3.6631985 4.130016 -0.23863181 0.2749824 -0.35430396 -2.7916555 2.4738853 -0.6401078 4.350959 -1.2655635 -1.9641237 -1.4343437 -1.7723982 -0.8058256 3.2604816 -2.382958 1.0312858 2.5224447 -0.51454675 -1.520296 -2.621152 3.984902 2.25916 0.10128029 0.6833279 1.4355128 1.4919717 -2.3915172 3.6053157 -3.576713 -2.3515399 -0.69806814 0.73810077 -1.9652259 -1.6014594 -3.4575539 0.5371263 1.390576 2.6729057 -1.7736202 3.6361527 -0.43313748 -3.3375413 -2.9717581 -0.56312674 1.1566844 0.27374366 3.4859781 0.40233243 1.749218 3.9794168 -3.308454 -6.208286 0.20143776 -3.2070506 0.67819506 4.091473 1.0078019 -1.2264795 -1.1655884 3.5824587 3.9231083 3.221673 1.7294912 3.3484259 0.0045326203 0.37485108 -2.1176867 1.782386 0.3110546 0.81176794 2.3117666	2-methylundec-10-enal is a monounsaturated fatty acid aldehyde that is undec-10-enal substituted at position 2 by a methyl group. It is a 2-methyl-branched fatty aldehyde and a monounsaturated fatty aldehyde.
52921997	4.4270267 11.758279 0.29749274 -6.4892383 -4.8202734 -7.8860354 -7.854972 1.3579185 -11.415961 7.996073 14.051785 -7.012129 5.368132 5.1722317 3.5857265 -3.566057 7.084695 5.587036 -15.908796 5.41966 -1.7773852 -3.5579417 -0.60430956 -9.284974 -8.193564 5.223875 5.203545 14.086231 -5.8513446 -6.8558025 -0.16426618 -5.55701 -5.179299 5.4883738 16.838516 9.612261 1.1910197 6.575666 -1.0293155 5.128894 2.9317687 -7.940725 -1.9928677 -0.48896602 -9.130951 4.0635624 0.16181885 1.6709101 -3.9795847 3.5296102 9.367702 7.0761795 6.9844575 6.398527 1.4159746 -4.617319 -2.577955 2.8528934 1.9296434 -6.3654017 1.126833 -10.404772 -0.6934935 12.111482 1.2295469 0.8333439 4.552882 0.847651 4.766248 -12.3658 7.328769 0.30939728 -5.969502 0.236272 -1.7181146 4.1398125 -6.2435503 9.597503 5.2414403 4.989881 -4.2882447 1.3301451 3.8373866 12.600783 2.339802 -3.2695124 -3.9629228 -1.8207645 11.64379 -8.407143 2.3357267 0.79662037 8.640551 -2.8132386 -2.3402765 1.9205078 -2.2693624 1.1317031 -1.8993299 2.900593 5.350919 -0.9353685 -6.676582 -3.5160394 -5.8532763 5.753409 -4.342417 3.1902423 4.5478525 6.092697 -5.9186935 -1.943457 -13.257662 -6.6292615 -1.7097766 1.7348634 -10.708015 9.766639 6.2600603 10.994436 13.842898 0.17203265 5.394349 2.9401562 10.53973 -19.408474 10.767961 14.841888 -8.202646 9.625066 10.335786 -6.488035 -5.022297 0.91497785 8.979605 -7.3460402 1.9957378 -0.5627695 13.040125 4.1657248 -1.5540081 0.34312826 4.268425 6.093875 9.0199375 -17.026247 -4.4672103 8.96925 -7.600019 -2.4657722 -2.4646974 -4.143746 -12.588034 4.0404596 -0.15128154 -0.49655342 -2.1098351 9.796704 14.293666 -3.8243873 -10.793362 8.722845 1.7877626 -5.4269843 9.449434 1.6266335 3.4445622 10.120743 -1.9808037 4.8836327 -2.82906 9.899347 -0.85165465 3.2031648 -2.0488253 3.8742673 13.141165 3.7033503 -6.108509 -4.8877926 1.1728425 2.085129 -8.561047 -0.40877897 7.711351 3.1914396 -5.77345 -2.9825816 4.669969 7.5353913 3.9217126 11.458635 2.6668987 -4.782577 5.4854136 7.751053 9.136442 3.0787337 7.0871525 2.2933326 2.921248 3.884518 1.6281537 -1.7648761 4.7416363 -4.3964987 1.279141 -7.851798 5.970947 -4.3946342 -0.5846966 3.748195 7.9914207 -8.950787 5.191704 -4.092391 2.8604946 -8.21089 6.2631845 -4.6526923 -3.5162966 10.103004 -5.260399 4.0734725 -15.985579 5.7754345 -9.882113 -0.07304627 -4.5320086 7.307549 6.4604397 2.6001616 1.0705768 -5.203018 5.107196 -3.2173455 7.8899317 -4.6179204 -9.849706 -10.730819 -4.803856 -1.3900597 1.813715 -4.4189487 1.0750982 6.28164 -6.0382442 0.011233274 -5.4380403 12.215599 10.415857 3.1881583 -0.5590189 3.671696 4.2847695 -7.494977 11.846426 -0.55788356 -10.078559 -5.0874 6.3378553 -5.426114 -5.0791464 -4.263078 1.0661666 4.6065874 11.864034 -3.2196665 8.923932 -3.2933009 -4.6040335 -1.7177912 -1.8024018 2.1654894 -0.47278678 14.127276 0.20894867 4.124034 7.374363 -5.5575905 -9.25022 9.376962 -3.7060118 5.0386057 8.468143 8.153719 -0.6245362 -3.575755 8.804433 8.428137 4.85097 1.2973279 5.7431817 -3.2930253 2.0878015 -0.76338214 0.49766603 2.0368066 1.786715 0.7534896	(4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 21R-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid.
102054441	-3.5515745 12.802857 6.8239937 -3.6751497 0.8649407 -31.004353 1.9691905 0.9567444 17.154543 9.192252 0.3653298 -9.045919 -15.243265 12.207135 8.40502 -5.032233 10.68209 -12.629681 -41.09535 18.241957 -11.300042 -24.467875 -18.505093 -11.912022 -16.802101 5.0570335 3.5998588 13.471265 0.6668506 -10.710344 4.0575995 -3.9959435 3.5537572 15.874623 31.346209 1.0945075 -9.463137 22.055483 1.495663 1.4468501 -18.104992 2.1129277 -3.0649443 1.5331962 -6.72338 -1.2274152 -2.640157 11.233249 -1.6900034 36.337807 13.6605015 -4.863652 18.60802 2.9617548 25.778389 -0.6453581 -6.72063 16.446592 -5.3328395 -3.7232149 5.6969633 -14.448865 0.49835014 14.221262 -6.924177 -0.098133564 6.338923 4.890481 1.144104 -13.568612 1.3909616 6.7736526 -17.533823 9.806833 -0.5362162 -10.045472 -28.886356 21.366972 -0.54585916 5.5529523 -18.34411 -11.154706 -7.5525193 7.0592647 9.641624 -3.6564062 14.318349 4.4557185 16.996159 -7.992283 -2.448806 2.7668188 1.5425172 4.7252936 -2.9610066 -9.677951 13.366811 3.7211747 2.8833058 -3.3016543 17.992273 -0.36427057 -23.19269 -0.9357712 11.331118 9.516712 -0.9105898 1.2500268 4.1787314 10.767132 -13.378687 11.644028 2.9929404 -3.591167 22.660711 -15.888029 -8.392335 8.5960865 18.63167 15.966611 18.672705 7.322332 -19.779764 -6.025995 11.404415 -37.501633 27.637335 14.328517 -21.01104 14.097812 2.6801553 1.6839821 -21.55452 27.711035 36.015083 6.5990043 9.595063 -4.9407477 28.594759 22.28358 -16.690498 0.36864465 6.00189 8.039805 38.285236 -16.501957 -14.387244 30.113466 -24.882645 4.621701 14.403836 6.955944 -17.151869 8.2726965 -1.283566 10.441275 29.757622 20.432997 36.84785 -7.7036824 -32.144314 3.4245145 -14.966978 -3.0025454 11.898206 -2.6369605 45.60744 15.69291 -18.029251 2.6957262 14.429724 20.400066 11.207653 -5.0659103 -5.7346544 0.24093316 24.830744 20.501556 -8.336446 -6.62455 -16.953539 4.3459616 -16.292707 0.394328 5.1259017 -5.328935 2.3848343 -13.086704 7.129441 0.80204964 12.141651 13.051129 2.5987287 10.634742 1.4328898 12.450092 3.7573202 3.31245 6.4954615 4.9795837 -1.1767755 -2.4485836 11.075546 23.333725 8.058617 -5.1836557 -4.8971066 0.37010533 -1.5924202 13.172938 1.1486022 -4.2873764 -11.440129 -11.182663 -8.118957 12.274142 -4.4503183 -0.6380383 10.29304 -10.712328 -4.6434083 1.6461555 -1.8123182 16.955748 -13.469897 -14.105571 -17.632627 4.593367 5.862404 9.685451 -0.159177 3.9158099 4.8484187 -0.0706304 -3.2744403 2.237217 21.69622 -1.3462515 -24.251705 -10.697514 -4.883966 -3.3053007 1.3811389 -6.0858674 14.509505 5.8402796 3.2903101 -12.935699 -4.983241 -0.9311981 6.9284024 5.3711967 -9.624128 9.855089 12.218698 12.2878275 2.7904449 -27.305065 -12.5033045 4.752706 -11.638427 -10.94558 2.8255224 -5.2083015 4.5255575 -6.6477 12.383569 6.825835 18.050562 -3.801612 -1.6044704 -0.96992683 2.2780182 2.1110995 24.283607 25.162596 -3.2127342 -10.503852 14.306403 8.023631 -2.6736388 -5.939012 1.1026235 -0.08742627 18.076935 -13.748101 -10.131734 -8.17225 22.174206 7.906229 9.052176 -8.196701 30.178938 -1.7206962 8.924049 -24.353981 -2.2274048 -6.3542657 13.514499 8.087648	Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAcO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol.
71581235	10.098673 27.013533 6.291578 -14.42595 7.8249683 -29.291204 -8.469973 19.541685 -5.5535026 20.38258 27.066319 -22.966116 3.60951 7.3135624 5.965881 -12.564522 9.790547 9.072532 -45.45905 13.961189 -21.751482 -18.920519 -17.280745 -31.429028 -20.82513 17.096403 5.387417 30.993103 -14.408554 -19.838057 1.1523173 -6.7976317 0.4911985 21.379026 33.07419 16.66998 -0.32017273 35.24013 -1.7430826 11.557762 -11.209881 -14.153173 -7.223135 -9.817963 -31.363232 1.9184077 4.7668037 3.7814693 -4.889736 16.776539 30.160757 6.9066434 21.56284 19.01033 22.544905 -15.70468 1.8631173 -0.9722606 -6.26638 -18.19429 3.1934206 -26.548134 10.0611515 34.19731 3.0075183 -0.06880017 5.1083765 0.46134025 10.863389 -6.146007 3.300662 2.786396 -25.36637 15.197845 -2.1653295 6.6290894 -18.994034 19.779587 9.765855 8.222849 -15.769771 -8.971425 2.4953513 22.25361 4.5618615 -2.7632296 13.428027 7.39382 31.71318 -21.60195 -0.46734184 5.8077183 18.809357 -0.50486887 -7.0341754 -3.4630005 14.134911 -2.0341542 11.808527 12.892285 16.748 13.956942 -18.736366 -2.2479222 -13.387325 6.8660655 3.3405 2.617417 14.777261 33.13781 -23.78458 2.85031 -25.227388 -7.6147156 13.158294 -1.7626445 -10.308943 10.290848 22.294615 27.098093 35.981083 2.4499502 -26.289803 0.3554146 21.019192 -45.72431 38.280315 31.392084 -6.798566 32.78402 28.176525 -11.495299 -22.098509 22.949526 36.614365 -5.729474 14.614374 2.4184978 42.477978 18.363062 -8.689157 -3.8315043 8.16382 22.385752 40.103985 -43.489864 -13.969396 40.935734 -35.608105 3.6854084 17.73459 -1.7543077 -34.21888 7.992496 -14.38646 10.359927 22.394958 33.81688 44.001274 -14.220505 -27.503052 7.261952 -27.038033 -17.965345 21.562944 -7.460539 33.407795 26.502285 -19.831297 7.41129 9.503705 21.922037 10.107521 -3.270259 -0.13893399 -4.632775 41.408695 12.959714 -17.018677 -16.219938 2.1330822 0.92466736 -11.871942 -1.4516648 26.222548 7.138676 -5.5995755 -6.125157 10.139837 10.0965805 17.330303 27.645914 1.167478 -6.71515 -2.9643035 13.648859 6.960475 4.897461 6.433037 1.7685134 -12.679329 -9.363741 16.258533 16.433977 7.398727 -7.5562706 3.2328515 -7.7096424 13.287086 10.093366 -2.3588269 6.4669175 10.662435 -11.251933 4.340409 7.340294 -9.391792 1.952009 23.012018 -8.146286 -9.561209 3.1789546 -16.059963 13.401832 -41.24853 -3.905257 -15.944934 -0.8279919 -6.522844 8.273857 3.2043881 14.404281 -11.606112 -11.823944 0.9887867 2.5482998 33.156967 -5.392528 -12.252947 -8.38032 2.486938 -4.126308 2.5172114 -8.440204 13.01803 5.482665 1.8487539 -10.871155 -9.529087 15.092879 24.4157 7.4314537 3.4480293 3.9700766 2.1476142 1.5524275 15.497415 -28.272854 -18.192057 -10.558841 0.9238693 -16.376564 -8.073226 -8.737735 12.133203 -3.049832 14.329628 -6.524679 20.499765 -10.093249 -8.926339 1.1571642 12.51692 0.75567317 18.400297 24.476358 -7.584952 -14.555044 12.288792 -5.587419 -7.543756 -2.4185975 -13.629249 -0.12155667 23.238466 0.20162627 2.339294 -10.636571 18.430742 5.625957 21.931847 -1.2376754 21.521421 -5.165602 9.118085 -21.526628 5.2023683 8.569931 9.553002 11.65249	(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA(4-).
71728416	3.2705665 54.829933 2.4374783 -96.891464 -0.75287914 -103.03815 -25.602888 43.64493 -48.628128 14.018483 46.66343 -79.08147 2.906308 -21.373512 -13.583633 -47.31509 13.1343565 -2.7643878 -70.837 52.201355 -83.6695 -46.212616 -47.563183 -84.58203 -35.86928 22.942034 57.640846 63.754475 -47.38219 -74.506615 0.5958202 -35.87602 4.5874906 72.40622 34.738514 43.614433 3.084636 49.950573 0.9111218 92.89952 -35.9864 -5.8112535 -0.9177052 -3.6679757 -105.09297 -11.580936 15.379361 19.518637 -27.41052 64.60169 65.712234 29.860388 10.139112 48.200966 46.87423 -12.93678 44.886723 9.167246 -21.625393 -24.677374 -2.0705814 -40.05387 66.11178 44.55457 -62.839577 45.113274 39.82581 27.885595 6.370978 13.516689 5.1459036 68.56543 -77.75429 3.1809204 -41.471992 -9.550469 -56.696346 2.3978553 27.254675 82.12012 -84.83541 -57.22031 -33.39704 73.19557 53.89959 -50.01732 9.91499 41.423813 77.28616 -7.916751 -11.625148 1.733807 -19.392347 56.594936 -14.395166 21.375034 -1.2375569 -13.843015 -59.374195 24.307734 17.681189 8.170124 -63.75358 -49.655888 12.839268 -31.164524 -37.411312 -19.464848 -14.077474 81.84904 -63.90566 -52.461357 -61.261494 24.204046 34.950058 -44.27011 29.40823 56.915913 29.991877 74.69549 34.07603 -7.097896 -54.444515 -4.429994 61.750347 -91.86989 114.295074 108.70396 -1.8150618 41.230556 117.60792 9.237708 -88.68595 85.71073 77.62953 -18.710493 -23.470617 -20.461113 125.54939 16.55456 -17.738176 -38.40046 30.414658 78.4507 99.3977 -112.0403 -23.986637 63.017155 -82.3301 5.141884 36.197277 -10.245141 -60.922718 25.6721 -16.470444 -13.328002 73.48375 41.02169 80.770256 -50.91915 -110.86318 0.7689206 -57.880825 -76.91081 21.64396 -87.0704 131.0701 44.260128 -57.153862 -3.9464715 -42.57069 42.782433 39.638042 10.630692 1.978898 -46.41658 106.82485 103.96716 -119.62462 -121.12137 86.08385 -17.14249 -50.913284 45.21853 72.022354 28.586666 -37.543736 22.432785 28.44974 70.68239 102.04678 62.893032 26.178541 -56.878006 -48.269066 8.934157 41.477802 31.843735 18.583853 -14.471687 -35.911545 -62.215683 26.155111 61.321396 -11.200867 -17.402384 61.20265 42.44371 54.211853 64.526794 19.527267 14.287528 10.116765 -18.999973 45.18767 38.1179 -81.374084 -13.458445 27.83037 4.4485087 23.85396 18.218262 -61.169506 14.879697 -100.365364 8.114463 -14.590842 21.61614 -69.94471 48.420258 -4.2377067 18.974592 -79.277664 -36.311924 32.319214 37.662712 49.398804 2.2948453 -7.3751593 12.355196 42.25162 -2.8282616 -26.836302 -13.975932 17.037203 -50.525436 2.5166006 -1.5303985 -60.627922 33.548485 96.25021 46.999004 1.8218342 35.565094 -47.89886 12.061575 90.97543 -47.61905 24.507019 -31.416946 12.350563 -67.05785 -31.936127 6.7702374 -1.6890599 6.4425626 25.421692 41.48712 74.12178 -30.62723 -22.022812 1.771137 35.412857 68.37848 97.19613 -34.51778 -13.831949 7.1883655 -44.89787 -22.005964 -74.08448 -4.931354 -18.24545 33.74776 70.64649 -13.894941 9.839124 5.19959 48.27202 -29.250118 108.72533 -13.062405 73.26201 -40.056084 -19.709475 -80.34192 17.579922 -1.9480783 50.85801 43.191185	Gastrin-34 is one of the primary forms of gastrin that is a 34-membered peptide consisting of Gln, Leu, Gly, Pro, Gln, Gly, Pro, Pro, His, Leu, Val, Ala, Asp, Pro, Ser, Lys, Lys, Gln, Gly, Pro, Trp, Leu, Glu, Glu, Glu, Glu, Glu, Ala, Tyr, Gly, Trp, Met, Asp and Phe residues joined in sequence.
6438372	-0.8443441 2.4805102 -1.9827193 -6.6603866 -3.052264 -3.9127495 -1.8927102 3.5853832 -3.613575 5.831331 5.290985 -5.9286537 4.892352 1.3439505 2.054413 -5.4333405 1.5568027 -0.6937138 -10.87154 -2.2155511 -0.75465286 -5.096216 -4.8653555 -8.806637 -2.7420518 0.51044834 2.4828267 11.24733 -4.4298916 -6.4910016 -1.8668774 -1.0107214 2.376684 3.6022136 7.198137 4.6210275 -2.2642195 5.036551 2.0903165 2.0082965 3.7306786 -2.2407496 0.19248338 -3.6084695 -7.742386 2.1210423 0.05590587 1.5917538 -2.0422947 4.947708 6.367386 -2.2368548 5.1565456 7.262909 4.953127 -1.9280901 -1.272161 -1.9795523 -0.2866571 -5.5957446 1.6871008 -6.378363 2.4204576 10.440312 -5.830203 4.4637156 2.6637986 -1.3168209 3.3280602 1.2865758 4.570942 4.2392817 -8.983033 0.70329165 -3.723751 0.5312176 -5.2879157 1.5612887 1.6296319 -2.0023644 -6.7313666 0.20374906 -1.963379 4.540806 2.8374438 -1.4501106 -0.116838545 -0.619599 4.187215 -0.91749346 -1.9266325 2.9001794 6.026062 3.0307906 -0.80094075 -0.8069001 3.7459972 -1.1593795 1.0756365 -0.9960588 3.4741178 0.7272165 -4.941212 -3.0816565 -3.8280833 2.2855518 -0.61672914 0.020011052 2.6178372 3.1848762 -2.1803057 0.19053993 -9.509702 -1.6240759 -3.6725938 -3.6139994 -1.8612974 3.4900029 4.972282 9.579343 4.6917534 1.6748955 4.768804 1.9994464 1.5280058 -10.346964 8.707641 7.041415 -2.1841435 4.8179507 6.2724037 -0.4244341 -7.041582 5.903152 7.4121428 -1.7978184 -2.5314362 3.3788574 15.423342 6.4061966 -4.7591243 0.6579954 -0.38779864 6.9282527 7.5250096 -17.139975 -3.106714 4.0902295 -10.376126 2.2594485 -3.4498897 -0.7426135 -11.417854 5.503745 3.2301953 -0.78127694 4.7171297 9.173038 11.166515 -5.4890103 -11.639463 2.9505043 -1.3536704 -7.9004555 1.6221778 -2.9001415 4.427818 8.792696 -5.2141886 1.6938738 1.3310393 7.214179 0.08982545 2.6988761 -4.1889 -2.8277311 12.236281 7.301198 -5.6246023 -6.628404 1.5633826 -1.0523193 -7.2892847 -0.8474571 7.4070024 4.331636 -5.467807 -0.9349214 2.1348543 2.103959 3.0146303 9.884146 3.6801584 -4.7604966 -0.30661577 1.8199869 4.7267857 1.1734927 3.4092202 1.8132683 -2.8593972 -0.5807785 3.2233918 4.360274 -1.3860092 -2.4141393 3.3596249 -3.7329614 3.393024 0.09963495 -4.2187033 3.3215444 0.81775004 -6.01255 4.725241 0.023764387 -0.05441749 -0.7217359 6.677227 -0.771124 -0.8094156 7.8797607 -5.8636265 4.6255975 -12.27707 4.8024254 -4.0288124 1.8444052 -2.758006 3.8010745 1.3805324 4.0200686 -4.6211753 -5.8955817 2.7973888 1.9102135 3.225371 -4.0694933 -3.7855325 -6.41185 0.134868 2.8698995 0.70270675 -3.1601777 -2.093752 0.9591465 0.27374375 -1.5838838 -4.7335443 5.7545104 4.1726103 0.6307367 -0.30347142 1.7665452 0.3837926 -1.940581 6.188847 -6.595534 -1.7090815 -1.6708922 -1.2295959 -9.111888 -4.324905 -0.64053166 1.0136207 5.238126 6.399969 3.6735642 6.095499 -2.1930268 -4.5628753 -2.1547701 4.6841846 5.677926 2.568097 3.9973907 -0.58610165 1.3372405 2.4047265 -1.8707874 -9.698928 5.9705586 -4.1729307 -0.65203226 6.162066 -1.236244 -0.32890046 0.14917387 8.955772 5.280008 10.111762 2.0407994 4.7148433 0.54334044 -0.7046443 -6.2714233 2.022751 3.188749 3.7009351 1.7242107	S-[(2E,6E)-farnesyl]-L-cysteine is an S-farnesyl-L-cysteine where the C=C double bonds at the 2- and 6-positions both have (E)-configuration. It is a tautomer of a S-[(2E,6E)-farnesyl]-L-cysteine zwitterion.
448838	-3.8655229 5.444299 -0.75662214 1.0497794 0.65425706 -21.420027 -0.27446887 1.7457153 9.704513 5.44494 2.1938372 -6.277592 -8.066376 7.3441405 8.8465185 -5.038291 2.9354827 -7.2184367 -20.772593 12.627553 -10.261265 -14.002829 -7.6526055 -6.0029564 -5.8098025 0.34365097 2.302004 6.0806804 -3.5183115 -4.3009396 -0.49404168 -1.4989046 1.8808186 11.228095 11.241966 4.210774 -4.1832867 9.840445 0.26107484 -0.25016028 -8.114834 4.18965 2.3014688 3.174976 -3.7826843 -1.5437319 3.0966053 1.0484158 -3.851644 18.490488 7.31277 1.3052139 11.927417 4.5898075 9.520679 4.532816 -7.833707 8.058569 -3.996223 -3.394979 6.984746 -7.4467382 -0.56121624 4.6458445 -9.406223 1.1005338 4.859464 6.211793 0.6732408 -3.9137454 3.8695388 0.71492493 -6.3533816 1.7186575 -1.6271613 -9.042982 -15.341497 12.26344 5.4909873 7.8152876 -3.9691374 -7.3500843 -2.8809326 4.477202 4.2975655 -4.245001 0.96619225 3.5889637 9.316895 -2.0334437 0.2752746 -1.1523811 -3.9452248 4.7382736 -1.0808266 -3.4053748 11.232996 -1.448992 -2.8038688 -0.62847644 1.7404692 -0.78894496 -14.423923 1.3767718 9.096203 1.965717 -4.2011433 -1.0333432 1.9306972 1.7822914 -12.620493 5.504243 3.9852214 -3.3274376 10.7846155 -6.5488744 -1.4482065 5.8156404 7.042022 12.531839 10.771608 2.255988 -11.301732 -9.562529 9.134121 -13.013807 15.984164 4.490064 -9.728273 7.271784 3.0527349 3.7689447 -8.826431 14.293483 16.793661 3.2480922 7.1667933 -5.749006 12.556815 12.297499 -8.6002865 -1.5902779 2.4005847 2.67197 21.475063 -6.458565 -8.365374 12.44463 -8.536233 0.25299016 9.765007 -2.4259517 -4.009532 0.11691518 0.7705596 4.707047 16.56241 4.687772 14.046394 -2.5989995 -13.425525 0.8053548 -8.8953495 3.467252 5.2474055 -3.998137 22.24626 4.296149 -13.093509 -3.338761 9.401563 8.7385 9.670736 -0.8213508 -2.5886025 2.562744 13.238343 13.933523 -2.377708 -1.6275187 -6.5300364 6.3464766 -10.101461 0.39341778 2.3646452 0.13560735 0.7733382 -4.320322 5.7590957 0.59772754 7.2958207 6.1208344 5.5788374 8.209462 -0.61447245 1.8357669 7.112287 0.8095107 0.81414807 0.41813415 -2.6633797 -8.318073 8.333133 14.133239 4.091141 2.007415 -0.08327341 1.0430638 3.2493758 10.428516 -1.3378488 -0.5449585 -6.2299557 -2.6395783 -0.69470674 5.7883167 -2.5130537 -3.0040674 1.6380391 -7.733471 -5.4003544 -2.097414 -5.7144346 9.561467 -3.5047193 -11.49604 -6.544023 7.0868144 4.53928 4.5556016 1.3915426 7.9543276 2.7391775 2.6033707 -1.7790958 0.396514 9.605761 0.11146693 -13.480624 -6.053294 -3.4315462 -3.5121765 -3.1565456 0.45997527 4.097185 0.8216427 6.0223455 -7.1359453 -5.127513 -4.3119626 3.1151009 5.566355 -4.090898 5.3960047 1.0456269 4.7303286 2.7631133 -13.185773 -2.90808 3.484611 -4.8395905 -5.8917336 3.4484978 0.09889597 -1.8041959 -7.514163 5.102239 5.469808 6.1550097 1.7035812 2.266715 -0.71049345 -0.23839027 7.1214347 14.194688 7.898432 -0.016924962 -5.3010173 8.381554 2.7746758 -4.691603 -1.8925303 2.2724705 5.289903 14.160208 -11.75518 -1.3535023 -2.8618746 12.768411 4.4175887 8.608743 -9.330281 16.881113 -2.356323 0.7130766 -13.48451 -0.92059517 -5.0077868 10.270623 5.0450096	HP_dp02_0008 is an unsaturated heparin disaccharide that is 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by a 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranosiduronic acid moiety. Sequence: DUA2S-GlcNS. It is an oligosaccharide sulfate, an unsaturated heparin disaccharide and a member of sulfamic acids. It is a conjugate acid of a HP_dp02_0008(3-).
11444732	-3.270708 6.8136725 -5.6428823 -5.3936195 -1.586108 -14.869731 -12.511589 6.8059936 0.29973274 5.314056 17.891392 -18.200108 3.4264398 24.628994 15.926592 -2.6587956 13.372351 1.8025119 -25.160057 8.125886 -8.34131 -15.148698 -0.2545904 -8.975057 2.8152196 -1.371552 -0.88820744 18.596304 -6.703279 -7.6301513 -3.319433 -4.865543 8.834692 9.201867 3.0562985 8.939044 2.4651594 4.762165 3.3902028 -3.1653364 -1.6441172 1.111697 1.4598798 -15.989866 4.9972787 -3.4027216 15.126319 -7.6734533 3.5275865 11.958119 12.077272 -0.53677267 5.9288945 9.252712 -5.109479 4.721633 -14.573333 -7.245754 -3.0111935 -3.1546755 -3.075587 -5.0082383 -6.3502464 2.466262 -1.7626574 -1.8008432 4.578708 7.911514 -2.279439 6.281251 7.4745045 -4.807145 -3.2366898 1.2211545 -4.884093 -10.565181 -12.643324 22.73568 17.404297 17.131443 4.3802075 -8.388036 1.590337 2.6555574 0.89244664 -2.817611 -1.793042 -5.288856 19.793863 -8.223027 -1.6886694 -11.843135 -0.49277756 -2.0712712 1.7507477 3.8184705 3.7008572 2.1466146 -12.634229 0.281494 -1.817859 -15.914239 -16.342152 -2.7781038 10.581904 3.7985723 1.2745792 -9.529046 5.0143175 -4.1568203 -11.403505 -2.407131 -4.681275 -2.5508947 15.287021 -5.9047613 0.18988717 -4.936489 6.489297 16.401907 10.146694 -1.8134168 -11.079698 -6.215536 16.464762 -14.511581 9.9895315 10.780149 -9.378884 5.7678456 5.211098 2.2261262 -14.59422 -3.1477385 21.957752 12.186904 -4.188083 -8.655379 6.655473 18.05091 -6.2174954 -3.1210468 -3.1441603 9.813733 17.419796 -12.371306 -5.262929 0.17332259 -12.431869 -3.1355772 14.593778 -6.58924 -28.36581 6.1328645 -6.0824485 3.0578828 10.408062 2.8252342 -2.554256 -13.950521 -1.6512374 4.1199427 -1.3196054 -8.643157 17.289047 -5.1654253 19.953949 8.519197 -7.423881 -11.321876 -2.075628 7.099327 11.971688 -4.3052235 1.7877803 -2.422362 7.7151217 -0.4299114 -6.9014997 9.371875 8.094094 -5.401135 -21.208143 -9.315567 5.2325435 -3.6461954 -15.596136 9.265013 -0.72520137 3.1331844 13.00663 0.23816809 1.7851878 1.1647367 -10.845247 -1.1153243 12.477754 -4.9892797 -3.8353314 -4.40506 2.6884902 -17.092371 3.0891278 6.764777 -4.2603636 0.9623533 0.8901437 -8.864257 11.9885645 2.6032515 -4.570815 15.471658 2.8263006 -3.1278987 8.300163 -0.4349565 -3.320619 7.6442885 -4.142831 -6.3854384 4.9465876 -16.853336 -10.326142 -4.8553843 -10.370174 -4.3427744 14.834311 -5.7729917 5.8647375 -11.810202 10.322353 19.481812 9.60233 -6.207137 -7.6147223 -1.6811379 -3.4219992 1.7016777 -0.73847157 -9.035483 0.036046654 -12.416222 -12.739035 1.3197706 2.7225864 -3.8513463 6.2843013 0.44980654 -7.166349 1.1927713 6.2499795 11.893337 4.4178224 1.7381024 -7.89047 -1.6584485 7.0248284 -8.095779 2.859995 -13.830269 1.7368509 -11.779135 -11.514772 10.636258 -15.546376 1.2318952 1.2770705 0.7991351 2.5539086 9.626384 9.130996 -7.198988 -2.2555451 23.417646 15.875713 -3.901954 9.511357 15.512826 4.713366 -4.5471225 -20.502192 -11.718107 -8.084484 13.879912 11.927659 -9.291706 2.7419343 1.6723135 13.847782 5.3510327 0.1726342 3.9213376 13.023408 -1.0867673 4.1664634 -7.573196 8.877515 -5.114161 4.175523 7.491598	Phelligridin G is an organic heterotricyclic compound isolated from the fruiting bodies of the fungus Phellinus igniarius. It has a role as a fungal metabolite. It is an organic heterotricyclic compound, a polyphenol, an oxaspiro compound and a delta-lactone.
90659021	0.32794768 2.6771064 0.31185156 -1.3986145 0.007873703 -3.1591563 0.999617 2.5112524 0.53785026 2.3732765 3.0294433 -1.4875864 -0.39657068 -0.56177247 0.0080830455 -1.7692734 0.4700225 -0.83855784 -3.6033812 2.352682 -2.9617486 -3.8274884 -3.4397094 -1.9345381 -2.0086577 0.8113142 1.3992275 1.6221302 -1.1688147 -2.3236508 -0.6810679 -0.9173654 1.0014986 1.9842576 2.0658903 2.2585592 0.728106 2.2718782 0.27034974 1.5293043 -1.7454702 0.97630924 -1.0799351 -1.1225625 -2.4818697 1.4015981 1.3561531 -0.04008164 -1.1564783 0.5244497 3.4164653 -0.8296254 1.9787469 1.7949407 3.3853033 -0.8214062 0.80878675 0.08454203 -1.6099069 -1.518851 1.1792922 -0.8394902 2.2802708 1.5165656 -1.115179 1.4767588 1.3859494 0.19450554 0.9148556 0.13383532 0.7874636 1.4002906 -4.5671453 0.7981155 -0.61913455 -0.36984172 -3.1487823 -0.15368967 0.84014475 0.6180592 -2.05341 -2.5188496 -1.572416 0.121135704 0.7332308 -1.4440393 1.8133017 1.4422319 2.0682282 0.1358703 -1.0564029 0.6253795 0.68791413 1.4310342 -1.6245844 0.46881622 3.5768435 -1.0549152 1.051129 -0.14177959 2.831638 1.2568314 -2.351817 -1.0096614 -1.3204125 -1.3279486 -0.9988116 -0.52815837 1.5613242 3.2185943 -3.283223 -1.1494573 -1.461114 0.40645456 2.5910895 -0.4281406 0.02159562 -0.12531379 0.7559114 1.6926715 2.3008583 -0.014294952 -3.8238575 -0.12356496 0.74977064 -2.7083468 3.977766 3.074254 -0.5180163 3.099466 1.9119995 1.4994116 -3.5592396 3.0492828 3.2951322 -0.27044934 2.0021324 -0.20408678 5.8057256 2.0193348 0.09902206 -0.51128256 -0.43364322 2.7175415 3.6001656 -4.6152835 -0.23984708 4.1072035 -2.6139948 0.59116066 1.6924334 0.65128046 -3.778067 0.17692198 0.3520902 0.8733992 3.6825938 2.7166076 3.3657722 -1.1835319 -2.941496 0.7216766 -3.1948895 -1.4625702 1.3687563 -2.415103 3.4340403 1.686766 -3.7698073 0.15858567 1.3672359 2.6236472 1.9099903 -0.06054513 -0.53849447 -1.4563636 4.972476 3.3663101 0.43062067 -1.68824 -0.101105765 -0.23504862 -1.9436009 0.45454937 1.0553765 0.39533272 -0.11137785 -0.04937906 0.9002358 -0.0073902607 2.0725334 3.3696046 1.3393749 -0.7278014 -1.4847851 1.0255821 2.0136456 0.141292 -1.0091121 -0.48379984 -3.2130392 -1.5888401 2.3265202 3.2516415 0.16498223 0.5226934 0.80828226 1.1823606 2.1769364 2.7478602 -0.014291212 0.279479 -0.26999107 -0.3465634 -0.058453266 0.5064289 -1.3530977 0.8152159 2.7256439 0.82739294 -0.8829405 1.1185353 -1.8901253 2.1870694 -1.5155252 -1.0481907 -0.32189405 1.3080759 -1.5496026 0.10425219 -0.7973318 1.5596265 -2.2079525 -0.40326285 0.32352763 0.15873305 1.5720428 -1.6203358 -0.90953565 -0.58769673 1.8755757 0.95284164 -0.08340353 -1.594603 2.1530328 -0.7678672 -0.18685897 -0.0023605525 0.006900817 0.3258289 2.1473777 0.5477399 0.87123424 0.8074318 -0.64312077 0.39141586 0.95717937 -2.3175216 0.31606457 0.13124816 0.29138428 -1.8105041 -0.18888736 -0.59265107 1.0205178 -0.26085675 1.110083 0.8957988 2.1556108 -1.7000955 -0.28720206 1.3719963 2.701625 -0.20821527 2.6925383 0.8062514 -0.0668989 -2.1473022 0.17622289 1.1795253 -0.16023767 -0.8339332 -1.1636685 -0.28492123 2.3134522 -2.3139768 0.784439 -0.35394385 1.1229888 -0.36137128 3.7328272 -1.5773996 1.6728098 -1.4744343 -0.097553685 -2.9721727 -1.1631964 1.8302219 2.747413 1.5399671	(acetamidomethyl)phosphonate(1-) is an organophosphonate oxoanion that is the conjugate base of (acetamidomethyl)phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a phosphonate(1-). It is a conjugate base of an (acetamidomethyl)phosphonic acid.
42626440	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Vanadium-51 is the stable isotope of vanadium with relative atomic mass 50.943964, 99.8 atom percent natural abundance and nuclear spin 7/2.
71296227	5.9598646 18.750813 5.7088776 -11.654478 0.9677547 -20.93745 -6.787141 6.992267 -6.33067 11.140969 17.038887 -15.096776 1.1851382 2.4892817 1.4084545 -6.363123 7.490893 8.647238 -31.292042 7.2608485 -9.275609 -11.067468 -2.6552022 -21.691946 -12.882205 12.602458 2.710466 21.349148 -9.466385 -13.225369 1.5449023 -9.537019 -3.779467 13.738307 28.091417 11.384292 -5.802767 26.01835 -0.81678015 11.175512 -7.2902346 -14.824953 -5.504732 -7.0946856 -20.930079 2.9476187 -2.2804735 8.564659 -4.527698 19.178743 20.314913 8.027818 16.694088 10.500749 16.116552 -12.802745 -1.70827 3.211165 -3.2117763 -8.567469 1.1127892 -23.322308 2.2790449 27.35635 4.647495 2.6564872 3.186246 -0.09649217 9.428895 -13.082118 3.7223823 0.044952102 -15.204884 10.849079 -2.6956506 1.915929 -13.345901 19.894806 5.691849 5.919105 -13.500618 -5.49682 0.07444581 17.204456 4.9890976 -1.0768479 9.020456 5.6252184 25.645502 -16.5326 4.4245305 6.8782516 13.4576645 -2.5045996 -2.7357852 -3.2756286 9.420049 0.5270018 10.11101 8.550048 14.806046 6.906964 -16.621737 -2.5636857 -12.463018 10.026379 2.311198 2.1680894 8.567298 18.407114 -12.893826 7.6763525 -16.161692 -5.8975515 7.1653304 -1.4052074 -11.248824 12.5157995 17.619629 19.036734 28.628057 4.243704 -11.30556 -2.0778136 14.554044 -39.93191 23.925854 27.915369 -8.389565 22.216553 20.332285 -10.454485 -13.764203 14.082982 27.12146 -4.308685 11.240839 1.6172819 30.466133 11.572872 -12.288803 1.0768266 3.4071662 9.074449 29.81369 -31.522678 -11.411066 27.858555 -22.029589 2.3201954 9.305383 1.2277627 -21.847256 5.6850514 -7.896675 8.970297 16.970882 23.806305 37.287743 -7.910794 -28.458134 8.420689 -12.887905 -11.777886 17.94717 -0.39522088 23.368126 21.15431 -14.73552 12.03539 11.230619 21.578773 1.5587604 3.69095 -3.7161334 1.7218773 30.205778 12.508659 -18.659342 -16.14408 -3.55088 4.154359 -13.349856 1.6235948 14.574445 4.5244985 -1.4658421 -4.2425957 9.875454 12.827591 6.996669 26.989883 1.3772862 -0.61483717 2.0752094 9.21855 8.880665 11.757495 8.303557 4.5624175 -8.598987 -0.37689748 9.432817 9.771605 8.762066 -9.648241 0.8654227 -2.5149674 4.255526 5.62278 -6.9427977 0.7576493 7.746339 -17.39975 0.24150097 -0.050310567 -7.0054426 -6.306471 20.280025 -9.877903 -9.132752 12.16551 -11.646506 13.221197 -33.9291 1.0594537 -16.813944 0.22840738 -7.8868413 11.638803 7.810121 6.3911147 -6.5237517 -9.274182 1.9654598 1.8311532 28.427097 -3.3015628 -17.126839 -6.9147635 -5.014225 -4.067646 4.2910886 -5.5152044 8.452079 7.445203 -0.21261644 -5.2132406 -7.038445 17.088614 15.023581 0.99517334 -5.2497125 5.1862516 9.924486 -2.1383362 13.426035 -18.616983 -16.675865 -5.354869 2.7726429 -11.850345 -1.9510525 -8.506388 11.5773945 -0.32546833 9.209691 -8.475845 18.34765 -7.1793833 -9.626803 -3.889204 2.7796009 2.638362 7.9763103 31.704313 -6.8363214 -10.212071 17.905125 -4.9761777 -7.831292 0.92575467 -7.94894 -1.5032997 19.721703 7.18326 2.0705967 -11.60565 15.874957 12.390605 13.826154 -0.0130025195 19.737843 -2.8546007 10.078924 -15.195549 5.7784543 -1.245687 9.038146 9.054003	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosatetraenoyl (arachidonyl). It has a role as a mouse metabolite. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(16:0/20:4). It is a conjugate acid of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-).
71297915	-8.185912 27.525066 16.069443 -1.0114226 3.6059308 -73.25708 7.939203 -1.5059359 45.085884 14.828702 -2.7935262 -18.818024 -35.290825 25.624838 19.268286 -10.774056 19.085327 -30.694805 -88.13131 41.713066 -20.538403 -53.504467 -40.509285 -18.556356 -34.708984 9.11527 8.6168585 21.72951 5.99864 -21.220442 7.859046 -5.699513 11.759675 31.926563 62.926872 -0.7564874 -18.069004 37.325645 8.695861 -0.24031445 -41.729267 13.944547 -7.471223 4.81215 -10.865047 1.0002987 -3.4106164 25.253872 -3.7564952 76.53839 25.842777 -11.22539 36.031372 4.4143476 55.853333 1.0744085 -14.364696 34.31213 -13.835094 -7.5885544 15.245117 -27.291601 2.2079747 20.409697 -21.41117 -1.5674515 14.795884 14.843641 -3.449995 -28.933834 2.7765784 17.231195 -34.348095 17.450558 1.6660515 -23.244719 -60.805653 42.431534 -5.2834167 8.516052 -32.03236 -26.569311 -18.667788 9.68179 19.241915 -6.8844237 34.03324 10.4376955 28.132015 -13.761014 -3.8370924 -2.149493 -1.2816873 10.881363 -5.478826 -19.493893 31.71715 11.235613 0.41849566 -13.234168 34.424347 -2.1390815 -50.05462 -1.6467752 33.54075 16.221031 -2.0177846 5.741289 7.0987487 16.785183 -25.627083 23.319834 16.043543 -8.3255415 53.69748 -34.383507 -17.00133 17.646183 38.498604 28.789589 35.517605 12.085643 -43.692413 -13.386691 22.56375 -72.52728 57.597538 28.707226 -45.3137 29.324505 -0.7271347 14.286942 -42.585644 58.29716 78.50976 17.670345 20.575493 -12.073182 53.95806 49.492546 -30.700788 0.51377785 14.536106 14.99093 81.36789 -26.505184 -28.906467 58.712715 -45.969074 9.121753 34.476753 15.23938 -34.36041 13.393519 -1.288115 23.821787 66.444954 36.968426 71.29424 -15.553598 -66.21423 3.9167883 -31.05196 -1.9905957 22.120054 -9.420882 103.38506 26.98494 -37.696594 -0.24451566 29.190449 40.00878 30.210865 -10.561842 -11.281556 3.7002203 46.59189 44.046318 -10.702269 -5.638476 -39.746334 9.03765 -36.14586 0.2070787 5.0200195 -13.7469635 12.986379 -31.270159 11.668079 -4.8596296 23.960096 19.485292 8.323515 25.028605 3.0868027 28.133783 5.461849 3.6021457 7.3969812 8.401551 3.481142 -5.4326286 20.163448 48.53869 20.383852 -4.3794675 -10.457027 1.8661803 -2.5368109 30.301409 7.983099 -9.753587 -29.33391 -15.250889 -19.828773 30.671673 -8.222301 1.1848654 18.523176 -23.925566 -9.020714 -5.1388583 -1.2419134 34.50057 -14.315718 -36.061005 -36.164776 10.104974 18.277573 16.572786 1.1917048 9.143728 11.447791 6.2161765 -9.21614 4.906851 42.103645 -2.592925 -50.471943 -22.571142 -12.818113 -7.019102 -2.199276 -7.94249 31.70402 9.424147 5.1312013 -27.104202 -8.7973795 -7.215241 11.638527 12.215353 -23.57207 20.30496 25.355734 32.342472 -0.7331976 -54.82946 -25.264328 13.579434 -27.049784 -23.291422 10.43227 -3.8977466 8.016018 -16.51167 26.662672 19.040281 34.78797 -6.9247866 3.4330173 3.7063093 4.007769 2.3913476 56.53219 53.245163 -4.8044915 -25.538607 27.05601 23.501986 4.18506 -12.485978 6.7270684 -0.025886625 36.257427 -32.62385 -21.698446 -16.062662 44.18619 12.702872 16.237438 -20.778334 63.825375 -4.5158463 17.795073 -52.352123 -8.987578 -14.309805 30.153505 14.337303	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino nonasaccharide that is the linear pentasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the branched tetrasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man attached at position 6. It is an amino nonasaccharide, a glucosamine oligosaccharide and a (Hex)6,7(HexNAc)2.
118797922	6.44327 19.798391 6.0731688 -12.262443 0.121022105 -21.133423 -7.6945615 6.78751 -7.192974 12.593137 18.432087 -14.839694 2.436988 3.3474622 2.1508598 -6.6934724 9.1501665 9.784338 -32.57815 7.58098 -8.462052 -10.82154 -2.6487072 -22.273382 -13.816653 12.813808 3.1273377 23.534193 -9.861992 -14.0250025 1.3895417 -9.919901 -4.28426 14.159313 30.512365 12.273971 -5.211605 26.208578 -0.88993204 11.156005 -6.1272964 -15.720036 -5.866021 -7.3763785 -21.595373 4.137206 -1.9527663 8.651303 -5.1935506 19.032122 21.007593 8.611468 17.949015 10.940837 15.915705 -13.546355 -2.5777042 3.7095313 -3.0402238 -9.460916 1.6201097 -23.790821 1.6299808 28.566696 4.6849794 2.9107726 3.7488074 -0.26273322 10.496083 -14.835448 4.770979 0.13216773 -15.828618 10.556492 -2.803999 2.8135347 -14.067578 21.18576 6.9524407 6.1295056 -13.689052 -4.715326 0.6686011 18.501368 4.776556 -1.1103761 8.330641 5.187215 26.746391 -17.88332 4.5590367 6.6730804 15.148862 -3.125977 -3.412792 -3.5881252 9.126225 0.88610977 10.213528 8.35212 14.903716 6.747217 -17.34891 -2.8559413 -12.83794 10.611699 1.9047573 1.8623093 9.570308 18.67984 -13.53023 7.346751 -18.008886 -6.7083526 6.4145627 -0.8556266 -12.900735 13.472566 18.337502 20.238464 30.292408 3.9241753 -8.976882 -1.561752 15.992318 -42.80552 24.88571 29.853266 -10.079042 24.001049 21.263065 -11.387547 -14.086868 13.91086 28.102215 -5.2976704 11.087684 1.2559167 31.46257 12.815949 -12.312318 1.1428559 4.0262103 9.454771 30.055473 -33.382923 -11.515138 28.435385 -23.579367 1.5580181 8.178193 0.67580855 -23.55235 6.0511293 -7.4003706 8.875092 16.19302 24.310192 38.852806 -8.711175 -30.051952 9.667771 -12.412987 -12.090101 18.917034 -0.38435906 22.807762 22.269218 -15.165891 12.549587 11.169732 21.99661 1.641258 4.3341465 -3.6655822 2.20533 31.00264 12.408205 -18.695698 -15.649907 -3.6692135 4.6249623 -13.538423 1.4066468 15.191258 4.829574 -1.942708 -4.7320137 10.161168 13.110048 6.6832743 28.280539 1.7888128 -1.2342238 2.9970276 10.311645 10.218709 11.702597 8.928815 5.132192 -7.897223 0.40485483 9.700668 9.1169815 9.216082 -9.791702 0.78953457 -3.5121393 5.0815663 4.953263 -7.4472036 1.7843513 8.28838 -18.655907 1.0053207 -1.2391558 -5.783956 -7.3762293 21.007545 -10.442399 -9.462421 13.880222 -12.223979 13.731194 -35.36102 1.8803744 -17.852552 -0.08727331 -7.8065047 11.850461 8.948679 6.471316 -5.7847166 -9.682072 2.4703555 1.5713848 29.224731 -4.3886113 -18.168478 -8.78001 -5.794616 -3.8978376 4.2359624 -5.777329 7.953029 8.355364 -1.1579762 -4.891762 -7.5499086 19.376295 16.151623 1.051236 -5.0904455 5.6202335 10.740158 -3.0074897 15.150133 -18.74066 -17.438639 -5.8561716 3.3969696 -12.289741 -3.0005975 -8.539001 11.496016 0.32103568 10.460695 -8.147628 19.157059 -7.5147247 -10.038984 -4.037467 2.32313 2.742403 7.520921 33.519966 -6.4384646 -9.3396 18.696396 -5.6949687 -8.808298 2.719592 -8.449565 -1.1405835 20.334509 8.447513 1.9418787 -12.825322 16.848736 13.920292 13.6578045 0.11811092 19.892097 -3.1561613 10.690057 -14.067265 5.998292 -0.53423697 8.42355 8.685094	1-[(10Z,13Z,16Z)-docosatrienoyl]-2-[(9Z,12Z)-hexadecadienoyl]-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (10Z,13Z,16Z)-docosatrienoyl and (9Z,12Z)-hexadecadienoyl respectively. It has a role as a human metabolite. It derives from a (10Z,13Z,16Z)-docosatrienoic acid and a (9Z,12Z)-hexadecadienoic acid.
40474546	3.1664264 7.479629 -1.8814833 -4.2660093 -2.5213156 -10.013451 -6.775514 3.073954 -1.0100656 7.559075 1.9932425 -7.275241 -2.413887 6.1704946 1.4276646 -1.1940142 1.8453414 -0.9941937 -12.740777 6.298097 -9.466995 -12.280989 -4.510288 -6.1571937 -5.423664 3.2113168 2.6194258 11.081079 -1.8789461 -8.208623 1.1146829 -6.783647 -4.5247273 6.7282143 10.261103 1.1892887 -1.7915123 8.978015 -4.7186685 3.0889428 -4.4140697 1.9132948 3.9957497 -2.269668 -5.8708744 -5.1503024 -0.49689052 0.87250996 0.69140726 10.339188 8.2013235 -1.8593111 7.306588 0.67044383 6.0999866 -0.61425394 0.91442794 1.5626415 -3.3958282 -1.538261 3.706103 -8.920406 1.9980863 11.207238 -1.0030222 -0.73015785 4.512107 3.9954042 2.6449294 -2.7282457 -1.4666872 6.294566 -10.0958805 0.9029685 -1.8483832 -2.1722856 -6.7733445 7.5129857 2.7057953 7.456406 -7.2883496 -1.0706118 2.449981 5.2894645 3.6337237 -7.8120537 4.924996 -0.45367384 11.712808 -3.483613 -0.7293768 2.7068985 0.28187564 0.2573484 -2.1257741 4.50865 -0.3831125 1.3892759 -2.1869707 -3.5420568 3.4667213 -3.925733 -7.950232 -3.933145 3.34714 1.0552143 -3.676681 -3.8152223 -3.4165618 6.635137 -5.3207407 -3.1372995 -5.860083 -0.19733888 5.8992696 -2.9987116 2.210217 4.947381 6.046124 4.3607826 6.587559 0.62681216 -6.08537 -1.6793665 4.8190856 -11.533308 13.425897 8.253435 -5.3202057 4.0886292 11.616056 1.1748724 -10.036526 6.7299523 9.976448 0.021133743 0.94329363 2.0890572 9.732183 4.577816 -4.412886 -1.7117217 -4.252839 4.502597 9.745975 -8.83245 -1.3077292 5.389214 -6.5511136 2.947956 1.4433807 -1.5971695 -13.208803 2.8009417 -0.68955874 -1.0792959 9.78436 7.610686 9.182545 -3.8297215 -11.730329 2.0514638 -3.2194955 -6.0868526 1.9022307 -3.6538267 11.606163 6.0665383 -9.768049 1.7507678 1.1285033 10.019859 1.4484584 3.581054 -2.4546285 -2.4542964 6.8757896 10.007625 -4.107255 -7.9942727 3.672289 2.4759805 -8.071408 -0.65836775 5.1415896 -2.6454456 -7.936278 2.8097246 5.3057995 7.27498 5.684297 9.8467655 -1.6204541 0.08454713 0.38490096 0.6346743 5.091368 3.349853 1.64452 3.9375834 -1.2069252 -4.6287675 3.8755388 8.203409 2.7906485 -0.57938266 2.8771226 -2.2489176 4.2976546 5.306101 2.3814688 -0.3460577 0.22257668 -4.804734 -1.771938 2.8441772 -3.7208657 -3.3567548 2.2360792 -6.353851 -0.34047478 -1.6266896 -2.34167 4.848599 -12.55436 -3.7985744 -6.4980164 3.8465793 -2.4218304 3.905983 4.898956 4.7051234 1.0602074 -6.054845 4.386192 0.6889673 9.4081 -1.1856234 -5.4616094 -5.711491 -2.3884337 -0.27540562 -0.11973282 -1.4849752 5.154296 -1.6487031 -2.6147904 -0.9593841 -5.8014503 -4.908056 6.689576 4.848174 -3.131059 4.3836174 1.0607505 0.89641994 7.190847 -5.706211 -2.0061386 1.610672 -1.0415528 -3.1182652 -2.966365 -3.7954588 -1.1155365 1.9658782 1.3179077 -3.7777507 5.97793 -0.7271231 0.2337318 -3.1362078 -0.7633419 1.0419141 7.6448975 -0.43758404 1.0991641 -2.783393 1.5789858 -3.1902854 -7.7613826 -1.0247365 0.19359936 4.595879 6.9118314 -4.193481 -2.7032032 -1.6712457 5.1587105 0.9476436 3.1154468 -0.69840527 11.282655 -4.9024167 -3.4139667 -14.1624975 1.9801748 -1.8499391 0.80133593 7.657764	Mevinolinate is a hydroxy monocarboxylic acid anion that is the conjugate base of mevinolinic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a mevinolinic acid.
135403650	-0.54151 4.492711 -2.8180661 -1.4013045 -1.0337188 -4.03712 -4.395765 3.9918752 -3.1783235 2.5886302 7.3460355 -8.978332 1.3864934 8.131656 4.138865 -5.001251 3.1493392 0.2579977 -10.666503 5.330695 -6.3693123 -4.3566613 -0.66818285 -6.029105 -0.4422722 0.48385233 -2.2653184 5.2685103 -1.6667573 -8.191022 -1.135953 -2.8463213 1.671858 6.316859 3.869114 3.9033635 0.54486513 6.10158 3.2090409 0.1659688 -0.8304168 -0.163881 -1.7761286 -7.116888 -0.21565236 0.46333402 6.6838384 -3.483934 -0.13661796 4.5303206 8.42766 -1.6339765 2.8844638 6.099971 -0.058879003 -1.2078542 -2.076961 -7.313487 -4.268819 0.3006234 -2.516561 -0.9562422 -0.9084613 3.8852034 -2.0728283 4.057145 0.9456663 2.0087454 -0.26639944 2.650172 0.5821564 -1.6749191 -3.504123 0.19298376 -2.6441586 -1.9556496 -4.312002 7.9688373 8.1704855 7.066637 0.06384528 -4.548578 1.8771269 3.8284142 1.0687761 -1.3969625 1.8287741 0.17772359 7.571643 -3.411489 -0.3867252 -3.0100455 -1.0145948 -0.7274729 -0.21359849 1.7895548 3.0807414 -1.7925558 -1.597948 0.44221076 -2.6847422 -5.6610956 -5.725515 -0.9588479 3.0985613 1.3742809 3.8966494 -3.5873997 -0.5527425 3.361136 -5.163143 -0.5568232 -5.3829117 -1.168044 6.0510063 -0.32279998 1.6252202 1.4540681 3.1872253 7.574889 5.007338 -1.8009295 -6.744751 -3.9386144 6.749163 -8.004305 8.015658 6.1806865 -0.21620244 4.292911 8.848392 -2.3759136 -9.968764 4.9278116 10.02786 4.384069 1.1354457 -4.3385634 4.0923457 7.2366776 -3.3933225 -0.76920116 -1.4621806 4.847544 9.219623 -3.9269135 -0.5145174 3.1308222 -3.913828 0.36830497 6.1911597 -2.6214426 -14.272128 1.7483702 -4.080294 -1.7976398 6.2227597 0.5802078 1.5694007 -7.551482 -1.7473744 0.84701914 -5.664773 -2.3725 8.816247 -5.4140806 9.775503 6.5219927 -5.2095118 0.026057795 1.3650298 2.1941748 5.999857 0.07358151 2.6759667 -1.673046 6.721237 1.326276 -3.982636 0.7084882 4.692446 -0.35357216 -6.6202025 -1.9791723 3.3968713 -1.9008409 -8.661252 7.21566 0.86215425 -0.36162794 6.613549 2.533404 -0.5397655 0.8678271 -3.673176 -2.0757117 4.376207 -0.25848734 -1.171403 0.06207093 -0.20221017 -8.630743 0.89949703 3.8232641 -0.39760172 0.99912995 1.3156699 -2.5147047 3.3682663 4.102633 -3.32085 8.283732 5.8575807 1.0708061 7.7264056 2.154719 -2.0975006 4.7736883 -1.6763804 -1.5090525 0.15594596 -8.071997 -6.2851686 -1.8085941 -8.365602 0.028723195 6.309595 -4.9405613 3.0178254 -4.6052938 3.4567797 8.767657 2.1002314 -3.3595953 -0.8266041 1.3087875 -0.22871926 1.1456168 1.3401295 0.14774159 2.129082 -6.684608 -4.493826 0.91983545 -2.0860524 -4.665192 6.2739677 1.2761805 -6.5502787 2.0137246 4.318508 3.2804623 6.10927 1.6966423 -3.3912525 -0.090012 3.9338248 -4.4338007 1.7791784 -7.935121 1.6420615 -2.6139457 -6.2080917 3.156528 -4.78405 1.550679 -0.46581912 -1.3511121 3.675629 5.0422244 3.3514767 -2.4354398 1.8729455 7.9842153 9.25071 -4.535326 2.9789848 4.6402807 2.6095045 -4.176592 -7.8157043 -6.0795135 -3.8617487 7.031914 5.1166034 -1.379735 2.8946016 -0.9483219 4.9770637 1.6166531 1.8423411 0.9113016 7.5733 -4.860836 4.5517793 -4.8922777 2.6374714 1.0850782 1.4614435 3.2133737	Celestin blue B is an organic chloride salt composed of 1-carbamoyl-7-(diethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has a role as a fluorochrome and a histological dye. It contains a Celestin blue B(1+).
3082152	5.716772 20.308764 4.414082 -5.9021287 6.9279404 -24.972357 -2.4348893 15.34957 5.67201 13.168724 14.9634075 -14.307478 -0.74070954 7.9958067 5.507621 -8.234972 8.490224 -1.2506282 -33.412838 14.725532 -19.420088 -19.231817 -18.890814 -16.446428 -15.722487 6.7219687 4.734054 17.778284 -7.3029304 -15.182419 -0.7205453 -0.8925792 3.8306115 16.196915 18.440725 8.290636 4.280854 19.497498 0.8780327 4.4009323 -13.002916 1.7458792 -4.704813 -8.236825 -19.796082 0.32946908 7.5626493 0.1363733 -2.2963605 10.558988 20.307383 -0.331448 12.022677 11.808239 18.298733 -4.442001 2.9607594 -1.2365222 -8.088736 -12.982198 4.411061 -12.530023 11.954933 16.790512 -6.0592294 -0.7522973 6.06291 1.9568977 6.0801873 4.6852036 1.2973151 8.469616 -21.77294 9.075931 -0.6320207 2.3949652 -19.165205 9.330888 5.7792487 6.8419795 -8.366933 -10.463104 -1.2644109 9.764213 2.5724041 -3.080816 11.667658 6.8454323 16.239325 -10.623695 -4.609594 -1.2477723 7.619224 5.052066 -6.253783 -0.1938518 15.2265 -3.3220987 5.8928385 2.2896159 10.177033 8.374825 -12.428576 -2.5495555 -1.6221067 -2.7390842 1.0481731 -1.0139925 7.063108 22.555717 -17.75735 -4.8686633 -13.157509 -2.6112509 13.546402 -2.442052 -2.3507936 2.8915315 12.641527 13.6068535 17.281593 -1.5996134 -25.071962 -1.5161864 11.161802 -21.805792 29.573755 15.294867 -4.0604677 21.362047 13.634233 1.1448565 -19.147053 20.776344 27.918852 0.83824515 7.375172 0.5431514 28.762846 17.7595 -1.3222728 -5.4425564 3.705181 17.322884 27.70412 -23.751932 -7.1880207 26.08589 -23.707193 4.915711 16.21154 0.79973245 -24.335403 4.0544577 -7.864051 5.9959497 20.83332 20.885073 25.108507 -13.163148 -15.989257 1.2134808 -22.460884 -10.2598505 8.659889 -12.069889 31.110285 12.188427 -16.885092 -1.8842733 7.0996575 12.691572 13.37783 -5.7251487 1.3219305 -5.924398 25.847155 10.560814 -2.5452185 -4.708991 2.5453696 -3.124546 -8.009743 -1.3523835 16.552168 2.0878077 -3.0512955 -4.1243024 2.1624484 -1.5348139 16.392935 12.26501 4.397902 -5.1170864 -5.300778 7.415459 3.921703 -2.7477815 -2.7812374 -2.510042 -9.236487 -10.875515 12.662809 16.443188 2.469391 3.315809 2.554239 -3.0851665 11.791629 14.09574 4.393493 4.392643 0.9410145 2.8797216 2.1099775 12.699535 -6.7046947 6.9857435 12.965463 -1.2838852 -3.817026 -6.675091 -9.166676 9.400396 -17.240765 -9.281401 -6.2253637 2.915363 0.840448 -2.6602087 0.5913355 12.45149 -7.9930487 -6.3488927 -0.6606327 2.4303436 18.361544 -4.1529713 -4.7845306 -5.5463815 6.4710755 0.99774945 -1.8451917 -4.664462 12.10482 -3.4741647 1.4890554 -8.675317 -4.3190374 -1.4611439 15.431818 8.590163 4.4272146 0.31274343 -2.6832433 7.9103346 5.4311647 -20.040888 -5.339611 -3.738336 -2.6804013 -10.891591 -4.815551 -2.9245443 6.7585034 -3.3518503 8.858357 2.5571759 9.121897 -7.343124 -0.1413867 5.9227166 14.2247925 -1.2856262 22.092253 5.942165 -4.2965956 -13.266815 -0.55122775 2.4519851 0.77448153 -5.4042826 -7.2316303 0.6703242 12.382403 -9.953911 0.965806 -7.372879 9.76072 -6.022617 15.704231 -4.5266285 15.542602 -6.444217 2.7499568 -18.58166 -1.7283047 8.347007 7.150978 8.386497	3-oxohexanoyl-CoA is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxohexanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a hexanoyl-CoA and a 3-oxohexanoic acid. It is a conjugate acid of a 3-oxohexanoyl-CoA(4-).
135566892	-2.380601 4.698128 -2.9842205 0.68794984 0.82155883 -5.013974 -2.6123223 3.5249522 2.8424745 -0.37213552 0.7695849 -4.2860365 0.6538489 5.9733095 1.6244321 -0.21874857 1.9038434 1.0762731 -9.140278 3.68137 -2.6726954 -3.6366549 -1.5155686 -4.0298753 -1.3005219 -1.472653 -0.91691715 2.791374 -1.4479167 -3.3593144 -0.59106535 -0.9247386 3.1697302 4.411027 3.8582718 4.2555165 0.6144776 2.1204844 0.9539886 -0.27850908 0.98830104 0.9539672 -1.8182746 -3.2891462 -2.29295 -0.36975694 2.336408 0.8970895 0.44582635 2.0558138 3.58333 -0.90074205 1.0350889 3.5172799 -0.17103508 -3.2095096 -0.39760327 -4.220321 -2.7219844 -1.9198303 -1.9064959 0.66353714 1.1149167 1.423 -3.789479 1.3913264 -0.7139827 4.105033 -0.9313045 1.7372696 1.382885 1.515264 -3.8412788 -2.6268144 -2.2855465 -0.22560576 -4.1411457 3.4579926 4.7216387 5.845313 -0.013513416 -3.3275096 1.8031901 3.676853 -1.8948377 0.061797917 1.3704965 0.98599094 1.884052 -2.6368623 -2.4971323 -1.1985072 -0.13712108 1.3491145 -1.157613 1.2641901 0.85411745 -1.8241509 -3.3876326 -0.26568443 -1.5789949 -1.981992 -5.0673556 -1.0809323 4.4350724 -1.5514656 2.739641 -1.2647411 -0.7079786 1.5963244 -1.324475 -2.788458 -2.3983848 -2.3064406 5.8748055 -2.3628163 3.4201288 1.1158291 3.0206316 5.5215034 3.0099556 -1.3479497 -6.514657 -1.837776 4.270366 -1.4431788 6.9098387 1.6537641 -0.37524244 3.807492 4.7036343 0.40510243 -6.7162423 3.0698855 8.0294695 1.3683318 0.7566183 -2.6016111 5.284624 7.886559 -0.21285729 -3.484381 -0.51326054 4.678665 6.1386657 -1.3341913 -1.7863572 3.5883787 -5.126716 1.1026849 3.676105 0.92004323 -10.623182 -0.53261447 -0.68839765 -0.91696876 7.0850816 -0.00044687092 1.2417449 -5.7359233 -0.79779273 0.34009492 -4.592223 -2.1646965 3.293147 -6.389844 6.270691 2.701467 -1.5760839 -1.546987 -1.409027 -1.9915216 4.6259913 -3.5004141 2.6304579 -0.724751 2.4920108 1.518955 1.2513709 1.0950636 3.0020545 -2.8118505 -1.1891776 -1.6296654 5.1641 -3.4932463 -3.2773917 2.1248927 1.1396195 -1.6203438 7.612879 0.98350525 -0.54727054 -0.9363357 -4.757001 0.83605605 1.2432132 -2.0472577 -1.7310183 -2.641162 0.83077633 -5.635967 2.3970666 2.3976738 -0.14957082 2.5888345 2.4316092 -3.0075583 4.6745005 2.8270504 -0.23069552 6.158412 1.8948745 2.9740987 6.303258 1.7955456 -0.22772932 2.6769602 -1.8572156 -2.0347464 -0.35152313 -6.8127255 -3.7794042 -0.74319255 -5.999843 -2.3758407 1.5220265 -4.0541387 2.112555 -3.7563539 -1.3398048 4.711193 -1.0786036 -0.7555581 -1.0994314 0.2093395 1.8597699 -0.28568944 2.4023507 0.19095974 2.1990185 -5.0456777 -3.4029493 0.14854145 0.30173218 -3.16 3.2327988 0.6458084 0.12351606 1.7005556 4.2486773 1.4148004 0.8136198 1.682787 -2.9830606 1.6397634 2.626258 -6.881233 2.221475 -3.01828 -1.076328 -2.982587 -4.464998 2.1704211 -4.25118 0.2628231 1.5085938 1.0325274 0.9867142 0.74862814 1.6900617 1.9080231 0.75728947 5.3259244 4.9169407 -1.859827 3.7459457 0.30886263 -0.741924 -2.7530172 -2.0637555 -3.2602901 -1.5010301 2.223358 2.1276603 -4.4948654 0.42314512 0.55755514 2.1941 -2.8674417 1.5704826 -1.5666925 4.669857 -1.9752998 -0.43383205 -2.7271783 0.60013103 0.01816012 0.73299164 1.9242207	7-carboxy-7-deazaguanine is a pyrrolopyrimidine that is 7-deazaguanine bearing a carboxylic acid substituent at the 7 position. It is a pyrrolopyrimidine and a monocarboxylic acid. It is a conjugate acid of a 7-carboxylato-7-deazaguanine.
70697728	4.0617886 7.8506927 -0.3797214 -4.1564546 -8.0008 -9.787222 -4.585788 -1.1482959 4.5280733 5.750503 8.644546 -7.6411486 -0.14948407 10.331353 0.5456336 -1.7888627 14.724399 -1.2497957 -18.663828 7.650545 -0.8234663 -15.470884 -6.611986 -1.738618 -9.618932 -0.9473957 0.5309207 15.013925 -0.7225912 -9.324698 3.8337257 -4.6735625 -0.9805156 11.11961 13.125354 2.1821842 -2.8985708 9.791677 -0.6946169 1.1086491 -7.3503494 6.796937 7.1078424 -7.4282246 -2.441006 -6.220798 1.1774507 -0.22575805 -1.09832 9.041187 11.819209 -5.6274586 6.531234 4.6521845 5.65695 7.3535094 -3.061004 3.1953547 -3.798609 -1.4466916 5.0710573 -8.806173 -5.376407 17.357512 -4.996905 -1.2563462 6.845487 7.109423 5.2027946 -2.8536081 -4.9220347 1.8058581 -11.466127 1.1025449 2.9264638 -3.0431182 -11.475831 16.298162 5.2914877 10.45345 -5.8376284 -4.0954494 -0.26252055 9.522003 3.0841308 -5.789671 3.3915186 -3.140767 14.628724 -5.605774 1.475493 2.2446535 -3.2268353 4.13601 -5.5807004 4.965697 7.4141893 4.4164433 -0.32304037 -5.7452316 4.3022895 -11.5809965 -11.67337 -1.6627325 6.066654 5.894415 -1.3684465 -12.148187 -3.209443 10.450835 -7.3600326 2.7204685 -1.8280456 -2.4671798 11.954641 -3.5057251 -1.0311815 1.5869058 8.698186 7.141156 6.162305 0.97128344 -6.8019247 -5.0772867 10.991713 -19.442825 15.581244 6.1543536 -2.9969897 11.282891 5.186498 2.1845386 -13.931211 10.443321 18.3214 6.6403327 4.7762165 2.897988 13.752686 14.218978 -4.993927 -0.893384 -5.329866 1.7869877 10.43655 -10.240565 -7.427767 7.490424 -7.2939496 -2.065641 0.16982499 2.2621489 -15.065941 3.7434888 2.9702427 0.30587023 11.50559 5.704963 11.611427 -8.734515 -14.516127 2.4908211 -5.9340315 -5.4734964 -3.414894 -2.0505502 21.669964 11.533886 -15.33176 -2.8537385 5.630514 12.408977 4.297074 3.031715 -5.4140115 -3.119784 6.9645915 11.11785 -2.8220305 1.5517261 -4.116535 1.7600029 -12.633969 0.57322496 2.4516535 -1.9581087 -7.9851437 4.706404 3.8737807 0.55372864 5.9899616 6.3438497 4.286585 -2.0040185 4.09017 -0.9850983 11.4498625 0.7175677 1.822036 4.8767633 -2.1259468 -1.303738 3.0574646 13.229285 3.3300695 2.6135242 6.944818 0.8443588 4.744285 9.018935 1.3745437 -1.3851713 -2.0518358 -9.478536 2.168304 4.578847 -2.3665466 -0.7570407 3.8563235 2.2591376 2.3058581 -6.2838144 -6.685451 5.3398867 -7.328738 -7.51963 -1.459888 2.7509654 1.7406794 1.7278866 7.752976 5.2136297 1.7043134 -3.2330582 0.39689767 4.5121326 5.8552337 -0.6267866 -8.214209 -7.782214 -3.4408832 -1.5364124 -8.245707 1.1753784 -0.30812585 -6.1197 0.9815785 1.7759173 -6.620037 -6.6727934 5.008336 2.019714 -5.416734 0.16082747 1.7736495 7.35328 4.013598 -6.674152 0.5634304 0.42210603 -5.937375 -5.1598115 -2.2232914 -0.38076368 -1.8532526 -2.3754096 1.5282463 -0.29692894 6.3380814 -1.2623136 2.210174 -4.761626 1.4705197 10.433517 9.561266 2.1074176 -0.87438774 1.1014483 0.9492747 -1.8773291 -15.237292 -4.7209144 -4.7099724 6.1393228 4.861368 -5.9770584 -4.732653 -3.4660728 11.330238 2.200366 7.822254 -4.1527395 19.715704 1.299528 -2.2426584 -18.21929 3.1458256 -5.233349 3.6711078 12.076411	3,15-di-O-propionylbruceolide is a quassinoid that is the 3,15-di-O-propionyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite. It is a delta-lactone, a cyclic ether, an enol, an enone, a methyl ester, an organic heteropentacyclic compound, a propanoate ester, a quassinoid and a diol. It derives from a bruceolide.
6050	2.566231 6.8827667 2.5551748 -4.6466813 -0.70544696 -4.865805 -4.8142753 3.1204264 -3.3583407 2.6666384 6.3113065 -4.162128 2.406876 -2.8892245 -1.998072 -3.8153057 2.6645863 2.7881138 -7.8101144 0.36721182 -3.6438537 -2.1781013 2.0509222 -5.7387333 -2.0520585 0.3228156 0.27355614 5.662239 -4.8421016 -7.022004 0.08657493 -4.9927926 -3.0567033 4.7771344 4.6701317 3.0032187 -1.3767048 7.2911606 1.1871575 5.33229 -2.9579673 -1.4009084 -0.5914445 -5.5617456 -7.2881303 -0.31409067 -0.6816062 3.6154373 -0.68696797 5.1247582 6.236867 2.5217028 3.1256402 4.278242 3.5846796 -2.1985226 2.5214734 -2.2138302 -2.5769854 -1.5826731 -1.3609954 -6.956978 2.095212 8.5536585 0.7713453 2.111045 2.6376128 -2.0604556 6.165858 1.5684364 0.09811962 1.9319735 -6.7739377 2.689228 -2.8141985 -0.59865004 -4.7563357 4.9744744 1.5806415 3.1694272 -3.7588756 -1.6213431 -1.2889283 5.0232916 2.4523468 -0.41236457 2.2165375 4.723108 8.835834 -4.925089 1.8603482 2.838364 2.0831401 1.7499212 -0.12838824 1.0628786 4.783228 -1.0724261 4.953369 0.91134745 3.1730943 0.6474211 -3.3829954 -1.5674337 -7.377965 1.5339339 0.72598356 -3.0832634 -1.3819386 6.8349056 -2.226824 -1.0596088 -6.821351 -1.2066371 -0.4329121 2.7110777 -1.8500775 3.522767 3.9791112 2.9557354 6.4294596 -0.12707838 -2.1698508 -2.556898 3.2565393 -9.832297 7.70748 8.341044 2.6206284 6.667984 7.6277046 -1.6794213 -5.3145456 6.034223 7.218646 1.118637 0.08959463 3.372544 10.611315 4.180119 -3.9099698 -0.6513289 -2.9353352 2.6703348 8.1336355 -11.425979 -1.7238473 6.100312 -4.9026675 2.6914394 1.2755299 1.9109726 -6.8180633 1.3362119 -1.770748 1.2354978 6.0636606 7.832774 11.961133 -3.5053082 -11.358185 0.9544529 -4.02746 -5.749602 4.0914145 -2.428037 7.9143944 5.843062 -7.4341445 5.28469 5.4899755 7.735335 -1.0755659 3.1466498 -2.2295837 -0.26720488 10.581167 6.1658735 -6.737353 -8.10855 2.29845 0.26075673 -4.9973454 2.9289825 4.745576 2.2798517 -2.3751485 2.9078743 1.9453182 4.341961 1.5946199 10.21963 1.5329664 -0.12077518 0.47174868 -2.1439505 4.532526 5.229415 1.3660614 1.447799 -5.1678557 -1.0905161 1.99572 5.183413 0.15930973 -0.9074844 1.4486737 1.7716719 0.52463526 4.537686 -3.8268414 -1.223839 3.3370504 -5.0202613 0.8621695 1.887378 -3.7528944 -3.7615218 7.640478 0.1541916 -2.0601718 5.5857997 -6.0358295 5.704856 -12.262281 2.5286014 -3.1131816 3.0592453 -4.7569804 1.2405322 4.0834413 2.580906 -3.619414 -7.6075478 2.928049 3.1266296 9.900434 -1.1178657 -4.871787 -1.4044347 0.6245984 1.6067163 2.7612882 -1.346428 2.1961575 -1.4721963 1.9043791 0.22302642 -2.4320154 3.7508264 5.039137 0.24961615 -2.050277 -2.2433357 2.2093923 -1.9496119 5.446861 -3.434003 -2.192943 -2.3636456 3.9471834 -4.6501565 -0.64328766 -4.1293163 5.398717 0.77238584 -1.1994185 -1.8609176 5.104035 -3.3333373 -1.5348258 -2.4313622 4.0626955 3.15976 3.9796443 7.150062 -2.746873 -3.5954623 4.302408 -0.29504377 -3.5484765 0.75886405 -1.4899833 0.44617558 6.669857 3.6299393 2.7254977 -5.933284 4.376598 1.8505533 8.691411 2.3135202 8.080765 -2.7863138 3.6369622 -7.286736 1.2620606 -0.45370758 2.3346434 4.582214	Tributyrin is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by butyric acid. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a protective agent, an apoptosis inducer, a prodrug and an antineoplastic agent. It is a triglyceride and a butyrate ester. It derives from a butyric acid.
71297363	-5.3189225 11.434654 6.814414 -1.0878412 1.3359499 -33.618996 4.0774245 -0.8385625 20.20663 7.6891084 -0.52645946 -8.507624 -15.266423 9.201801 8.209744 -4.567294 8.709511 -15.200834 -39.42437 18.724115 -9.483902 -26.291174 -19.166964 -8.9892435 -14.728058 3.7267783 5.3078403 10.195628 2.6040661 -11.03819 3.9936965 -3.37007 5.580003 15.095645 27.701412 1.2092614 -8.554638 17.222511 4.958609 0.7474293 -18.16283 7.492504 -2.7496338 2.1783905 -5.7384443 0.1255641 -1.2472991 11.959135 -2.182487 35.413063 12.535813 -5.0965614 17.111 3.1963217 26.240608 -0.00066788495 -6.1803055 16.778828 -5.824026 -4.1140957 8.2076845 -12.302117 2.6196725 8.967249 -11.075113 0.6147362 8.166271 6.532529 -1.3999414 -12.604543 2.0020926 8.019277 -18.20522 7.0501127 -0.13390115 -10.830668 -28.932638 18.355162 -1.4363508 3.8540003 -16.572021 -12.900704 -9.620125 5.12611 9.62126 -4.359493 15.41671 4.732829 13.936451 -5.578401 -2.4459708 -0.103210635 -0.14278445 7.323397 -3.3196595 -7.621422 15.560887 4.709452 -0.33120137 -6.20886 16.318384 -1.080362 -23.573748 -1.3008754 14.876103 6.305354 -2.6200495 2.3652303 3.2953095 9.2168255 -12.852758 9.942508 5.732273 -3.3768194 24.409344 -16.233406 -7.0268793 9.457808 17.241344 13.776677 15.476109 5.330247 -19.13598 -6.511972 11.587314 -32.469967 27.70537 14.172035 -20.573523 14.534337 0.3143435 8.463811 -21.689222 28.161129 35.678265 7.061358 8.419562 -5.660171 27.837275 23.10133 -13.101769 -0.3319026 6.1122737 8.069999 37.59989 -14.0999365 -13.079239 27.802515 -21.383924 3.3990326 14.677511 6.7679296 -16.870369 7.3594165 0.54724514 9.320062 30.87975 17.027853 33.902283 -7.638967 -31.71566 1.4286921 -15.439135 -1.7517368 10.257872 -4.8800654 46.68456 13.519949 -18.953756 0.30717614 13.582718 18.883974 14.5745 -3.7381258 -5.268126 0.734023 23.685968 22.50081 -5.7290354 -3.605034 -17.435993 3.663135 -16.914242 0.8654745 2.2909095 -5.7471952 4.6437707 -13.633203 5.651638 -1.5975482 12.228324 8.885211 4.6231356 10.735101 1.48091 12.617844 3.2959914 2.261171 3.8716712 3.879448 0.32675844 -3.2822943 9.022276 22.4719 8.309276 -2.0081334 -3.0781894 0.83247054 -0.7444987 13.191188 3.728859 -4.3510065 -12.312079 -6.2739096 -8.4696455 14.741734 -4.7206554 0.051240414 8.890122 -9.94702 -3.3865292 -0.28862843 -2.4421484 16.388828 -7.1824064 -15.659486 -16.341269 5.735399 6.870125 8.689177 -0.15851149 3.9744027 3.6470234 2.270326 -3.8383865 2.7122295 17.849009 -1.3916116 -23.383951 -10.569017 -5.0556073 -2.0547843 -1.007627 -4.7023864 14.158348 3.769375 2.7910702 -12.053763 -4.803404 -3.1373947 6.089081 6.0416145 -10.316981 9.668876 10.459861 14.211116 0.4626494 -24.578869 -10.919886 5.8467917 -11.3558655 -11.185261 4.0567656 -2.2734 3.3614154 -6.8736963 12.089525 9.804643 17.173126 -4.0787764 1.5455374 1.3786036 2.8433092 2.1562836 25.361092 23.937218 -2.9855983 -11.4369545 12.843569 11.456389 0.15928537 -4.286761 4.3620996 0.4278214 16.76829 -15.358366 -9.389313 -6.3227077 20.339432 5.8446326 9.804673 -10.846697 29.77501 -2.848815 7.5679603 -25.99586 -4.49377 -5.946265 14.439782 7.187673	Alpha-D-Manp-(1->6)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an alpha-D-Manp-(1->6)-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the dimannopyranosyl group is attached to the diacetylchitobiose moiety by beta-(1->4) glycosidic bond. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc.
22377415	5.1254454 6.007327 -6.3905525 4.0465345 -1.7286834 -5.357534 1.0907757 -0.054082304 2.3035522 7.1978617 12.278682 -10.739044 -7.151293 4.775373 0.4947367 -14.313513 -5.0613656 -5.077678 -8.998474 7.0862665 -11.715597 6.006864 -4.24677 3.1003418 -1.508787 -1.6330776 -0.12971053 -2.3310828 -7.8515577 -0.8981814 -6.582315 -4.9929843 -0.8272233 6.941003 2.0596383 -0.42650092 -2.6064072 9.666957 -1.5426694 9.253511 -4.4542994 -7.067191 -5.1372414 5.1631255 -0.8138344 4.3582907 13.82048 -15.906265 -12.1709585 -2.6110024 7.840769 4.127324 12.843807 10.188728 4.6935635 10.67586 -4.731616 3.026553 -10.651401 -4.473695 15.417787 -2.8923786 -1.7918628 -1.9748952 -6.470507 2.9139972 5.1726675 14.04195 -3.731413 1.7730533 4.532219 -9.861611 -6.765358 -5.268683 1.0529345 -9.465655 -1.4520173 1.6731092 18.486942 11.384082 2.7025967 -10.5465145 -14.095272 5.5602922 -5.0023 -10.011747 -1.2055502 13.227525 8.054349 8.19019 -2.0622513 -3.7434068 -13.498143 1.5558852 -11.191363 8.707179 18.112995 -4.8305745 0.2646098 5.594614 2.9640594 -3.5575104 -14.3598 5.0058203 -2.182789 -5.0763807 0.27509934 2.9480438 6.5742087 -5.09959 -16.731848 7.26716 13.783743 -2.011469 11.092599 5.1484694 -1.4110407 -9.726931 -6.109297 6.292366 13.185533 -5.842737 -13.28633 -6.7050815 -2.0259397 1.8477544 8.024538 -2.631273 -0.010234684 4.8793406 0.8437884 0.1800605 1.1937752 -0.226686 1.1366713 -3.2462947 20.686867 -3.604627 2.3013065 -0.445045 -7.0290027 -0.9958876 -0.3645911 -3.1218355 10.909791 6.4654765 -5.5258646 9.212585 4.6656837 -1.3594921 7.3356843 -8.918627 -1.9803146 -6.884291 -1.7375292 5.3151464 9.318226 -1.6337903 -4.7538266 10.599315 2.0177147 -0.041727304 -12.221377 8.564983 6.3246613 -11.472593 8.583138 0.4243586 -8.393815 -1.6848989 6.5960317 -0.7314572 7.9116316 0.9252015 1.2049217 2.042493 10.783981 12.928841 5.1767445 -4.641613 -0.6245208 11.127218 -1.9828308 -8.521555 -0.8652327 2.849299 -3.9610403 6.7242427 16.254913 0.72193336 9.055319 13.394068 3.5738213 9.754772 -11.027837 -1.8195777 13.24814 0.10107506 -0.13679948 2.194579 -6.267501 -16.034798 11.446163 15.732795 3.1496334 3.8363807 3.609757 6.035623 9.546007 18.304806 -10.517296 5.938101 -2.3597903 2.6854503 4.9483304 -2.8132854 -1.5371118 -0.24840063 -3.6362967 -0.71427256 -4.578776 -17.440983 -2.245298 9.66466 -2.5849571 -16.898956 2.9634728 -3.6949377 9.78296 -1.49001 9.788516 15.566721 2.944192 13.885068 3.8001826 3.734423 2.9695127 1.9777169 -0.9985374 0.36066037 8.407547 -12.22422 -12.006737 4.515558 -1.6614296 -2.9840548 11.36377 0.99723834 -8.911002 -6.069653 0.70806766 6.487422 7.0058327 11.231947 -5.716503 1.8105057 0.5190366 -9.9065 10.202861 2.4820712 7.45193 -0.83346784 9.509413 3.8032918 2.0687125 -7.0053444 -0.47081184 3.4342613 5.310673 8.514124 8.977188 2.1443799 8.615713 13.704453 17.896585 -6.5803266 12.131437 -1.9019449 -1.0402079 -2.5719104 -6.2620645 -13.337048 -17.065298 9.159705 20.355316 -19.148876 4.062037 -2.001448 1.6662321 1.9243784 19.793318 -16.390846 17.943188 -9.925921 -2.1974084 -14.583595 -11.374084 6.9081445 19.23168 -3.9355745	Aluminium sulfate octadecahydrate is a hydrate resulting from the the formal combination of anhydrous aluminium sulfate with approximately 18 mol eq. of water. The commercial product usually contains 5-10% less water than theory. It is one of the commonest hydrates of aluminium sulfate. It is a hydrate and an aluminium sulfate. It contains an aluminium sulfate (anhydrous).
20849110	3.1937854 3.4234953 1.5320497 -3.4300442 -2.83211 -5.867598 -2.479693 1.9054978 -3.3264995 3.8909023 5.6572814 -2.7141442 2.7423224 -1.8746716 -0.1332969 -4.3263817 1.5799477 0.04136 -4.6270094 2.1350162 -1.9660503 -3.927118 -1.8127446 -4.2558327 -3.0053155 1.2076061 3.7131872 5.3991904 -2.3803308 -4.5805116 -3.0287676 -2.3160427 -0.15477468 2.4662077 4.9594135 1.8273137 0.19618297 1.286401 1.9250324 4.7352915 -1.3129784 -0.19531205 0.5526803 -0.5981287 -1.8423424 2.5268915 -0.6124406 -0.69381595 -2.4990187 -1.6232281 4.6278396 0.72205794 0.9138257 2.6893406 1.2209586 0.46739638 -0.5722214 -0.6713042 -0.63933146 -1.2711399 2.1100724 -0.23252277 -0.85367876 0.83647215 -1.6684877 2.4731216 2.3943477 1.0728788 2.3048668 -2.6518412 4.4383836 2.0296698 -5.5736017 -2.1341152 -3.4615293 -1.8778082 -4.305097 0.55752724 0.8153679 3.120938 -2.4472363 -3.1293652 -2.200668 2.6155748 1.5584782 -1.1013811 -3.7276962 1.1024984 0.23118255 0.8370913 -0.2226361 1.2005965 0.39824143 2.3518205 -2.2322967 0.4566709 0.75898355 -2.0045106 -2.7565672 -0.1309456 3.2550879 -1.8648579 -2.240687 -1.7085552 -1.6686926 0.08830601 -0.61824065 -1.7939899 1.1064694 1.7264019 -0.21588656 -0.11299215 -3.8025444 -1.3703858 2.8031423 -0.49849313 0.2881341 1.7948824 2.017905 2.9472198 3.7270885 -3.151389 1.7492822 -0.7197932 0.91325325 -4.0726657 3.8369522 3.710692 -0.338661 1.2213274 2.1016562 -1.5498352 -3.8617768 2.5579846 2.3158815 0.29687935 0.13833153 -1.3488275 5.8153744 1.7800672 1.270146 -0.49630976 0.31781834 2.8313222 3.952619 -5.897328 -1.5581152 3.1753297 0.15447865 -0.87052476 -1.1487919 0.398313 -2.2696276 -0.81535167 2.2799838 -0.6220439 1.339124 1.6006701 3.2644656 -0.947367 -4.953808 2.550324 1.4056422 -2.4888513 2.051333 -3.361021 3.17453 4.140693 -2.7422633 0.27308655 -1.2749634 3.8695483 0.5893965 1.5597385 0.09514797 -0.24830404 2.8270898 2.5560365 0.8614861 -2.817832 3.2405581 -1.2698056 -4.2273493 -0.7208404 -0.18615523 -0.8992364 -4.4851465 0.7536446 0.3107143 1.3138052 4.235358 4.4105115 1.9070675 -0.2986205 -1.8045611 2.859697 4.742323 -0.36511755 1.6308633 -0.02154386 -2.0480063 -0.30378756 0.42723942 2.5146766 -1.1970644 -1.8699691 2.9741929 -0.5891815 3.1988006 0.70956445 -0.7911257 1.3831558 1.5380585 -1.2174379 4.0677366 -1.6548811 -1.3319201 -3.1138167 2.0000381 1.2650251 1.3639995 2.5737193 -3.7527497 1.7986113 -4.102581 1.657879 -0.6119228 -0.26791623 -1.5056367 1.5140387 -0.012314922 2.4708214 -1.5357925 -1.012907 0.8434992 -1.2476732 1.708752 -3.570176 -1.55056 -2.3794177 1.2289605 0.22949342 -1.9197798 -1.6298385 0.42365104 -0.36121064 -0.7176387 2.2131565 -1.2688198 1.3784614 3.089513 1.3387585 -1.2218957 1.503556 -0.3203138 0.3864064 3.1600244 -1.5836487 0.2387596 -3.1061573 1.3011886 -3.557698 -0.7653198 -1.7336739 -0.94710827 2.2814589 2.6395288 2.0608866 2.5260499 -1.6343209 -2.1938848 0.56643534 3.607574 3.7354257 -0.78274614 1.2890258 1.6345886 0.89002836 -1.2733551 -0.62464327 -3.2082 2.4803085 -1.5606948 -1.7303816 0.48438358 0.32900983 0.9609989 -0.16775854 0.6186316 0.90838546 5.130522 0.7091715 0.04365903 -0.43235844 -0.35296476 -1.5482013 -0.32784393 1.4224113 3.7586527 2.1187897	2-aminomuconate(2-) is dicarboxylate anion of 2-aminomuconic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 2-aminomuconic acid and a 2-ammoniomuconate(1-).
18622944	2.0648916 2.0872374 1.8417602 -7.643692 1.7596132 -3.5439086 -2.0954616 5.105128 -5.6074934 3.3065748 4.224573 -9.607046 0.5532361 -1.8346229 -1.9905224 -4.0964737 -2.9536495 3.9342852 -7.3970075 -0.78165567 -6.048826 -3.1019766 -0.5204222 -12.651824 -2.6138039 7.265827 0.31630984 8.719899 -5.594246 -4.364145 1.684822 -4.7378445 -1.9446336 5.0984254 7.1927657 5.0999594 -6.063552 12.621213 -3.0725706 6.2409673 -1.9280484 -9.390959 -0.66469413 -1.7700844 -9.204779 -0.61111236 -2.6206875 3.6549468 0.4539333 7.448717 5.3828673 2.9095318 4.6412177 4.8934984 3.4501297 -7.189279 1.9441994 -1.043631 0.82079506 -3.18362 -2.9240587 -10.659879 1.7368824 12.344198 6.1523404 0.40565664 -0.6770393 -0.90566444 1.7308885 -2.2242203 -1.3918523 -2.186398 -4.118719 5.340559 -1.9817656 0.020046398 -0.10772556 6.706959 0.9679386 0.93891215 -6.419667 -0.339205 0.16031826 6.2422132 2.4317925 -0.53374374 4.139337 1.9354681 12.436842 -4.9885836 2.2244143 6.0528054 4.946061 -2.295767 1.0862534 -0.23190829 0.23581709 1.1072135 4.0673385 7.947648 4.56267 4.941451 -4.709776 -0.22936366 -7.8701386 5.271285 1.7223866 3.331284 3.1432972 8.368574 -4.5972104 4.907348 -7.5330806 -1.8788035 1.5680916 -1.5359902 -0.90803134 4.1077094 5.30778 9.994683 10.789557 4.723916 -7.585199 0.6418503 2.758171 -12.777581 6.4623275 9.604993 1.0568234 4.2429137 11.55597 -7.353617 -4.348269 4.0067196 5.478846 -2.3175592 4.566533 3.1297896 12.672396 -1.6673816 -7.94405 1.7896663 -0.050091486 4.2113853 9.450055 -13.902644 -5.3872128 9.739335 -7.3785176 1.9249246 2.6802592 -0.9293014 -6.503433 3.7750514 -4.662365 2.7438216 5.3366933 9.66619 13.155599 0.07188682 -8.078568 1.5952209 -5.738405 -7.727452 6.390241 2.116851 5.5419903 9.096997 -3.8536274 6.330403 3.484003 8.762324 -2.1350827 0.8662884 -3.4948373 -1.8306862 12.082969 5.4613247 -12.759874 -13.86317 0.96461403 1.3573111 -4.1048403 1.3763527 6.857271 4.2143593 -1.4141448 1.1782109 5.118205 8.9587 1.97522 12.066255 -4.048906 -0.2827053 -0.17437892 1.4016955 0.21885738 6.2820797 5.08857 2.1455345 -5.7214656 -0.95124495 4.0170746 4.583865 1.4978364 -8.010856 0.85428774 -0.20632848 0.16700539 0.54983884 -3.6256576 -1.4440786 4.153633 -8.605571 -0.66260374 -1.061219 -6.4632835 -0.7881797 7.510218 -3.9158673 -3.6484573 4.1238112 -4.955516 4.381761 -17.124704 1.798726 -5.0933 0.67344004 -5.7412205 7.5139365 -0.41130245 1.3704753 -5.1064897 -3.87631 1.4822755 0.16513035 10.238208 0.7289529 -3.2837143 1.5525448 -2.118212 -2.8442907 4.0425987 -2.6026092 3.614499 4.536287 2.275711 -3.263219 -4.345872 6.0967746 5.197545 -1.3309278 -0.57926285 2.3041134 1.1647253 -3.4586277 4.495645 -6.7927165 -6.843034 -3.2561784 0.70636714 -4.736078 -0.86095923 -3.4627032 6.181015 0.34445706 1.7774098 -6.0233445 7.419526 -2.1839666 -4.5545716 -4.9341965 0.61567223 1.4083904 1.6402333 9.490495 -3.0377445 -3.437098 7.1768866 -4.538061 -5.6457148 -1.1526774 -2.9583805 -1.8281096 8.602716 3.048272 0.5989997 -0.18044864 6.0569143 5.817631 7.3603244 3.1601424 5.1668215 -0.81041574 2.3334162 -8.10563 5.1609645 -0.30843833 3.4590056 5.3609743	18-methylicosan-1-ol is a long-chain primary fatty alcohol that is icosan-1-ol substituted by a methyl group at position 18. It derives from an icosan-1-ol.
490	-0.08577171 3.3534622 -0.7242095 0.7180594 -0.88899815 -2.2977014 1.3233552 2.3797927 -0.34782827 2.395481 2.727956 -1.5222049 -0.044587404 1.6784748 0.10223435 -0.701835 1.4933513 0.2979704 -4.3071494 2.4096284 -2.1804655 -2.2503712 -2.8942556 -0.5750117 -2.8267536 0.82403594 -0.1219064 2.22205 -0.5530834 -1.3920553 -1.1253281 -0.0968889 0.9600702 1.838948 3.3319504 2.0561874 1.0131438 1.5887388 0.17861794 0.11939944 -1.3281443 -0.35464895 -0.83727694 -0.908801 -2.826935 1.9458306 2.234473 -1.0030802 -0.8540406 -0.23008569 2.4379935 -0.42098317 1.3401518 0.8248716 2.0472424 -0.1661065 -0.92237395 -0.7281989 -1.6354394 -1.1642574 0.1606287 -0.8492847 1.7906651 2.9525063 -1.0622598 1.3796707 0.23080221 0.5727896 1.8868167 -1.035994 0.78022337 1.8350939 -2.8253274 1.305256 0.28262818 0.25700128 -1.8155677 1.3966613 0.25540787 1.1535127 -0.88074934 -1.6079376 0.020625621 0.32704097 -0.8810463 -0.69964933 1.5989727 0.18800256 1.4879452 -0.7470889 -0.6812653 0.32020122 1.3066771 -0.098556615 -1.2066027 -0.07868889 2.360482 -1.4437599 1.5040537 -0.5526127 2.2166648 1.3169278 -2.1558638 -1.0414916 -1.1698935 -0.8082942 0.22895707 0.45485094 1.5378941 1.7245262 -2.6092696 -1.2487268 -1.4128835 -0.18705687 0.7463049 -0.0427327 -0.41102862 0.006904413 0.6115804 1.4016731 1.570465 0.85837746 -3.4443269 -0.22216664 0.2511106 -2.225054 2.8444924 2.1042058 -0.88088727 1.5291219 1.8793285 0.5014898 -2.5190277 1.3718302 2.8148057 -0.58985955 2.7722719 -0.5515785 3.6030273 1.5856655 0.25370723 0.4916511 -0.08674018 2.075933 2.915681 -2.570845 -1.0748534 3.727157 -2.3401425 0.75708014 2.697528 -0.053992316 -3.9157953 -0.4356676 -0.51432586 1.4837531 2.9857523 1.9532695 2.4001985 -1.3436068 -1.5750306 1.6896334 -2.4529781 -0.13840008 1.0762296 -1.9340053 3.109235 1.2547444 -2.0074797 -0.451685 0.90088916 2.2452161 1.4357178 -0.58199537 -0.55637413 -0.8309374 3.610033 0.5709354 0.65179896 -0.29658794 -0.55602586 -0.83649445 -1.7341671 -0.11575777 1.6329612 0.10848577 0.2746346 -0.39222565 0.3886209 -1.0948504 1.9211594 3.1732683 1.7055774 -0.91947097 -0.5242345 1.9404573 1.944984 0.05216654 -1.0548271 -0.15852939 -2.3730814 -1.4862354 2.6864243 1.5774776 1.4016725 1.0901926 -0.17530623 0.7730406 1.6792998 2.2243147 0.40670654 1.3481315 0.7077372 -0.8473414 0.56176275 -1.0205281 -0.41510203 1.3861467 2.5668695 -0.099402376 -1.6559342 -0.20745632 -0.60771704 1.7302377 -1.3158284 -0.682819 -1.066406 0.013803527 -1.3049381 -0.4347416 -0.018533885 1.1921141 -0.84089184 0.82937324 -0.68240184 -0.60519695 1.1546336 -1.5464731 -0.88438815 -0.74222887 -0.3416536 -0.40151513 -0.38144544 -0.51226634 1.3811511 -0.46805233 -1.1887802 0.041457176 -0.2680248 0.42980695 1.2867037 0.19114688 0.9683319 1.4799428 0.6821767 -0.029889762 0.6291958 -2.3892512 -0.40423906 0.66884017 -0.17074895 -0.8563724 -0.6661122 -1.0617975 0.5206513 -0.35509527 2.407169 -1.2456558 1.3726227 -0.63439846 -0.8372532 1.0874088 0.9372447 -1.9463717 1.7606348 1.7006516 0.017026536 -1.8494201 0.3551935 -0.28850663 -0.2520906 -1.4054902 -2.3232346 0.05035681 1.7581954 -1.898027 0.5861857 -0.47121236 1.0296848 0.86025214 0.43247724 -2.2046783 0.841332 -0.92993 -0.07492986 -0.22815478 -1.1083034 1.0949074 1.6178297 0.87483406	Phosphonoacetaldehyde is a phosphonic acid consisting of acetaldehyde with the phospho group at the 2-position. It has a role as a mouse metabolite. It derives from a phosphonic acid and an acetaldehyde. It is a conjugate acid of a phosphonoacetaldehyde(1-).
5322095	8.970499 16.420433 6.1701393 -17.776922 -0.3753274 -12.262135 -13.026084 10.23587 -18.448446 14.262263 23.298157 -16.364376 9.911376 -4.6148844 -1.1228684 -10.486128 6.3355613 18.349154 -26.061317 -0.14628738 -6.623689 -4.083855 3.5703628 -28.908564 -9.6723385 15.51683 2.477696 27.377909 -15.438286 -15.6342125 1.7722197 -14.376699 -7.4144087 12.976923 26.447252 16.336596 -7.4570584 30.947178 -2.7577777 16.805296 -0.26532012 -23.421843 -3.9490628 -8.220798 -24.82866 3.6177285 -4.338625 8.606668 -5.410707 14.151513 20.934414 12.815903 17.779442 15.049738 9.8525715 -18.444038 0.1972259 -1.7259575 0.67039955 -9.458367 -2.7420273 -26.782574 -1.1257502 33.574623 12.555379 3.4902878 2.1274633 -3.7997532 14.824819 -13.599383 4.5121436 -4.485623 -13.464632 11.537332 -5.444021 5.383665 -7.163691 20.271713 8.884782 5.978593 -15.050637 -0.30523145 3.7305963 23.352188 5.6218944 -0.56763154 3.6075082 5.9707856 31.651644 -21.3755 7.420681 13.06869 19.77962 -4.937797 -2.211524 -3.8219342 3.9666896 -0.0629062 12.998218 14.824699 12.585008 8.010587 -13.69687 -2.6391997 -24.500233 14.32591 2.7262657 0.10734431 10.593766 22.634022 -11.506817 9.154138 -26.938673 -8.061118 -1.352676 4.060057 -13.26147 14.8375435 17.387817 23.797934 34.0587 4.863622 -2.2672715 -0.659982 17.706299 -46.51156 21.932451 33.298126 -2.965009 24.47888 29.51274 -20.0429 -10.8979 10.383776 21.266535 -8.613995 9.315069 5.8431716 32.901047 7.001813 -14.341118 1.8064561 2.6441112 11.251368 25.992466 -42.110634 -11.228099 27.160511 -23.179743 0.50968945 2.419487 -1.5938902 -22.41799 6.8271513 -10.277441 7.8041825 9.058046 26.223305 40.89728 -6.5542097 -30.871944 10.701633 -10.094327 -17.789495 22.360277 2.6145327 11.5104065 27.140633 -13.568572 19.123613 9.284554 21.574362 -4.1605964 7.3582826 -4.576428 1.7065248 34.37371 10.814186 -27.382181 -25.00904 2.9775255 5.650858 -12.065029 2.7428663 19.187048 10.451999 -7.8084283 0.28653815 12.748671 21.016188 3.6616216 33.937973 -2.0446234 -3.2677295 3.572296 6.9516377 10.956721 16.376518 14.420841 7.191604 -11.968869 1.2386764 7.930094 5.2159877 6.889389 -16.626104 2.5993571 -4.3533583 3.556626 -0.39934427 -13.515357 2.0909493 17.132725 -26.381235 5.059622 -6.4836507 -7.94662 -12.524327 23.163645 -9.557474 -9.936208 23.064806 -17.024612 12.957573 -47.755295 11.206494 -17.226208 -0.77231735 -15.509575 16.231426 9.143405 5.734572 -9.186443 -16.156553 5.6596675 2.8753445 31.571747 -4.4223366 -16.998703 -7.2103996 -4.9863105 -4.761656 7.8834605 -6.680974 3.4657912 10.690072 1.5593209 -2.4875963 -10.747868 28.287144 19.590393 -1.0373905 -3.7389362 2.95406 8.603932 -11.409326 21.951958 -15.495708 -19.574312 -12.733947 9.274781 -14.84636 -5.6753597 -12.071116 13.110441 2.2148669 6.992735 -13.585596 21.22347 -8.734387 -14.129514 -9.048999 2.7977164 7.4629135 -0.7576214 34.331882 -7.9244375 -5.5664964 21.390787 -11.896143 -16.640974 7.083675 -10.039269 -1.532111 21.932993 18.165741 5.342 -11.811313 17.931427 18.520538 18.791342 6.829371 16.22795 -1.8535693 12.966309 -11.326927 12.530648 0.691283 5.809121 10.170927	1,2,3-trilinoleoylglycerol is a triglyceride formed by acylation of the three hydroxy groups of glycerol with linoleic acid. It has a role as a mouse metabolite. It is a triglyceride, a TG(18:2/18:2/18:2) and a linoleoyl containing 1,2,3-triacyl-sn-glycerol. It derives from a linoleic acid.
5459905	-0.8457625 3.5684211 -0.7628782 -2.6576104 -0.14494231 -4.168923 -2.526375 3.1721752 -2.6590354 1.8199575 4.1419187 -1.5210783 0.4285307 1.4645061 1.3557243 -2.2384198 1.5320483 -0.30526686 -4.5617375 2.4928708 -3.4448652 -3.0788865 -0.89031917 -3.5981972 -0.08280337 -1.1838284 1.3225192 2.7139254 -0.57467896 -3.682714 -1.4707963 -2.631057 1.0347189 2.044018 1.8310151 4.6856008 2.390773 1.9586244 0.23387912 2.7533906 -2.6718426 0.5073814 1.5687493 -1.0505775 -1.698033 0.42052332 3.670226 -1.7724141 -2.2243645 1.6531669 5.6573644 0.45456797 2.5273752 1.8221768 0.021357626 -0.44310144 -1.2604351 -2.3098602 -3.2474952 0.8003936 0.964447 0.8686158 0.09500149 0.2233125 -2.1868694 3.734057 0.6549076 1.3986485 -0.17757615 -0.3897895 0.9903015 2.1478858 -2.8429296 -0.22647898 -2.977466 0.09321977 -3.244806 1.3618858 2.337318 4.3557906 -1.0022136 -3.3131132 0.82732034 0.7128794 -0.5439327 -2.139842 -1.5275596 -0.82684743 1.7790518 0.46666265 -1.5274142 -1.626134 -0.3864417 2.594874 -0.85879713 0.2658975 0.78994614 -0.87677515 -3.9734309 -0.6533254 -0.028796688 -1.7738568 -2.623772 -1.8524424 1.0183644 -0.77324224 -0.77330065 -3.127775 1.0738063 -0.011103779 -2.39629 -2.7023172 -3.0059948 -0.93775195 2.5526001 -1.7968535 2.306322 1.6388174 0.7923064 2.6614301 2.0715985 -1.7453033 -2.0572536 -1.95184 3.6321156 -3.4716105 4.0576067 2.299374 -0.39572528 -0.42519814 3.4610848 0.80891955 -4.6678057 3.0638616 1.9575014 1.3972176 -1.1104678 -4.6643267 2.245407 3.2058055 0.7554095 -1.3283118 -0.9492266 2.8160174 5.153712 -3.3285778 -0.4128517 2.1952677 -2.2650928 -0.2321136 4.0975895 -2.2202635 -5.460002 0.31311548 0.45093971 -0.86243004 2.4560628 -1.7070148 0.5626238 -3.8046148 -2.6096978 0.2712243 -2.0893385 -0.4688082 3.1647334 -2.5929344 4.9371104 2.4863012 -3.4362955 -2.4337778 -0.62453604 -0.29732692 3.811052 -0.3611533 2.003361 -1.9933058 2.5367675 0.7656193 -1.5776178 -1.592451 4.484966 -0.6985938 -2.6101103 0.27325833 0.49821645 -1.0591335 -4.11748 0.88840663 -0.6884493 -0.15886298 4.1814966 -0.24345118 0.4288829 -0.5587681 -3.8135684 -0.63146716 2.2616694 0.015209466 -0.34687003 -0.5945733 -2.1863046 -4.666369 1.0545735 3.470306 -0.25227413 0.7193768 1.6829028 -0.20833105 4.1963825 2.1896846 -1.2615516 2.8932266 1.1204883 0.5126352 2.8434184 -0.5887471 -1.9387927 -0.36693725 0.05092606 -1.7784517 0.93290436 -1.2283369 -4.3755546 -0.46713334 -3.6124752 1.0125886 2.7882504 -0.62737405 -0.84492904 -1.2459065 -0.45849705 4.280375 -0.45203656 -0.5149733 -0.6430486 -0.68056804 -0.9632044 -2.0017915 0.19578427 -0.052857265 0.33010027 -1.8025349 -1.3332207 -0.51860476 0.585189 -1.4560018 1.1635724 1.3522164 -2.8587005 1.9916756 2.2581787 3.0464003 2.506109 -0.089261085 -2.4356365 -0.57584226 3.099275 -2.543462 1.7718441 -2.4734237 -0.41695195 -1.6468331 -2.6530643 -0.6489682 -3.4115982 -0.6887562 0.07897088 2.0234926 2.2627587 2.2830987 1.7033569 -0.5485139 2.5506947 4.8255506 3.4839582 -2.465083 3.2817342 2.650084 0.46446136 0.20137188 -4.5550075 -2.8886778 -2.4617355 3.0392728 2.5594838 -1.2430081 2.5401764 -0.76067746 1.7062603 -0.12425567 2.9638715 -0.0054037273 2.5104141 -1.5111449 0.3423065 -1.9214835 0.04279518 0.87089497 0.704665 2.270658	N-formylanthranilate is an amidobenzoate consisting of anthranilate carrying an N-formyl group. It has a role as a human metabolite. It derives from an anthranilate. It is a conjugate base of a N-formylanthranilic acid.
11380214	0.9071978 3.4915223 -1.299051 -1.4480901 -3.9063375 -4.7645264 -3.325151 -1.1058404 3.92173 3.8542044 0.8428717 -2.9006608 -3.1031249 8.951765 2.5105062 1.0234972 5.442471 -3.6576343 -9.769834 4.459486 -3.468112 -9.339492 -5.968379 -0.8056845 -5.510931 2.6071918 1.0812432 8.373088 0.3957354 -4.52981 2.218228 -1.7491906 -0.58764625 5.69839 9.581191 0.56972885 -0.9111869 2.6769462 -4.310262 -0.6489258 -4.218938 3.282538 5.9255476 -1.6718885 -1.934239 -3.383903 1.4581699 0.87309736 -0.24806677 7.8007274 5.2452717 -3.8473372 5.272035 -0.38061202 4.219005 3.221285 -1.1707968 5.0139995 -1.0211536 -0.67067754 4.745435 -5.7851553 -0.6041434 8.539459 -3.436158 -2.2680736 2.5709624 4.5094657 -0.52319545 -4.352547 -1.7063931 3.8055842 -6.3588324 -1.5077238 2.2699285 -2.3231146 -4.0365157 7.4080257 2.9673805 4.0092735 -2.2304153 -1.127972 0.870067 3.9408562 1.6144177 -3.3991833 4.273372 -3.1951616 7.962025 -2.9203002 -0.14167434 -1.1646631 -0.8035084 0.96039236 -1.2740258 3.5219433 2.290874 3.9605255 -2.8934474 -2.8488948 2.7418406 -5.752499 -5.9303265 -0.1438271 6.300723 2.0661836 -2.1355274 -1.6348469 -0.7230145 1.9305431 -3.9356992 0.8262664 0.50088274 -1.5010346 7.180455 -4.856384 -0.373409 1.1438392 4.912041 5.1236672 2.5563736 1.3736451 -3.2553527 -0.6122979 4.2926903 -9.882356 7.3527102 3.7862675 -4.7736444 5.8102813 2.6518922 2.859127 -8.74031 4.434421 10.15736 1.9009442 2.4351983 0.9727304 7.528722 7.4051056 -3.463595 -0.43889755 -1.828901 1.6094083 5.618031 -5.98089 -4.5642533 4.909797 -6.259156 0.016618162 -0.35114586 -0.8578879 -8.477665 3.527797 2.709017 -1.377106 6.38064 4.5362444 5.6594615 -4.7848935 -5.824298 0.47386503 -3.4192808 -2.6017196 -2.8270133 0.39164397 9.504386 3.4381692 -5.6994276 -3.0353584 2.0390205 5.5556617 2.2379503 0.52879256 -2.9169054 -1.8309599 2.381905 7.412645 -1.009593 0.6050621 -3.2247934 1.8071017 -5.2379475 0.043672077 1.5047164 -1.5137281 -1.7072248 0.29518375 1.5600146 1.1470625 3.817029 3.7078707 1.4173557 -0.9465871 2.513359 1.1385204 3.2547174 0.02653119 2.0896244 2.6404526 1.8788671 -0.26896572 2.9375556 7.097729 0.914669 1.2336625 2.488457 -2.0449126 2.20824 3.9261668 2.9059412 -1.089261 -4.6981363 -3.2946074 -1.2323818 3.0056205 0.21615694 0.9336993 1.1341728 -2.0777967 1.1831369 -5.0616064 -1.8839538 3.00096 -2.4655957 -5.2670608 -2.7748983 1.9239153 1.1524948 2.5857198 2.5579045 1.6185765 3.4472096 -0.7389215 1.4635597 -0.763046 3.6457832 0.7605188 -2.421563 -5.9482427 -3.558041 0.57755965 -2.436168 1.3922719 1.2607896 -0.5226585 -1.2190282 0.33882555 -2.5105157 -4.5832167 2.1703653 1.9468511 -2.494407 3.2443767 2.321118 4.427151 2.1917462 -3.5358171 -1.179121 2.4441848 -5.196426 1.0616349 -2.5749013 0.17838421 -2.258261 -1.374269 3.1264555 -0.3820998 2.3074465 0.61915785 0.90407944 -1.8955986 -2.9706724 3.1450322 5.6350307 1.01508 1.3707404 0.9913866 0.6152799 -0.18899477 -5.3635235 -1.1291256 -0.62790924 3.1568048 3.728837 -5.78992 -7.1273203 -1.0447651 5.6971784 3.3874645 1.877029 -3.1587548 11.459492 -1.4667091 -3.3342001 -11.301317 1.0596073 -2.5131435 1.2007816 3.9019923	(1R,2R,4S,5S,6R,7S)4,5-epoxygermacra-9Z-en-1,2,6-triol is a germacrane sesquiterpenoid that is 4,5-epoxygermacra-9Z-ene substituted by hydroxy groups at positions 1, 2 and 6. Isolated from Santolina insularis, it exhibits cytotoxicity against human colon carcinoma cell line. It has a role as a metabolite and an antineoplastic agent. It is a germacrane sesquiterpenoid, a triol and an epoxide.
118797941	-4.489785 7.6390347 -3.5667226 -2.206956 2.9249701 -7.0954914 -12.1763735 3.7265415 -4.8445487 5.8567805 8.064177 -5.8461657 -0.44244114 10.839387 2.042868 -1.5012109 7.4001927 -0.93105453 -14.42465 6.63481 -11.997411 -1.8081934 0.62434447 -8.361699 -3.0212486 -0.021830738 1.5615826 9.164474 -1.2996022 -4.60854 -1.9905677 -0.8723127 6.246205 7.1144586 -1.3658578 4.179951 10.307978 3.2302935 -2.4069843 -0.07327964 -6.4710026 2.8446975 2.7011294 -4.498524 -6.667933 -6.0913887 10.140712 -5.7198243 0.17741686 2.0475144 8.199379 3.2241294 8.056642 0.77724457 -2.2209816 1.6229515 -3.1199138 -7.208314 -7.5712767 -2.649928 1.8220844 0.8990364 1.0239733 2.0410252 -1.2738092 1.6390154 1.84184 1.8772879 2.0001364 2.879294 -3.6643286 6.2087126 -2.222185 1.8581724 -2.809573 -2.6853054 -4.678356 6.4769444 10.949095 5.841004 5.3434205 -3.8646011 1.8276521 -0.30807677 1.113432 -4.347956 3.5894809 -1.5588887 12.764395 -2.0161479 -6.614929 -10.153117 0.5742656 2.0614717 -0.98563504 1.83139 2.4912376 1.0276394 -7.583452 1.2321006 -0.9754099 -3.613096 -3.778598 -2.1930883 2.930707 3.5388198 0.9533961 -3.1498296 1.9551563 4.260587 -6.2346787 -4.6663575 -3.5581884 -4.759793 6.202696 -6.9913855 0.7189698 2.79069 2.1219041 6.610608 4.7394247 -4.796108 -9.141375 -2.8783681 8.52905 -10.932914 10.941628 9.319832 1.512025 6.1334324 8.14461 -0.83821183 -13.605142 6.661085 11.869739 6.431369 -1.950464 -7.5515094 2.909062 8.255006 -1.7411413 0.85811156 3.7060103 9.994942 13.926986 -13.185367 -3.5666168 5.9019737 -12.345143 2.474339 10.476145 -7.9740515 -13.008186 4.848154 -3.638237 -2.5145564 7.5543537 2.4907537 2.5191681 -10.197769 -2.5030596 -1.2267311 -7.1678257 -3.9002602 3.032373 -5.978096 16.598185 3.5979133 -6.8941207 -6.4835973 -3.6622698 -1.9012482 13.142326 -1.5457182 8.044836 -9.130166 7.578872 1.3636987 -6.552055 1.5669096 11.670179 0.28537408 -6.2071934 -3.4026892 9.62084 -0.25092745 -9.968459 3.1760018 -0.11531777 1.8626077 15.165303 -0.48250553 0.00035354868 -5.8573036 -4.981212 -3.2077081 3.7008119 -2.1933918 -2.9790962 2.2621155 4.406815 -10.171535 2.4756997 5.352453 -0.9279783 4.672292 -1.4584274 -3.5487657 10.43242 6.08622 -1.1426337 8.168869 2.7949317 3.8789668 7.225942 4.859067 -4.5568843 5.938142 -5.729578 -4.1643744 6.5505905 -12.61322 -10.508989 -6.9065466 -9.607205 -1.792929 6.000366 -2.4074962 2.0174537 -3.7714455 3.3902166 14.776033 3.4182396 -3.0657396 -2.9474764 3.2806208 -3.4573317 3.5709224 2.828351 -1.5375139 1.5001087 -7.0074983 -6.417122 3.6450884 1.1724707 -1.785624 8.199278 2.8221323 -9.112409 1.3397163 6.0487704 11.82921 9.279745 -0.92939776 -10.737945 2.0282724 6.6889644 -9.956897 0.18403146 -7.111545 -3.4823267 -2.0624044 -7.2545424 3.5181708 -10.051703 -4.1328497 -2.2068377 1.2520432 2.698913 5.4610033 4.6535354 -3.172309 5.0402336 9.921671 18.42262 -7.62015 3.8139567 5.077085 -1.5326276 -0.7583425 -13.092045 -7.0927024 -9.705681 10.281261 7.2156672 -5.0059714 0.79624844 -5.651934 5.074083 1.1501757 5.459414 2.7735176 10.954447 -4.208562 4.156857 -9.502711 2.0430036 4.255204 1.4777544 6.330341	Tarocin A2 is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-ylmethyl)carbamoyl, methyl and 3-(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of (trifluoromethyl)benzenes, a carbamate ester, a dicarboximide, a member of isoquinolines, an oxazolidinone and a N-acylurea. It derives from an oxazolidin-2-one.
91972202	-18.703056 46.93773 22.853931 -12.078951 -8.7433815 -118.59118 11.558637 -2.7454498 62.74695 27.886957 8.085571 -28.81361 -51.332615 25.61489 25.34126 -10.852424 33.70665 -50.10818 -136.9708 70.96064 -37.465305 -100.79908 -70.65229 -34.872925 -46.48246 15.606754 26.216686 43.12915 6.6127753 -44.35461 18.59522 -24.941113 11.749989 57.716957 94.27121 10.176143 -32.126686 65.212814 8.519002 4.1382637 -63.83014 32.66575 -0.42474657 1.8523774 -23.783363 -1.4952718 -6.6143866 46.33365 -18.810236 120.712006 52.020294 -17.610022 59.730114 20.136034 85.44994 5.6103206 -14.882063 70.279 -21.371874 -17.940067 36.008434 -47.588932 14.008154 47.821056 -43.398605 -1.2741923 39.989746 19.845423 0.032402188 -39.15764 4.7068024 29.13282 -72.91946 19.92811 -3.2663343 -33.975815 -99.17611 63.805004 2.8248143 21.324944 -65.71359 -47.85023 -31.425098 22.581154 40.84346 -25.781464 50.623558 20.748367 57.806854 -13.4392605 -6.2076206 -2.2297163 -2.2984781 31.548153 -13.792762 -10.172557 52.669117 11.131864 -10.694498 -24.410778 63.05656 -8.106689 -84.85223 -13.957172 49.077553 16.682152 -21.331306 9.408567 6.7264495 41.946014 -45.1167 27.401886 11.198003 -9.346722 89.81089 -56.195526 -28.293903 38.611855 62.32321 49.529987 46.48114 23.702814 -68.34189 -22.290455 49.582417 -109.63865 96.09917 60.89697 -70.13339 51.218124 2.498743 36.725033 -91.802216 102.36375 128.63083 16.871338 21.388794 -18.127342 113.52996 79.72141 -46.066727 -6.0707335 17.119629 35.215042 130.0763 -66.08584 -44.331795 99.89583 -68.61525 9.79765 37.208725 31.234306 -66.626396 27.263416 12.557447 30.93775 112.471054 66.64407 119.67239 -28.405226 -112.54022 -3.1827307 -58.261024 -5.7775865 29.778067 -19.515266 163.5676 44.73144 -74.164536 4.75244 45.325283 65.75504 55.635475 -16.074366 -24.023571 2.678688 100.5746 92.291595 -26.78097 -19.81201 -58.35857 6.377602 -64.61319 14.532477 12.141037 -11.498899 9.40662 -37.96186 29.54033 -0.29524446 48.07098 35.90988 21.482145 29.825802 9.8772135 44.35646 25.10014 9.931056 18.186758 11.842794 -0.8581168 -3.6214323 34.67147 80.19017 33.379402 -8.479689 -1.1698952 -2.0885284 0.443885 45.441883 21.03099 -16.332747 -41.30253 -19.084139 -20.45842 51.205 -21.536364 -5.8482122 36.988808 -27.43134 -7.5115933 6.6674914 -13.414018 63.614273 -40.810566 -49.97745 -56.444843 34.105885 13.5019655 41.878822 1.8461714 18.54456 8.04421 1.4437096 -2.324686 4.8441076 57.208622 -1.3707107 -90.123436 -47.629677 -8.60221 -0.9570147 -2.3950524 -19.183329 51.692734 5.727377 4.0882163 -38.53618 -22.908218 -7.8881083 31.144085 21.696426 -33.841896 36.66584 30.56358 42.284664 7.327177 -81.2718 -32.855972 21.03648 -37.3426 -43.92561 14.258249 -8.437598 12.997226 -23.139929 42.709 35.518646 67.32997 -25.14104 9.89547 7.0424633 1.4878749 10.511502 92.36319 82.71076 -16.912334 -40.15907 39.121925 38.67529 -4.9406734 -5.790869 18.186327 6.113073 61.196808 -52.70979 -35.96116 -14.254014 72.1041 14.77938 45.753174 -49.544437 112.50508 -18.994495 19.164513 -103.9905 -21.162592 -24.025558 55.86875 31.12786	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a tetradecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide unit [linked (1->3)]. It is an amino oligosaccharide and a glucosamine oligosaccharide.
23682805	9.449192 5.3340063 0.5703535 -6.242322 -12.347769 -9.809625 -5.952762 0.093967386 -0.85476184 13.234061 16.807291 -6.2879934 4.315185 9.952236 4.589209 -5.596739 18.449026 -1.910484 -15.126592 5.439114 -3.496584 -14.771118 -6.582527 -6.3986325 -12.878572 -0.64143616 6.588531 23.48544 -4.3716693 -9.726365 -1.0990753 0.054365475 -0.8508744 10.071192 16.399908 4.935512 2.9465892 4.31935 -0.34189567 4.5051417 -1.7520275 5.607411 11.398094 -7.0064483 -2.9357624 0.96210974 3.0451522 -2.2658818 -3.5250275 2.980719 12.321455 -3.7652304 5.7841296 4.918481 4.0507174 10.462888 -3.1988165 5.2913313 -0.90769154 -3.5046837 10.003257 -6.7620697 -2.7711246 14.670888 -7.2491765 0.27791864 6.9376802 4.0958967 6.745426 -6.5056777 0.79700375 5.283857 -15.834189 -1.0561359 0.8038833 -4.769362 -10.71926 11.183111 7.4361715 7.4141746 -6.906102 -3.16046 -1.8960432 12.288044 4.53628 -7.3532352 -2.5127048 -4.7506485 12.46651 -3.8517807 2.7200766 -1.6669158 -0.65902853 6.9529734 -3.5896375 5.7950068 3.7328086 3.0303 -5.8977375 -2.9519448 5.253047 -11.530419 -7.126283 -1.016835 1.7669736 6.096365 -9.332287 -9.237594 0.19066463 11.447433 -8.9858055 2.6198297 -6.40679 -6.805449 6.409446 -5.305115 -2.5816267 3.3475718 7.1909523 12.204774 5.9223123 0.09859273 3.7063806 -4.313727 9.296554 -17.371614 14.581338 8.943686 -4.290896 12.287853 3.0013769 -1.186187 -15.736283 5.345324 11.274716 2.9635773 2.731946 3.3726878 17.738802 12.471438 -6.8272543 -1.8334367 0.44860905 9.259827 8.165629 -19.681215 -10.010494 8.530336 -4.7486835 -2.4142451 -7.6094847 -2.8421605 -13.000682 5.5291677 8.056448 -3.109207 2.0480866 7.325919 12.53635 -7.1490173 -11.1502 7.7164073 -3.6296828 -7.5321407 -8.468682 -0.42510518 12.72999 11.516211 -12.070698 -3.8170252 2.4900386 15.050157 0.19550169 5.564395 -3.4900534 -4.0283165 6.209896 12.647442 -3.066546 0.8109568 2.1966772 0.17947406 -13.906457 0.53221005 2.3034415 -1.4329982 -12.411907 2.9862318 0.23315693 2.0882251 9.951497 9.237915 8.493175 -6.860738 7.523816 6.0327764 14.707055 -4.612838 4.03531 5.427055 0.8385013 1.257984 5.038218 10.056903 -1.4661462 2.5014515 7.613697 -2.888731 8.283015 3.365757 0.7319827 1.6462317 -1.8646023 -7.15775 7.850613 1.6248349 -0.8909367 -6.2005444 4.29441 6.2445 6.3169503 1.0732232 -9.543024 2.356213 -5.6443095 -3.9278507 -2.7982926 5.0859346 1.1079848 8.148328 2.3726344 6.0849924 2.109472 -4.9298716 1.803753 0.9736091 2.7924962 -4.719223 -6.717853 -13.949828 -3.54912 2.4965968 -4.840621 -1.7881154 -4.3916316 1.2222986 -2.2035615 6.7382216 -7.3492084 -1.5777481 4.6681805 6.3258452 -2.2692003 1.8121692 -1.7570572 4.005342 6.7687373 -4.4055467 2.6147141 -1.3540155 -5.473129 -1.6405861 -7.5432963 -2.9349089 -7.549586 -0.09041472 6.6922913 1.9822785 8.879499 -4.341857 -0.6846264 -4.168494 1.2694149 15.242348 3.489243 0.45587358 -2.8174977 5.0962954 -1.6840549 -4.9445887 -18.180988 3.3041003 -5.0466366 0.24577364 1.0111282 -4.274868 -8.672137 -1.2273067 12.154979 8.520366 12.058451 -0.066160835 14.04608 0.54413944 -6.171817 -15.612518 0.59657806 1.0738328 6.7361894 6.8136325	Sodium globostellatate A is an organic sodium salt that is the monosodium of globostellatic acid A. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate A(1-).
5281707	-1.7634917 2.4600675 -1.9340494 -2.115125 0.7677658 -7.5260806 -5.99833 4.7703805 -1.036091 1.5805851 6.9430866 -8.367268 -0.54797536 11.629509 6.753522 -2.8731549 6.126452 0.3162218 -11.3707485 3.7352843 -4.523837 -5.809671 0.22141913 -5.180853 2.9426422 -0.43654457 -1.4443297 6.8463497 -3.1551032 -2.8702502 -1.8364387 -1.9840933 4.8024206 2.6921272 0.42749625 3.5036545 1.215885 2.4440665 1.4901623 -1.3354101 -0.69899523 0.94730103 -0.34522375 -6.9021626 2.437183 -0.9635512 8.170181 -2.9873273 1.6972854 6.509807 5.1672225 0.25223312 2.8076982 4.6888814 -2.5287056 1.4078182 -6.525837 -5.967216 -3.1659946 -0.5906246 -2.964273 -1.712831 -1.6666044 0.021811396 -1.0041654 0.38513273 0.6113974 2.591211 -0.8662931 3.2230844 2.7674818 -2.0234897 -0.01763057 1.0720783 -2.8033853 -4.3099623 -6.0380206 10.87384 7.528794 7.2550387 1.4174836 -4.7869415 0.8734798 0.012982376 -0.12756252 -0.09713397 -0.002812326 -1.7894132 8.237374 -3.4266543 -0.4111027 -7.154165 -1.5825406 -0.6342289 1.4857768 0.011907738 0.34254855 0.75856113 -5.709184 0.53659517 -2.4490316 -6.7048326 -6.889141 -1.8469679 5.372655 1.9380207 1.1441997 -3.9171314 3.3655646 -2.4306498 -5.4284196 -0.9264945 -2.2694046 -0.02475281 8.262871 -4.7774324 1.4779046 -2.091065 3.2467349 8.670675 4.189916 0.4784995 -5.909599 -3.5468428 7.965788 -6.2823286 3.8182294 6.2140055 -3.835695 2.128096 3.34257 1.9131604 -6.689422 1.3167297 10.001092 4.724637 -2.7590647 -5.421854 1.681632 8.021079 -2.4643345 -3.077834 -0.9738498 7.134528 10.5075445 -4.1484814 0.029114574 1.1257079 -6.96686 -1.5072633 8.692726 -3.0241969 -12.978626 2.6371331 -3.9578128 1.172244 4.7276907 0.9078963 -0.48860198 -8.352767 -1.1289879 0.3277802 -1.3261847 -5.0384912 9.547726 -2.6653495 9.993034 4.140715 -2.6746726 -4.941733 -0.3011227 2.9158773 6.4587393 -2.441375 1.5556053 -0.89412355 4.1882653 -1.0208195 -3.6629248 3.114034 5.5098166 -2.3443923 -8.003591 -2.6162324 2.7941153 -0.6762358 -6.079516 3.1702113 -0.13539144 0.97309697 6.969329 -2.252317 -1.0192146 0.775535 -6.7501307 -1.8383694 3.9147909 -1.3523892 -3.3075 -2.748888 1.1773748 -8.726575 1.137942 3.2238789 -1.242837 -0.3245437 -0.6036211 -2.4661036 5.542329 1.7705696 -2.559607 6.0137553 0.54370964 0.14784333 3.7531679 2.1880348 -0.8060481 4.541656 -3.3251748 -3.748201 0.84984756 -8.894392 -5.761947 -4.869031 -5.17027 -0.82936716 8.108225 -3.4265954 2.3168693 -5.1148467 4.3779144 9.307891 3.9288619 -1.1846528 -4.833459 -1.324007 -1.5860386 2.2499216 -0.1794728 -2.9226289 2.0059946 -6.6614075 -5.9741817 -0.17840655 1.8661323 -1.6774914 3.9605832 0.19580205 -4.446996 1.4261448 2.049991 5.439412 3.9697285 0.05073233 -4.3688655 -0.96971726 3.711266 -4.210049 1.0596178 -9.1014185 0.77243257 -4.3259387 -4.8603163 6.4724 -7.9088244 -0.22073574 -2.4246724 0.05024019 1.2299376 5.9367423 4.6700435 -3.4718168 -0.65797794 10.536089 10.718071 -1.9003198 4.3224716 6.101724 1.1808118 -1.2173885 -8.492023 -7.047044 -4.43286 7.3038177 4.275202 -4.1307435 2.9551272 0.1797468 7.7302732 1.98681 1.1404991 0.90517896 6.940365 -2.4122891 2.234382 -3.4354036 2.2543817 -2.0757027 1.8621246 2.7811372	Coumestrol is a member of the class of coumestans that is coumestan with hydroxy substituents at positions 3 and 9. It has a role as an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a member of coumestans, a delta-lactone and a polyphenol. It derives from a coumestan.
129011068	5.6308193 8.859213 3.2175343 -6.894906 2.398824 -7.2115693 -4.206669 7.087564 -4.866524 4.9163446 9.600305 -8.140259 0.8293041 -1.4469261 -1.109342 -4.709403 -1.7788628 6.4752536 -11.677168 0.6067958 -7.6638556 -4.703511 -1.6200237 -12.979096 -5.858398 7.480415 -0.037022606 9.475344 -6.815136 -6.409853 0.09350251 -5.04662 -2.5989118 5.901332 9.788775 6.982355 -3.6764863 14.571176 -3.1715765 5.2078514 -3.6506407 -8.978679 -2.2848856 -4.189735 -10.319432 1.8066567 -0.8230476 2.5174136 -1.7733016 4.7449784 10.688202 3.7166705 7.737282 5.827562 6.549391 -8.660186 1.5804408 -1.4649957 -1.5551571 -4.8395786 -0.25318104 -12.400498 1.8956982 14.010008 7.8224306 0.8367837 0.9382889 -3.0766175 5.2715664 -3.438723 0.64909714 -0.90046966 -6.2310643 6.079527 -2.6670482 2.1146746 -3.9594338 7.50573 2.6399775 1.9483322 -6.31574 -2.664652 1.0933316 6.0886283 1.0431789 -1.013927 6.648325 4.9963408 14.611616 -6.2559447 2.0424452 5.446843 6.554031 -3.553211 -1.6906664 0.54296887 4.197986 -1.024806 7.2290034 7.68316 7.743428 5.6732497 -6.0665402 -2.0066636 -10.2366705 3.9150524 1.6463029 1.0222721 5.3174767 10.35551 -6.786434 3.2866151 -9.494099 -1.6170975 3.6929615 1.2505429 -4.931817 2.2396386 8.22136 8.727176 15.115259 3.079347 -10.210258 -0.37465224 5.939907 -17.459738 9.400226 13.743643 0.83154625 8.561937 11.770802 -7.2719364 -5.421573 5.143663 9.226331 -2.585858 6.375009 2.184655 14.628313 0.373368 -6.064058 0.68181264 0.0037935972 5.6982994 13.566541 -16.96603 -3.5215483 13.850791 -9.004467 1.3550327 4.2854905 0.7657421 -9.649865 1.4503895 -4.3339405 4.7893276 6.3204393 13.44617 16.172342 -0.95839846 -10.105382 3.9496853 -7.2241178 -8.061974 9.373779 0.08135128 7.2003384 8.71019 -6.9960217 8.000163 6.095467 11.118842 -0.6461173 -1.0250249 -3.106694 -0.9662571 16.291395 4.972445 -8.137325 -12.551687 -0.36012605 2.8093743 -6.0430255 -0.30809516 6.957844 4.383297 -1.2527915 0.30407393 6.49536 8.559641 1.9033349 15.622365 -2.3830538 -0.74823636 -1.6179155 2.034358 2.4192517 5.9674726 2.8842947 1.5926774 -8.450266 -1.3215632 4.8732615 4.6920977 4.0180206 -6.1927433 0.16671383 -0.7575075 1.9498808 2.1645358 -4.5321927 -1.3215331 4.670574 -8.952927 -1.6202939 -1.8503249 -4.8859987 -1.0838717 12.033625 -3.782269 -4.721711 5.1325097 -4.7418566 5.527289 -19.3874 0.022048978 -5.551879 -0.43932447 -6.4181395 6.801459 0.47575635 4.582988 -3.814363 -5.1121607 2.1727777 -1.4347546 13.521434 -1.5300888 -5.2766995 -1.2174723 0.14898065 -3.0722637 4.0627713 -5.0288496 7.0567884 4.774645 1.0168661 -1.9997934 -2.2811522 8.968887 5.9191394 -0.7723358 -0.0020956323 1.4955393 1.8853636 -3.0020924 6.0754094 -9.643293 -7.630032 -3.6078186 3.20985 -4.8959727 0.61675584 -5.4470434 7.4469533 -0.94005424 1.0099097 -7.0549355 8.457509 -4.3156343 -4.4708934 -2.2227092 2.2011685 -0.18628903 3.4693935 14.330501 -2.8836293 -7.628954 8.420264 -2.987519 -2.7674801 -2.5024977 -5.880037 -2.3279717 10.712692 3.3538988 2.0989735 -2.8818803 6.2051315 5.7169275 8.87086 3.5069058 7.0108027 -1.987163 5.3518558 -6.505303 2.3586237 1.3748808 4.5339065 6.229784	1-(1Z-octadecenyl)-sn-glycero-3-phosphate(2-) is a 1-(Z)-alk-1-enyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of any 1-(1Z-octadecenyl)-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phosphate.
135563728	2.7885635 7.904101 -2.86732 -2.23698 -3.1091578 -6.2528605 -8.8300085 -1.3111804 -3.0513294 1.5569319 5.4204736 -4.8026924 0.7826388 12.244846 0.9505292 0.12307353 8.486815 1.913913 -5.3609104 6.800791 -3.6088247 2.0241609 -3.936821 -6.9367466 -3.2632444 -3.1548924 0.52171206 10.936279 -1.9228455 -0.83581054 -1.1186395 -0.8249758 1.8884362 5.0620403 5.172212 0.5929395 1.8380433 3.1536365 -0.55722696 -1.6752346 -1.6549307 1.7632136 3.985424 -1.8301014 -0.13715121 -4.510078 4.122738 -4.1958303 0.84900475 0.8087044 6.3903933 -2.8744388 1.2536415 2.1394544 -3.2221289 0.13888182 -2.8548303 -3.112795 -5.307419 -0.8791282 -0.5078744 0.47998905 -4.8332887 6.540893 -1.0747514 1.0126221 -2.3053901 2.6165295 1.8297081 0.25918016 -0.3033226 4.6092176 -1.7684197 -2.5159373 1.2121681 -3.7437415 -5.8535933 11.168905 7.1841235 7.8171277 -1.0890424 -5.074713 -0.23864737 6.256505 0.2766208 -5.732696 0.07923892 -4.2514076 11.063834 -5.412929 -0.53939456 -3.3254874 -0.339433 2.1905303 -4.205668 4.288103 -3.5158005 -1.0988551 -5.218057 -0.49572006 0.686531 -8.196157 -8.475571 -2.8980687 4.8469653 3.0519814 -0.3679934 -6.8186893 -2.4583693 4.7063894 -1.5438892 -3.014228 -2.2415192 -1.167008 9.08622 -6.912826 -0.029636547 0.75697356 4.670139 5.628252 1.3238258 -0.32011396 -5.116234 -0.51657516 8.7981615 -9.668386 8.986758 4.213905 0.37694457 4.933051 5.3603587 -1.629582 -11.619419 4.931028 9.554895 2.690608 1.7781365 -0.72084934 3.2334454 7.533918 -2.8626332 -0.97134507 1.3558345 5.7732882 6.569116 -2.706981 -3.453797 5.104144 -4.198315 2.4778666 1.9838421 -1.1977726 -11.273469 1.9309092 0.022169702 -2.0466516 2.802487 2.2139778 3.8644218 -7.5372615 -6.187569 1.2636971 -5.5576725 -4.393737 -1.729739 -5.7615957 10.138018 4.7088547 -3.655008 -1.8653029 -4.508049 0.1305471 5.0762634 -0.5954242 1.5371844 -1.5959411 0.39918968 3.3771708 -1.8014326 3.1840122 5.9654975 1.272465 -4.8027782 -1.9659996 4.966838 -4.407622 -6.1551886 2.0700867 0.27109587 2.5811322 8.101563 0.86235374 3.3905897 -4.577882 -4.9343324 1.8584402 6.709594 -3.1424384 0.61065435 2.4859 5.1153355 -4.2021694 2.6388147 2.743828 3.532403 3.9451334 2.973403 -2.2264426 3.984112 4.692878 -0.05053059 3.6350489 0.7008861 -1.1232597 6.8643203 1.5018183 1.0133946 -2.7660582 -3.2909348 0.80164766 5.3185616 -7.47103 -3.1955044 -3.4801583 -6.386473 -2.2237782 2.730632 -4.889208 0.0027212016 -0.82162154 1.9584763 2.645759 4.479582 -0.8938729 0.70251596 1.7928846 -1.5731683 0.69323266 0.21185754 -2.0029984 -0.23539661 -7.4925737 -5.9088755 -0.38119805 -5.258488 -3.1620762 2.6399806 3.2504902 -3.459146 0.978858 5.0202055 4.1986365 3.2460942 -1.1044528 -2.0118644 2.342823 4.670622 -6.264234 0.82470196 -5.1773386 -3.0179229 -1.8096995 -7.5609293 1.4644709 -9.682411 -1.5008942 -2.2220058 -0.17763264 3.1384964 3.2875373 0.35900187 -2.90878 0.9014004 9.246754 7.099974 -4.484033 1.4252329 1.7754483 -4.1512823 -5.847329 -12.552965 -3.9164839 -7.3723407 4.2416244 0.8202846 -4.524021 -0.31112456 -1.0356276 5.1888094 -0.93185794 1.3527882 0.62513584 9.520908 -2.6443923 2.1945202 -4.3577685 1.7983744 -1.896587 -0.07478495 5.365822	(16S)-deshydroxymethyl-stemmadenine is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7S is substituted by a methoxycarbonyl group. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a bridged compound. It is a conjugate base of a (16S)-deshydroxymethyl-stemmadenine(1+).
6857430	0.7570148 1.1456641 0.32786292 -0.15553784 -1.3209561 -0.5081088 0.16841632 0.37922928 -0.0018504262 1.262593 1.7222912 -0.48425186 0.25662425 0.37303734 0.42637902 -1.1959082 -0.3746573 -0.43632907 -1.3239281 0.70694864 -1.2215805 -0.6143665 -1.4915538 -0.14121284 -1.4497849 0.37391222 -0.53250545 0.33861881 -0.12212472 -1.0341693 -1.0168604 -0.30453143 0.6367258 0.8651138 1.0800021 0.1196803 -0.27626032 0.16440304 0.6249777 0.47883892 -0.9166681 -0.8394276 0.25819474 0.021461911 0.036518775 0.8520162 0.8787682 -1.0073805 -1.6066875 -1.1124982 1.7387304 -0.8767133 1.0531415 0.94285625 1.0698301 0.7653576 -0.20105776 -0.18495007 -0.588238 0.03588943 0.84500533 -0.7466948 -0.16850463 0.2955501 0.21499896 0.47604942 0.68996096 0.102919415 -0.24157792 -0.741514 0.2060908 0.04791508 -1.2155837 -0.54574746 -0.696359 -0.36000025 -0.34665957 0.04065908 0.40097266 0.15563136 -0.38056633 -1.0070717 -0.5918397 0.2007916 -0.31073081 -0.5429167 0.62441003 0.8869325 0.7701023 0.25619504 -0.10090915 -0.107780464 -0.38378534 -0.507428 -0.6972666 0.340666 1.4691323 -0.4728385 0.10709055 0.34561703 1.2804177 -0.25579038 -0.6936542 -0.24527718 -0.2729514 -0.035402507 0.31353322 0.2653259 0.4941837 0.6326896 -0.8463214 0.30025923 0.34957984 -0.29118964 0.89311516 0.8543959 -0.45146534 -1.3308145 0.6485591 0.26774073 0.90696925 -0.86738956 -1.35702 0.12057454 -0.32347637 -0.5382409 0.52831495 0.7228248 0.32710576 0.47207162 -0.07487312 -0.44230685 -0.74946934 -0.104242235 0.76595575 0.31142083 1.4165537 -0.47621056 0.98166084 -0.3905151 0.18916708 0.9349137 0.51361805 0.5931293 1.1629709 -0.570709 -0.60996246 1.536097 0.45428467 -0.13446718 0.0823159 -0.1307698 -0.8072156 -0.25457415 0.20292245 0.42433622 0.44745526 0.31020808 -0.23736349 0.44738594 0.075280294 0.6129383 -0.58280694 0.54127973 0.30123523 -1.4833953 1.6893284 0.6307802 -0.68120784 0.4502422 0.4146711 0.17738323 0.2785045 -0.18982324 0.42591774 -0.57906556 0.9070393 0.48428702 1.3168646 0.07500853 -0.46995595 0.31521785 -0.6928776 -0.86485577 -0.5130084 -0.08714026 -0.9971739 0.5221898 0.8683517 0.14488998 0.96366566 1.4800833 -0.12399441 0.11469209 -0.8610827 0.15280017 0.9627356 -0.53784937 0.33783898 -0.12563084 -0.46743247 -0.21767253 1.0412502 1.2014629 0.36119106 -0.28013498 0.26576808 -0.0548221 0.93877065 0.49029782 -0.5848769 0.91792506 0.3200292 0.10555345 1.0216615 -0.5628061 -0.27573833 0.718702 0.6319691 1.002636 0.74767125 -1.3930397 -0.027316943 0.72969484 -1.0484226 -1.0491089 0.7227386 -1.1497115 0.18896912 -0.23509578 0.17781906 1.009048 0.5289886 0.43271187 0.54039085 -0.24802022 -0.24741362 -0.12543383 0.4099723 -0.35738015 0.75573283 -1.0503666 -0.79643 0.31313676 -0.041796617 -0.002935961 0.43720376 0.49833632 -0.4633037 0.088667914 0.13655768 0.02588468 0.8688 1.1362295 0.04713989 0.1445299 0.0777115 -0.74260837 0.42969516 -0.38875765 0.23335496 0.2876563 -0.37344298 0.08594805 0.0141779315 -0.431778 0.19230658 0.17147218 1.1497636 0.31081885 -0.14237884 0.70950425 0.88359094 0.8650924 1.1118306 -0.16149177 1.4347005 0.31087166 -0.276171 -0.15175018 0.27451497 -0.9825765 -1.3018967 0.38548213 1.2469568 -0.8366148 -0.5042393 0.040075213 -0.14660823 0.92304844 1.7267072 -0.012932774 0.5912627 -0.71342874 0.5841234 -0.68665797 -0.15840533 1.1246246 1.2131834 -0.49521556	Arsenite(2-) is an arsenite ion resulting from the removal of a proton from two of the hydroxy groups of arsenous acid. It is an arsenite ion and a divalent inorganic anion. It is a conjugate base of an arsenite(1-). It is a conjugate acid of an arsenite(3-).
25244889	2.1056795 1.9868221 2.3774679 -4.01034 -4.0202823 -5.4260645 -0.28807515 3.0833743 -2.0343995 3.1994107 3.8156857 -2.278519 1.1768608 -3.3251777 -1.5319898 -4.669216 0.51488155 0.031847186 -2.5420234 1.1682756 -4.154384 -4.8580127 -2.7798884 -6.181446 -2.143737 2.8490467 3.5204902 5.25537 -2.6158636 -4.911473 -4.0813994 -5.039435 1.2623545 3.4560974 2.9989016 2.056905 -0.37652034 4.5749426 0.96051633 7.647981 -2.6312623 -1.3479714 1.3550924 -0.706986 -3.4851427 2.4586682 -0.2995649 -0.24040619 -3.1795807 -0.2077024 5.8644423 0.027930934 2.9104695 4.924457 3.1567347 0.4256897 1.3391027 -1.713872 -0.8817451 -0.4968012 1.4665778 -2.029629 -0.8048919 2.0659904 -1.1685508 1.5969393 2.4371712 0.14362133 3.7794547 -2.3266177 3.2560105 3.6777456 -5.30503 -1.7073299 -4.335557 -2.7597885 -3.9065905 -0.42010802 -0.033743892 1.2487831 -2.8802516 -5.394767 -2.0365 0.7884785 2.315371 -1.205881 -2.9021401 3.894268 0.093870975 0.6973489 -0.6038287 2.981311 0.5393523 2.8864648 -2.6070776 0.6183652 2.4625914 -1.9857852 -1.7592871 -0.23666748 3.129063 -1.5958238 -2.645236 -3.226057 -4.3462305 0.13721919 -1.144062 -2.8168983 1.6569612 3.2136889 -1.0620359 0.35152614 -4.4505453 -0.039604843 1.4866644 0.30075777 1.4697889 0.38125637 2.0908427 2.9011543 4.740552 -2.371985 -1.0866352 -2.1142669 0.41164806 -4.4370584 4.3039856 4.3382792 0.19602856 1.3834199 3.3797524 -2.0578942 -4.1600757 2.2632291 2.7080169 1.4488503 1.1088498 -1.14465 8.243789 0.80139893 -0.2747825 0.29608023 -0.44824725 5.290025 5.073558 -7.2558684 -0.6388318 3.5178564 0.40534538 0.86242896 -0.6907264 0.55609655 -4.029173 -1.5560198 0.9745775 0.48664042 4.159455 2.5032074 4.8443565 -0.8456374 -7.991139 2.6589565 0.045685902 -3.789231 1.777784 -5.1261234 3.4477158 4.240621 -4.460525 2.4754019 0.18166342 2.7905993 0.72890294 1.6145896 0.09094757 -1.2504224 4.4520736 3.6317842 -0.10108712 -4.797675 4.4261403 -0.9066021 -4.236514 1.296339 1.016911 -0.6476313 -4.6640997 2.1800375 0.64430577 3.1206586 4.7471886 6.1903734 1.3047287 0.13523392 -4.1725435 1.2713939 4.0472107 1.7953522 0.5097053 -1.439446 -5.566224 -0.2569889 2.0552928 5.082327 -1.3434057 -2.845781 3.1652632 1.2507343 2.6324522 2.5267916 -1.6811707 0.18202385 1.0335274 -2.2420802 4.839286 -2.4741116 -4.6600018 -3.7864938 3.5682008 1.5102017 1.0467658 3.5860686 -4.8791504 3.0440078 -6.8492794 0.8491993 1.1410984 2.2963288 -3.2671282 0.64623564 0.25626624 2.2371554 -3.8929558 -2.4975939 1.7826221 -0.35801604 3.8722513 -2.87595 -1.6622313 -0.1597999 2.8510966 0.14386089 -1.8080149 -1.7084825 2.0440106 -2.2593884 0.59524125 2.4408424 -2.3674119 0.8140401 4.9431906 1.1249275 -1.7140434 1.118358 -0.8063514 0.0902897 4.6585484 -2.5995862 -0.098238066 -3.7753317 1.8846365 -5.1103168 0.69488364 -1.5710877 -0.44551256 2.1087327 0.6198057 -0.2734611 3.6040928 -3.1753402 -2.4808178 1.6003196 6.705748 5.6387386 1.4603711 2.108685 1.5919182 -1.1279652 -2.6873028 -1.2575835 -3.8655293 1.8712904 -1.7801319 -3.198115 2.2401798 -0.061935574 1.0863552 -0.9526711 1.6145381 0.6676059 8.736558 1.5395314 1.9585819 -1.0421398 0.05917651 -3.591216 0.5893822 0.7714495 5.7714214 2.4940965	Cis-dihomoaconitate(3-) is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of cis-dihomoaconitic acid; major species at pH 7.3. It is a conjugate base of a cis-dihomoaconitic acid.
135883862	-4.7289357 2.9381487 -6.7521124 -3.3629985 2.446187 -15.846705 -9.157018 6.0026855 -3.990579 8.470847 13.811268 -13.86967 -0.9133002 8.977965 10.612272 -6.6472616 1.5118482 -1.7901471 -20.286133 7.318024 -12.665016 -6.042054 0.5406446 -9.556267 2.199055 -4.040468 0.4526021 10.9288 -12.021992 -8.112207 -6.304196 -2.8379495 1.7585673 9.440451 -2.1068933 9.009205 -2.1432123 8.400147 0.20912707 -0.75577235 -3.019575 2.5874436 1.4442408 -0.6279124 -5.2768683 -1.7441494 15.173211 -8.247508 -6.9016314 11.355128 9.341641 3.6291974 9.208189 8.598078 -1.0662789 2.0746684 -12.011264 -1.6404021 -7.9068027 -4.183505 5.1821117 -0.7124191 -1.4145762 -2.4625206 -8.50223 4.083768 4.3280144 2.8817122 -0.18535529 4.7490373 6.85202 -3.3118382 -3.794099 1.7225518 -7.0486555 -6.710332 -12.302553 10.935391 15.904127 16.145073 2.6463335 -10.388599 -4.973921 4.3175797 -2.1712983 -2.5035977 -4.9243684 3.154218 13.034721 -0.74967057 -0.95271087 -6.37736 -7.9955716 4.634124 0.9179488 3.5858457 12.40733 -7.125814 -8.8289175 5.5768456 -8.735323 -1.3312877 -13.016832 0.87983096 5.3053164 -1.3207762 -2.1410592 -10.337325 4.7758923 4.2234282 -19.732367 0.4095995 -4.332248 -4.7886267 10.171468 -1.0591441 6.051205 2.3406813 -2.5201063 17.57742 8.567176 -3.9628794 -9.5601845 -10.634349 14.277116 -7.106992 12.337063 7.4145036 0.40991753 7.0970864 8.496344 -2.3248267 -8.04905 6.3864913 5.588789 0.38093418 2.3859644 -12.071985 5.9496465 9.754937 -9.307645 -3.0603204 -0.3160125 2.7773633 20.627111 -6.1288767 -7.820365 8.204484 -8.788793 -1.7561145 15.152697 -10.630366 -7.8118987 -2.9340646 -1.2060788 1.0027058 6.9497275 -0.044372246 3.4733706 -4.494792 -3.319207 -1.294203 -11.140958 1.504642 11.468784 -7.4547906 13.400472 4.96858 -9.992478 -6.7219553 6.875464 2.9737234 10.434922 -2.2805414 2.9893072 -0.9269627 15.312871 7.609706 -8.825398 -3.8694527 7.9435205 7.4650826 -8.682316 -1.9483476 5.047369 5.6363373 -8.480559 5.9387774 0.32658622 1.2543342 14.92529 4.398263 4.704058 2.1453154 -9.951393 -6.051934 8.230194 1.7200649 -2.31396 -5.28583 -4.514501 -22.35537 8.54627 9.7253275 3.4090319 5.542383 0.6423125 -1.4559953 11.182454 9.46756 -9.605973 10.397773 -0.3112156 3.4701505 7.733131 3.2542312 -2.2102082 2.056723 -4.4407787 -4.529268 -1.8904072 -10.598634 -12.946298 -1.9106516 -7.998482 -2.9869213 10.402958 -0.43325752 5.236831 -1.8674607 1.9705107 17.85679 0.2939768 -0.9954833 -3.8087287 2.6192284 -0.06687659 0.35402393 -3.0267882 -3.8990128 4.5317745 -9.253444 -3.4847357 -0.7797198 -2.8653698 -0.55928504 13.748805 -4.048774 -5.59279 4.823476 0.7719395 10.71322 9.835735 0.058953077 -12.9803705 -0.60545844 3.8463924 -7.2504406 2.8001986 -8.826475 3.7327724 -8.975316 -2.1311815 5.887478 -8.00905 -3.6944795 -3.2158647 8.008682 1.4756931 8.445571 2.9848497 -4.9627233 2.007774 20.306967 18.11658 -6.1873865 5.446862 5.656694 8.405404 -1.703223 -14.99244 -12.133155 -7.3222175 10.924221 17.138668 -11.313079 12.101446 -1.810103 12.507636 2.0493312 11.085247 -3.8907993 13.46044 -4.827649 2.7138739 -7.0912323 -0.49168146 3.491544 9.403377 5.977358	Remazole orange-3R(2-) is the organosulfonate oxoanion that is the dianionic form of the azo dye remazole orange-3R. It has a role as a dye. It is an organosulfonate oxoanion, an azo compound and a sulfone.
70678612	5.2878084 26.842098 9.837073 -15.33391 4.9378066 -43.120895 -1.5295583 12.995798 6.4236126 10.671022 13.142628 -27.749447 -13.240801 8.26195 2.3413243 -8.979681 1.3214986 -1.0283011 -53.705444 16.32411 -26.322706 -31.59559 -14.440314 -32.16871 -22.74163 22.439558 5.830765 23.511978 -9.437523 -20.714382 3.6739557 -11.343707 1.0663036 25.744577 39.637085 12.552541 -13.95775 39.511875 -5.998915 16.118818 -24.808361 -13.960267 -7.472037 -6.6177993 -26.702085 2.7226653 -4.029589 15.036252 -5.6368732 38.447464 29.610611 4.444522 24.522772 11.363568 35.072838 -14.123612 0.67784595 11.279435 -8.270328 -10.138253 4.824959 -34.528824 9.402192 33.769512 2.814105 1.6597335 6.2053695 3.2465243 1.7775657 -14.07221 0.9386895 5.768641 -24.27212 18.58411 -4.203976 -4.226933 -26.081476 24.793905 2.1609282 7.6430955 -25.238815 -18.348501 -5.126288 15.959387 8.813567 -6.2081947 25.374569 13.007053 35.33317 -13.505985 3.0037622 5.918743 9.221869 0.42868754 -0.26831585 -1.7770828 18.60616 3.3955383 11.019628 11.099603 26.178242 12.389685 -29.651022 -5.2173686 -2.378137 8.284709 0.76260257 9.96653 10.113861 23.633448 -22.7078 13.069893 -10.720308 -4.0397887 25.755714 -13.785038 -9.854326 13.54297 28.82362 27.993067 36.71273 11.182308 -38.263783 -4.9971604 13.885303 -51.804142 36.486103 36.880585 -15.714495 24.377525 23.503641 -3.9773962 -24.502106 27.487793 45.71174 -1.5602098 18.14042 -1.9419872 47.16346 13.957889 -21.297342 0.8275254 5.7309794 14.762879 53.224342 -37.9206 -17.35522 42.459625 -31.732254 5.7960896 22.394299 6.498093 -30.510712 9.188254 -8.524125 16.131578 38.841892 34.499756 51.926105 -8.750145 -40.35197 8.019526 -24.8486 -15.350023 22.068655 -2.6636298 52.3196 22.944702 -24.406494 13.057882 19.505503 37.496284 8.678884 -4.263423 -9.321171 0.33456987 45.061726 28.531511 -24.833342 -28.854424 -13.486019 5.115777 -24.638453 3.267923 15.576136 1.993587 5.7262845 -10.79207 16.192423 15.591886 14.056458 35.2872 -1.0142404 3.6795309 -0.77650464 13.696627 4.5781775 14.52246 6.1129646 2.3535683 -13.172769 -3.6469593 16.667755 23.784115 15.346921 -11.79485 -2.430966 3.4683657 6.3882113 16.027681 0.18714967 -5.9502807 -2.2715015 -15.999586 -10.044539 10.908485 -18.324427 1.6558568 28.213287 -16.856163 -11.3072605 3.7170844 -7.93314 20.680416 -38.632095 -13.773404 -22.870077 2.5188677 -7.207842 19.86297 1.5851872 9.615943 -9.14931 -3.3509893 0.5442498 -2.2349625 38.093746 -1.1359026 -23.064415 -5.206927 -6.116407 -9.121525 5.0866523 -8.707939 26.02967 9.985542 2.3503857 -15.04076 -8.739551 10.2274685 16.424896 3.0336084 -8.785614 16.947678 11.698584 8.787151 8.900707 -35.097378 -20.717518 2.101511 -4.221458 -16.324423 3.0246243 -9.523275 16.676857 -3.7278683 11.973393 -6.814314 27.931507 -10.964297 -6.7914505 -4.2865005 1.4957668 -0.47136953 27.70621 42.44313 -10.171216 -24.20775 22.918728 1.61577 -1.7104963 -11.064166 -7.3935914 -4.186747 33.9631 -5.0939927 -4.9329696 -9.397081 25.261301 13.548068 20.893194 -3.628284 36.875202 -8.365565 10.023329 -34.628765 1.839595 -3.7077491 21.537622 16.359632	Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0).
71297406	-7.3520966 19.208368 10.186562 -2.2829924 1.3603511 -54.75391 5.8284087 -1.15995 33.74209 13.142944 -0.5775535 -13.24104 -26.04157 16.816296 14.224756 -6.8321605 15.419549 -24.849503 -65.61558 31.746347 -16.178413 -42.835365 -32.24905 -14.365042 -25.428274 5.793565 7.996983 18.64 4.6995854 -16.740536 7.999926 -5.792047 9.204965 25.175304 47.104828 0.38838458 -14.194287 28.824999 6.155222 0.17267984 -31.356003 12.517495 -4.4001236 3.7367303 -8.463381 -0.6550416 -1.6743002 19.57158 -4.4935603 59.161892 21.060617 -9.788072 28.5125 5.513754 43.087334 0.59152895 -10.486641 28.791327 -10.648274 -6.422942 13.425524 -21.16111 3.0872278 16.364891 -17.861277 -0.64195085 13.707256 11.019509 -1.2289836 -21.596073 1.8853011 12.810531 -29.797424 12.24007 0.47837058 -18.669348 -49.037945 31.769375 -1.1117032 6.660428 -28.046238 -21.097397 -15.260484 8.476602 15.91521 -7.9098225 24.814877 7.330028 23.876808 -9.908602 -3.6324606 -0.6761148 -0.95353866 11.004174 -7.0972953 -13.223317 24.714567 6.6907287 -0.101859495 -11.015516 27.677801 -2.5963962 -38.953823 -2.5929465 26.142054 11.317701 -4.947479 2.3477085 4.7497597 15.758632 -21.209148 16.969366 10.231352 -4.7659016 42.29864 -27.06394 -12.464738 15.82524 29.588797 22.594334 25.860851 9.5930195 -31.753252 -11.218946 20.162386 -55.485462 45.857124 23.693007 -35.079906 23.144615 -0.51328826 12.82504 -36.617092 46.74951 59.114185 12.642086 14.589865 -9.989909 44.56703 38.94159 -21.952356 -0.68394405 9.860938 13.178814 61.08848 -22.87799 -21.227749 46.51738 -35.38752 5.6781616 23.751568 12.090463 -26.470749 11.435128 0.7350544 15.978251 52.02797 28.799978 55.998447 -12.448964 -53.204205 1.4479094 -25.553013 -1.8873104 16.173283 -7.839552 77.711525 22.490261 -32.14987 -0.7940934 22.71727 31.402046 23.886696 -6.7250333 -9.094388 0.9498755 38.148026 36.61703 -10.008305 -5.8676033 -29.67808 6.4359126 -28.495607 1.4931183 3.7927346 -9.223075 8.920333 -23.294088 9.902353 -2.6700928 19.296764 14.707254 7.8662395 18.43235 2.2953064 20.980387 5.54176 3.2756069 6.5625443 6.8335514 1.3361936 -4.5716166 15.451331 38.48171 14.991432 -2.931399 -5.295759 1.5069213 -1.870271 22.476723 5.892332 -8.402673 -21.24397 -11.141198 -14.237699 24.813314 -6.0860114 -0.76815593 13.302327 -16.586056 -5.334157 -1.5999696 -3.7768414 27.017555 -11.671511 -26.33003 -27.069523 10.223515 11.725706 13.95389 0.12457973 6.6713758 6.911952 4.074349 -5.9324193 4.9760838 29.58501 -1.9601032 -39.0971 -17.653164 -8.223594 -3.3553116 -1.136292 -7.2520313 23.761562 6.3781867 4.8605137 -19.494808 -8.051475 -5.931133 9.866547 9.459892 -17.572117 16.063591 16.728027 23.456762 1.0174395 -41.637825 -17.660141 10.464562 -19.620607 -18.59795 6.9623513 -4.309837 5.645357 -12.25853 19.133738 16.419294 28.913584 -6.2345 3.2310386 1.7184929 4.232791 3.2429788 43.303947 38.725903 -4.621954 -19.472189 20.316397 19.172281 0.66188735 -8.007713 7.06448 1.8748662 27.447157 -26.484056 -16.753357 -11.286946 33.742973 9.058582 15.368855 -18.253372 49.971184 -4.686638 12.733788 -43.765053 -7.599836 -11.1640835 23.682158 11.300874	Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->3)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a branched amino heptasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage. It is an amino heptasaccharide and a glucosamine oligosaccharide.
4613280	1.1415309 3.9771824 -1.0862119 -1.0200915 -5.355627 -8.261578 -4.2558246 0.37330788 7.3955894 4.753408 4.3848853 -2.4083493 -3.3627071 5.8706865 1.3212911 -1.1200017 9.285423 -0.827151 -13.668965 3.230439 0.13948159 -12.301634 -10.213088 2.0046346 -6.3941436 -1.0776416 -0.32517993 7.6549153 2.046584 -4.4972124 4.725422 -4.678953 2.6618302 6.194168 9.870623 -0.7555546 0.3513699 5.1489663 -3.1690707 -3.3082857 -6.599382 4.439244 6.879726 -2.9785316 0.14635274 -4.7636704 0.7275258 -0.25509048 -3.8849556 4.4911704 6.4071145 -4.811915 5.9424415 1.1462064 1.8318237 7.95446 -5.570722 6.136071 -1.1486346 -0.2876805 7.3311906 -5.9250183 -3.6608498 12.684309 -3.908334 -3.5133092 7.456299 6.0604796 2.0450065 -3.1833625 -4.573069 -2.0236218 -4.580736 2.1710613 5.5072913 -0.41758245 -4.3327656 11.690722 3.5846825 5.9761047 -3.0384355 -1.8079684 2.6195197 6.076594 0.18456778 -6.09189 4.143962 -2.6213086 9.012201 -4.228676 2.3051891 0.19877829 -3.891775 -0.86916584 -6.8947897 2.1160398 2.6137724 2.5457976 -2.6558213 -2.3147416 2.5773785 -5.7766113 -8.915437 -0.32100773 11.005649 5.4470396 0.41768557 -4.057489 -2.7458677 2.979161 -3.4797316 3.5479581 3.9251993 -2.73311 13.983761 -4.0605774 -4.973404 -0.23302776 7.9452257 6.7005672 1.6911438 1.7013187 -6.529803 -1.5940254 6.9059143 -12.338316 7.8797507 5.5055337 -6.0075054 6.8203363 -2.281479 3.5542479 -9.871933 6.48105 16.84996 3.4677796 4.5756507 0.25840363 7.4014115 9.637301 1.20776 -1.9450989 0.4280656 2.5950825 3.739693 -4.9533463 -5.751519 6.0430794 -6.503999 -5.1382475 0.54550815 1.580924 -8.051731 3.7991066 2.3077984 1.0135589 8.709643 2.8939834 4.822317 -5.567272 -7.035513 -0.7368529 -4.4177165 -2.5743053 -1.1325969 -0.5869048 17.816093 5.2705817 -9.59895 -6.104311 2.1071787 5.9741473 5.488267 -3.193671 -5.161425 -0.9275957 4.072448 4.674917 -1.5801352 4.8880506 -7.664323 -0.018675178 -12.109978 -0.5675241 2.3401904 1.3559334 -1.4877199 0.9909903 2.4712203 -1.8262373 5.1106043 1.0599754 0.011437893 1.6715724 2.7687812 2.439561 8.105774 -1.0154339 2.5909483 3.322894 0.7241261 0.29623908 0.6964216 11.131668 4.7404795 0.73743397 4.3399043 -3.885846 2.6986032 3.2821324 3.076755 -2.7634382 -3.5009527 -8.400271 0.6311939 3.1731987 2.731557 -0.53017366 -0.4378932 0.6686344 2.3403854 -7.256157 -3.0655646 3.0436857 -1.9137511 -6.200277 -2.9468365 0.4960847 3.23456 1.5717671 2.4848602 -0.3252334 4.6214666 3.5179257 -0.6199458 -0.3717394 1.4031065 2.3021197 -7.33197 -7.6812015 -2.8286638 -4.417089 -9.808815 2.8791368 2.5715766 -3.246954 -0.28909025 0.5106561 -6.002018 -6.012059 6.752549 2.077623 -3.0928392 5.153942 0.22178483 4.87638 2.2363634 -4.375263 -0.78846925 1.6147575 -7.1417003 -3.0323853 0.16158497 2.1036525 -2.177649 -5.268533 2.4445999 -0.40237224 5.1565123 0.6673604 3.633937 -3.8124828 -2.6493075 5.131505 9.394958 4.4584103 1.4231402 4.770437 -3.604463 1.4295094 -9.1589155 -2.2765894 -0.83909786 6.950179 2.6846733 -6.637158 -11.760708 -1.2091382 9.903808 4.4948926 3.558082 -5.0536346 15.751184 1.0061502 -1.6037831 -12.867048 3.4375775 -4.3670697 4.2303987 7.398486	Dehydroascorbic acid dimer is an organic heteropentacyclic compound obtained by cyclodimerisation of ascorbic acid. It is an organic heteropentacyclic compound, a tetrol and a cyclic hemiketal.
446155	-0.0014334843 11.077718 -4.1215825 -5.814329 -0.15581547 -11.279224 -10.3091545 4.1128087 -7.4456854 3.3064425 7.296988 -11.067651 -0.34101716 11.176035 2.6442966 -3.3698397 3.0008633 0.45987466 -14.714955 7.716652 -9.066308 -4.4966745 -0.6281755 -9.8988495 -3.2135532 -0.9259813 2.8879197 10.840984 -3.584683 -6.0917034 -0.53260267 -2.8064148 0.05860888 6.026444 4.368345 6.808046 4.821828 3.443942 -3.4019294 1.4111757 -2.8448591 2.0456214 1.8226013 -4.0501666 -7.088265 -2.339173 7.139343 -2.9135325 -0.07054858 4.039817 8.928069 3.5466535 3.9189925 3.9877863 -3.4212594 -1.6521876 -0.26995695 -4.1791186 -4.221479 -4.3212557 0.24042222 -4.6357775 2.2063825 5.8235683 -1.7368549 2.7327542 2.0053794 0.91217494 -1.2720168 1.0380747 1.4587268 4.9248295 -4.164157 0.7864728 -3.5447233 -1.2133527 -4.8731227 9.29206 8.492654 9.766173 0.055836417 -3.2088678 1.703237 2.7238808 -0.30687046 -5.9984174 1.0547266 -1.5970318 12.779075 -3.7425113 -3.5800889 -8.588395 1.2819593 -0.51931 1.1835117 5.339978 -1.6689531 0.115287974 -9.019045 2.226876 0.096873745 -4.6187954 -6.505659 -4.866563 2.1711962 2.0807161 -3.2596323 0.28058475 -0.20739654 2.9493022 -4.5855107 -6.407765 -7.995354 -4.6499386 5.628749 -5.290566 0.9396094 6.1159987 2.1104138 8.642961 4.3506904 -0.8556135 -6.5674057 1.1343527 7.168241 -8.137914 8.347378 11.320788 -3.4814315 0.7399647 10.227827 0.0695605 -10.381047 0.93270034 8.897667 0.1288652 -3.6509194 -4.314201 5.5868607 3.5465121 -3.1928108 0.45747137 -0.41003573 6.5652394 12.1737175 -12.373783 -3.1198754 3.1448157 -7.3422713 1.8617309 7.749067 -8.100638 -16.15945 5.6881537 -1.8396933 -1.744196 4.1048503 5.315477 4.12735 -8.044447 -3.6823006 0.9720919 -2.5874174 -6.2442803 5.4645066 -3.6912801 13.667627 3.5019913 -2.4531088 -1.4763155 -3.0211127 3.392504 7.940099 -0.8402571 2.1073909 -3.175249 8.777454 1.8906091 -8.069181 -4.6104674 9.759211 -0.63702035 -8.393675 -1.6157155 7.3587956 1.6350633 -9.837144 2.7461371 1.447036 4.816297 10.569905 2.5655475 -0.8805302 -5.583624 -2.6307278 -1.2744794 5.7355843 0.52333534 0.62537324 0.3718698 3.6212652 -6.4605007 0.67753613 2.1025689 1.9935163 1.6875613 0.7047717 -5.295691 10.920144 1.8101612 1.6394686 7.621958 2.8058116 1.7695966 5.190545 1.9872514 -2.7302747 0.5499433 -0.68841493 -5.0621157 1.5989504 -6.990316 -6.876498 -1.7266587 -12.471322 1.7194922 2.7448058 0.3236953 -0.160481 1.1800355 4.238234 10.966359 2.5088384 -4.724156 1.4142866 -2.5418284 -0.2369144 0.978667 -1.9118879 -4.6507783 -1.5466942 -4.6917963 -2.2640145 -0.4734452 3.9323611 -0.9918329 0.33242577 0.089005455 -7.9874578 2.584094 5.8745756 7.801776 4.7945514 1.0340735 -5.1129675 -3.231542 7.5793104 -3.1892161 -1.097225 -6.0789127 0.8741873 -4.8442855 -7.0071483 3.1015158 -5.992916 2.2166054 1.7060552 -1.0340358 2.6805384 2.327512 3.7240577 -2.6466217 -0.82440585 7.0702257 13.163451 -0.63600045 3.0724397 4.9850283 0.7675372 -2.9108655 -10.668491 -3.1143582 -3.674097 9.656903 6.202733 -1.034378 2.1881366 -0.77592456 6.048141 0.67523724 3.728531 2.433618 10.54674 -7.5622983 0.53141785 -8.6919365 0.23495705 2.819193 2.3281772 5.8207116	(3R,5S)-fluvastatin is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which the stereocentres beta- and delta- to the carboxy group have R and S configuration, respectively. The drug fluvastatin is an equimolar mixture of this compound and its enantiomer. It is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid and a statin (synthetic). It is a conjugate acid of a (3R,5S)-fluvastatin(1-). It is an enantiomer of a (3S,5R)-fluvastatin.
129320446	5.5356827 3.534212 -3.055377 -2.0069296 -3.2863224 -0.89391613 -6.726296 -0.41504836 0.7969558 7.0478144 5.582731 -4.397202 -0.7216017 12.982769 3.7389197 0.27507463 10.3433 -2.1799986 -6.633763 4.8298817 -3.7207718 -8.3458605 -6.51249 0.16544034 -5.556581 2.1656573 -0.54220355 12.172094 -1.0006132 -5.4245276 1.8463712 1.6659977 -1.3569216 5.4524746 8.292886 -0.39843044 -0.16219136 3.3812735 -5.261561 -1.2418485 -4.344095 3.451782 12.821535 -1.8688366 -0.9613998 -3.521567 2.7729998 -2.6354268 -0.7182398 3.9043539 5.011393 -5.6726146 4.5635905 -0.21072195 0.863742 6.816442 -0.64969546 4.655838 -1.8509078 0.055864602 5.5452447 -4.8707724 -3.1428933 9.464254 -2.969166 -3.2712748 0.4812789 3.7695146 0.54684186 -2.6197596 -3.3377519 1.6638021 -5.251671 -2.9516983 3.7509003 -3.2862267 0.2836924 7.842867 4.4919963 4.541216 -2.522695 -0.28031555 1.4649963 6.6061854 2.1598487 -4.601526 2.4498076 -6.9247026 9.767426 -4.633024 1.6305526 -0.93244416 -2.3542702 1.2334231 -0.6880226 4.904424 -1.557239 3.096115 -4.6462283 -2.0106833 0.9537153 -9.789985 -5.177352 1.2835482 5.596998 4.298268 -4.757625 -7.1681805 -3.365928 5.356797 -5.452954 2.9727046 1.5565236 -2.0501184 5.27273 -5.1747727 1.1716903 -1.6640681 4.6482744 6.384942 1.899883 2.670212 -0.9835693 -0.72914016 7.368602 -9.106683 7.6107154 0.37404144 -2.5320497 6.3195276 2.4596522 1.6534529 -8.247641 1.1028165 7.044328 3.3312857 2.8670382 3.0236475 5.534914 7.601659 -4.0678687 -0.47859973 -0.8472887 2.901113 0.31012237 -4.4677844 -4.9936037 4.237736 -4.981202 0.7391774 -4.097594 -2.9926429 -6.429009 2.752534 3.6096628 -3.6220758 3.079351 3.73372 3.775397 -4.3265715 -3.6413007 1.6741412 -4.7594566 -1.8768187 -7.4684486 0.045081854 5.079667 2.1641057 -3.494176 -3.762186 0.21819052 3.8855765 -0.12391479 0.8017275 -2.1603594 -2.5519888 -3.3227067 5.3713875 -0.429897 2.9353359 -1.2175273 4.1669474 -4.0245147 -1.0533589 3.7159193 -2.034075 -5.3641343 1.7231178 0.7490934 1.8578048 5.1907554 3.0570529 2.2192361 -4.518066 2.3871584 -0.11877492 3.6230617 -2.5283158 1.8576415 3.278087 4.0163817 -0.77123445 4.109697 6.421032 1.716175 4.150267 2.9405165 -1.8765857 2.2315102 4.265072 1.1352686 0.81659126 -3.6733499 -4.276021 2.3621182 1.9075444 1.0002112 -1.8446038 -1.5785642 0.2670004 5.151421 -4.7925196 -3.298752 -1.3581057 0.3425012 -6.705895 -1.2788815 -0.3802479 1.20339 3.3652875 -0.68607306 0.37070453 5.6814322 -4.536708 2.0693998 2.6362505 1.7516052 0.117753625 -0.5256483 -7.969334 -4.340353 -1.1248293 -3.802007 1.7173687 -5.7908025 -1.3171555 0.62244785 4.727233 -2.416648 -5.630964 0.47012645 3.1569624 -0.023634225 1.1901727 0.091616586 5.6048527 5.3508587 -3.4096835 1.8609511 -1.575388 -6.666245 2.3728483 -7.257942 -1.4482619 -6.8322687 -3.5881832 1.988501 -1.0821956 3.3097274 0.40475196 0.3513694 -1.9821439 -3.1759386 7.5896235 3.416404 -5.565627 -0.69789755 3.0369582 -1.172624 -4.7679987 -10.22877 -2.7470794 -0.9575248 2.4102266 -0.24606735 -6.1877885 -8.434719 0.68341863 7.072426 3.6583202 1.95172 -1.0211363 10.075109 2.238253 -3.818478 -9.944221 2.1338003 -2.11741 -0.6495179 5.581324	Tsukubadiene is a tricyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in an engineered Streptomyces host. It is a diterpene, a carbotricyclic compound and a polycyclic olefin.
90658461	0.33615136 1.3697475 1.690205 -3.3298094 1.2034125 -4.600609 -0.68767387 1.3483007 -2.7626917 2.3547556 2.823612 -4.1880336 0.60302025 -0.25304925 0.15775976 -1.7539837 -0.9668466 -1.1291361 -3.5191925 1.8811411 -4.9639177 -3.3208797 -2.8875976 -6.058476 -1.6460271 4.2136426 1.9392563 3.997372 -2.220869 -4.36711 -1.6145921 -2.8162844 -0.34995282 4.1600633 3.4542096 2.0387886 -3.2332478 4.331445 0.50115335 5.828899 -1.1402911 -3.1186154 0.28788662 1.9835373 -4.0022125 0.09010064 0.6175736 0.71497566 -1.2794266 2.9791071 3.7786674 0.26582062 1.9936182 3.0825663 3.9731028 -1.6055099 2.383809 1.0424081 -0.9380399 -0.7943859 -1.1041722 -3.476006 2.277597 4.218418 -1.2030617 0.91828245 0.41660172 0.86708707 -1.0451304 -0.89594465 0.8526591 1.4379308 -3.6283686 0.64371306 -2.4273913 -0.4538246 -2.5875623 -1.1557515 -0.63430744 0.6439997 -4.1666164 -1.1539762 -1.6281533 3.205656 1.5394673 -2.1811671 -0.82531667 2.389647 1.7183522 0.5183775 -0.54599583 2.3637981 0.39189863 1.7101933 -0.8571399 -0.34663758 -0.2500378 -1.1573812 -0.17038268 2.1471477 1.1923048 2.4273715 -1.2743168 -0.5779918 -1.8431057 -0.2899179 -0.4445992 0.6813333 0.35330397 4.502616 -3.1549864 -0.78528935 -3.2688613 0.2794656 0.07028501 -2.4239936 0.9839862 1.4070556 3.1674984 3.4617958 3.2304585 1.3611809 -1.9765323 -1.1067975 1.6705028 -3.9755592 5.1744905 4.332013 -1.1651163 1.2293066 4.6225734 -0.65923303 -2.6118088 3.7358282 1.4183123 -0.46689978 -0.31466547 -0.6437532 6.0488024 0.11312111 -1.3445916 -0.7078648 1.4402597 4.550692 5.5307736 -3.8856413 -0.6027397 3.530717 -2.8086414 0.60744375 -0.011184692 0.5336957 -2.630035 0.85886633 -0.99072003 -0.7723256 1.8248066 2.390553 4.3885393 -1.1929055 -5.839072 1.5745628 -1.8580539 -4.021047 2.267234 -2.4349065 3.3236136 4.009918 -2.9138343 1.693697 -0.6110606 2.8622856 -0.4008721 1.0008668 0.39846125 -1.8986982 6.1182356 4.0487623 -4.571896 -6.728686 3.608365 -0.6685539 -1.7616118 1.3102312 2.8778558 1.2611034 -2.6270163 -0.765172 2.3977952 3.880371 4.0731664 4.541463 -0.19467664 -1.8998306 -2.600359 1.3144084 -0.14797266 1.3062828 2.2036707 -1.5786909 -3.044754 -1.8859631 1.5940994 3.0001454 -1.3199557 -2.3167038 1.8197117 1.0682228 2.2335358 1.0932305 -2.026467 0.13218077 0.8337651 -1.0912039 2.3614683 1.4044207 -4.559497 -0.23920426 1.8291501 -0.6512177 -0.5642443 1.992848 -2.3474095 1.6600227 -7.1652174 0.1763295 -0.3778079 0.16369727 -2.6837294 2.5891678 0.10648413 1.8303581 -3.9100676 -1.8168485 1.2164829 0.40593535 3.2956517 -0.4997099 0.0026204586 1.119534 2.207785 0.38808995 1.1349478 -1.807883 1.5722606 -0.9846029 2.0822475 -1.3106173 -2.362349 1.9549367 3.2223537 1.1624892 -0.3581174 2.3720956 -1.2451427 -0.6413311 4.2696304 -4.3735375 -0.5809597 -0.8367118 2.1459332 -2.475994 -1.9704834 -2.1317053 1.2313696 1.421999 3.1068664 0.38499022 5.525249 -1.0539076 -1.1671413 -0.8209286 3.6836681 4.288049 3.6687944 0.3344034 0.93572134 -1.0403455 -0.0007050261 -2.8734193 -2.3624642 -1.5263493 -2.2509754 0.71432316 4.2673826 1.209781 0.8545462 0.14902604 2.2917128 0.75283706 6.9087267 1.3014758 2.3381462 -1.8750681 -0.26461083 -3.0226355 0.016581431 0.525767 3.7926207 0.278381	N-hydroxy-L-dihomomethioninate is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-dihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxydihomomethioninate. It is a conjugate base of a N-hydroxy-L-dihomomethionine.
10506988	2.8452222 7.490412 3.8906038 -12.967212 2.8434696 -9.320389 -5.0078626 9.142744 -9.507428 4.7164373 9.457405 -14.964362 0.22286686 -5.098133 -3.3994758 -6.140611 -3.7964242 6.666134 -15.59492 -0.25959653 -11.188108 -7.917434 -0.24629283 -20.883165 -3.3784113 12.991985 2.0945022 11.154052 -8.907161 -10.357266 2.932492 -9.162509 -1.9717959 10.055221 10.440946 9.912316 -8.995559 21.782778 -4.779567 12.260337 -4.9201803 -14.820275 -1.1572552 -3.4405937 -15.354097 -0.28861475 -4.562114 6.930998 -1.4581771 12.6394415 11.122835 6.235088 9.150785 8.649333 8.263309 -10.360756 4.94284 -0.33240795 0.39508224 -5.208197 -2.9417012 -17.849367 5.4574194 19.760166 8.883634 0.9484844 0.032917872 -2.2124062 2.588579 -2.0455122 -1.1736302 -1.8545839 -7.603099 8.890202 -4.784671 0.42984855 -1.7704122 8.241369 1.540337 2.5211318 -12.146054 -4.1746197 0.8810303 11.436441 4.714296 -2.5106065 7.249126 5.853666 20.073996 -7.5778913 4.041472 8.661716 7.0679064 -1.2043066 3.1478405 0.76242745 1.5325042 1.1000829 6.7357087 12.309024 8.909522 8.01923 -8.443832 -2.3044705 -11.71815 5.9997377 0.7931583 5.8415804 4.7035317 13.623539 -8.27217 6.9007306 -12.35534 -3.037252 3.5912468 -3.366544 -3.2853923 7.3521323 9.721606 15.331304 17.088478 7.5532002 -13.27706 -0.79075134 5.857237 -20.57255 11.349201 18.014362 1.4786053 8.954688 17.902483 -8.1726 -7.1484437 8.134714 11.474246 -4.978616 5.701404 3.6713192 22.79523 -2.2850876 -11.199758 1.2593596 1.8728905 8.953353 18.4281 -23.751328 -7.687404 16.674364 -12.520876 2.821039 5.3121014 -0.14767455 -11.621687 5.800005 -7.7928333 5.199191 10.288201 16.258238 23.023571 -1.5376519 -15.546332 2.341229 -9.878252 -12.363525 11.975087 2.5210068 11.487418 12.415981 -7.054276 12.092768 5.8124995 15.38142 -1.7595141 0.13129982 -5.2830873 -0.97760725 23.070702 11.531214 -21.028643 -23.378595 1.2696651 1.581776 -8.494888 4.470557 11.982208 6.969363 -2.0270164 0.80307233 9.550291 15.082356 4.54618 19.600975 -5.318221 -1.4702823 -0.4953216 2.5330982 1.1365485 11.386057 7.8476467 1.4752762 -9.517394 -1.2294745 6.1179376 6.1689487 3.5129862 -12.220132 0.32230103 1.2168081 0.47916174 1.2928853 -4.255424 -2.1239178 7.799113 -12.53048 -0.50121593 0.9873535 -12.509308 -2.2179954 13.386659 -6.535251 -5.427234 8.958871 -7.031727 8.081167 -27.721565 2.977333 -8.181336 1.4634786 -11.896394 13.010505 -0.816349 2.5202289 -9.868771 -6.482971 2.5647902 -0.68721914 16.450954 1.9718953 -7.6584635 1.9982353 -0.9487883 -5.4499702 6.0893917 -4.2213445 8.3665905 5.8744826 3.2848506 -5.1891623 -6.828335 11.969624 10.26464 -0.500404 -1.4790596 5.119086 2.2026834 -6.0959125 9.648532 -11.291454 -10.681354 -5.5457892 3.3512833 -9.425769 -1.1935683 -6.4506087 8.823961 0.17403573 1.6708229 -9.368352 13.790659 -6.177506 -6.8701086 -6.7357006 0.09806478 3.072488 3.7780936 17.31588 -7.2461586 -7.150234 11.046847 -5.6299157 -8.1119175 -1.160903 -3.3689995 -2.4656296 16.378462 5.736945 1.299258 0.1330353 11.574779 8.908695 14.047028 3.3310912 11.74519 -2.934057 4.3523607 -14.213936 7.0275965 -0.19188194 7.846251 8.744675	N-hexadecanoylphytosphingosine is a phytoceramide compound having a hexadecanoyl group attached to the nitrogen atom. It is a N-acylphytosphingosine and a N-palmitoyl-sphingoid base.
101761	8.360152 4.4408364 0.528793 -3.7088418 -6.1951475 -2.5456235 -6.38146 -2.5944362 4.5296445 10.82641 12.577566 -10.240343 -4.5311775 16.629757 5.4289966 0.77164286 18.666689 -3.892494 -9.786004 6.0848904 -3.9779644 -15.946495 -11.008988 2.2485354 -11.438738 4.9568267 -1.4166074 18.81004 -0.6282373 -10.040977 3.8977556 3.0825865 -3.5478606 7.2373724 14.619772 -1.1212125 -2.2771628 7.0653114 -7.9246607 -0.57358557 -8.872808 5.6227603 21.579666 -4.799716 -3.119997 -1.2716403 0.8173732 -0.70101285 -3.1900535 4.7579618 7.4451485 -9.89377 5.640812 -0.12811548 1.519865 13.511103 -0.25748074 12.567583 -1.9527189 -1.3689591 11.201824 -10.6767845 -4.519071 19.139067 -5.7212744 -6.6724668 2.2904484 4.4492707 1.6056541 -5.2737746 -9.299222 -0.13146666 -10.098792 -2.9397647 7.5278435 -5.5440054 2.462543 14.73308 4.7957325 5.884201 -3.495514 -1.8278089 -1.5021398 10.642641 3.5724363 -6.1616726 4.3531413 -7.711377 14.759272 -3.5258493 6.976547 -2.2293308 -6.0355067 2.75902 0.30739516 7.941623 -1.0491179 6.3219943 -9.272208 -3.8632574 1.6238365 -14.135034 -6.647491 3.427321 6.5234313 9.161425 -8.901672 -12.840261 -4.6059394 12.288995 -11.130539 8.915212 4.6393633 -1.9473093 10.21824 -7.309605 -0.24255902 -3.91051 6.954835 12.182456 4.8050795 6.610417 -4.990831 -2.0239222 13.088838 -15.0715885 10.936337 2.8068662 -3.90306 10.495728 0.3492107 1.7265965 -12.75164 2.3313658 11.453517 7.290906 4.8702836 3.530326 13.745267 9.499732 -9.4828205 1.0133163 3.3203325 5.52311 1.7798128 -10.401131 -10.425453 6.3855305 -4.7498455 -0.40653652 -8.141634 -3.3093162 -8.390699 4.18998 8.027317 -1.6415323 5.2113376 7.38095 11.332781 -5.562788 -4.540663 2.7013884 -7.8763213 -3.9493585 -16.83972 2.42786 12.215415 2.308916 -8.120449 -5.1302986 4.311138 8.651562 -0.6849454 1.0668018 -4.194765 -3.8283355 -3.031065 8.8281555 -3.107154 3.0160453 -8.175728 6.394997 -9.974441 -0.7525481 8.237521 0.43642688 -8.180318 3.0567985 2.4397306 1.6149695 10.488298 6.3253574 5.0267534 -9.412978 7.259553 0.7364171 9.967661 -3.1458218 2.509139 4.690383 4.8572803 4.67552 7.0544095 12.09273 5.240402 5.6533957 9.039068 -1.2592504 4.100964 7.8122783 0.815763 -1.408339 -10.77779 -10.264359 3.888667 1.4249035 0.870368 -2.6289458 1.9713278 4.295718 8.285463 -7.479159 -7.190689 -1.5443668 1.5514026 -13.942799 -3.8088543 3.8063889 3.4201596 10.0669985 -2.229878 0.9695215 5.649576 -6.10583 2.7535257 4.3231125 4.8196735 -0.3176566 -4.4863777 -15.004428 -7.337994 1.0267491 -7.801934 3.4517496 -9.087082 -2.7868202 -1.7782139 9.8264265 -5.528511 -7.5488663 0.6870612 2.3547719 -3.44585 0.42593646 1.5924149 11.994928 6.006397 -5.5621185 3.8290098 -1.1353782 -12.413716 3.0892346 -8.398237 0.218166 -4.4438376 -8.095012 4.1936145 -0.96853364 6.6201973 -5.3147354 1.8295958 -1.293065 -5.6600666 14.712569 9.151262 -0.5980456 -3.7774885 3.6784573 -3.7293246 -8.011871 -14.296632 -3.9993768 -0.8059745 0.35325366 -1.320555 -7.330347 -16.184872 1.1756859 12.898814 6.508903 7.641365 -2.0989587 18.48519 6.928053 -6.7531805 -17.527275 1.1852672 -4.358233 3.5868845 9.168072	Erythrodiol is a pentacyclic triterpenoid that is beta-amyrin in which one of the hydrogens of the methyl group at position 28 has been replaced by a hydroxy group. It is a plant metabolite found in olive oil as well as in Rhododendron ferrugineum and other Rhododendron species. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a primary alcohol, a secondary alcohol and a diol. It derives from a beta-amyrin.
6921591	-2.3559499 2.9272933 -0.78314465 -2.7413292 -0.19567376 -5.3973856 -5.204289 -0.32785344 -1.0936892 -1.713594 5.052073 -3.8194983 0.27478108 2.7047637 0.19010925 0.17025603 -1.0000138 -0.50689614 -8.045726 3.7855184 -5.570739 -2.9149392 0.5733812 -4.7596307 -1.2071642 0.24540482 -0.7078094 5.1158323 0.17828138 -2.9266813 -1.0615865 -4.016087 3.4703903 4.115658 0.6909887 3.9402225 1.6832956 1.1510112 0.346232 1.0512983 -2.6995947 -0.71261036 0.004442025 -4.2434525 -1.4215268 -3.0426316 4.279472 -4.0477433 -0.8840168 2.7401667 5.14411 0.8786275 3.97982 2.20309 2.1299558 1.6025772 -1.7386487 -1.5439181 -4.082121 -0.22656472 -1.2650427 0.3642227 0.32006934 3.2133532 -1.308214 1.5700661 2.4931862 1.5945532 -0.022029378 1.3120413 1.3835766 4.634619 -1.0391327 -1.129415 -3.3393865 -0.38706332 -2.274617 3.0316136 4.41715 5.300661 0.87861 -2.809735 -0.87569135 -1.2653742 -0.26856583 -2.1648655 -1.2586857 2.3236074 5.493483 0.6785608 -1.9868312 -4.094614 -0.13598546 2.3415234 -0.30957672 3.0524309 -0.44664228 1.3064685 -4.62968 0.49527594 2.067685 -1.8219959 -4.111658 -2.2913365 -0.05355814 0.1602448 -0.46532458 -1.9452133 0.14502347 1.6288245 -1.3454369 -5.134182 -2.6083472 -1.5675018 2.7624302 -1.5687634 2.346277 1.6120275 -0.3991055 1.8919176 2.783809 -3.8406084 -3.223984 -1.7869118 2.720245 -3.3319292 4.6177664 3.8659763 -0.39152133 -0.23828417 3.2088842 -1.43831 -6.3652716 3.756494 4.507703 3.1764565 -0.5884616 -2.2374935 3.6055026 1.3779716 -0.45861673 -0.5486022 -0.2586789 0.9644519 5.621921 -6.9919486 -1.4096562 2.4730623 -2.9869876 -0.10508479 2.9461446 -1.5204048 -5.748046 0.48215824 2.1141071 0.16837758 4.511738 -0.84023714 -0.8966406 -2.9739401 -1.3815175 -0.40208632 -2.8457808 -2.7211165 1.7654423 -4.289915 7.868388 3.253456 -3.5408947 -0.70510375 -0.96350235 0.8343244 3.9686246 -1.5389191 2.619235 -3.8728387 3.399542 -0.737606 -3.1972544 -2.0996711 4.026621 1.0561574 -3.3414235 -0.7252975 3.3253849 0.40382072 -4.9923005 2.8459337 -0.24909507 1.03872 5.9064593 1.5335262 0.2802645 -1.7201608 -3.2308297 -1.549491 2.2061474 -1.7976692 -1.0596356 -2.033595 0.6178005 -3.8889508 2.9086397 2.3647676 0.5250332 0.5717894 -0.5201149 -0.53644407 3.069224 0.98205864 -3.2030394 2.4168994 0.75701034 0.9491076 3.3365362 0.9302944 -3.0992365 0.78428084 -0.6812765 0.45924306 3.145012 -5.4657273 -4.589569 -0.5129359 -3.6380372 -0.4657951 2.9189234 -4.1740875 0.50067085 -0.75421584 2.6790788 6.4037585 0.6431731 -1.0080628 -0.026098058 -0.09131431 1.0757936 0.58365256 -1.4023657 2.7544003 0.46973586 -2.227837 -0.2862741 1.3180295 -0.4066599 -1.4035457 2.6815376 1.1013366 -3.822812 0.1059544 1.0600913 3.2923014 2.3103654 -0.84197986 -4.310876 -1.3578194 2.192851 -1.2062813 1.836412 -2.0012484 0.1835117 0.12569916 -1.0923225 2.6479044 -3.2206771 -0.4831484 -1.2568837 0.8975779 1.2695664 1.1337194 2.0079374 -3.1781352 1.5943326 5.570872 7.8286185 -3.2296617 2.8643873 3.4951022 -1.7041845 -0.40372097 -5.773087 -4.010535 -3.9530602 3.826276 2.4058137 0.9441223 2.1073496 -1.6037174 1.7967106 -1.6752629 3.3399305 2.8963885 2.8427122 -5.3993716 2.3746815 -1.0609388 -0.8413078 2.1341066 1.292199 1.5118281	(R)-dichlorprop(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (R)-dichlorprop. The major species at pH 7.3 It is a conjugate base of a (R)-dichlorprop. It is an enantiomer of a (S)-dichlorprop(1-).
10303	-3.0987575 4.665458 -6.7098265 -1.6096117 0.5997028 -6.209962 -7.0402 2.24207 -7.3284245 6.0364327 4.918141 -8.36553 1.7301524 5.946478 5.98903 -0.7750331 2.877041 -1.3331466 -11.912826 5.119231 -4.029856 -1.6545498 1.0120482 -6.13799 1.2200565 -1.7934912 -1.6934233 4.843329 -1.5068638 -9.597352 -1.1163105 0.7991018 0.19258672 4.4094195 0.31356323 4.7999167 0.15607955 4.011362 1.1899439 0.88830537 -3.7286768 4.0955915 0.6608855 -2.880717 -2.230472 -1.6587809 6.6684494 -5.389151 -3.0320823 3.154761 7.0661964 -0.8587078 3.1320677 2.44649 0.70643944 -1.6771243 -4.5838556 -4.4848413 -4.6119757 0.20567217 0.7566116 -0.697109 0.14099915 2.6447623 -3.9572873 4.221435 0.25385106 0.33676964 -2.9589243 2.1012208 0.8791952 0.44277418 -4.2466617 2.1611547 -2.195599 -2.1565974 -3.9163017 2.6535304 8.097841 7.8207197 1.5400403 -4.9467673 -0.8196776 2.6384172 -1.1582911 -1.4991556 2.0846605 -0.3292481 5.1953664 -0.8339042 0.062288243 -4.4595485 -2.5594604 1.3384458 1.6521603 1.3451664 1.2920408 -3.346219 -4.12345 -0.779667 -4.5067925 -3.2671778 -4.4422417 -1.6549363 5.021697 0.8609035 0.74131733 -4.892316 0.6001333 1.2634015 -6.0858555 -0.935434 -6.70552 -4.1553903 5.485789 -2.303845 4.504177 3.495102 -1.6868652 5.1611133 1.814606 -2.6050708 -2.9845176 -2.1783803 7.738048 -4.7884126 4.088657 8.001655 1.5472965 2.7285738 6.2310057 0.5312806 -8.019173 3.4498172 2.3673 0.65310836 -2.9354694 -7.9638104 1.4567729 3.138911 -3.9244993 -0.351047 -0.56815326 0.7168298 10.270168 -4.9418354 -1.2155668 1.2505945 -6.43835 1.1361398 8.31567 -7.701767 -9.184347 2.0830882 -0.40952957 -2.2429051 2.881484 -0.96734685 1.8340998 -5.855309 -1.1990974 -1.6366036 -5.3088655 0.6004772 6.1360226 -2.707919 10.678211 5.332753 -3.2100701 -3.0350676 1.8048627 -0.64145416 6.7831016 2.0029519 4.4822474 -2.6392636 7.0355396 1.0147893 -8.246177 -1.0599177 7.7409787 -0.43618947 -5.390175 -2.0227313 3.3802266 1.1038768 -8.190081 3.3428292 -2.3076768 -0.90031236 8.4486065 -1.9376335 1.1951547 -1.1834273 -5.3812327 -2.7345793 3.3693044 0.3047528 -0.47128534 -1.0266618 0.4754589 -10.47532 0.17545705 1.4688157 2.677186 1.2668954 3.029157 -2.600269 7.4429 3.147115 -3.4935777 9.561103 4.25025 2.172202 6.4308934 2.7551432 -2.4143596 4.7168636 0.21593969 -4.4274983 -0.45356295 -9.259267 -5.6937084 -1.98666 -6.790447 1.6410699 6.7970676 -1.8147794 1.4205565 -3.1077898 3.292308 9.35789 -0.15418711 -1.222768 -2.3509846 2.9172914 -5.5993495 -1.2467328 0.5120956 -2.0484095 0.45912355 -5.122365 -1.7147577 1.7698635 -3.8634148 -3.670167 4.9764934 -0.5741038 -3.6300452 4.553752 1.9531533 4.5426893 3.9346268 0.6281431 -4.3433414 1.2065454 3.2206607 -4.595947 1.6079707 -5.1941304 0.3530812 -2.3647535 -5.187404 2.0984817 -7.051637 -0.2869117 -1.285472 2.3679512 0.37063667 6.1048937 -0.05721505 -1.4986508 1.0923597 9.876535 8.568406 -6.985338 2.228638 6.59255 2.4058592 -1.2683392 -8.2017765 -8.0793705 -2.4389799 6.455451 3.486518 -3.1161354 8.019643 -1.8538158 2.3934703 0.758079 1.1371664 -0.7997397 6.1647916 -2.403507 1.6920776 -4.709915 2.8135993 3.4247339 3.384775 3.585626	Methyl red is an azo dye consisting of benzoic acid substituted at position 2 by a 4-[(dimethylamino)phenyl]diazenyl group. It has a role as a dye. It is a member of azobenzenes, a monocarboxylic acid and a tertiary amino compound. It is a conjugate acid of a methyl red(1-).
161532	9.788399 14.331663 -11.605691 1.0894332 -10.628196 4.096097 -10.965354 3.0012715 -7.0622096 4.2957997 7.9884067 -11.314652 -2.7196503 17.707136 -9.160486 4.6934495 16.100483 6.915331 -1.982326 8.36655 -11.707523 4.4270706 -16.503763 -3.9720447 -5.248692 0.22386968 -0.23548087 16.567526 -3.0993443 -0.7052626 2.4481766 0.020854607 4.8507204 9.922298 13.289899 -2.3139446 1.1776812 -5.080444 -2.5142262 -1.2132266 -7.3166876 -0.52776015 9.369175 -0.43020967 -2.6160614 0.09203705 7.096423 -7.2590957 -6.8283296 -3.0012596 7.9826612 -1.1808707 -1.0287116 1.5651579 -6.5056868 7.559567 0.089320675 1.7248809 -8.309825 -0.51788396 7.0537186 -2.888789 -5.2857385 6.206548 0.103833824 4.013603 1.2005038 12.059949 0.942804 -1.3376316 0.29107356 4.738386 1.8666923 -9.846024 10.290815 -10.621436 1.300953 19.574427 15.805292 10.238496 -8.792446 -13.405897 -1.9328895 16.93288 8.630892 -12.03324 3.883752 -5.281853 31.363497 -17.949205 2.2587461 -4.9110723 -7.0012674 5.1605544 -14.811287 18.022785 -8.783109 -6.2814093 -7.4113803 3.7639613 -0.10248667 -18.091192 -17.717539 -3.1978729 12.159715 0.7458302 -7.2684937 -5.246495 -9.883325 13.592323 -6.287432 -2.973701 3.5592663 2.2021096 16.328365 -8.843829 -4.071241 -4.526937 12.731668 11.11121 -4.325842 1.6806109 -14.757744 -5.008407 12.783152 -11.029871 19.755281 8.336429 4.1704273 17.73534 7.855737 4.0780773 -23.892176 12.273669 22.138756 2.9346485 15.317729 6.5519786 7.055654 15.590691 0.18196657 -4.3593774 4.4362082 17.722998 1.1301229 2.1888838 -12.366139 18.067614 0.6282543 -0.16839907 -5.741684 -0.48021016 -13.864419 -2.6197877 -2.3100917 -10.108677 10.599175 1.4370432 4.8785043 -6.728157 -5.84638 1.6220664 -28.667192 -6.8665643 -7.512104 -15.961933 15.415514 5.700761 -2.7542782 -8.308007 -11.354356 -1.2101635 9.115454 -5.4798136 -1.8006046 -1.4481883 -9.618626 10.599137 -3.492615 10.049082 6.018827 2.1172652 -9.895219 1.7009283 11.230423 -6.8347497 3.649113 5.5166388 -3.8910773 4.171425 13.585548 8.965652 17.263863 -7.5024323 -13.2135725 6.4258327 6.0833135 -4.714172 -2.2030165 4.1617312 10.125956 -7.456209 7.2269955 10.443855 6.9586415 13.870214 6.938954 -5.6872735 -2.3510075 12.87026 7.196283 -1.2302791 2.54216 5.180623 14.847432 -1.9275432 2.9953852 -16.399622 -11.225922 6.007618 13.981208 -13.267719 -6.3426714 -9.477294 -5.7872334 -9.68931 2.3094382 -10.388359 -6.764097 -2.990353 -9.548362 -6.7055817 9.307067 1.6601856 2.6077724 4.8991065 0.6871619 3.3981164 6.1899657 -8.574454 -6.216681 -20.292059 -17.975956 3.5936005 -10.873487 -4.317007 11.765504 8.76525 -5.291809 0.3325452 15.748841 8.850745 8.629884 2.3245103 -10.000608 7.604347 11.333936 -14.128119 2.928033 -8.58936 -14.051757 1.6672435 -12.602955 6.5691576 -19.214142 -8.8772 -3.033706 -3.7222133 13.482419 10.091344 4.0203433 -0.80630624 -5.194153 12.625849 11.417207 -10.712479 -5.342793 -7.850011 -14.463472 -14.022282 -21.309397 -9.718438 -12.782565 3.4431963 6.2787867 -15.435247 -10.169584 -3.8065255 8.340479 5.0772467 -0.48681998 -6.372336 14.448349 -1.367313 0.010897918 -13.265908 4.475333 -7.190643 -5.5579386 7.526933	Desferrioxamine E is a cyclic hydroxamic acid siderophore that is produced by several bacterial species and exhibits antitumour activity. It has a role as a siderophore, a bacterial metabolite, a marine metabolite and an antineoplastic agent. It is a cyclic desferrioxamine, a macrocycle and a cyclic hydroxamic acid. It is a conjugate acid of a desferrioxamine E(3-).
122706347	0.25372007 7.626001 -6.4100347 -4.8965764 -5.0114455 -9.290632 -6.547366 3.5114758 2.2770247 2.9390466 6.899336 -10.144 -0.83417296 12.452691 2.9250934 -3.2520144 10.033225 -0.617844 -16.528063 3.1508486 -1.6580063 -9.944845 -2.2842958 -3.1628916 0.879073 -2.8418524 0.6448005 10.819852 -3.5392754 -6.3225317 -1.8324431 -3.1240296 4.282702 5.8846173 4.018218 4.1601367 -2.326972 4.0021725 -0.7577374 0.992293 -2.8619423 2.0804245 1.4156705 -10.329869 -0.6600368 -1.0612041 5.463141 -2.747178 -0.94999206 5.4245415 7.0827317 -2.529395 2.1820962 6.6790533 -2.4094706 3.6844578 -7.457179 -6.3095846 -4.830497 -1.8470253 -0.2937344 -0.9001175 -5.056218 2.1378224 -4.967024 1.1101325 4.694889 9.05809 -3.6784658 6.5071864 3.6959624 -0.2118319 -4.665144 -1.856156 -1.1264774 -6.0913258 -6.404135 10.959595 10.277574 13.467878 -0.6338359 -7.061621 -2.5246875 4.1695156 0.14886944 -2.3379757 -0.035882894 -2.9611137 9.012732 -6.128839 -1.8555201 -3.037571 -2.1819258 -0.47784388 -2.8889124 4.6422634 1.4785109 1.682357 -7.052567 0.5900246 1.0721519 -11.1100025 -12.8908615 -1.9206574 7.940797 -0.22551274 1.2261528 -4.8030124 -1.2666303 -1.7391142 -4.0445294 -1.35225 -2.3634508 -2.3066947 11.546811 -3.645642 4.3025475 -2.7856941 3.2771351 10.140888 3.1060057 -1.6758144 -7.8737445 -1.6283016 6.7825823 -7.3136344 7.3661623 4.474302 -2.8099942 2.936914 7.4044967 0.94001865 -10.375165 1.1009425 14.961325 5.709708 1.0053489 -1.9722286 6.1495214 11.950297 -2.8099828 -4.9339724 -5.792064 4.969695 9.003393 -4.731336 -4.4435587 3.4536612 -7.18547 -1.7694727 8.50348 -2.3082664 -19.757719 2.770446 -2.950085 -0.5557625 9.747602 2.4564705 -2.335659 -7.8836117 -4.2632055 2.6892006 -2.5300608 -4.682737 6.628256 -7.415741 14.084896 5.60926 -5.6087384 -7.2495446 -3.3698184 3.5160675 7.6812396 -3.7088382 -1.2043257 -2.2352078 4.868334 2.523047 -2.264373 3.4846745 3.7342029 -3.5336823 -11.016099 -5.3271427 1.4726795 -4.8857207 -8.557234 6.613852 0.8322132 1.2154778 6.1728954 3.3894632 1.1578255 0.07105996 -7.8734803 0.064926796 7.6392565 -3.9053519 -1.9292653 -0.12668137 -0.8908762 -12.150928 0.8196952 6.8211126 1.3777139 1.9035376 3.6506958 -3.0455616 8.233766 4.069869 -0.028798709 8.477968 0.18006721 -1.4342933 5.7012196 0.24676462 -0.07698235 4.71796 -0.44163007 0.12899032 1.3453213 -8.615981 -4.345287 0.2973559 -6.8869658 -3.552459 6.7741218 -6.7693224 1.5046656 -5.9618735 5.261423 6.753012 2.8145566 -1.6911662 -3.2047486 0.70770997 -1.6128274 -2.2437508 2.3955798 -5.1290402 -0.3958412 -6.75585 -8.304401 0.62341404 -0.35621896 -5.6239243 3.7044833 3.5569856 -0.33287835 -1.8174466 4.7378464 4.058987 0.12693533 2.2594924 -3.3391476 1.4360048 4.433081 -5.418703 5.2377796 -6.482168 0.44702378 -9.337328 -5.673344 3.344407 -6.2060347 1.5665209 1.6032495 3.5167854 0.96174127 1.940662 5.4111347 -3.0349326 1.6969774 14.894327 7.6368 -1.7666622 4.838937 8.206571 -0.5790561 -4.554856 -13.410055 -8.432313 -5.8184075 5.594915 4.67261 -8.500277 0.9407213 1.9265062 9.354169 1.2170882 2.028178 0.77050036 10.270025 -0.93649995 0.7482117 -7.4506006 6.044286 0.0147516355 4.1651926 8.222122	4-de(dimethylamino)-4-oxoanhydrotetracycline(1-) is an organic anion that is the conjugate base of 4-dedimethylamino-4-oxoanhydrotetracycline, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-de(dimethylamino)-4-oxoanhydrotetracycline.
11963579	-2.057519 -0.88789904 0.17638913 2.7780738 -2.3209133 1.9502084 -1.6889024 -3.1090293 -0.62354773 2.4700754 2.4009233 -1.1911902 3.488841 -1.0139912 -0.6605634 -3.4551191 1.8460187 0.6765231 -7.2509866 1.7518371 3.272376 3.3779225 -2.6919997 -0.08015352 -2.4439478 -0.6919594 -3.4452975 -0.033262357 -0.6410521 -3.3636212 0.118585885 -0.8830409 1.1307899 3.1430833 4.5704265 -4.2791405 -0.57322705 2.4139905 5.2123637 -0.7295518 -0.8468602 -2.2173064 -2.8527641 0.18263066 -2.4091039 -1.1627674 1.4513061 -2.4710956 -5.1966176 -4.3758464 6.3804164 -0.9135401 1.3689939 2.782374 -0.18870457 2.4435008 -1.7326655 0.7190885 -1.19032 -3.2137523 0.66475105 -1.2411577 -0.6904829 3.475734 -0.7646436 2.3381057 0.37541786 0.19056004 -1.6413163 2.529759 0.37587497 3.12574 -6.700892 -1.4587407 -4.9636116 1.0067343 -1.4303466 -2.9755251 2.5075731 4.3921237 0.6041936 0.32446653 -3.9192026 7.7111664 -3.5524433 -3.6422534 1.2935199 0.1367352 1.8964642 3.3731272 -1.7108229 -4.175172 -2.5854728 -0.25472015 -1.8255477 -0.38440952 4.4326005 -2.5881608 -1.0145986 1.8137755 7.5668507 0.22906004 -1.6211957 2.016204 -0.74103165 1.2881436 4.2719584 2.3680482 -0.46112642 4.0477633 -0.12495741 3.2422354 1.9238431 -3.353481 1.8104178 2.2048445 -0.47216678 -2.5632324 0.34860256 0.94866866 1.5078824 -5.262545 -0.47291648 1.1217446 -0.7745333 -1.9000301 4.3756213 -0.30645755 0.85893583 2.3660557 -0.7843028 -3.8047326 -0.839578 -1.2968478 1.908444 -3.055422 1.8831339 -2.5914464 1.2018545 -0.08450299 -1.2865864 1.9116546 7.2178187 0.43327522 3.8475819 -0.70894957 -5.247946 3.9886374 -3.766128 -0.9183626 -1.4831084 -0.9726734 -1.3580601 1.9275593 2.1166658 1.8809191 -0.3012247 1.5254658 -2.3157165 2.5729964 2.5672147 0.88319135 1.6506932 3.5018957 1.8360566 -3.619457 5.606682 2.81991 1.225176 -2.2206664 -3.395181 -0.5293549 2.0893002 -4.612862 3.2603993 -1.8877571 3.727457 -2.3996248 -1.2960619 -3.166692 -1.0652214 0.21647519 1.5732248 -4.6734285 1.1992824 0.6504887 -7.577753 -0.41539174 4.957549 -0.77143514 7.5790625 2.791479 -2.1661425 -0.8205078 -1.4450023 1.2910125 5.041943 -0.8944661 6.02475 0.25395742 1.8377609 -1.0710248 3.5453982 2.650613 0.24297199 -3.8216903 -0.057948306 -0.5755116 3.2123353 1.7081534 -3.6130052 7.2514553 1.3397332 -1.5778714 6.7298403 2.5456161 -2.7806308 6.8205776 4.3090954 3.2840354 4.0119004 -5.253519 1.4102958 -0.34123284 -3.5929437 -0.42354172 -1.3721995 -5.1606655 2.789588 4.3907886 -0.33004305 6.4200296 -0.79931974 2.0553617 0.7293661 1.5520976 -3.2354047 1.2372814 -2.334529 -1.4655488 5.196184 -5.5574865 -2.5569065 -0.7189593 -2.7876558 -1.8852079 1.544816 -0.42129615 -4.9815927 1.8331232 -0.56067955 2.0974352 6.573966 6.521466 1.3566644 3.46952 1.1707811 -7.1535044 3.5966074 -1.3212492 -1.8605629 -0.497366 -1.3484597 -4.6624684 0.7537832 -3.8157225 4.55877 4.115894 4.080583 -2.010316 1.2279172 -0.3564121 2.4723577 9.383497 4.448957 -2.1931553 4.124026 9.691275 -1.6124102 -1.5553043 -2.7657216 -6.2471776 -9.647426 -0.2157404 3.714727 -1.3037587 -3.6052403 0.88661885 -0.4277392 2.1987967 7.6125364 -0.15275306 3.7200305 -0.95853806 1.43967 -2.624836 -1.9317026 4.917572 8.254709 -0.12292217	Sodium nitroprusside is an organic sodium salt that is the disodium salt of nitroprusside. It has a role as a nitric oxide donor and a vasodilator agent. It contains a nitroprusside.
118796913	3.220129 14.002754 2.8179345 -9.384978 7.746035 -20.770338 -8.756701 14.456606 1.1145821 8.410042 10.566803 -19.118608 -1.4961076 8.34314 4.5336113 -6.7232604 1.2271248 4.800518 -26.91107 5.7377386 -14.187971 -10.673797 -11.078358 -18.556026 -8.441937 8.786376 -2.3462462 15.641202 -6.6674433 -11.996696 2.201178 -3.1986303 3.4912581 8.678812 15.419114 5.9495244 -3.5045047 20.450693 1.0956982 3.4003975 -10.35475 -5.900848 -1.062874 -5.620892 -15.63556 -2.097636 3.1245842 2.9304397 -1.1285493 12.185689 16.491264 1.304318 10.7805195 10.013195 10.452247 -9.714099 -2.12449 -6.2738314 -5.4615674 -6.569233 -2.5266838 -13.507182 2.431424 13.101042 1.6528642 0.75474006 -0.5980955 0.52516055 3.569269 0.49290782 0.10673416 -0.19438416 -10.855837 8.817025 -3.6834545 -0.37572068 -10.843198 13.953746 5.4171705 6.94212 -7.235046 -8.2048025 1.4466269 8.621093 0.8640034 0.40269056 11.981276 4.88957 17.817865 -12.521155 0.35177085 1.139866 7.320122 -2.4757316 -2.2051895 -2.8940966 7.3271923 -1.2620369 1.7306542 5.8806744 6.9645376 4.279078 -14.5544405 -1.0440825 -2.7599285 4.4599447 6.4188046 -2.0728965 7.371268 15.736285 -11.079454 4.8210115 -10.432973 -4.594758 14.548514 -4.6231947 1.769444 3.1843581 15.512665 16.134554 20.000902 1.6060796 -23.457365 -1.6953061 13.732539 -24.888414 21.980097 17.482243 0.07721807 13.070252 14.463396 -4.0232854 -13.521866 12.536242 23.499132 1.8012688 7.995154 -0.6492915 22.809746 9.540952 -6.0166516 -0.99481565 3.9648066 11.7013235 26.178267 -21.314245 -8.169039 23.010952 -21.595238 3.419239 16.875406 -1.6380337 -22.47582 1.8933609 -9.314457 7.3510413 17.389248 17.80809 22.574106 -7.699165 -13.425984 1.2993481 -16.72613 -11.649502 12.274598 -6.851432 26.671886 14.56199 -8.779091 3.6205325 6.826405 7.3885455 9.495902 -5.023065 1.0509468 -4.2196107 19.045918 3.3913624 -10.022272 -9.188292 2.647306 0.7503383 -8.1822815 -4.6784 15.195779 2.008748 -4.8831415 -1.6214485 3.6549287 4.9127474 15.832531 11.62416 -3.5719862 -1.5569913 -7.837915 2.5856197 -0.8581348 2.5858023 3.2084618 -0.6589329 -7.316996 -9.801541 8.973805 11.969291 5.2374315 -5.5448112 2.0384119 -4.775797 8.803735 8.482538 -2.84587 4.342172 4.9938354 -2.1937704 -0.17721388 6.371199 -6.352211 4.739361 10.939652 -8.029256 -2.975331 -11.083645 -11.986498 4.9520335 -24.390812 -4.293279 -3.2406085 -5.0259824 -2.9876933 1.5833124 -0.49542427 10.741315 -4.910019 -5.571372 -2.343233 2.7182178 17.52587 0.0499911 -4.178573 -1.1797106 0.45039997 -10.50415 -2.2571566 -3.6325104 8.0316305 1.5938482 5.2440853 -6.524372 -5.6416183 4.8527308 9.962282 5.594643 2.269368 1.2843232 0.3930831 4.765956 4.7523627 -20.942741 -10.61127 -9.295214 -2.9923375 -9.550386 -1.4827842 0.31332064 3.3726616 -4.042608 0.2247337 -3.5448248 7.3635178 -0.27733362 -4.3108387 0.77956593 6.7322907 4.0954704 16.271095 10.96053 0.17931846 -8.061631 6.442281 -0.826325 -4.060138 -10.532012 -6.6537457 -1.0365102 12.588308 -5.174771 3.0495782 -6.6686525 10.3784685 1.0619364 12.503582 2.5088074 13.930199 -3.4153392 6.1208243 -13.451322 4.979755 -0.04142624 4.686079 8.868146	19-(4-hydroxyphenyl)nonadecanoyl-AMP(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 19-(4-hydroxyphenyl)nonadecanoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 19-(4-hydroxyphenyl)nonadecanoyl-AMP.
11807837	6.429881 3.902136 -2.2533748 -0.7284555 -3.1242352 -2.9710517 -6.135937 -1.2534289 1.4009148 7.763361 5.76332 -3.9684649 -0.61484206 9.521443 2.4571095 0.82968193 9.302855 -0.9441422 -5.312165 5.4878383 -5.4194922 -7.0648904 -7.563553 0.21076353 -6.3243914 1.7831564 -0.51526093 11.918951 -0.17851517 -4.869708 1.525113 2.0694957 -0.7846059 4.8154454 8.683476 -0.95859355 -0.41335708 3.5070064 -4.1056385 0.0019502491 -5.028192 2.72238 11.899083 -1.1867393 0.61422396 -2.6508899 3.3410373 -3.1795583 -3.0277827 3.0624943 5.7195907 -4.369296 4.2264166 -1.9295425 0.75752324 6.8998017 0.38251328 5.028889 -1.6337457 1.0153612 6.278998 -5.2062483 -3.7042894 8.379792 -2.982233 -1.7370509 0.8491139 4.784403 1.6764865 -2.8964353 -4.8775315 2.0285904 -3.2661576 -2.2019386 5.2455645 -5.1315455 0.6215091 7.9298677 3.7885435 4.1266823 -2.3155625 -1.9819648 0.17730585 6.4535637 2.3005824 -6.7448792 3.7125397 -4.7291784 10.223478 -4.9000645 4.9458857 -1.7565532 -3.5972674 2.593461 -2.8011525 4.8201694 -2.9292996 0.6662345 -4.5362716 -1.6681371 -0.5162886 -9.122516 -7.0855603 1.2141845 6.649688 3.0816011 -5.433308 -8.376241 -5.994184 6.3205404 -6.440478 2.1847675 4.792261 0.2880262 6.932409 -4.6007075 0.59803087 -1.4389353 4.8731837 5.479241 1.916322 1.9868845 -3.0593948 -3.0518925 8.028369 -9.013836 8.527846 2.30732 -2.662264 7.836426 3.2185674 2.5915494 -8.252774 1.5052334 7.232313 3.3223393 5.120733 3.9259229 4.989229 6.835286 -3.8648155 0.3012226 0.8220229 4.006623 -1.0908471 -2.3743863 -4.6552024 4.078542 -3.061961 0.13893548 -3.313511 -2.1358058 -4.736577 1.5618464 3.4751425 -2.3409178 4.45574 2.2987783 3.9838676 -3.51083 -4.1521153 1.2976304 -6.982063 -2.705745 -8.88351 -2.4696121 6.056731 1.1425319 -4.116172 -3.3456874 -1.2643603 2.6887965 1.2096611 1.0989361 -2.0781474 -2.3003838 -2.5518222 5.532162 -1.3588752 4.0978975 -1.9086475 5.6636267 -5.9054847 -0.82622135 5.2586913 -1.2369463 -2.5480638 0.96336037 1.1893517 2.0094225 6.6104045 4.7712007 4.1471133 -4.9432163 1.218189 1.0159616 5.912761 -0.60558283 1.3622329 3.428556 4.1425686 -0.9349618 5.0142417 6.354007 4.364763 6.0533257 3.9064214 -0.98087573 1.1440169 5.6031976 -0.11667758 -0.68290466 -3.1086025 -4.1418457 2.348893 1.8478804 0.5333238 -4.485828 -1.8461555 -0.0041108727 5.791487 -6.247469 -3.5333252 -1.094439 1.7147979 -7.127492 -2.4583006 -0.48847488 -0.11677221 3.825894 -1.3087875 -0.83679986 5.1454053 -1.9172932 1.6080701 3.5413783 2.6874743 0.8668137 -0.15163927 -7.209701 -5.195517 -3.0687158 -4.8697877 2.181952 -6.357423 -2.04174 -0.009018034 5.4172444 -2.9911244 -5.3625164 2.2790895 1.4533619 -0.90875566 2.4413857 0.2058805 7.342185 6.0447435 -3.8974159 1.8502303 0.60355854 -7.2605343 2.5245807 -5.837126 -0.31188583 -6.5619597 -5.3524942 0.51420367 -3.1393542 4.4404902 0.51503944 -0.6147499 -0.8875336 -4.466864 6.0240417 5.663805 -3.464127 -1.3978742 -1.0345792 -3.107957 -6.3777 -8.121867 -4.069625 0.07553223 1.6997492 -0.06761514 -6.4227457 -9.760377 -0.6996957 6.935018 3.6187449 0.4300329 -1.758342 10.151883 0.9623477 -3.225758 -9.234732 2.1060915 -3.83557 -0.31913984 5.0211086	(5alpha)-androst-3-en-17-one is an androstanoid that is (5alpha)-androst-3-ene substituted by an oxo group at position 5. It has a role as a human metabolite. It is a 17-oxo steroid and an androstanoid.
16743993	-1.4444607 0.86881006 -4.0603766 -2.7014892 -3.5714962 -7.514391 -5.646968 3.6195185 1.8994946 4.20575 9.76503 -10.302033 -0.028357401 15.536416 10.357446 -2.9681175 11.081364 -1.1258277 -16.691252 0.94131255 -3.7773244 -11.573729 -1.3072726 -4.4642496 1.549433 -1.5759778 0.18112698 13.778167 -2.7191863 -4.3678193 -0.9048708 -2.3434074 5.185013 3.964632 4.2888117 4.3882155 0.55312604 3.5760787 2.1723447 -4.880135 2.0561438 0.6636958 0.47130063 -13.6765785 2.2132282 -1.4876144 7.459149 -4.1112957 4.0576324 9.505442 7.0587935 -2.7763863 7.3937902 8.5221815 -0.55033135 5.1768246 -8.854368 -5.0028114 -3.7358732 -4.356663 2.9870842 -5.038905 -2.6297998 4.556721 -2.760088 -2.2709517 4.9368415 4.6972346 0.5286803 4.9085665 2.8800664 -4.0162134 -5.677742 0.13818973 -1.2444441 -5.824715 -5.7808013 12.162384 10.1708975 6.5579348 0.12185064 -4.8006725 -2.0277138 2.5916386 2.9468665 -2.2277334 -0.7541728 -4.954882 10.1329365 -3.4781642 -0.056791842 -5.5817 1.6311426 -2.584562 2.8720222 3.6954892 2.929949 2.328485 -5.092766 -2.298761 -0.099933445 -11.302904 -9.822152 -2.1660805 5.730411 4.014287 0.8741758 -4.453239 3.5227866 -2.1811602 -6.724 0.62563115 -4.941952 -0.6993886 7.3459635 -5.5456715 -0.3417607 -3.0869977 5.772338 12.318132 6.922456 1.1451292 -2.4614267 -1.6812844 9.35927 -10.895061 8.1109 5.544846 -7.0309205 6.749232 3.928879 1.6395113 -11.247667 2.538137 14.864682 6.569505 -2.7502868 -1.5249782 7.8916264 12.951292 -6.485379 -4.4547076 -3.3798816 8.910029 10.064271 -10.837197 -2.5802112 -0.4284959 -9.410275 -1.6250983 4.4429936 -4.0215297 -19.54322 4.9243603 -2.9348307 0.93054026 7.4560776 4.650006 3.042951 -9.136479 -5.2270565 2.9226236 -0.41018528 -8.350996 8.823785 -2.667209 10.869512 8.03874 -6.53224 -5.677746 0.908772 8.938624 5.751834 -1.272419 -1.139427 -1.6674343 4.9664783 3.2930856 -4.374139 3.2237203 3.8142292 -1.8845707 -11.913278 -5.807591 5.6119633 -2.420653 -10.6835165 6.3759613 1.4090837 2.663579 5.7615986 2.16378 1.0676008 0.5727174 -3.9366853 -1.1467769 7.622305 -2.8675852 -1.8752348 -0.46845713 1.9336388 -8.072293 2.9264524 5.3404927 -3.5281966 -0.1699135 1.7203639 -5.191606 5.1882844 0.7647304 -5.9816437 8.32473 -0.36538723 -4.9509144 5.5060716 0.1070672 0.54666066 4.75038 -1.1649885 -3.2226334 2.8810673 -7.389156 -6.456232 -1.3009503 -6.6416197 -1.7912134 7.5192795 -2.783322 4.8747735 -4.2255845 6.5596075 9.849073 3.377954 -4.2879276 -2.843121 -0.4144983 -0.98907125 -1.1622745 -2.610848 -8.670951 1.0268534 -4.779188 -7.1192107 -0.16210884 0.012034744 -0.4796404 3.748597 1.227199 -4.93632 0.9541048 1.8122963 6.4637737 3.7664473 1.0499147 -3.393718 -1.3973479 4.763122 -7.1967697 2.479059 -7.8616133 -1.0236521 -7.8820486 -6.7773085 6.091398 -9.294639 2.3398492 0.6467171 1.4819444 2.89668 4.6217713 6.14756 -5.359919 -0.5148798 14.39095 9.690962 -1.5801309 5.1100707 9.246659 2.7676115 -2.8921547 -14.622906 -3.166089 -7.63302 7.0271006 7.2780538 -6.5131626 -0.27487177 2.0231967 11.446882 4.766886 3.8147917 2.0004363 10.6454735 -1.0777242 0.10908474 -6.9669075 4.4030814 -1.5976529 3.2590218 4.044869	1,6,7-trihydroxy-6',6'-dimethyl-2H-pyrano(2',3':3,2)-4-(3-methylbut-2-enyl)xanthone is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy groups at positions 5, 8 and 9, geminal methyl groups at position 2 and a prenyl group at position 12. Isolated from Garcinia lancilimba, it exhibits inhibitory effects on human cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol and a member of pyranoxanthones.
25245502	-0.9477926 1.6224142 0.54209447 -2.2311232 2.1759236 -2.0124993 -3.2779129 3.2943413 0.17690511 1.3399605 2.2263718 -3.548018 0.041008353 3.756318 0.43391165 -2.003687 -0.11977273 0.89317167 -3.388444 1.7101378 -3.488456 -0.13405782 -4.616429 -2.2054422 -0.7695422 1.2135332 -0.5315013 2.0711687 -0.95792073 -2.6056564 1.0142931 -0.76107025 0.31583518 0.48563644 1.9035062 0.35407305 1.6957903 2.3084044 0.4079185 -1.1079073 -0.7396968 -2.3949142 -0.60582495 -0.4566165 -2.9220521 0.53884494 2.3188262 -0.34096307 0.7474343 0.81917924 2.5033896 -1.0176234 2.327903 1.8353654 0.16741446 -2.1188867 0.33039188 -2.5539079 -2.421829 -1.2592468 0.1373653 -1.4299102 1.6476036 1.2711031 -0.5589712 0.49278003 -1.2118365 -0.70490754 0.78758216 1.1315882 -0.8472691 -0.28316772 -1.8415855 -0.64042866 -1.315543 0.52770627 -2.2717276 1.4935098 1.9531655 3.1429722 -0.18093954 -0.6388984 1.6358321 2.3996947 -1.0477821 0.012223765 3.8532333 0.95573646 2.3933642 -1.2690128 -1.3099482 0.22888392 1.52497 -1.0975616 -1.6850019 0.5372767 -0.39911592 0.7388855 -0.6710809 -0.018341564 -0.7219996 0.48321453 -1.891892 -0.15659504 0.74635684 -0.36490548 2.6477726 -1.843616 0.096477926 2.9111464 -0.7540529 -1.4493692 -2.2258337 -0.3951125 3.0298815 -1.2480191 2.189808 0.43852875 2.5619545 2.0462232 3.2845888 -0.6007677 -3.3663263 0.56968 2.2707548 -3.553755 4.242123 1.7709289 1.5406644 1.7101475 2.6162496 0.38533616 -2.5498555 2.2527156 3.3028455 1.0982767 1.0644996 -0.5884929 4.602124 2.8519568 -0.3123429 0.21632001 1.7731385 1.9175353 3.4186797 -3.1373048 -0.2748513 3.798526 -4.325093 1.045349 3.2838938 0.038517 -5.2151732 -0.39297542 -1.1895782 -0.13122648 2.2905343 2.5987837 3.3699605 -1.5402457 -1.4971063 -0.035698473 -4.2126727 -1.6933486 1.6559987 -3.1322753 3.7376292 1.6964195 -1.5155901 1.349976 0.9057978 -0.30597228 3.0856218 -1.1402333 1.4091287 -2.101819 1.805929 0.32165977 -1.0210007 -1.3242962 3.0316713 0.3521673 0.8578462 -1.6045331 3.3703756 -1.4147744 -1.6674415 1.5755529 -0.10544312 0.67627865 4.6116343 0.9084496 -2.3643036 -0.9737197 -1.8996637 0.057127133 -2.8318582 -0.12985112 1.551192 0.9660598 0.33451045 -1.8676877 0.6063596 0.6220409 -0.83521396 0.93347543 1.384892 -1.3807623 2.1585588 1.5163716 0.30933613 1.3675623 1.2989345 1.9560732 -0.67929894 1.6506873 -0.7236672 1.5614167 -0.2838042 -1.5068426 0.84649587 -3.6142097 -2.2363553 -0.3360007 -3.3291974 -0.38891613 0.26087365 -1.5708237 -0.5281074 -1.2344074 -1.1984739 1.9627283 -0.6023854 -0.8040628 0.7565851 -0.08861096 1.8676695 0.54845476 0.83136046 1.9248899 1.3533604 -1.8074555 -1.9937139 -0.8046763 1.3850088 -0.9709977 0.15700515 0.24566947 -2.8787034 0.4381554 2.2421474 2.523489 2.5857015 -0.28940955 -0.8838841 -0.04278426 0.7218709 -4.6878033 0.14975575 -2.3386219 0.31615484 -0.27068472 -1.6485938 0.49248016 -0.61264724 -0.12153273 -0.3250876 0.71094537 1.1689647 1.7986888 -0.25288945 0.4228232 1.1429775 1.0510398 4.5806265 -2.5843267 1.3411349 -0.34646952 -2.2506323 -0.51211333 -0.17877886 -1.6387174 -2.580321 0.9349724 2.4675045 -1.805552 0.12174545 -0.5814488 0.9791877 -0.52259225 1.847222 -0.021908104 2.3586316 -2.7353952 0.0049401633 -2.9294372 -0.6523426 0.7579776 0.24452594 0.56115216	N(tele)-methylhistaminium is conjugate acid of N(tele)-methylhistamine. It has a role as a human metabolite. It is a conjugate acid of a N(tele)-methylhistamine.
126843451	-2.482604 13.842058 6.453195 -1.6181426 2.7818527 -34.20167 2.1499047 1.0767215 18.82379 6.5208335 -2.1592665 -10.080937 -17.186039 11.227167 7.0143533 -4.9398413 7.9404716 -11.430403 -41.006363 18.532915 -10.581442 -23.089556 -17.600592 -11.608604 -15.6554985 6.23972 2.2245302 10.824761 1.0158474 -8.704924 3.12026 -2.2762156 5.6987853 15.799595 29.664366 0.6693202 -9.384335 19.4617 2.8588147 1.7447758 -19.552383 3.3898695 -4.170232 1.7952186 -7.050651 0.4960145 -2.7282736 11.758559 -2.0135803 35.087444 11.278635 -4.1477532 15.949637 2.0046325 24.131187 -0.0086482465 -5.6608276 13.554185 -5.6694508 -4.7579446 4.5418653 -13.725006 1.7514223 11.599782 -8.531912 -0.640543 5.663895 7.009068 -1.5288063 -12.015538 1.2923812 8.251569 -15.12871 8.62236 -0.17874056 -11.1699705 -26.678242 20.988567 -1.8532441 5.806813 -15.123103 -12.712011 -7.574985 6.395258 9.091558 -3.2818232 14.440671 6.2050247 14.876521 -7.297392 -1.3350028 -0.24912445 -1.4954284 3.840668 -2.7791963 -10.3346815 12.442911 4.474152 1.6733127 -3.4538343 15.972475 0.018916517 -21.98055 -0.5976717 13.661141 8.630801 0.063347265 2.2836816 3.4143047 8.483607 -12.33087 11.29591 5.9457035 -4.112793 24.231056 -16.23707 -7.1841464 8.521307 17.965517 14.987824 18.200209 6.5642366 -22.106384 -6.267012 9.125493 -35.108772 26.911667 14.44172 -20.619211 13.542734 2.4629736 2.764284 -17.591358 26.124582 36.696507 8.32875 10.193675 -3.9419577 26.484406 21.439447 -15.748299 0.6601622 7.1355095 7.3800273 38.031673 -14.942473 -15.30849 28.808083 -22.786182 5.5105867 17.476097 6.797732 -13.820865 5.1758156 -2.9728055 13.325646 32.153778 17.834167 33.38538 -7.1961994 -31.0868 1.9952959 -14.311803 -2.1114435 11.17165 -4.461763 48.746124 13.447244 -16.6378 0.74927247 13.9109 18.848005 12.983141 -5.6058497 -5.0223255 1.1878598 22.833284 19.423883 -8.677611 -5.743164 -16.872974 3.761011 -18.093077 -1.2795585 4.823911 -4.4550076 6.0845003 -14.254806 6.2466025 -0.4218879 12.627525 11.643896 3.0890489 11.132783 -0.3773383 12.750593 2.706963 3.7345839 4.4543476 3.0558798 -0.58805597 -2.3084426 10.399876 23.082186 9.33767 -3.4667966 -5.3097315 2.0593038 -1.338529 14.231183 1.8230629 -4.325153 -12.47727 -9.622953 -7.4275055 13.140988 -5.346523 -0.33073846 9.098572 -11.170525 -5.1387734 -3.0188878 -1.15769 16.068974 -10.656301 -16.93151 -17.330696 4.057917 7.12102 7.785582 0.63819504 5.76568 3.59014 2.5624716 -4.2267847 3.2754273 22.06884 -0.5067247 -22.310556 -9.064964 -6.3083663 -4.42727 -0.95214623 -1.9814823 14.860124 3.8245237 3.1136804 -11.883445 -4.2037735 -2.296322 7.1464095 4.5651317 -11.16798 9.791289 12.158802 13.745808 1.3963163 -27.86007 -11.588943 5.413538 -11.938275 -11.282731 4.7987113 -2.062972 5.6013637 -8.160889 12.942011 6.105501 16.021072 -3.177606 -0.9513101 2.1235979 2.5817633 1.3572071 25.878656 26.027723 -3.0361733 -13.142438 11.407586 9.201777 1.6509873 -7.9348674 2.2838047 -2.2031946 18.231329 -14.367601 -9.22168 -6.932909 20.549295 6.4380097 8.428872 -8.887329 28.910345 -2.137294 8.410305 -24.44048 -2.2869163 -7.4331994 14.19912 7.3503456	Beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-GalpO[CH2]5NH2 is an alpha-D-galactoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is an alpha-D-galactoside and a tetrasaccharide derivative.
15301053	-2.407625 2.2102757 -2.2605047 -2.6494398 0.97225684 -8.511782 -6.908577 3.3498735 -0.24821848 0.88283634 6.664804 -8.620118 -0.6187623 11.111053 7.0582094 -0.9438085 5.48689 1.094548 -11.565553 4.957642 -3.037393 -7.309423 -2.5766637 -4.959533 1.745798 -0.80520207 -2.5573864 8.206009 -1.7406844 -2.8147864 1.250495 -1.5862567 5.1299677 2.9749124 1.2673632 3.7038085 0.1415073 2.952998 -0.080882184 -3.5978396 -2.4497192 2.1349747 0.8088565 -6.0382905 3.9960394 -4.1471395 8.968684 -5.1202874 0.9887236 6.8592277 6.819442 -1.2785237 4.649341 4.4557543 -1.8333752 2.5072424 -7.742184 -4.6508937 -3.7986403 -0.5123847 -1.2346241 -3.3090317 -3.3155134 2.179664 -0.88230056 -0.3007295 2.385155 2.2605293 -1.0965271 4.3665824 2.4640746 -2.1057668 1.0372484 0.78556085 -2.0590608 -4.163749 -7.6707773 12.768891 8.7157955 6.2599263 1.426012 -4.235963 1.8535953 0.5248586 0.9154364 -1.2882687 1.0866923 -4.345384 11.512653 -5.0850697 -2.2913291 -7.0950627 -1.895503 -1.4620376 0.04347983 0.84680665 1.041303 0.86186063 -4.7132115 0.3470197 -1.5519456 -9.033311 -8.099467 -3.5645998 7.467808 2.6295938 -0.16635393 -5.3684936 3.4193065 -0.9394326 -4.3934875 -1.0762357 -2.319041 -0.090247095 9.237171 -5.383929 -0.11242722 -1.6389351 4.1802955 8.391431 4.1992416 0.04668238 -4.3621106 -1.0534204 8.723783 -8.188769 5.5077596 7.3677115 -4.171393 1.9387461 2.1008723 2.1573915 -7.2228656 0.6970252 11.398567 6.7050056 -0.8190676 -4.744557 2.483281 8.538168 -2.1051836 -1.8714927 -1.2033179 5.8973675 8.704145 -6.188812 -0.43843493 -0.53348047 -7.9048257 -0.7757523 7.972315 -2.9804077 -13.548652 2.2901752 -3.150823 1.6681646 6.340536 -0.4395281 -0.5638919 -8.75448 -2.8152142 0.22959186 -1.310706 -4.373483 9.12907 -2.8826447 10.869345 3.8078952 -1.843479 -5.7501473 -0.48444843 2.3851347 7.116168 -2.8196537 0.31263077 -1.2084446 3.7558088 1.7130072 -3.8138459 4.899157 3.24146 -1.3280663 -10.351743 -3.8712785 3.5230541 -0.77070034 -4.7584796 3.3230612 -0.1489752 1.7638257 6.029997 -3.3035948 0.38899213 1.9348273 -7.016346 -2.599317 5.695377 -1.6519411 -2.349252 -1.5572727 1.7927015 -8.390278 1.6287 3.8420734 -0.0041496456 0.25847572 -1.4875202 -2.4538422 4.2804384 2.0568721 -0.92087793 5.623381 1.3371038 -1.8868153 5.2342834 2.439079 -0.070795566 3.282848 -4.2860465 -3.51106 3.3275464 -8.999263 -7.03165 -4.5178 -4.8070707 -2.0573747 7.9889607 -3.882554 2.5620584 -5.5280504 3.5972097 7.765464 5.2711015 -1.8354149 -3.8225741 -0.25618356 -3.6621895 3.0631258 -0.5347578 -3.6382198 0.47297922 -8.667137 -8.358684 1.4266464 1.9453993 -3.39765 4.6219354 0.4656213 -5.338252 0.41989627 3.0046399 7.0804267 4.5630336 1.0852722 -4.812628 -0.5554002 3.8762767 -5.7636905 0.29582363 -8.673319 -1.1647474 -6.397691 -4.7833004 6.0761223 -9.505912 -0.38985378 -2.938794 0.8409965 0.2643049 6.467384 3.0234728 -3.7266023 0.017776294 10.132902 11.422382 -3.322359 3.8004215 5.2656517 0.092720695 -0.8215158 -10.83043 -6.2562056 -5.131286 9.020352 5.2594194 -6.0349855 2.0095556 -0.8473287 9.0442095 2.002438 0.21425158 1.4784906 7.8284993 -1.9686728 3.187849 -6.2195997 2.2574005 -3.2460845 1.3994693 5.9550385	5-hydroxypseudobaptigenin is a member of the class of 7-hydroxyisoflavones that is pseudobaptigenin substituted by hydroxy group at position 5. It is a member of benzodioxoles and a member of 7-hydroxyisoflavones. It derives from a pseudobaptigenin. It is a conjugate acid of a 5-hydroxypseudobaptigenin(1-).
131708334	9.127655 17.979412 5.6787496 -13.135579 -1.8476107 -12.971628 -12.072483 6.418147 -16.454668 14.035806 25.67635 -12.621737 7.8752847 0.2769442 1.6327035 -8.816401 7.552653 14.403576 -23.498816 3.4584422 -5.505008 -3.6760213 0.8010067 -19.775753 -11.73697 11.494226 2.094439 22.67074 -11.888893 -13.004769 0.10013278 -12.111069 -8.048415 9.36866 26.271477 14.426974 -2.4611812 22.821842 -1.4503325 11.687195 -0.05931531 -18.52319 -4.936095 -7.250686 -19.43044 5.332749 -0.116370976 4.918817 -6.642179 8.937 20.837776 10.351509 15.92791 12.314672 9.379915 -14.082371 -1.9770983 -0.46774584 -2.4157493 -8.970414 0.21366885 -21.04813 -0.9942318 26.273722 8.833975 3.3354855 4.349588 -2.1475816 12.964412 -15.894046 5.9159203 -2.4385512 -11.103487 6.508989 -3.5992231 6.11419 -8.666526 17.14117 8.46645 5.5600114 -9.610969 -0.51104844 3.321364 18.743773 4.261361 -0.56630063 2.8292465 3.836921 24.736618 -17.500992 4.880426 7.9128847 16.933033 -6.074046 -5.5598106 -1.6016959 4.5426707 0.43556786 8.702005 10.207681 11.558057 5.522747 -11.755626 -2.538855 -20.28376 9.743588 0.9860346 -0.7950961 10.279049 18.281712 -10.920941 3.20629 -22.217632 -7.6812086 1.2093676 6.23003 -14.691234 11.731661 15.047673 17.523762 30.350828 1.3240077 -1.2587864 0.8631578 18.42961 -39.71486 21.051981 29.583986 -5.26892 22.77551 22.242508 -15.504512 -10.3584385 8.369836 19.116701 -7.1340814 10.17504 2.1933742 25.942133 8.27003 -7.8590436 -0.07240242 3.417155 9.605247 21.397995 -33.326336 -6.839982 24.1728 -17.99332 -0.812348 1.9326494 -1.4451892 -21.063055 2.948603 -6.376864 6.0522857 4.9094615 21.571487 32.223934 -6.494046 -23.605484 11.093031 -7.3934155 -12.760731 19.45309 0.7547579 8.384084 21.19947 -11.954904 13.681234 5.940225 17.385258 -1.5507265 5.706622 -2.4399564 1.8036432 27.868147 7.8253655 -14.704259 -15.3596325 0.6238285 6.276376 -9.805223 0.008254342 14.337392 5.6272917 -5.9920845 -1.3442845 10.570678 15.281727 3.190744 26.81308 1.2240671 -2.7481406 2.613835 7.8703814 12.171609 10.382997 9.218405 5.643988 -7.8982797 1.5238252 7.3327904 3.9707475 8.286893 -10.348868 2.1160817 -6.1450596 5.9667783 -0.4615463 -10.190856 2.5518916 13.806423 -19.734318 4.0090866 -5.9035883 -0.6585829 -11.075818 18.647419 -7.2203646 -9.237355 18.06439 -14.007502 9.486534 -36.23566 7.9492044 -15.289973 -2.6602824 -11.850821 11.236093 9.343987 6.2906885 -4.881245 -12.8848505 6.152752 1.2036388 25.707235 -6.2784095 -15.2817135 -9.402942 -3.2219534 -2.8607116 5.355385 -7.0824833 3.2869606 9.268968 -2.20783 0.33009073 -6.739339 24.341553 17.105679 1.2824073 -2.2178252 1.60622 8.572905 -9.386028 18.10913 -10.662079 -16.959627 -10.772901 9.533718 -10.230629 -4.9512734 -9.811856 9.70868 1.3854952 8.614617 -9.407211 17.695848 -7.2505875 -10.890592 -4.1042237 2.8992684 3.4488683 0.24241704 29.22106 -3.2256436 -4.1957645 17.375008 -8.257709 -11.019616 7.4719505 -10.038958 1.767943 17.187792 14.609922 4.530753 -11.930882 13.522539 14.25677 13.718444 4.9863954 12.241693 -3.2064607 11.185078 -5.6860604 5.3904843 2.631459 3.6539423 7.120343	1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl substituent are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate.
13754	2.8992765 7.392417 -1.1217985 -3.5830228 -0.28584635 -1.5283784 -4.1603394 1.7137848 -0.7438508 3.041318 8.185491 -7.791145 2.9343505 9.0709505 0.91967475 -3.3450775 1.6173191 -1.1171191 -10.220278 4.9836974 -4.3227615 -2.6196601 -1.4650726 -3.775796 -6.4606514 -1.0280851 -1.74064 6.849309 -2.8998778 -4.602401 1.556592 0.5787946 -1.4670467 6.6850233 6.326862 3.3894582 0.62303376 4.030003 0.8342029 -2.1992483 -0.077772945 2.5054147 -3.5293157 -5.8511233 -3.6837127 -2.0210319 5.540109 -3.105999 1.4613236 3.061202 7.1074257 -1.2023023 1.5551561 4.4376383 3.1880445 -2.1868005 0.14283693 -3.6824765 -4.7940655 -2.1026227 -1.0150857 -4.7850113 2.2687557 7.532939 -0.66851646 -0.061836086 0.9236921 1.0978906 0.99185735 2.0303838 -1.2353736 0.9253217 -6.622072 -0.04172527 -2.0660665 2.0903656 -4.9989495 5.258458 3.645718 4.761312 -0.8944809 -0.81534296 0.638525 1.6642363 -2.1808665 -0.43603447 1.6068735 1.1049196 7.8979254 -3.956933 -4.393477 -1.67442 1.8652592 0.5030053 -0.13527574 3.7903364 4.2726774 0.75931877 2.3582256 2.538559 0.8508568 -1.9196548 -3.132495 0.4748167 -2.528993 -0.39834642 2.0633068 -3.3108652 -1.043038 5.851013 -4.087202 -2.9502454 -6.389595 -2.3101358 3.555081 -0.035452306 0.9688046 1.8482671 2.3476667 3.0746708 5.25301 -0.8917415 -6.0207376 -1.1879662 5.40856 -6.719838 10.2153225 3.9314544 0.75238967 5.234051 5.82769 -1.1107131 -8.402535 3.601401 5.8740807 1.5638177 1.3926653 1.4194449 6.6433067 5.3809805 -3.4005265 -0.9561753 -5.502214 1.6801775 6.079527 -7.0609355 -2.3852437 5.670839 -5.9953656 2.5093796 2.509739 -0.3118813 -10.370515 1.7491398 -0.5895758 0.23060016 2.670541 6.096232 3.9578364 -5.371407 -2.5717394 -0.6596339 -6.823082 -2.4031272 3.1704855 -2.800807 7.0548654 4.704731 -3.7659037 0.60194457 2.4344776 3.0286765 3.4564137 -0.0081771165 -0.59839964 -3.53625 6.6844344 2.9410355 -0.9227893 -2.2425704 1.881857 1.6083417 -0.8100776 -0.8734281 4.3345246 -0.00793393 -2.4353297 3.0580115 0.07655581 0.4087211 3.8360095 3.392111 -1.0351726 -3.239561 0.6355546 -2.2950146 -0.7209827 -2.1633542 -0.71250474 -0.22880809 -0.5560589 -2.6945012 1.730894 4.637144 -0.011406016 3.0928702 -0.16105175 -1.1122631 4.9810534 3.9608417 -2.3178678 1.743546 1.6515689 3.1640744 0.19646025 4.53768 -0.86850333 4.5554733 2.7294567 0.2386467 -1.2521826 -7.220186 -3.8420079 0.0740127 -7.8572803 -0.1594654 2.0833504 -3.2824175 1.8488344 -2.039355 2.4524448 7.279527 -0.41407686 -6.2027607 1.0618719 1.9350264 3.0876753 -0.5310306 1.707192 0.023325667 0.9643128 -0.9962583 2.427931 -1.2059652 0.8593626 -0.9273907 2.5071015 -0.3903146 -0.93840283 0.3411495 0.5087758 1.5503529 4.834537 -2.3174064 -1.3359028 0.7625303 0.2404632 -3.367003 0.81474507 -2.5042422 0.07503057 0.2755688 -6.1571984 1.1697 0.8763194 1.57137 -0.7176683 0.1484304 1.331258 1.5257691 1.509068 -1.3192729 3.3603055 0.5371873 8.281759 -2.4096644 3.8944964 -1.136229 3.2264829 -1.0727645 -1.4662472 -4.505426 -4.684629 4.8052816 4.2088404 -0.56970227 2.8122995 -2.5736358 0.98253363 -2.2778418 2.093103 1.5306537 4.4964542 -5.0698776 1.7751758 -4.5368276 -3.417705 3.5702102 -2.4920635 2.837521	Diazoxon is an organic phosphate that is diethyl hydrogen phosphate in which the hydrogen of the hydroxy group has been replaced by a 6-methyl-2-(propan-2-yl)pyrimidin-4-yl group. It is a metabolite of the pesticide diazinon. It has a role as a marine xenobiotic metabolite. It is an organic phosphate and a member of pyrimidines.
11674113	-0.19809969 4.7745194 -4.1981034 -5.9248724 -1.3865308 -4.6084356 -5.804356 2.8995705 -3.6674094 0.24851052 5.081892 -7.998696 1.3436306 7.950929 1.2386717 -3.4552567 2.6595068 -1.5706534 -8.90275 5.279314 -6.3567824 -2.4849694 -1.5211047 -5.953416 -2.5686684 -2.5380437 1.6479622 7.71161 -1.837783 -5.144335 1.1509817 -1.9421557 0.023769796 5.6731234 2.698574 5.4491796 4.528324 1.0616828 -1.7195735 0.65490407 -1.7885952 0.93483007 0.35336035 -4.746007 -5.089463 -2.2784278 6.7903767 -3.9281545 1.8594553 3.4768825 6.89648 0.51301444 2.7218323 3.3469672 -1.6460935 -1.3844228 1.3372834 -4.310774 -4.96893 -2.952291 0.09436708 -3.233301 2.2407327 5.206214 -2.6800501 2.9896028 1.7501361 2.73982 -1.538124 2.2336493 -0.21552747 3.962561 -6.4134054 -1.6196234 -3.9511905 -0.25137994 -4.4000587 4.8506575 7.4282722 8.96774 0.16251747 -0.429933 -0.59890234 4.799658 -0.11236663 -3.6176827 1.4164104 -2.1883974 10.43752 -3.4062302 -5.8254337 -4.8022103 0.49976277 0.48136362 -0.10951357 5.5675454 0.9353975 1.493529 -5.354445 2.7862382 0.60170865 -4.8542733 -4.4189677 -1.7035187 0.031660527 0.26021647 -0.3329384 -1.727021 -2.0853338 3.0332508 -2.816466 -4.3189225 -5.779755 -2.722248 2.499836 -4.0084076 2.4911325 5.121393 0.72097194 6.6878104 2.379179 -2.0157573 -2.59702 2.0555813 4.430933 -6.6360044 9.283999 6.634013 -0.115641296 1.5423007 9.664557 -1.1116335 -10.538267 4.273195 6.2320805 0.90645075 -2.2902627 -2.5060809 5.328121 5.1347446 -2.6445146 -1.150912 -3.5051324 2.9663353 7.0820003 -10.394916 -3.507511 3.3440833 -6.587282 0.65204763 4.4491568 -5.1034384 -11.650337 4.3227468 -1.0074149 -4.72366 2.292331 3.167991 1.4073458 -7.2275443 -2.428132 -0.5620414 -5.4938455 -4.0569005 2.189737 -4.9657984 9.12984 4.207766 -2.8730414 -3.0324275 -2.342387 0.9880407 6.5878944 1.3509798 1.3764563 -4.584539 4.2168446 3.627187 -6.4319735 -3.6610944 8.412355 -0.09332564 -1.7193937 -0.083536476 4.914377 0.42945462 -6.8259535 5.917774 -0.9888413 4.894936 7.536511 1.3575981 -1.2526757 -4.863104 -1.4344788 -4.4987917 1.000834 -0.83740735 0.9720297 1.1864971 3.182916 -5.3762183 0.8906318 2.7655463 -2.1936138 2.4200854 2.0901093 -2.2260692 6.7120833 3.0322964 -0.011643611 4.4527435 1.5862452 4.2639055 3.2722716 2.9673147 -2.0967696 3.7371266 -2.6247404 -0.24333996 2.101603 -6.6076846 -6.6813784 -2.1388144 -8.743602 1.8280661 5.0524426 -2.7939692 -0.28624183 -0.7428296 2.5012982 9.097838 -0.28143883 -4.733652 2.7701943 0.9819203 -1.2173969 0.99599147 1.6393303 -0.010602802 -0.6981114 -1.8428967 -2.2428532 0.67177236 0.89510465 -1.1277682 3.1005602 1.2721258 -5.782254 0.5941902 2.6939256 5.5587125 5.9335413 -1.0117143 -5.7987647 -1.1680171 4.1566696 -1.7822605 2.306974 -4.0948515 0.018939354 -2.1274362 -5.2273636 3.018813 -3.8931985 2.095133 -0.3314637 2.0767603 1.683324 2.764057 3.076674 -3.755909 1.818419 6.41706 9.090082 -6.751662 3.5406651 5.0833244 -0.40440667 -1.9814469 -8.231861 -1.4065418 -4.588137 7.5857196 5.128303 -0.76638174 1.5062339 -0.163992 2.0312793 -1.6299462 4.80195 1.5537726 6.6672397 -6.780695 -0.44903475 -8.4522915 -0.16818866 4.111817 -0.79849905 3.012384	5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 5-fluoro-1,3-dimethylpyrazole-4-carboxylic acid with the amino group of 2-(4-methylpentan-2-yl)aniline. It is an aromatic amide, an organofluorine compound and a member of pyrazoles.
179344	0.50388515 6.970959 -3.0524108 -3.0001888 -0.8864455 -8.644184 -8.207984 2.084823 -3.0812721 3.9714518 4.4272094 -4.4623675 0.2837147 4.6227107 2.3813646 -2.005157 3.9420204 0.5048655 -7.792256 4.281802 -2.4263084 -1.371664 -2.0306103 -5.0731335 -0.24890937 -1.30856 -0.11049768 8.456594 -1.8032675 -5.213607 -0.8767267 -2.5717316 1.7293175 3.3581653 0.7599483 1.5866809 1.3637463 3.3640316 -0.3567869 0.43513173 -3.3121586 5.022999 4.5048957 -3.1743271 -2.3365014 -3.603997 4.646685 -2.4559503 -0.7485922 1.8498302 5.526921 -1.9237721 2.7245367 1.2390684 -1.8194728 -0.33441478 -3.0616932 -3.752906 -4.9326196 -1.2533455 0.07399003 1.0246744 -1.4112685 2.7348585 -3.1112401 3.0814512 -0.63888973 0.7070571 -1.7336344 2.9161642 0.8692033 4.386237 -2.8028965 0.22591986 -1.1038823 -2.9047637 -5.5667124 5.182645 5.6883574 7.851522 0.6743444 -2.9632196 -0.5047589 3.5034103 -1.0427964 -3.6484756 1.5546286 -3.17182 7.4352694 -2.1746268 -1.3542479 -4.467895 -1.810405 2.6401699 -1.2434863 1.5257963 -0.27570772 -0.5210975 -5.938773 -1.1440325 -1.0627908 -4.272639 -5.3795652 -1.1206834 2.9015975 1.0597961 -0.33053476 -6.0686207 -0.13665648 2.8705094 -0.8449899 -3.7870936 -3.020561 -2.1885567 7.6555676 -4.50589 4.1392636 3.6486528 1.1877841 5.3961964 0.24136159 -0.8380322 -2.811298 -0.29207218 6.5288086 -7.685315 6.020248 5.6676807 1.0021299 2.716917 5.5385838 0.2715273 -8.166724 4.1278677 6.931623 3.8928711 -1.4876534 -2.522445 2.2865808 5.7822423 -2.411922 -0.34390008 0.14259729 2.3161676 9.510144 -6.18822 -2.652595 3.2085555 -5.627097 2.5112495 7.454814 -4.8550415 -9.230649 0.69423676 -0.66525555 -0.27580273 3.7255638 0.6219616 2.4528139 -6.330955 -4.808723 -0.85610217 -4.4187584 -4.0067863 1.3164953 -3.1402223 10.907094 4.9544897 -5.6939263 -3.3174303 -1.1136117 0.43295395 6.117019 1.5356538 2.7846901 -3.9344583 3.4497716 3.92236 -6.020352 -0.6759041 6.6828675 0.1474655 -5.805236 -1.6342758 2.5528333 -0.46590096 -6.928965 3.0668056 -2.0855565 1.2312282 7.504121 -0.84901965 0.5400149 -1.6911231 -4.7120113 -1.1801705 4.85491 0.3624116 0.1552979 1.8847249 1.4768867 -8.97288 1.0962362 3.436458 1.7472045 1.0961981 2.3451557 -0.69320023 5.784543 4.559185 -0.051967934 5.328245 0.36100438 0.29783267 3.7944157 2.7410016 -2.4499264 0.9073385 -0.65895605 -1.9123383 3.5425456 -6.444479 -5.761767 -2.548538 -6.602578 0.03886188 3.3360705 -2.0987792 0.3291365 -0.56331265 4.193788 7.7569075 1.4489319 -1.1578885 -1.648858 2.4439762 -1.0448909 0.0646438 -1.2030492 -2.084302 -0.037205674 -4.2891912 -4.736813 1.1385112 -2.8454618 -3.8005276 3.5755165 1.2262917 -3.8607948 0.6008815 2.6629767 7.015238 2.3438044 -0.6880346 -2.5869222 1.3549122 3.3713052 -4.2502356 0.55384636 -5.0364223 -0.65898025 -3.157442 -4.654672 0.6504616 -6.146839 -1.2161572 -2.5219314 2.2530453 1.1940497 2.4487915 0.8454818 -2.920773 1.6739562 9.380228 8.190488 -4.590677 1.6978055 3.1996853 -1.6013061 -1.5135897 -8.469753 -6.24069 -4.1760397 4.509352 2.590156 -4.118181 3.923949 -1.4536201 4.0507317 -0.27265573 2.972867 0.5576638 7.9794865 -2.7276378 1.879482 -6.0781345 1.904586 -0.40999165 2.1067095 5.363405	Eslicarbazepine acetate is the acetate ester, with S configuration, of licarbazepine. An anticonvulsant, it is approved for use in Europe and the United States as an adjunctive therapy for epilepsy. It has a role as an anticonvulsant and a drug allergen. It is an acetate ester, a dibenzoazepine, a carboxamide and a member of ureas. It derives from a licarbazepine.
6419835	-0.8679675 5.0751076 -2.8663223 -4.8036942 0.4905572 -12.858235 -4.9650564 3.737951 0.21296872 2.5619464 10.126614 -9.548304 2.703533 14.174883 10.818907 2.6985335 9.366493 0.836883 -16.651354 7.5344577 -4.7712836 -10.837643 0.8505558 -8.16459 2.2656598 -0.3086475 1.074357 13.253325 -3.3795629 -2.3303056 0.26891708 -3.27386 6.2859397 7.3242226 1.6346474 3.4203444 1.8616123 3.809948 0.1830281 -4.0526657 -4.7275233 3.731311 0.47923845 -9.638243 3.3888736 -4.7756214 10.6372795 -4.901408 3.2305741 13.120131 8.35109 -1.3252385 4.5738335 4.600234 -0.7039534 4.3914585 -12.63747 -3.5488894 -3.6735954 -1.2168884 -3.5289617 -4.7114444 -2.6644304 3.9254458 -1.3320284 -4.212184 3.236854 2.8786397 -1.6385084 6.1366167 5.603657 -0.632342 -0.7009732 2.2087548 -2.6518323 -7.7863064 -12.266535 14.784351 11.879411 9.358027 1.7777276 -7.0573015 -0.8005657 -0.7026687 1.431603 -4.3390884 -1.4538 -4.9076004 15.287624 -5.2257752 -0.71295625 -8.823912 -1.8250436 1.6172403 2.4646983 2.9312227 3.235399 0.6440132 -8.460387 -1.7900149 2.2857866 -12.222851 -12.882255 -3.1985018 9.002035 2.3966353 -3.3539727 -7.34957 2.9130259 -2.9913538 -6.4139504 -2.7583046 -1.594035 0.5522857 12.114859 -7.0548077 1.7856215 -2.95702 3.6685872 10.075934 5.9259152 0.10660921 -8.570051 -4.625393 12.443095 -10.785984 8.079184 8.150793 -7.055774 4.1351295 2.6050012 2.1077282 -13.232525 -0.8696941 15.805729 9.657016 -2.993373 -5.2508025 6.7203026 11.327653 -4.876749 -2.7343068 -2.1550138 6.2089705 13.73515 -10.878482 -2.965736 1.2737689 -10.211948 3.0539336 11.614048 -2.9873657 -20.325443 4.378799 -4.3527646 5.41098 11.497294 2.2747848 -0.8946529 -10.743012 -6.70727 0.17957777 -1.3133063 -5.041825 9.067119 -4.9136896 18.163298 6.694502 -5.3125052 -8.675619 -1.5224888 3.7872403 9.409261 -2.3909686 1.8978609 -0.99170464 5.049375 3.8425431 -5.3166785 6.7056446 5.5601196 -3.7285044 -15.65132 -4.9264197 5.686114 -4.1442356 -6.633688 1.8625445 -0.5727794 4.615786 6.5644283 -0.18349841 2.0183518 1.795738 -10.966351 0.64305645 8.210228 -4.0297976 -2.395371 -1.8216113 3.1712325 -12.329346 5.458096 6.054654 -0.4829281 -1.4159218 -0.6728454 -2.478344 7.0605326 4.5598774 -1.2423337 7.057197 -0.98524624 -4.631324 4.308146 1.391258 -1.3889033 4.2217064 0.50780976 -5.6752396 4.877179 -10.198518 -7.6302805 -0.023684993 -8.654918 -4.393987 5.6577573 -2.246684 1.6381361 -6.1971564 8.838542 10.791751 4.343068 -1.6662549 -6.0939527 1.177427 -3.1880126 2.3722177 -0.717836 -6.3074765 0.88857025 -7.7693577 -7.204427 1.0473517 3.2012908 -2.9789782 1.7950854 -0.70087564 -2.096273 1.8719566 3.5483909 11.352285 2.225245 2.7048173 -4.8500247 -0.15250428 2.436259 -10.372191 0.9003999 -5.0870047 -0.9567028 -7.471146 -6.8285656 2.978357 -11.945359 -0.4278444 0.11172929 1.6976471 2.4338381 6.734763 4.8673553 -4.4597354 0.06602779 15.491814 11.608 -4.531139 5.8948903 6.636558 3.0606856 -0.23241135 -13.952147 -9.093247 -6.712918 7.9903255 9.232873 -10.274925 3.338585 -2.1819046 10.589274 2.3361757 0.8800807 0.31824458 10.825642 -1.0138401 1.9267256 -8.860673 5.8494763 -7.479791 4.831582 5.635456	(-)-catechin-3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of (-)-catechin. It has a role as a metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (-)-catechin and a gallic acid. It is an enantiomer of a (+)-catechin-3-O-gallate.
7219	1.0734525 3.8912728 -1.6439879 -0.3092272 0.07965106 -3.3264287 -5.130964 0.8841066 -2.5188096 3.2802668 1.587688 -1.3614737 0.59160626 3.628956 3.3214865 -0.5208931 1.1723166 1.052934 -1.9910574 1.9982978 -2.8307054 -1.0899107 -0.8779708 -2.044073 0.88530326 0.61540496 -0.816009 3.1833642 -0.18959971 -2.3163834 -0.55652755 -0.73568934 1.0300941 0.91187584 -0.10993742 0.880522 1.453565 1.208664 -0.9168916 -0.5782316 -1.4905918 1.1898855 3.8749075 -2.1329546 0.018426597 -1.859672 2.9990203 -2.2642825 -1.4712726 0.61057526 3.5995884 -0.74462396 2.530108 0.15205961 -1.4162947 0.10547225 -1.2090691 -2.203782 -2.0168264 0.10964328 1.7776632 -0.5507417 -1.6500294 0.6485539 0.03066231 0.32755092 -1.3727235 0.81602323 -1.7175729 0.77244693 -0.6314684 2.1985903 -0.92014396 -0.44508147 0.46853495 -1.4961226 -0.52483 2.2611067 2.507703 2.4314084 2.2199333 -1.0919411 1.0930234 0.44351974 -0.55612695 -2.082356 1.3862096 -2.8539894 3.4651842 -1.2648711 1.0226514 -2.6744184 -0.4234423 0.019111797 0.23642491 1.2464209 -1.8735058 0.06538738 -4.3799005 -1.0982947 -2.135489 -2.5932453 -2.2173774 -0.7260583 3.1694345 0.29980585 0.008759946 -2.8529727 0.13532922 0.29256204 -0.8439636 -2.24144 -1.5644319 -0.6973678 3.5066996 -1.483348 2.3206294 0.45185536 0.7166896 1.9016567 0.8449058 -0.6525715 -1.8186975 0.11026442 4.5292206 -3.3253567 1.9605547 1.8489796 0.058163382 1.1602767 2.9350178 1.3181099 -3.1617932 -0.44225734 2.7131486 2.1868162 -0.6568395 -1.732433 -1.2678075 2.1678176 -0.7409085 0.22489755 0.6868632 1.7002498 3.3924713 -1.7712657 -0.4859742 -0.72797775 -2.065459 1.3437018 3.8386884 -4.267174 -4.9628205 0.5790028 -1.730357 -0.7797811 1.2994728 -0.5968983 -0.026921447 -2.989917 0.28918564 -0.5901326 -1.6188492 -1.3128322 2.362385 -0.85121083 3.187322 1.237677 -2.028222 -1.762868 -1.0281801 -0.5356213 2.3873925 -0.20650184 2.1998427 -1.6377251 0.17770544 -0.3213053 -2.6864011 0.86458075 3.5026622 1.1021314 -2.8539832 -1.8099873 2.1002834 -0.5499085 -4.3147845 1.8192776 -1.6022732 0.37236887 2.9500844 -0.98041666 -0.5719389 -0.667572 -3.00013 -1.0994089 2.5087361 0.3614996 -0.28269118 0.46046865 1.7354372 -5.531335 0.9176971 1.0977019 0.92920464 1.1444536 0.8334912 -1.8748634 2.423387 1.5467122 -0.7446822 4.061201 1.1124364 0.3393791 2.1904562 0.04559598 -1.5319442 0.69564843 -0.6498193 -3.435296 2.661714 -4.755104 -1.842426 -2.2904344 -2.485591 -1.0212839 2.3330836 -0.9629854 1.2503651 -1.3960793 1.9059731 4.460964 2.2780526 -1.7207499 -0.3932751 0.19571261 -1.3408774 0.10588071 0.40084878 -1.8279786 -0.9282166 -3.2432523 -2.329131 0.5558823 -2.1793451 -1.7144427 1.0965548 -0.014274662 -2.7072625 -0.30276954 0.63433295 3.4361665 2.0853553 -0.015678689 -0.45253247 0.35807574 2.7501023 -1.7800723 -0.08076255 -2.9066615 -1.9059769 -0.6193886 -3.4739978 1.0910665 -4.2615204 -1.7300832 -0.9709922 -0.719936 0.1265091 2.4671698 1.0854838 -0.22810411 -0.5890889 3.4785495 3.724434 -2.8769011 1.9731303 2.6398668 -0.58624214 -1.0106366 -3.0027366 -3.1914325 -2.0200517 3.3570664 1.8375825 -1.903274 1.1692632 0.15739608 1.4199445 0.18605283 -0.7798269 1.1910367 2.9814322 -0.44678482 0.5873438 -2.0951693 2.0092335 -0.720179 -0.337381 2.5043604	1H-indene is an ortho-fused bicyclic arene comprising of benzene and cyclopentene rings. It is an ortho-fused bicyclic arene and an indene.
135926534	3.8968143 14.146164 1.6946588 -0.09466988 3.216357 -20.135107 -2.0799518 8.778494 12.943148 5.4925275 6.435929 -10.1523905 -7.2952046 15.360553 4.2966213 -2.8387268 4.8339634 -3.180783 -27.545288 11.033214 -12.408976 -15.373664 -14.977047 -5.1578717 -12.730057 1.9564501 -2.1716275 10.187635 -0.15096644 -8.860725 1.4642069 0.011974037 3.3961282 8.935387 19.36781 1.6647182 -0.18344052 9.626411 0.31101942 -4.5879283 -10.345083 3.9274158 -2.2077186 -4.4392157 -7.4574766 0.8739408 4.15337 2.0960007 0.80858237 8.308755 13.425598 -5.9678884 8.926888 4.553834 13.115002 -3.7801142 -2.3400261 -0.07361373 -9.458399 -4.6998215 3.2074122 -4.583267 3.9785206 7.3640738 -5.5278754 -0.78622293 3.7963393 5.48027 2.6459322 -4.3853045 1.3247856 4.302144 -14.583117 3.4494252 -0.14704609 -1.4659656 -15.861743 12.088642 4.011829 5.4493675 -6.917483 -9.854399 -0.1804207 4.3881664 -0.06711849 -1.5548072 12.24109 4.438102 8.74372 -7.7231984 -3.0805845 -1.8366921 2.606237 -0.58517885 -6.949306 0.07037631 10.03691 -1.0121493 3.2126603 -2.7914212 6.5455546 1.532084 -13.390951 -0.5490613 7.7161465 -0.012593284 2.9882858 -2.0051937 2.388369 11.101132 -11.552917 -1.3075116 -0.5133561 -2.448702 18.178728 -4.4453154 -1.4484578 0.24282855 14.266197 7.622365 13.478647 -0.98659754 -21.11485 -2.3910832 9.571256 -17.980288 21.669935 9.005827 -6.2453957 12.812136 3.9554176 3.0976737 -16.751955 14.586546 24.502111 3.9184015 10.661179 -0.7094011 15.770818 16.596817 -0.65878046 -4.697428 1.8798709 8.655456 20.743347 -5.6136723 -5.3310094 21.499746 -16.142786 1.5200837 12.315098 4.8957872 -20.79284 -1.5220084 -2.1613705 4.397986 18.662947 12.304196 14.388421 -8.703238 -10.814715 0.88017726 -17.434872 -3.6806011 4.388781 -10.00322 26.471445 8.583831 -11.356843 -2.7518463 7.2029386 6.9422345 10.012449 -6.9153337 -0.0014185086 -2.7227066 13.264275 6.3064165 6.7770786 3.6888776 -6.1197257 1.4813176 -5.79966 -3.754015 6.7248507 -5.5097175 0.9038254 -5.243727 1.7853533 -5.3769445 11.77863 6.925811 1.8193642 0.13595879 -5.207675 5.71805 0.5753375 -4.5967937 -3.4531665 0.45517802 -1.4946219 -6.3663754 8.435121 13.91523 7.593872 5.4051895 0.11098417 -4.906295 6.8821716 10.124573 4.05887 1.8473477 -5.412348 5.4889035 -3.1209157 9.216196 3.117269 4.761185 3.880856 -4.255215 -3.4113123 -13.947015 -4.222149 4.3866324 -7.3968334 -12.003068 -5.8359003 -5.409298 5.1785927 -4.0190506 -0.96696377 6.549469 1.674448 0.39120877 -2.7504542 0.10913379 13.790404 -2.3201253 -4.2532196 -5.8093395 0.86451685 -6.5490184 -5.0722218 -2.3127434 9.096673 -0.095795244 3.0185726 -4.127613 0.09430484 -3.9152172 7.472997 4.965248 1.2573904 3.4420762 3.5140057 10.781167 -0.3927039 -16.684982 -5.2949395 -0.23185734 -5.9997425 -3.6763558 -1.4144492 1.799387 1.9956914 -3.9517674 3.6223161 2.2676036 5.354233 -0.27903 1.3823842 5.4890246 5.9378214 -4.8028426 17.203451 7.685426 3.8399398 -10.577553 1.7892826 4.2660904 4.33203 -9.029603 -3.0520062 0.46479404 6.777803 -11.6927805 -4.095211 -8.166766 6.9898496 -3.078962 3.43906 -4.2437353 15.412302 -5.7717795 2.7060935 -11.618682 -5.0962014 1.0927778 1.8880165 5.8477793	GDP-beta-L-colitose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-beta-L-colitose. It is a conjugate base of a GDP-beta-L-colitose.
67000	-1.159214 2.1818264 -2.1251478 -0.0074502677 -2.74419 0.4402034 -0.06703833 1.2745225 2.0922208 0.39009333 2.0466075 -3.205301 -0.5222558 3.9864843 -0.39236075 -1.6685586 3.069417 1.1266403 -4.6030774 1.0368336 -0.9198 -2.985768 -1.062293 -0.18036637 -1.5937449 -0.8779652 -0.8146838 2.4543543 -1.3001231 -4.140745 -0.45832586 -1.5922568 0.61319685 3.3689697 2.4069424 1.8909457 -0.5748318 0.87154716 -1.5197575 -0.13009746 0.5704881 1.2608993 1.8412689 -2.9814346 -2.5407004 0.45786136 0.54371804 1.6896027 0.46096486 -0.061002247 2.579287 -1.0491424 1.3265251 2.1145341 -1.6324668 0.48944637 -0.19299527 -1.5029424 -0.7709471 -0.79149175 0.93091583 -0.31767124 -0.3025851 2.2405992 -2.1803164 -0.5261082 1.8881468 3.1642263 -1.020216 0.11300379 -1.2599564 0.047965236 -1.5841918 -1.2350624 0.71438646 -2.2502394 -0.018531708 3.2560277 2.7508128 3.2752795 0.41942596 -2.0662313 0.5711097 3.4160998 -0.002545218 -0.5722378 1.1914796 -0.23653708 3.705671 -2.9365914 -0.44180277 -0.0825439 0.2038389 -0.07558724 -1.029899 2.7671409 1.0604955 1.2417188 -1.647273 -0.38715225 -1.1182389 -2.4429212 -2.1985283 0.36627218 1.8226696 0.6094992 1.3591988 -1.6743641 -1.41241 3.0644202 -1.6604567 -0.2046977 -1.5431572 -1.9582554 2.6453934 -0.1872945 -0.015078515 -1.7826037 1.4749885 3.298288 1.1824195 -0.34063536 -4.3078012 -0.8895652 2.606067 -3.275406 4.17285 1.0491986 1.4647007 3.5681813 1.930614 -1.4231241 -2.8376045 0.7554213 4.8184385 1.1929284 2.3357143 1.2968764 3.4212017 4.6378713 -1.0750318 -0.04155101 -0.6412278 1.3731158 4.199873 -1.0358998 -3.8520596 4.325673 -1.1339297 -1.0219216 1.0486865 -0.54175204 -6.376955 0.32021692 0.0061444156 -1.4186835 3.2271724 1.7446842 2.064543 -2.5061507 -0.4717757 0.7444253 -4.5898957 -0.2019028 -0.089742556 -1.8096483 5.711417 2.1392372 -4.0161753 -1.6229715 1.045686 1.9884336 2.009403 -1.0819037 -0.27263057 -1.7385393 1.5177063 2.5948887 -0.02344696 1.9238853 -0.8858293 -0.6339234 -2.3697069 -0.8036849 1.1551971 -1.2495635 -2.8018649 3.885461 1.1542675 -0.25764093 3.4518402 2.6178374 0.14753652 -1.7711289 0.347247 0.4966138 2.5447655 -0.67886686 -0.03486448 0.68220013 -0.53323185 -1.8064641 1.0030555 3.5947566 0.06018633 1.5731815 2.0624084 -3.0214307 1.868565 1.2176793 1.3965566 2.2541716 1.0893556 -0.31450492 2.3125803 -0.8374104 -0.12279715 1.199044 -0.5847081 0.46872047 1.7349305 -4.0806932 -1.8765509 -0.9145862 -3.3808994 -2.087034 0.8947755 -1.4597645 -0.1409362 -1.0006644 0.5706509 2.6375375 0.886733 -1.0787685 -0.64351535 -0.99464154 1.5195041 0.5542299 -0.028512865 -2.562021 -0.02215723 -2.7683415 -2.7913864 0.6515241 -0.6214161 -1.6616662 1.7474055 1.9167454 -1.9908364 -0.53761506 3.4797325 1.602574 0.056940064 -0.4846576 -1.108491 0.8878759 1.726691 -2.1172535 -0.24020636 -2.0198236 -0.7564498 -1.5392917 -3.596452 1.1829652 -1.6824841 -1.4525876 0.889166 0.19957271 1.7763971 -0.6087527 2.1573381 -0.97924656 -0.6809893 3.6017957 2.6036303 0.3743953 1.2904158 1.5015215 -0.39945558 -2.3543003 -3.8643231 -1.599041 -1.5467643 1.569261 3.2385967 -1.175235 -2.7539473 1.687477 3.2245505 1.9065104 1.5537353 -0.5823624 5.56525 -0.94189197 0.7401326 -3.1695583 1.4719255 -0.96368396 0.8301084 2.0569873	1-(hydroxymethyl)-5,5-dimethylhydantoin is an imidazolidine-2,4-dione substituted by a hydroxymethyl group at position 1 and two methyl groups at position 5. It is approved by the FDA for use as an adjuvant in the bleaching of recycled paper and board used in food packaging, and is also a decomposition product of DMDM hydantoin, a preservative and antimicrobial agent used in cosmetics and personal care products. It has a role as an antimicrobial agent. It is an imidazolidine-2,4-dione and a hemiaminal.
91828305	7.132372 6.0821795 -1.9197516 -4.0231447 -5.241201 -7.2671986 -4.864073 0.3857161 1.9302462 8.398702 6.2429953 -7.2094426 -2.2789667 9.904196 -0.04229243 -0.4047461 10.343254 -2.5415804 -9.475758 6.104431 -8.8434925 -9.545884 -9.225084 -2.811417 -9.0703745 3.7517648 2.6205914 16.252844 -0.80911446 -7.057317 0.25102904 0.64270186 -0.945961 7.8499646 11.856705 -0.41069067 -1.8691764 5.3443055 -6.036985 2.0291479 -6.218931 0.55311006 10.457358 -1.0397147 -3.6141245 -2.6660473 3.4232016 -1.3419818 -2.6834478 5.758951 6.5889754 -3.9109201 6.383159 -0.10169323 3.6049883 6.4726067 1.6491632 5.0664563 -2.081397 -0.23960003 6.2208395 -7.55616 -2.773459 10.367618 -4.0250497 -2.6886706 3.8577697 5.6818824 3.428954 -5.0907726 -4.558027 4.156726 -6.5900736 -1.1287913 3.4654846 -6.2723613 -4.0146174 8.326712 4.2765455 4.615191 -3.8106034 -3.357948 -1.8011807 8.210668 2.7311437 -7.9666004 4.5520344 -2.6972694 12.165891 -5.8860183 4.5492086 -1.0733142 -3.4255433 2.005675 -4.6256623 5.7838044 -0.7848363 1.2322059 -4.125927 -2.0879152 1.6258848 -8.847737 -10.083575 -0.1927965 5.66745 4.8890643 -8.540642 -7.7898183 -6.200154 9.213187 -9.690113 1.931755 5.175942 -0.010895595 7.3396187 -6.190501 0.15435359 -0.675701 6.792224 8.598452 5.157954 2.566508 -5.005869 -3.15292 6.931065 -11.874739 11.225411 5.786107 -5.552698 8.805146 5.5375247 1.2107687 -9.753223 2.2219484 9.419966 1.9287174 7.1353154 4.393697 9.935815 7.5193377 -6.4252 0.6249715 1.0303199 6.4033585 1.356373 -4.444562 -6.50041 6.5114164 -4.991292 0.4252979 -3.0215218 -2.2908018 -8.270456 1.6171969 4.2816677 -3.291412 7.3708515 4.3987465 6.894726 -3.4240282 -9.90034 2.1320715 -7.3267856 -5.852055 -11.232156 -4.7013235 9.447612 2.898608 -6.386203 -2.2988322 -1.6980261 4.2623596 1.5553291 2.3221438 -3.3671045 -3.7358134 1.0718168 10.319242 -2.543679 0.87482804 -0.4497222 6.4084005 -7.274312 0.98938835 5.741252 0.5825243 -1.385739 -0.06616218 4.185149 5.5231586 8.010184 8.714704 4.9275203 -6.678584 0.687652 3.037616 6.6185546 2.1748178 2.6670039 3.38147 2.5971785 0.855504 6.8561945 9.107612 5.218105 5.0082345 3.8384557 -0.25553912 2.6344664 6.644519 0.02701634 -2.0466142 -5.949458 -6.369274 2.035922 2.8759892 0.09080863 -5.223366 -1.022239 0.39442885 4.3645535 -6.8408613 -4.7448845 2.1605122 -1.2498184 -7.6944804 -3.9640465 1.0156063 -2.038439 5.528535 0.43724033 -1.0721523 2.9500887 -0.41884467 2.6648092 3.5544894 6.1017966 0.67616147 -0.021154165 -7.3413973 -5.314528 -2.3377893 -5.1185074 1.7461029 -4.30865 -1.4436817 -0.6224963 5.407476 -2.4293945 -5.937705 4.9240127 1.2763783 -3.0582428 4.04871 -0.3848517 8.058168 7.348143 -4.4459176 -0.14086035 2.3278897 -5.0688457 0.42365846 -3.8046625 1.0915371 -5.0227494 -2.9522972 1.3498126 -3.2289157 6.355951 -1.7617589 -2.482735 -1.8148518 -1.4486063 7.292849 9.382774 -0.67776835 -0.09687276 -2.9405155 -3.6066222 -7.5794287 -9.817606 -3.9346395 0.7492613 0.32588157 2.2105029 -8.549279 -11.744472 -3.002268 10.966979 3.7888722 4.408495 -1.7376009 13.947743 -0.8834203 -4.519295 -12.814497 2.0716565 -3.0740192 3.1954935 5.5033436	12alpha-hydroxy-3-oxo-5beta-cholan-24-oate is a bile acid anion that is the conjugate base of 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid.
11979367	-1.9421829 16.338852 2.3562112 -8.004764 1.1726704 -35.656685 -9.729095 6.8135076 3.9425333 6.3107033 13.230459 -18.313993 -1.6670455 17.92418 13.830354 -4.7978578 12.428412 -3.2474477 -40.761395 18.860289 -10.19484 -21.411587 -5.157763 -20.818684 -7.3447986 1.8897216 2.9577327 21.01121 -5.370341 -12.347239 -0.970598 -4.5948477 8.486903 12.817699 15.70654 7.6439543 -0.8504135 16.297445 4.87057 2.8079073 -14.928923 9.187386 -1.3179402 -10.142358 -3.1954505 -3.3564897 9.720816 -0.26430538 -0.8835305 25.75782 19.593136 1.1502805 10.202252 9.356388 11.521756 1.8448285 -11.803911 0.4572202 -6.565029 -1.6356364 -2.569211 -9.985028 -4.080432 9.742643 -7.873002 2.7345104 4.8924665 3.820521 1.4297522 -1.9691321 8.753055 6.2728314 -11.924717 8.311152 -5.4971743 -10.829901 -29.385372 26.27146 11.91989 16.017847 -6.12078 -15.551491 -4.776087 4.3251543 6.231654 -5.3332376 1.9809774 1.1445639 21.642118 -11.443162 -2.3073192 -12.475536 1.2115365 5.903722 1.6379358 -4.695617 12.160326 -1.7433542 -10.237193 -2.7023034 8.647979 -11.043233 -23.688416 -7.0666084 9.972584 5.5717382 -2.0476956 -9.716004 6.2230825 5.1354733 -10.81804 -0.044238552 -7.0838695 -5.187814 23.548822 -12.605023 0.9639499 7.9070745 12.477396 17.929651 15.33959 -0.9485722 -16.580467 -10.088357 17.949427 -31.284586 22.231672 21.59849 -14.601818 9.7065325 6.546325 3.0319476 -23.165068 13.672566 34.854008 14.210282 0.9968991 -10.3162 22.470312 22.047848 -9.435981 -1.4392052 -1.152211 11.219076 38.693687 -24.57458 -9.568877 15.096927 -18.469412 4.8226876 22.62994 -3.187769 -29.412556 5.5768313 -5.6434064 12.52614 24.4085 11.067849 21.367317 -17.775894 -24.555374 2.5204022 -8.320274 -7.6879687 17.503786 -8.185251 43.02784 16.575762 -14.272432 -5.126133 7.5956264 14.926931 18.59801 -2.0520518 2.040292 0.20165169 22.770819 12.138662 -12.741761 0.5645014 3.196071 -3.6680207 -26.394537 -3.8060083 9.900736 -2.664597 -10.918509 -3.5191917 -0.6876411 2.2820833 18.485079 5.750234 6.2886887 4.8197956 -8.645219 4.37398 14.470712 1.0839225 0.9226477 -1.6406476 -2.5900514 -15.105608 8.149132 15.466753 3.4443114 -3.4163134 -1.5964293 -1.4831187 10.237494 12.3823395 -0.48782685 7.382572 -2.4266636 -6.2551284 6.888141 8.99574 -7.294228 0.038216814 8.275613 -9.639597 0.9004161 -7.5752044 -16.539436 7.5658236 -16.861446 -5.7019286 -0.01642524 2.8484044 3.3373199 -2.0194798 9.095152 18.80448 3.752047 -5.5937867 -8.825927 0.9095545 10.015674 0.501183 -15.678247 -9.447922 -1.2890002 -8.583425 -7.108514 0.027794564 9.6017885 -4.2303667 3.824754 -6.8917027 -9.740598 1.8277847 7.848743 13.696495 -3.4520516 4.157908 -1.6513678 5.6580896 7.8984184 -20.556198 -4.4459286 -9.143267 -5.986143 -16.065996 -5.6779203 2.2825003 -10.420231 -2.4926732 4.4111023 3.9145932 6.9934263 3.3345895 2.8398318 -3.031185 4.437179 20.269707 25.890272 9.814035 1.2590234 0.8522355 7.7381263 3.646795 -13.996391 -12.269764 -4.8801394 9.345845 14.327183 -11.73897 6.793533 -8.612966 19.9655 4.224448 9.727122 -3.7611995 25.895329 -4.8381476 7.8517942 -19.617775 3.920473 -8.915977 12.91941 12.494034	Monardaein is an anthocyanin cation that is pelargonidin in which the hydroxy group at position 3 is substituted by a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl group and the hydroxy group at position 5 is substituted by a 4,6-bis-O-(carboxyacetyl)-beta-D-glucopyranosyl group. It has a role as a plant metabolite. It derives from a pelargonidin.
8420	-2.8710303 2.76918 -2.1285274 -1.0166957 1.7216284 -7.521388 -4.8188815 2.5165265 -2.8918815 2.4359207 4.694779 -4.5849476 -0.41505805 4.2986155 4.676598 -2.2588131 0.30547798 0.38836277 -6.939154 3.0794191 -5.250883 -0.9905006 1.4528314 -3.7196407 1.7416064 -1.3339007 -1.6951381 3.98983 -3.6237648 -2.7600532 -2.522844 -0.9122506 1.4724479 3.3567517 -1.6355879 3.8163416 1.1076792 1.9702567 -0.117931895 -0.3294604 -1.8397627 1.6523385 2.7521193 -0.9785906 -2.6641636 -1.2768804 6.991969 -3.2551367 -2.127787 3.7702515 3.6595516 1.8618644 3.2879624 2.1674452 -2.5128639 1.1482184 -4.9614463 -1.9137596 -3.96989 -0.5190026 0.5958273 0.45597947 -0.35056782 -0.42808166 -3.3293335 1.4097723 -0.52023935 0.54752386 -0.6453472 2.1536014 1.4810327 0.8382151 0.14029008 0.97367567 -1.7950913 -1.8133899 -3.6855178 5.3663 5.445044 5.927117 3.4167824 -2.4969926 0.7162351 0.06949698 -1.8108835 -0.93178236 -0.7846532 -0.74422884 4.6599016 -1.0180008 -0.36138222 -5.5594625 -2.424612 1.3086052 0.9365099 1.1235974 2.2073317 -1.316085 -5.1997237 1.380412 -5.44319 -1.4768198 -4.209422 -0.16214982 2.609359 0.19362728 -1.01001 -4.039829 2.2856534 0.36845067 -5.4883676 -2.1252515 -1.2093755 -2.8524644 4.4011774 -1.5922946 3.1214297 1.3890563 -0.8197105 6.2082396 1.5216439 -0.6590708 -4.1701775 -3.6200264 6.298852 -2.715884 3.0510216 2.8274007 0.24754904 1.0637087 3.1969295 0.07565638 -3.543061 0.8884854 3.46238 1.9803005 -0.0931091 -5.4119363 -0.52989286 3.390721 -2.7701359 -0.545509 0.083431154 1.7143731 8.295135 -1.9232044 -2.4279807 1.4636576 -3.6400015 0.5484833 8.200893 -5.96392 -5.433631 -0.0007613674 -1.9036359 0.36206454 1.825259 -1.6536937 0.1522406 -4.238127 0.7635882 -1.2476107 -4.1989384 0.38230705 3.885123 -1.8514878 6.3202753 1.4195809 -2.9023623 -3.588156 1.5630342 -1.3115604 4.6128283 -0.74549246 2.5517642 -1.3659978 4.4332595 0.86521363 -4.2693753 -0.003941953 4.9542828 2.155226 -4.045522 -0.30586278 2.8005288 2.1561582 -4.378556 1.9613365 -1.521121 -0.07480526 6.161392 -0.72432405 1.0167804 -0.24204703 -3.8721044 -2.959154 3.8330626 0.29483005 -1.9342146 -1.7959553 0.23364872 -9.582314 3.1714022 3.1263173 1.0141351 2.5866578 0.32456404 -1.191757 5.1563272 4.380436 -2.0482094 5.3875422 0.08503425 2.201303 4.022339 1.3915533 -1.0576494 1.2269187 -2.291502 -2.9055183 0.2799265 -6.1740637 -5.7175655 -2.2281835 -3.503541 -0.99075997 4.489395 0.2508254 2.6849065 -1.6807309 1.6198963 8.400105 1.6326506 -0.7719131 -2.3105538 -0.03770832 -1.0062672 1.1899377 -0.0033281762 -1.2756006 -0.052018628 -3.6484075 -2.668661 0.51848495 -2.2860322 -1.1975857 4.3799872 -1.503629 -4.226392 1.3551692 0.4863264 5.370112 3.7871323 -1.0207154 -4.718133 -0.07359711 2.4090354 -2.1238127 0.26981267 -4.3822455 -0.36248785 -2.247308 -2.0462909 3.7454991 -4.377507 -2.2369797 -1.6582432 1.6093578 -0.12510489 4.8463387 1.9140329 -2.0563343 0.7095604 7.361955 8.2633505 -2.7660377 2.332351 3.1201289 1.939183 -1.4448733 -5.749662 -5.599119 -2.7192333 6.627254 4.7941027 -3.7462528 5.0419307 -1.4766805 5.267508 0.110727765 3.2209399 -0.88272035 5.1225686 -1.9807527 0.8471935 -2.36194 0.5224417 0.3822351 2.6375732 2.6709306	Naphthalene-2-sulfonic acid is a naphthalenesulfonic acid in which the sulfo group is linked to position 2 of the naphthalene ring. It has a role as an environmental contaminant and a xenobiotic.
72193660	-6.021362 11.307438 2.9336982 -3.9679105 -0.6884934 -29.839165 -10.253242 0.7683209 8.992826 5.8869915 16.577938 -20.3299 -4.895058 26.909414 16.464172 -2.8446047 13.451372 -5.1820574 -40.53359 19.757915 -8.248648 -18.29186 -4.1604476 -14.830339 -8.14457 1.5946994 0.6825372 21.358719 -2.9731965 -8.162581 3.8270655 -3.5370154 10.497299 14.160325 17.065731 6.1768136 -1.7031856 11.342096 5.743467 -3.406347 -10.158211 6.959949 -6.4048734 -12.60338 4.6392756 -7.113177 11.56837 -4.608606 3.8627222 25.47284 16.750164 -4.6427283 11.033917 6.8542857 10.926579 3.7787108 -12.98321 1.1382729 -7.939199 -4.3095884 -4.0017576 -9.6712 -5.8288674 9.772635 -3.6810527 -3.8871195 5.6235704 6.5206103 -0.014895499 -1.1355654 7.101048 0.6389688 -8.828761 6.6881857 -4.5599008 -10.3661175 -27.134558 29.178762 12.406849 15.441688 -6.0809207 -14.470119 -4.4575763 2.401657 6.2686024 -3.3917875 0.9820452 -3.9735184 23.24557 -10.195181 -4.043842 -11.094923 1.202413 1.4774172 4.773807 -2.2968464 11.367501 3.122615 -5.370504 -2.8513741 7.5542364 -13.656958 -21.853909 -3.9326432 13.019342 8.127237 0.9555095 -9.356919 6.8515267 1.7919886 -11.877688 2.4178355 -3.3133316 -4.1739216 24.176056 -12.209816 -3.3376966 3.2265396 12.706234 15.681546 17.377249 1.08519 -14.756977 -7.0972714 16.656448 -28.9258 21.72655 15.158154 -20.216465 10.057178 3.123158 4.6660004 -22.15536 12.653168 33.73519 13.561666 2.8906739 -8.254209 17.212734 24.182056 -11.613824 -3.1263087 -0.69832814 9.444894 33.258816 -18.168133 -9.403899 12.609385 -18.232645 3.6697273 20.512104 -1.6097155 -31.195753 7.8817725 -6.2694063 11.990215 22.573923 8.208903 16.885468 -17.295362 -21.81369 3.2425334 -7.4714117 -5.86397 22.484638 -8.123397 38.500732 16.693766 -11.961715 -6.6343646 7.533432 14.569231 15.504443 -5.2460866 1.9560127 0.4997945 17.022596 12.197636 -9.53868 4.479745 -1.5389116 -2.0502946 -22.294518 -6.938234 7.6810355 -8.273683 -7.199739 -1.4561697 1.493319 1.6265478 10.867646 2.1768324 4.7288823 5.703282 -8.130928 6.8136935 8.346387 -4.461538 0.8415048 -0.4148805 5.1270685 -10.586651 8.281553 15.071408 3.3310146 -2.5606265 -5.2973075 -3.035418 7.7398357 10.0823 -2.7156577 7.6094394 -4.5678463 -5.143038 2.7757554 8.335162 -2.2839813 8.470945 3.8701973 -9.97149 4.021788 -13.354245 -11.03252 5.8190536 -12.232931 -10.169227 4.0624857 -2.9589248 6.1303563 -5.256788 8.732088 18.407259 4.791052 -3.0440106 -8.772943 0.15661786 5.834018 0.60872054 -12.324802 -9.037616 -3.0385041 -11.979956 -8.201319 -2.016067 10.429716 0.70559824 4.9483333 -6.36728 -6.3188643 1.1562057 3.0155346 12.559669 3.5217006 5.2949038 -0.18627137 5.373392 3.4110394 -20.895716 -3.4128833 -7.185979 -7.2379827 -14.15572 -6.205582 6.602425 -10.146047 -1.2163638 3.5497344 4.937049 6.5424743 7.429113 6.0180726 -6.6178713 1.81382 16.441147 25.832647 8.881877 7.2888427 4.2470865 10.901474 2.5183344 -15.699929 -11.57614 -10.58272 10.612114 17.640125 -12.821614 3.1523786 -5.6529646 19.966387 5.5476694 2.6172657 -1.9521406 25.61524 -5.0415583 8.793685 -16.789825 0.41027617 -7.103517 10.136233 12.433259	7-O-(6-sinapoylglucosyl)isoscoparin is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a dihydroxyflavone, a monomethoxyflavone and a glycosyloxyflavone. It derives from an isoscoparin and a trans-sinapic acid.
4875	0.19214684 0.046786815 0.22562012 -0.05583959 0.3004618 -0.21942236 -0.4370271 0.02557975 -0.18926214 0.36668286 0.71164834 -0.23288244 -0.12931569 0.31576037 0.53831255 -0.1800874 0.25613007 -0.032847263 -0.13265562 0.02469619 0.038864955 -0.08939126 -0.16602601 0.11975648 0.15136306 0.18934256 -0.40457308 0.16951677 0.1520483 -0.5532692 -0.0056046844 -0.46934825 0.10388649 -0.19406837 -0.048461635 0.010889962 0.08706142 0.3754241 -0.072560295 0.19017816 -0.55894643 -0.47425935 0.11779624 -0.10245658 0.32182962 0.30298728 0.49844712 -0.409342 -0.20577045 -0.56505144 0.36480576 -0.18091065 0.69662374 0.18459484 0.13190174 0.37159407 -0.22174166 0.23134023 -0.11662381 -0.05519899 0.67852724 -0.30786905 -0.36176908 -0.14110976 0.1509966 -0.122931376 0.07123347 -0.07610589 -0.42046642 0.06824784 0.20282713 -0.5235838 -0.20712666 -0.1634616 -0.19367741 -0.23852974 -0.015483685 0.042610314 0.7028097 0.22950576 0.55417365 0.03262595 -0.26079446 0.23377985 -0.1340077 -0.15974495 -0.22630978 0.14415637 0.2001013 0.34778714 -0.30073202 -0.25554708 0.025465434 -0.26166445 -0.304806 0.32931936 -0.11885081 0.23607558 -0.25514022 0.1175933 0.3233991 -0.5700259 -0.15534028 0.07933971 -0.322675 0.15506265 0.072500914 0.1821525 0.46125457 0.13519593 -0.2194218 0.30240592 -0.1680312 -0.24967316 0.33618277 0.28557104 -0.2848889 -0.2086138 -0.14401047 0.2678976 0.7124965 -0.42062086 0.044035554 0.1902068 0.44940367 -0.63028055 0.363029 0.014357172 -0.048114873 0.25387007 -0.3329012 -0.3384562 -0.17525224 0.0369292 0.21815732 0.42714056 0.17565109 -0.4570894 0.1704964 -0.01200467 -0.13513668 0.13871732 0.4550403 -0.12837042 0.4229134 -0.056327082 -0.16541518 0.36499694 -0.061003342 -0.16133207 0.3187279 -0.45807582 -0.6001601 -0.076059714 -0.14910781 0.028645054 0.010160193 -0.18432474 0.21733855 0.10922508 0.22029531 0.11101172 -0.23148459 -0.101020366 0.2903446 0.07450655 0.5193085 0.5028848 0.019976623 -0.0032087155 0.24394175 0.086855136 0.281407 0.108283356 0.38389617 0.113297686 0.31681624 0.013264187 -0.27515486 0.204324 0.02612051 -0.00594303 -0.3665631 -0.84359133 -0.026184194 -0.101957455 -0.96763146 0.49813473 -0.01013983 -0.106608875 0.90863943 0.07638826 -0.09860909 0.4001428 -0.18961006 0.122689135 0.41308635 -0.3046685 0.1687712 0.17889532 0.19653395 -0.5280986 0.2652905 0.30727005 -0.07006526 -0.36300725 0.013339795 -0.31469893 0.18890211 -0.051558577 -0.3171397 0.48518234 0.35704136 0.04363414 0.26035383 -0.23025092 0.052067548 0.03372916 -0.18796726 -0.022209369 0.70229936 -0.46552664 -0.33086926 -0.33166832 -0.1506406 -0.39295432 0.23365244 -0.41934028 0.7162627 -0.22164354 0.65334165 0.38899487 0.3813119 0.3528265 0.0011034608 -0.13980302 -0.1826971 0.18943495 -0.43700376 -0.000121213496 0.43544626 -0.582344 -0.68329954 0.16033253 0.074950874 0.100418106 0.5437304 0.34490076 -0.45709 0.025323475 0.096348196 0.92288107 0.62177515 -0.0017248988 -0.13289076 -0.12503968 0.19639716 0.048514962 -0.17940724 -0.66197807 0.554881 -0.12427622 0.10507124 -0.15727355 -0.25525382 -0.19474816 -0.06343929 0.1830021 0.4180987 0.23482564 0.3908316 -0.2565514 0.56286573 1.1517197 0.40600854 -0.17053339 0.1877104 0.59542805 -0.5502922 -0.16775984 -0.34580278 -0.13265641 -0.48482323 0.06474759 0.4617281 -0.18653516 0.05567588 -0.023661934 0.06702872 0.18507789 0.6376586 0.21304338 0.22788852 -0.41832596 0.56299716 -0.22589368 -0.26127073 0.45203286 0.7771367 -0.22475374	Potassium iodide is a metal iodide salt with a K(+) counterion. It is a scavenger of hydroxyl radicals. It has a role as a radical scavenger and an expectorant. It contains an iodide.
4919	6.179952 6.1365476 -0.08919542 -2.9367912 -2.5836847 0.47540143 -7.08701 4.0764947 -6.917055 6.5734963 4.5517306 -3.636402 -1.1958625 6.8353896 -1.055918 0.49976665 9.327423 1.7972639 -2.2895143 3.4804723 -5.491008 2.9597971 -6.6942906 -5.889733 -3.2648718 0.63152134 1.2567359 11.298206 -2.4845722 -2.1288552 0.5961453 2.3980646 0.3845024 3.841938 4.3902426 -1.7483248 5.001409 1.6005945 -2.421855 -0.4094568 -6.730488 -0.633844 9.386276 0.23945427 -3.377139 -0.26385182 6.161996 -4.6841674 -3.756172 -0.05792965 5.5659122 0.6549251 1.1807035 -2.2663355 -3.4130406 3.7150764 -0.36175114 0.80859506 -4.4882054 -0.5360707 5.4440155 -4.6475086 -1.169636 6.444703 1.4903734 2.428834 -2.5961025 -0.3672868 2.4218936 -0.31472364 -2.166466 2.4031894 -1.0989766 0.5929389 1.2284665 -1.6384226 1.9610496 10.290636 4.3357053 4.1215334 -3.5402398 -3.107325 1.3567525 4.8524895 2.2151537 -6.0556064 4.099372 -2.8211384 12.422342 -3.3287027 0.7963589 -5.6802874 -2.5660646 2.417976 -2.8312197 5.9970417 -4.942335 -1.2371835 -4.9823475 3.1677268 -0.9773126 -4.7020683 -5.533918 -0.85250455 1.9955293 3.3244817 -3.70355 -1.8285167 -0.9963598 5.3293376 -2.690163 -1.1918361 -0.01910773 -0.9317224 7.1864343 -5.328907 -0.009294823 0.3576891 3.763769 6.228082 -1.6857476 1.3399205 -4.8105855 -0.36622566 4.9193525 -6.927503 5.4542193 4.465414 2.3511276 5.623218 4.3985314 0.57723284 -11.362679 5.955285 6.718772 2.1187224 1.5536102 -0.6555979 1.2539399 2.7693148 -2.793571 1.249922 4.2239447 6.088565 4.648663 -4.2412844 -5.3053055 7.582942 -3.5142643 4.099726 2.1761181 -3.8903785 -4.3686733 2.4401653 -1.5078291 -0.90209967 0.52608633 2.0647204 4.4034643 -3.2745771 -1.9523724 -1.1564819 -9.7659645 -4.485526 -4.7210093 -4.2883883 10.069465 4.5927796 -0.20398235 -3.5181 -3.7173672 -1.2007066 4.46085 -1.6476185 1.2071992 -2.5918336 -0.95103925 2.4362526 -8.216235 0.38265917 7.0881543 0.33316585 -4.1350665 1.9773561 4.5370913 0.4390242 0.3736377 0.98831445 -3.7410116 2.2269037 7.408011 1.4314727 4.3566437 -3.682546 -4.1501346 2.1677952 0.7857926 -1.7633672 0.34839028 3.5927536 4.9565396 -4.4499626 2.4925902 3.6067784 3.1571562 4.087793 1.8892586 -1.4742364 1.1459196 6.674365 2.1446106 0.8952396 -0.86809933 1.1230662 5.240605 0.42206496 -1.2940627 -4.878783 -1.2820909 1.3768673 6.8989215 -6.552532 -4.136272 -6.399497 -4.378298 -3.463424 -0.59514403 -1.5120771 -0.033081327 1.9546406 -3.7103238 0.28877228 4.4117002 1.0294633 -0.18333906 3.0672703 -0.5077757 1.6772789 1.2908093 -3.8587234 -2.163893 -6.300688 -6.150367 0.107457235 -4.7199826 0.06277451 3.1201017 1.5690117 -6.186391 1.3132129 5.3210506 6.3328204 7.7708383 0.79760516 -4.507207 3.8714359 3.9026275 -6.5521026 -1.3668469 -5.54615 -5.316409 3.1849504 -5.037382 1.349745 -4.921778 -3.5717342 -2.3091288 -2.9435062 5.181301 6.365314 -0.3968417 -1.079393 -0.9817102 5.6119184 9.847093 -5.6807456 -5.210975 -1.3097172 -5.4656544 -4.7443876 -9.046319 -6.7853045 -7.6836457 0.61260843 1.4811827 -5.2505307 -0.60439897 -5.3950534 4.049344 2.3352284 1.3084661 0.96286535 7.179875 -0.5651892 0.69029236 -7.0358424 1.2045449 0.6681106 -1.1627849 4.9864287	Procyclidine is a tertiary alcohol that consists of propan-1-ol substituted by a cyclohexyl and a phenyl group at position 1 and a pyrrolidin-1-yl group at position 3. It has a role as a muscarinic antagonist, an antiparkinson drug and an antidyskinesia agent. It is a tertiary alcohol and a member of pyrrolidines.
68401	-1.7975553 2.5808208 -0.99995625 -0.11341611 0.24906866 -2.0141149 -2.6640053 1.3817284 -0.22295453 0.54535615 0.94878364 -1.6487966 0.7772023 3.0670252 1.1187762 -0.26171637 0.15306598 1.2209566 -4.0842776 1.8231678 -2.1944904 -0.34463528 -0.74556524 -0.88563895 -1.2378008 -0.849598 -1.5222828 1.2559866 -0.8903854 -2.028241 -0.37331536 -0.29840907 1.447182 1.137646 1.1446984 1.8809065 1.3853673 0.5838216 0.14668176 0.063414335 0.0043725558 0.65529203 -0.15834704 -0.6731326 -1.7390078 -1.0731752 2.364895 -0.518311 -0.120086886 0.27269393 2.3874626 -0.20880018 1.5315572 1.1477813 -0.8701153 -1.4531249 -0.23331249 -2.1839392 -2.2012787 -0.30798525 -0.7482538 -0.018986404 0.6480841 0.77179253 -1.4892023 0.4215074 -0.8933817 0.99511695 -0.4478212 0.65760374 -0.38926092 1.6981485 -1.0243621 -0.77325165 -0.83592206 0.6438427 -1.7540759 1.2872943 0.9620644 3.026872 0.9662686 -0.45813107 2.035625 1.4354342 -1.9666976 0.29264754 1.9360745 -0.9275032 1.5701044 -1.2917026 -1.82728 -1.9429773 0.09082836 0.114225075 -0.52179474 0.9486992 -0.87686425 0.17553677 -1.8565071 -0.9358811 -2.3231728 -0.6329003 -1.7728307 -1.386554 2.08215 -0.73005164 1.3674862 -1.1430705 -0.5699272 1.2540421 -0.29841435 -2.8446493 -1.619783 -1.617038 2.5511353 -1.3055222 1.8433361 0.9065161 1.6268004 1.624654 0.9306937 -1.1290617 -3.3918962 -0.3936342 3.0152218 -1.6229159 3.4467473 0.9469308 1.276885 1.1440839 2.4562624 0.047683664 -2.574671 0.77329856 3.9153092 0.912491 0.3434413 -2.104358 1.1080313 3.5897994 -0.004333675 -0.36502787 0.21985488 2.5535717 3.2481132 -1.287623 -0.6406494 0.9516907 -2.736286 0.42512852 3.128754 -0.23403311 -5.6061325 -0.07773439 -0.10790075 -1.4386995 2.0147185 -0.50180143 1.1251594 -3.2611704 0.36159354 0.85257757 -2.966342 -0.63736296 1.5655649 -2.8488832 3.1164994 0.8766258 -0.22611433 -1.1594393 -1.0130999 -1.669875 2.3303468 -1.2791061 1.4985471 -1.55488 0.1504119 -0.23529154 -0.23844007 0.34617558 2.1942165 -0.8614121 -0.5293111 -0.6761351 2.487206 -1.2460026 -1.6748061 1.8064535 -1.040987 -1.1368339 4.59182 -0.036441784 -0.4093238 -1.1158814 -1.5067489 0.05215645 0.7613083 -1.0619452 -0.87610435 -1.1529951 1.2290441 -3.5530374 1.2759371 1.4457377 -0.28998986 2.2484272 0.8684309 -1.2029756 2.8427546 1.8120488 0.6867306 3.1882644 1.8783644 2.1279025 2.3958077 1.0771176 -0.4501742 1.6837897 -1.495428 -0.90864605 0.77840143 -4.785062 -1.6322132 -1.4580843 -2.640364 -0.2678864 1.7799507 -2.2163002 1.014981 -2.3612661 -1.2896113 2.4497745 1.3264916 -0.65081716 -0.44402888 0.011790365 -0.17888492 0.0014376491 1.4327312 -0.15304622 0.22963677 -3.2568953 -2.5118768 -0.14340733 0.64760816 -1.1122236 1.7798272 0.35225636 -1.2039196 -0.0179613 2.1067216 1.3769802 1.1870855 -0.51874197 -1.937451 0.67200184 1.5738556 -2.98948 -0.114462316 -1.2209498 -0.97139513 -0.58213335 -2.7217083 1.9755895 -2.4905221 -0.3063694 -0.7265751 0.33195242 0.3169215 1.4732594 0.95041364 -0.1497094 0.7990575 2.7282052 3.7997644 -1.5319748 2.4326048 0.92440933 -0.7940229 -1.1793863 -1.1627911 -2.3635855 -1.5734183 2.0269086 1.5278801 -1.8331058 0.6023083 -0.2487199 1.0162158 -1.3938973 1.0859537 0.84409237 1.7305971 -1.5584927 0.50603795 -0.73138815 -0.1842016 0.2670824 0.08629066 0.6976205	Pyrimidin-2-ol is the hydroxypyrimidine that is pyrimidine mono-substituted at C-2 by a hydroxy group. It has a role as a Lewis base and an electron donor.
3675067	-4.7692347 4.551041 -9.317342 -2.3761988 1.9344432 -15.235575 -14.081125 3.9575675 -9.295662 10.833814 13.444632 -16.34067 0.5676866 11.781924 11.698114 -3.5222027 3.4875543 -1.8185995 -22.177908 7.2201 -11.563618 -2.4408708 3.0416653 -8.626849 2.7570727 -4.8688745 -1.9008349 9.952277 -10.076338 -10.001159 -7.5989714 -0.28567868 2.3439202 6.6362195 -5.1531153 7.931717 -0.74773395 4.119398 1.1407151 -0.17751598 -5.1123095 3.1671376 -0.21665797 -0.9878655 -3.8959239 -3.5083413 17.47304 -10.977376 -8.180406 8.3665495 11.029052 3.967154 7.060775 6.765966 -1.1655725 1.8176315 -14.770346 -4.812592 -9.565437 -1.3762397 6.3022466 -1.5729519 -1.6805054 -2.5236933 -5.7533545 3.9953263 2.2831447 4.710135 -2.8199704 5.862379 5.5779085 -2.7195992 -4.1073318 2.5362868 -5.647169 -7.520927 -10.127878 9.324752 17.475813 17.318308 6.0933313 -11.154887 -3.810577 4.3064094 -5.3158526 -2.3299265 -1.396838 0.7932693 12.76091 -1.2912209 0.72727287 -9.829381 -8.379228 2.5853908 2.3673756 4.2743087 9.544135 -6.6755815 -10.188841 4.4140267 -10.592014 -2.4521313 -12.343901 -0.49292 10.200893 -1.412168 0.41268831 -9.791146 5.354244 1.5720967 -16.998941 0.4307465 -5.8217506 -5.740541 11.398123 -2.6092377 7.7561593 0.20268926 -2.5862858 13.718683 5.991986 -5.5754976 -9.217841 -10.329579 15.457594 -4.4103484 6.638705 9.660061 2.789395 6.2248683 6.883408 -1.363276 -7.485403 3.1091118 3.6864002 -0.2096863 -1.2487988 -16.436377 0.5493291 8.624156 -9.157045 -2.7806609 0.2899467 2.3597806 21.931652 -4.3875666 -6.6579576 4.627124 -10.080082 -1.3181349 17.94196 -13.716636 -11.7711935 -2.6317508 -2.3277335 0.8332783 5.84364 -1.0305985 -0.45908126 -6.451858 -0.09104713 -1.6507208 -9.150221 1.7071108 13.4986515 -5.5709863 15.5531435 4.0544877 -6.935586 -10.01767 4.4568067 -0.30348048 11.888052 -1.5135356 5.8899403 -1.105085 13.66799 2.4017744 -10.892411 -1.8799186 11.3511505 5.8105245 -8.822486 -5.3224974 5.188161 4.8700275 -11.44163 6.375737 -0.9730728 -0.6352399 15.798634 0.3610883 3.9059706 -0.13547249 -14.2894 -5.694278 7.640971 0.5615435 -2.9574323 -6.6434693 -1.7725325 -25.617973 6.563816 7.5111866 4.7590814 4.881268 1.2768815 -3.4026198 15.658589 8.298235 -9.6975975 16.128628 2.3834577 6.048413 8.637506 3.224804 -1.4326782 5.7128425 -4.5862093 -7.7650266 -1.1315076 -18.651403 -9.625742 -4.9551387 -9.724944 -1.1131887 15.830262 -4.4532833 6.442883 -6.324474 5.3508487 19.218908 2.0437078 0.15406498 -5.961703 2.6578166 -6.0285535 -0.07999639 1.3257759 -4.050195 3.4655457 -13.397922 -4.5038357 2.3640041 -3.9911582 -2.8027997 13.24544 -3.9481277 -3.9277463 7.5768576 -0.94900614 12.008553 9.164846 -1.3581127 -12.960496 1.2305791 3.2990472 -7.654484 3.3848464 -9.228135 2.7776039 -8.437406 -5.6554046 6.9420652 -12.775445 -3.281096 -5.8533444 7.1283135 -0.58561736 11.815679 2.7911024 -5.036357 0.9499372 22.229486 17.887535 -9.785213 8.237735 10.153695 7.167658 -1.4701381 -14.7535 -17.011183 -8.877467 12.015719 15.349369 -10.698693 15.020767 -2.5885968 9.252296 1.6980842 5.5606117 -1.5397115 12.768372 -3.670501 3.7445765 -4.6046352 1.7459267 5.228589 7.9554367 6.3473516	7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid.
5401	2.9458234 8.445478 -2.8513913 -4.7426834 -1.1116751 -5.529239 -13.492718 1.2479004 -2.635049 4.550598 10.005907 -9.9295435 -2.8469336 14.284601 2.4657044 -0.4333138 8.05422 1.8863509 -10.086095 7.7997046 -4.256202 1.0854223 -7.338039 -7.9585366 -4.7077785 -1.4564862 -1.8867834 12.896917 -2.6848235 -1.7138315 4.9262195 1.2909536 2.724412 8.389047 6.05648 0.5986329 0.82582235 4.3432307 1.0640614 -5.7401714 -4.1544633 2.740385 1.6319807 -2.0269113 1.0358932 -4.358769 6.7643514 -7.9603205 0.73957014 2.9289684 6.2943025 -3.4569402 2.732985 1.6494113 -1.9818028 2.9218376 -2.840939 -0.62358946 -6.4670024 -3.2102866 1.4560797 -3.0204835 -3.7681746 8.211418 -2.0376122 -2.8584793 -0.60248566 1.1335158 1.2032318 3.361103 -0.1629983 -0.094775505 -3.1444857 -1.0021002 -1.0773792 -1.4114012 -4.502241 14.512083 9.055608 8.052359 -5.6255527 -8.011096 -0.04616028 5.349556 3.4498358 -5.304338 -1.1049825 -2.32836 14.263892 -7.6291537 -4.0326657 -5.9740562 -1.8539119 0.46432018 -3.4894648 4.956253 -2.982373 -2.488392 -3.0335598 1.472723 0.8200191 -9.9971695 -8.670536 -3.1478596 4.061825 3.2999728 -0.45838207 -7.0795383 -0.7120707 5.9220624 -3.6593015 -1.3109918 -3.5676746 -0.92646587 14.696078 -7.075301 -0.40254414 2.3767002 6.5894313 6.5728927 3.8794563 -1.4449718 -6.651021 1.4365304 9.303004 -10.135708 13.7109375 6.9446716 -3.3835897 5.346017 2.319089 1.065083 -15.165298 7.853555 13.156756 3.8193595 3.0999544 0.22990108 5.3441253 7.693091 -2.9973881 -3.287814 0.54352427 6.2052207 6.196591 -3.66031 -6.5363584 8.969761 -7.137247 2.6431992 5.191535 -0.3114691 -8.346183 0.4624765 -2.8893788 1.9747818 5.848496 2.3070989 6.1275616 -7.40675 -6.8117733 -3.7660458 -10.425907 -4.2179556 2.6257615 -9.367858 13.552186 7.1646714 -2.6374707 -2.649197 -1.0866847 -2.842818 7.468524 -3.6864765 3.4040759 -0.529464 0.51842976 4.442973 -4.2253184 2.497097 4.0494237 -0.007945791 -3.569511 -1.0800109 7.555296 -2.4113154 -1.734326 2.5161963 -0.34433573 2.807247 9.544476 -3.5126543 3.4380884 -1.6069578 -5.556008 0.8735402 0.21766749 -4.9307847 1.5154637 0.28356326 7.3428187 -2.1647356 2.6861358 4.8173428 2.7659693 4.6524982 1.8697965 -1.9568732 3.9254186 7.253229 -0.21953985 3.0799346 1.178009 3.8247788 7.2642746 2.9405966 2.913139 -0.8766016 -5.414282 0.8544177 8.295094 -12.915061 -6.746353 -4.6585402 -7.2087975 -4.207384 4.04164 -6.3628764 -0.70243526 -2.1762884 -2.3151345 4.2132297 1.4920063 -2.827552 1.2543774 5.110526 -0.26616034 2.2375605 1.5135043 -2.010635 1.7300285 -9.182532 -7.5298624 -0.48004943 -3.8896945 -1.9432641 3.7918706 2.432892 -4.722159 0.015086189 6.45311 4.314294 9.793841 0.79953265 -4.361649 4.031158 3.5895126 -8.996927 0.6875843 -8.969148 -5.0407977 -3.6858115 -6.6851993 7.035572 -6.7346625 -1.2390157 -6.323664 1.0763259 2.2399535 6.6371627 -0.92949426 -0.74672437 1.9987372 5.74775 14.114274 -6.7739034 1.2972134 -1.8170263 -5.497655 -2.2865038 -9.458597 -4.9880357 -5.973843 5.0521483 3.596749 -6.455981 2.070044 -2.838182 3.035323 -4.2928667 1.3496459 -2.9666815 11.236517 -4.4928417 1.8620182 -9.276822 -0.6165247 -1.4391819 -2.4875102 5.0249143	Terazosin is a member of quinazolines, a member of piperazines, a member of furans and a primary amino compound. It has a role as an antineoplastic agent, an antihypertensive agent and an alpha-adrenergic antagonist.
5281915	-1.1611222 5.743337 -8.115414 -21.325829 -13.58894 -5.448755 -11.393477 7.935779 -7.8514996 16.294947 17.820038 -15.981623 16.46808 16.917843 9.859376 -17.255236 12.921913 2.921884 -32.043625 -12.370426 4.0484324 -12.363757 -7.212506 -22.226202 -8.920446 -4.4657373 5.7838326 41.198315 -12.720054 -15.594277 -2.5544453 -1.1573455 6.312778 7.2223477 21.177671 14.153261 -2.5951502 11.265607 1.8575207 -0.81441075 15.988003 -7.9354234 -1.1610804 -21.081255 -16.413572 3.4902906 1.6865602 0.8666115 -0.93808115 12.586312 18.216232 -9.415011 19.31279 23.37453 10.362439 -5.882156 -7.577081 -9.766695 -2.8074703 -15.379891 9.138375 -14.600924 -3.4358249 25.847588 -9.891379 6.7096224 7.5512705 -3.9670048 17.463654 2.2953618 12.974777 7.9872756 -25.543087 3.8063776 -8.261206 0.40347126 -17.659027 11.607648 14.4421835 -4.2453103 -14.955543 -1.4073992 -5.5109468 12.360425 5.2171364 0.6849968 1.2319885 -8.800829 19.885105 -8.671683 -5.7904196 8.25115 23.093662 2.5716448 0.009434655 2.0293727 14.023975 2.70365 8.492052 -2.8737717 5.2983236 -7.8127646 -20.437378 -11.555172 -8.442876 12.01198 -0.35451734 -8.013055 13.043749 9.867683 -9.240144 4.8682194 -29.468224 -5.885723 -5.630519 -8.531114 -9.37584 7.175958 13.433859 28.531727 22.54847 2.7393186 19.891235 8.881235 6.206748 -37.776577 22.335169 18.624363 -5.705602 20.852196 16.657333 -6.862757 -23.347614 11.614186 24.728397 -3.6794991 -1.9430575 9.383535 42.54022 25.87954 -19.89 -0.5731425 -7.9340224 15.879578 15.163548 -53.53008 -8.352589 5.81886 -32.330822 4.4488726 -11.192072 -2.5122666 -42.479298 17.502127 8.581205 -4.769971 14.926288 26.914482 34.985794 -18.294983 -34.122387 11.580066 -5.549322 -21.65014 11.1725645 -3.603993 4.9077406 27.185213 -15.825683 5.090038 9.481206 22.616346 -2.3125138 8.487544 -13.980447 -8.306359 27.62097 21.386385 -14.393768 -12.006964 2.459582 0.61262196 -18.66498 -4.639304 19.60585 4.0073247 -16.469841 7.403219 1.5881026 6.1857085 0.21177128 29.386824 10.776938 -10.236786 1.6370988 2.6324303 17.2465 -0.9712959 7.189731 10.912128 -1.7243257 -1.3967986 11.064119 12.959776 -3.7147615 -4.758029 5.8062553 -11.261771 8.750478 0.90689707 -14.535317 13.332047 3.4368644 -20.516636 12.144515 -6.791777 6.889827 0.11440635 18.033218 -4.5184994 1.0065441 18.042307 -16.777245 11.46055 -32.645653 13.25657 -2.7970815 3.9908495 -0.5922792 2.4499116 5.5419455 8.947582 -9.115311 -18.233269 9.524408 3.8738973 7.527074 -13.433999 -8.903357 -19.345379 -5.2225547 6.0561905 -2.6832986 -9.802942 -6.39775 6.898644 2.8310916 -0.8252064 -9.189869 18.882395 7.7329445 -1.2298913 3.1621456 2.3728025 3.8857396 -7.7159476 14.413375 -14.621943 -5.9321103 -8.977868 -4.7039237 -28.614141 -13.66597 3.5458305 -0.4779046 18.777933 10.023122 9.007652 8.814766 -4.666493 -10.773253 -8.026661 11.16479 13.316583 1.4186126 15.335041 1.5022979 6.8991523 12.402066 -3.5040255 -31.68043 21.195797 -18.861265 -1.2294083 18.538015 -4.366143 -1.9788353 -2.9637897 27.818125 17.241959 18.18574 10.618062 16.778376 4.8311415 -0.4595634 -16.624249 7.4501867 10.56602 5.670227 9.813792	Coenzyme Q10 is a ubiquinone having a side chain of 10 isoprenoid units. In the naturally occurring isomer, all isoprenyl double bonds are in the E- configuration. It has a role as a human metabolite and an antioxidant.
46224571	-5.3344893 14.546727 8.039492 -0.8853613 1.2560074 -39.920868 4.5794177 -1.6012654 24.516842 8.400622 -1.739331 -10.167885 -20.384407 15.413697 10.852688 -5.207536 11.260929 -17.280893 -48.714195 22.699526 -11.707265 -29.758698 -21.915588 -9.351326 -18.498585 4.9328833 4.0827885 12.102086 3.637408 -11.351168 4.8936014 -3.266284 5.8465056 17.439135 35.009228 -0.90714425 -10.508714 20.149874 4.0591555 -0.21124893 -22.768112 7.3585105 -4.4571123 2.0219274 -5.5522504 0.03520176 -2.22722 14.04831 -1.5835892 42.27786 13.805701 -6.368788 20.20112 1.691073 30.585878 1.028191 -8.521886 19.482868 -7.843339 -3.8216386 8.242627 -14.739691 1.359335 11.208981 -11.848759 -0.8730649 8.213923 9.032504 -2.0975308 -16.008163 1.099823 9.145693 -19.705399 9.290123 0.7365185 -13.669915 -33.70253 22.98588 -1.9150188 4.9057083 -18.183014 -13.954119 -10.389178 5.699127 10.6988325 -3.9951794 18.333378 4.7464705 15.172166 -7.182173 -2.3993838 -1.0501056 -1.346783 5.653942 -3.2872357 -10.343694 16.459192 6.693393 1.00431 -7.660017 19.248892 -2.2032297 -27.156761 -0.594437 19.459665 9.145456 -1.8105252 3.3622425 3.1841815 8.849041 -14.692596 13.132304 9.111617 -4.524048 29.28828 -19.472 -8.621102 10.078964 20.785458 15.804025 19.018913 7.0179453 -23.112888 -7.3502474 12.418969 -39.378326 31.982605 15.367269 -25.627356 15.618832 -0.683654 7.6860776 -24.050686 32.588345 42.720634 9.5763855 10.81726 -7.156972 29.57604 27.51552 -17.271254 -0.08657713 7.866578 7.9145446 43.47015 -13.425338 -16.015038 31.786879 -25.720562 4.6449203 18.195251 8.517502 -18.85377 7.6544523 -0.6337265 11.755807 36.863388 19.503866 38.703785 -9.066723 -35.94876 2.7241127 -16.682156 -0.64468265 11.546509 -4.8130236 56.343834 14.989063 -21.306536 -0.77080804 16.138168 22.818361 15.74293 -4.692615 -6.6088676 1.7284936 24.163883 24.179304 -5.7664623 -3.2343073 -22.35715 4.674974 -19.72887 -0.050569095 1.7242069 -8.362627 6.603661 -16.5009 6.9000077 -2.3069572 12.662404 10.80084 4.732924 14.0117 2.0189073 14.62404 3.247589 1.7387332 4.18029 4.648938 2.9441867 -2.47274 11.188233 27.018116 11.030768 -1.7059592 -5.6896324 1.5854905 -0.80936164 16.373669 4.2489233 -5.210002 -15.94529 -8.286148 -11.015185 16.438677 -3.5033932 1.0981827 9.118417 -12.938915 -5.006375 -3.2913413 -0.15261006 19.00968 -7.8788757 -20.037916 -19.433666 5.626557 10.114736 8.927106 0.6908965 5.186993 6.3561983 3.8432271 -5.5357633 2.2923176 22.154694 -1.7025111 -27.737173 -12.434487 -7.472112 -3.3159006 -1.780654 -4.0834846 17.204895 5.590655 3.332724 -14.256273 -4.900158 -5.073197 6.8342853 6.5187616 -13.706839 12.01067 14.02145 17.213694 -0.10337685 -29.516895 -13.22156 8.518755 -15.510544 -12.188064 5.1893487 -2.1000266 3.9491892 -8.15564 14.316544 10.46313 19.726837 -3.429843 2.2835476 0.6731025 1.7724327 1.4183636 30.670378 28.174496 -2.8859713 -13.588753 14.273719 12.90476 1.3131697 -6.66806 4.2055163 0.7844348 19.563892 -17.80197 -12.42387 -8.933017 24.672403 7.284226 8.295133 -11.562255 34.55385 -3.1202753 8.539691 -29.114935 -4.661058 -8.136743 16.14422 7.2678704	Beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino pentasaccharide consisting of two D-glucose residues (one at the reducing end), one N-acetyl-D-glucosamine residue, one D-galactose residue and one L-fucose residue, linked as shown.
9931954	-1.9371328 6.106935 -4.3951674 -0.6919815 1.6760414 -4.0111322 -7.0977182 2.9043324 -3.3182251 0.33061904 3.3041475 -6.384964 1.4833056 10.807983 2.4136882 -1.2278093 4.879188 1.705263 -8.542794 5.5261755 -7.39555 -2.7776802 -0.9932272 -7.2657633 -0.46981668 -0.27904174 0.27413493 6.198434 -2.84742 -2.6025553 -1.4683139 -0.24589247 5.038152 5.2508154 1.2196195 5.566839 2.5895174 1.785891 -0.9558137 -1.6424477 -0.4119652 1.6026454 0.9234197 -6.018916 -0.544135 -3.3089914 7.988113 -3.6778595 1.1433771 3.5457585 5.5749235 -0.21862283 3.449181 4.5527735 -3.2640326 -0.9963524 -1.7651457 -6.054943 -5.298768 -0.6187924 -2.135364 1.8717153 -0.86914617 1.3623725 -0.81113154 2.2345524 -0.7296453 3.2643518 -1.0347055 2.460235 1.0291481 3.822182 -1.3642188 -2.32863 -1.1636282 -2.8262672 -3.6155715 8.452755 10.661326 8.389149 2.6940732 -4.7155256 1.2472701 2.244453 0.08557074 -2.8360403 1.7811651 -2.4177241 10.739154 -4.8580117 -3.0065439 -6.062555 -0.8906338 0.06386036 0.41847807 3.7342482 -0.4520096 -1.702698 -5.94195 1.962421 -1.9008533 -7.161047 -7.714576 -3.2580667 6.823282 1.3124089 0.91757876 -4.2334385 -0.4667076 3.9538484 -4.7482867 -4.4346905 -3.4214015 -2.2623403 8.143089 -6.3279943 3.3573773 -0.11101022 2.1816115 7.917959 3.2977047 -1.8979172 -8.396344 -2.4939399 9.684257 -6.928509 8.757218 5.5817122 -0.074831046 4.979651 7.7557096 -0.16714013 -10.269358 2.7661467 10.859863 3.451312 -1.2747942 -4.408536 3.1156063 8.724903 -3.0024278 -2.586349 0.23371555 7.336658 7.402491 -5.521887 -2.1549118 2.1139278 -7.1502037 2.4885511 6.4172325 -3.5630162 -14.989546 1.5853431 -2.6750698 -3.22432 7.6117754 0.949732 -0.23657836 -8.9193 -1.3554497 0.19688213 -6.7220078 -3.898445 6.116287 -5.0731153 8.266664 2.5380151 -1.494914 -3.7375913 -4.3639426 -1.6586926 8.251153 -3.9662158 4.152089 -3.917741 2.6966977 1.1212292 -3.0972002 2.5024223 8.315954 -0.6073585 -4.384021 -2.8143585 7.8752975 -3.2772834 -6.8945127 3.8279119 0.5285585 0.82562315 9.612168 0.08742101 -0.061242327 -3.042971 -6.6691046 -2.1125531 3.811622 -1.7830852 -2.2216446 -1.2468185 3.4716184 -9.592508 3.1340382 1.9251904 0.1372025 4.4867964 -0.83496416 -2.9927287 5.847618 3.0946236 -1.6924095 9.881493 3.1892087 1.3969998 9.2037 1.4988999 -1.0966848 2.2578213 -4.7367697 -2.7397792 3.477164 -10.8585825 -7.2777853 -4.655269 -7.5439506 -0.91307735 8.021869 -5.138861 2.0576472 -5.1097817 -0.5235664 7.9884663 3.5972145 -3.766748 -1.7502103 0.34757897 -0.9228535 2.148399 4.3480134 -0.49486426 2.269639 -8.397137 -4.7568593 1.5922524 -0.87702703 -4.4160767 6.2496157 1.9785537 -3.4707434 3.228773 4.405883 5.792067 6.111865 0.0701119 -6.7431293 -0.36875078 6.3187447 -7.3733196 2.6091247 -7.6680512 -1.9113252 -3.3082888 -8.5202265 4.1829104 -12.072033 -0.77946776 -0.68381333 -0.014468625 2.4907577 4.751434 3.646826 -1.048673 -0.46551305 9.603418 11.24328 -6.1113462 4.3350034 4.775155 0.17530254 -3.0674334 -10.7964735 -8.514696 -6.341208 8.351216 5.1566978 -5.608599 0.9062976 -0.1591721 7.4854145 -0.6102795 0.8916184 0.56350213 9.667578 -3.3173647 1.9878852 -5.415751 2.1320796 0.47901452 0.53941905 5.1223087	Rucaparib is a member of the class of azepinoindoles that is 1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one carrying additional 4-[(methylamino)methyl]phenyl and fluoro substituents at positions 2 and 8 respectively. It is an inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an antineoplastic agent. It is an azepinoindole, a member of caprolactams, an organofluorine compound and a secondary amino compound. It is a conjugate base of a rucaparib(1+).
149755	-0.29888394 8.490031 -4.4709706 -4.777074 -4.749227 -11.7977915 -2.996167 -0.21905318 1.9023597 4.8972745 9.125273 -8.999586 -2.9091854 15.03129 7.556535 0.31072825 12.323303 -0.06193475 -21.937475 9.968434 -3.6691453 -12.781956 -3.0223007 -5.577065 -2.5996137 -0.3134576 -1.8688331 13.911523 0.8854127 -9.685197 2.7112117 -1.210516 -0.07530101 11.828079 12.069773 2.1008248 -6.204807 10.341637 -0.64421695 -3.8512666 -6.201862 4.1090803 2.2561638 -10.679024 2.245713 -3.595028 5.282716 -3.9756684 2.3035612 12.8756485 10.71401 -6.947092 8.051057 5.280542 4.061225 5.886681 -7.8973174 -0.48288926 -7.352314 -2.3541315 -3.0338306 -2.5790255 -4.573719 13.932919 -6.248665 -2.1014102 3.7602048 6.5808187 -2.6543489 3.8281667 0.10345352 0.55553544 -8.968715 1.825752 -1.0415483 -8.191739 -13.671395 16.134901 12.069181 13.684485 -6.416334 -5.230338 -2.089176 6.5523586 3.3164914 -4.6621103 3.4655457 -6.343985 14.587693 -6.5913544 -0.26281345 -0.8593478 -4.468981 1.701946 -2.9737623 4.9985037 3.2634368 1.8635755 0.44567668 -3.3231208 4.894508 -13.437686 -13.863205 -1.4352072 11.137453 4.3555465 -2.6222842 -8.440913 -3.8193219 4.399908 -9.9129505 -1.518611 -1.9688973 -2.8660183 14.503203 -6.832038 1.2487814 1.7130282 5.8329105 8.528853 8.434352 2.3681242 -10.481423 -1.5038775 13.878113 -18.112537 15.262296 6.461439 -7.3654013 7.03786 6.8364186 0.58675563 -19.580915 9.503057 19.944025 9.149417 3.6998732 -3.1625571 9.735835 15.02812 -8.633711 -1.9489237 -6.2406073 2.219503 14.089898 -7.0012546 -7.0846567 7.710276 -12.508948 3.2530568 9.889154 -1.4165492 -21.607664 6.1828246 -3.0375178 0.57605445 13.490966 4.553661 3.7586126 -11.58507 -10.761979 1.579721 -8.748484 -1.0445127 4.856753 -5.9749393 24.2329 12.160209 -10.953162 -5.020891 3.1218312 7.5917263 7.826767 -0.5911864 -1.5797805 -3.625699 8.771448 6.977853 -5.238774 4.6875353 -1.2831147 -0.22240634 -12.120288 -2.4857118 2.7608263 -6.743869 -9.485389 6.3625574 0.6815076 -0.03984063 4.237066 5.0922327 2.4591546 1.5051562 -4.6236 -2.333292 7.5022326 -3.4108608 0.41351837 5.0361056 4.403635 -9.077186 4.2746253 9.088934 4.943884 0.93990546 0.18721256 -0.57043326 4.357533 5.92233 -0.11431277 8.136898 -0.7073462 -3.53934 3.901581 4.3039026 0.6617673 5.1203775 -0.032171346 -2.3250132 0.8829774 -9.312757 -2.220355 3.9327846 -9.247063 -7.020951 1.5763597 -2.9188993 3.414011 -3.714294 8.882732 9.0806265 3.6698058 -2.5167718 -3.4125304 3.9788458 -0.41411006 -2.191311 -5.1329103 -7.910562 -2.6468089 -7.4341164 -7.346548 0.65373415 -0.60798913 -5.3326163 4.455785 -1.6611012 -3.7858038 -4.028074 5.1775975 4.6617675 0.9497675 3.8830132 2.912042 2.8400705 5.2625837 -12.000536 2.4540794 -3.3744223 -3.5985448 -7.0516014 -7.88926 0.035444334 -4.345486 -0.10368686 5.0858483 2.0231774 6.4762683 4.0154986 3.4325166 -5.2923336 1.6390545 13.001511 15.127815 -0.52578676 3.0025961 2.8473628 3.8986633 -3.5725527 -15.91516 -10.939557 -6.2827563 10.212309 7.341587 -9.987491 1.3969133 -4.080918 12.836998 3.5137064 0.7382718 -3.9764667 18.002487 -2.3397644 1.8183784 -14.72541 6.035771 -2.5035837 6.400784 10.44677	Aclacinomycin T is an anthracycline that is aklavinone having an alpha-L-rhodosaminyl residue attached at position 4 via a glycosidic linkage. It has a role as an antimicrobial agent, an antineoplastic agent and a metabolite. It is an anthracycline, an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, a member of tetracenequinones, a methyl ester, a polyketide, a member of phenols and a tertiary alcohol. It derives from an aklavinone. It is a conjugate base of an aclacinomycin T(1+). It is a tautomer of an aclacinomycin T zwitterion.
53356208	-6.7456336 4.8749895 0.33538148 -3.276809 -2.0625985 -10.415581 -7.342546 -1.9541084 -1.7143066 0.5076122 10.943808 -10.976992 0.3578688 13.451004 6.8973618 1.457174 2.7353876 -0.31618613 -15.779769 10.256569 -4.151962 -5.1480365 2.0011392 -8.239033 -2.4875624 -0.20367981 -1.8368969 11.139332 -2.1562371 -3.8069923 4.0525546 -4.3977475 4.0009828 6.7370715 1.6558243 6.80849 -0.7290548 4.1396303 0.17969903 -1.1338139 -2.6983254 4.939776 -3.3829818 -8.071782 3.1684377 -7.335916 7.39151 -5.2156687 1.8308319 8.042508 8.1796665 -2.2712312 3.5343072 3.8926039 1.1481693 1.1932547 -3.368507 -1.1630508 -4.7249565 -3.4184604 -4.3749466 -4.304457 -2.23383 7.6294537 -0.28253955 -4.1810536 3.737027 -0.18732265 0.59797335 3.65602 2.4578686 2.431065 -1.5387975 2.2812257 -4.1098933 -2.366226 -9.562787 11.866817 7.7171407 9.513061 -1.714789 -6.268349 -0.72756153 -0.064821966 2.9545178 -3.7689924 -2.2306712 -2.4105744 14.696486 -1.3998171 -4.0289984 -6.876416 1.6601534 1.7123402 4.5568905 4.818158 3.3701172 0.24216172 -3.8965554 -0.8392035 2.080528 -7.254116 -8.223884 -5.643763 2.242576 2.5576203 -1.4434962 -6.2184453 2.2281885 2.6460254 -3.5602636 -5.0779266 -6.851253 -1.5328952 8.344942 -3.2062354 0.6422563 2.0148895 1.7449673 4.0438814 5.2414513 0.4679376 -5.943196 -1.2885563 8.591148 -9.949818 8.708164 8.096109 -6.836135 1.8000451 3.7167177 2.6354544 -11.525334 2.9778874 10.577302 4.635778 -2.5188117 -2.8471386 7.5838895 6.208853 -6.898447 -1.2440888 -2.89381 3.1535401 13.248741 -12.100005 -2.1441386 1.8328978 -5.1156735 4.2103696 7.279473 -2.4139307 -15.606707 4.2221136 -0.40723133 5.6655207 9.081248 1.6678069 4.9004016 -8.184816 -7.141408 -1.0198932 -2.8042917 -3.181198 9.861129 -4.614644 12.723402 6.937752 -4.513201 -1.8408854 3.0421658 2.5704043 6.1591253 -2.505257 2.266171 -1.702381 8.686859 6.362461 -7.1388307 -1.9371705 4.0034256 -1.5529262 -8.360194 -1.8078748 6.028943 -2.0053198 -6.1269574 3.9112358 2.3164554 3.1675274 3.5355577 -0.7201238 2.341819 -1.4930471 -4.518745 0.35185546 4.4220524 -2.874496 0.51471716 -2.129363 2.1528254 -3.690785 4.603404 4.8880796 2.3309991 -0.43446538 -2.0368955 -1.4726155 4.649975 4.351714 -1.465267 4.5387 -0.5784352 -0.80313313 4.275421 1.8540825 -3.3671923 6.351871 3.4089382 -3.0956988 5.0526032 -6.8007803 -6.7702656 1.9086907 -9.853325 -2.4053292 6.211685 0.6047775 -0.6417832 -2.123566 4.3772936 12.070752 -0.8777145 -4.7150583 -0.21787351 -0.022305088 -2.0033214 1.7281781 -3.3843067 -1.847182 0.20702522 -3.9227693 -1.4559413 -1.5131508 3.705085 -1.9539021 2.311587 -1.3263385 -4.184466 2.484484 0.830419 6.7074385 6.3485756 0.6442908 -4.519616 -2.0004127 1.6525357 -6.5210266 1.4597831 -3.2431173 -2.7364364 -6.47137 -3.4993005 4.153192 -5.2003393 -0.11725032 -1.4249058 1.5258015 1.5852029 2.101923 3.1963232 -4.3992887 -0.5067807 8.133877 13.545535 -1.2462318 4.2724624 3.6617346 3.7616382 -0.34429798 -10.617809 -5.846778 -8.157617 8.228619 9.99823 -4.7041783 4.70755 0.5330515 6.665016 -1.1588814 3.2244284 0.30511487 10.867845 -6.76455 2.2425005 -6.8663406 -2.2802584 -2.3590522 4.2742095 8.133084	(+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a member of phenols, a member of benzoic acids, a primary alcohol and a secondary alcohol.
24883430	6.490852 21.72354 4.5961485 -7.2044506 6.712503 -24.530193 -3.882574 15.494943 3.9557016 14.6429825 16.554873 -14.692523 0.3367594 9.131588 6.0514226 -8.99181 9.149526 0.86055523 -35.193855 14.202819 -19.149239 -17.67479 -18.487959 -18.030937 -16.963554 7.995064 4.4497895 20.205708 -8.305184 -15.507973 -0.09360807 -1.0496557 3.2386012 17.14451 21.807613 9.115977 3.7634654 20.803389 0.23892063 4.186616 -11.725992 -1.0103859 -5.297235 -8.660425 -21.281319 0.976055 7.2555447 0.9319843 -2.550019 10.855622 21.269493 0.6369468 13.879707 12.575396 18.342224 -6.690706 2.311536 -0.8459622 -7.9613266 -14.434144 4.6318254 -14.363577 11.254345 19.806122 -4.070683 -0.69761217 5.883833 1.1048466 6.872122 2.2878196 1.4328941 7.333408 -22.15545 9.657438 -0.8259181 3.6297905 -18.298784 11.415445 6.69828 6.4116936 -9.202891 -8.905516 -0.2149108 11.562962 1.931362 -2.5897088 12.166165 6.4121127 18.8408 -12.659693 -3.8343954 -0.6141329 9.846101 3.1156366 -6.2843614 -0.9115166 14.555289 -2.2501729 7.3841953 3.9504128 10.860022 9.445833 -13.18812 -1.9763919 -2.795702 -0.62692356 1.712499 -0.025264213 8.609822 23.404243 -18.780212 -3.5151255 -14.749741 -3.8703485 12.764377 -2.3753262 -4.4269524 3.6545658 14.5345 15.697488 20.15925 -0.755309 -23.907377 -0.17593822 12.883068 -25.92528 30.050154 17.82263 -5.0157366 23.31005 15.688962 -0.94713175 -18.794792 19.923744 28.756868 -0.83376217 8.40304 0.75233346 29.955801 17.766226 -2.659825 -5.011889 5.0530577 17.530159 29.021421 -26.61064 -8.146896 28.076721 -26.611994 4.123068 15.57349 -0.16878709 -26.434818 5.221804 -8.31731 6.211834 20.1599 22.8778 27.780025 -13.122539 -17.434242 2.4608126 -23.015068 -11.047041 10.746076 -10.8297615 30.584488 14.283734 -16.807997 -0.5011013 7.6965475 13.750387 12.155527 -5.430457 0.96923107 -5.7785892 27.369223 10.094984 -4.4167776 -5.607328 1.6973355 -2.0740342 -7.5630746 -1.4588618 17.670256 2.866196 -2.5854824 -4.8312564 3.651613 -0.012059391 15.431114 14.771914 3.414396 -5.627529 -4.0270643 8.811694 4.108221 -2.0939791 -1.1867667 -1.2154003 -8.271474 -9.977974 13.085175 15.947602 3.2511137 1.9816085 2.3458147 -4.403785 12.349748 12.740055 3.0914154 5.571787 2.0013626 0.5483509 2.3350706 11.02307 -6.1307783 6.9371457 14.67331 -2.5834253 -4.749663 -6.0281754 -9.617516 9.832785 -20.689854 -8.817204 -7.7761254 1.6558666 0.45353746 -0.84270847 0.8073896 12.469811 -7.4261465 -6.61002 -0.37382212 2.222559 20.374908 -4.63796 -5.2240267 -6.623221 4.945189 -0.0076217577 -0.7588544 -5.431136 11.906243 -1.1188993 1.2977314 -9.134392 -4.979333 2.068422 16.259344 7.6811604 4.861249 1.4722617 -1.2543995 6.7760835 7.0729747 -21.536713 -7.5782237 -4.3365197 -2.223318 -10.69271 -6.086616 -3.443741 7.4093213 -3.2153044 9.935041 1.420162 11.026288 -7.296769 -1.3904735 4.8406105 12.866737 -1.88273 21.191637 9.429145 -4.08612 -12.856443 2.1427343 0.777385 -0.38511223 -4.7298384 -8.694465 0.7355838 14.42924 -8.002193 0.28597045 -8.089357 11.239468 -2.8458455 15.623935 -3.8273191 16.385332 -6.1174192 3.8179383 -17.791985 -1.1024601 8.915012 6.841236 7.975585	Cis-dec-4-enoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis-dec-4-enoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-4-decenoic acid.
107646	2.138528 5.0551085 -3.1598525 -1.7576212 -1.0668377 -1.235393 -5.9663305 2.3170323 -1.5001446 2.0895073 6.0253253 -4.9305673 0.389117 5.632239 1.1680541 -1.9264102 1.8628644 1.123502 -5.661636 4.866843 -4.8877463 -0.25000167 -4.507802 -2.8114178 -5.128259 -0.84251577 -2.298563 4.6759787 -1.4632107 -4.5029836 -0.9517003 -0.5895211 2.7759988 4.1979504 2.6688356 1.3255175 2.2385538 1.3100262 1.0728763 -1.5274234 -3.2405045 -1.4950944 2.2043111 0.44391754 -2.787785 0.5283789 6.7197423 -5.7342157 -1.2483646 -2.3608446 3.979135 -1.9565067 3.3839693 2.475515 -0.18938364 1.3448802 -1.3892702 -2.2130725 -4.9714084 -1.8980716 1.7838176 -1.6008227 0.20894247 5.0124297 -1.1465726 1.6384168 0.6984559 1.5122907 -0.3405298 0.8439322 -0.75200343 0.16253975 -0.7464086 -2.0183358 -1.308339 -1.3188802 -2.1843197 5.890399 6.862376 3.6964583 -0.76390976 -4.0717206 0.5157562 4.707269 0.08412726 -1.3780415 1.8590455 -0.22222495 8.039664 -3.372263 -2.2946336 -2.3598232 -0.40969303 -0.33664072 -3.2469141 3.9343498 0.32655555 -2.0613847 -1.28257 1.9566355 0.94469213 -2.8068132 -3.4621701 -0.7765714 1.5611743 0.4624148 2.5277472 -2.257954 -1.254139 4.6652684 -2.6796472 -0.19147977 -2.711367 -2.4621346 3.3799977 -1.511457 -1.8262681 0.59858227 2.384606 4.1976833 1.8250394 -2.8404355 -4.967064 -0.27192065 4.2002735 -4.703206 6.706747 4.056891 1.3236576 2.9987504 1.3974622 -3.9311066 -7.444415 4.7894387 5.215626 0.61558366 3.5616014 -3.5065298 3.7848704 3.2931023 0.9372385 1.706057 1.8570957 2.6730008 5.8107224 -2.6877434 -4.0268197 8.79339 -4.187781 -0.3905292 4.0098166 -1.8786056 -3.1234007 -1.303616 -1.1775604 -1.0842662 2.8920212 2.837131 0.72648835 -3.095666 -1.2712309 -0.27528948 -8.938945 0.15414539 -0.19978033 -7.134402 9.61512 4.0124474 -2.3668404 -1.5292774 -0.05011618 -0.51600975 5.9484324 -2.0648549 3.1367981 -1.9806647 3.2259934 1.1234771 -2.313685 1.613698 2.041133 0.47505546 -1.9005724 -2.933427 3.5907083 0.5646557 -3.8808732 4.506278 -1.2874185 0.0407145 9.386231 2.0731926 0.032280568 -1.9835659 -3.3461158 -0.90795404 0.26515216 -2.5477448 0.4873466 0.36255148 3.241997 -4.390152 2.9597025 2.083111 1.4160879 2.437049 1.1777244 -3.3588452 2.0788636 3.018289 -0.5002926 3.7075858 3.3818471 4.4046016 4.1541696 1.8900943 0.5766951 0.9092684 -4.316846 2.41641 5.083856 -8.852999 -2.367962 -3.9210548 -4.3519907 -1.5134733 4.471901 -7.8702245 0.5944123 -3.1316607 0.16187131 3.2305963 3.2116325 0.40672624 1.8809192 1.8373185 -1.9537859 3.4312723 0.5939164 1.9125663 2.4677746 -9.773776 -5.4465456 1.8411459 -0.9485362 -0.5281869 6.192755 1.5343475 -5.537733 0.6033301 2.996598 4.5096493 7.582314 -1.2391006 -4.282318 0.5325193 3.0203009 -4.2311263 0.10904677 -7.030095 0.26529226 -0.4389016 -4.10683 2.222345 -3.6276538 -2.5520089 -2.3450556 1.5702688 3.7342665 4.3933597 -0.27260157 -0.8593992 2.6109135 5.95162 8.249093 -6.0603456 2.4451141 1.8946329 -3.3900754 -2.5235424 -5.24567 -2.6462474 -4.4508862 3.2666197 3.4974873 -2.276673 -0.123799026 -0.6352347 0.02534797 -0.44874287 3.7801251 0.3937043 4.503696 -4.394695 4.740346 -2.6477914 -0.111988015 2.9190474 -0.015897848 0.025890812	Thiamethoxam is an oxadiazane that is tetrahydro-N-nitro-4H-1,3,5-oxadiazin-4-imine bearing (2-chloro-1,3-thiazol-5-yl)methyl and methyl substituents at positions 3 and 5 respectively. It has a role as an antifeedant, a carcinogenic agent, an environmental contaminant, a xenobiotic and a neonicotinoid insectide. It is an oxadiazane, a member of 1,3-thiazoles, an organochlorine compound and a 2-nitroguanidine derivative. It derives from a 2-chlorothiazole.
7543	-1.7248168 4.5844293 -3.963736 -2.3294892 4.2396226 -5.242153 -8.707152 1.8641306 -2.6657248 -0.011814378 4.8694553 -7.4751196 0.15871935 5.3311706 2.8130102 -0.03775157 2.2119274 0.027580615 -10.619659 2.800261 -5.213141 -3.1694648 0.4847462 -5.5380983 1.574622 1.022983 -2.425199 5.902891 -1.3105865 -3.7896132 -1.3845412 -2.3437304 5.892917 4.4113784 -0.65658844 5.843946 0.9129793 1.5978171 2.155947 -0.8515477 -3.5671585 -0.4772847 1.7720125 -5.266241 -2.578566 -2.3284028 6.883379 -5.195952 -0.48696476 3.4321551 3.495781 0.6283425 4.988296 3.0106392 -0.9017471 0.9763434 -3.9739997 -4.817032 -4.999447 -1.9454225 -0.97770774 0.41926938 0.24144238 2.0862958 -1.7468376 1.5443602 0.44434646 3.8265707 -2.936129 4.2150154 1.8477503 2.7010078 -1.323002 -1.2250785 -2.1022987 -0.7117269 -1.1648443 5.5545983 8.225592 7.251026 3.0452921 -3.8734694 0.54382867 -0.3476007 -1.0255963 -0.40161705 0.52452266 0.4383889 6.703278 -1.9890424 -1.3203341 -5.094551 -0.31287962 0.6163428 0.66218644 1.8535947 -1.015074 0.5984602 -6.7364297 0.3679366 0.7072095 -2.7724335 -5.911669 -1.5968955 3.691438 0.6675396 2.7232347 -2.2817104 2.3405612 0.762001 -3.6020973 -3.9416814 -4.0597553 -3.2319937 6.18549 -2.7186763 4.6858387 1.0952806 0.23784763 4.542278 2.6744967 -4.4334984 -6.6861453 -1.2144179 5.3425927 -3.5791504 4.4427514 4.290077 0.044390954 0.83727074 4.455981 -0.1569945 -5.927373 4.254142 5.9532256 2.813902 -2.0418038 -3.0267873 2.6906943 3.1869009 0.26753023 -1.4162872 0.7377641 1.1929338 7.2809396 -6.5171127 -2.1505573 3.6590421 -7.3778934 0.6272524 8.511227 -3.512993 -8.305598 -0.4714235 -1.8377544 0.9151982 6.0293694 0.32452455 -1.7211103 -5.5683236 0.48371947 -1.9663794 -4.3478403 -2.9120104 5.6153784 -4.0603123 10.568282 3.4442062 -1.8878448 -3.1104884 -2.1125317 -1.1457226 7.8027797 -2.3035758 4.15787 -3.1776724 3.4458191 -3.462399 -3.5539622 0.13031484 5.4504776 -0.689837 -3.5348349 -5.1741085 6.2187114 1.3308169 -5.5526533 2.329441 0.20319551 0.010790423 8.760725 -1.3288063 -1.1506268 -1.1770072 -5.592807 -1.4074925 0.7132505 -2.0608194 -1.2337832 -3.2057524 0.9608534 -9.353393 2.153607 0.45523727 0.84619963 1.3596605 -0.602306 -2.857846 5.7567773 0.67793584 -4.6848116 8.587059 3.67954 2.4896288 3.7040005 1.530983 -2.4476748 3.0523825 -2.7032957 -2.6612144 3.591092 -11.673889 -6.4948587 -1.2604849 -5.2632713 -0.32784438 5.8445706 -7.7974663 1.5490782 -4.5052094 3.5105956 9.505738 1.722574 -1.1180434 -2.1990798 1.9913355 1.5347104 0.09091194 1.7519922 2.6896544 0.46507028 -6.3655505 -1.3887311 3.666827 -2.0852401 -2.9815924 4.9582906 0.50032216 -3.4179924 1.3102183 1.6765425 4.8002996 3.0197964 -1.3131561 -4.330842 -0.14635526 3.9371414 -3.7819436 1.3547814 -7.2513056 1.0489054 -1.8667611 -3.6567144 4.64758 -5.3223763 -1.5051441 -1.2650915 1.9078987 0.7533145 5.280944 1.9133389 -1.4420192 1.1863146 6.376727 9.918435 -5.6476345 3.6361153 5.1367655 -0.8675329 0.60885984 -6.496315 -7.6379037 -3.023996 6.125654 3.2690475 -1.6118279 4.8196325 -0.49933815 2.639987 -3.785006 2.1906748 1.9541391 3.4413738 -3.4954457 3.685763 -2.2084985 2.5762079 3.1944504 -2.2466598 1.8628708	4,4'-methylene-bis-(2-chloroaniline) is a chloroaniline that consists of two 2-chloroaniline units joined by a methylene bridge. It has a role as a metabolite.
42636949	3.1081805 13.380859 2.569747 -3.802562 -5.817411 -22.56911 -4.822621 -3.2880385 14.977456 11.968091 6.3850937 -10.201637 -13.462658 20.468775 7.873713 1.7887352 18.690687 -8.865696 -31.597338 16.62367 -8.946622 -25.257881 -20.98973 -1.7645692 -17.271547 3.3104024 0.022839382 19.158234 2.9516158 -9.938387 4.6548667 -1.8072112 0.6315272 12.540573 26.992077 -0.8286342 -6.319585 15.994075 -5.27235 -0.99635434 -18.610071 6.7290783 12.977053 -0.30650988 -1.2938033 -1.7376332 0.7346196 3.604104 -5.6269593 21.961916 12.66337 -9.869583 11.9248705 -1.691919 13.947516 10.273256 -5.945345 17.613508 -6.045789 -1.7094678 11.576894 -13.519001 -4.6123857 18.959373 -7.40668 -4.742218 5.666749 7.8691187 0.05560398 -10.443098 -5.937035 3.9568794 -12.908057 4.3438926 7.1535215 -9.205325 -14.191873 24.479303 4.186076 7.5825934 -11.167079 -8.6731 -2.4728367 10.773983 6.13822 -10.085247 13.33324 -3.2969646 20.376825 -8.171967 4.1488495 -2.3507426 -5.4414816 1.61162 -6.4101577 2.6697407 4.719714 5.1052294 -5.394877 -6.3461814 9.621697 -10.696733 -21.342154 -0.6406105 18.321972 9.639781 -6.803651 -6.9394155 -4.2915297 12.419978 -15.090334 9.531602 11.620531 -2.5301287 24.898285 -13.999511 -6.1543536 2.1153262 14.261323 13.119975 9.583825 6.8282404 -16.725077 -4.705304 13.736034 -28.593754 20.793161 11.334593 -15.973374 14.408866 0.38795382 5.742242 -21.561207 15.258514 30.818453 9.613722 11.821682 -1.2704763 21.320614 19.019224 -12.251613 0.5625296 3.8053055 6.188077 17.854248 -10.201157 -14.834974 18.32221 -14.544151 1.4758039 4.5024395 3.6657927 -15.427208 5.410836 3.7070618 6.1208277 22.483904 11.867431 21.057293 -7.431276 -20.059525 2.3924472 -13.305657 -2.4420187 -6.6657157 -3.9189534 37.11141 7.255239 -16.244066 -4.7401667 7.682236 13.722888 8.954586 -3.571443 -5.9128356 -0.62022126 9.963512 16.693647 -4.82252 4.038798 -15.755489 6.322882 -20.047611 -0.7820292 5.4239993 -3.647876 -0.535861 -4.665175 4.656494 -0.5166608 13.030027 10.113126 6.627202 0.49576396 4.558077 8.716111 11.512198 -0.5357082 3.660117 6.4621143 5.116953 0.74007314 9.474722 19.92357 12.617776 5.1560154 2.349557 -0.68713415 2.7389767 14.955031 4.5443544 -3.5741615 -13.265916 -12.313014 -1.4418789 7.930551 -0.2077801 -3.280555 1.4019178 -1.9350088 3.0000412 -8.860524 -2.2566502 7.70782 -2.3675551 -18.500448 -10.268635 3.7383032 7.6940527 7.1023893 0.09029621 0.5620454 10.457967 0.6386608 -1.5346915 4.5874305 10.2503605 1.0563239 -14.706312 -15.461424 -9.497307 -4.903151 -9.101875 3.1261694 2.7939959 -1.6274142 -0.3157007 0.22480206 -6.020139 -8.791244 7.193089 3.2869997 -7.809055 9.0585165 6.1537037 13.499686 3.6154358 -15.450113 -3.202477 5.3026953 -15.560403 -4.276745 -1.6141037 0.98330164 -3.4156327 -9.843208 8.145355 1.561778 12.380822 -2.887953 2.0033267 -0.5583201 -5.860772 9.618969 22.301086 10.42321 -4.589396 -5.127702 1.6266888 -1.516548 -11.307318 -8.766524 -0.7756691 3.1339402 8.116801 -16.45615 -17.699978 -4.958784 20.185585 7.3375874 4.6964526 -8.327228 29.896507 1.407645 0.097920075 -24.634 1.1994189 -8.110101 9.881714 11.015631	Elaeodendroside V is a cardenolide glycoside that is sarmentologenin glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl moiety. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has a role as a metabolite. It is a steroid lactone, a cardenolide glycoside and a hydroxy steroid. It derives from a sarmentologenin.
53262339	7.871266 16.52012 6.948371 -6.2711587 4.0304 -23.211515 -2.6063094 15.925699 6.561187 15.369218 15.977516 -11.380089 -1.6801214 8.376015 6.1608577 -10.305956 9.160961 -1.8466681 -30.470234 11.149065 -21.762901 -18.455843 -17.549631 -16.714363 -17.754932 5.801626 5.3262043 18.888763 -8.905508 -14.397143 -1.7976067 -1.4366554 3.2386355 16.57945 18.297447 8.618271 6.198279 17.23357 -0.8764504 6.1338453 -13.371983 0.275633 -2.9589775 -8.942842 -16.316471 1.3130188 10.510562 -1.4192071 -4.1521387 7.707601 21.978552 -1.4887478 14.696005 9.460957 18.586962 -1.798185 3.1893055 -2.2390046 -9.208564 -12.364659 7.975362 -12.614726 9.833286 12.83938 -3.3301055 -1.9336909 8.960118 2.0715582 5.3204827 2.1215274 0.0812853 8.91198 -20.377598 8.099373 -1.1739557 2.475151 -19.040403 6.4380136 6.776704 5.1882467 -7.844915 -9.879865 -0.97852 7.2059317 3.2278438 -3.1419635 13.363078 9.341409 15.129784 -7.468927 -4.8862457 -1.8105743 6.23245 4.044649 -8.143019 2.070551 15.548175 -0.009559486 5.792959 3.6997344 9.408017 8.767803 -8.5290365 -1.1844794 -2.2988877 -4.0499706 -1.092082 -0.50747806 9.118285 22.364685 -19.216425 -6.4398575 -13.14395 -4.235068 14.1898365 0.76002645 -2.7559814 -0.5312621 13.245586 12.243856 17.599043 -3.2331104 -23.507132 -1.2914388 9.7141 -22.73272 27.995758 15.601551 -2.0238712 22.416714 12.100285 -0.47848898 -17.80168 17.880518 23.394073 2.3934617 7.704398 1.1045088 26.344954 15.044327 -2.8796637 -7.288913 4.607605 17.208746 27.277416 -23.436344 -4.8485155 25.898596 -21.956856 3.2342627 14.3218775 -0.61604744 -23.256311 3.0465603 -5.264681 4.860455 16.002413 19.823011 22.322079 -10.338394 -12.22735 3.5778332 -20.807608 -11.376943 6.5462723 -11.110734 27.848486 12.845489 -18.662933 -2.2702792 8.235138 13.532338 10.947408 -6.518653 2.398671 -8.553732 23.671036 11.99111 0.7380059 -4.1802197 3.919014 -2.2315278 -7.2144046 -2.8454351 10.627597 -0.83886594 -3.2283638 -2.168771 2.5741274 -0.7310612 14.88589 11.75662 3.3049026 -3.2800426 -5.6181216 6.6219506 2.6202586 -5.3426814 -3.3687418 -1.1585896 -9.50914 -11.5030775 11.422283 17.404911 0.5218014 4.8986044 2.6069994 -3.3009498 13.724634 12.964094 4.635093 3.273207 -1.0459191 4.789265 -0.6336143 11.802952 -4.8819695 7.884869 13.475027 1.171704 -1.1442841 -9.599402 -8.579235 6.873029 -16.350706 -12.502649 -3.6052568 1.2632017 2.2675948 -2.847447 -0.5292783 13.95537 -5.2803106 -5.552409 1.5076346 1.963631 17.8285 -5.112896 -1.5750763 -5.844404 8.017192 1.6199391 -1.223196 -7.8485126 13.103636 -0.21208066 3.077501 -5.979167 -4.186473 -1.9696631 13.937906 10.402622 6.9543314 0.6912406 -4.227317 8.11288 3.7347322 -19.211178 -4.100366 -2.6774247 -1.2302111 -5.942145 -2.852618 -4.2409616 6.3702135 -4.444172 6.292194 4.197293 10.3008 -5.5579276 0.4403335 6.27452 14.567566 0.25545037 23.327875 2.8033862 -2.3235345 -12.201479 -1.1360984 3.610194 0.49905184 -6.8996673 -11.754614 -0.20789783 13.525324 -10.186954 -1.5875561 -8.471951 9.118781 -3.6690543 18.515947 0.5649868 16.567749 -7.579722 2.6844668 -18.576181 -3.715222 11.97986 7.1305447 7.3714547	3-hydroxyisovaleryl-CoA(4-) is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-hydroxyisovaleryl-CoA. Major species at pH 7.3. It is a conjugate base of a 3-hydroxyisovaleryl-CoA.
132472353	8.13694 15.807078 5.761267 -15.382351 -5.9494734 -17.400652 -9.74264 6.974926 -16.189646 11.855426 20.418827 -11.679949 7.686364 0.5393627 1.070836 -12.436503 4.096993 5.5550776 -21.50118 9.179466 -12.81714 -12.908066 -8.35366 -16.942085 -10.487636 10.440747 14.663062 16.797462 -8.730887 -16.235455 -4.433848 -12.781623 -5.652489 12.205097 20.199417 12.379671 1.0349222 10.264422 1.6705205 15.221682 -1.3492522 -11.204216 0.2755704 1.9950297 -15.200401 7.8849187 0.16702911 2.4350502 -9.133482 4.9324427 17.751404 8.5807705 8.61099 11.225411 5.5705714 -4.7808642 2.3104365 1.9850109 0.32800996 -7.3484945 1.6234082 -10.595444 2.0843506 12.015761 -1.9328396 3.983716 8.840248 0.26477915 6.768441 -11.782347 11.354127 5.768785 -13.026514 -1.7722007 -8.739421 3.3597157 -12.224913 5.2986546 2.2878182 9.511469 -10.606608 -4.379096 0.055044875 15.271709 5.9523096 -6.071779 -5.097983 4.1707025 11.026497 -2.6951418 3.3153057 4.565628 6.7495866 2.3244417 -5.84466 5.3285475 -0.78481025 -0.5581313 -6.779061 3.0108678 9.119279 1.541714 -10.690175 -7.584864 -7.332175 2.7543633 -6.373002 1.4827698 3.4499235 10.235686 -10.424697 -6.802433 -18.60258 -5.212521 0.81506896 -0.4195369 -8.383991 10.011629 8.99805 14.864625 18.713795 -3.9594862 1.6694117 1.4487633 11.544193 -23.848738 18.89287 21.298235 -6.5126443 10.0165415 17.783886 -4.148764 -9.641166 6.9518595 12.841268 -9.39863 0.619836 -2.749771 24.797997 3.1783948 -0.8109011 -1.5884988 8.811583 15.322533 17.186893 -23.10844 -2.616296 12.488413 -9.568638 -2.8517275 -2.4139118 -1.9534928 -16.74215 3.9231868 2.89299 -4.265394 3.0775163 12.994373 18.587868 -4.314804 -20.792229 12.611815 0.033602178 -12.120381 12.062014 -8.490575 10.038092 13.5325575 -8.095089 7.818796 -5.944874 15.55845 -0.446148 3.2648995 -2.6800008 1.7239661 22.793478 10.331384 -8.761516 -15.652267 11.13409 2.3096466 -14.103907 2.5575264 9.311995 4.508052 -11.119851 -0.9983126 6.2789946 12.527923 11.451224 20.897163 2.9320526 -8.998475 -0.3538936 9.619449 11.206677 5.087431 8.787837 -0.5179195 -1.6720345 1.5265547 3.6074255 3.180242 2.3090026 -6.473425 5.4179425 -5.6276298 10.984446 -0.7201703 0.077295065 4.0821576 9.01083 -7.653493 9.158587 -2.142559 -5.9423447 -10.006572 8.714765 -1.6830052 -0.39151952 14.551779 -8.134945 6.546009 -23.053686 4.938129 -9.185919 1.0840651 -10.735648 10.771196 3.745872 5.806783 -4.76821 -8.285783 10.363649 -4.2509203 10.0273075 -8.095125 -7.956815 -10.498543 0.9602941 -1.7263027 -0.34500843 -10.52966 4.460882 3.73561 -6.807768 1.0137751 -10.713543 13.4814415 17.192364 7.4795804 0.9477648 7.302953 0.086145245 -7.7107472 19.00039 -3.9841442 -7.888217 -8.272945 10.5594635 -12.73063 -4.4186735 -5.6402807 2.6093197 8.059427 16.267086 1.6939926 18.312511 -6.279413 -6.916805 -0.56515265 5.7041945 8.379466 8.090389 11.397295 2.2560759 5.1480775 2.4728227 -7.08259 -13.301385 10.462283 -7.461434 4.659902 15.951949 8.545932 -0.3630758 -0.5073249 13.513134 6.774753 19.69496 4.573667 8.203731 -6.3320026 -0.24357007 -5.905871 -0.9638554 5.585194 10.950441 3.425672	(8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(2-) is a docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of an (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid.
86289230	0.15600976 1.9016516 2.5336192 -3.4878967 -0.9587758 -4.8459826 -1.3793416 2.4383738 -1.6298256 1.97099 4.132863 -4.1355615 -0.44551846 -1.5155364 -1.7324946 -2.0107796 -3.9609165 0.66965556 -2.838458 0.3648844 -5.853221 -3.4915485 -3.6737504 -4.2644033 -0.7731444 3.699835 1.3530146 1.5804372 -1.2950208 -3.106811 -0.29218102 -5.1886425 -0.9934107 2.308292 3.1938396 1.6662483 -1.253138 3.3161733 -0.34063548 3.7246153 -2.3424141 -5.350456 -1.1132565 -0.51431686 -2.9734845 1.8041474 0.54698026 1.8824408 -2.518858 3.5911195 5.4059095 -0.12470211 2.905936 2.2208185 2.5480433 -1.6645259 2.6539032 0.007259026 -1.7762376 -0.12309085 0.38122383 -2.5256505 1.7989556 2.7049463 -0.6019096 1.2090609 1.4323785 -0.6667386 0.89281005 -0.5640472 0.62213314 2.392665 -2.3244991 -0.4324084 -2.9086318 0.33622295 -2.260602 0.4382172 -0.3940098 3.0398574 -2.858735 -2.8315377 0.14215052 2.0576138 1.2636626 -3.0893457 2.8038049 3.7471695 1.8135036 2.5856373 0.12643082 0.6148391 -0.4188612 -0.07979311 -2.2849994 1.9247167 -0.13159785 0.45704967 -1.3893486 -0.1988812 1.9588957 1.4437358 -2.5191338 -2.6604528 -1.0243827 -1.4046241 -0.3139891 -0.15994494 0.4755325 1.5545794 -1.8639569 -2.546267 -2.4778013 1.2534865 3.7720037 -0.70805746 0.21142408 -0.1986545 3.3951342 1.7756343 4.34443 0.29285988 -4.3054647 -0.9337152 0.12583925 -3.5755012 3.9801404 5.1623974 -0.2972924 -0.19860739 3.8044858 0.31603935 -2.007792 1.1531967 1.9359224 -0.2783042 0.97783047 -0.50201434 6.450635 -1.5254908 -1.4619877 -0.66060364 2.2250834 4.3524985 4.267053 -3.554233 1.3656821 3.123972 -1.2447982 1.0442133 0.2545012 2.0294409 -5.072051 -0.98913383 1.4561657 0.73860806 4.108521 2.3653247 3.2817998 0.5993505 -3.5354347 1.5170465 -0.8859466 -3.5341277 1.7334824 -3.1345177 2.8741562 1.1504252 -3.2196012 3.8264306 0.518817 4.078138 -0.10628727 -1.5507212 0.09656864 -1.1824145 5.2075424 3.0665467 -2.2753625 -6.876962 2.4175243 0.7157012 -2.36833 0.92075706 1.5521111 -0.68278354 -1.3482721 0.66707337 3.3729653 3.6874056 3.0709524 6.4984035 -1.4238094 -0.90599346 -3.3695858 1.719417 -0.23726158 2.2012856 1.5259279 0.11622727 -3.5702424 1.1194313 1.9415268 1.9547665 0.63711107 -1.4691538 0.8596848 0.7292025 1.3508642 1.9591547 -0.22671184 -0.92101246 -0.12417866 -0.8444406 -0.27991596 0.45954928 -3.154193 -0.45147696 2.863931 -0.9248064 0.25067335 1.8100983 -0.7464181 1.5768911 -5.3264713 -0.97530913 -1.8227322 -0.14305001 -3.8818254 3.5346541 -1.0818806 2.3071985 -2.3344893 -0.45510715 3.4856193 -2.0636294 3.5346768 -0.39304423 -0.33175936 1.5772827 1.9746166 0.29137033 -0.15567282 -1.6606624 2.6877067 -1.2790813 -2.6651826 1.2574306 -3.397821 2.598429 3.4626555 1.3353338 0.28360698 3.4468415 0.010272026 -0.85796016 1.9806963 -4.9933367 1.1129375 0.34661552 2.1069887 -1.2552997 1.0868425 -1.2127923 1.4720877 1.6090792 1.5897732 -0.07697344 5.1922693 -0.81647205 -0.9590015 0.5538575 0.35656065 1.3726873 4.7213373 0.70037997 1.3024267 -1.3324642 -1.5924151 -1.2540319 -0.8370356 -0.6837019 -2.9248474 -0.6311755 5.3992896 -0.15117578 -1.42932 0.74196684 3.0913203 0.81126225 5.2523704 0.8183143 2.7966573 -3.9520283 -0.71574354 -4.4600434 -1.4076804 -0.26794934 3.376917 1.2739642	(3S)-3-hydroxy-L-lysine(1+) is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (3S)-3-hydroxy-L-lysine: major species at pH 7.3. It is a conjugate acid of a (3S)-3-hydroxy-L-lysine.
441802	1.3032451 7.113538 -2.066717 -3.3990123 -7.3603306 -12.108711 -5.823185 -1.591828 6.719553 5.8082066 5.76087 -8.880596 -2.46368 12.72994 2.4426267 0.123535536 13.308167 -3.204054 -20.36401 7.5704913 -2.7228255 -17.211 -7.840535 -1.5985643 -9.802329 -0.16204508 0.42588088 15.371571 0.41247702 -8.97393 4.0611243 -4.625229 -0.9709416 11.003059 14.02802 1.3926058 -3.648715 7.95587 -2.780272 0.21370308 -7.0223503 5.822053 7.383147 -5.4648824 -3.8811255 -7.6956086 0.6675153 1.1707413 -0.62485516 10.82713 10.903503 -6.1440277 7.4655013 2.189518 6.610318 6.66836 -3.2499177 4.4571753 -2.938273 -2.2526028 6.1491294 -9.505248 -3.9624465 15.9460945 -5.9363346 -2.7289777 8.051964 9.964107 3.601458 -4.7394886 -4.9356236 3.1979818 -12.484886 1.1901963 2.6643243 -3.756861 -11.534548 15.888252 4.482803 11.029566 -5.577747 -3.1169615 0.16243058 9.761284 2.2443058 -6.9796805 4.8005247 -3.521699 14.438016 -5.4192553 0.8394666 1.036401 -2.3716087 2.5232818 -6.025909 4.5558248 6.3555303 5.562753 -3.11108 -5.920312 3.2157292 -9.365864 -11.862363 -1.2440479 10.356063 4.8387165 -1.6301086 -9.547051 -3.3979964 8.442236 -8.578827 2.0703096 -0.34873137 -2.183066 12.12688 -5.048081 -1.299829 1.4339297 9.387161 7.221814 5.705829 1.5365883 -7.3872275 -4.1478977 9.196854 -18.332483 15.445737 6.632287 -5.452933 9.718733 5.1403384 3.3893635 -11.640396 8.609539 17.343706 5.117163 4.3784137 2.4426043 12.942027 12.900761 -4.2284975 -1.5718265 -4.3320923 1.6044517 10.5956135 -8.456734 -6.859654 6.8323264 -8.534846 -3.514499 1.2047604 0.19054443 -14.743454 4.8795853 2.7988267 -0.019388497 11.574635 5.744422 10.991379 -8.109049 -12.394915 2.7905548 -4.312131 -5.3961887 -3.6756816 -1.99551 20.986265 9.374658 -14.330265 -4.548531 4.3762574 11.970973 3.775866 2.9191291 -5.0743337 -3.9452758 5.303457 10.713802 -3.223617 1.1722835 -4.842067 2.044735 -12.075476 -1.0160831 2.2347548 -1.641318 -7.098222 4.3906016 5.665538 2.5954947 7.02816 5.99536 3.2011793 -1.5909207 4.2134914 -0.24607788 9.756999 0.51096404 2.5566046 4.7154303 -1.4716434 -1.1806749 2.715989 13.362589 3.0802178 2.3738666 7.611663 -0.9068757 5.5163636 7.6700525 3.1561804 -1.5862141 -4.097247 -8.607064 -1.0409914 5.011063 -1.8481402 1.3035753 2.8050435 0.16782053 2.0214088 -8.527719 -4.8673344 5.217076 -5.754925 -9.486614 -2.9516933 2.7237356 1.8479576 2.3275104 6.8639574 5.510956 1.9710507 -2.0884917 1.0713097 2.8725433 5.8446126 -0.212868 -7.054024 -8.02093 -6.1842003 -0.14056888 -7.9569874 1.5579816 0.27855417 -5.0844636 -0.5343694 0.67329526 -6.26106 -8.806791 5.107332 1.9124146 -6.918727 3.1435158 2.3128846 8.430828 3.6137066 -6.004826 -0.54868484 3.1061063 -6.3763046 -4.03072 -1.8018159 1.4861145 -1.2790161 -2.697768 2.6554308 -0.18406841 4.332259 -1.0263891 1.9364519 -4.611925 -0.909909 8.650213 10.579905 2.370465 0.43014365 2.381371 0.743868 -1.8785069 -13.454311 -3.667192 -2.733163 6.6102953 5.3901215 -6.318495 -7.573238 -1.9505169 9.63553 2.2322738 5.660246 -3.8167253 19.709509 0.6449827 -3.9315307 -17.953148 3.8750722 -5.5418744 2.9191241 10.68455	Isobrucein A is a quassinoid consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a 3-methylbutanoyloxy group. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an enone, an organic heteropentacyclic compound, a quassinoid, a triol, a methyl ester and a secondary alpha-hydroxy ketone.
46931153	-1.750362 24.856861 6.3661456 -6.0671387 -8.91882 -43.666492 4.0136566 0.8179285 22.463358 10.02037 4.9097924 -9.483757 -16.680845 8.915365 5.517452 0.7766634 16.193296 -11.97028 -50.34532 29.143005 -14.262432 -41.15755 -28.862225 -12.974124 -17.287212 7.795583 10.975561 19.148172 1.9022659 -15.992711 7.508094 -11.781325 3.0413136 22.186012 33.9745 5.2963715 -8.405047 25.56154 -0.24396692 0.44669902 -25.685896 17.555 6.040633 -3.4204605 -12.0602045 -1.8565508 -2.044451 14.200799 -12.55413 37.29213 21.80655 -5.890096 19.020725 8.434198 25.738596 6.365495 -4.188288 27.935482 -7.1750584 -7.098589 17.149048 -19.10026 6.8606606 28.027102 -16.174679 -2.9069295 17.173927 6.596447 4.4422603 -13.012294 1.2980062 10.095061 -29.249264 6.3159256 2.292288 -7.6422997 -31.417948 25.203428 2.9169552 11.968301 -23.33454 -19.819387 -8.801936 8.442947 13.3767185 -12.942007 18.223902 8.11471 23.61173 -4.391027 -1.1035048 -2.6534293 -0.9116355 11.036274 -5.749893 4.2584586 21.921234 -0.6178323 -5.525183 -9.8778515 24.334887 -3.871999 -30.787033 -7.5429053 14.783227 5.1784525 -8.52651 2.8543563 2.6656632 17.618212 -17.325619 6.418333 3.600413 -1.5326605 34.777527 -18.626839 -11.219084 12.528855 23.399902 15.791553 13.563497 8.33343 -30.687273 -9.266921 18.67894 -36.64878 31.376139 27.126297 -24.48209 19.701572 0.8725729 15.535117 -38.025978 33.267197 50.50245 2.6196582 9.225389 -4.0323615 45.783245 28.225008 -11.835019 -2.5043952 4.742398 14.419001 44.76539 -30.276241 -16.55342 36.811512 -21.719147 3.2074108 10.532182 13.799768 -27.99274 7.6401253 7.283958 15.312007 43.502056 27.495663 39.878365 -12.234018 -37.60526 -3.352773 -23.218405 -2.599041 5.736631 -9.663341 59.27902 12.857405 -28.04329 0.8962194 16.911823 21.66932 22.646902 -8.32445 -8.75709 3.7992542 42.706505 33.86769 -8.939068 -2.7147691 -18.852318 -2.4845042 -26.15006 7.846288 9.064153 1.0446672 2.7456117 -10.758892 12.440545 0.31381395 21.855928 16.546381 10.876544 6.305134 3.8496706 17.086485 16.18625 4.784149 7.123922 1.1330639 -5.2294106 1.6471297 15.120272 27.910038 13.640762 -1.9300324 4.5901427 -4.6939387 4.1686273 18.026203 12.055628 -3.3188689 -15.985559 -5.5815516 -2.3950007 14.745517 -8.896289 -2.5343146 18.285313 -5.8545704 -1.5668267 2.570785 -8.247471 27.091639 -20.042034 -18.98523 -19.451706 15.963931 1.3414897 14.208997 3.4737616 9.437647 2.0500767 -1.0587758 0.816834 -1.436555 20.93724 2.238433 -32.41476 -22.832485 -1.0632825 -0.727324 -5.3610525 -3.6239827 20.755905 -3.7174044 -2.257192 -11.74128 -8.616386 -4.0394454 14.725626 8.538949 -11.111269 13.866271 10.698763 16.166267 4.593744 -30.270536 -9.356712 7.8190227 -16.233812 -14.556448 6.0856905 -1.1100645 6.491782 -9.7821045 17.09297 7.122033 21.185696 -12.0835085 2.7933145 7.8348145 -1.2556571 2.217379 33.599606 31.24886 -6.5343494 -15.333181 9.673608 12.00343 -1.0961943 -2.3620505 3.9064124 2.5607598 19.367495 -19.663736 -14.508952 -5.221907 23.342491 2.1504145 17.971191 -25.559015 44.662125 -7.8523364 2.4090765 -39.784344 -8.100421 -11.129595 22.684984 16.180986	Alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-4P-(1->6)-alpha-D-GlcNAc is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
5318767	-4.0196147 8.17911 1.0038075 -2.473844 1.91432 -24.000887 -3.458364 2.5215926 9.373714 2.916587 5.801731 -12.247867 -8.300961 18.62454 11.282675 -1.3117211 9.763559 -6.342391 -31.041807 13.369063 -8.5740185 -18.43397 -7.6255636 -9.511073 -5.25736 1.5667348 -0.45089397 11.056706 -0.87939745 -6.7351093 0.6776573 -1.0907288 6.9704227 9.387131 14.793703 3.6673496 -2.4176357 9.156976 2.6415846 -2.2707744 -10.051608 4.293273 -2.320274 -6.1104803 0.46154597 -1.9814574 7.532751 0.2580385 2.166964 23.252148 10.886358 -1.5225013 9.124097 3.5441084 9.904553 3.285888 -9.335516 2.0410872 -5.4292555 -1.2412459 -0.6289276 -7.5777993 -1.665724 4.533132 -5.0361924 -0.52399296 3.0893853 5.4680166 -3.1546922 -1.9904381 3.9974914 2.0193388 -7.753338 5.572915 -1.7129455 -9.390344 -18.897926 20.042162 6.7179546 9.293704 -5.880019 -10.269027 -2.8902614 1.6839086 4.2811146 -2.1660984 6.6878843 -1.2506936 14.576366 -7.888193 -2.5906491 -8.81403 -1.1667029 1.2730856 1.0331289 -3.044882 7.9283414 2.7505918 -4.7186236 -2.2616382 6.0086756 -8.626517 -17.025995 -2.171086 14.147658 5.8304877 -0.19552277 -3.3176408 3.8742962 1.0447525 -10.555707 3.0381415 0.9023942 -2.2541113 18.931185 -12.124202 -1.380672 1.4580548 11.361149 12.8440275 11.313346 2.6751103 -14.111658 -6.40405 11.955237 -21.589594 16.012716 11.44333 -15.370675 7.6307487 2.2737472 4.1777034 -16.043463 11.197871 27.160027 9.542779 2.5916646 -7.1746416 13.148531 18.034372 -8.599746 -2.1461654 0.43776774 8.202544 27.078135 -10.160969 -7.07677 12.011827 -15.558768 1.6618875 16.79555 -1.0578058 -20.813725 5.4125934 -6.040774 7.5597134 18.779182 7.1793766 13.477968 -12.8262005 -14.940169 2.0964966 -7.1074843 -4.3558187 14.074462 -4.135201 32.405376 10.141161 -8.296954 -4.9799857 6.9171443 11.045977 12.181225 -4.395805 -0.23144113 0.20303059 12.550818 7.776008 -6.3431144 3.299823 -4.0126696 -0.7009121 -17.09978 -3.6316562 4.609731 -5.1763124 -3.444211 -2.930541 0.4359749 -0.16913626 11.447679 2.6070848 2.404605 5.6590466 -6.0869565 3.8537252 4.7317934 -0.8492868 -1.2105148 -1.6407247 2.0288498 -10.162109 6.356054 12.432067 3.0258398 -1.2946064 -4.382588 -1.8972989 4.2417397 7.552618 -0.30091769 4.102437 -6.118561 -2.6556544 -0.0232701 8.102459 -2.1215553 5.0965514 1.1053604 -9.700637 -0.54002917 -10.581246 -5.5959644 3.3672166 -8.308173 -9.071607 0.6944516 -1.9217763 6.5538173 -3.2416327 4.4231358 10.824756 5.8466415 -0.6215893 -7.462969 -0.66943556 6.5749636 1.106902 -10.067524 -7.7142086 -2.6935484 -8.46833 -6.817397 -0.6415255 9.308374 -0.08301655 5.0462213 -6.47329 -4.402306 -0.7461729 3.2824588 8.988393 -1.6777241 5.6689196 1.5362931 6.8409586 3.368854 -17.154251 -3.7077441 -3.6859584 -7.301527 -7.9973106 -3.7933729 4.982409 -6.7798667 -3.3028815 4.8728924 2.9264567 7.0034947 5.0640683 4.9736476 -2.4750304 -0.39004195 11.461697 20.936077 9.580624 3.859925 -0.0015811995 7.277013 3.151326 -7.6659527 -10.870772 -3.7577076 6.9194274 11.582043 -11.298054 -1.1753051 -4.2517285 16.762081 5.3103123 2.37987 -3.6598368 20.51342 -3.2183566 5.2286644 -14.564345 1.2403779 -6.0307646 7.3758345 6.405611	Kaempferol-3-rutinoside is a kaempferol O-glucoside that is kaempferol attached to a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue at position 3 via a glycosidic linkage. It has been isolated from the leaves of Solanum campaniforme. It has a role as a metabolite, a radical scavenger and a plant metabolite. It is a rutinoside, a trihydroxyflavone, a disaccharide derivative and a kaempferol O-glucoside.
25244267	1.5658557 2.417642 2.073741 -3.7412226 -4.040843 -6.909864 0.3458961 2.4716933 -1.8473629 2.3353686 2.4577043 -2.73796 0.34999514 -3.74968 -2.6965375 -3.4914691 -1.5063633 -0.19053204 -2.830581 2.057073 -5.46928 -5.3574424 -2.4026253 -4.7672486 -1.7993579 1.6134491 3.1169748 2.966915 -1.798939 -4.7477303 -3.504201 -5.620648 -0.10314709 2.8466513 1.9757822 2.006614 -0.4887143 3.7123914 0.4246815 8.543634 -3.4245486 -0.33415338 0.98689467 0.45041236 -3.1050866 1.7328204 0.16539536 0.20920788 -3.32957 0.9198613 6.073185 1.172661 1.9223794 3.522563 3.656718 0.5477512 2.202725 -1.3663088 -1.3927636 0.27056155 0.95196784 -1.3057809 0.2765337 0.6562977 -2.5295005 2.817916 3.5493686 0.19589916 2.5455167 -0.59517986 2.9004297 3.7518344 -4.6794744 -1.91542 -4.2771044 -2.2414558 -3.3588374 -1.6992729 -0.6429391 2.500347 -3.3056686 -5.2871513 -2.0843296 0.9599139 2.5244114 -2.793545 -1.83373 4.5654182 -0.5982957 2.2883322 -0.9400364 1.5040593 -1.781954 3.2547274 -3.1233623 2.3156269 1.8344387 -1.8201879 -2.77785 -1.3171155 2.7319863 -1.1831185 -2.7413597 -3.6329632 -3.325963 -2.0529017 -2.1033382 -2.243152 -0.424644 2.4441915 -1.0408412 -2.017459 -3.3843317 1.2003057 2.532646 0.15284115 2.9074533 0.41771358 1.9886305 1.4068968 3.1855748 -2.6384397 -2.4513392 -2.5829148 -0.41123194 -2.1274004 4.8534756 5.425741 0.35283208 -0.05050786 4.1695623 -0.5536235 -4.279289 2.5089407 2.72007 1.1688298 0.68444645 -1.1265018 7.472811 -0.6584729 -0.24558173 -0.92646736 -0.89131826 4.461262 5.5104885 -4.731431 0.69755876 2.5171523 1.675708 0.79088426 -0.25998652 0.557516 -3.8503942 -2.33878 1.8664993 0.39954203 5.4070263 0.9972764 2.317248 0.22609465 -6.4254646 2.134962 -0.016172398 -3.9072492 0.06787519 -6.593285 4.496765 2.4067252 -4.25031 1.6415455 -0.6478245 2.6675298 1.6345834 1.4278009 0.76663655 -1.2788657 4.0934196 4.387339 0.094605826 -5.7764096 4.6397195 -0.61345243 -3.7656727 1.6083267 0.25108624 -1.2154677 -4.3327084 2.5262938 1.9575194 2.8692524 5.4153895 5.7423277 1.6101078 -0.28942385 -4.5992007 0.7898767 3.5054743 1.9794558 -0.29045683 -2.3588693 -6.027815 -1.0861953 1.7624416 4.7865353 -1.0376339 -1.2741594 3.2291827 1.7843665 3.4302216 3.5051663 -0.19639196 -1.0209453 0.24998002 0.0617494 3.7976096 -0.9717007 -4.821943 -3.0149214 2.2653413 1.5403259 0.6300522 2.4466193 -3.6747959 2.5663607 -6.0996222 -0.21459135 0.66507685 1.6171538 -3.9337285 1.127099 0.5215807 2.8164065 -3.5528114 -1.4777969 2.5937815 -0.104489505 3.510021 -2.364089 -0.8660594 0.4115752 3.2781906 0.5043835 -1.5746754 -1.6345028 2.4854567 -3.424458 -0.14069785 2.803814 -2.701799 -0.63798237 4.877818 2.2257156 -1.807481 1.9455713 -1.9896065 0.41987586 3.4619415 -2.1373239 1.612741 -1.485076 2.2420623 -3.9429917 1.5133612 -1.6838185 -0.78155106 2.1897545 0.011171758 0.5051991 3.3862143 -2.7424912 -1.2989972 1.551691 4.9076653 5.4128637 3.225883 -0.58593744 1.785989 -1.9195199 -3.3471127 -1.2000426 -2.8798254 -0.012017071 -1.2523326 -1.9756752 2.6846628 -0.43655282 1.6573073 -0.36965594 0.7760078 -1.0544376 8.385816 0.6927776 2.2108507 -3.5555828 -1.0068778 -3.7523067 -1.1750495 -0.07288672 5.1531744 1.8569698	Oxalatosuccinate(3-) is a tricarboxylic acid trianion that is the conjugate base of oxalosuccinic acid. It has a role as a fundamental metabolite. It is a conjugate base of an oxalosuccinic acid.
53480926	3.5673058 10.673787 3.228047 -6.858311 2.3259945 -9.136742 -4.6278515 5.8614845 -5.0137796 6.2240047 10.264934 -7.993738 1.7679708 -0.45956895 -0.8527702 -3.5629234 3.1884022 6.5582376 -15.255526 3.2811728 -5.366453 -4.3133154 -2.0095 -12.43182 -5.799943 6.216173 -0.021535963 12.4088955 -6.638165 -7.673212 0.96494323 -5.264612 -2.895303 6.747727 13.437368 6.918639 -3.3914847 14.800016 -1.6183503 4.8283205 -1.942952 -8.3682165 -3.1595116 -5.286952 -13.01905 1.5871408 -0.50077546 4.2734275 -1.8974022 7.1462326 9.829959 3.9419641 7.6408544 6.084878 5.8916197 -8.630687 0.79893196 -0.78596795 -2.3729358 -7.277068 -1.3684816 -10.995603 4.1536913 15.461277 3.2262878 1.6561742 2.232601 -1.7134768 6.615196 -3.2755225 1.7032464 1.5974671 -8.360929 5.7573676 -2.7787666 2.6518326 -5.530549 10.126707 3.7674565 3.9832194 -7.3475184 -1.4884573 0.3458145 8.646236 1.8198828 -0.5641511 4.8136315 4.383971 15.94418 -8.508629 1.3717295 4.4861164 7.4002895 -1.9383721 -3.0133836 -0.97990584 4.0667496 -1.3673986 6.6693845 6.480324 7.9565125 5.7856474 -7.085923 -2.1076803 -9.500492 3.6411896 2.3120081 -0.0010008514 5.1820984 11.720778 -7.2654166 1.9101576 -11.49485 -2.7952743 3.347682 0.57361394 -6.209098 4.6540966 7.68667 9.798959 14.7752905 3.1215546 -7.5442653 0.35258985 7.206295 -20.227936 13.205137 15.590807 -1.6936417 12.074389 13.0563545 -6.6381283 -6.8230977 7.919287 12.666683 -3.323428 5.119109 2.9915283 17.771206 5.0572457 -6.18149 0.25291172 0.9541405 6.274504 14.6959715 -18.642355 -5.240059 16.971226 -13.11007 2.083517 4.6301737 1.0935293 -11.327748 2.441068 -5.3097744 5.54063 8.221584 14.214854 19.13344 -4.074787 -13.628838 2.7983484 -8.505092 -7.3367014 9.783519 -1.1592569 10.3284855 10.21325 -7.3897715 7.846445 6.006921 10.531186 0.8624258 0.50283796 -2.878078 -1.4069278 18.456087 6.486026 -10.338241 -11.407405 0.106685415 1.5055192 -5.948723 0.21432194 9.575012 4.9576035 -0.44691247 -0.7915189 6.0655727 7.2982965 4.531225 16.060627 -0.08327258 -2.0442102 -0.299294 4.4825764 4.745341 6.0646 3.6763034 1.970239 -7.5252438 -1.2819929 6.217343 5.1714635 5.078061 -5.04507 -0.13050315 -1.5230087 1.6206558 2.8409271 -4.786493 0.06026111 4.4798675 -9.823766 -0.09476532 -0.14248456 -4.124489 -2.454555 12.042409 -3.6358223 -5.1154275 7.071958 -6.280541 7.1937933 -20.285772 1.1389799 -8.915717 0.38182855 -5.5329213 6.004866 3.6345136 4.6737285 -5.4663367 -5.8020787 1.8551824 1.1809351 15.295738 -1.5869979 -7.9508486 -2.8836777 -0.6893586 -1.2554855 3.650611 -3.6134186 5.3883286 2.8194423 -0.42334032 -2.1634426 -3.0869598 10.724241 8.709342 0.30845818 -0.36123726 0.99252564 3.8215332 -3.5782962 7.765636 -11.13379 -7.49109 -3.9070985 3.3108754 -6.8103757 -1.0736439 -5.0092783 8.961868 -0.79713297 4.5132995 -4.409581 8.808758 -5.0944686 -5.639792 -0.9325476 2.7576969 -1.0308222 4.849335 16.795143 -3.750403 -7.786166 7.5369573 -3.0581431 -3.626641 -0.4989487 -5.6813087 -1.8274499 10.84014 2.7517865 2.6676614 -4.9361334 7.8228974 4.777502 8.499225 0.23390108 8.1910305 -3.0974982 6.1572084 -7.5618825 1.6460793 1.5690746 3.279257 6.3715305	2-linoleoyl-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as linoleoyl. It has a role as a human metabolite. It derives from a linoleic acid. It is a tautomer of a 2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
70678876	-2.7676697 8.924293 4.7276797 -0.068398654 0.64536613 -23.819376 2.5308504 -1.4898472 14.825555 4.5777783 -1.8035538 -6.357728 -12.653318 10.897878 6.424601 -2.262957 6.952039 -9.802678 -29.570133 13.230947 -6.8743896 -17.561594 -12.414343 -5.1459346 -11.34792 3.3906262 1.5410643 6.7784023 2.5505137 -6.3316274 2.7327182 -1.3801708 3.5005887 10.194462 21.385702 -0.98156327 -6.1297255 11.336695 1.9226024 -0.31551495 -14.118532 3.6278963 -2.7851322 1.1824306 -3.0199034 0.20628223 -1.2615417 7.8014956 -0.60566956 24.869051 7.634305 -3.5730538 11.66081 -0.2826792 17.72977 1.2511685 -5.3795485 11.200256 -4.457633 -1.6515057 4.500345 -8.810677 0.42094108 6.6667852 -6.5020485 -1.0264597 4.1441593 6.051043 -1.9318472 -10.130039 0.65907276 5.353306 -10.621627 5.7291193 1.164296 -8.0704975 -18.998224 13.876262 -1.4168137 2.752648 -9.8471775 -8.098571 -5.662954 3.1431713 5.575374 -1.7790232 11.053701 2.2501836 8.143002 -4.4674654 -1.2498724 -1.3259257 -1.0202206 2.2167056 -1.3435915 -6.0092235 9.313113 4.523798 0.9519835 -4.649324 10.907537 -1.5690906 -15.67568 -0.0098302215 12.539877 5.804917 -0.35735857 2.8706615 1.8010125 3.9824848 -8.510967 7.8497763 6.3592076 -3.129956 17.194715 -11.685909 -4.9726963 5.4839735 12.363858 8.860176 11.313978 3.8626952 -13.792889 -4.4667654 6.2021112 -22.932037 18.019625 8.633931 -15.7078905 8.840278 -0.93461084 4.1060457 -13.205127 17.996773 25.475782 5.818359 6.91315 -4.150454 16.19768 16.069403 -10.216079 0.36928412 4.982234 3.772102 25.00434 -6.244418 -9.959959 17.836977 -15.197035 2.8414674 11.312937 4.7747188 -10.966612 4.1883807 -0.89238656 7.159529 21.604185 10.640278 21.880087 -5.7492757 -20.186941 2.3481574 -8.8916025 -0.26268706 6.38454 -2.4715097 33.420555 8.366242 -11.492623 -0.85150766 9.60824 13.641921 8.654391 -2.728066 -3.7479193 1.8112838 12.680931 13.07849 -2.90997 -0.7965544 -13.672088 2.506515 -11.8530035 -0.54112333 0.78330904 -5.556213 4.542306 -9.978341 3.5980015 -1.7908058 7.237757 6.474951 2.5941606 8.333598 1.3906657 8.71076 1.6800826 1.0755744 2.2909007 2.3216932 2.475566 -0.87251014 6.6466875 15.423355 6.629505 -0.7406133 -3.973679 0.9307989 -0.1269147 9.631725 2.8661907 -2.5883927 -9.815218 -4.7480407 -6.842365 9.293839 -1.4172676 1.2834573 5.0245347 -8.380707 -3.099578 -3.2961931 0.75155926 11.088756 -4.1770487 -12.419394 -11.35686 2.3685038 6.6862087 3.966029 1.1140151 2.9515674 4.4055433 3.213666 -4.0082607 0.6980285 13.389868 -0.74271286 -15.791161 -7.26673 -5.493869 -2.8399625 -2.110653 -1.256628 10.519646 3.6748147 1.850307 -8.261328 -2.4552393 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128889 10.597987 -0.22893667 -17.344364 -8.135872 5.610282 -10.033368 -6.274429 3.0227146 -0.4648986 2.0203261 -4.477713 8.7695 5.0593524 10.8130455 -1.0066649 1.2385703 0.2820788 0.30472773 0.3435049 17.867346 16.917974 -1.1651943 -7.872504 7.916541 7.2979765 1.2602178 -4.6192718 2.0765834 0.21800804 11.184884 -10.191344 -7.73131 -6.0565705 14.520803 4.8039722 3.2837996 -6.4846163 20.266365 -1.6932932 4.5091043 -16.371935 -2.149266 -5.1327553 8.917709 4.0579686	Alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp is a linear trisaccharide comprised of mannose, rhamnose and galactose residues linked alpha(1->4) and alpha(1->3), respectively, with alpha configuration at the anomeric centre of the galactose residue.
23657844	-0.38552126 3.58619 1.6810489 -2.025131 -2.248551 -7.6609287 0.062009953 -0.41573277 3.70639 1.963377 0.5028957 -1.7899538 -3.1900578 1.6575854 0.6531335 -0.5890522 3.2075148 -1.8738896 -8.370493 3.4828072 -1.6637557 -6.6262712 -3.9396806 -1.3426459 -3.1166668 1.5665221 0.69896036 2.6943622 -0.6195637 -1.9038596 0.16365127 -1.040972 1.6559407 3.7149627 5.579216 1.0735474 -1.9491946 3.850027 -0.11395377 0.9529642 -4.1430106 2.248369 1.1126541 -0.9618296 -1.3580188 0.2818467 -0.8748526 2.426088 -1.5622251 5.3386674 1.4642203 -1.3669126 2.2510388 0.21195255 3.3220928 3.2714956 -3.003265 4.258512 -1.117114 -1.1238695 2.6736362 -3.029231 0.6167459 4.56256 -2.6971102 -0.4899828 1.5516555 2.45154 -0.12078044 -2.195364 -0.42048666 2.1405995 -3.8883014 0.73876876 1.2109578 -2.4979486 -3.7826886 4.626343 0.11021777 2.1086745 -1.9687874 -2.9398577 -1.3803366 2.0718637 1.3159633 -2.090141 2.4331622 1.3659129 3.5488348 -0.9400347 0.9362628 -0.6123452 -1.535099 1.3693472 -0.714195 0.49555516 2.198459 2.0642085 -0.98149824 -1.080987 3.108666 -1.5065968 -5.0087385 0.013645142 3.7396617 1.7558912 -0.83046055 0.0046984255 -0.30877808 2.0339072 -2.4429374 1.80213 2.4856963 -1.536005 6.375711 -3.652826 -1.1226385 1.3525867 2.532985 3.8791652 2.0181553 1.2689066 -4.810989 -1.379071 1.9301715 -6.0108047 4.381923 3.6001484 -3.9686024 3.3474517 -0.73822516 1.8017977 -4.466266 4.389638 9.063614 1.8296069 2.7538378 -0.0059871376 7.9734235 3.9926093 -2.3070803 -0.06745219 1.052613 1.1073456 6.2625566 -5.1495056 -4.5411963 4.8603907 -3.5390766 0.60764414 2.2486784 1.1109949 -3.887018 1.1214244 0.3978414 2.9388037 6.9147725 3.1138275 5.7548013 -2.2505589 -5.7091956 -0.029161856 -2.4717956 -1.622214 0.11683497 -1.0152743 11.738703 2.4168952 -4.8432426 -0.7489322 2.8310635 4.0981007 2.8518505 -1.2548655 -2.1574514 0.35577983 5.1966977 4.232681 -2.1150823 -0.12366953 -4.0107627 -0.91353875 -6.4072056 0.74239296 1.3756777 -0.12444271 0.25557363 -1.3892508 0.89070874 -0.64558476 4.128689 2.7359834 1.2889222 1.4209766 0.97778815 2.0477598 4.2555676 0.44779512 0.8111789 0.37451506 -0.1787188 0.27466068 2.081968 5.911389 1.6296588 -0.42590427 1.6169922 0.9720332 1.9411665 3.797336 1.0198089 -0.46856433 -2.8802304 -3.2578611 0.6338789 1.3596543 -1.3775058 0.539273 2.9045155 -0.54017645 -0.8192054 -1.951596 -1.2916529 3.9155757 -1.8946797 -3.5852792 -2.897525 2.3817477 1.2231069 1.3248805 0.76062864 0.7538913 0.4170194 1.8209257 -1.5299524 -0.625658 2.5951545 0.6113892 -5.0942864 -2.8422935 -1.2469612 -0.70410126 -3.2178135 0.876377 2.2731004 -1.1783601 -0.7162411 -1.0102234 -1.4463525 -1.7530694 2.3787286 0.5638347 -3.2850711 3.0217338 2.470962 2.255024 0.570089 -3.7512147 -1.0655016 2.2292328 -3.6040318 -2.1118987 1.0091661 0.9930046 0.49886605 -1.8414612 2.923117 0.17608607 2.1126924 -1.92279 0.8030609 0.3123812 -0.5284867 2.195236 5.104918 5.3961816 -0.51382923 -0.59907323 0.16150561 1.9893407 -1.3982909 -1.4692322 0.4554364 0.21971603 2.6263614 -3.783457 -3.563182 -0.5233242 4.8859453 2.982892 3.0796344 -4.412186 8.1218605 -0.6882123 -1.2283171 -6.9890556 0.2642265 -2.2076283 5.3903923 2.2413313	Beta-D-fructuronic acid is the beta anomer of D-fructofuranuronic acid. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructuronate.
44260139	6.253246 9.632228 4.442704 -13.100204 7.712366 -10.292152 -4.6811037 10.864722 -10.288307 7.604775 14.307814 -15.903359 3.2369876 -0.6037878 -1.5207456 -9.522314 -3.7144496 9.136614 -21.214294 0.6878072 -11.205489 -11.036653 -2.0619404 -22.037281 -8.599093 15.675188 0.7890237 17.581642 -11.235913 -13.98146 1.0854157 -10.280234 -2.9096525 11.336004 15.468207 13.07932 -8.224665 28.067266 -4.615301 12.783277 -5.1299906 -16.56286 -3.4896276 -5.3294897 -20.584194 2.4577444 -0.61971915 3.9239151 -1.2088786 8.824235 15.84036 4.672871 13.825775 8.264906 12.196822 -14.786296 3.3494422 -1.7059338 -1.497684 -8.864347 -1.3506678 -20.491999 6.0923753 23.220453 9.889383 2.8954563 0.66217476 -4.253334 7.0871425 -6.317332 -0.5927333 -1.5454841 -10.707988 11.145204 -2.963489 3.8655324 -6.7455134 10.463389 3.3904257 5.0257616 -12.59241 -3.0561583 0.72761685 12.978272 2.7209206 -1.9703691 9.341069 6.833815 24.165186 -9.36962 1.7778579 10.819643 12.592484 -3.7479877 -1.4386735 1.3990417 5.789471 0.28225738 10.522826 14.560372 10.823027 10.1997 -8.374651 -1.4946628 -17.73778 7.383261 2.0384855 -0.19853924 8.963996 20.128437 -13.074773 6.860351 -18.621908 -3.5593739 6.645676 2.9092348 -4.7334633 7.668361 11.552363 17.582905 24.039364 5.8857517 -14.441512 0.7999573 8.554145 -33.82323 18.127592 24.78341 1.0175649 15.612473 21.593067 -12.818455 -9.325 9.023369 13.791945 -3.727704 9.252808 3.994458 27.852648 0.08346306 -11.83463 2.6436334 2.2515101 9.881889 23.42695 -28.648115 -6.173256 22.932957 -17.697905 1.8705121 6.908849 -0.20327266 -18.06678 5.39273 -9.958749 7.9823656 9.381967 20.994041 29.513208 -2.5974379 -18.40303 7.619211 -13.337861 -14.620491 17.116783 0.16284831 10.630214 18.442276 -9.646481 14.588215 10.856674 20.841759 -0.8246367 2.345385 -4.6746492 -1.785313 31.009861 11.014087 -21.154032 -25.21408 2.3244438 4.339202 -9.798334 -1.3834128 14.852701 8.59036 -5.613793 1.8400011 8.941471 16.187935 7.853202 26.351728 -5.246729 -3.7747772 -0.36365387 2.704345 1.5943654 12.69508 7.932755 2.929959 -13.124764 -2.5099425 6.929235 5.7633877 6.3337607 -11.153022 0.85893327 -0.36336994 3.0828464 2.7645655 -7.9063444 -2.2611809 7.60137 -15.692459 -2.0059993 0.6013444 -11.218424 -0.2178911 18.537674 -6.8677287 -6.7053404 11.695243 -9.758544 7.040535 -32.46752 0.7007988 -11.193722 -0.7309397 -9.761478 13.192432 2.5915942 5.393265 -10.384598 -9.68181 4.5055866 -0.037650734 21.137589 -0.63542074 -10.2050085 0.4088102 -1.1966504 -4.275488 7.21309 -7.1115007 9.024277 6.538781 2.687638 -4.0800257 -6.0834923 14.912432 9.960788 2.0975926 1.2196573 4.6877904 2.4678438 -5.4395 11.483016 -13.711073 -12.7829275 -9.329131 6.2500978 -10.719658 -2.6967595 -9.732551 14.598951 0.20724492 2.9609783 -11.30636 15.554863 -6.967095 -9.903561 -5.4704833 4.726712 2.6494207 5.420665 21.281965 -6.6060143 -9.247055 13.052598 -8.016242 -6.902825 -2.448154 -7.667949 -2.4545927 17.530884 6.999908 4.587223 -2.5338461 11.810511 9.023344 17.557926 5.891733 12.122446 -4.0936875 9.102258 -14.157945 4.1137376 4.909407 8.442494 10.559033	N-oleoylsphinganine-1-phosphocholine is an N-octadecenoylsphinganine-1-phosphocholine obtained by formal condensation of the carboxy group of oleic acid with the amino group of sphinganine-1-phosphocholine. It has a role as a mouse metabolite and a rat metabolite. It derives from an oleic acid.
137553763	-0.45922416 0.6022885 1.1127887 -3.1970668 0.27210552 -4.3470287 0.5086427 2.736185 -3.8989344 3.6265447 3.7992074 -3.6720784 1.0038513 -4.1308837 -0.70639986 -2.7980802 -2.0174162 -0.40212023 -3.385703 1.6605291 -5.617002 -4.9587927 -4.1681256 -6.1066093 -0.7167521 4.1982255 2.3316116 2.2449179 -0.7216083 -5.4758906 -0.7178782 -3.5390542 -1.1240817 5.092878 3.0553436 2.545371 -1.8128299 5.457678 1.453702 4.8691187 -2.3364172 -4.1950426 -1.2503986 -0.40539452 -2.566343 2.2404325 0.50003266 0.107976235 -2.7207513 3.9944894 4.8842816 -0.59714794 3.0815482 3.3139153 3.5174432 -0.8061752 2.9744668 0.19368684 -1.7740978 -0.7483213 -0.50443566 -1.080514 3.2661889 3.3352466 -1.9079624 2.650096 1.6888657 -1.1693711 0.9280847 -0.16159096 1.0216805 2.2376146 -4.9097786 0.49533907 -3.8655405 -0.82095265 -2.0023322 -0.96486914 1.8824481 2.9880426 -3.585612 -2.2210338 -1.8652859 2.9258137 2.3941796 -2.712088 1.8657789 4.035594 1.6783448 3.028484 -0.18011038 3.159237 -1.3015957 2.1467423 -3.0438685 1.5188797 0.5880589 -1.3650962 0.6302271 0.9252258 2.1379845 0.1152689 -3.2490046 -1.9277235 -1.3723139 -0.5658773 -0.6131332 -1.2498966 -0.47707903 4.260428 -3.488778 -1.5826601 -4.480489 0.12279743 1.6757461 -1.3713548 1.4435003 2.300915 1.0183312 3.696285 4.0380306 -0.17099716 -2.6630366 -1.8089501 1.3086803 -5.0715938 5.906826 4.466029 0.34158018 2.3788583 6.319957 -1.6826025 -4.9866815 4.7546268 2.291843 -0.048439473 0.6317152 -1.4981836 7.737515 -0.93949085 -2.7853065 -0.91165024 1.7694644 3.6464486 3.8040879 -5.05035 0.44617397 3.6527128 -2.7596827 0.9314998 -0.2703131 0.41741884 -3.9629912 0.686391 0.8178775 -2.1131954 4.8668194 1.1778337 3.6420326 -0.34350306 -5.168002 1.1123303 -3.2484634 -3.3941574 2.22379 -3.506459 4.5221 4.4098725 -4.4375896 2.2256138 0.53186166 2.6506188 1.0900499 0.37884662 0.90826964 -3.1703959 6.0166035 4.1372747 -5.327975 -6.2527204 4.0352387 0.5568711 -2.9169374 1.9637451 2.1287656 -0.38880566 -3.4000378 2.4819603 1.3395263 3.0060344 4.5052567 5.569553 -0.6487542 -0.5019133 -2.7776568 0.651103 1.615183 2.1093745 1.5586087 0.22548121 -3.6173208 -1.6074575 1.7345705 3.1392467 -1.0498333 -2.7164736 2.7176178 2.4826603 0.2534538 2.9378846 -1.2566487 1.6914679 1.8035326 -1.6363815 3.3787892 0.43754387 -4.9748836 -0.109529346 2.1904948 0.2703033 0.15260716 1.9088435 -2.5946457 2.1063619 -6.3468633 -0.97719884 0.31923622 0.80488783 -2.7187934 2.9178371 -1.2742586 2.8339224 -4.600005 -1.5163904 3.125206 1.5421432 1.8788433 -1.3399773 -0.0010386705 1.3420957 2.341114 2.4267468 -0.201754 -1.9868811 0.29065928 -2.5711398 0.21045701 0.96123177 -4.072038 2.6526747 3.9331958 0.85444355 0.79524624 4.0517383 -2.0545564 -0.8110846 3.1344728 -5.097918 1.5620536 -0.6650239 2.3925073 -2.1294706 1.0795214 -1.7033097 1.4655107 2.5344284 3.2249417 0.48680723 5.9877 -0.30445626 -1.9192013 0.2124026 3.4258964 2.477067 4.7517266 -1.153822 -0.57280296 -0.29420906 -0.5277685 -1.8662353 -3.9474828 -1.5678867 -2.5461075 -1.0662975 4.691804 0.11792098 1.2423197 0.53209317 2.6584468 0.4046667 6.728076 0.21031697 2.6464167 -2.631939 -0.589493 -4.968864 0.67240345 1.7253737 5.4136357 1.5721655	N(delta)-hydroxy-N(omega)-methyl-L-citrulline zwitterion is an L-citrulline derivative in which the delta-nitrogen atoms carries a hydroxy group and one of the omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-citrulline zwitterion.
86290199	4.0101423 5.1618643 3.1594596 -11.951389 2.758202 -7.7184005 -4.025573 9.572282 -8.933543 4.8189063 8.249745 -13.881218 1.7987914 -6.279837 -4.249882 -7.8830433 -3.077132 8.3447895 -12.106249 -1.6622385 -9.5478945 -5.5013847 0.6907559 -20.629883 -2.7785738 12.232261 1.1102017 12.676321 -9.31079 -9.008888 0.5212225 -8.9274845 -1.3263208 9.427236 9.7176285 8.447215 -8.10742 21.679815 -3.135381 13.492524 -4.935681 -14.692507 -0.24223137 -3.964486 -16.56784 -0.38929126 -4.7610707 5.1610203 -1.5220872 10.04064 11.3050165 5.6136365 8.685478 9.463602 7.795405 -11.112833 3.8408341 -3.8891416 0.3554124 -3.779388 -3.3700423 -16.902533 1.6223493 18.964983 9.721729 1.608808 -1.1825244 -2.5931556 6.2515607 -3.1237836 -0.30739748 -2.1578248 -7.9177704 9.231598 -4.6849837 0.139851 -1.23551 8.257217 1.4878286 2.1667023 -10.840055 -4.0395226 0.037820943 10.069515 3.9104252 -0.55535245 5.429736 6.100442 17.152386 -8.554254 4.192877 11.311889 8.017154 -1.5595186 0.73380136 -1.6083909 2.88314 -1.0360254 8.475621 11.220559 8.557533 7.3728437 -7.900442 -1.7473283 -15.267118 8.638571 2.9306653 1.2465937 4.9887953 15.092779 -7.2884603 8.989671 -12.68158 -2.0018225 1.7830588 -0.9083564 -0.8966007 5.2881203 9.73587 14.028155 18.378395 5.348257 -10.733326 -1.8041526 4.701366 -21.648787 11.095643 16.833199 3.0036616 8.688299 18.62199 -11.261065 -6.649133 6.8141017 10.1364975 -3.6922886 7.3636856 5.0577745 21.43409 -1.5552571 -10.878923 1.7984809 0.29667565 8.344328 16.617332 -22.979355 -7.3565807 16.003754 -11.367416 3.1016405 4.5204372 0.2352688 -10.775189 3.866293 -8.208136 5.1129766 10.114072 15.808638 22.20946 -0.43595344 -16.388205 3.6093392 -8.799577 -12.508489 11.04549 0.22556716 8.961208 14.499461 -8.171031 11.839084 6.5426164 13.538494 -3.3434937 2.593778 -3.8101277 -2.1139984 20.713873 8.279989 -19.252691 -21.991966 4.0343466 2.131102 -7.3635197 3.2299795 11.163378 7.1084075 -4.5612655 2.2498953 8.667087 15.036853 4.3426332 21.144617 -5.0215263 -0.7218274 -2.9336627 1.535205 1.9414271 11.510081 7.7570076 2.0264719 -12.324106 -1.6385462 5.722379 6.9042983 2.549733 -12.3850155 2.3031561 1.4300804 0.65003556 2.7480476 -7.8672185 -1.8200635 7.894108 -14.587114 0.99023515 -2.1349988 -12.410966 -3.965878 13.750313 -4.9273458 -5.438007 9.180268 -9.23988 7.871736 -29.03881 3.6225119 -7.1728005 0.94336027 -11.676523 11.150818 0.24186665 3.2171917 -10.145652 -8.671936 2.7828035 1.7781187 19.16922 0.12670629 -6.0379915 3.0110846 -0.8221767 -4.509444 4.7691507 -3.897532 5.290217 4.029849 4.817921 -3.3389542 -7.1242743 10.628756 10.175194 -1.9491115 -3.066305 3.066147 2.0308602 -3.77085 10.32008 -11.166313 -10.247034 -7.2229347 3.3633912 -9.357272 0.06557034 -6.654234 9.516807 0.77348334 -0.06638038 -10.529601 12.370423 -5.2372847 -8.754556 -6.4051995 4.719227 5.66723 1.5675565 16.214369 -5.771187 -6.9147015 10.024016 -7.205885 -9.094467 -1.951657 -4.8823357 -4.8145924 13.325593 6.8398275 2.9681656 -3.0961027 9.324142 7.369884 14.862557 5.2712836 9.366874 -0.782483 4.9553723 -13.4497 9.163936 -0.7844572 7.242478 8.9947	11-PAHSA(1-) is a long-chain fatty acid anion that is the conjugate base of 11-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a human metabolite and a hypoglycemic agent. It is a conjugate base of an 11-PAHSA.
101796	1.4857879 7.0686646 -2.7983856 -2.7451625 2.2206287 1.3051418 -3.747563 4.83878 -0.45838094 1.7902833 2.0280874 -5.3353477 1.1585809 13.898968 2.193143 -4.6001964 1.7833629 1.459322 -8.718387 3.3652956 -2.8304434 -3.8859096 -4.307805 -3.5445328 -2.9269176 2.571215 -1.5389861 5.38279 -2.2958038 -5.1198764 0.6861036 0.06299962 3.6001544 4.2034287 4.473943 3.2748363 1.1860251 4.167079 -2.3244164 -2.256887 -0.9363055 -0.84081537 0.5958741 -3.0952437 -4.4401956 1.935828 6.0032196 -2.6878192 1.3562287 -1.4129412 2.8579369 -2.623785 3.2705772 3.039922 0.32888544 -2.1716828 0.29485968 -4.82373 -3.7684655 -2.7600267 -1.2564458 -1.9013491 2.438069 3.5479164 -1.7850566 2.0917873 -3.6656208 2.0032563 -2.0963888 -0.21562183 1.1861514 1.9180025 -4.7276216 -4.55397 -2.287898 -0.5313095 -5.089065 4.890041 5.975525 5.3701925 0.7121932 -3.3377311 2.6985135 1.8928993 -3.1494906 3.1095202 3.74631 0.8169392 6.4856863 -2.5122936 -6.065929 -1.3717883 2.0777233 -0.5799976 -1.5122833 2.8558824 1.9018533 1.6532316 -1.2755121 1.408783 0.2727371 -4.6609116 -5.2017245 -1.1477978 1.3816286 -0.33229047 3.7347898 -1.6092424 2.1228848 2.664689 -2.2564347 -0.923162 -5.608205 -4.5506716 4.4231815 -1.042582 4.5402474 -0.9040849 -0.027934715 7.538315 6.304297 -2.1499376 -6.617056 0.26306722 4.2054577 -7.728166 9.012755 0.39476037 2.545441 6.22469 5.320577 -0.78604174 -7.187608 2.2581487 9.7490635 1.891191 2.3021746 -1.4487711 7.337537 7.9910526 -3.874272 1.319175 0.8655761 2.9508677 6.00177 -5.4620523 -2.3480773 5.4964437 -8.774539 2.246905 5.371006 -1.1166842 -12.120399 -0.19474615 -2.914865 -1.5424147 5.9718375 3.3511636 4.512539 -7.2464266 -0.039971128 2.1868227 -8.252217 -3.6564164 3.873529 -4.3401127 6.3853364 4.0349092 0.82902914 0.7976533 1.2905343 -0.025703497 5.4037795 -1.387679 0.80316377 -2.069425 4.4491677 1.5884657 -1.0372597 -0.39203757 2.8657804 -0.8658307 -1.7924099 -5.130675 5.1376443 -3.4854534 -4.0056233 4.167629 -0.32486236 -2.5222805 10.739176 4.6712003 -1.2568825 -0.85713106 -3.2636833 -2.5529006 -2.278575 -2.179865 -1.0498936 -1.7533585 1.4836278 -7.132926 3.744367 3.963106 0.33006093 3.11224 0.42879966 -3.139947 6.1829524 2.9921317 1.556729 6.397648 3.6070163 3.3532271 2.3880386 1.6341732 -0.26083764 5.362401 0.791821 -2.4804425 0.6254473 -6.929389 -4.967946 -1.4887213 -6.451512 -3.4412057 3.2518692 -4.652826 2.5407443 -6.106707 -0.07239719 4.191348 0.696759 -3.1935413 -0.039117713 -0.34076294 0.90820694 0.11515106 2.6138763 1.1027858 2.367255 -7.1860666 -4.5234427 -1.4554554 2.2817025 -0.25177747 5.200254 1.0586164 -0.31648076 1.365855 2.4946826 4.331766 4.133564 0.95725393 -1.0893856 -0.32802022 3.3023016 -4.4287677 -1.4671358 -6.884729 -0.63758504 -3.812627 -5.997491 2.963132 -0.771945 1.0426998 0.30157346 1.06067 0.043815225 2.0985987 -0.27598017 2.938933 3.7311132 3.5158873 5.3546944 -2.706444 2.8168986 1.4769449 -0.5946499 -1.3542497 -1.9944462 -3.9633303 -4.159013 2.1420176 4.777468 -3.9281945 2.1495059 -0.024273485 1.6987422 -0.5945799 1.3459973 0.8915895 5.0604935 -2.9905207 1.536874 -5.780621 -1.2970457 3.717663 1.3223859 1.7232658	Oxythiamine chloride hydrochloride is a hydrochloride obtained by combining oxythiamine chloride with one molar equivalent of hydrochloric acid. It has a role as an antimetabolite and a vitamin B1 antagonist. It contains an oxythiamine chloride.
43672	-1.8739722 5.968188 -6.139887 -4.834092 -4.277917 -10.389299 -6.0450487 2.4061782 -3.4259698 4.0159144 6.9838624 -9.313853 -1.9945359 4.0761023 -1.8968701 -4.3897543 7.436035 1.1491871 -9.008736 6.463216 -6.103458 -5.06339 -5.02681 -6.300813 -1.3479216 -2.0551164 2.080106 7.459965 -4.7667685 -9.985726 -0.5738405 -3.4185467 1.7806591 10.3356495 4.50482 6.0954485 0.3314595 0.7106582 -3.1241417 4.6570277 -5.353765 4.5137453 6.0185385 -1.2646164 -8.345811 -0.9039415 6.2947183 -2.283303 -2.5591125 0.6356527 10.010908 1.6209831 3.941834 4.269644 -2.3273797 2.3278217 -0.818454 -1.4757993 -4.5067825 -3.3173008 4.901859 -2.746588 1.2165042 6.757568 -7.7766957 4.248752 3.9871182 4.3316126 -2.7343056 4.0753255 -1.7631572 4.973399 -9.147334 -3.7211301 -2.5399528 -6.837118 -5.9610677 6.1927023 7.861743 11.673487 -3.739674 -8.376179 -1.6306279 9.766458 1.851981 -3.924373 2.760686 2.2808597 13.933524 -5.765404 -4.26968 -4.4153347 -2.7459524 7.954334 -6.133816 7.688323 0.6299246 0.65124863 -7.957887 0.66682774 1.0426979 -7.8644876 -9.265856 -1.7319847 5.6084876 -0.89323163 -3.6488664 -5.4276724 -5.2100053 10.143625 -4.2269745 -4.857644 -7.66058 -4.182724 8.212603 -5.44195 4.4398766 5.058398 3.3639193 8.467531 0.7845373 -4.5958486 -6.694438 -0.2662954 11.034171 -10.337438 15.567298 8.22482 2.0149229 6.8388114 8.366768 1.7597173 -14.362989 10.82455 14.126952 0.034625463 1.8032184 -0.3510999 8.074987 7.4423304 -2.8360522 -2.2666245 0.7052816 5.1995397 15.728952 -7.3631544 -8.004774 12.079841 -5.9917636 -1.7563471 7.1726418 -5.575664 -10.288569 2.0881732 -0.17603278 -4.443464 8.241164 2.1326108 7.1679454 -9.716549 -8.919295 -1.9902066 -15.523777 -2.4560096 -0.16774201 -9.073306 23.542896 8.144874 -9.372174 -6.818419 -1.3381268 2.0739017 11.761323 1.1789072 0.46412137 -6.280947 8.309048 10.465326 -9.322666 -0.60303193 6.03469 0.64081025 -7.164761 -0.31044367 4.254841 -1.4525306 -5.9280972 6.518265 -0.15359029 1.1622277 14.014589 -0.10621752 5.7259107 -4.201622 -3.2387393 -0.43047148 6.1346807 0.691647 -0.18221262 0.8959878 0.027710348 -9.834984 1.4842978 8.630266 0.21950752 3.314421 8.286834 -3.8215744 5.916438 4.915681 6.275521 2.7670739 3.6203291 5.347269 7.6206584 4.297143 -5.3190694 -1.6912472 -2.784955 -0.30825198 6.404665 -7.8080487 -8.410509 -3.92795 -12.257558 -2.930683 2.5755086 -2.0554464 -5.54397 1.5508106 2.0195735 7.012868 -1.3415694 -2.1512241 -0.61213493 2.6321895 -0.8675857 -0.86970294 -1.5046545 -3.942747 0.30907163 -7.0435224 -7.0375133 0.09419739 -2.7779236 -4.7473483 5.088519 2.0353532 -8.487315 0.42216077 11.6901865 9.191964 0.44551682 -1.3993119 -7.009957 3.8966076 7.8695974 -4.380566 2.4864573 -7.2345843 -2.583756 -6.2108026 -9.657392 2.4091606 -5.6333036 -3.879895 0.3413322 5.952754 7.355839 1.6892095 2.8666472 -3.6265259 2.1862385 10.289002 11.624575 -3.8714972 -1.6890229 1.9865776 -7.0742755 -3.5881093 -11.69019 -3.14784 -4.045528 6.6127944 5.408192 -2.7164924 0.49423063 3.7463028 5.690134 0.5180545 9.698092 -5.618686 12.862539 -4.3268743 0.06595295 -13.710153 1.3768425 1.796149 4.1715484 6.109571	Piperacillin is a penicillin in which the substituent at position 6 of the penam ring is a 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a piperacillin(1-).
86289892	0.067872226 7.904836 -1.2520605 -5.993342 0.8431 -13.80997 -4.2629933 5.997324 -1.0156046 3.1155643 3.6917818 -9.206685 -1.6139531 5.631862 2.238237 -1.8776865 2.9491546 1.4101455 -18.927195 7.9817758 -9.228164 -9.70714 -2.545254 -12.412528 -5.649623 2.2220576 0.5501272 13.227141 -4.4266806 -7.853914 0.013532758 -4.675756 0.46764302 7.9730425 11.129062 6.388994 -2.7029002 13.566055 -3.6443663 5.3863235 -6.295195 -0.26068497 0.093393266 -3.6343603 -8.66263 -3.8276107 1.9490991 2.3693502 0.36795685 12.080569 9.649069 0.10402868 7.4376125 3.9361444 6.059313 -6.099144 -0.9102699 -0.6271615 -3.6681561 -2.0738494 -1.5059259 -8.353257 2.242165 12.43118 -1.8983229 2.4461408 0.9224514 1.674034 2.8128912 -2.9396038 -0.960214 5.2733865 -8.984165 6.049672 -2.915178 -1.4714519 -10.665407 10.386468 4.4065685 10.483701 -8.749494 -4.1008296 0.73847985 6.9507275 1.3093603 -5.849167 5.187885 0.78933716 14.13074 -5.118114 -1.7700126 0.7741553 1.60424 2.181283 -0.5983821 0.23571998 1.014161 -1.3447042 -2.2876344 0.33212847 3.557157 -0.6064293 -9.769149 -5.311858 1.8397958 3.93711 -1.5349283 -4.659034 -0.09203466 8.960599 -5.721073 -1.642627 -6.9219613 -0.73768604 9.3529625 -6.659112 2.1311865 6.3449507 7.2731123 10.608208 8.987431 2.3183079 -11.478054 -2.097234 7.261553 -18.01022 13.844725 12.017764 -4.974118 5.28113 12.173274 -3.3039112 -13.259879 9.531852 13.874269 0.803677 0.9015597 -2.7291765 13.482931 8.523211 -8.423791 -0.64131415 -1.4179698 7.1693587 18.346678 -14.172198 -5.3661833 11.477789 -11.967825 3.997865 8.507668 -0.24922234 -16.022282 4.065905 -2.7092636 3.2384462 12.534608 8.75842 14.562439 -7.52078 -13.052886 1.8702297 -7.309179 -7.4303513 5.417899 -4.3813195 17.789972 10.536298 -8.547082 1.6293659 2.3555784 8.541356 4.2936 0.29520273 -0.23315409 -3.2466946 13.337075 8.40138 -10.79793 -10.63635 5.601979 -0.92263 -9.239099 0.9059085 8.493821 1.2923975 -7.3006115 0.68027985 3.856915 6.313519 10.502715 9.0952 -1.237263 -1.7067337 -3.226388 2.257654 5.3359513 3.9604921 2.6994581 1.1063799 -4.0726795 -5.6947165 5.9651394 8.262031 3.3739023 -2.6653266 2.3998103 -0.96779394 5.0768976 6.0927987 -0.45288473 2.0978737 -0.94714797 -6.5625043 2.339984 2.5724068 -6.023401 -0.5969127 4.873064 -5.7578797 -1.6979527 -0.4633075 -6.1584415 3.946766 -17.572044 -1.288622 -5.1901255 1.9473953 -1.1202 4.449561 2.7941813 6.6702943 -1.487623 -3.3220038 -0.30860254 0.3272084 10.261014 0.47796163 -6.0861897 -2.3898096 -1.1801116 -4.043301 -0.8767843 -1.2311698 5.511586 -0.7920294 1.5995127 -2.407813 -6.877796 2.6119738 8.468725 4.222829 -1.675598 2.0356104 -2.529803 1.485832 7.037138 -12.398649 -2.26999 -1.7372618 -2.2829258 -5.4228554 -3.8847845 -1.9066118 -0.4852565 -0.5091982 2.1273968 -3.019739 7.715792 -1.1450303 -0.4623603 -3.847301 1.8669635 6.768716 12.631002 5.1744175 0.04166597 -3.3839316 2.63361 -3.4339032 -7.931609 -6.9218373 -2.996627 4.039192 7.6448298 -4.728805 0.44397682 -2.9492617 9.246166 0.4812056 7.1476154 -0.7603815 14.049151 -5.384131 1.489507 -13.90391 2.1150126 -1.6400783 4.8875065 7.7432365	Ibha#24 is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#24 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a (3R,13R)-3,13-dihydroxymyristic acid and a bhas#24.
70789013	6.597791 4.9634395 -2.9479184 -4.538582 -6.077136 -17.235966 -5.969685 2.646517 3.6633294 11.579138 13.413542 -13.475809 -4.5195704 15.213526 6.028798 -5.652214 4.3985944 -5.348562 -20.0403 12.933193 -18.044529 -13.528051 -10.6476145 -6.684685 -13.882208 0.44129065 2.1556563 21.127865 -8.028207 -5.435079 -1.4622624 -0.7285196 -5.882859 13.663851 15.890567 2.936147 -5.676279 8.851322 -9.599027 -2.9995985 -5.8095236 2.234687 10.851163 3.0629687 -7.712043 -4.0143757 9.390727 -4.8412366 -5.6785994 13.590816 9.639921 -4.0488114 11.664977 3.7730486 3.1046317 7.855799 -3.9321287 7.6311893 -7.096846 -3.6342983 8.040685 -10.202012 -3.063992 14.539642 -10.581581 -0.8385249 7.35649 7.5643697 6.1598773 -6.6991377 -4.675487 2.028689 -8.206863 -1.3595064 0.01981084 -9.046714 -13.95461 16.544003 9.923071 13.088577 -4.020959 -4.6324377 -2.6520748 9.593648 2.2200682 -10.286381 1.4075707 -0.033252664 18.784712 -4.0482206 3.6915755 -1.4574697 -8.497424 3.647686 -4.0721264 7.7479644 10.323527 -1.7735014 -5.3041596 0.052790314 -3.2606328 -5.442748 -13.9556875 2.4570203 6.4832563 4.6888766 -11.889034 -13.889851 -4.4368477 10.5730505 -21.878723 0.87777543 5.077732 -1.4446882 10.091196 -3.4948773 1.2781042 3.3386858 6.1821475 16.900436 11.876535 3.0463095 -11.294902 -9.235393 10.713723 -17.50191 18.442806 5.851548 -5.7636867 8.980543 9.984371 -2.9684906 -11.015535 7.323686 8.177289 1.1230005 14.468208 1.0647599 11.9469185 9.2203245 -12.919182 1.2038597 -1.3330288 2.8493748 12.48352 -6.291558 -8.877455 11.1525755 -4.96318 -0.71826017 0.2024484 -5.7784195 -4.340144 -3.749089 7.274895 -0.13595933 8.258453 5.14576 9.250141 -1.7055066 -11.6179495 2.3244684 -11.457448 -0.09478487 -10.532518 -5.7088084 14.428568 2.7048807 -13.295559 -3.2896323 6.553988 10.169214 3.741241 2.8718696 -5.1166997 -2.7831955 9.949311 19.40795 -4.2010703 -4.58916 -1.6084688 16.72371 -8.705691 2.1647651 7.0132236 4.5079265 0.26933095 1.046692 8.107545 7.7408094 9.88828 14.467045 7.049952 -3.5118318 1.744403 -2.596126 10.3152895 3.0587077 1.0500942 3.6156483 -0.11569477 -5.98575 14.584778 15.066192 8.776456 8.498038 3.5200508 1.5395598 5.5690846 13.179136 -3.4585392 -5.123746 -12.56227 -4.719594 0.016212016 4.391558 1.8615788 -6.6625457 -4.0643406 -1.6388639 -1.5196129 -8.646028 -9.21087 4.2584877 -2.6398344 -12.310332 -5.1326766 6.8165417 1.2905955 9.867423 2.552238 8.410587 4.123874 1.1229321 5.867023 2.3701203 11.141272 0.103332914 -5.7365355 -9.883019 -4.9277797 -2.93208 -1.2111715 2.1933048 -4.1802597 2.0163646 4.5026913 -0.6446587 -5.8616095 -7.63849 3.2186146 4.237121 0.17432249 3.1978505 -4.526387 8.098883 4.9331317 -8.907829 1.5804062 4.2172146 -4.2208657 -0.28485778 -1.6648802 3.2316344 -2.8282213 -6.321603 0.48804677 2.5203044 6.4433446 2.9901307 -0.63621026 -6.636946 -3.363684 11.887291 19.577269 -2.387783 4.0738792 -4.962297 4.645456 -9.702285 -12.183849 -6.3833513 -3.8760064 7.6463003 12.32975 -14.34384 -6.5348816 -4.9137583 15.856836 4.5699186 12.414316 -5.2901964 20.828571 -5.4609175 -4.912223 -16.991455 -3.390721 -2.9515584 7.6659575 6.6000295	Halistanol sulfate G(3-) is a steroid sulfate oxoanion that is the conjugate base of halistanol sulfonic acid G. It is a conjugate base of a halistanol sulfonic acid G.
53355693	1.379951 7.102938 -3.881951 -4.1556735 -6.899318 -8.871783 -7.484349 0.31649154 3.6264253 7.7669725 6.9955587 -3.6781542 -2.1521685 12.046248 4.5575285 -2.3939445 12.604691 -2.142322 -15.733695 5.537746 -1.986934 -13.235259 -6.6469274 -0.38782462 -6.0136285 -1.3836997 -0.21905422 14.241094 0.24108192 -10.620986 1.3187302 -3.502563 -1.7646041 6.2201023 9.9486065 1.2771958 0.54257685 7.550898 -4.210836 -1.0512096 -6.155439 9.17935 10.738645 -8.601964 -2.8139787 -6.652297 1.8221401 -0.84726745 -1.7352798 8.309844 11.331832 -6.6078873 6.792688 1.047201 3.7616847 5.1426907 -6.0599904 2.1355195 -5.3854594 1.1610179 6.996711 -4.3062916 -3.5138438 12.437201 -6.214116 1.1948947 4.3206296 5.0947003 1.8855939 -1.9073339 -4.5638623 4.5331817 -10.284945 0.64084995 2.3167233 -3.9802644 -7.8055835 10.568825 6.1467204 11.275954 -3.3315232 -2.1942496 1.6974635 7.3716373 -0.6876254 -6.597392 4.751072 -5.971445 13.183262 -3.7882104 0.82368994 -2.2753713 -2.2843273 3.4243584 -3.155808 4.3343544 2.672279 3.9852164 -7.4013743 -5.6322584 1.852669 -11.456216 -9.646341 -1.0038232 7.5973587 4.603455 -2.6701531 -12.70065 -3.3859425 5.9922695 -5.1527166 0.9718012 -1.4651812 -3.4260714 12.301541 -6.231783 3.6032133 2.2547789 4.39991 9.227405 1.4552977 0.9227608 -4.264979 -2.5038419 10.968474 -16.399767 12.843964 5.061943 -2.126822 8.900088 6.531661 3.1053123 -14.513703 7.6628904 14.585831 5.8612027 1.3499402 -0.8819952 9.650807 12.731842 -5.361686 -1.4739416 -3.4785912 2.6742709 9.20762 -10.501265 -6.2037854 6.1482644 -8.933698 -1.0918351 1.9639394 -3.5018184 -15.131604 4.6721125 4.179423 -2.104886 7.8015847 4.017157 8.0230465 -9.01034 -7.4789963 1.7610213 -5.5774093 -3.9568288 -4.1814284 -0.9863563 17.154133 7.025272 -14.078519 -4.662883 4.0241084 7.3442497 4.782302 3.5973248 -3.0364518 -6.1504097 4.2035184 9.584671 -4.6347218 -0.2506715 -0.0028595924 3.2484453 -11.981465 -1.3960332 2.1997294 -1.5255773 -12.307574 6.136795 1.5349894 1.0961486 9.803317 3.2111063 1.9836881 -2.9515233 3.2050679 -2.7182972 10.472578 -0.8640154 1.7679434 4.22209 -0.065086596 -5.5506663 2.8350875 11.588923 3.6350453 3.188504 7.2696934 -1.3967525 7.442731 7.4740324 0.75949603 2.1479163 -2.948435 -7.370423 2.506912 3.0579267 -1.4095031 0.76315033 2.3330922 -0.23984304 3.585143 -7.451188 -6.9977517 1.3177661 -6.2382536 -5.466442 -0.28996682 2.2723155 3.3222935 3.8827963 4.464185 7.597536 4.6133766 -3.639114 -0.617228 2.0243227 1.7278135 -0.8111883 -5.82264 -8.928612 -3.6203284 0.17115468 -6.5914774 2.5133111 -4.5345106 -5.83752 1.1893165 3.5493298 -6.359192 -5.3455377 3.6400068 4.93092 -2.318262 1.27474 -0.8970553 6.0892277 3.5382812 -3.3952765 2.6848454 -0.5374618 -7.3010144 0.025241798 -6.664463 -1.3126532 -6.963048 -4.0238547 -1.5577834 1.337181 3.1192143 -1.0674467 2.2589834 -5.456769 -1.5307063 11.262195 9.516135 -4.0148263 -0.61997354 5.408471 -1.5281014 -2.3071337 -13.551563 -5.8751044 -2.106116 7.320451 1.4148169 -6.831351 -5.89388 -1.140401 9.008552 3.6984127 3.7984176 -1.7336361 16.181194 -0.18636255 -2.6811643 -14.372258 3.8056493 -2.7633312 1.4686 8.830175	(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-acetoxy-15-benzoyloxy-5,6-epoxylathyr-12-en-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a benzoate ester, an epoxide, a lathyrane diterpenoid and an acetate ester.
53477655	2.1681025 6.8147435 -2.1900342 -0.7142229 -1.5666759 -4.0837545 0.10821148 2.7830927 0.16251971 3.3048255 3.3283222 -2.4914489 1.3123263 3.9577825 1.0142893 -1.6503742 2.5463455 1.1372889 -6.52521 4.8704967 -1.943382 -3.4943938 -3.3367198 -2.7358067 -4.225211 0.5614739 -0.6461581 3.4983113 -1.7702851 -2.7549236 -0.95184946 1.7339466 2.0765588 4.524824 5.4721775 2.485841 0.252261 2.9076629 -0.03910497 -1.1913731 -2.1600327 2.368139 -0.1341973 -2.6413765 -3.7708626 0.61103785 3.0807755 -1.4801648 -1.0541943 -0.46265897 4.0283933 -1.6695958 2.4292073 3.2393239 2.9875505 -0.014712729 -1.2277954 -1.3074964 -2.5034118 -2.8547657 0.8092624 -2.309336 1.4946342 6.102429 -2.9127915 1.2200521 -0.017188564 0.80265105 1.8276547 -0.21865323 0.6909184 4.2425737 -6.065314 -0.91089207 -0.33096147 -1.5644917 -5.7148733 4.0866337 2.8867316 2.8625531 -0.05286119 -2.7114115 0.35717294 1.7443855 -0.51724696 -0.2337419 2.1973457 0.9531342 4.890191 -2.693643 -2.677882 -0.89118665 1.3249996 0.91340506 -2.397028 1.8013048 3.948675 -1.6126475 1.3594788 -0.6645736 4.172205 -2.668948 -4.5112863 -1.9921379 0.3506441 -0.668351 -0.055884093 -1.9108536 0.8839389 4.187526 -2.1812465 -0.9737401 -3.6627617 -2.4032152 2.2328036 -1.4537896 -0.29527426 0.17888147 0.8812496 3.4358025 3.2920818 -0.5208386 -5.452476 0.06477945 3.2905738 -6.032547 7.5451226 3.5003996 -1.0907522 4.2832184 2.6157727 -0.058691647 -6.0661755 3.120759 7.9115396 -0.027472392 3.8436348 -0.11268583 6.499655 4.1708875 -1.4749079 0.740339 -0.9963429 2.4110827 6.7794104 -6.0526037 -2.8500254 7.0442185 -4.876712 2.8192177 3.3887649 -0.62072843 -7.200096 0.07868874 -0.53675574 0.5217441 5.7326746 4.758619 4.6756554 -4.997149 -3.6231923 0.9071949 -5.6686077 -0.12027502 0.8331656 -3.358495 8.941917 3.3235233 -2.5228543 -0.22079422 1.674063 2.5663025 4.106337 -0.9169093 -0.48284352 -1.7171377 5.973603 2.488296 0.6248909 1.8475599 0.041405305 -0.9447573 -4.2112083 -1.8952374 3.0284607 -0.38551354 -0.93459153 0.30078188 -0.2858418 -1.6831928 5.611963 4.10081 2.6264095 -1.8631511 -0.709162 1.2988335 3.6794221 -1.2425542 -1.6106242 -0.3136228 -1.7151904 -2.6241071 3.6707714 3.9145448 1.1201394 1.4654251 0.14579083 -1.7209706 2.310893 3.5537791 1.201727 3.01147 1.7801268 0.06278098 3.511091 1.2539866 -1.0203935 1.9618822 4.1525793 0.30559233 -0.4732573 -3.18142 -1.9080127 1.9884379 -4.906617 -2.9564457 -0.026906148 -0.6571242 -0.372242 -1.7632519 1.8206408 4.1026545 0.16861105 -1.1054628 -0.56828445 -0.110422865 1.5812076 -0.9033936 -2.037381 -2.07386 0.9314077 -2.332583 -2.159484 -0.74971163 1.1046692 -1.5353285 0.16799454 0.11727251 -0.52140427 -0.5016666 2.5915542 1.9754715 0.37756678 0.24793497 0.63089967 1.3589857 2.0986717 -4.8618364 -0.7196437 -2.3960018 -1.3879187 -2.6309102 -2.147297 0.10690305 -0.4963967 -1.0710227 2.5245488 -0.5948013 0.9355533 -0.62954104 -1.4446685 2.444474 3.589474 -0.55756354 4.3517046 1.7006688 -0.35608962 -2.223566 -0.5572722 -0.71621025 -0.8000168 -2.329191 -2.8026173 0.61844087 1.52237 -3.8076017 0.8679234 0.24194571 2.3595567 -0.07995932 2.527865 -3.5318906 3.4423592 -1.4875841 1.4438796 -3.585473 -1.0152094 2.2547436 3.0024962 2.3166013	(2R,5Z)-4-methyl-5-[2-(phosphonooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylic acid is a 2,5-dihydro-1,3-thiazole carrying carboxy-, methyl- and (2-phosphonooxy)ethylidene-substituents at positions 2, 4 and 5 respectively. It has a role as a bacterial metabolite. It is a member of 1,3-thiazoles, a monocarboxylic acid, a phosphate monoester and an olefinic compound.
240767	2.175717 6.0461497 -3.3275838 -1.7321885 -6.3109384 -8.373294 -6.6176934 -2.3018503 4.1425457 10.141879 8.836905 -6.6185427 -2.7173908 12.307632 4.36111 0.22509642 12.549215 -3.6234903 -14.711971 5.953882 -4.7895975 -14.869112 -7.106205 2.121415 -7.317083 0.37096968 -0.40970573 12.743928 1.5029796 -9.393966 0.1449797 -0.8666629 -1.1494557 7.959685 8.964057 1.3303008 -1.3012398 7.36488 -4.0497108 -1.7006766 -4.3063183 6.8395224 11.149459 -7.562372 -2.3067536 -3.3595524 1.0586809 -1.8219603 -2.6368265 5.5396833 9.247112 -6.388325 7.1640606 0.71057105 3.3966506 8.221142 -1.1215308 4.153715 -3.593411 -2.02998 10.168166 -4.902932 -3.3895788 10.6432705 -6.110453 -2.3379056 5.5518208 6.0372367 1.5668441 -2.3934424 -5.411807 2.998507 -10.827255 0.9573615 3.9767792 -5.4932685 -3.2095613 7.531366 5.622262 5.808459 -2.4720347 -3.1991634 -1.8095685 8.681272 3.2651784 -8.202418 6.1650753 -4.1554427 11.3409605 -2.8693798 2.3371184 -1.543087 -1.8022994 1.8132828 -3.4681537 7.0880914 4.0434284 2.036532 -5.724585 -5.218666 1.6780274 -9.449468 -7.967273 -1.0188568 6.326924 5.1911073 -5.3167515 -9.331444 -5.271931 9.934406 -10.910539 1.7271397 3.0654342 -1.6656748 9.00227 -4.264847 0.12738508 0.25385687 4.884151 6.2310405 3.171043 1.1222651 -4.8539753 -2.6161466 8.868381 -12.188552 10.932173 6.569078 -4.142559 10.458224 4.0990653 3.2930076 -12.730605 4.199177 12.1476965 5.2246337 5.021325 2.3604703 10.159171 9.657743 -5.416141 -0.056717545 -0.9821531 4.189816 5.0128384 -8.597279 -7.1858926 3.4324474 -4.780282 -1.0812904 -2.6315885 -3.8191316 -9.776712 2.7822385 3.8004577 -2.5195909 8.080265 4.5815053 6.4264617 -4.727791 -5.2746925 2.2427049 -6.151778 -3.1749468 -8.507223 -2.3186162 12.086505 3.4504752 -13.447092 -3.5404212 2.6796083 8.050512 3.3181283 2.545205 -0.19089538 -6.4135933 4.814065 9.506358 -3.1125054 2.5810523 -2.3447182 5.5775933 -10.828083 -1.2390714 4.9068236 0.02073998 -10.987837 6.299042 3.1564603 2.1153464 9.631733 6.0742826 5.0104485 -6.194805 5.0141525 -0.6862041 11.4248085 0.4946667 0.6366418 4.1661124 0.9272592 -1.101999 2.7707312 7.906868 3.685119 5.3678317 5.486528 -1.3916802 4.6861405 6.9386253 -0.70963085 2.9486785 -4.017179 -6.837058 5.301283 2.4550848 -2.5162265 0.35218722 -1.041197 1.7545512 4.052793 -7.0025816 -4.7004237 -0.64994764 -1.4398595 -6.980626 -0.713307 2.691069 2.953585 4.416209 2.739753 6.7121806 3.3433166 -5.5547276 1.1995595 5.2464213 1.8973498 -0.89849263 -4.317349 -11.567161 -4.3251076 2.5866222 -5.8601556 4.583061 -6.82886 -5.711498 1.603025 5.6027794 -4.535166 -7.5619125 3.031976 2.1340837 -3.761946 3.191051 -0.5087231 6.6848264 4.2183676 -1.0972607 3.301901 0.6442523 -6.8946 -0.06098929 -5.564772 1.9921294 -5.4871764 -4.6324286 0.8419887 -2.2308877 3.0150144 -4.2470145 1.5932742 -1.3896917 -4.2592483 9.198112 9.772487 -2.9380856 -2.379484 2.8220656 -0.4251085 -4.9854074 -11.280837 -2.975607 -0.4624149 4.918306 1.1890838 -5.8630676 -9.358919 0.9627141 7.779697 4.111183 3.8482633 -2.189663 14.756772 1.3302348 -3.8561242 -12.073983 4.33454 -1.9801251 2.7352238 7.245189	Fluorometholone acetate is a steroid ester resulting from the formal condensation of the 17-hydroxy function of fluorometholone with acetic acid. Used in the treatment of steroid responsive inflammatory conditions of the palpebral and bulbar conjunctiva, cornea, and anterior segment of the eye. It has a role as an anti-inflammatory drug. It is a steroid ester, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, an acetate ester and a fluorinated steroid. It derives from a Delta(1)-progesterone and a fluorometholone.
135398601	-0.100742035 9.56626 -1.6169456 0.4356346 2.6774259 -11.810046 -0.5706612 5.271769 6.202529 3.3345776 3.23278 -7.485442 -2.9420137 7.479079 1.9108832 -2.611507 2.7889204 -2.2589605 -18.251812 7.300853 -6.007846 -9.348416 -9.01774 -3.6670778 -7.0949197 1.3760107 -0.17075074 4.6526647 -0.22387257 -4.948732 0.54603946 0.57517827 4.6679115 8.210663 10.797855 3.6731744 -1.4990746 5.3107786 1.8525211 -3.250215 -3.929904 3.450101 -3.6790683 -2.5565438 -5.9898186 0.4780451 2.569965 1.7745969 0.5617178 7.1197476 5.5046687 -2.0666318 4.3784127 3.8417826 6.2847247 -2.7319098 -0.7320188 -0.29508913 -5.5006747 -4.5937047 1.7311157 -1.3669977 4.089916 4.117836 -4.7827573 1.2268301 1.3389776 5.0152392 -0.8534717 0.22196068 1.6879718 3.002813 -9.5045185 0.7747092 -0.15207225 -0.32027605 -8.554627 7.90435 2.9262064 4.7776737 -3.3977995 -6.9234567 -1.4550905 2.8978782 -1.2574438 -0.25310245 6.3212876 2.4385066 5.433841 -3.9080462 -3.6482587 -1.9318383 1.1904143 1.4172695 -2.3289862 0.38326705 6.639668 -1.7511408 0.5531405 -0.8768698 4.408049 0.19147186 -9.788336 -0.7759566 4.637296 -0.84837323 3.8620021 0.34251174 2.6180913 3.8586774 -7.0542393 -0.72798157 -1.027977 -2.0431952 11.2622175 -4.716852 0.7123511 0.5669772 6.317899 6.9486256 6.994303 -1.0336317 -14.075132 -1.6701677 5.709377 -7.475118 13.388892 4.6586266 -5.0375986 7.551449 4.4674797 2.6990824 -9.331563 9.303571 15.903164 0.6901503 5.290221 -0.8344477 10.271198 9.589118 -0.027471304 -3.3871093 1.0591112 6.2126265 12.498727 -3.3589435 -4.846184 12.03732 -10.975481 1.4146314 8.803161 2.443947 -13.856638 0.09870381 -2.2839572 2.8844795 12.979127 5.5341744 8.225924 -6.8326592 -5.97415 -0.61604965 -10.813552 -2.630599 4.850361 -6.465549 16.853743 5.125285 -4.247339 -2.199066 2.7250228 2.2105362 8.350534 -4.8244705 0.9139467 -0.798299 8.265655 3.6357374 3.081369 2.1155949 -3.5653348 -1.2785038 -2.4574547 -2.6492896 6.520454 -2.1777232 2.2778964 -3.3878798 2.7819438 -3.1787155 8.575515 3.485887 0.74868524 0.017433219 -3.8327801 4.9215555 0.5515262 -2.29527 -2.3111832 -2.1601958 -1.0661618 -5.8311305 6.328631 6.7816234 3.6304493 2.9829276 -0.0716072 -2.3404925 4.9369535 5.1312675 1.3265302 4.9217305 -1.1135789 3.7656767 1.0417016 5.324072 0.54616714 5.304668 1.7104299 -2.882428 -2.1541388 -9.873275 -3.349357 4.108254 -5.686375 -6.6510053 -2.0523005 -4.941222 2.0724938 -2.2122798 -2.0341897 4.638324 -0.6611282 1.2110587 -2.7959263 1.0036767 7.67219 -1.9405985 -0.60123426 -2.396208 1.103656 -4.763281 -2.5639644 -0.9558971 4.3851924 -0.7458817 1.6365737 -3.941596 1.8733298 0.5628811 4.3522897 2.0456936 0.2126541 4.1037 0.8713143 6.07162 0.62000906 -11.828882 -1.948182 -0.8724357 -3.5900364 -4.088795 -2.414478 3.374702 0.3203513 -1.2471719 4.0977945 2.8129323 3.1202278 0.56593686 0.8301144 4.393808 3.4825678 -2.3778794 10.476756 4.59445 2.755545 -5.724691 2.4848192 1.5867988 1.4694377 -5.502608 -1.4164754 1.2081901 4.55227 -7.663777 -0.8004533 -1.5331504 4.743659 -3.1655226 2.5290725 -5.5175385 8.575649 -2.7748804 1.1012871 -7.408223 -1.9980459 1.6520745 1.527343 2.5930254	2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine is a N-glycosyl compound, a ribose monophosphate, an aminopyrimidine and a hydroxypyrimidine. It is a conjugate acid of a 2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(3-).
100927890	2.1510394 9.733058 0.5355783 -6.1875863 -2.790188 -7.672704 -5.9748845 3.2709153 -8.175238 5.3497114 9.033544 -8.349647 2.1085753 2.796688 1.5963924 -2.8627853 2.9740536 3.54904 -13.74795 3.6601841 -4.799439 -4.782062 -0.5798924 -10.325843 -5.78165 6.49254 3.6700196 10.749696 -6.103013 -7.2411976 0.26644194 -5.5735426 -3.0051513 6.546069 11.378512 7.8996024 -1.212673 8.567239 -3.2350948 6.0178995 -0.4564337 -6.886886 -1.232188 -1.1727358 -9.788964 2.2862346 -0.85117304 2.9500034 -2.892315 6.115091 7.6470222 5.014521 6.424137 6.0594635 3.4343538 -4.1708174 0.53739625 2.1147513 0.38110855 -5.5183167 0.038079143 -11.246821 2.1398468 11.41965 1.9709505 0.28536272 3.2749517 -0.5427133 2.6734486 -6.3841467 4.4059772 1.5643227 -5.843608 2.3905916 -2.4564216 3.0786822 -4.583517 7.028918 3.4514666 2.739756 -5.6262074 -1.0391827 3.1002014 8.81178 2.3278487 -3.8112686 0.10309169 1.037725 11.203428 -5.9694004 2.013121 1.0358341 6.006835 -1.749536 0.27860713 2.706234 -1.0000193 0.64783704 -0.18378052 3.2820654 5.4487867 1.1206176 -6.478984 -4.1455398 -4.6729074 3.6589637 -3.517704 4.1616626 2.8722947 6.558458 -5.8798666 -0.7956253 -10.813315 -4.400911 -0.057393387 0.0075790416 -7.097128 7.002118 6.012963 9.912937 10.982689 2.8422318 -1.2952303 1.7013172 6.655925 -14.133569 8.848213 13.1366825 -5.987441 6.720332 10.09556 -4.01479 -4.704137 1.6175959 8.383609 -5.7260194 1.5645761 0.5041809 13.612019 1.335789 -3.3294823 0.57556134 2.6029387 6.6284323 9.378469 -15.033522 -3.6179848 7.6528683 -6.828209 0.21576072 -0.45107532 -2.6747165 -11.543673 3.9274135 -1.5762339 1.1568153 2.2273033 9.871782 13.288929 -2.7437456 -9.959139 5.6634035 -0.81771344 -6.352493 7.245979 1.1109762 5.845173 6.5544634 -2.7589014 5.901076 -0.30949125 10.429404 -0.57934034 0.7364002 -3.0077171 2.1228266 13.359005 6.0430827 -7.3999734 -9.363233 0.11429232 1.0079503 -8.544097 1.5459818 7.86986 3.5957925 -3.7436123 -2.0633683 6.0127254 7.8928456 3.6568718 11.277639 0.21719646 -3.600031 3.0932317 5.200136 5.4832087 4.064133 4.787887 0.42524415 -0.43589944 2.169604 2.5892222 0.5772127 4.6036506 -4.239178 -0.074964896 -4.2401156 4.4777765 -1.5426648 0.11597661 1.6500429 5.6256647 -7.48496 2.5085778 -1.1783563 -1.6002662 -5.002808 7.0924134 -4.683931 -3.2372038 6.8036933 -3.5149434 5.1997495 -15.360031 3.4013517 -7.8951263 1.569422 -5.488129 7.461903 3.2782228 1.675837 -1.3572464 -4.400701 4.5959635 -3.352427 8.447153 -2.1794977 -8.341949 -6.1435 -2.7714136 -2.1461766 2.5399616 -3.8835795 4.683943 4.0178175 -3.6729703 -2.0144093 -5.196905 8.83479 8.7788105 1.9702098 -0.77440614 5.2316813 2.7298405 -5.6983895 9.353371 -2.3161056 -7.880095 -3.0784698 5.1415024 -5.039329 -3.4075384 -4.1164703 2.8886185 3.661228 7.5540166 -3.6062376 8.125225 -4.2109942 -2.4471118 -2.3230135 -1.9685872 1.446552 2.5475144 12.272356 -1.7096117 0.10022109 6.3881025 -3.6441712 -6.6751757 5.2796535 -1.172575 2.9058137 9.400747 5.125688 -1.318675 -2.2507308 8.492186 6.4097958 5.8016543 1.0743163 7.3189716 -4.7787933 1.202657 -4.590996 1.0347395 1.1639168 2.7006674 2.2556667	11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid is a trihydroxyicosatrienoic acid that is (5Z,8Z,13E)-icosatrienoic acid in which the three hydroxy groups are located at positions 11, 12 and 15. It has a role as a mouse metabolite. It is a trihydroxyicosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoate.
462371	0.9133257 5.718495 -4.240967 -2.5840552 2.8481965 -4.4002924 -7.431469 2.690125 -3.8257065 3.2473922 4.4296603 -7.063034 1.2426034 8.437375 3.820565 -3.2267346 1.5517635 1.0063605 -7.9700327 2.5304143 -2.906722 -1.8810657 0.75182545 -4.2332044 -0.16093656 0.10169786 -2.8140635 3.1390686 -2.1045477 -3.6342869 -0.6005337 1.796208 3.5965111 4.38507 0.06562154 2.8944004 0.049595423 1.3747808 1.294446 -1.6608031 -1.0790697 2.1790202 0.68253684 -2.0032494 -1.10412 -0.12930322 7.7662926 -5.10822 -1.06115 1.2351642 4.347003 -0.22627258 3.3076637 3.0049982 -2.212894 0.71139103 -3.2297459 -4.7821627 -4.1354547 -1.1177164 0.22388339 -1.1751664 -0.4924662 0.712492 -2.6689699 0.49606934 -0.7194809 2.2161822 -3.1815484 2.8463392 1.9596546 1.0492535 -2.6505458 -1.1386253 -2.6325526 -1.093417 -4.506555 5.0072527 7.7435455 5.545077 2.659807 -4.4664235 0.99834526 0.75469226 -1.6058534 0.9353801 -0.1192984 0.6205299 5.8559217 -2.8378334 -3.6582737 -6.9641376 -1.5375823 0.25726542 0.9863306 1.2861451 1.3828136 -1.6412854 -4.187775 1.7972268 -1.8428917 -6.395547 -4.4669333 -1.4004928 3.6304073 0.27573323 1.1607499 -2.9297318 1.9168117 1.1840527 -4.6345735 -1.2535354 -4.5053964 -3.2581034 6.2550974 -2.3603811 3.9086704 0.08858704 0.14973733 6.235218 3.8160164 -4.292401 -5.1285095 -1.4244909 6.961175 -4.2448063 6.764832 4.104093 -0.70994836 1.9852711 3.162817 -0.08095408 -5.538241 0.31105566 6.8152194 1.657093 -1.2564356 -4.011594 0.27779353 3.8109398 -2.63507 -0.8055624 -0.04716765 2.9691992 7.2020435 -2.494366 -2.14012 2.6643696 -6.7263055 1.0848293 7.9854245 -3.8615742 -8.282741 0.59041095 -3.5748465 -0.88295174 2.7685673 0.8696757 -0.35341024 -7.562049 2.2636974 -1.3751949 -5.18112 -0.94785196 6.106529 -3.3067508 7.820332 3.1919985 1.0108807 -2.485637 -0.38280264 -2.8300738 6.703699 -0.8533427 4.1414084 -1.8075035 3.7823482 -1.4206784 -2.1474018 2.2075887 4.856237 -0.8184319 -3.334499 -5.199333 4.4008646 -0.082580894 -5.685622 2.5363793 -0.42425218 -1.1720247 9.502558 -2.1958554 -1.0591412 -0.7292088 -4.8126607 -2.856438 0.64753985 -1.8667296 -1.5659846 -2.8730035 2.4844 -8.487683 0.8498521 1.0923547 0.25307655 2.0362313 -0.63183904 -2.8084118 7.165806 1.873502 -2.2355647 9.052461 3.825719 5.4602003 5.249778 3.7423673 -0.41840935 4.4619284 -2.7531486 -3.067101 2.8378434 -11.442596 -5.400977 -3.9360795 -5.873991 0.010602687 7.286164 -6.182379 3.0642793 -4.3347425 1.5420611 8.503573 2.475811 -3.4822502 -1.9521768 1.7127155 -1.8723607 1.0196444 4.1653466 -0.5410359 2.3337893 -7.099508 -3.0172865 1.1806918 -2.1258857 -1.5956496 5.009922 0.8653775 -1.9904509 2.9042497 1.1454746 4.949394 4.4731073 0.47592607 -3.6256096 1.2754786 3.2300882 -2.3869689 1.3284606 -8.889677 0.12950677 -2.582052 -5.9991674 5.742257 -4.968794 -0.20204031 -2.5596926 1.9784307 0.2675987 6.313675 1.2509644 0.9880568 2.1027725 6.6020875 8.230399 -4.7293563 4.872701 4.5936227 0.2638264 -0.4954396 -3.3762295 -6.7717175 -1.319239 6.1669464 1.882503 -2.2279446 4.4613767 -0.28575712 1.6498682 -2.1228373 1.2167058 0.6378194 3.8053315 -2.2963364 2.1802254 -3.2777147 1.2437922 2.9039166 -0.4611117 0.3375387	Thionine cation is the cationic form of 3,7-diaminophenothiazine. It has a role as a fluorochrome. It is an organic heterotricyclic compound and an organic cation.
25245147	11.009824 22.032017 7.627365 -10.416644 6.2907805 -24.979134 -6.752508 17.43941 0.7648196 16.378939 21.876343 -15.847332 1.0805757 7.5244637 6.17875 -13.274103 6.700791 2.3489888 -35.127533 12.097436 -21.836853 -19.360289 -18.087255 -20.554037 -18.775019 9.827119 5.7891016 21.48727 -10.707058 -17.71833 -1.3718681 -4.3704386 0.5696697 16.938541 24.160543 11.250884 2.948142 22.42659 0.036933288 7.6071053 -13.07158 -4.72116 -3.7521875 -8.156196 -19.74201 3.3743975 7.758492 -0.06199342 -5.020293 7.410517 25.519804 1.4691005 15.78371 12.748048 18.499382 -8.578843 2.1570797 -2.4236712 -8.125656 -13.621068 5.8197956 -15.24553 7.5306053 17.71669 -0.10361047 0.022936642 7.997231 0.8967037 7.328802 -2.280831 2.5777824 5.40692 -21.336006 7.982105 -2.7994347 3.2164931 -19.510962 10.505334 7.1655917 6.9675045 -10.323034 -10.222788 -0.73134434 12.082736 3.1816554 -2.5710506 11.497791 8.077559 20.302444 -11.150777 -2.143924 2.0133898 9.823355 1.8044242 -8.7427025 0.48567715 14.583993 -1.7086447 6.6506896 6.119756 11.819672 9.508371 -12.586814 -1.4930906 -6.68595 -0.05084175 1.1505146 -1.7112601 10.038572 24.295593 -19.957302 -3.2699513 -16.362658 -4.606609 14.66199 0.703425 -5.6595454 2.9393632 16.89031 16.981302 25.297514 -3.0696702 -23.071383 -0.1384438 15.0141115 -31.074297 31.243086 20.459087 -2.337459 23.962044 17.42406 -3.6849303 -18.70374 19.618734 26.878801 -0.29013535 9.917958 -0.023012465 30.951353 16.137474 -2.1632638 -5.5651693 5.11637 18.031881 30.320852 -28.613571 -6.528158 30.163557 -24.588531 1.6437842 13.952286 0.94918966 -25.350714 2.606342 -5.8179283 4.636576 17.1227 23.871153 28.198244 -10.675257 -17.967537 5.8445287 -20.69254 -13.25513 13.673076 -11.227966 27.064245 17.067013 -19.733852 1.8251274 7.358777 16.650925 9.847249 -5.4718657 0.25254983 -5.5436974 28.61685 10.882068 -2.6510377 -9.222755 2.8681111 0.7559658 -9.538889 -3.6920922 13.883921 2.112362 -5.135536 -3.4740455 4.8542576 2.8558578 14.899735 18.455961 2.1446254 -3.9912734 -5.9454613 6.8673983 5.110333 -1.5046835 0.22918004 -0.2356518 -9.497028 -10.195703 11.647124 16.949863 3.439561 0.86211824 3.6381958 -4.92876 14.311467 11.92531 0.40737784 3.698617 3.9588299 -0.7416983 1.1004825 8.467463 -4.8408136 4.3436885 16.1895 -1.8572179 -3.9623735 -3.4759378 -11.604712 8.424743 -23.622429 -8.325283 -6.901752 -1.4661071 -1.2820947 0.76766956 -0.18903384 14.002643 -5.8103113 -8.56189 2.6695318 0.98683393 21.558266 -6.6773987 -4.202177 -7.1083684 5.8472075 -1.4962759 -0.14379224 -8.918661 12.534542 2.2672994 3.0036 -6.0043826 -5.393648 3.9768887 16.82469 7.723511 5.9824586 0.39277488 -1.2089133 5.5055323 8.892617 -20.385242 -9.073396 -7.523918 1.0188245 -10.905025 -4.3022637 -5.860327 8.383689 -2.946592 8.52728 1.5523298 13.978185 -6.9211526 -2.7993279 4.5077295 14.669557 0.6928386 20.663279 10.202042 -1.3149928 -12.387765 4.4168916 0.82333744 -1.1164682 -4.8824143 -11.812922 0.74619013 16.977089 -4.96502 0.722367 -8.539204 10.809677 -0.72618115 19.956955 2.3261275 15.776043 -5.917134 5.9799094 -17.232347 -1.8042755 10.267976 7.3857303 9.295973	(3E,5Z)-tetradecadienoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (3E,5Z)-tetradecadienoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a (3E,5Z)-dienoyl-CoA(4-). It is a conjugate base of a (3E,5Z)-tetradecadienoyl-CoA.
6214	0.4614815 2.9038267 -0.9441449 0.66008854 -2.3003547 0.9319733 -0.8143842 -1.8830115 -2.0864122 0.020427354 5.4578066 0.68719816 0.82915604 -0.39931226 -0.6406083 2.268443 2.8275216 0.4111749 -6.679941 2.9760354 -5.478759 -1.9651126 1.0433007 -0.99297637 -4.544993 0.8234434 -2.3198922 4.142455 3.1403444 -0.9031158 -3.8897529 -0.9437543 6.0461564 5.2907634 1.3883827 3.650732 4.1511374 -0.5585872 2.2355065 1.5129387 -3.3668327 -5.3075337 0.4824049 -3.6278543 -1.0618076 0.29656947 3.9541144 -5.948125 -3.3798144 -2.7776506 2.6595416 1.7816908 5.0159254 0.41024017 5.1199417 7.793791 -3.2093723 -0.5198926 -3.2989578 -1.121211 2.560815 -0.27537784 3.1588283 4.6961603 0.04722452 1.5567468 2.0579581 1.3458223 0.57000536 1.1934469 0.5440948 5.58474 -1.549969 -0.69281197 -0.6676214 1.7009132 2.618077 0.4848289 3.953839 0.60165274 1.4359902 -0.6720879 2.3216753 -0.81263405 -0.53486896 -2.7370179 1.9975675 2.9563253 3.7725692 1.9080157 0.77456015 -2.677809 1.1059749 1.9240435 -3.8453345 4.1877127 -0.36218244 1.2848063 -0.453377 1.0157487 7.012928 1.4321194 -1.5920906 -1.6645104 -0.98266864 -0.58276725 -0.10783617 4.6634793 1.0412475 5.6071725 -1.6081663 -4.207779 -1.308228 -2.8704152 -3.4816241 2.0081394 -1.0174004 -0.1993806 -1.5328112 -1.075383 0.77338123 -5.546744 -3.8972645 -1.1991067 -1.2043055 -1.0792049 2.3239048 0.44410577 0.42968103 2.8303196 0.9147076 -4.5402894 -5.8952093 5.1101294 3.2031457 1.8368294 2.7794232 -0.7790491 2.4534123 -3.0158525 1.8781993 0.96580315 2.256747 0.89459294 1.9846141 -4.933494 -2.8258698 5.05589 -1.9731575 -1.225086 -0.3687544 -1.759934 -1.065473 0.5654355 1.413666 1.2589957 4.025399 -0.47577423 -4.739428 1.0778791 2.7668064 -0.32511547 -5.2632327 0.15065683 -2.6744645 -2.846273 7.9082355 2.9930878 -2.610188 -0.92125213 -1.28684 0.7166029 2.3426003 -3.4101768 3.7107577 -4.5982 3.592836 -4.646339 0.19483668 1.8530868 1.0187653 0.95459324 -0.03041005 -2.2933657 1.5526024 2.1036572 -4.171066 2.7410705 0.6590661 -3.411121 4.104374 2.8366995 1.0169554 -2.2659645 -0.28631583 1.2856232 2.78565 -5.082601 -1.2831196 0.03601501 0.38194722 -2.5203085 3.6681933 -0.013056666 1.9665872 0.326887 -2.4255142 -1.8649868 0.49100924 -1.1605098 -2.6033769 4.1926827 3.6667929 0.92409575 3.7788632 0.10602912 -1.8988972 1.8352582 -0.23823836 4.48879 4.5676928 -5.25865 -0.194276 -0.48147357 -0.771097 -2.2380593 0.20197123 -8.034829 4.110426 -1.400764 4.2735705 3.2104862 3.6175816 1.8141403 0.90786654 0.9606711 0.61059225 0.7066543 -2.005405 3.5162194 0.69293123 -3.3073125 -0.03251435 3.0094304 -2.921591 -0.37219602 2.38752 0.48090583 -5.250237 -2.0001311 -0.43059197 3.3717413 5.0135226 0.6406504 -2.7818465 -1.8518833 1.1508327 1.2628164 1.671772 0.0072722733 -0.124097414 3.1327388 1.0372474 -0.46514085 -0.055461314 -3.4793134 1.7098535 -0.19301409 2.2872326 0.3465646 -0.41054457 -1.3317418 2.4854763 0.96210635 6.130197 -4.6047707 -0.08727409 2.8864381 -3.4498158 -0.39891204 -4.2006884 -2.9913116 -5.9496474 1.3724264 0.29720235 1.5168533 -1.4327757 -2.1996088 -1.3923371 -0.32700014 1.6621215 2.3015122 -1.1387087 -4.7239704 4.6465945 2.8966405 0.535384 8.947336 1.8760375 -2.8638508	Hexachloroethane is a member of the class of chloroethanes that is ethane in which all the hydrogens are replaced by chloro groups. It has a role as a carcinogenic agent and a refrigerant. It is a chlorocarbon and a member of chloroethanes.
5460865	-0.5055289 1.5436993 -0.29282773 -2.7313144 -0.24550185 -4.68687 -0.77180505 2.230643 -1.6612995 1.653308 2.2881894 -4.7057147 -0.35280982 -2.4118042 -1.7621858 -2.5109644 -1.1271434 -0.43215236 -3.6494036 0.95979404 -3.2072492 -2.7967958 -2.3703265 -3.380239 -0.27730113 1.9963009 1.2993168 1.363303 -1.2535346 -3.231496 -0.5522341 -2.6397672 0.48135906 3.7303674 1.8525981 1.4331982 -1.5874977 2.1277936 1.6721575 3.8049798 -2.1879125 -1.6293201 -0.7777899 -0.85218793 -4.478885 0.9824889 -0.6029732 1.8243263 -1.959693 3.0193312 2.3609164 0.5000919 1.0067853 2.0853112 1.4463701 -0.15599889 1.1099799 -0.697312 -0.81103444 -1.1279136 0.40107062 -2.0079029 1.8575938 2.0148187 -2.9040668 2.0469718 2.0568337 0.5695397 0.65205353 0.7785574 1.280756 2.3887618 -2.8178236 -0.5435256 -1.791369 -0.786063 -1.8655151 0.22486493 0.28585836 3.8211484 -2.3504086 -2.4749708 -1.636333 2.7438445 2.1267688 -1.980323 0.610135 2.56679 0.8488155 1.4830887 -0.80626076 1.3296986 -0.52794456 1.4984379 -1.8866649 0.72330874 0.13698485 -0.8419473 -1.7889302 -0.19460529 1.316636 0.7689378 -2.422813 -1.7930906 -0.6617024 -0.74587995 -0.34092665 -0.36924207 -0.47632945 1.5688967 -1.0380591 -1.2570531 -2.2259774 0.58079356 1.473383 -0.8961916 1.796685 1.3137188 1.7677406 2.3706472 1.6429878 0.23868766 -2.6252823 -0.6748328 -0.33337033 -2.233696 3.6963568 4.0310545 -0.20258614 -0.21806736 3.875047 0.21405908 -2.5497952 1.9454029 1.9459604 -0.28949422 -0.19245863 0.3684868 6.2524686 -0.23033358 -0.8701192 -0.98442566 1.4115161 3.4623423 4.1994443 -3.6939645 -0.97064793 2.9420338 -2.4703732 1.0124228 0.45669273 0.80696464 -3.5557766 -0.116135195 0.9636962 0.28272313 4.02515 2.3931985 3.09808 -0.5358676 -4.116785 0.59782064 -0.27279884 -2.8915763 0.7713631 -3.4595053 4.416532 1.7517879 -3.1711452 1.2498295 -0.7043363 2.3494718 1.1350889 -0.562349 0.55344796 -1.6567347 4.977734 2.7601764 -2.8176975 -5.1636286 2.7824614 -0.7079189 -3.005787 0.6507957 2.457547 0.9829096 -2.279466 0.021667406 2.2589343 2.6416047 4.2015457 4.5160856 0.33401966 -2.01239 -3.3402052 1.1604335 1.1623169 1.9422061 1.6590787 0.1084178 -3.6858726 -0.20545109 0.32469374 2.080587 -0.72974795 -1.13993 1.9057885 1.0074099 1.7243118 2.4664187 0.21276782 0.663698 -0.33143708 -1.3139064 2.2072573 0.15917864 -2.9100783 -0.9029825 2.9424798 0.09585418 0.19905242 2.2556248 -2.3456259 1.682199 -5.0071235 0.46390042 -2.1607473 0.14644994 -3.471154 3.121883 -0.5729344 1.7714942 -3.5899172 -1.4015948 1.8015641 1.1766137 3.281638 -0.5964899 -0.112040564 -0.015196765 1.0618986 1.3044764 -1.068664 -0.13060875 0.04226576 -2.947842 -0.6452017 0.70015013 -2.547763 1.5264972 3.6066709 0.40540278 -1.494328 2.4889016 -0.30317152 1.413773 2.6092353 -3.532794 1.1437619 -1.1146938 0.5705132 -2.9719338 0.63870466 -0.45901108 1.5684681 1.0843031 2.510401 0.81737715 3.7976274 -1.4344656 -2.321486 0.7651355 1.9579412 2.0538363 2.5684948 0.43173504 -0.5617817 -0.3118227 -1.3849901 -1.6828523 -2.020881 -0.31270215 -0.37030828 -1.1595303 2.7967067 -0.7719044 -0.33550456 0.46202332 2.0344892 -0.8016125 4.8972445 -0.67179525 1.542364 -1.5997365 -0.54918814 -3.3947048 0.978568 0.09812954 2.7848656 2.540789	D-glutaminium is an optically active form of glutaminium having D-configuration. It is a conjugate acid of a D-glutamine. It is an enantiomer of a L-glutaminium.
15294098	4.346834 6.27572 -3.887809 -0.07629578 -0.7232815 -4.8930664 -7.0234423 1.1101584 1.740731 7.3686504 0.32852474 -3.276175 -3.7308536 10.0479355 2.5948222 0.537626 6.1791673 0.09144023 -9.453219 4.8318505 -5.149386 -9.694296 -7.0896764 -1.1033481 -4.7816396 4.7805986 0.59432906 10.215944 0.6022056 -5.503775 2.0153248 -1.5552733 -0.1495834 4.700733 9.37954 -1.4452454 -1.5969312 4.5022264 -4.8781996 -2.0184088 -3.8752031 3.188937 8.289359 -0.88457644 -0.9701309 -5.2060523 1.7674656 -1.2080007 0.2662173 6.702649 4.935822 -2.7013745 7.1602726 -1.4280268 3.111501 3.1104953 -1.2225178 1.949828 -1.7409201 0.6534381 5.9590287 -4.4991693 -2.4616244 6.2543 -1.1275299 -3.2363446 1.4205751 6.736546 1.5351093 -4.3947177 -2.0300498 3.4749324 -5.3987465 -0.5481507 3.8426726 -4.7493706 -4.102826 8.644173 3.515154 4.661493 -3.4023507 -1.4651991 2.884804 5.108863 2.7394278 -5.3576107 4.7919245 -4.9573693 9.517319 -6.690892 1.5937473 1.1670442 0.37319034 -0.5010014 -3.0756361 2.7894678 -2.0363357 1.4577491 -1.7206671 -3.0589418 0.65921736 -6.68353 -8.0937605 -0.23809773 8.501364 2.7622511 -2.7745805 -4.956035 -2.9092026 5.238728 -4.7929196 -0.46589074 0.67260724 -0.84605217 7.8585205 -5.2910933 2.3116403 1.12611 5.693901 4.545793 4.120278 0.68027544 -4.319003 -1.6395411 7.1562653 -10.738816 10.776032 3.5587587 -5.2954183 6.6538367 5.846536 2.4735513 -8.174326 4.740894 11.116287 2.4991035 4.390576 3.730281 4.126848 8.458534 -2.3182337 -1.4407674 -1.3580277 3.2948236 4.0623627 -1.6848971 -4.0286307 5.6143017 -6.477 1.7888302 2.0299313 -1.3718983 -8.592512 1.4324678 -0.98246604 -2.1212473 8.479217 3.6927695 5.3383245 -5.1301193 -8.410386 1.0681467 -5.2373376 -3.3084161 -0.9481616 -1.7615633 8.99007 4.429725 -6.518039 -1.7837543 -0.13103805 5.114717 2.5544372 1.176355 -2.1292179 -2.1353087 0.13509628 6.7028546 -0.5413662 2.3642592 -0.14592618 3.2306125 -6.4779606 -2.329602 3.1331599 -3.3512635 -2.537915 0.2705666 2.6808708 3.0060158 3.724347 4.787097 0.9030654 0.33828655 -0.08871099 2.3707595 3.129593 1.4682072 2.675315 4.9215746 1.9064463 -5.2080135 2.5717983 6.364974 2.7606938 2.3700929 0.26768258 -3.1480405 0.88156843 2.5126648 1.9767878 1.1784656 0.44460186 -5.1301603 -0.38475448 2.7774765 -0.13420671 -3.117143 -2.357691 -5.608867 3.1022289 -6.7801604 -1.929672 1.8749412 -3.726704 -5.952853 -4.844933 -1.0756825 -0.20769428 1.1784034 2.3005548 0.324632 5.57569 -1.3761175 -1.3099271 0.5873511 5.9920883 0.77822465 -2.3726969 -6.7013025 -4.2951202 -4.889661 -5.3837595 1.3141018 -0.34546804 -0.73860234 0.91421276 1.2015625 -2.035144 -6.3750644 4.678725 4.2661166 -2.7724588 5.3848805 2.5992584 3.8813717 7.0654273 -6.434449 -3.3067214 -0.46117163 -5.130707 -0.09194201 -4.965086 -1.1253588 -6.018342 -1.9567177 1.1453451 -4.566824 3.9083354 2.650239 -1.4394543 -1.4797525 -2.555163 0.67831546 5.063694 -1.3628887 0.5427881 -2.4455526 -0.070379734 -2.4994814 -6.935381 -3.5498576 0.9327385 3.7773404 3.4203424 -7.495145 -7.274197 -1.583502 8.057243 3.5425901 -3.1915462 -2.9818769 11.03587 -0.7611756 -1.6522434 -9.701972 4.7773447 -4.8414464 -1.5413308 7.2764025	Monacolin L is a polyketide that is 1-ethyl-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalene in which one of the methyl hydrogens from the ethyl group is replaced by a 4-hydroxy-6-ketopyran-2-yl group. It has a role as an anticholesteremic drug, an Aspergillus metabolite and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a polyketide, a secondary alcohol, a member of 2-pyranones and a member of hexahydronaphthalenes.
71306330	-3.3414326 10.614794 4.1502905 -4.2717338 -4.5744143 -28.581701 1.8877538 0.6075048 16.853294 11.315787 1.0670905 -7.1523237 -12.029065 18.94219 10.555803 -4.3109565 16.165253 -12.882131 -45.347923 12.931961 -9.71379 -26.041021 -16.495304 -11.675191 -19.97341 2.0622103 3.1244247 19.62969 0.99241966 -11.515922 2.3473473 -0.57476914 4.851937 15.409162 34.374565 1.3200378 -4.8889666 17.849958 0.849982 -0.9825031 -13.687211 2.7891703 -3.594113 -4.032011 -7.0420427 -1.2980858 -1.3512284 8.03549 0.5151339 34.584465 14.025144 -6.706899 19.892258 2.4451122 27.242247 3.9258962 -8.7860365 13.491153 -5.66031 -4.3192215 8.76302 -13.8207855 0.4957513 17.159 -9.57216 1.0118273 7.477081 4.882953 5.0432587 -13.714906 2.9600759 8.590062 -23.017014 11.302155 0.045735143 -8.053031 -30.0253 20.23614 1.7500737 2.8817928 -19.791357 -7.839618 -6.192299 8.443151 9.343701 -3.8330212 13.45071 -0.021466166 13.737209 -7.3428373 -4.906264 0.610579 4.800336 4.5241446 -2.8872154 -7.151725 14.84595 5.238549 6.661925 -6.2959824 17.63245 -3.4008143 -20.989792 -1.2986213 12.136602 11.309661 -1.605603 0.9083432 4.667526 9.561685 -13.401346 9.866184 -0.814005 -5.91315 17.230043 -16.252718 -8.431086 8.957902 19.78537 15.682302 17.596655 5.8361297 -9.242773 -4.5353007 7.917156 -39.288185 28.12378 14.040987 -22.737179 17.042065 1.3238951 0.0704584 -24.386404 26.271582 36.47563 6.36309 6.557886 -2.0302095 29.359476 25.412758 -17.6847 -1.1812288 3.8029997 8.776503 33.933796 -21.019405 -14.343787 24.745708 -28.623903 4.582957 9.04557 4.2411613 -22.087677 12.546502 1.3420714 7.573455 26.456156 20.22321 36.02351 -11.485926 -32.02679 7.2287087 -11.597905 -5.650418 6.954359 -0.9950686 41.633904 19.192226 -18.102781 -0.5212282 15.843081 25.034966 7.125993 -0.85930943 -6.687532 -1.2520591 22.21027 20.557196 -6.554057 -3.1327896 -15.711722 2.136168 -17.87141 -0.77291524 5.858882 -6.639209 -1.3078761 -11.101958 4.4388814 -1.6785089 10.162506 14.817607 6.2189317 7.439147 6.5246353 11.650553 6.0596123 -0.3835401 5.855338 7.010101 1.5060806 -0.1273061 11.766069 22.48322 5.1008096 -2.7058752 -4.903782 -2.8743634 0.678592 10.053232 0.9021163 -1.6541804 -12.451199 -11.773575 -5.98166 12.022708 1.4778738 1.174593 10.175326 -8.860399 -2.888101 1.9266192 -2.1919117 15.124684 -13.661572 -11.730297 -17.978584 4.4216065 9.218508 6.948322 1.8916728 5.011904 5.918732 -1.8909736 -2.80332 1.8442973 19.50297 -4.4541273 -22.863962 -15.507146 -6.6573367 -0.4152229 -0.9694235 -5.859314 11.965942 8.220279 2.8055952 -11.858607 -5.528409 -2.257646 6.13772 6.774021 -7.8574615 12.432852 11.282809 12.493337 3.5183806 -25.379158 -10.841371 7.15607 -14.938583 -8.415416 -1.5941753 -4.4207993 1.5455623 -0.9251628 14.1773205 7.659812 16.388147 -1.8706639 -2.6025872 -4.149325 3.0420902 3.4750159 21.398033 20.917118 -3.7335813 -5.5426254 12.261576 7.609688 -9.130193 -1.2556708 -3.8762488 0.28598922 15.062691 -12.891304 -12.83615 -10.731054 24.439453 11.180508 8.402216 -5.8926415 30.00663 -2.2058392 3.8138595 -23.685017 -2.1257036 -2.373604 10.94517 6.091484	Nerolidol glycoside is a tetrasaccharide derivative of nerolidol isolated from Eriobotrya japonica, and has been shown to exhibit hypoglycemic activity. It has a role as a metabolite and a hypoglycemic agent. It is a farnesane sesquiterpenoid and a tetrasaccharide derivative. It derives from a nerolidol.
440259	-0.96581066 2.671135 -1.27343 -2.7125874 -1.2454326 -4.610156 -0.063523814 2.3650837 -2.1080127 1.1182046 1.9393128 -3.8898985 1.0996017 -3.1046274 -1.1626652 -1.7612865 -0.19350411 -0.67609197 -5.8104987 3.0364249 -2.9211228 -4.3495092 -1.5023401 -4.7875776 -1.4258666 1.265436 2.4095871 1.411197 -2.4778695 -4.215809 -0.66722643 -1.5607189 1.5598271 4.240574 1.1709133 3.7056181 -0.652652 3.0982635 1.4834338 5.3606887 -2.8352635 1.1941538 -1.1836461 -0.7982262 -3.754109 0.47614497 -0.04429742 0.65802014 -2.4906318 2.830069 3.4504616 1.7726583 -0.0028247647 2.2398946 2.7832353 0.86484355 1.1543953 0.6705439 0.39548758 -2.0548725 -0.20885421 -2.2479439 2.7933414 2.8415625 -3.6598105 2.6759179 2.9757004 1.3793927 0.34470397 1.8576026 2.573864 3.7388756 -4.5011706 -0.039431028 -2.267696 -1.3101215 -3.003755 -0.20621516 0.83238596 3.8389983 -3.7752237 -3.1434734 -1.2038882 2.9198618 2.924563 -3.1277823 -1.6832609 2.4744227 2.288751 0.18705066 -1.1960131 0.07197972 -0.3947079 4.303972 -0.9312469 1.0874653 1.5581931 -2.2019703 -2.4548666 0.06604697 3.0256119 -0.14818093 -2.8097527 -2.3201694 -0.3199758 -1.8373146 -2.0041933 -0.17621806 -1.2088312 2.0857716 -0.6823983 -2.1799712 -3.3542361 0.11247194 0.575079 -0.80094033 1.8795004 2.8170726 0.28542975 2.7411597 -0.22719514 -0.6651711 -2.6868775 -1.2829221 0.26150727 -1.5924847 4.921399 3.9535174 -1.620864 0.97891104 3.8973272 0.9759819 -3.670156 3.2722163 3.9294918 -0.42527145 -1.5227126 0.034258783 7.3138433 0.44610488 -0.3496703 -0.8885004 -0.29987788 3.0415452 5.2627115 -5.873974 -2.5022233 3.3982985 -1.8886962 1.2442598 1.1681602 -0.69974476 -2.670768 1.5209295 0.8541915 1.1039078 5.501581 2.3011975 2.5879054 -1.4131862 -4.748068 -0.081340715 -1.2936004 -2.3494256 0.8179401 -4.1168036 6.6456804 3.0343535 -2.7459888 -0.669222 -1.2252673 1.6254661 2.6839328 -0.22107215 -0.015837632 -0.8196529 6.1515017 3.8677492 -3.401864 -4.474818 2.9905872 -2.333955 -4.406803 1.3022487 2.6944683 2.1242461 -2.2481296 -0.5682633 1.5905452 0.9659815 3.667405 2.6802018 2.8511384 -2.295123 -1.78317 1.387379 2.5734966 1.4086274 1.2482383 -1.7351347 -4.415578 -1.1698282 0.6659883 2.5849383 -1.2136507 -1.3970741 2.4177 0.5696039 2.5419567 2.3542285 1.3759472 0.96735966 0.73189294 -0.4303403 3.5570285 1.062247 -3.714891 -0.7557954 3.4253726 0.6572374 -0.2390643 2.6494305 -3.2951684 2.8669038 -5.3973985 0.8977163 -1.693067 2.2992384 -3.235807 2.2528536 -0.16941893 3.2215877 -3.9441063 -1.8967752 0.6344751 1.1723968 1.6509775 -0.82780784 -1.551553 -1.0476512 1.3603606 1.2074082 -0.1729155 -0.34692246 0.43242076 -3.43579 -0.99953586 -1.0747625 -2.252276 0.8069066 4.342273 1.5207996 -1.1129314 1.8363667 -2.5747893 0.40384373 2.9124544 -2.385449 1.5342734 -0.101478964 0.019611647 -4.1845646 -0.32608223 -1.3399695 0.013924614 0.4639957 3.4746625 1.644966 2.7259576 -2.2898984 -1.7393084 0.7809882 2.0432875 2.4493883 2.9090967 -1.2198464 -1.8303719 -0.69506663 -1.1701607 -0.37004936 -3.5703917 -0.37586275 1.2822553 -0.059028357 2.8496325 -1.5470504 0.8543473 1.3489295 2.008193 -0.8091629 5.7169657 -3.0642817 2.214125 -1.7317355 -1.0068841 -3.6411598 1.0708733 0.6761894 3.2038133 2.2389483	N(3)-oxalyl-L-2,3-diaminopropionic acid is an N(beta)-acyl-L-2,3-diaminopropionic acid in which the acyl group is oxalyl. It derives from a propionic acid. It is a conjugate acid of a N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-).
45266755	6.111466 18.02766 5.17856 -1.3869779 5.5988445 -25.1399 -3.2722352 11.53587 13.917782 8.129365 9.169022 -12.341778 -8.303042 13.418264 6.667898 -6.084274 3.1513145 -3.4090202 -28.462069 11.700917 -14.8305855 -14.81804 -18.984592 -5.5544834 -15.46132 3.171591 -2.9133728 9.862967 -1.3080976 -11.31065 0.81970274 1.0359285 3.467908 8.027301 20.646526 0.81094205 1.4738663 12.538148 2.3587077 -4.2067986 -14.383106 4.0999093 -3.9729586 -5.005535 -9.64096 2.365468 5.6710677 0.98897153 -1.2965577 8.384212 16.970304 -5.696762 11.181592 5.9725146 16.702885 -4.82075 -2.814769 -1.3617039 -11.183104 -7.384661 4.842097 -7.8852863 4.121182 6.6290345 -4.380913 0.47260284 4.434303 2.2508345 3.7211578 -2.9703138 1.0837688 4.488286 -14.638652 4.6568213 -0.6159095 0.37350574 -18.217674 11.447683 2.1232808 4.190431 -4.601491 -9.938015 -1.8313574 2.492865 -0.80849946 0.26992604 15.704773 5.923512 9.71736 -7.6734395 -3.349555 -2.9513423 3.3581507 -2.38774 -7.5394645 -0.9760573 14.501876 -0.7671181 4.0860934 -2.2365415 9.019232 3.9654539 -14.255386 -0.17214087 3.2378385 -1.6409512 5.012044 -2.7393997 6.4340563 12.111858 -12.628214 0.19644995 -1.5761014 -2.9332037 20.229473 -2.4255543 -2.7035372 -1.3334274 16.787928 7.7864757 17.585564 -1.7926432 -25.61388 -0.13566262 10.371219 -20.171167 24.577837 12.156686 -5.2694917 14.051066 3.983383 3.9668393 -15.0646105 16.244282 26.289988 4.7639613 12.374371 -2.9966085 18.210278 15.540295 0.35498375 -3.296392 2.9603207 9.374989 24.063847 -10.577001 -3.9601624 24.137302 -18.025742 2.433238 15.449615 3.6683767 -21.148613 -2.5027096 -1.9240295 6.9633474 18.543966 15.859146 17.688717 -6.7158628 -10.624204 2.261518 -18.079361 -4.5038447 6.412884 -11.76246 29.767063 7.1418924 -12.358473 -1.6967098 9.3389435 8.083251 12.853714 -8.655417 -0.22676405 -2.993235 14.16771 5.240413 9.57137 1.7499254 -7.432299 2.7775025 -5.8124123 -6.523315 7.070635 -4.1262045 2.5350955 -6.298233 1.1027422 -5.2379494 12.530004 7.660521 1.5274433 1.9610926 -6.9597225 4.432068 -0.2773837 -5.6019144 -5.188506 -1.1012785 -4.6077695 -7.0983186 9.930402 16.214415 8.01993 5.161824 -0.30454424 -3.9375472 9.365895 13.618449 2.2093344 0.46476766 -5.6372395 6.001362 -6.2705884 9.37212 2.458941 7.1366515 9.357058 -3.8560405 -4.156901 -15.317409 -4.964031 5.9325905 -7.082562 -13.866112 -5.1499133 -5.1915903 4.966979 -3.787199 -1.9976883 9.427443 1.5699261 -0.028068006 -1.3093594 0.27896783 15.8709755 -4.180186 -5.682142 -5.825033 1.8359158 -6.017324 -4.3998175 -4.314716 12.559001 0.6215544 1.4143589 -5.5244684 0.43763268 -4.442373 6.130022 5.586402 3.186247 1.1444445 3.8355098 12.674214 -2.5878427 -19.469135 -6.748565 -1.5974593 -5.4240336 -3.5135753 2.772793 1.0043266 4.840861 -5.6945424 2.4955301 3.41368 4.00961 -0.8733671 1.2066269 7.4187937 9.370333 -5.7936654 21.328316 9.49119 4.1108947 -13.544652 2.1737878 7.2831264 8.009989 -10.066893 -5.5664 -1.1955849 8.384177 -13.248037 -1.7015773 -10.349314 5.738126 -3.9426517 8.123738 -1.4391766 13.177852 -6.3864064 5.276696 -10.706218 -7.238684 3.629585 3.7257633 6.57564	ADP-D-ribose 1''-phosphate(4-) is tetraanion of ADP-D-ribose 1''-phosphate arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of an ADP-D-ribose 1''-phosphate.
17676	2.9556239 9.946498 -2.5253773 -4.8432126 1.5434139 -5.4244084 -12.469524 5.2865233 -7.771018 5.660821 7.1362247 -9.604091 -2.6304853 10.456946 1.8519183 -2.568969 6.792728 3.5699782 -6.616043 4.9716287 -4.785596 1.3507924 -7.093126 -11.138712 1.1204057 0.90936875 0.48731536 11.976617 -6.303655 -7.46267 -1.4883497 -1.2479717 0.490797 4.929966 0.47773206 2.4650047 2.8997042 6.5374804 -4.471934 -1.1755655 -5.2779675 -2.1308815 7.5147924 -1.7173694 -3.8664427 1.1022172 7.918868 -6.1915646 0.5071873 -1.262414 5.719455 -0.29733336 4.4264655 -0.48815587 -6.2181435 -1.404315 -3.8287454 -5.294133 -5.335408 -2.9667366 2.5294428 -1.9375868 -1.8813051 5.986872 -1.3610616 1.9802834 -2.637803 -2.7600796 -1.0584635 2.6269925 1.9976826 0.5404123 -1.9972433 -0.19091396 -2.3212667 -3.699152 -0.92476296 10.993785 9.92735 8.358772 0.33738777 -6.2031665 1.1900746 4.287924 0.602657 -3.5514247 3.8325617 0.50511867 13.302317 -4.7844234 -2.273085 -4.048017 -0.974234 0.54357064 -3.6824055 5.0829697 -4.9412837 -0.36288422 -6.468902 4.745219 -2.3441756 -5.7793655 -7.4925785 -1.0272156 -0.54480207 4.4103603 0.90865815 -4.187949 0.4013733 6.8448653 -2.3633962 -2.6569784 -7.6571875 -4.3768964 10.5569725 -5.5881977 0.05349183 4.1356 0.72436583 10.18507 1.480814 -1.2547791 -6.028409 3.2919834 7.487229 -11.049865 9.742936 9.391539 3.487163 6.5456977 7.2507663 -3.2651465 -13.61855 6.8939085 8.933852 2.7959256 -0.8732013 -1.8753364 4.4628334 5.366577 -6.452004 2.3322146 5.165101 4.2415185 11.953748 -6.5963807 -5.7960706 8.453829 -7.2774177 3.7636507 9.313827 -6.5113616 -7.3309665 0.24912177 -3.35851 -0.78041446 2.669282 3.7941976 6.9489293 -5.172332 -3.6558807 -2.0617552 -12.423049 -5.7051163 2.438242 -5.260772 13.390962 6.350697 -3.057951 -0.72430515 -0.59793234 -0.6768347 7.6814337 -0.9818735 2.7439191 -3.1381385 5.1920147 4.447094 -11.223136 -0.9928823 8.779197 1.2526793 -6.5060062 -2.1507769 4.4552774 0.5533765 -4.7953024 6.807433 -3.5016558 1.9666618 12.426591 -1.3574854 1.3716046 -0.19012214 -6.5082436 -0.7849105 0.7384219 0.15260974 0.66694176 2.4842796 4.5930557 -9.891533 0.31110072 1.2302115 3.845671 2.6927464 2.509087 -4.9540176 3.4097266 3.8448536 0.92307544 5.122627 3.5874503 1.2439615 6.487917 -0.35027945 -1.5698823 -1.6333714 -3.650425 -1.8865192 7.074276 -8.36595 -8.312117 -7.410476 -10.513055 -1.2145755 3.1563933 -3.8936455 2.2887068 -0.97239983 2.8813562 5.631481 2.7132268 -2.1383672 -0.9746702 1.041584 -1.8009353 2.0636346 -0.75214314 -1.6263411 2.167011 -10.524531 -8.000526 -0.28128156 -3.0966473 -1.9077477 6.0828514 2.7125661 -7.331592 5.1051974 9.607255 9.445981 8.627939 -1.6073824 -5.813025 -0.60905814 5.077069 -4.940164 -2.6486204 -11.636773 0.5524563 -4.76007 -6.7855763 3.8826418 -5.4057584 -0.6697047 -3.054751 -0.660462 4.163351 4.413722 -1.2421594 -3.0575144 -0.3118407 9.888874 13.646179 -3.656086 -2.589014 2.24858 -5.834807 -2.779624 -12.168183 -4.758681 -6.4546585 2.1583521 5.0365744 -3.3660975 4.676098 -0.65983474 4.7481704 0.7987913 1.8689718 1.3923179 11.297029 -4.4366293 4.442842 -8.003446 2.0494077 1.8752981 2.7438197 4.52853	Acetophenazine is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the nitogen atom and an acetyl group at position 2. It has a role as a phenothiazine antipsychotic drug. It is a member of phenothiazines, a N-alkylpiperazine and a N-(2-hydroxyethyl)piperazine. It derives from a 10H-phenothiazine.
101941854	8.983708 7.8760514 0.98203665 -10.713465 -4.1353326 -4.775459 -9.378381 5.001636 -8.941725 9.458037 17.329346 -11.164622 7.843237 6.1588197 2.7184405 -8.186202 8.053006 3.6266708 -14.493608 1.0872687 -3.148522 -8.004911 -3.0608277 -13.316791 -8.112172 4.749688 5.5278764 20.261847 -6.7413974 -11.001544 0.16012825 -1.8188024 -2.4606571 6.779776 15.463937 6.5579014 -0.011772543 9.637804 -0.48417342 5.2702913 -0.71068037 -4.7452636 5.1235747 -7.226507 -7.0130134 2.323548 -1.2667123 -0.3420674 -1.1795939 3.3016777 11.7414 0.71714944 3.6038578 6.919723 2.96927 -2.3832202 -1.4654856 0.96698 0.44655886 -3.157588 2.9943025 -8.279669 -2.3528666 15.617649 1.715066 2.9105287 1.2695117 1.0015963 7.0000772 -6.8147683 4.248828 -1.370897 -12.442498 1.7918384 -3.0285368 -2.017145 -6.973287 12.019412 6.6227493 4.8977294 -8.544547 -2.1372902 -0.7384178 12.28338 2.5025377 -1.7453127 -2.1780078 -3.0942607 16.736082 -7.9490523 2.7038991 4.026392 7.3294783 2.378917 -0.29478198 2.3196507 2.6854863 -0.31687972 0.73228276 5.201386 7.3308625 -5.4719076 -8.050674 -1.1414542 -7.258819 8.159015 -1.1928295 -4.1281705 3.5084603 9.417079 -5.8289943 7.288197 -12.616295 -7.467749 2.5195072 -4.7960663 -4.0142713 5.955535 7.558573 15.340887 12.432519 1.7292151 2.3952496 -1.0237257 8.061409 -20.885628 11.866126 9.955545 0.3699426 10.94881 9.006452 -5.9600997 -12.3873825 6.129833 10.6833725 -0.90031743 3.2529914 2.4095325 19.628204 8.9649725 -6.645476 1.4196808 -0.67413443 7.1155562 10.183744 -24.42096 -9.670792 11.781423 -8.875695 -1.3953451 -4.202718 -0.93769294 -12.647868 6.026285 1.5939136 -2.3360653 2.9803 13.2593 17.877708 -6.4212556 -12.441812 6.6808147 -5.431005 -9.409346 5.005195 2.285657 6.381328 14.584955 -7.329572 3.966786 3.773773 14.651089 -2.7632694 5.189146 -6.237224 -0.9891267 12.025718 8.234411 -10.236145 -8.141366 2.559879 0.6418908 -11.06164 -0.42234454 6.251184 2.299924 -9.026831 3.0384758 0.12248531 6.0679345 5.4192266 14.949144 3.2594974 -4.320724 4.756934 3.4067888 8.736467 0.2823605 7.264064 5.321088 -0.6714793 1.0000772 3.746112 6.9077864 -0.7905613 -5.3445663 4.590697 -4.347022 4.0696836 0.24457188 -4.7524185 2.3665845 6.861043 -9.321285 5.5287175 -2.9318447 -2.2833526 -5.9463763 7.5200405 0.38832992 1.2965153 7.5556526 -10.630608 3.8701575 -16.20144 4.028386 -3.1221895 0.8724548 -3.2884684 7.8734636 0.21315138 4.787325 -2.0333083 -9.159727 1.8541151 -0.8444574 6.8138857 -4.2875056 -6.1627936 -7.8270845 -4.079947 -1.3605158 0.037470967 -3.7597926 -1.5804722 5.6526256 1.2684677 1.8560406 -6.2158227 7.3943267 4.823511 1.7956901 -0.20489615 0.3907417 0.9691467 -2.945682 8.716408 -5.9254675 -4.755712 -7.5506787 -1.5941287 -6.918394 -7.2035584 -4.1980104 -1.1446676 3.5850432 4.9231863 -2.6826894 8.548088 -2.8943439 -5.431236 -5.790562 2.7508624 7.965169 -2.4162974 8.282013 -3.6078131 2.3949604 6.350615 -4.92706 -14.306013 5.267338 -5.702947 -1.1897315 6.4725957 3.2483845 -1.1753976 -0.54469943 9.584776 10.149188 9.048815 4.5770025 7.4046745 3.1551137 -0.003322497 -10.133248 4.034773 1.4795169 3.6398606 7.0636888	11-cis-retinyl tetradecanoate is a retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 11-cis-retinol. It is a tetradecanoate ester and a retinyl ester. It derives from an 11-cis-retinol.
19861	2.891583 8.3469 -4.6638346 -2.9444275 -1.1073558 -4.6423187 -9.921185 2.0343466 -3.5662014 2.6855288 5.120678 -5.5175076 0.26317537 12.237338 3.0355868 -0.77566534 6.073582 2.44078 -4.5573535 5.821144 -6.3221397 1.8132287 -4.972171 -4.750757 -0.6323749 -0.93337125 -2.788278 10.320737 -1.5919087 -3.1748405 0.6764833 0.06865713 2.761698 3.2113545 2.622548 1.6742378 3.9818697 1.4276428 -1.120354 -1.7360547 -4.247485 0.84158397 5.379956 -3.5119717 -0.7880319 -3.9541304 8.034148 -6.516683 -1.1099216 0.35644248 4.5584598 -1.5878037 1.8881289 1.4261672 -4.3549595 1.3784882 -2.6815329 -2.875022 -5.0790567 -0.15320602 0.17932937 -0.9402635 -3.7212188 1.838407 -0.39184317 1.6702816 -2.431091 1.4947814 -2.5323768 3.2706032 -1.0592095 2.8242807 -0.05877267 -3.3357246 2.0940201 -1.9335902 -2.5765114 9.457098 8.562191 7.9755335 0.8393467 -3.3026707 0.55240524 4.271204 -0.2610967 -3.687704 2.675495 -5.7668552 12.867724 -6.751352 -0.44393483 -7.174164 -3.5821967 -0.8686003 -2.1039448 5.1568856 -4.6035137 0.13802883 -6.3475504 0.5051186 -2.3575914 -9.0536375 -6.268521 -2.4541578 5.1969094 1.4467037 -1.3163186 -5.145707 -2.1153624 3.4505014 -1.7953669 -3.087964 -1.4113194 -2.7678802 9.72076 -4.998182 1.45347 1.1919764 4.458065 6.321456 0.7708876 -0.10847333 -4.710476 1.3393555 10.128043 -7.3732924 7.2203717 5.709014 1.0987688 4.328144 5.036129 1.6480438 -10.998625 1.9134405 8.765276 4.5490665 0.4175045 -2.1389046 1.209705 6.932521 -3.641144 0.5441272 0.46860105 5.501406 3.4745378 -3.255213 -4.7078047 2.3506143 -5.082855 2.276534 5.5657334 -6.5663652 -10.837931 1.5748938 -2.5460975 -3.6715252 2.6903942 0.34819078 0.8625219 -6.8285694 -0.72178197 -0.62572384 -8.737291 -2.93325 -0.64327747 -5.3554835 7.9039054 2.245197 -0.14281875 -3.2408931 -3.647065 -3.165251 5.503357 -0.7437482 1.1670564 -3.2728577 -2.1736732 1.1544126 -4.597372 3.1371467 7.7041283 0.58858234 -4.0385804 -1.8880866 5.337167 -1.5827326 -4.690906 5.066522 -4.7031956 1.8060235 8.300397 -2.133143 2.3609295 -3.637211 -6.0141444 -2.3341029 3.146846 -1.8815149 -0.37409624 1.0738192 7.4009843 -7.8813357 3.0695748 1.9676145 3.151349 5.963462 2.3640988 -3.4594233 3.8976016 4.341284 0.2071636 5.818918 2.0188107 4.046287 5.988236 1.8902876 0.87017745 -0.6406776 -4.2031 -0.29131997 6.3205447 -11.375672 -5.045362 -4.8733997 -5.21106 -1.6678824 6.155298 -5.0248814 1.6809018 -4.069965 1.2347627 4.024402 5.7895403 -2.5011666 0.7577578 2.1039321 -2.443695 1.426157 2.4527674 -2.0203273 -2.9610574 -10.2292385 -8.189151 1.5485823 -4.103669 -3.0368693 5.481719 2.4272652 -3.917092 -0.675067 2.9299185 6.592871 7.1730256 -2.58368 -4.426651 1.4208966 5.50666 -4.491397 1.5526929 -7.001759 -4.3751326 -0.97839856 -6.674698 4.0760345 -10.252455 -3.9277275 -3.6616926 0.46352503 2.0239468 5.905835 1.6126251 -1.2899969 0.29156908 11.359181 10.100561 -7.079963 2.0768356 2.185447 -5.9025717 -4.813211 -10.439794 -6.485668 -5.7072983 6.503042 2.5568202 -6.3703938 0.8727989 -1.3207599 4.2239604 -0.6941736 0.19301975 0.57822317 7.2627335 -2.1712809 1.0851191 -6.94565 2.1141963 -0.14479326 -1.6589662 5.111798	Azatadine is a benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a benzocycloheptapyridine and a tertiary amine.
25429	-0.9322467 4.0938363 -1.1873342 -2.8782012 1.0118406 -4.1349506 -3.772494 0.6871295 -2.2245042 0.50197166 3.6767988 -2.8912747 2.0715992 4.2072234 1.7770584 -2.4012787 1.5264302 0.5524882 -5.457949 4.297056 -2.3541517 -0.48672712 0.43766275 -3.6303368 -2.0374706 -2.3444698 0.22469074 3.2635937 -1.1818149 -2.9282665 -0.7549286 -0.39182553 1.3044573 3.9329243 1.0985693 3.6994963 1.1365016 2.1734142 1.5999036 0.24782631 0.24881892 2.8981967 -0.3272995 -2.1964877 -1.2360531 -2.6356664 4.004599 -1.7494389 0.1938574 2.398948 4.3453937 0.019507468 1.2302566 2.6558518 -0.38873154 -1.1989725 0.12769438 -2.7793293 -3.7561035 -0.3950106 -1.0152243 0.61067456 0.35879478 2.2242494 -1.8651679 1.2345906 -1.4373912 1.269279 0.0183876 1.3335539 -0.12015936 2.5635028 -3.1308177 -0.19706173 -2.1628454 0.4091721 -4.092912 3.6350405 2.6027117 5.6372275 -0.26100922 -3.0297208 0.55325425 1.874323 -1.4630493 -0.54618716 -0.29013225 -0.7275121 3.4211445 -1.2166885 -2.7128277 -2.3188927 -0.14591931 2.9806652 1.3389629 1.6988177 -0.08003674 -0.6561477 -2.7959404 0.12794223 -1.5761864 -2.579439 -3.257112 -2.382612 2.216619 -0.06669566 0.89572096 -4.419599 -0.5152226 3.0326414 -2.0187387 -3.954485 -4.439046 -0.7858281 4.2471256 -2.6815705 3.223454 1.4815302 0.42420462 3.0070457 2.3319418 -1.4523313 -4.365145 -1.6944962 6.5574594 -4.2568316 5.7798038 2.107332 0.69693434 2.0498464 3.9604912 -0.41634876 -6.1888804 3.6996098 4.351484 1.6712995 -1.8699703 -2.6888177 2.73984 4.610614 -1.5863743 -2.2219925 -0.8232316 2.7571163 6.085523 -3.1186328 -1.5400327 2.0499892 -4.7418513 1.6985314 4.4480824 -0.5345359 -8.16408 1.5980842 -0.6730939 -1.084657 2.0094485 0.23294316 2.053217 -6.252717 -2.1901157 -0.7311365 -3.9303052 -2.4296591 2.9201746 -3.6456 6.8977695 3.4951434 -2.4859114 -1.2060442 -0.6145395 -1.2644454 3.6023035 -0.4803854 3.1456196 -2.5157373 3.0867238 0.91607744 -2.3255067 -0.3066466 5.04647 -0.91583765 -0.56521225 1.0733802 3.8623457 -1.3469664 -5.27359 2.7983458 -0.98811775 -0.2809094 6.0923953 -1.4391849 -0.5722579 -3.4669716 -2.9009347 -0.9604698 3.1043897 -1.1047144 -0.07805298 -1.2936543 0.81457365 -4.7870502 2.0035367 2.6585388 -0.43086055 1.3360797 1.153041 0.57167464 4.570261 2.8490908 -0.73847955 4.7918878 1.4176408 1.9514167 4.3959293 2.495697 -2.3949623 2.5452778 -1.1098292 -0.57466644 2.0331695 -5.9115367 -3.8364782 -1.8870144 -5.876379 0.6884724 4.4484396 -2.3692849 0.5840946 -1.8806677 0.3864236 4.783217 -0.5144973 -2.6193454 -1.1080732 1.5723957 0.21050212 0.18125942 0.9235653 0.0486844 2.6831036 -2.6331952 -1.772513 -1.3974177 -0.8474557 -2.058042 2.2768602 -0.18684593 -1.7856874 2.4183543 1.8226001 2.5697472 2.8152566 -1.3271289 -2.5374699 1.1016241 2.1078033 -3.1406786 1.0189214 -3.2959542 -0.9319463 -1.8558669 -5.0109572 2.597317 -3.8183544 0.4602586 -2.1825392 1.4825894 1.3791773 1.5331289 0.8915153 -0.5045489 2.0852172 4.651537 5.8540015 -3.729722 3.0949795 1.9491389 0.6275729 -0.97624063 -4.767375 -3.8865933 -3.1463604 4.2154355 2.5027494 -1.0471394 3.1160688 -1.0051014 2.7878957 -3.1450858 2.0753174 0.17418952 4.986923 -2.717295 0.44017994 -2.653856 -0.3495115 1.0378853 0.3015297 2.7955897	Carbendazim is a member of the class of benzimidazoles that is 2-aminobenzimidazole in which the primary amino group is substituted by a methoxycarbonyl group. A fungicide, carbendazim controls Ascomycetes, Fungi Imperfecti, and Basidiomycetes on a wide variety of crops, including bananas, cereals, cotton, fruits, grapes, mushrooms, ornamentals, peanuts, sugarbeet, soybeans, tobacco, and vegetables. It has a role as an antinematodal drug, a metabolite, a microtubule-destabilising agent and an antifungal agrochemical. It is a carbamate ester, a member of benzimidazoles, a benzimidazole fungicide and a benzimidazolylcarbamate fungicide. It derives from a 2-aminobenzimidazole.
71464650	-1.2825685 5.2661815 -0.7800588 -10.697432 -2.4696188 -12.518233 0.58117366 3.751268 -4.555507 0.083174825 3.4858875 -9.981628 -0.16847515 -3.1074657 -2.5076592 -4.982201 -0.8661279 -3.0887349 -10.20273 6.0255036 -9.385899 -7.9717445 -2.3439026 -8.135451 -4.8049784 0.22437188 6.2999225 5.762544 -4.8937416 -9.451839 0.666655 -5.439146 -0.9578546 9.009996 4.522365 6.813418 -1.5444038 5.8024187 -0.42671397 12.386545 -3.731988 1.5383885 -2.6660905 -1.125847 -13.343326 -1.0523319 0.6899742 3.4744706 -2.57168 8.69495 7.9830165 4.526821 0.5677675 6.112549 6.1814857 -0.0588944 6.089154 2.6098878 -0.29406816 -4.539615 0.48334035 -7.061366 9.80173 6.867939 -9.553032 5.9046617 8.693127 5.3742085 0.39235258 0.707803 1.8000957 8.445104 -10.489095 -0.21329221 -5.5045595 -1.5612303 -6.7784405 -1.1422937 1.943667 9.263132 -10.557707 -5.513047 -4.721694 8.514783 7.608854 -7.2218423 -2.0816944 6.076012 7.2921166 0.53166956 -2.8591554 0.14758012 -2.153797 7.0406504 -1.223833 3.9607387 1.1322812 -0.9317498 -6.612546 2.2915077 3.3579068 0.91516954 -5.117751 -6.3162465 -0.4029978 -5.1324043 -6.4569063 1.1161028 -2.893881 6.8081784 -7.6441827 -6.569656 -8.38949 2.0855246 0.35621676 -2.5186694 3.3819273 8.16384 1.9306664 7.305627 2.9966316 -0.7497758 -5.4927893 -1.2582355 3.7530744 -8.069636 13.188834 13.466241 -2.608249 1.8673011 13.162628 1.1878196 -8.922906 8.501751 6.9720087 -3.4171417 -4.3645606 -0.86356413 17.094563 -0.62934375 -2.5208824 -4.450962 0.00047509558 7.1374636 11.628341 -14.334213 -2.982983 5.819342 -6.960928 -0.6852554 1.9314868 -2.7060559 -7.600567 4.9393396 -0.11720613 -0.5816243 8.403839 5.4240346 8.918618 -4.329813 -12.0816345 0.8149315 -3.7703497 -8.333532 1.1259674 -9.333604 15.127634 4.610336 -5.8163176 -0.17124519 -3.5043612 8.030429 4.249169 3.3519578 -1.6989037 -3.968444 15.166183 12.952195 -12.92548 -15.761968 7.8149524 -3.9745286 -6.8603454 5.4350286 7.466042 4.5011983 -5.4427714 2.9033313 5.722554 8.8710985 10.97866 9.295399 4.443415 -6.48251 -2.2526946 0.65906966 6.5542974 4.2937517 2.880225 -2.5433886 -7.25124 -3.7535443 2.1744666 8.047866 -2.4717813 -2.784281 8.032434 3.7951708 7.4623413 5.782053 3.382499 -0.4536089 0.3576193 -1.6778105 4.0757923 3.4806182 -9.521324 -1.1694243 5.829582 1.1840594 -0.51910305 5.3391037 -6.578435 5.3949547 -12.124293 1.7066703 -3.7469926 6.2659683 -8.911871 6.9441314 2.0268376 3.8222737 -10.43218 -4.1678667 4.5250254 2.9096363 6.170276 -0.29579532 -3.6049664 0.13842641 3.397438 3.420914 -0.2762333 -1.4087697 4.569408 -5.605787 -1.9117526 -1.0069486 -7.236539 0.7575047 10.618121 4.590562 -2.7727308 4.9195113 -4.7576447 -0.07079581 10.0182085 -2.3454905 3.3901424 0.40103236 2.6977012 -8.100095 -1.7644252 -0.21812391 1.5634321 2.7876568 5.202564 3.9327 7.188165 -5.352094 -1.9436078 -0.40465307 3.6934407 6.8525805 8.893958 -2.379456 -1.6675736 0.82156277 -4.4770293 -2.6702082 -8.788332 2.5867784 1.2064033 4.284112 8.50669 -0.22530401 0.7878823 2.042623 4.257944 -2.8753595 14.265298 -2.988241 7.265306 -7.6246943 -4.400751 -10.099579 -0.08336708 -0.06019769 6.838991 4.121256	Ala-Leu-Asp-Asp is a tetrapeptide composed of L-alanine, L-leucine, and two L-aspartic acid units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-aspartic acid and a L-leucine.
104809	-2.2917883 6.6611423 -2.2759075 -4.415736 5.058578 -3.5695145 -9.754092 3.0810754 -5.6434455 2.7242436 9.540362 -8.035799 0.5199366 7.391089 4.5575633 -2.1662858 3.211047 1.1306105 -13.973095 5.5967875 -6.7714167 -4.955804 -1.835693 -9.642096 -1.2223636 4.2081156 -0.6057 8.666213 -2.5669398 -5.78325 -1.0179521 -3.172027 5.250066 7.494409 0.18099976 6.3814178 0.4337016 7.2632203 0.9000328 0.29821905 -3.9639966 -1.0282815 -0.61678183 -5.715026 -1.5002679 -2.7940528 8.751208 -6.654134 -0.6470369 5.6872654 5.0766406 0.4793229 6.116934 4.6919637 1.4313185 0.06396247 -2.280473 -2.4938443 -6.2500205 -2.4583068 -1.18752 0.74737155 1.7280674 4.4606485 0.2961299 -1.5846868 0.9274172 2.103105 -2.1912715 3.1123574 1.7535862 2.8968296 -2.2123342 1.4148066 -2.15167 -0.43564078 -2.0725217 7.0591507 9.176691 8.398077 -0.8593054 -5.3511567 -1.2832172 1.1903208 -1.0927137 -0.6561186 -0.81642425 0.31990752 12.026706 -2.4953575 -2.4179823 -4.8169465 0.54075885 2.1839738 1.7380061 2.5347903 -1.3428202 -0.38727534 -4.021247 4.067641 -0.70960015 -2.980174 -7.509781 -2.166657 1.9355226 1.5758667 1.6743085 -4.551737 2.1741152 6.536387 -5.5889935 -4.9721904 -6.6676817 -2.3065293 8.448238 -4.9835296 3.0379817 2.523817 -1.0081333 8.3226 5.1879573 -3.4789338 -7.3358917 -1.1898285 8.654148 -7.988164 7.917606 5.3196855 -0.9047948 5.471571 7.583668 -2.6455588 -9.257329 4.909724 9.166244 3.5291476 -2.9639928 -3.8399942 5.325234 5.8387856 -3.584898 -2.3534775 -0.10500163 4.6867166 7.1502748 -9.768377 -4.413853 4.9920654 -10.204773 2.038642 8.926737 -2.20598 -9.330256 2.6243963 -3.2773001 0.14987896 8.649847 1.270183 1.9190935 -7.9275537 -2.6647387 -2.342191 -8.362656 -5.5134087 9.946049 -5.4919295 9.81731 6.748744 -4.870546 -2.1817422 -1.6049672 -1.6176962 6.6908765 -2.9975774 4.7461233 -4.9932194 5.631904 0.18722744 -9.357103 -3.1440332 8.27954 -0.68373567 -4.235159 -1.7861942 7.7445574 1.7031773 -6.3957825 4.343863 -1.3103132 1.118244 10.142173 -0.13489974 -2.651618 -1.4092923 -6.283318 -1.8549688 2.2730856 -1.6230116 -0.36527067 -3.723781 2.3852837 -10.960103 3.5626252 3.4626245 -0.20695351 -0.120384775 -1.2697742 0.39772642 6.0543256 2.8179324 -5.350447 10.133241 5.2153635 -0.3698756 7.338925 2.7539778 -4.7135086 3.2334735 -1.7826414 -1.7022117 4.972438 -9.622856 -7.917695 -2.6642861 -9.372433 0.27543157 7.18837 -6.209419 3.332694 -3.6405885 -0.024419516 8.591995 0.13066968 -5.0926166 -1.9528198 3.0555434 2.2450843 1.7169946 2.0050955 2.0427067 3.0633364 -5.6363354 -2.1484473 0.9868921 -0.8631387 -2.3881912 7.2178206 0.13761243 -4.520169 3.6454153 4.3998203 4.3526998 7.6299524 -0.31380245 -7.4196305 -3.2635179 5.4682503 -4.7579417 1.1428612 -9.072365 0.66219866 -4.0108933 -6.6565757 5.390754 -5.4004846 0.013317496 -1.44064 0.9652363 3.3471906 3.2265632 1.3129237 -2.2393732 3.4261231 7.8771863 14.169203 -6.1101794 3.076764 4.017686 1.1073023 -0.6090128 -8.432836 -9.83047 -5.101977 5.9465675 6.4103265 -0.800439 5.4549828 -0.7738636 4.0228744 -3.411192 2.82487 2.4543457 6.740088 -3.9755511 4.4756656 -3.7838342 2.3628917 3.283443 0.78861314 3.8822465	Acridine half-mustard dihydrochloride is a hydrochloride salt resulting from the reaction of acridine half-mustard with 2 mol eq. of hydrogen chloride. It has a role as a mutagen. It contains an acridine half-mustard(2+).
129626793	5.6528015 14.87926 1.2419753 -5.278387 1.8557625 -15.16528 -6.6944427 5.3934517 -3.0549297 8.554168 10.3770685 -7.529823 -1.0636866 5.9658484 1.1100106 -2.1808114 6.712504 5.4322352 -19.543476 7.859035 -7.6585197 -8.541561 -7.358442 -11.231606 -9.541788 8.657173 1.7493855 17.400301 -4.688402 -8.2222395 0.14880359 -6.7009068 -2.8097253 9.8404045 18.890272 5.2447305 -2.475326 14.506204 -3.3374214 0.8066448 -3.1221051 -5.7560883 0.4453752 -3.6416504 -14.533161 -2.3911743 -0.3605603 4.143889 -1.3550575 8.202129 9.8533945 0.66462547 10.027985 4.5066047 7.6899533 -6.7619977 0.11161628 0.9758374 -3.2735999 -8.29981 1.8108225 -11.637964 3.4129784 17.628313 0.7045958 -2.9645882 4.306986 0.88334686 7.9182734 -7.6181283 1.8319317 5.096393 -9.499079 6.0321684 0.07811889 2.843901 -10.565065 12.838079 2.604311 4.7579455 -9.189417 -3.1571913 2.2194798 9.76654 2.035099 -3.2258925 5.394299 2.5320215 16.089874 -8.943502 2.0589325 3.6073775 7.4641976 -2.6054158 -5.966977 0.5537965 2.4760098 -2.835497 5.063137 1.177551 8.250325 3.6134257 -8.998177 -4.4402094 -3.3402152 5.458542 -0.5273168 -1.4767168 3.6928864 13.639151 -9.950387 -1.3293717 -10.3320875 -2.5664933 6.5588694 -0.772798 -8.455067 4.3677588 10.097594 9.653973 14.994829 3.8090305 -8.710062 1.0391532 10.107461 -24.672672 17.075518 15.9156475 -7.1137495 13.005084 11.530244 -4.0428667 -8.62417 9.107925 16.27728 -3.6655748 5.5013695 5.492144 17.509916 7.4450336 -3.2563217 -1.0345453 3.7169018 9.393228 15.273128 -14.960353 -5.0412984 18.242542 -14.507664 2.0596552 5.5016723 1.5077609 -13.091666 1.7184021 -4.100302 5.236834 9.3272505 16.229065 20.033222 -5.954416 -17.894602 2.7650511 -8.0283375 -8.32738 6.102336 -2.3142142 14.887884 11.091876 -10.316406 6.5052333 4.0161443 12.031629 0.38338453 0.11730306 -3.2537937 -1.555368 19.365852 9.248483 -7.82649 -7.2623744 -0.17653967 2.2786322 -10.559758 -0.5952275 9.896858 4.984752 -1.4306705 -4.1401954 8.05157 7.3385477 8.31681 15.239304 0.60605234 -3.124258 -0.0398404 8.304292 7.7642446 5.6110744 5.0688405 2.6986444 -4.374011 -0.89657646 6.7471704 6.9167013 9.563455 -3.3774953 -0.26805973 -5.742737 1.5678022 1.5054845 -1.2920027 -0.9812684 1.3869145 -12.776071 -1.1893846 2.498346 -1.9168204 -4.0042114 10.008444 -5.095534 -2.5084026 3.5369482 -4.3034163 8.220208 -18.611324 -2.059027 -13.243928 1.5155356 -4.9413304 6.8170624 6.7604246 2.8963675 -1.8759931 -4.1332707 2.9864635 0.33089828 17.347345 -1.4795784 -11.3528 -7.573617 -0.34865025 -2.7284164 0.18919295 -4.800111 6.713529 2.090919 -1.757656 -3.8764973 -4.096428 5.238701 12.194012 3.0614142 -1.3838806 2.2359533 6.708258 -1.426422 10.173418 -11.1995535 -10.896402 -2.6168687 2.3323953 -6.8337593 -0.66594315 -4.4945116 8.083595 -1.5729005 7.295074 -4.6812334 10.01175 -5.6408753 -7.313942 0.9344706 3.3328109 -2.3794103 10.096532 17.514874 -1.9451841 -8.542264 4.387812 -3.8074925 -4.478708 -0.33131084 -5.056676 -0.107955 10.191455 -0.8246319 -3.7748065 -5.8787327 10.698679 2.9385827 6.7246833 -1.2642962 13.199083 -4.616709 5.1396627 -10.759174 1.2648206 0.5794194 5.0995865 6.990477	2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine, a prostanoid and a lipid hydroperoxide. It derives from a prostaglandin G2. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine zwitterion.
135510645	-1.6039333 8.864648 -2.8280778 -3.793656 2.4635255 -6.189489 -6.9607415 7.2326035 -0.14657742 3.5294392 5.521975 -7.45619 1.2435555 8.830907 2.565466 -3.9745016 0.29406247 0.47857165 -12.402139 3.1244621 -7.1883636 -4.3421755 -5.2095957 -6.924236 -2.736461 -0.008122075 -0.32208103 5.923495 -1.004026 -6.4160676 0.55686796 -1.5090309 3.9658542 5.840216 3.735682 5.8922567 2.1400778 4.117609 2.5411217 -1.4193366 -1.3034011 1.8567718 -1.4096609 -4.019638 -4.692391 -1.7007118 6.565407 -1.0887563 -0.6570618 3.2616472 8.101402 -0.67824394 3.7032397 5.9770346 0.98223233 -4.3189483 0.30450082 -6.4199486 -5.88803 -1.5684217 -0.81802595 0.8353405 1.6334698 -0.17989334 -3.8087869 1.5868742 0.36321712 3.0567927 -1.9366446 2.851989 0.6038789 1.1599292 -6.594226 -2.3241668 -4.292068 1.5648235 -5.546165 4.3829074 6.285461 6.2624297 -0.47216734 -6.831028 2.9215782 2.5641353 -2.4125493 0.24764243 2.006121 1.7568853 4.2411046 -3.7543504 -4.2268925 -4.493633 0.18833606 0.9290375 -0.56262094 0.9950331 1.1755517 -1.738683 -5.42349 0.28882053 -2.211785 -2.8624394 -6.8346276 -1.7242635 4.430977 -1.7949014 3.0218153 -2.399101 0.60954136 4.584291 -4.8016677 -4.3538513 -5.355838 -4.386849 9.28388 -2.9746356 6.793418 2.4390426 4.1181517 7.3757668 5.0259743 -3.9097579 -9.872347 -2.7157795 9.007282 -4.113342 11.537991 4.445335 0.7731916 4.6301746 7.3243184 1.7039428 -10.489318 4.5841184 10.001707 2.7798085 -1.1536655 -4.2817626 7.6797976 8.396629 0.2607205 -4.5719757 0.2375012 7.6873517 8.039709 -4.646235 -2.7640994 6.0693345 -9.967717 0.32787836 8.697585 -1.1236022 -14.795873 0.0014332086 -2.2536821 -2.4008834 7.9296174 0.8230062 2.107471 -8.444563 -0.8997704 -1.6808869 -8.632653 -4.171634 6.1101737 -8.780762 10.649828 4.7536006 -2.5794904 -2.0421193 -1.4733675 -5.7821026 8.627094 -3.877043 4.3380494 -3.4856944 4.1078644 -0.121664226 0.16128007 0.76419777 5.617484 -2.5850108 -0.3842101 -1.8329756 6.7612057 -2.467679 -5.3608303 3.3935366 0.27798963 -1.7606307 12.382535 -0.70883656 -2.9486403 -2.533838 -6.9094095 -1.2898867 -0.9586128 -1.777158 -0.31438434 -3.5281205 1.3600802 -9.620358 2.604305 5.6331124 0.6396081 4.2416053 2.7950077 -3.6689835 9.491015 3.501518 -0.6866029 9.410107 5.0927444 7.3055873 6.4181943 4.7050853 -1.2910361 5.5655856 -1.7716655 -2.5342972 2.3864505 -14.708485 -8.962985 -1.210189 -9.199807 -1.1561384 7.087031 -6.8551435 1.9229227 -5.405601 -3.693259 8.019734 -1.1060684 -3.8772511 -1.573881 1.911776 1.8117726 -0.88278687 5.787817 0.8655955 3.7019422 -7.520212 -4.5664296 -1.1916844 0.48504728 -2.980363 6.0112367 0.9918945 -1.3813993 2.341737 6.0033116 4.1891255 5.647589 1.8564103 -5.189721 2.0866418 3.9064126 -7.1922326 0.6921971 -7.234073 -1.6273906 -4.138912 -6.7617397 5.7529297 -6.573746 0.4466915 -2.205759 2.4979875 1.8817258 3.0644054 1.1759535 3.252708 3.4455786 6.396676 10.703496 -6.0756555 6.5768366 1.7049959 -0.32213825 -0.48406997 -4.2078195 -6.5643177 -1.1208879 5.112275 4.3268948 -4.1393714 2.2064817 -0.9935506 2.269597 -4.8863125 3.2916894 0.6168215 5.9976454 -3.7219136 0.31491026 -4.663367 1.3694601 1.6910614 -1.44676 2.905827	4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate is a pteroate and a member of pteroates. It is a conjugate base of a 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid. It is a tautomer of a 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate.
70679185	5.43146 9.677541 3.1890285 -13.665218 6.4194536 -11.522163 -4.2424555 10.299958 -9.653913 6.3902335 13.59945 -16.096046 2.1332376 0.48296514 -1.1789558 -8.799274 -4.3504896 7.8098774 -21.771978 1.2969205 -12.185071 -11.030654 -3.1922793 -21.213394 -9.486659 14.750053 1.3200377 18.451073 -11.100782 -12.69775 1.9288653 -10.214971 -3.4788349 11.290737 15.949515 12.888926 -8.090933 26.19171 -5.646768 12.070018 -4.639384 -15.812736 -3.7419868 -5.1583467 -21.081476 1.0604774 -0.22986603 3.5691848 -0.884745 9.025985 15.697029 4.3733635 13.155036 7.546334 12.03768 -14.134704 3.3110757 -1.288964 -1.6132352 -9.767976 -1.994309 -20.676022 6.637503 22.508614 8.654854 2.8095825 1.9247873 -2.7464724 6.5141544 -6.8535237 -0.77030766 0.5187198 -11.55835 10.23911 -3.3567686 3.3187385 -8.163144 10.09759 3.2485328 6.825991 -12.445598 -1.9855292 0.010274343 12.583177 2.750378 -2.5342417 8.55747 6.193472 24.206512 -9.059188 0.6515096 9.927972 11.391556 -3.8938448 -2.0662782 2.3304718 5.0528207 1.0646502 8.649645 14.686374 11.009358 9.230506 -7.672533 -1.3696724 -16.492508 6.7428937 0.8762267 0.06479156 8.389196 19.41931 -13.290976 5.3622375 -18.497929 -3.1444774 6.3741293 2.697309 -4.5667505 7.5959907 10.495743 17.850216 23.087471 6.3148046 -14.367465 2.2247958 8.086617 -33.601154 18.652739 24.491177 0.9073354 13.815303 22.017975 -12.903657 -9.447487 8.041703 12.595251 -4.2742004 8.904109 4.114815 27.373798 -0.45105064 -11.682595 2.5446515 1.9487224 10.24134 22.791422 -28.703526 -6.446147 22.158997 -17.40622 0.86684835 6.9086637 -1.4147899 -17.95914 6.063771 -9.676096 6.6393185 7.9567266 20.78287 27.985794 -2.634535 -16.5508 7.992509 -12.321765 -15.086102 15.917312 0.26906264 10.672087 17.714947 -8.976935 12.793861 9.090566 21.339235 -1.4788247 2.017371 -5.251618 -3.3554132 29.896921 11.171757 -21.494926 -26.080051 2.814129 4.439311 -10.126217 -1.6579599 14.261718 9.039141 -6.2626286 2.5386002 8.460875 17.010475 9.034928 25.830503 -4.879168 -4.839099 -0.38813373 1.5735099 1.6857129 12.442175 8.167769 2.6539807 -12.339631 -2.482365 6.455552 6.354173 6.2557564 -10.571154 1.6717927 -0.89967644 4.0169005 2.1995556 -6.808295 -3.3867805 5.9489765 -15.022331 -3.1050472 1.2183723 -10.465634 0.792223 17.643574 -5.997387 -6.420784 10.110769 -9.123428 5.999427 -31.473381 0.53196204 -10.775376 0.08094048 -9.960988 14.25384 2.503614 6.1325154 -10.63046 -9.744305 5.428175 -1.2740997 19.676922 -0.715853 -9.879412 0.17212419 -2.2130764 -3.4629586 7.654585 -7.6948767 9.540585 6.8417864 1.5561202 -4.224991 -6.250227 13.296397 9.342526 2.4896107 1.3430429 5.0172763 1.9275122 -5.4869213 10.684598 -12.10369 -12.167558 -7.797735 6.12692 -9.996623 -2.5290654 -8.8872795 14.542209 0.7202636 3.7285457 -10.288425 14.251871 -6.9880624 -9.522749 -6.1287165 4.032524 2.826497 6.3398175 20.434294 -4.95289 -7.6694627 12.18739 -8.117142 -7.3471737 -2.1788666 -7.7522345 -0.91223013 17.490187 6.4791527 3.1239424 -1.3534408 11.441427 8.589296 17.433748 6.33558 11.712292 -5.38757 7.379323 -14.364024 2.8283439 4.6064496 8.08886 9.57528	N-nonadecanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
101148	-2.0431876 2.6076536 -0.752707 -1.5255836 -0.18189515 -3.4005828 -3.4878912 -0.0077367425 -2.5870237 0.471968 3.686854 -4.1466837 0.6247581 5.121916 1.919579 -0.11878462 -0.37719035 -0.15806459 -5.3657193 2.8794131 -2.7471848 -1.1945417 0.44537267 -3.551573 -0.96300316 -0.6094315 -1.0977213 4.4403343 -1.2404747 -2.0750163 1.0553955 -1.2194784 0.9415783 2.158936 0.831053 2.7326522 0.10282882 1.0133324 -0.824788 -0.10758994 -0.9863486 2.0106704 -0.045775056 -2.497348 -0.42326197 -2.7667048 3.786163 -1.8389435 0.35038465 2.0681236 3.7157214 0.044268996 1.2462716 0.7438121 -0.7466848 -0.23919737 -0.47532356 -1.7696393 -2.0279322 -0.8822987 -1.7990477 -1.1104287 -0.41433203 2.4807522 0.04699529 -0.0618937 0.38131937 -0.5744403 -0.7612657 1.3518605 -0.16890436 2.099972 -0.9163176 1.0709102 -1.351235 -0.53091156 -3.163344 3.840486 2.5918689 3.8340075 0.3936994 -1.8144047 0.42442614 -0.26901546 -0.11949821 -1.9384406 0.5554689 -1.4477167 5.2685823 -0.98263735 -1.6190487 -3.860633 0.14934567 0.7499916 1.3672254 1.7603462 0.41921145 0.4081033 -2.5652332 -0.074369445 -0.4676693 -2.0820827 -2.678239 -1.9206121 1.9624128 1.084948 -0.73315096 -2.454868 0.26809737 1.3327292 -1.5675278 -3.60896 -3.3608923 -1.2393606 2.9631896 -1.2957188 1.6891903 1.0770435 0.19752316 1.3708029 0.38976383 0.1923345 -2.269931 0.04531905 3.3621325 -3.533723 2.6027398 3.4378858 -1.0223429 0.37706795 2.502275 0.66530377 -4.061656 0.55547345 2.3900692 1.1805372 -1.8983293 -1.358568 1.2612879 1.2119235 -2.005262 0.12636995 -0.921888 1.1410551 5.24735 -4.0765862 -0.41428012 0.5348945 -2.493023 1.432513 3.522214 -2.5879884 -6.3170443 1.9154091 -0.28899726 0.43302405 1.6129569 0.43889177 1.0376166 -3.964677 -0.78347474 -0.27450922 -0.93611646 -1.7476649 3.1467028 -0.91154057 5.15747 2.5551326 -1.3851492 -1.406493 0.3197573 1.0270699 2.161985 -0.38965324 0.9516348 -1.9161402 2.569142 0.56538874 -3.3802924 -1.1384447 2.612326 0.016058855 -2.8633196 -0.6837731 2.099322 0.02483654 -3.3406126 1.4680725 -0.19457477 0.60904986 2.3737507 -0.6224813 0.2039637 -1.858027 -1.5861219 -1.065156 1.8204782 -0.13392077 0.023936749 -0.12443183 0.8997099 -2.7414048 1.3695666 1.4751761 1.4853898 0.43517324 -0.6118574 -0.58810925 3.1823707 1.1405336 -0.14784107 1.7947897 0.18987279 0.9773654 1.1775428 1.6590146 -1.4237217 2.863646 0.33340326 -1.7352812 1.7675252 -4.2359447 -2.6192853 -1.0511534 -4.2472506 0.18630587 3.0081065 -0.28105718 -0.43747127 -0.424717 1.7937987 5.293941 0.19739607 -2.0082443 -0.0660921 -0.4769336 -1.4714615 0.14179078 -0.2967747 -0.9799501 -0.31385356 -1.3037994 0.039210126 -0.41030276 0.4433544 -0.6652732 0.7403292 -0.38326213 -2.166031 1.0697749 0.20644107 2.7226775 2.512331 0.3112754 -2.1158125 -0.21234044 1.2250469 -1.6821445 0.09711537 -1.5434062 -1.1512086 -1.2756162 -2.6994953 1.8476593 -2.3819613 0.19814998 -0.8059914 0.62462646 0.80495733 1.3283125 1.4075619 -2.128125 -0.86082405 2.647378 5.805253 -1.7286386 2.041451 2.226979 1.0962188 -0.1939852 -4.2682514 -3.5324533 -3.4507768 4.526443 2.962141 -1.1235315 1.6976309 0.06810102 2.671231 -0.27183014 1.1202614 0.93740624 4.5940065 -3.167604 0.39848816 -3.100816 -0.8755852 0.22433013 0.60231745 2.5848024	4-methoxy-alpha-methylbenzyl alcohol is a member of the class of benzyl alcohols that is alpha-methylbenzyl alcohol substituted by a methoxy group at position 4. It is a monomethoxybenzene and a member of benzyl alcohols.
5364932	-0.5856086 -2.346878 -0.35250533 -0.7748188 -2.3228662 -0.29341745 -0.30934227 -0.109823376 -1.4033622 3.6188738 3.7900069 -1.5257132 3.1769702 0.29051027 1.7227288 -1.338324 4.7765665 -2.3927388 -6.213316 3.021342 -2.4781227 -2.331685 -1.9139564 -4.9446716 -3.8899949 -1.1528275 1.82602 6.1809764 -4.2693295 -5.2318263 -0.8006923 -0.38629308 0.40530768 7.7510967 2.6248734 3.629644 -0.7051341 3.005313 1.1846623 2.6331184 -0.06320223 1.77693 -0.93248767 0.737394 -1.4370939 -1.8703895 4.510376 -2.436979 -1.1385537 3.2815695 4.356936 -1.1325178 3.3382113 1.9304789 4.784358 2.3860683 1.0692867 0.6271299 -0.6833668 -1.387665 1.8661232 -3.990879 2.8666568 6.4867253 -2.1978538 0.5082201 1.3275068 0.49923378 -0.2328784 2.0187285 -0.4897128 2.9758263 -6.274802 2.1616871 -1.3384703 0.45604753 -5.5498095 -1.926598 1.8929747 2.967477 -3.2465436 1.4482081 -0.64180493 5.488584 0.777784 -3.0203009 0.36173686 0.9355825 3.5200973 0.4950881 -2.9742718 1.3502198 1.080883 5.365931 0.23759818 1.3385098 2.9003112 -0.15795197 2.511725 1.8200806 1.2866217 1.4619526 1.0547466 -0.020252153 -0.94532776 -0.9227021 -1.7271637 -0.4897691 0.2284737 6.4042587 -3.3614202 -2.3910208 -6.324068 -1.5002198 -2.8430161 -0.35458052 0.6218643 1.7981154 0.6892243 1.789624 -0.32413682 -0.08723067 1.4737786 -2.029685 1.2363693 -4.007346 6.394457 2.2794354 0.39539197 5.6209917 3.074236 -1.6165065 -3.7845213 5.5631313 -1.2580777 -1.7143722 -1.7015034 1.7541546 5.142888 2.2554972 -4.0422144 -2.0291693 -0.38671517 2.074723 5.6686215 -5.924991 -2.3207903 3.7497644 -4.443595 1.262989 -1.5844675 -1.3528409 -3.137506 3.2708979 0.8836441 -0.8294152 -1.8037399 2.1342077 4.1598477 -2.1848893 -4.9234962 0.7568782 -4.1606936 -1.888275 0.18226601 -0.61754215 5.1758943 7.233297 -3.765888 -1.2175341 1.4169312 3.1435378 0.6498251 1.9650332 0.48912948 -2.3098955 6.6140566 5.993165 -3.3145294 -2.8225226 3.3783486 -1.1648698 1.08116 1.5722111 1.101347 0.23099905 -3.9413238 0.920121 0.41282657 1.9126369 3.2384074 1.1267185 0.7104783 -2.4727201 1.7772444 1.189155 0.063336425 -1.5469258 2.9253364 -0.29858863 -2.339319 -2.3012927 2.0320106 2.757683 -4.0474496 -0.6889264 0.12698103 0.6468985 2.3611257 0.93924403 0.05932881 1.453909 1.2924833 0.9526622 2.6846757 4.3236613 -3.8444786 2.9355593 1.7321544 2.096118 1.1789525 -0.7954054 -1.366397 -0.18194376 -6.8047056 0.46387684 2.406159 0.37166095 -0.5804813 1.5375742 1.6396894 3.6382964 -2.811455 -1.7160758 0.63991714 2.6280525 -0.2346691 -0.5564179 -0.3058881 -0.74623287 3.281388 2.0397263 4.237018 -2.9861822 -0.96484995 -0.32480973 3.297205 -1.8135618 -2.5365396 1.7422779 0.8917676 3.537421 3.437627 0.32286453 -2.815389 0.38104472 1.174059 -3.3140347 0.5901508 0.33638588 1.4127053 0.37865254 -4.7936034 -4.58057 -0.72596073 0.09353135 2.0335553 1.7066029 5.073075 0.82422084 -0.06760706 -3.1077127 3.257023 4.569661 3.4574597 -5.7133102 -0.7945443 1.9120209 0.1584864 -1.4880083 -5.475955 -1.898616 -5.279255 1.6092601 4.2378197 -0.2841904 0.89481443 0.3215477 2.7867932 1.9259976 7.450748 0.44789428 4.235996 -3.6037788 -0.6356319 -4.485323 -0.6805424 5.1273227 2.4767034 0.3463795	Thiofanox is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime.
25203537	1.1229633 1.5107121 2.5988007 -5.055255 -1.9398005 -4.797869 -0.8754098 3.3830624 -2.329464 2.7090101 4.1589828 -4.474907 0.7188157 -1.9370415 -2.0222638 -3.1633751 -4.3191557 0.79970455 -2.6261182 0.29671887 -6.842606 -3.8495464 -4.996422 -5.655918 -2.2037845 3.811367 1.3730264 3.1638408 -2.3681962 -3.5322948 -0.725133 -6.2214594 -0.95352817 2.3792295 3.8256173 1.5479339 -0.9544114 4.4359465 -0.79619676 6.2160816 -2.938495 -5.6696796 -0.5813049 -0.34743974 -3.6958125 0.80737126 0.99293435 1.2562972 -2.9582722 3.4507234 6.5605283 -0.13154472 3.2613127 3.108029 4.0473228 -1.7760237 3.0011375 -0.25236988 -2.1013513 0.0002541095 -0.15018332 -2.9904723 1.3850584 3.459004 0.008401345 2.5462313 1.7066169 -1.0180447 1.9816973 -0.6503087 0.8691243 3.0340033 -4.12303 -0.94970965 -3.7859845 -0.6654978 -2.2144945 -0.25383502 -0.49636328 3.6688874 -3.718745 -2.4733257 -0.8569827 2.2565358 1.1181283 -3.5008135 1.4249445 3.9541187 2.6910336 2.9509544 -0.6002058 1.4576931 -0.78088516 -0.02855137 -3.0681994 2.3330119 0.4850446 0.0319141 -1.6116148 0.4910351 2.933526 0.7931496 -3.3409593 -2.7271907 -2.9540753 -0.82715195 -0.16450892 -1.5125881 0.6892463 2.5752912 -1.8460959 -2.596943 -3.155027 1.7232188 3.9252422 -0.490711 2.0830297 -0.67626065 3.4860702 2.5546865 5.6094413 -0.4998084 -3.8711898 -0.67234564 0.13055408 -5.3342843 5.4323697 6.0327673 0.7906381 0.19948754 6.047159 -1.2186666 -3.2253458 1.7701589 2.3512497 0.5769872 1.9396534 -0.10095634 8.002537 -2.07692 -2.2878134 -0.17015308 1.3246505 4.545158 4.3683004 -5.66102 0.8766134 3.4883618 -1.7368083 1.5097564 -0.40572777 0.90562713 -5.907377 -1.2435127 1.304365 0.12799308 5.4224963 2.4384422 3.5981526 0.9734486 -4.544944 2.286883 -0.9739396 -5.616059 1.6951185 -4.5807257 2.9284537 2.96799 -3.9147177 2.897192 0.23897485 4.2273984 -0.8986938 0.13237083 0.16026357 -2.7778773 4.5527906 3.9298677 -3.800209 -9.400296 4.4256983 0.85718584 -2.0692515 0.85801053 1.9794635 -0.8617884 -2.437375 2.0695632 3.3216166 4.866141 4.2430296 8.136722 -1.2079908 -0.6154687 -4.3376875 0.6986848 0.5366026 2.4943092 1.6201661 -0.6215911 -5.06356 -0.38876674 3.125916 4.5429964 -1.5025972 -2.6184285 2.179985 1.7343504 2.5950763 3.2700381 -2.046514 -1.1936367 0.05359266 -1.8227676 0.72758305 -0.2471396 -4.276496 -0.76935107 3.047446 -0.038838077 0.7192359 0.9943537 -2.9984705 1.9957377 -7.5847545 -1.0610105 -0.8069109 0.1145059 -4.3479843 3.3151374 -1.2582991 2.7189744 -3.3392334 -1.3808647 4.128979 -1.2508368 5.0220237 -1.2668635 0.66394186 2.547453 2.4112623 0.95000154 0.062069282 -1.8041878 2.6854832 -1.8878082 -1.3344475 1.9884126 -3.4714165 1.874105 3.8505628 2.1494844 0.26755926 3.7547247 -1.1799126 -1.0207064 2.7053647 -5.443564 1.1439772 -0.13607207 2.341807 -1.3949791 0.6812434 -1.6530813 1.0478809 2.0458274 0.60815644 -0.1107904 5.237383 -0.86880845 -1.3285015 -0.14089525 2.4747355 3.7992096 5.0489626 -1.0414642 2.9568143 -1.0330915 -2.1887667 -1.8471664 -2.1600683 -2.1253865 -4.7383323 -0.9953418 6.5373087 -0.6613636 -0.28635105 0.059798285 2.5824578 0.73603266 8.120393 1.7125343 3.3859072 -4.808857 -1.2958703 -5.0381656 -1.811376 -0.51662 4.4771748 1.0780836	D-lysopine dizwitterion is a D-alpha-amino acid zwitterion that is D-lysopine arising from transfer of two protons from the carboxy to the amino groups; the major species at pH 7.3. It is a tautomer of a D-lysopine.
441373	-2.9491081 3.048593 -3.6852326 -2.7294862 -4.400009 -6.942103 -4.555105 6.456129 -0.8086507 1.6326416 6.499742 -9.02438 -0.5374816 11.153221 6.621988 -3.7905016 4.776782 0.03681396 -14.650929 4.185533 -9.211699 -4.5751805 -0.26590508 -7.1546025 0.19115825 -0.055358615 -4.3997293 8.650557 -1.1542413 -6.195147 -3.7650456 -3.4116938 6.990943 4.398228 2.1202977 5.0883913 0.60366005 2.4268632 3.4357152 0.6580557 -2.6164382 -2.497827 -3.206824 -9.653549 2.1328626 -0.044927083 11.676228 -5.9479475 -1.2313474 3.9228296 10.477101 -2.090594 5.4397855 10.600533 -0.08655135 1.149054 -7.2271423 -7.7628875 -5.856719 -0.54028475 -1.6168494 0.2322549 -3.1731074 -2.472879 -1.6814219 4.1071873 2.84827 2.4391174 -3.0334897 6.219976 4.3861547 -0.16166736 -3.6950078 -1.7810398 -4.8544035 -3.6038196 -5.845568 8.873679 13.796584 9.451111 0.4301572 -7.8625703 -0.34849864 1.3289165 -0.34878403 -3.2319524 0.019239336 -0.706869 9.603584 -2.2083795 -0.48816845 -8.974489 -2.9383323 -3.2217944 -0.24818307 3.9735928 3.0731084 -2.363528 -4.7779436 0.600292 0.06638786 -7.9573483 -8.954681 -4.31163 4.8486094 -0.5374092 1.6749209 -2.4709058 3.011383 0.67240024 -5.1391487 -1.5312178 -2.9046602 -0.6031488 9.513374 -1.6945003 1.2637697 -3.913354 7.261366 8.318747 6.4963026 -4.144581 -8.608815 -3.839071 8.558458 -7.4847918 6.5581098 7.5245953 -3.1180835 2.6396527 5.8284254 -1.6895739 -12.688454 1.6871305 12.854389 7.689227 0.2721793 -9.378272 4.335962 8.958171 -4.723267 -2.7147086 -2.5717406 7.7911553 13.210476 -5.157005 -3.0850031 4.033463 -6.1609416 -1.2044207 10.1846695 -6.4211297 -20.030539 1.1076177 -2.3529813 -0.14513263 9.036402 -1.0487483 -4.924652 -6.213593 0.086011246 -0.13585737 -5.363417 -1.6701586 9.651729 -8.559322 11.942225 5.1081324 -4.724039 -3.3283157 0.079254374 0.23570314 9.238795 -5.2896757 6.31939 -3.7524369 5.364688 0.24946102 -2.0300288 2.9399107 7.7792783 -1.8544284 -7.035927 -4.8557525 1.6917903 -2.2889988 -11.339854 7.893418 1.2328838 0.19480811 7.78389 -0.33237338 0.1642269 1.6761229 -11.41737 -3.0050764 5.7566733 -3.6076717 -2.5882401 -2.12791 0.83912003 -12.015411 4.9115667 5.378878 -0.9531751 -0.11473106 -0.16025841 -4.81902 6.1336846 3.90188 -6.618934 12.463575 2.2359648 3.579012 10.474635 -0.16633432 -2.4322233 6.4166174 -0.08503163 -0.45984077 5.2849665 -14.168098 -6.382815 -1.6721618 -9.097527 -1.4884487 11.012721 -8.971132 5.858044 -8.730431 6.455634 12.535466 5.789608 0.69668657 -2.7728915 -3.0543118 -2.7331946 1.0701501 3.2069166 -0.18907288 4.0937915 -14.178343 -10.052868 2.4623065 1.6764947 -4.4119744 8.476378 2.736793 -7.570433 1.6770124 3.9305975 7.8775187 11.034876 1.5935297 -5.7610545 0.14841042 4.852764 -8.996968 5.4276595 -10.271686 1.2763218 -3.5533056 -4.7382913 4.7884173 -10.991151 -0.6086627 -3.066175 1.4189842 3.5748563 5.500748 7.017462 -3.112955 4.0502987 19.351322 16.343718 -5.493545 8.296689 7.149385 -1.675945 -3.7860222 -11.352236 -12.3869915 -11.465154 6.962888 8.47106 -7.6335125 2.2691426 -2.0235891 6.491045 1.440174 4.3261776 0.51318413 10.565785 -8.377556 5.514678 -5.6898704 2.7234366 2.175765 5.406564 3.3892841	Merbromin is an organic sodium salt that is 2,7-dibromo-4-hydroxymercurifluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resulting charge is neutralised by two sodium ions. It has a role as an antiseptic drug, a fluorochrome and a histological dye. It contains a 2,7-dibromo-4-hydroxymercurifluorescein(2-).
86289151	5.913772 18.58752 5.921358 -11.897698 0.6291262 -20.570139 -6.6165 7.280107 -5.5202374 11.429699 16.07616 -14.431784 1.5841721 2.712385 1.5461389 -6.5561066 7.962552 9.015897 -31.220243 7.0453906 -9.003792 -11.105194 -2.9047322 -21.821072 -13.007123 12.509343 2.8227441 22.12497 -9.480532 -13.523258 1.4271351 -9.2475605 -3.4164221 14.098923 28.380686 11.311139 -5.7354884 25.720627 -1.1010013 10.7791395 -6.9554744 -14.435553 -5.397979 -7.3187475 -20.966095 3.5334413 -2.1988826 8.642388 -4.6068773 18.83133 19.907967 7.658345 16.99091 10.304009 15.848696 -13.042052 -2.0619934 3.3111665 -3.0863206 -8.925141 1.367287 -22.84705 1.9874179 27.26901 4.6222687 2.6949558 3.2961066 -0.34676385 9.898718 -12.761178 3.8486233 0.58173 -15.562582 10.802414 -2.8402112 1.9588685 -13.609372 19.927834 6.1573114 5.709185 -13.579884 -5.1745872 0.028579205 16.811579 4.4880614 -0.99311584 9.0092945 5.649969 25.775974 -16.630568 4.3315606 6.7444544 13.990921 -2.5206826 -2.8140073 -3.4355502 9.5090065 0.6721907 10.39523 8.154128 14.556523 6.9091625 -16.791555 -2.727165 -12.0103445 9.885547 2.1578937 1.7140481 8.914113 18.058994 -13.045327 7.6434965 -16.56537 -5.799087 6.752569 -1.5160698 -11.226901 12.164572 17.498285 19.356459 28.425636 4.2277737 -10.53325 -1.8301802 14.279688 -40.335545 23.69994 28.117083 -8.851954 22.334774 20.40312 -10.379553 -13.641429 13.822327 27.107128 -4.600745 10.754033 1.6448094 30.677637 11.864825 -12.468174 1.2890501 3.2950625 9.128488 29.386734 -31.868872 -11.259081 27.384401 -22.896482 1.9751292 8.640051 1.0725765 -22.307962 5.938571 -7.340542 8.845503 16.994436 23.633734 37.45558 -8.120091 -29.027424 8.6697855 -12.806316 -11.8764715 17.582613 -0.6870514 23.093573 21.063515 -15.068112 12.104091 11.652384 21.479658 1.6816597 3.6750038 -3.9913619 1.5121696 30.004057 12.495772 -18.461983 -15.997588 -3.5152948 4.11519 -13.198692 1.6330123 14.359868 4.897633 -1.4323059 -4.230303 9.72742 12.599617 6.6042247 27.475395 1.2551601 -0.9722693 2.2789404 9.188828 9.046862 11.532296 8.168482 4.662838 -8.67716 -0.115038484 9.621621 9.709896 8.443754 -9.487583 0.7395108 -2.324013 4.577386 5.694606 -6.992984 1.1557494 7.1555896 -17.618595 0.28720152 -0.57241565 -6.9955373 -5.9987173 20.728935 -9.815772 -8.896312 12.375061 -11.48345 13.618355 -33.82742 0.89464605 -16.54381 0.5403491 -7.48965 11.431286 7.7733254 6.315789 -6.193481 -8.9998045 1.9433147 1.5639428 28.212223 -3.7814665 -16.812046 -7.4208755 -5.380942 -3.904498 4.149683 -5.5438614 8.409931 7.5699515 -0.371652 -5.2819877 -7.1491756 17.359224 14.938222 0.5317279 -4.9959917 5.4864445 9.878907 -2.080575 13.796171 -18.972536 -16.140306 -5.104102 2.5016236 -11.992202 -2.286806 -8.049321 11.53738 -0.06537381 9.018116 -7.8815937 18.1081 -7.3818393 -9.438163 -4.0543513 2.6668594 2.5392473 8.16149 31.848053 -6.7083383 -10.218321 17.598633 -5.1133285 -7.9235024 1.2652174 -7.8609447 -1.9595178 19.705837 6.9825144 1.7321044 -11.812148 16.172749 12.900912 13.703694 0.021329299 19.45424 -3.030626 10.021245 -14.667572 6.0488057 -0.7413529 8.822887 8.968725	1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which both phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
51668707	3.8401551 11.465942 -1.7749249 -5.682252 0.9420673 -8.46453 -13.224156 5.066041 -6.206826 6.553831 7.8382034 -6.0250034 -1.730377 10.758808 1.1055992 -2.7638729 7.4696803 3.7710555 -10.235017 7.32875 -7.835105 -2.7768815 -6.663934 -11.364547 -3.204293 1.9891043 0.2234528 15.9822855 -3.8943422 -5.780605 -0.88682383 -4.0393424 2.317524 6.0797224 7.4769874 4.2037606 2.9962673 7.8731246 -4.021955 0.22903785 -5.425313 -0.15591276 7.724081 -1.7046338 -6.434907 -3.9104025 7.938727 -5.4498415 -2.3596582 3.431847 10.322684 -0.47183287 7.5063047 2.7117057 -2.3084795 -1.1712481 -2.2994986 -3.6851754 -6.847346 -1.4931633 2.861277 -4.3568006 -3.9018319 9.123023 1.1644574 1.1735228 -0.6723147 1.105437 3.2551706 -2.6567957 -0.35104796 3.3856385 -3.0399685 0.44166768 -0.48064122 -1.343306 -5.0221157 14.933 7.2169223 7.0090437 -2.9175832 -7.326365 3.6161046 3.784071 0.4514481 -5.2574697 2.003709 -2.3073533 14.996548 -9.381543 -1.604516 -5.122541 1.6840451 -1.4777687 -5.0886273 1.6638865 -3.6298141 -1.4511901 -6.284314 0.45937055 -0.28560424 -5.939847 -9.177228 -5.563818 4.486831 5.0390406 -0.61040324 -7.566815 2.4359314 7.7601047 -5.8079047 -3.665587 -7.1386933 -3.4572031 11.417631 -6.3047867 0.3802663 2.899904 6.0075254 8.885815 6.200848 -0.31142756 -5.927518 -0.10460071 11.578833 -17.14976 10.561099 12.104775 -2.2354798 5.828018 8.431423 -1.2569196 -11.385233 5.9904985 11.855608 3.4760478 2.221421 -2.4435515 6.3122587 7.4656363 -0.93886346 0.6275764 1.8578765 8.014164 12.588766 -9.529157 -3.8844185 9.582228 -9.834397 2.3312814 9.14322 -5.2123256 -12.503327 0.20600313 -4.3749733 1.9426309 5.628117 5.0739803 10.174998 -9.218584 -11.899248 0.26086035 -7.9269366 -6.3333807 5.1927757 -5.6223016 14.848235 7.3149858 -6.0733438 -0.0064828843 -0.4282547 1.1188776 7.2236323 -1.417611 2.1513526 -3.62911 6.820477 3.441628 -8.270162 -1.1574336 8.434724 2.1795366 -8.766317 -0.46795094 7.7221284 1.548341 -5.433897 1.7396942 0.27264223 4.4400415 10.690976 2.4065952 1.298444 -2.4038935 -6.386511 2.1601934 5.1988187 3.0323677 1.8907273 2.3046353 0.54966664 -7.861643 2.7872567 5.60898 5.2872787 2.3803985 2.368429 -3.4148524 5.0736785 5.0238366 -0.7450959 4.8085747 2.5915778 -3.9581237 6.295146 -0.60462594 -2.5488896 -5.6797194 -1.9269074 -4.9464025 4.7876596 -7.232544 -8.892992 -1.9463159 -12.141681 -0.8490766 2.383881 -3.0349722 -2.2937381 -2.2326312 2.0088837 5.683731 3.8909092 -3.1108618 -0.82788634 1.3612906 3.3496923 0.16916028 -2.745009 -3.4831252 -0.095257714 -9.099034 -7.4608054 0.2956832 -0.6662271 -4.09419 3.7087448 1.0375208 -7.8189716 3.1732163 8.39979 6.5993156 5.0214634 0.08740856 -2.105781 0.80986696 11.287678 -9.251654 -4.387293 -10.470637 -1.846984 -5.652111 -8.126939 3.2673974 -7.3219614 -3.2473562 -3.0061884 -2.203586 4.5408173 4.33632 -2.4175942 -0.09658229 2.2126703 7.924941 14.132463 -0.29242188 1.840941 1.0350535 -3.239707 -3.3004067 -12.421958 -6.0620065 -7.001867 6.820874 6.401053 -4.31884 2.0530455 -4.1595864 8.418897 1.7959249 3.6062243 -0.051954113 13.867221 -2.7884996 4.736607 -9.220199 2.7019334 -1.068287 0.033736154 8.503323	(1S,2S,5R)-AH23848(1-) is an oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of (1S,2S,5R)-AH23848. It is a conjugate base of a (1S,2S,5R)-AH23848. It is an enantiomer of a (1R,2R,5S)-AH23848(1-).
25244634	4.2996807 6.621556 -0.33198303 -9.687525 -5.6647563 -7.5004053 -1.9652345 8.840432 0.2586772 11.726297 12.048551 -6.7892513 4.7037115 5.231556 5.243852 -10.28733 6.8155966 0.0013510883 -17.459764 -5.5066953 -2.6198833 -11.34652 -9.108261 -10.642235 -9.873504 -0.35770136 2.9285505 21.741108 -6.587329 -9.578266 -3.336675 -0.6239228 2.210648 4.2591004 15.742568 5.887116 0.7922052 8.977287 -0.6720359 -1.5301816 2.5732508 -1.3924141 0.3116868 -13.092105 -11.174006 4.993789 1.967692 0.8130937 -1.4375474 4.0228796 14.358996 -7.821287 12.704809 11.244252 11.035155 -3.0849435 -4.036725 -3.8422923 -6.004837 -10.001194 9.543205 -8.523885 1.7871034 15.892647 -4.332985 4.1078644 5.955287 -3.8906105 11.641988 -2.2785869 4.825048 7.0171466 -19.215351 3.7071106 -2.6446671 0.87747765 -11.781853 5.231026 5.7056823 -4.6006246 -7.3411746 -2.6538723 -4.9064655 4.426134 1.5691142 -1.0371122 6.8936415 -0.90041333 10.602158 -3.033735 -2.2704966 3.443652 11.764253 0.08085872 -4.349808 0.97259825 12.619596 -0.4607486 6.598857 -2.887294 9.375461 -1.1127628 -10.921987 -4.8548203 -7.2936773 4.916711 -0.76717097 -5.633181 8.270859 11.0895605 -8.556233 2.460046 -12.873743 -2.9881241 2.487538 -3.441899 -5.2466025 1.2204188 9.306413 14.649231 14.028933 1.4008005 3.307688 5.406518 4.277493 -23.195835 15.828198 13.23105 -1.8697087 14.887665 8.067198 -2.0584888 -15.226624 10.043891 15.318992 -0.497782 4.4983983 5.6200542 26.19888 13.329487 -7.675632 -0.84459597 -3.9078834 10.28634 11.010815 -30.809177 -3.0263088 10.710821 -18.318823 2.6290092 -5.043955 0.86103016 -22.361946 5.4650965 6.632801 -0.075015634 9.48617 18.891317 21.604214 -8.481541 -17.703089 6.671084 -6.910931 -12.316708 1.763217 -3.234092 7.272237 12.767102 -15.121563 3.167151 8.579735 17.30312 0.5942843 3.0799859 -8.647788 -7.366877 17.018307 12.972363 -1.0939258 -6.9808354 -2.522352 2.710587 -11.478397 -3.1618707 8.636732 2.6674871 -6.931886 1.2466063 2.0180044 1.7630581 3.5922928 19.284765 5.880987 -4.069473 1.2245893 1.7157245 11.803893 -0.76416504 -0.07440558 6.558289 -5.4324327 -0.2380731 8.279039 11.751005 0.57512707 -0.8009898 4.111321 -3.7700272 6.4860682 5.193357 -7.800798 3.1610777 -1.0846803 -12.35424 3.1331344 -2.405757 3.8748496 -0.077556714 13.815509 0.5516312 -1.1396557 8.327117 -9.733926 6.856654 -14.226094 2.9946215 -4.6736493 2.541757 -0.84621537 3.8659778 0.5716675 6.311108 -4.264116 -8.936514 4.297228 0.7340244 8.469778 -9.586109 -7.392726 -11.604647 0.66195446 7.1274986 0.09624466 -5.8411617 0.23128928 3.5373197 -0.8544971 1.7206025 -3.5659492 7.214699 4.24992 -0.76686484 0.799235 1.6035721 2.8634324 0.058281332 5.518244 -9.231468 -3.57178 -3.384032 -2.9776697 -11.151731 -4.6854315 -1.434285 2.6956692 6.0930243 3.636038 3.8681562 6.162019 -5.9158387 -5.3838363 -1.1644207 7.82011 2.9483783 5.0987115 9.553026 -1.1235274 -1.905789 4.4687824 1.5336237 -10.4602585 8.054316 -11.184281 -3.6346889 7.393271 -4.890686 -2.8646355 -3.901153 12.758568 8.484695 13.56285 4.4120936 9.08834 1.2731733 -0.068186924 -10.745379 -0.10381087 7.9241986 5.783975 6.105711	Presqualene diphosphate(3-) is a triply-charged organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of presqualene diphosphate. It has a role as a human metabolite. It is a conjugate base of a presqualene diphosphate.
41322	-3.6541724 4.876076 -2.2385476 -0.8244451 1.5518439 -10.044998 -6.368906 2.9437532 0.4298908 2.7634485 3.616484 -6.2494187 -1.8144479 10.085159 6.392442 -1.0156686 5.161406 -0.77713174 -13.599979 5.047413 -5.388466 -4.3658104 -0.86495864 -6.4206557 0.6248325 1.5211304 -1.2402157 8.215429 -1.4312692 -3.4191918 -0.3151149 -1.9859201 6.230074 4.238446 3.1680503 1.7046245 1.3895155 2.369955 0.7860437 -0.56582725 -4.22858 2.6283476 0.857831 -4.1955037 0.52868116 -2.831038 8.60258 -3.7063537 -1.1106005 6.8533826 6.2847486 -1.6745739 4.810246 2.3597474 1.3743778 -0.19205013 -7.0425706 -3.348723 -5.097894 0.021970678 -1.0564532 -0.3259772 -2.7313588 1.5588105 -3.286365 0.7124114 -0.4153514 4.120411 -1.7635214 0.077195436 0.28646943 2.6398664 -1.6256456 1.6267006 -1.1727722 -2.7565026 -7.4124537 9.090309 7.1438165 6.923576 0.96839285 -3.881775 0.71530575 -1.8737576 -1.2660705 -0.87979233 2.1709065 -2.8272126 6.903758 -3.5025005 -0.59607583 -6.8026085 -1.9117831 1.117532 0.26609337 -0.46230373 1.9674753 1.3836699 -6.2767158 -1.0752374 -1.8438766 -4.783865 -7.7785544 -0.62649167 7.6075873 1.0329268 0.98417896 -4.8251777 2.899385 -0.8989558 -4.2893534 -0.9584058 -1.1782675 -2.5710456 11.097389 -6.531556 1.8357925 0.32587728 5.0477734 7.4707456 3.3025146 -0.022353236 -7.267189 -2.9896886 9.462654 -9.324207 6.5017176 7.546535 -4.6666703 2.7556105 2.8397012 3.89049 -8.496676 2.5627837 11.898061 5.545309 -1.6797566 -6.5867763 1.5554425 9.385864 -3.273915 -1.5861572 0.58218974 5.196437 11.514396 -3.8276353 -1.9126456 2.4506235 -9.107061 1.586997 11.102213 -4.1828594 -14.223055 2.1274416 -3.1200893 1.3196299 7.0043116 0.6024676 1.2701765 -9.158906 -4.1254597 -0.19616769 -3.9203572 -2.9705157 6.329153 -2.764656 13.446891 4.3989606 -5.1740623 -5.3990583 -0.82396466 0.0051407665 7.2342863 -1.9241848 2.327077 -2.895334 4.3042836 1.387394 -4.7587953 2.6049385 4.6217637 -0.42532113 -8.554393 -2.520381 3.4631133 -2.0637665 -5.0121837 -0.38115805 -1.5528841 -0.24529724 7.749868 -2.3944857 -0.6971705 0.6365682 -6.070173 -0.592393 3.1048498 -1.2602805 -1.7045438 -1.1415145 3.6877232 -10.50423 2.3816218 4.5251145 2.0564194 1.7060304 -0.4545098 -2.7587376 6.753502 4.232421 -1.2261009 6.0523844 -1.4658688 0.14917497 2.6672802 4.634936 -1.2158376 3.482307 -0.95716643 -4.9228253 2.0021667 -11.327912 -5.871361 -2.573487 -5.773913 -3.0007055 4.09039 -2.2969148 3.3287332 -3.6936646 4.832178 9.487149 3.3358643 -0.2056995 -4.4143844 -0.30929816 0.06120564 1.2639692 0.10367202 -2.6195831 -0.90894234 -7.744512 -5.112495 0.23242033 1.7014048 -0.9850091 4.024363 -0.84532464 -4.739166 0.5533793 3.424468 6.5258265 2.639616 1.0132864 -2.592957 2.6202118 4.093168 -7.558912 -0.34961972 -5.1936083 -2.9880652 -3.3283796 -4.088697 4.915507 -7.423969 -0.983326 -1.4146361 0.7479533 2.52133 6.0222425 3.4832873 -2.9570081 0.5487646 9.433795 13.2473 -0.25586742 4.682795 4.927252 2.1915312 0.266267 -7.923395 -9.203325 -4.0503106 7.709056 5.028524 -6.70523 1.6443595 -3.2830105 7.8645287 1.0563993 -0.12295331 -0.037445523 10.437207 -1.8145641 2.600617 -5.9513617 2.6781597 -2.269279 2.6418345 4.2044396	Benzo[a]pyrene diol epoxide I is an epoxide. It has a role as an intercalator. It derives from a hydride of a benzo[a]pyrene.
5460969	0.3801844 0.8354425 0.51164794 -1.6676953 -0.71727675 -4.1240897 0.33068925 1.429822 -1.2457986 1.0594178 1.6825681 -2.6991487 0.11067982 -1.3490355 -1.8478582 -1.5854342 -1.7175986 -0.08318469 -2.369587 2.043733 -3.7185493 -2.4664023 -2.8045108 -2.7519345 -0.8748143 2.0049748 0.7789952 0.34483027 -0.64484054 -2.2853107 -0.7712882 -1.9048986 0.6832169 1.5548838 1.7253541 0.46040303 -0.63244176 2.1490014 0.015468955 3.889333 -1.2249014 -1.2041211 -0.8963574 0.48228565 -2.1352649 0.8667573 -0.7289604 1.0187988 -2.0617394 0.947264 2.0838175 0.6259936 -0.21942261 1.4634337 1.468528 0.013084196 0.8993806 -0.126613 -0.7942203 -0.4803633 -0.2290549 -0.7878887 2.2545588 1.7212137 -1.8532788 1.6783602 0.87880224 0.81752616 -0.10618529 0.113200665 0.80575454 2.09058 -3.0296946 -1.2312629 -1.9920235 -0.23608378 -1.1429213 -0.85336095 -0.761841 1.6804335 -1.6757827 -1.6866895 -1.2179961 1.2522719 1.36853 -1.1599174 0.35101026 2.5104127 -0.4487626 1.4439821 -0.83372706 1.0339143 -1.6759434 1.3672639 -1.547029 0.83622915 0.5110799 -0.8528668 -1.0596967 0.628503 2.1545706 1.2591058 -0.74495685 -0.9261666 -1.2443862 -1.7188724 0.8975449 0.24238218 -0.18573065 0.952584 0.3834419 -1.1277606 -2.1055179 0.4550833 1.0961552 -0.84607327 2.2855587 0.15250747 1.6466384 1.3632181 1.4711053 -0.8905959 -2.391635 -0.08561772 -0.16736734 -1.4580507 2.4277623 2.4388425 0.81042874 -0.32402793 3.0632162 -0.13753535 -1.8630234 1.6362414 2.2117486 -0.11631678 -0.11134255 -0.54327726 4.008238 -0.5857414 -0.7716385 -0.029461816 1.5328484 2.4135432 3.55245 -2.4581916 -0.84721357 2.4081516 -1.2596846 0.9187465 0.14148399 0.83879083 -2.2956746 -0.061131656 0.13834707 0.48751193 2.8674908 1.2005666 1.2547642 -0.11808176 -1.6697342 0.06877197 -0.7415404 -2.1343086 0.70441604 -3.2208958 2.6362536 0.9856072 -0.7655996 0.32266915 -0.4320535 0.9518334 0.49448052 -0.4724474 -0.089328125 -0.8516395 4.24397 1.9862233 -1.2757734 -3.70551 2.6514618 -0.8066673 -1.0059828 0.21500276 2.2580862 0.17678481 -1.1765323 -0.248496 1.5417731 1.2187101 3.3178718 2.8417318 0.23998015 -1.4763274 -2.678985 1.375925 0.9504482 1.1859858 0.6081915 -1.0500063 -2.6639798 -0.8331206 1.868835 1.5018587 -0.035044663 -0.9980928 1.3962469 0.54121673 1.0347608 1.3796389 0.13370368 -0.100703955 -0.5630647 0.7526289 1.769572 1.0445424 -2.1722736 -0.3775217 1.1989635 0.26046365 0.008770578 1.2598817 -1.4072888 1.2300262 -4.5438805 -0.8488587 -2.1110442 -0.03336817 -2.4045491 1.7685146 -0.6135951 1.8846701 -2.3822522 -1.1926514 1.5586352 0.11240852 1.9782438 -0.6913347 -0.077394545 -0.0885195 2.353304 -0.36276633 -0.5358598 -0.68612057 0.7606542 -1.3933425 -0.9101307 -0.01933568 -1.5369848 0.8022424 2.2151668 2.0777986 -0.2461171 2.1856804 -1.3863189 1.0742881 1.6576262 -3.8496482 1.3335829 0.3590476 -0.43262044 -1.9680811 0.7025118 -0.66333234 1.1314929 0.578865 2.3236067 1.4384627 2.634044 -1.2295427 -1.6780345 0.7466708 2.7818053 1.6128726 2.1556082 -0.41147783 0.92332876 -0.34307802 -2.0185082 -1.0397602 -1.0955366 -0.99938583 -2.3037236 -0.6826728 2.7927744 -1.4825317 0.60839176 0.27822536 1.1794968 -0.99877316 4.9755063 -0.87952816 1.7727656 -1.7290115 -1.5145503 -2.909196 -1.1364977 0.68696564 2.8910103 1.4134258	D-cysteinate(1-) is the D-enantiomer of cysteinate(1-). It has a role as a fundamental metabolite. It is a conjugate base of a D-cysteine and a D-cysteine zwitterion. It is a conjugate acid of a D-cysteinate(2-). It is an enantiomer of a L-cysteinate(1-).
134692094	-4.3514185 4.98298 -2.2366996 -0.8743997 1.4924911 -7.4994426 -6.467787 2.0447822 -1.8343393 0.6151595 4.694442 -5.106484 1.5048846 9.943611 5.6880274 -0.61222947 3.3431637 1.9681652 -10.513066 5.3546314 -3.270917 -1.8749923 1.0615044 -5.5232816 1.0972711 -1.8904929 -2.013317 6.9570823 -2.2040985 -3.0972111 -1.4352415 -0.9982939 3.8746815 2.1287897 1.1468083 4.4978557 1.6300931 1.1099601 0.11515911 -0.72214884 -0.35949284 2.0592523 0.42907053 -5.060062 -0.27672234 -4.071326 7.481051 -3.3479133 0.6223693 3.3918645 6.7117147 -0.88348323 3.0081787 3.2225728 -2.9351764 -1.6104581 -3.9414015 -6.326741 -5.5421734 -1.0180161 -3.112245 0.58497095 -1.4926474 1.4492321 -1.6692877 1.2854553 -1.9865708 1.6122493 -1.6822639 3.9420187 0.7296816 1.9662169 -0.8000201 0.69886374 -1.8672853 -2.1128714 -5.7760277 7.51089 6.344933 8.457842 1.8404188 -3.0472813 1.6087451 0.97448486 -2.2557356 -1.1989008 1.55277 -4.3171334 7.5779533 -2.9250553 -1.9187607 -5.7603793 -0.01321581 0.8666962 1.6607093 1.7673032 -0.10147943 -0.016061112 -5.8911657 -0.5392004 -3.5522387 -4.6390247 -6.115143 -2.5082014 5.7894955 0.889771 1.17849 -6.368957 1.518251 0.40485698 -2.4094245 -4.936909 -3.8164887 -2.1712477 7.462911 -4.200441 3.9813943 0.25728586 1.9145085 5.6665936 2.419763 -0.2187895 -5.2983394 -0.6067746 8.136925 -5.992066 4.5140924 4.413245 -1.4593624 2.048668 5.0299296 0.8906171 -7.7077007 1.4448875 8.156725 4.5653443 -1.8814607 -5.5410485 1.3214173 8.326989 -2.5417378 -1.5274695 -1.4972578 4.8116355 10.149281 -4.9282565 -0.87226754 0.3081355 -5.93101 2.038039 9.246334 -3.8396912 -14.683784 2.1343935 -2.6105914 1.106466 4.9991736 -0.8672242 0.1579361 -8.766759 -1.8191481 1.0267034 -3.819723 -2.7412663 7.491919 -4.261573 9.606986 4.108718 -2.5780394 -4.0667267 -1.0493373 -0.5017495 5.751418 -2.5378556 4.0081053 -3.3036923 3.164647 0.728789 -4.5310054 0.90490794 7.476021 -1.1685327 -5.705059 -2.7027202 4.8535385 -2.6927903 -7.0848374 3.9544778 -1.8074138 0.43883666 6.320304 -1.8982139 0.27339238 -1.9841335 -7.0738835 -0.91116685 3.5710688 -2.2570927 -1.9401232 -1.4747839 2.9107177 -9.99199 2.6442108 2.097676 0.8569233 2.0031323 0.27540404 -2.5441868 6.1792107 3.4346635 -1.4519877 7.9282103 0.7137086 1.1268612 5.810905 0.8669186 -2.0726926 4.355626 -1.7763083 -4.0995693 2.2538943 -9.034192 -4.350821 -3.1785882 -6.9987283 -1.3746043 6.846997 -3.5672872 2.289737 -5.0517716 1.6753776 8.679696 2.0887635 -1.4615666 -2.9962897 -0.9882515 -2.838241 0.21738237 1.3904368 -1.6204623 -0.079878405 -6.2497735 -4.6639643 -0.3754043 0.41788265 -3.1362681 3.8441584 -0.465583 -2.8174667 2.9194822 1.3116127 5.355312 3.7959423 -0.7200331 -4.290961 -0.21743423 2.7915604 -6.8859086 1.6370993 -5.5914936 -1.7830801 -3.7665539 -6.956799 3.7918713 -6.5998664 -1.1073257 -1.4032519 0.9589939 0.0469156 4.579586 3.5511615 -2.2229466 0.07332767 9.509082 9.15248 -2.9975283 5.365273 4.5809565 1.5983002 -2.3324544 -7.2147603 -8.047089 -6.7753453 7.0302186 4.2314844 -5.1112857 4.278755 -0.12999196 6.0363073 -0.41973022 0.321651 1.7325805 7.121087 -2.6587589 2.0595808 -2.539337 1.1443605 -0.97181225 1.5399032 5.0132504	5-hydroxy-8-methoxy-4-phenylisoquinolin-1(2H)-one is an isoquinolinol that is 5-hydroxyisoquinolin-1(2H)-one which has been substituted at positions 4 and 8 by phenyl and methoxy groups, repectively. Isolated from the fermentation of an endophytic fungus Penicillium sp. R22 in Nerium indicum. It displayed weak antibacterial activity. It has a role as an antifungal agent and a fungal metabolite. It is an isoquinolinol and an aromatic ether.
53262275	4.886228 21.944557 3.462667 -6.627252 4.2718005 -27.836668 -2.319488 14.161103 6.074054 11.911294 15.3569145 -15.522686 -1.2188065 9.502913 5.412794 -6.9511523 7.032111 -2.3558092 -35.466827 16.697208 -21.082905 -19.41571 -19.472656 -16.058315 -17.687052 5.6891994 5.05857 17.634739 -7.014239 -14.873016 0.02614206 -0.33242813 3.3157156 17.248318 19.699072 9.183429 3.6386971 17.404602 0.030520631 4.7671814 -13.170741 3.0111141 -5.8806143 -7.9329886 -18.972578 0.2054574 7.9708023 0.7580243 -3.0988343 11.113506 21.130976 -0.0380224 10.233015 11.009552 19.029255 -3.2109346 3.3002434 0.76217324 -7.899762 -13.399429 4.0105824 -12.659527 12.798881 17.470459 -7.927546 -0.044420242 8.189688 3.5719943 4.3931766 5.0097456 1.1240457 10.267829 -21.920788 7.8269563 -1.4546237 1.521926 -19.731703 8.556384 5.4449143 8.882776 -9.205917 -9.869127 -1.2968727 10.058441 2.38589 -5.372938 11.330412 7.4602833 16.987118 -9.204005 -5.3169656 -4.2516932 5.6498275 5.9933543 -6.3814454 2.024462 14.421448 -2.3940194 2.915617 2.0899282 10.617961 7.6476297 -12.3775835 -3.4056659 0.85837734 -4.922473 -1.8509215 1.2552223 5.3382087 20.754854 -17.27558 -7.519696 -11.860621 -2.3271463 14.015222 -3.6630757 -2.8731017 3.331279 12.943015 13.334171 15.012756 -0.54122823 -26.234089 -1.0534072 10.606816 -19.87893 30.089272 16.338463 -5.2002454 18.78656 13.076165 3.1652334 -19.710985 19.68215 27.812103 0.16290244 6.249741 0.16016875 29.091116 15.926582 -1.8644625 -5.7827487 3.7372801 17.269756 28.783957 -24.088762 -7.3980727 25.158812 -22.205515 3.9693604 15.567006 -0.33862242 -25.155724 4.850901 -5.4759054 5.726089 21.355612 20.196608 22.75694 -12.686213 -14.190744 1.1212856 -21.364403 -10.247558 6.573081 -12.334082 33.33137 11.169216 -15.869535 -3.5291235 4.879844 12.245669 13.542159 -6.151156 0.29008767 -6.795185 26.253042 12.130987 -2.8883204 -5.685685 1.8465251 -3.8472054 -8.955538 -0.51856226 15.384778 2.1036866 -2.395962 -4.099876 3.7778645 -1.6242613 17.035545 11.892294 5.603128 -6.764423 -4.2497683 7.604924 4.4613867 -3.6677165 -3.2963986 -3.4064417 -8.165982 -9.090955 12.670898 16.89321 2.3054342 3.5856004 3.541717 -2.956183 13.810273 13.8976 7.1560736 3.6329107 -0.93149275 5.6332865 2.106949 13.767884 -7.145119 8.673717 13.333301 -1.1265957 -4.128657 -9.229929 -7.972436 9.262903 -17.327785 -10.679601 -6.574534 4.114518 0.6073801 -0.59237355 0.6642978 14.344716 -8.257463 -4.453459 0.46114957 1.2686533 15.986009 -4.2723613 -4.0496025 -6.478172 5.285048 1.5684863 -1.2513537 -4.7732515 12.7935705 -3.8482184 -0.2854936 -9.344446 -4.607289 -2.3663545 15.442531 8.893999 4.0791364 2.1303492 -3.6403217 8.299033 4.2681127 -20.095753 -3.6731954 0.14437464 -3.2265549 -9.941577 -4.9042935 -1.9908124 5.1835327 -3.287554 10.543696 3.3167167 9.438152 -8.244771 1.3574586 5.7487283 11.48125 -1.5583262 24.746788 5.44661 -2.8956673 -13.708641 -1.6551046 1.8905375 1.1626011 -6.3065658 -6.827112 2.4732254 13.824461 -11.37134 -0.99599165 -5.097509 9.6990185 -5.534577 16.136774 -6.0169606 16.463833 -9.0531 -0.075661704 -19.197254 -4.4879603 7.842337 8.47932 7.2349267	L-erythro-3-methylmalyl-CoA is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-erythro-3-methylmalic acid. It is a conjugate acid of a L-erythro-3-methylmalyl-CoA(5-).
11295	-0.08469617 8.919269 -7.4643183 -1.879319 2.3277304 -7.905183 -10.9250765 3.4523125 -9.704786 10.784619 8.8398285 -7.5222855 0.19506317 10.276022 11.027874 -4.766816 2.364218 -0.24690194 -11.839082 4.2675986 -6.4336357 -4.8622723 -0.5007994 -2.9808729 2.883067 -0.11035101 -3.9514656 7.0404334 1.9920563 -12.253627 -0.6381646 -1.3000783 -0.0930517 4.5311985 1.8922434 4.515275 0.6015435 6.5308547 0.64094937 -2.7877057 -2.8061142 3.4987123 4.4423594 -8.290112 -0.47747707 -1.3208004 9.695222 -7.161062 -3.5897498 4.1755466 11.282736 -3.2319934 9.298306 3.2576995 -0.06349495 -0.6678736 -2.812741 -7.7789097 -7.0663447 0.28940353 5.915968 -2.1628835 -0.9275798 0.4987537 -2.9885573 4.043943 0.9302572 -0.736448 -3.9169796 1.3869996 -1.4091718 0.3943853 -5.619715 2.5223422 -1.3975128 -3.3450313 -2.3193977 3.4669185 8.810001 5.1484075 4.750354 -3.6126475 -0.38948452 0.9466165 1.0243913 -3.1799667 4.7195783 -3.3624048 5.823018 -0.23010242 0.62503 -5.781429 0.2311281 -1.4757922 2.0751812 2.170863 -0.8994491 -0.78574604 -6.4547124 -2.9319732 -7.0762024 -6.5328703 -3.5963452 -2.0042138 4.5253716 2.1140583 0.32924402 -7.4203258 1.4667789 1.7559123 -8.009985 -4.2220235 -8.319143 -2.9831386 5.9649477 -0.45063752 4.98282 3.6222315 -2.6196082 6.358523 4.454155 -3.9474673 -2.4942253 -0.72726053 10.92735 -9.664378 5.816706 7.778337 -0.016369447 4.4802647 8.594447 0.03599345 -10.245474 1.8684973 2.6627188 5.515194 -1.9673444 -7.3251305 -1.5449677 3.8663554 -4.043266 -0.45028204 0.3180696 2.1975768 10.062969 -4.0311246 1.0163746 -1.1502808 -7.131616 1.3632243 10.185511 -12.437451 -14.054181 3.7706404 -3.9214547 -4.928533 1.6132526 -2.0039241 1.6175013 -7.222611 1.3345935 -1.0090028 -6.224284 -1.3410314 9.163008 -2.104197 9.716957 7.377197 -6.461883 -2.4877126 2.8421564 0.97753835 6.738122 2.759996 7.496841 -5.91273 6.938243 0.3845364 -9.590031 1.1844913 9.908496 3.396047 -7.578512 -5.2964873 4.0144377 0.46588093 -14.725496 8.512569 -3.54182 0.5653399 8.583267 -2.4716988 -1.3477793 -1.0573288 -5.8233867 -5.25545 7.1805854 2.8210301 -0.176717 3.0705125 1.1441255 -14.878763 -0.3090271 1.3928132 1.7291806 2.372602 2.9665668 -3.7741005 5.7596736 3.5744123 -5.1204276 13.859544 5.496061 0.591303 7.902607 0.87657684 -2.79789 5.9293547 -1.7369715 -6.3500595 3.050828 -12.25447 -7.9230933 -5.660784 -5.488317 0.497023 10.03282 -3.964592 5.41559 -3.929419 5.409138 13.501017 3.4333844 -4.6538186 -1.300251 3.0288708 -5.866861 -0.8350125 1.7646168 -5.8047276 -0.7540862 -3.6781669 -3.902797 1.9738379 -8.600582 -3.527614 6.4095755 1.223814 -8.354622 2.7874641 1.5544093 8.310072 7.0935116 1.6951613 -2.9641242 0.56456363 5.336803 -0.86480796 0.18517825 -10.029572 -0.21205707 -1.0827328 -7.810196 4.0214415 -8.333828 -0.78385353 -2.6313 -0.7909008 1.1434085 9.015083 1.2708598 -2.2724972 0.97723293 8.334446 11.558238 -9.587589 3.7913396 9.81067 3.4287343 -2.3678687 -9.35787 -7.6756716 -2.1888785 11.872269 4.5045466 -2.111698 6.0008583 -1.2728627 3.9961312 1.6652524 -0.17758913 4.2383037 6.6871552 -3.139775 3.0942373 -4.7308025 5.3770223 3.025832 0.5034913 5.2562194	Malachite green cation is an iminium ion obtained by dimethylation of the imino group of 4-{[4-(dimethylamino)phenyl](phenyl)methylene}cyclohexa-2,5-dien-1-imine. Used in the form of its chloride salt as a green-coloured dye. It has a role as a fluorochrome, an antibacterial drug and an antifungal drug.
54685921	-0.6735271 2.8984141 -1.1413282 -3.29831 0.39746577 -6.908289 -5.090721 3.035049 -2.3173435 2.4066305 9.193807 -7.7326765 2.9973679 8.940526 6.295469 -1.0231769 4.2105 0.9436615 -10.233092 4.3932357 -3.678921 -5.3098445 0.77597284 -5.7875752 0.6720398 -0.9318227 1.203371 8.067087 -3.2989054 -2.8762217 -0.9017796 -1.6791526 3.2609618 3.2951334 1.963041 3.553194 2.5876024 1.7681341 1.0374309 -1.5561583 -1.4142954 0.60265815 0.043808557 -5.707571 1.9254417 -0.8541306 6.9264784 -3.3562648 1.4621856 4.5155115 5.729746 0.8971926 1.0100788 2.7304606 -2.3934608 1.2486392 -6.6024995 -2.692059 -0.6310377 -0.91154504 -2.9797764 -1.2359533 -1.4200284 0.85132873 0.23564944 -0.3132006 1.1401163 0.89596486 -0.40943566 1.076995 4.229449 -1.3955199 -1.0617303 1.1424617 -3.0984569 -4.6630526 -6.294513 9.404658 6.9131417 6.2705073 1.7888135 -3.6106355 0.4078078 -0.30179834 0.18598957 -1.358591 -1.8761207 -2.357768 8.159007 -3.690705 -0.74812275 -5.699978 0.7638147 -0.3892171 0.8838107 -0.28407606 1.563644 0.14962935 -5.9814887 0.5604171 0.7445402 -5.3895164 -5.7573 -1.2978725 3.010562 2.2079618 -0.31770307 -3.6738951 3.1980445 -1.9768428 -3.9220817 -1.885362 -2.4265358 -1.5237128 5.4618487 -3.066517 0.46723473 -0.6248955 2.0842216 6.545479 4.3002076 -0.81641215 -3.2859316 -2.9450393 7.1756644 -6.4990845 3.378895 5.6275635 -3.4382002 1.5600615 1.539001 0.20467015 -6.62824 -2.0456119 7.623256 4.951137 -1.3825538 -4.5785327 3.098861 6.5184855 -1.7770914 -0.16743268 -0.598392 3.7916484 8.563335 -6.995688 -2.0622075 1.010052 -5.120119 -0.7910189 6.542542 -3.04333 -11.25644 2.4565856 -2.2933056 2.1626797 3.0376556 0.72009146 -0.0020672977 -5.9732523 -1.6710192 0.94350153 -0.039158687 -3.151371 8.351209 -1.4623594 8.050811 4.3541956 -1.9420719 -4.371625 -0.41240492 3.252949 5.072543 -1.2872052 1.0663819 -0.60890424 4.475759 -0.6798702 -3.3047433 3.7725294 4.1077013 -2.4025457 -8.708036 -3.2490137 2.296212 -1.2700385 -5.6813145 1.5078171 -1.3003697 1.1707776 5.154756 -0.09372486 1.3230567 0.5475424 -4.326038 0.81456155 5.4621196 -1.9484706 -0.8152255 -1.2481217 1.6794156 -6.261989 1.8707962 2.303055 -1.425974 -1.1583279 -0.3867187 -3.9507937 5.2693553 0.68533635 -1.0851169 5.749548 2.0177763 -1.0531106 3.5264502 -0.35238823 -0.60522276 2.3220918 -1.4472888 -3.4385297 1.3741326 -5.5408745 -6.1656647 -1.9836117 -4.821077 -0.22235574 5.1194973 -2.1616042 0.6804327 -4.4362893 4.1404114 8.549351 3.616884 -2.1295815 -4.218106 -1.3699262 -2.9496267 1.0252459 -0.5657473 -3.7502205 0.32084528 -4.726848 -3.5692244 -0.061897963 1.911736 -0.027486145 1.0188786 0.06874849 -2.7998972 2.2362206 1.7288554 6.291298 2.1117394 0.9084558 -3.3480608 -1.3963501 2.9670908 -3.9336057 -0.5660965 -5.676683 0.9279473 -5.3082967 -5.720143 2.9452772 -7.152379 0.6986703 0.6969758 0.57936776 1.1071639 4.099097 2.2091093 -3.2861035 -0.49841774 8.138938 5.584435 -1.3974881 4.0424385 5.9105854 2.54227 -0.89821184 -8.170576 -3.8887987 -3.8805783 5.8823137 5.258923 -3.496727 2.8030422 -0.2593586 5.7423167 3.6022944 -0.23143126 1.0869876 4.523662 -0.53990525 2.0504353 -3.2217402 2.598903 -1.973201 1.9346718 2.6522453	Hispidin is fungal metabolite first found in basidiomycete Inonotus hispidus (formerly Polyporus hispidus). It has a role as an antioxidant and a fungal metabolite. It is a member of phenols and a member of 2-pyranones.
83823	-2.6336145 6.4255757 -3.1086829 -3.6721091 -1.8131363 -9.171893 -4.792648 5.1492243 -6.655133 7.332 4.1803603 -6.8517075 1.2678916 4.6580653 3.9673014 -2.6072032 5.746395 -1.2374241 -13.617413 6.3596854 -7.0409393 -4.3941565 0.20862569 -12.300867 -1.7419498 1.5382313 -0.19566324 11.248977 -3.0981383 -10.819932 -2.8376927 -0.9182704 2.032466 8.8566065 2.2978172 8.072241 2.3489034 9.633447 -1.8599982 5.383345 -6.4805536 2.6289132 4.566 -5.3886247 -8.171056 -0.82554764 7.9155617 -3.9796174 -2.041166 5.250859 8.031603 -0.59399486 5.270095 3.304866 0.26911178 0.8141196 0.06031963 -4.1521163 -3.6736703 -2.9481578 -1.8768936 -4.2341123 4.2060466 8.699231 -3.9201214 3.6527534 -0.38690722 -1.2618487 0.42081094 1.5876539 0.59657896 7.697714 -6.660504 3.2604988 -2.9497101 -1.051231 -4.1720924 5.8194156 6.777965 6.995339 -0.27094552 -3.6007185 1.7014346 1.8116865 0.14472625 -4.125821 3.4890413 3.128032 9.124741 -0.3757842 -2.4638808 -4.3932877 0.08425395 3.898614 -0.7325505 2.598637 -1.280411 -1.1324806 -3.7395685 0.037184387 -0.7328256 -3.3538923 -4.880202 -4.2511497 -0.21686438 2.2823133 -2.946921 -2.7135193 1.5397468 5.1267314 -5.2839704 -5.2390018 -10.572809 -6.4490404 4.7053914 -3.5752325 4.095418 6.695909 -1.7692177 7.0766864 2.4096348 1.0804001 -7.0941796 -2.7204187 5.685999 -11.453813 8.473081 9.18196 -0.68371344 4.480184 9.975736 -0.9904288 -12.7465725 5.2747116 8.504688 3.8923032 -1.633701 -2.631835 9.931154 2.505262 -8.045899 1.4351463 -0.7958772 5.768308 13.891991 -13.750597 -2.341054 5.0256896 -8.279519 4.812201 8.718167 -9.80163 -14.9512 5.145012 -1.9207249 1.0326093 6.3191447 2.895909 7.6769238 -8.032829 -6.3015747 0.00688741 -8.527607 -5.1120386 0.8465184 -4.265892 17.56952 9.669142 -4.897418 0.7831085 2.542545 1.9687309 8.712454 3.466105 3.7193556 -7.2902527 13.235003 6.237507 -12.613415 -4.037858 10.641525 -2.698126 -9.813531 0.6725372 7.067655 3.1658766 -9.923789 5.3762264 -2.6126592 1.9726338 11.975501 2.6731768 1.640028 -3.4678307 -3.2530055 -0.28560928 6.339615 1.2437314 -0.019123882 0.3665134 -3.2519708 -8.314853 3.70974 5.1784134 0.4885775 -1.7411269 3.2165325 -1.3236338 5.6328545 5.333089 0.6648954 7.759048 3.0453556 -0.20940831 8.0969925 1.8655597 -8.204359 3.5755455 5.0231476 -2.5269594 1.199518 -5.3780513 -8.218538 1.6267207 -13.8183365 -2.1618326 3.5046356 4.0362744 -0.75191045 -1.8926073 6.804953 11.351456 -1.7327222 -2.2241855 -1.9505755 2.8819742 -0.16040337 -0.0037462413 -3.6492121 -1.6325232 0.79718816 -1.8233736 -3.220124 0.82839763 -0.95734644 -4.980178 2.3692045 -0.28237495 -9.213044 1.9419569 6.893042 7.2040763 3.1485772 1.4425173 -5.4141283 -0.9750881 6.8331943 -6.522686 -0.003982693 -4.779757 0.2598039 -2.146285 -4.4147816 0.81917155 -3.5722203 -0.29803732 1.6422768 -2.282455 3.0519047 3.5375109 -1.078418 -1.4163787 5.1334224 9.978545 14.566357 -3.7898169 -3.0042915 1.6974816 -3.8875446 -4.291757 -11.741579 -7.02925 -5.812123 3.7386367 4.1798434 -4.5356293 6.418277 -2.6084247 7.5983453 1.1503441 7.9088087 -1.0040469 10.103644 -6.5164433 0.14675815 -11.438678 1.8522311 5.2345057 8.015862 5.6109395	Orphenadrine citrate is a citrate salt which comprises equimolar amounts of orphenadrine and citric acid. It has a role as a NMDA receptor antagonist, a H1-receptor antagonist, a parasympatholytic, a muscle relaxant and a muscarinic antagonist. It contains an orphenadrine.
92136130	-0.5837524 2.4140513 -0.8639815 -0.2562687 -0.75425625 -4.744852 -1.8661714 2.1177285 -1.7919612 2.5821877 4.446444 -3.3200183 -1.1367568 2.144288 1.3090339 -2.8722596 -0.3744028 -0.33072543 -5.8808155 2.1183145 -4.3859086 -2.3603387 -1.2600847 -1.8587713 -1.8258133 0.065282464 1.6144497 2.3645742 -3.5566974 -1.3366424 -1.6982071 -2.0019906 -1.4602593 3.0688748 2.4954162 3.3270135 -0.5692222 2.0969863 -1.9292433 0.6822857 -0.364932 -1.7733257 0.86442906 2.0581284 -3.3228774 1.4312124 2.5876966 -0.9215188 -2.6795344 2.608631 2.4288328 1.9761423 2.9632072 1.8058501 -0.51235867 1.6317017 -1.7454003 0.8569976 -1.5368532 -1.7632364 1.5951273 -1.2943239 0.69676745 0.34135646 -2.432601 0.9334945 2.1054142 1.1054478 0.88415676 -1.3603095 2.3181849 0.11706932 -0.7076073 -0.24080722 -1.5507098 -1.3243749 -2.639597 2.642276 2.7181683 3.8405328 -0.79996157 -2.1655982 -0.64065474 1.6159481 0.02691283 -2.1274304 -1.9199487 1.5676271 3.2129238 0.4760353 0.10522505 -0.26192805 -1.5836476 0.9072726 -0.86821026 1.9881988 2.5222287 -1.4209646 -1.918614 1.5477442 -1.0058303 0.6160049 -3.2563944 -0.38175032 -0.09060943 -0.42046183 -2.5134907 0.18334678 1.5416509 -0.14177367 -5.9238358 -0.9049579 -0.74703497 -1.314951 1.0638154 0.7582567 -0.74706537 1.1803415 -0.42465964 4.5309453 3.202572 0.6167104 -2.979652 -2.4606044 1.4477946 -2.148443 3.6932678 1.4579172 -0.7958324 0.7620876 2.7884705 -0.58387786 -0.35316086 1.0299165 0.9747423 -2.1645825 2.7788792 -1.8173441 2.8264325 1.0494514 -1.5985763 -0.23566511 0.59773743 1.8675487 4.761267 -1.3045024 -1.6463064 2.9162943 -0.019008234 -1.1854622 1.7478805 -2.1090527 -0.88014543 -1.4078104 0.92514944 0.35878402 1.3780938 0.24721697 1.9077686 0.3180299 -1.4912573 1.9364338 -1.351579 0.34025633 1.9695199 -1.1885616 1.9961549 -0.05659275 -1.6263623 -0.2706206 0.9598176 2.9493825 1.282329 -1.1384131 -0.7714789 1.2402359 4.320348 3.3327098 -0.89134485 -3.173316 0.0050109625 2.7129993 -3.1674147 0.27414352 1.1039444 1.6171583 -0.074968286 -0.15226033 2.6038992 1.3008845 2.6357927 4.2123365 2.0578558 0.48808038 -0.87753487 0.20227256 2.7098475 1.0008433 -0.21744284 -0.72582585 -1.5685705 -3.0640574 2.8255768 2.650819 1.8793851 1.5318811 -0.38051566 0.23903139 2.7940934 2.164263 -0.68834156 0.3016688 -0.22985488 -0.25229466 0.6971686 -1.222225 0.66021866 -2.0259962 -0.86331266 -1.5367842 -1.9186432 0.4904777 -1.6717042 1.6299382 -1.3776118 -1.8239982 -0.96745 1.4242629 -0.83008456 2.1835217 -0.61774373 2.35418 0.08025249 1.4774742 1.6789334 -1.417759 1.407713 -0.83816564 -2.3262765 -2.266538 -0.3935007 -1.2776486 0.09532079 -1.2943434 1.335948 1.7159613 0.8903259 -0.6238884 -1.6666183 1.3583221 1.4074525 1.867298 1.3697867 1.7257351 -1.8032831 -2.0234895 1.3874718 -1.4301289 -0.17694724 0.062960446 2.126565 -1.7821378 0.6500025 -0.07006066 -0.009839319 -0.76149976 2.0758576 1.332764 2.1684191 1.2215751 0.8017938 -0.98924667 -1.1000696 2.294192 3.5642266 2.0226753 1.3921387 -0.5347682 2.7007427 -1.128009 -2.8338406 -0.33507416 -1.7692271 2.398416 5.8595037 -2.0580816 0.98398453 0.38836518 3.9560637 2.2025704 4.1910577 -1.4566884 3.38411 -1.9979683 -0.7385922 -0.95381945 -1.8673229 0.46612754 3.2291296 0.4913598	D-3-sulfolactaldehyde(1-) is a 3-sulfolactaldehyde(1-) in which the stereocentre at position 3 has R-configuration. It is a conjugate base of a D-3-sulfolactaldehyde. It is an enantiomer of a L-3-sulfolactaldehyde(1-).
4906	0.87117887 4.428405 -0.6495395 -5.25968 1.0614469 -2.9291017 -3.242132 2.7302287 -4.2101345 1.3280008 5.4364624 -4.475375 2.2348776 1.7521861 1.0259115 -3.1824167 1.1123335 -1.1114872 -5.8896976 2.7808297 -4.3490534 -2.6961575 -0.10144255 -4.836406 -0.3938717 0.056058794 1.9936728 4.611811 -2.260162 -5.472701 0.15910186 -1.8121167 -0.02579005 4.221606 1.0614741 4.958502 1.57227 3.7065773 -0.95212984 3.2318017 -2.060505 0.57424355 1.080318 -3.4015954 -4.1144776 -1.2400206 4.1102333 -1.3145097 -0.104132384 4.151291 4.8419237 0.9765793 1.2286 2.6995723 0.08684221 -1.7257668 2.3175552 -1.5430676 -2.5311177 -0.76179624 0.053380445 -1.0831205 2.9541938 2.4820256 -1.7513912 2.487075 0.77179706 0.99886745 -0.56311214 0.6845653 -0.02433294 2.3942816 -4.4444237 -0.012259245 -1.9150999 0.4339167 -2.8492017 1.6002142 3.0560863 4.919835 -1.8822777 -1.7654876 -0.5182581 3.330434 -0.17580605 -2.491438 0.08981085 -0.6720573 5.3651695 -1.5322964 -1.6142945 -1.379273 -0.61110395 2.8924472 1.0024742 2.4209898 0.4324602 0.87192565 -2.8194094 1.8275299 -0.85260457 -1.6012659 -3.0418334 -0.81703144 0.34620798 -0.26378888 -0.94265956 -3.3073366 0.03889417 3.3221455 -4.0453053 -3.7485416 -4.328709 -1.1677663 2.469624 -2.282382 2.757101 3.476059 -0.30336782 4.208312 2.3573303 -0.5013333 -2.232751 -1.2395288 4.6770773 -6.015197 5.404003 3.6841037 0.07798696 2.50181 6.2583785 -0.17589152 -5.868931 3.8654017 3.4385874 0.26910987 -2.3059707 -2.0627599 4.6516953 3.6209574 -1.3059975 -1.9574653 -1.5159101 2.3561218 6.3287725 -7.2040997 -1.4819111 2.913039 -4.7872715 0.90108013 3.608175 -2.4209576 -6.236881 3.0087445 -1.030612 -1.6677063 2.3756804 1.3610444 2.4988115 -5.3589945 -3.3541303 -1.1444178 -4.636663 -3.4695082 3.9910111 -2.554862 5.9635673 4.088936 -3.2936919 -1.3157946 -1.1747882 1.98488 2.8522496 0.61460054 0.75052273 -3.0285342 5.5558677 4.052112 -6.61119 -4.755927 5.4719553 -0.017199244 -2.2805607 2.0328307 3.5032008 1.9517164 -3.439962 1.9964089 -0.65458226 2.3429377 3.5599012 1.410676 -0.5217979 -2.2242405 -2.273034 -1.8922423 1.7224457 0.40388054 0.5717592 -0.6397131 -0.640363 -5.208957 1.577167 3.4828312 -1.191689 0.16313459 1.5457852 -0.07747299 3.4983444 2.8207603 -1.1039882 2.9374397 1.2138346 0.4054824 1.9204389 1.5018349 -3.3196354 1.5238979 0.53056043 -1.2350438 1.2083869 -0.9584947 -5.111361 0.17210768 -5.918464 1.2927394 2.429853 -0.096992016 -1.2049874 -0.49293533 0.6615473 5.261203 -1.9262139 -3.3042364 0.15845278 0.6567997 0.4120674 0.024593819 0.020129366 0.045324787 1.5930164 -0.36049932 -0.30248988 -0.77681714 0.36423767 -1.6528134 1.6923524 -0.7623178 -3.9150777 2.5658622 2.4919481 4.0802326 2.6411018 -0.46752727 -3.2311747 -0.66662997 3.9223704 -1.0850209 1.0513015 -3.0662806 0.7375613 -1.7964946 -3.7473252 0.91828835 -1.5873157 0.9960229 0.5629104 1.4624529 2.344352 0.94182926 1.3396434 -2.0690408 1.8593353 3.4660218 5.430839 -4.1360335 1.4191372 3.2858503 1.0845284 0.08515777 -5.1691556 -2.7251604 -2.5454912 4.8646984 4.4348717 0.06445508 2.4351857 0.10286305 3.2769866 -1.217231 4.1830654 0.3002433 4.6839623 -3.5408242 -0.3586892 -5.392605 -0.18070912 1.4998926 0.11347374 2.6281571	Prilocaine is an amino acid amide in which N-propyl-DL-alanine and 2-methylaniline have combined to form the amide bond; used as a local anaesthetic. It has a role as a local anaesthetic and an anticonvulsant. It is an amino acid amide and a monocarboxylic acid amide.
11966292	-0.48738843 5.8974123 0.10877504 -2.176973 -0.57259685 -11.0420065 -1.2551625 0.61805737 3.4518485 2.9778943 0.9348825 -8.605909 -5.628336 6.6998334 0.26029593 -1.3639528 4.3634353 -3.5086045 -15.9590435 7.2086515 -6.252811 -9.927466 -6.9094815 -6.446846 -6.420957 4.45962 1.165098 10.058143 0.23276706 -5.6443257 1.552328 -2.5611277 1.2198784 7.777462 12.653911 1.8515174 -4.555892 8.144512 -1.0571816 2.7663198 -7.9837627 -0.54608774 0.60923433 -0.82882345 -5.5205903 -1.2973351 0.5999229 2.5130575 -0.22337678 12.650185 5.744191 -1.094512 6.2039185 1.6267602 7.6226296 0.9912224 -0.13682099 4.0025883 -2.2344303 -2.3134184 1.1205999 -7.6344676 0.8296948 7.5825267 -2.7087357 -1.0747023 3.912797 4.7364736 1.295575 -6.1721187 -0.00921528 4.7663016 -5.9710774 1.4667517 1.5609853 -5.0364566 -8.785577 10.2379875 0.9238577 3.816199 -6.0269623 -5.9379454 -2.860115 4.6660485 4.0088615 -3.167849 4.641717 1.3172662 9.91407 -6.6362224 -0.18216898 0.3312057 1.0054058 0.7392332 -2.23815 -0.08711961 1.528261 2.001394 -0.66967535 -1.8079019 4.8631077 -2.461559 -10.291233 -1.9033959 4.900996 3.028363 -2.6473758 -0.16287 -0.52449507 6.465865 -5.908235 0.7875718 -0.992027 -1.8119844 8.301918 -5.6788425 -1.1452018 3.3259816 6.355227 7.4064217 7.125411 2.8433628 -8.893527 -2.518948 3.4574718 -14.672316 12.485486 8.186025 -7.973247 5.9475217 4.754734 0.38138843 -8.782923 7.9550624 14.055125 2.699282 5.833366 1.8798442 13.495872 8.332537 -6.006772 -0.62789446 1.0283656 5.5264983 12.782697 -7.0050554 -5.8876824 10.961694 -8.13558 1.5787972 4.8603697 1.0653025 -10.240961 2.025433 -0.9705813 2.805251 12.42527 6.9000015 13.58698 -5.106817 -13.509826 2.11529 -6.6235266 -4.784487 1.9173591 -3.944146 17.323885 6.127225 -6.0976686 1.1190233 2.2701814 7.6050076 4.66735 -0.8446719 -2.4516304 -1.1819162 7.699289 8.977896 -4.582742 -2.7623026 -3.0734575 1.2000194 -8.070496 0.6418727 5.1035547 -1.3226614 0.94728243 -2.9149516 3.2423425 2.9421513 6.186228 6.8516927 2.6434872 1.0776739 -1.2280273 4.917408 3.2193186 3.1113825 2.7293496 1.232923 -1.4815217 -0.576418 4.5093412 9.297228 3.2800856 -0.708261 -0.14815408 -0.020871922 -0.19716199 4.86212 2.0954485 -1.7278349 -3.1437654 -5.23266 -0.44654736 3.0766523 -3.016911 -2.5642607 2.9660351 -3.7595894 -0.16231823 -1.0111804 -3.3351114 7.233645 -6.1509542 -5.2188177 -6.3123827 1.4947714 -1.763514 2.2497036 1.6942848 0.22926545 -0.27283028 -0.36134052 -0.7901468 0.7604296 9.582789 0.18537372 -7.2125764 -3.883988 -4.0081553 -2.580096 -2.9508126 0.25337988 4.7153907 0.056829914 0.43117166 -2.0507994 -3.0088482 -1.7036994 6.5810704 2.409371 -5.18689 4.2301598 3.322736 4.4092345 4.943922 -9.300599 -4.614786 0.7903777 -3.9608223 -5.431693 -0.2007043 0.68800026 -0.13364565 -1.3994461 4.602046 -0.94932944 6.551932 -1.8969128 -2.0493226 -0.49153477 0.3744287 1.7733825 10.196241 8.507474 -1.1103714 -5.2887897 1.5907164 -0.92976624 -4.3314233 -2.791209 0.6197906 0.020810276 7.1149487 -5.6709447 -4.9442496 -3.167131 9.735934 2.5853095 3.4364674 -4.0475283 13.374382 -2.8209918 1.4014368 -12.220922 1.0798426 -3.3466449 4.662781 5.8319597	(-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside is a monosaccharide derivative that is (-)-11-hydroxy-9,10-dihydrojasmonic acid attached to a beta-D-glucopyranosyl residue at position 11 via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative and a dihydrojasmonic acid. It derives from a (-)-11-hydroxy-9,10-dihydrojasmonic acid.
72551550	12.911903 29.426094 8.519886 -16.544165 5.953367 -30.68107 -12.05404 18.249619 -9.59563 22.858334 33.834557 -23.670605 3.2183108 7.8822045 7.499209 -15.105504 8.959531 9.433059 -45.704277 13.880467 -23.44139 -19.567577 -15.978726 -30.894936 -23.641577 17.264275 6.5219417 32.469765 -15.340986 -21.948883 0.2354275 -11.055911 -4.1929407 20.757235 37.094902 18.898302 1.1668681 34.646065 -2.380276 14.084191 -11.450653 -16.700027 -7.1753416 -9.462737 -29.808655 4.3876996 6.459634 2.9945993 -7.939913 15.1837435 34.67658 8.2017355 24.336622 18.203672 23.08741 -16.054634 1.7328861 -0.42435527 -7.946503 -17.89602 5.6579623 -27.603992 7.95107 31.422966 4.864797 0.4598914 9.556456 0.60281944 11.0049515 -12.20557 5.3147984 2.498315 -23.86039 12.124344 -3.785916 7.958375 -20.540403 19.42595 11.912124 8.994464 -16.056166 -9.38799 3.0048718 22.835135 6.57476 -4.0186453 12.703693 8.400199 32.60676 -20.584776 -0.11101864 5.525549 18.332216 -2.493806 -10.419894 -1.3154746 12.885086 -0.44913715 9.417531 12.610898 17.122412 12.456798 -18.3108 -2.9184637 -15.612461 6.05166 0.45725083 1.4506843 15.240457 33.401917 -25.671604 -0.3444925 -27.835615 -8.846878 14.968925 2.659013 -13.7871895 11.07908 24.34215 26.567667 40.57209 -0.651262 -22.792604 0.65466213 24.607353 -50.346363 40.827065 36.1404 -8.512863 34.732693 28.85563 -13.466083 -22.665073 21.783873 35.279484 -5.942971 14.632632 0.4946409 42.561165 17.946436 -7.123447 -6.162978 8.599143 23.020607 40.293045 -44.338074 -9.965833 41.595543 -33.37075 1.0911489 14.888433 -1.5618273 -35.507053 5.2000856 -11.211639 8.637263 18.537176 33.862602 43.064205 -13.422355 -27.279057 10.842584 -23.115505 -19.20822 24.294403 -8.359655 29.392252 27.003262 -22.184408 8.658989 7.5083694 23.435183 9.236256 -2.7790968 0.81176317 -3.8857915 41.19683 13.752792 -12.544561 -17.298344 1.9204932 4.17939 -13.169913 -3.7125926 22.741488 4.639729 -8.441103 -4.9298077 12.411858 12.222735 16.48663 29.802593 0.94691217 -4.634181 -4.20822 12.672365 9.559722 3.987682 6.662163 2.66163 -11.198862 -8.683617 14.681993 16.635338 9.481415 -6.7742543 3.8146052 -9.97769 16.638123 9.063525 -3.8022964 5.774426 11.925064 -11.343603 2.5330124 5.1563506 -4.4972806 -2.1873422 22.598223 -8.203901 -8.788856 6.0818396 -16.934698 11.901487 -43.193455 -3.1525114 -16.407202 -3.5023487 -7.701933 8.753967 4.608841 15.808352 -8.321561 -14.906587 6.3567815 1.7591316 34.76045 -7.897995 -13.288323 -11.262787 3.8372238 -3.9634976 2.8800874 -11.6629305 14.18875 8.135209 0.6280824 -6.7564545 -9.895773 18.153477 26.547787 9.688868 4.22305 3.7369158 2.9959834 -0.2329599 18.729721 -24.846241 -19.225912 -12.260797 5.4594793 -15.339496 -7.0777607 -10.56767 12.166951 -1.796328 14.165405 -4.677371 23.538109 -9.990765 -8.813125 1.9323555 12.259662 2.593783 18.912878 25.247972 -3.188346 -12.693811 14.380804 -4.8982067 -7.9696164 0.21671116 -14.892624 2.7624784 25.526848 4.04237 1.9307578 -13.405061 17.455162 6.4762964 23.322535 3.9601886 21.927639 -7.615305 10.91108 -20.639784 2.4437952 10.05583 7.595004 11.222024	(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA.
99223	-0.56561 3.0852304 -1.8137314 -3.6291225 -0.11481194 -4.533874 -2.4161923 3.6531107 -2.509255 1.7627692 2.9183407 -3.9452827 1.2617936 1.3736887 1.7539275 -2.268239 2.0539746 -0.06961051 -5.061406 3.1016698 -2.940364 -2.948414 -0.37855327 -5.3352866 0.3656893 0.48531663 1.5782297 3.9985342 -2.380879 -4.761572 -0.87190926 -1.5259255 1.8015368 3.9896588 -0.49288675 4.530017 1.769182 3.283945 0.2574756 3.061347 -2.7812803 1.9931169 0.8097228 -2.4169104 -2.845024 -0.9951788 3.6555636 -1.5699224 -0.70699054 3.4674323 4.177426 0.271224 1.9936486 3.1950974 0.8469018 -1.16335 -0.35572615 -2.3227956 -1.8482984 -0.5272808 0.5668087 -1.3955855 1.2825195 1.4848638 -1.9957982 1.4071622 0.6464941 0.4982649 -0.25557297 1.361192 1.735774 2.0699654 -2.7737296 0.7342661 -1.8996177 -1.1060581 -3.2244382 1.2559018 3.0975962 3.993493 -0.19501081 -3.3722124 -0.09510815 1.4165661 0.26075214 -1.9871196 -0.5147374 -0.11060202 3.4367878 -0.7737201 -1.6066602 -1.6394928 0.058894232 2.517733 0.9108812 0.44716415 1.3524989 -1.2502328 -3.638076 -0.25814041 -0.7861812 -2.0473297 -3.5343022 -1.8005266 1.0834491 -0.1919882 -1.3475239 -2.944726 0.5120295 1.7015753 -1.7083851 -1.7558491 -2.939024 -1.2545235 2.3509212 -2.4127297 2.8607478 2.002053 -0.937335 3.8782828 0.982304 -1.0079154 -1.6408789 -1.3567044 3.3071635 -3.5543313 3.7876596 3.4107802 -0.41683728 1.608512 4.211543 1.1113391 -4.6848435 1.8201375 3.3297153 1.0462898 -1.6526486 -1.8570955 4.484805 3.2924433 -1.4796634 -1.4157405 -0.8338342 2.5071015 5.554694 -5.9684215 -1.3050984 1.8694794 -4.166388 1.285975 4.3119764 -2.9874668 -5.9754095 1.5117574 -0.18720786 -0.4476815 3.5073447 1.1946064 2.1938057 -4.1300263 -3.7564964 -0.7672994 -2.1110377 -2.2110457 2.836676 -3.0439668 6.0755863 3.003633 -3.5075386 -1.3698579 -0.5419555 -0.59213173 3.7234638 0.86311096 1.2162294 -1.8732929 4.088811 3.1576343 -3.612079 -1.7965738 5.238123 -0.5681686 -3.611488 0.9349061 2.3725872 1.5086352 -4.2953835 1.5961868 -0.4168096 1.8383904 4.646127 0.0062600225 -0.09098334 -1.3530169 -3.4085653 -1.1670942 2.8012335 0.8922701 0.485364 -1.1740091 -2.2723053 -4.2082534 0.44720092 3.109831 -1.7904565 0.1832413 2.0987864 0.027358243 3.71513 2.9893553 0.07174796 3.8997672 1.0028151 -0.81000704 3.6231463 0.5083345 -3.409395 0.5614189 1.1907991 -1.2353394 0.9244874 -0.9313905 -5.26237 0.4670156 -4.2428026 0.9340347 2.9762967 0.7765912 -1.1731328 -1.1185087 0.868731 4.7276473 -1.4926693 -2.6185281 -0.2923701 1.1780208 -0.36476225 0.3542221 0.20648669 -0.2187852 1.2928942 -0.83888465 -2.489751 0.8096963 -0.7502302 -3.3208244 2.2097657 0.37350982 -3.6822054 1.2480569 3.5617495 3.5088677 1.3727968 -0.14861396 -3.3179119 -0.05508157 3.4617674 -1.3437957 0.5849434 -3.9953008 0.3535821 -3.3085942 -2.5583234 1.192775 -3.5924604 0.2920758 0.0042955 0.84552836 1.0307076 0.78695685 -0.20818004 -0.2754654 2.5525465 4.938036 4.8685956 -3.570466 0.06667854 2.6090317 -0.7795248 0.25538987 -4.9985642 -2.13075 -0.6943842 2.8924687 2.6785793 -1.9825517 2.0756512 0.12466405 3.1722896 -1.4686533 3.9339802 -0.83833694 4.1724 -1.9260169 -0.23106578 -4.78512 1.4086382 0.5586193 2.3122668 3.6704915	M-methylhippuric acid is an N-acylglycine that is the 3-methyl derivative of hippuric acid. It has a role as a metabolite. It derives from a N-benzoylglycine.
72551462	7.6417103 23.736649 5.2244854 -11.426602 8.528943 -27.822933 -4.5938883 19.048517 0.8606315 16.212067 18.66043 -20.361431 -0.095887095 6.930825 4.9851065 -10.541988 6.827474 4.0481462 -40.109734 14.088912 -22.969164 -20.191044 -18.016367 -26.124172 -18.44965 12.57133 5.0573783 24.912354 -11.52103 -17.6612 1.1277465 -3.6784286 1.9615525 20.078909 25.509708 12.766148 0.27351576 28.990303 -2.1932414 8.225504 -13.430531 -6.307247 -6.1142387 -8.988141 -26.870522 0.52943176 5.20847 2.9875014 -2.7291226 15.467353 25.018038 3.4136612 16.875309 14.812342 21.117857 -11.434936 3.818723 -0.70953983 -7.126403 -16.39695 3.6328442 -21.27194 12.669791 26.82165 0.1286071 -0.56108844 5.4593596 0.2858159 7.799818 1.3148711 1.073741 5.9224157 -24.263454 14.240116 -2.2891216 4.577645 -18.109476 14.802956 7.5516605 7.540394 -14.291313 -9.742643 0.5968885 15.239414 3.613292 -4.0618057 15.114236 8.194681 26.171371 -15.272879 -2.4144268 2.8622527 12.599405 1.9386475 -5.565464 -1.4064225 14.217396 -2.7395246 9.977989 8.827431 14.495048 12.747521 -16.182056 -3.1740167 -7.1045914 2.1203146 1.8023593 2.558584 10.456666 28.678005 -21.821737 -0.08249757 -19.33185 -4.3646274 14.195744 -3.7679183 -5.427835 6.2577157 18.20391 21.161373 26.523615 2.1783278 -28.911318 -0.5659472 14.382908 -33.238453 33.797222 24.39569 -5.424323 25.740654 22.543798 -5.036431 -20.842457 22.132305 32.17131 -3.6547036 10.664128 2.53861 37.27455 15.738993 -7.4423046 -4.7740574 5.174984 20.44732 35.45311 -34.745956 -10.525291 33.95602 -30.786749 4.851143 17.755869 -0.60482335 -29.757227 7.175691 -11.646171 8.838609 23.855999 28.878456 35.299675 -12.603171 -21.822472 3.5888746 -25.954065 -15.446277 14.968652 -9.693629 34.229942 18.908978 -18.510876 3.629738 9.237396 18.955347 11.558254 -5.478893 -0.5602144 -6.074401 34.94741 12.940795 -12.090265 -14.211017 2.237084 -1.3996576 -10.486745 -1.0654398 21.56793 5.781429 -4.025026 -4.3837476 8.102536 5.770623 16.944847 22.169928 0.76489174 -5.633506 -4.4611125 10.178658 4.152872 1.5988278 1.9094044 -0.42671514 -12.191443 -10.603725 15.018341 17.42355 5.2602916 -3.3391125 2.7458632 -4.66747 12.817647 13.099589 1.5948951 4.904913 4.9669 -4.2550774 1.2178898 10.2318 -10.440239 6.3292418 19.411741 -5.705995 -6.791052 -2.7401223 -11.288773 12.21708 -31.66778 -7.8504305 -11.119622 2.1540782 -3.4689143 4.613571 0.49728286 14.057261 -10.467748 -8.959955 0.66951406 1.6597941 26.699715 -4.072531 -7.834551 -5.9723988 4.3872514 -2.2920535 1.544832 -7.476035 15.263251 1.8917036 1.8575912 -11.130929 -7.6899357 6.157472 19.77773 7.543058 4.324432 3.67707 -1.5358661 5.0158825 10.558029 -26.280119 -11.407813 -5.562859 -1.692445 -14.051912 -5.4871554 -6.097267 10.778158 -3.0923874 10.438303 -2.781339 15.566826 -9.049289 -4.0475307 2.309075 12.068469 -0.8832483 22.348375 15.651814 -6.8305407 -16.163437 6.4775467 -2.1329744 -3.5852387 -5.814486 -10.291304 -0.53615046 19.484324 -5.902074 1.0541313 -7.6363754 14.370834 -0.37585464 19.365107 -2.4594333 19.552979 -6.831962 5.158562 -23.19915 2.2482178 8.526532 9.265801 11.193435	(3R,13Z)-3-hydroxydocosenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z)-3-hydroxydocosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (3R,13Z)-3-hydroxydocosenoyl-CoA(4-).
9800579	6.921756 5.875567 -2.109564 -3.1557357 -4.732844 -5.613178 -5.1004834 0.49373114 2.3099475 7.3765593 6.56195 -5.295915 -0.9119983 8.546062 0.30957413 -0.31960213 12.388472 -1.2826297 -9.182128 7.213648 -5.946775 -7.8651123 -7.901613 -1.6729572 -8.507432 1.2624619 1.0808601 15.306007 -1.8325912 -6.7476816 0.38238692 1.7950348 -0.6193204 7.18616 10.754033 0.14239913 -1.6858877 6.6105776 -3.3846612 2.165399 -6.8422933 3.4924667 11.194767 -1.2031165 -3.1568074 -2.6393728 3.043384 -1.021219 -3.3773656 5.963093 6.290424 -4.040134 5.2294807 0.14445545 2.7179024 6.7511377 0.0040046535 5.400401 -2.417288 0.54855156 6.0252204 -6.612352 -2.810105 11.225966 -5.2209764 -1.2854674 2.5943682 3.941595 5.0362735 -3.0976043 -4.5024233 3.8412364 -4.881517 -0.23414956 4.1796827 -6.7893434 -3.7473545 9.955464 4.342884 5.917763 -4.637414 -4.1295257 -1.004069 8.398076 2.87449 -7.753293 2.9028797 -2.473771 12.707532 -6.7358637 4.7636204 -0.7634285 -3.4275842 4.3706756 -3.280951 4.7891064 -1.1804159 -0.7325407 -3.7499607 -2.3837132 0.32704067 -9.958925 -9.410253 -0.7452003 4.2460117 4.6749434 -8.483167 -10.427566 -6.4388294 9.675664 -8.699339 2.6244454 5.1838813 -0.08465622 6.2301025 -5.0109215 0.3648721 0.19349064 5.053064 7.5034456 3.1147192 2.7410204 -4.784616 -4.480113 8.421776 -11.858085 11.184662 4.7895093 -3.747392 9.100796 5.0490026 1.3759217 -10.081364 3.5964756 9.086643 2.7865233 6.229035 4.452314 9.860729 8.161252 -5.9850445 0.63421553 0.34160656 5.957485 2.086839 -5.6474357 -7.01519 7.4007063 -4.9688997 1.0993819 -2.4480777 -1.1208143 -7.231366 1.0142784 3.860935 -1.3047228 7.650588 5.396186 8.949064 -4.053175 -11.058537 1.4972618 -8.582042 -4.222936 -10.629615 -4.3059645 10.961772 3.7548256 -6.269262 -1.6242442 -0.04947988 3.4546492 1.6136682 2.056041 -3.128405 -2.3589132 2.0183854 9.143638 -3.1949005 2.2546282 -0.7944293 4.9527555 -8.345702 1.4990265 6.288874 0.4940349 -2.418807 -0.34240794 2.732518 3.6496913 9.003302 8.329435 6.131248 -6.299723 1.5890374 2.180868 7.679139 1.5937569 2.1556103 3.4217556 1.2581055 0.6484548 6.425193 8.185108 5.1030374 5.934368 3.9031024 0.8493779 1.556168 7.6290045 0.092717044 -1.4599789 -4.3931084 -6.699544 4.3443727 2.27702 -0.42234242 -6.885932 0.15064912 1.9721999 4.921393 -4.042363 -6.257121 2.3065422 -1.1199789 -6.4657383 -3.597697 2.3690484 -0.97840923 5.6440606 -0.04595209 -1.5477222 3.530763 -1.9282665 1.0672519 5.189431 6.3270106 1.261934 -1.7504209 -7.3425474 -5.3468046 -2.5851688 -4.454342 2.1636214 -5.5214043 -3.1433847 0.3235892 5.5791087 -3.2887414 -4.734026 4.6357355 0.9277515 -3.1051335 0.99729824 -0.6410103 7.226895 7.650494 -5.490549 1.1116732 0.22945076 -5.398432 -0.19770534 -4.2862706 -0.62874633 -6.0887184 -4.985166 0.18354636 -4.084109 6.388972 -1.8034523 -2.7801094 -0.9158268 -1.3926251 7.937619 8.427159 -0.12373656 -3.4243221 -4.683616 -3.3848422 -8.129352 -10.669136 -4.687813 1.081038 0.77146167 0.44664255 -8.12862 -10.04268 -2.943682 10.87665 3.4673223 4.0763583 -3.3356295 13.578356 0.3138323 -2.5273223 -11.369291 2.424045 -3.7480454 2.8786154 6.6201243	Etiocholanolone hemisuccinate is a sterol ester that is the O-succinoyl derivative of etiocholanolone. It is a 17-oxo steroid, a sterol ester, a dicarboxylic acid monoester and a hemisuccinate.
7172291	1.517148 1.2061071 1.737289 -1.6281741 -2.7317734 -6.310646 0.6368826 1.5830424 1.7522829 1.233368 0.6035814 -0.5475208 -1.0074692 -1.9613426 -1.039325 -2.64758 -1.0945867 -0.22484466 -1.3731899 1.9663574 -3.3020926 -2.379418 -2.7501762 -3.1156707 -0.9704919 0.8335575 0.66036236 0.96823657 -0.8420918 -0.60008 -1.5841591 -1.5060117 0.9140219 2.623161 3.0288012 0.9890442 -0.081032656 1.4328973 1.2580421 3.0271764 -2.2806091 1.6864247 0.44483358 0.2890535 -0.033699155 0.36774558 0.19342631 -0.040206857 -1.944827 1.9020559 2.9261217 -1.0230682 1.8000258 1.9777386 3.0669832 0.521031 -0.03897032 -0.5558547 -1.7195476 0.88717234 0.82871354 -0.26013815 -1.1142063 -0.023618726 -1.6911541 1.1048676 1.9336989 1.3562949 1.1645863 -1.286602 1.1407255 2.2716858 -2.8546863 -1.4611316 -2.2654414 -3.1380737 -4.6336684 0.5855218 -0.39881313 1.2648792 -2.052923 -4.065118 -1.4158436 0.2625636 1.6703608 -1.2484751 -0.09575514 3.1189435 -0.37809497 0.6122767 -0.84628576 0.53454804 -1.9700243 2.2643044 -2.3423545 -0.42292333 1.8438545 -0.119909346 -0.24457796 -1.6567017 1.9785569 -2.722557 -2.3629973 -0.3216516 -0.32899934 0.42503014 -1.0726624 -2.9257655 -0.32766825 0.68677354 -1.5482068 0.61352783 0.39935452 -0.38674983 3.5125508 -1.7979022 0.3308809 -0.25972947 2.809116 1.6802264 3.1033416 -1.1654696 -1.6285659 -2.5861921 1.5484357 -3.7597506 4.214783 2.4707148 -1.3868409 0.81298864 1.1618232 -0.28541848 -2.652812 2.8859174 4.077223 2.086607 2.5794299 0.76486063 4.5886927 1.8422786 -0.10888691 -1.2764628 0.36626697 2.8102434 4.443067 -3.1906266 -0.15214156 3.3067083 -0.57030416 0.31393662 0.6911373 0.5383161 -1.2595005 -2.1258094 0.98288316 0.9936532 3.4316459 0.13382068 2.061774 -1.1457605 -5.2242517 0.64878654 -0.837469 -1.3150325 0.5980767 -3.520938 5.6776743 2.094021 -3.501129 0.49509102 0.8104459 1.3040779 1.3515545 0.33228454 -0.4921155 -0.72551936 2.3089778 3.054084 1.1251606 -0.72339964 0.90020424 1.108076 -3.5584512 -0.23153743 -0.66441584 -1.7284248 -1.0202776 -0.85818565 0.59663737 0.9305681 3.431225 2.1255822 0.87597734 2.412893 -2.5941544 0.6014981 1.998977 0.16142906 -0.6986902 -0.6717231 -2.3040967 -0.41194487 1.4767928 5.3330154 -0.14975972 0.27765816 1.7583839 1.2737708 0.5211657 2.5999618 -1.1323712 -1.0549111 -1.3368993 -0.45438814 1.5835153 0.8647304 -1.4728587 -2.0559714 0.42541537 0.67282385 -0.13982998 -1.1029298 -2.1519935 1.7709857 -1.7875848 -2.1532054 -0.32634008 0.017486153 -1.0918584 0.18908943 -0.8894872 2.6970553 -0.17806971 -0.4973582 1.2934202 0.6661492 2.2938886 -0.97019494 -0.96646917 -0.19880132 0.90007883 -0.90056837 -2.2463868 -0.24598464 1.026254 -1.2066116 2.009196 1.2595372 -1.2033539 -1.086453 2.8613124 1.1054721 -1.7517171 1.0032651 0.63869786 2.4225674 2.2110784 -4.004484 0.18079528 -0.30198565 -0.5439938 -1.2686774 0.8793348 0.3031137 -1.4432813 -0.40726197 0.2553744 1.0377984 2.9772496 -0.10100806 -0.33212286 1.4586895 4.139823 2.8712451 2.976199 1.4763377 2.0028589 -1.4381019 -1.5214459 0.94366366 -0.8672823 -0.71525156 -0.2651813 -1.2543653 1.3027743 -1.9547327 -0.9521686 -0.7124978 2.7117314 0.3511244 4.9695077 -0.8137479 2.33063 -1.1539015 -0.03461571 -3.8050468 -1.5525038 -1.5220839 2.9819114 1.0991361	Trans-2,3-epoxysuccinate(2-) is dicarboxylate anion of trans-2,3-epoxysuccinic acid. It is a dicarboxylic acid dianion, an epoxide and a C4-dicarboxylate. It derives from a succinate(2-). It is a conjugate base of a trans-2,3-epoxysuccinic acid.
25320777	4.1307425 6.1418357 2.1996024 -3.9995675 -0.988255 -5.7150803 -4.498394 2.524566 -6.259433 6.572309 9.36976 -6.385293 2.1559172 0.66549313 0.73702455 -4.9414773 3.245089 4.14077 -10.996854 1.8943948 -2.3207283 -3.6636581 -2.1540918 -8.73993 -4.701669 6.46828 1.8615464 10.314964 -3.5023572 -6.599943 -0.45374253 -5.88118 -2.3233414 5.0312295 11.866761 4.6570463 -1.7421601 9.82394 -0.4792089 5.3130174 -0.5648227 -7.0254345 -0.23298593 -1.0034748 -7.765712 2.4926727 -0.54395074 1.9106784 -2.0828636 5.3603015 7.571323 3.5537117 7.409525 6.023528 4.2531123 -4.648301 -0.45134723 -0.24242434 -0.48760137 -2.9686153 1.1114874 -8.665437 -1.1594441 10.466654 2.6945539 -0.017798007 2.1374528 0.015007563 4.7717657 -8.986692 2.9277651 -1.2413706 -4.964514 1.4779601 -0.9634309 1.6647928 -3.8107803 7.594559 2.0141819 1.6171343 -4.069171 -1.3613714 1.4751667 8.291234 2.0969374 -0.3867496 0.5578789 1.0904763 7.8599615 -7.488594 1.6907494 4.837933 6.301577 -2.3481557 -2.5622091 -1.1594422 0.9277463 0.8917844 2.4028685 2.4797478 4.046468 0.80857056 -6.1861563 -0.70464146 -6.277718 5.7348166 0.63712704 -0.48476264 4.138416 7.2014775 -4.3700633 2.5237505 -8.823083 -4.0544696 1.2679465 0.82455707 -4.752117 4.9141464 7.086644 8.738917 13.020848 0.80485 0.12396837 -0.43623894 7.3561077 -17.597404 9.242973 11.244223 -4.0011063 9.224593 9.316829 -6.759096 -5.1823926 4.3601704 9.110505 -2.1940966 4.8872313 0.7901442 11.5376425 4.769592 -3.2229967 -0.19043112 2.3034291 5.6565466 9.843341 -12.401837 -3.6164384 10.361202 -7.3432274 -0.009971015 0.3911723 -0.4447331 -9.914816 0.9547605 -2.6933343 2.3838372 3.08472 8.192349 13.694527 -3.2518451 -12.282736 4.4467797 -2.7710826 -5.7662306 8.247976 -0.73567265 5.111689 9.693275 -4.731198 5.4596887 1.3027484 6.811812 0.3675915 2.505668 -1.2145436 1.5158851 10.681815 4.307027 -5.2379875 -5.477826 0.21742478 3.2633188 -4.7143764 0.29860094 6.4951763 1.4989046 -2.6684833 -1.7800618 4.2182736 6.249774 2.270955 10.065736 -0.40064186 0.27106905 0.58730185 5.4231267 4.0290723 4.341583 4.995878 2.274254 -2.2045555 0.41268843 2.7541618 3.0213046 3.371277 -5.220293 0.46543115 -3.401824 1.0534363 -0.6713116 -3.4158967 0.7346827 4.7651854 -9.258727 2.7486367 -2.334697 -0.60027075 -6.360791 5.218053 -4.1177998 -3.1704826 6.7622156 -5.5977716 4.8191705 -14.618354 2.3849297 -7.455498 -1.8092974 -4.343466 4.699175 3.4751527 1.1070323 -1.3497937 -4.42776 2.114852 0.6112758 11.458933 -2.7549767 -7.303737 -4.938804 -1.3752847 -1.9781878 0.5780895 -2.058306 1.530262 3.477526 -0.10943636 -0.23218957 -3.856569 8.850478 8.469261 1.8183296 -2.5034206 2.5436633 4.2604685 -2.099825 8.501984 -5.072325 -8.898971 -5.9205008 3.2245004 -5.4339643 -2.1391938 -3.2466543 2.4242632 1.392518 5.0109015 -4.069138 8.647832 -2.3387394 -5.18233 -1.2221483 2.383597 2.3901186 0.7456758 11.433565 0.21370772 -0.5670024 6.1095023 -3.826728 -5.6443872 3.535185 -2.9420526 0.12596872 7.325421 4.496408 0.25102195 -4.834925 7.9319105 6.0541434 6.210984 1.4992456 6.9000707 -0.6744651 4.3306475 -3.9132729 2.6513822 0.6295407 2.0023823 3.3593285	(14S,15R)-EET(1-) is a 14,15-EET(1-) that is the conjugate base of (14S,15R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14S,15R)-EET. It is an enantiomer of a (14R,15S)-EET(1-).
124081728	-0.7313422 3.5668256 -2.2679524 1.0313281 -1.8926708 -2.201972 -5.273859 0.5647791 -0.97912824 5.77062 5.319195 -4.711924 2.0915623 9.467256 4.435091 -0.2045744 9.726865 0.17939597 -9.313365 4.2179847 -2.429717 -3.3668072 -3.1402204 -2.4095352 -3.8252456 -0.64121276 -1.2653672 10.076151 -2.8921807 -4.8582816 -1.1544352 -0.34054723 0.33557323 3.7469313 5.971407 -0.07468161 0.18879619 5.6219344 -2.524828 -0.48600295 -2.1009963 1.1520631 5.767589 -3.3139405 -0.880051 -4.339396 3.3771267 -2.6600928 -0.575737 2.2321408 5.2551174 -4.468765 5.6028595 1.4543201 -0.083690286 3.6395957 -4.0355835 1.4052501 -3.711324 -0.7040599 1.58992 -0.75109464 -3.8264253 7.9093585 -2.118695 -0.9403641 -0.83227944 3.067183 1.1518191 -1.9044267 -2.911568 3.416348 -5.024911 -0.47301868 1.9506924 -2.2780442 -4.428387 5.790268 6.1408 8.089409 1.3365132 0.5938288 -0.38789827 6.583144 -1.9754785 -3.60094 2.4695764 -4.7901683 5.9299235 -2.3326623 0.65219754 -0.6518129 -2.1551836 0.99567455 -0.6276112 2.237204 -0.7243959 0.965438 -6.1015706 -2.3254004 0.5341878 -7.009409 -6.517923 0.76354146 5.27923 3.583537 -0.18944526 -7.8616323 -1.7048408 5.336533 -3.2188325 0.017036512 0.03838255 -3.3625507 6.077973 -5.4989533 1.9607993 -2.2022693 3.6564777 7.3726654 2.010713 0.88527155 -3.0873702 -0.9507042 7.898806 -8.854501 5.9556003 1.2126836 -0.8272385 5.5660696 3.0759387 -3.2455022 -7.521106 0.4282907 7.15148 3.0335562 0.7041544 -2.5961318 4.4064565 8.4840555 -6.221 -0.55254066 2.2985005 4.212781 5.924504 -4.350688 -4.128762 2.2258408 -7.591397 2.281433 0.16882646 -2.2842715 -11.806071 2.0790663 2.9159448 -1.8139924 2.5396993 2.6085556 3.967282 -5.9248843 -1.2980675 4.429165 -2.2522414 -3.159134 -2.923846 -1.3658769 6.919738 3.5363216 -3.3760316 -3.8904417 -3.5142808 2.4005067 1.7717574 -2.2897074 1.0277845 -3.616361 -0.1784839 2.437866 -1.2472022 1.1211771 3.1776185 1.530241 -4.5983047 -3.805196 7.055223 -3.2590337 -11.223036 2.1543567 1.964198 1.3208498 10.4813385 2.9537268 -0.2565233 -3.2779424 -0.8341777 1.5158235 7.4010167 -2.4954307 2.325697 1.6310947 4.248324 -5.7311783 5.0880747 3.6662412 0.7784763 1.864173 2.6149664 -2.4134147 5.3578453 4.676199 -2.6592262 7.609923 -1.1315308 -5.9536886 6.2613096 0.8914409 0.086931035 0.3341781 -0.41360745 -0.45940757 4.0228047 -6.9833384 -2.780742 -1.8787078 -6.03194 -3.2905767 0.38050193 -3.3817735 3.252651 2.0659256 0.4133094 5.1730037 5.0475717 -3.438762 0.12664844 1.2522997 1.3322501 -0.44406602 -1.7859842 -5.9038167 0.16658907 -4.2409344 -3.6175942 -0.45643845 -4.7863736 -2.7487752 1.1176519 3.8575888 -3.0426004 0.28297687 1.7451829 5.2851515 -0.11691287 1.5933746 -1.7871215 4.074398 6.0057077 -8.257782 1.9474112 -2.4437032 -3.4923124 -0.16171134 -7.2934294 -2.461445 -9.067541 -2.3422797 2.0948155 0.40734982 3.6070352 0.6182936 0.73136425 -3.4228163 -1.6415784 11.93187 7.1735754 -5.2319946 3.4824042 7.9310913 -1.0806978 -6.843948 -11.335733 -7.4302635 -6.652159 4.37789 1.2266736 -6.2908487 -4.990722 0.14510779 8.663508 1.976473 3.5379417 0.60880166 11.013842 1.4387137 -0.46866494 -4.0273876 1.8770062 -0.30333912 3.1023724 4.61562	12-epi-hapalindole U is a tetracyclic hapalindole that is hapalindole U in which the carbon bearing the vinyl group has S configuration instead of R. It is produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and a hapalindole.
91846615	-2.426148 10.975525 5.348412 -0.48993897 0.4272563 -24.069569 0.9442344 -1.0497645 14.080328 3.8882542 -1.402446 -6.146791 -11.845438 9.386176 5.4310713 -2.0562327 5.800511 -8.741855 -29.59165 13.306793 -7.2591996 -17.18413 -12.707517 -6.598955 -11.421377 4.0308194 2.3095102 6.926171 1.8888218 -6.7121696 3.0233932 -2.3716888 3.202651 10.47695 20.795408 0.3175454 -5.7368407 11.571574 1.652256 -0.20509762 -14.296481 3.1399832 -2.556045 1.0597249 -3.865778 0.21573994 -1.0917931 8.280823 -1.7828143 24.690563 8.082218 -2.8855765 11.063178 0.077025734 16.551884 1.2238679 -3.8526425 11.4871855 -3.7261574 -2.5038853 4.149499 -9.8925905 1.514228 7.647071 -5.9835567 -1.7023344 5.3988266 4.8838906 -1.8064945 -9.149428 1.0702432 6.4570312 -9.338818 5.159166 0.77981454 -6.735816 -17.769629 14.146546 -1.6528624 3.24411 -9.504064 -8.624573 -4.783195 2.9318163 5.981826 -2.5084844 12.036968 3.6797092 9.748642 -4.7925777 -0.67934346 -2.6217713 -0.684541 1.7538003 -0.8618146 -4.958201 9.213475 3.9565933 -0.114022 -3.3901281 11.03847 -0.67279536 -15.621603 -1.0813773 11.985322 5.0820017 -0.6692023 4.670192 1.989223 3.8505206 -7.772928 6.098583 5.557547 -3.2626288 17.534292 -10.897301 -7.1009803 5.4123855 12.766277 8.546491 11.076948 4.0950685 -15.425676 -4.491793 6.2596517 -22.529299 17.076122 10.396713 -15.341048 8.964372 -0.43274546 4.511588 -12.805334 16.815321 25.84667 4.6593223 6.3769984 -3.4349372 17.363403 14.868874 -9.912828 0.05900764 5.5121756 4.8512907 25.753056 -8.544316 -9.187548 17.925222 -14.587861 2.4043813 11.363504 4.814118 -11.274548 4.2483125 -0.5433427 8.057888 21.818777 12.084007 21.84931 -5.7775154 -19.943665 1.6803405 -8.950397 -1.4956291 7.302086 -2.3936982 33.178383 7.021616 -10.088913 0.4764019 8.8319435 12.645948 9.06822 -4.3897853 -3.823073 2.446342 15.266644 13.944436 -3.8681858 -1.3120191 -13.082931 1.7725081 -12.499259 0.20947178 2.1829097 -4.3269844 5.490818 -9.560842 4.4880486 -0.72446436 7.747846 7.1952415 2.2876205 7.8248677 1.1307919 9.505626 2.6360495 2.2232318 2.5336027 1.7518455 1.851389 -0.3324587 7.0051813 14.874461 7.071294 -1.6114757 -3.6115417 -0.373078 -0.4845528 8.901012 3.912418 -2.3791695 -9.507784 -4.387812 -6.542873 9.553029 -2.3393624 1.3588945 6.814375 -8.425407 -2.5240023 -2.745984 0.2688983 12.013583 -6.0249906 -12.204385 -11.179284 2.9942677 5.1993546 4.6533833 1.1339011 3.2060897 4.026138 2.5191698 -2.1805859 -0.33207023 14.113426 0.28588307 -16.013432 -7.920113 -5.0653315 -3.4736795 -1.9521599 -1.9235879 12.222705 3.317522 0.72752976 -8.229781 -2.4878478 -1.9062431 4.5795755 4.2669234 -7.6757565 7.501476 9.267377 10.043214 0.5644831 -17.988277 -8.547301 5.108978 -8.560558 -6.9107995 4.152573 -0.19514644 2.752913 -5.3882647 9.197225 4.311592 10.708065 -2.258125 1.0036777 1.5825212 -1.078422 -0.013344258 18.727116 19.572886 -0.895198 -8.283833 8.39257 7.4106493 2.110075 -3.8005178 2.1336224 -0.0015496314 12.876081 -9.587044 -8.61529 -4.862298 14.556134 4.7612133 4.0663104 -6.6536 21.759054 -2.5996962 4.932341 -16.745983 -2.45191 -5.2394595 9.673839 4.9138	Beta-D-Galp-(1->3)-[beta-D-Galp-(1->6)]-beta-D-Galf is a galactotriose that is beta-D-galactofuranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by beta-D-galatopyranosyl residues.
11965427	-1.0643659 9.500591 -5.408633 -8.232316 -0.35153866 -14.384927 -13.114567 5.928174 -5.0659714 1.2288034 12.89472 -13.2676735 -1.5905577 11.158351 5.6860003 -2.9975429 7.3027363 1.3720521 -16.434246 9.784239 -12.350429 -4.9639235 -2.4942696 -12.246078 1.2669019 -1.3418943 -0.48296237 14.1747465 -6.4586067 -7.2736044 -2.479081 -5.1096687 7.3604803 10.650461 -0.38611722 9.618291 4.5256457 5.4643607 0.9421247 1.6114706 -5.9068713 1.2822437 3.3085272 -7.383673 -3.574679 -4.7708693 13.12605 -9.504718 -3.6332514 8.9611 10.213026 2.1789422 7.437322 7.238489 0.44134834 3.2231019 -8.555484 -5.4476686 -8.668019 -1.4128157 0.50360954 -1.7773379 -0.33311772 5.021543 -6.5643654 5.106716 2.9541006 4.1609726 0.14099433 6.483582 3.6048326 4.418692 -3.0250213 -0.93068075 -5.286606 -4.390835 -8.252882 12.041035 14.899493 15.918424 0.28581423 -8.799063 -0.27956015 4.270688 1.6497473 -5.602837 -2.0347204 1.1436965 16.12076 -3.9762437 -1.9411162 -9.010775 -4.5857935 4.629049 -1.4887078 4.815475 0.6486515 -1.4665813 -12.373308 2.4464111 -2.262767 -7.950664 -13.230048 -4.4327374 5.2659 0.25229487 -2.2077243 -7.497509 0.8798617 4.875327 -8.065013 -5.97447 -4.695922 -3.0835555 9.773857 -6.866906 5.41726 5.5881267 1.4036243 13.646189 4.385829 -5.0004964 -7.5322695 -4.477364 12.9582615 -9.245688 13.449254 10.898474 -1.0782924 4.5804443 11.005481 0.59553087 -15.8056965 10.197786 13.6151905 4.5398526 -1.4533972 -7.043835 6.7662153 8.84765 -4.2065363 -3.8087764 0.69131637 6.822495 15.14768 -12.243933 -5.7360635 7.1263165 -10.940339 0.43242383 12.410655 -7.7875233 -13.454411 0.830984 -1.9901302 -1.3569359 9.498236 -0.6048897 1.0765731 -9.834593 -5.892437 -2.4244967 -9.438281 -6.2317505 6.7664976 -11.076389 19.608807 7.0236263 -8.596427 -6.0267453 -2.7089605 -0.35475498 12.149673 -2.6854987 3.0068247 -4.521645 9.192822 3.9954865 -10.439197 -2.1486545 12.590198 1.4546924 -10.677523 -0.8170305 7.8624506 3.3523684 -10.549184 6.8474717 -1.0647523 3.3755698 15.955323 -0.22650681 3.1835263 -2.550998 -10.218301 -5.0643425 7.0544868 -1.7071897 -2.3312285 -3.6717138 0.8944809 -16.660812 4.121565 6.597953 0.879602 4.497452 2.948468 -1.4597573 9.572694 8.0036 -4.9751997 10.308356 3.6718228 1.8929031 10.865582 3.6234734 -4.623785 0.7427503 -4.7033567 -1.4266695 5.5117345 -11.94436 -14.265145 -4.5614557 -9.617973 -0.51593864 9.88634 -6.7140317 1.9757388 -3.064937 4.734406 14.773623 2.0219707 -3.4449687 -2.0825834 3.3293285 -0.9734503 3.3416739 -1.2183459 1.69372 2.1359103 -10.957059 -8.266857 2.186469 -5.351019 -5.6192827 10.027608 2.3574653 -11.033395 1.8345726 6.3622217 11.668984 9.3222275 -1.5513101 -12.619138 -1.4252675 9.6600065 -4.639303 4.682171 -12.22276 -0.4994529 -6.505313 -4.8038497 7.801823 -13.09474 -3.0165794 -3.1927936 3.4889522 3.4338408 7.0382295 3.2953224 -5.6149263 3.0516481 18.39196 20.10862 -11.009051 1.9168816 8.221593 -4.701421 -2.3588922 -19.21849 -9.017856 -7.309201 12.777796 7.9147725 -5.8214946 6.990989 -1.0631225 9.627335 -2.5991364 8.520782 -0.019437082 11.387028 -7.90212 3.1919742 -7.915196 3.071065 1.5480113 3.32533 7.5377507	Lifitegrast is an N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of N-[2-(1-benzofuran-6-carbonyl)]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid with the amino group of 3-(methanesulfonyl)-L-phenylalanine. Used for treatment of keratoconjunctivitis sicca (dry eye syndrome). It has a role as an anti-inflammatory drug and a lymphocyte function-associated antigen-1 antagonist. It is a L-phenylalanine derivative, a sulfone, a N-acyl-L-alpha-amino acid, a member of isoquinolines and a member of 1-benzofurans.
23259924	-1.0497996 10.740245 -8.134924 0.93316865 -3.947514 -7.186051 -9.584702 1.6942427 2.1891415 6.603722 2.0965252 -5.468844 3.0652082 20.974697 5.0748415 -0.95424616 11.476029 2.150236 -15.9646845 8.31795 -5.782576 -12.54069 -4.963398 -4.4274673 -3.5802798 0.6821747 -0.79559267 13.687358 -2.501291 -8.6877575 -2.426555 -3.4213498 4.3960185 8.220671 9.148454 4.774679 1.1488514 5.639396 -7.2192016 0.2963523 -1.6847464 4.13788 10.714597 -8.770056 -3.0646455 -8.831156 6.8278832 -1.0733302 -0.51239455 7.1892877 11.087208 -4.9300575 8.631431 3.905045 0.16343038 0.4622484 -4.3408623 -5.2298417 -5.1118746 0.8572904 1.4339992 -0.4636963 -6.112737 6.9950514 -4.2066054 0.871953 -0.7070527 11.131348 -0.67552507 -2.5696828 -1.4269325 7.7639866 -6.343635 -5.723613 2.7961352 -6.037252 -6.6846156 12.421991 11.101988 13.929756 2.3170156 -3.8881416 6.137697 7.4096017 -2.5779684 -2.7737684 7.61563 -7.6811285 14.157713 -8.256383 -1.614355 -1.5351021 -0.5179999 2.3988397 -4.4367375 7.405919 0.6293716 5.224456 -9.858926 -3.430558 -3.3928065 -13.058782 -13.801181 -2.4262645 14.865265 0.5064488 3.3448143 -11.457564 -1.9548097 4.7372465 -5.42329 -5.0467076 -5.404496 -5.0624847 13.635679 -7.7710423 7.5567865 -2.033538 5.720395 10.9456835 5.275369 -1.6533473 -11.127507 -4.5561767 15.211325 -17.112522 14.956406 2.9823341 0.5233452 12.467937 12.962835 1.2987623 -14.541497 4.1111064 19.610415 6.885352 3.4865932 -2.3232112 7.3762865 19.49399 -5.8060155 -1.8257382 -4.0483284 7.400651 13.011306 -5.5910897 -5.2690954 4.701835 -12.116015 2.0262992 6.3244 -4.505311 -26.14501 3.479968 0.06481638 -5.4834514 12.617461 1.9768302 3.672709 -13.460447 -3.500804 5.1640353 -10.059861 -5.2457013 2.0149875 -4.734248 12.196869 6.432927 -8.940853 -7.543849 -3.2224486 4.1558876 7.8068366 -2.1266205 0.6938952 -8.58097 1.4918995 7.217552 -1.9567977 5.0829005 6.6738653 1.5447366 -8.91119 -5.0560145 6.2277317 -8.868328 -12.099706 8.766153 0.50035393 -0.99034095 12.024565 3.431826 1.7697067 -2.925924 -4.6429987 0.04952465 8.599463 -2.6087797 -1.7078412 1.7277464 2.2149205 -15.975501 6.3208284 8.691722 1.2498107 6.040588 4.3116865 -7.2489786 8.089531 6.793918 3.010019 11.065679 2.4217098 -2.9410114 6.8250804 1.2875841 -3.2193809 3.1521335 -2.6631627 -6.6582456 4.185372 -14.358036 -5.9126387 -0.87620044 -10.98257 -8.594684 4.262851 -4.5647044 2.8219652 -6.7151504 3.459798 8.873895 8.76702 -4.7823625 -2.5191185 -1.1875669 2.713077 -0.58010066 2.0038805 -6.0220647 -2.6206822 -8.711019 -9.829853 1.1074717 -2.9391503 -7.21896 4.3546224 2.3182847 -4.5758104 -3.4159606 5.859026 7.8666 -2.0824196 1.5172298 -3.53692 4.8923383 9.03017 -10.241481 2.2328346 -3.9151022 -7.7654405 -2.8257644 -13.372848 1.074922 -14.368058 -2.9216127 2.2844217 -0.2804095 0.6664103 3.870189 4.1752424 -2.644939 -3.0637407 13.592745 9.089465 -7.0445566 6.1940017 7.2610126 0.37724096 -6.468404 -15.689794 -10.631007 -8.141727 9.331261 6.9540186 -12.39681 -4.5251136 2.0347276 11.697142 2.9625401 -2.4367254 -1.2339804 17.88329 -0.6908622 -1.2396898 -12.642793 7.6420794 -2.9806747 -1.8438703 9.579343	Chaetoglobosin G is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
475277	-4.506172 9.7035675 -4.43075 -7.690808 1.6086154 -26.138083 -9.362226 3.1715207 1.4908457 4.572678 16.875261 -19.38009 1.5030068 29.657093 21.820232 5.304135 18.912094 0.306817 -35.18399 13.676599 -8.3427 -22.881794 0.6388655 -15.350486 2.5182655 2.8262215 1.8295983 25.665941 -2.4408393 -3.1934295 2.7736397 -6.741629 14.234286 15.062519 7.068936 3.399599 3.2361107 7.250021 0.025849579 -11.401777 -10.769452 3.8682268 1.528817 -19.000078 7.466458 -10.611276 19.593767 -10.200509 6.484108 26.298784 16.520891 -2.4880443 12.202183 7.5869355 -0.58132195 12.398231 -25.034307 -3.457628 -6.657963 -4.946565 -4.7617455 -10.102632 -7.0540175 9.794182 -0.37547413 -10.479404 7.4269023 9.028629 -4.915229 8.7302065 8.316048 -2.8404562 -1.9307058 3.5034945 -2.3393726 -16.43696 -21.212057 32.1507 23.27752 15.304636 5.218945 -11.467472 -1.1128052 -2.0522206 3.9631364 -8.3992 0.60068524 -10.882245 29.117064 -10.290396 1.0035474 -17.286886 -3.9471111 -0.34230584 3.1553648 6.239666 6.7143064 6.1245065 -14.371834 -3.238978 8.169896 -24.147541 -25.934189 -3.2449832 21.71824 7.7137685 -4.410861 -9.08105 7.089655 -6.403161 -14.09344 -2.3394613 -0.8749432 -1.7116688 26.487812 -16.406435 1.3783258 -7.262203 10.134691 20.384184 12.458933 2.2112644 -17.671732 -8.1656475 23.989481 -24.795933 15.814762 15.541361 -18.067457 10.383794 1.6827539 4.608226 -25.033335 -0.33710855 35.52461 19.88299 -3.110978 -10.035487 13.201647 22.455723 -10.239911 -4.0851707 -1.3082962 11.832017 29.665154 -19.437557 -6.2097178 4.221313 -23.061295 3.6157029 22.080788 -6.395953 -40.878345 10.274513 -10.174234 8.510294 23.541952 3.8068182 -2.2815788 -22.715734 -11.705463 2.1221104 -0.7196784 -10.703396 17.899607 -5.9183464 39.33622 13.820449 -10.305985 -18.733809 -3.6059504 10.412542 20.705997 -7.055784 2.5558007 -3.452015 9.487272 5.3248363 -10.413247 16.369406 5.642007 -5.8125005 -31.453802 -11.461299 10.591424 -7.8205137 -11.9288 2.7596803 0.8248265 6.700634 11.316372 0.17441693 2.5421047 4.584696 -19.254772 1.2169102 15.27749 -8.908183 -3.4411654 -2.1894052 9.897563 -23.367188 8.855334 12.848679 -0.26527247 -6.0556617 -4.08984 -7.661502 12.892016 8.144617 -2.6037831 15.851737 -3.1021423 -10.258966 6.499038 5.1566725 -2.2759333 10.25056 -0.4740848 -12.2064495 10.229235 -25.77887 -12.004626 0.28033462 -15.806479 -12.487399 10.577707 -6.677764 5.785268 -11.084186 19.10007 21.523457 11.313312 -1.3238662 -11.785597 -0.6082953 -6.0504537 5.2634153 -5.1516137 -14.843021 -0.037409216 -17.627504 -17.976805 2.020205 8.683556 -4.5758495 2.5745459 -3.6564972 -4.819147 1.0110376 6.0291452 23.659632 2.4808536 10.411935 -5.948133 2.75173 7.1309342 -22.631388 -1.5578532 -9.568958 -4.932555 -14.646006 -10.747159 7.4927936 -21.972044 -0.5617564 2.354274 3.3717208 5.2355685 13.830124 10.046643 -10.186514 -2.7174513 28.454382 24.994114 -2.8366644 12.303708 15.58816 7.0640354 0.16504093 -28.283123 -17.290564 -12.958394 17.08374 18.59816 -19.904871 1.3051039 -3.7901487 24.025692 6.764461 -0.5196374 -2.0921435 25.451935 -1.2418028 4.4047256 -19.565723 13.407422 -14.854327 11.18472 11.458715	Cinnamtannin B-1 is a proanthocyanidin found in Cinnamomum cassia and Cinnamomum zeylanicum. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.
22298939	4.7428837 5.239659 -4.4415736 -3.95686 -6.2107553 -4.002994 -5.595868 -0.95112735 -0.52329904 8.860483 7.801977 -8.012231 0.0957509 13.683094 2.4317603 -0.37246898 9.878578 -2.1094742 -9.782165 3.4594634 -6.971217 -8.687014 -8.676338 -2.774768 -8.582434 1.4117138 0.36046284 19.325666 -0.60482323 -6.3459682 1.7166371 1.6914536 -2.116447 5.889378 12.989572 1.9408932 -1.5963424 3.5198553 -5.4151835 0.09405241 -3.214322 0.27645653 10.608399 -4.4449673 -3.5907516 -4.0295215 3.9561267 -1.7572356 -1.057905 5.9820805 6.7046747 -3.961299 5.5936975 1.4184915 2.1059299 5.867505 0.76783144 4.3187456 -1.1677108 -1.8686825 4.8377028 -7.5982046 -2.9334264 11.008381 -3.5138211 0.20637418 4.3645535 3.8479145 4.002312 -3.4888706 -3.5112147 2.8252742 -7.308861 -2.32027 4.5941586 -4.6374397 -2.9786124 11.993038 5.8883905 3.3540652 -4.793588 -1.323092 -1.4485816 8.709636 4.5716968 -6.588734 4.1588993 -6.4892473 15.620136 -6.6846766 2.6992545 -1.8073994 -1.7632153 0.8894464 -3.3796065 6.279721 -1.0262089 2.6407077 -2.4288857 -2.2983768 1.7715119 -11.038944 -8.642313 -0.21686609 4.176793 5.001696 -7.505747 -7.1300817 -4.4153786 8.25091 -9.172926 1.9526429 -0.34338215 -1.7596675 5.237575 -6.2755938 -1.9933704 -0.08537644 6.971016 10.367882 4.2551775 4.265247 -0.7182491 -1.2153628 7.487762 -13.7747965 11.76709 6.167816 -4.5164227 9.5565605 6.4195204 1.2369499 -12.453371 2.5806184 9.87178 2.6128004 4.5674043 6.014457 12.422629 9.735215 -8.261898 0.28596598 -1.187284 7.50794 -0.24317959 -8.634843 -6.284125 4.862727 -7.0041714 -0.8066832 -6.628375 -3.6623585 -11.087708 5.191615 4.9783864 -5.407191 5.899825 5.1841984 8.418793 -5.8605194 -7.092216 3.802761 -6.958084 -7.102961 -10.305731 -2.4641056 6.0541716 3.6556547 -4.655096 -1.7875404 -0.59203255 7.300365 0.08622125 3.430878 -5.4713936 -5.403773 0.29060262 10.095566 -3.8844428 0.5140735 -1.5159796 5.6970186 -7.941704 -0.71231055 6.5114827 0.5579285 -3.502308 2.807591 2.5116453 3.716081 6.424061 8.988496 7.530286 -7.3507257 2.3737516 0.94172686 8.827196 0.18830758 2.4567833 4.9263034 3.8138084 0.6008384 7.1494713 8.319848 3.5333102 5.6888423 4.4228697 -2.6253881 1.312509 4.5164046 -0.96291876 -1.2493519 -3.890633 -7.1792474 3.3007169 2.0421987 3.0989232 -3.8355823 -0.72186184 1.8085128 5.1460214 -3.8984869 -5.495431 1.4337626 -2.0675433 -5.432806 -2.9900565 0.7417602 -1.4633688 4.488379 0.14547774 -1.093635 4.345452 -3.696091 3.9164422 2.5362678 3.7137403 -1.1849163 -0.83842933 -10.163896 -7.10003 -0.946645 -4.8548365 1.7280848 -6.334131 0.7739419 0.55075085 5.417586 -3.3593395 -3.5995138 4.101457 1.5694225 -0.97147727 3.1009715 -1.1603968 5.834461 7.0835395 -3.918401 1.3064684 1.3781278 -7.773495 -0.13101879 -6.6961727 1.5257665 -6.701078 -1.3829317 2.525877 -0.51687706 6.375786 0.059687354 -1.9646192 -4.1880517 -3.267204 9.571039 6.681837 -1.9431163 -1.1108164 0.16662712 -1.5716729 -8.31572 -14.868784 -0.6164703 -1.9753126 2.0848045 2.4760702 -7.7747607 -10.807924 -1.7086228 12.066059 5.4248056 3.7414055 -0.044195276 12.108371 0.85616577 -4.680332 -13.388101 1.662106 -2.3132222 -0.42743886 6.4561634	3-dehydro-4alpha-methylzymosterol is a 3-dehydro-4-methylzymosterol in which the methyl substituent at position 4 has alpha configuration. It is an intermediate in the biosynthesis of cholesterol.
16069302	-4.060194 8.546083 -5.7135315 -4.895304 0.46382645 -8.168894 -13.600794 6.7321877 -4.1397767 3.3717613 8.601059 -13.666539 -0.22183758 16.875902 4.0669575 -4.3978915 5.0708075 2.9723802 -14.359365 6.094205 -9.284144 1.1101267 -2.9927056 -8.424872 -0.73946464 -3.474378 -2.370448 11.12179 -5.1119223 -7.7961035 -0.19741835 -1.3765672 4.146031 5.101176 1.3556981 5.7377806 6.5961857 0.46470046 -1.7826524 0.09438221 -1.9627438 2.2292106 3.2634907 -4.643347 -7.44258 -2.0808377 13.2076235 -6.271012 1.0093935 0.6085022 10.278289 0.21376315 4.598532 5.097265 -6.3767195 -2.8412225 -3.4635072 -9.795776 -9.712122 -3.7978456 -1.5705984 -2.7284505 0.5591767 4.6035733 -3.6229126 1.9030334 -1.5967056 2.3446426 -2.5105007 5.6637063 -0.444782 2.8900712 -3.8655994 -0.31607884 -4.1077204 -0.30169183 -5.6004896 10.243654 10.9190235 11.832758 2.6409974 -3.9565501 3.1542115 3.4330878 -4.967804 -1.1474569 5.1002727 -1.8845291 14.036365 -8.192982 -4.9859858 -9.564547 1.1762807 -1.2941175 -1.4535619 5.438481 -2.201606 1.7356272 -8.0410795 2.5427856 -5.924496 -4.660378 -8.713985 -2.136745 4.711689 1.0235412 3.0529828 -4.27184 -1.4720058 4.9269204 -3.6635373 -6.9434304 -7.6201196 -6.341884 11.31182 -6.352272 4.865697 4.53034 5.042136 10.021248 2.5128994 -2.697708 -10.042285 1.8990957 9.4806385 -7.8782024 10.384414 10.538771 2.321461 3.2423177 10.734736 1.3345433 -13.113798 3.0645018 13.336395 3.3414578 -0.7727932 -5.7563667 3.7634344 9.831064 -2.0847268 -0.40532923 0.38929653 7.2664323 14.182006 -8.843725 -3.8204126 5.4235187 -10.540469 0.23537269 14.454849 -7.79718 -19.824898 3.08196 -4.73437 -3.9033864 3.5459042 2.7835493 2.8330154 -11.217605 -0.6290587 -0.6966369 -11.804777 -6.0954895 6.593862 -9.614596 16.862251 4.8013916 -3.2544324 -4.489059 -1.3854434 -2.9662392 12.226692 -1.7429088 4.6796255 -6.6175117 4.4686074 -0.5756034 -8.271143 -0.11164597 12.17499 -1.9118468 -4.685226 -2.8067627 8.927884 -1.5953106 -8.265042 8.053799 -4.1504154 1.3801267 15.281371 -2.747543 -1.4931011 -5.077999 -6.4539366 -3.0011868 -0.19273683 -2.7125695 -1.6419114 -0.58815163 6.5262094 -13.614703 0.026373357 2.6108615 0.4678988 6.830729 3.3260949 -5.2629356 12.34348 4.2683973 0.24846515 10.0324335 4.703307 9.895233 5.427345 4.3961673 -1.4950761 6.6509233 -5.572293 -3.9081597 3.2641306 -19.021887 -9.897177 -6.8116293 -11.480755 1.1194952 9.763112 -7.8549557 1.7259455 -6.1203 1.1036768 11.8818245 2.1270065 -3.2278748 -1.7233529 0.24658172 -2.0341873 1.9425272 3.7681768 0.4433889 -0.90504616 -12.078984 -8.662306 -0.51362 1.7206407 -2.2458627 8.032917 2.2611444 -8.38126 2.4348912 6.6968274 7.2583876 9.727466 -2.4898148 -8.62893 -0.34419835 5.536373 -6.7885265 -0.27640432 -9.771551 0.47758484 -3.8045034 -10.099582 8.22707 -8.363884 -0.18527627 -4.719814 1.4923725 1.0649551 7.465664 5.851774 -4.710473 1.6565973 12.768825 18.004892 -4.9738603 6.2443852 5.7408414 -3.4620087 -3.193126 -10.0692215 -8.704417 -8.337663 9.862878 5.786526 -3.042906 4.8140855 -2.4540083 4.3930783 -0.9868078 4.151368 3.9180474 11.722712 -7.997602 3.2597198 -5.9483366 0.2760808 4.232843 0.890592 4.1465425	7-isobutyl-5-methyl-2-(1-naphthylmethyl)-3-(4-pyridyl)alloxanthine is a pyrazolopyrimidine that is alloxanthine which is substituted at positions 2, 3, 5, and 7 by 1-naphthylmethyl, 4-pyridyl, methyl, and isobutyl groups, respectively. It derives from an alloxanthine.
969472	-0.63722324 9.453422 -5.051426 -5.1211753 -0.7586988 -5.324529 -12.94257 4.4050136 -1.2941976 2.400971 6.8499103 -8.109938 -1.8177367 11.19684 1.243431 -0.7099061 5.22709 2.377786 -9.791843 6.043679 -6.9487066 2.22203 -7.1971908 -6.363218 -3.8675842 -3.207088 -1.3415251 10.598954 -3.3670168 -5.093462 1.1912321 -0.26215547 3.0345287 6.565725 3.569648 2.132854 5.631497 2.043904 0.829994 -3.6816964 -4.00188 1.5160606 3.4007704 -1.8202356 -4.8314104 -3.5350063 8.292028 -7.698042 0.12694977 0.066590734 7.598945 -1.7465551 4.0075 2.019263 -2.5089824 0.39725098 -3.1473064 -3.3004272 -7.5373683 -2.557177 2.0771127 -1.5249822 -1.9651303 5.6493235 -4.4709992 1.6782258 -1.2260886 0.9610341 -0.6685038 5.483956 -1.7925091 2.3693736 -2.3933153 -2.4426193 -2.1516924 0.57201385 -3.7184417 9.812974 8.281882 9.550365 -1.5975446 -4.817549 2.926794 5.0537553 -0.87446576 -2.842166 2.9107964 -1.1174833 12.434164 -8.164848 -5.428194 -7.0142827 -0.4249048 1.0620892 -4.986213 5.059358 -3.5431542 0.35179996 -6.1792197 0.982667 -1.740887 -6.245448 -7.724482 -2.3763027 3.8094466 1.3010792 0.7978504 -4.5032434 -4.0410585 7.0419946 -1.0105749 -3.709898 -3.4064772 -4.6724997 10.852907 -5.3835645 0.81936777 4.376906 6.7558703 5.290841 0.76711047 -4.6275277 -7.8086643 0.979296 7.7328205 -6.449053 12.630987 5.7563367 2.4444053 4.2038894 4.445772 -0.13252679 -13.311545 7.551315 12.880891 3.8228436 2.4581873 -2.6402967 4.738455 8.436814 0.090672314 -0.0490347 1.5289135 4.774351 8.262606 -6.343099 -6.6169524 8.530882 -7.7895365 0.3243188 8.257792 -2.9279463 -9.21619 0.08644902 -1.7295486 -3.0714083 4.090807 2.7327027 3.6672964 -6.908416 -2.962701 -1.5512373 -12.8896675 -1.6943827 -0.5311926 -10.889899 16.889183 4.485154 -4.010339 -3.1116304 -2.491727 -5.312526 10.672411 -2.643721 3.7065978 -3.924989 -0.48253375 0.82925457 -3.5384092 3.4754052 6.1045823 0.53452754 -2.7571316 -2.147146 6.61669 -2.3993063 -4.6875033 6.1164827 -4.097553 0.8515949 14.009233 -2.2818542 1.7727344 -3.0963852 -4.3205433 -1.7277526 -0.1459015 -4.496519 0.62124896 0.82740724 7.5157037 -7.4669867 1.3380753 3.7399287 1.6138442 8.041102 4.0187955 -4.498482 6.617802 6.609437 2.4210663 4.8159957 4.5184293 7.753586 6.241868 3.9884884 0.82377887 -0.57987034 -5.8732653 1.7379427 7.1151314 -15.720283 -7.070536 -6.14381 -7.0307174 -1.4752294 4.873084 -7.8534775 1.8271233 -3.510469 -1.5015594 5.9265184 3.7742133 -3.1510034 1.6160997 3.9987118 -1.1441932 1.569329 1.9188719 0.029405542 -0.61164206 -10.722585 -9.370457 0.8819138 -2.6291723 -3.0833316 5.995103 2.9246776 -7.263095 -2.1800306 8.869644 5.720396 7.821616 -3.84758 -6.533043 2.8947804 4.158059 -6.0927515 0.2117488 -7.775466 -3.110495 -1.9316243 -7.571274 6.0993805 -7.5282135 -2.0241983 -5.38283 1.1921816 1.9255728 5.250676 1.4929361 -1.9695369 1.6109585 9.083942 14.263855 -7.5910425 0.47186694 0.55459154 -7.1332245 -2.8733566 -9.5242195 -3.6680756 -4.900775 6.2400284 2.6480284 -3.8256772 1.3828869 -2.2301073 0.83101815 -3.7944345 3.0195897 0.016011462 8.776073 -5.156367 3.1114242 -6.753943 1.5764055 2.195624 -1.4738951 3.298117	Eszopiclone is the (5S)- (active) enantiomer of zopiclone. Unlike almost all other hypnotic sedatives, which are approved only for the relief of short-term (6-8 weeks) insomnia, eszopiclone is approved by the U.S. Food and Drug Administration for long-term use. It has a role as a sedative and a central nervous system depressant. It is an enantiomer of a (5R)-zopiclone.
86289574	-2.6632838 7.987794 -2.432682 -3.8556087 -3.8505528 -6.8433886 -4.0665503 4.2098393 -1.515436 1.8702087 6.35109 -8.913971 0.42835397 6.441892 0.98534 -2.2161453 0.7052122 -1.2276874 -15.795579 3.936872 -5.993573 -7.070999 -2.5908675 -6.186046 -3.9824007 0.17473313 3.4111514 5.678371 -3.185569 -8.345775 0.23011217 -4.4525003 1.1906515 7.415157 6.573275 8.164216 -1.8741448 4.5209045 -1.5398406 1.7626346 -0.12739253 -0.2866558 -3.9221344 -4.409167 -4.120934 1.2782477 2.3216496 2.5985096 -2.2084053 6.4851604 7.218271 0.267743 2.5179265 5.1160836 3.0318696 -2.3844514 2.2106385 -0.09064876 -3.4084935 -3.0544903 -0.010916144 -1.9735249 5.039535 4.2821283 -4.2439094 2.8436654 4.1057158 3.920995 -1.8793286 0.69077283 4.195706 4.5574365 -6.5561 -0.037701696 -4.429243 -1.0776181 -5.2422395 3.8821688 5.6939545 6.719936 -5.282352 -6.7887406 0.7850958 5.7826705 1.4832127 -4.1762652 3.1262887 3.0126483 7.9173083 -1.9996341 -2.6191862 -2.6460855 0.6009444 3.0862098 0.91872066 5.5110545 1.7342772 -1.0046858 -3.2952552 1.4968579 2.3571994 -1.1424971 -7.9579606 -4.9309607 4.0198975 -3.7254484 -1.1913699 3.2941918 -0.22674955 2.0650938 -5.0915976 -4.1033564 -6.235903 -2.4991257 5.604348 -2.7166774 -0.864778 2.6147346 1.9911524 7.959766 3.4560215 0.61472094 -7.863313 -2.600399 3.9890938 -3.951278 8.8899 7.3303146 -2.2996147 5.2804046 6.2956915 0.9266389 -8.193816 5.0661545 9.445761 -3.2063851 -0.795752 -1.6671827 11.776068 5.9431925 -2.6650066 -5.0517797 0.5407689 7.3157277 9.6885195 -6.8379774 -2.3817122 6.2643485 -5.8938704 -0.6710832 2.4781013 0.95528 -14.875294 2.3449142 1.5968357 -1.8414057 7.7986217 3.7296648 5.3659773 -5.8806396 -5.3308783 1.1209279 -6.134504 -4.748967 6.4942865 -3.2202876 9.27107 3.286972 -2.6710658 0.13416532 -1.0799423 4.1791196 4.725094 -4.5096903 -1.0352496 0.34770477 9.902595 6.503805 -3.046002 -3.9388278 -0.5556328 -2.7522247 -5.254568 2.3845456 4.6593485 -2.2521853 -1.965458 2.0021315 3.3358564 -0.094866954 6.8399496 5.8978724 1.2317735 -3.0110645 -1.7502 3.2792144 4.062061 -0.15055797 -0.55662066 -2.481249 -0.3195073 -3.2648382 4.2273874 4.5001216 2.777982 0.77212363 -0.2965236 -2.6935525 5.491897 1.0839001 3.73899 4.8938055 2.7964115 2.9057736 3.8527696 2.9418406 -1.0042753 3.307256 1.7711384 -2.1947842 -1.1177038 -3.3978949 -2.9563692 1.5040506 -8.84189 -0.010450147 2.0643368 -2.1130035 -2.7644296 0.3905313 -1.5770247 3.802631 -2.466531 -0.6424613 1.571908 -2.821912 1.7817905 -0.5442512 -1.3359268 -3.4048383 1.8428613 -4.6179404 -0.44966084 -3.904152 5.151513 0.66578674 0.91841257 -1.2547698 -0.7356831 5.8536572 6.4431977 2.7043576 2.2948058 5.9678836 -2.3911412 -1.8232327 3.8061273 -4.8200235 -0.9965825 -0.21532027 2.1240442 -6.7861214 -4.2773166 1.2741653 -3.7095072 3.9240773 2.9436853 2.1579714 4.919091 -2.3127 2.2962177 -0.34174836 -3.3100514 2.1585257 6.538645 3.8187697 1.1887432 0.014017351 3.622027 -0.17149532 -5.8003254 -0.54654163 -0.751569 2.3925214 9.509066 -2.0822997 -2.397448 2.9667397 7.551624 1.7372884 2.914307 -1.9169978 8.934583 -6.9032507 -0.36277038 -6.5633326 -1.7408379 1.905961 3.1234524 3.1424038	5-(2-oxopropylideneamino)-6-D-ribitylaminouracil is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 6-amino-5-(2-oxopropylideneamino)uracil. Unstable mucosal-associated invariant T (MAIT)-activating antigen, formed by non-enzymatic reaction between 5-amino-6-D-ribitylaminouracil and methylglyoxal. It has a role as an antigen.
10413638	-3.091229 7.2246056 1.9022875 -1.7046088 -0.031793416 -19.345247 -2.5482078 1.5739594 11.089062 2.5047553 3.6747649 -9.795546 -8.204341 16.03932 8.730076 -2.277257 8.474619 -6.8295465 -27.965536 11.575217 -7.2820964 -16.061432 -7.45626 -6.7841682 -6.829782 2.3251965 -0.33413875 8.818563 -0.40667024 -7.1185126 1.3370109 -0.7868565 5.6879525 9.51657 14.692325 2.664885 -2.916902 9.237622 2.5852466 -1.536533 -9.619915 3.4838707 -3.1480012 -4.7489405 0.29733896 -1.1455737 4.7448664 1.2771086 2.1314487 20.9391 9.473582 -3.177108 8.722686 2.3232582 11.776356 2.4729643 -7.008921 3.5542223 -4.592531 -0.6632744 1.2576909 -7.372235 -1.7050666 4.4277477 -5.029029 -1.0158495 3.340262 6.221404 -1.4391199 -4.485249 3.3218951 2.0283616 -8.4504795 4.222803 -1.1936504 -7.279849 -17.37646 15.99642 3.994628 7.386048 -6.4405613 -8.424313 -2.3004372 2.7863429 4.4321775 -1.914551 6.0265093 0.079123825 10.769096 -6.9937654 -2.8111906 -4.576212 -0.6399833 1.2074215 0.6689514 -3.122797 7.9340067 3.709134 -1.3412325 -2.5410094 5.55304 -6.701666 -14.046999 -0.18466271 11.205536 4.8055673 0.43196738 -2.5424764 2.6773114 1.9546613 -8.598848 4.5165257 2.2305267 -2.1614494 15.873587 -9.599437 -2.7031422 2.1841614 10.685924 9.575085 10.799294 2.3270776 -11.500015 -6.131413 8.292165 -20.166605 15.733939 8.412374 -13.826066 7.269068 0.90685403 3.5827494 -13.208065 11.222682 23.95236 7.9474397 3.7302241 -4.685756 12.383341 17.005903 -8.328618 -2.4807131 0.48150223 5.6979094 23.139769 -7.7215247 -6.7329454 11.804923 -12.975962 0.98052454 12.641676 0.83949715 -16.505598 4.1049905 -3.8370094 5.9880557 16.744175 7.1892123 13.554607 -9.556599 -14.4884405 2.5743408 -6.926768 -2.7524517 11.352825 -3.6934586 27.199875 9.137351 -8.466688 -2.6351857 6.8969164 10.676941 9.097476 -3.4057817 -1.0781298 0.9114458 11.25283 9.232128 -3.6650796 2.4673626 -6.2659965 0.44742942 -13.937571 -2.3465993 2.5987086 -5.008353 -1.8338448 -3.1128836 1.4107 -0.56118804 8.420907 3.4402628 2.0787313 5.8362455 -2.9215531 3.6712232 1.9918141 -0.93978727 -0.075632095 -0.36237267 1.0858052 -5.525866 4.6383104 11.858705 1.8152568 -0.41798514 -4.00337 -1.6624 1.9334061 7.022752 0.17301229 1.6674216 -6.307829 -2.3047326 -1.9877006 7.4076967 -1.0588942 4.703907 1.678412 -7.5445075 -1.0404956 -7.556959 -3.7202313 4.3129115 -5.6068864 -9.07537 -1.8814857 -1.4238933 6.366253 -2.238203 3.2735522 8.236786 5.109396 -0.8174268 -5.4545255 -0.6300646 8.22622 0.88874173 -9.928268 -6.2895517 -2.6168272 -6.899495 -5.689029 -0.9206771 8.109198 0.77015406 4.411488 -5.5377893 -3.5737162 -2.2727618 3.0481212 6.6762915 -1.8170482 4.9814043 2.740828 7.464896 1.9053441 -14.226055 -3.7401056 -1.7475847 -6.206219 -5.910062 -1.4403259 3.3959937 -4.3322005 -2.2105448 4.3710966 2.46391 6.2808285 3.296312 3.5104809 -2.505211 0.31819436 7.3678904 16.80928 9.164179 2.3884492 -1.3883405 6.792203 3.2824967 -4.9948845 -7.644269 -1.9409616 4.5067787 10.438937 -8.934266 -3.4899428 -4.1719356 14.385257 4.430661 1.7540392 -3.9003394 18.1753 -3.0347962 4.6733565 -12.485903 -0.46528482 -4.666687 5.9303584 5.173457	5-hydroxy-2-methylchromone-7-O-rutinoside is a disaccharide derivative that consists of 5-hydroxy-2-methylchromone substituted by a rutinosyl group at position 7 via a glycosidic linkage. Isolated from Crossosoma bigelovii, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromones, a disaccharide derivative, a member of phenols and a rutinoside.
11966139	2.26472 21.822517 3.4387288 -6.4391522 6.9586215 -27.994251 -5.2093425 13.9735985 4.923528 13.000141 17.84181 -17.110079 -0.8879018 14.525804 9.484919 -6.2508597 8.765377 -1.3794593 -38.117027 17.949007 -20.59783 -19.784985 -17.65018 -17.518265 -16.130816 5.672609 3.7025776 21.187668 -7.352894 -14.456478 0.82757926 -0.9594356 5.102145 17.150345 18.344343 9.670631 4.4011197 18.471052 0.11113385 1.6673198 -13.820703 3.787084 -5.364493 -10.094715 -17.207254 -2.8719652 11.586435 -2.222825 -1.3624495 13.432473 22.36534 -0.6661304 12.520175 10.818323 17.215866 -3.3559682 0.70620555 -1.003795 -9.548484 -13.787115 2.5297678 -12.408873 11.121361 17.058714 -6.0080247 -2.4946556 6.7211986 1.7285981 4.236691 6.541029 2.014301 9.417767 -20.550575 10.314868 -2.0117748 1.8184295 -21.027727 13.284668 8.655584 10.484319 -8.122394 -11.505932 -0.9153865 7.7360287 2.6309621 -4.8828244 11.911683 4.574255 20.530748 -10.140094 -6.233901 -6.27846 6.9145975 5.045042 -4.458027 1.53721 14.751357 -2.5911224 2.6833591 1.9551983 10.386931 5.27655 -15.058588 -4.7269773 2.3022754 -2.4057574 -0.13807115 -2.2019393 7.6898856 20.860298 -19.317633 -7.6531706 -13.590341 -2.4740756 17.316103 -4.6169395 -1.5653069 1.9007479 12.239005 14.04128 16.659332 -1.2144051 -27.505285 -1.0919805 13.966106 -23.00826 30.101063 16.973019 -6.9716787 20.269205 13.284085 2.7974675 -21.702402 19.033684 29.755402 2.0834038 5.080262 -1.5763774 27.807528 18.190466 -3.6920662 -6.3514576 3.2944694 17.578863 31.333754 -25.236006 -6.785712 24.86502 -25.6738 5.6795406 19.835226 -1.4715402 -29.65618 5.8595185 -8.0435095 7.9559994 22.722868 20.251436 22.527775 -15.7029705 -14.544624 0.5589072 -22.258755 -10.648467 11.294617 -12.498831 35.09185 12.920091 -15.573597 -4.7992253 6.2050796 11.697179 15.5599785 -7.4935975 2.8238547 -6.8868794 25.792967 9.898326 -4.268671 -3.037135 3.7282715 -4.2055135 -10.125548 -3.1223733 16.978855 0.79992247 -4.7807093 -3.015475 2.8838897 -1.3408645 17.548811 9.965507 4.58209 -5.8823285 -7.4510036 7.959645 4.8448505 -5.15683 -3.1391492 -3.179059 -6.5526795 -13.375528 14.19625 17.078173 3.7918222 3.491829 1.2136536 -4.163878 14.645918 14.586541 5.2934046 7.057844 -0.2744679 4.5369124 2.2633731 13.091963 -6.8791857 11.812983 12.203356 -2.8044238 -1.1231196 -12.364197 -9.488011 7.8340964 -18.774075 -11.037782 -2.529202 1.9409122 1.796884 -3.5538142 1.8173573 17.210358 -6.3324394 -6.496185 -1.5157236 1.956243 15.372724 -3.0009267 -3.8212562 -6.588412 6.2794676 -0.98596597 -2.5561388 -5.7759 13.465578 -3.3288977 0.94547015 -9.265469 -5.2257066 -0.99892896 14.153371 11.625522 7.4413786 1.5726938 -5.230843 7.9208717 4.697803 -22.483473 -4.09879 -3.4000087 -4.1186466 -11.464463 -6.153196 -0.67529374 3.3552287 -3.4489117 8.445157 4.0985317 8.929984 -4.7213216 1.7471982 4.5154676 11.526775 0.91194 27.540932 3.4396749 -1.7377884 -11.313492 0.66749966 2.2795875 -2.5294893 -9.576484 -10.6634865 4.612004 15.301904 -12.501348 1.8775821 -5.911373 11.666952 -6.6958284 13.82725 -4.2263145 18.171812 -8.593855 2.6983962 -19.800611 -2.9717078 7.498818 7.9416666 9.296054	3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid. It derives from a propionyl-CoA.
52921632	-4.638159 27.85928 10.1599655 -19.740738 -18.907497 -45.00037 0.4895625 -1.9183893 5.2044497 11.587217 17.050735 -16.109907 -14.000555 -0.73479843 0.3249879 6.511266 17.38889 -12.454722 -55.12738 35.013725 -21.85494 -59.179226 -27.595282 -19.072975 -12.317125 13.303943 19.464312 23.79458 0.14120656 -29.498508 12.462184 -30.37004 -5.566747 32.002354 33.52496 18.018051 -16.387463 31.688564 -5.512748 12.0635805 -30.755098 16.983444 14.172433 -4.8348603 -15.8768835 0.49241507 -2.470511 19.516434 -23.684319 42.773468 30.894714 -0.82666624 19.901861 15.1679735 20.6965 11.334527 5.2376933 40.3935 -6.004621 -11.803963 24.687586 -26.494799 15.3011265 41.762367 -18.579185 -5.322521 29.840809 8.028902 4.5570617 -14.792689 -2.0311902 14.002882 -36.537525 0.370319 0.67667365 -8.820781 -27.734379 26.123014 8.761193 16.00449 -33.398487 -24.743622 -11.327608 18.48199 24.260023 -21.081608 17.054861 10.256408 39.262814 1.2023449 4.673654 -1.3708065 -3.1218438 22.144175 -6.271639 26.929466 19.337954 1.5419345 -15.827235 -12.372048 28.311272 -6.863063 -36.441643 -17.94494 14.893878 -0.055496916 -22.49966 8.014326 -5.2774706 31.642239 -22.773964 -4.5440784 -7.562455 -0.93902314 36.71643 -18.73927 -14.722974 24.564075 22.422104 17.692259 10.713203 8.592695 -29.68788 -10.010198 29.46911 -36.795788 33.965935 44.286583 -22.43167 23.424965 7.6585217 23.738115 -55.553 41.558823 54.53979 -4.3136673 1.8493507 -3.9382246 67.64364 25.018307 -13.338495 -3.8403633 -0.7330954 19.901917 47.926304 -47.229733 -19.710016 39.77484 -14.561083 3.1732383 -2.092259 18.53312 -36.551693 12.699799 17.323112 8.053631 51.85612 31.879414 46.611282 -18.201086 -47.710228 -10.9567 -30.54799 -6.5029697 2.4867215 -13.1782255 65.53437 17.011547 -39.77072 4.885824 15.16779 26.283922 25.595224 -5.4375906 -15.844821 3.2828183 61.48602 51.395332 -22.493124 -15.950796 -13.1865015 -8.132697 -34.958458 24.63878 13.812449 7.3514304 -3.8527076 -0.023853565 16.67566 7.7404895 28.918436 24.044935 15.449718 -1.932582 7.841377 15.8063345 29.99717 12.59563 11.537898 -0.063032314 -4.1609764 6.7574477 17.574993 31.789856 13.055345 -6.1184297 13.562123 -5.765396 6.575584 18.519358 19.096893 -4.708404 -9.170991 -2.1600924 8.3360815 15.663048 -23.683535 -11.920222 21.618383 -3.3524864 4.2357173 12.074112 -15.703234 34.582542 -40.026024 -11.02511 -18.628212 31.108105 -10.383982 22.089642 9.204739 9.856495 -5.3697686 -7.2428203 10.103648 -4.1585207 16.975513 5.937788 -40.656208 -31.391428 2.892968 3.4815137 -5.4918127 -4.2312074 24.902065 -9.420555 -3.6103373 -9.898494 -20.364569 0.034970388 27.605263 10.234648 -13.22724 14.684275 6.351384 5.164553 14.668474 -19.173117 -7.804845 5.366928 -13.1143265 -21.947453 5.220733 0.24243748 7.7650366 -7.144998 20.034683 7.048314 34.467808 -20.601772 7.674086 4.810299 -9.710996 7.5836277 38.36072 32.041954 -13.025669 -15.842258 7.907719 10.01782 -11.639064 7.651466 9.185832 9.46409 28.857178 -15.048102 -16.596848 1.2555707 27.077316 2.8469276 34.98408 -36.320637 56.675434 -17.874044 -4.4512367 -59.582657 -8.51422 -13.021232 27.783367 24.345469	[8)-alpha-Neu5Pr-(2->]5 is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 5). It is an [8)-alpha-Neu5Pr-(2->]n and an amino pentasaccharide.
70678856	11.1261 35.279705 6.9420795 -4.3986 14.170727 -45.34508 -13.272579 26.26879 24.82291 16.853722 20.773428 -27.845657 -12.778535 29.101479 14.499344 -10.025532 5.3509603 -4.777828 -53.782856 19.624968 -29.971138 -22.459133 -38.07182 -10.306796 -27.204884 4.217797 -8.821953 20.477203 -1.7266436 -23.395342 4.873089 5.0405884 6.4233685 11.594105 36.383923 0.09769189 4.984442 23.384636 7.372034 -11.461505 -23.8154 6.22095 -8.339115 -10.823067 -19.798275 1.194234 11.034862 0.6646325 0.06284936 10.90995 31.5922 -10.719237 19.670366 14.126713 26.873402 -10.551102 -4.2537546 -8.299908 -21.678902 -17.048935 6.237523 -12.940643 9.704334 10.633532 -10.591481 0.0765207 7.276632 3.8958209 6.687575 2.4842 0.89958155 4.2892723 -27.51784 6.898403 -3.6397328 4.849062 -30.66175 21.039066 8.160025 10.295839 -6.1867547 -16.178463 1.9196157 9.485021 -3.3146152 2.0906732 28.203999 10.299532 18.883492 -18.894156 -7.033924 -8.691638 7.2346067 -6.5166364 -14.554962 -1.6308423 22.311796 -3.6482854 5.39524 -3.4393127 11.95547 6.6558604 -24.994759 1.5908706 7.120743 -5.779265 12.769498 -5.730063 10.683498 25.875446 -23.391035 -1.1687394 -7.863118 -7.8570437 37.060448 -3.0358582 -2.1149657 -1.1308491 34.219933 16.291367 33.057285 -5.691162 -49.702164 1.4461696 23.707382 -33.292477 50.354183 20.851725 -5.665889 26.773952 9.003838 7.132006 -28.484665 30.710203 48.849545 8.745871 19.082561 -6.365974 33.95515 29.933985 5.3900156 -8.908135 8.11785 20.743862 41.612347 -19.761513 -6.650829 45.258747 -37.229374 2.8312826 30.382256 4.110135 -43.79617 -4.7655544 -6.022802 9.509024 33.994072 29.607664 30.565678 -14.180338 -12.777821 0.7810305 -37.89352 -10.34016 10.691479 -25.751783 55.23757 13.367865 -18.813131 -4.903094 13.916559 5.63232 26.87323 -19.120184 4.671017 -7.749497 20.874752 2.1879997 19.51947 5.826782 -9.183667 3.5016508 -4.251038 -15.845861 19.864635 -7.5195317 -3.121607e-05 -8.819305 -0.023821905 -13.155154 29.660246 8.285682 0.54766023 -0.38534445 -15.014852 5.1014156 -5.705905 -15.514938 -8.706675 -3.9247813 -3.6530952 -15.685375 18.218803 28.58583 13.737615 11.4752445 2.4694645 -14.092949 21.510458 24.166046 4.078491 5.748927 -5.0391626 20.300978 -8.6494 21.54717 8.561138 16.350697 12.723798 -7.247909 -5.2173505 -39.57987 -12.510437 6.917338 -16.01868 -24.522137 -5.0254025 -14.46099 10.609798 -12.260286 -5.145718 19.935394 1.5365374 -2.6865442 -2.07052 2.388478 27.719767 -6.7569237 -4.962559 -9.586883 6.1990337 -14.639128 -10.543481 -6.7761517 20.471733 -0.7974175 3.6072178 -10.904917 -0.5766475 -10.504665 13.203342 12.870584 12.880182 -0.7429359 3.748138 23.128626 -5.765863 -37.755535 -11.916626 -6.993588 -10.361204 -6.881525 2.6208725 5.3227196 6.601155 -10.146038 0.5198401 8.04233 2.500815 0.6211817 2.6334531 15.74888 19.089886 -9.741436 41.72227 8.184241 10.696166 -22.41104 -0.18287838 12.142814 14.30005 -19.303417 -9.275897 -1.0056973 13.160836 -25.853855 -1.6746173 -20.45296 5.900936 -13.572932 15.359738 -0.10863358 21.702408 -13.75486 8.115219 -18.974007 -12.419204 9.080824 0.7646232 9.340261	PppA2'p5'A2'p5'A is an oligonucleotide comprised of three adenosine residues linked 2'->5' and with a triphosphate group at the 5' terminus. It has a role as a protein synthesis inhibitor.
91825563	3.6697187 10.446088 -1.4371411 -6.064703 -11.628013 -14.147176 -10.1458845 -2.5035434 3.2624261 12.144753 13.671133 -8.378184 0.90918946 10.586409 4.3735113 -3.2051225 17.184689 -3.5077026 -20.139593 6.2492895 0.68622243 -18.071367 -10.1847725 -2.2115538 -12.709756 -2.9351106 3.4687934 22.289442 -3.105075 -11.4547 1.1847596 -4.0046415 -3.2444365 10.743437 15.235417 1.5801967 -1.8826904 11.1357565 -1.2456361 -0.36258763 -4.830921 11.602808 12.073994 -10.947484 -2.1848395 -11.930473 0.7902347 -1.2324926 -1.1882397 10.582726 15.024826 -8.104177 8.574771 3.6125934 6.7354474 10.255267 -8.226706 3.998357 -4.9110856 -2.0801313 7.679524 -9.310067 -6.727429 22.299208 -7.584963 0.89499235 10.106099 5.153762 9.128909 -0.8590083 -6.129563 5.3291116 -14.667264 2.5457995 3.1777215 -4.108868 -15.486124 20.694601 5.9167876 12.617243 -5.6712456 -4.5247993 -0.052929103 12.647769 3.647109 -8.791622 2.8589306 -6.609396 19.374722 -6.430288 1.05656 -1.5632211 -1.1938298 6.4137583 -4.991583 5.195676 7.800909 5.9022884 -3.2710953 -6.9088397 4.7801557 -16.43328 -14.439377 -2.7005777 7.4009075 8.028948 -4.732711 -19.118618 -2.7929983 10.781384 -7.21336 3.284482 -5.4072866 -5.5956182 13.968243 -6.18884 -0.52704525 1.5504016 6.6899724 11.6636915 2.8080773 1.5652485 -2.899133 -4.278258 12.139093 -21.57577 17.82932 6.048945 -2.6862495 14.403036 4.666194 1.0544081 -16.008911 12.488218 18.227333 6.2711124 2.733889 3.1464088 17.399788 16.112934 -6.651058 -2.7936502 -6.026686 5.133448 11.279028 -19.491575 -7.53707 8.261499 -11.448156 -3.2561636 -2.6081452 0.3150816 -19.11268 6.452929 7.282168 -0.4502445 9.233871 9.533579 14.367348 -12.308693 -15.222101 6.160403 -4.130134 -8.842115 -7.287401 0.043345883 23.669437 13.2320385 -20.490473 -5.1161146 4.33906 15.678506 4.937969 5.9820795 -7.3319798 -6.0265226 7.2995243 16.5088 -3.8206751 1.1123065 -4.2975817 2.5756793 -18.810291 -2.63554 3.1191123 -2.7741857 -14.390403 6.1952114 3.8759923 2.100571 9.425927 6.8878846 6.4461145 -5.1124234 6.8196106 -1.3264587 21.280643 -0.99535257 2.5841563 7.632274 -2.928248 -2.046957 5.8862386 17.862347 3.9870038 2.6337645 9.460144 1.9901042 9.2251 10.958895 1.3646212 -2.6935782 -3.3298557 -15.983257 4.8599257 5.3160214 -0.89078 -1.5222594 5.8175316 6.447736 5.2839446 -6.767975 -9.039502 3.765392 -7.7499895 -6.1900296 0.7744677 4.5692463 2.014712 8.319284 7.3257494 7.2860065 3.179756 -5.620899 0.69900405 4.871272 2.3972116 -2.1395688 -9.894862 -13.836129 -4.081487 3.2296295 -9.269712 1.1842471 -5.6365185 -6.6584935 -3.517052 4.6006083 -8.2282505 -6.6823826 6.2252 4.388608 -7.349728 -0.7285507 -0.5141685 9.310028 2.3907173 -5.937579 2.687049 1.1896163 -8.453486 -5.110135 -4.848086 -1.5190706 -7.4810996 -1.9815004 -1.9022108 1.6704354 6.05863 -2.8593974 0.22027369 -9.324613 -0.66607195 16.401726 9.737616 -2.2082498 -3.3865643 5.082994 -0.2976609 -3.558275 -24.937456 -1.4372137 -5.752741 7.3252983 3.4033847 -8.168412 -7.052342 -1.882597 17.099733 5.092683 11.41483 -2.0295498 22.471363 2.2074554 -5.163276 -21.647501 4.7839932 -3.9355931 3.8563344 15.480804	Trichagmalin D is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an enoate ester and a methyl ester. It derives from a tiglic acid.
98569	-4.295889 2.673167 -1.4302478 0.21827933 -2.2622397 -7.9661465 -8.973107 -3.5762892 0.021323577 2.1668916 9.543144 -9.914465 -0.11473018 17.495003 7.366793 1.4258827 6.3322315 1.3089824 -11.186382 9.91642 -1.971679 -0.57008773 0.51364243 -6.496252 -2.3564696 1.375886 -3.0709105 13.699565 -1.8974167 -0.80372655 5.4326878 -1.9155796 5.563898 7.0490923 1.5013459 2.556746 -0.091968104 2.0573492 -0.54879045 -4.134035 -0.7144338 5.3867564 -0.7215752 -6.894443 5.985458 -10.584552 7.226506 -8.333192 4.8690267 3.8819287 4.996542 -6.517018 4.5491014 2.870841 -0.27415943 3.0983183 -3.5605836 -1.7791789 -5.2670064 -3.4426506 -5.423162 -1.4861838 -6.91713 7.780885 1.3658972 -7.3477755 0.09588059 1.6524354 0.38660717 3.1020794 1.27011 2.3362446 -0.5880456 0.65827745 -0.24779965 -3.2440448 -11.304929 12.8031025 9.602977 9.015749 -0.5614179 -4.0624123 -2.0915353 3.0710692 2.8767178 -3.2655354 -3.47029 -7.9762444 14.517685 -5.520805 -3.3112347 -4.819452 0.7413876 -0.1792451 3.0008397 4.296953 1.0992528 1.5517975 -0.15616105 -1.5027933 -0.114379324 -10.5445 -7.906155 -1.9538364 4.5118556 4.750295 -0.5437868 -11.108874 0.85525763 5.000998 -3.1761606 -2.973801 -3.8796778 -2.7259018 10.402513 -4.7120934 1.8843396 2.5187652 3.4450278 3.7701123 5.2073083 0.82483345 -1.3993299 1.8110945 10.265514 -11.802713 9.904394 5.067466 -6.641825 4.110562 2.792275 1.4573033 -10.545414 2.5224621 11.584317 5.9417977 1.2927465 1.0051872 2.765435 9.456037 -6.3861504 -1.776217 -2.5806816 1.9988699 7.312087 -7.082659 -3.6940618 0.3802734 -4.996341 5.480488 5.8848224 -2.9321325 -13.841263 2.9223588 -1.7141747 3.8584783 6.6807704 -0.6419878 3.4587648 -8.477988 -8.973818 0.21499364 -5.4594564 -1.7653613 6.4063745 -5.590457 8.756876 7.8296146 -3.82598 -3.6569107 1.210768 2.1497962 5.239071 -1.3396178 3.0032053 -2.1300745 1.3857903 8.006504 -5.600014 2.388301 4.407218 0.79471964 -5.504678 -4.4524865 6.526202 -5.5853076 -5.3487577 3.2184145 0.059961617 4.3069944 1.2106855 -3.3346004 2.9278574 -1.0805553 -4.1871486 0.7219018 2.4191446 -4.876124 1.829677 1.7155647 8.845906 -4.181959 4.837244 2.4276836 2.9336505 2.4827714 -3.189638 -0.41637748 2.5256045 3.8701708 -2.3218064 4.257892 0.27826256 -1.2076178 4.595993 3.3723178 1.0544407 4.4714155 -2.069058 -1.5169849 8.178375 -9.8787565 -4.9686017 -1.195225 -5.8155866 -4.54733 5.8421297 -3.1820326 -1.2620918 -3.634799 4.33825 9.691074 1.0290275 -3.818793 -0.64480495 3.0548732 -2.1384153 1.988417 -2.01722 -1.3435374 -0.99897015 -7.331623 -3.8848896 -0.38085938 -0.8659375 -0.9508269 4.640279 -0.0012525581 -2.0923862 -1.1552138 -0.7365007 6.616602 7.5278296 0.315954 -3.2806191 -0.55102634 2.149233 -6.8451505 1.0060115 -4.263755 -3.6483107 -4.865912 -5.737025 3.3920457 -8.933959 -1.0135237 -3.6202412 1.7126671 0.4861543 5.618749 1.7816472 -7.3535967 0.92327785 10.640515 10.739299 -6.389569 4.3301 4.5077524 0.805179 -3.4573486 -13.491474 -5.825422 -10.514342 6.934597 7.2564507 -5.919625 4.441085 -0.68204284 7.5952873 -0.5719597 0.5977053 0.9318206 11.378022 -4.406869 2.3527265 -5.5780845 -1.6777294 -3.2074323 2.9421954 8.82813	2,3,8,9-tetramethoxy-13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene is an isoquinoline alkaloid that is 13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene substituted at positions 2, 3, 8 and 9 by methoxy groups. It is an aromatic ether, an isoquinoline alkaloid, an organic heterotetracyclic compound and a tertiary amino compound.
54765	-2.4957345 1.7549324 -2.1874065 -3.897469 -2.4201689 -2.5604966 -1.5523133 3.3284 -5.5521693 4.5126433 9.380566 -6.385707 1.3954067 5.6334853 7.3981857 -1.6899855 4.8108892 -3.4506593 -13.976906 5.495834 -5.347213 -6.885785 -0.32104218 -7.3527956 -4.091974 0.9671226 1.1470026 8.966623 -1.6437311 -10.622674 3.1208715 0.5170697 -1.3677144 11.486404 5.3031564 6.054034 -1.111705 8.395115 -0.33219385 0.44615254 -3.8469107 3.173226 -1.6555312 -7.583087 1.2314484 -0.86623824 7.1009974 -6.098266 1.9744813 8.047402 7.7264695 -3.0652125 6.6994133 0.96824956 5.4240694 4.3516316 1.3357539 -0.6158921 -3.0433395 -2.7465832 -2.8735223 -1.6006495 3.279968 9.529269 -4.103938 0.29051146 3.7121227 -3.8649664 0.03209877 1.6262609 0.44613886 4.7000356 -8.875226 5.571835 -3.9449024 0.084563956 -6.4695415 2.9835653 8.310627 6.9693933 -2.7870765 0.24282482 -0.7543444 3.2699635 5.271319 -2.8922958 3.2558804 1.2389702 8.595256 -0.58178777 -3.7498431 -2.5651877 -1.019233 3.9661312 1.294471 2.935502 2.7828197 1.0297828 3.5333023 0.7477646 2.2564645 -6.1651635 -1.6758227 -1.2665639 -1.1764508 2.0563824 -4.197481 -4.4821043 -0.34677845 5.6777377 -8.005729 -5.5576115 -10.071943 -4.0293226 1.6355784 -0.9206415 0.94899803 6.204334 -2.8244178 4.9829392 3.0819323 -1.1451334 -0.06593868 -0.7797878 4.738755 -11.613382 10.154035 7.5223684 -2.8627248 6.403221 7.9622316 -3.072982 -11.828256 6.1526904 4.459742 2.4761772 -2.6246862 -1.396107 6.432175 2.1985512 -9.728979 -2.7020361 -2.9676151 1.4321599 8.524076 -10.950814 0.13694829 1.8476025 -7.8485208 3.0397832 3.5602932 -4.6393504 -11.751198 5.7895846 -0.01865618 -2.3788836 2.6829126 0.08329129 5.0625496 -7.259408 -3.9441218 0.9748174 -7.6144414 -2.9112911 2.7964287 -2.007348 10.068781 11.953833 -3.458493 -0.46268073 3.0222454 4.651458 4.3265605 2.8157923 2.749269 -6.022006 7.525648 6.76 -9.083827 -1.6078527 4.976088 -1.0387678 -5.6580324 1.8595845 2.711438 -1.5578513 -6.984584 6.304752 -2.7599537 0.98686296 5.052759 0.843547 2.7024922 -0.7222389 2.665363 -2.2180474 2.7111661 -1.1201389 0.817 2.6325707 1.5509586 -4.219239 3.0839112 0.16991124 -2.061788 -1.4914715 -1.784502 1.9229838 1.184525 2.8019722 0.381741 5.7107644 3.5564876 0.69977856 6.1488857 5.1312547 -3.0184498 7.741463 0.99305785 1.9239833 1.8175907 -4.64391 -5.7850246 -0.4762712 -7.8099446 -1.4483974 5.5423317 -0.2267445 -0.39105523 -0.11186144 4.1730328 9.435413 -1.997735 -4.433686 0.44796157 4.275422 -1.8079035 -1.383951 -0.9680349 -2.1258857 2.0123465 3.3204231 2.6974642 -3.009735 -2.5766928 0.08599283 1.4958214 1.1226618 -5.56424 2.0533912 2.524655 5.381788 6.0066304 4.0559983 -5.8117056 -0.63372695 3.5108674 -4.1977706 3.24566 -1.6886864 1.6834615 -0.034894973 -3.2137313 -2.2468324 -4.143755 3.73182 2.7720513 0.94292444 5.2750483 4.620389 -0.3428898 -5.409797 1.0892942 7.4105177 11.540069 -9.085421 -2.8889234 3.5734372 2.2986162 -3.2132442 -12.631083 -5.748498 -6.7522707 5.591248 5.2205234 -1.5974883 5.0038166 -1.3779871 6.898651 2.3672845 5.4997067 -0.66054016 8.855621 -5.807341 -0.6469073 -11.063611 0.811058 7.2905993 4.289078 1.8072579	Bambuterol hydrochloride is the hydrochloride salt of bambuterol. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. It has a role as an anti-asthmatic drug, a bronchodilator agent, a prodrug, a beta-adrenergic agonist, a sympathomimetic agent and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a hydrochloride, a carbamate ester and a member of phenylethanolamines. It contains a bambuterol.
46907933	2.3163054 3.8113034 2.2566643 -7.879879 2.8555975 -7.018675 -3.55969 4.583318 -6.996914 4.6712995 8.225353 -9.137478 2.6297777 0.5619622 -1.0389726 -5.507955 -1.4238446 5.1548905 -13.238558 0.6401372 -4.974624 -6.0750356 0.564363 -11.850066 -4.1334515 8.211026 0.45511183 12.593451 -5.5505114 -9.215402 -0.27722833 -7.9573574 -2.443241 5.6329603 8.937045 7.6814466 -4.7788806 16.379498 -0.47634235 9.919097 -3.3079417 -9.057575 -2.2446344 -2.4857178 -12.934768 1.7420915 -0.033653826 1.5984004 -0.88496315 4.91653 9.169928 2.947674 8.662741 4.0135984 6.869041 -7.8448577 2.4008653 -1.2409499 -0.69205487 -4.7150164 -0.44788647 -11.521886 1.9091982 12.566994 3.976474 2.6019852 1.0857481 -1.2120488 5.561659 -5.7366157 0.5817307 0.66485393 -7.033288 5.843381 -2.2449155 1.917649 -4.91915 5.7912583 2.5218031 4.432307 -6.592806 -1.3260033 -0.66588336 8.228043 2.7389264 -1.3725351 3.2058372 3.8427732 11.818459 -5.3170476 0.10195036 5.9588633 7.5363383 -1.3735986 -1.8204486 0.62073433 3.227851 0.6650856 4.9591503 6.0364795 5.485514 2.9432251 -4.342126 -1.6437509 -12.382903 4.6672916 0.19580473 -2.6210518 5.3282127 11.211719 -7.2848983 3.4215446 -12.201521 -2.3426442 2.2837188 4.1490307 -1.4920717 5.5176044 6.198861 8.976407 14.1125345 0.96841586 -4.0861893 -0.41259333 4.0647917 -21.193007 11.0278425 15.8132105 -0.32710227 8.781717 12.629426 -8.512283 -5.5643077 3.9282951 7.1884007 -1.2333726 4.1930394 1.9563173 16.630968 1.2916181 -7.824709 1.9679428 0.74231863 5.3306656 13.184283 -16.742382 -2.7895246 11.0477495 -9.184344 0.61851037 2.508983 -0.8198861 -12.89171 2.7649324 -5.047417 4.7160015 4.7866263 10.731637 17.59151 -1.762305 -11.885099 6.6296606 -5.1109586 -9.637382 8.504531 -1.8375376 4.753544 12.422869 -4.3532376 9.031113 6.010261 11.305268 -0.58009624 5.1782794 -1.2238153 0.27950335 17.491892 5.312595 -12.278602 -13.714058 3.705785 2.1044426 -6.01247 -2.4275913 8.344802 4.2343493 -7.917551 2.8442974 4.7932515 9.896233 6.9965677 16.933792 -1.4807768 -2.5373125 -0.5353615 1.4013916 2.779599 8.382854 5.7135863 1.7078384 -7.392431 -0.79315656 3.597309 2.1970284 3.6342137 -5.6927247 2.2899387 -0.7261811 3.2996778 1.9716759 -5.6361785 0.042544506 4.3668666 -9.028586 0.35891658 -1.152235 -6.0138693 -2.051279 10.262936 -3.4310944 -3.2143655 8.940673 -6.6999083 4.7987638 -19.252329 1.2667148 -6.160059 0.7144348 -5.7952843 6.386348 5.0950418 4.0403986 -5.905887 -7.5375667 4.6553974 1.5619674 13.207689 -1.570468 -6.632008 -0.57072634 -1.6186711 -0.7990158 3.5135787 -3.127619 3.212319 2.5643373 0.59085405 -0.01586686 -4.732662 7.8484154 6.8218575 2.44049 -1.5565871 2.031715 1.7398945 -2.6714938 8.930421 -5.9229107 -6.4391365 -5.8461843 4.6171002 -7.589373 -0.9298117 -5.6309414 7.700358 2.4854279 1.8964024 -6.8704357 9.240859 -3.232911 -6.9650493 -3.1822135 4.743052 6.2833652 2.3086097 10.960975 -2.5730958 -3.5172658 5.614146 -7.6541643 -6.628185 0.29889813 -3.8546174 -1.1484566 8.428974 5.9244475 4.2712207 -3.8776402 5.8320055 4.0281467 11.717441 4.786825 6.7266803 -2.9657261 4.473398 -9.639435 2.7547526 3.4649644 5.1515284 5.9638963	(R)-oleoylcarnitine is an O-acyl-L-carnitine in which the acyl group is specified as oleoyl. It has a role as a human metabolite and a glycine transporter 2 inhibitor. It derives from an oleic acid.
5280411	1.0796769 5.0477977 -1.7229555 -2.400937 -0.41468364 -4.3374643 -4.655415 2.2463448 -4.6924253 6.2825775 4.540657 -6.2967057 0.25982666 2.8022137 1.635559 -3.0259027 2.4012427 3.3331864 -9.344547 1.6169891 -3.2716687 -5.6992784 -1.2864583 -6.2661595 -2.084883 6.1897326 0.51681685 8.309396 -1.9144402 -6.353121 -0.516168 -4.889361 -0.601254 5.3760886 7.239075 4.0658526 -3.1003733 8.974384 -1.4370567 3.7604098 -1.4807441 -3.5704792 2.4178119 -2.7662168 -6.5206766 -0.6578271 -0.6964425 1.2011973 -0.86660266 5.7438574 6.1015215 1.7735078 6.5549254 4.015274 2.9574738 -2.496116 -0.3567916 -1.5359589 -0.2140966 -2.6218839 1.6862397 -7.0839753 -1.0795217 7.687576 1.9288666 -1.2004473 1.6793523 2.5368738 3.0076578 -5.0260353 1.1532676 0.6537949 -4.2424726 1.2713675 0.75577205 -1.4333961 -1.8813221 6.335728 1.7834631 2.037941 -2.4432688 -2.1846182 1.7773255 5.8044796 2.4756968 -0.8613504 1.3088022 0.11688512 7.55925 -6.7339654 1.8237253 4.431305 5.740997 -1.6427296 -1.394054 0.32933164 -0.5371991 0.632963 0.5292661 0.72832286 1.1935718 -0.60576355 -5.846705 -0.8698293 -1.9557341 3.5085316 0.5155034 -1.4225869 1.4849795 6.3055468 -4.1190057 0.6728211 -7.2636456 -2.520555 1.5358784 0.19294865 -0.48941657 3.4865088 4.0674973 6.1323605 7.960807 0.8302946 -3.6967125 -1.3211706 5.9454956 -12.328662 8.138626 7.781813 -2.6002052 6.6262546 8.862511 -3.643718 -4.3187675 2.4960506 7.348765 0.4738226 4.5227485 2.7313855 8.863346 3.9202154 -2.78918 -0.5987989 0.103373826 4.943607 8.218406 -8.625054 -3.5701332 6.259745 -5.867256 0.36246908 2.3817263 -2.4606764 -9.430151 1.0837748 -3.8468368 1.3457992 5.288569 6.2690015 10.206443 -3.2432 -9.040889 3.1180148 -3.954766 -4.9797745 5.831913 -0.845691 5.353973 7.290077 -5.8917365 3.2974784 1.6436442 5.988594 1.2579769 2.0267174 -0.011685431 -0.84048843 7.7610908 3.9827065 -5.164433 -3.3016748 1.5515423 2.1850173 -5.3601813 -0.6337622 5.981176 0.7109735 -4.7546706 1.3679178 3.2485468 5.584161 2.8228269 7.5121474 -0.26535708 0.21784493 -0.50509036 2.865391 4.6379166 4.9942446 3.849336 2.2256653 -3.6502535 -3.2092714 1.9690281 3.7504046 1.3210303 -3.6563048 1.6217794 -3.3082874 0.9106922 -0.42564547 -1.5884141 2.7853003 5.1969295 -7.820782 3.266856 -1.6967478 -3.8923042 -3.4838548 3.6823728 -4.4658055 -1.3569387 2.4423144 -5.365487 4.1694098 -11.760509 0.13569766 -4.2245803 -0.020192303 -4.042987 2.4773998 3.2719467 2.0894573 -1.43679 -4.885077 -0.4509851 0.916863 9.319467 -1.414578 -4.788186 -4.2308507 -2.3837395 -2.5283399 -1.2550545 -0.48942837 0.38024265 0.07508541 0.9803861 -0.7129467 -4.100262 2.8256512 7.1621814 1.6209792 -3.7067513 2.7197263 3.2306397 -1.3887796 7.9673357 -4.102004 -6.424062 -4.7333727 0.7493958 -4.948143 -3.5322027 -1.6922984 -0.15200987 0.0131947845 3.0518007 -5.6352606 4.965145 -1.6666431 -4.2504096 -1.3712384 0.6091311 1.9259502 1.1817405 6.7190995 -1.332122 -1.0802872 4.533699 -4.3251915 -5.7341843 1.0405576 0.09140582 0.80778074 6.1071053 1.5627347 -0.8208119 -0.90012586 6.2446437 4.7296166 2.7035322 0.03841515 6.679978 -0.45949504 2.0661554 -4.9753375 5.682004 -1.1263713 1.9693054 4.9767103	(15Z)-12-oxophyto-10,15-dienoic acid is an unsaturated fatty acid, a carbocyclic fatty acid and an oxo carboxylic acid. It is a conjugate acid of a (15Z)-12-oxophyto-10,15-dienoate.
3085401	1.5230205 4.829704 1.944481 -4.828967 0.13457185 -4.2758436 -2.489642 3.4013202 -2.7216167 2.3763971 4.119444 -4.8773823 -0.16420923 -2.333669 -1.498425 -2.220188 -0.043244015 2.485347 -7.2734447 0.55041605 -3.897319 -2.8528469 0.03796497 -7.240014 -1.8727577 2.9128268 0.69563663 4.529766 -3.5868983 -4.2460747 1.0258877 -4.0187182 -2.0660942 3.8427818 4.543712 3.7557993 -2.7613847 8.437191 -1.1164528 4.054927 -2.2341793 -3.600518 -0.79411805 -2.5432448 -5.7737193 -0.04350724 -1.520559 3.4841704 -0.5640441 5.8226895 4.6846166 2.5899827 3.4751194 3.1447058 3.0534725 -3.439659 2.1239557 -0.06275967 -0.614348 -2.3128414 -0.96433264 -7.225776 2.2925043 7.902911 2.623138 0.37053716 1.2982862 -1.4621145 2.5466788 0.23523174 -0.30018127 0.3736815 -3.6006393 3.2536368 -2.183917 -0.045634173 -2.0308359 4.466073 1.1276588 1.8410279 -4.5695047 -1.483426 0.23245685 4.1105347 2.1413157 -0.82553214 3.2429674 3.69046 8.874893 -3.504114 1.3939744 2.8573513 2.114657 -0.12242709 0.8824803 0.5477041 1.595014 -0.008414075 3.1335728 3.309968 3.7365577 1.91576 -3.65298 -1.59149 -5.053322 2.0692956 -0.031279474 1.4875644 1.0494012 5.135705 -2.5900624 1.3447405 -5.201879 -1.4466293 1.5122836 -0.33689892 -2.065295 3.161192 3.609496 4.7702374 6.410864 2.2474692 -4.942704 -1.1882437 2.201974 -8.14255 4.957438 7.091213 0.5027753 4.3028 6.658873 -2.684491 -3.524049 3.8551414 5.8595924 -0.6757801 1.4652336 2.2930543 9.79589 0.8050829 -5.0936637 0.1272229 -0.61187375 3.2964904 8.352059 -10.248512 -2.6765482 6.900407 -5.1539664 2.046545 2.403774 0.6476788 -5.490852 1.9220273 -2.728021 2.3267152 5.367461 7.394038 10.160748 -1.4287624 -7.5647106 0.7753414 -3.6877356 -4.86341 4.816217 -0.025667295 6.5318413 4.7632527 -4.1339016 5.2009673 3.4835377 6.335029 -0.12133035 0.2488955 -2.223351 -0.011299431 9.573584 5.1118674 -7.282564 -8.134396 0.45867163 0.23313376 -4.45592 1.7583765 4.5190268 2.348577 -0.8256393 1.3827238 3.129681 5.0039616 1.7952461 8.337382 -1.26988 0.3026311 0.027011484 0.44600216 2.003421 4.539405 2.3384216 1.0462146 -3.7811248 -0.85674953 2.3329341 3.6539657 1.3948704 -3.9709244 0.053580493 0.3166597 0.04262708 2.0803335 -1.8162824 -0.5682046 2.7904983 -4.9996734 -0.45970005 0.526634 -4.3286 -1.5895398 6.402199 -2.414446 -1.9066997 3.979695 -3.0214972 4.6265426 -11.601542 0.9145907 -3.1570427 2.222961 -3.994968 3.643778 1.3046882 1.9203993 -3.0148497 -4.1296105 1.3210417 0.37128726 7.6001854 0.3091482 -4.3021817 -0.6603517 -0.047861516 -1.281318 2.61917 -1.9857428 4.061294 1.5093229 0.59922254 -1.1044176 -2.1600206 4.459141 4.3705525 0.42350847 -1.0471598 0.4503163 1.2090966 -2.9122276 4.1502547 -5.038271 -3.5772033 -1.579472 1.4547858 -4.2988205 0.3344857 -3.041642 3.8214839 -0.055365637 0.38933298 -3.4645462 5.0372257 -2.926752 -1.9331235 -1.8237516 0.4705775 1.3685353 3.1094613 7.8818107 -2.7747698 -3.8718476 4.3504157 -1.3872058 -3.2780027 -0.2561592 -1.456761 -0.95078516 6.678452 1.5782393 1.1578203 -1.2232422 4.7390695 2.9340534 5.869798 1.0559803 6.2985115 -1.6165292 2.4340518 -6.5586224 1.9313127 -0.6588379 3.2373178 4.045618	3-decanoyl-sn-glycerol is a 3-acyl-sn-glycerol that is the R-enantiomer of 2,3-dihydroxypropyl decanoate. It is a 3-acyl-sn-glycerol and a 1-monodecanoylglycerol. It is an enantiomer of a 1-decanoyl-sn-glycerol.
53262739	5.57319 9.123254 -6.8193383 -2.437203 -7.0490575 -6.642941 -9.854077 -0.2624185 2.157167 10.021666 8.141564 -9.015545 -0.32291582 19.489616 3.3738241 -1.8934814 11.1513 -2.5391908 -13.265629 7.6691914 -8.454391 -10.897655 -10.455827 -0.35590756 -9.489284 2.5880408 0.4820456 18.815586 -0.20484844 -7.0345764 1.8199499 0.74292463 -0.684343 7.7708216 10.821965 2.3017519 0.08136399 3.3567681 -6.4398913 -1.6912605 -3.2788868 3.2904887 11.906995 -5.760333 -0.6992424 -7.160915 5.136873 -4.803971 -1.2817827 6.3166986 8.845768 -5.146397 6.3047233 0.65883446 1.8578365 6.4427395 2.3562024 2.2718456 -2.0858185 0.59603584 7.199793 -7.105274 -6.319086 7.302297 -3.678398 -1.7372693 4.3886986 8.858471 1.6589067 -3.3412724 -3.4276023 1.9035797 -6.2331386 -2.3923311 5.5990667 -6.821411 -3.142382 12.449459 7.6415796 7.922789 -1.9638166 -2.82563 1.3954638 8.66974 3.0063815 -8.957432 5.223155 -5.5321507 15.693877 -8.451774 2.4107127 -2.8488162 -1.9415781 0.43872297 -3.9154859 8.375503 -0.38789505 2.7199655 -5.2963915 -1.8996716 -1.6766082 -14.28595 -11.369461 -0.03159258 7.86574 4.0237346 -5.8736353 -9.004376 -6.1476583 6.4431257 -10.39896 1.037766 2.7297647 -1.6626998 8.593519 -4.816558 -0.78548026 -2.6262624 5.9281077 8.378717 4.181845 2.5809853 -4.6945987 -4.159778 8.329925 -13.025773 11.873408 4.5718365 -5.324802 10.714569 7.240668 2.2032948 -10.62043 -0.8488143 11.424831 4.397597 7.102323 5.9915166 8.195986 10.96994 -6.258097 -0.48955876 -2.0812027 6.485033 1.9820182 -6.5845113 -6.0806055 4.035209 -4.823066 -1.4306376 -2.4297297 -5.885319 -12.827123 3.2363546 3.9582863 -4.786791 7.175125 4.468674 2.771624 -5.8089232 -4.859375 3.8000002 -7.52724 -6.2491155 -8.325784 -2.8099678 9.186949 2.4052007 -6.092472 -3.9416227 -2.0222585 4.147311 3.4168322 0.91361356 -2.0056098 -5.2455444 0.32298175 9.443458 -1.8901576 5.277069 -0.39178863 7.9615593 -10.012223 -3.2569366 4.795609 -0.6803601 -5.805949 4.921673 4.126537 3.8505979 6.9926524 6.8285723 5.377456 -6.452048 1.0238931 0.021450326 7.756259 -1.1872922 2.5410666 3.786388 2.9281101 -4.1626906 4.696068 8.55432 3.7387846 8.434045 2.6498585 -4.4569793 3.8941135 5.14566 0.19209152 1.8488796 -2.9779956 -5.566889 2.4612544 2.0356688 0.9519356 -2.3874283 -2.937905 0.2208808 5.761669 -11.269194 -5.031806 0.8281957 -0.64692235 -7.631607 1.3687356 -0.8586064 0.4278558 2.7041707 1.1199111 3.3005743 8.358764 -5.020137 3.8567834 1.731763 3.3604918 0.78866273 1.0442572 -10.290435 -6.735132 -3.7729445 -7.519942 2.5587666 -5.5657363 -3.2437408 1.3370763 4.757847 -3.789366 -7.4732065 3.9952853 3.8969302 -1.2977597 3.9756026 -0.9700279 6.5626855 7.0523643 -1.9628322 1.9303868 0.6854839 -6.2962627 1.3950148 -6.3660316 2.7118413 -9.142512 -2.9367127 1.7688273 -3.7501383 2.068891 0.8287829 -0.9149394 -1.3831391 -5.6083646 7.7676663 8.865231 -4.702799 0.98634386 1.7725289 -0.061573476 -7.94869 -13.208755 -4.101084 -0.4232486 6.0837 3.9948184 -7.781235 -13.863504 0.64983726 11.163462 4.166066 -0.68978745 -0.25935987 14.893646 -1.9602361 -3.567369 -12.510292 4.5874624 -3.4348361 -1.6205531 7.000499	Minabeolide 1 is a withanolide that is (22R)-22,26-epoxyergosta-1,4,24-triene substituted by oxo groups at positions 3 and 26. Isolated from Paraminabea acronocephala, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an anti-inflammatory agent, an antineoplastic agent and a coral metabolite. It is a withanolide, a delta-lactone, an organic heterotetracyclic compound, an ergostanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
25093352	-0.25978017 4.997424 -2.7304802 -4.719006 1.0338848 -4.983907 -8.270138 1.142978 -4.628985 3.57686 7.0337014 -3.3728642 -1.2089244 4.811778 -1.4754764 0.44222257 7.582799 -2.4492683 -7.527788 6.2874207 -9.481736 -0.9770511 -1.8592141 -7.5672503 -2.923751 -1.843559 3.275576 8.914939 -0.68145776 -3.2128763 -1.2994252 2.2962253 2.6068163 7.0749407 0.42175153 3.1579473 6.2868824 2.8985662 -0.5045778 -0.17869608 -5.1096296 2.25634 2.6668785 -1.8265247 -3.965087 -3.4232445 6.2561903 -4.9063883 -1.4388297 2.2078805 7.214287 3.6372097 4.3773804 -0.20018402 -0.22448711 2.8546693 0.4088995 -1.2686206 -5.157201 -2.852421 6.3150163 0.021465547 0.7994634 2.1166952 -2.9065037 3.9448924 2.6979208 -0.9223808 2.4745479 2.6695967 -1.5447956 4.263349 -3.8162377 1.4267095 -3.7662296 -2.9352767 -2.6956213 4.850617 8.051909 3.214721 -0.6023315 -5.1515512 -2.4503636 2.6780338 4.6474075 -6.788794 1.4436786 0.30203915 11.36541 -2.1559412 -5.235525 -7.734595 -0.795021 4.769894 -1.6595169 3.41532 2.3078823 -2.6716604 -5.76603 2.7438993 2.5317748 -3.8022633 -4.134627 -2.1530075 0.047370844 3.0682995 -3.3731062 -2.359949 -1.4784971 7.9592457 -6.1479177 -2.386406 -0.9282163 -1.0243931 2.7682784 -6.604363 -2.1773353 3.9092312 1.9723403 4.3591256 2.1716444 -4.5444827 -3.634636 -1.4620999 5.5044603 -7.2076344 10.611837 8.477904 -0.4150945 6.0613947 5.2924733 -0.42293942 -13.323816 8.730092 7.635859 3.4549677 -0.49195188 -3.219261 4.5720897 4.096884 -1.0554851 -0.2342693 3.1225116 6.867627 8.652794 -10.253839 -5.434061 8.059562 -6.300637 2.148443 2.8663125 -5.1031885 -3.6857278 4.408344 -0.1798836 -3.891982 4.7105336 3.555382 3.9824169 -4.788905 -4.9094834 -2.7879822 -7.8738513 -2.4166167 -2.3793466 -6.332255 13.072748 2.979753 -5.782658 -4.2074246 -2.631986 -0.95275176 8.400164 -0.46259555 5.369788 -5.808071 6.107977 3.9692545 -6.123658 2.3054953 8.740406 2.2595983 -3.6062238 1.2961007 6.020152 1.3592093 -5.4472585 1.5954674 0.41796064 3.3457255 12.032357 -0.1412393 3.671389 -6.3929305 -2.4702587 -1.402577 3.5261476 -0.78681517 -0.8376625 3.7352583 2.5570862 -4.0292015 1.3888022 3.6743567 -0.09878684 4.1846266 0.14975502 -1.5857747 4.147807 5.4952364 -1.7925576 3.6174397 0.6970994 3.8895674 7.821135 4.0854373 -4.0234127 -0.17870027 -5.5685945 0.7222189 7.1648912 -5.174407 -8.783755 -5.9097342 -4.4700527 -0.82565314 2.400244 -0.8409109 0.47573906 1.7515013 0.032391496 8.0844145 1.4386941 -3.9889872 -0.35319963 4.774153 -3.09095 2.7079067 0.88050747 -2.9570014 1.1601734 -2.0659392 -3.327966 2.6421077 -3.0947034 -1.5703309 5.0506 2.806929 -7.2163363 1.040189 4.533161 7.717757 8.786808 -0.047737747 -9.178049 3.0540714 4.698327 -5.645623 1.8137885 -5.047545 -3.398771 -0.7619511 -4.2366014 2.1362727 -6.62621 -2.6808403 -1.0289236 2.259753 3.8610973 1.6998811 1.336001 -1.4768668 3.5675232 5.6164103 13.6225395 -6.3774824 -1.9724524 0.5901573 -1.839843 -1.2823029 -11.723252 -2.761042 -6.497376 5.118023 3.1350913 -3.2819242 -0.99066347 -5.058222 2.5183206 0.41641915 6.1074944 -0.9970934 9.976066 -3.1584113 2.2301893 -10.489622 0.2966204 4.5262237 2.289633 5.440194	N-(1-acetylpiperidin-4-yl)-N'-[4-(trifluoromethoxy)phenyl]urea is a phenylurea that is urea substituted by 1-acetylpiperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor.
70697751	5.777117 8.259873 0.45276153 -2.366869 -5.4695735 -14.677632 -8.970029 -2.9187224 10.2322445 12.361288 6.5679164 -5.6963596 -7.770739 17.01987 5.955932 1.3654008 16.268911 -6.038965 -22.998167 12.27631 -8.812049 -19.044828 -17.656437 -0.40052566 -15.746489 3.959153 -0.87629426 19.465393 0.8320345 -10.078066 4.567168 1.6036844 -0.1676836 10.462502 22.344143 -3.19354 -4.448117 10.977357 -7.255536 -3.041282 -13.905633 6.8470054 15.110476 -0.5366308 0.07314871 -6.0524373 2.5913267 0.46586424 -3.6247861 16.208097 9.3480835 -9.99052 12.327405 -4.161417 9.94498 11.571523 -3.8645408 14.386954 -4.48261 0.4532016 11.166237 -11.396746 -4.3968234 19.333916 -6.6941643 -6.11703 4.465522 7.270511 3.6960557 -9.04493 -7.8458586 4.40277 -10.958957 1.7448654 7.7730665 -7.9807043 -9.179764 17.827747 3.2507505 6.8587127 -8.48257 -4.0298867 -0.19664204 11.02105 4.1725464 -10.550549 10.878097 -5.283089 18.232004 -8.27671 4.706916 -2.0844991 -5.413838 2.781805 -4.9657526 4.646571 0.5507566 3.544021 -3.3869321 -4.862867 6.019611 -12.953666 -15.414564 0.8344757 14.7803955 9.035772 -7.623214 -9.984846 -6.829793 11.174033 -12.522954 6.606717 10.160461 -2.4239225 18.794682 -11.909525 -3.3943079 0.8671855 11.77968 11.0096245 6.949365 6.335612 -10.163978 -3.82288 13.565449 -24.117966 18.91064 7.9067497 -12.244467 14.253513 0.8842019 4.87908 -17.252628 11.975105 22.061663 5.7772937 9.346603 2.632129 14.990783 15.303946 -8.8057575 0.10964659 2.828357 5.907187 8.640971 -8.271774 -11.091342 14.344464 -13.223118 1.164107 -0.5988362 0.6698142 -10.052067 4.259116 5.1614356 1.4532627 15.38305 9.801527 15.765494 -6.8358927 -16.054277 1.037065 -11.710772 -4.6993732 -10.5518875 -2.3921335 25.405485 6.802296 -11.670996 -3.9193397 5.030115 10.12568 3.8059473 -1.0709919 -5.87052 -2.041992 4.186081 13.962861 -2.6612763 4.0266204 -11.905315 7.523193 -14.274053 -0.2152323 6.909679 -1.9832417 -0.6859615 -3.606589 4.3431253 0.9589614 11.170643 8.419339 5.3876553 -1.9982208 5.6173973 5.0491095 8.768908 -0.68460566 4.4012 6.1397266 6.2243414 1.7846981 9.384279 16.627651 9.5684 6.167345 2.413899 -0.5337633 0.60126495 10.421938 2.6825306 -4.865703 -11.279112 -11.208528 -0.2208192 7.901939 2.9818022 -3.377911 -0.73469377 -1.3102388 5.622404 -10.265834 -3.4482706 4.113008 0.102939725 -14.631726 -9.540448 1.8706038 4.5943565 8.782418 -0.95389396 -1.5457838 9.660775 0.7365377 0.32055435 4.2998147 8.7434 2.9997578 -9.735811 -13.519301 -7.0390024 -3.7833958 -7.4645653 2.5040808 -1.6518662 -0.9205679 -0.078508586 2.389022 -3.891127 -10.135656 4.612636 2.559089 -5.3102245 7.145736 4.3786626 13.293851 6.208273 -12.42614 -1.4434229 4.510914 -13.781572 1.4882439 -4.2114196 -0.6090839 -6.4258423 -9.65437 4.2545657 -2.8961377 10.607787 -1.3127801 -0.764006 -2.5363414 -6.030075 7.7754254 17.557339 3.4741464 -2.7515988 -3.939202 -1.7797719 -3.0693882 -11.340228 -7.436747 0.76915944 4.4763284 3.8248625 -14.877144 -19.364542 -4.1574183 17.985317 7.8516555 3.9115572 -6.905183 25.23952 0.19600263 -3.7605352 -20.255186 0.8905294 -6.4149494 5.892968 8.245996	Floribundasaponin A is a spirostanyl glycoside that is pennogenin attached to a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the stem bark of Dracaena mannii, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a spirostanyl glycoside, a 17alpha-hydroxy steroid, a beta-D-glucoside and a monosaccharide derivative. It derives from a pennogenin.
11989	0.90981245 4.0860443 -2.2040093 -1.7718523 1.9628364 -2.0419555 -4.736901 0.58997273 -3.9058745 2.2702465 3.269985 -3.4174848 1.3133746 6.046663 2.4593964 -1.7660782 0.6814615 0.61128545 -4.750389 2.704993 -1.9418015 -0.4636389 -0.30492505 -3.254974 -1.3270354 0.567735 -1.392845 2.901424 -1.1127386 -2.9893544 -0.93377876 1.2047383 1.2188083 3.8845098 1.4140399 2.0246725 -0.5297141 0.56748754 0.74663126 -0.5683797 -0.13487078 1.3755958 1.3770689 1.0933259 -1.7038299 -0.40336257 5.632701 -3.405116 -0.25347638 -0.35278815 2.8806212 -0.49435145 1.7794566 2.0113971 -1.1601926 -0.22595581 -0.44147068 -2.3835466 -3.0555832 -0.62337744 -0.7837177 -1.2501093 0.5004944 3.331181 -2.0850267 0.1504521 -2.373232 0.93815255 -2.7778482 0.7687873 0.060809717 1.4792414 -2.5353065 -1.0667621 -1.5386947 -0.3473827 -3.4117804 2.104483 3.0600202 2.5052402 0.7645266 -1.4231377 1.3931539 1.271488 -2.0987935 0.99326485 0.047118366 -0.50285196 3.2579362 -1.4022021 -3.1854513 -3.461966 -0.2976418 1.4656564 0.29249123 1.0495209 -0.43971124 -0.91120934 -1.6598079 1.0436679 -1.1907163 -3.293911 -1.4104974 -0.6253056 1.545554 0.411999 0.42303085 -1.4735484 0.290658 2.137869 -1.7039213 -1.9206415 -4.645769 -2.898134 2.2318046 -2.7081099 2.3559155 1.3175088 0.48366705 3.346593 1.6752268 -1.292051 -2.5325186 -0.76159203 5.073659 -3.2975535 5.052022 1.6375194 -0.17668128 1.1376672 2.0472634 -0.084998384 -4.672956 1.7438176 3.251017 0.786294 -1.1645818 -2.8826668 -0.3747834 2.842538 -1.6870754 0.06826206 -0.14178881 3.0027072 5.175533 -1.171545 -1.1552085 2.220559 -4.287215 1.2038716 3.9196718 -2.0006847 -5.2341585 1.2337177 -1.8047863 -2.2297018 -0.39330405 0.4424729 0.55679584 -6.096939 -0.021609068 -0.074971415 -4.2505646 -1.0746148 2.2799485 -1.9589114 5.0180864 3.4359396 0.46721703 -1.2148665 -0.62777555 -1.5824214 3.675015 0.2989804 2.5850136 -1.7535703 2.9317923 -0.3211745 -2.5274901 0.49884018 3.9703896 -0.5362274 -1.1969059 -1.8008528 2.790325 -0.011386368 -3.9611466 1.2620382 -1.3950354 -1.0623196 6.481229 -1.5187464 -0.6543946 -2.638859 -2.3998454 -1.8878056 -0.6694232 -1.3315241 -0.123392045 -1.6190584 2.2730546 -5.0953364 0.6523457 1.1854546 -0.50219715 0.95126784 -0.18524301 -1.6641918 4.485187 0.652496 -1.1376452 4.846351 2.7683592 4.290272 3.7162318 3.604568 -1.1480193 2.6049116 -2.12402 -1.645196 1.7427646 -6.0720854 -2.4653437 -2.9541767 -5.2008996 0.24288467 5.09788 -3.7753344 1.240562 -2.252201 1.521715 4.7289085 1.1024615 -2.5209565 -0.90140796 1.0788928 -2.1361408 0.37024775 2.3659198 0.059464037 1.5845978 -4.220314 -0.8070444 -0.5887668 -1.179586 -0.28221768 3.5534272 0.14442815 -1.5606716 2.236466 0.38064444 3.0817783 2.8769774 -0.9921455 -2.3088956 0.26433358 2.9690807 -2.1370473 0.37899286 -5.2150354 -0.16897267 -1.1941594 -5.980177 2.100947 -2.6248453 0.39809793 -0.8066511 1.1796101 1.8737078 4.4747615 1.0923142 -0.32811242 2.756732 4.993257 5.2731237 -3.8183398 3.387809 2.481975 -0.4337752 -1.979842 -2.2997596 -4.1636753 -2.3335063 4.4358616 0.742729 0.23239926 3.7312856 -0.16690685 0.91475266 -1.2200226 2.053785 1.0926152 2.0034578 -1.3219447 1.0243119 -2.2491636 -0.02300208 2.9299066 -0.1027147 -0.39005566	2-methylthio-1,3-benzothiazole is an organic sulfide that is the methyl thioether of 1,3-benzothiazole-2-thiol. It has a role as an aryl hydrocarbon receptor agonist and a xenobiotic metabolite. It is a member of benzothiazoles and a methyl sulfide. It derives from a hydride of a benzothiazole.
5473758	7.5401173 11.653259 -2.9644272 -4.3238974 2.6220758 -5.9723334 -13.148074 3.1689403 -12.3139105 6.919357 12.482689 -7.9074264 4.751291 13.309619 6.3338084 -6.842778 5.9121594 5.1230516 -10.862061 5.450985 -3.151559 -1.6059783 -0.7424824 -6.603805 -2.3776817 -0.030587496 0.7695316 9.202371 -3.3068004 -9.711901 -2.3303454 -1.0485431 -0.11292794 3.865561 6.002768 5.3248253 3.8076935 1.5097407 -0.6093626 -0.6691515 -1.7231654 -0.95195955 6.1737924 -1.6451387 -2.932946 4.0364366 8.236872 -6.0673475 -0.79710895 -6.5841613 7.4384656 2.0000532 3.9716697 2.7688878 -7.7174373 -1.615754 -5.3806095 -5.666766 -3.0927517 -3.3855405 1.875189 -1.416953 -2.6015205 5.0913076 0.15193422 3.522478 -2.8754194 -1.2620993 -2.4852328 -3.098053 4.0552244 -1.1621448 -3.731831 -2.7002716 -2.412318 -2.6860433 -6.518831 9.977139 8.738428 9.046091 5.6405406 -1.6324115 1.7822204 7.6196957 -3.7885745 1.1544771 -1.6534134 -3.7271297 12.043711 -3.942117 -0.35462925 -5.5796466 2.271996 -0.3459474 -1.4202111 4.9452915 -2.0894125 0.010933995 -6.953433 3.474515 -1.0930028 -7.397852 -5.1326947 0.6475956 -0.9811546 5.558672 1.397058 -3.3975565 2.8057463 4.337741 -3.6539636 -2.3985667 -11.040078 -9.538749 4.228757 -1.4968243 -0.29369372 5.2885737 0.18601212 11.602248 8.173294 -5.9935184 -0.1383718 2.7106109 11.503649 -14.949336 9.680253 6.892491 2.508056 6.2887135 6.587848 -4.0366693 -9.772341 3.3956728 9.144048 0.76794803 -0.7069374 -6.432523 1.5176384 6.8514433 -3.3922532 4.5251317 5.212597 2.4702625 12.783363 -7.605259 -5.342945 6.3766317 -5.7196693 -0.8005158 7.437561 -8.179723 -10.988444 2.7423203 -1.8507369 -5.8299613 -2.5589855 2.394607 5.9105453 -8.391446 -0.31301445 3.340765 -7.170032 -3.222603 7.639984 -0.8665106 10.751805 8.976318 -0.58230644 -1.2079331 0.09162825 4.3960457 5.905279 3.2260022 3.0191517 0.1559548 8.020334 -0.5454275 -7.874468 1.8423412 9.416824 1.3616898 -8.365513 -7.734214 3.8881416 0.6073936 -11.139956 4.362321 -5.158004 -1.4015512 12.706921 2.2293622 1.0625066 -3.0981843 -0.57294476 -1.423324 4.9121313 -1.7525011 1.2275189 1.7742236 8.29001 -9.328427 -0.102505006 -1.0046844 2.1151233 0.93592227 1.58352 -9.485684 8.230436 -1.1298897 -1.5484904 9.714271 8.035022 3.132642 7.798675 0.029546663 0.6294053 -0.8368639 -2.9666617 -4.1348867 4.6964154 -5.517086 -7.6364894 -7.0622835 -9.493238 1.1107413 3.6096156 -6.5652413 4.5228667 -2.508912 6.938697 9.730496 6.823455 -2.7054234 -1.2030274 -3.0393271 -5.548597 -1.2773054 -1.5635022 -6.112051 -1.2924207 -10.755958 -5.000563 -0.37632066 -3.297355 4.476043 5.2399993 1.8271976 -5.680205 6.9734817 3.3263512 11.289544 7.020972 -3.1544816 -3.146494 -3.688862 6.761001 0.8590108 -4.7960873 -14.364281 3.0122902 -5.0066395 -9.886104 1.9924331 -5.103496 0.6238067 1.8689768 2.1130795 3.9962018 6.785286 0.8013176 -4.406613 2.9518874 10.586239 5.74681 -0.9212644 3.1248133 10.436883 0.5575813 -4.1204844 -9.144115 -1.7055491 -6.5952215 8.638866 4.0081353 2.329075 6.772529 -1.0181462 3.9524713 3.9134116 3.5341907 5.256536 4.9941993 -2.0101216 5.5240116 -3.1466808 0.02515532 6.45422 2.9586506 1.5614722	Dithiazanine is a cationic C3-cyanine dye with 3-ethylbenzothiazol-2-yl groups at both ends. It has a role as a fluorochrome and an anthelminthic drug. It is a member of benzothiazoles and a benzothiazolium ion.
71627231	8.381023 24.69886 5.7708817 -10.643618 6.5298758 -28.001093 -6.250221 17.228806 -1.0307634 18.19737 22.98161 -18.782804 2.6136067 8.055664 6.4040756 -10.595954 10.901493 4.7048264 -40.85447 15.089953 -19.871637 -19.58341 -18.128307 -24.622017 -19.072098 12.091106 5.773361 26.42607 -11.216452 -18.554903 -0.1962567 -4.6928916 1.5102053 18.990562 27.831442 13.6979265 2.7779582 27.87079 -0.2258766 8.602132 -11.277193 -6.8789167 -6.292061 -9.180806 -26.272198 2.2438405 6.5897603 1.8090327 -4.457613 13.768693 26.306192 4.0530734 17.86538 16.035566 20.455036 -10.361474 1.6702995 -0.6755325 -6.960177 -16.143206 4.203538 -20.082325 10.523839 26.42852 -2.0685055 -0.076732986 6.345563 1.4611628 9.563869 -2.445002 3.6910138 5.88086 -24.269196 11.779375 -1.4724154 5.2437367 -20.425869 15.687901 9.009092 8.198688 -12.240024 -9.56514 1.0487862 17.563643 3.9174168 -3.2498317 11.452659 6.7985687 24.815006 -17.359917 -2.5286732 2.0909605 14.675985 2.2175326 -7.5469484 -1.9746972 14.571539 -2.7716744 8.392749 7.1253905 13.6615305 10.667267 -16.423893 -3.0355873 -8.15713 2.251059 1.4617981 0.19780473 11.711205 28.442934 -21.335598 -1.7608231 -21.306797 -5.8053436 12.901804 -1.3319482 -7.8284287 7.9711175 17.950314 21.436264 28.358103 -0.23964429 -23.54806 -0.6154521 17.691025 -36.502182 35.50118 25.350075 -7.149433 28.965284 21.789192 -5.984296 -21.453594 22.314732 33.596573 -3.1028888 10.783976 0.97780216 36.977695 19.651203 -4.643468 -4.769492 6.2961435 20.509523 34.325794 -35.49422 -10.6121645 34.156937 -30.482445 3.771353 16.131004 -0.7653228 -30.77977 5.99733 -10.7594385 8.215098 21.03002 27.69171 36.15112 -14.770538 -23.51838 5.460526 -24.089836 -14.486774 16.083931 -10.086339 32.023148 20.49332 -19.027662 3.1741972 7.881863 17.821533 12.309077 -3.6621268 0.8654306 -4.5733266 34.776585 12.022688 -9.660542 -9.994813 2.6178105 -0.81807315 -10.705367 -1.6407875 22.197384 4.743798 -5.3727903 -5.4997916 6.197315 4.5336976 17.161 20.976267 3.739023 -6.428026 -3.5491743 11.57014 7.234947 1.1382209 2.3306901 -0.12608787 -10.723554 -9.579226 14.719983 15.86114 5.485079 -2.2278519 2.987825 -6.314969 13.306476 11.708726 0.7097684 6.1261754 6.672358 -5.2779217 4.2272468 9.242458 -6.8910213 2.6872957 18.418465 -5.147734 -7.008477 0.6564115 -13.570128 11.930808 -30.60537 -5.403043 -12.238448 1.0105529 -3.0606008 2.7559323 3.4533432 13.658237 -9.4399605 -9.880827 0.77694714 2.3540254 26.597824 -5.861606 -10.183271 -8.8408375 4.187097 -1.1183801 -0.051522106 -6.676112 12.071136 1.3653351 0.5877121 -9.18863 -7.491718 8.734704 21.495636 8.680675 3.7698753 2.1789985 0.3095213 3.8301787 12.286828 -23.829573 -12.431734 -7.947172 -0.009188846 -14.587865 -7.206698 -6.061493 9.287715 -2.484614 13.031657 -1.6170877 15.544001 -9.276357 -4.9404364 3.7337203 13.4594 0.35191396 19.872597 16.67469 -5.7525773 -13.045103 6.2426662 -1.9966878 -4.4744797 -1.8416378 -10.6700115 0.8298291 18.098791 -3.6436436 2.0477483 -10.345395 14.954985 0.55342275 19.024984 -2.9245634 18.69619 -6.2588344 6.5285482 -19.328075 1.9773787 8.935785 7.909804 9.96577	(10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z)-3-oxodocosatrienoic acid. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA(4-).
454	0.6902756 1.6169422 0.22880489 -1.5841334 0.29842824 -1.1702476 -1.2207831 2.2831001 -3.0784676 2.521407 3.074285 -3.0344117 1.1714268 -0.068085164 -0.48329774 -1.7877043 0.71988297 2.0752969 -4.001567 -0.46744806 -1.6990266 -1.3192756 0.1334048 -3.9645865 -1.2003992 2.132306 0.21433744 3.774948 -1.9420152 -2.4577758 0.09578574 -1.9624429 -0.5699748 2.497509 3.5343618 3.0304394 -1.1628906 4.515287 -0.64555365 2.5291896 -0.30577964 -3.7833562 -0.065120146 -0.8836718 -3.4340374 1.1496642 0.088384256 0.51394534 -0.16209903 2.0523295 2.4932094 1.1211843 2.6241999 1.6668166 0.9658918 -2.2122624 -0.14980038 -1.1696459 -0.06055227 -1.0994222 -0.63488615 -3.391296 0.44766086 4.7606063 1.7979974 0.8233308 -0.1849657 -0.44841796 1.9058194 -1.8457872 0.30058008 -0.73307014 -1.8340201 1.8864448 -0.54041266 0.52932274 -0.27937326 2.2121124 0.7317399 0.6190087 -2.4736302 -0.6151802 0.6634972 2.9211395 0.19581157 -0.24650554 0.9246932 0.16692457 3.6665523 -2.2973616 0.98865336 3.0933797 2.3547432 -0.5874139 -0.0484588 -0.4597052 0.44813037 -0.21102022 2.4727898 1.5933 1.661044 1.5291873 -1.8320862 -0.14918286 -3.0940197 2.1090803 0.7032042 0.4637967 1.4242305 2.687685 -2.4313276 1.1869924 -3.742503 -1.1358427 -0.23969072 -0.045165047 -0.42021972 2.007468 2.1455176 3.4848778 4.1574492 1.5767635 -1.1567359 -0.59607255 1.3346326 -5.687381 2.8313498 3.4818327 0.04660362 2.1758344 4.3452554 -2.3082907 -1.9905442 1.5729403 2.029328 -1.0043277 1.9288895 0.76282537 4.834557 0.9494196 -2.1940508 0.4648653 -0.110398486 1.995215 3.2399812 -4.734573 -1.711422 3.6624534 -3.2454934 0.23867369 0.6463176 -0.20592828 -3.4205604 0.8277569 -1.276584 0.72698337 1.8885353 2.7926006 5.2421026 -0.6878133 -3.9350219 1.9992685 -1.7540399 -2.594494 3.0290513 0.22954614 1.2327238 3.6367328 -2.0977829 2.0267138 1.5982534 3.9003816 -0.69986475 0.63176227 -1.164788 -0.16956463 4.5251303 1.4644673 -3.8362608 -4.4608665 0.4382491 0.5394159 -1.5925225 0.51364505 2.7351484 1.064875 -1.0807171 0.036459424 1.6765842 2.247031 0.52981967 4.763909 -0.48203692 -0.11252539 -3.193319e-05 0.954977 0.9177142 2.2298021 1.9663445 1.0413337 -2.3194113 -0.5970501 1.3439065 1.078604 0.4398385 -1.5947838 0.22971086 0.3708545 0.4335992 0.3400736 -1.9242887 0.37422758 2.5219746 -3.8818269 0.3897437 -1.5790831 -1.3788176 -1.1219374 2.5611382 -1.7627199 -1.7677525 2.8223708 -2.0636597 2.0503378 -5.6783442 1.4499987 -1.9898692 -0.4505523 -2.5345235 1.9588538 -0.12059112 0.19287588 -1.3612062 -1.4320232 0.527726 0.22519475 3.5074308 -1.0788299 -1.5529174 -0.37113294 -1.2305303 -0.7273344 1.664018 -0.75573766 0.6760149 1.4235774 0.61349076 -0.21017858 -1.7958409 3.300261 2.1530466 -0.44451138 -0.07437713 1.3470142 1.0275857 -1.7808119 2.5861893 -2.4020846 -2.1676378 -1.2229133 0.79432696 -1.886623 -1.3323163 -2.334769 1.4249381 0.6257646 1.1782975 -2.2751546 3.291601 -0.22944489 -1.7995162 -2.1290605 0.056314796 0.6860251 -0.29744494 3.3582168 -0.71260655 -0.6342242 3.1219394 -1.7208896 -2.9811573 -0.09622587 -1.7162093 -0.35502842 3.3927343 1.4080887 0.743637 -0.95778984 2.7086267 3.0427344 2.4717271 0.8281455 2.1507976 -0.30573156 0.8168974 -1.7291896 1.4671537 0.15766537 1.0853913 1.4899629	Octanal is a saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). It has a role as a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde.
25201427	8.239538 35.78722 10.522424 -25.895891 2.9520864 -51.67376 -3.6912274 22.494997 -0.2767271 18.183208 20.476482 -36.129837 -10.640701 -3.6465664 -1.8553846 -12.858339 7.505551 6.8070974 -68.47972 25.521442 -33.167576 -46.252968 -20.240503 -48.896534 -22.81626 25.801731 10.837523 40.29317 -18.504198 -29.350988 8.96544 -24.393154 -4.5586343 35.88699 47.733208 20.87016 -20.884106 63.51305 -8.853492 22.984013 -30.722137 -10.309724 0.184344 -9.995532 -43.60154 -4.183658 -9.18192 20.65889 -9.815391 51.52358 39.890163 8.03709 31.393225 21.859373 36.123222 -18.145996 4.5632534 16.21084 -7.9370995 -16.715422 7.597124 -50.391476 14.155225 62.136696 6.6272635 2.2357411 11.795193 -0.94358027 15.936116 -12.084192 -2.2506924 4.620262 -40.81494 28.149878 -5.8076944 -2.4844868 -30.4666 39.068718 5.1902823 16.604681 -42.039074 -20.705603 -5.366365 26.712345 17.458447 -14.798472 28.297443 17.204256 57.723625 -20.612001 6.522631 17.556484 13.790349 5.8929615 -3.0428135 0.8643856 23.63168 -4.227626 13.956215 12.634874 36.709156 13.880136 -41.49423 -11.4580765 -14.94303 18.132524 -2.4816957 5.403231 9.641821 45.1711 -31.11992 18.407396 -22.745342 -3.7240958 31.133049 -15.550718 -13.200374 22.659637 37.50936 37.442665 45.331173 17.915152 -49.453346 -10.185288 24.503975 -69.36794 50.555805 54.72736 -16.043667 33.83568 39.723007 -7.6932216 -43.208847 44.21514 61.888622 -7.699044 20.584293 6.2172184 75.192024 19.611906 -30.650673 0.33956605 0.5730672 26.513937 70.883385 -67.72839 -24.134357 61.275314 -40.639248 10.721176 21.174849 10.230436 -44.35537 13.591079 -12.507055 24.61288 56.089455 55.744556 76.26993 -11.75891 -60.281956 4.0314145 -38.398373 -24.47088 26.805582 -7.6157336 70.71055 36.33831 -38.8764 21.60635 26.18033 48.055885 13.895943 -1.8391569 -15.959226 0.4500435 74.62298 43.09925 -43.013702 -45.40076 -8.849769 2.0070198 -36.3297 10.319318 30.974016 14.287403 -6.0452833 -5.2807136 28.620667 27.740232 24.933748 54.731102 -0.103297174 4.533548 0.4228425 16.571165 17.313187 22.9121 16.286222 5.970005 -26.849476 -6.0457253 25.275335 35.13275 19.55045 -22.203793 6.156127 -0.5071783 6.647238 24.281816 -1.5035051 -7.5632434 3.1098583 -29.7268 -4.6388497 9.623726 -30.39178 -7.796955 41.08116 -17.145927 -15.047644 19.89708 -19.606054 36.755333 -71.222244 -9.395936 -32.92824 16.559378 -19.01657 32.35838 5.147227 15.993375 -15.81327 -17.983982 5.9535747 1.7969877 54.28686 0.90755737 -39.826626 -14.274923 -2.9463313 -7.823905 9.374291 -11.968564 32.249184 5.999746 2.9065783 -19.68353 -20.024834 15.660128 31.103422 5.2926164 -13.830607 15.3746605 9.344474 4.7549367 22.375566 -46.43199 -26.092268 -3.2182682 -6.5585594 -29.929918 4.869949 -16.64498 26.923244 -7.124617 14.240965 -14.4226 40.398228 -19.689814 -9.936049 -6.8152165 4.3117332 4.894528 34.276054 53.587822 -20.613684 -31.385508 28.816118 -4.2952533 -16.253809 -7.3179965 -7.420505 -2.124701 40.756443 -4.2068944 -2.3474288 -10.541606 33.98624 11.284759 38.63087 -12.861484 53.215508 -10.416681 11.542395 -59.52855 7.693899 -8.217772 29.122656 30.95025	(KDO)2-(lauroyl)-lipid IVA is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional dodecanoyl group. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)2-(lauroyl)-lipid IVA(6-).
53355343	-5.333686 2.931247 -2.4346023 -1.2201744 -3.9948409 -10.572586 -7.6203136 -4.276396 3.5139213 2.3687813 12.323792 -10.499348 -2.24193 19.425705 9.087516 2.7899754 9.091923 -0.61882365 -19.850693 10.714316 -0.1176182 -11.242859 -1.7247831 -4.7882953 -5.568885 -1.5732667 -3.5455718 17.437557 0.64234924 -4.386715 7.811236 -5.7722726 3.557127 8.63292 8.063504 3.3008676 -2.3766584 7.5627704 1.1543952 -5.3494415 -2.722656 9.765404 -2.243216 -10.908364 6.75545 -13.7421465 7.1685834 -8.076775 5.8127756 10.908655 9.600238 -8.031509 8.779013 5.161882 6.097458 4.3455534 -8.350949 0.060927212 -7.4280896 -3.4369369 -2.7125297 -4.7826095 -6.388631 13.684013 -1.6568499 -4.855633 6.0756965 2.7325077 3.863611 3.0625994 0.3826292 -0.7378888 -6.353444 2.3907373 -1.0932274 -4.2179985 -17.599714 18.86534 10.308355 11.128703 -6.85559 -3.9572833 -0.56178135 3.4367847 4.2191634 -4.7532134 -2.1730585 -9.355893 19.561438 -4.456856 -6.087768 -1.7246386 1.2986114 1.3265411 -0.68598694 4.1928105 6.429421 3.4871902 3.085665 -4.7771 5.6235437 -14.554832 -11.073347 -4.474712 2.9739912 6.765284 -1.0366186 -14.303945 2.5305555 6.631869 -5.09609 -1.5011533 -7.5833383 -1.7988824 11.624561 -5.335747 0.28633767 3.256578 6.457774 5.1571617 7.1588693 2.3244987 -0.705126 -0.119705975 11.722032 -18.594683 15.435428 7.6057763 -9.94833 8.269339 4.497537 3.0626352 -16.52318 9.152124 17.622034 9.051636 1.3229011 0.36751503 9.743319 13.834788 -6.7557616 -1.658441 -8.173363 2.6818647 11.151285 -13.517582 -2.782132 2.4645863 -11.081276 2.1855457 4.179126 -0.2459652 -19.634867 5.8880177 -1.5014981 4.2891293 11.98028 1.7863058 8.808001 -11.3783655 -15.341943 2.4391491 -2.6454737 -4.674164 9.670174 -4.3350024 16.109673 14.737315 -11.626092 -2.9780943 7.128502 10.247617 5.2776647 2.8746817 -1.8604294 -3.8709311 6.3775826 11.338784 -5.4622273 0.1316746 0.9406304 1.4498178 -11.594555 -5.1482434 4.246162 -6.2925134 -9.97271 5.467066 2.7924438 3.4565055 2.5553088 0.7265719 3.7596998 1.5470186 -0.5742198 -3.1340384 6.745509 -4.722272 1.457764 2.862772 3.0986097 -4.1239357 4.304159 8.87891 1.8099606 -0.34457716 -1.7968199 0.7901095 3.8015203 5.72883 -2.8416986 1.5179468 0.2677952 -7.5702057 3.0981846 6.192876 0.4499998 3.9104257 -0.015025854 -0.17176881 6.0668783 -7.3792806 -7.785896 1.7541747 -9.064293 -5.1865396 4.0987864 0.1942989 3.1133447 -2.4592938 9.413575 11.512314 1.870127 -5.785693 0.10498292 4.2223988 -0.546941 0.12969238 -7.2222843 -5.1379776 -1.5832647 -4.236025 -5.3910546 -0.8884784 2.6950555 -2.7883658 6.149436 -0.06707156 -4.486104 -4.70889 0.7333397 7.0166736 5.432286 1.8765886 -2.428549 -0.2283847 2.496967 -8.612783 0.850317 -4.0295854 -4.4269395 -7.6986904 -5.914551 1.1004028 -7.172856 1.5628766 -4.3720794 1.8970149 3.25155 4.386413 2.7930932 -9.931357 3.7493958 11.687438 12.70009 -4.2079782 3.4765792 3.2045672 4.1082597 -1.5918123 -19.355225 -5.8138995 -11.178843 12.562006 8.932471 -7.8744173 5.513728 -3.6776257 9.240122 0.5692622 3.6623933 -1.0143223 14.783103 -4.8759327 2.6800709 -11.892486 -2.0554285 -4.669263 2.0907917 12.04209	Ananolignan G is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a propanoate ester.
51042406	2.7436705 3.0006657 -0.5923518 -5.762379 0.49571577 -5.327951 -4.589981 5.4025173 -2.4365492 4.531517 6.227185 -7.3285522 0.36976653 5.5927644 2.0193467 -5.0768104 5.8401875 4.762298 -11.227236 0.36674964 -4.0018816 -9.257438 -4.1131654 -7.5887856 -2.6049995 4.8494 -0.75019044 12.024059 -4.1968355 -5.8068767 1.0983751 -3.4892817 1.1918447 5.6333213 6.4717035 3.2295597 -1.2528857 9.154549 -3.4220314 -0.26146182 -2.581464 -2.5604887 7.2331553 -5.519323 -6.575416 -4.15311 1.6512405 0.13327293 -0.39356673 6.0441537 6.7954707 0.29940626 6.451297 4.847774 0.106545985 1.4538893 -3.2413397 -0.9834641 -0.60329854 -0.927992 2.051281 -7.7091827 -2.5576367 11.495034 2.2593136 -2.2227888 1.6640459 2.116929 2.1910167 -1.2800503 -2.913914 -2.2561607 -3.9207373 3.6887949 1.5889648 -1.4710497 -2.3127942 10.911785 4.5405507 5.1344767 -3.1769927 -2.7246478 2.3873224 6.1775656 0.7259805 -2.45203 3.517989 -2.6188955 12.059907 -6.4347177 3.6424081 0.4334835 1.097954 -2.5124176 -0.73049504 1.6661061 0.57567436 2.195272 -1.9737413 2.3654265 1.2229788 -4.2599316 -7.4542665 -2.0385587 2.4133902 7.7065635 0.48245877 -5.201341 2.5570724 6.8930187 -6.7844877 3.4648988 -4.551359 -2.5948856 7.8174963 -3.9981701 0.72550154 -1.4848566 6.3754807 11.657965 6.942672 3.4118965 -7.0708714 -1.2707113 9.659289 -15.803661 7.7522516 8.221345 -0.43760914 7.521387 6.512043 -3.0490417 -6.2127857 3.3118136 11.727924 1.7833985 3.2157052 2.5311446 9.480281 5.1288023 -4.164499 -0.074794084 0.70254743 5.5488005 9.175851 -11.372551 -6.130331 7.6494794 -9.730581 -1.068262 4.2679996 -3.24259 -10.51919 2.4988363 -3.596383 1.2840117 5.166417 7.193246 8.737531 -5.8784614 -6.4650187 1.9914546 -4.433708 -7.6505666 2.697897 1.9535513 11.873507 8.552935 -6.2421966 -0.8324674 2.5151064 7.871428 1.4710789 -0.52700776 -2.7260041 -3.4695318 7.6931643 3.5472796 -9.5346775 -2.8956773 1.8922064 1.0219055 -9.856579 -1.1926687 6.5491643 4.19675 -6.5999465 2.901008 3.9032438 6.082922 6.742813 6.2021155 -2.8332255 -2.4940197 -0.3122326 0.08122283 5.221865 3.6436827 3.9158885 1.6057885 -3.4420354 -4.6687064 2.912548 7.051824 1.7594057 -3.6926665 2.9970243 -2.4871032 3.324186 1.428201 -2.0120723 2.0600984 2.3528473 -9.764472 2.4143498 0.29906368 -3.693371 -0.6836681 2.8102498 -1.890334 1.974697 -5.33808 -6.726719 0.9434627 -11.773245 -1.710165 -0.25412726 -0.7735297 -2.109405 4.1842284 2.3205178 4.6986723 1.0664128 -3.232193 -0.7883517 0.53400016 6.6873674 2.1996648 -3.6560535 -4.927442 -0.12963903 -4.5056124 -5.2248564 -0.20093817 0.38499963 -1.128893 2.3191943 -0.7318177 -5.983045 0.7937046 5.5449085 3.598561 -0.84710205 1.5434927 -0.9407078 1.3192359 6.945266 -6.9518127 -4.740514 -6.6904254 -2.1857488 -4.227129 -3.4610798 1.4920429 -2.0967793 -3.1738591 -0.3265587 -3.9730368 5.9918036 0.4946112 -1.8383265 -3.990112 -0.27998435 8.257199 7.4461446 3.6661265 -0.9170305 3.1626098 1.0365278 -3.8395429 -10.967385 -5.653177 -4.2938266 4.334004 6.4955654 -1.6371757 -3.1794178 -0.4298835 11.923024 5.173551 6.688552 0.80718696 12.408346 1.0990814 0.038072977 -10.616625 6.64116 -3.570795 3.997642 7.1555085	Plakortolide S is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.
25245208	1.2668045 4.6814713 2.0913277 -6.840131 -3.5402324 -12.815882 -3.7551699 3.2311635 -3.5137928 3.3747497 10.22101 -7.8247595 3.3280153 1.6392838 1.3487748 -2.8614125 0.53124 0.53968924 -9.748943 5.0565023 -7.8266478 -8.121671 -1.1713767 -9.431259 -1.8577986 1.0121838 4.6486177 9.118921 -3.2786644 -6.571142 -3.0341055 -7.156901 0.5580269 4.4982424 4.6096106 3.6636786 1.2896553 5.313417 1.219101 7.6737714 -4.6445327 -0.60739845 0.6341804 -3.5811527 -2.5761788 0.9138612 3.728347 -1.7050929 -2.7255335 4.677582 10.29349 2.2657745 1.4450642 4.4238195 2.37152 0.5859379 -1.310932 -1.2023225 -1.7441466 -0.5828663 -1.5092901 -2.005649 -0.58668816 2.452901 -2.4097722 2.6114373 4.1805143 0.43758273 2.971556 -1.199214 5.3829474 3.6480563 -5.841251 -0.7753968 -6.72602 -4.410294 -8.261106 4.2058697 3.4426773 7.4766936 -2.619904 -6.839097 -2.7429864 1.1158699 2.449927 -4.1107073 -4.076912 3.3263533 4.8628426 -0.23642923 -1.1885864 -2.6422648 -0.699892 3.1210797 -2.6737876 1.9784513 2.8738434 -2.1985517 -7.2174363 -0.373858 4.534483 -3.6664762 -6.373614 -4.319525 -1.9725943 -0.5174151 -2.235982 -4.9057 1.0511842 1.1372478 -3.016802 -4.249277 -5.8273163 -0.46575642 7.119412 -1.5653449 2.329558 1.4290107 3.4789448 5.005271 6.4358196 -3.0953622 -3.9569824 -4.2050166 4.253682 -7.2464685 7.5283785 10.01812 -2.298692 0.69857675 4.7216654 -0.8687396 -8.907764 1.2465907 7.2244835 4.172794 -0.4122219 -4.5738554 9.973251 2.8561618 -1.2875834 -0.4846852 -0.64501137 5.833563 10.930096 -10.340473 -0.5891813 3.489944 -0.75854003 0.62864965 3.1918936 -1.153974 -10.717115 -0.065533966 0.66870666 2.0656302 6.420583 2.0695698 3.471092 -3.9872363 -7.6754227 3.0082884 1.0039549 -6.549968 4.9814076 -7.231156 9.94304 5.820725 -5.311434 -0.065662436 -1.0163352 5.8815613 3.7256448 1.8693271 0.9862164 -1.4634888 7.2895637 3.606895 -3.5862935 -4.846832 7.5434217 -2.5845337 -9.812937 -0.22847122 2.1864376 -2.131952 -7.6952977 2.73768 0.8097502 4.234423 8.619937 6.932601 3.1828816 -0.38285354 -6.31345 1.8062747 7.741177 0.6862955 -0.02092684 -2.6459112 -4.615606 -3.8252635 3.4743185 5.612882 -1.0835526 -2.6397965 3.27561 -0.87921435 6.802042 3.0046751 -1.7174767 1.2369803 1.3875316 -0.97823304 5.027155 -0.27570724 -5.5255933 -2.3508344 2.3631353 -0.5928526 1.5981854 0.40154627 -7.8287644 2.4266498 -9.550726 -0.03736718 1.7447509 1.60377 -3.657353 -0.11030299 3.9062328 8.943228 -2.3754382 -3.1088438 0.39589107 -1.4609135 2.4919791 -2.3730798 -2.8312843 -1.7160923 2.8255026 -1.3585684 -2.6503353 -2.0216606 3.9228647 -2.7459397 -1.1355594 2.1926296 -4.286769 1.5211942 5.824102 6.411609 -1.3915861 3.1158698 -3.605823 -0.3896432 5.3130865 -5.5937324 1.2436941 -3.5455842 2.9260464 -6.727852 -1.5332763 -0.845392 -4.1311903 3.3698375 1.9770656 1.0076234 4.5975547 -1.1235367 4.2691827e-05 -1.1553667 4.290374 10.694571 6.5310917 0.034169048 4.1429906 1.1528625 -1.6354522 -1.9273 -7.553662 -2.0857813 -4.490596 2.1241274 6.0818477 -1.5687082 4.0169277 -1.9261256 3.7207575 0.91518223 8.360913 1.81683 5.02062 -4.3811674 -0.18370156 -6.891118 -0.07319179 -1.6242507 6.8840675 3.6141615	2-caffeoylisocitrate(3-) is tricarboxylate anion of 2-caffeoylisocitric acid; major species at pH 7.3. It is a conjugate base of a 2-caffeoylisocitric acid.
70680312	-15.523787 41.068905 24.203133 -3.7820454 4.710185 -113.55847 13.369465 -1.657023 69.03643 25.159548 -1.9661441 -28.227041 -54.82782 36.06328 30.552883 -18.796913 30.113558 -50.26503 -135.71123 65.70883 -32.952114 -84.17138 -64.893936 -29.127846 -51.76702 12.367219 15.573961 35.588078 8.451609 -33.778687 13.868122 -11.15421 17.316996 50.219032 96.78349 -0.5057821 -29.7785 59.81222 14.238412 0.15934268 -62.852577 23.668812 -11.773841 6.6503553 -17.222301 0.35677993 -6.137266 42.009872 -6.393457 120.70896 41.604523 -18.609402 58.141834 10.353118 88.21996 -0.009797946 -22.363184 55.871822 -22.752281 -13.740113 24.93472 -42.07081 5.088572 31.727259 -35.3738 -0.8313365 25.74131 22.211018 -3.5445573 -43.10961 3.64943 26.770193 -58.351322 25.831121 -0.27376544 -38.094242 -98.71866 64.89293 -5.651969 13.944902 -53.761288 -41.123234 -31.26369 16.472307 32.932076 -12.986322 52.164856 16.837845 46.509533 -20.027634 -6.7705727 -0.72615767 -2.4308794 20.312466 -10.9564705 -30.527851 49.404366 16.6737 0.37466103 -20.839035 56.088566 -3.9190118 -79.300934 -3.2674475 50.548607 24.364841 -6.7963414 6.7752204 10.384195 29.820171 -41.689995 36.840847 22.507788 -11.528261 84.204384 -54.32565 -26.076994 29.87621 59.348293 47.052006 54.659466 20.631182 -66.80548 -20.431671 39.356297 -113.7504 93.60563 45.91884 -70.10317 46.383503 0.2570964 23.757277 -71.16347 96.65777 121.466805 26.908981 29.691637 -20.095512 89.06263 78.641685 -49.029205 -1.1890447 21.801981 26.284369 128.01344 -45.57946 -43.87283 94.51656 -72.84241 13.490727 50.905506 25.03709 -54.49551 22.526627 0.05136065 34.431934 105.52813 59.860317 114.49052 -23.667704 -106.674034 4.3502336 -51.50967 -2.8667188 35.211018 -15.508956 160.95859 44.008495 -63.860676 -0.038315676 45.419132 63.425533 48.40594 -15.086446 -18.999916 2.5670571 76.306625 73.27468 -18.250929 -12.940422 -61.55795 14.615825 -55.638737 1.8562254 6.935219 -20.759384 17.551102 -47.25496 20.94139 -5.4632206 37.549847 30.350004 13.845071 39.61589 4.3609877 42.785313 9.8859215 5.1094756 12.348574 14.746456 4.875017 -9.663009 31.676634 78.46646 31.384695 -6.6749907 -14.133262 3.8962216 -4.0835104 47.36853 11.021552 -16.547092 -44.328228 -24.23259 -30.097477 48.690674 -13.621146 0.40488052 28.720972 -34.743477 -13.834864 -4.2087 -3.9856803 54.913696 -24.134981 -54.972073 -56.26222 19.36482 26.258097 30.308035 -0.5269139 15.023552 15.78747 7.402604 -12.6845875 9.22369 63.303963 -5.463579 -81.23888 -35.575027 -17.088688 -7.0376925 -0.6063898 -15.9972515 48.051056 14.262393 9.192892 -41.82027 -15.558262 -10.658833 19.422958 18.944283 -36.576935 31.060259 37.131886 48.040157 -0.111340076 -85.31976 -37.470104 20.922295 -40.36582 -39.13584 15.848803 -8.644376 12.841691 -25.698378 40.21914 33.847122 58.57463 -13.848484 6.540011 4.135901 8.008593 5.7204857 89.05743 80.9605 -9.707131 -39.908646 43.18173 37.939983 3.349581 -16.781397 12.742483 1.9359412 57.769226 -52.194218 -33.49087 -22.475248 70.20769 18.777008 30.144987 -33.848946 99.687645 -8.518662 27.80054 -85.62062 -15.564432 -21.63086 48.94955 22.296003	Beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)]-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is an amino oligosaccharide (tetradecasaccharide) consisting of three trisaccharide units, each consisting of two beta-D-galactose residues and one N-acetyl-beta-D-glucosamine residue all linked (1->4), two of the units of which are linked (1->2) and (1->4) to a single alpha-D-mannose residue and the other linked (1->2) to another alpha-D-mannose residue, with the two mannose residues being linked (1->3) and (1->6) to the mannose residue of an amino trisaccharide comprising beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4). It is an amino oligosaccharide and a glucosamine oligosaccharide.
70678742	-1.0301411 3.6483715 -1.4491928 -2.8880339 0.5230406 -4.3140354 -2.655301 3.5629363 -2.1406658 2.321661 2.708809 -3.4337852 0.31418237 0.79925007 0.6319925 -2.656779 2.0849898 0.34812346 -4.912147 3.195221 -3.4053555 -2.045611 -2.7238703 -5.058219 -0.28625846 0.78414655 2.1259093 3.1557183 -2.538271 -4.444072 -1.2758067 -1.9894953 1.391761 3.5513368 0.24969848 3.7103562 2.0823693 3.1819515 0.29484114 3.351871 -2.3469334 0.9183226 0.9582614 -0.57781076 -4.435326 0.031053409 2.4203765 -0.6747135 -1.2208834 1.9733751 3.7617314 0.9027096 2.0389912 3.2009103 0.56425333 -1.0258137 0.1715596 -1.5083215 -1.2612481 -1.3174624 1.0701213 -1.9256041 2.2504165 1.8603642 -1.9714855 0.8243807 0.6524549 0.17390214 0.13665828 1.341583 1.6734284 2.227316 -2.6982677 0.78305006 -1.6477259 -1.1432934 -2.339939 1.0872889 2.4717567 2.8527248 -1.5878092 -4.031777 -0.49765578 2.2442114 0.5694129 -1.7581087 -0.1257433 1.6679972 3.837938 -1.934132 -1.1142373 -0.6274236 1.1027786 2.691434 -0.3519519 0.39462274 0.13923013 -1.9099617 -2.3875084 0.5657985 -0.32281286 -0.4765104 -3.7725546 -1.7168164 0.61965877 0.014797114 -0.50367063 -0.98851067 -0.019230433 3.6605368 -1.4720321 -1.8994001 -3.0396223 -0.94918585 2.5142982 -1.9630264 1.4087741 1.9792757 0.030641764 3.8491771 1.2791101 -0.9796733 -2.7015338 -0.6264669 2.0951636 -2.679925 4.017841 3.3466566 0.27133194 2.9334402 3.5864067 0.6361321 -4.720394 2.729498 4.5829196 0.3865928 -0.4633991 -0.96347374 5.8105474 3.2782798 -0.27626085 -0.7009188 0.92936754 3.5571036 5.537395 -5.4857693 -2.1642885 3.7973187 -3.5713515 1.3143405 3.9036155 -1.9717768 -4.6327763 1.3157889 -0.9944746 -0.26819792 4.436581 2.2118819 3.8100047 -3.4276736 -4.6694026 -0.9253945 -3.95139 -2.6156015 2.4938836 -4.2633357 7.2575183 2.8126783 -3.5501652 -0.17730561 -0.351963 -0.74649644 3.7986183 0.08121676 1.3996753 -1.280299 4.3200426 2.8751705 -3.6406193 -1.6354591 4.498794 -1.8674002 -3.2566202 1.2452443 3.476082 0.9276985 -3.205908 0.96905124 -0.497219 1.2097776 5.386243 0.93794733 0.59436166 -1.0897408 -3.1590357 0.5289669 2.647082 0.84716976 0.82573634 -0.7914682 -1.643676 -3.5318794 0.867656 3.4745119 -1.3303269 0.02997291 2.8708699 -0.34441492 3.266209 2.7462132 0.6691559 2.7577772 1.5169219 -0.32907003 3.908673 0.300246 -3.409054 -0.36877012 0.97324556 -0.7319452 1.0462708 -0.82934713 -4.358775 1.2048303 -4.8411274 0.6587195 1.0146257 1.4511161 -1.277685 -0.97329926 0.071326554 2.3915796 -2.1010137 -1.1492162 -0.5327546 0.3130057 0.85502553 0.79338956 -0.53746563 -0.33866686 1.950526 -1.5234547 -3.1159298 0.10154982 0.53751886 -2.7112617 1.958267 -0.26281193 -3.4251077 1.3379635 5.7023497 2.7565048 1.3916996 0.24850346 -2.7603922 -0.2615973 3.549765 -2.8229773 -0.41804552 -3.0708275 0.41882795 -3.4396935 -2.5184505 0.40663952 -2.4920607 -0.16985223 0.78828746 0.73659825 2.2003422 -0.09717208 -0.18527257 0.27891135 3.0844452 4.3757796 4.643201 -1.2543904 -0.4513114 0.101445325 -2.3968623 -0.3424342 -4.0100365 -0.7694137 -0.8199067 1.4216274 3.1081538 -1.575378 0.8780901 -0.80691653 2.6490834 -0.4612785 4.4735622 -1.4548 4.227874 -1.7229316 0.12304142 -4.5528746 1.4201783 0.37342042 3.3025177 2.630038	Surugapyrrole B is a pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-1H-pyrrole-2-carboxylic acid with the amino group of 3-aminopropanoic acid. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a monocarboxylic acid, a N-hydroxypyrrole, a pyrrolecarboxamide and a beta-alanine derivative.
441487	-0.27772963 5.5328064 2.1144512 0.107063144 -0.085996844 -14.358145 0.4692902 -0.9467476 9.607225 3.1748807 -1.1783116 -3.8827882 -6.9403663 6.5973277 3.2052326 0.6526065 4.612206 -5.5722256 -17.897047 7.985341 -3.922181 -11.566322 -8.051088 -3.6294844 -7.872986 2.1702197 1.0320344 5.0243015 2.0856202 -3.6024046 2.3652267 -0.6651581 3.3419993 6.7885904 13.287098 -0.31944808 -3.0790436 6.42299 0.4630881 -0.36534053 -10.092512 2.571762 -0.38624677 1.7066046 -1.8380417 0.044312388 0.72450155 3.6587064 -1.8791075 15.202831 5.185043 -2.6822753 6.744048 -0.09861715 10.371774 1.4254127 -2.7485826 7.504756 -2.183928 -0.6914534 3.5737634 -6.3695235 0.18547672 5.0216737 -3.8857946 -1.578698 2.8394086 3.7586682 -1.1438243 -7.1793933 0.6443184 3.2768083 -5.769855 3.5815747 2.0475693 -4.4874144 -11.343338 9.242751 -0.29734033 1.109178 -6.084168 -6.194664 -2.9480238 1.7283089 2.5299532 -1.7559254 6.70312 0.99521583 5.6606684 -3.340742 -0.40294248 -1.8661748 -0.3009546 1.3618045 -1.717838 -2.6956508 6.3776193 1.5458078 -0.12161726 -3.3829525 6.3402634 -0.9280375 -9.831569 -0.8923136 9.110972 3.3055277 -0.54217976 1.6067778 1.3350872 2.6598642 -5.237392 3.8844626 4.103691 -1.5759213 11.896494 -7.389139 -3.5457408 3.6986403 8.534545 4.8737545 6.763159 1.5860636 -8.720618 -3.8857977 3.7914386 -14.131995 9.970977 6.3796606 -10.264318 5.6873903 -1.4686835 3.223297 -8.314759 9.155295 15.893138 3.511376 5.2674747 -2.3243194 9.70449 9.903752 -4.4773135 0.8112503 2.9670594 2.1982348 14.445051 -3.8193824 -6.219573 10.88372 -8.788941 1.4381348 6.99987 2.6222994 -6.300213 2.2291589 -0.3588918 5.020189 13.468097 6.2695813 13.056685 -4.015739 -12.836958 0.76846266 -5.356087 -0.7335717 3.05419 -1.7160989 20.317804 5.276774 -6.574411 -1.1830863 6.189109 8.1258 5.7625318 -2.1950717 -1.7987874 1.7185978 8.242125 7.6824813 -2.4269302 0.94011873 -8.139622 1.0423617 -8.642235 -0.09877078 1.4254384 -2.4520617 4.4170785 -7.239939 1.3422813 -1.7009513 5.2847314 3.8513517 2.1513646 4.3596663 0.65941846 6.347488 1.31108 1.5008366 1.5965493 0.82313526 0.7159339 -0.16594943 4.084129 8.999989 4.2555666 -0.47806966 -1.6247022 -0.18223265 -0.14584956 5.738754 2.530265 -1.6206548 -6.2602696 -2.3629649 -3.9965737 6.5074205 -0.48814785 0.01503282 2.9079866 -5.6918817 -0.7957615 -2.5981817 -0.7720875 6.945282 -2.0277843 -7.5887017 -6.7617326 1.4131861 3.7157223 0.75456715 1.6191725 1.0508078 2.6321092 2.9965622 -2.415831 0.6253684 8.08064 0.62114716 -8.763264 -4.5255785 -3.8134277 -2.8162723 -2.2734797 0.52497244 7.165031 1.817042 0.9019025 -4.45539 -1.57175 -2.4056613 2.255256 2.5216937 -5.073769 5.0534983 5.0489426 7.105135 0.40309232 -11.176131 -5.226382 3.3266542 -6.3337116 -3.409444 1.7854813 0.22915214 0.7821827 -3.1724641 5.364726 2.1657517 5.8372693 0.409993 0.5609943 0.94147325 0.02022085 0.10330816 11.216575 10.769786 0.15057698 -5.154204 4.061538 4.7677417 1.2608879 -3.4484358 1.176091 0.1277964 6.2760687 -7.1532226 -5.1816645 -4.538399 8.141546 2.9907355 1.6614401 -4.962793 13.871334 -0.7529176 2.677221 -10.885006 -0.9482868 -3.8202946 5.210184 3.0408185	Alpha-L-Arap-(1->6)-beta-D-Glcp is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-arabinopyranoside. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.
70679049	1.7219737 3.2580848 1.4386363 -5.9070296 1.1259513 -4.3655524 -2.0368292 4.458386 -4.5816965 2.5526302 4.638278 -7.951372 0.3596681 -3.180021 -2.8600564 -3.384298 -1.773877 2.884698 -8.199157 0.31746343 -5.0236382 -3.9763615 -0.8367262 -9.386406 -1.4350996 5.786354 0.38997024 4.9079275 -4.376487 -4.878165 1.1567007 -4.16474 -0.16508624 4.357599 4.8551645 4.5249767 -4.647046 10.196102 -1.2679042 6.367855 -2.1847754 -6.2848654 -0.56293654 -1.8197889 -7.5353456 0.40848446 -2.3832352 3.0187936 -1.3768957 5.39903 4.939984 2.4986775 3.384466 3.87489 3.0920985 -4.491693 1.9353555 -1.3636938 0.27578175 -2.7137742 -2.202444 -8.104377 2.6754746 9.837904 2.9535162 1.1404698 0.29503122 0.24273321 1.2327595 -0.13252577 -0.52743345 -0.20025921 -3.6689553 3.424698 -2.1518407 -0.33349434 -0.445033 3.9786832 0.5925245 2.0685697 -5.8884563 -2.0090442 0.09255415 5.547557 2.5321512 -0.7338729 3.3798296 3.0453901 9.051514 -3.5645328 1.6665454 4.5725684 2.808556 0.04270883 0.66930026 0.38226274 1.3310732 0.06340338 2.7409956 5.3058867 4.480072 3.8014257 -3.6557274 -1.0430038 -6.004812 2.6297712 1.2576061 2.2067196 2.0402975 5.642917 -3.186475 3.0505223 -6.0450263 -1.2234762 1.6218457 -1.1347897 -0.15695596 3.2422478 4.5886664 7.0772314 7.260756 2.9457772 -6.963166 -0.6043335 2.0780911 -9.353653 5.562376 7.965574 1.4106126 3.3368244 9.194054 -4.081669 -3.249537 3.9810412 5.8558455 -1.581193 2.8112602 2.5184796 11.209795 -0.74786127 -5.160538 1.2951176 0.748656 4.273323 9.232566 -11.458272 -4.495463 8.563469 -5.7654786 1.9281017 2.981328 0.2583119 -5.462028 2.173743 -3.6395264 3.1582394 5.6917186 7.8967957 10.266373 -0.8011655 -7.336117 1.1928889 -4.3773036 -5.9163613 5.236109 -0.20639092 6.0309157 6.3715653 -3.2365198 5.238177 2.4208796 6.402806 -0.368293 0.29676592 -2.4164658 -0.61471087 11.587389 4.911807 -9.6441555 -10.926283 1.2572423 0.40405908 -4.4366975 0.92186725 6.3075895 3.6188233 -1.1331209 0.26423776 4.3817177 6.4296827 2.5542884 9.582621 -1.7369404 -1.1917099 -1.0374038 1.6088065 0.74426997 5.3109217 3.6054182 0.39491376 -5.3026414 -1.4697698 3.016752 2.8106396 1.9310154 -5.449198 0.7077213 0.66334426 0.567952 1.3169787 -2.3556993 -0.35320687 3.4251537 -5.7579074 0.25745016 0.014561757 -5.781735 -0.83165735 6.759725 -2.7265432 -2.8863206 4.3829527 -3.894024 4.545591 -14.101717 1.5662702 -4.282597 0.2550051 -5.9311666 5.7567534 0.1262899 2.449136 -4.9148426 -3.7317889 0.97906125 0.87429905 7.924058 0.21099377 -2.7956378 0.3219294 -0.46659148 -2.4161887 2.805071 -1.348755 2.6258945 1.5628949 1.210311 -1.9783175 -2.9849079 5.156548 4.86132 -0.21251994 -1.5416377 1.5498838 1.0231969 -2.133945 4.707118 -6.4738564 -4.1071367 -2.387071 0.5911098 -5.399014 -0.080013394 -2.8022306 5.0237746 -0.0750476 1.6402658 -4.1116824 6.193889 -2.9703164 -4.3394785 -2.5194676 1.2364997 1.6010578 2.0457568 7.5377946 -2.881751 -3.321665 4.494513 -3.1703312 -4.461172 -1.3426272 -2.0143375 -1.643951 7.3092475 1.3813908 1.1951015 0.31086156 5.4057784 3.5276878 7.503744 1.3278729 5.2075095 -0.8930091 2.1730864 -7.101449 4.0114884 0.18778223 3.6012673 4.546042	3-dehydrohexadecasphinganine is a sphingoid obtained by formal oxidation of the 3-hydroxy group of hexadecasphinganine. It is a conjugate base of a 3-dehydrohexadecasphinganine(1+).
70680256	9.298262 17.25786 5.6330433 -5.965238 -7.7931566 -32.157375 -3.205159 -3.0459423 23.578411 17.0904 12.929377 -17.093834 -19.849087 26.815573 11.6115055 -3.000317 30.710098 -14.99307 -49.27796 23.004185 -11.654858 -39.42125 -26.766293 -4.96736 -27.478132 8.707873 1.247056 30.503288 2.430675 -17.017609 10.159752 -0.8440662 1.053852 23.31019 44.162743 -3.747536 -10.364007 24.84532 -5.623197 -1.2241116 -29.883705 12.3674 17.554382 -4.5159345 -8.744561 -2.3011494 -0.7733491 10.163235 -6.630152 37.907322 20.096395 -15.486829 21.417526 2.6502705 25.603497 15.529729 -8.464426 27.722633 -9.832556 -3.616871 17.555426 -25.144112 -4.3362484 34.1004 -13.588237 -8.971115 10.285764 10.677804 3.627772 -20.20053 -11.610848 6.0381393 -25.966408 7.1481934 9.564123 -14.251185 -26.274557 35.123013 5.325328 10.748092 -18.685223 -12.693188 -8.722065 17.314852 9.669707 -11.083193 17.68945 -4.416505 28.351866 -11.769948 7.40889 -3.2835784 -7.374105 4.9213896 -5.298781 0.311844 14.061313 9.250076 -5.7478175 -11.558075 18.77736 -16.27562 -28.66192 1.9327576 22.793392 18.854553 -9.1840515 -14.069488 -3.734596 22.472273 -22.299614 19.903326 13.060776 -5.0133133 36.084755 -21.982288 -8.230108 6.088544 26.877947 24.000212 20.075808 11.921829 -23.36542 -9.141037 23.881847 -51.004627 36.117294 18.626461 -24.456392 23.726517 0.21041164 5.3914204 -32.275105 28.213573 46.95815 13.704382 15.912787 -1.1083325 36.326317 31.96992 -20.925756 0.82200235 6.9689155 10.190566 34.792236 -21.819601 -24.13701 32.946365 -25.015524 2.5197973 5.0166044 6.7695622 -21.170095 8.358912 6.995341 10.282772 34.483402 24.69159 42.63828 -13.575796 -37.371796 3.028725 -19.695278 -5.052895 -8.570178 -1.1959814 59.32499 17.138863 -28.569706 -7.023159 17.832045 28.401266 11.052145 -2.3552964 -11.102362 -1.7731127 16.523397 27.065126 -10.174254 -1.138811 -24.668732 9.311661 -27.314514 1.2619009 9.540133 -3.4276626 -0.89084756 -11.703874 9.465908 1.380505 18.980806 16.088211 7.8242607 2.5924296 10.795613 12.072487 13.3646345 1.266492 7.166601 8.965767 5.6593137 6.4199166 14.826187 33.397007 14.990778 3.6126623 6.5935435 2.1245406 3.93694 22.61167 3.0470624 -7.7501974 -22.473963 -19.565498 -4.2309775 14.96387 -1.0946187 -4.3716497 9.633976 -5.551978 3.7075071 -10.97763 -9.11788 15.481867 -8.659811 -26.653097 -19.634575 9.534319 9.334954 16.864344 2.3952072 5.809606 8.677484 -1.9159397 -1.4680752 6.9608936 24.72113 0.32964203 -26.950722 -23.486866 -12.45263 -1.8659371 -8.640509 2.938542 5.3197246 0.22799717 0.791019 -1.8253454 -11.295454 -11.095569 6.583139 4.5236354 -16.245745 9.635169 12.319253 25.996075 6.9433994 -29.673252 -7.6045475 6.3034143 -23.615 -6.598939 -2.5296633 -2.8982396 0.5403047 -15.110971 12.632555 4.4272647 23.263344 -6.604089 3.140675 -3.7518365 -3.5905 14.725992 34.717827 22.888853 -5.250829 -8.768875 6.421143 2.0397184 -12.138108 -12.60242 0.7707914 2.6842756 13.541954 -20.386433 -26.10436 -10.537118 31.050081 11.828646 15.432503 -13.071113 49.278908 4.491247 0.2783292 -42.602936 0.36577678 -12.947119 15.570035 15.423011	Capilliposide B is a triterpenoid saponin that consists of anagalligenin A substituted by a caproyl group at position 22 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl moiety at position 3 via a glycosidic linkage. It is isolated from the whole plants of Lysimachia capillipes and has been shown to exhibit potent cytotoxicity against human A-2780 cells. It has a role as an antineoplastic agent and a plant metabolite. It is a tetrasaccharide derivative, a hexacyclic triterpenoid, a bridged compound, a lactol, an alpha-L-arabinopyranoside, a cyclic ether, a diol, a secondary alcohol, a triterpenoid saponin and a hexanoate ester. It derives from an anagalligenin A. It derives from a hydride of an oleanane.
124202350	1.0469412 0.8115328 0.029132817 -2.0615532 -6.0209103 -1.1260794 0.02876249 1.0335767 -1.8234318 5.217632 3.5819244 -1.5263437 3.2119465 4.110799 1.3249856 -1.3467281 5.8513913 -1.7291653 -6.310588 1.2646203 -3.3135948 -2.0609639 -0.928537 -4.4987564 -5.299736 -1.4423366 1.565952 8.785842 -2.6503758 -1.9189876 -1.1754651 -0.6030074 -0.36078876 4.349733 5.989912 2.5359628 1.3769505 1.8174312 -0.9210774 1.8514515 0.5936049 -1.7130942 0.8749896 -2.8040092 -2.554613 -1.1312275 2.1309721 -1.0919093 -0.49803892 2.2258286 3.784244 -0.56785715 3.642717 1.9148393 2.308561 3.5134184 -0.52398854 0.9320203 -0.026127547 -2.3886373 1.8037331 -4.100833 0.2674448 7.0058894 -0.39279336 0.061811984 2.3944848 0.46639663 3.3567913 -2.0471997 0.93342674 4.0589147 -5.223464 1.4422795 -0.7522418 0.6620513 -4.473135 3.1642878 1.9063737 2.0037975 -2.2487056 1.3049954 0.7203988 3.3958006 1.7336876 -1.8268021 -0.028873503 -0.06754253 4.503922 -1.0262847 -1.7452463 0.19705576 2.1912813 1.6059253 -0.5002744 1.5708774 1.410009 1.1875073 0.2859381 1.1614494 2.8034801 -0.7818373 -1.0082213 -0.81420517 -1.5844342 0.9638141 -2.2662585 1.0846447 1.5828283 3.4387114 -2.3436532 -2.054324 -4.9927607 -2.4659529 -2.7513328 0.25589296 -2.2562206 0.40854213 1.8778893 3.0432067 1.2894483 0.38357645 1.3803384 -0.24854249 -0.17203775 -5.6921654 2.8375573 2.5170789 -1.7691919 3.1201432 2.0928066 -3.812403 -5.1592984 1.3124517 2.077397 -0.58610135 -0.6740935 2.2691329 5.811867 1.4957262 -4.6286335 -0.42760837 -0.11180425 2.9731786 3.986029 -7.690004 -2.6568215 2.5526152 -4.293651 0.9043103 -2.0303097 -2.4517405 -5.8504996 4.824045 1.6021504 -0.10979311 -1.4364088 5.091548 4.4973326 -1.9300599 -1.9441428 2.6865425 -0.7160215 -3.0222356 -1.9123229 1.3134034 3.35859 4.8283515 -1.6588062 -0.35394055 0.023244366 5.121858 -1.204994 0.62287796 -0.45958495 -2.5166862 5.007174 3.3304486 -1.7548246 -0.721938 2.2954 -1.006804 -1.6632698 0.5624011 2.5202813 -0.34615067 -4.4860234 0.91488266 0.5783881 1.7157776 2.4205585 3.9452417 1.8335665 -2.3013608 3.0214007 3.018541 3.8150058 -1.3038824 2.4837468 2.175126 -0.7540233 0.35917038 2.7737148 1.8782091 -2.0344498 -1.2225202 0.6324348 -3.1043117 1.7230703 -0.34956515 1.0765258 1.159316 -0.92734694 -2.168681 1.143028 0.7490121 -0.31229198 0.23998258 4.103727 1.7811975 0.8181091 1.3842314 -1.0238806 2.082061 -6.4206085 0.4832114 -2.2197435 1.9207044 -0.14674917 1.812299 2.464305 2.4685318 1.3093758 -2.3020077 1.8899477 -0.58858967 2.380367 -1.6894763 -2.2125864 -4.1282296 -0.54255486 2.1231976 2.0152884 -2.5798311 -0.3492955 2.4594736 -1.2231132 -1.1357498 -2.6411061 0.72906923 1.8394636 3.2327478 1.1097459 1.328197 0.56162167 -0.4410144 2.0709972 -1.8421564 -0.8079689 1.2364098 -1.0141599 0.683634 -2.9173465 -2.5605397 -1.0002518 1.1358058 4.0904717 0.18777022 2.5535588 -0.2961924 -2.1685357 -1.8965644 0.23934078 2.2677586 1.796311 -0.46384075 0.014305741 3.5913117 0.7033075 -2.5548146 -6.586497 1.5397456 -5.611865 0.9942161 2.116383 -1.036097 -3.4219275 -1.4734766 3.9449773 3.1517534 3.447807 1.0367373 5.0021267 -1.560488 -1.2659822 -3.3069494 -0.2144916 3.4722614 1.6487533 1.1228069	Linalool 6-hydroperoxide is linalool hydroperoxide where the hydroperoxy group is located at position 6 of the linalool skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of linalool. It has a role as an allergen.
2378	-3.797583 8.509363 -2.7276986 -4.0702925 3.2954762 -9.309124 -12.141252 4.160397 -8.514814 3.6554413 6.6513395 -6.509687 0.89288026 8.266792 4.782714 -2.2497244 0.0036108159 1.6608255 -8.563208 5.378189 -7.3374996 1.8471024 -0.8847146 -6.574155 1.1759585 -1.0987892 -3.5675087 7.2613626 -2.289805 -6.9059362 -2.293808 -1.6769905 3.0834699 0.7096219 -1.4117848 4.397252 5.3741975 1.2597548 -0.36709 -0.19787937 -4.6460214 3.8661659 5.6518006 -2.225864 -4.776334 -4.0318003 10.3395605 -5.104154 -2.198249 1.2440629 9.388081 1.2801753 3.2908316 0.9984038 -5.1759596 -1.7059711 -3.6467144 -7.2668924 -6.8906374 0.49873218 -1.6149442 -0.35579652 0.40093935 2.0070071 -0.57506186 4.5013304 -3.9527564 -2.4149606 -1.6150117 3.7914946 -1.5090152 5.5413527 -1.474458 1.8222549 -3.153502 0.67978835 -4.5860744 7.905026 5.0152726 8.314435 4.3330007 -2.6249475 4.9107804 -0.24236083 -4.868924 -2.6384754 5.071177 -3.842237 9.775231 -2.415773 -2.3311787 -12.737376 0.31513745 1.3220654 0.6150178 1.5867041 -3.167053 -0.18782869 -10.030257 -0.2525924 -5.331037 -2.6565294 -4.879308 -4.2230015 5.271829 1.0932462 0.11278972 -6.1410427 1.2037002 3.1121662 -2.230118 -8.447152 -6.3676205 -4.244245 8.105869 -4.79486 6.509378 2.4654589 1.2836771 5.658067 -0.10504369 -1.8774301 -7.0483522 -0.3358268 10.453648 -6.8549285 4.2664247 7.663418 2.8337262 -0.80349404 5.8255887 1.8323209 -8.52512 1.5858763 6.18192 3.786076 -5.0730443 -8.640719 -0.94682205 3.626108 -0.85977983 1.8107096 2.342129 4.4445596 14.2190275 -7.812862 -0.31291205 1.7645715 -7.766326 2.9749553 14.168232 -9.160923 -14.666918 2.633773 -2.3546689 0.400795 2.186802 -0.42125893 0.8193362 -11.221979 1.546727 -1.952736 -6.0672536 -3.60646 4.911676 -3.638525 14.4935665 3.4790776 -1.9896555 -3.9434662 -2.0581582 -5.3751574 8.891394 -1.045512 6.161349 -6.476143 4.416731 -3.900712 -7.918168 -0.7722764 10.476953 0.058972914 -5.7316604 -2.564484 6.3367143 1.8462719 -10.117519 3.4972847 -4.13582 -1.3333929 11.527701 -4.9502873 -1.3351536 -4.915274 -7.045735 -3.746324 4.288293 0.292369 -1.4793272 -1.3741188 3.1269376 -12.791566 1.9465458 2.6235533 2.865864 2.7616472 1.7116625 -3.8025484 10.057958 4.195364 0.2770701 9.419877 2.6444428 5.298864 5.4670506 2.7818022 -4.3838515 5.3348737 -1.593811 -5.154913 4.7434764 -14.426431 -7.8837333 -6.8346806 -10.447137 2.2401838 8.438736 -3.5411177 1.3936085 -3.6560087 2.165833 12.714261 4.0351386 -1.6511405 -3.7637196 -0.5950845 -5.174367 1.1480618 1.4119016 -1.235839 -0.22401688 -7.8939843 -6.206968 0.2531643 -1.819773 -3.9426043 4.614339 -1.304174 -8.671001 2.657681 2.2679713 9.490519 7.5266953 -2.5943017 -4.985051 1.76974 4.5839305 -4.976923 -1.0097294 -7.8812256 -3.2599514 -0.61071795 -7.8195376 4.899045 -8.320466 -3.391362 -4.8482537 0.7115972 0.57601774 6.548222 2.3066802 -2.2309914 0.92606485 9.268782 15.013203 -6.5263004 4.836036 6.099659 -1.7745762 -0.491795 -7.26298 -11.378866 -6.394838 10.528081 3.9914458 -2.9933813 5.6860585 -2.2088392 4.308992 -0.80371803 2.13119 3.466024 7.0081487 -4.7875695 2.8404694 -4.2995973 1.1115438 1.2373394 -0.5091672 4.5594497	1-[biphenyl-4-yl(phenyl)methyl]imidazole is a member of the class of imidazoles carrying an alpha-(biphenyl-4-yl)benzyl substituent at position 1. It is a member of imidazoles and a member of biphenyls.
9547171	4.277278 9.899918 2.987059 -8.461125 2.6423917 -9.400604 -3.6193972 8.792814 -5.2156687 4.8987865 9.505283 -10.346343 1.8072819 -3.7794797 -2.7387652 -5.622041 -0.039946377 7.5362186 -14.560597 1.243213 -8.333735 -5.5089345 -0.8123671 -15.256227 -5.130857 7.998915 -0.16646713 11.167381 -8.416251 -8.175886 0.8481029 -6.0337267 -1.9040562 8.050338 10.118029 7.3380656 -5.383455 18.385908 -1.886801 8.149996 -5.342949 -8.558028 -2.1885674 -6.3960443 -15.008904 -0.43650284 -1.9030694 4.607313 -1.3536878 8.280828 11.720879 4.7100577 7.4755225 7.9428673 8.529615 -9.19847 2.2187293 -2.6908243 -2.3213582 -5.073914 -2.2619705 -14.767345 3.5563793 18.316132 6.2454553 1.9982947 0.07552874 -2.5724196 7.8504367 -0.3539476 -0.78297496 0.23879255 -9.451039 8.793171 -2.8203423 0.66544735 -4.7302194 8.942484 1.7991165 3.513804 -8.1073065 -3.3334172 -0.6836347 8.203767 2.2566738 -0.317447 7.1736317 6.08931 16.991035 -8.8618555 2.87278 7.3958325 7.514544 -1.08278 -0.34377214 -0.6812086 6.797897 -2.003158 9.365862 8.184561 8.935816 6.662456 -7.923304 -1.8398142 -13.147681 4.612065 3.1425357 -0.20573086 4.1337914 13.744277 -6.4412947 4.5896 -10.835262 -1.497853 2.8168406 0.49355838 -2.97578 4.096569 8.4699955 10.449814 15.457628 4.1805825 -12.267951 -1.4948033 5.901739 -19.428625 12.328716 15.68145 2.8773518 10.636863 15.233633 -6.85825 -7.6232963 8.670215 12.918812 -2.3227687 7.233932 4.8008494 19.43589 2.2907107 -8.348987 0.8609066 -1.508973 6.501659 16.893694 -21.268505 -6.1275787 16.479753 -11.972373 3.6487122 6.5360823 1.420104 -11.505247 2.838294 -7.054369 6.1229825 10.958358 16.253815 21.790726 -3.0502234 -15.318902 2.5026073 -10.408126 -9.902005 9.616296 -0.8640588 12.4024 11.782136 -9.413854 9.255776 8.296714 13.243366 -0.6869468 1.2678651 -4.2451177 -1.8039951 20.655766 7.8158226 -13.972554 -16.06056 1.5714341 1.289223 -7.3572245 2.4526799 10.32607 6.0760164 -1.4922745 1.3335351 6.5258822 10.085128 3.737341 18.701435 -1.097132 -1.4847903 -1.1560553 1.3797634 3.9055479 9.037365 3.700984 1.7810447 -11.839906 -2.4438498 6.6100817 6.9987106 3.3056886 -7.245256 1.5052675 1.7267469 1.0954163 4.9919515 -5.6417193 -1.8378451 6.0981026 -11.296468 -0.10602452 0.42307344 -9.320806 -1.3728504 15.223611 -3.395903 -6.1763573 7.1466055 -8.048036 8.29488 -23.71323 1.6653705 -7.2776356 2.1936517 -9.135374 7.6883245 2.097539 4.7176666 -8.4017935 -7.4873533 1.1128592 1.502837 17.430515 -0.7208427 -7.059618 0.3938743 -0.36889124 -2.2258358 4.5781054 -3.9273572 6.056543 2.4389234 2.4336555 -3.4102945 -3.6451929 8.746223 8.202944 -1.2522993 -2.2590756 0.43827522 2.4657524 -2.6305137 7.3664446 -11.7713175 -8.0779705 -4.3889904 2.7049575 -8.068597 0.10294697 -6.305585 9.711039 -1.420585 0.6376344 -8.432499 9.460177 -6.0900936 -6.1860723 -3.6805706 4.5649095 1.1668738 4.461666 16.76411 -6.476053 -9.942345 9.197896 -3.9850283 -4.5230827 -2.876858 -5.640617 -2.8497012 11.7337675 3.730073 3.9239783 -4.3767705 8.239482 5.181445 12.444166 1.6362942 9.771928 -2.020238 5.7129993 -10.84009 4.8259945 0.05399555 6.6182175 8.799017	1,2-dilauroyl-sn-glycero-3-phosphate is a 1-acyl-2-dodecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also dodecanoyl (lauroyl). It is a 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate and a dodecanoate ester. It is a conjugate acid of a 1,2-dilauroyl-sn-glycero-3-phosphate(2-).
73641	7.3992295 5.046323 1.0417067 -4.1162663 -7.091193 -5.6393123 -4.0825934 -2.2094364 6.2177324 10.720332 10.756393 -9.39697 -5.042088 15.492112 5.454914 1.9385853 18.383787 -4.7814198 -12.809521 7.6604595 -4.085832 -19.26948 -12.167803 1.4492811 -11.030711 4.882273 -0.10263045 17.621819 -0.52393484 -10.218374 3.6510549 1.3073329 -2.4639826 8.403818 15.62999 -0.17629178 -2.8687189 8.482193 -7.2652535 0.39304155 -10.39455 6.570304 21.055876 -4.119482 -3.545231 -0.13546735 0.34598416 0.83805484 -4.712624 6.620782 8.486455 -9.787793 6.0691366 0.5252759 3.1415823 13.7239275 -0.8834759 14.468739 -1.2757677 -1.4813397 11.804248 -10.543287 -3.9846952 19.837633 -7.195842 -6.1601486 3.120297 4.261764 1.51929 -6.3039446 -7.6736364 0.5840782 -11.953307 -2.4884002 7.1924734 -5.5236654 0.062631905 15.073744 4.597591 6.639775 -5.1197305 -3.7740436 -1.6566614 10.153863 4.541457 -6.2699656 4.148737 -6.332076 13.60769 -2.6891909 6.6887226 -1.5439337 -5.8534007 3.79762 -0.17908843 7.793579 0.88336504 5.5053306 -10.049713 -5.131591 2.9895468 -12.935035 -7.9373527 2.0231783 6.9190416 8.931366 -9.416275 -11.883615 -3.8400562 12.457493 -11.375045 8.514926 4.5846434 -1.9087082 12.192656 -7.7751994 -0.24995384 -2.2390049 8.394513 12.125709 4.5537133 6.575655 -6.693791 -3.3150518 13.082747 -15.72641 10.697485 4.769168 -5.466098 10.695833 -0.5138025 2.7303889 -15.328666 3.7327554 14.730103 7.415458 4.623713 2.3305206 17.142311 11.17848 -9.384376 1.5865098 3.178809 5.8694153 5.0975895 -12.622885 -11.72294 7.6272936 -5.3240395 0.4071489 -6.960006 -1.52183 -10.085122 3.8501322 8.072567 0.17981303 8.819033 8.23337 12.700569 -5.9805775 -6.761261 2.4347484 -7.9698343 -3.4521854 -15.692439 1.2386911 15.642914 3.794773 -10.120597 -5.179757 5.3541694 9.773179 1.0110207 0.118745774 -3.9216518 -3.1480823 1.1731191 9.994749 -3.91452 2.4489777 -8.487144 4.5577736 -11.936158 0.5082854 8.088147 0.54229796 -8.449686 2.1408944 2.211087 0.47776446 12.020326 7.643533 6.122247 -8.320125 6.637411 2.2461758 11.072846 -2.067102 3.2331579 3.4687943 3.7039247 4.589075 7.823737 13.039186 4.6199894 4.684501 9.476081 -1.4629716 4.992236 8.917449 2.2665462 -1.0096986 -11.20744 -9.812328 4.97272 1.8269485 -0.32390577 -3.2473288 3.5793643 4.1124 6.7270465 -6.1487694 -7.6891303 1.170436 -1.0497187 -13.88816 -4.8389225 6.147762 3.6749246 9.566049 -1.0948976 1.7605982 4.667761 -5.7936306 2.1641743 3.67334 5.620878 -0.250983 -6.2712293 -15.989182 -6.3347807 1.7882447 -7.544983 3.4348524 -6.501295 -3.5319068 -2.2806418 8.297752 -5.571446 -7.577629 2.245873 2.3212883 -5.3195257 1.4933406 2.565286 11.819333 5.9917336 -6.977313 2.8518279 -0.0124641415 -13.051513 0.97390735 -7.276455 0.16748336 -3.7075772 -7.646787 5.9110866 -1.2184767 7.523656 -6.213933 1.7415117 0.41192067 -5.4427805 15.138903 9.659488 1.3231549 -3.935551 3.0901694 -3.267914 -6.4989524 -13.288631 -4.0704894 -0.25800002 -0.16169678 0.14166716 -8.590195 -14.90169 0.60100216 13.2587 6.1124043 9.110608 -4.55505 20.38324 6.549263 -7.2931147 -19.28522 1.3470331 -5.4821897 6.137109 9.336634	Arjunolic acid is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). Isolated from Symplocos lancifolia and Juglans sinensis, it exhibits antioxidant and antimicrobial activities. It has a role as a metabolite, an antibacterial agent, an antifungal agent and an antioxidant. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
10885	0.9586615 2.5559676 0.16843939 -2.2092135 -1.1681087 -2.0420756 -1.8113996 0.9385396 -1.3994044 1.0763693 2.446349 -2.9925034 0.65865195 -0.13415042 -0.9980571 -1.347279 0.56923825 -0.31088775 -3.6878533 0.15143013 -2.4087806 -1.082113 0.046131432 -2.41296 -1.3632123 -0.6026289 0.12425715 3.4228134 -2.0244174 -2.9780872 0.65936446 -2.286976 -2.197296 2.4998064 2.8897002 1.558934 -0.92373383 2.4555135 -0.67685544 1.9285773 -0.4777577 -0.48076326 -0.57040906 -2.6205895 -3.5100646 -0.6806049 0.41960797 1.330619 0.65239394 2.652494 2.7123358 0.78958285 1.4248437 2.0448446 0.94320893 -0.79943347 1.5794162 -1.0599396 -1.2715247 -1.576738 -0.98613536 -3.737326 1.693622 4.6014867 -0.21586734 0.8929548 2.080271 0.034338415 1.8100646 0.19335258 -0.38425577 1.6482598 -3.972103 0.048153374 -1.2970643 -0.7179318 -2.566582 2.5181541 1.0937952 2.2307587 -1.3136551 0.500454 -1.0359598 2.8239422 1.115768 -0.9014628 0.8578515 1.4045181 4.8780007 -2.418316 -0.31681377 0.8787096 0.46916848 0.3553186 -0.28919303 1.7459577 1.2965298 0.7910901 1.3441782 0.8603243 1.0329005 -0.31935287 -1.0684115 -0.107786946 -2.443843 0.4472543 -0.539307 -0.89412916 -0.99869335 2.5529864 -1.1110303 -1.5658911 -3.606194 -0.69146585 -0.5886952 0.7972371 -0.25455737 1.9476873 1.2276318 2.0126047 2.363142 0.72243404 -0.6792613 -0.049911957 0.6717342 -4.4986563 3.4977603 3.7723658 1.0713906 2.2617784 4.4195256 -1.3306042 -2.9129615 2.3138394 2.2426977 0.2593277 -0.21227476 1.9342529 5.127192 1.7926427 -2.365268 -0.42980853 -2.085914 1.2478353 3.281508 -5.728893 -1.1336662 2.319301 -2.4137132 0.6127707 -0.2385141 -0.15438302 -3.897621 1.6609414 -0.28967988 -0.73472303 1.4351202 3.2242188 4.662049 -1.8075935 -4.1022263 0.5826721 -1.6471665 -3.0535064 1.2683687 -0.8305688 3.2553663 2.5899284 -2.9041011 1.406402 1.4989667 4.086936 -0.47481468 1.6061683 -1.424916 -1.1130613 3.805114 3.3912406 -3.7555282 -4.3643074 1.2181598 0.37996507 -1.6364713 1.3277774 2.3489857 1.0367408 -1.0574225 2.0947857 0.3390348 2.9691272 0.85403204 4.2349358 0.43238512 -0.84284735 0.78244054 -1.5706952 1.8468661 2.5852027 0.90356946 0.89509875 -1.4556099 -0.093963474 0.6482653 2.8674011 -0.6929454 -0.29323858 1.057327 0.46544075 0.38659406 1.4702802 -0.9817234 -1.4531407 0.33214775 -1.9178386 -0.05189371 0.9165247 -1.2065665 -0.9949198 2.535883 0.21656738 -1.0780946 1.4364684 -2.4289544 1.9177657 -5.3875546 0.92623556 -0.97819924 1.5235126 -2.5453656 1.0066357 1.9397061 1.5140817 -1.8309184 -3.0768085 1.8790836 0.7052006 3.3137462 -0.57114387 -1.6516465 -0.99986374 -0.9455986 1.6726319 1.9412498 -0.40565047 1.2656267 -0.09792392 0.4194354 0.31846085 -1.2099671 0.8701622 2.0262187 0.1813536 -0.7734649 -0.51989424 0.5691053 -1.2969356 1.699141 -0.7841884 -0.91180277 -0.07720071 1.7684293 -1.331641 -1.1828749 -1.0667524 2.045126 1.1269351 -0.16927697 -0.71984047 1.8242064 -1.0559925 -0.10459806 -2.1323104 0.76526403 1.2653991 2.1178741 2.172654 0.09197 -0.18105507 1.6496993 -0.51169735 -2.5218034 0.72205484 -1.0595497 0.96738183 3.4616382 1.2620816 0.4294365 -1.5477982 2.156257 1.3194233 4.174518 1.3492615 3.8172283 -2.4485536 0.46608388 -3.668688 -0.53188384 -0.16978665 0.35086662 1.8341627	Isobutyl butyrate is a butyrate ester resulting from the formal condensation of butanoic acid with isobutanol. It is used as a food flavour ingredient for apple, banana, peach and pinapple flavours in ice cream and confectionery. It has a role as a metabolite and a flavouring agent. It derives from an isobutanol.
2879	-0.56672 1.590459 -1.2743605 -1.7595043 0.73635745 -2.844601 -2.380629 1.7365079 -1.9503134 1.0039415 2.3644822 -2.9260232 1.6591558 3.884979 2.095482 -0.69136655 1.013428 0.16403142 -3.8228202 1.4102136 -1.3269175 -1.595701 0.71746296 -2.8008754 1.2444855 -0.55446017 -0.26762268 2.9844294 -1.4912497 -1.6073637 -0.232737 -0.53363204 1.2169389 1.485958 -0.53991294 1.9255526 1.0106373 0.5198426 -0.31886992 -0.36986884 -0.76818 1.230987 1.696646 -2.4073431 -0.7431114 -1.2015913 3.5804071 -1.3293862 0.22728442 2.4391513 2.4740403 -0.004770279 0.99307054 1.0458951 -1.3160087 -0.01688414 -2.038812 -2.5496511 -1.5748793 0.32281032 -1.0061133 -0.23852718 -0.36338472 0.017707437 -0.6638828 0.31355977 -0.64550173 0.19097006 -1.3640075 1.2659605 0.9007149 0.8639252 0.022682898 0.3799386 -0.82908756 -1.2337116 -1.9973595 2.4100637 3.0175788 2.4736147 1.4796523 -1.2034558 0.47110966 -0.6932301 -0.8588206 -0.5846671 0.8340826 -1.2876382 3.0650961 -1.2181013 -0.7951269 -2.8589387 -0.07515249 0.4240831 0.79067135 0.8326899 0.36285803 0.7717098 -3.4064674 0.04753396 -1.2954848 -2.6286807 -2.4908423 -0.7695331 2.1227984 0.686328 -0.46940506 -2.3099606 1.0680234 -0.3904358 -1.5200238 -1.5469915 -1.272777 -1.3679888 2.6035528 -1.8527203 2.5155084 -0.16494046 -0.29999402 2.25588 0.026476488 0.068370566 -1.6042976 -1.135154 3.0271766 -2.4499657 1.1480254 2.109247 0.20769984 0.53023076 1.8725861 0.7393629 -2.9768353 -0.5612008 2.0861528 1.6510859 -0.87747526 -1.2735854 1.0667965 2.2050648 -0.95245755 -0.15302473 -0.9917527 1.1555725 4.40808 -3.1249206 -0.425392 0.39886442 -2.8901143 0.83035326 3.4809856 -2.3923361 -5.399195 1.1179205 -0.8743324 0.06318435 1.1815274 0.17318007 -0.092334084 -3.4950812 -0.27619886 -0.53826046 -1.1826947 -1.1617396 2.4547698 -0.6072734 4.0944505 2.0712879 -1.0245547 -1.877614 0.06533277 -0.03870187 2.4855344 -0.00060672313 1.0963534 -1.6329027 1.7229788 0.22918129 -2.1985168 0.6263696 3.3333867 0.04391277 -2.790311 -0.6233848 1.2609494 -0.08986923 -2.9447417 0.68847775 -1.1920161 0.88792706 2.8332982 -0.66819316 -0.5250937 -0.78416085 -2.5825567 -1.0204731 1.0683866 -0.8045897 -0.4629834 -0.5232614 0.5564424 -4.218677 0.731698 1.0300461 -0.18749791 0.06728184 0.13400312 -0.97481817 3.1370583 1.6335489 -0.20527098 2.9725428 0.40827662 0.5924589 1.3808471 0.58421946 -0.93628126 1.5729114 -0.0728712 -2.0761006 0.7694113 -3.800416 -3.187149 -1.0836422 -2.9783309 0.051528126 2.8920398 -0.8708852 0.21775478 -1.6437404 1.6395922 4.4363217 0.8915205 -1.3152412 -1.1757226 0.14370093 -1.5956502 0.6169228 0.73146933 -1.0090978 -0.021106392 -1.1048748 -1.1387268 0.20256776 -0.43538722 -1.404385 1.2064153 -0.07425591 -1.7055569 1.1992612 -0.10338147 2.9401112 0.91682285 -0.33319682 -1.6340319 -0.29723847 0.96144193 -1.3055389 -0.36635652 -2.5877295 -0.46570212 -0.92870885 -2.6334915 1.7314147 -3.1580267 -0.31361502 -0.7112571 0.3707748 -0.2413429 2.3226082 0.9060453 -0.7115445 -0.14948618 3.1817927 3.323816 -2.4184744 1.8492105 2.8893285 0.8192638 0.0381039 -2.8920736 -3.143637 -1.8072507 3.0102308 1.3561393 -1.6818372 1.895189 -0.07755241 2.4116132 0.37416464 0.65777147 0.6927749 2.697509 -1.0895406 0.050770763 -2.2611642 1.133177 -0.15828204 0.43902072 1.4027574	P-cresol is a cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals. It has a role as a uremic toxin, a human metabolite and an Escherichia coli metabolite.
23615187	0.90682995 2.265657 -0.73856443 -0.70224077 -1.7088957 -4.047069 -3.3690526 0.65391743 0.14416634 3.0418332 2.7122998 -2.25276 -0.37263662 1.631336 0.91749847 -1.9778168 2.5105767 0.054712474 -4.7364073 1.0673063 -2.9490702 -5.5701737 -2.5070992 -0.20674732 -0.62935555 1.3943765 -0.5386688 3.2980187 1.1223514 -4.0088744 -2.2687643 -3.618294 1.819807 3.2458532 1.7241793 1.3643591 -0.17988746 3.2584531 0.32906476 1.5488861 -1.8121122 -0.42237893 3.4594665 -3.111793 -0.8497638 -0.9064723 -0.04121855 -1.4272537 -1.9820695 0.5041748 3.7929184 -0.6268034 3.9828808 2.5497894 1.1392301 3.3964982 -0.53296757 -1.3073199 -1.2258029 -0.6966525 4.3416166 -1.423906 -1.6285025 1.3192028 -0.725001 -0.68139386 2.936399 2.427857 0.7572746 0.21788609 -0.036622822 0.78220767 -2.5049264 -0.65562975 -0.21597822 -1.8421477 0.8363491 1.716623 1.0481405 2.8275893 0.408947 -2.9063125 -0.069960795 1.8686036 1.239373 -2.8452983 0.024231963 1.3692069 1.5259601 -0.21059754 0.574156 0.61336654 -0.18008652 -0.22162522 -1.6784872 2.3881602 -0.08027065 0.21229044 -2.8418336 -1.6547836 0.21554977 -2.5090463 -2.979903 -1.4327326 0.9784054 0.7227841 0.41159055 -2.7610083 -0.68882793 2.699519 -2.3889542 -1.1983135 -1.10024 -0.19753142 2.642785 0.57337075 1.4848838 -1.5493972 1.3753957 1.4577413 2.479608 -2.420281 -2.7501147 -1.34247 2.0347052 -3.2504761 3.3455412 1.7219199 -0.77851117 2.3272288 1.9499724 -0.31060737 -2.8577104 1.9224296 4.380078 2.8667452 1.2004348 0.814605 3.3091183 1.3899605 0.738815 -0.8795005 -0.055538446 2.4691622 2.6866803 -2.926929 -1.4510505 1.0825955 -0.46469614 -1.278724 0.48211882 -1.2997558 -3.78966 -0.42497054 -0.43088976 0.09620412 3.9255228 0.6464001 0.6138234 -0.4301516 -1.6999286 1.0309128 -1.0438871 -3.002731 0.54691184 -2.6025226 4.7098174 1.9858875 -5.0250444 -0.7937806 -0.6436889 2.1201458 1.9384302 -0.45650837 1.3520508 -2.4282386 1.6833879 0.2410051 -0.34561345 0.31023878 1.7924892 1.3180419 -4.0898604 -1.6838042 2.0438955 0.37364474 -5.789181 3.6834965 1.3084127 1.2069099 4.3657503 2.2001333 -0.030206114 0.10646722 -1.5280489 0.15242948 4.893045 0.21900526 -0.18107055 -0.6638903 -2.7523756 -2.6977966 0.26403642 3.406299 -0.35986844 0.16386664 2.3048396 -1.430362 1.509442 1.0914667 -1.8448265 2.5314748 0.93618745 -2.81629 3.2033381 -1.407804 -3.142277 -1.2045403 -0.34235772 0.6714034 2.264583 -3.0891812 -1.985692 0.70085144 -2.1967945 -2.1505392 1.2540994 -1.1639092 0.9721406 -0.6666153 1.5413753 3.019721 1.256526 -2.1002796 0.8186371 0.79968375 2.6701994 -1.2340056 -1.7502832 -2.4407413 0.18785496 -0.21078101 -3.5493934 1.573655 -1.2775478 -3.3397007 1.1932036 1.3285291 -3.4388952 -2.9910731 3.2737484 2.1233757 -1.242905 0.92796284 -0.5338682 0.78374946 2.9768972 -0.0023753345 0.63554615 -2.5286553 0.12482305 -1.738054 -0.3977209 1.4421617 -1.6209296 -1.1858432 0.17377262 -1.3945515 1.0125902 -0.9245835 0.59529346 0.25352758 1.2161486 4.06657 4.104052 -0.9298328 1.5199848 2.385371 -2.1031983 -1.4875696 -3.6476498 -1.7011228 -0.8958668 1.6588318 1.8701723 -0.47615615 -1.9327428 0.98814934 1.5717214 -0.10554916 3.3026853 1.2354678 3.5542696 -1.1006962 -0.11684145 -2.4844737 2.6543345 0.31981167 2.1151326 2.825645	(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate is the conjugate base of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid; major species at pH 7.3. It is a conjugate base of a (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid.
71728426	2.5995913 15.819592 2.7741017 -5.0187273 -7.926236 -36.491966 -3.1445491 -1.438848 22.990421 15.109155 11.581815 -18.858536 -19.318895 30.159906 14.987512 -6.781534 22.200964 -15.687978 -52.413467 25.048866 -17.828695 -38.11905 -25.184664 -6.6007295 -27.069588 5.422671 -0.19330516 29.45278 0.0349 -16.883654 6.663308 -2.512599 0.26633883 23.821419 41.54462 0.3005612 -10.450087 22.726875 -7.3575487 -2.8698072 -24.320633 10.344757 12.680296 -4.619549 -7.691629 -5.148478 2.408982 6.559838 -4.8855224 38.503326 19.834509 -12.909751 22.54701 3.7278738 24.32616 14.966587 -9.250962 22.503483 -10.924503 -4.803107 15.515172 -23.108156 -4.4978023 28.211067 -14.842874 -6.1714563 12.7440405 14.189164 2.6155794 -15.893578 -9.014987 6.269238 -24.187391 6.277321 5.4614215 -16.118824 -29.044214 35.541477 6.635771 15.946938 -16.997526 -12.015821 -6.776377 15.063871 10.270407 -12.552671 15.353879 -1.6645081 29.217873 -10.55664 2.902384 -3.993729 -7.3146296 4.2404385 -4.6618276 1.641473 14.561568 9.095901 -5.946971 -8.256361 13.947574 -14.554246 -28.904213 1.7288343 23.64483 14.082374 -8.6155615 -13.271758 -4.2003975 17.485186 -24.457571 14.674543 8.49344 -5.4630632 32.9514 -17.921955 -6.8243346 4.759538 22.700756 24.725569 20.693567 10.367623 -24.430777 -9.463792 21.19233 -47.283848 38.03527 15.576426 -24.115294 20.313236 3.8367033 3.5682275 -28.89135 27.683908 43.447285 14.017074 15.617714 -1.383631 33.46731 29.980896 -21.997332 -0.60922384 3.4553206 8.191837 36.969864 -20.065002 -20.95566 29.904839 -23.426195 0.47024798 9.095614 1.4250036 -22.357826 7.8492165 4.770147 9.329225 32.55443 20.27241 37.0243 -12.33985 -31.97594 5.2369685 -18.631557 -3.2567358 -3.9076502 -3.4367795 57.336784 14.414412 -27.244745 -5.9484525 17.737164 28.57293 11.881555 -2.697046 -9.983199 -3.3281362 18.083574 27.562479 -8.879148 -2.3590977 -22.324028 12.297266 -26.922619 -1.515613 8.844822 -4.083176 -3.4720633 -5.4203258 10.271483 2.6551814 17.805515 16.394466 7.9743648 4.1959615 9.481947 7.245265 14.172245 -1.0614257 4.725488 7.4250746 3.7311869 -1.2819155 16.778576 34.524376 14.566362 5.489943 2.955203 0.43681216 4.3146605 20.866495 2.2654786 -6.8396196 -21.276812 -16.21057 -5.809674 13.98841 -0.96528786 -1.1644762 6.2290177 -6.1358714 1.5612581 -13.053632 -6.8442273 14.090047 -7.3910527 -27.101725 -16.813206 8.380871 10.845143 14.2059355 2.7656565 10.55729 10.6873 -2.0540917 0.63210833 3.7353897 22.812317 -0.7279906 -26.505491 -21.938326 -12.054791 -3.2219894 -8.246746 1.214729 7.023878 1.8783164 3.231109 -5.7613983 -10.685006 -13.250427 7.0571785 7.475093 -11.391239 11.262192 7.9489427 22.131208 5.380296 -27.236149 -5.718669 8.207983 -20.46928 -7.248254 -2.3119853 0.6693523 -0.46211395 -13.679228 11.706287 7.0865536 19.60086 -4.4626236 5.270274 -5.953331 -4.8312507 15.276228 36.864594 18.197811 -2.4004934 -6.063496 9.191477 1.1189702 -14.214385 -10.761972 -0.96251905 8.251988 19.533707 -21.32383 -22.930244 -6.8456635 32.28893 10.927398 14.084675 -10.937376 46.686867 -2.5573075 0.29720747 -38.97767 -3.1339586 -10.798482 15.806893 14.617325	Holothurin A4(1-) is a organosulfate oxoanion obtained by the deprotonation of the sulfo group of holothurin A4 acid. It is a conjugate base of a holothurin A4 acid.
7018721	-0.3894976 3.3576107 -0.56218743 -6.7302003 -0.3872193 -6.674731 -0.40564144 4.2713647 -3.504323 1.0208495 2.8567367 -6.56406 1.0420473 -3.7886007 -2.1199691 -4.5532036 -0.27656814 -0.8147485 -6.9232044 4.1586194 -5.839588 -6.4010634 -2.2836676 -7.083725 -2.101592 2.9139569 4.097897 2.3093886 -4.057016 -7.2285547 -0.49319574 -3.7145743 1.1487957 6.5120883 2.6082046 4.9300957 -0.9633464 6.075526 1.280418 8.533179 -3.4444728 -0.12798929 -1.2092729 -0.9429053 -8.443308 0.70783997 -0.7969307 2.3206148 -2.7257307 5.5226603 4.6050115 2.4738846 0.98262084 4.779069 4.120994 -0.3897388 3.1309383 0.94281197 -0.2973033 -2.841803 -0.29980844 -4.3767624 6.0246215 5.377659 -4.144197 3.4392362 4.1298923 2.0203977 0.5219539 1.592331 1.5784651 4.409025 -6.106214 0.62276906 -3.2807803 -1.0838348 -3.5610738 -0.14143169 0.5494007 4.2999606 -6.5202923 -4.839523 -2.3438141 5.1596217 4.5908628 -3.7181633 -1.1946578 4.069529 4.5638676 -0.18639962 -0.47200966 1.433036 -0.32041728 4.823039 0.0674398 1.5033836 1.5618273 -1.6030636 -2.8528852 1.0105748 2.525211 1.8102486 -4.113376 -3.6012914 -1.2781917 -1.9164388 -2.7652135 0.009927608 -1.3290493 4.4584255 -4.5390897 -2.761653 -5.466306 0.43899527 0.5349766 -1.5811697 1.9743533 4.784016 1.4139239 5.4094696 2.7306635 -0.43955275 -4.370322 -1.295807 2.7323177 -4.972709 7.4173694 7.6141486 -1.3558297 2.184487 8.111677 0.9136096 -4.6098313 5.2941346 5.8948183 -1.4809049 -1.6639849 -0.13580655 12.067801 -0.138756 -0.94232804 -1.5677187 1.0956798 5.461842 7.7265334 -9.422005 -2.5349522 4.6531014 -4.5443864 1.2496047 2.1089728 -1.2503316 -4.868532 2.2461135 -0.6913507 0.56958836 7.486394 4.4591036 6.6204314 -2.7081077 -9.231752 0.3511126 -3.1693408 -4.9448338 2.111542 -6.105035 9.381614 3.9829817 -5.192178 0.6837547 -1.215751 4.250934 2.4593804 1.4789605 -0.8884079 -1.796634 10.786007 7.6851354 -7.770948 -9.51736 5.2330546 -2.4067042 -5.751161 3.383886 5.9639378 3.6426678 -3.1224172 0.23831373 2.9990432 4.568984 5.9698963 6.1406593 2.0479078 -3.545452 -2.0965834 1.029752 3.637038 3.4591208 1.6157178 -2.1950228 -5.5258074 -2.3674426 1.9564209 4.6216345 -1.7666439 -2.3657758 4.1446633 2.6123335 3.8195696 4.0694146 1.2637118 1.1634544 1.1657887 -2.088623 4.0415144 1.9014388 -6.8583364 -1.9902338 4.2030005 0.33704406 -0.820705 4.667738 -5.0184746 4.3477364 -8.61463 1.2909493 -2.832319 3.904526 -6.006837 3.4930913 -0.12899134 2.0273986 -6.752213 -4.0906453 2.3118327 2.399026 4.6829743 -0.30858165 -1.7689167 -0.092354834 2.5276084 0.879118 -0.41471288 -0.21671054 1.8066343 -4.1825705 -0.32168794 -1.6395009 -4.387814 1.666063 7.4118943 2.4100058 -1.7688873 2.4217079 -2.8602955 -0.3964319 7.156705 -2.9543176 1.032753 -1.6842873 1.4244314 -6.355196 -1.246162 -0.5954244 1.7040598 0.8455852 3.763493 2.2280943 5.8115425 -3.769485 -2.2646115 0.40064666 4.282434 4.0770373 5.223723 -0.79327 -2.492981 -0.26272303 -1.5762966 -1.451529 -5.6059995 1.0795097 1.6561718 1.4832426 6.0614076 -0.60343826 1.1176958 0.8074204 4.2250805 -1.5670409 10.117554 -2.6489165 5.183658 -2.5130718 -1.6614679 -6.8629017 1.7259804 0.4710496 4.886808 3.7455041	Ophthalmic acid is a L-glutamine derivative that is L-glutamine substituted by a 1-[(carboxymethyl)amino]-1-oxobutan-2-yl at the terminal amino nitrogen atom. It has a role as a biomarker and a human metabolite.
46173481	-0.762831 1.644903 1.5391291 -3.438585 -2.7315454 -5.4403687 -0.69530916 0.3104025 -0.42441785 0.04566639 3.9295027 -3.188487 0.5647786 -0.8724314 -1.787771 -1.1016673 -2.773448 -0.37727603 -3.3281384 1.5202698 -4.808648 -2.6815872 -1.7596703 -3.2336316 -1.9645442 0.060013622 1.288457 3.1136396 -0.5666799 -2.7993293 0.39783704 -4.0550246 -1.5763007 2.601235 3.489918 1.4047128 -0.37460735 1.408603 0.4594307 3.3829389 -1.4456555 -1.5595329 -1.7115424 -1.7170929 -3.0337076 -0.41477448 0.92363083 0.6073479 -0.84360147 3.0017688 5.2100616 0.20566498 0.82568574 1.271119 2.5753822 -0.9228252 2.3577926 -0.44364423 -1.4604973 -0.27942836 -1.2242343 -1.6471065 1.2447094 3.129425 -2.4022813 2.3678064 2.676095 0.8733808 1.7751307 -0.40048072 -0.3062095 3.3692203 -3.8697805 -0.86871815 -3.0334096 -0.5382253 -3.8902674 0.3605753 -0.17480832 4.269472 -2.1376407 -1.0886949 -1.440583 1.6157075 1.1073388 -2.8263211 0.15635464 2.776374 1.8667177 1.067688 -1.4182959 -0.32911175 -1.0116313 1.8973914 -2.5506833 2.180425 1.4960064 0.4230616 -1.8248926 -0.5049033 1.6097345 -0.23988748 -1.4197747 -1.2673947 -1.4618788 -1.7377706 -1.2212142 -1.8815651 -1.6850688 1.7682806 -0.98571175 -3.6305583 -2.431251 1.1565746 1.7095312 0.042152643 0.7844076 0.99133766 1.764199 0.8169317 2.4079456 -0.5165909 -1.8079098 -1.203121 0.49956277 -3.341737 5.7203383 4.468266 0.3051259 -0.25077593 3.8307729 -0.2246528 -4.220157 2.3630738 1.4893312 0.67750573 -0.21159561 -0.42072773 5.019273 0.059028894 -1.3407179 -1.0249038 -0.41538233 2.1204581 4.053364 -4.4336514 0.4400397 2.2536263 -0.623464 -0.08609544 -0.42495626 0.639506 -4.551472 0.38016382 2.1077373 -0.7170824 2.3583508 1.3093969 2.2558618 -1.07523 -3.0344887 1.2689239 -0.17692947 -3.7263045 -0.6047208 -3.6397934 4.3330965 2.1829379 -3.6979094 1.4883407 -0.15633765 3.3310745 0.0030730069 0.8501308 -0.11638673 -2.4804533 3.923378 3.0967212 -2.2498107 -5.5394483 2.939822 0.608634 -2.2471542 1.5437102 1.0187776 -0.38257742 -2.9619303 2.2264304 1.6803211 2.7540956 3.3028502 5.204958 0.98627144 -2.1814644 -1.6398141 -1.0371741 1.5860472 1.2082665 0.6686201 0.2607795 -2.8933837 0.89889306 1.4817188 3.2647114 -0.48621202 -0.018527634 2.57513 0.7437496 2.0275147 2.1287355 -0.37923175 -2.6478775 -1.410616 0.19333819 -0.050045118 1.7243583 -2.4406242 0.13458411 2.1782029 1.1752123 -0.035910204 1.1214845 -2.0673406 0.94408387 -4.736382 0.010960922 -1.0923117 0.9102963 -3.0158763 2.880268 1.2510521 3.8807309 -3.0535192 -1.6999668 3.3096552 -0.48070136 2.2957513 -0.8175153 -0.8778919 0.9655567 1.020661 2.0406647 0.19035886 -1.318819 1.1188679 -1.830697 -1.6963019 1.085118 -2.9867406 0.35969472 2.532739 1.2176409 -0.29655284 1.3552611 -0.8738605 0.6589013 1.0726007 -2.5453002 2.2425184 1.6984646 1.0709326 -0.4840665 0.5570325 -0.45194674 1.2369779 1.8487624 1.1746249 1.0221659 3.1395075 -1.448589 0.08934426 -1.1841124 1.5453645 2.6526637 4.38123 -0.5830366 1.9329985 -0.3622008 -1.5130923 -1.489278 -2.2391891 -0.0679369 -2.7555692 1.3966584 3.3040662 0.8906152 -0.69087833 -0.7190728 1.1481085 -0.60356915 5.3164873 0.7215234 2.7310596 -4.7228074 -1.2162764 -4.616468 -2.264888 -0.2813614 2.1633148 0.86191446	D-alanyl-(R)-lactic acid zwitterion is a zwitterion obtained by transfer of a proton from the carboxylic acid group to the amino group of D-alanyl-(R)-lactic acid. The major species at pH 7.3. It is a tautomer of a D-alanyl-(R)-lactic acid.
3702	-1.300441 5.6117005 -4.949707 -2.656286 1.4148803 -8.094048 -8.354391 3.2317302 -2.6588583 1.8555577 6.5314307 -5.832328 -1.7821463 5.820653 3.9236448 -1.873082 3.6885302 0.19301027 -10.55182 5.8917427 -7.274398 -3.0984974 -0.40410697 -5.913382 0.50985086 -0.6715257 -1.1083755 7.4392986 -3.3676684 -5.253865 -1.9443716 -2.6331124 4.2574105 6.5212717 -0.32783127 4.7540445 1.7277409 3.0828373 -0.40630263 -0.56734425 -3.465218 2.2195141 2.8144326 -3.0347266 -2.5996006 -3.2291358 8.377761 -5.884716 -2.2748377 4.04946 5.4292655 0.63791454 5.8378215 2.6770349 -1.2311695 2.7859385 -5.401135 -3.2323265 -5.819833 -1.6879457 1.922991 0.8674864 -0.18087104 1.8974223 -4.0864725 2.3107898 0.62214553 3.7314482 -1.8258235 3.4983797 1.5861944 2.9880185 -2.1634693 -0.6355724 -2.5033782 -3.3828344 -5.216318 6.4250145 9.598107 10.131672 1.8132275 -4.2553573 -0.35154933 2.9746587 -0.71204406 -3.2937374 -1.4105724 -1.2698501 9.264302 -2.329294 -1.7751048 -5.691991 -2.680447 3.1821532 -1.2263802 2.6917717 1.1684531 -1.7050986 -7.1660724 1.8534338 -1.6213033 -3.7325244 -6.9229703 -0.14811769 5.163604 0.45987713 -0.82219833 -5.219362 0.035564855 3.506322 -5.0502286 -3.2395568 -2.418272 -3.3335361 6.705331 -3.5594769 4.5935044 3.3715513 -0.5070034 7.6047893 2.2017024 -3.3849435 -5.076875 -2.761391 7.9654975 -5.4131155 8.464242 3.701316 -0.40093082 3.6552098 5.68751 -0.9548528 -8.173091 6.061655 7.063026 2.6619694 0.034962654 -4.9122868 2.0896802 6.353742 -2.4172506 -1.2900182 0.29356724 1.6624892 9.21388 -5.038061 -5.0089 5.773663 -6.6870713 0.7839085 9.221915 -6.182467 -6.5705795 0.20468208 -1.6852256 -0.7555709 5.4711647 -1.2033789 0.18313389 -6.492164 -1.8949058 -2.0547447 -6.8112373 -0.978695 3.9593592 -6.0821457 11.933338 4.694099 -5.902046 -4.311512 -0.15780714 -1.0682262 7.4319935 -0.53745687 3.0950742 -2.8459587 3.9258451 1.6780615 -5.1479063 -0.23145384 6.3193774 2.3822823 -4.9933624 -2.069435 4.2094917 1.6659162 -6.6484776 4.186164 -1.0094345 1.0138808 9.446215 -0.5051087 1.3384516 -0.7766681 -5.3858185 -3.2944417 4.489447 -1.060691 -0.55328685 -1.035874 1.5047227 -11.681136 3.8169527 4.6651196 1.397464 3.1844506 0.6568184 -1.1162124 5.945388 4.413764 -3.0091248 7.276398 2.1542854 2.2915645 5.6348314 2.4749947 -1.9905577 0.9995072 -4.593379 -1.7561036 3.857496 -9.171904 -7.371647 -3.3431482 -5.328727 -1.7892715 5.0249047 -4.6253524 2.4451954 -2.0923908 3.0817437 10.461957 1.8693398 -0.42793778 -2.1374414 2.3324594 -1.068726 1.7603838 -1.0789791 0.33801275 0.7121186 -7.305647 -4.765413 2.1831248 -4.1824284 -2.5337873 7.738375 0.6301375 -5.2097692 -0.009137824 2.4663713 7.396892 6.0598907 -0.1998882 -6.9039364 0.08405519 4.8193164 -3.3930044 1.6826552 -6.574543 -0.5219481 -2.6445084 -4.290031 3.6625876 -6.727843 -3.3495169 -2.2009666 2.6880682 2.1952057 4.737965 2.2350373 -3.6343732 1.7837132 10.230639 11.004137 -7.5600815 2.0061357 4.5848894 -1.5528927 -0.9460957 -10.256618 -7.1059246 -4.483007 7.5428853 5.247842 -5.0474734 4.4996886 -0.71255165 5.349002 -1.1162375 4.5409346 -0.9595753 7.2469797 -4.6966453 2.2417202 -4.954633 1.6764442 1.9277608 2.2825198 4.312356	Indapamide is a sulfonamide formed by condensation of the carboxylic group of 4-chloro-3-sulfamoylbenzoic acid with the amino group of 2-methyl-2,3-dihydro-1H-indol-1-amine. It has a role as an antihypertensive agent and a diuretic. It is a member of indoles, an organochlorine compound and a sulfonamide. It derives from a benzamide.
52921669	-3.6417415 8.872155 5.4275117 -0.71228397 0.7687912 -25.33184 2.8865874 -0.7860814 15.269951 5.729506 -0.7721553 -6.820405 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050888 -18.814167 -14.158139 -6.5003915 -10.976693 2.8165488 3.4184933 7.470147 2.0028827 -7.3593216 3.0551584 -2.343244 4.1032004 11.104004 21.169403 0.1931395 -6.7915707 12.531483 3.3900175 0.27957845 -14.058363 4.786517 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463825 26.483076 8.889223 -3.8604295 12.765242 1.8578576 18.888317 0.1369295 -4.987327 12.330558 -4.5839424 -3.1429791 5.678321 -9.356169 1.5735581 6.6827927 -7.7801876 -0.21585438 5.5155535 5.3411765 -1.6555718 -9.70321 1.2744743 6.075592 -12.320816 5.2357106 0.20912457 -8.515176 -20.865133 13.982515 -1.1725874 2.4864695 -11.0483675 -9.360183 -7.04356 3.5319602 6.787879 -2.5859206 11.884124 3.455969 9.9400625 -4.138721 -1.2194475 -0.50835365 -0.63993907 4.344227 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.5699635 11.990113 -0.7918539 -17.53771 -0.68950176 11.661287 5.105915 -1.494349 2.9004593 2.5177484 5.787434 -9.335434 7.8587837 5.4459906 -2.9877646 18.299046 -12.398084 -5.5613604 6.624629 12.825767 10.485679 11.83239 4.1723437 -14.823813 -4.6576195 8.071709 -23.878445 19.86718 10.223584 -15.570823 10.235924 -0.11029601 5.890707 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.3642783 19.973495 17.067009 -10.59051 0.04394277 5.359038 5.687135 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.1148357 -12.438609 5.012711 0.21614589 7.2066507 23.361748 12.585994 24.862486 -5.5214972 -22.964384 1.2551533 -11.084052 -1.0843719 7.4346123 -3.4042695 35.31741 9.362167 -13.594613 -0.10320922 9.814903 14.101135 10.698382 -3.1319087 -4.1172023 0.97272027 16.554815 16.061743 -3.8279228 -2.1670516 -13.540986 2.791122 -12.452091 0.3119548 1.3533101 -4.830395 4.324677 -10.554864 4.408814 -1.2951686 8.643358 6.6898656 2.9924603 8.533209 0.7398002 9.830165 2.3937423 1.5452788 2.6700695 2.857987 1.4173589 -1.901789 6.8841615 16.625664 6.6409173 -1.3276875 -2.8442118 0.7935834 -0.20725226 10.266161 2.808643 -2.8236961 -9.599147 -4.775314 -6.601723 10.438602 -3.0960479 0.46708816 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474765 12.499078 -5.117874 -12.32497 -11.976736 3.8907154 5.687753 5.947919 0.2658198 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.57032 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291197 -2.8568513 10.682805 3.3170166 1.9003754 -8.680937 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934264 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.452838 -1.2123084 2.318442 -5.2441087 9.2020035 6.911906 12.634853 -2.5598238 1.4023807 1.0362087 1.3544114 1.3557962 19.317888 18.253464 -1.7847242 -8.603496 9.173966 8.298862 0.62770593 -3.561143 2.8585975 0.028368935 12.695849 -11.488305 -7.4234767 -4.9910636 15.461267 4.7435975 6.320052 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911391 -4.5876775 10.7449255 5.0460625	Alpha-D-Galp-(1->4)-beta-D-GalpNAc-(1->4)-D-Galp is an amino trisaccharide consisting of an alpha-Gal residue at the non-reducing end linked (1->4) to a beta-GalNAc residue which is in turn linked (1->4) to alpha-Gal. It is an amino trisaccharide and a galactosamine oligosaccharide.
137849	0.1373307 0.2850628 -1.0168648 0.41069347 -1.0574889 0.64536697 -0.79261374 -0.11999413 -0.4451774 0.73830277 0.5663231 -0.5277981 0.94163954 0.15486935 -0.1307766 -0.9957884 0.7697828 0.19610524 -1.842357 0.5403842 0.30502355 0.21329391 -0.59805083 -0.32295254 -0.77364075 -0.16899994 -0.51804155 0.69899684 -0.70356363 -1.8991008 -0.3700028 0.12086637 -0.309722 1.4512135 1.0401782 -0.26668736 -0.33784315 0.6009545 0.86520624 -0.45475578 -0.13757464 0.055543594 0.19940658 -0.40743735 -1.0170249 -0.19680454 0.6459819 -0.43438977 -0.7559093 -0.32234022 1.1033139 0.13823761 0.2137789 0.8142057 -0.18986659 0.41572893 0.037534438 -0.49421865 -0.175605 -0.517817 0.06537031 -0.32342738 0.085576676 1.3147087 -0.6039053 0.514482 0.5789599 -0.13091983 -0.13790703 0.44294408 0.4027636 0.46859756 -0.8505668 0.06025888 -0.6659864 0.023999825 -0.5589618 -0.0064062923 0.62796515 1.244028 -0.003499642 -0.21163018 -0.29798153 2.3280287 -0.73398626 -0.50235707 0.4133496 -0.2949818 1.1541018 -0.2756731 -0.21680003 -0.6353246 -0.3455816 0.21344152 -0.21910074 0.3653695 0.868955 -0.61194956 -0.15963557 0.44273785 0.3444695 0.12538886 -0.29480237 0.34494764 -0.4966129 0.44654542 0.43437624 -0.506341 -0.58108723 1.016541 -0.7960744 0.33557975 -0.44499648 -0.74299574 -0.26749587 0.6109704 -0.22023255 0.26779857 0.24499929 0.6371457 0.0152056515 -0.609586 0.0980831 -0.23877099 0.3369558 -0.47726193 1.0033946 0.56849134 0.48984155 0.92345375 0.7318336 -1.0514407 -0.45639107 -0.07369343 -0.031834945 -0.63004196 0.3695432 -0.1485751 0.56368524 0.43711856 0.13256781 0.22180685 0.9425325 -0.0491082 0.87347144 -0.5265783 -1.4738913 0.99067307 -0.6568625 -0.5542278 -0.05931975 -0.73533094 -0.04232051 0.17949654 0.5373409 0.01625996 -0.5901679 0.75893337 0.0238806 0.34083998 -0.028717048 0.1886889 -0.40762112 0.43279746 0.07809256 -0.78907347 0.8136049 0.8441571 -0.5882941 -0.21500866 -0.06348503 0.62199235 0.38645718 -0.39537597 0.5526451 -0.3552214 1.0841975 0.09715674 -0.7272061 -0.5838885 0.06386876 0.5486032 0.171693 -0.019143453 0.02815409 0.8281064 -1.1298826 0.4940607 0.3854634 0.33505177 1.5085276 0.650439 -0.07342087 -0.53996515 0.3028736 -0.041986644 0.19903791 0.4332026 1.1438656 -0.2015726 0.06182699 -0.29712418 0.5592997 0.29314426 0.119061954 -0.120603345 -0.28660625 -0.28703457 0.47061265 0.09386721 -0.31250829 1.0605935 0.45074624 -0.106932 1.1272101 0.44634998 -0.4756766 0.8801458 0.4779971 0.5946276 0.24610475 -0.5754746 -0.055196717 -0.3047791 -0.75542164 0.38793302 0.013607211 -0.9137078 -0.28488582 0.6901184 0.096107855 1.1731445 -0.1834536 -0.10435349 0.19451866 0.63681793 -0.2827005 0.27254203 -0.07815331 -0.58723783 0.50857645 -0.96373975 -0.05303736 0.09867166 -1.0037527 -0.42086 1.0661744 -0.2830639 -0.8592839 0.13147636 -0.08611219 -0.110307746 1.0190445 0.5789929 0.33292958 0.4606288 0.44818425 -0.52242094 -0.044558622 -0.8724588 0.010432363 0.26052397 -1.0001241 -0.37667766 0.22010776 -0.6101978 0.48568797 0.17492896 0.6916108 -0.5604933 -0.22477812 -0.10060344 0.24515672 1.527072 0.7511231 -0.830318 0.1710621 1.468383 0.39149565 -0.5528331 -0.8506075 -0.8582173 -1.0660073 0.16498563 1.033039 0.13499397 -0.39168552 -0.14834891 0.30423868 0.55246955 0.9510329 0.27678478 1.227018 -0.24324664 0.44679308 -0.5424326 0.003167741 0.75606275 0.20824066 0.23278715	Acetyl is an organic radical derived from acetaldehyde. It has a role as a human xenobiotic metabolite. It derives from an acetaldehyde.
91972245	5.076524 17.131826 4.6880255 -3.0514894 4.1673026 -25.190645 -3.7991996 11.598434 12.769788 8.320777 8.175288 -12.502176 -6.2226777 10.563126 5.3920145 -7.154191 4.3702636 -2.9505079 -28.779753 10.937277 -14.083361 -15.056975 -17.771545 -8.002402 -13.91489 4.175166 -1.1372706 11.912054 -2.0495684 -13.11385 0.36053607 -1.526802 3.552095 9.57577 19.79163 0.6663662 -0.04762946 15.126521 3.3679843 -0.1816929 -13.599371 3.4470856 -2.5951436 -4.4856963 -11.582546 0.7830186 3.5716975 2.7881796 -1.5807083 10.61749 16.37608 -4.2685537 11.792115 7.946718 16.592016 -4.2492266 -2.6279194 -1.4717624 -9.838202 -6.55096 4.2775292 -8.965018 3.5364065 7.9751353 -6.1014347 0.31017426 5.3945265 2.1170518 5.160053 -2.1444852 1.9951392 4.9874096 -14.910441 4.805228 -2.2668629 -0.9415442 -18.022175 11.506458 2.277314 5.4625134 -6.1416097 -10.389083 -1.9121839 4.6408763 0.51121706 -0.04629127 12.595311 7.24037 10.107353 -8.548972 -3.2713892 -1.1566598 3.377345 0.19044791 -6.771846 -1.9518751 13.231442 -1.3072238 2.758627 -2.610073 8.327369 2.2927654 -15.1744 -0.890587 2.1718564 -0.15690254 4.7936993 -3.890936 5.2399964 12.759763 -11.188391 1.8985226 -3.9162166 -3.2151473 17.650595 -2.8874419 -1.6146088 0.82562256 16.502998 9.576747 17.449667 -1.9653754 -22.432606 -2.0922294 10.526329 -21.470922 25.33481 12.860913 -4.8235188 14.054633 6.12937 2.5899951 -15.186641 16.751068 26.498226 4.64543 9.484145 -2.365879 21.04827 15.349531 -0.85610086 -3.1033173 3.2919698 10.709936 25.000431 -12.989756 -4.8544593 23.171764 -18.420372 2.4378374 14.305851 3.33567 -21.742773 -1.231728 -2.5670414 6.445456 20.332268 16.439093 20.662807 -6.9646645 -15.532842 1.9450555 -17.19073 -6.061288 6.666347 -12.103057 30.590593 9.596685 -13.017128 -0.00068198144 8.63724 7.8681893 11.956272 -6.125768 -0.2877099 -2.7753232 15.137079 7.02849 4.988943 -0.89308 -4.443081 1.626302 -7.2187023 -4.486534 8.661893 -3.171401 -0.34380767 -4.8167367 1.6339597 -2.8795805 14.588362 9.008832 1.251523 1.958803 -6.193461 4.40609 0.67232794 -3.0024776 -2.5310824 -0.9647274 -5.4669685 -6.762166 9.498897 16.697218 6.798508 2.674892 1.2588547 -3.6408572 8.544963 13.008615 1.6757632 0.48695236 -4.0246615 3.6611743 -3.8960319 9.4143305 -0.6255617 3.9749937 9.692541 -4.185887 -2.9176693 -12.020382 -7.241972 7.6338186 -11.248995 -11.619346 -5.5246296 -2.917885 3.556505 -2.2550902 -0.30464366 8.608143 -0.551601 -2.253091 -0.8196918 2.1304765 17.546448 -3.5146952 -7.044078 -5.243999 1.516093 -5.5546885 -4.529085 -3.7383513 11.239316 -1.0484662 2.4380875 -5.7931314 -2.2203276 -3.550539 8.281208 6.196436 0.8780751 1.4091573 3.4667122 11.577518 0.014919877 -19.557114 -7.524326 -2.8196142 -4.268662 -6.8807945 2.5037296 0.22488087 4.1041555 -4.2706914 1.9541284 3.264605 5.53904 -1.9768924 -0.25478435 6.261501 10.572792 -1.3204569 20.444971 9.962115 3.1899161 -12.163759 1.9271008 5.4063797 3.4143474 -7.8666368 -4.2198086 -1.728148 9.653773 -11.600509 -1.3587239 -10.374342 7.6326413 -3.291942 11.263857 -1.2826314 15.174465 -5.479147 4.87739 -13.157688 -4.692369 1.8208168 5.0214763 6.8634005	2''-O-glutaryl-ADP-D-ribose(3-) is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-glutaryl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-glutaryl-ADP-D-ribose.
25116871	-0.40165535 11.115033 4.7718124 -10.628186 3.280395 -18.5835 -6.3917775 6.6421714 -2.8914528 5.2472386 8.570076 -15.328736 -2.9686291 4.796441 2.0086348 -5.77298 0.24941225 1.6424581 -24.745365 6.9972124 -12.493618 -12.928771 -4.846497 -19.913788 -7.2719088 9.948826 2.222704 13.384089 -7.0865765 -11.360998 2.6963599 -7.049059 1.3111244 12.119928 14.157588 9.156676 -6.956636 19.32362 -2.6856139 8.27265 -9.418069 -7.3128133 -0.84799445 -4.202515 -12.08994 -2.4692028 0.22695199 5.4728026 -1.7359488 18.818554 13.46602 3.5257335 11.300675 6.7998714 11.637674 -6.2697387 0.8804827 1.5922858 -3.033329 -4.568013 -1.9453468 -15.738584 3.339576 16.552673 3.5386868 0.30956015 1.5901093 -0.79553205 1.3014624 -3.2598526 0.076854914 2.6747334 -9.300096 9.33343 -4.381152 -2.9961896 -10.816331 13.161013 2.19798 6.6009326 -11.2171135 -8.35373 -0.6012806 7.7569766 5.1440444 -3.5838847 9.214065 4.4928813 20.224182 -7.723143 1.2367606 2.30431 5.2382727 0.26189914 3.2156029 -0.88042617 5.0637107 2.1889114 1.681399 6.9154706 9.092545 3.993638 -13.476815 -4.0206447 -1.8420632 6.347409 0.33441314 1.443013 4.3697734 12.081219 -9.803081 3.5690238 -9.678911 -4.0359054 11.497631 -7.690415 -2.1825645 7.2828193 11.163836 14.850527 16.389204 6.23097 -16.455505 -2.232073 9.949108 -25.580706 16.194515 18.882778 -5.1653886 9.978588 14.1537 -2.3759253 -12.038358 12.114342 19.5891 -0.16622913 4.0496774 -0.21203125 22.956282 5.173336 -12.170631 0.7877706 3.0047126 8.828967 26.27433 -22.718756 -8.562447 17.872522 -16.562391 4.554705 12.260826 -0.8175826 -16.467985 6.3145833 -6.465919 7.3860474 16.047438 15.522082 24.971012 -6.502778 -19.813217 2.268525 -10.465368 -10.746581 14.290534 -0.56542647 24.315388 12.798738 -9.939214 7.3228364 7.8409734 15.397837 4.4197407 -2.2684555 -3.4263566 -2.2621508 23.707422 12.904148 -18.880753 -17.606129 0.21824548 1.8076789 -13.108673 2.4578629 11.128107 3.153264 -2.3004906 -2.0444965 7.1178813 10.047006 9.19094 14.472571 -2.4070604 -0.45389968 -1.7718241 4.3091073 2.1540117 8.478989 6.287664 0.7101181 -6.4249167 -4.3042502 7.2580333 10.374318 5.126955 -8.355745 -2.0065298 1.292901 3.2712998 5.3726096 -2.2227926 -0.26559743 2.493542 -9.725572 -1.3382528 5.736644 -11.195509 0.9743329 12.114788 -8.980905 -2.7799776 1.0978249 -7.933758 8.422162 -23.483854 -1.821758 -6.519037 1.6344341 -6.3558884 9.045509 0.68819296 6.838723 -5.5285616 -5.5559106 0.23549137 -0.5177232 15.516672 1.431899 -10.47738 -1.3691803 -1.6435015 -6.296967 2.7543616 -4.496632 10.251018 3.5896397 3.5011322 -6.9531074 -6.724845 8.56639 8.419695 3.786499 -0.9766938 5.919037 2.4915898 -0.47791374 8.268687 -16.01049 -10.018014 -4.482554 -0.90140855 -10.526756 -1.9709276 -2.8215566 4.3422866 -2.3035154 3.5023599 -3.428449 13.4125395 -3.8792167 -3.8857079 -4.546177 0.17880347 5.0319796 14.957309 16.852371 -3.735694 -5.5287385 10.893269 -0.48038286 -7.6954165 -5.956451 -4.5714164 1.6848248 18.554214 -0.6475183 0.42434603 -2.0617123 15.706062 7.0850205 12.219389 0.9178514 19.602127 -4.537117 5.7790856 -16.627447 3.6520486 -1.6500133 9.570523 10.429732	1-O-(alpha-D-galactopyranosyl)-N-[6-(4-methoxyphenyl)hexanoyl]phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-methoxyphenyl)hexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
70678655	-3.7380304 9.219325 2.491892 1.655466 1.722611 -30.423763 2.530654 0.2153701 16.528402 5.488827 1.9116467 -8.79407 -13.895985 12.824918 10.2395115 -5.343665 4.9064417 -10.233174 -35.645195 16.352074 -11.456516 -19.443192 -12.6188 -6.6060987 -12.195717 1.809123 0.37063614 9.300572 -1.6323117 -6.5899997 0.2926398 -1.0337138 2.7897093 13.917221 21.417282 1.3267772 -7.623471 14.960235 0.5637628 -2.7228127 -14.612527 5.7391205 -1.0566481 3.4814694 -6.150446 -0.38771576 1.7210473 4.676324 -2.4261754 28.59379 8.440757 -1.0561836 15.099819 3.3190064 17.497435 4.2130394 -9.508818 12.763521 -6.0516396 -3.4683843 7.2568355 -9.179229 -0.7833246 7.299446 -11.16993 0.021207593 5.726304 5.923135 0.91329914 -9.318281 3.1555078 2.6283498 -9.991807 6.320211 0.36655378 -10.129411 -23.826958 18.826565 2.0144062 7.793734 -8.224861 -10.187215 -6.3352685 5.1701713 4.762759 -3.220736 6.558707 4.221484 10.515678 -4.553447 -1.7290037 -2.0985205 -3.6338537 4.3713036 -1.5331645 -5.424099 15.744044 0.17939106 1.0054287 -2.929075 6.5174546 -0.4192092 -19.246202 2.092989 12.620697 5.8800025 -1.8629972 -1.2063761 2.9209082 4.792597 -15.495221 8.070303 7.108649 -4.207742 17.74804 -9.478926 -3.8358233 7.526414 11.314427 13.54297 14.613564 3.6553745 -16.525965 -9.596381 9.6152115 -24.720697 23.122313 7.332404 -15.949326 10.503218 0.5829779 1.8079082 -13.010865 21.06728 26.07564 5.7229085 11.640372 -5.7896667 15.871865 17.480343 -11.901267 -0.15140538 3.6108541 1.8528436 30.504961 -5.731606 -12.397405 20.320187 -14.009008 1.5181024 14.318045 1.4170883 -6.737617 1.0510044 -0.76369715 9.442017 22.654436 9.434685 23.459583 -4.582931 -20.889162 2.4831915 -12.760424 3.305496 6.422507 -3.7295887 35.951435 8.6238365 -14.694314 -2.6812727 14.59331 15.983302 10.853248 -2.7231607 -4.4127345 3.9050815 17.349924 16.406277 -2.7692945 -1.1354953 -14.61888 8.453911 -13.822813 -0.15481985 2.8965156 -1.7739221 4.7006836 -9.754211 4.648056 -1.7363034 9.4916935 9.650992 6.345216 10.979339 2.0816238 5.408379 5.106074 1.8877256 0.7298264 1.3495531 -1.7645226 -6.4136224 10.7901125 18.246927 9.066329 2.3993397 -4.4921317 0.978446 0.16327146 12.867493 0.12160382 -3.7358155 -11.700047 -4.141235 -5.245032 10.413251 -0.4442835 -1.8310368 2.9397452 -9.101818 -6.44411 -3.1062016 -3.2027178 11.983276 -3.9370885 -15.589922 -12.562027 5.6762857 8.86821 5.7117453 1.5163586 7.8345666 5.277746 4.0783587 -4.188596 0.92744243 17.153069 -0.54777026 -20.722364 -9.032687 -5.405868 -3.80872 -2.08291 -0.19664729 8.762337 4.0309753 6.3986797 -12.41156 -4.283636 -5.264813 2.9340382 6.2120113 -6.877482 8.179265 5.470682 11.271232 -0.40331158 -19.25564 -8.192165 5.1411448 -8.608931 -6.880656 5.0216894 -0.27552688 2.161154 -8.073375 8.832223 6.823744 9.467118 1.9600136 1.4717798 -2.0293841 0.49254608 4.2388463 22.116526 16.52706 -1.2257764 -10.085202 11.654104 5.1783066 -1.5483478 -6.5199966 0.7016174 4.8230786 16.05496 -14.001709 -4.036181 -7.4307227 18.772196 5.852354 8.091075 -10.923781 24.046564 -3.4049673 3.9263525 -17.016623 -4.359942 -5.8310776 12.588633 5.4597425	Alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-Glcp6S is a linear trisaccharide derivative that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and 6-sulfated D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.
82395	0.7185407 2.72767 0.1484048 -1.3683703 -1.4250216 -1.8467495 -1.5470768 1.7766018 -1.75789 2.6676922 2.971435 -1.6039239 1.598567 0.26229656 -0.6120908 -1.9672278 2.4956145 1.5326139 -3.8738286 0.7535204 -0.7175007 -0.80365235 -0.37622404 -1.8496382 -1.9390302 -0.025072038 0.42613417 3.3653433 -1.8172696 -2.7464478 -0.4499734 -1.9105344 -0.8933576 2.4438982 3.4239511 2.1357846 0.0700394 2.9152708 0.49211437 2.0088444 -0.38744712 -0.59998983 -0.15799291 -1.6161869 -2.8128648 0.81582 0.4134333 0.65274453 -1.0420645 1.7684013 2.669796 0.4121193 1.7609744 1.4932146 1.2013842 -0.804148 -0.5363184 -1.3825425 -0.9774753 -0.28723308 -0.3557119 -2.0834293 -0.008520767 3.5021858 -0.2668935 1.3890326 1.0285575 0.02674416 2.9209247 -0.681175 0.55684346 0.8770838 -2.217251 1.325964 -0.90387535 0.028650194 -2.1161945 2.0046039 0.6928912 1.5587488 -2.2030776 -0.99010277 -0.102413565 1.8599496 0.35937625 -0.14335255 0.22825375 1.1245003 3.0212386 -1.905057 0.16830921 2.1676562 1.5726979 1.1355246 -0.26837286 -0.19831555 1.623414 -0.56715393 1.8088607 -0.33594042 0.7784163 -0.024713993 -1.5918152 -0.99196047 -3.039509 0.59714234 0.30208558 -1.4456856 0.36770445 2.2328615 -1.7056137 -0.719024 -3.695933 -0.4717639 -0.7201016 0.8246096 -0.352005 1.6819708 1.0244328 1.9870942 2.5854132 0.15880746 -0.09326815 -1.0162247 1.3776686 -4.623592 3.11262 2.8856897 0.46068388 2.413931 3.4281173 -0.77289337 -2.1954217 2.213299 2.3346102 0.18904103 0.6968975 1.0518373 4.398063 2.2055306 -1.2406309 0.3302433 -1.0451188 1.6072279 2.8387885 -4.499837 -0.97221303 2.4872513 -2.7153277 0.73097014 0.4372528 0.24875017 -3.5391026 0.22014776 -0.15507454 0.6353485 2.3161376 2.4085982 4.978538 -1.5417292 -5.1299467 1.7906947 -1.4279538 -1.9152939 1.6681006 -1.0199969 2.508963 3.238405 -3.2791936 1.3349121 1.8105639 3.074707 -0.2544136 1.2257034 -0.846515 -0.6940648 4.1792817 2.0855007 -2.3713665 -2.7252417 1.2326821 -0.07093135 -2.11771 0.8400266 1.7778171 0.4207217 -1.527744 0.7283155 0.36002484 0.91825336 0.9477208 3.9345434 1.0125641 -0.41121548 0.21406706 0.11764321 2.1797776 1.5818033 0.7999304 0.9818163 -2.6361 -0.6723255 1.0203862 1.750699 -0.016391516 -0.15005101 0.55045265 1.2263465 1.0399941 1.6532917 -1.3122207 0.58058584 1.8465422 -2.8887234 1.0090358 -0.79453564 -0.9229106 -1.568678 2.8613997 -0.07244109 -1.0295914 2.7971802 -2.6182768 2.2128904 -4.411194 1.652546 -1.2520804 1.0489572 -1.7772152 0.40709558 1.2029414 0.45058048 -0.89768285 -2.3591495 0.70967144 1.3616016 3.3183725 -1.6358088 -1.384143 -1.3929299 -0.59659994 0.5992062 1.1405226 -0.58531314 -0.071557224 -0.3830176 0.40132076 0.4275594 -1.256728 2.2735918 2.2223678 0.06254929 -0.034798376 -0.40853888 0.80004036 -1.4406762 2.3028984 -1.644533 -0.47958624 -0.6873775 0.928256 -1.7667638 -1.5215873 -2.163111 0.8808456 0.48140484 0.6932783 -0.43473646 2.2074637 -0.4832354 -1.1219577 -1.0295339 1.4816437 1.1417382 1.1758453 2.3602722 -0.40816006 -0.79851747 1.8495151 -0.8899765 -2.8338368 0.47588688 -1.5010743 0.41825593 2.5697572 1.0406165 1.1544197 -2.2356164 2.315463 2.1171227 2.5614088 0.6751492 2.4013987 -0.43983108 0.92849386 -1.019094 0.5948163 0.18735507 0.8004619 1.4946002	Ethyl 4-oxobutanoate is a carboxylic ester obtained by the formal condensation of the carboxy group of succinic semialdehyde with ethanol. It has a role as a metabolite. It is an aldehyde and a carboxylic ester. It derives from a succinic semialdehyde and an ethanol.
50909874	-3.1723623 6.78718 3.1626525 -3.234647 -2.3412726 -12.702372 -1.1580619 -0.68714696 3.8719049 1.5107325 2.0872927 -5.804805 -6.59711 5.9017363 1.4232302 1.0404906 2.0558562 -4.6770115 -17.047422 7.1717205 -6.417942 -9.778478 -4.9521513 -4.230979 -5.2843966 2.7213788 1.1892608 4.5160203 0.8641396 -5.887972 2.8330889 -3.6263216 -0.76125187 5.483782 11.013096 2.1337647 -3.92903 6.7183886 -1.8631124 0.6898859 -6.2999945 0.010657206 -2.4335203 -1.5172366 -2.5351532 -0.15075079 -0.5228569 4.7854786 -0.7438046 12.962427 5.06582 -0.44674563 5.099789 -0.20166342 7.6258783 0.6819654 0.630002 6.692089 -2.5792167 -1.9573336 0.92608637 -6.0525208 3.7875018 5.6979175 -3.405437 -0.44578147 4.459703 2.6260524 -1.5396082 -3.8177404 -0.078606844 4.7038574 -5.7507067 2.2306173 -1.8293184 -2.8916616 -8.307952 6.751352 0.014499903 2.726513 -6.939036 -4.150509 -1.9970084 2.645665 3.9733455 -3.4713635 6.0134892 2.6720946 8.073104 -1.4234116 -1.1129618 -3.158894 -0.6071155 1.3971181 0.9116 1.9607921 2.41748 3.464464 -0.7196162 -1.3593823 6.373693 -0.63484114 -7.1917105 -3.0072365 4.3806744 0.03901905 -2.8948576 4.6396646 0.09902676 1.6731436 -4.64877 -0.5189407 -0.28854525 -2.0127928 7.94877 -5.665908 -4.045704 4.076719 5.4906135 4.5636144 5.2395053 3.497811 -8.08605 -1.529748 2.4678936 -9.733164 9.1410885 7.5654473 -8.040091 3.5655427 0.96788436 3.202141 -7.419853 7.8445697 12.553796 0.9064155 0.92272824 -1.8294506 11.831769 5.5308867 -6.0560036 -0.19526488 1.8647501 3.248728 13.179254 -6.559344 -3.8862915 8.5712 -6.4304852 1.6030397 4.3977594 1.9174759 -8.624188 3.4689395 0.803367 3.0124068 9.94364 5.9796047 11.348734 -3.906161 -9.342385 0.611483 -3.9971461 -2.2795465 2.9113019 -0.16725321 15.908199 2.9123874 -4.1246886 2.699771 3.9585388 8.357933 3.579334 -2.1773682 -3.4882562 0.9945761 9.605858 9.222717 -4.061285 -4.594428 -6.136997 -0.83903015 -7.3207507 2.2221878 2.2315013 -1.945468 2.412648 -2.531396 3.5806768 1.391588 4.566426 5.2937856 1.243421 1.5285404 1.8355713 3.6231933 2.0436451 1.8505479 1.1460483 -0.19095424 1.2554079 1.6206356 4.746957 6.9237127 4.8187804 -0.7476169 -3.040334 -0.12315142 0.48022628 3.0951993 3.707633 -1.9979047 -4.228798 -0.75154376 -3.7887812 4.870475 -1.8874484 1.3811965 4.4236693 -4.4247513 -1.4984572 -0.6228579 0.67209846 6.32547 -4.698868 -4.329872 -5.5853777 3.1875334 -0.066265784 3.628289 1.3764554 1.963832 0.3302554 1.1661602 0.49285567 -2.6994038 5.2868915 1.0728674 -8.869221 -4.04869 -2.2221494 -1.9787741 -0.09029563 -1.9929869 8.457757 2.6684859 -1.6241891 -3.8971987 -1.9213896 -0.09039122 3.9531484 2.9561985 -2.4052901 4.9008226 3.905766 1.3053737 1.4650223 -7.364693 -3.4037008 4.5058165 -3.0182452 -3.123719 1.5995884 -0.0595889 1.4252867 -0.2124998 4.635717 1.311618 6.132714 -2.905206 1.6007551 -0.95114917 -3.1839402 -0.960351 10.336206 10.123694 -1.2627157 -4.9046597 3.2195768 2.82223 -1.005414 -0.7353453 1.0590756 1.6362091 8.5062 -3.6895154 -4.41014 -1.4435221 8.240798 3.058845 2.6131554 -3.727027 11.505847 -5.754553 0.38364252 -10.246277 -3.3868964 -2.2008207 4.6703205 2.9737813	Alpha-L-Rhap-(1->4)-D-ribitol is an alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 4-position. It has a role as a hapten. It derives from a ribitol.
34312	-0.29152784 6.429211 -3.4431074 -1.9362622 -0.13148923 -6.99563 -7.6310725 2.6548536 -3.836417 2.6179426 3.4790022 -5.1829076 0.6678027 4.7260733 1.4932835 -2.3536787 3.2111125 1.7664375 -6.2099924 3.358821 -3.224043 -0.39861006 -1.2904931 -4.7269993 0.9026374 -0.4811735 -0.8700427 6.4593406 -2.4877467 -5.0083427 -2.1077962 -1.2314738 2.352899 2.4401407 -0.64962006 2.9085543 1.6772908 1.7891463 -0.82096636 1.0290166 -2.3629744 2.6166348 3.9031827 -3.2422056 -2.7823858 -2.956921 5.315643 -3.5133238 -0.9076535 -0.2953045 4.710385 -0.38236082 2.3063827 1.6562182 -3.8986485 -0.20028895 -2.9954832 -5.06231 -4.3213363 -0.738938 0.13681191 1.6251034 -1.6453767 0.6100445 -1.971801 2.8542588 -1.1514 1.9371152 -3.1630201 3.6661432 1.3627207 2.828258 -0.84618664 -0.4422469 -0.37694633 -3.0597768 -2.8798413 4.374465 6.3062882 7.904979 2.5174465 -3.5981479 0.39263344 2.3847442 -1.6182224 -2.0868623 1.5637835 -2.8800187 6.2092705 -2.6656723 -1.4569314 -4.7684026 -1.5358945 1.3239756 -0.8014339 2.2481437 -1.7010962 -0.96844536 -6.1262145 0.43345004 -2.8471482 -4.167 -4.5153217 -0.9023589 3.233049 0.80755365 0.4173776 -4.409363 0.4633042 1.7792053 -1.0729461 -3.598051 -3.1219802 -2.312555 6.89662 -3.5910878 3.9419215 1.4561898 0.9447311 4.918091 0.50763714 -1.4693153 -4.291555 -0.31845242 6.6002445 -6.0513616 4.7567697 4.805657 1.4053566 2.2029343 5.312121 -0.4532185 -6.5332336 1.8179942 6.56461 3.317213 -1.185753 -2.892861 0.39592302 5.2836046 -1.9919673 -0.18006845 1.0408386 3.3450181 8.270092 -3.956612 -3.1020668 2.1396928 -4.8872643 1.5070671 8.700412 -5.6071935 -9.122967 0.31890774 -1.7708251 -0.9026461 2.6554718 -0.7672559 0.15639001 -5.909788 -1.1409489 -0.5265768 -4.9207854 -3.0857189 2.9112437 -3.0207732 9.198831 3.1125467 -3.0466802 -4.4057474 -2.2905 -2.015121 6.621891 -0.40087658 3.9390173 -3.8586583 2.5968008 1.3466122 -5.252888 0.84567904 7.1164017 -0.070800215 -5.2127166 -2.578168 2.8607419 -0.028164133 -6.451302 3.3846002 -2.248673 0.4813164 7.302217 -2.226082 0.6505377 -1.7378182 -6.124732 -1.142406 3.8817096 -0.15421396 -0.32959127 0.114637114 1.6693163 -9.60745 0.7856462 2.0186028 1.2822769 1.8585688 1.8297246 -2.480623 5.6030574 2.9831626 0.20310235 7.274339 1.3711209 1.8924035 4.677746 0.94961864 -1.8355031 1.1727055 -2.046085 -2.4897332 3.5316255 -8.493788 -5.0103908 -3.4050536 -6.5569243 -0.22252905 5.3730288 -4.094822 0.4677896 -2.7397647 2.7692118 7.350417 2.549351 -1.2980101 -1.891719 0.8290517 -1.8853563 0.12174684 1.2673525 -1.8339922 0.022116639 -6.5514283 -6.366063 1.427739 -2.4464889 -4.2141056 4.2193727 1.3313941 -3.8776007 1.3641924 3.8837283 6.8948865 3.160841 -1.2456026 -3.3614018 0.7688186 4.338696 -3.8488722 0.42117593 -6.360734 -0.6890927 -3.284501 -5.5977635 2.8003602 -5.9982915 -1.3817201 -1.7637379 1.7387553 0.50730515 3.2321243 1.1966702 -1.5128615 1.6062945 8.727223 8.162712 -3.7491329 2.7656732 4.209789 -2.257411 -1.9509299 -7.724201 -7.068999 -4.575196 4.554067 2.342772 -3.8705504 3.2648811 -0.33059105 4.050604 -0.87964046 1.6641018 0.82528466 6.8329735 -2.4633975 2.183084 -4.4803743 2.5437922 0.5018106 1.7697858 4.974279	Oxcarbazepine is a dibenzoazepine derivative, having a carbamoyl group at the ring nitrogen, substituted with an oxo group at C-4 of the azepeine ring which is also hydrogenated at C-4 and C-5. It is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. It has a role as an anticonvulsant and a drug allergen. It is a dibenzoazepine and a cyclic ketone. It contains a carbamoyl group.
444795	6.343146 4.898905 -0.3661703 -5.828511 -6.033814 -3.793765 -7.216715 0.6341066 -5.4696016 6.9329786 13.878617 -6.827358 6.042466 7.9178066 4.360833 -4.926943 8.5900135 -1.1143558 -9.112513 3.3189838 -0.7993852 -6.789884 -3.696443 -6.420168 -7.065987 1.0839523 6.060976 15.683384 -2.6924844 -8.568626 -0.8932924 1.3102672 -1.3466501 4.753475 11.400455 4.192339 3.1609786 1.0237374 1.409695 1.7059319 0.014977559 1.4277189 5.0399323 -4.8678694 -0.7328214 3.4171553 0.33715487 -3.0295672 -0.6783338 -1.1366997 7.1359653 -1.1006451 -0.7409862 3.0046625 -0.05515932 3.0073173 -2.3825474 3.5326564 0.7586269 -2.2304735 4.6313705 -1.3723763 -2.2329893 7.562692 -3.1632714 2.4364574 2.3028297 3.3078947 3.7743473 -6.60917 5.4196405 0.639997 -9.795801 -2.927811 -1.9359919 -3.151048 -6.7877083 8.425525 6.3531775 5.6775885 -4.010069 -1.9359914 -1.0599351 8.839975 1.5136116 -3.0846868 -6.2357345 -5.3258724 8.628154 -3.4563217 0.57367367 -1.1054215 3.4368777 3.5156794 -1.4848318 3.0642729 0.5634915 -0.6468204 -4.7615786 0.23839562 4.377455 -8.672398 -5.0214524 -1.0728079 -0.5615458 4.5116396 -3.5473733 -3.8664584 1.2986501 3.1730642 -2.8753502 3.2405314 -7.795622 -7.279454 2.5471675 -5.041888 -2.91886 4.92074 3.861149 9.9019985 4.7058964 -0.35520488 6.1461287 -1.0266603 5.723336 -10.742765 8.211152 3.80119 -2.5423548 6.0173807 1.1169577 -0.8754004 -10.705255 3.264663 6.32174 0.3773487 0.15645024 -0.8979737 12.244526 8.948537 -1.3853587 0.6468892 -0.082171515 4.8389564 3.956373 -14.77672 -7.4074697 5.463594 -2.4271235 -3.2226188 -6.3623824 -1.7025765 -8.137734 4.221476 5.6228113 -4.79695 -1.0149394 5.392761 8.284295 -5.9799056 -5.8566003 5.4548216 -0.5300419 -4.527909 0.13297015 1.0727609 3.787777 8.953355 -4.675152 -1.2243485 -0.034162074 9.039137 -0.6838641 4.69017 -4.3472996 -0.18330434 3.8706486 5.0955467 -2.0853984 -0.17569 1.8510976 -1.2003865 -9.074583 -1.115578 1.0639706 -0.20075285 -8.89809 2.272844 -2.8060725 0.17297432 5.719111 6.2942505 5.598901 -4.041867 5.0807285 3.4770327 9.098837 -4.7536697 4.3362684 3.2475574 3.6635895 2.6588757 1.312617 4.80391 -2.205961 -0.84743893 4.914401 -4.7954197 5.025551 -0.8547944 -0.8382194 3.257418 3.4191494 -2.6825511 6.471047 -2.6049073 1.4003768 -4.968284 1.4740014 2.2325962 3.430055 3.521989 -7.425952 0.8302149 -4.179632 2.3755727 -0.11177954 1.8991933 0.87890446 4.059661 0.18163663 4.173577 0.8641829 -4.960389 1.0710038 -2.5620904 -1.6656623 -4.5097585 -4.6334605 -8.375479 -3.612964 0.55404943 -2.9612226 -1.2392781 -3.2389607 2.6673925 -1.2317266 3.1011076 -4.6500735 1.6258117 2.3148813 2.67139 0.42154822 0.59657156 -0.38258344 -0.8560962 5.6314187 -0.52835953 -0.33948028 -4.8454885 -2.6814153 -3.3921573 -6.7074957 -0.6032572 -5.666509 3.8039873 6.060909 1.187451 4.109799 -1.6419258 -1.9303931 -2.9111955 1.5810475 6.842922 -2.751108 1.1227968 -1.0164233 5.429733 0.24157113 -2.708774 -11.041989 6.5245605 -1.7777263 0.37563053 0.48798072 -0.120048866 -2.6432903 1.0202442 4.6285186 6.1417437 4.160234 1.4972737 2.820359 1.7585068 -3.4592633 -6.1674857 0.426917 1.768889 2.1902964 3.7765772	All-trans-retinoic acid is a retinoic acid in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a keratolytic drug, an antineoplastic agent, an antioxidant, a signalling molecule, a retinoid X receptor agonist, an anti-inflammatory agent, an AP-1 antagonist, a retinoic acid receptor agonist and a human metabolite. It is a conjugate acid of an all-trans-retinoate.
126961080	3.049686 15.416687 -2.4011424 -5.8296294 -1.9903128 -8.800444 -11.68901 6.985331 -0.3236296 5.0650883 12.849587 -14.669952 -2.0262322 15.335984 1.9375653 -5.0423403 1.556089 0.70741105 -19.459171 5.623885 -9.37545 -7.9860353 -5.1802106 -6.6840615 -7.5014086 3.0825932 -1.1093042 7.400117 -4.630731 -10.691309 0.6272719 -1.5355046 1.3576076 9.748314 7.2308517 7.8354864 0.04277851 5.106082 -2.6702056 -0.72738063 -4.1393294 1.1870321 -2.3338356 -6.6121078 -5.2029495 3.8156252 8.985605 -1.7823664 -0.9232472 3.3781638 11.000389 -0.790078 5.1436586 7.1287117 3.0358257 -1.6011446 0.21655399 -4.566096 -7.6722417 -3.9210107 -0.07418035 -6.4116664 3.150413 4.5925694 -2.669862 -2.7149203 3.8960195 3.7092848 -2.8737004 3.075576 3.6251152 2.8625324 -8.052513 -2.4476216 -5.5258307 1.425676 -7.0270033 7.334355 9.08143 8.399248 -1.1121645 -8.923414 2.964837 2.0609443 -2.3348768 -1.4692329 5.7779956 5.796498 11.066652 -5.663122 -5.30856 -7.085902 1.0215195 -2.6895032 -0.1952799 8.557999 4.0013824 0.44272494 -2.36518 3.9251575 2.0842297 -5.0174937 -9.556867 -3.928816 1.8109986 -5.0972548 0.1687273 2.080466 1.1669933 4.3670692 -6.2301774 -5.908371 -6.83012 -4.2979054 14.1445265 -2.6027865 0.063361086 0.5512225 6.540139 8.5626335 9.165169 -1.7879225 -16.44587 -0.76663554 8.080259 -6.707646 14.056738 10.989205 -1.8507912 5.490081 7.2438307 2.8795314 -12.603588 2.8329988 15.843192 1.4809166 3.0913935 -1.7823755 11.739136 7.3454485 -3.1138031 -4.684011 -4.3937607 7.6830177 12.436836 -8.641347 -3.2958467 9.754922 -7.952135 0.5932412 9.452084 0.8109623 -19.53865 -0.41734093 -1.2836018 0.62406945 9.01841 7.743407 4.294436 -8.178599 -2.1047502 -0.33323744 -10.605515 -5.380293 7.653969 -7.9889793 13.352183 2.794586 -2.1063845 1.9800785 1.1470563 1.0176739 9.348689 -6.044517 -0.13032305 -1.7658576 10.231732 5.619507 2.7619214 -1.8159953 0.9305703 -2.2371657 -5.4543867 -2.1508842 5.067064 -2.4701197 -1.2002119 5.1863565 3.569773 1.3865021 8.90112 4.6089716 -1.9725026 -2.5937822 -4.513836 0.114979655 -1.4659423 -3.5841155 -3.3264277 -4.174257 0.5834758 -4.9819303 2.6214519 4.6022177 2.9664488 4.5053234 -0.9680453 -3.4578257 11.08074 3.1878653 2.189529 7.0254927 3.9171464 9.712339 1.911048 4.7208266 0.69271576 8.493429 2.3603663 -2.6476493 -0.40101847 -15.655208 -5.945622 0.5649539 -12.217055 -3.2686117 6.0151763 -8.123219 -0.53802 -3.712076 -0.23212084 10.6001005 0.59966356 -3.076274 1.23422 -2.9715655 4.6644225 0.09194205 3.843834 -2.094186 3.4400082 -9.321287 -4.370617 -3.11991 7.6301427 -0.041098345 2.9365482 3.1908998 0.35502115 3.3662624 6.629476 3.8976443 7.210679 3.5463 -3.708788 -0.13967991 3.0651693 -6.895748 -0.5233943 -6.339355 4.4417024 -3.9935403 -5.647079 5.83361 -3.4900053 2.2958727 -1.5619175 0.029861316 3.2074573 1.4585133 3.9295537 2.2064204 0.54847574 3.1808243 16.666735 2.2411785 6.8355675 -4.7251153 0.47823086 0.39479843 0.080125555 -7.2289705 -2.5330825 5.6762533 9.55207 -4.09074 0.6939477 -0.57564723 4.645371 -1.5038388 3.5303695 0.54464597 10.329209 -10.695858 1.531403 -7.3362556 -3.386698 5.872958 0.7701756 3.3831303	8-amino-8-demethylriboflavin 5'-phosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and 3-imido groups of 8-amino-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from an 8-amino-8-demethylriboflavin(1-). It is a conjugate base of an 8-amino-8-demethylriboflavin 5'-phosphate.
91849865	-2.3271275 9.6331835 5.842348 -0.016983446 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.138479 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.5018766 17.737724 0.6898061 -5.2229047 11.170491 -4.5837936 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.9962612 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348856 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058991 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.358305 11.021786 -0.6258317 -16.698606 -0.21127224 12.198044 5.784292 0.05041629 3.8765004 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976499 18.285799 26.465324 6.083322 7.5749354 -4.065649 17.140242 16.221907 -10.916312 0.7550254 5.9930053 4.4381948 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.432088 12.275757 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.7760358 -9.642932 -0.6868724 7.0062685 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962124 14.1577635 13.696691 -2.9476354 -0.7403699 -13.8894005 2.8463154 -12.124667 -0.41905326 1.3232124 -5.3204403 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199406 -1.0915827 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309734 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394156 3.0199468 4.5219154 3.552534 -3.9329987 0.7862262 14.385743 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.5699904 3.8585746 3.9902978 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430035 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.2677956 0.45074916 19.158459 18.623842 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264684 -0.6336343 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Galp is a trisaccharide consisting of two beta-D-glucopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->4) glycosidic bonds. It derives from a beta-cellobiose and a beta-D-galactose.
443979	7.5871944 6.279487 -0.8401219 -3.725463 -3.6962676 -5.560778 -6.9993153 0.11076408 0.6859239 7.726359 6.2345 -4.5628843 -0.5015851 8.46338 0.51162267 0.21310242 10.427376 -0.9863363 -8.062909 7.8279495 -6.2972875 -7.7756453 -7.603324 -2.4489584 -8.783355 0.71977556 0.911858 15.002803 -0.17962886 -5.7471848 2.4084654 0.05514255 -3.1864755 5.667935 11.492644 -1.054718 -0.7690797 7.614654 -2.1810982 1.6668669 -7.2521977 4.46894 10.089569 -0.49568552 -0.43970475 -4.458785 3.0306408 -1.7917397 -3.025854 7.470669 7.9892673 -4.0714417 4.27569 -0.6035081 3.679696 4.787818 0.24997649 4.3697143 -3.624243 1.079952 4.9680767 -8.009128 -3.247728 11.455854 -2.766791 0.5397367 2.3243759 1.9941897 5.5782437 -2.6862578 -5.5355177 2.4761624 -4.15382 0.42123556 3.8836489 -5.575577 -5.7106996 11.460317 4.105838 5.8272624 -4.950805 -2.2164266 -0.66076946 8.037008 3.8012922 -8.01029 4.5572333 -3.151987 14.392258 -6.1925955 4.4655576 -0.5705884 -2.516367 3.8425517 -3.4557343 3.7320113 0.49403384 -0.5413155 -2.0640583 -3.0958352 1.7727002 -9.040216 -9.738278 0.23056513 3.6111522 3.6745741 -5.567143 -10.972916 -7.183308 10.105225 -6.5446124 1.4514782 3.2745895 0.5036079 6.6024256 -4.5260525 0.19040914 2.7280746 6.1330595 6.2709103 3.6527247 1.4766693 -3.0394764 -4.171116 8.20725 -12.974549 11.911993 6.0175605 -2.6612487 9.555917 6.9153285 1.6267871 -11.411729 6.3452635 9.668208 4.582415 6.1050386 3.823784 9.235066 8.140564 -5.550149 1.1392092 -2.0754783 2.8193274 2.6481428 -6.5694995 -4.294857 7.063518 -4.7770677 2.3688898 -2.9336956 -0.23166211 -5.797161 1.5733789 4.533506 -1.065338 7.058461 5.6263156 9.4229765 -3.9548671 -12.068914 1.1564921 -7.3197913 -4.384136 -9.391945 -3.7612615 11.1006155 3.8892632 -8.149193 -0.18512487 1.3642563 5.3731847 2.331498 3.657482 -3.6026752 -2.0320399 1.4908347 9.527555 -2.8877215 1.4528344 0.7061597 6.2853646 -8.056165 0.17166895 5.306422 -1.5668979 -2.5874012 -0.05958561 2.078931 3.2683187 6.8640456 6.8070626 5.0925493 -4.022535 2.8515818 0.18213528 7.2782373 1.742582 1.9007173 5.5643334 1.0886494 -1.1079937 4.5983953 7.432936 5.256687 6.1365104 4.216507 1.6308166 1.0609857 9.104057 -0.9976846 -2.9516582 -2.5570667 -6.4090395 1.883465 4.2114854 -1.5294154 -7.179143 0.04569745 0.8544577 4.156455 -2.8136513 -5.995542 2.5069537 -0.86868304 -4.1556406 -4.201466 1.7641256 -0.6967325 4.513423 1.1864774 -1.0496477 5.0154033 -3.1900396 2.4990587 5.5954127 5.2549195 1.1702896 -2.575387 -5.885622 -5.745787 -1.8155385 -2.5560079 2.7894392 -4.4511137 -2.9387286 0.64594036 4.2694783 -4.0958896 -4.91298 3.0997024 1.5206902 -1.8411695 0.8621341 0.22631533 6.4962564 4.7200146 -4.456201 1.2734773 0.84695274 -5.13961 1.008122 -4.075391 -3.8533087 -5.0333824 -4.578388 -0.8058909 -2.635438 6.140769 0.080889136 -2.2042975 -2.971302 -2.6529396 6.470435 8.119643 -2.7135525 -3.7019682 -4.7777333 -0.12531698 -6.2518115 -9.907259 -4.8269334 -0.15707876 2.6567235 0.6610907 -6.9809494 -7.4377275 -5.286541 7.4090195 3.6330802 3.1605163 -2.3374348 12.953998 -0.48149058 -0.9627585 -12.176248 2.368285 -4.319003 0.5183814 8.306734	Bolandiol dipropionate is a steroid ester resulting from the formal condensation of the carboxy group of propanoic acid with the 3beta and 17beta hydroxy groups of bolandiol. It is a diester, an anabolic androgenic steroid and a steroid ester. It derives from a bolandiol.
24779073	7.843786 13.9456415 4.9566555 -12.3369665 4.677225 -11.786993 -8.5115185 8.251938 -13.170457 10.675202 21.149336 -14.30557 6.60722 1.3817916 0.29761007 -9.36806 2.1757243 12.334727 -24.63783 2.2293801 -7.0257244 -7.3772726 0.33126777 -20.4402 -10.974237 13.260506 0.24755117 22.353632 -12.113205 -14.501728 0.31852973 -11.793611 -6.4371605 9.866884 21.523134 14.1258545 -5.361717 27.684156 -1.8460064 12.333247 -2.942461 -17.10054 -5.205413 -7.4848876 -21.591421 3.7277026 0.70232564 3.8066666 -3.1384401 8.079342 19.128473 7.0042443 15.360992 9.198298 11.5673275 -15.373729 0.46113014 -1.82695 -2.512953 -9.46338 -0.9213522 -21.611752 2.5014036 25.557983 8.595156 3.8809135 2.552884 -3.893663 11.9082985 -11.787936 2.5405722 -1.4780841 -11.691404 10.163197 -2.5715156 5.8430934 -9.603329 14.946245 6.230996 7.2194085 -10.930687 -0.965023 1.6484038 16.36615 3.2959466 -0.8517232 6.454298 6.1584024 25.51508 -14.145614 2.4485035 9.665586 15.926462 -4.985275 -4.6409717 -0.3011487 6.96285 -0.42648125 10.975941 12.44701 11.538347 7.634698 -9.257338 -1.7056406 -21.720692 9.341078 2.513221 -3.2240324 9.890086 21.196976 -12.190157 5.0123887 -22.273746 -5.785162 4.4651585 7.8292074 -9.855956 10.326588 13.30565 17.153265 28.38653 2.7519035 -7.3335366 0.51084626 13.552042 -41.147556 21.761593 28.608902 -1.3942273 21.150757 22.453835 -15.668053 -10.567551 9.092852 17.281803 -3.6035604 9.83606 4.0973425 28.027742 5.875978 -11.094316 2.0299015 2.0266013 8.835273 24.30792 -31.99781 -6.129711 25.043474 -18.54623 0.9323052 5.3833885 -0.32974073 -21.253363 4.021733 -9.259397 8.500038 7.0182076 22.706917 33.21199 -5.0956554 -21.851488 10.505347 -10.999739 -14.2523 19.646189 -0.18040954 9.971602 22.145771 -10.951448 15.468712 10.858224 20.614954 -1.3437622 5.7043157 -3.2258184 0.4433102 32.056393 8.77367 -19.027359 -20.42786 2.132551 5.5012465 -10.700498 -3.0828152 15.403034 7.5077324 -7.908736 1.6319835 8.738763 15.316061 7.3649063 28.530815 -1.1894597 -3.5388389 1.6674122 4.454254 7.09412 12.583515 8.998974 5.127289 -11.574807 -0.86727947 6.555045 4.4605365 8.612941 -9.742449 1.7976217 -3.9525504 4.4092803 2.123574 -10.697088 -0.3180578 10.487282 -18.34927 0.21347798 -2.0408084 -5.568896 -5.048568 20.37289 -6.9609175 -8.141966 16.16386 -13.0979185 7.9135723 -35.724342 4.139692 -14.364405 -1.675758 -9.330634 11.6909075 8.774613 7.3231997 -7.798069 -13.544723 6.162435 1.8491642 25.293575 -3.6595945 -14.576246 -4.766092 -2.5849946 -2.4541883 6.958092 -7.4498744 5.4752088 7.145039 0.5007731 -1.1372037 -6.1715107 19.691502 12.690471 3.1386354 -0.2625079 1.7065523 5.8852906 -6.733396 14.771222 -12.6725445 -15.078029 -10.815364 8.870808 -11.244849 -3.4643736 -11.461521 14.775252 0.92960584 5.8503942 -11.263159 16.433586 -7.0418797 -11.375676 -4.578288 5.590056 4.195417 3.6100242 26.611498 -5.2815256 -7.6389217 15.706341 -9.094162 -8.716257 1.6546435 -10.148411 -0.30572742 17.076685 11.615337 6.3774505 -9.010319 12.154736 10.747766 16.53552 6.4622817 13.071485 -4.0908117 12.333194 -11.272787 3.6019747 4.5285125 6.1323805 9.63808	1-arachidonoyl-2-palmitoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at position 1 and 2 are specified as arachidonoyl and palmitoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (20:4/16:0). It derives from a hexadecanoic acid and an arachidonic acid.
6338	0.23617923 0.9734828 -0.46126667 -0.3523646 -1.3925376 0.7798699 -1.2039449 0.20164093 -1.1572989 0.9054018 1.3205189 0.121179044 0.97069955 0.5201595 0.0069540963 0.2550699 1.6096611 -0.752073 -1.4547035 0.9617343 -1.1826079 -0.05723819 -0.43017983 -0.7187267 -1.4191492 -0.5114429 -0.1816697 1.2810193 0.116990834 -0.68558383 -0.7066002 -0.31154084 0.13311945 1.1724749 1.3349607 0.4578269 0.30222678 0.5936641 0.47383535 0.1877406 -0.43037114 -1.3569312 0.5637447 -0.27210715 -0.10694444 -0.5282544 0.23112714 -1.2951556 -0.64549136 -0.20155108 0.81361187 0.05418533 1.1320822 0.7183941 0.5603475 1.4841881 -0.96331936 0.51799166 -0.22686133 0.06431317 0.1323874 0.13160753 -0.33747584 2.0930223 0.21381307 0.64655143 0.5071828 -0.22553179 1.0397656 -0.5343408 0.8144157 1.1595998 -0.30565313 -0.12741826 -0.30795887 0.23330387 -0.9113171 1.082244 1.2108457 1.2868497 -0.30990702 -0.04383025 0.46751824 0.93420815 0.30099082 -0.476263 -0.8111829 -0.03106114 1.3490206 -0.20670593 -0.49988735 0.5399022 0.5260378 0.7760303 -0.47600806 0.13273384 -0.3788323 -0.6207184 -0.3769973 0.28489244 1.508865 -0.3356718 -0.84180415 -0.3165464 -0.7667432 0.46800792 0.0916508 -0.13366029 0.19866128 0.63037634 0.029222399 -0.86123884 -1.0058795 -0.46399093 -1.5311775 0.06701366 -0.8612546 -0.2644683 0.233054 0.3234735 0.14350538 -0.7256889 0.19718933 -0.28909442 0.15675378 -0.65188026 -0.27274647 -0.39093846 -0.255346 -0.21994737 0.26541895 -1.9567567 -1.7242471 0.84232235 0.6595078 -0.25364384 0.40625945 -0.4156623 1.3208206 -0.14391248 0.14206947 0.050794676 0.36774993 0.30216843 0.75007534 -1.4016192 -0.8729638 1.2127153 -1.1383052 0.011305988 -0.636528 -0.21679698 -0.9692235 0.88583845 1.0427883 -0.25420088 -0.21394336 1.2298214 0.3153854 -0.48082268 0.06694296 0.7172457 -0.13329537 -0.25489888 -0.20955122 -0.21935123 0.9440779 1.0473531 -0.29625022 0.5182724 -0.9593181 -0.025041603 -0.36548448 -0.7383927 0.59241706 -0.5202953 1.0895029 -1.0488429 0.4392281 0.32556614 0.6938646 0.23562726 0.04126957 -0.29866618 1.3217982 -0.07991412 -2.4455578 -0.010207817 0.20290501 -0.012720834 1.6511035 1.1026282 0.20768471 -0.40181252 0.059076745 0.66289157 1.665816 -0.61230296 0.86277103 0.3372444 0.00991419 -0.57343656 1.2544926 0.17614341 -0.71690047 -0.80365276 -0.09650259 -1.0356708 0.3108057 -0.21419387 -0.60636115 1.2427657 0.8434285 -0.72247094 1.3545667 -0.77292466 -0.12580588 -0.870963 0.5343052 0.88960147 0.82708764 0.6192008 -0.17373991 0.69745624 -1.7096844 0.8067007 -0.37149262 -1.1034677 -0.034883168 0.049122944 0.6038465 0.096627176 1.4284878 -0.6318831 0.49331468 -0.10529358 0.6209832 -0.21652424 -0.35454014 0.00970187 -0.019811243 -0.63239217 0.8118826 -0.2226861 -1.0115417 0.060425654 0.40854356 -0.21240059 -1.0424786 0.14658874 0.009732068 0.54330575 0.4905099 -0.23143512 0.6484977 -0.34864354 1.1084993 -0.2623797 -0.24675801 -0.6428635 0.16736048 0.7423423 -0.83562815 -1.1495423 -1.1839072 -0.12719443 0.9358599 -0.21680515 0.7647424 0.39697558 -1.198897 -0.43954092 0.3215361 0.6704688 -0.05187867 -1.2725662 0.6092259 1.836014 0.13692936 -1.264295 -2.1078472 -0.5030651 -1.3930554 0.77866614 -0.08065679 -0.082092464 -0.7362069 -0.73305 0.16224253 0.36812332 0.2902153 0.46221602 0.39894307 0.19321157 0.8042549 0.96465105 0.36404714 1.0081156 -0.5169295 0.37818158	Chloroethene is a monohaloethene that is ethene in which one of the hydrogens has been replaced by a chloro group. It has a role as a carcinogenic agent. It is a member of chloroethenes, a monohaloethene and a gas molecular entity.
71448923	9.215649 26.936466 5.9367237 -10.692296 5.2206907 -28.78642 -8.255986 15.629766 -3.8772402 20.274328 27.310825 -18.81531 4.239873 9.739515 7.824597 -10.519508 13.601367 5.585411 -42.882343 16.366512 -18.318434 -18.783129 -17.665054 -24.188736 -20.531937 11.790265 6.379899 28.515657 -11.428372 -19.244522 -0.42241076 -5.6230264 -0.20948178 18.660963 31.553514 15.105199 4.454089 27.405262 0.48684108 8.66247 -9.4021225 -8.415734 -7.170171 -9.186665 -26.6203 3.5479205 7.440557 1.5132246 -5.566551 13.579318 27.88407 5.580394 19.24728 16.806498 20.144417 -10.53663 0.5167964 0.26802054 -7.040944 -16.975548 4.953279 -20.93062 9.822398 27.857431 -2.7086487 0.35697046 7.4880285 1.7287359 10.514246 -6.347872 5.6356483 5.337107 -24.53318 10.589954 -1.2390971 6.904703 -21.417767 17.693714 10.52355 8.978196 -11.765096 -8.486208 2.2410305 20.318638 4.298295 -3.5041606 9.7289295 5.6097307 25.649048 -19.289415 -2.3720124 1.2108815 16.381931 1.2074583 -8.8608 -2.0472083 13.725091 -2.296533 7.4771833 6.5938315 13.817428 9.78816 -17.107916 -3.3058953 -8.911339 3.11286 0.69025725 0.25011605 12.557053 28.810076 -21.911001 -3.1604977 -23.510809 -7.5109224 12.069357 0.14101046 -11.080487 10.285739 19.046257 22.227545 30.955925 -1.3041784 -19.651812 -0.04815885 20.783152 -40.065563 37.35351 27.893452 -9.814545 31.800596 22.408226 -7.1642637 -22.125862 22.185116 35.045395 -4.1850796 10.872347 -0.1147439 37.41784 21.804184 -3.6098797 -5.241766 7.6565123 20.731348 34.654785 -37.151554 -10.562691 35.180454 -31.076267 2.8467202 14.813217 -1.5149453 -32.818443 5.9521117 -10.224688 7.8232327 18.911697 28.054655 37.60894 -16.027735 -24.79019 7.2556987 -22.72507 -14.216541 17.99571 -9.754415 31.042559 21.949009 -18.919878 3.3345332 6.554877 18.119797 12.442359 -2.3641489 1.7487128 -3.0832648 35.54667 11.500063 -8.805662 -8.004372 2.2102518 0.038206205 -11.019308 -2.1697736 23.187038 4.1102724 -6.22883 -6.526681 6.4884815 4.6015234 17.134438 21.42449 5.233872 -6.9184084 -1.9917232 13.652579 9.652344 0.75876546 3.258156 0.63752586 -8.4139385 -8.434393 14.551831 14.423628 6.8263297 -1.8776975 3.0059872 -8.719945 14.378749 10.2730055 0.2555055 7.493454 8.353197 -6.3871775 5.680043 8.09593 -3.7016602 0.027008653 18.142033 -5.9917693 -7.794784 3.1454456 -14.582203 11.797541 -31.899462 -3.6487827 -14.38453 -0.1779156 -3.0247753 2.7210588 5.9294987 13.806189 -8.021734 -10.893456 1.8553078 2.3351948 27.540113 -7.194436 -12.567294 -11.816922 3.4949946 -0.6452088 -0.2142107 -6.886529 10.88151 2.464452 -1.308269 -8.085126 -7.921233 11.994048 23.420643 9.92061 3.706509 2.213639 1.941102 2.2477825 14.51002 -22.540068 -14.281859 -9.010634 1.7302618 -14.650582 -8.651479 -6.6158595 8.666323 -1.601378 15.909391 -1.3550751 16.938955 -9.275702 -5.5050344 4.182387 12.69623 0.5327877 18.688087 18.903902 -4.7341123 -10.806023 7.676779 -2.6466475 -5.7435975 1.2951026 -11.495151 2.835914 18.58689 -1.1368502 2.3090737 -12.426444 15.733256 1.9906617 18.217022 -2.9864771 19.147182 -6.6575046 7.500202 -17.512398 1.158976 9.457397 6.6766996 8.895421	(6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoic acid. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA(4-).
72551466	10.4364605 28.547356 6.222771 -13.197082 5.5366898 -29.795586 -10.197972 16.030354 -6.789544 21.413412 30.804775 -20.704296 5.475705 10.247824 8.397851 -11.60137 12.8153515 8.12291 -45.62577 16.487062 -19.211454 -17.489622 -16.919004 -27.654497 -22.573503 14.35006 6.461807 31.486053 -12.958134 -19.569824 0.8379626 -5.958707 -1.0474757 20.013271 35.848534 16.432495 2.951249 30.229227 -0.027349085 9.216145 -8.755781 -12.047034 -8.313997 -9.490661 -28.212212 3.1914136 6.0201464 2.3424973 -5.778222 14.729548 30.080301 6.756993 20.398087 17.569952 20.977457 -13.436776 -0.38561425 1.0535336 -6.713203 -18.268353 4.1312222 -22.965796 9.206648 31.591825 0.40252575 0.45322052 6.876156 1.721375 11.112813 -9.295343 5.423409 3.2802222 -24.81858 12.232859 -1.6842101 7.712979 -20.903711 19.991592 11.0560465 8.989798 -13.572871 -7.1279087 2.9521413 22.655096 4.6172748 -2.9512203 9.892986 4.7977285 29.358656 -21.729343 -0.9309439 2.750829 18.63129 -0.6773531 -8.845472 -3.401938 12.882432 -1.581442 8.789599 10.22783 15.867885 11.324496 -17.982979 -2.036564 -10.717903 5.943433 2.1433249 1.6512129 13.874671 30.65987 -23.116978 -0.6193487 -25.448477 -9.525259 12.871494 -0.6421496 -13.491478 11.892725 21.576595 25.164454 34.77594 -0.29853857 -20.39725 1.0812638 23.249424 -45.308945 38.899635 31.099695 -10.151529 33.445724 24.821053 -10.572616 -22.479832 22.198683 36.12831 -5.7677193 13.770824 0.32154077 39.45745 21.03848 -5.252398 -4.6223316 9.142484 21.194975 37.150177 -41.06898 -12.550596 38.8461 -33.743748 1.5140082 15.111858 -2.5680537 -34.088398 7.3210583 -11.895423 8.3343115 18.283182 31.048288 41.137966 -15.793561 -25.610405 8.460884 -23.969206 -15.607625 21.367834 -7.694563 31.274256 25.456532 -18.681864 4.811366 6.896037 20.49503 10.642591 -1.9994905 0.9772539 -3.55434 38.192726 11.286191 -11.958662 -10.285871 1.3484392 1.0858517 -11.34066 -2.530609 24.455791 4.8545265 -6.2573943 -6.9912367 8.168121 7.20225 16.670471 24.05152 3.9828708 -6.8362207 -0.6471019 15.429797 9.925006 1.2693863 5.787455 2.2992976 -8.113395 -7.7337456 15.094445 14.497992 7.421444 -5.173261 3.3756135 -10.432778 14.63576 8.214505 -1.5318292 8.093148 11.0196295 -9.083765 5.659024 7.07668 -4.3817434 0.14054585 19.628881 -7.3327894 -8.716237 3.7408705 -15.740186 12.21449 -36.634644 -2.834417 -16.32966 -1.7932144 -4.257269 6.1710234 5.173455 14.523357 -8.367426 -11.585979 1.6254563 1.874817 29.973747 -7.426605 -13.497595 -11.806479 1.8972844 -2.912774 1.4102757 -8.388758 10.846889 5.8712053 -1.0050287 -9.145565 -8.803262 15.699264 24.168676 9.2122345 3.846007 3.5827134 2.889835 0.95163274 15.971713 -24.869883 -17.21441 -10.186923 1.6047139 -14.711661 -10.00321 -7.8516793 9.323712 -2.0697894 17.497536 -3.235256 19.311705 -9.32848 -7.562885 1.9738826 11.454625 0.14646539 16.975971 23.062359 -5.029596 -10.716072 11.43171 -4.539703 -7.1868114 1.3936832 -13.095883 3.0620008 20.639757 1.1595029 1.9409815 -11.82818 17.062943 5.495512 18.340988 -2.0974023 19.645048 -5.966271 8.36092 -17.528507 2.270369 9.385277 7.1871643 9.079692	(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-).
10237	-1.7195938 3.7352421 -4.7760344 0.20877524 -0.36127162 -8.059378 -7.7908807 2.03935 1.4885112 0.5580341 6.645576 -9.23057 -2.0647106 14.870886 5.002215 0.46064758 7.356845 2.4528713 -10.753944 6.717919 -2.0978756 -5.3338966 -7.5960026 -3.9008894 -1.5461789 0.055755973 -3.0984888 13.424075 1.2804304 -1.7651074 6.3346443 -5.3306646 6.3417497 5.2765336 3.3979006 1.9620479 2.3033478 3.8148227 -2.2739477 -6.5471025 -5.5244074 2.6256282 3.0126996 -4.20644 4.051499 -8.592619 8.496854 -8.073278 2.1303966 3.7513921 6.3765574 -3.997243 6.900638 3.2935476 -0.54869217 3.5198395 -8.620705 -1.5654297 -4.4263167 -1.0496905 0.44034553 -3.0864606 -6.341952 6.4600134 0.11025628 -2.016202 3.8061566 3.9557228 0.100789055 1.7551616 0.72875684 -2.5462677 2.1060495 -0.43518117 1.9183851 -3.328521 -8.929211 15.747192 11.120578 5.602217 -0.20467362 -3.5572343 2.7210474 3.3786066 1.4304175 -5.4601455 2.1116662 -8.159017 15.186171 -6.681846 -1.8477349 -4.6635737 -3.0662599 -2.7668066 -5.3278694 3.2558029 -0.95279604 2.12653 -3.1708646 -1.3247838 1.1750108 -11.377004 -10.485382 -3.9259362 7.9132314 4.524592 -0.7927688 -5.3007646 2.2376337 2.695532 -2.8500822 -0.918331 -1.037528 -1.528787 12.80462 -6.3731294 -2.290021 0.2385914 7.536897 7.4025636 3.2089424 1.4583651 -3.2037244 1.7354926 10.263202 -12.76072 9.206309 8.69128 -4.0331445 5.198514 1.0972848 2.9166706 -11.155432 2.6632812 14.234695 8.311553 2.7610598 -1.5946127 3.0498357 9.409499 -1.5898501 -1.3322035 1.6856064 5.8303432 5.469541 -4.457249 -2.228728 0.69819313 -9.914155 -1.1116204 4.5194793 -3.2155871 -13.968932 1.9264908 -1.6590822 0.038812168 7.806144 -1.9815412 0.4369707 -7.755037 -6.0208445 0.5783618 -4.2349973 -4.884228 4.2544007 -3.7259967 11.483846 5.546784 -3.4975464 -8.107372 -2.3662226 2.766516 8.230337 -2.3546996 -1.9544352 -1.2084186 0.84890723 5.1536946 -3.7120814 6.7008624 1.1209923 0.6615305 -9.995907 -4.4102197 4.2639036 -1.7327493 -3.2970216 2.3484368 1.547948 2.9703789 5.5251503 -4.0585685 0.9037696 2.540106 -5.4302955 -1.4671546 5.9312596 -2.7826662 0.5571243 2.7059965 6.256924 -6.541096 2.0560298 4.522317 3.9450293 1.6793932 -0.6090257 -3.6746576 2.6493897 2.7209017 1.4226532 2.5231388 2.175615 -4.832143 4.2990966 4.7553473 3.068181 -0.53698915 -6.9817157 -1.109456 8.072366 -11.328968 -7.659144 -4.5566673 -4.1541476 -5.8055778 3.7077405 -4.59761 1.8558228 -3.621745 5.702143 4.083388 7.666392 -0.32274622 -0.008149691 1.7232294 -3.0212827 3.675338 -3.543054 -3.9978938 -1.7896874 -13.615522 -12.032582 1.8895192 0.68966526 -3.86476 5.3046174 2.1424916 -7.8088694 -3.426678 6.0624175 10.782602 6.680962 3.62225 -5.3702164 0.40841374 6.547358 -7.2047815 -1.9333357 -7.748367 -2.890986 -6.419962 -3.8949697 3.0948157 -11.783773 -1.6179323 -4.241948 1.6266623 2.31258 7.055909 1.6802499 -6.553224 0.8780768 10.173179 12.501951 -6.386886 2.6622567 5.139145 -4.6109333 -2.487297 -17.36136 -4.466733 -7.554525 10.738257 6.3147316 -7.3746 -1.27672 -2.5012195 9.087132 0.51618314 -0.40252736 0.11293799 11.506105 -2.7218845 3.8661642 -9.523509 1.5905392 -5.5580063 0.57135797 8.36737	Bicuculline is a benzylisoquinoline alkaloid that is 6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline which is substituted at the 5-pro-S position by a (6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl group. A light-sensitive competitive antagonist of GABAA receptors. It was originally identified in 1932 in plant alkaloid extracts and has been isolated from Dicentra cucullaria, Adlumia fungosa, Fumariaceae, and several Corydalis species. It has a role as an agrochemical, a central nervous system stimulant, a GABA-gated chloride channel antagonist, a neurotoxin and a GABAA receptor antagonist. It is an isoquinoline alkaloid, a member of isoquinolines and a benzylisoquinoline alkaloid.
44629456	-3.2755468 5.7531595 -3.535149 -1.6936847 -7.4223285 -13.216671 1.5578785 -2.3938432 11.641577 9.984607 6.913365 -5.7732267 -11.848838 20.124601 6.59079 -0.6137945 17.274971 -7.9784536 -34.423786 12.132722 -6.4270525 -26.37648 -14.248718 3.3718393 -11.91645 4.569295 -2.7623262 15.684973 3.616955 -15.2044935 8.3962555 -5.943878 -4.3608785 15.538738 27.302296 -3.1426578 -8.340786 17.279737 -9.537149 -7.302495 -14.135925 11.661392 4.8554544 -11.292575 -3.7540827 -8.401138 -1.5652387 3.775076 3.1288247 22.743252 10.72184 -13.427592 15.507243 -1.8505253 14.292831 10.319073 -11.093288 13.174257 -10.504863 -0.3818259 8.320209 -5.6408653 -2.1777098 25.616371 -7.5214987 -5.5542054 9.800912 11.838706 2.9719386 -9.34323 -10.737641 1.5729747 -21.284943 4.034282 5.967073 -6.3776264 -17.522242 18.126112 4.782003 12.298397 -12.943366 -1.1015816 -0.5514098 11.941214 4.689417 -8.422981 11.056457 -8.997438 17.468529 -8.449798 -1.7166156 5.5919013 -3.3433516 -0.06740545 -8.38297 6.124358 5.1345077 9.593702 7.444242 -8.839875 12.087968 -14.507125 -15.360725 3.298865 15.5564375 11.588154 -1.9538022 -13.048155 -7.9921494 12.001634 -13.873283 5.606279 1.2433386 -7.8439155 21.69956 -11.094332 1.8092313 3.6251395 11.90477 9.563065 6.6939383 7.9963613 -9.917295 -0.4045939 14.18774 -30.524277 24.06006 4.4084277 -13.51477 16.600485 4.401978 1.1203115 -23.175968 19.62005 28.689075 7.7896104 11.30428 2.2854104 18.701975 22.413708 -9.314172 -2.4237487 -6.242982 0.5528609 13.393171 -5.364319 -10.982792 17.495506 -18.703852 -1.6042142 1.4908552 4.297457 -22.297365 6.3683147 -0.8161643 -1.8265102 21.394882 8.1536045 18.513712 -14.738664 -18.655592 3.4115138 -11.200581 -0.06308774 1.0539846 -0.5263912 32.180553 17.038626 -22.84631 -5.5180244 12.282034 22.850626 4.7910433 3.4118798 -10.829253 -6.4484706 7.247287 15.794646 -2.8105884 1.1901529 -16.465128 3.1958697 -15.438466 -1.1551969 1.2760062 -11.138408 -6.933649 2.7660496 6.108812 -0.92981267 6.26163 8.981195 2.2293477 6.2415986 10.959884 -0.015870571 8.253814 -2.0223393 2.5313246 10.097661 4.6680517 -0.5637993 7.5028567 21.240088 7.3992295 2.3003614 1.5100145 1.3871241 1.2889699 8.43372 2.7309132 -4.5888104 -4.7040405 -14.10238 -2.2607489 9.094029 5.002088 4.654679 -0.9745809 -1.4339448 -0.4977542 -11.018694 -0.41500568 8.450586 -7.376459 -14.544655 -12.6224985 2.4609377 5.459837 4.7229247 5.235644 2.2287216 5.3413405 -0.5156235 -4.509898 0.8843077 8.728289 -4.2159023 -16.152454 -14.313365 -5.879804 -0.20884015 -6.052929 0.84464943 2.213717 -1.8832332 1.7032034 -1.0888922 -2.763122 -14.343622 9.083474 1.6881753 -8.169352 13.635105 6.9539576 11.369997 5.900029 -14.874468 -2.2798965 6.5658402 -14.587298 -0.44541875 -9.512682 -6.348895 -3.58225 -2.6401029 5.6898646 0.48947462 13.877603 -0.83202446 4.579834 -12.673252 -0.31612277 4.7113047 13.62676 2.966799 -1.7378623 -0.25959864 2.6803834 -0.9190112 -14.63181 -9.16157 -2.8239167 11.645389 5.6141887 -13.509462 -12.713707 -4.947939 19.861525 7.9568534 0.6031469 -13.852026 28.014069 -1.9362165 -4.9309487 -25.013577 0.19665489 -6.137832 5.076501 12.215582	Erythromycin A(1+) is an erythromycin cation that is the conjugate acid of erythromycin A, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate acid of an erythromycin A.
10742	-3.4364955 1.383053 -0.9163623 -0.76787215 -1.1619813 -5.063273 -3.0907803 -0.59710747 0.17972119 0.8542185 4.955859 -5.3240004 0.34844732 7.00803 4.5729 0.41255897 3.2531085 0.11916472 -7.3143 4.9803247 -0.758345 -2.9179132 1.9560431 -3.9804654 -0.41672224 -0.5644314 -1.1135349 5.9178734 -1.3495983 -1.9253302 1.4824908 -1.4636573 2.9278717 4.1423645 0.48129877 3.6766725 0.06317853 1.775228 1.1106819 -0.33840474 -0.8726561 3.1169553 -1.7148778 -4.877222 2.2969344 -3.7452452 3.9601839 -3.552138 1.3773606 3.6969073 4.075969 -1.8239151 2.1338353 2.8040123 0.7717843 1.2840245 -3.0898356 -2.000611 -2.0621066 -1.7627761 -2.0182974 -2.6000652 -1.9702001 3.206451 -0.5462416 -2.225848 1.4213687 0.41429272 0.30020905 2.6881576 2.2696242 -0.3122572 -1.082002 1.0825772 -2.076279 -2.1251647 -5.4321227 5.4622517 4.3125877 4.846403 -0.62285364 -3.69689 -0.9513244 0.24540192 1.4382375 -1.4607846 -2.9454432 -2.2192945 6.1479177 -0.98726016 -2.097431 -2.344778 1.1126351 0.9784758 2.6043453 1.4939566 2.0953288 -0.46838093 -1.5424463 -0.96075356 0.19307071 -4.820675 -4.3270364 -2.1400292 1.2542598 1.5629609 -0.6190756 -4.665629 1.0176492 0.9407225 -1.5606167 -1.2547688 -3.0271115 -0.7190981 3.8722742 -1.3599002 1.4142281 0.68911535 0.6804074 2.6688938 2.8427448 -0.17102252 -1.625752 -0.7420835 4.145774 -4.430511 4.5693474 2.7157774 -3.7442071 1.5446461 1.6180892 1.5606866 -6.1292343 1.3630946 5.343013 3.1583617 -0.77829355 -0.8991823 3.7918034 4.7883043 -3.2994187 -1.2655146 -2.544808 1.1851106 5.443874 -5.747065 -1.8159751 0.4479723 -2.9426837 2.359218 3.8375835 -1.5687319 -7.984286 2.2371314 -0.42393047 3.2454941 4.7536993 0.112620965 2.0485647 -4.0851917 -4.2477837 -0.26348865 -0.8859153 -1.0291905 5.370661 -3.6003976 6.1423044 4.060428 -3.00287 -2.0423954 1.7628312 0.91620266 3.3037853 -0.839016 1.7559551 -0.57766426 3.2294014 3.5313308 -2.951395 0.06719215 2.7294447 -1.0131155 -4.3508873 -1.6103938 2.9291735 -1.7689874 -4.062799 1.9769458 0.56246364 1.8071645 1.4688852 -1.3388361 1.8404796 -0.14756858 -3.114992 0.019198045 2.5002773 -2.3915071 0.6083911 -1.1251179 0.5550199 -2.1863225 1.7919018 3.0198045 -0.38065854 -0.20939979 0.08563465 -0.35166895 2.6874914 2.8101394 -1.6277108 3.0628734 -0.1378473 -1.6224805 3.3989944 -0.09977125 -1.3402159 2.7861757 1.6856039 -1.2963572 2.5276313 -2.640686 -4.099281 1.0808088 -3.8696432 -1.1417377 3.1468284 0.06183082 -0.14181012 -2.2251828 2.1493936 5.99425 -1.1083031 -2.2511418 -0.95564127 1.1803384 -1.5040116 0.20843187 -0.91449505 -1.3345858 0.011728909 -1.670499 -1.6213349 -0.011866331 0.31049755 -1.7857902 2.3077562 -0.119880244 -1.5893414 0.62517226 0.54786724 2.7842574 3.2576265 0.21273649 -2.2473228 -0.6487936 0.6076505 -3.1062663 1.2684541 -2.449788 -1.5205057 -3.7200165 -2.7774901 1.9475496 -3.258482 -0.02314154 -0.7696634 1.1105192 -0.12762776 1.670263 1.1860125 -2.0967066 1.4350445 5.607247 5.388888 -2.1022358 2.077283 2.8035269 1.4625306 -0.40347362 -5.8145547 -2.3981931 -3.8036723 3.241901 4.256744 -3.0173886 3.2014666 -0.19104701 2.8466256 -0.71354985 1.6431775 0.32625625 4.7725024 -2.3411565 1.0813726 -2.9677327 -0.092876144 -1.5790927 2.5904315 4.5073657	Syringic acid is a dimethoxybenzene that is 3,5-dimethyl ether derivative of gallic acid. It has a role as a plant metabolite. It is a member of benzoic acids, a dimethoxybenzene and a member of phenols. It derives from a gallic acid. It is a conjugate acid of a syringate.
121596193	1.7326353 10.426751 -1.6064208 -6.7598047 -7.605889 -15.036406 -7.721345 2.3733797 3.1660812 8.486594 10.239346 -3.1724327 -2.4219384 7.677318 6.458606 -3.3466823 14.117147 -2.6216488 -19.583107 6.4478197 -1.2679768 -14.824541 -6.0853 -2.1879418 -6.46601 -4.866251 0.5670295 15.12167 0.44343954 -12.691897 0.035299078 -5.1029825 -1.9985291 7.3983274 10.539236 2.15465 1.864202 10.340689 -0.7285685 -1.1459556 -7.820732 14.018641 9.577166 -10.381893 -5.4568763 -7.472359 2.9673228 1.4919329 -2.137701 11.042103 14.221991 -6.954093 7.7904654 2.6690984 5.8659563 3.4891076 -8.398661 1.5445786 -8.131909 1.040789 8.83442 -4.758339 -1.4316745 15.941332 -9.054636 3.070438 6.1603985 1.230304 2.523041 -0.6121255 -6.808806 6.663344 -13.320607 4.337773 1.7922537 -1.3490236 -14.294313 12.375613 4.6961417 13.309225 -4.1218295 -4.065416 -0.49049497 8.650377 -2.5354028 -8.087738 4.476981 -6.2768884 14.911163 -1.9864666 0.29364926 -5.6502705 -2.6370645 5.4334884 -1.7920268 3.0706322 5.7304344 3.2433538 -8.936315 -8.5536 0.14692135 -10.281321 -10.340235 -4.0926995 7.9756017 5.227959 -3.1183562 -16.801085 -0.82137907 7.519854 -5.4406905 -1.117268 -3.249387 -4.283891 16.027594 -8.197877 3.7858155 5.925673 5.072757 10.982882 0.8875363 0.2832201 -3.731513 -2.2427506 13.471703 -18.58276 13.8058195 8.513538 -1.6896514 9.855189 5.9874625 3.8618896 -17.19024 12.150268 16.099487 7.466925 -2.7486594 -5.495592 10.793044 15.1798525 -5.0181146 -2.3626623 -4.4844294 2.7316787 15.704286 -15.887922 -6.768732 7.193115 -11.993606 -0.19867939 6.337588 -2.862335 -18.686003 4.983258 4.539407 0.543597 9.018651 4.739238 13.592961 -13.484557 -12.16081 0.7743314 -5.0172005 -5.319059 -2.6863644 -1.378361 25.04315 11.7039175 -20.339489 -4.8919826 5.8953433 10.628729 6.154775 6.009667 -2.140449 -6.5084066 8.174651 12.880954 -8.699768 -3.2189415 3.1598907 -0.08826408 -16.869032 0.18853706 2.5708413 0.08660679 -15.172676 5.2463617 -0.50022507 1.173081 13.2931595 2.2294514 1.7965078 -3.7547314 3.3117218 -3.4605567 15.741959 1.121688 -0.43457627 4.3092704 -1.6995008 -7.4599004 4.2570972 14.239574 3.9365985 3.3072743 10.321703 1.5703143 10.886819 10.741073 0.40634906 2.2110329 -3.9269567 -8.99427 4.8887267 4.8760495 -3.333801 1.5226686 5.3499794 1.1156163 4.4429455 -6.8821383 -9.699846 1.2017287 -9.013341 -3.3524594 0.904587 4.8413744 6.0128593 4.595807 7.285414 11.24772 1.4376729 -2.451931 -2.9417841 3.8222194 1.5317996 -1.2241734 -8.686268 -9.463209 -2.315027 3.079331 -6.922015 2.9537616 -4.1717777 -7.53326 0.5715986 2.32819 -9.120094 -3.161284 4.5219984 6.525103 -2.8695526 -2.6165369 -2.6900244 7.288398 1.4164432 -5.9666324 2.9757793 -1.2253906 -7.597714 -2.1055999 -5.577012 -1.2001897 -7.5247865 -4.756511 -3.874469 3.244079 5.651755 -1.1115813 3.6799765 -6.8875723 2.1643794 15.860596 14.091579 -3.927451 -1.3690794 3.8270807 -1.8245034 -0.90854055 -15.396573 -8.351094 -5.0392795 9.388455 2.1035142 -7.1398473 0.3692186 -4.095776 10.515158 2.237048 9.558846 -2.2280416 19.504045 0.10456744 -1.7240584 -18.057325 2.3227324 -2.819162 4.843228 12.037746	Triptofordin C 2 is a dihydroagarofuran sesquiterpenoid that is isolated from Tripterygium wilfordii. It has a role as an antiviral agent and a plant metabolite. It is a bridged compound, a benzoate ester, an acetate ester, a dihydroagarofuran sesquiterpenoid, an organic heterotricyclic compound, an oxacycle and a tertiary alcohol.
11115357	1.8603805 10.536183 0.16638 -13.197797 -4.7199087 -8.159203 -3.8350692 8.244345 -15.315647 13.41767 16.007341 -10.475865 8.689428 -1.6165502 3.438232 -9.373491 6.4720097 4.085372 -19.58423 7.373206 -9.518302 -6.273465 -6.822046 -21.745808 -8.523161 10.332926 7.078961 19.80951 -9.297698 -15.665839 -0.6536546 -8.981831 -4.959176 15.763394 20.266567 11.392595 -6.652129 21.872522 0.91247684 11.279303 1.8728548 -15.1188545 1.514806 0.56439555 -16.704233 0.64933777 -1.2227473 1.3349093 -7.120331 12.56644 15.70995 3.4374092 14.387237 13.130243 10.606466 -7.130445 1.1153517 2.838403 2.14113 -6.315931 -3.8318136 -14.163582 2.1624787 25.88122 -1.6839261 6.6864815 3.8619592 -2.5162773 7.448821 -9.841332 5.5539274 1.831341 -12.493375 5.868068 -7.55011 3.293345 -11.060018 9.965798 6.6437955 8.9634495 -16.31262 -0.5287687 1.9424151 18.384739 8.57998 -3.5300994 -1.0414059 2.6569471 18.418661 -8.480654 0.74927104 12.220283 8.86694 3.8084846 -2.7519863 -4.2343764 2.2461972 -4.474254 3.750354 7.976375 10.394798 4.025827 -9.188799 -3.334642 -13.43919 7.2887197 -1.7351818 -0.49416107 5.1967945 15.473647 -12.738103 2.2843118 -22.919125 -4.598585 -5.949416 -0.96608365 -8.941976 10.474174 8.91837 20.327385 17.757496 4.3903704 -1.6850522 -0.26327378 12.735462 -30.908516 19.7347 19.559969 -4.768124 12.345889 21.845098 -13.682417 -14.095511 12.900465 12.116633 -9.434553 3.8473268 0.31831944 26.654125 3.989285 -8.922713 1.992319 5.7898264 12.571897 20.359444 -27.146946 -7.483921 20.065128 -18.076893 0.51603866 -0.16774806 -3.8645482 -16.207436 9.777243 -3.1842115 -1.655009 2.1622293 16.953094 25.931885 -7.286754 -20.975029 9.157076 -8.209748 -10.975938 11.23263 -2.142714 11.673497 21.21857 -9.079787 11.83259 0.35958266 12.640008 -1.8569977 4.0723953 -1.1736028 -3.738882 27.96266 10.657197 -18.507307 -17.384373 5.8540025 3.4580026 -8.015084 4.1916227 14.630606 7.6916656 -14.028861 0.37766358 8.264131 13.147212 11.862778 21.21387 -0.04445965 -6.3332853 1.8339331 5.881029 8.910753 9.036908 14.397694 4.185508 -7.6083407 -3.6873004 7.473596 5.015305 0.47079086 -12.607613 3.617108 -3.9565644 2.853224 -0.110305995 -6.318285 5.736787 11.558018 -16.448278 8.929249 -0.77216375 -8.08074 -6.340553 12.596833 -1.1827874 -3.9366655 16.45595 -9.877014 9.774202 -32.126087 8.781964 -9.755749 0.07518193 -12.594061 14.5580435 3.9883597 4.349539 -5.847082 -11.432694 7.2114477 3.9060946 14.529818 -3.4598505 -10.620147 -5.638543 1.2186443 -2.3516712 7.113109 -9.542636 -2.323971 4.9097266 1.3950307 -5.1146283 -12.893476 15.947028 14.066225 2.2004364 2.7732143 6.3455305 4.435526 -6.957502 18.421001 -11.867679 -10.117625 -9.125852 6.9146023 -9.13037 -7.857009 -10.142413 4.5397377 3.9003196 13.567663 -3.9329834 18.833143 -2.7445302 -13.54654 -5.454635 5.222186 10.410562 3.8103342 10.977316 -2.117443 5.8578224 12.098477 -11.692549 -18.939945 4.0727615 -7.104347 4.488888 15.294949 6.7764683 0.87720853 -3.4553947 14.693988 11.614625 17.518658 1.7995645 11.842191 -1.3726392 5.301972 -8.937317 8.968596 2.8935108 7.1477656 3.8263922	Somocystinamide A is an organic disulfide that results from the dimerization of (10E,12R)-12-(acetylamino)-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]-13-sulfanyltridec-10-enamide. Isolated from Lyngbya majuscula and Schizothrix, it exhibits antineoplastic acitivity. It has a role as a metabolite and an antineoplastic agent. It is an organic disulfide, a member of acetamides, a secondary carboxamide and a tertiary carboxamide.
3025	0.88734466 5.6946406 -0.9551446 -4.786427 4.0451503 -2.8838093 -6.8257093 4.498523 -7.1668572 5.446572 7.780162 -7.475346 1.7624733 2.7870984 2.741944 -5.4019575 2.3031368 0.6595391 -10.8215065 4.0046487 -6.0608697 -3.6601102 -0.77347356 -10.802561 -1.555032 3.0557806 0.3149403 6.994874 -3.055135 -7.908354 -0.03163203 -2.3538215 -1.6105095 6.799325 2.6232133 5.332996 0.36270088 9.81832 0.52592814 2.0217955 -3.4413598 -0.6983884 -1.8645221 -4.720453 -3.551428 -0.49226004 5.003655 -3.2695904 -0.26767784 5.518769 7.5434747 0.1270116 3.9038167 5.589243 0.52251995 -3.814452 1.0961744 -4.509966 -4.0681715 -1.7188492 -1.5240566 -3.0443842 1.734779 6.876365 1.7195599 1.309057 0.31050038 -2.3498201 -0.6143727 3.6085646 -0.9737929 -1.0257822 -5.971111 2.8159292 -3.017829 1.1438196 -2.2452395 5.279089 6.326233 4.8555884 -0.7962782 -2.7246168 0.27620673 3.2200453 -0.49757668 -0.8284911 1.9177558 1.1421928 9.835475 -2.1376812 -0.9316295 -0.4225095 -0.04014597 0.7969481 0.73177797 1.0303357 1.4376239 -1.6253171 0.9886265 3.860992 -0.94704884 -1.4120976 -4.4328403 -0.8781134 -1.311423 2.797936 2.9045064 -3.3153176 -0.05612071 7.1680446 -5.596798 -1.9415177 -9.53035 -2.5402718 5.718549 -1.9309795 1.5497543 5.840832 0.84244907 7.7609315 7.0250616 -1.6379166 -6.169773 -1.5603639 8.126591 -10.542396 9.308816 6.606042 1.2721571 5.796392 10.891899 -3.7541993 -9.641716 7.243988 7.6957808 3.4974613 -0.8629408 -3.4353268 6.6789055 4.671845 -5.429697 -0.73139596 -2.7593384 3.544355 7.7393985 -9.666624 -1.3214607 4.343088 -7.140022 3.0658057 6.377771 -2.7608867 -9.676373 3.5876367 -3.3308048 -1.3131472 5.420099 2.815002 6.4731956 -7.0920863 -5.2525353 -1.6605425 -7.7167287 -3.7187767 9.025128 -2.9359374 8.869151 7.3983793 -5.9080005 1.1950297 2.4045317 1.9775416 5.4890213 0.98010427 2.043378 -3.5888486 8.762281 3.9125142 -9.5679 -5.3094053 6.2730193 0.99403846 -5.071917 0.024970405 5.9395204 1.4943264 -5.775639 5.418956 -0.8539794 2.2333384 5.307032 1.9866714 -2.920295 0.3697399 -2.6214972 -2.747369 1.6129006 1.7208542 0.60717016 0.3376233 -0.34566513 -7.6034713 0.6536671 4.2518516 -1.0271255 -1.046566 0.6911467 0.29423815 3.1093526 3.9923275 -4.68649 6.054443 6.6485014 -0.8304684 6.0844736 3.1279664 -5.068259 2.0435505 0.29524782 -2.2423701 0.36090305 -4.3081036 -7.258014 0.004338473 -11.676113 1.2553347 4.6432176 -1.6093225 1.1245195 -2.7570868 0.70167357 7.20798 -1.5536236 -5.908231 0.25287184 3.9778457 1.9006441 -0.5324215 1.4038969 1.1118376 2.7212903 -1.6322424 1.0895438 -0.45104787 -0.10337448 -2.50623 5.842306 -0.44084594 -4.8919163 4.808994 5.088487 2.4468474 6.2558317 -0.09111574 -4.8429265 -1.7555411 4.6832848 -4.910657 0.13816303 -7.4934616 2.330387 -3.2955256 -6.4348946 0.09979233 0.22281343 1.7554243 -0.5815574 -0.3343611 4.7615423 3.3213959 1.3472345 -3.1003423 5.259159 5.649588 10.826799 -3.593925 -0.15619887 1.315843 3.3090463 -1.8997015 -6.2184253 -6.125399 -4.0476 4.7415657 6.568389 1.1746577 6.874613 -2.968611 3.5583081 -1.1050098 4.299218 2.5177128 6.625373 -3.1610272 4.0814605 -7.9188886 2.7398121 3.8606212 1.3910872 4.844929	Cinchocaine is a monocarboxylic acid amide that is the 2-(diethylamino)ethyl amide of 2-butoxyquinoline-4-carboxylic acid. One of the most potent and toxic of the long-acting local anesthetics, its parenteral use was restricted to spinal anesthesia. It is now generally only used (usually as the hydrochloride) in creams and ointments and in suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. It has a role as a topical anaesthetic. It is a monocarboxylic acid amide, a tertiary amino compound and an aromatic ether.
23623868	2.5515604 1.8544773 -0.83196336 -0.824229 -2.5119977 -1.0234393 -1.473372 0.57989347 1.170415 4.2381663 5.728877 -2.9954605 -0.86498356 5.011832 1.2996007 -0.6225148 7.183721 -1.0861433 -5.408428 1.8961221 -1.2058629 -5.693481 -3.3544586 1.0598757 -4.4857483 0.3582608 0.2447559 7.7987504 -0.69739556 -4.2103567 0.58951116 0.9823934 -1.900565 2.8682082 5.894372 0.65981287 -0.64479274 2.479896 -2.4384596 -0.7470461 -2.2458627 2.120841 6.0662165 -2.4420967 -1.5982244 -0.18847 0.66590965 -0.82905686 -0.34887797 1.5510134 2.791183 -3.8109326 2.9261806 -0.2773362 0.878155 4.3585057 -2.0359073 3.0924041 -1.44211 -0.31330034 3.722642 -2.1923523 -1.278262 7.404466 -2.7071807 -1.4070048 2.1577294 2.5137506 1.5706046 -2.7499506 -3.3588302 0.27928892 -4.167391 0.10433547 2.1442537 -1.362854 -1.2826799 4.746636 2.199535 3.16392 -1.6366595 -0.34292248 -0.2281174 4.349954 -0.06298125 -2.9886894 0.66906077 -2.9587283 5.602376 -2.128101 2.0951188 0.03511603 -1.5597726 1.012312 -1.3168955 2.881212 0.072447576 1.2317389 -2.214896 -2.1822307 0.94471323 -5.3942432 -2.4789605 0.55030626 2.32109 3.286044 -3.450494 -5.6206646 -1.994183 4.3763704 -5.012115 2.3076441 1.0716602 -1.5768516 2.923069 -2.3586407 -0.5527209 -0.69101787 2.2708251 4.152994 1.6877755 2.2101133 -1.3546603 -0.84464586 4.5983424 -7.168324 5.789812 0.5357957 -1.6258852 3.7676694 0.99894464 0.35504818 -3.9212074 1.9365892 2.95872 1.6023529 2.5023892 1.3104475 4.3025727 4.3906107 -1.9378167 -0.033606775 -0.21492302 1.5402617 0.9191489 -2.920213 -4.2881823 3.5193326 -2.1787345 -1.694824 -2.1968796 -1.0296308 -3.3520238 0.28126103 2.8762186 -1.0757968 1.0728322 2.1800876 4.0803623 -2.0811098 -3.0561707 1.698436 -2.6559873 -1.292427 -5.3192883 0.66651464 4.890734 2.6410446 -4.544497 -2.2077901 1.7656897 3.4880106 -0.540961 0.8114564 -1.8947893 -1.4417611 -0.31378794 3.4257433 -0.43543223 1.0249474 -2.1603792 2.3919747 -3.4283726 -0.53239566 1.7486461 0.06314713 -3.6374054 0.5776665 0.83882517 0.5208781 3.7433665 2.686661 1.5884191 -3.2706265 3.4136703 0.7184251 3.3325374 -0.22391722 1.0706486 2.2757363 1.1064804 1.8493501 2.1032999 4.0818653 2.0738485 2.6086721 3.0490592 0.04737947 1.7635992 2.7303677 -0.26318455 -0.5689265 -2.9915974 -4.0624595 1.1389022 -0.27712378 1.4737239 -1.7023433 0.015557885 1.2105539 2.0544848 -1.7896912 -2.3313322 -0.30990374 0.16825692 -3.505922 -1.3488629 0.63821626 0.63661814 3.42145 0.5248877 0.8281654 1.350989 -1.418441 0.72227216 1.7005475 1.6100588 -1.011957 -1.9987451 -5.134359 -2.627766 0.77172655 -1.593594 1.0525298 -3.2706392 -1.114874 -1.0380237 3.1299634 -1.8917272 -2.528602 -0.22271295 0.17940585 -0.7538751 -0.61301196 0.27347273 3.2283459 2.1237319 -2.0973694 1.136957 0.39422753 -2.5814068 0.888595 -3.0350523 -0.7364651 -2.0112603 -2.382585 1.2886156 -0.49896377 2.8393035 -1.1349447 0.22754607 -1.5797396 -0.76471364 3.937418 3.1694343 -0.17350602 -0.21153444 0.96527576 -0.9260824 -3.1348739 -5.3724837 -1.9134007 -0.9669836 1.0954003 -0.20292394 -2.7592838 -5.2040234 0.22533041 4.626489 2.722299 2.4577332 -1.2316121 6.3852305 2.1460106 -2.4362934 -5.0238967 0.19630389 -0.70203924 0.9648845 2.5545673	Isobornyl formate is a bornane monoterpenoid that is isoborneol in which the hydroxy hydrogen has been replaced by a formyl group. It has a role as a plant metabolite. It is a bornane monoterpenoid, a bridged compound and a formate ester. It derives from a borneol.
132282062	-0.8553056 4.3728323 1.2502334 -4.050501 1.8803055 -9.026202 -1.0577887 1.639112 2.6781702 2.7007928 1.6226332 -4.797086 -3.775728 2.1345823 1.478547 -2.6069567 2.470442 -1.3600044 -14.50089 5.4556518 -4.9176946 -8.903689 -4.0055547 -7.257332 -5.4159694 4.411222 0.8886573 6.3808293 -2.0510533 -5.6985564 1.7204565 -2.842854 1.1623862 7.382862 10.035182 2.6261039 -4.2833433 10.939737 -0.63279253 3.085455 -5.239988 -1.064248 -1.701018 -1.1146748 -5.2003746 -2.302947 -1.4859544 2.370533 -0.21675625 11.722331 5.72921 -0.34346282 6.5495887 1.3133727 8.10451 -1.5165855 -1.0776867 2.751659 -1.5790908 -2.360319 0.6497061 -6.776841 1.3221612 7.3723197 -0.34904587 -0.090900585 1.8670744 2.262286 0.9951607 -2.5444865 -0.39519057 1.330676 -7.518788 4.8897653 -1.4804885 -2.6919622 -8.002818 6.69278 0.3000863 4.0599165 -8.799047 -4.4773536 -2.2739117 4.318356 3.8740158 -1.9639403 3.1170738 1.5270294 9.117892 -3.790338 -1.3135725 3.324857 2.0237315 2.2394805 -0.71349674 -2.2698967 4.177616 0.23919597 3.0042958 1.5911051 6.558611 1.1277039 -6.6678495 -0.6165448 0.96736944 3.9332082 0.76242363 -1.839903 1.1824985 6.759971 -6.1113167 4.547299 -3.2234416 -0.37043545 7.28452 -4.3137207 -0.60343504 3.9159954 5.601063 6.4238224 7.8386216 2.5046468 -7.1022687 -1.7011342 4.058875 -14.664981 11.132554 6.4252925 -5.3619556 6.6146674 5.4109263 -2.0106838 -6.6697955 9.942824 10.859104 1.0159291 3.2175262 0.24852192 12.284997 5.8605046 -5.4554715 0.20548075 0.116193265 3.149097 12.642646 -9.507028 -5.8056664 11.852365 -9.709204 1.2016585 5.817445 1.4399885 -5.4269695 3.1739426 -4.000199 4.372981 10.250685 7.5584955 13.93206 -3.6254187 -12.46568 0.8896978 -5.884926 -2.9312713 6.8409395 -1.63277 14.2099285 8.540551 -7.6040053 2.4657145 5.9548016 8.314741 2.6201775 -0.04378488 -1.7134311 -1.3829277 10.300568 7.484984 -7.4053726 -7.391669 -3.126177 1.0410869 -6.1008863 0.3882482 4.006197 0.63753116 -1.1773276 -1.3586556 3.090192 3.7103853 4.7673297 6.8885903 0.296976 1.645263 -0.06741901 2.050491 0.95815516 2.9958417 4.109728 0.9668 -3.7955272 -1.5654254 4.2492614 8.376524 1.9525472 -4.111955 -0.880734 2.1126378 -0.022776783 4.0141706 -1.5552783 -1.8925918 -0.98623663 -6.1284566 -1.7551417 3.5439432 -4.357228 0.74856126 4.320906 -3.0757313 -1.1336584 1.3381461 -2.7596734 5.060009 -9.412039 -2.5768638 -5.0109153 1.023517 -0.9145208 4.207696 -0.2751965 2.6591282 -2.8994668 -2.2476985 -0.8914675 2.2267096 8.909621 0.028886586 -6.922812 -1.8679676 -0.73294204 -1.4081987 0.5689819 -2.224514 4.5688863 1.3058451 2.7014089 -4.196828 -1.9033232 1.006418 3.8617566 0.58141756 -1.4413495 3.8102427 2.0280669 2.7667823 3.277691 -9.272341 -4.189439 -0.40138316 -3.5405922 -4.7758193 -0.5358428 -1.9260696 4.2987704 -2.1462653 2.0841331 0.4013974 6.387528 -2.1877275 -2.7904935 -1.8379227 2.4559808 1.5068047 6.7492237 7.4583325 -2.4703631 -4.367596 4.922817 1.2257599 -3.454351 -2.1824083 -0.8234015 -0.27616513 7.515498 -2.4798262 -0.8420003 -1.3569005 7.0468364 2.1377108 5.553346 -2.357747 9.396094 -1.3397912 2.8754277 -9.378766 1.2873875 -1.3324463 4.3282104 4.389063	8-hydrazinocarbonyloctyl 2-O-methyl-alpha-L-rhamnoside is a glycoside consisting of an alpha-L-rhamnosyl residue glycosidically linked to an 8-hydrazinocarbonyloctyl group and which carries at O-2 a methyl substituent. It is a glycoside and a carbohydrazide. It derives from an alpha-L-rhamnopyranose.
126456522	8.5277405 25.405409 5.4386024 -7.8287463 6.6425877 -28.110687 -6.2339044 15.964255 1.0063157 18.113823 22.065517 -18.228788 0.7356417 10.446337 7.5017686 -10.881604 11.102089 2.8142452 -41.960873 15.976371 -19.335844 -19.404266 -20.266 -21.463125 -20.183483 11.625002 5.1830516 25.537594 -9.445018 -18.097471 0.46426556 -3.3903725 1.5037856 18.862104 29.107948 10.997614 2.7257314 25.321592 0.21880001 5.2606077 -11.884138 -4.0885677 -5.7269707 -8.569318 -24.635946 1.6460481 7.0778394 2.0545986 -3.5671663 14.498612 25.05779 2.490603 17.562372 14.96729 21.133356 -8.855308 1.1721869 0.047998965 -8.2733555 -15.67983 5.40168 -18.864851 10.341721 24.963438 -3.2914321 -1.3047647 7.228401 2.2803884 8.861579 -3.9993584 2.8167195 6.13668 -23.945875 10.683442 -0.04178494 4.819111 -20.891056 16.442179 7.409358 7.5308375 -11.1265135 -9.076941 1.0365137 16.233967 3.3931854 -2.7278774 13.004251 5.9751325 22.720934 -17.287985 -2.738967 1.2383977 13.34457 1.3449674 -7.8691473 -2.1245713 14.7902 -1.6457196 7.9404545 4.8830867 12.940648 9.558653 -16.727987 -1.7401493 -4.831689 2.5730822 2.1528826 0.23342861 10.775712 27.19646 -20.73213 -2.2189953 -18.486044 -6.4667993 14.306567 -2.076562 -8.239996 6.6781287 18.718603 20.354315 26.942778 -0.042583264 -23.833948 -0.24007662 18.131899 -36.15779 35.855175 23.570702 -8.321831 28.804054 19.820393 -4.2416453 -21.525684 22.909048 34.58511 -2.0040066 11.566381 1.2258452 34.611717 21.132095 -3.7838964 -5.705056 7.075535 20.276075 34.55219 -31.801146 -10.174808 34.299244 -30.40534 3.7018414 16.518965 -0.33879 -31.19437 5.4067626 -10.021349 8.001306 21.227516 27.212622 34.950855 -15.26815 -23.239002 4.4500837 -24.317219 -13.342103 15.386096 -10.246727 34.11182 19.549614 -18.572067 1.5817502 7.520365 16.84727 12.709753 -4.592789 0.35177884 -4.430416 32.635086 12.111921 -6.496474 -6.5831995 0.39260745 0.1577422 -10.16313 -2.0970583 20.809713 3.1176941 -3.1595457 -7.071014 6.168173 2.3879704 16.353321 18.41168 3.5860713 -4.8445745 -2.8479664 12.6873455 5.86012 -0.43556553 1.6925396 0.60896015 -8.039201 -9.807149 14.194696 17.014095 6.4718566 -0.736747 2.1219416 -7.4882336 12.154067 11.499289 2.166547 5.7240686 4.563609 -4.3066473 2.9279244 10.832275 -4.6031895 3.5735192 16.573895 -5.5590506 -6.531304 -3.013526 -12.089987 11.7343645 -27.299528 -7.7117453 -13.335061 -0.11953763 -0.96139055 2.1572876 3.267442 12.867096 -7.0973177 -8.538397 0.25333846 2.4977064 26.580345 -5.7704053 -10.388662 -10.356051 3.7954972 -1.5352592 -0.933889 -6.4654117 12.346939 1.4457188 0.74441344 -9.955078 -6.541929 6.8142977 20.605791 9.536932 3.3127155 2.7812412 1.7335294 6.374409 10.979454 -24.34846 -13.542643 -7.24 -1.1885383 -13.308371 -6.9157076 -4.991278 8.2889 -3.3714728 13.792527 -0.43556255 15.633772 -8.081387 -4.261587 4.7800317 13.02982 -1.8631887 22.040857 16.258549 -3.9306536 -13.201633 6.2159386 -0.7882402 -2.620812 -2.750097 -10.033316 1.940778 17.714312 -5.93839 -0.43924004 -10.778166 15.977715 0.27140877 16.969587 -3.9695017 20.483835 -5.8320346 6.746029 -19.389286 0.07139631 8.724408 7.057163 9.489406	5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 5,6-EET. It is a conjugate acid of a 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA(4-).
139036265	-0.10314362 5.8440623 -3.684466 -9.185731 3.271935 -12.08208 -4.9272575 6.8017545 -7.444702 5.112256 4.381402 -14.098253 -0.28514504 -7.287559 -5.1416483 -6.892226 -0.86462986 -1.9141366 -13.040542 3.670895 -7.813299 -5.2849493 -4.924265 -10.186641 -2.5050693 5.228014 3.0091946 5.257594 -7.1764293 -10.024606 -0.29703328 -3.0758882 1.2099326 9.272404 4.445956 3.279149 -7.1195097 7.2241783 1.9211062 11.801349 -4.891267 -1.8759149 -4.1072955 -0.37759393 -15.324674 -0.77498865 -3.7177584 4.0057063 -5.4902763 7.865951 4.2458696 3.0042052 0.90549165 5.6254086 5.9064875 -2.0162058 3.5817275 -0.7320251 -1.5947902 -5.5955334 -0.07106219 -6.1808915 9.472695 6.364268 -5.6593156 6.601136 6.23343 4.5986547 -1.2893398 2.945681 3.9102018 6.2622905 -11.629553 1.4905943 -5.824232 -1.4077647 -4.146908 0.043612227 2.4381216 10.819886 -11.489337 -7.0589056 -7.345625 10.174239 6.3907146 -4.2811003 1.4822516 7.2781854 9.004156 0.0025708303 -1.9487616 3.7241826 -2.9435482 5.121637 -2.8518732 -0.45672262 0.07509367 -4.517676 -2.2801938 6.1098557 5.426176 5.532897 -6.1469455 -4.458285 -0.35064316 -3.3309186 0.82608616 0.61039823 -0.2618485 8.190086 -8.020493 -0.8872797 -8.732024 2.5522826 4.2261558 -4.4767838 4.7435365 4.434779 3.6812208 8.799046 5.1654525 -0.5769354 -8.073595 -0.27284256 1.9916873 -8.97465 11.986942 14.129254 0.59962934 3.499423 15.177865 -1.7241724 -4.5184045 9.719755 6.6088142 -5.239226 -3.0650136 1.0325899 17.014482 -1.1126806 -2.3700082 -3.995281 4.373669 7.6560698 12.826547 -12.691202 -5.58526 11.278124 -11.901144 0.8041426 5.062818 0.615952 -3.260666 2.374233 -2.0996673 2.1656277 11.271352 8.061889 11.125336 -2.9974682 -12.512089 -0.3762669 -4.4514613 -8.399849 5.439168 -7.764278 14.472973 5.8596463 -5.1261425 0.63227725 -3.3507855 6.864201 2.552743 0.8605578 0.49514568 -5.5888896 16.064201 10.249249 -14.325515 -18.602743 7.205515 -3.037177 -7.218801 0.53482884 9.626624 6.370657 -2.880125 -1.6716316 8.097168 8.604946 12.805003 11.191746 1.6424686 -4.772122 -7.824789 4.166447 3.5752115 5.78197 4.4240556 -2.3261902 -9.681507 -7.3286705 2.5380483 6.0328803 0.1592356 -5.29226 5.4295564 5.363658 5.9404597 5.4384727 -0.58780223 2.81601 2.2485695 -5.2977138 3.8685944 3.7171516 -8.669193 -1.4134445 7.1355267 0.3929116 -0.2491829 2.6064079 -5.870858 5.4760156 -16.46481 2.2999985 -6.362001 -1.5156158 -11.046315 7.9088616 -1.9707413 2.1840703 -11.790696 -3.6937957 2.422356 6.7938385 10.147976 -1.6507492 0.3478975 -0.15181655 4.376507 1.0634934 -0.5024238 0.04634773 1.8679427 -5.327058 1.5271802 -1.4989315 -2.5984354 6.096395 10.563013 1.0212773 -3.6216094 7.627901 -1.9627862 4.3137894 9.218214 -9.480843 1.4882619 -2.7278154 3.0432982 -9.200464 -1.2534704 -2.0620666 6.424129 0.8331567 4.7084713 6.04898 8.7087965 -4.2773733 -8.259058 1.21086 5.7655907 4.383484 5.921434 1.5370717 -2.1049798 -0.39170775 -0.78230053 -1.5071486 -5.9286404 -4.3514414 -0.2377636 -1.7095143 9.728253 -2.125372 2.280388 1.0492862 3.3712645 -2.9141276 12.541982 -3.1763475 5.7254233 -2.497311 -0.156091 -9.907484 4.900804 2.1991334 5.8678393 6.8276353	Gln-Lys-Arg is a tripeptide composed of L-glutamine, L-lysine, and L-arginine units joined in sequence by peptide linkages. It has a role as a metabolite.
5790	0.75832176 5.169688 -2.0816379 0.4561394 0.6170143 -7.2134533 -2.118266 3.5287995 5.688582 0.758922 1.4342096 -4.5624576 -2.2131672 9.106443 -0.32812527 -0.6014832 4.232196 -0.77060956 -12.923807 6.455779 -4.204799 -6.096646 -4.9253597 -3.2173705 -3.814075 -1.236795 0.34316668 4.3464866 0.34338045 -3.7504625 0.18482432 -0.045541316 3.088666 4.376212 6.166265 1.5215801 1.878446 3.4072773 -1.9636368 -2.1911273 -2.3179688 1.6561114 1.5859736 -1.5613394 -3.164647 -0.008371569 1.0516957 1.271189 1.545472 2.9756982 4.130385 -1.7132908 3.0035026 2.7773495 1.4137863 -2.0074556 -1.3499533 -2.4398308 -3.3261776 -1.4040576 0.8916903 0.24446717 1.448123 3.0033138 -2.8904586 -0.108613305 0.74177045 3.8018403 0.985033 -1.2386315 0.72205985 1.8507924 -2.8777697 0.8453208 -1.1874725 -2.8046396 -4.150076 5.8589945 4.4911094 2.6755366 -1.6922439 -5.4782343 1.4435786 2.8427382 -0.7061163 -2.2161167 5.1268053 1.7087673 5.667966 -4.207222 -2.070809 -1.2938814 0.85179466 0.75748205 -2.0810323 0.7714053 2.2401652 -0.5857577 -1.8941342 -0.7057071 0.3810951 -1.2462612 -6.963339 -1.4078016 5.4484177 1.6075168 1.1580988 0.03897834 -1.2520509 4.2561903 -3.5469553 -0.40482348 1.851224 -1.3237705 5.936355 -4.61681 -0.6614257 0.89581573 4.525328 4.4473033 5.4592113 -1.3235339 -8.841354 -2.4857569 4.4739933 -6.2333417 8.188175 3.299554 -1.4772888 4.500589 3.5833127 0.7670152 -9.073519 6.8953133 12.016608 2.2532458 4.9328394 -0.22439441 5.4107704 8.280504 -0.017979592 -0.97186786 2.161061 4.0552974 9.837949 -2.3141694 -3.936123 8.12495 -5.7430506 0.49360448 4.9511566 0.909609 -9.703076 0.19963458 -1.3996004 0.60789484 9.318045 4.370697 4.5551586 -3.8014321 -5.2893143 -1.3605307 -8.830392 -1.403302 0.6584418 -5.162957 12.284027 2.6420696 -4.7488203 -2.2139225 1.2880266 0.17696083 6.6426063 -3.2173085 1.7720578 -2.0524256 6.0739174 3.2849994 1.3196212 4.150247 -0.32951096 0.83887386 -2.2392786 -0.33290073 4.3594027 -3.4728708 -1.4350463 -1.4246352 1.3734301 -1.4154623 6.312919 1.3334644 -0.32024926 -1.1383632 -2.2876873 3.7787354 0.65731245 -1.8539795 -1.6342633 1.9964994 1.7274622 -2.8027272 2.2235656 3.805004 2.584756 2.1245642 0.42405516 -3.9247267 2.4462297 3.0837185 2.8516226 2.5878503 -1.5991057 2.9261239 1.6614308 3.2797523 0.12394595 1.4584484 -2.5956466 -3.80024 -0.8313283 -5.8697333 -3.242466 0.8608722 -4.460981 -4.91164 -2.4043248 -2.220789 2.1236649 -2.7304108 0.9307122 2.95167 1.6627505 1.704227 -3.0472405 0.21191704 3.8008087 1.7375928 -1.3997636 -2.293719 0.3754769 -5.407581 -4.8004117 1.4579254 2.642281 -0.38883728 3.2961216 -0.20382223 -2.5620563 -0.6259085 4.287954 3.890005 0.60355175 0.66966593 -0.76985025 2.764836 1.4401846 -7.996461 -1.5210087 -0.8766757 -3.046642 -2.249148 -2.627675 2.509774 -3.2834756 -2.6471305 1.652149 -0.13411048 1.5795262 -0.1282406 3.09257 1.2977753 1.0240009 0.69902533 7.774095 2.8999238 2.2504048 -2.5455976 0.087394774 0.037160054 -1.7871617 -2.7232053 -1.7292469 1.5056684 3.0217988 -5.3508334 -3.489771 -2.2964008 4.32031 0.88909507 -0.4218514 -2.8594868 10.635175 -2.0921476 0.39570367 -6.6923256 -0.2555946 0.048055038 1.4191139 3.0377932	Floxuridine is a pyrimidine 2'-deoxyribonucleoside compound having 5-fluorouracil as the nucleobase; used to treat hepatic metastases of gastrointestinal adenocarcinomas and for palliation in malignant neoplasms of the liver and gastrointestinal tract. It has a role as an antineoplastic agent, an antimetabolite, an antiviral drug and a radiosensitizing agent. It is a pyrimidine 2'-deoxyribonucleoside, an organofluorine compound and a nucleoside analogue.
44140624	-2.9188912 10.067876 -1.9542391 -11.974577 -2.5314898 -21.722229 -14.599119 10.772735 -6.9726415 5.5746837 18.198433 -18.001804 -0.18680117 6.861805 8.695806 -9.516556 6.9390125 1.6517489 -24.614977 9.315256 -16.336655 -14.936991 -3.3889227 -20.668985 2.3153396 7.8494534 -1.5567089 21.523968 -3.3697531 -21.997799 -6.57897 -14.074636 9.070842 13.483167 -0.116943404 14.977922 2.129134 19.20366 1.5063134 8.972259 -14.382536 -2.638832 2.0567117 -17.76758 2.2050273 -0.22457325 18.360622 -15.610344 -5.8435774 7.11589 22.375374 -4.0150347 17.350506 16.411737 5.4443703 3.9973085 -5.906656 -10.640926 -11.709374 -0.3756582 2.2101052 -3.379655 -6.73729 5.8091354 -2.4759054 3.080532 9.892097 2.3273387 -2.1859043 6.019655 10.226003 -0.20113607 -9.588161 0.5242094 -14.028328 -6.737877 -10.105417 13.145917 24.336273 19.408182 3.836175 -17.155031 -4.2012234 -0.09159283 3.455136 -7.068522 -3.448762 9.684958 17.98367 -0.56527096 -6.600281 -7.948022 -5.5818977 0.7954518 -1.8806348 8.713946 3.8140793 -4.4838595 -11.133878 1.5475776 1.7396274 -17.744846 -18.951654 -8.559269 -2.0179052 1.5014027 1.0217814 -12.640019 5.2028728 9.327524 -12.539165 -3.4393156 -12.791507 -3.3883922 18.935398 -3.844287 6.2114487 0.887558 1.0756528 18.6551 18.804266 -10.528759 -13.337334 -7.0592613 17.581388 -22.69167 19.524511 18.22502 -3.918642 6.3509827 15.032055 -7.291863 -25.221415 11.079091 24.315666 18.611301 -2.3108335 -14.045041 18.10057 12.573195 -8.634975 -4.1655245 -3.5779724 7.734702 22.464743 -24.106789 -4.9844875 10.186612 -9.726367 1.7287909 20.457405 -8.756813 -31.2946 -0.39640874 -3.301731 1.1991823 19.77452 -1.9430505 2.2261655 -12.076221 -12.316187 -0.6960298 -12.779934 -10.579964 17.902723 -16.714905 28.7626 16.06878 -15.182183 -2.3851876 1.0587018 -0.5351831 20.438293 -3.6909275 10.123797 -8.554234 15.753232 6.208629 -12.843352 0.89817065 15.585818 -2.307173 -22.598822 -7.0085764 6.6362095 -0.50789857 -23.496128 20.486513 -0.7361936 5.229811 22.130718 2.8252544 -0.23385862 5.806984 -18.364197 -5.3751454 14.485746 -2.7274802 -2.105167 -4.815371 -5.0040197 -23.460049 6.1387687 15.4468355 -0.2670234 -2.0299609 3.2042935 -2.7589612 9.644591 9.036532 -11.956994 19.310474 9.061824 -3.7177248 19.07976 -3.9816084 -10.170229 4.1897717 -0.46268916 0.37560502 12.151548 -19.15131 -22.072308 0.29210275 -19.923069 -4.335456 21.694693 -11.679633 5.600373 -12.446478 10.616478 25.215902 2.9597363 -6.917576 -1.6217831 3.431149 2.2015045 0.7238271 -2.4195561 1.5467805 10.8430395 -13.359694 -17.653036 2.660985 1.601682 -11.561612 15.865254 8.839273 -14.67828 2.6912198 14.768846 15.780412 14.373547 1.9180954 -15.797633 -3.7570324 14.149689 -8.975243 4.6923704 -22.071178 9.157056 -14.083696 -1.3037486 8.766018 -14.258051 3.712059 -3.9741633 0.9910189 6.7252126 6.895598 6.110466 -4.4408913 16.99257 31.919867 31.991165 -9.275282 8.041069 11.344535 -6.271416 -3.2109923 -26.066362 -18.624262 -13.395956 9.474998 15.516827 -6.6758595 11.805425 -5.317734 14.119046 -3.2194188 15.128071 6.3809214 18.891422 -12.6052065 12.39809 -14.050966 4.7481318 5.564903 17.162907 12.223867	Calcium green 1 is a xanthene dye-based amide comjugate. It has a role as a fluorochrome. It is a xanthene dye and an organic potassium salt. It contains a calcium green 1(6-). It derives from a fluorescein.
70678623	2.5615752 12.120359 -1.7454123 -20.455956 -7.8546405 -17.141823 -5.4318247 12.9749 -1.9003986 20.725637 17.87551 -13.720305 10.31232 9.13422 10.54991 -18.648985 11.865366 -1.3512713 -38.01824 -7.7192183 -3.9720619 -20.970858 -16.42163 -23.579876 -14.764715 -0.9929981 8.0403 40.116478 -12.30133 -18.926538 -3.6072125 -2.4447813 6.7067523 9.945423 30.591324 11.922465 -2.122529 17.22641 1.3257837 0.6217749 6.162979 -5.336238 -1.2659466 -18.175549 -22.114258 9.089892 1.4659421 6.8114886 -4.5972247 17.678007 24.024807 -10.6673355 25.362803 21.545393 22.09458 -9.393258 -8.707108 -2.9674673 -7.1047835 -17.729458 15.21622 -18.261192 4.2782626 27.322968 -11.865348 9.7439 10.268212 -7.5730247 20.334864 -4.5758505 12.372995 12.911705 -33.69393 7.699054 -7.8250985 -0.059495047 -25.327482 10.430863 9.707458 -9.844784 -19.356705 -4.7416725 -10.326484 9.888841 6.151 -1.1317232 10.167033 -2.060518 20.673569 -6.83249 -3.9395537 9.3222885 22.236769 5.0759993 -4.592668 -1.6429948 21.004395 0.64723444 11.135232 -4.4647107 14.356769 0.6788089 -23.662727 -10.703975 -9.772893 10.4883585 -3.0037155 -5.408873 15.717799 16.498974 -15.08065 6.9298882 -25.069538 -3.776447 2.1045349 -11.185704 -12.786522 8.860086 18.73815 30.494871 27.440336 4.3464794 10.440926 8.695139 8.499473 -45.597 30.214556 27.178095 -8.307059 26.678303 14.988484 -2.0729382 -28.915415 22.42917 31.38111 -3.9176798 2.982475 6.444107 51.407894 27.310268 -18.318493 -0.63071996 -2.913549 19.50845 26.120977 -58.00126 -7.8734517 19.785845 -38.972416 5.4916267 -7.578449 2.1091442 -41.48255 15.404069 10.404587 -1.7810731 22.979498 35.106777 46.721893 -16.705158 -41.67369 10.502529 -13.690838 -21.958847 11.100093 -5.5899997 16.786823 27.356045 -25.0468 6.6619453 15.363625 30.962688 1.4113559 6.937346 -16.098637 -9.530833 37.00749 27.3276 -11.422153 -15.771077 -4.48868 2.8720462 -22.269949 -2.2812643 19.755537 5.781977 -9.112865 -1.667881 2.8255782 5.081319 5.1939516 34.769672 11.867711 -6.6427226 0.77263117 6.5813966 18.284254 1.8101146 3.7920146 11.801916 -6.5482874 -1.2060467 15.013626 20.616781 1.0090833 -4.556877 5.651135 -7.9613214 8.902649 7.757647 -14.31252 6.3260317 -2.6356654 -21.992441 5.8863974 -2.4427855 5.081522 -1.9634026 25.044468 -5.885191 -2.7173705 21.713593 -18.33841 15.04736 -31.506546 8.420556 -13.158909 7.1995497 -0.33256352 9.208873 1.9428406 8.296822 -10.270086 -14.750615 8.126501 3.698307 16.015999 -15.058382 -16.860495 -21.663065 -3.0977173 9.457523 0.6913766 -13.106482 1.2268476 9.343787 0.49991763 -2.556339 -8.737681 19.119741 9.576737 -0.3268384 0.4294584 5.085251 7.0227017 -2.0186887 12.524564 -21.93002 -10.181551 -5.4909554 -5.68438 -27.068419 -8.223172 -1.9372072 5.3057675 13.279613 11.876215 10.742571 16.352121 -9.004971 -11.365569 -3.921054 13.75676 5.87384 9.627623 24.993124 -2.4116132 -4.419337 13.973967 4.528303 -21.575747 19.600773 -16.223078 -5.221984 20.629192 -8.393805 -4.60164 -7.696136 28.698805 18.103601 24.460455 5.884429 20.354496 3.4525547 2.3824902 -21.5613 1.0599059 11.129719 11.129088 8.908817	N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol.
3081361	-0.8609606 6.2480845 -2.9353323 -4.957016 2.6440263 -7.933906 -11.586826 4.854958 -2.1845956 3.8198237 7.7848644 -10.222929 -2.0334792 14.882881 5.5463715 -1.010973 6.7640305 0.43733415 -14.100353 8.593159 -9.51023 -0.8834668 -4.9142942 -9.073921 -3.7932725 -0.16132881 -1.269537 12.945796 -1.209515 -3.375948 2.9032254 1.3971744 4.460628 6.5120363 2.994204 2.7578485 3.8096375 5.2121587 0.3950645 -5.1414084 -4.5363 2.56489 -0.22501981 -5.1228256 -0.05231668 -5.3240957 9.392446 -7.1799226 2.4158485 5.8722115 6.92357 -1.7793813 5.4854803 4.3788614 -1.9731327 -0.35236716 -2.5653358 -3.2109542 -7.3294206 -3.490201 0.1651965 -0.39472574 -2.6744933 3.738445 -0.97862005 -1.3426298 0.11769317 -0.8943348 0.6699531 5.423581 -0.8928823 0.11390947 -2.3031616 0.80224586 -2.9272802 -0.8656085 -4.303739 11.715194 11.969702 8.201534 0.6121543 -5.235509 0.057212442 2.989373 1.3081784 -4.0191693 1.630928 -3.7925563 14.729572 -6.446378 -4.4388885 -9.394769 -0.25471532 -1.4365014 0.7847334 4.958831 -0.23442568 -2.054751 -4.7953563 2.626446 -1.1141661 -7.5511823 -8.887293 -2.7645998 3.638704 3.3331308 0.7691236 -6.451551 -0.28609586 7.0942183 -6.099684 -1.7522076 -3.9835422 -2.3951561 11.671765 -7.778593 1.3150764 3.4024365 6.146376 8.35761 6.355133 -3.6074421 -9.230914 0.63168484 11.918067 -10.175583 13.719001 7.508648 -3.3689265 5.353116 6.5989304 -0.9032681 -14.577242 6.57828 13.420676 6.001039 0.37610403 -5.4911857 4.5368047 9.439544 -4.29411 -2.1601937 0.42305225 6.868164 9.144077 -8.629855 -5.1235037 6.7128386 -10.592503 3.17073 8.068643 -4.1305776 -14.138031 2.322544 -2.248673 -1.2133439 7.301724 2.7340117 4.1456146 -8.245842 -3.861863 -2.5191388 -10.33969 -3.3941805 4.2979274 -8.3338995 12.374383 4.7361274 -2.507289 -4.002694 -0.9723331 -3.4482536 11.7141285 -5.709549 6.7252173 -4.257336 1.27783 1.1029502 -5.4781723 3.15833 8.050111 1.6737133 -2.5106556 -3.3264573 9.702254 -1.9714912 -5.4855056 3.716661 -1.3511717 2.5623462 11.573159 -4.1250997 -0.14555195 -3.745529 -6.0586953 -2.006781 -0.7939056 -4.0409803 -0.19690835 0.21418598 7.4748535 -7.0277205 4.7471447 3.1407647 0.769627 5.17233 -2.1679528 -3.0844655 5.811643 6.189765 -4.1377454 8.414076 2.8548725 5.4417863 8.732171 4.519216 0.23428942 2.5553846 -5.7232056 -1.0654272 8.712229 -14.351705 -9.520205 -4.674253 -7.8871913 -2.4650292 7.6225815 -6.138413 2.9242518 -4.4374514 -0.80332077 9.226399 3.6395917 -4.739299 -0.43025297 3.8403203 -0.32560045 2.9385095 2.7249284 -0.85820735 2.2077909 -9.420569 -5.56689 1.4867945 -0.5230533 -0.9189384 5.5149293 1.7250313 -5.926229 1.0102834 4.359858 7.08705 12.798418 -0.93473756 -9.117538 2.3650558 4.390252 -10.722036 2.5738094 -9.368411 -4.635202 -2.8723195 -6.354028 5.8972883 -10.271838 -1.1385063 -4.8621073 1.3909702 2.1681106 6.0759068 3.408163 -3.392634 2.6328857 10.0667715 18.343231 -8.3701315 2.3107653 2.319545 -1.1591847 -2.847413 -11.012425 -8.038708 -8.140666 6.55176 4.8375063 -6.8263984 2.7667184 -4.329557 5.286195 -4.0113463 2.2301886 0.48000836 12.085961 -6.201882 3.6107404 -8.664355 0.51324415 2.4551172 0.23233697 5.949515	Vandetanib is a quinazoline that is 7-[(1-methylpiperidin-4-yl)methoxy]quinazoline bearing additional methoxy and 4-bromo-2-fluorophenylamino substituents at positions 6 and 4 respectively. Used for the treatment of symptomatic or progressive medullary thyroid cancer in patients with unresectable locally advanced or metastatic disease. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is an aromatic ether, a secondary amine, a member of quinazolines, a member of piperidines, an organobromine compound and an organofluorine compound.
21602383	-3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050888 -18.814169 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.4701476 2.0028827 -7.3593216 3.0551581 -2.3432438 4.103201 11.104005 21.169403 0.19313955 -6.791571 12.531484 3.3900175 0.27957857 -14.058364 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604293 12.765241 1.8578577 18.888317 0.13692938 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356168 1.573558 6.6827936 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320815 5.235711 0.20912445 -8.515176 -20.865133 13.982512 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194479 -0.50835365 -0.63993895 4.3442273 -1.9256669 -6.2689633 10.866376 4.1968827 -0.30989927 -4.5699625 11.990113 -0.7918539 -17.53771 -0.68950176 11.661287 5.105915 -1.4943488 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235924 -0.11029625 5.890707 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.364278 19.973494 17.067009 -10.590509 0.04394277 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.114836 -12.43861 5.012711 0.21614577 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042692 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.9727205 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.791122 -12.452092 0.31195474 1.3533102 -4.8303947 4.324677 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937426 1.5452788 2.6700692 2.8579865 1.4173591 -1.9017885 6.8841615 16.625664 6.6409173 -1.3276873 -2.8442116 0.79358375 -0.20725217 10.266161 2.808643 -2.8236964 -9.599148 -4.775314 -6.601723 10.438602 -3.0960484 0.46708816 6.4870367 -8.092991 -2.9375007 -1.3452017 -0.98474777 12.499078 -5.117874 -12.32497 -11.976738 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162158 13.570318 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291193 -2.8568513 10.682803 3.3170168 1.9003752 -8.680938 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.244109 9.2020035 6.9119062 12.634853 -2.5598238 1.4023803 1.0362085 1.3544111 1.3557963 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277057 -3.5611424 2.8585973 0.028369233 12.695848 -11.488305 -7.4234776 -4.991064 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-GlcpNAc is an amino trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Galp-(1->4)-alpha-D-GlcpNAc and an alpha-D-Galp-(1->4)-beta-D-Galp.
8685	1.4884244 1.7445346 0.96995777 -1.104073 1.891176 -0.4816298 -0.17505227 2.5378194 -5.38023 4.246245 4.3537655 -4.044251 2.6661944 -2.0425358 0.35286796 -2.933301 0.33522934 0.1978063 -3.6892889 1.8699051 -3.3911095 -1.033367 -1.6321843 -5.9914765 -0.932673 3.9722745 0.36440945 2.3909187 -1.4067838 -4.7317247 -0.03261239 -1.1816971 -2.5686276 5.1508617 2.8793678 1.3448496 -1.6578227 6.6642528 0.53168297 2.0800543 -1.458705 -3.710648 -1.1437137 -1.0445327 -3.454364 1.318097 0.013179809 -0.39244944 -1.1984367 2.0673587 3.1073542 -0.25720686 1.5500156 3.3148658 1.7452365 -2.5042262 1.6521904 -1.6601583 -0.85208786 -1.3934313 -1.426743 -2.677235 2.5135193 6.3789673 1.6318264 1.5978262 -1.3977615 -2.3195581 0.33925426 -0.42056823 -1.1697737 -1.2383387 -4.8238 1.7179859 -1.2807779 0.5364417 0.10803911 0.64481336 2.3229907 0.066702515 -1.2727138 0.5176357 -0.9818447 4.212885 0.74644566 -0.29721767 2.4642792 1.4650135 3.7565694 -0.61922306 1.5164313 4.4089127 -0.42247987 0.12060991 -0.66465706 0.49486333 1.0814887 -1.3970511 4.4853234 2.444617 1.4580157 1.7327354 -1.1971644 1.5162853 -3.4076853 2.247249 2.7008128 0.25289896 -1.0246824 5.9995165 -2.7923965 1.1741358 -5.1809745 -2.3148942 -1.2022092 0.22202447 0.14451434 3.5387974 0.38169113 4.063976 4.4456663 0.6035308 -1.6134102 -0.46414468 2.0820305 -6.0707054 4.774739 2.9628603 2.2127924 4.5820694 6.9197946 -3.5984154 -4.6625853 4.515951 2.7870913 -1.0138264 1.5705317 0.15613076 5.51414 0.20521225 -4.0158606 1.3360664 0.83785844 0.63640034 2.583384 -3.7458072 -1.6138479 3.5077326 -2.8101034 2.4654875 0.0062791407 -0.40062332 -3.173055 1.7356423 -2.1341763 -1.8012838 2.1737578 2.1267624 5.323096 -1.5811052 -3.6278028 -0.55436695 -4.4469337 -1.4426652 3.2946215 -0.51786375 3.5828643 4.9770145 -2.9991193 2.9766943 2.1170435 2.9206681 -0.022765093 2.1860948 -0.4706197 -0.76223016 6.1855407 3.3059566 -6.213378 -4.2782583 1.5543263 0.77197933 -1.510747 1.9703399 3.4637058 0.71145785 -2.0482786 1.637953 0.60121447 1.9507257 2.4399734 4.3843536 -2.318276 0.73305553 0.44632944 -0.1639654 1.617587 2.338386 1.8658434 1.6247474 -0.12933055 -2.230951 1.734175 1.662352 0.108182594 -3.0108914 1.0373183 0.79171443 -1.0371544 2.0277514 -2.928141 2.1410265 5.179384 -2.1841125 3.286618 1.1030767 -3.8620367 0.6646929 2.2590513 -0.85191715 -1.0407871 0.64524734 -2.0350177 2.4692743 -7.6021724 0.24379174 -1.2685149 -0.121228434 -0.96442205 0.45667458 1.1139358 1.0481068 -2.9749973 -1.962424 1.2500254 2.6631384 1.7816677 -0.79845524 -1.2400467 1.2682811 1.3389333 -0.3864119 1.7618089 -0.9630182 -0.77791256 -0.16695994 2.7895873 -1.3456727 -3.4848738 2.7788906 2.7975636 0.0072407275 2.3959053 2.4551985 0.34171355 -1.233664 1.9089884 -3.1468444 -1.776552 -2.1294134 2.0558307 -0.9833788 -1.7182229 -2.5717883 2.7122347 1.8640958 2.465306 -1.2397625 4.6374803 0.7187975 -1.3380879 -1.9295243 3.3527794 0.9689623 2.0205634 0.12822056 -1.3459663 -0.039405942 3.298511 -2.2825277 -1.9318722 -1.9339492 -2.8966653 -0.7800765 4.0495195 1.8821573 2.9330409 -1.6728997 0.91630465 1.6895655 3.674357 0.41562873 2.762007 -1.4884759 1.6055646 -5.1476088 1.8070924 1.9059336 2.939565 1.3825157	Dibutyldithiocarbamic acid is a member of the class of dithiocarbamic acids that is dibutylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of a dibutyldithiocarbamate.
56329	3.493865 7.866961 -3.1328137 -5.7361884 -2.4668088 -5.972651 -6.4206657 3.1208344 -5.55643 4.1079316 6.1369753 -7.405583 -0.4527365 4.46289 -0.9730699 -2.4694834 5.3133388 1.5529687 -6.1265516 6.5175486 -7.2156696 -0.250835 -6.9862432 -7.3343797 -3.6031344 -0.45331323 1.2234625 10.405918 -3.7865937 -5.7959394 -0.4107265 -1.2435473 0.06612623 6.098065 5.6221757 1.4189459 1.9528735 2.5636559 0.63677984 3.3209982 -6.450187 1.778796 5.5242853 -0.97664 -5.6129236 -1.8692646 5.358569 -3.7279525 -3.5562997 2.8345037 8.329236 1.3606634 0.64906746 2.3779452 -0.061211675 0.8969737 -0.41381663 -1.21224 -5.109913 -0.4495158 2.6322796 -4.471112 0.21025933 8.031499 -2.498031 5.41283 0.1889319 1.6765797 2.0560546 2.392886 -2.3246737 3.4357412 -4.6228023 -0.37196654 -0.91101354 -3.3351355 -3.2783794 9.401639 4.5057335 7.7430863 -6.2682524 -5.644078 0.37937456 7.1582932 2.4084027 -6.8184447 3.4886951 -0.7724743 13.697794 -4.912184 -0.23328242 -3.9357722 -2.6680155 4.1278377 -4.1485405 4.9090066 -1.4624377 -1.4836407 -4.7712464 1.0258822 0.60218996 -4.7998514 -8.015178 -2.6442504 3.0053778 0.6065841 -2.6727667 -5.3312902 -3.5787878 7.4335637 -2.9848168 -3.3591192 -3.5222406 0.5795766 6.9344916 -5.6094103 2.000913 2.6866782 5.2491274 6.385988 0.41832864 -0.41861385 -6.852512 -1.2707542 7.225393 -9.485695 10.15243 8.63875 1.365624 4.0757856 8.3484955 1.4597191 -11.9616995 8.225553 9.832596 1.5140457 2.280827 -0.5896024 6.77143 3.8575525 -1.9032726 0.072719276 1.3183206 5.629298 10.089464 -7.065862 -4.9513693 8.931876 -4.6802926 3.1285086 5.462098 -2.966692 -8.03239 1.8245894 -1.930102 0.0049701473 6.57274 3.6092124 6.080715 -5.564289 -8.939089 -0.93869364 -10.637852 -4.115081 -0.77502173 -8.957697 17.144684 6.6703153 -6.273625 -2.7306416 -2.1148846 0.72414 6.6235695 1.2638829 0.34559518 -4.2810793 6.0773864 7.0010695 -9.751375 -3.5545127 7.631496 1.1505655 -7.3224673 1.1640015 5.720316 1.0303301 -3.1784725 3.0259545 -0.11292643 3.9279804 9.646169 3.7616324 4.1244555 -4.414589 -4.723671 0.5461032 3.8673296 1.3366725 1.687075 2.0808182 0.43782577 -6.7433414 2.341747 6.7151103 1.6488934 2.3272738 4.7786794 -0.3936691 3.2869692 8.50646 2.141564 1.2569045 1.9643908 0.17285462 6.216967 2.551082 -4.7390385 -4.177577 0.3753972 0.85397655 5.085159 -6.9077935 -6.077154 -2.2931018 -9.982285 -2.0001795 -0.31864297 -1.2329314 -4.1854615 1.7232258 0.03791327 3.31388 1.0369477 -0.9394098 1.1533818 3.7087977 1.0149391 1.4148732 0.71367824 -1.7528976 -0.8454683 -6.922339 -5.8791714 0.3794709 -3.5491793 -4.5650315 3.2314067 0.50117636 -8.356316 0.26100284 8.3698 6.1936274 4.4401183 0.84901345 -4.160033 3.6575186 6.04172 -6.8354607 0.6298478 -5.188644 -2.9975104 -1.2494096 -6.713979 0.7768965 -4.0940614 -2.8324246 -1.4294751 -0.2552515 6.609586 4.0643067 -0.41745389 -1.421531 1.9414762 6.615065 11.576535 -5.665886 -2.1564622 -1.0772431 -4.201011 -4.128748 -9.503803 -6.2845974 -5.3147483 5.3465934 5.910976 -4.3401685 0.9181471 -2.6703463 4.626683 0.51617724 5.869191 -2.6195624 9.992791 -3.6293895 0.81419826 -9.957252 1.1618141 -1.9696168 0.38873124 5.8930073	Cilazapril monohydrate is a hydrate that is the monohydrate of cilazapril. It is used for the treatment of hypertension and heart failure. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It contains a cilazapril.
65106	0.19763435 9.621587 -5.708481 -0.25886524 2.214831 -5.023582 -10.48312 2.3526 -3.9424515 4.9617267 6.149394 -8.629547 1.9302195 17.931295 5.502079 -1.7045529 3.6787097 2.5806777 -11.186642 6.088012 -8.209851 -2.623714 0.5120227 -4.8569493 -1.1892059 1.8523574 -3.619909 7.785084 -1.0651679 -3.5506775 -1.5476654 0.08243175 5.5748234 7.3526874 2.4414334 4.4178653 2.6396046 2.879946 1.213353 -4.8240166 0.42967892 2.759957 1.9808048 -8.001485 -0.3978305 -3.7049901 9.6337385 -5.111234 -0.77050066 4.081239 6.377703 -2.680921 4.2496357 3.630074 -1.2407466 -0.52408224 -3.9323306 -6.0276937 -6.3492494 0.5415836 0.19890267 -0.30781442 -2.1104202 1.0585337 -0.16640964 -1.6051929 -2.7165155 5.100438 -1.8375982 0.4433189 0.9512419 3.4388547 -2.5911584 -2.8791163 -0.057027176 -1.33727 -3.3401127 8.907521 9.731502 6.351263 4.784185 -6.589487 3.4488685 0.9756231 -1.5440158 -1.220074 2.0055866 -1.6738787 8.165877 -6.354628 -1.3166206 -8.4304 -0.7043314 -1.9143317 2.3506234 4.1132708 -1.5463701 -1.2840368 -6.958214 0.34162137 -4.616375 -9.040491 -6.5775266 -2.32475 7.863814 -0.29937145 1.6339811 -4.8546624 -0.012107544 4.912792 -5.5086 -4.6546373 -3.7479866 -4.346016 10.695689 -3.6520875 5.960081 -1.862446 1.8942795 7.396335 4.3491483 -2.5794702 -9.633552 -4.2209935 11.819265 -5.920156 9.193646 5.6226244 -1.2542281 6.046971 5.3923535 0.79056364 -11.649557 -1.2529476 10.818727 5.2126913 -0.5235667 -2.709042 1.8475422 8.632055 -4.310288 -3.0474777 0.55247706 7.430901 6.6221075 -1.7599752 -3.2923555 0.78310275 -7.8301587 3.181951 7.4669805 -5.129307 -16.66996 0.5894143 -4.348586 -2.8177996 5.654548 0.95951444 -0.5200287 -10.133872 2.499157 -1.5504401 -7.473315 -3.3984878 5.9994493 -4.144392 6.3509345 2.169331 -0.82160693 -2.037928 -2.4635627 -4.29169 6.2000875 -3.667403 6.6448355 -3.9316294 2.1241841 -1.5842562 -0.40065265 6.1241426 7.8742194 0.49466518 -4.115474 -4.098038 8.33287 -3.7291393 -9.070934 4.2378507 -0.4211591 -1.3617355 10.91218 -1.5047523 -1.805516 -4.103972 -6.7543516 -1.2961125 4.0903964 -2.0289588 -2.1668723 -2.610424 4.8636303 -10.246714 2.4407315 1.07913 1.9198903 6.254717 -0.50268096 -5.5509796 7.722296 3.1847224 -3.0725794 13.171967 3.6528652 2.932324 9.367879 3.6679933 0.0420535 4.6902175 -3.0461938 -3.9784257 4.0406756 -17.643192 -7.225058 -5.2599173 -7.532384 -1.0064094 8.211215 -7.7520943 5.0300264 -6.491433 1.5539256 11.126934 5.9243236 -6.9499846 -2.165654 1.5789264 0.8411404 1.7430109 6.1414113 -3.3686876 2.1036603 -9.908855 -5.648686 1.3349103 -4.671446 -3.592824 5.9155464 1.5721254 -1.5003371 1.7130715 2.5564525 6.568124 6.252069 1.8996782 -4.055776 2.185408 5.7062035 -4.026793 1.1858425 -8.649143 -2.7920117 -1.6392307 -10.625369 7.5290213 -13.4992695 -0.70544666 -3.5011313 -2.5633924 0.3113473 5.963364 1.0877799 1.2876078 -1.3407462 8.651318 11.248254 -6.766655 7.326532 5.3739066 1.2081398 -4.066112 -7.1775293 -9.960821 -2.4527404 9.4003725 4.038258 -4.3758574 0.17661315 -1.2295263 5.3539863 -2.0992825 -3.9367678 0.715317 8.177872 -3.4073348 1.1515192 -3.5543718 3.304857 0.8992946 -1.8473763 3.8503435	Chlorin is a tetrapyrrole fundamental parent that is obtained by formal hydrogenation across the 2,3-double bond of porphyrin. It is a tetrapyrrole fundamental parent and a member of chlorins.
16759351	4.0369368 7.359147 0.61407787 -6.523555 -0.73551613 -5.6534433 -4.934511 3.9961855 -8.183314 5.4815984 8.498 -7.6743145 3.4371958 1.048785 0.74873054 -4.531665 3.4363902 4.7128983 -11.532955 2.448903 -3.2185159 -3.9649348 -0.24179293 -10.467273 -4.5830407 5.479591 3.4878983 10.047627 -5.7915034 -6.406764 -0.24558371 -4.121936 -2.395413 5.7789574 10.68147 7.301799 -1.5256166 8.910672 -1.0286522 5.8083496 0.21103093 -7.067777 -0.63759667 -0.81502396 -8.804945 2.786715 -1.402379 2.121431 -2.0559173 3.854899 6.773009 5.124071 5.3944 5.9117975 1.8222636 -5.166422 -0.72410876 0.28570253 1.7106667 -4.464795 0.11507166 -9.498265 0.4820963 10.97359 3.3604782 0.9898003 1.5474784 -0.8274135 3.9664013 -6.4060907 4.1063147 -1.165232 -5.3081756 2.6449525 -1.9537333 1.7828734 -3.4004335 6.8118906 2.9795427 2.8935146 -5.1408973 -0.29100728 1.8592438 9.307279 1.713403 -2.0067074 -1.0338593 0.42116037 10.428921 -5.899846 2.7181938 3.8947816 6.611817 -1.645502 -0.43233997 0.55287415 -0.74778616 -0.17391074 1.3919973 4.3520637 4.5239954 1.8464463 -5.74446 -2.2384179 -6.3247604 5.985426 -1.7451583 2.3951416 3.476942 6.798686 -4.972809 1.8295248 -9.74673 -4.0929484 -0.78468496 -0.21778436 -5.1332617 6.703151 5.5879097 9.646391 11.456709 1.7039083 -0.12828973 0.9121368 6.017553 -14.843754 7.8231225 11.001718 -3.4144168 6.677644 9.871816 -5.544373 -4.157044 2.5505278 7.2999263 -4.917104 2.73507 1.190409 12.69532 1.8308988 -3.762726 1.0302874 2.3467517 5.3028646 8.908785 -14.521368 -4.7274575 8.364621 -6.9103456 -0.19070998 -0.32010785 -2.1188405 -8.962891 3.589687 -1.8400333 0.57758415 1.8784618 9.145419 13.257318 -1.5810897 -10.188255 5.4142904 -1.6282506 -5.6039333 7.9150963 0.55747944 4.605875 9.145437 -3.353635 5.4374347 0.6273521 8.945315 -0.9928658 2.4312522 -2.5203602 1.951947 12.410323 4.171778 -8.187483 -8.160571 1.9632652 1.2561877 -6.7654295 0.38835102 7.0870175 4.160057 -4.241185 -1.3890932 4.277505 7.414465 3.0681136 11.250398 -0.15181907 -2.6449718 2.3204398 4.551064 5.20673 4.3169794 6.0017347 1.6480256 -1.5523416 1.3757689 1.7537661 0.9784976 2.1145144 -5.556446 1.2202108 -3.5682287 3.358558 -1.1641861 -2.2767315 2.2283833 6.223099 -8.514896 3.5835717 -3.2516682 -2.1554816 -5.3127522 6.8313007 -3.989006 -3.310758 7.8415384 -5.101646 4.5608306 -15.343349 3.654679 -6.885179 0.56157076 -4.684736 6.3743205 2.6629748 1.8264049 -1.6560233 -4.3543468 2.4989686 -1.3136126 7.9355187 -2.2981317 -6.263969 -5.1090045 -3.1010725 -2.112723 2.0563197 -3.0956173 1.7825879 4.2590275 -1.3869123 -1.0997956 -4.7605104 8.446556 7.51209 0.79033446 -0.91266865 2.6714656 2.2985694 -5.06962 8.724241 -3.2027853 -7.899709 -4.822575 3.889222 -5.612129 -3.0742521 -3.8710732 3.000369 2.7714553 6.313978 -4.5520787 7.6187043 -2.6656215 -4.235465 -2.8219738 0.6361738 2.1991522 -0.10003418 10.850875 -1.994826 0.6379638 6.277177 -4.469357 -7.310956 4.0724096 -2.6489692 1.0304229 7.5614715 5.127256 0.833101 -2.025713 7.17007 6.455395 6.497694 1.8019907 5.1185384 -1.3523495 1.9926667 -3.8493714 2.7903655 1.0408632 3.4177508 3.1584866	5-HETrE is a hydroxyeicosatrienoic acid that consists of 6E,8Z,11Z-eicosatrienoic acid bearing a 5-hydroxy substituent. It has a role as a metabolite. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.
70678889	-10.8899145 30.866383 10.323517 -5.3706107 -1.5221605 -79.420525 6.657919 -0.18404639 41.658073 19.144419 1.6937242 -18.939445 -38.691265 20.78719 17.928724 -11.331688 23.453444 -34.134285 -95.27694 45.860672 -25.73966 -61.80149 -44.676872 -18.792025 -34.223927 10.563382 10.968899 26.757275 4.819369 -25.193367 10.2421665 -10.459127 10.018594 38.425392 68.596344 1.2694262 -21.44923 41.927555 6.789651 3.215063 -43.87031 19.48457 -6.3146377 1.770444 -14.056968 -2.6247945 -6.3360457 26.613169 -8.563856 81.405205 29.14424 -13.572002 38.709236 6.378646 58.84963 6.20461 -16.131653 40.9597 -17.941069 -8.458558 18.965107 -27.10275 5.8015456 27.203281 -29.521406 2.046045 22.712982 20.137928 -0.6446259 -28.083513 2.8823445 20.172848 -48.85204 15.066904 -1.8145268 -26.53279 -68.81688 43.95407 1.4593571 19.129652 -45.319016 -30.030138 -21.85541 17.90631 26.368626 -15.814581 29.892384 10.123384 33.590797 -12.351994 -6.9952154 -0.07144709 -5.71507 18.028791 -12.723313 -16.090569 30.55964 6.638168 0.11737083 -15.691031 42.217197 -7.376467 -53.746147 -3.4562125 37.561523 14.857699 -8.061446 0.019265987 2.4722433 22.086954 -31.066301 22.885426 11.916602 -5.3103056 60.81991 -38.62305 -13.704165 24.031046 40.936657 32.583855 32.942932 14.477884 -43.824585 -15.6012 27.86009 -77.83291 68.54208 33.632767 -50.192177 30.593456 3.1641397 15.469764 -54.395042 69.84509 84.76629 15.2109 17.51077 -13.538715 65.055 55.093674 -28.725437 -6.2942934 11.721416 20.059166 83.53081 -33.88593 -30.999184 66.88623 -49.46405 6.2868047 30.521385 19.184835 -35.063477 14.406124 1.7078108 21.779047 74.83643 38.274944 74.836525 -20.38611 -74.9071 1.6510979 -34.33074 -0.86072314 21.925005 -12.628262 110.4034 32.556644 -48.038692 -4.4684806 28.661465 44.007725 32.69603 -8.559579 -12.747673 0.3182703 52.63392 52.46962 -15.377782 -13.100372 -40.810596 5.853406 -41.944862 2.2692838 5.9979644 -13.0970125 6.8468523 -30.063345 17.907043 -2.0405176 29.717894 22.805435 13.23461 25.65922 2.64509 27.198658 13.222171 4.1136374 10.797949 9.335335 0.15308157 -7.089855 23.285315 57.15836 21.210535 -2.9373572 -4.8436937 5.5421867 -0.14208576 32.463024 8.664454 -11.022269 -28.968613 -17.275671 -14.689685 32.4767 -6.6460924 -2.2261362 17.088943 -19.14435 -8.281894 -2.3706403 -5.7220135 38.405365 -21.162136 -35.087215 -39.26193 13.589937 12.173799 23.75678 -2.3255792 12.036103 6.689315 4.001937 -6.1741757 8.012179 41.5071 -4.8096747 -54.32601 -27.574018 -9.882281 -1.8154833 -3.2533064 -9.108821 30.507189 4.873225 6.3225064 -25.740803 -11.769932 -9.936828 18.527248 10.976866 -25.434269 27.804522 23.164415 33.54071 4.4706936 -58.26638 -18.720434 17.146326 -28.97206 -25.57918 8.056722 -8.059821 9.094672 -15.96905 28.357277 25.176792 43.249634 -10.1717415 3.2553163 0.72174466 5.1179166 4.7630787 57.44015 49.943092 -7.520561 -24.896595 26.134947 25.729258 -2.7475667 -12.095525 11.58722 4.1748695 37.26376 -36.81713 -25.025406 -13.159315 47.180683 10.892577 23.877407 -31.435577 68.253716 -9.236338 12.632404 -62.34454 -10.297581 -17.181286 33.310665 16.35313	Beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->4)-[alpha-D-GalN-(1->2)]-[alpha-D-Glc-(1->3)]-beta-D-Man-(1->4)-[beta-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo is an amino oligosaccharide that is a branched decasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc tetrasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is an amino oligosaccharide and a galactosamine oligosaccharide.
444888	-1.8296994 12.211252 0.15027647 -6.7256894 2.035632 -13.292943 -9.44364 3.5760515 -7.050939 4.5772233 13.873406 -7.290376 0.07348657 3.279044 -1.7535002 -1.1422001 2.3484857 -1.3885264 -15.270701 9.32138 -17.160568 -6.491516 -0.6334526 -10.683255 -6.655377 0.25656274 1.5500817 9.253808 -0.5174141 -6.507723 -4.647444 -3.6958864 5.1447916 8.653883 0.9507814 9.231505 6.9319696 6.314854 0.016132345 5.1675096 -7.7168407 -1.9559836 0.87330365 -5.3299694 -8.878859 -2.7291157 10.563251 -5.358044 -5.5440607 2.5293067 12.944763 5.228651 6.826806 3.3409002 3.2914867 1.2659721 2.0496175 -4.4079027 -8.872824 -2.8242433 2.7034826 -0.87421036 5.824409 3.7188103 -2.2230601 7.032098 6.5247664 1.685262 3.0492265 3.112091 -1.5699273 8.044194 -3.6001582 3.3121674 -6.2869196 -3.8991034 -3.6385396 4.4502497 11.174693 5.7259774 0.42541492 -8.125276 -1.9607366 0.9392652 3.937736 -8.73672 3.3338501 5.7390685 14.50377 1.9893934 -4.903707 -10.385995 -0.24276681 4.517055 -2.5127716 5.300187 5.4303646 -3.5607338 -8.294441 3.8232763 5.051454 1.2959266 -5.509776 -6.1020494 -2.1418293 -0.32661632 -2.2056923 -0.2569464 2.6236062 9.2169285 -11.510466 -8.426802 -4.7035027 -2.3665106 2.5391345 -4.8919835 -3.7381792 3.0334282 0.9112378 5.2702284 6.468997 -5.0523005 -13.09589 -6.7052407 8.025973 -10.539515 13.687802 15.229418 -0.26226336 5.0558624 8.378887 -3.0045016 -15.159151 11.389582 9.322972 4.5020285 -1.1676477 -9.22907 10.04654 0.5863974 1.1504028 -0.11274919 4.927474 10.293337 18.550375 -17.342241 -4.2310467 13.930617 -9.3703785 1.8853709 9.013483 -7.519774 -9.0299425 3.1417727 -0.48889807 -0.12010087 10.099084 5.9932137 2.6420314 -5.6974473 -5.050392 -2.0384328 -9.286106 -4.0183516 2.157958 -8.010492 21.637177 3.9944217 -10.806792 -4.8870206 -1.1914887 2.7811627 11.856619 -4.057341 8.631058 -9.872081 18.623894 4.0126605 -10.424453 -3.208047 11.718677 0.6589458 -8.132776 -0.20710528 8.424979 5.330315 -10.100231 3.9798923 3.5562704 2.9958112 16.564686 5.917215 0.933074 -9.433424 -7.1825647 -1.2868516 8.424946 -0.31403333 -3.3027158 0.59497416 -3.9701169 -9.53362 5.9832387 7.4699407 2.5180619 1.2870454 -0.3330311 -1.7872901 9.2516 7.6368203 -4.161323 7.510406 1.6709697 3.8423696 7.3097663 3.9826536 -9.954785 4.1942635 -0.15929395 -1.1477814 6.15551 -7.318345 -10.200885 -3.1085684 -11.03665 -1.2312727 6.8938994 -3.1719184 -0.59646714 -0.7694719 4.3046093 16.786564 -0.3030121 -3.0452068 0.49199015 3.1388192 -1.6597552 3.6960466 -1.2722191 0.53383267 4.4785304 -3.9949753 -3.4318485 3.5468078 3.0424864 -4.485935 6.4674687 1.8247106 -12.425443 3.6694434 4.953271 12.839419 10.521823 -0.8879468 -10.559103 -2.2053099 7.88758 -8.335162 2.9388547 -6.628797 0.3051967 -2.6855466 -1.658996 2.8330956 -4.7399907 -5.6568537 1.638072 2.6799853 6.9018455 -0.32795984 3.1196365 0.5720967 6.316811 6.8327312 23.218 -4.631495 3.385419 2.4397533 -0.51756316 0.15624332 -12.402963 -7.5459957 -10.492103 8.941443 9.696382 -1.6646839 0.46496707 -3.846744 3.764745 0.1845243 12.475437 2.4745998 10.500956 -9.689483 6.9238405 -8.593767 -0.7262124 7.509651 6.706474 5.73969	O-(4-trifluoroacetamidobenzylphosphonyl)chloramphenicol is a C-nitro compound that is a chloramphenicol phosphonate hapten which acts as a transition state analogue for the hydrolysis of chloramphenicol esters mediated by the catalytic antibody 7C8. It has a role as a hapten. It is an organochlorine compound, a C-nitro compound and a trifluoroacetamide. It derives from a chloramphenicol.
86289956	1.6931366 8.555927 3.064986 -1.4304779 -1.1689955 -15.0086 0.3014636 0.90438616 9.403807 4.807327 2.3474154 -3.724305 -6.099352 7.5612426 2.7026699 0.46558815 6.8228407 -4.159376 -18.965527 9.484047 -5.251377 -12.725127 -10.311315 -2.7445052 -8.674441 1.558618 0.8692188 7.905952 0.045388803 -3.275532 2.7252414 -1.3473583 2.3743992 6.716532 13.762794 -0.63397 -2.922626 8.018442 -2.1385875 -1.8860841 -9.76461 3.8168433 -0.076376475 -1.6324495 -3.4051266 -0.10842964 0.53766465 3.9897506 -2.0749083 11.872998 6.2962146 -4.2212496 7.0042105 0.71986 9.008279 2.1209202 -4.071528 8.066922 -5.1917057 -3.3515546 4.985247 -6.906533 1.6969615 10.111537 -3.3381243 -2.2650821 3.1408951 3.8024397 0.80231476 -5.6966476 -0.79830337 3.6067262 -8.337308 4.5668435 3.359146 -2.694905 -10.728086 10.07279 0.7578403 2.0129983 -4.798173 -5.1556563 -2.3333523 1.4353175 0.83275056 -2.2751346 8.392535 1.9045389 8.864138 -3.574939 0.9631921 -1.4497347 -0.3259401 0.5022993 -3.4702623 -0.6093899 7.4058623 0.7690372 0.88364816 -2.1405666 8.101454 0.30519477 -10.558577 -1.4507084 8.181318 2.4031236 0.08397155 0.8537811 1.7820376 5.477128 -6.8293023 3.2394085 3.7325888 -1.1675144 14.088272 -6.510641 -4.3863106 1.3821111 7.830867 6.008862 6.3434677 2.89947 -12.588333 -1.7538099 4.9276247 -14.2095785 10.096461 7.488208 -8.072672 7.549897 -0.76861393 3.9314091 -9.866153 10.465152 17.340393 3.1990447 7.6881514 -1.3349038 12.584938 10.319588 -3.9345229 0.5050445 1.880925 3.0398097 14.15356 -6.8156815 -6.544085 13.051709 -9.975108 1.2172925 7.2146907 3.613763 -9.495482 1.4167863 -0.62545717 6.0719004 15.101121 9.376506 13.745924 -4.412229 -11.146854 0.1282666 -9.056465 -1.5527602 2.0198977 -2.1201918 22.289927 4.62091 -9.649584 -1.5662625 7.383902 9.934528 6.1974573 -3.5410912 -3.5094676 -0.0673972 10.757368 7.652858 -1.2195623 1.0860491 -8.887665 0.5665311 -9.464212 0.47291908 3.047928 -1.0065318 4.455256 -5.3444495 2.1155078 -2.3805797 5.953873 5.6456113 2.7629557 2.6089244 0.9834459 6.170558 4.3950944 0.109827794 -0.15740333 1.4168258 -0.08921785 -0.8163838 5.4485 10.755807 6.7695074 0.78420293 0.2656347 0.3704538 2.6262438 8.622589 2.6928003 -1.9460418 -6.7120304 -3.5950124 -3.6821902 4.8264513 -0.47466242 1.8563572 5.469956 -3.7162898 -2.357507 -4.8918076 -1.0191969 8.09739 -3.0896473 -8.460019 -6.359098 2.6832974 3.608057 1.0866789 1.6754401 1.8407003 1.6418707 3.610471 -3.2376342 -1.2370036 7.962024 0.051466465 -10.0967245 -5.170391 -2.0268257 -0.80169034 -2.8850443 0.054192804 7.961958 -0.41802073 -1.6784828 -3.4928544 -1.202646 -2.951607 2.7443395 1.5375776 -4.443211 4.639995 4.6572776 5.645618 -0.76431096 -10.874318 -4.1806393 4.779366 -7.315181 -4.234511 2.023352 -0.3075461 3.0270562 -4.558226 4.608884 1.2752757 4.552667 -1.9705384 1.8618047 1.9399203 -0.5109069 -2.269958 12.885759 10.802463 -0.50736594 -6.139972 1.9620657 5.338742 1.8155571 -4.6818647 -1.7536753 1.1544957 5.833976 -9.390357 -5.4128947 -4.3264966 7.931958 2.5903127 2.1972022 -7.5512156 15.468229 -1.3162532 1.0465081 -12.865981 -1.9003285 -2.2166874 6.906204 4.200404	Agrocinopine B is a member of the class of agrocinopines that consists of beta-D-fructose and L-arabinose units joined via a phosphodiester linkage between position 4 of fructose and position 2 of arabinose. It has a role as a plant metabolite. It derives from a beta-D-fructofuranose and a L-arabinopyranose.
4247	-2.6239352 3.8358743 -3.7983902 -2.6149702 4.2918186 -7.285181 -5.7000103 5.8295026 -5.721319 4.6319246 6.2170534 -6.706029 -0.81512964 3.8781972 4.6629224 -3.640684 0.9228898 0.057347268 -11.644643 3.575446 -6.8505564 -3.045662 -0.5571699 -7.747461 1.4063534 1.6949972 -0.44945273 5.799318 -3.1423666 -7.2546206 -0.8595964 -1.3208464 -0.05028844 6.135926 1.9016609 5.2693667 -1.8811271 8.209001 -0.3763256 1.0911096 -2.3208566 -0.42597452 1.5367634 -2.48823 -5.101954 -0.5007429 5.7403336 -2.9451735 -1.2125101 5.6016865 4.4847007 0.48389506 5.7534637 3.575272 -1.1964275 -1.8759687 -1.131076 -3.192471 -4.5004745 -3.5264778 -0.91126263 0.9484818 2.264368 3.7458534 -3.916603 2.9105885 -0.15296432 0.3764383 -1.7078655 1.4993421 0.07793079 0.16294736 -3.23515 3.1175656 -2.6219082 -1.726746 -3.0158114 6.1009417 7.562837 8.377947 -0.50565815 -3.1375322 -1.1968966 3.4021416 0.2679438 -0.3436973 1.0315663 0.92381215 7.978295 -1.5373926 -0.860154 -2.6596544 -1.9719664 1.4198072 0.30617514 0.6027571 1.2743771 -2.298606 -1.9702759 3.680893 -3.7998483 -0.9008595 -4.4350367 0.62165344 0.78525287 1.4714805 0.8551229 -4.532036 2.3534455 3.0051126 -9.146426 -1.002107 -6.39002 -4.2602 5.8794885 -2.6107183 3.189333 4.1769147 -1.366441 9.6824255 5.656884 -0.30024374 -6.429153 -1.4758685 7.283437 -8.842167 6.9640574 5.7910438 0.76044184 4.8434825 9.85183 -2.5708017 -6.3463206 5.2859077 5.482638 0.8926301 -0.3230455 -5.56177 3.6437142 3.9134722 -5.4694314 -0.64856356 0.22279218 3.2858183 9.988184 -6.0192776 -2.9695778 5.4599476 -8.154455 0.8288803 9.826521 -5.8071218 -7.0246315 2.447824 -3.7869833 -0.7605918 4.6681237 0.4314042 4.850543 -6.107498 -2.297833 -0.92514426 -8.326356 -2.218522 6.4312873 -2.922772 8.957965 6.4559565 -4.3113284 -0.4653286 2.459906 1.0834168 5.437543 0.96307075 3.1107616 -3.4007435 8.011511 2.727467 -10.428842 -4.7734427 6.91749 1.4994304 -4.6549616 -0.9189263 5.302587 2.6569026 -4.8779783 3.3828163 -1.0725213 1.4718087 8.936463 2.0714726 0.30035847 -0.07865736 -3.2041276 -2.778791 3.3033752 1.9831263 -0.575265 -0.324919 -0.31346196 -10.885733 3.7346492 2.9699233 1.7073479 0.93943363 1.0595311 0.22881162 4.456104 3.6528754 -4.2823315 6.8263574 2.9999318 -0.06525263 5.167111 2.3889189 -3.331463 2.1981268 -1.7477684 -2.601172 -0.7990266 -5.428131 -6.370302 -1.0313183 -7.8741097 -1.6498187 3.6399846 -0.4046211 1.0999581 -0.15451099 1.159459 8.869414 -1.4716184 -1.3952501 -1.5927432 2.740052 0.9545556 -0.04056573 -0.23463987 -0.37166375 0.7033614 -3.0614362 -0.8260678 0.56472343 -2.028247 -0.17545454 5.7116623 -1.1447587 -4.822143 3.7789178 3.9211464 3.3261817 4.520987 0.8773578 -5.020793 -1.3203446 4.439818 -6.094203 0.6736584 -6.1425815 2.00747 -3.2730718 -3.3065364 2.7049072 -1.8262084 -0.96750253 0.097090706 1.0621339 3.256362 5.5093184 0.06153822 -2.3787262 2.4213803 8.199829 9.999526 -2.7870474 0.19159639 2.4194498 3.3135617 -3.3970923 -8.036976 -7.7554994 -3.9194007 5.4946165 6.4113455 -3.2785788 7.483299 -0.7002167 5.9192343 0.7000257 5.931164 -0.55695856 6.909329 -2.0691195 1.8364512 -6.5340447 2.3775387 3.473464 3.6775894 3.6326976	Monodansylcadaverine is a sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)naphthalene-1-sulfonic acid with one of the amino groups of cadaverine. It has a role as a fluorochrome, a protective agent and an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is a sulfonamide, an aminonaphthalene, a tertiary amino compound and a primary amino compound. It derives from a cadaverine.
5718955	-1.914401 10.733699 -1.9333794 -7.2439713 1.9474945 -13.309762 -12.49598 5.0406203 -12.38039 5.1875596 11.141636 -6.947178 3.935103 5.1849504 5.7884345 -4.257217 2.2226813 1.6646444 -10.692979 7.1082935 -8.135083 -0.76995486 1.2644546 -10.919887 0.5757613 -2.3889208 0.7107036 10.814638 -3.4832442 -9.376306 -4.153743 -4.216265 3.0084023 2.4469144 -0.9028284 7.897902 7.952844 3.2798245 -0.47836012 3.7587044 -5.9702497 5.637563 5.042711 -4.955357 -5.358487 -4.45434 11.553475 -5.525931 -4.741725 2.4388926 12.937459 2.7384348 1.902191 1.7864882 -5.3172274 -3.7373784 -3.819667 -6.335794 -6.6156626 1.1907588 -0.52384573 2.0294542 0.42952704 2.2234545 -1.9425547 7.3090935 -2.7246227 -1.4259261 -1.3523223 1.7405989 -0.08529106 7.641354 -5.3584094 2.4992108 -4.5114307 -1.4388012 -7.4461174 7.8626847 6.7329664 12.312516 3.0948875 -5.4897623 2.3130217 0.9742034 -4.607827 -4.6081595 1.6233068 -5.325008 10.507531 -0.34682292 -1.613489 -12.439391 -0.41230533 5.2741694 1.261367 1.0695013 -0.9184073 -2.0364015 -14.964074 -0.5537549 -3.923814 -3.6021476 -6.261333 -5.0017643 4.2335143 1.7637719 -0.5868238 -8.785784 2.8053706 1.9110765 -2.9038746 -10.051422 -9.568781 -4.8839192 8.75639 -5.710328 7.363452 5.7095447 -0.74710405 7.843018 0.5605336 -3.8555768 -5.5402017 -2.757102 14.456515 -10.495449 5.6043906 10.249734 1.3538711 -0.3648202 9.081045 0.7938094 -12.344368 3.2282848 6.073004 3.8721576 -7.7986045 -12.211807 -0.82781225 5.408713 -1.8285515 1.06103 1.6986094 5.488971 17.045195 -11.591107 -1.4927102 1.9034749 -8.516637 2.4028873 15.022982 -11.34396 -16.62141 4.2651954 -0.69006914 -1.2365248 1.7640338 -1.9736402 2.1178944 -13.758654 -1.5207509 -1.7249967 -4.0900187 -4.7617226 7.823145 -3.1034431 16.076172 6.3220043 -5.397377 -6.9071617 -3.069469 -2.547898 9.121649 1.1845115 6.2293196 -7.0533295 8.325361 -1.7263024 -12.617862 -2.9012778 15.111079 -1.0622432 -9.361289 -0.98186356 5.6035023 3.123085 -13.668678 3.808608 -4.9437566 -0.15345894 12.558308 -4.507344 -0.1709748 -5.9717765 -8.096699 -3.1739714 10.00573 1.5430605 -0.7690226 -0.716191 0.41856822 -15.811951 2.6375782 4.954523 2.1277099 0.326733 3.8712363 -4.421652 11.9079485 4.357673 -0.7517206 12.222204 3.8012369 2.261733 8.248437 1.8138261 -6.779992 3.5427837 -0.50326556 -5.566711 5.5789275 -9.54843 -12.016834 -5.880974 -12.072602 4.683065 9.661395 -1.6659974 0.02675154 -1.8362887 3.5831933 16.199345 3.0684183 -3.934352 -4.37836 -0.7987832 -6.459852 -0.8617505 0.45796573 -3.019166 -0.026486352 -6.204432 -4.453287 -0.28086135 -2.45583 -3.9967685 3.2131577 -0.13814577 -9.580633 6.0166373 3.3293188 12.645783 6.0855627 -2.7401016 -8.291911 0.47522023 7.967208 -3.8657653 1.1217477 -9.828627 -3.035376 -4.5309005 -9.685279 3.4659822 -10.231929 -1.9456201 -2.8466132 3.0404716 2.1770682 5.3221993 2.9306614 -4.10857 2.3029044 12.545045 13.869081 -7.514494 4.2255654 10.549845 -0.035704255 -0.04838887 -13.402892 -10.399912 -7.500505 12.266853 4.4754057 -1.9696397 8.809422 -1.1887963 6.1682425 -1.1145678 3.6763005 2.972848 7.882468 -3.8710241 2.6290762 -6.0874596 2.4707303 1.5211371 1.5273457 7.540903	N-{4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl}-2,2-diphenylacetamide is a a monocarboxylic acid amide that is 2,2-diphenylacetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl group. It is an enone, a monocarboxylic acid amide and an aromatic ketone.
132472368	1.6531386 9.584371 1.6637402 -1.8244435 -3.3052087 -24.770613 -0.08363734 -1.4198196 16.700808 6.527307 -0.41117018 -5.468746 -11.878514 13.096137 5.6541953 0.16156082 8.503261 -9.673419 -29.733759 16.06748 -8.320551 -18.72534 -15.110706 -6.2891207 -15.200275 2.8070648 1.0080911 11.907068 3.692329 -4.74551 5.7443476 -1.6502478 5.518635 13.230564 24.697424 -2.438057 -5.165763 11.968891 -0.8413163 -0.71736926 -18.051874 6.935442 -1.0998374 1.974142 -1.4046779 -2.96899 1.4553843 4.678685 -5.2495627 26.211176 10.878259 -7.9039373 11.890132 1.535812 18.72727 3.1061196 -5.5120153 13.026732 -6.9096375 -0.40022248 6.633017 -11.643424 -1.8289185 11.447758 -7.4903555 -3.5924459 6.2543674 7.231462 1.0906341 -12.455 -1.1675137 5.2683744 -11.393851 5.557004 2.2937043 -9.828663 -24.196045 17.261862 1.825175 3.9291294 -13.432518 -12.259798 -4.5524745 3.3774798 4.8742847 -5.5511665 8.9693985 1.3567836 11.538084 -6.0367312 -1.4509283 -2.6730583 -2.5483146 3.221285 -6.018629 -4.886855 10.078844 0.5738167 1.075825 -8.029145 12.673863 -5.411956 -17.421558 -2.4178813 16.315773 6.9896507 -2.430896 -3.6730692 0.29967928 6.614934 -9.778283 7.6265063 6.197304 -1.1379833 23.37471 -12.6942425 -5.267723 6.894954 16.43335 8.197638 12.835858 3.2075589 -14.641317 -7.9905114 9.36161 -28.23707 20.13654 11.675892 -19.151241 9.031087 -2.18292 4.118421 -16.819693 18.152472 27.56371 7.576703 10.15424 -4.3205056 16.925406 18.311605 -7.3110647 0.2574951 3.9585912 4.2907786 24.156149 -8.0749855 -8.9821615 19.727432 -14.338297 2.4541264 9.943297 5.820161 -9.109391 2.4793987 0.39225107 9.122818 24.747702 11.282815 22.551516 -6.860554 -25.874409 0.048580505 -9.3879 -0.14864624 4.8359337 -4.757631 36.54962 10.459441 -15.152057 -3.2213714 11.812408 13.925431 9.398231 -2.4644482 -3.5665612 1.5254381 12.960379 14.240668 -4.396647 0.33658457 -13.579341 2.9650621 -15.496424 -0.57046777 1.8355343 -4.999092 7.358282 -12.270291 4.4346538 -1.7701613 8.070856 5.9632144 4.3673716 9.592622 0.1101775 9.888677 3.440542 1.0194496 2.7928505 1.9429942 1.2697214 0.6660046 7.9229765 19.653042 8.838764 0.72817594 -0.72577304 1.5714874 -0.035749868 11.59328 2.352448 -5.38462 -11.648058 -5.173964 -6.2210097 11.137217 0.7742349 -1.2842137 3.0967631 -8.419927 -0.3375096 -6.8386397 -2.4523265 12.59396 -3.9181824 -14.267401 -10.724037 4.1498375 5.8475513 1.6613216 2.9279501 3.8227055 4.81732 4.2181044 -1.966769 2.7032192 12.920669 0.5291947 -15.232729 -7.2329955 -4.9801536 -4.628187 -3.6665623 0.6788604 11.489878 1.9273365 3.3318806 -6.5705924 -3.914961 -6.568804 4.255709 3.6291926 -8.866041 8.480617 7.123634 13.035586 1.6010536 -21.529816 -6.343548 6.8401527 -11.486612 -5.9258413 2.6193383 -0.6724772 0.39159772 -6.108365 6.159439 5.121418 11.672708 0.95511115 1.8244966 -0.018986285 2.2946424 2.075544 21.527855 14.793183 1.6386223 -9.122501 5.011488 8.641345 0.5414995 -7.2194033 0.83193 2.52323 10.476607 -14.10641 -9.767175 -8.3869705 13.444962 3.3329053 4.495805 -8.895307 24.86685 -2.0921874 4.0229216 -21.22001 -3.4047968 -8.71976 9.800794 4.9487333	Glucuronoxylan 4-O-methyl-D-glucuronate polyanion is a polyanionic polymer obtained by deprotonation of the carboxy groups of glucuronoxylan 4-O-methyl-D-glucuronate. Major microspecies at pH 7.3 It is a polyanionic polymer and a carbohydrate acid derivative anion. It is a conjugate base of a glucuronoxylan 4-O-methyl-D-glucuronate.
5311100	1.1352437 11.5800705 -1.3674206 -3.3360133 0.0058579743 -9.718312 -10.17787 1.3661451 -5.122815 7.835123 8.359353 -4.9857063 -2.1005912 9.76623 1.4268916 2.1152902 9.64846 -0.01243718 -18.308609 8.8461485 -9.951087 -6.1832066 -0.69255674 -10.710211 -8.270032 5.179112 3.8870897 13.415465 -0.31537852 -4.893079 -2.3823147 -1.4751854 1.5054964 9.500413 9.348542 5.720193 5.214463 7.3519025 -4.453155 0.17033225 -5.9374332 -2.0998993 1.9046422 -1.6659147 -9.373356 -2.1860673 4.54009 -0.4542168 -0.70500034 5.9997187 9.20571 4.3737183 9.826877 1.0465183 2.1026862 -0.23681425 -1.2353721 -0.61932665 -3.2418003 -4.993206 4.467485 -6.075577 0.6360816 8.877709 0.1868063 -2.1732621 3.8476079 0.5005586 4.4443307 -5.5526304 0.9158962 6.315375 -5.0244107 3.0677805 -1.5968277 -1.9214463 -6.355726 9.546089 7.906149 2.0832095 0.77456903 -4.058651 2.3201907 4.472658 3.1899133 -5.9414544 2.0965796 0.0077971593 13.7139845 -4.765217 -2.5102859 -6.3842444 6.0898867 -0.8709713 -0.67186797 2.2459843 1.9462651 -1.241042 -3.6533513 0.7265084 4.6216288 -1.8363322 -5.2376986 -4.2543993 -0.09984441 6.8879576 -3.9432158 1.9547637 2.674723 8.287717 -8.274067 -3.1308355 -5.331284 -4.021475 2.760759 -5.4089713 -7.014104 6.3107886 4.5896554 6.800749 10.128987 -2.0762522 -5.9754786 -1.9767336 8.123799 -16.823006 11.945317 13.271443 -6.8156385 8.201232 8.447422 -3.8554406 -11.695695 5.422647 12.53328 2.3790607 1.5222024 -2.5435104 8.801001 5.286837 -2.7079558 1.9397359 4.5258875 9.803967 14.508133 -15.574794 -6.0243154 10.519248 -10.530218 3.204603 4.794197 -5.293997 -12.184354 4.6984754 -2.8504345 0.42205226 7.9836736 9.928348 11.8521185 -7.248508 -10.599486 1.8821633 -3.931768 -3.8758216 2.018637 -2.4661512 14.601819 6.584263 -6.965743 -0.021437556 -1.0854893 5.1853437 7.10787 -0.36651206 4.7207184 -3.9390528 13.631635 4.867063 -6.7801037 0.20632604 6.320531 2.3482976 -9.784051 -0.8625717 9.788574 1.9658501 -6.5223727 -2.8913004 4.7470856 6.4127083 11.59405 8.02882 1.3047233 -7.14159 -0.24308094 4.6480703 6.3124557 2.379858 1.7150089 4.538738 2.8131883 -1.0259095 3.6469502 3.061543 3.0132759 -0.7850172 -2.8467114 -6.4699974 5.426711 1.5473652 -0.44865495 5.6273 2.4370842 -3.5812304 6.864032 2.749871 -3.155192 -1.1526544 -0.1814022 -6.050361 3.5211828 -2.2663069 -7.3646016 0.5841619 -13.345478 -1.7086952 -4.756471 2.4593472 -0.23867166 2.205251 6.9530087 8.931614 2.3622222 -3.2713041 -0.6561978 0.80352384 5.9336104 1.2696981 -4.6911016 -7.3771377 -1.712239 -2.6767073 -0.99678105 1.8377329 3.4445193 1.2919312 0.8598208 0.7933901 -7.2817364 4.768292 7.636944 7.5990925 3.4772296 2.4226716 -2.2754998 -1.16872 9.056489 -9.530255 -6.1397967 -3.8094494 -0.888812 -3.064876 -4.815923 -1.4547559 -3.2301235 -1.7719758 6.0940127 -3.3351312 6.690367 -0.6926006 -0.8998464 -0.1363138 2.5697308 2.9468153 13.375948 6.282553 0.20899203 -1.5181531 2.5547187 -4.5164714 -9.490475 -0.982898 -6.168375 3.866834 7.668807 -1.4716959 -2.9735274 -6.9854207 7.7225204 5.559627 4.639483 0.009739414 13.481469 -3.7581964 3.5210407 -10.074398 2.014404 3.850458 5.2977476 5.341038	Fluprostenol is an organofluorine compound that is racemic prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of its isopropyl ester prodrug, travoprost, are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. The isopropyl ester group of travoprost is hydrolysed to the biologically active free acid by esterases in the cornea. It has a role as an antiglaucoma drug, an antihypertensive agent, a prostaglandin receptor agonist, a female contraceptive drug and an abortifacient. It is a prostaglandins Falpha, a hydroxy monocarboxylic acid and a member of (trifluoromethyl)benzenes.
135440067	-2.3597546 5.500752 -1.7381235 1.8710204 0.88962156 -7.7934923 -4.835852 2.9321282 3.7833538 3.1947107 0.008088559 -4.639792 0.23104714 9.13495 4.430918 -0.016319439 2.559333 0.32060272 -13.044638 5.1240005 -5.1139846 -6.9856744 -4.5645776 -4.0528216 -3.1263754 1.2329116 -1.0810122 4.555702 -0.6974125 -3.1414125 -0.21894157 -1.9847592 4.261856 5.048543 7.2226343 3.0085418 0.47267824 3.8072214 0.33440232 -0.75252837 -1.017449 -0.67766166 -0.1981645 -2.9541728 -1.548964 -1.4435922 3.3537889 0.64341754 0.23689747 5.5586076 5.383657 -2.1198134 5.3015065 1.8540694 2.9550407 -2.8469167 -1.0752012 -2.6031232 -4.232242 -1.9588506 -0.7260504 -1.2294052 0.8922873 2.5934255 -3.2690556 0.74936104 -2.1639378 5.27382 -1.9848901 -0.21160449 0.7646768 3.4557486 -5.4358897 -2.3005357 -1.0587095 -0.95169103 -4.0470877 5.3515263 4.417051 6.4817543 -0.8473783 -3.034801 2.224307 3.4926171 -1.7860466 -1.4373603 5.566141 -0.07976701 3.9238276 -2.403586 -1.2935357 -1.2397145 0.4882651 0.24125865 -0.951125 1.3676873 0.38172764 0.043278016 -3.707262 -2.0676565 -0.12188736 -2.065828 -8.818805 -1.263217 7.5705724 -1.3714929 4.743705 -0.80901015 -0.12724413 0.96631527 -2.3595006 -3.0014956 -1.2494658 -2.1136482 9.687297 -4.7973957 4.039189 1.2401519 5.7184353 6.2180357 5.2991757 -1.4837068 -8.821087 -2.0548134 5.939445 -5.768391 9.536199 2.3790665 -2.6716733 6.4150167 6.664238 2.3411303 -8.014812 4.655294 12.594046 2.5576754 1.996166 -2.705445 6.291577 9.524577 -1.6190765 -3.0721571 1.0001061 5.72192 8.701971 -1.6978049 -1.9959604 4.5230455 -8.522982 2.1334064 6.0048532 0.6428206 -14.506234 -0.4415663 -1.568196 0.052068666 11.048587 1.276142 3.3843322 -6.0645432 -3.2906218 1.4590642 -5.991397 -3.7901635 4.645842 -6.108758 9.0562105 4.0252485 -3.1879485 -2.0613673 -1.1463344 0.6690293 5.401017 -3.4640763 3.1135318 -0.93861556 2.1324804 2.4294062 0.47028863 0.8013273 2.159079 -1.4886174 -1.5492747 -3.102833 6.6763005 -6.054569 -3.4274316 1.2528692 1.645528 -1.1214895 8.816244 2.686615 -2.2106256 0.89942354 -4.6577306 2.310735 1.4228673 -2.038905 -1.3268485 -1.075781 3.3690763 -8.485506 5.5235696 3.7221522 0.7637851 2.4741337 1.6940297 -2.9550533 5.460805 4.2393913 -0.07135786 7.320456 1.4547888 2.098829 3.444486 2.745209 -1.0742476 4.127751 -1.4344404 -5.7421374 0.34221685 -9.846837 -2.9508379 0.8674127 -6.487008 -5.3931794 0.068803266 -5.243084 3.2016425 -3.4328833 -0.6210381 4.2979836 1.0493734 -0.17086382 -1.2201774 -0.4620069 5.062268 -0.37315843 1.3403336 -0.18425821 0.57349414 -6.6253896 -4.1479177 -0.2448884 2.139505 -2.0799015 1.8265878 -0.6416756 -1.5593375 0.2448566 3.7020626 2.933763 0.27820498 4.154431 -0.2670546 2.524424 3.351985 -10.538592 0.67496 -1.2578347 -3.1830566 -2.5157237 -4.5590734 1.4780656 -5.1702375 -0.47514388 2.3588808 0.4524148 2.2198665 2.6099532 2.1197054 1.7162957 -1.2403336 4.3943996 7.830806 -1.1718141 4.9489875 -0.33297408 0.4815229 -2.0586054 -1.6501013 -4.8902745 -3.0350857 2.4859025 4.897223 -6.347186 -1.2056245 0.4014511 3.6700146 -1.2415112 0.55586874 -1.6397046 8.248974 -2.9472222 -0.5921068 -5.342825 1.3189775 -0.87324005 1.5347399 1.5464923	Queuine(1+) is an organic cation that is the conjugate acid of queuine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a queuine.
11261310	-3.3720398 9.314214 -7.0056186 1.4535948 -2.7652426 -10.962422 -10.025639 0.68181705 3.0361607 9.856019 1.9384528 -5.4027143 -0.3054233 18.872526 8.240789 -0.24345195 10.763446 0.62672246 -20.29205 8.037888 -6.9966693 -17.276064 -6.0662184 -2.1960838 -4.1787605 2.0908678 -1.4875885 12.497628 -0.76244485 -10.653226 -2.434068 -5.355678 2.957244 8.31085 10.631768 2.7654545 -0.7093731 8.021574 -7.830274 -1.377234 -3.1189442 5.8790298 10.596995 -8.973544 -3.450992 -8.585241 4.454828 1.0697796 -0.97290087 10.417386 11.526858 -6.1177683 11.736608 1.5277103 2.2960796 1.9973527 -5.8822794 -1.7371116 -5.5156536 -0.43141964 6.044184 -2.0163271 -4.283357 9.460536 -4.945055 -1.273345 0.9078511 10.938432 -0.16481557 -4.8215322 -4.9879975 7.9062285 -10.220644 -2.3508344 3.6852129 -5.551749 -6.5839405 11.574286 7.593611 12.696569 1.820758 -3.139418 4.974123 7.363791 -2.1149404 -4.62209 10.093479 -6.8734503 12.593228 -5.949142 0.29512617 -0.5224113 0.009531826 1.1446855 -3.1522174 6.3501253 0.5591752 5.942799 -10.543497 -6.465621 -2.8267636 -10.04004 -13.642116 -2.3041215 16.87199 1.7351668 3.8828928 -11.971413 -3.0933595 6.261084 -7.0672245 -4.7933745 -4.0966496 -3.669347 15.142312 -8.133409 7.7503815 -0.7105747 6.5369387 10.037945 5.599311 -1.5930932 -12.036715 -3.4242406 15.5958605 -18.139484 14.166669 4.6433325 -2.6379442 12.376723 11.434555 1.7087383 -13.741573 5.6975493 19.865768 7.6901503 3.1479492 -3.5787969 7.4371166 17.569227 -4.959067 -1.7035371 -2.648436 5.5804186 14.42482 -5.6710963 -5.5058355 4.17605 -13.554203 1.4410866 7.074099 -4.2980275 -24.48972 3.6623204 -0.99626917 -3.099406 14.320863 2.339499 6.696281 -12.912071 -4.7598853 4.3929257 -8.34206 -5.3835444 3.041651 -4.475467 16.191843 6.4711475 -14.057821 -7.3345685 -0.0052390993 8.661142 7.6461363 -1.8356341 1.6193862 -8.421383 2.966466 6.863616 -3.3364303 3.495023 3.465313 2.690795 -10.754598 -5.397658 7.9643617 -8.145685 -13.872631 8.454845 1.8258482 0.023141831 13.295014 3.2760305 0.029211186 -1.712553 -1.7559544 0.82702774 11.032368 -0.12875763 -0.7982861 2.7897809 2.2232728 -14.967407 6.093769 9.649336 1.9535327 4.3815827 5.357261 -5.872866 7.896273 7.211887 1.5173273 10.352942 0.83515996 -6.9592347 5.8402863 1.8360889 -4.331555 4.774192 -2.1254675 -8.20872 4.0408607 -15.058619 -4.6414714 -0.53925216 -10.155473 -9.470167 0.43828648 -2.9055777 4.480712 -3.5875154 3.9133737 9.316206 7.66642 -3.9562573 -3.9252188 -1.0117415 4.819652 -1.1793972 -2.281979 -8.896989 -2.7485206 -5.320314 -8.731909 1.7914121 -2.7055702 -6.7386227 1.5566387 1.8058163 -5.4145603 -5.0232315 6.5037117 6.921849 -5.0386653 4.6526084 -1.3684349 6.3366785 8.673952 -10.254259 1.3164307 -1.5646069 -9.444211 -1.7025117 -12.973391 0.97277683 -12.235556 -4.1157956 2.6897962 -2.2364936 1.756972 1.9757594 4.645855 -3.854549 -5.2040896 11.262445 11.385935 -5.2900496 5.506404 7.474457 1.0373243 -5.192691 -13.175019 -9.937587 -6.033007 10.011526 6.9060397 -10.86575 -6.215589 2.4204044 11.530351 4.171678 -2.1049764 -2.7887633 20.062878 -0.23617399 -2.295193 -11.733245 8.614996 -4.1903186 0.31733134 9.592795	Chaetoglobosin Q is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
9543137	7.059264 21.97414 2.449798 -5.0334463 4.946328 -25.1595 -3.6856456 13.819047 7.0315228 13.427243 14.661547 -13.343479 -2.0960908 12.41333 5.2996335 -6.0572376 11.370177 -1.7446628 -34.30618 17.172752 -20.223125 -18.87387 -21.138254 -14.556575 -17.422089 5.3639607 4.4491167 19.602644 -5.6734767 -13.075931 0.13865256 1.3299328 4.735856 17.226099 21.62355 6.9156003 4.414577 16.732697 0.11951792 2.1773307 -15.062007 3.281186 -2.1667616 -6.713136 -17.52257 -0.3987999 9.101233 -0.92623246 -3.3302917 10.40887 20.924433 -1.7207689 11.467714 10.010996 17.528202 -1.8839161 2.4792147 0.70560706 -9.3262615 -12.586108 5.407946 -11.110722 10.209288 16.35214 -7.0682116 -1.0688883 6.488432 4.5100775 5.2332683 2.694629 0.34317043 9.646746 -20.230602 7.6927705 1.6060334 0.52436703 -19.267962 12.372789 6.7056193 7.8617935 -9.507699 -11.734441 -1.4014379 10.150149 3.2228422 -4.817784 12.311655 4.849006 18.49907 -12.091164 -4.055324 -3.8210378 5.3716598 5.4960284 -7.823964 1.1278831 13.878492 -3.3402448 3.8149533 0.8289136 9.848851 5.5104833 -14.298619 -2.622661 3.891423 -2.8369048 -1.2951059 -1.4650679 4.778946 22.409565 -19.157581 -5.6544557 -8.3862095 -1.9272662 16.480831 -5.3418765 -3.394787 1.5826045 14.235806 13.584657 15.254529 -1.5083406 -26.64701 -2.1139023 12.388494 -22.212812 30.28748 14.510058 -5.496084 21.71046 12.275192 3.8720403 -21.107058 20.514696 30.04972 1.8408766 9.905953 1.1221312 26.589016 19.805178 -0.90866613 -6.2183657 4.400587 18.017675 26.917423 -20.14102 -8.479912 27.558958 -23.394047 4.0944552 16.147095 0.7451695 -24.272524 3.6155517 -6.959184 4.75661 22.176102 19.607355 23.324377 -14.087562 -15.457006 0.924907 -24.953377 -9.189258 5.049072 -13.807977 33.532963 11.315995 -16.254465 -4.7747107 4.722842 10.771889 14.173161 -7.02022 1.0551927 -6.6041045 22.130957 10.664602 -0.9297925 -0.15272313 1.7808198 -2.248509 -8.74914 -0.8600627 15.764077 0.33098084 -0.52368474 -5.542449 1.7998965 -2.5611572 17.432499 11.2255745 7.010308 -6.0588074 -5.8752456 9.149199 4.466493 -4.5261865 -3.6389995 -1.3836458 -5.6624303 -10.9078045 13.314422 17.824905 4.0027614 6.510777 3.254596 -3.6394083 11.49508 15.793992 6.6119733 4.629185 -1.4091853 4.950975 2.7053618 13.385622 -5.181032 6.4697638 9.856806 -0.77974284 -1.8648531 -11.015155 -8.29742 8.3233 -13.820852 -12.553066 -5.9073315 1.5951154 1.4884919 -3.851901 -0.93844765 11.219279 -5.037144 -3.6887085 -1.5279825 3.1239362 17.063305 -3.5738692 -2.8816948 -7.270705 4.0446467 -1.384021 -4.3726683 -3.6276028 10.484051 -3.3455086 2.1721885 -7.422019 -4.1585984 -3.3892462 15.409919 8.634458 4.9744153 1.125843 -3.0429792 10.533636 5.3867345 -21.870937 -4.2340865 -1.9950236 -6.547157 -8.970936 -5.755689 -1.077231 3.2394998 -6.012355 9.147094 3.252514 9.876901 -4.858226 0.70559025 6.8926983 11.858057 -1.7103851 24.54494 4.13334 -3.5268812 -14.555226 -2.0929356 0.9735129 -0.15815422 -8.448416 -7.930278 1.6459326 11.543527 -14.137596 -2.4179778 -7.2999134 10.425078 -5.2102547 13.022474 -6.8547993 18.169804 -5.129654 1.613697 -19.895092 -2.00109 6.727666 5.9791403 8.5637045	2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-6-oxocyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It is a 3-oxo-fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a cyclohexane-1-carbonyl-CoA. It is a conjugate acid of a 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4-).
76958643	-0.5719131 9.601575 -5.767921 -0.25933546 -8.339779 -17.932253 -11.08414 -2.3540614 7.4682865 14.942766 4.6303043 -7.051198 -9.533005 23.249672 7.4519777 1.1214935 15.552838 -4.2937646 -31.091705 11.917554 -12.518048 -28.376623 -15.882578 0.057737637 -11.728962 5.6693053 -1.9184775 18.45789 1.4613667 -15.313705 5.312109 -6.847873 -1.9800231 13.780721 25.692678 -0.4866681 -4.6715736 13.837236 -9.966062 -1.6619189 -11.473469 11.405262 14.27178 -7.445856 -3.627815 -13.328014 1.0847747 1.8341395 0.3972119 19.342495 15.016413 -8.018676 16.63995 -2.900186 9.436847 9.510553 -5.5999947 9.508014 -6.0159645 -0.17903133 11.824379 -9.971161 -2.5756488 21.954025 -8.013456 -4.166455 8.362788 15.412754 1.9246721 -9.55213 -7.831345 6.95264 -17.504896 0.5308112 7.7713513 -8.167881 -9.103963 19.162945 4.360899 12.471431 -11.480165 -2.267806 4.976668 13.004939 6.61271 -13.285113 13.077799 -10.849278 21.4256 -9.821435 -0.49946135 1.417642 -1.9242303 1.9616282 -7.511846 8.38869 0.7728987 7.351506 -2.345745 -8.482099 6.1044407 -13.846952 -17.712946 0.5156887 18.858482 7.3182955 -1.3633032 -10.056642 -8.4536 8.432547 -11.540619 0.13864972 0.6922997 -4.993848 20.76741 -12.988863 1.2976779 3.8215284 15.16622 10.104534 5.370167 4.096028 -11.830298 -1.6602217 15.898561 -27.526743 26.256777 8.4974985 -13.379842 16.690224 10.235949 8.383576 -22.37016 14.532171 31.259037 5.459654 8.973365 5.4177365 15.841613 20.689186 -3.3699727 -2.9174237 -4.5730658 6.5753493 12.763769 -6.5071507 -10.479959 15.14503 -17.340834 -0.90683496 2.6457956 -1.6793145 -24.915905 9.248083 0.5888698 -4.0190945 20.56006 8.706811 15.733717 -14.659648 -16.715122 3.5933304 -10.74242 -5.411658 0.37041143 -3.4588027 28.404839 12.138293 -19.123566 -6.336622 5.4479933 17.855583 5.8548517 2.5883377 -7.5429893 -6.028694 3.7788658 14.098086 -2.360766 3.999695 -9.205429 4.806712 -16.473202 -2.874121 6.8323917 -9.551033 -9.655811 3.8764832 5.1580634 1.9115056 12.944588 8.481686 2.9176931 0.881318 6.956984 1.371836 11.374941 0.33374092 3.6808572 9.38481 5.205878 -5.7270308 6.495017 20.554953 6.0289817 5.492538 4.3288813 -6.584422 4.6512046 7.268809 6.1727057 -0.80052584 -1.9648376 -10.521738 -0.8349085 7.268478 0.72625744 0.43960485 -2.6886811 -9.031181 3.1898146 -13.146467 -2.5795825 5.159517 -8.306055 -14.084443 -11.861836 0.7372436 1.1073787 3.8488681 4.065871 2.6052077 10.048509 -2.6495914 -1.5689647 -0.49743503 10.543777 -0.2556194 -11.14016 -16.75477 -9.836813 -5.104614 -10.824077 2.9831054 1.5632355 -4.051971 1.6181171 -1.0838581 -8.747908 -17.771973 13.450057 5.038476 -6.5456824 14.035185 7.185135 10.927899 11.453602 -12.264585 -4.5034013 3.6774948 -17.313364 0.3628508 -12.756133 -2.6617544 -9.910025 -4.552495 7.187704 -5.6617694 10.641818 2.6146069 2.9392285 -7.8738813 -5.526901 3.4155374 14.849316 1.5784897 0.26322794 -0.051116362 -0.2463158 -2.7032273 -17.157213 -6.1300197 -0.6244655 13.0465975 6.515756 -13.691373 -18.200184 -2.7704446 16.590683 9.298096 -0.23486102 -9.291935 29.200167 -3.4155152 -6.004106 -26.565044 4.4173994 -9.700368 -1.023133 14.03575	Oligomycin D is an oligomycin with formula C44H72O11 that is oligomycin A in which the methyl substituent adjacent to the spirocyclic centre has been replaced by a hydrogen. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor, an antineoplastic agent and a nematicide. It is an oligomycin, a pentol, a triketone and an antibiotic antifungal agent.
5459768	2.4529016 2.1265492 -0.42301443 -1.3403575 -1.8561733 -4.416037 -0.90364724 0.34012687 1.7930363 2.1123164 -0.12044424 -0.89037323 -1.7863486 2.2547293 -0.32557768 1.5958791 3.30459 -1.1239525 -4.8232026 3.906056 -2.6569917 -4.1804633 -3.142264 -2.129417 -2.6718843 0.3707521 1.170264 4.352958 -0.17890126 -0.7687603 0.16160794 0.97146726 0.9142203 2.862883 4.8908873 0.58244485 -0.9858123 2.223885 -0.2074621 0.80441475 -4.5206003 1.7851919 3.0661955 1.2387521 -0.6059687 0.3707494 1.1267521 0.49232307 -1.5685126 3.4700825 2.145282 -1.4114925 1.6056714 0.20603429 1.9179099 1.6378517 -0.17616299 3.1222057 -1.001805 -0.43704778 2.1317687 -1.7923403 0.33816245 3.7708306 -2.6938653 -0.48501346 0.63495415 1.6166241 0.7505578 -1.9347622 -0.08869172 2.9177742 -2.761127 -0.11723718 0.9413927 -3.3375525 -3.12932 3.9488535 1.5606298 1.6476128 -2.8524346 -3.2901025 -0.3621574 2.3027897 2.4580045 -3.3452196 1.7405995 -0.6489342 3.529363 -1.3808609 0.85724795 -1.0403657 -0.96098465 1.8748555 -1.2663517 0.5661283 0.55484545 -0.90887153 -1.3820024 -2.0692782 1.9055167 -1.8756249 -4.151212 -1.2176627 3.749946 1.2649099 -3.8252947 -1.3637567 -1.8352256 2.7915623 -2.327742 -0.34031522 2.7494352 0.43972427 3.4687324 -4.085541 -0.20540576 2.232082 2.999047 2.0595472 0.85837585 0.04229679 -2.9984004 -1.754759 2.1119723 -4.439793 4.3590174 2.3369422 -3.8046958 2.273333 1.0767279 1.9454598 -5.869818 3.1990564 6.160967 0.9814122 2.7421377 0.87390256 4.34869 4.016035 -1.8820329 0.044967294 0.24062963 1.754179 3.2482672 -1.8374071 -3.3180559 4.8303356 -2.3828466 1.7529292 1.0574301 1.0137988 -2.191163 0.1721676 1.251738 0.43762463 5.7480206 2.4030685 4.0264764 -1.9578624 -6.4777417 -0.66889447 -3.296881 -0.24064332 -2.942316 -2.5760033 7.04716 2.3088703 -2.9617074 -1.380096 0.50866634 1.5994203 2.2382026 0.10192738 -0.805236 -0.044820987 2.9234786 4.1111126 -1.2119652 1.6095095 -0.0859599 0.7022948 -3.7440321 1.0031672 1.3544245 -0.59901154 0.7247484 -2.7343109 0.3690986 0.3563376 3.7479746 2.8172054 2.401932 -1.5912819 -0.43147418 2.943249 2.0220284 1.153557 0.6522826 1.4391395 0.6581148 0.44403687 2.170992 3.3076777 1.6094487 1.6187791 0.97648174 -0.08902716 0.20952766 3.5198133 1.8278508 0.40689218 -2.336961 -0.29375502 1.4875886 2.3782737 -0.85922396 -2.7140625 -0.0074575944 -1.0464315 0.8173097 -0.8679104 -1.5650066 2.0613408 -0.45085904 -2.8709803 -2.412281 1.4079597 0.020016931 0.3663 0.6805571 -0.44473284 1.2203641 0.8400221 -0.3325214 1.5804133 2.3418505 0.59049636 -1.1358111 -2.29961 -2.2896938 -1.3042458 -1.7307932 1.8969374 -0.17345767 -0.86511415 0.022197872 1.1957365 -1.4092704 -2.1844525 2.6091573 0.6123697 -1.4453706 1.3806909 1.0224525 2.7080164 2.3441842 -3.6234536 -0.43990293 0.54462606 -3.1886425 -1.1034462 -1.1379322 0.29754752 -1.8581765 -1.5458119 2.0211747 -0.73349506 3.198748 0.2839165 -0.8773013 1.0868697 0.19930714 0.39019418 3.9838638 1.1583138 -1.0610173 -3.2098258 -1.1475564 -0.7958045 -1.4213183 -1.9718595 1.4644362 -0.59028614 0.015973128 -5.0486174 -2.906291 -1.4376086 3.236539 0.7459477 1.1740441 -3.8010967 5.9977427 -0.4815285 -1.0731452 -6.056924 0.48769376 -1.6512597 2.2769682 2.836176	(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid is a hydroxy monocarboxylic acid. It derives from a cyclohexanecarboxylic acid. It is a conjugate acid of a (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate.
91848664	-4.789343 10.7845 4.9983106 -3.6047778 -3.8297617 -26.977957 2.3066945 -1.128185 13.112026 6.7595577 2.6539524 -7.032838 -11.043533 4.8242846 4.6626515 -1.0409696 8.012097 -11.218185 -30.228878 15.963699 -8.607766 -24.156025 -16.139801 -8.360725 -9.049382 3.7725947 6.963478 10.06479 1.3362721 -10.691357 4.7556562 -7.0481567 2.1456356 13.571872 20.34491 3.601406 -7.772365 14.359887 1.4336889 1.5597606 -14.3375025 7.711661 1.3183479 -0.027963161 -6.0073466 -0.06015089 -1.3760147 11.105276 -5.6928067 26.554577 12.323217 -3.6200411 13.408699 5.2276316 17.848673 1.9268568 -2.5804262 17.223946 -4.274745 -4.682997 9.315512 -11.191411 4.5397005 12.038858 -10.4508295 -0.4303522 10.290894 4.5881667 -0.4663906 -8.305594 1.504221 6.8648915 -17.16875 3.1754014 -0.9119371 -7.364904 -21.090431 13.598121 1.80161 4.9056854 -14.954721 -11.486215 -7.191844 5.5823174 9.526666 -6.8336287 11.376978 4.7812724 13.7596445 -1.842176 -0.9331211 -0.93178076 -0.7613442 8.019035 -2.9038234 0.34735847 11.738044 2.4473276 -4.020818 -5.751299 14.421638 -2.2249339 -19.429478 -4.2260976 11.163161 2.5888948 -6.4637513 3.8759022 1.2554228 9.808133 -10.50807 4.85784 1.7882552 -2.2648296 20.202797 -13.110471 -6.3525505 9.57099 13.749228 11.4923 9.120989 5.375735 -15.362774 -5.181155 11.620951 -22.464378 20.739017 15.182352 -15.572214 11.714723 0.6465393 10.169486 -22.324728 22.67385 28.983171 2.2446923 3.862801 -3.8271139 28.209955 17.463999 -9.887463 -1.6524966 3.9222386 8.768308 28.578522 -16.259575 -10.27851 22.08864 -14.789732 1.7068288 6.6943326 7.2904034 -16.470396 6.567354 4.4666834 5.925953 25.850536 14.967705 26.674679 -6.994294 -24.95057 -1.3378358 -13.42142 -1.9621216 5.614256 -4.727916 36.247063 9.539831 -17.225395 1.4327794 9.683781 14.924478 13.131894 -3.4594312 -5.9326797 0.88844836 24.580421 22.498655 -6.6603594 -4.622323 -12.565621 0.10658948 -15.323413 4.556453 2.937883 -1.8240339 1.6303389 -7.43405 7.512871 0.54933965 12.009664 8.54608 5.4737115 5.4413743 2.4579709 10.3601 7.529622 3.0633235 4.611333 2.001592 -0.23581278 0.17050017 7.931086 17.348904 7.39415 -1.8766503 1.4751859 -1.0877053 1.3611213 9.73364 6.0372396 -2.7560718 -8.594126 -3.1269886 -3.3978953 11.181079 -5.6681275 -1.6162051 9.177477 -5.630186 -0.9216604 2.257515 -4.0405354 15.512821 -10.734911 -10.716682 -11.967492 8.954261 1.4258972 9.983492 0.98217493 4.3440375 0.7671773 0.6102145 0.14068621 0.04506336 11.437213 0.2484579 -20.481024 -11.630209 -1.5869746 0.253206 -1.4734447 -4.0114636 11.81353 0.56438196 0.23317824 -7.4784737 -6.038378 -1.4622941 8.452898 5.1624975 -7.74931 8.911917 6.5059276 8.300478 2.5889432 -17.151073 -6.815552 4.837188 -8.05451 -10.29509 3.0025432 -1.2125995 2.3577793 -4.4248385 9.961099 7.653491 15.790134 -6.417066 2.66651 1.8892528 -0.8897437 3.015958 20.565823 18.756662 -4.229827 -8.70431 7.7776546 8.555117 -2.2145398 0.19031587 4.7155495 1.4923377 13.951924 -11.740033 -8.32049 -2.1386557 16.233416 3.4131527 11.589498 -12.649991 26.205702 -5.3531384 2.6257346 -25.243128 -4.6323023 -5.37832 13.159354 7.8895626	Beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-D-Galp is an amino trisaccharide consisting of N-acetyl-beta-D-galactosaminyl and 5-acetyl-alpha-neuraminyl residues linked respectively (1->4) and (2->3) to D-galactose. It has a role as an epitope.
86289605	-4.07651 21.216196 6.758235 -5.5133715 -5.7013245 -34.417027 -0.8707883 -1.1810472 15.8758 4.881854 0.4814036 -7.8178782 -18.310843 11.271184 5.3829627 0.19756389 9.248553 -9.858802 -44.130394 20.848648 -12.851561 -27.379202 -18.99535 -10.113435 -14.934308 7.8113317 5.4745207 12.327462 2.3718543 -11.118969 6.693144 -9.271956 1.5237206 16.148876 30.083395 2.9865475 -7.818925 18.786009 -1.8566121 0.8486053 -20.904106 6.260018 -0.8673837 -1.5059478 -7.253014 -1.2752924 -2.938024 13.658436 -7.0674443 35.151127 12.803031 -3.9613793 14.06402 0.97677326 19.637476 5.147738 -2.453359 21.140297 -5.240707 -4.346943 7.531257 -16.119143 5.0116286 18.139587 -10.023667 -4.273859 12.959083 7.11097 -1.3187537 -10.330685 -0.4808915 10.679176 -14.765753 5.2598834 0.62489134 -7.3812494 -22.577684 21.576542 0.40415487 8.259518 -17.496777 -12.85764 -4.553291 6.5541034 11.929613 -8.552395 16.615528 6.2526927 19.042864 -5.3610272 0.17402059 -6.846458 -3.1299005 3.057534 -1.416672 0.42689198 10.473051 4.2270164 -2.8108497 -4.9874654 17.663677 -3.2486188 -22.579918 -5.3885245 17.482573 5.699215 -5.5059204 9.410631 0.8329674 6.7501693 -11.198145 4.976552 6.019084 -4.0461197 27.58426 -15.15777 -12.913473 9.630286 18.239979 11.44394 11.238273 8.309678 -23.995415 -6.1252046 9.457328 -29.6673 22.970785 19.7489 -22.601488 11.899311 -0.2205285 7.873325 -23.007584 23.187717 39.309227 3.7088473 6.4312553 -4.12472 30.211624 19.774328 -13.45478 -1.9489721 6.44145 9.533093 34.74248 -18.82153 -12.348183 25.5235 -17.812265 2.4375246 11.527947 9.032093 -18.40353 6.8972616 1.6503457 11.535342 33.613346 19.54119 28.857788 -9.72117 -27.344217 -0.26363954 -12.76678 -2.1508422 7.997624 -3.6290827 47.025143 7.2129607 -15.03535 1.6880603 10.914578 16.924065 13.349432 -7.6484537 -7.284845 5.11112 26.477089 24.621397 -9.053084 -3.4664264 -18.12183 -2.3267734 -21.295584 4.4689026 5.3423886 -3.6793532 6.9349833 -8.843422 9.714039 2.0396576 12.651618 13.268555 4.4945574 8.987924 3.4608848 13.341964 10.171822 4.6113787 4.8644676 1.7106953 3.087006 2.352193 11.969364 22.589407 11.8201 -2.5551538 -2.2299914 -3.1536481 0.33949548 12.429338 9.766783 -2.9096773 -13.184292 -5.65352 -5.4822874 12.449374 -4.4576707 0.9785581 11.296454 -8.74262 -1.4889914 -2.324427 -0.08134477 20.18046 -14.267579 -16.398355 -14.94098 9.900145 3.1513653 9.307126 2.3411865 5.623116 4.259459 1.5814124 1.8332143 -2.791035 18.2029 3.1375098 -24.230576 -15.635206 -5.41923 -4.2712708 -3.698874 -2.6234894 20.634178 1.5822319 -2.262905 -10.127143 -5.415472 -2.717548 11.381628 6.2906322 -9.977955 13.166678 11.964877 10.587187 3.516106 -24.043741 -9.330062 9.035309 -12.284159 -10.3489065 7.074738 0.5793263 5.1025176 -7.1339245 14.03906 4.1996813 16.551807 -7.206292 3.0431383 2.7122347 -6.6386228 0.2074376 27.66436 29.146744 -3.1792958 -11.712905 9.357656 9.106064 0.5891543 -2.4835439 4.65633 2.3892827 19.49432 -13.540891 -16.13926 -3.5372703 21.507421 5.6444182 8.245566 -14.774636 34.845642 -8.295255 2.4209154 -28.773602 -5.323542 -10.555505 16.713745 9.131336	L-alpha-D-Hepp-(1->7)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo is a linear tetrasaccharide comprising three L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-alpha-D-mannooctanoic acid, alpha-Kdo) residue in a (1->7), (1->3), (1->5) sequence.
440664	6.5866475 4.6456017 -1.3787531 -4.320233 -5.5553503 -3.7396977 -5.5075507 -0.35393775 -0.08435544 8.748498 7.293701 -9.205534 -2.0188923 9.086053 0.2205755 0.34788033 8.22952 -2.8221712 -8.41575 4.0558968 -8.334489 -7.913243 -10.127262 -1.6557004 -10.271375 3.8434768 1.4700449 17.689623 -1.6124066 -6.8189697 3.5411153 1.8627604 -4.1068473 6.552091 13.315459 -1.2260426 -2.6179352 4.481928 -7.208977 0.39615792 -5.316038 0.24858868 11.140863 -2.318068 -4.0508976 -3.734674 2.4337182 -1.2866366 -1.8647375 5.719353 5.873239 -4.15788 4.716452 -1.2663647 2.3893583 6.132224 1.5703384 7.230722 -1.6280864 -1.3178167 6.1024084 -10.912071 -1.2297808 14.99486 -2.106876 -1.8682482 4.210397 4.601815 4.148189 -5.3461685 -6.6373897 2.4185271 -7.518286 -0.83625495 4.296099 -4.1969414 -1.2807742 11.304403 3.8966675 5.198206 -4.9000998 0.41220555 -0.9246141 9.154731 3.2390358 -8.406491 6.0232005 -4.512218 16.032393 -5.5255346 4.3187027 -1.8704283 -3.352056 1.2195452 -3.4973574 7.9159713 -2.3845682 2.3482258 -3.6381693 -0.2878859 1.9905118 -8.538232 -8.319555 1.2638497 4.956118 6.0702815 -8.522596 -6.5866904 -6.3782997 9.409611 -8.534707 2.2803712 3.3751664 -0.0645379 7.289825 -5.671045 -1.2404902 -0.31728026 6.357347 9.846081 3.5944 5.3219986 -4.747785 -1.0108384 6.628182 -13.553829 11.362967 5.9561925 -3.91484 8.159089 6.1537547 1.0402324 -11.395155 3.9576917 8.047879 0.35769975 5.815454 4.8380947 10.343774 5.556685 -6.836501 0.26039898 1.0243645 5.854604 0.22126222 -8.003399 -6.796892 6.6404023 -5.552766 -0.54200983 -6.1452413 -2.2995253 -7.1655765 4.371825 5.228958 -4.14398 3.9845693 5.679409 7.459247 -2.8061304 -5.8510036 1.4138587 -7.508799 -7.2914586 -11.624995 -1.9580878 9.215444 3.7756598 -5.3321977 -2.747183 -2.0338242 5.4480963 -0.35530743 1.5688479 -4.9740963 -4.5314612 0.57246065 10.138606 -6.076577 -2.6453993 -2.6415257 6.434754 -6.6715784 1.6071281 6.9575667 2.8900752 -0.75570846 1.1144831 3.6230693 5.8448887 6.3848743 8.658436 4.326609 -7.396771 3.480421 0.97984326 6.817562 1.6263206 3.9438243 4.7336154 3.8611689 3.3440142 5.6871576 9.698303 5.2056994 4.291442 5.408268 -0.5853395 1.4668728 6.4820437 0.80624986 -5.2085333 -7.6885695 -7.8991113 0.79870677 2.3474228 1.4111036 -4.217327 0.19855547 1.9007868 4.221892 -6.74903 -4.8228683 -0.5538088 -2.6318188 -6.9844437 -5.310128 1.3344178 -2.3115332 9.3136 -1.3613173 -1.1385547 3.3103733 -1.2488987 4.7266192 3.160049 4.63116 1.3825625 -1.3210266 -9.003538 -6.626316 -0.16204217 -4.2746563 2.0553422 -4.9945197 -0.36086822 -1.3538797 4.248713 -4.974798 -5.5618854 4.5224524 0.3402421 -1.1371818 4.3199005 -0.2638863 8.1722 4.8955255 -3.6362066 -0.5789457 2.7054262 -6.1725087 3.2259367 -4.3409905 1.7452581 -2.321214 -2.7404761 0.86534816 -3.9956343 6.5968866 -0.64652014 -1.5117131 -4.3997025 -5.223489 5.785837 10.656989 -1.5783727 -1.4416208 -0.49430192 -2.4980707 -7.1113124 -10.60474 -3.853816 -1.2169437 2.2943702 2.7003345 -7.3640265 -13.30238 -2.7121665 10.322713 5.1054764 4.6467323 -0.34028324 13.152081 -1.1594232 -5.569198 -14.166113 0.5133496 -2.908141 0.5922196 5.583812	5,6beta-epoxy-5beta-cholestane is the epoxide formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with beta-configuration at both C-5 and C-6. It has a role as a mouse metabolite. It derives from a hydride of a 5beta-cholestane.
440452	-1.531833 4.590134 -3.5613673 -3.7736554 -3.7599509 -8.730182 -3.114143 2.461746 0.03371659 3.9581568 0.7487719 -5.0627484 0.82595146 -0.7347451 -2.3466597 -3.806162 3.5411181 1.0180491 -7.0276327 4.9518366 -1.5658182 -8.3357 -5.654777 -8.015083 -2.5892282 0.79411876 3.5891805 5.280843 -4.0363097 -8.625794 -0.7022735 -4.319331 2.044515 8.262058 4.221214 5.275935 -1.595576 3.8760555 0.54586107 6.820409 -3.8771517 4.6749034 3.7229214 0.6226688 -7.2464814 -0.08963375 3.064111 -0.033316985 -4.136656 1.8688076 8.816236 0.6405361 4.251094 5.264504 4.1043334 -0.5640913 0.8091266 -1.0662676 0.40718257 -2.6915064 1.3227477 -6.684778 0.40941548 7.3185225 -6.4228916 4.754228 4.1894217 1.9566654 0.29828548 2.6389923 2.8312435 5.867405 -8.744522 -2.671241 -4.364494 -5.2443237 -10.150229 2.3104239 4.6911564 6.331992 -5.3819537 -7.2265477 -0.77667385 5.8337574 2.98298 -0.70800036 1.9808857 5.539662 10.209996 -4.353733 -4.9377446 1.4624861 1.0900506 8.448194 -5.1723228 2.3810859 5.7409744 -3.0029268 -3.1137767 0.01534085 5.221218 -4.8716593 -8.381783 -3.3673463 0.008583099 -2.3191695 -2.894536 -3.2786484 -2.6498604 8.316567 -0.9116821 -0.69609636 -9.162648 -2.665802 3.9413927 -2.2107728 3.5685856 4.73185 2.6636107 7.1398954 2.154958 -2.8779533 -4.199444 -2.1312993 4.400567 -7.864336 12.893153 7.5544195 0.30905595 6.579218 7.1852174 2.8374472 -10.531397 8.306903 11.545131 0.20656146 1.940946 1.2726804 14.106797 5.72514 -2.2109783 -0.042657066 -1.5739416 4.677972 11.581112 -11.471406 -4.5671697 10.109135 -5.3996735 0.85800105 3.4741635 -1.5833158 -8.351226 0.9076568 1.0263078 -1.3454907 10.653065 5.923436 9.396063 -6.537786 -12.843032 1.5256219 -9.133853 -3.6471226 0.4611674 -8.034111 15.941117 6.9421744 -8.127381 0.36340487 1.5716192 2.6582308 9.436762 2.7583346 -1.1807451 -2.8307154 10.761988 11.224197 -5.4984684 -2.3306894 3.290267 -1.5991135 -7.450054 -0.9908178 2.6672199 -1.4815863 -4.263246 4.055788 0.13038282 1.1861944 10.930537 5.041224 5.2935753 -1.9342831 -2.7695637 0.16169609 4.478244 3.623558 1.6970133 -0.7796498 -6.6466527 -6.3686366 1.0335906 8.148341 -1.45827 -1.2068533 5.8662567 -1.3829218 4.6415706 4.0260844 4.4494147 0.023212671 4.108779 0.586698 5.1135345 3.6662767 -7.238887 -2.7681556 5.2787943 0.122683704 2.2903352 2.8803718 -7.4026375 3.278762 -12.180004 -0.6184941 0.8608321 2.7579293 -6.4525957 1.7588153 2.888481 4.2593427 -4.647028 -4.6570473 0.6573544 2.9981015 3.7139406 -1.4999485 -3.3468075 -1.3513887 0.7614577 -2.2754688 -2.7302976 -1.4316118 1.6388345 -5.685056 3.5373793 1.001908 -3.6012676 -0.32297632 8.960475 4.4212465 -3.623926 -0.13296932 -2.7169442 1.6771537 6.8503113 -4.4396224 0.7279439 -5.273907 -0.44381312 -8.604766 -4.456377 -2.9515748 -2.2099183 -0.80302787 1.6114218 3.2623985 4.9831185 -1.8767792 -2.5397658 1.4412796 5.3256917 8.766191 5.1845675 0.79554784 -3.3593414 -3.1012118 -4.006323 -2.108466 -6.4828753 1.2813338 0.77822024 -0.07610351 3.9262693 -1.9067788 2.0207953 1.7949762 3.346105 0.949318 9.632799 -2.7438385 6.7406206 -0.6960675 2.3835702 -10.788815 2.8785007 1.0921578 5.447244 6.0319757	(7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanic acid is a cephalosporin having an acetoxy group at the 3-position and a 5-carboxy-5-oxopentanamido group at the 7-position. It is a conjugate acid of a (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-).
10415542	6.916117 14.474656 3.0580094 -7.0506425 1.5352619 -9.644537 -8.380749 2.0553074 -12.445595 10.961296 21.674889 -8.773723 6.146454 6.605274 3.7971814 -5.9856253 5.584255 8.272128 -21.344244 5.372728 -2.3361387 -5.228602 -0.6493591 -10.331575 -11.909195 7.8222156 1.1718715 18.036598 -7.404931 -11.315568 -0.4713726 -9.248096 -7.8299847 5.8641186 21.00371 11.896528 0.4086148 17.042807 -0.4217898 6.6454964 0.68587095 -11.243884 -5.9726233 -4.7893405 -14.085928 5.575149 3.593474 1.0697403 -3.687551 3.9626439 15.670213 5.904289 12.788522 5.753143 8.046801 -9.529722 -1.989117 1.6178576 -2.9246058 -8.733372 1.9101796 -14.997901 1.9301426 17.675999 3.5973651 2.8520136 5.106723 -2.5185666 9.067106 -14.416312 5.220132 -0.48149207 -7.8818507 4.007822 -0.4546554 7.359831 -9.818251 12.593151 6.8826284 6.984062 -5.3081217 1.5514663 3.1843655 13.896377 2.2825456 -1.542404 2.3813953 2.346135 18.22792 -11.164815 0.093295164 3.4568224 13.147929 -5.5021634 -6.4109674 1.375518 3.6483686 0.9412007 4.830855 6.6611714 8.103884 2.819584 -6.6907315 -1.7671002 -14.578506 5.932131 -0.9313986 -2.6379216 8.150731 14.23392 -9.716459 -1.3365451 -18.903965 -6.711706 3.6210785 9.071265 -12.447407 10.356577 9.590918 11.290744 22.263817 -0.8102735 0.4466769 2.1265404 14.140215 -33.436558 18.4438 23.4549 -6.7004375 19.086994 14.327651 -11.480931 -8.52301 5.2503037 13.794434 -3.1387947 6.668932 0.27303272 19.277388 7.653556 -5.00221 0.25066322 3.5563362 6.352309 17.26687 -22.761288 -2.1085958 18.221695 -13.369687 -1.3436841 1.9498727 -1.7388701 -19.26782 2.3614705 -4.7042074 5.3265495 0.7304338 15.866539 23.578926 -5.767064 -15.129752 10.958998 -5.3693433 -8.232892 16.816387 -0.2752293 5.055664 16.143661 -6.717868 9.721238 5.4300027 14.823187 1.0944374 5.3103895 -0.3146597 2.7089677 23.112915 5.0883417 -8.198203 -8.490505 0.115113094 5.6036515 -8.176921 -5.169046 11.35865 2.979065 -7.1443634 -0.07797592 5.178037 8.978613 5.8423734 18.745852 1.9479108 -3.3603892 4.121839 6.562149 8.57427 6.5186453 5.9496555 4.471606 -2.9117746 1.103739 3.734795 0.29050094 8.950724 -4.369854 0.55084574 -7.65645 5.7639275 -0.75159127 -6.122214 2.2177773 8.320941 -12.12901 1.2093465 -2.1246548 3.0630577 -6.1796637 12.802916 -5.9785357 -5.941969 13.639903 -8.992788 4.0527906 -23.831352 3.1976247 -13.004358 -2.7167518 -4.241668 6.6539736 10.528768 5.9101257 -1.3505166 -10.6154995 6.775486 0.3069963 16.917213 -5.20807 -14.1226845 -9.664849 -2.5184233 -0.17661548 4.415038 -6.451564 3.2182837 6.38612 -4.5868993 1.7535511 -3.3489673 17.440361 10.579994 6.519602 1.1475269 1.5345476 5.8613825 -6.8354187 12.616565 -5.572772 -12.530573 -8.523337 9.280087 -7.0834484 -5.124397 -8.907426 8.848425 1.860231 9.406452 -6.2695227 12.56209 -4.876432 -7.5242004 -0.7976936 2.3392756 1.6266475 2.4970605 20.749731 -0.7527679 -1.7007965 11.890536 -6.30207 -6.056206 6.055969 -7.857682 4.326932 11.973165 9.932988 4.5897593 -8.297343 8.868185 8.384733 8.743417 3.887611 9.5478 -4.8958807 9.841123 -4.024248 -2.3133483 5.6727867 2.3109643 4.4915996	1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 22:6 in which the remaining acyl group is (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl. It has a role as a human metabolite and a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
24896704	4.127529 6.877401 -1.774567 -5.629508 -5.9389224 -4.873658 -7.3118477 3.5365489 -2.9231927 9.636291 10.341534 -8.772396 3.7919052 11.28077 4.728911 -5.747852 10.38013 0.48551127 -12.796409 2.522401 -2.0110052 -10.037313 -7.463532 -6.129554 -6.755669 2.5253284 4.2167335 16.966805 -3.4506633 -8.698591 -1.121307 -0.91768235 0.48969075 5.832222 11.7771225 4.930239 1.3785836 4.086104 -1.2134913 1.3877202 -1.1962726 -0.9652362 7.4325194 -5.9924965 -3.418927 1.2809854 1.2715837 -1.4321852 -1.5711287 2.817363 7.940661 -2.4004483 4.6069555 4.176604 1.395956 2.4790719 -2.7970483 0.43287396 0.16394812 -2.6112814 4.7210817 -5.843578 -3.8770175 8.632235 -1.7654145 1.66271 2.4959238 3.7076788 3.6956732 -4.5357523 3.7417412 1.0912533 -9.015189 -0.93752825 -0.20959955 -3.2439377 -4.743639 11.097816 5.745857 4.598901 -3.6483803 -2.3209152 0.919369 7.1937265 2.0263426 -2.4924314 0.54248905 -4.2498574 12.032358 -5.2915606 0.81699175 1.5714557 4.0750413 0.7154316 -1.9847485 3.2144012 2.0695026 1.8993024 -3.4597175 -0.3850835 3.0716133 -8.440164 -8.951244 -2.5746233 0.54214394 5.3555484 -1.790924 -3.9500246 2.0093946 4.164172 -5.111174 3.9798481 -6.6677217 -5.470148 3.9541304 -5.078284 -3.0736864 0.84216547 5.6274605 12.060471 7.0843177 1.1953256 1.1057354 -0.26746744 5.974505 -14.166851 9.715533 5.1737056 -2.6201856 9.248058 5.237693 0.48486942 -10.036407 2.8808637 11.858351 2.2618117 1.9373009 1.8846691 14.332611 11.049326 -5.141675 1.2446587 -0.04002338 6.501556 5.8854413 -15.61372 -7.1481113 5.689695 -8.080072 -0.807469 -2.93595 -2.7544308 -14.486735 4.3380933 2.8024085 -3.1729243 5.3805666 8.123993 10.183002 -6.5697246 -8.420054 6.255892 -2.9480462 -7.0041018 1.2676798 0.035386898 7.273214 8.09703 -5.9688177 -0.8238694 1.0088047 7.9071817 1.2810895 2.2283938 -4.7074947 -1.952457 5.2735987 6.187637 -3.3161993 0.45129877 0.7425649 0.5477307 -10.550165 -2.5572019 3.9454763 -0.230705 -7.4532 3.6006072 -0.53922904 1.8637787 5.4658847 8.952616 4.020001 -3.3104694 1.4760858 2.5828733 8.31249 -2.288121 3.3034484 3.6238809 1.5350881 -1.2517008 3.2857418 7.2675266 -0.7396868 -0.108422786 3.6930547 -5.128583 5.329943 1.9368427 -0.51763415 5.0132165 2.4398963 -6.924842 5.0398273 -3.39357 0.44872192 -2.7750516 3.527673 -0.3354619 2.8063107 0.92355025 -7.2548666 2.206316 -8.17064 -0.85103035 0.22352085 1.0761176 0.7843093 1.3115927 1.3447547 3.132516 2.5047061 -6.4214883 1.8771405 -0.59622777 3.074618 -3.9448843 -3.1491249 -10.053477 -4.692115 -1.4815054 -5.8629837 -1.1657107 -2.4861693 0.42645568 0.3788222 2.6755314 -4.634385 1.5410976 5.1133842 3.2689357 -0.40760812 1.711746 0.77485156 0.17171082 7.367711 -4.1416755 -2.3625445 -4.949127 -4.098743 -6.5250964 -5.9230947 1.0460672 -4.3324156 2.384543 5.9470735 -0.06703403 4.3725095 -0.8789983 -2.463507 -0.94566923 1.1685575 7.3469076 2.5442019 3.7283964 -0.6819382 4.087035 1.3373224 -3.6322207 -12.585768 3.9550412 -3.9211118 0.69665575 5.3298993 -2.7967503 -5.159916 0.43910065 9.716726 7.193036 3.9194396 2.8998299 8.236514 3.4528706 -1.2932575 -9.113567 4.2223797 0.92432106 2.5832992 6.220378	Aplysinoplide A is a sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesterterpenoid, a butenolide, a primary alcohol and a secondary alcohol.
8682	1.3030334 6.551856 -2.622388 -2.8039489 1.9207625 0.47704163 -3.37434 5.030586 0.060964204 1.8729517 1.6398315 -4.845794 1.8455003 13.153551 1.8678073 -4.480249 1.4079958 1.319613 -8.078765 3.026374 -2.9033904 -4.113022 -4.268745 -4.0520043 -3.067419 2.1570127 -0.9001328 5.46925 -2.399649 -4.549687 0.28387168 0.36146086 3.2798128 4.0376234 4.34298 4.0951633 1.1241847 3.4586966 -2.2428212 -2.020333 -0.45515716 -0.9029202 1.2418355 -2.9170363 -4.4991407 1.6712096 5.6367235 -2.0938103 1.2210575 -1.4049637 3.0493255 -2.4301226 3.2648103 3.4582837 0.04497242 -2.5728788 0.56188166 -4.9060097 -3.175751 -2.6172535 -1.3538233 -1.7500126 1.9195614 3.309113 -1.9159505 2.083187 -3.5920763 1.516495 -1.771651 -0.41799468 1.2904135 1.8833627 -4.3222094 -4.587797 -2.4544675 -0.41966447 -5.21748 4.6840973 5.484021 5.012893 0.88875484 -3.3581154 3.3831956 1.5334334 -3.042346 3.5489175 3.6622822 0.81689066 5.9288597 -2.9239454 -6.1553507 -0.7690709 2.3782997 -0.56262946 -1.302081 2.4204962 1.9810827 1.5614972 -1.5775162 1.3374414 -0.04244274 -4.3298707 -4.9581156 -1.2291331 1.3609723 -0.2063083 3.3687418 -1.6963394 1.8130271 2.778506 -1.998547 -1.2513245 -5.7907076 -4.812229 3.60472 -0.9573933 4.3978643 -0.5416129 0.3630858 7.4272666 6.210678 -1.9780607 -6.5274744 -0.008059442 4.2573314 -7.723015 8.703819 0.14685923 2.4574044 5.7442956 5.584364 -0.61346567 -7.165638 2.184884 9.760857 1.897131 2.1748707 -1.2296716 7.520235 8.201623 -3.4158318 1.2874725 0.55184823 3.2876282 6.0389776 -5.763871 -2.302804 5.4218225 -8.308816 2.175966 5.1585283 -0.937918 -11.731206 -0.098675475 -2.0942118 -1.8263578 5.547691 3.2800543 4.729027 -7.3250375 -0.5586604 2.1841056 -7.8793087 -3.4370112 3.4729931 -4.294309 6.2350407 3.731883 0.50458395 1.0152926 1.2885437 -0.1811854 5.1939273 -1.6725224 0.6673808 -2.2789776 4.344548 1.5381947 -0.61076486 -0.024171807 2.847549 -0.4776132 -1.7420802 -4.477159 4.8155584 -3.4427314 -3.5729294 3.6074462 -0.6510556 -2.6474464 10.151517 4.223235 -1.0046912 -1.0007299 -2.8555708 -2.1020217 -2.3771548 -2.1688592 -0.93557376 -1.7388073 1.2761078 -6.473726 3.5683396 3.757559 0.07459051 3.3126292 0.4107962 -3.437533 5.826276 2.4564075 1.8846818 5.8758016 3.3325675 3.3567924 2.3364882 1.4852355 -0.33865812 4.7782373 0.8275585 -2.5182095 0.4492543 -5.987933 -5.0780797 -0.82362056 -6.1599727 -3.2274482 3.0475054 -4.0909014 2.1577566 -6.1048613 -0.4295535 3.8265998 0.8909825 -3.3608544 -0.020537721 -0.70799077 0.93471473 -0.36770043 2.6370933 1.0578578 1.9663026 -6.4576354 -3.9495142 -1.5464181 2.3986883 0.057472333 5.044124 0.8409003 -0.11063649 1.5452293 2.6226144 3.6602912 3.6176298 0.2060464 -1.1093341 -0.51816046 3.1801102 -4.2970705 -1.5864493 -6.4925494 -0.797603 -3.9081442 -6.1083307 2.979396 -1.0334498 1.1187538 0.78984475 1.2725555 0.17284343 1.7084452 -0.35692528 3.148026 3.611893 3.1622725 4.8690114 -2.197249 2.749532 1.4531322 -0.383355 -1.4330765 -1.7107161 -3.347752 -3.940753 1.8263679 4.3016605 -3.8392782 1.6948168 0.15966184 2.106741 -0.49351552 1.4563239 1.3013197 4.5937614 -2.3078468 1.5348668 -5.4602776 -0.8228822 3.8613145 1.1999532 1.9064283	Oxythiamine(1+) is a 1,3-thiazolium cation that is 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole alkylated at the N3 position by a (2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl group. It has a role as an antimetabolite and a vitamin B1 antagonist.
145864721	10.222665 12.324786 0.18419325 -5.5145082 -6.2492714 -18.722233 -6.2401547 -0.09393511 9.926961 14.614075 10.439432 -9.118914 -11.64795 21.497717 7.7628284 3.1045945 20.437876 -7.685511 -32.95831 16.860582 -13.434414 -24.280897 -18.97283 -0.85535705 -19.201551 3.8926892 -0.4719275 25.445696 1.6076205 -11.167705 5.326288 1.6788782 -1.0446329 13.682635 28.4479 -3.0195637 -6.4923735 14.670981 -8.856347 -3.4646728 -18.426445 7.7945075 13.102969 -2.0721707 2.0846057 -3.829099 5.1269565 -1.1143416 -2.4155982 21.727135 11.393829 -13.300237 14.885657 -3.4491172 14.536058 10.772233 -7.6382627 15.681533 -9.925536 1.1135795 10.913292 -11.445022 -5.2621846 22.234898 -7.808044 -6.7497945 6.4815655 10.428346 5.0489764 -11.410874 -9.421574 4.1563168 -16.3762 5.262829 5.6670403 -11.749479 -18.847864 23.095583 7.081296 9.931241 -15.1268015 -6.7631702 -2.4038315 10.709092 6.289503 -12.359366 11.697071 -6.545124 21.868074 -9.575584 3.2168052 -1.4619496 -6.48818 2.5541012 -7.2341137 5.4782753 3.2204862 2.311975 0.061448723 -8.456091 8.70853 -17.1245 -19.579992 -0.1710461 20.034185 11.049055 -11.347436 -14.7857485 -7.9822097 14.429435 -17.427565 7.4413934 12.6729355 -0.88073134 23.90632 -15.585947 -2.915745 0.66340494 15.024025 12.441367 10.081122 6.218489 -14.653264 -6.066873 16.338987 -31.545794 24.424835 8.606351 -17.199547 12.848183 1.2624559 3.8400884 -25.57214 18.858997 26.446482 8.617892 12.390207 -1.0299299 14.736964 22.194855 -12.467256 -0.5482867 -0.23406002 6.0782456 15.113009 -6.1919045 -13.288022 21.39648 -17.143545 2.0131476 4.0098257 5.5207872 -15.710668 2.6037953 2.6682134 1.4804213 22.898026 11.420816 17.97421 -10.288107 -22.36899 0.96648085 -16.159996 -1.9629667 -9.897235 -4.607339 33.64851 12.164363 -17.593681 -7.336679 6.569647 12.99131 6.1224566 -1.3630579 -6.6114173 -2.8434954 7.8224792 18.141705 -2.6932302 5.7417736 -12.674977 7.8022475 -17.149448 0.19819629 4.58171 -5.4859476 -0.7244065 -6.749168 4.5089016 0.86134505 10.629559 10.802183 6.073553 -1.0419083 4.3158116 5.5929165 7.830839 -1.900378 2.5428357 8.820491 7.5948877 0.5558246 11.230407 20.866251 13.238947 7.3976192 0.59455127 -0.46406326 0.4977271 14.5150385 2.5472775 -4.127674 -15.358635 -11.566158 -1.8794171 9.981486 5.7785707 -3.9775028 -3.6618645 -2.5001786 4.750418 -12.10111 -2.52019 5.085117 -1.5552344 -17.551031 -10.7282505 0.3575396 6.9585733 6.5044246 1.4590738 0.3504712 11.3085375 2.2048228 -2.8879385 5.6836605 9.385921 0.88387215 -10.5570135 -16.623384 -9.445571 -5.2745447 -7.7892523 3.4003353 1.056086 0.24227145 1.1827004 2.387645 -4.0331697 -11.440111 5.791259 4.4566655 -5.8299513 7.188733 4.4933877 14.98232 5.7438917 -18.01232 -1.3250074 5.2562356 -15.830503 -0.75248444 -5.361745 -0.187013 -6.329345 -7.9630213 3.7605948 -0.9317969 14.405242 1.7099787 1.2005746 -3.8027027 -2.9644575 4.992877 24.190071 4.9109554 -0.75360304 -7.275699 1.1921755 -1.9228556 -11.475418 -12.595875 1.6280855 7.434852 4.3465734 -20.72719 -18.759546 -7.8730826 22.673487 6.724014 1.2151327 -9.99206 30.259928 -0.50884026 -2.071602 -25.338547 -0.9131069 -6.880538 5.91446 10.941377	Digitoxin(1-) is an organic anion that is the conjugate base of digitoxin resulting from the deprotonation of furanone moiety; major species at pH 7.3. It is a conjugate base of a digitoxin.
5280724	4.342065 8.385874 0.6281107 -6.207488 -1.5365952 -5.875489 -5.862216 2.8897543 -9.357053 6.3951178 10.471294 -7.2989078 4.210645 2.097557 1.5645299 -4.3178525 4.948652 4.825043 -12.202918 3.189869 -2.2070599 -3.448312 -0.034560442 -9.5816765 -5.2333493 4.8742847 3.7898421 10.727989 -5.6219645 -6.594634 -0.4341443 -4.379728 -3.2472625 5.3889723 12.271867 7.7462387 -0.37336868 7.9571943 -0.52700394 5.4918222 1.2579235 -7.3201118 -1.0476644 -0.7632493 -8.52377 3.4870296 -0.79769707 1.816707 -2.5781808 3.4647381 7.251263 5.698269 5.818193 6.045907 1.4446441 -4.837272 -1.3618997 0.83088994 1.5838015 -4.761366 0.61199176 -9.402786 0.13809018 11.104819 2.6576245 1.2076871 2.2372417 -0.6438721 4.3194127 -8.234692 5.1285934 -1.2594241 -5.3061194 1.7014563 -1.7566273 2.5891728 -3.934126 7.5597787 3.6988728 3.2527022 -4.5568027 0.32866526 2.4114661 10.372485 1.8057861 -2.1437747 -2.0789373 -0.30492455 10.292544 -6.576594 2.6473782 3.086077 7.15982 -2.0502825 -1.1474075 0.6329386 -1.211452 0.087312415 0.6581345 3.622513 4.3327017 1.1292856 -5.8711276 -2.3799496 -6.2513733 6.1210756 -2.2635617 2.2991917 3.6665971 6.5449758 -5.0633063 0.7265942 -10.507231 -4.889262 -1.279128 0.5947311 -6.711486 7.7097783 5.844634 9.555662 12.187759 0.94297147 2.2115846 1.211002 7.3970466 -15.93716 8.489693 11.808912 -4.8524404 7.846681 9.630907 -5.7163463 -4.3838778 2.3323736 7.7536554 -5.3023686 2.4897888 0.4867557 12.350542 3.0327516 -2.8849916 0.70420825 2.9759736 5.1984015 8.56904 -14.664643 -4.421927 8.337153 -6.821286 -0.69822985 -1.1760366 -2.4716952 -9.757178 3.4319088 -1.2454534 0.15613465 0.56155866 8.831905 13.317921 -2.2472029 -10.435537 6.211478 -0.65681213 -5.1200714 8.492452 0.5867113 3.911099 9.395425 -3.1480803 5.1522727 -0.21698049 8.726625 -0.8191799 3.0700877 -1.9628586 2.7488482 12.181826 3.73672 -7.09889 -6.517816 1.7096245 1.602695 -6.7396393 0.08573068 7.245285 3.5945914 -4.586822 -1.9142733 4.1349216 6.971859 2.9624937 10.893481 0.80937463 -2.8733976 3.1598046 5.5106883 6.4522753 3.7672224 6.1688676 1.9422853 -0.022662044 2.000712 1.5065669 0.13390522 2.6834385 -4.902173 1.1883498 -4.78508 3.9266517 -1.8585647 -2.2767754 2.9670606 6.7711463 -8.586839 4.3182483 -3.7314568 -0.17770323 -6.59553 6.2762623 -4.206413 -3.5309536 8.825408 -5.373189 4.3147235 -15.103849 4.423211 -7.7225227 0.0007246733 -4.3320575 5.92027 3.9637785 1.8188331 -0.64656246 -4.6847105 3.0502884 -1.3398836 7.8653 -3.0238166 -7.291558 -6.7259507 -3.3795006 -1.6462115 1.8073521 -3.0725672 1.0498579 4.5727344 -2.4965687 -0.38652036 -4.7892923 9.688827 8.223697 1.5107567 -0.8815821 2.5723174 3.068901 -5.7251015 9.5934725 -2.145157 -8.451505 -5.1339664 4.733328 -5.377307 -3.80524 -3.9357588 2.4203417 3.268282 7.749132 -4.024032 7.964703 -2.5320826 -4.1992416 -2.3901896 0.21673495 2.1768703 -0.64397514 11.40818 -1.2462347 1.9983238 6.613525 -4.537677 -7.6952786 5.754774 -2.8854873 2.2175736 7.420896 6.169051 0.88465244 -3.0935867 7.272355 6.8732557 5.735627 1.6432949 5.131673 -1.625487 2.2955084 -2.6339996 2.022477 1.3553599 2.583991 2.371768	15(S)-HETE is an optically active form of 15-HETE having 15(S)-configuration.. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 15(S)-HETE(1-). It is an enantiomer of a 15(R)-HETE.
9820848	-2.3639536 3.8130255 -5.2163024 -3.0416665 -1.7891598 -6.1211467 -5.727809 2.8532481 3.0289302 -1.6183739 8.703253 -9.911224 0.07794356 14.812571 6.397743 -0.9274194 8.559961 2.081175 -15.675131 4.456701 -3.7073698 -8.364943 2.2891145 -4.7167296 2.7407715 -1.4498945 -1.3291919 10.555943 -2.9722478 -4.2274346 -1.5982563 -1.1329594 6.290892 6.360648 1.9709489 6.650295 -0.022826314 1.535219 2.4602854 -3.0378363 -0.013740674 -0.97812384 -1.8631651 -11.288889 2.6341844 -1.966844 9.876246 -6.056445 3.4416885 7.5947404 7.1768675 -0.2635446 4.2013707 7.543737 -1.5022606 4.171106 -8.650837 -5.967098 -3.8564143 -2.136874 -3.140614 -1.6263158 -2.8986483 1.275657 -2.9773824 -0.94206524 3.2854834 7.77415 -3.0559313 7.933464 6.0667877 -2.0517197 -0.90689176 -2.0352674 -3.172323 -6.135023 -7.2771926 12.916717 13.362134 12.592003 -0.20792446 -6.1624203 0.75666595 1.5191147 0.26841843 -0.6448416 -1.3677877 -3.397441 11.291378 -5.655677 -1.8641654 -5.704594 -1.4284759 0.10427557 0.9374443 3.6879597 2.3963244 2.203836 -5.086036 1.1758587 -0.14230114 -9.785433 -10.621094 -1.8043381 7.6204233 0.2090692 -0.27074084 -2.9598658 1.9509556 -2.618491 -5.874143 -2.6069849 -2.245858 -0.9150808 8.226437 -3.6586251 0.3531237 -3.3033972 4.295344 8.744379 6.770094 -1.3754439 -7.7677894 -4.4425397 9.128156 -6.223037 7.788395 4.0651445 -5.388507 3.077557 3.87086 0.8623315 -10.602912 0.66748065 14.63668 7.178851 -0.7895447 -3.6099477 5.05536 12.893968 -4.4437027 -4.6725016 -4.9183455 5.8515344 10.436771 -6.509064 -3.9286742 1.4755534 -8.138251 -1.6973883 9.868115 -3.30234 -19.139343 3.5657248 -2.9384933 1.4245303 8.977669 1.4490912 -4.659533 -8.590773 -1.8918519 2.6753507 -4.0827537 -3.3863022 9.9556875 -6.3070345 12.948662 5.6118264 -3.0414472 -6.2216287 -1.6855352 2.5730524 7.4107594 -4.5172186 0.46613166 -1.7555923 5.037976 -0.2534874 -1.9646457 6.1040745 4.412117 -2.5183604 -9.53641 -5.378135 2.5264177 -3.2822967 -8.607235 7.9698515 0.8099053 0.5568868 4.3191886 1.5972335 1.399965 0.7573792 -9.437488 -2.4602442 3.7102938 -5.5387506 -2.6061852 -2.1633892 1.6131592 -11.183997 2.2666545 3.7767875 -1.6205288 1.7273097 -1.3370644 -5.0388103 5.9458857 0.16327785 -2.289915 10.942844 1.4105009 1.8508343 4.0895452 -0.026738688 -0.13660127 6.0926924 -2.0562327 -2.9156337 1.57655 -10.071308 -4.657716 -0.99173915 -5.741767 -3.2748482 9.316785 -7.6667414 4.3335543 -8.861005 6.7228866 10.649147 5.1892614 -2.7622786 -4.154963 -0.8519522 -1.3013397 0.48700854 1.2862226 -2.9681654 -0.5947164 -10.88309 -8.75079 0.7894985 2.0679703 -3.6426084 6.432376 0.25784668 -3.110001 -0.4044608 2.893347 7.055102 5.0469017 -0.8740681 -4.182892 -2.218974 4.667502 -6.258097 3.8533554 -7.9786067 1.5978541 -7.5351334 -6.426046 5.7531257 -7.9781976 1.0017166 1.567583 1.4374151 0.95939636 5.309396 6.103708 -3.7669559 0.1667396 14.251564 10.788263 -2.2778265 6.222946 6.009504 2.2973986 -2.9196196 -13.656754 -8.287911 -6.5119133 8.133447 7.7847285 -6.4868217 2.0192556 0.15004398 9.346967 1.8879374 -0.82908005 1.422318 8.176039 -3.4912298 3.3915772 -5.2157054 5.051896 -0.46345833 1.9253262 5.602428	Topopyrone A is a naphthochromene that is 4H-naphtho[2,3-h]chromene-4,7,12-trione substituted by a chloro group at position 10, hydroxy groups at positions 5, 9 and 11 and a methyl group at position 2. It is isolated from a fungal strain Phoma sp.BAUA2861 and acts as an inhibitor of the enzyme topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antiviral agent, an antineoplastic agent and an antimicrobial agent. It is an organochlorine compound, a naphthochromene, a member of phenols and a member of p-quinones.
25203502	-0.43703938 1.302533 2.5878487 -3.8975694 2.357107 -2.2105763 -1.6330397 3.471515 -2.254201 3.7763953 4.671127 -2.8533943 1.6308246 -2.978512 0.7498498 -2.6354215 -1.7846556 0.9342879 -3.5286994 0.45258167 -4.3250017 -3.4654264 -4.656328 -6.951149 -1.0929232 4.8920565 2.2997036 3.9084482 -2.7608197 -2.748447 0.39048445 -4.469798 -0.09009751 2.2348204 2.3335836 2.6939688 -0.5686408 5.7596536 0.07341844 3.1682916 -2.197044 -5.69975 -1.0145164 -0.4593798 -3.0358565 0.4765194 0.89266235 1.4808977 -1.7782174 4.7399597 4.2648087 0.23809896 3.9838865 2.7689152 3.5642219 -3.3344352 1.7536775 1.3886609 -0.42649904 -0.9241476 0.30538043 -2.0479708 2.1965072 3.0245852 1.6909959 1.0184364 0.03791172 -1.8221827 1.47351 0.29467103 0.48552185 0.31884855 -3.1120603 1.7820785 -1.6235896 -0.63879657 -1.698921 0.98864686 1.4562149 2.1506977 -4.1600924 -2.0329564 -0.53040457 2.8796525 1.2480204 -2.79133 1.7085426 1.4254006 5.1084104 1.2334598 0.8861809 2.5423813 1.8102012 1.0115409 -0.891967 -0.46282643 1.2245677 -0.46124595 1.0509449 1.4156184 2.753894 2.4160066 -3.2069447 -1.313226 -1.9999357 0.8355184 0.25635344 -0.67974573 2.6371121 4.1129317 -3.2692592 -0.22590321 -3.5454695 1.4174014 3.424425 -1.3367325 0.38319233 0.46672875 1.5620135 4.011138 5.287773 0.9153459 -3.3045182 -0.98883384 1.628995 -7.1531987 4.569218 3.4447489 0.586153 3.6528149 4.946486 -1.1464396 -2.4199672 3.7222762 2.3499346 -0.27627802 1.0708913 0.020492852 8.539121 0.7564695 -2.728841 -0.057178475 1.9157677 4.2429447 4.068707 -7.353996 -0.4797874 5.126542 -4.5531635 1.3962336 1.1606479 1.2946998 -3.310975 0.5682212 -0.61688006 0.9189928 5.6361065 3.3735266 5.9932437 0.064649776 -5.195519 0.64619136 -2.7723274 -4.068721 4.7502794 -0.83127856 1.9138279 4.1383038 -4.891018 2.7795675 1.6774806 3.7340202 -0.20600747 -0.31034517 -0.06005636 -1.6489098 5.898031 3.933588 -6.544362 -7.911024 2.2349653 0.4497758 -1.5710175 0.68742335 2.4781675 1.2876962 -0.7559072 0.42622817 2.6830873 3.3205185 1.6691316 6.5920277 -1.7989179 1.1647778 -2.5681732 1.3501217 -0.049757093 2.2874823 3.330914 0.7979312 -4.0519004 -1.8413231 2.9137816 3.7492979 -1.9567702 -3.5272691 0.34998 2.168664 0.26583478 2.258981 -2.7052362 0.365186 1.9016527 -4.5322127 -0.31142572 -0.4403485 -4.0548034 -0.7576242 3.4228032 -0.9258797 1.0862628 3.7170315 -3.0879982 2.9528582 -5.6497054 0.282242 -1.2622983 1.7817969 -2.5060592 3.5159662 -2.8776593 0.99993825 -2.9094315 -1.5453379 2.2999306 -0.30477488 4.0359592 0.0590419 -0.5351354 2.7261994 2.2051222 1.330065 1.4665928 -1.554372 2.0482762 -0.321851 -0.027944015 -0.4052213 -3.0839162 4.266226 3.5010517 1.069919 1.9107548 2.0330024 -1.3537911 -2.6830056 2.423847 -6.0315337 -0.34841725 -1.0783709 2.0454867 -2.347442 -0.5386003 -2.9090486 1.5996921 0.48839366 1.1197579 0.49280268 5.497214 -0.60064024 -1.4728653 -0.7194446 1.419672 2.29628 3.1235952 -0.14790963 -0.72938657 -1.2047415 1.1277633 0.12466198 -2.006871 -1.3398187 -3.1125412 -1.223414 6.968204 -0.5436061 0.06990999 1.1771754 3.7312963 1.463442 5.6555467 0.09242169 2.5275953 -1.9150329 0.91481423 -4.866933 1.1442921 -0.43366066 3.771882 0.97945774	N(1)-acetylspermidinium(2+) is a doubly-charged ammonium ion arising from protonation of the primary and secondary amino groups of N(1)-acetylspermidine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1)-acetylspermidine.
138911125	-4.362292 7.435781 1.356417 -3.6650758 0.2041989 -24.192904 -2.7493856 2.424591 11.358224 3.134949 7.4265695 -13.506765 -9.227166 20.033304 12.95008 -0.9466758 11.533293 -7.391295 -32.418457 13.6004 -8.864557 -20.038681 -7.479576 -8.94245 -5.1558633 1.6086739 0.1723465 12.220977 -1.1431483 -6.12314 0.93653005 -1.4973902 7.4264197 10.260398 15.4363 3.6314447 -4.337485 9.809355 2.9765007 -2.8287332 -10.11142 2.641118 -4.336847 -8.054265 2.9681277 -0.6776315 7.668714 0.5605258 3.4070203 25.045412 10.760623 -2.72125 9.992574 5.0124555 10.252846 4.337516 -11.295042 3.1403863 -5.641021 -2.4245782 -0.9343189 -8.939596 -2.3606234 4.2408814 -4.766872 -2.0282474 4.968443 6.9818816 -3.3503678 -0.8539095 5.5478363 0.44380474 -8.310859 4.265229 -3.1478431 -11.496712 -19.79684 21.321728 8.997874 9.911182 -5.8759933 -10.719711 -4.1868286 1.7947322 6.066801 -2.1548064 5.4233303 -0.7609366 16.075954 -7.903774 -2.7195837 -7.888037 -1.8170948 0.077523515 1.2244544 -2.355547 8.497398 3.1474166 -4.2747755 -1.6811794 8.371485 -11.0003805 -18.504063 -2.0569198 13.926932 5.1993594 -0.8789605 -2.3198695 4.208342 -0.3154704 -11.165946 4.736304 2.0428882 -1.3319097 19.79439 -12.446507 -3.3737602 0.13976938 12.186343 14.659593 13.73537 3.0107634 -14.847099 -6.5228586 12.623512 -22.03265 16.995655 11.191161 -17.311134 7.259594 1.4675297 3.6125045 -17.797531 11.474408 29.499971 11.624476 2.76068 -8.363404 15.531144 19.748724 -10.715616 -3.221764 -0.73608434 8.875763 27.194561 -11.43613 -7.87614 12.163469 -15.738747 1.4083674 16.273262 0.2702918 -23.193739 5.4799194 -6.20856 8.14499 21.332296 8.206735 12.713744 -12.219469 -15.921168 2.574928 -6.771518 -4.31254 15.624233 -5.4054112 32.99283 10.227292 -8.946212 -5.408542 6.339102 12.12936 12.813196 -5.635059 -1.2129614 0.62477577 12.606158 9.322962 -5.004625 3.9803374 -5.706483 -1.6331105 -18.522743 -4.7844214 3.5571947 -6.946813 -3.3879514 -1.2730845 1.8179889 0.8586797 9.9904375 4.0125318 2.9394333 7.6800017 -7.769702 4.1746564 5.36869 -2.6235745 -1.6467084 -1.8444602 3.043036 -9.487751 7.0844207 13.388193 1.5786338 -1.8389726 -4.6362767 -1.8473731 3.8061204 7.8130827 -1.3782672 4.6831207 -6.9073205 -3.668111 0.28497943 6.271117 -1.2223136 6.2140574 1.333659 -9.081921 -0.44370532 -10.196489 -4.959526 4.8753653 -8.55802 -10.250769 2.0161154 -2.5804253 7.178652 -4.641492 5.0905657 11.01728 6.49393 -0.34226805 -7.7920246 -1.1682476 6.0306754 0.613658 -10.068721 -8.018667 -1.937482 -9.078679 -7.753393 -0.91367745 10.658785 0.5824193 5.2435193 -5.5529695 -3.5179977 -0.9786756 3.4453075 8.954675 -1.6180948 6.28696 1.4404999 5.5922346 2.9903762 -18.277632 -2.3326573 -3.5673301 -6.1332235 -10.401548 -2.9192748 5.1277966 -7.2531095 -2.1152024 5.2687097 3.7902844 7.901837 4.8657513 6.4729695 -3.2310016 -0.04645452 13.988593 21.487501 10.086727 4.942756 -0.03973853 7.9542127 2.671337 -9.130423 -10.122714 -4.209575 6.5121155 13.891044 -13.211738 -1.9190018 -3.7589238 17.922348 6.2283583 2.7065706 -3.3091366 20.21167 -3.395365 5.995938 -15.468089 1.8983376 -6.072556 8.78091 5.9876018	Myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside](1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. The major species at pH 7.3. It is a conjugate base of a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside].
24085	0.021231607 0.7316764 -0.67447454 0.108369276 -0.45822364 0.48884892 -1.0029024 -0.50488037 -0.71445704 -0.25794053 1.2618613 -0.07152385 0.26350707 -0.3917348 0.14896187 0.19114977 0.20778646 -0.1792869 -1.8756945 1.1830045 -0.90953785 -0.34630507 -0.118092224 -0.16562523 -0.8700354 0.3014935 -0.7812242 0.7579343 0.67307436 -0.8658375 -0.85527605 -0.53914 1.1506432 1.589001 0.52635795 0.563237 0.3646862 0.23554817 0.911053 -0.122383885 -0.7708753 -0.867297 0.4390843 -0.5949764 -0.38371676 -0.31006742 0.6566758 -1.4862378 -0.99579334 -0.3126224 0.6123627 0.010004148 1.0150634 0.25240237 0.92745954 1.599913 -0.99682224 -0.25598812 -0.79010487 -0.06587504 0.4136133 0.02567675 0.3860929 1.289377 -0.47208726 0.5494322 0.5143552 0.5906271 -0.21198383 0.23684862 0.14395389 1.6307523 -0.4292059 -0.53573185 -0.35226992 0.27419436 0.48835135 0.38850948 0.81400067 0.987049 0.20332997 -0.22281736 0.25081146 0.48433614 -0.04731082 -1.0123075 -0.032393333 0.35728213 1.3243152 0.16058846 0.22204849 -0.5057209 0.023505107 0.464972 -0.69663745 0.9801254 -0.3571549 -0.0612441 -0.654326 0.1778762 1.39591 0.0010598935 -0.66594267 -0.37527573 0.22060326 0.097244605 0.40531856 0.3646785 -0.27046618 1.1129302 -0.26435086 -0.53525627 -0.1913487 -0.63167995 -0.35029078 0.3037502 0.05002613 0.26492038 -0.5526046 0.01260294 0.08487132 -1.4286761 -0.42713583 -0.07204418 -0.20286494 -0.23076242 0.51304317 0.07653086 0.2085732 0.28631508 0.5945987 -1.2258075 -1.1791334 1.5137688 0.8097895 0.20597875 0.6211567 -0.2647557 0.7008411 -0.3947997 0.7392029 0.51555127 0.33104366 -0.20613092 0.45150918 -1.1183761 -0.9844059 1.1714791 -0.23561725 -0.41217747 -0.1282884 -0.16148187 0.121107794 -0.039185047 0.42789868 0.27276114 1.0517137 -0.13867983 -1.1428592 -0.19030654 0.16546808 -0.2442398 -0.69629747 0.39689147 -0.114232734 -1.0223408 1.9386168 0.83652323 -0.8800536 -0.008575827 -0.7981924 -0.014030662 0.4735451 -0.51295155 0.69278306 -0.94738805 0.5619347 -1.0621961 -0.24386527 -0.26935387 0.2776277 0.39123014 -0.43050623 -0.5802419 0.35117316 0.87416774 -1.4151335 0.6612301 0.112337075 -0.21638884 1.3290669 0.87393755 0.037408482 -0.28953123 -0.3037007 -0.036877584 1.1221254 -0.93849355 0.11662287 -0.13095443 0.2926267 -0.85770214 0.97073114 0.25641525 0.29339084 -0.14334556 -0.31911916 -0.24314949 0.18224631 -0.19047806 -1.1232643 1.1511859 1.2021909 -0.25591627 1.3689421 -0.014827713 -0.71182424 0.3262387 -0.24836016 1.1239823 1.2563545 -1.4139106 -0.160811 -0.16028833 -0.2656321 -0.058417186 0.09825044 -2.0100763 0.86408216 0.04485521 0.9873476 0.7997361 0.59219426 0.35027167 0.37680396 0.32619148 0.2870742 0.3384343 -0.58735204 0.8656384 -0.0007457286 -1.1136892 -0.07273445 0.87890583 -1.3989561 -0.5621958 0.9644559 0.028992612 -1.4708676 -0.68829095 -0.17067239 0.23194113 1.0157177 0.14449155 -0.36586547 -0.24222577 0.5390497 0.27279398 0.3660162 -0.4092457 -0.07785277 0.62353736 -0.035612546 0.13732234 -0.39979616 -0.9610342 0.21660303 0.001347898 0.60720855 0.2724513 -0.23020193 -0.5802784 0.40378168 1.0073208 1.2943169 -1.4384079 0.34185222 0.90761197 -0.5799963 -0.44793478 -0.99063164 -0.91522133 -0.7433882 0.6307298 0.2668039 0.34297985 -0.23356733 0.051574107 -0.25147188 -0.081729084 0.5954367 0.40214244 -0.3380873 -1.0131139 1.1506345 0.6046437 0.30504817 1.5795345 0.29140946 -0.21722637	Mercury dichloride is a mercury coordination entity made up of linear triatomic molecules in which a mercury atom is bonded to two chlorines. Water-soluble, it is highly toxic. Once used in a wide variety of applications, including preserving wood and anatomical specimens, embalming and disinfecting, as an intensifier in photography, as a mordant for rabbit and beaver furs, and freeing gold from lead, its use has markedly declined as less toxic alternatives have been developed. It has a role as a sensitiser.
72551503	9.009485 26.599874 5.5198493 -10.109104 4.8728933 -27.867342 -8.518483 14.067582 -3.12081 19.250296 26.918331 -17.163113 4.3054214 11.267525 8.637444 -10.059287 12.926324 4.729288 -41.51609 16.772984 -17.874323 -16.841413 -17.370203 -21.850557 -21.127089 10.4065075 6.1466146 27.161398 -10.372678 -17.812592 0.27168736 -3.6281645 -0.11568695 18.151394 31.551723 13.396102 4.9408264 23.975548 0.92389786 6.065701 -8.709105 -6.633958 -7.614055 -8.995412 -23.941122 2.9738452 7.208292 1.0790313 -4.9339056 12.164961 26.49517 4.2881684 17.302732 14.9222555 19.131933 -9.598666 -0.3582208 1.2424546 -7.451148 -16.775768 4.8547864 -17.865026 9.61781 25.628304 -2.7224374 0.24568722 7.371704 2.035387 9.538039 -6.2383976 4.9007425 5.1512604 -23.480185 9.688482 -1.0768456 6.6648455 -20.747446 16.6935 9.957723 8.324948 -10.690647 -6.945527 1.9609214 18.466963 3.5443306 -2.9131868 9.105941 4.207165 23.961071 -18.172588 -2.351586 -0.12711874 15.033596 0.72999656 -8.711818 -2.3188033 12.941673 -1.6061441 6.762665 6.31966 13.366739 9.265577 -15.702876 -1.9588095 -6.28638 2.855266 1.335391 0.5261075 11.352317 26.540789 -21.05445 -3.5473452 -21.272915 -8.164186 12.583752 -0.694305 -11.4352045 9.379265 18.407394 20.391512 28.366272 -1.8242967 -18.819603 0.9345831 20.204243 -37.3327 35.63705 25.647552 -9.768188 29.790493 19.557673 -6.2205358 -21.159992 20.883404 32.967773 -3.8241558 11.121449 -0.548608 34.153687 21.090265 -2.5207448 -5.195677 8.003641 19.145697 32.447514 -34.071777 -10.048177 33.48132 -29.973097 1.5694869 13.997416 -1.995634 -31.043615 6.127159 -9.217967 6.500577 17.022682 26.411963 34.39426 -15.502604 -21.476887 6.6597066 -22.050112 -12.604035 17.005146 -9.091097 29.924187 20.427963 -17.370762 1.4432465 5.931969 17.035496 11.539349 -2.7398636 1.5783656 -3.8325374 32.285824 9.9837885 -6.435728 -5.4532585 1.103469 -0.076981604 -9.538851 -2.6092627 20.931904 2.9329588 -5.0879307 -6.5834064 5.4290476 2.8796647 15.852735 18.598127 5.1593885 -6.4401517 -0.88007736 13.654217 9.047953 -1.7811519 2.6543198 1.1295649 -5.8943686 -7.833441 13.710413 14.084192 5.835503 -1.0355744 2.9980497 -9.359551 14.387225 9.143698 0.73909414 7.9048457 7.5478606 -4.184965 5.007135 8.491224 -2.528538 1.8969929 16.015656 -5.069283 -6.7664776 0.15053217 -13.123719 10.665863 -28.008642 -4.688927 -13.13533 -0.8984851 -1.2622722 2.2589407 4.4999065 13.715435 -6.3734136 -9.496103 1.1955334 1.7325246 24.630335 -7.2936234 -10.825775 -11.478591 2.8519485 -1.0800253 -0.016993731 -7.129216 10.200461 3.19898 -1.5120363 -8.243595 -6.914726 10.582973 20.948097 9.496386 4.4426193 2.5171692 1.664912 2.9642859 12.678836 -21.79875 -12.929931 -7.6721387 0.5044118 -12.284682 -9.358202 -5.662019 7.2104244 -2.0145304 16.025244 0.20710671 15.450918 -8.129897 -4.4138856 3.6165957 11.4955225 -0.9584402 18.003044 16.93202 -3.384602 -9.668234 7.2882743 -1.9047805 -4.3001246 0.851257 -11.098853 3.7159305 16.934105 -1.9983072 1.0983177 -11.033809 14.092147 2.0700598 15.522181 -3.216096 17.508295 -6.431145 6.228235 -15.668564 -0.54861647 9.607686 5.848825 7.3509674	(2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-).
61439	0.15554377 1.7813576 -1.1792986 0.07855669 -1.0640228 0.661844 -2.0618768 -1.1439952 -0.9774417 -1.0026374 2.9326699 -0.11152451 0.38150984 -0.26262856 0.42445415 0.58980805 0.54937637 -0.32395756 -3.5449517 2.11659 -2.0223322 -0.7931417 -0.20715684 -0.09799575 -1.7771668 0.433335 -1.6917316 1.3924279 1.8434075 -1.3922594 -1.6247541 -1.0510384 2.6356971 2.7895942 0.94070125 1.2427021 1.311093 -0.33520615 1.9205062 -0.49962622 -1.6139672 -2.1508605 0.8303335 -1.80439 -0.38452393 -0.33030978 1.3379843 -2.9019122 -1.6477412 -0.753043 1.1429335 0.22635482 2.00149 0.7388585 2.0627804 3.382705 -1.9342953 -0.5817894 -1.6753215 0.018141374 0.8695009 0.35229778 0.70084894 2.0714383 -0.7912746 1.1230826 1.0803416 0.9080046 -0.50968283 0.78908217 0.53769505 2.7576807 -0.57643557 -1.2396963 -0.72582465 0.6855194 1.4265705 0.7280935 1.8214725 1.63026 0.72801083 -0.5542108 0.62836695 0.48403186 -0.21593371 -1.754197 0.017431345 0.65565133 2.4063492 0.51184833 0.48431098 -1.379901 0.16462535 0.6218174 -1.1708432 2.2257872 -0.38877955 0.3469328 -1.4966859 0.1732162 3.0609205 -0.22618887 -1.4945105 -0.917495 0.25249192 0.06646297 0.7777863 1.2562456 -0.21071643 1.6672966 -0.29894203 -1.2149007 0.019963892 -1.2045083 -0.9806304 0.5229782 -0.2606327 0.1594445 -0.74659103 -0.1633425 0.256963 -2.840377 -0.91785806 0.02496166 -0.44629472 -0.07677883 0.6118756 0.014484972 0.45487422 0.33851475 0.58056676 -2.0314279 -2.6153202 2.7816956 1.8810172 0.8629231 1.3685036 -0.582298 1.6032476 -0.8647861 1.6807789 0.8806074 0.56933576 -0.47554263 0.66920865 -2.5425427 -1.9323342 2.14066 -0.43141735 -0.9317358 -0.28887212 -0.37022606 -0.25447848 -0.18666196 1.0470184 0.49929935 2.3075318 -0.2982963 -2.5804877 -0.14618555 0.8386993 -0.40367815 -1.527428 0.6106195 -0.407218 -1.8569193 3.9215157 1.2169704 -1.5419437 0.07830802 -1.3857734 -0.12309419 0.81219953 -1.3248862 1.3977708 -1.8681866 0.8569743 -2.3947961 -0.08946798 -0.0884187 0.32110566 0.87145597 -0.74461204 -1.1177508 0.5121436 1.5836513 -2.659934 1.5941131 0.08170103 -0.7744215 2.3393993 1.6977367 0.15743306 -0.6488052 -0.5083399 -0.1060918 1.7955606 -2.3835614 -0.097933814 -0.39224273 0.9172149 -1.3852779 1.9254024 0.29634997 0.38902497 -0.20452581 -0.9154609 -0.6408825 0.25249287 -0.44224405 -2.0402246 2.283538 2.163232 -0.092008136 2.4374642 -0.34675193 -1.2484376 0.61247706 -0.4722281 2.4195704 2.6657026 -2.961402 -0.33264017 -0.2709786 0.15923017 -0.21350601 0.45670706 -4.3842964 1.9418901 -0.2418721 1.8085351 1.4217153 1.5609102 0.8232055 0.91025484 0.36497802 0.417705 0.5888027 -0.9171472 1.964159 -0.24126409 -2.1125786 -0.2523253 2.0140696 -2.5306842 -0.9541135 1.8744563 0.15906593 -2.7917378 -1.3787179 -0.6099871 0.6538386 2.164847 0.09986618 -0.6815959 -0.73319364 0.6146337 1.0394851 0.7197515 -0.8438911 -0.13285986 1.5243366 0.21876828 0.7601246 -0.8019178 -1.7764059 0.38709438 0.058016602 0.9812986 0.37605262 -0.15794462 -0.8723873 0.6891816 1.6091251 2.5245419 -2.7040994 0.67777723 1.9098518 -1.1350563 -0.42003107 -1.6749762 -1.453373 -1.4598218 1.1721485 0.55840176 0.74461895 -0.7278208 -0.09320429 -0.7752663 -0.38474375 0.948536 1.1104174 -0.8813764 -2.2899382 2.3521817 1.5542464 0.4337024 3.1006055 0.30571854 -0.8463315	Tetrachloropalladate(2-) is a perchlorometallate anion having four chlorines and palladium(II) as the metal component. It is a perchlorometallate anion and a palladium coordination entity.
70680272	-0.41549224 7.75964 4.415549 -0.69448537 1.0261338 -19.213387 1.8157275 2.164512 10.0085335 5.7756143 3.2463195 -5.5030923 -8.273709 4.43208 4.1227827 -4.0704565 3.2095222 -6.7067733 -20.41061 9.985966 -8.185391 -14.733078 -12.253113 -4.8086405 -8.905421 3.2351804 2.1399884 5.574155 -0.006601326 -6.537904 0.9971562 -2.5387497 2.6157699 8.413167 15.788888 0.95152324 -3.8277304 9.925428 1.7041508 -0.077319525 -10.829355 3.278567 -2.1105883 -0.10147631 -4.14577 1.7045445 1.5794405 4.7251863 -2.445339 15.80446 10.184959 -4.0812464 10.621076 3.0986362 14.972079 -1.581601 -3.7752426 6.718984 -6.0953245 -2.8267193 5.7943707 -6.7869525 1.4667176 5.532308 -4.770373 0.788947 4.7499223 3.2450402 0.9390658 -6.7282834 1.1314 4.815725 -11.286623 3.1260324 -0.39207935 -5.0177107 -17.107344 8.721491 -0.07533023 2.2526374 -8.480057 -8.345185 -5.402319 1.5420952 3.6718826 -2.7892478 10.492729 3.7847238 7.728376 -1.4659859 -1.5284235 0.85177755 0.5032501 2.7641883 -4.730398 -2.5191379 10.675533 1.4213593 1.40656 -3.769906 9.936211 0.7739891 -12.991099 -1.1997983 6.239288 1.2508581 -0.60642815 -0.6386316 3.5917373 6.0309057 -8.641677 3.6016805 2.211676 -0.27117395 15.486046 -7.021491 -3.1521115 2.0571496 10.616894 6.7015996 10.810482 1.8851438 -13.941938 -2.8768282 6.9931526 -17.692543 16.480162 8.949654 -9.251293 8.178458 1.6817023 4.998801 -12.283387 15.15043 19.23635 3.7316144 7.87395 -3.2982965 15.59592 11.917502 -4.912852 -0.87397856 2.5572631 5.9421873 20.188372 -7.520572 -4.49422 16.801517 -11.22487 1.8976319 8.578742 4.866682 -11.217525 0.96633315 0.9054918 5.552044 16.850807 10.19554 17.39477 -3.5993285 -16.102417 1.9820038 -9.620081 -1.0415145 5.939684 -4.9697433 23.491667 6.8018985 -13.149127 0.571973 8.1241865 11.367639 8.1472225 -2.9265606 -3.076938 -0.94806814 13.788991 11.933329 1.3687751 -2.6830623 -9.081914 3.1885738 -8.809269 -1.1845495 0.50110507 -3.9256196 2.7515173 -7.2656455 4.6481647 -0.15787739 5.956089 7.2492676 2.4211798 5.910897 -2.06629 6.2898273 2.4132957 0.19545826 -0.007699402 2.2058349 -3.4283442 -2.9221878 6.114961 12.827817 5.435094 0.47915286 -0.7041731 1.2323077 1.6205922 8.715265 1.4601654 -2.817433 -6.543774 -2.8059268 -5.6141725 6.6835103 -1.5309275 1.2890326 6.949902 -4.414144 -3.0364144 -1.2613153 -1.6016302 8.992447 -4.1872845 -10.09133 -8.531633 1.7069538 1.7903644 4.3509502 -1.3068128 3.8131776 1.4977324 2.1741872 -1.0913821 0.21680409 10.408905 -2.5694723 -10.328608 -4.8091764 -0.89831847 -0.80315614 -0.86718184 -3.8853538 8.755106 1.3304808 0.56108904 -4.881917 -1.9591718 -1.6598005 3.8184326 2.444543 -4.316365 5.251504 5.309421 8.08605 -0.38651526 -14.893285 -4.6651692 3.1076064 -4.7043614 -4.6512346 2.5467203 -2.3517976 3.2707071 -3.8408616 5.2948613 4.963331 9.364613 -1.8768867 0.98769623 1.9973327 3.7316601 -1.5149602 14.391426 11.96714 -0.03414969 -9.031556 5.890999 6.663552 2.4059782 -4.0520887 -0.37749496 0.20211174 9.02011 -10.020281 -4.196859 -4.025832 9.990786 2.7747235 6.7143645 -5.6514926 14.319901 -2.8471987 3.846173 -13.3728075 -4.387242 -1.5911349 7.9859724 4.8399043	N'-monoacetylchitobiose-6'-phosphate(1-) is an organophosphate oxoanion that is the conjugate base of N-monoacetylchitobiose-6-phosphate, obtained by deprotonation of the phosphate OH groups and protonation of the free amino group; major species at pH 7.3. It is a conjugate base of a N'-monoacetylchitobiose-6'-phosphate.
3213	-1.7257066 4.5910664 -4.0147896 -1.3244617 0.8049226 -4.045734 -6.2065763 4.1575255 -1.0772351 0.30995712 3.364277 -5.2636414 1.7232639 12.188457 4.7453256 -2.8366985 4.8792233 0.49719918 -9.097313 3.5506558 -4.4991474 -0.8323612 1.0819819 -4.6865463 0.15167472 -1.1844587 -0.92683494 7.3977766 -3.4225154 -3.1308484 -2.2594435 -0.4567548 5.4047346 3.2866096 0.65726143 5.181027 2.4531965 2.5164511 0.66829026 -0.574281 0.45780504 2.024602 1.1568987 -5.870117 -0.6603408 -1.1076123 8.286668 -2.9919713 1.8140424 1.8242463 4.245758 -1.9913881 3.1135464 4.937437 -2.775589 -2.1148405 -2.6250987 -6.6248446 -5.101708 -0.5945833 -0.9398413 1.048141 -0.93971187 1.3111278 -3.3838968 2.0726135 -3.5034258 3.618285 -1.3848056 0.64156574 -0.14605963 2.2812285 -2.591772 -2.5346556 -2.0565157 -0.976391 -3.7225776 6.158089 7.1919327 8.711414 2.7873154 -2.5520368 2.4051971 1.1493798 -3.399594 -0.047166906 2.0132132 -3.275538 4.59825 -2.24618 -3.799686 -4.796944 0.33602074 0.19717786 0.7288775 2.1701303 -1.061437 2.0275955 -6.3039055 -0.006380424 -4.0735383 -5.111964 -5.147505 -2.675992 3.9256482 0.09829642 2.8151743 -4.9579725 1.3868041 -1.2344351 -1.681898 -3.4674764 -4.398842 -3.2961628 7.0145726 -5.101828 5.0098047 0.84291416 2.6714983 6.8434567 2.4007914 -0.6412315 -6.9326196 -1.5427943 8.111308 -6.3838105 5.495223 2.5285819 1.0249798 1.952609 5.613283 1.1456401 -8.0340805 0.44466192 8.355748 3.3289433 -3.2460144 -6.0661597 1.6664548 9.154549 -2.7439506 -1.7008386 -1.8676995 5.494739 7.79067 -5.2022734 -0.22013211 0.64838004 -6.7214274 1.5891693 7.677565 -2.8184545 -15.3723545 1.3510393 -1.1603746 -1.5163149 3.7085693 0.23664282 0.26482594 -9.436513 -0.3816682 1.3081187 -3.8970723 -4.60543 4.648062 -4.3197265 6.896686 4.114748 -1.8109502 -3.3642342 -3.6804626 -1.909464 6.4247007 -1.7935537 2.736716 -4.0161276 1.9697603 -0.6793616 -2.4291961 0.31863192 7.6388435 -1.610205 -3.3437855 -2.4289675 4.6992407 -3.1821718 -8.004758 3.7640142 -1.4102607 -0.26661485 10.529606 -1.2142667 -1.5427594 -2.7832088 -4.925415 -2.371553 1.8371998 -3.713051 -2.0914037 -2.7726312 2.5458055 -8.648214 2.0317848 1.6348084 -1.7304304 4.5642776 0.81775033 -1.9831153 8.581955 2.9985664 -1.1958802 8.777474 1.9094844 3.1983078 5.5565977 0.74352884 -0.9848099 4.251612 -2.2901168 -2.4494452 0.87862855 -10.363592 -5.9518285 -4.901453 -6.358163 -0.6004263 7.7672977 -4.613755 3.1853795 -5.6743245 1.1484065 8.413754 2.9419105 -2.2957456 -1.667186 0.4737947 -1.3400092 0.11664005 3.264723 0.3282228 2.0039604 -5.9244666 -3.8524714 -0.3628645 -0.35659805 -1.8582132 5.433036 1.8228749 -3.9290988 1.693639 2.5396156 3.0522661 4.5293636 -2.227211 -4.4670463 0.5168134 4.168586 -5.0193396 1.5196658 -7.014043 -0.10019152 -2.303412 -7.142733 5.1775894 -7.978732 1.1983546 -2.8529189 -0.63595676 0.3330559 4.685704 3.3133638 -1.3384084 2.2370975 8.51571 8.833206 -5.7575407 4.8257008 5.646617 -0.050620466 -2.6685922 -6.5626426 -7.921379 -5.679736 6.577625 3.1057918 -4.780153 3.36414 0.22896756 4.2726808 -1.9661654 1.9224044 3.0469913 6.1108007 -3.856037 1.358738 -2.25192 0.9624836 1.6034491 -0.052120015 2.2081547	Ellipticine is a organic heterotetracyclic compound that is pyrido[4,3-b]carbazole carrying two methyl substituents at positions 5 and 11. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, a polycyclic heteroarene and an indole alkaloid.
5281628	-3.2493618 2.4631748 -1.9146684 -2.3455698 0.7205683 -7.9745865 -6.1626916 2.7310436 -0.64327866 1.1084468 8.563106 -9.251198 0.26699036 13.099614 7.6325917 -0.7748258 5.3795357 0.37330854 -12.445827 5.623808 -3.8122807 -5.4442 1.1191778 -5.6107965 2.4303768 -1.2127497 -1.9775474 7.9977393 -3.384779 -2.3791282 -0.23678476 -1.5236791 4.9636583 4.001692 0.6961383 4.5830874 0.73786277 1.6025741 2.120184 -1.8416797 -0.87057734 2.0852363 -1.630506 -7.3445272 2.6500478 -2.8924367 9.161842 -4.914033 2.4070742 7.5914397 6.5776515 -0.3880404 2.8326046 4.4937615 -1.8318942 2.1807237 -6.7269626 -5.0840335 -4.2930326 -1.4086043 -3.6165433 -3.0997496 -2.510961 1.318418 -0.23321766 -1.1721627 1.0342928 2.377005 -1.4325864 5.4287148 3.8182402 -1.7431121 -0.388673 1.7274737 -2.9473155 -4.3423896 -7.8940864 11.312625 7.9413395 7.6784134 0.52080506 -5.275052 0.3292774 -0.20595625 0.8500134 -1.0293413 -0.6625774 -2.9848766 10.3963175 -4.051772 -1.706409 -7.6264825 -0.205254 -0.466618 2.6609452 1.0756433 1.4453259 0.57857573 -4.7807474 0.1256167 -0.93564165 -7.8074436 -7.6610875 -2.6277514 5.520499 2.307055 -0.32145238 -5.044193 2.7128005 -1.2744697 -5.358251 -1.987891 -3.0346274 -0.5961703 8.0563 -4.055459 1.4443978 -2.1867511 2.8491483 7.0284595 4.2208996 0.60372835 -5.0629864 -3.161413 8.427908 -6.3775973 4.7519655 5.8183784 -5.546268 1.808822 3.1127734 2.1075993 -7.912327 0.9588188 10.295373 5.6790547 -2.18679 -3.9653792 3.151446 7.7470784 -3.160009 -3.0496135 -2.0367715 6.0234494 11.200095 -5.9691386 -0.94703454 0.6631938 -6.6680174 0.016183138 9.576786 -3.5988016 -14.703153 3.0657163 -5.1538877 2.7838318 5.7236443 1.1125423 -0.18427081 -8.464489 -2.9725 0.755971 -1.7773029 -3.586991 11.117404 -3.8685985 11.804536 5.714998 -2.8192134 -4.8494196 0.71350044 2.7564442 6.4167924 -2.479644 1.9728663 -1.2765547 5.138848 0.49034005 -4.6298995 3.1636395 5.2275114 -2.340397 -9.034582 -3.3863013 3.8877335 -2.4414656 -6.74766 3.713268 -0.34718707 1.7980368 5.578912 -1.5804839 0.41857022 0.12218049 -7.476278 -1.0675855 3.5898557 -2.2971048 -2.1465833 -2.2810678 1.5699829 -9.127198 1.831088 3.2331457 -0.6493334 -0.6607078 -1.1154231 -1.9712272 5.2848606 2.4205024 -2.7762308 6.4799104 0.46579188 0.22209196 3.8823915 2.10949 -1.2888438 5.800739 -1.493702 -4.217214 1.9497406 -9.390269 -5.77392 -2.8597791 -6.4114 -1.1336313 8.605219 -3.4916146 1.9752201 -5.4330206 4.3022547 9.976681 2.3665981 -2.3914144 -4.398549 -0.3985264 -2.3127115 1.134006 -0.4622227 -2.9314697 0.4615581 -6.5928574 -5.615644 -0.69303966 2.2593658 -2.3275678 4.485478 -0.689363 -3.0884194 1.9345896 0.4163797 6.170118 4.5931087 0.2862707 -3.9781759 -1.0297132 3.0096543 -5.951919 1.1703156 -7.1995535 -0.3520611 -5.2836995 -5.5211544 5.25761 -7.798071 -0.40504476 -1.6849601 0.9330034 1.0214306 5.9356613 4.8934035 -3.2083385 -0.3671195 11.12537 10.112169 -1.9887071 5.434749 5.6035695 2.6706994 -1.2177962 -9.422671 -7.421827 -6.057472 7.5111256 5.9826097 -4.779361 3.9554794 -0.0015724897 7.601944 1.8074242 0.7239762 0.77755725 7.4632716 -2.4276514 2.6318095 -3.9159064 1.9315836 -2.392105 2.1888783 4.424657	Hispidulin is a monomethoxyflavone that is scutellarein methylated at position 6. It has a role as an apoptosis inducer, an anti-inflammatory agent, an antioxidant, an anticonvulsant, an antineoplastic agent and a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from a scutellarein.
138911131	-3.9217496 8.144671 2.4710865 -3.6136603 0.48813644 -25.421314 -2.8690484 2.9976714 11.989302 3.4647734 7.5775666 -14.303725 -9.0901785 19.510525 12.938354 -1.9468523 11.251823 -7.597981 -32.986786 14.325202 -8.692966 -19.738636 -8.333697 -9.852734 -5.4273753 1.4991789 0.8285122 12.299735 -1.484245 -5.9722767 0.79398555 -1.637259 8.032697 10.619906 15.702139 3.7625773 -4.6637735 10.266043 3.7424302 -2.7883492 -10.772186 2.5613477 -4.2523007 -7.4641223 2.667289 0.19798133 7.791777 1.55033 2.8056185 25.785336 11.121399 -2.7757025 10.2616625 5.797012 10.260799 3.776153 -11.138399 3.1106231 -5.767181 -3.303744 -0.7485002 -9.546943 -2.319538 4.2814264 -4.827582 -2.3241642 4.952959 6.6576295 -3.7321959 -0.98432446 5.885025 1.0605799 -7.3737144 4.2598352 -3.103504 -11.574631 -19.796055 21.922812 8.379804 9.307802 -4.8321934 -11.453645 -4.5736456 1.4667238 6.126091 -1.7347157 6.4286213 0.25665966 16.586613 -8.012861 -1.977685 -8.071486 -1.7644566 0.10648422 1.6830825 -3.232306 9.107182 3.3786354 -5.3145437 -1.3901604 8.485735 -10.057119 -19.526993 -2.2583616 13.585099 5.178735 -0.47118556 -1.3140303 5.0115867 -0.37524158 -10.955004 4.9881577 2.6363893 -1.7802141 20.562277 -12.739538 -4.3664656 0.0021662079 12.647744 15.563169 14.583081 3.0827367 -16.412777 -6.46484 12.835484 -22.503473 16.885859 11.82083 -17.140251 7.6334825 1.6358374 4.093826 -17.568901 11.763437 30.48951 11.88944 3.4224656 -8.2786 16.473707 19.901228 -11.4158535 -2.8360236 0.27468768 9.541856 29.12261 -12.398025 -8.314718 13.047564 -16.06937 1.9989892 17.236086 0.38800442 -23.760414 5.222666 -5.9946218 9.2573595 22.266129 9.409619 13.931082 -11.712453 -16.773184 2.0028067 -7.5228443 -4.7367253 16.245962 -5.798835 34.71861 9.910395 -8.966829 -5.034735 6.139106 11.918274 14.051568 -6.801707 -1.2957846 0.90970486 14.082992 9.941158 -5.04229 4.036522 -5.9237947 -1.2933106 -18.794405 -4.662351 4.0970993 -6.711041 -2.3053143 -2.3541045 2.0186741 0.71184665 10.49521 4.145088 2.6017938 8.124748 -8.551134 5.594642 5.4585457 -2.387615 -1.752567 -1.6927807 3.0874104 -9.706825 7.2952175 13.600836 2.1246107 -2.346114 -4.744461 -2.0894413 3.7623923 8.681288 -1.2462927 4.9038005 -7.3741717 -3.8294456 0.1437707 6.5282636 -2.1360188 6.0376945 2.4768918 -9.796903 -0.73881924 -10.2176695 -5.2071753 5.745738 -8.72055 -10.766327 1.6277889 -2.3886137 7.302868 -4.2528677 5.115966 11.085659 6.610303 -0.0033997893 -7.7167625 -1.0800499 7.0265527 0.7005175 -10.715121 -7.988788 -1.9768486 -9.487498 -7.296239 -1.0941838 11.055149 0.6815292 4.7884536 -5.868484 -3.8225656 0.08297696 3.388204 9.136574 -1.9080336 5.5571647 2.0792534 5.8064575 2.7253528 -19.363304 -3.1872835 -4.180249 -5.9644485 -11.798153 -2.0097146 5.282721 -7.0370293 -3.099111 5.8983927 4.15462 8.13997 4.48569 6.52157 -2.0757844 -0.083386645 14.095838 22.778618 11.792594 5.2644053 -0.7159718 8.4878 2.8970568 -8.30017 -10.189937 -4.5596905 5.660474 14.954902 -13.900108 -1.9305656 -3.5785577 18.417952 6.433552 3.3846502 -3.123019 21.195364 -2.8077009 7.048084 -16.041397 2.0005975 -5.859811 9.796738 6.5051003	Myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. The major species at pH 7.3. Identified in PMID 29667287 Fig. S17, peak 8. It derives from a myricetin 3-O-beta-D-glucopyranoside(1-). It is a conjugate base of a myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside.
18536633	0.77809983 9.905647 -5.0208917 -6.1982737 1.4514158 -6.4692225 -13.934953 6.1520014 -3.0342891 3.5781193 9.219095 -13.163866 0.9661875 18.463299 3.642726 -1.2821846 5.67907 0.23939064 -14.47172 8.144244 -10.12641 -1.6910555 -3.2470453 -9.871726 -3.3679938 -0.34475455 -2.271482 11.852473 -4.2615643 -4.720077 2.109119 4.058945 5.565873 6.500762 1.7213347 4.6198297 5.30418 2.8498664 0.4270349 -4.246775 -3.973536 4.3239517 2.7984526 -6.8590927 -2.3802276 -5.2939935 11.608743 -7.6379642 2.1513588 4.3925924 8.903596 -1.2582179 5.9006968 5.3720613 -1.7771059 0.3870212 -2.764238 -6.730586 -8.568682 -0.9365021 -0.14847708 -2.2298584 -1.5030102 3.291489 -2.5618708 -0.029160611 -1.78126 1.6186337 -0.8698633 4.551142 0.07080743 3.3947897 -4.00212 -2.2808452 -3.8573856 -0.82367265 -5.7135096 11.8830385 13.353841 9.534774 3.9302678 -5.335201 4.726944 2.0477712 -0.752614 -2.512248 4.3670297 -2.4699097 15.320593 -8.611364 -7.043379 -12.25946 -0.08632782 -0.93130964 0.28705537 4.1895638 -0.087214254 -0.17634869 -7.843083 2.798094 -3.441287 -10.6708355 -9.891895 -2.860966 7.4641595 1.7875886 0.21822031 -6.27751 -1.1485704 7.464912 -5.358939 -3.5181715 -3.988198 -4.9867144 10.661168 -8.873148 3.9793022 2.378219 5.220427 9.14214 5.2718954 -3.9485815 -10.847116 -2.8785386 13.537007 -10.625907 15.224062 6.9282312 -0.09272802 4.9774218 8.315322 0.9058032 -14.987028 3.5171812 15.242132 5.9767203 0.49302095 -4.4509764 4.958207 11.202443 -3.6757236 -1.6650647 -1.2752464 7.9117208 11.189925 -10.909354 -4.3114223 5.7975984 -11.48999 3.605259 10.50163 -5.594362 -18.446777 1.7338803 -2.3564584 -2.7665951 7.7218556 4.173103 3.1229086 -12.515976 -1.55039 -3.1417706 -12.282823 -3.4461389 4.382252 -7.944993 15.660825 4.163906 -0.37172896 -4.3054013 -2.499718 -6.3054314 12.855352 -4.209121 5.9452314 -6.402587 1.5379672 0.5630003 -2.4458897 5.034675 9.165064 2.263366 -3.79944 -4.3977227 10.314679 -2.6865723 -8.430292 4.3418694 -2.5952895 0.32732433 15.7158 -2.746274 -1.2446122 -5.8094244 -6.8076086 -4.4356804 -1.1688254 -4.687709 -1.5571089 -0.5301052 6.795447 -10.441557 2.5654747 3.6956947 -0.57323104 7.80505 -1.251781 -4.916767 9.886571 7.068489 -0.611023 11.437895 4.3402114 8.867103 8.879779 6.745544 -0.11432661 4.2074513 -5.8856983 -3.7855392 6.3560076 -20.176992 -12.714324 -6.943767 -9.584949 -1.7530679 10.9253845 -8.382556 4.326939 -6.3162913 -1.0926011 13.856078 6.050662 -7.728064 -2.0954492 3.126651 -0.74335974 4.219639 5.3648896 -0.6183484 1.38124 -11.597982 -8.704194 2.727236 -2.2983186 -3.4879863 8.930926 2.9411373 -7.722741 0.2639752 3.465352 9.432856 11.161317 -2.3989305 -8.854219 3.6677308 6.43822 -9.847633 1.5910035 -10.954251 -5.434495 -1.7891756 -9.915713 8.754326 -14.535612 -1.3534108 -4.8041744 0.5231296 0.06493881 8.119018 3.2053986 -0.99041414 1.7529197 9.978779 18.526855 -10.999439 5.276896 3.9769914 -1.6709061 -2.1327684 -9.968321 -11.241248 -6.8648815 9.538286 3.9591212 -7.4035316 1.8694489 -4.2359505 6.0005107 -3.2757053 1.2000018 1.1416713 12.337681 -6.0782337 2.4096649 -9.783885 1.1556115 3.2056653 -2.297377 5.787252	SB-284851-BT is a piperidinylimidazole that is 1H-imidazole carrying a piperidin-4-yl group, 4-fluorophenyl group and a 2-(3,5-dimethylphenoxy)pyrimidin-4-yl group at positions 1, 4 and 5 respectively. It is a potent inhibitor of p38alpha mitogen-activated protein kinase and BRD4. It has a role as a bromodomain-containing protein 4 inhibitor and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of monofluorobenzenes, an aryloxypyrimidine and a piperidinylimidazole.
500472	0.21906628 5.811671 -2.3865116 -2.0283692 0.8535423 -5.879413 -6.9356666 1.9472003 -4.350196 2.902681 3.682993 -2.8078473 -0.0020204112 5.752742 2.977182 -0.8657612 2.9383698 0.7234869 -5.634596 4.0040298 -3.3203688 -0.49887282 -2.32478 -3.8745937 -0.0011012331 -0.56146264 -1.9859483 6.2099533 0.15011118 -2.442696 0.2924227 -1.3948686 2.7055516 2.140137 -0.01064289 2.0486526 2.6707892 1.5562401 -2.1860678 -1.727399 -4.62173 2.9950693 4.36155 -1.8224602 -1.3560085 -4.1980553 6.514427 -3.425269 -1.9160318 2.2482767 4.9895453 -0.98742205 2.8180115 1.3060876 -2.5265045 0.331742 -2.9252696 -2.8934948 -4.4679556 0.31601945 0.6156136 -0.124098994 -1.8016101 2.6365204 0.14691395 0.9101464 -1.090043 0.25645122 -0.9723277 0.9563316 -1.3252496 3.1421885 -0.007837474 0.36635816 0.8752269 -1.539281 -3.7110531 6.1095424 4.1717896 3.6742551 2.1966507 -1.8769275 1.6497611 0.43452153 -2.5746226 -2.6659539 2.1969776 -5.294871 7.0091367 -2.1457236 -0.2996466 -6.236517 -1.5548214 0.22532903 -1.1570531 1.5958611 -2.1424298 0.06964584 -5.3996778 -1.1730143 -1.9528021 -4.6223845 -4.477173 -2.598011 5.2549624 2.451017 -0.8118152 -4.416472 1.6090106 0.91520274 -1.2190626 -3.7160547 -1.7688136 -2.1603405 6.807995 -4.689686 2.383738 0.9825752 1.6268308 3.9618993 0.48078185 0.64764065 -3.126631 -0.15213773 7.898843 -6.689568 2.7189968 4.5271263 -0.041988745 0.62345386 2.6812656 1.2344502 -5.806942 0.79085934 5.2252274 3.7630353 -1.1046653 -4.029462 -1.1539987 4.120654 -0.9055853 0.36694586 0.6389155 3.5972435 5.910128 -3.4747348 -0.76992494 0.645327 -5.832229 2.0247145 6.453873 -5.0148053 -8.438598 1.6814325 -1.0458657 -0.54648453 2.6799603 -1.7527502 0.0625895 -6.86949 -1.7566522 -1.296537 -2.753469 -2.4987013 2.1185653 -1.3905869 8.186141 2.5501788 -1.7148173 -4.403584 -1.8263469 -1.4471784 4.934618 -1.246381 1.9083315 -3.1150117 1.8203444 0.13930377 -5.2220407 1.4184818 5.115492 0.6219461 -5.3993897 -0.9596092 3.1622539 1.2012643 -3.6431336 0.23483646 -1.8210075 0.15719472 4.878839 -3.1513941 -0.44839615 -1.9107399 -5.1131015 -1.7736226 3.9952788 -0.015698519 -0.6525768 0.15214735 2.5997934 -6.8948746 1.8322173 3.3367178 2.7897925 1.0476061 0.16816112 -1.8623292 4.1454296 2.8418324 -0.20324367 4.6859217 0.73028845 -0.6228278 3.9538462 1.9819031 -0.77047646 0.8459946 -1.9668851 -3.0243762 4.2358403 -7.316333 -4.5380273 -3.360734 -4.5326743 -1.0672524 4.2975817 -1.7531549 0.5058076 -2.3195117 2.2630453 5.632132 4.0039253 0.04821396 -1.8994215 0.5148581 -4.003551 1.4878448 -0.31567147 -2.0837092 -0.841468 -5.7018013 -4.4580436 1.1740162 -1.49292 -2.4681234 2.7424924 0.14502364 -3.8223047 0.9832829 1.3334607 6.324854 3.504434 -0.72307265 -3.34739 0.46831688 4.1858196 -4.0768013 -0.724242 -4.843602 -2.9233325 -1.7967507 -4.586745 2.229003 -7.300012 -2.6634386 -2.8399334 0.69227386 0.82262737 4.7535934 1.4106691 -2.2832952 1.1710597 6.470982 8.436314 -4.5481286 2.6302757 4.253488 -1.5482459 -0.74209607 -7.567604 -6.613524 -4.535827 6.489337 2.021313 -3.9346251 2.3274286 -1.7214864 5.283875 -0.056764312 0.7177686 0.87593037 5.841445 -1.3294963 1.9351668 -4.6755013 1.2758435 -1.4636896 0.09162325 4.888225	Isoflavan is the simplest member of the class of isoflavans that is chromane substituted by a phenyl substituent at position 3.
5284603	2.5691469 5.8401575 -2.1892982 -0.8523321 -3.6619632 -5.953632 -7.458419 -1.3278782 0.78417885 3.9199555 6.7594066 -5.8498044 -0.5977123 12.757231 2.8719885 0.41839793 9.960434 1.2749624 -7.346682 6.331542 -2.843434 -3.5488222 -5.386819 -2.0387063 -3.5769012 -0.490887 -1.0184877 11.984131 -2.1396544 -2.352636 2.8726857 -2.041725 2.3982635 5.3779645 5.282351 0.6773919 1.8755718 3.4969583 -3.3569062 -1.833516 -3.621724 2.7489927 6.6099644 -4.408311 1.9722229 -5.144842 4.729553 -5.7805076 -0.11849062 1.6227475 4.8805566 -4.6839824 2.866637 0.53704494 -2.1287794 5.8932514 -3.9343252 1.3179973 -3.911168 -1.4416549 2.233149 -3.1858277 -5.6579504 9.111673 -0.070269994 -4.1007123 0.41123232 3.3044834 0.5156102 0.82034117 -1.7789476 0.017221194 -0.47190094 -0.5233559 4.3218517 -2.6998487 -3.0019917 12.050024 7.0977287 7.503187 -0.7344762 -3.451583 -0.37008512 4.8845916 1.4534005 -5.450994 0.19611236 -5.4314866 12.268703 -6.1112533 1.3585429 -2.340762 -2.3698244 0.240877 -1.9597987 5.9412165 -2.9010293 2.0833104 -3.5657926 -0.5952734 -0.3510732 -9.399618 -7.772245 -0.27399024 5.447572 4.6279335 -1.0390192 -7.800506 -2.6374454 4.492431 -3.367469 -0.024377272 0.32398564 -2.5533779 11.229684 -4.2455764 -0.068251684 -0.46687517 3.6153495 5.2691813 1.2049034 1.7803483 -3.704158 0.4162902 8.487734 -9.395878 7.680917 3.7570562 -2.7128503 6.6276803 1.829016 1.5812296 -10.017893 2.899401 10.388472 4.085265 3.12152 2.2370114 3.7720416 7.6010528 -3.484297 -1.3468771 0.30997035 2.9761891 2.9164329 -3.3960009 -5.20593 3.6176836 -3.6540606 1.0777525 1.672776 -2.2204788 -9.395834 2.141893 -0.9158319 0.2327176 4.132969 1.456831 3.0612454 -4.955077 -4.902942 0.68491006 -6.361623 -2.970099 -1.2939221 -3.2836444 9.979694 4.592181 -4.7117643 -4.4290776 -0.678862 3.261458 4.053732 -1.5207337 -0.8167223 -0.7180017 -0.43825048 4.9976635 -3.9437425 4.356195 1.1165979 0.94466925 -7.3729258 -1.8810563 5.1097584 -3.301427 -3.63881 3.2207735 -0.53966427 2.3443022 4.281417 -0.37955904 2.9194026 -1.787596 -1.2084117 1.5014503 5.7321625 -3.2705545 1.1449026 3.2962217 5.681579 -3.2852783 3.292931 4.1435704 5.3250113 4.3363733 2.6563728 -2.0708714 2.4881172 4.5307302 0.34487793 0.6806592 -1.1705736 -3.3962953 3.1073892 1.3660825 1.8343694 -1.1848888 -2.6383982 1.0203785 6.1877265 -8.392932 -3.437986 -1.6290028 -2.995992 -5.8651958 1.6748943 -2.5419724 1.2744976 -0.69611675 3.050703 2.327841 4.2080503 -1.2122228 0.58441913 2.182209 -1.0540512 1.366909 -2.3116243 -4.622177 -2.6891394 -6.6364503 -7.247413 1.0241938 -2.8643038 -2.6685724 1.1382656 3.1452005 -3.2009456 -2.6158268 3.0023139 4.7571254 3.3366773 0.36390716 -2.113608 1.7884965 3.5237439 -4.6640916 1.5809972 -2.8625011 -4.874341 -2.0547748 -4.7119174 1.4161203 -7.4249578 -3.4696136 -0.7993339 -0.36193803 2.8417718 2.8944612 2.3800483 -3.887783 -2.3498893 9.559108 7.7607164 -3.283017 0.7651794 3.2932708 -4.1280212 -4.1686177 -13.367348 -3.9765844 -7.4006667 5.25502 2.9162955 -6.523678 -3.2197275 0.46184492 7.6658783 1.4876583 0.7312806 -1.8286617 12.212981 -0.37917286 -0.93728757 -8.134182 1.4053118 -3.1566155 2.05014 6.8350806	Oxycodone is a semisynthetic opioid of formula C18H21NO4 that is derived from thebaine. It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. It has a role as an opioid analgesic, a mu-opioid receptor agonist and an antitussive. It is an organic heteropentacyclic compound and a semisynthetic derivative. It derives from a thebaine. It is a conjugate base of an oxycodone(1+). It derives from a hydride of a morphinan.
84098	-1.1883924 4.9029245 -3.7861938 -1.6221764 1.8040222 -5.787751 -9.739132 1.9869344 -1.8416387 4.104605 7.7347484 -6.335531 -2.3613315 10.033872 1.0750978 -1.3148345 6.697763 -2.0013793 -11.515623 6.071293 -10.623427 -1.1751562 1.8741624 -6.6083283 -2.9996 -2.2770646 1.2702656 7.560268 -2.1070309 -2.4759195 -2.8951306 2.106075 3.5291739 8.332031 -0.50031376 4.0617495 7.460879 4.116371 -1.9328449 -1.1221772 -4.7056346 0.6907151 2.5663562 -2.0698783 -5.8496504 -2.8630977 8.75286 -5.5118194 -1.4241223 3.3286204 6.0768566 4.123719 6.045953 1.8135655 -2.2947786 3.9637418 -2.857326 -4.5312796 -5.4015427 -2.7205374 3.9318233 -0.3833636 -0.023597125 0.9941072 -3.309396 1.9343253 2.934593 2.3468413 3.3924162 2.3529487 -1.3306459 2.758515 -1.094301 0.07955152 -3.6456852 -3.232752 -4.1634636 6.708957 12.150953 5.940112 5.14631 -3.7791483 0.14025271 2.143604 1.8748105 -4.2176275 -0.49778172 0.49333456 10.188077 -1.3985653 -5.5155945 -8.947514 -1.0170678 1.6523638 -0.90411997 2.0866587 6.370753 -2.4677095 -6.029964 3.7780304 -1.4308563 -3.1064596 -4.265811 -0.47029662 2.1919177 3.3899906 -1.8336179 -1.4751401 0.44710112 4.670978 -7.941743 -0.52840996 0.44496995 -3.4760866 2.206967 -3.559482 -1.0453609 2.7764292 1.3141849 7.6404705 5.3211207 -4.8609285 -7.1077566 -5.47739 5.175746 -6.3850164 11.088497 4.8271255 0.42368367 5.0389314 6.6832795 -3.2053866 -10.630511 6.366762 7.5924335 4.0906324 1.5049111 -5.896064 1.8383713 6.815301 -3.1660273 -0.050272964 1.4778856 5.8894434 9.6481285 -8.531077 -5.3700747 6.5748215 -6.6824546 1.4380964 4.8420625 -6.839494 -5.001996 2.8982081 -1.3667574 -2.814335 4.8151197 2.3011167 1.1868103 -5.002269 -0.41252506 -1.4342079 -6.1046963 0.9137461 -0.044461206 -6.288128 10.499403 0.9354038 -4.3051667 -4.623997 -1.4344096 -1.5827901 10.230361 -1.5461193 5.596044 -4.307346 6.6343226 2.384597 -2.5375285 2.5615125 8.40586 3.247233 -2.981661 -2.9092991 7.02625 0.88393897 -7.466552 3.1354563 2.669389 2.6351447 12.268371 2.34089 1.39206 -4.7817106 -2.9358106 -3.633011 2.7404659 -1.492478 -2.5981622 2.4641054 1.4810625 -5.8694954 2.0488749 4.744018 0.0011785477 5.6521955 -1.8749712 -2.505436 7.0586987 6.6464367 -4.182271 6.286474 1.1369078 4.9107556 8.3324995 4.1207724 -2.5385132 2.6860461 -7.13988 -2.2032454 3.5485551 -7.7795663 -9.465746 -5.432412 -5.2496347 -3.092672 4.088859 -1.8191217 4.117054 -1.3393852 2.1047542 13.21748 2.6193342 -2.3363895 -0.54505014 4.9364786 -1.4191953 4.025493 1.4423972 -0.9516028 0.7189435 -4.646016 -3.8772473 5.3880954 -2.6172543 -1.2307914 9.225568 3.8281143 -7.4586153 0.19229512 2.7618499 8.130003 9.237158 -0.62254804 -10.744799 2.1042085 4.0148406 -6.731443 2.7845886 -6.0781207 -1.3782932 -0.73025215 -3.842105 2.530069 -7.753729 -4.501242 -0.24160016 1.0784597 2.4765003 4.958673 4.36388 -3.097569 3.2677238 9.3197775 14.56988 -7.161647 1.7025081 2.3287833 -0.52594006 -3.6461947 -11.063952 -4.675423 -7.0394225 6.97823 5.317861 -5.236911 0.34814668 -5.4701943 4.1581073 1.5218145 6.3856144 0.88243926 8.784274 -4.032467 2.6052527 -8.047586 0.58537096 5.722995 2.4246652 5.5977273	Isoxaflutole is a member of the class of isoxazoles that is 1,2-oxazole substituted by a 2-(methanesulfonyl)-4-(trifluoromethyl)benzoyl group and a cyclopropyl group at positions 4 and 5, respectively. It is a 4-hydroxyphenylpyruvate dioxygenase inhibitor which is used as a herbicide for weed control in maize and sugarcane. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a proherbicide and an agrochemical. It is a member of cyclopropanes, a member of isoxazoles, an aromatic ketone, a member of (trifluoromethyl)benzenes and a sulfone.
131801226	4.994695 3.887017 0.92600375 -14.252975 1.5258784 -7.8691716 -0.95671135 10.011719 -6.769026 5.6467514 5.704385 -18.721481 0.5608847 2.155264 -2.893656 -8.727557 -5.330535 1.0839999 -10.677986 1.3542124 -14.236005 -7.296465 -6.5665526 -16.308107 -8.771632 7.811373 1.6494938 16.288626 -10.016144 -8.638331 -0.1567556 -5.1697345 -4.548415 9.272354 13.798535 8.911135 -5.7977448 12.172862 -7.6427183 8.2805195 -1.1232833 -11.272369 -2.3468683 -6.0667925 -16.14803 0.6076482 -0.74774027 4.5276694 0.090228155 9.292195 9.412875 0.3972833 5.792364 7.07457 7.608236 -9.427442 4.036172 -2.568387 -0.4986272 -5.3255286 -3.4455068 -17.049286 7.331575 19.08546 5.7241483 5.3463 3.1049821 -2.0869968 4.1171885 -2.6718013 -1.172447 1.4348805 -11.640893 5.9044137 -5.0244746 1.1823883 -5.22372 10.896247 2.8300745 4.935627 -10.55522 0.97365046 -0.22487946 7.2402115 2.4031682 -4.371506 10.576844 4.0018845 21.39237 -4.108863 0.30438858 5.743778 5.309406 -4.4876113 -1.0242717 5.1081166 0.930077 1.3684614 4.017657 10.096623 6.4245706 9.4782715 -6.6992984 -3.3716798 -11.292704 5.28657 -2.4778526 2.6091654 2.2875645 14.543886 -10.186512 0.1208133 -12.763288 0.22482169 2.6180453 -1.1790079 -0.72622865 4.1791816 8.831786 14.351028 16.055328 6.7213383 -12.288274 3.2298303 0.702633 -17.89642 13.628789 18.00602 -1.6841383 4.173217 19.191414 -8.071692 -10.150431 6.3690615 6.8651156 -3.3727756 3.9373631 5.0250297 21.456432 -4.3290725 -9.545421 1.5714651 -1.0614208 8.210496 11.420746 -22.04094 -3.8022542 12.04385 -10.125747 2.9545007 0.8910745 -1.9201213 -14.388257 6.9318447 -0.7570345 -0.53694296 7.487066 14.48173 15.594466 0.9700615 -10.264346 4.1678777 -7.7449284 -13.1058 4.9000134 -1.3518622 8.321746 10.319484 -8.769359 5.5463285 4.8790517 16.399828 -4.3321176 1.61641 -6.004817 -8.097624 17.916737 10.676873 -15.284063 -23.471672 3.9060733 2.8740497 -4.9441094 2.15455 9.981476 7.143793 -1.3108357 3.9529 7.837667 14.247341 3.1593308 20.637705 -6.151937 -5.030009 -2.0115824 -0.64708906 0.6125762 6.5749736 3.4632041 2.7097526 -9.129961 0.1367584 7.4987607 9.939107 2.1743908 -8.006186 1.9870965 0.036577314 5.524456 4.245546 -4.2790446 -4.290656 -1.159706 -9.75373 -4.8695784 -0.23365578 -4.9601865 1.9982586 12.821728 -2.8370275 -6.198813 2.9750283 -7.995168 4.9558835 -23.836311 -0.11991429 -7.8862333 1.998027 -7.89449 10.27819 0.8486327 3.406022 -7.064345 -7.278638 7.743822 -1.79975 14.79073 -2.3056304 -2.3584309 -0.58611864 -3.147199 1.1645794 5.7853494 -5.612037 7.954049 5.224088 -1.0055943 -4.277399 -5.4455614 4.3776402 6.756572 -0.8419909 2.948021 4.7426934 -0.66855854 -3.1068146 5.9752398 -7.4854393 -5.8434653 -0.15076137 2.4310737 -3.5935166 -1.6694074 -2.748639 12.081938 4.3520503 3.1149464 -4.313469 8.843806 -4.411126 -3.6013792 -7.1601095 2.9388218 -0.6960801 9.844436 8.695474 0.3790456 -2.9812994 7.158954 -4.288799 -7.6470876 -1.2112435 -6.0179467 0.34318197 12.381126 1.4656068 -2.6761642 -2.9710853 7.4536963 5.6061945 11.938026 7.2019777 8.114853 -6.846 -0.67753035 -15.381355 2.4372444 3.0210884 3.994832 7.7509456	Phosphomycoketide C32(2-) is an anionic phospholipid that is the conjugate base of phosphomycoketide C32 obtained by deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a phosphomycoketide C32.
451415	1.903389 12.138595 -5.9311543 -5.480548 -6.7517505 -17.491777 -2.76945 0.3294441 5.955016 7.8403144 10.999316 -10.028113 -6.9638104 22.563305 9.321197 0.143657 17.651127 -1.7631036 -34.06291 16.249434 -8.716237 -20.023285 -8.641274 -5.323654 -8.086132 -0.098658755 -3.1851616 21.402967 2.2425997 -12.170144 5.101581 -2.2386146 -0.07757062 16.750757 22.04715 0.840104 -8.673035 15.257602 -3.8618202 -5.8387103 -11.7805 7.319914 3.4568167 -11.654907 2.1905665 -5.7198906 6.33163 -3.9033089 2.5938385 20.705872 14.492594 -11.092349 13.147949 5.270669 9.717626 8.175554 -10.659876 3.3810608 -12.0511675 -1.7370958 -1.0465478 -4.5938373 -6.1316123 20.301117 -8.254483 -3.7519531 6.720872 11.23542 -0.21334234 0.14859326 -2.1951764 1.7660474 -14.586178 3.9802406 0.5954008 -12.220595 -22.18845 23.164017 14.4032135 17.502567 -13.743509 -7.259228 -2.5674582 9.478156 5.995317 -8.393383 6.727071 -8.167963 21.656548 -10.736559 -0.90085316 0.67634654 -6.0961328 2.36983 -7.1226025 5.6579285 4.4509177 1.8827114 3.3530214 -6.5899725 8.888233 -18.232565 -19.994566 -1.806233 17.342554 7.461608 -5.192091 -13.193659 -6.88773 9.502662 -15.227857 -0.10866979 0.4454692 -2.879101 21.85431 -10.749016 0.20806965 2.2176669 11.641855 11.12777 11.682665 4.7854304 -15.536438 -3.8290875 19.143654 -29.746042 24.816034 8.84351 -13.048286 10.948326 8.082038 0.95762 -28.832066 18.002296 29.501944 12.032772 8.270429 -2.5802467 13.551506 23.476894 -11.664393 -3.2871602 -7.9108367 4.3982778 19.859112 -7.3767056 -10.355714 16.140062 -18.370733 3.0796201 11.596704 1.3356351 -26.983385 6.628983 -4.463783 0.84662384 22.166208 8.346238 9.71424 -14.941425 -18.754858 1.8637811 -15.280537 -0.5457825 4.5132775 -8.2250395 35.4007 17.224707 -17.686638 -7.254431 6.0398016 13.242315 9.882565 -1.1769476 -4.530829 -5.1071196 11.872419 12.059026 -5.3354025 5.8478928 -5.5730467 2.249446 -16.512774 -2.0527735 3.514583 -9.76071 -9.732776 4.5459943 2.9034674 -0.21415043 5.679701 8.772133 4.531444 3.6606886 -3.4965084 -1.0979414 8.201976 -4.6739197 0.548961 8.338232 5.927324 -10.150924 7.540322 16.561022 9.686925 3.1483371 -0.6992874 -1.1478386 2.9122047 9.653415 0.79539657 5.7282624 -4.3012414 -6.1861796 1.6170706 8.0775 3.521077 3.5016394 -2.3827353 -3.745894 0.5265141 -11.741239 -1.435198 7.190849 -11.1147375 -12.037854 -3.3741302 -2.912419 4.93155 -3.4047217 9.350214 9.031652 7.3654304 -2.2714014 -4.2888007 5.5589848 3.977581 -3.4294095 -10.299726 -12.534129 -5.358554 -9.153381 -8.421656 0.6720783 1.5409417 -4.8751483 6.729748 -3.2536557 -4.565505 -8.132148 7.4663486 5.925425 -1.0321957 6.6903977 4.5085297 6.6234417 7.2411585 -18.760836 1.6520693 -0.8211553 -8.875753 -8.187733 -9.962944 -1.7096742 -5.363608 -2.6837468 6.168353 2.9941652 11.811685 4.9834714 4.814186 -7.108482 2.1797695 11.883335 21.990456 1.0489899 3.4496453 -0.70537215 5.1117268 -2.9878147 -18.73367 -14.93254 -5.9967456 14.293841 9.330294 -16.25387 -3.4379444 -7.2079124 19.140762 4.770742 -0.57433546 -8.133488 26.897213 -3.3007543 2.2322426 -22.315779 4.9554377 -5.1174746 6.4112415 13.435378	Aclacinomycin A is an anthracycline antibiotic that is produced by Streptomyces galilaeus and also has potent antineoplastic activity. It has a role as an antimicrobial agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer, an antineoplastic agent and a bacterial metabolite. It is an anthracycline, an aminoglycoside, a trisaccharide derivative, a polyketide, a member of phenols, a methyl ester and a member of tetracenequinones. It derives from an aklavinone. It is a conjugate base of an aclacinomycin A(1+). It is a tautomer of an aclacinomycin A zwitterion.
7318	-0.1728876 4.3967557 -0.769486 -2.2847593 0.37882555 -6.3060255 -3.4492643 3.0976524 -0.081392616 1.4639733 4.725519 -4.7311225 0.58825487 2.7147713 2.3551972 -0.29023892 0.23904864 0.23849064 -5.135949 3.5043075 -3.6566894 -4.500726 0.10226389 -4.883776 -0.62981206 -1.0158565 -0.16371688 3.1360037 -2.1879916 -2.7331948 -1.7274336 -1.8543857 2.1044412 2.4028356 0.25344825 4.198336 0.58854806 2.9926505 0.70633227 1.9196347 -2.5935001 0.47771704 0.36737263 -1.7471935 -0.5228584 0.6882564 4.4975476 -1.6496844 -2.0831318 2.0787385 5.227179 -0.5346485 1.4083244 3.2965844 0.19462922 -0.88156486 -1.6016606 -1.9550816 -2.8038287 0.07985178 0.15155265 -1.0366573 -0.31785274 0.06845212 -0.80700505 1.8033668 2.2085862 2.1583717 -0.53951824 1.8056942 2.0285835 -0.86839795 -0.13380387 0.8083306 -2.1661775 -3.4311905 -3.1086652 3.2127967 6.076981 2.194367 0.24117987 -4.796673 -0.9087224 0.11295444 1.2156452 -2.759375 -1.6895709 0.60612935 3.4342775 0.42760915 -0.5254045 -2.2725842 -0.117503494 1.7907529 -0.23240614 0.97866094 2.846788 -2.4323351 -3.9477837 -0.0121653825 -0.87523127 -1.3508389 -3.4829526 -1.5771945 0.44672796 -0.45801336 -0.8445605 -3.2843533 2.2644207 -0.23389575 -3.7043054 -1.5668219 -1.456833 -0.17120865 2.323869 -1.826854 -1.0030578 -0.052885875 1.0214562 4.019549 2.6252813 -0.68392605 -4.010902 -4.326592 4.4918356 -2.030793 3.7257383 3.8643672 -1.6241984 0.3258447 0.31817174 -1.1997442 -4.8078866 1.308935 2.5714016 3.0455003 -0.0021130517 -4.7779937 4.268057 2.9534063 0.75601864 -0.97649693 -1.4070531 2.606858 6.76334 -4.038231 -0.85101205 3.7692459 -2.1621754 0.8562075 3.8658862 -2.548964 -5.5280704 -0.6394003 0.627695 1.2740035 4.021863 0.5052423 -0.14600784 -1.9547937 -2.6556365 -0.1905991 -2.4251251 -0.26091266 2.8961115 -3.087102 6.471783 2.9559004 -4.2995853 -3.5908308 1.6093478 0.8115525 4.336962 -2.7682292 3.0238214 -0.6178874 5.988877 2.4303691 -2.6271129 1.501401 3.0979092 -1.4707568 -5.471116 -1.4667495 1.1372954 0.54514694 -4.488292 1.7192447 -0.23400526 0.31081942 4.0102353 1.2231197 0.051801793 -1.1449776 -6.41323 -0.6009126 2.6800826 -0.8108226 -1.2639838 -1.3381122 -2.9613755 -4.5329657 1.6840487 3.0891082 -0.5655387 -0.48958835 1.8360317 -1.8110545 3.6500635 3.6334882 -1.9181347 3.9368885 -0.34835905 1.2619172 3.2371993 -1.3949523 -1.8359987 0.07631093 0.5043199 -2.101414 0.85510385 -2.1399512 -4.5026617 -0.9812112 -3.2529984 -0.86119014 5.5310063 -1.8313245 0.7949747 -3.5346787 1.0833526 6.230459 0.5401587 -0.6019585 -0.46105772 0.5625946 -2.5868807 1.2629144 0.7367157 -0.29125226 1.3336525 -3.1689801 -2.8180034 1.2145655 0.9908599 -2.6245165 3.5097392 0.6498031 -3.1134462 2.0985196 1.4281362 4.5060053 3.0972116 -1.3402473 -4.099781 -1.6926306 2.8593795 -4.3836913 1.3403176 -4.5487385 0.79604864 -2.9026704 -1.5143652 1.672351 -3.8727813 -1.3159001 0.42508018 1.5010179 1.7158233 2.2259023 2.154828 0.6688266 2.9103332 6.7967696 6.275027 -2.288854 3.5882294 1.669569 1.2077646 -0.4665289 -5.075202 -2.9720943 -1.9827542 2.2464318 3.305884 -2.7362597 1.8312489 -0.74302435 2.0599625 0.13910803 4.1644335 0.87657046 3.052034 -2.4092548 2.982063 -1.6932347 1.140206 -1.3613335 2.507466 2.7605824	5-nitrosalicylic acid is a monohydroxybenzoic acid in which the hydroxy group is ortho- to the carboxylic acid group and which has a nitro substituent para- to the phenolic hydroxy group. It is a monohydroxybenzoic acid and a member of 4-nitrophenols. It is a conjugate acid of a 5-nitrosalicylate.
9547169	4.7260184 10.268221 3.262614 -9.822742 3.2283416 -10.08308 -3.920112 10.020482 -6.2136655 5.3986273 10.270546 -11.912979 1.9660156 -4.6068697 -3.160921 -6.324397 -0.6892394 8.848806 -15.936486 0.8324585 -9.273165 -5.9748693 -0.71478283 -17.932041 -5.4493017 9.818459 -0.16116771 12.625095 -9.5182495 -8.803632 1.1500369 -6.862827 -1.9360324 8.951081 11.200599 8.3748455 -6.640186 21.268774 -2.46796 9.536781 -5.780375 -10.622323 -2.3045168 -6.614854 -16.829813 -0.62960136 -2.6202013 5.234589 -1.4825084 9.462729 12.963631 5.4679093 8.544148 8.948303 9.418868 -10.8653755 2.4628882 -2.9844677 -1.975434 -5.5523186 -2.7501647 -16.845844 3.5295177 20.649044 7.776583 1.9941529 -0.39859554 -2.7714412 8.339142 -0.8452852 -0.9828199 -0.4719478 -9.987222 10.188321 -3.1421304 0.7621807 -4.579246 9.962559 1.9507135 3.636071 -9.493835 -3.6542385 -0.5080355 9.452939 2.648899 -0.27783382 7.90648 6.61597 19.20462 -10.013859 3.4693635 8.870494 8.734416 -1.4838073 -0.111206695 -1.1464881 6.9596667 -2.0977662 10.47018 10.03965 10.012791 7.772888 -8.784674 -1.8143034 -14.949645 5.7930727 3.6730714 0.28269112 5.066872 15.493396 -7.2301035 6.2019715 -12.201287 -1.7237573 3.1297166 0.18941426 -3.1669989 4.6993027 9.634988 12.395279 17.729078 5.0952606 -13.83496 -1.5556772 6.5680103 -22.18176 13.3671255 17.539429 3.2992253 11.631341 17.43535 -8.530292 -8.060505 9.283589 14.001525 -2.9460878 8.391796 5.43037 21.695303 1.7892566 -9.792743 1.2206769 -1.3051231 7.363155 18.910662 -24.010075 -7.250759 18.636654 -13.516253 3.8295283 7.3242273 1.332278 -12.405445 3.378964 -8.363186 7.0250535 11.989322 18.23375 24.463964 -2.9001603 -16.873396 2.9042034 -11.564338 -11.296986 11.130429 -0.31713754 13.220336 13.693566 -10.020519 10.717089 9.020075 14.714653 -1.115123 1.3084804 -4.7085633 -2.0114765 23.109928 8.510805 -16.61717 -18.650705 1.7708783 1.6157527 -8.088264 2.60519 11.672319 7.0708284 -1.8218046 1.3804746 7.6785445 11.991206 4.1066794 21.025562 -1.952215 -1.5518476 -1.3986111 1.7061442 3.7581496 10.477483 4.887385 2.1312342 -13.339387 -2.653949 7.2625723 7.5020676 3.7124956 -9.162037 1.6690373 1.7841952 0.96759146 4.898024 -6.550071 -2.057995 7.2675896 -13.227208 -0.13913979 0.049170062 -10.853198 -1.5623162 16.890915 -4.214343 -6.868183 8.189191 -8.986006 9.0127735 -27.259426 2.099763 -8.22043 2.0600984 -10.474443 9.43478 1.846637 5.043865 -9.603183 -8.191159 1.0643007 1.5702626 19.595964 -0.48376185 -7.71731 0.909498 -0.63938475 -3.14554 5.2486005 -4.440393 6.6082053 3.3823304 3.0803206 -4.0563936 -4.389095 10.295831 9.206535 -1.6541284 -2.5101562 0.90415215 2.647589 -3.1733813 8.335903 -13.422822 -9.571046 -5.270349 2.8074355 -9.13332 0.13733879 -7.155574 10.788366 -1.6414189 0.6524873 -10.02066 10.866091 -6.622944 -7.4601603 -4.5103707 4.716326 1.617749 4.268412 18.99333 -7.433487 -10.905624 10.720729 -5.011669 -5.5240293 -3.3328338 -6.3448234 -3.5861335 13.272263 4.5764804 4.2404227 -4.2673697 9.386885 6.3844824 13.876516 2.1472485 10.621373 -1.7250338 6.444935 -12.070221 6.260742 -0.16076544 7.487056 9.805194	1,2-ditetradecanoyl-sn-glycerol-3-phosphate is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as tetradecanoyl (myristoyl). It is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1,2-ditetradecanoyl-sn-glycerol-3-phosphate(2-).
637098	-2.2959223 6.1993866 -2.2362523 -4.839228 3.8800154 -15.427894 -8.985961 4.074775 -7.0625844 4.359926 13.986282 -14.313412 4.4957886 15.728099 12.535798 0.7612238 6.210028 0.7467276 -16.27593 8.279521 -6.3767495 -9.064407 1.1622603 -12.330974 2.5153053 2.1563573 1.3672993 13.53551 -4.224854 -3.610475 0.01853545 -4.2713833 6.3460503 6.2028604 0.09700383 4.2548018 4.4749627 2.9614315 -0.099022046 -3.509375 -5.397353 3.1149204 1.8597018 -9.828089 4.081687 -5.7574377 12.796869 -6.5073767 2.1025193 9.772425 9.944231 0.4383095 3.2842658 3.4535851 -2.59043 2.9909275 -12.774159 -4.602898 -2.5871034 -1.1816999 -6.6350937 -1.4371883 -3.657361 2.2230752 1.1885359 -2.7612925 0.9755557 1.1397477 -2.541698 2.5167146 5.737139 1.7933165 -0.57810175 2.441609 -3.9289827 -7.9806623 -12.5995245 16.488113 13.522937 9.710582 6.204689 -5.3816004 0.19836621 -1.6793934 -0.13519031 -3.0187752 -1.1962653 -6.606958 15.734068 -6.1334863 -0.5832715 -12.563179 -1.2235957 -0.5232018 0.93573904 -0.6391885 2.9334784 1.4246159 -12.218989 0.16507518 1.3109016 -11.4440775 -11.851302 -1.9077075 9.340975 3.6628518 -1.5887362 -8.458446 5.4762907 -1.7068833 -6.3458743 -4.587588 -3.8675883 -3.9092667 12.371276 -8.047277 4.2981434 -1.4313492 3.0709395 11.658809 6.1682987 -1.1496884 -6.7224665 -4.3270907 15.799926 -13.118886 6.668738 11.694024 -4.9041276 2.228822 3.193899 0.9912759 -12.618183 -3.6066473 14.3562565 9.890032 -3.143834 -8.430229 4.8538995 10.856069 -4.1421423 0.111152954 -0.36654505 6.602125 16.777052 -12.953221 -2.6059139 -0.009015739 -11.81781 2.7445354 14.551282 -6.254529 -22.06717 4.153352 -4.3958225 4.1809254 8.212326 -0.49487713 -0.45814148 -14.540012 -3.6345277 -0.541443 -0.68586856 -5.312097 12.992451 -1.8769548 15.98403 6.742985 -4.050289 -10.51342 -2.9372618 2.618323 11.741875 -2.8229828 3.459323 -3.8369322 5.982983 -0.056195863 -7.2084737 7.07986 7.5602574 -1.8191153 -16.154976 -7.0140557 6.5928946 -2.574237 -9.684721 0.13784634 -2.7294292 2.777531 9.550543 -3.5897627 1.2243812 1.4566333 -10.058207 -0.9591514 9.904347 -3.5292118 -1.3529 -1.955523 6.542592 -14.362238 4.292349 4.093881 0.13904431 -2.875155 -2.669961 -5.728203 9.62247 3.5405195 -1.1450468 10.640561 2.9129736 -4.2585754 6.964143 2.3624706 -0.8125141 4.030928 -1.9143705 -7.582487 4.7223234 -14.741873 -12.197481 -4.2058077 -9.617888 -1.8936893 8.019531 -4.209931 -0.16725159 -6.2969003 8.162241 16.814058 6.5348787 -3.5894837 -7.4936275 -1.0058783 -6.607764 2.5727565 0.20156288 -6.204563 -0.14908494 -8.288563 -6.2387614 1.3688775 1.8336463 -2.343384 1.7647766 -0.80762196 -5.096119 2.6168392 3.170849 14.447295 2.3378437 2.9381583 -6.260644 -1.2634281 6.370334 -7.7813334 -2.0396037 -9.449332 -1.3355607 -9.0929165 -9.957585 4.487686 -15.8696785 -0.21919942 0.22300515 0.96771795 0.7738675 8.031083 2.9035928 -6.1426077 -0.83727247 16.001986 13.621892 -4.8479714 7.248599 11.58258 3.6078327 0.12884714 -14.616385 -10.596153 -7.1669025 12.140858 10.044365 -8.3012905 5.65299 -1.6107718 11.739062 3.6768942 -0.90945655 1.4166727 10.269157 -1.1049026 3.5630066 -8.820992 6.156611 -6.2250896 2.8463762 6.622639	(2R,3R)-trans-delta-viniferin is a stilbenoid that is the (2R,3R)-trans-stereoisomer of delta-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2S,3S)-trans-delta-viniferin.
1269845	-1.589371 2.5451744 -1.0351938 1.1664573 0.4816265 -2.120324 -0.115688354 2.2843173 1.085806 -0.686679 0.29857606 -1.6210809 2.137479 3.205378 0.49068362 -0.64429766 0.13882235 1.5874691 -4.097539 2.86003 -2.277184 -0.3571592 -0.97463 -2.059894 -0.9642037 -1.0236232 -0.7042241 0.9780356 -1.097127 -1.959534 -1.0852007 -0.53182316 1.9039342 2.1026733 1.6855129 1.9038441 1.3120503 0.7149572 0.40489492 -0.6552166 1.1496214 0.7953262 -0.27196032 -1.3111752 -1.6933467 -0.5285407 2.1915119 0.23871751 -0.6191081 -0.2739869 2.801253 -0.9549371 0.3183723 1.3633584 -1.0010909 -2.606264 -0.7147974 -3.2203336 -1.7587448 0.5138787 -1.6331449 1.3898184 0.4477505 1.2519823 -1.4081943 1.4660609 -1.7058146 1.7603014 0.15519044 -0.5468584 -0.07536962 1.4440333 -1.0677003 -0.89979565 -0.60323524 -0.22412954 -2.270965 1.2104791 2.05135 3.3142576 1.4257982 -1.585222 1.7632507 1.9421141 -2.1194544 -0.30319268 2.0647466 0.16245663 0.9418158 -1.6339906 -0.9200631 -1.1623425 0.0714051 0.76511675 -0.52281195 0.80798876 -0.03663357 -1.3470764 -1.8069184 -0.7102535 -1.9783657 0.11622116 -2.160278 -0.4475719 2.5712335 -0.63123065 2.5181015 -1.6623727 -0.9257756 2.5361104 -0.87629163 -2.606606 -1.4749765 -1.2023331 2.3708148 -0.55753696 2.3390176 -0.37691277 0.7388627 2.323775 1.0127534 -0.8353246 -3.9389858 -1.7237586 2.9541616 -1.920141 3.9290028 1.1358643 1.8129497 2.910385 3.1718757 -1.0174332 -3.537394 1.5287656 4.11669 0.2533101 0.8566499 -1.5995436 1.8580076 4.081474 0.3569096 -0.62986094 1.8266816 2.6730874 3.8775778 0.70057046 -0.513318 2.0465007 -1.8867897 0.500058 2.1705868 0.75647986 -6.445295 -0.8080767 0.0065680295 -1.2096473 2.3212645 -0.51021004 0.73291254 -3.4220343 0.23281032 0.38988537 -3.5117855 0.14847839 1.7193692 -3.2263947 3.6484404 1.5680803 -1.5731149 -0.78027165 -1.0089288 -1.1469012 2.2160602 -1.6716876 1.8698568 -0.9372165 1.3360671 0.015038244 0.614949 1.8473638 1.8560733 -1.1289716 -0.44848454 -0.3636246 2.4834497 -2.560045 -2.379887 1.0878242 0.035796188 -1.9904912 5.25371 0.64741576 -0.516421 -1.1258382 -1.7470055 0.804789 2.329897 -1.2553734 -0.99610376 -0.9798806 0.9439007 -3.6563416 2.5683541 0.9556075 0.98825705 1.8376106 0.8438959 -1.7590935 2.5036228 1.5558656 0.20882702 3.170216 1.7702783 1.4601961 3.6946201 1.0539402 -0.6199436 2.3126762 -0.9569581 -0.8652363 0.8746507 -4.757457 -1.7263159 -1.4801705 -3.3959925 -0.6601972 1.0773361 -2.385015 1.2554625 -2.6817048 0.22515774 2.786018 0.7256507 0.27363616 -1.2726591 -0.9774043 -0.008924745 0.3515492 0.9519291 0.051268548 2.3612347 -4.1364827 -2.0542326 -0.32361016 -0.29195064 -1.5299249 1.9590392 -0.109414555 -0.96057785 1.3925449 2.4275377 1.0685534 1.7130725 0.764694 -1.3978891 1.3603776 1.1307168 -3.5829146 0.071083926 -1.0759413 -0.76306266 -0.7698207 -3.6850343 1.0474539 -3.529665 -0.38520628 -0.16609341 0.3689404 1.0263058 0.6731945 1.3544422 -0.049698833 -0.13048458 2.9583235 2.4811459 -1.6364806 3.0385866 1.5586332 -0.080090344 -2.0362484 -1.2569904 -3.352192 -2.9857953 1.7685256 1.628076 -2.0226178 -0.42234766 0.078316435 1.8241541 -0.4692232 0.09500012 -0.7001471 2.8499775 -1.9686353 0.71772164 -0.67140543 -0.15730603 -0.23150922 0.95908153 0.05416993	Thiouracil is a nucleobase analogue that is uracil in which the oxo group at C-2 is replaced by a thioxo group. It has a role as an antithyroid drug and a metabolite. It is a thiocarbonyl compound and a nucleobase analogue. It derives from a uracil.
56666806	5.325735 5.465387 -0.9984259 -4.2897067 -7.972559 -6.3177447 -6.5860343 -1.276645 1.5219316 10.564993 11.700164 -10.825605 -1.9517552 13.323243 4.717201 -0.6473972 12.156345 -5.1510143 -12.134364 4.452077 -6.2743387 -14.426067 -8.534942 -2.0571373 -11.478712 3.4795883 1.5538677 20.15621 -1.0641897 -9.867728 2.2309558 1.4350901 -2.9627123 7.1135507 13.623126 1.8557389 -1.6919137 4.907064 -6.6808667 1.7122982 -5.4136767 4.3050156 14.457618 -5.1599116 -4.4535885 -1.9930015 2.1520228 -0.8825303 -1.659119 5.763036 9.067304 -6.717358 6.1010895 1.5907437 3.6359353 9.728438 1.7262772 8.137654 -0.9802213 -3.2909064 8.168144 -10.160271 -1.466785 16.282427 -6.962763 -2.8397326 5.3921094 4.565068 2.5125396 -4.316209 -5.459088 3.760463 -11.848686 -1.9896169 3.7946403 -5.686057 -2.5217624 11.3998575 5.037235 5.187483 -4.866546 -1.7786784 -1.8803866 9.671665 4.949928 -8.124114 3.7541654 -6.3942633 13.676521 -2.9636161 3.533937 -3.7786827 -2.5330822 3.7197707 -0.56741613 7.3708177 1.2416933 4.5121884 -7.364971 -4.026062 3.126156 -11.712087 -7.0941215 0.69196326 4.893807 5.7718506 -9.956149 -7.919664 -3.7476325 9.174011 -9.833175 3.750102 -0.12971665 -2.006176 6.358449 -6.5344477 -1.2188953 0.4553262 7.2540045 11.6949215 4.8371835 4.923213 -1.9675717 -1.4029498 9.124171 -14.528008 12.432832 6.0691557 -5.6879153 8.643913 3.8425019 2.2283556 -13.081453 2.9924493 10.643779 4.0413423 2.1806087 3.6564295 14.836046 8.936062 -8.611663 0.123776816 0.20745322 7.304512 4.2072697 -14.011282 -7.5251036 4.8119082 -5.7344294 -0.85503995 -7.1322417 -4.351201 -11.0690975 5.8538704 8.6027155 -2.7540298 5.3832254 7.1496186 10.857618 -6.3856606 -7.007577 3.7677314 -4.7196074 -7.1522226 -12.982272 0.5790232 10.621719 3.7621164 -7.7357645 -3.667029 1.6826551 10.338426 0.078787476 2.8205743 -4.65404 -4.7155933 1.5008566 11.267227 -4.2201653 -1.6900725 -4.5211964 5.238432 -10.659745 -0.69467664 7.5251207 1.2129918 -8.59975 2.5338328 3.6388345 2.779805 9.086863 8.459895 6.492717 -8.646865 6.592024 1.0353839 10.407142 -1.2465938 2.4441848 4.497368 4.044377 3.6229525 6.792018 10.943218 3.6900065 4.471711 7.4919667 -1.9755151 4.9108467 5.7682214 1.3510303 -1.15336 -8.008043 -7.8423667 3.312026 2.922045 0.5517757 -2.0015593 2.0276508 2.1049733 6.151398 -4.0561676 -6.592821 0.30645534 -1.1047856 -8.219032 -4.182522 4.5870295 -0.30962288 9.709861 -0.18464395 2.962428 2.8312876 -5.455864 5.002348 2.120014 3.6420183 -1.6771066 -4.518008 -13.148674 -6.6576014 2.7246544 -4.229164 2.059937 -5.6228313 -0.57774913 -2.4114203 6.589543 -6.29593 -5.921055 2.506716 2.4045625 -3.0561523 3.0037043 0.19040023 8.851166 6.058402 -3.697834 2.6592586 1.5939386 -8.373273 0.035545677 -7.5014915 0.2893995 -4.461903 -2.3879962 4.755856 0.21244064 6.9538445 -4.826095 0.5453891 -3.655333 -4.7336082 11.846688 8.844273 -0.48006767 -2.430524 3.1745594 -1.3657203 -6.4455023 -14.339729 0.6770923 0.02043727 1.2249856 1.2976291 -6.468457 -13.869083 1.3826756 11.65595 6.4047213 8.646275 -0.38807005 15.950026 1.4245516 -6.6655025 -17.080784 0.19784394 -2.5331457 3.6761444 7.0466266	3beta,22S-dihydroxytirucalla-7,24-dien-23-one is a tirucallane triterpenoid that is tirucalla-7,24-diene substituted by hydroxy groups at positions 3 and 22 and an oxo group at position 23. It has been isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a secondary alpha-hydroxy ketone.
91861788	-2.0795536 7.6855006 3.962085 -0.89546204 0.25205877 -21.609455 1.8513092 -0.28041238 13.453611 5.793389 -0.25871363 -4.7531877 -10.832991 8.176567 5.634234 -1.974948 7.1214013 -9.822171 -27.104357 12.922721 -7.144886 -18.019638 -13.12597 -5.245387 -10.370467 2.7054849 2.8280923 8.061624 1.9486254 -6.9171934 3.2661436 -1.9863036 3.213427 10.16938 19.877922 -0.28075218 -5.670979 11.422365 1.7400839 -0.5945031 -13.032158 4.8883142 -1.0242987 1.140032 -2.976596 -0.3358768 -0.5262748 7.3665648 -1.0364853 23.538181 8.112933 -4.7304673 12.258908 1.0654637 17.278816 0.81837493 -4.795163 11.72934 -4.8877673 -2.1887023 5.551619 -7.998183 1.5518334 8.125681 -7.2252765 -0.55426323 5.130921 5.2040405 -0.5302191 -9.072438 0.41343907 5.220391 -12.592579 4.894619 0.52396786 -7.824619 -19.391665 12.9753275 0.1761851 3.3025963 -11.843685 -7.773993 -5.119585 4.0122766 6.483129 -3.7060597 10.35722 1.8994865 10.021401 -4.2526608 -1.3747523 0.17033523 -0.88000655 4.0401297 -2.7829008 -4.757852 9.053303 3.0544238 0.8241959 -5.0552726 10.852791 -1.8126551 -15.372163 -0.73982775 11.586964 5.1476636 -2.7509153 0.64812726 0.88049424 6.378742 -9.11665 6.252893 4.957164 -2.126749 16.654245 -11.580737 -4.437274 6.3353415 12.204305 8.978045 9.880979 4.040299 -12.750598 -4.4403677 8.272517 -22.419989 18.892841 8.736002 -14.5534725 9.511503 0.11642347 5.467974 -15.781289 19.51941 24.178171 4.97853 6.1818843 -3.4746423 17.305183 16.428041 -9.00317 -0.6010964 3.7139034 5.1211367 23.659025 -7.7701654 -9.118337 19.067156 -15.027349 2.3957567 9.424875 5.0702615 -11.4022665 4.0981865 -0.14806733 5.161578 21.42656 11.285798 21.94624 -5.8318577 -21.454855 0.8650814 -10.9586 -0.70557666 5.5416 -3.0797777 31.310633 9.65463 -13.689349 -0.68828845 9.14783 13.073122 8.768524 -1.8895521 -3.90211 0.30518395 14.509839 14.973652 -3.3829956 -1.335794 -11.78882 2.6275957 -11.558925 0.8194904 1.4106176 -4.7065244 2.9288626 -9.33984 3.836934 -1.1116456 7.7381487 6.2592764 3.0356054 7.002642 1.6186614 8.225794 2.0420275 0.9887369 2.4503946 3.5614083 1.7649102 -1.8570127 6.3734922 15.480076 6.100369 -0.48482406 -2.180288 0.40225405 -0.59698975 9.152626 3.0626874 -2.9108706 -8.779943 -4.3875957 -5.745058 10.004512 -1.5975313 -0.46062762 4.18276 -6.871588 -2.2488477 -1.6392843 -1.074177 10.791951 -4.793112 -11.212001 -11.39894 3.5970304 5.257009 5.017143 0.560336 2.1704247 3.6300936 2.1837432 -3.0651767 1.816959 12.350482 -0.79375017 -15.261725 -7.591468 -4.089155 -1.4196868 -1.1354873 -1.9419383 9.321038 2.5416374 2.126843 -7.1816473 -3.1795516 -3.764202 4.621093 3.8858309 -7.2613072 6.7991734 7.3424554 9.337368 0.85878307 -16.68601 -6.931619 4.5926776 -8.713054 -6.354372 1.6148689 -1.6593657 1.3385379 -4.5845966 7.4781637 5.4999228 12.261885 -1.5883157 1.2872738 0.13942936 1.413475 0.23956127 17.194304 14.327714 -1.9060894 -8.096858 7.3288116 7.1866283 -0.0909034 -3.928441 3.4084945 1.264565 10.298308 -11.653953 -7.4828777 -5.0524797 14.041468 4.008521 4.6154594 -8.0478325 20.668474 -2.0502157 3.8840601 -18.246866 -2.6338773 -4.5480747 8.442827 4.639602	4,6-dideoxy-alpha-L-xylo-hexopyranosyl-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been converted to the corresponding beta-D-galactopyranosyl and 4,6-dideoxy-alpha-L-xylo-hexopyranosyl derivatives, respectively. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
11055	-2.613597 3.7628102 -2.0560014 -2.3970976 0.69821453 -6.9487553 -6.4473343 3.5244598 -2.2711506 1.5928926 5.9249363 -6.1039295 0.442923 9.514539 5.957611 -1.6251011 4.231851 0.75691783 -10.213256 4.153926 -4.3205004 -3.0033386 0.6246977 -4.674334 2.3822284 -1.3963743 -1.8705411 6.393904 -2.6713827 -2.9798064 -1.8789847 -1.1543316 3.8319278 2.521613 -0.015818391 4.226206 2.0189703 1.1529002 1.1369623 -1.2059702 -1.8646516 1.587405 0.40059587 -5.170271 -0.056251466 -1.921109 8.494946 -3.6915343 0.80575883 5.5381837 6.618753 0.6095679 2.4907148 3.3236122 -2.7948163 0.5715222 -5.596759 -5.3393993 -4.4177547 -0.5379356 -1.5683041 -1.843218 -1.3204327 0.6685934 -0.23005396 1.3076692 -0.21665059 1.925699 -1.3278751 4.1915946 2.3140361 -0.4168339 -0.82383883 1.1801128 -2.2159827 -3.1305072 -5.0920095 8.95629 5.948098 6.6613727 1.4715533 -4.026048 1.8129404 -0.23542178 -1.0441083 -1.3325853 1.1395414 -2.981042 8.203349 -3.068645 -0.93958247 -7.7845936 -0.26060572 -0.19093382 1.7601969 0.93432176 0.00036872923 0.29798165 -5.549653 -0.09156988 -2.2597005 -5.129023 -5.795292 -2.2647748 5.173231 1.4363629 0.2442828 -3.6358583 2.6763687 -1.7721561 -3.9131134 -2.7693017 -2.9457507 -0.92127776 7.2544937 -4.1262326 1.6379056 -1.3736867 2.5423656 6.151031 2.6142042 0.21124697 -5.2627916 -2.6872838 7.7180142 -5.4786468 2.9444606 5.2981544 -2.8027124 0.83445364 3.4283924 1.6286879 -6.6441236 0.7576424 8.337034 5.0788136 -3.162233 -5.2857165 1.0428305 6.6089673 -2.0435636 -2.0295012 -0.900517 5.7232585 10.731337 -4.7445097 -0.30424017 0.5981434 -5.986725 -0.14009762 9.554312 -4.78784 -12.960603 2.5971398 -4.0795393 1.5651395 4.00795 0.41326576 -0.849581 -7.8980894 -1.2826566 0.54353297 -2.0517547 -3.4084287 8.391042 -2.6017597 10.574705 3.8294256 -2.3129187 -4.492312 -0.52091265 1.2408526 6.0833197 -1.7735906 2.5381608 -1.9947906 4.4450593 -0.793141 -4.826299 2.142499 6.1138372 -2.1272118 -7.666293 -2.2549174 2.8785458 -0.60395706 -6.416704 3.6171267 -0.8186625 0.86568016 5.7273283 -1.9508103 -0.24613513 -0.72482276 -7.2324886 -1.4566903 3.6211576 -1.01732 -2.435063 -1.6365517 0.81773263 -9.56978 1.199453 2.8809528 -0.6785712 0.17324562 0.09042403 -2.4346938 5.6578755 2.086778 -1.8628802 6.9577155 0.7748686 1.0826685 3.6842563 1.386754 -2.042508 4.942116 -1.5047497 -4.270639 1.5662518 -8.788509 -4.8833294 -3.4154108 -6.0949645 -0.48653638 7.676759 -3.1101964 2.1176026 -5.0017815 3.5836039 8.661896 3.5804875 -1.2306919 -4.3028345 -1.1968639 -2.6832566 0.88091576 0.03091578 -2.6110802 0.25892842 -6.630356 -5.8819995 0.0337183 1.1125934 -2.411159 3.89598 -0.7735622 -3.7741551 2.5676427 1.4646283 6.2954893 4.2104278 -0.4321558 -3.9317746 -0.24515209 3.5586965 -5.54984 0.95972705 -6.725774 -0.365449 -3.4402702 -5.7142215 4.418593 -7.3471766 -1.0392479 -2.0657034 0.7306522 0.9417143 5.8331113 4.497058 -2.8935938 -0.136453 9.81832 9.09369 -2.3201349 4.511624 5.25577 1.6498525 -1.0735788 -8.0067 -7.2151246 -4.7844033 6.8335395 4.4319515 -3.808988 3.6461747 -0.49649307 6.6423273 1.6416919 0.49690592 1.0170189 6.129299 -2.135114 2.65435 -2.9353983 2.1257734 -1.5644029 1.4115902 3.6359715	Primetin is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 5 and 8. It has a role as a plant metabolite.
72551428	5.0437584 3.978046 -2.6184719 -2.6947923 -7.1714253 -3.546334 -5.237938 -0.1740305 3.0498385 10.445729 10.222647 -10.196599 -3.4529705 13.3563 3.8769598 -1.9403262 14.194976 -3.6095247 -11.516597 4.1499014 -6.3690467 -16.072914 -9.173668 1.1803261 -9.979135 4.2010317 0.13114071 19.65779 -1.9553792 -10.69662 1.9277902 0.66519636 -3.8268666 7.862753 12.455587 0.9164617 -2.7480998 5.4789114 -9.241882 0.85695785 -5.7423983 5.0247536 17.227322 -5.198029 -6.0768976 -4.01871 1.728858 -0.3722551 -1.0460575 5.425753 6.6671143 -6.4194283 7.2261734 1.0429318 1.993227 11.05837 0.63430065 8.307608 -0.73008317 -1.5156618 9.699159 -9.087558 -3.357208 14.992219 -6.3818865 -4.552733 6.176516 6.786374 2.6179729 -4.4429564 -7.939303 1.4520694 -11.01336 -2.5379908 6.9360523 -5.285271 0.42450544 12.10231 5.2798886 7.2162185 -3.4575536 -1.2840246 -1.7519146 10.101238 3.7771995 -6.729213 3.2562118 -6.5438333 14.37791 -4.6224666 4.5809093 -1.7283409 -4.195309 2.4602306 -1.483158 8.745846 0.21642771 5.875423 -8.10041 -4.280579 0.2668575 -13.582834 -7.183615 1.2755506 5.9459887 6.747466 -8.605343 -11.169511 -4.647663 9.976096 -11.000372 5.341118 0.49493635 -1.820751 7.7414446 -5.376581 -0.09138945 -3.4303508 6.5575953 12.612971 4.9343643 4.3842244 -3.6724844 -1.8648071 10.753685 -14.914976 12.471091 3.821781 -3.9865172 10.709844 4.6461535 0.88205576 -10.742472 1.9300221 11.020739 4.4008565 3.9104621 5.1805477 12.779973 10.127241 -8.704806 -1.0788425 -0.50610185 6.376243 2.3172426 -10.158015 -9.000711 4.898087 -5.944211 -2.503359 -6.8007326 -5.5361557 -10.597713 3.8170412 6.639664 -3.6100433 5.4433417 5.807615 9.572749 -5.90696 -4.7808437 3.754284 -6.3993983 -7.0278854 -13.764978 0.4011496 10.086654 3.1416454 -8.207664 -4.879055 1.9585888 8.123546 -0.5051379 2.2853308 -4.4841895 -4.9660544 -1.7793553 10.148481 -3.2550304 -0.33273545 -4.3867636 6.1921606 -8.941827 -1.3272234 7.3639674 1.8981509 -9.2943945 5.4425354 4.297486 3.7813706 9.53553 7.3083572 5.234193 -7.8022237 6.0305443 -0.11192614 10.33818 -0.42254168 2.32292 3.3296685 2.1105099 1.045188 7.416735 12.676258 2.5670335 5.7329707 8.92835 -1.593253 4.6287904 6.3692603 1.1321397 -1.4176927 -8.240887 -9.472306 3.4872596 0.65672284 0.7733059 -2.2649217 0.62294567 3.0840719 6.846262 -6.3759365 -7.0764265 0.032121725 -1.6412288 -10.357994 -2.89512 3.4968915 0.36162746 8.704614 -0.30331898 1.5498189 3.9616647 -5.917731 4.1383233 2.9615104 6.4037457 -1.055474 -2.5980806 -13.77435 -5.984561 2.028125 -6.8439918 2.4503753 -7.904708 -2.32179 -0.90771353 7.8473587 -5.764341 -7.8504796 3.45342 2.8044083 -4.4018745 0.90058446 -1.4697051 10.681884 7.2659135 -3.4735096 3.133883 0.68748593 -8.855608 1.3280264 -7.1023893 1.8455255 -4.3903246 -5.034112 3.4104693 -0.9958389 5.8470197 -4.4159317 1.6652098 -3.507973 -3.9210784 13.632515 9.071545 -2.0083668 -1.6008428 3.8606448 -2.9642475 -8.056746 -15.158236 -2.2124085 -0.024093986 2.0032766 1.5527788 -6.895126 -14.606734 1.9285008 12.965449 5.462951 8.823266 -1.1460457 17.713486 3.0778384 -7.156051 -17.146532 2.0806575 -3.592097 2.2837796 8.101557	24,25-epoxytirucall-7-ene-3,23-dione is a tirucallane triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, an epoxide and a tirucallane triterpenoid.
6098167	5.4360394 6.1800494 0.3658179 -1.982755 -2.0971725 -1.2437618 -8.523604 2.06953 -7.413741 9.608923 5.748289 -3.163666 3.5234141 2.545741 -0.4470504 -3.0109048 7.948441 1.8219497 -8.333486 4.66003 -3.3337069 1.0479932 -3.5619886 -7.603059 -4.6250486 1.25029 -0.7885413 10.766496 -2.9147325 -8.028261 0.23717365 0.31775782 -2.9866602 6.155823 5.817746 0.37680382 2.302264 7.09966 0.15678896 1.2392255 -5.725667 0.14821425 5.492924 -3.0928733 -4.0021734 -1.7034191 5.1383743 -3.656752 -4.037095 1.3386451 9.204163 0.3720128 3.561301 2.2535734 -1.1405343 1.3603408 2.1605031 -0.89523125 -3.784092 -1.2285175 1.3608711 -6.7171745 -0.3545711 10.44847 2.8826995 3.3886454 -0.33261308 -2.6166663 1.8388821 2.1868668 -1.6723377 2.368215 -4.5869446 2.8483655 -2.0144906 -0.48836 -0.22783701 7.4455776 5.3745294 4.955458 -0.73031706 -0.31331825 0.99127597 7.783002 0.33076352 -4.8365407 5.611363 -0.09587528 12.886664 -2.5367405 0.8929936 -4.246855 -1.946573 2.3617737 -1.4622891 4.1844587 -0.91617304 -1.9939487 -0.39554054 3.9420767 0.93110347 -2.662285 -4.173539 0.08133236 -2.4731777 3.983399 -0.9863712 -2.2817035 -2.245967 8.341404 -4.233225 -1.3394051 -4.807157 -3.9250245 4.7972226 -0.7426691 -0.30092648 4.670859 1.8838316 5.653582 2.8880873 -1.4165268 -3.771997 -2.4575903 6.621363 -9.717975 7.822674 5.4721084 2.8265626 7.885059 8.253052 -3.4245055 -10.205307 6.5802774 7.111751 3.1768322 1.805759 -0.32894617 4.27583 2.4746208 -4.754957 2.0950594 2.03022 2.7990608 6.2628145 -8.496771 -4.7666636 7.0752745 -4.710249 3.851197 2.6801777 -5.873073 -6.590703 4.28631 -0.95587474 -0.53822106 1.0870202 3.9881306 5.9935303 -2.5608137 -4.047258 -0.1581372 -8.656347 -3.3874195 -0.7634343 -2.5706174 11.156554 7.9479785 -3.1181161 -1.3276808 -0.32436314 2.6125112 5.5844817 0.8124514 2.1281137 -4.4057326 6.4652457 3.6185048 -10.830165 -2.0168867 5.5895624 2.2733037 -4.6958117 0.5865022 4.6495023 1.692152 -4.545809 4.0773654 -2.3643034 2.4567306 7.32002 3.9712903 1.081727 -2.4375286 -0.6418185 0.74133223 3.6565819 1.0582308 2.476294 3.0637994 2.1623597 -5.6732154 2.506545 4.178196 2.2579224 0.729897 1.4094026 -0.28168374 1.7283522 5.8213964 -1.0558995 4.7886963 3.7271342 -0.6754914 6.1221814 2.986852 -4.2227025 -0.79330665 3.0124817 0.5187434 3.5462997 -5.1044407 -4.7187457 -1.9840486 -8.412697 -1.1614408 0.85323346 -0.40847683 0.37181765 1.0494349 0.5974053 5.6896205 2.3662846 -2.113262 0.4879009 5.212817 1.5151324 0.4734873 -1.2341492 -3.0389562 -0.31016028 -2.6061594 -0.8320771 0.29741535 -4.6302104 -1.6498901 4.4493127 -0.0038368846 -6.861514 2.0613966 3.9163418 4.7600427 7.1452103 0.63247734 -3.0123456 1.2923139 4.8912573 -5.399071 -1.0781765 -5.024567 -1.8556004 2.5120976 -5.78162 -3.301734 -1.1662947 -2.7990465 0.22455433 -2.5115545 5.7845945 4.3137646 0.12668064 -3.060843 2.5452852 8.005449 11.266318 -4.796566 -4.2938457 1.8532019 -0.94945157 -5.2075443 -8.980018 -7.791255 -7.606862 2.1654608 3.35851 -0.98024654 2.5922127 -6.726343 4.192787 2.980953 4.4101095 4.0528483 8.669243 -2.1989095 3.1584523 -9.074375 2.0352294 4.176911 1.883025 5.986959	(R)-oxybutynin is a 4-(diethylamino)but-2-yn-1-ol that has R configuration. It is responsible for virtually all of the antimuscarinic activity of (racemic) oxybutynin. It has a role as a cholinergic antagonist, a calcium channel blocker and a local anaesthetic. It is an enantiomer of an esoxybutynin.
136026468	-1.8154706 5.830678 -2.7277715 -2.4968243 2.4667168 -5.8736367 -5.9226255 4.4096274 -3.265494 1.6312972 4.509858 -6.350692 2.1009505 9.54784 3.4000816 -2.2281885 1.4288013 2.1292303 -9.186041 3.1412957 -4.805788 -2.0474126 -0.45833367 -6.835893 0.3581006 -1.1241107 -1.1008688 5.879807 -2.317577 -2.9107192 -1.4291631 -1.4593649 3.7640371 2.8510308 0.7470547 4.2248106 2.5132303 1.6285439 0.48744854 -0.99805063 -0.49493486 1.5414671 1.5666268 -4.1272087 -3.0880141 -2.3227634 6.9263835 -1.8203521 -0.034540452 2.7721562 5.35443 0.13694005 2.1089888 3.8216152 -2.7765617 -2.718006 -2.939705 -6.1637983 -4.9675617 0.42719913 -3.396913 1.2018311 -0.070727296 1.4393972 -1.5272963 1.7714722 -2.6194394 1.147978 -1.8816024 2.7348306 0.26094627 1.7783697 -1.5413538 0.16424578 -2.1646748 -1.2418905 -3.4955301 6.7250214 5.363434 6.269928 1.9016914 -4.6219764 2.8650827 0.07067564 -3.5195396 -0.10339646 2.584662 -1.2130063 5.6514955 -2.9797306 -1.7950935 -6.181986 -0.0013116226 0.40708703 0.72123325 1.4012142 -0.8186095 -0.51055187 -6.4222074 0.3048225 -3.1346416 -3.219668 -6.22132 -2.757262 5.4134965 0.35355455 2.0121348 -3.277037 1.196742 1.0465584 -2.980354 -4.7116256 -4.8723884 -3.0935457 7.107006 -4.1596193 5.3549666 0.16965133 1.5754011 6.145653 2.0050657 -0.58783287 -8.162826 -2.3115184 8.41485 -5.027222 5.1766496 5.1167846 1.336018 1.5522683 5.527443 0.55880845 -7.6033063 0.9058327 7.507013 3.1433573 -1.3256797 -4.6031547 2.2920163 5.275985 -1.537972 -1.612004 0.26631087 6.0242243 9.0521 -3.6350951 -0.74119925 2.1792886 -7.1910486 1.5662146 9.036008 -3.1465812 -13.928067 0.791948 -2.5679092 -0.6289555 4.7115993 0.32436898 0.41008002 -8.271573 -0.23387212 -0.24357437 -5.2898207 -3.4321258 5.60447 -3.881515 9.908691 3.219304 -1.5396067 -3.4295108 -1.130316 -2.2974916 6.573901 -2.2775304 3.955003 -3.5778153 3.856446 -1.8129405 -4.1635394 1.4760702 6.7983146 -1.6854384 -3.9393022 -1.8456938 5.616238 -1.876101 -5.886683 2.6877406 -1.8286937 -0.9547312 9.356884 -1.3437687 -1.8763506 -3.0976315 -5.8837433 -1.138746 2.270598 -1.0988008 -2.0237713 -2.0884812 1.5280268 -9.784075 2.1307473 2.6938653 0.98982954 2.164075 0.78022206 -2.515916 7.41012 2.798349 -0.28380674 7.7403 3.011177 3.4259355 5.540032 2.5839965 -2.163483 3.5770948 -1.8317119 -3.4292524 1.6595154 -11.567455 -6.168794 -3.6697793 -8.260665 -0.44055045 6.809671 -4.7168274 0.6326709 -4.384443 0.24423778 7.663136 1.8568534 -2.1897244 -2.836295 0.10254593 -1.0521004 0.83623207 3.0812685 -0.40630904 1.5742736 -6.399064 -3.5251083 -0.4868704 0.10947855 -2.5672455 3.4817824 0.3044989 -3.044679 3.1235368 2.9484363 5.0336704 3.178687 0.30330288 -4.1024256 0.18194772 3.3436842 -5.7448378 0.020854369 -6.5579295 -0.7932941 -3.3364413 -7.379009 4.443041 -6.7762637 -0.17110388 -2.6404176 0.66784567 0.9114579 4.4927278 2.2905607 -0.22064699 0.39570177 7.0104346 9.399368 -3.6897914 4.3522935 4.4079647 0.6499467 -1.3517075 -5.529068 -8.184078 -4.3190074 6.253055 3.6337626 -2.774069 3.9246738 -0.70931995 4.9078374 -1.4670992 0.6410986 1.1264017 6.482934 -2.679478 1.3501759 -3.2126262 1.5686684 -0.0028025508 0.13197389 2.8596337	2-(4-hydroxybenzyl)quinazolin-4(3H)-one is a quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzyl group at position 2. It has been isolated from Penicillium paneum and Isaria farinosa. It has a role as a Penicillium metabolite. It is a member of quinazolines and a member of phenols.
1647	-0.20001364 0.4341555 -0.40528587 0.7348459 1.6610968 -0.44742182 -2.8242333 0.2287046 -0.26242846 1.0763732 -0.5572282 -0.7612012 0.08438559 -0.58516693 -2.2085981 -0.56106305 1.1916238 0.95585513 -3.796285 0.50270593 1.1856948 0.6590159 -1.6855175 -2.1291265 -0.22795826 0.86931807 -0.9660788 1.1529154 -0.92203665 -1.9025365 0.67608595 -0.2370531 -0.14290282 1.4620138 1.8909371 -1.0420755 -1.1993134 1.9417925 0.69010234 -0.69368577 0.036666907 -1.3631583 -0.804226 0.14666472 -2.810153 -0.44167757 -0.40420723 1.1055158 -0.41415453 -0.0308747 0.67799455 0.6298578 0.47256947 1.3182023 -1.8059565 -1.0475607 1.541474 -0.4922363 0.11086261 -2.5198653 -1.6563996 -0.6038679 1.6904579 2.155675 0.19744092 0.5355597 0.5077597 -0.1667112 -0.69505453 1.7838072 0.6939417 1.3917006 -1.8921279 -0.05630009 -2.462064 0.4377326 -0.6705768 0.46654344 1.3174968 2.402165 -0.7746553 0.041212104 -1.0701709 4.110656 -0.8289072 -0.8562766 1.0790755 0.5400634 2.6286292 0.15847655 -0.9969137 -0.7743979 -1.304457 0.14197639 -0.5965961 -0.5821937 0.16610861 -1.0047468 0.46628052 2.4483938 1.7585125 1.7488155 0.14765304 0.5170177 -1.2003714 0.84804624 1.7416224 0.45592764 -0.18335243 1.8696232 -0.72555184 0.03818713 -1.2371736 -1.4824091 1.2088423 -0.51112074 -0.042194296 0.81024605 0.4680679 1.5037739 1.3458742 -0.9538847 -1.1426084 0.47909966 0.23272839 -1.4408622 2.2372172 0.9735659 0.51444423 1.5747681 1.5807757 -2.0014875 0.008347962 1.0481182 1.5194038 -0.78128755 -0.42622912 0.09664437 2.0015297 0.9054802 -0.46492335 0.5108109 2.7337284 0.7035645 1.6340548 -1.6640291 -2.989263 3.2591703 -3.4632986 0.34019285 0.80100965 -0.11932853 0.62701374 0.87625617 -0.3056376 1.357927 0.82282126 2.0965044 0.9133331 0.70924443 -0.5661888 -0.048477426 -0.6299621 -0.23314537 0.8972148 -1.1931456 2.0962358 1.1405497 0.8272846 -0.29502383 -0.8553352 0.7749244 1.3660324 -2.2069447 0.93798685 -1.363131 2.85289 -0.28147495 -3.3649962 -2.6377263 0.5552931 0.079332285 0.6684994 -1.6641685 2.1379259 1.3942765 -0.5091664 -0.61184216 1.3848691 0.8412652 3.4423466 1.3046931 -1.5337018 -0.8170756 -1.2182899 0.59044075 -0.638136 1.771723 2.4505258 -0.55734444 -0.14521453 -0.90117544 1.0426592 -0.10929218 0.4950155 -1.0740004 -0.91213304 0.015530337 0.20032854 -0.72154945 -0.9152014 1.8400557 0.4397884 -0.94362485 1.217247 1.3106242 -1.1093609 0.7754171 1.0534624 0.37843043 0.6880232 0.22721335 0.029345438 0.18819776 -2.3039517 0.3182026 -1.799552 -0.95650065 -0.39082113 1.5380384 -0.90668434 1.6733594 -1.6584206 0.29275957 -0.30808952 1.5006863 1.2880795 0.31433475 -0.31821564 -0.2846099 1.0977154 -1.1903203 0.74470896 0.34227568 0.62214816 -0.42464113 1.020588 -0.69945884 -0.80886126 1.43408 0.8716212 0.28755406 1.5020891 0.911641 0.29779446 -0.18458572 1.3534474 -4.0606766 0.5668641 -1.2092345 0.151217 -0.6527844 -0.8647858 -1.9949757 2.2009587 -1.0915153 2.5875847 0.9141638 1.6353066 -1.0087559 -0.46959338 0.3657687 1.1365274 2.6527479 2.5349145 0.8698048 -0.009202905 1.2503108 -0.45596886 -0.44221917 -1.0768131 -2.988958 -2.4510236 -1.1682849 1.7763917 -0.17189652 0.052378625 -0.51025033 0.45203817 0.1464172 2.2758808 1.0186902 2.245105 -0.110909484 0.84230065 -2.5173109 -0.13372439 1.4025387 1.1760151 1.7540244	Beta-aminopropionitrile is an aminopropionitrile carrying an amino group at the beta-position. It has a role as a plant metabolite, an antineoplastic agent, an antirheumatic drug and a collagen cross-linking inhibitor. It is a conjugate base of a beta-ammoniopropionitrile.
3010290	-9.438119 33.90853 19.796083 -1.1330831 4.3770847 -89.07453 9.51237 -1.7480421 54.96385 17.829659 -3.6097047 -22.96248 -43.47491 32.281845 23.797739 -13.472002 23.324007 -37.009556 -107.55864 51.00255 -25.023193 -64.14891 -49.120884 -22.317574 -42.50247 11.122107 9.937325 26.44021 7.2920704 -25.061396 9.554943 -6.7624288 14.109279 38.621204 77.03263 -1.7256379 -22.112457 45.40071 10.130925 -0.6907571 -51.09978 16.436768 -9.475357 5.788886 -12.808448 1.3725259 -4.407084 30.90901 -4.3951025 93.07313 31.120039 -13.7882 43.736324 5.032119 67.55886 1.4043112 -17.742619 41.4347 -17.220661 -9.146378 17.995232 -33.282448 2.0348334 24.976418 -25.540451 -2.5205767 17.478771 18.2107 -4.273777 -35.369194 2.9391184 20.918076 -40.79551 21.49956 2.2377849 -28.477377 -73.64223 52.03599 -6.643917 10.331914 -38.123226 -31.897196 -22.400225 11.520947 23.212141 -7.8735957 41.48781 12.745786 33.874786 -16.913568 -4.2751284 -2.8746972 -1.935889 12.220046 -6.3817644 -24.445393 37.919765 13.963345 0.6929371 -16.033203 41.797417 -2.6071985 -60.696598 -1.7531514 40.99732 20.239956 -1.926183 7.2089114 8.568431 19.78702 -30.773294 28.845201 20.302683 -10.310124 65.4546 -41.75047 -21.053787 20.962908 46.919685 35.011505 43.55186 15.003238 -53.547165 -16.021313 27.122972 -88.49805 69.6032 34.480602 -55.199345 35.081276 -1.132193 16.563627 -51.05438 70.65811 95.53678 21.95711 25.355368 -14.781063 64.50319 60.093536 -38.081764 0.7689994 18.054436 17.884441 98.87592 -31.473562 -35.220642 71.14487 -55.913044 11.462418 42.26726 18.75978 -41.34227 15.778016 -1.9240456 29.483315 80.88035 45.089245 86.35286 -18.591808 -80.050674 4.8136234 -37.401394 -1.9750923 26.853693 -11.223059 126.13726 32.29495 -45.429176 -0.5383109 35.313747 48.514908 36.49378 -13.2891865 -13.856037 4.740926 55.67782 52.782043 -12.6784725 -6.6495466 -48.77976 11.261304 -43.694294 -0.033374853 5.930824 -17.043436 16.348007 -38.2972 14.359947 -6.0182457 28.48391 23.728844 9.726342 30.951847 3.584479 34.347622 6.405552 4.031559 8.801345 10.344188 5.0523424 -6.2226467 24.678312 59.143826 25.31967 -5.2648797 -13.410635 2.4160156 -3.1826468 37.27715 9.555347 -11.9192095 -36.14689 -18.923056 -24.383446 36.928898 -9.543355 1.6395963 22.29778 -29.486475 -11.384691 -7.106187 -0.657425 41.8816 -17.239258 -44.289505 -44.010033 12.032619 22.82877 19.940596 1.6421824 11.315157 14.592032 7.8379703 -11.3479805 5.7711506 51.68387 -3.1892118 -61.480373 -27.322508 -15.86728 -8.796651 -2.4936562 -9.349632 38.6225 11.796894 6.108486 -32.995052 -10.507434 -8.813625 13.927565 14.601141 -29.07668 24.457489 31.352911 39.333424 -1.20853 -66.94114 -30.910929 16.754467 -33.33901 -28.396254 13.07834 -4.630541 9.862866 -20.407116 32.406906 22.95585 42.118057 -8.174867 4.3627834 4.4984193 4.3888583 2.56116 69.17579 64.87207 -5.584089 -31.200085 32.68935 28.333601 5.700779 -15.660114 7.723867 -0.121464804 44.18937 -39.62586 -26.710398 -19.824266 53.892914 15.448689 18.890593 -24.663006 77.35052 -5.2103 21.86547 -63.050022 -10.755228 -17.646133 36.56862 17.076614	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an eleven-membered branched mannooligosaccharide consisting of nine D-mannosyl residues and two N-acetylglucosamine residues (one at the reducing end). It is a glucosamine oligosaccharide and a Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc.
71768065	1.1641445 4.5304117 -2.4957361 -3.072245 -7.027979 -7.518144 -7.163564 0.19969887 0.22864503 8.648784 7.12129 -4.970465 3.7387898 8.448043 4.4402666 -4.558992 9.321326 -1.1651235 -14.3431425 3.6533973 -2.4477644 -12.083643 -5.5436196 -5.5238934 -7.8698435 -0.5667101 3.2775607 14.138508 -1.4296613 -7.5953236 -0.32484385 -3.5074573 0.58688486 6.608506 9.714202 4.867685 3.4136858 4.072665 0.7544354 2.3051972 -0.2614621 1.8336654 4.9384007 -6.40072 -0.41198516 -4.1980147 1.3254923 -2.8187537 -1.2530338 5.2647147 10.015672 -2.0210495 6.030583 3.241296 3.3644767 3.7610755 -3.830489 -0.1955478 -0.2673069 -2.1717587 4.4450297 -6.0271077 -2.6962552 9.451559 -1.7444708 1.6627455 6.0119476 5.610768 2.3129435 -2.2861276 0.48178577 2.2567775 -9.4502945 0.95593685 -0.22592539 -2.5257387 -8.548877 10.486911 5.7269497 6.999576 -2.6950543 -0.049209386 3.1879752 8.52314 1.3345466 -5.184336 2.5465808 -4.209725 11.701236 -4.005718 -0.59973115 -1.1294962 2.5685654 1.1800538 -3.8087854 2.7060902 3.772903 3.5974298 -2.9144566 -2.0723448 3.208393 -6.7027287 -7.959246 -1.6858369 4.4906764 3.4232662 -0.8854385 -3.3626397 0.43569693 4.272315 -5.208586 -0.40142563 -6.6788125 -6.015433 5.057513 -2.611788 -1.8042247 3.3999743 6.0342636 8.2497425 4.36038 -1.7192645 -0.5543342 -2.2569873 5.95916 -12.615922 10.765342 5.8055425 -3.3326 7.4643683 5.6577835 0.58606875 -9.217282 4.2329454 11.09355 3.1269138 1.7746071 0.84711736 9.8792095 9.283453 -2.402022 -0.2941017 -2.1065829 4.602172 7.4985876 -12.659051 -5.2575927 3.9667416 -6.8839793 -3.3899813 -0.83258075 -3.5952628 -13.098955 6.157977 2.7172225 -3.2460608 3.7396781 4.848282 5.935368 -5.402042 -5.576879 5.623554 -1.0722647 -5.4513464 1.1136308 0.45541254 10.396477 8.473897 -10.746017 -4.118699 1.022226 10.051367 3.364776 3.0155337 -2.46233 -4.416674 6.4660597 7.248753 -2.5370095 1.523 1.3591447 0.056413755 -10.862293 -3.518508 1.2053435 -1.8216088 -11.216144 4.3760076 1.0808123 1.5542158 5.642096 3.6934288 1.6449285 -1.4166245 5.4943433 1.6403195 9.9611435 -2.7341158 2.978948 3.6002927 0.12275192 -4.1470947 0.39334875 6.929332 -1.7978022 0.46425235 4.3730125 -5.264316 6.347196 2.0008223 1.252332 4.814998 3.274912 -5.4206734 3.4939485 2.3935459 -2.4823709 -0.3520004 0.79512763 0.17347 2.3647687 -4.1150393 -4.815636 2.1168032 -6.6377788 -1.7962787 0.36991644 1.2294673 2.1510634 1.09339 3.7245874 6.8324924 4.929592 -4.6502934 1.5886923 -0.16901365 0.6639821 -1.9768827 -4.382897 -7.9918795 -3.7471423 0.25831833 -3.6217947 0.5524614 -0.71467286 -1.4895859 0.051784158 -0.09472626 -7.238283 -3.4926805 4.8699636 4.5442348 -1.3312755 3.038948 -0.6296664 0.44112864 4.015734 -1.5910108 0.02474071 -1.4460009 -3.462482 -2.5335824 -5.6630154 -0.9015076 -4.8095503 0.29726207 3.994274 1.0239532 3.8765347 0.11400178 0.21761335 -5.064947 -0.16989937 7.570666 4.109916 -1.3100247 0.070091724 8.416138 1.6447563 -2.2280927 -13.158123 1.8317914 -2.3619816 6.1690493 4.1319785 -3.277939 -5.695727 0.11414066 6.582413 5.070587 3.626921 2.1753094 9.821649 0.11214299 -2.4148583 -10.461207 5.4670115 0.535043 1.2073084 6.0304546	Rotiorinol B is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9 a 5-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an organic heterotricyclic compound, a methyl ketone and a tertiary alcohol.
707029	1.0471857 4.343534 -2.8067155 -1.172267 -0.3532307 -4.4745274 -5.725038 0.97055453 -2.1184084 0.5908662 3.2918603 -4.5003633 0.3320634 5.7081075 0.56024283 -0.16788632 4.6100936 0.44403023 -6.5351424 4.744776 -4.419036 -1.4427063 -1.5555433 -3.896497 -1.1004614 -0.19261092 -0.551662 6.525774 -1.21975 -1.8658735 -1.6325226 -0.6906813 3.8031404 4.7275505 3.308401 1.774491 0.5347472 1.8364675 0.6717701 -0.012256421 -2.4096746 1.4061627 2.5108595 -2.9455361 -0.786045 -2.0037298 4.0753503 -2.757304 -0.9376115 2.6261055 3.1595278 -1.0261415 1.8460882 2.2578335 -0.51461625 1.2829201 -2.5625384 -2.481591 -4.3603144 0.054462932 -0.748305 1.082775 -1.058808 2.6581132 -2.18883 2.2580407 -0.6002654 3.425557 -0.35617498 0.6094226 1.3529949 4.0196657 -1.180765 -2.6204414 -0.20432761 -2.5540316 -2.0743334 5.950271 5.772602 6.875982 -0.5438547 -4.229723 -1.1284204 2.8031878 0.6931541 -2.5279393 0.2403839 -1.012702 6.612553 -2.4901636 -0.70774186 -3.0460882 -1.8937109 2.5865517 -0.88151556 3.1436367 -2.7272959 -1.3259118 -5.007605 -0.057158098 0.56024987 -5.020378 -6.345154 -2.0244381 4.3628335 0.08109824 -0.1409629 -3.6582694 -1.6604841 2.8758707 -1.8020546 -2.698881 -0.8872287 -0.45162314 7.0545864 -5.0925984 3.5721831 0.56534654 2.146002 5.545632 1.0679805 -1.569833 -5.1871996 -1.879755 5.264236 -4.7590427 6.044073 3.1046016 0.11770697 3.1534526 5.1234617 -0.50738186 -8.5026045 4.1490474 7.990542 2.5088582 0.17500296 -1.3697128 3.395449 5.7183957 -1.2719942 -2.1714425 0.8168008 3.9864566 4.119484 -3.085005 -2.8269768 4.1177073 -4.2167816 1.7899482 2.540907 0.05885133 -7.7345743 -0.24490863 0.39225262 -1.2794272 5.51802 -0.08446272 0.3632962 -5.46782 -2.7788227 -0.24859208 -4.1675563 -3.769553 0.18369132 -5.4058094 7.6374865 2.9076781 -1.7840767 -2.182392 -4.618376 -0.77134055 4.7242465 -2.1313534 2.1560895 -2.3867726 -0.06572129 0.8605476 -1.7366834 0.64004135 4.6635137 -0.22690569 -3.5529413 -0.94248 4.6953506 -2.496889 -4.077298 0.9967254 -0.49504933 0.5296968 8.608791 1.4336642 1.6430445 -2.1591 -5.1993365 1.0045272 4.48946 -2.3123958 -1.269271 -1.111334 2.6575062 -5.9195337 3.2961588 2.4076786 1.3999976 2.812003 0.7430783 0.22535187 3.0569491 3.618774 -1.3540304 4.6915364 0.7296948 -0.29471368 6.5882382 1.3369418 -0.6545595 -1.3159558 -2.5531235 0.34412587 3.3858125 -6.469839 -4.0357685 -2.3934236 -3.7918923 -0.78579044 2.0405958 -5.717498 0.07634039 -1.4504205 -0.09184702 2.1333065 2.2712345 -0.41050768 -1.0428245 2.1621757 1.8689911 0.7033502 1.2371663 -0.22646366 1.1853342 -5.084051 -3.5170603 1.5996059 -3.6197581 -2.830535 3.9420953 2.6846874 -1.9821827 0.7860451 3.4808283 2.216759 2.0859709 0.631249 -2.8962553 2.2735693 3.8221648 -4.5483727 1.9410522 -4.280148 -2.1686933 -0.73026246 -4.7222304 2.2286177 -7.344753 -0.8682029 -1.2046494 0.5096106 2.514134 2.7832878 0.40633455 -1.2270939 0.5438611 6.628093 6.201139 -4.4454527 1.6575953 1.9485084 -2.437842 -3.225514 -6.968092 -6.1631207 -3.1228166 2.3169637 0.24079375 -4.16051 0.18983862 -1.3974615 3.9830356 -1.5263201 1.2059008 0.4828077 4.9067826 -2.2965548 1.7713509 -2.6179135 1.6156129 -0.004867539 0.33487162 3.5993202	(S)-selisistat is a 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide that has S configuration It is the active enantiomer. It has a role as a Sir1 inhibitor. It is an enantiomer of a (R)-selisistat.
44586905	-0.34022528 4.5593367 -1.7076333 -1.5201447 -1.9221674 -8.63983 -6.8775525 1.686125 2.4171593 2.793253 8.570083 -8.222663 -3.2297912 13.6256275 7.205915 -1.3650388 9.886187 -0.33749634 -14.301982 6.1837025 -3.224749 -8.38332 -2.3000762 -4.161431 -0.8153043 0.4482563 -0.5767822 11.101382 -1.2294075 -4.087536 1.137256 -1.5158318 4.9832883 5.419186 5.459185 2.3728228 0.34263602 3.3016932 0.21665728 -3.2458324 -2.3385637 3.406955 1.4039884 -7.5558367 2.7895048 -4.1607323 6.5550323 -4.0928807 1.5300831 7.296604 6.7816653 -3.1122527 5.3646035 3.8388333 -0.16130213 4.504881 -6.4858546 -2.387205 -4.5271893 -2.146716 1.1756141 -3.608459 -4.0096364 6.2823243 -2.1770914 -2.9232032 2.1324158 4.9937267 -0.30525237 2.117061 0.3884584 -2.2411156 -3.0061247 1.6013377 -0.0641825 -4.560832 -8.021409 13.22133 8.455613 7.7556567 -0.64547753 -5.0915775 0.3246498 2.7140317 1.1854924 -2.7601185 -0.4419019 -5.592124 11.043209 -4.8779383 0.5231622 -5.5595975 -1.843579 -0.17890249 1.1873493 2.4179997 2.4554853 0.82976824 -4.095388 -1.9009124 0.05281482 -10.254776 -8.952629 -1.4677143 8.100704 4.890038 -0.48620385 -5.822797 1.5815797 0.885848 -6.366518 0.9924449 -0.194805 -1.1628656 10.669599 -6.0226407 -0.0944037 -1.3828185 5.4312778 9.411063 5.069431 1.7623115 -5.679987 -1.902598 9.572681 -10.187042 8.517021 5.10802 -7.912725 5.07376 2.4142275 3.4594548 -10.463958 5.8391166 13.752353 5.0642505 0.27111197 -3.1360152 3.5328522 11.627148 -3.3761773 -3.6317592 -1.464494 6.878261 10.365246 -5.1120543 -3.5608222 3.4972916 -7.689262 -0.7186685 6.721152 -2.0963655 -14.957655 3.0882175 -3.2237508 0.95094305 7.3981166 2.5972228 2.2970357 -9.302912 -5.5927505 0.5066631 -2.9834814 -4.8549476 7.202393 -2.8479953 14.50727 6.807773 -6.2899923 -6.050135 0.5400806 4.5475225 6.1123166 -2.981311 -0.66740566 -0.43945268 4.5728 3.8206027 -3.2964919 4.4584155 1.5287824 -1.439476 -10.273582 -2.7143378 3.7561462 -1.5528574 -6.415575 2.987064 1.8590169 0.9191148 5.554584 -0.63948977 0.8656399 0.19964421 -4.1828237 -0.32632113 5.1716466 -2.7054114 -0.7310794 0.13420105 3.1944067 -5.9709005 1.792883 6.415527 1.5451733 0.25255343 0.034237634 -3.3535001 4.532328 3.3156347 -2.0981243 4.7195854 -1.8520339 -2.6080492 4.122882 2.827607 0.6980351 4.1590223 -3.152365 -3.250429 3.4542902 -10.236677 -5.285972 -1.5171247 -5.1911535 -4.1603155 6.0505624 -2.6554377 3.7853982 -2.2774184 5.000505 8.579413 3.9050016 -0.68491226 -3.6303363 -0.83649564 -0.21379519 1.6538 -3.623753 -6.246916 -0.18176422 -6.99974 -7.8821588 0.39317352 1.3081522 -2.1890967 3.984091 -0.06436662 -4.456004 -1.5431563 2.0768287 5.5632396 3.5194483 0.8984574 -2.7356296 1.7868679 4.2229724 -6.715394 0.81901383 -6.833498 -3.238358 -5.1341815 -4.151073 5.070461 -7.125223 -1.2137815 -0.9914175 -0.033581037 2.1888099 5.089909 5.220468 -4.4807863 -0.62004215 10.53443 12.456334 -0.20950699 4.339969 4.736558 0.4127948 -1.9783306 -11.5418005 -6.5168943 -5.797911 8.0730505 4.8364797 -6.972308 -1.2746475 -0.6342314 10.262743 2.463317 0.9512523 -1.3930475 12.632924 -1.6046327 1.3198537 -7.889489 2.921666 -2.3985837 3.1738584 6.274712	Chaetoxanthone A is a bridged organic heteropentacyclic compund that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by hydroxy groups at positions 4 and 7, a methoxy group at position 9 and a methyl group at position 2 (the 2S,4R,6S stereoisomer). It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has a role as a metabolite and an antiprotozoal drug. It is a member of phenols, an organic heteropentacyclic compound, a cyclic ketone, a bridged compound and a cyclic ketal.
24843	2.0569625 2.4391463 -2.4311724 1.5955886 -0.80884546 -1.4485173 0.73011565 -0.17003575 0.96816915 2.589066 4.2952347 -3.9942403 -2.5535095 1.9198742 -0.035440832 -5.1853986 -1.6199557 -1.9745954 -3.099652 2.5558133 -4.116999 2.4270813 -1.447137 1.3374791 -0.70219904 -0.425887 -0.06523715 -0.9325308 -2.5751104 -0.20784009 -2.2769394 -1.7414109 -0.08806151 2.3051865 0.83902675 -0.30077505 -0.7595205 3.6438146 -0.50587463 3.8130407 -1.6931417 -2.6785011 -2.3974688 1.6337651 -0.016212791 1.7476119 5.087368 -6.0876613 -4.3659244 -1.2522411 2.8277771 1.4699244 4.678396 3.6538749 2.2100334 3.9824069 -1.4816407 1.0834231 -3.9858975 -1.4855548 5.8297024 -1.2291182 -0.5754837 -0.64454967 -2.2221813 1.0523311 1.8086224 5.5148783 -1.5045471 0.46653527 1.6268306 -3.611109 -2.8970335 -1.8721564 0.64582264 -3.3591518 -0.30553746 0.34945732 6.866189 4.002324 0.8152682 -3.9414098 -5.1843047 1.8548945 -1.8933122 -3.8303473 -0.11855 5.0071216 2.74521 3.0570672 -0.91685367 -1.4329048 -4.676206 0.49704957 -4.304626 3.229751 6.573257 -1.7012722 0.2798648 1.8289204 1.6706386 -1.5876832 -5.3564687 1.6654358 -0.8725084 -2.0567427 0.3305475 1.4912754 2.4924433 -2.105758 -5.7644706 2.8460088 5.1834154 -0.5101739 4.029901 1.8534851 -0.60397565 -3.8970416 -2.1500783 1.8650727 4.8391204 -2.1647618 -4.8825293 -2.3775244 -1.0215054 0.7364518 2.724077 -0.9377997 -0.28168422 1.753249 0.11891625 0.24310648 0.36314818 -0.41878623 0.5011418 -1.067404 7.5629573 -1.1650207 0.91776377 -0.2764055 -2.5863538 -0.47120324 -0.33690298 -1.0384066 3.7245028 2.3259096 -1.7769402 3.2169707 1.691177 -0.32445562 2.6490958 -3.1832452 -1.3227186 -2.3525748 -0.79004574 2.22232 3.647258 -0.44059998 -1.8560127 3.9525719 0.75155306 -0.022042513 -4.4684763 3.0127523 2.4084947 -4.157504 3.1265378 0.21889904 -2.8937602 -0.5991441 2.2045293 -0.40720147 2.894266 0.35697272 0.5371725 0.69976544 3.8398945 4.5486283 2.1338987 -1.6303498 -0.219316 3.640201 -0.6030905 -3.4023607 -0.31285673 0.7921373 -1.6894586 2.4782348 6.269389 0.11750228 3.2532363 4.865844 1.2233697 3.6334958 -3.9929118 -0.34933215 4.769011 -0.16612218 0.077575564 0.9447239 -2.3597991 -5.6372685 4.049397 5.7353387 1.0502622 1.2774506 1.3788847 2.212085 3.564517 6.765816 -3.664395 2.332707 -0.76527464 0.9328548 1.6480312 -1.0412979 -0.6629429 0.16643882 -0.9854405 -0.27762744 -1.6773548 -6.6761847 -0.6491709 3.71662 -1.0194361 -6.1811905 1.0400803 -1.6019747 3.6934555 -0.7717075 3.8095908 5.6632442 1.2285416 5.0108113 1.3949895 1.3885838 1.1170267 0.76340425 -0.17700976 0.30796427 3.1747844 -4.539537 -4.498097 1.6593148 -0.43716076 -1.2804533 3.8609645 0.5565065 -3.32803 -2.3564034 0.26662707 2.368048 2.5100873 4.5677686 -1.8792403 0.8187027 0.29488072 -3.710229 3.875981 1.1531876 2.6558838 -0.20288557 3.5219095 1.2738254 0.8301178 -2.368451 -0.12859231 0.97053975 1.9135448 3.0015984 3.357597 1.1420373 3.354767 4.60415 6.4982786 -2.550848 4.4538126 -0.6866689 -0.60196114 -0.77371275 -2.206939 -4.977947 -6.4145722 3.225271 7.2312727 -7.122669 1.1836437 -0.7791043 0.234653 0.5224959 6.930916 -6.299547 6.64998 -3.835954 -0.81871253 -5.482581 -4.328073 2.595178 7.054631 -1.7639863	Magnesium sulfate heptahydrate is a hydrate that is the heptahydrate form of magnesium sulfate. It has a role as a laxative and a cathartic. It is a magnesium salt and a hydrate. It contains a magnesium sulfate.
5605	-1.279914 8.592386 -2.7604902 -5.587281 4.9023147 -9.087555 -15.245786 3.773503 -3.652383 2.5667295 10.137548 -8.288652 1.9376537 6.5366797 2.37503 -1.3940712 3.7039344 2.5998325 -15.434623 7.060567 -7.5417533 -3.2597234 -6.0737867 -8.603797 -1.9580102 1.5684402 -3.4484415 11.12821 -3.0473433 -9.911427 0.8289374 -4.619742 5.290903 7.590382 2.5238528 5.4477997 3.9103453 4.5476832 2.2002416 -1.7704394 -6.856442 2.0410004 6.5508633 -3.3934944 -5.4449825 -6.5168405 9.732134 -6.2131796 -3.0569632 4.1446447 9.531784 -0.31672814 8.910471 4.867289 1.0485629 1.0216278 -3.5801976 -3.1762404 -6.559194 -0.05850321 -0.30548757 -4.3308163 0.7085607 9.681366 -2.6648412 2.2422533 1.2386382 0.711021 -1.1058917 3.5645688 -0.89715165 2.8580077 -2.262441 1.7482561 -2.8701072 2.2337456 -4.8413754 7.3858066 7.726333 9.199549 0.12832466 -2.2392738 2.9509552 2.680224 -2.8987408 -3.1077104 3.2851744 1.6323022 13.003244 -4.5140095 -2.8651779 -6.4568357 -0.12725824 3.208156 -0.1663136 2.7766936 -2.2312098 0.41835633 -7.083779 0.4643864 -1.3798648 -1.9904175 -7.889937 -2.5460985 3.2606804 2.283999 1.581347 -5.541382 -1.5282775 10.077201 -3.8498635 -7.678024 -4.922697 -4.096696 9.146409 -4.849433 3.3788722 4.6455417 4.6710033 7.2919245 3.7891817 -4.4649334 -7.95767 -1.5756128 11.059572 -10.314948 11.774161 8.857781 2.1253715 4.8703475 5.1751275 1.0979886 -12.255801 9.8003025 13.081591 6.0299706 -1.8742627 -2.019181 7.3860893 7.4045196 2.4042037 0.04891637 3.1824443 2.5530782 10.856235 -13.4962635 -5.2967916 9.29976 -12.006298 1.4143825 10.19225 -2.778686 -11.264905 1.9292701 0.0666508 -0.09408625 7.000091 2.7049923 4.258331 -8.895463 -5.0422444 -3.1498678 -11.4221735 -6.3393974 3.863831 -7.8860683 22.368603 8.058637 -7.5963683 -2.7961502 -1.2648681 -2.4620132 10.176264 -3.2695746 3.9656725 -7.070516 6.9879327 -1.7991842 -8.422141 0.24092728 6.35785 -0.014375091 -7.3265233 -1.6578001 9.653604 3.2304134 -8.339386 2.3879821 -3.1487062 -0.724368 15.906053 -2.181665 -1.7682287 -3.3830125 -4.100183 -2.868213 2.252151 -3.795723 1.6290427 -3.2465692 3.182107 -11.496444 2.2809122 5.8312306 0.65558887 3.0221577 1.9458859 -3.007724 8.148283 3.5667105 -2.9836938 7.197478 4.9861026 1.56317 5.6123614 5.010865 -4.662861 2.0189824 -1.0876482 -1.2255969 7.5796385 -14.95224 -11.362101 -2.4980378 -10.688936 1.657326 4.4050603 -7.2872086 2.7790413 -3.5536397 3.2791724 10.477372 3.5992444 -2.2509582 -2.8571146 3.2767224 3.0124269 3.75887 -2.949633 0.3052966 2.6437054 -8.149889 -5.865599 1.8799051 -1.1054401 -4.2475395 9.54758 -0.9512255 -9.345768 0.3455002 7.3303638 7.8851233 7.4224076 -3.2426598 -6.284822 0.52615273 5.8651037 -6.463038 -2.5856225 -7.5123 -1.6048148 -0.26986563 -6.6849804 4.2084656 -6.2017927 -4.2236276 -2.110933 0.95728695 4.843838 5.495035 3.0943246 -4.3093796 4.3375893 10.591133 19.613808 -6.4467406 4.008342 5.8696938 -4.111223 1.2786008 -9.588587 -11.492297 -5.463387 10.175684 4.88671 -0.68201303 1.9318047 -6.605938 5.342415 -1.4434764 7.171971 4.036307 11.121479 -6.5993 6.117378 -6.893226 2.1981246 2.0648227 0.92728215 4.3772483	Ethyl [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate is a carbamate ester that is the ethyl ester of [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamic acid. It is a member of triazoles, a dichlorobenzene, a dioxolane, a cyclic ketal, an aryl sulfide and a carbamate ester.
56927719	4.0995135 11.751511 -1.6562876 0.20153877 1.6026886 -15.926598 1.2804419 8.159382 12.473829 4.273824 5.8884463 -7.7684975 -6.2076707 16.03752 3.1786351 -3.5676696 6.4457603 -2.9315097 -26.333447 11.688548 -8.722327 -15.614027 -12.472549 -3.1527407 -9.721443 1.9279548 -1.8928531 10.629239 -1.4405483 -11.237039 0.89035726 -1.6248096 1.5575582 10.612437 18.3999 2.0267255 -0.06011936 12.24205 -4.8833404 -4.6087847 -9.412831 4.7278914 0.36239654 -6.868782 -8.14662 0.81333816 3.5968187 1.6202084 1.783447 8.659327 12.177434 -8.287216 10.033467 2.9756122 12.329832 -4.144915 -5.238284 -0.67045224 -10.276964 -2.963121 3.436424 -2.9191504 3.1302018 9.944911 -4.6914697 0.32212064 3.0573 5.120709 3.8396554 -5.535814 1.4182017 4.4279256 -13.301841 4.3753 0.26063165 -2.8414557 -16.226833 9.614544 5.1839094 6.417188 -6.980228 -8.828643 0.39590627 4.051827 -2.0572534 -2.8314097 13.105347 2.6798556 8.8274555 -6.903085 -3.710259 1.9117067 2.419629 -0.069877 -7.5289073 1.7815604 9.48444 0.41953212 5.6058598 -3.0988078 7.1933784 -1.0262073 -13.692101 -0.64870983 7.147298 1.9943235 1.9071561 -5.709703 0.7637658 9.766887 -11.031431 -0.48953602 -0.3400466 -2.2732778 16.424915 -3.5348046 -0.003998637 -0.32212728 9.886437 6.5420704 11.957386 1.0676426 -17.22113 -1.7258017 7.9458904 -20.4788 18.78626 7.6593275 -5.1929035 12.704155 5.516256 1.1935574 -16.725594 14.0558815 21.900953 3.3607035 14.076911 1.4761828 14.442635 16.18265 -1.6588762 -3.433575 -0.871177 4.8937063 19.506954 -4.2625356 -3.3218508 19.945759 -14.622568 1.1732783 10.09201 4.16677 -20.672842 -1.3764398 -1.4280509 3.609213 16.362265 11.401465 13.074041 -7.4957495 -12.086357 2.2750075 -17.518856 -1.5176132 4.6807446 -8.025783 22.6665 9.465569 -13.729459 -2.2919147 9.121814 11.181927 8.1806135 -3.6038625 -2.7671807 -3.8917587 14.096654 9.410381 5.0190682 3.1466994 -7.4087725 3.4254837 -6.6525593 -2.612199 2.2344675 -6.6597037 -0.24000177 -2.8508332 2.4934843 -2.6375394 7.3622737 8.056627 1.0605807 3.1423228 -3.3316312 5.202426 1.9370191 -3.494756 -3.8072655 3.5203888 -3.399994 -6.1459723 7.1945715 12.290084 8.143012 3.952594 -0.61639035 -2.438415 4.3985925 9.043257 3.2535172 -0.43237194 -5.269107 0.5589697 -4.794646 6.011829 2.3894858 5.864167 4.1326637 -4.2595754 -4.5886126 -8.678193 -3.2463012 5.1438847 -6.591346 -12.064272 -7.2549357 -4.0885744 3.1772351 -2.2679195 2.1037638 5.619073 2.5562813 1.7860258 -4.0573063 -1.3841991 11.256325 -3.0978136 -7.1532598 -5.661192 1.1629226 -5.272244 -4.545285 -3.334025 6.786655 -0.61439246 3.0554419 -1.902838 -0.69635725 -3.604712 6.3502183 5.456828 -0.16654424 5.0458813 3.706986 9.217479 1.0182253 -14.755133 -4.446891 1.1188802 -3.5736225 -1.2772787 -3.2944195 -2.2661388 1.0686667 -3.406889 2.9132493 0.43551594 5.5587664 -0.66096103 2.3599463 0.06408758 4.7452807 -3.0372198 14.522379 6.614752 2.0466824 -8.25156 1.8814969 2.4943957 1.0685478 -9.330942 -5.618027 1.7755879 6.3440676 -11.493018 -4.328532 -6.200179 9.649504 1.3771142 1.1698287 -5.9585233 17.512892 -7.1863146 1.658174 -13.094267 -5.1407285 2.084692 4.5555773 6.859536	DTDP-alpha-D-mycaminose(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-alpha-D-mycaminose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-alpha-D-mycaminose.
70698332	-9.922992 22.029354 11.621937 -5.238699 -2.608478 -59.180943 6.4038286 -1.3510222 32.49461 14.405246 2.7823994 -14.653154 -26.50571 13.855928 13.518822 -6.9301243 16.629885 -26.174623 -68.51696 34.900845 -18.273514 -48.550186 -35.142296 -16.771507 -23.350706 6.857105 12.046932 20.712147 3.5100596 -20.73044 9.077425 -10.820379 6.8374696 28.061241 47.591934 3.7502446 -16.530334 31.986261 5.706802 1.7682933 -31.636662 15.172889 -2.0256138 1.6510307 -11.072039 -0.4023114 -3.307369 23.598904 -7.648646 61.372192 24.666027 -9.21151 30.489338 9.175135 43.56087 1.4809029 -8.865102 33.78917 -11.046165 -9.023266 16.80005 -23.049416 6.416483 21.123245 -21.144238 -0.123562306 18.430422 10.551088 -0.7977576 -20.061834 2.3857234 14.449667 -35.33625 10.297405 -1.7674916 -18.563744 -50.499054 31.817354 0.8052014 9.211803 -31.626373 -23.197325 -16.64431 10.694239 19.7736 -11.26595 25.93633 9.773837 27.818007 -7.2715874 -3.2321439 -0.3801419 -1.4144654 14.893514 -6.7911057 -8.321579 26.030216 6.786519 -3.9161642 -11.772686 31.10433 -3.493214 -42.39162 -5.3953085 25.002737 9.269979 -9.370078 4.8590665 4.0217648 19.541252 -22.871305 15.422899 7.29307 -5.0530133 44.38995 -28.682653 -13.649358 18.760963 30.592419 25.379995 24.530855 11.686232 -34.00279 -10.948122 24.054646 -55.356934 48.665 28.649038 -35.411167 25.271791 1.1484537 17.329535 -44.01586 51.85699 63.472904 9.760742 11.671014 -9.840124 54.96671 40.356213 -23.997814 -2.5642195 9.690929 17.053196 65.510124 -30.621447 -22.388687 49.98848 -35.836796 5.313739 20.458975 14.775972 -32.244675 13.499497 4.9840026 15.118505 56.36894 32.694885 60.32206 -13.629176 -56.47419 -0.58592546 -29.002514 -2.7261143 15.938195 -9.410943 82.09364 22.785484 -36.853207 1.5941769 22.743649 33.277355 27.308994 -7.388518 -11.654573 0.72286487 47.54631 44.700264 -12.3733425 -9.497826 -29.935751 4.443506 -31.075151 5.537559 4.8196845 -7.4368644 5.7530475 -20.479172 14.116864 -0.48295918 22.858953 17.19786 9.751232 16.797575 3.7144551 22.186646 10.664637 4.389641 8.3901205 6.656081 0.7014257 -3.0299513 17.014166 40.53841 16.196682 -3.807342 -1.9567237 0.2216782 -0.0037722941 23.217525 8.802701 -7.9992886 -20.854267 -10.203201 -11.743534 25.470753 -9.840391 -1.9867531 17.36525 -14.746601 -4.735254 2.2672184 -5.8488693 31.354647 -18.138582 -25.953741 -28.121105 15.470351 8.282949 19.905642 0.13593696 8.814896 4.668487 1.8693333 -2.9143205 3.233641 28.966873 -1.6711373 -44.37304 -21.965717 -5.543464 -0.69867134 -0.81344754 -9.665182 25.184032 4.3960595 3.1980126 -19.468369 -10.92821 -4.345404 14.290103 10.58323 -17.916407 17.636158 16.291046 21.531889 2.8400636 -41.496113 -16.986929 10.654141 -19.008858 -22.12236 7.33581 -4.482857 6.2155027 -11.7807 21.05518 18.461035 33.617718 -11.263425 4.756459 2.6713026 2.0456672 5.1656756 46.171967 41.269703 -7.671378 -20.136787 20.491999 19.768679 -2.108635 -3.9072628 8.973402 2.6251872 30.70995 -26.96126 -17.705597 -7.891556 36.536606 8.373657 21.61216 -22.805262 54.780617 -8.207102 10.686909 -50.729126 -9.655889 -11.386282 27.612392 14.309374	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino heptasaccharide comprising alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected via (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) linkages. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
10456782	2.7974446 6.671512 3.640605 -9.584517 1.531107 -7.162085 -4.5305448 6.863656 -6.3222117 3.9328485 7.906034 -9.863238 1.4937134 -5.1089797 -3.1074483 -5.2471933 -0.7111235 6.8786764 -12.124412 -0.63046634 -6.7649603 -3.838543 1.4344829 -15.185498 -2.6075456 7.5649877 0.31267628 9.986907 -7.548866 -7.639193 1.6884923 -7.344064 -2.5656133 7.046471 8.482251 6.749164 -6.493943 17.305113 -1.4484282 9.202298 -4.143072 -9.791395 -0.9835564 -4.9533353 -12.742553 -0.95604557 -3.372802 5.7208376 -1.2208018 9.625194 9.493332 4.83846 6.7534137 6.772628 6.2291303 -8.397595 2.9477262 -2.1692438 -0.7088072 -3.5279396 -2.932899 -13.551137 2.0583405 15.733032 6.3439264 1.4932853 0.35147685 -1.9244158 5.903516 -0.9977867 -0.9922569 -0.7879913 -6.784415 7.4407334 -3.592333 -0.2573126 -2.7982674 8.100334 1.6573974 2.6738503 -8.693714 -2.656362 -0.39478463 8.544298 3.7874475 -0.098630086 5.160251 5.6942034 15.891752 -7.9121933 3.776743 7.490284 6.057147 -0.42267805 1.070715 -0.8863301 3.7719033 -0.51325476 7.4069376 7.937447 7.072491 4.9979625 -6.449156 -1.4240422 -12.178421 5.65576 2.308495 0.8755039 3.0845256 11.765691 -5.1778464 5.5552316 -10.064227 -2.2639177 1.7295183 0.09967655 -2.6572068 5.19047 7.6064596 10.236823 13.862342 4.0964155 -8.643392 -2.0106864 4.92596 -18.12161 10.062041 14.022476 3.0432987 8.649048 14.145064 -7.4305644 -6.0436773 7.217996 10.2515745 -1.7648668 4.7992573 4.8097906 17.849741 1.1265296 -9.353823 1.0651785 -0.6304567 5.737406 14.904721 -19.546291 -6.0733647 13.854005 -10.108827 2.9871545 4.427068 1.0745207 -9.136768 3.2758412 -6.44093 4.6236925 9.033358 13.863943 19.885939 -2.0455627 -14.317032 1.9299018 -7.6337876 -9.812067 9.010341 0.4658376 9.995705 11.458027 -7.6955733 10.129577 6.8664627 11.573863 -2.0974603 1.9843682 -3.8379672 -0.9804826 18.142632 7.973745 -15.76018 -16.49981 1.9263198 1.113396 -6.923094 3.0110817 8.803171 5.39977 -2.5764158 2.1989455 6.4630575 10.717818 3.2730234 17.035288 -2.4714315 -0.17393698 -0.8092664 0.32167736 2.9961414 9.447015 5.8214 2.3847117 -9.218888 -1.5819267 4.630355 6.219631 2.3653672 -8.533668 1.36235 1.1898993 -0.1573999 3.194957 -6.1049376 -1.5959727 6.5394535 -11.219539 -0.027893953 0.087808624 -9.057375 -3.0255027 12.564554 -3.733277 -4.351772 8.100179 -7.699244 7.7520704 -23.075228 3.2360218 -6.3346095 2.1132207 -8.783198 8.0546465 2.1015704 3.2903035 -7.5389514 -7.979408 1.9809729 2.1171174 15.839999 0.5559007 -6.88613 1.0696077 -0.74314594 -2.967145 4.666527 -3.2082849 4.6246796 2.9889452 3.4154768 -2.670422 -4.952369 9.076465 8.028254 -1.1204331 -2.610455 0.36325824 2.8813734 -4.1136413 7.894081 -9.603849 -7.7153625 -4.7936616 2.6272113 -8.013294 0.33790994 -5.835927 8.291542 -0.41702133 -0.22900562 -7.4245577 9.690792 -4.8416934 -6.1090136 -4.7939963 2.8901577 3.8182707 2.9455602 14.981315 -5.785789 -6.976827 9.069632 -4.399894 -6.6128044 -1.1464189 -3.7846928 -2.7936177 11.416867 5.39662 2.8725328 -3.6294649 8.237932 6.050287 11.901721 3.2293015 9.651626 -1.3225461 5.417342 -11.278334 6.250056 -1.3209777 5.5627832 7.598966	2,3-didodecanoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as lauroyl (dodecanoyl). It is a 2,3-diacyl-sn-glycerol and a didodecanoylglycerol.
10258888	0.71571493 10.075731 -4.2089767 -7.460286 -6.324588 -16.221943 -7.1709337 0.82758456 4.6943936 4.792047 9.59588 -8.727884 -0.28442734 17.285439 6.967505 -2.2178195 14.558176 1.4152417 -24.131067 6.202763 -1.0385501 -19.615906 -6.2428937 -4.9366646 -2.6583204 -3.7779691 0.80318844 19.435366 -2.4263618 -8.271124 1.1755247 -3.9545202 3.1223197 7.626562 11.332238 3.928127 -1.2099683 7.7838497 -0.5223963 -5.1715784 -2.407473 7.0022554 5.4603143 -15.719727 0.07160081 -8.961095 7.0737433 -2.283862 2.1710978 12.677137 12.181434 -3.9950447 7.3348618 6.6320734 0.35923266 7.1717973 -11.9084015 -2.030022 -5.246315 -2.7329206 0.89652085 -5.109361 -5.271151 10.642065 -5.6994357 0.8875257 7.3566256 7.085814 -2.1136003 6.3640065 1.7732625 2.1677501 -7.4517946 0.70477283 0.35058606 -7.858019 -15.551686 19.60217 11.911227 14.648636 -4.7988086 -6.2849417 -0.84165084 6.911127 1.6148689 -5.665431 3.8629882 -9.24734 20.445034 -8.287796 -1.0522279 -6.1698875 -4.1702733 0.5758246 -2.0374553 5.4556756 5.5567865 4.5699296 -6.270194 -3.0424404 4.6632233 -16.782717 -17.390104 -4.205336 11.011076 6.3613377 -3.4480314 -9.408349 -0.06518553 3.5182278 -8.719324 -1.4457488 -2.2382214 -4.4595227 17.788301 -8.380033 1.5446284 -1.1800202 7.8737197 15.025933 5.087431 1.8871868 -7.954181 -2.545119 14.219181 -17.432837 16.17983 9.629289 -7.187625 11.304105 6.864001 3.2266598 -18.919817 7.4801683 25.822733 10.043104 1.0351127 -1.4596667 14.219145 19.770456 -6.994031 -2.6291618 -5.18149 7.9752216 13.881295 -15.408232 -9.42776 5.30097 -14.661503 -0.98287845 8.726255 -2.9442415 -27.051233 7.219773 -1.653646 -1.1067175 13.932697 6.115116 4.397667 -13.336025 -9.832416 5.1464944 -3.513527 -8.604539 4.80191 -4.2815366 24.997976 11.087734 -12.855752 -8.255571 1.7765057 13.358057 8.333811 -0.090035245 -5.7028084 -4.684905 8.387204 8.9667 -6.627882 5.3872023 1.3515979 -3.4541712 -19.995867 -5.232236 2.9222565 -5.278698 -12.325826 8.38172 0.9321031 1.9807752 8.8694935 6.313247 3.7934837 0.54235363 -3.8765123 -2.8416455 15.688627 -2.7572496 -0.46608698 3.0963042 1.9533098 -14.206712 5.308698 13.799328 3.4768987 1.5645651 3.2911801 -3.5341125 9.702232 4.9960995 -0.17957017 7.9068336 -0.7624762 -9.177731 5.227013 4.3801646 -0.17574352 4.4856863 1.7063627 -0.46531123 2.857605 -10.655038 -6.925198 3.2949307 -8.929356 -5.403227 4.926993 -1.0043862 5.81006 -2.2004004 9.453505 10.369049 6.2668185 -3.8853426 -4.0352945 1.1671323 -0.3823229 -0.42709517 -6.111086 -11.709026 -3.2220562 -6.947086 -12.854481 0.8914883 3.361707 -6.7562447 3.4314296 0.7542095 -3.016463 -5.219136 5.3285275 8.957876 -1.6717458 2.3565083 -1.551944 0.20090863 5.787709 -9.57012 2.0474842 -4.0623984 -5.3441563 -11.004322 -7.4081635 2.1598618 -9.92811 0.10883139 2.1942158 2.8236961 4.3711104 0.878805 5.9007745 -5.53222 -0.80686843 20.441143 12.933956 -0.17378365 3.870382 6.123536 1.1232803 -2.5836568 -22.33344 -9.551039 -8.333167 11.277443 7.9796596 -12.7653675 -1.8688954 -1.6543053 17.98315 6.0988884 3.502636 -1.1172534 19.901007 -0.09916707 -1.2851102 -19.938324 6.8590984 -4.910157 7.080536 13.0834675	Dicerandrol A is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetoxy groups at C-5 and C-5', hydroxy groups at C-1, C-1', C-8 and C-8', hydroxymethyl groups at C-10a and C-10a', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a member of xanthones, a biaryl, an acetate ester, a polyphenol and a primary alcohol.
91828280	7.382675 22.873215 4.997972 -11.499447 9.668651 -27.968204 -3.8368247 19.867105 1.2239367 15.009815 17.649862 -21.401834 -1.2683691 5.658951 4.0316243 -10.562819 4.84355 3.5673416 -39.51156 13.563402 -24.25243 -20.669937 -17.974068 -26.880642 -17.674423 13.269751 4.6431565 23.456161 -11.676422 -17.175436 1.4340764 -3.7100987 2.4503534 20.10827 23.630043 12.394858 -0.94601023 30.241505 -2.4106684 8.938401 -14.81218 -6.4443107 -5.8109245 -8.815852 -27.115683 -0.7567047 4.522198 3.214497 -2.127681 16.204924 24.946737 3.2089372 16.154697 14.874975 21.763334 -11.5247755 4.810237 -1.3547285 -7.124997 -15.742703 2.8814268 -21.842674 13.305423 26.777761 0.85668546 -0.81744504 4.659735 0.35254607 6.9769807 2.8225276 -0.07477887 5.4798307 -23.90781 15.230279 -2.3416681 3.728405 -17.312304 14.022039 6.3668666 7.391122 -14.796143 -10.684547 0.09053263 14.567084 4.0219455 -4.008469 16.170473 8.896013 26.177279 -14.498163 -2.2506442 3.8047543 11.518143 2.3595114 -4.772175 -1.3265661 14.592104 -3.1459367 10.427633 9.952903 14.935866 13.462485 -15.885569 -2.8690054 -7.630653 2.1254961 2.4740696 3.108575 9.920195 29.279837 -21.579731 1.0532877 -18.16766 -3.6667776 15.102951 -4.4695697 -3.8715277 5.602317 18.06853 20.932367 25.994982 2.955196 -32.023506 -1.1124462 13.277771 -31.741419 33.35657 23.38678 -3.5239139 24.453396 22.713882 -4.9393897 -20.738401 22.611107 31.731915 -2.9773774 11.396214 3.2147353 37.407825 14.245192 -8.140667 -4.660199 4.657865 20.497742 36.219814 -34.256493 -10.982812 34.45764 -30.008917 5.70373 19.277136 -0.096781574 -28.502234 7.0799456 -12.796883 9.384852 25.149342 29.364536 35.07123 -11.727759 -21.005896 2.5425885 -27.00709 -15.8315525 14.755853 -9.43103 35.19928 18.749786 -18.383839 3.8461955 9.659963 19.27315 11.261669 -6.1017823 -0.8424897 -6.6615944 35.377636 13.388739 -13.376212 -16.000261 2.455143 -1.7069964 -10.663698 -0.77223754 21.624239 5.9737587 -3.7129269 -3.8708596 8.393153 6.441204 17.442913 22.041334 -0.07417564 -5.047648 -5.504208 9.248754 2.7411299 2.3737862 1.8773469 -0.82139355 -13.642947 -11.490526 15.076738 18.329853 5.0096793 -4.15404 2.9036353 -3.6415758 11.927693 13.722144 1.6451244 3.7681353 5.0096025 -3.9642901 0.43751186 11.233695 -12.427927 7.304265 19.517876 -5.55072 -6.807296 -3.9335394 -11.180283 12.066031 -32.00896 -8.454157 -10.55241 2.4029825 -4.2187877 5.2751412 -0.76672566 14.140161 -11.80748 -8.903969 0.14033997 1.9532753 26.98481 -2.866942 -7.121758 -3.8493412 5.0323963 -2.921711 1.9352055 -7.4704285 16.038128 1.4532479 3.1262822 -11.775458 -7.5504236 4.6445937 19.151482 7.286081 4.0396256 3.4760249 -2.260622 5.6135983 9.31866 -26.982195 -11.391579 -5.502235 -2.2655327 -14.144878 -4.4204135 -6.489648 11.398202 -3.8493102 9.194727 -3.9036376 15.460373 -8.980373 -4.272392 2.0424387 12.60065 -0.76185215 22.707136 14.9507675 -7.7071147 -17.517546 6.447691 -1.9275036 -3.1087053 -7.8362956 -10.14278 -1.2670825 19.64076 -6.743126 1.341071 -6.3620014 13.970759 -1.3040243 20.24963 -2.33507 19.823452 -6.3828006 4.9134 -24.942503 2.745754 7.7076974 10.314817 12.06543	(3S)-3-hydroxydocosanoyl-CoA is a 3-hydroxydocosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-hydroxydocosanoic acid. It is a 3-hydroxydocosanoyl-CoA and a long-chain (3S)-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxydocosanoyl-CoA(4-).
70678861	0.32737678 8.471431 1.9015816 -3.411268 3.864047 -14.35551 -5.5768657 6.628206 4.9749475 5.9764843 4.4806833 -11.895162 -3.3973126 7.574476 2.9881063 -3.2294 0.12120646 -3.5639753 -17.094007 5.906496 -9.5086 -7.4614854 -13.093649 -6.9338536 -6.059988 4.215116 -1.260011 6.276621 0.101050586 -9.482726 1.5522208 -0.08431041 3.2007008 5.0440884 11.290515 0.119148634 -1.847254 8.161752 4.1172547 0.5867044 -6.3878617 -1.262558 -0.6962903 0.6351142 -7.462881 -0.48238826 1.327881 2.10756 -0.98848903 7.2256937 8.224505 -2.391064 5.150338 4.965226 7.806697 -2.7303367 0.7548902 -1.9056114 -3.2525766 -4.284041 -1.4352905 -5.696473 3.8605793 4.5876102 -5.955861 1.3325144 1.4357637 2.9890695 -1.943625 1.9438959 0.57458377 1.1165019 -7.544326 -0.0031474382 -3.740793 0.69867295 -7.1963162 6.0201364 0.8922596 3.8018098 -4.6780777 -4.5656266 0.9145978 5.8340816 1.3105195 -0.8331439 5.3979363 3.4359217 3.8333821 -5.5094986 -2.5845876 -1.8426514 1.1917077 -0.21405996 -2.9897294 -1.961896 2.62694 -0.98586696 -1.8818321 -0.6393153 2.1472552 1.8980672 -6.9035373 0.78578 2.9844127 -1.3714002 4.2102757 0.7237713 0.8769767 6.481215 -5.2638416 0.030700684 -3.8416345 -3.1335528 8.869677 -4.480531 1.8343087 2.0363405 11.652543 7.755657 8.626246 -1.2687734 -13.0397835 -0.9264711 6.593269 -8.658245 16.417862 6.1082544 -3.6508002 5.245198 4.9336367 2.2003224 -7.8799357 10.289585 14.927238 2.6875863 1.434088 -1.915915 12.547113 8.230006 1.2304504 -1.6349623 5.4702706 8.605872 13.689744 -5.682906 -4.4015985 12.588591 -11.639173 1.1669409 8.234071 0.24205782 -12.709679 0.55092967 -2.8988352 1.5521857 10.574256 7.192683 9.737121 -5.5998497 -6.8012486 -0.16765396 -8.562493 -6.437836 2.6810646 -9.189913 18.345648 6.1904283 -3.4721093 -0.51446354 0.6006903 -0.7943683 7.9427967 -4.5544343 3.4307117 -2.144165 6.842768 0.86660415 0.67729175 -1.4965606 0.5702244 -0.9524233 -1.987653 -4.6224437 8.464095 -1.0586504 -2.779588 -3.862972 1.4121108 -1.945742 12.139884 1.9036318 -1.1825978 -1.7852732 -5.808941 2.9502795 -3.760684 -2.6870816 1.4965708 -3.0339365 -0.24409217 -4.57002 4.613913 7.90262 1.6725519 0.8611351 2.8702059 -5.479381 6.5074983 4.7801943 0.7165453 3.3927524 -0.01882944 5.951711 0.87481284 8.300377 0.18985096 4.108798 1.6479886 -2.9362683 -0.103670925 -10.570211 -5.1316547 3.0534203 -10.050063 -5.5687256 -2.3368354 -4.865837 0.87268937 -2.3175607 -0.6535624 6.2201214 -1.7965225 -1.8243893 -0.1679709 2.0980852 8.886038 -0.6053401 -0.5086906 -2.44763 2.549193 -5.7018785 -4.5674047 -0.95283604 4.2306404 -1.2207164 2.068099 -4.5170054 -3.5787277 -3.1779482 7.244423 4.9927464 2.1536129 1.5228801 0.30183432 6.348968 2.592618 -14.024309 -3.463942 -2.8966842 -2.9383023 -4.6988897 -0.91970015 2.8277547 1.0053369 -0.8265332 3.617617 3.386235 4.2180643 0.73059493 -1.0007694 2.9453 7.129119 3.8368611 14.039533 1.1399325 4.2231402 -3.706391 -1.5172038 -0.11121482 -0.14718357 -5.059715 -0.5909094 -0.032307584 5.732793 -6.240306 -1.1148187 -4.351059 4.322464 -3.2644606 8.475735 1.0309278 8.355682 -4.194369 1.3152593 -8.715519 -0.007380545 1.3958952 1.4096731 1.5384555	S-adenosyl-L-homocysteinate is a L-alpha-amino acid anion obtained by deprotonation of S-adenosyl-L-homocysteine. It has a role as a fundamental metabolite. It is a conjugate base of a S-adenosyl-L-homocysteine.
10699688	4.949402 5.5396557 -5.2888327 -4.8207803 -10.441617 -6.362418 -7.5671215 3.0442655 3.752152 11.249577 11.867278 -8.462418 2.020597 20.530546 6.9239297 -5.0737696 23.022377 -2.2323499 -24.501257 4.546078 -3.0863023 -20.259863 -7.477842 -5.225515 -10.551226 -2.2444713 2.663492 24.408472 -2.5655513 -10.503442 0.8301976 -2.4850194 1.7947669 12.955894 16.40055 4.1225348 2.9922812 9.665181 -3.5171845 -3.3023994 -2.0834036 2.4197288 10.164987 -14.071081 -1.6782883 -7.508166 4.3936677 -4.5734644 1.5776488 11.259162 12.783601 -6.932091 13.097752 7.1887918 5.870254 13.1693945 -9.49472 1.5141555 -3.0045478 -3.608372 9.214414 -9.785835 -6.287984 19.35597 -4.5626082 -2.6436853 10.023473 8.943402 5.905001 -0.008633018 -1.9921356 1.6582913 -13.385824 0.37036538 2.5226662 -6.1235523 -11.737199 16.716236 12.923246 10.999737 -5.8960123 -1.7389321 1.9175944 11.618313 2.8869293 -7.1759205 3.0301912 -7.4554443 18.407646 -7.029005 1.024679 -0.0118558705 0.7189796 2.073659 -3.077786 6.65066 5.7897873 6.3783064 -4.5627265 -3.8056114 5.989956 -16.860142 -13.903332 -1.5524951 8.534656 8.223143 -3.9607437 -9.170069 -0.89544666 7.874596 -9.427963 2.5258782 -4.3524456 -5.80048 8.054615 -7.238994 -1.7138159 -2.0567036 10.634944 16.29043 7.523355 1.605773 -2.0802128 -4.3502026 12.134634 -21.522083 16.93891 5.024517 -7.5758677 14.597953 6.1150985 -1.1233976 -18.73543 8.649925 21.098045 7.8469543 3.3774724 4.4137936 16.423414 17.692926 -9.7188 -3.6411805 -4.908096 8.478189 12.264473 -17.493721 -9.6414585 7.4686465 -16.364435 -1.6183203 -2.5193245 -4.656606 -23.920998 9.478094 3.9531968 -3.3648179 9.890295 9.804302 10.263699 -10.600578 -11.319129 7.0610743 -5.0297155 -8.970947 -4.0884514 -0.04685358 18.740202 13.714383 -14.678427 -8.583993 2.118635 14.407455 4.332258 -1.0246147 -5.8469577 -7.429539 7.511729 11.799207 -2.5889401 4.5441732 1.08518 1.7855098 -14.130966 -3.676163 6.800397 -4.019164 -16.868664 6.2307243 4.8937116 3.494151 8.233641 7.478731 2.2793913 -3.4135723 5.068242 0.87634104 12.040728 -5.4299626 3.825147 6.461929 1.5345613 -5.5605617 5.1903377 13.060472 -2.562479 -0.18263681 5.854228 -7.6906433 6.8880405 5.170141 -0.84460795 7.086977 -2.7917752 -11.834746 5.80684 3.579048 0.25146466 0.23201 3.3394878 0.8289037 4.871418 -7.8082404 -8.301965 4.411038 -11.373114 -7.16868 -0.56601554 -0.4620658 5.2134867 2.2077541 7.308728 8.292924 7.8635964 -6.4555273 0.7324967 1.6987783 5.0393386 -2.2838373 -6.445604 -15.095513 -3.5537364 -1.2418486 -7.3519473 -1.350963 -3.0514314 -3.5939453 1.7799715 1.9144636 -7.865925 -6.221524 3.6622736 9.431373 -0.55795693 2.9952075 -0.5280322 4.2229347 9.225461 -9.64326 1.764704 -2.938989 -7.6278496 -4.1493816 -9.766659 -3.2481573 -10.602487 -2.4761286 4.956527 1.0037053 6.1233897 0.046050996 2.425163 -7.5869493 -0.23146623 16.342173 11.454645 -3.0054398 1.3637798 11.157304 0.66236377 -6.828163 -24.64476 -3.1050622 -7.717248 8.289992 5.7633476 -10.45326 -12.250325 -0.5485073 16.981033 9.562565 7.0541534 -0.82547235 23.085636 1.891885 -3.870182 -18.284138 7.8382664 -0.00792706 3.7658198 10.7433195	Gaudichaudiic acid F is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heteroheptacyclic compound, an oxo monocarboxylic acid, a cyclic ether, a cyclic ketone, a bridged compound and an alpha,beta-unsaturated monocarboxylic acid.
122083	-0.33841524 2.8204298 -0.8167787 -3.577557 3.2640545 -3.7435203 -1.2824626 4.6181264 -3.012884 2.0803907 2.0408785 -6.0364776 -0.026772391 -2.3558064 -2.2159755 -2.2585535 -1.5186801 0.4749316 -6.9971848 1.8071436 -4.596654 -4.1231503 -3.1303747 -7.4573154 -0.99659437 5.0241675 0.94523865 2.8792708 -3.2355661 -4.2915187 0.21223797 -2.2335978 1.0358615 4.2833557 2.534979 3.415473 -3.1710913 6.8596196 -0.7978573 5.3638325 -2.423847 -3.53394 -1.2950859 -0.38385177 -6.7537775 0.6463373 -1.3733965 2.097073 -1.8432941 4.4190197 1.9080789 1.9406247 1.1272627 2.8377671 2.2509723 -2.7274277 2.738358 0.12006262 0.40795225 -3.510172 -1.4244461 -3.4563518 4.789275 5.524693 -0.070895284 1.0425386 1.51592 1.4465549 -0.6994995 0.86461115 1.1048001 1.4735633 -3.6284657 1.9222541 -1.700843 -0.43666327 -0.9700851 2.3946877 1.3864719 3.2259955 -5.5499334 -2.422417 -1.2289561 4.326492 1.9401846 -1.6551213 0.58772135 2.5838838 6.519077 -1.7682558 -0.48792404 2.4572382 0.6618008 1.7569913 -0.7566843 -0.09354097 0.08299671 -1.5566136 0.5618725 4.4343348 2.6956198 3.4464238 -2.5600166 -0.99390686 -2.4972916 0.52262866 0.72969055 1.1668593 1.2448983 4.238513 -3.40259 0.2553009 -4.6870437 -0.5103436 1.8543472 -2.1048427 0.90878785 1.7248588 1.7778088 5.9774437 3.782313 1.7591432 -5.8514414 -0.2602688 0.4935857 -5.432908 4.503128 4.9831967 -0.24729615 2.7299814 7.1891165 -2.334367 -1.6593288 3.242593 4.4131403 -1.5458591 -0.37835944 1.1428274 9.112128 0.18000892 -2.129528 0.21700221 1.557251 4.2792025 6.3629484 -7.9094853 -4.2983856 7.0342784 -5.8353457 1.8315005 3.1308935 0.04581067 -2.1215754 2.3815908 -2.7684443 2.411152 6.7869844 4.88104 5.926062 -1.0817372 -4.759329 -0.16559586 -3.6729476 -4.3792944 4.0133905 -2.4522078 5.5220137 4.039096 -2.2729495 1.5921615 0.10663575 3.0511136 0.5944665 -0.8242901 -0.3206951 -1.6167929 9.019385 3.9689262 -8.536377 -8.95959 3.1340141 -1.4670012 -3.72368 -0.18822233 5.912073 4.4773536 -0.1732055 -1.3224638 3.655957 3.6807222 4.180306 6.1401243 -0.7181052 -1.7163582 -2.6369758 2.1326866 0.12748007 3.5377896 2.6523879 -1.4944761 -4.9509444 -2.5733316 2.3271568 2.678442 0.45700294 -3.206411 1.1008635 0.963823 1.2064681 1.4459522 -0.93737817 0.98438835 1.5151296 -3.6352596 1.445053 0.74501914 -4.657331 -1.0483009 3.6808338 -0.76988524 -1.2095072 3.0788875 -3.042969 3.6537786 -9.333176 -0.1947197 -4.247896 0.8816851 -3.304174 3.7227213 -1.728189 2.4241767 -4.6600323 -2.5841904 0.9243769 1.6994349 5.2993507 0.37777328 -0.20412415 0.17938921 0.39436767 -0.14017628 1.2710353 0.28860092 2.2638152 -0.98701584 1.1525949 -2.2124124 -2.054055 2.973796 5.3402934 0.63734084 -0.70393527 2.244859 -1.7934426 -1.2633336 4.102449 -6.220947 -1.0491234 -1.3605762 1.1836491 -4.4324136 -0.6269368 -1.7184588 3.695665 -0.08713384 4.242244 -0.33229107 4.88646 -2.2688646 -3.2616403 0.395369 2.7078626 1.5602269 3.4740553 2.5120635 -2.0260534 -2.538264 1.315202 -1.5247538 -3.3475225 -2.9158065 -1.0238259 -1.2638113 6.5363493 -0.9735551 1.2568542 1.3465772 3.276933 0.1444928 6.7013044 -0.97464776 3.2523696 -0.6251347 0.5835112 -5.660233 2.5101879 0.54355115 2.8063078 3.2274163	Deoxyhypusine is an L-lysine derivative in which the N(6) of the lysine is substituted with a 4-aminobutyl group. It has a role as a human metabolite. It is a non-proteinogenic L-alpha-amino acid and a L-lysine derivative. It derives from a hypusine.
56925919	0.018464535 -0.4011082 -1.2940514 -1.2440006 -3.7127233 -5.067253 -4.304307 2.061277 1.5715836 4.782205 9.133992 -9.211164 -0.064317346 16.775911 7.7796464 -0.07036471 13.131747 0.6946436 -13.222342 4.9836836 -3.3754873 -9.061616 -3.0306954 -7.074744 -3.9290898 1.5233784 -0.04041472 17.043306 -1.5961943 -2.8166564 4.4021883 -2.3077624 6.462776 9.079371 5.657375 2.3713095 2.1921537 4.193651 -3.4866629 -4.842594 -4.507328 2.72642 4.487485 -9.003779 2.8645885 -6.799925 8.477186 -5.8807764 2.7215993 8.721819 5.9170094 -5.281863 7.316508 4.0804067 0.8315468 8.571268 -7.5518107 -0.43174523 -3.0280557 -2.7963114 1.0409565 -6.100826 -4.341151 10.280368 0.79228306 -6.533894 5.1175346 3.8876386 1.8488417 1.7114148 -0.2373015 -0.9827461 -3.0298176 1.7281034 2.2182589 -4.250135 -8.561577 15.062331 10.847607 5.691297 -0.38218382 -1.8445506 1.1803753 3.6237664 2.6227083 -4.4904466 0.51546955 -6.336795 15.99502 -4.7796774 0.3631773 -3.8695264 -0.8982626 -0.9100127 -0.040092714 4.875841 2.4584618 4.15042 -2.549474 -0.3166696 3.1233406 -11.236811 -7.831819 -1.4633708 5.738385 6.0503407 -2.8539948 -5.60929 3.3632152 5.4120383 -6.4376717 -0.1104981 -4.176759 -4.144659 8.602497 -6.168139 -0.17508155 -1.840389 5.690761 10.867623 5.3102317 2.8441558 -3.2500772 -1.0375193 9.474106 -14.384185 10.204895 6.6056676 -6.1980033 8.618911 2.7065787 -0.075356886 -12.415387 2.290307 13.621769 7.9387 1.0140401 1.7918355 7.59166 9.845987 -7.8666816 -1.5865963 0.18571734 6.103204 8.214979 -12.011279 -5.090399 2.059078 -10.364042 1.494445 2.3812492 -4.7647758 -15.935042 5.454221 -2.2181864 1.4453462 6.8513713 2.138614 3.988078 -8.602367 -6.266939 2.1716611 -3.4806342 -7.05781 2.4438758 -0.11992633 12.922638 9.378968 -4.9828243 -6.595289 1.6307312 8.061534 5.4206223 -2.0230317 -1.1486154 -4.2328687 3.9861076 7.208662 -5.2641153 5.3275995 2.9953132 -0.81688106 -11.08303 -4.205651 5.6115465 -2.229402 -5.3214736 3.2382493 1.441571 3.1939483 4.4017525 0.21737012 1.1350856 -0.13451958 -1.3804092 1.0488132 4.3844247 -5.300683 0.8756985 1.7561787 3.7813177 -4.7976837 3.816706 5.5667653 -0.7857472 -0.6514774 -1.8411707 -4.16924 3.1428475 1.5966568 -0.59280825 4.384683 -0.43318576 -6.433461 4.559593 3.6407459 0.6933367 2.9769597 -0.426553 -0.36426237 7.5593762 -9.903986 -8.050195 -1.0910969 -7.820567 -6.7802672 3.6303568 -2.1621199 3.2775393 -1.9095674 6.2008667 7.5496354 5.177707 -2.364279 -1.2953672 1.2644992 0.10354353 1.840225 -3.4091206 -7.2119594 -0.7861514 -7.0176916 -7.343758 -0.13898745 0.8415397 -0.49971262 4.402148 1.1119901 -5.485372 -2.6055822 2.4572294 11.374081 5.5896106 3.9315283 -5.2079754 0.3877763 4.7775064 -8.762284 -0.26279998 -5.850458 -3.6160839 -3.4277248 -5.9124436 1.4541454 -9.789532 -1.8892027 0.55381465 0.05393844 3.5013387 4.9293137 2.899149 -7.187009 0.50457335 12.82439 12.828312 -4.1279254 1.5870347 7.4098325 -0.6804773 -2.8461165 -17.472015 -5.9294333 -9.893067 7.6077175 7.1168785 -7.3938174 -3.605582 -1.7371747 12.772881 4.907114 3.412162 1.1769713 13.880016 -2.3423128 0.9869898 -10.73953 3.0657592 -1.8719629 3.1557078 8.059197	Glycycarpan is a member of the class of pterocarpan that is a cis-pterocarpan substituted by a hydroxy group at position 9, a 3-hydroxy-3-methylbutyl group at position 8, a methoxy group at position 1 and a dimethylpyran ring fused across positions 2 and 3. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether.
4519554	0.96690154 1.5537059 0.5312106 -2.6369848 -1.5034395 -4.4161296 -0.17305616 1.8904694 -1.2263451 1.0361638 1.6996106 -2.8366191 -0.31536707 -1.7125363 -2.3901904 -2.464117 -1.7754195 -0.5315557 -2.9618452 1.6130428 -4.1580935 -3.8508556 -2.054754 -2.8603137 -0.78337544 1.4935 1.2475662 1.0610449 -0.8455932 -3.4979768 -1.3970715 -3.4592044 0.48328912 1.909317 1.8328065 0.9172951 -0.67951125 2.592065 0.38461968 5.0479956 -2.1246407 -0.64208466 0.18396433 0.25686616 -2.679712 1.3780485 -0.37222937 0.23697004 -2.0759146 1.0176295 3.5270877 0.60351104 1.0106125 2.0496285 1.7714918 0.25928372 1.7865357 -1.1169692 -1.1676562 -0.49308467 0.32514933 -1.2509049 1.4696621 1.2939215 -1.8080808 1.8055941 2.0736456 0.71907544 0.5253719 -0.21580656 1.5745862 2.2117262 -3.1262045 -1.3211874 -3.12775 -0.6237848 -1.3773621 -0.63325655 -0.6917506 2.0900693 -2.4834707 -3.3413012 -1.3416795 0.7259484 1.7302556 -1.6722955 -0.7120782 3.184013 -0.5024343 1.1370254 -1.2289646 1.1539699 -1.5841503 1.498683 -2.0185375 1.4048083 0.9142108 -0.845492 -1.5518649 -0.3118887 2.075809 -0.199003 -1.3509592 -2.1094272 -2.2102969 -1.4067619 -0.1282327 -1.1616305 -0.3187686 0.58016765 -1.2440311 -1.1349486 -2.4032648 0.59980404 1.7383128 -0.3336969 2.6107244 -0.091542765 1.8421006 1.2808089 2.201662 -1.6067783 -2.6036253 -1.2979624 -0.2746796 -1.4520746 2.847571 3.610944 0.07776723 -0.68776304 3.3368392 -0.34923816 -1.9042923 1.2749834 2.0508003 0.45621967 0.174864 -0.6626298 5.076937 -0.7243367 -0.026567042 -0.29066175 -0.0017444789 2.909708 4.0262365 -2.8646967 -0.060168162 2.3315287 0.030101098 0.6472662 0.6752075 0.48129758 -2.949669 -1.1066688 0.2670289 0.92395055 3.5701401 1.2379988 1.3806651 -0.10433119 -3.593621 1.1025897 -0.23875934 -2.887181 0.53529453 -4.669087 3.264162 1.3457505 -1.7008606 1.1683165 -0.4260335 1.596277 1.1705122 0.4587562 0.54542685 -0.67145014 3.6511774 2.049878 -0.49050236 -4.322898 3.1955767 -0.485608 -2.503537 0.24332878 1.3375671 -0.04653341 -2.2753372 0.7100238 1.7881458 2.2072997 3.8331559 3.8974476 0.8081698 -0.7407644 -3.2246125 1.1706947 1.1448629 1.3302945 0.21404594 -2.067555 -3.9405806 -0.9523536 1.153526 2.1997037 -0.03381095 -0.5201562 2.0772047 0.85807157 2.206872 1.9931327 -0.26806974 -0.37383896 -0.3686323 0.36200815 1.745009 -0.3242795 -2.7583728 -1.4360142 1.1211002 1.0009346 -0.2080692 1.1586374 -1.989445 1.9268425 -4.489157 -0.5142679 -0.48451623 -0.0012322664 -3.1388252 0.9812778 -0.17890045 2.5035088 -2.2957983 -1.4386642 1.8133391 0.24097678 2.729116 -1.3267581 0.23030236 -0.10251179 2.410137 0.1419361 -0.7510056 -0.8405332 1.5908368 -1.9144692 -0.47844884 1.4675318 -1.5315306 -0.11313018 3.1635199 1.6870475 -1.328278 1.5320956 -1.3849217 0.81493 2.9875803 -2.7350411 1.1734576 -0.67904925 1.1576964 -2.5488331 1.1894437 -0.45563388 0.61884606 1.4342849 0.8072766 0.66644096 2.7064302 -1.253317 -1.6895256 1.1220858 3.6866481 3.3687263 2.5064182 -0.50494075 1.6226919 -0.8379625 -2.1534111 -1.3695786 -2.1906698 -0.9524452 -1.2179312 -0.80770946 2.763773 -0.89648795 1.3316033 -0.06285916 1.010078 -1.3158766 6.012336 0.43129712 1.9059565 -2.1474812 -0.8510804 -3.153201 -0.6727268 0.58886266 3.0300388 1.3262784	Aspartate(2-) is a C4-dicarboxylate that is the dianion obtained by the deprotonation of both the carboxy groups of aspartic acid. It has a role as a fundamental metabolite. It is a C4-dicarboxylate and an aspartate. It is a conjugate base of an aspartate(1-).
135911924	-0.48032245 4.945027 -3.1188612 1.4150518 -1.6206771 -4.7247515 -1.766197 1.6985646 1.390394 0.24452865 0.6151538 -3.7549696 -0.2107611 3.6308577 -1.724288 -0.25987548 0.2841577 1.8795282 -6.234066 2.854295 -5.1164885 -2.9950135 -2.5954523 -3.2961614 -3.5247643 1.1830049 -0.49311474 1.1531173 -0.39691457 -1.7918037 -0.73895967 -0.9974965 3.7486699 6.062285 4.8601146 2.772442 -1.0105429 -0.00035575032 0.5661174 -0.6216748 1.8313313 0.68648154 -2.81488 -1.8735508 -1.9072345 -0.06480993 0.99791265 1.7446882 0.3492905 0.8538612 2.6976993 -1.9428489 0.8656181 3.7361398 0.7530854 -1.4223208 1.5410686 -2.5086713 -3.9879093 -0.520018 -0.57834995 2.1075747 1.1609741 1.6490597 -3.2108767 -0.15227154 0.9817594 6.262284 -0.86143494 -0.6972383 1.4523332 3.1362596 -5.5307016 -5.1782565 -1.0076172 -2.3603294 -3.9802208 3.85993 4.961808 4.016141 -0.6188085 -5.886491 0.9835047 4.3380976 -0.12819578 -0.25489405 2.0694137 2.4329696 2.206211 -2.7588499 -1.6989557 -1.0327858 -0.82934976 1.9550438 -3.857353 3.952171 0.37194836 -2.3235395 -1.5973641 -0.25353414 0.5689946 -3.76419 -5.4566393 -1.209962 5.394399 -1.8605788 2.1563394 -0.6354214 -1.5217488 3.5857186 -2.4013624 -2.4673913 -2.466553 -1.6694498 7.2709217 -2.854924 2.8174303 -0.9396163 3.7788343 4.210385 3.5545413 -2.0375648 -8.3709755 -3.8058352 5.3906083 -2.4136274 8.667271 1.1068469 0.054895785 5.1005273 3.8560996 -1.1379696 -6.8761168 3.0853348 9.695202 1.1976271 3.697185 -0.474499 5.7372694 6.1775208 0.85080564 -4.7285905 1.1167742 6.8491373 5.0157413 0.8428345 -1.7524925 5.4820285 -3.4956446 0.08832879 1.7722727 1.9822083 -10.444924 -1.8276247 -0.62815017 -2.364335 8.935751 0.47457355 0.8388334 -5.54617 -2.0341785 0.4279818 -7.2633095 -1.5210099 1.901956 -6.247003 6.5935283 3.8052537 -1.837428 -1.9498298 -2.791723 -1.7661026 3.9723024 -3.6947193 2.6354344 -1.8163124 1.9954132 3.1820416 2.8879437 3.0154479 0.68001026 -1.3256232 -1.1191763 -2.1250548 5.065014 -5.392431 -1.5665958 2.0943964 3.6493118 -1.8592868 7.6429267 3.6704147 -0.08058818 -1.6148638 -5.448048 1.8359344 2.0907166 -1.6359204 -1.8369589 -2.0998125 0.7926233 -4.8618135 4.0335503 4.869954 0.8912824 2.8127606 2.362918 -2.6017203 2.6992636 2.0918875 1.5946357 5.0936666 2.6152263 3.2988014 6.905833 2.517136 1.4624171 0.48630717 -3.3417225 -0.16034988 2.0761611 -9.718973 -3.027219 -1.2731816 -6.2108207 -4.448083 1.6005812 -5.1923504 -0.26335025 -2.8349571 -2.7601256 3.279747 -0.59077066 -0.7851626 0.7581167 0.5755646 3.107329 -0.08655268 4.3019304 -0.0015076846 3.712644 -6.3033257 -3.791261 -0.27306312 -0.38212806 -3.165426 3.0294995 1.0713286 0.9756186 1.0602796 6.169438 1.4209872 -0.31536996 3.796506 -1.7796305 3.246962 3.4899793 -6.919508 1.1771373 -2.1609132 -2.1710367 -2.995387 -5.0313563 2.490104 -5.133774 0.3628746 0.52697873 1.028035 3.4534495 1.2720017 0.55050087 2.7930136 1.1577711 2.9283855 3.7111046 -1.9321971 4.2754893 -0.5091512 -1.4327629 -2.8145573 -3.173703 -3.3196445 -1.4711834 1.5239174 3.0208418 -4.4697323 -1.9689728 0.7269071 2.9731407 -2.720927 1.820883 -3.0373633 5.4772453 -2.046745 -1.2377102 -3.6364903 0.40081427 -1.2586292 0.9655969 1.0014409	5,6,7,8-tetrahydropterin-6-carboxylate is the monocarboxylic acid anion obtained via deprotonation of the carboxy group of 5,6,7,8-tetrahydropterin-6-carboxylic acid; major species at pH 7.3.
22022579	0.81500006 1.8799098 -0.26329437 -1.3034523 -1.8236315 -2.0193634 -0.51203036 1.07428 -1.34622 2.596451 0.9394351 -1.3246628 0.8542316 -1.1160955 -0.7676263 -1.844759 0.38636628 -1.2233516 -1.5653596 1.0335687 -1.804228 -2.2205188 -1.9297673 -1.9295704 -1.4726664 0.14819802 0.6663499 2.0035188 -0.42261857 -1.8666986 -1.4923445 -1.262912 0.09336821 1.2174127 1.5402873 0.121284395 -0.9802086 0.8675435 0.91296595 2.5361362 -1.5137093 0.24961828 1.0843182 0.07810712 -1.282362 0.1388163 -0.056745946 -0.5352756 -1.4275708 -0.07539143 2.4933908 -0.52225435 1.1606379 1.4294645 1.6579676 0.8039237 0.38687658 -0.5204786 -0.49465653 -0.31786627 0.7343062 -0.32716352 -0.31206632 0.7200308 -1.0858862 2.3656304 1.2646278 -0.06419459 0.90125847 0.12547746 1.7509933 2.1042657 -2.5655222 -1.3260045 -1.3754784 -1.1519316 -2.1330218 -0.24546282 0.20656027 1.482888 -2.0924225 -1.9119458 -1.3792343 0.91085243 1.3870884 -0.7939707 -0.6860412 0.8428807 0.14186667 0.9017719 -0.7830441 0.9238682 -0.42134643 1.8425876 -1.2049028 0.1323049 1.079401 -1.7962388 -0.94936395 -0.23910424 2.147488 -1.0034007 -1.6022382 -0.9471753 -0.7649732 -1.0298057 -0.75851256 -0.8329432 0.2751513 1.2279288 0.0017491505 -0.68659574 -1.1002092 1.0625968 1.0658771 -0.043271452 1.457291 -0.48601097 1.0975195 0.812095 0.4114854 -1.1560956 -0.59596115 -0.57249844 -0.72836673 -1.1857183 1.2137955 1.7977867 0.18383408 -0.2325876 1.573313 -0.7264555 -2.5240192 1.4189633 1.1451497 0.4506871 -0.1090462 -0.017265143 3.21673 -0.24263889 0.15567636 -0.71174043 -0.38741407 1.7737397 2.4038103 -2.3489187 -0.21308604 1.5611925 -0.83058554 0.6520872 -0.12555367 0.16089524 -1.2034057 -0.13090725 1.4729882 0.16302148 1.8453636 1.3793472 0.72477216 -0.49724385 -1.9388995 0.7269031 0.258038 -1.7186843 -0.57455283 -2.5482213 2.2765083 1.5107498 -1.4143634 0.552374 -1.1409297 0.48613542 0.6755914 0.28155082 1.1219982 -0.91615254 1.5665932 1.5099862 0.8626262 -1.647717 2.0500371 -0.28839636 -1.2313136 -0.48165396 0.81809187 -0.66022617 -3.155835 0.21047275 1.3267094 0.8247801 2.678804 2.52537 0.7094473 -0.15147585 -2.2561884 0.53772336 2.2019393 0.7374002 0.7855499 -0.08098062 -2.222068 -1.4465489 0.83380187 1.6976933 -0.9702452 -1.0748069 1.7060856 0.20839353 1.4349595 1.7232904 -0.046764385 0.92278886 -0.41373158 -0.7433318 2.0649638 -0.333228 -1.4504662 -1.1272484 1.9271073 1.2154179 0.9918211 0.7838657 -1.4287854 1.5188992 -3.2374501 0.63039315 -0.5721972 -0.169584 -1.9043971 0.8436865 -0.31700596 1.0200539 -0.6276425 -0.74717057 1.1252345 0.556893 1.5817214 -0.98853564 0.11545381 -0.6245263 1.6073092 0.41193923 -0.79796284 -0.6027435 -0.25895008 -1.6747246 0.19317743 0.6857468 -0.4925095 -0.30194062 1.492301 0.5849624 -0.74711424 1.1668016 0.5571233 1.571288 1.3206322 -1.6230417 0.87440985 -1.1750062 0.2899615 -1.3016002 -0.37147263 -1.6775656 -0.70849407 0.581882 0.38175476 1.0076201 1.2540045 -0.56466484 -2.5172424 1.2026821 1.5904433 1.732662 0.16072142 -1.5907693 0.88519555 0.17913918 -0.6883054 -0.8631139 -1.5689988 -0.70237553 -0.69738805 -0.8026044 0.16028124 -1.4832633 -0.30829263 -0.35302186 -0.12972191 -0.4728752 3.0356834 -0.45560738 0.90945405 -0.13692297 0.17644645 -1.5194701 0.73570514 0.4653347 1.2074445 1.4947772	2-aminoacrylate is the conjugate base of 2-aminoacrylic acid; major species at pH 7.3. It is a conjugate base of a 2-aminoacrylic acid.
6857383	2.7349966 0.7734172 -0.5958655 -1.3476515 -2.2280824 -1.3921361 -1.5850086 0.46497923 1.8744835 3.4258854 4.440035 -2.398067 -2.0550034 4.1899204 1.7167766 -0.9346203 7.032116 -1.1863855 -5.5118537 1.3674369 -0.50800407 -6.193358 -3.0746894 1.5696014 -3.6760747 0.79337895 0.053829767 6.3196607 0.20214878 -4.3245378 0.78841156 0.5847634 -1.0511048 3.1445193 5.5910225 -0.35699135 -0.39787605 2.6714146 -2.1718845 -1.705249 -2.3548477 2.0324903 5.7892957 -2.6563458 -1.2779216 -0.8086383 0.06203963 -0.0883984 0.14395797 2.9855018 2.0749831 -3.5035717 3.256574 0.14361 1.1538211 4.692015 -1.5325022 3.447318 -1.2345252 -0.3745374 4.73416 -2.9028764 -0.89355874 7.112043 -2.7475612 -2.4974654 2.1411815 2.890432 0.6852124 -2.3542888 -3.7521138 0.16311528 -3.9164689 0.23568928 2.5458488 -1.2880592 -0.8559029 4.526028 1.7868788 1.9949601 -1.5976853 0.23443733 -0.32172772 4.618376 0.24605511 -2.8629427 1.8308678 -3.2045605 5.3317275 -1.9243697 2.6149344 -0.48047984 -2.1444576 0.31812042 -0.69005823 3.0255702 -0.44694406 2.4001257 -2.3441732 -2.0738285 0.5663233 -5.599263 -2.8382857 -0.12752718 4.0820694 3.5697005 -3.139005 -4.3829346 -1.8729652 3.6650558 -4.123194 2.98396 2.577357 -1.601061 4.428573 -3.5719936 -0.7521498 -0.7547285 2.72189 4.8874593 1.6901108 1.9733365 -1.2189342 0.06001598 4.2465878 -6.0913005 4.5673137 0.8500775 -2.5049324 4.2519493 -0.211053 1.2388777 -4.120153 2.5146978 4.9038568 1.6040441 2.1317549 1.168586 3.7911396 4.354306 -2.0297127 -0.649023 -0.09248791 1.2957066 0.8529789 -2.442205 -4.402043 3.0486233 -2.9982514 -1.3419971 -2.0124512 -0.7450291 -3.592557 1.3348233 2.0714617 -1.465315 1.8454311 2.2347684 3.6873546 -2.757738 -3.1755214 0.2514122 -2.5463965 -1.5677818 -4.994452 0.99233675 6.1006784 2.4875555 -4.3460855 -2.2423997 1.3304843 3.463729 -0.005062923 0.5471032 -2.4167356 -1.3305471 -0.43225184 4.34983 -0.59843373 1.3028017 -2.6209557 1.7575048 -4.0493035 0.61804605 1.8593158 0.6485591 -3.0257075 0.5442835 1.0436078 1.3795321 3.5959122 1.714593 -0.014661565 -2.8046584 3.3103092 0.5306803 3.2996943 -0.42710298 0.8866396 2.046549 2.1716738 2.1822362 1.6404332 4.2711725 1.4591249 1.2265406 2.6140814 -0.6237058 1.0381541 2.2681544 0.2893663 -0.41653848 -3.3557901 -4.2309594 1.1533551 0.7446929 1.145687 -1.0421336 -0.7455139 0.771811 2.4520874 -3.3277209 -1.611444 -0.21848503 0.12725599 -3.7404113 -1.5085399 0.79060346 1.4440775 3.156265 0.80894095 0.09117417 1.4833356 0.16615137 0.055685647 1.117224 1.9393089 0.47213322 -2.5604692 -5.2643814 -1.8808597 0.22305016 -3.4873583 1.3078164 -2.5926332 -1.0256313 -0.77404046 2.2327743 -2.645433 -3.2477422 0.67296445 0.6270269 -1.3384864 0.2094038 0.3937102 3.6334085 1.9925511 -1.6135749 0.42641374 -0.26853445 -3.564774 1.0378181 -2.023968 0.7979179 -2.2048786 -2.5949001 0.59938735 -0.89072037 2.6657085 -0.8178371 0.60280967 -1.7418879 -0.8771103 3.4183457 4.1339335 0.62498343 -0.58838457 0.9002515 -1.9877243 -2.2848537 -4.73582 -1.0437076 0.63226056 1.5987111 -0.4653256 -3.1108556 -6.3344216 0.20651318 5.4908543 2.7945132 2.4499626 -1.9594116 7.437417 1.7098142 -2.57489 -6.567574 1.1966778 -1.0665418 1.5269467 3.0350268	2-exo-hydroxy-1,8-cineole is a cineole in which the 1,8-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration).
21475669	-0.28163368 4.8002653 -0.645111 -3.4505203 -0.22928478 -3.4010887 -3.7683809 4.4666276 -3.5469735 2.9369414 3.7542255 -6.279576 0.48554567 4.4720473 -0.16076344 -3.690016 3.1727931 2.2805274 -7.446628 2.7477977 -3.2815256 -2.56623 -2.8591144 -6.940049 -1.9517318 1.8552223 1.3218365 5.9208894 -4.0758266 -4.3297653 -0.49809015 -2.0918546 1.501439 3.6609912 3.0236893 5.397833 1.0630093 4.9815693 -1.2412753 3.724971 -2.467278 -2.6437497 1.3428148 -1.1973492 -5.104282 1.8011156 3.0206063 -0.42991906 -0.5169276 2.3296833 4.409734 1.0421053 2.9739907 3.2093863 -0.44715294 -2.0278778 -1.2229674 -3.0897272 -1.4609617 -1.5894787 -0.9398309 -3.9568007 0.81481814 4.687246 -0.41900206 1.5572255 0.13807905 0.1266654 1.0647591 -0.9109125 2.1964533 0.7271471 -1.2820412 1.4294897 -2.0059166 -1.1896346 -1.8806535 4.5991645 3.0753214 3.5323522 -2.0983284 -3.9026175 1.1286781 2.2461052 0.025440216 -0.97354287 1.3873022 1.4602618 6.0322905 -3.164026 -0.9492811 1.0254002 2.5420732 -0.14875641 -0.015188672 0.92421174 0.28211695 -0.4328872 -1.3712113 2.307982 0.9367474 -0.3821862 -4.9826794 -1.9844646 -2.3397918 1.7731111 0.5684569 0.5287097 1.8644433 2.7929199 -2.3116348 0.17299904 -4.4610434 -3.0099897 2.4430807 -2.469128 0.65770245 2.769865 1.5860409 5.963895 3.1714022 1.5329274 -4.6122465 -0.09405577 2.0151293 -5.9571376 4.6682844 5.2443733 0.39988187 1.9272798 5.484219 -1.0113903 -4.5040116 1.3741763 5.3491526 0.7737601 1.5002038 -0.6208564 8.046373 2.6822286 -2.5755196 1.0859606 1.1456631 3.9974334 7.2057714 -7.5579042 -3.4695768 5.699805 -4.7258515 1.1303067 4.8646183 -2.0322812 -6.95345 0.58964175 -1.4619465 0.8491299 4.785834 4.490792 6.2473044 -1.9165306 -5.6690836 2.1291797 -3.6888995 -3.7069483 4.1059055 -2.429102 6.766767 3.694667 -2.2388823 1.3982623 1.3268034 2.3462758 3.032972 -1.2369578 -0.7324824 -1.0591679 5.961323 2.398455 -5.3323565 -3.8559654 3.4843836 -1.701863 -4.4559083 0.21078959 3.5036185 0.3663404 -2.1374018 1.2941209 0.68942446 2.0345554 5.2293158 3.8044639 -0.34626973 -0.5275733 -2.2857428 1.1638734 0.3486213 1.211535 1.7490722 0.31768245 -2.1562235 -3.255192 0.7567555 2.822526 0.38045248 -0.55319136 1.3527702 -0.3810205 3.8730721 2.009569 0.0017013252 3.0855525 3.0071888 -2.531373 2.5096662 -2.0385303 -2.8379974 -0.04030186 2.7941716 -2.326869 -0.5089006 -0.14975768 -5.0833654 1.8496398 -7.0641003 1.0382001 0.5792832 0.23477806 -1.9039686 0.39311084 -0.25969705 2.160676 -1.5221211 -1.7592487 -0.32489347 -0.9013386 2.665772 0.3595487 -1.2833197 0.15868641 -0.51409566 -4.264088 -1.6749586 -0.8503157 2.8467386 -0.7854157 1.7248114 0.78314084 -3.2112057 3.594269 4.5145364 1.71472 1.5689496 0.72793 -1.4128107 -2.8906708 4.1224775 -4.750385 -2.2761729 -3.8490615 0.51807356 -4.813253 -2.0622354 -0.6499796 -1.7384968 0.64244163 1.5374302 -1.4122908 2.9972043 0.12803304 -1.4644628 -0.7128906 1.1806684 3.7093318 4.3623085 2.688252 -0.38553873 0.28044975 0.35681832 -1.4390893 -5.99671 -1.263852 -2.3476014 0.1394821 4.4123445 -1.0267948 0.9647961 -0.1017152 4.147981 2.4012253 3.3588867 0.75776225 5.6102724 -0.86054707 1.599844 -3.3509738 1.6794362 0.10900765 3.5839944 3.170519	1-(5-carboxypentyl)pyrraline is a pyrrole formed via Maillard reaction of epsilon-aminocaproic acid with glucose. It is a carboxylic acid and a N-substituted pyrraline.
70680317	-4.956355 8.111126 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.083271 6.551408 0.10824731 -6.486122 -11.610264 6.092765 6.210119 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366787 -15.0478115 -6.944566 -10.333953 2.3519666 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.1664486 4.099534 11.65404 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.8342877 -13.337428 6.024906 -2.0362947 1.4981011 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.35718 9.783367 -4.093353 13.600583 3.2138393 20.038912 -0.41594732 -4.75175 13.490627 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957154 4.747697 -0.79038644 -8.881934 -22.732826 13.487684 -0.31028917 2.82367 -13.293354 -9.887864 -8.037347 4.248757 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266824 -0.3122954 6.442786 -2.9663703 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958443 -0.9578761 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.157319 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257682 0.54571223 7.1940475 -17.730225 22.747011 26.900908 5.0258827 5.823395 -4.662907 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.0942955 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.943604 35.48847 10.67499 -15.675986 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779518 1.0429623 1.3834078 -4.3403482 3.0244102 -10.050365 5.018941 -0.652699 9.544186 6.772223 3.7283998 8.288074 0.8703673 9.529584 3.0175488 1.7790236 3.1550963 3.242601 0.31477755 -2.7119968 6.910839 17.615334 6.106352 -1.4076209 -1.6065607 0.8984368 -0.24386126 10.032387 2.6191208 -3.27968 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291823 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754896 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563262 5.1177063 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.8686614 4.464239 -8.240436 -9.28871 2.9734006 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329235 1.51759 0.6351233 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658255 9.897804 9.07403 -0.8350575 -2.4357896 3.9907255 0.6903733 13.142957 -12.096895 -7.104081 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.48164 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues all linked sequentially (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
11566378	4.871362 11.00595 0.8482322 -6.0439653 -3.58575 -6.6538258 -7.975394 0.8058215 -12.526257 8.889465 14.953815 -6.7947164 5.8412185 4.3773627 3.5502195 -4.1698966 7.5857124 6.296368 -14.885841 4.831781 -0.8734276 -2.5791154 0.46840763 -8.772424 -7.4359746 5.2187624 4.5023136 13.193512 -5.5095468 -7.0908356 -0.46969235 -5.6232486 -5.1569166 4.975575 16.282755 8.99141 1.065443 7.4773517 0.19438215 5.480261 2.9321988 -8.320068 -1.9694078 -0.54621494 -8.770514 4.3512373 0.05465676 1.6060699 -3.8119662 3.4118125 9.120754 7.252355 7.2755113 6.6053677 1.4011233 -4.938581 -3.272028 2.199132 1.3373928 -5.8348703 1.2929485 -9.851449 -1.2298197 11.991524 2.1980622 0.9081494 3.7887926 0.19191761 5.4111595 -12.337861 7.0767007 -1.468731 -5.1434226 0.29666856 -0.943444 4.0721383 -5.103978 9.445656 5.1589413 3.6243114 -3.5658193 1.7481205 3.54728 12.771846 2.401023 -1.9036657 -3.9386017 -2.0749524 11.228503 -8.75145 3.2263165 2.2259848 9.310139 -3.0785103 -2.7606456 0.92384136 -2.0166526 1.1249106 -0.56717205 3.151416 4.847859 -0.44049546 -6.6693935 -2.2544897 -6.8812566 6.5969534 -2.9540527 2.3514712 4.755351 6.6909027 -5.505563 -0.7035348 -13.03604 -6.9956203 -1.9277697 2.3674495 -10.153577 9.84188 6.5224276 10.277378 14.301848 -0.45025355 5.890083 2.2760978 11.199738 -19.908648 10.637461 14.627041 -7.4001613 10.952065 10.242927 -7.079789 -5.0218563 1.8638396 9.243125 -6.4890885 3.1772745 -0.48622817 12.739199 5.0883904 -1.7807711 0.20226601 4.3772182 5.6754875 9.06919 -16.353802 -4.257107 9.402697 -7.921611 -2.3107376 -2.5105174 -3.6916416 -12.245258 3.4941204 -0.716738 -0.13421164 -1.7988688 9.621722 14.917021 -3.6610584 -11.485479 8.3859215 0.6863654 -4.9109077 10.49568 1.3610091 2.5916696 11.0498705 -2.633134 5.218806 -1.7953635 9.055758 -0.55305934 4.229074 -1.1736923 4.1473308 13.065612 3.2204177 -5.6713686 -3.9276848 1.2115831 2.8347008 -7.249543 -0.8222964 7.974229 2.6905048 -5.856497 -2.9167743 4.366603 7.156999 2.9367433 11.2319565 2.5146892 -3.5975952 5.092301 7.823878 8.942537 3.1690536 7.152174 2.8466048 2.649482 3.201968 1.441914 -1.6354828 4.230663 -4.839699 1.2358716 -7.83592 5.2062373 -4.033696 -2.1719735 4.4884067 9.100711 -9.53786 5.9353437 -4.563972 2.8954418 -9.041474 6.020384 -4.8267736 -3.8349292 11.002992 -6.1448326 4.218562 -16.28137 5.956604 -9.925597 -1.097543 -4.523197 6.2561545 6.46352 1.9434917 1.0697384 -5.698103 4.2924566 -1.4626051 8.617666 -4.5751553 -9.63933 -10.116581 -4.368815 -1.6774039 1.7468376 -3.9539287 -0.2870842 5.9972734 -4.651758 0.45400408 -5.1478643 13.038618 10.200938 3.027125 -0.9860405 2.7571104 4.7438707 -7.374076 11.800437 -0.6244964 -10.738853 -6.452115 6.3192434 -5.6047163 -5.6124663 -4.7547474 1.2230368 3.8120592 10.901089 -3.68602 9.34979 -2.723297 -5.3154383 -1.9353544 -0.8212237 2.2185264 -1.9522998 14.030061 -0.3501448 4.1171846 8.251492 -5.547299 -8.930238 9.287709 -3.5163844 4.464954 7.8970666 8.678858 0.74889934 -4.5137267 8.43801 8.711584 4.7478476 1.391121 5.1681232 -2.1367412 3.2414095 0.084502384 1.1317511 2.242187 1.5494838 1.1078216	14-HDoHE is a hydroxydocosahexaenoic acid that consists of (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid bearing an additional 14-hydroxy substituent. It has a role as a human xenobiotic metabolite. It is a hydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a 14-HDoHE(1-).
6538897	-2.116125 5.7495756 -4.422389 -0.5896537 -0.4516287 -4.145572 -5.666542 2.8961422 -1.5393825 0.44384807 1.875776 -5.6131296 1.579918 10.822582 3.3430233 0.037887216 4.0382905 2.9217007 -8.194538 3.4262402 -5.674388 -0.4900666 0.18784308 -4.935941 -1.0602846 -1.4716278 -2.6272964 6.4823823 -2.3009005 -2.5476637 -2.14044 -0.8631284 5.099798 3.9801874 1.3291093 4.2298307 1.6013713 2.0468786 -0.7681732 -0.95875126 0.979569 0.71338785 -0.1462157 -5.559367 -0.6426757 -2.895981 6.96517 -2.2046468 1.0087101 1.524522 4.942735 -1.6936998 3.2765532 5.4144244 -3.0916376 -2.2264733 -2.848833 -5.7423935 -4.147385 -0.019095525 -2.3687694 2.1292586 -1.7737232 0.34165987 -1.7309401 0.828063 -1.8105696 2.3648465 -2.1266432 2.71786 0.81294644 2.3486826 -1.2103568 -2.4111085 -0.77839303 -1.8822553 -3.7719657 6.468188 9.179723 8.081579 3.5958753 -4.1831503 2.3883622 2.2407823 -2.9713476 -0.85730743 2.5556667 -2.1505163 6.4545293 -4.0437536 -2.4126713 -4.954303 -0.53537405 -0.6114393 -0.7289028 4.313423 -1.8163167 -0.52789927 -4.7252684 0.23129575 -3.6361718 -5.5784945 -6.914234 -3.3679733 5.3481917 0.29875004 2.188791 -3.9502485 0.00059761107 2.7988567 -2.9329367 -4.477345 -3.7282014 -2.2742488 8.323503 -3.7817147 3.7853262 -0.72022486 3.9915519 6.1459513 2.7587202 -2.3193104 -9.770996 -2.685951 9.496975 -6.2768435 7.402348 3.3637938 1.0696377 4.6795692 5.7702193 -2.396735 -8.743944 0.36241427 10.184117 3.7112262 -0.3098691 -5.2877383 1.822569 8.608946 -3.1313937 -1.8443633 -0.29024816 6.009459 7.1714845 -2.9281895 -1.981981 2.4858027 -6.607191 1.5071232 6.729169 -2.0309408 -16.061344 0.21983178 -1.2002611 -2.915028 5.38401 -0.61268747 -0.7546506 -7.1957383 1.4679884 0.97834134 -6.462373 -2.9567332 3.6805694 -4.663783 7.012649 2.4579492 -0.87008965 -3.7785902 -3.3385482 -2.4750144 7.4034953 -4.558465 4.7171497 -3.7014742 0.7597345 -0.07826074 -1.368885 3.7341788 6.220871 -1.4929521 -2.64987 -3.4681606 5.6292915 -4.205492 -6.563551 4.706745 -0.6235658 -0.39526123 9.836873 -0.36299857 -0.3205331 -2.3126404 -6.9766273 -0.22503483 3.8405812 -3.4262142 -2.0175736 -2.344058 2.7527952 -9.721103 4.1412168 2.3991675 0.798346 4.2709155 0.16312727 -3.7503111 6.2605114 3.0614576 -1.2611585 9.9401455 3.436071 2.941067 7.8537936 1.1100061 -0.27823615 2.2745793 -3.3642485 -1.3812636 3.6523833 -12.410467 -4.690509 -4.0595365 -7.4506693 -1.7903026 7.2941875 -6.973341 3.4896002 -6.206246 0.8925173 6.9093103 4.749999 -1.9948761 -1.2448575 0.21821216 -0.33729112 1.2280781 3.950042 -0.29012904 3.0204566 -9.2640085 -5.551329 0.7859332 -0.3959538 -3.2636187 5.5054903 2.620896 -2.2530563 2.5190341 5.337722 4.767894 4.269302 -0.7965559 -4.7953143 1.0485127 4.5429883 -7.2934027 1.8305553 -6.0636916 -0.6178575 -2.1636503 -7.471659 4.177551 -10.166505 0.19594833 -2.2343247 0.09209138 1.685701 3.6836987 3.2925324 -1.6505955 0.9190619 11.006476 9.88113 -5.1296544 4.741342 4.699616 -1.7816559 -4.2943087 -8.695228 -8.604025 -6.6859865 5.0911703 3.5696561 -5.6475925 1.4592881 -0.71167636 5.196437 -2.4460702 0.7903756 2.0942516 8.072813 -4.5201306 2.6679697 -2.5007825 2.5707917 0.41989446 1.9293247 2.478084	1-azakenpaullone is an organic heterotetracyclic compound that is 7,12-dihydropyrido[3',2':2,3]azepino[4,5-b]indole substituted at positions 6 and 9 by oxo and bromo groups respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor and a Wnt signalling activator. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, a lactam and an organobromine compound.
10485310	7.820827 14.351457 4.5204635 -12.113778 5.011993 -10.561968 -9.080331 6.1079564 -15.499537 11.293385 23.683876 -14.4594345 6.3464556 3.6209311 1.54964 -8.913161 2.1140723 12.481588 -25.32484 3.2439952 -6.7512536 -6.6021113 0.31241804 -19.975082 -12.091073 14.0318365 0.08482763 23.45356 -11.512406 -13.63181 0.6157348 -11.378111 -7.4094076 9.546418 23.448965 14.573594 -4.7469087 27.860786 -2.3551528 11.000948 -2.3689837 -18.713432 -6.03764 -6.724533 -21.14933 4.0646863 1.6138264 2.4559174 -3.241779 8.199964 19.578468 7.267159 15.646759 8.419465 11.075344 -15.473853 -0.71071184 -0.9664839 -2.608771 -10.346206 -0.6624332 -21.478525 2.3610504 25.811901 9.331237 3.251822 2.9430394 -4.097418 11.265934 -14.101865 3.333149 -2.2525358 -9.933892 9.482822 -1.8174429 7.3745437 -8.87176 15.807016 6.5858245 6.73897 -10.052136 0.13153386 2.536571 16.631777 3.1168802 -0.89012027 5.4996114 4.562928 26.574364 -14.45855 2.1662486 8.860143 16.688118 -6.581072 -5.760344 -0.2771136 5.3375907 0.10178227 10.291023 13.296036 11.927384 7.3409243 -9.073594 -1.4850724 -21.199707 9.9407425 2.7102573 -2.5435004 10.286119 21.893639 -13.375556 4.724102 -23.322575 -6.570341 5.0037293 8.09824 -11.800964 10.846461 13.2481 17.77051 29.592644 2.2496219 -6.5515203 1.3757031 15.568018 -43.319874 23.309706 29.363604 -3.1842623 22.050129 22.612404 -17.334585 -10.600439 9.189075 17.176584 -3.9415078 10.440995 3.1738992 27.340292 6.1570673 -10.686705 1.9542542 3.5953867 8.519874 24.076801 -31.490324 -6.04961 26.143814 -18.756138 -0.09028041 4.954293 -0.67666554 -20.948965 3.9667048 -9.677502 8.420409 5.020511 22.891958 32.74479 -5.1923385 -20.200321 10.821535 -10.766952 -13.430949 21.349047 0.8467956 8.097269 22.14915 -9.755772 15.310136 9.89827 20.142101 -1.0414011 5.0039034 -2.550574 0.6430729 31.983175 7.517228 -17.908613 -19.004017 1.0954598 6.612754 -10.060676 -4.375204 15.383735 6.9865923 -7.917005 0.91029227 9.097867 15.005944 7.014704 27.453901 -1.2433465 -3.4299736 2.422021 5.86625 6.6645627 11.488344 9.53082 5.636104 -9.845559 0.033828154 6.063166 3.11643 10.087137 -9.87075 1.0571446 -6.3060827 4.0545793 0.35090613 -11.028708 -0.275305 11.160423 -18.651217 0.14618506 -2.2206776 -3.511483 -5.0638714 18.72733 -7.496968 -7.965158 16.427162 -12.546474 6.7579794 -35.70971 4.2035985 -15.391275 -3.4234362 -8.835904 11.696445 9.261802 7.139277 -6.644715 -13.367738 6.59911 1.4269619 24.835266 -3.679831 -15.347776 -5.5724 -2.3613591 -2.683997 7.037553 -7.972861 5.0307117 8.306401 -0.23703796 -1.0949506 -6.1551647 21.24479 12.701933 4.0737696 0.82969636 1.922361 6.4475675 -7.3551235 14.861143 -12.001622 -16.311651 -11.34697 9.323851 -10.255735 -4.3004675 -11.621072 14.861839 0.7401519 7.67791 -11.134675 16.62955 -6.6868734 -11.737982 -4.564479 4.606193 2.9218454 3.026324 27.638502 -4.3519883 -6.6942644 16.709177 -9.299512 -8.345229 2.450652 -10.504625 0.7182703 17.390024 12.580756 6.019476 -8.917977 12.005285 11.356377 13.827864 6.4503098 12.565113 -4.206033 13.247185 -10.004107 2.391231 5.31058 4.8459597 8.737766	1-hexadecyl-2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-36:5 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It is a phosphatidylcholine O-36:5 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
71777598	-2.3909261 10.826773 -3.6546552 -3.1294823 1.0545745 -14.807645 -10.207993 2.7813404 2.2299352 2.3536549 4.081667 -8.471968 -3.8440175 12.232043 4.662172 -2.9131668 5.3925138 -1.3357977 -19.79734 9.884747 -8.787039 -6.4507723 -4.0420923 -8.239996 -5.041997 0.9485395 -1.0888443 8.254824 -0.36409897 -6.757188 -1.3859798 0.9428419 6.686242 9.451141 7.0988374 5.2594295 3.570799 4.839823 2.200253 -1.8205853 -8.173438 3.0877738 2.2152078 -5.495653 -3.876099 -3.0012453 8.278269 -4.375258 -0.5628139 9.068546 8.902691 -1.3315961 7.9513373 4.105119 3.4307482 2.1027164 -5.1966586 -2.8654966 -7.6550603 -1.7975888 1.547212 -2.3059955 -0.9992965 4.0560985 -5.670629 2.0207593 0.5066241 4.627923 -3.3436482 1.637849 1.4056624 6.0661197 -4.8332653 -1.0788336 -2.6657197 -5.376599 -9.878891 11.966832 10.707668 10.985822 0.9183304 -7.3968816 0.7655333 3.854979 0.29522935 -2.4639032 4.733767 0.06145194 11.925782 -5.411071 -5.0893593 -9.5970335 -0.9308605 1.5684092 -0.23498589 1.1758507 2.212774 1.2672024 -7.1734047 -0.61321217 1.9828146 -7.394844 -10.697919 -1.9519503 8.601828 3.534408 -0.1083678 -2.4460104 -0.41566265 4.7044554 -4.585049 -1.3520126 -1.2815648 -6.0570707 11.815775 -9.423059 1.8717284 5.333279 6.0994434 9.301317 6.9923706 -3.3175135 -11.275671 -3.6212556 10.279687 -13.121395 14.979828 7.7182665 -4.8907766 4.7186823 5.395077 0.2515836 -15.290199 9.016884 20.1554 7.771011 1.2087791 -6.5548873 9.061915 12.670158 -5.2981744 -0.30997568 1.8951002 5.306786 18.084274 -12.561887 -8.558473 9.7378 -12.199088 2.7133954 13.524804 -4.9856706 -14.800729 2.638373 -1.4806302 0.3304437 13.231196 4.420413 5.773581 -10.595328 -7.140807 -0.67994463 -10.366925 -1.3942288 5.114522 -7.50328 25.51423 6.288969 -6.834913 -3.4350715 0.85408276 -0.5352666 13.588369 -2.8194108 5.1928368 -4.9293966 8.344803 3.3650126 -5.0090623 3.3301191 4.402779 0.7574204 -9.373472 -4.5480356 6.609391 -2.2610295 -8.795024 2.330917 -1.3658841 -0.8250286 15.331993 0.35307446 0.27188057 -0.81043506 -5.149703 -1.6722265 3.397181 -3.673105 -0.172803 -0.22903556 5.7271214 -9.403788 3.7301667 7.8414016 1.0584662 4.1419444 -1.0479832 -3.8076026 8.1401415 6.537505 -0.5379783 10.614199 1.3376207 4.525481 7.2242794 5.6576777 -3.274183 3.4307153 -2.1240845 -4.424803 3.8795948 -15.631223 -8.069332 -1.028507 -9.597585 -4.504559 4.860214 -5.852177 6.386117 -4.093544 3.1421115 13.679843 6.153325 -3.1323094 -2.1250029 2.4191372 2.350407 2.5772347 -2.4733224 -2.0298653 -1.2061288 -10.244361 -8.739052 4.361713 1.0883963 -3.629767 8.593375 -0.38464692 -7.9313726 -1.5045954 5.555898 8.884542 3.9268684 -0.3956443 -2.6855457 3.8297338 5.155147 -10.384906 -0.5095978 -7.240479 -4.7117023 -3.836698 -6.038235 6.3670216 -8.9311495 -3.8217807 0.5048097 2.0641267 3.7051117 4.3784056 2.8338976 -0.67387503 2.8125653 11.237303 19.249306 -1.732894 3.2242074 2.7329605 -0.17354123 0.23629797 -7.9635243 -8.597926 -3.013534 7.7621126 6.750517 -6.6198006 -0.43978557 -3.6508577 8.230569 -0.108769424 3.8821487 -0.64714634 13.871213 -6.1066294 4.646777 -11.191788 2.2019262 1.773614 4.2116346 5.0651183	4-hydroxymidazolam beta-D-glucuronide is a beta-D-glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl group. It is the glucuronidated conjugate of the midazolam metabolite, 4-hydroxymidazolam. It has a role as a drug metabolite and a human urinary metabolite. It is a beta-D-glucosiduronic acid, a monosaccharide derivative, an imidazobenzodiazepine, a member of monofluorobenzenes and an organochlorine compound. It derives from a 4-hydroxymidazolam.
57506228	5.155534 9.635075 -2.1558852 -3.0859478 -4.6906366 -4.752853 -9.563808 -2.331222 -1.9940962 1.9966737 7.8138833 -5.8790035 1.1108187 9.771791 1.0624151 1.6791822 8.427662 2.7334244 -5.4962363 5.3136654 -2.3486269 0.12414472 -4.6095896 -4.093419 -3.9422712 -2.911387 -1.2098552 10.464796 -3.883971 -3.8247669 0.984449 -2.3258343 -0.89137745 5.99549 4.161044 1.2493415 0.34124157 4.444592 -1.5708019 -0.1579755 -4.237338 2.3188586 6.6955705 -5.456348 -0.13266638 -4.372472 2.987309 -2.8169243 -2.4979212 0.265251 7.9852357 -3.7030926 0.7680155 2.1628404 -2.8918433 3.1343048 -1.1097274 1.086368 -4.2355905 -0.6259691 3.5807285 -3.6056929 -4.3710275 10.64148 -1.1987274 -1.3431437 -0.7229128 3.1838493 0.67752075 0.43591732 -3.2772593 3.191198 -3.4081347 -1.8845007 2.693329 -2.5194995 -2.812688 12.156392 7.458451 11.067728 -0.07713482 -4.876646 -0.2965481 8.178232 1.115178 -7.2317595 1.2029812 -3.564184 12.212921 -4.1444373 -0.010771379 -2.674976 -3.7175345 2.9703956 -2.943281 8.069565 -3.2719297 1.3690428 -6.381636 -0.4012078 -1.1375054 -8.4988 -6.908372 -2.0268042 4.156352 2.5856864 -0.64569664 -10.455303 -3.1017644 6.3640633 -1.1435157 -3.289453 -2.0384698 0.021015838 10.341993 -2.8232274 0.0055124983 -0.7872466 3.0440433 4.2308984 0.30317748 0.3345171 -7.013693 -0.38815966 9.845559 -9.750788 8.739104 3.3572145 3.5888608 5.571633 2.4666924 -1.2746146 -11.851957 4.2318177 8.023683 3.3605106 0.05684389 0.23514822 4.5519023 6.943305 -3.9038458 -0.978004 0.12916976 1.2350662 4.550538 -4.135495 -6.069574 5.654702 -1.6789519 3.0064101 0.91829574 0.24089439 -10.1487055 1.9038887 1.1866186 -0.31707907 2.531498 3.1283672 4.3512244 -4.8435316 -3.123416 -0.80710095 -7.87736 -2.5730948 -2.6991 -2.920205 11.908374 4.4878607 -5.9036016 -3.6261272 -2.0931208 2.905106 3.8415833 -1.4392914 0.4122704 -1.3856547 1.3836849 5.780215 -5.1710987 2.3446033 1.7927643 0.052468494 -6.6529818 -0.64523935 5.285064 -3.2442744 -7.033607 6.146035 -0.84100014 3.1332397 8.776997 1.9351981 3.1176999 -5.9545193 -3.0104325 -0.32026303 7.9010997 -2.465485 1.441642 2.1589866 3.5802834 -2.114437 2.9674344 5.269112 4.9810867 4.671409 5.4894676 -1.663317 4.006221 7.0368958 1.4726408 1.4773812 -0.71429276 -1.8111291 5.616896 -0.28986976 -0.7807468 -2.5682151 0.309535 2.2385502 7.8422647 -9.186938 -2.9625092 -4.879202 -6.7967873 -5.659898 2.7436335 -2.4081063 1.8704108 0.46748072 2.9728966 5.623588 3.133363 -2.7986176 2.4124103 2.6710625 -0.7802642 1.509363 -1.1913004 -4.2317023 -0.3937114 -4.530877 -6.080228 1.583179 -6.1104083 -4.7730703 1.2945013 4.278612 -4.3847446 0.18860416 6.339852 4.7535605 2.9883065 -2.6908653 -1.8778708 4.1369424 2.5674813 -4.8768344 2.116212 -4.894198 -3.8216934 -1.0334771 -6.9258614 1.7947736 -6.7853813 -2.8984456 -1.6535442 -1.102102 4.394183 1.6976734 2.4764376 -2.7084045 -1.6047047 10.764397 8.811665 -5.096624 0.18472868 2.9427843 -5.5536914 -4.7420907 -12.175009 -6.251153 -8.689874 5.2647085 4.104542 -4.1426826 -1.1334207 -0.60344833 4.974312 -2.4723592 2.8507404 0.350081 12.610821 -1.9662408 0.32734936 -7.8811812 0.7581961 -4.167789 0.1438288 7.4073086	(-)-minovincinine is a monoterpenoid indole alkaloid that is (-)-vincadifformine which carries a hydroxy group at position 19R. A natural product found in several plant species including Catharanthus roseus and Vinca minor. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester, an alkaloid ester, a secondary alcohol, an Aspidosperma alkaloid, a tertiary amino compound and a secondary amino compound. It is a conjugate base of a (-)-minovincinine(1+). It is an enantiomer of a (+)-minovincinine.
14605557	3.8778505 5.8789635 -0.75063115 -0.92960095 -5.435963 -9.303594 -4.8234 -2.104671 4.9528465 6.4957147 2.2697928 -3.9882815 -2.897858 8.217764 1.7859311 0.37138093 12.683972 -1.9078565 -10.58947 4.995218 -3.2633457 -12.126332 -7.2017393 0.25574946 -5.5285797 0.5888744 -0.16596481 9.2603035 0.9061154 -3.3763177 1.1181062 -0.6203949 0.231637 7.0946436 9.5636835 -0.50917864 -1.6976488 5.0858707 -1.883378 0.08105204 -5.744539 3.6125264 10.454092 -3.8105667 -1.2990972 -4.9994726 -0.45528638 0.054436073 -3.1684134 4.277667 8.406634 -3.147236 5.755061 2.0756972 3.0021753 8.773531 -2.6388304 5.363728 -0.92184514 -1.214806 8.591554 -7.0910845 -4.655169 10.784897 -3.4997509 -2.1425788 5.4321985 6.13546 2.2859364 -1.6408516 -3.6380157 1.9490998 -7.273021 -1.3065312 3.18266 -5.036249 -2.3352332 9.908872 3.73015 6.7934527 -2.434005 -3.1037457 -0.08018163 7.987526 3.2527306 -6.4360313 4.271916 -2.7029297 7.9583225 -2.5271614 3.0675423 -1.1821645 -3.7159772 1.5533627 -3.7864377 2.4733036 2.4612012 2.558712 -5.1471057 -3.8318665 3.572904 -7.366301 -9.398488 0.47432292 8.629745 4.8862076 -3.039275 -5.289638 -3.5294664 5.9302154 -5.4627676 2.7776582 4.0684958 -0.67640984 8.628842 -5.584581 -1.1771353 -1.496133 8.4713335 5.4750257 2.3747437 0.7049896 -5.513617 -3.0585132 8.395447 -9.812785 9.325982 3.0817158 -4.8769374 6.950414 1.3028883 2.4675376 -8.838079 4.4287915 14.336462 3.9259086 4.053629 2.8043473 8.327152 7.4447227 -2.251958 -2.4736004 0.5769296 3.5345702 6.369641 -5.4331064 -6.289444 5.3505297 -5.507266 -1.649769 -0.7318726 -1.0955552 -8.229185 3.563789 3.9507828 -0.23417649 7.9917564 4.480683 5.145767 -4.2570376 -6.708786 1.7166721 -2.553424 -2.6588614 -6.1546626 -1.6776639 14.859897 3.9850736 -8.824126 -5.8677607 -0.632849 6.0331774 3.9767807 -1.1210296 -2.0587602 -3.4110217 2.124421 5.266857 -0.8686447 5.065423 -3.0915413 3.1387632 -8.052307 -2.0692427 3.6435752 -1.5189205 -6.999884 1.646112 5.184691 0.9951256 7.7881126 3.2213593 2.489613 -2.2584891 1.7372905 1.094031 9.808025 0.15119381 1.9325622 3.9317157 0.82613 -1.5600717 2.9332566 9.779482 1.8152695 1.6650234 5.915707 -2.0808218 4.35757 5.455088 1.2078735 1.7185129 -3.374183 -7.121501 3.5227532 2.3919091 -2.4541318 -2.410138 1.657168 0.063790426 3.2369945 -7.114046 -3.1436918 1.9875273 -2.7650132 -8.012904 -2.5486844 0.67620426 1.6241547 4.0665145 2.2405968 3.1798847 4.5038996 -2.09678 0.18603405 3.2842233 3.985404 0.093675524 -4.0561166 -8.415362 -4.1761923 -1.7805482 -7.2881293 2.8840294 -3.271229 -5.270924 -0.3640668 1.9977411 -5.164529 -7.39139 3.9003973 2.0073555 -5.2470384 2.9939268 3.1402893 8.378572 5.628988 -5.0266547 0.5541009 0.48193258 -7.2699413 -1.5732992 -2.4742198 0.009942174 -5.0298386 -5.3314576 3.406048 -1.5529337 3.6610563 -1.4984425 0.803022 -0.4426193 -2.8426213 7.625407 6.6333575 0.7274083 -0.85984427 3.3585167 -2.1287284 -3.1220148 -9.692326 -3.647759 -1.0648341 2.40381 0.45890135 -5.802381 -9.821208 -0.3427611 7.3301306 2.448287 4.2812514 -3.7195296 14.1044655 3.0837066 -3.0174417 -12.751306 5.0469685 -4.933842 2.9497805 8.040404	Gibberellin A68 is a C19-gibberellin, initially identified in Malus sylvestris. It differs from gibberellin A1 in the absence of an OH group at C-7 and the presence of a double bond between C-3 and C-4 (all gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
15694667	1.4407668 5.2459126 -1.0943811 -3.5402327 -5.6546574 -4.3737965 -3.780355 -0.080585174 -1.7389615 5.821892 10.215825 -5.506878 2.6662245 6.2354164 3.472138 -3.0454574 7.439595 -1.1793995 -10.142424 3.281279 -0.74447805 -8.554021 -3.8191814 -3.2380693 -5.190943 0.22455591 1.7551404 10.314845 -2.0886543 -6.89731 -1.6071703 -1.3874004 0.04595116 4.7795196 6.9698772 4.565575 0.045504905 3.8035975 0.41569063 1.7771833 -1.2897179 1.3999474 3.9928718 -5.173874 -1.6297718 1.5675322 0.41449493 -1.9588501 -1.8251408 1.0426384 6.0694346 -2.2721403 1.1967592 2.921432 0.5843186 4.790244 -2.3675795 2.7114177 -0.7122546 -2.5425656 3.6899655 -1.8413972 -1.8013988 7.145876 -3.6264572 0.7152884 3.4116325 4.4046335 0.6755519 -3.3462508 1.5101056 1.8921819 -7.161848 -0.28826225 0.30583072 -1.7183002 -3.8025682 7.156723 3.9356256 4.5225487 -2.5046792 -2.351811 -1.105215 6.4457464 1.1395904 -3.550334 -2.2562463 -3.0361001 7.6697826 -3.1312444 0.694865 -1.0021906 1.3366032 1.4731206 -2.4572952 3.3178563 1.6655395 0.5811039 -4.547351 -0.23408528 2.8657289 -6.5601697 -5.683166 -1.8937762 1.7100945 2.365144 -1.6179312 -3.4435697 -0.026112214 4.155364 -4.3758903 1.9943393 -3.3284605 -5.3458095 3.9542725 -2.4606435 -2.7778046 1.3784881 2.3648756 6.7937346 2.264014 0.40850878 0.25297108 -0.46161497 4.4059014 -7.5978956 5.8371606 4.1491694 -2.1648023 4.835601 0.9119929 -0.40962446 -7.159599 0.7560805 7.177905 2.6668265 1.4823592 0.07280213 10.188917 6.9587126 -1.5373126 1.1206259 -1.2691486 3.2519932 3.467727 -10.057517 -7.122095 3.506483 -2.1860433 -2.3472192 -2.3170483 -1.7823728 -7.632432 2.8200161 2.4956577 -0.76846945 2.4018931 3.9608448 5.084957 -4.7302265 -3.4845154 3.9022088 -1.2437735 -2.8075192 -0.44410825 -0.16337155 7.2075014 4.875433 -6.0339565 -1.6963766 0.7490901 6.50618 0.88001907 0.8812188 -2.3869503 -1.6785549 4.3065624 3.6496449 -2.1656559 0.57519877 -0.96532285 -1.4001789 -9.686136 -0.8937477 1.658506 0.28328228 -8.583054 3.6643808 -0.9548351 -0.09939034 6.1016135 5.031455 3.419534 -3.211994 3.4946227 1.9402901 8.751859 -2.288549 2.0638015 1.3413843 0.867905 0.35675994 1.367152 4.946681 -0.067579955 0.21334143 4.342195 -2.8247504 4.6616616 1.7531233 -0.27917606 3.8964236 2.0192437 -4.641665 5.9176207 -2.047008 -1.0952362 -1.1213562 1.9394263 2.4056122 2.1493351 0.28035802 -3.7924209 1.4028062 -3.2879868 -0.00921911 0.96375895 1.8297398 1.1923268 1.4015679 1.0983158 3.7939649 0.3759035 -4.079266 0.32312182 -1.0151465 -1.0778818 -2.4996197 -4.350555 -6.7090764 -2.4757087 0.32081747 -3.6754293 0.7474704 -2.3402705 -1.8258722 -0.95864546 2.1379383 -3.6037753 -0.5245938 3.1050649 0.7132211 -1.3180382 1.3412747 -0.4471385 -1.0453725 4.2236776 -0.13477352 1.110961 -2.4340072 -3.404884 -4.06529 -4.6289444 1.1071603 -3.1237047 0.28677216 5.282176 0.36747888 2.40054 -3.3618836 -0.13047183 -0.77030164 -0.12738681 6.964214 0.8874621 1.8749058 -0.56472516 4.9720063 0.15931195 -2.8664277 -9.152226 2.181654 -1.1763402 1.6768739 1.2781334 -1.0417016 -3.704961 2.4117265 4.454035 4.262103 3.7208676 -0.498434 5.604481 2.026502 -1.8070483 -5.032025 2.6874309 -0.12172371 3.249975 4.1268167	7'-hydroxyabscisic acid is an oxo monocarboxylic acid that is abscisic acid in which a hydroxymethyl group replaces the methyl substituent beta- to the keto group. It is an oxo monocarboxylic acid, a primary alcohol and a tertiary alcohol. It derives from a 2-cis-abscisic acid.
14285	4.142008 3.226139 -0.2822545 -1.0852137 -2.1208487 0.30543986 -2.0153027 1.1629757 -1.5845648 2.0890484 3.485624 -1.6442329 -0.18063624 1.2640533 -0.83858293 0.27676395 1.4930866 -0.21090399 -0.69179475 2.3100452 -3.0579193 -0.4306621 -3.5558293 -0.5209044 -3.7405102 0.32200378 0.014300436 3.7955878 0.21941662 -1.4279629 0.009632379 0.5093951 -0.030261323 1.7585448 3.7822585 -1.063221 0.287007 0.7213526 0.777377 0.31482366 -3.6349447 -0.620888 3.6370575 1.0483621 -0.36989683 0.9928367 2.6848042 -1.836418 -3.699149 -0.10271825 3.6093426 -0.6584294 -0.34537762 0.27310884 0.6799084 1.8565781 1.140484 1.4958826 -2.1544232 0.72083044 2.906303 -1.6732965 -0.73679245 1.6607091 0.280022 1.8523703 0.93592024 1.599976 1.585614 -1.5259315 -1.1449009 0.055592053 0.8366003 -0.5516641 0.5697405 -2.2529671 0.30322918 4.3637414 2.5556722 0.6539976 -2.9637074 -2.9061592 -1.0456383 2.8604693 2.6631746 -3.6995828 0.3242833 -1.7897255 4.6750655 -1.058917 0.895342 -1.4550357 -1.3958819 1.3802282 -2.0423927 2.9857357 -0.022854306 -2.6172328 -1.757675 0.42978537 0.35102135 -2.2380183 -2.5054634 -0.41286862 0.8610221 0.43747938 -1.9326105 -2.0543318 -1.0266017 1.8408586 -2.4866283 0.57720214 2.3647664 1.445835 1.9008168 -1.4107523 -1.8677218 -1.0465627 2.4185004 2.497659 -0.11480733 0.5684348 -2.4179113 -2.4775844 2.1169662 -2.3016932 2.8574615 1.5607636 -0.048623204 1.7806617 0.384314 -0.76890117 -4.97533 2.9618917 1.9128606 0.743444 3.2894979 -1.677177 2.113443 1.3551123 1.72393 0.5002198 0.40196717 2.642833 1.1891081 -0.016503327 -2.3388643 5.8314486 0.7089595 0.9835631 -1.0806913 0.25609463 -0.5776525 -0.6091393 0.77567965 -0.4163506 1.5102774 0.72305757 0.5371628 -0.46157652 -2.139784 -0.2780889 -4.06239 -0.2890677 -2.8428955 -3.7919078 3.8608224 2.3952103 -1.2287474 -1.8116589 -1.2316748 0.022123732 1.3716093 -1.7571411 0.4566787 0.09830545 0.45273715 1.9917624 -1.4863234 1.0006315 0.6631175 0.6300192 -2.3860736 0.7853173 0.5322248 0.60693675 0.15555735 0.14545152 -0.63323945 0.91474235 2.743552 3.7992165 2.157046 -2.120363 -2.977847 1.1724365 1.1357887 -0.6602791 0.3696491 1.4505416 0.83901465 -0.30139858 2.422934 2.994682 1.8524681 1.4029477 0.8734024 -0.28133112 -0.8543584 4.3525243 -0.04852278 -0.40939593 -0.9325228 0.9736552 2.6272702 -0.62183696 0.15668377 -2.9100273 -1.3278043 2.0411868 3.1770458 -1.95257 -0.84160835 -2.1823242 0.44160363 -2.0514252 0.9216788 -2.733185 -0.64122057 0.46858034 -2.5190163 -0.45744526 2.2594044 1.7910823 1.3232561 1.7691436 -1.4120233 1.9450717 1.512816 -1.0166706 -0.849808 -3.5232255 -3.1342525 1.2880039 -2.2897072 -0.06862107 2.8483093 1.3093953 -2.9443088 -0.20409408 0.9670595 1.7175536 4.1776385 0.43683434 -1.8271768 1.8442639 1.8995346 -3.1118243 -0.21622041 -3.1082895 -1.7541298 1.7033311 -0.94859725 0.6422851 -2.2699077 -2.2064757 -0.4904824 -1.0196025 3.99273 2.8785594 -0.4447698 0.7688682 0.6707807 2.274884 3.7895951 -2.9697976 -0.18031308 -2.1765018 -0.83526677 -3.0567424 -2.9217477 -2.723439 -2.189894 0.32996124 1.3550407 -3.369588 -2.4080389 -2.1171753 1.3091965 1.4609077 2.0856786 0.29923093 1.5990213 -0.7408233 2.0069408 -1.8057442 0.27622366 -1.162849 -0.94985396 2.1563625	Nitrocyclohexane is a C-nitro compound that is cyclohexane in which a single hydrogen is replaced by a nitro group. It is a carbocyclic compound and a nitrohydrocarbon.
27195	-1.5196197 4.35531 -1.0035248 -5.4169436 1.3011094 -6.1079535 -4.7309465 3.760693 -5.216338 1.0369203 3.5622919 -2.414233 0.84907347 2.5650673 3.2776546 -2.9371405 1.6387323 0.78500503 -6.2178307 4.4621415 -4.2401285 -1.8233874 -1.0419858 -5.356423 2.128161 -1.593104 -0.14751291 3.4657252 -0.5736759 -4.2342277 -1.0616496 -1.9649916 1.6118995 0.80337644 -1.3484018 4.4742155 3.4749665 1.8956529 0.032640047 1.5781072 -3.94749 1.4361469 1.65527 -2.4794211 -1.6892931 -1.263962 6.1564574 -3.1069546 -2.9849648 2.924221 7.237355 1.5979087 2.067347 3.2479715 -2.5510192 -1.4213427 -0.57617533 -3.3541076 -4.7957134 0.5642428 1.2364539 0.46907175 0.15539679 0.40360492 -1.6888535 4.6918855 -0.51554215 -0.4791078 -2.3722036 3.109586 0.2265684 2.3725898 -3.844539 0.50848234 -3.207476 -0.5987123 -2.3652782 2.2891119 4.100356 5.89877 0.046838343 -2.168559 0.3012312 0.38299945 -1.2552396 -2.2836604 1.6525716 -2.2453988 5.05778 0.7160123 -1.1428821 -4.9599447 -1.4033909 2.96327 0.67678916 1.6279284 0.26706707 -0.4554895 -7.0125947 0.577517 -1.3013064 -1.9210031 -3.9656258 -2.9671946 1.9424366 -0.2632593 -0.0636071 -3.9093845 1.4243083 0.64181364 -1.7979113 -4.514077 -3.9298239 -0.4242237 3.616784 -3.0943942 4.069965 2.4709687 -0.3245942 4.3119965 0.62670743 -2.507596 -3.2182038 -0.5324753 6.893378 -4.344392 2.9572883 4.2840257 0.57310957 -0.7476586 6.093756 0.45815602 -7.0180707 3.6542778 4.1661577 3.1211069 -3.6857426 -6.75518 0.6016316 3.4492664 -0.7984941 -0.79026604 -0.78903735 2.4332042 8.748813 -6.5939145 -0.49670303 1.4064549 -4.343605 1.1618763 7.91677 -5.4659157 -8.680576 2.1273277 -1.0043124 -1.3256582 2.7908902 -1.8891513 -0.69856334 -6.2253675 -0.9532608 -1.4012812 -3.9373147 -1.7175161 4.3127937 -3.2273142 9.119864 3.1354625 -2.6867108 -3.5692282 -1.0337254 -2.2679763 5.7654424 -1.1648122 3.957771 -3.7409098 4.2773533 -0.1382266 -7.0105743 -1.1176018 8.280041 -0.39227083 -3.7293262 0.82964575 2.7156296 1.1381204 -6.279798 3.929818 -2.4852207 0.3848505 5.529013 -2.8668206 -0.7339605 -2.9123955 -5.852953 -3.2288346 2.5546503 0.5162213 -0.46819538 -0.81070125 -0.5529498 -9.926945 1.246573 2.5164359 -0.81216055 -0.088892356 1.6004043 -0.9283916 4.683006 2.9626262 -0.7487847 6.760214 1.4770573 3.0854528 5.1118765 0.10086917 -4.84558 2.175367 -0.47160703 -1.9125214 3.0270822 -4.2032876 -6.289087 -1.599177 -5.981367 1.4762341 6.2892504 -1.491479 0.820308 -2.2382061 0.582768 7.646183 0.72817177 -1.5853567 -1.456127 0.19247608 -3.3004434 -0.06501024 0.7735034 -0.4428251 0.6640775 -2.8089528 -3.351124 -0.41716057 0.25171584 -2.365423 3.201842 -0.47286788 -4.898121 3.326486 1.5639275 6.41263 4.4004874 -1.3704882 -5.6406536 -0.29270327 3.8742142 -3.6480656 3.014947 -4.829826 -2.1309829 -2.4195793 -2.5695732 1.664812 -4.363792 -1.4798229 -1.0684714 2.5136828 1.5523689 3.112722 3.2071824 -1.133417 2.299188 6.9974933 7.6091323 -5.0707226 1.8928841 4.5099845 -0.027272671 0.42135453 -6.5629616 -5.7409196 -4.848129 5.6627398 3.381318 -1.3666034 4.9640565 -0.7557632 3.2193422 -1.6440289 3.3052135 -0.2174542 4.4043036 -2.7349222 1.5111115 -3.6486983 1.6314579 1.0234815 1.4543805 3.9084516	Benodanil is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of aniline. An obsolete fungicide once used mainly to control rust diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an anilide, an organoiodine compound and a benzanilide fungicide.
168060	0.85288006 0.90059507 -0.14026545 0.043079823 0.2783388 1.1642525 -0.110993356 -0.3870417 -0.38483942 0.36788687 1.3484919 -1.1406798 -1.0017304 1.3967547 0.41792235 -0.9746748 0.10065862 -0.14561675 -0.8287001 0.5801688 -0.3062268 0.7890769 -0.08437232 1.0296634 0.30518365 0.38409677 -1.0289779 -0.47910124 0.20038155 -0.56608695 0.29865688 -0.79770076 0.29385918 -0.053154632 0.5024898 -1.1707599 0.06750195 1.2927955 0.22296572 0.616983 -0.8009763 -0.45897108 -1.4825501 -0.32651144 0.4726057 0.87989104 1.0661898 -1.4358643 -0.3773693 -0.5264553 0.4249904 -0.16315404 0.68418634 0.03692916 1.0375671 0.70668006 -0.56786644 0.069221996 -1.0804124 0.106698945 1.110835 -0.48119646 0.17181255 0.014343277 0.18435028 0.4447894 -0.19742683 1.0385816 -0.8044344 0.31993797 -0.16356447 -0.66914725 -0.982286 -0.19347389 0.5165895 -0.33028328 0.16477075 0.039086044 1.2702255 0.3504309 0.048906535 -0.6532603 -1.273326 0.3486768 -0.48067746 -1.0144585 0.47849476 0.72807777 0.61505395 0.9215099 0.0058325976 -1.1544827 -0.47949147 -0.15510052 -0.8644066 0.8307278 1.0137734 0.16519868 0.5310462 -0.15259126 1.3001302 -0.78787386 -0.8892949 0.2582501 -0.37680557 -0.6020561 0.60464835 0.5690836 1.0417868 -0.5593748 -0.8180816 1.01173 0.95254457 0.5232163 1.222961 0.60951674 -0.088716544 -1.589474 -0.58085835 -0.10985366 1.0600199 -0.6874226 -0.72254086 0.08709135 -0.3094461 -0.28234032 0.48176077 0.27035215 -0.032753184 0.5426935 -0.59505194 -0.0037248582 -0.023308584 -0.41828707 -0.078817636 -0.0026333034 1.4815214 -0.32096472 -0.066101894 -0.6786913 -0.7704772 0.011501655 0.15853168 -0.53866917 0.34993964 0.88349503 0.31033328 0.3384823 -0.04215052 0.06300316 0.36329854 -0.43618762 -1.5326669 -0.42777064 -1.1016433 0.8209713 0.64536667 0.17349757 -0.40834868 0.6002374 1.0199816 0.0750362 -0.66776353 0.03086941 0.96133035 -0.30103716 0.5735898 0.29850483 0.071132526 0.32459578 0.66528386 0.22343694 0.24331385 0.48392227 0.2581202 0.63405997 0.6181331 0.04742469 0.36044538 -0.5311498 -0.3268981 0.0045467913 0.12452454 -1.5458927 -0.0075787436 -0.38428962 -1.2559007 0.8718886 1.4205836 -0.020619102 0.9768317 1.4222527 -0.41272232 0.58395624 -0.9429307 -0.33357358 0.7249572 -0.071705244 -0.0034274906 0.4680855 -0.23890725 -0.97335666 0.5467909 0.9315316 0.18374723 -0.20420603 0.10961635 0.5937841 0.93265617 1.5963123 -0.93503195 0.6883379 0.24888021 0.2220597 -0.027184166 0.058784753 -0.17948061 0.92034554 0.3397299 0.09867026 -0.120429516 -1.9050431 0.29985535 -0.21351701 -0.333664 -0.9753593 0.32954448 -1.2239165 0.8989624 -0.13943723 1.3580346 1.1523768 0.37387216 0.8951824 0.26367468 0.30175835 0.1894939 0.6050658 -0.022226691 0.25404388 1.1000354 -1.4087663 -1.0238574 0.19628206 -0.22916076 -0.41558242 0.43609506 0.5129927 -0.8666383 -0.5286829 -0.39398763 1.1492064 0.88329613 1.7992779 0.48142636 0.7101287 0.08200496 -0.48593605 0.6348415 -0.2995629 0.6069746 0.4512821 0.6562022 -0.014468836 0.48987177 -0.17688578 -0.99827886 -0.364926 0.27227214 0.8062768 0.8037851 0.003152907 0.77302957 0.8713464 0.948421 -1.0123382 0.7700323 0.07415094 -0.43386114 -0.048901815 -0.03928238 -1.3590769 -1.3525734 0.64754844 1.1499531 -0.75310874 0.3657924 -0.60635144 -0.7411871 0.042058956 0.6728214 -1.176609 1.0914093 -1.6529844 0.12876654 -1.0904803 -1.3771293 0.22401541 0.9707463 -0.9608668	Magnesium dichloride monohydrate is a hydrate that is the monohydrate form of magnesium dichloride. It is a hydrate, an inorganic chloride and a magnesium halide. It contains a magnesium dichloride.
5328791	-0.67246264 2.704565 -1.1610003 -1.5628682 0.03902091 -4.9606752 -4.5255547 1.1435385 -3.3326132 2.5546422 3.6712837 -3.6667936 3.3070297 1.9373405 1.5954635 -1.850535 2.8992684 1.1864475 -7.380857 2.877987 -0.04487163 -1.4428116 0.044802047 -6.027904 -0.43024397 -0.8569258 0.7964028 4.960662 -2.4039598 -3.8753567 -0.8792766 -0.76939386 1.6548607 2.8351138 2.001039 1.8100607 1.4632633 2.1096926 2.2172658 0.12486227 -1.4594618 1.5356756 0.35336223 -2.5671654 -2.1592565 -0.882524 3.7369838 -1.5225105 -1.7978038 0.89318246 5.467029 1.6698891 0.6449206 2.7763345 -1.7872453 0.20876971 -2.4586184 -2.1525292 -0.6917745 -1.2970673 -1.5001072 -1.0814027 -0.3474568 2.0076454 -1.5623263 2.4691596 0.71753836 -0.6834179 -0.5664952 2.1390193 2.6303055 3.1022036 -2.696019 0.49253577 -4.058977 -1.545042 -4.673625 2.3541212 3.9941645 4.7723384 0.6551389 -2.585204 -0.9457859 2.6627088 -0.72247624 -2.4428935 -0.557378 -0.86735404 4.0756598 -0.26375148 -0.8666161 -5.0484567 -0.0959826 1.9623595 0.5960363 -0.5764301 1.6385303 -2.0803108 -5.0883384 0.5462572 1.8273423 -1.83144 -3.3118887 -1.910519 0.75045896 1.4443004 -0.2687442 -1.8541769 0.5370727 1.5785918 -0.7833444 -1.9705622 -3.1376443 -2.9267533 2.7659435 -1.6762716 2.1670587 2.4940214 0.3998369 3.978339 1.1176485 -2.607344 -0.60337853 -1.6440593 4.092434 -3.2144163 3.5665503 4.10889 -0.64039505 1.6271346 1.8400568 -0.6032462 -4.8766546 0.5337285 3.9840016 1.7085034 -2.2480369 -3.374249 3.2560613 2.4804637 -0.6024456 0.6976772 1.6737407 2.2754798 6.3248405 -6.0308523 -2.9548852 1.8300736 -3.8999703 0.9323861 3.448205 -3.3363092 -5.1334295 1.9779203 0.59086263 1.2717496 1.5823185 1.3806579 0.786921 -2.8284864 -2.1927395 0.020691816 0.5113168 -0.8511568 3.1939683 -2.3100562 7.459408 4.0574064 -1.676094 -2.9399507 -1.6012082 1.2948108 4.6117845 -1.4622499 1.9491146 -2.0336235 4.677268 -0.74802303 -4.485768 -0.76671726 4.546881 -1.6595998 -4.1830425 -1.7078382 2.138141 0.47646084 -5.7958922 -0.13513204 -0.58690846 0.18603872 6.203673 -0.18492334 0.25240737 -1.322696 -2.7242444 -0.14968354 4.0825167 0.057000056 1.7286009 -0.8516999 0.26361507 -4.0871925 1.2935402 1.3652462 -0.013781954 -1.7234582 0.86559486 -1.534165 4.929727 1.0118383 -0.6158669 5.239945 1.9775397 -0.46668375 5.0422225 1.3236996 -2.3934178 1.8415096 2.747535 -1.1397392 1.6721568 -2.115282 -4.736696 -1.0563976 -4.4825697 2.6418831 1.8826882 -0.004056096 0.13409193 0.25584078 1.3653415 6.714939 -0.7596519 -1.0743105 -2.2274315 0.40419897 -2.52706 -0.15800335 -1.5827091 -2.130206 1.4178944 -2.2224524 -0.8264019 -0.40639967 -0.5834272 -1.8485041 0.6843333 -0.7897893 -3.559793 2.4956229 1.2440894 3.5572407 2.3754983 0.8598178 -2.0609534 -0.20215312 2.7826273 -3.571342 0.5869931 -3.857247 -1.3215151 -3.5608103 -3.487933 -1.1145749 -3.349639 -0.6699583 2.2206619 2.0380583 1.1755111 0.11381973 0.6639069 -0.518944 1.4428505 7.294043 4.9630065 -1.9076763 1.032698 5.0419374 -0.020069681 -0.10527275 -5.6061153 -3.5942864 -3.6314757 2.3133473 1.4194114 -1.0961099 2.454952 -1.1252273 2.3409443 1.4328101 3.0526693 1.2326431 3.436661 -0.5848008 0.8918532 -3.420322 1.3076677 0.9658737 3.6605153 3.0251975	Alpha-cyano-4-hydroxycinnamic acid is a monohydroxycinnamic acid that is 4-hydroxycinnamic acid in which the hydrogen alpha- to the carboxy group is replaced by a cyano group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of peptides and oligonucleotides. It has a role as a MALDI matrix material. It is a nitrile, a member of phenols and a monohydroxycinnamic acid.
131708293	-2.5865898 5.661517 -0.44130352 -2.1214747 -0.1085251 -15.490165 -4.039493 3.764428 3.8061159 2.1120737 4.707981 -8.631792 -4.4696283 11.481491 6.4078174 -2.7264893 6.3303304 -2.633342 -17.866077 7.73776 -6.645071 -9.566863 -3.3765168 -7.5831313 -1.000503 0.8305731 -0.5719053 7.3636584 -2.3404052 -3.8510144 -1.4338818 -0.94251037 6.298835 6.440432 6.3162727 3.8469748 -0.88915795 5.9314303 2.6464827 0.05462423 -5.6785116 3.7270675 -0.95055115 -5.430226 0.58541775 -0.79882646 6.1919045 -0.5361413 0.12216345 11.542122 6.936877 -0.6534395 5.6031322 4.4583616 3.6754684 1.5081815 -6.6299276 -1.581131 -4.0097566 -0.8018747 -0.76296085 -2.6822546 -2.1032372 1.845755 -4.8782916 1.3638239 1.7852247 3.5856037 -1.733898 -0.06245318 2.5059776 1.8428047 -3.940068 2.189089 -2.2310503 -6.8556376 -11.35313 12.362479 5.9355807 8.266396 -1.7141268 -8.267631 -1.4350641 1.4966859 2.0526884 -1.5332114 2.1359532 0.22355402 8.380344 -3.984085 -1.3741533 -6.982511 -2.3024504 2.0583007 0.67055213 -2.1928763 3.3707693 1.602363 -5.45768 -1.4837191 0.75258636 -5.849759 -10.588115 -1.5539066 7.9358187 2.8895028 -0.18079868 -4.329141 2.4330082 0.3249077 -6.358599 -0.16078195 -0.9995457 -1.4930696 11.943958 -7.9825544 0.80459684 1.9988854 6.722849 9.559104 6.45022 0.55901736 -9.307871 -4.622671 9.340675 -12.619101 9.687177 8.558211 -8.000548 4.129306 2.9604642 2.8216107 -9.958895 5.5809617 17.181227 6.258344 -0.024724439 -5.6495047 7.196844 11.090182 -5.290468 -2.278104 0.86114496 6.7533493 17.121792 -7.4629846 -3.9295857 5.985324 -9.32719 0.85884875 11.826976 -2.2269223 -13.835521 2.433685 -2.4528177 3.6785288 11.248501 2.7195392 6.7804723 -9.400142 -8.358649 0.7703525 -4.645056 -3.897786 8.963696 -4.083019 19.91686 6.6277027 -6.898629 -4.610811 2.4885857 5.1112385 8.908126 -2.514279 0.9940993 -1.0582098 8.193572 3.7872913 -5.2490406 2.1252713 1.3781056 -1.0538247 -11.720783 -2.1892395 3.3301108 -2.138698 -4.666496 -0.97529876 -0.51200944 -0.37344554 10.407584 -0.30919743 1.4908843 2.6122246 -5.4279685 0.935222 5.366006 0.053870887 -2.2765896 -2.2148442 0.72721 -7.8438435 3.4178333 7.7162023 0.5724579 0.9051595 -1.0562879 -0.83334136 5.5496917 4.7313304 -1.1203244 4.712363 -2.3681304 -0.31552395 3.6891 4.869821 -2.8941052 2.4611974 -0.08539513 -5.1211567 0.133829 -8.967376 -6.401236 -0.90969425 -6.2338214 -4.588299 3.3482842 -0.8568432 3.1732612 -2.9815338 3.2335975 9.658408 3.8005126 -0.92995226 -5.141313 -0.14843161 2.9989572 0.9243422 -4.2067747 -3.8526902 -0.31318554 -6.7285004 -5.5269933 0.29940367 3.1703565 -1.6669334 4.503828 -1.9177184 -5.4386115 -0.47134864 4.137859 5.598948 0.2997868 2.3050644 -1.1850309 3.7939026 3.8518853 -9.269258 -0.6394452 -5.5041146 -2.8997788 -5.3825655 -3.851676 5.90308 -6.9162474 -1.637367 0.69592863 1.4649425 4.1762414 3.9053168 3.5821223 -2.1476362 0.98430055 9.972066 14.887049 3.3148549 2.5675695 2.4193525 2.4588494 0.8291669 -6.841097 -8.479469 -2.3843668 5.419813 6.685759 -6.541084 0.9344133 -1.8341126 10.373856 2.6952233 3.3622117 -1.8946824 12.720844 -3.121797 2.986181 -8.601058 1.0957527 -3.9406016 4.7424116 4.200361	Urolithin A 8-O-glucuronide is a member of the class of benzochromenones that is urolithin A in which the phenolic hydrogen at position 8 has been replaced by a beta-D-glucuronosyl group. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a benzochromenone, a monosaccharide derivative and a member of phenols.
16960	-3.910458 3.7743819 -3.5153558 -2.8812263 2.14846 -4.8291593 -5.324694 4.006709 -6.841048 4.1766047 3.3465228 -6.1121125 0.6789784 5.9659414 4.3782635 -0.9356689 0.44207585 -0.28088322 -9.36226 3.2166088 -6.3079233 -0.68933815 -0.52268195 -6.91803 0.08001017 1.0511341 -2.4794216 6.3151555 0.33200324 -6.071356 0.32351577 -0.25383833 0.67523515 3.712657 2.316055 2.929644 0.6580336 4.3667417 -0.5953542 -0.7888905 -2.6715658 -0.24954444 0.98121893 -3.9610677 -3.4319754 -1.9107027 5.9486623 -3.5671666 -0.10488757 3.361738 5.3383584 -1.6322476 3.906841 2.4547632 -1.3600315 -2.1721442 -0.83080107 -4.2266192 -4.2078514 -1.1639088 -4.4141555 1.1603178 2.0137584 3.248455 -1.6037827 2.5163243 -1.2612553 -3.5664704 -1.9412103 2.33215 -1.2483591 3.0420012 -2.6691787 2.3038187 -2.8808043 0.2943949 -1.5063467 4.029346 6.6148 4.5569987 0.6869304 -1.2667979 1.1731627 -0.05459086 -0.9511496 -1.6043606 4.3458605 -1.0076618 6.458328 -0.9303046 -1.0713034 -5.5453005 -0.9954009 -0.7153868 0.1405818 1.9067503 -2.6997118 -0.55203396 -2.085456 -0.085027784 -2.0795772 -2.4884412 -3.3090096 -2.9813747 1.9254407 2.61976 -0.43437314 -2.498906 0.06803788 2.4963012 -4.889986 -4.3656425 -6.5989246 -4.2764115 5.161619 -3.3194094 3.2883554 4.0988574 0.818133 4.81684 2.056696 -0.3905904 -5.4812565 0.13277642 6.4089484 -7.323602 5.444891 6.2165375 0.2015497 1.7406955 7.2295547 -1.3448399 -8.739007 2.4101868 4.9689207 2.6911104 -2.0964134 -5.925726 2.2493799 1.2462565 -4.357811 0.7057185 0.68182546 3.7333894 7.460716 -5.6126213 0.64534485 1.7062538 -7.420263 2.0163288 6.806404 -6.447586 -11.324091 3.0466466 -1.0201029 -3.2830224 2.7068062 -0.8438479 1.2912152 -6.009201 0.43581802 -0.84627205 -5.541886 -2.1919384 2.8153594 -2.4949548 8.445512 4.6351523 -0.4681774 -0.3702944 0.3222166 -1.3065479 5.87441 0.015529141 4.665071 -5.8552046 3.6729949 -0.88268507 -8.5228815 -1.7402178 7.0899415 -0.33279473 -3.4450552 -1.1459113 5.1855373 0.25078422 -6.161421 3.6580179 -2.443249 0.23840584 7.8848014 -1.1129564 -1.4928179 -1.7009668 -3.8154702 -2.743368 1.7241688 -0.14368325 -0.79595435 0.5166043 3.391016 -7.7703576 3.0294845 0.9163419 2.51816 0.11076595 -0.08836408 -1.2973403 4.2505035 2.5760615 -2.4149902 7.616376 3.7369022 2.5472314 5.3958173 2.5355806 -2.4651039 4.514914 -0.7170962 -2.3829792 2.083454 -8.957054 -4.8644705 -1.5778337 -7.4813657 0.25217888 5.227788 -2.4009535 1.1087195 -2.3882098 2.3226166 7.253733 1.0336384 -1.6961153 -0.2772668 1.7504687 -3.1126776 -0.12343162 1.4020014 0.040724322 0.40677488 -4.310651 -1.8128344 0.43422008 -0.869564 -1.1470494 2.8429544 0.43838876 -5.4168177 2.6464348 2.9904566 3.8798559 5.343961 1.0045108 -3.929938 -0.052019104 4.135937 -6.2328987 0.89736116 -4.2360225 -0.33448955 -0.1404884 -3.5754545 2.0671518 -4.7008696 1.0072994 -1.2890985 0.5485178 2.642647 4.7618246 0.7077685 -2.9900434 1.6105934 7.7823405 11.872816 -5.1442194 1.5301204 3.8545754 -0.28314388 -3.1508183 -8.0901375 -7.555866 -5.2623343 5.1402097 2.4038305 -2.1547782 4.892089 -2.554302 3.448808 -0.51843554 2.048399 1.9283266 5.8954287 -4.050429 1.5623493 -6.1204658 2.653522 4.003443 2.936626 1.7581782	Dexbrompheniramine is the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent.
20848962	5.6991034 6.0691485 -0.34572724 -3.6940064 -4.3527474 -10.048592 -3.630304 0.119202904 2.8491778 9.248131 5.2999053 -8.363126 -3.2811072 9.060308 0.9913708 -0.027253151 9.11584 -4.4141593 -11.930705 6.7229624 -9.366631 -10.485814 -9.857684 -3.2814403 -10.707934 4.9692235 3.4512613 15.512141 -0.46919197 -8.204671 0.58463025 1.1980627 -1.5183902 8.347285 13.836372 -0.2775663 -2.3992958 6.259658 -5.327413 3.2099314 -8.195368 -0.20173562 9.55396 0.048356872 -4.138896 -1.4444857 2.779652 0.25467739 -2.2681158 8.598472 6.585874 -3.392279 7.57605 -1.5119003 5.7978725 5.3584185 0.95758086 7.1235476 -1.5906829 -0.5236709 6.948643 -9.321693 -2.0033126 10.15714 -4.837632 -1.897085 3.7026074 4.821755 2.7409358 -6.5163555 -4.359188 4.3628716 -8.130863 -0.19507721 2.674408 -6.8687887 -5.250449 8.5627775 2.6462078 3.6105306 -4.326508 -4.206829 -3.0375981 7.733594 3.19297 -7.4270334 6.7988873 -2.0237248 11.324989 -4.4515433 3.8800771 -1.2182541 -3.2401228 2.5748537 -3.1631615 4.8299847 0.7380507 1.9072193 -3.5900345 -2.7615376 3.5149262 -7.6935534 -10.804523 0.49648452 5.649172 4.703679 -8.113782 -5.7523646 -5.3584704 8.419954 -9.82816 3.4398372 5.397035 -0.4641793 8.427123 -7.410761 -0.021140456 0.86764276 7.245267 8.691741 6.461548 2.6161554 -5.9651675 -2.9376643 5.6302853 -12.909754 11.628268 6.405053 -7.134899 8.020387 4.592567 1.6992853 -10.6181345 3.3710644 10.328745 2.1200902 6.9287925 2.4356406 12.373614 7.6950283 -7.945108 2.1284394 2.4489756 5.620178 4.6596255 -5.933891 -7.24999 7.6829076 -6.4521923 1.1893802 -1.4949819 -1.1799887 -8.278617 2.3674276 5.0575023 -2.041935 10.009527 5.673066 9.853261 -3.50748 -11.116813 2.8540866 -7.188644 -5.230164 -10.615592 -4.3085747 12.545132 3.3409138 -6.9028425 -1.9277287 -0.5797228 5.916626 2.3861737 2.4249303 -3.1357245 -3.3720102 2.5052283 11.528039 -3.2422187 -0.2883377 -3.5168362 6.105445 -7.9919224 0.7413342 5.101359 -0.4035924 0.28297246 -2.1272151 3.8498545 4.722012 8.971669 9.407237 5.0368905 -5.4870195 1.2346575 4.137821 6.884778 2.2134097 3.366363 3.491536 3.0874171 1.863863 7.5206165 9.288085 4.872086 4.4663386 3.0420966 0.64314264 2.6768107 7.2880483 0.5882652 -2.7345476 -7.2729454 -6.6107264 0.688871 3.1158354 -0.040182263 -4.0897827 0.7927295 -0.8124479 4.1907625 -6.377378 -4.477373 3.045984 -1.1346955 -8.783973 -6.279717 1.7294217 -1.4652281 7.1461616 -0.08657147 -1.2735269 2.90397 0.5597895 2.3979883 3.0642202 7.3591723 0.08469562 -1.8924758 -8.064203 -6.0740504 -1.4862028 -4.330482 1.5285267 -2.3239949 0.112816885 -1.8472507 4.649433 -3.0925293 -5.611449 5.6459813 1.5327874 -4.3409085 5.630553 1.3076533 9.4552355 6.014308 -6.3996053 -1.3480719 3.7044015 -5.749018 0.54046786 -2.7273524 0.39646107 -3.3931303 -2.23031 2.6934202 -2.421948 7.298567 -1.7705466 -3.1261559 -1.9272473 -2.122894 6.377744 10.603358 1.9315823 -0.7118772 -3.6760757 -1.5111539 -5.988163 -7.677397 -3.563198 1.5569897 -1.1412371 3.2395546 -8.477031 -11.863831 -3.8441343 11.293942 4.2391944 4.5471525 -1.5676364 14.370681 -1.3180503 -4.0117536 -13.679067 0.5205579 -3.039433 4.8221936 4.9385495	Beta-muricholate is a bile acid anion resulting from deprotonation of the carboxy group of beta-muricholic acid (i.e. the conjugate base of beta-muricholic acid). It is the major species at pH 7.3. It is a conjugate base of a beta-muricholic acid.
4107891	0.80491495 2.7480986 0.12246475 -3.72885 -0.32755727 -4.3445764 -3.0184822 3.2181923 -2.521677 2.2480586 2.7264338 -1.825698 0.2272329 -1.3975115 0.51387393 -3.658731 1.2414632 -0.41155553 -4.307536 2.6163933 -3.717465 -3.8745506 -2.7501996 -4.357843 -0.7125189 0.65460885 2.1737013 2.7909257 -1.4818932 -4.544384 -1.5036505 -2.3043716 0.8774463 2.8475268 1.0283768 2.7943642 1.5747083 3.7869585 -0.014916785 3.8952007 -2.579951 0.7048231 1.1654739 -0.6837895 -1.7134883 -0.81542647 2.3081348 -1.8498902 -1.8512887 2.0805135 5.023318 0.92339456 2.7272127 2.8788776 1.3509411 -0.39609885 0.66288316 -2.42261 -2.3604486 0.030967519 1.0387657 -1.3503128 0.80437046 1.202725 -1.0542098 2.054952 1.7632239 0.01538644 1.0236248 0.89820874 0.838182 1.7613456 -2.6258004 0.61525756 -3.032181 -0.9345257 -2.5771194 0.99211884 0.788682 2.938392 -1.5328991 -3.9787555 -0.34910846 0.8587207 1.1237869 -1.6668054 -0.68049896 1.5354676 1.9963498 0.20527689 -1.480383 -0.7101832 -0.6206396 2.3185713 -0.58785146 0.0018025488 0.752406 -0.98549557 -1.7030507 -0.4123851 -0.1287247 -1.5248268 -2.759643 -2.6545374 0.44166023 -0.12331134 -0.41851118 -3.1906333 0.9078514 0.37022424 -1.776526 -1.3604339 -3.1924102 0.15862364 2.7779005 -2.067027 1.2882292 0.41286495 0.19992718 2.991988 2.478224 -1.9008583 -1.5329976 -1.3504633 2.266461 -3.864214 3.0962484 3.1130848 0.11277262 1.5721165 3.5794303 0.30196202 -2.7253926 3.4165015 3.1658401 0.81771374 -0.72417253 -2.6781569 3.6182168 2.0508916 -0.20431185 -1.7025224 -0.05999905 3.7052977 4.883673 -4.3520403 0.5135316 2.1623628 -2.886699 -0.2192699 3.4242227 -1.1193573 -3.5385883 0.12096382 -0.09017746 -0.6905899 3.2738008 0.6488817 1.5306824 -2.8405347 -4.421175 0.06467869 -1.1863275 -2.7257526 2.7209647 -3.3736067 5.110465 2.5352702 -3.7928615 -0.8898074 -1.1365792 -0.3661609 3.1746356 0.61174625 1.0337294 -1.7894785 3.1927693 2.9077573 -2.5357876 -2.3732119 4.515045 -0.49425948 -3.2679677 1.1477429 0.9144287 0.91728854 -2.6614575 1.5553609 -0.06078893 1.7670321 3.6694725 0.058788896 0.1407968 0.08915219 -3.5837724 -0.80078185 3.3992615 1.421844 -0.27872372 -1.2326251 -3.40776 -3.4509175 0.6608938 4.4442487 -1.3539547 -0.7994622 1.9361371 1.5757047 2.731685 2.9160547 -0.5199236 1.2429837 0.32726288 -1.3815544 2.9773555 0.2135397 -3.4612913 -0.70495796 -0.111272044 -0.15574414 0.77647626 -0.85663384 -3.458036 -0.00158149 -3.427704 0.42817307 3.483447 0.48481393 -2.0102236 -0.8333453 -0.27680865 2.5571704 -1.3950353 -1.1728802 0.06063716 0.4855064 -0.021355689 -0.11715409 0.66571105 -0.22971573 2.6603608 -0.8483033 -2.8794801 -0.028591076 0.81659025 -2.469337 1.2123585 1.1212386 -2.9640524 1.0499371 4.0863185 2.2643466 0.7340658 -0.27654046 -2.6930325 0.5075806 3.1235218 -2.1866426 0.42502895 -3.2508128 0.88399553 -3.0995817 -0.3057736 1.171146 -2.2814014 0.2484973 -1.841561 1.4160249 1.5816438 0.95482045 -0.59511447 0.1511316 3.7758882 4.113174 4.7535048 -2.3831987 1.0821123 1.2318847 -1.6233536 0.56916773 -4.3757105 -1.3087994 -1.2355837 1.7885389 2.9234679 -1.3339738 1.8176985 -0.5727515 2.8578572 -1.3227103 4.769184 0.5446831 3.761435 -0.85209084 0.20538044 -4.207423 0.7274609 0.3526043 1.8499885 3.256329	N-(2-furoyl)glycinate is a monocarboxylic acid anion that is the conjugate base of N-(2-furoyl)glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-(2-furoyl)glycine.
44332930	0.9825008 5.4198594 -1.8475701 -2.3964894 -0.330736 -5.4207735 -6.3758364 0.3721402 -3.6524599 2.3811266 6.047335 -4.449167 0.8579014 7.248239 5.2390537 2.3555527 5.325546 1.4401191 -4.6865335 5.0133953 -4.018529 -1.2642486 -1.3564065 -5.99849 1.0097976 1.4719505 -1.0378717 7.7703266 -0.7723853 -0.93608034 -0.25163677 -0.77070194 3.692957 3.7311153 0.6480577 1.0917832 2.0458221 1.4846126 -0.81227237 -1.19004 -5.107358 1.2597144 3.5945704 -3.120271 2.5620687 -3.2857788 6.369808 -4.929411 -0.24581432 3.49368 4.53422 -1.5903273 2.2987237 1.0151553 -1.4364402 2.765395 -4.7418776 -1.1085627 -4.141027 0.17221811 -1.7311107 -0.45928663 -3.192834 3.2614548 0.68534 -1.4032855 -1.4951757 1.3363222 -1.6461527 2.4610374 0.97191894 3.337567 -0.7587631 -0.7328796 -0.24380437 -4.5314794 -4.876994 7.204927 7.0688896 4.8610673 2.700513 -3.015051 0.39845556 1.4630666 -0.45197436 -3.6893792 0.59554195 -4.3874826 9.592246 -2.9988415 0.086735904 -6.2937584 -2.158786 1.1544197 -0.12117492 2.5245087 -1.4866691 -0.026359893 -5.557491 -1.2754945 1.6360772 -8.153336 -6.9309344 -1.7024997 6.2743382 1.1468074 -2.6976109 -4.923581 0.5581212 1.435611 -2.1723244 -2.7498147 -0.8033483 -1.2624906 7.156933 -6.6229324 2.1826491 -0.6204993 1.5044097 5.3161306 1.9726231 0.23259683 -4.141767 -1.2682909 8.908358 -7.1440396 4.6900196 3.6880717 -1.9720496 1.612823 1.8476717 0.8503983 -8.103533 0.70542234 7.754739 5.901896 -0.38247192 -3.45993 1.7918521 4.8330007 -3.482496 -1.1150956 0.9744793 4.1552563 6.198557 -5.1415105 -1.7976979 1.2890501 -5.5157404 3.3412476 5.763796 -3.3284695 -10.276285 0.76404995 -2.2672374 0.5957433 5.024991 -0.45813447 -0.89120317 -6.9876046 -2.5600162 -0.34129593 -3.9060159 -2.2620888 2.0172439 -2.4227562 8.95983 2.8820534 -2.2688959 -4.7917576 -3.4669394 -1.8660684 5.6426277 -1.4359126 1.90534 -2.5704293 0.1307194 2.2182899 -4.4168053 3.8039722 4.5860415 -0.19584917 -7.143448 -2.465858 4.245581 -2.364434 -4.5099387 1.7117856 -2.4445553 1.5618947 5.3480325 -1.5928236 1.3055954 -1.0689027 -6.5103407 -0.5582762 4.8262286 -2.3225749 -0.6825693 0.14449647 4.5758543 -7.4261827 3.414583 3.106393 0.63263345 0.022046909 -0.57055694 -0.98005885 2.5440207 3.8481703 -0.85084486 5.6465816 0.45384988 -0.9251404 4.8851023 1.0430262 -1.5860795 0.5847747 -2.0448852 -2.6269555 6.0933785 -8.236519 -4.0926194 -2.6901827 -5.309052 -2.788324 5.7169 -2.8393266 0.21399195 -3.5013876 3.0082402 6.2947426 3.9735148 -1.3803241 -2.4574838 1.3380508 -3.307468 1.7119858 0.106648885 -1.8329922 -0.18246019 -6.6697216 -5.435772 1.696565 -2.3751554 -2.7281473 2.7614698 1.3797548 -2.6495485 1.3296131 1.7731183 8.057474 3.2026033 0.40316212 -3.1074755 0.7708925 4.1937428 -6.4039793 1.3455732 -4.3578415 -3.3251798 -2.3345 -5.049998 1.6321881 -9.698313 -2.3924816 -1.8293931 0.9276749 1.6471069 4.948908 2.046164 -2.5134108 0.32192346 9.679262 8.014804 -5.6808004 3.014456 4.138636 -2.1149719 -1.8062425 -9.119603 -7.052071 -5.463652 4.4774704 3.9571295 -6.03802 1.819847 -1.0840983 5.8734436 0.49007168 0.21326038 -0.1304287 6.3663583 -0.12688325 1.718658 -4.6802797 3.0100312 -2.981245 1.3726034 3.684693	(R)-SKF 38393(1+) is an organic cation obtained by protonation of the secondary amino function of (R)-SKF 38393. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-SKF 38393. It is an enantiomer of a (S)-SKF 38393(1+).
3713	-0.7389348 6.1181397 -0.57837147 -0.24235487 2.6694689 -6.1777134 -2.398992 3.7098866 -1.281302 2.095425 2.8001108 -3.3433776 1.009468 5.586435 2.8623643 -1.4928999 2.6189485 2.690841 -7.960312 5.0712924 -4.40983 -3.123088 -2.5188239 -4.651069 -2.6705027 0.26713458 -0.8160726 5.6152463 -2.9334497 -2.2875228 -2.5385802 -0.12251334 2.3260455 1.5830443 3.2625825 3.2109852 1.9637258 5.123047 -2.1065288 -0.047338977 -2.0519564 0.7351752 0.32141393 -3.205926 -4.4384556 -1.0568225 5.036653 -1.078683 -0.45697823 1.7373124 5.177454 0.2673769 3.2009916 2.2739615 0.5530367 -3.7543328 -2.0818882 -3.9572854 -4.297874 -2.4659522 -1.3906391 -1.484133 1.773279 4.108734 -0.36967474 2.4237978 -2.9694169 -0.8395889 1.3388982 1.0961239 -0.5728798 3.5099509 -3.421253 1.5294878 -0.22823575 0.6882175 -4.2106338 4.3180246 2.24064 5.176259 1.3786693 -1.3550975 0.6569959 0.20031184 -3.4834385 0.007311389 4.933182 -0.8930805 5.4242797 -1.47294 -1.3113927 -0.8703003 1.2251447 -0.48278934 -0.69044834 0.38953015 1.7174158 -1.0192196 -2.4699903 0.27639633 0.44501865 1.134022 -5.1748137 -2.8448577 0.9672515 -0.59184104 3.2452946 -3.5595744 2.298005 3.7782784 -1.8850156 -3.9684243 -3.9889796 -0.4312952 5.8112397 -3.548223 3.437696 0.09800957 1.7521389 5.632511 3.7516263 0.35217142 -8.613071 0.69193816 5.2571826 -6.4210854 4.948397 4.7672033 0.85488844 4.3792877 6.8543096 -0.6938038 -6.263671 3.4910865 7.9824386 1.5368987 1.4999293 -3.9612536 4.5929823 6.00849 -3.0340512 0.75130874 -0.18927205 4.154632 9.015423 -6.358639 -1.1394207 4.3908963 -7.278009 3.7585933 7.438005 -0.9712676 -10.479222 0.19635798 -2.390022 1.8488963 5.4787035 2.945231 4.849645 -5.8801427 -2.2312107 1.321734 -5.057038 -3.832766 4.2835546 -3.634924 7.1033916 2.4902086 -2.8460553 -0.98707163 0.41115475 2.218357 4.880276 -2.1953337 1.2916292 -3.1873071 5.5023036 0.9573736 -2.0809903 -2.3180287 5.2508683 -0.9209406 -2.914658 -1.6247433 5.633948 -0.124464944 -2.6115904 1.351387 -0.61905646 -0.16432221 6.7038918 2.337638 0.06722766 -2.118976 -3.9422512 1.6051328 3.3975568 -0.06910897 -2.6562843 -1.5744454 -2.173677 -7.433 4.6949253 1.9827518 0.9864791 1.1067805 0.29989952 -0.23738268 4.6857114 4.5201273 -0.8788394 4.502957 0.5078247 -1.6127965 3.1648433 0.711622 -3.2871003 3.5998213 2.2553847 -2.5038345 -1.2450311 -4.1878004 -3.2735555 -0.4245612 -6.8441963 -1.4217284 0.8494176 -1.5065705 1.1179385 -2.0355709 0.19654523 4.801262 0.3103891 -0.34918457 -2.537193 -1.1092832 2.4891543 -0.71429706 0.004523365 -0.26878983 1.8476338 -3.1578665 -1.8775345 -1.8053108 2.5291514 -1.9221998 0.60054743 -0.4531523 -0.7579843 2.683567 2.102397 3.0807722 1.6963844 -0.39776814 -3.3707705 0.68423027 2.1991847 -7.537727 -0.27013382 -3.2149234 -0.9606285 -2.1672094 -3.7519207 0.7922961 -1.3220022 -1.5564857 0.9454914 -0.9010825 0.40985417 -0.025326312 0.56221765 0.4111737 2.1651776 2.2873302 7.7490444 1.2475982 1.4002085 -1.8647841 -0.083932266 -1.583802 -0.9449607 -6.503236 -5.96057 2.3129106 2.9880295 -4.903474 3.78623 -0.85842186 4.132661 -1.5356452 2.0777578 -0.044924073 4.2606277 -2.4654815 2.187833 -1.4758847 -0.8008363 1.3952084 2.7115846 4.1608906	3-(indol-3-yl)propyl phosphate is an monoalkyl phosphate compound having an O-3-(indol-3-yl)propyl substituent. It is a monoalkyl phosphate and a member of indoles.
13849	1.5457398 2.1612065 0.4647227 -4.6752486 1.3759927 -2.94827 -1.4223307 4.28343 -4.12866 2.2011526 3.143877 -6.3925076 0.84007704 -2.4861162 -1.5683558 -3.3229597 -0.8351552 3.387249 -6.0688553 -0.50230986 -3.5911627 -2.7037244 0.49144447 -9.3714485 -1.095467 5.2882056 0.28135616 5.255047 -4.268037 -4.103511 0.25874227 -3.3442516 0.16862907 4.7487693 3.7495847 4.391901 -3.7593741 10.123935 -1.1511333 5.948596 -2.2962604 -5.6613774 -0.049450144 -1.4240754 -7.3575826 -0.0595065 -1.9000669 2.2192159 -0.25060457 4.556825 4.4420395 2.736438 3.8311188 4.8499384 2.7970164 -4.685635 1.3068788 -1.5051537 0.88130873 -2.213659 -1.1536691 -7.9036226 1.038916 8.954371 3.962382 0.36781353 -0.730153 -0.9199334 2.2738907 -1.308058 0.12815547 -1.3819108 -3.1344213 3.8783913 -1.2378199 -0.48290926 -0.29594886 3.6676562 0.7541364 0.6685386 -4.431391 -2.0180697 0.20306584 5.2371264 1.5910611 -0.4852904 1.6244373 2.2608564 7.7112427 -4.0594435 1.7026936 5.2866826 3.8455548 -0.38676342 0.8925821 -0.70684206 0.9694488 -0.5476205 3.6026976 4.9962916 3.3784056 2.917049 -3.6755803 -0.55442345 -6.29007 4.2355924 0.9841571 1.2427675 2.2641046 6.268234 -2.942612 4.457983 -5.494603 -1.5493524 0.36099818 -0.87952054 -0.018905014 3.1039019 3.7591748 6.684047 7.413638 2.890676 -5.1062093 -0.8466824 2.1252382 -9.113181 4.41965 6.734932 1.098783 3.7321095 7.885352 -4.8831024 -2.935471 2.6745386 4.556123 -1.4758201 3.5036745 2.4064488 10.082354 -0.41754 -4.9218087 1.1420329 0.06244044 3.6666877 7.706061 -10.632971 -4.4242883 7.379133 -5.3778195 1.6275619 2.167745 -0.5137222 -5.1105475 2.1953957 -3.8105788 2.5628328 4.7425904 7.331873 10.248728 -0.3332627 -7.5059114 1.5060344 -4.1409097 -5.1073575 5.035889 0.33654305 4.7162404 6.781562 -3.4126282 5.015749 3.04469 5.9333014 -0.57836425 1.03583 -1.82509 -0.3213073 9.727199 3.768262 -8.717413 -9.000241 1.3793008 0.4059453 -3.687146 1.4201375 5.749653 3.5204637 -2.2089255 0.3927803 3.4929028 6.5196557 2.3401368 8.635772 -2.034871 -0.51163864 -0.93101555 1.0646064 1.0989938 5.207346 4.0797515 0.7635089 -5.502838 -0.65540206 2.1596832 3.1800976 0.26650754 -5.729894 1.029569 0.42026454 0.19459121 0.8854959 -2.9123347 -0.1039027 3.9576552 -6.8672814 1.7330617 -1.3661 -5.9391117 -1.9420704 6.2150416 -2.5439067 -2.7293687 4.4390154 -4.3294244 3.9965847 -12.663252 1.6456327 -3.317494 0.87208897 -5.0271072 4.996967 -0.16109553 1.1023477 -4.440245 -3.2667265 0.14881016 0.925889 7.851406 0.5940981 -3.0952072 1.0375552 -0.82407284 -2.2553306 2.0163162 -0.9335178 2.082913 1.3549459 2.5289812 -1.7847415 -3.3861985 4.438787 4.6945972 -1.0656823 -1.823858 1.4742343 0.866424 -2.0915303 4.6108723 -5.003847 -5.0743327 -3.7711866 1.1262573 -4.4759145 -0.7963266 -3.040182 3.2961082 0.08399919 0.73913175 -5.664841 5.270552 -2.2635565 -4.020092 -2.649941 2.0685334 2.4832437 -0.10698783 7.104041 -3.4992218 -2.8610964 4.2651715 -3.3492444 -4.435143 -0.7153308 -1.2202071 -2.2543697 5.7011147 2.3837397 1.3607106 -0.4050088 4.7033157 3.756242 6.7051716 1.2028741 4.335191 -0.11559798 2.0727239 -5.709235 4.1719594 -0.6329259 3.8549774 4.2656965	Pentadecanoic acid is a straight-chain saturated fatty acid containing fifteen-carbon atoms. It has a role as a plant metabolite, a food component, a Daphnia magna metabolite, a human blood serum metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a pentadecanoate.
5360315	0.5714223 0.5513814 0.19647054 -0.19797766 0.36041304 0.902949 -0.33342737 -0.15016428 -0.45445758 0.25177336 1.2147111 -0.830476 -0.85236955 1.2652488 0.653138 -0.6363325 0.16167909 0.035874814 -0.8203766 0.38138336 -0.21249793 0.2587739 0.019858243 0.741273 0.36410648 0.31364366 -1.0089412 -0.30526713 0.15113302 -0.5649157 0.33704585 -0.72801995 0.24764442 -0.108687624 0.4176366 -0.9840357 0.014494413 0.9654808 0.1559776 0.044660404 -0.63184136 -0.20381735 -1.0264124 -0.34835845 0.3201027 0.7841852 0.7154057 -0.78952765 -0.12563783 -0.20701234 0.2576399 -0.3115476 0.3867082 -0.17793795 0.656705 0.4191568 -0.60674936 -0.049124196 -0.7405684 0.18702383 0.57555294 -0.2992593 0.17023788 -0.10594529 0.25438005 0.365892 -0.2712212 0.41412562 -0.5115019 0.2257989 -0.22992629 -0.35968974 -0.6583748 -0.04672362 0.21738397 -0.14543985 -0.057229318 0.18048415 0.68775105 0.09187367 0.056874476 -0.38353077 -0.81520915 0.12724158 -0.24944904 -0.5661028 0.2327797 0.3470162 0.40308845 0.67577326 0.1490986 -0.9265918 -0.20860808 -0.119040355 -0.39930815 0.53449446 0.6530542 0.23839462 0.38431835 -0.21250892 0.81488717 -0.5076959 -0.43415737 0.16457525 -0.26682922 -0.38927162 0.42417833 0.12915945 0.887403 -0.2756514 -0.683512 0.68591326 0.40988633 0.47229463 0.89852035 0.534128 0.049362905 -1.1743789 -0.3949697 0.046826504 0.7977687 -0.4935951 -0.399639 0.031616032 -0.048441827 -0.4174011 0.37914723 0.27586043 0.13232985 0.42983735 -0.57231694 -0.19027926 -0.043349113 -0.2508789 -0.17201175 0.12606853 0.95458686 -0.38516212 -0.06478627 -0.5211459 -0.6495398 0.053184383 0.19727935 -0.4171409 0.2684749 0.67385125 0.3955251 0.1930824 -0.12787926 -0.0033803042 0.17931089 -0.23172379 -1.2674623 -0.43919805 -0.92890304 0.5755472 0.27944744 0.10100789 -0.16125783 0.21104577 0.9214616 0.14285022 -0.33399886 -0.15648755 0.7357133 0.0157139 0.27218592 0.21714997 0.1884089 0.34619796 0.7002782 0.4458438 0.03660872 0.37481463 0.19132331 0.6270069 0.45000687 -0.14424303 0.21326703 -0.38896763 -0.35315418 -0.06783562 0.04831098 -1.1053987 0.009701807 -0.40035802 -1.0210402 0.70106727 0.7329123 0.023990557 0.80046046 1.1615624 -0.39701584 0.29510254 -0.6979084 -0.48369545 0.3883726 -0.018696308 -0.16845395 0.24673215 -0.18415669 -0.68307877 0.41982445 0.6108265 0.09125739 -0.24096002 -0.08704772 0.3966676 0.6732186 1.0595793 -0.7467978 0.38649198 0.16399154 0.20642495 -0.112653434 0.06749006 -0.010446494 0.7297235 0.2751261 0.12214462 -0.043701973 -1.1043937 0.14209376 -0.6158438 -0.1871189 -0.50897735 0.37886804 -0.9158301 0.52682495 -0.041277416 0.8140554 0.72720027 0.19913125 0.43144974 0.11709118 0.056195706 0.17508546 0.4557522 -0.08342742 0.10999052 0.84245485 -0.9748852 -0.5259248 -0.051532216 -0.1937461 -0.11222746 0.27521974 0.42171192 -0.48267668 -0.23123264 -0.46993107 1.0340459 0.69261074 1.1851311 0.44941983 0.5649407 0.05175136 -0.15775926 0.24861221 -0.56608677 0.4039395 0.36397842 0.35493028 -0.03337416 0.33738744 -0.050478872 -1.0375522 -0.24597463 0.064044416 0.68438065 0.49789926 -0.22756073 0.47380206 0.77213544 0.45288453 -0.6857033 0.46522835 0.060501017 -0.1988335 -0.07818017 0.08324109 -0.8426601 -0.7784425 0.38187554 0.7276174 -0.13721569 0.47362372 -0.5708121 -0.44632772 0.0967904 0.33374965 -0.45586812 0.47500318 -1.2553722 0.20657963 -0.4892181 -0.9708934 -0.024639249 0.4078965 -0.6409261	Magnesium dichloride is a magnesium salt comprising of two chlorine atoms bound to a magnesium atom. It is a magnesium salt, an inorganic chloride and a magnesium halide.
21580808	-2.8818533 2.6614258 -1.851091 -3.3015304 -0.021832287 -4.968356 -4.80923 2.1866279 -3.932443 1.5455424 6.2215 -5.9271026 0.2431611 3.8770962 3.0906343 -1.721639 -1.5469314 -0.90302634 -7.7688103 3.527628 -7.3364067 -2.9703043 -1.5901556 -4.9259048 -1.3791066 0.040354192 0.16077842 5.9770427 -4.146427 -3.4629369 0.5938437 -3.079578 -0.541257 4.245638 1.5783882 5.481713 0.41120338 2.602623 -2.479209 0.55963856 -1.8018051 -0.5207015 0.2836054 -0.97560644 -2.4886508 -2.0742285 6.979043 -2.7437553 -1.3828236 5.8573065 5.0872245 2.1397707 3.8000813 1.6169775 -0.24181804 0.16853599 -0.358019 0.46075487 -2.7385597 -1.8086746 -0.073747486 -2.0684764 1.838187 2.4635189 -1.9444968 2.061032 2.027734 0.097944304 -0.63347846 1.8638183 0.94455767 2.4322088 -2.8483975 0.4305935 -3.366248 -0.95764405 -4.0521474 4.46809 5.813221 7.850382 0.2676189 -0.62506384 0.2512378 2.0602942 -0.5930203 -4.102683 0.110512994 0.12314369 8.618314 0.27640432 -2.3557343 -4.9888124 -1.8472425 1.9626669 0.8483013 4.3102927 2.1711483 -0.19443816 -4.4953537 2.5820003 -1.1920538 -1.8934635 -5.1859293 -1.1811829 1.739506 -0.60592544 -2.9214964 -1.4712117 0.62950605 1.9680235 -6.12628 -4.646717 -3.3015237 -1.2238076 3.5081303 -1.333034 2.3742158 2.8627446 -1.2365813 6.0533075 2.1646347 -0.3392712 -3.6902869 -1.6077882 4.6261034 -4.3631067 6.153163 4.0662813 -0.76568216 1.3776764 6.3999853 -0.49404126 -4.9889326 2.763037 1.8668299 -0.2967932 -1.4190805 -3.296255 3.5426183 1.315399 -4.3402214 -1.1363598 -0.65826666 1.5534239 7.030573 -6.7350593 -1.8334299 2.5552475 -4.465917 0.26358104 4.0615935 -4.7311115 -6.466823 1.7731698 0.74008244 -1.4711001 2.2707758 0.48295182 0.707125 -3.235867 0.05857268 -0.29415977 -3.4326568 -2.7777565 3.4181888 -1.3230547 5.228435 2.886944 -2.1087592 -2.4608338 0.02672948 1.674832 3.0171816 -0.54615164 -0.14992164 -1.9363153 5.082214 3.3600166 -5.879851 -4.998411 4.0352983 1.8484061 -2.696749 0.53476864 2.8360605 2.5644944 -3.1862152 3.198272 1.2482513 2.5573351 4.6365957 2.663281 0.1099418 -1.3777454 -1.3865229 -3.0511134 2.719093 1.1537813 0.6273624 -0.5879106 -0.5339229 -6.572215 4.0527005 4.086206 0.11669094 1.4202905 -0.44892275 -0.012299649 4.509788 2.8369448 -1.531492 2.6244173 -0.2592544 1.7990859 1.1907007 2.3234475 -2.1544256 2.7252638 -1.3754183 -1.777294 0.9246888 -4.3767195 -5.625312 -0.8326011 -5.8602 -0.37896684 3.6490824 0.7003672 0.24425459 2.3700292 0.55098456 7.9755254 0.28831878 -1.9325234 1.8661755 -0.9126965 0.36626643 1.2720441 -0.49019694 -0.2661222 0.34368426 -1.3839738 0.44398257 -1.06629 0.8510178 0.08823739 2.317105 -0.7570508 -4.59907 1.9219432 1.1396545 5.27001 5.4449744 1.5226542 -5.7083416 -1.9522133 2.7061257 -2.5758615 1.4329066 -1.3091755 1.3348913 -0.7347796 -1.4535341 1.5927978 -2.5662663 0.24096522 0.67447066 1.974257 2.8710566 2.8402758 2.6679459 -4.060286 -1.907304 5.206499 9.359786 -4.1901784 2.4466333 2.492516 2.2104487 -0.9493872 -7.1049967 -4.443659 -4.238785 6.998062 8.205392 -2.7033873 1.6171166 0.75528955 5.671607 0.4518449 5.358559 -0.38589698 6.0098176 -6.4169126 -1.2114556 -5.58218 -2.153093 1.7747574 2.2637122 1.656175	Sotalol(1+) is an ammonium ion resulting from the protonation of the nitrogen of the secondary amino group of sotalol. It is a conjugate acid of a sotalol.
92136135	-0.46369642 5.2288737 -1.46881 -6.954601 2.5361614 -6.8757353 -5.3713126 4.914061 -7.762631 2.3484972 8.067009 -9.478995 0.9925335 -1.421363 0.3013087 -4.145254 1.9458177 0.9989333 -12.403734 3.908167 -8.590827 -6.0109086 0.6787759 -12.247747 -0.70558786 5.087641 0.7315949 8.067744 -2.8322115 -9.484785 -1.4087267 -6.0304666 2.6265438 10.510953 2.9955485 8.307643 -1.0977745 9.898368 1.0489421 6.8132715 -4.6050663 -5.613746 -0.8117518 -5.492395 -8.021858 0.008076082 3.2957718 -2.5308344 -2.198463 7.122033 7.797687 2.3716671 7.230722 8.117055 5.3344707 -1.4187616 0.39322633 -3.7321599 -3.5370965 -2.2911918 -1.146165 -5.147669 4.761076 9.847864 -0.7404969 4.1774664 2.3688223 0.7124022 0.543115 1.6702044 1.2329233 2.8240528 -6.6329417 2.4291463 -4.5502405 -0.94314796 -1.3725733 3.5972579 7.796462 5.6231904 -3.81602 -4.523256 -1.7456827 4.7830014 2.3726442 -2.786699 1.3156055 4.807061 10.728603 -0.9511149 1.2888155 2.4588075 0.45267582 3.3606048 -0.32131723 2.694995 0.3398535 -0.3894777 -0.72481555 3.5849981 3.3586888 0.5381843 -7.6926384 -3.34664 -3.4334059 2.4009209 -0.43366802 -0.14909351 0.24906367 8.527809 -6.4250274 -2.1392035 -8.980745 -3.5288694 1.43186 -2.4614131 2.3244457 7.2602587 0.72961193 8.720045 8.13468 -2.199986 -6.006725 -2.5625489 5.7596297 -10.215201 9.930084 9.528158 0.95078933 5.1892834 11.953923 -3.869639 -10.738353 9.0875845 8.316246 1.2004571 0.44471478 -1.7372286 12.524017 1.3022337 -4.7673607 -0.8156557 0.30158034 3.6499643 9.441444 -14.563733 -3.964524 7.503119 -8.543348 1.8829641 4.9078083 -3.3045878 -9.928453 3.2436724 -1.8115941 -1.5683458 9.405674 3.04308 7.2919073 -4.743566 -8.851857 0.1755768 -7.481007 -6.58027 5.8799977 -5.1038527 13.448538 9.101242 -8.134275 2.8439527 1.0477785 5.412606 4.5279574 1.5760139 1.080968 -4.5599227 12.350607 4.945901 -12.952114 -9.931327 6.617442 0.7135258 -7.7312546 2.40204 8.173351 3.9169736 -7.558151 4.950604 1.9558517 5.3934565 8.896679 8.061312 -1.5298986 -1.3569673 -3.9941282 -1.5755334 5.1066346 2.7397728 1.5180557 -0.67204493 -2.9622812 -8.181798 3.3058422 5.2413983 -0.4100876 -3.706778 2.268951 2.1946864 3.4171474 3.1713924 -5.6991634 6.012011 7.5964622 -5.119128 7.0663524 0.6475511 -9.015193 -1.6817763 3.356859 -1.2172354 0.7593596 -1.065386 -8.631742 3.6729195 -13.206299 1.0270066 0.8649351 -2.7020385 -2.8336487 1.156008 3.870139 5.3324995 -4.7705193 -3.4134574 1.1010268 4.480373 5.737127 0.022583097 -3.5246196 4.108317 1.1475744 -3.1687791 0.035432853 1.2284623 -0.4262942 -2.7445228 6.2844086 0.4213159 -8.680172 3.966098 7.6056023 2.989847 1.8726962 1.944026 -4.402129 -4.0187054 8.667564 -3.7458625 -0.42916507 -6.5668583 3.9312944 -4.1940365 -2.3128695 -0.025042892 0.00044353306 1.4224439 1.1537843 -1.8434236 7.727515 0.37755442 -0.8473704 -4.5183015 5.6695924 8.15788 9.58414 -1.0960838 -2.65939 2.6235497 0.9047812 -2.2008038 -10.913023 -3.8421426 -2.7642508 2.827183 7.1451316 3.1251042 5.218149 -2.620893 4.8580565 0.16355449 9.511818 3.007217 6.814058 -5.6787825 3.9808254 -8.199711 5.2454348 3.5570903 5.591226 4.673059	(R)-lorglumide sodium is an organic sodium salt obtained by formal condensation of N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-D-alpha-glutamine with one equivalent of sodium hydroxide. The racemate is lorglumide sodium, a CCK antagonist. It contains a (R)-lorglumide(1-). It is an enantiomer of a (S)-lorglumide sodium.
5225199	1.8774923 3.3252249 0.624881 -6.427235 1.6208901 -5.17506 -1.3978596 6.056205 -5.237626 2.8628914 4.3659506 -9.305829 1.0720668 -3.358715 -2.2262259 -3.5194676 -2.3577409 4.571058 -8.91991 -0.23117031 -5.985666 -4.726391 0.23197234 -13.052781 -2.363464 7.436545 0.920584 6.872186 -5.694818 -4.7463145 1.0139188 -4.6034865 -0.18757658 5.850861 5.6057506 6.185834 -5.319757 12.871662 -2.454666 8.105615 -2.808559 -8.287842 -0.56085056 -1.7177948 -9.397305 -0.014062814 -2.836989 3.2248688 -0.90764487 6.7622476 6.3805 4.005952 4.6906047 5.6768765 4.7649355 -6.2304225 1.7962097 -0.8762873 1.3781226 -2.7578866 -2.3276763 -10.753527 1.8411387 12.081506 5.4301047 1.1923237 -0.36378133 -1.1829455 2.1372275 -1.5381048 0.16660069 -1.7376627 -4.1287208 5.631724 -2.1502638 0.004206553 -0.49727017 4.9530907 1.0543056 1.3612045 -7.1274667 -2.1781147 0.7982272 6.533327 2.3999963 -1.7530141 2.9875681 3.231441 11.438896 -4.65848 2.7596965 5.6369715 4.7154956 -0.74762285 1.2033857 -0.3171417 0.81546456 -0.69195324 3.692944 7.396712 5.327858 4.8168626 -5.1159453 -1.6067876 -7.5552506 4.858452 0.316456 3.1696253 2.931842 8.159865 -4.400572 5.0076566 -6.9832783 -1.2061746 1.11488 -1.7777617 -0.78860366 4.3006134 6.0331106 9.453448 10.127249 4.5404134 -7.64859 -1.1478126 2.809231 -12.146282 6.4519596 10.302311 0.6861576 4.359095 11.174465 -5.7386804 -4.2805233 3.9292512 6.8128605 -2.2064707 4.0459857 2.7094998 13.418547 -1.7648417 -6.8354607 1.5522878 0.3686892 5.261077 11.005137 -14.417032 -5.32669 9.469334 -6.750876 1.8888897 2.813933 -0.72848904 -6.5497007 3.21392 -4.488372 3.718061 6.8215213 9.539366 12.802761 0.29043528 -8.848578 2.212081 -5.1860137 -7.0663447 6.5862765 1.0853009 6.6339493 8.449934 -4.172469 6.306032 3.1638389 9.114007 -1.0534829 0.66959053 -2.665601 -0.9407078 13.665895 5.78338 -12.693602 -13.608237 1.7498354 0.42511612 -5.737164 1.8702958 7.530429 4.8178787 -2.4572945 0.18387389 5.8970966 8.913259 2.9129362 11.998647 -2.755008 -1.3519559 -0.76402164 1.680655 0.5790713 6.659314 4.7841387 0.78614306 -6.89974 -0.4737287 3.1170716 3.1681077 1.3753916 -7.822486 1.0766419 0.454604 0.8677472 1.229395 -2.8686786 -1.000849 4.867693 -8.101748 1.0030422 -0.98840284 -8.185856 -1.948509 8.474993 -4.128106 -3.826147 5.6323676 -4.970069 4.801768 -17.411661 1.8201638 -5.3758683 1.0465801 -6.705902 7.8980484 -0.16459323 2.4112444 -5.630707 -3.783537 0.786486 0.0006097853 9.7649975 0.6546555 -4.225984 1.1060346 -1.5291189 -3.0559325 3.2553282 -1.6590323 3.6401596 2.7373762 2.2778485 -3.1527088 -4.612872 6.4017277 5.977325 -0.7023562 -1.8301467 3.357379 0.35467717 -2.866127 5.575884 -7.3861732 -6.1237326 -3.184612 1.0397422 -5.6678705 -0.79814106 -4.331465 4.616906 0.06841095 1.7081063 -6.7470555 7.58108 -3.461164 -4.381948 -3.94352 0.62600744 2.7969515 1.2980223 9.649295 -4.5524516 -4.2429 6.3650537 -4.426706 -5.699892 -1.4858345 -2.3969362 -1.9162033 8.74531 3.1282413 1.3995625 -0.19483453 6.1470156 5.494451 8.250311 1.4110539 5.9034705 -0.9396407 2.1704175 -7.837965 5.3315396 -1.1376245 5.031691 4.993185	2-hydroxyarachidic acid is a long-chain fatty acid that is arachidic (icosanoic) acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It derives from an icosanoic acid. It is a conjugate acid of a 2-hydroxyarachidate.
11967651	13.515102 30.365154 -8.932042 1.0607288 1.5505435 -29.540413 -1.2706091 23.74356 27.674202 4.638028 13.761959 -22.128899 -1.1262696 42.68068 2.5462637 -5.3778353 18.101967 -0.34124702 -55.166733 29.062384 -15.690257 -26.23944 -25.216259 -11.497672 -19.752634 -3.532428 -1.5830946 26.541426 -5.600849 -23.000751 0.5201123 2.9650214 11.150737 19.097712 30.347403 7.7399864 6.140343 19.32877 -9.2035055 -10.281071 -7.1647587 14.94391 3.8083365 -14.571623 -17.821915 1.3291177 8.022806 2.6627345 6.8943048 8.125126 23.20731 -15.348205 10.342009 15.770968 15.830309 -15.225381 -7.5246973 -13.15607 -20.296284 -5.934785 3.2271454 -1.424559 8.205577 20.360212 -15.761698 1.4060496 0.8945923 16.867397 10.442078 -5.488446 4.915407 7.832444 -21.761347 6.8403015 -1.4092358 -3.0367563 -29.077196 23.8907 16.328081 15.520037 -11.204932 -21.636003 10.944806 12.049785 -10.032936 -6.103235 25.008776 7.1575937 21.445087 -22.47216 -8.520199 2.1252298 6.857564 5.199089 -12.700185 5.06206 17.788925 -5.1117787 1.9623288 -5.3377585 1.5820371 -3.5794156 -32.083267 -4.5834036 20.010796 -0.48034966 8.860602 -13.823448 0.6500479 24.251652 -17.82004 -3.3886497 -0.7903729 -2.938659 26.866734 -10.294906 1.344988 -2.410362 20.916758 16.118109 22.485865 -0.133644 -42.113205 -9.972831 21.859009 -34.679264 39.311413 13.285572 -2.8493261 24.915712 16.608198 5.436486 -36.149574 29.561478 48.711987 4.6135015 27.71086 5.2556076 25.899334 39.475883 4.723641 -7.984208 -0.6714673 15.184301 45.622818 -9.990655 -10.073332 40.451847 -25.44901 2.4344492 23.974056 7.335781 -49.778275 -4.425305 -6.6059775 8.334536 34.65826 24.421732 21.223387 -17.236519 -23.378244 -3.894991 -48.241875 -4.084671 6.5875196 -22.349129 50.20727 18.08157 -23.655293 -9.397686 11.798439 6.327139 23.931675 -12.552457 0.81034076 -8.523772 30.52376 17.133308 12.829568 17.848225 -4.4263115 4.5156116 -7.588228 -1.6335222 16.530811 -11.373033 -1.9356803 -5.955186 1.9431909 -9.674084 20.055893 9.0871315 1.4731178 -4.8891134 -9.835591 17.15754 -1.5063851 -12.276557 -11.349387 5.072014 -4.069903 -16.838556 12.207276 19.041786 17.701597 12.835541 4.7000704 -17.719522 11.143596 18.43807 14.504036 6.9329615 -9.795859 14.158029 -2.484942 11.9555235 3.2572558 12.401163 2.5503762 -14.254478 -10.926974 -27.022957 -13.406624 5.0797524 -18.627079 -23.60263 -9.850323 -11.104014 6.9098186 -13.907829 4.2465487 15.566345 3.1524758 4.5702395 -13.377752 -2.0936437 20.444479 1.0064527 -6.710247 -9.325838 4.835206 -21.047907 -15.746872 -3.0571077 11.036094 -6.9420657 9.204732 -7.3735466 -6.637721 -3.0073633 13.2402115 15.234634 5.366941 -0.04121238 -0.57659507 17.34866 0.12047894 -33.32056 -9.367926 -2.8923087 -8.619288 -6.938874 -12.859803 6.5173764 -6.405175 -9.120267 5.7575955 -1.9299061 0.5328182 -0.45789889 8.8733425 8.031573 8.578644 -9.63167 29.67575 9.41728 8.592121 -16.370617 1.2688532 2.0865319 0.7962054 -19.65625 -13.039173 6.1372123 10.421156 -26.991545 -8.735346 -8.776109 16.647797 -1.7380565 -3.946772 -15.434795 38.542786 -12.433922 0.73950386 -22.218811 -9.885673 1.9077665 1.3953719 12.655076	DT4 is an oligonucleotide comprised of four thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.
237913	-0.8644429 2.7606122 -0.6976768 -3.03181 -0.4901577 -5.009712 -2.6675797 2.4545755 -1.700558 1.5940559 2.5096846 -3.839526 1.3101265 2.9460628 1.5087528 -2.304033 1.4808452 0.03700325 -5.332969 1.9275297 -2.2950888 -2.8634973 -1.0286808 -5.3507447 -0.4300133 -0.73257124 0.5669609 5.2219167 -2.4795094 -3.5030646 -1.1008893 -1.3964647 1.5766569 2.6837955 0.37414542 3.2208729 0.5341708 3.3843133 1.0131027 1.8328217 -1.9437844 2.9207594 1.6059091 -3.2996778 -2.7790935 -1.4557906 3.2217758 -0.7589715 -0.45556134 2.7634313 4.221361 0.68138534 1.8307164 3.3467689 0.44603002 -0.78374696 -1.2104725 -2.9437609 -1.6251886 -0.6607528 -0.78784084 -1.2648556 -0.33107123 2.5334206 -1.6184578 2.074102 0.72792566 -1.3476835 1.3273008 1.1396734 1.442584 2.599109 -2.590743 1.4853661 -1.7258556 -1.9150606 -4.2218294 2.7612975 2.797223 3.3695605 -0.6843027 -3.2292447 0.11710502 0.63450086 0.5196067 -1.4760473 0.12492406 0.35929233 4.1251607 -1.4563817 -1.3175725 -1.298256 0.46821788 1.6622491 0.47382033 -0.25828594 2.021517 -0.8314518 -2.5465038 -0.8616418 0.22282702 -1.8175607 -3.7224882 -2.4633293 -0.07079162 1.5276874 -0.8712151 -3.761677 0.9602373 2.6988342 -1.5763986 -2.239122 -4.333461 -1.4165673 2.4682403 -1.9228711 3.3441293 2.2245438 0.5174664 3.6242163 0.7022545 0.01750499 -2.1421366 -1.4569526 3.4430082 -5.242356 3.6815646 4.980978 0.024783209 1.543635 3.952203 0.6494391 -4.9022455 1.7813148 4.214019 1.9719841 -1.400705 -0.668344 5.7063484 2.8637388 -2.3276567 -0.1900504 -0.8396898 2.7783577 6.511671 -7.353546 -1.3857636 1.8501635 -4.0068007 2.0611753 3.8405747 -2.3868382 -7.008765 0.6677607 -0.35800412 0.66986054 3.3611023 2.0727334 4.1041956 -3.6401799 -4.912591 0.7180096 -1.5222044 -3.461165 2.6957684 -2.38125 6.627704 3.9997578 -4.014931 0.030092098 1.5586483 2.1583872 3.2633607 1.4630306 0.38701403 -2.2358508 5.3184395 2.180224 -4.595398 -2.168566 4.5417027 -0.86866385 -5.1535616 0.26681632 2.6656668 1.0891964 -4.7240067 1.6931264 -0.8980099 1.0957108 5.4795284 1.3577079 0.93126196 -1.5596269 -1.8283734 -0.7798571 3.2479322 2.1183407 0.710476 -0.47970578 -2.8744993 -3.9653761 0.7518592 2.9971921 -0.61196667 -0.43033803 0.8241514 0.6359764 3.731119 2.4916513 -1.1028494 2.7886362 1.337852 -1.4065351 3.5713606 0.9768782 -3.7044568 0.15601355 2.3771844 -0.8804232 0.47878224 -1.7565149 -5.755463 0.9126322 -5.3134847 1.2119595 2.7677963 1.3750024 -1.0397332 -0.5030308 1.6208835 4.563209 -1.0423727 -2.861033 -1.0348852 1.5136532 1.2588675 -0.17304675 -1.192115 -0.24059601 0.5352862 -0.60201097 -0.92600065 0.009260729 -0.061775774 -3.0716944 2.2587967 0.5677952 -3.0985572 0.8539564 2.1727126 2.6320817 0.3191826 -0.2985813 -2.4928167 -0.4879228 2.9103677 -2.436565 -0.30388987 -3.5436609 0.39040786 -3.195751 -2.3298385 0.5959608 -3.6792417 0.75221324 -0.74183905 -0.10617635 1.6576064 0.3715648 -0.37769288 -0.81719804 1.9674171 5.3798594 5.130465 -1.4370626 -0.14002457 1.1669732 -0.34202212 -0.23006019 -5.4149594 -3.329911 -1.8350939 1.886996 2.6143067 -1.7685521 3.039346 -0.94393826 4.2376513 0.29906547 4.28346 0.43834263 4.708412 -1.8649372 0.7115106 -4.20467 0.72962976 -0.3509895 2.2990108 3.5869317	3-(4'-acetoxyphenyl)propionic acid is a monocarboxylic acid that is propionic acid substituted by a 4'-acetoxyphenyl group at position 3. It is a monocarboxylic acid and an acetate ester.
24916815	4.9374533 18.309734 2.0548265 -1.9738454 5.1246166 -26.271584 -7.5763774 11.987738 13.257709 10.336712 7.6616654 -15.611242 -6.6902094 14.74567 6.877693 -6.042981 4.993412 -4.05576 -29.86511 12.736737 -13.209692 -14.339667 -20.280142 -6.8364105 -13.4637985 2.7545223 -3.5361178 11.444971 -1.8105192 -13.233492 1.6838306 0.6323235 4.524486 8.13473 19.533321 -0.31658125 0.8020848 12.577263 3.1691644 -2.3567853 -14.5224285 5.7332726 -1.1794615 -4.020238 -9.797904 -0.067402735 4.729358 0.052829124 -2.8199177 8.932757 17.164797 -7.0747247 10.187641 5.477452 15.008696 -4.245917 -4.0363517 -3.0902226 -10.841969 -7.085265 5.270239 -8.768451 2.9454894 6.6466274 -7.276683 1.0410366 3.6952095 5.638909 0.620085 -0.58384764 2.2894275 4.7589307 -14.841307 3.8355756 -1.1675735 -1.0501555 -15.865923 11.504699 3.2292583 7.832579 -5.480237 -9.9523115 -0.9905912 6.1738415 0.36527058 -1.7962377 14.337049 4.543635 10.409357 -9.744085 -4.050637 -2.8241863 3.5051649 -0.62135494 -7.8125296 -1.9762297 10.060515 -1.8775936 -0.13140595 -2.7842255 7.089239 1.910373 -16.228998 1.1450031 7.31422 -1.9549134 7.1591215 -3.63991 3.1193006 12.402244 -9.506079 0.533715 -2.677484 -2.9771466 21.869286 -3.8378172 0.17785329 -0.006832719 17.647913 9.467778 15.479909 -3.1285856 -23.450392 0.076613694 10.199136 -20.430607 26.120735 11.881044 -5.01098 14.327244 6.8658423 4.8734436 -16.00887 16.569357 28.140335 5.370094 10.293018 -0.8054607 18.371069 17.205513 1.4672456 -4.0163713 4.567942 8.967476 24.072271 -9.87603 -5.2388387 23.79477 -18.896494 2.6206636 16.030506 1.1562002 -22.344894 -1.3763514 -2.8709269 6.339881 19.527983 15.195758 16.77602 -7.521325 -11.994808 -0.5505017 -17.963993 -5.1469426 6.7296166 -13.15676 32.344715 8.126863 -12.145598 -3.9422984 6.1632857 4.6788025 14.662454 -7.3878508 2.1220467 -3.0149362 11.8396435 5.292848 6.5970616 3.1209142 -4.681637 1.5433732 -6.4326925 -8.525056 9.209767 -5.960502 -1.6474719 -5.9412503 0.24312614 -5.225711 16.36676 4.765758 0.88986313 1.9054247 -7.8630953 5.861756 0.209349 -6.3436985 -2.5708704 -0.20437284 -2.7885175 -10.228832 7.895171 16.322794 7.496946 4.4213753 2.8305707 -6.847522 10.14265 13.599955 3.4498916 2.9993114 -4.601201 6.197523 -4.2408967 11.168873 1.5818957 6.7154465 7.193498 -6.3944488 -1.4711875 -17.265085 -6.31676 4.0635056 -8.751029 -12.43322 -6.2770295 -7.0109572 5.189158 -4.6053166 -0.39640915 9.351493 1.6660942 -1.5959282 -1.6702117 2.2095745 15.16865 -3.1640635 -4.4232955 -6.4956365 0.6630024 -7.8402305 -7.0741243 -1.7401006 8.2074175 -2.6453574 2.8757584 -5.5922503 -1.8101686 -6.1322193 8.593272 7.631565 3.5455866 2.5040803 3.9702234 14.740672 -0.90610236 -20.015285 -6.1879597 -3.4745562 -6.782073 -5.6362333 -1.2834494 0.94425577 1.8750494 -5.6554956 3.0310168 5.487445 2.816167 0.3751808 0.53754026 6.5932918 8.581861 -2.087391 19.943983 6.0470366 5.012597 -9.488579 0.09215254 5.338906 4.6484346 -9.958143 -4.255173 -0.9885769 7.4356503 -14.326847 -2.9241066 -9.116121 5.0509405 -4.6078258 6.566531 -1.8246703 14.467438 -5.6582313 5.240097 -12.667456 -3.7302358 2.2521453 2.4463396 7.915999	2-hydro-beta-NAD(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydro-beta-NAD; major species at pH 7.3. It is a conjugate base of a 2-hydro-beta-NAD.
46906058	-3.3782043 9.003949 5.365927 -0.33170962 1.1108854 -25.42624 2.8154418 -0.84819645 15.45432 5.366734 -0.9987724 -6.76969 -11.627401 8.014476 6.046392 -2.9716837 6.519952 -10.879989 -29.993946 13.9002495 -6.893421 -19.416313 -13.971499 -6.664462 -11.474095 3.187942 3.4263465 7.2272925 2.1638873 -7.9391375 2.6807625 -2.0154107 4.408876 11.198294 21.130716 0.6502672 -6.1973653 12.446878 3.5395896 0.4179418 -14.198508 5.0080023 -2.0797164 1.8272607 -4.177796 0.4827569 -0.7798535 8.5398855 -1.5238715 26.271612 9.003043 -3.5822322 12.423177 1.5314546 19.237255 0.38725936 -4.7269244 12.057488 -4.1310983 -2.7228746 5.840465 -9.368538 1.5947088 6.7084217 -7.7930436 -0.015222013 5.437951 5.2346077 -1.6461514 -9.944103 1.6426109 6.0703273 -12.345162 5.5136175 0.579743 -7.847579 -20.646643 14.047774 -1.6183972 2.6088707 -11.281609 -9.70909 -6.7601194 3.4897346 6.482922 -2.6379187 11.8643055 3.390593 9.778667 -4.439964 -1.5154767 -0.74163103 -0.14332536 4.555501 -1.8274856 -5.762697 11.516109 3.9037216 -0.24630652 -4.5976844 11.663539 -0.6802814 -17.413654 -0.7694576 11.684587 4.974271 -1.1210828 2.6074607 2.6469789 5.851186 -9.244237 7.4226685 5.1094303 -2.9750216 18.194342 -12.130791 -5.404693 6.521183 13.0302925 9.94379 11.788288 3.6337833 -14.743358 -4.9457946 7.6500726 -24.009033 19.745205 10.325375 -15.596883 10.634181 -0.13913915 6.0221252 -15.0780115 19.750042 26.946947 5.446705 6.905393 -4.0075974 19.731468 16.955717 -9.737084 0.2515691 4.9870863 5.374306 27.888092 -9.403196 -10.18124 20.068682 -15.832391 2.7659144 11.69046 4.7853355 -12.474125 5.085589 -0.02938126 7.554549 22.838284 12.224641 24.607897 -5.8406243 -22.872034 1.5011555 -10.823299 -1.3619893 7.4627156 -3.439642 35.13739 9.552128 -13.006109 0.07958088 10.114423 13.960609 10.627421 -3.1372552 -3.6944225 1.3371643 16.745968 15.7678795 -3.860646 -1.672817 -13.267673 2.6065028 -12.812603 0.25469366 1.8054115 -4.5890107 4.2632256 -10.624173 3.6955714 -1.6607087 9.065587 6.681091 3.1857839 8.018619 1.1015054 9.811494 2.2003355 1.8127186 2.684463 2.523518 0.6437389 -2.0770752 6.7381644 16.179682 6.3759327 -1.4854944 -2.8390384 0.4526981 -0.38497072 9.937105 3.132254 -2.8122108 -9.588507 -4.571886 -6.574162 10.725505 -3.2950535 0.46388048 6.683549 -8.169266 -2.6617262 -1.2771401 -1.2457341 12.15839 -4.9423447 -12.155212 -12.187092 3.4411745 5.717198 5.4120045 0.48984534 2.8246908 3.2684896 2.4516623 -3.3768039 1.5500904 13.874313 -0.7299574 -16.94214 -7.776946 -4.6019373 -2.4676201 -1.4848166 -2.5791008 10.932325 3.0399098 1.7972952 -9.004242 -3.2135122 -2.495034 4.3149943 4.524145 -7.9857345 7.3830314 8.565901 11.090893 0.09942214 -18.462202 -8.657502 4.5258384 -9.023317 -7.8240213 3.2131672 -1.0046694 2.3559644 -5.143487 9.414594 6.3586454 11.924395 -2.280637 0.96544415 1.3836344 1.5661482 1.1663307 18.879858 18.494146 -1.6546212 -8.551451 9.303061 8.265414 0.86419076 -3.8250422 2.7315693 -0.18639527 12.355228 -11.248758 -7.202732 -5.327053 15.041203 4.737291 6.119921 -7.7113976 22.25008 -1.7690585 5.572569 -18.60182 -2.865808 -4.6104383 10.4208355 5.3474236	Beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-D-Gal is an amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence with (1->4) and (1->4) linkages. It is an amino trisaccharide and a glucosamine oligosaccharide.
10347702	4.455362 10.296753 -6.0824265 -3.512854 -2.464087 -10.249388 -16.408066 4.69342 0.18192627 7.858005 11.612251 -10.135413 2.04537 23.595009 9.39762 -2.2760618 12.028357 -0.120327786 -16.348232 12.243711 -8.500128 -10.958608 -7.7465215 -7.002833 -5.674155 -0.5308826 -2.212585 18.89344 -2.4188714 -6.8912754 0.92311037 -4.9666877 5.6633906 7.784835 8.004441 6.305165 3.2549825 7.712947 -2.0139143 0.2548702 -5.9147344 3.823861 8.540626 -5.457417 4.2912507 -5.9351764 13.739465 -10.747515 -2.240821 5.412745 13.646972 -7.7602415 7.9889197 6.082936 1.5337068 3.051695 -6.3845553 -3.824669 -7.922684 0.6452482 3.7414026 -4.1025596 -7.1627746 7.4324903 -2.2387006 0.934916 1.7295407 7.2095695 0.659354 1.1057777 1.7619954 0.3756136 -0.99872184 -2.3118804 -0.16830172 -5.7309494 -9.204735 16.921835 17.393274 11.9215975 -2.17746 -7.8933597 3.150773 5.255963 1.7457347 -7.1355386 -0.56888187 -8.590102 19.640999 -6.697147 -2.844308 -4.408661 -1.4066252 2.108317 -3.26282 4.9622912 1.9198399 -0.43003845 -8.7360525 -1.446412 -1.9271139 -14.11378 -12.332104 -4.3179107 6.597252 2.1409528 -0.7432719 -14.494832 4.38199 0.8550989 -8.099494 -0.7063268 -4.2151694 0.06274645 12.54183 -6.758817 -0.39993978 -0.3190752 8.77715 10.977971 7.6692696 -0.13740648 -5.529171 -5.534814 15.396517 -16.5179 13.559174 8.168854 -5.3491025 7.4786267 5.9876757 2.7586193 -16.721281 4.2021036 15.00481 9.9385195 1.0669725 -6.328723 6.695226 15.739399 -2.2340655 -2.7808032 -4.670024 7.809381 9.501428 -9.516771 -1.7744024 4.719798 -10.33969 0.76124036 5.361668 -6.067924 -19.222418 1.7299511 0.796618 0.2510252 9.610685 1.6833408 1.7506348 -9.230773 -9.661974 2.2561297 -7.4625807 -5.029114 5.455175 -5.4580493 10.621377 8.144978 -9.179216 -9.032358 0.5120629 5.263447 8.473977 -1.8174392 2.7774687 -2.5105073 4.172783 8.65772 -4.1660376 4.4635577 8.096813 2.0517557 -11.400006 -5.2489624 5.3947296 -4.474134 -12.265989 6.0984516 -0.47946578 4.0427856 9.940911 0.7407476 1.3908169 -2.1134288 -9.669681 -1.9645121 6.34937 -4.679531 -1.2563158 1.3373804 2.061649 -11.55345 6.5682387 8.311008 1.7295673 4.1244454 3.1352987 -3.860565 8.770003 9.628089 -2.0333145 7.0268817 -0.6367396 -1.0234971 5.3079734 1.996056 -1.1567698 0.08920625 -3.8255568 -4.8352995 6.6560755 -9.617104 -9.847662 -4.653878 -5.848764 -7.817702 10.556099 -5.200216 3.4335372 -7.2094803 5.5707355 10.532221 8.688177 -4.9896917 2.2769275 3.9070458 -2.8806748 2.2353575 1.8180375 -4.4471636 -2.1112628 -11.214079 -8.657135 1.9349413 -1.4671028 -4.1123276 7.853927 4.641447 -8.038556 -1.5729046 1.8163304 11.292872 10.250145 -1.4342123 -6.833436 -0.20676214 9.261352 -10.487727 4.721304 -11.068536 -4.328445 -4.0667996 -9.581469 2.0649824 -16.110964 -3.8570967 -2.9768605 0.98474956 3.6151757 8.7765875 4.519302 -3.5807643 2.1613445 17.447891 13.204151 -12.699236 7.458886 6.294211 0.28426638 -5.569266 -20.87644 -8.406703 -11.096294 10.644571 7.8919916 -11.855566 0.80094314 -1.5616133 7.5319524 1.9630095 2.8920348 2.8919322 13.882483 -3.237106 2.4388313 -10.090449 2.2225366 -4.3609858 -0.024350498 10.204867	Aristoloterpenate-I is a sesquiterpenoid obtained by formal condensation of the carboxy group of aristolochic acid with the hydroxy group of (1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-ol. It has a role as a plant metabolite. It is an aromatic ester, an organic heterotetracyclic compound, a C-nitro compound, a cyclic acetal, an aromatic ether, an enal, a macrocycle and a sesquiterpenoid. It derives from an aristolochic acid.
14237657	-5.402877 10.2447405 -5.1031 -7.280127 2.6132195 -27.031498 -8.813924 3.3650563 1.2292619 5.343801 17.029396 -20.111938 0.92314374 30.135744 22.091257 6.53931 18.13122 -1.0897907 -35.64628 15.235211 -9.2102785 -21.93499 0.88341075 -16.789528 2.8270965 3.455943 3.4257493 25.69472 -2.6226964 -1.8431661 2.9019294 -6.109217 14.2640915 15.156921 7.276862 3.8911326 3.048785 6.535828 -0.44755897 -10.63292 -11.434724 4.1862826 -0.4399631 -17.415491 7.327856 -10.30362 20.526005 -10.626919 6.748782 28.550846 16.784267 -1.8232292 12.437913 7.0496106 0.78816414 10.700151 -24.803251 -3.964559 -7.384115 -5.086598 -6.7377744 -9.7823305 -6.4273524 8.284114 -1.0799782 -10.218901 7.018884 9.570485 -5.6553836 8.554488 10.178176 -2.1168606 -1.4039606 3.6223953 -2.6827228 -17.062405 -22.917557 31.835953 23.819227 14.575918 4.5242734 -12.635296 -1.7932489 -3.0465596 4.4466434 -7.556917 -0.23847377 -10.77383 29.287256 -10.997815 0.10611414 -17.53937 -3.3871388 0.9635512 3.2781274 5.6817474 6.859245 5.529028 -14.058628 -3.2783337 8.950453 -24.227428 -26.657171 -3.386016 22.132252 6.240577 -5.772926 -7.7934875 7.552455 -8.367266 -14.558642 -2.50531 -1.6748857 -1.7492448 26.408459 -17.670626 1.407987 -6.3253584 9.511926 20.226984 13.582678 2.5822704 -18.131302 -8.551168 23.641392 -24.364027 16.121143 15.900096 -19.131258 9.820335 2.5593073 5.1361594 -25.07552 -0.7437247 35.041443 19.42374 -2.7603269 -10.648295 14.169309 22.984638 -10.703778 -4.9983344 -0.98446167 13.12165 30.930546 -19.608849 -5.672326 4.9153314 -23.90358 5.069967 24.019974 -6.4618497 -42.197853 10.013741 -10.265751 8.967571 25.447924 4.0175686 -2.197515 -23.576056 -13.844833 2.4334998 -1.5177977 -9.858353 19.138042 -7.1309395 39.936775 13.766187 -9.582697 -18.825161 -4.104074 9.030265 21.801626 -6.931034 3.4275727 -2.449381 9.787605 6.589041 -9.822122 16.44443 5.777158 -5.8071 -31.353909 -11.669125 10.682507 -9.388322 -9.381353 0.41759074 0.3615134 6.3763123 10.601496 0.42880347 3.4824939 5.0965824 -21.543133 2.7340996 13.944188 -8.817051 -3.4407802 -2.2744868 10.728233 -24.260136 9.943497 13.083575 0.39701128 -6.174561 -5.884449 -6.812907 13.440162 8.42866 -1.7307194 15.1431465 -3.3197622 -9.376632 5.753923 5.602875 -1.2982173 9.972248 -0.40888214 -14.180426 9.540887 -24.942894 -12.150973 1.2472636 -16.51507 -12.458704 10.094703 -6.587554 3.6958644 -11.214291 18.895721 20.600851 10.193357 -0.60957545 -12.77217 -0.6889861 -6.1061697 4.4595695 -3.9675002 -14.54149 -0.5623724 -18.6994 -16.617052 1.2535414 10.086459 -3.320747 1.9083037 -3.803145 -3.3252726 2.01553 6.060691 24.088114 2.2026246 10.965096 -5.7200046 2.0516777 6.905677 -24.67916 -2.0337245 -8.052832 -4.865085 -15.063371 -11.005204 6.5829873 -22.769842 0.62209153 2.9236543 4.160438 5.1497006 15.07046 9.264868 -9.071501 -2.0956197 27.11761 24.595882 -2.5975518 12.760338 13.517254 9.06878 1.078215 -27.797836 -16.618376 -12.514153 15.872688 20.023628 -20.891523 2.3716416 -4.3697743 24.323868 6.5810876 -1.6356654 -2.3754196 24.56669 -1.5687879 5.3193026 -19.717941 13.160187 -15.393918 10.158494 11.009414	Arecatannin B1 is a proanthocyanidin consisting of two (-)-epicatechin and one (+)-catechin units joined in sequence by (4beta->8)- and (4beta->6)-linkages. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin.
21718	-1.5900669 5.1413755 0.3163948 -4.1613817 -0.058704823 -10.056949 -5.0351033 6.3788657 -8.689457 9.124108 2.878218 -6.7622285 2.4438133 1.5925283 2.6775339 -5.073497 6.500848 0.73134464 -11.067117 5.299406 -8.267534 -4.2932334 -0.8095553 -15.434675 -1.882497 3.947309 0.9818986 10.213716 -5.110766 -8.903087 -4.898948 -1.6799994 1.3500226 7.615001 0.96898913 8.527461 2.1470106 10.839777 -0.3062713 7.9262443 -7.0136037 -1.1215143 3.0141244 -4.3926754 -9.191723 -0.46356395 7.0223837 -3.151004 -3.9175398 5.0937147 8.448359 2.6285267 4.7133665 6.5287657 0.17163292 -0.2154333 0.3733503 -4.87519 -3.6634464 -2.685031 0.07313138 -6.896066 2.942093 9.016545 0.5880219 3.8509502 -1.161434 -0.84355265 1.0282815 2.0908122 0.23790869 4.273555 -7.601158 4.4726243 -2.5246465 -2.5933444 -1.5397502 5.5546174 5.76013 5.7593913 -0.32714877 -4.024485 1.6003902 2.7644405 0.4736691 -3.1095953 3.9604535 3.608181 8.99411 -0.48314863 -0.34757474 -0.84121096 1.2381016 2.2701778 -0.8168464 1.0049744 -0.82462764 -1.1819704 -3.7364466 2.4562173 0.18501611 -0.48572743 -5.3066425 -3.8558958 -1.8539937 3.076827 0.26389343 -0.91116935 2.9862797 6.837166 -3.9009826 -3.1641734 -12.318059 -6.4270515 3.7767856 -3.9942896 4.344104 6.433516 0.25266173 8.761415 4.19408 1.1722229 -8.4050045 -3.5983527 7.309131 -11.687043 7.03544 9.74997 1.1405104 5.083576 11.861524 -2.4108841 -10.883922 5.4922547 10.018237 3.825403 -1.0642538 -2.600829 12.303152 2.1731114 -9.094025 1.9634657 0.7945944 6.586323 14.198504 -15.574449 -3.6612945 5.404699 -8.643373 5.7474213 10.255215 -10.682618 -14.325474 4.251541 -4.6848874 2.3115292 7.295342 4.170588 10.648361 -6.4532533 -8.636672 1.191193 -7.0891986 -6.473151 4.4482746 -2.3845174 17.287178 9.378515 -5.5741096 1.1059321 2.840099 2.8908916 8.558822 3.5453012 3.2339015 -6.9121137 15.706554 6.13387 -15.9762945 -6.265298 12.253243 -2.3375556 -11.2870865 0.78225505 8.488982 3.814771 -9.773064 5.8112507 -0.8320633 3.2703316 12.421249 3.4293303 -0.024659384 -2.9149806 -3.3207152 1.6285603 6.5130825 4.046407 2.030407 -0.3218544 -6.2281265 -10.112228 2.8572364 6.1234126 -1.9576538 -4.3115907 4.440697 -0.17350465 5.4469247 5.2668977 -0.0059131384 9.43913 6.3011813 -2.7007985 9.089533 0.13346949 -11.305872 0.4983687 6.6858363 -3.9989853 -0.008772448 -4.8899407 -8.98654 3.4947772 -16.062418 -1.0263205 3.5218835 4.261688 -1.032193 -2.542921 4.5715227 9.29217 -2.4353566 -3.0145633 -1.5359892 3.5560076 2.0963268 -0.72631717 -1.7802043 0.18396296 0.21420011 -2.27236 -2.9925475 0.805138 0.6190839 -5.814819 4.1381297 -1.8124514 -9.248442 3.3362012 8.515571 6.8654265 2.2381423 1.2360034 -5.7579117 -2.4070942 8.013578 -7.5914493 -1.8595437 -6.8426294 0.9303816 -4.5864305 -5.33366 0.0907911 -2.5174947 -0.5633551 2.5671592 -3.116731 5.4264016 2.916301 -1.4993893 -0.26144236 6.7365026 9.608551 13.397345 -1.0013548 -4.667101 1.8295937 -2.2218702 -3.7819884 -11.15585 -7.0637655 -6.060366 1.8649298 6.857882 -2.632337 8.220212 -2.734215 7.798585 1.0973655 9.757972 -0.2500084 9.537044 -4.032442 1.6322584 -10.676293 4.039075 3.6741889 8.533457 7.8073535	Alverine citrate is the citrate salt of alverine, resulting from the reaction of equimolar amounts of alvarine and citric acid. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used in the treatment of irritable bowel syndrome. It has a role as a cholinergic antagonist and an antispasmodic drug. It is a citrate salt and an organoammonium salt. It contains an alverine(1+).
8842	-0.28568166 0.72082686 -0.0071098655 -4.2741637 -1.5719604 -1.6444677 -0.84785837 1.4783368 -1.601326 3.0742931 1.7795998 -4.150622 0.6815445 1.9533408 0.780098 -2.415035 0.117385864 -1.1198919 -4.2599626 -0.83538586 -1.5395851 -2.4036508 -2.3704057 -4.471655 -2.0678587 -0.21091159 1.2524494 6.338012 -1.8622651 -2.8245955 0.09495556 -0.8831599 -0.80820596 1.7041986 4.7342234 2.5381422 -1.1193429 2.242024 -0.8671387 0.3929671 1.6812655 -1.6905413 -0.33428845 -2.529373 -3.580597 0.93523437 0.04663284 1.5676847 0.9022643 4.0438895 2.0097306 -1.1707788 2.1406035 2.5089052 1.6569108 -1.5563589 0.28056806 -0.6396022 -0.19650102 -2.9768584 0.15292054 -3.1536355 2.2325404 5.0485682 -1.3507476 1.65915 1.668323 -1.3338058 1.2479136 -0.34432483 1.2255819 1.3604155 -4.228422 1.1594088 -1.5381858 0.060314395 -2.232437 3.3123205 1.3991647 -0.7413644 -3.0457916 0.67932975 -1.0220423 2.0915358 1.4608719 -0.97033435 1.7400463 -0.7055746 4.599072 -0.76657695 -0.8231574 0.40079048 2.68699 -0.3843639 0.10535039 0.7677006 0.6438859 0.81032395 0.7545622 0.4132586 1.451427 0.81132555 -2.6726193 -1.2178388 -1.9397808 1.8475782 -1.0528908 1.1857896 1.1700302 2.3790054 -2.4413497 -0.33640233 -4.431364 -1.5068643 -0.16860703 -2.216993 -0.9188791 2.6401904 1.921887 5.1721807 3.3350236 2.0771222 1.2286072 1.7325859 -0.19592033 -5.2186365 4.0917344 4.6220183 -1.9919231 1.9523664 3.8371356 -0.98261553 -4.4740477 2.4777784 2.9632497 -0.54172885 -0.7707564 1.9436045 8.241831 2.0257757 -3.982497 0.04135468 -0.637876 2.8397834 2.9780302 -8.151793 -1.6357802 1.9505347 -4.6963115 1.2684463 -1.4253812 -0.97657675 -5.6551404 3.5396206 1.7549233 -0.7231988 2.409863 4.2512794 5.840799 -1.4142271 -4.8848376 1.0093218 -1.3263901 -4.420385 0.5028649 -0.0342613 2.1174054 3.5840309 -2.968187 1.4044814 1.8303022 5.2868857 -0.58641255 1.4163077 -2.548981 -2.1339993 5.1659403 4.940951 -4.1006575 -4.997817 0.27628443 0.024653113 -3.0300431 0.6203657 2.8590364 1.568324 -1.2609388 0.8640141 0.9667422 1.794444 1.1512109 5.6141467 -0.0034367144 -1.01625 0.9238551 0.8559672 2.076308 0.9403835 1.3940066 1.9838762 -0.34521577 0.5308716 1.9868913 3.312948 -0.017350499 -1.5006075 0.8525361 -1.6852202 1.2810531 0.6411125 -1.5664947 0.3556829 -0.87792766 -3.5484986 0.012480158 0.040809423 0.29778686 0.25278667 2.8350935 -1.1271313 -0.8524375 2.4549139 -2.4009898 2.2104244 -5.369681 1.3590918 -2.291614 1.817894 -0.841496 1.9222382 0.75932753 0.76573974 -1.6370802 -2.2567174 2.111653 -0.3099 2.0067968 -1.3117898 -2.2667232 -2.3101842 -1.0382943 1.5568284 1.0968256 -1.4180238 0.88879114 1.9319655 -0.5305681 -0.7132866 -2.386294 1.8971004 1.8276733 0.16368644 0.84274364 1.5103036 0.7564178 -2.0751147 1.8479179 -2.0146692 -1.3063148 0.040293366 -0.7839069 -2.9394286 -1.967234 0.11785123 1.3016083 3.0401223 2.39239 1.434504 2.5277007 -0.7759174 -1.2680035 -2.3174393 0.28321522 1.5713923 2.510151 2.1420238 0.2928294 1.0019488 1.9623203 -0.7034941 -4.8390703 2.9110255 -1.6362659 -0.30474013 3.5005276 -0.93485415 -1.270808 -0.3451365 3.9391584 3.0276308 3.2485566 1.7126925 3.0128777 -1.1888102 -1.0498729 -4.995664 0.5088209 1.1371344 1.0311078 1.7099379	Citronellol is a monoterpenoid that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7. It has a role as a plant metabolite.
91828240	-14.015077 33.451534 17.485727 -2.738759 3.5898225 -93.86612 11.608738 -3.3269582 57.636227 19.984451 -2.7099776 -21.975254 -47.07186 32.89633 25.894886 -12.313726 26.4282 -41.87386 -115.00083 53.83114 -28.476545 -73.476494 -52.643642 -22.35568 -44.299175 11.524843 11.0715885 29.785248 8.549008 -29.791569 11.760494 -8.520686 13.457913 41.99009 82.32363 -0.5164727 -23.826422 49.544415 9.953645 0.07228824 -52.360836 20.398983 -10.066765 4.2323494 -14.055537 -2.1548102 -5.21293 31.950527 -3.5888255 100.868904 34.464634 -15.372098 48.452213 5.699296 75.688896 2.147596 -19.430357 47.40542 -18.53527 -8.512415 20.797146 -34.33213 4.0480742 27.089071 -29.857817 0.10365204 21.640413 20.09576 -2.2239797 -37.08113 2.565248 21.122208 -52.10334 22.564219 0.39161193 -31.59347 -83.79829 54.045307 -3.745359 13.7243805 -48.79003 -33.414726 -25.093576 14.858153 27.325823 -12.082428 41.84947 11.223409 37.787 -17.286915 -8.142795 -0.68490595 -1.7656183 16.99964 -10.290526 -23.05682 41.07868 13.517282 3.5052295 -18.729097 47.077843 -6.0030775 -64.62702 -2.1584735 44.677605 20.954536 -6.1932335 2.9731212 6.7205143 25.196695 -36.050034 30.366627 17.638304 -8.776517 69.70238 -45.393158 -19.293804 25.590593 49.74704 36.8556 44.367256 16.721453 -52.708027 -18.010431 32.081898 -96.02213 79.85013 37.398254 -60.722458 38.881523 -0.5276271 18.864697 -60.72838 80.43274 101.51725 22.248148 24.008411 -16.98672 72.61453 66.626724 -39.01993 -1.6827794 15.513345 19.830814 103.76132 -35.49718 -36.54383 77.74421 -61.05225 9.786465 41.45765 20.611649 -44.943825 19.905191 -1.0946426 26.846462 86.94404 47.02667 93.760254 -22.190428 -88.26378 5.9366455 -41.204372 -1.4897832 28.212008 -12.022548 132.6781 38.526302 -53.396366 -1.0576456 39.788696 54.741833 37.531345 -9.627306 -15.46773 2.159506 60.584362 60.02543 -15.314152 -10.176996 -51.947716 11.243343 -47.308376 0.9422028 4.82671 -18.41888 12.180372 -37.558662 16.324078 -4.8721166 31.033152 25.617653 12.91255 32.08895 6.438748 32.593426 7.855447 4.0058765 10.791156 11.62969 3.4996567 -7.5808477 26.35671 65.78779 25.080524 -4.346028 -12.087581 3.6268446 -3.4475977 37.69285 9.566509 -14.576037 -36.78699 -20.007029 -25.473455 41.06131 -8.99291 1.1160378 21.393925 -28.11659 -10.766961 -4.081953 -2.5995522 44.040886 -19.770033 -45.637123 -47.23077 15.081813 22.486376 23.645172 0.04403001 12.323729 13.427864 5.6478014 -11.431008 7.3986826 51.85553 -4.474955 -66.920586 -30.620604 -15.131946 -5.855746 -2.763551 -12.351117 40.42622 11.7721195 8.972592 -35.202103 -11.918486 -12.48411 16.502525 15.897492 -30.117056 29.142256 30.225977 41.43573 0.55065745 -69.861595 -30.048521 19.647615 -35.365795 -28.37653 10.71382 -7.2663827 10.302113 -18.968098 32.99561 26.797062 48.236042 -10.005932 4.9122806 0.62664926 6.8634214 4.134428 71.943054 64.82716 -8.82119 -32.11165 35.352913 31.622585 1.0423573 -14.794814 11.536874 3.7096803 45.857975 -42.27894 -28.54289 -20.475885 58.1492 15.674891 22.899286 -29.549608 82.68677 -8.785574 20.664623 -70.769226 -13.434103 -19.28786 38.351475 17.83497	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino oligosaccharide that is a dodecasaccharide derivative in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
70678997	0.3337725 2.0125523 0.050017953 -1.4863422 -1.6884862 -3.6516523 -1.2586435 -1.5757322 0.1947427 1.0553769 0.45925432 -1.6363637 -0.57699275 1.8159077 -0.8556311 0.44320425 3.050105 -0.014751583 -3.4647121 3.7607791 -1.6021279 -1.1052544 -1.5054591 -2.6070604 -2.5512497 -0.3950605 0.023694843 3.2039125 -0.54098994 -0.6877407 0.611911 0.40214795 0.5630229 3.4352064 3.2136717 0.63107437 -1.9023194 1.9480972 0.489442 0.9805854 -1.3389872 1.3940046 0.6750817 0.21695827 -0.15662852 -1.6400905 0.40401915 0.57432747 0.17148808 3.0955288 2.0213723 -0.9669547 1.2836081 0.8353875 1.0595509 1.0730265 0.7505561 0.3219638 -1.6858656 -0.93082374 -0.6105926 -1.489309 -0.121006295 3.5227191 -1.3467062 -0.8410921 0.4667392 1.8154935 1.1294258 -0.41109782 -0.5168259 3.9659019 -2.2200046 -0.88630277 0.039502002 -3.2709575 -3.4843879 3.4997075 1.1008551 2.5220263 -1.8849407 -2.2552443 -1.0364728 2.8071449 2.4446292 -2.197114 1.1408898 -0.14191921 4.586335 -1.626054 -0.20711103 0.12418923 -0.3962841 2.4684358 -1.2673132 1.3862495 -0.39852273 -0.19027258 -0.09828143 -0.70879614 1.6921803 -2.4826589 -3.79315 -1.2575506 2.7848034 0.7634851 -1.5820966 -2.322725 -1.9006742 4.081593 -1.5400728 -0.84643257 -0.014087856 0.46445787 3.067057 -2.853686 0.39941227 0.50091463 1.3076015 1.123025 1.4558526 0.42653045 -3.1833782 -1.2447778 2.984902 -4.9741707 5.340878 1.0047514 -0.6967565 3.1115985 2.673533 -0.16958477 -4.2121334 3.922261 4.636389 1.1651684 2.2095819 1.6038489 4.465371 3.4843905 -2.7194157 -0.6164404 -0.031211942 1.965987 3.8184056 -2.4552662 -2.4362133 4.4541254 -2.610298 1.9328175 0.52659166 1.2542787 -3.285724 1.1804928 0.27767658 0.10543913 4.143122 2.1579633 3.8350415 -2.762278 -5.1350303 -0.19869179 -3.1661453 -0.859073 -0.8139802 -2.9075754 6.3961234 2.66138 -2.5513856 0.057291422 -0.5377171 1.4178401 2.1613111 -0.1935564 -0.23324428 -1.2614604 1.7001696 4.108468 -0.9475108 -0.04300432 0.30244547 0.8384003 -1.7652009 0.28214234 2.0555453 -2.0039334 -0.46563727 0.0022644028 1.6694202 1.1292665 2.931079 2.3308232 1.9725866 -1.6174688 -1.3556563 1.2181115 2.616098 0.21925193 0.8513767 1.1244519 0.33135352 -0.52521044 2.1814573 3.884443 0.9988963 1.1018687 0.33474353 1.6554978 -0.12861472 3.1315548 0.507303 0.25287074 -0.30906904 -1.7851872 2.0395176 1.9963497 -1.307424 -1.1350924 -0.096926 0.30996984 2.1263356 -1.4721814 -0.75076956 1.1553922 -2.3808246 -2.2071524 -0.91254634 0.31065094 -1.5784863 0.74016345 -0.16614026 0.5859822 -0.26425934 -0.50689167 0.19649261 1.8217472 1.4078443 0.8394942 -0.9951888 -0.5524552 -0.081444114 -1.4779824 -1.2634372 0.044750467 -1.1622841 -1.5385104 0.76306486 0.88633674 -1.0979832 -0.24538447 2.4178522 0.13147628 -0.93331784 0.5419789 0.73631716 2.269725 1.8763237 -3.9878733 -0.09913656 0.116829686 -2.5111744 -1.6853414 -1.8745079 -0.34738123 -1.6509238 -1.629324 0.57348454 0.20227401 3.09855 -0.15044221 -0.906993 -0.4894874 0.40120226 1.8522254 3.1468008 -0.007482011 -0.50525236 -2.0602534 -0.664626 -1.266042 -3.95491 -1.7322454 -1.8157947 0.07502255 1.8719013 -3.0760136 -1.0818701 -0.52042305 3.6708617 -0.15704978 1.9764142 -1.8769059 5.258691 -1.2500156 0.23926526 -4.4579206 0.30969477 -1.4692612 1.9159032 3.43838	Methyl 5-(hydroxymethyl)pyrrolidine-2-carboxylate is the methyl ester of 5-(hydroxymethyl)pyrrolidine-2-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol, a methyl ester, an alpha-amino acid ester, a non-proteinogenic amino acid derivative and a secondary amino compound.
22976707	2.4441319 1.5464272 -1.1185312 -0.10655992 -1.7519842 2.2429447 -1.1624221 0.18658425 -2.1475227 1.5379298 1.46647 -0.77567065 0.6730836 1.6416523 0.5792891 -0.0228692 1.6611555 0.13539267 0.31284922 1.6175061 -1.9290977 0.57208604 -2.893767 -0.29924878 -1.5745951 0.9404103 -0.66303706 2.2560868 0.3953557 -1.1060302 0.24488989 0.22511517 0.5192383 1.543433 2.580038 -1.8937609 0.8074498 -0.39179772 0.7529564 -0.15904778 -2.0593874 0.057548128 3.074209 0.19687444 0.07720289 0.4632932 1.6110445 -1.8574332 -2.4200852 -0.09512773 2.036808 -0.93368566 -0.20537603 -0.17071305 0.19922301 2.0061324 0.061861508 0.83302736 -1.2755187 0.25892544 1.6945733 -0.92545867 -0.76239896 1.9721534 -0.1964758 1.0407171 -0.92289114 0.83085406 0.17967986 -0.761605 -0.59081215 1.4365635 -0.3354525 -1.7439378 0.34349954 -0.22534266 0.42192423 2.4928305 1.1850145 1.0989306 -1.4589542 -0.7554183 0.24318334 2.4464867 1.002294 -1.7985972 0.20435704 -2.137988 3.7749424 -1.3510752 0.23906834 -1.4566163 -1.0553677 0.86595803 -1.121028 2.3658533 -0.8182692 -1.256413 -1.6495297 0.056337688 0.72122765 -2.809287 -1.7228208 -0.34002167 1.6992912 -0.03587558 -0.8212619 -0.9907152 -1.3136193 1.5051771 -0.31257823 0.5480175 0.8633842 0.76683193 1.248224 -0.7939337 0.70558345 -1.1310623 1.7217101 1.6788738 -0.8921765 0.013735546 -1.2215655 -0.20067927 1.1059339 -1.6645341 1.7979146 0.096447006 0.7835367 1.467231 1.1089615 0.4761646 -3.362758 1.5498086 2.0630088 0.22447431 1.4284163 -0.32631773 0.89141643 0.97882783 0.34922135 0.7867533 0.95842254 1.5435772 -0.0976318 -0.18097173 -1.8036256 2.44257 -0.026680917 1.1952764 -1.1771904 0.17571837 -1.1754603 0.15775186 -0.61146057 -0.89664686 0.7828376 0.6524711 0.046840817 -1.165665 0.18742329 -0.33847678 -2.643768 -0.2571589 -1.2938493 -2.243802 1.6283203 1.3475748 -0.057060063 -0.43681306 -1.7728959 -0.8775916 0.47210702 -0.012737438 0.079762354 0.07710858 -1.7316229 0.5258661 -0.5048213 0.42634794 0.87446284 0.24060997 -0.7846695 0.22581571 1.290351 -0.61502594 -0.6846521 0.6566491 -1.0645525 0.7263864 2.2079015 1.95313 1.3857858 -0.9198819 -1.0702256 0.5816155 0.6325296 -0.79676414 0.7219096 0.745059 2.1892376 -0.48461774 1.6005147 1.68038 0.46958372 0.7530828 0.3703181 -0.28952393 -0.7309124 2.8673651 0.54198414 0.3819728 0.30254248 0.5634522 2.432917 0.10531284 -0.59021 -1.441735 -0.40893537 1.3346349 3.0183406 -2.0269232 -0.14371163 -1.7640665 -0.8904686 -1.0978386 -0.5058699 -1.4298499 -0.23477858 0.62629837 -1.5247395 -0.034701973 1.5807178 -0.038612902 1.1856066 1.3700655 -0.60068876 1.0029988 1.0427885 -0.8759471 -0.5588809 -2.46599 -2.000889 0.5148635 -2.8523052 -0.34002835 1.4858953 0.66037285 -1.8586595 -0.6533676 0.9937534 1.056098 2.8973274 1.2325584 -0.047014363 1.8495358 1.2340466 -1.744003 0.08939399 -2.1465003 -2.5905633 1.7217125 -2.1318474 0.38586602 -2.1081007 -1.4338169 -0.27614486 -1.2764274 2.4380789 1.9426632 -0.41988203 0.69888395 -0.27756813 1.5532899 1.3232514 -3.2010398 -0.4048853 -0.022690445 -1.5593778 -2.1320405 -1.4156603 -1.8012599 -1.9274869 0.6629703 1.1521517 -2.4678965 -1.5236797 -0.5922433 0.03440675 0.6046992 0.48713297 -0.23737086 0.6182363 0.18085885 -0.045986712 -0.99633026 0.5988621 -0.7934324 -1.1676136 0.6399537	1-piperideinium is an iminium ion obtained by protonation of the imino group of 1-piperideine; major microspecies at pH 7.3. It is a conjugate acid of a 1-piperideine.
136273283	9.771548 30.772875 -2.846347 -0.27701208 9.507522 -34.180393 -11.315413 22.938295 20.36645 12.635673 15.464953 -25.488892 -4.97229 32.366238 8.470513 -3.5223737 9.697948 -0.60537195 -50.62931 20.841114 -20.588577 -18.97305 -31.802261 -10.518274 -22.564749 0.24004416 -6.9976287 20.822296 0.17634276 -18.885065 4.8525343 6.828189 8.450783 13.360305 30.563145 1.6141163 4.0415325 17.720585 3.8465502 -15.40697 -12.680066 8.689406 -4.747028 -8.484256 -18.344099 -0.9899939 8.397923 1.391173 4.5364614 8.48366 21.640589 -11.953861 11.483034 14.916618 16.718718 -10.584784 -3.7817986 -9.229409 -18.322563 -13.631302 2.9922075 -5.627342 10.369274 17.748415 -13.064738 -2.2612858 1.6497325 8.890367 6.035431 4.134419 0.341212 3.793062 -24.641312 5.324931 -1.7912755 4.538122 -23.829828 23.175465 11.146152 11.646066 -7.383994 -15.610697 7.8557754 13.177094 -7.3262634 -0.87813103 22.538832 5.3042536 18.12126 -20.948227 -7.072766 -6.3684464 6.9538207 -2.504458 -11.247883 1.3172609 14.617692 -7.0144844 2.192994 -4.6733036 4.838914 1.6963029 -24.503433 -1.1097231 13.711754 -3.1821978 11.694034 -5.451133 3.953391 24.063364 -18.206503 -3.4016762 -5.5713634 -6.699815 30.237291 -8.102472 0.78597426 0.8222276 26.822002 15.253951 23.502655 -3.7451477 -44.925842 -2.0359795 22.219408 -23.794722 42.25543 13.343885 -5.2102323 22.50838 11.149476 5.7115884 -30.204632 27.089516 44.91199 4.6487913 17.418951 -1.4631026 25.967358 30.012125 6.383323 -8.20653 6.2436414 19.265377 34.166405 -10.233754 -10.825939 37.773415 -31.391802 4.2460585 25.709755 4.0610595 -43.207832 -3.2748256 -9.063317 7.861727 32.983154 24.040886 22.25413 -16.654829 -12.382637 -5.5458446 -39.748825 -7.510273 4.3106422 -22.5523 48.882156 14.002084 -12.725694 -7.6959887 7.851741 -2.684261 24.550205 -15.627634 6.3108635 -5.8853946 19.036726 2.4667215 14.8013525 12.9345045 -4.576626 -0.027818564 0.0041481853 -9.501271 24.466537 -7.977616 -0.25705954 -8.337206 1.2225298 -13.286627 27.316132 3.5936615 -0.6598911 -5.801417 -10.737695 11.964756 -5.7237496 -14.045185 -7.4979177 -1.285836 1.9321039 -14.557149 16.40009 18.54472 13.566724 10.6925 4.322417 -17.552732 15.895608 16.702541 10.159631 11.339598 -3.0863478 20.313314 0.26532397 20.561296 8.900394 14.155297 2.2810242 -8.749333 -5.832394 -39.64553 -10.941837 4.989167 -17.244686 -21.026567 -7.1280274 -13.679725 10.508601 -12.989448 -2.431986 14.473933 0.20224509 1.3043547 -5.9660525 4.099384 22.600616 -2.5850387 0.15446125 -8.749379 4.39314 -17.58006 -11.41369 -1.2100708 11.504761 -4.1552815 4.140757 -11.302473 -0.7312784 -6.747083 14.745451 11.197353 10.247618 -0.16381286 0.6049172 18.911001 -3.3922272 -34.88715 -9.225629 -6.4178543 -10.837757 -7.1631727 -7.7432585 8.761211 -0.93876576 -7.9784408 3.9828076 2.694811 0.5983478 1.8898585 3.8053355 13.844142 12.861828 -10.802578 32.610546 4.1166306 9.851422 -18.433458 -2.4234185 3.2169023 8.647329 -17.85124 -5.2801003 2.1028435 6.4785 -24.970963 -3.2433097 -13.065492 6.2772884 -13.462472 3.2476964 -9.406234 23.473923 -9.713253 1.6157256 -16.325169 -7.709525 5.9917703 -2.2286217 7.7880893	Poly[d(GGA)] is a single-stranded DNA polynucleotide consisting of a repeating sequence of two deoxyguanosine residues and one deoxycytosine residue, with all residues connected by 3'->5' phosphodiester linkages.
11966294	-0.053292163 1.2709577 0.3254979 -2.2409453 -2.0754826 -3.4969697 -1.1173549 -0.10136704 -2.5285232 0.69017416 3.2551901 -4.521113 0.48718354 -0.0023137927 -1.0381875 -0.8344158 -1.705271 -0.4823809 -3.116926 1.3312647 -3.8223534 -2.2542014 -0.94185394 -2.7153711 -1.4041691 1.2153599 0.5165431 2.1317458 -0.7765933 -1.8919203 0.70891094 -3.3598554 -1.4466438 2.9488463 2.6957295 1.6292659 -1.2240323 1.556739 0.5826722 2.6441 -1.2693713 -1.9048238 -1.5243915 -1.2598948 -2.3830953 -0.19068587 0.42724755 0.811558 -0.69464844 3.4433482 3.0693724 0.578931 0.45989025 1.8378384 1.1562579 -0.007900432 1.3213513 0.5430821 -1.1065679 -1.1851476 -0.6368537 -3.178919 1.6123395 4.167823 -1.1223005 0.90713847 2.3917618 0.964281 0.33300385 -0.058408268 -0.39652994 2.0433748 -2.3724995 -1.4065616 -0.8808391 -0.3565777 -1.9113209 1.0864724 -0.049291015 2.700389 -1.5108699 -0.08714299 -0.54387164 3.3245826 1.5001446 -2.6132257 0.3904684 0.9632177 2.8695226 0.7346463 0.019228391 -0.06995258 -0.55696505 0.38021523 -1.0603397 2.9591067 -0.37396705 1.4714426 -1.4905818 -0.40383777 1.0487016 -0.17386462 -1.4899901 -1.162341 -0.46859774 -0.93331414 -1.1891522 0.6845377 -1.2851505 1.3126713 -0.8483754 -3.0304956 -2.8431776 0.039125852 0.8968986 -0.10917574 0.5939338 2.4382358 1.931847 1.6835208 1.5656203 0.689327 -1.9475396 -0.06397349 0.8377773 -2.2750869 3.6513307 3.7068253 -0.38317585 -0.60480314 3.597705 0.056001112 -2.8071368 1.4785779 1.5388739 -0.15954946 0.12436424 0.4292143 4.880428 -0.90260017 -1.643166 -0.6687127 -0.33410853 2.1223967 3.0281389 -3.825967 -0.2278789 1.2841035 -0.53253675 0.68816376 -1.2761486 0.116614506 -4.4677596 0.66448575 1.372987 -0.44558185 2.2556179 1.8813881 2.131689 -0.5976488 -2.459654 0.90904546 -0.44215387 -2.799465 0.47620016 -1.7333068 3.2806363 1.8878497 -2.4250624 0.88042766 -0.7087758 3.6495173 0.20924573 0.49341172 -1.224228 -0.9073293 4.213459 3.4053516 -2.9073184 -5.1271596 1.9028434 -0.015290439 -2.2269456 1.0302432 2.403339 0.097513735 -1.998644 0.9601476 2.0133672 2.883473 1.958998 3.6560462 0.26874334 -1.7199023 -0.3001811 -0.06323436 1.2707459 1.1559125 1.0797147 0.01986152 -1.0691081 0.88395953 0.99864095 1.8016514 -0.71790427 -0.61461073 1.5391413 0.1803715 1.4539214 1.4233041 0.6905906 -0.7685797 0.4003312 0.11818197 1.163247 1.0456462 -2.1582205 -0.597761 1.7574786 -0.28972018 -0.4308053 0.69524056 -1.3101685 1.4006398 -4.6230693 0.37964576 -1.6808 0.9355919 -2.6537628 2.7083716 0.5333946 2.1624112 -1.7877327 -1.4333165 3.0298123 -0.25702855 1.6397909 -0.3816029 -0.82321197 0.09098034 -0.5581711 1.3646595 1.1335782 -0.29716387 0.5278341 -1.5643469 -1.545796 -0.48275766 -3.2118096 0.40992075 2.2646883 1.0824231 -0.62816226 1.6108038 -0.16579849 -0.5701042 1.0506228 -1.1436063 0.71232605 0.73263395 0.80207783 -0.85796463 -0.46810758 -0.7224963 0.84162563 1.5294333 2.2241488 -0.14275695 3.1918836 -0.7699955 -0.05250451 -1.4814944 -0.19500974 0.58610904 2.8030596 -0.6046836 0.38884073 0.1576312 -0.3901188 -1.704807 -1.7995462 0.6924484 -0.6816597 1.7527561 3.5755394 0.58571273 -0.59674025 0.6330571 1.5908058 0.20739916 4.0662546 -0.08388063 1.906159 -3.846881 -1.5389385 -3.3956528 -1.4130367 -0.37219074 1.3052268 1.3013971	D-isoleucinium is the D-enantiomer of isoleucinium. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate acid of a D-isoleucine. It is an enantiomer of a L-isoleucinium.
162602	-0.7026343 3.8140624 -3.4924488 0.06581378 -0.36415702 -3.5651312 -4.8358607 2.0548227 -0.7709045 4.0911007 1.1893051 -3.8599212 0.31211215 5.7266326 1.3836718 -1.529201 1.5307007 1.1662706 -6.013661 1.4213805 -2.717515 -4.175088 -2.9487917 -1.3968399 0.4647695 0.5786082 -1.2403257 4.0077877 -0.84215933 -3.5601115 -1.2767981 -1.7041565 0.9867504 2.5842369 1.1682183 2.4353538 -1.3264234 1.7140973 0.07129647 0.5109468 0.46528742 -0.48903838 2.3815317 -2.496104 -1.9112025 -1.115648 0.868607 -0.5386676 -1.2173276 2.1420324 2.6936588 -0.07375015 2.3153932 2.3855584 -1.547816 -0.15991075 0.88087016 -3.4036188 -0.96722347 -2.2818546 0.8214976 -0.2940681 -0.48210427 -0.44841334 -0.36623314 1.1371042 1.1245284 3.2165773 -0.80156493 1.1106893 1.1956546 1.9268447 -2.0446186 0.20721 -0.09900777 -2.228464 -1.0628797 3.4847872 2.622944 3.9002454 -0.62563974 -2.1785078 0.84576476 2.21349 0.63266873 -1.2678733 1.4327705 -0.5694057 4.6859975 -2.1304836 -0.6385212 0.42643452 0.24171358 -0.69055736 -1.59569 1.5162184 0.005763665 -0.37720674 -2.138792 -0.2903583 -2.2387674 -1.3665111 -3.449993 -1.7181394 2.830504 -0.95473135 1.4778934 -2.416046 -0.24831659 1.4908469 -3.21157 -2.320088 -2.8019211 -0.6149756 2.4525924 -0.19524652 1.3068925 -1.1389636 1.4220027 2.0688815 1.9708439 -1.0173105 -4.0983253 -0.8842552 2.1637154 -3.2799253 3.5236418 2.5420835 -0.14106268 1.9405545 4.761133 0.6811163 -1.2330836 -0.4291761 4.150236 1.6380337 0.72677577 1.2950099 1.9692287 3.8400478 -1.0881758 -0.12492344 -0.5247498 2.5444348 2.9061084 -1.6909652 -2.6034443 0.83882844 -2.7892652 0.08397419 3.3982873 -2.4133563 -5.172232 0.30047226 -2.6710982 -0.18307333 4.0158606 1.2135639 0.5998474 -1.7104765 -0.061961874 2.0996315 -2.5898967 -2.7183056 3.2065113 -2.3151853 3.1300056 0.6590565 -2.7717621 -0.9221184 -0.12044072 1.1346682 2.1974387 -1.2644652 1.3455714 -2.3246017 2.321341 0.23366567 -2.4370434 -0.20007603 2.6053867 0.9266343 -4.042618 -3.280448 2.3217862 -0.16031957 -3.781168 3.3079555 0.47919592 0.9179833 3.5482183 2.139732 0.7163871 -0.64643323 -2.7461958 0.54769075 2.273801 1.6565429 0.3787772 -0.7543213 -2.3643029 -5.65711 -0.08006113 1.1964262 -0.26047385 2.416499 0.38360038 -2.1279418 1.786805 0.5329578 -0.8562932 4.86281 2.3040366 -0.5919673 1.592576 -0.96170056 -2.633796 -0.2778886 -0.70158315 -1.8283788 1.0523584 -3.2298625 -0.86930996 1.0163951 -3.772159 -1.7470123 2.073498 -1.2587225 0.1438826 -2.8894858 0.37889877 3.745873 1.6321431 -3.2597837 0.49685892 1.3499446 2.3361588 -1.1678332 0.99022806 -2.5261974 -2.153852 -1.7060764 -2.5563405 1.0398227 -0.6620122 -2.666083 2.430343 0.19079918 -1.8169562 -0.748422 3.0671403 1.7539127 -0.6436309 0.7851295 -0.4897133 -1.2996244 3.070675 -2.2017262 0.73417246 -2.1854615 -0.108822644 -2.32822 -2.7057471 2.2913828 -1.3385911 -0.65962493 2.0338757 -1.0297283 0.23633642 1.6646127 0.10309096 1.255982 -0.5773092 2.2325082 3.512095 0.010978907 1.6545935 1.1896073 0.84797704 -1.6779444 -3.0242953 -3.454467 -0.9939028 1.996233 4.223454 -1.8101382 -0.37501726 2.0062647 1.8516393 0.31174368 -0.34636676 1.7539055 3.5844724 -0.27187517 0.8083463 -1.7420268 3.755668 -0.7141509 -1.4292578 3.7329376	Dopaminoquinone is a member of the class of 1,2-benzoquinones that is 1,2-benzoquinone in which a hydrogen at para to one of the oxo groups has been replaced by a 2-aminoethyl group. It has a role as a metabolite. It is a primary amino compound and a member of 1,2-benzoquinones. It derives from a 1,2-benzoquinone.
439902	-0.571987 2.829094 -1.6771456 -2.1695385 -1.3517989 -5.343995 0.25023556 2.327468 -1.1759851 0.3740035 1.0565718 -4.632229 0.121820986 -0.6274424 -1.4531088 -1.0577699 -0.66245186 -0.6148002 -6.365036 2.9707224 -3.541534 -4.54343 -1.2021915 -3.6188018 -1.9000463 0.88696194 1.2351745 0.85145867 -1.8509566 -3.1295025 0.06704396 -1.7874247 1.1734525 2.985578 1.7467433 2.6746063 -0.7925764 2.336437 0.14835493 4.244423 -1.9692078 0.42329448 -0.92538965 -0.6198492 -3.9523482 0.98435086 -0.68766683 1.3568056 -1.9994524 2.9130797 2.5798328 1.5510912 -0.16266383 2.0386682 2.1887336 0.90445715 0.6297922 1.1139545 0.13935682 -1.8032026 -0.57250845 -3.379503 3.2605367 4.008215 -2.9767008 2.2951534 2.9129436 1.5400178 -0.31239307 1.0460656 1.8396734 2.892613 -2.802161 -0.14184755 -1.9167497 -0.89341956 -1.7898561 0.622735 0.5894861 3.1955566 -3.4352207 -1.8991292 -0.16961013 2.148597 2.0337 -3.1554384 -0.82409203 2.54535 2.9682598 0.36964285 -0.46707624 -0.7244979 -0.54549766 2.2129507 -0.27563515 1.9725332 0.38565773 -1.0198443 -2.8383768 0.551165 2.2961018 0.6406863 -2.2707317 -2.9309692 -0.36912277 -1.4117726 -2.3042212 1.840348 -1.0394776 0.34476936 -1.0168782 -2.068976 -2.3034503 0.23490804 0.2012575 -0.94518715 1.0445753 2.569013 1.7604811 3.0246298 0.39157945 0.8111129 -3.702339 -1.0069121 0.3370368 -1.5141488 3.915701 4.51385 -1.6031746 -0.91170585 3.8548927 1.3955486 -2.7916405 2.0182266 4.197841 -0.08583176 -1.2476319 -0.010704875 6.5654774 -0.62961686 -0.9569841 0.20293266 -0.058660865 2.7698488 5.5586977 -5.4805565 -2.1538577 2.4428506 -1.5028872 1.0278717 0.9282235 -0.9988585 -3.9648333 1.5477383 0.7876353 1.5982722 4.7274146 2.777935 2.5545044 -0.48952812 -3.469256 0.6938023 -0.67939055 -2.4608285 0.32934302 -2.7749035 6.3707013 1.5805365 -1.4205358 -0.07476708 -0.840915 3.2040343 2.0267322 -0.113980785 -0.8939929 -0.50044096 7.116103 3.8250692 -3.9902785 -5.2868843 2.21978 -2.2510104 -4.9516983 0.82713014 3.5366464 2.2053325 -2.0046778 -0.70200956 2.7807744 2.1472816 3.7109056 3.6690543 2.0064533 -2.8274581 -0.6839705 1.2102306 1.4682688 1.4484863 0.5186618 -1.7667437 -3.0433345 -0.04033804 0.6809057 1.243693 0.16672175 -0.8593712 1.6944269 0.1236609 2.9842572 1.8597951 2.0883265 0.28985444 -0.04476527 0.1463375 1.9494195 0.8622432 -3.4570127 -1.1604526 3.4585807 -0.7006788 -1.5261536 2.0272222 -2.1876526 2.9422007 -5.6354184 0.023929805 -3.1899984 2.312001 -2.7730026 2.963271 0.61958045 3.1221242 -2.2394662 -1.1862437 1.2099137 0.06423876 1.8131744 -0.18152317 -2.1138453 -1.6480422 -0.15796241 0.5599674 0.09695327 0.15194881 1.6181216 -2.214664 -1.3722233 -1.3691059 -2.4118812 0.3962955 3.3821988 1.8718147 -1.7013814 2.3342357 -1.7051481 -0.13297985 2.8904335 -2.834475 0.68458813 1.0999045 0.033162244 -3.3267608 -0.09348495 -0.95610535 0.47173756 0.48656824 3.4477742 0.2021063 2.7358115 -2.36292 -0.589543 0.20811903 0.49432674 2.0600495 3.4379196 0.9355582 -1.4172937 -1.1132408 -0.95786893 -1.284452 -3.1461148 -0.34187412 0.8053967 1.0795412 4.010131 -1.5707191 0.36101606 0.68912315 2.4924412 0.22417894 4.74448 -2.2226374 3.015711 -2.7862062 -1.6099548 -3.6022797 0.28063506 -0.12663656 3.2450652 1.5930408	4-hydroxy-L-glutamic acid is an amino dicarboxylic acid that is L-glutamic acid substituted by a hydroxy group at position 4. It is an amino dicarboxylic acid, a secondary alcohol, a non-proteinogenic L-alpha-amino acid and a hydroxy-L-glutamic acid. It is a conjugate acid of a 4-hydroxy-L-glutamate(1-).
123689	-0.9770928 2.2627175 0.21430053 -3.218716 3.6198118 -2.4974012 -1.4011016 3.476141 -2.0709386 3.1425004 2.4399693 -3.0072513 0.5355434 -3.0763664 -0.54640055 -2.3574717 -0.3015124 -0.5252511 -5.4769297 1.1561838 -3.5979588 -3.9540324 -3.3773189 -7.0046453 -0.7077188 4.137169 2.7414093 3.4073267 -2.2897317 -4.0849276 0.083649255 -2.4825253 0.048614793 3.678031 1.7198395 3.3151567 -1.8623291 6.504401 -0.48930603 4.358316 -1.8679382 -2.7854264 -0.88316715 -0.34196556 -5.091021 0.03087436 -0.5267433 1.7133427 -1.091185 4.5545874 1.813076 1.3820764 2.200664 2.852879 2.6227155 -3.0963652 3.3899055 0.8542947 0.39547345 -3.1671848 -0.02617085 -1.154015 4.139218 2.8344932 0.1953077 -0.1179212 1.7266548 0.5319351 -0.4858557 0.5290546 0.6499533 0.85762376 -3.8728764 1.9834476 -0.9218432 -0.60674787 -1.9055762 1.2242324 2.0564976 1.7134404 -5.095733 -2.694224 -2.3248813 3.727005 2.0196643 -1.1987793 0.37946132 1.2650857 5.942496 -1.864298 -0.75798726 2.9260097 0.97468567 2.6687374 -0.62657416 -0.9315441 1.0239587 -1.3306243 1.3019521 3.5472865 2.1484814 2.5894675 -2.2236311 -0.09683423 -1.7415797 0.6176323 0.13749798 0.0953563 1.735413 5.4720054 -4.1804514 0.39878953 -4.2908096 -0.5274749 2.80111 -2.3423893 0.0023146793 1.6849458 0.07108551 5.4657307 3.6795774 1.2419262 -3.5990007 -0.21331373 0.9173634 -5.680631 4.1981893 3.3640814 0.17066161 5.173777 5.582479 -1.7905531 -2.5507252 4.160752 3.3206499 -1.5356725 -0.56655926 0.54892683 8.690205 2.4575756 -1.6516455 -0.9461741 0.9038804 4.341522 4.608611 -7.5918417 -2.9660394 6.4695673 -6.102375 1.0996248 2.193478 0.61234653 -0.89544904 2.9196086 -2.5308213 0.485557 6.0325108 3.9971375 6.386855 -2.0174034 -5.1743956 -0.73980266 -4.0506516 -3.8903236 4.8191404 -1.5331017 3.4872456 3.908029 -3.896323 1.6970667 0.43743575 2.788848 0.5088677 -0.19418643 0.041149274 -1.8196006 7.0835915 4.906823 -7.4658895 -7.30729 2.4490924 -0.66856813 -2.1939292 0.84505564 4.24396 3.3374095 0.0028673261 -0.50083643 2.1266217 2.6114314 3.2118645 4.9130874 -1.0681862 -0.15148392 -1.972511 1.4687197 0.8410932 2.925287 2.4897885 -0.55810934 -3.4911442 -2.9841285 2.2164726 3.7709446 -0.9109698 -2.617067 0.7965064 1.5128498 0.046458103 1.3791292 -1.3793312 0.6385109 1.8612431 -3.9256907 1.1145506 1.491573 -3.9245245 -1.1926469 1.856436 0.20227261 0.31621557 4.019697 -2.8385499 3.1404984 -6.0724607 0.12794754 -2.3687327 1.9998353 -1.6640557 2.43347 -2.5470467 0.934353 -4.469755 -2.6807683 1.1813 2.109622 3.8671317 0.36160803 -0.2611013 0.64030135 1.543172 1.4078285 1.653439 -0.4520592 2.2880478 -0.38411042 2.2242353 -1.7923948 -1.4323351 2.937814 5.12596 0.25720355 0.64477783 1.3190112 -2.0936553 -1.9635365 3.2125635 -4.596536 -0.9061512 -2.1483173 1.7419747 -4.18643 -1.3560473 -1.8979385 2.4156575 0.017505005 3.01875 1.1434385 4.962302 -2.2186491 -2.29136 0.554662 3.010032 1.770015 2.8330078 1.3225185 -1.9827836 -2.1251118 1.9018432 0.089751184 -2.6377375 -1.3107738 -0.88510704 -1.1083407 5.8172045 -0.7344272 1.0000637 1.4922049 2.99651 -0.32179028 6.270158 -0.72596204 2.7793565 0.34844297 1.053777 -5.6073074 1.9736067 0.8718226 2.6949198 2.5575356	N(8)-acetylspermidine is an acetylspermidine that is 1,8-diamino-4-azaoctane in which one of the hydrogens of the amino group attached to C-8 is replaced by an acetyl group. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate base of a N(8)-acetylspermidinium(2+).
13856912	2.444409 3.9616947 -3.5346408 -2.6032703 -3.1450486 -2.0302105 -4.8421493 -1.098051 -1.4743211 2.8979797 3.304891 -4.459424 0.41534984 10.2578945 1.7306254 -0.054195743 3.773963 -1.5377284 -5.362104 4.0242567 -4.3064017 -4.18919 -4.644081 -1.5714238 -3.7220707 0.5052792 -0.66167474 8.796088 -0.0513818 -3.0608938 1.4216021 -0.1154666 -0.9927079 3.9171405 6.289813 1.3508025 0.09351211 1.3306093 -2.5256178 0.22726737 -2.6649897 0.8992044 5.0230107 -2.390388 -0.29573032 -3.6098595 3.453315 -2.367553 -0.15310237 3.7360241 4.160838 -2.1068926 1.1676201 0.23058684 0.5932623 2.2502832 0.68554723 0.90531814 -1.2531241 0.42687893 0.05462512 -3.12089 -1.9291049 3.9419708 -0.9844129 0.6967009 1.1817627 3.9237583 -0.36750135 -1.7526262 -0.78279257 3.2153645 -3.2082677 -2.7221322 1.2481128 -2.9268746 -2.490647 6.3676596 4.125095 4.1515675 -1.9228852 -0.08817306 0.35361508 4.518512 1.8343382 -4.325949 2.309763 -4.0705023 9.5914755 -4.1869297 -1.1179361 -1.8889179 -1.2487433 0.38875955 -2.1644711 4.9048843 -0.95114136 2.197888 -2.4833012 -0.21447201 1.2494489 -7.6737413 -4.722108 -0.21810436 3.6574423 0.6479951 -2.8837605 -3.5508788 -3.1699116 2.8630505 -3.0890849 -0.77357024 -0.5875212 -1.7747273 3.5174592 -3.6645072 0.50392437 0.21444291 2.405445 4.0019746 0.27158517 1.4890867 -1.01087 -0.09012963 3.3750775 -6.307127 6.5285435 2.2518976 -1.7874553 3.2989264 4.3192472 1.1436245 -7.206636 0.21099173 4.8462825 1.8645096 1.7365017 2.6825793 4.754816 4.7617097 -3.3630292 0.34376904 -2.7857594 1.8426843 -0.47044134 -3.0059977 -3.1469603 2.192172 -2.724169 0.113900274 -2.5270915 -2.3811648 -6.7573867 2.8603532 1.7270677 -3.8727372 2.6067362 2.2246013 0.8859609 -3.7899394 -1.8573534 1.6677607 -2.8342009 -2.5774121 -3.6882055 -1.4661394 3.1360521 1.7781534 -0.76251864 -1.2269917 -2.0035796 1.8123068 0.66891456 1.4709015 -2.4705544 -3.3643734 -1.5708199 3.9549725 -1.8201671 0.67099905 1.4308268 2.4830072 -3.2972586 -1.0131018 1.2315075 -1.9344447 -3.0996614 2.909881 -0.405693 2.4503415 3.48375 2.8465688 2.276545 -3.395995 0.3169603 -1.5850092 2.2735748 -1.164422 1.4179054 2.0177958 2.728624 -1.0852845 2.1092598 3.3900485 0.6129743 2.7477224 1.1458575 -1.7658188 1.3217239 2.306098 0.8586948 0.60709196 -0.3844304 -0.5541922 1.2018615 1.4954484 0.5110514 -0.5216377 -1.6369228 0.4497643 2.6532264 -3.965637 -1.5628397 -0.08928225 -1.84511 -2.046272 1.1919391 -0.9654063 -0.81056213 -0.0550256 1.1273886 1.1327785 3.4368327 -2.9642437 2.9267118 0.5845159 -0.05036628 0.35059285 1.3469156 -3.2559056 -4.047662 -1.3818458 -2.0665708 1.3788849 -2.6229806 -0.9779781 1.5162985 1.6248252 -1.4852505 -3.37209 1.196648 1.6626148 0.82497203 1.8116548 -0.7317784 1.5922608 2.693627 -0.2762801 1.1587906 0.16809712 -3.817846 1.0741597 -4.1339927 0.566313 -5.4626217 -0.10616745 0.99454737 -0.3759457 1.5576037 2.114645 -0.3262576 -2.1747742 -2.0412323 4.076882 3.011553 -4.368751 1.2810931 1.5825704 -0.70853484 -3.83867 -7.0547776 -1.885555 -0.78707117 3.4030328 1.3078674 -3.8319964 -4.844211 0.05492085 3.6974554 1.6792352 -0.6472967 0.66286874 5.220471 -1.5190579 -2.173178 -6.7763805 0.9195481 -1.1249619 -2.6735263 3.2529976	Guaia-4,6-diene is a bicyclic sesquiterpene that is 1,2,6,7,8,8a-hexahydroazulene carrying an isopropyl substituent at position 5 as well as two methyl substituents at positions 5 and 8. It has a role as a plant metabolite. It is a sesquiterpene, a polycyclic olefin and a carbobicyclic compound.
53354811	-6.918289 5.423888 -0.02852647 -4.874493 -0.37731615 -13.898804 -10.776645 1.180205 -2.721213 0.9643653 14.472855 -15.356811 0.5443862 19.625187 10.544624 0.022003977 4.981836 -0.14706069 -21.011454 10.948156 -7.025486 -7.9337444 1.7124857 -10.259201 0.40597343 -0.06878264 -2.9071965 13.021549 -4.4000573 -4.360961 2.2255096 -4.634687 5.9150515 6.8459044 1.1863714 7.555672 -0.29129958 4.2758307 1.0956035 -2.7885368 -3.0235984 3.4903877 -3.4272609 -10.884581 4.1321297 -6.556473 12.428087 -6.4922447 3.0469162 12.20658 10.811 -1.1710713 4.1483555 5.412961 -1.2559813 2.4803126 -7.1231213 -4.09151 -6.5483003 -2.9340022 -6.6759295 -5.0985312 -2.7849529 5.6425185 0.5704198 -3.7558334 3.4891229 1.5906932 -1.1686859 6.054157 4.5367026 1.4748389 -0.8282453 2.8976924 -5.394416 -4.5728765 -12.20601 18.132296 11.491632 12.290717 -0.22605586 -7.724452 0.30807406 -0.14196476 2.7753448 -3.2578044 -0.059181213 -3.3023415 19.279232 -4.7159395 -3.5909011 -12.237871 -0.12420772 -0.1748511 4.730725 3.9529586 2.662862 1.5972672 -7.272875 0.41100624 0.74058044 -10.471866 -11.620757 -5.9592648 6.4647346 3.0842774 -1.0703285 -6.9534216 3.9892042 0.5797187 -7.3964205 -5.657166 -6.269949 -1.2106996 12.600488 -5.8252106 0.4438026 -1.0177709 4.00492 8.762457 7.1656065 0.8784026 -8.969253 -3.9374313 12.993456 -12.318386 8.989594 11.800725 -8.407307 1.73121 4.865401 2.8161862 -13.194301 1.7221365 15.989052 7.435478 -3.7050734 -5.6695557 7.221646 9.5786915 -7.233021 -3.1460412 -2.6479902 7.708265 18.95704 -12.592808 -1.3257227 1.4400845 -8.696517 2.2299635 13.111675 -4.258538 -22.602104 4.8489246 -4.7780952 5.8627462 10.202645 2.3205905 2.7183247 -12.786003 -5.9320073 -0.38080126 -3.6413538 -5.496265 15.690254 -4.959581 17.623728 7.9346943 -3.822221 -4.9180255 1.6070253 4.3583155 9.411153 -4.447327 2.9856424 -2.3873918 10.40123 3.938064 -8.687456 1.3802209 6.1270905 -2.6070817 -13.138619 -3.6354148 7.3635535 -2.6110532 -8.737784 5.7439046 1.6066519 3.844294 7.383316 -1.3176522 0.9730376 -0.771369 -9.001417 -0.7717251 5.5685616 -2.953289 -2.1768222 -3.5194778 3.7869594 -9.970271 4.888111 4.904875 1.4523003 -1.0313184 -3.5921202 -3.1156416 6.8018637 4.2723155 -2.0947826 8.06162 -0.0848891 0.76751626 5.1092734 3.7153013 -2.9972825 9.400255 0.1175648 -5.754946 4.4666586 -13.375802 -8.685742 -2.2693615 -11.949292 -2.4657369 11.338505 -3.3795717 0.71248907 -5.770547 6.13847 16.39987 2.9840443 -5.1740513 -3.7732809 -1.3092811 -2.8889575 3.1960065 -2.3241084 -3.4648826 0.8530824 -8.556634 -5.452373 -1.7858366 5.346913 -2.491788 4.3505783 -1.989851 -5.825953 3.5252802 1.0466459 10.282508 7.6868196 1.1247641 -6.3818874 -2.4425123 4.0002403 -8.603857 1.2599319 -8.390634 -1.3776863 -8.309821 -6.3766932 7.856123 -10.378317 -0.46115866 -2.5007353 1.2657987 2.2929444 6.4467454 6.262602 -5.9219356 -2.3332548 13.966915 18.433205 -1.5294523 7.1506534 6.6563206 4.7418284 -1.2725892 -13.80663 -10.633145 -10.128773 12.199431 12.302846 -6.182367 5.506422 0.54565 11.706769 1.2320405 2.1299384 0.8679207 13.323204 -7.0469475 3.9875743 -7.9229565 -0.37536642 -3.9071412 3.7494767 7.934104	(-)-(7''R,8''S)-4'',5,7-trihydroxy-3',5'-dimethoxy-4',8''-oxyflavonolignan-7'',9''-diol is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a polyphenol, a secondary alcohol and a primary alcohol.
1550042	0.44901204 0.94266033 1.4295957 -2.0091534 -0.705113 -1.4985482 -1.2595619 1.718022 -1.1681936 1.6250026 1.8230332 -1.3640752 0.80138 -0.6738394 -0.254047 -1.7519008 -0.5092076 0.43015298 -1.8143588 0.701432 -2.6770775 -2.1762934 -2.7934139 -3.251467 -1.0174754 2.599839 0.75707823 2.4508898 -1.312461 -2.3291073 -0.5734302 -3.4463758 0.32399243 1.6126816 1.5334343 0.90664214 0.22272812 3.122516 -0.5884848 2.767843 -1.8688694 -2.547596 0.122213796 -0.33912486 -1.4589424 0.46302038 0.62669647 0.10847363 -0.9899244 1.5482043 2.645185 -0.22094119 2.6237948 1.8846303 2.2208269 -0.73971003 0.96232426 -0.046809092 -0.8433927 -0.018123075 -0.095492125 -1.6709462 0.54589254 1.9729882 1.0180099 0.5088041 0.36850786 -1.4125706 1.3686466 -0.03306842 0.814347 1.1170367 -2.082966 -0.20456363 -1.9096787 -0.78166914 -0.6542856 -0.2669837 0.34044993 1.3550423 -1.1453202 -1.2694846 -0.28009498 0.793532 0.12469953 -1.5458157 0.24045856 1.4781961 1.5438284 1.2419839 -0.32711622 1.2110927 0.5835435 0.14626859 -0.31051546 1.2001021 0.50211143 0.17715606 0.3732952 0.109913245 1.9736147 -0.21022573 -1.9979597 -1.4280535 -2.3549016 0.42867473 -0.15390225 -0.676862 1.1540601 1.3311844 -0.65427953 -0.59826463 -2.145175 0.6313647 1.4910105 -0.06117657 1.3378795 -0.35652754 0.93482536 1.3906507 3.2256444 -0.23485631 -1.3321936 -0.2591376 0.22337836 -3.2994087 2.1320877 1.9161698 0.6148979 0.97454184 2.7125857 -1.2401932 -1.6166848 1.0502954 1.1147596 0.64694893 0.83465666 -0.24319835 4.7250347 -0.45148042 -1.6839409 0.35202187 0.39304838 2.1121488 2.0696857 -4.3046265 0.07813278 1.8399613 -1.580626 1.3224144 -0.021420099 0.2709526 -3.647045 -0.5215583 0.25756904 0.33050847 3.1412363 1.526724 2.4674175 0.56156826 -3.3094702 1.2848015 -0.82771146 -2.7918227 1.7915754 -1.4601784 0.98611975 2.2683043 -1.9468983 1.2534233 0.58281887 1.6619885 0.04686364 0.37745732 -0.22309461 -0.8051118 2.3521986 2.0818517 -2.190843 -4.3935184 1.9462817 -0.091397844 -0.9505386 0.31282246 1.3864526 -0.49058655 -1.4202312 1.3044235 1.1231141 2.4955869 1.5980561 3.968257 -1.1155039 0.82378197 -1.8820243 0.2992043 0.4916283 1.1483167 1.1086265 -0.42584097 -2.199557 -0.69848925 2.33658 2.702247 -1.3172617 -1.860197 0.1479254 1.678385 0.9044622 1.5383382 -1.3362944 0.074365065 0.4778754 -2.112687 0.8220638 -1.1304796 -2.60577 -0.730608 2.0468094 -0.1618774 0.803354 0.42051774 -2.0113344 1.8388972 -3.9602134 -0.39913693 0.34968245 0.8407997 -1.6936954 1.2708653 -0.9178863 0.5609645 -1.3386452 -0.9037285 1.9876451 -0.6280039 2.6790738 -0.5415064 -0.120028526 1.4800575 1.2271463 0.24297555 0.32815576 -0.9618435 1.8336003 -0.88073945 -0.17429627 1.126642 -1.621185 1.1848075 1.9918976 1.2234809 0.62090135 1.4481235 -0.5129914 -1.2214913 1.8499048 -2.714748 -0.35018098 -0.9297862 1.7726724 -1.0142874 0.10913204 -2.0716016 0.22188185 1.094816 -0.07397875 -0.81912243 2.6746275 -0.56732166 -0.49976647 -0.5479181 2.0187125 2.487792 1.8875401 -0.28434134 1.0284125 -0.33376366 -1.1176622 -0.5258495 -1.6305765 -0.97848517 -2.142909 -1.0939689 3.8030643 -0.42433408 0.21123372 -0.030916546 1.7770035 0.6492421 4.3005157 0.982302 1.8619604 -2.4176412 -0.33180627 -2.3992164 -0.38840157 0.20498414 2.9998667 0.6594528	4-(methylamino)butyric acid zwitterion is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of 4-(methylamino)butyric acid. It is a tautomer of a 4-(methylamino)butyric acid.
86289890	-0.15649824 7.7206845 -1.389838 -5.312533 0.550125 -13.468732 -4.112636 5.3834896 -0.5166065 2.865644 3.3091497 -8.423366 -1.6933198 6.0455565 2.4493153 -1.5265081 3.2738013 0.7538507 -18.23925 8.187153 -8.758449 -9.474174 -2.5940464 -11.074623 -5.4904003 1.3122864 0.54747754 12.498284 -3.8756816 -7.5400414 -0.13743417 -4.2612066 0.48363113 7.5226693 10.587779 5.870604 -2.0745342 12.124624 -3.353787 4.6929297 -6.076483 0.77146363 0.15136808 -3.5249553 -7.7521753 -3.7310617 2.3076646 2.0557125 0.43236747 11.489619 9.027694 -0.27489662 6.9032993 3.4334269 5.614685 -5.265692 -1.0323492 -0.4803401 -3.8411183 -1.8346472 -1.2618282 -7.314008 2.2555962 11.264722 -2.663886 2.4482114 1.1595138 1.7735451 2.568538 -2.693935 -0.8602915 5.6287565 -8.716074 5.3520966 -2.754284 -1.5198183 -10.740893 9.87643 4.33077 10.422569 -8.05623 -3.9404202 0.65068024 6.326142 1.1132478 -5.8689733 4.8214602 0.5260066 13.023949 -4.542113 -2.0683043 0.036825195 0.994303 2.3817964 -0.71466476 0.46835992 0.9332756 -1.2973998 -2.839795 -0.59541523 3.0186696 -1.1616454 -9.338465 -5.3246136 2.7407773 3.3466063 -1.8001955 -4.9032445 -0.55857414 8.086042 -5.326669 -2.4488127 -6.238949 -0.6247339 9.196525 -6.50704 2.2267962 6.043585 6.6906166 9.635477 7.851706 1.860969 -10.694549 -2.0667973 6.9284163 -16.633654 13.32552 11.088775 -5.1850557 4.783891 11.072415 -2.4678907 -13.041276 9.225163 13.3329115 1.1153368 0.3226278 -3.0439367 12.353224 8.773938 -7.701914 -0.8211993 -1.519895 6.738611 17.33819 -12.801415 -4.804593 10.399336 -11.195884 3.907457 8.113594 -0.20530921 -15.572183 3.7955701 -2.0548546 2.7874098 12.019126 7.7684517 13.225821 -7.5958123 -12.275639 1.6694314 -6.731071 -6.7328596 4.660834 -4.65478 17.381004 9.580583 -8.24375 0.89871025 1.9938986 7.805713 4.507688 0.2748952 -0.0014317781 -3.1429543 12.109995 8.053888 -9.47562 -9.341278 5.502257 -1.0858951 -8.873579 0.8296537 7.820697 0.7949916 -7.135846 0.6568099 3.2805831 5.3604813 10.318047 7.933139 -0.80972105 -1.6732051 -3.10511 2.0944636 5.4096503 3.2404327 2.1062572 0.93128526 -3.3229365 -5.589667 5.6388936 8.010352 3.1704988 -1.7069347 2.3179257 -0.9965182 5.1408095 6.139763 0.0012911409 2.2079487 -1.5318917 -5.597132 2.3565416 2.759359 -5.2572045 -0.5021798 4.039413 -5.3486595 -1.3520389 -0.9846002 -5.689458 3.5878196 -15.798946 -1.505818 -4.718728 2.0141723 -0.45066482 3.5763357 2.9196324 6.5071955 -0.88692755 -2.9701009 -0.28432322 0.29349554 9.178286 0.359421 -5.757344 -2.6476214 -1.0448644 -3.5834498 -1.2120318 -0.9746517 5.235755 -1.2637331 1.27618 -2.0847633 -6.505845 1.83717 7.966928 4.4237432 -1.5500581 1.8026721 -2.620721 1.7572663 6.552409 -11.572897 -1.5234525 -1.2965829 -2.334165 -4.890496 -3.9019806 -1.4816169 -1.0239197 -0.39878112 2.1199706 -2.225657 7.012836 -0.8786059 0.17468466 -3.4324012 1.7912549 6.543278 12.727631 4.0598097 0.52038324 -2.902291 1.8721917 -2.9205825 -7.431137 -6.6938496 -2.6445243 4.4074078 6.8755817 -5.1520085 0.2857546 -3.0039623 8.672462 -0.12031264 6.4314384 -1.0158587 13.624427 -5.531733 1.1235385 -13.288845 1.3976384 -1.5326978 4.453087 7.240149	Ibha#20 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#20 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#20, an icas#20 and a (3R,11R)-3,11-dihydroxylauric acid.
71464475	-0.42517993 1.6155194 0.5785512 -3.3955872 1.3536521 -6.59236 -0.83696663 1.3415053 -2.128533 1.4084218 3.3588786 -4.679074 0.49503437 1.926087 -0.24799907 -2.554025 -0.7448677 -0.08004718 -8.491614 2.79357 -2.5370023 -5.900843 -0.33395922 -3.9900143 -2.3348093 2.5313098 0.4027245 6.2936554 -1.6104406 -6.7729425 -1.6281602 -4.798352 -1.058364 2.6809373 3.1144645 4.735463 -1.7486777 8.360229 1.7078172 6.42567 -4.0701675 -0.68695897 -1.7786446 -0.9598031 -6.917998 1.3642274 1.8584707 -0.55570114 -0.40131077 1.841136 5.1498165 0.3719521 4.041017 0.96675414 4.900097 -1.6261442 2.0373056 -0.254075 -1.3327832 -2.6000812 0.89255136 -4.533362 2.4713979 3.6568673 -2.3205922 2.722364 2.4332016 0.47800094 3.0703588 -2.425322 1.4772283 3.5651717 -4.7373624 1.881635 -1.3612646 -0.0039390177 -5.90144 1.2110131 1.0431383 4.7542157 -2.5228512 -2.4327574 -2.3300867 3.2180781 2.5678823 -2.091473 0.26785687 3.3472579 3.239684 -0.21415742 -2.5123718 1.0206782 2.4558978 1.5040358 -2.0599601 2.0059931 2.8352273 -0.65783656 0.1799754 0.1254982 2.4410396 -0.8726801 -1.7153295 -2.4125643 -6.539763 -0.50769156 -2.3247035 -3.7651198 1.6635603 5.705407 -3.9179254 -1.3005908 -6.4658585 -0.7398741 2.487031 4.0299697 1.247262 3.2159417 1.1172394 2.3953094 5.062452 -1.7559634 -2.1355069 -1.3961225 0.48336238 -9.837039 7.469351 8.735611 -0.9930408 3.425172 4.5450788 -2.2456832 -4.160093 2.4098845 3.5373507 1.9539288 0.46184975 0.24098937 10.161032 1.434662 -3.1965008 0.43517923 -0.4770379 2.9221494 7.6301413 -7.191491 0.16368055 4.105238 -2.6208394 0.5708933 1.9279068 -0.5556446 -8.28474 0.42943108 -1.2975738 2.9032326 3.508757 4.0512314 8.129493 -1.3575191 -6.218516 4.2003455 -1.6208847 -5.0870852 2.0397713 -4.416597 4.3540435 5.730228 -2.1913142 3.7796178 3.2993538 5.6919394 2.2085576 4.115202 0.5597028 0.5519524 9.952668 3.7765377 -4.0235324 -5.8524876 3.925702 -0.5422894 -4.73924 -2.6770928 3.5478308 1.3067982 -7.4225783 2.8690972 1.1888055 3.6892936 7.9874005 8.214893 1.5978328 -2.0455651 -1.4709568 -0.1177032 3.1367686 4.2869887 1.8445576 -0.77176803 -5.3550277 -0.6952609 1.1296514 1.7688112 1.4995592 -0.2796284 2.7772565 0.099217646 3.2946582 3.118861 -1.4024979 -0.020542532 -0.099881895 -2.094047 1.0249937 1.0754275 -3.450769 -0.9537251 5.169675 -0.04103686 -0.72003347 4.8569226 -3.9469645 2.8997107 -6.857839 -1.0369201 -2.4388282 2.8748295 -2.0690594 1.0877584 4.9399724 3.4144847 -3.7364361 -4.4417834 3.7020433 1.306398 5.814283 -1.086989 -4.8872213 -0.52556276 0.45961663 1.8043783 -0.011821106 -1.0350693 2.2701027 -2.3498576 -0.85934293 1.5640446 -2.5717416 -0.09474568 3.8096862 3.9742198 -1.642988 0.28228295 -0.24436374 -0.18420735 4.7539473 -1.3411568 -0.6190308 -2.809136 3.230742 -5.2475643 0.74068534 -2.8121057 3.2345123 2.3355956 1.2839357 -2.0382783 3.5243087 -2.0213592 -3.2656288 0.71098 5.4651933 6.0619226 3.7847815 2.3691926 -0.96964467 -2.198008 -1.4199052 -4.0070004 -3.1668904 0.04777688 -0.16171226 -0.026046082 2.3972623 1.0309905 3.7799022 -2.340535 1.5762476 -2.0531278 8.390815 1.4895688 3.798624 -3.863178 1.037537 -7.1736426 -1.4697618 2.734862 4.664148 3.947558	O-malonylcarnitine is an O-acylcarnitine having malonyl as the acyl substituent. It has a role as a metabolite. It derives from a malonic acid.
3033888	0.21706474 3.7367277 1.7116596 -3.6810334 4.1590376 -2.7681446 -3.1189692 4.7622166 -3.6684484 5.162034 8.226197 -5.27411 3.4147537 2.1048558 3.9169347 -5.057855 -2.0571833 -1.8603683 -8.584991 4.010494 -5.878495 -6.74646 -5.6188283 -7.638156 -3.8725507 4.094094 1.2567959 6.384245 -3.9747016 -8.5528555 -2.6484182 -3.7596767 1.2399141 5.1047883 3.0112822 6.506991 -1.6199032 9.137156 1.7601509 4.619667 -3.6454904 -3.426106 -0.046548884 0.8389543 -3.6808124 1.5719706 7.3381557 -3.8395169 -3.1609633 1.8441533 7.9415083 -1.5116888 5.843553 3.7763052 4.9328756 -3.4989288 2.365747 -0.8691961 -2.3701882 -1.8102444 0.41433486 -4.0164523 2.7200644 3.5374157 -0.01779566 3.2928576 1.822397 0.90120316 -1.3771323 -0.97539854 0.63774025 -0.71942365 -3.4642007 2.170209 -2.8847313 -1.2455311 -5.13657 2.0705268 4.3441358 2.7168417 -3.1874843 -3.09449 -1.4989967 3.2089677 1.9389719 -3.178471 -0.17097095 1.592783 5.6696486 0.56379557 -3.5931873 1.45939 2.4331179 2.4066103 -1.3761088 -0.52920854 3.673192 -2.7179785 -0.32921612 2.9579263 0.4958015 1.3248373 -1.8459566 -0.07840914 -3.6541035 0.20358172 1.1557993 -3.7970788 4.1276383 5.1639233 -7.1645913 -1.3271464 -6.2929754 -0.5529183 1.825221 0.32930535 -1.277535 0.116043866 0.84086454 6.7191176 5.72661 -0.7017751 -3.4129798 -3.0548959 4.4904537 -9.325404 7.8765054 5.1609135 -1.2839259 4.919493 4.439612 -3.717583 -4.6253324 5.740157 1.5963631 2.3224564 -0.46517906 -4.3448887 8.348405 3.6833327 0.6512428 0.39906275 1.3478621 5.4816356 9.145198 -6.697113 -0.44670373 8.42037 -5.8624396 -0.14477934 3.8875904 -1.8687968 -6.2783804 1.2178271 -2.258937 -0.047681004 2.04827 3.0715985 4.564103 -3.4709117 -5.656786 2.368872 -4.6961884 -3.9782763 7.3407907 -3.9069347 5.6762314 8.876001 -5.22654 -0.45680964 1.8786924 3.1561415 3.7091613 0.1369168 3.243055 -1.1960472 11.148188 3.4391367 -5.3892546 -2.93042 4.328455 -1.0744772 -3.788142 -3.4748244 2.7248507 3.0744479 -7.1639347 1.7914981 0.22773694 1.8444268 7.1697483 5.4789143 -2.448853 -1.8353624 -5.0861387 -0.5970775 0.99447024 1.3633295 1.9515823 -0.9435945 -4.7326646 -6.5542126 2.8233905 5.0420394 -1.6388915 -2.1444838 2.0784392 -1.5282468 4.3404365 2.6819487 -4.3995686 4.1029916 2.3209758 -0.6981665 2.8455184 1.160296 -3.508365 3.389848 1.1212499 -0.5972734 1.5317798 0.53888416 -5.474787 -1.1764151 -7.455958 -1.0121477 5.870777 -2.9036453 1.0968057 -2.0688775 1.4801552 6.8138237 -1.2634395 -3.6044934 1.4844488 1.2245893 0.55632263 1.0684801 0.706926 0.48605296 4.0568385 -1.6336868 -0.9097991 -1.4556097 1.7264465 -1.1470029 5.3258324 -0.6497744 -4.781308 3.0012364 2.8642304 5.767809 6.1250024 -0.74120396 -4.935304 -2.1824238 6.2471876 -5.993089 -1.3136206 -8.108317 4.745106 -4.395259 -4.051191 -1.417783 -0.36183268 0.6739542 3.1393387 1.8762728 7.064177 3.0638633 -0.5767992 -0.17309767 7.678142 8.178364 8.672777 -3.7741404 3.938452 1.112472 1.8117598 -2.9627252 -5.4063706 -3.6902146 -4.227017 4.3017406 6.947101 -0.06432791 2.7430677 0.31438148 4.0997214 0.7843637 9.968826 3.70085 3.1011782 -2.4700317 5.5424376 -4.75549 -0.2576902 3.9075472 3.2989256 2.1522312	Ranitidine N-oxide is a N-oxide derivative of ranitidine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of furans, a C-nitro compound and a N-oxide.
121596222	-1.2543954 3.257891 -3.2347689 -6.3636007 -6.799263 -5.345633 -6.0599585 1.2610617 0.22209725 7.9761033 7.107646 -4.492059 4.534042 7.227073 5.26898 -5.1821985 6.2389565 -0.64254475 -14.990046 -2.9013987 2.2693787 -9.100934 -5.044231 -5.8342547 -5.290774 -3.05047 1.8125486 16.724323 -3.0133018 -6.568058 -0.2920493 -3.055664 1.6446862 3.8156862 9.25476 4.114799 -0.89587593 5.2504396 1.4321815 -2.105083 4.6241355 1.7870786 1.4865687 -9.143245 -4.624648 -2.6603572 0.10562508 0.36881033 -0.3200533 7.0431094 8.397112 -5.7846746 8.238331 7.602798 5.0496197 -0.37664264 -4.765085 -2.286933 -2.0377624 -5.897336 5.20064 -5.909181 -1.3463943 11.447327 -5.087305 2.4538307 5.0254316 -1.2116032 6.668825 0.5902697 2.6571383 3.5468552 -10.906263 2.5601017 -1.1368146 -0.23897478 -8.882675 7.159289 5.0099607 0.6437546 -6.0466857 -0.8951261 -1.6596282 5.4649963 1.9995892 -2.129853 2.2242632 -4.587468 9.646412 -2.5644624 -2.0469062 2.6143255 6.704167 1.5318308 -1.6977233 0.96348995 7.230084 1.5174117 1.8570069 -4.5468054 3.0901678 -4.78118 -9.17841 -4.2604895 -0.57167643 5.2556243 0.7058395 -6.008135 3.115942 4.544591 -3.6660085 1.3273199 -9.101268 -2.5585463 2.1427665 -3.4479992 -3.1949244 3.2779326 5.6953335 10.158468 6.1375794 0.6553372 6.2155886 1.9849415 3.8493357 -15.762227 10.140501 7.7313933 -3.0745487 9.591972 5.7037363 0.35336214 -11.276567 7.1688757 12.319062 0.46152246 -0.057559524 3.6641479 16.022533 11.736331 -6.176714 -1.13533 -4.5253234 5.3629155 6.913561 -19.8152 -3.4719696 2.8415868 -12.390672 0.14454561 -3.8017735 -0.6072785 -16.544662 7.199276 4.6201677 -1.3157781 7.294386 9.728802 13.3753605 -7.36264 -13.471587 3.9597948 -1.867397 -8.887519 2.80096 -1.4223393 6.906327 10.440035 -11.537269 0.19626755 5.3785996 11.112004 0.5368422 3.8324413 -5.4657283 -4.429692 10.242152 10.388466 -4.9390626 -3.7331653 -0.6892232 0.6745153 -10.584626 -2.1166022 5.7716618 1.2294949 -8.825599 3.9246955 1.4486964 1.5516797 2.5182552 9.536307 4.0995784 -1.9663113 2.5680137 0.37574703 10.316111 -0.48741946 2.64372 5.2148213 -1.490819 -1.9150107 3.5177639 8.16271 -0.950649 -1.1279786 4.908518 -3.9802194 4.1664157 2.6829367 -4.489045 3.114471 0.026397437 -10.576845 3.6359851 -0.27482098 1.1700364 0.8258795 6.3722954 -0.10760492 1.6572236 4.098621 -6.3953476 5.355174 -10.215966 3.0697181 -1.298197 3.1375046 1.4012538 2.16522 3.5215585 4.445227 -1.0235307 -5.943186 3.1438463 1.8755649 2.5430584 -4.093393 -6.105451 -9.001248 -1.8691226 4.007652 -2.5844662 -2.4902596 -2.1927536 0.26975104 0.99282575 -0.20575482 -5.2219844 2.7971187 2.7420907 0.4699253 -0.95967805 1.6017298 1.0650939 -0.98895717 3.2278643 -4.372839 -0.75727963 -1.5711405 -3.8245356 -8.825846 -4.066008 0.8614094 -1.6325288 4.6154933 2.1081717 3.9141393 3.290819 -1.656633 -2.214648 -4.8412127 2.1013153 7.870429 3.2608433 3.5171661 -0.14261463 4.087983 4.0577507 -0.337677 -13.99049 6.392659 -6.59352 2.1717744 6.2035203 -3.8168468 -2.6843681 -0.40104368 9.790703 6.4513073 7.7582245 2.3029146 10.073139 1.6502633 -1.121828 -10.080111 3.7028751 1.3563265 2.677275 5.3341794	Yanuthone X1 is a class II yanuthone that is yanuthone X2 in which the hydroxy group at position 4 of the 5,6-epoxycyclohex-2-en-1-one core has been converted to the corresponding acetate ester. Like yanuthone X2, yanuthone X1 has been isolated from the filamentous fungus Aspergillus niger, but shows much lower antifungal activity towards the pathogenic yeast Candida albicans than yanuthone X2 (IC50 >100 muM for yanuthone X1, compared with = 51.7 +-4.7 muM for yanuthone X2). It has a role as an Aspergillus metabolite. It is a class II yanuthone, an enol ether and an acetate ester. It derives from a yanuthone X2.
53356748	4.381667 17.502304 7.382838 -15.274618 6.7000775 -28.861565 -2.0145075 12.757927 -0.14221853 9.368451 10.309224 -22.940454 -7.1321697 0.9055444 0.057032123 -9.291894 0.43754125 4.4361334 -39.735764 9.016975 -18.859926 -21.459875 -9.1167345 -31.277729 -14.26542 20.358063 3.5085475 20.391758 -10.301764 -15.395299 4.0699387 -10.244966 1.3476828 20.385614 29.374794 11.555453 -14.420412 37.45593 -4.248284 14.886792 -16.419523 -17.306822 -4.719595 -4.7162495 -24.781528 0.19143985 -6.221282 12.991012 -2.5736392 31.29234 22.079626 5.7260156 20.427998 11.949753 25.022831 -15.474014 0.9709151 5.6609716 -3.196036 -9.049914 0.33072892 -29.92572 6.36536 31.924131 7.6674194 0.92983127 0.88910663 0.89605254 4.350424 -10.304207 -0.87786454 -0.043070078 -18.16191 17.636057 -3.4978817 -3.3337393 -15.807293 21.473423 1.2894303 4.7286396 -21.485655 -11.835434 -2.8677127 16.562178 7.592299 -2.557513 18.156437 9.209339 31.600067 -14.862164 4.8918176 11.561532 11.155067 -0.97916436 1.2734641 -4.9018903 12.046219 2.0039775 12.453398 14.099541 20.372005 12.173732 -22.486305 -2.0498629 -8.881823 12.445221 3.6150413 7.454232 9.705739 22.939558 -17.687178 16.647533 -11.948147 -4.4180174 16.757359 -11.318602 -6.9786916 12.0660095 22.271498 26.239212 32.312275 11.4425745 -29.587107 -3.774251 12.063181 -44.60219 27.930803 29.683605 -8.176467 20.258354 23.842508 -9.713593 -17.52635 21.899513 33.87119 -2.8587663 16.095337 2.0956163 40.21575 8.584167 -20.305481 2.6515648 5.2818084 13.341238 42.487377 -35.65083 -17.315598 36.779522 -28.4632 5.642962 17.82366 3.4468076 -22.697 9.233886 -12.682333 13.633772 29.90762 30.599766 46.23628 -5.7561383 -34.220253 5.739877 -21.766186 -15.313562 20.600056 0.40338978 38.008 23.76949 -18.383112 14.147076 16.159985 29.319002 4.0664062 -1.5733147 -7.661367 -0.98855364 39.040768 20.95486 -28.349293 -28.40536 -7.258785 4.449864 -17.86096 3.800992 17.22832 6.140849 2.1629488 -6.9413366 14.020034 17.602888 10.983624 31.452225 -4.527804 2.562587 -1.2352264 10.298432 2.1462212 15.738969 10.280265 3.642103 -13.813813 -3.7215726 13.427838 18.290014 9.513797 -16.150007 -1.0647547 2.4899225 1.4605674 10.186347 -5.1324005 -3.8453646 3.8356159 -20.149706 -5.1019216 5.974538 -18.367964 -0.65233326 23.772858 -14.046771 -10.278023 7.6049843 -9.782339 17.323406 -39.56762 -6.228644 -18.884268 2.1188483 -9.470103 18.978704 0.08652493 6.282192 -11.280673 -5.9519954 -1.3836039 0.8048204 33.67723 1.1042187 -18.862427 -0.96124375 -5.0463057 -9.246778 6.130259 -6.9008694 17.338562 9.473681 5.0249133 -13.038218 -9.153738 13.096684 14.819345 0.08639008 -7.3068085 10.974477 9.144555 2.1630123 10.599707 -29.716457 -20.17398 -3.9832125 -3.3608296 -16.099955 1.2751259 -9.23617 15.099207 -4.194143 7.9785314 -10.859896 23.83933 -8.72642 -10.462844 -6.311582 2.941815 2.2004209 16.08102 35.945614 -11.342055 -17.931622 21.083878 -3.3302588 -6.7853622 -7.6978908 -6.2299643 -5.9037476 27.375261 -0.081423044 -1.3057857 -5.516794 22.278797 13.516994 19.924368 -1.3796144 27.520733 -2.165131 10.101898 -27.63325 8.773425 -3.7813056 17.342499 14.228957	Man-1-2-Ins-1-P-Cer(d20:0/24:0) is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d20:0/24:0).
5510	-1.8880814 5.3731904 -2.598313 -2.9348485 1.2478895 -6.1459603 -5.727109 4.7962074 -6.6415606 4.3804116 7.1292596 -6.601388 3.2220619 6.6366286 6.5819025 -3.0153434 1.7828805 -0.39746648 -9.43444 5.2837834 -5.499105 -1.2032362 0.7807034 -6.476758 1.3089522 0.0735126 -1.9218812 6.6681294 -2.1067667 -7.8812385 -1.1325738 -0.36967325 0.9579421 4.709361 -0.4076938 3.9798033 1.8728311 4.2831783 0.90473145 -0.47469452 -3.4193642 3.5682917 2.5510757 -5.4998903 -1.3586042 -2.0990295 9.079953 -5.674882 -1.1665963 3.1510692 8.133197 -1.7747397 3.8469663 2.3560586 -1.3847799 -1.2158896 -4.278794 -6.0161376 -6.0565023 1.1690218 -2.082115 1.04994 -0.76668626 2.8208644 -2.8250668 2.8577833 -2.0524945 -1.5555027 -1.9928328 2.088794 0.15536077 2.572417 -3.221362 2.2043972 -3.043102 -0.66976607 -4.5693727 5.172329 7.209333 7.167507 3.4813802 -2.0511382 1.3617401 -0.36189175 -1.3922292 -1.2449349 2.3752418 -2.4960344 6.866567 -1.8532635 -1.3245672 -6.575721 -1.5578063 1.323472 1.5979359 1.0617985 0.425591 -0.8516506 -5.1782413 0.066300794 -4.7914824 -5.0628963 -3.659537 -0.74564314 2.1869893 1.4756931 1.0378914 -7.6215935 1.2731936 2.2361512 -4.4049683 -3.6396763 -6.03468 -3.4081576 4.994742 -2.6953702 4.601361 2.493519 -1.5351529 5.9921627 1.6503234 -1.668616 -3.1847522 -1.9655123 9.186006 -8.52356 5.2077074 6.3716297 1.0867814 2.0384977 7.4981866 -0.2738189 -8.877916 1.8002361 5.4024234 3.6684687 -3.273027 -6.324449 -0.0909929 4.5517874 -3.969584 0.5107615 -1.240644 2.5709722 10.247253 -5.1779723 -0.14236078 0.15454865 -6.1898084 2.5508285 10.03705 -6.9304957 -12.865658 2.527156 -2.1991854 -1.3824837 1.8064756 -1.5869327 1.1894004 -9.283152 -0.91751176 -2.183126 -5.987016 -0.7148957 6.3271694 -2.7343054 10.182745 6.8021708 -3.6077359 -2.7164676 0.47162122 -2.3796992 5.9440084 1.4567918 4.9406667 -5.072089 4.8824167 0.058427185 -7.761474 0.19815072 9.07249 0.9866002 -5.7289476 -0.6147252 3.338993 0.63052773 -9.462754 4.078113 -4.1850553 -0.057422325 8.20419 -2.7140174 -1.2438784 -1.8583549 -4.6673975 -4.284705 3.6226435 -0.12850732 -1.3549774 0.045807272 2.7931464 -10.748072 2.4210224 1.681212 0.5735637 0.8704524 1.0091871 -1.8439568 6.2232294 4.6896825 -2.127718 9.079808 3.675613 2.7522373 6.581405 2.802891 -3.0961008 5.8677034 -0.63516885 -3.1482098 2.781938 -10.280069 -7.89996 -4.020121 -7.8675795 1.0610958 8.059636 -2.1741116 2.2697635 -4.131593 4.611276 11.7968645 1.7306937 -3.425839 -2.9279213 1.3148121 -4.572373 0.3900026 2.2235186 -1.0089039 1.1897769 -4.469803 -2.8148737 -0.40598014 -4.291432 -2.6912313 4.4862537 -0.37010852 -7.050418 3.2301753 0.88615364 6.2679396 7.3010015 -0.85755223 -4.8587255 0.5548472 3.3944695 -3.459925 0.64596903 -6.9913816 -0.86683357 -1.7930161 -6.159954 3.692765 -7.3917723 0.18465194 -2.5964506 1.2714127 1.2444289 7.1681767 1.6487796 -3.0333774 2.4377844 8.880513 10.925992 -7.7860365 3.730375 6.995853 2.2985637 -2.2527182 -8.055557 -9.575744 -5.947724 8.154313 3.5811896 -2.7031448 7.3505316 -2.189419 4.7332554 0.33758247 1.8523095 1.1335107 6.250405 -3.328584 2.2480273 -5.1019588 1.6615219 2.1716297 2.0532997 3.0539062	Tolnaftate is a monothiocarbamic ester that is the methyl(3-tolyl)carbamothioate ester of 2-naphthol. A synthetic anti-fungal agent used to treat jock itch, athlete's foot and ringworm. It has a role as an antifungal drug. It derives from a 2-naphthol.
121232661	-1.2004541 5.101916 1.3001963 -3.0248759 -2.7976594 -6.506616 -3.335384 1.1489067 -2.200412 2.767808 4.3083434 -5.5871735 -2.185126 0.61150765 0.4153041 -0.19196509 -0.31191736 -1.4482068 -8.740885 3.2352638 -4.451751 -4.073255 -2.622705 -4.035434 -2.1471853 2.5830548 2.117346 3.1306016 -1.2167821 -5.150588 0.60524076 -3.3768165 -1.4185154 3.1443648 4.453859 3.0710974 -1.6901033 3.4993434 -1.7880143 1.9694113 -3.0718365 -1.0805309 -1.4264549 -1.3744462 -2.4037554 1.5831704 0.20772071 2.3271186 -2.347969 5.130828 3.4913301 0.8163961 1.6713077 0.74629825 2.3446748 0.17893676 1.224766 2.0604596 -1.1976508 -2.2437227 0.5149521 -3.8029246 3.7032638 3.2666254 -1.6822877 -0.016254492 2.94312 0.6119062 -1.8827084 0.67493325 0.919979 4.6811748 -2.6271355 0.46401048 -2.7632263 -0.51950145 -2.5216947 1.418406 0.38531843 2.374271 -2.7971468 -2.9144585 -0.68014216 1.9608337 2.3555102 -3.2330608 3.3843725 2.7185633 5.3809695 0.3209036 0.30024743 -2.8612666 0.010900238 1.0321057 2.071324 3.0855656 -0.022393882 0.32076308 -2.3327518 0.90495443 2.9918675 0.6123337 -3.533643 -3.4876022 1.2501673 -2.546522 -2.647967 4.7827544 -0.16206393 1.462606 -1.5864288 -2.4780471 -2.3093507 -1.0120777 3.3034184 -1.9928762 -1.9559331 2.5160322 1.0587802 3.7867126 1.619726 1.3395512 -4.504956 0.43701625 0.13592564 -2.1025636 3.5339117 5.8126683 -1.8359386 1.928333 3.1059337 1.7049897 -3.9355528 3.2294688 4.9639235 -1.3374323 -0.9192357 -0.44083366 7.90725 0.76324904 -3.500831 -0.35571897 1.2068712 3.5424984 6.128927 -6.332738 -1.7884784 3.363369 -1.9440676 1.4749607 1.3423498 0.83499247 -4.9887547 1.138413 0.9658487 1.4353783 4.5326495 3.8377252 4.3249683 -1.9003518 -3.4409437 -0.5182998 -1.2408518 -2.3762271 2.0852823 -0.37810814 6.6255636 -0.22707729 -1.39693 2.916995 -0.4387023 3.6458383 2.0230134 -1.9134008 -2.3296294 1.1401355 6.567597 5.6453476 -2.9999983 -5.0125413 -0.9756621 -1.4409939 -4.2914453 1.9238906 2.175797 -0.11738308 0.4852157 -0.05386889 2.1479812 2.2183058 2.9224398 4.2150006 0.12350114 -0.5513927 0.41082716 2.324459 2.9282825 1.4961193 0.20663103 -0.5767828 0.88317984 0.9819973 2.654301 2.1672597 3.1203744 -0.8673732 -0.9445014 -0.1682215 1.5324879 1.2781968 3.0643258 0.31393278 0.07856545 0.6688725 0.42448124 2.1765463 -2.7404928 1.4972231 3.1896303 -1.4114758 -0.40791863 0.27671385 0.32748052 2.6290123 -4.730278 0.06143263 -2.1753328 2.454773 -2.361172 3.1582117 0.6775665 1.7776071 -1.9932115 0.62276816 1.959761 -2.941024 1.0857445 0.680075 -3.5075073 -2.5080194 0.30442217 -1.2630072 0.42094997 -0.82285666 4.4294147 0.9826826 -1.9953837 -0.78988457 -1.6165508 2.4559054 4.471945 1.8698436 0.8893616 3.479697 1.0140147 -1.2967987 1.3247781 -2.9894283 -1.0618114 1.5825672 0.53463477 -3.2657053 -0.0017881691 -0.416579 0.45717195 1.02839 2.8480172 0.39337176 3.714589 -3.5664864 0.4715752 -0.16173829 -3.1429567 -0.41431895 5.905961 5.324267 -1.0715615 -2.940001 0.22971162 0.42351854 -0.044554472 1.1299617 0.26112482 0.3513615 6.0127907 -1.645894 -2.5871384 1.2709779 4.249871 2.3178911 2.3839688 -1.3209174 5.057727 -4.9854803 -0.76908976 -5.842182 -1.8826257 0.8965154 4.2792645 2.4478698	5-iminohexane-1,2,3,4,6-pentol is a ketimine consisting of hexane carring five hydroxy substituents at positions 1, 2, 3, 4 and 6 as well as the imino group at position 5. It is a ketimine and a pentol. It derives from a hydride of a hexane.
16211656	4.841644 7.395852 0.7406581 -1.2160352 -0.5037346 -4.047256 -2.9600306 1.4649808 1.102514 3.7094336 7.4714413 -3.718074 -1.0572278 -0.06698931 -0.61891377 -2.7934952 -3.6986566 -1.0665603 -2.073271 2.8093781 -4.7487974 -1.879019 -2.718643 -0.69342154 -4.454951 -0.31210524 -0.6898496 -0.43599704 -1.4159381 -2.071558 -2.964551 -3.1066182 0.5415562 0.41252312 1.5363579 2.1674945 -0.9628892 5.2567506 0.18388629 5.237855 -3.896158 -5.0905814 -2.331224 2.0963278 1.3448763 3.8619692 5.0917683 -4.7104383 -5.7172165 -3.1127665 6.179837 -1.5003375 3.3306375 4.013953 3.8367834 -0.46069163 2.30115 0.71160156 -5.145874 1.0651531 5.2496204 -1.0677758 -0.013553062 -1.8034595 1.7545943 2.2616985 3.906318 4.843224 -1.1682377 -0.65017956 1.0862566 -5.079822 -0.35893178 0.29677832 -0.25957736 -4.7677636 1.1215036 -0.32182243 8.321714 -1.1300427 -1.7156717 -6.69384 -5.096283 0.3962774 0.7292397 -5.691132 -0.19046694 4.5328755 1.3810256 4.520536 -0.5115821 0.35414988 -1.7798347 0.4249711 -4.940395 2.690797 5.5236244 -3.7831163 0.00334353 0.9037499 2.203397 0.8044285 -2.7974286 -0.83670074 -4.0277686 -1.8565708 1.0967269 -0.57533324 4.957846 -2.1843734 -6.154047 0.88607204 3.2702026 1.7101041 3.059435 0.5621457 -6.54284 -3.94026 -0.0884565 0.723211 5.835003 -1.8251852 -5.2357836 -5.4449854 1.7944024 -0.16223398 3.115792 2.6274786 -1.298312 0.40949202 -3.6109855 -3.8073874 -1.9214065 1.4358789 -1.548465 1.4873109 6.1969934 -5.5567765 3.6320984 -1.0369996 3.2464373 -0.73748696 -1.047924 1.9453547 4.746376 0.99590373 0.45544884 8.023258 1.9143201 -0.29727852 1.4431576 -1.8810332 -1.3872373 -4.2177706 1.5183482 2.3443964 3.5880642 0.5027184 -2.007919 4.8638253 -2.360279 0.78574014 -4.7615895 1.7570794 1.9007612 -4.1927075 4.3301625 3.2825978 -5.399048 -2.7910073 3.5928943 1.471045 2.4811234 -3.47095 3.927572 0.0075364485 8.119214 4.853394 0.24959636 0.016047299 -0.46754575 0.5762051 -3.2193933 -3.6350539 -2.2098017 1.6975211 -4.0428743 3.2584772 4.597496 -0.11548661 2.9404473 6.1556554 -1.7492265 0.6271894 -8.795366 0.6047235 3.3410747 -1.1609974 -0.5642054 0.6938677 -5.5780725 -3.4532313 4.063956 5.2334204 0.8023055 -1.4087782 2.8633916 0.13689467 2.9331012 6.128395 -3.8804588 2.886637 -0.8115412 2.808224 0.91083485 -3.7802987 -0.49523714 -0.43550792 -1.1284795 0.03124474 0.53249174 -3.9466348 -0.9668865 0.83441377 -0.8838161 -5.1559463 7.5894237 -5.9008465 2.9252946 -4.122986 1.8118181 5.4067054 2.287019 4.678011 3.1756308 1.1994904 -2.855078 2.541536 2.0869973 1.9348071 4.7597427 -5.2599573 -5.1113997 1.989995 2.340396 -1.4599735 5.3457856 2.2524834 -4.5028806 1.3938152 -0.2943059 4.6512527 5.2906766 0.22317755 -4.450535 -2.6846843 2.7688448 -5.9417377 3.218054 -3.3471813 4.56426 -0.33553526 3.616095 0.73962784 -0.33100727 -2.231137 -0.24760756 1.790803 4.5804014 3.1066117 3.5464425 2.7688942 6.3237133 5.3705344 8.117755 -2.8690305 7.033159 -1.9812887 -0.12502839 -0.12103455 -3.4104378 -3.654587 -5.6866755 1.3443635 5.8522406 -4.495261 -0.23681355 -0.92362714 -1.116944 0.72828764 8.663149 -0.8328272 3.4736173 -5.6080875 4.643559 -2.474296 -2.8030958 1.0448225 5.262037 -1.439169	Calcium nitrate tetrahydrate is a hydrate that is the tetrahydrate form of cadmium nitrate. It is a hydrate, a calcium salt and an inorganic nitrate salt. It contains a calcium nitrate.
70680330	-3.4747286 11.54553 5.4131465 -2.9094768 -3.6692493 -26.693901 1.8312947 -1.2588713 13.298708 5.937656 1.7735498 -7.36712 -11.496566 6.965453 4.764028 -0.79432917 7.9418697 -10.054702 -30.51211 15.784554 -8.259678 -22.603405 -15.250125 -7.916554 -9.6921215 4.237177 5.742213 9.451802 1.5428072 -9.512798 4.2906733 -6.2249517 2.149302 13.021838 20.827044 2.557836 -7.4368095 13.621788 0.73220325 1.0050515 -15.05844 6.473271 0.98620254 0.1092727 -5.4183965 0.4831553 -1.4068009 10.513593 -5.353496 25.680475 11.429071 -3.3871179 12.5733595 3.8716514 16.69808 2.479733 -2.816004 16.063877 -4.274596 -4.070689 8.323358 -11.253266 3.4281673 12.063395 -9.2334 -1.5368739 8.904018 4.9737806 -1.1244931 -8.862838 1.226008 6.7593803 -14.532413 3.6634152 0.08757377 -6.9981446 -19.222734 14.092949 0.93931264 4.568485 -12.709735 -10.958533 -6.1980553 4.8655214 8.373451 -5.6066365 11.551845 4.593086 12.473242 -2.2800083 -0.22164519 -1.9328026 -1.0889877 5.9204783 -1.8631196 -0.26965988 10.794566 3.0054612 -3.798703 -5.5396395 13.453311 -2.0589118 -18.590376 -3.7478683 11.699919 3.2672732 -4.9189873 4.851945 1.3419333 7.9434104 -9.472659 5.1006866 3.2949736 -2.8553264 19.86635 -12.691327 -6.756593 8.292733 13.74872 10.770375 9.450288 5.138059 -15.897525 -4.9322824 9.963327 -21.988796 18.781666 14.222365 -15.538397 10.692964 -0.009469148 8.866143 -19.947865 20.443241 28.765377 2.7734125 4.738571 -3.528484 25.376701 16.618898 -10.213266 -0.9414142 4.556205 7.5193663 27.620733 -14.04701 -10.537593 20.570871 -14.210192 2.2440467 7.6025352 7.0679984 -15.565073 5.48577 3.5720906 6.991202 25.026806 14.224872 24.909615 -6.7150564 -23.02513 -0.81695324 -11.980302 -1.5646224 5.1859126 -4.1885796 36.075996 8.227007 -15.14402 1.0582879 9.277122 14.254177 12.326275 -4.222238 -5.64622 2.01194 22.183376 20.133602 -5.780072 -3.1956413 -12.914035 0.16178298 -14.995987 3.8254461 2.9077854 -2.3140795 2.9306045 -7.938548 6.9027433 -0.09313019 11.108836 8.463722 4.737773 5.686511 2.3274038 10.66068 6.9058175 2.8295786 4.1263046 1.616978 0.8667686 0.98070586 7.904409 16.359238 7.9287167 -1.7967173 0.23753431 -1.192558 1.3977306 9.967411 6.226762 -2.300089 -9.277049 -3.2610493 -3.7797463 10.293461 -4.903052 -0.9761985 8.858206 -6.632884 -1.3788503 0.28534317 -2.5518794 14.972873 -9.956615 -11.326667 -11.735943 7.623861 2.5485697 8.390225 1.8557696 4.28004 1.960767 1.6024466 -0.46365336 -0.684926 12.252635 0.6119682 -19.543425 -11.213822 -2.6578798 -1.0484049 -2.097824 -2.5917475 12.046733 1.0212909 -0.27195528 -7.374379 -5.303513 -1.6191256 7.823334 4.837922 -8.170365 8.7023535 7.6105657 8.675734 1.9880484 -17.090267 -7.3764706 5.1037498 -8.8665905 -9.486253 3.4819806 -0.31026524 2.275743 -4.642349 10.158278 6.165273 14.206461 -5.243968 2.5513005 2.2903392 -1.9763596 2.110911 20.406393 19.127043 -3.288649 -8.649553 7.0538173 7.7799487 -0.7517768 -0.9350365 3.5834203 0.8303336 13.504816 -11.131442 -8.639888 -3.023798 15.788551 3.6787186 9.231325 -11.45703 25.443338 -4.6206093 2.6655388 -23.198044 -3.8881683 -5.7106543 12.347968 7.4189663	Alpha-KDN-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
90657394	3.296176 7.848757 4.7835417 -7.892548 3.4320526 -7.9705167 -2.7617314 7.3987875 -3.1022208 4.3287683 9.051767 -8.231252 0.21695814 -3.0165176 -1.7438565 -5.2321787 -1.8704736 5.911696 -11.502637 1.002424 -8.466673 -5.0379424 -2.4790876 -12.767379 -4.413588 7.3411136 -0.20713732 9.347213 -6.967331 -6.639958 0.7251046 -6.6287723 -2.625967 6.2026944 9.642518 5.8328805 -4.5369663 15.921712 -1.8462094 5.5097218 -4.766075 -9.521918 -2.0203848 -5.4919305 -11.632417 0.27540153 -0.15751141 3.9922628 -1.8470273 7.1562605 11.187491 2.3390791 7.47498 5.32541 7.2077446 -8.959588 1.9102092 -2.0943797 -3.0798473 -4.3025937 -0.9706165 -11.070235 3.2924852 12.97067 5.069377 1.3377316 1.018648 -2.8417606 6.081542 -1.0565914 -0.8359365 1.2530298 -6.526141 6.2490335 -3.1775155 1.1585974 -4.552704 7.0339885 1.1941649 3.2591789 -7.4190297 -3.5753977 -0.49876666 5.1998334 1.7118475 -0.503146 7.6226397 6.4843383 14.038813 -4.8140287 2.1556156 6.2549543 5.377391 -1.7101469 -2.4929478 -0.5509151 5.133647 -1.0755407 6.823926 6.3608294 7.6705666 6.7059565 -6.2251387 -1.9885879 -10.035082 2.8673594 3.2071764 -0.96454066 4.42377 11.230204 -6.6087847 2.7448153 -8.570462 -0.26449898 5.5119085 0.99367875 -3.0727532 1.382168 7.3641148 8.063265 14.025455 3.3258839 -11.941935 -1.1219337 4.882086 -17.552387 11.44233 13.117008 2.4423392 8.639709 11.948268 -5.42927 -6.008323 7.072619 9.722761 -1.2543598 6.4012547 3.5151823 16.898636 1.6009797 -6.950514 0.30440894 0.054930598 6.2181983 14.547785 -16.03374 -2.8657196 15.722355 -10.258574 2.9276154 5.7512865 2.8512797 -9.5408325 0.5748459 -4.7285266 5.3303285 9.12867 13.708689 17.186699 -1.590255 -11.653908 1.687487 -8.702122 -7.8934927 8.973573 -1.7069252 9.423681 8.830587 -9.098429 9.266981 7.4823275 11.127786 -0.5509306 -1.1668595 -3.411137 -2.8280072 17.40628 6.806354 -9.720319 -14.448524 0.82674557 2.0401652 -5.5130434 0.95837975 6.6062026 3.9937809 -0.48662353 1.2177602 6.437182 8.327402 3.9978971 16.651112 -2.6700423 -0.16019067 -3.490883 1.2860107 1.8023837 6.655741 3.3126445 2.0311966 -10.728273 -2.009883 5.645658 7.1631727 3.5477424 -5.6210933 0.4155686 0.97540957 0.7486654 4.8738227 -5.3546658 -2.6846375 3.215972 -8.916551 -2.8974068 0.3760854 -7.1560345 0.018299341 12.975268 -2.9248989 -4.1389337 5.419223 -5.7194314 6.2578573 -18.492607 -0.29186952 -6.069516 0.5401341 -6.7052155 6.7648687 0.43262655 4.66069 -6.3712807 -5.5646353 2.2310805 0.24570672 14.702897 -0.06475515 -5.352044 1.8689455 1.6584814 -1.7834076 3.8943539 -5.15133 6.4962344 1.9487044 1.0741612 -1.9491324 -3.4860704 7.9449587 6.3781743 -0.47762614 0.08965127 0.49960977 2.574871 -2.187688 5.097709 -11.870221 -5.655467 -3.3728566 2.7392204 -5.676362 1.7762263 -5.3814144 9.5144415 -1.6337887 0.20536268 -5.064572 8.563305 -4.500096 -5.288123 -1.2471509 3.7168076 -0.45440495 6.0958867 13.28573 -3.5261443 -9.671703 6.4620233 -2.250508 -1.611677 -3.5881681 -6.474921 -3.3022141 11.129829 1.5900866 1.9938817 -3.2013202 6.923949 3.513987 10.149039 2.1925201 7.4429398 -3.0530274 5.7671394 -9.612403 1.4689033 0.10364973 5.310806 7.089458	2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a lysophosphatidylethanolamine zwitterion 16:0. It is a tautomer of a 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine.
10959909	-2.721055 5.817024 2.6514428 0.123943254 0.7248423 -17.12103 1.1610044 -0.7333223 9.49973 4.506555 -0.40100166 -5.0075855 -7.9140697 4.2362943 3.4890616 -1.9880638 4.204839 -7.7925663 -20.199299 9.53412 -4.912978 -13.344187 -9.737112 -4.479243 -6.848695 2.4891982 1.9595433 5.0004735 0.89683074 -5.3309765 2.2557535 -1.6465665 3.1588259 8.130392 14.015603 0.11385083 -5.9605575 8.523761 2.1277099 0.56071293 -9.3273535 3.7679584 -1.0609853 1.4289587 -3.2057676 -0.048545882 -1.099866 6.3136554 -1.5941418 17.604704 5.6507034 -2.801307 8.539722 1.6457968 12.4193 0.2893331 -3.475401 8.571777 -3.3195164 -3.014969 3.8932505 -5.956329 1.9101106 4.818284 -5.790027 0.076992154 4.2392507 4.276324 -1.4770463 -5.8063602 1.345944 5.0131044 -9.805845 2.5899348 -0.12628958 -6.0786014 -14.059467 9.172851 -0.14316723 2.0889287 -8.489853 -6.59304 -5.2683773 2.993759 4.9504223 -2.5092964 7.6910934 2.3005073 7.5303016 -2.7660048 -1.1586579 -0.06588862 -0.6634892 3.995235 -2.2229676 -3.7376246 7.3407125 2.1439285 -0.48057443 -2.7152858 9.102822 -0.34981698 -11.875621 -0.20554885 8.22007 2.5889673 -1.062075 1.8590174 1.5241693 4.6702785 -6.543548 4.8961987 2.7435439 -1.7690101 13.031319 -8.71843 -2.85387 4.7187643 8.354523 7.4747314 7.3890214 2.3269782 -10.639845 -2.8835235 5.751699 -15.564975 14.522881 6.899294 -10.567985 7.000004 0.9969272 4.329637 -10.879898 14.6403 18.285107 2.8137538 4.3541865 -2.676723 14.062188 11.174326 -6.315598 -0.34557584 3.4640346 4.377237 18.920403 -6.3055177 -7.1516266 14.846822 -11.04717 1.9095423 7.458083 3.4196942 -7.8423615 3.6726687 0.020390108 4.7922196 16.42158 8.476632 16.75385 -3.9867897 -15.425454 0.09221025 -8.149764 -0.7711438 5.091772 -2.7502902 23.623661 6.7180123 -9.206462 -0.1557636 6.4590273 9.284039 7.5838356 -2.2084532 -2.6248372 0.20394655 11.957894 11.190966 -2.721035 -2.5363865 -9.181674 1.773885 -8.383978 -0.47996667 1.5912001 -2.737955 2.8241925 -7.71226 4.100552 -0.82165086 6.179021 4.387423 2.2495234 5.6149664 -0.022059128 6.916442 1.5283896 1.1728144 2.0620687 1.807678 0.029980049 -2.3470755 4.890864 10.903137 4.6599383 -1.0284116 -1.4831619 0.63099277 -0.16671187 6.354975 1.6331686 -1.477114 -5.859688 -2.7584448 -4.058552 7.7358384 -1.9364663 0.20102173 4.2814894 -5.143786 -1.7973047 -0.85770106 -1.0347505 9.087103 -4.197868 -8.406838 -8.950207 1.8472207 3.0166588 4.8144283 -0.4952073 2.2964709 1.6988451 1.8999023 -2.1556635 1.5700587 8.804935 -0.77987295 -11.295075 -5.015561 -2.8022664 -1.2977469 -0.5936076 -1.7712272 6.3909235 1.7849308 1.4132099 -5.8217163 -2.2925346 -1.5185572 3.1912603 2.834707 -5.653517 5.75047 5.419145 7.1446257 0.4019183 -12.936795 -4.8734975 3.054817 -5.829148 -5.7281704 1.755947 -1.483438 2.1436203 -3.8496726 6.655302 5.716263 8.970945 -1.7803216 0.7671785 0.76744914 1.2895123 0.4925307 12.626696 11.787401 -1.0855834 -5.872391 6.1665745 6.1452603 0.42063653 -2.6877768 2.7137105 0.28414047 8.249394 -8.505436 -4.7759523 -2.3279335 10.052657 2.95991 5.3289 -6.5094595 14.831732 -1.4432932 3.581989 -13.613294 -1.6891898 -2.3713162 6.7369585 3.6048944	Beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine is a member of the class of chitobioses consisting of N-acetyl-D-glucosamine having a beta-D-glucosaminyl residue attached at the 4-position. It is a conjugate base of a beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine(1+).
7019	-0.97422445 5.2310863 -2.7856233 -1.9494178 2.0374227 -5.598154 -7.013383 2.9032567 -3.9508905 2.9479692 4.2764955 -4.781113 0.011995889 5.5371394 3.203413 -2.471263 2.0113027 0.9309014 -7.893707 2.6760292 -3.406955 -0.30921423 -0.0028169304 -4.2132907 0.5207619 -0.96447134 -1.8189665 4.087382 -1.0173068 -3.2852583 -1.733403 -0.33395493 2.6298566 2.152182 -0.022294585 3.135886 1.4715065 1.498453 1.3576591 -0.81539005 -1.517126 3.1144235 1.1191707 -2.1620235 -2.0616739 -0.9219366 6.4565706 -2.6863978 -0.31455567 1.6076597 4.0725307 -0.02173312 2.2301877 2.2965884 -3.2478757 -1.4996161 -2.5795121 -4.759855 -5.1121554 -0.7720947 -0.42244294 1.408346 0.0017370805 0.6528669 -1.9861968 1.5378138 -2.1628318 0.99879664 -2.4772859 2.9134977 -0.09589577 1.9330794 -2.3690495 -0.073151425 -1.3207706 -0.25689957 -2.4721954 5.1325026 4.5974665 6.1565933 2.2796206 -3.2777066 1.0397079 0.18242389 -3.7775366 0.2417717 1.4529794 -1.7660648 4.5436196 -1.2318354 -1.5416878 -6.6846614 -0.60425425 0.82752776 1.0769224 1.3654544 -1.2066154 -0.7931481 -5.5720124 0.07017659 -3.3659983 -2.8821774 -3.6656752 -1.507288 2.9320424 0.16551535 1.6832373 -3.424321 1.8695102 -0.24419287 -2.279876 -3.7146552 -4.5512934 -2.1330032 7.5927296 -3.8782902 4.040947 1.4990234 1.2442837 5.017701 1.7246101 -1.7768813 -6.1782517 -0.6833075 7.516183 -3.8374743 3.9627662 4.213675 0.28360078 0.40217602 4.473788 0.96823967 -6.000194 0.9786464 5.448317 2.6259658 -2.7237864 -5.134103 -0.8253775 3.9342785 -1.8529353 -1.290719 -0.35452998 4.247264 7.5251155 -2.4807484 -0.9553305 1.266444 -5.7642703 1.3508675 8.798631 -3.8978546 -10.616129 1.0305357 -1.933759 -0.0027492186 2.4636412 -0.3331393 0.2783171 -7.4712296 0.8986882 -1.4058053 -4.242888 -2.7121863 4.44917 -2.8808556 7.940576 2.8454375 -1.167904 -2.8286505 -1.2382988 -3.1937218 6.117043 -0.8972626 4.2696805 -2.8252337 2.3866045 -1.9214649 -3.4320843 0.04276666 6.5066543 -1.065772 -2.442236 -2.3265936 4.181173 0.054529384 -5.6387053 2.3318663 -1.8088942 -0.61220294 7.930438 -3.2219076 -1.7674589 -2.3850176 -5.3247957 -1.7111586 1.6920202 -0.84001637 -1.7146294 -2.0784616 2.125713 -8.292189 1.2919832 1.4269216 0.6208021 1.8462015 0.81424147 -2.0266204 7.1849594 2.0265038 -1.7275159 8.070793 1.9172224 4.4522696 4.4546175 2.4099302 -1.4468384 3.5003264 -2.1477852 -3.2467237 2.106533 -10.159476 -4.543576 -3.6712384 -6.839274 0.31105936 6.2186956 -3.9304771 1.501165 -3.1261678 1.2175378 7.7365165 2.0125587 -1.4551854 -2.667154 0.60666794 -1.0869462 -0.25360897 2.8344088 -0.8714483 1.1796243 -5.32631 -2.5150478 0.46837163 -1.4142908 -1.9027241 2.820287 0.33149445 -2.7377567 2.9979815 1.6187912 3.9490433 4.0432806 -0.9606517 -3.1586432 0.9329043 2.5590703 -4.2910595 1.2485693 -6.3980913 -1.0595477 -1.6526452 -6.2675695 4.6463404 -4.909557 -0.40413213 -3.4805343 1.2666876 0.43694517 5.088624 2.366652 -0.44341588 1.6477139 6.0176287 9.081889 -3.9389784 4.2039657 3.4378307 -0.055480316 -1.1464505 -3.6589024 -7.509765 -2.8303363 5.4526744 1.4287237 -2.4551954 5.1778483 -0.86064494 2.2228544 -2.4167287 0.77904356 1.0728443 4.5932336 -2.4474285 1.4650156 -2.6134064 0.8248321 1.5062685 -1.1026847 1.7527423	9-aminoacridine is an aminoacridine that is acridine in which the hydrogen at position 9 is replaced by an amino group. A fluorescent dyd and topical antiseptic agent, it is used (usually as the hydrochloride salt) in eye drops for the treatment of superficial eye infections. It has a role as an antiinfective agent, an antiseptic drug, a fluorescent dye, a MALDI matrix material, an acid-base indicator and a mutagen. It is a member of aminoacridines and a primary amino compound. It is a conjugate base of a 9-aminoacridine(1+).
978314	-5.380084 1.9851582 -0.77504647 -0.37168244 -0.888855 -7.2159123 -8.1724 -2.866872 -1.4375151 1.9209257 9.467319 -10.818382 0.54618835 17.394651 6.788474 0.4833376 5.4737425 1.6058695 -10.423767 8.587837 -2.770378 -0.008307904 0.34536842 -7.568148 -1.8174106 0.54538953 -3.2572532 13.563555 -2.3888993 -1.4669825 4.498022 -2.860808 4.8436728 5.4035835 1.0701487 3.1596227 0.8246064 1.98101 -0.28846943 -2.3758655 -1.3802681 3.6842928 -0.8083586 -7.6637955 4.0733104 -10.185266 7.736717 -7.708539 4.506001 4.192722 5.6517496 -5.1907988 3.7688124 3.2868934 -0.94738156 1.9709764 -3.929552 -2.4035592 -5.208333 -2.6960053 -5.20591 -1.6510397 -6.281159 7.434278 2.1472187 -5.8790674 0.20295341 0.037320666 1.4939651 3.4043655 0.44339946 0.65242577 -0.74114716 1.5260785 -0.59495914 -2.6130512 -8.497871 12.778376 8.63383 8.704896 -0.3674308 -5.0277624 -1.3073261 1.9289464 2.6738198 -2.905849 -2.4440215 -6.578298 14.527963 -5.0532494 -3.121427 -4.744463 1.4501365 -0.90197444 2.9303505 4.3821917 0.8315149 1.6609435 -1.0401484 -0.7318293 -0.20774534 -9.143881 -7.606689 -2.9092934 3.4061701 4.830864 1.185541 -10.87087 1.6205316 5.8660216 -3.3241506 -3.3208218 -6.3446 -2.6244361 10.154063 -3.736844 2.7722027 1.463494 2.8921695 3.5076015 4.250166 0.7093592 -3.0015564 1.9404894 9.725292 -12.267183 8.9908285 5.992771 -4.789791 4.4209065 3.532157 0.7153929 -11.137394 3.4901376 9.906114 5.990521 0.47479838 0.1945228 4.058631 7.705351 -6.82333 -0.9837272 -2.3678792 2.2726905 8.455021 -7.4529023 -3.3307838 1.1083452 -5.5747094 4.802993 6.310785 -3.4921181 -14.218652 3.012097 -2.7647479 4.2363605 6.3504424 0.3307864 4.670466 -7.66106 -7.4930987 -0.02427099 -6.229305 -2.4430294 7.774199 -4.9923387 9.274827 7.5987897 -3.732553 -3.4707692 2.4146535 2.66726 5.6957817 -1.4534866 3.2466314 -3.5743346 2.6303864 6.49521 -7.7175694 0.7744393 5.770166 0.44022986 -5.1614923 -4.250467 7.144093 -5.109163 -5.865014 4.7279787 -0.33388525 3.5626411 2.702884 -4.1555305 3.328556 -1.8673842 -3.8949206 0.86615014 1.5788193 -4.022044 2.045742 1.1203995 6.097377 -4.1614165 4.118311 2.2897642 2.254393 1.6354811 -2.0415397 -0.93043786 2.2457137 4.4051576 -2.5936189 3.736855 0.8821122 -1.2571263 4.9156027 1.9508258 -0.2452704 4.355186 -1.2833297 -1.1407579 8.297364 -10.379471 -6.1804547 -1.0376699 -7.145012 -3.4038572 6.857559 -2.9184008 -1.0604779 -4.186755 3.412508 9.200927 0.3804989 -4.100545 -0.50003314 2.211186 -1.7135118 1.2693709 -1.2633753 -0.41836914 -0.49196362 -5.641837 -3.1390464 -0.22336383 -0.73718226 -1.9122304 3.9586804 0.030702192 -3.3042798 0.5501361 0.30650386 6.5731506 7.9221196 -0.5126615 -4.918095 -0.28281993 1.4532138 -6.261781 1.3888341 -5.520645 -3.7107172 -5.033998 -6.4439244 3.3480623 -7.917756 -1.0629945 -4.2059755 1.7443199 0.46798775 5.6145124 1.6980247 -7.175295 0.47554803 9.886256 11.324637 -6.3377805 3.6140409 5.3998127 0.13251382 -2.793609 -13.305303 -6.4049516 -11.640755 7.3013406 7.676339 -4.933764 5.354455 -0.3616547 6.655741 -1.4037807 0.38035205 0.52185667 11.29492 -4.357356 2.599155 -4.864582 -1.4180224 -2.2220848 1.5550337 8.312305	(R)-laudanosine is a benzylisoquinoline alkaloid that is (R)-tetrahydropapaverine in which the amino hydrogen has been replaced by a methyl group It is a polyether, a benzylisoquinoline alkaloid, a benzyltetrahydroisoquinoline, an aromatic ether and a tertiary amino compound. It derives from a (R)-tetrahydropapaverine. It is a conjugate base of a (R)-laudanosine(1+).
72193697	1.8277344 3.6275976 0.71351683 -8.241569 1.9770381 -5.758787 -1.7994972 8.533213 -6.799247 4.6452694 5.353082 -10.221166 1.4872489 -4.097132 -2.4208372 -5.4664855 -1.4926479 7.95782 -10.833888 -1.3262824 -5.919675 -4.1026797 -0.3573096 -16.74244 -2.84899 10.745842 0.8972577 10.750525 -7.1993694 -5.847606 0.5694169 -5.784528 0.41172484 7.5521135 8.235502 8.366862 -6.7449794 18.292204 -3.0061684 9.813533 -3.0090005 -12.0518265 -0.5125877 -1.7395982 -12.905601 0.49759513 -3.292954 3.749343 -1.7385722 7.759051 8.343968 4.6748013 7.7045474 7.0878983 5.570906 -9.256159 0.4990713 -2.1441436 1.8868893 -3.4686046 -2.3287885 -12.981841 0.5235735 15.107001 7.0928826 0.7876761 -1.5760807 -0.60706925 4.66247 -4.09557 0.4620729 -2.2917607 -4.421567 8.155961 -2.4294982 -0.07861 -0.51801 6.445693 1.6274437 1.9574496 -9.080763 -3.5678978 1.0409163 8.397382 2.4234204 -0.5073794 3.3172927 3.6803207 13.252983 -7.377883 2.993966 9.766114 8.130737 -1.2949035 0.86789 -2.8624804 1.2149109 -1.3730277 6.175188 9.4585495 6.572331 6.055359 -6.5579524 -1.2419018 -11.358665 7.0040827 1.9775358 2.441401 6.0018353 10.502201 -5.8810887 8.507439 -10.287314 -1.9854081 0.92601675 -1.8192438 -0.71394086 4.897245 6.6188645 13.035042 13.965852 5.7260785 -8.873873 -1.1311905 4.211216 -17.975676 7.9620414 12.3721485 1.1415548 6.295697 14.232764 -9.624754 -4.0247993 3.911018 7.482897 -3.9034083 6.848371 3.513383 16.941807 -1.3942549 -8.687885 2.0560968 1.2956196 7.0047874 13.259252 -18.412056 -7.4647446 13.810204 -10.717683 1.1688638 4.8236446 -1.1533394 -8.371871 3.100555 -6.8914456 5.3223934 7.9135103 12.319472 18.22527 -0.12784863 -12.547103 4.0120196 -6.80536 -9.029316 9.355222 1.6556468 6.40383 12.527388 -5.2218895 8.624378 4.649447 9.702551 -1.645709 0.61510646 -3.0899458 -1.3651295 16.691916 5.1015663 -16.032402 -16.049807 2.226377 0.8436208 -6.002369 1.6739619 9.303976 6.1708856 -3.436058 0.31407398 6.874588 11.29998 4.052509 15.501978 -3.7857237 -1.0310026 -1.9995595 2.8212147 1.2458376 9.288936 7.6165705 1.8788115 -10.661915 -1.3022076 4.6218753 4.306257 1.9258887 -10.894461 1.5926872 1.0113654 0.6219991 0.2355771 -5.134913 0.2190845 7.375935 -13.086954 1.6977127 -3.9858966 -9.49055 -2.3977175 11.360194 -5.1902785 -4.771054 8.218167 -7.194174 6.2003264 -22.18793 3.3110158 -6.097112 0.6356697 -9.100411 10.304302 -1.2149034 1.7956966 -7.8128657 -4.698839 0.05286787 0.7142937 13.818274 0.19825974 -5.06869 1.7241237 -2.2515302 -4.918265 3.4526432 -3.0098372 3.3293238 4.3386016 3.2182143 -3.1471107 -5.6057754 9.923284 7.9894524 -2.1823573 -1.9600905 3.6740086 1.377504 -4.1067743 8.075832 -10.494452 -8.84469 -5.5574813 1.1334639 -8.161006 -0.5701547 -5.6958036 5.3588142 -0.448825 1.8348167 -9.564944 9.430191 -3.8225818 -8.465162 -4.5275555 1.9976587 3.7399611 -0.5853858 14.137977 -5.705055 -5.5753107 8.36375 -6.674966 -8.325452 -1.6075196 -3.846836 -4.6004376 10.254668 4.3208375 1.798853 0.0136204325 8.762833 8.109062 10.034164 2.003104 6.2559752 1.0419998 3.6426191 -7.5332985 8.368373 -1.1861893 6.801699 6.591185	26-oxohexacosanoic acid is the omega-oxo fatty acid obtained by oxygenation at position 26 of hexacosanoic acid. It is an omega-oxo fatty acid, an aldehydic acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a 26-oxohexacosanoate.
5319938	-4.283152 8.047316 1.0653932 -2.8544183 1.5722258 -23.906488 -3.387218 2.5837078 9.189345 3.279358 6.028348 -12.298584 -8.736858 18.844002 11.54778 -1.8498113 9.9844055 -6.6352515 -30.903095 13.603706 -8.731484 -17.831825 -7.812202 -9.347002 -4.759958 1.1953416 -0.45874688 11.2995615 -1.0404022 -6.1552935 1.0520527 -1.4185623 6.6647463 9.292843 14.832389 3.2102218 -3.0118415 9.241581 2.492012 -2.409138 -9.911463 4.071787 -2.608998 -6.3024044 0.72965074 -1.9256257 7.2049117 1.1011362 2.144453 23.463614 10.772539 -1.8006998 9.466163 3.8705115 9.555618 3.0355585 -9.595918 2.3141603 -5.882098 -1.6613506 -0.7910724 -7.5654297 -1.6868749 4.5075035 -5.023336 -0.72462535 3.166988 5.574586 -3.1641128 -1.749546 3.629355 2.0246034 -7.7289944 5.2950087 -2.083564 -10.057939 -19.116419 19.976904 7.163765 9.171303 -5.6467752 -9.920118 -3.1737018 1.7261344 4.5860705 -2.1141002 6.7077045 -1.185318 14.737761 -7.586951 -2.2946193 -8.580751 -1.6633157 1.0618112 0.9349477 -3.5511491 7.278609 3.0437536 -4.782216 -2.2339172 6.335251 -8.73809 -17.15005 -2.0911303 14.124357 5.962132 -0.5687888 -3.0246425 3.7450647 0.98100054 -10.646904 3.4742563 1.2389542 -2.2668543 19.035889 -12.391496 -1.5373387 1.561501 11.156621 13.385915 11.357449 3.2136707 -14.192112 -6.1158752 12.376874 -21.459003 16.134691 11.34154 -15.344616 7.232494 2.3025906 4.046284 -16.318813 11.964239 26.896196 9.650677 2.3854349 -7.5313215 13.390558 18.145662 -9.453174 -2.3537917 0.80972064 8.515372 27.080223 -10.176654 -7.034985 12.181989 -15.833575 1.7908446 16.472643 -0.72830546 -20.77821 5.339715 -5.795247 7.211815 19.302649 7.54073 13.732556 -12.507073 -15.032519 1.8504941 -7.3682337 -4.078202 14.046359 -4.0998282 32.585396 9.951199 -8.885459 -5.162776 6.617626 11.186502 12.252189 -4.3904586 -0.6542214 -0.16141325 12.359666 8.069873 -6.310391 2.805588 -4.285986 -0.5162926 -16.73927 -3.574395 4.157628 -5.417697 -3.38276 -2.8612328 1.1492171 0.19640397 11.025451 2.6158595 2.211281 6.1736364 -6.4486613 3.8723953 4.925201 -1.1167265 -1.2249086 -1.3062556 2.8024697 -9.986825 6.502051 12.878047 3.2908273 -1.1368003 -4.3877616 -1.5564135 4.4194584 7.8816752 -0.62452817 4.0909514 -6.129201 -2.8590817 -0.050831765 7.8155565 -1.92255 5.0997586 0.9088484 -9.624363 -0.81580436 -10.649307 -5.334978 3.7079039 -8.483702 -9.2413645 0.9048079 -1.4722346 6.5243716 -2.7057183 4.199112 11.084011 5.906479 -0.5129498 -7.4148245 -0.7033102 6.2709713 0.817496 -10.500545 -7.5905013 -2.553941 -7.9478836 -6.361701 -0.91927683 9.058854 0.19408926 5.1493015 -6.1499863 -4.6834645 -0.66429734 3.4556048 8.77912 -2.1841624 5.4142 1.6333947 6.187021 3.3763661 -17.18289 -3.4798205 -3.480996 -7.330723 -8.653156 -3.5537024 4.77477 -6.817389 -3.4035027 4.660301 3.4797175 7.7139525 4.784881 5.410583 -2.8224564 -0.6017787 11.651163 21.374105 9.33994 3.729822 -0.05362571 7.1479187 3.1847746 -7.9024367 -10.606873 -3.6306791 7.1341925 11.922665 -11.537601 -1.3960507 -3.9157424 17.18215 5.316619 2.5800006 -3.4398975 20.27576 -3.2874565 5.1775403 -14.952852 1.3150463 -6.0080028 7.6999235 6.104249	Multiflorin B is a glycosyloxyflavone that is kaempferol substituted by a 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and an antioxidant. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a kaempferol.
2763071	-2.254679 3.4213846 -1.9238621 -1.5369104 0.7606453 -5.9414034 -2.2904956 2.8441145 -1.8851532 0.29439166 3.0925584 -5.1015983 1.7149285 4.6328545 2.3161027 -0.5871842 1.4325691 1.5192897 -8.90275 4.425094 -4.1273737 -3.5821562 -0.66765326 -4.7423887 0.15353346 0.06117052 -0.29250455 3.9089384 -2.6703897 -2.720206 -1.1919092 -1.5078206 3.5559716 1.9554063 1.1676012 3.134189 0.8082475 2.430199 0.3691273 2.3034565 -1.3296113 0.56320715 -0.25235087 -2.7893872 -2.837286 -0.662858 3.5048773 -0.07444869 -0.9977144 3.5615315 3.4309027 1.0130486 1.2142817 2.5632815 -0.3199464 -1.4173343 -2.176283 -2.937157 -2.7784216 -1.6943458 -2.9400136 -1.3246704 1.8465598 2.3660805 -3.0963774 2.490753 -0.4720379 1.4748696 -1.1774411 2.2993612 0.8498125 2.8557844 -2.2649305 -0.533654 -1.8036638 -0.7848766 -3.134145 3.1482232 3.1398735 6.481249 -0.3790233 -1.7045127 0.4064921 1.6707952 -0.47637713 -1.2302284 1.8442082 -0.21521759 3.972731 -0.7098017 -0.8969732 -2.1837134 -0.9054449 1.1602632 0.1345928 1.5493681 -0.33672643 -0.15856963 -5.8791456 -0.5337358 0.0049258545 -1.1165289 -4.793148 -2.9285402 2.874646 -1.3386351 1.6126235 -2.0626473 0.18938994 -0.17677143 -0.49945343 -4.4933968 -3.5655866 -0.828613 3.8065321 -3.344843 4.3228707 1.1843626 2.0752933 5.4787354 0.9034678 -0.18532607 -5.3874326 -0.07800603 4.3950863 -3.5115204 3.8184223 4.8161516 -0.30070546 1.3271434 6.208074 0.6475841 -5.773844 1.6188635 6.9084163 1.839725 -2.0820832 -3.939075 4.576088 4.366242 -2.1504235 -0.21186626 0.5062495 4.6913195 8.227112 -5.5132627 -1.4960625 1.6684324 -5.2518854 2.2274675 5.3647246 -1.6006278 -9.83551 1.2329928 -1.343583 1.1411302 5.7854795 1.0972959 1.081611 -4.940649 -2.0758033 1.0685713 -1.7789425 -4.2662315 3.504546 -5.059259 7.8239546 2.7555707 -1.3331445 -2.2789264 -2.4872823 1.082428 4.2054887 -1.786865 1.6369839 -1.8893367 5.0378537 1.3678699 -4.0990553 -3.0315847 6.6392922 -2.8797667 -4.774762 -1.4695237 5.204712 -0.19926044 -4.600557 1.3434482 0.06933156 0.7334999 6.772891 1.2780603 0.9692589 -2.7320647 -4.6140504 1.064717 2.2100759 -0.5750729 -1.2679123 -2.947116 -0.4647708 -7.0147886 2.2736018 0.40998152 -0.35398516 0.69628996 1.8458428 -1.1649963 5.3556495 2.6289876 -0.17372872 5.3272076 0.57926285 0.3236894 4.4523273 0.8122565 -3.486605 2.24712 0.93145514 -2.4000368 0.20619619 -2.9948273 -3.4491086 -0.17155716 -7.270142 -0.05336657 1.097028 -1.5786757 0.10092004 -1.1149601 0.90753555 5.755024 -0.14701557 -1.6996324 -1.4933372 -0.24357702 0.038622394 -0.065069154 0.7435924 -0.986263 1.3932174 -3.410932 -2.3506038 -0.23828617 0.83730537 -2.84102 0.6464324 -0.34147376 -2.274512 2.7799947 2.631127 4.2775216 0.26191786 1.1584194 -4.4705343 0.27588215 3.4897082 -6.346174 1.8194728 -2.526045 -0.9056076 -3.7306416 -3.5719314 1.7115637 -3.4516532 -0.25873673 2.234016 1.2668178 1.6729403 0.9710565 0.95076406 -0.47680584 0.70814323 7.005283 6.8588195 -2.4599257 2.5707445 2.5508404 -0.844995 -2.2529035 -4.497863 -5.2474403 -3.5963328 3.9932644 4.056959 -4.3513246 2.8765185 0.7994444 4.2759295 -0.9801198 3.916606 -0.05690676 4.2922816 -2.6579478 0.1571767 -2.0678864 1.3085556 -0.036550034 2.3439112 2.3864417	7-hydroxytryptophan is a hydroxytryptophan substituted by a hydroxy group at position 7 on the indole ring. It has a role as a human urinary metabolite.
70698375	-6.730061 13.215205 6.446798 -4.360908 -3.604697 -35.17071 3.5686772 -1.118551 17.86435 9.08193 3.1262655 -8.770773 -14.682554 6.0116134 6.8260036 -2.6365817 10.201656 -15.539032 -39.6593 20.787561 -11.198248 -31.030882 -21.33527 -10.685506 -12.303345 4.311432 8.844975 13.033125 1.7764521 -13.790412 6.0685897 -8.402814 3.3167624 17.46923 26.9156 4.160401 -10.129635 19.135515 2.8527079 1.8892487 -18.301819 10.196165 0.6484304 0.32316685 -7.5679946 -0.4173436 -1.8434602 14.524527 -6.351422 35.696033 15.855988 -5.1343703 18.096527 6.8924966 24.852022 1.5389297 -4.0338073 21.94529 -5.9676723 -6.0742188 11.682724 -14.12499 5.5646625 14.297689 -13.732897 0.1996066 13.019215 5.886088 -0.2201799 -10.966035 1.8637029 8.813846 -23.028801 4.711899 -1.6255811 -10.347995 -29.376432 17.90551 1.9836569 6.1508145 -20.24513 -14.677833 -10.05185 7.218694 12.665005 -8.555203 14.929383 6.12351 17.917433 -2.9806123 -1.863615 -0.29335988 -0.76080394 10.786928 -4.395996 -1.5113672 15.782822 3.2530572 -4.1057124 -7.362473 19.076479 -2.6250145 -25.589565 -4.757515 14.354678 3.91998 -7.9627156 3.633672 1.9037545 13.173777 -14.116588 7.3776813 2.4111001 -2.6666276 26.417797 -17.213089 -7.974731 12.507612 17.960276 15.325188 12.808813 7.0721984 -19.755402 -6.747333 15.558193 -30.92531 28.699183 19.02901 -20.548853 15.614877 1.100022 12.61117 -28.935946 31.084938 37.714497 3.859347 5.3769693 -5.479687 36.31577 23.609613 -13.252147 -2.2359684 5.047426 11.463998 38.29032 -20.95633 -13.176509 29.82247 -20.341265 2.3399491 9.681385 9.272998 -20.866634 8.841181 5.0433097 7.6914606 33.892006 19.770914 35.96906 -8.792636 -33.794197 -1.4102997 -18.037258 -2.3518698 8.409411 -6.1683397 47.79424 13.507654 -23.17304 1.6603745 13.152076 19.847843 17.078972 -4.0603037 -7.506383 0.28530717 31.52042 29.231596 -8.5287485 -6.55454 -16.73394 1.163222 -19.425064 5.1672325 3.423382 -2.9822183 2.0108829 -10.443079 9.468934 0.61249983 15.1723995 10.750198 6.9110622 8.157863 2.8373754 13.166448 8.625281 3.5117755 5.798546 3.3575215 -0.5527937 -1.0347171 10.215197 23.641113 9.327494 -2.39929 1.2360342 -0.70793295 1.0015929 12.987722 6.633841 -4.2948666 -11.317698 -4.8290133 -5.29338 15.197306 -7.093734 -2.0288448 11.384051 -7.407942 -1.6464609 3.2460263 -5.236947 19.743254 -12.9749775 -14.220954 -16.12167 11.248486 2.578824 13.260663 0.3338185 5.4937506 1.1457119 0.42887783 -0.3208968 1.2072022 15.411905 -0.41319603 -26.922825 -14.422281 -2.0406475 0.6660425 -0.99625534 -6.1347513 15.03955 1.2938478 1.2269537 -10.527993 -7.6282673 -2.104654 10.226979 6.679966 -10.080557 11.197761 8.399882 11.4207 2.9521713 -23.267742 -9.077931 6.1581416 -10.387056 -13.656326 3.8461418 -2.48133 3.3632293 -6.155048 12.636031 11.099486 21.03886 -8.215206 3.246603 1.8842221 0.38741618 4.005911 27.04706 24.199732 -5.5608034 -11.589815 11.31816 11.746088 -2.9194443 -0.2714001 6.346076 2.1065538 18.364988 -15.849641 -10.507074 -3.1343126 21.531635 4.5204926 15.274249 -15.785291 33.730633 -6.432894 4.6211247 -32.637177 -6.260267 -6.714148 17.178305 9.729813	Beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino tetrasaccharide comprised of a trisaccharide chain of N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the galactose residue of which is also linked (1->4) an N-acetyl-beta-L-galactosamine residue. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
6951467	-0.9606685 1.1224773 0.91875994 -2.3945458 2.0163884 -3.4273872 -2.9676964 2.3298526 -2.3307061 1.8488134 3.089502 -3.0309072 1.0501989 2.9411561 2.075816 -1.280519 0.09616036 1.1177887 -3.2619376 0.9013185 -3.0398524 -1.7251441 -1.1689076 -4.0340495 1.0736352 0.9726633 -0.1536587 2.8734367 -1.8926855 -1.0571661 -0.9400259 -2.0788743 0.56810904 0.72394884 -0.044042416 1.6518646 0.8148406 1.6673759 0.30705586 -0.25028384 -1.6347067 -1.9630629 0.8939389 -2.176803 -1.3564227 -0.677596 3.69136 -0.70250005 -0.49621913 3.1752892 3.3907952 0.26972845 1.8057026 1.4895722 -1.2446144 -0.8271637 -1.4430454 -2.31865 -1.7765176 0.13671252 -1.0772628 -0.85132134 0.022837348 1.0169135 0.720353 0.50678444 -1.093899 -0.8279696 0.010147139 1.0594246 0.40424785 1.2583786 -0.60987955 0.63030046 -1.2886963 -1.2323662 -2.0711462 3.2657309 1.9687978 3.2578654 0.51506984 -1.6955081 0.6949896 0.018945672 -0.6097282 -0.7418835 2.2441895 -0.37400413 3.5393028 0.05338632 0.20198674 -1.5428673 -0.25094095 -0.65235853 -0.5417014 -0.3426698 -0.22176784 0.73262876 -3.070891 -0.23801744 -0.2947743 -0.713987 -2.6382902 -1.7128023 1.7901585 0.7539633 1.0634822 -2.6571465 1.6726122 0.10061918 -1.8513367 -2.396841 -2.1400554 -0.037467867 3.6369686 -1.9587373 2.3118968 -1.0224655 1.0542823 2.527085 2.2326376 -0.05851328 -3.5949225 -1.2194214 3.5347435 -4.2059903 1.6949536 3.387362 0.66937107 0.12401125 2.626832 0.4764391 -2.4439735 -0.29494765 2.890969 1.8880143 -0.5299928 -1.5920205 2.7556868 1.6669586 -1.8642633 0.16234004 0.7669502 2.4176102 4.7640476 -3.4500134 0.25206587 1.1575115 -3.7502396 1.8652211 4.5972247 -1.3023721 -5.822178 -0.10410002 -1.3091861 1.3075252 2.6570795 0.8591056 1.3517722 -2.8385663 -1.418778 0.14501849 -1.057315 -2.1603823 3.4960966 -1.4169925 4.086476 1.3965634 -1.6279941 -0.25310218 0.5666074 0.95069945 2.3674316 -0.9234879 1.5279496 -2.1453407 3.0708218 -0.2512587 -3.4629765 -1.4042627 3.966433 0.17368881 -3.0272348 -1.1722305 2.5147655 -0.13855502 -2.481239 0.96968836 -0.04413622 1.5916644 3.8351533 1.1883525 -1.2814605 -0.6580131 -3.8968503 0.011510782 0.46954772 0.88675857 0.7773389 -0.22706556 -1.1702478 -3.8556483 1.1756883 1.2073421 -0.7854661 -0.8129517 -0.04706358 -0.3812972 2.3048213 1.8439739 -1.0560304 2.7579052 0.8186487 -0.9173229 0.81566554 -0.20349127 -2.064229 1.0438395 0.6733523 -2.1460235 0.8673542 -2.9645753 -2.7084248 -0.45966095 -3.753505 -0.1252418 1.9827061 -1.1890411 -1.2857213 -1.4037853 0.20639625 3.8182235 0.67066014 -0.873704 -0.70150423 -0.012489982 0.29868284 0.5174684 1.3475946 0.74917185 0.87651324 -1.1872436 -0.9512907 -0.24997796 0.7307515 -1.7105542 0.13528311 0.19455153 -2.3707476 1.9886811 1.1570977 2.8844888 1.0603485 0.33088937 -1.270166 -0.90983844 1.5325356 -3.8813264 0.31684306 -2.7156205 0.41847125 -1.2347646 -2.2615 1.0406654 -2.2533705 -0.48379079 -0.24980867 0.3081987 1.6412339 2.6885135 -0.15252595 -0.110813364 0.24256238 3.3194745 4.8884726 -1.8788147 1.556614 1.937672 -0.25274196 -0.14903873 -2.1463335 -4.02622 -3.3402772 1.9720678 3.7136211 -1.5738653 1.948849 -0.16003254 3.250076 0.39364016 1.6511301 0.7621279 2.536932 -1.1556071 0.87668425 -2.677681 0.7868102 -1.4266948 0.9524982 1.6912653	M-tyraminium is an ammonium ion that is the conjugate acid of m-tyramine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a m-tyramine.
11966170	4.777959 5.769784 -0.11148405 -2.5854855 -5.7936277 -8.768619 -4.4518256 -1.570556 4.5360203 9.819994 6.519334 -4.5817018 -3.4628086 8.948705 3.1261885 2.792049 11.728401 -3.4314427 -10.557517 6.8106723 -5.4291487 -12.246578 -10.081346 -0.31649482 -8.325621 2.4471397 1.1306186 13.30517 -0.31053996 -6.455881 0.3705722 0.47917828 -0.74508893 5.81149 10.763426 0.30242106 -2.8000398 6.730298 -6.0508394 1.2921944 -7.8917785 4.2752523 12.597049 -0.97981864 0.13048765 -1.4614468 2.1832397 -0.98994195 -4.285633 6.2989025 6.2177815 -6.078145 5.8795576 -1.8656818 4.234915 8.393067 -0.8821665 8.817741 -1.9560933 -0.3012251 8.0711 -6.463034 -3.8962848 11.865761 -4.8578897 -4.03847 2.5346787 4.2490554 0.94987637 -3.2756512 -4.245468 3.2607627 -6.0538626 0.34508365 5.920832 -5.172627 -2.4191682 8.995895 3.4242437 3.967172 -3.3918252 -3.5591526 -1.1848543 7.2385626 2.9176605 -7.221399 5.4936237 -2.9534607 11.4177885 -4.069585 4.8562894 -1.2270141 -3.5994995 3.132456 -2.6600378 5.704633 -0.19534841 1.181827 -5.309814 -2.734239 1.8418361 -8.731748 -9.745785 -0.37775624 7.1618695 3.6681538 -7.698539 -7.043086 -4.907151 8.363843 -8.594807 2.8550706 5.9788613 -0.7107821 9.939984 -6.584182 -1.2683841 -0.4068726 5.1007752 7.4573936 2.5065293 3.6738358 -5.681127 -2.4655397 8.34936 -10.676959 8.660564 5.1731563 -5.702807 9.719281 2.2505865 3.197407 -11.541719 4.0341835 11.751862 4.297562 5.782438 2.5001142 10.762713 8.423441 -6.545736 0.43183583 0.87674725 4.451702 2.768014 -7.474475 -7.6071563 6.1113157 -4.958112 1.6952889 -2.240899 -1.0704076 -7.099863 1.5959568 4.54594 0.46534187 8.465993 5.3830514 7.4101496 -3.784447 -7.894862 1.3947728 -7.6445117 -3.341989 -11.203786 -2.319559 11.817922 1.8104588 -8.257612 -2.7217765 1.1645958 4.9133964 2.6097543 0.4063889 -2.5307052 -1.7743976 2.7502875 10.296325 -1.9646049 3.5979135 -4.849541 4.798103 -10.2247715 0.24276337 5.4056005 -0.7042313 -2.8151498 0.3619855 1.4611285 1.5035626 7.970259 6.8871026 5.9424953 -5.1638656 2.751286 4.0290885 9.695637 -0.13064742 1.4555863 3.273845 3.3575346 -0.40879384 6.9707828 8.474098 6.63021 5.236322 3.8420262 -0.32320404 2.552235 7.519919 1.628972 -1.1396356 -6.3841352 -7.022856 3.2285998 2.7165103 0.19425598 -3.3335032 0.6366571 1.342553 4.271376 -4.1411376 -3.1625848 2.1761909 -0.39673355 -8.44712 -3.4049969 2.6649375 1.3700528 5.108687 0.43507755 -0.88538784 4.2900467 -1.3527697 0.5774184 3.6399791 3.6742144 0.24482931 -3.2154238 -9.729474 -4.7322607 -0.54027283 -4.803127 2.869554 -3.8501284 -2.476889 -1.5126345 5.375951 -1.5822681 -5.2321167 3.6330273 1.3943876 -3.8337698 2.9374251 1.0669807 6.8125377 4.3325996 -4.1249886 1.5844195 2.983417 -7.618042 0.1086258 -3.6737747 -0.3220601 -4.7010083 -5.4867945 3.3270586 -2.424603 5.065437 -3.990247 -0.71188474 0.46259516 -4.649748 7.7935333 8.419509 0.37673864 -3.167886 -2.627503 -2.435021 -5.381441 -9.08986 -3.4062152 -0.12001896 0.35858214 0.96182173 -8.876604 -10.859221 -0.6489211 10.365751 4.839064 3.150891 -3.7424853 14.249995 1.4376069 -3.9441936 -11.591454 2.3434803 -2.7108357 4.9686403 5.880141	11beta,17alpha,21-trihydroxypregnenolone is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a mouse metabolite. It derives from a pregnenolone.
6918670	0.67863584 6.150384 -1.856431 -3.6657689 -7.3338814 -8.031627 -6.7018137 -0.7032875 4.68547 8.780561 6.022342 -4.5809054 0.5895915 12.615924 3.8128314 -0.9546477 12.075697 -3.4230886 -15.943442 6.3891687 -1.1103686 -13.964445 -7.2770023 -2.2396703 -8.192927 -0.9181553 2.9158213 14.131898 -1.0580456 -7.3238316 0.540525 -2.5557985 -2.2248662 7.5018053 11.973397 1.3508657 -0.6559546 7.513001 -3.286382 -1.5691288 -3.5461137 4.8152666 8.273386 -5.7417793 -1.6299901 -6.516559 -0.42843637 -0.44822899 0.5751647 8.300945 10.263515 -7.1622624 6.4090443 -0.095491305 5.193824 5.5460744 -5.980371 3.2710235 -2.6850276 -1.5028173 4.91664 -5.303035 -4.3067617 13.498629 -4.37607 0.18514681 3.9451852 6.5640416 2.5936663 -2.3707142 -2.2196128 4.5335474 -10.537823 0.4492056 1.1379104 -3.7893913 -8.573958 10.374843 4.517582 7.8317347 -4.724617 -0.6221381 1.9784805 8.1022215 1.0837619 -5.888992 5.0332704 -4.782022 12.848261 -4.9087 0.12394228 1.7861323 0.41717416 2.566214 -3.760261 2.3525796 4.967596 4.3670807 -4.27322 -3.9661632 6.431435 -9.487353 -10.005104 -0.30871868 6.56325 4.207016 -1.945377 -8.050506 -3.8593493 6.3765326 -4.983686 3.227884 -0.61528164 -5.120024 7.972106 -6.227808 0.20361951 1.6834656 5.653843 7.4700913 2.7352254 1.3197494 -3.0635958 -2.1562037 6.263998 -13.664588 12.375271 2.3251214 -3.6734085 8.454018 4.9593887 2.4906437 -11.635956 6.8324842 13.836764 4.6785617 3.4778886 2.418507 12.893545 12.111004 -4.922698 0.11869356 -4.1841974 2.0648208 7.754105 -11.851696 -6.7324004 6.0345426 -8.823934 -0.7610025 -1.6478006 -1.307209 -13.306991 4.428725 3.741897 -1.2628094 7.9883103 7.079068 8.121483 -7.036285 -8.815975 4.796114 -3.1575713 -4.3605986 -4.575388 -0.722714 14.099932 6.425266 -12.844785 -2.5882685 2.9212892 9.820113 2.9688823 2.9625487 -5.215191 -4.0759945 4.3086567 9.8248415 -0.13811335 1.2849854 -3.1712635 3.0995798 -10.134657 -1.9585342 1.4361578 -4.5070863 -10.383329 3.9251401 3.1322784 1.7727103 6.6936803 6.350011 1.7983096 -2.175387 5.0587816 0.70559156 9.097432 -2.4555597 2.8747845 5.914557 1.2286898 -2.1124575 3.2159123 10.040123 1.5185733 0.9830139 5.6561685 -1.8122313 6.8285646 7.002181 1.5950485 1.5395466 -1.724585 -7.830183 0.4100733 2.7816029 -1.2785628 1.2963846 2.6846588 -0.14403637 0.98624796 -3.891201 -3.4671168 5.006569 -5.470713 -5.8652353 -2.3990514 2.0598397 1.9465065 3.2225263 3.7117374 4.758327 3.6623557 -4.656587 0.46657628 1.8546611 2.4352865 -2.8525093 -6.7888927 -8.16021 -5.045769 1.6107738 -4.29179 0.35134894 -2.0381231 -3.783388 -1.9664867 2.080748 -4.0575476 -6.495791 2.0215192 3.2234132 -5.0112796 1.9693257 1.8332775 4.1683884 3.0601692 -4.960511 1.939652 3.289368 -7.192617 -1.8038243 -5.508096 -3.1461222 -4.9963875 -1.8314147 2.4756007 0.675099 2.1379929 -2.9115813 0.6614007 -4.34346 -2.418976 7.7713985 4.455245 -1.9347615 -0.2717464 4.0150843 1.1424121 -2.8324327 -12.41455 -0.19395787 -1.8377427 3.1852255 1.6915593 -6.25208 -7.516014 0.81459963 7.7028966 5.884151 2.4545832 -1.3513589 13.511091 2.1770272 -3.9327593 -13.080803 5.519375 -1.2317312 1.7591288 8.118556	Ingenol mebutate is a tetracyclic diterpenoid ester obtained by formal condensation of the carboxy group of (2Z)-2-methylbut-2-enoic (angelic) acid with the 3-hydroxy group of ingenol. Used for the topical treatment of actinic keratosis. It has a role as an antineoplastic agent. It is a tetracyclic diterpenoid, a carboxylic ester and a cyclic terpene ketone. It derives from an angelic acid and an ingenol.
5311447	5.4830523 8.741067 -1.7388222 -7.719314 -2.860982 -9.58732 -5.680143 1.5752193 -5.8732357 3.832715 6.41191 -7.3560486 1.7077703 2.1971173 -0.88278574 -3.097043 3.707108 2.3221726 -4.411486 7.4482493 -6.3370957 -1.8804382 -5.130104 -7.462022 -5.1352386 0.30578792 1.2908019 7.640721 -3.9907453 -6.447668 0.3305952 -0.41343772 -0.6933659 7.8247223 5.3637156 2.4113076 0.7151196 3.299325 -0.6631156 4.478086 -5.817108 2.73604 5.8191266 0.0023905039 -7.398002 -1.2968165 4.1485124 -2.7794526 -2.976248 1.2586671 7.3014727 0.44064257 0.25549504 3.1652474 -0.18247114 1.4785074 2.0971029 -0.5124232 -4.8038745 -1.3493379 1.070144 -5.0373273 1.9693959 11.832851 -4.9261017 3.6066496 0.50973374 1.7603059 0.9606002 0.5525916 -2.0074637 6.299654 -8.07025 -1.6367072 -2.090973 -3.4038875 -6.794224 6.283496 4.0310063 9.026247 -4.5941467 -4.4715934 -0.97342753 8.897087 1.9605509 -5.8052897 1.8528421 0.59646827 12.771752 -2.7706387 -0.93162864 -2.7930286 -4.059862 5.528985 -2.6911438 4.9517093 -0.6061247 -1.91659 -5.419628 0.5593883 1.6640434 -5.000471 -6.4287763 -3.5549917 1.842528 0.43027586 -4.0173893 -6.911372 -4.1951036 9.794524 -3.7551174 -4.2747803 -5.739368 0.1650691 5.060088 -5.7438116 3.2633903 4.9626822 2.6957972 7.138452 2.914402 -0.562219 -5.1097336 -0.23309751 8.937977 -11.726817 12.126724 9.619979 1.7114462 4.181989 8.761801 0.882903 -11.806771 7.8330803 10.01193 -0.0036710575 -0.11644584 -0.8666885 8.738714 2.5233424 -3.8607385 0.3608881 2.402562 4.377921 10.540085 -10.745424 -4.8981423 8.04063 -5.7620854 3.7299728 4.001229 -2.440124 -5.633955 1.9435257 -1.0796038 -1.1534139 5.453072 4.6790247 7.285751 -7.2744913 -8.771863 -1.4451506 -9.179338 -3.6390426 -1.6530857 -7.1136427 16.5905 6.194967 -6.0520916 -1.7058396 -1.9699684 2.8637633 5.622189 3.0000076 0.30595985 -5.0060973 8.803961 9.174509 -11.8365965 -6.799938 7.5339456 0.8411329 -7.4035115 2.0248845 7.318186 2.5112572 -4.4817786 3.5893726 0.19614151 4.037893 12.351812 4.452206 3.02194 -6.420392 -2.6079419 -2.0582988 5.2191596 2.036807 1.3243488 0.6045031 0.23510379 -4.56288 2.945198 6.531098 1.1160107 0.7377409 5.632467 1.5803415 4.411306 7.4268107 2.02787 0.67920303 1.3683687 0.08446716 5.789942 4.859823 -6.1149254 -3.0095394 1.460643 0.64889246 5.0778613 -4.0434227 -6.1346235 -1.8139048 -11.649929 -1.0930715 -0.34539807 1.8084706 -5.057138 2.9307063 2.4395702 4.9115424 -2.6768687 -3.649011 3.3958056 4.893301 1.1557878 1.3907229 -1.2952296 -0.9679241 1.8909091 -4.3360887 -4.0005565 0.89623094 -3.201079 -4.962514 2.0778537 0.7363745 -7.499725 2.0130424 7.548266 5.8652267 2.1900153 -0.062399775 -2.976885 2.839937 6.622909 -4.818744 2.3724372 -5.013159 -2.5984316 -2.9721074 -6.777243 0.97235405 -1.7283416 -2.9352093 0.11003907 2.446272 6.842411 1.2341534 -1.2510233 -0.47753298 3.1339314 7.2279563 10.869226 -4.5387588 -0.27137214 1.1818973 -5.269558 -3.2670639 -7.734008 -4.1487737 -4.652958 5.122438 4.894323 -1.7742585 2.6223235 -1.3013053 3.61883 -1.592984 9.815347 -2.8053858 9.94144 -3.0060766 -1.1311097 -11.011343 -0.84686077 -1.4875302 3.5098543 4.7790866	Spirapril is a dipeptide, a dithioketal, an azaspiro compound, a dicarboxylic acid monoester, an ethyl ester, a tertiary carboxamide, a secondary amino compound and a pyrrolidinecarboxylic acid. It has a role as a prodrug, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It derives from a spiraprilat.
15118	1.5447073 2.7085488 -1.6263466 -0.910758 -0.43725288 -2.7598891 -3.1645753 0.765804 -1.7589755 0.9834525 3.0494819 -2.952382 0.9784126 5.4108133 2.0580251 0.7340366 2.9456575 0.80997914 -2.434409 2.667783 -2.8680806 -0.86210185 -1.3170705 -2.5735362 0.78880763 0.8332566 -0.8738464 4.965083 -0.6282103 -0.5023518 0.41950667 -0.5784544 1.7833083 1.9378893 0.9337137 0.48840708 1.0529932 0.8440133 -0.30099463 -0.64554995 -2.5069134 0.24293488 2.623992 -2.391127 0.8861232 -1.6733314 3.4481983 -2.4585621 -0.7907013 1.881517 1.744691 0.07527288 0.43121818 0.7007149 -1.1089189 1.8704455 -2.1023262 -0.7249905 -1.0439613 0.12274482 -1.2802162 -0.6706581 -1.6017821 0.3429468 0.9043314 0.026126947 -0.46245903 0.6922927 -0.96215767 0.5788826 1.0400444 1.6795615 1.2342082 -0.88549006 0.8471021 -2.3233447 -1.9571 4.355022 4.2207704 3.028654 0.302126 -1.8138162 -0.9756865 1.3316576 0.9196591 -2.0498433 0.13437724 -2.5443354 6.595256 -2.804949 0.7633546 -3.2860217 -2.3830833 0.21329676 -0.10374269 1.9827237 -1.368895 -0.23556751 -3.6066866 0.1584982 -0.039495412 -4.6559625 -3.5196004 -1.039855 2.8132274 0.64447516 -2.040211 -2.4805503 -0.20266211 0.8898278 -1.8479698 -1.2264154 0.70126927 -0.19272235 4.1043015 -2.4891586 1.2319486 -0.56222343 1.5233662 3.4733481 0.74896544 0.8602914 -2.0927734 -0.797838 4.682788 -3.4130833 2.3997195 2.946758 -0.43993354 2.2199829 1.8346263 1.4176931 -4.8420267 -0.30641773 4.1919794 2.4696853 0.38488904 -0.39677483 1.3219548 2.7766438 -1.7662152 -0.33597147 0.3837875 2.813606 1.630202 -2.0911052 -2.1721911 0.710644 -1.9065698 1.541301 1.6507721 -2.402011 -4.86304 0.7244196 -1.5303417 -0.32070395 2.1624982 -0.4792636 -0.22284533 -3.0366902 -0.5569161 -0.365316 -2.507921 -2.182874 0.54702723 -2.180045 2.9768174 1.4479612 0.105969965 -1.9304315 -2.0781572 -0.3646831 1.9565843 -0.61101127 0.12789106 -0.763102 -1.1335423 0.45534897 -2.2412624 1.725247 3.0997243 -0.08198348 -3.2720199 -0.34454536 2.5382836 -0.7804544 -1.6161678 0.5403727 -2.033671 1.613534 3.1070716 -0.27714416 1.5873842 -0.863785 -3.613377 -0.24793646 2.4399068 -0.7204484 -0.6256415 -0.42331222 3.1104198 -3.4559262 2.3973012 1.1213077 1.1931052 0.96427417 -0.07067735 -0.6107688 1.1917936 1.9768658 -0.49298263 1.9170115 0.19823673 0.13045907 2.7811542 0.3366493 -0.18323532 -0.43293637 -1.1265091 -0.7036648 2.7113492 -3.7004488 -2.6676645 -1.6012654 -2.2382722 -1.4016551 2.0217788 -1.5262306 -0.5257319 -1.7218429 1.1624438 2.1586676 2.0892074 -0.6190702 -0.9692353 1.2423329 -0.8714894 1.2325636 0.38927895 -1.5109794 -1.2583873 -3.8358667 -2.8639178 0.7454462 -1.68091 -0.90617895 2.2473092 0.7603771 -1.2505456 0.060678557 0.45895624 3.4906182 2.35779 0.36549753 -1.8803257 -0.021588467 2.1700094 -2.2977479 0.27958223 -2.7487965 -2.1585763 -0.24131183 -2.227512 1.5782773 -5.8081703 -2.1524732 -0.6838497 -0.32816023 1.4846067 2.6384485 0.75359344 -0.54562706 -0.51477075 5.41082 3.8628764 -2.9641397 1.0429062 1.0277355 -1.6886905 -2.0194027 -4.6256084 -4.0916166 -2.8515122 2.2217824 1.8525097 -3.5806346 0.44398987 -0.86193657 2.8748543 1.0627105 -0.00038187206 0.26997095 2.795644 -0.16172063 0.16790667 -3.2630103 1.2689337 -1.8756669 -0.045515776 2.4419188	Indan-5-ol is a member of the class of phenols that is indan which has been hydroxylated at position 5. It is a member of phenols and a member of indanes.
86289691	0.6252424 3.0866683 0.3285187 -4.5882707 -0.4740045 -8.088979 -0.6833819 3.3197455 0.9402359 2.6331255 1.6911108 -6.3201556 -3.1299 2.6632633 -0.06460389 -0.99837726 1.6922342 -0.65451574 -13.557547 4.045564 -6.1387143 -8.165224 -3.460037 -8.162974 -4.618312 4.4865403 0.62006396 8.626792 -2.102838 -4.7524014 1.5738537 -3.1182299 0.48429137 6.7992496 10.113551 3.4349158 -4.47149 10.034984 -2.5133376 3.6202977 -5.644769 -2.4889283 -0.052915007 -1.4708513 -6.4356217 -1.265003 -0.7826613 2.6150584 0.43058604 9.5785 5.5531497 -0.71822035 5.903315 2.4902182 6.547152 -2.5972092 0.48163566 2.7597208 -0.6557303 -1.8871546 -0.33599532 -7.659173 1.6708821 10.189124 -0.3411907 -0.5444164 1.8214027 2.112835 2.2761943 -4.6442885 -0.12393513 2.610193 -7.2965426 4.61484 -0.96269715 -2.62209 -6.4101562 7.173743 1.2377551 3.5655518 -8.309948 -3.2905874 -1.161248 5.0757346 3.4438756 -3.3521097 3.255473 1.8940208 9.35361 -4.420133 -0.48920596 2.7375114 2.7768097 0.60165685 -0.9569043 -0.5617797 1.8475382 -0.057753786 2.5161932 1.2685626 5.4409537 0.65162015 -6.125217 -1.9312 -0.5738717 4.543364 -2.1868405 -0.17376715 0.41874036 6.648813 -5.491276 2.5689828 -2.7549372 -0.8739637 4.9493046 -4.347357 -0.7688625 4.216357 5.633492 6.7402835 7.4423637 3.019239 -6.8711224 -1.3831881 2.7004292 -13.752685 9.3788805 7.8223534 -5.468261 3.8928063 5.969061 -2.428042 -8.079791 6.781099 9.7847805 0.014013261 3.7101698 2.0576472 12.199975 4.508663 -6.1536303 0.42412686 -0.21334654 4.340681 11.195607 -9.825592 -6.1438203 10.822171 -8.505675 1.6491688 4.0179486 1.0311007 -8.039939 2.9384465 -2.5264482 3.0910587 9.407691 8.503874 12.685295 -3.1583278 -11.940406 1.1243873 -5.7723184 -4.4127603 2.586769 -1.0011317 11.894957 8.7021675 -5.9820437 2.8167722 4.0695887 8.066586 1.0712413 0.6476412 -2.3297727 -1.5712882 11.285677 6.9839797 -7.763682 -7.1256227 -0.6784558 0.36903948 -6.3228946 1.8806226 5.187735 2.0250819 -1.6026118 -2.1815305 3.169264 5.3205857 4.9819617 8.985645 -0.20692316 -0.85868347 -0.03940255 2.656655 1.6799588 4.4045706 4.2169356 2.022659 -3.5137436 0.8432685 4.160333 7.067066 2.4272292 -3.7248259 0.2348234 -0.42522144 0.1305167 2.6251462 0.021979943 -1.5541592 -1.9896865 -6.068605 -0.67422545 2.1142066 -3.5179234 -1.5282383 4.944519 -3.1110513 -2.5170257 2.288963 -3.5626109 5.6122417 -10.694987 -1.5235107 -6.281527 2.3850203 -2.7508187 4.830173 1.3957075 1.5436418 -2.705949 -1.8068376 -0.30751905 0.6778114 9.667712 0.5733229 -5.870773 -2.2523897 -2.6812103 -1.2622203 0.3433129 -0.36414376 4.531251 1.6803606 1.1940874 -2.5989556 -3.7261188 0.20434257 5.804 0.3368593 -3.1924894 3.0036776 2.3918822 1.1359727 4.6782956 -7.699565 -4.552645 0.19449121 -2.5031385 -4.081645 -0.5735943 -1.4185693 3.0175874 -0.2654027 3.1668518 -3.5321658 6.4230547 -2.0293314 -2.9248328 -2.1053698 1.8769352 0.81602556 5.9446692 8.454626 -2.1624784 -4.531925 2.8797126 -1.3031731 -3.825651 -1.9550383 0.6853894 -0.4675395 5.6986876 -2.1742253 -2.7583477 -2.2248344 7.556296 3.0327756 5.1820354 -2.3089204 9.711347 -2.7037537 0.61952114 -10.955317 1.6922901 -1.6242723 4.2315073 4.5836487	Ascr#20 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (11R)-11-hydroxylauric acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an (11R)-11-hydroxylauric acid. It is a conjugate acid of an ascr#20(1-).
3013990	-1.7693824 3.5767164 -1.2157382 -3.2776392 2.6081305 -5.5166526 -4.67132 3.529046 -4.033945 1.766383 2.9493158 -3.2775877 1.4151839 1.1983678 1.99797 -1.7414942 1.5786042 0.59520566 -6.1077676 3.0452962 -4.0234494 -2.3323283 0.10430515 -4.792484 1.9632537 0.25654873 -0.6780783 4.01281 -2.2712178 -4.735112 -0.9995357 -2.1394448 2.2443414 2.620433 -0.78516054 3.4705212 1.0580114 2.6734123 0.6517458 2.2147858 -2.49997 1.8309791 1.621107 -2.4704325 -2.6459198 -1.4002072 5.000892 -1.8451421 -1.9721183 3.0251694 4.204196 0.8593592 2.2258554 1.839651 -1.6615074 -1.3879507 -1.0039073 -2.53155 -3.2897916 -0.8254267 -0.48007128 0.8588284 1.5826913 0.45435077 -2.1777842 2.297398 -0.04338781 0.5580626 -1.4613378 2.005963 0.4757791 3.0148993 -2.5434067 1.1025916 -2.4281757 -0.1889368 -2.7448108 3.1108284 3.4240859 5.689948 -0.12693326 -2.5085227 -0.37265489 0.9734624 -0.37945688 -1.115166 0.55665255 -0.96062607 5.205948 -1.2719388 -1.5234377 -4.0878215 -1.9802374 2.9488552 0.7149455 0.99781585 0.11591631 -0.75310946 -5.268175 1.060766 -2.4468076 -1.305599 -2.5773666 -1.3168594 1.5136434 -0.6208274 0.092000425 -4.684408 1.249225 2.0626729 -3.608192 -2.9947174 -3.3344269 -0.82911754 4.4878407 -2.882409 3.0136094 1.3944333 -0.0633793 4.570923 0.68042594 -1.6345011 -3.4146614 -1.113024 6.296746 -4.354083 3.6356668 5.598515 0.30592215 1.2015021 4.6721935 0.6773698 -4.357901 1.9104328 4.1396313 1.7908626 -3.6020355 -4.074454 1.7566472 3.4417765 -0.5783972 -0.89136475 0.35356477 3.188966 7.13805 -4.742785 -1.962463 2.50719 -5.5518036 1.2557008 7.6362367 -3.6788561 -6.564862 1.5784844 -2.1421719 -0.11901268 2.9612072 -0.3306677 1.2643855 -5.8005137 -1.594465 -1.822461 -4.20863 -2.4351075 4.03257 -2.9778197 7.165379 2.9303606 -2.7237747 -2.9526157 -0.9147329 -1.682214 4.1329455 -0.6919488 3.5143378 -3.6400094 4.0916605 0.5020517 -6.4023466 -1.8499118 6.987199 -0.65357155 -3.8048077 0.30955407 4.082875 2.241047 -5.002129 1.5261574 -2.4289856 0.95214677 7.246997 -1.6983646 -0.41853872 -2.3015177 -4.489576 -1.7263187 2.411776 1.5565794 -0.51091576 -2.0104523 -0.095036454 -8.121981 1.9715853 2.2276244 -0.47035116 1.0564991 1.2246839 -0.56757045 4.169715 3.019868 -0.7208128 5.201731 0.7493899 1.1646321 3.9854677 1.9951428 -3.7519972 1.3093193 -0.7175997 -1.3058784 2.5369334 -4.226588 -5.8668594 -2.1936228 -5.660008 1.2989818 3.636185 -1.0324266 -0.012310803 -1.63714 0.4263079 6.7217255 -0.45526546 -2.739015 -2.093647 1.3756763 -0.5924236 1.0024912 1.6267314 -0.95436245 0.97457224 -2.3534703 -2.2323442 -0.07443196 -0.4454291 -2.0920522 2.790096 -0.38738215 -3.8781917 2.5738838 2.5811274 4.7159133 3.1054935 -1.2517354 -3.9703975 0.13499159 3.867363 -2.7434318 1.0739074 -5.1179876 -1.0664532 -2.6833506 -3.0393577 2.9611542 -3.1529422 -1.0443865 -0.9840444 1.760641 1.6303514 2.3595808 0.7641671 -0.19982927 2.1147254 5.6657667 7.2370706 -3.1121924 1.2697203 3.625687 0.5600662 0.4476898 -5.3918753 -5.6501317 -1.9942764 4.7125635 3.1204693 -2.1928394 3.5266163 -0.50258946 3.472378 -1.8114996 3.6385734 -0.5731014 4.702376 -1.4226652 1.2043834 -4.096885 1.2592664 0.27830774 0.85654145 3.1844282	Glycine 2-naphthylamide is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of glycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a glycine derivative.
7896	-0.45748562 1.4369563 0.7118405 -1.7717768 -0.77778655 -1.2129387 -0.5416951 0.39705876 -0.90366215 1.0445402 0.88587165 -2.839009 -0.945997 0.9861718 -0.18476076 -0.48981097 -0.27592295 -0.93428254 -2.7496402 0.930281 -2.0727687 -2.0560727 -1.1357125 -2.2054818 -1.1318789 0.5601352 0.4675841 2.2238479 -0.8596275 -1.7659222 0.59078276 -1.0975589 -1.1175778 1.5370108 2.5654252 1.5037436 -1.1660615 1.8513505 -1.3854555 0.8874947 -0.78395164 -1.2175226 -0.23228246 -0.72010815 -1.778267 0.43955797 0.32215965 1.0202005 0.5547165 2.6372468 0.88315797 0.2934581 0.8503389 0.41175225 0.40453973 -0.3778234 1.3747398 0.46514744 -0.016586801 -1.5063097 -0.8245802 -2.3939505 1.816466 2.4577298 0.103390016 -0.13536876 1.2681897 -0.19723532 -0.4693296 -0.31206957 0.1877671 1.2634542 -1.6006938 0.49320492 -1.0646392 -0.4198603 -0.65615296 2.2503326 0.42805785 0.7297384 -1.3309485 -0.0939472 -0.26244366 0.80675435 0.82945216 -1.0771489 1.2155434 0.6282792 3.374982 -0.6669677 -0.71186006 -0.42949498 0.47447497 -0.44546375 0.11853963 1.0960802 -0.31635815 0.73888767 -0.26992646 0.8858323 1.0875595 0.27408874 -1.6491382 -0.9157537 -0.27987826 0.31317496 -0.82927513 1.8225837 -0.05891049 0.97074795 -1.6114422 -1.1899796 -1.6074128 -0.7711791 0.6053714 -0.91544425 -0.8462697 1.2860944 0.4111336 2.0347488 1.2848153 1.4030966 -1.7451873 0.58016574 -0.3409723 -1.6301299 2.0750055 2.274407 -1.6242051 0.42057484 2.2693973 -0.50505286 -1.9807029 0.73059255 1.5935762 -0.26283914 -0.25976372 0.5437215 3.8076017 0.26642942 -2.116595 0.27474242 -0.43459874 1.4125549 2.1139004 -2.9083297 -1.0388258 1.5174849 -1.473958 0.99814737 0.5201753 -0.71733826 -2.6201136 1.6090233 -0.037697278 0.2842647 1.6579937 1.995467 2.4019814 -0.55900896 -1.8588154 0.20179152 -0.70986843 -1.9193561 0.79818285 0.017189167 2.3212306 0.84766155 -0.53095317 0.9990571 0.22956476 2.4589324 0.18919149 -0.1957291 -1.234699 -0.58668786 2.4865355 2.3139012 -2.130159 -2.9155295 -0.28390422 -0.48959655 -1.7475892 0.6150283 1.1543925 0.5877882 0.06418605 0.6929317 0.9048747 1.3492384 0.90488917 2.6877763 -0.39091843 0.06798896 0.4440688 0.6792099 0.87248135 0.9395062 0.47164366 0.35523543 -0.26709783 0.22875978 1.1723156 1.9778684 0.6744993 -0.7715481 -0.12107116 -0.43005103 0.5020339 0.53575027 0.66121805 -0.21384412 -0.6046478 -1.0368878 -0.62246466 0.28929135 -1.0428443 0.6326948 1.4078565 -1.0381505 -0.73354685 0.40021646 -0.36455902 1.6238751 -2.8664932 -0.30500787 -1.0467641 1.2665776 -0.65376896 0.75867 0.5751693 0.64736974 -0.66128963 -0.7273762 0.94958234 -0.94852036 1.3635652 0.1576083 -1.0168105 -0.6256583 -0.73184836 0.21315329 0.7306645 -0.50153166 2.28423 0.5871796 -0.73018676 -0.47020006 -1.0855831 0.30564684 1.7429931 0.3492002 0.14953381 1.2752837 0.482511 -1.2280723 1.4333954 -1.0457815 -0.9061193 0.46818763 0.19446243 -1.1955787 -0.49495894 -0.032127917 1.1977599 1.060777 2.0721328 -0.36329326 1.6328315 -0.8137727 0.17746288 -0.8204262 -0.59938586 0.031028822 2.9518874 1.9308026 0.37667 -0.55035627 0.5456845 -0.65107954 -1.5643349 0.21145746 -0.1298838 0.38932472 2.6542158 -0.6358221 -1.0194868 0.13856879 1.881705 1.1358439 1.1325994 0.5439134 2.254229 -1.855503 -0.36724547 -3.2784057 -0.39027742 0.35600048 0.84860945 1.2312119	Butane-1,3-diol is a butanediol compound having two hydroxy groups in the 1- and 3-positions. It is a butanediol and a glycol. It derives from a hydride of a butane.
52937280	0.35750374 5.722671 -6.767252 -9.287074 -0.6334179 -9.954791 -4.4660826 6.1173205 0.7175244 -0.2003155 13.384523 -15.70689 6.052346 21.206615 11.279067 -0.22647819 13.216169 0.030033544 -21.857721 7.7305846 -2.9955769 -13.441155 4.8198576 -11.690429 6.095264 -3.3049695 3.3772655 17.246899 -5.964869 -5.359989 -0.4843982 -2.5941086 7.5550876 10.3851795 0.87120193 11.559055 2.760264 5.9003115 1.4195732 -1.2208369 -2.3122373 1.9985647 0.092532426 -16.865732 1.6667948 -0.83475196 15.007729 -6.3556767 5.4640436 15.1643305 10.249649 0.24695304 4.7145176 9.33652 -3.4755902 3.409795 -12.339646 -8.980903 -3.8195462 -2.2516038 -4.085659 -5.3672495 -1.7395558 1.4703077 -5.3050513 -1.4895713 1.3646326 7.7531366 -4.408289 9.303905 9.138021 -2.6651273 -4.714338 -2.6089535 -5.872734 -9.186348 -13.280959 14.138544 18.864883 16.267 2.4759493 -9.337748 -0.4161384 1.5750592 0.69702554 -4.176292 -1.9275098 -5.0193744 14.571237 -5.8792057 -5.427902 -6.569176 -0.35378727 2.6510386 2.857423 7.7752776 4.9372134 3.712414 -11.772125 0.8633876 2.7252092 -18.361023 -16.017649 -3.891675 7.0430074 0.29648513 -2.9389253 -6.9244657 3.728454 -6.038165 -7.1588717 -2.2872603 -5.158103 -1.9966755 10.5416155 -7.7915835 6.3494234 -1.753463 0.89440733 13.296118 7.169674 0.88506883 -9.648822 -7.0799985 12.623331 -11.590152 10.505351 5.856799 -7.4458714 5.17538 7.239293 2.2399933 -18.865694 -0.9246558 16.65909 9.800341 -3.9996104 -5.37107 12.611601 15.981175 -7.308624 -5.337403 -9.018384 7.4866166 17.117777 -14.987562 -4.3794417 2.6029415 -11.953027 2.5396645 12.738133 -4.709736 -29.731739 5.981298 -6.199445 3.0993993 12.580841 4.2956886 -3.4631522 -13.944536 -6.5238338 0.98185563 -3.1716292 -6.1551538 13.411907 -7.9699535 19.367157 11.641171 -4.971723 -8.734598 -2.67206 4.124035 13.123056 -2.7517014 0.7123631 -1.5372388 9.064219 4.1452794 -5.3877397 5.907559 10.773116 -5.299485 -14.882449 -5.6959844 4.7936063 -5.9710636 -13.637461 7.177954 -1.519941 5.9465523 9.599333 2.8057327 0.8069594 -0.61003 -14.149363 -2.250437 4.6997476 -7.742811 -1.3120649 -3.3807225 0.46426708 -14.98972 4.148071 5.5460196 -5.232642 -2.0002093 -0.056322888 -4.724533 11.707655 5.4471464 -2.4242904 13.143762 0.88502085 0.41334355 6.1888103 -0.8754804 -2.4094746 9.359341 1.6947263 -6.464282 2.845208 -9.296212 -11.871908 0.98903865 -13.865548 -3.1404483 12.4017315 -5.011518 3.5520053 -10.347114 11.73265 17.902697 1.3310531 -5.646332 -6.4721756 0.3744294 -5.185251 0.87889636 0.8723633 -5.425433 2.5383258 -7.705327 -8.156482 -1.2786193 2.962432 -4.535403 4.3157263 2.0993755 -3.0094817 4.444889 1.4051781 12.862247 4.7803555 0.8523098 -7.2245274 -2.9900951 4.560844 -9.68538 3.887361 -10.320839 1.0531069 -11.341756 -8.55449 5.076847 -12.711203 3.985391 2.231305 2.2756786 0.3523827 7.581977 7.4420824 -2.7670765 2.685998 18.210001 10.298197 -8.856145 7.550612 11.074237 4.358361 -2.0907073 -17.314894 -9.47744 -9.132074 9.72374 9.621831 -10.951593 6.878474 2.3759885 11.420668 0.2577999 2.0435033 0.72437173 10.452945 -5.155955 0.8907248 -10.657905 6.906232 -1.92681 4.066538 5.7087874	Phomalevone B is a member of the class of biphenyls that is 6,6'-dimethylbiphenyl-2,2',4,4'-tetrol which has been substituted by 3,6-dihydroxy-2-methylbenzoyl groups at positions 3 and 3'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial and antifungal activities. It has a role as an antibacterial agent, an antifungal agent and a fungal metabolite. It is a polyketide, a polyphenol and a member of biphenyls.
71588800	0.9158534 6.833945 -5.821608 -3.625853 0.5237601 -7.0105762 -10.189326 5.096037 0.6535504 2.4475164 6.219399 -8.32004 -3.343453 11.624559 -0.29539526 -1.4659876 8.708172 0.62088215 -13.205297 7.475425 -8.357229 -6.4632106 -5.2588844 -7.987022 -2.6436257 -2.1714103 1.8062726 8.619079 -0.7667106 -4.720619 1.7953186 -0.5924257 4.4634356 6.9510345 3.6251016 3.7440937 5.8186526 4.6109853 -4.147603 -1.6670058 -4.193611 1.8862114 4.057344 -4.5875354 -3.5302823 -2.589228 6.4116936 -5.0326858 0.3565609 2.4420283 8.136324 0.24242082 4.6066437 4.7441144 -3.091016 -0.38413703 -1.7967731 -6.1047974 -5.4125896 -2.2041624 2.3416417 -1.0187547 -0.708991 2.7741752 -2.0593076 1.0981543 3.0194218 3.8620715 0.01306814 3.5409422 -0.88771486 0.8019468 -2.6966052 -0.3937881 -2.895584 -4.3573136 -3.427146 9.360641 13.344282 7.4024243 -1.6283243 -7.8239126 0.7219264 3.8959773 1.3582993 -5.828349 2.1776829 0.17641482 14.091682 -7.382578 -5.2023993 -5.316169 -0.022054948 -0.36382687 -4.438352 3.7018452 1.4665587 -3.1613817 -5.8770866 2.1428862 0.722957 -7.0944095 -9.095811 -3.140998 7.40695 2.6865478 1.0307461 -2.7874641 -2.1674867 6.417759 -4.514888 -1.0883429 -1.048985 -1.7852914 9.340338 -8.173055 0.968979 2.7909613 4.449267 8.018732 5.4462714 -4.0700703 -7.789413 -1.6780019 7.260665 -8.161191 12.0662565 6.9621763 -1.6545415 5.193385 8.4338455 0.022604257 -14.503498 7.94223 14.985964 4.533177 3.444903 -3.7616882 5.1714025 10.1242695 0.20132315 -1.2441671 -0.5582079 6.4998484 9.911351 -7.832046 -5.8512864 9.31776 -7.5192914 0.074753165 7.6546307 -3.4371712 -10.686198 2.5490327 -3.7557797 -2.4997444 10.284112 3.222944 2.5215118 -7.659126 -6.612981 -3.520149 -9.114464 -2.6654572 3.7235801 -9.210242 15.687781 4.1829433 -6.5268006 -4.2506766 -1.3242778 -1.8342122 12.541158 -3.3360608 4.0194726 -4.637044 4.7493243 3.2656782 -3.71952 3.5498152 7.4652586 -0.3375966 -5.558328 -2.4947653 6.0503793 -2.0374718 -5.2579985 3.4077792 1.1326342 1.7316577 9.613013 -1.0493418 0.060240746 -1.7267288 -5.3261113 -1.2482601 1.9661852 -2.3808317 -1.27226 2.816056 2.1298294 -7.2772512 0.20950027 4.735558 -0.032380685 3.873291 1.873508 -4.374101 6.151116 3.876176 -0.1449806 5.947817 2.8880394 3.52559 6.89147 2.4846196 -1.5880957 0.80981666 -7.063218 -3.3525722 4.460025 -8.7907715 -9.261891 -2.5778036 -8.072599 -1.7223363 5.100813 -4.4967456 1.6434827 -4.7183585 1.1397285 8.1668625 2.3230584 -1.4130536 -2.700922 2.0963757 -1.7657546 3.6610193 2.2760139 -0.8722062 1.7969761 -9.536307 -9.3460455 3.9229016 1.344204 -3.408704 7.487221 3.986829 -7.433386 -0.15066516 7.363474 7.172588 7.3112946 0.12222263 -8.940262 0.32567337 6.605282 -9.501319 2.6161847 -7.894187 -2.8720822 -4.6133614 -5.698122 4.196269 -9.726322 -2.9986231 -1.148006 1.408944 1.77738 3.9448786 5.6694193 -1.4742227 2.9073496 8.80516 14.417042 -4.7998867 2.5722237 0.39442164 -4.0948677 -1.8613657 -10.914207 -5.076312 -6.1872244 7.6618915 3.991628 -6.071796 -1.1583049 -2.5062928 4.7433853 0.79527587 2.8972876 -1.8875467 12.953236 -4.4531813 2.9422755 -11.988851 3.3651528 2.513884 0.92003477 6.9872384	Dolutegravir(1-) is an organic anion that is the conjugate base of dolutegravir, obtained by deptotonation of the 7-hydroxy group. It is a conjugate base of a dolutegravir.
441476	-1.0630072 3.2164953 0.87974167 -0.1341962 -0.7894864 -10.048768 1.2394316 -0.44484442 5.295976 1.5142794 -1.446608 -2.6148548 -4.1749196 2.3668141 1.2962677 -0.3002383 2.1903086 -3.2082934 -9.37638 4.6043177 -2.5771697 -6.3774896 -3.943293 -2.7971702 -3.1914387 1.4727216 0.9239041 1.8697122 0.45332855 -1.797003 0.17386882 0.17170008 2.2876384 4.5587206 6.8939075 1.0690104 -1.8846736 3.2780309 1.7576253 1.2808886 -5.3282385 1.9488137 -0.71090066 0.39366835 -1.5369334 0.50806975 -0.2642209 2.3037438 -1.4591082 8.323641 2.7290766 -0.67050856 3.578304 0.51566315 6.117889 1.2465334 -2.0550084 3.8397684 -0.9912154 -0.6597859 2.2795396 -3.2981312 0.6412397 2.3103848 -3.675279 0.56433535 1.8819015 2.8629358 -0.91155547 -3.0272458 1.3472134 2.4859579 -4.0489388 0.93425626 0.12116751 -3.8202074 -6.7982373 4.4750834 0.15566914 1.6083281 -3.2298293 -4.460711 -2.2055318 1.8646723 2.2045143 -1.3759412 2.7923648 1.4437977 2.1939754 -0.98845357 -0.40451467 -1.072633 -1.1091981 2.2309558 -0.5063255 -1.7826729 3.446761 1.3758057 -0.4448329 -2.2011936 3.3552284 -1.1691215 -5.8253384 -0.19795978 4.669628 1.5787115 -1.3061575 1.0936182 0.31081125 0.7954206 -3.1193826 2.0021596 2.0540216 -1.2257777 5.2319884 -4.747968 -1.0263424 3.106561 4.374453 3.609641 3.5189376 0.7057054 -4.492674 -2.8169415 2.0552702 -6.731817 6.503674 3.7953207 -6.213199 3.1157491 -0.24662022 2.2092624 -4.6083856 5.6850877 9.669783 1.786347 2.4070652 -0.970469 7.302448 5.311443 -2.7732182 -0.2692155 2.115479 1.6495303 8.924765 -3.2925205 -4.00237 5.6221023 -4.7090993 1.0004041 4.02615 0.71269894 -3.5795288 0.9945107 0.5066853 2.4936295 8.305754 2.5774071 7.2201867 -2.5710151 -7.9764977 0.95357734 -2.7704709 -0.38315716 1.5534354 -1.8085061 12.802587 3.3006253 -4.524812 -0.9749923 3.2599564 4.565302 3.6559372 -0.25353932 -1.0597076 0.9905969 5.315937 5.1524587 -1.6934311 0.4714962 -3.888494 0.10899727 -5.8475924 -0.2468894 0.6355615 -1.5137832 1.2103333 -3.776814 0.9930877 -0.7065755 4.1335583 2.2095332 1.9233067 2.6103518 -0.1038513 3.0756536 2.0287678 1.1800215 0.66158277 -0.15805717 -0.18512458 -0.10876045 2.232351 5.5771613 1.3792077 0.12564373 0.16618694 0.7670349 0.9960101 3.5155096 1.2699567 -0.024971362 -3.061569 -0.85811746 -0.5649245 3.1641762 -1.5253497 -0.3892123 2.308565 -2.7495522 -1.1451588 -1.4511673 -1.2686567 4.277018 -1.587541 -4.5479875 -3.4917417 1.3427047 1.6420612 0.8839548 0.79912055 1.737294 0.6791977 1.6644859 -1.4206456 0.6730898 4.1328526 -0.14555 -4.8958955 -2.362704 -2.5619369 -1.3764554 -2.2537148 0.81614625 2.944107 0.13760936 0.9989861 -2.2176673 -1.5656035 -1.8215852 2.3933163 1.4122529 -3.7407694 3.1842623 3.2079093 4.126965 0.85681915 -6.07256 -2.1487818 2.074373 -3.372425 -2.1727104 0.89178157 0.8443026 -0.38475707 -1.1392558 3.6851835 1.2612062 3.718799 -0.13430427 -0.025341138 0.7661066 0.8074668 1.2460564 5.8312445 6.0064783 -0.6689105 -2.6097806 1.780366 2.5031836 -0.16610207 -1.3122464 1.80528 -0.6253168 3.6007948 -3.7606266 -2.480148 -1.7859377 4.921202 2.0255232 2.3812652 -3.6640143 7.087418 -0.9518285 0.2566803 -6.538044 -0.29469177 -2.6154625 4.025503 1.5929258	Beta-D-galacturonic acid is a D-galactopyranuronic acid with a beta-configuration at the anomeric center. It is a conjugate acid of a beta-D-galacturonate.
5281107	9.5010195 13.017592 -3.4478755 -3.4983125 -7.9170265 -7.0010676 -8.4208 -1.2160857 -4.5358486 9.726068 8.822382 -9.249376 0.57729477 16.64528 2.6019373 0.22099702 11.366336 -1.6698027 -11.497086 7.586575 -9.485938 -6.535903 -8.418037 -5.371402 -11.715067 2.4566529 3.3276215 19.154737 -0.3343384 -4.6808085 1.9844029 0.16598101 -3.8680677 8.230087 18.338282 0.29172772 -0.113624945 0.6425695 -5.9408164 0.42803746 -3.7031333 -2.0523157 10.32569 -0.7365148 -4.8009505 -3.780883 3.5124738 -2.091115 -1.8512253 3.843327 9.866322 -1.8424929 4.509506 1.3540626 1.5364089 5.141193 0.6045972 5.615287 0.30260727 -2.384644 3.6272547 -8.352499 -4.193516 13.001308 -1.8841674 -0.15415454 3.9263613 6.3232265 2.0368304 -8.715332 -0.39571428 5.657311 -7.562158 -4.24357 3.1430986 -4.334641 -7.3440447 14.97001 6.2121286 6.4426694 -3.9407644 -0.38509092 -0.035513073 11.930339 2.8708746 -7.116631 0.77094007 -7.2699127 17.334265 -8.696634 3.1121423 -3.6708322 -2.3286395 1.5923154 -4.909465 6.08462 -1.9442482 2.528001 -6.119201 -0.8506788 4.65019 -10.078779 -8.72682 1.092459 5.8794665 4.795033 -9.368667 -1.8931081 -3.3571677 6.827302 -8.936585 0.17052487 -1.1478901 -3.4005356 4.4376698 -6.657529 -5.034012 0.77477825 8.824875 10.99558 5.309014 2.5500264 -1.8357581 -0.42937195 7.735393 -13.622583 12.709932 6.398774 -5.713113 5.9846983 6.0318894 -1.2055266 -11.795964 0.3298787 10.089695 -0.27306607 4.2761483 3.396901 9.087585 7.0833917 -4.900302 0.25338927 2.521891 7.6025925 3.6649005 -6.3749194 -7.6262317 7.1462975 -5.511569 -2.3904161 -5.015029 -4.769064 -11.670206 6.507952 5.2992477 -7.2761073 1.1256112 6.4647164 6.590402 -6.2488627 -4.921687 5.7064114 -3.2844296 -6.113371 -8.862498 -0.2561277 9.117879 3.752581 -1.5381179 -2.2797008 -5.373605 8.442177 -0.4150805 1.9260209 -3.58308 -2.6494472 0.5703292 7.2977223 -2.3427932 1.9438405 -0.22840331 5.0286674 -7.523142 -1.2434266 5.446535 -0.85987765 -5.1584816 -1.3473086 3.3440447 4.741036 8.367921 9.384122 5.9857388 -7.954037 2.3897743 3.1807075 8.379148 -1.0354738 4.9137645 5.9461837 7.6339407 1.5983422 5.3495727 5.874135 3.855529 3.1659343 2.8606944 -6.4386244 4.765413 1.4446279 3.1643977 -1.0509199 -3.0431786 -4.6161184 1.581209 3.1683292 3.427791 -6.225073 0.11508686 0.16061471 3.8050506 -4.599868 -2.345996 0.67699766 -4.5324244 -5.1078463 -6.27882 -1.3830957 -2.3015327 7.3233747 2.4289505 0.7846724 7.986735 -1.6885879 5.5334997 -0.37871692 3.4515953 -1.1073598 -2.1474843 -11.700455 -8.777588 -4.4443665 -3.4248865 -0.41711304 -4.2671824 4.00137 -2.271799 2.352575 -3.8678992 -3.2578857 4.915954 3.9755888 -0.8535854 4.3843307 3.065935 4.611551 7.882644 -3.1479814 -2.8960788 0.7769942 -5.237782 1.7378366 -7.346216 -0.71570444 -7.9159327 0.08514258 6.40104 -0.9521414 5.6178703 1.3160657 -2.9256785 -3.8198655 -4.556234 7.723816 4.159123 0.40177575 1.8228362 3.5825078 -0.23443824 -8.731257 -13.773518 0.8926048 -2.224962 3.7914934 2.2482939 -4.6750503 -12.502146 -3.0679786 10.000818 6.147589 1.2860838 0.45847207 11.473314 -0.37492585 -3.3379788 -11.239351 1.0068573 -2.9554071 -1.2746016 3.935452	Doxercalciferol is a hydroxy seco-steroid and synthetic vitamin D2 analogue that undergoes metabolic activation in vivo to form 1alpha,25-dihydroxyvitamin D2 (1alpha,25-(OH)2D2), a naturally occurring, biologically active form of vitamin D2. It is used to treat secondary hyperparathyroidism, a condition in which the body produces excess parathyroid hormone (PTH; a natural substance needed to control the amount of calcium in the blood) in certain people with chronic kidney disease. It has a role as a provitamin, a bone density conservation agent and a prohormone. It is a vitamin D and a hydroxy seco-steroid.
5462328	2.727509 5.6033225 -2.2665508 -1.2390585 -4.994191 -9.632232 -8.391661 -0.057982557 2.7920756 5.630336 4.360585 -3.7426767 0.02394953 9.602353 4.606495 -0.768588 7.7067633 -0.6051407 -8.612319 5.039807 -2.0998898 -5.9182897 -6.1685157 -2.757778 -3.7123892 -1.9129839 0.070847236 12.05678 -1.6622696 -4.099151 2.0517137 -3.7385087 1.8340164 5.1753473 6.275339 -0.55489147 2.24804 5.44282 -0.6059705 -1.9329181 -2.8563428 6.1947546 6.039863 -6.1028957 1.7055154 -6.2231855 3.8698354 -4.4347258 0.8726642 4.466621 7.6991615 -5.4303503 4.992871 0.8632331 2.171775 2.7076101 -4.493112 -0.17911685 -4.164846 -1.3315667 3.2371814 -3.359209 -4.3610916 8.946814 -3.2983878 0.14253528 0.9854447 1.8502378 1.4845313 0.24599603 -0.40141058 3.8029094 -4.969076 -0.037854582 1.49385 -2.6286018 -6.652745 9.696389 6.143258 8.133709 -2.897262 -2.0990696 -0.23583074 4.780573 1.6759839 -6.9384627 2.199665 -4.3581533 10.877796 -4.3288126 -0.34893894 -1.7458382 -1.1614941 2.2171717 -2.918275 3.1726682 0.38535982 1.5121528 -3.5217223 -3.3353434 1.6671724 -8.394811 -8.900144 -0.6182587 3.535177 3.8336139 0.32592618 -9.4266205 -2.139722 3.2689986 -0.8268042 -0.8643769 -1.5694494 -1.7248185 11.556684 -5.054221 1.4418544 3.0518506 5.726277 5.6886735 1.1308886 0.06874484 -1.7618096 -0.69415355 7.8601313 -12.082862 11.390001 5.3307037 -3.194839 7.893467 4.5695825 3.145345 -11.885473 6.504734 12.413253 4.359899 0.95877796 1.717907 5.526297 9.382464 -3.476188 -1.9500753 -1.4273288 2.8112302 7.094993 -7.273089 -3.3867435 4.176335 -5.9372396 1.9065865 1.9450598 -2.2250702 -11.650842 2.204532 1.3640704 0.13069727 5.6988697 2.9137678 5.7405686 -4.971809 -9.010031 1.002005 -5.00107 -5.1005034 -0.9093509 -3.4904318 11.600488 7.7105403 -9.426902 -2.953928 1.2881958 6.619812 4.6286764 2.6213965 -0.83765185 -1.9190716 1.5012888 7.9042373 -4.35018 1.2602985 2.6726153 1.2171578 -8.090329 -2.2522333 3.593494 -3.9745092 -7.292235 3.3909256 -0.6039941 2.9727144 6.5951614 1.1878365 1.4598719 0.48934507 -0.5018924 -0.0656046 7.1066556 -1.3464539 1.2962909 4.8516293 3.101599 -5.7336116 3.3940659 6.3390884 3.6781979 2.4570627 4.3133597 -1.810886 3.8361819 5.73926 -0.87670803 0.39346737 -1.1458687 -4.073623 1.6670089 3.5782447 -0.40604028 -0.92776847 0.565295 -0.9460976 4.3561773 -6.519681 -5.3572373 -0.44312772 -4.624215 -4.680874 -0.55051494 -1.1032882 2.0794263 1.9361489 5.9637756 5.1964965 3.2590718 -2.1678941 0.8226782 2.9818237 1.8642702 0.6480672 -5.2806854 -3.8727949 -2.2348917 -4.0375476 -5.705828 0.65644133 -2.105851 -3.4424093 0.7592137 2.2621725 -5.912564 -4.204087 2.847581 5.975548 1.5042491 0.59874195 -0.5001644 2.5869718 2.7215226 -5.6487064 1.6419439 -1.5764446 -3.941602 -1.3314642 -3.592509 -1.9738294 -8.53171 -1.374413 -1.9919492 0.10829611 3.3847034 2.5473845 1.9590843 -4.886506 -1.2413399 9.746902 7.5890617 -4.4456058 0.4829263 1.9568968 -2.981007 -1.8985466 -12.464333 -2.6654418 -5.8086658 4.252119 2.5513248 -6.278821 -1.4661312 -0.6271982 5.436769 2.0194805 2.9802213 -1.1539677 12.279592 -2.4483387 -0.7863773 -11.090161 1.4605685 -3.4044793 2.0313218 5.8073463	Heroin is a morphinane alkaloid that is morphine bearing two acetyl substituents on the O-3 and O-6 positions. As with other opioids, heroin is used as both an analgesic and a recreational drug. Frequent and regular administration is associated with tolerance and physical dependence, which may develop into addiction. Its use includes treatment for acute pain, such as in severe physical trauma, myocardial infarction, post-surgical pain, and chronic pain, including end-stage cancer and other terminal illnesses. It has a role as an opioid analgesic, a mu-opioid receptor agonist and a prodrug. It derives from a morphine.
46173483	8.188673 19.690176 6.840533 -8.751598 5.4081736 -24.754612 -4.1082635 16.89431 5.455313 13.452068 16.539087 -13.256554 -2.2089176 6.1648154 4.5098195 -12.558085 4.9834666 -0.8735266 -30.35499 11.705666 -22.527346 -19.12484 -19.517794 -17.111153 -16.55128 8.749112 5.127491 17.075846 -8.5022 -16.485312 -2.817011 -4.530045 2.981968 16.489288 18.571278 8.093085 3.9357715 20.21196 -0.14474611 7.7882156 -14.793108 -1.1421113 -2.8675163 -8.061875 -18.502996 1.9528294 7.9914646 -0.24963918 -5.17849 7.239315 23.560656 -1.2116538 14.616835 11.917561 19.458717 -5.2870574 3.8863418 -3.1550322 -9.682262 -11.420738 6.385302 -12.15474 8.642681 12.5991125 -3.1111984 -0.7188714 8.511756 1.2350584 6.3345013 1.296514 1.4486669 8.758607 -20.144833 6.3514237 -3.6325338 1.1888527 -18.883183 6.179921 5.619588 6.112511 -8.803749 -13.27548 -2.3478231 6.8326955 3.0321853 -2.3960629 11.967319 10.705449 14.667157 -7.9179993 -4.744115 0.87894243 5.8879414 3.7661395 -8.58129 0.81991637 15.73744 -2.012963 5.1841626 3.3709335 10.193591 8.168457 -11.135255 -2.4690964 -4.844031 -3.228264 0.7461355 -3.5132709 8.510594 21.825888 -18.572515 -4.46411 -12.7013855 -1.8316057 15.567831 0.5204805 -1.4876001 -0.9087393 13.9376135 13.184723 20.656906 -3.7731109 -25.528252 -1.3269391 11.141601 -23.694056 28.513527 16.602882 -1.1920536 20.349108 13.827942 -1.0474405 -17.415642 17.951815 24.509125 2.396351 8.570902 -0.7388936 28.635965 14.645334 -0.68468213 -6.189859 4.088855 18.136646 27.896685 -23.741434 -4.2562833 26.861378 -21.808352 3.2387455 15.073747 1.9033765 -23.650908 0.4915018 -5.4604745 4.8797083 19.30986 20.853127 23.35425 -10.280352 -16.022058 3.474033 -20.29989 -12.089382 9.713547 -13.922758 26.922083 12.339899 -19.493002 0.26899594 7.270346 12.256143 11.021482 -6.9337497 1.7021492 -7.550111 24.37479 10.704309 0.7984389 -7.7904015 3.5128512 -0.732656 -7.9053864 -2.283196 11.98335 0.4061808 -4.0410166 -1.9015172 3.6709518 1.3435712 15.999546 14.821504 1.8846458 -2.8721187 -9.777115 4.4028025 3.13071 -1.9746474 -2.9407496 -2.6721077 -11.651712 -11.131756 11.83616 19.211483 2.1732874 2.927288 3.5171852 -1.7233542 13.764967 14.100168 1.7590021 2.68097 -0.14611652 2.4785118 0.44506752 9.626579 -6.424147 5.923496 14.1246805 0.5349765 -2.1754017 -7.5168853 -10.316339 8.195987 -18.407658 -10.88338 -2.9793942 0.54580075 -0.72752935 -1.8783001 -2.0361419 13.134779 -7.2905126 -7.578001 2.5685043 2.1607974 20.283697 -5.3503857 -1.5016114 -3.792216 8.823256 -0.18811706 -2.0711539 -7.820315 13.657795 -2.2525508 3.7139606 -5.0699806 -3.802465 -0.7749427 15.581663 7.7192917 5.1793804 0.16342692 -2.7846205 8.267207 6.5300407 -19.763992 -5.0837116 -5.806753 0.27680743 -9.682805 -1.712327 -3.6972165 7.068216 -3.3909714 4.887506 3.1316767 10.977156 -7.505657 -1.4726269 7.3457427 17.13165 1.4699607 22.595568 5.7170234 0.024548575 -13.845643 -0.7152104 2.9391868 1.4507824 -7.007151 -9.308004 -1.1418477 14.84932 -8.599302 -0.12690613 -8.029985 8.656636 -4.9333787 20.018671 1.3720765 15.42044 -6.456288 4.1634355 -17.771599 -2.9240835 9.15464 8.179984 8.584617	Adipoyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of adipoyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of an adipoyl-CoA.
9550	-0.12403212 0.20320934 -0.1753679 0.5660752 -1.4445935 1.1011724 0.05399531 -0.27128208 -0.7960205 1.3574086 0.68117917 -0.3033679 1.4063431 -0.21952355 0.27390563 -0.67965156 0.4668641 -1.0509138 -1.0644826 1.0383558 -0.63520783 0.83323693 -1.0191761 -0.2911607 -1.1317712 -0.48846164 -1.0420263 0.47241747 -0.255274 -0.8989819 -0.70837474 -0.06618765 0.16289234 0.7496706 1.0480546 -1.131788 -0.2951358 0.710499 1.725599 -0.056252077 -0.07688684 -0.37788963 -0.11661206 0.3643181 -0.22333543 -0.5718855 0.34019893 -1.1918842 -1.411231 -0.55739856 1.3333025 -0.8357552 0.26157504 0.62015337 0.98384106 0.752432 -0.95911926 0.17049244 -0.32904127 -0.025578793 0.16947286 -0.18237606 -0.22060952 1.379796 0.06508589 1.4833022 -0.090859205 -0.19849245 0.7212538 0.06348466 -0.09714952 0.9996506 -0.9423185 -0.01589901 -0.5845427 -0.14917147 -1.0699284 0.3539008 0.2869796 1.1097195 -0.9006832 -0.09546988 -0.40662894 1.4875441 -0.21864752 -0.9247802 0.011099894 -0.19544348 1.0101657 0.41629788 -0.19719486 -0.08611241 -0.13822825 0.43420416 -0.4082142 -0.356023 0.9932962 -1.505069 0.07081706 0.2637914 1.3251839 0.15520522 -0.58324826 0.14306986 0.12236962 -0.07726687 0.99965984 -0.24475689 0.13082094 1.0115402 0.02247611 0.9797528 -0.111927114 0.10067657 -0.53833145 0.583454 -0.54387915 -1.3549799 0.57602197 0.08220698 -0.6521034 -0.16859409 -0.09031906 -0.38379845 -0.33189082 -0.42705318 -0.13813439 0.25143874 0.455247 0.16106397 0.018491164 -1.5709722 -0.54384613 0.22394481 -0.3799019 -0.92632824 0.33336514 -0.7229612 0.6613794 -0.68409264 -0.28982496 0.88116956 1.1432066 0.35649538 1.4142994 -0.6052487 -0.8576236 1.0772812 -0.6210576 0.20722461 -0.32992446 -0.13429481 -0.27397218 0.67647797 0.55130756 0.78078437 -0.35077456 1.3378428 -0.16313024 0.20595299 0.22633944 0.3250964 0.3864156 0.7828094 0.2464443 -0.6337806 1.463905 0.894065 -0.35923615 0.40216744 -0.6109532 -0.25671703 -0.28308657 -0.43412215 0.7758739 -0.24570413 1.2695574 -0.51632607 0.21653786 -0.82436764 0.14168327 0.32918137 0.22862689 -0.7421783 0.58743 0.26012933 -2.558213 -0.236785 0.96690977 0.19240783 1.3734518 1.2398947 -0.1333025 -0.030821294 -0.009629279 0.33363596 1.7688936 -0.1282647 1.3741847 0.29563418 -0.22050966 -0.6340638 1.3069563 0.89672375 -0.052160554 -1.0953907 0.20633934 -0.424757 0.511434 0.74479145 -0.91464734 1.3017769 0.40419483 -0.8640954 1.3646525 0.16532135 -0.956784 0.79064095 1.4959868 1.1981771 0.6653019 -0.7536299 0.7378248 0.29632378 -2.1963775 0.40942985 -0.28883693 -0.6982458 -0.04465829 1.160145 0.1268091 1.3404584 0.6762987 -0.0016188323 0.5438773 0.22966218 -0.72085714 0.577518 -0.4467355 -0.32652718 1.0922163 -1.4115973 -0.04667221 -0.39051357 -1.2294834 -0.69271505 0.6122966 -0.7684276 -1.5181372 0.18163024 -0.61540645 0.31543183 1.5592606 1.1599452 1.151492 0.94603 0.20978172 -1.7277304 0.08265568 -0.26038802 -0.16375323 0.513315 -0.832882 -1.4306904 -0.66571736 -0.90349376 0.1991411 0.031330258 0.84624815 0.08194901 -1.2893617 0.18103355 0.040798515 0.91939366 0.25866604 -1.4473839 0.78295535 1.9039092 0.6231308 -0.7290147 -0.9485597 -1.4433124 -1.9770305 0.5252029 1.1078882 -0.82648695 -1.0418823 0.5048712 -0.12629649 1.0598468 1.0299772 -0.34173405 0.75334716 -0.16290954 1.0899997 0.19533402 -0.14624643 0.46791923 0.54533625 0.0034903437	Diazomethane is the simplest diazo compound, in which a diazo group is attached to a methylene group. It has a role as an alkylating agent, an antineoplastic agent, a carcinogenic agent and a poison.
5283113	3.9312737 9.130991 -1.7031095 -4.741683 -4.1660266 -5.329936 -6.477435 1.2902409 -6.839915 5.778619 9.251412 -6.751235 4.110932 7.540927 1.9836104 -3.5792599 6.4470387 3.930094 -11.696459 4.7294903 -3.199985 -4.128823 -1.5993965 -8.218798 -5.33006 3.7460058 3.4204633 12.4656105 -4.5969615 -5.2734356 -0.8074955 -3.725794 -1.4003793 5.49751 10.850343 6.590448 0.9133645 6.128409 -1.2269554 3.7986133 0.12147401 -4.587732 0.55687046 -2.6325922 -6.718974 0.86012775 1.6966977 -0.58045566 -2.671745 3.0036452 6.7453012 3.762052 4.8017793 5.983208 0.85559285 -1.8642269 -2.2662067 0.20420867 0.1496666 -3.6646307 -0.017737329 -6.81073 -2.1279438 8.064373 1.4712412 0.75034213 3.083744 1.7620106 3.367786 -5.791194 4.632997 0.98884153 -4.060524 -0.84035724 0.14928144 0.48583865 -5.0634584 8.678369 6.0435967 3.9789073 -3.0340586 -1.8079667 1.8816301 7.6782103 1.9905406 -1.95182 -2.1071124 -1.7444726 10.948451 -7.666373 1.6379435 0.65094995 5.2673407 -2.020821 -1.9124805 2.6215336 -0.64396816 0.43175086 -1.521225 2.0339499 3.8124464 -4.0200257 -7.3032436 -3.2431617 -2.5163817 3.8388066 -2.5180392 0.30046856 2.0102446 4.795641 -4.5814404 -0.7701545 -9.279986 -4.891968 0.39582276 0.11400473 -4.8249207 4.568641 4.911623 9.34323 8.963185 0.32452044 0.51315093 0.35104525 8.099303 -13.900485 8.432442 10.049786 -4.7047205 7.64592 8.977279 -4.1165752 -6.5498276 0.36661017 9.474207 -2.0401452 3.0430982 0.76749635 10.921799 5.618187 -3.2723582 0.42869493 1.2340767 6.99434 5.936421 -11.7303915 -4.283013 5.536587 -6.166458 -0.8196881 -0.7713978 -3.5648966 -12.712025 3.0951927 -1.4829351 -1.0036839 1.8006011 7.350671 9.6149235 -4.3308053 -8.482703 6.3396673 -1.3977826 -5.1455655 5.8612947 -0.90124804 3.1246932 6.7487373 -2.1011102 2.6464567 -1.6224152 6.725928 0.808223 1.672595 -2.6655827 1.4541289 8.592768 3.5906677 -3.9608433 -2.2413063 2.6493294 0.47359082 -7.2181935 -0.9846323 6.024633 0.73546606 -5.256658 0.1959952 2.5613518 5.4073606 3.3473215 8.708165 2.677987 -2.9128432 1.5718775 4.565804 7.192135 1.7993861 3.886224 1.2135133 1.2365229 -0.6715499 2.5564516 1.3145818 2.4645858 -1.5215765 1.280788 -5.6316566 4.295336 -1.620687 -0.42166525 4.133424 5.9983697 -6.1437597 5.4494896 -2.3298392 0.17924047 -5.3738337 3.907767 -2.081854 -1.1127874 4.333102 -4.895384 4.724743 -11.9574175 2.0485256 -3.3007455 0.0030210838 -3.2328663 2.3752074 3.785615 1.056396 1.874325 -5.317891 2.7062466 -1.5649565 5.7792144 -2.8514352 -4.522248 -6.427882 -3.6612594 -4.0269485 -1.0036037 -2.9220474 0.6625165 2.1973784 -1.0061269 0.53557473 -3.424614 6.1777267 7.0174923 2.8567173 -0.71430105 2.3354256 1.0882186 -4.317569 10.109537 -2.444085 -5.111185 -4.938952 2.3265636 -5.584717 -5.555425 -2.0529027 -2.149107 2.5062618 6.375817 -2.2515383 5.872623 -1.6869416 -2.3411808 -1.1778686 0.6624484 5.049924 0.6505241 7.6573486 0.13365437 2.2964478 3.3535914 -5.701522 -9.450306 3.9027526 -2.677334 3.387422 6.268813 1.9911436 -0.92310053 -1.8918517 8.383581 5.662993 3.3073463 1.0039097 6.1362033 -1.4226727 1.4974031 -3.506418 2.6777892 1.0745827 1.1961951 3.509334	Prostaglandin B3 is a member of the class of prostaglandins A that is prosta-5,8(12),13,17-tetraen-1-oic acid carrying oxo and hydsroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S,17Z-stereoisomer). It has a role as a rat metabolite and a xenobiotic metabolite. It is a prostaglandins B and a secondary alcohol. It is a conjugate acid of a prostaglandin B3(1-).
11302220	3.611918 6.623589 -1.069955 -3.111121 -2.5131562 -6.8248196 -6.8656693 0.021999285 -1.1410557 3.553917 3.9316807 -2.0099616 0.30423242 5.500512 1.3835431 0.6009007 6.2306113 0.5909518 -6.532215 6.55194 -2.6469684 -1.2255199 -2.5550992 -4.380146 -2.8367286 -2.693894 -0.860884 8.688954 -1.2910272 -3.630474 0.13809498 -0.52784544 0.19700491 3.8733113 4.016121 -0.62554264 0.6559345 4.922971 -0.49462438 -0.22030169 -4.8585052 4.5016623 3.879395 -1.6332325 -0.69880414 -5.3382664 3.5699735 -2.3907654 -1.0259228 3.9926405 7.3235617 -3.750877 3.4340475 0.64885885 2.0176 0.1729178 -2.467186 -1.5472775 -4.779893 1.1397394 1.5550038 -2.2193735 -2.277578 7.882428 -1.9108903 1.3282139 -0.91558826 0.1774106 2.2868242 1.3153973 -3.0281181 4.711365 -4.4577084 1.5727906 0.30026644 -3.4039485 -7.914243 7.6632705 3.6884127 6.9832635 -1.8924284 -3.181723 -0.09372894 3.7151291 -1.1149459 -6.5671444 1.8684003 -3.806507 9.602387 -1.9481401 0.43882397 -3.0953085 -1.2450435 4.322097 -1.8821682 1.9053502 0.43975055 -1.2473986 -2.7079163 -3.9014485 0.12448688 -5.3859854 -6.979073 -2.6719525 4.1745806 2.671594 -2.4794374 -9.128313 -2.2428217 5.1881595 -2.2624924 -2.5570586 -0.29772654 1.0011494 7.2113986 -4.3389006 1.9578509 2.3513331 3.0760825 2.1847184 1.4109765 -0.60828215 -4.1922 -1.9774605 7.6062665 -9.904099 8.735654 2.6452544 0.04043237 3.8871262 5.168944 1.1270875 -8.761871 5.4997606 6.2808666 3.2051342 1.1418802 -1.0991275 1.5929996 6.297394 -3.5302455 0.6242126 -1.4692035 0.8223708 7.38729 -4.033381 -2.196474 4.508265 -4.762998 3.5859888 4.1286154 -1.6569262 -8.34424 1.410462 0.7337387 0.4533699 4.776508 1.8256247 4.9225626 -5.101346 -7.3330183 -0.8756677 -4.4424305 -2.1664402 -1.6040409 -3.8890696 11.648412 5.397277 -6.6192303 -1.7541213 0.7775518 1.3974841 3.6116278 2.59084 0.87986803 -2.0899603 2.9902463 5.571374 -4.092184 -0.19005507 3.6130018 2.4951859 -5.1152163 -1.2948799 2.6979856 -1.5338938 -5.7316384 1.1013904 0.8080199 1.8890698 5.8666396 1.9324647 1.5028138 -2.522789 -3.3117127 -0.9869052 5.8043656 0.7558334 0.5354659 3.4463348 0.6333163 -5.1980214 3.2894952 5.8492923 3.484579 3.0979512 2.8353143 1.8102667 3.2393692 7.3265166 -0.8516526 1.5855976 -0.97648954 -2.0849102 2.5757022 3.1121364 -1.8197839 -1.1776344 0.2636907 -1.4305761 4.155452 -5.58689 -3.4024363 -0.5135363 -4.892642 -3.1743631 0.64786196 -0.36128795 1.5454446 0.65690875 4.603478 4.821579 2.467541 -0.65572596 0.055946358 3.69302 0.22347881 1.4389077 -1.6324859 -1.4008398 -0.7309219 -3.6955993 -2.8807275 1.6225376 -4.185918 -4.203158 1.9995695 1.6421396 -4.7424216 -1.5863756 2.007887 3.888655 1.7187234 -2.1021848 -0.7988332 4.275359 2.560847 -6.2326975 1.6157305 -1.5233281 -3.207685 -0.2705568 -4.406338 -1.4567423 -5.0496607 -2.9856594 -3.3813488 -0.44043383 3.526594 2.909665 0.710473 -4.0645094 2.0852807 7.320456 8.642727 -5.0704427 0.30317232 -0.8623852 -2.313781 -2.7525253 -8.404597 -6.938936 -5.294127 3.9895673 1.4120777 -5.3282075 2.0322175 -3.512943 3.7227077 -1.1995828 2.58223 -0.59343594 10.105993 -1.9110641 0.99468565 -7.679854 0.99851954 -2.5778985 1.613282 6.279533	Cocaine hydrochloride is the hydrochloride salt of cocaine. It is a local anesthetic and vasoconstrictor and is clinically used for that purpose, particularly in the eye, ear, nose, and throat. It also has powerful central nervous system effects similar to the amphetamines and is a drug of abuse. It has a role as a local anaesthetic and a central nervous system stimulant. It contains a cocaine(1+).
46173358	9.189812 20.18335 7.14654 -8.774809 6.3235283 -24.058907 -5.735845 16.00174 3.719638 14.106186 19.59024 -13.923166 -0.07274105 7.2336264 5.8977857 -11.644402 5.764515 -0.008480772 -31.774633 11.820139 -21.213247 -18.060717 -17.585268 -17.853638 -17.533186 7.964327 4.872013 18.785757 -9.355798 -16.368763 -1.2680411 -3.0573447 1.618557 16.162329 21.020775 9.112059 4.0988603 19.50468 0.1058881 5.970017 -12.894044 -2.068082 -4.064603 -8.653465 -17.486565 2.130043 7.9379997 -0.54475826 -4.2051287 7.1256137 23.390636 -0.6483461 13.990545 10.938925 18.167046 -6.56206 2.7645428 -2.066262 -8.998667 -12.354501 5.5881534 -12.21646 8.696187 14.600612 -1.8450761 -0.022010036 7.7778797 1.1530097 6.300417 -0.020303816 1.228188 6.6113133 -20.496037 7.204938 -2.7398727 2.7322552 -19.263039 8.351185 6.907949 6.2033124 -9.280992 -10.613239 -1.3051748 9.081939 2.7300045 -2.598349 11.479661 8.212113 17.100164 -9.660191 -3.5340495 0.27986586 7.2360344 2.5784838 -8.260844 0.070797026 15.062414 -1.8777916 6.1526713 4.4054484 10.396825 8.80648 -10.970384 -1.2099146 -3.9352646 -1.7823861 1.4968159 -2.770848 8.184456 22.17823 -18.944862 -4.4653554 -13.706228 -3.8072927 15.461916 0.40058574 -4.315706 1.4824224 15.246461 14.078043 21.54001 -3.352218 -23.146067 -0.77759117 12.850478 -26.138464 29.23672 17.523216 -2.4150212 21.79006 13.972066 -1.8790693 -18.179213 18.85882 24.97477 1.4061832 8.943251 -0.5785728 27.65949 16.05788 -0.69066393 -5.8223615 4.046465 16.671618 27.279633 -24.658617 -5.116289 27.448835 -22.54361 2.1876147 13.772462 1.5022659 -23.189245 1.7854553 -5.4897256 4.4208155 16.807299 21.00759 24.1276 -11.180913 -14.962387 3.851585 -20.003616 -11.760813 11.238163 -11.95981 26.422493 13.553459 -19.140022 -0.031202435 7.3915944 14.250377 10.085038 -6.165395 0.85736895 -6.6630497 24.676258 10.113468 -0.043450236 -7.2088184 1.8226793 -0.27907962 -7.8631763 -3.0769906 12.298589 0.73411536 -3.6946023 -3.0334947 3.5617135 0.63047236 14.003845 14.597179 2.3439653 -2.9091525 -6.687432 5.290904 4.07322 -3.464566 -1.8724394 -0.99566674 -9.175913 -10.425931 11.225719 17.51755 2.2695153 2.9366562 3.163516 -3.488568 13.5669775 12.639307 0.72415364 3.097715 1.5896307 1.8540945 -0.036926 9.812533 -4.3301864 5.852187 13.506196 -0.549524 -2.9127138 -6.1262703 -10.332933 7.9878445 -18.621805 -9.2511425 -4.7431216 -0.89305717 0.4466011 -1.2226918 -1.3269697 13.545769 -5.642657 -7.649414 1.9180106 1.3848338 19.454674 -5.9483404 -2.9206257 -5.1920886 7.076415 -0.45259625 -0.66231525 -7.619504 12.6330185 0.17564611 3.3052833 -5.8166146 -4.0909557 1.2922063 14.627708 7.441349 5.8706274 0.26249036 -2.087993 7.0706067 6.654417 -19.631058 -5.6382284 -5.49073 -0.12268843 -8.577687 -3.8684647 -4.2607594 7.4502807 -3.1652124 6.79618 3.33241 11.229164 -6.5741057 -0.618819 5.0191107 14.574849 0.036493897 20.911957 6.6325417 -0.42549473 -12.399126 2.111027 2.9230974 1.1849688 -5.9271154 -9.953833 0.7421794 14.425386 -6.8358016 0.1447506 -8.581232 8.484502 -3.0035474 17.622484 1.4441656 14.920621 -6.56943 4.784202 -16.775845 -2.9166572 9.491844 5.906531 8.044536	Trans-oct-2-enoyl-CoA(4-) is a trans-2,3-didehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-oct-2-enoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-), a medium-chain fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a trans-oct-2-enoyl-CoA.
24779473	5.170572 7.976069 2.8541422 -7.921649 6.5306616 -8.038644 -2.7800808 8.313661 -5.186339 4.9260235 10.049667 -10.703017 1.3771001 0.15260693 -1.2831693 -6.652135 -3.3524559 6.4678607 -16.490868 0.8672322 -8.006012 -8.187377 -1.6934431 -14.570061 -7.354076 10.212914 -0.6921907 12.670345 -8.264244 -9.745363 0.37696755 -7.3120117 -2.8773005 7.4121413 10.392463 8.909485 -5.677068 21.486439 -2.9458249 8.154959 -5.3371797 -9.257573 -3.4244819 -4.948427 -14.800821 1.3497102 0.41281664 2.3975255 -0.24903849 5.5939436 12.1923275 2.4495246 9.55639 4.7279587 9.725378 -10.659623 2.4201674 -1.854394 -2.2094529 -6.46512 -0.95086575 -15.10431 4.4166493 16.123833 6.9454427 1.8502187 0.8678427 -3.8157432 6.4252396 -3.3157897 -0.88278633 -0.121049196 -7.8900523 9.099182 -1.6460695 2.738267 -6.51314 7.7773585 2.2826757 5.0986214 -8.370326 -2.432598 0.024823204 7.4398475 1.5852069 -1.1338958 8.362062 6.7709174 17.806456 -6.3565717 0.1436736 7.6639395 8.648763 -2.8493037 -2.0069964 1.205188 6.4707813 -1.0644189 8.801645 10.206112 8.678634 6.8637247 -5.353979 -1.156237 -14.440834 4.762345 2.135098 -2.0183434 6.2829885 15.055391 -8.694471 4.4402905 -13.2827 -1.7681328 6.482024 4.4055095 -2.8774533 4.320662 7.820646 10.757123 17.077564 3.5052967 -12.981143 -0.07936874 5.2512946 -25.01468 13.6974325 17.318163 2.0687993 11.512903 14.759598 -9.472994 -7.0447474 6.5565786 10.547882 -0.36969116 7.3910346 4.052931 20.01178 0.7059001 -9.443842 2.004154 -0.46152392 6.3274245 18.532707 -20.409952 -3.5454128 17.595465 -12.308775 2.2764325 7.0550714 0.8539361 -13.519487 2.7751727 -7.8265376 7.5626116 8.080878 16.673664 21.739918 -1.6801378 -12.763488 5.7121406 -10.44292 -10.443013 12.750128 -0.77047133 9.152423 13.586124 -7.5760736 10.881384 10.069186 15.61435 0.028811038 1.4091396 -3.3342614 -1.4616637 23.375973 7.3174214 -13.779168 -17.484894 1.5441567 3.1108596 -8.122126 -3.2107117 10.027279 5.847858 -4.6441827 2.8807197 5.547421 10.647567 6.517387 19.61301 -3.283017 -1.7576061 -0.93622285 0.6066074 1.0267167 9.380075 4.3893366 2.3362403 -11.427846 -2.798684 4.731371 5.083267 5.4816546 -6.999057 0.66032344 -0.17806624 2.078983 3.761603 -5.903897 -2.5330222 4.552142 -10.657425 -3.1861792 1.0262278 -7.99495 1.3054875 15.148135 -4.4253726 -4.7066402 7.3770566 -7.028064 5.016368 -23.537231 -1.3082566 -7.636196 0.43220085 -5.68078 8.430536 2.9367645 5.8958054 -7.0413804 -8.295945 3.3436465 0.44191554 16.466787 -0.64224344 -7.867895 0.22003253 -0.27403253 -2.3377047 5.7127676 -6.0343585 7.6090603 3.814135 1.9588478 -2.0325048 -2.7813537 9.059684 5.769915 2.4652467 1.0482587 1.6570745 1.0863484 -2.6963863 6.6956024 -11.156174 -8.521713 -6.1656976 4.5417385 -7.795443 -0.22528982 -8.440569 12.126659 -0.84572226 0.91226596 -9.215503 9.932613 -5.1922145 -6.896269 -2.7551293 4.885265 1.7084866 5.86114 16.024431 -4.914136 -9.487498 9.186809 -5.1577234 -3.251483 -4.2960176 -6.6103005 -2.3870609 12.147192 3.407316 4.6368036 -2.1808043 7.3752403 4.8482614 12.958152 4.63393 9.524709 -3.2638235 7.830248 -11.327479 1.3670576 3.535715 6.9227934 8.813792	1-icosanoyl-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as icosanoyl. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 20:0. It derives from an icosanoic acid.
54679753	-2.7919567 6.355118 0.4048294 -2.872385 1.2221742 -15.934035 -4.15694 3.3303375 4.449606 2.1326416 6.7999845 -10.403613 -3.6335886 14.077087 8.612733 -2.244205 7.522209 -2.473006 -21.544806 8.588313 -6.031878 -12.105992 -3.3386679 -8.133638 -1.2472566 0.28249195 -0.3036156 9.637254 -2.0576541 -4.829745 -0.30519575 -1.2267251 5.929964 6.718221 7.5644207 3.7356102 -1.483185 6.147116 2.5235627 -2.0979738 -5.93046 2.221534 -1.3843589 -7.0450826 1.1819673 -1.3346549 7.8727837 -0.70772153 1.8089343 14.700568 8.384335 -0.57351136 6.696214 4.358737 3.155888 2.3944807 -8.4191 -1.522183 -4.467371 -1.5571624 -2.0597694 -4.6793733 -1.8996769 2.110734 -3.520841 -0.602299 2.2249494 3.8862646 -3.4291143 1.4491843 3.7593818 0.5661994 -3.1096976 2.9581084 -2.2439358 -7.518481 -12.75592 15.003011 7.2041974 8.483166 -1.2981158 -8.146048 -1.9040792 0.63950247 1.8649313 -1.3817928 3.68072 -1.5095398 11.50176 -5.2285495 -1.1503664 -7.460448 -1.9962635 0.6572446 1.9123962 -1.4420015 4.1392198 2.548874 -5.9836335 -0.8858597 2.3210108 -7.397195 -12.945039 -1.9757928 9.590966 3.6337655 -0.42225325 -2.6798396 3.182755 -0.7155955 -7.3598843 0.1264995 0.17548835 -1.7047153 13.640674 -8.361745 -0.48715484 -0.31622618 6.971181 10.470907 8.155355 1.5931146 -11.081293 -4.6287227 10.449384 -13.741589 10.1278715 8.662852 -9.183997 4.864791 2.4109914 3.1254854 -11.688202 5.4118757 18.838896 8.004771 0.29247278 -6.133501 8.544967 12.804739 -6.796261 -2.007668 0.52861494 7.263365 19.201647 -8.182244 -5.01897 6.5586433 -11.71905 1.2295871 13.949494 -2.2628481 -18.173922 4.2390122 -3.9436936 4.6696973 12.796041 4.487509 6.530053 -9.93652 -8.385826 1.1695516 -4.937011 -4.046439 11.333496 -4.325403 22.836079 7.097741 -6.0164638 -5.2558537 2.4609857 6.02926 9.880395 -3.9937503 0.62043244 -0.8567777 8.909506 3.9081528 -5.048064 3.7371767 0.43663913 -1.3602211 -13.092712 -3.2924664 3.7996502 -3.440684 -4.5782466 -0.3440957 -0.055887714 0.49449143 8.877743 0.82538384 1.1159077 3.381154 -7.4236455 1.6835173 5.039683 -1.6360785 -1.5424881 -1.4402833 2.4334943 -9.638465 4.480818 8.212396 1.2645154 -0.86300313 -2.649847 -2.0319643 5.5322895 4.814423 -0.9481168 6.0988564 -3.0551472 -1.4158471 1.8914741 4.4366155 -1.9309167 4.6854186 0.79471385 -6.8644867 0.87134874 -9.842021 -5.7006707 0.8497343 -7.086538 -5.2838955 3.7293239 -2.353824 4.527469 -4.0113773 4.603033 10.066913 4.7195168 -0.9041783 -6.253597 -0.8006965 2.5918212 1.0025213 -4.72483 -5.6124883 -0.9344904 -7.859561 -6.2331066 -0.6469511 5.5112185 -1.2622771 3.8972607 -2.9261088 -4.0263796 0.90547025 2.936595 7.597933 0.710496 2.3840263 -0.5340453 2.6124384 3.0501277 -11.247529 -1.9996576 -5.6200147 -3.1354804 -7.6802235 -4.117328 5.2820373 -6.7298446 -2.0051508 2.0770276 2.4309196 4.550085 4.6608233 4.5582633 -1.9865806 -0.103993356 11.331418 16.478737 4.355877 4.424349 2.639707 4.5072002 0.9556698 -8.33758 -9.474442 -4.5133724 6.555911 9.35352 -8.24866 0.8573632 -2.4290662 12.58307 3.5600703 1.9752005 -0.7872637 14.348164 -2.2709997 4.298933 -9.844637 2.5497503 -3.7558045 5.6170964 5.2704983	Asphodelin A-4'-O-beta-glucoside is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of asphodelin A via a glycosidic linkage. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a beta-D-glucoside, a hydroxycoumarin and a polyphenol. It derives from an asphodelin A.
9543321	5.625909 18.05211 3.757212 -4.9857655 4.1623363 -22.951061 -1.7909862 14.512816 7.135417 13.360568 14.920222 -11.749992 -0.49686703 10.833594 6.437899 -7.5861874 11.871239 -1.7249451 -33.28636 14.403979 -19.030628 -17.198406 -17.945566 -15.510815 -17.3685 3.5697532 4.9258933 18.683178 -7.679326 -13.188765 0.22068281 1.9654864 4.9270725 17.759361 18.69468 8.383938 6.419459 15.9763155 0.17058793 2.5041084 -11.723956 3.3323307 -5.3826404 -9.324595 -17.043451 -0.05361274 9.799137 -1.0390458 -1.7335465 10.036946 19.58251 -1.2675549 12.087177 9.878564 18.23384 -1.0866513 2.7907753 -1.4090834 -8.079377 -13.369807 6.034613 -11.367468 12.320861 16.455608 -6.317579 -1.9356982 7.0019345 2.1820633 5.185165 5.2706475 -0.18542586 9.211343 -21.951838 10.213401 0.45985255 3.126224 -19.31844 7.8376775 6.505537 6.399781 -7.6495304 -7.676878 -0.60208315 9.126673 1.9625199 -3.4807627 12.612356 6.360244 15.559779 -9.99141 -5.6148715 -3.6935706 7.4697104 5.7500815 -5.815314 1.189705 15.588975 -0.71931326 6.4297886 2.7258384 9.552445 8.358352 -9.352908 -1.4090006 -0.11139698 -3.5020251 -0.80681944 0.84483355 7.5230603 22.46294 -18.423939 -6.730875 -12.481905 -4.2580256 11.716952 -2.5296524 -2.9245431 1.4838992 11.754685 12.471595 14.268623 -1.7393713 -23.02831 -0.8774473 9.298564 -20.29699 28.41836 13.897385 -3.883346 22.24741 11.490231 1.1145978 -18.429071 18.821905 25.244091 0.7315768 6.5977407 2.0438325 26.159735 16.977888 -3.5332701 -7.06974 4.6386642 16.158045 27.534807 -23.48389 -7.444538 25.325096 -23.943474 4.595792 15.508835 -1.4675651 -24.475592 5.706917 -7.06143 5.451335 17.66264 19.685946 22.863243 -12.481766 -12.069037 1.2670853 -23.019497 -9.469174 5.7026258 -10.130189 31.15661 12.682604 -15.7229395 -4.2473974 7.783161 11.97385 12.201955 -6.441617 2.2630556 -7.6624255 24.15616 11.022068 -1.327478 -1.2134168 3.1652424 -4.3699217 -5.984653 -0.967028 14.119363 0.31765568 -1.8934126 -3.7700775 1.6567962 -3.037402 15.207104 9.291849 4.746486 -5.830569 -2.2771914 8.609327 1.9415209 -6.5999475 -3.0344715 -1.6646732 -7.316615 -10.257355 12.153114 15.387654 0.080378324 5.0932527 1.6050881 -3.9117877 12.401856 13.039743 6.819253 5.386999 -1.1412787 6.0303016 1.5984416 13.670621 -5.5355763 10.324329 12.31989 0.7467957 -2.3659213 -10.447229 -7.5721216 7.585906 -15.457482 -11.438567 -4.690092 2.3749385 3.325684 -3.2220466 0.47715884 13.901349 -6.6731095 -4.4950557 -0.97133976 2.4883952 15.621383 -3.6737835 -2.483205 -6.3521094 6.667078 2.244978 -0.5576004 -5.890362 11.351093 -1.53156 1.7280134 -8.636915 -4.0146074 -2.0437136 13.186056 10.480255 6.976473 0.6612903 -4.2391605 8.271839 2.6094174 -20.150473 -3.5383742 -0.95835644 -3.9992948 -6.869161 -5.4721 -3.1464345 5.0669165 -4.401907 9.264071 4.0612364 8.670771 -5.9877195 1.2982801 5.4046197 12.911911 -2.251547 22.828466 2.4467146 -4.6649823 -11.438303 -1.1336786 2.8849754 0.06955339 -6.497084 -10.344162 1.236344 11.872307 -11.126925 -1.2193618 -6.609906 9.740771 -4.759094 15.254566 -4.722005 16.931337 -7.2987094 1.1677262 -18.50988 -3.44163 11.153699 6.5041537 5.92622	Pivaloyl-CoA is a short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pivalic acid. It has a role as a rat metabolite and a xenobiotic metabolite. It is a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It derives from a pivalic acid. It is a conjugate acid of a pivaloyl-CoA(4-).
45379389	0.6082161 4.428398 -0.65590155 -8.376222 -1.4238622 -8.350843 -2.011547 3.7410927 -5.049309 1.7250619 6.8237906 -8.269394 2.6845624 -3.5428834 -1.8562562 -4.9764357 -0.5380585 -2.3262465 -9.839157 4.445945 -6.089893 -6.003804 -2.41692 -7.2727985 -4.0242534 1.4164821 5.693536 5.735232 -4.681464 -7.2803993 0.35665745 -3.749536 -0.7815332 6.552638 5.4543877 4.6047397 -0.36195534 4.057287 0.7934534 7.774111 -2.2139895 -0.18399018 -3.0669172 -2.4517057 -8.213365 0.07144331 -0.56816804 1.1550869 -3.0692985 5.388902 6.1964602 2.6957073 -0.61516935 3.5274825 3.0203633 0.043267295 2.993816 1.7600751 -0.64332247 -3.9634957 -0.6117207 -3.1213496 6.2826715 5.0544415 -5.518604 4.660925 5.836531 3.9493816 0.6216982 -0.056738906 3.0494022 6.176772 -9.173599 -0.2966976 -4.9424443 -1.2411249 -6.007773 0.7449363 2.9265757 8.900717 -7.75156 -3.339805 -3.7173848 6.722692 5.5137196 -4.8285933 -3.0810473 2.793229 5.9242663 -0.5098938 -2.6014404 0.41593656 -0.9978454 5.2207227 -1.6061294 1.8196838 0.82430536 -1.685438 -4.8298917 2.6254385 4.7383003 0.3521192 -3.6507635 -2.975595 -0.1540812 -2.329923 -2.418777 -0.9523128 -1.5493718 3.8702579 -4.144914 -4.5516796 -7.304817 0.04118898 2.33928 -1.398329 1.8181009 6.0919437 1.066803 6.1992803 2.5184238 -1.4243846 -2.4169812 -0.6863141 1.9742023 -7.0392914 9.035731 8.729646 -2.0424268 1.631284 9.10335 -1.8865869 -6.7067976 6.3377485 4.65522 -2.655382 -2.6063037 -0.63580513 11.697744 1.326231 -0.14189951 -2.4871683 0.21660334 4.6360517 7.324226 -11.5420265 -3.695751 5.936026 -4.8165836 -0.8345112 0.72071457 -0.8624594 -4.6134768 3.4082391 0.5150225 -0.8953138 4.3334227 4.0794754 5.291301 -4.1573634 -7.436059 0.78380454 -1.2222679 -6.067682 3.0689652 -5.4446845 9.201963 5.2516565 -3.9705043 -1.6176288 -3.855588 6.6298056 2.3136826 1.4310764 -0.814412 -2.7772934 9.463336 6.9780426 -8.579449 -10.643352 5.4201646 -3.1556196 -5.9166284 2.491761 4.896393 2.889942 -4.0053153 0.7485203 2.181638 5.1225905 6.596384 6.6273646 3.321386 -4.2628446 -1.2536715 2.269597 5.4716177 2.2320678 3.0967536 -0.7366462 -4.340104 -2.5746548 1.3896966 4.4754257 -1.8912479 -3.162725 4.4697447 1.3382871 5.0074697 2.4258084 1.26858 0.78622586 1.129682 -1.7648988 3.0264747 2.275455 -4.7046037 -1.2902555 3.024883 1.4881935 0.17705923 4.1927752 -5.6437087 3.5717146 -8.613495 3.2120001 -2.856962 1.9838663 -6.168104 5.5136504 -0.1908533 4.417667 -6.75181 -3.8903697 2.4863377 1.0923206 4.114464 -2.3092701 -1.9664731 -1.685436 1.5392128 3.037424 0.643806 -1.7499179 2.121323 -2.3316953 -2.2782874 -0.6157262 -3.583326 2.614179 6.456138 3.03672 -1.5715255 3.8277595 -3.5794625 0.16679502 6.503702 -2.9464524 2.3540325 -0.78199726 1.7903992 -5.760591 -1.9726039 -1.0959768 1.4177176 3.0814154 5.756799 4.375768 5.1327453 -3.3515563 -2.4044418 -1.6246703 2.029578 4.0704207 3.651947 -1.302314 -0.14277257 2.0920897 -1.0121107 -1.1982017 -7.14282 1.5880406 -0.16111478 2.0555143 5.451407 0.22638379 0.47312286 1.7077827 3.2995412 -0.9665332 8.411594 -1.6831201 3.055517 -3.843317 -2.3687136 -6.2245984 1.2149836 1.2776635 3.2375746 3.7446666	Dapdiamide C is a member of the family of dapdiamides consisting of alanylleucine, in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group. It is a dapdiamide, an enamide, a primary carboxamide and a secondary carboxamide. It is a tautomer of a dapdiamide C zwitterion.
162955	3.9233253 5.7940435 -2.1110396 -1.3841089 -6.026299 -7.948145 -3.5084832 -1.5628152 3.0903027 9.086936 7.778818 -6.060408 -1.8592442 9.925046 2.4558759 1.7705796 11.1590185 -2.2844381 -10.2087 7.193304 -6.2557983 -10.917839 -10.203412 -0.07716869 -7.447813 2.5109534 -0.58034825 13.350095 0.2853939 -6.0998077 -0.6980469 0.2220223 -0.43628064 6.0632386 9.374916 0.7388031 -2.296343 6.390392 -4.691971 2.0696664 -7.0457563 3.3846118 10.350659 -2.3831866 -0.5644582 -1.771785 1.9229476 -2.0849268 -5.0089674 4.3883457 5.6953382 -5.2196264 3.8822014 -0.18446937 3.8059864 7.9420524 -1.195885 6.852468 -2.332744 0.26817134 6.5869107 -4.8808036 -3.6158214 9.990264 -4.2384562 -2.0252397 3.0356336 4.996264 1.5143746 -3.2446415 -3.911689 2.1706138 -6.628228 -0.32743907 6.453225 -5.131448 -2.1567545 8.670849 4.6671042 5.0143933 -2.642903 -3.7145646 -1.8400693 7.84899 2.192044 -7.1045747 4.7495723 -2.0557652 11.88638 -4.004283 4.552459 -0.65599096 -4.339841 2.8786664 -4.4342437 6.8617067 -0.25648588 0.29391536 -4.458985 -2.3659797 1.2834201 -8.913109 -9.271658 -0.47222835 6.1071405 2.5366142 -5.928077 -8.175932 -5.4704237 9.454309 -8.360737 2.5062037 4.086184 -0.4930009 8.682382 -4.913524 -0.8208646 -1.608098 4.4896455 6.8456354 2.058537 3.118875 -5.9963565 -3.1388223 8.056928 -10.668535 8.989306 5.311604 -3.5333579 10.11004 3.6315894 2.256047 -11.200571 2.6157408 10.493965 4.321504 5.8613358 2.9208672 10.352978 7.6601872 -6.490075 0.3507518 0.6827908 5.2889066 1.1747422 -5.996063 -7.320787 5.0448174 -3.7005875 0.16162613 -3.5912447 -1.4720588 -7.8465586 1.3692207 3.7063794 -0.47282654 7.4730797 3.8135676 5.8339 -3.3210194 -5.184821 1.9714204 -8.380282 -3.3135855 -10.25947 -3.160632 9.81347 1.5099622 -7.3778014 -2.9050248 0.42052466 3.4539275 2.3208017 0.57022625 -2.2872722 -3.1658685 2.6159601 8.706144 -2.2639248 3.4875188 -2.7406187 4.7712355 -9.675952 -0.3669656 5.9611344 -0.2070246 -4.61271 2.4700325 1.348281 1.4602537 9.235569 6.459916 6.2493134 -6.2069616 1.4907173 2.7229266 9.838067 -0.08649024 0.97320735 2.0648487 1.7116134 -0.85271543 6.635017 7.5535717 6.0151105 5.4453287 4.327089 -0.55777526 2.092947 6.911873 0.4588192 -0.3408151 -4.4688597 -5.8013167 5.020362 1.8552197 -0.7082646 -3.9979165 0.02448871 2.759923 4.679999 -4.366768 -3.7116702 1.7885259 -2.0582347 -7.791544 -1.7977679 1.905997 0.98473746 3.3630457 0.57285446 -0.40928268 3.5450091 -2.7789838 1.5730438 4.016519 3.394295 -0.39129227 -2.2817843 -8.750192 -4.152246 -1.191521 -5.6219044 3.2830145 -5.594248 -4.267285 0.007950948 4.9395723 -2.3646538 -4.315645 3.97792 1.4199486 -2.8890867 3.299417 -1.0079927 6.596261 4.1534796 -3.1885257 3.32282 2.3471596 -7.4768453 0.131566 -3.9207458 0.5954866 -5.1244407 -5.3713236 3.0387902 -1.8197865 4.79257 -3.2865064 -0.8763821 0.5060447 -2.8847795 8.366993 7.987014 -1.0402615 -2.6621766 -1.4128368 -3.6241362 -7.108863 -9.445471 -4.7942843 -1.4066596 0.89068115 0.95537984 -7.973077 -9.8008375 -0.28979674 8.548574 3.2836025 3.037983 -3.998325 12.556052 1.1792089 -3.895277 -10.409536 2.499946 -2.2645187 3.639592 5.7081466	Tixocortol is a steroid sulfide in which the sulfanyl group is at C-21 of a polyoxygenated derivative of pregn-4-ene. It has a role as a glucocorticoid receptor agonist. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a steroid sulfide, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
86290185	16.222172 31.636026 11.30879 -25.160027 2.00371 -23.644825 -17.445145 18.147 -22.172882 21.080564 38.09018 -24.026367 12.625884 -5.1008387 -0.45556837 -16.280375 8.190384 26.197746 -42.443916 3.5532804 -15.50091 -10.307311 1.1527307 -41.962784 -19.36055 22.579012 2.8036115 41.179447 -24.2681 -25.607494 1.3340778 -20.637548 -12.765851 21.034594 41.751244 24.903824 -9.186301 47.2073 -5.6954613 21.710543 -4.3038974 -31.436985 -7.7975335 -16.542454 -38.483395 6.408728 -2.6132755 11.439723 -8.440479 18.27327 36.098316 17.631971 27.534271 21.985258 19.736586 -28.70097 0.29109332 -2.7000601 -4.5186667 -16.890173 -1.8803786 -40.76801 2.7385006 50.217518 17.400826 4.6588583 6.798495 -7.8424954 24.79453 -17.746767 6.3652105 -2.2268734 -23.30083 18.077375 -8.701191 9.39473 -15.121418 29.844776 13.452759 11.263273 -21.971167 -2.9233425 4.449927 30.50787 6.430719 -1.6141748 11.490727 13.317892 48.69257 -30.277689 8.599195 17.732176 28.877184 -8.505478 -7.1734114 -2.586731 11.565382 -2.2517939 21.487577 21.612011 22.757336 15.037979 -21.85323 -5.2435374 -36.592518 16.358526 4.4163923 -1.9691777 15.876973 36.05882 -19.32021 8.9900255 -40.390335 -10.052102 3.8926754 8.411493 -21.95305 17.666702 27.407907 32.760838 52.46648 7.0697527 -12.261669 -0.5597107 27.834558 -70.04957 37.593456 52.554974 -3.749268 38.779457 43.20449 -26.50467 -19.710073 18.317835 35.392036 -12.579634 15.961854 8.746024 51.850582 11.538699 -19.566906 -0.30726543 1.6277453 17.965857 43.703026 -62.9165 -12.720953 46.350895 -36.190884 1.6743973 7.666312 0.4642493 -36.687073 7.5919085 -14.043855 13.400588 16.705858 43.977036 61.59589 -10.72438 -45.732082 15.1405325 -19.417917 -26.26984 34.349648 0.15431543 22.27804 37.529263 -25.04316 27.956017 16.822758 34.82688 -3.526645 6.631915 -8.856192 -0.32248044 55.570076 17.753529 -33.714394 -37.723686 2.660385 9.248689 -19.214525 3.0570111 27.252563 15.324613 -8.1635685 0.69887483 19.949558 29.110157 6.5441375 53.298664 -2.1994464 -5.3332667 2.6219451 9.8707695 16.789906 21.639788 15.444862 8.955396 -22.550983 -0.3008749 14.484575 12.211314 13.511302 -20.186625 3.1322236 -6.151558 7.270438 3.9353113 -18.419762 -0.04159449 20.954067 -35.613995 2.0462248 -7.023661 -11.319139 -13.894624 40.428513 -13.395411 -16.112082 30.386024 -23.931967 19.550552 -70.248665 11.366246 -26.022572 -0.6898441 -21.66332 23.211199 13.057507 12.840678 -14.131425 -24.418535 9.8317795 1.656951 49.37904 -7.656153 -25.583723 -11.056331 -3.8370209 -5.8412495 12.217143 -14.526648 11.8535795 14.572557 0.53821474 -4.1399727 -12.540912 40.246128 28.051975 -0.14637758 -2.6162543 3.1129715 11.837654 -13.634528 30.094164 -27.421795 -27.87251 -16.487614 14.961229 -21.167898 -4.9263525 -18.781546 23.770262 0.5060779 9.699684 -18.507614 31.753378 -16.198725 -18.800934 -9.224239 6.291875 4.866454 6.773187 54.146988 -10.660146 -16.635323 31.190905 -13.623157 -17.448986 5.6003704 -18.44449 -2.4688416 35.199894 21.6164 8.12688 -18.557907 25.71244 22.70239 29.808723 8.87168 25.655802 -7.2201414 20.82755 -18.269403 11.094741 3.5866585 10.031583 17.994253	Tetralinoleoyl cardiolipin(2-) is a cardiolipin 72:8(2-) obtained by deprotonation of the phosphate OH groups of tetralinoleoyl cardiolipin; major species at pH 7.3. It is a conjugate base of a tetralinoleoyl cardiolipin.
24762915	-2.0242763 4.895543 -2.1666646 -4.0511346 0.050133217 -13.153606 -5.4070506 1.7341661 0.1595291 2.212191 9.124232 -10.505621 0.7132311 14.838072 10.116553 2.758117 9.396789 0.79841757 -16.76506 7.5303555 -4.625184 -10.078885 0.24333686 -8.544345 1.2884978 1.8300824 0.5131595 14.853691 -2.1857915 -2.5897717 1.6894213 -4.546332 6.9973497 8.6791 3.5608933 3.2314124 -0.12735277 5.0815296 0.10468019 -3.9318397 -5.896521 2.332284 0.89760846 -9.447149 3.852291 -6.170954 10.058355 -5.3285093 3.8506348 13.141336 7.9430995 -2.1328368 6.739184 5.1418657 0.3485954 5.695498 -11.32159 -2.6360042 -4.1135373 -2.948366 -3.3978577 -4.8089356 -4.4457817 5.8637557 -0.28572634 -6.344301 3.735758 5.1594543 -1.2499201 4.617638 4.867592 -0.5744779 -1.0629362 1.3803706 -0.8224322 -8.759994 -12.609416 16.908176 12.4937725 8.925033 2.2037466 -7.327854 -1.1870563 0.53800374 3.6924794 -4.1779094 -1.661961 -6.0536838 15.941503 -6.083539 -0.69845986 -7.6005344 -0.4521693 0.7311202 1.6323707 3.9313335 2.9891503 2.336346 -5.838843 -2.2870092 3.5304055 -13.4086485 -13.743662 -2.742017 9.157493 3.5451944 -2.784987 -6.823189 3.839164 -0.5936231 -6.86193 -2.4744887 -3.0219626 -0.9049924 12.377061 -7.373368 1.0745871 -3.1632938 4.7959886 10.117554 7.5900307 1.0801399 -8.330398 -3.388921 13.311815 -14.2133255 9.831598 7.7963476 -8.368983 5.646943 2.5822883 1.2818812 -13.670588 1.3064443 17.194033 10.144448 -1.3231407 -3.3362713 7.7969337 12.621545 -5.961364 -3.0905275 -1.888652 6.269389 14.418739 -10.625207 -3.7165248 3.0025907 -11.598563 2.95189 10.754641 -2.6046648 -21.508507 4.349887 -5.1742992 4.5699224 12.46203 2.4599252 0.90858305 -12.035603 -8.802249 1.1932536 -1.9446777 -6.5535707 9.145858 -3.8471274 18.98788 8.336746 -6.6755295 -7.869926 -1.6307539 5.576451 9.64292 -2.91242 1.6442333 -1.3723654 5.786333 5.4723516 -5.1932826 6.916441 4.156649 -2.9139297 -15.467091 -5.5867486 5.835059 -4.793918 -7.336798 1.918285 0.80110985 4.5849166 5.667761 0.5569894 2.6649852 1.6514142 -10.197829 0.88977265 9.086952 -3.8445134 -1.1375427 -0.38681963 3.8291218 -11.297085 5.71472 7.3488617 0.09973976 -2.1923957 -2.2284591 -2.8158631 5.8895893 4.4848084 -1.3372066 7.07097 -0.38452756 -6.424215 4.5331564 2.5835838 -1.2791371 3.4392781 -0.11785594 -5.349531 6.3323503 -10.76481 -7.207724 0.7812158 -9.713705 -5.6979914 5.7493052 -3.4361598 0.87555754 -6.1142287 10.388372 10.069022 4.757418 -2.3503885 -4.985694 0.93742436 -1.3881458 2.1325133 -2.9006476 -6.9835987 0.5277325 -8.687173 -9.060773 1.2614341 3.0134904 -2.5689926 2.670479 -0.3351189 -2.777277 0.61760724 4.626402 11.880625 1.609303 3.3420997 -2.5460088 0.7027692 4.757009 -10.840463 -1.1840093 -6.7975698 -1.2500652 -9.008202 -6.0296154 3.39618 -11.161671 0.07451171 0.3082357 1.2732915 3.2309165 6.5265536 3.9953234 -5.735122 0.9217287 14.873147 11.896035 -2.8491006 5.5500083 6.636534 3.2394142 -0.9448649 -16.568546 -7.9654694 -7.2465997 8.417769 10.446998 -10.156594 2.19038 -2.2631476 13.478742 2.273913 0.97999597 -0.36059237 13.1662035 -2.0088294 2.8635187 -9.350294 6.086171 -7.1398807 4.997011 7.836823	Catiguanin A is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy groups at positions 3, 5, 9 and 10 and a 2-methoxy-2-oxoethyl group at position 12 (the 2R,3R,12R stereoisomer). It is isolated from the barks of Trichilia catigua and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is an extended flavonoid, a polyphenol, an organic heterotetracyclic compound, a methyl ester and a member of catechols.
10800632	3.2830896 4.651935 -0.5270363 -3.9292662 -3.478038 -4.342531 -4.4192286 2.0966058 -4.1221194 4.3210464 5.1264954 -4.9202743 2.446639 1.126169 -0.03628014 -2.4186954 2.35939 1.9932928 -4.390492 2.8168142 -4.0676513 -2.219842 -3.9044662 -6.4418116 -3.5194983 2.021685 2.0012655 7.515442 -3.5837708 -4.1556315 -0.31799 -3.0606914 -0.80843997 4.465243 5.582221 1.8940489 0.4109658 3.7139428 -0.87969464 3.8705115 -1.1332061 -1.8488398 2.5003333 -0.50373757 -4.387201 0.0047242045 0.66519296 -1.3910905 -2.4106536 0.82028353 6.466362 0.080834866 2.4508812 1.5502989 1.247633 -0.5050142 -0.29793525 -0.7023046 -0.703255 -1.7151318 1.2586573 -4.604325 -0.8048611 7.2718024 -1.021471 1.5626981 1.0234547 1.9960306 1.9174656 -0.86588943 0.54871476 3.5220406 -3.9176192 -0.46933985 -0.61401933 -1.4071686 -2.5934765 3.4750419 2.7408743 3.7781255 -3.961344 -1.6005957 0.57490444 6.244124 2.336837 -4.4961824 0.19165091 -0.61492926 8.631455 -3.849228 0.4279505 0.85774034 2.0526173 2.1533964 -3.0376575 2.2738903 -0.43466073 -0.7014363 -2.5352721 1.2368675 2.1071773 -1.6519551 -4.116078 -1.2864528 -0.84727204 0.49817944 -1.5236366 -2.1673865 -0.6522844 4.566474 -1.2574779 -0.9358378 -5.3573723 0.00026389956 1.9027458 -0.85808784 -1.1929152 2.6927147 3.8289597 5.0030565 2.86619 -0.08007319 -0.8176582 0.87968314 2.8614066 -8.55457 7.654104 6.290393 0.20166627 3.9467416 6.7568927 -1.6124636 -6.010986 3.3843858 5.1456757 -1.3842237 1.7114741 1.8647344 6.868869 2.1439047 -0.8742511 0.73772943 1.0801097 3.79003 5.03464 -8.439965 -2.5687275 5.05318 -2.9821599 0.26062363 -0.8173324 -1.7606056 -5.0874124 1.3460866 -0.2514854 -0.43400884 1.9884715 4.6477203 6.142427 -2.8423865 -6.219088 1.8954991 -2.845845 -4.1274495 1.3200254 -2.856901 4.9558167 5.0005355 -4.4271846 1.1119894 -1.5877309 3.636708 0.8789987 2.2196352 -0.9189081 -0.7300674 4.1951337 4.6326294 -4.422898 -4.5388427 2.6283338 1.4335768 -4.169971 -0.045069456 4.3837104 0.29802334 -4.333624 1.7644439 0.84316397 4.669636 4.141286 6.194052 1.6380019 -2.637912 -0.62320745 0.89617074 3.9195411 1.3708341 2.1825666 1.9555624 -0.08151388 -1.2938108 2.158068 3.0366824 0.6029045 -1.2644389 3.0438116 -1.0457656 2.6681528 2.8045962 0.42167127 -0.14615983 2.389324 -2.6123161 2.64617 -0.26472437 -2.2954667 -2.9846177 2.6679034 -1.3904159 1.728785 1.7606965 -3.0112026 0.14122689 -8.229757 0.8796908 -2.954392 0.17042652 -3.663302 3.7335615 1.577782 1.969169 -1.338145 -3.1681533 3.6664364 0.83636266 2.4740076 -1.2685951 -1.4199986 -2.582985 -1.5776882 -1.806977 -1.1495773 -0.95628434 -2.0963335 -1.0083392 -0.37717244 0.37220842 -4.5461802 1.6700906 5.4201746 2.0676973 1.1229719 1.5191522 0.55405116 0.3832668 4.90237 -3.1029446 -1.425297 -2.4809418 -0.7171502 -2.6862187 -4.1559196 -1.557477 -0.78194284 -0.04682098 1.6110654 -1.4626155 4.0065217 -1.4206781 -1.8603368 -1.4642172 0.016160406 2.763875 1.6831362 0.63011783 -0.14785229 0.077076584 -0.96477437 -3.0831249 -5.307895 2.3620596 -2.675933 1.0412861 3.856044 0.6320053 -1.3891237 0.048611328 1.9414828 2.6606672 4.2891164 0.94609654 3.879296 -1.9301841 0.13333035 -4.1334143 2.0776923 -0.79553545 0.46769333 2.5369866	(E)-1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldec-8-ene-1,3-dione is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 9-methyl-8,10-dioxodec-2-en-10-yl group at the nitrogen atom. Isolated from Penicillium citrinum and Penicillium brevicompactum, it exhibits antifungal activity. It has a role as an antifungal agent and a Penicillium metabolite. It is a member of pyrroles, a ketone and a monocarboxylic acid amide.
25244469	1.5482055 2.0323691 2.3104749 -2.3465147 -4.0698752 -8.347617 -2.6535263 1.5687071 -0.043616652 5.340027 4.0325103 -2.9788747 -0.2342577 -0.26242793 1.2743187 -2.3132503 -0.52814895 -0.42080602 -4.476882 2.3541958 -6.873338 -7.5540953 -4.978726 -2.333944 -1.52202 2.4552498 1.1633335 2.8359149 -0.2929513 -4.2578683 -2.1393833 -5.967137 0.6199001 3.6084337 4.1027093 0.81700987 -0.1705499 3.7850735 1.4526309 3.9405808 -3.016244 -1.6613315 3.9743962 -1.8763765 -1.1064104 0.2902028 1.2069076 -0.20837684 -3.5815136 2.9308054 7.9828086 -1.3240887 4.3011236 2.0247526 2.5880294 1.9709547 0.8710065 -0.6268423 -2.0756266 -0.17575999 4.187356 -2.708712 -1.2065755 2.2464406 -2.6561394 0.95711863 2.066648 1.4741148 1.551869 -1.3620412 0.25235793 3.6268954 -4.892922 -1.6075977 -1.6969907 -1.3738337 -1.4105949 1.40909 -0.9698177 4.314867 -2.330209 -3.6833727 -0.72731143 2.1723666 2.924834 -4.7860436 1.604894 2.2483315 0.46221986 2.3096979 1.2662685 0.43405032 -0.82195365 0.5738892 -2.5269685 2.4468336 0.6811208 -0.518814 -4.9194636 -2.4684417 0.981428 -1.2720441 -4.0994663 -2.3845272 1.2759761 -0.98344207 0.8042216 -3.895964 -1.1885406 2.170312 -1.67161 -2.575907 -1.0357959 1.6841387 5.8452883 -0.3462524 1.8670107 -0.79221916 4.875906 1.0769897 3.2068822 -1.9113075 -4.287953 -1.5356299 2.75398 -4.967297 5.5695634 5.339187 -1.1008936 1.364031 3.9014835 2.1152403 -5.3391175 2.1142929 4.9921436 2.5219312 1.1345294 -0.30648085 5.314658 1.157235 -0.03834644 -1.0172021 0.8176087 4.5732303 6.330758 -4.3922114 -0.41699177 2.451992 -0.5281823 1.10669 0.408372 0.07469104 -5.9469457 -1.1801294 1.2497075 1.3609787 4.858105 2.2583745 1.9158679 -0.26578534 -4.2077603 1.3139285 -0.8010493 -3.638226 0.68493694 -5.836959 6.137895 2.2811213 -6.8708405 1.4297839 -0.1031315 4.0552254 1.4391832 -0.9254079 2.446725 -1.9190166 3.5426102 2.3234098 -0.47617936 -3.16039 3.9018867 1.5874633 -4.2044125 0.0041134767 2.1656656 -1.5169326 -6.647217 2.5962906 1.5534143 3.367139 5.774478 5.066435 -0.42386925 -1.1674701 -3.8878396 1.0310886 4.6567144 1.6294514 1.1840304 0.6951938 -3.2796786 -1.9538454 1.9917352 4.3816204 -0.1392448 -0.011006661 4.0263634 -1.21405 2.8113747 3.8878126 -1.5951604 1.0361617 -0.90484565 -1.5200058 3.1889603 -0.52660835 -5.1205597 -0.8732814 1.9831767 -0.45843655 2.5135875 -0.9006917 -2.3394415 0.8501852 -5.5253386 -2.348106 -0.8907627 -0.22023717 -1.8895923 2.5649338 1.2344093 5.2359915 -0.57865226 -2.5043576 2.1615965 -0.25044575 3.841524 -1.0567886 -1.8457437 -2.1213222 1.8593475 -0.29074705 -3.501079 -0.09954463 -0.01845941 -4.0981765 -1.8815011 1.8678026 -6.1748886 -1.522016 3.4929502 2.758471 -0.578469 2.7509081 0.9582813 2.012914 2.9158518 -4.740531 2.4327831 -1.1155484 -1.0481329 -1.1877093 -0.08052647 -0.14184608 -1.3491747 -0.7381183 1.7080259 -1.3612918 4.427312 -0.6813434 -0.37054965 1.665507 0.15447854 4.3291883 5.798531 -1.7135124 2.5012465 1.2137697 -2.4316106 -1.8157877 -2.278679 -1.0406862 -3.513328 0.41849864 4.047504 -1.0201308 -2.1684296 1.2914972 1.6232463 0.9527794 6.2102313 0.7369151 5.188608 -3.030549 -1.2022415 -5.0130334 1.1265708 -1.5038669 3.5020409 2.5224843	L-arogenate(1-) is conjugate base of L-arogenic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a L-arogenic acid.
3032309	-0.67209727 1.7716475 -0.9661196 -0.7978922 -3.1465046 -4.193205 -0.26169643 0.56322014 -0.77220935 2.3704875 0.7835678 -1.8170367 0.89491653 -1.2172197 0.5061884 -1.3377168 1.1293406 -0.96790075 -3.7867107 1.2751002 0.021608885 -3.4235106 -1.1890724 -3.8364727 -1.5886495 -0.34891316 1.8046354 3.5696824 -1.3057249 -3.5251954 -1.5266004 -0.79709864 1.0168097 2.6778326 1.6970912 3.0081825 -0.4202759 2.1543143 1.7327962 3.3687923 -0.88466 2.8333137 0.114038795 -1.1589451 -2.0694015 1.0643691 -0.04929994 0.49903792 -0.95817435 1.7971587 3.1259837 -0.37550446 0.6326073 2.6572764 2.4259067 1.0391585 0.026185855 -0.40506673 0.03563023 -1.6350734 1.1845531 -2.0459552 1.1578538 2.8328342 -4.278037 2.4137065 2.0715303 0.3569845 0.6320524 0.76643384 2.9171066 3.349375 -4.521921 -0.5182469 -1.4992056 -1.7874715 -3.750299 -0.06178427 1.000562 1.2672076 -2.2737138 -2.2345798 -1.1071377 2.1228962 2.4571052 -2.5817394 -0.9403283 0.1994253 0.7166731 0.5437924 -0.5905838 -0.050158545 0.8651413 3.2761445 -0.7867321 0.4534863 2.0201504 -2.2229242 -1.5957774 -1.7989993 2.2810116 -1.6074827 -2.6472144 -2.3696563 -1.080537 -0.37264353 -2.4699993 0.09959592 -0.22933613 2.2058377 0.5297015 -0.5776809 -3.1429367 -1.6096206 0.30568317 -1.4280021 1.4499342 3.364189 0.5548352 3.0599735 -0.21123816 0.0825783 0.665389 -0.86016774 -0.33327365 -1.4961534 3.9432232 3.3644028 -1.5719042 1.7338374 1.6678644 1.6765089 -4.790286 2.5748856 3.13095 0.723395 -0.8706703 0.6967156 7.148118 2.0936038 -1.2441742 -0.4466833 -1.9191804 2.8710172 3.7920794 -6.4333014 -1.9926187 1.4714841 -0.729702 1.3722 -0.95414704 -0.78339964 -3.6914217 1.2113487 2.4439807 0.1368724 4.1693 1.8936934 3.3276749 -1.2843032 -5.184028 0.96669924 0.009039395 -2.2998064 -0.85777515 -2.239626 4.930745 3.4349356 -3.9074953 0.34463114 0.40691698 2.8013558 1.7107116 1.2637337 -0.52684635 -0.84264725 4.7929335 5.010835 -1.5309256 -2.534578 1.986798 -2.0945172 -4.6812353 1.0536649 0.72570467 0.58857584 -3.8669386 0.51739424 0.4626722 -0.22113165 2.9634187 2.5124724 2.531298 -1.2224119 -0.310313 0.7425529 3.577478 0.5030979 0.8236996 -0.08046248 -2.8410945 0.25787628 -0.11003596 2.9879923 -1.4827157 -0.8946779 2.7822976 -0.33085307 2.3951643 1.9926672 0.6997025 0.979574 0.7070348 -1.3417443 3.873563 0.17890087 -2.1173382 -1.4090757 3.069092 0.7786156 -0.3152853 3.2055762 -3.1218367 2.203496 -3.1809165 1.7354226 -0.6646311 3.4247537 -1.3895589 1.5050449 0.65896946 2.0797448 -2.7064872 -1.4139633 0.7079018 0.71384996 -0.0064404756 -1.1457045 -3.6443613 -1.8668087 0.6509974 2.210961 -0.59166855 0.009964865 -0.11351211 -2.6367638 -0.29060844 0.18360256 -2.361687 -0.6212244 2.8301082 0.6308936 -0.98176 1.2557425 -0.6456936 -0.5572193 1.0280474 -0.30263317 0.61288893 -0.914816 -0.6820902 -3.9088542 -0.63844895 -1.2550386 -1.6058135 1.3293916 1.9585814 0.9659438 1.0835615 -2.0039518 -1.527529 0.79324675 1.9897565 3.3211906 0.6170519 -0.36643648 -2.0779476 -0.1665749 -0.7447829 0.4135219 -3.4319677 2.243038 1.5740304 -1.4595335 0.003792867 -1.8346732 0.81748885 0.5183979 1.2305697 0.6744118 4.724246 -1.3883463 1.3836789 -1.4574261 -1.2087021 -3.3823326 0.5930685 -0.17055613 3.7769442 1.8080269	Dimethylmaleic acid is a dicarboxylic acid that is maleic acid in which each of the hydrogens that is attached to a carbon atom is substituted by a methyl group. It derives from a maleic acid. It is a conjugate acid of a dimethylmaleate(2-).
9910986	-0.78933865 4.966578 -3.509607 -3.2786753 0.001257237 -7.7873507 -9.457697 2.720043 -0.58276194 0.6878822 7.2054925 -8.387429 -2.442367 14.04306 5.979902 0.11238715 8.852075 0.6008728 -13.848724 7.3345532 -6.414708 -4.9046063 -1.8179317 -6.6679525 0.21043026 -0.46971145 -1.5409251 10.968832 -1.8803253 -3.578331 -0.5436122 -1.6135628 6.0074787 6.389379 3.5111914 3.2110226 2.508934 2.4676158 -0.044587217 -3.7953053 -4.578031 0.21619558 1.6312214 -5.97909 0.9664607 -2.1295092 10.10152 -6.501851 2.101631 7.6637135 7.191449 -1.4807165 4.6597953 2.8420343 -2.0442362 3.6412258 -7.1005187 -2.9152968 -6.858475 -1.6687237 -0.06429089 -2.8900044 -1.6656933 4.7074833 -1.5110793 -0.69263643 0.6500164 5.2760444 -2.0645623 3.8834543 2.2139807 0.96836615 -1.7485058 -0.569348 -1.2918569 -5.363532 -6.151147 14.102939 10.879983 9.466708 -0.49051237 -5.844948 0.020273857 2.8292754 1.0313176 -4.063071 2.058863 -3.566866 13.422583 -5.211432 -0.5778543 -7.949032 -1.1865071 0.48312578 -0.5437158 3.949364 -1.919384 1.3890265 -6.353143 0.22294801 0.73602754 -8.3121 -10.111815 -2.050332 8.045987 2.6879902 -0.603321 -3.632336 0.20658833 0.21947184 -4.4626403 -2.8348095 -1.1288453 -1.273628 11.909188 -8.300752 0.3959372 0.29080635 5.1752596 8.15687 3.8909576 -0.9148281 -6.6780877 -2.2842085 9.322589 -8.309445 7.112944 6.6135416 -4.9974074 3.369765 2.752013 1.0645461 -12.645457 4.623431 13.883017 6.9432645 -0.17363355 -4.0217714 3.815891 9.875686 -3.8181458 -2.4584234 -0.34067303 5.4573474 11.62302 -5.6331105 -3.8331854 4.8431354 -8.752191 0.48836935 9.552481 -3.9811244 -14.554037 2.7617285 -3.3828282 0.73408276 8.295367 2.0521111 -0.12997857 -9.196518 -4.682395 0.1959932 -6.94425 -3.7347639 5.3940926 -5.887525 16.253592 6.120112 -4.438621 -6.5357146 -2.106477 2.813942 9.397707 -2.5035503 2.2167263 -2.7986262 4.3879123 2.044798 -5.965923 4.746655 5.950849 -1.0528538 -9.846778 -3.5106292 5.421988 -2.3452766 -6.0030284 4.5156116 -0.6564139 2.3868084 8.657843 -0.4173018 0.70287806 -0.9608114 -8.165994 -0.6695536 3.6779923 -3.209866 -1.8100401 0.39105487 5.0740547 -10.060151 2.690848 3.1915166 0.5986769 1.5934689 0.3541156 -3.4770796 4.479029 3.3014967 -1.5486686 7.632815 0.3519255 1.575304 4.507187 2.8979087 -0.45764998 2.4726934 -4.714879 -3.3024764 4.8582478 -12.717644 -5.5022244 -4.504789 -6.01259 -3.1413074 6.263238 -6.9263725 2.9306593 -5.127768 4.8824363 8.0078535 5.637533 -0.44848335 -3.3746924 0.2819271 -1.0607407 2.3056467 -0.7532481 -2.5355754 -1.1265273 -10.756123 -8.46442 1.8528687 0.00999788 -2.5864043 4.837237 1.2162068 -5.676526 -0.17087293 3.9041276 8.631637 5.2556286 0.28443092 -5.040059 0.5004781 5.562797 -7.6525445 1.546419 -8.09029 -1.6282526 -3.4242687 -6.841057 4.5619826 -9.649977 -2.0384574 -1.9284513 0.7321881 3.1564422 7.758035 4.3505254 -5.1311293 -1.107079 12.391676 13.700495 -4.295931 3.204163 4.0206738 -1.4071245 -2.7003841 -12.694347 -7.8136034 -5.932402 7.632212 5.102061 -5.9464865 1.5099492 -1.4582701 7.9709682 1.265842 0.040160373 -0.6642002 10.947103 -4.168237 3.2674468 -6.742768 3.3430185 -1.6658285 1.4461969 5.213682	Alvocidib hydrochloride is a hydrochloride salt resulting from the formal reaction of equimolar amounts of alvocidib and hydrogen chloride. A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation. It has a role as an antineoplastic agent, an antirheumatic drug, an apoptosis inducer and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It contains an alvocidib(1+).
92042783	0.37139314 3.079455 -2.069522 -0.23930578 -2.3617463 -3.1901355 -0.8123588 0.0015330017 0.9106328 1.4429109 0.07699412 -1.998944 -0.5856662 0.7787422 -1.4018061 -0.026104793 2.4690108 0.48861653 -4.056015 2.631215 -2.4475014 -3.3342195 -2.8072393 -1.5023738 -2.5995505 0.9173304 -0.72370255 2.5258822 -1.0995834 -2.4367788 -0.5748652 -0.2907904 1.7291794 4.139509 3.7075336 1.2331882 -1.8571408 1.4335166 -0.28591985 1.534008 -1.3500122 1.7795733 1.8422792 -0.91422445 -2.2799482 -0.21174861 0.14563 1.8232187 -1.7601131 1.3867409 1.5479884 -1.177386 0.36518013 1.6498832 -0.040406555 2.2060957 -0.005456805 0.7571273 -0.93487257 -1.1253865 1.1192489 -0.94775134 0.8509125 4.1456475 -3.5652287 0.3420023 1.7747412 3.1709325 0.03730482 0.41352022 -0.8084168 2.6809099 -3.0314932 -2.029548 1.1502978 -2.6958683 -1.5675765 4.0574007 2.4149187 3.930797 -1.0675693 -2.9221578 0.17730704 4.8138213 1.5366874 -2.5704997 1.0531926 0.2683805 4.3346972 -1.9460945 0.24748828 -0.63395953 -2.2808652 2.1089838 -2.1718462 2.483295 -0.21139188 -0.4168605 -1.9498966 -0.18788862 0.5774534 -2.6273506 -3.5178537 -0.07474464 3.705542 -0.13219002 -0.78943753 -2.3754323 -2.1706948 3.8714688 -1.9661697 -0.5607903 -0.20504655 -0.3196044 3.7514794 -2.0103705 1.3213973 -0.135082 1.7114854 3.2523048 0.3274715 0.28241786 -4.702734 -1.3797722 3.0543706 -3.599331 5.1942153 2.4644809 -0.6006793 3.2007108 2.350666 -0.7006012 -4.1219754 2.191727 6.269479 1.1511271 2.4262266 1.1590974 5.6248407 3.1119144 -0.74436855 -1.0465509 0.10713211 2.7860017 2.8984408 -2.7264829 -3.9652436 4.5741467 -2.3002167 0.45788366 0.5801059 0.670988 -4.351715 0.67027414 0.21820222 0.63511103 5.8643622 1.6722018 2.29474 -2.7758825 -3.0754201 0.07837711 -4.4812665 -0.61409044 -1.3254274 -3.4621172 7.498623 2.3307376 -3.090773 -2.0413628 -0.7314435 1.5742118 2.625186 -1.3866088 -0.3710744 -1.3291191 2.9632378 3.8738248 -1.9362595 0.79681456 -0.85309917 -0.3567857 -4.3745384 -0.7645993 3.2286694 -0.34712464 -0.89821935 1.1680865 1.7179425 0.025290877 5.0807886 3.4117708 2.055426 -2.2649941 -0.8867933 1.7996184 3.966345 0.38984445 0.54677665 0.0730107 -0.86335385 -1.5567949 2.5859177 4.3701825 1.2078601 1.5681905 2.2741363 -0.747633 1.0856335 2.623994 1.6439935 0.9748214 0.057980325 -1.7720501 4.1584516 0.9981657 -1.082796 -1.3273709 -0.023647975 1.481394 2.2484202 -3.2273014 -1.743138 0.3917279 -3.382117 -3.5432353 -1.4443624 -0.27471954 -0.97540396 0.70957613 -0.4661777 1.189127 0.41485286 0.23980714 0.18751767 1.5346494 1.6756747 0.7236439 0.01603555 -2.0288978 -0.41994527 -2.304461 -2.7261 1.7498353 -1.5343138 -3.394785 0.432014 1.3217832 -1.5525705 -1.1650081 4.3439016 0.6652786 -1.2725799 2.1290183 -0.46096474 2.3054593 2.5202994 -3.6215377 1.3242658 -0.658307 -2.5961056 -1.4694438 -3.2942584 0.78309536 -1.7248133 -2.129874 2.1597111 -0.2901116 2.9364808 -0.38866925 -0.47583735 0.8026486 -0.44961104 3.396385 3.0426679 -0.58859575 -0.19083838 -0.1244999 -2.0123997 -2.5288491 -3.9158266 -2.760027 -0.42184752 0.62818146 2.0225475 -4.1467547 -3.1956728 1.4552001 3.7821922 0.92963934 2.808893 -3.361467 5.4528403 -0.8858668 -0.8828632 -4.58788 1.3727297 -1.8523234 1.9260583 2.7136502	Tabtoxinine-delta-lactam is a delta-lactam that is L-pipecolic acid carrying additional hydroxy and aminomethyl substituents at position 5 as well as an oxo substituent at position 6. It has a role as a bacterial metabolite. It is a delta-lactam, a N-acyl-L-alpha-amino acid and an amino alcohol. It derives from a L-pipecolic acid.
20908	-1.7998992 3.5830345 -0.42838502 -1.8526511 0.8468424 -4.0930085 -4.83201 2.284504 -3.2489514 2.3107448 2.6956978 -2.6677551 0.37543762 4.6461835 2.7787821 -1.8495774 1.8281348 0.71755487 -5.6304245 2.504331 -3.0935853 -0.79306096 -0.006415561 -4.043647 1.0513798 -0.49892092 -0.9616262 4.2042513 -1.3623886 -2.216004 -1.2119632 -1.3901705 2.1510015 0.6831279 -0.28527218 2.697495 1.8001994 1.5963444 -0.4492038 0.5296968 -2.1521792 1.287576 2.3426583 -2.3509355 -1.758959 -1.2716172 4.8825545 -1.280848 -1.0786867 2.0157754 3.6187994 0.008363299 2.022555 1.2832893 -2.2374637 -1.3771912 -2.256042 -3.3792229 -3.7005737 -0.015208174 -1.0621954 0.4621635 -0.0903894 0.50091136 -0.87278545 1.8827897 -1.9674416 -0.114396736 -1.6993544 1.4484982 -0.7208189 2.3176296 -0.35185546 0.5939666 -0.722155 -0.58340037 -1.5813235 4.151879 2.678149 3.730445 1.8637581 -1.6468277 1.1523725 -1.23545 -1.825401 -0.3270111 2.2111769 -1.9922434 4.2538714 -0.77961403 -0.24257442 -4.2083783 -0.17087215 0.29410928 0.8992827 0.5060218 -0.9702753 0.9699766 -5.0567846 -0.034688503 -2.538849 -1.457221 -3.0865026 -1.6244963 2.0428357 0.48812532 1.1779513 -2.6886551 2.012634 -0.39639467 -1.0016028 -2.911701 -2.5780034 -2.4552226 4.5557933 -3.1134324 2.8114302 0.8358764 0.23260003 3.8976073 0.31138882 -0.03314502 -3.804654 -0.16910052 4.8379006 -3.7231483 1.1404604 3.452018 0.8410454 0.89139825 3.7249658 1.1721224 -4.376958 0.51612824 4.1141276 2.6376767 -1.8690939 -4.189006 0.41770196 3.4051094 -2.179453 0.5588564 0.22641177 2.9793382 6.420686 -3.7123408 -0.72314656 0.7334917 -4.6165476 1.7332392 6.819187 -4.021561 -7.900255 1.3707784 -1.4998176 0.24146272 2.3439217 -0.07577574 0.9670472 -5.1493206 -0.61300087 -0.79207426 -2.5532217 -2.384915 3.3919964 -1.0126739 6.211734 1.820932 -1.7871664 -1.9450417 -0.35027212 -1.0187334 4.024643 -0.9034873 2.2597413 -2.7462275 2.823988 -0.3637587 -4.3478346 -0.8061453 5.539558 -0.5022416 -3.4386156 -0.5923375 2.5465693 0.1497666 -3.9973567 1.373172 -2.1178603 -0.2515567 4.964539 -1.5826744 -1.0668297 -1.3159337 -3.7034364 -1.2257237 2.0278323 0.02530019 -1.4323462 -0.6724267 1.1599936 -6.924107 1.5338007 2.0065436 0.6991586 0.9179228 0.73656917 -1.3559134 4.881485 2.4203804 -0.5313928 5.0753603 0.74780655 0.7446815 2.6988797 0.71621495 -2.4104092 2.2501223 0.026229382 -2.773231 1.345386 -5.077614 -3.7493703 -1.9593015 -4.4217153 0.28761035 4.0212507 -0.57675606 1.198637 -2.3136191 1.263076 5.248179 1.5178381 -0.97603434 -2.1153708 -0.73972785 -1.7177771 0.30375668 1.0557475 -0.5118103 -0.19374812 -3.5482602 -2.0009356 -0.15329778 -0.088410035 -1.2525698 1.8816316 0.08446675 -3.0876932 2.3201323 1.0688521 3.6001976 2.5780458 -1.38843 -2.395612 -0.68676066 2.3988566 -2.9807072 -0.034285042 -4.3720984 -1.6556853 -2.010236 -3.640617 2.6198373 -3.7348251 -1.4139109 -1.5665898 0.7276745 0.3051026 2.916049 1.6753035 -0.73389494 0.67529845 5.078115 6.7589746 -1.8016894 2.0619054 3.4470947 0.3337468 -0.46219414 -4.062115 -5.256274 -3.2601802 4.23801 2.0907905 -2.3155403 3.3727393 -0.49918726 3.2753665 0.11738048 0.99815917 1.463758 4.2119064 -1.1107672 1.6811771 -2.1184251 1.1394314 0.3604179 0.8861551 3.1019313	(1-naphthyl)methanol is a naphthylmethanol that is methanol in which one of the hydrogens of the methyl group is replaced by a naphthalen-1-yl group. It has a role as a mouse metabolite.
6925665	-0.4159293 2.5666533 1.3937378 -3.2624843 -0.29940918 -5.4865103 -3.1130035 1.8824881 -3.499275 2.049352 4.44412 -3.1249406 0.27907485 0.7269671 0.18310732 -2.1269875 -1.9874843 0.75165707 -3.0621061 1.4510927 -5.2809696 -1.830065 -2.4603791 -4.094621 0.44184884 0.96614873 0.421678 2.1528776 -0.6637782 -3.0578375 -1.6516002 -3.7456217 0.3918277 0.53863674 0.3680832 1.7895334 1.6205816 1.1646305 0.74662757 3.1434736 -2.8205209 -1.913809 1.4570168 -1.0299984 -2.6754537 -0.33114082 2.9485426 -0.67273 -2.3093443 2.0305343 5.4914384 0.5056628 1.6029398 1.9233338 -0.23622984 -1.2184705 0.5489793 -2.5863302 -3.2700145 0.9178068 -0.26839343 -0.12017254 0.30386576 1.1482862 -1.2212905 2.671459 -0.3499846 -1.227236 0.34688938 0.6930481 -0.33235216 2.8536415 -1.9183488 -0.27648878 -2.230895 -0.15837285 -1.7388712 1.1444446 0.08668874 3.9679503 -0.093321234 -2.373452 0.7143215 0.2898497 -0.47273 -1.7631104 2.3080153 0.76218104 1.1034012 1.6704569 -0.095237374 -1.862135 -1.034329 0.19100228 -1.8014474 1.0039035 -0.57969934 0.2170338 -4.6288395 -0.81496763 -0.30005878 -0.19862702 -2.5744164 -2.5323005 0.67310566 -0.40382034 0.9111724 -2.6715915 0.6503211 0.6027589 -0.79395723 -3.936277 -2.8585784 -0.34021878 3.5470753 -1.6662683 3.1269498 0.38980326 1.9452095 1.7399954 1.6667427 -0.89804083 -3.4830263 -0.6831294 3.1868236 -3.6645763 2.334417 4.870423 1.4893737 -1.3717691 4.5200977 0.5060278 -3.9628346 1.184048 2.1122723 1.5986127 -0.76233137 -3.4108558 2.2383206 -0.05702149 -0.8363491 -0.01104258 1.5164667 4.237061 6.3494773 -3.6784885 1.207375 1.1704146 -2.237162 1.5526774 3.9246323 -1.6125162 -6.539768 -0.5190569 0.0917846 0.050450247 2.5026941 0.28520387 0.964043 -2.435847 -2.2322578 0.7917916 -1.124888 -3.4598057 2.2541053 -3.6450896 5.6416802 1.1486907 -2.6473913 0.37475085 -0.58653414 0.6569522 2.2639632 -1.0814043 2.1217437 -2.8971386 4.3662333 0.24094364 -3.7316818 -4.4122825 6.124039 0.79607564 -3.2957733 0.16017857 2.1998863 0.083173 -4.320875 1.7095469 -0.118850954 1.5544862 4.783536 2.1774323 -0.5275634 -2.6900296 -4.7955456 -0.0046122223 0.6908393 1.3347698 0.39948338 -0.50548595 -2.147832 -3.7166781 0.6110995 1.816432 0.21718256 -0.053379938 1.891561 -0.5748011 3.206628 2.6364746 -0.758118 2.300368 0.15576008 0.8764961 2.3442059 0.49535108 -3.7270489 0.525426 0.5932013 -1.1421428 1.3860363 -2.040999 -2.6937025 -0.803953 -5.289644 0.14496315 2.3118703 -1.3670499 -2.0383198 0.66493607 -0.18511163 5.2481246 -0.2938381 -1.1865962 0.9785535 -0.8596293 -0.04007362 -0.5191314 1.0938557 1.0179517 1.5383759 -1.3418754 -1.7842435 -0.687462 0.35560834 -2.8707533 -0.18138167 1.0588702 -4.1387334 2.337644 1.8604687 3.8747861 1.2075416 0.7539089 -2.3843057 0.26651397 2.8809187 -4.167179 1.6446091 -2.5042417 0.06241359 -1.502956 -1.2642949 0.7349999 -1.895626 0.13322228 0.12098205 0.7262938 3.1632457 1.6658888 -0.20089875 -0.09209627 1.8025949 4.757345 6.2715397 -2.5999217 2.4676654 2.5256371 -2.264637 -1.3734238 -3.0694294 -3.604338 -4.449023 2.4943292 3.6757257 -0.65444326 2.0876353 0.18350762 2.8954306 -0.50767374 4.705146 1.8482487 2.7319157 -2.6158607 0.3407526 -2.4404266 -0.1890598 0.20375615 1.8513093 2.1601012	L-phenylalanine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-phenylalanine; major species at pH 7.3. It is an enantiomer of a D-phenylalanine zwitterion. It is a tautomer of a L-phenylalanine.
91825729	2.0869756 14.079286 2.468207 -2.5153394 -1.418985 -20.839325 -3.0550692 4.5152407 9.095896 5.8840065 6.2755947 -8.676595 -7.8241158 9.462405 1.372985 -2.5469508 5.2924976 -2.6564453 -23.652176 11.401168 -8.642192 -15.018298 -12.795502 -4.8483925 -9.042478 3.7980928 0.8363164 8.849715 -0.63117963 -9.408797 1.3356882 -4.596062 1.5765648 8.990271 15.852827 1.4328567 -1.2997556 8.772324 -0.13640226 -1.4028134 -10.471683 6.406509 1.9799618 -2.1297326 -7.5215573 0.10098109 1.9443481 4.4562736 -4.5798197 10.952863 12.186389 -2.6679523 7.3895855 3.916802 9.490293 0.6290734 -2.1140783 3.990509 -6.053351 -3.6285274 6.5404925 -6.9239006 3.3722515 8.554887 -6.185652 -1.8798293 5.9691954 4.1637783 2.033182 -5.0525775 1.4731444 4.84248 -11.694939 2.5442858 -0.72701883 -1.6265262 -11.983809 11.099506 2.0103734 4.9578185 -6.7263455 -10.763593 -1.9586581 2.683635 2.6145177 -3.13744 9.932731 6.01463 9.08016 -3.998203 -0.81419086 -3.8821487 0.26274568 2.166594 -4.435571 2.0194044 8.989904 -0.20003778 -2.1778927 -3.090789 6.948738 -0.022958502 -13.22191 -2.3981917 6.06617 0.5246745 1.3207088 -0.11749728 1.9887217 9.05801 -8.455701 -0.922886 -0.2545219 -1.9452933 18.178156 -5.1319838 -3.0327096 0.9966367 11.968975 6.7618904 9.788119 -0.9082557 -17.10539 -3.258631 8.477267 -14.749633 15.992285 12.837607 -6.8306637 10.967708 2.1342943 5.2406597 -15.473224 12.48993 22.909 2.2043293 7.0239925 -0.40526876 16.848534 12.172807 -1.7007023 -2.7308967 2.9841447 6.866395 21.05268 -8.78071 -5.661158 18.233543 -10.495487 1.784889 8.998233 3.9397814 -15.958369 -0.3977508 0.77321887 7.2959943 17.711424 11.78948 14.292515 -7.4056473 -12.114698 -2.2187748 -12.900031 -4.121659 3.2516072 -8.019747 27.009909 5.5473166 -10.913646 -0.4200178 6.767642 5.6343837 10.320089 -5.503133 -1.0197725 -0.3169557 15.48677 9.428946 1.9597716 1.7054391 -5.7905216 -0.51022685 -9.198361 -0.20311067 4.921738 -2.4004374 0.94854003 -3.9735744 4.640583 -2.2462823 12.058821 5.6752734 2.943147 2.0461688 -3.316173 7.8292375 5.134335 -0.9338517 -0.657596 -0.7472693 -2.8484936 -3.3900018 6.441869 12.686385 7.245973 1.5328217 2.4649787 -4.8961606 5.883034 8.473973 4.1600437 0.6930341 -5.734783 2.6050768 -1.7241219 6.8059096 -1.749637 2.8810828 6.2810354 -3.9069135 -0.4867766 -9.635431 -4.514273 7.9168944 -9.826803 -9.608302 -6.5007343 0.11439763 1.573999 0.051567227 2.612482 6.54412 1.476769 1.4257407 -1.2789419 -1.4214596 11.529213 0.2621393 -8.265541 -8.061627 2.091886 -4.9992094 -6.0641084 -1.7371981 8.639004 -1.7395451 1.0069083 -3.440925 -2.7012458 -1.7211292 8.259678 5.9031467 -1.4065166 4.718251 4.4452763 9.818784 0.99488264 -13.913098 -5.0719333 0.22293554 -5.429305 -4.021016 1.1218051 2.193387 2.7851384 -4.8285575 4.6685724 2.6639347 6.2877126 -2.183757 1.4463184 5.1982226 2.4994311 -0.019117579 17.141758 11.890378 3.5173047 -8.258519 1.2589514 4.7876287 2.3159332 -5.933845 -2.4817157 0.51545435 8.457034 -9.295753 -5.2612042 -5.8160257 7.662249 0.09434572 6.5087595 -7.1499405 19.090794 -5.4676504 1.7138458 -14.850624 -4.0383472 -2.4392178 6.187506 6.8941264	CMP-3-deoxy-beta-D-manno-octulosonate(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-beta-D-manno-octulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-3-deoxy-beta-D-manno-octulosonic acid.
91972252	-4.7083874 11.354997 6.176167 -0.82453066 0.8704306 -32.01214 3.792834 -1.4802134 19.577864 6.9001517 -1.3312413 -8.095664 -16.292343 12.085204 8.587955 -3.8585732 9.1416 -14.123526 -39.000557 18.05481 -9.464873 -24.436451 -17.609808 -7.470718 -14.601883 3.9294624 3.4225576 9.746741 2.990694 -9.430673 4.045652 -2.73483 4.671715 14.091814 27.956398 -0.42256898 -8.486999 16.112326 3.3416219 0.013972826 -18.082848 6.1124 -3.4550495 1.5335615 -4.580552 -0.15091124 -1.7289877 11.220745 -1.2642851 34.010494 11.167075 -5.0873833 16.348633 1.3821874 24.733124 0.8632414 -6.8329277 15.921592 -6.15056 -3.0427265 6.8675666 -11.744255 1.4459035 8.9256115 -9.784117 -0.39650154 6.8724804 7.348965 -1.6856374 -12.79048 1.0185543 7.302254 -16.481682 7.265614 0.45065182 -11.053586 -27.284224 18.183653 -1.234767 3.9977777 -15.137591 -11.290183 -8.522959 4.779547 8.713711 -3.5005953 14.606106 3.592422 12.300787 -5.6059036 -2.1803656 -0.68750584 -1.0196804 4.984604 -2.8357654 -7.8679476 13.357892 5.329529 0.86708903 -6.2605 15.562379 -1.9691713 -21.83577 -0.54124826 15.731395 7.1359997 -1.8563242 2.6284308 2.4493425 7.3481236 -12.119488 10.3696165 6.98205 -3.5317538 23.40972 -15.788526 -6.5948815 8.4206 16.574911 12.693065 15.001798 5.559158 -18.185514 -6.0329423 10.139355 -31.39297 25.97979 12.480595 -20.68453 12.740432 -0.48112822 6.547733 -19.816341 26.407862 34.2071 7.4330125 8.427318 -5.8030286 24.303486 22.215014 -13.58076 -0.21418771 6.107423 6.4677944 34.71614 -10.941162 -12.857957 25.57081 -20.748568 3.4745862 14.299988 6.7573123 -15.362857 6.462208 -0.31575963 8.92504 29.645653 15.443491 31.17447 -7.5476165 -29.030567 2.2756941 -13.507438 -0.6524346 9.179696 -3.9119344 44.967724 12.334062 -17.44027 -0.62391186 13.076535 18.565289 12.601469 -3.328935 -5.321623 1.2081422 19.620934 19.811419 -4.7783585 -2.7287714 -17.84041 3.5631473 -15.954645 0.06965783 1.2688065 -6.7143984 4.92285 -12.987372 5.5540686 -1.7276454 10.400495 8.679071 4.031512 11.050081 1.7700702 11.517109 2.7757387 1.5240263 3.4781094 3.6776223 2.158586 -2.077729 8.9307995 21.715569 8.562851 -1.2632533 -4.2128296 1.3105713 -0.48644274 12.885811 3.4627967 -4.127188 -12.538792 -6.450064 -8.737847 13.310068 -2.8428679 0.87081695 7.231108 -10.158463 -3.8243816 -2.307681 -0.44485438 15.319197 -6.41711 -15.923667 -15.511035 4.66273 7.8391356 7.2431993 0.4656586 4.1012783 4.784076 3.0323296 -4.469843 1.860168 17.364563 -1.4043672 -22.232964 -10.058804 -5.947539 -2.4271262 -1.6334641 -3.3799145 13.745669 4.4042797 2.844082 -11.31085 -4.0451307 -4.274003 5.689765 5.3258677 -10.954536 9.934387 11.022849 13.718211 0.1342903 -23.461031 -10.398255 6.931236 -12.365915 -9.63567 3.8663125 -1.7336295 3.0257769 -6.2079186 11.444432 8.50535 16.061779 -2.8048036 1.8186638 0.277047 1.581888 1.3334578 24.348572 22.361044 -2.4961717 -10.758009 11.457048 10.488952 0.5553124 -5.080989 3.707115 0.8322227 15.597942 -14.300954 -9.917891 -7.052225 19.819029 5.911315 6.968553 -9.619914 27.791296 -2.77305 6.504493 -23.765976 -3.7772293 -6.4685826 12.936656 5.8982177	Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp is a branched amino tetrasaccharide consisting of a linear trisaccharide derivative of alpha-L-fucose, N-acetyl-beta-D-glucosamine and (at the reducing end) alpha-D-mannose residues linked sequentially (1->4) and (1->2), to the N-acetyl-beta-D-glucosamine residue of which is also linked (1->3) a beta-D-galactose residue. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
447750	2.899012 11.809475 -4.137457 -0.8858335 -2.601191 -4.9445205 -0.894873 5.9544964 2.9852562 3.7363155 6.6607423 -7.661676 1.3552324 12.496559 2.3757803 -3.4715207 3.9457018 0.38724884 -13.63482 8.206198 -7.3806524 -5.1231065 -8.435204 -3.5343354 -9.287375 1.544024 -2.2259436 8.714446 -3.016571 -5.722517 0.13818935 1.4857463 2.9474874 8.721839 9.18043 3.2181022 2.5546083 4.787397 -0.90271133 -4.607085 -3.094949 2.5620282 -1.4477378 -6.904426 -7.697101 -0.25785577 7.4404907 -3.157499 0.7845907 -0.033133402 8.464273 -4.260899 3.4367285 5.347429 4.6890106 -0.3047205 -0.7566821 -3.6449056 -6.167927 -5.99519 1.1982477 -4.511497 3.8112068 11.137702 -3.1962142 0.51575243 0.020272493 2.4492793 1.2775028 0.8210193 -0.16278642 5.8264213 -10.312196 -1.9453495 -0.167513 0.96884894 -8.33499 7.684887 5.8439016 7.2619095 -0.43984202 -3.6355097 1.9489294 4.797112 -2.6429217 -1.2527193 6.612605 -0.7294772 10.741615 -6.4180517 -5.311605 -3.3371377 2.491289 -1.9716424 -3.8472207 5.3822346 6.1499987 -1.361156 1.1654693 1.7295446 5.2476506 -2.7449791 -6.8187633 -1.9114561 2.0981536 -2.060748 3.025533 -1.8435199 0.365874 8.533316 -4.9709435 -1.9793113 -4.870992 -3.184612 8.344275 -1.7749851 1.2560076 -0.7862334 4.894078 6.610289 4.8496804 1.011594 -13.689508 1.8985653 5.534769 -9.601926 13.153003 5.653408 0.3991498 8.896986 6.750364 0.045593068 -12.183993 4.2514386 14.091284 0.1421608 6.684457 0.5382917 11.869299 8.944638 -2.6249466 0.38623482 -2.1959279 5.941915 9.795404 -9.058804 -5.5775604 11.57653 -9.862805 3.5180936 6.38625 -0.33592814 -15.956096 0.81575865 -3.0606956 1.3823647 8.999646 9.0815935 5.756304 -8.705349 -2.1837752 1.099073 -12.643716 -1.7365321 1.9026561 -7.5216475 13.278403 4.6144714 -4.277749 -0.45072562 0.88626295 3.8003607 7.0650525 -3.220109 -1.3286642 -4.257925 7.9828444 4.8745255 1.8726703 0.45929724 -0.2520466 -0.68187505 -3.4331324 -2.6506207 6.4288373 -1.447962 -1.9625084 3.554569 1.084193 -0.75684637 10.228156 7.2892466 1.6546934 -4.565178 -1.0393661 0.9663151 2.4808912 -3.569992 -1.6318285 -0.9867735 0.39444017 -4.418916 7.2531805 6.4180527 2.9140296 4.590564 -0.08736008 -2.882072 6.3545494 7.078869 3.3717139 4.2806864 2.4041405 3.1575298 3.5537374 4.317851 -0.15838265 7.8274803 4.063255 2.100132 0.5367792 -12.289118 -3.0046484 0.10670728 -9.309993 -5.635369 0.82188106 -4.2084107 0.6154879 -2.7638876 1.1636817 8.664246 -0.076428734 -2.6968822 0.5592467 -0.94292796 3.2505505 -0.13250273 0.26704824 -1.6457398 2.3583343 -5.62791 -3.5255873 -1.2691683 2.6001241 -2.8118143 1.5275736 -0.6042514 -1.2939616 -1.996143 4.941771 3.2106447 6.299976 2.5527804 -1.0137419 3.665783 1.48582 -7.930775 -1.219293 -3.4179904 -2.565998 -2.165705 -6.925797 1.7904063 -1.2955474 -1.4976146 1.3192894 -1.8755883 2.1438622 -0.5943556 -0.7796403 2.5747442 2.7088928 -0.90481585 10.624853 -2.1534255 1.7139931 -3.1269608 -1.623425 -2.694293 -0.7778519 -6.0541887 -7.509596 3.3368406 6.48703 -8.037253 -0.74297273 0.5916536 2.83933 -2.0843756 2.2803338 -3.6503122 7.1770773 -6.309044 1.3448491 -6.6555405 -2.630106 3.7068138 2.068477 4.0066476	9a-(2-hydroxyethyl)dihydrothiochrome diphosphate is a pyrimidinothiazolopyrimidine that is dihydrothiochrome diphosphate in which the hydrogen at position 9a has been replaced by a 2-hydroxyethyl group. It is a pyrimidinothiazolopyrimidine, an organic diphosphate and a secondary alcohol.
10229054	-3.6643984 6.058297 -4.7777424 -2.4885232 -1.9173199 -11.192894 -9.333087 0.72669184 2.2123652 -1.554131 11.214118 -11.706512 0.4281509 15.407132 8.740185 1.2387505 10.040746 2.8730896 -17.846052 6.560787 -3.852281 -9.150748 2.105506 -6.9775324 0.6536475 -0.73322767 -3.1817174 15.4782915 -1.8431606 -5.963025 1.2233977 -6.3111434 9.514103 9.769057 1.6070246 8.749088 1.8828092 2.7843556 3.0884433 -2.7085717 -2.9292996 1.5784647 1.1178596 -14.951037 4.043425 -7.7800164 10.305724 -9.534115 2.8844817 5.262745 8.210123 -2.1564512 8.37564 8.895805 -0.008429132 6.297453 -10.521592 -4.3888307 -5.350014 -3.482851 -1.5772338 -2.924333 -5.1801324 7.091893 -0.8393232 -3.2003174 4.7135997 4.745082 -2.418746 8.552499 4.8233876 -1.5160463 -0.2595033 -0.028571606 -2.4293554 -5.2654123 -7.8945885 13.206673 15.765312 13.671959 2.73137 -7.6120596 -0.7051442 1.6379904 0.7819373 -3.5903916 -4.227804 -4.1040998 14.750931 -2.958948 -2.3043346 -7.488502 -0.57034457 0.2863329 3.1068819 6.061035 1.9415892 2.5348105 -7.190817 -0.9270648 0.7507643 -11.650371 -12.595514 -2.776215 4.865688 3.7835395 -0.35467446 -7.3477755 2.6351755 0.91050625 -4.5323653 -3.2208793 -3.43714 -3.3844573 9.582669 -2.9033759 2.2264538 -1.0667073 2.8358097 8.9907875 5.870842 -3.1997783 -6.6154356 -2.2498584 11.79052 -9.57724 10.466 4.9817185 -6.2500725 3.889582 3.0910358 0.4618383 -15.305618 4.263595 15.970404 8.631614 -2.3757477 -3.43302 6.2278104 11.620878 -4.779634 -4.015811 -3.0175312 3.0050159 10.476884 -12.040311 -6.512034 2.6756628 -9.143698 -0.15567787 9.907557 -4.038621 -20.587723 4.024958 -0.30036294 3.1527936 10.29364 -0.26591423 -1.9959306 -8.197764 -3.5596418 0.9231731 -4.647902 -4.7853293 9.140005 -6.6848507 18.040228 8.260305 -7.7868648 -7.6620607 -0.9069644 2.858784 10.572122 -5.449749 2.6274562 -2.9826713 4.8932304 1.7039484 -5.771748 4.3522487 4.9701605 -2.0071812 -11.83571 -7.1271048 6.2875915 -2.6641994 -12.721089 7.6638193 0.82505506 2.39059 8.081614 -1.2722117 1.8899684 0.10147622 -7.9234157 -2.662088 7.1375446 -8.030587 -0.19086711 -2.7214432 4.000826 -11.771539 4.4921904 6.2264214 0.9097945 1.3867868 -0.38402468 -4.670675 8.079745 3.1159065 -5.7090755 11.409646 1.878162 -3.07031 6.9546165 -0.72795475 -2.2613666 4.4560304 1.0096151 -1.6913517 7.847192 -12.809117 -8.30599 0.5646061 -6.6942105 -3.9763122 9.532832 -8.798757 5.336639 -6.0518584 8.223895 13.991867 4.844752 -3.0041342 -2.1227586 1.4153273 -1.7594953 1.0954285 -2.4885428 -1.7705818 -0.8672005 -10.581858 -8.729704 3.073633 -0.44867012 -4.096186 8.230427 1.4229859 -5.8533707 -0.31017864 3.0080552 9.175865 7.004547 -1.2084165 -5.728896 -2.183025 4.773479 -5.2282796 3.2731624 -8.766972 -1.0955982 -7.4101334 -5.052929 5.7996845 -10.125007 -0.69816613 -0.17730938 2.5886636 1.602459 4.298368 7.3110604 -6.741421 2.078552 17.707972 14.242111 -6.1706443 5.9485273 11.7406435 -0.98772913 -1.8183272 -17.873665 -9.243055 -9.449605 10.341355 8.025633 -5.680146 2.9162207 -0.9703203 8.252963 -2.249405 2.4609659 3.9127584 11.373209 -5.663886 4.4654655 -6.2254577 3.9334397 -0.880767 4.152201 8.18174	6-carboxy-4',5'-dichloro-2',7'-dimethoxyfluorescein is a fluorescein compound having chloro substituents in the 4'- and 5'-positions, methoxy substituents in the 2'- and 7'-positions and a carboxy substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.
25164066	0.25859517 6.559666 -6.5514708 -3.7322843 -2.513607 -7.619522 -10.996598 6.349238 -1.4875464 5.6171184 11.147307 -15.316769 0.1026672 17.864544 10.858099 -5.994763 11.088696 2.0434852 -15.103999 6.2348213 -5.1350904 -12.14535 -1.9915363 -7.0337286 1.6172032 2.462261 -4.0800443 15.170742 -5.026497 -15.027707 0.16335712 -4.45645 3.7809393 9.502449 3.04171 8.73369 0.5268379 6.718928 -1.2646521 -2.0299468 -3.9323423 4.5737395 7.828876 -14.83362 1.3369683 -1.8512768 10.374045 -6.895374 1.4918089 4.8335357 11.2871475 -6.7858534 8.8853655 9.464586 -2.2023249 3.9184732 -9.24941 -6.563549 -4.7506337 -2.4100242 4.86798 -6.844752 -6.1557484 6.3648643 -3.7248988 -1.1034908 2.9450018 5.2640915 -6.367031 5.770434 2.8397202 -3.4513197 -5.818744 -4.1414127 -1.155554 -6.4898553 -6.9231257 13.119161 16.582247 14.63229 6.1580596 -4.113401 0.82362825 7.9291716 0.77012336 -2.6517167 -1.3934944 -6.42236 15.945186 -6.684076 -1.7983812 -5.285604 -0.58344734 -2.0378816 3.4894385 6.4968114 2.8442268 2.3433447 -10.588551 0.04588829 -3.9751937 -15.483832 -9.678478 1.5138294 4.72255 4.3627734 -0.09621888 -9.202816 0.10937774 7.116333 -4.64227 0.653512 -7.373392 -6.711779 10.189455 -2.3825064 3.986819 0.31589696 4.679356 16.099459 8.143825 -2.655025 -3.8448396 0.8408789 14.357224 -13.986694 13.977832 7.1100593 -1.2671376 7.3779435 8.018131 0.20949857 -15.841244 1.4549361 15.2117195 11.196101 -1.276825 -2.7157795 8.86535 16.284834 -8.0154505 -0.29209045 -3.8139625 2.1011844 12.78877 -15.016 -9.498872 2.9479895 -8.752567 1.3952312 8.02118 -10.9886465 -21.779318 3.3750005 -0.6335004 -3.17346 6.959159 2.6992102 3.273935 -10.622946 -1.6003482 0.3428855 -6.851854 -4.6257014 8.673938 -3.436741 15.7468405 7.5561438 -10.324401 -5.029892 3.4994545 5.042117 8.66707 -0.45305204 1.9582484 -3.48488 6.277304 6.856478 -5.1772575 4.071833 7.0981445 1.3733578 -13.377582 -8.687889 5.5766897 -1.4861231 -20.14706 12.090596 -1.3860031 2.864707 11.561322 -0.28692952 -1.3306732 0.5212387 -4.765664 -7.870044 8.232672 -3.575802 0.81753427 0.40166166 3.1536672 -12.869345 0.35593283 6.9385743 -2.729388 4.161623 4.348411 -9.025245 9.120488 3.5819135 -4.280366 14.741593 3.9173813 -3.0738688 11.473234 -0.5128031 -2.5767043 3.4239902 -0.057888746 -4.408373 6.824692 -11.2260065 -14.224688 -4.810278 -10.654936 -1.8616623 8.268315 -5.4716806 8.281988 -4.696221 7.8530145 17.519726 7.111774 -10.885122 -0.5286212 -0.21997604 -0.98874325 0.3070771 -2.0903718 -8.694193 -1.2951165 -9.585754 -11.47483 5.685419 -5.658717 -7.6437607 11.586946 4.403109 -10.454601 -2.0890334 5.8769054 13.195534 8.32823 -2.4747941 -4.4568405 -0.82603323 8.284551 -1.9992957 2.0607526 -17.253172 -0.36112955 -6.778826 -13.143589 4.097167 -12.306865 -1.4865956 1.4909886 0.35964775 2.1886702 2.9281795 5.557789 -6.059741 1.4469273 21.747496 14.085714 -7.7967734 4.265092 13.479428 -0.03417924 -4.6173143 -16.592516 -6.802469 -4.0526657 12.791778 8.3507595 -5.8146834 -0.49221626 1.5425836 10.511659 4.4325852 5.3364673 3.7180407 14.237308 -4.7995834 3.2998078 -11.852522 6.3360395 0.99507153 4.4306583 11.579462	ATTO 590 para-isomer(1+) is the para-isomer of ATTO 590 cation. It has a role as a fluorochrome. It is a xanthene dye, a dicarboxylic acid, an organic heteropentacyclic compound and an organic cation.
10989402	0.6927373 2.5372806 0.062262565 -5.624952 0.272736 -4.1236897 -1.1206275 4.520802 -3.6738594 1.951295 2.576723 -7.491912 0.15064877 -1.9033874 -1.6379774 -2.9705727 -1.4336963 2.8140416 -7.174002 0.09421107 -4.5428414 -3.7403 -0.6104189 -10.102617 -1.9522444 5.6337757 0.77683276 6.402326 -4.4151144 -4.2427607 0.5611511 -3.5695918 -0.27693096 5.263175 4.8024054 5.1723995 -4.2981577 10.2824745 -2.3222399 6.15349 -2.4093416 -5.927414 -0.5940933 -1.6721255 -8.097429 -0.29366186 -1.8924803 2.6093433 -0.5346895 5.668849 5.022157 2.7534258 4.0638514 4.689885 3.4052184 -4.526682 1.8709489 -0.6751023 1.1788303 -2.8073676 -1.4647254 -8.970416 1.8150936 9.613917 3.3743932 0.26755115 0.48918417 -0.3013395 1.8148816 -1.3622837 0.4410627 0.26685327 -3.7496395 4.163014 -2.0400367 -0.6887812 -0.9799739 4.144175 1.179304 1.9357878 -5.443899 -1.9748342 0.13052124 5.154508 2.1250803 -1.7484553 2.2416983 2.7661622 9.067795 -4.000702 0.77472967 4.2732935 3.9182281 -0.42935446 0.76692295 0.04604976 0.42191577 -0.3229367 2.422435 5.4505186 4.0224686 2.6690505 -4.342605 -1.6681459 -5.7650843 3.605105 -0.38108832 2.1896336 2.1775439 6.1669855 -3.458407 3.3549206 -6.103287 -1.1333317 0.527267 -1.4405901 -0.54627174 3.3827803 3.597431 7.548378 7.213764 3.5858743 -5.861575 -0.18897858 1.6283102 -9.406228 5.1639624 7.9738064 -0.38355833 3.0671735 8.785221 -4.9044094 -3.3453538 2.1888905 4.806721 -2.3234558 2.7060812 2.5838614 11.314557 -1.2338536 -5.517299 0.9654376 -0.085932985 4.5618615 8.226156 -11.897405 -4.3818326 7.3875403 -5.8335123 1.3702015 2.246684 -1.2769635 -6.307512 3.077907 -3.347246 2.535408 5.1817946 7.963224 10.283307 -0.4362114 -7.5294414 1.8146833 -3.683128 -5.964033 4.6711426 0.38796923 5.3697343 6.653481 -2.8593369 4.899999 2.0953007 6.4057603 -0.56200635 0.4465281 -2.2875931 -1.0852623 10.337572 4.4833426 -9.659259 -10.207403 1.5533257 -0.06765346 -4.453057 1.5447026 5.9716425 4.0723605 -2.4743075 0.8982222 4.1849318 7.555364 3.0537777 9.458045 -2.2101974 -1.3519464 -0.80623794 1.1448927 1.3817502 5.5681577 4.165433 0.63241005 -5.676004 0.0065285265 2.6629677 3.545059 0.8836637 -6.380444 1.1829808 0.17823905 0.8684651 0.6330851 -1.6918995 -0.26298127 2.9419982 -6.7180924 1.1210208 -1.1504916 -6.1589236 -1.0451372 6.8553925 -2.7523055 -2.6903663 4.221302 -3.9632905 4.165281 -13.589771 1.3971674 -3.5187395 1.7577453 -5.4525895 6.1452756 0.109439105 1.7377273 -4.9076304 -3.4606514 1.0946234 -0.1359087 7.9485526 0.6862248 -3.215353 0.4534582 -1.4269084 -1.8175951 2.0420563 -1.3899895 3.293617 1.5854163 1.2088517 -2.163088 -3.734051 4.2262115 5.330814 -0.7806044 -1.635128 2.529497 0.32316577 -2.2949848 5.2113037 -5.3271394 -4.766562 -2.5920234 1.0560688 -4.869162 -0.37839434 -2.4640822 3.3257558 0.70772874 1.7789747 -5.444652 5.444757 -3.0691476 -3.8641703 -2.703584 1.1214416 2.385144 1.7492735 7.8004484 -3.1173267 -3.0119874 3.7499685 -3.8627474 -5.189386 -0.41868722 -1.1262046 -1.7923213 6.4923506 1.9924506 0.04243479 0.41420585 5.407378 3.8124588 6.8403788 1.2312715 4.9814434 -1.2477282 1.1419634 -6.9036803 3.9489949 -0.5244768 4.2385387 4.4020286	(15R)-15-hydroxypalmitic acid is an (omega-1)-hydroxy fatty acid that is hexadecanoic acid in which the 15-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid.
91861394	-2.473086 9.060895 3.8149328 0.7069978 0.9869939 -23.517277 1.5918518 -1.5581402 13.994326 4.8553 -1.8404897 -6.6171274 -12.596147 10.228739 5.866894 -2.0902188 6.5354114 -9.5797615 -29.627861 13.274895 -6.9788747 -17.413855 -12.299106 -5.0053973 -11.116629 4.066694 0.74234426 6.6640787 2.0911772 -6.2237673 2.781263 -1.2149478 3.7310088 10.568165 21.284744 -1.5454274 -7.3204303 11.3665085 1.3778284 -0.259602 -14.072775 3.8554518 -2.4797397 1.4644192 -3.2876773 -0.19473925 -1.7519473 7.559733 -0.9727327 24.258024 7.0344086 -3.7953382 11.28777 -0.18585467 17.113512 1.5685216 -5.5565796 11.002743 -4.885987 -2.3024077 4.0903363 -8.406271 0.6709246 7.08564 -6.5765257 -1.2101767 4.2092996 6.6697264 -2.1652143 -9.450872 0.81181085 6.1342554 -11.330371 5.10785 1.1147488 -8.250259 -18.610859 13.868816 -1.0676452 3.2630372 -10.334093 -7.995366 -5.7539887 3.5245495 5.723038 -2.1969807 10.587945 2.2487738 8.604624 -4.671019 -1.408101 -1.2460623 -1.3708737 2.5370522 -2.0923624 -5.953629 8.88875 3.8347082 0.91852915 -4.194164 11.706762 -1.3611127 -15.334583 0.42093462 12.826932 5.2974343 0.12071465 2.5630298 1.5422755 4.3662477 -8.292191 7.6498785 5.7863216 -2.903495 17.805544 -11.689727 -4.2914343 5.236477 12.103167 8.960187 10.8877325 3.4761155 -14.536291 -4.0099754 6.1617184 -22.603909 18.678143 8.196318 -15.647877 8.482748 -0.02991514 3.683322 -12.966013 18.30114 25.591312 5.220884 6.9581103 -3.8168442 15.55893 15.477237 -9.631657 0.10737618 4.8463845 3.9089565 24.788576 -5.6152415 -10.129211 18.661016 -15.108993 3.0264745 11.298718 4.8397665 -9.861282 4.0405817 -1.4061089 7.575856 21.881754 10.5913 21.300768 -5.733671 -19.566204 1.6336334 -9.132031 0.058292836 6.408513 -2.7186198 33.10289 8.377093 -10.970743 -1.0509583 9.313997 13.077893 8.681296 -3.1682835 -3.5427973 1.5628618 12.626968 12.5755825 -2.791184 -1.6714243 -13.829513 2.6011033 -11.559106 -1.4532721 1.4765987 -5.1120043 4.722632 -10.649268 4.635678 -1.8965982 7.0353284 6.294273 2.5526352 8.37698 0.8776435 8.903968 1.2865801 0.91781694 2.385081 2.2426984 1.8737879 -1.7128055 6.910825 15.003371 7.116435 -0.8840437 -4.0894313 1.0431271 -0.40929344 9.2084 2.476845 -2.3246229 -9.482252 -4.5672565 -6.576528 9.719685 -0.9182108 1.2447569 4.7062917 -8.211952 -3.1413767 -3.7923524 0.9938001 11.367274 -4.7188087 -12.615518 -12.252957 1.2888331 6.2907147 4.5164437 0.5782281 3.2498071 4.3481855 3.3641632 -3.9011886 1.1840214 13.414605 -0.8013664 -15.215281 -7.0047364 -5.358381 -3.0793128 -1.8223312 -0.8745746 9.686994 3.3291037 1.8517839 -8.347532 -2.108128 -3.536234 3.7633185 3.5211272 -8.536939 8.346976 8.883628 10.801136 -0.1716196 -17.846174 -7.4030914 5.521812 -9.954629 -6.0751324 2.648861 -1.1024253 2.768917 -5.030993 9.094913 5.82149 10.814197 -0.852202 1.0682517 0.4093732 0.43037328 -0.43485463 17.497957 16.265362 -0.8558533 -7.9721484 7.7258167 7.56018 1.8110062 -5.332975 2.430099 0.42599165 10.704378 -10.709496 -7.589761 -5.274238 13.965557 4.393189 3.6192281 -7.444957 19.848244 -1.6456566 4.6048436 -16.34386 -1.9311459 -4.5845556 8.1173 3.9864538	Alpha-L-Fucp-(1->3)-beta-D-Galp-(1->4)-D-GlcpN is an amino trisaccharide consisting of alpha-L-fucopyranosyl, beta-D-galactopyranosyl and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a primary amino compound and an amino trisaccharide.
11740874	4.6612544 4.912083 -3.4674249 -1.464614 -6.48792 -5.3384233 -6.5137606 -1.631838 3.170771 9.140197 9.516748 -5.483847 -1.6998687 11.458393 3.4151127 -0.67613614 12.8581295 -2.1827927 -11.864795 5.2264867 -4.274841 -12.770665 -10.0823965 1.8988146 -8.814056 1.377376 -1.1993897 15.973815 -0.035419524 -8.509043 0.718749 1.0711992 -1.1281688 6.055589 10.590427 0.68090576 -1.3130507 5.1604714 -4.58895 -1.1257575 -4.889278 4.9868407 12.511427 -4.4852433 -0.53785396 -4.082403 1.8546983 -3.1780565 -2.4842145 4.490601 6.2394867 -6.7451725 6.255483 -0.21591005 2.9034095 9.464443 -1.7038981 5.796366 -2.346093 0.019971948 8.09845 -5.8975806 -4.151956 12.18858 -5.120157 -2.569904 4.9208956 6.046286 2.6332197 -3.4437993 -5.476783 1.1260328 -7.5485888 -0.5459514 7.0462184 -4.8296566 -2.038122 9.730123 5.1325564 5.315949 -3.2449982 -2.0053015 -0.499764 9.342923 1.7740293 -7.759396 4.617082 -5.354276 13.452973 -5.3777986 5.001385 -1.2194886 -4.082758 2.3034391 -4.246458 7.4727073 0.23861346 1.7561818 -4.110876 -3.9374325 0.5771021 -12.679401 -8.66905 -0.6986514 7.321908 5.112837 -6.425144 -10.442401 -5.9848022 8.601516 -9.502235 3.4686742 3.9523675 -1.8026569 8.970256 -5.222823 -1.9474696 -2.171211 5.5187197 8.519923 1.9940479 3.8072894 -3.790139 -2.523915 9.680408 -12.907616 11.100811 4.7059245 -3.9330778 11.2371645 2.6928897 3.656566 -10.4338255 3.6867638 10.32839 3.7646158 6.0036025 4.4978185 9.649586 9.825226 -4.9602027 -0.809589 -0.7549161 5.5160985 0.28488135 -6.5439606 -7.259344 5.0369215 -4.875853 -2.540191 -5.135706 -3.2784111 -8.076134 1.8315029 5.3983846 -3.3302655 5.8320007 4.385464 5.8895006 -4.754589 -5.583676 2.7805347 -7.7740283 -5.0390034 -11.439419 -1.1823874 9.675311 3.1370578 -8.808178 -3.6308172 1.0493351 4.6812744 0.7357941 1.6564434 -3.807771 -4.132056 0.3394351 9.547385 -1.0769191 4.0261297 -4.391017 5.880681 -10.443558 -0.64648277 5.0990357 1.4983934 -6.9273596 3.8725257 2.3259172 1.8622371 8.374938 5.336798 5.509623 -6.229881 4.4850516 0.22555041 10.140616 -0.673623 1.6779051 2.8386295 2.5840366 0.2503273 4.727532 9.2745 4.869546 6.0104146 5.825051 -1.609228 2.2483418 5.802778 -0.049178302 -0.72656476 -4.897777 -8.151826 4.5331807 1.6945187 1.4540505 -3.2443156 -1.6276808 3.361174 5.852416 -6.9373064 -4.7670026 0.40883696 0.04921913 -7.018144 -0.5678151 1.3418181 1.0969754 4.966414 0.41582462 0.06974736 5.0185356 -2.878412 2.3696933 3.4293876 3.0739036 0.50520605 -2.982679 -11.011552 -4.3898044 -0.16435479 -6.990146 3.2034752 -7.0720553 -4.6928186 0.80559576 5.7380614 -3.5138986 -6.7767005 2.8368185 0.990756 -2.9376285 1.6925093 -0.7189727 7.702406 5.088506 -1.4851744 2.7669063 0.7586024 -7.6218243 1.7024728 -4.639411 1.7083741 -6.4826984 -6.1284695 0.40196508 -2.524147 4.426058 -2.3439486 -0.67744493 -1.839406 -3.8228521 9.255395 8.817647 -2.0991957 -2.06277 1.398518 -3.7770185 -6.456499 -12.154847 -3.469403 0.9418013 4.008635 0.23768964 -7.6768904 -13.158401 0.8198333 10.161312 4.862009 3.5311143 -2.520827 14.4535265 1.9543188 -4.887036 -11.783015 3.4483073 -2.9492617 1.6108614 5.6021514	Algestone acetonide is a cyclic ketal that is the 16alpha,17alpha-acetonide derivative of algestone. It has a role as an anti-inflammatory drug. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a cyclic ketal. It derives from an algestone.
12164856	-0.39756918 1.4351665 -1.2953852 -1.8896593 -2.5443287 -3.1975973 0.054257423 -0.023546651 -1.3201299 -0.40911922 1.2239877 -4.1312885 0.20317891 0.353464 -1.1722219 -0.6689222 -0.8770331 -1.2237341 -4.0595193 1.964691 -3.12892 -2.4662783 -0.69349295 -2.1224267 -1.9248211 0.2743624 -0.04649376 1.7647198 -0.6524419 -2.1194024 0.69351757 -1.1201414 0.05582793 2.972812 2.6958086 1.7106104 -1.3117343 0.9573172 -0.4085492 2.6176283 -0.8367905 0.34653687 -1.1708102 -1.5047699 -2.711193 0.068095185 0.3358527 0.8627983 -0.61895204 1.9975305 2.2033458 0.93714863 -0.7692225 1.1520816 1.0654564 0.8973909 1.3139913 0.36282673 -0.15146047 -2.0080109 -0.9399047 -2.9184072 2.5249715 3.8657906 -2.4150915 1.5645963 2.5844467 2.2320662 -0.6061602 0.08780413 0.17927936 3.2183714 -3.379895 -1.6197844 -1.234941 -0.9551967 -1.9425174 1.1981472 0.27754205 3.4508197 -1.8084816 -0.17093733 -0.92978394 2.8507314 1.3491542 -2.5268393 -0.43519124 0.9740491 2.949253 -0.19616225 -1.2190571 -1.3162688 -0.86335486 1.4796015 -1.0132488 2.7198405 0.08747594 0.89359665 -2.0651233 0.3242056 1.5470027 -0.43325052 -0.68387324 -0.748603 -0.10771566 -1.4447063 -1.8027514 0.59520006 -1.5005883 0.45045316 -0.43526682 -2.7285905 -2.3601 0.057012893 0.35671702 -0.5899552 1.5233424 2.1491647 1.0672833 2.073414 0.04827267 0.2915216 -1.8819313 0.27101952 0.067851454 -1.6364955 3.393386 3.2111318 -0.6987466 -0.90271705 3.2451892 0.120493665 -2.5423033 0.8124687 1.9919674 -0.26800054 -1.1647807 0.8323929 4.5260687 -0.5712718 -1.2828209 -0.2937843 -0.8599001 1.1850863 3.0706346 -3.982291 -1.5910155 1.2830157 -0.845115 -0.0019792123 -0.31205416 -1.277489 -3.3465273 1.6886787 0.8539879 0.05660116 1.7456234 1.3869205 1.1723397 -1.2358826 -1.0418341 0.041965365 -0.17131461 -2.4004762 -0.7363827 -1.6963133 3.5091407 1.7387307 -0.6574409 -0.5004771 -1.3008288 2.6135972 0.73577315 0.96337897 -1.0526342 -1.4024559 3.7061105 2.528226 -3.030095 -4.05443 1.5209019 -1.0973406 -2.1726317 0.60501647 2.4353406 1.4412117 -1.2893761 0.6180793 1.6384966 2.009105 2.3836827 2.2992804 1.4380324 -2.5773942 0.36211383 -0.69672155 1.4566761 1.1860316 0.6126328 -0.8711494 -1.4532108 0.88228524 0.7967958 1.3105824 -0.4179813 -0.28012836 1.7399186 0.02891884 1.7155603 0.5024488 1.2722508 -0.7983383 -0.9850501 0.9909715 0.82257557 1.404156 -1.3647332 0.55955714 1.8552305 0.3937912 -1.0771523 -0.23604248 -1.733469 0.88687456 -3.8287168 0.26881602 -2.0223982 1.0201936 -2.2218022 2.2081826 0.82639265 3.0275302 -2.1608984 -1.2693515 1.6322477 0.22911522 0.9054332 -0.24570319 -0.4230724 -0.8275494 -1.0351554 1.2692025 0.8812537 0.41332367 0.17107008 -1.0848745 -1.2975632 -0.63394374 -1.6663122 -0.6649665 1.9224128 0.6344279 -0.873351 1.4140544 -0.7610395 0.46335524 1.082746 -0.6512387 0.7288531 1.38223 -0.38821954 -1.0581166 -0.6054338 0.84446543 0.82322365 0.9817775 2.035563 0.34354156 1.2908187 -1.4601464 -0.46407813 -1.0141379 0.03786847 0.92353225 2.4874196 -0.4058368 0.4411326 0.12331961 -0.7230833 -1.2477944 -1.9653999 -0.30844417 0.02036263 1.5001903 2.3281567 -0.6854416 -0.32529056 0.76337534 1.0212728 -0.38282824 3.5883815 -1.0875782 2.0135388 -3.3346953 -1.9431326 -3.3253393 -1.2926675 -0.036015358 0.828657 0.7879754	((13)C5,(15)N)-valine is an L-alpha-amino acid that is L-valine in which all five carbons are (13)C isotopes while the nitrogen is the (15)N isotope. It is a L-alpha-amino acid, a valine, a (13)C-modified compound and a (15)N-modified compound.
11238532	2.4512274 7.2889752 -0.61038566 -7.3626914 -9.519806 -11.823503 -5.952624 0.9053507 5.0933614 9.258821 6.2926645 -4.200083 1.5218335 10.014602 4.424416 -2.8303537 11.574922 -5.3858 -19.918621 5.368654 -2.1093671 -16.448647 -8.189285 -4.11591 -11.579027 -4.679417 3.1268752 18.593803 -0.864534 -9.012062 2.6493998 -4.2674656 -4.516691 7.5791945 17.19377 0.42525053 -2.4785423 11.041641 -0.61714834 -0.547704 -2.9885716 7.9621625 5.662095 -7.5515313 -5.004616 -6.4460416 -0.7587467 2.675918 0.7093903 13.158539 13.076413 -7.2572575 8.6357975 3.8567555 9.545008 2.6753492 -4.6071186 4.32389 -3.7730188 -3.0536113 5.3467565 -7.621106 -1.3898034 17.768007 -8.638331 4.279917 7.8135204 1.0020174 7.533777 -5.0438037 -1.583983 7.348614 -16.169622 3.0291395 -1.0059539 -3.3214917 -17.371988 12.478098 4.430906 9.822161 -11.161475 -0.43352625 -1.7584294 10.162277 3.8256555 -7.1514716 3.7637267 -4.05989 14.9109335 -4.651422 -2.4167972 2.7023256 0.6997362 5.6657624 -4.606147 0.7393839 8.399098 3.2174566 -1.8908944 -7.0056796 7.550318 -7.92296 -10.66184 -2.4599836 1.372799 5.4363575 -4.1113477 -12.506929 -1.9066035 9.184661 -6.526599 0.64987534 -5.6354704 -1.7949679 7.6668553 -5.6089144 -0.77690697 6.836428 9.701384 10.198887 5.2301874 1.7619439 0.43225253 -2.826323 7.4737206 -21.532686 16.563 9.142097 -4.905951 10.121953 7.386116 0.2367756 -16.949076 12.043833 16.838377 4.1134787 0.4220436 0.9792693 19.24214 13.89468 -7.4504733 -1.9015377 -5.6276116 3.768971 13.440297 -19.498577 -5.074649 8.480444 -12.394045 -0.63101393 -2.4905126 0.4588249 -17.0572 6.7549987 6.5693965 -1.0670415 9.349769 11.538147 17.924326 -8.099537 -16.607058 5.138821 -2.8595552 -8.914264 -3.548579 -0.9998644 17.174915 12.418346 -17.057306 0.22023493 6.526177 17.441713 1.0946985 6.790482 -6.1706314 -5.1292644 9.684915 14.168548 -5.4131856 -5.582349 -1.4492021 1.6261554 -12.208823 0.4757441 3.9697337 -2.9875057 -12.752859 3.414904 3.1122217 3.0575483 9.868195 10.754913 4.350858 -1.0824597 7.528117 -0.92646706 12.472359 0.5862896 3.4185674 7.208204 -2.4109807 -1.5305882 5.3074875 13.421699 0.5429789 -0.13609326 7.9539714 0.23859315 6.8771243 8.279911 0.54520214 -3.0531464 -4.833951 -10.213931 -0.56205904 4.9435697 -1.5164673 -1.5416179 7.4723344 1.5361532 0.02449429 2.9565213 -7.171809 7.0627146 -9.505387 -2.0010943 -6.9657583 7.41486 2.1189356 7.114462 5.86542 5.946245 1.3953506 -6.747963 3.1864274 3.5565517 7.627388 -3.2530437 -10.924342 -9.439659 -4.471466 6.560503 -0.18052977 -2.2071323 0.57486343 -1.6753714 -1.7383494 0.23766592 -6.7600307 -4.911816 3.001038 2.9756522 -6.704697 1.4843593 2.9543571 4.8899436 2.5882869 -7.26257 0.8615916 4.0332017 -5.736099 -3.8283567 -3.6887758 -5.4704895 -3.7522187 1.6169261 1.2648569 2.9280837 6.5830436 -3.9432666 -0.9179575 -6.379081 0.032145783 10.314062 7.3465486 0.3110967 -1.4824481 1.4466044 3.508356 -1.7054414 -15.329855 0.90991735 -3.7814147 4.75579 3.6945465 -6.305605 -4.7118373 -4.10474 9.195676 5.2800193 9.653002 -1.4528683 17.875397 0.10806015 -3.196216 -18.689629 1.0689828 -3.6616132 2.8009152 8.101807	Caseargrewiin C is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid and an organic heterotricyclic compound.
5312495	2.705493 5.1910276 1.1384499 -5.2347064 -1.2650377 -3.3916328 -4.0896993 2.460567 -6.7775087 5.8940516 7.7122564 -5.1112766 4.0775414 0.48586178 0.837792 -3.594258 4.157982 5.4454455 -8.967065 0.98160744 -0.71773255 -1.5787572 0.68727136 -8.979772 -3.535064 4.650714 1.4157174 9.941068 -4.614214 -5.733713 -0.3160242 -4.160529 -1.6848105 4.975608 9.911234 6.356502 -1.1106218 8.830206 -0.6505001 5.246363 1.1858596 -7.187804 -1.1531088 -1.880988 -7.9517694 3.068257 -0.46068907 1.9309579 -2.0723693 3.577952 5.994968 4.2884727 6.497605 5.6128597 1.7953833 -5.4269824 -1.1308212 0.11017798 1.0110719 -4.177526 0.47994027 -8.225553 -0.59650326 10.92307 2.9517171 1.0953071 1.2032632 -1.0191193 4.6391063 -6.5204773 3.29759 -1.123991 -4.245787 2.0009308 -1.1769626 2.0944188 -2.3107405 6.742439 3.9567497 1.4179691 -3.8775344 0.24479699 1.8996987 8.583865 1.160306 -0.6993174 -0.98348516 0.52710104 9.2232485 -7.1496167 1.7517462 3.6989713 7.4709888 -1.9340427 -1.2346399 -1.1354495 -0.12230605 0.45547175 2.7977958 3.4071126 3.1132066 1.6027889 -5.041254 -1.286845 -6.516035 5.2466316 -0.4797626 0.41315156 4.226506 6.1227007 -4.108717 2.2927623 -9.607993 -3.910791 -1.7132069 1.1081861 -4.853157 5.8733764 5.160402 8.510434 10.905538 1.2620093 2.2827752 0.4995254 6.214713 -15.265506 6.74634 10.953428 -3.8236606 8.221525 8.955563 -6.5031877 -3.6983297 1.9588037 6.700677 -3.6832275 2.6626177 0.8226859 11.165591 3.3958268 -3.7301698 0.8580707 1.8787868 4.1074953 7.34564 -13.811356 -4.0461073 7.9661036 -8.002332 -0.44951826 -1.1395988 -1.9485296 -9.089971 2.6346087 -1.8961842 1.7254525 1.6122246 7.531145 12.771157 -2.6376488 -10.55223 4.696991 -1.9305791 -4.8991785 7.1744447 0.25076717 2.696258 8.783506 -3.916146 5.3936577 1.8977406 6.1824694 -0.13263679 2.9509056 -1.0506203 1.4943694 10.478885 2.9585474 -7.0403886 -5.721599 0.839129 1.6120253 -3.8557258 0.64549494 6.804983 3.3164477 -3.4259088 -1.1229706 3.6335816 6.165446 1.5153915 10.279134 -0.036855146 -1.9620744 1.8126248 4.128828 5.057478 4.1877637 5.200802 2.109767 -2.1947606 1.5855703 2.285058 0.9004197 1.641762 -4.883352 0.8049895 -2.8052912 2.4467268 -1.1244353 -3.694101 2.743217 5.2974133 -8.968856 4.003657 -4.130102 -1.1352516 -5.316998 6.6982193 -3.6856914 -3.4359443 8.591664 -5.5214167 4.590996 -14.40104 3.9474092 -5.996361 -0.2867298 -4.1789837 4.5296183 3.479549 1.1736302 -1.6523675 -4.236914 1.7220613 0.36322486 8.835086 -2.3649545 -6.0416484 -4.438787 -2.5956633 -1.2192771 1.4894716 -1.3064562 0.2141751 3.253119 -0.6330612 -0.26698312 -4.251934 9.86902 7.411389 -0.13267681 -1.4114661 2.1265824 3.2226408 -4.349598 8.685935 -3.7806997 -6.7784038 -4.864843 3.1933975 -4.853704 -3.6350026 -2.9575958 2.2839947 1.9290416 4.6725817 -4.0833206 6.8838887 -2.6674857 -4.4897118 -2.3072336 0.69829595 2.5563238 -1.5133921 10.735355 -1.7155585 0.48502445 5.803354 -4.5984874 -6.523239 4.6686883 -2.2819266 -0.15767966 6.4015284 5.7424383 1.075716 -3.9395764 6.4663105 6.9327183 5.2483215 1.1786689 4.444472 -1.0656579 3.414841 -1.9297589 3.4850578 1.1581606 1.5748117 2.489619	(5Z,9Z,12Z)-octadecatrienoic acid is an octadecatrienoic acid having three double bonds located at positions 5, 9 and 12 (the all-cis-isomer). It has a role as a plant metabolite and an antineoplastic agent.
135911923	0.97642326 9.232851 -0.03459986 -1.3079123 1.9238586 -11.186196 -0.980833 6.4866457 4.6151557 3.8704965 6.3758616 -6.324174 -2.6778877 7.0089617 2.0654426 -4.5203075 2.7489555 -2.2259386 -17.297901 6.5799656 -7.6954556 -10.836433 -8.878339 -4.2887597 -7.818225 1.2833626 1.5115887 4.649326 -0.89026374 -5.974056 -0.081436865 -1.488419 3.9950893 8.281602 11.755936 5.9116964 -0.004135415 5.566931 1.3923429 -1.0147638 -4.6055007 1.4561529 -2.991571 -2.9922476 -4.610665 1.764143 3.8750682 1.0684882 -0.94840276 6.7524867 8.154703 -2.2734127 6.230836 3.9382005 7.35585 -2.4346201 -0.9454501 -0.20576364 -6.418392 -2.9459958 3.043279 -0.47693938 3.2761254 2.8481913 -4.0292816 2.7620475 2.724429 5.3785176 0.18410096 -2.8808322 2.0165365 3.5240731 -9.336023 0.022871029 -2.0781603 -0.21955487 -9.627702 6.717661 3.2461092 5.1470904 -5.1247654 -8.45841 -1.010441 2.429682 -0.25397295 -0.96208656 5.3178077 2.703418 5.068387 -2.5265856 -3.9886093 -0.40523246 0.88070023 2.1773648 -3.2900534 0.7560674 7.236355 -1.215977 0.33676815 -0.47146606 4.898671 -0.26758677 -9.098794 -1.2291744 3.5606825 -1.7136321 2.5937974 -1.3406917 3.19667 3.97543 -8.456861 -1.377998 -1.5698953 -1.8583782 10.440396 -4.0587907 0.49863088 0.5099629 6.4255357 6.667873 8.684581 -1.8221768 -12.887144 -2.8117545 6.70716 -9.58248 14.366944 4.614134 -4.5986085 7.0723743 4.6835666 2.2288198 -10.073717 9.911684 14.084359 1.1620259 5.280382 -2.9020727 10.87882 10.164611 0.99700737 -4.034588 0.49029204 7.374972 12.060447 -3.9953108 -3.9188144 12.748045 -10.238573 -0.07061231 7.9286413 3.2481802 -13.233357 -0.7557924 -0.6262649 1.2352175 12.067873 4.6777287 7.6954346 -6.5816875 -7.3254933 1.1758924 -10.069231 -2.7984898 5.9955754 -6.437428 14.419658 5.762264 -6.8002915 -2.4479246 2.9672232 3.5710049 7.474129 -5.427684 0.49011692 -1.8430022 8.259135 4.122964 3.8657603 0.67184806 -2.9729266 -0.35870653 -2.8429966 -1.5724367 3.6455386 -3.8140795 1.1227561 -2.9153728 2.407439 -3.1188824 8.011995 4.5523257 0.5760113 0.91175425 -4.8754168 3.3482325 1.1328659 -2.1623828 -2.0998611 -1.2215369 -2.4657092 -6.2269797 6.0151563 8.584199 2.6579843 3.3708408 0.19581239 -0.93866634 5.592805 5.235991 0.36411664 3.9244978 -0.7132307 2.5462537 0.19388193 3.7488618 1.2806259 3.5670786 2.1613193 -2.2504342 -1.705696 -7.2508388 -4.6460476 3.5166755 -5.1481533 -5.8762946 -0.79513407 -5.0180664 1.2924675 -1.8474878 -3.804235 4.6010027 -0.24416485 0.4394531 -1.600497 -0.20359504 7.428988 -3.073373 -0.6773623 -2.0005488 1.8498948 -4.599719 -2.4069047 -3.0276697 5.937563 0.73633283 1.9569126 -2.0728753 0.91263574 1.574297 4.601293 2.2768493 1.9219934 3.4599867 0.33043206 4.4140315 2.2413094 -11.011104 -0.94334877 -1.213961 -3.0153925 -3.7927163 -2.0363922 1.4702446 -0.7893194 -1.0143647 3.557891 3.6449516 4.965247 0.851573 1.1707377 3.7430322 4.4564505 -1.0002168 9.736675 3.9675732 4.6208506 -4.2359724 3.697967 2.7991 -0.27898848 -5.284749 -2.7850034 1.8120054 5.9122553 -6.621356 -1.5054326 -2.197889 4.990992 -1.4828435 3.8653219 -3.5880942 8.671154 -2.5956995 1.1819471 -6.6959796 -2.7098737 2.2954981 1.772788 3.349786	2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-) is the dianion obtained by removal of the two acidic protons from the phosphate group of 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate. It is an aminopyrimidine, a pyrimidone, a N-glycosyl compound, a ribose monophosphate, a member of formamides and an organophosphate oxoanion. It is a conjugate base of a 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate.
20351642	1.2229612 5.5536294 -1.7900089 -3.6898434 -1.5141591 -6.7973995 -5.5593257 3.334935 -3.907198 2.6585832 3.8316967 -3.9078193 0.11551782 3.4524522 0.8015546 -2.1826606 3.292924 1.6404943 -3.800097 3.9685173 -4.8859987 -0.28708774 -2.415668 -6.4298434 0.24417666 -1.2722834 0.15368807 6.3209805 -2.7188535 -3.7054281 -2.441253 -1.573406 2.0993872 3.1121402 0.22842698 3.096182 3.4571054 1.7842896 -0.5240772 2.900389 -4.1517773 2.5750053 4.2620773 -1.5318811 -2.2648056 -0.9263033 5.6411104 -3.4887273 -2.570159 0.34340018 7.039212 -0.33236074 2.3201747 2.4320364 -1.6328666 -0.539688 -2.2600567 -4.351513 -4.7229486 0.5423896 1.8947266 -0.23469025 -1.3579321 1.8041098 -2.155219 2.9334965 -1.3737125 0.04216842 0.024248585 1.9859785 0.35777858 3.8009999 -2.4565175 -1.0337894 -2.0886686 -2.8523924 -3.2970412 3.85855 4.650286 5.4047413 0.6679409 -5.5925884 0.91452533 1.2241552 -0.628942 -3.5936604 1.41986 -0.642828 5.2487903 -1.4754283 -1.3963536 -4.1660895 -1.4318417 2.7771883 -1.893246 2.4743195 -0.8438157 -1.4658016 -6.365243 -0.71943796 -1.3029293 -4.702043 -5.171624 -2.3434489 2.2823212 0.33869034 -1.1674306 -5.293238 -0.47961813 2.7982643 -0.49426693 -3.0468457 -2.47163 -1.2362943 6.466779 -4.3014727 3.709304 1.3383673 1.8027332 4.0444126 0.5014765 -2.5405324 -4.045066 -1.2324948 5.9387345 -5.098085 5.455326 4.858819 1.4355483 1.4006451 5.0373573 0.5997927 -8.491148 3.0084767 5.7370863 3.0419812 -0.038196057 -2.9833536 2.138558 4.02127 -1.2085627 -0.62663466 0.6592383 3.9583645 7.312652 -4.2621956 -1.6214176 3.6858037 -3.2808125 2.2071788 5.975659 -3.5697174 -7.7366643 -0.28115463 -0.36297196 -0.9156347 3.3866472 -0.17654157 1.6819011 -5.3661494 -3.5683076 -1.063644 -4.6779585 -2.524773 1.0833989 -5.6732125 9.47753 2.8429277 -4.0111985 -2.635388 -1.5611957 -2.625577 5.8724575 0.09026839 2.8336794 -2.7416227 2.065039 2.118403 -3.3035755 0.36205027 7.464853 0.6739136 -4.451744 -0.5677964 2.5547476 -1.3889323 -5.57028 2.5625825 -1.6781855 1.5974598 8.014303 -1.1037621 1.0504906 -1.8649318 -6.2918663 -0.763433 3.871966 0.011280328 -0.94689435 -0.0007635057 0.17186221 -6.8426657 1.1866894 3.7294028 0.76511896 2.5294392 3.656618 -1.1800786 4.8723717 5.1108127 -0.027472794 4.679793 1.3935481 1.7054685 5.8369393 0.77975696 -2.5500076 -1.0557413 -1.1129957 -1.2873008 4.0779815 -6.0974693 -6.1018863 -2.9124837 -5.848789 -0.5920462 4.196799 -2.158114 -0.49789083 -1.6841391 0.7008319 5.753853 1.3783987 -1.5525498 -0.27173042 1.0313313 -1.5693605 0.1454759 1.6234949 -0.5232308 0.80091894 -4.9025 -5.138869 0.62201476 -2.8107834 -3.9214845 3.223834 3.1880522 -4.748791 1.5588222 4.870271 5.6487513 3.1219602 -1.0325722 -4.0670333 2.145519 4.409076 -4.0810065 1.1154954 -5.830463 -1.727244 -2.2038243 -4.6361856 1.934771 -6.7065077 -1.254477 -2.6595697 0.73528755 2.0116475 3.0176396 0.7573381 -0.40000486 2.918762 7.616328 7.6687403 -4.5951242 1.7116865 1.8451674 -3.9711623 -1.3409567 -6.865345 -4.737229 -4.1622787 3.0617673 1.2367259 -3.5951557 2.4703996 -1.0342836 3.066297 -1.4497836 3.7440453 0.26351756 6.4354115 -2.5025349 0.9049556 -5.0787835 1.0765442 -0.24413216 2.074176 4.542069	Ketorolac(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ketorolac. The major species at pH 7.3. It is a monocarboxylic acid anion and an amino-acid anion. It is a conjugate base of a ketorolac.
118796925	-0.027970817 4.607178 -3.6682878 -7.3092313 -5.625614 -3.573257 -4.852036 4.4785733 -3.2661877 7.0894704 7.684441 -5.868436 5.1820974 7.1466446 4.8491197 -8.008598 4.648739 0.22013018 -12.59085 -3.1182728 -0.33816254 -6.093695 -4.7331986 -6.7906504 -3.2109683 -2.1580007 0.88697755 13.748558 -3.674724 -8.613055 -2.7829118 -2.08586 2.9496899 2.4861746 7.0995045 5.622833 0.28298512 3.95 0.7418296 -0.6441749 2.9772363 -0.9595494 3.0474553 -8.492423 -5.9593525 1.816017 3.7844825 -0.82859623 -1.9505332 2.6928446 9.109851 -4.588457 6.6409016 8.41294 1.4452285 -0.47469646 -5.571738 -4.9989095 -2.9019475 -4.222427 5.0129595 -3.7652001 -1.662905 7.952333 -5.278871 4.803088 2.1688945 -0.7752284 2.444092 1.6075387 3.1485481 2.855566 -9.108447 -0.30785602 -2.1283042 -0.25489983 -6.5669217 6.1792326 6.21654 2.2092948 -2.2216992 -1.8240691 -1.1278827 5.4825506 -0.3220752 -1.128401 1.9101454 -4.6302814 8.432023 -2.9859526 -1.637984 -0.62065685 5.3744917 -0.160178 -0.36201435 1.9710518 4.6647553 0.97329044 -2.096565 -0.7933223 0.44346562 -4.560411 -7.939471 -2.6722455 -0.6135906 3.7102091 0.8123059 -4.0279427 3.628522 3.773443 -3.261275 1.0390359 -9.109956 -4.0987864 2.0806856 -2.634701 -0.7144642 1.488136 4.0665407 12.166044 6.078605 -0.32101226 3.7010798 3.2359247 4.6721134 -14.129212 8.094866 7.7834578 0.15522806 6.3394766 6.6094055 -1.7118504 -10.930685 3.4292278 10.6777725 1.5945953 -0.8522405 -0.24482435 13.617141 10.103169 -5.8479066 0.9196803 -2.101274 5.9643173 8.490603 -18.068659 -4.801587 2.6874456 -10.432006 0.4348969 0.33377022 -3.6661787 -17.998482 5.9569054 2.5613818 -2.1107981 5.09501 7.760127 9.350742 -8.28325 -8.105936 3.4596896 -3.425437 -6.6745076 4.0283237 -2.6412203 7.325484 8.594815 -7.7872934 0.028132185 2.8883486 7.3200607 2.126478 2.0089235 -3.0485897 -4.1657906 10.05716 6.4945917 -5.4744196 -3.14516 2.5750263 0.18438876 -9.846059 -3.1249716 5.9266515 1.6362779 -10.546751 4.9113503 -0.9565592 0.89944446 5.1142616 9.100447 2.256995 -3.4573689 -0.88264257 -1.4017081 8.6374855 -0.7699688 2.09623 3.990498 0.44930127 -5.209618 3.7420309 6.3358564 -0.18995075 -0.1237968 3.9486196 -6.355598 6.2632794 1.4870536 -4.5258894 7.3958883 1.629871 -6.1344957 6.827287 -2.0058153 1.3372291 1.9859239 5.2009745 -0.6879944 2.2742476 1.3822622 -7.158684 1.3726529 -11.3670025 3.6470916 1.0663245 -0.4623018 2.0000594 -0.014479399 2.8868284 6.1362195 0.24307379 -5.28587 1.836865 -0.6548619 -0.6573024 -4.0002723 -2.944698 -7.5797453 -1.1478754 -1.8631555 -4.572571 -1.36942 -3.1359844 -0.07314125 2.6089423 0.65478486 -6.1615934 5.1246586 2.8800578 2.7992656 3.7653987 0.83956796 0.23148246 -2.285821 4.603313 -4.2025347 -0.5914686 -6.344592 -2.4590611 -9.042463 -7.675514 2.0998962 -3.0752773 4.0810213 2.453178 4.1773376 3.1407197 -0.6222003 -1.4779869 -3.008885 3.2481372 10.230576 3.6144204 1.5979213 2.3237865 7.3329167 2.7563376 -2.0925255 -12.093243 3.0393076 -7.616255 3.4875162 6.588363 -3.4279847 -1.2835149 0.45804957 9.946012 7.1791515 7.2195516 3.7053149 8.201912 0.58853585 0.5473651 -7.560492 3.1710572 3.9903784 3.3331435 4.196091	3-farnesyl-3-hydroxy-2-methyl-1-oxo-1lambda(5)-quinolin-4-one is a member of the class of quinoline N-oxides that is 3-hydroxy-2-methyl-1-oxo-1lambda(5)-quinolin-4-one carrying an additional (2E,6E)-farnesyl group at position 3. It has a role as a bacterial metabolite. It is a quinolone, a quinoline N-oxide, an olefinic compound, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
11563984	1.6414468 5.7438416 -4.585617 -0.9310318 -0.6552988 0.5351124 -10.944541 0.5774669 -2.6482964 2.4595926 5.61814 -4.768968 1.6932439 7.3550806 0.079364255 -2.0626683 6.137174 3.1762393 -11.091742 5.3437095 -2.2044075 3.6379216 -5.576273 -5.2327247 -4.0583344 0.83209884 -2.1259737 8.305456 -1.0678211 -6.4050922 1.9738637 0.58798534 1.5046388 8.126313 6.4950404 -0.8794798 3.0419908 3.2705116 3.297931 -5.078655 -4.129738 -2.578692 2.372007 -3.4172611 -3.7774458 -1.17212 5.8263526 -6.4657054 -2.0560198 -1.8833798 6.3922477 -0.8234981 3.6203012 2.9658246 -2.3825603 2.2146313 -0.9006827 -1.8529027 -5.038075 -3.7038743 -1.2089641 -2.5923674 -0.54450417 8.478017 -0.61349976 2.0990093 -0.19553412 -0.37010074 -1.1196635 3.4317977 -0.077916265 3.3895755 -2.1715748 -2.253328 -4.147685 2.3012114 -0.25596052 6.378973 8.633846 8.652557 -0.61707723 -1.6856421 0.21387573 9.452677 -1.0233552 -3.5856223 3.7795646 -0.16202879 11.735712 -4.4434805 -2.5752058 -6.3120666 -2.324943 -1.011775 -2.3970926 4.5970283 -1.7596003 -1.5394484 -1.8685457 3.9986596 3.8445446 -3.7429686 -4.0307465 0.0058101807 -0.3712393 2.9579275 2.2147074 -0.5701762 -4.5506263 6.4689097 -1.7115986 -0.682645 -1.8176731 -5.6796885 6.024826 -1.855779 -0.8109618 3.8683944 3.5286865 5.8596168 2.7003415 -4.8383594 -4.3880973 0.85704976 4.8122764 -5.7917495 9.640567 4.017644 2.274817 5.120998 4.7081227 -3.251101 -10.291925 4.981615 9.358466 1.4164658 2.5734687 -2.1144805 3.768059 4.3092914 -0.6455007 1.3413695 5.6248393 2.1786819 3.1184573 -4.59465 -7.323891 7.9674644 -6.0592637 -0.0086836275 2.7062478 -2.8228214 -4.599031 1.5950207 -0.92136246 -1.9253924 1.2767189 2.886354 -0.38189435 -1.8094474 -0.0063694865 -0.5809235 -8.032053 -0.22337127 -0.6821686 -8.982227 10.644174 5.2437587 0.12510972 -0.7055458 -4.122667 -1.946343 7.8450747 -4.1174192 3.8572044 -3.5503123 1.0870026 -2.9326973 -5.466171 0.73862493 3.7611241 0.9165596 0.31400177 -2.1542134 5.3755035 -0.48169148 -4.689116 4.519633 -1.5217172 1.6484276 11.241393 1.4005178 -0.9007777 -2.667892 -2.1066787 -1.822075 -1.0333517 -3.0947137 3.693746 0.4891987 8.8792715 -3.363424 2.41229 -0.64850837 2.0434387 3.325559 -0.0189021 -1.8054143 2.9860587 2.527043 -1.3990122 7.1714835 5.000726 3.9290307 7.8396115 3.3709044 -0.08731788 3.7825103 -1.3509879 4.003627 5.5565677 -10.115474 -3.3711329 -4.4395566 -4.419297 -0.36249107 2.1145597 -9.008904 1.6292806 0.27986154 -1.3519367 5.290873 1.553839 -0.3323408 1.3789825 4.33694 -1.0508646 2.4888625 0.44349498 0.6130091 1.2495742 -9.374567 -4.47825 1.044423 -4.8331575 -0.3098777 6.2695675 1.6974586 -6.289815 0.8475929 3.4343522 2.6790073 10.689648 1.1367342 -3.5938826 1.1953036 4.4285626 -6.8187323 1.9865483 -6.731423 -2.4691496 1.5661606 -4.612403 0.63691425 -3.850502 -3.0905645 0.31453422 0.37009737 4.5142107 3.299237 1.5644131 -1.896558 1.4562972 11.243687 11.898862 -7.092347 -0.21518955 4.73669 -4.490032 -4.9611406 -7.795303 -7.0932207 -8.166639 3.5752437 2.764945 -0.8218341 -0.15039442 -4.1597524 0.90039444 -0.074878916 3.413591 2.963306 6.5341644 -3.4017396 3.1867511 -5.997029 1.4382293 5.9109535 1.3732606 2.1228993	Pyraclonil is an organochlorine compound, a nitrile, a terminal acetylenic compound and a biaryl. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, an agrochemical and a herbicide.
50909851	2.7485738 17.206749 1.8572662 -1.8326088 4.3084764 -25.87296 -0.6460155 10.332396 9.501785 5.7290783 6.0992236 -14.556605 -6.604627 10.669381 1.5974135 -5.6108828 4.7549305 0.05664663 -32.72265 14.312175 -13.612435 -16.710894 -12.248952 -13.290921 -12.568279 4.9278507 -0.36195898 14.169887 -5.7998548 -11.378253 0.92143416 -3.5383337 3.1715724 13.254291 22.244032 4.6119804 -3.6424756 18.035591 -2.2603228 1.7766706 -11.459927 2.2314527 -3.0174713 -4.6523314 -15.562407 -0.43811142 0.4295725 6.510658 -0.1870896 17.00344 16.566462 -1.1747538 10.669795 7.4332075 15.670099 -7.6667895 -2.7863941 0.3652591 -8.413009 -6.7401757 1.5742089 -12.844012 6.2890544 16.880295 -2.9954736 1.8394696 3.0328898 3.8575888 5.405318 -4.9241247 2.6092882 6.1826406 -16.258293 10.44523 -1.3841772 -2.5398502 -17.614779 16.9393 2.3130224 6.7165346 -11.460004 -10.649824 -1.1026078 7.5176945 1.7941602 -3.924133 14.686446 6.860137 17.682144 -10.610163 -0.76165515 0.9683108 5.538361 2.2083135 -4.7665896 -2.6323042 11.438466 -1.7406312 5.6688933 1.4104731 11.582652 6.0809608 -18.695019 -2.7870283 2.6497664 3.857661 3.842597 0.14258133 3.8519502 16.274734 -12.75522 2.1766233 -5.5266523 -2.5254025 17.330515 -6.615632 -3.075837 3.7373414 15.720344 13.384669 17.877121 3.008734 -24.842436 -3.6918397 9.692421 -26.139688 25.348045 16.844877 -6.6504827 16.047825 12.462157 0.09017952 -17.345486 18.956367 30.479046 0.601288 12.501881 2.0776951 23.56804 15.153034 -6.9764605 -2.0920954 2.522172 9.957116 31.795322 -15.885501 -8.230234 26.742516 -18.947706 4.225221 15.466611 3.2799041 -22.616823 2.5320876 -5.3659186 10.116017 24.0037 19.049545 25.812038 -7.8257213 -19.566921 1.8740802 -20.382025 -7.0256386 10.022761 -7.669385 35.118084 12.396826 -14.584238 1.6247549 10.594759 15.96571 10.026507 -4.672337 -3.5656333 -2.434325 24.40822 12.035547 -5.026172 -6.1208887 -6.5975657 1.5129304 -12.646804 -1.3234559 11.121884 -1.6871877 0.6590506 -6.855849 7.431676 0.443172 11.993726 14.760051 2.444329 2.2516093 -3.1832201 9.758639 4.809522 1.1677368 -1.286863 1.6307182 -8.422437 -7.877502 10.457478 15.487233 10.6472645 -0.70449364 0.0135439485 -2.5340362 5.283764 12.034121 2.4212778 -0.8069819 -2.9286647 -3.8238873 -3.9006238 7.429477 -5.5664067 2.8293417 11.966954 -8.579477 -7.3903093 -5.736614 -5.803105 9.967283 -18.347088 -10.000992 -13.373509 -0.3981037 0.039403833 3.6515608 1.682719 8.333841 -1.3556328 -0.46869147 -3.889083 -0.7531622 20.430994 -1.4000565 -12.968092 -5.59945 -0.55998874 -6.686176 -1.5078962 -4.008272 12.065367 0.91030735 2.3939042 -8.563254 -4.6686378 1.7114354 11.049029 5.163067 -2.6838076 5.8661933 4.1737375 8.934812 2.9303908 -21.598343 -9.8312645 1.0048403 -5.1289716 -8.546553 -1.1225963 -3.8535962 6.1586857 -5.2422595 6.2876177 -0.9548039 10.533868 -3.663643 -0.11255197 0.19986197 3.9770565 -2.6892679 18.363623 18.212217 -2.40477 -13.468782 7.5786643 2.5648255 -1.1467403 -9.182657 -5.9300237 0.082547724 13.4871435 -9.37256 -2.3712738 -7.5839157 13.0929365 2.9847083 7.9696426 -6.1996093 21.463972 -5.780556 5.277702 -18.020826 -1.6297839 -1.5270875 7.726524 9.811571	UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine is a UDP-amino sugar consisting of UDP-D-glucosamine having a (3R)-3-hydroxytetradecanoyl group attached at the 3-position of the glucosamine ring. It is a conjugate acid of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-).
6508	1.0463189 3.3398838 0.7987837 -1.5478448 -3.5240397 -6.675955 1.1878867 -0.9197387 3.9541657 2.53357 0.94087636 -1.8047645 -3.3861735 2.6272945 1.0616014 2.6211128 5.015194 -2.3428135 -7.8724456 4.7035646 -1.2342 -7.9936886 -4.0109215 -1.0577215 -2.6198714 0.8461941 1.9614081 3.2150881 0.76115 -1.9945428 0.81724286 -1.7600121 0.91676867 4.179818 5.827963 1.1205437 -1.6895394 3.876817 -0.7482884 0.94056636 -5.858358 3.2694905 3.4452996 0.021470279 -0.5471487 2.1160154 0.06284927 1.6289477 -2.9503384 5.075578 3.302894 -1.9267951 1.9146369 0.4174647 3.0949256 3.3453755 -1.21023 6.053437 -0.7894744 -0.6709795 3.633769 -2.6219957 -0.36964706 5.6767073 -3.500208 -1.8405617 1.8647803 2.1037304 -0.898708 -3.2008965 0.41167825 1.3539828 -4.5426593 0.5931454 1.8170067 -1.9912119 -3.5563095 4.545444 1.7554896 2.2100916 -3.2092564 -4.07301 -1.5868767 2.6110985 2.3611867 -2.8439443 1.4042808 -0.36793453 2.8185663 -0.60248244 1.3798847 -0.49990422 -1.094054 1.729682 -0.95217806 1.9492133 2.6028535 -0.0009005517 -2.7779732 -2.7008939 3.2017825 -1.7583859 -5.255535 -1.3016195 4.1567345 1.4878635 -3.2636423 -0.20374341 -0.6890015 2.8178682 -3.1002707 1.340455 3.0311258 -0.16822955 6.4489217 -3.858492 -0.6892419 2.3901932 3.1997306 2.5272386 0.94805974 1.1003776 -4.0274363 -1.7720102 2.4906268 -4.6160316 2.6263669 3.7960613 -4.894174 3.0527248 -1.0796165 2.480157 -7.888382 3.3396811 8.553984 1.5621774 2.3614848 -0.8926779 7.3262095 5.171753 -2.1478956 0.13751459 -0.11994408 1.207178 5.528425 -4.1564975 -5.1736383 4.8993316 -1.95998 1.4199554 0.90807724 2.470294 -4.424823 0.7482803 1.4604506 2.6323376 7.099528 3.1234922 4.718055 -2.4708397 -6.199751 -0.6279708 -2.8576658 0.83002806 -1.8246124 -2.0186024 10.014574 2.8332715 -5.5343475 -1.8571057 1.9809604 3.6893208 3.8365874 -1.1149744 -0.8102492 1.3690133 5.3409233 5.027115 -1.4159162 1.372775 -2.9755552 -1.0003525 -6.027012 1.8195299 1.1674936 -0.51602685 -0.3626892 -1.8404142 0.37732172 -0.7774734 3.9323978 3.2955732 2.6001325 -0.9829732 0.60513586 3.7239168 3.7716413 0.8118009 1.3189706 0.6409924 0.46772277 1.4160641 2.230715 4.0780697 2.1837897 0.30224895 1.6781282 -0.19059946 2.1019118 4.2149343 2.513112 0.24736789 -3.4470756 -1.304696 1.7128681 1.3763301 -0.98734564 -1.6421463 1.6232412 -0.3203658 -0.11402401 -0.022972267 -1.4071839 3.7019186 -2.6898677 -3.1834874 -2.7107027 3.133109 1.0128833 1.1446685 1.9960749 1.1145009 0.22156534 0.8792102 -1.1197116 0.6804202 2.0416715 0.116723746 -4.0445437 -4.861444 -1.2989557 -0.17465547 -2.122423 1.8998742 1.563696 -1.2391422 -1.3198595 0.41431856 -1.4566149 -1.6426314 2.9906468 0.26375917 -2.8505068 2.8537955 1.902797 2.4926937 1.0562878 -3.467693 -0.335327 1.4416213 -4.154625 -2.415713 -0.3463987 0.20214081 -0.59340984 -1.2867554 3.984956 0.05518233 3.5446203 -1.5218812 0.9586961 1.4699508 -1.1780723 2.2355754 3.9864693 3.4423122 -1.1187053 -1.7820292 -0.045944713 0.28845406 -1.4216303 -1.363106 0.47350127 -0.3201086 1.5133064 -4.3642435 -2.3439326 -1.4088584 3.7918494 1.1921742 2.442361 -5.570209 7.9311857 -0.036666512 -1.3359153 -7.0337963 0.5756775 -2.4576654 4.260337 2.983612	(-)-quinic acid is the (-)-enantiomer of quinic acid. It is a conjugate acid of a (-)-quinate. It is an enantiomer of a (+)-quinic acid.
1196	1.7410463 2.0468316 -1.2122834 -0.98071295 -0.9645803 -2.128697 -1.6591747 0.41952217 -0.4905277 2.1739035 0.108346045 -0.73517334 -0.13182542 0.92777336 0.48847747 -0.16305469 1.5281761 0.14613453 -1.0655748 2.6437607 -2.1665924 -1.782455 -2.587564 -1.835367 -1.5463905 0.932495 -0.27427554 1.7694993 -0.784109 -1.0778474 0.14122377 1.1695946 0.82578963 2.8001823 2.5461075 0.4548311 -0.15806967 0.9699302 0.3052834 1.4346555 -2.2807798 1.7202911 2.5455492 0.97217625 -0.52371967 -0.2935203 0.9966524 -0.78270334 -1.8246064 0.77720577 2.06031 -0.9443411 0.8743765 0.72386926 1.119772 1.7494936 0.38145262 1.0929979 -0.8917604 -0.2258095 1.663444 -1.7572582 -0.020400979 2.5655437 -2.129917 0.21436174 -0.27594638 1.279973 -0.17791621 0.43091425 -0.43722925 2.2771223 -2.0169 -1.6931732 0.23992564 -1.9312503 -0.96119905 1.1451341 1.260584 1.2047856 -1.0873837 -1.5823689 0.7541348 2.2420406 1.5561906 -1.9249352 0.2511822 -0.35667855 2.1565952 -1.3416849 -0.3429783 -0.6773525 -1.2387321 1.7704171 -1.2141238 0.57057905 -0.6837504 -0.66610456 -1.2854118 -0.85869926 0.7937122 -2.5087588 -2.0356162 -0.4220996 2.267468 -0.20831835 -2.000392 -1.556581 -1.506052 2.1498878 -0.6497091 -0.1343597 -0.070772365 -0.24628267 1.9465288 -2.4254403 1.1370564 1.0500569 1.8778671 1.7758845 0.30352443 -0.2954186 -1.5355059 -0.60554254 2.2408402 -2.182502 4.021584 1.0946391 -1.0522728 1.5426253 1.3284742 1.2985139 -3.182425 1.578421 3.998482 0.78674304 1.5424798 0.82479787 3.2768764 1.9411986 -0.33301 -0.39648172 0.18537217 1.6648378 1.0060694 -1.9995487 -1.7442497 2.4762726 -1.8082865 1.4462435 0.075564265 -0.35461357 -1.3773654 0.15881294 0.2850743 -0.66256845 2.8770702 0.9829307 1.8687143 -2.0385678 -2.6972842 -0.35152104 -2.313787 -0.1991303 -1.2458807 -2.2743058 3.9681273 1.287297 -1.1939491 -0.9914 -0.47722125 -0.45048296 1.7537135 0.49013102 -0.122305915 -0.54964644 0.5394316 2.4375405 -0.6786039 0.80861795 0.7130259 0.11047466 -2.0957236 -0.11119415 1.8854642 -0.7050861 -0.84657335 -0.160581 -0.09722301 0.29234225 3.7537389 1.0425009 1.3099927 -0.9960125 -0.9749779 0.59227395 1.5355082 0.044045985 0.58516175 0.087843806 0.44966528 -0.9759292 1.2255646 2.8859205 -0.7429774 1.2134026 1.6943274 0.3369812 0.95146424 2.8029644 0.92124957 1.120282 0.7494388 0.38897994 2.7049654 1.6448787 -1.3354973 -1.8005631 -0.027677398 -0.45947614 1.4622622 -2.1876698 -1.4348286 0.21386042 -1.2319129 -1.9959892 -0.46491444 0.44084638 -0.6256972 0.18477353 -0.9592549 0.4211492 0.5626096 -0.9256425 1.1095912 1.9639416 0.728418 0.45617607 0.4953878 -0.965879 -0.5661786 -1.413261 -1.9515322 0.91379654 -1.8261576 -1.953744 1.0005456 0.89870584 -1.3607806 -1.8085885 2.512309 0.79928654 -0.24633384 1.0199643 0.20753036 2.1684632 2.7920747 -2.543715 0.44491872 -1.0146534 -2.411624 -0.20516351 -2.4232278 0.3153601 -2.476461 -1.3759847 0.81459254 -0.39562315 1.7978764 0.76514524 -0.9551034 1.280759 0.8664018 1.841129 1.7179047 -1.9482905 -0.2999783 -1.1448278 -2.1202633 -1.1416353 -1.3452914 -0.93259925 1.1073471 0.08247234 0.26002702 -2.8670566 -1.2943262 -0.13841717 1.0418334 -0.12770247 2.186065 -1.9286212 2.4339952 -0.1484505 -1.2560054 -3.6671395 0.8006086 -1.2864059 0.88603354 1.5795557	1-pyrroline-5-carboxylic acid is a 1-pyrrolinecarboxylic acid that is 1-pyrroline in which one of the hydrogens at position 5 is replaced by a carboxy group. It is a conjugate acid of a 1-pyrroline-5-carboxylate.
70788956	-1.7236019 5.685642 2.667787 -7.509972 0.3461997 -12.876865 -5.3376403 3.8313076 -5.705392 2.828487 7.1171594 -6.1053576 3.3821883 -2.2468336 -0.91119194 -6.4484587 -0.9216804 2.6974905 -10.610218 6.3764496 -9.448595 -6.0145416 -5.6796236 -11.646081 -2.2471638 4.2249827 5.179517 7.366047 -4.5895166 -9.846559 -4.3697634 -8.21018 1.4261197 7.434929 4.6017294 5.326478 1.3127172 7.720171 1.7261622 9.78457 -3.617597 -4.418314 0.68965816 -0.6306694 -9.515117 -0.68231654 4.794791 0.3544397 -5.266692 4.820606 12.656866 2.9688964 5.247988 6.768198 2.497043 -3.7787714 4.364812 -3.0747855 -3.8346715 -2.1641977 -2.6891377 -2.8570282 3.809456 4.903773 -5.109306 5.47183 1.8884099 -0.06456619 0.4386726 1.2322543 2.0068686 9.167596 -7.0097 -0.9827827 -8.778943 0.78610724 -7.497664 -1.0818778 1.2904127 10.667939 -4.722977 -5.4612937 -2.233312 6.7927227 0.67118794 -4.9570594 2.4175456 4.465521 3.9453514 3.0103889 -2.4360986 -1.2448878 -2.449355 5.2472773 -2.070504 1.6605837 0.6757672 -1.9865807 -8.438663 1.0478209 2.217356 2.3790252 -6.0408626 -5.5520654 -0.9696563 -2.1873698 -1.2852252e-07 -3.9176507 -1.2160935 7.2389555 -4.6131954 -8.591625 -7.4981856 0.28881937 5.920787 -4.100947 4.2844663 3.3607037 3.8702304 7.7734985 6.832452 -4.2864466 -7.030293 -1.9157737 7.132994 -9.837349 11.604687 11.174295 0.5722117 3.5205333 12.186495 -1.3766952 -8.72039 5.6880946 8.336863 -0.3308395 -3.3764002 -6.742186 11.206795 3.3996646 -2.107029 -1.6301848 6.2797284 10.959252 14.255046 -11.026727 -0.8255335 5.804287 -8.142011 2.4420753 5.580954 -0.38481107 -11.201185 1.1718757 1.0085596 -0.7224495 6.861525 3.1586664 4.7446947 -5.681809 -9.054754 3.2306824 -2.796634 -8.618049 4.270126 -12.242645 11.989394 5.1946836 -6.4347353 0.15379967 -6.040468 2.6489894 5.059326 -2.792717 4.0237875 -6.088501 11.665107 4.5842714 -9.079045 -12.460773 13.223838 -0.64896715 -4.486307 2.4933963 7.1086164 1.5424894 -9.347204 2.9820392 2.8129897 5.994352 13.965124 7.432616 -1.4071901 -5.7870092 -9.716046 1.0196801 4.8293467 3.201582 2.7340298 -3.9542172 -4.0470357 -7.9575224 4.829838 4.8683653 -1.2286491 -1.9126561 4.4547873 1.6526502 8.142554 4.8655195 -1.5752872 6.2864494 0.7861488 -1.2778494 8.056254 3.2336562 -10.3650875 1.5359757 2.6269147 0.3709919 3.2587123 1.2310153 -5.84686 -0.41016766 -13.4737215 1.8489281 0.98148596 -0.9284593 -5.157623 4.119942 -0.8796856 8.421 -6.175046 -4.1014643 2.8418717 0.44672364 4.2430396 -0.83852637 -0.077121526 1.3193287 8.030428 -3.4114707 -3.260077 -3.8769064 2.751495 -5.641276 0.76055783 0.52160037 -8.717479 6.3562016 9.04815 6.6946087 2.9467556 3.201629 -6.2763367 0.008257493 10.384108 -10.08843 4.303827 -4.8029723 2.159614 -6.453125 -3.5695488 -1.0284909 -1.1428587 0.96974635 5.37172 4.4389834 10.205875 -3.16234 -0.7556688 0.23260468 6.3733826 14.17693 14.9415455 -3.3084388 4.473841 4.6886835 -4.660541 -4.390681 -7.8262177 -5.2526097 -8.307472 3.492413 8.748999 -0.29906777 1.3768953 0.29000476 6.9262257 -2.467255 15.386827 3.836001 8.69013 -5.3395066 0.334007 -7.677613 0.23486905 2.3290339 9.574495 4.2120657	GammaGluCys(IAN)Gly(1-) is a peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu. It is a conjugate base of a gammaGluCys(IAN)Gly.
6993090	-2.037543 6.0292964 -0.6537704 -6.27778 1.0445161 -8.9791565 -5.473117 3.7799158 -6.939176 2.029295 5.50365 -5.9567266 1.0578017 2.5027032 1.5957824 -3.6775775 -0.12433025 0.41405028 -8.390312 4.8614297 -7.290455 -2.1978264 -1.8310093 -6.7030215 -0.2625691 0.21887293 0.5345826 4.157415 -3.0178661 -6.166106 -1.9890585 -3.026392 2.2420287 1.8106356 -0.772914 4.7479935 2.8309186 2.4107609 0.6035082 5.1636505 -4.3039804 1.5599958 2.0891132 -2.6606596 -7.4399776 -2.683914 4.783695 -0.8991498 -3.424345 4.0642343 7.1386437 2.5158808 0.43463588 3.40695 -0.19591826 -1.6193656 0.12088669 -3.203505 -4.2669106 -0.3041518 -1.5534775 -1.2865746 3.2482219 3.538216 -3.4186802 5.5964007 -0.0608052 0.12537627 -1.155976 3.001189 -0.6503446 5.8604217 -4.6375437 1.1832893 -2.9153826 -0.23502238 -2.6273873 2.8479586 1.5356573 7.515605 -1.8344495 -3.5442142 1.1621611 1.9458945 -0.11671728 -2.628561 2.9123373 -0.18212692 5.9012146 0.109609306 -0.24265438 -5.2774796 -1.3345946 2.5630882 0.039707426 0.94464964 -0.99532914 -0.17736933 -8.998276 0.25864708 -0.5607985 0.34831202 -4.3096266 -4.8923693 2.620416 -1.1036838 0.44916612 -3.0100944 1.1091659 1.7942786 -2.690777 -7.1584177 -6.594479 -1.1867688 3.681882 -3.594286 5.676519 3.5766098 1.5458302 5.0508327 0.21839404 -0.88968927 -6.3322825 -0.4437794 8.22449 -6.928417 4.9581146 8.860723 1.6158103 -1.1382539 9.451655 1.7620316 -7.1362963 4.187274 6.1251073 1.2567048 -4.4757338 -5.7345963 4.4067583 0.7449052 -1.4272963 -0.13870032 1.7014577 5.843655 12.668295 -9.1776285 -0.7393557 2.0527027 -6.748909 2.3056993 9.719446 -6.2117825 -10.358862 2.3440542 -2.1486504 0.94010985 4.7899475 1.1518726 3.1327038 -6.961462 -4.4819546 -0.5142729 -3.6707115 -5.4187703 4.3387446 -4.888992 13.434227 3.0437264 -2.7520912 -2.5790014 -2.2617471 0.5366682 5.665816 -0.11101526 2.5511546 -5.3356705 10.4992895 2.394781 -11.036306 -7.86295 10.206017 -1.3413157 -6.931245 0.89068794 6.529874 3.7919939 -6.7708836 2.3004882 -0.08429975 1.9446988 8.896734 0.8102498 1.1243153 -6.422274 -5.3823714 -0.56006646 2.8078303 2.4563544 0.14460427 -2.3269339 -2.8971105 -9.622853 1.1342984 2.8174684 0.74292535 -0.6671933 3.8656275 -0.4716277 7.1679835 4.310317 0.6362488 6.143738 1.6448178 1.4366902 4.654942 2.2832437 -7.2957263 2.3040304 2.1641996 -2.690654 1.3292332 -5.009614 -6.161968 -0.5912634 -10.035183 1.7839848 3.5106552 -0.650833 -3.6217084 0.46086302 1.1429118 8.732561 -1.3125514 -2.6576672 -0.8455396 0.87176526 -0.93719614 -0.40789893 0.8852676 0.20246366 1.3897924 -3.0411112 -2.2448647 -0.12564275 0.02163977 -5.088068 0.93227935 -1.7040861 -6.290798 3.4703817 3.6807659 7.498872 1.6888193 0.34131575 -5.3544207 0.7556447 6.9337053 -4.818821 1.6813191 -4.393246 -0.98159325 -4.2957463 -4.885812 2.04451 -3.6893473 -1.5965033 0.46473265 2.6084712 3.327211 2.0197103 -0.07077776 -0.9697737 2.5176969 8.072097 11.173001 -4.940084 1.7344904 5.115087 -2.496009 -1.2591078 -7.389055 -6.6456017 -4.6339135 7.505509 6.4708967 -1.8007798 5.497869 0.47381747 5.105246 -1.6609173 6.948044 0.2440669 5.832329 -3.5829754 0.3038236 -4.516014 1.7916528 0.7243592 1.7472866 4.4338737	Phe-Phe is a dipeptide formed from two L-phenylalanine residues. It has a role as a human blood serum metabolite and a Mycoplasma genitalium metabolite. It derives from a L-phenylalanine.
102571791	6.179351 10.416348 1.7287292 -8.225123 -4.037919 -9.008821 -6.3513384 5.111511 -8.608844 6.943672 9.857016 -6.7194366 3.7313223 2.298305 0.84032845 -6.7265363 4.61799 4.1845546 -13.6528225 4.689875 -5.979158 -6.9703016 -3.559937 -10.68813 -6.854461 6.3926735 7.677844 12.081913 -5.898407 -8.203778 -2.7499533 -6.305911 -3.0712066 6.479443 13.250936 7.3500423 0.53890425 7.0278583 -1.2281339 7.316886 0.19761127 -6.397877 0.60891694 0.8142955 -8.802525 4.8399343 -1.3791964 1.3197874 -4.286172 1.6126804 8.803263 5.367807 5.9880357 6.618229 2.0631266 -3.6223907 -0.93089175 0.48992738 1.4672778 -4.6387377 1.5780623 -7.9549956 -0.7811285 7.976371 1.9221056 0.654402 4.1139317 -0.68877363 5.354332 -8.584504 7.319739 1.5547844 -7.536341 0.07382436 -4.6215186 1.8186307 -6.417128 5.6788216 2.635085 4.6244655 -5.2923265 -2.0268333 1.4315014 8.288674 1.7767019 -2.963168 -3.3472812 1.5216666 8.329595 -3.8491726 2.400621 3.395025 5.6892242 -1.033041 -2.3895843 2.8832996 -0.93792135 -0.2432271 -2.0404859 2.5112982 5.8445144 -0.27952212 -6.8030505 -4.8076806 -6.068593 4.9781775 -3.816593 1.5452443 4.1790915 5.404711 -5.9574847 -0.76700866 -11.388633 -3.9289718 -0.014152443 -0.20233902 -5.67619 5.6053004 5.5407143 10.180831 12.90596 -0.9491409 1.244839 1.6467593 6.0476294 -15.160731 8.872303 11.920775 -4.64505 5.8027797 10.092612 -4.756302 -4.4292746 1.5308292 7.702354 -6.1612387 1.9465013 -0.748788 14.371255 1.5320084 -1.7381706 0.889027 3.4191823 7.9807644 9.408559 -14.979324 -3.038065 7.39463 -5.547208 -1.4013139 -1.5348036 -2.2247198 -10.748678 2.6172838 0.7059932 -1.4856241 1.1805937 9.044414 12.53539 -1.2109361 -11.919792 8.362451 1.0411681 -6.5330434 8.009754 -2.0207613 4.071006 8.757982 -3.2341511 5.5189724 -2.0039616 9.859577 -1.223497 2.2319872 -2.8585782 2.3292563 12.21199 4.73592 -4.6886067 -8.19254 4.832704 1.4181615 -9.489473 0.08601564 5.656755 3.3448431 -6.1653714 -0.9804651 3.828714 8.137692 5.5698028 12.864683 0.8503221 -3.8858895 1.506083 6.22585 7.0883036 3.4706604 5.484911 0.17279112 -0.62659097 1.9542491 2.029455 1.0648744 2.6092834 -4.885263 1.9698695 -4.5325646 6.186314 -1.4507688 -0.6335055 2.467966 5.7745004 -7.2073565 4.8252883 -4.521883 -1.885482 -7.0299263 6.2242517 -2.5897288 -1.507473 7.364183 -4.6807694 4.857025 -14.7855 2.7377717 -6.0293493 1.386163 -4.783775 6.3530607 2.5418837 2.5689263 -0.53080606 -4.129327 5.064464 -3.916052 6.828618 -5.1427484 -5.621366 -7.8166804 -2.3344986 -2.0810304 0.6994798 -6.4323187 3.4941041 4.731042 -4.261317 0.6864802 -4.9121237 7.800656 9.098628 2.6598487 -0.04441288 3.909428 1.292984 -5.448057 10.691508 -1.9917806 -7.619691 -5.2978344 6.1748047 -6.9028597 -1.9659534 -3.8846707 1.7952929 5.349044 8.366564 -2.4611912 8.31053 -3.6122792 -4.4234905 -0.8912182 2.6905248 3.6000454 1.9393293 10.741863 1.2224637 1.9498333 3.6712525 -4.6216493 -8.470895 5.8743625 -4.24518 1.2593224 8.644047 4.5160604 0.15157898 -1.4033895 8.019777 5.9535418 8.989701 3.2180467 4.759682 -2.416418 0.069584414 -2.6498396 0.50716984 2.715995 5.7438984 2.270851	20-hydroxy-20-oxoleukotriene B4(2-) is a leukotriene anion that is the conjugate base of 20-hydroxy-20-oxoleukotriene B4 arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a dicarboxylic acid dianion and a leukotriene anion. It is a conjugate base of a 20-hydroxy-20-oxoleukotriene B4.
46906093	-4.3368406 21.83046 2.509327 -39.84492 -4.0103555 -41.04722 -9.193316 14.631101 -22.356302 7.5898137 25.321344 -31.870113 4.42767 -10.607843 -5.6658907 -21.76154 3.3029613 -6.74626 -34.55324 21.79974 -38.854267 -23.820438 -7.792592 -36.78103 -17.919724 8.289714 27.27032 23.090227 -16.802391 -32.223606 -2.7739315 -17.52715 2.7227416 34.247776 11.626326 26.256151 5.2635465 21.955534 0.4878666 41.411972 -14.170875 -0.5011742 -7.228902 -8.778745 -44.518692 -6.0550637 7.4841704 7.823696 -12.365862 28.571817 31.436735 17.495485 6.277685 22.224321 21.08575 -2.3046227 19.814674 4.4898863 -3.988736 -10.99018 2.7868774 -16.777946 28.58463 17.82982 -22.680296 19.733112 24.594059 10.917114 6.194382 2.8069408 2.1400194 28.759531 -33.7083 2.643251 -19.479023 -5.188403 -24.53658 -0.38774142 12.356774 29.190239 -29.064953 -23.727627 -14.455841 25.418392 23.970747 -20.14374 -1.4326586 18.87502 32.371407 0.23060286 -8.129064 -5.457311 -1.8220596 23.594324 -1.8279831 7.5868416 7.8577795 -4.240007 -24.580723 11.411527 11.399584 5.449548 -19.212711 -20.960438 -2.4750237 -9.620692 -18.050097 -1.613363 -1.8719058 31.739786 -30.359552 -22.351171 -31.009754 3.2424946 6.9020925 -12.9302225 6.1108394 28.349968 6.940598 28.805721 18.274475 -7.2802444 -20.253784 -7.1759 23.917948 -37.299343 46.87525 48.62521 -4.994667 15.590754 46.172497 0.68079066 -36.9663 31.519732 29.154062 -6.578409 -14.078235 -11.119296 54.44339 1.5574156 -7.427609 -12.423939 9.580262 32.784077 43.370163 -56.74784 -9.790248 21.420298 -30.241802 0.10395391 12.21271 -11.936725 -27.888586 18.296907 -4.224822 -6.301025 29.914816 18.550875 35.056107 -21.646456 -42.957867 1.0415686 -16.050606 -28.632624 12.86107 -28.233154 52.367237 18.238249 -26.869648 0.3742112 -12.116349 25.316559 16.068897 8.936233 1.438226 -21.142979 55.00867 42.45833 -48.73634 -50.33473 35.340836 -8.292984 -24.398693 20.151917 29.703434 14.908424 -21.958357 10.522882 15.4468975 28.264807 40.329506 29.024923 9.820718 -25.308998 -10.301591 0.97726023 24.350174 14.703535 7.064853 -4.1082 -18.934593 -17.802458 10.417206 26.831442 -9.019231 -11.36648 22.18284 12.940677 25.882847 20.723269 5.7125516 8.124897 8.339455 -6.785253 20.431263 16.821997 -37.03487 -1.2763739 14.109175 1.2655201 6.879571 12.065157 -29.756 9.697513 -42.793842 7.421459 -4.226152 16.837442 -26.762241 19.597378 4.7275777 19.08258 -32.506725 -19.155499 12.046415 12.693159 17.132362 0.25953853 -7.944667 3.466784 15.51486 5.394346 -3.7670887 -3.1506243 11.455954 -17.594116 0.80183136 -3.2133465 -28.107037 12.467996 35.89794 20.431986 1.9558473 14.677296 -21.47911 -0.32710516 37.7667 -12.338381 9.376283 -11.270759 7.1899586 -28.067028 -13.5334835 2.2752943 -1.9279146 5.3363776 13.318745 16.124287 29.082006 -17.271597 -5.5256853 -2.2762558 17.357035 25.407482 38.02373 -10.513062 -5.134136 8.793203 -10.852081 -5.827561 -33.18368 6.5578485 -4.8022585 18.871908 31.311642 1.6389884 3.6642618 1.5469294 18.219078 -6.5504107 47.28023 -4.366739 27.846292 -19.1046 -6.869133 -36.349632 4.876553 4.8018637 23.715237 17.66053	Ac-Asp-N(6)-{(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
54750830	-3.146848 3.9186008 -2.2130022 -3.464525 -2.6234946 -8.815054 -4.266229 2.9636698 0.406456 1.4354832 5.9544845 -8.337026 -0.12005581 7.336499 5.982377 -0.48852924 4.6709023 0.26612127 -9.390864 4.923978 -3.4806437 -6.7492747 1.1875515 -7.0881095 0.045330152 0.2158534 -0.97785294 7.151063 -2.9531918 -5.1877413 -0.70601714 -1.7152702 4.9023123 5.532716 0.5678313 6.782641 -0.5755837 2.6088521 1.4670044 1.2113202 -2.5704002 2.325936 -1.7197084 -8.212445 3.477656 -1.3375763 6.907162 -3.8710597 0.056980684 5.1452518 6.7177634 -2.3775067 3.0999627 6.1932473 0.9419786 1.0338148 -6.378763 -4.460819 -2.4789276 -1.1682707 -1.6958416 -3.6995254 -2.9966986 0.81569827 -2.3242247 0.10141012 3.3615348 2.254325 -1.6934202 4.678894 5.315611 -0.021957606 -2.2267337 -1.1728861 -4.264438 -4.7133603 -7.577051 7.152229 9.248213 8.098439 0.75323474 -6.285389 -1.0605757 0.3887733 2.2012908 -1.9229295 -3.1624942 -0.95702815 7.8907976 -1.7116765 -2.4186566 -3.8104973 -0.5867527 0.087349206 2.1646526 2.0551417 3.6595106 -2.1874847 -4.949563 0.008709237 0.13746941 -7.9909577 -7.3597546 -3.0427873 2.9084842 -0.06758425 -1.4246986 -4.038304 1.4960549 0.6657288 -1.7760291 -1.2866755 -2.7038918 -1.0960444 6.9335423 -2.941186 1.9628882 0.21665502 3.0305486 6.910997 5.315981 -1.7706292 -3.8264546 -2.1566706 7.3743324 -5.0396595 6.617346 5.82262 -3.885143 1.0342196 3.2196193 2.1615715 -10.536161 1.4988593 9.955342 6.860972 -1.7664751 -4.8886724 7.0350904 8.041313 -4.435768 -2.1145663 -4.573191 2.9974291 8.699854 -9.66616 -3.6906195 1.4122503 -4.729597 2.3590844 7.1307425 -3.4126432 -13.475067 2.2919772 -0.06684349 1.8235742 8.460867 0.6603299 0.41585267 -6.0085745 -4.002631 -0.6908981 -1.3434643 -1.7355933 8.3088665 -6.340747 9.285593 4.182029 -5.150629 -3.4129941 1.1712608 0.48181328 6.529766 -2.6027625 1.7243975 -1.3542662 5.906892 4.6134086 -2.020819 1.6969671 4.7867537 -3.061623 -9.004861 -3.2889838 2.0274239 -1.8881804 -7.2430506 4.8340635 0.38895056 1.6918448 4.1642294 -0.65471643 2.0393054 1.789878 -7.973389 -2.5977285 5.3641944 -3.4610868 -0.78166765 -2.3301125 -0.64168984 -6.15274 1.3969063 4.8119297 -1.9725236 0.5512483 2.073666 -2.874277 5.2155957 3.499436 -2.6991043 7.8349276 0.7901629 -1.211972 7.1121783 -1.4417595 -1.3110454 3.824017 3.0661376 -1.8919847 2.661466 -4.47224 -7.9931498 0.53929496 -6.472649 -0.23916852 6.7722573 -2.0863948 1.883901 -5.6847396 3.2535393 9.742503 1.138504 -3.344618 -1.8256471 -0.39758986 -2.6870968 0.20227244 1.2317 -1.6347307 0.63684046 -5.4438806 -5.9100666 1.4388295 0.8181051 -5.075161 5.304781 1.9522511 -3.1625862 0.60690117 3.1505482 5.087082 4.704359 0.063123204 -4.1462493 -1.4917076 3.3129578 -4.2132063 2.9792516 -7.0456247 -0.081856474 -6.5056376 -3.8318675 3.5970764 -6.908755 0.3338407 0.16320044 1.5657836 0.24631104 2.008334 2.4055855 -1.2086344 3.006283 12.641604 9.765398 -2.4138694 4.012677 3.9574857 0.6774626 -0.7042416 -8.848506 -4.538839 -3.6821136 5.4217424 5.993439 -6.010698 3.190394 -0.23219734 4.953194 0.5529846 3.2955074 0.9081286 6.0727167 -3.869633 2.46525 -5.6275 2.6037006 -0.74169993 4.7518134 6.792167	5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylate is a dicarboxylic acid dianion resulting from the deprotonation of both ot the carboxy groups of 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylic acid. The major microspecies at pH 7.3. It is an aromatic carboxylate and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylic acid.
91825735	10.133047 25.539597 0.66631496 -6.9204164 1.0860056 -29.42598 -7.960361 11.678197 8.56229 19.837955 21.87762 -19.043814 -2.3155298 21.026371 8.608716 -5.4004393 17.586325 -3.564162 -39.97747 20.795677 -25.162075 -25.17477 -27.623682 -13.052948 -24.104666 6.882014 2.5626752 30.02862 -6.2017417 -18.850561 0.8042443 2.9112241 2.123651 19.857086 27.426594 7.3612537 2.801392 20.3629 -4.3884397 2.7215414 -17.272848 5.020612 5.93467 -9.827602 -16.968393 -3.0111542 10.553417 -3.2443464 -5.4553065 12.742308 24.022644 -5.815585 13.691738 8.490341 18.863108 4.0324936 3.0797944 5.665475 -9.897097 -12.16665 10.297427 -16.324518 7.4714994 24.252754 -9.341915 -3.0810735 8.671396 7.319859 6.2242293 1.5940238 -4.5032487 9.193677 -24.580591 7.071442 5.952052 -2.537887 -18.08583 17.557922 9.6461525 11.522802 -9.655137 -11.158775 -1.8565294 16.342842 3.3883758 -10.440648 15.90993 2.4111583 27.696583 -14.898681 -0.15953685 -5.2234836 1.6457947 6.186611 -9.545599 7.363096 11.8377905 -1.6039349 0.28895244 0.82186204 8.849545 -2.363384 -18.965668 -1.3852556 6.628138 -0.72319645 -5.8426657 -8.620547 -0.3496184 28.14999 -25.710535 -3.3932533 -5.663018 -2.749175 20.99432 -7.219551 -3.9037707 -0.79347885 15.862127 18.349474 16.573471 2.326712 -29.103792 -3.1462495 18.425617 -28.086718 35.85608 17.895916 -7.4321017 27.782558 14.253373 4.347964 -26.498196 18.935806 33.015 4.3422894 12.745694 3.9205437 32.704838 22.522434 -6.4153876 -5.216356 4.433866 20.332376 24.135708 -24.832918 -12.318576 27.868639 -24.651459 3.2799087 11.329582 -2.9699118 -28.758253 5.8325405 -2.6704705 3.4046013 23.734272 22.188334 25.4444 -15.198005 -15.224855 3.038062 -29.093256 -12.576592 -4.449673 -13.561372 36.7695 10.5289755 -19.083529 -6.2557707 4.7155495 13.068335 13.165265 -5.7550993 -0.6813065 -9.81721 21.633232 15.957634 -2.9532864 1.1615194 -1.8167408 2.8999224 -14.806191 -2.4972389 20.180176 1.6923815 -4.7486143 -1.6106569 3.6989071 -0.7159656 22.783617 15.332623 10.471371 -12.270105 -2.274298 8.200471 10.95777 -5.3599663 -2.2611988 -0.3037433 -3.9247992 -10.051689 17.402472 21.84245 7.78332 10.9607525 6.484971 -4.5728574 13.45947 18.502165 5.3561287 3.043446 -5.0906386 -0.47625774 4.747952 14.150085 -4.0666046 5.106518 9.8229475 2.4654846 2.110195 -16.113552 -10.599845 7.4868293 -13.03851 -17.693554 -6.23842 2.6464865 2.728457 1.3163809 -1.2047855 11.389294 -1.3490703 -6.888689 1.5183543 5.582077 17.868752 -3.2387643 -3.0379574 -14.067798 0.5281224 -0.7489868 -6.718069 -1.8348881 4.9572334 -5.688515 0.7687277 -3.0775182 -4.7539506 -7.17964 15.959039 8.836656 3.3977408 3.189905 -4.316016 14.976373 7.8553114 -20.977932 -0.6358967 0.4466746 -10.508762 -5.8559737 -9.26284 -0.30499607 -0.6747077 -9.443355 9.98646 0.4796556 11.517891 -8.011443 -0.0045770407 5.5522966 6.902898 5.5171857 29.380342 1.6737363 -4.821178 -13.161613 -4.079518 -5.473966 -7.4639416 -11.220906 -7.5395036 4.0746856 11.576605 -17.813614 -11.683241 -5.8194456 16.503672 -2.298743 14.479395 -6.7707567 25.462791 -5.490414 -2.653841 -25.27355 -1.5483835 5.1202188 7.519806 10.856336	17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 17-hydroxy-3-oxopregn-4-en-20-carboxylic acid. It is a conjugate acid of a 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4-).
7000112	1.3233209 1.1505708 -0.044888794 -0.59024477 -2.1232054 0.86261946 -1.7716156 0.40446478 -0.12300217 1.9290835 2.3290067 -0.52779293 0.7190099 2.5952704 0.04915949 -0.52551293 4.2231116 -0.11793545 -2.1469777 0.6225407 -0.17623419 -2.0554457 -2.4905386 0.11453751 -2.6098716 -0.6429713 -0.6482629 2.836315 -0.22049542 -1.3128022 0.8283678 -0.05020756 -0.5356775 1.4844401 2.9075842 -0.6275814 -0.025057875 1.6712624 -0.69778645 -0.8798804 -0.88084674 -0.19714606 2.8707433 -0.91062117 -0.14071155 -1.1021985 -0.43250003 -0.54652935 -0.9271139 0.013406903 1.6944158 -1.5683068 1.5813339 0.78592956 -0.07889495 3.3911715 -0.92851144 2.4425352 -0.16051088 0.19003889 1.6420498 -1.2315441 -1.3412044 5.0101576 0.010463774 -0.3521833 1.2817776 0.5441763 1.7798262 -1.6645733 -0.91555816 -0.3852774 -1.6773977 0.014624834 1.0155199 0.55339664 -1.0200458 3.1537352 1.2283787 1.980912 -1.1394168 0.4567289 0.8896787 2.711683 0.2192695 -1.1788081 0.041464448 -1.3132349 2.4562607 -1.0125458 0.13021234 1.0509809 -0.76752967 0.26264137 -1.2083341 0.47809792 0.011616185 0.47675163 -0.8263929 -0.042852983 1.4017545 -2.1757028 -1.0692226 0.12241784 0.25264907 2.018726 -0.32827803 -2.2550774 -0.16874324 2.0396776 -1.026126 0.5532444 -0.39448974 -0.7966274 0.5122893 -0.77564263 -1.6640849 -1.1971935 2.2208788 2.0023365 0.14436977 0.85974777 -0.31809583 -0.2661149 1.8351425 -3.0521927 1.1013474 -0.09727353 -0.5013645 1.1200303 -0.9759007 -1.2862157 -2.282075 0.42645946 2.4363236 0.59651685 0.46688566 0.5066892 2.525518 1.3111227 -0.16368157 0.026947811 0.8549098 0.9330655 -0.042012736 -1.8799021 -1.6488267 1.2844895 -2.1194985 -0.8952467 -2.2397106 -0.07049422 -1.7793511 1.6054916 1.851224 -0.40052724 -0.8066062 2.015331 2.2938023 -1.0524274 -0.13848557 1.2089331 -0.25784838 -1.2437999 -1.7751077 1.1610506 2.067142 1.3779969 -0.82658905 -0.39751562 0.0629092 1.6558063 -1.0539911 -1.0487262 -0.9545867 -0.9679365 0.48921484 -0.3115949 0.07714316 0.88964033 -1.0198159 0.58668554 -1.3507946 0.01679641 2.06417 0.19616172 -3.2366967 0.33144006 1.0021302 -0.10051739 2.5809207 0.82748175 -0.15389392 -1.0168506 1.6828235 0.2814772 2.1589422 -0.7329483 1.6060885 0.8457854 0.13374224 1.1863201 0.8794124 1.4249697 -0.5892264 -0.54081815 1.4743342 -0.808049 0.7420119 0.4671932 0.3078125 0.5811497 -0.54239845 -2.568003 1.1248244 -0.39613703 0.82583654 -1.2900769 0.74326825 1.4964507 1.2733849 -0.048950642 -0.9058871 0.37036195 -1.466824 -0.43578282 -1.0518354 -0.1628329 0.5147508 1.281425 -0.62622714 -0.073623836 2.1182253 -1.3691205 1.0438542 0.32585335 0.8000053 -0.18078715 -1.5373255 -2.6798122 -0.0763651 0.042349637 -0.8059696 -0.48403543 -1.3569502 -0.46907377 -0.23868014 0.2194785 -1.6054353 -0.5923132 0.5221917 0.5307832 0.025656246 0.42477924 0.74665153 1.2493801 1.6635367 -1.1239926 -0.16420458 -0.677657 -1.7245722 0.49332854 -1.6736654 -0.8884413 -1.2802165 -0.89320713 1.1315718 -0.21965708 1.7336352 -0.31092608 -0.7481358 -0.8228223 -0.33355695 1.8558471 1.0053964 -0.77581286 0.39452508 3.4102046 -0.6959535 -1.4187086 -3.9768224 -1.036583 -1.5626259 1.4663757 -0.57902086 -0.875727 -3.1376271 -0.9476868 2.1269631 1.3122143 1.7430528 0.0023854822 3.5647125 1.8162559 -0.7437191 -1.4841537 0.5459446 -0.24649477 0.026542626 1.6425068	(3R)-3,4-epoxy-3-methylbut-1-ene is an epoxide carrying methyl and vinyl substituents at position 2 (the R-enantiomer). It is an epoxide and an olefinic compound.
5283996	4.170079 6.9385686 -4.070907 -2.776898 -5.2649794 -9.734596 -5.3957143 0.21013065 2.43445 9.017891 5.189975 -8.675583 -2.0568008 11.951079 2.6263683 1.0734646 10.147335 -3.2064567 -12.399383 7.006165 -8.009771 -11.134095 -8.723329 -2.683019 -8.862079 3.5805368 1.4596368 15.552063 -1.0232601 -7.640826 -0.26370424 1.1343933 -0.33519414 8.172202 10.878096 1.8031749 -2.5913348 5.34366 -5.9199157 1.6575283 -6.563393 1.5530595 9.421249 -2.130331 -3.7942338 -3.6349623 3.0512483 -0.8702692 -2.136 7.172809 6.0383687 -3.786518 6.761584 -0.2963739 4.401502 5.347834 0.6565901 5.1778617 -1.4618529 -1.1692097 6.306828 -8.067417 -2.757266 9.596206 -4.5054603 -2.276492 3.8651974 6.77456 1.6308593 -5.1891837 -2.9483306 4.434824 -8.1257305 0.3994687 4.4487715 -6.5876303 -5.379947 9.244035 4.6797643 5.158316 -3.0651731 -3.6446733 -1.67578 8.708335 2.436846 -7.776387 5.5765805 -2.5132477 13.612657 -5.7283773 3.5179563 -1.4443872 -1.7712604 1.8107368 -3.6118128 6.042169 0.5083026 1.2881137 -4.361876 -2.999524 0.82849187 -8.5187025 -10.935864 -1.1105403 6.194253 4.124797 -7.7797823 -6.6552877 -5.4893646 8.590203 -10.495095 1.5552071 3.841459 -1.016854 6.887867 -6.088177 -1.0774949 0.74789816 6.3849897 8.175706 4.886447 2.668174 -5.881632 -3.1070101 7.5164027 -12.147967 11.2196455 6.927378 -6.801485 9.209274 5.790214 2.7549975 -9.703956 1.8059635 10.946141 2.6440494 5.8868804 4.1335034 10.80972 8.760678 -7.312068 1.3629346 0.78384995 5.754991 3.6645095 -5.990436 -7.7386837 5.4072013 -5.846677 0.6248723 -1.0950553 -4.0159683 -10.052855 2.1106405 3.6243422 -2.160377 9.195661 5.546188 8.021615 -3.8103642 -9.025158 2.773224 -7.711505 -5.0006986 -10.410414 -3.426263 11.119476 2.8713758 -7.8731327 -2.787997 0.0026975647 5.251439 2.3950386 2.9142754 -2.356957 -4.086972 3.430852 10.869569 -3.8088698 1.7692786 -1.3989125 5.598165 -9.669215 -0.44560763 5.673824 1.1872258 -3.0784276 0.39183164 3.697995 4.9196 8.760261 7.876911 5.994679 -6.338376 1.1963246 2.896973 8.231538 1.8806553 2.622704 3.0409184 2.2043836 -1.0297865 6.70254 8.285688 4.849982 5.019784 3.8132114 -1.6486883 3.2387931 6.1301785 1.0217385 0.2705623 -5.267214 -6.271109 2.2450037 2.810804 -0.48466313 -3.4195817 0.4875101 -0.9291541 3.3696468 -6.6597533 -4.612978 3.203266 -2.2153003 -7.948532 -3.966122 2.541609 -0.4951768 4.126295 2.8061795 0.39992556 3.3364713 -1.786679 1.8212725 3.188245 6.3758864 0.37308234 -1.4264408 -8.793553 -6.5758376 -1.4527583 -5.4040623 3.2801359 -3.7605662 -2.0519114 -0.1285289 3.6681933 -2.4118307 -5.9334455 5.3788977 1.6906025 -4.9748774 3.5214236 0.18783677 6.7546754 6.7086 -3.488362 -0.1562421 3.3022454 -5.9558134 -0.23961754 -3.911886 2.2554705 -4.6440372 -3.2710855 3.078594 -2.9641218 4.864082 -2.313922 -1.8259696 -1.0940895 -2.383476 7.2583857 9.501145 0.52194446 -1.4635533 -2.1071353 -1.6719861 -6.9437027 -9.375047 -3.1633859 2.1261625 1.1376518 2.8982015 -8.440066 -10.744105 -1.9850998 10.118405 3.5251405 2.646432 -2.3570075 14.576345 -0.43432245 -4.423717 -12.65439 3.144781 -2.8997872 3.525915 5.3367586	7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a chol-4-en-24-oic acid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate.
91852986	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824731 -6.486122 -11.610266 6.0927653 6.2101192 -3.7564156 6.811029 -12.336334 -29.572002 14.314035 -7.3989763 -20.366785 -15.047813 -6.9445653 -10.333954 2.3519666 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.1664488 4.0995345 11.654038 20.687265 1.2367092 -7.1271267 13.269584 4.091503 0.8342877 -13.337427 6.0249057 -2.0362947 1.4981009 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856937 27.35718 9.783367 -4.093353 13.600581 3.2138395 20.038912 -0.4159472 -4.7517495 13.490625 -4.5840907 -3.7552876 6.6704774 -9.294312 2.6850896 6.6582565 -8.997618 0.89066756 6.902431 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957155 4.7476964 -0.79038644 -8.881934 -22.732826 13.487683 -0.31028906 2.82367 -13.293353 -9.887864 -8.037346 4.248758 7.9410944 -3.812912 11.709258 3.644156 11.226466 -3.7008882 -1.9309231 0.49266824 -0.3122953 6.4427857 -2.9663703 -5.651946 11.8098545 3.6387491 -0.53201485 -4.781621 12.958441 -0.9578761 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.63549 -12.817227 -5.1573186 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.28906 -4.9064927 9.729335 -24.354025 21.824532 11.18357 -15.604641 11.257681 0.54571223 7.1940475 -17.730225 22.747013 26.90091 5.0258827 5.823395 -4.6629076 22.806746 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686739 2.357654 10.4593525 5.33724 -13.343934 6.0942955 1.1107395 6.141402 24.185478 13.328827 26.62755 -5.800734 -24.88982 0.73427093 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.67499 -15.675987 0.2712825 10.221562 14.771436 11.504003 -2.3691032 -4.4036617 -0.15077205 18.951862 18.426796 -4.70821 -3.5937335 -13.192573 2.7359288 -12.779517 1.0429624 1.383408 -4.3403487 3.0244102 -10.050365 5.018941 -0.652699 9.544186 6.7722225 3.7283998 8.288073 0.8703673 9.529584 3.0175488 1.7790236 3.1550965 3.2426007 0.31477737 -2.7119968 6.910839 17.615334 6.106352 -1.4076204 -1.606561 0.89843655 -0.24386114 10.032388 2.6191208 -3.2796798 -8.916223 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291832 6.806307 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039026 -5.89617 -11.714987 -12.208287 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754896 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474015 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563267 5.1177063 4.639448 -8.071118 7.3378763 7.558364 10.061698 0.7078283 -18.551647 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004823 8.400123 14.218525 -3.732923 1.51759 0.63512284 2.4410276 2.2608433 19.47732 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350576 -2.4357896 3.9907255 0.69037354 13.142958 -12.096895 -7.104081 -4.1059217 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.03541 -3.5352736 -4.2553444 11.556312 5.5166593	Alpha-D-Manp-(1->3)-alpha-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino trisaccharide consisting of alpha-D-mannopyranose, 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Manp-(1->3)-alpha-D-GlcpNAc and an alpha-D-GlcpNAc-(1->4)-beta-D-GlcpNAc.
123847	1.8581469 15.008225 -4.4389114 0.84566224 2.935612 -19.993752 -11.334875 6.0127106 10.928753 6.6501913 8.573754 -13.582544 -9.7856655 20.074968 6.1273284 -5.711478 5.108193 -2.4791834 -27.06888 10.295887 -8.55445 -10.953032 -24.112875 -2.9970329 -11.493661 5.254853 -3.6088352 6.203974 5.7370534 -9.918109 7.926564 -2.8358297 7.234499 10.460444 21.351837 -3.4644065 2.430635 7.8488064 2.5359533 -9.768356 -13.525586 0.9402256 1.5544668 2.899208 -9.517568 -0.5081541 6.091255 0.6555675 -5.4720707 10.248407 14.051995 -7.2921667 11.440892 7.525482 12.381354 -0.39847592 -5.7081876 2.3989356 -8.4477215 -2.7491827 7.844547 -10.069623 2.8727326 9.526445 -8.413084 -3.1865418 6.1790476 6.6644816 -0.71736217 -6.2610636 2.9630177 -1.2288928 -5.7642393 1.7971816 0.5181972 1.2317681 -10.926353 7.8146706 4.633924 2.6811228 -6.907083 -9.951705 2.7338736 9.295468 -3.3539958 -3.4838767 12.307635 0.60206807 6.5168786 -7.376206 -0.031596273 -4.396319 3.1526446 -4.192703 -8.984612 -3.34354 6.5114646 -3.5768178 -0.9125594 -3.7009969 6.229693 1.9183314 -17.943296 -0.18162632 15.033045 4.0846744 5.8480825 4.724451 0.6730949 6.4449673 -6.8379717 2.4724 3.8594568 -3.7909963 19.457079 -8.130498 -4.9355345 1.682234 19.228966 12.081173 11.912091 -0.044147667 -16.642078 -1.7780648 10.197514 -17.652824 20.14027 8.967043 -8.798219 11.045113 -3.486792 6.0961156 -13.216149 11.573968 26.939602 2.8301692 11.880273 -1.129799 15.38082 15.72145 6.9833555 -4.967203 13.365358 9.105664 14.257267 0.40928718 -6.1544585 20.183544 -18.28682 -3.5964286 10.427943 1.7282218 -14.035659 0.025895122 1.3401275 1.8862658 16.684967 9.371413 10.565496 -5.995145 -11.8976965 -2.9443378 -13.963858 -1.5573043 6.795054 -9.671907 28.50904 6.8919177 -9.783708 -5.932863 3.5893998 0.80662936 11.495281 -9.045219 0.99914134 0.2386738 7.222731 2.1636043 2.805127 8.502764 -8.942894 1.4978905 -5.8748994 -3.674639 6.1598616 -3.515375 3.3998933 -9.522896 3.569159 -6.934889 13.256447 -3.1197958 -3.747542 4.4241223 -5.3820114 7.4015675 -1.4366014 -5.098663 4.2198353 0.25022784 4.5962734 -1.6269467 2.7262135 14.505298 7.8252134 0.77905566 4.182513 -9.052432 5.5832167 5.238896 5.1784353 0.91635394 -4.350727 1.3118331 -2.571002 10.506649 4.1755295 5.117473 0.59817195 -7.913497 0.9862514 -18.633726 -5.153695 2.7548637 -2.324508 -10.084727 -8.07177 -8.222599 3.9121022 -2.4796786 -2.0606122 0.79923457 3.403017 9.127622 -0.36962497 -0.15247688 8.648482 4.389127 -8.03991 -5.329449 1.4017471 -14.339569 -14.276804 0.65031636 6.5166483 -0.96192795 7.6591454 -5.866708 -8.373681 -7.4416304 14.146626 7.1125803 5.5055485 9.972187 6.4754367 10.897211 2.4808939 -17.53412 -10.949102 -3.9281719 -6.7819467 -3.5013871 -1.5795631 3.643938 -3.230435 -6.7186246 4.368744 3.6025429 7.8514314 2.4039805 0.87700796 1.9620292 4.9264946 0.8923092 20.479698 7.2723446 7.628247 -0.8738111 -2.9462702 7.2558126 2.6339562 -7.8247504 -0.26800793 2.1959608 8.201135 -11.2089405 -14.432861 -10.664269 7.0701485 0.9028133 3.6332645 -3.649624 18.168264 -6.5250516 4.8830886 -13.048876 -1.5906264 -4.830458 5.476728 1.4450848	Cyclic ADP-ribose is a cyclic purine nucleotide that is synthesised from NAD+ by ADP-ribosyl cyclase; acts as an agonist at ryanodine receptors. It has a role as a ryanodine receptor agonist and a metabolite. It is a cyclic purine nucleotide and a nucleotide-sugar. It derives from an ADP-D-ribose. It is a conjugate acid of a cyclic ADP-ribose(2-).
5460312	2.0809164 4.3852053 -0.2948439 -1.9637315 -3.9184513 -6.4980426 -3.1630044 2.363162 0.87810004 6.6354346 0.24724847 -1.2963707 0.55564487 2.683436 1.8293574 -2.1139061 1.9335684 -1.6828072 -4.684094 4.1938734 -4.6670504 -7.9703083 -4.901845 -3.4405165 -2.6675305 0.38737297 1.797481 4.450095 -0.24974912 -4.0037694 -2.1707146 -3.9644585 0.12658253 2.513884 4.3852377 1.2084373 -0.24975681 4.5165825 0.30774343 4.357191 -3.345722 2.6572533 4.4822593 -0.48232812 0.419451 -1.494146 0.96257704 -2.0136044 -3.3119419 2.8724391 8.214753 -2.2213316 5.2238774 2.2897837 5.2938814 0.93644404 -1.0418882 -0.6530988 -1.6820606 0.9801018 3.5697005 -3.241888 -2.88863 2.4726906 -2.2608087 3.2726789 1.5978817 1.9988897 1.2728338 -1.2064228 2.240448 4.301187 -5.3025646 -1.7653172 -2.405152 -3.0262585 -5.385935 1.2503772 0.814347 3.431128 -3.2986832 -3.669298 0.2198223 0.7417027 2.1135783 -3.4704533 0.74651575 1.6072665 2.723958 0.43350446 -0.56160223 1.7597064 0.16519634 3.2317424 -2.1863222 0.119317 2.5511184 -1.5602146 -4.009269 -2.818162 2.8068483 -3.3937843 -5.7266345 -2.2604296 1.1004894 -1.7179592 -0.88589585 -4.273491 -0.58293337 1.5190582 -0.68685645 -1.1847593 -1.683889 1.5331268 3.9933755 -1.1685103 2.623767 -0.34674203 4.2011604 1.3984525 3.8559604 -3.4994478 -2.99212 -3.2320447 2.3546648 -4.9582195 6.0895023 3.344865 -1.9363412 1.628638 4.438732 2.6054277 -6.079858 3.5726576 6.294823 3.676556 1.1461352 -0.59328854 5.543305 2.94125 -0.54275465 -1.2182343 -1.7276038 2.7651405 6.7576942 -4.8749137 0.30161068 2.038961 -2.0393426 1.6648821 1.4526585 -1.3759236 -5.8292623 -0.3927092 2.035812 0.741084 5.9866533 2.463912 2.8282535 -0.7422924 -6.0453725 1.8970531 -1.0065932 -2.26082 0.7311623 -4.844812 6.3315945 2.461325 -6.7176566 0.46929014 0.62408453 2.3851523 2.9892294 1.2950352 1.7409486 -1.3446598 2.7199066 4.053682 2.2089236 -0.6136594 3.976767 1.4544163 -3.7923465 -1.8790132 1.4108346 -4.2728524 -7.3052797 1.1665572 1.5842773 1.9979243 5.206061 3.2039068 0.38144827 1.4965404 -3.3807633 0.19133484 4.5651712 0.78847885 0.45390671 0.9009756 -4.1742496 -4.6456165 2.0384774 5.3819137 -0.54572994 -0.46078447 4.191874 -1.1884531 4.18018 4.7418723 -0.51311594 1.55238 -0.79604673 -1.5077628 1.5062333 0.015778102 -4.6385803 -1.876596 3.9382625 -2.5512652 0.9169549 0.053629577 -3.5245488 3.4595652 -5.462653 -2.2976744 -1.0474808 1.4622754 -1.068398 -0.21203451 2.1641753 4.2897234 1.2668629 -2.9080133 1.0412982 0.3892144 3.9428012 -2.3517194 -2.078344 -2.56848 0.16023374 -0.89818287 -2.146123 -0.8902428 0.8433069 -3.2929368 -0.18783873 1.1499281 -3.058126 -3.3148446 2.55547 3.4936702 -1.9951506 1.7297565 1.661338 2.1861768 3.2263765 -4.676076 1.9127504 -0.0007635057 -2.1743505 -1.701965 -1.4221672 -3.5575082 -4.2869577 -0.7707618 0.28229976 0.1645506 1.2594318 -0.14038491 -0.6260987 2.0255654 1.9367732 4.186796 3.1083584 -2.4403462 2.7214758 0.09750323 -0.21919066 -0.32329172 -3.6570282 -1.2553078 -1.3896633 0.75670475 2.0468507 -3.783523 -0.7684118 -0.98787975 0.21741836 1.2618698 3.4569898 -0.6313806 5.544756 -0.4804448 -0.57066524 -5.6343503 1.9127227 -1.6013415 2.0541124 3.9813757	Chorismate(2-) is a polyunsaturated dicarboxylic acid dianion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a chorismic acid.
71761758	4.016133 9.796796 -1.336143 -7.9655046 1.5244992 -10.60191 -6.938244 8.1134205 -6.171062 6.504889 5.470151 -13.943413 -2.2680147 1.233736 -0.48799157 -4.2893925 -2.1004963 3.930382 -15.89398 2.6351554 -11.725817 -10.678875 -2.7951863 -15.281904 -6.128133 7.096502 3.5556931 11.758013 -6.3355775 -8.134123 3.5307343 -8.731802 -4.424775 8.246968 9.702523 6.640567 -2.8480742 14.515332 -8.244615 7.0829935 -5.154357 -7.645491 1.3516074 -2.0683382 -11.944058 -2.6398005 -3.373875 4.0705724 -0.42324543 12.403635 10.8200445 5.195124 8.687491 4.9698734 4.928631 -6.010663 5.6551714 1.955513 -0.28074926 -5.8217406 1.8611268 -17.287527 4.9114003 16.279535 7.270484 -1.4862418 4.098793 -0.80771726 1.9034262 -1.0448837 -0.17786302 1.0539614 -6.7434025 7.948204 -2.452977 1.1285775 -0.38830706 9.532606 5.1371794 6.292104 -10.722649 -1.2371812 4.877748 8.101668 4.723089 -7.718114 7.6516247 3.4469929 19.979252 -6.1142726 2.0098321 5.4380426 3.3728862 -2.83848 0.9989809 3.5798028 -1.9180279 0.034427635 1.2766068 7.6327786 6.76488 3.1906617 -9.869379 -4.9628105 -2.600987 4.8121085 -3.1346426 5.5913363 0.31991443 10.16732 -7.699973 1.17004 -10.62769 -1.0511938 5.948179 -2.0141926 -3.297676 6.756186 8.875987 10.942026 12.22134 5.487818 -12.483332 -0.35666165 4.828289 -16.268032 11.669023 14.938929 -4.0402074 6.385976 16.85635 -4.672328 -8.607006 6.4348373 11.946291 -5.654706 2.6676419 4.4218526 15.217405 -0.80125225 -9.137694 -1.9260807 -1.6368297 8.568981 14.899787 -18.69534 -3.7446723 11.020551 -10.322759 1.6171117 3.6979842 -2.6008203 -14.181593 7.3241906 -5.0625405 2.1712866 10.650117 14.4656105 15.24702 -1.6915746 -11.057867 2.8284328 -7.385727 -11.610649 10.313753 0.74266046 13.691872 7.807637 -6.632262 5.381399 1.1814541 14.783403 1.8121288 -1.0270383 -4.508354 -0.9304867 15.97858 9.516798 -14.838503 -17.91008 1.255567 2.8370159 -11.141583 0.41904885 10.501594 4.768208 -5.3041177 2.954276 10.01733 12.560462 3.5124774 16.288006 -4.7300744 0.14107808 -0.05354026 2.9763248 3.889662 6.882815 4.555141 3.2332673 -3.9598095 -4.466971 3.6059217 6.8535724 5.415667 -8.302857 -0.060741976 -4.0928583 3.6636674 2.323899 1.1333753 -0.48231834 5.4345875 -9.763808 -3.7726092 0.8800665 -8.227997 -4.3539076 7.536173 -9.542205 -1.7563657 2.6949613 -2.7139013 6.2573457 -24.402082 -1.4541584 -8.1850815 3.987011 -6.631078 11.186831 0.5739841 5.0054803 -1.201406 -7.1346855 6.1755548 -2.183526 14.807993 0.6864853 -8.538626 -5.03845 -2.4565964 -4.3273983 2.9922757 -5.4998035 11.576078 4.587291 -1.1640971 -3.963438 -8.116178 5.478273 10.523555 4.706222 -1.2300014 7.3661437 -1.9203993 -3.7568045 10.765188 -9.187208 -7.847997 -1.24162 1.6176553 -7.5052047 -0.9387686 -5.79638 4.2948003 0.7526661 3.0583584 -9.0947 11.852923 -2.838545 -0.14894338 -6.291227 -6.267577 1.6164129 8.195214 11.239168 -3.6451325 -4.8233232 7.481085 -4.4213104 -10.588513 -1.1828951 -2.0073278 2.3884904 15.45987 0.6838461 -3.1986759 1.7013433 9.853889 5.224104 6.8491764 3.1869905 13.401744 -5.4105916 0.08759721 -16.694317 6.851088 -0.9335617 3.5262237 9.621123	Cryptocaryol A is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a 2,4,6,8,10-pentahydroxypentacosyl group at position 6. It has been isolated from Cryptocarya species. It has a role as a plant metabolite. It is a member of 2-pyranones and a pentol.
162804	0.30112514 1.8910096 -0.17983063 -1.3979867 -2.6145084 -1.9885782 -1.0892309 1.4077566 -1.8589656 2.5122864 1.0050464 -0.8336772 1.5978216 -0.155361 -0.3099211 -0.9585959 2.692583 -0.7146975 -2.6465569 1.576357 -1.1081963 -2.0407143 -0.92066085 -2.9950614 -1.8099571 -0.8135154 1.5767379 2.3518689 -1.2601786 -1.8959628 -1.4524665 -0.6891567 0.06709026 2.2079382 1.8724735 1.8660111 0.24446157 2.1584282 0.884999 2.8863556 -0.9700954 0.15431589 0.84780335 0.05167128 -1.3875909 0.05394742 -0.17820257 -0.38636982 -1.6709872 0.5421001 2.6910238 0.34628993 0.9273528 1.945498 1.0869224 1.6582665 -0.3394438 0.8339095 0.44905436 -0.32636726 0.527373 -0.760547 -0.43569034 2.4636176 -1.660713 1.7362893 1.247501 -0.01404348 1.9694421 -0.2254871 2.5120096 2.4183822 -2.209607 -0.12411098 -0.9645249 -1.1496608 -2.9979188 0.43835008 1.4675539 2.1049464 -1.8158784 -1.7059461 -0.065535694 1.9164332 1.7382798 -1.4227982 -2.0649612 0.46210775 0.86863124 0.09165296 -0.8789891 1.0551074 0.62637174 2.671046 -0.9531332 -0.38058162 0.7144341 -2.1410685 -1.7507082 -0.52156144 1.9050963 -1.104589 -1.9810345 -1.6359278 -1.218898 0.10404773 -1.6070572 -0.6661422 0.24890304 1.0967108 0.28504092 -1.0026793 -2.4598267 -0.54414093 -1.0905558 -0.5514593 -0.3440502 1.1181297 0.8010984 1.5857317 0.039238278 -0.6021993 0.10497414 -1.4172163 0.19541797 -1.3283234 1.8215327 1.1682453 -1.3029385 0.22790053 0.82731766 -0.9998146 -3.4113708 1.28704 2.2617126 0.010255352 -0.25541976 -0.40727967 4.265511 1.044722 -0.3876747 -0.57121676 -0.21369547 2.308358 2.5624337 -3.511649 -1.4240353 1.5162874 -1.3412938 0.67346406 -0.79963505 -0.6308528 -2.290784 1.1018863 2.0804732 -0.35022885 1.3097639 2.0248597 2.468796 -1.0615258 -2.7163095 1.494147 0.60151196 -1.2513714 -0.29607284 -1.1045191 2.5503774 2.0289354 -1.5556507 0.14586186 -0.8975645 0.8789547 0.712736 -0.43091983 0.56482786 -0.30481303 3.105553 1.249715 -0.16010714 -0.71387434 2.0526118 -1.0885937 -2.1833124 0.60545826 1.8694624 -0.16915625 -4.256136 -0.3153965 0.42797172 0.082305595 3.2925925 1.6502712 1.716904 -0.9485706 -0.6729438 1.1978784 3.6588433 0.35532916 1.3980715 0.04985007 -2.3541784 -0.3854152 0.8846593 1.8605136 -1.8472271 -1.4453654 1.5969644 -0.8321466 1.9394611 1.1675428 0.4910332 1.6403978 0.7903305 -1.253821 3.1951349 -0.9051367 -1.3930829 -2.3840687 2.36104 0.42386022 0.08961253 3.2309089 -2.0238376 2.249764 -3.5573096 1.4752043 -0.63014627 1.6764541 -1.366025 0.67556083 0.16056505 0.83425117 -0.1953826 -1.7015547 0.830435 0.34460062 0.9329626 -1.1756103 -1.7477865 -1.6270646 0.4328667 0.7117188 0.009577274 -1.0300595 -0.34133014 -1.5894756 -0.39534175 0.120398 -1.7631551 0.25501722 2.0471895 0.91288066 -0.8544626 0.35172164 0.42144018 -0.24058875 2.3974147 -1.0633392 0.16633342 -1.1973289 -0.15012321 -2.0951288 -1.0856934 -2.1296945 -1.9630796 0.6046464 2.1052945 0.28801242 0.94803715 -1.0463556 -1.7941722 0.78565013 1.3956594 2.0657258 -0.23470461 -0.6152603 -0.5526017 1.5130891 -0.3936797 -0.8738253 -3.5085754 0.7612277 -0.049483895 -0.43855938 -0.47910225 -0.9062527 -0.35297382 -0.37269917 0.9069904 0.57774985 2.5376139 -0.686649 1.5125837 0.3243513 -0.14687794 -0.84705955 0.9489938 0.14869824 1.4979795 1.7160282	2-oxobut-3-enoic acid is a 2-oxo monocarboxylic acid that is 2-oxobutanoic acid with double bond at position 3. It has a role as a metabolite. It is a 2-oxo monocarboxylic acid and an enone.
76959820	-0.23822773 4.5048747 -3.0232286 -4.1401477 -3.7887588 -1.6898868 -4.8056602 3.1403382 1.8034979 0.8442405 4.2171006 -6.3553977 1.8892487 8.558897 1.9097126 -3.2163808 1.9029675 0.12670112 -8.693916 1.8162391 -4.3333187 -5.169002 -1.165654 -2.3747153 -3.7636282 -1.2359838 -0.93308127 5.527391 -3.044406 -7.159669 0.61855537 -2.4507434 0.6410898 6.5090785 4.016816 4.8942 1.0325044 1.681893 -2.001014 1.2218944 -1.4905616 1.3257984 1.2992333 -6.4883695 -3.4169106 -1.3455396 5.332442 -0.21747652 -0.6664057 2.1639636 7.350991 -2.703552 3.3395014 5.1820183 -0.41609988 0.2748009 1.3630519 -3.3760777 -3.001111 -0.46041682 0.92312896 -3.526101 -1.305047 3.6012673 -4.708964 -0.3878509 3.0090852 5.7836375 -1.6446347 1.1731629 -1.8259419 2.143602 -6.08113 -5.214499 -2.7394772 -0.09030031 -3.802845 4.08138 6.1510735 9.271337 2.3675454 -1.3869386 1.4818571 4.610206 -1.0010521 -0.1401908 1.6565237 -0.20714077 5.6971946 -2.5308263 -5.236193 -2.461198 -1.4948422 0.13584489 -0.42769992 5.8197427 3.1414602 3.437264 -5.021258 -0.026304781 -2.2646239 -7.2226434 -3.771491 -0.9176311 3.0438447 -1.6623578 1.0658673 -4.3492336 -2.3383873 3.3200574 -1.9684702 -2.8155143 -4.230138 -2.917267 4.894839 0.009013087 3.34971 -1.0050163 2.9449637 5.974961 4.1717734 -3.0694268 -6.316151 -1.29826 5.7482066 -5.828178 9.477743 2.3614438 2.8991966 2.173879 5.828684 -0.7587894 -7.713891 0.96669585 7.4664674 2.9392302 0.57731247 -0.78671 6.888965 8.421205 -2.696111 -1.7571737 -5.598199 1.7881187 4.73644 -6.720635 -3.5174868 2.268218 -4.2179184 -0.64399344 1.5416471 -0.962493 -13.503752 1.4469489 1.8503273 -4.479188 4.807014 1.9670808 1.2390705 -6.709807 0.19096881 0.7522626 -5.360543 -1.3310733 0.88710445 -5.4079266 7.080917 3.2877414 -3.2086425 -2.6298823 -0.7972751 0.26634356 4.0732417 -0.6327359 0.14406088 -4.721926 1.609441 4.4483895 0.40744266 0.23320457 3.3633516 -0.96035856 -1.9929953 -1.529138 3.2596707 -3.1027777 -6.9862304 8.599872 0.14725693 2.0228071 8.483291 3.817194 -1.7803345 -3.8219626 -1.76628 -3.8845978 1.8080497 -2.133182 -0.123768345 -0.8046934 0.10632579 -3.4374702 1.5099723 6.641977 -3.8605535 3.8686304 4.488102 -3.3446808 6.6192417 4.3683767 1.2210754 4.8682604 1.6898667 3.6073198 5.162496 1.2520883 -1.352124 4.5808544 -0.23018998 0.7384329 2.6968746 -10.474692 -6.5333934 -1.9118283 -7.6689243 -2.4517634 5.4278316 -3.1609251 1.1223983 -3.5451353 0.48652536 8.268102 0.24581477 -4.572716 2.9811234 0.4896494 2.0844316 -0.027798742 4.4532843 -1.5846646 0.5979612 -2.0443969 -3.9714227 1.0744061 0.37645724 -3.4676113 4.4009824 4.1086373 -3.0143418 -2.09661 4.5117707 2.3746371 1.9825932 -1.8079174 -3.920914 2.250831 2.321102 -2.2848709 2.9142287 -4.354316 -0.44168 -1.5746973 -6.1285906 4.0583405 -4.318787 0.5472143 -0.3124197 0.96772766 1.5000803 1.899382 3.9575827 -1.3647108 1.2059135 9.068025 7.208534 -5.3424664 6.1463027 4.62622 -1.6470932 -3.5025413 -4.5967546 -3.4858718 -2.5334766 5.135001 5.395956 -3.0427094 -2.083828 0.63550067 3.1182153 -1.4141736 5.6448736 1.9158659 6.4581294 -4.1461596 -2.0579066 -6.7766356 0.2691234 1.3456868 0.17649248 3.5730903	(S)-imazapic-ammonium is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazapic with 1 mol eq. of ammonia. It contains a (S)-imazapic(1-). It is an enantiomer of a (R)-imazapic-ammonium.
637511	0.7953017 4.3175907 -0.45426184 -1.7090728 -0.31882453 -4.2148743 -4.7448006 1.7371562 -4.8745337 3.0761032 5.881607 -2.6736908 2.209981 3.1856797 2.35577 -2.3259587 2.4940653 1.2502904 -4.9500513 2.5731795 -1.9188863 -0.59837687 -0.29787895 -2.923355 -1.6387986 -1.1174874 1.5394287 4.788745 -1.129287 -3.0294476 -1.348835 -0.88964176 0.11321826 0.7335838 2.9486327 3.1885743 3.0713563 0.25810096 0.79828644 0.44431078 -0.7312212 0.41699207 1.277828 -1.409301 -1.0202898 0.4569499 3.2872047 -1.8734113 -1.238355 -0.79696786 4.0171566 1.2638358 0.4077767 0.5361625 -2.4216146 -0.72260654 -2.9144576 -1.6060045 -0.7841687 0.019068647 0.35293075 1.1242961 -0.88187975 1.2319267 -0.30139175 2.55351 -0.6360912 -0.013101578 0.8983882 -2.4612346 1.3996994 1.1030759 -1.9620523 0.33766633 -1.100284 -0.80280375 -2.9629607 3.9168088 2.0872428 4.47051 1.2029042 -1.0320634 0.8668437 1.377089 -1.7471752 -1.1326178 -1.3677244 -2.8739026 3.1779053 -1.015869 0.3221261 -2.6526914 1.4998666 0.5310526 -0.5012388 -0.2941691 -0.6781829 -0.5739929 -4.1754413 -0.10025139 -0.40400758 -1.4049573 -1.714735 -1.0792842 -0.03024327 1.6821066 0.107771374 -2.3171678 2.2044725 -0.41452688 -1.0427959 -2.3627222 -3.6892698 -2.7131464 1.5831668 -1.3890891 0.65226483 2.9007301 0.46500278 3.1504679 1.7761185 -1.1655915 0.41587764 -0.51971126 4.6621227 -5.054868 2.243593 2.6333604 -0.15826589 0.08463366 2.3068812 -0.44025385 -3.286284 0.35186133 1.6024861 0.78277683 -1.3328524 -4.275175 0.35599187 2.8904996 0.013879168 1.2543896 0.83665484 1.8394018 4.68345 -4.0437784 -1.4515374 1.1544029 -2.1917415 -0.72650605 3.4872737 -3.1459656 -5.3101387 1.1174805 0.67219424 -0.71762544 -0.9646041 -0.58415836 2.2700956 -3.29761 -1.3762226 1.7356263 0.17993562 -1.2507629 3.9242904 0.40956384 3.2973573 3.184881 -1.2204247 -1.7694588 -0.708681 1.5626625 1.983576 0.49203038 0.691328 -0.6824341 2.8525717 -1.3166776 -3.0105982 -0.4028076 4.0174665 -0.39697662 -3.795452 -1.4151857 0.98913 0.39042133 -4.440665 0.16165914 -1.9001131 -0.7105584 3.6920877 0.09479597 1.1996547 -1.5867287 -0.59517765 0.6885488 3.9417758 -0.119616315 1.0269406 0.84870386 1.1867989 -3.1100142 0.60446167 0.6748808 0.6850543 0.09002587 1.0258247 -2.1974244 4.0244503 0.27025515 -0.48065633 3.9977396 2.7302566 -0.5271368 2.9169748 -1.532978 0.018013105 -0.8699558 -0.019350171 -2.0205634 0.90074635 -1.1475164 -3.7528236 -1.4798993 -2.6637216 1.8035952 1.5833693 -0.9425008 0.2482625 -0.3092707 1.3174099 4.4806943 2.2107818 -0.66572267 -1.1103529 -1.659116 -2.6233695 -1.6988864 -0.9124472 -2.49546 -1.7184246 -2.1102026 -0.7721663 -0.62440133 -0.9285941 0.8001427 -0.6872069 0.5642901 -2.7124777 2.7293923 0.72052366 3.294108 1.9638921 -0.8495198 -1.1453062 -1.0648093 3.0383527 -1.118293 -0.86014414 -3.1138175 -0.23366073 -2.3934598 -3.677658 -0.37541628 -3.4849615 0.3520478 1.3990264 0.4885838 1.2645173 2.0354908 0.05696836 -1.8981164 0.71698123 3.2507048 1.971963 -0.22826171 1.8974015 4.2607803 0.90635777 -0.8728498 -4.9714656 -1.1250694 -3.3482702 3.6888123 1.7603948 -0.009617269 2.8094444 -0.3999523 2.1860254 1.9319198 0.36506692 1.2934682 1.5338416 0.040730137 0.8796547 -0.2917289 0.095503844 0.9087362 0.8882562 2.0504534	(E)-cinnamaldehyde is the E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes. It has a role as a hypoglycemic agent, an EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor, a vasodilator agent, an antifungal agent, a flavouring agent, a plant metabolite and a sensitiser. It is a 3-phenylprop-2-enal and a member of cinnamaldehydes.
131350	-3.2983613 2.421535 -3.4690928 -3.489618 0.052132837 -8.631649 -4.0912676 2.8278944 0.563829 0.09408103 8.266441 -9.909948 1.6462935 12.828786 8.597574 0.31010994 7.216221 2.3937566 -13.548396 4.1504254 -3.0481718 -8.616769 3.0493634 -6.2827077 4.100615 -0.8408408 -0.78644085 9.411508 -3.8068354 -3.36296 -1.8739684 -1.0412469 4.5072947 5.044035 0.122095 4.6738324 -0.42712447 1.4691714 1.8337132 -2.9209535 -0.8538861 0.01912337 -1.0923575 -9.899223 3.227184 -1.8160747 10.032375 -4.7318807 2.9966836 8.497923 6.595187 0.01753389 2.6922114 5.7412686 -3.2952406 4.000365 -9.575139 -4.9451513 -2.6005142 -1.9099249 -5.293169 -1.801029 -2.6465676 0.24225739 -2.5184236 -2.672431 2.2839303 4.725814 -4.328997 8.30808 6.1517296 -0.78621507 -0.042711385 -0.27745473 -3.6772697 -7.194593 -8.300149 12.624861 12.0141115 11.180637 1.4516524 -5.1116714 -0.9169661 0.43373796 0.4917166 -0.52254915 -0.73354626 -4.7393093 11.376783 -4.9633904 -1.3491293 -7.1198645 -2.6342764 0.20908815 1.7924875 2.747184 2.5064595 1.3877277 -7.0492873 1.2372558 -0.5616708 -9.71953 -10.360294 -1.840417 7.979163 -0.08457311 -1.6496274 -4.3909473 1.8752118 -3.2157953 -5.736987 -3.5154703 -1.58212 -0.08381643 8.955788 -4.2485495 1.110353 -4.295259 3.439893 9.326519 5.9413342 -0.4902423 -7.536119 -3.4963725 10.421702 -6.206775 6.1489887 6.4294634 -4.8953137 2.1387303 2.8699758 0.9876379 -9.854526 -3.3879638 13.581494 7.7282963 -1.7181644 -4.3703327 4.807896 10.97352 -5.700732 -2.9845326 -4.4006267 5.48483 10.445743 -6.696228 -3.7382112 -0.9710493 -8.125988 1.3216336 11.53445 -3.8791182 -19.325321 3.9166634 -3.6804323 3.318878 8.2318735 1.1503767 -4.11666 -9.337853 -1.736273 1.3304268 -2.4550593 -2.733751 9.271395 -5.3719716 12.451478 4.07582 -1.6242931 -7.7081795 -2.1858916 0.8131621 7.226239 -3.9100063 1.4650402 -2.073929 4.181926 0.37543347 -3.3398726 6.4883175 5.2653804 -2.8428588 -10.808245 -5.2069707 4.0550065 -3.885821 -7.8401766 6.0205736 -1.3756199 2.4211955 4.8490396 0.52010465 1.706986 0.6638407 -10.423889 -1.8276777 5.439187 -4.220414 -2.5379515 -2.6971111 3.1196537 -11.42614 3.5570583 3.0946968 -1.8607866 0.35257483 -1.5511982 -4.3802457 5.9173326 1.4133 -0.2792081 10.498611 -0.14194897 0.6424266 4.888854 -0.18013652 -0.51165766 5.308158 -1.0909425 -3.755581 1.9194556 -9.568602 -4.754056 -1.9336648 -6.8842964 -2.63563 7.843425 -4.64716 2.0274057 -8.3401165 5.9566174 10.988717 4.153787 -3.2419515 -4.7873116 0.059756126 -3.0093994 1.0764081 3.3266208 -4.975195 -0.45662308 -8.234077 -7.397092 0.3344438 2.4424756 -3.6586626 4.0806785 -0.8755672 -1.7318785 0.7630638 3.353445 7.8645477 3.3749666 0.7782047 -3.6098037 -1.731527 3.289276 -6.538595 2.3503263 -7.059516 1.0132842 -8.807666 -7.6411285 5.1476445 -8.288548 0.76940656 2.2385092 1.6149755 1.0826161 5.3972187 4.185504 -2.655403 -0.35484922 14.881592 10.721218 -1.6190956 5.899243 5.556786 2.8939772 -2.8245096 -11.592975 -8.964116 -6.063986 7.478575 8.993314 -8.032227 3.2574284 -0.4009924 9.722101 2.4027724 -0.4964497 0.9874557 7.7808676 -1.5456928 2.150434 -6.3385177 5.4916253 -3.456092 3.430191 5.482373	Saintopin is a member of the class of tetracenequinones that is tetracene-5,12-dione in which the hydrogens at positions 1, 3, 8, 10, and 11 have been replaced by hydroxy groups. Isolated from Paecilomyces. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, a fungal metabolite and an intercalator.
134965	0.0029353723 -0.43546054 1.8303318 -0.87874657 -2.6586199 -1.7782906 1.2564213 1.8556675 -0.20168856 4.3068485 0.26803812 -1.2754529 0.040390402 0.60555977 0.23642358 -0.8748732 4.7364697 -0.66384673 -3.6863523 1.231317 -2.5075152 -2.53779 -0.26953113 -4.8870025 -2.2920856 0.5814049 1.532185 4.81277 -2.26649 -2.0722938 -1.1506234 -0.11070709 1.1242462 3.4379845 2.121702 2.245458 0.9142001 3.458331 -0.89188844 3.293364 -1.5882461 -0.60207266 0.91123974 -0.82694316 -2.730267 0.8975188 1.7301562 0.5393741 -0.53146565 2.6494179 0.9526716 0.7010925 2.577952 0.793468 1.3263756 2.1557817 0.48392585 0.24849384 0.1704253 -2.345899 1.340991 -3.9050982 2.1186202 3.5421488 -0.068897 -0.8749581 1.2925428 0.1631869 1.1459969 -0.3649492 0.3909605 1.5895864 -2.8424618 2.1849232 -0.24791801 -0.5622561 -1.0785946 2.0051014 0.8991277 -0.4412196 -1.0368454 -0.39139402 0.5191188 1.380687 1.4859579 -0.78984815 1.1214192 2.4341736 2.9144742 -0.36961907 -0.5490376 0.36961788 1.2977613 0.9728067 -0.07870774 0.5714986 0.6781894 0.7204657 0.57847834 1.1642749 1.2678944 1.3990612 -0.84018576 -0.4240193 -1.5585353 0.6210561 -1.4853297 3.1755135 1.6311827 3.2980866 -2.2008657 -0.29273346 -3.3001378 -3.1383014 -0.6135725 -0.561789 -0.65884846 1.5041254 0.349362 2.7777503 1.2195112 1.223987 -1.8100104 -1.128684 -0.97407526 -2.5419407 2.5386796 2.5941517 -1.487645 3.6161973 2.17196 -1.4333755 -2.8667555 1.4477396 2.4188037 0.7824807 0.48412067 1.7901616 5.945393 0.7193177 -4.3794684 0.33890277 1.1641521 3.0832608 4.188738 -5.7501984 -2.72615 3.1461508 -2.8361535 2.1808712 1.1298196 -2.756589 -3.4767876 2.4343941 -1.0679036 1.7822813 1.9385637 3.1335845 5.2627735 -0.20829004 -3.4058418 1.0322857 -2.244123 -2.559641 -1.0877905 -0.07041788 5.2564344 3.4968762 -2.1411119 0.6926762 2.147638 3.3344326 1.2386508 1.0302896 0.014698811 -1.4840224 5.0823693 4.1503344 -2.935331 -1.0969886 2.0773234 -2.3745813 -2.716219 1.0069528 1.6039293 0.43882382 -0.872879 0.8204577 0.20265734 0.8229201 2.9072287 2.667975 0.961869 0.1947597 1.4591894 3.5636363 1.8658427 -0.11519784 0.81430286 0.66941917 -2.453304 -1.0311991 1.984812 2.8670828 -1.4050261 -1.1058927 0.08092953 -0.6500309 0.9910207 0.80210245 1.6632115 1.3348223 0.08608085 -1.5016569 1.3895817 0.71643317 -3.05121 0.084955215 3.4929676 -0.11305459 -0.14118537 0.80696666 -1.9024266 2.6901348 -4.6386676 -1.77966 -1.7117573 3.265368 0.5896632 0.084864825 1.6067885 1.2369288 -0.7593404 -0.36405516 -0.79652137 0.6197996 2.7931828 -0.026738241 -2.301186 -1.4596705 0.17645825 0.28523967 -0.25350767 -0.80992186 1.9881929 0.4950242 0.26679558 -0.65008235 -2.4782233 -0.091918156 3.148256 2.6884058 0.49879965 1.7671624 -0.91668445 -1.2972167 1.8603333 -2.7595232 -1.6358491 0.10891861 -0.17693895 -0.96258783 -0.66604537 -1.4696307 0.6863277 -0.27207425 3.0083337 -1.162599 2.376125 -0.8928426 -0.92888176 0.23637098 1.8843479 1.9530395 3.5891745 1.5318744 -2.9147701 -0.8139442 -1.1365554 -1.035689 -3.7480962 0.24116877 -2.2805233 -2.040428 2.3217018 -2.2443135 -0.7151928 -1.3172944 3.5063677 2.3667967 3.8371167 -0.35513568 3.947466 -1.82086 -0.51380694 -4.5447702 0.48461685 2.881618 4.0467815 1.8648558	(S)-mevalonic acid is the (S)-enantiomer of mevalonic acid. It is a conjugate acid of a (S)-mevalonate. It is an enantiomer of a (R)-mevalonic acid.
9270	6.217315 5.635613 -1.9434907 -2.3828874 -6.1983566 -5.754826 -8.895812 -3.0029125 2.7141209 8.385008 6.270718 -3.2628734 0.6895954 9.623404 1.3652512 0.4074469 9.538426 -1.3181354 -9.960965 6.72977 -3.039142 -7.379971 -9.7356205 -1.8085266 -9.153147 -0.21515305 -0.37927315 16.125694 0.17865507 -6.9978046 2.0091438 0.2371243 -2.5785728 5.4417276 11.627549 -2.570458 -1.2958819 7.269499 -1.8046106 -1.3142499 -6.1227202 5.249237 11.45215 -1.5254762 -0.42030343 -5.3642664 2.6368191 -2.3750124 -4.268114 5.1431613 8.663105 -6.2896934 4.0376835 -0.12047431 3.1596098 5.0130134 -0.11404834 5.444572 -2.4609492 0.18251161 4.6167955 -6.8893137 -3.7312136 12.771557 -3.6981595 0.44860837 3.5452495 0.8835933 4.641557 -2.5839124 -3.939527 4.3834124 -4.5866446 -0.35971355 3.0060372 -4.812831 -5.6072607 10.367809 4.323813 6.945557 -4.770059 -1.9784954 -0.3756666 10.332192 1.9118838 -9.3378935 5.5917826 -4.3700795 14.499558 -5.0554795 3.553164 -2.6061735 -3.5301814 3.3199143 -4.5820947 4.0518713 0.8991457 -0.7972927 -3.6643658 -2.575974 3.160118 -8.272487 -9.099406 -0.036404833 4.3082843 4.347025 -6.1413884 -10.85233 -7.1439066 9.629891 -5.9472613 1.3142583 3.6176445 -0.7918728 8.619688 -4.3020597 -0.59628576 2.1032736 5.6409965 6.844001 1.2291651 1.4692824 -1.841469 -3.3975039 7.405274 -12.3957205 11.263447 6.1607394 -2.6277313 9.712404 4.4061937 0.90874183 -11.38841 3.9789488 9.34417 3.474484 6.140016 3.4501927 9.568934 7.407252 -5.049912 0.93497497 0.5923098 2.9921494 1.7629007 -7.358509 -5.34827 6.6317487 -4.468291 0.61802363 -4.2564282 -1.654305 -5.239284 2.7083027 6.7735524 -1.2297841 4.5097632 5.3839874 7.0679803 -2.2971313 -9.085727 2.282938 -5.707518 -4.0696273 -10.7568865 -4.0456038 9.445252 3.7535102 -7.1569114 -0.93370396 0.18287332 5.5036817 2.039413 2.4822853 -2.8010385 -3.4861267 2.0430253 8.918652 -3.4463074 1.4411502 -1.2095573 6.7186236 -8.296245 -1.0906764 4.4177837 -0.092480056 -4.345579 1.648452 1.879551 3.1365566 8.552792 6.736378 4.945573 -4.9750056 3.564416 0.8208806 8.373328 1.0693811 3.549006 4.327663 1.8494341 -0.06120958 4.5328407 7.3021436 6.278699 5.4050117 4.403403 0.2686963 1.643208 7.001305 -0.21199238 -1.9301604 -3.9229708 -7.205475 3.0534732 4.8373127 -0.7773453 -4.3057556 1.3001027 3.8428187 5.083211 -3.8990457 -4.553455 0.7386582 0.35085607 -4.7645917 -3.3730538 0.8704688 -0.13667232 6.5560365 -0.20668371 0.84586406 5.448702 -2.2206864 3.3236659 5.526726 2.222311 1.8969395 -3.1556118 -7.112566 -4.745743 -1.4505676 -3.5260644 2.5073369 -6.7475686 -3.3837805 0.7475499 5.1059628 -3.7267487 -5.864569 2.0655148 1.3810343 -0.7111422 3.4200492 -0.12446932 7.2212443 3.6026442 -3.4890068 1.8679091 1.0562062 -5.276944 2.1285543 -4.3457527 -3.680495 -6.4724073 -5.2579536 -0.72502506 -2.3877618 5.144289 -1.7747453 -2.6702125 -3.1023593 -3.9525096 10.411978 8.561444 -4.301563 -3.5471108 -0.51909196 -2.2392259 -6.285629 -11.093895 -5.5509424 -1.2876076 2.320104 0.21724607 -7.5069175 -9.481847 -2.760598 7.731471 4.5871053 3.70266 -1.0713311 13.4847 -0.7322222 -1.397846 -12.423313 1.515514 -3.4253068 2.0310981 7.2986035	Ethynodiol diacetate is a steroid ester and a terminal acetylenic compound. It has a role as an estrogen receptor modulator, a contraceptive drug and a synthetic oral contraceptive. It derives from an ethynodiol.
390622	5.3747406 5.0010023 -2.7888095 -4.86706 -8.157593 -4.36019 -5.2266126 -1.5514209 0.42867684 10.088904 7.5556245 -10.161336 -1.5710132 14.125393 2.1622694 0.9502182 10.50621 -4.7414894 -9.5745325 5.127139 -9.895859 -10.941468 -10.1539 -2.1057973 -10.425483 3.0247877 0.22187209 19.91584 -0.9768209 -7.2368727 2.4683113 1.1000445 -4.3084908 6.3804326 14.264085 0.26022688 -2.8959072 4.6785913 -7.6765294 1.8161346 -5.300146 0.8308455 12.653326 -4.395105 -3.632064 -5.0268183 3.1622682 -1.7005053 -2.0106363 6.519139 7.1402435 -4.9064994 4.9007416 0.2676278 3.06621 7.8287125 2.1863537 8.511155 -0.11454183 -0.58716726 5.2104473 -10.2847805 -2.3691812 13.972344 -2.95596 -1.0746126 4.7380276 4.8880367 3.6401172 -4.759693 -5.406441 4.0812626 -9.774538 -3.1663134 4.804303 -5.965545 -2.8251898 12.307415 5.288837 6.22427 -5.080789 -0.73485136 -1.7874436 9.139095 4.954214 -7.629655 4.9263163 -4.9649615 17.0511 -5.331779 3.135653 -1.9568038 -3.5256307 1.8242842 -2.6956108 8.273777 -1.2194418 3.5154424 -5.0408454 -1.2413306 2.8595276 -11.47028 -8.322064 0.5858339 3.607117 5.047916 -9.79009 -7.760101 -4.873915 9.2568655 -9.355877 1.735729 0.38184702 -0.7480537 6.043564 -5.7865224 -1.0574663 -1.3757639 6.687358 10.253893 3.63231 4.8119006 -3.585236 -1.9260001 7.600526 -13.501387 11.375398 5.9258714 -5.136785 8.471875 5.9084897 0.3158093 -13.833108 1.9803977 9.3739805 2.6399047 3.7972164 5.3812027 13.552473 7.256071 -10.075676 0.7541005 -0.5357599 6.932832 0.3301617 -10.507963 -7.237161 5.077443 -6.4333353 0.010451019 -7.5518045 -4.3829966 -10.891384 5.9771147 6.4203215 -5.1182485 4.629217 6.972347 8.615804 -5.0319295 -4.8945246 3.6474094 -6.123579 -7.5762095 -13.185589 -0.7866588 7.607364 3.1537519 -4.420921 -1.8444905 -0.89335203 7.3397746 -1.459206 3.2954245 -4.7595806 -5.821626 1.1739283 10.539478 -5.1074896 -1.3417541 -1.1061468 6.308974 -7.5433416 -0.35452625 8.172087 0.92492056 -5.523341 3.372733 2.7447138 5.575891 8.301748 9.783407 6.611552 -9.13705 3.512146 0.0335806 9.541667 1.1703069 3.5462728 3.9505703 2.8981147 1.9768906 8.46604 10.1677 3.065267 4.448633 5.9741774 -2.4323974 2.3367198 5.7599173 0.57427955 -2.627928 -7.631988 -7.0672746 1.9877617 2.5558538 1.3467337 -4.0600405 1.95801 2.981498 4.848469 -4.4764323 -5.7224154 1.5962281 -3.7220721 -7.123773 -3.8108697 3.163601 -1.7384553 7.1967673 0.7831193 0.23963465 4.3707995 -5.746044 5.689816 2.98712 5.151887 -0.27274057 -0.830755 -11.213669 -7.393259 1.3081985 -3.6724317 2.0235813 -5.6875515 -0.03719102 -1.4662167 5.569357 -3.2989936 -6.2220316 3.8676953 2.5280142 -2.6031408 3.040802 0.014272615 7.9893045 6.7886724 -3.164464 1.6833277 2.814824 -7.752169 2.265335 -5.9723926 1.2958853 -4.9351583 -1.7698041 3.0653112 -2.4913259 6.045019 -2.2561688 -2.3651607 -3.2470212 -4.139625 9.025408 8.248868 -2.6362848 -1.0296717 1.2493353 -2.5660157 -8.591823 -13.926985 -2.297686 -1.52342 2.59132 2.035936 -8.195146 -13.341173 -2.0517237 11.72522 4.58832 5.4423018 -0.4269758 14.145024 -0.3562228 -6.7223725 -15.953684 0.11522347 -2.813159 0.8122119 6.9235144	Obtusifoliol is a 3beta-sterol and a 14alpha-methyl steroid. It has a role as a mouse metabolite. It derives from a hydride of a 5alpha-ergostane.
83242	-0.4924527 2.7237177 -0.30123836 -1.9315271 2.5221016 -3.4741688 -4.112419 2.8754823 -3.487207 1.9611413 1.388041 -2.7460744 0.01000116 1.4960927 0.23226172 -1.2813807 0.17757604 1.2637637 -3.9833121 0.8908638 -2.810546 -0.53348225 -0.9463905 -4.6129847 0.4305043 1.0832433 -0.928548 3.113092 -1.5261084 -2.2401085 -0.83861595 -1.0967764 0.67258286 0.81645036 0.16304119 2.123584 0.08735587 2.654902 -0.5941988 1.3305126 -1.7731403 -0.9493599 1.4533321 -1.094254 -3.7731676 -1.2679495 1.9196643 -0.13433555 -0.69808656 1.8888146 2.304636 0.9879913 1.3075118 1.4566118 -1.692275 -2.0308785 0.30338234 -2.8413653 -1.9125756 -1.1700094 -1.2202064 -0.7622925 1.310396 2.596423 0.9544133 1.6428262 -1.5484271 -0.16400513 -0.35896197 1.1172312 -0.5508145 1.6891958 -2.0596607 1.4076138 -0.9906519 -0.6554799 -0.82105565 3.153987 1.5565484 3.2698212 -0.38838392 -1.0731723 0.89863956 1.4390526 -0.9898101 -0.61892396 2.120303 -0.7726259 4.595979 -0.9107829 -0.14921013 -0.9622029 0.0371489 -0.0036020875 -0.30698276 -0.3823706 -1.0069158 -0.13856873 -1.8988771 1.6936167 -0.35924423 0.78072256 -1.6504345 -1.203972 0.42509425 1.0733624 1.7610383 -1.7524536 1.7316214 1.5580614 -1.391196 -1.5625293 -3.7666457 -1.3778131 2.6908584 -2.6447167 2.5225143 0.8531068 0.7932513 3.2536848 1.7292836 0.6783257 -4.090522 -0.07633099 3.247712 -4.756444 1.8344471 3.626607 1.4740734 0.69184625 4.7144737 -0.95334184 -2.2544577 1.7853862 2.9363818 0.7648564 -1.0948958 -1.5680854 2.4842572 1.4019685 -2.0345018 0.7050805 0.6726901 2.3578007 5.66703 -4.7142973 -1.787937 2.9889097 -4.9158807 1.9314051 5.4553027 -2.454428 -4.4726577 0.98954314 -2.4636018 1.3635665 2.6778593 1.5333946 2.9224675 -3.211014 -1.8273473 -0.11057946 -2.6804605 -2.6269262 3.0574758 -0.48050717 5.0999064 2.2145882 -0.96626467 -0.17956594 0.4196185 0.26285535 2.419112 -0.3619234 1.4702334 -2.693732 4.396402 0.12321722 -6.1273365 -3.60649 4.395071 0.08846551 -2.7977457 -1.2224642 3.8982375 1.9710615 -2.3384862 0.73887515 -0.11534364 1.2816969 4.404779 0.9543394 -1.2011173 -2.0325804 -2.8376098 -0.02710189 0.46777683 2.2810514 1.0394524 -0.28437614 -1.6490188 -4.752865 1.2511969 1.4380362 0.46744657 -1.0456983 0.2902449 -0.4375933 2.0923011 1.203232 -1.1551948 3.0218453 1.6043165 -1.0741036 1.4783474 0.20049953 -3.0318556 0.19701457 0.64733744 -2.0528805 0.62761796 -2.8738286 -2.6098495 -0.06726627 -6.123087 0.229994 1.1615955 -0.99356717 -1.2160223 -0.48721614 0.09637127 3.6530023 -0.3649536 -0.79193455 -0.9425851 0.8308585 1.2071958 0.131789 0.8631512 0.41454813 -0.4740044 -1.9755563 -0.45611632 0.58539754 0.6867479 -1.2647296 1.67715 -0.63067347 -2.1748068 2.254312 1.7868689 2.3698366 0.9657301 -0.42876774 -1.3371187 -0.6592901 2.463707 -4.1719203 -0.7063855 -3.1437879 -0.08736947 -1.6578697 -2.6072912 0.3782063 -0.50873417 -1.2595379 -0.13255608 -0.42785844 1.642087 1.9306076 -0.89689624 -0.35543835 1.2910435 2.6137047 4.3371305 0.077175796 0.32899722 0.9811584 0.27912033 -0.5349924 -2.723207 -4.825822 -2.7377934 1.4671059 3.4417312 -1.0002823 3.0699544 -0.059146464 2.5092642 -0.037593134 2.474191 0.8775492 3.0935934 -0.70009196 1.5296128 -2.9133363 1.3898863 0.15785202 0.08780223 3.1377304	4-phenylbutylamine is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 4-aminobutyl group. It is a phenylalkylamine, a primary amino compound and a member of benzenes.
15250	-1.1580598 2.2937648 -1.4004858 -3.1051443 -0.015531763 -4.2583795 -2.1534703 1.9979609 -2.945117 1.3731195 2.34742 -5.7470317 0.8416413 3.7797096 1.005327 -1.4282185 0.73255366 -0.5229615 -4.631028 1.9801503 -4.549904 -1.7752343 -1.094144 -5.2611895 0.5558905 -0.28884998 0.17477025 5.3022113 -2.6067681 -2.9863296 -0.5456114 -2.1124165 0.7304311 1.8387504 0.60423994 3.3403738 0.5600482 1.8720431 -0.7448586 2.8256984 -1.7613987 0.4117381 1.4730299 -2.7294743 -4.024683 -2.1782942 3.7623858 -0.9148439 -0.34771267 3.266794 3.179418 1.3744571 1.7805439 3.5284886 -0.39070207 -1.023231 0.022461284 -2.9539483 -1.711194 -1.1509906 -1.748799 -2.589369 0.52921546 3.129951 -1.5354179 1.7163148 0.81054837 0.3693756 0.19959123 0.6773093 -0.22469252 2.6300275 -2.5895283 0.14616086 -1.2412534 -1.2323002 -2.2439353 2.63334 2.5166674 3.9851975 0.45712295 -1.2888558 0.24095878 1.176108 0.58226365 -1.0703847 0.7148663 0.37054238 4.0626183 -2.2514267 -1.1593759 -1.6317359 -0.3839746 -0.02960366 0.1586708 1.3385665 -0.17162275 0.80581474 -4.2029004 -0.035568267 -0.11773279 -1.6362486 -3.2603054 -2.1050518 1.6714199 0.38262376 -0.5080786 -1.5092604 0.33482984 2.2398376 -1.9703132 -3.0716693 -4.626981 -1.8916682 1.1573102 -1.5845037 3.9738533 1.864387 0.475149 3.5482445 0.69355536 0.6472474 -2.8668852 0.38075975 2.780813 -4.226099 2.9607143 5.4960837 0.7581071 0.025044814 5.7577558 0.10114929 -4.525867 1.7008934 2.3661935 0.48199838 -1.4571098 -0.80514145 5.024291 1.2995385 -2.3533022 -0.13014913 -0.7213899 2.9717364 5.6934276 -6.5548673 -1.2487746 1.3795295 -4.168062 1.4999298 3.487171 -3.6496634 -6.93576 1.3566538 -1.206964 -0.8776073 2.0133927 2.2268515 2.5682888 -3.1129026 -2.7451825 0.20046534 -1.6363459 -3.8194394 2.2182896 -2.1980426 6.559472 1.9332517 -1.7681401 -0.7798927 -0.44329384 2.06061 3.190166 0.7031728 -0.084311135 -2.6070478 4.5046315 1.4255241 -5.289093 -3.5060601 5.3547873 -0.7987718 -3.0998209 0.29651746 3.9431858 1.5193536 -3.8519983 2.2104645 -0.6135943 2.1522522 5.2964253 1.1239592 0.28571022 -2.728014 -1.66374 -0.63516027 1.5469716 2.3989697 0.9684211 -1.0031946 -1.8497908 -3.828028 0.07168642 2.3242345 -0.50498456 0.2379189 1.521238 -0.78524506 3.432627 1.9636283 -0.22099648 1.9993135 0.74400514 -0.4054932 2.2750163 0.8826815 -3.748461 0.56710136 1.2458304 -1.7421916 -0.16224892 -3.2777953 -4.3198395 0.82001895 -5.768905 1.3627911 2.7945664 0.49569666 -2.4383698 -0.28922495 1.6243185 4.7689433 -1.0858151 -2.428126 0.18028228 0.14165998 0.6145563 -0.07520209 -0.24465571 0.29708874 -0.7097757 -0.6639176 -0.13492605 0.5167531 0.88518155 -2.526499 1.046649 0.1700062 -3.5944028 0.29367396 2.4090664 2.924595 -0.31838232 0.08985521 -2.6313243 -0.7646859 3.195274 -1.4108411 -0.47525263 -2.8231556 0.60790026 -2.4893155 -2.6802697 1.7405399 -2.9201202 0.863009 0.5188826 -0.4491073 1.1426953 1.1806378 0.21832451 -1.2186661 0.16755372 4.4799094 5.962511 -2.1502905 1.4902271 3.246216 -1.2483686 -0.7060731 -5.260541 -2.690133 -2.2981853 3.843803 3.7180536 -1.3542746 1.8260782 0.41656792 4.0821195 -0.1863626 4.388721 0.30505162 4.0792155 -3.3568673 -0.76665473 -3.8058643 0.44828776 0.24184415 0.6622312 3.050408	Ibufenac is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 4-isobutylphenyl group. Although it was shown to be effective in treatment of rheumatoid arthritis, the clinical use of ibufenac was discontinued due to hepatotoxic side-effects. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a hepatotoxic agent and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It derives from an acetic acid.
10176752	0.7674758 2.2282586 0.31306398 -4.527294 1.1291153 -3.0445108 -1.1524838 3.895736 -3.3144407 1.9948461 2.5120916 -4.4848037 1.305754 -3.2650824 -1.0212574 -3.5732677 0.27932987 1.5884753 -5.2865534 1.1881377 -3.6318262 -4.0778413 -0.49320376 -7.538781 -0.83488685 3.8981779 2.2383423 3.4430656 -3.554503 -5.0292997 -0.36996534 -3.107979 0.39346486 4.767371 2.3865569 4.1621046 -1.557974 7.8298745 -0.09687829 5.994825 -2.7065482 -3.0547268 0.035003886 -1.0667696 -6.2962527 0.34719643 -0.86575294 1.4805485 -0.76463985 3.9779449 3.7991323 2.2902539 3.0046058 4.205948 2.638295 -2.7062285 2.0601776 -0.66297245 0.30565777 -2.3091118 -0.22209632 -4.8445783 2.4140031 5.721738 1.3644677 0.79645294 0.72303635 -0.40543675 1.7154404 -0.11054841 0.73596144 0.48464963 -3.714269 2.5190642 -1.4639403 -0.8859944 -1.3788563 1.5979333 0.59052444 1.1426896 -3.9082124 -3.1759386 -0.99920547 4.369236 2.073892 -1.3006887 0.018319957 2.2074575 5.2809424 -2.5334501 0.7980242 3.5040367 2.1763484 1.894816 0.83699447 -0.08022213 1.381411 -1.097521 1.556509 2.424775 2.3702521 2.023865 -3.3203115 -1.0141659 -3.5273595 1.8625395 -0.573759 -0.14170128 0.66256285 4.975995 -3.248764 1.7904565 -4.39902 -0.8558849 0.43033233 -1.0148675 0.2768373 2.9554398 1.4571062 4.929573 4.8838363 0.99637824 -3.2167683 -1.0272843 1.7724644 -6.255531 4.4074593 5.267108 0.31605837 3.6771643 6.141263 -2.1370156 -2.7604334 3.0848124 4.114997 -1.1477942 1.3238721 1.2490001 9.404866 0.59507793 -2.5379732 -0.14048648 0.3363029 3.8107414 5.9045253 -8.404266 -2.7853084 5.272129 -4.2420382 1.3249507 1.9431477 -0.6846093 -3.842763 1.7552745 -2.373647 1.0599226 5.038056 5.2945137 7.6758585 -1.3769008 -7.5004315 0.79417 -3.43584 -3.9453893 3.5841675 -1.8654641 4.8054266 4.695146 -4.218348 2.904631 1.3140062 4.0448365 0.737085 1.3699641 -0.9336267 -0.48118782 7.6639967 4.3973885 -6.549347 -6.75823 2.4996982 -0.29142886 -3.4409144 2.3242898 4.732401 2.8787284 -2.1080754 0.45154518 1.879652 4.6222105 2.900727 6.1409016 -0.6942245 -0.85672057 -1.2685513 0.5513631 2.033889 4.0486116 2.6355147 -0.278117 -4.451877 -0.96606874 1.7116306 3.4664028 -1.2449783 -3.481941 1.4772379 1.4201103 0.8211094 1.9374774 -1.312708 0.364377 2.533353 -4.4167275 2.4089885 -0.18919703 -5.5847697 -2.1993704 4.0111413 -1.0581555 -1.3861427 4.558422 -3.8295963 3.4981842 -8.310867 1.4017019 -1.8525425 2.2108395 -4.3746185 2.6211498 -0.35134283 0.6306577 -4.6735744 -3.403943 0.74866205 1.3729582 5.2841053 0.29901588 -2.1442897 0.65660155 0.7172563 -0.6995986 0.7202138 -0.28375015 1.7085925 -0.7668697 1.6189672 -1.2761673 -2.9914343 2.8494685 5.2928796 0.040019214 -1.3265064 0.9069226 -0.43212932 -1.6994686 4.8471465 -3.0385945 -2.5703697 -3.257832 1.3638566 -4.775543 -1.1165686 -1.7697983 1.8365204 0.32911742 1.0442995 -2.1221611 4.5630894 -2.4318054 -2.7048817 -0.9540175 2.9871309 2.8180084 1.4396658 3.086573 -2.99605 -1.6625552 1.6483135 -1.7583613 -3.9237685 0.4686458 0.20838574 -1.1432457 4.7501125 1.1661483 1.0526236 -0.1288534 4.0206504 1.0154009 6.932724 -0.54075766 4.271644 -0.25205192 0.76293015 -5.6473994 2.7645445 0.06881111 3.7571065 3.5582895	N-nonanoylglycine is an N-acylglycine with an acyl group that is nonanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and a nonanoic acid.
5492051	1.3222783 4.2470098 -1.2271562 -2.602715 0.43847525 -4.143006 -3.2077837 2.5722122 0.29786363 1.6963651 6.2003374 -4.5833945 1.2340928 4.9624214 2.7238207 -0.4606849 1.4744587 -0.24697758 -6.2058806 2.5053592 -2.5099301 -4.459969 0.3299918 -2.7423413 -0.47782657 -0.94958663 0.11507974 4.1931562 -1.6463034 -2.210611 -1.094158 -1.0955753 2.0728285 2.3890865 0.5026613 3.7465837 0.20186397 2.5635378 0.3180315 0.56831276 -1.089741 -0.3478718 0.5740848 -2.9494803 0.103871286 0.8734743 5.07475 -2.3913324 -0.42142844 2.346861 4.100691 -0.7480149 1.5835999 3.1016939 -0.3337656 0.046106488 -1.7215493 -2.20292 -2.9896612 -0.09085205 -0.028100818 -0.77998066 -0.16077366 -0.9227197 -0.41231275 0.72026765 1.4919922 2.6898456 -0.98629117 1.8476846 1.8628122 -2.002253 0.25007343 0.48588943 -1.5030507 -3.5042531 -2.2587965 3.1876137 6.63539 1.9150122 0.20114687 -4.1502852 -0.93105364 -0.22726779 0.44670808 -2.1650085 -0.58588976 -0.2623194 3.4486299 -0.28889292 -0.8790746 -1.7424293 -0.124122515 0.8000298 -0.12069788 2.260774 2.3121247 -0.5143192 -2.880272 0.36609083 -0.32057762 -2.9970074 -3.856208 -1.1528211 0.9818186 -0.0083492715 -0.43927985 -3.038904 2.8222384 -1.6058422 -4.5242386 -0.76688373 -0.7101429 -0.31657612 2.8409767 -1.8919597 -1.0998551 -1.3823464 0.34266913 3.427713 2.7649646 0.2572062 -3.8958716 -4.3138747 4.314855 -2.811976 2.919618 2.353944 -1.7932733 1.3995222 -0.20182627 -1.2704146 -4.5862937 0.51759094 2.5041056 2.8859444 0.8740084 -3.70146 3.829397 3.2865689 0.40416113 -1.3744476 -1.9153271 2.8888712 5.9950366 -3.2117426 -0.6940416 3.8394878 -2.6560724 0.106528565 3.5520108 -1.9240307 -6.8605375 -0.21928309 -0.6224141 1.2742407 3.0769608 1.376249 -1.4948069 -1.9005806 -1.9157696 0.5176427 -2.8190556 -0.77519107 3.025765 -2.3539844 5.825136 3.7861648 -3.045727 -3.6979992 0.9556157 1.5406481 3.8896027 -2.701195 2.113214 -0.8528057 5.2995334 2.2101932 -2.172773 2.0462127 2.3585465 -0.9759111 -4.6487675 -1.6936884 0.77474207 -0.12647755 -4.139792 2.1986437 -0.47448 0.8778365 3.168542 1.948178 -0.5888631 -1.3211092 -5.926346 -0.30480585 1.4959074 -2.2346175 -1.0398277 -0.8324579 -1.4629241 -4.811354 2.3897965 2.5377016 -0.23660901 -0.9017931 0.58940566 -1.587169 3.6396317 2.8214104 -2.0601203 4.038886 -0.5741603 1.7973131 1.2393953 -1.5327632 -0.8239715 1.816473 -0.4273007 -2.0604641 1.0270512 -3.3027842 -3.1006455 -0.9029952 -2.6723876 -1.6855512 6.652873 -2.9369037 1.1486791 -4.0243382 2.14065 5.5464616 0.90766513 -0.08735728 -1.0940268 0.3300506 -3.0183103 1.2528439 1.1123731 -0.8171142 1.648681 -3.5181377 -2.6775646 0.4280802 1.3236508 -1.2728851 2.9134378 0.6428112 -2.1460779 2.7250452 -0.58971226 4.7023683 3.267321 -0.97732675 -3.277167 -1.9106739 1.867604 -3.9577723 0.82008517 -4.0071173 1.3534846 -2.1684537 -1.460479 2.1059258 -3.5648713 -0.40352106 -0.004991144 1.465337 1.0426286 3.0547943 2.606561 0.32196397 1.996136 5.536831 5.2229342 -2.8120809 4.4359813 2.2744706 1.9531462 -0.5377015 -5.13731 -3.3546898 -3.3485663 2.5965626 3.5528133 -3.1371248 1.3401419 -0.03613317 2.68595 0.80638015 2.861697 1.4696466 3.1855066 -2.66872 2.3010342 -2.1527052 0.90290976 -0.43222192 1.582289 1.0754707	4-methyl-3-nitrocatechol is a methylcatechol that is 4-methylcatechol in which the hydrogen at position 3 has been replaced by a nitro group. It is a methylcatechol and a nitrotoluene. It is a conjugate acid of a 4-methyl-3-nitrocatechol(1-).
53239694	-5.7750335 13.837837 6.924822 -0.93677676 0.9720696 -38.69244 4.6990814 -2.174345 23.885763 8.070798 -1.8903272 -9.370925 -20.521395 15.936474 10.864413 -4.2073603 11.5423975 -17.074207 -48.145866 21.974726 -11.878856 -30.05874 -21.061468 -8.441043 -18.227074 5.042378 3.4266217 12.023327 3.978505 -11.50203 5.0361457 -3.126415 5.240228 17.07962 34.743393 -1.0382774 -10.182425 19.69318 3.2932253 -0.2516331 -22.107346 7.438281 -4.541659 1.4317837 -5.2514114 -0.84041095 -2.3502822 13.058505 -0.98218733 41.537933 13.444928 -6.314336 19.93203 0.90651715 30.577929 1.5895528 -8.678528 19.51263 -7.7171783 -2.942474 8.056808 -14.132342 1.3182496 11.168434 -11.788047 -0.5771482 8.229407 9.356755 -1.7157028 -15.87775 0.7626344 8.52892 -20.642548 9.295519 0.6921791 -13.591996 -33.703316 22.38479 -1.2969477 5.5090895 -19.226809 -13.220185 -10.00236 6.0271354 10.639544 -4.4152703 17.328085 3.7288747 14.6615095 -7.073086 -3.1412838 -0.86665756 -1.3994209 5.624981 -3.7458637 -9.466937 15.849406 6.4621735 2.0440772 -7.9510365 19.134644 -3.146489 -26.133831 -0.3929953 19.801498 9.166081 -2.2182994 2.3564026 2.3809361 8.9088125 -14.90354 12.88045 8.518117 -4.0757427 28.520393 -19.178968 -7.6283994 10.216567 20.324057 14.900449 18.1712 6.9459724 -21.547213 -7.4082656 12.206997 -38.907505 32.0924 14.737603 -25.798235 15.244942 -0.8519609 7.204757 -24.279316 32.299316 41.731102 9.311421 10.155474 -7.2417774 28.63348 27.36302 -16.571016 -0.4723181 6.855806 7.248453 41.542103 -12.463442 -15.576456 30.902779 -25.389938 4.0543003 17.23243 8.39979 -18.287098 7.911705 -0.84766483 10.6434355 35.929558 18.300982 37.48645 -9.573739 -35.09676 3.2962344 -15.930822 -0.22049701 10.92478 -4.4196 54.61804 15.305961 -21.28592 -1.1446154 16.338165 23.029444 14.504556 -3.525966 -6.526044 1.443565 22.687048 23.5611 -5.7287955 -3.2904916 -22.139837 4.335174 -19.457203 -0.17263925 1.1843029 -8.598399 5.5210238 -15.419881 6.6993227 -2.1601243 12.157631 10.668283 5.0705633 13.566954 2.8003395 13.204053 3.1577353 1.5027734 4.286149 4.497258 2.8998122 -2.2536676 10.977438 26.80547 10.484791 -1.1988183 -5.581449 1.8275589 -0.76563346 15.50546 4.116949 -5.4306817 -15.478435 -8.124814 -10.873976 16.181532 -2.5896878 1.2745463 7.9751825 -12.22393 -4.7112613 -3.2701616 0.095039055 18.139309 -7.716346 -19.522358 -19.045338 5.434746 9.990519 8.538482 0.66549695 5.1186123 6.239826 3.5043585 -5.6110263 2.2041192 21.158821 -1.789371 -27.090776 -12.464365 -7.432746 -2.9070807 -2.2378082 -3.9029777 16.80853 5.4915447 3.787789 -13.94076 -4.59559 -6.134849 6.891389 6.336863 -13.416902 12.740464 13.382695 16.999468 0.16164632 -28.431223 -12.366931 9.131676 -15.679317 -10.791461 4.2797885 -2.2549505 3.73311 -7.1717315 13.686862 10.098793 19.488703 -3.049782 2.2349465 -0.48211512 1.8093652 1.3111196 29.379261 26.468626 -3.2076194 -12.912521 13.7401285 12.679042 0.4829178 -6.6008363 4.5556307 1.6360774 18.500036 -17.1136 -12.412305 -9.113382 24.1768 7.079033 7.6170535 -11.748371 33.570164 -3.707939 7.4875436 -28.541626 -4.763317 -8.349488 15.128388 6.750373	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-Galp is a branched amino pentasaccharide comprising two fucose, one glucosamine, and two galactose units (one at the reducing end), linked as shown. It has a role as an antigen. It is an amino pentasaccharide and a glucosamine oligosaccharide.
56927725	2.501169 5.5453615 1.0402005 -5.217198 -1.0542408 -6.207004 -2.8731415 3.0893302 -6.1270046 5.3427715 7.2630186 -6.9699426 2.8945048 1.6252264 1.0926387 -3.4258692 2.411509 4.783054 -10.129784 2.404118 -3.806465 -2.9865408 -0.49608457 -10.32571 -3.9709785 6.750766 2.2445776 11.449025 -5.804687 -5.375313 -1.3274906 -4.6301246 -1.6442307 5.8528013 8.760999 6.655272 -2.3352113 9.610822 -1.4475037 6.244171 -0.37106127 -6.860975 -0.5057337 -1.4910218 -8.957208 0.96578825 -1.1134998 1.8132876 -1.810797 4.259867 5.9502463 4.033047 5.687369 5.486779 3.066775 -4.895265 -0.5195317 0.37452167 1.1200905 -4.3383355 -0.20104724 -9.28702 -0.2697009 10.61435 3.1483812 -0.69746804 1.0109764 -0.013020113 4.538501 -6.0583844 3.2149696 0.016875405 -5.2015915 3.461156 -1.0132565 1.3454181 -4.1343346 6.7702546 2.3004143 2.1136773 -4.748245 -1.551079 1.4111817 8.001141 1.7906935 -1.4341111 -0.32269526 1.4149424 9.373083 -5.956705 2.3365836 3.8606868 6.5388265 -1.4452506 -0.67643726 0.0020486116 0.31309372 -0.06459245 2.6170037 3.515495 3.937543 1.8925176 -5.4685774 -2.0923228 -6.2641497 5.0721827 -1.2237598 0.7434891 3.952648 7.95964 -5.7375736 1.8977786 -9.718305 -3.3902442 -0.78993726 1.1069887 -4.076874 4.488748 4.9363775 8.857366 10.941079 2.2656684 -1.3692136 0.47514722 5.7661657 -15.295112 7.2772007 10.797009 -3.3982582 7.0500355 9.406291 -6.0157566 -3.5859182 1.8931763 6.606549 -4.249477 2.5236037 2.2172995 12.042367 1.8038937 -4.9074764 1.1528413 2.5579603 5.4567037 8.949246 -13.469599 -4.395149 7.872988 -6.9570236 0.33081305 0.366638 -1.5545326 -8.636467 2.573997 -2.5973964 3.017756 2.37133 9.268105 13.180684 -1.7227498 -10.1856365 4.6842556 -2.2803903 -6.009167 6.1522264 0.39519605 4.5932336 8.204719 -3.9266205 5.5950212 1.8922554 8.047765 -1.2780359 2.059945 -2.168194 1.198312 12.928662 4.5346627 -8.137065 -7.912344 1.6345866 1.3499833 -6.1312323 0.47264513 6.941374 4.2278786 -4.30139 -1.2530569 5.0112467 7.255797 3.377431 11.065829 0.20665133 -2.842141 0.9741519 4.6150393 4.863388 4.6624866 5.6171103 0.8729943 -3.3295162 0.9020666 3.0589402 1.5338737 3.4545846 -4.9928246 0.6570726 -2.918484 2.532469 -1.177174 -2.6813462 1.5047982 4.5701146 -9.194592 2.8510835 -2.5487556 -3.1892245 -4.3521657 7.217624 -3.4792123 -2.8171403 6.956195 -4.220902 5.250693 -14.7782 2.5371141 -6.4072394 1.5251627 -4.9592433 6.158791 3.483166 1.6153302 -2.326768 -4.6504145 2.2996519 -0.6635053 9.570881 -2.2263055 -6.7241735 -4.2614026 -1.8863256 -1.8837427 1.7244241 -2.6610909 1.588375 3.152543 -0.55593246 -2.2177708 -4.305016 7.5868454 7.4283915 0.7544355 -1.8566879 2.5895927 2.7077692 -3.7506776 8.047911 -3.5958126 -7.0505915 -3.5850384 3.238588 -5.6666403 -2.212017 -3.2441854 3.6187534 1.8318099 5.3613887 -4.313824 6.954282 -3.6662173 -5.1815653 -1.9798816 1.0792661 2.7301996 0.39519125 10.647308 -2.0952554 -0.67963755 5.3824134 -4.892646 -6.30305 3.2448885 -2.63551 -0.51415586 7.6139355 4.6523385 0.27033183 -2.3121855 7.4699907 5.3521748 6.26797 1.3981205 5.433813 -1.7184757 2.325163 -3.3821256 3.0849042 0.9769625 3.8005838 3.0511072	(8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoic acid is (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with R-configuration at C-10. It is a conjugate acid of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate. It is an enantiomer of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid.
86289955	7.890664 3.7995105 -4.796925 -2.3023982 -3.4194825 0.6208159 -7.7670665 0.8201563 0.5133201 7.3304663 5.258662 -4.52434 1.5707889 16.775793 4.7379837 -0.7763581 10.20065 -3.2445333 -4.822524 6.966005 -5.090437 -7.89731 -7.237814 -0.6244741 -4.7426014 2.6898987 -0.34096992 12.750799 -0.38235956 -5.8705664 1.1563433 0.49549925 -0.1450654 6.34269 8.386661 0.44877937 1.788275 3.060381 -4.6192703 0.30321136 -4.3946958 3.6563306 13.385686 -1.8036405 -0.17789386 -3.5872161 4.8210506 -4.5939403 -0.547876 3.704131 5.6584964 -5.6749988 3.9746313 0.04182458 1.8343897 6.206049 0.09454515 3.1727645 -1.5069114 0.99905956 5.80058 -5.4161887 -3.4039092 7.073276 -2.8085968 -2.1372988 -1.3661432 5.1985264 -1.5030773 -1.9538544 -0.7130146 2.69113 -3.793364 -5.471973 3.8802931 -3.3315604 -0.25712046 6.93522 6.824897 4.503018 -1.7938744 -1.2209151 2.5216951 6.8547964 2.2898352 -4.684214 2.9055052 -6.895898 12.498728 -5.7749395 0.6983038 -0.82139117 -1.8065674 1.8326024 -1.1964412 5.413477 -1.2762766 2.831798 -6.0735655 -0.8690206 0.22973637 -12.003918 -5.5738254 0.28748032 5.4970407 2.0668974 -4.2765937 -6.8091016 -1.7447618 3.0235 -4.8328786 3.3989964 1.0184704 -1.1417704 5.3279 -4.903135 1.7630831 -1.8364902 5.816507 6.5546703 2.7493615 2.118814 -0.5220095 -1.6343511 7.3987694 -9.984832 7.000194 0.7319337 -2.319902 8.89986 4.312118 4.126478 -10.344313 0.8444059 8.394753 4.340846 2.6764483 3.5147047 6.2826853 9.395282 -4.2204156 -0.7023658 -2.2951043 3.606428 0.4849168 -6.0886807 -4.0700464 2.8630989 -5.9200864 0.73741394 -4.7922945 -4.3062897 -8.004332 2.7428272 2.419265 -3.9967034 3.2640996 4.0089617 2.938724 -4.902276 -3.4198394 1.0735121 -6.3710537 -3.3830886 -5.5170355 -0.52351373 2.0068645 2.2112179 -2.9639218 -3.2934434 -0.13358454 3.308697 0.9997948 2.5706215 -1.621492 -2.157564 -3.470414 6.9572434 0.27998602 2.880136 2.150252 4.8843193 -3.5042684 -0.9787097 4.0092063 -2.605421 -6.4340153 2.9206018 -1.1647673 3.4763227 6.156128 3.3176951 2.5473976 -4.3394337 -0.20259339 -0.22762583 2.2281914 -2.8872044 1.3361768 2.5983448 4.6535273 -2.7539918 4.968487 6.0851955 0.36306944 3.4909356 3.6893935 -2.8250885 2.7183151 6.3434544 1.3734303 1.7414162 -3.389233 -1.3133007 1.6432953 2.0642684 -0.23239851 -1.1458005 -1.3294948 -2.3245156 4.7439322 -4.3040032 -3.9855206 -1.0495554 -0.8528838 -7.1492524 0.6557026 -0.55969054 0.5577015 0.3040719 1.2169025 0.9195455 5.8789983 -5.9318895 3.5047913 2.9874253 2.1736097 0.542417 1.2872814 -6.859985 -4.7020755 -2.353103 -4.476843 1.4573439 -5.830346 -1.7373201 2.270162 4.4991264 -2.5656214 -5.615682 -1.4294006 5.0162096 1.7915941 0.5562566 0.05279433 5.3719473 6.305653 -3.515803 2.3234897 -2.2718782 -7.686556 3.1728632 -7.7396197 -1.1728197 -8.43846 -4.510231 1.2630256 -1.5044223 1.7237223 1.6929761 0.15538308 0.38807017 -2.3443742 7.84591 1.5153104 -8.60912 0.98051405 2.6999493 -1.3326389 -5.0713596 -9.874388 -1.4495485 -2.198107 2.0730052 1.1967291 -7.4263697 -6.853898 0.8113836 3.5174546 3.6556544 0.51858073 -0.22960675 9.299587 1.9834926 -4.2614017 -11.152179 2.740131 -1.6150875 -2.5971014 5.56271	(1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol is a fifteen-membered macrocyclic diterpenoid consisting of (1S,4E,8E,12E)-cyclopentadeca-4,8,12-trien-1-ol carrying five additional methyl substituents at positions 2, 2, 5, 9 and 13. It is a cycloalkatriene, a macrocycle, a diterpenoid, an olefinic compound and a secondary alcohol.
6695	0.32627648 7.757152 -2.7198968 -4.001795 2.6910002 -7.5463543 -10.722484 5.771076 -8.658747 5.8822703 10.978142 -11.641418 1.4684275 9.844557 7.4556236 -7.0990367 4.111085 1.3569835 -13.042665 6.037407 -7.8633466 -5.3765607 1.3149458 -9.61864 1.5792253 0.7647645 -4.226396 7.235771 -3.7429962 -11.304948 -1.1766884 -1.916765 0.07554902 6.189821 2.1849155 7.40331 0.30907524 8.375235 2.9056387 0.8556904 -3.255655 -0.17379415 -0.7167825 -9.347245 0.33153433 -0.21645142 10.62812 -5.710677 -0.4131253 6.7701516 11.549493 -0.5849811 6.115567 8.606766 -1.2254704 -1.4416473 -3.6253781 -8.6427965 -6.750556 0.07186684 -0.5986309 -5.356707 -1.6287607 4.964795 -0.25943226 4.7024274 1.777869 0.15970114 -3.4414425 6.153065 1.6496146 -4.7844086 -4.2149634 1.5462029 -3.4236586 -3.1618073 -4.8983026 11.174952 12.665888 8.354641 2.8453534 -3.925912 1.3606974 3.7014675 1.155784 -1.2834588 2.0505247 -1.5995585 12.160069 -3.15601 0.55678654 -5.522166 -1.6878012 -1.2354141 2.2099652 2.1396756 1.9677001 -0.52579314 -3.273723 2.5905702 -5.2941756 -7.6178694 -7.049212 -0.80792487 1.7244388 3.650005 2.4765267 -5.0774274 1.9303443 3.1837318 -7.9152536 -1.9911891 -8.890197 -3.6798208 7.349111 -1.6416204 1.0446286 4.193983 3.0348334 11.176268 8.534466 -1.909401 -5.804838 -3.389419 13.689208 -10.87253 9.069519 9.473559 -0.4994011 5.0650015 10.159201 -1.6321867 -12.47521 5.645587 10.678561 7.881776 -2.2814293 -7.8902884 4.6271715 8.577885 -6.0523043 -0.5878943 -3.224338 3.6512141 13.478585 -9.587131 -1.3668942 2.4435732 -8.614089 2.2440674 11.157788 -9.364439 -17.995825 4.6378393 -4.053246 -2.7004538 5.9278846 1.2067553 3.5810297 -9.528719 -2.5613234 -0.7485887 -7.862945 -2.9644978 13.452781 -2.4593773 13.743822 9.128287 -6.838203 -2.3351462 4.263164 3.300229 7.8656654 0.55800974 3.9574394 -3.3895562 11.667428 3.2317767 -9.9074335 -0.0015330911 8.753431 0.9718956 -10.756334 -3.38172 4.917599 1.0012882 -12.963871 8.660787 -0.96269333 0.5139768 7.0349402 0.059975684 -1.9869744 0.90044236 -6.890468 -6.440225 4.929767 0.62388146 -1.1644145 0.5416993 1.099575 -13.737035 0.09946485 4.827411 -1.1704634 0.7951695 1.8548795 -4.1785865 6.294882 4.5284905 -6.069965 12.925856 6.7406125 1.2612438 9.285082 2.2005453 -2.761476 3.287522 -1.3111453 -5.833308 0.19535294 -10.508937 -10.820292 -3.9320998 -11.223489 1.3716716 10.429415 -4.867674 6.0459514 -6.93378 5.4194756 13.751495 4.375637 -6.589286 -1.1216853 2.1625593 -1.5577396 0.9725037 1.8397877 -1.950426 0.8827866 -7.1852946 -4.4864883 2.0725272 -2.357729 -6.2430835 10.2356 -0.73495954 -9.3849535 4.0206776 4.0947895 7.436956 9.293233 -1.8920422 -4.621804 -2.661732 6.8692207 -3.635618 0.14794183 -14.338288 2.8694453 -4.1352634 -9.481103 4.3088408 -5.9164124 0.472192 -1.0232314 -0.30294484 4.912289 8.837489 4.33403 -4.144807 4.1962795 13.061962 15.0317 -5.908452 3.2856045 7.666671 5.332706 -3.0677934 -11.948195 -8.936729 -3.4976077 11.939754 7.9408984 -0.9892511 8.297176 -4.3271627 6.980638 1.9606967 3.903718 4.2064023 9.494136 -5.208978 6.6468945 -7.525233 3.8691628 1.9429783 1.6259451 6.9353456	Rhodamine B(1+) is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an organic cation and a xanthene dye.
5288251	1.2843664 10.83343 -7.474716 -10.389997 0.13549133 -11.720418 -15.95963 5.555779 -6.438609 3.992067 10.503227 -16.651434 -1.0819298 8.214179 0.87009996 -5.8737717 8.205512 -0.7576312 -18.587921 10.034619 -11.369992 -4.2023134 -6.096259 -14.723009 -4.0965858 0.13706402 1.3312976 16.856953 -7.1828775 -9.896435 0.026462898 -1.0171692 4.688764 12.984671 5.0220003 6.985194 2.263362 5.7203665 0.061833717 3.4034445 -8.835865 0.80522394 1.4397603 -6.3643217 -8.729686 -4.6942163 9.785535 -9.294996 -1.9798203 6.4430637 11.207176 0.8755574 6.5693574 6.544914 1.700678 2.4848921 -3.2272186 -4.859625 -9.570457 -5.255387 1.7128716 -6.552012 1.6642171 9.847839 -5.8710017 4.4986243 4.9287252 5.221741 -1.9845704 7.4565344 3.8702178 7.248292 -9.523776 -2.018139 -5.8904085 -3.9150517 -6.584181 10.266591 14.516636 16.897364 -4.846358 -9.23126 -3.9966125 8.324011 4.4364243 -7.5952716 0.37167227 2.3957887 18.312895 -6.5948358 -5.776629 -6.587373 -1.9757407 3.7650635 -2.9166996 5.4581933 -2.7361927 -2.2173164 -7.9806604 4.9435163 4.484919 -7.540815 -13.269718 -4.4005404 5.0842123 0.56292254 -0.9585562 -4.4893856 -3.3385494 8.546044 -5.6878552 -4.1087465 -8.199286 -2.2542808 11.932485 -9.041006 3.9915884 5.153524 3.9261324 12.31071 5.4213023 -5.422732 -8.05754 0.87646216 8.377961 -12.492046 17.014732 12.954973 -1.2286988 5.307061 13.703098 -1.5738521 -16.846897 12.240996 14.862458 2.1190503 -0.8929797 -1.4903544 13.085518 8.213999 -3.7454882 -5.7936125 0.10781306 7.107683 13.490162 -16.00007 -7.6091337 12.5006275 -14.4143915 0.18116 9.209161 -5.0434947 -12.522756 2.790579 -0.8264088 -2.471322 10.529744 6.7417912 5.130038 -9.803389 -10.090122 -2.4643202 -11.1845045 -7.564384 5.5930486 -12.998215 22.87261 7.8593607 -7.1204214 -4.727157 -6.0743165 1.3143419 13.091855 -2.1062903 3.3245058 -6.5057726 8.306732 6.3937593 -11.5186405 -5.1723843 11.562749 -0.7006357 -8.212145 -3.14213 9.745705 1.2116214 -9.038844 5.5021334 2.2908404 7.0664835 17.037403 2.8061938 2.1417642 -4.3750067 -9.924716 -1.6442536 4.5009155 -2.558932 1.6700419 -0.25960287 1.4457526 -11.951369 2.107774 7.7350616 0.1729795 2.774444 4.186533 -1.0028086 9.891252 7.1671515 -2.8273613 8.456692 4.3210793 1.545684 9.476693 4.9419174 -3.8461227 0.09710446 -2.2721596 0.4010784 7.4263363 -11.755718 -11.601837 -2.8096805 -13.229174 0.699897 5.5176764 -9.556757 -3.4921546 -0.038677916 1.1938136 9.738475 -1.5008088 -5.931342 2.1500711 5.389863 4.199689 1.1090353 0.75151515 0.778951 2.1674027 -8.412773 -7.3491983 2.3141515 -2.8141098 -6.8389134 7.4090595 3.5891945 -8.778103 1.5896406 10.604966 7.094195 6.7859054 0.74267536 -8.901609 3.6380718 10.69985 -8.898535 3.8873253 -11.304165 0.49040768 -7.7798333 -8.106371 4.0864763 -7.715805 -0.3412463 -2.0175853 6.3064775 5.5872626 4.315857 -0.90372443 -4.211792 4.521396 13.7728615 18.334631 -9.440418 0.9115447 4.095893 -6.3427944 -3.093078 -16.19494 -7.2596993 -5.899648 6.3129487 6.8793316 -4.0770426 3.029313 -1.8940203 6.2959504 -4.8989234 8.013483 -0.014377788 12.534317 -7.8391967 4.1715612 -12.737346 3.9120111 5.5165596 1.9215825 9.358749	N(2)-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide is a leucine derivative obtained by fpormal condensation of the secondary amino group of 5-({2,3-dichloro-4-[1-methyl-5-(piperidin-4-yl)-1H-pyrazol-3-yl]phenoxy}methyl)-2-furoic acid and the carboxy group of N-amidino-L-leucylglycine It is a member of guanidines, a furoic acid, a pyrazolylpiperidine, a glycine derivative, a dichlorobenzene and a D-leucine derivative.
91724	-2.747021 3.8638399 -2.9449363 -0.2691295 2.4201958 -3.721808 -7.475011 -0.5060211 -0.8201822 -2.4733803 2.8008003 -1.9188508 1.2438376 3.8922732 1.1125085 -0.047880024 3.0048528 2.977985 -9.758699 4.172644 -1.5346825 -0.9542291 0.73737323 -4.3201604 -0.42327437 -0.5006154 -2.241601 4.308968 0.2030003 -3.5126216 -1.1674553 -1.2817172 4.4758763 3.001411 1.6501318 3.6005316 2.4075987 0.98780817 1.6216491 -2.5787714 -1.3168862 -2.1628244 -0.548928 -4.978506 -1.7123072 -3.1732314 5.3923635 -4.0435476 -0.3760459 1.0707029 4.9894586 1.2298877 4.984071 3.5491154 -1.8211267 0.34861085 -3.3488526 -3.620147 -4.9281025 -1.3041734 -2.0201387 0.95507425 0.31122124 2.6608992 -1.6978086 2.4921443 -0.5230806 1.9552922 -3.2159464 4.4867563 1.1781778 5.3217335 -1.0302017 -2.250684 -3.2347312 0.7183272 -2.5397918 2.4681935 7.3548236 8.465943 2.6951466 -0.9825104 -0.08643794 3.2204792 -3.0658584 -1.4827561 2.2223809 -1.5561838 5.8748784 -0.15897027 -1.7107159 -4.7630916 -1.3973978 1.2854009 0.46498415 1.786096 -1.8033812 1.0284412 -5.481968 1.3303415 1.5473493 -1.6133229 -4.507345 -2.1122813 2.6732268 0.8697611 1.9001964 -1.2957706 -0.6525557 2.2557895 0.32041773 -5.4369497 -2.1887577 -3.2463543 4.0284925 -3.0149825 3.012317 2.684236 0.19174 3.7974207 2.7188652 -5.156806 -3.4571917 -0.04621689 5.69823 -3.0795798 4.6951694 1.7820735 0.77847093 1.9021387 3.7450485 -2.518271 -6.5835986 3.6776216 6.9707227 2.4053872 -1.220698 -5.476754 1.4128876 5.516795 -0.79977864 -0.51329243 2.014973 1.5073067 5.7498674 -6.0251884 -3.724412 2.2087567 -6.71142 0.080103114 5.50774 -2.6687868 -7.6876864 1.4813755 1.1120868 -0.9622137 4.0808735 -0.88494486 -2.7768188 -4.6953373 1.31401 0.20849027 -3.6035469 -0.82425976 3.6963282 -5.0223937 8.671838 3.0732114 -1.2631032 -2.92194 -3.8709757 -0.95888436 6.5718827 -4.825776 4.0878043 -4.2535286 2.2764938 -3.5763097 -3.921808 -0.52658284 5.435539 0.38143194 -1.4373895 -3.3827586 4.629168 -0.3571802 -7.3520017 3.4912996 -0.84870005 -0.75151306 8.09922 -0.5729879 -1.8866243 -1.7510135 -5.3720827 -2.5093188 2.1731005 -2.9819977 0.19830672 -1.9516515 4.695044 -8.217791 3.2715037 -0.78894365 0.4716954 1.1843066 -1.313918 -1.9555125 4.2046223 -0.5436989 -3.2016182 9.182105 3.1687648 1.3387318 6.2270594 1.3074763 -2.061238 2.9271011 -1.7062137 -0.8098438 4.1247306 -7.0076 -2.8910582 -2.941196 -3.3688655 1.0513434 3.53328 -7.101706 4.165092 -2.3784206 1.1400708 6.6709776 2.2245498 0.18629003 -1.4444084 -0.08495799 -0.8147381 0.9460345 -0.374986 2.4016407 1.2077683 -7.5985255 -2.7177281 1.122718 -0.9496707 -2.4809747 4.686232 0.24950163 -4.5175924 2.09937 0.43002027 4.3569083 4.80328 -2.054163 -4.1995955 -1.5147413 3.9386425 -4.8536882 3.2383308 -4.8774476 -1.534013 -0.7621403 -3.9720037 1.1991439 -4.272113 -2.9092238 1.0849904 2.4522886 1.6489604 1.3287919 3.3498068 -2.4959598 1.1557443 10.259051 9.090992 -4.3593426 3.5464315 6.2913194 -2.17328 -1.383503 -6.4092197 -7.256367 -6.5729656 5.091827 1.8508804 -0.7247254 2.3444524 -1.461563 2.4552689 -2.2531044 1.9258916 3.858739 3.8163188 -3.707762 3.341472 -1.4084022 1.4341025 4.2315245 1.6611116 2.8862631	Fenpiclonil is a member of the class of pyrroles carrying cyano and 2,3-dichlorophenyl substituents at positions 3 and 4 respectively. A fungicide used mainly to control seed-borne pathogens in cereal crops. It has a role as an antifungal agrochemical. It is a member of pyrroles, a nitrile and a dichlorobenzene.
119058220	10.16805 21.76253 7.573905 -10.501167 6.401375 -25.30467 -7.1146207 16.736822 1.0489019 15.7694645 22.711422 -15.897712 0.9388089 7.041314 6.0803494 -12.484126 6.302836 2.0725493 -34.50843 11.944973 -21.610937 -18.24299 -17.231657 -20.98176 -18.66116 10.088336 5.1819067 21.652695 -10.839255 -17.498253 -1.0037 -4.5587864 0.7187427 17.123463 24.235016 11.111669 3.3660133 22.875496 -0.2642008 7.7336707 -12.503293 -5.4168625 -4.6485953 -8.929907 -19.936747 2.5407104 7.4669824 0.0914318 -4.920623 8.508303 25.733015 1.0626276 16.01728 12.581187 19.123308 -8.733265 2.4929893 -1.9615401 -8.6066475 -13.368679 5.35278 -15.2387295 8.311892 18.231213 -0.25123912 0.1896646 7.7564564 1.0380182 7.3864865 -2.5859091 1.9506996 5.451013 -21.298252 8.354167 -3.0254493 3.6836545 -19.570274 10.62919 7.8546753 6.745898 -10.776687 -10.474798 -0.48955464 12.0209055 3.4107256 -2.6759965 11.533858 8.276021 20.284166 -12.064942 -2.7099888 1.6831522 9.61385 1.5721619 -8.627063 -0.5470579 14.841404 -1.7584805 7.075287 6.458527 11.820994 9.754968 -12.389113 -1.3131804 -6.564825 0.12477304 1.7742147 -2.1341653 9.773729 24.548195 -20.21858 -3.1497285 -16.51577 -4.9424624 15.436785 0.7568847 -6.180761 3.3931494 17.25067 16.905512 25.678228 -2.7411382 -23.156702 -0.5700367 15.229384 -31.361574 31.460897 21.11738 -3.2202349 24.450811 17.03373 -4.559105 -19.06185 19.560728 27.052574 0.085939355 10.434765 -0.3379451 30.703838 16.507551 -1.978565 -5.608786 4.9814606 17.859398 29.96534 -28.914244 -6.4955297 30.656717 -24.770378 1.9513184 14.098751 1.0176723 -25.333832 2.438683 -6.8583703 5.3524733 17.03684 23.66398 28.198061 -11.621933 -17.54141 5.251167 -20.766499 -13.369423 14.086718 -11.110197 26.954622 16.670591 -19.84446 1.8756063 7.6323023 16.238615 9.616458 -5.4656363 0.71970296 -6.1773715 28.129004 10.720884 -2.9217796 -9.451282 1.8682047 0.55722284 -8.933945 -3.1508474 14.476229 1.6608682 -4.534534 -3.4882653 5.1481237 3.0469801 14.452234 17.726448 2.0225346 -3.2381647 -6.2118998 6.740102 5.0976706 -1.8541447 0.07429433 -0.17612383 -9.895457 -10.1161375 11.957259 17.427994 3.4486492 0.71575356 3.37731 -4.6192455 13.943334 11.80404 -0.6384177 3.5061672 3.89191 -1.1139611 0.6480782 8.771893 -4.650997 4.2852087 15.45211 -1.9945924 -4.17065 -3.5785184 -12.011431 8.818578 -23.701595 -7.831021 -6.994659 -1.654234 -1.2093246 0.9429366 -0.4025197 14.027493 -6.4352827 -9.035486 2.3964925 1.4597014 22.632633 -6.3184037 -4.934753 -6.0355988 6.392246 -1.3656394 0.09445904 -8.366008 12.727784 1.9044641 3.1656249 -6.072486 -5.23559 4.8588862 16.844698 7.5590286 5.525094 0.862157 -1.044906 5.6008234 8.977836 -21.050686 -8.429634 -7.1241574 0.8751352 -9.939947 -4.547866 -5.6004295 8.486243 -2.9996376 8.253612 1.4782106 13.684034 -7.2398415 -2.49373 4.2061944 14.382535 0.6905248 20.078136 10.533669 -1.1130555 -12.483688 4.7316294 1.3148165 -0.70077217 -4.9287133 -11.246656 0.82468194 16.59255 -4.524397 0.6709694 -9.485005 10.307894 -0.7811314 19.008945 2.0519013 16.207926 -6.39976 6.1849484 -17.405663 -1.5324229 9.484199 6.3760304 8.767082	(2E,5E)-tetradecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (2E,5E)-tetradecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2E,5E)-tetradecadienoyl-CoA.
86290051	-3.9749534 12.021651 -1.8473414 -16.517721 -3.0351505 -25.246609 -0.60983837 10.508375 -10.292058 10.354305 11.575619 -20.726734 -1.2092413 -3.832705 -2.627426 -12.965134 1.1121118 -4.0107665 -26.07411 12.319169 -18.141285 -16.663776 -12.237615 -19.218857 -9.737748 9.992619 9.9241085 11.219908 -6.736794 -22.80008 -0.15666868 -7.7242703 -0.17984042 20.130049 12.866391 10.596445 -6.3697014 15.584467 1.2502563 18.13565 -7.1692553 -1.2614102 -5.676868 -2.3685896 -22.10556 4.4377637 1.9111749 4.1510663 -8.9534855 14.88615 17.354927 1.6907511 6.663409 12.711051 16.099802 -2.8078852 8.042498 0.7054063 -4.5355463 -8.488862 0.56041884 -9.478768 16.990728 13.305981 -16.227322 11.770916 12.476727 5.2732143 -1.4280063 -0.8568172 3.4981248 12.807789 -22.999931 2.1858912 -11.775721 -4.096896 -13.464534 -0.3663807 10.505358 12.987898 -20.124254 -14.558902 -9.6387615 14.564265 13.339102 -6.6794105 9.861638 15.416237 17.597313 0.07093648 -3.627445 2.5906873 -3.7020054 11.744555 -7.330714 6.126263 7.0500927 -4.4299684 -3.479062 4.9234505 9.665142 1.1568778 -15.372733 -9.430058 1.058962 -5.9650726 -3.9753537 2.0176628 -2.0521388 20.695923 -17.242939 -6.5056057 -19.19181 -1.5745695 10.141397 -7.607829 4.027771 15.0483675 6.3516273 19.010628 12.523364 -3.334699 -14.040564 -2.0252142 11.494097 -24.476192 30.30259 27.302008 -1.1976651 15.033434 26.658188 0.5966961 -24.117752 23.100843 24.475437 -5.14034 -0.13291508 -3.3032696 34.195442 3.4968176 -9.712751 -4.435306 6.310113 13.793312 28.037073 -25.27779 -6.6085224 19.965694 -18.098328 0.70678174 9.259537 -3.5851607 -18.025011 7.333258 -2.034538 -3.8078003 22.543528 10.238367 23.263498 -11.7791395 -24.869017 0.580831 -18.816635 -14.099353 6.9724455 -17.432287 35.018627 16.282887 -15.743053 3.3709264 -0.108476564 13.854815 11.908064 5.627164 -0.07500604 -12.304035 32.818417 28.040194 -25.512722 -23.643583 11.547371 -3.565504 -17.087229 7.116107 12.669634 2.6180813 -8.84016 7.3285174 8.690411 9.220708 25.127584 17.095919 6.626646 -6.7606196 -5.820237 4.3658338 11.166011 8.118649 2.6082146 -0.8280284 -7.906714 -13.482584 6.7302 13.509104 2.1719196 -6.6410937 13.715384 5.8581066 10.140744 11.772588 5.1713457 6.7533712 8.176757 -0.92372715 10.177152 10.778934 -17.172077 3.6180706 9.86952 -1.0680797 1.4985033 0.5057677 -12.6609745 8.657359 -27.584785 -1.5529352 -4.753396 3.859879 -14.042419 8.6476965 3.4067645 8.67005 -18.703495 -5.3651285 6.010971 8.717616 9.356946 -2.7420683 -5.9549737 0.023976803 8.99667 -0.96832275 -5.17156 -5.5722337 4.980964 -7.4264207 3.3162003 -1.8833871 -14.182129 8.036366 21.380983 8.251778 0.16820627 14.381929 -7.8070183 2.5691924 16.001545 -12.849699 2.5383444 -3.9286578 4.0264745 -15.5550585 -3.450251 0.22028415 3.8137412 5.016401 10.210174 10.172813 18.795612 -5.3407793 -6.574674 0.57236326 9.526893 11.795486 22.369928 0.58305234 -5.000337 -2.648571 -2.8118863 -3.6044774 -15.901306 -1.9536343 -4.969901 2.6815102 18.158504 -3.3801837 4.836893 1.6279896 9.658462 0.82410336 24.055077 -7.4615026 18.71541 -11.068241 -2.1878161 -25.125597 4.402275 5.4285116 18.406078 7.0071526	Desferrialbomycin delta2(3-) is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrialbomycin delta2. It is a conjugate base of a desferrialbomycin delta2.
71464619	-1.018054 4.44416 -1.5451782 -8.842561 -1.1669691 -10.648549 -0.46357572 4.3602824 -4.0921516 1.010666 2.863768 -10.055053 -0.3748671 -3.5606506 -3.3250968 -5.505963 -0.9072797 -2.7991767 -9.55745 4.3430505 -7.8707094 -6.630176 -2.9304888 -7.194586 -3.4615262 1.6483951 4.738944 4.716194 -4.6189265 -8.481919 0.2979153 -4.7203603 -0.07782245 8.041965 4.091314 4.825352 -2.5775807 5.0805607 0.37729868 10.415347 -3.2848043 0.44344312 -2.4216802 -1.608945 -12.482791 -0.43273512 -0.82902426 3.6927326 -2.8268359 7.3583994 5.6644974 3.1184895 0.6120301 5.38675 4.7399664 -0.14787728 4.6193466 0.828589 -0.8219044 -4.2546825 0.0072645843 -6.025574 8.18161 5.884702 -7.602924 5.2453594 7.1066885 4.5191035 0.11951835 1.1734585 2.0161436 7.2117143 -9.34593 -0.40141255 -4.7491026 -1.4166946 -5.0229344 -0.41195166 1.8851918 8.500024 -8.622759 -4.77728 -4.603152 7.190943 6.5926676 -5.052411 -0.740375 5.432131 5.9828057 0.33831888 -2.637578 1.2470324 -1.7324662 5.253368 -1.5977023 2.7224643 0.8558619 -1.2246542 -5.139757 2.3410757 3.397501 1.5723944 -4.621989 -4.9052796 -0.80218613 -3.6462526 -3.6916697 0.7484762 -1.9235104 5.574792 -5.7437215 -4.641352 -7.3625484 1.6141999 0.8310174 -2.0024784 3.8205051 6.097196 2.2516997 6.820939 2.724606 -0.13103448 -5.370901 -0.6023653 2.3693898 -7.0357046 10.799177 11.283349 -1.4024587 1.2765145 11.997956 0.27207658 -6.979968 7.234824 6.16763 -2.8971305 -3.2980072 0.24908635 14.861204 -0.38617247 -2.1245148 -3.5113502 0.55636793 6.5326276 9.995843 -11.888527 -3.211164 5.8602805 -6.8681183 -0.050344117 1.9004655 -1.5354276 -6.770593 3.647791 -0.1831088 -0.3242056 7.7881 5.3544016 8.072547 -3.637576 -10.521376 0.565486 -2.8804154 -7.5731263 1.7213006 -7.806827 12.598868 4.4023786 -5.1146135 0.014932275 -3.1941473 6.7773595 3.2545943 2.092772 -1.0058832 -4.062254 13.041911 10.450791 -10.9323845 -14.188555 6.63493 -3.1834648 -6.2699494 3.643089 6.9394274 4.2166724 -4.4574924 1.6948359 5.3173714 7.668599 9.530694 8.67204 3.117891 -5.6386895 -3.266912 1.258497 4.921712 4.4234247 2.686094 -1.8932922 -6.8220153 -3.4117665 1.5681926 6.2523427 -1.6020755 -2.9079366 6.364876 3.316362 6.0833974 4.9825454 2.438169 0.38073352 0.12527803 -2.291325 3.6759639 2.6972039 -7.665487 -1.1959885 5.481068 0.91118085 -0.5723235 4.1571145 -6.039634 4.6276813 -11.753791 1.7054421 -3.9417093 3.4670653 -8.544513 6.4058714 0.94039506 3.2534835 -9.223509 -4.0931177 3.8800871 3.4138687 6.6565733 -0.9929046 -2.0805814 -0.60021126 2.6754637 3.0461688 -0.46958473 -1.0262501 2.8448136 -5.056277 -0.977733 -0.6651093 -5.2510924 1.558995 9.031047 2.9960403 -3.1988735 4.825156 -3.376973 1.3143742 8.676595 -3.446295 2.251339 -0.8065125 2.241977 -7.5813656 -1.1630188 -0.09576106 2.7590144 2.4191744 4.5804787 3.779681 6.7903366 -4.477999 -3.1770582 -0.15737975 3.777817 5.4689155 6.9820495 -0.9658554 -1.3648486 0.705867 -3.0569923 -2.6400867 -7.480251 1.1167283 0.74553984 2.1152136 7.4336615 -0.8206056 0.60397345 1.5047567 4.101906 -2.595543 12.182966 -2.1450903 5.697899 -5.36788 -2.9969711 -8.6914835 1.620667 0.66802114 5.379333 4.628929	Leu-Asp-Gln is a tripeptide composed of L-leucine, L-aspartic acid and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a L-glutamine.
43833355	2.4152474 7.542135 -0.24943727 -3.8363647 0.7473322 -5.3268046 -10.001853 0.055741593 -6.9041505 2.409659 6.4300537 -2.7648928 -0.31743172 7.041042 3.2176712 0.3773114 3.1475947 0.7285615 -4.6590915 6.087751 -5.163501 1.7459264 -2.4652278 -5.401357 -0.7062844 -1.9874374 -2.4975305 8.786529 -1.2469635 -3.92866 -0.21895103 -1.327225 0.09109238 0.9466905 2.3685753 0.533273 2.946476 3.5475554 -2.1634903 -1.7034082 -5.6904707 1.5821135 5.770577 -0.98266584 -0.9690443 -3.9225914 7.102544 -4.366118 -1.1816686 2.0867357 7.72336 -0.92469436 2.7040756 -2.0351079 -3.0104995 -0.49472415 -1.6998106 -1.2218089 -5.734305 1.7436383 -0.44929168 -1.013159 -1.2033708 5.9161873 0.2961256 3.4011958 -3.8985312 -2.8624828 -0.682404 1.5709727 -3.1545515 4.6117053 -1.9825904 0.9900742 -0.4498657 -1.430766 -3.436176 9.183329 4.2578635 6.921191 1.1383924 -1.5130454 1.3667672 2.566448 -3.1586466 -6.405291 3.9230518 -4.9949865 11.501378 -0.7736524 1.1913252 -8.9963 -1.7669748 2.5794878 -1.2552267 3.1431751 -3.86112 -0.39460486 -6.6403136 -0.32449389 -1.092665 -4.4214168 -6.0362296 -3.2663288 3.3725955 3.061956 -2.5157676 -5.761404 -0.5164615 2.342874 -2.682964 -5.358154 -2.1080475 -0.16997927 7.842752 -5.133979 1.891587 1.5361257 1.6213336 4.2619114 0.3469715 0.21388248 -4.680855 -0.3046544 9.112093 -9.903059 5.282725 5.1124706 1.3251277 0.7278167 4.2818365 0.78072095 -8.299021 2.457163 4.1194286 3.0283637 -1.100625 -4.6507783 -1.5254973 2.5482056 -4.64059 1.8541441 1.6243305 2.406517 8.998435 -4.039301 -0.18678866 2.6364055 -5.234004 2.9851632 6.6169863 -5.5829906 -10.041753 1.511942 0.22867669 0.16908735 1.3673443 -0.22082812 2.2771084 -6.7515645 -0.7774024 -0.89435333 -5.488595 -3.1676002 0.34784544 -1.7428515 10.378793 3.2835865 -0.9574608 -2.627571 -1.7493478 -1.5882337 4.5424895 0.56169474 2.4446208 -3.372129 2.6218283 0.41914058 -8.321127 -1.5088054 5.310564 3.2008467 -4.9442463 -1.9597602 4.2756715 1.4827805 -6.324327 2.4773312 -1.2767053 1.4210896 7.705497 0.1668468 0.24972086 -4.0410137 -5.3824587 -2.9915597 4.7609673 0.8418288 0.28199494 1.9362252 3.460546 -7.5907903 3.8153245 3.634627 4.6493535 2.5710256 0.8223471 -0.71449196 3.6148355 5.891389 -1.3908424 3.59556 -0.6687831 0.9639768 3.364335 1.561794 -2.457952 0.24592596 -1.6603239 -2.6878097 5.7465224 -8.62272 -3.950335 -5.0425076 -6.218482 -1.6059196 4.100926 -2.554244 1.109984 1.1667466 2.6226568 6.8124585 5.3441677 -0.3128848 0.012364805 0.7711496 -3.04541 2.4114738 -0.68986547 -1.3749077 -0.42009854 -6.039311 -3.0577905 0.24236338 -4.28852 -2.384333 1.6248149 1.3348802 -7.070804 1.2326328 0.70145875 7.438221 5.91758 -1.5705754 -2.597356 2.2598455 4.2518 -5.409534 1.3744277 -3.931335 -3.948071 1.0491117 -5.4898386 0.24790004 -5.8338947 -3.3946419 -4.5610294 -0.44171378 3.4797826 5.424418 1.4502633 -4.592329 -1.0775865 8.185479 12.094918 -5.94627 0.946905 2.3485286 -2.7243147 -3.1942186 -8.496995 -9.586762 -7.3108325 6.9626265 3.455544 -3.600408 3.5016994 -2.7099104 4.452014 -0.44363973 1.5438925 1.7859402 9.060858 -4.14897 2.0661101 -6.6979427 -0.46193194 -1.3677993 -0.403606 3.3129134	Diphenylpyraline hydrochloride is the hydrochloride salt of diphenylpyraline. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It has a role as a cholinergic antagonist and a H1-receptor antagonist. It contains a diphenylpyraline.
71728390	3.7295911 8.087401 4.2804523 -11.554096 1.2703257 -8.040529 -5.7386813 7.886568 -8.182513 5.884859 10.064497 -11.1727915 2.904296 -5.0781913 -2.7871995 -6.279898 0.2988598 9.328362 -14.786407 -0.7210901 -6.890833 -4.058549 1.5385623 -18.442749 -3.8604407 9.5958805 0.7348465 13.629665 -9.046471 -9.066571 1.8350656 -8.5560465 -3.1023815 8.368223 11.985766 8.675622 -7.1595135 20.378204 -2.1027389 10.569582 -3.4175622 -12.750776 -1.4607954 -5.4538403 -15.228755 0.040443003 -3.7622273 6.4347553 -2.0154755 10.660475 11.428758 6.179961 9.076964 8.218147 6.917536 -10.80811 2.3224502 -1.9645209 -0.19132827 -4.899792 -2.9137735 -16.09815 1.3824153 19.276293 7.9125395 1.7434293 0.43991318 -2.2896795 7.459412 -3.2424502 -0.14350483 -1.4115177 -7.9443307 8.543297 -4.0224695 0.73702633 -3.368972 10.411368 3.069586 3.0065212 -10.268676 -2.1956882 0.37496978 11.090382 3.9671316 -0.09254515 5.2032857 5.7828603 19.206226 -10.41491 4.507835 8.759774 8.968219 -1.445083 0.6262739 -1.664105 3.6398497 -0.24875498 8.613776 9.594607 8.247139 5.948648 -8.037701 -1.6907876 -14.355305 7.4220886 2.4325895 1.0581455 5.020614 13.787538 -6.6030602 6.8380017 -13.27745 -3.3006222 1.2916226 0.34511006 -4.500343 6.7499685 9.4893265 13.384026 17.798145 4.6915636 -7.8817215 -1.5554986 7.0305066 -23.74835 12.060313 17.818354 1.7756977 11.428025 17.27756 -10.035667 -6.803547 7.6592517 12.315042 -3.377172 5.8039684 5.077946 21.105593 1.8681506 -10.821095 1.490978 0.19243687 6.9792233 17.163473 -24.14811 -7.300617 16.58774 -13.202477 2.4057918 4.0880237 0.43473995 -11.74206 4.1825895 -7.2534423 5.4305573 9.286459 16.347763 24.124243 -2.695879 -17.465351 3.578582 -8.315083 -11.519261 11.49434 1.0236201 10.25328 14.484364 -8.732608 12.105086 7.5289345 13.46299 -2.4431376 2.66818 -4.2508597 -0.70451117 21.39365 8.568273 -18.441156 -18.59578 2.0074286 1.910529 -7.8426986 2.946644 10.766232 6.6996593 -3.382811 1.7564675 7.901434 12.906352 3.3289666 20.650068 -2.9149892 -0.86038095 -0.1300037 1.741154 4.186788 10.832235 7.63306 3.3046737 -10.016605 -1.0102738 5.550694 6.068367 3.2261891 -10.593916 1.4502319 0.25017637 0.54081875 2.4315128 -7.5176945 -0.78942055 8.250984 -14.40644 0.70281076 -1.4749398 -9.368275 -4.2847266 14.959377 -5.1162086 -5.3732686 10.857475 -9.2146845 8.979961 -28.053343 4.491335 -8.316016 1.6639867 -10.041934 10.012757 2.9892266 3.6967013 -8.001307 -9.091103 2.43731 1.9247749 18.80308 -0.29406685 -8.58546 -0.28001416 -1.7940325 -3.7170403 5.281895 -3.9834447 4.677296 4.8425117 3.1167831 -2.9950414 -6.2077336 12.913757 10.159887 -1.4661994 -2.7022681 1.2631183 3.878882 -5.525663 10.587638 -11.379034 -9.9712105 -6.176321 3.3540156 -9.517412 -0.6772433 -6.71853 9.287492 0.008647844 1.0368519 -8.6845045 11.906115 -5.709884 -7.7952847 -5.77206 2.5851033 4.373186 2.296919 19.02619 -6.345366 -7.067638 11.383737 -6.145327 -8.590756 0.19143775 -4.989526 -3.167333 13.56817 7.5072794 3.06026 -4.739735 10.359116 8.783015 13.165725 3.8713706 10.655326 -1.3289024 6.7604074 -11.380178 7.9046392 -0.8242891 5.8170233 8.236235	3-lauroyl-2-oleoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol that has oleoyl and lauroyl as the 2- and 3-acyl groups respectively. It is a 2,3-diacyl-sn-glycerol, a 1-lauroyl-2-oleoylglycerol and a dodecanoate ester. It is an enantiomer of a 1-lauroyl-2-oleoyl-sn-glycerol.
153009	-0.12108956 4.6665354 -4.9298077 -4.405404 -3.8719196 -5.8040957 -4.3871074 3.7513113 0.66582644 1.0231601 8.741028 -9.340098 3.1178346 16.7058 7.221001 -2.872052 9.275519 -0.14805804 -15.055636 1.0736982 -1.2475811 -8.489823 -1.555703 -5.3543863 -1.3067827 -1.8565853 0.8567488 14.350701 -2.7392688 -3.9758873 0.83281726 -2.6915526 5.973903 5.1812882 5.0250926 7.5158877 2.416777 3.3398054 1.1792679 -3.5882883 1.2476413 -0.7988703 0.49028653 -11.288774 0.99043167 -1.0663328 8.659393 -4.9800777 4.3649716 6.48209 6.038116 -3.1812806 5.89503 7.953954 1.5169044 3.0230496 -8.69515 -5.3309164 -2.43573 -2.4694574 0.3373234 -2.842473 -2.3669903 4.4508233 -3.1402833 -0.35543525 3.4696653 4.105475 0.32435483 2.6644888 6.194181 -1.989828 -3.312519 -1.4745114 -1.7717298 -4.17396 -8.53132 10.204476 11.932649 6.916893 -0.36881402 -4.480054 0.83759844 1.8552768 0.7430371 -2.4242203 -1.1001637 -5.5660453 9.172044 -3.9284766 -4.044825 -2.8739314 3.1422744 -1.2687119 0.10846011 4.0154924 3.7937148 2.9339402 -3.663115 -1.0433135 1.8270522 -11.805821 -10.497707 -2.5878477 2.2636395 2.5894787 0.017538175 -3.2268465 5.3886237 -3.048254 -4.211242 0.018347867 -4.70718 -3.279876 4.9959044 -5.005107 0.50857705 -1.2072752 4.1890187 10.419311 5.8245006 1.5276821 -1.1433938 -2.0424218 7.3942533 -11.634208 8.693006 3.3358636 -5.0595527 4.1298203 3.211154 0.64578664 -11.98847 0.17558184 12.137965 5.6665606 -0.7771705 -1.1316593 8.918976 11.733774 -4.7112246 -3.2045407 -4.865764 6.306766 8.377289 -11.321523 -2.6104698 1.9678305 -9.852356 -0.7389403 4.419287 -2.7562497 -20.693913 4.2787523 -0.8971193 0.37655666 6.8006516 3.2716968 1.2256818 -8.014688 -5.691051 4.3685308 -1.0906761 -7.102892 7.4212704 -1.7741086 7.8161674 8.246347 -3.2475874 -4.958611 -1.4095659 6.1278067 6.4582367 -2.4049563 -2.1471167 -1.907992 5.9055166 4.7091846 -2.018853 3.015371 2.998059 -2.0748236 -10.234681 -6.075484 3.057912 -3.4437833 -8.816628 3.458166 1.8807652 1.828363 4.5420237 3.2270744 1.8603212 0.5661844 -4.10723 -0.84101766 4.243348 -6.2865877 0.0019789618 0.69294626 1.1635222 -7.6293764 2.8799498 4.470041 -2.0126803 0.4326719 -0.38921154 -5.953394 6.644784 1.1008941 -2.5427911 7.660997 1.8757944 -4.421394 2.8710992 -1.1227492 3.7397938 3.3949678 1.2106364 -2.3129098 2.2066934 -4.1976943 -7.4090104 1.4501691 -6.900148 -1.5842855 5.8712606 -5.637212 2.9929018 -4.805934 5.692349 7.984191 4.7386413 -4.197464 -0.35897258 -1.126063 -2.6692386 -0.9221098 -1.1561283 -4.8959255 0.05227837 -5.4917145 -6.0701494 -1.3347752 0.9259242 -0.23293772 2.9021325 1.8284261 -3.8150303 1.8910377 1.6894208 8.119243 4.3130093 1.5458374 -2.3462758 -2.9395306 4.866265 -5.4081573 0.47095284 -7.4540663 0.39260882 -8.752903 -5.3479233 1.9073255 -9.599675 4.506717 2.454328 2.485543 1.0100899 4.6582413 2.4014547 -4.143723 2.8652568 11.076843 5.603783 -3.2296984 4.833553 8.734525 2.7416792 -1.7736295 -15.859121 -1.9866796 -8.209642 7.424514 7.0957217 -6.895403 0.51653546 1.1195694 10.356487 2.7372103 1.5196232 2.5142002 8.216925 -2.1764202 1.3275001 -5.7733703 2.6607208 -0.10112343 1.5339502 3.4581614	Mollicellin H is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by hydroxy groups at position 3 and 7, methyl group at positions 1 and 9, a prenyl group at position 8, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotricyclic compound and a polyphenol.
16061125	5.5686803 11.032217 0.18305683 -6.740781 -2.9321234 -7.952736 -7.601546 2.670149 -10.500855 6.690266 11.900812 -7.7961063 4.7398324 4.3728514 2.6073823 -4.717223 6.323901 4.0434513 -14.739214 5.462834 -2.8192973 -4.87192 -0.9196148 -9.05859 -7.0716295 4.1564 6.1712637 11.857111 -6.010736 -6.981159 -0.51365906 -4.408147 -4.7751875 5.517683 14.626089 8.278151 0.7181823 5.690005 -0.14515385 4.409588 1.7287335 -6.025754 -1.0127203 0.4178778 -8.059297 4.0710115 -0.8898785 1.5171027 -3.2019851 2.7920425 7.713207 6.415896 4.937677 5.895135 0.22519296 -3.6586425 -2.4214687 2.1910768 1.7997489 -5.5497003 1.1957735 -9.106024 0.13709505 10.169434 1.5837252 0.94081384 3.8598964 0.23922619 3.9661665 -9.398952 6.7684464 -0.27999014 -6.1910152 0.42911533 -2.1456516 2.8998594 -5.945421 7.814056 3.8144128 4.8936715 -4.4994216 1.0957576 2.509339 11.134211 2.0624623 -3.5364444 -3.8132381 -1.6534377 10.406673 -5.51314 3.1989682 1.6314056 6.7099476 -1.9973023 -1.2754662 2.518609 -2.2620285 0.3849149 -2.2586293 2.4985893 4.802984 -0.40810797 -6.5029063 -3.5866008 -4.527599 5.869991 -4.251057 3.6548743 3.131014 5.4372015 -5.4529996 -1.7987894 -11.214036 -5.669086 -1.1737295 0.3619874 -8.384815 9.087358 5.640511 10.154995 12.102287 0.004252404 3.3643904 2.4946826 8.61379 -15.828725 9.4386835 11.814684 -6.1557713 6.944006 9.403228 -4.271535 -4.67904 2.271359 8.279664 -7.0336494 1.6462495 -0.27022964 12.300599 3.1432745 -1.6384195 0.54593277 3.4048111 5.647296 8.44522 -14.633999 -4.14959 7.2821927 -5.70538 -1.6010388 -2.2991292 -3.184495 -10.540414 3.9569304 0.54719645 -1.9273186 -1.0577228 9.011269 12.821043 -2.3806727 -10.000549 7.6466265 1.1731926 -4.815444 8.730844 0.7012465 4.6418605 9.414591 -2.3645296 4.1235948 -2.5773447 10.227949 -1.0825769 3.0189846 -3.2313356 3.917283 12.394078 4.1824684 -5.663864 -5.895934 2.3668401 1.4274251 -9.304487 -0.7392427 6.734365 3.4213715 -5.893592 -2.67288 3.950316 6.741775 3.9310546 10.639972 2.0262392 -3.9879484 5.132072 6.596364 8.326611 2.4248078 6.437131 1.7515681 2.9277458 2.624043 0.8732261 -0.8756745 3.1567683 -4.044644 1.5595379 -6.6267037 5.7410307 -2.6749215 -0.17280471 3.5831292 7.4168677 -7.2729225 4.9220004 -3.5992658 1.5475138 -7.6327305 5.1823626 -4.155235 -2.9232457 8.371337 -4.658332 4.113131 -14.055198 4.6630445 -8.591066 0.8256993 -3.4491003 6.6268206 4.3256803 2.314578 1.3721384 -4.351856 4.535516 -3.2167737 5.6599917 -4.203768 -7.8969383 -9.71142 -4.6309605 -1.428295 1.9699786 -4.821831 1.4320726 5.8280272 -4.854312 -0.46118957 -5.175284 9.040461 8.328597 2.8536644 -0.15335575 2.7279382 2.5739834 -6.8599653 9.955213 -0.030119061 -8.906924 -4.7582273 5.8251977 -5.4847507 -4.043681 -4.0530095 1.8587841 4.5885453 10.597642 -2.503709 8.242386 -2.184746 -3.0290308 -2.3080256 -0.66868967 1.148259 0.1922844 11.241201 -0.25617266 3.7410889 6.5839324 -4.322692 -8.394861 7.552212 -2.967805 4.821334 7.6532526 6.1142187 0.3262751 -2.1110332 7.809164 6.7079177 5.5322847 1.7595472 4.72324 -2.4503038 0.7507232 -1.67643 0.16053598 2.0227706 2.7154107 1.7529439	Resolvin E2 is a member of the class of resolvins that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid carrying two hydroxy substituents at positions 5 and 18 (the 5S,18R stereoisomer). It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a rat metabolite. It is a resolvin, a diol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin E2(1-).
49792052	-0.5987762 11.378162 2.3190606 -2.0522363 -2.954607 -19.80039 2.6886525 1.6420085 9.964281 4.9286933 2.5847735 -5.1818614 -6.926072 4.8175564 2.1518755 -0.25970086 6.637124 -5.436738 -22.425251 13.237428 -6.7852955 -17.778242 -13.42333 -5.42545 -8.215838 2.981537 4.2126045 8.012347 0.76644343 -6.857789 2.8160481 -3.6091263 2.0168574 9.264692 15.104001 2.4075105 -3.009894 10.976308 0.5162533 -0.18248981 -11.029036 7.80646 1.0498593 -1.934171 -6.394423 -0.41844243 -0.13094795 5.422086 -4.963031 15.49483 9.977295 -2.7456682 8.428951 3.9065983 12.454449 1.4040315 -2.164914 10.663447 -4.3119454 -3.8274946 7.5461245 -8.241478 4.0753846 12.211998 -7.029893 0.15797985 6.592796 3.2395885 1.9819189 -5.1932096 0.8332731 4.8638787 -13.37488 3.3784516 1.1132596 -2.9720163 -14.606777 10.669374 1.0663955 4.391477 -9.533549 -8.788863 -4.103057 3.0944426 4.417076 -4.9510484 9.224413 3.2208445 10.57796 -2.290487 -1.21999 -1.1305748 0.0776488 4.761248 -2.693824 1.3429374 10.903438 -0.44952095 -1.0325215 -4.160643 10.871532 -0.7270372 -14.108013 -3.3971696 5.8626904 1.2364839 -2.8561661 1.4419312 2.386807 7.772728 -8.550099 2.4492114 1.1933619 -0.57951 14.448857 -8.012972 -4.1721916 4.7481184 9.807863 7.157684 6.7191024 3.338426 -14.907982 -3.3658395 7.5248766 -15.411918 14.668199 11.743977 -10.288782 9.162579 1.3853923 7.2650576 -16.007925 14.951787 22.26687 0.99445665 5.673999 -1.9541795 20.011574 12.426552 -4.2644253 -0.6620044 2.0184138 6.482776 20.16003 -12.735939 -7.047116 16.548359 -10.436776 2.0595887 6.273366 5.1893263 -13.508152 3.0428026 2.5529032 6.748718 19.176735 12.068772 17.845476 -5.602295 -16.083944 -0.70468885 -11.489659 -1.1974818 2.9456534 -4.700698 26.222704 5.5163794 -12.275159 0.0007100478 7.995562 10.158858 10.147319 -3.1377604 -3.698305 1.2516326 18.348623 14.096077 -2.3733943 -0.529673 -8.179552 -0.8777857 -10.844769 2.4479656 4.288969 -0.10779955 2.1510553 -5.422221 4.790089 -0.6349598 9.29382 7.095188 4.939084 2.560428 1.1155249 7.7878914 6.568394 1.6405628 1.2513583 0.35795674 -2.956026 -0.7088585 7.3023567 11.859792 6.376674 0.26622128 1.5768564 -1.2054563 2.7287405 8.7756 5.218374 -1.0603634 -6.6651554 -1.7217753 -1.672734 6.2538466 -4.0065136 0.17726302 8.617981 -2.9244778 -1.9863356 -0.054530203 -3.3866017 11.940014 -7.463484 -9.06296 -8.399227 6.1547885 0.6650207 5.0285482 1.1641643 4.240485 0.43073875 0.59093654 -0.8113688 -0.7034902 9.160257 -0.07517484 -13.180475 -8.881392 -0.8751022 -0.45817778 -2.333371 -1.6773709 9.392231 -1.4755096 -1.2642905 -5.6728296 -3.1469562 -2.3571022 6.03773 3.7013245 -4.5417123 5.721181 4.578322 7.306437 1.1598125 -13.711484 -4.1550465 3.6964698 -7.033988 -6.093239 2.2727277 -0.5040207 2.8755484 -4.0090494 7.486625 2.6311114 8.368236 -4.905963 1.1149641 3.623923 0.9466634 -0.9220511 14.605262 13.403488 -2.9358997 -8.077733 4.141543 5.328461 0.38869047 -2.1568444 0.6741388 0.8387308 7.9907694 -9.601765 -4.943228 -2.9168818 9.546879 0.75879806 7.079751 -11.165945 17.953539 -3.3486922 1.0746641 -16.515827 -4.0841727 -3.3252013 9.693909 7.082883	Alpha-D-Kdo-4P-(2->6)-beta-D-GlcNAc is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage. It is an amino disaccharide and a glucosamine oligosaccharide.
91847961	-3.5619962 5.910929 2.7685945 0.028684124 0.82137847 -20.82657 1.5664139 -0.23620811 11.028966 5.0449023 1.6594878 -5.555636 -8.883342 6.1492114 6.3147964 -3.8373911 4.1428456 -8.344723 -22.705595 11.588226 -7.2147913 -14.294716 -9.951456 -5.5454025 -7.5081196 0.6067221 2.3579135 6.5605392 -1.0137893 -4.847848 1.1187688 -1.7609595 2.3609538 9.751909 14.1584425 1.8550816 -5.634729 10.093398 1.678676 -0.6605839 -9.333148 4.2325263 -0.06982772 2.5913527 -4.175282 -0.35652635 0.8694677 5.354546 -2.0893455 20.28617 6.6390567 -1.4476494 11.1633 3.1537666 12.508846 1.6294987 -5.446351 9.672392 -3.9918394 -3.5457938 5.3946486 -6.8439155 1.0680993 5.004197 -7.8601036 0.6894971 4.7325287 3.746321 0.1622309 -5.824785 1.8249465 3.260951 -8.417078 3.2255368 -0.7486409 -7.2856574 -16.650045 11.523304 1.3788822 4.0507255 -7.143829 -7.419113 -5.108288 3.4407766 4.73762 -2.748903 5.8826103 3.2846615 8.471367 -2.4166522 -0.8844249 -0.25857288 -2.0986645 4.616808 -1.3198137 -4.179668 10.485146 1.1862694 -0.8188435 -2.209768 6.1482973 0.101317294 -13.768767 0.18876794 8.32995 3.1311107 -2.8529646 0.3078953 2.3928275 4.578968 -10.315782 5.480074 3.871709 -2.5714118 12.712239 -8.253372 -3.2256982 6.0158825 8.032173 10.153554 9.330854 3.311413 -11.258673 -5.8690796 7.6589727 -16.488935 16.033274 6.512187 -10.64533 8.022061 0.8155121 3.6641464 -10.8502035 16.302765 18.056465 3.4988196 6.4799924 -4.037985 14.938265 12.469202 -8.677965 -0.44192046 3.2666614 3.646247 21.99464 -7.04296 -8.143578 15.333701 -10.990015 1.2709441 8.837814 1.6720302 -6.6341815 2.0103781 0.60324585 5.4126697 16.963448 8.257058 18.36483 -3.405467 -16.499063 0.97390956 -9.668664 0.79712844 4.954399 -2.8747773 25.445005 6.2326827 -11.798245 -0.62480855 9.161983 11.001632 8.68073 -1.7040877 -3.3382373 1.1322132 14.093373 13.960262 -2.9838636 -2.4100952 -9.47703 4.8462987 -9.385933 0.8965226 1.6969128 -1.5889965 2.6628728 -6.5640244 4.270587 -0.33992043 7.3810225 6.0397143 3.9596443 6.9756556 0.68399185 5.1025515 3.9992635 1.4074025 1.3334116 1.5692828 -0.76605844 -4.3367176 7.018316 13.179095 5.176787 0.4978742 -1.5661497 1.3550591 0.6974194 8.960624 0.4789409 -2.3276467 -7.290161 -3.123148 -3.6278496 7.7040496 -2.2654362 -1.2182559 3.409968 -5.8105893 -3.4645436 -0.39879808 -2.8548207 9.536886 -3.631032 -9.870067 -8.095727 5.171029 4.5042567 5.5272703 0.18521391 4.5562944 2.216634 2.3660872 -2.2118273 1.0887033 10.550274 -0.55372816 -14.496663 -5.8643074 -2.6078687 -1.275409 -0.57823414 -1.7943236 6.36918 2.3679671 3.5877435 -7.2920856 -3.566901 -2.2455547 2.8789153 4.238325 -5.1620636 4.9096146 3.9792545 6.6887865 0.5201148 -13.629632 -5.342365 3.224412 -5.5178638 -6.5738935 3.1990833 -0.7241985 1.1305039 -5.516181 5.8473086 6.20364 8.642069 -0.82029206 1.1332686 -0.44274488 0.7382648 3.5606444 15.3277855 11.980459 -1.3158805 -6.981788 8.086526 4.840343 -1.6699679 -2.323447 1.8694721 2.311767 11.608897 -10.047567 -3.2141995 -3.4172957 12.826705 3.7810767 7.5196166 -7.386113 17.365187 -2.3667266 3.336429 -14.347432 -2.8195872 -3.41456 9.472031 4.061036	Beta-D-Galp3S-(1->4)-D-GlcpNAc is an oligosaccharide sulfate consisting of 3-O-sulfo-beta-D-galactopyranose and -2-acetamido-2-deoxy-D-glucopyranose residues joined by a (1->4) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc, a N-acetyl-D-glucosamine and a 3-O-sulfo-beta-D-galactose.
135767898	1.9400415 6.5400305 -5.1129036 -3.6099277 1.1548653 -4.7320495 -4.8694205 2.45389 -4.0939355 3.0357091 3.07004 -5.980878 1.9638069 8.211418 3.2353354 -2.815536 0.8022863 1.7937814 -6.5573354 4.2088213 -1.835882 -3.8096254 0.58843535 -5.433279 -1.8997374 -0.17973629 -1.2326789 2.870423 -2.4042382 -2.6502674 -0.38353932 2.792949 2.8312268 5.6146536 1.3601898 3.8940866 -0.05887834 0.12169563 0.5085406 -0.73485714 -0.66556185 3.4504876 0.3791436 -0.79208493 -1.5353222 -0.0771271 8.075114 -4.879264 -0.6306518 0.6438569 3.9955854 1.468794 2.8182127 3.9701495 -1.1731074 1.6819897 -2.2817302 -4.1030393 -2.3588586 -1.9001873 -1.1230298 -3.6287508 0.8930487 3.3094378 -4.422936 0.34808433 -0.7287271 2.0725055 -2.9743805 1.9514703 2.8463554 3.5223608 -4.9789166 -3.0106843 -4.021595 -2.7515807 -7.866411 5.35181 6.845535 4.97178 1.2787566 -5.2612796 1.4923643 1.3454626 -0.69078004 2.0082555 -0.20457174 1.6019325 6.961956 -2.9804382 -5.5777793 -6.9760785 -1.8167245 2.5734687 -0.21053733 1.7060289 1.6382155 -1.5964904 -3.6312563 1.7929888 0.6006566 -9.217005 -5.713488 -3.1380808 4.3297167 -0.48259515 -1.677396 -2.1589146 0.3959187 1.9332154 -3.0096219 -2.0092452 -6.560212 -3.8265855 4.4981117 -3.2768 4.269554 1.1789719 -0.61332226 6.8481565 4.95294 -4.63647 -4.653012 -1.2653923 7.503323 -4.669202 8.660655 4.1302214 -1.2563505 2.9953768 2.956514 0.4262411 -8.268583 0.8192252 8.539258 0.6346394 -0.8122167 -3.9234939 2.5960405 4.609687 -4.151025 -0.62198544 -1.5446119 3.9703474 7.906915 -5.033582 -2.7081523 3.6193814 -7.7927275 2.0485258 6.644412 -2.9276147 -7.6091146 1.5924253 -2.1683185 -1.4664533 4.451284 1.6653038 0.31130993 -9.397951 0.7079696 -1.1606543 -5.985211 -1.2502532 3.7234058 -4.8045254 9.367143 3.2570949 1.8158393 -2.788916 -0.6921255 -2.452749 7.9531374 -0.55991924 2.8430326 -1.743185 4.332527 0.71608436 -2.2531216 2.04886 5.0652475 -1.7144252 -3.8266323 -3.8497744 4.5681686 -1.0075845 -4.624812 2.3502717 -1.3555026 -1.8072497 11.035474 -1.7272618 1.1848714 -1.1981441 -4.6440897 -3.5414767 1.8061663 -1.9520664 -1.9760748 -3.2959702 2.7439961 -7.733531 2.206016 3.214118 -0.56797475 1.0985162 0.0005365014 -2.3710482 7.2169857 2.1280088 0.5095886 7.166926 4.0514655 5.2680545 6.5541844 4.850033 -1.1632721 2.8313634 -1.8902726 -2.7710564 2.4623637 -8.9913 -5.0953703 -3.6796403 -7.218082 -0.44698274 6.1991897 -3.9155035 0.7583843 -3.966475 1.780862 6.979641 1.2568048 -4.2844925 -1.5775477 1.5043168 -2.8018126 0.9685171 3.1635034 -0.91065615 2.6854014 -7.055591 -3.2172728 0.1736633 -0.52233005 -1.0434546 3.7148755 1.1768732 -1.3085608 2.732787 2.423419 4.9286923 1.8940754 0.4660868 -3.668454 1.2443479 4.1131234 -2.3746486 1.9188812 -7.9057455 -1.5366701 -4.1371136 -6.881359 4.962476 -4.67479 -0.095000595 -1.2724677 2.5700731 0.62424594 4.973537 -0.09944542 2.6259568 2.936377 7.102194 7.1205 -4.6971974 4.0009713 3.3670285 -1.434365 -0.41085148 -3.075459 -3.8384635 -0.40069327 4.857462 1.2794693 -2.3255568 4.710654 0.14963354 1.2044998 -2.260202 2.1680622 -1.3182085 3.487933 -1.35875 0.4879462 -5.7655053 0.6983099 2.7594736 0.976571 0.52220523	Dehydroluciferin is a member of the class of 1,3-thiazolemonocarboxylic acids that is 1,3-thiazole-4-carboxylic acid in which the hydrogen at position 2 has been replaced by a 6-hydroxy-1,3-benzothiazol-2-yl group. It has a role as a luciferin and an animal metabolite. It is a 1,3-thiazolemonocarboxylic acid, a member of benzothiazoles, a member of phenols and a biaryl.
16133895	0.71599597 0.7971295 0.09675236 0.27410978 -1.7495394 -0.2861116 0.46816754 0.89617515 -0.4835536 1.3954262 2.0983489 -1.0486798 0.93774116 -0.33853054 0.05671546 -1.6605346 -0.04772911 -0.2551039 -1.3633348 0.840739 -1.3566456 -0.5264343 -1.6581134 -0.07520099 -1.3518965 0.052112132 -0.96898234 0.20491333 -0.8001785 -1.6186279 -1.2142628 -0.8122372 0.1945304 1.3074718 0.95319206 0.33930188 -0.012035655 0.34947807 1.2489601 1.3119416 -0.8381586 -0.8282409 -0.149884 -0.052364454 -0.4811237 1.2153683 1.284804 -1.222778 -2.5162497 -1.9779656 2.5490808 -0.5743226 0.85905135 1.4430182 1.139811 0.9344119 -0.05824749 -0.5028006 -0.53903574 0.041617796 1.154093 -0.5285603 -0.2797645 0.26308402 -0.5244508 1.2205256 0.77812314 0.5129684 -0.30203605 0.091961525 0.60235685 -0.30339164 -1.7277553 -0.44980073 -0.5115069 -0.7732245 -0.20996335 -0.63090795 1.2402114 0.7848075 -0.23701414 -1.0582608 -0.50609356 1.0682381 -0.48498148 -0.77649206 0.11276033 1.2611996 0.7586442 0.5088405 -0.47505373 0.0032383166 -0.38183257 0.23503539 -1.5580517 0.51688373 2.1701937 -1.1730525 -0.1406361 0.22101091 1.150804 -0.09821699 -0.7984581 0.32697362 -0.9777229 -0.57184196 0.61975944 0.28922963 0.39859056 1.4879069 -1.0174907 0.44531995 -0.27911386 0.17689592 -0.38127476 2.0273519 -0.77849823 -1.5475636 0.5662673 0.16990936 0.87155575 -1.2879723 -1.4175637 -0.55977315 -0.2705923 -0.5604725 1.6850953 0.5216574 0.6950412 0.76097023 0.65460503 -0.83193517 -0.77965415 0.10421881 0.42855698 -0.23578471 2.1451676 -0.19901669 1.0881494 -0.1826719 0.65018904 0.6281526 0.3808316 0.4749207 1.0381885 -0.49908918 -1.0315603 1.9240489 0.87300605 -0.8167581 -0.024955362 -0.51051354 -1.1147882 -0.76510286 0.33795032 0.39652523 0.41376883 0.046634033 0.09171225 0.51163936 0.153081 0.5490813 -1.5149306 0.6883429 0.72852874 -1.7093304 1.5661511 1.2282226 -1.1825261 0.2688317 0.68517804 -0.11344716 0.4618571 0.15249737 0.9345234 -0.06573389 1.5575324 0.43274072 0.97040695 0.12824664 -0.5102229 0.5428391 -0.3411422 -0.9542533 -0.6173515 0.19980012 -1.7888954 1.1337847 0.9020497 -0.14825872 1.8027129 1.587085 0.62543494 0.14680937 -0.5102662 0.68213403 1.5431896 -0.3772589 0.32658508 -0.1700205 -1.4313283 -0.9327784 1.2763383 2.0670323 -0.34381425 -0.29696614 0.50567406 -0.41850355 1.1214631 0.92513746 -0.8977404 1.347868 1.3637305 0.68746084 1.5926583 -0.81553304 -1.0034878 0.279689 0.8435248 1.0933253 0.7675999 -1.2536732 -0.61878735 0.8307137 -1.7340528 -0.94642687 0.80462086 -1.3103998 0.10854373 -0.5355251 0.5604651 1.6804395 0.39071462 0.3816877 0.93134385 0.5573792 0.026566274 -0.27815324 0.2716742 -0.16844916 0.96568954 -1.0170337 -0.9778026 0.17421478 -0.611038 -0.8607307 1.5121409 0.73443705 -1.3633466 -0.051991627 0.6449117 0.4970917 1.4702362 0.9077499 0.19761643 0.30920997 0.07043944 -0.39556772 0.40499625 -0.8859731 1.1370078 0.16364175 -0.7056131 0.0072345883 0.3777166 -0.9433911 0.43868756 0.25793228 1.5604349 0.23187014 0.3675754 0.95510995 1.6215743 1.2494613 0.74480677 -0.59114003 1.4507607 0.61759603 -0.4371689 -0.48047662 0.26283062 -0.94838715 -1.869209 -0.24176428 2.0204449 -0.42213666 -0.28545803 0.24286014 -0.37523705 1.1367977 2.592629 -0.16190775 0.3487448 -1.3001012 1.1416339 -0.2147788 -0.5328327 1.4761736 1.1277909 -0.88094974	Potassium metaphosphate is a potassium salt of metaphosphoric acid. It has a role as a fertilizer, a buffer, a food emulsifier, a raising agent and a sequestrant. It is an inorganic phosphate and a potassium salt. It contains a trioxidophosphate(1-).
71581063	3.519353 10.21697 -0.21655434 -7.8489313 -3.1121953 -11.032738 -5.270554 4.6269927 -9.837311 6.588435 10.819581 -9.9781475 5.1097574 2.222894 1.0682255 -6.890725 4.749613 3.5708308 -16.815361 7.0574975 -4.499908 -6.8830976 -3.8887475 -11.17335 -6.017554 5.381124 6.1621385 11.068656 -6.707687 -10.223594 -2.5026944 -4.472296 -1.201557 9.2160845 12.871577 9.538495 -1.2661566 7.811744 1.8393294 7.836588 -0.5744467 -4.7985444 -0.21632387 0.36992332 -11.371679 5.267461 -0.556021 2.2230124 -5.691536 3.3259304 8.86965 6.0634074 4.0790424 7.6981287 2.044922 -2.7664099 -0.97251153 1.4830296 2.2049215 -6.5669503 -0.048213333 -10.0760145 2.2593555 12.475501 -2.680538 3.1619396 4.6985693 1.6325803 3.2635443 -6.6645136 8.586899 3.8159966 -7.4529467 -0.07288792 -4.299678 1.019482 -7.0322466 6.0925217 2.2621608 6.7092147 -6.803348 -1.3126507 1.1454582 11.67449 3.1422129 -4.017373 -4.296407 1.9863498 9.464397 -4.0538216 1.4013069 2.396568 6.1432114 2.0649786 -1.9498076 2.0114825 -1.3964741 -1.5435568 -3.9551275 2.4606056 5.6934466 1.694093 -6.7272377 -4.8027124 -5.385881 3.3992264 -4.4942727 3.5233727 2.1538289 5.5647097 -4.3274956 -2.6632118 -12.44403 -5.248522 -2.6958456 -0.7958773 -5.3826513 8.421641 5.5327063 11.523662 9.570502 0.36375043 0.35671225 0.89135253 6.6816864 -14.481889 11.646306 12.631487 -5.7772923 5.2100363 10.48456 -2.5324912 -5.5417705 3.880403 9.732518 -6.400516 -0.5788047 0.65244657 17.296926 3.1236243 -1.9843156 0.9180768 5.3689556 8.159173 12.716666 -17.132557 -6.343289 9.537855 -7.2980328 -0.5435746 -0.63745075 -2.9692736 -11.687979 4.2866964 1.505403 -0.52044183 2.4362159 10.103903 13.718196 -3.1696358 -13.112652 7.187295 -0.19784379 -6.4196534 6.7879605 -3.7196407 9.650618 10.526977 -3.3628008 4.1978316 -2.6817634 8.936323 1.0677445 2.2552803 -2.8466187 2.423619 17.746006 5.404827 -7.797212 -8.33847 5.093105 -1.5370996 -10.53277 0.5865607 8.5729475 6.1752615 -7.3423285 -2.6420698 4.509955 6.7597775 8.025128 12.3740425 3.0581155 -7.1151285 1.6226778 6.6473503 8.011177 3.7258792 7.1550727 -0.92964786 -2.0188737 2.0519524 1.9765422 1.2221951 1.9309049 -4.915743 2.8514254 -5.033793 7.0884433 -1.7045305 0.8798351 4.979017 5.8546925 -5.9249797 7.709591 -2.6572032 -3.2479844 -6.033585 9.03186 -2.6079037 -3.2338426 10.315722 -6.629424 5.9596877 -17.216576 4.47246 -8.451023 1.8283057 -6.3884916 7.705585 4.0309463 4.9064746 -2.7692885 -5.2156544 3.6935287 -1.6448746 6.6899843 -3.9303665 -7.545963 -9.179511 -2.7836845 -1.7024984 -0.029158697 -4.250244 1.0057585 1.9898324 -3.3385844 -1.9652765 -7.0095716 8.042116 10.7563305 3.4613092 -1.3158536 3.6665099 1.1495843 -4.9817533 12.263895 -3.6162393 -7.3418407 -4.6343174 4.8449783 -9.355789 -3.492476 -3.2622159 1.7916753 3.8878365 12.704159 -1.6134387 10.063962 -4.556527 -5.2731566 -0.8488929 3.016308 4.768084 3.605071 10.907513 -1.5877895 2.136383 2.7564452 -5.3421354 -9.840879 6.2844696 -1.7937472 2.4687047 9.375166 4.4931655 0.22525817 -0.46284348 9.812734 5.8754396 11.266068 0.32158047 5.4999266 -3.6019063 0.3758254 -4.3435416 0.93702894 2.7717197 7.009483 3.491755	18-carboxy-19,20-dinor-leukotriene E4 is an icosanoid that is leukotriene E4 in which two methylene groups are removed from the carboxyalkyl chain attached to the non-conjugated double bond. It has a role as a metabolite. It is a tricarboxylic acid, a L-cysteine thioether, an icosanoid, a secondary alcohol and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4.
5460399	1.1656805 1.6324153 0.51113224 -3.524177 -1.5936276 -4.358179 -0.35712755 2.8006818 -1.5154837 1.3301562 1.973927 -3.7402833 -0.16767152 -1.9225552 -2.720089 -3.3998215 -1.8205178 -0.16137362 -3.0454683 1.2395006 -4.5404797 -3.9031415 -2.8007627 -4.0630727 -0.9529944 2.780114 1.4243784 1.5043988 -1.5626521 -4.0635715 -1.752588 -3.6895332 1.0012826 2.7562106 2.3056083 1.3536357 -0.8972048 3.5429728 0.1087338 5.789126 -2.0959945 -1.8268385 0.33216164 -0.26632854 -3.8541806 1.6182777 -0.89859295 0.71802115 -2.4266887 1.371052 3.8058848 0.4544754 1.4845675 2.9595342 2.3974214 -0.24474347 1.8610544 -1.5481185 -1.0326211 -0.5042963 -0.1557514 -2.2633135 1.4950478 2.480734 -1.1186866 1.817994 1.7950169 0.30203497 1.0216323 -0.43310508 1.723152 2.4030538 -3.4699125 -0.9063337 -3.4627888 -0.74961 -1.4624456 -0.16462925 -0.55375195 2.068793 -2.8470435 -3.5597258 -1.0302032 0.98651713 1.6610763 -1.2475928 -0.19088018 3.7960172 0.53036994 0.5376325 -1.0013494 1.9032943 -0.7647631 1.1719999 -1.7751706 1.1266083 1.052583 -0.8628534 -1.1353277 0.5867154 2.3327043 0.4896711 -1.9728645 -2.1651955 -3.077598 -0.4608788 0.034880005 -1.2049385 0.28507978 1.5072161 -1.5158474 -0.53943217 -3.0838177 0.44381484 1.5526742 -0.4143235 2.4984648 -0.06830257 2.3094227 2.470883 3.3269796 -0.99541956 -3.1376905 -1.0319377 -0.13299733 -2.693898 3.1326475 4.3105626 0.16596809 -0.22516502 4.464031 -1.0794346 -2.0758905 1.2773635 2.6207242 0.39716494 0.645323 -0.2711057 6.382846 -0.9851918 -0.5093171 0.07521008 0.6316019 3.7963998 4.5969124 -4.430649 -0.7186745 3.0189724 -0.9795368 0.9971973 0.81116223 0.4046239 -3.7564578 -0.6814631 -0.06814201 0.8746418 4.042722 2.21241 2.7232764 -0.061967023 -4.734369 1.4196794 -0.787533 -3.5863163 1.2830642 -4.4681277 3.3803008 2.1684186 -2.3739138 1.8159709 0.014670461 2.1295338 0.4554685 0.36100146 0.29528376 -1.3084565 4.825804 2.5791261 -1.7924646 -5.644706 3.681758 -0.30681884 -2.9159749 0.74969196 2.2533517 0.6505251 -2.1934938 0.7705433 1.8312669 3.1333618 3.706805 4.9728937 0.1939963 -1.1210767 -3.495614 1.1720732 1.0360907 2.2219496 0.49379164 -1.8732927 -4.5181065 -0.8051287 1.5947753 2.7046323 0.04313358 -1.621626 1.9882348 1.0275264 2.1020555 1.9810902 -0.817668 -0.16503441 -0.26516974 -1.0196207 2.0120978 -0.46107674 -3.54795 -1.5253618 2.2143373 0.6834474 -0.44635272 1.4188179 -2.8014758 2.2401097 -6.2727027 -0.42131868 -0.7496965 0.20509145 -3.765322 1.6506492 -0.42580423 2.2969038 -3.0587823 -2.171275 1.8858014 0.2738458 3.960576 -1.3582083 0.15540022 0.1263369 2.1511333 -0.23674461 -0.80589944 -0.96523744 1.6478791 -1.9058888 -0.102550834 1.1010516 -1.7422968 0.7671331 3.6696455 1.3125634 -1.3058529 1.9127303 -1.1108196 0.563258 3.6921008 -3.2812247 0.3194131 -1.3864145 1.3036338 -2.9858801 0.9298842 -0.42054665 1.2093608 1.4339068 0.9609919 0.04589714 3.354767 -1.870787 -2.3491504 0.81707525 4.1832876 3.545641 2.6326706 0.713351 1.4678437 -0.7280477 -1.6670301 -1.6234229 -2.8189988 -0.9187999 -1.4250182 -1.4340107 3.6375673 -0.7203109 0.87016845 -0.22456785 2.0578113 -0.3379017 6.784299 0.9065425 2.5294871 -1.7035155 -0.64507926 -3.6468265 0.28147775 0.63895214 3.5558553 1.8384535	L-2-aminoadipate(2-) is an oxo dicarboxylate. It derives from an adipate(2-). It is a conjugate base of a L-2-aminoadipate(1-) and a L-2-aminoadipic acid.
39941	-2.1058009 5.2507715 -2.8726737 -3.729199 0.9313666 -6.825658 -7.6164856 3.0247939 -3.9366097 1.4469266 6.6678176 -8.440328 0.42832604 7.5197 3.0155847 -1.7264538 0.6852238 0.47801507 -10.306825 4.85376 -6.0185733 -3.2390838 0.09993146 -6.916852 -0.36139843 -0.37746754 -2.1053348 6.298298 -2.3034055 -4.5263877 -1.0047797 -1.528393 4.047243 4.810506 0.83113104 5.710224 1.6907707 2.2124143 1.0672989 0.6256888 -2.495961 2.1981823 0.82456523 -4.3459244 -1.8489921 -2.3835604 8.37093 -4.2019176 -1.0184587 4.6108027 6.2501435 1.5268798 2.978845 3.0624106 -0.40454772 0.829141 -3.470842 -3.9017498 -3.9654896 0.06871118 -2.5525243 -1.8601024 -0.03328173 3.4117954 -1.8432577 2.0974927 0.6222791 1.7451887 -1.2374703 2.8177047 1.6615279 2.99669 -1.6462331 -0.1865513 -3.1272173 -1.1440763 -4.857008 7.2099376 6.2028904 7.231297 1.549565 -4.0548205 1.8873136 -0.0033425726 -1.108575 -1.7192116 -0.33434245 0.6225015 8.133109 -2.1188996 -2.4285567 -8.220857 -0.8645371 1.7521784 1.3152238 2.1748166 -1.0584711 -0.08224313 -6.7390246 0.8848645 -1.5344764 -4.5312285 -5.503329 -3.080649 3.418946 0.98818445 -1.4073017 -2.4188437 0.63572925 1.9608059 -3.562154 -4.7974677 -4.8238783 -2.9025197 5.994487 -3.9056473 3.8719385 2.426308 0.8495931 6.325941 2.3445928 -1.7803314 -5.6725636 -2.7594504 6.751228 -4.59187 6.264967 6.4584923 -1.8831738 0.07420317 4.8559337 0.89069724 -8.563787 2.940974 7.145933 3.7098038 -3.0739527 -4.2546563 3.6852236 3.5426638 -2.1986637 -1.186904 -0.16268127 4.27513 9.822341 -7.086526 -2.2157912 2.6569135 -6.537949 0.65481967 7.3383822 -4.652083 -10.758117 1.9933316 -1.0093695 -0.5897157 4.3727007 0.77861744 -0.033983637 -7.2368884 0.007878676 -1.1213512 -3.4309516 -3.5835235 5.445559 -3.8556771 11.19338 4.295755 -2.1431384 -2.1650252 -0.73742694 -0.27003035 6.578655 -1.3436804 2.6550238 -3.2317939 5.7592134 -1.1720247 -5.242645 -0.33539355 6.519446 -1.5833867 -5.646904 -1.635848 4.866815 1.5643784 -7.2403665 3.4593248 -0.85827464 -0.23839757 9.517546 -1.1091135 -0.89757895 -2.7306244 -4.967934 -2.8597128 2.8572598 -0.5215484 -1.2829899 -2.5400128 1.019305 -7.689029 1.4706675 3.1445045 0.50989 1.0359579 -0.23812163 -1.8930346 6.9630823 2.1311727 -2.3972898 6.542607 2.5162876 3.2024057 5.424814 3.3122761 -2.7881258 3.7297442 -1.3110746 -3.188772 2.4233613 -9.51192 -7.428109 -3.3116252 -7.7985396 1.3737373 6.4489517 -4.173524 1.719361 -2.270631 3.075804 10.170754 1.8625638 -3.3664074 -2.4589386 0.11090545 -0.67956424 1.5126401 -0.28649637 -0.0056478605 0.63295126 -5.788884 -3.383395 1.3201547 -0.8715279 -3.0308762 4.2275753 0.46291685 -5.5393844 1.3085692 2.1557837 5.5051646 4.38988 -0.45762643 -5.042203 -0.41999832 4.313638 -2.666733 0.99675703 -6.767786 -1.0468742 -2.2085845 -5.1228175 5.2872033 -7.0060596 -0.22904018 -1.8680724 0.32653904 1.5367501 3.9145145 2.542138 -2.3168943 0.45186743 8.1679535 12.0230465 -4.4908943 3.8514614 4.726698 -0.9026346 -0.85135 -7.628917 -6.919773 -2.542155 7.816364 2.8014035 -1.202144 3.4624307 -1.1280798 4.8392725 -1.0025665 2.1239576 1.1612722 5.6258864 -5.0624385 1.9435799 -3.6025221 0.26708212 1.6276752 0.85131615 3.0391285	Benoxaprofen is a monocarboxylic acid that is propionic acid substituted at position 2 by a 2-(4-chlorophenyl)-1,3-benzoxazol-5-yl group. It was used as a non-steroidal anti-inflammatory drug until 1982 when it was withdrawn from the market due to adverse side-effects including liver necrosis, photosensitivity, and carcinogenicity in animals. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antipyretic, a non-narcotic analgesic, a protein kinase C agonist, a hepatotoxic agent, an antipsoriatic and a nephrotoxin. It is a member of 1,3-benzoxazoles, a monocarboxylic acid and a member of monochlorobenzenes. It derives from a propionic acid.
45266862	-5.295542 16.521395 6.925966 -6.082472 -7.901193 -36.248295 2.4520392 -2.5679076 15.847581 7.933629 4.8264 -9.894571 -14.583708 7.2413144 5.2790446 0.88060164 11.177608 -13.1931305 -41.133663 22.53932 -11.932263 -33.88004 -21.25597 -11.163682 -12.305577 6.0984797 9.8063135 14.48526 2.2934496 -14.3010235 7.0426893 -11.399157 1.8629714 18.58547 27.205002 5.734412 -10.565294 18.676603 0.1199501 2.4326422 -20.271639 10.7776165 3.5676007 -0.715088 -7.961104 0.16919966 -1.7612832 14.6225395 -9.87872 34.005135 17.275585 -4.2017775 16.478298 6.9713902 21.451477 4.6643085 -2.0770323 24.882477 -5.3323817 -6.0339937 13.389029 -15.701106 6.122735 19.322094 -14.122048 -2.462539 15.235285 6.684909 -0.005811183 -12.125009 1.458308 9.707498 -22.172142 3.3941214 0.015792236 -8.79948 -25.785286 19.021545 3.051649 7.6337156 -19.789686 -15.868402 -8.637822 7.9155846 13.168968 -10.080698 14.996708 6.3723536 19.518433 -1.5974038 0.09593716 -2.7703338 -1.3999546 10.417475 -3.560987 4.3747225 15.179435 3.0295918 -7.1802154 -8.376604 19.64524 -3.737263 -25.874699 -7.624987 14.843471 3.2161324 -10.039066 6.5152106 1.0137539 13.749598 -13.677802 4.434329 2.2096608 -2.8867738 27.411726 -17.161285 -9.613043 13.014906 18.760656 14.309084 11.0831995 7.23191 -21.253872 -7.1247144 15.799095 -29.374472 25.74438 22.597187 -20.912334 14.811541 0.24208485 14.374225 -31.454613 28.460173 39.681023 1.8495277 4.826199 -4.5954504 38.89666 22.229351 -12.9908905 -2.2266424 4.7405934 11.894736 37.352108 -23.463196 -14.198984 28.477179 -17.414215 2.152312 6.9003615 11.13044 -22.989857 8.384081 7.9654384 8.5535345 35.29787 20.381954 34.01079 -9.822377 -32.372086 -2.8934276 -17.711056 -2.4538403 5.5309176 -6.6590023 48.431683 11.6265745 -22.571928 1.9229096 12.3895 19.03555 17.501665 -5.5778174 -8.541052 2.215395 34.761024 30.74855 -9.942743 -5.8716583 -15.970964 -1.6091574 -21.442575 8.273304 4.958485 -0.878363 2.229525 -8.246232 10.853406 1.0039823 16.784187 12.65739 8.255371 5.355585 3.9116657 14.224538 12.485689 4.6116295 6.7978835 1.7312852 0.22737935 2.664868 11.314308 22.51971 10.819372 -2.8206446 3.0027146 -2.7914772 2.5623946 13.039178 10.095753 -3.084477 -11.986125 -3.400099 -2.6950293 13.61025 -8.601964 -2.8259306 13.424682 -6.9740725 -0.12850615 2.6664476 -5.723589 21.839844 -16.799011 -13.769157 -15.36453 13.835018 0.82256556 13.561067 3.0403726 6.4722447 1.2073154 0.49925902 1.7390971 -1.5955175 14.805713 1.7929296 -27.859625 -17.501787 -1.8932921 0.0003118217 -3.2288606 -4.1421757 16.636217 -0.56583357 -1.1246963 -9.234735 -9.01895 -1.7965628 12.393995 6.9522996 -10.525615 12.094865 8.712371 10.365495 4.307888 -21.499807 -8.6197195 6.9660673 -11.786841 -13.917161 5.046088 -0.1300907 3.167673 -5.9631996 13.944781 8.376923 20.664778 -9.549804 3.8950276 3.6056786 -3.7975998 4.0290146 27.959095 25.634546 -5.3446093 -11.344698 8.742532 10.450779 -3.1597588 0.80951977 5.478812 2.52073 18.87143 -14.957263 -12.362695 -2.4639375 21.163591 4.0636277 15.839043 -18.79217 36.5929 -8.201002 1.7220421 -34.83746 -6.314565 -8.564873 18.237946 11.515955	Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a linear amino tetrasaccharide consisting of two sialyl, one galactose and one glucose residue (at the reducing end) connected by sequential alpha-(2->8)-, alpha-(2->3)- and beta-(1->4)-linkages.
45266739	0.03330465 5.682113 2.9740272 -2.0151076 -1.0120939 -13.8249855 1.6661133 2.593841 6.0287743 3.2912288 4.4438133 -3.934147 -3.5313144 1.6787329 0.48230323 -3.3462727 0.43377066 -4.6071553 -13.183096 6.60724 -8.13661 -11.023992 -8.445153 -4.7901025 -6.915192 1.5300984 2.4645565 5.531351 -0.8466143 -5.9157667 -0.093100555 -3.7530732 1.1284975 5.805687 10.060857 2.1156173 -1.5566666 6.8568063 0.5054549 2.7136588 -6.5239635 2.8055124 -2.0154734 -1.8253901 -4.32977 0.52349603 1.9934682 2.0083532 -2.4275923 8.136759 9.7045145 -2.131574 6.828743 3.5139532 10.969739 -1.770332 -0.43964034 3.6150067 -4.836252 -2.4472506 3.678128 -4.3738995 2.29695 4.6778183 -3.6769223 2.9057186 5.4668775 1.6800524 2.544853 -4.0359616 1.1133837 4.5098815 -9.8799305 1.0642546 -2.5433128 -2.5280905 -12.176922 4.089963 0.45590308 2.8212085 -6.347598 -6.0875945 -4.56989 0.488089 2.0832622 -3.0888424 5.243471 4.894681 6.1829076 -0.07505701 -2.967972 0.13995509 0.099344075 3.4429822 -4.84525 0.6654743 8.556373 -0.17842233 0.28531992 -1.5164802 7.306162 0.6754291 -8.010423 -1.8554052 0.51593435 -1.230207 -1.4386338 -2.0589147 1.8833214 5.4393754 -6.2326207 -0.52048856 -1.232382 0.59540564 9.018036 -3.0472913 -0.9610029 1.2383457 6.589159 4.3421025 7.5282674 -0.011880189 -9.170328 -2.2904263 4.739052 -11.613412 12.894555 8.417037 -4.43222 5.604149 3.3223875 2.9018939 -9.990006 10.528031 11.874929 2.3603954 4.426313 -2.2658534 12.746479 6.7135224 -2.037997 -1.0787185 0.072917014 5.2023826 13.960935 -7.8629375 -1.8333273 11.448672 -6.2977943 0.24396537 4.4288387 2.648422 -9.197916 0.5938836 2.3116949 2.4825096 10.706782 6.64185 11.30094 -2.6479661 -11.183161 1.9575477 -7.0397053 -3.1308455 2.927615 -5.519268 14.794779 5.455557 -10.479444 0.6613773 5.26441 8.332381 5.2629313 -0.7548657 -1.7969917 -2.8678467 11.068698 9.0409775 0.760061 -4.1848555 -3.0146523 1.9847937 -6.269761 0.24349242 0.7674386 -1.5733085 -0.076014 -2.424361 3.1270256 0.9349452 5.7232494 6.27066 3.0440948 1.5771031 -1.7588925 2.2522573 3.028105 1.0079739 -1.0588392 0.15862432 -5.1148057 -1.893888 4.5625005 9.58765 2.9350674 1.1222949 1.7153409 1.0890987 2.8473997 5.9171443 0.38824886 -3.7661252 -4.6199293 -0.5970214 -2.7715123 4.425643 -2.5262766 0.48704135 5.8904595 -0.40647137 -1.9640101 -0.37326685 -3.822914 5.63956 -4.992407 -5.974178 -4.0440884 1.675365 -0.7025292 3.357409 -0.44700587 4.6936765 -1.3054254 0.039925694 0.48152646 -0.331625 6.8559713 -2.6831715 -6.0074377 -2.463279 0.91462594 1.3381052 -0.12865943 -3.837727 6.6432853 -0.10056487 0.36830357 -1.8329148 -1.6947397 -1.4673827 3.340953 2.1780753 -1.7626456 2.873492 0.70412624 4.5405936 0.49560827 -8.576466 -1.525518 2.235808 -1.204549 -2.7271104 1.6408534 -1.5711696 2.4927766 -1.1166844 2.3052275 3.143879 6.0518866 -3.1769323 1.0261183 1.1454555 4.944664 0.32057762 10.460933 6.7857428 0.9264299 -6.418621 2.501626 3.8967857 0.25431496 -3.0104616 -2.2154717 0.81106615 6.485812 -5.5295563 -1.3991879 -2.8773515 5.0059943 0.5684946 8.178099 -2.9424658 9.352027 -4.619404 1.6927519 -9.351312 -5.2613244 0.2803271 5.717414 3.4357474	N-acetyl-beta-muramate 6-phosphate is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of N-acetyl-beta-muramic acid 6-phosphate. It is a conjugate base of a N-acetyl-beta-muramic acid 6-phosphate.
71296169	-9.533746 22.706587 11.125943 -5.009832 -2.6536431 -58.98535 6.5807924 -0.9349835 32.80417 13.8336525 2.3546093 -14.744344 -26.221949 13.962863 13.337671 -6.8295774 16.347733 -25.700148 -69.082954 34.688892 -18.051357 -49.11208 -34.98791 -16.563143 -24.05004 7.2875576 11.931985 20.664652 3.8863473 -21.031433 8.858343 -10.651756 7.157877 27.86507 47.71868 3.6870422 -15.968496 32.119728 5.8776045 1.8301054 -31.977074 15.779606 -1.8823771 1.5896925 -11.31408 -0.26808697 -3.125512 22.84879 -7.9569006 61.03273 24.93731 -8.859265 30.232727 9.175934 44.124825 1.6315715 -8.705043 33.57058 -10.906678 -8.444241 17.190042 -23.070618 6.286688 21.111477 -21.167482 -0.021635473 18.37983 10.781698 -0.6329497 -20.581488 2.7784474 14.368214 -35.489822 10.689354 -1.2063661 -18.05807 -50.48495 32.020313 0.6737626 9.27629 -31.866318 -23.493492 -16.411884 10.747832 19.387148 -11.493929 25.992702 9.543656 27.761206 -7.680994 -3.6775846 -0.63249433 -0.94129014 15.143725 -6.795066 -7.853424 26.662508 6.5844793 -3.5837731 -11.950944 31.04249 -3.5698774 -42.494213 -5.485987 24.731882 9.022149 -8.999293 4.432094 4.2879567 19.378391 -22.804003 15.172304 7.1182685 -4.572302 44.215523 -28.261501 -13.4976425 18.545666 30.725105 24.95685 24.600689 11.118646 -34.081924 -11.226866 23.674604 -55.63773 48.734158 28.906929 -35.47713 25.445663 1.1279473 17.208958 -43.79107 50.973278 63.93082 9.748453 11.908784 -9.741127 54.534096 40.24645 -22.959768 -2.6253836 9.062478 16.79427 65.21859 -30.564945 -22.202888 49.729424 -35.35362 5.308491 20.633198 14.717522 -32.54296 13.450343 4.960257 15.709614 56.063072 32.431873 59.853935 -13.801228 -56.47036 -0.4039697 -29.019615 -2.7408166 15.824526 -9.418808 81.77623 22.847042 -36.392082 1.4082142 22.847643 33.138996 27.428665 -7.2736797 -11.284909 1.3222152 47.289536 44.2118 -11.975149 -8.929823 -29.872173 4.2235875 -31.408678 5.424109 5.1778593 -7.294462 5.612695 -20.722284 13.509888 -0.64704084 23.030981 17.307682 9.915419 16.552828 4.068523 22.078465 10.415035 4.432663 8.17179 6.361107 -0.0063523427 -3.1926913 17.047115 39.97184 16.174946 -3.7285519 -2.3767653 0.0315786 0.09895143 23.048182 9.386791 -7.965365 -20.765549 -9.81792 -11.760549 25.473112 -9.967939 -2.2211123 17.514126 -14.647182 -4.5581613 2.1950412 -6.0056906 31.06976 -17.954092 -25.84634 -28.339598 15.01531 8.337791 19.36551 0.0939697 8.649693 5.0346255 1.7185683 -2.9338534 3.2438903 29.340109 -1.5037652 -43.8217 -22.217789 -5.8320866 -1.1631961 -1.2182128 -9.395553 25.372173 4.3464193 3.2057207 -19.846043 -10.885877 -4.542647 14.098363 10.778978 -17.663061 18.107372 16.1874 22.293089 2.7352343 -41.420364 -17.193388 10.549425 -19.031004 -21.514479 7.238857 -4.5170207 6.2590494 -11.537466 21.093618 17.917883 33.060703 -10.987829 4.5260105 2.9005783 2.4022353 4.7861233 45.7726 41.340813 -7.599963 -20.402546 20.747898 19.699326 -1.8430755 -4.415247 8.856542 2.6980703 30.448357 -26.83046 -17.814358 -8.496478 36.34662 8.455522 21.31211 -23.15513 54.800823 -8.249053 10.776139 -50.218506 -9.729292 -11.546098 27.285936 14.446142	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino heptasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues in a (2->6), (1->4), (1->3), (1->4), (1->3) and (1->4) sequence. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
71171	-0.881351 8.340901 -5.901987 -2.2438781 -1.7028669 -14.413003 -12.136295 3.0968258 -1.4417487 6.5183682 8.587161 -10.092394 -2.8942897 14.341686 3.7363977 -2.3672123 13.086967 3.0744064 -14.796638 11.21257 -9.269068 -4.6982656 -11.467062 -8.389816 -3.5993922 -2.644347 0.83778554 17.728111 -7.96204 -8.493351 -1.127673 -3.176742 2.7761378 9.204366 7.811673 2.2480392 2.7544188 6.0410285 -6.636734 -1.0870597 -5.4374485 4.534353 11.258971 -1.0121706 -5.54027 -6.2987638 10.06298 -4.8800364 -0.82297546 5.6118846 9.514383 -4.1286483 6.6953077 2.2688167 -5.9300194 3.4765592 -7.2344604 -0.48323083 -9.479373 -2.8739944 3.6652837 -0.32606423 -3.912787 11.478485 -7.078026 -0.13571545 -1.6704214 5.612851 0.3259765 3.0170283 -4.4636607 6.111422 -5.2804427 -1.4196193 1.5606589 -6.456221 -9.566182 15.711187 12.431744 17.03592 0.037889473 -4.910598 0.15199475 13.65468 -2.4208994 -8.962876 6.345885 -6.3948493 19.569155 -9.854358 -0.2873066 -4.2347436 -5.834612 4.8636994 -6.9207134 8.286207 -2.8371527 0.36080268 -10.967068 0.41233712 -4.752664 -9.8623085 -15.855955 -0.07491319 14.268495 3.5011485 -1.3206034 -13.779983 -6.6871657 12.196087 -6.5661807 -5.6956577 -1.7112124 -5.2828445 18.935465 -12.955466 6.2018275 5.4210067 6.7916584 14.659818 0.35942823 0.7116327 -11.168006 -0.42225075 17.223387 -15.619706 18.398422 7.348678 0.19344193 9.997934 10.575585 -0.009294599 -17.84836 11.9831 18.396395 3.8360882 6.1287136 -3.5265543 6.538146 15.772061 -6.1416507 -2.3809187 2.147772 6.6171145 15.483982 -4.5267477 -9.845711 10.82409 -10.099178 1.9098536 9.5672455 -5.4641542 -16.067822 -0.13909794 -1.245667 -3.7995126 9.8583 1.336215 7.2710133 -11.58442 -10.597376 0.44296998 -17.73698 -4.8056335 -2.0980582 -11.232263 23.628971 8.542596 -10.615223 -9.547542 -3.6481814 1.7372861 13.326953 -2.368453 0.2805208 -6.7425995 3.8050535 12.67774 -10.871422 2.5496001 8.436554 3.6984632 -9.986741 -1.890488 10.203981 -4.701151 -7.7598777 7.663082 -2.4314196 3.7851067 17.79819 0.13996619 3.2790952 -4.071276 -5.820198 1.9558024 8.902777 -0.3709266 0.9777495 4.440188 6.7017155 -15.7956295 5.947521 7.266327 5.470284 7.3546696 6.858979 -3.1399992 5.9259443 10.5856 1.7455618 5.632601 0.4025865 0.22472791 10.079882 5.0724745 -1.3014511 -2.1120708 -9.847997 -2.855591 7.8648257 -16.51408 -8.304234 -6.802338 -11.806407 -7.1806846 3.4570532 -4.8780956 0.22367822 0.3468541 1.2212698 7.378112 4.3090234 1.6396413 -1.6095933 2.984064 0.054321587 2.5778117 -3.228579 -4.533685 -0.6856994 -12.963935 -11.795234 1.065519 -5.723766 -6.654173 5.9747252 3.3281355 -8.987181 -1.278905 9.742424 12.020247 4.418848 -0.58212346 -9.833795 4.535107 8.647572 -13.992125 3.0702186 -6.851028 -5.593006 -4.2634635 -11.387676 1.2838565 -14.869275 -6.9842052 -1.3621367 2.6632216 6.6551914 7.242841 3.9188435 -9.116183 -2.8251615 19.754597 19.91123 -9.035182 2.9511082 3.2561004 -8.390925 -9.868622 -20.476131 -11.360016 -12.311184 10.381364 7.40974 -13.593749 -1.2546134 0.966642 15.151568 2.4622066 6.063166 -5.05832 22.78448 -3.1394844 -1.7140849 -13.51379 3.4191303 -1.9261923 5.2006335 10.796547	Dihydroergotamine mesylate is the methanesulfonic acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the mesylate and the tartrate salts are used for the treatment of migraine and orthostatic hypotension. It has a role as a serotonergic agonist, a non-narcotic analgesic and a vasoconstrictor agent. It contains a dihydroergotamine.
86583423	1.2386276 2.269062 1.0335327 -6.307333 2.0175653 -5.2719564 -2.7331405 7.4442534 -4.5194373 3.2455423 6.3446817 -10.191942 1.7446029 0.86375797 0.62297773 -4.701813 0.5076489 4.5104537 -10.456672 0.32971695 -6.154276 -6.6319184 0.27516595 -12.735594 0.073698625 6.620219 0.11995098 8.6334505 -6.2348394 -5.896938 -0.3368586 -5.332365 1.6578285 5.7510037 3.6203065 6.1795716 -3.4397697 12.444195 -1.952932 6.3217125 -2.8979628 -7.135912 0.48820007 -4.2589645 -7.3475614 -0.6588832 0.94236034 0.989498 -0.0021418333 7.808794 7.5054536 3.0865908 5.9240403 6.5519395 2.626847 -4.5197253 -1.0387061 -4.361113 0.34056044 -1.7500863 -3.3811595 -9.854878 0.16364348 9.430151 4.8301907 -0.2836206 -0.3212089 0.030386789 2.5738044 0.18972178 1.1684928 -2.1646 -3.0700614 5.359373 -2.7916267 -1.668949 -2.917037 8.045372 3.6811585 3.3034246 -4.4336743 -4.083512 1.3767112 5.135633 2.473422 -0.33318248 2.8424587 2.2232864 12.12507 -6.1641855 1.4194968 4.0837364 4.0852947 -0.94461507 0.8757012 -1.1071165 2.0277596 0.2864019 2.1433716 5.7092037 2.9043455 0.6113285 -6.626106 -1.5623965 -5.4285383 4.9485793 1.9567323 -1.105295 4.509246 6.5666447 -5.6198072 4.3292785 -7.2303295 -0.8253484 2.8671184 -1.8094249 0.37043965 1.5018414 5.5390887 10.541541 11.022452 2.8240166 -7.481433 -2.8318624 5.408962 -13.5579605 6.756008 10.073973 0.6517257 5.5852866 10.747005 -5.571879 -5.709209 3.5963843 9.270598 0.27521664 3.6232545 1.5789522 11.693241 2.9503942 -6.2779903 0.8201161 -1.0881857 6.427012 11.995126 -14.022242 -4.2720456 8.126236 -8.599385 1.0045909 5.799574 -0.9014275 -10.166008 2.5568056 -6.284323 3.87157 6.9719796 7.9942894 11.125575 -3.7196996 -8.592055 1.9354442 -5.26822 -7.8833146 9.329476 -0.5341047 7.7948337 8.879307 -4.591104 4.0759296 3.3049364 7.856432 1.919786 0.23269744 -1.3569084 -1.280769 12.535945 3.9911747 -10.834605 -8.639092 3.6775084 0.47715622 -7.4404316 -0.018955238 7.532545 3.6476476 -4.6291914 2.2285094 3.4844434 7.9396763 4.2784615 9.420151 -2.2112517 0.10069583 -3.623628 0.39518335 1.6820146 5.20781 2.6626008 -0.08553228 -6.462533 -4.3114243 3.5498738 3.9723134 -0.036014706 -6.8345823 0.2762085 -0.68892014 1.5353084 1.7669835 -3.8225687 1.2922851 5.415751 -7.625557 1.8346632 -0.94777226 -6.7445164 -0.26714104 5.4113503 -4.5604744 -2.572394 2.514225 -6.9624643 2.4877574 -16.504227 2.0311735 -0.59740704 -1.244978 -5.492268 2.5436065 1.9338683 5.186994 -2.8709943 -4.9498963 -1.3662806 0.34780246 8.288672 1.452668 -2.6256037 -0.12730353 0.18751758 -4.7493525 -0.39600813 -1.2572148 3.2026563 1.562093 4.063171 -1.6576046 -4.726976 5.773948 5.962984 1.7426872 -0.4986555 1.393458 -1.3927512 -2.44025 6.3669906 -7.020861 -5.773346 -7.3696146 1.7489604 -7.234836 -2.1829271 -0.59802777 1.1515908 -0.14900628 -0.48120785 -5.95615 5.7538137 -0.1557809 -3.1859338 -4.4094377 2.0129614 6.8501034 3.7052963 6.816601 -1.9698755 -1.251887 5.3394475 -4.1239023 -8.031006 -2.7574613 -4.1535053 0.24524978 8.759405 1.7116201 2.7854068 -0.9257808 8.565359 5.1169405 7.304354 2.673357 6.367923 -0.6035053 3.7781496 -7.3541126 6.4883733 -1.4305844 3.5067565 5.724918	4-hydroxy-6-(2-oxoheptadecyl)pyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxoheptadecyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound.
7573796	-2.7495914 6.27418 1.3811004 -1.1916366 1.2746302 -13.106152 -4.0893483 1.4337591 2.142559 2.9910858 2.5646544 -4.961408 -3.842156 7.37802 5.111224 -2.2383592 3.6774306 -2.7742305 -15.247701 7.0817823 -4.722103 -5.814117 -3.3815281 -5.654548 -2.6707742 0.28679886 -0.82735676 5.7435393 0.018400237 -4.111848 -0.2948957 -1.1966193 3.561778 3.9757652 6.2242813 2.0815594 -0.22632675 4.823575 1.1838944 -0.0652269 -6.4522443 3.1175313 0.5798012 -1.8420674 -1.6845906 -1.4081285 4.4695625 0.51842207 -0.7965423 9.310729 6.2398453 -0.91868895 5.3645964 1.2533042 3.5815928 -0.70438766 -3.9510632 0.14274368 -4.5839906 -0.3705494 0.45628327 -2.0629761 -0.85765755 2.274155 -3.0596943 1.0513268 -0.36655802 1.3697554 -2.29277 -1.9564364 -0.10032779 3.8896484 -3.476279 3.011585 -0.40787116 -3.3823626 -8.14676 8.631652 2.0816712 4.6754856 -0.923783 -4.952935 -1.0971335 0.15995786 0.04279232 -1.2775495 4.8057027 -1.2099725 6.3902893 -2.5724845 -0.7987815 -5.5018005 -0.66579443 1.4656293 0.97364014 -1.5956627 2.4298048 1.8955767 -4.4743805 -1.5167819 0.80483013 -2.2247398 -7.678236 -1.4803184 6.100691 2.662394 0.6133915 -2.3458965 2.6926253 0.8690828 -3.770756 -0.2246963 -0.4742827 -2.6466537 10.63056 -6.5435743 0.33266324 2.4760807 4.610551 6.0304837 4.596882 0.8998074 -8.229893 -1.9349055 7.2179117 -11.6737 6.9790597 6.5130825 -5.1827407 3.0861673 2.2364187 2.37998 -8.237816 5.785446 12.329714 4.701564 0.46356788 -5.817563 4.5983257 8.161268 -5.0628195 0.12836242 1.8799292 4.203416 15.180148 -5.3545656 -3.7400055 6.114319 -8.27149 2.5534248 10.783096 -2.5628567 -11.349451 2.6720386 -1.7885636 3.503196 8.47606 2.6195922 7.7531266 -7.0888324 -7.034089 -0.21587084 -5.352603 -2.0529792 5.896098 -1.8194422 17.060026 4.68977 -4.994904 -2.4704885 2.5121822 2.7169597 7.0043283 -2.0278964 1.9435964 -1.5918255 6.9152713 3.7491984 -5.399738 -0.47449163 0.6955303 0.5412623 -7.4956703 -0.79505336 2.9475465 -1.4011966 -2.6872394 -2.377481 -1.2685013 -0.6477178 7.253638 -0.41267905 0.34316623 1.2378786 -3.7483063 2.114673 3.1155424 0.3562912 -0.5237499 -0.16710979 2.1259017 -6.635304 3.7304041 6.638157 2.9069145 0.4339894 -1.3721466 -0.9380063 4.0392365 5.2815948 0.19634248 3.4955027 -3.1716616 -0.49851918 1.0984097 4.072887 -2.5909245 2.0989835 1.523466 -5.224256 0.92480254 -6.5519733 -3.4800591 0.90128666 -5.374684 -3.972831 0.46215734 0.096014924 3.1951594 -0.57466376 1.6310778 6.4905334 2.9455662 0.1764186 -3.575968 -0.4634859 2.7943156 0.36381727 -4.3984466 -3.0463917 -1.7949 -4.410993 -2.494908 -0.4638531 2.9569995 -0.13969535 2.189054 -3.0293787 -4.2028666 1.3750238 2.0543513 5.203574 -0.049329504 0.80178857 0.5786207 3.9758413 1.779153 -8.474504 -2.53143 -2.4556396 -4.605034 -3.6000896 -2.1957512 2.748823 -3.2464573 -2.8973877 0.5711226 2.0666904 3.5880466 2.9009323 2.2180572 -0.9854785 1.0005916 5.5118394 12.468815 4.0310345 1.9862425 0.7982323 3.0315437 1.5762606 -3.409311 -6.9741783 -2.6462517 3.947038 5.670898 -5.1269016 1.192702 -2.9067082 7.9951124 1.3414162 2.0846283 -0.55004936 10.937615 -1.9330982 3.5626676 -7.108806 0.07528719 -1.6831446 3.8631663 4.081524	1-naphthyl beta-D-glucoside is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 1-naphthyl group. It has a role as a Brassica napus metabolite and an algal metabolite. It is a beta-D-glucoside and a member of naphthalenes. It derives from a 1-naphthol.
25154713	1.2773297 15.249844 -4.8536654 -12.649969 -3.5904398 -16.583353 -15.18328 2.7408752 -8.346851 1.7109661 12.415261 -18.611322 1.2878394 16.754532 2.2304595 -3.8203976 7.46504 1.8567011 -15.791914 13.842625 -14.308895 -0.034591705 -7.9717126 -14.108062 -9.111307 -2.97474 2.0693145 18.81766 -7.4136276 -7.6482487 4.0246024 0.30145964 3.744876 14.214866 9.161761 7.060395 2.0064156 3.115362 1.6941695 3.021806 -3.4637198 5.1727324 1.9237158 -3.7435722 -7.921293 -7.312211 13.686569 -6.6530166 0.5067135 7.0563555 14.2189245 -0.7056552 1.2506105 6.25808 -0.20485654 0.5799643 3.4928663 -4.6932473 -11.709742 -4.981282 -2.5756109 -6.3851166 2.032832 12.437878 -7.804218 6.0797324 0.32611167 7.684264 1.0308936 4.241767 -3.2861333 12.525361 -10.5424 -5.081853 -4.030722 -2.5729442 -14.89031 15.690598 11.18511 21.246479 -7.0697002 -8.865558 -1.0981605 14.049827 4.1731853 -9.348417 2.6631901 -2.6118739 22.798735 -9.21825 -6.8136578 -11.985731 -3.6628656 7.3497133 -2.2189188 11.129388 -2.8885016 0.024660513 -11.484403 2.4901233 -2.6850445 -10.827824 -13.285685 -6.8578043 11.731219 -2.4493332 -5.8515606 -12.013231 -5.6247277 15.326306 -9.162639 -11.066375 -9.652075 -0.58931565 17.450794 -11.322653 6.961426 8.568157 8.994425 13.362763 3.5983226 -1.8132794 -12.573774 0.018045874 18.201849 -17.376883 24.592867 14.426175 2.5439377 6.327655 15.837391 2.9511015 -22.104174 13.594099 17.526243 3.1479688 -2.7956252 -3.8087819 14.277433 12.272633 -4.301373 -6.163968 2.4003472 11.940329 17.41691 -15.055376 -6.7091436 10.265761 -14.495143 2.9392805 9.198489 -3.7332954 -21.353315 4.3931403 -3.708055 -4.7636786 6.8202896 4.6475344 9.236526 -16.78241 -10.751452 -0.874243 -15.257933 -10.324433 2.961348 -16.50293 26.144323 9.563128 -6.1000514 -4.380637 -8.547532 1.8359089 12.942918 -1.5479492 3.1416862 -8.2919445 7.0324135 11.846796 -14.2849 -7.546508 14.805071 -0.9023905 -6.2595186 1.7753229 14.822173 -3.2909322 -10.665561 8.535691 -0.74492663 7.159555 22.275059 1.8528506 5.3529406 -13.042142 -9.592314 -5.1806097 6.8623285 -1.1807806 1.5664259 -0.7695989 8.7945385 -11.854801 5.177229 8.312021 2.537121 10.448888 7.810393 3.9774387 12.330235 13.586816 4.178873 6.565157 1.6486125 7.0045037 11.786345 11.443754 -4.762617 2.9805362 -3.2951145 -0.052726217 10.072387 -19.046478 -12.537128 -9.696702 -15.725666 -0.8934746 8.094002 -6.0540404 -4.9328136 0.2957975 -2.238623 11.626546 -4.6442866 -7.2314262 4.355874 6.8991766 -0.39626983 3.0093727 1.9370141 0.5185696 2.5769172 -10.898665 -10.248998 -0.5848792 -4.519485 -8.195174 6.4684496 0.9358437 -11.457487 2.9808142 12.233805 8.676156 10.130971 0.18627322 -8.124188 6.9121656 10.13626 -10.539452 3.9276855 -9.781516 -7.0095286 -6.943922 -14.726431 10.093296 -11.916098 0.016015112 -5.015479 3.8571403 7.6980376 4.5801773 1.0596426 -3.7143419 0.01729878 15.26025 23.670359 -14.010746 3.2772813 3.4410868 -6.8784733 -5.7019205 -19.068956 -8.066023 -9.960911 13.599495 8.88311 -7.7561245 3.0558279 -1.9404278 9.59166 -7.0639167 10.642989 -0.49133533 19.171997 -11.236404 -2.0270257 -15.565209 -2.2421453 -1.3564198 1.050146 10.626967	Daclatasvir hydrochloride is a hydrochloride obtained by combining daclatasvir with two molar equivalents of hydrochloric acid. It is a potent inhibitor of nonstructural protein 5A and is used for treatment of hepatitis C. It has a role as an antiviral drug and a nonstructural protein 5A inhibitor. It contains a daclatasvir(2+).
6918485	-0.24923202 9.459136 -4.651456 -4.196035 3.0435994 -7.964906 -14.648714 4.702389 -4.477905 5.789686 4.8239346 -8.061439 1.5655249 13.699146 0.9845023 -4.013815 5.027682 2.3821115 -15.220306 6.363528 -7.9065676 -0.62249905 -2.5595574 -10.534411 -4.8718224 -0.12444115 -1.6059093 8.400251 -0.85564095 -5.6359787 1.6808747 3.2952616 5.07689 7.2736163 2.2273724 3.022375 9.761768 2.381212 -0.3634 -4.8833675 -3.7899766 1.2093998 2.4447706 -4.939929 -6.9874253 -4.100698 11.57367 -7.671213 -0.09113348 -0.51842046 9.120447 3.897253 7.989162 4.9015975 -4.6934686 1.6902446 -0.44105604 -8.402075 -5.9848127 -4.3223987 -0.36231992 -4.8993487 2.0608964 6.337742 -1.7009267 1.266641 0.3610152 -1.2713367 -1.9241711 6.299386 -1.2704592 5.399006 -4.6071916 -0.56792426 -7.1303844 1.4649645 -4.3150573 6.5581427 12.762241 8.044413 6.1510463 -2.8791966 4.010057 3.2039552 -2.9414833 -2.5991545 6.082817 0.8334866 13.765805 -3.9494658 -9.466194 -15.783601 -0.20656808 -1.8544143 1.412114 3.0650864 1.119499 0.018893518 -7.5055084 4.7757506 0.78632575 -5.474802 -4.958873 -3.5698304 2.1679158 3.4854443 0.6715804 1.8756635 0.053213708 7.2297153 -5.008809 -5.455866 -6.270326 -8.606961 6.9893 -6.3109937 4.3312783 5.527216 2.0550752 9.537043 7.376012 -8.345194 -8.546012 0.989206 9.461763 -6.7495546 12.946312 8.784981 1.1166993 5.254248 7.8258076 -1.3224089 -13.835905 2.4772356 14.130223 3.8764975 -2.4343128 -6.802783 3.2323322 4.920882 -2.8746903 1.448826 5.348956 6.3923063 10.813548 -13.706966 -6.4152856 6.104472 -15.26005 3.153284 10.91019 -9.507858 -13.345842 5.5527444 -3.4632108 -2.7064571 4.9570937 4.7028794 1.2143741 -9.640573 3.5654874 -2.1014419 -7.9686184 -3.548468 2.4110513 -7.146648 17.382078 3.128442 0.7658504 -3.9799035 -3.272338 -4.6487317 14.823118 -4.806014 8.919316 -8.620999 6.498461 -4.043979 -7.1381617 1.5618995 11.459359 -0.5292166 -1.8458155 -5.2828355 11.699281 0.11949167 -10.272209 3.8579984 -0.94874793 -0.7319575 19.348764 -3.984962 -3.9880278 -6.514779 -2.6093957 -5.4879427 0.28845468 -3.3738108 -0.44293022 -0.93590766 8.593384 -10.097938 3.0532703 0.89632 -0.47350457 4.5870123 -1.9763232 -4.47804 13.018745 2.2404954 0.66454583 13.3211975 6.1968923 8.927785 9.569955 8.51667 -2.8238442 8.693097 -3.5385246 -2.773574 7.292818 -18.477303 -10.489778 -7.4357367 -10.687588 1.1609223 7.0876017 -5.7345095 5.70386 -3.7088652 1.1605041 14.710905 3.3397071 -4.223182 -2.126963 3.2752688 -2.6202517 4.539115 3.511955 -1.0173078 3.7448144 -9.49138 -6.2402387 3.2570374 0.657537 -0.8036038 7.2238097 1.1665565 -8.956505 1.6157279 4.7654667 10.118431 12.884424 0.70647305 -8.59198 1.0902247 5.6882586 -7.782481 1.8022405 -10.3160715 -5.196821 -0.093872555 -7.975143 6.123597 -8.253417 -3.6321692 -1.3756591 1.7662156 1.4547465 4.6479697 3.9884377 0.2589962 3.4557457 11.452767 20.13904 -8.9860115 4.151531 8.668763 -3.7675872 -0.5338455 -9.032132 -8.724373 -8.264112 9.2296715 2.902303 -3.1403446 1.9699136 -6.205002 2.4841263 -1.3069363 5.1109734 4.0300846 11.491478 -6.1761065 2.2778537 -10.779449 0.737856 8.929891 3.2521577 3.8247123	Isavuconazole is a 1,3-thiazole that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,5-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively. It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is a member of 1,3-thiazoles, a nitrile, a difluorobenzene, a tertiary alcohol, a triazole antifungal drug and a conazole antifungal drug.
5282468	-0.25242954 11.176567 -10.062637 -2.522527 3.0327249 -13.908451 -16.873575 6.4667573 -1.519185 4.289209 9.087642 -14.899857 -5.1162214 18.481043 2.3742857 -3.6271465 8.355812 0.041067243 -19.118874 11.863955 -13.465894 -4.436014 -3.2335231 -11.610434 -0.89403677 -3.0011108 0.31733453 10.032745 -3.6869504 -5.1203113 -0.70188844 1.8095772 5.5597053 12.231234 1.1739173 6.1207905 7.7351346 6.707918 -2.377447 -3.9349425 -5.3507843 4.0795784 6.0972643 -5.435295 -6.326413 -2.9297569 11.79075 -8.981405 -0.29083693 5.465848 9.257429 2.6934724 6.2352176 6.2904305 -6.932915 2.5210683 -5.8943415 -8.263224 -8.6078 -4.869698 4.4955835 -0.16905534 -0.87717605 2.5016773 -6.897899 2.0778544 1.0473242 5.1053867 -1.3443872 7.2143836 2.3131056 1.3336496 -1.7982826 -2.4451401 -4.4529514 -6.152575 -3.7155058 14.283043 20.52868 12.9584055 4.552085 -10.587639 0.44817495 4.710111 -0.12873371 -7.0792418 0.15198985 1.9779794 17.332933 -7.9439683 -6.6651473 -12.969082 -3.00583 0.41216463 -1.9813097 5.3857403 3.671249 -4.930571 -11.799784 5.7624664 -3.8584802 -9.441569 -12.126176 -0.9962464 7.6793904 3.2166991 0.017330587 -2.753237 -0.948529 5.488842 -9.307495 -0.86286914 -0.6192216 -5.776889 13.210658 -10.642382 4.476037 5.5865216 2.8537233 14.011948 7.6532726 -5.8986754 -14.03241 -4.6823726 10.250464 -6.433507 16.445267 8.085863 -1.6148156 5.539623 11.559155 0.18223843 -18.152561 7.0873837 18.760618 5.902199 3.6971493 -6.858913 5.153151 11.625609 -4.5778694 -1.6726277 0.9650778 6.9452677 17.013027 -9.647215 -10.029749 10.229069 -10.260294 2.8306313 13.295656 -9.688485 -13.179759 2.1522794 -5.230431 -1.4298623 12.96648 3.191119 2.0680459 -10.01659 -2.209433 -5.377825 -13.105856 -1.5865072 5.2815037 -12.259281 20.6985 2.6045487 -6.271795 -5.2428093 0.27055413 -5.569686 18.258348 -4.232128 8.2199135 -4.0193324 8.384416 2.9778798 -5.1459 4.5760026 12.578369 2.6869333 -6.897605 -4.675943 11.043362 -0.3659463 -9.772269 4.5791035 2.223781 2.0879798 17.946072 -1.9893534 0.20448843 -2.954603 -8.891912 -4.454836 3.5568752 -3.8020926 -2.845687 1.05932 4.4458027 -13.479223 2.314069 4.784622 0.3391948 7.915614 1.0907816 -5.3904295 12.302258 9.537303 -3.6010342 13.598925 3.5706975 9.133774 13.499829 4.2967587 -2.494463 1.8776015 -9.89587 -6.266973 4.495989 -17.794132 -14.698802 -4.5488305 -11.642624 -5.3599577 7.388485 -5.0258045 6.6219926 -4.652099 3.0278192 18.867485 3.9390223 -3.5121503 -3.1256852 4.1729183 -1.3516972 6.157327 2.5409942 -1.5838668 1.872753 -13.207725 -11.619389 7.385098 -3.6950557 -5.434381 11.173533 4.1348457 -11.13749 -0.07076331 7.3176913 12.011656 11.7894335 0.43300384 -12.716262 0.9985473 7.0358233 -11.9650545 5.5254946 -11.944192 -3.9141912 -4.2838955 -7.1637645 9.313538 -14.128812 -5.187252 -2.0613217 0.56522113 0.104614526 7.766062 7.231063 -0.89181113 2.206491 14.214767 22.152744 -8.990527 4.192679 2.8036773 -2.4533317 -4.0749183 -13.841658 -9.173557 -6.5742164 11.355769 6.741759 -9.790025 3.8008385 -3.4492078 5.971703 -0.914191 5.4392123 -4.4709077 18.244194 -7.530427 1.8697486 -14.136603 3.0454185 4.2224655 3.6664107 8.286495	Tosufloxacin tosylate hydrate is a racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate hydrate. It has a role as an antimicrobial agent, an antiinfective agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a (S)-tosufloxacin tosylate hydrate, a (R)-tosufloxacin tosylate hydrate and a tosufloxacin tosylate.
71581086	0.8973 16.221043 -1.5616584 -21.55678 -8.302798 -26.091501 -4.7939653 13.287867 2.4895031 23.713034 17.360836 -17.142569 8.084736 13.965567 13.733645 -19.922974 16.764858 -4.3295784 -51.630478 -3.024703 -4.7922525 -26.785341 -21.893263 -27.44907 -19.108791 -0.8040768 9.34957 46.26099 -12.224782 -21.533813 -2.5284507 -1.4257925 9.483482 14.000958 39.87136 12.127352 -4.1088777 22.172283 2.5833046 -1.0131121 3.5566406 -3.927926 -3.2447863 -19.087 -25.966257 9.551561 0.36023504 10.576808 -4.085958 28.79171 26.774488 -12.582398 30.093077 24.34053 28.746967 -9.55833 -11.327504 0.7693661 -8.344256 -20.750984 16.88184 -22.767048 5.7403975 34.021404 -16.197113 9.890106 10.984726 -6.325133 21.738976 -6.6437798 13.808175 15.796972 -40.29641 11.311113 -7.547197 -2.160556 -32.927883 17.22621 9.823211 -9.773662 -23.807678 -6.5261817 -12.271985 12.807287 8.223397 -1.7567556 13.922508 -2.7238867 25.220327 -10.17567 -4.6401896 8.895577 24.944868 6.4867864 -3.891979 -4.9015427 24.946108 1.4976286 12.296956 -6.5579453 18.947195 0.34615806 -31.198267 -12.054865 -5.9261923 14.238998 -2.8611047 -3.6661537 17.562593 19.090626 -18.121096 10.753518 -25.276577 -5.2933683 6.370373 -17.665657 -16.005886 12.494794 23.772036 36.529953 32.131226 7.1907954 7.0670857 8.384373 10.872587 -55.690323 38.273792 31.21062 -15.091921 31.479605 16.093863 -0.7748502 -35.43812 30.46627 43.40262 -3.2398229 4.8799562 6.2790194 60.894024 35.486996 -24.114931 0.14315134 -0.9608868 22.656073 36.170425 -65.62078 -13.298237 26.571756 -48.0796 7.9749594 -4.13814 2.8565094 -49.00202 19.700304 9.520085 1.2954733 32.748714 42.04827 58.63529 -20.497114 -52.216187 10.898098 -18.634918 -23.172255 13.5197935 -6.0895877 30.636915 32.348232 -28.65794 6.271167 19.08879 36.84902 5.203884 6.9999933 -18.579012 -9.355505 44.587025 33.25968 -15.37272 -16.202347 -9.168152 2.71432 -27.37107 -1.85576 24.459917 5.4769354 -7.845101 -6.09764 4.030329 4.322723 8.202631 38.799484 14.328215 -5.6287456 2.8601491 12.002975 20.359789 2.092981 5.237056 13.634022 -5.1888385 -1.026616 19.17481 26.259684 3.161399 -6.055511 4.573297 -9.066691 8.545291 11.134354 -13.617608 7.519373 -5.57966 -25.806479 5.911317 0.8941338 4.5356393 -1.2450883 28.358437 -9.81892 -4.6674147 22.154665 -19.307657 20.56471 -35.834526 5.9852343 -19.038624 10.128894 2.496926 11.4451065 3.204829 9.610193 -10.449369 -14.328966 6.218835 4.6978526 21.440332 -16.026407 -24.27778 -26.323263 -5.9661994 9.656232 0.45545563 -13.31013 3.6432538 10.650031 -0.21774127 -7.133036 -10.691653 20.234837 11.872487 0.6460194 -2.5294554 7.959919 10.484527 0.68376064 13.269314 -30.188223 -14.075217 -3.752552 -10.683664 -32.574074 -9.267811 -1.5821126 5.717164 13.072595 17.43408 12.862742 20.427284 -10.064457 -11.841326 -4.3208756 14.036577 5.5869956 15.869075 32.879616 -4.6098475 -6.8767343 17.2474 6.2297354 -23.883503 20.82425 -16.204994 -5.5413074 25.0348 -13.212695 -7.3285522 -9.325208 36.759182 21.092863 26.012651 1.8166118 28.451012 4.1587834 3.1962109 -28.428368 1.5406575 10.0105 15.292909 10.205066	Beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-).
70679085	6.428861 10.959398 3.627558 -16.804466 7.2109265 -14.566353 -4.5993843 12.932093 -11.863988 7.6367464 15.535982 -20.653065 2.2943487 -0.95199037 -2.3122666 -9.990291 -6.329925 9.972782 -25.663416 1.0598239 -15.306119 -12.643944 -3.1635387 -27.414324 -11.26809 18.439844 2.085173 21.947586 -13.653934 -13.833565 2.8067079 -11.844424 -4.0578494 13.398387 18.660742 15.745982 -10.622758 31.796124 -7.7079244 15.797609 -5.689272 -20.006899 -4.4889402 -5.6190176 -25.265373 0.7392518 -1.6162407 5.0623693 -1.2994573 12.188451 18.791655 6.4362206 14.977813 9.86164 14.501102 -17.496721 4.6186924 -1.1860571 -0.8468594 -10.789829 -3.5138326 -25.875154 7.5647397 27.719744 11.429125 3.2574644 1.7682252 -3.3445067 6.7922826 -7.842115 -0.8300514 -0.36312804 -13.070436 13.365081 -4.352796 4.1360245 -8.2559395 12.107219 4.128259 7.6514816 -16.318752 -2.6794562 0.71346945 15.189732 4.040699 -3.5962584 10.91008 7.951919 29.827682 -10.953721 1.8570126 11.85551 13.51823 -5.103808 -1.4304961 2.0389388 4.8268747 0.77974814 10.143761 19.093473 14.020767 11.900934 -9.937971 -2.6313355 -19.630068 8.62967 0.7450052 2.6128194 10.191532 23.342957 -15.616106 7.4661145 -21.614794 -3.271195 7.646038 1.5634795 -5.231383 9.483918 13.833491 22.448685 28.336758 8.720323 -18.575888 2.0224159 9.528561 -39.802017 21.362818 29.624205 0.8934063 15.473769 27.67256 -15.735778 -11.40576 9.609279 15.8772 -5.7619495 10.758382 5.0570545 32.775585 -2.0958054 -15.289376 2.7221663 2.5023284 12.567712 27.83675 -35.366364 -8.475112 26.362387 -20.703106 1.1064508 8.369719 -1.5441432 -20.371334 7.7378917 -11.646842 8.610769 10.7392845 25.248192 33.305614 -1.9420443 -19.64957 9.069127 -14.425553 -18.512014 19.17259 1.5065451 13.75851 20.961975 -10.075024 15.765691 9.806618 26.046572 -2.1771736 1.6841943 -6.4474187 -4.0383205 36.296265 14.03955 -27.86402 -33.17274 3.351508 4.8097034 -12.4842205 -1.2111282 17.432858 10.992579 -6.9015317 2.355662 12.237709 21.493519 10.05608 31.31569 -6.5186033 -5.594764 -0.548146 2.9195619 1.7199653 15.136644 10.170783 3.112704 -15.171547 -2.7805371 7.971834 7.149163 7.9222484 -14.549735 2.0613105 -0.65960896 4.9101076 2.44624 -7.497779 -4.033142 8.10196 -18.735674 -3.7689557 1.0044887 -13.962648 0.7800925 21.55367 -8.374734 -8.052708 12.34337 -10.567941 7.8056517 -39.448975 1.1030849 -13.531598 0.16884956 -13.051369 19.03329 2.3240151 7.4632554 -12.855955 -10.917318 6.019494 -2.0148675 24.168713 -0.5687866 -11.70094 0.74718976 -2.719745 -5.0511227 9.321795 -8.880475 11.8542185 8.97733 2.025892 -5.770576 -8.347802 16.617842 11.727374 2.3357375 0.7825149 7.5236506 1.7001668 -6.4217305 12.799523 -15.981702 -14.6026325 -8.261408 6.5046735 -12.192586 -2.628811 -11.070596 16.61974 0.87197256 4.7399445 -12.935615 17.80159 -8.586884 -11.20618 -8.125173 2.9729292 3.4805322 7.42072 24.996208 -6.9147396 -9.670309 15.367227 -10.102212 -9.581442 -3.2609744 -9.7731085 -1.3389345 21.67169 8.130191 3.3297727 -0.9314747 13.983329 11.175659 20.159697 7.512776 14.221105 -6.0632873 8.27431 -17.765793 5.3416834 3.9879029 10.322081 11.659548	N-(2-hydroxyoctacosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
135436526	-0.05619274 2.2050633 -2.533862 -0.7675425 -0.60786915 -1.5182338 -2.1890569 2.1734524 -4.0464163 4.7298126 4.7228374 -3.9007208 0.4652212 -2.1002204 1.8827215 -1.8991617 -0.9123008 -1.5831525 -5.0528326 2.373937 -3.342386 -1.9127802 -1.8006175 -1.8779105 -1.9345495 1.2380606 -0.032730855 0.90842557 -0.85963786 -5.761043 -1.59439 -0.79351425 -0.77282584 3.4454641 1.7901344 1.3470436 -2.059347 3.5734704 1.7080457 1.6408992 -2.4674773 -1.148089 -1.5855937 0.9602005 -1.2539457 1.7985218 2.3871238 -3.1244922 -3.5372362 0.22426423 3.3311193 -1.5205238 1.9656143 1.3536159 2.6283758 0.3450178 -0.082385704 -0.44872218 -2.3413882 -0.36102676 2.0456126 0.3965559 1.6404114 0.37639695 -2.179914 2.2468817 2.6208842 1.0608696 -0.8339426 0.05671759 0.86130166 -0.1791063 -2.660218 1.0997036 -1.7967262 -2.1295927 -0.89285 -0.96415716 3.8855503 1.8904246 -2.0905774 -3.3434758 -3.018857 2.7428489 1.9012907 -2.3669345 -0.025417775 1.848997 1.4197321 1.6035455 0.29730213 0.97671854 -1.3446319 1.2975297 -1.5324986 0.7033925 1.6749334 -4.3723097 0.65191436 0.4867955 0.036640085 0.736272 -1.1112429 -0.281079 0.17670062 -0.7148107 0.59983975 -1.4805083 0.071107864 1.9464778 -5.1310754 0.6469196 -2.324938 0.017690241 0.57784325 0.2619605 -1.1711946 0.85225296 -1.6516302 2.563585 1.7813532 -1.973111 -1.3541516 -2.2745478 1.2451624 -1.9905488 3.8173194 3.4682045 0.15663595 2.3365839 2.321993 -3.3476653 -3.2525806 3.8178487 -0.67618895 -1.1976507 1.4764807 -3.7182982 3.3697772 -0.17683509 -0.027089536 -0.4404951 0.45696536 1.5227972 3.7057993 -0.8232429 -0.82639885 4.470213 -1.538034 -0.60765433 1.4274505 -1.2990361 0.17831694 -1.0353868 0.44809356 -1.016625 2.1914577 0.04880765 0.5306829 -0.3234582 -2.2749002 -0.42102897 -3.5404007 1.435257 2.1145225 -3.141296 3.869919 3.8915255 -3.0827427 -0.72859025 1.0753773 0.8973363 1.6531293 0.120025426 2.5930974 -0.72312635 5.1826153 2.6073427 -3.0951126 -1.6117675 1.5543694 0.1944637 -1.987517 -0.3372752 0.40549672 1.87272 -3.087787 2.27032 0.13885975 0.36762103 4.168878 3.1898391 0.19297858 -0.06787214 -3.2893727 -0.063694306 2.4490829 0.39641225 0.7585597 0.34649006 -1.8563442 -3.3959734 1.7979084 2.1709309 0.47739398 -1.0323939 1.504694 -0.039798386 0.6227083 2.2220614 -2.3721786 3.437685 2.4606566 0.96170366 3.3810759 0.04131481 -1.3105081 1.475165 -1.1474601 1.2982048 0.361452 -1.89613 -0.91114014 -0.5914027 -2.27066 0.1018506 3.177157 -2.674877 -0.42273563 -0.38436514 0.03074786 2.4791186 -1.3925284 1.1330059 1.1721863 2.493904 -2.6784465 0.47543398 0.34822446 -0.15861516 2.4639778 -2.4306266 -1.6290702 0.6231482 -1.730737 -0.96023786 3.8148186 0.22269508 -2.6463444 2.1056776 1.9887075 1.5219359 3.8712053 2.112227 -2.0226877 -0.065499604 1.9973625 -3.0983531 0.9748382 -2.7886417 2.6232135 -1.0369174 -0.24795273 0.083242625 -0.45353848 -0.2233549 0.66720694 2.0855398 3.0541296 1.9285583 -1.8933449 0.37086675 2.8297572 3.0960615 3.7383235 -3.2294407 1.440853 0.7706416 1.1329046 -1.191146 -2.7116563 -1.9023066 -1.2345403 0.29029098 3.3211153 -1.4079404 1.230995 0.11488016 0.3578362 1.3674388 3.926975 -1.3918359 1.0160074 -2.5651145 2.414658 -1.4981514 0.6970462 2.3529725 3.7274551 -0.08626069	N-methyl-N'-nitro-N-nitrosoguanidine is an N-nitroguanidine compound having nitroso and methyl substituents at the N'-position It has a role as an alkylating agent. It derives from a nitroguanidine.
7311	0.65265524 -2.380658 -0.007787597 -1.5532956 -3.5763273 -0.58049965 -1.4286885 2.554165 -1.2466877 3.5889795 5.3728905 -1.8526723 2.6338136 7.5333266 3.1638224 -1.0144706 9.306755 0.4353661 -7.4113297 0.46066257 -3.545171 -2.6733637 2.927698 -6.27689 -2.4667666 -3.6830864 2.0227518 8.268795 -4.1823716 -1.0458137 0.78605795 1.2972417 3.839342 6.8049726 1.0094162 4.867177 5.3629794 -0.15341869 -1.8298787 0.8346932 -0.24941288 0.98167837 1.0339283 -5.7196636 -0.51388234 -0.56815404 8.379454 -3.0532086 0.7103802 4.460112 4.1330004 0.3724158 4.5901246 0.51637244 0.04885155 5.7232556 -1.2900522 -3.052761 -1.0524111 -1.61121 2.962453 -3.418952 1.7812238 4.4419956 -0.31014556 -2.5962152 2.4700062 1.2306516 0.10515217 1.9591856 -0.728696 2.3664093 -3.6107924 4.0539985 0.72841537 0.1857243 -4.2385855 1.8465514 5.9234324 1.863829 0.8210988 1.3254735 1.7581593 1.8752089 0.66144514 -2.1508894 1.8750858 -0.8169335 5.460326 -1.6879405 -1.504207 -4.441297 2.1608276 2.7518618 2.4574745 3.743276 3.161783 4.5081477 -0.53229207 2.3516693 -0.6285179 -1.0050491 1.5144545 0.5775058 0.33665928 0.7252201 -3.906908 1.5950078 3.5831861 4.013538 -5.5415096 -4.3365345 -5.3038263 -4.7654567 -1.2311745 -0.7465426 0.8241751 -0.009730255 0.2982435 4.3934045 0.10217379 -0.73697215 0.44458055 -2.2669013 0.8592874 -5.109716 3.4277678 3.5509057 -0.47029692 6.171575 2.0252788 -2.2304666 -5.4407005 -0.88802344 1.8369704 1.9203992 -2.386411 1.977067 3.0126736 3.5986686 -6.7617054 -2.7077572 1.2904205 2.9251416 7.487862 -8.623741 -3.2030683 2.1812387 -5.6471276 2.078503 2.7917743 -5.392538 -8.889749 5.136657 -2.0433984 0.42166567 -1.6448878 1.4852034 2.0232995 -3.9267468 1.6146561 1.2551049 -3.6254373 -2.9806194 0.041051507 1.5775265 5.839214 6.032751 -2.0687506 -3.8165066 3.0648806 4.2894745 1.562342 -0.54918015 2.769677 -3.5446894 5.0970206 3.750267 -4.1471524 2.7602358 6.4781494 -3.6678512 -2.2619119 0.19445199 1.6507056 -2.0555956 -3.624307 2.1508317 -1.1834767 0.53893596 2.6984696 -0.8004247 0.6884273 -2.2104604 2.4452214 1.9444319 -1.0039687 -5.0047693 0.40752906 0.9999588 1.0620686 -4.072628 1.5762877 -0.2018035 -4.8474417 2.1573484 -2.0459208 -2.5483277 4.15105 0.12283382 2.1454551 4.8257394 -1.0379148 2.6747508 1.9811205 2.799511 -1.2483294 4.6630244 1.3658212 0.802866 3.2462006 -5.074691 -3.4383845 -1.6900973 -5.3707094 -2.0456612 2.7608523 -0.4756727 3.3109186 -2.147432 2.9193487 7.1838264 1.238063 -0.90809757 -1.3308463 0.10161939 -1.0742953 1.2049562 1.840627 -2.9747255 1.3726487 0.5813508 1.3520442 -1.7518855 0.18281335 2.7924082 2.728714 0.07613684 -3.4497015 1.7201779 0.46046895 8.443263 5.305467 0.78854156 -4.9206533 -1.0962716 0.20618136 -3.1069875 1.284478 -0.71377474 -1.1125764 2.4543428 -4.8522034 -1.1898152 -4.2286787 -0.6242479 1.5995874 0.6821438 2.578013 2.8541334 3.1919768 -3.54148 0.37687716 5.451574 5.2205095 -5.307704 -1.274278 5.890565 0.5138253 -0.10953954 -7.895378 -2.8475466 -7.611774 2.9603796 3.1443825 -1.593497 -1.0234264 -2.1269422 5.6215906 3.4428182 4.1078253 2.2516034 7.8609414 -3.5424614 -0.6530229 -5.7573214 0.38718885 5.3505626 0.57273394 -0.10854659	2,4-di-tert-butylphenol is a member of the class of phenols carrying two tert-butyl substituents at positions 2 and 4. It has a role as a bacterial metabolite, an antioxidant and a marine metabolite. It is an alkylbenzene and a member of phenols.
40486925	4.702213 9.015882 2.0233912 -5.9811506 -3.3091574 -5.5919394 -7.742452 -0.31533715 -12.700989 9.1840925 16.386917 -5.8767166 5.75074 2.463069 2.3581548 -4.1618977 6.6220813 6.7920146 -11.92476 3.073946 -0.09609783 -0.619144 0.95429176 -8.515257 -6.057743 5.6949205 2.591372 12.5374365 -4.413597 -6.664255 -0.7987912 -7.5809674 -5.132349 4.046851 16.004423 7.9831085 1.0199028 9.320459 0.39462468 6.9094286 3.1411598 -11.231373 -2.3379521 -1.3102304 -8.493616 4.2792344 0.33531228 1.2554634 -4.2248387 3.7783287 10.296487 6.844721 8.909945 7.2330327 2.6520114 -5.6108956 -2.119372 0.95656925 -0.024507463 -4.532946 1.2307718 -9.824737 -2.164845 12.649905 3.1231241 1.3244362 3.0468307 -0.2941832 5.823104 -13.5207205 5.9987254 -2.624519 -4.1507144 -0.16136175 -1.4131658 4.4896283 -3.3490226 9.152894 5.097256 2.539829 -3.054491 1.0501567 3.3159268 12.527364 2.7216702 -0.50472015 -3.3725111 -0.87934476 9.9411545 -9.773843 2.2001889 3.4074385 9.270695 -3.8120492 -4.00669 -0.8594006 -1.3504446 1.6500186 1.0862551 3.7653246 4.524349 0.14264901 -5.839984 -1.1829587 -9.410378 6.6622977 -0.8717064 0.4080119 5.636497 7.562421 -5.1701636 0.6174951 -12.95892 -6.2685046 -1.4457896 3.7295408 -9.430771 8.777933 7.4499154 9.250355 16.573563 -1.1598814 6.448655 1.1351253 11.556736 -21.17257 10.339709 15.268935 -6.5091496 12.50361 10.427818 -9.555581 -4.918713 2.08084 8.796218 -4.6739287 4.6285305 -1.21334 11.929155 5.603948 -1.9650457 -0.23747358 4.291319 5.139679 8.855858 -15.927112 -3.417183 10.658804 -7.692674 -1.9042346 -2.167869 -2.5790596 -11.899102 1.6120319 -2.289721 1.1597261 -1.4625896 8.486316 14.8173485 -3.9425943 -11.913888 7.66207 -0.33891946 -5.1337714 11.246746 0.8064362 0.5017704 11.60432 -3.4985378 6.0864267 -0.9292847 6.919794 -0.4880413 5.047897 0.98162025 3.2324471 11.718525 2.2464204 -5.4748116 -3.7721763 0.80977786 4.0333214 -4.173671 -0.34706146 8.109024 1.0579735 -5.1063256 -1.868763 4.5046024 7.6165633 2.095149 11.240531 1.6818379 -1.696455 2.8167818 7.389064 8.044489 4.1969934 6.6108317 3.066055 0.8790343 2.7322342 2.3376877 -0.6732546 4.386007 -5.479622 1.1470234 -6.6262393 3.7245457 -3.5560055 -4.9299965 3.6460493 8.938161 -10.411382 5.6881423 -5.227645 3.11148 -9.9809475 5.246645 -4.5861635 -4.369983 11.423452 -7.326457 3.5977023 -17.509464 6.2676077 -9.054511 -3.2678251 -5.586972 4.9503145 6.7158422 1.622458 -0.33096617 -6.5224648 4.2689557 0.6632548 11.402653 -4.390065 -9.325331 -7.6787453 -2.501073 -1.2183794 1.5220066 -2.7182193 -1.1471741 5.404954 -3.2165105 2.1147785 -4.5818253 14.846417 10.815623 2.7553732 -1.7681291 2.0758066 5.7774115 -6.596636 11.700743 -1.5080194 -10.65986 -7.5174336 6.611178 -4.8610754 -5.056489 -4.6833267 1.5798162 2.9456315 8.441157 -4.3601413 10.078156 -2.5015473 -6.349233 -1.5452713 0.58524394 3.5373232 -3.591998 14.201462 0.94944954 3.8025718 8.517263 -5.7665806 -8.239244 8.745677 -4.4625783 3.0627573 7.8689957 10.233244 2.00724 -6.714787 7.1550426 8.552785 5.1160054 2.2968519 5.2187405 -1.4047366 4.99811 0.16858688 1.8815255 1.6014885 0.39574245 0.91075337	(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a docosahexaenoate and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
135484645	0.054848403 5.935878 -4.482355 -2.4346707 -2.4283984 -11.936829 -7.290414 6.098695 -1.4071996 8.450699 15.518137 -12.841577 -0.0667063 13.529952 7.810512 -7.493354 3.2202344 -0.4601534 -20.88946 5.968505 -11.361395 -6.946681 -1.2724162 -5.831648 -4.708037 -2.89226 -0.12110508 9.449223 -9.737631 -6.4262753 -5.920199 -1.6928777 2.475775 8.32967 3.4346344 9.269352 0.7999028 4.986139 -0.40158713 0.35190642 -3.8209627 -1.4770563 -2.2994192 -2.777599 -4.556246 2.5051498 14.731989 -9.316863 -6.2055635 4.0461226 11.5995 0.70127225 9.207597 8.682985 3.1348746 3.6667638 -10.409435 -3.723697 -9.583567 -3.3711758 6.032225 -2.9071007 -0.5371055 -0.55033064 -4.8870406 2.8856592 4.1414075 5.8970623 1.0173162 0.8230035 6.431024 -2.6779623 -8.206075 -0.6433849 -5.9226193 -4.524272 -11.190107 8.597974 14.651252 12.799608 2.1316905 -11.5594015 -3.7871919 1.8209931 -4.2507586 -1.9781626 -2.2319543 6.209679 10.004923 -0.48943192 -2.6647506 -5.090912 -4.7196846 -0.34365982 -2.1613204 6.7353806 13.692278 -4.4734626 -3.214191 3.5834846 -2.0769258 -3.8527195 -12.096443 -1.2378128 1.431048 -3.3383725 -0.5635864 -5.0329523 6.4951477 2.425322 -17.480068 1.4674687 -2.8560328 -6.1914816 8.962959 1.1155368 2.9245067 -3.1505396 -0.6088433 12.288113 12.362447 -5.222983 -11.601903 -8.767605 9.158281 -6.5723915 12.457387 5.297078 0.7779657 7.090002 5.6530104 -1.2807593 -7.537177 2.7450478 7.3890524 -0.17411225 7.766733 -9.485001 7.242436 7.7487555 -7.3500476 -3.232608 -2.2521894 3.8674407 16.517368 -4.95565 -5.919923 9.302108 -6.064853 -2.4059474 11.899655 -6.9582305 -13.275735 -5.957118 -1.2290841 1.5735958 8.729376 2.0958314 1.5809485 -2.7232137 -2.2551131 3.4580405 -9.555107 0.5532854 9.166793 -8.21505 12.1974125 3.7764428 -7.0028906 -4.202757 6.6928596 3.3631012 9.071384 -3.2003925 1.8000857 0.081073 12.471292 5.727844 0.65572035 -1.5784309 4.3459997 4.4460278 -6.6969175 -5.39689 1.8156832 0.031418145 -5.522052 5.6023035 4.0024085 -0.66762006 11.316464 8.770969 4.53109 2.0369203 -9.5431185 -3.1161053 5.582738 -3.636501 -4.202364 -4.448389 -5.093727 -16.73905 8.519053 10.659686 2.0459783 5.9285164 1.2415771 -0.39056614 14.427208 9.710534 -8.118778 10.213914 1.4174802 5.430656 4.842573 -0.55391204 2.2220502 4.8572564 -0.5472709 -1.9548672 -3.0625815 -13.553406 -8.654273 2.3333387 -7.0726786 -6.5527387 11.173126 -5.5206428 5.540378 -5.5287743 2.708561 14.726465 0.6809284 1.2211748 -1.620389 -0.43221262 0.9389316 -2.8792315 0.5848024 -2.0748105 4.683771 -10.282506 -5.368981 -1.1154349 2.361299 1.0251358 9.232063 0.8485837 -0.9788164 3.8129358 -0.46234843 8.354987 8.007942 0.90299714 -9.133727 -1.434278 2.201078 -8.59585 4.5739555 -5.107914 4.214328 -6.795567 -0.027404796 4.9457407 -6.6870146 -1.6802015 -2.3137612 6.2544413 1.1628318 8.217898 4.1776724 -0.26504898 6.266604 15.128595 14.974319 -3.6684747 9.432143 2.2859583 4.767689 -1.0648563 -8.283447 -10.9247465 -11.330184 7.0717916 14.970866 -10.093546 9.369507 -2.3222153 6.9468327 1.1279517 10.416963 -2.3839388 11.109652 -5.1132803 1.6120843 -4.0094943 -3.5550652 7.1313705 9.534351 2.419986	Tetrasodium 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate is an organic sodium salt that is the tetrasodium salt of 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid It has a role as a purinergic receptor P2X antagonist. It is an organic sodium salt and an organosulfonate salt. It contains a 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate.
91866971	6.380528 10.013346 4.8973937 -16.22041 4.2751293 -10.666855 -7.3703465 13.555607 -11.841318 6.9152822 12.816043 -17.47853 3.756112 -9.922041 -5.586404 -9.7853365 -2.8544028 13.945132 -19.505163 -3.124205 -11.629015 -6.138549 2.880388 -28.483135 -4.7588406 15.788929 0.31860027 18.052816 -14.209076 -12.357835 2.6530197 -12.040145 -3.328501 12.433482 13.871942 11.81585 -12.058911 31.795502 -3.752689 17.119984 -6.676088 -18.947433 -1.5770166 -7.421633 -22.76585 -1.9554259 -6.7772207 8.947278 -1.7819462 15.17091 16.800245 8.963436 12.208967 12.824439 11.143349 -16.367203 4.5968256 -4.7097974 0.36336845 -5.649109 -5.510655 -24.624212 1.8668919 28.383436 13.785918 2.075839 -1.3924465 -3.752142 10.319858 -2.607931 -1.6005633 -4.109316 -11.331495 14.548003 -5.5494013 0.22358276 -3.4730628 13.645136 2.869217 4.208692 -15.544358 -4.3483205 0.20366476 15.641252 5.7862577 -0.07565232 8.445762 9.199718 27.651306 -14.717104 6.9313135 15.372991 12.452058 -1.6588097 1.8484161 -2.8919983 6.158272 -1.876596 14.340088 16.679592 12.3273945 10.086094 -10.70465 -1.3505919 -22.69465 11.5724945 5.235534 1.0683231 6.549239 21.702404 -8.931701 12.645554 -18.432562 -3.1268225 2.22653 0.12585008 -3.4754424 8.645993 13.881533 19.49217 25.736765 7.647687 -15.489429 -3.0743253 8.919848 -33.23395 16.533966 24.133865 6.206554 15.121042 26.342295 -15.891765 -9.030799 11.247909 16.421728 -4.179576 9.931442 8.723467 29.816347 -0.08224194 -16.181894 2.4067187 -1.2026099 9.993045 25.277868 -34.729294 -11.27089 24.433977 -18.025658 4.228376 7.9747643 1.1644511 -14.469749 5.9319053 -12.895682 8.90311 14.826857 24.662216 34.68366 -2.229771 -24.571365 4.36802 -13.855281 -17.606943 16.961546 2.2207925 14.866846 22.090225 -12.590795 17.705835 11.6385355 20.241268 -4.715061 3.4918773 -6.168869 -2.030796 31.441547 12.07323 -29.216583 -30.124763 3.9937265 3.0362632 -11.211177 4.225315 16.188692 10.735757 -5.176155 3.3068633 11.742943 20.543615 4.733998 29.974703 -5.7352405 -0.69076097 -1.5899751 0.6302848 3.279647 17.470428 11.450468 4.4244084 -17.913452 -2.8763592 7.5418954 9.461948 3.6171663 -17.200138 2.8407164 2.2599823 -0.5618726 3.7393067 -11.547828 -3.0951145 13.277704 -21.431559 0.5806897 -1.2908008 -16.778234 -5.3719788 21.812563 -6.802546 -7.9407005 14.447779 -14.008566 11.806953 -42.40494 6.2209334 -11.126948 1.9240392 -16.13909 16.08538 1.950773 5.3535824 -13.831238 -13.589898 2.5153003 3.6997492 28.306776 0.89732295 -10.4621725 2.9783626 -1.6745982 -6.210758 8.460498 -5.7072344 6.8852887 6.546764 7.40104 -5.2688117 -8.75517 16.922497 13.569663 -3.1659305 -4.1844616 1.7166178 3.755004 -6.5639987 13.687252 -17.471794 -14.884082 -9.855184 4.8182464 -13.700279 -0.3509568 -11.35423 14.556 -1.1047077 -1.0731682 -15.3603 17.054298 -7.8625617 -12.364581 -9.484659 5.34974 6.992194 2.3369918 26.098408 -10.88506 -11.783352 17.24652 -9.021492 -12.056518 -3.116922 -7.4757385 -5.813493 19.747059 10.82439 5.415276 -5.003376 14.129534 12.076373 20.866404 6.6566324 15.301066 -0.27707788 9.858421 -17.742838 13.457423 -2.2791743 9.719773 13.134716	1-dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol is a triacylglycerol 46:0 in which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, hexadecanoyl and octadecanoyl respectively. It has a role as a Papio hamadryas metabolite. It is a triacylglycerol 46:0 and a triacyl-sn-glycerol.
253934	-1.5786622 3.9718657 -1.5558751 -3.9026182 -1.0629693 -6.0138326 -6.1889124 1.8366303 -2.3509293 1.4173064 7.804173 -8.442367 1.5720185 11.154094 5.096267 -3.778671 4.0334816 0.32062316 -10.99563 3.6009576 -2.4168656 -6.281167 -0.40968472 -5.8980694 -0.86447424 -1.1339291 -1.8988539 10.493085 -3.1990695 -5.858441 0.7934626 -0.9994236 1.6454352 4.4997044 1.2695816 5.4025493 0.12872489 3.6934562 0.55023134 -2.2470062 -1.1070688 4.844516 2.5355134 -9.393728 0.17275758 -5.0165477 6.824142 -4.451428 2.8555598 4.6338854 7.7719703 -1.9336718 4.5005417 4.908728 -0.9592444 1.7322099 -4.0671024 -5.121946 -4.3017335 -1.0592029 -0.9781805 -2.1188686 -4.14699 5.1620708 -0.6604976 0.33737326 2.2720232 0.080501586 -1.2280555 3.96154 0.6245493 -0.09193604 -3.7970977 1.4129913 -1.3744481 -2.3851702 -7.0434675 9.688242 7.4552913 7.666439 1.292641 -3.365355 0.5664838 1.64385 0.6171256 -1.9038248 0.94601643 -4.4539638 10.914696 -3.8436356 -2.225632 -5.6917233 0.15855367 -0.5897846 2.5561986 2.7369611 3.3890266 1.8759655 -3.4434521 -0.62427425 -1.3107446 -8.585034 -6.6095047 -2.0760734 2.5629988 4.9265428 -0.5934869 -8.636415 1.2624385 4.59449 -4.644361 -2.9299862 -6.3114815 -3.6564386 6.9086566 -2.8251371 3.4377344 0.6240833 2.4175856 7.144952 3.002533 -0.066025555 -2.3493516 -0.39421606 9.042594 -10.552148 7.418923 5.5778832 -1.4134431 4.1001163 5.725101 -0.16102636 -9.186864 2.1002033 9.135226 6.555601 -2.1930091 -1.2097719 5.129937 8.126066 -4.751298 -0.4512844 -3.9137 2.9038107 9.579623 -10.863025 -2.9013035 0.34583294 -6.240167 1.086954 6.3693094 -4.8835115 -14.563831 2.778808 -0.9342774 -0.23147817 3.7330074 1.6416186 3.288963 -8.8220825 -3.2792675 1.7680935 -2.3592148 -5.0906487 6.0451756 -1.37532 10.319186 7.308101 -6.3631454 -2.998773 2.6260622 4.993998 4.613612 0.60701907 0.45000774 -4.3211813 4.6172705 3.1302056 -5.450252 0.38515204 4.841383 0.86402583 -8.637705 -3.162052 2.9404018 -0.65784556 -10.914811 6.128249 -0.9055963 1.5932852 5.623026 -0.41847107 0.53836656 -1.579312 -1.9431353 -4.6702185 5.551205 -0.93411607 -0.27843916 0.29322013 1.2558329 -8.027969 1.3578602 4.3294044 -0.21059422 1.6899534 0.23354688 -1.0840113 6.3407717 2.8581169 -3.3091998 6.7629414 2.0317194 -2.1433392 5.668999 2.2783208 -2.1823328 3.888939 0.1574039 -1.1220603 3.315656 -8.651301 -8.143243 -2.042081 -7.1669927 -0.3972207 8.240562 -2.0980062 2.8772752 -2.3322759 4.046994 10.618385 2.684105 -7.1765785 -1.0837216 0.88703024 -0.71699065 -0.87962055 -1.2876233 -3.560518 -0.20593295 -2.5065827 -3.9512155 0.51920164 -1.9449599 -4.343435 5.3162303 0.8635487 -4.8861246 -0.0062821805 0.45425767 5.4504323 3.8294747 -1.6994486 -3.8167102 0.20654717 4.1230035 -3.007393 0.84945357 -7.4366193 -1.3027512 -4.303957 -6.868905 3.5974314 -6.823425 0.8140482 -2.237023 1.0469409 1.2750771 2.5641592 3.0242305 -4.779748 1.3007747 11.316964 10.133271 -4.7857375 3.1961672 6.5443573 2.1337652 -1.909448 -11.691563 -7.4023757 -5.8805614 8.335587 4.3574057 -2.698934 3.4233294 -0.7468326 8.4616375 1.0669721 3.6030169 3.3532882 10.107809 -2.4866207 1.5480983 -7.6373463 1.8201469 0.14296842 1.4107294 7.4511247	2,2-dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and an acetate ester.
4553	2.5840197 5.340216 -0.8164754 -3.0638216 0.590885 -6.0942993 -6.4323316 3.3087213 -2.172083 3.1510534 9.040479 -5.593823 -0.8496647 5.0557585 2.2402496 -1.5164562 2.2308638 -1.0321932 -6.468392 6.2793226 -7.5369396 -2.7622778 -3.3450139 -4.586508 -3.4540336 -0.6757474 0.68347824 7.5898395 -3.1586597 -2.4074063 -0.37141734 0.29130062 0.6252714 4.4256444 3.524712 3.0932195 -0.34158772 4.5845404 0.22360888 -0.15857354 -4.1827664 0.3441316 3.9022582 1.003087 -0.21269982 -0.38518247 7.4430966 -4.548787 -4.121453 3.3508754 6.794216 0.32954347 3.5362816 2.2946475 -0.03995419 2.0105197 -0.5665582 1.4751416 -6.2461987 -0.36600715 3.7389708 -1.2644377 -1.2915835 1.1813012 -1.9528705 3.0960326 1.7753794 2.6846673 1.4288502 -0.11758812 0.35552278 -1.2533227 0.31901193 0.80617785 -2.0527909 -4.2810125 -4.0817475 8.848759 8.647293 5.7433395 -1.8922216 -5.673901 -1.7687049 4.1098185 3.019596 -5.7377486 -2.324709 -0.70053095 9.824227 -1.5899918 -0.73834145 -4.308084 -3.256591 3.8269012 -1.3969203 3.770586 2.778889 -4.3313723 -4.243518 2.4765663 -2.6709344 -3.6828127 -6.4431 0.013129279 1.4349966 0.4387111 -3.6185908 -6.916749 0.6715975 3.5713682 -9.213773 -0.6097217 1.3832574 0.029828746 4.690545 -3.5622513 -1.15624 1.3017659 1.8851836 7.941366 3.8864298 -0.14847505 -5.018679 -6.528746 8.24164 -6.1932163 8.775044 2.8267374 -1.5208365 3.5675416 2.5242896 -1.2365034 -7.686503 6.3941836 4.3087974 2.4796677 3.356658 -5.768453 3.7223973 5.3808546 -0.7604359 -1.5268133 -0.21431035 3.7884696 7.7865744 -3.1174455 -3.652813 8.4006405 -1.9148276 0.76428443 4.0788097 -2.6860223 -3.250054 -1.7034535 0.84955674 -0.10002153 3.418789 -0.01318337 2.2923615 -2.646352 -4.3986225 -1.2363818 -8.837014 -0.18826225 0.7993819 -4.771918 7.7726355 4.590784 -4.6810327 -4.7764425 0.7403184 0.12412511 5.6499634 -3.3863392 2.4123213 -0.8718764 4.6038227 4.778374 -4.764557 0.5888846 3.2115183 3.2713704 -4.746871 0.48645774 2.368649 1.9892557 -2.1032224 1.4618211 -0.5841162 1.1737334 6.754445 3.2841456 3.489992 -1.616559 -5.8356256 -1.4718564 2.956756 -1.0455685 -0.57978064 0.42987078 0.24988842 -6.622373 5.0178266 5.665297 2.2389503 4.3596783 0.23375978 0.48089597 2.335729 7.9298306 -3.3299973 2.0982745 -2.2655816 2.8946366 4.2395334 0.51248133 -0.40552616 -3.377369 -3.6565764 -0.39321738 2.6794884 -4.6780176 -6.4882708 -3.4863698 -0.8907869 -3.2963502 5.985378 -2.7692757 1.5902426 -0.28535014 -3.254043 5.977954 2.884598 0.09103513 -0.005139375 2.3948984 -1.3092029 2.486123 0.5688597 -0.76930666 0.359854 -5.3474865 -3.4932935 0.57417774 -2.6683364 -0.046300083 7.1185613 0.18347773 -5.6778626 1.3632693 0.35531923 5.6754503 8.054897 -1.4647992 -6.8202353 0.26805025 4.091501 -6.130062 1.3341308 -5.6906886 -1.1540971 -0.91095287 -1.0261797 3.0611322 -5.1961155 -3.7387993 -1.9958905 1.7248135 4.3705516 6.21383 2.1809936 -1.2063642 2.0841575 8.25278 11.28893 -5.606662 1.7499925 -1.3131723 2.5011883 -3.461072 -8.566319 -7.1251407 -4.9283276 4.847378 5.9284406 -5.912109 1.8459446 -3.3983514 5.409458 0.68088794 5.8823137 0.17245507 6.427878 -2.9709644 3.1739037 -4.4298162 -1.0471679 -0.49900675 0.887769 4.016337	NS-398 is a C-nitro compound that is N-methylsulfonyl-4-nitroaniline bearing an additional cyclohexyloxy substituent at position 2. It has a role as a cyclooxygenase 2 inhibitor and an antineoplastic agent. It is a sulfonamide, an aromatic ether and a C-nitro compound. It derives from a 4-nitroaniline.
86289425	-2.2636776 4.8314495 -1.0801961 -6.318203 -1.8910737 -8.020801 -3.4723878 2.7803142 -0.18863618 1.1241598 7.5679846 -10.454839 -0.41454312 10.446757 5.026721 -1.0484167 4.988755 1.6883507 -12.706123 3.5428474 -3.8888159 -8.619865 0.32529664 -6.9251227 1.2778149 -0.17255187 0.3253333 8.889081 -3.0082822 -4.7407093 -1.0883005 -1.806388 2.4068978 4.532121 3.0103445 5.7276063 -2.326647 3.6667821 0.27111065 -1.5623072 -1.1483363 -2.6448412 -0.9751744 -8.934598 1.0647972 -0.20825925 7.3063993 -1.6368674 1.9449152 8.608645 6.050031 0.22744042 3.1215184 5.6389003 -1.8042332 1.7966696 -5.796276 -3.8915753 -2.1806912 -2.5193398 -4.8462067 -2.9444919 -1.1939317 1.4994469 -2.2521496 -0.57427907 4.0143714 4.0822573 -3.9109707 6.51676 5.098043 0.13912083 -0.907498 -0.7130291 -4.1838846 -6.369076 -6.739377 12.344372 10.290482 9.291954 -1.1393437 -5.07058 -0.8263084 1.1843859 1.8667356 -0.78995526 1.1728925 -1.9737849 11.975802 -3.7230058 -1.0896994 -5.0443287 -1.7639588 -1.3647933 1.1810313 3.8686244 2.1212714 1.484493 -5.1233764 2.0494468 1.4545107 -7.0752473 -10.389276 -3.5214097 5.246056 -0.39091736 -1.5584757 0.38864928 2.0143104 -1.4623631 -5.507977 -3.5000505 -2.4212873 -1.2934513 8.3650675 -4.155492 -0.4837726 -2.222022 3.8633165 9.471072 7.455274 0.72926855 -8.63839 -2.1793988 7.5266347 -6.575343 6.9743443 7.138443 -4.4668407 1.7397678 4.707406 0.011578679 -10.018056 -0.7007836 13.539527 6.949352 -0.67103904 -3.655071 8.918646 8.685457 -6.9939384 -1.5963764 -3.699573 5.77493 10.965294 -8.652098 -4.7649145 2.3269792 -7.5658975 2.116446 9.987631 -2.9801295 -18.052563 4.0999274 -2.4819217 1.9562958 9.493963 3.1860838 -0.96307397 -6.8244042 -3.288377 1.3760601 -2.9945757 -3.7649484 8.254112 -4.9128137 12.260447 3.9651504 -2.345575 -3.780305 -0.7139732 2.7102206 6.2385273 -4.338927 -0.9230251 -2.052204 7.0900726 2.9264767 -3.7639406 2.293749 3.068533 -3.6676252 -9.896011 -3.7893891 2.3761654 -2.7072601 -5.094907 6.773225 0.7666355 1.7413523 3.6054323 4.64408 0.75402486 1.2891982 -8.871337 -1.0509965 5.276624 -3.0001523 -1.4395568 -1.2596688 1.38873 -9.378307 3.7591572 5.219095 0.08434072 -0.2426543 -1.6654111 -4.3556232 5.091937 1.5149026 -0.12645246 9.516807 0.022729225 -0.29739094 3.1573124 -0.99218273 -0.77507013 5.416791 2.195147 -3.5124137 0.87049913 -6.8155932 -4.0939617 1.6040758 -8.595406 -2.2110178 6.2472773 -3.415082 1.9214342 -6.4674687 5.0087585 8.448325 3.394547 -2.9076667 -2.655972 -1.7828281 -0.8326697 0.85159516 1.5474205 -3.5442283 -0.6561349 -8.488848 -6.7745824 -0.8192305 4.866426 -2.9664767 2.985308 -0.70954764 -2.2043362 0.8050208 4.206673 6.4449053 3.5092812 1.2592914 -1.533223 -3.8069718 4.232616 -6.8821907 1.0234619 -5.590493 1.1599598 -9.531523 -4.551323 4.0132546 -4.2891655 1.7279285 3.9763792 1.5743642 2.1415772 2.5275674 2.9683993 -1.5325042 0.17690805 11.8413105 11.987893 2.4545865 5.202549 2.254204 2.745829 -2.7360423 -11.065334 -6.7319994 -5.23573 5.47715 10.087472 -7.1918073 1.4513947 -0.19073388 9.792847 3.3633332 0.9512168 1.7934673 8.191375 -3.379559 2.972073 -8.363449 4.7232056 -1.2772908 4.2729683 6.745817	(S)-versiconol(1-) is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-versiconol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-versiconol.
5459869	0.7422813 9.134003 1.3960792 -2.470563 -2.8880737 -10.311596 -2.0905678 3.338711 -0.03518957 1.9230391 5.874496 -5.969081 -1.874738 2.9624517 -0.5913652 -0.43754035 -1.1473429 -0.7984375 -10.864427 5.099109 -7.812283 -7.411975 -4.4904184 -4.6114955 -5.058803 3.3109107 1.6072161 3.8236704 -2.2212822 -6.358454 -0.34441888 -3.452612 -0.8546989 4.197118 5.9845147 3.9439151 -0.60145384 4.6770477 -3.1997585 3.1191518 -5.028218 -0.03498864 -2.4185998 -2.7157192 -4.6234627 2.3395002 1.4087447 1.8246377 -2.7732148 3.4290094 7.137646 1.1477648 2.4845746 3.0331173 5.723223 -0.20102465 2.0668294 2.286726 -3.4076211 -2.9427752 0.7158777 -5.576854 5.242891 6.206831 -1.4669443 0.65771794 3.4617372 -0.36910248 0.01719883 0.899058 1.9597753 5.739611 -5.879855 1.2033083 -3.1426706 0.24524662 -5.149447 1.4789789 0.49576634 3.640687 -2.6802227 -4.6528726 -0.4207375 0.9584087 0.67048365 -4.528761 4.685702 4.5166345 5.676062 0.202623 -1.6287112 -3.3719468 0.4812318 0.60825765 -0.24764471 4.4299107 3.4251816 -0.3298441 -1.1751107 0.7726552 5.6446815 1.528525 -5.248069 -4.6803193 -0.5736824 -4.5401974 -2.6772988 3.3231485 0.77204823 2.0963843 -2.6920772 -4.9275675 -3.3895006 0.11232675 4.695496 -1.3038021 -2.4596329 0.81022036 3.707358 3.038917 4.0733213 1.7714183 -9.042956 0.056119785 1.8232883 -3.3209302 6.1887045 8.588266 -2.554062 2.5159366 3.9335437 3.2375257 -5.7270517 3.6396115 8.065575 -1.6461744 1.3925264 -1.2719468 9.485541 0.6807201 -1.6504341 -1.0226685 -0.5879604 4.7169275 8.463265 -7.6844015 -0.23453866 5.074101 -2.1747518 1.4939755 2.7644658 0.863121 -8.993812 0.37803003 1.5607036 2.9193308 6.4585648 5.5079846 6.1330423 -2.247471 -4.983798 1.1361902 -3.6833544 -3.5459504 2.243211 -2.1433668 9.146493 -0.49216112 -2.9542828 2.193118 1.198818 6.57405 3.1739311 -2.7311254 -2.9154313 0.0676073 9.398587 6.2236123 -0.5228704 -6.0096774 -1.2562917 -0.96055853 -5.916256 1.7923656 2.959691 -0.22586735 0.8817799 -0.7197372 3.527985 2.1468897 3.5495574 6.4567575 2.4153843 -2.331369 -0.097206265 3.2911842 3.060818 1.2754842 -2.7865748 -2.6391478 -3.5137267 1.2193131 4.7314763 2.897695 4.1472063 0.5631228 -0.6432617 0.835093 3.8045921 2.689957 4.376513 -1.7024171 -1.2018412 1.9003431 -0.50122595 2.8571415 -3.394515 1.8226628 6.0358505 -1.4307387 -2.7162356 -0.28727534 -0.21310364 3.6095147 -5.7765837 -2.65838 -2.6463466 2.3897862 -4.0261817 3.0579047 0.5234295 4.138579 -2.4074798 0.84764403 2.3765779 -4.732004 3.427015 -1.5210127 -3.4782653 -2.7915516 0.78432286 0.19278705 0.8601596 -2.2536626 7.649204 0.116183355 -3.439069 -0.94015807 -0.15855837 1.7121432 4.3665924 2.405384 -0.11001307 4.505645 -0.48095822 0.037405156 1.6591465 -4.6109657 -0.89993244 2.7775702 2.2971313 -2.8344028 0.07440288 -1.2360668 1.2667007 0.73699903 3.2418962 -0.6329894 4.440634 -5.0059853 2.0054703 0.6081112 -1.1443907 -1.6805515 8.08591 6.938319 -0.69788253 -6.238033 -0.15571877 0.73515093 1.3047435 -1.3177977 -1.9744544 1.1513765 7.4086404 -2.6927547 -0.9681581 0.25152153 4.3728914 1.1662287 4.6719766 -2.125514 6.169692 -7.288395 -1.2450936 -5.2668223 -4.8530083 1.9642549 5.253496 3.2741528	6-phospho-D-gluconate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 6-phospho-D-gluconic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a 6-phospho-D-gluconic acid. It is a conjugate acid of a 6-phosphonatooxy-D-gluconate.
91666443	10.0732155 21.796942 6.9834485 -8.475579 5.2685823 -24.2551 -6.356163 15.076462 1.7335606 15.644688 21.094006 -13.702199 0.49273145 9.116182 7.0709343 -12.292766 7.3908615 0.486543 -33.281155 13.1941 -20.628668 -18.531664 -18.23221 -16.148384 -18.666483 7.5222883 5.7186246 19.080091 -8.646835 -16.607931 -1.574946 -3.3910334 0.42898878 15.568322 22.775023 9.570872 4.5665145 18.235826 0.9976156 5.619605 -12.7897835 -1.4542701 -3.714777 -7.6460695 -17.036335 3.198323 8.663735 -0.8937182 -4.9884033 6.1037946 24.049618 0.33245134 14.039007 11.154443 17.575865 -5.85072 1.4399467 -1.7352579 -8.896921 -12.79541 6.4212136 -12.030251 7.4534845 13.902989 -2.2715957 -0.31277877 8.935919 1.7409482 6.405365 -1.7480171 2.820476 6.49633 -19.910082 5.808096 -2.00252 2.7638512 -19.652391 8.760608 6.6809063 6.66321 -7.91308 -9.637348 -1.1904663 10.042554 3.0412807 -2.3201149 10.333053 6.9312077 16.98452 -9.496562 -2.8696058 -0.15702394 8.061491 2.3983865 -9.243175 1.2660996 14.131078 -1.2263367 4.5902143 3.637871 10.488261 7.544132 -11.270991 -1.142305 -4.11269 -1.9161297 0.28667587 -2.2779415 8.555418 21.84628 -18.707178 -5.6210947 -14.285172 -4.4189568 14.554721 1.2132447 -5.3996296 2.0812757 14.911609 13.848625 21.757 -4.633042 -21.321102 0.14838828 14.567868 -27.025833 30.139143 17.834986 -2.8599107 22.414736 13.963314 -1.3918751 -18.069359 18.65529 25.251873 0.7910512 8.838625 -0.86756206 27.555279 16.584972 0.078849226 -6.2939487 5.0633063 16.906517 27.486504 -24.275927 -4.83015 27.114956 -22.229147 1.0522195 13.071701 0.8043512 -24.072218 1.804443 -4.201581 3.2498608 15.588193 21.157804 24.15931 -10.856335 -15.171814 5.255969 -19.216755 -11.05963 11.611488 -11.710126 25.774818 14.392563 -18.563051 -0.615388 5.917106 14.328454 10.604212 -5.468913 1.129255 -5.529801 25.018177 9.88626 1.4902447 -5.051097 2.5264406 0.5558232 -8.43751 -4.1491423 11.787772 0.27360135 -4.936371 -3.3878322 3.1830814 0.25836444 14.51221 14.596552 3.440682 -3.731953 -5.6422067 6.4421463 5.3132043 -3.7226067 -1.4510263 -0.66663843 -7.0818906 -9.884601 10.639952 16.279648 2.9997828 3.2385983 3.518256 -5.4118915 14.521644 11.694412 2.0562122 4.0595546 2.6911192 2.2987003 1.1084766 9.4652195 -2.5946043 4.6263866 13.39101 -0.5311915 -2.7293167 -5.4110327 -10.227293 7.1048656 -18.36284 -9.13457 -5.6303935 -1.2948195 0.32188502 -1.5699818 0.13674986 13.485324 -4.1036963 -7.7660294 2.9127123 1.1419 18.313984 -6.883372 -3.2908466 -7.816709 6.1810923 -0.45799845 -1.1472957 -8.419439 11.478968 0.94547945 1.9814975 -5.1370363 -4.1900344 1.5341194 15.443314 8.722437 6.1436453 -0.3668056 -1.3739636 6.3273587 7.2891374 -17.489058 -7.3208976 -6.5012655 0.75859755 -9.330659 -4.548474 -4.6961565 6.470986 -3.0400248 8.5724125 3.9121048 11.959391 -6.13845 -1.2850575 5.6992083 14.450107 -0.057943743 20.76417 6.9813385 0.14171548 -10.83042 2.3633575 2.2793405 0.47884506 -4.052116 -10.320785 2.2663643 14.58539 -6.1821866 0.071614936 -8.260803 9.0963125 -2.6132562 17.572372 1.4757388 14.305035 -6.324757 4.76754 -15.289078 -4.0172014 10.443261 6.2540364 7.767017	Trans-3-cis-5-octadienoyl-CoA(4-) is a trans-3,cis-5-dienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of trans-3-cis-5-octadienoyl-CoA; major species at pH 7.3. It is a (3E,5Z)-dienoyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-3-cis-5-octadienoyl-CoA.
45480579	-3.5793328 16.016645 9.568996 -0.13864565 1.7004573 -40.865227 3.984356 -1.1588702 25.334593 7.9085455 -2.4687378 -11.299127 -20.700453 17.032085 10.942338 -5.961075 10.909233 -16.324093 -49.565754 23.245182 -11.187586 -27.906034 -21.880037 -9.817437 -19.412832 5.287972 3.5176897 11.567858 3.5028465 -10.021744 4.286072 -2.5829475 6.45645 17.248615 35.7572 -1.8195815 -10.499448 19.868464 4.123599 -0.72557414 -24.149807 6.0403514 -4.7047095 2.7493074 -5.2641397 1.4541206 -2.1349418 14.446432 -1.8456793 42.143665 13.272329 -6.1903152 19.634867 1.119648 29.443237 1.0197048 -8.6008215 18.293034 -7.9693513 -4.088495 7.4362907 -15.408895 0.28888786 11.27406 -10.6920395 -2.275504 6.8115625 9.093866 -3.1374643 -16.695818 1.1587985 9.656953 -16.131912 9.772741 1.7803695 -13.381076 -31.83405 24.081799 -3.3953886 3.9651268 -14.894235 -14.160369 -9.782211 4.6543207 9.604906 -2.3480983 19.513536 5.5758786 14.3964205 -7.7290926 -0.94600874 -2.2345765 -1.6217877 3.584344 -1.7879041 -11.837473 16.125498 7.4827476 0.1866575 -7.157339 18.39481 -1.0939484 -27.340586 -0.31764925 19.654585 9.80321 0.14201573 5.344123 4.073937 6.9245486 -13.446246 13.627009 11.211837 -5.562849 29.71973 -19.345884 -10.01785 8.663105 21.246355 15.985677 20.195917 6.8522425 -25.213314 -7.043355 10.97332 -39.373566 29.915457 15.036948 -25.42266 14.970963 -1.1713579 6.864059 -21.445194 30.646765 43.492382 10.3700695 12.354814 -6.77354 27.685347 26.82292 -18.29729 1.0102471 9.511318 7.331698 44.440403 -12.174671 -16.712696 31.15321 -25.471645 5.7727594 20.066284 8.41281 -18.515118 6.315615 -1.314381 13.933428 36.973488 19.963919 38.156055 -8.280469 -34.875328 2.672874 -15.992363 -0.6713689 11.739895 -4.66711 57.898567 13.359343 -19.245779 -0.77149355 15.531513 21.936977 16.175684 -6.6220717 -6.4052315 3.1369126 23.243668 22.432444 -4.92384 -1.7514405 -22.92288 5.0699677 -19.673111 -0.65950644 2.234012 -8.616902 8.986565 -18.086418 6.490566 -3.0962589 12.26635 10.851041 3.6593444 14.701581 1.1069076 16.344606 2.7136369 1.7409477 3.589404 4.416003 4.0911427 -1.8816026 11.372353 26.241095 12.11131 -2.1331687 -7.035468 1.2385688 -0.8164807 17.475647 4.57042 -4.533338 -17.095066 -8.581543 -11.538245 15.808207 -3.652025 1.5618281 9.942377 -14.656592 -5.758679 -5.2846885 1.0883982 19.340107 -7.2631097 -21.163458 -19.590446 4.487967 11.361628 7.7224636 1.5898905 5.191374 7.6661596 5.1743293 -6.064842 1.6505257 23.965998 -1.2521408 -27.44598 -11.988221 -8.582383 -5.0263314 -1.9478786 -2.8442762 17.834465 6.146673 2.3725257 -14.467693 -4.46986 -4.168378 6.1476173 6.376085 -14.417833 11.071313 15.764844 17.80318 -0.9692939 -30.541758 -14.637107 8.172403 -16.15385 -12.775831 6.5783477 -1.0427684 4.083234 -9.357057 15.143405 9.339251 18.381294 -2.6368036 2.2169392 2.2294083 0.64888465 0.6205609 31.802063 30.25074 -1.6231453 -14.210225 14.08347 12.355313 3.606183 -7.860635 2.7232733 -0.729212 20.18064 -17.881752 -12.75483 -9.63779 24.723143 7.754985 6.61504 -10.183177 34.77518 -1.8000824 9.63164 -27.64315 -3.8146644 -8.256328 16.34866 7.3147717	Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp is a linear mannopentaose consisting of five D-mannose residues joined sequentially via two beta(1->2) and two alpha(1->2) linkages with alpha anomeric configuration at the reducing end.
10206531	-2.7676697 8.924293 4.7276793 -0.06839892 0.6453662 -23.819376 2.5308506 -1.4898473 14.825555 4.5777783 -1.8035537 -6.357729 -12.653319 10.897878 6.4246006 -2.2629578 6.9520392 -9.80268 -29.570133 13.2309475 -6.8743896 -17.561594 -12.414344 -5.145935 -11.34792 3.3906262 1.5410644 6.778403 2.5505145 -6.3316274 2.7327185 -1.3801708 3.5005896 10.194464 21.385702 -0.98156345 -6.129726 11.336694 1.9226024 -0.31551486 -14.11853 3.6278973 -2.7851322 1.1824306 -3.0199034 0.20628211 -1.2615417 7.801495 -0.60566956 24.869051 7.6343055 -3.5730538 11.66081 -0.28267968 17.729773 1.2511685 -5.379547 11.200255 -4.457633 -1.651506 4.500346 -8.810677 0.42094105 6.666786 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621626 5.7291193 1.164296 -8.070497 -18.998228 13.876264 -1.4168137 2.7526484 -9.8471775 -8.098569 -5.662954 3.143171 5.575374 -1.7790232 11.053701 2.2501845 8.143002 -4.4674654 -1.2498723 -1.3259257 -1.0202206 2.2167058 -1.3435912 -6.0092235 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690907 -15.67568 -0.009830318 12.539875 5.804917 -0.35735857 2.8706617 1.8010124 3.9824848 -8.510967 7.849775 6.359207 -3.129956 17.194715 -11.685909 -4.972696 5.4839735 12.363859 8.860177 11.313978 3.8626952 -13.79289 -4.4667645 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.93461114 4.1060457 -13.205128 17.996773 25.475784 5.8183584 6.91315 -4.150454 16.19768 16.069405 -10.216078 0.3692842 4.982234 3.7721028 25.004341 -6.244418 -9.959959 17.836979 -15.197036 2.8414674 11.312937 4.7747183 -10.966611 4.1883802 -0.89238644 7.1595297 21.604187 10.640278 21.880085 -5.749275 -20.186941 2.348158 -8.891603 -0.26268715 6.38454 -2.47151 33.420555 8.366241 -11.492624 -0.8515074 9.60824 13.641921 8.65439 -2.7280657 -3.7479196 1.8112838 12.680931 13.078491 -2.9099698 -0.79655445 -13.672089 2.506515 -11.8530035 -0.54112333 0.7833086 -5.5562134 4.542305 -9.978342 3.5980015 -1.7908063 7.2377577 6.4749513 2.5941606 8.333599 1.3906658 8.710759 1.6800828 1.0755739 2.2909007 2.3216932 2.475566 -0.87251 6.6466875 15.423354 6.629505 -0.74061334 -3.9736788 0.9307989 -0.12691478 9.631725 2.8661907 -2.5883932 -9.815219 -4.7480407 -6.842365 9.293839 -1.4172683 1.2834578 5.0245347 -8.380707 -3.0995784 -3.2961931 0.7515594 11.088756 -4.177048 -12.419394 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.9515665 4.4055433 3.213666 -4.0082607 0.6980284 13.389868 -0.7427129 -15.791159 -7.2667303 -5.493869 -2.839962 -2.110653 -1.2566276 10.519647 3.6748147 1.8503069 -8.261327 -2.4552398 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128888 10.597988 -0.22893682 -17.344364 -8.135872 5.610282 -10.033369 -6.27443 3.022715 -0.46489853 2.0203261 -4.477712 8.769502 5.0593524 10.813045 -1.006665 1.2385703 0.28207782 0.30472773 0.34350485 17.867342 16.917974 -1.1651942 -7.872504 7.916541 7.297976 1.2602175 -4.6192713 2.0765831 0.21800825 11.184883 -10.191344 -7.731311 -6.0565696 14.520802 4.8039727 3.2838 -6.484616 20.266367 -1.693293 4.509104 -16.371937 -2.149266 -5.132756 8.917708 4.057968	Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-D-Galp is an L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp in which the both the L-fucosyl group at position 2 and the D-galactosyl groups at position 3 have alpha- configuration.
53354907	-1.2167435 1.9328883 -2.0558653 -1.0447997 -0.17887142 -5.410748 -5.5153823 2.1820207 0.9494708 1.0013442 4.7383065 -5.746059 -1.1580156 7.952997 4.5080943 -1.0213461 4.9852395 0.5181678 -9.199568 3.3089755 -1.5888093 -5.3928237 -2.741745 -2.2667048 0.36577076 -1.19925 -2.1288445 6.6258035 -0.6668031 -2.2434044 1.5563593 -2.180718 3.8236146 2.1455157 2.2043219 2.2993963 0.7232749 2.451053 0.46201053 -2.3912396 -1.4647512 1.2708173 -0.056511194 -3.9682949 3.0679665 -3.308326 5.938816 -4.3687553 0.37872723 4.1768765 5.1107073 -1.1885778 4.1172185 3.287137 -0.5458313 2.0086524 -5.7408385 -3.276044 -3.2996883 -0.43114203 0.3669555 -3.2401776 -2.2885125 2.449258 -0.4788586 -0.19157925 2.5571277 2.4358196 0.5060522 2.6724179 1.0274404 -2.558281 0.6706716 0.68496287 -1.2494859 -2.4281993 -5.3794208 8.869054 5.4451814 3.6860216 -0.106753334 -3.1490862 1.7846816 0.6774444 0.3378187 -1.3202022 0.6209788 -2.8897488 7.499964 -3.1428745 -1.5495056 -4.1640043 -1.0463593 -1.1449786 -0.8297051 0.8259666 0.32009488 1.2426963 -1.9776276 -0.8047938 -1.1312507 -6.6249585 -5.95018 -2.9506626 4.9486585 1.996395 0.3049247 -3.1910267 2.6379538 -1.3529992 -2.7334445 0.062642016 -1.6415716 -0.004885316 6.396498 -3.0933676 -1.281374 -1.2842704 3.550037 5.262989 2.6595078 0.17637415 -2.510671 -1.2899494 5.3237147 -5.8602405 4.22584 4.5490656 -3.152833 2.157558 0.98790354 1.9810686 -4.6096425 2.1172094 7.8342824 4.024326 0.07491957 -2.8433976 1.2722796 6.036266 -0.98532623 -2.252596 -0.3451267 4.928181 5.264937 -2.846061 0.58909124 0.13490713 -5.7948866 -2.0601287 4.1585693 -1.2885463 -9.412102 1.3924867 -1.7340226 0.7230608 4.2026515 -0.36013907 -0.15700036 -5.1457124 -2.683398 0.84025335 -0.675681 -3.2166166 6.0260253 -2.336637 7.5516977 3.4807937 -2.0336993 -4.5283556 -0.434745 1.8919507 4.70518 -1.8218569 -0.70299464 -0.06608957 2.4376717 1.7492846 -2.2794318 3.3157597 1.4178568 -1.0535727 -6.9045386 -2.520475 1.7820487 -0.80777323 -2.7345548 1.9620372 0.83017933 1.2056963 3.6439533 -2.447985 0.046072543 1.8129417 -3.9317408 -1.2230809 3.914186 -1.3418232 -1.3584487 -0.7000681 0.49226606 -4.9297094 0.6847055 3.8314617 0.39843556 -0.27069232 -0.271585 -1.5965983 2.526488 1.8312142 -0.71708757 2.597597 0.6280227 -1.9543111 2.737655 2.3452055 0.4936273 1.9554209 -3.3123603 -1.6954064 2.2845793 -6.146331 -4.24808 -2.7888243 -2.405002 -1.9839752 5.292767 -2.6620927 2.0253685 -3.3289938 2.8970988 3.925344 3.622103 -0.07307598 -1.9557087 0.15032226 -2.582986 2.0796947 -0.9224394 -2.9460096 0.19029245 -6.5383077 -6.150167 0.4924612 1.7123749 -1.8464695 3.1223102 1.0176944 -3.841098 0.03750404 2.203408 4.4735355 3.4328666 0.5003377 -3.386317 -0.35218683 2.6190984 -4.2057776 -0.054343835 -5.3918915 -0.72557944 -4.1524196 -1.7175018 3.9823446 -5.9331684 -0.117236815 -3.2468102 0.96405077 0.57429284 4.81037 2.53454 -2.9618328 0.5734868 6.087541 7.2680864 -2.1033864 2.7300925 3.6839354 -0.6613946 -0.7861845 -8.609857 -3.1794324 -4.0674133 5.8706665 3.559936 -4.100717 0.7517332 -0.84954274 6.036745 0.8905756 0.5178168 1.1353819 5.6623816 -1.2580491 2.1095393 -4.10114 0.7839204 -2.236645 0.8385688 3.9558942	Pisonin D is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, a member of phenols and an organic heterotricyclic compound.
21672700	6.1376405 5.503341 -1.2105478 -3.8398542 -7.882483 -5.188181 -3.9939282 -2.2585535 3.01332 11.031926 9.475553 -8.134228 -3.2431786 13.672869 3.0823905 0.6729841 19.430433 -4.7788234 -12.14547 5.751775 -3.8612409 -15.693024 -11.046577 -0.21042712 -11.86987 2.453079 1.1992321 19.032877 1.133512 -7.934712 2.5657475 3.2369568 -2.2100027 7.451636 15.195523 -1.2157862 -1.5209265 7.2099 -5.37741 -0.061078027 -8.609842 5.4060135 17.54335 -3.9942698 -2.9676487 -1.6488596 0.66419446 -1.1615472 -3.895696 5.689326 8.838182 -8.256858 5.7460814 -0.3014683 4.805938 13.015919 -2.9078677 11.599761 -1.5422273 -0.9035752 10.075461 -8.525758 -3.705886 18.129068 -6.2685823 -2.1119223 4.4467587 4.5122476 6.1157413 -7.004855 -6.8337183 3.555995 -11.94049 -1.7251987 5.4965973 -6.5123367 -3.2853463 12.242045 4.68896 6.114326 -6.3098826 -3.377159 -1.9483573 10.06545 3.616738 -8.210488 4.006041 -5.521571 12.660601 -2.7532904 5.8337617 -0.72988176 -4.2808414 4.8495197 -2.9978914 5.559639 0.7215863 2.8556938 -7.1995215 -5.4270372 5.4734063 -12.855234 -10.099668 1.4973234 6.8723097 7.8663287 -10.206712 -11.406076 -5.11903 12.5148535 -10.100162 6.3748035 4.16352 -0.9577158 9.321553 -9.342986 -0.0069377497 -0.641687 7.921622 11.125464 2.8569324 5.7693152 -4.1177163 -4.2738876 11.3501425 -16.635973 13.154283 4.513291 -5.9140716 10.078793 1.18728 2.0077338 -15.307249 5.8556533 12.917094 5.701314 4.930231 2.885841 16.26546 9.425486 -8.701246 -0.07879727 2.2323015 6.7783813 3.1998763 -11.9768505 -8.858892 7.476051 -7.080537 -0.5497665 -7.785306 -1.3029333 -9.200626 4.21417 9.588489 -1.6369369 7.2907186 7.327479 11.871019 -5.904653 -8.646447 4.18663 -6.085313 -5.461428 -17.156868 -0.27959424 13.995552 4.3599095 -9.673296 -4.6797647 1.4571192 8.368057 1.6315838 1.811983 -4.588099 -5.03834 1.0603144 9.977125 -3.085568 2.4277084 -5.1147757 5.37247 -10.604506 -0.16331804 7.522655 -0.43879798 -8.788864 0.7525216 4.145832 1.5333385 11.430844 7.4467716 7.5265436 -8.116205 6.3403606 1.8098729 11.577642 -1.704748 4.1024084 5.02409 2.4620485 4.03248 6.502949 11.658109 4.615124 4.0376973 8.37886 -0.05598397 4.5075665 8.165965 0.20656615 -0.48146853 -8.575064 -10.906721 4.643677 1.8418189 0.4659251 -5.0956635 4.0035405 4.1798964 6.223346 -3.237134 -7.5752525 1.6471083 -1.0113342 -9.747462 -5.431672 4.3767576 0.6289419 10.1955805 -1.3146354 1.0105349 4.3421516 -4.966884 2.1550398 5.0056467 4.2488446 -1.068417 -6.19683 -13.151076 -5.8914084 1.9328474 -6.4844055 2.2807481 -7.970577 -3.6735103 -2.8580613 8.097875 -4.6836987 -6.2631774 2.217014 1.927887 -4.5724244 3.2823033 2.0221202 11.559005 7.040415 -6.2179556 2.6769576 1.6654316 -10.426954 0.92660594 -6.2135015 -2.246124 -6.4977283 -5.601773 3.5559456 -1.0114548 6.795934 -5.4691944 -2.5812852 -1.8021463 -4.0998616 11.782323 8.552865 -1.1761532 -4.712675 2.3351188 -3.3934662 -7.122351 -15.151846 -3.708529 -0.65761495 0.049742863 -2.3022017 -8.141945 -14.79144 -1.3243322 12.142799 5.9017878 6.322537 -4.2048583 17.850344 5.1108437 -6.3909826 -15.872557 2.0505607 -3.641137 4.8396077 7.951342	Zizyberanalic acid is a steroid acid isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a hydroxy monocarboxylic acid, a 3alpha-hydroxy steroid and a steroid aldehyde.
135887862	1.8282361 14.494881 2.2979481 -0.097544074 4.0580196 -22.368805 -1.495614 8.004268 13.0352545 5.550471 6.810114 -11.427463 -8.72336 14.914355 5.12607 -4.2175026 3.8666198 -3.711714 -28.176352 11.366465 -13.3359585 -15.488258 -15.768995 -5.3021293 -12.591709 3.146862 -2.3631067 8.786631 0.04189855 -9.626961 1.7276132 -0.42387253 3.4198391 9.836699 20.68166 1.2332015 -0.6778036 10.302042 1.267373 -4.263857 -10.377852 2.702209 -3.9673243 -4.493339 -8.068926 0.9018017 3.8743274 2.9210958 0.5938674 10.771669 14.686096 -5.4665318 9.968132 4.6694174 14.761087 -4.1761894 -3.4039714 -0.19439241 -9.963607 -4.6460776 3.3977766 -5.471238 3.866128 6.078434 -6.2322087 0.18490137 3.7972493 5.592103 2.1489794 -4.1437488 1.5371611 4.2099905 -15.030431 2.963485 -1.0600265 -1.8188139 -17.464972 11.925281 3.1830168 5.6429114 -7.3501115 -10.214197 -1.0734037 4.6964803 -0.08085215 -1.3054214 13.301786 5.016537 8.32325 -7.010862 -3.1662169 -1.4894954 2.2117 -0.30308914 -7.615646 -0.65144455 10.308735 0.19386736 3.403788 -2.7768574 7.607565 1.5386696 -14.548244 0.16079697 8.431988 -0.6838333 4.433478 -1.3961502 3.127093 10.2472105 -11.840172 -0.08892526 -1.1297975 -2.2863128 19.814447 -5.038214 -0.923804 0.012619436 15.091046 8.387576 15.046246 -0.48458585 -22.02447 -2.183216 9.617931 -18.889713 23.578655 9.554521 -6.9394655 12.842153 4.356639 3.4992938 -15.951774 15.267485 25.796179 4.1007805 11.18606 -2.0086114 17.449455 16.539276 -1.0639731 -4.8682246 3.129524 9.178065 22.536358 -5.658194 -4.502215 21.865206 -17.006289 1.2105207 13.250135 5.044329 -21.442085 -0.99676853 -2.1317356 4.8691487 19.559818 12.066568 15.384596 -8.46682 -10.781202 1.8803376 -16.659077 -3.5688167 6.681645 -10.558846 27.94759 8.292616 -11.732513 -1.7090822 7.7610826 7.970173 10.492408 -7.445718 -0.013773359 -2.8327465 12.996078 6.474531 7.1272564 2.0417206 -7.812632 1.8596342 -5.7735553 -4.8605113 6.1059656 -6.7769 1.0030488 -5.166848 3.1646898 -4.9936213 11.793709 7.2065015 1.3617357 2.216224 -6.286995 5.4403963 0.22396478 -5.030708 -2.8179464 0.23225845 -2.464304 -6.723443 8.3299265 14.743018 7.2582464 4.924408 -0.11692187 -3.9066136 7.08599 10.448025 3.2131443 1.3753469 -4.959734 5.001503 -4.103974 9.072042 2.7239308 6.2373867 4.983441 -4.9587135 -3.7097955 -13.922013 -3.439228 4.941294 -7.3565845 -12.916876 -6.8508725 -5.987173 4.531061 -2.2704554 -2.3859553 7.0732727 1.2742102 1.0299828 -2.1966608 -0.6202645 13.720241 -2.443459 -5.041609 -4.6429076 1.4960564 -7.0279765 -5.534195 -3.9509263 9.488695 -0.15440066 2.4097307 -5.1730595 -0.6151184 -3.409419 7.38407 4.8134294 1.1728613 5.529092 4.5607214 11.765305 -1.18108 -18.777582 -4.9278803 0.7081918 -5.7582684 -3.453948 -0.70781887 0.9099066 2.7039616 -3.6268892 4.245398 3.7319648 5.960289 -0.13957828 1.0608736 4.8652973 5.704526 -4.221675 17.71691 8.603365 4.0038605 -10.470085 2.7145536 5.0839252 4.5706577 -8.657552 -3.6125033 0.58731717 8.567034 -11.380328 -4.449127 -7.8525944 7.8468385 -2.0515041 4.1981616 -4.2627788 15.123554 -6.543205 3.0091965 -11.886651 -5.760674 0.27555123 2.9670494 5.179724	GDP-4-amino-4,6-dideoxy-alpha-D-mannose(1-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the 4-amino group of GDP-4-amino-4,6-dideoxy-alpha-D-mannose. It is a conjugate base of a GDP-4-amino-4,6-dideoxy-alpha-D-mannose.
45359507	-1.5394177 3.8434126 -3.9195046 -5.4413996 -4.755847 -3.0956674 -5.1466475 2.134424 -2.1631842 4.5096154 8.310838 -7.328575 4.339666 9.535109 5.2208548 -3.4991987 6.1130466 2.118507 -14.43606 -1.5111127 -0.4946723 -5.6429276 -1.675906 -8.721468 -3.5317228 -1.7170025 0.90110195 15.577185 -4.3881407 -4.471841 -0.08570594 -0.54242945 4.5614376 3.5644827 7.384887 5.4495335 -0.97788996 2.794746 0.05142872 -2.4223824 4.886205 -0.061786443 -2.254212 -9.706119 -2.561016 -0.92744493 3.6397862 -1.9123869 1.4999845 5.5171256 7.8618636 -4.4990916 7.662514 9.1068 2.6915858 -0.46480143 -4.8486004 -4.1690693 -3.9593287 -5.4054146 1.4855325 -3.9515245 -1.6490767 9.526722 -3.9296956 0.52028906 4.0844593 -0.7799431 5.0858088 2.8280492 5.583024 3.0820038 -8.374554 0.8188421 -2.4657164 -1.8304964 -8.681032 8.007251 8.99486 1.6928339 -4.6564894 -3.1148934 -2.5666006 3.9263318 2.3054001 -0.9903127 -0.36646232 -4.057402 11.266595 -3.6621132 -2.5511708 -0.56139636 6.128512 1.00096 0.5939241 3.3423488 4.7692738 -0.92157483 1.8707341 -1.4720438 2.1545987 -6.8974447 -10.039952 -5.142022 0.25086832 4.0605297 -0.7923252 -4.5987754 3.5501401 4.3180285 -4.4552746 -0.37426195 -9.898277 -1.0286751 2.514851 -4.7488813 -2.94867 1.21266 5.215216 10.899925 8.413081 0.3125221 2.6976063 1.5232561 6.7204504 -14.6013365 11.328547 8.302534 -3.8193305 8.030781 6.2047 -1.6422851 -12.045242 5.1782627 13.122568 1.3347623 -0.18934616 1.8585508 13.429636 11.108939 -7.467396 -2.9178557 -3.3916817 8.257405 7.66093 -18.034456 -2.7443764 2.2281811 -11.293815 1.9755214 -1.0706356 -0.64383036 -19.317242 5.722497 2.4404793 -1.1944094 9.182824 7.9574423 10.420567 -8.483062 -11.939052 3.472773 -5.3989763 -7.0255923 6.4400697 -4.2250495 5.6171317 10.174936 -6.134218 -1.1023685 2.4106917 7.494061 2.1509943 -0.28890276 -2.414838 -3.39273 8.6148615 8.693422 -4.944027 -1.4738448 2.028681 -0.21962684 -9.256053 -3.302067 8.8080435 -1.344316 -6.214728 3.5426133 1.1903731 1.9550277 1.7527022 9.101757 5.0860167 -2.935976 -2.5459979 0.8641792 6.5106535 -2.7139301 0.71797144 2.7942433 1.5431831 -3.445899 5.2078342 5.737091 -0.3108098 -0.5255916 0.7564837 -5.2612348 3.1726112 1.3531709 -5.5211554 6.29477 1.1210016 -6.392819 7.309575 -1.1416603 3.784751 0.9866809 3.9426222 -1.4833473 3.3417847 1.5787365 -7.579383 1.8784065 -12.217662 2.3937573 1.9030441 -0.97285384 0.039408237 -1.0222186 1.3748243 5.5103335 -1.5042894 -6.1774836 1.803216 0.9761676 1.8022768 -3.2931154 -1.9695828 -7.3318987 0.013909146 -1.8243257 -2.0779717 -3.5758145 -0.5544597 1.1739728 2.8389637 0.8776074 -2.7092214 6.938047 2.7117238 2.2124546 3.9369533 1.2209905 -1.9264671 -3.2329829 4.898104 -8.603803 -0.050893754 -4.197291 -2.7192922 -10.424 -6.7993064 2.1220322 -4.4973545 5.2282434 1.8013254 4.013849 3.6976144 1.1546285 -0.68288994 -3.8799763 2.867814 8.175545 5.497685 2.6621633 2.4278824 3.222606 4.353342 -1.956571 -14.336586 2.5568328 -9.825182 2.1445963 8.192491 -4.508718 0.21829692 -0.8603196 11.184135 4.9632893 5.436009 2.6833162 9.297272 -0.10952773 0.9875684 -6.4454923 1.6566887 1.3839971 2.8789217 4.152418	Aspernidine A is a member of the class of isoindoles that is isoindolin-1-one which is substituted at positions 4, 5 and 6 by hydroxy, triprenyloxy and methoxy groups, respectively. The alkaloid was isolated from the model fungus Aspegillus nidulans. It has a role as a metabolite. It is an alkaloid, a member of isoindoles, a gamma-lactam and a member of phenols. It contains a 2-trans,6-trans-farnesyl group.
122391228	-1.9791147 5.638246 0.85359734 -4.4300127 -3.0203424 -7.6099243 -3.5296016 1.3099139 -2.4669375 2.183156 5.284516 -5.689468 -2.0379014 1.3403583 0.38526732 -1.0004386 -0.67329353 -1.9713694 -9.765828 3.5132952 -5.009697 -5.0168104 -2.508112 -3.9171267 -2.2736156 2.1363244 3.2272022 3.1175647 -1.1230861 -6.6454935 1.9465643 -4.0050974 -1.4148116 4.0962687 4.982548 3.9856405 -1.3058156 3.2249656 -1.7285415 2.4781141 -2.225318 -0.42829156 -2.0723615 -1.3689445 -3.3134916 1.2433683 0.018214926 3.0121765 -2.4954891 5.923851 4.4360356 1.3379787 2.2911925 1.8674825 3.5879822 -0.0470343 2.4238868 3.2217827 -1.2465752 -2.7243426 1.2375523 -4.09712 5.255581 3.3044713 -3.0428092 1.1744475 4.473009 0.73815084 -1.7473698 -0.036068752 1.5801789 4.501674 -4.7625856 0.2316693 -3.75021 -0.22745475 -4.1418962 0.65362644 1.3848164 3.427244 -4.8042035 -3.2091458 -0.9009605 3.1932895 3.3597436 -4.3716006 2.9011414 2.800254 5.938554 0.978218 -0.7450665 -2.7703996 -0.17957422 2.220756 1.5175936 3.5291126 0.62019104 0.84404576 -2.6804652 0.67575 3.9826853 0.60154545 -3.6725059 -3.8592117 1.0189708 -3.4201138 -3.9482887 4.491773 0.079331316 1.5275859 -2.9816854 -3.5048177 -4.1267 -0.9168659 3.427758 -2.346701 -2.189877 3.920081 1.7059485 4.519251 2.078345 1.6550972 -3.7279356 0.5753417 1.8120439 -3.6131492 5.783553 7.697788 -2.7508976 2.4336627 3.5932062 3.19968 -5.3478184 4.444696 5.30766 -2.8330574 -1.8899846 -1.0797665 9.50967 0.92128575 -2.7741017 -1.6836822 1.2409892 4.1266756 6.801381 -7.767989 -1.0610311 3.8718739 -2.9635892 -0.005125195 0.43829829 0.113024876 -6.355286 2.886196 2.001994 0.15368505 3.9964988 3.5982811 5.918704 -2.318328 -4.77023 -0.324382 -1.9392723 -3.3533864 2.7732751 -0.2690063 6.87457 0.49945337 -1.8539908 2.6949759 0.03759606 5.3811693 2.2522378 -1.440335 -2.7608464 0.5057668 8.494225 7.509962 -4.0533004 -7.169835 -1.0048592 -1.1344526 -4.465477 2.9018028 2.3622108 0.51240337 -0.08551754 -0.051003195 3.2192178 2.7125525 3.5979302 4.3336806 1.1021025 -1.7640578 1.2379744 2.201794 2.6417124 1.705662 1.0984273 -0.9440591 0.1135979 1.0696243 1.9802313 2.4321709 2.5792127 -0.58912796 -0.29793483 -0.14854695 2.325319 0.29564244 3.4403453 -0.2533294 0.14707568 1.0979532 -0.27201635 3.4727437 -2.4749146 0.9569754 3.3201156 -1.2997665 -0.614273 1.3183876 -0.5427897 2.7984612 -4.622225 0.53093106 -2.4288116 2.621656 -3.8234925 4.749223 -0.18236126 1.8814996 -2.62943 0.19659525 3.3790648 -2.6162894 1.0727661 0.29559183 -4.2965493 -2.7583468 0.7389181 -0.16618797 1.339189 -2.4488914 5.0300984 1.2889717 -1.9881632 -1.2084692 -2.143187 3.0683012 4.3872123 2.4854841 1.3847619 4.945799 0.2197618 -1.7226541 2.550989 -2.0720038 -0.8479736 1.7642139 1.885589 -3.1840124 -0.67143166 -0.723343 0.26739854 1.5524144 2.977358 1.9338801 5.026694 -3.3898783 0.7578246 -1.1089292 -3.0594037 0.34116063 5.900885 4.6763124 -0.7635727 -1.5332805 0.8975597 1.3023459 -1.3780463 2.0562415 1.2516154 2.0992033 7.2640357 -1.0212603 -2.4902737 1.7965518 4.6899853 2.4804606 4.2283273 -1.6578277 5.789273 -6.4376445 -1.538904 -6.4836226 -3.1337104 1.2154832 4.1113415 1.9882181	N-(3,4,5,6-tetrahydroxy-1-iminohexan-2-yl)acetamide is a tetrol that is N-(1-iminohexan-2-yl)acetamide in which the four hydroxy substituents are located at positions 3, 4, 5 and 6. It is an acetamide, an aldimine and a tetrol.
2148	-0.67420137 3.7334864 -2.1998994 -3.0949233 1.6685971 -5.9868855 -3.0124497 3.6676753 -2.8914845 2.1805363 2.6083367 -4.2559667 0.9334326 0.2605269 1.3925292 -2.390147 1.6892607 0.18104431 -6.064223 3.1125536 -3.251966 -3.0957487 -1.0849553 -5.4850435 0.48984462 0.47369313 1.0092295 3.621045 -2.0876791 -4.7298746 -0.94779325 -1.4440763 2.2489405 4.0066915 0.11119795 4.282658 1.3114699 3.4684076 0.8854634 2.848487 -2.8944223 2.191252 0.72123206 -1.3530658 -3.7620454 -0.8765321 3.3572364 -1.3345288 -1.6111126 2.8431797 4.146956 1.1984581 2.0303314 2.8250594 0.21586683 -1.2176962 -0.444761 -2.9126966 -1.9693184 -1.4981987 0.8553318 -1.1143258 1.7716209 0.8521808 -2.4958932 1.8128378 1.0666358 0.6316253 -0.69361025 2.1493654 1.6145293 1.860579 -2.8589406 1.2138236 -1.7445335 -0.9640181 -3.252879 1.3431699 3.183188 4.1756234 -0.5581768 -4.4608912 -0.65468454 1.5879747 0.34264123 -2.244004 -0.71317196 0.7487415 3.1268797 -0.70780766 -1.2150003 -2.2199152 -0.23855059 2.6974497 0.5649279 -0.15817094 1.2545098 -2.5554492 -3.9987109 -0.61593133 -0.57537633 -0.7867465 -3.6144633 -1.9809103 1.6492869 -0.058369584 -0.63083744 -2.4522896 0.7953731 1.8388672 -2.879952 -2.1972911 -3.0991156 -0.97007143 3.8440962 -2.002239 3.450341 2.0294693 -0.40540877 3.9323108 1.0472059 -1.8162515 -2.9729624 -0.99764085 3.3590891 -2.731815 4.092631 4.293784 -0.63844866 2.0789108 4.292523 1.4689806 -4.0534425 2.5617993 3.5108788 0.54913586 -1.91751 -1.8450491 4.3302364 2.3122096 -0.09607786 -1.5399013 0.6854588 2.8341315 5.8648114 -4.835951 -1.4087304 3.005403 -4.6228356 1.1994345 5.391865 -2.8532412 -4.953326 0.8988929 -1.2213995 0.3110719 4.169935 1.0861288 2.2025552 -3.916926 -3.1051726 -1.4613817 -2.0433645 -2.3005843 3.2620382 -3.7108567 7.4328294 2.959637 -3.436771 -1.8146411 -0.6438322 -1.042144 4.3943853 0.51871324 1.9510012 -1.406469 4.503668 1.7970322 -3.3082101 -1.8738006 5.0700135 -1.6074698 -3.435115 -0.17699018 3.3295405 2.0762196 -3.8633213 0.39026242 0.62226653 1.3862007 5.8856397 -0.43368095 0.16554922 -1.0396944 -4.2286463 -0.20603198 3.289025 1.0905985 0.58039176 -1.8248677 -2.7720938 -5.2993526 0.6687745 2.9047825 -0.32620284 0.30536312 2.337004 -0.06330498 4.678964 2.535415 -0.50652105 4.4046144 1.3403212 -0.1701255 3.8190963 1.2871289 -3.2832897 0.82543564 0.76966214 -1.6336286 1.0406955 -2.4484677 -5.3788137 0.7286936 -4.4308805 0.9587828 2.1917706 0.3609327 -1.0508896 -0.73959833 0.54068536 4.625398 -2.1807413 -1.7479672 -0.8013553 1.7539696 0.44611898 -0.041925386 0.5983596 -0.4257381 1.713788 -1.221095 -1.9965961 1.2581922 -0.93776584 -3.7211268 2.175647 -0.1280961 -2.80682 1.8626901 4.237598 3.163438 1.0571567 0.8209333 -3.1014037 0.61348706 3.4422636 -2.3763156 0.4682602 -4.0897765 0.27300245 -3.3387918 -2.3630471 1.5288435 -2.491942 -0.653363 0.2613019 1.7604921 1.4025495 0.9717011 -0.47926992 1.0116134 2.5692523 4.2220116 5.407967 -3.1195133 0.40790963 1.6754594 -0.9525672 0.66588014 -4.1071577 -2.847831 0.18984205 2.9226778 2.1019945 -2.3746247 2.40437 0.0797088 2.3151965 -2.2860942 4.3318653 -1.283015 4.109718 -1.7325815 -0.040515147 -4.5074496 1.7683194 0.3470518 2.1916044 3.148529	P-aminohippuric acid is an N-acylglycine that is the 4-amino derivative of hippuric acid; used as a diagnostic agent in the measurement of renal plasma flow. It has a role as a Daphnia magna metabolite. It is a conjugate acid of a p-aminohippurate.
135398736	-2.5476544 0.27735683 -6.0560784 0.09399227 -5.736915 -6.7828293 -0.53470695 1.2756658 -0.851204 6.20177 3.3445816 -4.663812 1.4366312 1.2301191 2.223991 -3.6015131 5.4233646 -2.233938 -11.847368 6.0075016 -6.430718 -5.6882405 -3.313133 -6.680723 -4.626673 -1.9152985 0.84007114 7.3261366 -6.4583893 -6.9183264 -2.8686378 -0.78585774 3.5296159 10.878108 3.9985023 4.8069057 -0.88689065 1.303828 0.48533922 2.6635334 -2.8902159 3.5982966 0.6113878 0.8381467 -5.0254855 -2.272613 8.575106 -5.2317414 -4.094832 2.8755434 7.00461 1.1540767 7.320834 4.1466165 4.542865 5.821065 -3.542611 -1.1671498 -2.6713562 -4.4585395 4.4833164 -4.486775 2.347875 5.2273607 -7.2623415 3.5825028 5.079482 3.4977796 0.8937837 3.5996568 2.2695525 5.698072 -11.108389 -1.6180723 -4.240122 -4.1181116 -11.115526 3.5272052 7.719072 8.806118 -2.9781196 -4.652711 -1.4597986 6.9753036 1.7058272 -2.807924 0.8114191 3.57378 9.5602045 -0.97476584 -5.819671 -3.0008397 -1.5264636 7.3939276 -3.6338687 4.0482144 7.895747 -2.6446185 -0.80288297 1.5671054 3.6970532 -3.4221861 -6.4252634 -0.90361154 3.777801 -2.8381126 -2.1741424 -1.9110724 -0.46274632 8.076448 -6.1516666 -1.8152544 -7.8011293 -3.1120923 1.2892234 0.07276149 3.5179822 1.5527064 0.5651757 6.6116576 1.8154802 -5.112071 -3.098202 -2.735505 3.8253775 -5.398416 12.702608 4.6215267 -0.019529179 7.945009 5.95852 -1.5033969 -8.995385 8.295587 6.2240195 -2.7336051 2.2655709 -0.49829614 7.3842473 3.857575 -5.3626804 -1.5460424 -0.40998015 2.8013818 12.589994 -6.74149 -5.8442726 9.785201 -6.925219 0.10479404 4.348921 -4.981672 -5.8592105 2.1951687 0.1290078 -0.32537323 6.426207 3.0405333 4.171739 -4.633635 -4.864575 -0.17365782 -10.424052 1.0528812 0.5789151 -7.346525 14.988825 8.212616 -6.077859 -3.9241948 1.661211 3.053661 8.023631 1.2830069 1.3526236 -4.3545194 9.285375 9.141704 -2.1108088 -1.1377296 3.622612 0.40530074 -2.4731486 -2.8141406 2.2494786 -0.6932891 -5.3760185 4.1253185 2.665391 0.471973 10.61906 2.3571262 5.800944 -0.18925789 -1.0528598 -0.010115087 4.3729634 -1.7205532 0.90916383 -0.95467746 -3.504307 -9.387021 5.946314 7.2919283 -1.5905027 1.3898457 1.2626001 -2.9524481 4.7806387 3.4675949 2.2850316 3.9044955 3.1154232 4.050888 6.107561 5.8230357 -3.6528597 3.2224784 0.6926582 1.7990212 3.6266751 -6.7403846 -4.39706 0.13362885 -10.878078 -2.812061 2.081722 -1.0432239 -1.699996 0.67936474 2.7650125 8.2062235 -0.7987859 -0.057887226 -0.5026169 2.1718779 -0.18671177 -0.47695082 -1.5376165 -2.0443172 3.9433355 -4.554483 -1.0308381 -1.4221497 -2.3411431 -1.3884456 5.905896 -2.118202 -4.6166477 0.033746436 4.7930913 6.8953614 4.1429687 3.7178428 -5.4063997 3.4553218 1.9764628 -4.7095675 2.3059676 -2.9148405 -0.8871316 -2.748565 -5.5310006 -2.0979552 -2.541478 -3.2058456 1.2577403 5.9381833 4.653342 3.5547688 -1.0921323 -1.5387436 3.708887 7.103939 7.673923 -7.661064 -0.76462674 2.3061893 -1.709154 -1.3875879 -8.905353 -2.7765613 -6.1317654 4.144577 7.3655705 -6.218946 1.7614787 1.5383878 4.4074497 1.8306948 9.207333 -5.977573 8.092232 -4.979315 0.08719531 -8.54816 -0.48891053 6.2918806 3.3593872 1.3137206	Aztreonam is a synthetic monocyclic beta-lactam antibiotic (monobactam), used primarily to treat infections caused by Gram-negative bacteria. It inhibits mucopeptide synthesis in the bacterial cell wall, thereby blocking peptidoglycan crosslinking. It has a role as a drug allergen, an EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor and an antibacterial drug. It is a beta-lactam antibiotic allergen and a monobactam.
23584314	2.5600793 4.2118726 -3.5073898 -3.436472 -4.129427 -4.7728395 -4.9005837 3.2079442 0.91149753 7.252271 5.223926 -8.4350395 -3.0069106 12.394646 5.3293853 -0.87508255 13.560912 -0.27927953 -11.510058 3.350991 -5.7648616 -12.694069 -7.283625 -3.1672955 -6.2636657 3.7708871 -2.7184162 18.130342 -0.9193993 -7.255253 1.588567 -0.49284914 1.311567 6.4050684 9.680834 1.2523171 -1.6392697 6.0282946 -5.3678503 -1.7505997 -6.580727 1.7841475 11.243414 -8.3056345 -1.6009524 -3.8050969 4.168378 -2.210887 -1.9217303 5.9583416 7.112145 -6.750543 6.8972263 3.843909 1.6620106 8.25406 -4.09806 3.9239886 -1.7376062 -1.1686068 6.0339565 -7.179783 -4.4368415 10.469944 -1.8353958 -2.8675418 3.629077 2.972685 1.8495609 -0.8171849 -4.138321 1.7397361 -7.312449 -0.8301592 3.469603 -4.8950214 -1.8326973 12.167993 8.633676 6.3964376 -1.239389 -2.6520638 -0.70996165 7.272985 2.1222782 -6.255918 3.65824 -6.032082 14.558286 -5.8461723 4.2164154 -3.1866245 -2.626794 -1.4773971 -1.7740077 5.360491 -0.09757295 1.9949855 -6.035582 -2.31272 1.9077941 -12.314581 -9.826549 -1.4816796 7.7404027 6.303101 -4.7600374 -9.080176 -2.5563877 10.579508 -7.844998 3.6979303 -0.107522674 -1.9481171 9.6061535 -5.526501 1.6783789 -1.5024811 7.068252 12.262587 3.6689122 1.9967959 -4.67475 -0.63527524 10.846726 -14.189985 11.131788 4.4263988 -4.3466506 9.307942 4.655985 -0.7578774 -12.567068 2.675666 13.167098 7.752304 3.17679 1.1720966 10.7267685 10.305921 -7.4520206 -0.20897454 -1.3545231 4.9511228 2.8934438 -9.941687 -8.043036 5.38818 -8.753665 -0.37984362 -2.168344 -5.2643223 -12.663507 3.1253994 3.465531 -2.219468 7.4378524 4.138886 6.222835 -6.4596105 -4.4831524 1.4671159 -4.2716722 -6.195248 -6.751882 -1.3319358 11.276332 4.0141697 -6.7213497 -4.0717597 2.0385406 6.307273 2.9038186 -1.7828493 -2.273737 -5.31399 -1.0487133 5.287032 -4.076924 2.3916037 -0.14433423 3.4611752 -9.524655 -3.2262013 6.6611233 0.58749044 -9.937688 4.6839895 1.7250001 2.485094 8.8167515 3.1760955 2.426534 -4.0073442 0.3006419 -1.710312 9.638596 -1.0836492 2.1249352 3.3908954 2.0015702 -3.4259098 6.3883686 9.53422 2.4632263 2.726264 4.843381 -1.6699675 3.3734765 6.585802 -2.5823183 5.094017 -2.4059649 -9.378698 7.334887 0.013686687 -0.47350916 -1.4786308 1.2251453 1.5622275 7.6781616 -7.170347 -7.7553673 0.32199717 -3.3826356 -5.6151357 0.34772098 -0.5618777 3.4577665 2.0297384 1.6776229 3.4629502 5.6914554 -5.0209613 1.354389 2.1739244 2.7366037 0.92077595 -2.546594 -9.279174 -2.5043666 -3.2019093 -8.7895975 4.2713213 -5.5433125 -4.0091276 1.8455667 5.5200415 -5.5398374 -4.333684 3.445148 3.6756346 1.3357356 2.5632107 -2.2125993 7.0881767 7.836586 -5.947491 2.8428457 -4.354213 -7.9565506 -2.1316292 -5.354776 0.96179366 -7.7807155 -4.0462227 1.4426181 -0.664844 4.712531 -2.8039556 0.73375213 -4.017815 -1.6103355 14.803328 11.027965 -3.650494 -1.8666413 5.5175147 -4.293779 -6.0655875 -15.445611 -5.495957 -3.8578415 3.1146123 1.7347772 -8.845186 -9.921577 -1.6755553 12.540612 4.144296 4.823522 -1.0648279 15.929499 1.2768972 -2.9338086 -14.663578 5.6057806 -1.7357498 5.240849 9.456413	Callophycoic acid D is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). An isomer of callophycoic acid C, it is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid, an organobromine compound and a tertiary alcohol.
15934091	-2.0210178 8.480376 0.27724576 -4.5171576 0.4773468 -18.704863 -5.7459 5.2715154 3.7443979 3.0172029 5.8481073 -10.888551 -3.0886595 11.444231 7.6471486 -3.071917 7.852399 -1.883822 -22.798721 9.696922 -6.7645655 -12.619368 -4.6107454 -10.449114 -2.4059105 0.5069144 0.06147223 10.540366 -3.3776476 -7.3639135 -0.8387448 -0.93942773 5.837318 7.3068266 8.286706 4.7690015 -1.2843552 8.526031 2.2524884 0.768827 -7.429864 4.892415 -0.6737281 -6.9100366 -0.6166569 -2.3498936 7.3425336 -0.88169956 -0.3453243 15.151569 11.099982 0.074460804 6.9120526 5.739634 5.0240407 1.6488951 -6.881575 -2.8140879 -5.059518 -1.0226805 -0.729948 -5.814271 -2.4786372 3.9575427 -4.5718975 1.677064 2.844347 3.570683 -0.26522687 2.0117607 3.8616831 2.4146936 -5.168281 4.2321324 -2.74609 -7.3105383 -15.094224 15.364694 7.0704327 9.480622 -2.2539723 -9.150727 -1.7472222 1.8246888 3.3068507 -1.8217897 2.7305672 0.6847028 12.681605 -7.218696 -2.3253002 -7.6945057 -0.56437975 2.7884989 1.6529382 -1.93372 6.238822 -0.0624381 -4.842927 -1.1897765 1.4620655 -7.7078547 -13.363145 -3.1924717 7.921408 2.9604404 -0.72642684 -6.016037 2.9209294 2.1071365 -6.760405 -0.060675964 -2.997616 -2.0066922 13.083186 -7.911846 0.47371322 1.5822649 7.0887847 11.163475 8.44738 -0.12373927 -10.38619 -5.2812657 10.302641 -16.046942 12.532815 10.914603 -8.176798 5.5745373 4.5124955 2.754562 -11.619306 7.638302 20.309177 8.268544 0.20527114 -5.1324224 10.7034 13.590153 -6.107355 -1.9828432 -1.119178 7.7231703 21.133904 -11.923566 -4.749483 7.281436 -11.2486 2.2302618 14.341886 -2.4647045 -18.248394 3.1239192 -4.2559447 5.470894 14.41642 5.92721 10.072319 -11.13956 -12.1076975 1.2414913 -5.6644516 -5.1485815 10.893476 -5.193848 24.827673 8.34045 -7.818696 -3.5401487 3.7103415 6.3499174 10.883371 -2.7788477 0.7274085 -0.9971669 11.365686 6.292184 -6.47641 2.2583134 2.345501 -1.7650365 -15.189986 -2.7324445 5.2585893 -1.9662213 -5.6505995 0.14933528 -0.7024509 0.80123156 10.547832 1.6459682 2.84175 3.060659 -7.157249 0.381172 7.01734 0.8071419 -1.4246958 -1.6518099 -1.8860419 -10.240146 3.6550891 9.4009695 0.9290788 -0.30525976 -1.663819 -1.2032154 5.5613065 6.7019043 -0.9580138 5.6117477 -1.8141315 -2.3137894 4.524264 5.0952196 -4.079129 1.9545583 2.609796 -6.4533925 0.37315315 -7.4675355 -8.659039 2.052433 -9.415031 -3.8552933 3.7875655 -0.19442454 3.0508442 -3.8509712 4.4615564 10.674061 3.1495602 -3.365168 -6.05714 0.21655478 4.5162144 0.8990092 -6.074914 -5.571213 -0.63194484 -7.0550733 -6.772496 0.7109621 4.999696 -3.6673634 4.7497563 -3.151495 -5.5237117 0.71907663 5.077325 7.5473375 -0.6518092 1.0430675 -1.3918589 3.2068846 4.603218 -12.200766 -1.4863534 -6.6617618 -3.6191719 -9.22813 -3.873902 4.498575 -7.468488 -1.7838097 1.1486863 1.6118038 3.394128 3.9054956 2.9775567 -1.355463 2.0351152 12.071071 17.162416 4.919469 2.1388931 0.509257 3.617183 1.2083821 -8.991883 -8.896287 -3.5305803 6.439077 8.461844 -8.319284 2.1458156 -3.7451067 13.68888 3.1354647 4.456702 -1.4024488 16.117052 -2.6168537 4.4400487 -11.5744505 2.7869372 -4.203469 6.217733 8.187287	Malonylgenistin is a glycosyloxyisoflavone that is genistin in which the hydroxy hydrogen at position 6'' has been replaced by a malonyl group. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a hydroxyisoflavone, a malonate ester, a monosaccharide derivative and a beta-D-glucoside. It derives from a genistein 7-O-beta-D-glucoside.
52921591	-5.3968983 7.402232 3.8980067 -1.4590005 0.32434097 -24.387484 3.4816496 -1.2284753 14.452193 6.2215834 -0.042749137 -5.6891637 -11.747253 6.6155424 6.2218456 -2.7562392 7.0924983 -12.129646 -29.00367 13.589234 -7.570567 -20.66683 -14.193692 -6.034282 -10.062442 2.4614615 3.9835913 8.004375 2.1374452 -8.688743 3.6626873 -3.0265799 3.4932566 11.294531 20.421425 1.1055765 -6.800838 12.812895 3.3255732 0.7939035 -12.676658 6.104677 -2.1208408 0.9079571 -4.197803 -0.8803303 -1.199969 8.984861 -1.2842925 26.617256 9.422595 -4.0389004 13.331492 2.429283 20.030958 0.1454147 -4.908392 13.520392 -4.4579296 -2.876123 6.4846597 -8.686964 2.644004 6.6177115 -8.936908 1.1865844 6.9179144 5.279814 -0.61564106 -9.0155525 1.2154992 5.564328 -15.894301 4.7530913 -0.8347261 -8.804014 -22.733616 12.886603 0.30778202 3.4270492 -14.337151 -9.153931 -7.650529 4.5767646 7.8818054 -4.2330027 10.703965 2.6265607 10.71581 -3.5918012 -2.672823 0.67611724 -0.36493334 6.4138246 -3.4249985 -4.775187 11.200069 3.4075305 0.5077526 -5.072642 12.844191 -1.9011348 -17.353882 -0.9662894 11.466361 4.4481616 -3.4468899 0.9185797 1.6279923 7.711926 -10.581786 7.364082 3.345773 -1.9489641 17.867601 -12.524197 -4.164613 8.040489 12.364872 10.3040285 10.655379 4.3380466 -12.723385 -4.964511 9.517362 -23.883204 21.934328 10.553905 -15.775523 10.883792 0.37740508 6.712727 -17.958855 22.457989 25.911367 4.7609196 5.1616096 -4.747712 21.864185 17.75961 -9.564469 -1.0528808 3.7143002 6.2699833 26.919918 -10.66955 -9.4417925 20.872515 -16.356115 1.7670325 9.496531 5.2195272 -12.777259 6.351548 0.89680076 5.029031 23.251648 12.125944 25.410208 -6.3077497 -24.037815 1.3063923 -11.773841 -1.0576859 7.2412267 -3.5501828 33.76268 10.991887 -15.655372 -0.102524005 10.421558 14.982522 10.26563 -1.2024546 -4.320838 -0.43570024 17.47503 17.808598 -4.670544 -3.6499183 -12.97526 2.3961287 -12.507854 0.9208923 0.8435044 -4.576122 1.941774 -8.969343 4.818256 -0.50586605 9.0394125 6.6396656 4.0660396 7.8433256 1.6517998 8.109597 2.9276946 1.5430639 3.260955 3.0909212 0.27040303 -2.4929245 6.7000422 17.402687 5.560374 -0.9004793 -1.4983773 1.1405053 -0.2001329 9.164181 2.4871461 -3.5003595 -8.449371 -4.4799194 -6.0786633 11.069074 -2.9474175 0.0034445673 5.663075 -6.375311 -2.185196 0.6481504 -2.2257564 12.1686535 -5.73364 -11.199427 -11.819959 5.029304 4.4408646 7.15256 -0.6331776 3.0795634 2.018365 1.2292013 -2.7995813 2.1580074 11.759024 -1.4697335 -17.66636 -8.099507 -3.3520598 -0.23673967 -0.8618948 -4.0960603 10.053236 2.7609985 2.8605733 -8.469519 -3.9249692 -3.3179789 5.174809 4.45755 -7.78118 8.067672 6.9196105 9.847475 0.9728512 -17.465977 -7.014036 5.077159 -8.409211 -7.892105 2.06384 -2.2695663 2.1843991 -4.0426927 8.375141 8.035786 13.980392 -3.3528621 1.4689889 -0.5200945 2.4779596 2.153599 18.186203 16.177216 -3.0475502 -7.9820213 9.364215 8.84831 -1.665309 -2.3685665 4.3408413 1.5420163 12.079101 -11.408525 -7.092518 -4.286288 15.41053 4.27284 8.000144 -8.870533 21.791096 -3.1583505 4.429493 -20.462107 -3.6375332 -4.468089 10.540484 4.9991612	Beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is an amino trisaccharide comprising an acetamido-beta-D-galactose and an alpha-L-fucose attached to an acetamidoglucose by 1->4 and 1->3 linkages, respectively. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
134601	-1.5525007 4.8014526 -0.4005925 -5.945507 0.0076347776 -8.643375 -3.258942 1.885473 -4.4239683 1.223879 4.3320026 -5.7394385 0.79101264 1.0799633 0.020030163 -3.1353467 0.56957674 -0.33295193 -8.013556 5.313916 -5.135013 -3.1663988 -0.841604 -5.615786 -1.5536216 -0.6973724 1.3319463 4.215866 -2.6509311 -5.7520533 -0.6313753 -2.9288125 0.892189 3.7752743 0.83358353 4.04044 0.08311131 3.8436213 1.4488468 5.3917294 -2.9459102 2.29186 0.18673757 -1.8420297 -6.535827 -2.6123226 2.0148425 -0.09011859 -1.9818853 4.5849404 5.8944507 1.8349751 0.5964452 3.3596091 1.302422 -0.8092533 1.4734435 -2.077209 -2.6346102 -1.5224744 -1.3795154 -2.577107 3.6004376 4.517109 -4.1723614 3.9550605 1.7438095 1.4878283 0.362875 2.4733744 -0.19981958 4.921668 -4.944956 1.2643306 -2.9470026 -0.7103405 -4.0387263 2.5340228 1.0211709 7.054857 -4.342135 -4.046453 -0.75548 3.3328717 2.4188066 -3.287126 0.59434485 0.98521924 5.197562 0.07353756 -1.2376567 -1.6324761 -0.85267526 3.8452258 -0.10526554 1.3525913 0.29268214 -0.71675014 -4.968385 -0.2386891 0.7825447 -0.14719975 -3.6445248 -4.8008356 0.7877763 -1.2084237 -0.67702883 -3.2732403 -0.28285646 3.3039505 -3.1846955 -5.023987 -6.412581 0.12205149 2.546833 -2.2393503 4.0316076 3.5532994 1.3196138 3.2331617 1.3589777 -0.63195676 -5.1178923 -1.1594394 5.4448104 -6.3062973 6.4035726 7.0239553 0.5292548 0.2648972 7.987551 1.1553881 -6.142917 5.1887145 4.9588375 0.099770986 -3.186619 -2.3665535 6.966395 1.020181 -1.7500294 -0.9180527 0.027403474 4.175844 10.2033415 -8.5609 -1.4149159 3.2314703 -5.180547 1.7772782 5.918057 -3.0100935 -7.804659 2.782262 -1.4824818 1.543958 5.015228 2.6743844 4.9213 -5.106639 -6.726429 -0.116216876 -2.6537654 -4.7751617 2.8838685 -5.531085 12.079546 3.8913214 -4.016007 -0.48379803 -0.8034502 2.6966553 4.0713363 1.4476548 1.4003332 -3.370406 9.905884 4.6216936 -8.212833 -7.915176 7.3126163 -1.5381056 -5.359457 1.4098678 5.416338 2.5275645 -6.2761617 2.1285906 1.9133613 3.1577628 7.3493075 2.9584374 1.9312642 -5.2014823 -3.6165535 -0.0409559 4.127723 1.9281577 1.1635238 -1.7369852 -3.9740174 -5.5899534 1.5965135 3.9518971 0.23497169 -0.80950606 3.9902568 1.6100502 5.8876295 4.545485 0.86126006 3.0788329 1.0335457 -0.47172713 3.3393297 2.0819724 -6.366533 1.057491 3.1639786 -0.6767639 0.8775259 -0.67305493 -4.529893 1.7793586 -9.060567 1.4015037 1.0540491 1.5838828 -4.3416047 1.6440443 1.9646742 6.181143 -3.591889 -3.2248614 0.60702336 2.089476 1.1947044 -0.39208645 -1.0278838 -0.21034928 2.1345868 -0.6807824 -1.2656082 -0.8234185 0.5082967 -4.59382 -0.034379065 -1.2657733 -5.385301 1.5913117 4.0997453 4.505131 0.09205885 0.3509514 -3.2258065 1.1140053 5.564184 -3.9823399 1.6800139 -2.3043225 -0.25650278 -4.937076 -2.783916 0.8452527 -0.65591145 -0.18192899 0.7206087 2.227823 3.425504 -0.26519513 -1.2250264 -0.7469841 3.4944255 6.043383 7.877254 -3.3140063 0.306731 2.0789266 -1.7671058 -1.4446123 -7.2296395 -2.9771276 -2.9959886 5.0689917 5.5546994 -1.048697 4.424219 0.24336423 3.8178225 -2.6480765 7.6385674 -0.43568745 5.5852885 -3.968008 -0.48992598 -5.888133 0.95030683 0.22293213 2.721667 4.78182	Aspartame is a dipeptide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of methyl L-phenylalaninate. Commonly used as an artificial sweetener. It has a role as a sweetening agent, a nutraceutical, a micronutrient, a xenobiotic, an environmental contaminant, an apoptosis inhibitor and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is a dipeptide, a carboxylic acid and a methyl ester. It derives from a L-aspartic acid and a methyl L-phenylalaninate.
176480	-1.9545406 5.338376 -2.2956762 -0.0776705 1.2196319 -4.5073476 -3.7172904 4.0609217 1.9968401 0.7981901 2.4336896 -5.2216783 0.8852235 7.5502024 2.6451108 -0.18028547 0.34674245 1.8860753 -7.6616735 3.1889267 -5.267947 -0.75069577 -3.1783984 -2.773131 -2.415595 -0.9682942 -1.3983475 3.6742697 -0.86962974 -3.3480914 0.22697249 -0.29863083 2.9438148 2.2475119 3.088553 2.0371394 2.8933258 1.103804 1.6143703 -1.4134337 0.9762698 0.2505114 -0.4725805 -2.1382916 -2.876411 -1.257802 3.7628458 -0.71520567 0.7761506 0.19648556 3.7864065 -1.3077322 1.7055418 3.152553 -0.23424175 -3.1657112 -0.43491015 -4.23278 -3.637421 -1.6436188 -2.326701 0.20120943 1.9388081 0.8356092 -3.0723724 0.45810178 -1.9838802 2.2467175 -0.13795519 1.2875705 -0.30545074 1.3141905 -2.405264 -2.4900534 -2.2033303 0.92978036 -3.6063964 3.603647 3.6848836 4.5144167 0.59039366 -2.2383995 3.461551 3.2237713 -2.8033836 0.69449824 3.146942 0.101906 2.6034067 -4.1550603 -2.6167104 -2.640851 0.7794201 -0.35854346 -1.3296136 1.4668871 -0.41973072 -0.5520276 -2.5255806 -0.91451955 -2.978172 -1.2784423 -3.85369 -0.766382 4.655737 -1.8658692 3.4445417 -1.179994 -1.0929248 3.7486622 -1.0747119 -2.8454595 -1.8623016 -2.3877785 4.856965 -2.0750163 3.1283922 0.73953533 4.315173 4.163689 2.6722102 -1.2347544 -7.2852454 -1.2392931 4.358121 -1.6154716 7.169201 1.5225571 2.1002808 3.5407338 3.7292588 0.43362606 -6.2018533 2.3035762 8.034931 1.2367728 1.3970675 -3.2085505 4.3937693 7.6397953 0.9233218 -1.3624899 1.9011855 5.2455873 5.694745 -1.671885 -1.2900902 4.047031 -5.5421257 0.56856066 4.3900456 0.9393511 -10.33877 -0.37654495 -1.0271637 -2.278943 4.9966593 0.84757125 1.636894 -5.584929 0.69254637 0.57270586 -6.440005 -1.8346046 2.1800632 -7.0702114 7.09605 1.560314 -0.43555325 -0.7567019 -1.595719 -3.8959186 5.1140146 -3.3058803 3.45621 -1.9850008 -0.019197077 -1.7592239 1.6263367 2.4375405 3.0711932 -1.9794393 0.5532814 -2.0264366 5.643599 -3.7649395 -3.4817264 2.4113648 -1.2053506 -2.875956 9.249027 0.21169607 -0.9129365 -2.079695 -3.609152 -0.28556213 -0.1725749 -3.5374048 -1.4544002 -2.1973116 3.6596036 -5.3662186 2.8978648 2.247629 0.13711499 4.3516927 2.0032701 -3.4079614 5.192511 3.4323118 1.5840472 5.6906834 3.4523475 5.4294853 4.733669 2.8042662 0.73101 3.8820105 -2.4475102 -1.0457484 1.125859 -10.341009 -3.3475792 -2.4045851 -4.6253724 -1.5348519 2.7774146 -4.9716115 2.441481 -4.627154 -2.1732593 4.316549 0.78282964 -0.8120853 -0.7403834 -0.35120276 0.10811293 1.1292859 2.8002253 -0.08047959 1.9238305 -6.580744 -5.1356573 -0.56615525 1.1748018 -1.2983918 3.2463057 0.09688525 -1.7056416 0.0489491 4.4555244 2.1302543 3.3398392 0.43412206 -2.8560977 1.7478083 1.0462118 -5.925512 -0.5085298 -2.570115 -1.43062 -1.8224628 -4.049771 3.327413 -4.417078 0.32558846 -0.83307874 0.3172616 0.10267067 1.3533576 1.431488 1.428138 0.6585308 3.5728664 6.125767 -2.5897267 3.8072913 0.60489863 -1.2690215 -2.0042365 -1.3105291 -3.117727 -2.4304287 2.6831117 2.366395 -3.460242 -0.53192055 -1.1273156 1.1891629 -2.5017679 1.2892838 0.3617959 3.4255319 -3.2199109 0.42346632 -1.2013911 -0.3825308 0.68989307 0.4848659 0.40230024	N(2),3-ethenoguanine is a nucleobase analogue obtained by addition of an etheno group across positions N2 and 3 of guanine. It is an imidazopurine and a nucleobase analogue. It derives from a guanine.
442195	-0.5004206 5.0758505 -2.1444707 0.38413274 -1.9880637 -6.146635 -11.254107 -3.2897468 -3.164852 3.630971 10.858027 -12.459201 0.08463839 18.704477 6.3211193 4.4359694 9.08327 2.786352 -11.826001 11.3251705 -5.843896 -1.611791 -2.4081426 -10.051213 -3.053089 4.5584726 -2.9708424 17.266968 -2.111734 -0.6238036 5.6888747 -2.7958813 4.4612703 8.708615 4.507928 0.7304735 -1.3021806 4.383109 -1.7071096 -4.141865 -4.5815315 1.9414867 0.4424855 -6.1596084 6.0437164 -10.141782 6.8787165 -8.218599 4.8808126 6.144042 5.0722775 -6.6185093 4.6024027 2.489942 0.3405375 3.4492962 -5.012602 -0.0042454004 -6.3130164 -2.5482652 -5.5037923 -2.8097181 -6.814055 11.062534 2.624502 -8.408 0.7272294 2.4171915 1.1239977 0.31486446 0.24250618 2.2673168 -1.0253134 -1.518891 2.5887897 -5.865414 -9.969003 16.156233 12.429497 8.734612 -1.5205963 -6.066072 -0.9854911 5.984364 4.288864 -6.2655454 -0.8012285 -7.780839 20.049915 -9.019624 0.15450938 -3.4294548 -0.7686084 -0.85097957 -0.32894176 7.0896854 -2.2498066 0.9577668 -1.1973197 -2.2884307 1.7948419 -12.3411255 -11.203372 -2.6271362 8.098415 4.688655 -1.81775 -11.192868 -0.7407474 9.117593 -4.4723663 -3.9505713 -3.9312663 -1.1925378 14.226381 -7.4182158 1.1983596 2.316493 6.5750847 6.4007893 5.9950886 2.409815 -6.425869 0.31737876 13.467059 -16.479118 13.572266 7.5537457 -5.1896825 8.143414 5.0664115 -0.009285531 -15.58526 5.133104 15.059444 7.9157534 4.984812 1.4922729 6.5391297 10.591272 -7.6313624 -2.8168104 -0.5697613 5.5597973 8.142152 -6.33678 -4.2264266 4.2293105 -6.4637895 5.7027054 3.6019285 -1.0564171 -16.485615 0.61762357 -2.681368 2.7110431 10.9218645 0.6176333 6.293661 -9.338759 -11.740336 0.0697597 -9.853978 -4.4364376 5.2138267 -6.5690527 11.343426 9.037832 -5.132241 -3.879915 -1.5659457 3.2953217 5.5290613 -2.568755 1.8622556 -2.176919 0.48084876 10.688849 -6.730474 3.5923934 4.061579 1.9200337 -7.593503 -3.2930725 9.922812 -7.619711 -3.8801582 2.982344 0.7618423 5.330817 4.2363043 -0.9886894 4.117889 -1.6163621 -6.429129 2.165292 3.0244007 -4.521648 1.7025568 1.8361437 10.0798645 -4.7134776 6.610608 3.9833043 3.7152462 2.2690687 -2.264548 -0.9863575 -0.32987782 6.007382 -0.23161301 3.1422248 1.7547705 -3.1189444 7.2784543 2.449251 1.1879795 -0.20751587 -4.003647 -2.4386466 10.443227 -11.455198 -6.539072 -1.3930292 -8.572263 -6.8953233 3.9251153 -4.2854447 -1.9387308 -4.0798993 4.532111 6.0645843 2.7167387 -3.595736 -0.16440183 3.5241559 0.3700725 3.5034416 -2.1207304 -2.2151845 -1.0886049 -10.382366 -5.7680464 1.050419 -2.1116283 -2.83581 5.038122 0.96884346 -2.8718147 -0.23486716 4.048914 8.409951 6.888949 2.059806 -3.914458 0.94490767 4.786639 -11.2155 -0.51566535 -5.1912313 -5.9770875 -5.2678857 -7.934748 2.5140033 -12.785881 -2.3562388 -4.284662 -0.62673795 3.858928 6.134095 0.29198164 -7.1891007 -1.3137152 10.078817 13.028429 -7.7496367 3.040949 1.5731575 -1.5925913 -5.688217 -15.950019 -8.016195 -11.087143 6.6488175 9.073464 -9.267055 1.973647 -2.2756183 9.537764 -0.16400105 -0.8736205 -2.2923322 15.321853 -4.1514196 2.9246745 -8.551282 1.3922489 -6.4772143 1.7241453 9.378436	Cephaeline is a pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions. It derives from a hydride of an emetan.
146155	-2.3776226 2.4554656 0.46490544 -0.82949674 -0.949999 -10.332819 1.7148311 -0.3141584 5.109296 2.3361819 -0.5662054 -2.2805715 -3.7218862 0.22564352 1.1948905 -0.5468787 2.2605379 -4.371778 -9.093149 4.783461 -2.9252584 -7.930108 -4.832969 -3.2413437 -2.548698 1.0081393 2.145167 2.482699 0.24679345 -2.9755614 0.63885313 -0.651504 2.2839718 5.1087556 6.4117665 2.1125803 -2.220229 4.0161304 2.4591107 1.8355976 -4.607301 3.1872046 -0.37875524 0.25643218 -2.125883 -0.035236686 -0.23343456 2.895427 -1.7984198 9.197744 3.6232224 -0.90343165 4.4136453 1.8716444 7.268482 0.69365644 -1.8194307 4.9998374 -0.99136394 -1.2720942 3.2716942 -3.2362752 1.7527715 2.2858481 -4.8927083 1.6708573 3.2687795 2.4773219 -0.25345188 -2.4700015 1.6254267 2.5914705 -6.685276 0.44624305 -0.8783436 -4.186966 -8.665931 3.980253 1.017967 1.9455285 -5.4748144 -4.9883943 -3.1993186 2.5814698 3.3577304 -2.6029317 2.6174974 1.6319855 3.4803784 -0.55062133 -1.1159899 -0.07161147 -0.78155446 4.329516 -1.5470285 -1.1656543 4.3902397 0.81767106 -0.66694814 -2.412852 4.323556 -1.3351434 -6.6644406 -0.6761892 4.1328716 0.9003339 -2.8509223 0.117577 0.2243011 2.6601412 -4.1547904 1.759313 0.547304 -0.63528186 5.5684323 -5.1671114 -0.62229985 4.384819 4.374958 4.3315663 3.1896381 0.94338083 -3.9579227 -3.065814 3.7128937 -7.2074013 8.461024 4.7553067 -6.2470164 4.1375055 0.4093885 3.5126026 -6.98525 7.9156933 9.887575 1.2576264 1.5312948 -1.269098 10.135701 6.156545 -2.4474149 -0.980298 1.4815123 2.8984709 9.882553 -5.5050864 -3.7432888 7.1398735 -5.2886395 0.4631871 3.1179466 0.93510336 -4.484853 2.0760944 1.4012789 1.4283803 9.129486 3.32024 8.985245 -2.8502524 -9.901934 0.43269488 -4.2115884 -0.7806566 1.9817785 -2.3478427 12.97365 4.6134486 -6.606185 -0.6005006 3.6666155 5.235602 4.461557 0.50926656 -1.3461667 -0.13289528 7.712987 7.5175138 -2.5737183 -0.95518553 -3.54008 0.053803824 -6.1750183 0.48411876 0.6656593 -1.023737 -0.089932516 -3.2723162 1.6032145 -0.06410558 5.0343857 2.2918901 2.6592462 2.3652155 0.02671571 2.775073 2.6525738 1.4137664 1.1466105 0.22655681 -1.2877061 -0.9189662 2.2590284 6.566825 0.844642 0.04571079 1.4038386 0.8718879 0.959401 3.2817373 1.0804346 -0.48095533 -2.3786461 -0.7240568 -0.1830734 4.051793 -2.290425 -1.0292192 2.6278353 -1.7468545 -0.6879676 0.52100384 -2.7573144 4.816965 -2.3658376 -3.9380038 -3.723291 2.6731045 0.5193887 2.4772203 -0.07447548 1.8012922 -0.5143914 0.6722535 -0.8163065 1.4030792 3.3174293 -0.50906014 -5.8334947 -2.779092 -1.4910318 -0.07484445 -1.6293356 -0.6035706 2.7109022 -0.31929937 1.5041195 -2.3217633 -2.3004677 -1.6647536 3.0228808 1.7368284 -3.319714 3.3938255 2.1032708 3.7517087 1.4577129 -6.1333675 -1.5878634 1.8078115 -2.5603452 -2.9815478 0.4123441 -0.0580316 -0.3027209 -0.9217458 3.4880035 2.7494226 5.3024726 -1.3074027 0.08986823 0.36501983 1.8940825 2.1511035 5.9906764 5.636098 -1.6100886 -2.6645384 2.5042028 3.2783513 -1.628865 -0.18689471 2.9374087 0.036686897 4.047905 -4.3692164 -2.1607513 -0.9007964 5.366065 1.7599571 4.7394385 -4.856973 7.8497815 -1.6843573 0.21687563 -8.583131 -1.0388255 -2.2831295 4.836892 2.0635219	N-acetyl-alpha-L-talosaminuronic acid is a carbohydrate acid derivative that is alpha-L-talosaminuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. It is a carbohydrate acid derivative, an amino monosaccharide and a hexuronic acid derivative.
53355576	6.404174 5.54727 0.30439714 -4.8840923 -6.521652 -11.439518 -8.703032 -0.6129272 6.8984504 7.864749 7.1629915 -3.0418985 -1.2578504 8.212772 3.0249383 -1.7105209 11.625258 -2.490836 -16.294521 5.59889 -3.0134437 -14.745789 -11.789082 -1.3038465 -10.862402 -2.5805278 -0.019653328 17.043272 0.41459382 -8.863434 4.2387767 -1.9073381 -3.0433068 7.635864 15.323443 -3.2420335 -1.2746489 9.450353 -0.12779756 -3.4883032 -6.2148085 8.687059 10.992054 -6.035453 -2.3022153 -8.330526 0.071228445 0.55508286 -0.35762307 9.547932 12.002737 -7.9538007 7.8245697 0.078155175 8.225081 5.779978 -4.863834 4.9464693 -4.2543197 -0.27435514 6.9796085 -8.846154 -3.0142446 18.811401 -6.721862 0.8808921 6.553393 3.925103 6.8597584 -3.2491338 -6.7413034 4.9369044 -12.512675 2.0561862 1.3219035 -2.4933505 -12.049008 14.241002 2.2225578 9.807213 -9.659432 0.15686776 0.28833178 10.820933 1.5228572 -10.357611 6.062477 -3.8777213 16.655815 -5.962658 1.8642608 0.37363303 -3.584272 3.545261 -6.659852 2.2643566 4.2229238 2.8636749 -2.0300379 -6.0976815 3.7517755 -9.294682 -10.047765 -0.58637977 7.548981 5.7536187 -3.930382 -14.687883 -6.2226324 11.1614895 -5.6474624 1.4280952 1.393527 -0.91987705 12.441609 -6.8082294 -0.95218086 3.2449222 10.238806 8.024383 2.3050227 2.7173934 -3.631873 -2.118894 8.876347 -20.711325 18.724337 7.4000206 -3.1986995 10.682737 4.9807 4.733512 -14.205199 12.598715 16.245937 4.914109 3.1697087 4.702857 12.643258 12.192184 -2.987975 -0.94908667 -2.8897228 2.7571113 7.3344097 -11.657386 -6.607482 8.830324 -8.91895 -2.5499263 -2.429895 1.6151048 -10.229177 3.9147913 5.1086965 -0.5656049 8.439659 8.382656 13.003841 -6.8867483 -15.105058 1.5155398 -4.508244 -7.757781 -8.415359 -2.6233482 20.505287 10.594104 -16.64361 -1.1512122 5.0895576 11.929558 1.0048449 6.4825845 -6.6657186 -4.8009753 3.4594488 11.513054 -4.442433 -1.5145029 -3.260677 5.066252 -11.854783 0.62999207 2.0106735 0.010709241 -7.956572 2.1087668 2.733315 3.2725294 8.522924 6.935189 1.4293344 -2.3535442 7.213866 -2.8563163 9.674242 0.91450596 3.0201628 7.9723105 -0.50162756 0.6223995 2.3112006 13.755928 3.6441069 2.455329 8.832858 1.6594845 4.5720572 8.40568 0.26277414 -5.97078 -5.6346884 -10.206301 -1.3356162 7.4000854 -0.21120805 -3.1672049 2.945379 3.0118978 2.6552496 -5.2192764 -5.661596 3.5218601 -4.233534 -6.8622465 -7.295284 4.0580087 2.7711098 8.360121 5.215549 3.847135 2.6496382 -2.1180613 1.794393 5.5555735 6.5007787 0.4494061 -9.115812 -9.12561 -4.779006 2.2655263 -6.6001644 2.2876174 -2.593948 -4.8997517 -0.8614673 0.96234846 -8.521699 -10.2857685 3.661942 1.1224184 -3.577796 0.86121714 2.2308466 8.423181 1.6618205 -7.5437946 0.7463683 3.9465322 -7.196514 0.14617908 -2.5771306 -1.644772 -3.5561905 -3.831558 -2.5904143 -0.43392694 6.3665833 -1.3785009 -0.31429493 -6.2526283 0.03001289 7.635276 12.40027 -0.43287852 -0.94008136 -1.708698 -2.8717504 -1.3291614 -10.738508 -4.355002 -1.1209925 5.9556212 1.5872976 -7.0642805 -8.648111 -5.7397532 8.761222 4.506323 7.703871 -1.3482804 19.026493 -0.15553279 -3.24599 -19.528624 1.6500924 -4.4182935 1.7452773 8.823311	Ajubractin B is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
129320463	1.04433 4.9447446 2.8288887 -4.2265124 -2.054277 -5.8967295 -2.384526 1.3012179 -2.3241432 2.2111363 6.055221 -3.0402775 -0.025077678 -1.0984151 -1.0723617 -1.2447348 -2.6972084 1.242199 -5.0370517 1.8926462 -5.395895 -2.9960778 -3.4854705 -4.199984 -1.9925838 2.7191455 1.6860939 2.7552948 -0.54598874 -3.535369 -0.17701858 -5.0303326 -1.9300741 2.35105 5.2041183 1.9416528 -0.73944485 2.7778027 1.0480901 2.316977 -1.6313627 -4.871687 -1.1562601 -1.0970021 -2.8422892 1.843226 0.27767813 1.6774611 -2.9565604 3.3479786 6.2765102 0.60437185 3.0366309 1.6970466 2.1777742 -1.7545415 1.798016 0.048326597 -1.4544127 -1.0862277 0.070447475 -2.4929037 1.2920176 3.5501566 -1.2947263 1.9650767 2.6093807 -0.9571875 2.335735 -1.899395 1.0889792 2.7240505 -2.3708527 -0.6776849 -3.3784275 0.77753085 -4.1458807 2.2832778 -0.18278775 3.4184005 -2.7396715 -2.0665236 0.44111264 3.170532 1.725778 -2.3755198 1.9258631 3.4922924 3.171905 1.0782857 0.44183815 -0.22322518 -0.03979264 -0.46871352 -2.772046 2.1545632 0.46054184 -0.15754826 -1.0501362 -0.23815773 3.0871263 0.5446044 -2.3658178 -2.9021769 -1.9259001 -0.9674638 -0.5056032 0.010934152 0.097511396 1.9237819 -2.570794 -2.6236942 -3.6968024 0.09996461 2.8537536 0.025267452 -2.4973426 0.81303346 3.7854738 2.0767293 5.2317595 -0.31655693 -3.4840858 -0.87441516 1.7071811 -6.0550623 5.035217 6.7164803 -0.5865902 0.36502984 3.7846346 -0.9033884 -2.7175634 1.8100365 2.9889817 0.1738253 0.70806736 -1.3669091 7.13971 -0.6292064 -0.9593685 0.025279775 3.211651 4.6666956 6.312995 -5.422734 0.34704164 4.8091273 -1.7157094 0.6087458 0.61799884 1.6851015 -5.404698 -0.53175354 1.1193032 0.679805 3.1911066 4.227288 4.1814346 -0.34621435 -3.8293216 2.3575144 -0.75221866 -3.4647598 2.189902 -3.5964122 4.22631 1.40626 -3.7008817 4.338563 0.6610038 4.1826973 0.054786384 -1.7562096 0.10792033 -0.40710342 6.997623 2.2831678 -1.7842509 -5.4434786 2.0366678 1.0543224 -3.6260905 0.36798066 1.8652586 0.12283215 -1.975982 0.57600904 2.5969524 3.1493943 3.9108295 7.4391317 -0.09825714 -1.6328735 -2.6296926 1.9268761 1.4363899 1.9463416 2.282428 0.4849562 -2.198009 0.94433177 1.4662819 2.0110316 1.4876596 -0.8524999 0.7257671 -1.328088 1.1986513 1.83393 -0.99492747 -0.25678724 0.26115122 -1.2960063 0.52356315 0.30167058 -2.0949376 -0.771215 3.6599853 -0.040192086 0.683007 2.4503675 -0.52092654 2.2120354 -6.5398035 -0.30338493 -2.3492239 -0.099114865 -3.130548 3.6952798 0.40013805 3.4865568 -1.0723785 -1.8308281 3.73498 -2.210596 3.521241 -0.44065827 -2.111489 -0.34902227 1.7582855 -0.6542366 -0.044877812 -2.4963229 2.3987837 -0.86332923 -2.8815663 0.97827137 -3.737619 3.4134564 2.9443758 1.8381801 0.8269036 1.881408 1.5694749 -1.4324903 2.8455448 -5.33146 0.4304052 0.106699765 1.8562604 -1.5334468 1.5943648 -1.7554064 2.2799475 1.350236 3.1535242 0.05699509 5.2838335 -1.4209003 -2.083178 1.1348839 0.907035 1.7313294 4.9387417 2.8982081 1.758317 -0.72858965 -0.45180842 -1.9066315 -1.0986016 0.29984042 -3.3501446 0.0820846 6.1016674 0.8141388 -1.4864469 -0.092028864 3.2001579 1.3929046 5.381734 1.4731042 3.3532884 -3.4139738 1.0499074 -3.3625612 -1.5772419 -0.2135886 3.099152 0.8837653	Rhizobitoxine is if you can find information about the stereoconfiguration of the second amino group, you are very welcome to add it.
146672863	9.406484 3.6521769 0.8844763 -3.3665724 -3.5536504 -2.1995614 -6.0196905 2.5405087 -0.09897466 9.402805 7.1258173 -1.6770847 0.28469956 4.7423067 -0.48253465 -0.86069715 12.371704 -0.21790323 -9.705695 5.7845097 -5.8722377 -7.7387376 -10.5788145 -3.1951141 -9.588857 2.0873308 3.3483944 13.43943 -1.6095923 -6.2552114 1.4565047 0.206999 0.08312932 9.508287 11.226446 -1.9094007 0.9166149 7.497184 -2.581366 -1.3622218 -6.1453385 0.41836 9.74751 -0.5318436 -2.8769262 -3.0697253 2.431224 -1.2750692 -3.9815176 6.037914 6.1653366 -6.5110674 7.1035295 -0.9565365 3.6238549 6.9277096 -1.6621293 4.6757345 -2.6381803 -1.5435346 8.829789 -4.9139977 -0.71609735 16.081347 -2.743922 -4.707212 2.9370801 3.4567084 4.7384944 -3.5231757 -7.3497615 3.4529643 -6.0534787 2.2553318 4.3157187 -1.7776855 -4.493028 8.924741 3.487076 4.575065 -5.8188086 -1.7811248 1.9860184 10.663347 1.6322641 -8.991643 5.584944 -4.7575216 12.96193 -5.555254 4.6798134 1.2885156 -3.5988412 2.934655 -6.0208125 5.2844586 -1.6113948 -0.28064558 -1.9275784 -2.6454697 1.3121761 -4.874054 -6.2826486 -0.8620746 9.229298 5.4255896 -6.6102705 -7.321638 -5.058976 12.159449 -8.393101 0.3780993 4.3225803 -1.0028576 8.498206 -5.549032 -1.7213185 -0.8478966 6.551265 6.180007 1.937803 2.5431037 -7.13266 -1.7663453 7.586669 -13.149241 11.924108 4.100508 -3.1508212 9.710501 2.953686 0.8856362 -9.8861265 7.59565 7.7246056 -0.6168112 5.993053 3.5040305 6.653301 6.492466 -2.1599467 -1.5179307 4.3553753 6.318758 2.6865838 -3.066707 -6.933673 10.596167 -6.624789 0.5403123 -1.7804079 1.2036021 -5.74563 0.80263436 1.4020162 -2.2329328 6.8099456 6.3254533 6.6882915 -3.7214448 -10.072495 -1.7385406 -8.7789545 -4.237436 -8.514549 -2.4042988 11.930927 7.40591 -9.716901 -3.7575276 -1.6424422 2.8216085 1.0633333 -1.2775898 -1.1452507 -2.4579806 3.6725752 9.772667 -1.9921055 3.888746 -0.96990955 2.9190822 -4.979981 3.4623663 4.9136076 0.16773672 -1.3116022 -2.7488356 2.6343682 3.067579 7.238857 5.182841 0.4109287 -5.3826404 2.3784246 6.0928645 4.4995823 -0.052681535 3.6794412 5.488207 2.1915529 2.8985386 3.9729886 7.626897 3.6018848 2.3516018 2.5418048 -1.8878036 0.35160133 5.350235 3.4802961 -1.9683957 -4.568805 -5.9462028 3.7209184 4.7818418 0.5857454 -4.286 -2.723384 2.4211428 6.131366 -6.32146 -2.0242991 -0.68273306 -3.8632135 -8.11446 -5.2881866 -0.20601933 0.5998044 5.430359 0.7859366 -2.1799717 3.025996 1.8683484 1.8444543 5.576017 4.4984384 3.2782998 -1.9647858 -6.9708 -0.7205827 -2.438847 -4.6731687 1.1630499 -4.3915305 -3.1522622 -0.7528179 2.0440867 -5.6507516 -5.2216754 6.167086 3.062893 1.8998041 1.5390439 0.036530346 6.1519384 4.8983884 -8.470096 -0.43886328 -1.591914 -4.910508 1.6937141 -4.798209 -0.56938136 -5.470208 -6.4391007 0.70016736 -3.449305 8.771365 0.6611606 -3.1444266 -1.0371284 -0.19230519 2.7062247 11.127097 -2.9748454 -2.0662518 -1.7511429 -5.617667 -5.201027 -8.01523 -5.0592437 -2.3153603 2.6923575 1.4272212 -9.34525 -12.603014 -1.2139151 10.091501 2.5895941 3.8689973 -4.482598 15.209179 0.9909763 -2.4443073 -12.493292 3.1541078 -0.3804392 2.460721 6.0330524	Arterolane(1+) is a primary ammonium ion that is the conjugate acid of arterolane, resulting from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of an arterolane.
2723790	0.35710287 1.7494509 -1.0806086 -0.22721641 0.81082547 -1.4354892 -0.311012 1.0218573 -1.1516079 1.8383527 1.4786623 -2.2020373 1.0688255 -2.0498548 -0.20486261 -2.259137 -0.06489984 -1.1147673 -2.5816684 1.8059412 -0.54105234 -0.21559438 -1.2605817 -0.85528046 -0.06931795 0.6892123 -0.06578943 0.41081822 -0.5051777 -2.1579168 -0.44465455 0.35938832 -0.4631717 1.9803027 1.3548208 -0.5955568 -1.054832 0.59324396 1.3556587 0.35126555 -1.4352012 0.6387209 -0.6793275 -0.5058106 -2.1561632 0.025383243 -0.43393698 0.06693497 -1.4256679 0.42464626 1.0351722 -0.3799932 0.03418829 0.5088113 0.10656445 -0.06495075 -0.07474393 -1.3427032 -1.1337513 -0.93391967 0.5519257 0.0009886399 1.1596202 0.5166327 -1.2294853 1.552105 0.14750418 0.67567515 -1.2724787 0.5375879 0.5807779 0.61161375 -3.129999 -0.565691 -0.813361 0.043499187 -0.37867516 -0.43746608 0.7230168 2.2926419 -0.31715152 -0.53930855 -2.0153148 1.9664998 0.61735445 -0.4207828 0.27707258 0.036049813 -0.11503048 0.26674488 -0.78332967 0.51735854 -1.1741271 0.8975338 -0.6367713 -0.69618165 0.049425796 -1.2870128 0.2740035 0.092483304 1.3214496 0.44488242 -0.34528053 0.83110285 0.26679945 -0.6856849 1.7314901 -0.44356745 -0.569024 1.4793763 -0.784526 0.15933192 -1.0780833 0.4096978 0.96973836 -0.23918292 1.9483122 0.6682353 -0.4500978 1.2646997 0.32888034 -0.60678864 -0.49674454 0.46996203 -0.19222595 -1.2890905 1.901495 1.0757706 0.8295796 0.91613615 2.6948495 -1.0635914 -0.897665 1.8937683 0.17470905 -1.1669471 -0.6917309 0.31943476 1.5892606 0.49574474 0.4197098 -0.51647985 0.52834886 -0.12390778 1.2273363 0.19569287 -1.1109297 1.8596001 -1.4968916 0.35686976 0.7611736 0.3417083 -0.12949818 -0.25847465 -0.13657796 -0.014560774 0.90831876 0.33251786 0.603418 -1.1281409 -1.062023 -1.6291313 -0.7183183 0.27695432 0.9775498 -1.0893121 2.688696 1.5242896 -0.9571884 -0.5267385 -0.997908 0.2911071 1.1310838 0.3702079 1.0110612 -0.6356452 1.0708475 0.8673842 -0.69003665 -1.181596 0.329706 -0.55599385 -0.27073207 -0.18946469 0.3495233 0.27784613 -1.0150028 -0.62495977 1.0133497 0.09334924 2.4721518 0.97446203 -0.6722324 -0.14271173 -1.3590392 0.942426 1.198134 0.67525333 1.1705678 0.43786532 -0.33186615 -1.5813055 0.47370756 0.44151008 0.172191 -0.9331029 0.6040628 0.79047686 0.37669146 1.2855449 -0.25507453 1.4188691 0.7620063 -0.09489289 1.4761375 0.98521525 -0.66605455 1.1757405 0.39498857 0.33537555 0.7306154 -1.8720661 -0.5804235 0.5525199 -1.9618312 0.645911 -0.73064715 -1.9461875 -0.8054306 0.53675014 0.14977892 1.0022682 -1.5509447 0.40209398 -0.16984141 1.3699822 1.1825727 -0.5755721 0.49259233 -0.3821963 1.8489879 0.39492285 -0.46021736 0.15294297 -1.3632259 -1.1695175 0.75823957 -0.32424587 -0.2199862 0.57609576 1.0349189 -0.62446225 0.6250697 1.5522797 0.6699247 2.4188592 0.3951242 -1.8321576 0.35401607 -0.9386213 -0.06252724 -0.7413023 -0.8291877 -0.5306532 0.9336078 0.044202507 0.9131516 2.2854097 1.6052787 0.53539175 -1.7561799 0.16322887 1.3113915 0.41597274 -0.036490574 -1.3015723 1.260844 0.36374944 0.44716197 -0.7601363 0.50912607 -2.082099 -0.7553228 -1.0547074 0.96909237 -1.0105778 0.6325563 -0.0124860555 -0.4298953 -1.2524551 1.089671 -1.5356601 -0.36269635 -0.28360784 0.62003887 -1.1277431 1.0589987 1.019449 0.7065088 0.84214073	Thiourea is the simplest member of the thiourea class, consisting of urea with the oxygen atom substituted by sulfur. It has a role as a chromophore and an antioxidant. It is a member of ureas, a member of thioureas and a one-carbon compound. It derives from a carbonothioic O,O-acid and a urea.
132472328	7.18785 10.181322 2.3113458 -5.5399785 -2.9071522 -7.874733 -7.887195 1.63375 -10.82186 9.854057 14.875497 -5.404194 5.4465103 4.454849 3.3589911 -6.497067 7.9339056 5.6118813 -15.394675 5.260828 -1.3883004 -4.7338786 -3.0413437 -7.8401804 -8.0614395 5.145533 5.348641 13.021227 -3.246835 -7.999174 -0.9509665 -5.7584643 -4.5744114 5.3563476 18.237513 6.448155 1.0952371 6.7833314 1.467448 3.6048155 1.8603864 -6.806466 -0.3582183 0.11989117 -6.850768 4.7103004 -0.5072379 1.3141958 -3.120425 2.3526506 9.340803 5.4837894 7.0341115 5.759898 1.7168463 -4.5986104 -3.6338844 0.938109 1.1662104 -4.701278 1.9087319 -7.0791836 -3.153699 10.463067 2.3137312 0.55302525 4.084402 0.4462139 6.5134387 -13.55035 7.087338 -1.7846993 -5.9898424 -0.36727428 -1.2232292 2.4160151 -6.3483686 9.461232 2.863983 3.472593 -3.6896737 1.194022 2.234076 11.788926 2.3970277 -0.92783386 -3.8643992 -2.189115 9.050514 -7.565874 3.650946 3.9916062 8.482007 -2.6800053 -4.555189 -0.10646011 -1.5097716 0.9370836 0.104377955 1.6630387 4.9815025 -1.1036667 -6.549676 -1.0193641 -5.6008162 7.658472 -1.1659489 0.29173264 4.832763 5.880643 -4.961123 0.20962185 -11.322654 -6.6226335 0.15196945 1.1603184 -8.991106 8.079825 7.412086 9.424353 14.868938 -1.7717184 6.179207 1.7175405 10.988497 -21.262953 11.387447 12.379636 -6.3709555 10.909816 8.968962 -6.4274592 -5.805155 4.532747 10.065704 -4.7939734 4.242999 -0.31780824 11.79823 6.743093 -0.6701021 -0.14829256 4.7827926 5.9434605 9.595243 -13.787787 -3.9960353 10.382557 -7.9904447 -3.4543009 -2.4362774 -1.9339935 -10.975311 2.3902357 0.24767062 -1.4592528 -0.9460747 8.508908 14.54895 -3.611776 -13.138287 8.183265 0.2595203 -5.0451903 10.428698 -0.15090403 3.828574 12.949379 -4.097586 4.3750777 -1.5498793 9.242057 -0.31646568 4.5704455 -1.59424 3.5541902 11.67743 2.8081026 -3.2884264 -1.7589903 1.486225 3.7492058 -7.3717666 -1.5818434 5.7763534 1.470477 -5.4458766 -3.1346838 2.8358252 5.490954 3.0296981 10.842387 2.1944807 -1.973738 4.1087255 7.991483 8.744421 2.351081 6.9526415 3.823873 2.9840975 2.598934 1.4732352 0.4108938 3.73731 -5.243224 1.3297956 -7.822943 3.621354 -3.7717757 -2.482843 3.3463185 7.8255396 -9.519766 5.5533686 -4.2997513 3.601976 -8.731101 4.574352 -4.0183415 -2.7484946 9.489915 -6.1729164 3.7689245 -14.157121 4.2344866 -9.5614 -2.4711456 -3.7122676 5.1089015 5.4769626 1.7504812 2.0572395 -4.1495557 3.1823134 -1.4173932 8.216691 -5.6263223 -8.683729 -10.869074 -3.8297899 -2.2020304 0.04658109 -4.679174 -0.503232 6.6709757 -3.603516 0.79374534 -4.53445 10.668746 9.696059 3.0794857 -0.9930855 2.302204 5.2796335 -4.7272916 10.831745 -1.939806 -11.379334 -7.091868 4.7061353 -6.229144 -4.284206 -4.441578 0.70888567 3.1385965 10.421026 -2.6203218 9.803475 -1.4454798 -6.135864 -1.9190817 1.6653067 1.837395 -1.409083 13.183824 1.3224434 3.8333545 7.0820193 -4.719503 -8.630415 8.419224 -4.5754614 3.192242 6.895039 7.18403 0.14861548 -4.468124 8.5258255 8.522449 5.0306787 2.0464964 4.694434 -0.34180373 3.2587056 -0.56779236 0.89317876 2.497911 2.4101167 2.1494567	(16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoate is a docosanoid anion that is the conjugate base of (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid.
5281616	-2.2160966 2.9915402 -2.0494173 -2.4524016 0.6149072 -8.049492 -5.378652 3.4792078 -0.9131985 1.335398 6.5903563 -7.1227193 -0.39001945 10.138087 6.926415 -1.0456858 5.4608197 -0.14776967 -10.740844 4.4956665 -4.005971 -5.130012 0.40796512 -4.9796357 2.711447 -1.4293451 -1.0917695 6.722274 -2.4309342 -2.6975117 -1.8171772 -0.7629273 3.8910408 2.4316354 0.553715 3.997711 1.3696767 1.6901797 1.2679008 -1.4808348 -1.4479964 1.3399624 -0.1431931 -6.377715 1.2389253 -1.4971191 7.934005 -3.6001136 1.5468434 6.7046156 6.1849704 0.592907 2.267288 3.9013844 -2.879046 1.7060562 -5.782951 -4.8921294 -3.7417512 -0.93186986 -2.2097251 -2.2775023 -0.9649393 0.7796954 -0.7446595 0.7202327 0.014680684 2.1896024 -2.1205833 4.8004127 2.871012 -1.0263789 -1.2071438 1.0952349 -2.5345404 -4.432899 -5.457245 10.1424265 6.863019 7.087314 1.567883 -4.4004245 0.60786784 0.10706943 -0.39615664 -0.8748113 0.6731483 -3.2701008 9.035479 -3.435006 -0.7393272 -7.8334374 -0.9543021 -0.07006197 1.7817402 0.6097425 0.4957546 0.20867607 -6.093793 0.47110832 -1.5366763 -6.63925 -6.8881164 -2.1868916 5.5715113 1.5246311 0.13845715 -3.6681206 2.665171 -2.7254238 -4.4609065 -1.9995346 -2.6517892 -0.59934783 7.0376387 -4.632125 1.2941821 -1.6711571 2.501009 8.001582 3.5606365 0.41659206 -5.522442 -2.9938276 8.276152 -5.8153105 3.717135 5.1008005 -3.9737504 1.1250628 3.5118928 1.476832 -7.227962 0.65383345 9.451982 5.2771435 -2.6365461 -5.528857 1.9890475 7.549298 -2.841025 -2.1466978 -1.7698855 6.2086673 10.757132 -5.448413 -0.74138343 0.3168495 -6.0738072 -9.242445e-05 9.67093 -4.4673905 -14.163598 2.8885615 -4.151286 2.3057911 4.994109 0.5478948 -0.36611086 -8.490212 -1.8116739 0.32163 -2.0648496 -3.6303344 8.8483925 -2.797717 11.42162 3.7714064 -1.463028 -5.0082383 -0.43303654 1.5396056 6.757421 -2.5142057 1.8965437 -1.4305578 4.3025756 -0.31134978 -4.871112 2.7019117 5.122524 -2.0337627 -8.538836 -2.8416924 3.6029274 -1.2691195 -6.0725174 3.763788 -1.1508648 0.9789455 6.0436587 -1.5800252 0.20108707 0.0055928677 -7.4474874 -1.3765777 4.1147075 -1.2790992 -2.5808833 -2.1847215 1.3167154 -9.420838 2.1168163 3.1258695 -0.82402056 -0.64039373 -0.32771742 -2.46334 4.925802 2.085736 -1.8937495 6.7815533 0.13877665 0.4916971 4.194412 0.899633 -1.6981536 4.2788534 -2.0190685 -4.5635114 1.1241007 -8.036797 -4.9702854 -2.853172 -5.534821 -1.0168427 7.927293 -3.149865 1.9994241 -5.360091 3.629019 8.607345 3.3629026 -1.0768251 -4.8656373 -1.0464429 -3.0282886 0.728086 -0.0004510302 -3.213017 0.34602833 -6.291421 -5.512386 0.31890175 1.7315733 -2.059784 3.5311093 -0.964864 -3.4291825 2.138173 1.0545896 6.1742954 3.5338874 -0.086429395 -3.7254286 -0.6649276 3.5179305 -5.8757706 1.6351054 -6.672128 -0.7685538 -4.9138775 -5.6258693 4.688263 -7.4750166 -0.7143497 -0.9337808 0.77255535 0.7574966 5.7355833 4.7153273 -2.6492531 -0.1711013 10.887845 9.440342 -1.6611718 4.427668 5.2766542 1.5962057 -1.5852873 -8.390331 -6.966059 -5.0717444 6.3204603 4.974707 -4.8951087 3.8484254 -0.20853168 7.1294823 2.0475154 0.61801404 0.91871506 6.5205812 -1.6493739 2.4682765 -4.424319 2.752933 -1.9434489 1.9151511 3.4117398	Galangin is a 7-hydroxyflavonol with additional hydroxy groups at positions 3 and 5 respectively; a growth inhibitor of breast tumor cells. It has a role as an antimicrobial agent, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a trihydroxyflavone and a 7-hydroxyflavonol.
9958939	-1.291779 9.447504 0.21405041 -4.924541 -2.0732358 -15.623603 -8.843951 2.9478176 1.6171987 4.7459555 11.438422 -12.461057 -1.053693 16.04293 8.095113 -4.2909346 7.7015767 -3.364231 -24.266973 11.130323 -7.034071 -10.168135 -3.8220553 -9.46275 -5.3217735 0.4097714 1.6953943 14.482356 -2.7993562 -7.8981776 1.3211893 -3.5205636 4.215982 7.9182844 10.348366 5.1884804 1.3578953 7.520964 1.279175 -0.44208732 -5.427819 3.3632488 -1.2263467 -8.029832 -1.0831612 -4.1722407 7.630518 -2.3893135 1.3986076 13.538494 11.775485 -2.0730813 5.6097164 4.7920613 4.544696 -0.06927944 -5.873598 -1.7616801 -5.153375 -2.615963 -1.6741322 -5.113379 -1.0690726 6.9029937 -3.1791258 1.0504588 3.237525 3.8612998 1.4417305 -1.7683395 2.6896899 3.2139297 -7.358807 2.0544884 -3.5348256 -4.6907506 -14.746237 16.531132 8.085786 11.553206 -3.2338283 -6.6835313 0.3830347 2.598587 1.5245628 -3.0674887 1.8078026 -2.6751723 14.271658 -6.332451 -2.552758 -6.538985 1.0676476 0.75726914 0.73873246 -0.7015422 5.1421595 2.642368 -6.1348777 -1.2448382 2.6810508 -7.760457 -12.065165 -2.6490655 6.888672 4.2756596 1.477253 -6.19587 4.4458003 0.97913873 -6.1185613 -1.2797256 -4.743389 -3.9214087 12.974701 -6.9547234 -0.50262403 4.36579 7.1245604 10.373431 8.921186 0.5649162 -8.298507 -4.1747785 10.538375 -17.962778 13.164762 9.889355 -8.629955 5.2593427 6.3962803 1.9151204 -14.501776 8.253028 18.257862 6.2348804 0.20189157 -5.816216 9.661957 14.652646 -5.595021 -1.065846 -1.7649281 7.02905 20.87034 -13.490663 -3.9632723 7.8718367 -11.445758 0.8141078 11.293825 -3.2124703 -20.849684 5.3253875 -2.6520152 3.5893211 11.022919 5.666672 9.832183 -11.969825 -11.725405 2.2362192 -4.6671333 -6.2832947 12.275604 -4.0133224 21.565582 10.619532 -7.4631023 -3.221667 2.161863 9.661285 9.131277 -1.7904948 -0.110931545 -2.3244696 11.941249 7.1848235 -6.9632144 -0.68915355 3.0347753 -0.90239805 -13.343123 -3.1134813 4.4115305 -2.2332797 -7.4214287 1.1592209 1.254241 1.3798057 8.059646 2.9487112 1.1966808 0.7179874 -3.9838314 2.008367 5.328278 -1.697534 0.49261826 0.6754188 1.691649 -7.566659 3.690281 8.9689665 1.9129802 -1.2440768 -0.5168933 -4.5530815 7.1949067 5.3576107 -0.79251176 5.5543756 -0.58278507 -1.7785883 1.5564907 4.918732 -2.160814 5.532965 1.7343743 -6.2878633 1.1877491 -7.8029146 -8.472827 2.521 -9.917979 -4.011414 3.5192916 -1.6034197 2.9683566 -2.394793 6.9674745 13.783711 3.8331811 -2.8099828 -4.1233606 -2.1883395 2.1897051 0.3497949 -6.698713 -5.0563173 -1.8136849 -6.982625 -4.6831956 -1.4464649 5.7274837 -0.10389203 1.6583014 -2.5516758 -6.777813 1.2628863 3.03175 9.323007 2.5969372 1.7753408 -2.1048748 1.7379885 5.071759 -10.890789 -1.6988486 -6.0868316 -2.7348514 -7.4680686 -5.144541 3.804261 -7.378149 0.46260494 2.1056097 1.7181114 3.783943 4.4172564 3.7729619 -5.519451 0.71799886 9.936452 16.018293 2.478683 5.000142 4.5781226 4.752365 -0.0755035 -12.066049 -6.1982865 -7.1228166 9.6385975 9.881747 -6.3359303 1.9957116 -2.1609752 11.767579 3.6428978 2.504672 0.11209349 14.894205 -5.367285 3.629234 -11.5570345 0.32279682 -1.8944573 3.6424868 7.7783055	Aloe C-glucosylchromone is a C-glycosyl compound consisting of 2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4H-chromen-4-one substituted by a beta-D-[2-O-(E)-cinnamoyl]glucopyranosyl residue at position 8 via a C-glycosidic linkage. It is isolated from the leaves of Aloe barbadensis and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a member of chromones, a C-glycosyl compound, a cinnamate ester and a secondary alcohol.
92136149	-2.9285595 34.63284 18.042383 -24.698946 -9.247557 -69.23999 -2.145898 6.8278313 17.295929 19.73145 21.378586 -26.84791 -22.727978 5.4284883 6.9827085 -10.006751 14.0596 -14.015482 -83.11556 36.1487 -32.64143 -62.760674 -37.185066 -40.088654 -27.125027 23.537457 19.124252 38.453438 -6.8744864 -34.081398 12.531459 -29.845407 0.3622106 40.094482 58.86138 17.39772 -25.065622 55.284325 -4.0079455 17.277376 -36.68037 0.4037498 3.6322603 -3.661412 -28.274817 -0.272816 -7.772443 29.871513 -16.865648 68.4654 43.33101 -1.4234793 40.079296 22.276186 47.83832 -5.830626 -0.069150865 38.31577 -10.22579 -15.302323 19.035826 -42.74539 11.339551 49.45045 -11.900621 -2.6047113 24.757156 6.612033 7.0835633 -25.44584 1.5843494 12.781609 -47.665607 14.610107 -7.2734 -13.792766 -49.829987 39.79652 5.740765 15.429847 -47.207268 -30.405344 -13.689424 24.30614 26.618525 -17.503263 30.179335 17.709976 51.47699 -13.004966 3.3894825 8.442886 5.7747536 14.815091 -7.486651 3.3421307 28.480465 5.442719 -2.6129375 -0.45402682 43.651913 1.5560757 -51.140583 -12.954644 9.748906 13.372987 -12.860983 8.575831 8.21567 39.28392 -32.02709 16.811995 -10.569074 -6.1473722 51.520115 -28.78701 -20.106094 26.499348 43.717365 39.390457 41.943394 17.144655 -46.476715 -11.971176 36.117065 -78.47516 58.39089 55.642834 -31.965002 35.73791 20.826382 10.26978 -59.51985 57.80766 76.60668 -0.03012938 16.305035 -5.8038797 85.20434 36.6942 -31.757698 -3.4828768 9.178689 30.072355 82.5241 -63.827408 -28.89594 68.19535 -43.280888 4.4493165 17.375957 18.995188 -47.90428 17.833683 2.363769 20.047436 66.310585 52.026196 82.54835 -16.655249 -73.40084 0.049675286 -39.636066 -17.742285 25.973581 -10.569469 89.95222 35.025517 -47.571865 16.838457 27.037096 48.39227 25.19225 -8.481613 -18.18821 0.42886478 79.38949 61.38628 -33.96216 -35.7063 -24.449968 4.0922585 -42.593884 16.607933 18.697552 3.5979888 -1.354877 -13.207343 28.165493 19.06931 31.808847 42.71429 7.1473083 9.829035 3.7304854 26.131134 20.75409 18.084782 19.593828 6.2118864 -11.511598 0.35589325 24.93505 46.540787 21.880556 -18.123363 5.894776 -3.171985 3.4733014 23.063007 7.233796 -10.757774 -11.846864 -22.461979 -6.1061263 23.423553 -25.691906 -8.927617 34.23733 -16.822098 -5.309148 14.965653 -17.351181 42.724644 -57.160633 -20.28304 -34.90846 21.277014 -10.17406 36.990875 2.154295 13.737322 -6.9177423 -8.586031 6.7154355 -2.0903592 45.585674 0.96355987 -54.570057 -26.262815 -0.42520273 -5.2449436 2.6750898 -16.181273 35.769524 6.7524905 2.70894 -19.80469 -21.30877 11.276696 30.487816 11.125334 -18.070084 24.465292 16.390587 12.673328 17.988682 -49.63925 -25.490498 2.5415583 -13.270825 -32.431095 6.6737885 -10.345587 15.764631 -11.03058 22.847342 7.3669453 50.82747 -22.875156 -2.1099334 -1.580711 -0.8431356 12.238555 49.905346 60.11524 -12.5246105 -25.419064 27.889376 11.651766 -13.438874 -0.46665344 2.1833873 1.9840808 48.943478 -18.109568 -18.56481 -5.8403215 46.79777 16.098402 43.82421 -23.65523 72.09917 -15.360278 10.976849 -69.539825 -4.521271 -13.295437 38.144993 25.897543	Alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(3-) is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GT1b (d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and an alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(3-). It is a conjugate base of a ganglioside GT1b.
13916	-1.211302 6.3026557 -2.3401742 -1.5537517 2.7426624 -5.9289417 -7.1966953 1.6644102 -1.0440364 -1.2221719 5.661696 -3.409825 0.76455605 3.3986459 2.4839485 0.24431784 -0.20295256 1.7652112 -8.061649 4.3934307 -4.9345512 -3.773903 0.8014134 -4.268709 -1.5999055 -0.35449505 -2.0903583 3.9491694 -0.34578073 -3.51761 -3.2319443 -2.4575362 4.7019544 2.3759828 0.070627674 5.8263454 1.5895193 2.2069678 0.67239475 0.28330046 -2.4050536 -2.913283 0.38844103 -3.6470628 -0.69145447 -1.4447309 6.6180873 -4.6915417 -2.0486324 1.2814014 5.389111 -0.07042557 5.749239 3.6785464 0.73445094 0.16767639 -2.6625082 -3.2212625 -6.308487 0.11137439 -0.08678213 1.2765807 0.6767866 0.91956383 -1.4649618 3.0363162 0.5364514 3.4897234 -2.4582376 2.6678653 1.1099687 3.0908706 0.53368735 -1.2732259 -1.769926 -1.9469026 -1.9058154 3.3677096 8.928696 5.9093313 2.1481426 -3.2511845 -0.4305209 0.32429615 -0.939645 -2.2046976 1.0173264 -0.24594449 4.9905953 1.0078512 -1.0364397 -2.6396997 -0.72339976 1.9006414 -0.8963461 2.549703 -1.0199912 0.02639091 -5.661823 0.37907642 -0.35609743 -1.0547789 -4.935492 -2.9124236 2.2370522 -0.45623767 1.1239337 -3.1157532 1.8122307 0.7744201 -2.2735565 -5.616426 -2.1083333 -1.3687986 3.3456182 -3.139644 0.7057596 0.94488275 -0.16532797 3.9569228 3.8547869 -3.5927794 -5.31393 -2.9535136 6.1652703 -2.9755013 4.1544046 2.9125168 0.39555126 1.4368931 1.9893436 -3.6025684 -6.674111 4.4739428 4.6358995 3.5373735 0.23712325 -7.2518287 2.8601494 4.5507517 0.7747544 -0.77198 -0.36749515 2.4518754 7.10669 -5.4878626 -1.4533403 4.3321705 -5.0551004 0.49725825 5.820843 -2.6256075 -7.865418 -0.7851219 1.6488801 -0.88528943 5.673725 -1.0986764 -2.5618458 -4.367766 -0.034746006 0.52107203 -5.415779 -1.1329365 3.2211401 -4.6299353 8.616124 3.6178665 -4.224648 -3.784526 -1.1457914 -0.08826014 6.0290375 -4.411241 4.8979907 -3.5407481 4.4966593 -1.0956502 -2.9965498 0.758857 5.009008 0.20150873 -3.9677234 -3.3335505 3.868672 0.47259948 -7.6822414 4.546823 -1.2262752 -1.0278853 7.5267067 1.5881274 -1.3245583 -2.172427 -7.9495177 -2.255868 3.3506866 -3.5573022 -2.1605165 -1.7883527 1.2238758 -9.12087 4.427796 1.2778707 0.27328253 1.0765675 -0.17711395 -2.1008735 4.4114714 1.7713709 -3.9002903 8.180007 2.4077668 2.4788468 4.9267426 -1.0753468 -1.7141293 0.5634061 -3.4003158 -1.4609137 3.6055233 -7.216094 -3.6390486 -3.2698023 -3.2496712 -1.1532828 7.3169017 -7.9908657 4.2059145 -4.9287825 1.9225757 7.107669 3.562534 0.49720162 -0.13965684 -0.15944669 -1.5056916 1.8299137 0.65782547 3.0054288 1.2308708 -7.1161838 -3.8325136 2.068482 -0.24375263 -2.6126044 5.963296 1.336287 -4.950589 2.2448301 0.43889755 5.9199104 4.4826274 -3.42157 -6.065303 -2.9575179 4.3608437 -4.4702587 2.3099978 -6.2507186 1.0860538 -1.099449 -2.6688368 3.094951 -5.303646 -2.8028617 -0.625337 2.1728745 2.1898828 3.4853847 2.9549732 -1.3749279 2.5721917 8.919727 9.7673435 -4.97515 5.1101213 3.469229 -0.97704345 -1.076667 -6.609775 -6.0663266 -5.0025353 5.413116 3.2233732 -1.75933 2.7640073 -0.8287636 2.5524466 -2.1901283 3.7110708 3.6637063 2.8056612 -5.2868004 5.4261928 0.36474174 1.3745588 2.6603005 1.3066019 2.1358354	Pyrrolnitrin is a member of the class of pyrroles carrying chloro and 3-chloro-2-nitrophenyl substituents at positions 3 and 4 respectively. It has a role as a bacterial metabolite and an antifungal drug. It is a member of pyrroles, a member of monochlorobenzenes, a C-nitro compound and an indole alkaloid.
53356719	3.739014 20.398527 7.7482524 -15.73389 4.4070544 -32.767876 -3.5543447 12.146572 -0.28275004 9.080045 12.143325 -25.696865 -8.44909 3.32852 0.17075609 -8.043524 -0.6652472 2.3621624 -43.14969 11.075333 -21.510149 -23.356768 -9.733049 -31.49801 -16.11501 20.38078 4.597847 21.05338 -10.420819 -17.43417 4.5589895 -10.858625 0.100550026 21.443275 30.661148 13.004957 -14.302789 36.31614 -6.4001045 15.691554 -17.990055 -15.978559 -6.046348 -5.1808224 -24.70445 1.0857106 -5.5281177 13.876445 -3.5084248 32.7953 23.405785 6.028253 19.54673 11.84385 26.299974 -14.04692 2.7387674 8.04816 -4.0829296 -9.369351 0.19765648 -31.418648 8.847766 32.4525 5.7871113 0.95954525 3.234583 1.1645286 1.9175885 -9.500766 0.2293185 2.9168603 -19.281445 17.18709 -4.948332 -2.728041 -17.504826 20.948593 1.9711597 6.4782605 -22.585056 -13.010838 -2.3928921 16.577301 8.417143 -5.809682 19.822403 10.678073 32.964245 -13.236127 3.9822001 7.4664536 9.927594 -0.48313227 2.3437543 -1.8774303 11.399875 2.629809 9.882606 13.659929 21.76527 11.669799 -23.62812 -4.806345 -6.384588 9.229026 0.53709567 10.775373 8.511611 21.948122 -17.961494 12.509545 -12.529852 -4.3960137 18.339994 -12.098993 -8.519386 13.174637 23.34791 26.331127 31.59711 12.268287 -31.453949 -3.5303767 11.99664 -43.493263 29.030964 32.172558 -10.6842785 19.398417 23.998137 -6.699739 -19.552723 22.320976 35.851265 -4.0222507 13.979024 0.97858757 41.67754 7.9115596 -20.853962 1.2985394 5.240978 14.189266 43.768196 -36.640324 -16.275331 35.465492 -27.268732 5.3843985 17.204636 3.6846979 -25.08358 10.06806 -10.055504 13.757938 30.755875 30.635265 45.49967 -6.217356 -33.892475 5.638152 -20.926775 -15.963095 20.08899 0.5868127 41.043945 21.052162 -17.4199 14.205494 14.530741 31.424131 5.211256 -3.016344 -8.985794 -0.13482995 41.076843 24.148924 -28.117815 -30.486032 -8.595585 3.500585 -20.08563 4.617408 16.992384 5.0953608 2.79435 -7.480687 16.093147 17.614855 11.392782 31.707983 -3.2607572 1.4568703 0.26825833 11.672506 3.3338227 14.816992 8.608204 2.4259176 -12.248835 -2.045084 14.142491 17.915077 12.032286 -14.950086 -1.7371771 2.487233 3.6317465 10.24362 -1.1977413 -4.5166583 2.5886018 -17.249523 -6.201673 8.180918 -18.10389 0.512419 24.347265 -14.975719 -10.412855 6.653081 -7.978384 17.79322 -39.323395 -7.0487986 -19.82404 3.2305913 -10.397653 20.538412 0.73252475 7.518934 -10.791179 -4.6243606 0.8685446 -2.185389 32.430954 0.5604883 -20.041378 -2.9034672 -5.0591316 -8.650854 6.542353 -7.2586575 20.55096 9.689213 2.498495 -13.227159 -9.491883 12.9632 15.956809 1.7744169 -7.0706306 14.159737 8.537581 2.4662895 10.488578 -29.074446 -18.98198 -0.6289938 -1.9740078 -16.108538 0.8363185 -9.316147 14.14515 -2.638606 9.846057 -9.143604 25.09389 -10.270644 -7.352813 -6.794072 -0.58389366 1.346683 20.198223 36.66922 -10.921818 -18.684889 20.204506 -2.1174552 -6.11378 -7.1549587 -5.634086 -3.5533419 29.951084 -0.8141874 -3.2210124 -4.694216 23.310205 13.682414 19.46003 -1.8556957 29.966383 -6.6976757 8.180754 -29.66775 5.643898 -3.0336769 18.130129 14.5440445	Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0) is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2,3-OH-26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-).
86289827	1.3273627 4.7314816 0.6812988 -7.4488077 0.7564845 -10.699231 -1.0939819 5.6456404 -1.1568327 3.702369 3.031416 -10.422428 -3.7212796 1.2898881 -0.70876163 -1.8461944 0.019478062 1.2204859 -17.097544 4.342413 -9.01919 -10.215538 -3.0860374 -13.580394 -5.78597 7.243265 1.2223525 11.875719 -4.2166867 -6.2778864 2.4932756 -4.917902 -0.7607802 8.8329 12.733081 6.048303 -6.7047095 15.339033 -4.364342 6.2723985 -6.911879 -5.721491 -0.7539691 -1.5797591 -10.203921 -1.5185274 -2.1126075 4.0432997 0.38030306 13.008329 8.058937 1.3006436 7.830292 3.721725 8.43352 -5.674536 1.7446629 3.189787 -0.16672851 -3.3715518 -0.8467853 -12.489039 3.1131928 14.87173 2.3269713 -0.4037511 1.8710532 1.4928269 2.7151875 -5.1258993 -0.28324327 1.9099386 -8.868373 7.8023696 -2.1041129 -1.7709697 -6.371811 9.541168 1.9395361 4.5719905 -12.011843 -3.8068922 -0.5250487 7.5030107 4.7335796 -4.863821 5.4706945 3.1499293 14.470601 -5.8813195 0.33418006 4.739236 4.3102427 -0.17430463 -0.4705705 -0.59140587 1.3478743 -0.45249718 4.0056677 4.2904925 7.999004 2.8428752 -8.257775 -3.1543357 -3.080797 6.1095953 -2.6275153 1.9216592 1.3325058 10.173464 -7.7439833 4.3892384 -5.9710226 -1.1423373 6.0678024 -5.4358077 -1.5785236 6.2167726 8.137913 10.258702 11.535293 5.038197 -10.308056 -1.7123234 3.5339887 -18.312725 12.087537 12.537433 -6.298724 5.3289394 10.622178 -4.8452997 -9.690261 8.376291 12.116494 -2.183609 4.813403 3.214403 17.259295 2.9828877 -9.492353 0.3021893 -0.29526874 6.3963447 15.610324 -15.219343 -7.399031 14.544577 -11.136541 2.1964262 5.4121704 0.68289095 -10.462148 4.351661 -4.546496 4.8157587 12.072839 12.524597 17.531704 -2.78902 -14.774146 1.8508533 -7.5551114 -7.417018 5.29521 -0.4119206 14.72247 11.415983 -7.0782657 5.4863 4.8870792 11.80026 0.9021473 0.55859077 -3.3957732 -1.6596179 16.409702 9.134804 -12.792555 -13.139163 -0.33815074 0.71688545 -8.515525 2.1215348 7.739158 3.9455028 -2.7126255 -1.7809612 6.4675255 9.19719 6.126353 14.05953 -2.001344 -0.79760444 -0.23089513 3.6972342 1.8720089 6.65726 6.1267085 2.461155 -5.9342356 0.4276145 5.441003 8.039652 4.0295997 -7.1287627 0.4711024 -0.7463574 0.7262368 3.078603 -0.56618655 -2.0008821 -0.19363672 -8.941293 -1.7582912 1.6968358 -6.294989 -1.946673 8.015635 -5.415182 -3.866594 4.534425 -4.2958984 7.2786403 -18.12672 -0.9911254 -8.682223 3.016785 -5.3342 8.54 1.3365023 2.804892 -4.546162 -3.452965 0.7843763 0.04762142 13.827069 0.90166926 -7.823604 -2.1171894 -2.9686525 -2.6269476 1.9765043 -1.896006 7.3365955 3.7475543 1.1072818 -3.949393 -5.692822 2.7437856 8.318801 0.60058457 -3.4782274 4.742609 1.9285789 -0.08135912 7.193892 -10.791466 -6.889159 -0.15049022 -2.0747454 -6.376126 -0.00852656 -3.222107 5.3090954 0.0783492 3.6552553 -6.145501 9.557676 -3.2489986 -4.3077993 -3.807105 0.9272509 1.3646339 7.2946587 12.448079 -3.9494658 -6.875639 5.691687 -3.1868918 -6.024832 -2.5837069 -0.20724711 -1.0028417 9.215287 -0.9205107 -2.3066325 -1.8812557 9.54026 4.2997303 7.4908586 -1.4519914 12.029548 -3.7135024 1.2282091 -15.132365 3.608219 -1.7979927 5.787232 6.795321	Bhas#36 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#36 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#36 and a (3R,19R)-19-dihydroxyicosanoic acid. It is a conjugate acid of a bhas#36(1-).
68933	-1.8344628 4.882142 -3.642307 -3.4603732 4.219421 -6.3908496 -7.9393682 5.005018 -1.8705069 3.205264 6.040178 -6.3109894 1.2352265 7.150497 4.9549036 -3.8913653 0.08073747 -0.30894864 -10.269944 3.3288066 -6.215945 -1.5198739 -1.0060726 -3.8620515 -0.63226664 -0.81031084 -0.20282152 5.522438 -4.4023833 -4.318605 -0.38214874 0.47309488 2.3351436 5.458266 -0.051265724 4.8279405 2.2147558 3.1665618 1.5351739 -2.3618019 -1.5117755 2.0543373 1.6093951 -1.1919807 -4.7981434 -2.3792517 7.8525124 -3.8471014 -0.9926542 4.411283 4.0617423 0.69536793 4.536045 2.9967802 -1.2041781 0.18975979 -3.108134 -3.1060073 -4.978128 -3.0383596 1.171555 0.0522521 1.0395925 -0.68774533 -4.257593 1.3966975 -0.18930359 1.7444255 -0.98685324 3.048121 1.3074613 0.23122925 -2.966967 -0.88565516 -3.1756797 0.77795243 -5.7472878 4.9442725 7.5094824 8.155169 2.5501177 -2.590429 1.7623442 1.961559 -2.3629491 0.45987448 -0.30426958 -0.017553091 6.307083 -2.3955994 -3.6878855 -5.432111 -1.5440439 1.347039 0.6906849 1.2376108 3.7463462 -0.8041613 -5.573443 1.5148526 -4.454121 -2.102566 -4.6840334 0.3802054 3.4602852 -0.7790935 0.32732874 -4.296448 1.971799 2.438005 -7.461899 -1.9696704 -2.332279 -4.226754 5.3232403 -1.3059189 5.325403 2.7303627 0.51782113 7.403613 3.6468072 -2.8128474 -6.4833126 -3.4004297 7.568157 -3.6059837 8.759596 1.7215557 1.1337554 2.8661597 5.259818 0.8545228 -5.0747447 3.6872916 5.1951494 1.4142356 -0.6154736 -4.9760084 3.4948883 6.593514 -1.4622307 -1.5835817 -0.27167737 2.5322974 8.193271 -5.6335573 -3.1971693 3.9198358 -7.9109297 -0.15718344 8.788877 -4.288281 -6.996873 -0.19401981 -2.0449765 -1.0923605 2.8970587 0.2883629 1.752982 -5.8861594 0.730334 -1.3581908 -6.981732 -0.58461964 4.6536026 -4.862163 7.694245 3.3140738 -2.3663623 -3.3016489 0.6988684 -3.3295114 7.0961018 -1.442726 2.7685194 -2.4155653 4.014626 0.44789094 -1.3235841 -0.29872558 4.7278295 1.551554 -1.3213016 -2.223439 4.576651 1.7532158 -4.6145587 2.7072127 -0.56589484 -0.13846849 9.655604 -0.3129853 -0.18353519 -1.1555508 -3.68512 -3.8610203 -0.35024774 -2.1700861 0.011054236 -2.9212315 1.1359415 -9.807553 2.8735306 3.9070218 -0.4400327 4.9225225 0.6291246 -1.4861494 8.479884 5.2691717 -1.8751931 7.4073067 2.2707975 6.1434083 3.2015667 3.8955486 -0.3773011 4.411338 -2.6752255 -2.2392724 0.4588563 -11.003962 -8.376996 -1.2784662 -4.861473 -1.6697198 6.38035 -3.3994057 3.1533794 -3.0359344 -1.1974883 10.054241 0.9477799 -2.7734752 -0.6391429 3.0987406 0.080823 0.5287451 2.3044896 -0.18208444 1.3637768 -3.9846466 -2.8436012 -0.29021233 -1.4075764 -0.9285954 6.2783513 -1.3782889 -2.6215878 0.7416107 0.7911493 4.9417577 5.8449802 -0.9939091 -6.0113034 0.82643527 2.1956666 -3.5541294 0.38250455 -5.3131366 0.01655142 -2.09268 -3.5178926 5.3467393 -3.7244864 -1.9203602 -2.1196864 3.062334 -0.4401981 5.556454 1.6808431 -0.16635299 1.9252813 6.3865447 9.570544 -6.8487587 3.9711094 3.01014 2.4808066 0.009000292 -4.5773363 -5.93355 -1.497957 7.174527 5.676458 -5.2710376 4.7176824 -0.9459485 3.2205179 -2.5955803 4.9146686 -0.4730586 4.279138 -3.3923562 -0.31386694 -3.9671087 0.66506666 3.36843 0.112638384 1.645513	Sulfaperin is a substituted aniline that is sulfanilamide in which on of the hydrogens of the sulfonamide group has been replaced by a 5-methylpyrimidin-2-yl group. It has a role as an antibacterial drug. It is a sulfonamide antibiotic, a substituted aniline and a member of pyrimidines.
70789040	4.4670506 13.150299 5.4278913 -12.298867 4.813618 -18.915554 -2.3850808 10.086011 -2.8076525 6.70021 9.507577 -16.819796 -3.6016808 -0.84196734 -1.2330472 -7.026362 -0.9672296 4.379755 -25.852707 4.610128 -14.870999 -15.215082 -4.860673 -22.745684 -9.720359 15.161072 2.8524425 14.239753 -8.487252 -12.277556 2.1641293 -8.466438 -0.24902803 14.662248 19.481728 9.600186 -9.365989 26.290667 -3.7525363 12.439588 -11.020287 -13.98502 -2.9167461 -4.69456 -18.725931 0.7704425 -3.6910012 8.372891 -2.52708 19.158258 16.986935 5.080295 14.39619 8.825769 17.083376 -11.666487 2.173996 2.436644 -2.645841 -6.6501217 0.58026683 -21.70856 5.7926755 22.757458 6.632779 1.5139607 1.3255881 -0.4603268 3.5311456 -6.478846 -0.58988076 -0.21814203 -13.059666 11.566496 -3.366133 -1.1198215 -9.773138 13.369088 1.6599462 3.3988292 -14.946304 -8.741603 -1.6887476 12.032149 4.7944126 -2.0593898 12.690936 7.397913 23.087116 -9.80499 3.7526207 8.736763 7.9758816 -0.8876506 0.589174 -0.9534029 8.6676855 1.1852229 9.433514 11.079813 13.824042 9.618849 -14.671923 -1.8817886 -8.715508 7.173222 2.1095252 4.8122087 6.7272053 16.994537 -13.266345 9.681885 -10.729041 -2.7647343 10.457953 -5.903923 -4.400477 8.300025 15.355364 18.14616 23.290667 7.1623797 -20.467009 -2.3421645 8.237861 -30.330137 19.185545 22.54647 -3.554376 14.856344 18.572577 -7.0785804 -11.956092 13.836128 21.816072 -3.0154774 10.88182 1.6387683 29.11638 4.0197716 -12.753721 1.3728107 2.8301249 9.640536 28.596312 -26.254728 -10.537895 25.182045 -19.076813 3.5637357 11.50181 2.3303316 -16.531633 5.877919 -8.390307 8.1617775 19.441933 21.431679 31.586302 -4.137778 -23.20604 4.7657957 -15.0250435 -12.248934 14.7837105 -0.33111465 23.412584 16.311424 -13.845136 11.091459 11.361961 21.60672 1.455821 -0.54761606 -5.265696 -1.164393 28.064238 14.976557 -19.986155 -22.176893 -3.093342 3.2066293 -12.382524 3.1835065 12.268676 5.011935 0.95335186 -2.980434 9.92226 13.850702 7.436805 23.99027 -3.5358026 0.29732937 -1.6537166 5.388592 1.9881543 12.030641 6.558408 1.890243 -11.248601 -2.990815 9.114363 12.068492 6.001143 -10.745381 0.11475492 2.3406448 2.4356048 6.9959693 -4.3489957 -2.8905494 4.1929803 -13.585581 -3.3696918 3.310923 -13.631507 -0.835241 17.909317 -8.916825 -6.99157 6.3883314 -7.9158707 11.4150715 -29.287352 -3.2809944 -12.045184 0.8053654 -8.741709 13.000024 0.12237933 4.468667 -9.497115 -5.5098825 0.64443773 0.12674895 23.621754 0.52939224 -11.207019 0.38444674 -2.4067385 -6.1772995 4.6574483 -5.5644526 12.71076 6.309824 3.5185702 -7.677493 -6.3202934 10.122468 10.976658 -0.1398644 -3.7760913 7.496973 5.6739297 0.044613957 8.609969 -19.080326 -13.47572 -3.8053105 0.2878937 -10.621748 0.53977203 -7.046983 11.827338 -1.747633 4.1916366 -8.582671 16.985254 -6.861879 -7.8667035 -4.550485 2.8068209 1.5771654 10.227137 24.387081 -7.7255597 -12.717865 14.733752 -2.8878706 -4.7115464 -5.2218595 -5.3939147 -4.1275654 20.085537 1.8885319 0.3361786 -4.263817 14.144515 9.253838 15.832038 0.82347053 18.528896 -2.7298388 6.8052278 -19.070501 5.7470756 -1.3351849 11.777779 10.5770445	Ins-1-P-Cer(d20:0/14:0)(1-) is an inositol inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as myristoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 34:0(1-).
1616961	-0.5282924 5.2561736 -2.9318295 -2.09528 1.832241 -4.108924 -8.392163 0.8745284 -3.504786 0.7944552 5.844063 -4.213457 -0.42074946 6.3790946 3.3954206 2.0125632 2.7763538 0.44599757 -8.417886 5.0026298 -5.56892 -2.0957792 -1.4703948 -5.546093 -0.2522282 2.0370603 -1.9067084 8.549312 0.8004955 -2.7104545 -0.12588069 -2.8917422 5.1101623 4.8385725 0.84845954 3.2351923 2.9479394 1.7327867 -0.8532261 -1.3082558 -5.563501 -0.24555302 4.136079 -3.9160266 0.3683559 -4.819168 7.3421454 -5.729127 -1.4907408 3.3111303 5.473227 -1.0535086 6.4406624 1.1118939 1.3078113 2.839309 -4.6002665 -1.3170534 -5.758755 -0.049689204 -0.4710638 0.7117609 -0.88997203 5.116463 -0.65128386 1.2730739 -0.3571412 2.551601 -1.2024693 2.4588146 -0.8053712 5.1793833 -0.23033896 -0.76243734 -0.43722603 -2.5854223 -2.7647514 6.179057 7.7589817 5.8223853 2.711851 -2.3738074 1.6422114 0.29436442 -1.6359317 -4.3760424 1.8375121 -3.305311 8.830175 -0.35402328 0.31055215 -6.950092 -0.8933836 1.6824553 -0.34768435 3.253091 -2.4153256 2.1579154 -5.6524196 -1.0954804 1.7069341 -4.861722 -7.663988 -1.8024062 5.771712 1.26017 -1.8114108 -3.53058 0.9150363 2.208441 -2.1499412 -5.2045436 -1.2597702 -3.2606447 6.3916945 -5.384943 3.7036252 1.4765927 0.42014533 4.033456 2.1631944 -2.225816 -4.1690416 -0.5304154 7.0181065 -6.5506387 4.640692 3.107885 -0.5441417 1.494618 2.9138243 -0.03029837 -8.31096 4.305517 6.4136767 4.94203 -0.09863995 -3.4917777 1.5948143 3.572332 -1.4245481 -0.18208937 1.0020424 1.6391926 5.5577984 -6.8825645 -1.6509603 2.9915879 -7.676091 2.0262072 5.84103 -3.4669342 -9.581682 1.0359979 1.2595919 -0.41964126 6.346908 -1.0607562 -1.9217248 -6.5058584 -1.3250811 -0.74188983 -5.1569333 -2.8273242 0.87893033 -2.6295502 9.972355 3.6731791 -4.276638 -4.6668468 -3.3926013 -1.0485524 6.494192 -2.2221434 2.0758564 -4.730045 1.1821907 -0.5601448 -5.0419636 0.6054236 4.566236 1.9354777 -4.810833 -3.025288 4.792265 -0.5660363 -5.5225224 1.351362 -1.1086053 0.18614888 6.783526 -0.45083523 -0.6492265 -1.5327612 -4.9941683 -2.3660352 3.1693194 -3.2076156 -0.74736047 0.56168425 5.116013 -8.42018 4.2812905 3.125491 1.8590331 1.2712319 -2.1437545 -0.7051853 4.6575274 2.4880745 -3.424082 6.4292912 2.0799155 -0.8356738 3.7331762 1.9854907 -2.1292994 0.18734714 -2.8029752 -2.4181821 6.368337 -10.602048 -4.8673496 -2.654733 -3.0913408 -2.1012866 4.4799643 -5.5042877 1.6958958 -1.6340967 3.4819891 6.7079787 4.5217514 0.20749879 -1.3315208 0.53043365 -1.2543108 1.2441443 -0.64186776 1.65993 -1.5001444 -6.7152505 -2.452539 3.219673 -3.4756448 -2.2903771 3.837528 1.7364013 -5.1825895 -0.18003526 1.0128392 6.904292 4.0094614 -0.13889864 -4.0424137 -0.28103283 4.9469566 -4.115536 0.783166 -4.0280848 -1.7565057 0.27029765 -4.340846 1.6062796 -8.132087 -2.7255623 -2.8268542 0.42477813 1.759969 5.231936 2.4507143 -5.0883183 -0.00752379 7.87757 10.369908 -7.908762 2.6933422 5.5246563 -2.678501 -1.0388204 -9.37162 -8.258559 -4.7290435 6.2737975 2.9848967 -3.008013 1.594529 -2.2136526 4.9454923 -0.77573776 0.572022 2.3824286 5.9849834 -4.4502015 3.39485 -3.0879676 1.9815172 1.0268078 -0.070833035 3.560394	Sertraline(1+) is an ammonium ion resulting from the protonation of the amino group of sertraline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a sertraline.
11348992	-1.5680194 3.5328686 -1.417425 -4.424954 1.6414411 -4.248234 -8.6380825 5.0113435 -1.8740113 2.6622577 8.046419 -7.823508 0.08854434 6.5546265 1.4614749 -2.879042 4.48071 2.627632 -10.570996 2.8420045 -5.105365 -4.7695646 -4.4573426 -4.551383 -1.8705376 1.3999308 -2.7308006 9.310082 -2.855923 -7.810605 0.7246171 -2.1064303 2.614811 3.6866927 2.066004 3.187396 3.720023 3.7981906 -0.31247386 -1.0746748 -4.017829 0.96668416 6.9871416 -4.690795 -5.915683 -2.150677 4.9003115 -3.9446545 -1.4609344 1.5381528 5.876861 -1.0599272 5.9410486 3.0127537 -0.8558564 3.825294 -3.1242707 -2.150822 -4.478025 -0.12612624 2.0439284 -4.010096 0.636755 7.9680037 -2.545429 -0.121402994 0.94327027 1.4243279 0.4851045 1.281804 -3.1559517 0.65958583 -3.876257 0.8019262 -0.9982015 0.6737333 -0.93724906 5.806401 5.6947722 7.145125 0.45821968 -1.7829468 2.6351576 3.1109142 -1.3980664 -2.3743677 3.4732683 -0.3656119 8.991744 -3.8673 -0.7067939 -3.9067786 0.52310884 0.09235379 -0.9907001 3.1002624 -1.7762798 2.5571253 -6.3376336 -0.56354886 -0.9126576 -3.9227035 -4.8946705 -2.2719297 2.6140156 3.234425 1.1096715 -6.0117874 -0.82567656 8.071807 -3.3909776 -2.9038029 -4.5930004 -4.670778 6.8647747 -3.6853352 4.0337086 1.1318799 3.134921 7.6786933 2.7012959 -1.6773813 -5.4932094 -0.07137242 6.976256 -8.30478 8.103316 5.3808074 2.8138328 4.852803 3.3343377 -0.09712082 -8.078057 4.186 9.220504 4.3124504 0.26063022 -0.6264001 7.95958 5.6926265 0.029090617 1.4174354 2.3894117 1.6823943 6.914322 -10.805282 -5.2345276 6.2188435 -7.793141 0.13944717 5.485039 -3.877638 -8.523539 0.23284523 0.18239063 0.020340601 4.5418396 2.6336641 5.26838 -6.3057046 -1.950856 -0.5553293 -6.705305 -4.941132 -0.22197205 -3.4919963 15.009601 5.2101717 -5.417702 -1.6547036 1.2795799 0.2727155 5.309665 -1.3750732 1.8241847 -6.168585 2.7849848 -1.3611772 -5.9425564 -1.223292 4.2601733 0.27799058 -6.271958 -1.933271 7.8195925 1.8704937 -8.970051 4.1846833 -1.865375 -0.40933663 12.819965 -0.14082587 -1.5710285 -4.1607995 0.24261624 -2.5694647 2.266151 -1.6987867 1.1205919 -1.2658311 1.2138729 -5.5332155 1.8837087 4.302231 -0.35807925 2.482246 4.0521984 -1.4501811 6.838992 3.2553544 -0.7408175 4.8352003 3.0823307 -0.8546228 4.2905064 1.081456 -2.6277065 1.1487932 -1.0489517 0.12924558 5.2430882 -10.992647 -8.816043 -2.799367 -6.1852207 0.5978656 2.794318 -3.6274903 1.8060036 -0.961135 0.20294774 6.9255023 1.0281875 -2.827989 -1.0192726 1.6169094 2.018393 1.5480777 -1.9494932 -1.9105461 0.8364403 -3.4915164 -6.169737 1.7291864 -2.3308103 -3.5891004 4.4140058 2.0194 -8.032009 -1.5224693 4.565065 4.900812 3.9924116 -1.6072135 -4.507125 1.9741538 4.195102 -3.923265 -1.3586205 -6.1870394 -2.672369 -0.54265356 -4.754359 3.833198 -4.156966 -3.351001 -1.6300225 0.005770106 2.6423483 1.6184659 1.397135 -2.4051821 1.6960332 7.9972386 11.776417 -4.23032 1.2210066 5.6333604 -4.43857 0.0719623 -7.5159936 -7.0662518 -3.432242 5.690619 2.404914 -0.9638836 -0.48559576 -2.3358183 4.9015765 0.7989603 6.406478 2.1058369 8.246548 -2.7105615 0.8795432 -5.793232 1.8866351 0.77632433 2.0627084 3.88537	{2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(imidazol-1-yl)methanone is a member of the class of oxazolidines that is 2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidine in which the amino hydrogen is replaced by an (imidazol-1-yl)carbonyl group. It is a member of oxazolidines, a N-acylimidazole and a member of monochlorobenzenes.
173566	-0.920644 2.146756 -3.1010635 -2.415607 1.2132264 -4.163489 -1.791983 3.143707 -4.8842897 3.7717469 2.578199 -6.5947194 -0.1718056 -1.9775369 -0.026733413 -3.0611353 -0.8452825 -1.0131863 -7.264372 2.5672054 -3.2661915 -2.782559 -2.2573004 -4.691762 -0.3932571 4.007433 0.41068187 1.855411 -1.1213562 -6.138422 0.5258514 -0.37793607 -0.5530253 5.1427608 3.536199 1.6729221 -3.1952584 4.8423643 0.8328348 2.9892018 -2.5715785 -0.8684556 -1.9451903 -1.3665979 -4.6632085 1.543599 -1.0644141 -0.2992058 -2.0136983 3.1048553 2.0221632 -0.31505418 1.0146776 1.5665873 2.114943 -0.49699885 0.9584518 -1.2598773 -0.91390646 -2.6647978 -1.2197434 -1.957808 3.8058212 4.127932 -3.3259034 2.5123818 1.8818246 0.79381984 -1.5444428 0.8259703 1.3922939 2.3229556 -5.127844 0.760075 -2.7532842 -0.7089562 -0.4448294 0.065079816 1.9710183 4.08587 -3.662375 -1.6266242 -2.7380893 3.29004 3.104735 -1.52473 1.1684358 3.252932 2.4820986 0.47002175 -0.5610356 1.421279 -0.98393524 1.4568961 -0.8200426 0.53308374 -0.7896621 -2.3706496 0.6952212 1.4030195 2.0115826 0.5013545 -1.6193173 -0.8052324 -0.90104675 -0.23660666 0.46456444 0.53993756 -1.0481073 2.4187212 -2.967188 -0.37245703 -4.855752 -0.9921597 1.6972604 -1.212568 2.7944734 3.786128 -0.47693628 4.7144766 2.3491776 -0.38369882 -2.3751228 0.70417804 0.20628795 -4.448713 5.3173523 5.1033254 -0.17205451 1.4398612 7.2591596 -1.3473423 -3.6208847 4.1406846 3.3273592 -0.93934643 -0.97610223 0.37635842 6.4682264 -0.94276386 -2.612302 -0.4140409 1.1214889 1.7671354 4.4486356 -4.7171955 -1.8309193 3.6968808 -3.823146 1.2554156 1.9520155 -1.0529314 -2.3730345 1.5034983 -0.8533909 -0.32942396 4.4101295 1.819546 3.5414546 -1.638948 -3.5741327 -0.6385751 -2.090223 -2.4422245 2.0545433 -2.8776867 5.9829288 4.517234 -1.3113899 1.4519813 -0.39123595 1.9623144 1.7067205 1.3673385 0.62745976 -2.0498605 6.416708 3.2187614 -6.5765934 -6.027375 3.5193243 -1.679123 -3.9823 0.00839404 3.7875664 1.9130728 -2.32642 0.42212242 1.7236661 2.146304 4.9596844 3.9009116 0.17667994 -0.776468 -1.6779822 0.6264563 1.3373284 2.0852768 1.5329672 0.14366208 -1.9276054 -2.3839552 0.32999453 0.6199982 0.7046486 -2.0990586 2.4517024 1.3212154 0.94683874 1.5797628 -0.4362489 2.939205 2.3407938 -1.0920209 3.6505187 1.2719588 -3.0381107 1.4245008 2.279211 -0.12938955 -1.345225 -0.16598204 -2.6294267 2.2052934 -6.3793216 0.48976696 -2.6664057 -0.14138198 -3.1615777 2.7716956 0.23884234 2.628694 -4.7489514 -1.2694168 1.1733934 2.7675474 1.9724251 -0.9403637 -0.35411614 -0.88547117 1.0612056 0.85939395 -0.31430644 0.27310237 -1.34278 -1.7228 0.64095545 -0.76893187 -2.2580228 1.8578267 4.702296 -0.05031668 -0.20579268 4.126333 -0.8243221 1.245602 3.1799622 -4.595637 0.821137 -0.9800422 1.0978241 -2.9097533 0.13744351 -0.80189246 2.3962324 1.7670131 3.728091 1.4392338 3.5033593 -0.009238731 -3.7793093 -0.26336062 2.4862893 1.8977602 3.5608761 -0.20614436 -1.7085798 -0.52202475 0.009341672 -2.362727 -3.187308 -2.0939488 0.21553232 -0.58695877 2.9510741 -0.9970469 2.106231 -0.056995407 1.7650747 0.06514317 4.4981894 -2.1387866 1.986665 -1.6431925 -0.6579865 -5.6264634 2.3926244 2.5839539 4.4495144 2.307988	N(5)-methyl-L-arginine is a non-proteinogenic L-alpha-amino acid that is L-arginine substituted by a methyl group at N(5)-position. It is a non-proteinogenic L-alpha-amino acid, a member of guanidines and a L-arginine derivative.
31370	-0.11031669 1.6264406 -0.23004594 -0.9187013 -0.5896943 -0.9307555 -1.6750607 -0.32317567 -1.1992371 -0.029791437 1.8016746 -1.5155286 -0.49683514 0.21142678 -0.35557514 0.57608575 -0.49381125 -0.5318023 -3.2788846 0.9607602 -1.9876627 -2.020203 -0.56969625 -1.150466 -1.2526267 0.511465 -0.44168904 1.9506576 0.24297352 -1.3190905 0.14612281 -1.5354961 -0.38975164 1.6076499 1.4377847 1.5894208 -0.4880425 1.2367443 -0.6008568 0.68757445 -1.0729702 -1.4349412 -0.33095026 -1.0320287 -0.7692721 -0.11876711 0.5453975 -0.6380723 -0.109876126 1.303871 1.1700299 0.46297157 1.1903334 0.4465354 0.9427394 0.96966195 0.68751127 0.39068258 -0.7419757 -1.0004809 -0.42186922 -1.803854 1.7096142 2.4538286 0.14585239 0.19310641 1.5542598 0.3250302 -0.33322775 0.32171032 0.18632127 2.0445561 -1.1500354 -0.22891326 -0.7720575 -0.057011425 0.17393777 1.0929606 1.155427 1.5844314 -0.6855942 0.2590642 0.1930832 0.7794441 0.43823075 -2.0584269 0.8539474 1.0389361 3.0626843 -0.053448856 -0.2946604 -0.44306022 -0.052647352 0.038131885 -0.7771314 2.0685706 -0.798332 0.8310962 -0.45305672 0.5987926 1.706926 -0.533897 -1.3407259 -1.1789874 -0.003116846 -0.30197477 -0.9354421 1.0792834 -0.68261665 1.0501381 -0.7239855 -2.3340511 -1.1615248 -0.36678487 -0.026474368 0.01695523 -0.63796854 1.2630037 -0.28053093 0.61511445 0.5124469 -0.19505285 -1.3647115 0.15444589 -0.08456023 -1.2925347 1.6116878 1.6343471 -0.56287867 0.20623358 2.0446544 -0.7540403 -1.913064 1.517095 1.0528871 -0.014604263 -0.002042253 0.352409 2.3025715 -0.5651405 -0.46135598 0.02947262 -0.9035069 0.30572686 1.0069516 -3.002657 -0.46109036 1.298039 -0.8710522 -0.054604687 -0.40698922 -0.3865747 -1.7465987 0.80293787 0.52266914 -0.020526975 1.4483755 0.89009196 0.20215523 -0.34169096 -0.6881114 0.27564144 -0.6534991 -1.7639772 0.1066962 -0.41616535 2.3089552 0.76513666 -0.6298872 0.5772129 -0.70200145 1.5816876 0.3985472 -0.58537793 -0.49240333 -0.99540216 1.9041799 0.62055767 -1.5649881 -2.1329973 0.26947322 0.46824175 -1.6260747 0.06213974 1.2097468 0.92543614 -1.2233404 1.117885 0.6453101 1.1968567 1.0794561 2.1605315 -0.100474976 -0.7396332 0.22372177 -0.20463273 1.1915514 0.19514507 0.06860913 -0.09834447 -0.009614072 -0.16330795 0.7109794 0.6814686 0.6734226 -0.46091342 -0.055779636 -0.01936537 0.28531957 0.09023291 -0.0439126 0.16862345 0.5317124 -0.55040586 0.34409192 0.1736239 -0.9501455 -0.2503497 0.33464336 0.12313224 0.13920225 -0.28557742 -0.12417404 0.870264 -1.8115247 -0.092541195 -0.34494036 -0.6280999 -0.4126476 0.5890271 0.9948884 0.8796427 0.010394119 -0.4231076 1.4760338 -0.33828327 0.98428816 0.10361313 -1.1057811 0.057560146 -0.6837783 0.75334287 0.8622539 0.5545873 0.9867732 -0.42087233 -0.35073876 0.17500934 -1.3848914 -0.13487032 0.88964045 0.47822738 0.13277447 0.67488337 -0.50240207 -1.4091061 1.05159 0.37948978 0.1214681 0.53959316 1.0662471 0.10563691 0.2293509 -0.072417706 0.62676764 0.3113268 1.0589571 -0.8330651 1.2531912 -0.54781306 0.32117128 -1.0261647 -0.60624146 -0.009556055 2.773208 0.15486011 0.1507976 0.06898509 -0.309114 -0.5343831 -1.444917 -0.46089488 -0.21938819 1.1968101 1.6397665 0.5991219 -0.5807318 0.15571977 0.5997061 0.25185987 1.2439747 0.96980375 1.2485888 -2.6407342 0.22560114 -1.3115637 -0.24829727 1.3620759 0.39085713 0.4302337	1-chloropropan-2-ol is a secondary alcohol that is isopropanol in which one of the methyl hydrogen atoms is substituted by chlorine. It is an organochlorine compound and a secondary alcohol. It derives from a hydride of a propane.
11954193	0.17606726 4.8087716 -2.5021198 -2.4264042 -1.8942759 -8.075773 -6.8797045 1.7862552 -0.64399564 4.453225 6.203151 -6.7334757 0.55176127 10.956865 5.9268513 0.23620024 6.951252 0.61293167 -8.850299 4.0991726 -2.2000477 -7.792859 -5.8359437 -4.41597 -1.5236677 1.1702665 -0.7348528 11.099893 -0.6997058 -2.66729 2.6169097 -3.3729422 4.26865 4.0548363 2.263818 0.85785735 0.4121006 4.364512 -2.3116736 -4.198967 -4.3643513 3.198707 5.522162 -4.9804688 4.485651 -6.1329465 6.3057027 -5.3017044 -0.2856681 5.29679 6.1477566 -4.341395 5.7094445 3.0716965 0.8558824 5.547366 -7.134169 0.95061296 -1.9348863 0.1428069 0.7372533 -2.6834178 -5.728761 7.539304 -0.80771655 -1.8194162 2.5674007 2.4525237 0.16721454 1.3281634 1.3689294 0.09231448 -0.5410594 0.5110926 1.5601867 -3.46572 -8.254252 11.622863 8.671905 5.2797728 0.6042473 -2.163761 1.4920692 2.663735 1.7312192 -4.1762085 1.342986 -5.79547 11.755593 -4.0747623 0.38836038 -3.19288 -3.32639 0.5349023 -1.425835 1.7062899 0.9898662 1.6212491 -4.973578 -0.941252 1.5185035 -10.011707 -9.601105 -1.8491654 6.300618 3.6583316 -2.3564677 -6.1824474 1.7257447 2.37589 -3.2671502 -0.8150103 -0.6660632 -1.0155091 9.545417 -6.0188117 0.21326923 -1.467806 4.726775 8.653145 2.603552 1.359387 -3.3675478 -0.86677873 9.072564 -10.770399 6.2748904 6.0478034 -3.7459166 4.172123 1.0425413 1.410268 -10.440269 1.647227 12.9293 6.9755845 -0.16264318 -1.6157136 5.3448634 8.112372 -3.5540326 -1.1074426 0.4417251 4.3315854 6.1605854 -8.895221 -2.6790519 0.17498744 -8.994931 1.4579964 3.6330252 -2.408333 -12.423743 3.4162524 0.43145996 0.23004374 6.126065 0.9411557 0.6971152 -7.6448607 -4.0198627 0.6463498 -1.7598546 -5.579804 2.2881124 -0.9953467 10.955686 4.6502976 -4.2636786 -5.6554046 -1.6667047 3.0958989 5.847801 -2.3312383 -1.1596769 -1.7336205 2.8287375 3.9059622 -3.03174 5.5891266 1.3368218 0.19026753 -10.104181 -3.4430408 5.1450152 -1.2941468 -6.21012 2.0622904 0.555725 1.4740973 4.973535 -1.1404402 0.29353476 1.1052766 -4.189474 -1.5064592 7.126984 -2.1430743 1.0079126 1.7802908 3.6913726 -7.370688 3.0703065 5.374105 1.3376697 -0.5079769 -0.295026 -2.7056515 3.7924042 3.3698401 0.10634817 4.366434 0.08546111 -6.41067 4.162509 2.6006496 0.578583 0.1848045 -1.2224565 -1.343505 5.441007 -7.389851 -6.256745 -1.3739734 -5.2971344 -3.2658706 2.7346585 -1.9257007 1.7435262 -1.0298122 4.4887958 5.7299805 6.759501 -2.4858527 -0.60355365 1.3075943 -2.154387 2.619919 -2.8302684 -5.6508865 0.045543548 -7.3996243 -8.239598 0.9431188 -0.5686728 -3.2261078 2.2371805 0.6340413 -4.5664706 -2.331883 3.653816 8.430143 2.3898869 3.5487967 -2.4734304 0.83839226 4.9809394 -5.5095787 -0.46891028 -5.1129456 -3.1865938 -5.0990105 -4.397086 1.3104122 -10.678897 -0.49283594 -0.1311586 0.058868602 2.2834015 3.625206 0.6116298 -4.355166 -0.811692 10.546009 9.201945 -5.2829294 2.3868601 7.066392 -1.6285752 -0.9634052 -14.382755 -5.5337124 -5.533331 8.270114 4.97576 -7.572392 -2.4998958 -1.5651737 10.596666 2.6788683 1.6552709 -0.49917325 10.941905 0.17308436 0.5229683 -8.735807 3.799612 -4.817768 2.8914597 7.2271495	Glyceollin III is a benzofuropyranochromene that is 1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene substituted at positions 6a and 9 by hydroxy groups and at position 2 by a prop-1-en-2-yl group. It has a role as an anti-estrogen, an antifungal agent and a phytoalexin.
24826776	0.05198464 5.7861524 -7.3922715 -21.082907 -10.0248375 -7.2764463 -10.880559 11.462878 -10.089144 17.01621 17.271471 -14.49874 15.800822 13.76299 11.965343 -16.32121 14.32315 1.7580792 -31.487028 -13.599697 0.5400591 -12.791319 -6.5832224 -24.00679 -5.5412755 -3.4734182 7.1629705 40.338104 -13.014356 -14.81471 -5.3737354 -1.7427537 8.811333 5.6205535 19.172434 13.422137 -0.5217998 11.655166 1.5787212 0.2622478 13.342506 -8.938152 0.4907143 -20.535116 -17.056725 7.2452455 4.4758906 1.695925 -1.1107696 13.815566 16.956696 -7.666785 20.697826 22.815529 9.058742 -5.9610043 -10.793804 -10.206369 -4.4727793 -14.762803 10.218006 -14.498811 0.14924037 23.995829 -10.245359 8.633281 5.40466 -5.5358176 15.606728 2.155354 12.446999 7.5165634 -24.400185 4.2207704 -8.71717 -0.7516751 -14.864602 10.102078 14.512379 -5.8506737 -12.418549 -1.8220097 -6.2434597 10.086682 3.2832863 0.0429675 2.2573218 -7.9329276 18.202736 -5.9601674 -3.6847324 4.566868 21.214014 2.6094925 1.2993218 0.74732256 11.057576 2.1214163 3.0322793 -3.1050165 5.1385818 -6.717189 -20.248646 -11.089561 -7.8738527 11.489309 -1.2598152 -5.681926 14.277333 5.8505898 -8.784256 5.0238347 -27.242054 -5.1170697 -4.689083 -12.584954 -8.163377 7.2050314 13.053396 31.579935 21.199652 3.627888 17.908335 7.781324 8.753479 -36.524536 19.80651 20.58233 -5.331709 19.254465 16.383144 -5.047113 -24.283464 11.7362585 24.079178 -2.8444538 -5.992692 4.1444664 40.2654 23.800241 -19.168337 -0.70288634 -4.443288 18.905422 16.642214 -53.738285 -6.97512 5.255109 -34.190887 4.8798556 -7.796367 -4.4904575 -42.419155 16.932232 7.1685743 -4.461195 14.995977 26.091469 34.072853 -18.95433 -33.09009 9.693063 -5.331406 -23.393984 10.708432 -3.3680458 7.4314866 26.20055 -15.781612 2.9227018 6.621735 21.355116 0.42240435 8.847881 -11.972098 -8.480267 26.707994 19.042929 -17.276241 -13.119802 6.003836 -0.48816797 -20.56346 -3.858876 21.639023 5.2487535 -16.182709 4.263796 0.23628892 7.310047 5.1490955 27.41591 8.735847 -9.512263 -0.5888822 2.7687294 17.184036 0.37220082 4.9860516 9.329812 -0.43812847 -4.378016 12.083645 11.95509 -4.8184824 -6.4908032 6.9957633 -10.434603 10.791557 1.1831012 -16.314007 14.151044 2.1915221 -21.109776 13.110764 -6.582319 5.832902 -1.2762386 16.974773 -7.2301335 0.5798713 16.791138 -19.141857 8.53647 -33.04943 14.242392 -2.960255 3.921218 -0.000792861 3.3390465 5.832221 9.327604 -8.582426 -14.605029 6.2858963 3.8662798 6.5268097 -12.937968 -8.170098 -19.100658 -3.5277803 5.519171 -1.9265623 -8.414757 -5.958377 8.13514 2.2471254 0.32726595 -10.511185 21.793447 7.7096663 0.7303038 3.2660987 2.4773448 1.4991909 -8.895924 15.212193 -16.336046 -6.085419 -10.88581 -3.5080287 -26.923306 -14.426429 4.2096324 -3.7937193 17.486732 8.231644 8.719136 10.795884 -2.0605295 -8.477906 -7.7533774 10.74631 15.531769 4.2959266 13.138522 1.516073 8.6974 10.861139 -2.4892507 -30.396294 18.370235 -18.063358 -1.0646952 17.384623 -5.4838395 -0.07645939 -3.6828892 27.349535 17.846262 19.729612 10.837309 15.749727 5.3506036 -0.34320828 -15.421023 8.164793 9.912741 6.3106165 5.1687875	Menaquinol-10 is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of ten isoprenoid units. It has a role as an electron donor.
135415867	-1.5712749 10.716233 -4.7673526 -5.342649 2.0147002 -6.918317 -12.53377 6.9334264 -5.017449 2.8279274 8.310154 -11.202504 0.92668337 13.807866 4.323008 -5.6053786 3.8645616 3.6901355 -14.448312 6.4907866 -7.032339 -1.4796821 -1.8803798 -10.865346 -1.3758838 -2.5416641 -2.5989935 8.3599 -5.1829767 -7.7035165 -1.0509862 0.07992922 4.057329 6.342344 1.9298725 8.436153 3.8032572 3.6558566 0.9698695 -1.3110191 -2.3738806 4.4496856 2.1406069 -6.4382167 -4.243762 -2.775123 12.080193 -5.3758354 -0.9716141 3.351527 10.534981 0.35581648 3.6826167 7.1182613 -3.9218075 -3.2694337 -4.1575828 -9.906062 -8.095825 -0.42289168 -2.4927619 -1.7395592 -1.9747547 4.8726735 -2.3798394 3.9531069 -1.8407807 1.3003047 -2.496555 6.677119 1.109479 0.935745 -3.4966497 -0.18128856 -3.711899 -0.9337974 -6.553065 11.393405 10.913741 11.579414 2.1515067 -6.5434713 4.6554303 2.7522662 -4.3349094 -0.48529536 2.665785 -0.8386034 12.277387 -5.864559 -4.0723743 -9.772886 -0.20764339 0.010750975 1.3620007 2.9642532 0.5086388 -2.5408394 -7.246661 2.6016562 -5.433351 -5.9255266 -9.400154 -3.7270553 6.971805 1.8279024 2.6655495 -4.6443706 -0.17774034 4.578826 -4.1022806 -5.40041 -8.114133 -5.255452 11.227067 -5.979003 4.887023 2.7973337 3.64066 10.220758 4.435197 -2.3320312 -11.721733 -2.5098946 13.221945 -8.338752 11.019356 8.940645 1.475748 2.7058444 9.648871 0.69553936 -13.462494 5.5090938 13.280566 5.598767 -2.0213568 -6.986526 4.6273866 9.95867 -3.1850965 -2.3027308 -1.081055 7.4283996 15.02639 -8.794935 -4.0955014 5.3532367 -10.145826 2.734216 14.286529 -6.3858423 -18.564344 2.5446353 -3.0812151 -2.2544622 6.493503 2.3634872 2.3342054 -12.279828 -2.0720174 -1.5863423 -10.316352 -2.9949114 9.730752 -7.44379 16.925705 5.7632055 -4.525852 -3.43963 0.46217877 -3.777109 11.601538 -3.3501544 5.5266414 -4.380496 7.7055397 -0.0067631262 -6.313182 2.1386237 10.627224 -2.3710632 -6.903781 -2.7104807 7.0553083 -0.42613098 -9.239099 6.5362325 -2.3445396 -1.5372177 12.310667 -3.1029367 -1.8324773 -3.8395095 -7.9935093 -4.1220117 2.1739745 -2.0082657 -1.318931 -1.2877289 1.9539317 -13.86357 -0.23125876 5.263216 0.6104724 4.4602866 1.4318833 -5.1276984 11.341547 4.52524 -2.5393746 12.732474 6.039871 5.9191933 10.128257 4.1032763 -2.7097104 5.5311637 -1.8674978 -4.612092 2.5453753 -16.52494 -11.568994 -5.3697157 -14.130421 1.1737771 11.416029 -7.2069983 3.185626 -6.6009965 0.5456383 13.376513 3.256935 -5.117019 -3.7060978 0.97957915 -0.9147398 1.6546999 3.595899 -0.55191743 1.7653344 -12.243262 -7.5879107 0.5280168 -0.3648738 -6.1378746 9.630745 1.0456673 -6.7541175 4.447746 5.8074 7.1734457 9.049725 -2.611328 -7.0328298 -0.40619144 6.3646297 -8.343278 0.93675524 -12.681341 -0.77170885 -4.520489 -11.95735 6.8324723 -9.936381 -1.4219406 -3.5484195 1.5524611 1.783914 7.22067 4.6577845 -1.3238275 2.6372166 12.568167 18.00911 -5.9113307 5.339243 5.3220353 0.2830842 -1.8701273 -9.680598 -11.856428 -5.805122 11.109002 5.937066 -3.2663877 5.879148 -2.466044 7.2110977 -1.4140043 2.5727699 1.8720195 11.512245 -5.5822387 4.7862334 -6.495157 2.1012073 2.5874312 -0.038119793 6.954426	Azilsartan is a benzimidazolecarboxylic acid that is benzimidazole-7-carboxylic acid substituted at position 2 by a methoxy group and at position 1 by a 2'-[(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl group. Used (as the prodrug, azilsartan medoxomil) for treatment of hypertension. It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a benzimidazolecarboxylic acid, a 1,2,4-oxadiazole and an aromatic ether.
160596	-2.666741 2.9329922 -1.2699525 -1.3072778 -2.1032748 -6.0762086 -4.5130873 -0.79383504 0.99501806 0.9138937 8.575952 -7.6475525 0.030783057 12.325935 5.9236403 -0.6112796 6.978445 0.6557454 -12.2080345 4.961213 -0.95438945 -6.5965543 0.7968221 -2.6893408 -0.64411116 -0.7046801 -1.9238613 9.634837 -1.825666 -2.7935212 1.5644971 -1.8097582 3.9226608 5.521812 1.5976428 3.7002578 -0.9144306 3.1465564 0.26168653 -2.9744947 -0.9220375 3.116319 -0.07190877 -8.627146 3.4539304 -4.544111 6.2047634 -5.459361 2.53749 4.0969768 5.4487386 -2.9977918 3.5247362 3.7845855 -0.9384658 5.2727757 -5.8758097 -1.9977256 -3.6773825 -2.3844771 -1.2423888 -2.1080863 -4.5947666 5.3370852 -0.9894877 -4.2014503 2.9466052 3.6008234 -0.9310786 3.562407 1.3979667 -1.2677112 -1.6143692 1.1608865 -0.62228984 -2.613832 -5.8880906 10.775404 7.390358 8.008416 -0.15949114 -4.0480914 -1.0332189 1.5576832 1.4317479 -2.493851 -2.3145719 -5.2309723 10.36429 -3.8970435 -1.4898788 -3.6568282 -1.1390793 -0.32375616 1.5826246 3.8613236 2.283711 2.0533829 -2.8100495 -0.024388418 0.044181675 -9.522865 -7.1452513 -1.6973106 4.143668 3.2895463 -0.31330013 -7.5322833 1.2628362 1.7708495 -4.6002026 -0.8018542 -2.1841967 -1.2187597 7.8007283 -2.3542886 0.193464 -2.748207 2.6586242 5.6792803 3.9250176 0.5938714 -3.5565171 -0.73452175 7.916021 -8.452503 6.468549 3.774209 -4.8834295 3.5990746 1.4241983 0.93769467 -8.496434 0.38741672 10.836575 6.298979 -0.12844609 -0.55124086 3.9359078 9.288031 -4.1804748 -2.1064699 -3.7670865 3.1788304 6.50896 -6.2791615 -4.088749 -0.18650162 -4.945444 0.31841087 5.3347473 -1.9708179 -13.891838 2.9636054 -2.363488 3.2892034 5.2566395 0.11532284 0.30706424 -7.2365084 -3.6552877 1.286188 -1.9191624 -2.9799018 6.42217 -3.3255668 9.616766 5.5755243 -4.1415644 -5.276663 0.32199773 3.4147844 4.2472057 -3.074563 1.0230042 -1.9605235 2.8559077 2.4838688 -3.463051 3.2612772 1.7592407 -0.5138341 -8.501261 -3.2115974 3.9657664 -2.549231 -7.778053 4.7025385 0.28760034 1.8150234 2.9235466 -0.8853838 1.650126 -1.113224 -3.3543177 -1.3043089 4.8098006 -3.640564 -0.39425576 -0.46072668 3.1692557 -4.76184 2.7012784 3.9917302 0.54770255 0.8820375 -0.6467713 -1.371515 4.1505914 2.9544454 -1.8495597 4.795393 -0.9199422 -3.383205 4.712959 0.24905193 0.03323087 4.5484905 -0.9159707 -0.01952023 4.057251 -7.417603 -4.247251 -1.1986592 -4.1232862 -3.3679447 5.7933245 -2.6343505 1.9618255 -3.5145144 4.1968155 7.9484906 1.7723329 -3.3033938 -2.1976047 0.74362284 -2.0948694 0.07856168 -0.677516 -4.905542 -0.22752793 -4.424104 -5.380786 -0.015051648 0.009220753 -2.235142 2.681965 0.6493896 -2.5014725 -0.9917831 0.89713067 4.47779 4.2399673 0.4733701 -3.6825912 -0.17430979 2.4893196 -4.0941067 2.3988597 -4.4065814 -2.7645636 -6.0383244 -4.808076 4.3411045 -5.7177606 0.109135345 -0.50840735 0.6380556 0.7014852 2.4905276 4.2198815 -4.581247 0.32863057 10.58577 8.451387 -1.8581834 4.1197324 5.9391932 1.7683635 -2.5853674 -11.837503 -6.231217 -7.378685 6.796218 5.8106976 -5.142208 1.423887 0.0041629076 8.250679 1.0536004 1.3316402 0.24633124 9.821354 -1.4426558 0.98591256 -5.7873945 1.2460082 -2.2921355 3.2070787 6.5743976	Fonsecin B is a naphtho-gamma-pyrone that is fonsecin in which the hydroxy group at position 8 (meta to the methoxy group) has been converted to the corresponding methyl ether. Found in Aspergillus fonsecaeus. It has a role as an Aspergillus metabolite. It is a naphtho-gamma-pyrone, an aromatic ether, a member of phenols and a cyclic hemiketal. It derives from a fonsecin.
428	-0.013608102 1.0202749 -0.770153 0.017006725 2.7815163 -1.7188494 -1.7475863 1.9721733 -0.8244891 0.96071696 -0.2753997 -1.6243534 -1.2898419 -0.84730995 -2.1440825 0.51288867 -0.34514958 0.013056971 -2.9796576 0.053607456 -1.1154592 -1.1005161 -1.7081661 -2.0001354 0.43059433 1.3059423 -1.089123 0.81721413 -0.5001882 -1.153092 0.69598347 -0.53794104 0.48444355 1.183604 0.77441967 0.22483166 -2.116466 1.8697369 -0.0470637 1.0854505 -0.1729928 -1.3130407 -0.84241754 0.42739713 -2.5842144 0.17726961 -1.1554265 1.8456999 0.093932 1.6058892 -1.1024181 0.17761546 0.565527 0.7327142 -0.41283607 -1.0817785 2.0465667 -0.6976401 -0.12371102 -2.728278 -1.3882868 0.08455956 3.1633954 1.4408323 -0.26038545 0.37691945 0.43613243 0.9057914 -0.6509951 1.0700814 0.23937532 1.0780367 -1.8926841 0.389521 -0.90801597 -0.31478557 -0.5373484 1.5024474 1.1981359 1.7984264 -1.9970034 -0.38177934 -0.68455094 2.44008 0.7281783 -0.42826182 0.87996316 1.1253707 3.1331172 -0.53119683 -0.75683606 1.2669233 -1.2028046 0.33470294 -1.5554312 -0.4879624 -0.43417847 -0.4898751 1.1658409 2.2652297 0.81318223 1.6418297 -0.2226974 0.07782995 0.033231646 -0.36192194 1.3653531 0.052304134 0.8482962 1.5409547 -1.5678637 -0.01529862 -1.6575775 -0.3396709 1.2770224 -1.5447314 0.47293714 0.20912844 0.7433908 1.4359494 1.2580422 0.83369774 -2.858223 0.4532903 -0.5375323 -1.9083526 1.7885153 1.7333901 0.3504474 1.5305883 2.6550586 -1.113439 0.13050602 2.200887 1.5361876 -0.30458707 -0.178978 0.7498451 3.3111787 1.0064862 -0.6981633 0.10467314 0.69962764 1.5194765 2.0037713 -2.2982137 -2.525562 4.1909676 -3.7505853 0.92351884 1.822717 1.0846885 0.036621675 0.5474607 -1.7363477 1.6253048 3.4976676 1.8746496 2.3541093 -0.4798525 -1.5355284 -0.34716475 -2.2564933 -1.4897956 1.0893322 -0.8168688 2.444589 1.0941063 -0.24045518 0.58845645 0.7151731 0.85500014 0.60607356 -0.93711 0.3167609 -1.1317235 2.8836465 1.1211997 -3.2151809 -3.1995416 0.73456526 -0.22193195 -0.7004436 -1.5311072 2.9031367 1.618063 0.7582228 -0.82283074 1.0417156 0.9830133 2.6362252 1.9763155 -0.4501143 -0.6480658 -1.5951334 1.273555 -0.84894305 1.875053 1.0891469 -0.4002174 -1.613564 -1.7056446 1.27632 0.8200313 0.5469134 -0.5416913 -0.6005176 0.66620445 -0.44236743 0.18752278 -0.8468167 0.50361574 0.40322563 -1.2658395 -0.074489295 0.6782731 -1.2098734 -1.2589077 -0.013557479 -0.12854177 -0.028639428 0.2114538 -0.005274266 1.6446922 -3.3532429 -1.2681164 -2.0384512 -0.5159892 -1.0455189 0.53553265 -0.6219486 0.75169384 -1.8084334 0.095146015 0.04563629 1.8516753 2.617189 0.19399157 0.4294088 0.25668108 -0.37633228 0.31255034 0.7725917 1.4267746 1.5605638 -0.6473126 0.6252029 -0.056074776 0.14179279 0.98643404 1.6895636 -0.14805529 -0.5404358 0.73906827 0.24355435 -0.7000037 0.7629318 -3.775862 0.007999301 -0.42396417 0.9161283 -1.1753393 -0.20443687 -0.7393039 2.5117025 -0.7209417 1.7678621 -0.06591485 1.5151364 -0.0076919496 -1.6478727 1.207317 1.1526346 -0.52270204 1.3850027 1.5173956 -0.45267147 -1.5976017 -0.12033823 0.3343296 -0.10241915 -2.593854 -0.3198145 -1.3200475 2.5577939 -1.6363093 0.72542036 0.6901193 0.4092516 -0.27735826 2.1931996 -0.44023734 1.779063 -0.35642883 0.6854366 -2.699031 0.49894822 0.6094249 -0.31598878 1.6467435	Trimethylenediamine is an alkane-alpha,omega-diamine comprising a propane skeleton with amino substituents at positions 1 and 3. It has a role as a reagent, a human metabolite and a mouse metabolite. It is a conjugate base of a trimethylenediaminium.
132282078	7.4428253 23.237425 5.580416 -9.206189 7.272332 -30.8357 -4.314592 16.620157 7.3827314 15.816628 17.267538 -16.308182 -2.7884364 11.331937 7.273794 -7.929371 10.316267 -0.051953644 -44.346222 17.92797 -22.573013 -24.109072 -21.970373 -22.670362 -21.27889 10.604845 5.1083684 25.020561 -8.856281 -16.77653 1.1545308 -1.3217074 3.981308 20.124546 29.170292 10.180457 1.0881174 26.86167 -1.4414899 4.0588436 -16.291052 -1.5718492 -5.0317926 -7.9629183 -22.14512 -0.4981135 6.282844 1.90524 -2.3133254 17.55987 24.408169 -1.3126801 16.760641 11.353062 23.403252 -7.418315 0.94217527 2.8775992 -8.129283 -14.346731 4.2705374 -16.561674 11.114756 24.261848 -4.193328 -1.8282057 6.1636353 3.1604986 7.305891 -1.5595475 1.0351471 8.387084 -26.281553 13.669099 -0.92290235 1.5864416 -24.254082 16.414854 6.7266107 8.949677 -15.636292 -11.751343 -0.644187 12.979166 4.512149 -4.614974 14.430624 6.6035943 23.808067 -14.931637 -3.9810998 0.52707237 10.759361 3.2707624 -7.410135 -3.181463 16.483522 -3.56507 8.2775 4.534596 15.3852215 9.943351 -16.842865 -2.8625422 0.21535502 2.5201766 1.0944433 -0.88266563 8.726989 27.486195 -22.385765 -0.85372823 -13.5652895 -4.1570883 19.553604 -6.900506 -5.9685802 5.7964063 18.812675 19.192987 24.372082 0.89554644 -29.710443 -1.9066497 15.307922 -35.360626 36.08228 20.729765 -9.513546 25.617153 16.591625 -2.200069 -24.406284 25.814209 35.670177 0.5620581 12.105937 0.9079006 35.12165 21.800648 -6.054994 -4.438856 5.2351837 19.15132 36.270233 -30.262579 -12.634697 36.474606 -31.47808 4.604309 19.705074 1.9477506 -27.8206 5.719484 -10.661916 9.185497 26.46225 27.493084 35.06702 -15.072541 -23.898338 2.5112975 -26.724754 -12.070557 12.676687 -10.500786 39.496426 19.544016 -20.59852 0.067920804 10.836984 18.793161 12.896702 -6.669346 -0.57904214 -6.765159 33.44213 14.191857 -7.852333 -8.094062 -0.7316603 -1.8167298 -12.371664 -1.2832173 18.658823 2.6813297 -2.4608555 -7.469107 4.814574 1.3335335 18.709053 18.44654 3.7852614 -4.648422 -3.500634 11.688109 4.4070177 -1.1055338 1.196845 0.5986999 -9.806734 -9.93852 16.093 20.987394 5.537084 -0.8012198 1.5804011 -4.759382 11.0084095 14.431363 3.5167859 3.6426923 -0.13034089 -2.646906 0.37443852 14.37775 -7.430996 7.16174 15.477479 -4.6511707 -5.3562303 -6.0881104 -10.668082 12.430307 -24.616318 -11.326537 -11.720882 2.2171712 1.3858013 1.7606685 0.450365 13.803228 -7.463229 -6.2863755 -2.6178198 1.9701239 25.635763 -4.1415243 -9.741196 -8.229051 3.829295 -2.0574236 -1.0369409 -6.156574 15.445518 0.9607382 2.327462 -11.320257 -5.551444 1.0875453 18.034964 8.367381 3.4821193 3.8141236 -0.0992612 9.076245 8.29728 -28.631199 -10.032433 -3.3793483 -6.354598 -12.613702 -5.647747 -4.511494 8.743683 -5.5364866 12.347829 0.66080976 14.311021 -8.018963 -2.949812 4.294332 13.492755 -2.668328 25.630205 14.727236 -5.341559 -17.023125 4.1253433 1.7722365 -0.7876247 -7.687764 -8.513822 0.05366139 16.583403 -11.689092 -2.0222163 -8.606103 15.576592 -1.3303086 16.000523 -6.358727 22.378275 -6.0417085 4.8609037 -23.77104 -0.24459171 6.9848733 9.628801 10.599736	Oscr#21-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#21. It derives from an oscr#21. It is a conjugate acid of an oscr#21-CoA(4-).
5723	-3.8633158 5.419088 -2.613284 -1.1722398 1.0666035 -5.1605477 -8.635667 -0.14405985 -1.7347839 0.3062442 5.4246335 -6.257884 0.23262742 11.764593 1.8336287 -0.64855826 2.210101 0.2245616 -10.109867 6.34098 -5.212188 -0.020259127 1.6216615 -5.7197375 -2.6446266 -0.72250074 -1.6150287 5.6574426 -0.47905397 -1.1614175 0.6980346 0.45644617 4.3759565 5.296714 -0.026742063 3.439069 4.0362983 1.0158917 -0.21107514 -2.8260407 -0.5561932 2.8087602 -1.7023221 -4.8039303 -1.1565969 -6.05905 6.0327587 -4.9587817 1.7124954 2.3141081 6.00159 0.7614182 3.025045 2.6924102 -0.7041281 0.5388662 -1.6491681 -4.602888 -4.628864 -1.0423902 -2.2748241 -0.33223078 -1.5802003 2.3837733 -0.3476656 -0.705699 0.9382645 0.5810742 0.4054308 3.8596876 0.63674474 3.213403 -1.1429257 0.5961735 -3.0683634 -0.4798475 -4.481003 6.6917315 7.626638 5.9209065 2.2550476 -3.8413281 1.6166735 -0.3418481 0.00085292663 -2.6812727 0.21674085 -0.41987586 9.411926 -3.0353456 -5.4524837 -8.563848 1.6511667 -0.50696796 1.5458491 2.2773123 1.7620064 -0.651839 -3.3061082 1.9309158 0.5752657 -4.8305 -4.6532516 -3.7713878 2.4310286 2.4285612 0.8514711 -2.1076813 0.6968282 3.179773 -3.091608 -3.7157466 -3.436605 -2.6054006 5.5170503 -3.6874113 1.385328 1.425385 1.4854202 3.1788242 3.9223275 -2.934423 -6.1313415 -1.1983142 6.0839887 -5.804117 7.919623 5.3365316 -1.8786829 2.0760105 4.616692 -0.14912812 -8.487458 2.1226501 9.205371 3.95161 -0.74717724 -3.1976318 2.014797 4.3941216 -1.8221059 -0.97665364 -0.51149565 4.886444 8.169879 -7.2218714 -2.0784395 2.098508 -6.1121435 1.7643242 5.849301 -3.269313 -10.811561 3.2560403 -2.096587 0.027948342 4.6466675 1.5913006 0.6225624 -6.841912 -0.7081848 -0.6541556 -3.85212 -1.2199922 5.330652 -3.9505777 8.898966 2.5503168 -1.3294926 -1.9347773 -0.7666478 -1.416938 7.3748946 -2.5795856 4.546157 -4.0110064 4.911496 0.29238883 -2.6035008 1.5962006 5.7314095 -0.0059386184 -3.4153683 -2.786738 6.355101 -1.4039495 -6.6264896 2.7962396 2.1655293 1.3771485 7.5414834 -1.5286291 -0.48002565 -4.0663195 -3.022013 -1.6970546 1.9816464 -2.9416614 -0.862374 -0.16607289 3.3197644 -4.796251 1.6531463 1.8729455 1.1692989 2.8234787 -2.8604593 -1.763999 6.237408 2.7539072 -1.6133133 6.3536215 2.7705925 3.5064893 5.9385357 3.9985762 -1.7262989 5.392222 -2.5854576 -1.7164166 3.6910217 -11.3316345 -6.004447 -2.914379 -6.6068125 -1.3016169 5.867587 -4.0801334 2.0852523 -2.272712 1.123118 9.784505 2.3214524 -3.816016 -0.6984779 1.1412927 -1.505397 2.7977173 0.9647658 -0.06906868 1.1678528 -4.8721232 -3.299496 0.97460747 0.4435286 -2.5350807 4.173693 0.6132523 -4.339157 0.7453785 1.2540066 4.91855 6.815203 0.5336449 -5.436313 0.73596644 2.4929187 -4.978277 1.7541687 -4.511743 -2.1213775 -1.4745026 -5.0252204 4.0397253 -6.220296 -1.1351193 -2.5802104 0.68302023 -0.3208466 2.9301434 3.2725258 -2.1897223 1.0067823 5.488986 11.300137 -4.1652446 3.6885087 3.6209693 0.55640507 -0.9563903 -7.44568 -5.748519 -5.905877 7.403945 4.208361 -2.1567872 1.7864373 -2.1917756 3.1668491 -1.1806453 1.1250851 1.1389261 7.3451986 -5.1600966 2.4768105 -4.40471 -0.016281538 2.408305 0.67485076 4.462848	Zardaverine is a pyridazinone derivative in which pyridazin-3(2H)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group. It is a phosphodiesterase inhibitor, selective for PDE3 and 4. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, a peripheral nervous system drug, an anti-asthmatic drug and a bronchodilator agent. It is an organofluorine compound and a pyridazinone.
136181837	0.72898084 18.380539 -1.6620709 5.350071 4.5938025 -21.702868 -1.8662385 11.286687 12.873683 5.42631 7.3905945 -16.123098 -3.799104 18.6804 2.2185276 -6.517004 1.3260835 0.5328086 -30.564161 12.409568 -15.839351 -12.780156 -18.341282 -6.9620705 -14.520298 3.8199444 -4.352093 6.8703566 -0.92749333 -11.308831 0.63097906 -1.4812666 7.634528 14.174798 20.541573 3.983097 -0.1417142 8.6945 1.2281399 -6.5363517 -3.5158877 3.8640814 -9.668411 -7.8572807 -11.179897 0.50545716 4.063669 5.5030804 0.74350244 4.815989 15.2065525 -7.5089974 7.803269 11.173058 12.4287 -8.400151 -1.1125072 -6.176545 -12.238821 -6.273051 3.1113777 -0.9018743 5.8286533 7.1188784 -7.371324 0.23346259 4.242047 11.138791 1.1067889 -2.6574285 3.0367591 5.0483165 -19.780922 -2.7408953 -0.4082436 -1.7664937 -16.904453 13.951019 9.469365 8.464701 -1.9058955 -14.307936 1.1847761 9.292557 -2.8464677 1.2296481 16.31562 8.222622 8.153469 -9.451779 -4.732164 -2.3239293 4.3972874 0.12707704 -10.939659 4.8927517 12.264071 -4.012829 3.245285 -1.2437464 5.419424 1.3643469 -18.077948 0.75388354 10.526426 -3.6726604 11.97971 0.24701887 2.7268677 14.863466 -10.38619 -4.0014505 -7.4501495 -5.7008953 21.579414 -1.793806 2.046429 -4.730459 16.142212 11.623351 17.81979 -4.3351274 -29.818872 -4.132766 14.59189 -17.610735 28.823603 7.7259755 -0.9125319 19.992601 9.161854 -0.6979531 -19.809227 14.656738 32.121674 2.197745 13.894891 -0.39733988 19.722626 19.389982 1.2512568 -8.750154 5.289521 14.4199505 24.513628 -3.0251355 -5.2409053 24.544975 -18.427713 1.5522879 13.63661 4.9390335 -35.63386 -2.2346 -3.7441382 1.2074308 26.024937 12.677142 13.80465 -13.065424 -6.300156 0.18025994 -25.943525 -4.8258433 10.024665 -14.216256 28.535395 11.403513 -10.388033 -5.170256 3.7041566 2.2252014 14.177489 -12.894541 2.9245121 -4.4516845 16.649778 6.4456224 11.505939 8.58631 -6.1936297 -0.56802344 -2.0289292 -9.237016 13.768521 -12.372921 -1.0280012 -1.3422499 7.59733 -9.859205 18.533735 9.674666 -0.58745766 -1.0882878 -10.887071 8.321094 2.818425 -7.0001593 -5.4284787 -1.8122352 -1.8378993 -13.215222 12.178199 17.219938 8.460921 7.080733 2.5982792 -11.885771 9.605578 9.009702 4.90856 9.690298 1.4497703 10.30179 4.9330935 11.026964 5.4729223 8.287541 3.1095479 -4.9111032 -2.2334766 -26.379393 -6.6237025 1.9694854 -16.355982 -16.007854 -4.2150636 -12.991113 5.1967816 -7.4435997 -4.300301 10.422715 0.3496811 -1.2482458 -0.3011743 -0.49772176 16.722904 -3.5248642 1.4369295 -4.1272507 6.654819 -13.109521 -6.800734 -4.7735806 7.2505894 -4.4539433 5.8163595 -6.3859615 1.3346696 -0.6368748 13.097341 7.3830175 3.417981 8.5384865 2.304852 13.820408 0.72806644 -22.802713 -6.0807366 -3.593003 -4.870052 -7.6813846 -7.7777243 3.149889 -2.024943 -2.872818 5.0704637 4.357051 6.1826797 1.4988815 1.9618342 9.170395 8.430414 -4.1141787 17.436357 5.5139437 10.081922 -8.015127 2.058047 0.3048829 3.3279414 -11.987534 -8.124835 1.7766265 12.3289795 -13.899113 -5.088352 -5.4308443 7.743465 -6.329953 4.404942 -6.074353 17.878948 -8.672616 3.1018803 -11.387321 -5.4891834 2.1380684 1.2396582 6.239056	Molybdopterin guanine dinucleotide(3-) is an organophosphate oxoanion that is molybdopterin guanine dinucleotide protonated to pH 7.3. It is a conjugate base of a molybdopterin guanine dinucleotide.
23615198	1.4288718 1.9823005 -0.4453253 -1.420445 -1.428005 -2.853225 -2.036457 1.7187688 0.49298775 1.7107434 0.71091914 -1.5970968 0.16491622 2.3865635 0.26860878 -1.7444565 1.3039327 0.62404656 -2.1241527 1.3950613 -2.9990833 -4.1901746 -3.1682005 -1.9446533 -0.8115651 1.5983596 0.35024592 3.2835293 -0.46088058 -3.511376 -1.1199152 -2.766703 1.6301279 2.3876994 1.765809 1.2892442 0.54345393 2.0836856 -1.3127934 2.6687644 -1.9585706 -0.014672875 3.4674096 -0.23827812 -1.0044842 -0.6248599 1.2535423 -1.1089123 -1.1492094 0.6167942 3.19736 -0.39820722 3.0107117 2.1961198 0.93350977 1.2781686 -0.05978316 -1.4825723 -0.48552734 0.16868526 1.5439513 -1.6009811 -1.5328057 1.3797272 -0.75231695 -0.3050325 1.2519282 1.0282905 0.066503175 0.654235 0.9661447 0.5022059 -0.89011186 -1.5080552 -0.4569713 -1.5726451 -1.4370081 1.952097 1.6441672 2.25767 0.028902829 -3.0497394 1.3903209 1.2365696 0.9211882 -0.99091727 0.23586167 0.28665185 1.809499 -1.5181031 -0.710377 0.7020825 -0.32436213 0.32681838 -1.816436 1.6356091 0.35441628 0.31789145 -1.6161021 -0.9888937 0.096824944 -3.1712456 -3.2611904 -1.248187 0.4581868 0.122247174 -0.40748328 -2.1625528 0.5771267 0.91388464 -1.5487087 -0.35677028 -1.6764252 -0.29123032 2.2059484 -0.31407547 1.8290823 -1.3892446 2.5999131 2.4137197 2.6429727 -0.9393527 -2.2214577 -1.0673107 2.3183742 -3.577868 3.2022433 1.9388279 -0.39499903 1.9394675 2.653357 0.118306875 -2.831802 0.7376297 4.260775 1.7671978 1.5159569 0.08505081 3.2055051 2.2091413 0.06786147 -0.39817464 -0.49518633 2.9284878 2.6257992 -2.4967222 -0.41267568 1.6587998 -1.8867596 -0.36399075 1.2209357 -0.909331 -5.090585 -0.55335504 -0.48631665 -0.7140416 3.3452106 0.9199952 1.0220656 -1.2407284 -2.761004 1.434085 -1.6526563 -2.753238 0.6255218 -2.2886162 3.1764956 1.4180648 -2.240219 -0.6510897 -0.1543224 1.1957039 2.2295086 -0.25144225 -0.124886334 -0.5076388 1.352956 1.881396 0.6477325 0.5537472 1.6018904 0.37194687 -3.0771842 -1.1689298 1.1996927 -0.986785 -2.724746 1.7546107 0.6400374 1.0480229 3.0720267 2.4733462 0.41973978 0.3096437 -2.4605327 0.6258057 1.758967 0.06827131 -0.14853103 -0.657466 -2.0066228 -3.0842078 1.1706692 3.5807834 0.025181733 0.3867429 1.3723228 -1.4292109 1.6860387 1.6696523 0.73972017 0.66225755 0.58334947 -1.096173 1.4519969 -0.016637377 -1.558841 -1.4489655 -0.25730065 -0.5789983 1.3727728 -1.8139881 -1.723824 0.9725574 -2.5102983 -2.299604 1.2073182 -1.1266766 -0.93825155 -0.89833635 0.70403534 0.94983387 1.9067132 -1.6565077 1.3526617 -0.0466948 1.8489441 -0.32425368 0.09531286 -1.2444649 0.38325498 -2.187882 -3.1005938 0.02182868 1.0679226 -1.9516175 0.92079824 1.5180229 -1.4642638 -1.9202029 3.1550963 2.5936656 -0.6575463 0.88032633 -0.6413639 0.9135081 3.4527066 -1.6459279 -0.44780487 -2.8819172 0.1875741 -2.3729913 -1.0285296 0.10467873 -2.3085277 -0.102995634 0.025291745 -0.26943964 1.4064727 0.37668476 -0.27873734 0.57511157 1.979113 4.3631053 1.8445051 -1.3772484 1.5032277 0.90778506 -2.1295772 -1.619312 -4.10827 -0.7225202 -1.0726765 0.9270768 2.2840862 -2.380587 -0.8439533 0.13367714 2.6432414 -0.039075553 2.9750175 0.936956 3.1167026 -0.76778084 -0.20172152 -3.2235444 1.5925535 -0.5666189 1.5114889 2.4851463	5-oxo-4,5-dihydro-2-furylacetate is a monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid. It has a role as a bacterial metabolite. It is a conjugate base of a 5-oxo-4,5-dihydro-2-furylacetic acid.
53477568	3.8682573 5.0996585 2.1290534 -0.07664329 0.021646792 -7.341994 -0.46396136 3.2060843 3.8432994 3.0939393 2.7403405 -2.2775502 -2.4495308 3.345154 0.8530185 -1.7125919 1.6054438 -0.92297804 -8.778688 4.318133 -4.2924714 -6.228186 -5.6230373 -1.6099073 -5.6553273 1.4306223 0.07963671 3.4711218 -0.80061436 -2.7595105 -0.687052 -0.5689367 1.0966597 3.2086704 7.066171 0.6693014 -0.2275397 4.0662165 -0.9205363 -0.8682998 -5.630374 1.9521334 0.31139243 -0.5335658 -2.3242643 1.7336872 2.127634 0.25771016 -1.2293684 2.6229262 4.9519277 -2.802151 4.010619 1.1166868 5.470627 -1.1533976 -1.1243505 0.7754636 -3.685439 -1.390992 2.9725075 -2.568687 0.415592 3.9939954 -0.34816808 -0.434605 1.6298997 1.3550131 1.7497523 -3.6696675 -0.020412646 2.5969074 -4.283681 1.8415787 1.0065416 -0.9690021 -6.051249 3.848156 -0.03256829 0.5788595 -2.2178328 -3.9727457 -1.253083 -0.4868868 -0.004301578 -1.2339301 5.4402995 1.5153211 3.5312371 -1.1079031 -0.4659024 0.26479667 0.8951007 -0.49029106 -2.5058613 0.39864257 5.5401773 -0.622412 1.5678874 -1.9017373 3.456769 1.2163332 -4.69951 -1.16194 1.0315528 0.31311122 -0.07831976 -1.6065087 1.9852443 3.4966404 -3.982855 -0.3156839 1.6980326 0.059908777 6.6061535 -1.4505196 -1.8026385 -1.3032895 4.903242 1.6284549 5.0004263 -0.06963677 -7.969283 -0.6628817 2.5950632 -7.170571 5.9765873 4.096391 -2.3120906 3.9205666 0.9438823 1.5810193 -5.285578 4.819096 7.626213 1.4879856 5.5318403 -0.17960899 4.691069 4.592101 -0.28999668 0.046789944 -0.16370349 2.3843758 7.2367063 -2.6444747 -1.6234171 7.779147 -3.9914153 1.4924568 3.9253464 2.2347865 -5.600354 -1.84123 0.15132156 2.8215878 6.3967314 5.174238 5.7755256 -1.5858167 -5.8475113 0.91866046 -4.9322834 -1.0008576 0.6328225 -2.79515 8.480488 2.6301048 -5.8005657 -0.49100992 3.313783 4.609241 3.0366101 -1.9310296 -1.4100286 -0.43356684 5.8153086 3.9540727 3.3740108 0.76354206 -2.817387 1.5296991 -3.6163514 -0.5900009 0.49376467 -1.2405596 2.1290581 -3.504684 1.1795663 -0.48202842 2.1579309 4.352624 0.8977147 0.7936603 -1.4978284 2.8864682 1.4545355 -0.36822462 -2.125706 1.0340552 -2.4161143 -1.1645281 3.3203762 5.1337237 3.4366987 1.4773699 -0.15774293 -0.18237424 1.7538925 4.4191856 1.2796546 -1.1613138 -3.4568346 -0.91537523 -2.399836 1.9884372 0.5396745 0.54960495 3.445997 -1.2120446 -1.9279269 -2.2859683 -0.79777 2.9185176 -1.6383672 -4.907858 -3.164442 -0.2711282 0.715472 -0.45445186 0.30132818 1.5669364 1.3338878 1.3856893 -0.5891982 -0.21514073 5.6557107 -1.5208707 -2.458869 -2.7046218 -0.4454064 -0.9803301 -0.77947646 -0.73861104 4.43157 0.40379596 -0.15882319 -0.595701 0.5815067 -1.3377095 1.9998741 0.77947897 -0.92390376 0.4560173 2.0106497 3.4807808 0.0056921095 -5.79419 -2.5727983 0.21335056 -1.827734 -0.82065433 0.77839255 -0.38311374 1.51704 -2.406663 1.3227905 -0.42687517 2.60837 -0.39681503 0.2680167 2.4919846 2.9346962 -3.1852055 6.3030343 4.710362 1.3261364 -5.702687 1.065924 2.0266168 2.7823234 -3.5612335 -1.7790174 -0.42502505 2.0609932 -5.08337 -1.4232197 -3.0111573 2.8779187 0.43406057 2.066059 -1.604943 5.5630584 -0.99709475 1.607708 -4.2077603 -2.2574496 0.7462394 2.433074 3.4130013	2-deoxy-D-ribofuranose 5-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-deoxy-D-ribose 5-monophosphate; major microspecies at pH 7.3. It is a conjugate base of a 2-deoxy-D-ribofuranose 5-phosphate.
134160307	-1.6517149 20.962654 12.950027 2.3092227 5.2820106 -52.343174 4.055221 0.13930726 33.800632 8.387073 -2.7965808 -13.017946 -23.242243 19.452782 13.695943 -7.6614056 11.93952 -18.551071 -64.542244 29.506903 -13.848872 -37.611115 -28.95743 -14.153206 -28.112787 7.6286173 3.5458217 14.996669 3.7133527 -16.112955 4.0410395 -1.9387374 8.945416 21.942043 45.334232 -0.6615177 -10.895595 27.198586 5.1746435 -1.7694118 -31.197756 10.578615 -4.397358 4.57864 -7.1182847 0.07645863 -1.3700724 13.326485 -1.2636533 52.361446 17.710314 -7.664495 23.674181 1.2772014 39.817394 1.902781 -9.435494 20.898846 -9.221093 -3.0065978 8.910638 -19.377434 -1.3285756 16.00074 -12.402422 -2.6046555 8.878385 9.800364 -1.1332114 -21.822876 2.5794177 11.860356 -20.996807 15.775329 3.858857 -13.331432 -41.331314 32.0263 -7.626618 6.857292 -21.517162 -18.145037 -10.274316 5.096917 11.697553 -3.4111862 24.48489 8.214312 18.65523 -12.537538 -3.2684455 -2.232131 1.0984231 5.375808 -3.1996975 -14.773289 23.779974 6.3500457 1.4974375 -8.68248 22.385899 -0.6566842 -34.06337 -0.68411094 23.599993 13.28373 3.078825 1.9950374 5.69474 11.332562 -15.7181015 16.001375 11.416319 -6.790327 38.44995 -22.059511 -13.7479315 8.773196 29.18522 17.63583 26.752745 7.538634 -32.361717 -10.103182 14.144306 -54.884426 39.431084 19.242714 -31.037907 20.892733 -0.96493477 7.483042 -26.531206 38.44991 56.966816 13.934231 17.223064 -5.0215225 33.225002 34.469337 -19.95389 1.4252176 9.412901 9.127379 58.422443 -17.226284 -20.466438 41.41605 -31.745756 6.910808 27.13041 9.887543 -22.881643 7.556183 -4.073789 21.571722 43.634335 26.218836 48.888012 -10.905049 -45.3043 3.4679883 -20.603863 -2.1448305 16.760756 -6.0104046 74.298996 19.179844 -22.395842 0.8416096 21.71117 26.901623 20.551128 -10.175781 -7.412751 4.6337605 33.180054 27.443186 -6.205832 -1.583626 -27.97544 7.5084248 -26.783892 -1.3780427 6.2343864 -8.3129015 9.80108 -23.53716 5.710513 -5.8426323 16.930197 13.571058 4.9040318 17.47685 3.6626291 20.279125 1.565429 2.1827977 5.1931114 5.329085 -0.34980828 -4.2022724 13.931763 33.38002 15.702283 -4.761903 -10.093342 -0.9065819 -4.6232743 20.901264 6.3322215 -8.410004 -22.577614 -12.299916 -15.632891 22.888128 -4.840024 0.73147905 13.708113 -18.761591 -7.010042 -5.240242 0.109004825 22.767342 -10.025002 -25.441246 -27.476019 3.6541412 14.752624 9.132403 1.8300626 6.3079433 10.752999 3.6068912 -6.9922113 3.1121185 33.917263 -0.5405098 -35.655266 -16.842184 -9.821555 -8.631578 -2.5618184 -3.7233062 24.117348 6.234466 3.7785344 -21.78024 -4.408802 -4.800732 6.5683117 9.583976 -14.801424 13.396039 18.598927 26.120687 -1.3685598 -40.48568 -20.76093 8.1449585 -20.472168 -14.31703 7.533959 -2.1966424 6.496605 -13.986043 19.476091 10.289096 20.28538 -2.5721967 1.0458436 4.7615266 3.095659 -1.4829313 40.029037 39.60792 -1.2713572 -18.526121 19.156324 16.598034 6.019243 -11.654225 2.29581 -0.7226115 24.343504 -22.269629 -15.2559395 -13.74839 31.037838 8.682799 8.488306 -13.4087515 45.788357 -1.8019278 15.288932 -32.91909 -6.8526235 -10.332457 17.901201 11.704168	Beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf is an octasaccharide composed of eight arabinofuranose residues in a beta(1->2), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5) and alpha(1->5) linear sequence.
526795	4.3956175 3.8667107 -0.746321 -4.1671033 1.3162546 -1.4535164 -3.1296892 4.8119564 -4.0055494 3.2678177 4.2407856 -7.8011584 -0.20985255 0.21069053 -2.4438462 -3.0423532 0.8171791 4.5595055 -6.9917426 -0.4435406 -4.63344 -3.6572359 -2.4068944 -8.708958 -3.115123 6.936909 0.07103157 9.076064 -3.5351682 -4.0146646 2.4456306 -3.2871454 0.012759358 5.1359167 6.9488754 2.877802 -4.0738626 9.6616 -2.604884 4.0591073 -3.277462 -5.607785 2.7588549 -1.4295793 -6.8195953 -1.6108919 -1.0079911 1.070315 -0.32234585 5.1427646 5.4860454 2.8351483 4.3695045 4.0615325 2.3689656 -3.5303981 1.2981688 -1.0015128 0.57195497 -1.2870873 0.0033783615 -8.9501095 -0.42378217 10.078497 5.5216203 0.032482587 -0.20999333 0.94933337 2.9616156 -2.333 -1.3059146 -2.9709966 -2.2958457 3.5127437 1.3900465 -1.1444991 0.23143573 8.166774 2.2360497 1.7104349 -5.933518 -2.2075644 1.4925892 6.9165773 2.6513932 -1.9425343 3.307631 -0.20649123 12.339644 -7.367515 3.1197457 5.0185585 2.9591074 -1.4555401 -0.6023554 0.7948414 -0.1840342 -0.21295577 4.1551814 5.931516 3.2293513 0.44989693 -5.8929563 0.311334 -4.164802 5.6165977 0.21855485 0.12215416 1.5910131 8.149715 -4.3436136 5.0296803 -4.3828435 -1.1823716 3.8400998 -1.9937198 -0.43654487 1.8306621 6.3635883 8.776302 8.159679 3.7530363 -6.9569693 -1.6024817 4.283351 -12.726382 7.1515546 7.4057264 1.0356286 7.0751753 9.383645 -4.7299333 -5.5377655 4.3234744 8.197923 -1.0211178 6.105806 4.3546634 9.361662 1.6718501 -5.0378294 0.35058826 -0.030020833 5.194994 6.953459 -9.906349 -5.3949733 9.94715 -6.0507483 0.9322088 1.7212534 -0.054666907 -6.343787 2.4827564 -4.5853214 1.4840457 6.005895 7.6293936 10.36492 -1.7827328 -7.835761 1.6258037 -6.9889526 -6.935635 4.4790807 0.363394 6.385328 8.146909 -3.299058 3.7021382 1.5563358 6.6203856 0.07949021 0.47223747 -3.6017137 -0.7154504 7.1566057 4.6043744 -9.014296 -7.793805 0.5066543 2.0081468 -5.111055 0.6040589 6.1792793 3.0780761 0.022176765 0.31122726 4.4208922 6.9749885 1.592553 10.141282 -1.288145 -0.10649131 -1.4140987 1.6585611 0.541014 4.645599 4.2943835 2.5607238 -3.9921758 -2.2993438 2.8013825 4.96471 1.919283 -4.694611 0.5189768 -0.6084146 -0.68291557 1.2973263 -2.4993312 -1.576771 4.6543083 -8.180935 0.7902027 -0.57875115 -4.4609756 -3.7518432 4.0185328 -2.5963078 -0.48592606 1.1080204 -4.7566924 2.9357514 -12.986571 -0.20691107 -4.2744865 -1.3435702 -5.2160378 5.5809507 -0.94472384 -0.37152222 -1.4887023 -2.433429 -0.20399025 0.7967114 9.069918 1.1200348 -2.13331 -0.93391335 -2.4830008 -6.0163107 -0.4595999 -0.7549908 1.4360106 2.6863518 3.8953059 -1.0474999 -3.6513054 3.7516026 5.935605 0.5294142 -0.7319495 3.256874 0.3357169 -0.05706863 5.929526 -7.4652834 -6.2922273 -4.6515417 -1.033638 -3.3209267 -1.8558296 -2.6613374 1.5497814 -1.1814802 -0.22987036 -6.907365 7.5230007 0.27563342 -3.8873827 -3.8431566 0.2190189 2.437923 1.469485 6.291859 -3.342867 -4.0894732 4.2856708 -4.769681 -7.0619955 -3.360952 -2.8442829 -0.53580046 6.874696 0.23985869 -1.4847713 -1.639033 7.2730017 5.2625165 5.021353 1.3422878 6.9904504 0.48581097 2.563574 -8.572438 5.84409 -2.6753798 1.3027402 6.512351	Meadowlactone is a delta-lactone obtained by intramolecular condensation of the 5-hydroxy and carboxy groups of 5-hydroxyicosanoic acid. A nonenzymatic oxidation product of arachidonic acid.
9543803	5.542455 11.904183 4.873659 -13.329131 0.038987428 -10.071621 -9.123221 7.0226107 -13.699724 9.625097 17.514906 -13.179841 5.542113 -3.5866568 -1.1841146 -7.043176 3.5370567 12.289983 -19.548077 0.6803003 -5.735325 -3.4405477 2.3554282 -21.137585 -6.448257 11.419046 1.6512767 18.58619 -10.74185 -10.885672 1.873253 -10.987619 -5.721882 8.999766 18.922083 12.082505 -6.216229 23.283495 -1.7601104 12.393579 -1.1517388 -17.636377 -2.9228983 -5.7361374 -18.027046 1.7551898 -3.382446 6.775136 -3.8399076 11.853786 15.349019 9.418255 12.485602 10.631345 7.5631876 -13.154473 0.8973958 -0.9162457 0.11992394 -6.746312 -2.3994029 -19.968712 0.29667413 24.335808 8.866232 2.3888068 1.560953 -2.1370986 9.495855 -9.710926 2.5236425 -3.1155732 -9.010532 8.503106 -4.074729 3.3493922 -4.6681027 14.695192 5.5307703 4.3286176 -11.289444 -0.9783136 2.382835 16.784351 5.028728 -0.42451966 3.533752 4.6579256 23.22427 -14.74916 5.488558 9.282981 13.051977 -3.4614785 -1.0537982 -2.3544712 2.5723927 0.34569776 8.620825 11.116129 9.827205 6.018028 -10.140451 -2.0643609 -17.73907 10.191051 1.9384484 1.7471405 7.4557343 16.524643 -8.452172 6.753952 -18.291006 -6.1413713 0.43404427 2.1743674 -9.617456 10.975316 12.589475 17.002771 24.534182 4.2381077 -3.9961174 -0.7806505 12.501537 -32.534843 16.13684 23.95589 -1.6946295 16.924091 20.958256 -13.895674 -8.358466 8.231538 15.841662 -5.7796063 7.383853 4.226027 24.5901 4.4707994 -11.075405 1.2322822 2.4878013 8.388825 20.178173 -30.06107 -8.630387 20.819138 -16.023058 1.2448648 3.096528 -0.79947615 -15.925318 4.7905993 -8.087337 5.970353 7.397681 19.367096 29.652525 -4.3940907 -21.316189 6.773336 -7.7131996 -12.857638 16.254673 2.205158 9.804827 19.057186 -9.329275 14.172231 6.442654 15.749485 -2.7784314 4.6659174 -3.5052447 1.271229 25.616482 8.653065 -20.464602 -18.847797 1.6453966 3.6031103 -9.22741 2.343802 13.933528 6.992889 -5.0787816 0.27480668 9.779009 15.390687 3.7507849 24.227562 -1.7415733 -1.6797746 1.9029787 5.272791 7.6286316 12.063201 10.50726 4.8878303 -8.426536 0.44435695 6.114083 4.541306 5.746575 -12.464667 1.6821883 -3.2854772 1.9894484 0.16052294 -9.33453 0.98631036 12.234104 -18.483747 2.84061 -3.6621118 -6.4997225 -8.5119915 16.62886 -7.405312 -7.417508 15.894252 -11.905257 9.677427 -34.427235 7.665715 -12.713636 -0.28565904 -11.662038 12.143508 6.389832 4.3263807 -7.3757086 -11.489802 3.9941516 1.9808124 22.923332 -1.9969602 -12.983611 -4.099606 -3.1703045 -4.156913 5.8759804 -4.940366 3.58243 7.6704473 1.0811439 -2.147411 -7.7818804 19.739779 14.301883 -0.10859008 -3.1111662 1.8974253 6.553549 -8.577843 15.134247 -11.509162 -14.612742 -8.87321 6.091291 -10.942387 -2.8014228 -8.612566 9.702061 1.057459 5.3720202 -10.276692 15.755937 -6.374966 -10.234795 -6.136309 1.629622 5.2080936 0.27858984 25.15653 -6.0144615 -4.9131165 15.438451 -8.403567 -11.74562 4.3265777 -7.1074905 -1.0787461 16.223436 12.325482 3.8478029 -7.724554 12.96078 12.442671 13.744227 4.417193 12.393622 -1.5579065 9.132806 -10.19432 8.470472 -0.31032145 5.053424 7.8884325	1-palmitoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and a hexadecanoic acid.
115098	1.295672 11.272547 -11.566081 -1.5922474 -6.275086 -3.7074656 -1.9276385 4.3944645 -8.891268 2.540514 1.9423375 -11.4413185 -0.87626815 0.14015616 -10.88718 1.6713645 4.330007 5.720037 -9.532235 9.224282 -15.024053 -10.292246 -8.329174 -9.593994 -6.37976 6.996235 1.8669554 4.6747932 -5.000554 -6.964782 0.84115195 -1.8216671 8.467407 14.300039 9.951143 3.609131 -6.995821 -0.7210068 -2.6800904 6.7743354 -4.4362764 1.16853 -0.03507641 1.07457 -10.653179 2.2319903 1.3522918 1.9305398 -6.3438487 2.514208 6.2051005 1.3310437 3.4235535 5.5401564 2.0227194 3.3613436 4.3596473 2.9187126 -6.3978987 -3.5266776 3.462148 -3.8788896 6.9734616 12.144575 -7.706052 5.1879025 7.493689 12.969857 0.45591968 -3.9828186 1.1919603 14.003425 -13.535859 -10.62095 1.7081816 -10.251321 -9.55602 10.438588 12.132649 10.143217 -9.671312 -14.010896 -2.1365943 15.163906 9.550447 -6.979347 4.641001 3.1140213 23.92782 -9.706529 -1.2486634 -0.36422873 -5.2840395 11.591133 -13.762411 15.15191 -1.9162952 -6.9787936 -6.469695 1.3106927 6.107556 -10.8509445 -17.0124 -9.092838 12.622256 -4.2356224 -6.7581286 -3.8176966 -7.732949 16.965822 -9.790168 -6.6943502 -9.010546 2.09505 9.684145 -8.037966 3.468159 1.4263644 7.5403214 12.385812 2.1214125 -3.1389797 -18.266405 -6.974631 14.532424 -14.617664 25.401997 12.688321 0.67892194 13.863603 14.566841 1.2194434 -19.697294 14.469161 23.202087 -1.8077691 8.429085 -0.49147767 16.302576 9.894066 -0.8042207 -4.9905877 4.359036 18.752518 14.15981 -7.429795 -8.221738 17.88881 -8.084919 1.1100163 -1.0491953 0.91298366 -15.960308 -0.738003 -1.2043856 -8.594217 21.223593 4.666099 9.863567 -11.631211 -11.833599 1.2540383 -25.263361 -5.2060604 0.17795296 -15.768374 20.456116 8.973593 -6.1763825 -7.092284 -9.209544 5.185818 10.12451 -5.1307635 1.080528 -5.317774 9.697685 16.865234 -8.311813 -3.0245628 6.1932416 -1.3744347 -12.494979 0.8203836 15.927528 -2.0154254 0.1427049 2.472087 5.8659296 2.6514366 18.338642 14.565067 12.529027 -9.760287 -12.04005 4.03019 5.931515 3.5717688 -2.4088914 -2.8303995 -3.1015074 -10.782352 9.030854 11.3482685 3.0848522 6.1959953 6.301196 -2.2678926 0.18307774 9.532922 9.143492 2.2142344 4.265003 2.2768192 16.202866 3.9412637 -5.215464 -11.678981 -3.805489 1.9955478 9.615496 -3.3533907 -9.247613 -3.0843296 -16.738928 -7.329212 -3.1076818 -3.7173035 -12.284599 2.695516 -7.9229155 1.4942557 -1.5342106 -5.264281 3.2362719 4.8578563 4.5624733 2.238619 3.5075803 -5.3984 4.0511656 -13.710318 -9.383244 1.155905 -3.24403 -7.70559 6.1576986 2.489517 -5.510687 4.3227468 18.375727 8.060702 -2.2287872 7.0705876 -11.421045 7.793859 17.34078 -15.933077 4.1582093 -6.347488 -10.073813 -8.836989 -10.871857 3.3158584 -8.478788 -4.733888 3.811868 2.7649534 16.885017 1.1006064 -1.975543 1.0703129 1.4661793 7.948746 10.783197 -6.8562264 -4.713561 -4.3764253 -7.8427863 -8.963829 -17.633432 -7.6179457 -5.278798 4.4662147 11.388778 -11.946453 -3.7986014 1.0358104 10.678573 -0.77948046 10.885769 -12.941425 14.789441 -2.9550545 -1.3260028 -15.727943 4.4376698 -3.335282 4.316729 5.870919	Trypanothione disulfide is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of N(1),N(8)-bis(glutathionyl)-spermidine from the insect-parasitic trypanosomatid Crithidia fasciculata. It derives from a trypanothione. It is a conjugate base of a trypanothione disulfide(1+).
52921628	4.637174 13.533313 4.495872 -21.718866 0.39937407 -33.975666 -6.41845 11.931639 -3.0945573 10.52133 10.155695 -31.115437 -4.3095384 8.397724 1.7220166 -14.865919 -3.079508 -2.0033128 -44.774124 11.335378 -26.258844 -21.748787 -10.921853 -31.95618 -20.319948 11.005925 5.1787405 32.444614 -15.309045 -16.174341 5.7550507 -15.509872 -8.399148 21.872557 32.90267 10.8065815 -15.240206 31.854788 -9.789379 14.203956 -10.737815 -15.903764 -4.209207 -5.0529113 -28.436037 -6.017537 -4.190594 13.512292 0.54765356 38.187164 22.454096 4.1802864 18.52435 14.292343 20.065092 -11.466147 2.0831661 7.3946695 -3.954584 -11.638468 -2.1231227 -35.480274 7.854369 38.105434 1.7139039 4.658334 9.469503 4.5321426 6.9648714 -9.519958 -2.9727163 4.4553423 -22.095703 13.060698 -6.956542 -6.404701 -21.189047 27.825682 5.6350064 15.693486 -22.683556 -1.2073861 -3.8384573 20.618801 10.542621 -9.768575 14.249928 7.415904 41.37 -13.516849 1.2083642 9.276845 5.729437 -1.3715808 0.63764775 3.3601575 9.684059 6.6448884 3.272981 15.396135 15.09927 9.088999 -22.01781 -2.79839 -8.550579 11.98365 -3.7763276 5.129468 2.3638375 22.405703 -18.18706 8.102901 -15.870142 -3.7231212 13.298961 -7.36889 -4.978535 17.376144 20.773335 31.167646 31.196074 13.10654 -26.449436 -1.6344284 10.550399 -46.492947 35.90848 31.309559 -7.8319154 12.539745 32.241566 -13.196579 -23.063843 25.757395 29.137415 -2.6395392 10.536781 4.1356463 41.245 6.4102836 -26.37085 1.322339 -2.7666159 11.212731 40.582157 -42.86816 -16.579239 31.784887 -26.6114 3.2197037 8.972501 -2.1421952 -27.969772 15.917619 -5.1340427 5.9342666 24.937828 32.287823 44.664482 -4.20619 -33.391453 7.26124 -18.774714 -21.521982 14.087989 -0.003476127 40.434116 25.450905 -19.692114 9.918207 12.418213 36.911465 1.3753942 4.031234 -14.490561 -5.908014 40.83444 29.553461 -35.238293 -40.709187 -2.0986922 8.789827 -18.460289 5.8229547 20.354921 8.218752 -4.2894526 1.0500711 17.643408 26.396324 12.212123 37.315533 -4.5032377 -1.1153607 3.3694315 2.471351 6.509496 14.304647 11.493398 7.773091 -10.758379 -3.672919 15.766177 25.45643 7.3107567 -15.263284 2.1515708 0.47209156 7.2785664 11.841069 -3.8244815 -11.071627 -1.8080815 -19.371786 -9.149938 9.240196 -13.490677 -3.9963577 20.611471 -12.097398 -12.155664 6.7853146 -13.940788 17.854671 -44.995842 -4.3783336 -22.02227 9.780699 -8.325302 26.161718 4.8365164 10.621812 -8.25909 -9.891299 11.047746 1.7472426 34.95659 -0.22670479 -23.87347 -6.0607195 -10.4779825 0.19933721 11.525436 -9.472653 17.083073 11.055832 1.9949379 -16.18223 -15.329534 7.487382 13.827173 3.9586847 -6.0360503 9.494519 3.1551292 -1.1987942 8.768104 -22.973639 -16.3897 2.3589358 -0.38277438 -15.378305 0.7539189 -8.592103 16.353168 0.61653733 8.848049 -4.943424 23.504433 -6.0289044 -4.6311855 -16.36743 -1.8625585 6.3909874 23.434082 25.727201 -5.1030726 -9.970549 20.358023 -7.184309 -17.9429 -0.99977714 -6.977645 5.4665146 32.719967 -0.7652136 -5.3972864 -5.424592 25.3241 13.984079 26.611536 3.9948378 30.721727 -12.436401 1.9868703 -35.33841 5.689807 -2.3805938 14.54895 14.9937725	3-O-hydroxyphthioceranoyl-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L). It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
3501942	1.1857585 4.6418357 -0.4035287 -3.0951412 -0.64286584 -1.3365552 -5.696078 0.26722348 -5.0955663 3.1636178 7.6008654 -5.451992 0.8602196 5.8952436 1.7745979 0.7054537 3.28888 0.18539181 -5.661633 4.112481 -3.4569824 -1.8209025 -3.5851982 -3.0716834 -2.973122 0.87422186 0.48473215 7.9141183 -1.6179676 -3.863337 2.5212128 -0.7348622 0.10859896 4.2023582 3.8287272 1.8482958 0.35552135 3.143006 -1.3231438 -0.2742201 -4.4255543 2.4379523 4.4734554 -3.2071416 0.3960276 -2.4090168 4.4862304 -3.276698 -2.519017 3.6205199 5.4805756 -0.7470448 0.09151806 -0.4512691 -1.0451508 2.7738335 0.04332148 2.0473094 -3.007536 -0.8037297 0.9472713 -2.2745078 -1.1093391 6.2373424 0.627637 0.034862757 -0.28060254 -0.17136627 0.7547056 0.37408245 -1.4337499 2.3116865 -1.424903 1.1714246 0.24470966 -0.74743414 -1.5956595 8.271411 3.9363372 6.388584 -2.582523 -2.9059186 -0.35617793 3.7921083 1.661987 -4.7940583 1.0328553 -3.391236 11.145819 -2.1795125 -0.28818917 -4.1781096 -1.8587883 3.4417787 0.6008206 5.199445 -1.6421933 -0.3712901 -3.9624991 1.3361034 0.6528642 -5.6103196 -5.443858 -1.617235 3.174597 2.476147 -3.1692822 -5.935934 -1.5253999 4.534263 -3.2998803 -2.7402818 -2.010698 -0.5689172 7.0103292 -3.1750586 2.6524491 0.4236129 0.013753835 4.1323714 -0.35170105 1.7125263 -4.052497 -0.87924075 5.8613358 -6.5458894 5.12605 3.3442833 -0.5759814 3.5747633 2.7483358 1.4455863 -8.742526 3.9086158 5.0053697 1.6040757 -0.93016154 -1.3547451 4.035697 2.8967838 -2.5888097 -0.8541144 0.4820386 2.9139147 4.08858 -6.317815 -3.1866145 4.079498 -2.6167135 2.8590307 1.281216 -1.1244636 -6.9073076 3.1569834 -0.008058585 0.20099573 3.1137328 1.2950026 2.2395208 -5.110132 -1.9449147 -1.0740567 -5.405174 -3.4761946 1.088525 -2.2201319 8.064008 4.8851748 -2.1719582 -3.1540015 -1.5092629 0.64413273 3.4322982 -1.560891 0.014811799 -1.5385114 1.362153 1.8044529 -6.419893 -1.1894078 2.1648502 0.116256125 -5.193019 1.1536715 4.536796 -0.18704283 -2.2846687 1.317304 -1.9637992 0.9263908 4.2937527 1.2830533 1.993938 -3.580989 -2.3418646 -0.14791381 3.6241863 -1.1421518 1.0240022 1.2352624 2.7899113 -2.5414166 2.944272 4.3383517 3.2107344 1.2492528 0.35564858 0.6635092 2.4914987 4.642329 -0.08374321 0.70573723 -1.001388 -1.127732 3.671872 1.0869724 -1.6462126 0.45899808 0.059472024 0.77068615 4.726373 -5.6538587 -3.8961067 -3.1232963 -4.4189773 -2.2101786 2.724669 -0.64756256 -0.5085113 1.9621764 -1.8379037 3.7570853 0.83727133 -1.8168494 0.098102756 2.297764 -1.7377646 0.4244856 -0.11991724 -3.551315 -1.1623155 -1.9638948 -2.1188786 -0.7022022 -2.566707 -1.328532 0.814601 1.162016 -3.6304858 1.3022761 1.3951463 3.7490778 4.870807 0.9992047 -3.4528255 1.6542213 2.114347 -4.2095604 1.2834364 -3.1818805 -4.277661 0.10755378 -4.0728693 1.024183 -4.1120715 -1.308905 -0.36470556 -0.776784 4.0160894 2.7845466 1.5984014 -2.3195293 -2.2881703 5.278342 8.290141 -4.2955723 -0.09760393 1.384638 -0.4733956 -2.2477074 -7.957477 -7.2625513 -5.838109 4.5702996 3.8189347 -3.8340015 -0.2823044 -0.68040955 5.4311953 1.0315201 2.310483 0.19468799 6.6673346 -1.0270067 -0.83579284 -6.465191 -0.31530267 -0.26189297 0.2870369 5.600927	N-desmethylvenlafaxine is a monomethoxybenzene that is the N-desmethyl derivative of venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of cyclohexanols, a monomethoxybenzene and a secondary amino compound.
130131	-1.5840957 2.1680498 -0.965362 -2.4489093 0.08598483 -4.732668 -1.5966792 3.391523 -0.3875255 0.72661626 2.8281584 -6.792878 0.36679837 4.061566 -0.24800715 -2.0802789 -0.3802417 0.067800954 -6.4655933 4.29774 -4.6012254 -1.2105727 -5.2374744 -2.8124702 -1.6973734 0.76141524 -0.7662491 1.5524452 -1.2252622 -4.2878413 1.2593449 -0.9601149 1.9765624 2.1372485 2.6231444 0.8857337 1.1468899 1.9126548 1.2502055 1.5688949 -1.3156277 -0.16042812 -2.2241983 -0.70896083 -4.112132 0.97831726 1.1067244 0.32562846 -0.29550263 0.79638237 2.5842445 -0.77348214 -0.007941917 2.9403725 1.3822114 -1.1416304 0.22530475 -1.6690352 -2.4804091 -2.5005033 -1.3198954 -2.2565362 3.2444708 3.4536326 -3.251646 1.9788631 0.15158392 0.7483357 -0.95172364 2.3616204 0.21070316 0.7811133 -4.0058203 -1.3963475 -2.224537 0.13867222 -2.1136353 1.1200716 1.4354843 3.955435 -1.3542435 -1.0756748 0.35051763 3.5203738 0.37255043 -0.47482347 2.6217782 1.7361344 1.8372356 -1.3050143 -2.11662 -0.5373968 0.63746005 0.25109005 -1.1941472 2.218427 0.01599048 -0.25765646 -1.8468738 0.17701405 1.549764 0.74802136 -2.590131 -0.30522758 -0.016351052 -1.7795885 2.610386 0.6100785 -1.6450504 2.5496907 0.96269804 -2.1178439 -3.5280867 -1.5447305 1.706926 -1.1800532 2.9851928 1.806602 3.6841612 2.9566813 1.5400258 -0.5680728 -4.137589 1.7248875 1.7620796 -2.3021798 5.6124816 3.3084688 0.8007203 0.6128816 4.081016 0.8572644 -4.7795715 2.8842251 5.547442 0.37355232 0.15202676 -0.56196433 6.5339284 1.7189478 -0.35357782 0.20726421 2.064059 2.8212364 5.4875603 -4.482116 -2.1303172 4.2357764 -4.157753 1.2639093 2.8606052 -0.9304217 -7.7121825 0.80478305 -0.87581366 -0.13747354 4.1266756 3.275101 2.926836 -1.6648175 -1.910958 -0.19253787 -4.420118 -2.720752 0.9721241 -5.4900203 7.504438 2.4677444 -0.4491659 -0.4894108 -0.69576424 -0.039937325 3.980131 -1.2058866 0.44467595 -1.5432968 5.0346894 1.719455 -2.1586986 -2.584921 3.3522668 -1.937851 -0.73086464 -1.4469725 5.7512755 -1.1521325 -2.8352957 1.2770429 0.47529092 0.37804985 6.8741517 1.6723334 -0.28820577 -3.0630705 -1.7039154 1.0466466 -1.3680453 -0.7321707 0.9289054 -0.8946183 0.49147287 -2.096377 1.3551003 0.92995477 -0.13718328 0.8709355 2.641657 -2.153702 3.4481494 1.8380127 1.7963736 2.2606983 0.9863769 4.2028475 1.9544476 2.9530861 -1.3891668 1.940109 0.87060213 -0.6328927 0.04451084 -3.9639268 -2.8507965 0.50691295 -6.2981896 -0.19472507 -1.254016 -1.9273045 -1.7374928 -0.02591379 -0.78546464 3.3058796 -2.1301506 -2.0983412 1.6919141 0.45451567 1.5648352 -0.27174273 -0.09638935 0.3208905 1.1478623 -2.644826 -1.7712404 -0.5318786 1.2347705 -1.9325155 -0.045621477 -1.0203143 -3.1873207 -0.03629539 3.459577 3.816593 1.9106811 1.6710676 -1.9340386 1.459968 1.7539341 -5.0614114 0.39088815 -1.3620453 -0.5808084 -2.913516 -2.021072 0.10831916 -0.65196687 0.78205645 2.2721128 1.9966271 2.111096 0.39691848 -0.48256034 -0.038178597 2.398471 2.7077124 5.2954035 -2.5912201 1.4531692 0.5789715 -3.359637 -1.9635565 -2.2467778 -1.2921553 -2.6120095 1.5673478 3.656309 -2.5977182 0.49261793 0.03561105 1.2467753 -1.4114194 4.7668467 -1.3454872 3.2171242 -4.1720376 -1.3548048 -3.6902134 -1.1567187 2.0838573 1.7825909 1.2503477	Ovothiol A is a L-histidine derivative that is L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. It has a role as an antioxidant, a marine metabolite and a radical scavenger. It is an aryl thiol, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an ovothiol A zwitterion.
10910653	2.3281493 2.8849044 -2.79052 -1.3372921 -3.0282285 -1.4760749 -3.1847515 -0.95115334 0.85430455 3.921759 3.1093638 -3.3121073 -1.203073 9.705923 1.3106666 0.52258015 7.671338 -1.6423082 -5.800659 3.3002021 -2.875414 -5.8733826 -4.399048 -0.24790977 -4.0713196 1.0938737 -0.012272395 9.070754 1.0026885 -3.4268408 1.5014446 0.93888533 -0.91921175 3.4196675 6.754446 -0.6042776 -0.30057114 2.51131 -3.6727443 -1.0631944 -4.0397906 2.099282 6.8350434 -2.5062535 -0.7912753 -3.3512108 1.9984114 -1.4114139 0.27772015 3.82297 3.3775957 -3.3403666 2.5738697 -1.1212056 1.841507 4.1679606 -0.8608311 2.793479 -1.331887 0.96402943 2.0495536 -2.269203 -2.6343136 4.9885015 -1.6989944 -0.56364596 1.8902854 3.9717493 1.1474924 -2.9827812 -2.6602664 2.124039 -3.912674 -1.6839782 3.0085785 -3.2475889 -1.860837 5.747001 3.3693378 2.9820812 -2.6975074 -0.57568735 -0.22566655 4.3457904 1.5095445 -3.7924635 2.376408 -3.5781937 7.7113853 -4.0170274 1.3773459 -0.8899986 -1.4629505 0.4087834 -2.1701796 3.4889827 -0.32558283 2.0594554 -2.0437498 -1.9332082 2.2554278 -8.066279 -4.9995427 0.530058 4.5971313 2.4171636 -3.67113 -4.526302 -3.3839788 4.5137715 -4.473409 2.3409479 1.6598275 -1.7166382 4.3994193 -4.9228106 0.5716078 -0.4509573 3.2475836 4.6013465 0.6000979 2.3869135 -1.1868036 -1.3006922 4.5289435 -7.7470717 6.741684 1.3290361 -2.5081983 5.7493405 3.0976856 1.2483712 -6.7064533 1.7491399 6.364215 2.5139294 2.6911778 2.693144 5.4335127 5.779759 -4.0540085 0.20023765 -1.4088347 2.5598042 0.18531567 -2.5707474 -3.8171244 3.6590655 -3.735878 -0.51380104 -2.6974301 -1.8651637 -5.835814 2.0260231 2.0653636 -3.081733 3.8840003 2.2547023 3.2796564 -4.006731 -3.8063352 1.9502237 -3.5664482 -2.1859636 -6.698994 -1.044514 4.863792 2.399044 -2.8752577 -1.0827246 -0.23453802 3.0006146 0.64900327 2.1836083 -3.0530038 -3.176715 -1.9111879 4.81978 -0.61405444 1.9780234 -0.24208274 3.0371106 -4.066417 -1.0679978 1.3165209 -1.701089 -3.0746841 1.6257184 1.360787 1.3357489 4.0612397 3.421374 2.9716032 -3.3312902 2.1780272 -0.20509252 2.8413732 -1.2981004 1.4616822 2.8700016 3.0168061 -0.2790729 3.1039379 4.620721 2.2612977 2.7182083 1.5686148 -0.91660506 1.0781089 3.0040958 0.4052798 0.050894976 -1.6001964 -3.220593 1.0129735 1.8206182 1.4501934 -1.3143349 -1.0620629 0.8745034 2.9821382 -3.6342015 -2.147881 0.6738001 -0.68997955 -3.7253842 -0.90130454 -0.2707962 -0.03167186 1.846632 0.9850887 0.0106076 3.1311972 -1.8381932 0.72344524 1.3962386 1.5818149 0.36289892 -0.7688306 -4.3172846 -3.335201 -1.5467908 -3.2431526 1.3761467 -3.063593 -0.9079686 0.60131776 3.1359923 -0.7297409 -3.860873 0.8324128 1.4961671 -0.9207556 1.8619211 -0.52582836 3.7880938 3.500871 -1.6588964 0.84197307 1.0792217 -4.652468 1.2538979 -3.3191743 -0.53434116 -5.4400783 -1.9177941 0.15885082 -0.45150876 2.4282255 0.11861114 -0.7384393 -2.0839827 -1.6959006 4.146042 2.7991643 -3.1517138 -1.1636587 0.24964307 -1.6445625 -4.2215447 -7.502609 -2.1331344 0.20223948 1.4469624 -0.71240896 -4.3693757 -6.1211653 -0.5837582 5.6255965 2.5293036 -0.13968879 -1.4535294 6.7232437 0.4546258 -2.212835 -7.1009464 1.6733975 -1.0609349 -1.0796667 3.2368634	Viridiflorene is a carbotricyclic sesquiterpene obtained from several natural sources, including Australian Tea Tree oil (Melaleuca alternifolia.) It is a sesquiterpene and a carbotricyclic compound.
25201917	-2.4721365 2.32662 -2.8005943 -3.4529488 0.0019026697 -8.51328 -3.783024 3.5782802 1.4229999 0.9596317 8.099364 -8.830683 0.2812762 12.177651 8.22896 0.67940223 7.290927 -0.2515396 -13.68815 4.424114 -4.325521 -8.428014 0.94550085 -5.3707995 2.8158731 -1.3577847 0.16261032 9.298955 -3.129293 -1.9047011 -1.3623714 -0.9119141 5.3567047 3.9364252 1.6440207 4.641937 -0.2443128 2.0104945 1.5117733 -2.0624685 -0.9839211 -0.07790048 -1.5893147 -8.302997 3.3966193 -0.5407978 9.083034 -4.166086 2.8971467 9.00661 6.0136933 0.7532957 3.1641755 5.553605 -2.1763616 3.2164538 -8.528184 -4.405151 -3.0403605 -2.2219968 -2.8341315 -3.741291 -1.9197798 0.08978927 -0.7717875 -0.8677558 2.6073785 3.7386875 -2.2392683 6.1426425 5.166406 -3.9530995 -0.62046534 0.54529023 -3.635588 -6.408115 -6.3458366 11.603111 10.03534 7.7591066 0.6567633 -6.1827264 -0.5828475 -0.9323676 1.4212612 -1.1732966 -1.1021535 -2.2917354 10.714903 -4.3217897 -1.3097014 -7.315428 -0.8417121 -0.9714832 2.276624 2.4782069 2.6164844 0.03935016 -5.791099 0.88530594 1.2747478 -9.062992 -9.496723 -2.7095027 6.7441697 0.99759144 -0.77041876 -2.4190774 3.3111706 -4.250617 -6.1692734 -0.6188496 -2.020012 0.42536336 8.78642 -4.980356 -0.1333211 -3.7830698 3.9847825 9.289351 5.6502275 0.54254454 -7.231999 -3.668132 8.440737 -6.1160064 4.5836263 5.67453 -6.48737 2.1959374 2.3494499 1.6082785 -9.233161 0.030123219 12.430772 7.496415 -2.367779 -5.9717274 5.4108067 9.230154 -3.5488315 -3.2144241 -3.1495023 6.869654 11.103198 -7.0830655 -1.7915496 1.2433091 -6.6940413 -0.6308143 9.150739 -2.971438 -16.743105 3.224091 -5.0168133 3.6244154 7.9240017 2.079623 -2.1396112 -7.6627493 -2.8235688 1.4474562 -0.9353676 -4.428234 10.589763 -4.5109024 12.836946 4.5911202 -2.077454 -5.863939 -0.48894933 3.525164 7.537725 -3.7410288 0.7922364 -0.20004737 4.640183 0.38353518 -3.4075823 4.5903473 3.864687 -4.269594 -10.794665 -4.2291517 2.8108723 -3.270164 -5.6636844 4.7259946 0.09161788 1.9209164 5.1977324 0.18289682 1.3008825 1.8468966 -9.13086 -0.19429247 4.7995925 -3.375514 -2.918241 -2.9119406 1.1619877 -9.937825 3.0129974 3.7484121 -1.9662162 -1.1997447 -0.7485416 -2.351677 5.5993185 1.7421899 -3.0474453 7.2602625 -0.50079376 -0.5819356 3.9368162 -0.31936783 -1.2710733 5.7286496 -1.2618347 -4.5315175 1.5038794 -8.131165 -5.0098267 -0.6894396 -6.016384 -2.330038 9.001565 -3.8942106 2.864851 -7.194179 5.305338 8.201723 3.3938632 -0.7708991 -5.6363792 -1.2504557 -3.1725013 0.6401572 0.07844642 -4.113294 1.2382451 -7.5373325 -6.712907 0.21330991 4.1902456 -1.5367925 3.500653 -0.19954582 -1.54759 2.5915425 1.232071 6.349852 3.590446 1.6649886 -4.438086 -1.662702 2.867773 -8.401051 2.5244496 -6.046056 0.5880537 -6.8634133 -4.881121 5.0649447 -7.9016414 0.87157416 0.34743685 1.4704987 1.4027486 5.6285205 6.3834457 -2.7013197 -0.6397861 13.131739 9.566413 -0.882342 6.2534394 5.1870847 3.3864195 -1.3428414 -10.397208 -6.974603 -5.7664485 5.912094 7.022222 -7.7724123 2.9684944 -0.08732309 8.411576 3.4253566 0.80634725 0.7769856 7.5158973 -1.8473518 2.6965399 -5.2596693 4.085299 -2.4195056 4.017595 2.9830494	Gossypetin(1-) is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of gossypetin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a gossypetin.
5281627	-5.102629 5.5478306 -3.160736 -5.5040584 2.2594497 -15.403231 -11.5895 7.629244 -1.7460175 1.7041415 14.475245 -16.935371 0.7933505 22.120853 13.669031 -2.196673 8.847437 0.70755064 -21.849487 9.329878 -8.922985 -9.594634 1.1560472 -11.658246 5.4407268 -1.4017309 -3.4795594 13.721946 -7.3609576 -4.9276814 -1.6661873 -2.101717 9.38279 6.4859443 -0.38615215 8.200555 2.1114175 3.3511202 3.4561644 -2.6555603 -2.9205894 3.2188284 -1.8970156 -13.36822 3.9787679 -4.326341 17.379345 -7.7682157 3.259543 13.823454 13.035193 0.79077125 5.1096697 7.9666524 -3.5263948 2.7419167 -12.72543 -9.888797 -7.689655 -1.3442824 -6.4215 -5.0261045 -4.463421 0.46044865 -0.56021285 0.120550096 1.4507568 3.8277051 -2.9067595 9.723792 7.412802 -2.4199548 -0.9369123 3.2665324 -6.5496564 -7.581582 -13.74247 20.218458 14.820329 13.759996 2.8987536 -9.218216 1.8713868 -0.72757864 0.8985941 -1.8433765 0.2666654 -4.1053514 18.356209 -7.84419 -2.7086794 -15.780582 -1.849468 -1.0697488 4.54593 0.48485363 2.696895 0.36872312 -10.705259 1.3978486 -2.5446377 -13.16067 -14.090685 -3.815872 10.620387 3.2500021 -0.008834507 -8.370973 4.7384553 -2.126857 -9.403607 -3.765921 -4.514097 -0.9523295 14.845482 -8.026068 2.8042953 -3.992481 5.964743 14.0222025 7.5089703 0.12397796 -10.32131 -6.7541623 16.180569 -11.367546 8.479102 12.136595 -8.601546 2.1195855 6.1164613 3.7549188 -13.645994 0.7460324 19.046747 10.977243 -4.9955044 -8.9736 4.634156 13.951936 -5.1243005 -5.4003205 -2.3018255 11.831091 21.41333 -10.573515 -1.0614986 1.0685582 -12.513435 -0.23781294 18.907892 -7.316382 -26.703135 4.4795184 -9.305654 4.057822 10.17527 2.1408243 -1.3966801 -15.619962 -3.0551891 0.69090235 -3.7605066 -6.7739425 19.97566 -6.692962 21.095444 8.775193 -4.547429 -9.741642 -0.11636333 3.8582954 12.834861 -5.2623305 3.8695154 -2.9346035 9.15468 -1.1316339 -8.479285 6.855423 9.804891 -4.2843266 -16.985237 -6.1006575 6.7188563 -3.1115885 -12.444421 6.828901 -1.1905392 2.6932557 12.430072 -3.6988575 -0.19491158 0.6771805 -14.845831 -3.1787012 6.5245075 -2.5427518 -4.993043 -4.6521587 2.0514667 -18.540976 2.7410724 5.2489495 -1.8850223 -0.6022712 -2.3525333 -4.4452896 10.127334 4.217829 -5.222293 13.071525 1.6575716 2.051173 7.9524364 4.5775313 -2.843007 10.628595 -3.2290287 -8.442555 3.2512982 -18.54884 -12.475658 -7.2634144 -11.863195 -1.4945215 16.378412 -7.344764 4.1087556 -10.324074 7.265757 19.395443 6.002511 -5.1257234 -9.419149 -1.5712607 -3.6337962 2.8586638 -0.0700077 -4.4449925 1.3855239 -13.238617 -10.837035 -0.5143356 3.4435933 -5.0239573 8.56534 -0.997684 -7.144655 3.9454823 1.7224451 12.484605 8.605781 0.56008434 -8.884844 -1.2768553 6.6986732 -10.728153 2.4986722 -14.793207 -0.07101479 -9.156346 -10.216847 9.67114 -16.201447 -1.0074558 -3.185227 1.5077734 1.9762025 11.451155 9.343911 -5.7066355 -1.4314107 21.448124 20.175058 -4.158312 9.399056 10.685654 3.999039 -2.0315762 -16.420933 -15.316144 -10.075138 13.971176 10.220957 -8.285329 6.6493235 -0.6606886 14.6746645 3.586197 0.98957676 1.7524346 13.457728 -4.001269 5.246805 -7.1410184 4.295702 -4.1810355 3.1314156 7.504204	Hinokiflavone is a biflavonoid that is apigenin substituted by a 4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy group at position 6. A diflavonyl ether, it is isolated from Rhus succedanea and has been found to possess significant cytotoxic potential. It has a role as a neuroprotective agent, an antineoplastic agent and a metabolite. It is a biflavonoid, an aromatic ether and a hydroxyflavone. It derives from an apigenin.
51755	-4.3596225 10.382454 -2.679888 -5.7834625 5.983465 -10.857636 -17.434122 3.4467244 -7.5174317 1.8514776 10.124493 -8.895777 1.8424069 9.949473 4.4142556 0.48255116 0.27844355 3.4757087 -14.482191 7.004825 -9.510542 -0.31264144 -2.1712868 -10.862452 -0.20472214 1.4790208 -4.203199 12.192473 -2.8816319 -7.9729156 -2.4739163 -4.1038113 6.07238 4.399806 -1.4145299 7.3461742 6.896769 1.4070948 0.08717607 -1.4280907 -5.9651895 -0.11904254 7.1061006 -3.9945564 -6.290668 -6.316744 12.554797 -8.49791 -2.53495 2.8422437 10.434267 0.86539155 8.279471 2.7412438 -1.6624633 -1.4013237 -4.278575 -7.6733074 -7.8147745 0.22731945 -4.552603 -2.1911023 1.1585202 6.799125 -1.5418537 3.0562148 -2.4500606 -0.55724216 -2.367977 4.998939 -0.20933837 7.2973285 0.17697853 1.783597 -5.3173184 1.7892343 -3.9113953 7.4706454 7.930312 9.633908 3.6253202 -2.3582563 5.4614387 -2.0055957 -5.2697797 -2.452314 4.4728117 0.46452114 13.092113 -2.524913 -3.1544456 -11.604498 2.0789723 2.7128057 1.229745 2.9316785 -4.954368 1.3325691 -9.911818 0.15852481 -2.8651056 -1.517879 -7.3288593 -5.3309746 3.7154243 0.8920317 1.3858564 -4.6354957 0.30401498 6.9907274 -3.183819 -12.517084 -7.946979 -4.99436 7.7605786 -5.708742 6.467612 4.165618 1.4541556 6.399547 2.7689204 -5.045294 -8.889221 -0.6415571 10.472286 -8.543066 8.905618 8.628937 3.668595 0.92746806 7.56757 0.5284231 -11.13458 6.494136 9.712939 6.283148 -4.451675 -5.301802 3.2833574 4.405432 0.56552297 2.5449347 2.6546779 2.5399616 13.462864 -13.905763 -2.3344667 6.120226 -11.254824 3.393086 14.684193 -6.4007688 -14.006408 1.0614307 -0.6564274 0.7117113 5.8338356 1.0425978 0.4592209 -10.924335 -0.47346237 -2.2726977 -9.816118 -6.6666102 3.660674 -6.984829 20.16243 5.2576265 -3.9265697 -2.541599 -2.7031364 -5.767225 11.247854 -2.9910789 6.506928 -9.072839 6.4595447 -5.7064095 -9.697959 -0.68959343 10.909393 -0.12436271 -6.4530168 -4.005053 9.920095 2.2248032 -10.082882 3.8841372 -4.9235177 -1.3198676 16.084938 -3.0130165 -2.2057095 -6.0147014 -6.9875736 -3.7569165 1.0863357 -4.0016747 -1.4342587 -4.0010896 4.343007 -14.881296 2.6738777 2.3628314 2.4340093 3.6039398 0.34787217 -4.1667504 10.73297 2.65842 -3.2893777 10.6497555 5.870486 5.291696 4.9870605 3.2724805 -6.1622944 4.9236856 -2.1451497 -3.8118339 7.7972054 -18.206549 -9.624046 -5.176799 -11.238513 3.1715283 8.533862 -8.500376 2.4896314 -5.760371 4.729253 13.996838 4.529524 -1.9532585 -3.3223317 0.8354481 -0.21281001 2.7495186 0.18495592 3.3331094 1.2345031 -8.76492 -4.504207 2.0568714 -1.2136017 -4.223954 7.93125 -0.38318655 -9.394927 2.0894163 4.473388 9.151093 8.665143 -5.3473315 -7.1587534 -1.3591245 5.4462786 -5.5437593 -1.4599496 -7.9216805 -0.28554946 0.537559 -7.940605 5.186291 -7.922402 -3.3718965 -3.411523 1.0091741 1.7327328 7.828984 2.649577 -4.381416 2.8639178 11.616458 20.505074 -7.6097236 5.998866 5.9512954 -4.818322 -0.25114095 -8.4391 -13.030076 -7.3289266 10.228222 4.576748 0.61476535 6.313853 -4.7894998 3.7520108 -2.0603592 3.436904 7.712954 6.8300605 -7.884882 6.8879685 -2.4626462 2.0935893 3.85642 -0.24868268 2.8418982	1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole is a member of the class of imidazoles that carries a 2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl group at position 1. It is a member of imidazoles, a dichlorobenzene, an ether and an aryl sulfide.
92136186	8.610191 26.004492 10.57653 -23.077528 7.438108 -41.05005 -5.297619 20.466608 -0.6574935 14.552595 16.207829 -33.10822 -6.780101 -0.8236772 -1.1277215 -16.827478 2.9353166 9.342628 -58.193104 11.695727 -25.740599 -27.492807 -10.76085 -45.752033 -21.575605 26.2908 3.6032953 34.989002 -18.133118 -23.660654 5.0823007 -16.945211 -0.8502792 29.38144 43.616714 15.273404 -21.14377 56.404163 -4.4832788 23.244373 -23.37091 -22.079214 -6.533112 -10.532871 -38.358345 -2.06232 -9.927253 19.93633 -3.4204466 45.740425 33.525105 7.8974223 28.89998 19.496777 35.84416 -23.255356 0.8233439 4.222909 -6.0157433 -11.371804 -1.6915573 -45.17333 4.9608245 49.892384 11.157544 3.2611516 2.5950377 0.25688004 13.559873 -13.68639 -1.6685569 0.5044874 -29.120289 27.549244 -5.998541 -5.728824 -26.333725 34.924213 2.9196684 9.8016815 -32.018547 -14.719172 -5.02817 24.941172 12.11809 -2.7431085 24.879694 15.488864 49.047 -25.030987 7.652631 19.174988 17.446152 -0.17021722 0.06799681 -9.114579 20.540169 0.46859965 21.137167 18.689476 29.135313 15.431194 -32.697002 -3.0278006 -19.840588 21.157543 7.156627 3.4364974 12.231198 36.54657 -22.979252 24.595573 -20.861435 -5.7663245 20.92907 -11.177057 -9.701106 17.654222 33.56187 37.36027 48.633293 14.95693 -39.147427 -7.3628716 18.156168 -70.49778 43.726322 44.218388 -8.087528 30.961313 38.32665 -17.904911 -27.177835 34.02813 50.51116 -0.7819299 22.457209 7.296189 59.080006 15.819562 -31.719297 4.0789948 2.5858872 18.478285 62.182056 -56.662636 -24.719786 53.476707 -41.15671 9.44237 24.019781 6.188056 -34.55197 12.602205 -18.208664 20.456823 44.28376 47.725945 71.2269 -8.407066 -55.054626 8.944474 -31.208748 -24.201633 29.329388 -0.90430754 56.35287 39.39529 -31.006796 22.271309 26.570688 43.84754 2.9636838 2.096809 -12.215952 -2.4662333 58.01061 30.70235 -43.1269 -43.033695 -7.467592 7.046167 -27.258265 5.1814647 25.566042 10.094656 -1.1516851 -6.303479 20.190737 26.71598 14.584699 50.11868 -4.91226 5.1774497 -0.91130745 10.794261 6.2652154 24.389061 15.686386 8.633765 -23.95395 -5.966048 19.229748 29.63491 13.504451 -23.47191 0.73789376 3.9631536 1.5231224 17.72631 -11.778642 -7.4611893 6.6168756 -33.41161 -6.8935113 7.5275893 -25.775911 -4.773218 37.910515 -17.944098 -15.690905 14.627818 -19.163422 27.156883 -63.368256 -5.739392 -28.44248 5.607373 -14.382234 27.14745 4.506986 11.344566 -15.8676 -15.533825 0.48080745 5.9755235 54.910458 -0.72601616 -29.21214 -3.0576162 -8.253006 -10.135621 10.986628 -9.999646 21.717854 11.667735 9.471742 -17.7911 -14.6113615 18.8963 22.21047 -1.0057049 -12.83335 10.749431 13.346304 3.6156237 16.517855 -43.23202 -28.812239 -6.606103 -3.4345043 -25.009968 2.4153411 -16.372355 24.88744 -5.4291806 8.316917 -15.994901 33.99844 -12.833072 -15.656473 -11.646956 8.734105 6.776073 23.553677 52.555214 -16.688255 -26.57164 32.339718 -5.9657617 -13.617784 -10.653733 -10.949954 -7.9063606 38.771976 2.5813072 0.2948994 -14.090683 32.30037 19.612505 32.271362 1.456069 41.630302 -2.6013434 17.202469 -42.215183 14.426188 -7.4283934 23.47952 22.60308	2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol is a phosphatidylinositol mannoside having on a myo-inositol ring a phosphatidyl moiety (carrying palmitoyl and 10-methyloctadecanoyl groups) at the 1-position, an alpha-D-mannosyl residue at the 2-position, a palmitoyl group at the 5-position and a 6-O-palmitoyl-alpha-D-mannosyl group at the 6-position. It has a role as a bacterial metabolite and an allergen. It is a conjugate acid of a 2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphonato}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol.
70679238	2.2745385 8.394631 -0.1980826 -5.589324 -0.15731503 -8.427859 -2.4603472 4.919023 -3.7712154 3.719565 6.6901693 -8.895338 0.14390874 2.0663798 -0.5795987 -2.5896053 -0.549512 2.4777563 -12.840172 3.5365572 -6.951463 -5.2217393 -4.1339445 -8.727225 -6.092878 5.374983 0.7444507 9.178155 -4.9104753 -4.9414325 1.4024684 -2.8500097 -1.5285939 5.7307005 10.201496 5.3702335 -2.9222896 8.699153 -3.9868622 3.1105847 -1.9523747 -5.34929 -2.6578984 -3.3311765 -10.607497 0.67446136 -0.07292759 2.0024025 -1.313832 4.8448873 7.4795337 2.5834239 4.6483393 4.2988486 4.911455 -5.1759806 1.0574152 0.023191392 -1.8573823 -6.651345 -1.488848 -10.373622 4.866961 12.843157 1.7982529 1.4762521 2.3811083 0.49925604 2.5374568 -2.394481 0.8247704 3.1249278 -7.740847 3.5756824 -2.0078783 1.8709561 -4.484591 6.52762 1.8309544 4.400841 -5.3238688 -0.36212426 0.24760593 5.845272 0.7296259 -2.3824363 4.6905203 1.9868847 11.85621 -5.208785 -0.45970625 1.3991139 4.420625 -2.4183116 -1.2719948 2.2731838 2.1643384 0.43942076 2.500663 5.2617936 6.8495708 4.237797 -5.2362723 -2.1813684 -4.660736 1.0169995 -0.26679516 2.721029 3.0685287 6.7195783 -5.6040382 -0.71298546 -8.339159 -1.3243937 2.546574 -1.074097 -3.2044976 2.9775016 5.3979917 8.694191 9.519077 3.708674 -8.207944 2.6668837 3.3836493 -12.352728 8.859778 11.757058 -2.0519247 4.836364 10.759589 -3.670875 -5.010198 3.6913064 8.22619 -4.336066 3.861869 1.8909798 12.946713 0.4141909 -3.993756 0.36384133 0.6092746 5.4907465 10.601275 -14.166716 -3.9996412 10.248849 -8.659761 0.69554245 3.57165 -1.4368925 -10.071926 3.5043426 -3.0316625 2.9195457 4.846571 10.397207 11.670342 -2.5337186 -6.81959 3.1473835 -5.4139457 -6.4819803 5.490429 -0.6263336 8.093434 5.7278056 -3.5663846 3.1491432 1.5669317 9.875948 0.36903822 -0.766431 -3.4914255 -2.2434165 13.141553 5.1144967 -7.7593174 -10.701901 0.18076026 0.7797919 -5.4399743 0.13012624 7.690854 4.444174 -0.12126693 -0.73610866 5.0686193 6.8308377 3.627859 11.386991 -0.2885749 -4.0222735 0.39291984 3.0797696 2.9285371 3.964584 1.8714281 -0.040318497 -4.6469684 -0.47188824 4.9260473 3.0770001 4.1741414 -3.3950126 0.513059 -1.2037361 3.5079386 1.1860247 -0.07056904 -1.0457875 1.2055048 -5.469824 -1.2570767 0.5951939 -3.1387417 1.4771459 8.871398 -2.7034013 -4.5090933 2.0962176 -2.8935764 4.1383605 -14.220793 0.1598632 -6.293868 0.8370522 -5.783347 6.6933823 1.0550146 4.118243 -4.427182 -2.745975 2.151485 -2.7009673 8.532089 -1.7508773 -4.4482393 -2.8043725 -2.2922616 -0.9414134 3.2054918 -3.4037821 5.787707 3.2657917 -2.9509706 -3.1142476 -2.3617697 5.2216625 5.3619328 0.4926559 -0.14545566 3.7394652 1.2492234 -1.9737595 4.3131685 -6.4218864 -5.081536 0.071187735 1.5063999 -3.9916644 -1.2135127 -2.1201246 6.072285 0.6609227 4.8163004 -3.3865068 5.355501 -4.1473775 -3.017739 -2.371966 -0.3573566 -2.1010725 4.946661 10.60757 -1.0603508 -3.8894315 5.03671 -2.9331083 -2.9145465 -0.8847099 -4.0498953 0.77742136 8.629719 0.5652978 -0.2724633 -0.40234786 5.8930445 3.781537 6.294129 -0.012298107 5.5455832 -4.5597396 0.7574371 -6.11563 -0.012960702 2.0060987 2.993408 3.9014177	15-methylhexadecasphing-4-enine 1-phosphate is a phosphosphigolipid that is 15-methylhexadecasphing-4-enine bearing a single phospho substituent at position 1. It derives from a 15-methylhexadecasphing-4-enine. It is a conjugate acid of a 15-methylhexadecasphing-4-enine 1-phosphate(1-).
25245735	-1.2185549 3.36316 -1.658894 -6.2845592 -1.9625285 -9.397566 -6.4572263 2.11641 -3.7606459 3.756419 11.397384 -9.293768 5.173638 10.276424 7.2382216 -2.4686453 5.12444 -0.39669168 -13.095017 3.2610464 -2.194734 -6.496936 0.8239437 -10.07451 -1.109654 -2.549433 2.9616356 12.87455 -3.8109891 -3.1906838 -0.7727842 -2.2139897 3.9212265 2.779585 3.3301108 5.9724865 2.9470809 2.6408963 1.8164294 -0.6836194 0.5807812 0.7442771 -0.6863295 -8.83405 1.05488 -1.7578474 7.079251 -4.773657 0.8299338 5.33429 8.035152 -0.9127195 3.3493018 6.175976 -0.19588724 0.8440567 -7.2393427 -4.361423 -2.8170223 -2.427257 -1.6053866 -1.7747664 -2.1959457 3.8026726 -2.1260433 1.0261426 2.3804815 0.27775785 0.97684085 2.5032284 5.2619534 0.29271078 -5.0498824 0.88029915 -4.011125 -3.8332367 -9.599122 9.0673895 9.660843 6.53485 -0.53771186 -4.9665093 -1.7076018 0.5246937 1.7701697 -2.3777888 -3.2135108 -3.801817 9.054195 -2.3518844 -2.3877602 -4.76274 3.2865627 0.33685 1.3063699 1.4959856 3.7086093 -0.47679824 -5.894657 -0.5463466 2.6529324 -7.744009 -8.4559 -3.91526 1.5863311 3.0860093 -0.3721571 -5.096395 3.8634124 -0.67075783 -3.2735445 -2.2184737 -7.0493093 -3.3042324 5.934435 -4.9064226 1.5181625 2.3885195 2.755195 8.91498 5.7112274 -1.2237626 0.22410549 -1.5764408 7.7989135 -10.322954 6.200971 7.317503 -3.9708807 2.9958398 4.2407136 -0.16275515 -12.0028925 1.8517162 10.055696 5.037485 -2.217786 -3.922398 9.045756 8.885363 -4.1089306 -0.7280704 -3.6237125 5.1741486 9.943852 -14.432431 -2.5978534 1.1858592 -7.373885 1.5196029 5.0987897 -3.060981 -16.082365 4.363577 -0.7284716 1.2600942 5.1550555 2.9675112 3.7419915 -8.652167 -6.69758 1.5225455 0.20505273 -5.065182 9.040971 -3.0531685 8.734245 8.06292 -4.8472395 -3.845628 0.72799265 5.935641 5.8605614 0.3486144 0.07111532 -2.0707605 7.6907425 3.368665 -5.1966014 0.4916701 6.1557603 -2.8952103 -10.4509535 -4.2782826 4.1310077 -2.225315 -8.806618 2.4471083 -1.3243519 1.7178073 5.2207565 2.2231793 2.853581 -0.46667543 -3.9994512 0.78297925 7.7454634 -3.7028925 0.7405556 0.41979128 1.9640908 -7.109442 2.907549 3.7158725 -1.5159537 -1.5546653 1.1458949 -4.2108617 6.949609 1.6882496 -3.6383564 7.0103583 2.6214032 -3.0532627 5.8387356 0.23286197 0.4996992 2.183159 1.3725508 -2.183757 2.7804472 -2.942329 -9.007626 1.0960501 -8.319919 2.274962 5.637685 -1.6740938 1.2627542 -3.1203318 4.3742075 9.735106 1.055436 -4.398574 -1.9254715 -0.8909311 -3.6893282 -1.7653284 -1.6261946 -4.124793 0.36345223 -2.4626834 -2.55638 -1.7579057 1.0013558 0.1541563 1.5435861 1.186305 -3.4150467 3.8656402 0.7857223 6.2150984 2.950146 0.72789496 -4.1145034 -3.4850404 3.8045328 -5.3943725 0.8216203 -6.420318 -0.64130414 -8.5569935 -6.341855 2.661153 -7.4945846 3.6230009 1.129825 3.6156213 1.5012201 3.1949306 1.7372843 -3.8754764 2.4539168 11.250753 5.865498 -1.8755593 3.9815946 7.608227 3.4015005 -0.446072 -12.232669 -1.2612247 -7.267886 5.785584 5.2476745 -4.283806 5.0187087 0.26428726 7.2148128 2.6970372 3.3345246 2.6550198 5.9785075 -1.5661076 1.5781235 -5.2323737 2.39639 0.05861947 3.5112925 4.693613	Xanthohumol(1-) is a phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthohumol.
151225	-1.9697635 2.1357625 -2.1801288 -1.8856134 -1.0731685 -5.4870486 -1.3441633 2.7681613 1.0713851 0.5793977 2.5222273 -4.640618 -0.03222148 3.4685724 3.7623072 0.60669756 3.6359222 0.054740973 -6.250932 3.7453883 -2.206189 -5.156461 0.7358263 -5.0471096 1.5116539 -0.76778847 0.4039566 4.0024133 -2.3637815 -3.1468804 -0.68682545 -1.6662489 2.8175788 4.4082494 0.60654545 4.3549504 0.9691371 2.0660686 0.9739813 1.5501481 -2.426722 2.4015622 -0.35392708 -4.1826186 -0.06923674 0.06509051 3.5759788 -1.0872978 -0.3990754 4.7861905 4.1339335 -0.05372064 1.2528733 3.4067056 0.50485843 0.64926976 -4.0488567 -1.9389491 -0.5569791 -1.2255669 -0.62904245 -3.164082 -0.28991818 1.5683329 -2.5149357 0.49013752 1.7937611 1.8288946 -0.7452706 2.9581885 3.4638438 0.21312034 -1.9754947 -0.4488976 -2.6736004 -3.0774744 -4.7651443 3.483012 4.6442347 4.438141 0.2474452 -3.8058856 -0.4197582 0.79379416 0.91701436 -1.5500318 -2.2649677 0.0653507 4.0974936 -0.86624396 -0.9506428 -2.4759052 -0.13600877 2.0177174 1.059183 0.6891824 2.256588 -1.5013571 -4.4751806 -0.59663117 0.39449388 -3.8845103 -5.0135565 -1.544855 2.4280753 -0.3784178 -1.922794 -1.6399862 0.17314562 -0.5417979 -1.0585321 -0.9427296 -1.632934 -0.62547106 3.0627794 -1.9823184 1.4254941 0.6975323 1.3268331 4.892481 2.0364373 -0.5958763 -3.0960073 -2.1970274 3.6032214 -1.8629601 4.2652936 3.340236 -2.7024825 0.8393852 1.9749349 2.0808144 -6.1868753 0.9158614 5.4686737 3.0580847 -1.3244865 -2.3248453 5.361179 4.919139 -2.1391838 -1.5717902 -1.9527978 2.034186 5.819802 -5.9956403 -2.3028252 1.2180548 -3.4538062 1.6722411 3.750955 -2.1469593 -7.4558744 1.4936185 0.058963522 1.6597973 5.641826 0.8042071 0.8490704 -3.5977304 -2.9290116 -0.54419756 -0.5346557 -1.1540241 3.5706434 -4.258465 7.3690214 2.3615654 -3.352716 -2.5719256 0.28205144 0.26269713 4.4781 -1.0158621 0.64071506 0.28726348 3.9047353 2.9752345 -1.8961208 1.0003287 3.2486265 -2.6530945 -6.013382 -0.82314736 2.3631024 -0.9248806 -3.8698883 1.3602445 -0.047256004 1.5038644 3.8508215 0.026242077 1.4430964 0.5558316 -4.664732 -0.45397794 3.325185 -0.8114292 -0.5080453 -2.001447 -1.8543804 -3.4874287 0.69197774 3.6194012 -2.023419 -0.5388551 2.4019313 -1.7246746 3.4787602 2.7578995 -0.9598733 3.8187964 0.019159041 -1.1547409 4.518189 -0.6664102 -2.6574562 0.64880025 2.2750895 -2.3626964 0.45657134 -0.8218391 -5.1627398 1.101546 -4.4922714 -0.46481997 1.4716742 1.0023087 0.053006828 -2.3571157 2.2660518 5.611853 -1.0345451 -1.4694649 -1.6630421 0.7061948 -0.82274026 0.09236887 -0.8336564 -1.6619723 0.18546335 -2.222093 -2.8681474 1.3254501 0.45808178 -3.4308937 2.2917466 0.71338177 -1.9832059 0.7098595 3.4546843 3.261664 0.8508807 0.59607637 -2.5031972 -0.37378168 2.4115617 -3.7272086 1.8823719 -2.9296284 -0.52060544 -3.7964005 -2.803891 0.9177379 -4.415654 -0.38814342 1.8463863 0.74939185 1.0135615 0.7918841 1.7895267 -0.041818127 1.3589166 7.507672 4.636951 -1.6042719 1.2071364 2.2348096 -0.38145196 -0.4240957 -4.7252326 -1.6753154 -0.58889884 1.9351945 3.4273493 -3.9345386 1.6671053 -0.28448132 2.6692548 0.27135992 2.79013 -1.1085598 3.6253567 -1.3552876 0.095517196 -4.0427775 2.2805116 -1.89908 3.2577116 3.4485598	4,5-dihydroxyisophthalic acid is a benzenedicarboxylic acid that is isophthalic acid (benzene-1,3-dicarboxylic acid) in which the hydrogens at positions 4 and 5 have been replaced by hydroxy groups. An inhibitor of brain glutamate decarboxylase. It has a role as a bacterial metabolite and an EC 4.1.1.15 (glutamate decarboxylase) inhibitor. It is a benzenedicarboxylic acid and a member of catechols.
136693217	2.8145518 18.751457 -1.6777537 -0.96661377 5.57948 -20.864128 -2.8380682 12.854856 9.647288 5.1324797 9.363192 -11.082125 -2.8015203 14.596545 5.0359473 -4.6566343 6.15643 -0.82355523 -27.524614 13.481285 -12.294146 -12.598263 -14.934903 -7.149899 -11.392003 -0.8825841 -2.0265064 11.216221 -2.1577048 -10.296901 0.3290931 1.2725 5.0979705 9.252134 15.5552635 4.930777 3.955372 11.002498 1.6317089 -5.3988776 -8.105375 7.2775865 -3.9903376 -7.8165665 -11.57952 -0.917153 7.124453 0.36998057 0.6207529 6.1547403 16.658833 -4.321809 7.495887 8.806149 10.8255205 -5.9999876 -2.8071334 -4.3627534 -11.845192 -6.845849 2.6635208 -3.5053563 7.2596908 10.251375 -6.9846983 3.5270405 1.6371572 3.4433327 3.9690087 2.6271012 1.4193718 5.6058054 -16.83736 5.364359 -1.2133911 1.4505537 -16.272303 12.561052 6.2293077 8.998106 -3.3150785 -9.21286 1.0989689 5.551092 -4.11318 -2.6142998 10.566392 2.6836963 11.684994 -8.198618 -4.970739 -5.384859 4.0330873 1.9492332 -5.404649 0.09102902 10.896018 -3.59067 1.390981 -1.3491312 4.9923015 2.4398267 -14.700584 -2.3162634 5.062791 -2.255799 4.876399 -4.520124 4.577741 12.34043 -11.097996 -4.709274 -5.5476522 -2.3959515 16.725142 -4.4513626 0.9776502 1.4410146 11.203829 9.348599 11.821329 -1.0762347 -23.65514 -1.45066 11.864273 -15.2180605 23.124763 9.6117525 -2.4798303 13.443775 8.113335 3.7003176 -17.57 15.339145 24.437374 2.7957804 8.19589 -3.3829126 15.921514 16.728186 1.1678239 -4.808317 0.28675944 10.100458 21.989067 -11.04806 -4.7050047 20.170883 -17.884363 3.1955168 16.249058 0.9785054 -25.950888 1.3387465 -3.270649 4.576977 18.189398 11.758274 13.511279 -11.467084 -8.031874 -1.0180703 -21.27411 -3.4555676 6.599374 -11.1487 28.528814 8.446555 -11.127393 -5.8624644 5.8295918 4.2634296 14.564668 -6.544855 1.6779125 -4.968403 15.037724 4.4402385 3.879328 3.5011559 -1.2489241 -1.5149628 -4.889863 -3.4791722 10.780356 -2.871884 -1.6304742 -2.9309893 0.48011985 -6.420615 14.147527 4.322428 2.6893506 -3.2428384 -6.4788446 4.4885225 3.7575078 -5.635706 -5.7479997 -1.440537 -4.613921 -11.428122 10.112788 13.17882 6.1044173 6.0587645 1.696682 -4.0888453 11.270929 11.957128 3.2053838 6.2088885 -1.3950888 6.9579525 1.5221508 8.61585 -0.53149223 7.711006 6.239662 -3.87055 -3.9182045 -16.463423 -7.8104753 2.985688 -9.951491 -9.591299 -1.477879 -3.8935442 4.8667517 -5.027324 -0.8631909 11.768849 -1.0501357 -0.29484844 -4.972785 0.06662725 10.012586 -3.337847 -2.3652434 -4.0865 2.5067255 -5.761037 -4.1612105 -2.5210867 7.0647755 -4.1908364 1.5575153 -5.606035 -1.4267352 -1.0166413 7.6070237 6.6046596 5.7014604 0.9668638 -1.5662788 8.617742 -0.61647844 -17.44277 -3.0575001 -2.5635397 -4.7331495 -4.9802256 -5.4480476 1.5148908 -0.49003688 -4.313952 2.567916 2.4572961 2.7773635 0.23530054 3.4447966 4.8658776 8.07919 -3.0107424 18.546154 2.3477356 2.7203984 -8.864892 0.54023015 2.76661 0.8493127 -11.646496 -7.0969343 3.8073292 6.7433877 -11.81234 2.53064 -6.74151 5.3838787 -6.170883 4.9338617 -5.5934334 12.766707 -6.5941296 2.2803864 -9.971714 -4.894719 3.3268847 1.9035023 7.480755	2'-MANT-GTP is a purine ribonucleoside 5'-triphosphate that is GTP substituted at the 2' position by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a 2'-MANT-GDP.
135398683	-0.09190741 5.893371 -4.3587627 0.5926805 -1.8697996 -3.5418599 -4.3063226 1.5598443 0.58835435 1.102663 2.978963 -5.1842256 0.9223482 6.844892 -0.2953591 -0.53784513 1.7139394 1.0968822 -8.403487 2.8024254 -3.6567943 -3.1796174 -3.3874385 -2.6716387 -3.2927003 -0.108927324 -0.50824356 3.3817976 -0.16246313 -2.618295 0.5328428 -0.4002866 3.3696537 6.0564003 4.5842004 3.7558615 -0.36216617 0.49711627 1.4383271 -1.7082387 1.019041 1.1248819 -1.6294436 -3.5595973 -1.9781135 -0.429072 1.6341716 0.2745453 -0.0044967458 0.92069536 3.483405 -2.1071265 1.0026888 3.7477617 0.3883075 -0.94847775 1.4005736 -2.9777381 -3.797299 -1.3055251 -0.16881329 1.229087 0.6115377 2.1907046 -3.5008023 0.16887167 1.0770569 5.789471 -1.2404457 0.59401697 1.7360002 1.8427137 -5.5178742 -4.4361534 0.23417327 -1.3057413 -2.7503994 4.697862 6.638062 4.805852 -0.5805183 -5.3002048 1.5445576 5.234967 0.4604206 -0.8751261 2.2169836 0.44329488 4.499784 -4.4322658 -2.051815 -1.4892144 -0.15140554 0.76240295 -2.9156408 4.38078 0.5904765 -2.3726184 -1.7209029 -0.5258076 0.4536385 -4.8441496 -5.8010297 -1.9523267 4.892458 -1.6656064 2.004034 -0.09900144 -1.6487608 3.3167393 -2.338163 -2.2876353 -3.4446824 -2.6885688 6.8450513 -2.4421098 2.1977537 0.07052305 3.3888817 5.1627984 2.1232193 -1.3505158 -7.5026917 -2.6211782 5.0200863 -2.7097306 8.875706 1.5926803 0.26850408 5.7147913 4.1531014 0.85207945 -8.340544 2.7524054 9.808766 0.7990402 2.7973459 0.6294586 6.6162457 7.492058 0.31211248 -4.825918 -0.2165659 6.7120233 3.5850296 -0.50304127 -2.730092 5.114466 -3.9677827 -0.112208605 1.4992785 1.3165333 -11.967353 -0.95814294 -0.9272828 -3.5253 8.078815 1.2748904 1.190305 -5.8217607 -1.1981947 0.13095069 -7.464376 -2.2938068 2.1884813 -5.6268697 5.4187264 3.6465294 -1.2338499 -1.5474405 -2.4383767 -2.2309995 4.2763453 -3.2046845 2.188294 -1.1569626 2.0575304 2.9121766 2.526356 3.487648 0.78173745 -1.8755585 -1.1731098 -1.8228852 5.5275607 -4.0780535 -2.897636 3.4339209 2.0123878 -2.240231 7.59365 2.803878 0.66098267 -2.8893497 -4.1838064 1.0646944 2.0060709 -2.3452477 -0.8605512 -1.6686479 1.8606858 -4.6756225 2.766747 3.8290083 0.70528835 3.8350866 2.0978928 -3.5187497 3.651283 2.3927677 1.5122193 6.335636 3.792076 4.4044943 6.932409 2.4104495 2.0404596 1.532658 -3.0563025 0.15415166 2.2286768 -9.376934 -3.9589717 -0.64795434 -6.0816097 -2.7648308 3.616859 -5.3980074 0.49571386 -3.6233494 -2.0813196 2.981281 -0.0658682 -2.4200392 1.2088381 1.4362293 2.1716702 0.058420863 4.074766 -1.0582552 2.6022396 -5.696928 -3.9270642 0.2976391 -1.8711026 -3.2095013 3.7877169 1.4247174 0.764791 0.94083214 4.95379 1.3300428 1.8039099 2.8635955 -2.0888484 2.4875567 2.8270166 -5.226619 1.5928192 -3.2161114 -2.4891796 -3.521706 -5.2971625 3.4341664 -6.3300695 0.6674305 0.16541383 1.1192151 2.1917017 1.7288531 0.5157024 2.5297244 0.43772644 3.2717364 3.6455302 -3.1824396 3.2245543 0.45109418 -1.0808781 -2.8432136 -3.6789062 -2.6955023 -0.52083653 2.443048 2.775072 -4.532972 -1.7140771 1.035886 2.2313871 -3.0978909 0.94110346 -2.248026 5.5296865 -2.1035802 -1.0929167 -4.782175 1.2905073 -0.3214965 -0.8724577 1.4208262	6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one is a member of the class of pyrimidodiazepine 3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one bearing amino and acetyl substituents at positions 2 and 6 respectively. It has a role as a metabolite. It is a pyrimidodiazepine and a methyl ketone.
52921579	0.4655976 6.9070735 3.5659645 -7.3869085 1.4188144 -14.321341 -1.8981397 3.3440387 -1.1713889 3.6745214 4.7119055 -10.437669 -3.9413898 0.9958041 -0.6232557 -4.075296 1.1413984 0.5082131 -17.951986 4.969508 -9.741757 -10.527578 -1.8744678 -12.343573 -5.588645 5.88667 1.1292188 10.682286 -3.6716285 -8.783771 1.5455906 -6.637633 -1.7513329 8.926018 13.922368 4.5410414 -5.8856826 14.61832 -1.1328892 8.184736 -8.139845 -5.7631106 -1.5546567 -2.7952268 -10.903374 -1.1141062 -2.2944527 4.8257523 -0.39270318 14.555988 9.933204 2.593615 8.123736 3.442614 10.679842 -4.864786 1.6873461 1.9051633 -2.405445 -2.4495847 -0.29672512 -12.225651 3.037982 12.516184 1.3776712 2.3414958 2.6346042 0.72503024 3.9818962 -4.7628384 0.09650886 2.185907 -10.543446 6.729792 -3.7650845 -1.887258 -8.2 9.590285 0.5298029 3.9334013 -11.26263 -4.794883 -2.8532302 7.3771467 5.14305 -3.1302776 6.1436505 4.154533 12.267802 -5.4332166 0.9786932 4.5099745 2.5156233 0.78876513 -1.3459972 -0.87268555 4.2761555 0.79302484 5.331111 2.5544794 9.116498 2.4971707 -8.945819 -2.5796013 -4.4251156 5.1526575 0.03753625 0.64838564 0.6358454 10.416468 -8.242116 4.5762596 -6.4610405 -1.7311839 6.5398226 -4.099739 -1.527145 5.8201995 9.794059 8.754721 13.43205 2.9584665 -9.08456 -3.376602 3.7674177 -19.367434 14.974233 14.502641 -5.085704 7.527456 10.507191 -3.429661 -10.13213 11.122796 14.535126 -0.8810143 4.3430123 1.3742567 18.80875 5.2043805 -9.152917 -0.3544543 0.18571234 5.986088 17.522472 -14.279215 -5.7105837 14.039699 -10.504767 2.538517 5.226344 2.1113396 -10.839722 3.8337626 -3.8843715 4.2264767 13.067606 11.436708 18.919973 -3.489507 -16.530087 3.0013762 -6.7106733 -8.036731 6.563781 -2.9205422 17.211054 10.258607 -8.958552 6.2466617 6.84402 13.544157 0.9088668 2.6016128 -3.2141569 -0.69106376 15.947897 9.8984785 -11.00152 -13.821201 -1.0258883 1.1426107 -8.491902 2.0807748 5.895802 1.6110868 -2.9505756 -0.5229406 7.0081415 7.8755336 6.50778 15.4853325 -0.43316346 1.8396369 -1.0838408 2.6668863 3.5850315 6.2493467 4.8075643 1.1567937 -6.426965 -0.80925184 5.5294933 9.911754 3.7207134 -4.573782 0.80075824 1.297727 1.7784481 6.118663 -3.0695064 -2.8480098 0.2084325 -7.9444075 -2.3468494 2.632995 -6.5074883 -2.4722004 8.778448 -4.215426 -3.9264553 4.7901487 -4.822527 8.492551 -17.667383 -1.4188032 -8.489464 2.18539 -5.0957427 6.679344 2.2773104 3.6859362 -4.52085 -5.0021796 2.4186041 1.2488488 15.306048 -0.47411105 -9.164976 -1.428105 -1.3660538 -1.8461598 1.4046223 -3.1459322 7.7646537 2.5677428 2.0511932 -3.6952677 -6.0706725 2.4631796 8.320184 1.4566178 -4.564857 4.314139 3.7797167 1.9424514 7.2263227 -10.423683 -6.084053 -0.095182925 -0.51803595 -6.583628 1.4902352 -3.9950876 6.960241 1.1550322 2.506467 -2.9977534 10.656979 -3.3123796 -3.8254488 -4.3391337 3.4102304 3.987931 8.495895 13.047695 -3.0815468 -6.67283 6.6891546 -1.5481602 -5.388293 -1.9757068 -1.4261866 -0.63118327 11.027314 1.430399 -0.3695981 -6.1287785 8.723245 3.1733935 10.158419 0.86208636 12.5198 -4.8248973 2.6948645 -15.6400795 2.1971536 -1.7118021 5.9497886 6.5347257	L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3. It is a conjugate base of a L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid.
72551450	-4.878504 3.8538873 -0.41464096 -2.5392096 0.013181556 -16.2017 -4.1884427 1.077357 6.3652635 1.5446683 8.727289 -11.926836 -4.9113193 18.574623 11.408378 0.6776675 9.878442 -3.9072652 -23.847153 10.486639 -5.83992 -13.863962 -2.296651 -7.2307158 -1.5156456 0.32562733 -1.0822948 11.218172 -1.7223096 -3.841785 1.3789363 -1.0614384 6.347551 7.62655 8.457511 4.2047663 -2.0515745 5.869323 2.5640702 -3.2085743 -4.836624 2.813321 -3.8633306 -8.995936 4.2288556 -3.2519085 8.287223 -3.3989773 4.6481857 17.052425 8.392724 -1.9515516 6.462786 4.4499507 4.552045 4.583781 -9.198544 -0.23593627 -4.453411 -2.3775246 -3.1237206 -6.2066355 -2.534042 4.0067186 -2.4144828 -2.9137132 3.1689336 4.726577 -2.150385 2.6863315 4.9057326 -1.4666362 -4.9793334 3.267004 -3.1004243 -8.309593 -14.425474 17.683783 9.380479 9.723873 -3.5554867 -8.116006 -2.3633955 1.2163092 4.0934224 -1.6989554 0.90515494 -3.30559 14.424524 -6.430855 -3.075511 -7.7859073 -0.79547197 0.07491416 2.7372837 0.031413615 5.37769 2.132226 -3.4676974 -0.9399563 4.2349133 -10.924373 -13.2050295 -2.2044163 10.096482 4.357413 -0.80315584 -4.887023 3.4038002 -1.0645294 -8.8004 1.5362244 -1.2355878 -0.4913656 13.764153 -8.502369 -1.0866804 -0.8779387 7.349732 10.824784 9.58271 2.0445278 -9.406768 -4.7639375 10.687933 -14.972996 11.966262 7.972039 -13.346924 5.0398736 1.7617521 2.801459 -13.787238 5.88407 20.795689 8.809211 0.2564057 -5.7653437 9.866036 14.890024 -7.7592077 -3.448612 -2.4378586 7.0916433 18.59349 -9.210186 -4.71727 5.457974 -11.1272955 1.0524348 12.560938 -1.5216506 -19.972275 5.0264087 -5.847897 6.5617523 14.067968 3.994203 6.5464187 -11.423149 -10.244109 2.1553578 -4.0577025 -4.1776166 13.696077 -4.546335 22.163813 8.690554 -5.1988516 -5.305914 4.0471325 8.044324 9.361045 -3.76765 0.6649375 0.10447618 8.054058 5.6751184 -5.2738466 3.8883545 -0.9375456 -2.1311 -14.095369 -4.5646105 4.5652146 -5.6082993 -5.383798 1.9428202 0.7109754 1.8427479 7.214923 0.93338394 2.7099025 3.8381941 -7.0338864 1.5813644 4.44726 -3.0730906 -1.5077794 -2.5792265 3.0491385 -8.257857 5.410706 8.219632 -0.19122016 -1.3696166 -3.8712118 -1.520736 4.0287943 4.661585 -2.2232919 5.2617836 -3.6300392 -2.245165 2.4106038 3.8550546 -0.8672498 6.3879304 -0.5489516 -6.4704266 1.3828969 -9.440685 -5.2153187 1.4901922 -7.2672663 -6.573087 5.6037555 -2.7592995 4.340755 -5.6098275 4.992169 10.614039 3.788607 -1.7256823 -6.5258203 -0.50061643 1.4244767 0.9600543 -5.5157776 -5.8021326 -0.8421649 -7.6136827 -6.649707 -0.60819364 6.8400526 -0.27715185 4.7471633 -3.4669595 -2.8740137 -0.122127734 1.7047111 7.7152553 1.9537368 3.9106355 -1.4228139 2.1522346 2.6393251 -12.484461 0.32988816 -4.5593657 -4.0375614 -7.8954115 -4.963826 5.560768 -7.847842 -0.4692581 1.928035 1.9587562 4.0176263 5.7909913 5.6898494 -4.483422 -0.41832554 13.043192 15.500365 3.5352645 5.048966 3.1965816 5.656632 0.18810144 -10.604813 -8.634439 -5.855365 7.1109605 10.460189 -9.389927 1.4887139 -1.9455478 13.157941 3.9483914 1.0993962 -1.5359542 14.509389 -3.330034 3.6668954 -10.147518 1.6662891 -5.058883 5.3381042 5.4462023	3'-O-methyltricetin 3-O-alpha-L-rhamnopyranoside is a glycosyloxyflavone that is 3'-O-methyltricetin substituted by an alpha-L-rhamnopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-L-rhamnoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative, a trihydroxyflavone and a member of 3'-methoxyflavones. It derives from an alpha-L-rhamnopyranose and a 3'-O-methyltricetin.
9548789	0.56226915 3.3652618 -0.23689236 -3.1598444 -0.8748671 -3.592164 -1.6747009 3.1299415 -4.4799967 3.809348 4.647954 -4.3625355 1.7051308 -0.15249649 -0.12749091 -2.7944276 2.2921383 3.4759011 -6.6882453 0.8523256 -1.6202087 -1.9552848 -0.49162197 -6.491504 -2.384741 3.7721353 1.1806535 6.32889 -3.1728408 -3.838373 -0.67591405 -3.1404686 -0.3282077 4.0095124 6.036917 5.182574 -1.1941717 7.2487087 -0.47046596 4.6432486 -0.43111765 -5.0791197 -0.51683146 -0.92198735 -6.251247 1.8737546 -0.17831174 1.249155 -1.8099624 3.2322392 4.472598 2.5965211 4.388146 3.7029896 2.080893 -3.0928504 -0.9932753 -0.57120454 0.5492902 -2.0907612 -0.12318562 -5.611621 0.27358168 7.0730247 1.0310835 1.0200576 0.7731186 0.27304912 3.3050084 -4.2044883 2.1838093 0.10163747 -2.54287 2.3294322 -1.1061329 0.38912323 -1.5801098 3.6233106 1.8161836 1.8887067 -3.6438253 -1.8253531 0.9785416 5.090492 1.1430161 -0.78309286 -0.2927611 1.1109229 5.369062 -4.022623 0.83510774 3.7960954 4.409185 -0.29608893 -0.6611563 -1.1539373 0.18505214 -0.7806752 1.5762064 2.2361917 2.6116176 1.4516872 -3.6698236 -1.4727212 -4.9784064 3.0062053 -0.3977409 0.63597554 2.9257126 4.1265798 -3.2107558 1.7612095 -6.2667303 -1.991057 -0.66349006 0.057777062 -1.6228975 3.7943058 2.7981186 6.1351905 6.7468286 1.7637689 -1.0494667 -0.6192673 3.258758 -9.433103 4.9941745 6.6764154 -1.7730277 3.984063 6.2858467 -3.9445796 -2.721412 1.5460522 4.1471205 -2.1070573 2.5505607 0.6064083 8.689075 1.5626875 -2.7570047 0.47082165 1.2113662 3.8850899 5.8601193 -8.959849 -3.2280831 6.2335706 -5.225044 0.028487653 1.2092054 -1.1988027 -6.0154643 1.050432 -1.7160062 1.7436913 2.9882355 5.0761847 8.929546 -1.319183 -7.353665 3.4036207 -1.7871672 -3.6630206 4.6331162 -0.22934557 2.846279 6.0873685 -2.8930058 3.2246292 1.2733543 4.3343573 0.026593447 1.1117892 -0.91038555 0.15795648 7.873853 2.2340662 -5.6876564 -5.341544 1.2746814 0.047272198 -3.417941 0.8375575 4.75037 2.123576 -2.6283379 -0.3753949 2.6976874 4.1861067 2.654203 7.0106187 0.1682617 -1.0247291 -0.3112504 2.6385074 3.007276 3.6987622 3.6312988 0.94740856 -3.8840485 0.0580827 2.0909524 1.6999136 1.0709901 -3.5314486 0.9876319 -0.40655607 1.6374776 -0.13005708 -1.9557252 1.7282864 3.8307757 -6.4012966 2.5482934 -3.1570237 -2.1493962 -3.0173664 4.969598 -2.5431454 -2.5698545 5.552991 -4.1828256 3.44159 -9.536744 2.5591755 -3.6346722 0.5422618 -4.060987 3.737668 0.96405697 0.6464346 -2.598542 -2.5658848 0.7741435 0.4520326 6.1689653 -1.3572091 -3.7943537 -1.6975044 -1.5832309 -1.232792 0.8569424 -1.1911608 0.66577435 1.3503824 -0.15477249 -0.17248917 -3.0309043 5.741928 5.188488 -0.055532813 -1.050222 1.9442911 1.5114075 -2.8622148 5.5519605 -3.6565537 -4.170726 -2.784122 1.6188968 -4.1996655 -1.4215139 -2.7855256 1.0081427 0.82092184 3.2179856 -3.4783266 4.855495 -1.8240693 -3.9696295 -1.1914723 1.0482597 2.139615 -0.45294088 6.893021 -1.6054446 -0.8434676 3.3701737 -3.1500413 -5.2064643 1.6707549 -1.6186324 -0.83577716 4.729358 2.4002106 0.7428473 -1.4371566 4.849199 4.316292 4.2588615 0.056068145 3.2960508 -0.264352 1.3836803 -2.0124736 2.578865 -0.12003004 2.9270031 2.2828488	12-oxo-cis-dodec-9-enoic acid is a C12, omega-oxo fatty acid with a double bond at position 9; found in soybean, a metabolite of both linolenic and linoleic acids. It is an oxo fatty acid and an aldehyde. It derives from a cis-9-dodecenoic acid.
303570	-1.2728804 1.4672664 -2.5916529 -1.1875528 -0.15605524 -1.9745984 0.48768926 1.9042919 -2.3317556 1.3247373 1.6383208 -3.5942156 0.10541296 0.54829913 0.5593015 -0.976835 -0.75388813 -1.226933 -5.750578 2.4777966 -2.3104162 -3.0404508 -1.0595514 -2.4945242 -0.63159513 1.495229 -0.46191788 0.72409487 0.2510862 -4.9609914 1.4856596 0.053816892 -0.5726587 3.4589903 2.869991 1.5678029 -1.8871233 3.6070058 0.37100762 1.4781191 -1.2808695 0.2999174 -0.28088865 -1.592696 -2.1638548 1.2044252 -0.09191664 -0.67558527 -0.20741755 1.8889096 1.6792599 -1.2178817 1.054608 0.7060929 1.5210721 0.49868327 1.1938086 -0.29087627 -0.48865408 -1.6834108 -2.4963658 -1.1125286 3.0314622 4.8903246 -3.2346892 1.976961 1.204155 -0.4480095 -1.0401878 0.42960432 0.06826663 1.3183465 -2.8840075 0.47201216 -1.5418321 -0.3484977 -0.38522056 0.61028904 1.554525 2.5810218 -2.389411 -0.34178418 -0.2914831 1.6304009 2.4064896 -1.1506245 1.0766519 1.8352777 1.6628457 0.03229657 -0.78885067 0.5655118 -1.1008663 0.78577673 -0.59058106 1.0773335 -0.4830116 -0.5593013 0.9148774 -0.11686392 1.1292261 -1.0152199 -0.18877327 -0.6224755 -0.97684383 0.20394668 -0.6899946 -0.14867546 -1.3604107 -0.15864052 -2.3777273 -1.1995368 -3.5003843 -1.626943 0.5194535 -0.22261569 1.0846488 3.155719 -0.42500252 2.051586 0.90170825 0.7353848 -2.0252912 0.5131956 0.7305396 -3.1682186 3.4052668 3.4171786 -0.6011848 0.24805814 4.3470078 -0.013691053 -3.6726072 2.3710206 2.3039205 0.345528 -0.16097735 -0.37500674 3.9303713 -1.1481788 -1.8559047 0.75099844 -0.50533557 0.6760285 3.0643213 -3.082078 -0.29986888 1.7662643 -2.1713986 0.9981462 1.131047 -1.7178274 -3.3865342 2.1107244 -0.14429148 -0.60861784 2.291886 0.66959494 1.9625629 -1.4881427 -1.7714258 0.28267035 -2.4626026 -0.96985555 0.11429639 -2.2480006 4.824557 3.532183 -0.20042622 1.437963 0.75994265 1.8591658 1.7290579 1.5745072 0.3915449 -1.6427845 4.8964424 2.286179 -4.462315 -2.9594042 1.7754982 -1.1067821 -3.2009833 0.14381169 2.4857094 0.8448114 -1.7814251 0.9163376 0.22923055 0.56728315 2.7353523 2.112619 1.6356992 -1.0962157 0.55262375 -0.24924979 0.4721834 0.839808 0.40223163 0.38784742 -0.56685865 -0.85740316 0.4886101 -0.82497096 0.77996767 -0.7091413 1.2726645 0.51753265 0.43225408 0.80317444 0.39686936 1.2878889 1.6594203 0.039655253 2.2914183 1.3736262 -1.2797542 1.437193 1.322075 0.2065124 -1.6299727 0.13934842 -1.5488092 1.7567936 -3.6179814 -0.48239207 -1.5075133 0.61984736 -2.222363 1.3903476 1.2426393 2.7026858 -1.9568729 -1.0051348 0.84324616 1.7290726 -0.32142535 -0.7752491 -0.9155578 -1.0162028 0.06679466 0.9075397 0.76364195 0.22730741 -1.1316934 -1.0889512 -0.71906024 -0.21962559 -1.8837589 0.5216274 2.4000819 0.24402265 -0.27797112 2.490623 -0.81570446 -0.01249261 2.420772 -2.842989 0.9672275 0.15392846 0.8621223 -0.927528 -0.2862258 -0.64242435 0.7803622 1.1171076 2.8309412 -0.0764135 2.443119 1.0092558 -2.0150821 -0.56802744 1.0103943 2.1395948 3.2827306 -1.734366 -1.4382604 0.18995742 -0.06667906 -2.654483 -3.8041558 -1.4504908 -0.18929867 1.6239572 1.7737803 -1.1638035 2.281073 0.104793236 1.8551371 0.7592733 3.1127703 -1.7672359 2.3818285 -1.6968851 -0.81796575 -4.0749125 1.0072551 2.1557689 2.9561675 0.6760382	4-azaleucine is an alanine derivative obtained by replacement of one of the methyl hydrogens of alanine by a dimethylamino group. It is an alanine derivative, a leucine derivative, a non-proteinogenic alpha-amino acid and a tertiary amino compound.
10971	0.05611892 1.6723869 -1.7945417 -0.17922348 -1.5238575 -1.9560318 -2.1035347 0.40331113 -1.101492 2.1764243 0.73145956 -1.9709508 1.9175484 -3.1392193 -1.541604 -3.716082 1.2706431 -0.6849544 -5.273374 1.8996906 0.5763614 -0.4610794 -0.95725775 -2.0424366 -0.95520276 0.4152016 -0.42929316 1.7272843 -1.3801343 -4.262422 -0.87010837 -0.7809018 0.40974605 3.5564437 2.320274 -0.47003442 -1.4096634 1.3220625 2.5523195 1.127093 -1.711829 0.9876037 -0.15030354 -1.2539346 -3.8248346 -0.44216162 -0.15606248 0.19271047 -2.1914577 0.15465142 2.2543244 0.2066805 0.65934163 2.111729 -0.13140705 0.6207524 0.69041634 -2.0230362 -0.81578237 -1.7490429 -0.3915166 -0.72550637 0.5889625 1.4439465 -2.5254889 2.8309665 1.8520318 0.4297295 -0.8138766 1.6144116 1.9621586 2.716586 -3.5839458 -0.7948144 -2.5084682 0.07399788 -1.1951174 -0.6301546 1.0558472 4.2097435 -1.300137 -1.528959 -2.4546824 4.4921074 0.737627 -1.5187443 -0.2331483 0.33421975 0.9569248 0.33756068 -1.5836289 -0.88218415 -1.6395376 1.6842161 -0.7572814 0.03840049 1.1603281 -2.370688 -1.1169883 0.12445797 2.6220393 0.30631158 -0.8629475 -0.45733047 -0.49557582 -0.56988704 1.4013559 -0.5741196 -1.4266001 1.5059276 -0.24573633 0.12606883 -1.5476873 -0.22465457 1.814465 0.48349753 1.7197642 1.5816528 0.67570186 1.6732461 0.025028959 -1.6217872 -0.43559855 0.0184539 -0.52178776 -1.628196 3.0150352 2.5698233 0.7342328 0.7130358 3.037612 -1.6743393 -1.7643795 1.749867 1.6294751 -0.6649736 -0.31276464 0.3620429 3.3537552 0.9614855 0.87122536 -0.66995704 1.2841032 0.5510731 2.6547203 -1.5053613 -3.008489 2.9129262 -1.7287431 -0.1527252 0.89683145 -0.877673 -0.15641078 -0.14961609 0.7815883 0.6673127 1.217905 1.2793312 0.3610084 -0.35362992 -2.36 -0.6151166 0.49014857 -0.09367646 0.5649832 -3.0941825 3.9278831 2.099656 -1.4810411 -0.62974054 -2.0332308 1.2939627 2.190257 -0.51138866 2.0583887 -1.3507653 2.157046 1.0219709 -1.6790109 -2.637177 0.6485015 -0.6370233 -1.0247445 -0.04115963 0.5143104 1.2166929 -2.6461995 0.37205067 1.3600563 1.0639324 4.3515906 1.78176 0.10953393 -0.6533502 -1.3787812 0.93588054 2.2052467 1.666646 2.5724957 -0.5770982 -1.3272566 -1.5833584 0.46412483 0.96360993 -0.16870202 -1.0665832 0.58230937 0.96930563 1.0116602 1.3757567 0.23780674 2.178244 0.5034795 -0.98629254 3.3432858 0.99245656 -1.6333144 1.5561211 2.2010703 1.5826138 1.3393905 -0.63418907 -1.3562515 0.59397453 -2.750492 1.8645383 -1.0925943 -2.1177428 -2.3596504 2.067808 -0.07060738 2.2362223 -2.4962912 0.35544133 0.20748203 2.0389552 1.9560126 -0.36655986 -0.36961251 -0.8549501 1.954979 -0.36825478 -0.809438 0.28244123 -1.8556545 -2.4793675 1.5341055 0.02728128 -1.4198599 0.055371895 1.53029 -0.91893286 0.6528522 2.2276285 0.70934194 2.5763476 1.6980375 -2.074098 0.86639464 -2.204945 -0.2995967 -1.1712723 -1.0393932 -1.2508279 1.2352827 -0.4987734 1.3083155 2.1398952 1.713851 -1.2236992 -1.974213 0.40022045 1.5562811 3.2100143 1.4161384 -1.258289 0.2933187 1.9991555 -0.15949905 -0.9469024 -1.1978482 -2.3207028 -0.79061985 -1.1625216 0.93588305 -0.6533486 -0.26646912 0.0061740763 -0.04303476 -1.1883948 2.7800555 -0.63213176 1.4147073 -0.77196866 1.3383951 -2.0016632 1.5734774 1.050074 1.143441 2.0409336	Cellocidin is a dicarboxylic acid diamide resulting from the formal condensation of both of the carboxy groups of butynedioic acid with ammonia. An antibacterial agent produced by Streptomyces chibaensis. It has a role as an antimicrobial agent, an antibacterial agent, a metabolite and a pesticide. It is a ynamide, a dicarboxylic acid diamide and a primary carboxamide. It derives from a butynedioic acid.
145944415	-0.5019839 2.0624888 -1.5299172 -2.2796867 -0.8470664 -4.433668 -4.1164546 3.2699132 0.6715188 1.3681779 5.361365 -6.684357 -0.05543267 8.417836 4.0680084 -2.0138454 4.009192 -0.9927608 -8.192818 2.4367623 -2.6208682 -4.84662 0.27305308 -3.0507402 0.9512449 0.1335051 -0.7533287 4.643933 -2.0881155 -3.274624 -0.9825609 -0.94843894 3.0923955 2.803121 0.51656795 3.5489635 0.062486306 2.0622144 0.52907526 -0.3772272 -0.2762784 0.5201347 -0.32345474 -5.76451 2.0833132 0.1309034 5.382618 -2.1061583 1.3488792 4.3632593 3.9186542 -1.2073094 1.4833404 3.5449562 -0.74430877 0.7830588 -4.1169953 -4.4394045 -1.8635049 0.08285497 -1.937114 -1.5130267 -1.5069488 -1.2813951 -0.890566 -0.18109466 1.3581765 3.3000584 -0.4875143 1.9031613 2.8670921 -0.9557842 -0.44955093 -0.5848731 -2.44543 -3.1090236 -4.5154524 6.3140087 6.17689 4.539203 1.2677201 -3.4514897 0.7916191 0.25557062 0.57310367 -0.39808804 -0.2996752 -0.42615765 5.4156723 -3.205044 -1.2121933 -3.0064905 -0.93521065 -0.97420245 0.77344453 0.8702986 1.4230093 1.0850219 -3.1442597 0.90327483 -1.5973202 -6.211189 -4.8595896 -0.8218564 3.1164868 0.37816322 0.40579325 -3.211323 2.40359 -0.99968666 -3.4732955 0.10052216 -0.6027962 -0.5786041 5.107903 -2.246895 0.7200849 -1.8338379 2.0536335 5.2191176 3.923579 0.05862905 -3.1946657 -3.3196726 4.5508714 -4.6390758 3.1815655 3.6747386 -2.2093122 1.4272803 1.9442493 1.0263857 -5.0538573 0.1312923 6.835094 4.1462526 0.0938236 -2.493653 3.0159745 6.4471507 -1.8171924 -2.2702994 -2.959802 3.701794 6.965209 -4.256657 -0.7123419 1.1312335 -3.6876266 -0.88403696 4.7809653 -1.5221802 -9.84527 0.99614936 -2.260916 0.8912499 3.686423 1.0029881 -0.9406677 -4.931954 -1.1821178 0.13484281 -1.4983754 -2.3877969 6.7168264 -2.5708125 5.4794307 3.0269454 -2.0242496 -2.4759598 -0.1298874 1.7331522 4.530764 -2.274155 0.6933837 -1.2065113 3.7485635 1.6786717 -0.7606509 2.5110223 2.8099115 -0.915603 -6.0060077 -2.108964 1.0706002 -1.0305676 -4.3260264 3.014136 0.015424453 1.31898 3.205285 -0.30118033 -0.39398134 1.0889715 -4.8149776 -1.4926677 1.699006 -2.162202 -2.0704317 -1.5430486 0.27421382 -4.6531553 0.5266157 2.4084504 -1.4564201 -0.1251977 -0.56014746 -2.509202 3.1160562 1.7687318 -1.7362572 4.1031 0.20114934 0.29334462 2.4647894 0.033554852 -0.124291934 3.747293 -1.3235025 -2.2042964 0.4160562 -5.3160114 -4.3649225 -2.0945363 -3.4842281 -0.9266508 5.8873568 -2.7979002 1.081492 -5.0933943 3.0087538 7.0292797 2.4755638 -1.3743086 -3.0642068 -1.33005 -1.6950668 1.3393459 1.1104093 -1.7624438 1.458251 -4.616093 -4.2474947 0.22554655 1.0959501 -1.7321047 2.9447722 1.0619177 -2.4279025 0.6615796 0.894283 3.7255967 2.75698 0.08978385 -2.7595685 -0.7637377 1.8873426 -2.0566525 0.9159914 -5.911567 1.16979 -3.090736 -2.7270687 4.299763 -5.7580357 0.42934924 -1.3343644 -0.48052022 -0.5248324 3.3608632 2.7355456 -1.8506984 0.20497517 7.062996 6.2323146 -1.5485518 3.6142342 3.6160054 1.1574572 -1.1235443 -5.7308393 -4.0928464 -3.140081 4.5741606 3.7771137 -3.4119549 1.1400961 0.34360337 5.2426486 2.1500661 0.32136348 0.9440338 4.308841 -2.4718947 1.4949303 -3.118079 1.1524018 -0.56813234 0.6931827 2.3409822	4,7-dihydroxy-5-methylcoumarin(1-) is an organic anion that is the conjugate base of 4,7-dihydroxy-5-methylcoumarin, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3. It is a conjugate base of a 4,7-dihydroxy-5-methylcoumarin.
6440643	4.3204703 9.021107 0.6624752 -8.315646 -1.0599741 -9.63454 -5.2677083 5.6216526 -9.932776 6.0502524 10.393807 -10.999977 4.814154 1.0662208 0.079183854 -6.937537 2.203418 4.139111 -16.192513 5.121592 -5.9878736 -6.945991 -3.117345 -12.66015 -5.310877 6.4706087 5.203772 10.701286 -7.129858 -9.784612 -1.2780932 -4.537922 -1.4912887 9.055202 11.99287 8.941527 -3.119972 9.4026165 0.7925044 7.802711 -1.1052474 -6.5992274 0.06146294 0.08002361 -11.285835 4.253722 -1.3650221 2.4287164 -4.2369056 3.918869 8.754386 5.7248454 3.9180365 7.170106 2.263805 -4.386177 0.23720208 0.4441231 2.1139648 -6.293216 -1.2922062 -10.973435 2.393143 13.662456 0.38306528 2.9589996 3.0292978 0.6125789 2.5974145 -5.0428176 6.403902 1.9151785 -7.548371 1.5768504 -4.2166395 1.3047817 -5.5050497 6.211441 1.405113 5.622918 -7.7129416 -0.5837095 1.0938127 11.378894 2.7833462 -3.4213655 -1.9796786 1.8323429 11.082263 -4.0565634 2.4497285 3.9058437 5.91858 1.1721123 -0.9882624 2.0077946 -0.89074147 -1.1158156 -1.4020628 4.6003447 6.358337 3.4372406 -6.1815567 -3.4409077 -6.2044406 4.273612 -2.5975246 4.0838265 2.0519655 6.7494936 -4.731283 -0.81887174 -11.9688425 -4.732163 -1.8027321 -1.3550363 -4.4668026 7.538904 6.6275916 11.791544 10.388296 1.5487627 -2.1010706 0.82323664 5.756971 -14.865873 11.041097 12.223877 -3.3248503 4.8935237 11.846537 -3.4042642 -5.466712 4.8273535 9.2388 -6.2327647 0.5363212 1.7531446 16.831533 1.7581745 -3.586997 1.4517761 4.352967 7.5615406 13.121979 -17.019625 -6.5114 10.202093 -7.6343064 -0.062164526 -0.018120348 -2.108138 -10.443371 4.8750267 -0.018401043 -0.1840408 2.8829594 10.790225 14.0406065 -2.3131711 -12.025746 6.385337 -1.8990399 -7.4435987 7.4550943 -2.440366 9.263965 10.943488 -3.477576 5.1918864 -1.2718245 10.709275 -0.3009783 1.8361756 -3.7961884 1.7848758 18.078527 5.6777034 -9.912737 -11.343011 4.555839 -0.5551611 -9.80391 0.49141318 8.577098 6.6087804 -6.289003 -2.159806 5.217845 7.6798162 6.454755 13.613516 1.1251913 -6.3035107 1.5700623 5.453391 5.7005186 4.4170947 7.2697206 -0.31043938 -2.7034633 1.0816708 2.2082353 1.3559215 1.9099635 -5.8542533 2.3391588 -4.170209 5.69283 -1.3752903 -0.4512564 3.2947323 6.300123 -6.301623 5.5013676 -1.6401173 -4.7759967 -4.4223557 9.124354 -3.055139 -3.4694822 9.148982 -5.9172144 5.645278 -18.67747 4.0148706 -8.220414 0.63516146 -6.870634 8.546449 2.5699453 4.942211 -3.3340394 -5.1375 3.374273 -1.7705736 7.276628 -3.296366 -6.291067 -7.0797048 -2.8367245 -2.576596 1.7836596 -4.584375 1.8434923 3.4781392 -1.6003225 -2.9721143 -6.8903604 7.9248605 9.226278 2.4695873 -0.71662897 3.7680488 0.93851733 -4.714653 10.752313 -4.839028 -7.5783625 -4.3951445 4.1741257 -8.639828 -3.3516903 -4.0864444 3.824459 3.3614273 10.6867485 -2.7925146 10.608935 -3.7611768 -5.014179 -3.0311806 2.251487 3.9908066 3.4706879 10.716534 -2.1311042 0.9007063 4.7924676 -5.4529448 -9.116989 3.833526 -2.947633 1.8448052 10.346284 4.770654 0.7007148 0.18062489 9.393267 6.4064374 11.627467 1.8600895 5.6288424 -3.2004795 0.90694815 -5.9054527 1.9774413 2.727274 6.471132 4.208134	Leukotriene E3 is a leukotriene that is leukotriene E4 in which the non-conjugated double bond has been reduced to a single bond. It is a leukotriene, an amino dicarboxylic acid, a L-cysteine thioether, a secondary alcohol and a non-proteinogenic L-alpha-amino acid.
25244087	-0.508188 3.3468482 -2.2935467 0.78079724 -2.8098624 -1.2726448 0.9931093 1.4090903 -0.844452 1.133162 -1.2428683 -2.6025112 -0.08905537 -0.62390834 -2.165538 -2.5666158 0.63590395 1.4224297 -4.3420286 1.8001096 -4.627573 -3.2548246 -2.939263 -3.9641984 -3.310018 4.6334863 -0.12949066 2.2742682 -1.3431863 -4.627846 -3.0296118 -2.8218477 2.303031 5.691754 4.3208437 0.3434922 -2.8573358 2.498321 -0.9063374 2.5772765 -0.7169961 -1.1143291 0.4920375 -1.0683736 -5.306512 -0.083839744 0.16850246 2.313319 -1.8199894 1.2171092 3.260137 -0.5960212 3.0148342 4.2549424 1.9652628 0.035701454 1.0103102 -1.91829 -1.3243723 -0.4256227 0.83653903 -1.1366656 0.1603024 4.1531014 -1.7259189 0.010715067 1.9616733 2.997074 1.2021544 -2.6326313 -0.0063996613 4.372269 -4.136726 -3.3457446 0.023857504 -3.409139 -3.4299126 3.3274255 2.1434612 3.1776602 -0.5467635 -4.5208693 0.5694522 5.208195 1.004333 -0.19841722 1.8912929 1.6150022 4.0106144 -3.2200024 -0.6486349 1.2259011 0.6336832 0.9323316 -3.4909437 3.0240848 1.3678198 -1.4792093 -0.6137166 -0.098269165 1.597351 -2.017281 -4.4453897 -1.1686168 2.6557457 0.26640466 1.5064716 -1.4763383 -0.6095751 6.305501 -2.0667877 -0.2897786 -3.758155 -0.4223014 2.5784729 -0.4179675 2.4116461 -1.2960007 2.8145611 4.1263957 3.238982 -0.9147004 -6.3311853 -2.1559613 3.4333768 -6.9122767 6.7640247 2.7718313 1.0602313 5.5040016 5.9309053 -4.4590745 -4.0988584 2.8480396 7.630346 0.16083583 4.3266864 -0.23729116 6.799978 3.1331134 -1.2606688 -0.32007957 0.97755706 5.365118 6.382752 -2.1614864 -3.3439436 5.873669 -2.4275699 0.62939924 1.4417268 0.6649462 -7.296358 -0.8210183 -1.592451 -0.74584115 7.276929 3.2258751 4.3281517 -4.104284 -5.232192 1.6027825 -5.8649697 -0.8830569 1.6186452 -4.4694586 6.302623 4.603359 -4.0474696 0.7663961 -1.162991 1.7475302 2.4634347 -0.33024144 0.29893985 -1.8327069 3.888654 4.9263897 -0.9352938 -0.92963874 0.42662096 0.2847147 -2.8827596 -1.0893835 3.4774246 -1.6754607 -1.639378 2.77187 3.7958946 1.7361948 5.5188084 7.0238647 0.9138271 -0.49465725 -2.241409 2.2586718 3.5746102 3.089398 1.1402617 -0.33714122 -2.35399 -3.48945 4.352102 5.608469 0.60616356 -0.99631786 0.8951529 -1.4604903 -0.14826643 1.6687896 1.4109251 2.1825197 2.9108582 -2.6681886 5.95352 -0.011507705 -2.6494036 -1.203538 0.5339871 0.8373623 2.9110498 -4.072205 -1.9100654 1.1409408 -8.865265 -3.0489874 -0.8441634 -1.4317801 -2.6916544 0.10709302 0.07171575 2.0325742 -0.4648379 -0.784455 0.55250806 -0.101382375 4.5176 0.6260786 1.063418 -0.43088505 2.2795422 -4.813665 -3.0300872 0.3235351 -0.22601175 -2.857561 2.8561177 0.35806507 -1.6669428 0.3673746 6.403428 0.8814219 -1.7472847 3.7110322 0.16289034 2.929836 4.760621 -5.026261 -2.47888 -3.5228865 -0.36091927 -3.3130832 -3.974593 0.2266221 -1.894072 -0.95626205 0.6819909 -1.4553045 5.4290853 -0.6864027 -2.742476 0.83286756 1.6814135 3.6719103 2.2222626 0.42392647 1.4040128 -0.7013835 -0.9270992 -4.3689675 -3.7712502 -2.433828 -2.725149 0.106218785 6.0227323 -3.3863223 -2.7485945 1.4813793 5.0971193 1.5115781 4.0243692 -2.7139637 5.8624816 -0.98596245 1.6125811 -3.6281228 2.9947307 -1.4580281 2.6863484 2.2596924	Biotinate sulfoxide(1-) is a monocarboxylic acid anion that is the conjugate base of biotin sulfoxide; major species at pH 7.3. It derives from a biotinate. It is a conjugate base of a biotin sulfoxide.
22174061	1.0305384 1.1426907 0.9175738 -3.3736196 -2.6987393 -4.1519165 -0.044811934 2.0983005 -0.9520091 1.5195928 1.5768937 -3.0605476 -0.10257394 -1.4156098 -1.8330234 -2.8964205 -1.1067042 -0.65030897 -1.5947609 0.91440713 -4.4629188 -3.5078197 -2.7428162 -3.6349812 -1.2513423 1.595926 1.8438394 2.5205452 -1.2425755 -3.3939228 -1.8534286 -4.044078 -0.09303279 2.900166 2.438492 1.2107351 -0.4206854 2.6226501 -0.5875359 5.0810933 -1.7765628 -1.375918 0.83927023 -0.5048167 -3.0900166 0.8367071 -0.025843294 0.59896445 -1.6246067 1.7751675 3.8991098 0.0009687841 1.7265767 2.9255867 2.2386332 -0.06288454 1.6107574 -1.0839751 -0.93056905 -0.08309481 0.07133004 -2.134271 0.5061649 1.9220381 -0.9082658 1.4453895 2.230805 0.05658514 1.6416838 -0.61131376 1.3459365 2.7902188 -3.3851058 -1.4396484 -3.2088275 -1.3815001 -2.1891189 -0.04260564 -0.6347878 1.5702723 -1.8278728 -2.58308 -1.4143766 0.85585445 1.250788 -1.7323439 -0.7377766 3.0347693 0.84629774 0.6267126 -0.93754953 1.5418596 -0.865084 0.9481222 -1.7949351 1.6000609 0.723078 -0.048085414 -1.4259565 -0.21172187 1.4201591 -0.6443858 -2.0064607 -1.8025147 -2.698118 -0.22427396 -1.1909316 -1.6474262 -0.23856446 1.8173852 -1.3021207 -1.2312307 -2.5536623 0.43047372 1.2369686 -0.42647958 2.022616 0.1562505 1.6625583 2.1452937 3.1174946 -0.84810555 -1.5841923 -0.8703412 -0.42261252 -2.3383172 3.4127204 3.667225 -0.04477358 -0.27314797 3.9364486 -0.9331469 -2.7647145 1.1235051 1.8490099 0.75464594 0.68720526 0.0065669864 5.8129964 -0.52344316 -0.89466876 -0.022444174 -0.28519008 3.2715712 3.1170812 -4.0823703 -0.09302826 1.5551164 -0.29502335 0.64532596 -0.653124 0.0051419996 -3.9726543 -0.5219533 0.7979592 -0.8332924 3.0754712 1.3991768 2.343539 -0.03079287 -4.4437437 1.5295483 -0.087440014 -3.5744889 0.23320112 -3.9441938 2.4303417 1.9026304 -3.0637803 1.4664003 -0.09617624 2.420402 0.08484356 1.2302096 -0.27889198 -1.8012344 2.9320283 3.1985013 -1.2439147 -4.8156276 3.496933 0.14141837 -2.238821 1.5656755 1.3113563 -0.17306143 -2.3581026 1.7115397 0.8909296 3.4067435 3.193324 4.680193 -0.09110383 -0.6413286 -2.8715153 -0.07696031 1.8504955 1.943882 0.0911608 -1.089037 -3.5694582 -0.037531506 1.595116 3.7002325 -1.0691637 -1.3611457 2.1307485 1.0399433 1.8509213 2.246976 -0.91962993 -1.016348 -0.7868439 -1.0458565 1.7862926 -0.45492065 -2.9415827 -1.7659864 1.6282582 0.7976893 -0.1606392 1.1219492 -2.7565422 1.7463826 -4.8129473 -0.40263167 -0.029718243 1.2384157 -3.0637124 1.0481845 0.2467168 1.5970519 -2.554928 -1.7992847 2.4163623 -0.14918321 3.1405478 -1.4289688 -0.096349776 0.24975523 1.2413051 0.6839304 -0.7146557 -0.88814384 1.6210332 -1.7491763 -0.21293856 1.3620139 -1.8820686 -0.39515162 3.3208656 1.1170171 -1.0173712 1.4335045 -0.8920454 0.05904782 2.6572452 -1.5670414 0.22034392 -0.8545824 1.7145737 -2.0851953 0.5934504 -0.14927694 0.22200845 2.1750472 0.16999464 0.031880945 2.3570457 -1.8152624 -0.9678829 -0.08513586 3.6746428 3.586504 2.4808767 0.2315442 2.1275613 -0.3561207 -1.9349581 -1.4458683 -2.690162 0.3915357 -1.1606137 -1.0255938 2.9393003 -0.13869402 0.19561046 -0.9055795 1.6805365 -0.053848147 5.9939685 1.5540195 2.1616085 -2.3649933 -1.3507932 -3.6262507 -0.7068184 -0.104222 2.9812102 1.5375226	2-methylglutarate(2-) is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-methylglutaric acid. It has a role as a mammalian metabolite. It is a conjugate base of a 2-methylglutaric acid.
49791989	1.8858738 4.863516 2.5505087 -0.078603104 0.056810167 -8.668313 0.5890033 2.442317 4.075317 2.7101707 2.852474 -3.040594 -3.5705903 2.406675 1.6820924 -2.6809266 0.5638146 -1.5560517 -9.058904 4.563296 -5.195118 -6.2579093 -6.028206 -1.9772911 -5.5054317 2.3295488 -0.29597574 2.2197075 -0.50318134 -3.331506 -0.7556758 -1.1277617 1.4404378 4.0145288 7.8727965 0.42965746 -0.51744425 4.19046 0.49589282 -0.39435154 -5.980107 0.85329294 -1.0580659 -0.7533846 -2.540514 1.9888245 2.3619597 0.6726991 -1.5432802 4.6122766 6.0436525 -2.3469162 4.7428155 1.4546038 6.700422 -1.285578 -1.6705508 0.70522004 -3.9342144 -1.2628714 2.703353 -3.0266209 0.28556025 2.9256618 -1.1343418 0.4560213 1.6425728 1.173454 1.0356529 -3.3047838 0.23565799 2.784605 -4.5000935 1.3331568 0.21776664 -1.1992027 -7.2038236 3.8495884 -0.6264879 0.9872527 -2.426531 -4.334754 -1.9790654 -0.11593857 0.36414772 -0.87751675 5.986997 1.86451 3.0147655 -0.373398 -0.7198676 0.107043326 0.7112222 -0.3577152 -2.6561544 -0.143397 6.0401206 0.27258682 1.5896343 -1.7443808 4.404768 1.1679399 -5.313776 -0.61004573 1.2709407 -0.24041149 1.2431031 -0.99222285 2.4976678 2.5730093 -4.0264063 0.71707857 1.0893663 0.21648973 7.4555497 -1.655742 -1.5356957 -1.3949594 5.391494 2.2201176 5.7457695 -0.03499846 -8.522298 -0.44113764 2.316387 -7.809859 6.9689627 4.564972 -2.9142277 3.6687303 1.4875236 1.4762522 -4.90831 5.1139584 8.552223 1.770157 5.820764 -1.3865612 6.066966 4.351238 -0.8087047 0.08701882 0.7736325 2.8525083 8.718092 -2.8793633 -1.3114169 8.159391 -4.5615215 1.3646133 4.8296466 2.2374952 -6.1558294 -1.3215533 0.08751093 3.3300822 6.984394 5.0647697 6.1430545 -1.6316117 -5.6054173 1.7120517 -4.377194 -0.46750563 2.3429327 -3.6653144 9.764693 2.4186108 -6.0834723 0.6678023 3.7497668 5.091923 3.4037979 -2.117914 -1.1586863 -0.3594244 5.69026 3.8886247 3.4099216 -0.47366482 -3.7774768 1.8666818 -3.6398916 -1.4601965 -0.05903028 -2.0168343 1.8479251 -3.144152 1.8158569 -0.011433691 2.3651736 4.8284683 0.6680736 2.1519716 -2.1649582 2.641334 1.2879179 -0.5497852 -1.3776569 0.7532707 -2.996625 -1.5823926 3.6225023 5.726211 2.9386878 1.0236483 -0.5282396 0.460063 1.6067178 4.8796024 0.5771259 -1.0481622 -3.0225463 -0.9671174 -2.5719485 1.8972886 -0.1453079 1.9735785 4.2879424 -1.0446016 -1.5887457 -2.1816683 -0.17361775 3.396646 -1.8457321 -5.364267 -3.5498714 -0.9177497 0.39265627 0.78607243 -0.49571943 2.6070006 1.0870917 1.6307516 -0.011775121 -0.8031043 5.518018 -1.3839974 -2.5773587 -1.4388419 0.018511398 -1.510612 -1.1296519 -1.4706779 4.489648 0.30644366 -0.31628525 -1.2921386 -0.5381598 -0.93384486 1.9298822 0.65213144 -0.5316296 1.9225935 2.7874787 4.3917713 -0.6728584 -7.2558274 -2.008487 0.6056239 -1.7921137 -0.626542 1.2808867 -0.88529676 2.1852777 -1.9936743 2.0451264 0.8045083 3.6810193 -0.19802985 -0.17584288 2.1202888 2.913759 -2.365617 6.867772 4.8214245 1.2973258 -5.2443075 1.6622083 2.2634335 2.9102213 -3.2438722 -2.4156775 -0.28844258 3.81968 -4.8633237 -1.750357 -2.4938936 3.5540817 1.0412934 3.0569835 -1.5536945 5.1862755 -1.6584964 2.2203941 -4.4199305 -2.5220985 0.3637338 3.1068568 2.7744176	5-phosphonato-D-ribosylaminium(1-) is conjugate base of 5-phospho-D-ribosylamine having an anionic phosphate and a cationic amino group; major species at pH 7.3. It is a conjugate base of a 5-phospho-D-ribosylamine.
91852469	-4.4078116 15.040344 8.418064 -4.872219 -1.2703388 -32.589603 0.30632913 -0.4688465 14.301262 4.8749194 2.6781259 -10.611956 -14.631077 10.657711 5.655921 -3.2939017 5.846925 -11.617904 -38.538334 17.4376 -11.555591 -22.214289 -15.20504 -9.801552 -14.538026 4.57971 4.562586 9.499599 2.129613 -11.437527 4.6567755 -5.3042774 2.4055862 13.771388 26.482035 3.1140711 -7.550132 15.887668 1.5619719 1.7654134 -16.167988 2.7844687 -4.376661 -0.06744018 -6.2673736 0.45990676 -1.3410989 11.865819 -2.032924 32.052143 12.49806 -2.3656738 13.934797 1.48107 22.269701 0.38688737 -1.78366 14.291728 -5.9561863 -4.5597587 4.2391243 -13.614225 5.8589163 11.035543 -9.422355 0.44804934 8.28762 5.19661 -2.508728 -9.9476595 1.0178589 9.796743 -13.470974 6.425802 -2.313257 -7.479547 -23.414549 16.872536 -2.3260925 5.5541863 -14.646944 -11.096875 -6.184827 5.8156195 8.845203 -5.240372 14.838301 6.601138 15.605582 -4.676802 -1.7663424 -3.8715081 -1.1641487 4.258795 0.08485718 -3.557313 10.388245 6.501391 -1.4161472 -3.5489182 14.7392 -0.051119722 -19.485294 -4.0174565 11.201907 2.80398 -3.449793 6.832311 2.4917884 5.848521 -10.911899 4.181128 3.003307 -4.5873957 21.52432 -14.337574 -8.72217 9.081698 15.251408 12.838024 14.535368 6.564635 -19.749329 -4.341296 7.9691978 -28.373175 23.970123 16.503323 -18.19663 11.4265175 2.0687542 7.7359176 -17.575438 22.465641 32.248806 4.803952 5.798032 -4.5264373 26.687706 16.96317 -13.565 -0.6848661 6.619498 8.267409 34.98311 -15.272348 -10.931746 23.694946 -18.953678 3.6624098 13.815809 5.5300455 -17.63622 6.958397 0.3947816 9.696926 25.850891 15.735896 29.77907 -7.7491035 -26.58132 1.2640711 -11.574966 -4.723242 9.100573 -2.9825513 42.614655 9.017015 -13.276134 3.5598023 10.66659 18.480125 11.773371 -5.517601 -5.966072 1.7319816 23.54833 21.524208 -7.8645306 -8.014689 -14.680606 1.7044187 -16.360708 3.309971 4.22115 -4.168868 5.944346 -10.674731 6.7286825 0.6647738 11.591716 10.572245 2.9911528 6.680631 2.0594745 10.9362755 3.9200914 3.4856918 3.358388 1.6253499 1.1772628 -0.18169262 9.347187 18.819805 9.612017 -2.3606377 -5.026111 0.98865414 0.5310328 11.156495 5.8574996 -4.499619 -11.515481 -5.20633 -8.564208 13.855195 -5.1508045 1.6157683 10.420732 -9.9421425 -3.9146483 -0.86174536 -0.3001358 14.959194 -8.753587 -12.555217 -14.805887 5.680768 3.3351045 8.999062 1.6566863 3.9425845 1.7475536 2.5875168 -0.94866 -1.1926605 16.840681 0.96007556 -21.585472 -8.672129 -4.107047 -3.7582815 -0.18464136 -4.492119 16.819477 4.320456 -1.4163413 -10.730994 -4.7414217 -0.17551778 7.144182 6.4498205 -7.154124 9.461864 10.622803 8.64008 1.7030671 -21.041866 -9.513634 6.8466763 -8.425506 -10.057757 4.5950174 -1.1452444 3.7619693 -4.943515 11.382272 6.4897733 14.888056 -5.6030064 0.985931 0.93963224 -1.8052082 0.44251812 25.111435 24.304855 -2.2569282 -11.228736 9.790025 8.506796 0.67536443 -3.3788328 2.5593467 1.2157075 18.781633 -11.428735 -9.170848 -4.892249 19.218433 6.133595 8.503111 -7.802533 27.865175 -7.1489 5.4384913 -23.228453 -5.7711196 -4.819225 13.517313 6.7619953	Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-D-Glc-OH 2NAc is an amino tetrasaccharide that is 2-acetamido-2-deoxy-D-glucitol which has been glycosylated at position 4 by a beta-D-mannopyranosyl group, which in turn has been glycosylated at positions 3 and 6 by alpha-D-mannopyranosyl groups. It is an amino tetrasaccharide, a member of acetamides and a mannooligosaccharide derivative.
440210	6.742888 28.318146 2.8711646 -0.17269284 11.418935 -35.511665 -4.4202604 19.050894 20.688105 11.630549 12.636391 -19.76842 -9.017762 22.664158 10.767594 -4.3452816 8.030715 -3.138357 -42.71463 18.554928 -20.03531 -16.981869 -28.623123 -6.8911233 -20.252903 2.5326831 -6.739916 16.687502 -1.1385026 -15.392969 3.451385 7.2305307 7.0523725 10.166851 28.22014 0.3171404 4.96294 17.036604 5.2870917 -11.552237 -16.640373 8.105728 -8.54967 -9.498128 -18.503788 0.6126466 8.122303 1.2707659 2.722481 9.957299 22.38018 -8.119212 12.780763 11.679184 21.200047 -7.492758 -4.6894393 -4.2011094 -15.544198 -15.09559 3.5033457 -9.850137 11.5670395 13.20235 -10.485068 -0.47351742 3.3197956 2.589189 6.6620793 3.710236 2.6295762 5.5143085 -25.267723 8.88133 0.22165915 3.42209 -24.036352 18.6796 5.4974256 6.9459352 -4.4000525 -10.887626 1.1866802 8.096148 -3.9788558 0.86504966 21.535524 4.853752 15.062544 -16.4888 -5.4537716 -8.357607 8.063799 -3.4050577 -9.730825 -1.8717979 17.70026 -4.0729203 7.378608 -3.1973748 12.0989895 6.7549343 -20.433535 0.19431047 6.505726 -2.806048 9.104394 -0.86976206 8.387723 21.380825 -18.357704 -0.97963905 -5.555536 -5.828601 26.676975 -5.1662216 -2.690452 0.862224 23.807547 11.792128 22.120775 -1.1488676 -39.19048 2.0964382 16.001421 -24.167355 38.296097 15.601646 -7.0867033 22.055908 6.4973516 7.777817 -23.508549 23.366156 40.61707 3.5055542 16.269331 -2.017455 27.71744 24.169903 2.436585 -5.441827 5.2590947 16.107016 32.155697 -16.58332 -7.721942 35.041992 -30.785378 4.5232773 24.441242 2.4840066 -35.755787 0.72479135 -6.5863986 9.46802 28.231823 24.633085 24.772545 -12.565253 -10.430966 -0.6102329 -32.45057 -5.4958496 6.927717 -17.789782 45.55615 9.546377 -11.37765 -6.154917 11.101373 6.501998 21.722387 -13.030088 1.0236762 -5.692393 20.385021 2.7234368 11.861187 7.3726087 -9.21457 -0.66626936 -3.8854027 -9.301351 18.093685 -3.3686643 3.0946033 -9.320815 -0.5983747 -11.833172 22.568584 7.2632904 3.750544 -2.9581258 -8.210859 8.892164 -1.3984022 -11.988224 -7.2896366 -3.0468118 -3.8469436 -10.788722 16.141607 20.842762 11.096356 8.044592 -0.2853935 -10.356102 15.121997 18.452826 6.112665 6.26738 -3.7649894 14.469451 -5.036278 16.785671 4.1386614 13.946336 11.847662 -5.883302 -6.4788938 -28.094322 -8.036411 7.659699 -11.1330185 -18.112839 -7.357015 -6.544792 8.53768 -8.469489 -1.6237527 14.566441 -0.2218787 -0.2308029 -5.734019 0.5338859 20.1406 -5.1279106 -7.158224 -9.224691 2.82117 -9.423776 -7.186395 -3.622101 15.351178 -2.4427824 -0.32545838 -11.433699 -0.3162261 -7.9796124 10.573839 9.786555 9.068088 1.566272 3.9032369 17.45993 -5.0477457 -29.182274 -9.840336 -2.2971148 -10.05527 -6.4096417 -1.2870392 3.3737688 4.9534883 -7.76229 4.832823 4.1692495 1.1440648 -0.5520146 1.7297077 11.127091 12.770103 -11.076095 31.043364 9.082968 3.0102916 -17.927963 -1.0238141 8.175146 9.857241 -13.592453 -7.067591 -1.0502236 8.528749 -21.70961 -0.8509055 -13.70263 6.519017 -9.637165 8.254306 -7.420174 16.132694 -10.441809 3.9607012 -14.905787 -8.906908 6.435193 3.0595522 7.4390664	P(1),P(5)-bis(5'-adenosyl) pentaphosphate is a diadenosyl pentaphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(5)-positions. It has a role as a vasoconstrictor agent and an Escherichia coli metabolite. It is a conjugate acid of a P(1),P(5)-bis(5'-adenosyl) pentaphosphate(5-).
6602431	-1.2228141 4.9306684 0.87703454 -2.6418214 -2.8941972 -6.307939 -1.8369012 1.1465235 -0.87129647 0.5546117 3.011012 -4.8137426 -1.5801923 1.3454479 -0.39757007 0.44155872 -0.58548707 -1.1750249 -7.6466146 3.241066 -4.1844664 -4.507909 -1.3733356 -3.7743518 -2.0595055 1.6646813 1.4034932 2.0122035 -1.3542705 -4.3245845 0.63226676 -2.8874812 -0.7532154 3.191763 3.228784 3.5886278 -1.5827721 3.2413127 -1.7833035 2.9160538 -2.9827635 -0.11468096 -1.2215352 -1.2684501 -2.5075948 1.2931879 0.013435762 2.6130638 -1.955974 4.515504 3.2343397 1.3304386 0.9548024 1.5197154 2.7407644 0.6017487 1.6181777 2.7659411 -0.7243961 -1.7204711 -0.15288334 -4.0852547 3.409523 3.9527566 -1.8808738 0.38780782 3.206308 0.66602457 -1.4904637 0.80954003 1.4097083 3.7623281 -2.299854 0.22190899 -2.4664102 -0.84743875 -2.6525161 1.2542471 0.5409198 2.3419368 -2.9615545 -2.8156912 0.087996975 1.8489063 1.9098914 -3.6918871 1.6619442 2.989832 4.709061 0.45623833 -0.3116204 -2.8434796 -0.38004294 1.70567 1.453602 3.3488417 0.15958844 0.74779975 -2.6227427 0.23566628 2.8480039 -0.023871444 -3.2696748 -3.5510178 0.60985184 -2.5040872 -3.5602908 4.1756783 -0.40779564 0.26612282 -1.153582 -3.0774593 -2.1246886 -0.90019274 2.0256076 -1.6206727 -2.0602577 2.5566134 1.8926876 2.7558794 1.1549911 2.0802083 -4.45881 -0.6069602 0.6259744 -1.4147861 3.4626498 5.447471 -2.5578156 0.49783826 2.1181145 2.5166879 -3.4940665 2.0354257 4.8949566 -0.90769297 -1.2580945 -0.44740427 7.35271 -0.10624513 -2.507106 -0.30289304 0.25239426 2.9341738 5.902478 -5.6896467 -1.2662187 2.369949 -0.8769753 1.0865122 0.7956615 -0.13068773 -5.359021 1.3967819 1.5936408 1.5240513 4.262009 2.9973109 4.0371943 -1.1697415 -3.420313 0.13472882 -0.84345144 -2.3337624 0.9265468 -0.43591556 6.5784187 -0.20686552 -1.004941 2.0679927 -0.08988987 3.8822284 2.082097 -1.4821028 -2.364141 0.9372287 6.7375093 5.5577197 -2.902371 -4.7726808 -1.0378147 -1.8903437 -5.1120896 2.084658 2.0392013 0.3066866 -0.023824178 -0.29978943 2.8764622 1.8496128 2.7349906 3.6067631 1.2907861 -1.369616 0.87904906 1.820402 2.0916033 1.3746536 -0.2525809 -1.4898074 -0.7166828 1.7240596 2.0505583 1.7407023 2.2724445 -0.786785 -0.5227614 0.0498207 2.056812 1.0453092 3.5343363 -0.5770482 -0.42303684 1.110834 0.21244146 1.9542484 -2.797826 0.099146076 3.7599044 -1.8925288 -1.176891 1.0107784 -0.17456034 3.1970003 -4.41641 -0.5940515 -2.2751198 2.8977244 -2.6966038 2.842691 0.94974554 2.1318207 -1.5818125 0.29496652 1.9223812 -2.740534 1.2106656 0.2593096 -3.4717185 -2.091168 -0.55397046 -0.44664168 0.8450685 -0.6631465 4.569118 0.0069696754 -2.1948524 -1.0897619 -1.5271323 1.4104337 3.7067497 1.8924307 -0.79482937 3.18428 0.07004517 -1.5131282 1.84242 -2.0022686 -0.6535223 2.1781096 1.051199 -2.852239 0.018160053 -0.6909924 -0.21962631 0.9269962 2.8260415 -0.13758159 3.3682835 -3.3721642 1.6342078 -0.28190282 -2.5959728 0.5345032 5.2681127 4.539951 -1.2625244 -2.932722 -0.0068237484 0.14140683 -1.2524846 0.667912 1.0795074 1.1125214 5.468199 -1.2075645 -1.4036238 0.93309265 3.7935526 1.6615916 3.1169941 -1.8524671 5.0037107 -4.965308 -1.3141136 -4.844923 -2.3024194 -0.022798967 3.4505777 2.0378654	D-xylonic acid is a xylonic acid with D configuration. It is a conjugate acid of a D-xylonate. It is an enantiomer of a L-xylonic acid.
9928082	-2.1901503 9.380757 3.8936353 -2.9747894 -2.0063329 -15.012638 -2.887429 0.70590454 4.427884 2.189261 2.8370414 -7.2385225 -6.6980753 5.776377 2.0445988 -0.21306762 1.2967603 -4.9125876 -18.889776 7.654528 -7.290807 -10.584659 -5.9537787 -6.1724243 -6.381298 3.8763165 2.0832593 4.564695 -0.64268476 -8.072632 2.2264073 -3.8616555 -0.6230116 6.936642 11.798082 3.4273224 -3.823278 7.8367963 -2.193256 1.4114926 -8.18013 -0.28609666 -2.311913 -1.1565521 -3.5878515 1.5570751 -0.35215762 6.299175 -1.722913 14.262489 6.359597 0.23056953 5.9961166 0.99861556 8.879019 0.73134595 1.2157106 6.971158 -2.8085828 -3.0742733 1.3181789 -8.331442 4.796234 6.4038467 -3.1477816 -1.200821 4.611388 1.4667034 -3.0283518 -2.8890984 1.4402653 6.2436876 -5.8235216 2.7273812 -2.6435876 -2.3867717 -9.000456 7.007303 -0.175208 3.1382556 -5.928309 -5.8193254 -1.2458851 2.6924684 4.248684 -4.3644695 7.964045 4.2963696 9.012745 -1.8590997 -0.75235206 -4.340522 -0.08760923 1.0511206 2.2341847 1.8159212 3.3640227 3.3971264 -2.0954094 -0.38940907 7.1423907 0.44289878 -8.686322 -3.806569 4.849146 -1.1642516 -3.1602094 6.412381 0.63177645 1.466893 -4.129086 -1.0673791 -0.80134416 -2.6533535 9.33148 -5.776041 -5.7343173 4.0646663 6.7756524 6.17538 6.3651314 4.2142534 -10.744725 -1.1013623 3.1503015 -10.172743 9.39991 9.302367 -8.246272 4.745892 1.7398124 4.3694654 -7.5023346 7.939499 14.373813 0.35087052 0.8633842 -1.7505684 13.450633 5.3929777 -6.80007 -0.57818496 2.285392 4.198184 15.342397 -8.502404 -4.035581 9.338515 -7.017368 2.2350345 5.607691 1.7449903 -10.092291 3.4961436 0.9494651 4.444948 10.930381 8.140232 13.365181 -3.7485588 -10.523798 0.45740005 -4.439436 -3.3840902 4.6671014 0.35631645 18.351902 1.6452985 -3.842219 3.8668947 3.8511004 9.512842 4.952048 -4.318044 -4.144501 2.0184536 11.944999 10.594577 -4.0516853 -6.025123 -7.223116 -0.37782508 -9.097706 2.3502452 2.8982008 -1.8902138 3.1860635 -3.7852125 4.4250326 1.8785746 5.0072637 6.159806 1.0081016 1.5627174 1.9651074 5.4496393 1.9712037 2.470308 0.65092987 -0.6989845 0.6376264 1.9720105 5.012428 6.730585 5.768301 -1.3481071 -3.7828913 -0.16478258 0.97607434 3.3702867 5.174617 -2.0993109 -3.8816595 -0.5454484 -4.196194 6.314601 -2.791682 1.5251756 6.3278036 -5.7945924 -2.1194105 -0.48377118 0.9803468 6.9031396 -5.9054003 -4.957141 -6.4953446 3.237789 -0.8672752 4.889178 1.0229876 2.5847886 0.4461245 1.2619494 1.6527578 -3.8930507 7.058403 0.8264806 -9.869343 -5.0616407 -2.0555997 -2.2120214 0.9796984 -2.6430674 10.315913 3.1702187 -2.4916127 -4.325868 -1.4290498 1.8805231 4.6976647 3.3709588 -2.1496038 6.169674 4.302259 1.70264 1.6649407 -8.714882 -4.997309 3.9235287 -1.1604737 -4.6432085 1.5403998 -0.87577486 1.5372028 -1.0704663 5.622255 1.6365669 7.5975947 -4.0613036 2.2261362 0.037702486 -4.403541 -0.88097966 12.553974 13.059629 -1.6128142 -6.234431 4.4844503 3.6977742 0.5770484 -0.68326986 1.4474602 0.9881152 11.474364 -4.2591596 -4.9960284 -0.8694954 9.912415 4.0303974 3.580846 -3.0006022 13.888351 -6.5064387 1.3945866 -10.889742 -3.7342956 -1.1341323 6.0567656 4.075848	Alpha-D-Glcp-(1->6)-D-Gal-OH is a glycosyl alditol consisting of alpha-D-glucopyranose and D-galactitol residues joined in sequence by a (1->6) glycosidic bond. It derives from a galactitol and an alpha-D-galactose.
71464630	1.7578578 6.9670396 -0.3234042 -9.207446 -1.913627 -13.465499 -2.6359377 2.4002223 -4.995573 2.1402295 5.177378 -10.542967 -0.7657493 -2.235465 -2.1453826 -3.3176959 1.8119973 -1.5853548 -8.83454 7.870985 -9.749535 -5.8066936 -6.686707 -10.113021 -5.2136483 3.5066133 5.4848123 8.413817 -5.5925465 -7.838031 0.8544158 -2.4021084 0.14810286 10.55367 6.4834313 4.677843 -2.841091 5.2925615 1.2456994 10.685897 -4.5119843 0.38703346 0.44464844 2.459465 -10.398597 -0.10233866 1.4726658 1.1297822 -3.34216 6.395159 7.2323346 2.502395 -0.113384515 5.014828 5.7126436 0.531505 5.3674955 3.7155876 -1.5534816 -3.7983928 0.3195727 -7.8792233 7.521067 8.981498 -8.537963 4.147825 4.7284503 4.7426114 -0.79369193 2.0098157 0.93809843 7.3716607 -9.077899 -1.4290938 -3.4872472 -2.257561 -6.5434318 0.7996821 1.9315554 8.246595 -11.478984 -5.8114557 -3.9689336 10.210848 7.4827743 -8.454435 -0.9426705 4.430044 8.622947 -1.1542006 -1.5366454 0.2477987 -2.7444768 8.021096 -2.4893599 3.7785234 -1.195401 -1.9215745 -4.7934628 2.073598 3.123153 0.13415454 -5.8576336 -4.0746427 0.98077714 -3.782495 -6.8162575 -0.3044337 -3.692753 9.4667 -5.998182 -5.2783546 -6.6002645 2.886236 3.2591338 -5.8433657 1.4746681 7.2210083 5.7236547 7.7777643 1.5604254 1.1481053 -5.825107 -1.1236353 5.6932435 -8.843963 14.894591 11.020442 -2.4799972 3.04774 10.634511 2.8976338 -10.014511 10.197746 8.930875 -2.652215 -1.7865741 1.1130061 15.15688 1.6755619 -1.7681972 -3.822754 3.013693 8.395478 11.286201 -11.154639 -3.9517734 8.856015 -6.2428555 1.0122752 0.90780354 -0.28587222 -5.388326 2.9273813 -0.57619333 -0.58345497 7.028411 5.677165 9.416083 -4.907687 -13.307028 0.06134955 -6.24518 -7.513403 -0.3519828 -10.117148 16.327774 6.162462 -5.801909 -0.055548295 -4.974422 5.6169825 4.174698 1.7884998 -1.5477397 -3.055524 12.76949 12.980916 -12.017362 -12.68572 6.75909 -2.0482106 -6.9810777 4.3479905 8.092452 3.6625068 -3.6843731 -0.4095796 4.899812 7.910717 11.020491 7.2553635 4.882179 -7.149219 -4.2034783 1.9914874 4.258418 2.410383 3.55738 -2.0782948 -3.452675 -3.432844 2.4942071 6.9448442 -1.0147456 -0.37009645 7.8568497 4.1819425 5.204651 6.9648914 3.8251653 -0.7747258 0.20811087 -0.050668493 5.716584 5.4086742 -8.127342 -3.260082 3.6284564 1.3944416 2.028866 2.9940052 -5.124157 2.669946 -11.1852045 -0.47723013 -4.6071453 3.1905627 -8.647247 7.3036222 0.20873196 2.4054453 -8.6537695 -3.090323 5.1484528 4.477509 4.8606553 0.41206875 -1.949292 -0.445157 3.3261073 0.062564254 -1.8666949 -1.1034096 0.39966646 -5.858004 0.124699 -1.246898 -8.126996 1.2797675 11.637161 3.8956966 -0.5984714 4.11112 -3.5276518 2.6056974 9.643841 -6.3320827 2.6125212 -1.1818243 0.40908954 -6.777684 -4.2483096 -0.6069167 0.942956 1.4398239 5.488908 3.5236685 10.604392 -3.3262212 -2.212519 -0.3411942 3.868404 6.6051073 10.322617 -3.1907496 -3.170685 -2.472659 -6.1410418 -4.195938 -7.6152735 0.1911214 -0.3019097 3.2656016 6.8828306 -1.8108165 0.13875715 1.2556298 5.0636625 -2.7776892 13.579815 -3.315997 8.158558 -5.950013 -3.7944453 -11.256385 -0.39944124 -1.2614006 6.2792335 3.5927067	Asp-Met-Thr-Pro is a tetrapeptide composed of L-aspartic acid, L-methionine, L-threonine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-methionine, a L-threonine and a L-proline.
70679078	2.5618064 11.152631 4.529438 -13.436004 2.0149987 -18.827896 -4.0289416 7.8163495 -4.305594 6.4383388 9.0938835 -16.84124 -2.7581728 -0.36854556 -0.37291694 -6.607261 -1.1348071 3.3370824 -26.371157 4.8041735 -13.449079 -13.223 -5.4417796 -22.757765 -10.363322 12.804651 4.0034285 16.283562 -8.739723 -10.7952175 3.9553106 -8.6776905 -1.801234 13.684731 20.022552 10.882459 -9.598584 23.1185 -5.093825 11.9011755 -7.600374 -13.790843 -2.7352252 -2.5837548 -17.775444 -0.45174283 -3.8174024 8.475261 -1.6924005 20.617289 14.413783 5.891225 12.891037 8.258887 14.306629 -10.2393465 2.6592631 3.9221573 -0.10506509 -7.3184743 -2.419032 -21.71651 5.34359 21.99254 5.6234574 1.2627376 3.1837072 0.15413588 2.6876729 -7.913574 0.38064963 1.8838542 -12.290615 10.005359 -4.453596 -0.82817245 -10.050324 13.768919 1.9949067 5.6479807 -15.645436 -4.748513 -0.6892685 13.113048 6.2745705 -3.873234 9.803973 6.0486736 23.996597 -10.578545 2.9223137 6.963257 7.6568046 -2.034946 0.98522276 -1.1067647 3.6383238 2.9155593 5.062024 11.665058 12.935716 7.2514124 -13.427714 -2.9243302 -6.8925223 8.269297 -0.9891868 6.537132 5.7426157 15.479739 -12.13477 7.1182065 -11.8955 -3.9056673 8.566618 -6.6229897 -6.4851394 10.00064 14.296926 19.652325 22.537464 8.633548 -15.725311 -0.61234844 8.90763 -32.01264 18.804312 22.890667 -5.732871 12.027453 19.823065 -8.190183 -11.923914 12.460936 19.98672 -4.3227787 7.555979 2.2951357 28.188778 3.087977 -14.4034605 1.0825396 3.8536973 10.797669 26.902378 -28.424124 -11.1614 22.319468 -19.065096 1.7130884 8.240373 -0.27951878 -15.741055 8.435205 -7.3757043 6.633244 15.123934 20.421587 30.003044 -3.5264783 -21.928165 5.1497803 -10.774482 -13.914477 14.396586 1.5651102 22.477108 15.61754 -10.171887 10.398804 6.7201724 21.442707 0.42656115 -1.0356851 -6.292702 -2.1221697 27.849613 15.808809 -23.001612 -24.913807 -1.9387575 3.2467074 -12.951917 3.5350006 12.948592 6.388307 -1.570231 -2.7900047 10.997628 15.708858 7.9695215 22.857456 -3.840751 -1.2045529 0.6298984 5.8765426 2.83652 11.340333 9.317233 2.4838629 -7.9320245 -1.059812 7.7918334 10.742353 5.7854905 -12.600188 0.12517014 0.11141844 2.515873 3.703843 -2.923365 -3.3464718 3.3583713 -15.556824 -3.3125637 3.7716403 -11.334194 -1.7344673 15.477569 -9.410507 -6.4030166 8.31061 -6.9235187 10.755482 -29.973183 -0.55288434 -13.356449 2.2992122 -9.497266 16.144585 0.9137802 4.538958 -7.702991 -6.2954326 2.8477283 -1.857416 21.075117 0.2643914 -13.47716 -2.497251 -4.134528 -5.3110476 5.776214 -5.81098 11.965199 8.058141 1.2657703 -7.924875 -8.257868 11.809417 11.425498 1.3644158 -3.7436602 8.7921715 4.944915 -2.4654152 10.523494 -16.48578 -13.12565 -2.6010911 0.77728873 -11.022752 -0.9676851 -6.3339825 9.578183 -0.6402391 7.260481 -6.1764336 16.617838 -7.0964866 -6.7353754 -6.7529244 -1.0631137 3.5747359 10.663824 23.894814 -5.180677 -6.900661 14.1570215 -3.9286475 -8.694193 -1.1796337 -4.358325 -0.36583737 20.744062 3.5587254 -2.5663893 -2.0501947 16.205513 11.245776 14.834921 2.318953 18.431545 -4.596976 5.3876967 -18.028149 5.7717934 -1.7304413 9.944354 8.630268	N-(2-hydroxynonadecanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
71581130	12.802134 27.491163 8.704184 -16.722925 6.6958594 -29.213726 -11.317165 19.485489 -8.320817 21.875252 32.051483 -23.077007 3.3537073 6.5520253 6.4832544 -15.87621 7.8214426 10.071091 -44.2461 12.021143 -23.451239 -18.965744 -16.364796 -31.714733 -22.460495 18.751945 5.628307 31.4559 -15.60067 -21.491013 0.10843623 -10.656646 -2.1599722 20.915062 35.05011 17.914036 -0.26562166 36.061222 -2.1932364 14.522194 -12.1052885 -17.34373 -6.296119 -9.843226 -29.963346 3.5547118 5.7506356 3.1256328 -7.625007 14.5078745 34.17804 7.124375 24.123106 18.848925 23.357176 -16.64026 1.5959675 -1.9868944 -7.61679 -17.071861 4.695448 -27.026602 6.7990456 31.274963 5.9617443 0.093056686 7.868799 0.64124244 11.190359 -10.878035 4.0521374 1.871278 -23.362978 12.670614 -3.485182 6.4944205 -19.7431 18.350796 10.794208 7.8733697 -15.711422 -10.132997 2.1676486 21.840994 5.9771247 -2.2906415 12.999246 8.923694 32.053318 -20.750843 0.32957798 7.28185 18.690525 -2.1151185 -9.726029 -2.296472 14.171955 -0.5048333 10.870564 14.028693 16.90961 13.2035675 -17.774317 -1.5027747 -16.78285 6.711794 2.477404 0.42805105 16.003195 33.629208 -24.906012 2.1629233 -26.591082 -8.234 14.970623 2.3266578 -11.781744 9.277502 23.910986 27.030897 40.291016 -0.07992528 -24.829567 0.5631845 23.726845 -50.199192 39.528664 34.33408 -5.4006295 34.116478 28.846857 -14.220937 -21.702187 21.633583 34.659473 -4.606722 16.090412 1.3005797 42.36545 17.267447 -7.5499682 -4.9954205 8.459543 22.792398 40.252018 -44.284176 -11.262513 42.214417 -33.916706 1.4130418 15.926439 -1.0364151 -34.090954 5.025987 -12.403801 9.138158 19.250858 34.115257 43.50367 -12.825421 -27.307022 10.122122 -24.61658 -19.477787 24.036873 -7.8842583 28.895391 27.86232 -22.507074 9.197246 8.981931 22.862766 8.375312 -3.2476532 0.39337048 -5.0093265 41.20962 13.426992 -13.893512 -18.107843 2.2327175 4.1380954 -12.465148 -3.3458648 22.724298 5.2743993 -7.6445117 -4.711317 11.561504 12.600889 16.186525 29.73388 0.06997215 -4.6009483 -5.341203 11.324921 7.82733 5.1649866 6.9580617 2.6292534 -13.307013 -9.313102 14.953502 17.514055 8.1237335 -7.8581543 3.937728 -8.324805 15.218661 9.116593 -5.03079 5.042173 11.919943 -12.260461 2.8161707 5.3057055 -6.762774 -0.8650611 23.416752 -7.3192415 -8.602743 4.9376764 -17.805805 11.916982 -43.093613 -3.5846455 -15.054758 -3.8403745 -8.149375 8.991095 2.865442 15.207072 -9.89359 -14.337707 4.616447 2.5504432 35.002216 -7.026493 -11.623288 -8.749791 3.8621047 -4.9046865 2.836854 -11.180189 13.219457 7.641121 3.1178806 -7.4114914 -9.388088 17.47098 25.328562 7.9010525 3.9755418 3.0288875 3.0526285 0.5541128 17.28381 -26.11498 -19.323753 -13.367139 4.3919353 -15.409275 -6.8430567 -10.399426 12.610124 -3.078576 12.271553 -5.768409 22.869314 -9.970337 -10.014563 1.5427073 13.93162 2.9692073 17.720324 25.15565 -4.064818 -13.637016 14.2781515 -4.9994497 -7.388005 -1.7489337 -15.17188 0.63776755 25.227816 3.4396737 2.0603795 -12.461966 17.663721 7.197555 24.640491 4.283863 21.295206 -5.742013 11.463421 -20.138367 4.1652517 9.485529 8.610721 11.809423	(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA.
72193799	11.433506 22.024858 8.524313 -15.582882 9.2532835 -27.471306 -7.239417 22.140095 -1.2703497 16.605389 23.416538 -21.756344 0.7209263 3.096673 3.7870038 -15.15619 2.5180504 6.554468 -38.65406 9.766362 -25.910425 -20.39038 -17.097363 -31.232702 -19.1254 17.06204 4.8985105 26.074337 -14.865786 -19.50748 0.24163072 -7.202844 1.4586736 20.666058 26.433601 14.295959 -2.184792 33.919006 -2.7999032 12.903957 -15.081182 -12.38957 -4.644351 -9.747516 -26.591097 1.1645504 4.352343 2.591619 -4.8492312 13.035116 29.604399 3.1409075 19.333673 15.966105 22.613333 -14.896579 3.9853373 -3.5344765 -7.269045 -14.746526 3.1471834 -22.60895 8.561884 26.265188 5.8105593 -0.04271761 5.407255 0.15789947 8.743942 -2.4769905 0.22896254 3.0576146 -23.176958 14.180691 -4.348817 3.2159212 -18.508173 13.451585 7.6659374 6.8146367 -16.21363 -12.217339 -0.42717934 15.327801 4.69113 -2.400283 15.143906 10.845414 28.168089 -15.4201975 -0.5511331 7.653169 13.335398 0.5733477 -7.0980215 -2.2556016 15.8712635 -2.3508332 11.6742735 13.680886 15.781708 14.358642 -15.277253 -1.0823611 -12.945086 4.122648 4.1494937 -0.3287387 12.849848 30.923807 -22.888912 3.5965 -20.53635 -4.936814 17.026281 -1.1201364 -5.271804 4.4960866 21.071417 23.805357 32.897243 1.2211745 -30.981112 -1.0819604 16.181854 -39.904152 34.42876 26.81311 -0.3056526 26.762442 24.98065 -10.23928 -20.365238 21.925695 30.38836 -1.7104125 14.732569 2.5690298 38.95659 13.5506115 -7.9094434 -4.02351 5.065713 20.9791 37.364475 -38.366444 -10.732194 38.23334 -30.263027 3.091695 17.71321 1.0631357 -27.690245 4.4888062 -12.033804 8.931176 21.962097 30.907259 37.493797 -10.430588 -22.734852 5.8595657 -25.784676 -18.735727 18.808826 -9.225207 30.512192 23.110613 -22.17334 7.2753596 11.008388 21.606804 7.9441543 -5.9623194 -1.4598572 -7.7004576 36.94706 13.588386 -13.266523 -20.15954 2.8199012 1.3535702 -11.518373 -2.3144424 19.029829 5.7081785 -5.3422537 -2.7987955 9.325022 10.160854 15.85054 26.21781 -1.9314506 -3.2444391 -7.9002166 6.92281 3.3362317 3.736027 4.0595665 0.75527966 -16.673319 -11.476422 14.488182 20.034342 4.3035502 -6.6472607 3.9823675 -3.201326 12.927861 12.16968 -3.8176055 1.9969647 7.4370713 -7.7996187 -0.20250252 7.9430194 -11.99215 4.9048553 21.842728 -4.6417236 -6.371841 -0.91333497 -15.022777 11.577314 -36.35279 -7.079185 -9.4571 -1.5608242 -6.2487507 7.50957 -2.5814757 15.176762 -11.649611 -11.168443 1.6752172 1.7219626 30.281935 -4.762933 -6.2090893 -2.6139712 5.7239423 -5.0511103 2.6901596 -10.184684 15.391332 4.8926826 6.538616 -9.047111 -7.8104615 9.040243 19.645653 5.4322057 4.6152296 2.591876 -1.1788102 4.3562565 11.501707 -27.88858 -13.103606 -9.897518 0.3897019 -13.901289 -3.696506 -8.510707 12.83692 -4.269386 6.870443 -4.6084113 18.258732 -9.238357 -6.9892664 0.87011194 15.331935 2.2908688 19.945694 17.778624 -5.212668 -17.215527 9.725205 -2.2101068 -3.8197582 -8.206987 -13.474856 -2.9399784 22.117842 -2.6037679 1.7269744 -8.0342245 14.221527 3.0116377 24.784258 3.9989374 19.167868 -5.0934095 8.443877 -22.926481 4.2570877 8.418035 10.250727 13.07542	Trans-2-octacosenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-2-octacosenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-octacos-2-enoyl-CoA.
24779555	9.956163 19.137438 6.9939985 -19.063421 3.2325828 -15.795672 -10.10353 15.852032 -13.500193 12.762994 20.303019 -18.885109 7.2317243 -6.875656 -3.0249252 -11.437989 2.5453598 18.71985 -29.224926 0.4321935 -12.738438 -8.275093 0.7160971 -33.564747 -11.178401 17.924564 1.5481952 27.864262 -17.698532 -17.337885 2.1870253 -13.717797 -6.096641 16.457338 25.216288 16.711847 -10.360548 37.085205 -5.394922 16.660582 -5.086811 -21.894375 -4.644622 -11.125269 -28.89948 2.1895096 -4.890006 9.99364 -3.8093588 16.366528 23.128311 11.64122 18.14758 16.06427 14.27006 -21.262238 2.3136992 -2.8465252 -1.3273478 -11.387264 -3.6018624 -30.218384 3.185132 37.38432 14.447632 2.5272696 1.7668487 -5.92909 16.249348 -7.036309 1.8627615 -2.2031791 -16.8902 16.370714 -6.536795 4.360584 -8.561101 20.474913 7.6487923 6.927834 -18.07988 -3.1350548 2.3783793 20.511702 4.720322 -1.0703347 10.3160515 10.611808 36.144745 -20.891474 6.716766 15.149066 19.74517 -4.502116 -1.4491371 -2.8045154 8.279699 -2.2837007 17.469254 17.874767 16.523674 12.3083725 -15.694643 -3.568645 -25.992403 12.796324 4.419819 0.42887688 10.730233 26.417074 -13.163163 10.760842 -27.24007 -5.495218 2.8277628 2.0040855 -10.987685 11.685997 18.643759 24.894863 34.903988 8.171301 -14.651472 -1.4500697 15.5745125 -46.742847 24.284586 34.807796 0.41103172 24.26096 32.411087 -19.007545 -13.222507 13.715128 24.618961 -8.481881 11.545968 8.759314 38.670746 4.9243793 -17.77518 1.550653 -0.23463598 13.448448 32.23002 -45.805702 -11.82529 32.536552 -26.91342 3.1907916 7.8497877 0.3305372 -24.295916 7.578681 -13.008189 11.1371 16.45992 32.373436 45.158627 -6.111245 -33.0846 8.351378 -16.807426 -20.328924 23.037874 1.1624881 18.84423 27.101763 -17.032682 21.000362 14.094961 25.550898 -2.8580978 3.7961235 -7.719497 -1.6282027 40.773296 14.125078 -30.203733 -31.780428 2.8348644 4.795014 -14.096013 3.7595425 21.017464 13.230711 -5.2274523 1.5909735 14.62063 22.703938 5.1595755 38.82207 -4.4331346 -3.4649787 0.9532548 5.473488 8.440075 18.039236 12.05084 5.906979 -19.473032 -1.5046608 11.051574 10.248952 7.422879 -18.033976 2.2077851 -1.2151405 2.8115985 3.936555 -12.642435 -0.82675004 14.8127575 -26.426306 1.0199163 -3.6973224 -14.663329 -6.9903135 29.684946 -9.8726425 -11.068014 19.697485 -16.479555 15.541293 -52.453888 6.9973645 -16.909369 2.161514 -16.788425 18.491253 6.0088124 8.419843 -13.351365 -16.319986 4.4051085 1.6755661 35.512806 -2.858203 -16.22437 -3.7943764 -3.0704525 -5.827755 9.701714 -9.164146 9.843573 9.721559 3.2364886 -5.82651 -9.824436 25.978195 18.875992 -2.2310336 -2.6723375 3.3271432 6.25264 -9.076649 19.80819 -22.854456 -19.110682 -11.004844 7.4793525 -16.749899 -2.9016018 -13.271804 17.66191 -0.41233924 3.8807645 -15.946423 21.86873 -11.582969 -13.85525 -8.963812 4.55933 4.264225 5.2847166 37.446045 -11.199528 -14.479916 21.704054 -10.689731 -13.623024 0.36694634 -11.397684 -5.1186523 25.475784 12.906921 5.754805 -9.307142 19.353205 16.407887 22.862244 5.5878615 19.035524 -3.4769685 13.288413 -17.087212 12.195632 0.8262108 9.950936 14.759168	1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol is a member of the class of glycerophosphoglycerols that is sn-glycero-3-phospho-(1'-sn-glycerol) in which the hydroxy hydrogens at positions 1, 2 and 3' have been replaced by oleoyl groups. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol(1-).
30165	0.1881068 0.19367126 0.08108416 -0.072200805 0.4074896 -0.11662271 -0.45593166 -0.07263299 -0.19569016 0.2025591 0.41202402 -0.08072952 -0.09040049 0.46216375 0.36423263 -0.026810536 0.21035793 0.025474103 -0.13194585 0.005420414 0.15568697 -0.0123567125 -0.10329159 0.12704794 0.048792116 0.13178812 -0.28872946 0.21310993 0.072156355 -0.39889807 -0.040024534 -0.19079064 0.020419158 -0.18166496 -0.011577465 -0.07949131 0.061574303 0.343464 -0.08930073 -0.0929705 -0.31499267 -0.25015792 0.22107656 -0.058046304 0.01416061 -0.021610817 0.20993827 -0.1979823 0.033090144 -0.4557726 0.09699195 -0.09020773 0.4874922 -0.089807235 0.022206526 0.1460457 -0.26355475 0.16713756 -0.027775422 -0.09601608 0.3700017 -0.11589656 -0.2490171 0.039610703 0.11815019 -0.04611286 -0.07068511 -0.24475574 -0.20811161 0.10990642 -0.012871799 -0.14953186 0.070707396 -0.031872492 -0.037063092 0.00666083 -0.07441216 0.103064254 0.3408912 0.08183797 0.5053616 0.124468684 -0.010768648 0.18152873 -0.13380417 0.022162607 0.040025763 -0.16730896 0.18015108 0.14032094 -0.17648293 -0.22605635 0.041652795 -0.21530871 -0.14362732 0.12466327 -0.1480967 0.28723693 -0.1821771 0.118822664 0.108132005 -0.30399135 0.013734119 0.046549514 -0.24730127 0.2374842 0.034378022 -0.047150906 0.35521483 0.12870467 -0.16733941 0.14987668 -0.2015341 -0.25856727 0.1648138 0.1823693 -0.20297554 0.025256459 -0.06831108 0.19352566 0.3536894 -0.2563038 0.03960377 0.28640822 0.43672976 -0.57252425 0.24305542 0.08800992 0.026309738 0.23285371 -0.21683055 -0.3149939 -0.055576958 0.00499114 0.10298753 0.22565858 -0.02459363 -0.3397257 -0.04983558 -0.060049526 -0.10845282 0.2594983 0.4472567 -0.07388536 0.26477084 0.021808853 -0.06444728 0.088264935 -0.2974345 -0.06504715 0.24490097 -0.34202433 -0.329633 -0.009124762 -0.10834997 -0.055143394 -0.22110061 -0.013802106 0.2497546 -0.005254062 0.2674077 0.17554334 -0.11419277 -0.110657096 0.011978038 0.22162326 0.1761467 0.2388445 0.14149573 -0.05547974 0.121176325 0.13732173 0.15021516 0.07006733 0.18810849 0.0034029665 0.22445244 -0.07597573 -0.23063442 0.12428737 -0.035592712 0.12748738 -0.20826656 -0.62367296 0.09037748 0.042137872 -0.65811276 0.22405784 -0.123833105 -0.046352927 0.6958537 0.033330202 -0.10887803 0.018239127 -0.042817462 -0.016930481 0.1804528 -0.058013164 0.11602496 0.13912421 0.31316373 -0.2872378 0.13295034 -0.10944922 0.21555203 -0.11786238 -0.1132214 -0.28983214 0.15811092 -0.07285556 -0.098404795 0.27659148 0.14676227 0.0049568973 0.05588502 0.023308245 0.18104132 0.09781844 -0.12317444 -0.059787348 0.40671006 -0.28558522 -0.10993271 -0.43892458 -0.056248315 -0.27342743 0.07982536 -0.31332728 0.4118081 -0.0037497599 0.43133542 0.17478605 0.358139 0.08735934 0.042453308 -0.05030418 -0.15166937 0.1375677 -0.3123037 -0.07036841 0.16484047 -0.40260714 -0.3238144 0.03498576 -0.059742916 0.1505503 0.21653312 0.14883403 -0.21430378 0.002971985 -0.038787216 0.65344757 0.37170067 -0.13582398 -0.026483877 0.010249039 0.20059094 0.13978003 -0.29624057 -0.5045685 0.2572956 -0.07851172 -0.005316071 -0.15001595 -0.07965455 -0.11623325 -0.13709739 0.09792334 0.13664287 0.068865545 0.0034068804 -0.23131898 0.26898018 0.64081115 0.19861297 -0.12386525 -0.037453685 0.42621785 -0.2974325 -0.2077098 -0.32163006 -0.027294537 -0.22377105 0.11461683 0.10707892 -0.011834677 0.10348413 -0.08824151 0.047091767 0.024996473 0.1941788 0.34875047 0.10277557 -0.121845245 0.37908277 -0.10660267 -0.10279599 0.36252964 0.24443051 -0.060222276	Iodide is a halide anion and a monoatomic iodine. It has a role as a human metabolite. It is a conjugate base of a hydrogen iodide.
180535	4.6244955 2.6671758 -0.06575772 -1.7205817 -10.585278 -4.6801696 -1.8876021 1.6006188 5.594926 12.577934 8.344091 -5.8822465 -2.1011128 15.114518 4.0560904 -0.64932185 22.565525 -3.0788608 -16.649242 3.997556 -4.9057612 -19.011475 -5.579667 -3.5793686 -10.409135 0.5819567 2.8019273 19.213875 -3.294446 -9.155384 0.28531423 0.50720924 0.6980779 12.281383 11.966665 3.4336967 1.6108248 6.5825634 -9.372805 2.9962718 -6.1531453 4.8541474 15.76346 -7.1684403 -6.5196657 -1.4563106 3.885191 -0.06000945 -2.090601 6.6461234 9.129931 -6.297561 10.682473 1.8627268 3.716384 14.110192 -0.730376 6.216157 -1.1874669 -4.1478286 11.667475 -9.169436 -1.9553729 17.451378 -5.385042 -7.6216807 7.481491 7.3193917 2.4097857 -4.137203 -5.8661604 4.361393 -13.974441 2.496784 5.7504854 -3.5460775 -3.4648468 10.502474 7.1656704 5.7409015 -3.0221057 -1.3949964 0.7713888 9.818848 3.2838652 -5.2411504 4.8217626 -3.495375 12.157109 -3.7946076 2.3976555 -1.2158867 -1.4760969 3.423648 -1.665772 8.373229 5.682739 7.980377 -5.145077 -2.7784514 1.8882138 -8.732935 -5.554813 0.74334836 6.742332 6.1133833 -8.973086 -4.2867365 0.45552182 12.355446 -13.727638 2.6560624 -2.0361235 -6.333062 5.4479046 -4.419235 -0.932852 -1.887881 6.731088 10.783293 4.606037 2.313988 -4.9784517 -3.5200217 8.249793 -15.334363 11.504759 5.3004727 -4.602888 13.890049 4.122125 -1.0018556 -12.23868 3.4382732 13.417922 4.9628363 3.653501 5.0393157 13.1553335 11.813764 -10.877917 -1.7703153 0.65462863 6.705128 10.335785 -13.393344 -11.6868725 7.661069 -9.039339 -0.20799251 -1.6817328 -6.2328353 -14.595286 6.658331 3.0681686 -1.4769683 5.7159724 7.244391 11.646059 -6.432636 -5.620969 5.1671886 -8.583427 -5.0142016 -12.15987 2.2780037 14.8724375 8.621792 -11.903754 -7.439627 6.107004 12.319799 1.0645005 1.0800283 -1.2213951 -6.567847 5.4004946 12.316186 -3.6112356 4.4120607 -0.18752325 -0.15363617 -9.96871 0.39237547 4.749867 -1.4047365 -9.581461 5.069722 1.8319101 1.2387121 8.322083 6.5136895 5.37949 -6.0168405 9.083111 6.075513 8.3657255 -3.0019464 0.95780015 4.95684 1.1333636 -1.6416849 6.3278713 10.636104 -0.44979507 4.309603 5.8373337 -3.8597918 6.2600117 5.6336794 6.0234838 3.7009912 -7.3509393 -6.2276297 4.1184525 3.499039 -2.5276458 1.0118861 3.422689 2.8693237 5.2654686 -7.0378413 -5.5680914 1.8226107 -6.209255 -12.722484 -2.8218048 5.293881 3.7915144 3.9596407 2.8717623 5.4377017 3.1997015 -4.1451354 0.09097864 3.0292912 6.686897 -1.4520047 -3.7785335 -14.059948 -4.497988 3.2627134 -5.1436877 0.49969998 -2.5573466 -0.43729213 -0.23994799 5.1729746 -5.363988 -6.716034 4.287875 7.055455 -3.822626 2.0933776 -2.2270613 7.458587 5.6671867 -5.7532945 1.2582955 1.6701528 -7.542633 1.3449228 -7.082478 -0.86518574 -3.4551306 -5.6152334 7.1210318 -1.3190374 6.559577 -4.1903534 3.624031 -2.4071772 -1.7636262 12.742382 8.785877 0.09829113 -4.988664 5.6585894 -1.8164625 -5.269853 -16.405787 -2.5393872 -5.0092926 0.11329535 2.7882211 -7.873301 -12.267031 0.024892166 13.96677 7.4182663 9.773424 -2.5061204 21.70837 2.962978 -7.0064 -18.394382 4.204485 2.1248586 5.8936925 7.939876	23,24-dihydrocucurbitacin D is a 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at position 5. It is a 23,24-dihydrocucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.
91666432	7.575287 15.133368 5.596315 -15.918836 4.899142 -12.509974 -7.56073 13.496039 -12.116194 10.314542 17.286045 -16.565197 5.9163322 -6.9484196 -2.476994 -10.556201 1.7009714 13.661368 -23.842857 1.44182 -12.027684 -8.68544 -0.15242168 -28.43307 -8.482703 15.747816 2.3993814 21.438782 -14.948599 -15.055972 1.1278754 -11.766972 -4.193026 14.228391 19.396273 13.80962 -8.172386 31.928608 -3.8329291 15.419696 -5.7577915 -18.461193 -3.2647812 -8.763198 -24.775074 0.7919974 -3.45681 7.183048 -3.077289 13.859167 19.45271 9.081094 14.354735 13.592818 12.307196 -17.106112 3.0770042 -3.2804585 -1.0940123 -9.211948 -3.1916378 -23.648539 4.230672 29.554499 11.455274 2.156264 1.0792059 -4.460904 11.936931 -5.087807 0.922513 -1.8534606 -14.277995 13.554561 -4.8828096 2.8154879 -6.6667304 15.259337 4.815102 5.1172557 -15.180029 -4.6529284 0.34118396 16.613642 4.636222 -0.7216559 7.5115366 8.183408 28.851313 -16.306198 5.2589836 13.709165 15.056879 -1.6302158 -1.0755832 -2.5820184 7.7245846 -2.8415174 13.779617 15.064062 13.532552 11.286124 -12.368213 -2.0281572 -21.304482 10.535525 4.4665775 -0.36198342 8.081828 23.92247 -12.524412 8.959692 -21.413788 -3.7464423 3.5138028 1.2894793 -7.3557014 9.43939 13.681535 20.46189 28.244486 6.1511564 -14.079478 -1.5385693 12.3658085 -37.20865 21.101213 26.87593 1.8802356 20.620934 27.202152 -15.372854 -11.552259 13.056332 19.795168 -6.137565 10.16494 6.823278 32.60505 4.365342 -13.184779 1.3365476 0.012690246 11.9474535 26.437513 -36.6319 -9.977461 27.74381 -21.322151 3.8418736 7.8914065 0.52816695 -18.01505 6.1498075 -12.179394 8.645403 14.874433 26.3144 36.466908 -5.63949 -26.894928 5.368779 -15.482995 -16.405302 19.653923 -0.3520958 15.92727 22.442623 -15.076269 16.232157 10.819967 20.980558 -2.1612825 3.4204147 -5.719559 -2.260233 33.743984 12.471734 -25.438328 -27.067337 3.4572191 3.4844398 -11.327257 3.8253367 17.951078 10.8668165 -4.2232127 1.141779 11.10948 18.38146 5.796316 31.23254 -3.4693215 -2.3422537 -0.9383123 4.0134053 6.5291634 14.935249 9.607087 4.009878 -16.95101 -2.905699 9.566844 10.239378 4.743572 -14.601503 2.27957 0.18459801 1.7338835 4.740322 -10.562879 -1.5432245 12.462756 -21.18418 1.731116 -1.236881 -13.89611 -5.266775 22.506237 -6.662974 -8.864212 16.064402 -14.563069 12.119167 -41.515865 5.601064 -13.371429 1.8536811 -13.8256235 14.073179 3.427372 6.569776 -13.266609 -13.966848 3.1714926 2.9060771 28.765331 -1.4097204 -12.101032 -0.8069747 -0.53311706 -4.0274377 8.026449 -7.0961742 7.804043 6.1216326 4.4825506 -5.6037607 -8.211226 19.56048 16.334827 -1.4989048 -1.7164785 1.9671458 3.901605 -6.7103624 15.896766 -17.925533 -15.520153 -10.66266 6.1319714 -14.283975 -2.9693635 -11.117833 15.367006 -0.7773024 3.619305 -12.205119 18.334013 -9.34976 -11.827654 -6.6873503 6.5896244 3.6960416 4.707991 27.356531 -9.799438 -12.237787 16.71835 -8.287266 -10.753774 -0.5904136 -9.300073 -4.072793 20.718647 9.798004 5.482908 -6.8734035 15.351986 10.987732 20.296469 3.9056432 14.779831 -1.7158897 10.777474 -15.677058 9.964688 1.0634562 9.043074 12.524007	N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as capryl (decanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a decanoic acid, a linoleic acid and a hexadecanoic acid. It is a conjugate acid of a N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).
277	-0.31306207 1.1502548 -1.1141255 -0.18732853 -0.618099 -1.6147447 0.033353597 0.5302 -0.36583576 0.6516689 0.2935348 -1.277965 0.41309708 -1.090743 -0.20273547 -1.3711922 0.352247 -0.837745 -2.3825037 1.2218012 -0.39024407 -1.0698638 -0.3876488 -1.0751657 -0.43534368 -0.22625786 -0.16925243 0.4570157 -0.41966462 -1.8118694 -0.46095818 -0.15900445 0.703663 1.845494 0.8827628 0.58589333 -0.74815166 0.39220768 1.1394361 1.1175369 -1.3884926 1.0328472 0.12089315 -0.44797406 -1.700656 0.19126867 -0.025485903 0.34653124 -0.5149153 0.6633512 0.7109714 0.07755792 0.0861306 0.9506427 0.48647207 0.5396792 0.122697614 -0.6003392 -0.31076118 -0.8844074 0.26306826 -0.4168357 0.5355087 0.46197188 -1.6371601 1.2916491 1.027792 0.45207804 -0.34672934 0.6253115 0.9897361 1.1441083 -1.498095 -0.5743815 -0.6830309 -0.39428484 -0.5293148 0.17592517 0.16868311 1.5157466 -0.75081706 -1.1205051 -1.2114933 1.0960847 0.8855734 -0.791889 -0.79551995 0.26043135 0.27618995 0.18374166 -0.7217227 -0.13759261 -0.41067773 0.9905714 -0.19942226 -0.1425597 0.38619 -1.0403063 -0.75002563 -0.27455798 1.0232134 -0.2630898 -0.87740535 -0.41243738 0.13701314 -0.5222025 0.023451105 -0.005963538 -0.34174868 0.41253048 -0.021003988 -0.051247194 -0.60282385 0.082276605 0.7457722 -0.39098066 0.9415335 0.6398535 0.25773734 0.9408556 -0.2959772 -0.0886393 -0.7125616 0.1058603 -0.57238966 -0.5296364 1.39524 1.4383199 -0.21936664 0.01716002 1.1688696 0.060226947 -1.2935442 0.91450596 1.0883436 0.22788501 -0.16900374 0.28232276 2.46084 0.5110247 0.188613 -0.14133886 -0.17865498 0.3815082 1.8495562 -1.1618485 -1.3599622 1.4313546 -0.7826649 0.36813948 0.6050706 -0.26886064 -0.77000386 0.09405325 0.25793082 0.45435923 1.8385577 0.563667 0.80574465 -0.5735057 -1.4142684 -0.3054014 -0.04288257 -0.29161885 -0.024846029 -1.4844704 2.8961449 1.0987984 -1.01714 -0.064826384 -0.2300538 0.7139648 1.1400535 0.21663386 0.61592555 -0.46718138 1.2443445 1.242914 -0.42074358 -0.98946685 0.25709257 -0.8992416 -1.4512212 0.108673476 0.42995298 0.5548095 -1.0740476 -0.027143091 0.63345635 0.30193055 1.8597422 1.1202981 0.5721353 -0.38126925 -0.81509435 0.6374282 1.3920982 0.6701446 0.6763535 -0.19340056 -1.112509 -0.59091055 0.20936361 1.0426226 -0.53672755 -0.28612155 0.78865445 0.37036824 0.42140365 1.1613181 0.37169024 0.61258745 -0.04285319 -0.580348 1.7180778 0.18740673 -0.93459487 0.010019511 1.162372 0.5410253 0.37059188 -0.33271137 -0.89932835 0.9740017 -1.4261833 0.0035703033 -0.8160531 -0.27781686 -1.116008 0.5804201 0.15999924 0.79154265 -1.1165506 0.3321663 0.004659146 0.74680454 1.0303532 -0.039863646 -0.5137425 -0.32554668 0.47042423 0.24111581 -0.8601274 0.6394937 -0.47608763 -1.4617383 0.29078838 0.059021696 -0.71589637 -0.41021416 1.3978244 -0.3493527 -0.41438812 1.0269117 0.2806033 1.1607512 0.6686951 -0.98855853 0.30744427 -0.8912295 -0.21930121 -0.9273657 -0.50890505 -0.22196858 0.18036562 -0.12286764 0.81999886 0.6277915 0.8196424 -0.42043352 -1.1488862 0.5989692 0.7270563 0.8202529 0.2784651 -0.24429508 -0.112635195 -0.14891617 -0.14136288 -0.24276042 -0.3809209 -0.56988645 0.699581 -0.40279976 0.5546181 -1.0793729 0.11252907 0.2543708 0.10551462 -0.6075184 1.5332094 -1.361553 0.6179619 -0.42565548 0.20924303 -1.0698384 0.5479408 -0.13469167 0.7567231 1.0215138	Carbamic acid is a one-carbon compound that is ammonia in which one of the hydrogens is replaced by a carboxy group. Although carbamic acid derivatives are common, carbamic acid itself has never been synthesised. It has a role as an Escherichia coli metabolite. It is a one-carbon compound, a carbon oxoacid and an organonitrogen compound. It is a conjugate acid of a carbamate.
21152	0.60785747 0.01556246 2.5135474 -2.945632 -3.9959323 -5.1227517 0.7127449 2.5781627 -2.084663 3.210505 3.2889564 -2.0109289 -0.19525494 -3.9554582 -1.368589 -4.9596076 -0.507296 -0.8836938 -4.1752353 1.8866359 -5.2912774 -4.352842 -2.7718954 -5.0438156 -0.20272434 4.0301223 1.5204401 2.902871 0.37263718 -7.0220404 -3.9094138 -4.706432 -0.37443998 3.3463986 2.2876577 1.9592186 -0.27511078 7.3063703 0.7833634 8.372977 -4.5902467 -3.1071384 -1.2721553 -1.22732 -1.4419825 4.8177915 0.6742178 -1.9622532 -3.5726209 0.32882965 6.426634 -0.8499484 3.0747626 4.9841967 4.410199 1.2615741 3.6251986 -1.8030006 -2.2154503 0.15978879 1.478339 -1.3522724 0.49853334 0.81542164 -1.1580406 1.3548362 2.9825056 -0.65081555 1.7495993 -1.712767 3.0995545 0.89943355 -6.7528176 -0.40079272 -5.448438 -1.3228177 -1.1665034 -1.6434625 1.7053881 1.2316463 -1.6433573 -5.8482833 -3.787345 0.25711626 2.1782634 -2.3571088 -1.1816858 7.868983 -1.2121067 1.9112575 -1.2362182 1.8372835 -2.36169 1.1939702 -3.44472 2.5826302 1.8750763 -1.8868011 1.5297858 -0.9705697 2.8648598 -3.3380241 -2.9615393 -2.864977 -5.7087874 -1.1868573 -0.94953406 -1.438304 0.7024217 3.303736 -4.179149 1.2992791 -3.864933 -0.6144818 2.2532878 0.96215785 1.4242928 -0.14252046 -0.41780356 2.488806 6.6871743 -3.1638722 -2.219331 -2.842789 -0.9569897 -4.5442557 4.0847178 4.425226 -0.7881005 1.8720366 4.13539 -2.8250031 -4.070447 1.7458603 3.8887668 2.1290603 1.8458605 -2.3950062 8.8111725 -0.35267884 -2.950334 -0.6734482 -0.084630415 3.296704 5.045698 -4.4096775 0.36696747 3.1129215 2.031995 0.40659696 1.2342194 -0.49903408 -5.815127 -2.0942361 -0.75204015 0.3097889 6.4875855 0.0974818 2.746723 0.8378682 -6.832758 1.4571941 -2.213931 -3.2192738 1.6389409 -6.1045876 4.773012 4.27968 -3.3480551 3.9524648 1.6013488 -0.07624679 2.5511374 1.855116 2.4272256 -1.0413077 5.81732 4.0827694 -1.6620803 -3.2703743 4.0291543 -0.780437 -4.7337747 1.4156814 0.052113324 -0.5355063 -4.680853 4.817301 1.0322989 1.8516479 5.072847 5.5196466 0.45864862 2.1076999 -4.762088 1.6818155 4.1605463 2.2658877 -0.06884046 -1.6370527 -5.2312865 -1.4317294 1.851254 5.7083273 -0.66231555 -2.8664112 3.3122482 2.7828827 0.50304145 4.066898 -2.521503 1.8110522 1.0513439 -0.7096592 5.5639677 -2.7645035 -4.331357 -1.5360316 1.9243853 2.1173463 0.28167525 -0.2010414 -2.9683614 4.4365015 -5.371631 -2.5479417 2.9166396 1.0139822 -1.4246684 -2.1026235 1.9436071 2.4247541 -4.5913796 -0.6923492 2.785202 1.2874606 3.0084295 -1.8230296 -1.25997 1.1730108 5.277948 0.33370978 -4.1166677 -0.60824084 2.6170948 -3.3231838 0.94937843 3.7416337 -3.236717 0.01868707 5.9676385 1.174393 0.504218 2.7225077 -1.7576495 -0.74921566 3.5343132 -2.2103994 2.0405862 -2.2910168 4.160585 -3.83875 4.442018 0.17823672 0.23119219 3.1155767 0.7238692 -0.7068845 4.0020733 -1.159816 -0.901244 2.555118 8.921993 7.0959406 5.0494742 0.7399392 1.7605891 -0.8264462 -3.7473345 -1.688983 -2.586144 -1.6764987 -1.7618012 -4.2489657 3.6791732 -0.55216885 3.0837302 -1.4122779 0.92289037 -1.2719308 9.243024 0.05098463 3.9758668 -2.714637 -0.36673516 -4.5918965 -1.1073416 2.3493922 9.394052 0.75567174	Sodium nitrilotriacetate is an organic sodium salt composed of sodium and nitrilotriacetate ions in a 3:1 ratio. It has a role as a carcinogenic agent and a nephrotoxic agent. It contains a nitrilotriacetate(3-).
1550286	-1.2832611 4.468225 -4.9060497 -4.741531 2.3049736 -9.425218 -7.419139 3.0697942 -5.7018194 5.1667175 6.8231387 -10.490409 1.6607109 1.9183636 1.2956043 -4.7203736 1.0175183 -1.3862902 -11.271741 4.4006615 -4.981766 -1.3526157 -0.6462882 -6.697847 -0.39764518 -0.909754 0.39090177 6.9977694 -6.6822953 -5.98479 -1.1881117 -0.7654451 -0.05287975 7.1205926 0.92109996 3.555653 -3.716505 4.148826 1.5531943 2.9307952 -2.3936868 1.6647437 -0.08762689 -0.81394726 -7.2954097 -4.0219116 3.529016 -2.9586828 -3.1998715 6.3268595 4.527511 1.3115834 2.916467 3.5564265 0.8102412 -0.05275002 -2.9214275 -2.9093447 -4.6155753 -2.9384983 1.007344 -2.431118 1.9633433 2.7653122 -4.2859206 3.8089848 2.3838232 3.1993163 -0.58512425 2.9464474 3.2774618 1.846039 -5.3539834 1.4374849 -3.616384 -2.472248 -5.854004 4.3859158 5.7090664 10.618514 -2.5186224 -4.4669895 -3.9431639 5.3081765 0.46482074 -2.9091108 -1.0250915 1.8242232 8.528925 -1.0839026 -2.238686 -1.1695225 -2.7586648 3.5413854 -0.62968016 1.0252005 2.793016 -3.5751786 -3.2876332 3.4142022 -1.4708743 -0.1335887 -6.589407 -1.0602474 2.9280574 -0.55234873 0.43616387 -5.059988 0.64122313 4.9271274 -7.8315396 -0.5841543 -4.702637 -1.0651042 4.7725515 -2.6994092 5.2525897 2.0547132 -0.7192828 6.9917455 3.2512417 -1.0947505 -4.3904157 -3.0053177 4.413424 -5.885681 8.633377 5.9304624 1.7873912 3.3174078 9.171523 -1.0541483 -4.0236382 6.1488934 2.53778 -2.1802485 -0.9907675 -1.5609314 6.6593676 3.1929138 -3.625742 -2.4656067 0.20227587 1.7082162 11.048574 -6.9190073 -4.2232895 6.6130323 -7.7620897 0.32479995 6.671174 -3.2264192 -3.8728464 1.2656773 -0.84067464 0.23904529 4.370308 3.2533538 5.2140737 -4.0284624 -5.368745 -1.2258276 -4.6653123 -2.607446 5.7740545 -4.1389093 10.282916 5.2298493 -5.251088 -2.1067216 0.64709336 2.4621308 3.6538117 1.6988386 1.5876639 -3.5201144 8.729776 5.387969 -7.358739 -7.634282 6.4178805 1.6478698 -4.49628 -0.8445971 4.6204767 3.5642843 -5.131735 1.0977994 3.198634 3.980641 9.429443 4.3443584 1.3543401 -1.8004682 -5.6027427 -1.3001444 4.153497 0.9553532 1.7619259 -1.3751285 -4.0135536 -9.785552 2.5928586 5.821914 0.7647506 0.49242026 2.4902322 2.177429 7.145161 6.16804 -3.3128333 4.732665 1.2487104 -1.0598807 3.0664475 3.0862575 -3.5929556 1.2851367 1.6029649 -1.5437037 -0.028553758 -5.012986 -6.51276 1.2899805 -9.460431 0.683918 2.15584 -1.8564304 -2.4551952 2.0601606 0.617142 7.552719 -3.8653731 -2.5572593 -0.044416025 4.3234153 2.589167 -0.2869015 -0.25864333 -1.069546 1.9936984 -1.1945217 -1.5086263 -0.41694787 -2.7226195 -3.1500494 5.224486 -2.039076 -2.8429322 3.464698 2.4382455 2.946244 1.6510121 1.9622285 -3.5568194 2.8201282 2.8751948 -5.0283895 0.6378389 -3.6241868 1.7892699 -4.609346 -2.2103224 1.4089514 0.1433643 -0.87652254 -0.7994708 4.959464 1.8737723 2.5691626 -2.772613 -2.021628 2.806134 5.913937 6.4710526 -3.3550994 1.8734467 2.9137194 3.434288 -0.6470493 -7.4213996 -6.5608606 -3.3303046 4.139173 7.3085737 -3.334461 5.515856 -0.8922344 4.071482 -1.6757605 6.8279486 -1.9432935 6.0599265 -2.8771677 0.3253449 -6.243331 1.4679694 2.376623 3.2191167 5.447776	TAMe is an L-arginine ester that is methyl L-argininate in which one of the hydrogens attached to the alpha-nitrogen is substituted by a tosyl group. It is a L-arginine ester, a sulfonamide, a methyl ester and a member of guanidines.
72715807	-0.15238851 2.4094899 0.49782634 -2.1711416 -1.981133 -4.4686227 -1.8658913 2.5007892 -1.0437771 1.5562612 4.922515 -3.928592 -0.22861312 1.4949883 -0.6345629 -2.1518779 -1.9272937 1.0057473 -4.408526 1.6091657 -5.377263 -2.7256255 -3.8003807 -3.1327403 -0.9653719 1.0683353 -0.10060073 2.2804537 -0.6381332 -4.122024 -1.084688 -3.909417 0.9819753 1.9285945 1.8935012 1.3834647 1.8173699 0.84261215 1.1003705 2.3578546 -1.8187984 -1.9598895 1.1176302 -0.7728131 -2.2493005 1.0106378 2.6577156 -0.5182495 -1.8940525 1.5448252 5.552592 0.25915545 1.995551 1.9290044 0.9444207 -0.5331386 0.31669042 -3.1222503 -1.9366643 0.3337181 -0.4483809 -0.9357026 0.63316226 1.1291277 -2.0422914 1.7870255 1.2296381 -0.23792246 1.4913528 -0.09939672 0.67655003 1.6336279 -0.8045293 -0.3225614 -2.9995108 -0.11448934 -2.569272 2.0577178 0.57905114 3.3315656 -1.7683563 -3.2826867 1.4184934 1.2271774 0.54257584 -1.8828493 1.7097557 2.5737185 1.8559415 -0.00062195957 -0.6064807 -1.4116472 -0.035904065 0.3172372 -2.5270524 1.7517664 0.7013635 -0.5013625 -2.0456178 -0.23444349 -0.5776785 -0.5473809 -2.8139036 -1.6624919 0.5539249 -1.1397476 1.0043662 -1.7414861 -0.51126474 2.4880486 -1.2327813 -2.8031497 -1.8094116 0.5567988 3.4739237 -0.09123354 1.1943357 -0.6328149 3.3290637 1.938176 2.104585 -1.2347131 -3.867324 -1.3007671 0.7360454 -3.0152538 3.4375222 5.016123 1.0745348 0.5125177 3.370906 0.103467315 -4.000091 1.452581 3.244339 1.3094927 1.3550003 -0.8268892 3.7497718 1.0480467 0.28799358 0.30144137 1.8164003 3.8439503 5.909245 -2.705845 -0.1492778 3.63782 -1.1086651 0.09794488 2.4866686 0.31361383 -5.0373497 -0.8913465 0.09589665 0.82320184 3.6989243 1.7566333 0.7751036 -1.4305354 -1.9588398 0.6796922 -2.6351514 -3.3721466 1.3017411 -5.44444 5.949792 1.9476862 -3.3434324 1.6866745 0.08211113 0.43797344 2.0334013 -1.2833858 1.8121603 -1.77827 3.7996252 0.4154153 -0.9630587 -2.1156132 3.4998693 0.28166375 -2.9243927 0.07073386 1.2208978 -0.5232321 -3.2593775 1.6456591 0.62932914 1.1890663 4.5374613 3.1391363 0.17507525 -1.3375106 -3.220772 0.76655024 0.4734022 0.43089104 0.16394141 -0.4581477 -1.9950575 -1.6453111 0.43004817 2.2568846 0.47431475 0.50972915 1.873806 -1.8008144 2.1948228 2.165149 0.19670425 0.6774888 0.52900404 1.2829837 1.996804 0.71217656 -2.2750974 1.3509326 0.3043157 0.3549643 1.6706927 -2.7571888 -2.291548 -0.7672311 -5.2058535 -0.51429397 0.06301156 -1.5477798 -1.9565523 0.4286913 0.38278133 4.502652 -0.1624407 -0.02318757 0.9996064 -1.8664689 1.4033241 1.1614188 0.3798743 0.042702764 2.5698035 -2.4980574 -3.6475465 -0.71788704 0.8455448 -2.0899346 0.5785995 1.3238525 -4.6702156 0.8178001 4.1259413 2.7388756 2.5480576 1.8249741 -1.6027727 0.8220152 1.2406603 -3.7779222 0.30306685 -1.9033709 0.62587833 -0.7603215 -0.48346218 0.9801326 -0.98482996 0.21992895 0.5085249 -0.45140034 3.3707623 0.8044983 -0.8005854 0.21259901 0.9934427 3.1415658 5.9992857 -0.819095 2.4004183 0.41209945 -2.339112 -1.4697385 -2.0170727 -2.0887156 -3.255702 1.5590851 4.1766677 -0.7898422 -1.2397094 -0.29169893 2.3527138 1.1883779 3.738587 1.2588955 3.7535932 -3.7450578 0.6013346 -2.3272357 -0.7053223 -0.42245677 2.1041026 1.0451176	3-(5-oxoisoxazolin-2-yl)-L-alanine zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of 3-(5-oxoisoxazolin-2-yl)-L-alanine; major species at pH 7.3. It is a tautomer of a 3-(5-oxoisoxazolin-2-yl)-L-alanine.
91820354	7.224009 13.299051 2.28022 -7.7812195 -5.438837 -9.62936 -9.624042 3.26608 -12.315652 9.035358 15.269518 -7.2174726 5.6960983 5.95514 3.764708 -6.2474427 6.8320684 5.120949 -18.61971 6.1925306 -4.9915786 -7.0105886 -2.4974365 -9.1347 -9.361662 5.238634 8.476111 13.695619 -6.024826 -9.331473 -1.042432 -6.009374 -5.7779965 5.928094 17.379013 8.778599 1.4970512 4.7484627 -0.5019535 5.009674 1.5393971 -6.250431 -0.5958828 0.37951693 -7.463673 6.131027 -0.6717588 1.6162636 -4.338771 1.4404808 9.507428 6.9836054 5.583959 5.9434805 0.76319206 -3.4870892 -2.7255135 2.746344 1.6875412 -6.6262383 1.5779858 -8.136784 -1.1958915 9.148281 2.107655 0.3095591 5.7603106 -0.16055372 5.2161856 -11.316088 9.118419 0.7603704 -7.6782904 -0.62036705 -3.3654852 3.5183682 -7.753608 8.161986 3.699802 5.4607506 -4.282191 1.0581999 2.6091895 11.508855 2.1192498 -3.2679744 -4.426201 -1.710025 10.994826 -4.960944 4.275369 1.1186136 7.389409 -2.1684332 -2.4095674 4.614976 -2.217448 1.335867 -3.2464433 2.3229537 6.4685545 -1.346689 -7.260651 -4.144023 -4.513867 5.1315017 -4.5662746 3.626548 4.163067 4.4206676 -5.808575 -3.1513677 -13.2110405 -6.9469213 -0.44856602 0.6661002 -10.5143385 8.748663 6.5303564 10.920077 13.728955 -1.5372998 5.1119866 3.7025924 9.616223 -17.921078 10.8567505 13.62482 -6.5694704 8.261841 9.914983 -3.9329863 -5.622717 2.250434 9.446561 -8.101337 1.4811518 -1.1473322 14.050594 3.8876858 -1.247851 0.35765105 4.6259866 6.993167 9.530418 -16.12674 -3.4862437 7.446477 -6.3889027 -3.5689545 -3.5089889 -3.2248929 -12.584116 4.248757 2.5684712 -3.0966434 -2.1469817 9.942618 14.018622 -2.3186593 -11.367879 10.152907 2.3307664 -6.054186 10.138678 0.665573 3.598555 10.011866 -1.8052444 5.245502 -3.1390867 13.161847 -1.620226 2.9520514 -4.2128773 4.910579 13.890345 4.9685993 -3.6711226 -5.9243803 2.8558722 2.3846452 -11.068279 -1.1478462 5.8377886 2.8042529 -6.74796 -2.2280366 3.3620253 6.954145 4.4141 12.9903555 2.7938986 -5.3749433 6.34388 8.1737175 9.377105 1.820221 6.268751 1.7454133 4.8096538 4.0012836 1.4943954 -1.9480344 4.575146 -3.9581773 0.93349594 -8.256046 7.163807 -4.2732687 0.8873718 3.5956702 8.372051 -6.3320847 5.1458926 -3.5589035 2.2358053 -7.773741 6.124252 -3.8519268 -2.000973 9.258534 -4.0568743 3.897225 -14.317266 4.4736085 -8.885068 -0.09641695 -4.0208764 7.182621 4.8205647 3.0608313 2.5438867 -4.095863 6.20379 -5.863222 4.8030562 -6.489759 -8.184644 -12.560648 -4.9268236 -2.5328898 1.6847956 -7.3847327 2.6234834 8.294243 -6.742895 0.40332222 -4.9187856 10.448779 9.31853 4.2236304 1.2326669 4.47931 2.8969285 -7.488052 11.249128 0.84108734 -10.148837 -5.407905 7.3639975 -6.8279448 -4.509435 -4.8247495 0.81474686 6.0376387 12.501331 -1.5212269 9.661651 -3.100139 -3.4589777 -2.6919427 -1.2094384 1.7841148 1.3254558 13.427294 1.0546099 4.5694914 6.6504445 -4.4056063 -9.15179 9.73413 -4.704364 5.2487116 9.806929 6.883814 -0.6130733 -1.58531 9.699041 8.714818 6.5966344 3.16483 4.839341 -3.9943268 0.2142244 -0.5720295 -2.0575764 4.524085 4.036434 1.5414233	Resolvin D1(1-) is a polyunsaturated fatty acid anion that is the conjugate base of resolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent. It is a hydroxy fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a resolvin D1.
23675312	-2.5208988 4.7954216 -3.2401285 -4.2966623 -1.0705419 -8.479365 -6.4164867 1.2100213 -1.1096519 4.787411 3.5843706 -4.63448 1.6565402 2.4661245 -0.47411633 -3.0000637 1.4790967 1.3956993 -7.1256576 5.8861437 -3.1725006 -5.7706785 -6.372897 -7.0500617 -2.2841332 0.55951023 1.2783602 6.0668626 -3.507641 -8.729396 -0.52004915 -4.203067 2.217487 7.5369024 3.724643 4.572052 -0.32142183 1.523036 0.7959014 4.3136296 -3.723598 4.2238307 5.7061567 3.209325 -5.455429 -2.143655 7.5356903 -3.9829993 -4.235331 -0.113357425 10.856488 -0.27709955 6.3554163 4.7564535 2.39609 -1.0905786 0.79985166 -2.018651 -2.6349256 -1.3961173 0.46794415 -5.706563 -0.5414059 6.4930525 -5.6682506 4.508553 1.9167243 1.0713494 -3.170253 3.168965 0.74609065 4.821905 -7.6092277 -3.3053875 -5.628185 -2.105181 -10.475736 2.1102693 4.9564595 6.404502 -3.275457 -4.92186 1.0666066 3.6783519 -0.05569148 0.067710355 3.1530216 4.0538607 10.475339 -3.6668165 -7.491279 -1.824593 -0.89350986 7.431844 -5.430574 2.458636 3.8419352 -0.9606807 -3.7425618 -0.78084165 3.1605272 -5.078932 -7.065382 -3.4444141 1.5512651 -2.488752 -1.9681164 -4.3976865 -3.4787424 8.426701 -2.1683245 -3.6212258 -8.608211 -3.655619 5.8519635 -3.27665 4.165294 3.0066779 3.9391613 5.6814327 2.33439 -5.195503 -5.001405 -1.8939462 7.424922 -8.199999 13.906522 6.7800813 2.069699 5.3251233 6.5614905 3.917126 -10.379623 8.164743 11.400469 1.6730446 1.5527259 -1.2427517 9.426207 6.292994 -0.6724031 0.42429185 -0.18519208 4.0146427 11.936809 -9.000333 -2.8659368 9.392477 -6.4780607 0.20499127 6.3248076 -2.1384337 -9.716445 -0.0016360749 0.26592192 -3.6992345 6.6831555 2.674211 5.5733867 -8.599123 -8.782549 1.1861708 -11.232362 -2.8424635 0.634399 -9.502919 17.401049 6.1755714 -6.540207 -1.182038 0.009401418 -1.6640874 11.16065 2.5518587 1.3075142 -5.049848 7.8956523 7.7724786 -3.9696012 0.55516756 4.12589 -0.26103768 -5.2969985 -2.891308 2.2823715 -2.8270068 -5.130036 4.6845446 -1.3566558 -0.08536802 14.264875 1.8641115 3.1853025 -2.6872938 -4.333078 -0.85938317 2.1504636 1.0212891 1.380023 -2.2869427 -2.8269155 -10.733423 0.8521047 7.8768883 -1.5149667 1.9283147 4.7257442 -1.856505 7.013888 3.922971 3.0302627 1.9909532 5.1798496 5.4993896 4.315853 6.164055 -6.8853703 0.23536468 0.6671456 0.40515184 5.102065 -5.170011 -7.149435 -0.038561642 -11.387853 -0.77227026 5.4985523 -2.6238375 -4.1303825 -1.4170152 2.4946282 6.4398136 -1.2637411 -3.9922569 0.006845422 4.17281 1.1265075 -1.2081566 0.060542684 0.25529298 2.2686784 -5.6879544 -4.2734756 -2.007025 2.0270967 -4.3830223 7.3498354 1.952037 -4.301757 -0.43435654 7.594191 6.304997 0.04704924 -2.1733203 -4.3831973 2.45187 6.5381227 -5.688108 0.62046456 -5.4685135 -0.119870305 -4.7600956 -6.6205935 -0.6022337 -3.8721864 -1.5505209 -0.7418044 5.2095823 6.4320307 3.1902385 0.13524245 0.19092336 6.9611087 12.076716 9.731157 -3.2827954 2.0921166 -1.0522461 -4.6800313 -2.410357 -5.7278566 -3.9216087 -2.9843867 3.5551527 4.888336 -1.5711565 3.7145495 0.30166197 2.0590875 -0.5211507 10.323797 0.494318 7.021227 -1.9111615 3.8864827 -10.06489 1.2714723 2.7434702 4.1271653 3.7615056	Cephapirin sodium is the sodium salt of cephapirin. A first-generation cephalosporin antibiotic, it is effective against gram-negative and gram-positive organisms. Being more resistant to beta-lactamases than penicillins, it is effective agains most staphylococci, though not methicillin-resistant staphylococci. It has a role as an antibacterial drug. It is a cephalosporin and an organic sodium salt. It contains a cephapirin(1-).
11123535	4.9933753 8.686865 -4.9118276 -3.7959719 -5.924957 -8.803071 -8.870309 1.2741227 0.97573185 6.010668 5.3986945 -4.2832646 0.7382439 10.751973 2.134035 -1.488317 7.8468547 -1.5959 -15.082296 7.6338615 -4.5307274 -11.406118 -8.589989 -4.379613 -8.155269 0.77434933 1.8292235 14.931606 -0.47284558 -7.688163 0.9278013 -3.4627333 2.3147197 8.972553 11.6422205 3.0955033 0.08825347 6.04533 -1.8530406 -0.52407867 -4.927094 5.5266886 8.176568 -2.4691968 -3.8025393 -5.093016 3.0338998 -1.9756012 -1.7965041 8.044681 8.751399 -4.405735 6.442737 3.331467 5.31303 3.335146 -1.820058 1.1936373 -2.5744004 -1.4731841 5.077109 -5.7220907 -1.6382236 11.717855 -5.7354555 1.0056006 4.7995214 4.4748764 2.9021084 -2.009684 1.8038701 6.372426 -5.34752 -1.307353 1.7505796 -2.985606 -7.9162393 10.057884 5.133835 6.2871327 -6.8523507 -4.2398796 2.4502308 7.520854 3.959046 -6.969275 2.462569 -4.3558936 12.961087 -6.073914 -0.13017412 -0.65661293 0.30873382 3.8860674 -3.499355 3.7368133 1.385932 -0.9021146 -3.5745082 -3.7525287 3.552748 -8.185233 -10.319455 -4.1185513 5.3691382 2.8946795 -4.532365 -4.9196625 -2.2931745 5.521851 -3.5999153 -0.9873777 -2.4654186 -1.8119315 6.8961434 -4.9370956 -0.6578633 3.2211883 7.298841 7.627289 3.4974442 0.65936226 -2.7787223 -2.637212 6.6441536 -13.959723 12.108975 6.418502 -4.801028 8.178021 6.29642 2.4308848 -13.535564 8.058007 14.662421 2.1690843 3.023271 3.6522317 11.272131 10.143909 -1.5569267 -1.7898562 -2.5408967 6.0861754 7.6318264 -11.720608 -5.070863 8.053288 -7.615957 0.09030208 -0.6368849 -1.1313565 -12.055277 3.4861805 3.3378656 -1.8127707 10.249666 7.493577 6.807529 -6.388191 -12.839258 1.2860749 -5.8001804 -5.9853177 -2.004616 -3.850691 13.144787 8.106423 -8.709048 -2.049881 -0.33808023 7.411187 4.1482644 1.6049807 -3.6594598 -1.3884118 6.33239 9.931078 -1.2857285 1.0158298 0.44064167 1.6581887 -9.624453 -0.088054486 3.7995126 -0.72641724 -5.5557914 0.7841168 2.4663465 2.1987336 6.5913258 7.5058827 3.1401954 -2.2171667 -0.028058425 2.6588423 7.809024 -0.6735736 2.070505 3.5609324 0.3304336 -3.4428327 4.16934 9.786 3.462979 1.4673616 3.0480783 -4.371195 3.4813354 4.51243 2.462019 0.24594384 -1.0584835 -5.658026 2.8642828 4.3629866 -0.91922784 -3.2820408 1.7733849 -1.2045445 3.2160473 -1.635296 -4.8847356 3.9904997 -6.4588695 -3.4282718 -3.674644 0.8228364 -1.0135498 3.1852741 3.813493 1.8463032 4.797032 -2.9584117 3.0509768 1.892797 5.050554 0.18754344 -5.733225 -7.3026075 -3.3204021 -4.1669135 -4.9465127 0.37971184 -0.5284355 -2.5957034 1.6275961 0.37209645 -5.759263 -5.666481 5.2991066 4.990779 -0.71899676 2.4116917 0.8712054 3.2475634 6.8285556 -5.5203853 -1.4057505 -2.1948745 -4.533283 -3.4778252 -4.494838 -1.7302812 -7.2498293 -1.7917058 2.8446746 -0.91472614 4.973088 0.205914 -1.5201329 -1.8458682 0.3260065 6.496262 6.19465 -1.1673447 0.1508511 -0.30512726 -0.5421792 -2.4035344 -12.245569 -0.05713603 -0.7770392 4.441074 3.9613688 -7.056611 -6.7628818 -1.0313911 8.364912 2.9859302 4.2655 -1.4523604 12.3649645 -2.7834628 -1.1192641 -13.721899 3.0289133 -2.5937185 0.98070854 7.959362	FR177391 is a 14-membered macrolide isolated from the Serratia liquefaciens and exhibits anti-hyperlipidemic activity. It has a role as a metabolite and an antilipemic drug. It is a macrolide, a hydroxy monocarboxylic acid, a cyclic ether, an acetate ester, a secondary alcohol, an organochlorine compound, an organic heterobicyclic compound and a bridged compound.
6096620	-1.1228098 4.8602915 -1.5717252 -1.7632082 1.6956519 -4.994859 -4.898032 4.259992 1.2491673 2.275296 1.9329147 -5.4615917 0.8690171 3.5951858 2.282084 -1.2690638 0.22492243 0.16798283 -8.395581 2.1500547 -3.5767803 -1.0549678 -3.6974332 -2.4352813 -2.1783848 -0.3123547 -1.1813678 2.8686972 -0.5354481 -3.404086 1.3199521 0.70084435 2.2258728 2.193701 3.247524 0.8197947 1.2444464 2.3218632 3.26046 -0.5976263 -1.822721 0.5256649 -2.7318978 -2.4249704 -3.4920301 -1.1844714 1.8673778 -0.4731736 0.123471364 2.043114 2.7255554 -1.0834705 1.6373397 3.0561771 1.2100233 -2.286471 -0.32376572 -3.7457922 -3.770431 -2.7575307 -1.9817007 -0.57559025 1.577823 0.4308661 -3.4722462 0.690721 -0.2716784 2.057446 -1.2225822 3.0667708 0.06637919 0.79111326 -4.259724 -2.3846953 -2.011914 1.364784 -3.2659726 1.6081774 2.625195 5.3675404 -0.012975246 -1.6146363 0.98378944 3.6704855 -1.1634002 1.0634524 2.410607 -0.537336 0.9769334 -2.9209182 -3.0359714 -2.0119584 -0.14855634 -0.78950256 -0.9420286 0.18412888 -0.16424012 -0.9986893 -2.3409917 -1.3351209 -0.2949581 -0.9990988 -3.43307 -0.5821834 3.3503397 -2.2828147 3.4360955 -0.87614155 -0.8266585 2.5213468 -0.375793 -1.5256383 -2.2192903 -2.2376883 5.320499 -2.4023976 4.285405 2.1672287 4.215155 3.886575 2.6241858 -1.7903457 -5.833761 0.21859288 3.6541505 -1.3835597 7.4482317 1.9544759 1.2955868 2.2416189 4.3511615 0.9681835 -5.4966445 3.8259504 7.030619 1.2780384 -0.49357486 -3.319376 5.6364665 6.4854856 1.1193571 -2.6294832 0.5747404 4.683693 3.8311362 -3.484003 -1.432123 3.6012003 -7.197343 0.55969673 3.833489 1.1927269 -7.713347 -0.45403 -0.72513807 -2.2368593 5.1446486 1.4681035 2.4442801 -4.6569357 -0.70965904 0.2724295 -3.651754 -1.9136006 2.3740387 -6.2536745 6.117746 1.7526841 -0.23499879 -1.2829024 -2.460158 -2.3672278 5.197656 -2.8038146 2.7168226 -1.5596418 -0.49298033 -1.046772 0.9821827 -0.39763182 2.888959 -2.4787824 0.34352905 -2.1330664 5.2007427 -2.3532567 -2.7511723 1.2394557 -0.77123034 -1.5095446 8.760552 0.4583754 -1.6973318 -1.5302833 -3.6639292 -0.6209768 -1.0827065 -2.6318967 -0.37671667 -2.2620342 2.4963832 -4.4653487 1.9919332 2.4560127 -0.8480859 2.6323934 2.1243317 -1.0998217 5.2500434 3.7687893 0.43046537 4.8931036 3.3910685 4.166652 3.95231 4.170863 0.70508015 3.6184573 -0.87834275 -0.07466463 1.082149 -8.228179 -3.6998494 -0.3744583 -4.18629 -0.27837795 2.170925 -4.7925625 1.1901257 -3.4070077 -2.7231576 3.3260658 -1.1833036 -1.825876 0.2932803 2.0721755 1.5897048 -1.0082268 2.6467395 -0.13596737 1.8702242 -3.111293 -3.6616871 0.39813295 1.0429543 -1.9613931 2.0734339 0.5519775 -0.19856064 -0.8392409 4.110034 0.9699562 1.9456277 0.7276946 -2.4477084 2.8399186 1.4093418 -6.3206615 1.1791838 -3.4779582 -1.9633546 -2.8300738 -2.4667757 2.5802078 -2.6752708 0.53730255 -0.8651314 2.7603915 0.6831427 0.9767029 -0.21765468 1.4276357 2.2050953 3.867079 5.828343 -3.7913496 2.967869 0.79875124 -1.5344276 -1.1625673 -0.61109865 -2.6236565 -0.4340996 1.157457 1.0481346 -4.195344 0.97282815 -1.2730397 0.33599082 -4.674943 3.2699149 0.029164746 1.0191745 -2.0375674 0.12638015 -2.0196948 1.0879307 1.8240266 0.4896174 1.5427616	Purine-6-caboxamide is an aromatic amide that is purine bearing a carboxamido substituent at position 6. It is a member of purines, an aromatic amide and a monocarboxylic acid amide.
118796885	13.938138 14.116889 -1.6769907 -10.237833 -6.6738667 -9.23626 -11.991229 4.594973 -12.322936 11.6368265 21.10377 -7.9203157 10.33728 10.588621 5.292753 -7.4609404 16.735931 4.113299 -19.19973 10.790303 -5.10113 -11.410245 -8.594642 -7.0651765 -8.990988 -0.858552 11.19875 20.561497 -5.247324 -10.568475 -1.9237546 -1.3836517 -2.40416 9.206103 19.55948 7.690647 3.8579469 2.7077465 4.7236257 1.0116446 -1.2108127 -0.55585337 8.659565 -3.428081 -1.3710914 3.6215405 3.3922822 -5.5425487 -7.66351 -0.44057003 13.0976715 4.9013543 1.3470345 5.075468 -5.1834474 4.6759305 -6.344089 4.4338737 1.0420866 -4.7777557 6.912839 -1.9765266 -6.3303723 7.157218 -0.8163819 4.42086 5.4127035 6.076899 5.578202 -9.154704 9.145848 1.3032756 -8.406556 -2.0800834 -0.7846387 -3.4012263 -9.25147 15.606627 8.519183 14.492404 -7.8442106 -3.5312915 -1.8142129 17.633896 5.436105 -8.034191 -9.018461 -9.457704 18.942518 -8.120257 5.6174865 -1.1623529 1.5676202 4.026524 -4.961483 6.993144 -3.521621 -3.57577 -10.83488 2.5237353 4.4900594 -10.6715555 -12.894044 -3.3784428 4.7256417 6.2206264 -6.649019 -6.3997664 -1.0952623 6.760148 -8.611389 -2.6989298 -6.803314 -5.621451 5.565737 -3.7423298 -6.926977 6.22543 6.164756 14.267073 7.95992 -4.9718785 4.957691 -0.50173014 14.473296 -18.935184 14.724275 8.745251 -4.95595 11.056142 8.086521 -1.417599 -15.261626 7.295367 14.295823 -2.6751342 3.0325742 -1.2090743 11.827365 13.595602 1.6212417 -0.89476556 3.369841 8.224363 6.090731 -14.09099 -12.420053 10.01987 -4.250456 -5.7442703 -3.589061 -3.5193415 -10.554444 5.296417 3.7046256 -8.522434 -1.465236 5.509266 7.9067116 -5.9964657 -9.824576 8.378858 -4.036857 -5.53778 5.899674 -5.70418 10.353834 13.952972 -5.435367 -5.1250563 -8.307897 10.960008 2.0295699 1.4753501 -3.4745536 2.5522065 5.706462 2.2484653 -5.4859877 4.261946 7.9298453 0.4154563 -14.785471 -1.2598861 4.112478 1.0458958 -11.379017 1.8790408 -6.194799 3.3810194 9.41577 9.803342 9.807442 -7.469099 2.896184 7.4709096 17.049353 -2.7569797 7.0588074 4.472457 8.135546 -3.5097442 2.4363189 3.0227098 1.2277094 0.8663771 4.6703386 -8.184854 6.7400355 0.8708044 -0.4964208 8.221755 7.5549374 -5.1007676 13.118747 -5.248925 0.52813774 -9.931681 -0.22187491 2.3394551 6.0525007 4.7243586 -8.090934 -0.8030148 -6.5688033 3.469333 -1.1996182 -3.7676291 -0.2509378 3.4527175 0.18957987 4.495033 7.993177 -4.481311 -0.3085187 -1.6250371 -3.0808482 -6.5051723 -3.9968903 -17.584272 -7.7873373 -6.7585087 -7.6131763 -4.354159 -7.112178 5.5076847 -1.2995464 3.1480632 -6.3965397 4.313625 7.2626157 7.1972795 5.504589 1.5612702 -3.2004924 -2.775243 12.516106 -1.3853127 -3.2063205 -9.251649 -2.410764 -7.2173443 -8.614395 -0.3872444 -9.789769 1.2440248 12.130933 0.24542591 8.904573 2.0834284 -1.1591823 -3.682046 -1.5090513 10.78266 1.426885 0.8787178 0.29239193 9.556105 2.4170682 -7.184395 -20.118668 2.625448 -8.885992 7.3752527 5.3954616 -0.9308638 -3.1113048 0.2206743 11.074724 9.205129 3.6490393 1.2322327 5.8003807 2.6568928 -1.2327764 -4.7681155 4.099657 1.3254603 2.2053702 8.473487	4-hydroxyprotoasukamycin is a tertiary alcohol that is protoasukamycin in which the 2,4-disubstituted phenol moiety has been oxidised to give the corresponding 2,4-disubstituted 4-hydroxycyclohexa-2,5-dienone. It is a precursor in the biosynthesis of asukamycin. It has a role as a bacterial metabolite. It is an enamide, a polyketide, a tertiary alcohol, an enol, an enone, a cyclic ketone and a secondary carboxamide. It derives from a protoasukamycin.
25246037	4.519578 9.584489 0.4513787 0.41483742 1.5767894 -11.818772 -0.49832988 8.19313 7.1204247 2.8765783 6.024433 -5.215135 -2.5896225 8.975626 0.5745636 -3.5849555 2.1625443 1.1756518 -14.187229 7.124622 -8.207356 -8.121652 -8.76543 -3.336773 -7.282833 0.25914165 -1.3724846 6.586873 -3.0863917 -6.4395103 -2.290045 -1.5052549 2.5720413 4.647336 9.564746 2.5592816 2.6767697 5.417965 -2.5698643 -1.9268736 -5.4725065 3.6587882 0.55666465 -3.7167404 -5.8284383 1.8774294 4.423458 0.028578341 -1.0421263 0.067453876 10.809125 -3.8445086 5.1123 4.115512 6.3558674 -4.2074175 -2.5604515 -4.0264387 -7.3535743 -2.314147 2.756796 -1.5354629 1.9396869 5.0149827 -1.3591006 0.83537996 1.8559558 2.5580754 4.4293 -3.1831067 1.7248343 3.9257975 -7.2944636 2.8169563 -0.621429 -1.3829883 -9.951308 5.9479647 3.0410304 2.7878687 -2.2119224 -8.069064 0.6695176 0.41975537 -2.6144738 -1.6197805 8.828936 4.1295185 6.4699707 -4.037061 -1.5172576 -0.9844579 2.3696198 0.24703328 -5.937273 1.7195096 7.4128394 -1.9839004 2.0547626 -1.5521888 2.744058 2.5359385 -8.683078 -2.0687099 2.0417562 -1.1796703 1.8477793 -4.2644787 2.4016144 8.719326 -7.277227 -3.846806 -0.7499158 -0.26714075 10.968066 -0.17593105 -0.32298273 -3.2679584 7.637235 3.5973182 8.923348 -1.7790486 -14.857538 -1.8203454 6.408223 -10.754496 11.880503 7.5399804 0.7911289 8.485492 3.9311552 1.7244761 -10.332781 7.8883348 13.772424 2.2363088 9.27401 0.5472595 8.188634 9.0575485 2.0895429 -1.9143175 0.5792743 5.3887377 13.474769 -4.029395 -0.8880962 13.225985 -6.783168 1.0481452 7.8278093 2.9151416 -13.7708845 -3.5847378 0.06634948 3.5720067 9.864781 7.8426027 7.1141176 -3.9831514 -5.7255254 1.0564789 -12.6245985 -2.7062166 2.0773075 -7.4562573 14.065949 3.7783027 -9.980247 -2.3263555 4.8208756 4.5324736 6.4612184 -4.5402684 -0.6966162 -3.389193 10.12988 4.1773496 6.543729 3.1199737 -2.3538783 1.758854 -4.634787 -1.7516766 2.6625412 -3.6320987 0.19097102 -2.5166543 1.4601055 -2.8786447 6.3703904 5.5452986 2.153352 -0.25053465 -5.095479 3.9845593 3.183932 -2.9494708 -5.2317295 0.31640935 -4.952303 -5.5634103 5.28672 7.8963027 6.0055413 4.4240284 1.0238777 -2.8883944 5.705755 6.751059 2.4027755 -0.056468457 -3.134487 2.786752 -2.0871086 2.6269531 1.0428576 2.707539 4.1820793 -2.072106 -3.214027 -7.9049807 -3.877795 1.7398443 -4.968484 -7.4425974 -2.9291725 -2.7456064 0.49750268 -3.9117258 0.21902126 5.3962564 1.7413538 1.8453234 -2.681788 -2.0586238 7.8491354 -2.478928 -1.9651394 -3.5882301 2.752641 -4.3863907 -3.6361165 -2.6704593 5.9804463 -0.94743294 2.387386 -0.82070166 -0.063192904 -1.1498873 5.494317 3.3781734 1.752447 0.18534204 0.41076568 5.6389875 -0.04254113 -9.380613 -3.3561823 -0.52783996 -1.4031628 -1.1639024 -1.8020881 0.0727686 0.31938484 -3.8863823 -0.10908739 -0.07546806 2.1674647 -0.9838371 1.9999925 3.096958 4.855321 -2.9001968 10.477806 4.9725156 3.4399643 -7.6639543 -0.23102048 2.4600134 2.548876 -7.4449167 -5.873603 0.6505233 4.375063 -7.674475 -1.6184987 -5.190153 3.8401766 -0.044693053 2.4539924 -1.6498806 9.607169 -4.2705526 1.9049765 -5.121495 -4.3190603 1.3635608 2.4068792 5.1314273	DUDP(3-) is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyuridine 5'-diphosphate (dUDP). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dUDP.
7570	-0.3940607 4.562064 -5.726585 -1.6598989 1.8940272 -3.678224 -9.890834 1.9781748 -7.287263 6.234307 5.7350364 -8.562736 4.394193 4.9953012 2.7468383 -2.3865569 3.4140625 1.7040395 -9.979167 2.4170337 -2.2332497 1.3966477 -1.0602584 -5.975686 0.7105248 -1.5796562 -1.707357 5.921389 -6.2256207 -7.139845 -2.7120352 0.94497526 1.377785 3.1633022 -1.5316157 2.4563634 0.37406066 2.350502 1.8246471 0.1336999 -2.479876 1.9545083 1.649481 -1.746638 -3.9811435 -4.0846934 7.5197062 -5.039127 -5.285509 0.86036265 6.7305727 1.61453 2.2985876 4.248223 -1.1501029 -1.5436814 -4.987977 -4.334265 -3.6965566 0.14962023 1.1605428 -1.1932132 -1.3125005 2.2902918 -0.90143985 3.7695782 -0.22757886 -0.7567825 -1.4136838 4.30415 1.9161419 0.23895535 -2.8167067 2.7041924 -3.126679 -1.8902602 -3.2876275 2.0578058 7.399319 8.497107 2.818417 -5.1579194 -0.44805738 5.264066 -4.8697624 -1.4981896 3.2215474 -0.08749646 7.0881953 -1.6595334 -0.05761729 -5.26237 -3.3214512 1.1264249 1.1022736 0.8086836 2.9952114 -3.7297695 -5.6995244 2.270949 -2.9070675 -0.16899966 -5.9520855 -1.4331164 4.4943905 1.6562114 2.7833807 -5.4881783 0.81769013 4.046734 -6.6064024 -0.068605214 -4.8384814 -3.3698902 4.4063954 -2.034539 4.238135 0.030477732 -0.3904985 5.0384912 1.140033 -3.8677998 -4.1912003 -3.4528792 8.4090805 -3.1476376 3.713813 7.171829 3.5947254 3.8181734 4.888785 -1.3596835 -3.2718592 1.4672811 0.87963414 -1.9720135 -2.2309322 -6.5482087 0.67542976 2.0649505 -1.7653617 -0.49590006 4.3062205 1.495677 9.635989 -4.467843 -3.5336928 3.1524823 -7.904121 0.014002144 7.8579526 -6.48332 -5.12891 -0.29610088 0.09780286 -0.40261042 0.6744835 2.5146227 0.40421388 -2.275434 -0.2176364 -0.80631924 -4.429192 -0.25721782 6.540883 -2.1303427 8.476084 2.6380017 -2.2746656 -5.618627 -0.2424067 -0.53742146 6.269747 -1.9171989 3.911625 -3.0416467 7.136383 -1.6704279 -8.1673155 -1.5577487 6.821607 1.5984098 -2.509089 -3.175724 3.761184 3.4304066 -6.3736806 1.6830357 -0.32063028 0.035797007 10.427791 -1.724058 -0.41059244 -2.7144113 -6.1914277 -0.6727211 1.7313007 1.62868 1.7354933 -3.080302 -1.5744677 -11.350693 0.9171582 1.7715819 2.6180959 0.8835492 0.56243956 -2.2282164 8.445921 2.4821758 -4.513612 9.733683 4.1571074 1.4544492 5.0458174 3.23341 -3.5024664 4.4008155 0.62517256 -3.3559031 1.1325725 -10.701662 -5.282382 -3.6915112 -7.019992 2.6187966 8.262217 -5.416749 0.059799735 -1.5973792 0.41323778 9.04694 0.38055485 -1.7325846 -2.8185482 3.5685725 -3.455131 0.088312626 2.0514092 -1.4100668 2.6059403 -7.170368 -1.0565343 0.73793626 -3.4458807 -3.9273646 6.338244 -1.0494471 -3.024443 5.89528 0.20123602 5.4276886 4.291763 -0.07242572 -4.3657227 2.014874 3.4499173 -4.9112005 0.46211857 -7.021502 1.3874102 -2.5237577 -6.2212386 1.2759906 -6.051546 -2.3120239 -2.021746 3.2132409 0.6915761 3.5423088 -0.0220462 -0.99934363 0.24066111 10.2016735 9.171564 -6.26362 3.2494307 9.055643 2.6067045 0.78579557 -7.5607333 -10.903267 -5.849138 5.025753 6.0692263 -2.0667634 5.329418 -0.9008703 3.719679 0.8006891 2.3167095 1.3434002 7.548225 -0.57099277 2.8770912 -2.6449084 2.2917852 3.5859854 1.7318462 3.7707558	Diphenylmethane-4,4'-diisocyanate is a diisocyanate consisting of diphenylmethane with two isocyanate groups at the 4- and 4'-positions. It has a role as a hapten and an allergen. It derives from a hydride of a diphenylmethane.
132887	-1.24492 7.167754 1.4754596 -9.932024 1.4369004 -10.81956 -3.5669703 2.8238103 -9.56298 2.8366013 8.370573 -10.578912 1.4141666 0.6560775 0.7312506 -4.1746016 -1.3333834 -2.0509765 -11.140054 6.5090394 -11.734796 -5.4970326 -5.513325 -11.137219 -4.225214 5.3317738 4.262205 8.629311 -4.361341 -8.759491 -0.73476315 -4.5715656 -0.46633807 8.299179 4.879488 6.209646 -1.6632478 6.2949467 -1.1911204 9.5707655 -3.8074238 -3.005814 -1.4231416 -1.8724294 -10.43551 -3.181134 3.6860714 1.4707533 -2.9595735 9.027435 8.271914 3.6606355 0.77922666 4.8343606 5.2779503 -1.7981374 5.3614154 1.8238411 -3.1244366 -3.63487 -2.4894583 -5.8501725 9.086993 9.199374 -4.844734 4.4893227 3.2211387 2.1185963 -1.2006612 1.346523 -0.13675345 8.468417 -10.090667 0.6057983 -4.5220385 0.042462647 -5.547807 1.1422884 1.0336912 8.739466 -7.5456324 -1.4477293 -2.2923257 7.6128993 3.4427085 -5.965732 1.528339 3.0672789 9.238043 0.7131699 -2.4491231 -1.7725786 -1.5167832 4.990329 -0.83646005 3.649323 -1.6835396 0.3990838 -5.380493 4.8280754 3.1524303 2.5691485 -4.012405 -3.658215 0.2824098 -3.6820767 -2.2010415 0.31448412 -0.4523325 7.8474774 -5.2772307 -8.770924 -10.292253 0.513136 2.430889 -5.4469557 4.965704 6.0753975 2.245028 8.165515 2.8284047 1.2789022 -6.5356536 0.5486673 6.0445204 -10.332744 11.516248 11.567192 -1.3889606 1.5625077 13.333951 -0.044419315 -8.598794 8.802888 5.899852 -2.4141054 -6.540446 -2.923217 12.920142 -0.08491404 -4.3183928 -3.2177305 2.848509 8.856464 13.679695 -13.994676 -1.9978191 6.4476776 -10.26921 2.2854905 4.675244 -2.3303323 -10.284683 5.7997794 -2.2596152 -0.8195915 5.7806897 5.224394 7.3734956 -7.051409 -8.335213 -0.42795032 -5.660434 -10.065148 5.335469 -5.301113 12.440526 6.3158035 -3.317476 -0.8549689 -4.29712 4.6883206 3.467745 0.10780707 -0.16426961 -6.3674207 15.659509 8.909557 -15.592903 -15.893166 10.31011 -2.7942963 -5.067366 3.670208 9.805972 5.51443 -4.5533338 1.107537 3.89968 6.9246387 9.8708315 6.5216513 0.49048397 -7.7957854 -4.560221 0.54340434 2.6010945 3.9610958 3.89451 -2.8717356 -4.1054397 -7.0429063 3.8833947 5.977973 -1.3854605 -3.830974 3.511628 1.5043617 5.8751025 3.5253766 0.15142208 2.9519503 1.0249131 -0.24213243 4.3626738 5.8907447 -8.879072 2.6922626 4.5603147 -1.1250634 1.4463302 -0.39843857 -6.316461 2.3518863 -16.077581 1.2788265 -0.9560566 1.5776055 -6.5670815 5.9318466 -0.12965886 7.2647357 -7.90774 -5.0160847 3.473447 1.2030131 4.6438317 0.13728787 -0.37546074 1.2652878 4.110032 1.3618921 1.4817065 -3.7042947 3.317782 -3.8809328 -0.74975693 -4.2540026 -7.1050715 4.927649 7.001911 7.2902646 2.0311382 4.2962403 -5.8643436 -0.5061333 8.641004 -7.161176 2.04669 -0.93463707 1.6252035 -5.7817698 -4.5827703 -1.0647967 1.4562023 2.4335403 6.691977 3.7019918 8.708482 -1.8657362 -2.1152043 -2.4940042 3.4207041 6.0972977 13.3241625 -3.2097137 1.1821574 1.9790298 -1.9031508 -2.8724632 -7.2152324 -4.690484 -4.999504 6.456577 11.435812 -0.048198856 2.3338616 2.5000434 6.903234 -2.117068 12.659717 -0.62932134 7.8233294 -7.393978 -2.7953215 -9.671666 -1.3375747 2.2800007 4.736835 3.950617	B 581 is a dipeptide obtained from the tetrapeptide Cys-Val-Phe-Met by reduction of the amide carbonyl groups of the Cys and Val residues. It has a role as a peptidomimetic and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor.
70788972	8.813882 17.638807 -5.5144343 -10.220658 -1.4163843 -20.431301 -19.44922 9.866679 -3.642909 20.14474 28.332878 -24.63081 -1.4885594 23.25082 12.856772 -9.429992 24.030962 1.4085151 -34.21285 15.984481 -17.205969 -24.697254 -15.99365 -14.549166 -13.627596 4.9754376 5.659339 33.80933 -13.850903 -23.099775 -3.2580082 -3.0918453 -3.668138 20.324686 18.77677 13.027869 -1.2610725 19.925894 -8.867939 1.9881885 -12.486598 1.0547453 24.864 -5.0601754 -12.089821 -1.2767986 12.57701 -7.2521515 -6.092761 12.629464 18.05213 -2.209277 17.86469 6.9425864 -0.7890166 11.052034 -9.39992 7.2880054 -5.978277 -7.9946604 14.311213 -11.3984375 -6.5448084 21.933931 -9.211383 -3.4766443 7.538718 8.536464 2.2890208 -3.9448688 0.028421331 -2.8663568 -12.444695 2.9164708 2.5648236 -11.499812 -11.488062 28.881302 20.031656 21.92344 -2.5594945 -9.259482 -1.2974393 23.238127 2.5145867 -12.058949 -0.054721627 -4.9186625 34.71697 -13.886967 7.4049788 -3.3074422 -4.2988853 4.709674 -3.7530317 12.412226 4.7352805 -0.8762572 -14.544655 4.423039 -3.9979167 -15.017313 -23.649822 3.421145 10.153865 12.462173 -11.116475 -17.220037 -3.4667284 22.972475 -28.268034 5.7464237 -1.2336144 -10.778915 18.8484 -9.45273 -3.1293633 5.033118 6.731803 30.878757 16.08267 1.815687 -13.266504 -6.3195815 24.064447 -32.335533 28.711319 13.13034 -4.253211 23.638517 16.164263 -3.4407334 -20.514557 11.54259 25.266426 5.0264196 10.76904 0.2699341 24.039776 20.835434 -13.981145 1.0203065 5.073341 8.623348 21.888313 -20.139833 -22.0178 20.721933 -15.428718 -2.6758611 9.031836 -13.320544 -16.832573 2.963157 1.9194952 -3.7743134 13.89079 11.987465 20.597433 -10.487613 -15.984723 4.3008313 -21.513184 -7.767749 -2.580908 -6.96351 31.577084 13.829113 -20.492947 -6.930768 5.350221 13.080151 9.659021 2.0805707 -3.5714078 -2.9359558 14.5929165 18.991486 -15.105812 1.5098912 3.4188602 12.6584015 -23.645071 -3.6295667 13.359758 6.8292704 -15.574484 8.19398 2.6333008 6.830283 25.27004 16.635435 7.6371913 -7.597801 3.3271337 0.46949565 18.0331 1.1514965 5.4684343 5.300023 4.8309937 -14.248948 11.459061 17.34946 7.0342584 8.291674 7.552814 -6.0542154 12.016832 15.220234 -3.282792 9.416923 -0.99750125 -11.385307 12.552987 2.4471045 -2.6603875 -7.8250246 -4.7187376 -2.048546 8.779813 -11.955333 -19.041868 -1.4551287 -12.1802 -12.52214 -0.83145165 0.998183 6.988948 7.6099534 3.920558 15.090362 7.2157254 -8.019799 0.23342392 4.435503 9.184586 1.4961643 -8.69692 -18.484032 -6.7608805 -11.888756 -13.936189 3.6299129 -10.180566 -2.2625792 10.21914 4.569682 -13.94581 -2.0999908 13.5888815 13.290818 5.9035387 0.6913226 -9.735734 3.7511272 15.827399 -9.573046 -3.8806372 -12.538239 -3.1763191 -10.753933 -12.101165 4.3171034 -11.577622 -9.175252 7.471449 0.56323403 13.789259 1.231523 0.39086998 -8.237341 -2.6863585 26.892054 27.092125 -0.7585533 -3.563262 5.238543 1.6775795 -14.476515 -30.945658 -9.105996 -6.9518094 11.891955 16.909489 -12.787021 -8.643389 -0.5670608 27.931433 9.725487 17.841051 -4.090993 33.340504 1.1556379 -0.4395868 -23.424728 6.9690495 0.18765184 13.651195 16.297531	Dig-Cy5 is a cyanine conjugate in which digitoxigenin is connected to Cy5 via a 6-[(2-acetamidoethyl)amino]-6-oxohexyl linker. It has a role as an epitope. It is a cyanine conjugate and a monocarboxylic acid amide. It derives from a digoxigenin and a Cy5 dye.
597195	-0.6431128 4.0728564 -1.6535956 -2.2062411 1.6569142 -1.7462205 -4.144142 3.8118818 -0.87092924 3.184045 4.0741796 -4.122303 1.2549816 5.2950377 1.9717126 -2.298207 1.7030654 -0.54337233 -7.9795747 1.6005859 -2.9279149 -2.3816936 -2.8465035 -2.1469305 -2.4801764 0.10399297 0.13426194 3.692137 -0.7867078 -3.2565742 1.4674158 0.49451566 1.7783124 3.4800284 3.9114757 3.6730049 1.2394961 2.450535 1.4420182 -1.2374259 -1.0052329 -0.02738434 -0.70038944 -1.6621826 -3.4765625 -0.33299795 3.3537395 -0.8070742 0.68086374 2.4065745 2.8290603 -0.9304001 2.671016 1.8420552 1.0610766 -0.7324965 -0.23766702 -2.2503562 -2.7329488 -2.170706 -0.15253079 -0.11327255 2.0593247 0.98038 -2.7324603 0.82931983 -0.30494532 2.0310187 -0.45641124 0.82170975 0.35267562 0.9090833 -4.309979 -1.4439605 -1.7606297 1.9105492 -3.1556816 2.459798 3.2892354 4.0509963 -1.011318 -1.8415887 1.6760833 2.147622 -0.7803134 0.48210907 0.66273737 -0.3489769 2.5359185 -2.3738286 -3.1707983 -0.6368067 0.9956966 0.098700956 -0.6843457 -0.15491416 0.734187 -0.01360061 -1.2662739 -0.26337123 0.3807112 -1.8656617 -2.8556843 -0.51142186 1.2386751 -0.77294064 1.9901807 -1.2832927 1.5350587 0.88643575 -3.4863133 -1.2379464 -3.4242542 -3.0668726 3.3141794 -1.93276 2.9201794 2.1209755 2.0602076 3.8078792 3.3606224 -0.9842415 -3.6374454 -0.50991935 3.8268776 -3.7613797 7.2397747 0.88347185 -0.86526436 2.8767002 3.5504222 1.2398729 -4.703226 3.167256 4.6685123 0.4645583 -0.15132296 -1.9797823 5.357799 5.253273 0.2676047 -1.8796941 -0.712348 3.8687673 3.4001904 -3.9468312 -1.8491073 4.0979233 -7.152099 -0.21923468 4.1766086 -0.47604355 -7.1349587 0.14530356 -1.4393961 -0.6615445 3.9713075 1.3351624 2.5911036 -4.615298 -1.6682066 -0.2150953 -3.9823146 -2.1834598 3.2647705 -3.2631714 4.656019 3.3249092 -0.28875294 -1.0735083 -0.50620025 -0.8386456 4.410691 -1.7080389 1.3920844 -1.6448194 2.1767807 0.12278984 0.61548954 -0.91745234 1.6906792 -1.5822105 0.63341457 -1.8976343 3.9633067 -0.9911275 -2.1925619 0.5689261 0.27112192 -1.1097834 6.1362634 0.6446158 -0.7697516 -0.6906732 -2.0729978 -0.723247 -2.0548005 -2.387393 0.60423553 -1.1714971 0.89468443 -3.7543712 2.134478 2.6755316 -0.4994366 1.9787095 0.50692266 -1.4393407 5.3068047 1.7502086 -0.72941405 4.45673 2.9780123 2.9710727 1.1392648 1.9678227 0.90312904 3.4799745 -0.5799246 -1.7683206 0.13400595 -5.4293184 -3.9996483 0.8210462 -3.8181553 -0.5685049 2.4296188 -3.530393 0.23795621 -2.299559 -1.9249002 3.4841938 -0.9231482 -2.049408 -0.12593038 1.3276372 1.1972777 -1.5191362 1.8937095 0.2746606 1.124657 -2.833285 -1.2838604 -0.8828328 1.0505767 -0.060811996 1.3690162 0.2605055 -0.34306148 1.1601624 1.5867465 1.812567 3.060921 0.69283533 -1.158645 0.583779 2.5491602 -4.482588 0.27916437 -3.058574 -0.83383894 -2.3408914 -3.157882 1.3488027 -2.1523452 0.25163722 0.4117814 2.0265822 0.22978042 2.3165662 -0.3546644 1.5284898 2.1780808 1.7377237 4.0928607 -3.3396406 3.3889585 0.78343445 0.45990235 0.22916889 -1.9412935 -2.0459518 -1.1095415 2.6933913 2.4416363 -2.8194914 1.4676052 -0.08067596 0.97296244 -1.777315 1.6346881 -0.5736346 1.916611 -1.6983912 -0.5394345 -2.7411437 0.092020676 2.688342 -1.4911525 0.32506296	4-amino-5-formamidomethyl-2-methylpyrimidine is a member of the class of aminopyrimidine with the amino group at position 4 with additional methyl and formamidomethyl substituents at positions 2 and 5 respectively. It has a role as a bacterial xenobiotic metabolite. It is an aminopyrimidine and a member of formamides.
440591	-2.9195309 1.7859389 -1.6989403 -1.9125473 0.3670642 -6.8794107 -5.105721 0.7203468 -0.9687506 1.7240542 7.2194133 -9.022522 0.9859532 13.18084 6.3948536 1.5058591 5.9943933 1.6854298 -8.690206 5.639804 -4.3739533 -2.623737 -0.99066496 -7.233303 1.376469 0.5415019 -1.0952281 11.204039 -3.205786 -1.2754133 1.3911788 -2.5365806 4.2486773 4.3018675 0.82754374 2.086349 1.518272 1.4130471 -0.63100564 -1.8697858 -2.6619513 0.9629098 0.85980946 -6.3680835 1.9177182 -5.035187 7.774876 -4.6651645 3.5696938 6.3530016 4.449509 -2.2614126 2.7383084 2.7739286 -2.4901266 2.34664 -6.2201653 -1.5898266 -3.2612953 -1.7926006 -3.8349304 -2.070314 -3.637961 4.1631064 0.90020007 -3.8336532 0.1620448 1.2639811 -0.6297361 4.020006 1.9140846 0.16858245 -0.5883588 0.21176448 -0.84552634 -4.6737666 -6.3668857 10.613093 8.372056 6.9319797 1.5131172 -4.1274633 -1.120336 1.5104647 1.6732785 -2.6744797 0.097011775 -4.46471 12.185094 -5.1013503 -1.0072639 -5.4317555 -0.6043788 -0.56505066 1.1743746 3.7782888 -0.12133411 1.7292393 -4.4831624 0.09633085 0.95515156 -8.128403 -8.30187 -1.5849845 5.315082 2.5027792 -0.44543785 -6.0052953 0.93867564 2.1928296 -3.649141 -2.8965774 -3.3994775 -1.7913227 9.404938 -5.145182 2.0652277 -0.50077504 3.206111 5.8857493 3.0093136 0.9250768 -5.1536746 0.26086792 9.144622 -8.899544 6.5669975 6.2153163 -3.5784514 3.7105753 2.5408473 0.57759213 -9.845852 0.73659045 9.79113 6.312332 -0.463525 -1.6172924 4.796371 6.6760116 -5.538051 -0.98677886 -0.47746718 3.7970853 8.117569 -6.19388 -3.2327092 1.2285506 -6.399046 3.1951022 6.637848 -3.7114139 -13.613959 2.2611613 -3.6430287 2.694433 6.358866 1.6115353 1.4457605 -6.6565256 -4.3997803 0.35346007 -5.0281944 -3.3011732 5.3585925 -4.1890774 10.365957 4.797143 -2.2727149 -4.8329525 -0.492294 2.3340812 6.371174 -1.678192 1.3730878 -2.6369057 1.979311 3.962868 -6.3730645 3.2855296 5.3554587 -1.433137 -7.4068756 -3.8029058 6.1390715 -4.597726 -4.466013 3.8855247 -1.7221364 3.5516887 5.3692136 -1.9441522 2.361705 -0.6531166 -6.0340753 1.1276336 2.695313 -2.4696798 0.21684909 0.19706476 4.795575 -6.8567843 3.7591107 1.7644845 0.22953464 0.5036555 -0.6534923 -2.144135 2.4593709 2.9881778 -1.3162395 4.400199 0.5151432 -0.8316203 4.109785 1.131904 -0.85392374 2.4102287 -1.9204707 -2.584827 6.0254006 -9.396922 -5.219229 -1.6392028 -6.7569227 -2.9953265 5.169025 -2.7561252 -0.5403 -4.705347 4.0215073 6.9162927 2.066856 -2.2421772 -2.2737432 1.1722883 -1.4618269 1.505267 -0.6326234 -1.7878155 -0.0021167994 -6.4442058 -4.641148 0.66863775 0.43882635 -2.1068292 2.494402 0.31686193 -2.2981076 1.2665778 2.554478 7.7800307 4.154592 0.7811831 -4.5341983 -0.044841424 2.4556553 -7.1013274 1.1090811 -4.9637666 -1.7338436 -4.7252746 -6.317104 2.221925 -8.980447 -1.0041119 -1.2420008 1.4194366 2.0094576 5.465098 2.4964786 -5.0682983 -1.0318199 11.347402 9.140936 -5.05021 3.2442124 5.0121055 -0.99472696 -2.5365958 -11.406906 -6.050356 -7.9614406 5.337464 6.834102 -6.2331805 2.9024813 -0.32398507 7.061366 0.8431419 0.1605004 -0.37916893 8.967723 -1.8610489 1.411281 -5.28327 2.0615282 -3.175272 2.0796576 4.7708635	(S)-3'-hydroxy-N-methylcoclaurine is an isoquinoline alkaloid having a tetrahydroisoquinoline core with 3,4-dihydroxybenzyl, methoxy and hydroxy groups at the 1-, 6- and 7-positions respectively; major species at pH 7.3. It has a role as a mouse metabolite. It is an isoquinoline alkaloid and a member of isoquinolines. It derives from a coclaurine. It is a conjugate base of a (S)-3'-hydroxy-N-methylcoclaurinium(1+).
3039	-0.022548258 3.0958323 -0.30462638 -0.5409342 -1.2929277 -2.0323777 -2.072965 -2.5921555 -0.43762013 0.39965442 5.9567633 -1.9436797 2.4107158 2.9771633 0.93614024 -0.19936714 2.9582338 -1.0744005 -6.851522 4.5223975 -1.1009351 -1.5507789 -0.29345584 -2.3171837 -4.7363577 -1.1233163 -1.5328741 5.7993712 0.35603294 -1.9496627 -1.5745972 -0.38013786 1.6148982 4.336009 3.439838 1.939755 -0.0806309 2.092313 2.9225621 -0.85719466 -1.4432799 1.2596687 -1.5701997 -3.75241 -0.67366105 -2.1863487 1.8532524 -4.577186 -1.4656488 -1.0412632 5.209383 -1.6860183 1.9221597 1.9323236 3.3524706 2.6410959 -2.1011016 -1.1674465 -3.203226 -2.052134 0.10810821 -1.6260505 -0.22689709 6.0972195 -0.6861801 0.99790263 1.1976379 0.2875768 2.4500272 0.8861317 0.19834276 4.2053823 -3.7638829 1.035373 -1.8038945 0.9522224 -4.1336303 2.5406573 1.5717902 3.2481985 -1.1606454 -1.6134559 -0.76977086 0.8100934 -0.1409348 -2.600163 -0.86486065 0.6967096 5.4211397 -0.34848788 -1.705096 -0.5616436 2.7982085 2.2984755 -2.3981068 0.94807416 2.6749868 -1.2191005 1.1319344 -0.2311062 5.2429843 -0.37901264 -2.5705588 -2.2423565 -1.7439882 1.1618865 1.2778242 -3.1863673 -0.32557684 5.68199 -1.6514969 -2.0855753 -3.5441952 -0.7499871 -0.7022707 1.3865178 -0.98063046 0.9047069 0.60923034 -1.2244929 2.1551182 -2.5120142 -1.8560665 -0.81361383 1.512249 -5.1245637 5.132955 0.69824183 -0.96967006 2.8044963 1.6494324 -2.281206 -4.549432 5.330501 2.6987522 1.7491746 1.1458737 0.20686452 3.787405 1.3258672 0.7082663 1.0866759 -1.6489229 -0.35350937 3.5316112 -6.043466 -1.4945401 3.6010473 -1.1930577 -0.028169379 0.04354611 0.3140611 -2.5110657 0.869566 1.3325825 2.6184978 1.8580083 2.6064951 1.4740506 -2.1463106 -3.7661588 0.45692965 -1.8284732 -0.068590805 0.9540837 -2.592668 7.138518 4.3661933 -5.0591636 0.5362234 1.1736534 2.8159473 2.1925225 0.15105568 1.0864561 -2.6521187 4.4735603 -0.84119457 0.537335 -0.19658607 0.40916923 0.8801928 -1.8095104 -2.2537148 1.6765567 0.4987522 -4.7979174 1.1494462 0.80673486 -0.6140259 2.0004377 2.0186994 2.5856493 -2.249146 0.43640175 0.18706669 3.665208 -3.2065868 0.32416776 0.54504853 -1.76411 0.14470568 2.0601206 2.3847146 1.9213251 -0.11705375 -0.24996184 0.61053294 2.118637 1.7525041 -3.208711 1.0422882 1.2528216 -1.2976375 1.7440114 0.3346877 -2.027065 2.5591726 3.6043103 2.6750612 1.6344697 -1.3302425 -1.2777824 1.5449815 -2.3603857 0.14976794 1.0236442 -2.5091844 1.6351839 -0.5328572 3.5852988 4.8652077 -0.2676554 -1.93878 0.20990928 1.3223593 0.07747357 -1.5838783 -3.161768 0.671199 0.3295297 0.613059 0.7685763 -0.06635101 -1.9219497 -1.6603143 0.9971452 -0.45941415 -1.8588226 -1.1311157 -1.4622304 -0.2097295 2.6288848 -1.5929141 -0.07664428 1.2033037 0.2600315 -1.1555746 1.2309858 -0.27890947 -0.8796004 -0.6078831 -0.91850334 -1.0791843 1.4624538 -1.4655147 0.65439963 1.1570152 0.28036383 -1.4873353 -0.15521285 -1.3304939 4.1297727 1.0907258 3.4725513 -1.595818 0.43476522 0.31074205 0.18772158 -0.05341737 -3.275915 -1.7069184 -5.9829063 1.9865646 0.6918512 1.4265168 1.8282378 -1.5556406 -1.2868849 -1.4738101 2.032 1.5120054 0.27374387 -2.1879113 3.5441074 0.6063591 -0.68383586 4.065201 0.77969694 1.9367206	Dichlorvos is an alkenyl phosphate that is the 2,2-dichloroethenyl ester of dimethyl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anthelminthic drug, an EC 3.1.1.8 (cholinesterase) inhibitor, an antibacterial agent and an antifungal agent. It is an alkenyl phosphate, a dialkyl phosphate, an organophosphate insecticide and an organochlorine acaricide.
133744	-3.2603667 3.2356956 -1.9323413 -6.3650393 -1.0988811 -8.995357 0.0625985 6.6668997 -6.4356775 4.7402115 2.8070319 -8.23738 2.1245944 -2.6434362 1.3519726 -5.508357 3.64352 -0.9187621 -11.707881 6.468966 -7.1584773 -6.0917 -2.5618856 -12.644563 0.74347985 4.3744397 1.5373422 8.246656 -3.2515533 -11.937268 -3.5258725 -2.246199 1.1589537 7.4926133 1.169393 7.7534385 -0.85099584 13.540503 2.4485738 8.77046 -7.5011816 -0.16940007 -1.0268004 -5.35524 -7.0583878 2.283642 4.371315 -2.7997 -4.2546263 6.2669744 7.8361235 1.3661516 3.8662384 8.956376 3.9828827 -0.6104204 2.5722136 -1.9294193 -2.092841 -3.0861688 -0.67718995 -4.221605 4.161428 6.7925773 -4.6067615 4.5965366 4.1419654 -1.1949314 2.0988472 2.1953113 3.330288 3.2365687 -8.041847 3.6968882 -5.4374366 -2.5482197 -2.717427 2.2590313 7.1065574 6.3199277 -3.9258082 -6.803689 -3.1808934 4.3690915 4.4349756 -4.610001 0.44851765 7.339875 6.9048 -1.4098647 -1.5430015 -0.2176629 -0.6644492 3.8806872 -0.62560296 2.2952178 0.6095032 -5.0312576 -2.1469483 0.5428021 1.9147013 -3.0517986 -7.729697 -5.68549 -3.6573856 0.037544027 -2.7914217 -1.921809 -0.7080851 7.867636 -7.099209 -1.1920695 -9.617608 -2.9517026 2.0372257 -2.1883683 3.6175816 8.075061 -1.2964915 9.160162 3.6226616 -0.42676333 -6.2107067 -3.1210434 5.1758127 -9.387103 8.927151 10.795457 -2.5452824 4.096888 11.473884 -2.6548352 -10.985008 7.03031 9.320496 2.5255349 -2.279718 -2.974413 16.714302 1.6205175 -5.647868 -0.48059022 0.26905087 5.532311 11.742549 -14.180993 -3.3606453 6.7649083 -6.0432987 2.8603427 6.8707857 -6.416468 -11.547131 2.344656 -2.486604 0.32270426 10.327476 4.536731 8.343818 -3.727186 -11.384565 -0.6479307 -6.8253984 -5.2942386 3.2970161 -7.5633397 15.8016815 8.664173 -5.676059 2.7975144 1.5904174 1.0890749 9.085522 1.7800843 2.4873285 -3.8979845 15.257719 6.4909015 -12.758782 -4.857153 8.949531 -3.9801044 -9.645822 3.1196973 7.4396334 4.7817526 -9.687004 6.424559 -0.24225393 3.0480964 12.5166445 4.5227294 1.2821991 -2.2110445 -3.9098382 0.5372001 7.402951 5.551377 2.8571544 -2.1358702 -6.971488 -6.8383937 1.8691373 5.957435 -0.17864504 -3.856738 4.4330034 1.7749289 2.1541913 5.9618154 -1.1703962 8.912417 4.965132 -2.1433437 11.319215 -0.6645906 -9.879389 0.34331244 6.1665773 -0.49332502 -0.4242974 0.5808994 -9.394583 6.242472 -12.061024 1.5168704 3.960121 3.9746075 -2.3279526 -1.0231099 4.205014 6.9333644 -6.4051943 -5.08336 0.34511763 4.8000965 2.828622 0.9151041 -4.5201516 0.4557436 3.9458103 -0.7527947 -4.635468 1.4856108 0.8914474 -8.033736 3.5089219 -0.17501296 -8.744466 1.3309119 9.839625 3.0113175 2.5117695 2.3897161 -5.227028 -2.379791 9.604643 -5.228656 1.0681366 -7.0587554 2.738112 -8.490366 0.41526383 1.0466354 -2.9705706 2.6223388 4.0142403 -2.0600185 5.3282266 -1.9380431 -2.9003685 1.8963413 7.8299804 9.642642 12.831214 -1.4616017 -5.1671047 0.5060994 -2.9109693 -3.3755672 -10.931371 -3.945891 0.038319647 0.44012088 5.0391083 -2.6549397 5.616655 -0.7188726 6.538221 -2.1366017 10.397908 -4.306532 8.898393 -4.6775546 1.2442185 -9.513939 3.5674636 2.7248921 10.931444 6.282575	(S)-1-(4-bromoacetamidobenzyl)EDTA is a tetracarboxylic acid consisting of ethylenediaminetetraacetic acid having a 4-bromoacetamidobenzyl group at the C1-position and (S)-configuration. It has a role as a chelator.
135563663	-3.6093369 4.643906 -3.4189079 -5.8392153 -0.25468695 -14.119542 -5.6016517 4.7274747 -6.9417195 5.6786947 8.387049 -12.064968 0.6934025 1.0860997 1.1208963 -1.1707195 0.38871378 1.1085014 -12.000249 7.0108232 -10.871531 -7.5888495 -4.98337 -13.972219 0.4797842 1.1395965 2.168393 10.054771 -6.3404055 -8.518978 -2.1071093 -6.5513835 4.266632 7.0747566 1.7806731 6.2000155 0.33702555 4.7342167 -0.6308799 7.002419 -6.432234 2.087519 1.1136419 -0.6163357 -5.0483227 -2.7793133 8.65346 -3.0906246 -5.129447 6.77761 12.6977215 2.0270195 4.901052 3.7117267 2.3680072 -1.7090852 -4.065348 -3.3605096 -4.642205 -0.31042743 -0.12501696 -3.3084671 1.0959097 3.623736 -4.415166 5.2104506 3.2656844 -1.2790257 -0.11858779 5.1242537 2.8797634 6.295978 -6.451776 1.1552773 -6.3486924 -4.1866217 -10.512357 5.5326324 6.49511 10.126868 -3.489103 -9.195557 -0.9150875 3.4297771 0.78795797 -7.140479 2.892574 3.1760955 11.546316 0.01873225 -2.5644171 -5.468546 -1.9632522 6.7251005 -4.050761 3.4052527 1.2818422 -4.0106316 -9.031372 -0.1097595 1.7993224 -2.1700058 -11.509 -6.4687552 6.504532 -1.3571438 -2.7782574 -5.730763 -1.8944874 7.857352 -4.670279 -6.8401704 -9.153016 0.449943 9.795828 -6.3928623 6.6165314 2.8633578 3.8362188 6.980946 2.13692 -3.1510463 -8.409363 -4.023958 9.029649 -8.273045 12.674312 13.796099 -1.0028269 2.6935563 9.501416 2.2820368 -12.331439 7.4144797 8.5370655 1.6533965 -2.0143554 -4.9132595 9.138351 2.3159082 -3.0232816 -1.9807327 2.322136 8.921404 17.55871 -9.685218 -0.8890217 8.018103 -7.5125337 2.5404172 8.321803 -3.514211 -12.970428 1.1266485 1.204658 0.14078975 10.565785 2.4709945 4.3350806 -6.5224004 -8.999148 -0.9033067 -7.6805506 -4.818867 6.1065364 -10.315716 18.702837 7.3691306 -9.167813 -4.8395996 -1.6312213 2.3257146 10.215569 -1.6078072 3.0667489 -6.3116155 11.124488 6.07411 -9.218609 -5.674375 10.753956 -0.33587176 -9.340297 -1.8210026 5.455309 -0.14347214 -8.182181 2.129756 1.2962536 4.065905 13.147941 1.9395076 2.0842447 -3.1801133 -11.582077 1.1623577 4.7376466 1.9988686 0.43074343 -1.4599386 -6.365251 -11.40945 2.8026693 6.6452 1.402048 -0.51946276 3.078089 -2.150633 7.659435 5.322379 -0.02849847 3.4445813 2.9810948 2.0038214 6.801091 5.2496657 -8.13758 0.5155 0.998947 -3.4887803 5.059195 -5.255105 -9.6499405 -3.199527 -16.250954 0.74272335 4.1072855 -1.4917207 -6.28948 2.5117815 0.9712701 10.943407 -2.4888058 -3.2495837 -1.3432615 0.9444232 -1.0080211 -0.03155668 -1.0097307 -1.3395407 4.4393396 -5.72001 -3.0086172 -2.1714277 0.11037475 -6.395475 2.5812223 0.89146477 -8.648687 5.4777703 8.265105 10.455221 3.2907717 3.7333386 -9.281979 1.9388115 6.224409 -10.342997 2.6058736 -5.221416 -0.77176595 -6.611875 -5.9489484 -1.2025806 -6.8455143 -0.7983184 -0.23019609 4.7358484 7.2530103 2.7029402 0.2204664 -3.3841572 2.14371 11.094003 15.172074 -6.3221736 1.1650194 2.2874727 -3.9060717 -1.4200404 -12.183787 -8.619443 -7.642721 5.1024985 8.580177 -4.905124 4.172936 0.738589 7.99498 0.6057064 8.840279 -1.5190195 10.344156 -6.778182 1.1977682 -9.807502 1.3670418 0.29486576 6.190766 6.387699	Isonocardicin A zwitterion is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of isonocardicin A. It is a conjugate acid of an isonocardicin A(1-). It is a tautomer of an isonocardicin A.
3080587	3.8601863 5.5161843 -3.7466414 -1.1498638 -5.4308224 -6.2537327 -6.4665494 -1.5661823 1.4681436 9.734802 7.8733215 -6.4454727 -0.49120867 10.280691 4.296232 -0.048430562 9.467735 -1.680899 -9.019284 4.6397824 -4.959965 -10.00796 -8.397172 1.4382149 -6.15496 1.2571666 -1.234493 13.055277 -0.41738796 -7.3386 -0.3674061 0.71859646 -1.0196226 5.068539 7.8090625 1.4969281 -1.1077787 5.1358867 -3.5114694 0.9739387 -4.352039 3.6335762 12.024455 -4.2998977 0.1802136 -2.2260704 2.0611563 -3.6534076 -3.419054 3.5932693 6.3650703 -5.280775 4.4956775 -0.58243334 2.1196747 7.5196586 -1.2735907 4.3199463 -2.0853097 -0.19264302 7.0448284 -5.4534774 -4.0402493 8.74468 -3.7238066 -0.9670087 2.517233 4.8733244 1.1780787 -2.2503326 -3.3171022 1.9869931 -6.5945034 -0.57839054 5.477309 -4.640134 -0.4637889 8.084542 4.3276486 5.0504003 -1.8567193 -2.6359825 -0.51251113 7.694396 1.7128587 -7.2964606 4.55558 -3.8151796 11.468858 -4.4193077 4.307347 -1.1847341 -3.024622 2.1014483 -3.1928787 6.6674685 -1.3821638 1.1051424 -5.281926 -3.0581474 -0.5606776 -10.069386 -8.640194 -0.17527197 5.8273406 2.7113488 -5.2563953 -9.372365 -5.425458 7.3746614 -8.073343 1.8848917 2.7489889 -0.81233406 7.9866095 -3.5468209 0.045844346 -1.7311802 3.6583915 6.3573856 1.8095673 2.4873016 -4.225036 -2.4570634 7.973416 -9.716856 9.149803 4.4875135 -2.8874 8.421046 3.712369 3.3303144 -9.655016 1.12074 8.248663 4.3204775 5.136358 3.733911 7.8932295 7.0436306 -4.8188124 -0.36759108 -0.41369706 4.409291 0.111094296 -5.8334146 -5.784192 2.206773 -2.7021637 -0.88536173 -3.4244506 -3.7940946 -7.9156036 1.7920444 3.5590565 -1.811276 5.050153 2.9843588 4.211769 -2.9115033 -3.157731 2.876746 -7.345655 -3.8986268 -8.661404 -2.2249486 7.7768955 1.4039412 -7.386875 -3.1137507 -0.002704898 4.119448 1.5418496 1.3687487 -1.1937313 -3.708501 0.14321724 6.9286904 -2.0737255 3.4269884 -2.6638155 5.592502 -9.486982 -1.7166178 4.9682193 -0.43702424 -7.072185 4.0961404 0.5149926 1.7204772 7.468228 4.9088755 5.2521186 -5.687381 2.1015012 0.51775134 9.75944 -0.6493482 1.0907896 2.7181468 1.5827537 -1.9788158 4.0511913 6.469396 4.663736 5.886497 5.1108184 -1.6092461 2.670443 5.8406205 -0.6596516 0.74560094 -3.1524048 -6.409984 4.2248454 0.30018568 -0.3283103 -2.986823 -0.40504545 1.7418324 4.75183 -5.4621344 -3.9951055 -0.53314215 -0.18525586 -6.6977158 -0.30125403 0.4907803 0.9008876 3.640424 0.5261808 1.6859319 4.642703 -4.2426286 1.7782291 4.139588 2.0825167 -1.0504508 -2.0118253 -9.862797 -5.2283416 -0.32385653 -5.6817727 2.9793298 -7.3660607 -4.3438964 -0.36744502 5.448851 -3.5063899 -5.298431 2.898091 1.6029093 -2.473767 2.7137196 -0.34268475 5.358331 4.4176483 -0.81906605 3.3784375 0.81231314 -6.4411516 1.0818309 -5.2678742 1.2785099 -6.438819 -4.634566 1.0335847 -2.9145234 2.9123945 -1.5310508 -0.20529915 -0.84380007 -4.783504 8.239258 6.558556 -3.1342523 -1.8782374 1.6395153 -1.9591846 -6.4282756 -10.269603 -3.6252239 0.08933982 2.8891814 0.63763154 -6.1559277 -9.3329315 1.2637943 7.502094 4.0541754 1.2632685 -1.070745 10.749434 1.348968 -4.0730495 -8.787022 3.4598954 -2.6277514 1.1157618 5.0598073	Megestrol is a 3-oxo Delta(4)-steroid that is pregna-4,6-diene-3,20-dione substituted by a hydroxy group at position 17. It has a role as a contraceptive drug, an antineoplastic agent, an appetite enhancer, a progestin and a synthetic oral contraceptive. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone.
49852415	-5.1780005 8.390435 3.8331964 -0.16507801 1.4889951 -29.012486 3.2907426 0.13509846 16.119062 6.644162 1.7392308 -7.6535745 -11.7957 6.836828 7.852469 -4.758679 5.567382 -12.258719 -32.74824 15.6399555 -9.532572 -21.909729 -14.963402 -7.8387175 -11.255254 1.9326079 4.062395 9.101363 -0.13406053 -9.246883 1.9257076 -2.6653864 4.04977 13.609707 20.664371 2.8480077 -7.2797937 14.99675 3.5616555 -0.23099941 -13.72457 7.302004 -0.8833289 2.8395438 -6.3320184 -0.35754836 0.7422264 7.5689826 -2.7734356 29.008083 10.300415 -2.5567198 14.97802 4.6882787 20.271677 1.3153167 -6.555982 13.999188 -4.9282503 -4.2436223 8.210866 -9.490957 2.1041076 7.0002155 -11.344415 1.6151328 7.6158986 4.785039 0.43452495 -8.98098 3.1690423 4.8133616 -14.666591 5.321151 -0.81863904 -9.243794 -24.928703 16.02809 0.9595105 5.4666147 -12.715437 -11.281095 -8.090064 5.2200294 7.229831 -4.5857677 9.44194 4.564429 12.25141 -4.045121 -2.466518 -0.1269071 -1.1224997 7.731357 -2.9629762 -4.853117 15.675054 1.1733825 -0.4416988 -3.9492192 10.436828 -0.27136257 -20.038017 -0.19627711 11.18824 4.333437 -3.4186678 -0.4070989 3.120417 8.120962 -13.771774 7.290085 3.977433 -2.9234192 18.807447 -11.446443 -4.432215 8.82066 12.5060835 13.0071125 13.108783 3.7677977 -15.575145 -7.759472 11.014246 -25.378946 24.253897 10.634598 -15.751419 12.487411 1.2756636 6.1763964 -17.357742 23.515902 27.464668 4.8702602 8.393232 -5.125833 22.401812 18.50629 -10.253876 -0.719858 3.667428 5.6636176 31.596193 -11.359356 -11.14088 22.828056 -15.817917 1.5670143 12.284812 3.3289247 -11.264952 4.598485 0.9295573 7.630542 24.187138 12.364679 27.162708 -5.5366893 -25.148579 1.0477902 -14.198829 0.024602711 7.9100432 -4.608016 36.5739 10.993748 -16.68833 -0.46080875 13.0136175 15.8015995 12.532469 -2.3719962 -4.313289 1.2605712 21.477509 19.796824 -4.6705956 -3.2689695 -13.392655 5.525006 -14.124933 1.178853 2.8921132 -2.2078195 3.0421486 -10.007607 4.8307266 -0.990988 11.093383 8.351465 5.7972503 9.0963545 1.5775515 7.8597226 4.5371385 2.452539 2.3889542 2.4220614 -2.5788863 -5.6578374 8.836553 18.581139 7.0597773 0.004549182 -1.8606136 0.58137494 -0.27648652 11.321215 1.5704374 -3.8419054 -9.847997 -4.1344233 -5.393645 12.172829 -3.573637 -1.7333734 5.960424 -7.527123 -3.8768005 0.79002637 -4.711529 13.145597 -5.600661 -13.130492 -13.021225 6.425464 5.6855254 7.8781295 -0.18257895 5.3301883 2.5110025 1.8917756 -2.8626318 2.3947864 14.940491 -0.9959963 -20.345345 -9.076313 -3.4870331 -1.6503882 -0.8465654 -3.4688263 9.820466 2.7610824 4.5766153 -11.183452 -4.862575 -3.1547866 4.4537387 6.0505266 -6.691776 7.8579564 5.63216 11.0522585 0.6131286 -19.478645 -8.124731 4.0247083 -7.49902 -8.935973 3.7332172 -1.8123178 2.5084152 -6.7238097 9.248775 8.729058 12.835102 -1.9703956 1.1972578 -0.17318173 2.7466736 4.019052 21.163881 17.92831 -2.62609 -9.712557 11.895679 7.9807467 -2.0028548 -3.650054 3.1762147 2.7781448 15.237376 -13.76253 -5.0357714 -5.1289887 17.61176 4.9959154 10.881731 -11.12394 24.902542 -3.3574233 5.241388 -20.96925 -4.7152796 -4.6272655 13.067683 6.5189066	N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine is a branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having 6-O-sulfo-beta-D-glucopyranosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively. It is an oligosaccharide sulfate and an amino trisaccharide. It is a conjugate acid of a N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine.
122198222	0.23901367 2.9189754 2.5231824 -6.2401447 -3.4163635 -7.8639216 -0.26890838 2.6656778 -2.1864817 1.3451867 4.769609 -5.340748 0.04681991 -3.491132 -2.6190255 -3.9130712 -3.7366128 -0.26191333 -4.0392222 1.9026073 -8.08855 -6.6722226 -4.383791 -5.833441 -2.2799609 3.1465473 3.8061783 1.9105713 -1.6686459 -5.121943 -0.5643559 -6.4514804 -0.23380092 4.5157633 3.7307565 3.1097674 -0.98769474 3.0770218 0.44414353 8.257164 -2.703191 -3.6759245 -1.0257206 -0.51017576 -4.71504 1.7504244 0.5762999 1.7299699 -3.7584996 4.2985277 7.3902144 1.0451678 2.215262 3.9960036 4.130557 -0.21996704 4.192616 0.38511717 -1.5758597 -0.5350739 0.445176 -2.880267 3.0510864 2.5731115 -3.1369493 2.9497101 4.29591 0.7297026 1.3271413 -0.34625664 0.9882027 4.650995 -5.0028543 -1.9871391 -4.4261985 -0.77740264 -4.192696 -0.9300727 -0.6481144 4.757094 -4.873651 -4.5109754 -2.0136588 2.7009983 3.1524174 -3.5686116 0.5979397 5.067211 1.869932 2.2144783 -0.95233107 0.76639414 -1.6531963 2.523657 -3.0301166 3.001534 1.2700243 0.03683056 -3.6747282 0.20202683 2.4171317 0.47511268 -3.6553469 -3.4615738 -1.1167855 -2.6231246 -2.5364168 -1.3430407 -0.9117844 3.2706473 -2.9732368 -4.039808 -3.868496 1.6673192 3.4732015 -1.1413873 1.3573263 1.8157414 3.4449875 3.1683464 3.9209223 -1.1259643 -3.9592197 -1.3504376 1.4724733 -4.501743 7.060978 7.9676337 -0.44771108 0.04970123 6.4121056 0.6441045 -4.7183537 2.787964 3.901421 -0.322421 -0.038971975 -1.1625186 9.515681 -1.3096677 -0.7384322 -1.5911716 1.4960425 6.549135 6.2098956 -6.5073767 0.8410261 3.1563873 -1.4240396 0.18960807 -0.22976747 1.1527306 -6.2414875 -0.05148396 1.6034689 -0.8609723 5.450318 2.1788714 4.209981 -1.3360484 -6.5619593 2.0038655 -1.1119459 -5.3837476 1.6783545 -6.7209272 5.975235 2.272395 -4.998951 2.741411 -0.9163782 4.8046117 0.5198277 -0.117829934 -0.25593847 -2.6822498 6.867582 5.901336 -4.008462 -9.252335 5.242408 0.3460133 -4.2365465 3.2803152 2.7077372 0.09444183 -3.1700678 2.112569 2.5827832 5.060852 5.3965583 7.3632727 0.48353738 -3.0147316 -4.026917 0.53153235 2.0557592 2.9743657 1.1921308 -1.2814115 -4.3911486 0.2860791 1.9844892 4.337267 -1.0369308 -1.4858454 3.9133093 2.017237 2.8273718 3.5144799 0.7047866 -1.3815765 -0.609871 0.27983886 2.3721924 2.11799 -5.7661033 -1.5278369 2.4487758 1.1421721 0.84167635 2.6960437 -3.0206327 1.8712605 -7.3762417 -0.68814874 -0.9513174 1.2323893 -5.4204283 3.7849903 -0.7252979 3.4187005 -5.2203336 -2.482871 4.708229 -0.49506563 3.6670578 -0.8378255 -0.6242815 1.2431881 2.969374 0.89036185 -1.2922451 -1.901542 3.0957358 -3.1968849 -1.7181554 1.3927996 -4.531887 1.9909596 5.8160076 2.1308916 -0.4277386 3.7870743 -1.9775801 -0.2821085 4.753201 -3.9397042 2.416017 -0.72284585 1.8267303 -3.889035 0.56391525 0.67384005 1.0616913 2.5460656 2.0574718 1.7570466 6.837702 -3.0944567 -1.2210429 0.71998745 2.8807542 4.0637393 6.16317 -0.26497278 1.7188494 -0.2141519 -3.3421926 -1.8871336 -2.9539826 0.82910144 -2.24671 0.35299653 5.8768096 -0.11308329 -0.82898164 1.0991217 3.4832447 -0.7539996 9.996207 0.60327405 4.0448823 -4.6090717 -1.9981003 -6.0449824 -1.6418697 -0.2025131 5.2097764 1.5768342	Gamma-Glu-Thr(1-) is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Thr. Major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Thr.
102158614	-6.551724 7.633916 2.4897718 -2.2380683 -0.19907838 -23.295622 -5.7456207 0.09518051 10.3317995 3.5225377 8.884779 -14.334757 -8.58329 22.617464 13.320074 -1.8451563 10.6759 -6.5662684 -33.296783 15.641406 -7.9938607 -16.598383 -5.710484 -9.188842 -6.5893583 1.8626075 -1.9839898 13.723 -1.5287826 -6.524166 3.040832 -1.7493304 7.6389575 11.641801 14.56574 4.136772 -4.140515 10.156384 3.6265287 -3.0606487 -9.720696 4.8786397 -5.555706 -8.540048 3.575663 -4.939249 8.180153 -1.6503129 3.9336202 23.739523 12.100386 -4.6182055 10.845324 4.147686 11.276944 3.8446507 -9.953026 2.7180285 -7.273906 -2.7845287 -1.952985 -9.103122 -4.155694 6.96093 -3.4211574 -3.6659598 4.370734 5.8674803 -1.238769 -1.2449378 4.432438 1.1278086 -8.177358 5.8870535 -2.9083784 -9.124248 -21.900723 22.07964 7.7069488 10.839689 -6.7371917 -10.717324 -3.4796457 2.441796 6.151208 -2.4852996 4.0264273 -2.422984 17.278017 -7.941207 -4.0312457 -7.87225 -0.4696616 0.4066478 3.148618 -2.7467084 8.286775 3.6992354 -1.7138997 -2.7654822 6.411151 -10.387112 -17.407946 -2.1551695 12.599733 6.756304 -0.12674113 -6.2473545 3.8205094 2.9083169 -10.735515 3.6572835 0.36732626 -2.0358531 19.654713 -10.793956 -2.9370873 1.7691106 11.358042 11.871718 13.589188 2.8939536 -12.81893 -5.6103296 12.696148 -23.708447 18.54682 10.920522 -17.690384 7.4488516 1.6162808 3.925421 -17.377157 12.61731 28.28148 10.908794 2.4985595 -6.2074375 13.935312 19.900745 -11.582629 -3.479679 -0.43268514 7.3575163 27.152914 -11.317793 -7.636305 11.3288765 -15.578545 2.9036489 16.66534 0.11038647 -22.776957 5.9113646 -5.5889397 9.210688 20.242598 7.4730806 14.918815 -12.779156 -17.551868 2.4988196 -7.662073 -3.2308762 16.98638 -5.954746 32.070877 11.997176 -10.20954 -4.583924 7.659828 11.846839 11.496915 -4.8726597 0.5453524 -0.077884 12.881468 10.795349 -6.4950995 2.3987558 -4.9781895 -0.16195938 -16.741741 -4.4512105 5.002336 -7.025933 -4.6011395 -1.298915 2.5057666 1.1641102 8.475071 1.8064389 3.2775097 6.0712857 -6.0178027 4.080193 4.0001626 -2.8636122 0.011438906 -0.7532382 4.1229196 -7.4229975 6.8191347 13.476228 2.6516545 -0.7148172 -5.7790356 -0.7390645 3.7284238 8.84414 -1.8841957 4.095301 -6.3833594 -3.6437016 0.26834294 7.6957903 -1.4018077 7.8905373 1.952689 -8.516417 1.4250536 -11.288513 -5.53989 4.358484 -8.661891 -9.936196 1.9611616 -2.3032076 6.384312 -3.8143106 4.568545 12.894896 5.0445633 -2.257458 -6.9021173 0.32174185 6.581289 0.7786262 -10.836034 -7.022417 -2.4742832 -8.678844 -6.68752 -1.747198 8.744903 0.45133385 6.2501435 -6.3147397 -4.5052686 -1.2382183 2.440776 8.430314 1.3612156 5.3059816 1.3508396 6.1806498 2.1104321 -16.989138 -2.905031 -3.695501 -7.27687 -9.737679 -3.6871135 5.4763975 -6.881292 -2.452877 2.714531 3.971257 7.0880322 5.2617116 5.389145 -5.126252 0.50954556 11.952602 22.42357 7.986289 4.4671807 0.7606513 8.46783 2.799182 -9.788359 -10.505564 -6.072619 7.8759127 14.566568 -11.061863 -0.6088544 -4.40951 17.612566 4.1191525 2.1153886 -2.9032536 21.455444 -4.685261 6.684942 -14.126349 -1.0329653 -6.1667743 7.653562 8.2204485	Tricin 7-O-neohesperidoside is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a neohesperidosyl group. It has a role as a plant metabolite. It is a neohesperidoside, a dihydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone and a polyphenol. It derives from a 3',5'-di-O-methyltricetin.
10275777	-3.7692168 7.503528 -5.3555403 -6.6926985 3.3344386 -8.790808 -9.408017 6.388029 -7.3858333 3.5838773 10.327192 -9.096021 2.3345964 6.472641 7.4130836 -2.6698122 3.2398674 0.27659914 -15.246235 7.9891176 -7.761026 -4.3625827 -0.62958556 -10.684057 1.2146809 -0.4661936 -0.06243314 9.918674 -2.2790542 -11.256494 0.5234489 -2.319103 3.9212248 8.523528 1.1167988 7.792703 3.7957 5.9901943 2.1048045 0.6660373 -5.1099973 4.2879105 0.9300926 -6.807637 -2.398535 -4.643378 10.253778 -8.395366 -2.4837744 6.6373186 10.421424 -0.93477726 7.175973 4.9369526 1.1635824 -1.2226338 -3.169909 -6.6202507 -7.120952 -0.9544674 -0.7887942 1.2950888 0.8484394 3.7666125 -5.360671 3.774833 1.4438595 -0.5750186 -1.9838384 3.7677426 0.95888454 3.8686445 -5.857007 2.4508905 -5.8689566 0.08115331 -7.301356 3.9597394 9.972398 12.16673 -0.22025059 -6.017055 -0.49219632 2.3018844 0.7311321 -2.3429575 -0.013323646 -1.7101214 9.281404 -1.3035098 -3.7617185 -6.6940837 -1.4638225 4.8807535 2.5295036 1.0007231 1.7130185 -2.9669619 -7.552141 -0.56144845 -2.5041978 -4.827606 -7.003623 -3.606436 4.8476048 1.1203806 -0.47610927 -8.992066 -0.289171 5.897959 -6.5318074 -6.3647904 -8.307254 -3.6350248 6.892869 -4.2564507 7.6581473 6.575354 -1.599956 7.90527 3.4419575 -6.3142304 -3.7038105 -1.1254793 10.963456 -8.889603 11.576995 8.461205 -0.020547792 3.9732537 10.580386 -0.024918675 -14.235197 9.235019 7.6035523 3.8278441 -5.022359 -7.6576376 4.737784 7.950942 -2.2895746 -2.3760397 -1.1170335 3.0683806 10.950438 -12.069309 -2.8876717 4.262795 -10.86676 2.2048903 11.542204 -5.6857696 -11.793538 3.7491477 -0.387959 -3.5362325 5.7101326 -1.9715421 2.0834966 -11.035587 -3.7764 -3.1458635 -8.058251 -1.9193523 8.172094 -8.307446 15.578587 9.056786 -7.2967596 -4.223588 -0.8072534 -2.881683 9.313459 0.2564925 6.1224174 -6.693519 5.563565 1.2004628 -9.043119 -1.6855624 11.9941845 -0.77421093 -5.4012237 0.018008146 6.1873274 0.58929056 -11.343095 5.5375276 -4.656109 0.8706584 12.828871 -3.5212023 -0.23398316 -2.2293768 -6.61948 -4.720599 4.665796 -1.2659299 0.47230268 -1.4312271 2.1248736 -13.320622 2.2406018 3.9422588 -0.46349686 2.753026 1.9243097 -0.30439872 7.961775 5.115814 -3.5092986 11.034667 6.0290327 2.0759766 9.9692 4.5508833 -6.0337543 5.2975655 -1.9524747 -1.4524872 5.081936 -10.629125 -12.280489 -3.1423576 -8.474176 3.4174955 9.2690525 -4.9418406 1.057904 -3.2738633 0.8880259 13.139849 -1.2172167 -5.077462 -1.9558405 4.9041233 -3.742783 0.014288634 0.9287686 -0.06169509 2.7813616 -4.0928016 -4.0387907 0.87041616 -4.33495 -3.6475987 8.251393 1.539756 -7.800662 3.5094981 5.6354866 7.0353384 8.599406 0.046147674 -8.987266 0.9052961 6.222959 -4.8445005 2.831999 -9.244432 -1.300169 -3.3937845 -6.811894 4.546521 -8.476327 -0.4621356 -1.7839206 3.610558 2.9361145 5.768764 1.3351427 -3.5404928 3.6699195 12.148665 14.334943 -11.988734 2.8433635 8.668585 0.40951037 0.80993235 -12.513566 -9.240413 -5.089636 9.936386 4.658163 -3.6134915 7.0649576 -2.284982 4.877134 -3.0772743 5.455286 0.21945654 7.7136846 -6.274512 1.8587211 -7.9594393 3.665641 4.04982 3.495896 6.3691854	Betrixaban is a secondary carboxamide obtained by formal condensation of the carboxy group of 4-(N,N-dimethylcarbamimidoyl)benzoic acid with the amino group of 2-amino-N-(5-chloropyridin-2-yl)-5-methoxybenzamide. A synthetic anticoagulant compound that targets activated factor Xa in the coagulation cascade. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a member of guanidines, a member of benzamides, a secondary carboxamide, a monochloropyridine and a monomethoxybenzene.
91666347	-3.1217988 13.501586 0.36355114 -25.010704 -0.3791039 -28.077095 -4.761744 10.362475 -13.537695 1.1836195 12.369895 -23.51803 1.5355375 -7.343771 -5.3646317 -12.325171 -3.6813633 -2.746646 -25.472185 12.583831 -26.231514 -16.690271 -7.6425166 -22.512487 -11.178106 5.95228 13.1739025 14.585696 -12.050953 -19.6984 3.2434514 -12.829159 -0.316901 19.652048 11.321615 15.327683 -4.8652735 13.996887 -3.1201005 27.49122 -5.5970917 -3.4869113 -7.848067 -4.899149 -29.219421 -4.3506136 3.6412573 8.999117 -6.597574 21.079107 18.4398 9.694062 2.87805 13.761684 12.845426 -5.3395944 16.854794 2.221265 -3.993321 -11.222841 -4.526441 -12.201425 22.692816 13.629047 -16.087343 13.503159 15.288919 11.113903 -1.529388 2.9218938 -1.0465721 20.452473 -24.790771 -1.1409619 -12.213496 -0.23979571 -16.0005 0.67047524 6.987844 26.669302 -22.844067 -10.02814 -10.39659 20.91394 14.286245 -11.741436 3.887361 12.020412 23.154066 -0.60220426 -5.464413 -0.5207712 -6.1276174 13.453527 -4.211904 7.980263 1.1764911 0.91284585 -15.711648 10.370665 6.8478556 5.72442 -12.572268 -11.813689 3.6140218 -12.255182 -8.124737 -1.7306889 -3.2661517 19.777725 -18.034678 -18.39419 -21.774466 5.0795803 9.275489 -9.507463 8.787369 17.018328 7.4874735 20.872974 10.985928 -1.6906015 -17.364628 0.44552207 15.424389 -26.132114 31.643988 32.044106 -0.44180876 9.451279 36.648197 -0.6496923 -21.121714 21.000586 20.2203 -7.438626 -10.291766 -5.205162 35.39822 2.326253 -8.395462 -10.716764 3.7305474 19.368366 28.04228 -33.47255 -6.0659294 15.116227 -23.408749 -1.5262026 9.650697 -3.4886613 -19.614403 11.657549 -3.871291 -3.1313827 20.197763 10.92306 21.338459 -15.473722 -23.231607 1.0314212 -12.0267 -23.199856 9.23859 -19.557436 32.214386 12.180968 -12.767584 0.31997418 -11.169021 18.352287 7.692753 3.180223 -1.7278587 -14.934631 32.639072 28.329283 -35.03054 -40.88484 21.835493 -4.606312 -12.740824 10.4134 20.954605 9.62874 -10.102051 7.956695 11.812753 19.73984 25.59252 19.878666 5.199348 -16.782528 -8.189394 0.62045074 11.468973 11.3365965 5.1607914 -5.4846544 -11.570248 -15.164208 8.19363 14.304693 -3.7379997 -6.3867984 16.09404 10.178278 15.729413 12.244755 5.293379 2.6860735 2.7223938 -3.4778738 7.4274073 13.541713 -22.092869 1.3809147 8.455462 0.7185685 1.7808547 4.7910705 -13.850713 5.643004 -31.789358 2.8395443 -6.397992 4.7224083 -19.393343 14.928879 0.5552774 11.478255 -23.14566 -10.766358 10.583803 7.848191 14.12385 -0.8333868 -1.9293712 3.4704063 9.019266 3.4488695 -0.07489715 -4.1075683 9.200084 -9.948319 -1.8573002 -2.6370764 -14.377249 9.834923 22.72668 10.088767 -1.6590406 11.653966 -13.025467 0.61741734 21.850693 -11.66602 8.17398 -2.9531157 5.021983 -17.654253 -8.687104 3.676482 4.6263123 4.219091 9.430202 12.718148 19.622425 -10.235679 -4.639563 -2.1738105 5.222303 14.587702 25.715336 -6.813777 -0.053249836 4.4417663 -6.646817 -5.2232957 -17.25299 -2.1480958 -5.5367303 12.87656 23.23014 -2.0461006 2.8040285 6.5945244 12.089235 -8.128031 31.295301 -2.3984826 19.046469 -15.705948 -6.31911 -23.584246 1.7589546 2.0181203 10.64321 10.40642	Lys-Thr-Trp-Gly-Lys-Asn-Leu-Val-Val is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-valine joined in sequence by peptide linkages; synthetic variant K9V of the yellow fever specific peptide epitope K9F.
16156566	1.9421607 30.952366 -26.118109 -7.7038536 -10.03793 -15.201894 -20.276997 5.4633965 -1.2579162 12.311975 7.567642 -23.94795 -0.28735334 42.34666 4.305303 -11.454398 15.574276 6.8926473 -37.00637 18.5228 -11.751237 -20.125519 -15.969174 -16.817898 -21.218395 -0.30540115 -6.844196 25.153881 -5.3473907 -13.073292 4.9330444 3.3721 12.903523 27.585697 21.46155 10.830707 -3.6247945 1.928558 -8.639596 -7.9490085 -2.390397 14.473058 0.35552192 -6.868992 -9.293807 -14.546036 25.110985 -15.118481 1.413959 7.9667993 20.835997 -5.4278316 21.591528 19.16468 2.6211388 8.83946 -6.1627827 -10.901779 -14.086354 -6.283834 1.824224 -14.582813 -2.8019953 26.116442 -18.402294 -1.2042172 10.381831 20.013803 -5.852885 4.45092 2.5567007 15.946549 -28.676065 -13.572397 -5.266383 -12.543652 -36.538197 32.743004 31.642475 30.805338 -4.949386 -19.180515 8.900453 19.966988 -0.28098577 -1.3185207 9.839992 -3.4600787 38.26477 -19.837719 -23.108805 -18.889486 -5.5158625 6.9775887 -15.59064 14.630924 5.544454 -0.59305716 -5.1720533 0.5120241 7.3106837 -39.627872 -34.880222 -12.938262 29.771578 2.768703 -2.2477486 -11.083712 -5.749919 19.335136 -14.17807 -10.989306 -24.386536 -11.835542 31.426264 -16.328012 9.385812 1.8346416 13.638566 28.956644 20.656252 -13.519861 -25.22092 -2.6717715 35.124123 -37.350185 50.223347 15.777641 -8.046112 24.96188 18.986202 -5.137457 -40.591206 14.970802 51.35088 4.5080986 7.677417 -5.371666 17.515282 29.78127 -16.426214 -9.7882595 -8.802199 22.49797 27.703827 -16.872898 -14.7451935 22.233473 -38.20403 0.44685262 20.02546 -7.3675904 -48.408348 10.612742 -3.1752152 -12.10313 29.105593 11.9187765 7.9579678 -37.497456 -9.450377 1.5364032 -34.626934 -8.5690975 8.19639 -19.726664 48.52082 20.071598 -6.0770364 -18.245281 -7.884594 1.1145757 31.93015 -6.5401287 0.13890219 -14.874331 14.230794 18.910702 -4.1263866 10.768375 7.5407324 -2.075695 -17.620968 -18.13267 19.804562 -13.164411 -17.697042 16.646732 9.457546 -6.3410306 40.287685 3.3530977 5.9889007 -4.767515 -11.557769 -7.2873387 12.254905 -9.555365 -0.6725193 -1.3063014 10.843856 -29.200457 12.955469 25.674484 5.32175 11.508864 2.0251575 -13.896301 23.099596 7.5237575 12.223776 20.88987 11.897542 8.546831 20.105297 22.740522 5.6767383 7.775465 -13.599022 -4.5189743 15.693813 -45.35561 -14.698233 -10.6126995 -32.413307 -9.25195 16.636505 -20.961166 2.7259417 -10.851869 2.243563 18.543703 15.272556 -13.743086 2.0127876 4.1621423 1.0261314 3.1969073 7.5551596 -8.639352 6.01723 -33.972435 -21.655571 -0.35333666 0.5467836 -8.601004 17.414894 4.4296803 -9.166941 -1.6173689 23.5481 17.987282 6.330818 9.955536 -12.168617 13.83336 21.206238 -18.057287 4.5702806 -22.270102 -11.8143015 -17.760069 -31.496681 12.91465 -21.878109 -1.3990332 -3.059554 13.327248 11.434048 18.71573 0.9945515 -2.1604865 7.703749 27.19837 33.741085 -19.795048 16.443844 12.545964 -10.533897 -8.049225 -33.664272 -16.71775 -11.086409 25.456337 13.323814 -19.522621 -4.315345 -0.4728827 19.161875 -7.4976754 5.751688 -10.124351 33.85871 -11.963718 3.7803574 -33.660645 7.0420794 5.6900573 -1.5655111 11.146244	Thiazomycin is a heterodetic cyclic peptide isolated from Amycolatopsis fastidiosa. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite.
7408117	1.3594033 3.7397115 -1.4588126 -3.3509526 -4.2249026 -4.9011936 -0.53351825 -0.08213186 -1.5310658 -0.13355517 1.8838887 -3.9818974 -0.028458841 0.5538471 -2.4274998 -1.5779364 0.21983433 0.27622795 -2.8015456 2.7163875 -6.606641 -3.4057431 -2.974437 -3.2006874 -4.243431 0.9621619 1.6069863 3.685755 -1.0273103 -2.8945012 0.23397568 -2.3346157 0.63266194 4.8031616 4.9271293 1.9014597 -1.1256329 -0.07257329 -0.9095555 4.7086167 -0.9022932 -0.3688628 -0.36936823 -0.56935537 -3.0937994 -1.2476641 1.5317662 0.83782244 -1.3146936 2.496922 4.413377 0.39514077 0.2941716 2.7537365 2.612424 1.2736908 3.1980886 0.5395365 -1.8459136 -0.30133379 -0.11983339 -1.4429013 2.036792 2.475192 -3.2449598 2.1383183 3.929873 4.1458206 0.32808566 -1.1695054 -0.18350923 5.4914956 -4.5914984 -3.8931913 -0.7654959 -3.0927029 -4.5232296 1.7078724 1.9434946 5.275045 -3.1004517 -3.5385513 -1.7430518 5.2176027 2.7638574 -3.2645566 0.5241142 1.7406967 5.604709 -1.5109379 -0.65094733 -0.89097667 -2.6463273 3.0635152 -3.4401815 4.3922453 -0.16573699 0.3048696 -3.2920377 0.11728476 1.079974 -3.1792817 -3.937726 -1.9669906 2.5175304 -2.3650517 -3.3890593 -2.4821153 -2.5582247 5.038257 -3.1566591 -4.1893635 -2.1479225 1.5601895 3.1127117 -2.1443012 1.8661495 1.3929812 2.9122899 3.5698447 1.836736 -1.0183243 -3.5203922 -1.5060326 4.0350757 -5.2319217 8.589053 5.1153197 0.44458932 3.0752254 6.1111927 -0.35690203 -5.7940454 3.153708 5.3648086 0.6745381 1.9841292 0.9697352 6.469652 1.8393431 -1.3623365 -2.7384446 0.065167725 5.051446 3.2035196 -3.820126 -1.4879675 3.1442816 -2.0055358 -1.209213 -1.1996726 -0.17362356 -5.442562 0.27211252 1.0168017 -3.2509136 4.148475 0.5790574 2.7050643 -2.9744575 -4.3906555 1.5092502 -4.3672132 -4.0378137 -1.2541702 -5.0323944 5.6714187 2.574366 -2.8201337 -0.94771016 -3.2313595 3.3435714 1.1424297 0.6355336 -0.8153208 -3.7391684 2.3529963 6.840416 -3.4561846 -3.7982256 3.4054825 0.905311 -2.8584428 1.7029623 2.842336 -1.4359053 -1.5915172 2.9792516 1.933212 3.4735541 5.743043 4.9652195 3.2199788 -3.613639 -2.1859484 -0.22261778 3.2813985 1.5104282 0.17909554 -0.7937561 -0.99677426 -1.8452983 2.6951225 4.8331394 -0.5007774 1.280514 3.5860164 1.3021225 1.3322589 2.9111028 2.143015 -0.9144854 0.13005066 0.5330982 3.4682398 2.9701757 -2.6799138 -1.9030969 -0.69280106 1.87341 2.4271438 -2.2210064 -2.969942 -0.611575 -4.291146 -1.8317745 0.20378245 -0.66110194 -4.207282 1.450917 -0.59698653 1.3541089 -1.9969611 -1.649563 3.278068 1.301417 2.327278 0.04915659 1.3886703 0.06879441 0.9101834 -1.3091661 -1.895882 -0.17660923 -0.33330357 -2.6873364 0.6986095 1.7063806 -1.6904212 -0.12137911 5.3372436 1.9869493 -0.70507604 2.6610372 -2.2788455 1.7520732 4.2591453 -1.8992833 1.6758561 -0.28995296 -0.8318236 -2.0176463 -2.8825622 1.7507881 -2.5265713 0.25250596 0.21966967 1.5142275 4.3224773 -1.3936856 -1.0770218 -0.38214505 0.6145956 3.9397972 4.2023625 -2.8302808 1.4376428 -0.06905882 -3.2488449 -3.2336836 -5.3707075 -0.90134 -2.012375 2.1139388 3.8475022 -2.5423877 -2.5004456 0.60536253 3.2963934 -0.6082399 5.0405645 -1.1001928 5.0069327 -3.6742525 -2.2309647 -5.2636213 -0.7057377 -1.6690817 1.8886515 1.5178956	Pyroglutamylvalinate is a peptide anion that is the conjugate acid of pyroglutamylvaline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of a pyroglutamylvaline.
70680277	0.020200584 18.776745 7.6125216 -18.495686 -1.1977112 -38.975697 2.7594957 13.701218 7.262587 4.461008 15.912096 -18.753448 -4.717962 2.1061957 -1.9544249 -14.532245 -1.8508565 -6.3436484 -35.178432 19.268635 -29.474178 -26.749462 -20.176212 -20.90175 -18.005875 6.041241 12.733951 17.284615 -8.726184 -22.968216 0.9567682 -14.38202 1.922462 22.78723 25.655472 12.388701 0.0069182944 19.109701 -1.3158277 18.07444 -13.806534 1.5927899 -6.6011853 -6.59943 -25.257307 -1.1101335 5.073749 8.712083 -6.7204695 23.243021 30.18157 0.63677955 12.38725 13.491687 27.262186 -7.891102 7.7408776 4.6932626 -10.448584 -6.567414 3.7065544 -11.985753 16.200071 14.041616 -16.091991 10.676583 16.34711 8.60268 6.9982414 -6.443375 2.4554965 17.676487 -29.042885 4.333713 -12.271084 -4.1678505 -30.1403 6.880281 3.1512208 18.106174 -23.893852 -20.385899 -10.241142 11.95263 10.789029 -11.691411 11.268424 18.124651 19.85522 -3.177114 -5.9754505 1.0638633 -0.5091955 14.425909 -10.283656 3.0754704 15.41312 -0.7204653 -5.432796 2.635663 13.423935 7.000791 -22.25238 -8.599144 2.820206 -7.5158215 -5.545658 -5.7709093 -0.058080945 24.184755 -23.302656 -11.673465 -13.432985 4.0184565 20.970945 -7.6276965 1.2634711 9.393887 16.107042 18.421078 22.511065 -2.6754725 -25.870373 -5.83001 17.194633 -35.976044 41.852142 31.199778 -6.389117 19.316296 24.330336 4.41015 -30.018505 30.219543 33.583176 -0.002275344 5.5841866 -3.9998217 41.20861 14.299197 -4.472251 -10.02982 6.0748816 20.065441 40.93818 -29.097998 -4.4889073 30.84462 -23.937305 -0.9957855 14.112928 3.8136678 -27.82673 5.5645666 0.50028783 2.47617 29.693174 18.279772 30.7611 -13.562268 -32.756165 2.7171042 -23.010437 -17.434244 11.029813 -22.429846 45.61073 15.804422 -27.810371 1.2857193 4.5605893 22.831774 12.030962 -2.1957343 -3.3742409 -12.981862 37.795948 28.998537 -15.421354 -24.559534 6.150506 1.2473893 -16.436003 8.826687 12.40163 -0.6405492 -5.117063 -0.19373623 9.683636 9.157453 23.600027 22.558767 7.328757 -5.634723 -9.743973 5.6001115 10.600882 4.32164 -0.37252668 -1.0728587 -15.941011 -11.951201 12.526388 27.846682 4.17712 -0.58499426 11.89351 5.196008 13.01215 18.266874 4.1570063 -6.4414525 -6.5904894 -1.7631856 -1.8083447 14.883386 -15.993868 2.7837074 14.594778 -1.1009101 -1.9635235 1.0376053 -14.496274 10.959348 -23.56572 -9.316505 -11.8478155 5.526394 -10.731045 10.860398 0.2919445 12.306639 -15.654754 -6.233 5.5307536 1.1236451 22.310219 -3.5050836 -12.094691 -0.9192918 10.794278 0.688695 -3.8470683 -10.311641 16.29128 -6.0685577 0.68533075 -5.6719117 -12.264466 3.1846778 22.253958 11.592943 -0.03987468 10.95514 -4.242763 9.9058485 13.548552 -21.194973 0.77369684 1.8131118 0.36302802 -14.208254 -2.6165159 -1.3472804 6.3034263 -1.0757382 9.111555 12.634999 21.473637 -11.615336 -0.39495456 1.2716097 12.640743 7.8333993 31.821033 8.216355 2.2400382 -7.893287 -1.6618245 4.050549 -8.206025 -4.226795 -8.702371 7.4176865 24.374 -7.851106 -4.5553718 -4.765953 16.337923 -2.6386626 28.307863 -6.0093737 28.586714 -16.029455 -0.23633169 -27.644499 -8.013025 -0.13184772 16.765858 11.07931	UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alaninate(3-) is a nucleotide-sugar oxoanion that is the trianion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is a peptide anion and a nucleotide-sugar oxoanion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine.
122312	6.3673105 6.1497416 -1.559996 -4.9012685 -4.8392444 -10.343248 -3.6080182 1.9688585 2.2764843 9.260488 5.509732 -10.307147 -2.9036896 9.407598 1.1909904 1.9044333 9.607258 -3.970457 -13.494262 7.0550838 -9.386323 -11.751987 -8.727943 -4.792521 -10.885742 4.41402 3.6546047 16.533548 -1.4882317 -7.870067 1.4393873 1.3725847 -1.740366 9.684573 14.476911 0.72545487 -3.823214 6.727994 -6.7930903 1.8589664 -8.116614 0.13920447 9.07311 -0.87758875 -5.6285753 -2.566701 2.5390096 1.4085419 -1.5599366 9.955304 6.6605635 -4.5672364 7.267769 -1.5826707 6.1929493 4.5494294 -0.181995 7.7213736 -1.3616498 -1.9041784 6.3288374 -10.334133 -0.9381616 14.770042 -5.3813133 -2.4619546 4.189006 6.726716 2.055652 -6.1852493 -5.166889 5.506886 -9.8476925 1.649282 2.848326 -6.448238 -6.701717 9.580409 3.340973 4.957967 -5.7351675 -1.9775567 -2.0365932 10.074971 2.995514 -9.88997 6.82171 -3.2663689 14.746192 -4.956886 4.8524923 -1.2255491 -2.4930694 2.1480515 -3.5704455 5.679499 0.32192254 1.6367573 -4.574972 -3.1272662 3.4167867 -6.421515 -10.946726 -0.25019673 7.2337418 5.2945404 -10.249134 -5.0993524 -6.6651487 10.190355 -10.618736 1.701643 5.917536 -0.76102716 8.129648 -8.63463 -0.60369885 2.9716918 8.585276 9.847819 5.8024497 3.8527408 -7.304455 -2.087753 6.6276555 -13.813004 13.551702 7.555806 -8.469024 7.4717455 6.4602847 2.8090386 -11.985226 4.994806 11.32611 0.9721922 6.5439873 4.100387 12.303156 7.5766044 -8.441248 1.9134423 1.5437686 4.976374 5.5914817 -6.4381814 -9.177427 8.294054 -7.5856047 1.2736793 -1.36568 -2.1221426 -9.861266 2.8083675 4.4862156 -2.5587933 10.58471 6.999025 10.054114 -3.5601294 -11.668131 1.0883834 -7.5097203 -5.8956375 -12.12134 -3.2166684 14.086122 5.446882 -9.169637 -3.3621 -0.81075853 7.292084 1.8236152 3.2723827 -4.294262 -4.117666 5.451035 13.622265 -5.638836 -1.4104819 -2.3066926 5.331641 -8.809852 1.8473366 6.1034403 1.4454594 -0.6739498 -3.345715 5.0874596 6.148827 8.946512 10.09343 4.395498 -7.491948 2.7774563 4.355607 6.7051783 2.7832963 3.7384737 5.1530924 3.2791402 2.69879 7.1447387 8.92525 5.1836205 2.9568057 4.3098745 -1.0358775 3.5225956 7.5238247 1.9691898 -2.2957773 -8.050614 -6.6172276 0.20042463 4.684866 0.3152149 -3.2586768 1.3581178 -2.6015425 2.170837 -6.6110573 -4.69855 3.1502218 -3.7680757 -8.377429 -8.853172 2.7650757 -1.488433 8.074677 2.8977768 0.054078132 1.6042346 0.9618914 2.0360124 3.2027102 7.725761 0.67658025 -2.4523013 -8.758892 -7.949862 -0.80924845 -3.5190408 2.8956676 -2.974766 -0.31289306 -2.5833135 2.6368985 -3.895547 -6.7663274 5.763985 1.5136966 -4.770748 4.8249183 1.0758976 8.433469 5.9900627 -6.5073943 -1.9269931 5.415134 -6.263612 0.070532605 -3.668213 1.0051873 -2.7319405 -2.4986975 3.7751646 -3.2019844 7.024546 -2.214724 -2.1744115 -3.4469972 -2.8133314 4.794018 11.764768 2.0780241 -0.94639665 -4.150151 -1.2832239 -6.7254767 -8.099583 -3.6346717 2.6823823 0.51998615 3.1348336 -9.473954 -12.200821 -3.60274 11.222636 4.259519 3.8145857 -3.631455 16.078606 -1.5983948 -5.6234894 -15.949777 2.0302043 -3.161506 4.2664847 5.9480405	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid is a steroid acid that is 5beta-cholestan-26-oic acid which is substituted by hydroxy groups as the 3alpha, 7alpha, and 12alpha positions. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a steroid acid. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate(1-). It derives from a hydride of a 5beta-cholestane.
443292	0.32631716 4.866309 -4.3110843 -4.2557387 1.7393137 -1.774833 -5.6761856 4.39509 -1.3051865 1.2792298 4.605571 -6.681504 3.19048 12.16308 4.2316794 -3.173095 3.6165056 -0.2649935 -9.415739 2.4495673 -3.919051 -3.3735657 -0.9764448 -5.3004484 -2.084169 -0.46522135 0.08241543 7.429804 -3.479252 -3.911789 0.66311336 1.3824164 3.9768043 5.264235 1.5429896 6.1999826 1.6439474 2.3052568 1.2663397 -2.1219852 -0.3407218 0.35083252 0.60748833 -5.081444 -2.4821582 -1.16728 8.615667 -4.38542 2.4813788 3.6591895 4.4384933 -1.3186654 4.613329 5.8859596 -0.8681451 0.10020108 -1.3664525 -4.177583 -4.2706385 -1.438327 -0.64077765 -2.6783848 1.3670399 3.8825366 -2.7172797 0.5809826 -1.4675392 3.242113 -1.9357582 1.6690907 0.84883666 0.331708 -5.6462016 -2.564246 -3.2136781 -0.57226926 -5.606793 6.107543 8.023286 6.8887606 1.0503101 -3.2804084 2.443935 2.6347177 -1.8922142 0.3776682 1.6668555 -1.5128667 7.5187697 -3.2014534 -5.8761044 -4.052942 0.42249858 -0.04911706 0.30103952 2.8375049 0.40179795 2.140369 -3.2792792 1.0398945 -0.2950036 -7.713756 -6.3895783 -3.1560273 2.6916523 0.7623175 1.2908536 -2.7641327 1.1758238 0.5803426 -4.0287766 -2.0586083 -6.3900447 -5.0997424 3.914974 -4.6638017 4.3932996 1.5584488 1.5929011 7.0838804 4.68665 -1.4827412 -6.222646 -2.4186006 7.9530916 -7.7558985 9.760161 1.3788328 -0.012561256 3.486201 4.934805 0.73833674 -8.839485 2.5264213 8.925894 1.5241666 -1.7685511 -4.1170197 5.792206 7.909141 -3.5105546 -1.3616107 -2.3236694 4.7807274 6.9406033 -7.7872505 -2.3123527 3.6343248 -9.179049 0.98169035 7.247625 -2.65659 -12.999877 1.905809 -2.5513232 -2.8462863 4.4319477 2.2074916 1.3655795 -8.74199 -1.238183 1.0236926 -6.9805284 -3.5853612 4.9752975 -4.485391 8.970493 5.965146 0.20166396 -3.2313902 -1.770785 -1.6725713 8.418243 -0.8603461 1.6068947 -3.5601976 3.847734 0.70718163 -3.467579 0.60761565 4.859252 -1.548137 -2.5659838 -3.6663158 5.299401 -1.9950496 -5.3248878 3.9162173 -0.86990565 -0.11616241 10.401107 0.08972792 -1.1508758 -2.0336711 -2.8218222 -3.418484 -2.1098602 -3.8568578 0.1642774 -2.7688723 2.174426 -7.587885 2.4709659 3.400579 -3.2940059 2.80617 0.24330452 -1.5242896 7.835749 2.993676 -1.3705208 7.9382706 4.352639 5.0294437 3.2803667 2.2503638 -0.38764712 4.757167 -1.6921581 -1.7397984 1.7741927 -11.120867 -6.748148 -1.3543156 -6.8837028 -1.30351 9.331832 -6.062111 2.3905897 -5.892027 -0.016791672 7.518451 1.4970598 -3.9701116 -0.27337253 2.4555845 -2.2457728 -0.3142464 4.2338247 1.1599673 1.9081008 -5.5266814 -3.037308 -0.9543336 0.57265055 -0.22233574 5.2846994 1.5421739 -2.5968778 1.6598837 1.0472645 4.2910314 4.948497 -1.8589584 -4.783251 -0.25348735 4.2862916 -4.986769 0.9323635 -7.0985317 0.51782763 -3.0820246 -6.1959 4.9566245 -5.7459407 1.7305876 -1.5871024 1.5478452 1.1668694 6.554338 2.4069033 -0.06666263 4.4378166 7.3228326 8.441347 -7.4210534 4.8729887 5.726302 0.15761408 -0.46801928 -6.2437263 -6.593658 -4.7123375 6.5093975 5.1482477 -3.5550306 4.558268 0.36631578 2.991525 -3.235752 3.9775834 1.9603873 4.6621184 -2.92316 0.4402969 -5.078419 1.1322049 3.1859438 -1.6173474 0.33410412	E3040 is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by a methylnitrilo group, (pyridin-3-yl)methyl group, methyl group, hydroxy group and methyl group at position 2,4,5,6 and 7, respectively. It is a dual inhibitor of 5-lipoxygenase and thromboxane A2 synthetase and exhibits anti-inflammatory properties. The drug was being developed by Eisai (Tokyo, Japan) for the treatment of bowel disease. It has a role as an anti-inflammatory drug, a uricosuric drug and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of benzothiazoles, a member of pyridines, a secondary amino compound and an organic hydroxy compound.
46224536	11.909672 25.907677 2.5740488 -9.124636 1.6161286 -32.924606 -6.5726504 14.626719 8.255521 21.011856 19.954994 -22.182196 -3.8362153 19.077766 6.895432 -5.0072308 15.958868 -5.952645 -43.297607 21.565126 -28.440954 -26.721369 -27.96976 -17.320932 -26.865925 9.887994 7.514869 32.741344 -7.446729 -20.744656 1.9643377 2.9444304 0.47086143 23.33693 31.974422 7.1873627 1.0704168 21.417076 -6.8508763 3.5860255 -19.148932 2.4518127 4.574809 -7.5202312 -21.255507 -2.2851415 10.619 0.6758909 -3.860788 17.52664 24.974087 -5.126037 16.836382 8.089613 21.86132 1.2927773 4.4415903 7.7220664 -9.681711 -14.03835 10.453159 -20.063997 10.811645 28.201668 -10.898826 -3.7919843 9.912378 7.7710657 6.4336624 -1.2105802 -5.2216563 12.642331 -28.152761 9.092754 2.9357119 -3.1152465 -22.50511 17.888662 9.136577 11.177508 -12.584137 -10.706815 -2.2938955 17.472393 4.843978 -12.484236 19.175995 2.3962379 29.244864 -14.155442 -0.36332887 -5.772521 2.8062537 6.4990296 -8.848719 6.871468 12.9154625 -0.7870517 0.2387093 -0.28900975 12.159918 1.1417098 -20.68854 -1.9632436 7.8147726 0.4554124 -9.795735 -4.801708 -0.5197166 29.582588 -26.804247 -4.0996637 -5.529554 -2.7979302 21.795979 -11.0726595 -4.4203033 3.2336996 19.708542 20.96351 19.746233 3.2116697 -31.072126 -2.0795224 16.74546 -30.85173 39.195568 20.09961 -11.619938 26.15845 16.680162 4.812489 -28.62516 22.119814 34.777683 0.74563134 12.649769 3.9669342 35.95979 22.743687 -8.70725 -4.282172 6.101485 21.161726 28.683855 -26.065054 -13.691619 31.475912 -28.078371 4.652286 12.744961 -1.200113 -31.053568 7.164815 -1.2113744 2.3860776 27.234392 25.18117 30.111897 -15.620683 -21.743685 1.9686 -28.873352 -13.982165 -5.3211193 -13.423499 41.31853 13.400453 -21.050497 -6.0711737 3.737706 16.701498 13.972697 -4.466922 -2.7803276 -10.0226965 25.833624 21.667274 -5.4222503 -3.7438388 -2.4574862 3.2681572 -13.862169 0.09681025 20.086143 2.06906 -0.6627213 -6.9866548 7.1150846 2.4805703 23.269491 18.79812 8.612606 -13.236652 -1.2041432 11.836271 9.205531 -2.4177687 -0.20195748 1.8900187 -2.2038107 -6.540273 19.480759 23.027548 8.4934225 8.502844 5.1036887 -3.9537268 14.616569 19.131353 8.043158 0.9441154 -8.015454 -0.29816794 0.7928807 17.589104 -3.8282816 5.298787 11.425427 -2.4987867 0.42318422 -16.677965 -10.451244 9.612093 -16.272568 -18.76557 -12.6325035 4.25962 0.4655478 6.174966 0.92564046 11.220589 -3.6227255 -3.2008107 2.727159 4.33939 21.787682 -3.156783 -4.52752 -14.634041 -1.362227 -0.23736782 -4.498691 -2.877603 8.836321 -1.7276919 -2.3246734 -5.0440373 -6.72474 -7.841416 18.613205 9.348324 2.289101 5.882217 -2.5086162 16.533077 8.81822 -25.022377 -5.309773 3.7360494 -9.312313 -6.904156 -8.843386 -0.9234482 2.122534 -6.178309 11.962679 0.64298934 15.474726 -7.782966 -0.7149441 3.074067 6.8990936 1.119851 33.593296 5.670855 -3.5315144 -16.801737 -2.2007086 -4.067112 -5.1249027 -9.997119 -5.3786197 2.2442858 14.378948 -19.793667 -13.663583 -8.280309 19.701334 -1.9389796 16.243431 -7.286554 29.161469 -8.74995 -3.8815134 -31.329445 -3.036844 5.5714126 9.080148 11.770635	3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,24-trihydroxy-5beta-cholestanoic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It derives from a 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid.
28094582	-0.24701044 0.71395487 2.1059787 -7.4576483 -1.7651951 -6.779371 -1.2107646 3.3607917 -2.1867235 1.063383 5.7868996 -5.920286 -0.6122403 2.9922535 1.470255 -2.964415 -1.0164957 0.18564367 -5.933411 3.5055752 -6.8402843 -6.8242693 -5.1819634 -4.943727 1.3752446 2.5483866 0.9978603 2.3812757 -0.2885516 -2.3226469 0.1710571 -4.3672547 1.6465358 0.29519266 0.6594645 2.6282759 0.0927304 1.672385 1.3032788 3.7045283 -3.6256216 -5.566187 -1.8561064 -2.911732 2.5785606 2.6488197 4.6406264 -2.0713584 -3.2396731 4.366188 6.794615 0.96312 2.1930337 5.7773266 1.0313195 0.99569184 0.8409349 -1.3701252 -3.0341752 0.28824115 -0.18965432 -1.7853446 -0.9219415 -0.72435147 -1.773087 3.6563048 2.5860677 -0.74936384 -0.9973469 2.8941245 2.4883044 -0.5529129 -3.703878 -2.866014 -5.669006 -2.213313 -1.7777215 0.9139217 4.3024225 4.731135 -2.7531197 -2.4444463 -1.3062791 -1.1318481 3.5042186 -1.6821489 2.026766 3.2449315 2.3743823 2.5744267 -1.4159355 -0.18333365 -2.6455662 -0.60202503 -2.1438844 3.3137414 1.9918865 1.1880337 -4.5265675 1.6836778 4.1974487 -2.8384008 -5.2236505 -3.4396048 -0.58250535 -2.1936948 0.78962547 -0.6824174 1.0445077 0.22909857 -1.6068839 -2.085557 -2.109066 2.0522668 4.3040104 -1.628232 2.8611832 -0.04254089 3.452622 3.4813926 4.716275 -2.6222014 -4.4441934 -0.45026213 2.7679832 -3.4998472 3.2129467 5.0669675 -1.0085304 -2.0040433 5.809704 0.4129297 -7.3624306 3.0934708 6.247043 4.5879965 0.17906186 -4.9588575 6.6567383 1.1206952 -2.136425 -1.0960828 -0.82872784 3.8755693 7.3003745 -7.452356 1.2146373 2.7409828 -2.0769145 0.926111 2.5928526 -0.20169163 -8.743462 -0.91997516 -0.6796775 -0.026553385 6.943062 0.9751517 -2.3944902 -0.750054 -2.1952806 1.5927104 -1.4142429 -4.1437674 5.0761995 -6.8712697 6.5226684 1.6938132 -1.9985318 0.6588582 -0.04221231 2.3502195 4.222766 -4.1096497 0.9570766 -2.0213082 6.193784 0.9463498 -3.5481236 -3.1461315 5.3802643 0.06432328 -3.9798312 -0.7336296 1.4396106 -2.1584494 -3.9907162 5.8008456 1.1961929 1.8597101 3.9273021 3.3136103 -0.3546285 -0.64435434 -7.158113 -1.5602239 -0.7176106 -0.4911136 0.25126353 -1.2567332 -2.8103662 -6.0083904 1.5584499 1.7504846 -2.3267307 -1.4810269 0.5602733 0.40504614 1.8076105 2.8070922 -1.7484056 3.8678555 0.81735826 3.8609385 3.2638245 -1.1060603 -4.282921 2.5745218 0.5264421 0.7223473 2.6291718 -0.16145924 -4.535496 2.086782 -5.583494 -1.2245768 4.9995046 -2.9698253 -0.16199946 -1.4285351 0.5018995 6.543622 -0.5672531 -2.1961145 2.0765028 -1.5642216 -0.36428648 -0.17975092 1.0641727 2.3790703 2.9823806 -2.397008 -3.658435 -1.5745304 4.427705 -1.9286541 1.1530056 2.2390816 -4.353508 2.1465714 1.0670891 5.365198 3.324172 2.2020092 -5.407194 -1.6313895 3.2680972 -6.427798 6.392612 -3.004128 -0.034748234 -4.149206 3.323296 0.49380308 -1.6521041 2.1802845 2.909636 1.9802057 4.6578293 0.821016 2.4767478 0.1957243 2.0731778 6.9124722 8.031998 -2.8888505 2.9295025 1.8946023 -2.0495462 -0.7911959 -4.6729984 -2.9099133 -7.3692718 2.169918 6.5931115 -2.140033 2.1991742 1.7241127 3.8152795 -0.04407491 6.3182354 0.2947159 3.2655509 -4.4142685 0.86625326 -3.7880347 0.21812922 1.417707 5.147764 2.5198529	3,5-diiodo-L-tyrosinate(1-) is an alpha-amino-acid anion that is the conjugate base of 3,5-diiodo-L-tyrosine. It has a role as a human metabolite. It is a conjugate base of a 3,5-diiodo-L-tyrosine.
46195832	1.8509301 7.4515 -10.178483 -5.5389223 -3.5742588 -9.660066 -8.103854 3.3553107 -3.6892917 8.327933 7.070445 -11.174435 3.1449752 6.5233364 0.75971496 -2.198857 11.694452 0.3988075 -14.572764 10.816374 -6.346314 -8.961534 -8.096511 -15.299818 -4.924739 -0.6045444 3.2229307 15.452205 -8.154789 -9.593596 -0.9137528 -1.0081576 6.1404004 17.093473 6.333327 8.672902 0.21298334 2.80274 0.6240501 4.564823 -8.213983 5.258507 3.788108 -0.2037357 -7.559481 -3.8672037 14.892531 -11.638953 -5.96383 2.20327 13.451857 2.299635 8.882624 7.6800447 5.248678 6.0830035 -3.7438402 -1.681483 -3.7386787 -5.83353 5.7896023 -11.582814 0.90713435 13.67833 -7.419173 5.119597 4.7517977 5.39333 -3.0253425 8.56279 4.0625525 8.418395 -14.847529 -4.4815683 -5.660141 -7.0283256 -16.946869 8.772542 15.8438 13.98338 -5.1584682 -10.817817 -1.7048414 10.200532 1.9190209 -3.1209252 2.292202 5.315702 23.386137 -6.7146816 -9.944716 -6.3959556 -1.6873966 13.97857 -8.584619 7.002064 6.9123735 -4.5208006 -6.012032 4.306763 9.184703 -11.556769 -15.935993 -4.6073604 6.741613 -2.146021 -6.091824 -4.6772366 -2.3460877 12.761503 -6.2548633 -2.890739 -13.926763 -4.409919 7.076647 -4.636536 4.937733 2.841416 2.9129474 12.551766 4.6653056 -8.810025 -8.12354 -4.1207433 11.957503 -12.452604 22.590906 8.907558 -0.79384893 14.404608 9.804326 1.4060936 -20.459494 14.300417 18.02473 -0.39085236 1.3467118 -1.1418109 14.509255 9.735598 -6.6823907 -3.4808288 -0.53871083 7.2332087 17.451088 -15.877008 -8.793159 16.978882 -14.21614 2.190748 7.88886 -6.1454873 -13.334668 4.214315 0.18803519 -1.8912663 12.71753 6.3381586 6.7379756 -12.714282 -11.1126585 -1.3595139 -19.356691 -3.6166975 1.1636913 -13.43211 29.114609 13.143201 -7.565982 -7.818186 -1.8051549 -0.04013463 18.103306 1.0919458 1.4319994 -4.8483977 12.235361 12.765573 -8.723218 1.9125727 8.608439 -1.6533546 -8.297992 -6.477736 7.2637663 -2.5528438 -7.1404634 5.5775523 0.087813646 1.4300584 20.646883 2.5557058 8.548703 -2.9510098 -9.5646515 0.10675588 5.501548 -2.6599064 1.239569 -2.1256776 -2.4811373 -17.11134 7.023503 12.845697 -0.7686375 0.85641754 5.1692276 -4.272425 9.881084 6.8733554 3.8115158 5.0524077 6.267276 6.004784 9.990335 9.718639 -8.590792 -0.3451638 2.632546 0.16677864 9.21786 -9.5475445 -10.21995 -1.7569975 -18.307987 -5.5086637 6.493333 -4.92056 -4.195815 -1.5594046 5.460386 10.036351 -1.9793336 -4.3358254 -0.60664994 8.194247 -0.44711605 -1.1364529 -0.34860635 -1.3279371 3.5179057 -11.005168 -4.835679 -1.232108 -2.631964 -4.9779515 10.178009 0.4738002 -5.830307 2.449826 11.264177 13.23783 3.8164642 0.108186826 -9.617233 5.647825 9.606335 -10.509985 4.9210906 -10.026839 -3.6153233 -7.475372 -11.443865 -1.638601 -7.3784633 -4.81214 1.2954476 8.712602 9.568646 5.9694858 -0.11931696 0.24101566 8.613142 16.879463 13.908389 -12.676774 -2.387824 1.6723987 -8.2841625 -3.8002906 -15.872513 -6.6735168 -9.192565 4.022373 7.027127 -7.624686 5.310307 -0.0745118 4.0003743 -1.7993335 12.634969 -4.83998 11.393296 -2.7434402 3.4516237 -18.720072 3.955384 7.5532503 4.7804766 7.2168055	Cefiderocol is a fourth-generation siderophore cephalosporin antibiotic having {1-[2-(2-chloro-3,4-dihydroxybenzamido)ethyl]pyrrolidinium-1-yl}methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively, developed to combat a variety of bacterial pathogens, including beta-lactam- and carbapenem-resistant organisms. It has a role as an antibacterial drug and a siderophore. It is a cephalosporin and a carboxylic acid.
5377022	-0.4363776 5.836164 -1.5931039 -3.5531368 0.9963285 -7.4914303 -8.168992 2.4982405 -5.8098073 2.3939285 7.594877 -4.52524 2.6569026 3.7464314 2.9772518 -1.6142607 1.9778105 1.2253256 -7.7103276 4.2914286 -4.2482824 -1.0527742 1.0295693 -6.4890265 -0.06794414 -1.128331 0.38788068 7.426961 -1.8216231 -4.4801435 -2.5213797 -2.3960836 3.0374446 2.1626887 0.6502783 4.7163987 5.339128 1.1357349 0.82817256 0.9209174 -2.4274688 1.7257161 2.2782087 -4.1244025 -2.1132429 -2.5076494 6.263621 -4.4929705 -2.5030756 0.7277363 6.5582857 1.5087432 2.0419996 1.6749666 -1.9537386 -0.92007047 -4.152011 -3.8868506 -3.3329456 0.7970389 -0.1385841 1.5788736 -0.36319888 1.7301435 -1.1656244 3.5648065 -1.0412297 0.1961152 -0.24048485 0.47273564 1.124888 3.3736236 -2.0243309 0.7127759 -2.3296309 -1.5636402 -4.0970254 4.7216873 5.3759594 6.9297957 2.5577092 -3.0698245 1.3313295 -0.5394361 -2.4724994 -1.9950976 -0.7653321 -2.376779 5.6477346 -0.8082294 -0.78802705 -6.401302 1.2176698 2.3238354 0.4676999 -0.00913173 -0.8068882 -0.691398 -8.189217 -0.2784249 -1.1927842 -2.2716074 -3.7350707 -2.3134964 1.7924443 1.8724658 0.3177711 -4.4028883 2.1079483 0.843115 -0.62572134 -4.978207 -5.058202 -4.0953126 4.6292915 -2.7742043 3.6188521 3.8599787 -0.4020774 4.2988725 1.0823083 -3.4579415 -1.9340804 -1.8595738 6.665215 -5.1003304 2.769989 4.5834136 0.36434972 0.527435 4.0469494 -0.72855026 -7.1687355 1.8725287 3.7955768 2.9369433 -2.8877914 -5.8125224 0.28338572 3.9620771 0.2653292 1.410968 0.6496121 2.1669126 7.6254086 -7.858385 -1.9710444 1.965913 -4.5307703 0.63672525 6.9904065 -5.163021 -8.184455 1.8872054 0.3397121 -0.3946785 1.1460227 -1.1556077 0.73644376 -6.524212 -0.76254785 -0.6102348 -1.5213904 -2.1866035 4.9584236 -1.6208371 8.609147 4.416089 -3.4819613 -3.2155826 -1.3756748 -0.19736287 5.116752 0.17054959 2.9128513 -3.5259285 4.2225833 -2.2434072 -5.5319204 -0.6577679 7.6031446 -0.4773627 -5.742657 -1.9820001 3.0540946 1.1496778 -8.076861 1.5396721 -3.1827304 -0.6451119 7.770463 -1.653314 0.061493758 -2.3423154 -3.5250237 -0.8137713 6.0476604 -0.9154012 -0.11508201 -0.42490143 1.0857882 -8.182121 1.6011113 2.114252 1.1261075 0.30362272 1.2942879 -3.0480578 6.568152 1.1070383 -1.9572301 7.0436993 3.785045 0.07751916 5.158861 0.70782346 -2.609576 0.124646135 -0.88573605 -2.65506 3.2185683 -5.5638494 -7.3273997 -2.549063 -4.995298 2.8497403 4.3916693 -2.3528166 1.6457613 -1.4757861 3.0034184 8.723692 2.6153095 -1.855814 -2.577632 -0.9182418 -2.855764 -0.4526342 -0.94210374 -0.77483475 -0.7266572 -3.825947 -1.6796619 1.1688173 -2.1927705 -1.5794507 2.2421665 0.8235717 -5.270041 2.7698998 1.6384281 5.9210377 2.919475 -2.0610132 -4.2630033 -0.98557365 4.2390933 -1.3963063 0.2480188 -5.9534583 -1.1629175 -2.0658257 -5.64797 1.8351839 -6.254107 -0.8815506 -0.6578076 0.9646635 0.6278654 3.0469885 1.4174293 -3.0030165 1.4374672 6.68976 6.0800357 -3.7662733 2.5420728 6.919055 -0.5851592 0.09759125 -7.690933 -4.3666215 -3.577056 6.137826 0.6487234 -0.41962877 4.774432 -1.157278 2.6438913 0.15504012 0.92520857 2.8894577 2.7585177 -2.1964128 2.4620197 -1.7328031 1.8651677 1.6519324 0.975086 4.025458	4-chlorochalcone is a member of the class of chalcones that is trans-chalcone substituted by a chloro group at position 4. It is a member of chalcones and a member of monochlorobenzenes. It derives from a trans-chalcone.
71627150	-7.011458 3.2282832 -15.083722 0.7248005 -5.591118 -10.329803 -7.6578364 7.3669505 -4.711855 3.3562758 1.495159 -17.47998 0.27220052 25.357798 10.019587 5.634018 14.787744 2.761835 -26.686956 5.908138 -17.631207 -4.887441 -0.35502055 -13.245403 0.46996585 1.131209 -10.936085 22.927364 -2.690935 -1.4986945 -2.3123531 -2.688854 17.499866 9.429603 4.847035 5.3145223 -3.9692206 2.1576343 1.0792788 -4.812855 -2.0726035 -6.6738796 -7.8787007 -14.957034 4.4696684 -6.5995264 18.02624 -11.28665 1.3859465 8.046501 9.312248 -5.273634 12.714182 17.640556 -0.89856464 5.1491795 -17.07539 -6.8731723 -8.095787 -3.702762 -3.7056324 0.55727065 -4.323985 -2.9132767 2.261498 0.7773118 4.49684 1.9916134 -6.147855 12.376189 9.593422 0.90313256 -1.3757693 -2.5960667 -0.70785177 -12.893645 -6.60094 13.0585 33.974922 9.266098 3.6330287 -13.503831 -2.9983854 4.78953 1.8021185 -10.401146 4.129534 -5.9010963 26.085052 -11.149598 2.6373062 -12.705663 -4.8053336 -6.8494053 -3.7452874 12.931867 -2.9745188 -5.140145 -3.9457033 2.9682133 3.5988638 -17.476818 -23.204985 -9.152535 14.6115 3.7064087 -0.037141636 -2.6803656 3.8027859 6.689923 -13.333629 -2.010912 -5.225374 -2.3818982 18.682041 -8.319169 1.3658805 -6.2286763 16.220064 16.602108 5.9632387 -3.9232106 -18.896301 -7.7049894 19.440102 -17.143122 17.02541 11.0597925 -9.00626 16.728315 7.5208235 -8.262706 -26.050459 1.99657 25.398138 12.269888 6.8886666 -11.140884 8.54873 16.671167 -11.744603 -6.480756 0.6162069 17.970592 16.607521 -4.719669 -6.9997234 11.033966 -18.930822 -1.8172343 8.018061 -11.72667 -37.61185 0.5874695 -3.3416858 -3.9772892 16.826769 -2.520714 -7.409294 -5.9474707 0.6203186 1.0075694 -15.586681 -6.0190773 11.21565 -9.7559595 16.47899 7.4586587 0.04960237 -12.5628805 -5.127276 4.005425 19.218718 -17.56911 10.842357 -7.265336 2.1931603 3.8881736 -6.8838506 11.051515 9.357473 0.28873265 -9.878074 -12.602871 14.467714 -8.173165 -14.703424 6.5025187 2.1645224 2.8687754 16.11666 -2.3959696 5.673098 1.1225151 -22.97032 1.3203197 9.240668 -10.529687 -2.8181596 -3.5479898 7.3603334 -23.686321 17.33793 5.47985 4.6894994 0.33664316 -6.710333 -10.687764 5.666066 6.2030225 -12.207132 21.922794 4.7234654 2.352547 19.193985 -0.28248298 1.8378402 1.4807354 -5.749909 -4.2043033 14.461304 -24.56821 -8.156788 -1.601493 -13.523163 -6.1091223 16.461416 -20.99403 8.401754 -14.806734 9.3976965 10.024443 15.5123205 1.772192 -2.6542337 -2.1073866 -6.102543 4.6951566 3.7383952 -3.8126402 6.3500857 -30.73706 -13.581561 7.040522 -0.5325091 -4.3090744 14.628823 3.2408233 -6.600221 8.427916 7.4826107 17.309072 17.319777 8.149862 -12.1491375 3.3584507 12.938553 -24.302845 7.4826965 -13.133465 -5.098381 -7.1042614 -11.107287 1.7331336 -30.479855 -1.1224691 -4.292809 4.7873697 7.3883624 10.120275 9.525937 -11.685575 1.407929 33.908634 24.371868 -14.353562 9.247945 13.432519 -7.7652864 -10.771914 -32.060528 -21.706715 -24.969831 7.7410145 12.551271 -21.769438 -1.0300494 -6.1235366 16.134487 2.375412 -0.42132777 -1.4337405 22.853079 -13.37753 8.772243 -11.391654 10.565301 1.9659535 10.4472275 2.4761994	Bastadin 6 is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol. It has a role as a metabolite and a calcium channel modulator.
9884685	1.5720372 8.996717 -2.9174104 -4.2707214 2.4247346 -5.67087 -13.38153 5.4920816 -3.7780337 4.3165574 9.027808 -8.752891 -3.0187554 14.209423 4.331481 -2.890765 5.529175 1.7953498 -10.957819 5.554775 -7.429531 -0.9230862 -5.3800664 -6.4862843 -2.3394318 -1.590081 -2.6372118 9.1850195 -2.310105 -3.1245813 1.5431839 1.2281052 3.3683455 5.511384 3.28539 2.3105907 3.780553 4.4927726 0.9344148 -5.8851037 -3.2268512 0.7733504 1.7656695 -3.49875 -1.5578681 -2.964578 9.493281 -6.526895 1.5831643 3.788799 7.025041 -0.49945086 4.1722827 3.475389 -3.351159 1.6096606 -4.3550744 -3.7876673 -6.9827547 -1.5822318 0.8902812 -2.4851506 -1.0240866 3.8867662 -0.40700686 -0.3190764 -1.1895573 1.5038711 -0.60065395 3.5716555 -0.23945296 -1.5193683 -3.21981 -0.8341991 -2.2302065 -0.53592265 -3.4625883 14.170155 8.5901 7.2967515 -0.7210411 -6.3345103 3.0453477 2.6390262 -1.1537054 -2.1981618 1.1345967 -2.1339128 11.714814 -6.2953134 -3.185904 -9.935985 -1.7813057 -2.4282255 -2.1267688 2.0205357 -4.1446767 -0.6186793 -5.65209 2.2209997 -2.2047803 -7.630125 -7.422848 -3.5535774 6.496829 2.5348334 1.2419637 -2.5674844 1.5487149 2.8858123 -5.0151253 -2.3001688 -3.9646778 -3.2474926 12.7981415 -7.2689624 0.9913621 1.0591441 5.5342894 8.60884 4.5619087 -1.5474288 -9.159537 -1.266482 10.812342 -7.713715 10.584 6.416715 -1.2774944 3.0944345 2.839034 0.81563944 -12.048272 4.728883 12.457754 4.7149806 -0.45745116 -5.699612 2.86764 8.1949415 -1.9486238 -2.1894367 1.2050819 8.457585 9.1277895 -3.8977923 -4.512869 6.1289096 -10.170011 -0.09668824 10.421454 -3.8163307 -11.496745 1.484017 -4.968203 -0.20350128 4.280553 1.6537739 2.9516191 -9.1479435 -0.33773983 -2.489073 -8.533212 -4.2810707 5.5964947 -6.07353 13.4165745 4.72333 -0.6628971 -3.6664708 -1.5625556 -3.5853643 9.197281 -4.711326 3.9082465 -2.5652301 1.7756554 -1.5830009 -3.8427677 2.8923535 5.8475304 -1.0189192 -4.0156937 -1.8617792 6.4968443 0.11458973 -4.9683175 4.0112877 -1.5106014 -0.10508401 11.826315 -4.406555 -1.2290244 -1.2999318 -6.6414704 -2.392496 0.47970995 -2.942375 -0.64456266 -1.4390867 5.4237747 -7.280298 1.5025622 4.7249246 0.44751507 4.2918835 0.9532236 -3.1613963 7.160086 4.6307044 -0.8749546 7.6595497 2.970504 5.582599 6.404537 3.3136082 1.2013519 1.1562592 -6.6425977 -2.1781485 4.5610137 -16.51743 -7.126764 -6.6830654 -7.172909 -1.6630723 8.3344 -7.374434 3.335796 -5.4869523 -1.6838955 7.163651 5.0195518 -2.2571158 -2.2025464 2.2885993 -2.080883 2.735235 2.265114 -1.3887936 2.767882 -11.022944 -9.388033 0.784949 -0.9485313 -2.2569766 5.4834604 1.005334 -6.382857 0.62802553 5.3714857 6.1351724 9.805414 -0.71100944 -5.357502 1.4163575 4.907711 -7.3625793 -0.1064647 -10.850777 -2.9392366 -2.8389363 -8.539237 9.267128 -9.259646 -1.8523788 -6.547742 -0.03132254 1.5063336 8.307251 1.9451642 -0.8193188 1.4594948 8.363675 16.105131 -6.334647 3.9734037 2.8083823 -4.4161344 -1.2500792 -8.407777 -7.7567663 -3.7823908 8.36882 4.0285726 -5.260447 3.2798595 -3.052706 4.2045064 -2.5375643 1.176762 -0.35809857 9.027023 -4.4117093 2.3195195 -6.7910132 0.8072372 0.19183779 -2.6395001 3.2703	PI-103 is an organic heterotricyclic compound that is pyrido[3',2':4,5]furo[3,2-d]pyrimidine substituted at positions 2 and 4 by 3-hydroxyphenyl and morpholin-4-yl groups respectively. A dual-kinase inhibitor with anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a member of phenols, an organic heterotricyclic compound, a tertiary amino compound and an aromatic amine.
443080	-3.818147 4.729905 -1.7870952 -4.641392 2.0568545 -7.877419 -7.376817 2.7051377 -6.053758 1.7782594 6.472097 -4.57017 2.741505 5.04503 5.4565983 -2.691182 2.8437736 0.64987504 -8.778821 5.513385 -4.968701 -1.5526592 1.7543356 -6.614504 1.8379222 -1.7580049 -0.8352066 7.0616317 -2.5531702 -5.560173 -0.86198354 -2.3135593 3.0970273 3.388561 -1.7227232 5.8299694 2.8439314 2.736813 1.0107477 1.3803176 -3.616298 4.1134725 2.1311865 -4.6671534 -1.0256543 -4.4152927 8.884424 -5.238132 -1.9472662 3.8500051 8.123309 0.7401849 3.7764254 2.8716764 -2.2138598 -1.3627546 -2.3145812 -3.0972593 -6.2438793 -0.24253815 0.118378475 1.1351177 -0.7968936 1.1686321 -2.140042 2.8727334 -0.420876 -0.24971053 -1.7555718 2.659887 0.8097236 3.416807 -3.2226756 2.2692611 -3.6637552 0.12763388 -5.255625 5.4449954 5.4704494 8.619207 0.657482 -3.703299 -0.19442737 0.7460048 -1.4071581 -2.3343694 -0.4695135 -3.7573729 7.996686 -1.3827053 -2.7676725 -7.2255726 -1.485715 3.6024058 2.7338066 1.8449588 0.5526081 -0.5602292 -7.6992664 0.43675283 -3.717157 -4.037469 -4.8263645 -2.918008 2.2728643 0.55481577 -0.15040486 -8.342447 2.0537612 2.2868242 -4.6189313 -5.368384 -5.1758103 -1.6968917 6.0326757 -4.2017794 4.347298 2.7179885 -0.22222503 5.870545 1.4871912 -2.770631 -3.3599384 -1.1625172 10.566369 -7.2636776 5.375459 6.569994 -1.0640767 0.97553533 5.830514 1.1980008 -8.212632 2.7295206 6.097997 3.455254 -4.9618554 -7.1667933 0.38212448 5.902067 -1.7989906 -1.8202556 -0.78651416 3.3688276 10.67507 -7.1588764 -2.108808 1.1812391 -6.714945 1.8680487 10.917296 -6.3530855 -11.365369 3.2292848 -1.4956772 -0.74013114 2.6012435 -2.3834832 1.0505015 -8.973065 -2.6783218 -2.3495061 -5.779883 -2.4073653 7.049612 -3.8222957 10.3763485 5.2144666 -4.3550243 -5.399656 -0.6965326 -2.515226 6.128174 -0.72887117 5.804661 -5.058335 4.656052 0.83776706 -8.728202 -1.0181782 10.289124 -0.4440223 -4.733817 0.80782473 4.401172 1.7256998 -8.388731 3.157899 -3.6858058 1.0735599 7.725701 -4.8381667 0.18138215 -3.1497295 -5.8034005 -3.022716 4.2792444 -0.3461261 -0.44181663 -2.0188837 1.6424278 -11.328371 2.7095644 3.3214855 -0.52246 1.8780171 1.1728613 -1.063067 6.911169 4.527093 -1.8389213 8.441677 0.82130516 2.2111342 6.2647047 1.8635699 -4.483921 3.7655756 -0.96302545 -2.1915152 4.479323 -7.831001 -9.067301 -3.7858791 -6.8906474 2.1189091 8.196783 -2.154677 1.2147521 -2.759006 0.61377525 11.04575 1.1116874 -4.04236 -3.292931 0.95174295 -3.4922006 0.75001884 1.7787646 -1.3986872 0.93357193 -4.0324955 -3.4547198 -1.1537174 -1.3907789 -2.1204157 4.3910003 -1.2147881 -5.941357 3.800221 1.5906279 7.5359144 6.859303 -2.050959 -6.7542057 0.27330235 4.6123815 -3.1838372 1.6282012 -6.7710624 -2.1960597 -3.2156177 -5.1620336 4.7464547 -6.783542 -0.9251497 -3.1417575 3.2465932 1.0777017 4.606381 2.7943223 -2.721651 3.1975274 8.904926 10.956965 -6.50308 3.3194726 7.118941 2.2656221 0.61707914 -9.49508 -8.197082 -5.278623 8.95498 4.8229804 -2.1953905 6.1555405 -1.8640924 4.960397 -2.6575465 3.5220008 0.4402584 6.989803 -3.0892978 2.2185633 -4.430959 0.77611876 0.49887517 1.0514879 4.7974763	N-(2-methoxyphenyl)-N'-(2-naphthyl)urea is a member of the class of phenylureas that is N-(2-methoxyphenyl)urea in which one of the two protons on the free NH2 function has been replaced by a 2-naphthyl group. It is a member of naphthalenes, a member of phenylureas and a monomethoxybenzene.
42619	-2.1265814 5.339549 -5.688366 -5.027624 1.6794659 -7.501889 -10.147493 4.786871 -1.6788588 -0.4844518 8.769972 -10.378156 1.4435518 11.56398 3.7619004 -3.1818023 3.1508756 0.26195773 -14.0949335 6.79493 -7.0617905 -2.789041 1.2850041 -8.2266445 0.87162143 -2.4069753 -0.57564217 9.621853 -5.377543 -5.7800913 -2.0195096 -2.56156 5.396502 8.816181 -1.0190779 8.943256 4.7337966 3.083636 0.15611151 -1.2907729 -2.7956104 1.4304314 2.6381354 -6.5412292 -4.5820227 -2.9022274 11.6600485 -8.525082 -0.59710205 5.027776 7.202089 0.64218765 6.813069 5.293143 -1.3063865 1.4864125 -6.928956 -6.3942194 -7.4549446 -1.3122182 0.060977146 0.004246898 -1.0568879 3.2089162 -4.9026885 2.8853734 0.08822973 3.9442651 -1.5354307 5.2627473 3.4227648 2.3494086 -2.1944158 -1.758224 -4.3183208 -1.7884743 -6.77194 7.913418 13.936203 12.666166 4.1265945 -4.8195095 1.3435047 1.1275048 -2.6923227 -1.429253 -0.7018572 1.1764373 11.390351 -3.4321148 -4.8991294 -6.786225 0.28867617 3.1159155 -0.09398679 5.0519533 3.4012718 0.3928715 -8.588377 2.8858533 -2.1674755 -5.812422 -9.487109 -0.9634524 2.7356443 0.91420907 0.2740429 -5.7307496 0.93531144 3.4600115 -5.0737133 -3.8265862 -4.854117 -6.177079 5.817561 -2.9330597 6.1674876 4.2477374 -1.1653023 8.617149 3.5189016 -5.0693817 -5.9536963 -4.1704144 7.7826424 -6.055679 9.804255 3.4490077 0.8075093 3.062582 7.8032403 -1.4117486 -11.458087 6.0386624 8.667321 4.0149183 0.27619365 -4.5529633 4.4847946 8.315251 -2.7038968 -1.29622 -3.1542919 0.57902014 11.84044 -10.298719 -4.80185 5.705662 -7.8588133 0.22529843 9.665164 -6.2219152 -11.869317 0.3566621 -0.5641569 -1.6452514 5.7410088 0.43060482 -0.59374017 -7.7031198 -1.2101814 -1.4434481 -9.384223 -0.65586364 5.9905396 -7.418174 13.583225 6.450385 -6.0563345 -3.6302886 0.9259996 -0.9792401 10.836003 -1.6181943 3.465585 -3.903746 6.385559 0.7738659 -4.473366 0.60549617 8.967615 2.7653584 -4.745102 -3.4908636 5.404318 0.5367978 -9.774539 6.3918347 -2.2028723 0.9879117 11.734845 0.2557547 -0.30118245 -1.9928623 -5.3203864 -5.469504 1.2108681 -4.2869587 -1.5046961 -1.6713351 1.7705972 -12.974376 2.9624364 3.2876205 0.03858559 4.470329 0.25172132 -3.1787586 9.126342 5.3113728 -4.681886 9.268785 4.032326 5.748893 6.1990824 2.7833183 -2.3370082 3.3665497 -3.8978636 -2.312203 2.9401371 -11.887343 -11.303412 -2.6091943 -8.169392 -0.9950479 8.87711 -7.314782 4.371994 -4.685611 5.1984034 14.667601 2.5207562 -3.9633129 -1.1276668 1.9745476 -0.23170853 1.6016603 -0.66602796 2.7662134 0.5220411 -7.246171 -3.5684457 2.1340733 -3.7220895 -3.2443128 9.133875 1.6110147 -7.2188187 0.64546853 0.530263 8.0983095 7.388528 -3.6021895 -9.450596 -1.8432926 4.2129188 -2.7814066 3.1756186 -8.897486 0.7089589 -2.6795895 -5.2898717 5.1173544 -8.116715 -1.5546014 -2.7968843 3.014294 -0.2382982 6.914763 4.772451 -5.0196543 2.464122 11.660076 12.88256 -10.168954 3.6454396 7.2259407 -0.44799134 -1.6374097 -11.545073 -7.17898 -6.6515627 9.5332155 4.453899 -2.9270766 7.050602 -1.0123792 4.857721 -2.2778285 4.589501 1.4227357 7.256705 -6.9160256 3.326697 -4.741785 1.1831722 5.876663 0.7623146 3.883148	Pyrazolynate is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dichlorobenzoyl and p-tosyloxy groups, respectively. It is an obsolete proherbicide (via hydrolysis of the tosylate group to afford the corresponding 5-hydroxypyrazole), that was used to control weeds in rice paddy fields. It has a role as a proherbicide, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of pyrazoles, a tosylate ester, an aromatic ketone and a dichlorobenzene.
135398008	3.0542972 7.082837 -1.7691176 -2.476846 -5.1821656 -5.897161 -6.219689 -1.0562994 -1.8655751 2.310343 7.2851934 -4.095825 2.8958771 11.108809 2.9869945 -2.2736833 8.498107 0.6124332 -8.208929 7.119248 -3.4420393 -2.1539752 -4.0514545 -4.7943635 -4.8365536 -3.3932006 -1.3643305 11.189781 -1.0532665 -5.1647687 -1.8604568 -2.175368 1.9570472 4.8799753 6.7193794 1.1246336 0.94649494 4.5314856 2.057348 -1.2174728 -1.4162488 4.738962 5.0000114 -5.5630913 -0.35015562 -3.6478431 4.569193 -2.7751217 -0.5476555 0.6720816 8.52514 -4.4864397 1.8938274 4.8319073 -1.0891776 1.0780189 -3.9165814 -3.8226466 -5.211108 -0.3738703 0.08504428 -0.0341265 -3.9070296 8.677223 -3.2460706 3.5245588 -1.4123417 0.56279695 2.6371484 0.5466501 -0.94725454 4.4895415 -4.620085 -2.8201127 0.16048703 -2.9561026 -8.455889 12.378802 5.920062 9.86205 -0.9944601 -4.5312943 -0.7196357 6.775129 -0.4284532 -4.320451 -0.2338655 -4.548317 12.046109 -4.1526885 -0.14774804 -3.3890023 -0.32991537 2.496049 -1.7980016 4.642942 0.051232606 -1.3652356 -4.70881 -1.1685404 0.49465424 -8.566961 -7.678837 -2.7288957 3.0135674 2.630537 0.7894784 -9.468752 -2.293826 6.3858137 -1.5808917 -1.5310458 -4.371855 -1.5724679 8.532746 -3.9122427 2.1943874 0.32081187 4.116972 7.268337 1.6213692 -0.7097194 -5.3172183 -0.9893171 9.004958 -12.660745 9.179853 5.0324173 2.247869 6.5226655 6.8937917 -1.4690461 -12.446515 5.2766666 11.226498 3.9879882 0.54138404 -1.8404264 6.786514 9.014038 -4.2030787 0.93990666 -0.0041023493 4.854913 8.296916 -7.3093605 -4.4734335 5.0693736 -3.864748 2.096573 2.2969236 -0.14571239 -14.358293 2.959872 0.7973975 -1.2500647 4.150905 3.1799731 5.87327 -8.932138 -5.7590113 2.0976272 -4.5480943 -4.737101 -0.6065741 -5.8487163 11.916925 6.1282206 -6.0131984 0.8601945 -0.2508179 2.7944765 4.0754075 1.7013528 0.86979514 -1.6506121 3.0658193 3.7834954 -2.615088 0.5308787 5.186112 0.79039073 -6.757885 -2.4213192 4.5129714 -2.8796694 -9.579479 4.712247 -0.7565063 1.4168674 9.721472 4.4737406 3.1999717 -4.5314126 -1.9710004 -0.34978276 10.008027 -1.884828 0.9970438 2.0184634 2.588737 -4.986873 3.9926045 5.607751 2.9124322 3.6281366 3.4578063 -1.0239065 4.8953137 5.499738 -2.0027325 4.3883953 0.98942304 -3.1978073 8.22305 2.2720358 -0.8674915 -0.804841 0.7737982 4.0549417 5.486364 -6.019797 -4.700751 -1.6123519 -7.3197412 -1.7497813 2.4973886 -2.924246 1.6757878 0.22207409 3.2419147 4.8329735 4.1407466 -2.5640697 0.31539914 1.2507557 -1.1241579 0.903677 -1.4507105 -2.7826617 0.6028958 -6.6799045 -5.818176 0.30915493 -5.267098 -3.7483528 3.7555406 3.7600896 -4.3620415 0.34321052 2.6897633 3.3445697 4.297603 -1.3602142 -0.783811 2.4617643 2.7218823 -5.6003823 1.664882 -5.4455905 -2.9128134 -1.7431914 -8.013097 0.99268764 -8.040358 -1.3209242 -2.7602212 0.055298075 3.8441918 1.2697341 0.20473252 -2.8693216 2.4265058 12.133897 6.6930985 -3.7262263 1.4277607 4.153141 -2.065658 -5.289964 -11.437529 -5.0768385 -7.8174644 4.757395 2.3570325 -4.457236 0.8215953 -0.7749144 5.8296685 0.52516884 5.0872355 1.9569348 10.894533 -2.7821453 3.129718 -5.7149706 0.5171596 -1.5218947 2.555918 6.764503	Precondylocarpine acetate is an organic cation which is an intermediate in the biosynthetic pathway leading to the synthesis of the monoterpenoid indole alkaloids, catharanthine and tabersonine. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, an organic cation and an acetate ester.
440774	0.58150774 4.9192095 -1.2402121 -2.1325696 0.056875013 -6.3394284 0.9389112 3.669603 0.062256813 1.4640533 2.3520389 -5.0325956 -0.36140296 0.07391548 -1.5642052 -2.1117737 0.8430306 -0.13265035 -7.056443 4.624334 -3.610441 -4.723788 -3.9437387 -3.132157 -2.9392323 1.2541076 0.5442323 2.644289 -2.301231 -3.5896773 -0.9197612 -0.5708946 1.8216218 3.810246 3.4828336 2.2628138 -0.5854399 4.1526246 0.64015096 2.4954326 -2.642342 1.7840465 -1.5830008 -1.8452346 -6.2600093 0.84699917 0.17053488 0.6639067 -1.6979381 1.6117241 3.8512533 0.06284727 0.96978045 2.763249 3.69591 -0.70584273 0.15958613 -0.89179254 -1.5397235 -2.5865624 -0.40463698 -3.8798945 4.0678334 6.026934 -2.6666224 2.8348103 1.0930032 0.97847503 1.8991723 1.4594446 1.0358367 3.5015693 -5.4367447 1.4214209 -1.0099345 -0.6431967 -3.9975183 2.1253908 0.22049269 3.2831988 -2.6882265 -2.8384655 -1.06547 1.6868032 0.5920249 -1.8006706 2.0332508 2.7739546 3.7452044 -1.0627328 -1.4715977 0.68621105 0.6936721 1.7887243 -1.5461427 0.7204893 3.405945 -1.9857292 0.37742186 -0.018925816 3.3656683 1.9849069 -3.5371876 -2.6124654 -2.0434942 -1.3132906 -0.53509605 -0.7454404 0.73152506 3.4494972 -2.3826816 -1.4954492 -3.0518837 0.69827247 1.3320184 -0.60502964 1.2609115 0.84230375 1.6590006 2.5547528 2.2693646 0.84834915 -6.7193418 -0.39300516 0.5157318 -3.1286201 5.702046 4.735279 -0.730268 1.702423 4.3993764 1.139545 -3.7534811 3.4593272 5.568161 -0.49413526 1.9510148 0.5806379 7.9715905 1.2108284 -0.42607135 0.48781002 -0.17376824 3.4319 6.4202228 -6.673956 -2.2901864 5.190452 -3.6240478 2.1054382 3.260535 0.20035033 -6.2925878 0.58125544 -0.5204006 2.758502 5.8920913 4.9375825 5.5233836 -1.8610294 -5.139409 1.0121979 -3.6439571 -2.4232664 0.76086557 -4.3076844 8.176267 2.4385777 -3.5743814 0.36717716 1.4464366 3.6704907 2.7414205 0.26439264 -0.9473833 -1.2486045 8.060935 3.319138 -1.5936992 -3.707809 1.4223278 -1.5294752 -4.054173 0.17491448 4.4628706 2.1722608 -1.1635245 -0.6665798 1.7797972 1.305629 4.4071674 5.2715573 2.3389041 -2.9933994 -1.9753813 1.7143412 3.1790338 1.4227083 -0.95723355 -1.4812349 -5.318746 -1.6585885 3.2791765 3.3850102 1.2835548 -0.27296445 1.4880974 1.508741 3.6644645 4.2627645 1.1957327 0.6694753 -0.43184662 -1.4386336 1.5920057 0.6482097 -3.3989823 0.60881317 5.6886907 0.1977364 -2.6582503 1.3098998 -2.6267138 3.7272108 -5.8718395 -1.1048546 -2.6860838 2.2652526 -3.3375912 1.4509648 1.0242825 3.1394773 -3.6016643 -1.46116 -0.39331284 0.7635349 3.863451 -1.4977636 -2.0666375 -1.4852036 0.7657951 0.4331829 -0.44664901 -0.628448 2.204602 -2.9791217 -1.9191982 -1.3818749 -1.0568695 -0.24435762 3.2256334 0.7876875 -1.6032624 1.0832325 -0.44183344 1.5509515 2.1009843 -4.3508873 -0.16099408 0.44885543 -0.29656166 -3.7001274 -0.032632727 -0.4726729 2.6961968 -0.039022893 2.454823 -0.7899442 1.6884989 -3.0302112 -1.7977002 1.4656521 3.843243 -0.6607745 3.8987496 2.1458302 -1.5914887 -3.4541948 -1.0310512 -0.8684859 -1.4225159 -1.6149242 -1.0727471 -0.21931686 2.7292373 -2.7835882 1.6969547 -0.7833373 2.1617537 -1.146512 4.720866 -2.6776502 2.7519283 -2.191362 -0.59457403 -4.496281 -0.22315261 1.2262856 3.527342 3.3747556	L-alpha-glutamyl phosphate is an alpha-glutamyl phosphate. It is a conjugate acid of a L-alpha-glutamyl phosphate(2-). It is an enantiomer of a D-alpha-glutamyl phosphate.
86289143	8.381199 18.876072 7.163219 -13.190546 2.684126 -22.337461 -5.301421 12.020429 -3.5678663 10.545062 16.431015 -16.083292 -1.1717776 0.5493647 -0.4072696 -9.2396755 3.2061598 8.915491 -30.360905 6.1726894 -14.74612 -13.750705 -5.156599 -23.865929 -13.745919 14.293711 1.9002434 20.761738 -11.375292 -13.769311 0.66231877 -10.2636 -2.8940628 14.741816 26.346224 11.151099 -7.247193 29.414238 -3.0389676 12.42505 -11.356836 -14.595916 -4.9455976 -8.79418 -22.032717 2.8813977 -1.9185416 7.8709064 -5.1309857 17.298546 23.400846 5.752788 18.049715 10.947956 18.9328 -14.683227 -0.16375977 0.56820554 -6.0339456 -8.590151 1.8340808 -24.19987 2.3841815 27.349277 7.9471593 3.1895587 3.1988504 -0.8811806 10.277015 -10.458242 1.5196073 0.7763312 -16.756819 12.514346 -3.8260078 0.60743535 -14.751576 17.624977 4.864951 5.381306 -14.843992 -8.652698 -1.6524006 13.188611 4.359921 -0.7434095 13.212598 9.371376 27.152315 -14.224577 4.192088 9.350264 12.257743 -2.7782972 -3.9725032 -2.467091 13.41588 -0.77569956 12.981713 10.438406 16.784718 9.535084 -16.83074 -2.906493 -15.237258 8.160304 3.3263242 0.009421438 10.038797 20.484116 -14.991048 8.680024 -15.31999 -3.2467217 10.605099 -0.57089585 -8.287295 7.946202 18.747171 19.024582 30.283133 4.8838825 -19.54377 -2.1539235 12.8249855 -40.009846 24.351133 28.320644 -3.812386 21.113043 21.945776 -10.476183 -14.263935 15.501423 26.577139 -2.462969 14.673217 2.3479753 32.288074 9.250984 -12.8949995 1.1610858 0.9910513 10.41864 32.11986 -32.789482 -9.973371 30.6614 -22.231182 3.0742877 11.976151 3.2862558 -21.83722 2.981415 -7.977622 10.410666 20.261343 26.282993 37.808228 -5.9105687 -28.028564 8.598274 -16.372149 -13.478935 17.753666 -2.5031867 24.52631 20.708443 -19.09127 13.169107 14.747042 24.118378 1.3988798 1.21407 -5.1798015 -1.2742748 32.30375 14.149423 -16.940199 -20.748768 -3.3097851 5.344973 -14.084577 0.82551235 12.788834 4.966129 -0.7820051 -2.5413814 11.15626 14.19369 6.8447785 30.342701 -0.2607894 0.48555797 -2.2474895 5.7023425 7.250495 12.377722 5.652595 3.8854704 -14.664109 -3.0777614 11.117391 13.8235035 9.049506 -9.354455 1.3139827 1.1932845 5.4262877 9.50124 -8.219552 -2.256705 5.81083 -17.12284 -2.8973904 -0.24952602 -10.202334 -3.603377 23.75911 -8.248215 -9.744607 9.371232 -11.926167 13.9072485 -35.028507 -2.442895 -14.011267 0.19478592 -9.544936 12.128788 4.0019383 8.383424 -8.25031 -9.310065 2.192377 1.2102677 30.642149 -4.015087 -14.27474 -3.574376 -2.5196328 -4.447576 5.3125424 -7.636178 12.252837 6.865541 2.1874185 -5.0449104 -5.6885314 14.312684 13.702218 -1.0067685 -4.2981505 4.548274 8.1205015 -0.30114022 11.392577 -21.677841 -15.143837 -5.195723 2.3532887 -11.763317 0.9725745 -9.578463 14.582203 -2.1888204 4.275881 -9.472483 18.21144 -8.258734 -9.612539 -3.0263984 6.2510643 1.0799464 10.9911785 30.612051 -6.890794 -15.951616 17.281984 -3.49863 -4.6034126 -4.5489836 -10.169897 -4.1251097 21.083693 4.181285 2.926461 -11.104895 14.38878 10.76424 17.604458 2.3271594 19.56439 -3.3318934 10.6954775 -17.593378 5.0260563 -0.05283113 11.1029 11.877745	1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate.
51041519	4.4978824 5.941193 -4.697259 -3.6058934 -6.658162 -6.998796 -7.0095677 -0.5397041 -0.58360153 11.666639 6.9681587 -9.924136 -0.5351901 12.966388 2.909349 -0.41656068 8.466842 -3.9513571 -9.895162 6.0750947 -11.076986 -9.741448 -10.488014 -2.121924 -9.267154 2.4265468 0.3414105 18.372091 -0.66570216 -6.868533 0.41643184 0.23084737 -3.3435311 6.596047 10.944011 1.203904 -2.7522738 4.251223 -6.3587584 1.0678469 -2.6387994 0.7807976 10.420539 -3.5215821 -2.640887 -5.755994 4.1646733 -3.2254047 -2.4577227 6.372118 8.11971 -3.9491146 6.738711 0.48265332 2.8950484 5.3987064 2.3153017 4.350434 -1.3241589 -0.9057614 6.35159 -9.119735 -3.4165788 9.892152 -3.0732415 -0.4339823 4.9912643 5.7237654 3.2382452 -3.14573 -5.0135155 4.5696425 -7.9490957 -1.3452634 3.8046665 -6.6867037 -3.4427736 9.289357 4.964161 6.300398 -3.0582552 -0.8824935 -1.6495833 8.507701 3.5818992 -8.870815 5.724674 -3.6496255 15.373159 -5.3240523 3.145865 -1.6150198 -1.6342204 1.4399832 -3.395448 7.7113214 -1.0855588 1.3929663 -5.1965256 -1.1423934 -0.38605714 -9.509296 -9.862857 -0.4194277 4.5643663 3.196055 -7.9394245 -8.030795 -5.8218412 8.983828 -10.248057 -1.0473716 0.6895067 1.0850503 4.8214054 -3.8814242 -0.3921299 -1.3714795 5.6074677 8.081855 4.1754704 2.566518 -3.8985093 -1.8621173 6.80875 -11.660286 10.24923 6.7167296 -4.858228 8.061069 8.373058 0.35100967 -10.079134 -0.1703323 6.8527536 2.2459526 4.9534345 5.38278 9.368094 5.87429 -8.068528 0.8427147 -0.7437029 6.5408936 1.2719843 -8.311064 -5.1123657 2.642479 -5.725895 -0.040226188 -4.6834693 -5.978667 -9.61764 4.0049706 5.3384395 -4.4532943 4.504054 5.5852733 4.9105754 -3.2210352 -4.4387555 3.5698524 -5.6876154 -7.4221864 -10.002312 -2.9794455 6.643001 1.8145702 -6.254585 -2.263135 -2.715782 4.825723 0.78546464 2.4878106 -1.6767821 -6.672701 1.8883338 8.909453 -5.0933905 -0.50342494 1.4154303 8.565562 -7.196043 -2.2038546 7.7944245 1.3859537 -6.5535727 3.8188097 3.9631343 6.4827647 8.016993 8.289966 5.0315175 -7.847918 1.260526 -0.56058604 9.330771 2.653281 2.8397005 3.4259253 1.5739279 -2.3821177 6.653908 7.581651 3.0109076 5.569422 4.369627 -1.9858035 3.343736 5.377743 -1.8122286 0.15378654 -5.0550284 -6.714017 2.5239437 1.7341301 -1.009973 -3.2905288 -0.09182244 0.44841516 4.861207 -6.7567544 -4.6916485 0.75305843 -3.2685165 -4.9442477 -1.9145449 2.0457697 -1.8121033 6.271064 0.9763386 2.3055537 4.76377 -5.513304 5.226724 3.0465772 4.3242064 -0.4603564 0.8281678 -9.931541 -6.517392 0.3685122 -2.5440378 2.0627038 -6.540841 -1.6931481 -0.9274187 3.991477 -4.1751146 -5.5215244 4.2820864 2.1441164 -1.9117999 3.4460545 -0.7357381 6.5260353 6.5840235 -1.8208545 2.121685 2.8840818 -5.392948 1.8032416 -5.925692 1.4247811 -5.6802807 -1.8700045 2.066781 -3.532614 3.878097 -1.4104598 -2.8224719 -2.8897166 -5.391449 6.811677 9.555095 -4.1542816 0.6131277 1.3910564 -0.48837915 -8.966993 -11.900608 -3.2817764 -1.0996354 4.2224097 3.1997156 -6.530989 -12.150551 -0.928664 9.122833 4.1150365 2.7756746 1.2165847 12.428042 -1.9833852 -4.5421495 -11.104656 3.016149 -2.0801373 -0.10179755 5.9142256	24-methylenecholesta-1,4-dien-3-one is an ergostanoid that is ergosta-1,4,24(28)-triene substituted by an oxo group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite. It is an ergostanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
70698991	5.7989187 11.807681 3.4500108 -12.125365 5.9241314 -11.2077675 -5.4303665 11.4399605 -9.099615 6.7088966 11.734723 -13.869151 1.6602316 -4.2951818 -2.6513908 -6.662152 -1.2728695 9.415511 -19.804276 1.2519369 -11.513817 -8.704747 -2.4949536 -22.222403 -6.8309946 13.566651 1.2863554 15.186165 -10.931908 -10.523691 2.5052583 -8.055934 -1.5998013 11.49904 14.324152 10.418898 -7.970357 24.179562 -4.9230714 10.769397 -4.2873836 -14.997845 -2.5257246 -4.740741 -19.188295 0.16944762 -3.407071 5.9603395 -1.3432641 11.059597 13.3632 6.2931457 10.816206 9.939203 9.622934 -13.304554 3.5014162 -1.617379 -0.6912674 -9.153868 -3.067907 -18.432503 6.568612 22.703403 9.163431 1.3202542 0.33023685 -3.170263 6.3284483 -2.6862714 0.14702362 -1.2731899 -11.115908 10.398811 -4.192865 2.6629333 -4.9260178 11.06477 2.7175515 4.2281203 -13.047635 -3.5733905 0.9497791 12.908604 2.6992025 -1.6455697 7.300554 6.052313 23.121984 -10.471983 3.3087776 10.487231 9.56055 -2.4134946 -0.813702 -0.73632574 4.2683563 -1.49167 10.286201 14.063541 11.434802 10.391165 -9.2706585 -1.7749808 -13.704376 6.8290243 3.4850533 2.652742 6.99926 17.858404 -11.268556 7.064013 -15.581804 -2.7593265 4.863589 -2.2195754 -5.1009774 6.642728 11.206996 16.891768 21.24285 7.116951 -15.534616 0.5221214 8.724117 -27.114712 16.189049 20.526789 1.1860539 13.542424 21.04975 -10.786662 -8.171611 10.233128 14.76495 -5.897274 8.529297 4.4792485 25.43448 0.7899539 -9.85371 1.5551263 1.7012513 10.389904 21.270985 -27.319239 -9.07858 23.129648 -17.875256 2.8138146 7.8593745 0.520828 -13.134107 5.4124737 -10.596398 7.4960938 12.193171 20.779078 26.835148 -3.0815663 -18.235033 3.7637336 -13.479773 -12.967894 14.874382 0.76514125 13.621555 15.376741 -9.556124 11.78758 7.8724413 17.88931 -0.95535773 -0.5884778 -5.336988 -2.8651454 27.492231 10.663498 -20.50496 -23.772106 1.376725 2.8919923 -9.220517 1.8579504 14.903349 9.408471 -1.5007341 -0.9436527 9.819594 14.898907 6.386085 23.21528 -4.2647624 -3.0852451 -1.3654938 4.203134 2.0467203 11.165057 7.635817 1.7192605 -12.789708 -3.3439627 7.783887 7.429725 4.8637624 -11.385998 0.29906142 0.2450037 1.4057666 2.3767037 -6.4538174 -2.0259025 8.471243 -15.383189 -0.52175164 0.9812462 -11.670276 -2.1992087 16.031433 -5.745291 -6.778742 9.244995 -8.345773 8.762947 -31.340424 1.7875981 -11.176793 0.062027805 -10.891382 13.164296 -0.42697212 4.578986 -10.684648 -7.4690866 1.6332655 0.241724 20.469149 0.17911974 -8.63317 0.61134684 -0.43713394 -4.8310366 6.8921638 -5.6333184 9.324456 5.628178 2.795459 -5.866183 -6.0090857 14.040937 11.167227 -0.7424496 -0.1398917 4.4621267 2.7394845 -5.5400352 10.494858 -15.320241 -11.931289 -7.2464952 4.4021544 -10.046309 -2.284276 -8.551291 12.916517 -1.3496912 4.049998 -9.689072 13.92138 -7.0631967 -9.067492 -4.8977194 3.5079682 0.1855994 4.7541065 21.274267 -7.420453 -9.9771805 12.298361 -5.407582 -6.438746 -3.1661768 -6.5500793 -2.9830544 17.492785 4.695635 3.0055614 -1.5376397 11.878741 8.4579 15.246993 2.435497 11.609537 -2.771221 6.97387 -12.686728 5.976073 1.5258772 7.3623853 9.435523	N-(heneicosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine is a N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is heneicosanoyl. It is a ceramide phosphoethanolamine (35:1) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from a henicosanoic acid.
104735	-1.9356805 1.9366429 0.12201482 -2.1733959 2.1824927 -2.4216504 -3.612663 1.3173794 -2.801321 1.314168 3.4366195 -3.378975 1.8140465 4.2246056 2.3874304 -1.1738902 0.5654468 0.26677465 -4.7817307 2.6885283 -2.7816203 -1.8368096 -0.7775941 -5.102193 -0.6698913 0.44793165 0.46441615 4.353005 -2.25976 -2.5509806 0.49157825 -0.8822856 1.0249193 2.4999032 0.117234655 3.4600644 0.59581614 2.6278722 -0.22503737 0.2079276 -1.2807136 0.96227694 0.6918303 -2.4547608 -0.7889025 -3.0501647 4.0235543 -2.2299318 0.16910315 2.8685706 3.3421016 0.37522435 1.7497472 1.5737255 -0.37463495 -0.9356354 -0.008943136 -1.8794338 -2.0125992 -0.8030916 -1.2737068 -0.13976854 -0.17362566 2.2282906 0.7146482 0.03687322 -0.41244963 -0.93657506 -0.01740919 1.413135 -0.20479102 1.0661452 -1.1587702 1.9075184 -1.0489973 -0.65838134 -2.7509139 3.107245 2.6214359 3.7496667 -0.40243843 -2.0082645 0.13922927 0.2434749 0.033427805 -1.2317756 0.044697523 -1.6612755 4.9056606 -0.90577465 -1.3551849 -1.6468376 1.0027862 1.0699227 1.8735546 0.45865384 0.5665204 0.0058111697 -1.729508 0.7168696 -0.52283263 -1.257488 -2.6917913 -1.5642967 1.2591872 1.7157174 0.4987259 -3.9342885 1.1266776 2.6903248 -2.2360659 -2.9989703 -4.280876 -1.3655424 3.2896535 -2.0970554 2.8876755 1.0530636 -0.35545763 2.4558704 1.4598024 0.07147404 -2.180562 -0.28375933 4.019026 -4.8163056 2.9040012 2.6315382 -0.019935966 2.0199656 3.5289664 0.23135744 -3.6067767 1.9743608 2.6863542 1.1396072 -1.9862282 -1.2333503 2.906806 2.338578 -1.9395506 -0.27586803 -0.21432072 1.3784065 4.8595843 -5.295973 -0.853991 1.5233221 -4.1314783 2.3598492 4.230449 -2.2361276 -4.9507136 1.8898673 -1.471921 0.33011845 2.4443407 0.7217381 2.2783182 -3.901639 -2.3815942 -0.3605504 -2.0401943 -2.3132575 5.007138 -1.0437685 4.5267816 3.5501227 -2.3402271 -1.2224746 0.77727777 0.74793494 2.5439324 -0.2746031 1.3101922 -2.2784858 3.4272761 0.9948948 -5.136143 -2.1979098 4.220176 -0.2463916 -2.4403238 -0.58857024 3.0878048 0.12407565 -2.8118021 1.0208178 -0.45419082 0.7205652 3.1672316 -0.51323 -0.6863597 -1.2474463 -1.6551414 -0.7489365 0.8685495 0.31112194 1.004736 -0.44711882 -0.19239144 -4.255286 1.3866484 1.8563882 -0.44832692 -0.1669524 -0.5397858 0.5614432 2.80009 1.7014748 -1.6095302 2.7515044 1.540491 -0.74655175 1.888497 1.3614529 -2.5181649 2.2536647 0.36580497 -1.7011919 1.9632933 -4.101948 -3.8280387 -0.41993225 -4.182012 0.2782175 3.5073857 -0.08746575 -0.024846856 -1.1016341 -0.1785697 4.4378324 -0.831352 -2.4972353 -0.44275203 0.5611112 -0.56757677 0.14753696 1.0036006 0.5497319 0.6742176 -0.7909955 0.50954974 -0.8971828 0.29391167 -1.3259087 1.9254954 -0.73026043 -2.0112073 1.7358805 0.64359504 2.600751 3.0436845 -0.44237962 -2.9808893 -0.93325955 1.8743035 -3.0748265 -0.20136146 -3.0765495 -0.25196004 -1.7439642 -3.3746343 0.7397703 -2.3679242 0.021722615 -0.27156538 0.75570047 1.5611906 1.9791528 0.62696874 -1.476943 0.7501984 2.9534779 5.5436506 -2.7761676 1.5121708 2.2432592 1.3523014 0.26337615 -4.3124394 -4.5768123 -3.9213705 3.7466319 3.983922 -1.0542357 3.0746994 0.17496492 3.3176854 -0.74681336 2.4142127 0.9092537 4.195062 -1.3864985 0.80662555 -2.8259556 0.06401062 0.27425236 0.74079585 3.5519836	N,O-dimethyltyramine is a secondary amino compound that is tyramine in which the hydrogen of the phenolic hydroxy group has been replaced by a methyl group. It has a role as a metabolite. It is a secondary amino compound and an aromatic ether. It derives from a 4-methoxyphenylethylamine, a N-methyltyramine and a tyramine.
118534	-1.4806064 2.0343325 -1.6965377 -2.2630677 1.0476338 -3.8905716 -2.5702305 1.6267803 -1.3747411 -0.035530142 2.7066844 -4.0701303 0.43408427 3.0526817 2.0024817 -0.12638244 2.0572882 0.102736294 -5.88114 2.642596 -3.2434216 -3.043607 0.72681034 -4.4329767 1.3238899 0.1856582 -0.1768245 3.9195895 -1.2086995 -2.3674698 -1.6279731 -1.8612372 3.5258186 3.0403929 -0.61496073 3.7633424 0.8390692 2.0478256 0.649141 1.2040578 -2.7173798 0.11522929 1.2479805 -3.23957 -1.7150282 -1.1116296 3.9517877 -2.359157 -0.37497616 3.420038 2.7064776 1.1383674 3.1730356 3.0971057 0.16877776 1.5672965 -2.727266 -2.1807728 -1.7884153 -0.6908405 -0.6015396 -1.206069 0.10439345 2.174224 -1.5198642 0.5238778 0.7014269 1.412729 -0.5653802 2.1417174 1.7080964 1.9290841 -0.50466335 -0.120551236 -1.2240772 -1.9658152 -1.6520678 2.99309 3.9068007 3.571023 1.1970294 -2.951033 -0.057636127 -0.13309631 0.47850233 -0.9935499 -0.7070006 0.7705846 3.863006 -1.1855729 -0.50549895 -2.1360111 0.15947081 1.3781952 0.69423324 1.3643711 -0.44546103 0.43527645 -3.9714458 -0.26405445 1.0511745 -2.4689548 -4.42337 -2.2268848 1.7191344 0.4156094 -0.7654805 -1.2135686 0.8563174 0.6419244 -1.7712008 -2.1494124 -2.5700681 -1.682384 2.0390146 -2.113965 2.7403343 0.8430488 -0.25395077 2.9574206 1.5464699 -1.2373315 -3.546727 -1.3571808 2.875614 -2.6124103 2.1716082 3.0887914 -0.6395711 0.44856763 2.2597377 -0.025452986 -4.278729 1.5272286 4.095157 2.3848646 -0.89530283 -1.4517248 4.253464 1.9803926 -1.1955805 -0.23930177 -0.40783644 1.7651142 5.083763 -5.834969 -1.8673284 1.6428492 -3.8407266 1.1692051 4.168183 -2.321371 -6.0059447 0.6605972 -0.78369963 1.0990869 4.39581 0.9899709 0.25499877 -3.0543492 -2.198988 -0.22728173 -1.8915927 -2.0729012 2.3632748 -2.8662815 7.4283466 2.1192498 -2.0160046 -1.0996362 -0.58767855 0.75613177 4.6525164 -0.76219755 1.3281163 -1.4832078 3.394907 -0.38265043 -2.9375503 0.0714015 3.8238964 -0.93569094 -4.1467986 -1.0456101 3.658816 0.61463356 -3.895906 1.4623405 -0.75748736 0.8004223 5.2288213 0.5787644 0.5721525 -1.0329158 -3.35864 -0.109283686 2.3632994 -0.42605695 -0.32801703 -1.7922852 -0.73359203 -4.484826 1.4953902 1.6405944 -0.79890954 -0.26641092 -0.17821468 -0.71096253 2.8731859 1.2343823 -1.5176507 3.8310297 1.6145753 -0.7243651 3.4003108 -0.30234408 -3.2284367 -0.25747263 0.30243775 -1.4546697 1.4841942 -3.3190556 -3.6777792 0.7810652 -3.69488 0.07110545 2.6095157 -1.5649462 -0.37064582 -2.0930283 2.5567467 4.221052 0.4299977 -0.9290474 -1.5965798 0.62452775 0.6167568 0.5110254 -1.2195585 0.6276162 0.35251027 -2.7716935 -1.5142214 1.569656 0.0271426 -2.362062 1.9491119 0.2809495 -2.829335 0.09581718 2.0612488 3.0042162 -0.005509287 -0.51505524 -2.595086 -1.0813987 2.9419696 -2.0418293 0.32140753 -3.4765112 0.36919183 -2.6370437 -2.0873032 1.8468295 -4.0542703 -0.4826003 0.087641336 -0.23799181 0.96938396 1.57496 0.6980151 -0.9356098 1.1780574 5.4990745 5.053929 -2.3152528 0.6239196 2.6464212 -1.4032071 -0.3544652 -5.2218046 -3.0148284 -1.5175695 2.4080756 2.4509995 -1.5059462 2.465168 -0.230152 3.443663 -0.7520494 2.7732692 0.25666207 2.6935806 -2.1961753 1.3448437 -1.912997 1.8310322 0.44870853 1.7336748 2.2249749	(3-chloro-4-hydroxyphenyl)acetic acid is a hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-chloro-4-hydroxyphenyl group. It is a major chlorinated metabolite of chlorotyrosine. It has a role as a mammalian metabolite. It is a hydroxy monocarboxylic acid, a member of phenols and a member of monochlorobenzenes. It derives from an acetic acid.
11897	0.08231804 2.6669886 -2.5035813 -2.3769634 -0.9809737 -2.193943 -2.6649277 2.8861368 0.11222388 0.8651023 2.3982904 -4.3822856 0.96421534 5.0123224 1.8036351 -1.1665506 2.2883644 -0.7064699 -4.8331456 2.355527 -1.3300617 -2.523231 0.4465817 -3.294767 0.9184268 -0.53055686 0.10134147 3.4438646 -1.9590693 -3.5958316 0.21903823 -0.401788 1.7662665 3.6079555 0.10849199 4.059443 1.0513135 1.8607545 -0.2888202 0.881429 -0.9488611 2.6573625 1.8992213 -3.8944888 -1.2026308 -0.33543244 3.5484567 -1.1721709 0.18557641 2.9140031 3.1069748 -1.2746358 0.7527657 2.5458062 -0.1168465 -0.8416929 -1.471872 -3.085792 -1.1589481 0.067587644 -0.37670004 -0.8230214 -0.5690695 0.6087564 -2.4831872 1.1508806 -0.06624491 2.1053634 -0.5748562 1.0213666 1.7054528 1.2328695 -1.5651735 -1.4446409 -1.309009 -0.8488867 -3.1573029 1.8817046 4.649418 3.7705224 1.0831821 -1.737982 1.3128606 0.6761366 -0.50225836 -0.6594904 -0.61453456 -0.4021363 2.7542746 -1.8641875 -1.8047758 -1.4619108 0.23795359 1.1703533 0.66398054 1.2894835 1.8139735 0.39502826 -3.3650796 0.19964546 -1.8020992 -3.9655948 -3.0231473 -0.3833404 1.9700539 -0.038344637 -0.6558603 -3.1418061 0.9774648 0.47939909 -1.0172145 -0.5906016 -1.7163652 -2.022543 2.3366287 -1.4714406 2.837042 1.1459475 0.027160391 3.0989406 0.8734264 -0.14463018 -1.6952846 -1.8968295 2.6260762 -2.9127178 3.3415868 1.5311925 -0.22243458 0.9227141 2.8244054 1.4855442 -4.64781 0.6990343 2.9246387 1.6160852 -0.23006845 -0.8308589 3.2233086 4.656758 -1.3339965 -1.0491974 -2.9309196 0.6790708 5.044813 -5.0554533 -1.4517256 1.4930346 -2.9955838 1.2033247 2.379534 -2.344078 -6.449787 0.9771087 0.20286268 -0.4519862 2.4368782 0.84643304 0.4312693 -3.851429 -1.3121171 -0.88147813 -2.3600776 -0.82215035 2.59725 -2.1460023 3.965664 3.0169132 -2.304824 -0.856465 0.40602973 -0.15886718 3.4221382 -0.2604112 0.7141269 -1.2687073 3.2615187 2.7901733 -1.1654592 0.25598705 3.764819 -0.24196866 -2.9167874 -0.34605896 1.1118833 0.10908155 -3.9311473 1.3939856 -0.76433104 0.83139175 2.837683 -0.1644407 -0.3064432 -0.9216318 -2.6963613 -1.85055 0.0273558 -1.105651 -0.2884819 -0.776889 -1.0372298 -2.9139848 -0.22782016 2.0474596 -1.2658205 0.74637145 1.1052334 -2.1413367 3.6394224 2.5867248 -0.870767 3.636751 0.5846344 1.0840358 2.6895373 -0.021078408 -1.5872062 1.7905794 1.1459858 -2.2546804 0.22865859 -2.1635795 -5.153716 -0.15252651 -4.0427623 -0.17653525 2.9681056 -0.26132235 0.3427772 -2.457363 2.1351643 6.322731 -0.3574179 -2.3926911 -1.0469387 0.19938493 -1.043762 0.4590642 0.31637898 -0.30678958 0.32178718 -1.818963 -1.7537471 0.9130877 -1.2418431 -2.9954982 2.3306215 0.9961464 -2.8148816 0.74299294 0.90245986 2.9272532 1.7045019 -0.9519772 -1.9791995 -0.04798302 1.76197 -1.3124316 1.012271 -3.7435148 -0.3143599 -1.1642025 -2.7686102 1.7346618 -4.146744 0.08913426 0.26888612 -0.2995689 -0.8109884 1.6338881 1.1900129 -0.28970778 0.89907074 4.033017 3.5499165 -3.5795763 1.607449 2.926519 0.13943282 -0.37955695 -3.6604733 -2.3487444 -1.222578 3.0420628 1.513047 -2.350993 1.4484019 0.34200823 2.3439686 0.14990655 1.4759532 -0.2362194 3.234172 -2.5019155 -0.3803924 -3.6420262 0.8556012 0.69172096 0.1252038 2.7460866	2,4-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 4. It has a role as a metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,4-dimethylbenzoate.
118987309	4.4092336 16.91045 -4.0561924 2.9976387 -1.3237314 -17.29929 -2.4537666 6.7547946 11.520712 6.7160077 5.8129673 -10.157997 -4.247547 14.928025 0.50533617 -0.29038194 10.040794 1.0514948 -25.864584 12.919931 -6.5787635 -15.021861 -15.344124 -2.1070309 -13.313065 0.89383465 -1.6429393 9.891355 -1.7664208 -9.232537 -0.5058083 0.5206231 5.3295536 12.129297 16.718822 2.3451304 -0.8068925 7.5006223 -5.407456 -4.7069745 -9.466316 8.328369 2.7038937 -3.4658551 -10.206519 0.3756179 3.6151369 2.0597363 -1.3501362 4.052932 11.692855 -7.4197693 7.7301183 5.138392 8.60659 -2.1872878 -4.023696 -1.1837069 -8.749386 -5.8978734 6.9508996 -5.260689 1.6535385 16.067846 -6.1291122 -3.042555 3.2459097 9.2183075 2.492901 -3.4212186 -2.3652034 5.986533 -13.088244 3.5378997 4.6597924 -4.35485 -12.90885 13.617618 5.647222 8.700463 -2.0142033 -9.939085 1.5991077 7.2490807 -3.2064815 -3.0041099 13.878459 1.6819025 12.267742 -10.068723 -3.6991873 0.5923154 3.1458435 0.12334003 -8.852705 5.173449 11.683865 -1.8209429 1.6524032 -5.9275374 5.457918 -1.4463602 -15.921172 -1.7967565 10.44854 0.39224207 4.0228825 -5.7693863 -0.81608015 12.845578 -8.319027 -1.8234751 0.6819726 -3.0725029 17.183922 -6.4856772 -1.8414729 -2.6334207 12.131119 6.448291 8.869607 -0.8777185 -23.986849 -2.033252 11.04278 -17.424177 20.065134 8.563889 -3.8413398 13.3229065 5.626215 3.5372095 -16.019169 13.77878 26.637526 1.9913385 15.013317 2.3470368 13.131495 16.968182 0.39643267 -1.4546933 -0.18169655 5.909998 20.440924 -4.3575597 -10.302746 22.117058 -12.27427 2.9376824 12.84124 3.980836 -23.035938 -2.6051393 -2.6672852 4.458383 20.400343 13.264148 13.943954 -9.04891 -13.04548 -0.73766035 -21.09907 -0.018556088 -1.1047213 -9.152866 29.475164 7.5943203 -14.804483 -7.4697604 5.6252213 6.046362 13.450168 -4.8319564 -2.129061 -2.9098458 14.63738 11.019431 5.7947116 10.426982 -6.6856008 0.45203048 -8.890261 -3.9856355 7.820674 -5.0533524 2.7983265 -3.3898609 3.7147317 -4.0622497 11.333515 7.629569 4.102109 -2.945438 -1.2066783 11.437004 5.8094196 -2.9270215 -3.9125526 3.0707936 -2.968994 -7.0580835 8.048873 12.246166 9.3808975 5.811572 3.433683 -7.6786604 5.9202437 10.149743 8.442891 3.0874147 -3.9701326 0.9950055 -0.3842289 6.6553164 1.4187621 4.358804 3.3034058 -4.311968 -2.7377105 -15.998067 -2.605273 5.4745865 -10.287796 -14.219323 -6.6653156 -4.1987014 1.3197259 -4.3313737 3.9002016 6.454437 2.9291916 3.2135293 -4.4922976 1.1480256 12.611474 -1.99675 -3.5696886 -8.653272 -2.2098649 -6.979504 -7.162952 2.3539374 6.3129897 -4.90818 0.7787539 -1.8789039 0.2911058 -4.9170413 10.427312 5.005829 -4.376863 0.9500898 2.2354124 11.143779 1.1554216 -16.838278 -6.0634604 -0.077421226 -5.6980395 -5.4536586 -5.575426 2.5102134 -1.0366104 -6.887164 5.8706765 -0.14152306 4.3356915 -0.29705128 2.6299033 4.20762 4.437415 -4.562791 16.079144 8.801514 2.9891386 -10.961207 -1.3131793 -1.0892013 1.2053553 -10.013349 -4.854163 2.1737025 6.24931 -15.251589 -6.041408 -2.318093 8.813167 -1.5309415 1.5524445 -10.083626 19.777842 -2.4277334 2.2080393 -14.100512 -0.9279174 0.73558956 4.1629577 9.200017	DCMP-dTMP is a cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of 2'-deoxycytidine 5'-monophosphate and thymidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite.
94811	0.14370632 1.4614394 0.2233713 -2.0139208 1.7318124 -2.0965543 -0.57417285 1.6928142 -1.3131644 0.8888712 1.0502658 -1.5106583 0.2785519 -1.7345067 -0.6016743 -1.0150548 0.34489587 -0.48059362 -2.7645006 1.9929824 -1.5588174 -2.5480525 -1.1904019 -2.2888672 -0.078189835 1.2671871 1.3985777 0.6803833 -0.9356076 -2.2261612 -0.09232429 -0.96283364 0.5147758 2.0889804 1.1343153 1.549114 -0.6256279 2.1180668 0.81210333 2.439417 -0.98556125 -0.32670826 -0.648615 0.47181746 -2.2595334 0.6526154 -0.12988907 0.6791506 -0.8609587 2.0190718 0.69713676 0.6413284 0.4691562 0.94255745 0.5448611 -0.17801538 1.5307654 0.24143103 -0.3848752 -1.5305281 -0.33405423 -0.23516047 2.872494 0.494994 -1.6375365 1.113229 0.70483154 0.85177314 -0.80233926 0.6483005 0.53929514 1.2308259 -2.4042952 0.35665512 -1.2627043 -0.37013647 -1.4689661 0.11979386 0.6004865 2.0806525 -2.221968 -1.4560125 -1.5877496 2.0515814 1.4396373 -1.0459354 -0.48304927 1.1108062 1.7571929 0.10588578 -0.7920698 0.5402839 -0.94843954 2.3161082 -0.35566372 0.052752115 0.43840763 -0.7389505 -0.69283795 0.7874463 1.0505807 0.88278663 -0.82224715 -0.40171885 0.11122752 -0.90551865 -0.49370542 -0.5336579 0.016744927 1.7270828 -2.1993713 -0.53417665 -1.4205246 0.3171891 1.0519226 -1.3247353 0.6482243 1.3788203 -0.1359548 1.7273341 0.9714084 -0.33502382 -1.5497941 -0.4869598 0.68626606 -1.3428733 2.7583282 1.9626358 -0.36061504 1.2794902 2.0326707 -0.008631937 -0.9971659 2.5726423 1.3773332 -0.4087584 -0.94266266 -0.6698695 3.6995926 0.85267735 0.16291288 -0.5973632 0.64943147 1.5823405 2.578391 -2.6919088 -1.2464741 2.83786 -2.1291244 0.35156986 1.5217303 0.34929213 -0.29421842 0.3801801 -0.9905517 0.38558748 2.7240703 1.0134782 2.0189188 -1.2417352 -2.6304317 -0.34367388 -1.8038088 -1.1523458 1.2924232 -1.7504987 3.2511764 1.4826881 -1.295176 -0.24315758 -0.42751667 0.9615922 1.5658554 -0.18232451 0.5517746 -0.78404695 2.9198778 1.9399937 -2.6832986 -2.639136 1.6199768 -0.8105785 -1.4292997 0.49994212 2.1335962 1.0794824 -0.5749704 -0.33756328 0.010484017 0.88684535 3.1894338 1.5041076 0.3993033 -0.9497749 -1.3725208 0.6663351 0.37748963 0.91713893 0.7055444 -0.9949047 -1.4646785 -1.5543267 1.0032728 1.3555362 -0.70507437 -0.593117 0.61030734 1.3528926 0.75925803 1.3083076 -0.013026074 0.61776525 0.2441321 -0.02634488 0.9599427 1.0512367 -2.357011 -0.63059115 0.05513099 0.11687556 0.2586826 1.3962883 -1.1652493 0.99799114 -2.1593285 0.06418681 -0.48545748 0.52986544 -1.2123932 0.47063684 -0.5596878 0.861192 -2.636257 -0.704528 0.28069115 1.4403033 1.166563 0.086668506 -0.46088845 0.07632206 0.97596604 0.6293253 0.13902615 0.010998182 1.1131139 -0.9346111 0.24563482 -0.3528306 -0.55502325 1.1319847 1.6836758 0.8515002 -0.14175431 0.4002701 -0.8874846 -0.4947852 1.5915486 -2.0816076 0.8960004 -0.71870166 0.17798662 -1.9535903 -0.27643144 -0.17313233 1.2464447 -0.3093399 1.6884848 1.5898566 1.988524 -0.44281965 -0.6400347 1.0854403 1.4743018 1.0914967 1.6300355 -0.23311278 -0.484567 -0.35880798 -0.10824405 0.39068747 -0.9452474 -0.6611693 0.2963395 -0.21721928 1.7282562 -0.8158322 0.993476 0.9230814 0.78084457 -1.0775065 3.3264904 -1.4528518 1.3612642 -0.37221822 -0.13426028 -2.5165114 0.25723517 0.45733643 1.4154909 0.95243436	Glycine hydroxamate is a hydroxamic acid obtained by formal condensation of the carboxy group of glycine with the amino group of hydroxylamine. It has a role as an EC 1.4.4.2 [glycine dehydrogenase (aminomethyl-transferring)] inhibitor. It is a glycine derivative and a hydroxamic acid.
16109795	4.7090425 6.755547 0.7515884 -6.3745403 -6.927205 -7.425848 -6.184715 3.4178317 3.1710312 10.509515 5.8659205 -3.5710924 1.3440616 8.687205 2.7373323 -2.5332856 13.369345 -3.5212576 -15.122443 5.0520005 -3.1963408 -14.683267 -8.030115 -3.7788057 -10.49434 -1.7988703 2.3864129 15.349963 -1.4878502 -7.916704 1.1195184 -2.8847718 -3.2464778 7.5087123 13.8824835 -0.26323336 -1.706686 11.6231575 -0.87759495 0.41546032 -4.449523 4.694896 8.1423435 -5.4409204 -4.395147 -5.5848303 -0.7539084 1.285403 -0.5080302 10.270253 10.5891285 -6.79822 8.741181 2.6924064 8.650626 3.9185781 -3.2175982 4.5715456 -2.5011222 -0.78323805 5.165805 -7.6899495 -2.4133427 16.761301 -4.5742726 2.1428838 4.2904034 0.083594084 8.057474 -3.9968603 -2.2210498 5.782415 -12.752336 3.4438386 0.24354798 -3.2872002 -13.238475 10.899289 3.6312594 8.06138 -9.977746 -1.2336591 0.32188427 9.210712 3.00878 -5.560743 4.8730416 -2.478304 13.982155 -4.766744 -0.00052951276 4.7333813 0.6653792 4.9745674 -3.7874885 -0.013318092 6.935701 1.1177667 -0.7048958 -4.957217 6.411091 -6.9773145 -10.068164 -2.341208 0.47394508 6.282847 -4.005163 -12.176 -1.823333 10.256593 -6.539074 1.3742108 -2.6208692 -0.6587057 5.6794567 -4.0966854 -0.51871675 3.2577534 9.191915 8.055991 5.7363777 1.1823046 -2.201081 -3.7861457 7.5476046 -18.127428 13.244273 5.9117537 -4.2412906 9.572218 6.0961447 -0.052458633 -14.350779 9.855184 15.015248 4.1147275 2.03734 1.8447832 15.6812525 11.071982 -6.6594133 -0.85981584 -3.3906367 4.228011 10.254709 -15.318508 -5.0799465 8.159908 -11.943704 1.8803983 -1.7088737 0.7095165 -13.65144 4.563359 4.810435 -0.19533798 8.695303 11.83645 15.760895 -6.4073133 -14.902696 4.3356614 -3.9063203 -8.100466 -4.333286 -0.7459005 14.077824 10.145627 -13.988396 1.5078232 5.4336433 12.258503 -0.19773474 4.6533947 -4.046531 -3.8271706 8.796177 10.615289 -3.2483213 -3.0746434 0.27790052 2.6176336 -9.026268 0.67063624 6.1937084 -2.4357018 -11.911262 1.6490674 3.1500328 3.4727178 9.245479 9.808576 2.3177187 -1.580305 4.906468 -0.6389937 10.024368 1.5363642 3.1443884 6.4066195 -3.2037861 -1.9370865 5.9438763 11.224817 0.36723715 -0.75604504 5.8557034 0.4578436 5.560882 8.580313 0.018310398 -0.30040246 -3.6370883 -10.313721 0.42665946 3.2987978 -2.7361531 -3.5506713 7.492707 0.704438 0.41114566 3.3277357 -6.8069983 6.959087 -9.646329 -2.5415254 -6.5572095 5.908161 0.98934746 5.446477 3.683162 2.9102974 2.894288 -8.027896 2.5305603 5.184009 9.768486 -2.2741659 -7.935033 -8.30326 -3.1740024 4.185618 -0.93587095 -1.6940744 -0.89470816 -2.902705 -0.8047777 0.48094276 -5.1550493 -4.6511145 2.960737 3.0008066 -6.0867567 0.13602401 4.011968 5.780028 5.0751576 -7.3827486 0.157117 1.1562076 -4.9912863 -2.7642996 -3.5823128 -6.278639 -2.925779 -0.74209166 0.95591605 -1.0080844 5.8774385 -3.9903374 -3.1744163 -3.1824224 1.3446372 7.694811 6.5644107 0.12035265 -2.6404023 0.30641302 2.4143534 -2.718656 -12.759688 -1.4256519 -2.5058203 2.9349802 1.8950459 -6.1725492 -5.7604237 -5.612067 8.833836 4.719799 7.508266 -1.2080135 16.908697 2.5669754 -2.0208848 -16.161503 3.5686316 -2.335977 2.5610013 9.033347	Caseanigrescen D is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.
92142	-1.9309074 5.512855 -5.6678553 0.24729854 -2.8089752 -3.735021 -4.7142844 1.0260129 -0.012420297 0.13059455 2.492647 -5.274723 -0.027450047 7.2267265 -0.8671403 -0.816312 3.6418765 3.6731281 -6.02281 2.5804307 -3.2525604 -0.9647972 -1.8924047 -3.1585813 -1.0730269 -1.8608285 -1.3101543 5.764045 -1.9225817 -3.8418946 -1.6213014 -1.1656133 2.641675 3.736892 2.654442 3.4057324 0.18082032 -1.2472868 -1.247552 0.17833453 -0.13799481 2.0383763 2.3379433 -2.7157805 -2.898941 -3.1184466 4.503836 -1.488033 -0.7710839 -0.8664464 5.994823 -0.38933355 1.3439282 3.1823711 -3.82164 -0.42042056 -1.6263868 -4.1288633 -3.018327 -0.2951498 -0.9398685 1.7263858 -2.3342812 0.98651505 -2.9982643 2.0206892 1.3060867 4.241117 -1.8931558 3.195236 -0.055137906 2.801307 0.011125684 -2.3100202 1.5607853 -4.5686216 -3.9978921 6.777158 7.1327868 8.180901 0.6858481 -4.721627 1.6137185 4.9372897 -1.2572379 -1.2603357 2.4068003 -2.2004528 8.728979 -5.99965 -1.0468379 -3.880085 -1.3997948 1.5322652 -3.4420562 3.3376994 -0.37603036 -0.8133358 -4.316746 -0.03701663 -3.775834 -4.3127584 -6.314518 -0.8441432 6.1453424 0.074295714 -0.20149407 -4.2302203 -2.4157498 4.773229 -2.2463424 -4.2396426 -2.5138288 -2.0763335 6.3494196 -2.0441225 1.8426905 -0.18286502 3.666466 4.721681 0.48647523 -2.039862 -6.6964045 -2.174785 7.2352037 -4.9779673 7.7993364 3.8285978 1.5746537 4.004165 5.257809 -0.96090937 -6.8645506 1.684208 9.140754 2.518213 3.0423062 -0.59119976 0.7409883 7.2856 -1.199482 -1.718713 -0.74254817 5.2076273 6.6158566 -0.599292 -3.747409 4.059487 -2.4363708 -1.5988747 5.6533694 -2.9376335 -11.208099 0.9099393 0.06922294 -3.4280126 4.818774 -0.4696155 0.13850525 -6.0347915 -1.0970036 1.5374322 -9.28786 -0.48912868 1.742158 -5.2830234 9.319629 2.4859996 -3.5215898 -4.979958 -2.1791945 -0.5281735 6.347488 -2.0020654 1.2486048 -3.667506 1.231449 2.8712473 -1.9372376 4.772355 3.5718966 0.04283804 -4.6643295 -3.171729 2.7135518 -2.693568 -3.7729187 5.371644 -0.2767045 -0.88692564 6.09948 0.7993603 3.35816 -2.747946 -4.860778 -0.18858814 3.8492036 -1.5122751 -1.4262278 0.6493044 1.363208 -8.292801 1.3332521 3.723758 2.661946 4.737967 2.2319245 -5.684408 3.8930411 1.3221328 2.3600116 5.232352 3.2255993 3.3968284 4.9486194 1.1680919 -0.1769967 0.24852827 -3.274385 -1.0307376 3.8516564 -8.859412 -3.6652365 -2.908094 -5.711821 -2.4069328 4.9990196 -4.782194 -0.45378965 -3.7762945 0.44236675 4.871646 4.2372117 -1.2273932 -1.5632122 -0.633878 -0.67994756 0.11096729 2.477019 -2.2577212 -2.3260894 -8.994296 -6.414217 0.9553615 -1.5785257 -3.886947 4.829207 1.8177636 -2.82471 0.025413021 6.1684136 5.1496444 1.337747 -1.3773993 -4.2469172 1.5191879 4.42818 -4.2184515 1.2684423 -4.513642 -2.036995 -3.5043564 -7.2588696 2.6545823 -6.918489 -2.5467243 -0.55354357 1.6295824 1.5791647 2.809585 2.6183429 -2.3045053 -0.8204013 8.228226 6.730375 -2.190265 2.4144688 1.1750866 -2.5398767 -5.002417 -9.048255 -5.635478 -4.390798 5.2039924 3.1578543 -3.699487 -1.2162471 0.8794569 5.2005672 0.96360284 -0.45177966 -0.27736574 7.49377 -2.2029223 2.5689278 -4.824929 3.4728794 -0.9709657 -0.4142778 4.8499207	(S)-thalidomide is a 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has S-configuration at the chiral centre. It has a role as a teratogenic agent. It is an enantiomer of a (R)-thalidomide.
3011155	-1.2015537 7.5090394 0.32115406 -1.5366153 2.4468992 -10.550091 -5.9118514 2.6743827 5.737366 4.0272355 4.761271 -9.896757 -3.9388666 11.476936 3.4880397 -2.5971262 2.790222 -2.829288 -17.152767 6.2531176 -4.750734 -5.5043783 -8.204519 -3.7118998 -6.7278643 0.5476146 -2.329945 5.264355 1.004579 -4.9202805 3.6048229 1.7990991 2.7509894 5.2502484 9.826594 0.4699081 -0.68988085 4.7575946 4.0656505 -4.2870946 -4.3828106 2.1195877 -2.9706757 -1.0180569 -3.6493764 -1.507123 2.6299577 0.73474765 1.6540065 7.668372 5.6383576 -2.5271506 4.855096 3.4349446 5.669756 -0.16197798 -1.8343916 -0.8314688 -4.3020115 -3.885396 0.18496908 -3.9239569 2.241387 3.1553755 -3.9092855 -2.4300795 1.4208257 2.5882359 -0.767814 0.8960306 0.24509099 1.0012634 -6.7215123 0.7635061 -1.6371243 0.16754074 -7.530422 8.146485 2.6701946 3.7177737 -2.810173 -5.0539756 0.268026 3.7156296 0.49770778 0.22303492 4.6784015 1.4334326 5.8302145 -5.6117687 -2.7080832 -3.4146397 1.6099075 -0.85652626 -0.37876445 -1.0201821 2.7510185 1.5276982 -0.09148912 -0.8248292 1.7638788 -1.5244899 -7.685915 0.31193522 4.7484317 1.0216244 2.9183383 0.53583485 0.90081394 5.474267 -5.4146714 0.13148509 -2.1516714 -3.796584 10.326916 -4.5942373 0.25577003 2.6300652 7.8222404 5.9042335 7.9293666 -1.1630318 -10.830247 -0.74642134 6.5129657 -8.376886 13.77886 4.380695 -4.9145637 6.506912 1.9861853 1.7396572 -8.829795 8.100365 14.280397 2.8400254 2.7609384 -0.9225774 9.7877035 8.884805 -2.496938 -2.4271863 2.5063894 5.195622 11.207728 -4.2703323 -5.3173614 10.102163 -10.83282 1.6094892 8.077039 0.4330668 -12.001679 1.6326532 -2.601265 2.5976565 10.177937 5.870839 8.647044 -6.0801673 -5.157694 -1.5306462 -8.6158085 -3.0885699 3.9004734 -6.011955 17.04216 5.1330686 -2.6006982 -0.99995613 2.8108108 -0.33915913 7.7216635 -4.3265457 2.2340794 -1.1243184 4.3640733 1.6881474 1.7161254 1.7120521 -2.1678 -0.36154 -1.0576006 -3.5931184 6.3471336 -3.534658 -0.66283464 -2.1385024 0.7960821 -3.1069787 7.990208 -0.99034894 -0.69281125 0.2533506 -2.3509011 2.8586783 -2.6888127 -4.2737665 1.0866239 -0.6433658 3.582602 -3.0166526 3.3977253 6.5594068 1.8966097 1.9703394 -0.31128433 -3.4762132 5.0342135 4.2659116 1.0117241 3.7894874 -0.44659197 5.1448193 -0.32366714 7.6002913 2.0961325 4.9667325 -0.15507463 -2.9874055 0.5959141 -12.7206335 -3.126626 2.566047 -5.5823555 -5.3285775 -0.6957749 -4.6419373 4.095425 -2.7693684 -1.0753963 4.550764 0.48790312 -1.0888917 -1.3998058 2.069674 6.2930536 0.4020586 -1.2829341 -1.9851809 -0.061726354 -5.589418 -3.6021392 -0.76798165 3.3672907 0.7653885 2.1847775 -2.6979396 -1.0769265 -1.788988 3.5269425 3.7567546 2.952964 1.292118 1.5729398 5.1731677 -0.49565387 -10.194941 -2.815883 -2.2649736 -4.2442193 -3.1111054 -2.054723 4.222191 -0.88437134 -1.5688968 0.9162604 2.9915051 1.8204192 1.9803172 0.7728242 2.1351795 3.1220455 0.83938646 11.62998 1.6083286 4.282359 -3.120317 1.2210872 2.1844356 0.22267035 -4.528631 -0.43328178 1.2887043 4.6774335 -5.5383477 -0.87246764 -3.770804 3.5899 -2.8124466 1.862108 -1.2290591 8.864679 -3.4825077 1.6360568 -6.46087 -1.1055932 0.8966367 -0.5273659 1.8992373	Nelarabine is a purine nucleoside in which O-methylguanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. Inhibits DNA synthesis and causes cell death; a prodrug of 9-beta-D-arabinofuranosylguanine (ara-G). It has a role as an antineoplastic agent, a DNA synthesis inhibitor and a prodrug. It is a purine nucleoside, a beta-D-arabinoside and a monosaccharide derivative. It derives from a guanine and a 9-beta-D-arabinofuranosylguanine.
14412216	-0.2269695 3.740584 -2.0469685 -2.346255 -1.6232147 -5.585492 -3.2198763 0.9269388 0.53564626 1.3192416 7.4544907 -6.2650194 0.6160186 10.032493 5.2262053 0.44847435 7.951632 0.97136164 -10.516862 3.6913593 -1.9451739 -7.245962 -0.010281801 -2.6660693 1.5944856 -0.43922377 -0.54381603 8.07282 -2.5189621 -1.941094 -0.2244209 -1.6188121 2.915993 4.4059505 1.1660452 2.751312 -0.19221339 3.1245368 -0.5879124 -1.9614965 -2.175618 0.92752546 1.5837309 -7.5486803 1.781023 -0.77507675 6.2061105 -3.9621367 0.9292327 4.9666867 4.5742507 -1.0738313 1.9903381 3.162463 -2.0464587 5.64569 -6.237671 -0.9529998 -2.5095952 -1.5699037 -1.2839354 -1.9720819 -2.623668 3.3605988 -1.7429633 -2.973881 1.9309957 4.627491 -3.1005769 3.446037 2.4183183 -0.03546701 -1.6462951 -0.23661274 -0.15797871 -3.4887927 -3.7763684 9.007376 7.970823 7.3845463 0.63392425 -3.2322805 -1.8081814 1.7672261 0.74010336 -2.509443 -0.62124455 -3.9700315 9.122817 -4.2826996 0.19148257 -3.8857226 -3.5888164 0.028781705 -0.25315937 3.8482962 0.7466532 2.1501632 -5.8055596 0.68754756 1.0709816 -9.198995 -7.67639 -1.0155773 5.35307 0.99425197 -2.024066 -4.413156 0.51845264 -0.5594418 -4.800037 -0.51141655 0.67879534 -0.57815194 7.618221 -3.595831 0.21806644 -4.012491 2.2342124 7.0623803 3.0048296 0.9448159 -4.879498 -1.8870656 7.8643517 -5.8928103 4.438035 4.2091513 -3.196251 3.1993055 1.1356661 1.057678 -8.012065 -2.535334 10.611782 5.829198 0.003383249 -1.2679905 4.7437367 8.679358 -4.095154 -2.3448522 -2.535552 3.9778645 5.0287433 -5.0964885 -4.6571803 -0.08768117 -5.0144706 0.1382528 5.371701 -2.1530266 -13.411308 2.1119144 -2.9736757 2.3395827 5.229988 0.5546569 -1.8854634 -6.5509534 -1.6452694 1.0455214 -2.2090096 -2.8991857 3.7114086 -3.126411 9.067873 3.034265 -2.1439798 -5.8204255 -2.15362 2.2088935 4.4605074 -3.1313663 0.32023227 -1.0674382 1.8249987 1.1888654 -2.800501 4.6042123 2.0291107 -1.6404366 -9.162572 -2.1928542 3.8890042 -2.4005542 -6.5537643 3.9588723 -1.2115076 2.181338 4.780575 1.0811129 1.2876348 -1.2513742 -5.101859 -0.51558036 5.1824307 -2.5242019 -1.3803573 -1.1639882 3.4918008 -6.3287673 3.2463582 3.161343 0.10000065 0.6700159 0.47269127 -1.651979 4.5114865 2.9011655 -0.34791872 5.3699117 -1.3817705 -2.5082173 4.329401 -0.5010428 -0.049472243 2.5628834 -1.1637801 -0.50001466 2.2331197 -6.349559 -3.1784384 -1.655597 -3.8625891 -3.5154526 4.4112606 -2.7410085 1.1042734 -3.9198656 4.060376 6.0621805 2.169823 -2.080681 -3.0356312 1.1474577 -2.0951767 0.51509506 0.59577477 -5.3726616 -0.36326903 -5.055261 -5.912241 0.4795103 0.24093756 -2.3849533 1.296748 1.777323 -1.1866158 -0.31912056 2.1178343 5.091757 1.5174468 1.2909918 -3.2130332 -0.6998943 3.28847 -4.325442 2.6996152 -3.6230888 -1.8789927 -5.2797027 -4.8080363 3.7034748 -6.9845986 -0.53993994 1.6322583 0.26483345 1.7769833 2.2188015 4.2314606 -1.9901525 -0.88754386 11.8202915 6.4446754 -1.3697822 3.344788 5.056408 0.2933213 -2.8698018 -10.201011 -6.386528 -5.1177034 4.5807242 5.010311 -6.1569 0.3663178 0.21871516 8.203751 1.9651672 1.1036896 -0.88239115 8.09334 0.34718597 -0.31083235 -6.289078 2.9776728 -3.4883938 3.2952433 4.234912	Atrochrysone is a member of the class of anthracenones that is 3,4-dihydroanthracen-1(2H)-one which carries a methyl group at position 3 and hydroxy groups at positions 3, 6, 8, and 9, respectively. It has a role as an Aspergillus metabolite. It is a member of phenols, an anthracenone, a tertiary alcohol, a beta-hydroxy ketone and a polyketide.
53477626	3.5164554 69.67815 30.790237 -30.87916 8.546482 -133.74199 2.062552 24.684696 45.696823 34.3816 19.955551 -61.787247 -49.46733 26.643705 18.91777 -28.836931 27.810205 -20.08043 -170.60558 70.55283 -58.301754 -101.06327 -61.715614 -75.81215 -63.015835 40.859505 17.064781 69.060844 -15.8380165 -52.52879 17.733105 -32.705215 6.99548 72.65836 122.16177 19.474888 -44.23977 112.67149 -1.8605424 26.017542 -79.623505 -3.8179488 -9.736973 -7.3300314 -60.55546 -3.2908814 -15.68862 50.328148 -13.642654 137.78848 71.19895 -2.2502925 72.85424 28.249723 98.17538 -21.204096 -11.242209 49.443855 -24.50652 -25.29956 19.541252 -86.68342 13.076522 92.8261 -10.31116 -1.2065185 24.185127 15.322912 15.183437 -45.73508 -1.7619398 21.887741 -76.25983 52.859913 -3.9868279 -28.19188 -95.198 90.790665 -1.5283029 26.63918 -76.85092 -48.86685 -24.37228 40.29967 38.65059 -19.069483 67.46767 30.683039 93.29266 -41.084045 6.419194 18.330132 14.958428 12.49733 -7.2710876 -24.820827 57.47137 8.613025 19.665388 3.2394273 76.583664 14.733327 -97.37617 -11.902436 15.237906 41.681942 0.6893525 11.836296 19.154613 66.87412 -59.3474 49.80877 -6.6485944 -14.4515505 90.031235 -51.68177 -33.897945 41.169147 83.81606 73.477005 92.90948 33.813435 -102.3474 -24.469042 49.60255 -159.33159 115.56623 90.6271 -62.95746 67.364296 45.155067 -0.9243954 -87.79697 108.61636 151.67929 12.537763 48.02395 -4.448778 135.72945 72.82694 -70.96234 2.7612522 17.774118 43.109356 164.97408 -101.85204 -59.143818 130.21938 -95.03933 23.236162 62.47365 27.929798 -82.94579 26.940268 -19.64515 55.565277 131.40897 102.457085 161.03418 -27.885849 -136.12373 9.916162 -73.83102 -29.61964 54.695904 -16.170467 187.75494 69.77316 -80.51221 25.24878 60.479202 95.68478 43.263397 -13.7458315 -30.023527 5.04882 128.81282 89.34641 -61.40503 -58.32731 -52.275997 13.820947 -76.89969 10.312486 40.26428 1.0976648 8.950625 -39.669132 44.700233 27.295462 49.452736 84.63796 5.9026136 33.1587 2.43665 47.497196 22.830997 30.234215 26.805412 16.687183 -25.204847 -10.896272 50.001137 90.27803 44.935253 -31.35142 -7.2979794 2.77436 3.0403037 59.946007 2.392739 -19.407629 -27.195374 -54.104244 -26.952785 40.75796 -41.924835 -6.9624634 66.312996 -46.3455 -29.036814 14.249042 -21.622356 76.4453 -97.13812 -48.047295 -75.5426 25.638294 -1.0193673 53.072475 8.420552 27.961124 -4.675989 -13.833441 -4.0938616 7.898176 110.73161 -1.5377175 -97.02009 -36.425495 -19.027004 -18.91788 9.494061 -19.94903 67.654495 19.066029 10.506174 -51.02687 -31.086325 12.203643 46.033092 15.886945 -42.41058 36.30509 40.905632 39.162174 23.73521 -111.52724 -58.691345 9.237707 -36.803123 -58.512493 17.86395 -22.895615 40.664974 -26.862812 42.55629 0.64192605 80.99192 -27.57599 -9.900026 -5.4774313 8.848497 8.003849 96.8924 119.062386 -27.392551 -62.745747 61.8312 16.816675 -11.773535 -24.342796 -4.8914523 -4.660199 84.81376 -35.158833 -25.47171 -32.091747 85.599174 28.123806 57.728306 -30.331463 124.43168 -13.525866 34.928833 -117.34927 3.0997066 -25.584259 63.199596 48.50158	Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A is a lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, six glucose and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester.
5865	2.5697842 7.6411433 -3.023201 -1.4623641 -5.9290595 -7.3768854 -5.2898693 -1.0853344 2.0420299 9.406656 8.161577 -6.391071 -1.9232122 10.710965 2.891059 -0.064819485 10.889798 -1.2202232 -11.490692 5.6687565 -5.9696116 -11.972307 -8.509516 1.1001002 -6.0185723 0.9479237 -1.1396253 12.976596 -0.2518714 -6.486849 -1.0863461 -1.0562665 -0.14143321 5.7231317 7.4401693 2.4172113 -2.1248794 6.3942885 -5.097105 0.73602986 -4.7818294 3.39302 10.668675 -5.246156 -1.0436611 -2.5117674 2.8043005 -2.936928 -4.1819663 4.0888724 7.606375 -4.6761584 5.41393 0.68393385 1.9131734 7.807865 -0.9463159 3.5237725 -2.820669 -0.80469936 7.155843 -5.080937 -4.634818 8.0829315 -3.7026634 -2.156827 4.3061495 6.3271136 0.9969144 -1.5473123 -4.143934 2.4075093 -5.584219 0.15244938 5.566147 -4.850941 -0.6781226 8.994199 4.1797075 5.4526854 -1.5627211 -3.9692638 -1.0933286 6.6495724 2.1372685 -7.4838743 4.8870115 -2.467728 12.043074 -5.0537677 3.9084215 -0.99951714 -2.6466534 1.5283076 -4.181988 7.162723 -0.09537073 1.5175301 -5.508911 -2.521637 -0.7165315 -9.204076 -9.667098 -1.520687 6.4812884 2.2544804 -4.863617 -8.381983 -5.0932045 8.5278015 -9.460275 0.04935831 3.1470015 -0.3798492 8.460961 -3.0552692 -0.94360447 -2.7555697 3.626746 6.0604057 2.2121267 1.994705 -6.7289453 -2.7695704 8.219903 -9.71572 8.786892 5.177449 -2.8999293 9.491217 4.4758644 2.458482 -9.022587 0.8018801 10.155245 5.409336 6.2744675 3.6757185 8.409417 8.016732 -4.713371 -0.15181807 -1.1227087 4.711895 2.1047993 -5.9981785 -6.423946 3.0341418 -3.126901 -0.9898371 -1.2009557 -3.5067236 -8.782044 0.6545582 2.1701539 -0.5353335 6.8075953 3.124639 3.851306 -3.3544688 -3.5113492 2.8129961 -7.311556 -4.308271 -7.5775437 -3.3131573 9.627516 0.79881775 -8.586922 -3.1170893 -0.13677987 4.2349105 3.3483386 -0.57569647 -0.79789484 -4.3875694 2.2845871 6.864176 -2.3581138 4.138991 -2.0121732 5.325922 -10.459816 -1.5446535 5.5829153 -0.22883335 -6.943166 5.468774 1.498325 1.9470384 7.772072 5.493365 5.567242 -5.1688333 1.224815 0.9625281 10.66483 0.66101605 -0.29855278 2.177894 0.39030227 -3.6336555 4.466113 6.8400393 5.4928856 6.5001106 4.511768 -1.0545616 3.2507815 6.557133 -0.22205657 2.013118 -2.69909 -6.631248 4.9787874 -0.264037 -1.8097527 -2.0577457 -0.6748885 1.8318838 3.9660468 -5.9456563 -3.443311 0.21306373 -0.93886244 -6.4296746 0.7905946 0.6718213 0.67154634 1.2810909 0.92932284 2.1863573 4.0373955 -4.0836644 0.88895017 3.2995193 2.1653683 -1.0737983 -1.6612219 -9.483984 -4.3913994 -1.0357822 -6.35682 3.3278942 -5.738994 -5.491029 0.16276221 5.17865 -3.0165455 -5.0964975 4.397585 1.4499893 -2.8415542 2.1137376 -0.9784151 4.826542 4.911314 -1.2043703 3.2801685 0.8564164 -5.884251 -1.2926924 -4.6694794 2.2212296 -5.244185 -5.213372 2.0306914 -3.1463215 2.3350837 -3.496648 0.5153912 0.19551048 -4.688701 8.39674 8.967274 -0.94820917 -1.4803865 0.6202464 -1.777901 -6.4903655 -10.746094 -4.4660583 -1.6958164 3.6481593 2.3210883 -6.228089 -9.217741 1.3925877 8.5023575 3.9049153 1.4781786 -1.8860748 12.863932 1.3638409 -2.7633123 -8.5822115 4.6546793 -2.565549 2.277625 6.616279	Prednisone is a synthetic glucocorticoid drug that is particularly effective as an immunosuppressant, and affects virtually all of the immune system. Prednisone is a prodrug that is converted by the liver into prednisolone (a beta-hydroxy group instead of the oxo group at position 11), which is the active drug and also a steroid. It has a role as a prodrug, an anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent and an adrenergic agent. It is a 20-oxo steroid, an 11-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.
439998	-0.7990325 4.2892766 -3.6875865 -4.7656536 0.09464309 -7.9576674 -1.6201403 3.6750343 -4.8660483 2.83 2.8506866 -9.7123 0.35546592 -3.080258 -1.9537923 -3.1014543 0.09719491 -1.1770113 -9.642545 4.13912 -4.9052544 -4.335832 -2.312941 -6.752565 -2.053541 1.8525163 1.28408 3.206818 -4.807965 -6.861047 -0.82893693 -1.4030527 1.5585067 6.0909634 2.5013351 3.5937521 -4.095116 5.181111 1.8553159 7.724595 -4.3669333 0.8376577 -2.631129 0.2877973 -8.604525 0.0750029 -0.99880254 1.0296278 -3.8999767 4.6982756 3.6033487 2.5364006 0.21826622 3.8641782 4.3443713 -0.029731307 0.20488997 0.8346292 -0.58262813 -3.2946985 1.0699675 -5.43057 5.589411 5.847175 -4.6036615 4.5235295 4.3886766 3.0550387 -0.21400131 1.8352582 3.6073222 4.064877 -6.7775354 0.91955703 -3.5277617 -1.962976 -3.327045 0.40822893 0.7618669 6.2840476 -6.8500566 -4.9968514 -3.8419359 6.435049 3.1985273 -4.563227 -1.1175251 4.642212 5.4743085 0.046156704 -0.8796358 1.3742628 -1.471891 4.2693386 -1.2398304 0.803502 0.23018533 -3.8126085 -2.3206804 2.0714698 3.1591165 2.177052 -4.759872 -3.9268079 -0.561627 -2.1459987 -1.4548674 0.992655 -1.3721079 4.041344 -4.3530784 -0.5827447 -5.3792653 0.71606135 0.74838495 -2.808084 2.8882685 3.6048267 1.8395436 5.492165 1.5941907 -0.27351967 -5.08412 -1.6691778 1.2047904 -3.6098096 7.624541 9.00652 -1.2491306 0.7281598 7.739822 0.25230405 -3.1701555 4.764515 4.3679748 -2.7804735 -2.0364945 0.34308892 11.82788 -1.223473 -1.9399316 -1.3308461 2.043987 4.708791 9.546241 -8.456189 -4.1350093 6.2465725 -5.3284087 1.263331 2.9153047 -1.2149202 -3.722908 1.4006928 -0.15900235 2.3052979 7.7387643 5.1706905 6.4773397 -0.93975854 -8.064804 0.3643192 -2.2916832 -4.2788715 2.117533 -5.8736897 10.810581 3.7842205 -2.8844144 0.06636787 -1.4323359 3.6333592 2.9722114 1.0143619 -0.237054 -1.7532911 11.521418 6.1078987 -8.045624 -9.936346 4.7926927 -3.355414 -6.3558216 0.45975497 6.2643924 4.729671 -3.3726313 -1.4673939 4.906907 4.5157185 8.829774 6.596398 2.8000169 -3.23483 -4.220834 2.6137233 3.134592 2.6682878 2.9877841 -2.7808788 -7.023576 -3.444497 1.0986304 4.000221 -0.27164522 -2.5167587 4.0479627 1.904629 4.802301 3.71044 0.21795525 2.3221724 1.4577394 -2.1592972 4.2911367 1.2178262 -5.883381 -1.4955978 5.9533362 -0.039293066 -1.6466981 2.420763 -4.2730036 4.4854903 -10.364527 1.6795528 -4.025306 1.0251224 -6.3206387 4.4216714 -0.37567353 2.5713305 -6.3096967 -2.307659 0.7789725 3.215168 4.356487 -0.32572284 -1.7179085 -1.0828749 2.0576878 -0.36843735 -0.66505754 0.52124417 0.96947575 -4.341658 0.45207363 -1.8782572 -2.8306224 2.4541712 7.046352 1.8768375 -2.595744 4.2068024 -2.0634267 1.7585042 5.9826694 -5.639818 0.6716181 -0.61386013 1.490932 -6.4662504 -0.54203933 -1.7287582 1.6594714 0.7931479 3.720916 2.2169313 4.295506 -3.197151 -4.7199016 0.89441854 4.2481194 4.0821643 4.147997 0.6004891 -2.3447628 -0.8021338 -1.2465136 -1.5432684 -5.117927 -2.214986 1.4348 -0.4446832 5.989544 -1.9102118 2.1707017 0.18217827 2.5654817 -1.3748865 8.318446 -3.781567 4.1593122 -2.8744338 -0.77467954 -6.0725837 1.3124166 0.6402541 5.5704484 3.7183921	(N(omega)-L-arginino)succinic acid is a L-arginine derivative, a member of guanidines and a non-proteinogenic L-alpha-amino acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (N(omega)-L-arginino)succinate(1-).
54674461	0.04063417 10.517518 -4.6595597 -5.7701483 4.308308 -8.653418 -15.009569 5.461611 -2.430742 5.276444 9.115802 -10.507712 0.27462685 13.964777 3.5846581 -4.912788 5.996378 0.27568334 -16.672796 6.5893927 -7.9237514 -2.2022712 -3.7929988 -7.559714 -3.8090398 -2.8678267 -0.94296175 6.794969 -0.5452795 -6.020171 1.3134065 2.882239 4.006651 8.350746 2.3681872 5.0334516 5.8444977 4.7064743 3.3518944 -4.8230543 -3.4829826 2.6615949 0.55798846 -6.297529 -5.8748784 -4.2567 8.67795 -5.642906 2.138446 3.2563884 7.8056273 1.2543627 4.791973 6.6293273 -3.5682297 -0.036454678 0.15144335 -8.528428 -7.253036 -5.7669325 -0.2153553 -0.22747555 1.3246143 2.6398418 -3.8317804 0.3672013 -0.42827514 0.8824041 -1.6062558 8.982003 -0.0679664 2.1100523 -6.4889536 -1.5586197 -5.1159525 1.6405474 -4.2623477 9.682058 11.429204 10.170055 1.8753915 -6.153051 0.96811956 4.098735 -1.553829 -0.28183046 2.3186522 0.722911 12.222319 -6.0181336 -7.7786694 -9.283661 0.32814306 -0.7374697 0.28101832 2.7225096 1.6018523 -1.6576971 -6.1195307 3.0269206 -0.66930425 -6.835504 -7.691638 -2.9344585 2.8147304 1.9947692 4.678707 -3.0267653 0.3458982 5.047031 -6.6183305 -3.3577595 -6.2783113 -5.4980516 10.590439 -7.192926 3.9997938 4.695563 4.8622055 9.081139 8.187401 -6.2431026 -12.251747 -0.1215215 11.714452 -6.97747 15.361195 6.312696 -0.45080978 5.8089504 10.036428 0.7942061 -14.6269865 7.171484 16.522364 4.6498055 -2.2208989 -5.2017946 6.9248962 10.528152 -2.267218 -2.795852 0.22871897 7.7892814 11.220911 -10.56208 -6.6502013 7.2208934 -14.661344 2.435585 12.390874 -4.5710316 -15.864432 3.365211 -5.388698 -1.6610582 9.25958 4.5136447 3.419976 -11.763855 -1.3598096 -4.0226035 -10.189217 -5.4299035 5.4572268 -10.749455 17.575743 4.1470375 -1.3929012 -1.672007 -0.79909825 -6.394624 14.212826 -3.6388001 8.637971 -5.550581 5.691584 -1.4720318 -2.5879056 1.7607794 10.473331 -2.0504515 -0.09687836 -4.1043777 12.050633 -0.65682805 -9.3547 5.304794 -0.39036542 0.319217 16.563347 -3.3474283 -2.697172 -5.5062704 -6.5614715 -4.1400375 -0.28603777 -5.046841 -0.5814516 -1.679537 6.223478 -9.91677 3.218798 3.8597631 -1.6561557 4.8448167 0.6788693 -3.7334259 12.220131 5.5030594 -2.7052698 13.762596 6.0475 10.42118 9.391035 6.9666767 -2.0090938 8.314807 -5.433248 -2.1824598 4.8506203 -18.635818 -10.341698 -2.3575828 -12.187576 -2.0836475 9.600997 -8.635401 4.0892935 -6.515565 0.4438164 13.261426 0.49830377 -5.935353 -1.7726468 5.6692204 1.2156124 2.5638328 5.602996 -0.08223514 4.62617 -9.342566 -8.1661215 2.4852095 0.13542172 -2.7311025 7.887293 1.6677363 -4.4853935 1.7298155 4.9774837 6.9174705 9.974278 -2.226669 -7.0165577 2.540042 4.8109097 -10.400972 3.2805073 -10.931512 -3.119674 -4.2099338 -7.2528567 9.331032 -7.5696206 -1.5489092 -3.6177757 3.4111304 -0.26107258 4.8559513 3.6546698 2.0890617 5.8033786 9.738968 17.314571 -8.598794 5.4342327 2.629851 -1.792203 -0.81536674 -7.3989406 -6.868661 -4.935657 7.569848 4.482176 -4.5752068 5.5855827 -3.7687476 1.915014 -6.7334514 5.186737 1.0096253 10.330528 -5.052702 1.9178663 -9.698131 1.9097455 6.431467 -1.2990645 4.5185237	Vericiguat is a pyrazolopyridine that is 5-fluoro-1H-pyrazolo[3,4-b]pyridine in which the amino hydrogen at position 1 has been substituted by a 2-fluorobenzyl group and the hydrogen at position 3 has been substituted by a 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl group. It is a soluble guanylate cyclase stimulator, used for treatment of chronic heart failure. It has a role as a soluble guanylate cyclase activator, a vasodilator agent and an antihypertensive agent. It is an aminopyrimidine, a pyrazolopyridine, a carbamate ester and an organofluorine compound.
5353272	4.300236 8.450972 0.91297406 -5.8939266 -2.1332955 -5.5688057 -5.9149027 2.926286 -9.151523 6.796999 10.259041 -6.557392 4.5646963 2.34288 1.8707504 -4.174144 5.1697063 5.3093424 -12.640519 3.074693 -2.22566 -3.5091212 0.0037246644 -9.597647 -5.6070037 5.09512 3.9583032 11.324536 -5.70485 -6.5700035 -0.49336255 -4.4288697 -3.2485838 5.324271 12.322355 7.70898 -0.34396598 7.809348 -0.6072803 5.3272414 1.4314718 -6.953695 -0.95478296 -0.7222692 -8.396727 3.512879 -0.6256851 1.7926899 -2.5416882 3.1350594 7.148927 5.724908 6.0353756 5.919883 1.3013649 -4.991196 -1.7676301 1.0076314 1.6705422 -5.1105766 0.6740815 -9.100688 -0.41096452 10.876933 2.7095 0.81637365 2.418826 -0.62136596 4.6511636 -8.230799 5.18914 -0.9482788 -5.5010977 1.5673717 -1.4909941 2.7187154 -4.1971073 7.654448 3.9017706 2.9656997 -4.3709083 0.5649764 2.5507598 10.183268 1.572181 -1.9596931 -2.1494083 -0.5297537 10.392012 -6.748165 2.9004622 3.064487 7.5362463 -2.0608573 -1.2951673 0.9138492 -0.95994586 0.30937266 0.75239104 3.38223 4.407906 0.73720235 -6.009134 -2.3732336 -5.99736 5.82893 -2.1144779 2.1332085 3.993038 6.1494064 -4.99707 0.62872636 -10.860472 -5.138836 -1.457363 0.840887 -6.874605 7.4812465 5.657702 9.700582 11.837364 0.80563706 2.5940692 1.5132829 7.5544424 -16.264032 8.33145 11.920795 -4.8454103 8.172347 9.78206 -5.6848145 -4.3281603 2.0368438 7.7971573 -5.553107 2.4314442 0.5065866 12.305994 3.2400928 -2.89084 0.8636642 2.7641404 5.2867885 8.549092 -14.921763 -4.3198137 8.192433 -7.371345 -1.0657662 -1.4943666 -2.665442 -10.134781 3.530234 -0.90461296 0.29126027 0.30752364 9.002226 13.48827 -2.4478798 -10.67765 6.5769153 -0.4198702 -5.2841682 8.374287 0.6908635 3.6347716 9.401485 -3.0017166 5.307017 -0.11174806 8.873035 -0.8010397 2.8672202 -2.2385108 2.9545953 12.212952 3.6963754 -6.700608 -6.2045608 1.6616473 1.6887689 -6.940425 -0.065024234 7.0613446 3.6705723 -4.705327 -2.0465071 4.0176206 6.827553 2.7968316 11.156951 1.0064108 -3.2659485 3.5954282 5.677117 6.5433664 3.6062534 6.1253123 1.9886951 0.17395034 2.061177 1.6384996 -0.28279662 2.7189798 -4.691156 1.091993 -5.033985 4.1155257 -2.2261882 -2.0040166 3.0904143 6.9333496 -8.572887 4.524226 -3.854348 -0.24154045 -6.3796835 6.5943456 -4.0811048 -3.2439399 8.885175 -5.1032276 4.594867 -14.927571 4.360044 -7.6366777 0.11996864 -4.154397 6.0090003 4.037934 1.8235583 -0.25301617 -4.4256253 3.0437534 -1.6999801 7.671483 -3.3919744 -7.180098 -7.205595 -3.604855 -1.8092982 1.9072871 -3.4731789 1.1306239 4.804866 -2.7036743 -0.54769725 -4.806112 9.897631 8.151923 1.3910131 -0.70724064 2.783234 3.0045838 -5.799203 9.726538 -2.3329296 -8.401613 -5.0892706 4.686301 -5.519284 -3.973064 -4.0895677 2.141141 3.3535073 7.9559426 -3.9255617 7.8647585 -2.7073774 -4.3539753 -2.330801 -0.0657295 2.1121225 -0.57880414 11.677722 -1.3891664 1.7656802 6.5866566 -4.813381 -7.7550144 6.0046296 -3.1270776 2.0433435 7.4929295 6.119622 0.6636585 -2.8751795 7.6519957 7.356863 5.791859 1.5369927 4.913967 -1.7732517 2.3842225 -1.8292562 2.0109565 1.8674308 2.6110177 2.1978621	12-HETE is a HETE that is icosa-5,8,10,14-tetraenoic acid substituted by a hydroxy group at position 12. It is a metabolite of arachidonic acid. It has a role as a human metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid.
122198282	4.4322257 9.390146 0.9269652 -10.235767 -0.46730095 -10.8894205 -5.5296187 6.7071514 -10.718664 6.6786404 10.8591175 -11.519286 5.2883196 -0.68879557 -0.06023497 -8.533526 2.5364091 3.9757218 -17.138535 6.0984263 -7.224801 -8.143704 -3.7649877 -14.6849785 -5.722954 7.5318046 7.289315 11.497538 -8.093691 -11.517284 -1.6331675 -5.086417 -1.5052505 10.529739 12.026188 10.293239 -2.5183852 11.40667 0.798556 10.112909 -2.2718384 -6.5924325 -0.14761186 0.16097143 -13.27914 4.1972075 -1.1387261 2.4912198 -4.5730224 4.887982 9.889012 6.450929 4.589129 8.517188 3.0452168 -5.057449 1.9308658 0.61352324 1.9808382 -7.105494 -0.95024836 -11.302862 3.8798132 13.680272 -0.14273044 3.0089402 3.7224896 0.6925427 2.6981087 -4.849521 6.8135977 2.9002743 -8.914096 2.2877388 -4.6872387 1.2802328 -6.403943 5.375952 1.8968576 6.2910266 -9.060102 -2.435872 0.08737485 12.445945 3.943678 -4.0112505 -2.229888 2.8301387 11.652274 -4.4020677 1.9918522 4.4377747 6.116049 2.4040756 -0.6025904 1.7205411 -0.46985653 -1.8535892 -1.4922252 4.9630523 6.950629 3.8698866 -7.0820427 -4.0971937 -6.2150974 3.7549803 -3.3536937 3.5647385 2.0515635 8.363829 -6.299005 -1.1260194 -13.184463 -4.6215434 -1.0589336 -1.878043 -4.161602 8.383028 5.9718323 12.838874 11.5299015 0.8675827 -2.661179 0.7109482 6.495284 -16.552555 12.225882 13.250697 -3.4979432 6.367305 13.568775 -3.4707468 -6.1234994 5.8571744 10.364248 -6.973496 0.24741687 1.5496438 19.349348 2.2226133 -3.6181715 0.11640167 4.976111 8.868324 14.075181 -19.040476 -6.560576 11.286738 -9.194287 -0.2960919 0.9662262 -2.2375247 -10.598713 5.360838 -0.52883273 -0.4196933 4.3975325 12.0006695 15.570127 -3.2129846 -14.553609 6.244842 -2.830769 -8.446041 8.465327 -3.8801897 10.930831 11.391437 -4.924878 5.4929743 -2.043925 11.083079 0.5771521 2.22368 -3.491739 1.4577473 19.703045 7.506996 -11.459878 -12.880769 5.9428024 -0.7380492 -10.231181 1.4684948 9.6233425 7.120474 -6.7434525 -2.0516033 5.553571 8.824856 7.6483703 14.403015 1.1189992 -6.597468 0.784242 5.833341 7.1158895 5.2209144 7.7173085 -0.7408813 -3.8372626 0.18610859 2.6453245 2.7008846 1.159488 -6.450681 3.2111568 -2.9359107 6.4754868 -0.4674858 -0.038946494 3.9035223 6.7035108 -7.295326 6.2268486 -1.2417469 -6.4381156 -4.7800813 9.404237 -2.771756 -3.0073173 10.828925 -6.690234 6.506867 -19.325342 4.3847275 -7.9247026 1.8205533 -8.299264 8.92223 2.078146 4.6554594 -5.2030926 -6.282819 3.9034872 -1.1052791 8.370254 -3.3863983 -6.359749 -6.6962605 -1.2322643 -2.2682796 1.2509995 -4.651207 2.501394 2.5811415 -1.4660985 -2.9642084 -7.738449 8.4688425 11.42848 2.857174 -0.8990568 4.056907 0.015284203 -4.7542357 12.623235 -5.1952252 -7.206609 -5.372719 4.9272327 -10.475821 -3.7526674 -4.1330895 3.660264 3.6634257 11.041771 -1.608894 11.843627 -4.597062 -5.657585 -2.4530334 3.6287239 4.891337 4.5966086 9.830331 -3.0152702 0.9985641 4.0169754 -5.2829905 -10.075604 4.4779162 -2.7152903 1.822842 11.301854 4.8828006 0.71783024 0.7232723 10.382508 5.115266 13.752003 1.3409499 6.930546 -3.041006 0.7604215 -7.73172 2.6411614 3.207782 7.8641887 5.360596	Leukotriene D3 is a leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which an L-cysteinylglycinyl group is attached at position 6R via a sulfide linkage. It has a role as a mouse metabolite, a rat metabolite and a xenobiotic metabolite. It is a leukotriene, an organic sulfide and a dipeptide.
25246198	8.026775 22.333313 5.471857 -12.723757 10.196012 -27.405384 -4.3283668 21.224218 0.3270152 15.440092 18.605345 -21.999466 -0.20078872 4.5501533 3.4093142 -11.822072 4.5684276 5.6301103 -40.099224 12.03429 -24.190258 -20.017416 -18.055307 -29.490658 -17.462097 15.971657 4.0567656 24.580381 -12.868565 -17.533182 1.4204592 -4.397725 3.5994961 20.776861 24.25821 12.891811 -2.4829822 33.58605 -2.3031387 10.446666 -14.857351 -9.404642 -5.457719 -9.363376 -28.810106 -1.0824755 3.700749 3.6680822 -2.4638608 16.320793 26.1692 3.4636245 17.433596 16.659773 22.544737 -13.448161 4.279685 -2.665724 -6.5762286 -15.693519 1.9276288 -23.248302 11.782524 29.093903 2.7819037 -0.97053397 3.1877103 0.3754886 8.004104 1.8301262 -0.515006 4.047865 -23.944527 16.228199 -2.165617 3.1674843 -16.897728 14.714852 6.119877 6.75148 -15.253832 -11.130701 -0.018869787 15.887324 3.908917 -2.3779197 16.1538 9.220085 27.701042 -16.492983 -1.2842791 6.2270107 13.644327 1.9323916 -4.5608125 -2.6927786 15.577077 -3.0350184 12.251119 12.496234 15.6087475 14.602526 -16.33713 -1.5693372 -10.529621 4.1022873 4.5063486 2.4784143 11.805666 31.002535 -21.69345 4.0701427 -19.049648 -4.076117 14.9230795 -4.293554 -3.635523 5.4101 19.059084 23.250328 28.7164 3.6802723 -33.287605 -0.96593225 14.443031 -35.440792 33.76314 24.245636 -1.4278305 26.000696 24.665913 -7.5382595 -20.439548 22.856035 32.64835 -2.6497128 13.766577 3.9465415 39.12676 14.266604 -9.133209 -3.4589484 5.351338 21.026567 37.856003 -37.08743 -13.097148 37.20595 -32.0097 5.698921 20.247353 -0.01204963 -28.780624 7.28874 -14.703282 10.366366 25.57708 31.283617 38.24453 -11.646876 -22.83563 3.0209112 -28.69294 -17.012241 16.58981 -8.379475 34.825573 21.770264 -19.107607 5.560604 11.012549 19.953333 10.1462345 -5.8908863 -1.1668255 -7.1957083 37.616085 13.3228655 -16.281183 -17.757156 2.713171 -1.0752507 -10.664185 -0.55562073 23.111567 7.037774 -3.591505 -4.130609 8.552877 8.282827 17.406534 23.939829 -0.8450052 -5.3098993 -6.040382 9.187319 2.1068878 4.4414535 3.5267787 -0.20932144 -15.720902 -11.705168 15.753542 18.867338 4.6277304 -6.5004525 3.158667 -3.1480937 10.948503 12.986908 -0.4917622 3.5544083 6.7220163 -6.8838325 1.4222319 10.529359 -14.248043 7.1543016 21.44867 -5.7019067 -7.533208 -3.0512455 -13.260902 12.553315 -35.215816 -7.683366 -10.9801035 1.370557 -5.652618 6.804671 -1.4602273 13.857505 -13.571442 -9.369257 -1.097229 2.7857423 29.32181 -2.4840446 -7.142003 -2.4376707 4.508355 -4.3160925 2.3134995 -7.4776754 14.887769 2.2162745 5.153087 -12.363317 -7.815424 6.7539716 19.647453 5.816869 3.5721233 3.134724 -1.2518077 5.2023215 9.711436 -28.844807 -13.534291 -7.801326 -2.3864923 -15.044556 -4.882307 -7.2360787 12.338675 -4.855565 8.750883 -6.054791 16.543493 -9.359257 -6.711693 1.2547755 14.004585 0.042165026 20.777388 17.644966 -8.79243 -18.063673 8.204225 -3.1237068 -3.912363 -8.57555 -11.36276 -2.9410748 20.739645 -5.4576206 1.8386897 -6.3773775 15.429009 1.038133 22.237871 -1.6591356 20.053598 -4.487441 6.5005193 -24.455841 5.1340723 7.2371345 11.365612 12.872289	Hexacosanoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of hexacosanoic (cerotic) acid.. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hexacosanoic acid. It is a conjugate acid of a hexacosanoyl-CoA(4-).
126961127	-3.025621 2.4101267 -1.7354181 -3.2850807 1.0270615 -9.442707 -3.324576 1.8454697 0.06646468 1.037598 5.8557606 -7.640107 1.0774792 10.725663 8.470937 1.1081225 4.9832 0.5627407 -12.348312 4.617572 -2.768858 -8.215749 1.1944855 -5.735503 2.7783508 0.2051533 -0.5057433 7.9001517 -2.0578964 -1.8302863 -0.12523416 -2.0247164 5.0206547 4.901826 1.1803613 3.331797 -0.2567524 2.1986876 0.40256268 -2.9062424 -3.338984 0.87908983 0.647964 -6.6129827 2.2552774 -2.2268426 7.813988 -3.0084147 2.1438034 9.513577 5.659752 -0.14723548 4.157275 3.3671272 -1.1291438 3.7264194 -9.028764 -2.1405406 -2.0460324 -1.5932883 -2.5575337 -4.015003 -2.1774087 1.4655807 -0.18524699 -2.520817 2.1217358 2.6288505 -3.94276 4.849639 4.5679035 -1.45992 -0.18654224 0.79137456 -2.2692192 -6.2888603 -6.8453965 10.859282 8.3637705 6.1251945 2.218898 -4.5284815 -0.34844518 -0.80107576 1.3412732 -1.9956789 0.55200803 -3.727397 10.570908 -3.9358952 -0.700207 -6.778218 -1.0039023 -0.5564324 2.0245826 1.8673294 2.0614052 2.0030737 -6.1814632 -0.09143939 2.2128234 -8.29747 -9.264206 -1.6320311 7.2851095 1.5678957 -1.6700374 -2.3047504 2.5705934 -2.9742768 -4.988353 -1.4727293 -0.97268444 -1.0261421 8.63233 -5.1320276 1.0291612 -2.8400898 2.9657757 8.067901 4.1007566 0.5498331 -6.433753 -2.4669511 8.362798 -7.2363067 4.5851974 5.8320627 -5.8777623 2.121308 1.2653033 1.3325571 -8.442378 -1.8095328 11.586266 7.218399 -1.3940488 -4.117935 4.9434295 7.4801006 -3.640215 -1.216975 -1.7250729 4.0171213 11.147875 -6.958799 -2.6132474 1.0740076 -7.6399837 1.0108804 9.348679 -3.4933286 -15.396607 3.4661787 -4.35598 3.4274387 7.981407 1.1057724 -1.7231834 -7.686328 -2.6221943 0.7857574 -0.42721546 -3.2912822 8.001599 -2.4915416 13.481315 4.1091094 -2.2395048 -6.307726 -0.9276381 3.4614217 7.5766582 -3.0793865 1.2640929 -1.2277548 4.3892393 1.5891947 -3.624026 5.352236 2.349305 -2.6533215 -11.064145 -4.5761175 3.4078422 -2.8311522 -5.5420957 2.4581652 -0.26754746 2.5419118 4.8869476 -0.08346605 0.88551277 1.7064607 -7.822708 -0.07596475 5.5942187 -2.9190164 -1.3848082 -1.4999858 2.282279 -9.821415 3.0667953 3.5562108 -1.0773613 -1.925266 -1.5707992 -2.7451313 4.9971743 2.0755997 -0.5082983 6.9345913 -0.22228053 -2.2866921 3.1975017 0.8804358 -1.2303526 4.1440287 -0.29708064 -4.644737 2.5681243 -8.439881 -4.5513167 -0.36922833 -6.2408075 -3.2197921 5.02693 -3.7685485 1.7400365 -4.8596935 5.521272 7.96611 4.6323085 -1.3717619 -4.454503 -0.54238075 -2.4338946 1.8730412 -1.1940022 -4.9178853 -0.2221895 -6.1334615 -6.2605596 1.1781802 2.857323 -2.0265706 2.125564 -1.3601644 -1.7445265 1.1164696 1.9758694 7.877868 1.1874368 3.6390562 -2.2635295 -0.04361699 2.6824627 -6.773491 -0.19630831 -5.1385107 -0.52378905 -6.1074705 -5.3462033 2.9576092 -8.241565 -0.51549494 1.1073939 1.6083905 1.2552183 5.2788625 3.7579205 -3.2677615 -1.1927756 11.583639 8.263963 -1.4010516 4.371386 5.9114957 2.934081 -0.42894083 -9.010845 -6.501138 -3.5569012 6.4892325 7.0561705 -6.722067 1.8801057 -0.39669594 8.577663 3.029033 -0.223486 -0.014868334 7.490925 -1.1691761 2.380001 -5.928035 4.801982 -4.1044774 3.7521086 3.784501	(4S)-2,3-dehydroleucocyanidin is a chromenol that is 2-(3,4-dihydroxyphenyl)-4H-1-benzopyran carrying four additional hydroxy substituents at positions 3, 4, 5 and 7. It is a chromenol, a polyphenol, a secondary allylic alcohol and an enol. It is a conjugate acid of a (4S)-2,3-dehydroleucocyanidin(1-).
44263860	-5.4893503 12.745261 5.8216653 -1.8980213 0.1236773 -37.329575 3.9706483 -1.5594971 23.235382 9.353045 -0.5661545 -8.684638 -18.88336 13.042714 10.0735035 -3.425505 11.612975 -17.457466 -45.764496 21.78763 -11.674596 -30.336184 -22.080318 -9.085304 -17.508701 3.989408 4.791235 13.480421 3.792786 -11.292033 6.355983 -4.0938945 5.9470887 17.476816 33.254166 -0.2742957 -10.08322 19.639715 3.1031575 -0.11033439 -21.90549 8.6451645 -3.1014152 2.1151652 -5.3620925 -1.3037419 -1.1595237 13.178062 -2.9367518 41.22462 14.414617 -7.2160835 20.045153 3.0818493 29.874346 1.1255401 -7.7613473 20.81154 -7.5892444 -3.793745 9.335296 -14.6124 2.0865977 11.756523 -12.441004 -0.7000606 9.73058 8.46887 -0.69089067 -15.346653 0.739225 8.406637 -21.626484 8.406559 0.4911898 -13.659605 -34.552914 21.993414 0.45038328 4.9883466 -20.520971 -14.158996 -10.430875 6.2908754 11.037416 -6.0617547 16.549734 3.8815212 16.498356 -6.783557 -2.9288192 -0.5352087 -1.1762279 7.326703 -5.7104635 -8.518356 16.308958 4.5830765 0.82198906 -8.268119 19.548788 -3.0170884 -26.573872 -1.7269411 19.54081 8.129426 -4.275354 1.1432881 2.4341118 10.8880825 -15.329675 11.871093 7.221999 -2.936249 29.541878 -19.252108 -7.9802938 11.471306 20.50127 15.288795 17.35231 6.904362 -20.948019 -8.105302 14.155199 -38.437798 32.125896 16.228203 -25.305246 15.5939455 -0.9037061 8.632277 -26.275513 32.63529 40.615948 8.726991 9.81774 -7.4248953 30.48813 27.454279 -15.050362 -0.8214503 6.337772 8.683107 40.696705 -14.750844 -14.692288 31.853514 -24.808178 3.4130442 15.583503 8.559464 -17.981432 8.153434 0.5079833 9.921702 36.358406 19.094856 38.212017 -9.319416 -36.68276 1.398073 -17.271889 -0.8035121 10.361482 -5.069242 53.242462 15.994361 -22.903852 -1.4313893 16.087809 22.577213 15.630731 -3.5884907 -6.5733953 0.38329434 24.997099 25.191881 -7.0814223 -3.9802706 -21.049006 4.112271 -19.987564 0.93775547 1.8598292 -6.893819 5.8377914 -15.621198 7.1129107 -1.6415676 12.945113 10.257575 5.871795 12.824096 2.086792 13.6658 4.0777965 2.109048 4.7646127 4.6890974 1.5968201 -2.5770378 10.844988 27.120287 10.30918 -1.3011063 -3.4767983 1.4351842 -0.9663775 15.195629 4.054022 -6.0132256 -14.657695 -7.6451902 -9.951228 17.124432 -2.8871632 -0.40331075 7.868696 -11.236586 -3.4080215 -1.6517001 -2.3640347 18.566961 -7.9826736 -18.3657 -18.39403 7.2231946 8.143513 9.140104 0.29827243 4.62682 4.9047637 3.214557 -4.4320354 3.2597237 19.52029 -1.3765705 -26.93771 -12.391581 -6.0663695 -1.950106 -1.4677484 -4.522417 16.430416 4.640343 3.9362397 -12.861039 -5.5831494 -5.4693522 7.1781955 6.358355 -12.705067 12.176536 11.293806 15.972892 1.1644144 -28.408293 -11.491899 8.373961 -14.341406 -11.943567 4.1258254 -3.0372705 3.462893 -7.6973147 12.74443 11.20445 20.472115 -3.7104485 2.5743992 -0.17517631 2.590282 2.2503414 29.647768 25.522823 -3.3529289 -13.131771 13.296537 13.373227 -0.45779973 -5.6278186 5.4126973 2.3748467 18.344904 -18.424633 -12.269982 -8.254881 23.515831 6.3794394 9.879578 -13.141909 34.462402 -3.91642 7.5999293 -30.837257 -5.1156344 -8.350094 15.763895 7.2721105	Alpha-L-Fuc-(1->3)-[beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc is a branched pentasaccharide consisting of an D-GlcNAc residue at the reducing end with a beta-D-Xyl(1->2)-beta-D-Man(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and a D-Fuc residue attached via an alpha-(1->3)-linkage. It is an amino pentasaccharide and a glucosamine oligosaccharide.
118796903	-0.16352615 8.32632 -1.5438315 -10.782389 -0.6907133 -12.145953 -9.236032 5.4653463 -8.640824 2.1382847 9.978453 -11.281069 -0.9600154 6.9391336 1.6358898 -6.0298376 3.4608512 -0.07654916 -13.256208 9.490231 -14.686486 -4.190587 -6.725383 -11.694655 -5.0821013 -1.474324 5.3333507 14.305114 -8.692659 -8.47 0.8042239 -6.48038 -1.9426926 9.546601 7.5662355 6.572171 2.2334538 7.4371195 -5.374065 5.1472135 -2.797485 -3.5973876 2.3431225 -0.8088704 -13.076652 -3.6032026 8.022972 -2.8880594 -2.3877358 8.333198 10.438098 3.7859364 5.8009195 5.3160467 -0.016284768 -1.2867831 1.9188879 -0.110684544 -6.4836326 -5.8905454 0.50327885 -5.9973636 6.302308 8.93666 -7.5994825 6.632348 4.7293854 3.952728 2.0853076 -1.238617 -0.95976365 7.1821365 -9.610627 -1.8436916 -5.8939886 -1.1366946 -7.761171 9.0091715 8.969454 15.8390045 -7.7731795 -3.5800316 -2.3556736 10.569841 4.422492 -7.633936 0.7049819 1.9323627 16.395155 -3.3220525 -3.49195 -2.6633801 -3.910982 3.2947955 -4.2720027 6.3855906 -2.3681657 0.120289385 -11.370544 5.5203114 -0.3201785 -2.0481925 -9.348767 -5.522279 4.140609 -1.9714842 -3.3626492 -3.8797805 -1.3830993 9.399897 -10.083754 -9.286466 -10.143867 0.035066772 7.137309 -5.6506076 2.1109674 8.492766 2.8221579 14.658218 5.4102077 -0.21692201 -7.1826134 1.8508711 10.647159 -15.9033 17.051294 15.000041 0.93795335 5.8888493 17.7111 -3.0396936 -15.133466 12.398835 9.659562 -3.2039227 -1.277164 -5.962558 12.361889 5.2742257 -4.9899416 -3.179968 2.9314194 9.656398 14.604652 -14.166881 -4.555982 8.992388 -11.585694 -1.5775983 5.5692997 -5.881252 -10.34354 4.6431284 -2.2711961 -4.300931 4.2554717 3.6351702 10.403634 -8.66297 -9.714496 0.99440086 -9.729485 -10.691199 3.8789916 -10.6646185 16.180826 7.030035 -6.2762985 -2.3370907 -5.918951 6.9757295 6.1409545 -0.10223323 -0.54503524 -6.254195 11.963918 11.99728 -16.107376 -15.8112135 12.783438 2.0609822 -6.046713 4.9867516 10.510613 4.6109853 -6.9413056 6.663356 2.3746452 9.85584 16.116974 7.2263865 3.486276 -6.5173507 -4.0627117 -1.4914556 7.116734 3.1073203 2.0800683 -0.64205873 0.11371547 -10.654793 4.668494 7.9389167 0.11438163 1.6619841 7.4821157 0.572804 8.380912 7.9651027 0.8515862 2.0306711 0.5976392 -1.7172651 6.7070765 3.3491206 -6.165868 -2.9098809 -3.1838546 -0.48618203 2.4587653 -3.309399 -9.261743 -3.0198717 -14.850125 0.40972692 0.3475636 0.7807286 -5.152193 5.5477133 0.20079175 6.219498 -4.057358 -3.291438 5.6209636 1.471524 3.0734558 1.6691014 -3.3867521 -0.25685555 3.7805977 -4.413785 -4.1345305 -3.5210748 1.667479 -3.108609 2.2163143 -0.1667438 -11.741833 4.4670773 10.717391 8.299421 6.6835957 3.304589 -9.40947 -1.6954167 11.294298 -5.629421 1.6677643 -6.233492 2.5449831 -6.3117948 -7.286697 4.0141172 -2.9318142 -0.096831895 1.1542495 4.619918 7.924997 2.1371622 -0.27306846 -4.7730308 -0.051608574 10.950411 17.952429 -6.7726493 2.3841338 5.738111 -5.405876 -5.3912163 -14.858106 -1.4900911 -7.5895567 11.819306 12.741384 -3.3726537 1.8324562 0.7909797 8.685788 -1.0434716 13.99634 -0.5314106 12.980262 -9.745856 -1.8811228 -10.663809 -1.009988 1.7880045 2.6887374 5.172444	WLL-vs is a dipeptide that is L-tryptophyl-L-leucinamide in which the N-terminal amino group has been converted to the corresponding (morpholin-4-yl)acetamide and in which one of the hydrogens attached to the nitrogen of the C-terminal amide has been replaced by a (1E)-5-methyl-1-(methylsulfonyl)hex-1-en-3-yl group. It is a selective proteasome inhibitor. It has a role as a proteasome inhibitor and an antimalarial. It is a dipeptide, a sulfone, a member of morpholines and a member of indoles. It derives from a Trp-Leu.
34173590	-1.701023 6.441451 3.9790263 0.043847505 0.5437268 -17.139078 1.6246042 -0.79571545 10.517639 3.4071314 -1.2444682 -5.0824695 -8.424275 7.046605 4.1481442 -1.9141626 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.277715 1.5369998 4.501811 1.5627033 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.094048 2.302013 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.9637346 -0.88776684 17.341629 5.356454 -2.3460994 8.077423 0.19299094 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910148 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.787232 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.5320797 -12.579142 9.675127 -1.3546339 1.2413392 -5.757953 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763276 -0.43349332 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377615 -0.15808362 8.469771 3.7748294 0.0046166927 3.1426895 1.8694167 2.4217937 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907014 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105325 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555674 2.2617521 8.380505 3.1322417 -8.042366 2.7388835 -0.36048096 5.4411435 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.770262 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.531041 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.3726635 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722097 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.5551091 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020586 1.73434 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227598 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704473 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.333713 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.534826 2.6707485 0.91417634 1.9342321 2.9497917 2.7416382 -2.8670764 0.35407656 9.595621 -0.3577093 -10.9333515 -4.861166 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.7707977 2.7140553 2.797403 -6.160923 4.8424735 6.7690454 7.316734 -0.25629258 -12.374178 -6.167197 3.4098482 -6.7199664 -5.118629 2.6092381 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616864 0.8222878 1.0412396 0.07725111 0.3658433 12.836651 12.810394 -0.45374638 -5.7179894 5.6334615 5.1078897 1.3326108 -3.0994263 1.2280666 -0.58584666 8.282788 -7.378695 -5.236898 -3.9954078 10.163039 3.6362581 2.6352985 -4.35616 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.2058125	Beta-epilactose is a disaccharide that is D-mannopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from a beta-D-mannose and a beta-D-galactose.
70678689	-1.8696827 2.7206163 -1.4906765 -5.355706 -1.2519526 -8.732235 -6.5369043 2.0297515 -3.0478745 3.9416816 11.608317 -9.573187 4.8730326 10.841309 8.406488 -1.6282973 5.8865056 -0.06718422 -13.880584 3.998705 -2.2194743 -6.6114163 1.3833634 -9.775018 -0.2599474 -2.1751192 2.6546235 13.267393 -3.9455822 -3.1925886 -0.26176804 -2.5562792 4.0158725 3.5951233 3.2760856 5.2232575 3.138529 3.0356073 1.8395672 -1.2948618 0.42715478 1.4493474 -0.596411 -8.966179 0.71174955 -2.5422215 7.0940857 -4.4192224 1.3140061 6.7416263 8.095286 -1.1340914 3.1795342 5.708106 -0.28506678 1.2129375 -7.4349685 -3.5386071 -2.4931712 -3.2092485 -2.437739 -2.1469643 -1.5579432 4.3797445 -2.0753841 -0.13231604 2.0354981 0.17910412 1.1883627 3.0388227 5.0840464 0.8002785 -4.6759725 1.2442535 -3.862395 -3.4002104 -10.018357 9.710559 9.692194 6.6879454 -0.5635067 -4.160171 -1.6564565 0.8554278 1.5977064 -1.8811171 -3.5751388 -4.676884 9.926379 -2.6943212 -2.0072129 -5.177884 2.9882433 0.9614026 1.9312782 0.44919956 4.010435 -0.032357693 -6.270354 -0.9049823 2.084138 -7.1754203 -8.518676 -3.3013394 2.917329 3.0895398 -0.70260274 -6.0114994 4.1004443 -0.82319903 -3.327638 -2.415412 -6.7215495 -2.7186859 5.588386 -4.2166476 1.2610264 2.1828372 2.655795 8.993866 5.5280333 -1.0660951 0.07814128 -1.4938382 8.018495 -9.972197 6.408928 7.1999464 -4.4166603 3.2621489 3.7800777 -0.11192122 -11.498935 1.2198384 9.874622 4.7195497 -2.5589156 -3.7093263 8.488513 9.801192 -4.4637456 -0.9004551 -3.0581768 5.0752907 9.79872 -14.484582 -2.8050795 0.3470452 -8.134148 1.8225644 5.3487215 -3.2165833 -16.212275 4.8158717 -0.56537426 2.646884 5.250091 2.803297 3.9547276 -9.053968 -6.8286495 1.0178899 -0.13335928 -4.8306794 9.023087 -3.166295 8.876113 7.9443226 -4.511139 -4.262858 0.3844332 5.7772794 5.9224577 0.123997346 0.815802 -1.815294 7.0949163 3.7759097 -5.500098 0.6596886 5.9613595 -2.569385 -10.431702 -4.230591 5.752237 -2.27789 -8.834957 2.042249 -1.5528188 2.2246952 5.0487595 1.4060688 2.9270806 -0.636034 -4.0632234 1.1277063 7.2089024 -2.991999 0.60515463 0.1292006 2.5517306 -6.594268 3.46111 3.5704718 -1.6672105 -2.0623531 0.4228994 -4.3424306 6.595272 1.5316243 -3.4720027 6.960069 2.0174744 -3.5583396 5.752349 0.35805625 -0.5067401 2.089566 1.2129151 -3.4271636 2.8350942 -2.5853353 -8.755243 0.82262886 -8.121918 1.9823434 4.4131603 -0.8153946 0.58714116 -2.972132 4.3879795 9.972452 0.24361663 -4.2773433 -2.522702 0.35193765 -3.1892698 -1.3653576 -1.9450659 -4.4387665 0.13220352 -2.7488089 -1.9833342 -1.3245586 1.0038947 0.23096016 1.2688262 0.3842218 -3.5562115 4.2278433 1.1237377 6.41871 2.9813204 0.66062045 -3.8990712 -3.181742 3.2393053 -5.764359 0.76257074 -6.126125 -0.9584702 -8.508824 -7.30379 2.39794 -7.8985734 2.604874 1.7604922 3.1818104 1.5980325 3.3628535 1.8139513 -4.319239 1.3247515 11.596808 5.985304 -2.3029659 3.851979 7.5270953 3.2937021 -0.6692805 -12.165773 -1.4539156 -7.229992 5.4793644 6.213177 -4.687008 4.7676816 -0.17654145 7.5801425 3.0275657 3.084051 2.2507823 6.1942134 -1.1691345 1.2411522 -5.3498282 2.489934 -0.8720899 3.0847263 4.996322	Abyssinone D is a chalcone having hydroxy substituents at positions 4, 2' and 4', a methoxy substituent at position 3 and a 3-methylbut-2-en-1-yl group at position 5. It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of resorcinols and an aromatic ether.
135464078	-2.0967398 3.9029977 -3.2984486 0.87575924 -0.08133289 -3.1227202 -1.5845103 3.8436117 3.676857 -1.0727524 1.3340174 -5.463205 0.23407279 9.330813 -0.38203737 -1.8406376 1.8297362 0.8185313 -9.103489 3.0256639 -3.3867517 -2.0177922 -2.3597937 -2.2387192 -2.4688075 -2.037231 -0.74131715 2.764302 -0.4611313 -3.4960842 0.18775553 -0.6346027 3.1796956 5.093318 4.452984 3.0365198 0.8151761 0.6817459 0.11852065 -2.387413 2.576593 0.9853197 -2.1135862 -3.711531 -3.3242862 0.3785352 2.0304937 0.7157198 2.851248 -0.3848449 3.2002852 -1.7593465 -0.1753122 3.2161465 -1.6916434 -3.3501096 0.5920928 -4.7554755 -4.330615 -2.004745 -1.5628966 2.237201 1.2741275 1.687853 -2.8682709 0.8664606 -0.739443 5.346716 -1.0081816 1.2009604 1.147849 -0.19360682 -3.9548216 -2.5276697 -1.9198803 -0.9702358 -2.6614637 4.6585255 4.926672 4.763346 -0.41492474 -4.8307652 1.7336997 3.9680178 -2.5020385 0.44887975 2.4929929 1.4827962 2.2944217 -4.2795806 -2.8403504 -1.6910584 1.1638722 0.31838104 -1.9926866 2.7261734 0.15289699 -1.3516563 -0.886825 0.8246443 -1.2888734 -1.576135 -4.914836 0.18242475 3.741168 -0.69581586 4.435614 0.12506856 -1.8198436 2.2481718 -2.5382092 -2.0815132 -2.3437755 -3.3668845 6.34767 -1.8821539 2.8035884 0.24813011 3.3049273 4.5352955 3.0079043 -1.5962639 -7.2255325 -1.814722 4.061073 -1.4932301 7.350606 1.0649 0.66254437 4.529918 4.08326 -0.11796271 -6.760908 2.9714003 8.897822 0.6794017 2.5366557 -0.24216422 4.417281 7.0864463 1.1577443 -3.6071362 0.98149604 4.726921 5.946957 1.7942057 -2.1010904 5.034657 -4.4591637 -1.0861182 4.1587124 0.8902521 -11.562539 -0.6626172 -1.8184819 -2.097455 5.641404 0.8670265 1.0727415 -5.1855683 -0.30437154 0.13996983 -7.661234 -1.8522656 2.5020113 -6.04244 6.8334904 3.1789293 -1.5230875 -1.9482496 -0.7107024 -1.2949789 4.9967566 -3.0023952 2.667616 -1.7649299 2.529148 0.6001181 1.7493 3.160555 1.0539509 -2.1503055 0.3511201 -1.6177523 4.9164605 -4.8909926 -2.3359897 3.00339 1.648463 -2.5800397 7.6160994 1.1236117 -0.8463772 -1.726781 -3.1140208 1.1660335 -0.06420915 -2.9258542 -1.9630005 -0.89789313 2.886612 -4.695089 2.1868072 1.551561 1.6615856 4.0062213 2.1115816 -3.7229912 4.568955 0.88907397 1.4807041 5.238377 2.397411 6.1252203 4.1560097 2.6674201 1.9214575 4.002475 -3.7432601 -1.1625463 -0.13320664 -10.259506 -3.3207006 -2.0712824 -4.7789955 -2.359495 2.1399176 -6.176099 1.0115874 -4.375393 -1.6153135 3.3328552 -0.82972044 -0.13205393 -1.700909 -0.42192715 1.9687303 -0.3457728 3.059083 0.66112715 2.460111 -6.9177213 -4.027622 -0.52343905 0.5212743 -1.1940587 3.8499465 0.13582742 0.054864928 1.118866 4.597182 1.109258 2.1476197 2.4182642 -2.227116 2.1569412 1.939266 -4.972975 0.7546383 -2.6415157 -0.5997361 -2.8025727 -5.563912 3.1289673 -4.0731378 1.1092224 -0.37919372 1.3563713 0.9361328 1.1752813 2.3914964 0.42143935 0.16660997 3.1830516 4.0643578 -1.1203753 3.2355192 0.5840405 -0.7459617 -3.0033362 -2.98824 -2.2839994 -2.2155988 2.313514 1.6807876 -2.1544359 -0.90880406 0.5115151 1.448113 -1.9973842 -0.4214185 -1.652212 5.792056 -3.0416381 -0.59751916 -2.8359025 -0.5318516 1.0928144 -0.14010578 0.29993635	8-hydroxy-7-methylguanine is an oxopurine that is guanine with an oxo group at position 8 and a methyl substituent at position 7. It has a role as a metabolite. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.
9884187	1.0803922 6.498298 -4.795687 -2.333112 -1.4847829 -6.336892 -5.278056 1.4487971 0.096422434 1.2301145 6.717675 -6.9656253 0.5478485 11.747208 3.1550355 -0.90620524 7.146602 3.2839148 -10.486371 4.5517397 -2.8558054 -6.393721 -0.26708585 -4.8298674 1.4278599 -1.0333918 -0.37402168 10.311508 -2.2312243 -3.7322927 -0.2788906 -0.59803075 2.9163256 5.149718 2.57307 3.4758604 0.17868645 2.595404 -0.4702053 -3.3725915 -0.7115136 0.73199433 1.5240855 -7.6246214 0.80879605 -3.531005 7.6747346 -4.355106 1.5518169 5.096805 6.1535077 0.01987598 3.1951349 5.148085 -3.154715 2.9498913 -4.8646936 -5.0068507 -2.8349192 -1.4175583 -2.7534811 -0.43923157 -3.757884 2.8264666 -1.664301 -1.2263418 1.6287923 5.515749 -3.5199068 5.927541 3.1860917 -0.1769999 -0.24724475 -1.7730138 0.43993452 -5.744661 -6.880291 11.3824835 10.341982 10.429297 0.08188891 -4.325197 0.0650382 2.849865 -0.22681385 -2.0408995 -0.17610753 -6.258428 10.463558 -6.158487 -0.27666286 -3.800603 -2.4335754 0.40865204 -0.5004368 4.6254992 0.17937024 1.2000124 -4.5332537 0.4613033 -0.9265135 -9.32538 -9.520455 -1.5058953 7.4603643 1.1976136 -1.6841116 -3.5631053 -0.7403646 0.3894005 -4.2204723 -4.571589 -1.9177201 -1.6103269 8.223155 -3.877604 1.9522307 -1.487699 4.1027374 7.2775126 5.56579 0.5139953 -6.5771775 -2.3428972 10.354837 -7.150421 7.9422235 4.2930336 -3.1365387 4.53068 5.5959973 0.93561304 -9.819579 -0.1024546 12.856179 6.0566463 1.1796063 -0.7518797 3.2971735 11.33058 -4.5056696 -2.2924569 -3.4497907 4.8349686 7.0272517 -4.0814743 -5.085997 1.3423232 -7.14246 2.1511812 8.247684 -4.2603 -16.372087 3.411987 -2.7745523 -0.7612344 7.1774216 0.55146706 -2.580104 -7.792414 -3.5163555 2.3295283 -4.555238 -3.1714122 5.19995 -5.2655973 11.021859 4.996728 -3.1994982 -5.661851 -2.409815 1.439441 5.2758794 -2.6354096 -0.36132124 -1.9139019 2.9853613 1.4793086 -2.639025 5.754217 4.758349 -0.92652005 -8.090526 -3.856852 2.6684177 -3.4007328 -6.4819 5.3864274 -0.20058535 1.1689149 2.072197 2.4261224 1.7607558 -0.4238335 -7.7823615 -0.84092915 5.511835 -2.0768278 -0.85049295 0.36422843 2.7873857 -10.638046 2.8637025 4.2645974 1.3237499 3.2091923 -0.7943915 -3.9547913 4.529795 1.0152799 0.5610587 8.70782 1.5888516 0.022879869 4.246749 1.0304395 0.17602324 1.9774821 -1.6938835 -2.6915853 2.8316104 -8.088785 -3.554399 -0.3573106 -7.0705643 -3.7400215 5.0928326 -4.6689305 1.6577352 -5.988956 5.769406 7.721196 4.9655256 -2.9708605 -3.1855297 0.51882297 -1.2611768 0.2511725 1.557407 -4.856595 -1.6671154 -9.041513 -7.7079067 0.006336151 0.44153947 -4.091676 4.5270295 0.3284995 -1.3064587 -1.6964864 3.6510103 7.0987225 3.047659 0.058829203 -2.1027274 -1.2938956 5.260776 -6.28898 1.0633814 -5.7559714 -0.115098 -6.5534616 -7.677983 2.6962447 -6.9821763 0.08536059 2.329651 -0.05951871 2.6373641 4.0887613 3.5284982 -2.4174755 0.41916466 11.493604 8.9621935 -1.8926399 4.1339684 3.1553676 1.3790312 -4.040252 -13.403359 -8.372263 -6.127279 7.1160808 7.113985 -7.2982607 1.6537153 -0.75241 10.125332 2.4657984 -0.9401473 0.697385 9.427173 -1.631999 1.7548993 -7.0964456 5.37625 -2.6107068 2.069983 8.428029	Brasiliquinone B is a carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antibacterial agent, an antimicrobial agent and an antineoplastic agent. It is a polyphenol, a carbopolycyclic compound and a member of p-quinones.
10622584	0.1815676 5.8461127 -4.9590683 -0.7807665 -4.205766 -6.5986433 -6.274913 1.2826097 3.2821522 8.172439 -0.46768707 -5.688076 -0.99022764 14.380197 2.560707 -1.3695697 7.4410095 -2.1185586 -14.514974 6.689693 -6.6991463 -12.589718 -7.9603095 -2.1533008 -4.9853954 1.8485502 -0.15158182 10.742788 -0.086778834 -7.225304 1.5427283 -4.4496527 -0.013605736 8.08407 10.716843 1.859004 -1.9404497 4.970584 -5.6848984 -1.069669 -1.7186271 3.197024 7.05694 -5.23493 -2.7032132 -7.360431 2.1610184 1.5295517 1.3670132 9.466352 8.018157 -5.491106 8.195273 1.8597635 2.9065433 1.8013293 -1.6401275 -0.24907076 -2.5231843 -1.4490393 4.253463 -4.874369 -2.389584 8.705078 -3.1483853 -1.6475698 3.9380956 9.907119 0.18873079 -4.036289 -2.9126804 5.7361465 -7.9839444 -3.816813 2.3092875 -6.2119455 -5.8623714 10.341035 5.5783186 8.539948 -1.3896788 -0.7354306 3.3925183 7.237371 1.7918764 -4.8741355 6.8711133 -4.152898 12.519762 -6.492726 -0.7030942 1.473714 -0.027686834 0.06260131 -4.1358366 5.607867 -0.010757655 5.446169 -4.638255 -3.1906514 -0.49629328 -8.225822 -9.5061 0.3244924 10.880121 2.3844304 0.3290111 -6.2051544 -3.541864 5.383368 -5.894502 -2.2487707 -1.887038 -2.959876 9.321222 -5.3877606 3.0339155 0.52135336 6.3917537 6.475617 4.86636 1.0583785 -8.065416 -2.5408695 9.424223 -14.543423 14.16844 3.7629373 -3.1741958 8.79689 9.666246 2.2118568 -10.644232 6.36297 13.950226 4.237713 4.270061 3.3208995 8.461334 12.242372 -4.1285195 -1.6302615 -3.6998968 4.1836076 9.316016 -5.6499586 -5.0606265 6.0482087 -9.695188 0.020848483 1.2225827 -2.9487572 -16.185633 3.7564888 0.75449246 -4.3164754 10.836685 4.431328 5.8069725 -7.171485 -7.0774693 2.4932551 -7.477079 -4.7343135 -0.18221572 -2.4726753 12.377262 6.155638 -10.408067 -4.38045 -0.040015295 8.605638 4.717654 0.15880142 -2.2145941 -6.359969 3.5150774 9.913252 -2.506442 1.7651422 1.0578687 3.9266653 -6.8448324 -2.282071 4.359947 -5.1353188 -6.612786 4.7033315 3.6418822 3.7574043 7.0795035 5.4090314 -0.16808946 -1.2449998 -0.06534482 0.4650045 5.431927 0.7928441 1.7087886 4.4652386 1.3340435 -6.638117 3.617637 9.979954 1.2049946 2.874737 3.6761134 -5.705924 3.647974 4.4763594 2.5335996 3.1042016 -0.3609219 -4.48469 0.68967205 3.130886 -2.11141 0.8911679 -1.4035562 -5.369287 1.5904434 -9.487673 -3.5878668 2.1350439 -8.088079 -8.639221 -2.25899 -0.370372 0.019232944 -0.71548635 4.149332 6.1365466 5.1516614 -3.4059796 0.40429884 0.013122417 5.5200286 -0.030176416 -3.1336489 -6.883411 -4.9698935 -2.697753 -4.7881474 1.6248324 0.23136246 -3.9413352 1.3095138 0.27667406 -4.704585 -6.810656 5.540457 4.873119 -3.7013078 3.2688503 1.789777 3.4133077 6.3677077 -7.237921 -1.1763093 0.5925535 -5.8784776 -0.9990914 -7.775451 0.19142047 -7.454225 -2.6067908 2.7212946 -2.2779338 3.0844092 2.0718644 1.5810585 -3.4656816 -4.1248655 4.6742435 8.021385 -3.3620634 3.6901402 3.3542728 1.1229022 -4.1777573 -10.851098 -3.949709 -2.6592147 6.36042 6.9259458 -8.042656 -8.081625 2.0333116 8.772266 4.7512937 -1.0225312 -2.2709084 14.746059 -2.4152768 -3.1682124 -12.703067 5.247262 -3.6887774 -0.9845947 8.03457	Phomacin B is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a cytochalasin, a macrolide antibiotic and an organic heterotricyclic compound.
57339214	2.7749271 8.893489 1.0687097 -6.281985 1.9303539 -9.135792 -3.1402993 7.1395593 -4.8419576 3.9705966 7.521773 -11.630997 -0.42357054 0.0057962816 -2.0571668 -3.4849472 -2.4930434 3.6757903 -14.160675 2.810299 -8.888904 -6.8606353 -3.0413468 -12.382282 -5.067893 8.642571 0.12446275 8.199574 -6.0167074 -7.3155613 1.3797551 -4.054463 -0.79279065 6.938608 9.18847 6.2513375 -5.171685 13.735888 -4.222586 5.6674523 -4.789389 -7.4335146 -2.5585933 -3.745094 -11.631093 0.95995986 -1.5753865 3.4934778 -1.411233 6.7522216 8.859612 3.3573744 5.3895774 5.7283053 6.697422 -6.538369 2.6801946 -0.44483265 -1.8765752 -5.645842 -1.8125306 -12.827374 5.844599 15.39948 4.4354267 1.1000124 0.651451 -1.0715282 1.8795581 -0.5233208 0.08864874 1.1453187 -7.4047847 6.328382 -2.4956946 1.6450491 -2.762876 6.707588 1.0882788 3.200742 -7.0919867 -3.099362 0.6912295 6.4663906 1.6471542 -2.7166831 7.585211 4.069212 13.888273 -5.139945 0.934226 3.0961227 5.106238 -1.9543653 0.7619431 1.9442233 3.3175771 -0.4628902 4.8743963 7.4617286 8.345584 6.5864515 -6.6318583 -2.7128022 -7.0214357 1.4906344 1.153345 4.3813815 3.4501023 8.657099 -5.703639 1.9055938 -8.5698595 -1.2562926 4.342336 -2.0153635 -2.4962738 3.1396995 7.378763 9.730333 11.3474655 5.0615506 -13.197218 0.83630323 3.3707488 -12.75483 8.998222 13.18472 -0.441972 5.942753 11.9926815 -3.6382601 -5.685349 5.7190356 10.440082 -3.9552426 5.137632 2.420459 15.759769 -0.89221 -6.0563984 0.50576746 0.42897907 6.1568227 13.897391 -15.949 -4.705789 12.763136 -8.99938 2.6536024 5.6411996 0.14626235 -10.63786 3.417886 -4.6108913 5.587722 8.602759 12.677277 14.945742 -1.8757894 -9.070785 1.9309074 -8.280347 -7.5952845 7.5894494 0.19715632 10.506927 6.8624263 -4.327567 6.3018284 3.970315 11.358346 0.77371013 -1.5430274 -4.0544996 -1.0566213 17.05002 6.810778 -10.48387 -14.113263 -0.5275235 0.39182034 -6.5610547 1.0989199 9.236785 4.630163 0.70771277 -1.0323157 7.134949 8.163723 3.3995795 13.527936 -1.6719108 -2.6298747 -0.3743072 3.7919865 1.5869157 5.9489865 2.1192176 -0.36673504 -7.597097 -0.898308 6.1712527 3.6918814 5.009646 -5.676148 -0.4344027 0.34620905 2.1663384 2.0780325 -0.46987265 -1.4725547 3.3554254 -6.2222977 -1.3383312 1.3311477 -6.9332724 1.5987875 11.276295 -4.229143 -5.450693 3.0384488 -3.6359832 5.712557 -17.97192 -0.16060278 -7.000488 0.59577304 -7.7307267 8.0537405 -0.31924438 4.0736146 -6.1902814 -2.7712197 1.3714029 -2.1277385 11.465903 -0.31087264 -4.9708915 -0.74240613 -0.9160267 -2.8351848 3.8957756 -3.3375719 7.4719086 3.4240422 -0.6709464 -4.1988826 -2.6313381 6.55842 6.4289207 0.046665363 -0.5582896 4.4656854 1.1743509 -1.6883203 4.6106315 -9.663172 -6.673495 -1.1613944 1.6896174 -5.586533 -0.48078078 -4.019893 7.312554 -0.39961946 3.2629428 -6.2321863 8.032286 -4.936221 -3.7356322 -2.873078 -0.06640012 -2.0787244 5.378187 12.845251 -4.2961926 -7.7817483 6.829014 -2.9330983 -2.401589 -3.3366332 -3.9399436 -1.2917142 11.063612 0.5941595 0.9862801 -0.010183245 7.2283115 4.5113463 8.205324 -0.0775294 7.7428646 -4.122525 2.2117484 -9.196734 1.8286012 1.6707711 5.3502235 6.581265	C20 phytosphingosine 1-phosphate is a phosphosphingolipid that is C20 phytosphingosine bearing a phospho group at position 1. It derives from a C20 phytosphingosine. It is a conjugate base of a C20 phytosphingosine 1-phosphate(1-).
171954	-0.26750582 9.9935055 0.3860231 -9.594012 1.8644476 -13.51017 -4.064523 7.6521077 -4.9505863 3.2434905 8.200741 -10.164665 1.7090398 -2.5988467 -0.0087692365 -5.768474 -2.3968098 0.08242675 -13.027345 7.7716646 -10.780898 -9.362351 -5.015968 -13.134434 -4.1419215 4.233628 4.513734 7.178014 -7.122808 -10.67674 -2.9843793 -4.9692473 2.1807024 8.971511 2.6044557 9.278835 -1.7744207 10.6105 1.2266047 9.826233 -5.4153547 -0.835294 -0.060159653 -0.42446035 -10.6435995 0.36213297 4.356644 0.59239185 -6.017891 6.7135606 11.01847 3.0461214 4.060569 7.1683784 5.9252033 -2.8720143 3.7578008 -0.3029324 -3.5184894 -3.0501144 -0.40826344 -6.521394 5.962791 6.7351074 -4.399458 5.1252065 5.830135 1.5109684 0.017397016 3.5587318 3.3979454 4.7528033 -5.8702035 3.2792478 -6.461533 -2.4645414 -6.503515 2.372986 4.627776 6.4348726 -7.7338605 -8.278443 -1.9843149 4.1324563 4.8970075 -6.6187863 -0.59200585 6.4394784 8.325059 0.37293988 -1.723789 -0.63027203 0.41875288 6.282763 -0.39169583 1.1448855 3.2535765 -5.324942 -5.8498163 2.283053 1.8336197 3.7548285 -7.0416183 -5.7334423 -1.6947011 -1.9971061 -3.0116897 -2.5684545 0.6400486 6.529069 -7.992681 -5.962209 -8.828278 0.7521632 1.2517111 -3.2992315 -0.8502059 3.9114654 2.4412808 8.547628 4.7141285 -0.3124609 -8.9237995 -5.4902897 7.929185 -8.845413 12.4399605 12.285445 -3.2276244 3.089196 9.572164 -0.8825815 -7.4067817 7.7996964 7.8996263 -0.4177668 -3.4846249 -3.9518275 15.262947 1.4857186 -0.12908909 -1.8268961 2.192212 9.988786 16.79683 -13.517673 -1.8329213 10.372019 -7.828733 2.2253132 7.5756073 -3.1473331 -9.292576 1.565031 -0.5667795 1.7085013 9.556872 6.844909 8.246394 -5.2555585 -12.786937 0.8133422 -5.9881563 -6.4011087 5.6355004 -9.185614 16.394154 7.6491547 -8.95942 -1.4799592 -0.38129798 3.7671454 5.9574413 -2.6853364 2.4226606 -3.701728 18.39209 8.037531 -11.529945 -9.590927 8.048048 -2.2598917 -10.237839 2.0905623 6.976853 7.1852074 -7.314416 1.4283422 4.021086 5.0275946 10.23879 8.009635 0.58440334 -6.293049 -8.622295 0.3995624 4.371692 3.6260486 1.735763 -3.5474815 -9.242826 -7.97101 4.061215 7.2544527 -0.16319953 -3.426396 4.010436 0.4872909 7.294861 5.6626368 -1.0105919 4.98664 1.4777306 -0.38499632 5.50772 2.3146892 -9.392223 -0.571815 5.6450424 -1.4763412 1.0575626 2.56117 -8.401013 3.0814435 -14.604951 0.594507 3.1765444 1.5482442 -5.7653894 2.2329903 0.9748878 8.964665 -6.0490985 -6.240381 2.1365542 2.1609464 3.721618 0.7774339 -1.569147 -1.0615538 5.709593 -2.6074755 -1.8898567 -2.2859147 3.9012947 -5.3508782 3.0025918 -2.7610161 -8.009181 6.0247602 8.730809 7.3213573 3.049469 1.1625137 -7.675481 -2.4751768 11.831885 -9.162616 0.5007468 -5.517588 3.3639488 -9.82178 -2.0396187 0.70216113 0.18351981 -0.5630982 4.7121344 3.8553634 9.630728 -2.8142612 -0.9836674 1.2457707 7.111821 9.43562 15.575031 -0.22474685 0.8366821 -0.21099086 0.2811735 -2.0537424 -9.685484 -3.8464885 -2.1492243 4.0272937 10.652848 -1.4239737 2.5472875 0.5203774 8.258836 -1.3628644 15.414934 0.037686944 9.9831705 -5.717384 3.179171 -8.426695 1.9488353 0.67529887 8.432511 5.415263	S-[2-hydroxy-3-(4-nitrophenoxy)propyl]glutathione is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a [2-hydroxy-3-(4-nitrophenoxy)propyl group. It is a C-nitro compound, a glutathione derivative, an organic sulfide and an aromatic ether.
52921602	-4.2553935 30.40041 14.5470705 -0.55817807 2.0526235 -66.06801 1.2684138 0.49434176 35.718742 10.498218 0.813463 -19.57035 -29.62526 26.28683 16.01099 -7.8362594 14.247604 -22.593056 -82.59146 36.22027 -21.01373 -46.822216 -33.23418 -18.473377 -35.16122 11.226407 6.371086 19.980478 3.1998322 -22.479225 5.701684 -5.5566216 8.45435 28.710304 57.18814 3.0317388 -13.0657215 32.833153 2.9837193 0.55474156 -38.09813 8.947722 -7.411831 3.4161527 -11.007441 2.3201795 -1.3773925 18.824781 -3.7721498 64.88221 24.229527 -6.695008 29.191935 1.6369772 48.098656 3.3109145 -9.6707115 27.708017 -11.862533 -5.8153853 10.506301 -27.108538 3.0492663 21.33137 -16.26278 -2.7800488 13.194326 11.652475 -3.5738811 -25.76955 4.466203 17.875174 -26.682135 17.82461 1.0950407 -15.410894 -50.09778 38.114292 -6.8727107 11.30607 -27.310936 -23.925339 -11.318562 8.34845 15.059592 -8.161045 30.271706 10.856263 26.205023 -13.850748 -3.7508771 -6.5347137 0.6317738 6.177887 -1.7620726 -12.9129715 26.240786 9.235567 -0.74414 -9.211746 29.297495 -0.60273266 -41.966816 -4.5067124 28.151928 12.018882 -0.695107 7.883937 6.345249 11.527455 -20.641 14.702393 10.598237 -8.377227 45.881416 -26.972227 -18.548765 13.879129 35.1462 23.630636 32.502438 11.207255 -40.917118 -10.8776245 17.03799 -64.23357 48.35906 27.920406 -39.660282 24.32574 1.0869281 11.216577 -33.227535 44.117344 69.26155 13.133294 17.790339 -8.846984 44.402035 39.233234 -25.42063 0.8932494 11.469545 13.077544 71.14014 -24.545036 -24.090452 48.698692 -37.459904 7.720922 32.06927 11.227305 -31.926762 10.753448 -2.1920178 24.737085 53.57707 32.573578 59.93478 -14.231999 -54.7104 5.7389197 -23.089659 -4.7409663 21.113777 -5.577147 89.496 20.500128 -25.892178 2.42456 24.108538 36.6652 24.042824 -13.666212 -10.71773 6.4611435 42.418636 35.850307 -10.057305 -7.999098 -34.31518 7.081364 -35.17877 0.4226029 8.109104 -10.334072 12.033087 -27.22308 10.226675 -3.8935425 21.306122 19.893717 7.15299 18.100397 5.0930743 25.036362 3.9193702 4.1675806 5.7015486 4.5239263 1.030476 -2.0731406 18.408028 38.819298 21.17216 -4.3856225 -13.079425 -0.11880405 -1.3800975 23.777632 10.937131 -9.598163 -25.30619 -12.702068 -18.829855 26.962154 -6.196042 2.016905 18.606415 -23.626465 -9.215966 -5.491431 1.1864613 27.888552 -14.220296 -29.330013 -33.286213 6.3785152 13.504925 14.586321 2.2800465 8.6144705 11.109049 5.149591 -4.632461 -0.9970269 39.068905 -0.97599554 -43.600986 -21.658741 -12.505668 -10.251082 -1.1755546 -6.5793505 32.87883 9.755202 0.27353013 -24.9026 -6.0158544 -2.712849 10.587551 11.919259 -16.443462 20.674128 22.346466 27.336601 0.4233911 -46.932446 -24.031763 12.825633 -20.799215 -18.28518 8.383183 -3.7149649 7.4547377 -13.761336 25.601347 12.2060995 27.876959 -6.281463 2.8170252 3.4213645 -1.7718562 -1.411417 50.47643 50.97596 -2.55008 -22.699335 23.89962 19.211956 5.6563106 -12.012558 3.1511004 1.426717 35.182823 -25.183731 -20.27269 -14.55666 39.166576 13.183354 11.105421 -15.7678385 57.54229 -8.077707 15.073537 -41.203197 -10.477938 -11.558021 24.538336 13.424655	Alpha-L-Araf-(1->2)-[alpha-L-Araf-(1->5)-alpha-L-Araf-(1->2)-[beta-D-Galp-(1->6)]-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)]-beta-D-Galp-(1->6)-D-Gal is a branched oligosaccharide consisting of six D-galactose residues linked alpha(1->6), with the second and fifth residues being branched at O-2 to alpha-L-Araf-(1->5)-alpha-L-Araf and alpha-L-Araf residues respectively.
2119	-0.39179596 5.192317 -0.47240284 -4.947806 -1.1426888 -2.318439 -5.110713 2.6110468 -5.3084545 2.6431444 5.747974 -4.685472 1.2781894 4.0888715 2.1491365 -1.8944634 1.6083317 -0.6133033 -8.325312 2.974487 -5.530365 -1.5261465 -1.5691738 -6.1732597 -2.968125 -0.5122657 1.1663582 7.184169 -2.8813238 -3.0644774 1.1109686 -2.3796427 -1.5021678 3.1012866 2.9986403 4.0572915 1.2934868 3.9227285 -2.656431 0.44873935 -2.0055988 -1.1933591 -0.6448319 -3.5240204 -2.7480607 -3.17349 3.8939679 -1.5778759 -0.7218944 5.424845 5.863581 1.1875747 3.408863 2.6243541 0.61707276 -0.4971657 0.73614657 0.271776 -2.8482347 -1.821267 -0.4653193 -3.1629653 1.4587487 6.365483 0.97247976 0.58146507 1.925702 -1.8756038 1.9392128 1.5040001 0.6696096 3.5151303 -3.9089909 1.657691 -2.1359544 0.8701037 -4.599317 5.4629474 4.86711 6.969254 -1.7482505 -0.16886212 0.6905923 2.113308 0.2365804 -2.6843312 1.0173471 -0.32937747 9.258244 -1.2952242 -2.6214805 -1.7849169 0.9161988 0.87988377 1.4459199 2.8499477 -0.32255524 0.14002545 -2.4998226 2.124361 1.3573047 -2.117958 -4.6397185 -2.81799 -0.36237687 0.45109993 -0.95048904 -2.1809695 1.1076326 1.8743333 -1.7562348 -5.336013 -7.0520725 -0.43198866 1.7154078 -2.0277643 -0.09141564 1.9198384 0.45983553 4.721698 2.3895662 0.47240806 -3.1077094 0.077167064 4.2988 -6.848146 4.0978074 4.983111 -1.7238714 0.9347235 6.0664177 -2.952972 -6.4834003 2.9413555 4.2475634 -0.43973315 -3.1016383 -1.7147526 5.3521814 2.0709913 -4.500553 -1.9763864 -1.2122632 3.4794502 7.0686836 -9.42134 -0.5212611 2.7520878 -6.5851374 2.344708 3.358518 -2.1494012 -9.676268 4.354822 0.17015763 -0.1613284 2.0713096 4.2956553 4.8144717 -5.225218 -3.1508965 0.22709341 -2.811312 -4.6783113 4.9412847 -0.5101139 5.236663 4.013371 -0.8429566 -0.18879828 -1.0181785 1.7986805 2.3624804 -2.5922437 0.7678155 -2.2709074 6.127967 2.1449118 -6.2103834 -4.52972 4.7605515 0.27983695 -2.7662601 0.386114 5.548752 1.0590899 -4.026511 2.1575863 0.6182736 3.1417396 3.121236 2.5314562 -0.92892855 -2.1050467 -1.685461 -0.066322744 1.9946455 0.8529269 1.8606786 0.21803698 -0.3313729 -4.245051 2.932132 2.6616392 -0.7294327 -2.2321541 -0.90149605 -2.4641454 2.5995762 1.1376334 -0.931105 3.2853553 0.79330575 -1.1147982 1.2654253 0.96494627 -1.492681 1.0074893 2.9277625 -1.7137302 1.9799981 -0.7030772 -3.507337 1.5840628 -10.248794 1.458277 1.8725053 0.39628965 -1.6200117 0.9823346 0.77805614 4.662903 0.6695255 -4.1449256 2.186116 -0.8626984 2.2202063 -0.15068811 -0.6642186 -1.8483981 1.0321566 -0.4587665 2.5621533 -3.8890955 2.8086495 0.7448211 -0.4780698 -1.4638113 -2.2107992 4.7822933 1.7190825 4.6406684 3.8231153 -0.30295312 -2.564744 -2.6074173 3.8232422 -4.6387672 -0.36297727 -2.050255 0.86915374 -2.0459173 -3.2685916 -0.64121544 -1.9660916 1.2872803 1.1114262 0.52581793 2.808334 1.4110278 0.11215514 -2.6124766 -0.4394349 2.9579184 7.637181 -0.6022725 2.4058733 3.2030804 2.520861 -1.5796481 -6.4982123 -3.7724106 -5.342984 4.349574 6.167684 -1.3138809 1.2064867 -0.54029155 5.4954114 0.07672135 3.2380757 1.8283331 7.015829 -3.5326803 1.1570773 -4.0605764 -0.8372222 1.5482142 0.3875996 4.020266	Alprenolol is a secondary alcohol that is propan-2-ol substituted by a 2-allylphenoxy group at position 1 and an isopropylamino group at position 3. It is a beta-adrenergic antagonist used as a antihypertensive, anti-arrhythmia and a sympatholytic agent. It has a role as an anti-arrhythmia drug, an antihypertensive agent, a beta-adrenergic antagonist and a sympatholytic agent. It is a secondary alcohol and a secondary amino compound.
86289936	-2.2125702 1.6893339 -0.58023584 -2.878838 0.31818366 -4.337214 -1.5195982 3.0208397 -0.6110582 0.6808599 2.8522632 -5.8176374 0.79934746 4.0562053 0.7248921 -1.9532992 0.071249075 -0.33717996 -5.5749445 4.156798 -4.869048 -1.3092513 -5.7383933 -3.086185 -2.3196645 0.29053336 0.49353558 2.319622 -1.1917479 -4.7834783 1.4716382 -1.5822376 1.1028271 2.8683918 2.7078485 1.6878324 1.5605681 2.0522122 1.0725222 1.5358268 -1.167497 -0.116853245 -2.2752047 -0.45435366 -3.8240187 -0.035344638 2.0073023 0.33456135 0.4175079 2.16402 3.2508132 -0.82101834 0.8337781 3.3024292 2.2890484 -1.3601356 1.0818267 -0.4269929 -2.6387103 -2.125633 -0.70988214 -1.576694 3.537375 3.119859 -3.2822587 1.9527578 0.5796477 0.32165086 -0.46548194 1.874833 -0.0970851 1.0233288 -4.336485 -0.9557501 -2.204501 0.34199265 -3.067938 0.55772686 1.6966028 3.9345603 -1.6300416 -0.71573055 -0.1833109 4.4927363 0.41844106 -1.2780536 2.436019 1.1710465 2.546769 -0.7308521 -2.22146 -0.63956785 0.8680549 0.8514335 -0.8141158 2.463595 -0.11366858 -0.021870866 -1.847615 0.31780759 0.94030136 0.33486935 -3.3477588 -0.53044 0.49293646 -1.6601248 1.4678862 0.11674127 -1.5161101 3.9461741 -0.103232354 -2.9695084 -3.672123 -1.3954201 1.6186204 -1.8974274 2.708245 2.6472511 3.1289368 3.1876128 2.053414 -0.36257687 -2.9071605 1.7269212 2.5831707 -3.2056456 6.7829485 3.5958798 0.5574571 2.0542486 4.2254305 0.86010915 -5.663842 4.0074935 4.9776473 -0.104792 -0.33289325 -1.3314284 7.143211 2.0796242 -0.82458997 -0.8002125 2.025277 3.0204365 4.904826 -5.088859 -1.4893314 3.8464046 -4.896291 1.0289606 2.0547533 -0.9501231 -7.8837733 1.5472789 -0.2752543 -1.7839221 4.0611753 2.6995108 3.5228255 -1.938872 -2.9003599 -0.07256243 -5.3300457 -3.054895 1.3317183 -5.012213 7.1595387 3.2268918 -1.3895345 -0.90139675 -0.71897405 0.2648826 4.0846043 -0.56388086 0.25500363 -2.092424 4.4713235 3.3084404 -3.0697343 -3.1469605 3.6666172 -1.8012851 0.21107239 -0.06329088 5.580629 -1.7968476 -2.8894782 2.1719546 0.16380282 1.1097288 7.150218 1.6413343 -0.87249464 -2.7257917 -1.0922072 0.2224833 -1.0884386 -0.67012924 1.1859986 -0.39629394 1.3307114 -2.1775205 1.929085 2.2699454 -1.2797132 0.55717194 2.7258058 -1.3457105 3.4212534 2.2625792 1.4762888 1.9869133 1.2462319 3.6969917 2.147644 3.4204886 -2.0085816 1.8724011 0.11281815 -0.72098744 0.8060217 -4.460462 -3.1394858 0.003992982 -5.7651043 -0.3656578 0.119884886 -1.0171479 -1.3877305 0.28891626 -1.3424791 2.3154564 -2.7681055 -1.7408079 2.2827384 0.4457609 1.100034 -0.08412768 -0.23658657 1.2652603 1.3769515 -1.9104905 -1.3199983 -1.2791632 1.6255713 -1.8477641 0.21789007 -1.1099503 -3.611323 0.23363855 3.532778 4.144828 2.863587 2.0042794 -2.4769003 0.64317983 1.8685745 -4.473907 0.37464914 -1.5253937 0.18306264 -2.3545384 -2.6794121 -0.4338361 -1.7301621 1.2352095 1.8834062 2.2457287 2.6475124 0.69715214 0.33961117 -0.60806173 2.186526 2.889242 5.697328 -3.7509713 1.748532 1.0598843 -3.2132 -1.5435514 -2.844837 -0.8232881 -2.7873604 2.5429723 4.256766 -1.9882553 0.18420109 -0.04897721 1.3759179 -1.4356072 5.279511 -1.162849 3.6757774 -4.5871606 -1.935833 -3.810142 -1.9018569 1.7235253 1.8219851 1.0826806	Ovothiol B is a L-histidine derivative that is N-methyl-L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. It has a role as a marine metabolite, a radical scavenger and an antioxidant. It is an aryl thiol and a L-histidine derivative. It is a tautomer of an ovothiol B zwitterion.
44576011	5.3530297 10.82823 0.84705096 -14.023151 -6.1261044 -12.111345 -8.808386 6.5425444 -2.5224519 10.20772 12.906359 -16.899881 1.9192946 6.1167808 -0.6481955 -6.6568494 8.986747 4.525545 -26.191551 3.996582 -9.19671 -18.815552 -4.6827636 -17.45411 -10.441379 8.694946 1.2509606 23.657894 -9.693251 -15.639552 3.5929344 -10.798782 -5.619985 15.773727 19.562742 9.049526 -8.887138 25.292421 -7.63776 10.842413 -7.3154836 -5.4114337 7.9206 -10.560249 -15.76502 -7.352591 -3.1076105 4.223287 -0.8069414 15.504369 20.224945 -0.8213873 11.900371 8.309238 10.294268 -2.6283224 0.030121982 0.6370078 -1.6644347 -4.3809366 1.2395979 -22.100325 -2.8413959 32.141964 3.598816 0.2066864 4.321419 6.3915877 6.3434143 -3.4679544 -5.498563 1.2516162 -18.189558 6.8954573 -1.9504982 -3.335505 -8.872136 18.203611 6.3331265 13.381701 -13.079468 -1.4735962 1.9968725 18.443172 3.9232085 -6.2332096 8.878493 0.8216366 29.780674 -13.000393 3.009366 9.515643 5.56723 1.6364791 -2.9120793 4.4506736 8.075564 5.3199377 2.651932 6.845919 11.259794 -3.9031203 -14.102826 -0.11535298 -6.167002 9.849408 0.23521782 -7.8134 -0.90567946 18.956982 -10.587733 8.877229 -12.685957 -5.3972864 9.166038 -3.9190981 -0.113680944 6.36809 12.857253 18.363237 17.341824 6.068119 -12.559706 -2.7480104 11.5470085 -32.076157 21.549816 16.922995 1.3844693 15.364404 22.017248 -7.8415217 -16.720272 11.723 21.773352 2.302544 8.32345 7.781469 28.771893 9.729875 -14.048406 1.3130343 -7.618502 5.8747525 20.81604 -31.533348 -13.545236 17.895514 -16.188776 0.44186828 2.264956 -1.9400748 -21.562138 8.614362 -3.8012018 3.4571238 14.0206785 19.833694 25.6788 -8.379612 -20.250671 6.583314 -10.365071 -14.254096 4.492848 1.0277545 22.278156 19.31678 -18.727535 6.5695915 8.592165 22.140081 -0.5380644 5.980758 -9.155387 -6.1688147 20.813883 16.239378 -19.371155 -18.746586 -0.09513591 4.5116315 -15.316311 1.0846031 11.056848 3.3600326 -13.91292 9.737958 9.59999 15.297046 9.009084 23.098639 -1.9462895 -4.2001004 5.629784 -2.7790692 9.979014 9.6749115 8.98831 7.348002 -10.297697 -3.3084035 6.6225104 16.17189 2.3046222 -8.510748 8.6266575 0.4345519 7.1247525 8.228751 -3.9635692 -2.3500416 5.572751 -18.550056 0.38350385 2.0059001 -12.449449 -0.5932485 14.525511 -3.1826901 -4.205796 2.398968 -11.594207 9.969847 -31.350342 -2.196587 -7.238887 3.7268262 -8.307088 12.916889 6.1114964 10.110571 -5.8227906 -13.216954 2.978061 3.9585524 18.419445 -1.868834 -10.635425 -6.041809 -6.6892967 -0.58111185 1.0232708 -1.4169784 1.7962183 -1.0158687 2.9080806 -1.223517 -9.865809 1.167133 9.864727 -0.2589903 -7.573432 3.0491157 2.9114516 1.0189781 10.539553 -11.772706 -5.8655734 -2.4465857 -3.62669 -8.719036 -6.515769 -7.718563 5.5193915 -1.7105303 1.7842305 -9.439038 11.200702 -7.080758 -4.0178885 -11.063593 -0.18366483 12.681056 6.582458 11.232377 -5.2738442 -1.6190226 10.049565 -8.93939 -19.587852 -3.4693546 -7.315992 2.8430958 14.296512 1.545863 -3.7616 -1.3651948 15.319935 11.899039 16.483624 2.344789 22.803404 0.19806415 -0.10010396 -25.017256 11.465942 -3.4959927 6.067213 16.0046	Kansuiphorin A is a tetracyclic diterpenoid that is 13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic terpene ketone, a tetracyclic diterpenoid, a fatty acid ester and a dodecanoate ester. It derives from an ingenol, a dodecanoic acid, a hexadecanoic acid and a 2,3-dimethylbutyric acid.
6992086	0.26646602 1.2951753 0.77790934 -3.179427 -0.71273804 -5.000567 -1.0886087 2.2703242 -1.6310803 2.0669756 2.8012464 -4.2733197 -0.38280994 -2.8360374 -2.3534474 -3.2149196 -2.0891736 -0.40891325 -2.6426306 0.33041412 -4.102257 -3.109449 -3.1117315 -3.4098573 -0.27470466 2.4743419 1.6595855 1.376122 -0.98845166 -3.4663692 -1.0519706 -3.8222644 0.024514109 3.048958 2.1658869 0.6559724 -1.4488975 2.0141754 1.453259 4.623064 -2.2874413 -2.618116 -0.37144965 -0.55108863 -3.963148 1.2383411 -0.6096292 1.5537139 -2.33375 2.4966335 3.3499918 0.14557672 1.5576532 2.282936 1.5916246 -0.37039316 1.81681 -1.3959032 -1.572595 -0.49107406 0.5707102 -1.2554989 1.2923567 0.9638723 -2.3006687 2.015557 2.0185697 0.21355872 0.8651989 0.15125747 1.2867944 2.4567132 -3.1293466 -1.0734361 -2.5719643 -0.64431024 -1.8619213 -0.4776047 -0.1254394 3.5916822 -2.2322679 -3.0708008 -2.0010548 1.9201181 2.075915 -1.6271186 0.93208605 3.2211666 -0.24416402 1.9985716 -1.0248958 1.7701774 -1.0800757 0.96338964 -2.6701865 0.84400195 0.4155893 -0.7634841 -1.7989763 -0.1776506 1.5469512 0.5475622 -2.3677843 -1.7824093 -1.1875923 -0.97587687 0.38711908 -1.2700185 -0.22245337 1.6685727 -1.1497056 -1.320024 -2.1318583 0.9291474 2.5953803 -0.6737322 2.3016422 0.21736862 2.24184 1.8809655 2.6966352 -0.7019875 -2.5653327 -0.69883066 -0.4034078 -2.5323315 3.5706956 4.2975287 0.578742 -0.28701892 4.2148595 -0.32380646 -2.5200658 1.8368013 1.5341052 0.061266072 0.40743816 -0.1060655 5.7279296 -0.51116496 -0.52791256 -1.2491335 1.5175672 3.9364908 3.8858578 -3.0101256 0.075174466 2.8601959 -1.8507774 0.7469261 0.1624474 1.5476806 -3.5588984 -1.1073343 1.0356504 -0.14914571 3.7745867 1.9211489 2.6493218 -0.2793275 -4.2400956 1.0242661 -0.11919386 -3.5176768 1.1267868 -4.2307053 3.50084 1.5316145 -3.4868639 1.837536 -0.69890165 2.4453757 0.5552521 -0.5928396 1.0353523 -2.0104747 3.9874542 2.5254774 -1.7686306 -5.6468678 3.4552472 0.18982925 -2.4693346 0.5921165 1.6296221 -0.17092454 -2.4908135 0.60109556 2.128848 3.0397613 4.2810836 5.113687 -0.16651568 -1.4390367 -4.342338 1.2250342 0.9869557 2.0162048 1.3238379 -0.0544447 -3.8981478 -0.44128332 0.63899934 2.4108117 -0.60001665 -1.1524904 2.0166306 1.2968125 1.6729503 2.5626628 -0.5109673 0.085715935 -0.5389725 -1.0397091 1.9550866 0.18876597 -2.9554763 -1.0835809 1.9883679 0.6217227 0.77918017 1.8812572 -2.288584 1.2267103 -5.0865793 0.07299659 -1.2048501 -0.83039564 -3.7210777 2.8164482 -0.9224394 1.9022605 -3.484202 -1.5491464 2.4279115 0.7898394 3.8021457 -1.1355118 0.63590163 0.5157416 2.1760273 1.194328 -1.3713104 -0.73579717 0.5406909 -2.7166145 -0.46407744 1.8516484 -2.2825022 1.6996446 3.5186484 0.64630336 -1.28179 2.7114372 -0.4571842 1.5694441 2.6999168 -3.8679476 1.5062506 -1.5987713 1.1568105 -2.6522846 1.1134217 -0.29730543 1.6104784 1.5780525 1.609254 1.2412733 4.3233037 -1.207584 -2.397988 1.019533 2.7458932 2.6375883 2.7816424 0.07085739 0.92055184 -0.17265028 -1.8576843 -1.7109333 -1.6459244 -0.6351415 -1.7975943 -1.6369666 2.9527426 -0.51650196 -0.30178714 0.28426093 1.8197215 -1.0505468 5.723466 0.64938676 1.4961013 -1.7716976 -0.3863941 -3.3260794 0.51078576 0.42228594 3.0126057 2.2560122	L-glutamine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-glutamine; major species at pH 7.3. It has a role as a metabolite. It is an amino acid zwitterion and a polar amino acid zwitterion. It is a tautomer of a L-glutamine.
71581195	11.209137 21.840708 8.386535 -14.902075 8.960308 -27.130066 -7.0890594 21.52626 -0.7713507 16.355467 23.033905 -20.973026 0.6415595 3.510368 3.9980829 -14.805012 2.8426976 5.8981743 -37.96612 9.97174 -25.440714 -20.157415 -17.146145 -29.894796 -18.966179 16.152271 4.8958607 25.345478 -14.314785 -19.193611 0.09066345 -6.788294 1.4746615 20.215683 25.892319 13.77757 -1.5564272 32.477573 -2.5093238 12.210564 -14.862468 -11.357423 -4.586376 -9.638111 -25.680643 1.2610997 4.7109084 2.2779813 -4.7848206 12.444166 28.983023 2.7619822 18.79936 15.463387 22.168703 -14.063127 3.8632584 -3.3876545 -7.4420066 -14.507323 3.3912802 -21.5697 8.5753145 25.098732 5.0449953 -0.04064635 5.6443176 0.25741062 8.499589 -2.2313218 0.32888523 3.4129848 -22.908867 13.483116 -4.187922 3.1675546 -18.58366 12.941545 7.5901394 6.7535043 -15.520366 -12.056929 -0.514979 14.703213 4.4950185 -2.42009 14.777481 10.582084 27.061296 -14.844197 -0.8494249 6.9158387 12.725462 0.7738614 -7.214304 -2.022962 15.790379 -2.303529 11.122113 12.753342 15.24322 13.803426 -14.846566 -1.0951165 -12.044103 3.532144 3.8842268 -0.5729499 12.383308 30.04925 -22.494507 2.7903152 -19.853336 -4.823862 16.869846 -0.96806407 -5.1761947 4.1947203 20.48892 22.832628 31.761515 0.76383483 -30.197605 -1.0515236 15.848716 -38.527584 33.909557 25.88412 -0.5165894 26.265203 23.87979 -9.403258 -20.146635 21.619009 29.847 -1.3987529 14.153637 2.2542696 37.826874 13.801338 -7.1875653 -4.203396 4.963787 20.548351 36.35599 -36.995667 -10.170602 37.15489 -29.491087 3.0012867 17.319136 1.1070485 -27.240145 4.218472 -11.379396 8.48014 21.44662 29.917294 36.15718 -10.50562 -21.957603 5.6587677 -25.20657 -18.038233 18.051762 -9.498668 30.103222 22.154898 -21.870008 6.5447035 10.6467085 20.871162 8.158242 -5.982627 -1.2281344 -7.596716 35.71998 13.240893 -11.944218 -18.86447 2.7201788 1.1903048 -11.152852 -2.390697 18.356709 5.2107725 -5.1774883 -2.8222654 8.748691 9.207816 15.665871 25.055748 -1.5039093 -3.2109106 -7.778935 6.759619 3.4099305 3.0159676 3.4663653 0.58018494 -15.923576 -11.371373 14.161936 19.782663 4.100147 -5.6888685 3.9004827 -3.23005 12.991773 12.216642 -3.3634295 2.1070397 6.852327 -6.8342466 -0.18594483 8.129975 -11.225954 4.9995885 21.009075 -4.2325044 -6.02593 -1.4346281 -14.553792 11.218367 -34.579693 -7.2963815 -8.985702 -1.4940474 -5.5792155 6.636344 -2.4560251 15.013662 -11.048916 -10.816541 1.6994965 1.6882497 29.19921 -4.8814735 -5.8802433 -2.8717833 5.8591895 -4.591259 2.3549123 -9.928165 15.1155 4.420979 6.2152824 -8.724061 -7.43851 8.26544 19.14386 5.63312 4.7407694 2.3589373 -1.2697285 4.6276913 11.016977 -27.062828 -12.357068 -9.45684 0.3384629 -13.368928 -3.713702 -8.0857115 12.298256 -4.1589694 6.863016 -3.814331 17.555777 -8.971931 -6.3522224 1.2850116 15.256227 2.0654314 20.04232 16.664019 -4.7339516 -16.733889 8.963788 -1.6967863 -3.319286 -7.9790006 -13.122754 -2.5717628 21.348597 -3.0269713 1.5687519 -8.088925 13.647823 2.4101195 24.06808 3.74346 18.743143 -5.2410116 8.077909 -22.311419 3.5397134 8.525415 9.816305 12.572332	Trans-2-hexacosenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-2-hexacosenoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of a trans-2-hexacosenoyl-CoA.
16048635	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Silicon-30 atom is the stable isotope of silicon with relative atomic mass 29.9737702. The least abundant (3.09 atom percent) isotope of naturally occurring silicon.
5288424	-3.4747283 11.545529 5.413146 -2.909477 -3.6692495 -26.693903 1.8312949 -1.2588708 13.298707 5.937655 1.7735502 -7.3671203 -11.496567 6.965454 4.7640285 -0.79432905 7.9418707 -10.054703 -30.51211 15.784554 -8.259678 -22.603405 -15.250127 -7.9165535 -9.6921215 4.237178 5.7422132 9.451802 1.5428072 -9.5128 4.290673 -6.224953 2.149302 13.021839 20.827045 2.5578363 -7.4368095 13.621787 0.732203 1.005051 -15.058438 6.47327 0.9862023 0.1092727 -5.4183974 0.4831555 -1.4068009 10.513593 -5.353496 25.680473 11.429071 -3.3871179 12.57336 3.871651 16.69808 2.479733 -2.8160038 16.063877 -4.2745967 -4.0706887 8.323359 -11.253267 3.4281688 12.063395 -9.2334 -1.5368737 8.904018 4.973781 -1.1244936 -8.862838 1.2260076 6.7593794 -14.532412 3.6634154 0.08757353 -6.998144 -19.222734 14.09295 0.9393128 4.568485 -12.709735 -10.958531 -6.1980553 4.8655214 8.373452 -5.6066375 11.551845 4.5930853 12.473242 -2.2800078 -0.22164537 -1.9328023 -1.0889872 5.920478 -1.86312 -0.26966 10.794566 3.0054617 -3.798703 -5.53964 13.453311 -2.0589118 -18.590378 -3.7478685 11.699919 3.267273 -4.9189873 4.8519444 1.3419333 7.94341 -9.472659 5.1006875 3.2949736 -2.8553255 19.866352 -12.691326 -6.7565928 8.292733 13.74872 10.770376 9.450288 5.1380596 -15.897525 -4.932282 9.963328 -21.988794 18.781668 14.222365 -15.538397 10.692965 -0.009469207 8.866143 -19.947865 20.443243 28.765375 2.7734125 4.738571 -3.5284832 25.376703 16.6189 -10.213267 -0.94141406 4.556205 7.519366 27.620733 -14.0470085 -10.537592 20.570871 -14.210195 2.2440462 7.6025352 7.0679984 -15.565074 5.48577 3.5720906 6.991202 25.026802 14.224872 24.909615 -6.7150574 -23.02513 -0.81695324 -11.980302 -1.5646223 5.185912 -4.18858 36.075996 8.227007 -15.14402 1.0582877 9.277122 14.254177 12.326276 -4.222238 -5.6462207 2.01194 22.18337 20.133604 -5.780072 -3.1956413 -12.914035 0.16178352 -14.995987 3.8254464 2.9077857 -2.3140793 2.930604 -7.938548 6.902743 -0.09313019 11.108836 8.463722 4.7377725 5.6865106 2.3274043 10.66068 6.905817 2.8295786 4.126304 1.6169783 0.86676836 0.980706 7.904409 16.359238 7.9287157 -1.7967172 0.23753417 -1.1925579 1.3977302 9.967412 6.2267623 -2.3000886 -9.27705 -3.2610493 -3.7797465 10.293463 -4.9030523 -0.97619826 8.858206 -6.632884 -1.3788506 0.2853434 -2.551879 14.972872 -9.956615 -11.326666 -11.735942 7.6238613 2.5485697 8.390224 1.8557692 4.2800393 1.9607668 1.6024468 -0.46365324 -0.6849262 12.252637 0.6119682 -19.543425 -11.21382 -2.6578803 -1.0484049 -2.0978236 -2.5917475 12.046734 1.0212909 -0.2719551 -7.3743777 -5.3035135 -1.6191256 7.823334 4.8379216 -8.170363 8.702355 7.6105666 8.675734 1.9880484 -17.090265 -7.3764706 5.103749 -8.866589 -9.486253 3.48198 -0.31026527 2.275743 -4.642348 10.1582775 6.165273 14.206463 -5.2439675 2.5513003 2.2903395 -1.9763591 2.110911 20.406391 19.127043 -3.288649 -8.649552 7.0538173 7.779949 -0.75177693 -0.9350371 3.5834208 0.83033407 13.504815 -11.131444 -8.639887 -3.0237973 15.788552 3.6787186 9.231325 -11.45703 25.443338 -4.6206093 2.6655388 -23.19804 -3.8881683 -5.710654 12.347968 7.418966	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose is an amino trisaccharide that is the carbohydrate portion of ganglioside GM3. It comprises a linear sequence of alpha-N-acetylneuraminyl, beta-D-galactosyl and beta-D-glucose residues linked (2->3) and (1->4). It has a role as an epitope and a mammalian metabolite.
23651847	-2.457149 3.0986955 -0.47146747 -2.9962006 3.6140985 -6.0748577 -4.740772 3.1592298 -4.9879274 2.7374532 4.0855713 -5.655038 2.9038043 5.9779706 4.344701 -1.3024069 1.0997902 1.2904389 -6.4837513 2.9984436 -4.0306273 -2.4727604 -1.0542829 -8.226878 2.1285434 0.9124109 -0.30458367 6.311939 -3.2492523 -2.6348526 -1.8481302 -1.7355709 2.4490075 2.2195144 -0.85687554 3.546047 0.9230166 1.7619804 0.427999 0.20880687 -2.1483705 0.7672417 3.9444718 -1.7522416 -2.7288408 -2.6540778 7.5300074 -2.4927557 -1.2138602 3.876986 5.546886 1.3713741 2.1550748 2.8399262 -1.8603234 -1.575014 -3.0988517 -4.861485 -2.2574844 0.5318741 -4.322529 -2.13398 -1.3322028 1.8210436 -0.31534344 1.010134 -1.7890654 -0.5927719 -2.8913956 3.119424 0.88204277 1.2696528 -0.09296275 1.8266126 -2.3207064 -2.1417074 -3.6661272 4.827671 3.8376164 3.6215255 1.6316979 -2.0811336 1.2999887 -1.0468876 -0.869367 -0.5444609 1.7206215 -1.0116017 6.2122054 -2.767293 -1.0561383 -4.6281576 0.1108795 0.7543186 0.6750847 -1.0089871 -0.11580782 -0.66827136 -6.5061693 0.2921284 -1.2422477 -1.7068285 -4.8707767 -1.9559178 4.031778 1.2258105 0.5276032 -2.8239508 1.3473516 1.576035 -2.873091 -4.0265813 -4.761752 -1.9976815 4.1797442 -3.9299662 4.3289924 -0.743258 1.3657242 4.9400163 0.44312423 0.2743224 -4.9759555 -2.0940762 6.9479914 -5.1526556 3.3080566 6.038889 0.27383792 0.8008293 4.5604715 1.3783759 -5.2679534 1.1077113 4.9590344 3.377711 -2.6988719 -3.0745883 3.057662 3.253631 -1.1985154 0.2449525 0.6089278 4.446826 9.507473 -5.8002696 -0.55105245 2.1092598 -6.2410603 2.4241097 8.344677 -4.1935353 -9.014743 1.3596435 -3.4084346 0.83044827 2.3791883 1.053399 0.7201444 -6.775136 -2.4672759 -0.82289195 -2.2685902 -2.8831775 5.4530272 -2.680575 9.621226 3.7052794 -1.8867847 -3.5793939 -0.95105696 -1.2591263 6.148202 -0.3630721 2.943901 -2.992846 4.8910937 -1.3686466 -5.7743692 1.2241603 6.988589 -1.5123827 -5.1634207 -1.899039 4.0229235 0.7790926 -4.938083 0.55068266 -1.9546393 1.2560859 6.8843923 -1.8488685 -0.93550885 -2.1966848 -5.750756 -0.4604087 1.8015108 0.21361884 0.22306482 -1.9652021 -0.6172535 -9.804502 1.3577832 2.444074 -0.13671264 -1.0557959 0.45729282 -2.1689632 5.630033 1.8373561 -1.2047775 5.3314247 2.440064 0.5372182 3.6699574 2.3728437 -4.125513 2.784953 0.21039957 -3.6442876 1.788238 -6.8719406 -6.061803 -1.9236501 -8.031713 0.9032591 5.662555 -1.9098144 -1.5777997 -3.302702 2.405198 7.5999737 0.71907073 -2.6546326 -2.9729748 1.4642187 -1.3752888 0.65777344 1.9217658 -0.85031086 0.9470639 -3.3664145 -1.356616 -0.5913082 0.2901896 -2.9968207 3.243861 -1.1579256 -3.5602834 2.554127 2.1313214 5.4556956 1.7235417 -0.64444125 -3.837256 -0.8822009 3.8927186 -5.034615 -1.3945267 -5.909408 0.07891351 -3.4400344 -6.2461185 2.072075 -5.258402 -1.5105419 0.4758349 1.3338183 2.3619437 4.4353113 1.1748235 -0.77726036 1.1828008 8.085159 9.010457 -3.219598 3.1925592 4.035705 0.8767055 -0.7297119 -4.9699435 -7.5115886 -3.916747 5.505871 4.0273213 -1.9455105 4.7113547 -0.23198894 5.32704 0.6987638 3.2505445 1.9891361 4.536329 -0.8537131 2.1824522 -3.7326758 2.9458933 -0.86035603 1.4919512 2.686209	Bis-(4-hydroxybenzyl)sulfide is an organic sulfide that consists of two 4-hydroxybenzyl groups covalently bound to a central sulfur atom. It is isolated from Gastrodia elata and Pleuropterus ciliinervis and exhibits neoroprotective activity. It has a role as a metabolite, an EC 3.5.1.98 (histone deacetylase) inhibitor and a neuroprotective agent. It is an organic sulfide and a polyphenol.
86289589	0.054652177 15.705538 2.6379998 -41.547848 -2.894701 -39.982525 -6.014495 12.726272 -20.127403 1.4104345 18.752752 -37.13043 0.92724955 -14.124944 -13.830304 -18.873787 -9.875614 -9.847961 -31.403074 13.215532 -37.39297 -20.963724 -10.658914 -30.068989 -17.724472 6.771899 21.861351 23.555948 -17.399868 -28.67973 9.909076 -22.503435 -10.040524 30.931496 20.232347 18.388079 -8.972944 17.40755 -5.8331404 39.21044 -5.246881 -8.4961605 -14.502985 -6.970894 -48.003395 -9.726935 -0.56225777 14.60697 -6.1448865 33.44291 25.598877 12.609862 2.243802 20.016472 21.1528 -6.975652 28.691736 6.964699 -5.156615 -17.120304 -5.7834306 -22.919046 37.340137 25.211376 -23.12792 19.17492 29.425785 19.073301 -1.1695611 1.7974775 -3.2537477 27.878399 -41.049767 -1.7019467 -20.16693 0.24447638 -22.621273 -2.1900156 9.544732 35.899273 -39.533337 -10.911082 -18.897095 33.226517 26.578478 -20.040216 2.7621799 19.354053 35.722176 -0.6860054 -8.704922 4.5424905 -9.954804 17.825893 -6.221643 13.488346 2.03645 4.6370416 -16.63412 19.346487 13.013688 10.555587 -14.444472 -14.453618 -0.025495306 -17.988562 -14.294681 2.325496 -7.550348 31.568382 -30.867647 -25.406296 -33.685673 9.869478 7.4803824 -8.408442 9.702692 27.929123 10.556172 27.848421 18.558172 -0.51228833 -19.668303 2.7397578 17.164356 -39.507927 49.14097 48.860466 -1.0526125 12.848305 56.517258 -3.5820334 -30.686258 36.397953 22.53353 -15.782775 -13.418673 -0.7283176 53.66956 -2.8524227 -10.650267 -19.11599 2.124779 23.769688 34.47515 -50.249836 -8.471633 23.962646 -32.60856 -6.4121566 4.609194 -3.5078273 -21.375935 19.976141 -5.130949 -8.106066 23.159025 18.234507 32.775784 -18.05713 -38.25504 0.4881428 -17.716946 -34.781036 11.389432 -24.732105 45.321987 18.067305 -21.209538 0.5244831 -14.833259 34.41319 5.3822007 9.662126 -7.9624557 -22.79317 49.08463 48.426376 -55.740906 -68.1078 26.132505 -4.1342726 -14.872891 18.318027 28.293697 14.114984 -11.025806 12.123999 20.973656 36.731194 30.922653 34.35538 6.700411 -23.038017 -6.486605 -0.7995989 15.768467 18.098675 10.297727 -3.057406 -17.336485 -17.665848 10.707984 26.743351 -5.766058 -12.51532 25.013193 17.448477 19.96621 16.221775 6.9474187 -7.448379 3.1061363 -8.805273 2.4263823 20.978138 -29.594847 -0.9764209 13.430459 4.337968 1.8654474 10.589156 -18.953333 12.810677 -46.581974 5.4268594 -14.172021 11.04401 -34.021797 28.329071 3.9241648 10.687914 -39.594 -16.109816 22.313992 13.541622 26.588701 -2.5210655 -6.004141 6.157026 11.250175 14.3160925 6.687988 -7.608978 16.645714 -11.0948515 -5.110042 -4.851226 -21.4525 11.128876 32.984283 12.44097 -3.6387076 19.463148 -14.195317 -0.7205843 29.879526 -8.647707 11.738575 1.6141123 12.530401 -21.970657 -10.340282 0.30688372 16.163795 9.951029 13.839079 20.189299 30.67729 -15.194836 -6.328605 -9.21537 6.197875 13.446206 30.50202 -8.488102 0.124318585 8.214075 -7.518443 -6.0136166 -25.348564 5.792428 -4.993665 18.504786 35.661022 5.1498833 0.36262354 8.586254 12.844311 -8.995552 46.48208 -1.5207596 25.031944 -25.76861 -12.783091 -36.573338 1.2215053 3.0469868 11.979935 14.462245	Mastoparan-M is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa mandarinia and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.
439503	-2.370306 5.9265313 2.821441 -1.6448145 0.65004057 -11.396061 -2.7309332 0.6154224 3.563081 2.9103854 1.409421 -4.358256 -4.0941525 6.923855 4.0857987 -2.1498313 3.5753555 -3.1934283 -14.838693 6.992843 -3.8346686 -6.904089 -4.752569 -5.5733066 -3.9961562 1.0065597 0.31106877 5.2587943 0.3334502 -3.2772174 0.8781403 -1.0536326 2.9706244 3.939766 7.6971326 1.9025644 -1.0317276 5.3185434 0.6232672 -0.17760125 -6.6030583 1.6239203 0.36558202 -1.2463961 -1.951513 -0.9401694 2.3850613 2.1690006 -0.59311867 10.373871 5.4099793 -1.3637888 5.153293 0.64799845 4.9246798 -0.3013261 -2.6498055 1.6756309 -3.6314137 -1.0412064 0.21071467 -3.284377 -0.004523199 2.7067208 -2.1389456 0.5872065 0.015052438 1.3724365 -2.088352 -2.5089624 -0.03330919 3.630794 -3.418996 2.40504 -0.01965461 -3.0800111 -7.742505 8.221332 0.94820094 2.7511592 -1.9556656 -4.451462 -1.2800372 0.16140784 1.1950499 -1.0420561 5.266225 -0.27710885 6.3569255 -2.5960457 -0.4855794 -2.9740725 -0.024967996 0.6865809 0.9018994 -1.9579469 2.969248 2.759522 -2.9510999 -1.5196897 2.867672 -1.5457585 -7.961097 -1.317782 5.355059 2.71586 0.6167247 -0.25257778 2.5055332 1.2404366 -3.2198045 0.8237998 0.7928599 -3.1712224 9.165278 -6.2872715 -0.52598596 2.550085 4.481186 5.4953585 4.9310923 1.6624769 -7.716523 -1.5742978 4.7161508 -10.87198 7.1105866 5.0623565 -5.359728 3.9405868 1.7286558 2.359692 -7.566808 6.5541296 12.328166 4.4170265 2.153296 -3.7464828 7.543812 7.938813 -5.4965053 0.73263985 2.1271234 3.332856 13.861145 -6.1393924 -4.2387004 6.926366 -8.015646 2.7957342 8.60808 -1.0651121 -9.572989 2.1672025 -1.5316314 3.762136 9.724055 4.0248566 9.1214075 -5.276582 -8.315877 0.33583593 -4.867427 -2.1500216 5.031667 -1.362634 16.284754 4.1298733 -4.425449 -0.63594216 3.242095 4.248921 6.333384 -2.4358375 0.33435297 -0.7284895 7.074278 5.315513 -4.0025687 -0.6877296 -1.8405405 0.4407844 -6.899881 -0.6135505 2.4946098 -2.1186824 -0.23257954 -2.7867389 0.03890398 -0.5614707 5.337257 1.5950387 0.39106542 2.4094398 -2.4170833 3.126364 1.5969695 0.112224914 0.3190518 0.43795413 1.5731779 -4.2921767 3.7194822 6.869766 2.7591484 -0.58291924 -1.7371557 -0.4638313 2.6331482 5.2091284 0.6456693 2.2030046 -3.132071 -1.6331775 -0.5934155 3.2613616 -2.4600954 2.1080658 3.039747 -5.0501122 0.05930616 -3.8702939 -2.3764837 3.801941 -4.3144517 -4.6647143 -1.2051651 0.656428 2.955196 -0.24354166 0.85992175 4.000823 2.0131798 0.40025946 -2.673809 -0.62493217 3.7845953 0.049455494 -5.405637 -2.4318347 -2.155467 -3.6495714 -1.8088318 -0.6525125 4.399492 0.41898337 1.2347827 -2.9991958 -2.3243024 1.0694493 1.6828417 4.017155 -1.3828392 1.4839921 2.0802596 2.7984679 1.2142467 -8.746794 -3.2202134 -0.94252837 -4.9022694 -4.1311564 -0.6588607 1.5019605 -1.6605843 -3.0474303 2.3505847 2.143104 3.440595 1.1390275 1.266417 0.16684692 0.3832901 3.680467 10.830166 5.7368126 1.0921683 -1.0805182 3.2137206 1.9813702 -2.0421588 -4.806053 -2.0528877 1.9440527 5.960304 -5.107183 -0.3755326 -2.2421765 7.6814294 2.0244892 1.8340039 -0.9126009 10.522508 -1.1645083 3.2558062 -7.189503 0.1135833 -1.6085986 4.2587867 4.175038	Salicin is an aryl beta-D-glucoside that is salicyl alcohol in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a prodrug, an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a metabolite. It is an aryl beta-D-glucoside, an aromatic primary alcohol and a member of benzyl alcohols. It derives from a salicyl alcohol.
4182595	0.55378896 1.2805417 1.217989 -1.1971701 -1.766175 -3.6488276 0.78263515 1.4002821 -1.111051 2.0174236 1.1027013 -1.5375057 0.51235366 -2.0233312 -0.98542255 -1.7535537 -0.2743009 0.28080344 -1.4454561 1.6655552 -2.3236215 -2.670597 -2.1905289 -2.8021348 -1.1604171 1.5599287 1.5831363 1.6286943 -1.0364513 -2.1968708 -2.0525277 -2.0291448 0.46998504 1.644457 1.0730352 1.2610493 -0.34107235 2.34976 0.21059462 4.4466934 -1.5741811 -0.07335895 -0.002734106 0.50518876 -1.7769338 1.1063969 -0.062819205 0.5965295 -2.0142457 0.13988963 2.6055303 0.48063532 0.5824804 1.9481795 2.170267 0.3457864 0.46266648 -0.47030312 -0.20895001 -0.038711816 0.79921037 -0.6291795 0.6603789 0.4502409 -1.905808 1.5357509 1.0544703 0.18004039 0.948613 -0.0612188 1.4994514 1.9657598 -3.1788836 -1.0328755 -1.1980294 -1.5213159 -2.0508435 -1.3202798 -0.32663485 0.661124 -1.5072482 -2.6691716 -1.2492328 0.8849303 1.5393324 -1.0895748 -0.30201632 2.0760942 -0.7180439 1.1230507 -0.29800892 1.3232486 -0.4829294 2.1789484 -1.3802221 0.6322141 1.2294443 -1.4731791 -1.1666753 -0.49936178 1.791569 0.17462835 -1.2005606 -1.1869912 -1.4996583 -1.4655116 -0.5220505 -0.3795304 0.32230878 2.298057 0.74355125 -0.6085997 -2.0721862 0.53017527 1.0835946 -0.016884595 1.8535348 0.5304995 0.7579825 0.9699287 1.1066079 -1.1636893 -1.2308444 -0.70931184 -0.6449401 -1.390461 2.457512 2.1050966 0.66815937 0.80117744 2.001476 -0.23563254 -2.7539682 1.6479348 1.7455581 0.5430747 0.34110275 -0.28515315 4.252278 0.13746366 -0.44412977 -0.29708976 0.20777051 2.5181446 3.2305422 -3.0521479 -0.44579175 1.9823655 0.05649346 0.9087055 -0.22057034 0.5136833 -1.8854972 -0.82712835 0.6365142 0.50445163 3.3594608 0.77952844 1.908708 0.018000796 -3.0796573 0.5734312 -0.6563768 -1.6926181 0.39805079 -3.0177207 2.6000857 1.4845549 -1.9948175 0.4547822 -0.051978424 0.95051736 1.0549278 -0.038198054 0.2103276 -0.48865628 3.0109122 2.9437234 -0.14689131 -2.6618686 2.2947276 -1.0036436 -1.2729386 0.68730396 0.94622207 -0.5977743 -2.160885 0.7433105 0.80503047 0.58724976 3.0635524 2.7671633 0.75568974 -0.42415512 -2.6757727 1.0974847 2.0716612 1.1373101 0.42407596 -0.532893 -3.2758803 -0.9268007 1.4531567 2.735592 -0.8751733 -1.3260128 1.7139351 0.7421675 1.312984 1.9309142 0.41290784 0.08887519 0.2623651 -0.012784734 2.7721932 -0.08006032 -2.6308594 -1.3000407 1.8306816 0.25511506 0.735738 2.0858576 -2.0216887 1.4780195 -3.71374 -0.29180393 -0.8127996 1.2409695 -1.5615908 0.7713549 0.12540585 1.0379931 -2.3916402 -0.93605036 1.1681509 -0.035779834 1.7590443 -1.1702361 -1.0470889 -0.08556833 2.0674696 -0.15389717 -1.0762467 -0.68783134 0.8598898 -2.2419715 -0.24737048 0.5406119 -1.5529327 0.13807346 2.5022082 1.7118847 -0.43823597 1.6607049 -0.835044 0.60176265 1.2944438 -2.3658314 0.9309978 -0.8573689 -0.030803517 -2.8133783 0.09184436 -1.5373003 -0.31930196 0.5816208 1.3063258 0.9645693 1.7081511 -1.7119995 -1.1958079 1.4130322 2.813656 2.1154637 1.302486 -0.41084415 0.24246766 -1.0507125 -2.1286066 -0.38454977 -0.7857956 0.4153221 -1.0714436 -1.7232019 1.1993722 -1.0383022 0.56858945 0.3316854 0.35475793 -0.37366533 4.5203624 -0.9602404 1.230766 -1.2518097 -0.67491484 -2.2332315 -0.5430887 -0.030714586 3.3439429 1.4776151	3-mercaptopyruvate is the conjugate base of 3-mercaptopyruvic acid. It has a role as a human metabolite. It is a conjugate base of a 3-mercaptopyruvic acid.
45266881	-0.105024606 4.117461 -1.8766562 -1.3928831 -0.17297953 -7.3867903 -3.189317 4.1446676 0.9675862 3.7796898 8.464526 -7.287673 -0.75209016 4.8557405 2.4497683 -3.3413632 1.4659873 0.03055548 -9.652362 3.8653038 -5.457811 -7.1535697 -2.9918504 -3.612089 -2.4513512 -1.1499726 -0.9685224 7.644991 -3.6582081 -4.981506 -1.2179813 -3.351755 0.7321963 4.7726064 2.3032618 4.60968 -1.6868294 5.4834566 -1.1343365 -0.5467716 -2.8743372 2.45456 3.9928648 -1.776951 -3.040979 -1.1567837 6.047047 -2.7278113 -2.7688491 3.5366168 6.42784 -1.0322057 4.926828 5.1723456 -0.77475077 1.7558596 -3.2118735 -0.12547413 -4.8609824 -0.8605995 3.145449 -0.49046436 -1.9034547 2.7099953 -3.0428605 1.22838 5.167189 3.2182205 0.9860421 0.8029618 -0.2888566 -3.5123718 -1.2412505 1.6874275 -0.45288938 -4.831042 -4.1917605 7.9896708 8.033732 5.4038877 0.59113365 -4.9725504 -0.9390824 2.5870569 0.47536343 -3.8715343 -1.0876371 -0.08355121 7.167828 -0.9201975 0.34613386 -2.4958541 -2.0896735 1.3588594 -2.4359865 2.9420767 5.835461 -2.377557 -4.2868547 0.11701189 -2.9346888 -2.2655368 -6.290352 0.55395734 1.6290413 2.5022354 -1.1253067 -7.2898946 2.2384114 4.0798087 -9.267291 -0.25540242 -0.7912188 -2.6046498 4.886314 -0.8450364 -0.26395229 -0.23092806 1.6128705 7.5435424 3.837862 0.05055757 -6.154587 -6.3523226 8.650307 -6.9480076 8.145411 3.2751665 -0.9731864 4.1850376 1.9963876 -3.027348 -5.779968 4.482267 4.5637693 3.3713157 3.9800804 -3.7817087 4.3442035 5.3069887 -0.5651796 -0.8633095 -1.4489383 2.6906078 10.173585 -3.6041002 -3.8606932 7.8402486 -3.3150568 -2.3777657 4.703395 -4.2839174 -5.5185447 -1.7526917 1.4263479 0.42519334 4.1391397 0.81763893 2.1966853 -1.8244443 -3.3971143 0.08526726 -6.868452 0.400435 1.9122341 -2.2705963 10.377174 5.767963 -8.800017 -6.2692194 4.685148 3.9138844 5.782039 -3.2287939 0.7457319 -2.5328767 7.7987576 4.334172 -3.5391145 1.5344706 0.92019534 3.5608432 -6.769127 -1.8160183 1.857272 3.468123 -5.7041664 3.5004807 1.3991197 -0.35477343 6.3392587 3.0596159 1.0437665 -0.94818425 -3.3079023 -2.2656302 4.623654 0.14323248 -0.7915344 0.08915711 -4.1917753 -7.491153 3.8240478 7.4268823 2.7270527 2.1365273 2.2947092 -2.7227707 4.210278 5.488884 -3.177266 3.401595 -1.412682 0.023604155 2.862179 0.18176855 -0.5496185 -0.9585311 -1.8804977 -1.3130398 0.87923104 -6.0070457 -7.578469 -1.3456585 -3.5114548 -3.771917 6.071978 -1.7277489 2.651892 -0.85164434 1.1074213 9.424301 2.6470687 -1.0399848 -0.5850537 1.1601769 -0.43473232 1.0194186 -2.7700877 -3.446912 0.17509672 -4.259185 -3.8994288 1.2964772 -1.4442518 -2.3640409 6.274529 -0.2134574 -6.029401 0.14229025 0.8691852 6.1030526 4.174056 -1.3491287 -6.236726 0.18736863 3.5552557 -5.1071367 0.0894335 -5.6780677 -0.08320451 -3.4420254 -1.4553368 2.500515 -3.5152726 -4.0624866 -0.006941594 2.8762543 2.8393734 3.397579 3.5594745 -2.3674412 2.0059657 8.265563 10.956071 -2.7267396 3.59059 3.0878181 2.8610854 -1.6759243 -10.05999 -6.164264 -4.3258343 6.4853206 5.6051173 -4.5328536 0.61579835 -0.35562629 7.047932 1.6619328 7.317052 -1.375234 8.687693 -2.3945637 2.6692834 -4.974946 0.29972592 -1.2071695 2.8128643 5.13804	3-[(4-nitrophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone is a butan-4-olide having a (4-nitrophenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a C-nitro compound.
66475	-5.298285 8.789483 -9.218733 0.6535965 -1.2352972 -6.4657288 -8.62703 4.790841 0.36837497 -0.83768016 2.6431565 -8.991157 0.80767834 15.343544 4.6255207 -4.1700625 7.735051 5.397761 -13.8709545 3.1774793 -5.9254766 -2.8352332 2.03556 -7.938778 2.8057861 -2.3213022 -2.6094828 7.615009 -5.5633187 -5.0481415 -4.8664513 -0.13445573 8.153737 4.299688 2.3648725 6.704681 -0.41466337 0.32604244 -0.25068554 0.38817543 3.1736863 2.3166707 -0.3260213 -9.387028 0.21043587 -2.3009155 10.505074 -3.232235 -0.17852008 0.5623573 9.31628 -1.6145287 4.546776 9.647765 -6.0053396 -2.6082346 -5.818204 -12.097341 -5.867308 -1.0222661 -3.1569536 4.852231 -4.7588882 -1.5476801 -7.1138906 4.5505147 0.2261861 7.7833757 -3.6238418 5.1470494 2.1513953 2.7873719 -0.5780773 -2.7882533 -1.5276145 -6.637618 -6.912096 11.611384 15.8336 16.367731 2.9436443 -7.9932323 2.6431468 3.2384045 -2.4143934 0.854027 0.75105333 -3.2583256 8.687493 -6.9529734 -2.8173492 -7.9561753 -1.5422093 1.2100706 0.068490274 2.7031922 1.775167 -1.1830882 -8.128799 0.5836629 -7.8366613 -7.8636246 -10.733773 -1.958096 10.635641 -0.6050284 3.0638728 -8.237759 1.4239204 0.5518053 -5.3618445 -5.6153326 -6.676067 -2.2867002 12.450385 -4.186958 4.5832887 -2.1515627 5.6800833 10.852114 4.5383244 -3.3475487 -12.375342 -2.7430267 13.429157 -8.21255 9.802779 6.7212853 -0.07487296 4.300679 7.997744 -0.28284383 -9.809729 -0.23200893 15.378254 5.4788747 -2.0114236 -7.2662053 -0.92839205 13.568924 -3.755608 -5.0739374 -3.6874785 9.046743 11.259817 -1.8255602 -1.8356204 1.2623516 -7.186994 -1.2303526 12.629342 -5.7066984 -23.400793 2.7365303 -1.8185766 -3.1935194 8.02158 0.6163917 -3.1298144 -11.59149 1.1044766 2.6133337 -9.544327 -2.258259 10.679232 -6.039088 11.910273 4.55873 -5.396315 -8.057503 -4.5044355 0.18400337 9.171767 -5.3452077 3.5687559 -5.315487 3.6151295 0.6896035 -2.723551 5.6405 9.871366 -3.1327407 -8.213532 -6.3063955 4.791203 -6.4898005 -11.591524 8.268279 0.28801924 -1.7847847 11.307073 -1.0041604 0.8800162 -1.639427 -10.020045 -3.6500564 6.4084034 -4.2559524 -4.7715025 -2.133713 1.7626109 -15.799469 1.3788279 3.3630967 1.604255 6.796109 0.8028133 -8.686452 10.696711 0.9092972 -1.0077759 14.212564 3.3601503 4.239286 9.785425 1.322445 -0.87743485 4.0001416 -4.433668 -4.8736095 1.8384016 -16.224655 -6.7192993 -8.361057 -9.387358 -1.8381994 12.429713 -6.4756627 4.2815123 -9.356254 2.5993338 13.102503 6.5570693 -3.9963913 -3.7322288 -2.8936155 -0.09692796 0.27477714 5.666113 -2.3776734 1.3739493 -14.016837 -6.6698484 0.8097679 -0.33689934 -6.3797865 8.599139 1.5121595 -5.1828666 2.5558534 8.821733 4.9233828 5.1296678 -2.0818405 -6.090723 -0.08395961 6.9055653 -7.693723 4.000839 -12.745568 0.75832176 -7.4140897 -12.950846 7.604631 -12.044473 0.124399245 -2.1500752 1.2909042 1.0754821 7.4278264 6.5472097 -3.33349 -1.3481368 15.673676 12.943777 -4.4804854 8.063942 7.3180676 1.2810367 -6.426689 -14.689593 -13.663357 -7.9248652 10.851871 5.8556037 -8.409129 2.0903852 0.66114867 10.01416 0.61166257 -1.8616489 2.2209418 12.207594 -4.413403 3.9935822 -3.7025332 5.9824753 -0.74790514 0.62455904 5.7630615	Perylenediimide is the 3,4,9,10-tetracarboxylic diimide derivative of perylene. It has a role as a fluorochrome. It is an organic heteropolycyclic compound and a dicarboximide.
6433556	3.6681333 8.167025 1.3142382 -7.965799 -8.208983 -13.05831 -7.537249 1.7747669 -10.282572 10.722694 15.161139 -9.37187 8.697661 3.360431 4.554261 -5.9968376 7.8479753 2.3169105 -18.421648 6.560361 -2.5122776 -7.752465 -2.1923087 -14.5918865 -10.744324 3.4404907 8.598235 21.520796 -6.9281316 -10.545132 -3.1516113 -4.6239796 -2.9386828 7.9402633 17.211811 10.981538 0.7025779 6.866218 2.630266 7.44484 2.8185143 -1.982036 -2.3016195 -3.263625 -7.621161 3.5222762 -0.71315616 -0.33793417 -3.0174565 2.7420914 11.291272 4.1061807 4.5455494 7.6610436 3.399873 -2.4389846 -3.89609 2.2694242 2.3743443 -8.044173 2.1538959 -8.653064 -0.68258435 13.447494 -3.6365225 4.2079425 6.411314 2.1734192 8.946006 -9.644438 9.867933 5.110744 -13.5718155 -0.1500171 -5.15452 -0.27821213 -13.701026 10.333837 5.6226153 8.001338 -7.573466 -0.97308016 0.13310584 13.393776 4.464927 -5.5724773 -7.601856 -2.0160654 12.168015 -4.464644 1.1498153 1.286306 9.425495 3.4029474 -3.2901506 1.6767952 0.7390548 -2.498744 -3.3711066 0.44380254 8.005522 -2.9882553 -8.260849 -6.033605 -5.9677315 4.924046 -5.4332023 -0.10823742 3.9182768 7.7091618 -3.6376824 -1.7936205 -17.561718 -7.977249 -0.874836 -1.0764117 -6.6210756 12.58467 5.899971 13.286918 11.873776 -1.1171945 8.168065 0.76416683 7.664848 -19.450224 14.044687 14.765348 -7.946476 8.520191 9.656378 -4.539756 -11.153652 6.5347433 9.485249 -4.6328716 -1.0498213 -0.07336825 20.309132 6.400725 -3.083442 0.74253774 0.56475824 8.443132 11.859641 -25.217167 -6.3515167 7.9958534 -6.7417226 -2.3058608 -5.360144 -3.701626 -13.804595 6.3945003 5.6205277 -1.0382273 1.1149551 10.331527 16.751024 -5.50428 -16.175274 9.249719 3.6505203 -8.874133 6.557597 -1.1822352 8.361369 15.120952 -7.7573786 3.3807757 -1.124697 14.55944 0.14623669 6.0960016 -4.5114307 0.9536352 16.641977 8.29044 -6.460489 -8.4845295 5.308465 -1.5974336 -12.919817 -0.6588907 6.6083684 3.6750453 -12.16484 -0.42088452 2.5265663 5.3383946 6.9314613 13.261501 6.156508 -5.9612846 5.494523 7.0788307 14.2489805 0.5633375 7.806284 2.9262927 -1.1220715 4.4677615 1.7661285 3.497319 -0.08546075 -5.824015 5.1272917 -6.6490154 8.347383 -2.649256 -1.3949974 3.693797 7.0302505 -9.137909 8.94366 -3.3475902 -0.8937423 -7.539896 9.534932 -1.2727798 -1.7630954 12.771874 -9.5200815 6.222585 -15.932762 8.2950945 -7.7706466 5.662733 -3.8829374 8.93403 5.6375637 6.149839 -2.4717188 -6.28039 3.95851 -3.9076297 4.3273954 -7.598498 -12.467643 -11.07035 -4.2825513 2.1053548 0.7448604 -5.1115637 0.35809985 3.7674286 -5.790148 -0.84095323 -8.282869 7.4084272 9.08104 3.0106428 -0.60294557 3.5755942 1.4768002 -6.1033626 10.494398 -1.5001512 -5.6736994 -4.584365 2.8281689 -10.039278 -5.1288576 -4.8894424 -1.1593525 7.1988025 12.2806425 0.034593377 6.88299 -5.590565 -6.3339157 -3.4050472 2.7388484 6.1866517 -0.33209598 10.025697 -2.1807547 4.152253 3.8596394 -4.0935555 -14.111145 12.703059 -3.5775824 1.8681004 5.5281405 4.897957 0.46981284 -1.1547668 7.8746896 8.138472 10.288019 1.2289717 3.4522934 -4.3582993 -1.2951996 -4.7903194 0.5306301 3.4952273 6.608036 4.9269075	Bongkrekic acid is a tricarboxylic acid that is docosa-2,4,8,10,14,18,20-heptaenedioic acid substituted at positions 2 ,5 and 17 by methyl groups, at positions 6 by a methoxy group and at position 20 by a carboxymethyl group. It has a role as an apoptosis inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, a toxin and an ATP/ADP translocase inhibitor. It is a tricarboxylic acid and an ether.
4659391	0.7855287 3.832745 -2.898816 -1.0170376 -5.8020644 0.26550838 -4.5193205 1.3922251 -1.0899979 4.498036 4.327696 -4.781942 3.5018885 5.9990067 -0.86394745 -3.8007069 4.6731095 0.6712432 -7.1403413 2.3795877 -1.2749281 -0.53797436 -3.90381 -2.296022 -4.405636 -2.0031865 -1.0151057 5.417088 -2.8273056 -6.9690742 -1.0202354 -2.962649 -1.4967395 5.6367736 6.3984923 1.3403633 -0.76849353 3.3722777 -0.43368188 -0.53766865 0.34192443 -2.4106457 1.679418 -2.5707185 -4.148256 -1.0434444 1.7503755 -0.89784175 -1.3868549 -1.3218484 6.0326552 -1.9550188 2.8137043 5.3012414 -2.1682775 0.28420746 0.048318207 -2.2802572 -1.9199197 -2.5206225 0.17661095 -2.6690958 -2.3853645 7.680436 -0.04146588 0.76405275 2.5223541 1.2481496 0.2913282 0.79856014 0.602417 0.44984135 -3.7060022 -1.1278464 -1.3107294 -1.1954207 -3.2624643 5.158351 5.199414 6.6702814 0.5292825 -1.2814155 0.6228913 8.909486 -1.4271442 -1.1089674 1.4386947 -0.59847283 6.9630575 -4.5872498 -2.1204758 0.5101087 0.95803374 -1.3451959 -2.1724124 4.123684 2.0353823 -1.4703006 -1.1983943 1.5343504 1.5462265 -2.128111 -4.1294904 0.4713861 -1.4839166 1.4427955 3.01825 -1.7161335 -2.7954366 4.940867 -1.7977492 -1.3473225 -5.0663266 -4.615457 1.2547843 1.9883572 -1.9019923 -0.46417028 3.668408 4.9613514 2.750266 -2.0749109 -2.7482088 0.61435056 3.7263937 -5.1932592 5.38335 3.327178 1.5505214 3.069222 4.1002307 -5.0494127 -5.7794914 0.27681744 5.9211254 -0.44394308 3.3109899 0.7690359 5.72949 4.0706854 -1.3350822 0.2554657 0.52171063 1.6173915 5.249156 -3.08146 -5.597204 5.7945356 -3.3974283 -0.45802096 0.48514003 -2.5900242 -9.729976 1.8030318 1.0464276 -2.3320065 -0.028272778 5.84057 2.836136 -1.6755286 -1.1341593 2.5698562 -4.2987785 -0.86265 1.1021411 -3.4915316 5.760509 3.8263116 -2.8343012 -0.67314607 -1.0485398 2.5090804 2.3022327 -2.6881232 0.71665037 -2.0940585 5.4617443 1.5829998 -1.2853099 1.0205252 0.86454123 0.5160433 -1.2351613 -2.1237605 3.6071398 -1.4171398 -7.0841928 5.1508102 1.5001829 1.5208416 6.9589605 4.786363 -1.0645986 -1.9648455 0.6137122 1.2608613 4.3463507 0.05862628 3.69388 1.058613 0.9569385 -3.0715845 1.9738406 2.479109 0.042599935 0.3538187 2.2340965 -6.148209 2.9550033 0.41125357 0.09336415 5.1593366 3.1909046 -0.020765081 4.5709596 0.22614002 -0.25062937 1.5595622 1.2879337 1.7120551 1.8524207 -3.9067526 -1.3970779 0.83485895 -8.830304 0.91252077 1.2517772 -4.0684752 -1.4102448 -1.1007547 1.9262905 3.3706498 2.7837732 -3.0413003 2.3804533 -0.06071376 2.2770615 -0.6971609 -0.5133119 -3.2256346 1.0139383 -4.7444177 -0.7713614 -1.0440617 -1.4374102 -1.6083868 3.1830606 -0.19718704 -3.3434725 -0.089670666 3.6291173 2.641882 2.6522627 0.28014648 1.1853637 -0.5577681 3.971435 -2.7597475 -0.8533791 -4.7316976 1.4373546 -1.7744377 -5.987088 -1.6835939 -2.1456208 -0.226027 2.5318086 0.50435543 2.9694958 -0.09742686 -0.10490824 -2.2094777 0.54911304 7.5108395 4.4017076 -1.2859998 3.4542131 6.507169 0.5593444 -6.0576577 -6.931072 -2.3498633 -5.422352 3.1929464 4.39423 -1.0277141 -3.3557723 -0.07728265 2.9186075 2.5800188 3.5165288 2.3840835 8.295335 -1.8641096 2.477687 -4.255151 1.5930403 2.423864 0.78188175 3.2411299	Methohexital(1-) is the cation resulting from the removal of a proton from the N(3) position of methohexital. It is a conjugate base of a methohexital.
442619	-2.872496 7.7121634 -0.5171319 -2.676653 -0.3604287 -20.318928 -5.029718 2.3835518 7.957921 4.4700985 5.4462075 -11.867561 -6.5647483 17.655798 9.527685 0.2549041 10.763012 -4.7282805 -28.199898 11.435478 -7.4840393 -15.606617 -5.8070035 -8.898015 -4.1045485 1.692341 0.4902919 13.068828 -0.6493453 -4.373473 2.1911447 -2.4509056 8.655439 10.326607 13.320971 2.7187462 -1.4268893 6.3306265 1.6037841 -3.0627313 -10.086092 2.3693666 -1.9665895 -5.7848125 0.38408357 -2.3773606 9.054597 -0.66116107 0.7999878 21.40135 10.523598 -2.2796888 9.377796 3.9241476 7.3265424 3.5267189 -10.363325 1.4555494 -5.877669 -2.8003051 -0.26541182 -8.609193 -1.3285024 4.9025416 -3.0477114 -2.2644267 4.5106583 7.384164 -2.6474123 -2.0062108 3.601616 0.7108358 -5.0102315 3.520046 -0.9786664 -8.687552 -16.311943 19.681118 8.51982 7.016928 -4.267327 -10.948833 -2.385683 0.5595388 2.3981202 -2.4787464 6.0072083 -2.2316544 14.620239 -7.1588326 -0.3676526 -9.033794 -1.7736605 -0.11210707 0.17627364 -0.82309777 6.3706884 3.4490495 -5.368355 -3.4573822 5.487264 -8.560612 -16.988028 -2.6993744 15.304972 4.496902 -0.8686069 -0.47878537 4.1441994 -1.3316109 -10.296524 2.5088925 2.6160405 -2.1221547 19.159517 -12.091736 -2.7730806 0.50927883 11.323882 12.502207 10.161738 2.1525192 -13.623338 -6.7777934 11.41801 -17.737005 13.182418 11.704022 -14.73566 7.072283 1.2776971 5.5771236 -15.0979 8.70716 24.882954 8.4651785 3.1302989 -6.5291896 12.169127 16.841892 -6.246334 -2.6453037 1.863127 8.692673 23.4512 -8.410651 -6.222504 10.870559 -16.072933 0.6832405 15.297348 -1.2607207 -21.538258 4.8177214 -4.9935007 5.843458 18.704828 6.571796 9.790962 -12.221833 -14.1669445 1.864357 -5.4394345 -5.0647144 11.676213 -5.5464253 30.428953 9.419032 -8.130305 -7.2779794 3.570734 10.046781 12.399247 -5.1169753 -0.25620115 0.235466 11.035051 7.0385137 -5.692527 5.6498275 -3.052265 -1.9568217 -16.673704 -3.431194 4.214341 -4.961588 -0.4872778 -3.7328022 2.012475 0.51022166 9.676894 2.6840146 1.101141 4.928458 -8.319719 5.2250514 4.554861 -1.1069977 -0.9779986 -1.0379947 3.6287239 -9.380025 5.381269 11.527115 3.3227296 -1.7422786 -1.896278 -2.5345693 5.922754 7.196399 0.20786947 5.633124 -5.1824503 -2.1610925 -0.5433004 7.6460347 -0.52663714 6.0488796 0.7927009 -9.625501 0.98847646 -12.768592 -5.8296647 4.114729 -7.3279176 -8.9981575 1.4310071 -3.2780864 4.688574 -4.739644 7.299322 9.039013 5.184432 3.1544523 -7.0430036 -0.48275357 4.2556467 1.9848408 -7.495002 -7.44241 -2.9940627 -10.951879 -9.123677 0.4699546 9.434114 0.4427795 3.8016706 -3.996187 -4.0923376 -0.37647617 3.9539855 9.083555 -0.66453314 6.1759686 1.098377 5.009031 4.583231 -17.27898 -3.795779 -3.4545088 -5.852602 -7.7475677 -2.767744 5.618714 -8.010513 -2.3608997 3.6768022 3.2840035 6.6703663 6.8427763 5.3240767 -2.5438368 -0.9920347 10.917041 20.339777 8.3155 5.9856286 1.283739 5.8095307 2.9324014 -9.153231 -9.482229 -4.418297 6.890989 11.298349 -12.074877 -2.6745322 -4.959169 15.059498 5.219134 1.109304 -4.1181173 20.449114 -2.7818663 4.50068 -15.149865 3.1344833 -6.4028535 7.3087497 6.2659745	Neoschaftoside is a flavone C-glycoside that is apigenin attached to a beta-D-glucopyranosyl and a beta-L-arabinopyranosyl residues at positions 6 and 8 respectively via C-glycosidic linkage. It has a role as a plant metabolite. It is a flavone C-glycoside and a dihydroxyflavone. It derives from an apigenin.
42607331	2.5689354 7.0716414 1.6558487 -6.5760975 0.74823666 -6.9837093 -5.9814687 3.699111 -9.828974 8.816196 14.069858 -7.6985326 3.9828546 -0.07916736 3.1431892 -6.468025 3.7509115 5.366601 -13.127966 3.5054405 -4.5548124 -3.412122 -0.3868122 -12.095825 -4.162322 6.603158 3.606997 11.539821 -8.121977 -7.3617716 -1.6447836 -6.112722 -4.0268703 7.4920344 12.154561 9.147578 -1.1607157 13.062515 -1.4301214 6.534258 0.7497975 -10.732836 -0.35751894 -0.0711893 -11.240342 3.509612 1.1243107 1.2229805 -4.2954006 6.961087 8.2332325 7.454585 9.323628 7.304538 2.1257234 -5.0377407 -1.8754113 1.7961593 0.2713741 -6.069031 1.6151397 -8.862484 0.32152128 11.557479 1.8188229 1.1596056 2.0973496 -0.7441592 4.996906 -8.173653 4.7162027 -2.8926413 -4.5459437 2.5287113 -1.7486839 1.4055115 -3.9746788 9.738025 6.047613 4.4367924 -4.132592 -1.337531 0.9606687 12.065703 2.5719407 -1.2456313 -3.3295805 1.0933694 12.521914 -8.169555 2.547941 4.0848937 6.697706 -0.576234 -1.5011274 -1.1419139 2.1527054 -0.79394037 1.699616 6.366357 1.6230798 3.6398764 -7.3306427 0.59970075 -7.616042 6.0426707 -1.6013906 -0.113375895 5.45815 9.159281 -10.086695 2.1775773 -10.695578 -5.469382 -0.36969778 1.957828 -6.6530776 8.387684 4.183787 13.618211 15.68554 0.9571753 0.98558253 -1.4210893 9.970058 -18.909311 11.029709 12.051199 -3.9808793 12.596084 12.600664 -8.942364 -4.0013137 4.88028 8.211811 -5.5590196 5.1191545 -0.880593 13.45425 4.944326 -4.976166 0.067517556 3.9681146 5.140602 11.508452 -15.787986 -5.8845906 11.822703 -8.829685 -0.8759189 1.4303128 -4.053804 -6.9219146 1.8680352 -3.7713647 1.725477 2.427709 8.397474 16.058279 -3.5954764 -11.744832 4.955094 -4.6021924 -4.6329346 10.864294 -0.07338934 3.3419628 10.348475 -6.35045 5.4509306 2.0460324 7.8631997 0.11046095 3.4961455 -0.7531888 2.7963967 14.638564 5.7972894 -10.079354 -8.05787 1.3443459 5.1134305 -5.305256 1.5524502 8.922805 5.1369567 -2.9324021 -1.2371442 4.8020263 7.590709 3.4737449 13.617167 1.4970887 -0.51736665 1.6892675 4.335578 7.672806 5.785972 5.502697 1.9103186 -2.6587753 -2.1261053 5.0416102 2.7423105 2.9025326 -4.6215525 0.6770859 -2.9778428 2.9446874 0.42941797 -5.6167603 2.970955 6.901834 -9.707351 5.260282 -3.3563213 -0.86851543 -7.7266755 4.6553183 -4.797958 -5.10181 11.205605 -8.327757 4.713779 -16.586725 3.3959389 -7.8073964 0.8233273 -4.1594043 6.145053 3.2804508 3.361861 -2.9964714 -5.4809055 2.8604612 1.069322 11.717855 -2.2398162 -8.625052 -5.3988943 -1.5942922 -1.437093 1.7110021 -2.131834 -0.67420965 5.078979 1.5375679 -1.855901 -5.6524906 12.44169 10.086243 2.4654632 0.30460942 2.0058994 1.5209476 -6.3527093 10.812086 -4.3771043 -8.787276 -6.980245 5.594281 -6.9246426 -3.4722667 -3.1674104 3.4710197 0.13147336 7.328033 -2.4527836 10.05996 -1.998569 -5.415025 -2.924705 0.6998434 4.958459 0.90275705 11.809679 -2.0601497 0.092887044 9.571899 -6.1894407 -8.887561 5.367115 -4.100224 2.6026194 11.995591 5.983558 3.322747 -3.9504797 10.1980715 7.96899 9.256329 -0.33586445 7.014706 -0.64969724 4.0497913 -3.4070098 3.4474723 1.9808292 3.8252938 3.1109657	N-arachidonoyltaurine is a fatty acid-taurine conjugate derived from arachidonic acid. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyltaurine(1-).
5280444	-0.80688614 7.756937 -1.2357295 -6.7390704 0.7337768 -7.012601 -6.6008515 7.1295614 -0.56289315 5.1006393 7.020344 -10.2265835 -0.08437744 6.43735 3.2056773 -3.052768 0.5187267 -0.23614486 -13.79985 2.2949593 -7.0493193 -4.3472486 -8.523098 -6.49645 -4.908872 0.25553223 0.14640966 7.3363614 -1.4025561 -7.1182585 2.3598754 0.53529227 2.965034 2.8098745 6.446186 3.8749268 1.1589621 5.2785444 2.9418771 -0.66375 -1.923237 -1.2127258 -1.9464338 -2.7197487 -6.533234 0.90353113 2.562921 1.0896 -0.3857889 5.2231307 6.212982 -1.1054341 3.7300684 5.575719 3.180506 -2.594869 0.6090039 -2.7210133 -2.3917155 -5.391188 -0.8032441 -4.449429 4.1971755 4.2874327 -5.244761 1.9571389 1.9389052 0.14233238 0.5104499 3.8973095 1.1578838 1.1075801 -6.613554 -0.28198183 -4.1604733 2.5623505 -4.03791 4.49171 3.3456087 2.819204 -3.998383 -2.6590245 1.9313076 5.402694 1.2225438 -0.35413843 3.0235944 0.74376017 6.523973 -4.8086863 -2.3459978 -2.555917 2.80392 -0.08589944 -0.36536384 1.2176205 1.3613387 -0.89566123 -2.4357123 0.6005267 0.6967542 0.28715417 -5.5261154 -2.2067251 0.47347826 -1.6801816 1.2657021 1.332005 0.61409307 5.461927 -4.0647945 -1.7082872 -5.9218283 -2.688938 4.850475 -3.716836 1.0451431 4.7058544 6.759107 8.526711 5.667625 -1.1347206 -8.132165 1.1250035 4.8106394 -5.1874537 12.233175 6.25236 -1.0548207 3.7777371 5.3438954 0.9722095 -8.741451 6.9883885 10.669128 1.2228279 -1.3656228 -1.897922 13.294654 6.7277837 -1.012603 -1.5059882 2.105711 7.634507 7.7557054 -11.649394 -4.8371377 7.848516 -10.723212 1.2073016 4.765904 -0.841181 -11.813168 2.8521042 -0.5231259 -0.8772473 8.257001 7.1701865 7.6020403 -5.022568 -3.9682422 -0.5525765 -7.3406944 -6.3546505 2.0215912 -7.391418 11.221607 4.6894326 -1.3576707 -0.2649936 -0.32513642 -1.5893415 6.754686 -3.655554 1.5111544 -2.2777984 5.933076 0.83317435 -2.178562 -2.4014585 2.492746 -2.8714235 -1.5913327 -1.3901875 9.053899 1.0451654 -2.3795176 0.96446526 -0.66380423 -1.301016 9.07533 2.2482624 0.1431187 -4.6755896 -3.182865 0.37037104 -1.5953633 -2.4072986 1.5513774 -1.6949557 1.1574223 -2.9008653 3.400492 4.6415987 -0.70102924 1.443151 3.1759923 -4.747196 6.842757 3.203343 0.6204972 5.4286256 2.921296 4.8972554 3.371634 3.9194698 1.2485777 4.135765 2.1444254 -0.9269941 0.7126549 -6.6353784 -7.0993023 1.4769071 -9.30519 0.95392066 1.0012424 -2.4521601 0.22651884 -1.7749116 -2.9982624 5.1965656 -2.9233787 -3.6045408 1.3753309 2.106665 3.8093781 -0.6970429 0.7131094 -2.9924805 1.3082105 -3.5155306 -3.508173 -2.019019 2.2480543 0.08326122 0.6456183 -1.5498269 -3.2808638 0.83627754 6.3501115 2.9470823 5.443164 -0.031486332 -2.9174588 0.28884065 2.2905393 -8.5353155 -1.4469782 -3.4964685 -2.8513424 -6.186802 -1.9575131 3.8362517 -1.1490343 1.6789405 2.3917825 2.687697 1.7297832 -0.24487011 -1.4416075 1.9986113 3.56928 3.3188536 10.225918 -0.94318646 2.0976706 -1.3295777 -0.5917786 0.36791053 -3.821605 -0.35988623 -0.37395465 0.58816874 5.286929 -4.2375174 -0.2387567 -1.9279902 3.3589315 -2.0843036 6.693565 1.1407144 4.701026 -3.8604698 -0.23393734 -5.6028295 0.8581085 3.2829807 1.1471273 1.4241554	L-lupinic acid is the L-enantiomer of lupinic acid. It is a lupinic acid, a L-alanine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-lupinate. It is a tautomer of a L-lupinic acid zwitterion.
4995	2.5644422 5.2463083 1.1308471 0.006642662 0.5984256 -4.3222413 1.9682479 3.8615434 2.087681 2.144332 4.1578746 -1.4484695 -1.5245566 2.3316886 0.11404502 -1.9852729 0.5104502 -0.005203398 -4.796218 3.338836 -4.3746247 -4.107283 -4.679326 -0.1576024 -3.7525206 0.9993223 -1.0743974 1.7142296 -1.5259266 -1.5564564 -1.7205203 0.1373991 1.1158408 1.6045027 3.841952 1.3853562 1.389239 2.2030594 -1.1245532 -0.22772215 -3.2339056 1.1462743 -1.7457275 -2.4615555 -3.109213 2.576002 2.7424269 -1.2636822 -1.5016068 -2.302166 5.7402687 -1.8092873 2.3852248 1.8338279 4.3238087 -1.0625252 -0.75248647 -1.0306226 -4.0293183 -2.0467713 2.092826 -1.6015922 2.0709672 2.664985 0.3577731 1.1781374 0.90117896 0.035716612 2.1777065 -0.71220815 1.0839378 1.9478278 -5.452513 1.2578167 0.18009657 0.024889112 -4.0554743 0.79678214 0.6955779 0.16750044 0.058371097 -2.9635334 -1.3166347 -1.7443584 -1.7344351 -0.33160415 4.012484 2.349114 2.420231 -0.12935928 -0.96350443 -0.5362623 1.1810629 -0.70750433 -3.225305 1.1848114 5.5202813 -1.1172763 3.1710033 0.249066 4.0266724 2.4257345 -3.2954972 -1.0502256 -2.0565145 -1.7739902 0.29891646 -0.49626845 3.2205203 3.676149 -4.3993735 -1.6477981 -0.41469076 0.72403055 4.1061263 1.4544101 -1.0119576 -3.0068362 2.1057258 0.4746772 4.2678223 -0.3134307 -7.7282734 0.666579 0.9035885 -3.424975 4.1992126 3.474403 0.33878654 3.5895371 1.3219471 1.2994654 -3.3774683 2.1169202 4.696137 0.28973994 5.475091 -0.31682768 4.593189 1.8019738 0.9717008 0.07829764 -0.861137 2.2119417 4.71161 -3.5714447 0.36585853 5.8045645 -2.5561857 0.94479394 3.504884 1.3439819 -5.863563 -1.6084528 0.424179 2.5307636 3.7757037 4.268485 2.8311424 -0.68545544 -0.70978224 1.7088416 -5.1245456 -0.22828986 1.4404751 -2.8671002 4.340938 0.38941875 -3.9982097 -0.664631 2.9608293 3.8477783 2.2198136 -1.5781422 -1.3805399 -1.7214136 5.7188716 1.77984 4.350105 0.4197821 -2.1729755 0.4331736 -2.2083144 -1.2602354 0.35188076 -0.429409 1.3548305 -0.7423757 1.1562699 -1.1914089 1.6785693 4.566747 1.9914476 -0.5140469 -2.667388 1.4694594 2.7185266 -1.1169053 -3.6088135 -0.57084507 -4.5013447 -2.0685086 3.729306 4.085246 2.6928682 1.8870672 -0.17663008 1.1774119 3.7089677 4.255038 0.012133464 -0.10665531 -1.3316193 0.6828387 -1.5118612 -0.46421534 -0.46280918 2.4533732 5.08127 0.5413933 -2.7306223 -1.9168559 -0.86691535 2.2989287 -0.73475355 -3.7304008 -0.5778781 -0.34445924 -0.6507763 -1.2152321 -0.44372988 2.686373 -0.5780791 0.99289185 -0.7824551 -1.8354723 2.693733 -2.9726229 -0.7050167 -1.0943044 1.5296763 0.22261745 -0.38903236 -2.0201645 3.803915 -0.7147071 -1.0312264 0.36496854 1.5043242 -0.7123352 1.0388584 0.07098498 1.1452003 0.71390134 0.95896184 1.7518185 -0.82509494 -2.8763993 -0.37087923 0.81519 0.22088376 -0.13077232 0.42473966 -0.9684653 2.5033643 -1.3974048 0.8240212 -0.61087626 0.75931215 -1.7096192 0.439876 2.5370429 3.4402728 -3.5609236 3.6284196 2.834838 0.73768115 -4.599778 -0.2525321 1.6443598 3.066945 -3.4435637 -3.8923814 -0.8619129 1.9825405 -3.354343 1.0566863 -1.9214516 -0.23415364 -0.36261308 2.164527 -1.2719736 0.9310783 -2.254461 0.53171474 -1.2585951 -3.2181702 2.7382693 2.638205 2.0456183	Diphosphate(2-) is a divalent inorganic anion obtained by removal of both protons from diphosphoric acid. It is a divalent inorganic anion and a diphosphate ion. It is a conjugate base of a diphosphate(1-). It is a conjugate acid of a diphosphate(3-).
44433697	2.3156238 6.6156 1.3534642 -13.256444 -7.9404764 -11.67248 -2.4074101 2.7093782 -6.2754383 3.1970854 11.369706 -10.24431 2.9668024 0.26481405 -2.8342888 -5.5793796 5.7588005 -1.4685578 -14.7479315 6.9125743 -13.10406 -7.248682 -3.0323308 -11.41414 -11.036729 -1.7995114 9.502731 13.98042 -7.8365526 -8.908501 3.0627205 -6.505429 -2.3684268 13.36947 11.236083 8.294938 0.31768504 4.2441936 -2.565072 11.257862 -0.5240342 0.396468 -3.8842566 -5.2754793 -11.645395 -4.186226 3.6475914 3.004951 -2.6070023 11.529455 12.253519 3.9474008 2.7206888 6.783651 7.3694673 1.7813742 7.5809402 2.7321835 -2.7002954 -4.5986176 0.95296407 -8.090804 9.4774275 11.549274 -7.876469 5.191516 12.1331415 7.0102673 4.196915 -1.1734881 -2.4669323 11.334643 -14.856379 -0.36064732 -4.2106256 -0.9034145 -12.834209 4.231165 6.0265484 13.063445 -12.656133 -3.022379 -3.539386 13.645454 9.019417 -7.9782887 0.91073143 5.198318 17.193071 -3.4633017 -2.0549166 -0.9724916 -1.4786078 8.817628 -2.942515 8.068206 2.3547623 3.2357633 -4.943018 4.9941006 4.416459 -0.4230802 -5.705746 -5.5361876 1.4072856 -4.6717367 -8.379076 -1.3653156 -2.567713 14.879597 -11.543345 -11.573857 -14.106397 0.124192975 2.7539668 -2.3927214 -0.7037986 9.4150915 4.871435 10.026952 5.4692497 -1.469594 -5.6611004 -2.4890864 9.017307 -17.916353 20.826176 16.594894 -0.23541108 10.034558 16.878601 -2.5467184 -14.584239 13.143894 9.958764 -3.0194044 -1.9914588 1.9719268 18.273712 3.837598 -6.160447 -7.584761 0.52533627 10.376877 14.625527 -20.26543 -4.07869 9.738885 -10.200284 -2.0923724 -1.2783468 -2.2401645 -12.925101 8.126616 0.34650272 -4.3989964 5.549133 6.9012685 13.267121 -8.353954 -13.874404 2.4005654 -9.593945 -10.9821 1.5266016 -7.28882 18.635674 10.327189 -9.792249 -1.8103431 -3.4214342 15.209708 2.7171667 2.6127014 -2.8742561 -8.510692 16.809061 19.745586 -15.764528 -15.76893 9.36768 -1.5208246 -6.803887 7.224504 8.720467 1.1774333 -4.392437 5.5360827 5.2945323 9.980846 10.161111 11.501599 5.5480714 -9.579659 1.7554651 1.6123738 7.983947 2.0786617 3.5774915 1.3877336 -4.18466 -5.1583757 4.362546 10.501527 -3.2714326 -0.6729946 6.335138 2.3825831 6.5943966 5.423452 4.571647 -1.9481304 1.5013194 -2.3508067 3.9292564 8.726429 -8.191239 -1.687761 4.4220705 3.9575655 3.7245104 1.4743851 -8.309572 2.6464696 -16.46759 0.46293914 -2.8880608 4.463577 -8.688456 8.238538 2.8073072 5.77721 -8.097871 -5.831852 5.9062347 3.027426 7.17172 -0.4499328 -3.7675474 -2.3340912 3.9471958 2.2566638 2.6079986 -4.8877273 4.138711 -1.5801497 -1.3258181 -0.6813623 -8.85031 4.260447 11.54089 8.509435 1.7423843 4.558355 -6.873763 -1.0468814 9.662086 -4.7020054 4.148027 1.0474234 0.8291995 -5.01172 -7.3588753 -1.775808 -0.6089722 1.9888213 4.4653344 6.248929 11.616167 -3.87674 0.3108028 -5.9305387 0.46037325 6.760764 12.267722 -4.888441 -1.5937738 3.8448877 -2.1772113 -3.030467 -15.108138 2.4289987 -7.5023265 8.780475 12.43126 0.32550374 -2.4804783 0.19971001 9.483616 1.0584534 15.450492 -0.8906769 13.955572 -10.483726 -3.8961728 -14.169508 -0.96656257 1.6336308 3.4036517 4.5700526	N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-{(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-leucinamide is a tripeptide that is L-seryl-L-valyl-L-leucine in which the amino group at the N-terminal is substituted by a tert-butoxycarbonyl group and the carboxy group at the C-terminal is substituted by a {(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}amino group. It is a 3C-like protease inhibitor of MERS-CoV and SARS-CoV. It has a role as an anticoronaviral agent and an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It is a tripeptide, a member of pyrrolidin-2-ones, a tert-butyl ester, an ethyl ester, an enoate ester and a secondary carboxamide.
81930	-0.77197814 0.7420169 -0.0037169158 -0.94248116 -1.3010191 -2.5653522 -2.5190687 0.8594583 -2.0971093 2.7545888 3.6832805 -2.211878 1.440665 5.8223734 2.3310366 -0.4746121 4.554961 0.50532246 -5.6768117 2.1212168 -2.6169407 -1.1441151 1.6295505 -5.113774 -1.7628211 -1.7949219 0.03047216 6.5549145 -2.2285383 -1.0605493 0.4985308 0.32923248 2.6652389 3.530553 0.41405094 2.8856812 2.811046 0.7591492 -0.7054057 0.3868042 -0.3586126 2.035078 1.137716 -3.4755807 -0.3244569 -2.733653 5.2225385 -2.7930393 0.34566772 2.1592093 3.4199607 -0.05028683 3.2241724 0.34444034 -0.5422718 2.204615 -1.2222847 -2.6299744 -2.0855677 -1.0301389 0.46827674 -1.6812613 -0.2417079 3.0513256 0.38185143 -1.0521976 0.6443071 -0.3540164 0.32523212 1.5063045 -0.73151433 1.8687264 -1.3029159 3.0638573 -0.08265918 -0.019369602 -3.2276888 3.0722034 3.27533 2.1775877 0.7373652 -0.7315215 1.2117808 0.097265966 0.012526691 -1.7514046 0.8701501 -1.200689 5.0672197 -0.9378184 -1.2524139 -3.8886142 1.0223684 1.3006772 1.9644666 1.7045631 1.3741627 1.6174979 -1.0557686 0.66587996 -1.1725472 -1.1552049 -0.73828954 -1.043444 1.1338708 1.6076938 -1.4950256 -1.3815193 2.2352 3.211054 -3.1230037 -3.28118 -3.9992843 -3.0018919 1.6286632 -1.0629672 1.5825217 0.7421228 0.100426815 1.8790507 0.11734848 -0.40649438 -1.0043671 -0.9465828 2.200572 -4.159209 2.6803339 3.0936112 -0.54023135 3.1199307 2.0044837 -0.52396584 -4.0617976 0.74650204 2.0441494 1.9834203 -1.4537323 0.12938754 0.97936374 1.8245131 -3.593476 -0.419885 0.37106404 1.8198297 5.935936 -5.6858587 -1.6028692 1.3232346 -3.5274408 2.07703 3.6998096 -3.7918053 -6.1169925 3.0077057 -1.4014449 0.867529 -0.04156603 0.5404197 2.1124551 -3.388171 -0.13126922 0.4832521 -2.2758622 -1.9229052 1.7470108 0.028123572 5.692977 4.319594 -2.351622 -2.3232136 2.020284 1.9186032 2.1382852 -0.021060146 2.55089 -3.126471 3.1248238 1.7106467 -3.8563507 0.8068059 4.847224 -1.3391278 -2.45401 -0.5429155 1.8115027 -0.84454536 -3.3612149 1.3871535 -1.119492 0.29997346 2.6311386 -1.5536808 0.7126856 -1.6205117 0.13804764 0.69403684 0.9111149 -2.371974 0.041499227 0.60862833 0.7292697 -3.935062 1.2810177 0.6416573 -0.8482869 1.3608902 -1.2654335 -0.77766114 3.6018927 1.2642059 0.17145833 3.331317 0.089505166 1.0090228 1.867451 1.9997131 -1.7821478 2.930359 1.0400507 -0.5876856 2.8224947 -4.9322734 -3.216894 -1.239969 -4.215919 -0.78548497 2.9739568 0.18979555 1.553548 -1.323762 1.772646 5.7140875 0.82465327 -1.1428177 -1.3164694 0.38085827 -1.0250838 0.33796743 0.20234744 -1.6159357 0.43404013 -0.5068282 0.2111605 -0.92376137 -0.3577585 0.4460477 1.8074455 -0.44018707 -2.7584302 1.1367078 -0.16653046 4.7441587 3.7425938 0.20155609 -3.2640443 -0.34384242 0.42686492 -2.6523445 0.20247309 -1.2008849 -1.7435031 0.7444847 -3.0587769 0.57837725 -2.776977 -0.90594304 -0.6241045 0.2690944 0.7183326 2.3155715 1.4625299 -2.2691743 0.47087985 3.5691602 5.54333 -3.0709305 0.08416158 3.343337 0.57278293 -0.01325693 -5.7082753 -3.709234 -5.6857696 3.192619 1.9838278 -1.5645494 1.419309 -1.7872529 3.284821 1.069146 1.971946 1.5521506 5.9943457 -2.5817523 0.2984826 -3.6468046 0.017392784 2.5010245 1.1822525 2.0452838	2-(4-methoxyphenyl)propan-2-ol is a tertiary alcohol that is propan-2-ol substituted by a 4-methoxyphenyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a monomethoxybenzene and a tertiary alcohol.
10347376	-1.7767993 12.854608 -13.68743 -0.63660043 -6.4035482 -1.7008938 -5.7796946 -0.77031285 -1.74397 1.9426636 -2.5124562 -12.093885 -0.07917601 19.098629 -1.9150828 -6.3126755 0.5698141 0.94544566 -12.557778 4.1995106 -8.648278 -5.053064 -3.0671508 -6.7474575 -10.390779 2.253509 -3.0597587 8.739423 -4.3169513 -5.061574 1.0348868 2.4967945 2.1954732 12.434455 12.015084 6.076024 -3.2782714 -3.980496 -7.6531916 -2.4221385 6.354192 2.3488827 -4.7157335 -5.1984205 -8.30878 -7.757916 10.111726 -2.1168725 4.6182714 3.250084 8.53312 -0.032124817 8.113758 9.897108 0.5358603 1.2681044 2.6631324 -5.9610887 -3.8861 -2.9986372 -1.739919 -8.300084 2.45301 10.810774 -8.1691 -0.4827043 6.774017 11.754299 -3.222774 0.0154387355 0.44859576 10.3740835 -15.964775 -11.743936 -2.5098617 -5.437841 -13.076702 14.095575 13.344399 13.498604 2.3307726 -5.276257 4.9577074 9.861417 -0.459688 1.017809 4.4713264 0.9256313 16.347527 -10.341516 -11.106226 -10.328534 -0.74742746 1.5824082 -5.424086 10.626753 1.5891787 4.8004794 -0.92530227 3.0186174 -0.62528414 -17.067318 -12.274699 -2.6221185 11.554103 -0.9840421 -0.7557897 -0.54071844 -2.4705544 6.4964256 -6.2144213 -9.240753 -16.09487 -6.332691 9.338893 -3.4920626 5.8625674 0.501071 3.9147108 13.428547 8.249986 -5.587311 -11.132715 0.17102793 12.071817 -13.908544 22.787224 4.4850664 -1.2251546 10.864271 12.62429 -5.9218473 -14.4456 2.3261518 19.320189 -1.4331939 3.728467 2.3099978 7.438036 9.90749 -9.326122 -5.613122 -8.512493 9.523409 9.90842 -5.006217 -4.0374556 6.7397156 -14.012988 -2.5038118 3.607238 -6.033815 -26.074461 7.3547373 0.16917497 -10.995161 8.639212 5.2328854 2.2660704 -16.508934 2.3212755 2.2175834 -15.607816 -4.4100003 3.5684068 -4.780723 13.699101 7.523546 3.6162226 -6.762249 -5.5757723 2.4398987 9.883291 -2.215637 -1.9810777 -9.72743 4.8999643 10.26947 -2.176201 2.3197377 2.7419498 0.6838678 -2.0757575 -8.155571 8.990851 -6.639123 -5.3616276 10.997276 6.476991 -1.5398128 14.340902 4.540764 1.9548042 -5.3358335 -1.7163205 -5.57446 2.886042 -1.6459711 -0.37965617 -0.88512874 3.8703356 -10.254004 5.126518 10.530367 -0.887589 5.4044642 1.0077909 -9.729471 8.167299 -0.69145656 7.080949 6.969898 5.13285 7.222011 7.575177 9.643407 4.5131497 5.3658133 -5.8381042 -2.7775352 3.171594 -23.43406 -4.9301033 -5.670156 -14.475603 -3.6376908 7.67338 -8.753105 -0.5757025 -3.59122 1.4481044 8.072422 6.216957 -7.5175796 4.96138 -2.9031456 3.4013426 1.025247 9.101037 -2.6185565 0.7281456 -10.203904 -2.276621 -0.29861194 0.03191714 -2.462967 4.2171583 -0.2519223 -1.0150608 -1.1752431 10.356985 4.3687506 1.4972596 4.8052707 -4.4826236 4.7859325 7.686009 -2.5333652 0.6774976 -6.604549 -2.1796494 -3.6849704 -16.797495 8.454666 -7.4826493 4.637185 -0.9251814 3.9613595 1.7326332 9.268675 -0.020199046 -3.3536508 -0.706002 6.946164 10.981518 -8.3743105 10.702746 6.4312015 -2.2191067 -7.7152514 -13.092941 -4.2825675 -3.207499 11.740938 7.365725 -5.611454 -4.194481 1.3242719 8.140891 -2.8058362 -0.13691214 -3.1218238 13.384837 -9.741685 -2.1218827 -13.05815 0.127615 3.0803044 -5.6259584 0.4891556	Bistratamide H is a homodetic cyclic peptide that consists of L-valine as the amino acid residue. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
145815	-0.44760936 1.9440658 -1.831142 -2.4625056 -0.07247254 -4.222394 -0.71510565 2.520441 -1.6184462 1.1401 1.0416591 -5.006309 -0.20475948 -1.9798799 -2.0635283 -2.7649171 -0.36294752 -1.0224235 -4.9181423 1.7492054 -2.4999096 -2.8695636 -1.7044235 -2.8814483 -0.7120158 1.7449733 0.6808088 1.1251812 -1.8716922 -3.6867447 -0.419463 -1.3791573 1.3111305 3.6260586 1.7416363 1.403348 -2.050509 2.341685 1.2555295 3.9313526 -1.933429 0.3262927 -0.8140501 -1.0544019 -5.0135746 0.6452757 -1.3832393 1.7101008 -1.9101982 2.4043295 1.2514328 0.78127027 -0.026585065 1.9988811 1.3738786 0.3078677 0.75598013 -0.75493264 -0.44350982 -1.9901204 -0.23896793 -2.3280678 2.694634 2.6030443 -2.9553154 2.3234615 2.2741776 1.7173975 -0.31284136 1.2803591 1.6943032 2.6159062 -3.5518987 -0.4672397 -1.8020979 -0.9159256 -1.2358767 0.49916208 0.44503692 3.6242468 -2.822216 -2.3432176 -1.8307006 2.6636972 2.2751706 -1.4389125 -0.10917787 2.3086724 1.715859 0.24987032 -1.2651877 0.91329235 -0.71804535 2.0548375 -0.9741228 0.6235547 0.4528663 -1.2249265 -1.6721003 0.4792934 1.9186676 0.79433346 -1.9203634 -1.607166 -0.89667344 -0.9082003 -0.07352456 0.09812281 -0.52897495 1.0963976 -0.95406246 -0.8010753 -2.6888428 0.21727744 0.78274536 -0.83354867 2.4486873 1.5271528 1.3118161 2.8794332 0.69142246 0.1005936 -2.8227515 -0.28508633 -0.16160953 -1.7952026 3.5190523 3.656609 -0.3061653 -0.23845015 4.293909 0.14297175 -1.9861228 2.2520173 2.8385549 -0.5608112 -0.903038 0.9672091 6.1897993 -0.09003234 -0.52697825 -0.6187894 0.6152025 2.537364 4.451587 -4.1219273 -2.2580729 3.1308813 -2.724719 0.8716195 1.2183526 -0.17533237 -2.9088378 0.5509944 0.09651079 0.93643785 4.163574 2.6159298 3.027178 -1.1063603 -3.8619843 0.013894495 -0.5684105 -2.6623697 0.7686463 -3.171965 5.0274305 2.1818075 -1.9027686 0.074367605 -1.0321202 1.9391556 1.4196572 0.2400136 0.115753196 -1.4968798 5.403514 2.948995 -3.2516403 -4.9355917 2.331551 -1.6299424 -3.3878503 0.16628107 3.157898 2.0361 -1.8000114 -0.4889982 2.3664467 2.1255853 4.157634 3.4682915 1.1493304 -2.2126257 -2.3317707 1.1966391 1.5470635 1.9601493 1.1113782 -1.0493727 -3.6679897 -1.1030697 0.5294182 1.6422865 -0.24515176 -1.2550193 1.9107801 1.0261259 2.1470206 1.9735544 0.6654194 1.0899404 -0.15818384 -0.9359556 2.2914157 0.48164806 -2.6514595 -0.5584283 2.9831183 0.23216058 -0.6004708 1.3689624 -2.8449986 2.1679509 -5.520547 0.7318546 -2.4911637 0.120017424 -3.601671 2.4667616 -0.08831295 1.9383078 -3.558701 -1.818861 0.8684399 1.9780043 3.3544848 -0.8956067 -0.062842265 -1.1352384 0.6532837 0.894038 -0.59230983 0.36305678 -0.1625153 -2.6351497 0.0028838217 -0.28902188 -1.3099991 0.74775904 3.449067 0.46660182 -2.1071935 2.062864 -0.63465923 1.8637449 3.0543716 -2.8576488 0.49215457 -0.9773309 0.14557973 -3.4535608 0.1085531 -0.10687557 1.8331133 0.61763984 2.360552 1.2669008 2.6634257 -1.8011377 -2.5912485 0.6312821 2.3612254 1.9289944 2.0361557 0.6046098 -0.7403995 -0.5394363 -0.7098729 -1.3804035 -2.5813353 -0.9460509 0.5950249 -0.69702005 2.6756341 -1.474369 0.5528139 0.3555681 1.7592697 -1.1879992 4.722992 -1.5502715 1.817397 -1.134125 -0.6992894 -3.576651 1.5211322 0.6824884 2.1126783 2.634391	D-glutamine is the D-enantiomer of glutamine. It has a role as a mouse metabolite. It is a D-alpha-amino acid and a glutamine. It is a conjugate base of a D-glutaminium. It is a conjugate acid of a D-glutaminate. It is an enantiomer of a L-glutamine. It is a tautomer of a D-glutamine zwitterion.
72715786	2.1611598 1.3292814 4.138899 -5.948656 -5.5209885 -8.949633 1.0121622 4.852382 -1.680931 5.380651 2.7612505 -2.7649324 0.42682722 -5.0242047 -3.4481802 -5.6414046 1.8501179 -1.4862139 -3.8303185 2.2850993 -9.214894 -6.9767404 -3.9123504 -8.758765 -2.9314666 3.6794758 5.530239 5.6746116 -3.23867 -7.3542194 -5.623684 -6.8651443 1.678211 6.4583817 2.636565 3.5958347 1.6153144 6.8972654 0.07540105 13.29515 -4.5825443 -3.0136368 2.0424552 0.069168225 -6.687546 2.5107977 1.326064 -0.15669802 -4.8068905 2.0937743 7.5569572 1.9398364 5.071475 5.955947 6.2434454 2.7877574 4.558592 -1.3197522 -1.6983298 -0.93170995 3.0069215 -4.4697437 2.1586332 2.153863 -2.178021 2.3593416 4.2861104 0.21931952 3.9278738 -1.8060817 3.3868792 5.1718984 -7.637927 -0.8861713 -6.0039706 -1.5845283 -3.597062 -2.1687093 -0.051892385 2.2155268 -4.271164 -7.17184 -2.1283681 1.3231447 4.2045155 -2.6950078 -1.2254387 9.282101 -0.40637916 2.5386877 -2.200975 3.3518405 -1.4813579 3.7953136 -4.110646 1.8118854 2.3611507 -1.3075818 -2.4584756 0.32216752 3.7459295 0.63812524 -3.2524986 -4.4995327 -5.330281 -1.5727462 -2.6283169 -1.0000693 1.9664562 5.47627 -4.2065873 -1.5528461 -6.1119156 0.12152517 1.6707283 -0.13674709 2.7049198 0.3590077 2.9040577 3.1049926 6.33034 -2.7515836 -3.8952312 -4.089241 -0.5877371 -5.0589066 6.2541184 7.8367205 -0.3016525 3.468203 6.859295 -2.0529737 -6.075491 3.8103113 4.666767 1.818105 1.510786 -1.0517129 13.166023 -0.8498455 -2.4905381 -1.3230004 1.5168265 8.834417 8.222615 -9.478588 -0.46328348 4.859346 -1.483033 1.6693358 0.846194 -1.5612047 -6.3074183 -0.7317867 -0.5103154 0.96685094 6.52435 2.7980707 6.62007 0.29134876 -10.794387 3.3132148 -2.565306 -6.85957 -0.018964376 -8.454436 7.7585864 4.8311186 -6.470301 3.064829 0.39794636 4.3024783 2.3603463 2.927242 1.9710757 -3.6490684 8.730481 7.9990325 -2.9056592 -7.8630066 8.610405 -1.5351604 -4.871108 3.856819 2.701302 -0.025752943 -5.3996825 4.1073155 1.6638578 5.705163 9.042277 8.160895 2.0398817 -0.84150434 -5.383195 3.7953439 5.064826 3.0136955 0.36568856 -2.6908607 -9.050481 -2.8411334 3.9440532 8.048189 -2.9468744 -3.0419872 4.5573316 3.107655 3.915283 5.016046 -0.11761686 -0.21474878 0.056089655 -1.7437527 5.280907 -0.48200905 -9.108705 -3.895543 4.3424697 2.3318763 1.1407062 2.1180363 -5.7718925 4.595996 -10.019997 -2.7291532 0.9003578 3.9593432 -4.731595 0.5366642 1.3721259 3.0611308 -5.9473166 -2.43406 2.8248792 1.6667147 7.297624 -2.6114438 -1.60051 1.1035103 5.656599 0.9869361 -3.345055 -2.290834 4.3800564 -3.9872682 0.5486673 3.0988035 -4.8821497 0.1268456 8.933283 4.6422815 -1.311955 3.98725 -3.6513608 0.2254169 7.1663647 -3.9893506 0.53015965 -2.4857461 3.691851 -4.486288 1.8915249 -1.3209808 0.14245261 2.0047145 1.1301992 -0.25452763 6.2671123 -3.555858 -2.9506729 2.9366863 9.333377 8.520915 6.535685 -0.54379106 0.7667401 -1.2751161 -6.560516 -2.2492743 -6.2674 0.4087338 -4.1407433 -4.009339 5.735906 -2.2650344 1.3949412 -2.2185984 3.8191893 -0.4169628 14.459441 0.98618156 5.7197413 -4.2191067 -2.1262188 -7.182975 -0.42441612 2.7750916 9.817748 2.9873302	Beta-citrylglutamate(4-) is a tetracarboxylic acid anion obtained by deprotonation of the four carboxy groups of beta-citrylglutamic acid; major species at pH 7.3. It is a tetracarboxylic acid anion and a N-acyl-L-alpha-amino acid anion.
131708307	-36.251804 61.56608 -3.7805998 13.46656 17.735216 -262.1102 16.886936 22.428923 110.41753 47.88996 44.493927 -68.902405 -103.84945 69.902435 102.198364 -73.55076 15.858635 -75.43378 -249.15689 141.25224 -127.62207 -135.7149 -82.71159 -66.10678 -73.06192 -0.66866165 11.641789 74.49997 -56.105366 -33.434475 -22.484097 -1.0591676 16.666458 137.83426 129.62067 43.392975 -59.652462 123.11362 3.2469254 -21.780487 -90.109604 50.923565 13.449884 46.32658 -64.01041 -10.960361 36.17097 10.931869 -43.386536 216.84486 64.23452 23.943003 130.29941 64.78423 108.7657 61.94359 -95.60667 100.684875 -57.3408 -45.158287 78.36475 -67.01306 -5.752892 47.88764 -120.44668 13.956378 56.024857 48.794144 33.477806 -41.689445 38.77631 2.2332637 -70.735985 31.146849 -21.352823 -104.38311 -198.98895 152.566 55.70491 100.099785 -48.46052 -92.99744 -46.914818 60.549164 43.886833 -46.67573 -9.364825 55.324253 94.44871 -21.201797 -6.0178175 -20.635157 -59.174095 61.302074 -18.020618 -42.16939 147.05185 -35.331093 -8.36624 -2.5840287 8.194866 3.6764493 -160.59541 25.45424 88.794655 33.276886 -54.83172 -42.831932 26.984047 41.290558 -167.75653 60.420204 51.5831 -34.50991 116.35135 -59.628963 -17.479313 74.116776 68.892044 146.36037 123.66018 34.438866 -127.98202 -116.73388 110.89769 -162.99837 197.83618 39.03181 -108.09177 82.73368 20.793835 4.128134 -85.26266 175.65414 177.74252 32.26961 102.41582 -61.845516 125.65076 127.30809 -101.23975 -22.420069 25.073242 20.425972 250.87604 -61.045826 -100.56033 158.52106 -82.99411 -0.66829544 114.12097 -23.75652 -0.77700394 -22.564182 1.6356909 75.34951 171.93471 51.337334 167.3887 -21.003382 -156.09685 8.29714 -116.66698 55.643948 48.380234 -45.645016 262.69263 55.628098 -144.9124 -39.813946 123.000244 106.15953 100.954094 -14.5302 -35.207935 32.019413 163.64749 155.5154 -33.926044 -27.878132 -91.21539 101.062454 -112.15655 10.717417 32.95226 25.683823 22.64469 -58.062378 61.388622 -0.16166866 90.55112 83.20534 81.14713 96.49515 3.5940347 7.0826206 84.636986 14.262724 -3.0091999 -2.8153439 -44.725925 -94.876915 113.45547 167.76518 63.174644 36.495777 -17.194328 29.053793 16.87983 123.08378 -30.565796 -28.011457 -83.93601 -25.290026 1.0045605 74.0551 -12.3051815 -47.824326 1.6580074 -63.35716 -72.43436 -18.973715 -63.07823 93.04892 -28.92479 -132.88823 -78.93925 85.863434 62.081345 66.60303 1.4088393 99.13801 26.800655 32.490223 -17.275665 20.057922 127.19487 -1.3194066 -172.31154 -68.31131 -23.078337 -27.58526 -17.316545 1.4462961 29.85922 18.79579 85.987206 -105.86806 -53.591846 -43.922924 23.102776 57.315693 -35.222637 54.668045 -1.5407472 67.2225 15.975326 -147.49763 -38.52711 33.6158 -41.43217 -64.878624 54.66402 7.8167877 4.4785347 -94.63357 53.21241 74.05088 70.262665 22.883245 15.617661 -18.7652 10.97965 77.34455 179.06935 93.49449 -12.588539 -82.823395 104.50961 21.646065 -42.538795 -40.55314 13.733837 64.82252 160.39694 -131.24744 3.260611 -41.29745 160.8643 41.1716 122.245674 -118.01241 186.86526 -36.45238 13.6405115 -134.89595 -43.680122 -52.508106 130.23961 40.734634	HP_dp20_0001 is a heparin icosasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl,2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose units joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S. It is a heparin icosasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.
49791964	0.5259176 4.686453 2.1209085 -2.403839 2.0929706 -6.048524 -3.4505415 3.6728818 -0.1340594 1.9969709 4.980598 -3.4089043 0.9218126 2.4775083 1.0594283 -1.9228718 -2.2929935 1.9651403 -6.090659 2.7809253 -6.653694 -2.5674908 -4.6439304 -2.811676 -3.2775867 2.3580434 -0.9102708 2.6574173 -2.9640815 -2.9330099 -0.8525146 -2.3641071 0.48586887 1.3060411 3.1119456 1.6588804 1.8484696 3.139857 0.52574927 0.49078703 -3.1407342 -2.8521588 -1.7672179 -2.1335866 -3.5436344 1.2212712 3.6498868 -0.5369097 -1.7976409 0.33927262 5.829007 -0.7680733 4.064625 1.9577323 2.92556 -3.1754084 0.61287236 -2.1620307 -5.111129 -2.1525064 -0.4387657 -2.7132018 2.5396392 2.8986466 -0.3010378 1.3972224 0.46421248 -1.2019563 2.1953437 -0.7815675 -0.9773257 3.4020972 -3.242588 -1.2170465 -1.9616494 2.0420244 -4.891352 0.34989166 1.336073 3.961506 0.38581616 -1.1795657 0.7413131 0.79810387 -1.0031275 -0.19748138 7.2591624 2.7424803 3.1201982 0.72547543 -2.3229477 -0.036758438 0.06930514 -2.1864233 -3.2044442 1.794131 2.3107054 0.99973977 -0.88455206 -0.66737396 1.7986689 2.6016667 -2.8310435 -2.6263413 -1.2267351 -2.9882603 2.015076 -2.4293056 1.5036957 3.221955 -2.2741401 -4.624461 -1.7319558 0.4370335 5.3700743 0.09749898 1.5940837 -0.5413547 4.811093 1.8005342 5.1772513 -0.6884598 -8.312065 0.6228152 3.4228024 -5.0464664 5.7697635 5.4881587 2.8334734 2.229013 4.662344 0.53279006 -4.4127684 2.319846 5.4766607 1.5731368 3.1338165 -3.2835834 6.638905 3.018095 0.2705422 -0.7556299 1.5485855 5.025247 6.235523 -6.4617753 2.3345788 4.9052653 -5.274191 1.6353816 3.725782 2.904453 -8.262933 -2.9685426 0.37611967 0.75461257 4.678243 3.7017567 3.590331 -2.1431217 -1.7214597 3.2444172 -4.2677646 -3.6416936 2.8165913 -6.461252 4.4476485 0.6408851 -4.0507483 1.0919421 -0.05663109 2.3869867 3.2763133 -3.253531 0.2765749 -2.9631355 5.4093447 1.8508906 1.9270014 -4.223161 1.8007911 0.6008847 -1.5629346 -1.9449167 4.1793947 -1.896186 -1.3060638 1.4606059 1.453153 1.694607 6.761125 6.3794565 -0.7415843 -1.6171718 -4.7859807 0.106148496 0.28711295 -0.7505362 -1.7492801 -2.080389 -1.8813018 -4.130498 3.7818823 2.648867 0.40842384 3.0447462 1.0257373 1.5266205 4.8869066 5.3728604 0.35918602 1.4725659 0.37659752 1.5481654 0.15201062 0.9581214 -1.2793156 3.4912758 3.5061817 -0.11573039 -0.5116421 -3.5979671 -2.6509683 0.2875116 -4.996892 -2.7810965 0.41727385 -2.7380414 -1.1568621 -0.41634974 -2.874018 4.6659284 -0.5873806 -1.6697026 2.5597937 -0.41865122 3.4670238 -0.8390913 1.4405575 1.3393118 2.8069458 -1.2279601 -1.4888189 -2.9165568 4.5617547 -1.2581804 -0.12320401 1.6618036 -0.7382904 1.8369151 2.408658 1.6039692 1.506316 0.6665279 -1.8774018 1.6229705 2.0399833 -7.4027467 0.48849124 -0.81176984 0.42123199 -0.45737097 0.35784334 -0.30579597 0.9800214 -0.8943704 0.21138266 -0.17481959 3.525494 -0.40544713 -0.68458897 2.3067718 2.467637 0.69762117 7.373742 -0.75246096 3.045559 -2.9383984 -1.6302066 -0.52781475 2.3729427 -3.871815 -5.2699924 1.5266622 5.0986724 -3.7229183 0.59991294 -1.0171415 1.3700026 -1.842258 5.9470477 1.9884462 1.5712193 -3.5418887 0.7042385 -1.4361101 -2.3569436 1.7468774 2.6987963 2.2352984	L-histidinol phosphate(1-) is conjugate base of L-histidinol phosphate having an anionic phosphate and a catoinic amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-histidinol phosphate.
101412	-0.8524152 3.120657 -2.6562908 -0.8378062 1.4192942 -4.3575907 -4.417918 2.2373827 -0.8245383 1.1507797 1.3952554 -4.2855644 -0.6092499 3.299068 0.96804374 -0.9238109 1.934402 -0.5800988 -5.7234993 2.9541943 -2.957397 -2.894373 -0.251134 -4.147141 0.6131665 -0.31808004 -0.03214939 1.8000629 -0.56258434 -2.600509 -0.31112415 -0.49781045 2.022814 3.4949956 -0.0788506 3.0714161 2.1675851 1.7837856 0.24467462 0.012265535 -2.547195 2.023195 1.1525631 -2.6672912 -2.213867 -0.69232035 2.6597831 -1.7706198 -0.44039232 1.7435218 3.0752153 0.74396706 1.3105642 2.0283878 -1.7476012 -0.22867724 -0.9633557 -3.4796045 -1.5430585 -1.4209263 0.299677 -0.54158074 -0.029681332 0.39871144 -1.8183522 1.2090745 1.099844 1.3900568 -1.1508181 2.4853914 1.2719721 1.2988575 -1.2414032 -0.75196886 -1.8219599 -1.1289276 -1.7930852 2.7966247 5.071158 3.7141511 1.7315826 -2.9799314 -0.13433473 0.38331252 0.31361136 -1.6269251 -0.75327045 0.6736265 3.9150665 -1.0405222 -2.306865 -3.6987767 0.16052113 0.41999045 0.24567163 0.4412552 1.5228783 -1.698682 -4.2146106 0.38048452 -0.55952686 -2.4356499 -2.7668338 -1.0289868 1.4573992 1.1167265 0.26329404 -0.96030045 0.54646325 0.46066576 -1.7613219 -1.0748475 -1.3302537 -1.4490106 3.1273773 -1.9614353 1.7602037 1.6364981 0.76167154 3.416031 1.8887935 -2.2537382 -3.6095686 -1.0365978 2.4426708 -1.53909 3.902021 3.0844643 -0.7586136 0.58878493 3.71034 0.9059392 -4.579127 1.4608985 4.499358 1.9463699 -1.0171351 -1.9025203 2.01182 2.8983142 -0.2069342 -0.47271138 -0.2674038 1.5694222 4.9344134 -4.564999 -1.8503947 1.6376406 -3.2877197 1.2978933 3.7617288 -2.9171093 -4.74595 0.7196655 -0.9457466 0.17425567 4.434009 0.72697955 0.44260597 -3.4862576 -0.77411216 -1.7284648 -1.3671879 -0.83886003 2.6204615 -3.229948 6.141031 1.0625567 -1.8194671 -1.2885505 -0.32244423 -1.6211945 5.3983197 -0.79713106 3.0601041 -1.14538 3.3683364 0.5429794 -1.4404464 0.40937674 4.548324 -0.9357312 -2.9321837 -2.1251416 3.680501 0.44190454 -4.107189 0.33534437 1.0101851 1.11981 5.192145 -0.8937581 -0.32999337 -1.008286 -3.2615697 -1.4371693 1.3364967 -0.36815363 -0.67599815 -0.76034033 -0.38696632 -3.322668 -0.06091158 1.4400034 -0.5322665 0.82612574 0.9496748 -2.107536 4.202347 2.113556 -1.3445034 4.6989255 1.186272 1.6064427 4.54734 0.7669596 -2.062032 1.2087309 -0.7583743 -2.4312584 0.9889269 -3.793322 -5.2436695 -0.38219106 -4.3534966 -0.29453695 1.7574792 -0.5815222 1.0337495 -1.905308 1.7412691 6.6509194 -0.20224495 -1.6852924 -0.87719977 1.4021342 -0.08527532 0.9531813 1.1328926 -0.6751704 0.5838409 -2.1597528 -2.27278 3.1243384 -0.48564667 -3.1420503 3.0533035 0.97180796 -2.4075255 0.6184233 2.6831598 2.8631775 2.0645545 -0.04304619 -2.6939008 0.4723649 2.3168929 -3.3381047 1.5437914 -4.0535316 -0.90426195 -1.730379 -2.1106598 2.2704675 -3.526743 -1.3791802 0.5905465 0.6299239 0.113590725 1.4736092 1.7538416 0.9560519 1.6959167 4.151512 5.4695053 -2.5034456 1.4371364 1.812997 -0.46576 -0.41058713 -3.1509244 -2.213866 -0.55818486 2.857464 1.4825377 -2.044579 1.7708795 -0.9853603 0.71723723 -1.2210535 2.2856197 -0.38055563 3.603187 -1.4299212 0.7610898 -3.9263358 1.484334 0.71711254 0.70792085 2.9112496	5-fluoroanthranilic acid is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 5 on the phenyl ring is replaced by fluorine. It has a role as an antimetabolite. It is an aminobenzoic acid and an organofluorine compound. It derives from an anthranilic acid.
6437063	5.564808 5.114889 -1.0549409 -5.6024294 -6.8499126 -4.7566347 -6.7462926 0.51802117 -3.9737306 6.4036293 13.544021 -6.9499316 6.4243393 8.557972 4.0605884 -5.485061 9.033209 -0.85887784 -10.408606 3.559005 -0.18672371 -7.6040874 -3.1863763 -6.7269 -6.88883 0.4377858 5.878278 15.58498 -3.2238383 -8.52758 -1.3128197 1.1321146 -0.8592368 5.1668725 11.06592 5.251618 2.5818145 1.545541 1.4565542 1.5077448 1.4474193 1.5796838 3.9392948 -5.9021206 -1.0543102 2.6247199 0.15544833 -2.8728933 -0.30311492 -1.1435261 7.199739 -1.0009376 -0.21714623 4.2084475 -0.42156422 2.7809985 -2.5717292 2.3037267 0.7210286 -2.3856869 4.031019 -0.68057233 -2.7668104 7.386624 -3.7909877 2.3448455 2.8779364 4.310462 3.2645478 -6.0221004 5.692912 1.0151356 -10.107387 -2.843599 -1.8555332 -3.34681 -7.5279136 8.183102 6.9924397 6.6388674 -3.4333377 -2.4921474 -0.74683106 8.733411 1.2775991 -2.728668 -6.356278 -5.2484827 7.8258243 -3.858523 0.13767996 -0.80699563 3.628158 3.0211744 -1.7093112 2.8617773 1.2694554 -0.4155518 -4.6780577 0.10314587 4.021513 -9.000265 -5.418568 -1.6328928 -0.1403391 4.38262 -2.7408805 -4.0730433 1.6931708 2.9981823 -3.1617227 2.6088197 -8.666772 -7.7387023 2.738549 -4.516109 -2.8204954 4.642757 3.7881496 10.001269 5.505312 -0.99567825 5.563406 -1.2541877 6.2116437 -11.137308 8.610316 3.8893557 -2.8179166 6.1640835 1.7192607 -1.6461617 -10.29316 2.4540904 7.229438 0.57595325 0.6293867 -0.5245514 12.3251295 9.935302 -1.9468961 0.20692511 -0.54422206 5.256054 4.580434 -14.445642 -7.425377 4.7852964 -2.9335842 -3.582169 -5.3576355 -2.1174486 -10.156219 4.063061 5.155155 -4.8392553 -0.65953743 5.3051715 7.944013 -6.528906 -5.6719995 6.205247 -0.12604265 -4.5134606 1.2697248 1.2479842 3.9205768 9.108659 -5.0225725 -1.6554365 -0.05814883 9.40147 -0.44037026 4.151672 -4.166329 -0.5195292 5.1528554 4.962823 -1.6740333 0.63639224 1.7057447 -1.7392523 -9.5685005 -1.7475436 0.9421233 -0.656522 -9.926636 3.0530932 -2.0541923 -0.22615232 5.851748 6.1920347 5.265357 -4.011002 5.057744 3.4563775 10.027466 -4.5803986 4.094444 2.642908 2.6691473 1.5538609 1.2738582 4.6571593 -2.4247234 -0.6097121 4.7983894 -5.3168077 5.7045693 -1.5451547 -0.7195146 4.746383 4.022812 -2.7392943 6.8950953 -2.6429436 1.5644252 -3.7606502 1.5604103 2.0478032 2.8584743 2.853518 -7.4577093 1.5509427 -4.7547565 2.2900093 1.0998632 1.537808 1.1554633 2.9916081 1.0209256 4.989269 1.0387425 -5.717307 0.6542597 -3.0499141 -1.4752464 -4.7999067 -4.540736 -8.353149 -3.237426 0.088503264 -3.3104649 -1.5985708 -2.8305802 1.9068049 -1.2967117 3.144402 -4.402864 1.436203 2.7729852 2.8694503 -0.2340928 0.59408563 -0.68911564 -1.3191593 6.387399 -0.82907784 -0.03396701 -4.830383 -2.3382595 -4.757792 -6.809806 -0.061967187 -5.673051 4.3037367 6.627584 1.5846286 3.3253691 -2.2304096 -1.4520706 -2.5574994 2.102189 7.433663 -2.6992252 1.9447958 -0.0024201423 6.401916 0.7289648 -2.826199 -11.978314 6.146733 -2.4000745 0.99679923 0.7061202 -0.15826546 -2.4134724 1.6552693 5.7581863 5.539016 4.0338106 1.3658526 4.0504537 1.3041518 -3.1888347 -6.5141463 0.84525084 1.7664368 2.8132904 4.4538817	All-trans-4-oxoretinoic acid is a retinoid that consists of all-trans-retinoic acid bearing an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a human xenobiotic metabolite. It is a retinoid and an enone. It derives from an all-trans-retinoic acid.
71464565	2.1677482 12.46973 2.8539038 -5.070725 1.5138988 -18.788042 -5.1311564 7.555368 6.494414 4.9439154 8.371992 -12.240022 -3.3789654 7.433783 3.5217214 -4.3708835 0.70791006 -2.7292817 -20.341177 7.7289057 -12.262089 -9.896147 -13.1352215 -6.1201124 -10.470756 1.63276 -0.35566822 7.498978 -0.88112956 -10.253791 2.4888926 -1.1859746 2.0810928 6.6258907 13.142396 2.1801717 0.117964655 8.316249 3.5873764 1.2234733 -8.3832245 1.7344975 -3.5841627 -2.8729162 -8.180509 -0.3123117 3.7792637 1.4788738 -1.3418692 7.2192054 12.777671 -1.8175141 5.673071 6.6617274 10.64784 -2.352792 1.5761304 -1.0802145 -6.2091384 -5.4253383 1.2670108 -5.802519 4.9160633 4.1884136 -6.6324015 1.7938768 4.9105244 2.844128 1.3937743 1.242074 0.61178553 4.3303 -11.158774 0.45848155 -3.4181588 0.99627274 -12.040006 6.450231 2.3051815 6.7904696 -5.136419 -7.034577 -0.9231407 6.124631 1.3282995 -1.6598986 7.6506805 5.5023193 7.6199512 -5.7021914 -3.3550029 -3.625761 0.7135757 0.888926 -4.6765194 1.1060358 6.9212494 -0.4601363 -1.8892468 -0.90639794 4.395295 0.690137 -9.882889 -1.251332 3.3789568 -3.7008343 1.9474505 -2.0425344 1.7178116 9.805601 -7.789764 -2.9354517 -4.5782313 -1.7830031 12.665663 -2.5380428 0.11840063 2.610563 11.875116 7.045914 11.002144 -2.7162995 -16.307573 -0.8745091 9.12755 -12.736542 20.616747 10.302741 -2.7055113 8.389364 5.995949 3.0991735 -11.944625 12.021769 18.436977 2.3768542 3.8162634 -2.5692894 15.792269 9.385122 0.9258797 -4.4405875 3.042923 8.881969 16.38091 -9.73712 -3.143669 14.698741 -12.391257 0.26849726 9.134326 1.1074516 -16.42501 0.2125346 -1.3302567 2.1312442 13.008536 9.178096 12.089805 -6.4546633 -8.372078 0.011259899 -12.055902 -6.3896837 3.9074056 -11.202821 22.730846 6.3234773 -6.881507 -0.5725517 2.4563456 3.399273 9.506112 -4.824766 1.4073349 -3.1632886 9.451862 5.033016 1.9897013 -2.7385664 -0.16445935 0.19819833 -3.4305096 -2.262061 8.393552 -2.24314 -2.1213145 -1.3779321 1.0145957 -1.4742154 13.212688 4.194767 0.99549073 -2.4515269 -4.972228 1.7452677 0.020324811 -3.0774078 -1.1567127 -2.349361 -1.6460295 -4.5211573 6.331811 11.205157 2.8715358 2.2426186 3.754354 -3.2776253 8.055865 8.860953 2.963704 1.1711991 -1.2912751 7.3286285 -0.52167594 9.969225 -0.98801166 4.766991 4.26394 -1.7363142 -0.2374531 -12.225924 -5.8709173 3.0590146 -9.119114 -7.4167757 -1.6994317 -3.4443305 0.59471524 -2.074012 -0.68892586 7.665682 -3.0234766 -1.5530816 1.3531651 1.8461677 9.599902 -1.4454981 -2.7218158 -2.2087045 2.9182155 -4.6854477 -4.4053364 -2.4412894 7.2598352 -1.9281555 0.65606505 -3.79273 -3.1486146 -2.5125747 7.511093 5.759309 3.2018085 1.5577669 -0.08807576 7.5781093 0.4158842 -12.681799 -2.456855 -2.2559175 -2.6359272 -4.707621 0.18893538 3.3774946 1.1029502 -1.4310002 1.3000345 4.4398646 3.7873912 -1.3720908 0.95826024 4.338458 6.4601107 0.27263385 16.187422 1.6928196 4.2988634 -6.0132236 -1.8281964 2.8868647 1.6046174 -4.9196715 -2.6245108 1.1952598 7.1299453 -7.6079435 -0.87026745 -5.5110807 3.8744612 -4.9884915 9.982146 -0.7012929 10.0155525 -7.185484 0.7531656 -9.767011 -4.570079 1.7049992 2.1777296 3.2623482	L-threonylcarbamoyladenylate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosohate and carboxy groups of L-threonylcarbamoyladenylate. It is an organophosphate oxoanion and an alpha-amino-acid anion.
24778972	7.0091596 11.708038 4.790813 -12.288285 5.98641 -11.001661 -6.505752 9.850968 -10.323979 8.598246 16.820118 -14.273066 4.9809537 -0.30205742 -1.1229101 -9.444504 -0.5241512 11.454141 -22.60996 0.9528246 -8.57892 -8.177553 -0.13198945 -20.873487 -9.514398 13.561346 -0.35898602 20.264044 -11.901283 -13.812113 0.5446836 -10.863478 -4.717475 10.196476 17.801058 12.718583 -7.0378494 28.149687 -2.5587244 12.272906 -4.8175316 -15.563719 -4.3273025 -7.4790306 -21.243317 2.423623 -0.14847225 4.102475 -2.0295017 8.268717 17.550598 5.476924 13.97909 8.4273615 11.877937 -15.198575 1.6146332 -2.770502 -2.4321847 -8.631037 -1.6710955 -20.763458 3.2028463 24.129068 9.235299 3.4472096 1.4104201 -4.161235 10.957921 -7.885068 0.5959363 -0.93432987 -11.427422 11.352616 -2.8048337 4.182127 -8.611429 12.940429 4.716536 6.4398994 -11.405617 -2.0439565 0.4561594 13.611148 2.9150672 -0.5973956 8.178029 7.3472404 24.681034 -12.216114 2.2918425 10.545668 14.220516 -3.9751992 -3.327119 -0.22863802 7.809297 -0.9016227 11.891508 12.97857 11.38245 8.513805 -8.573315 -1.4353325 -20.966482 8.479276 3.2847617 -3.2763472 9.044239 20.829828 -11.6147585 6.412064 -20.069736 -4.079583 5.2976074 6.356247 -6.603897 8.011964 12.209711 16.361986 25.78871 3.8164375 -11.229777 -0.056447323 10.459916 -37.584183 19.909254 26.065525 1.2708842 18.315443 21.834799 -14.488077 -9.895276 9.222473 15.832984 -2.5213695 9.747688 5.1898885 27.587582 3.7230015 -12.127905 2.5021758 0.6662339 8.613452 23.978926 -30.34048 -6.179181 24.019957 -17.95241 1.8569361 6.701173 0.41988182 -19.21469 4.0669518 -9.794147 8.891901 9.136533 22.343973 31.754166 -3.8384614 -20.579674 8.710174 -12.364505 -14.522533 17.734411 -0.51233363 10.952186 20.690083 -11.059224 15.308374 12.185209 20.316685 -1.4770461 4.4063363 -4.1091003 -1.0467517 31.286306 9.296295 -19.88224 -22.418297 2.540109 4.644967 -10.386556 -2.5538294 14.413378 8.141256 -7.052697 2.6588743 8.447598 15.248238 7.3914757 28.082592 -2.6843064 -3.0484579 0.109960526 2.3718128 4.6767254 12.962974 8.0715065 4.3636756 -13.884421 -2.012116 6.7231946 5.8980412 7.2716885 -10.092602 1.779459 -1.5475736 3.3370073 3.5592942 -10.2428255 -1.6853367 8.806444 -17.240013 -1.2393181 -0.8942794 -8.758257 -2.3882785 20.649323 -6.1168823 -7.3556595 13.674829 -12.085845 8.046838 -34.43024 2.3854322 -12.218325 -0.48728913 -9.366461 11.725786 6.29846 7.175246 -9.216294 -12.532094 5.084074 1.8679932 24.351282 -2.326765 -12.192222 -1.7900116 -1.8928915 -2.9273608 7.1207824 -7.239458 6.6648374 6.045921 2.3967535 -2.2407048 -5.7419963 16.432161 10.765466 1.898705 -0.19914164 1.6719117 4.253711 -5.151 12.548029 -13.962046 -13.227905 -9.751902 7.1313567 -11.182134 -2.0195937 -10.907161 15.396646 0.046370223 2.9726598 -11.525167 15.038633 -7.0425334 -10.811075 -5.026954 6.353226 4.0145426 4.794533 24.382286 -6.299989 -9.878004 14.272229 -8.444203 -7.4471383 -1.4820975 -9.323273 -2.311812 16.588589 9.108542 6.116126 -6.9292717 11.376463 9.310527 17.343481 6.524197 12.620493 -3.69214 11.361543 -13.088466 4.4203753 4.0069017 7.3654804 10.708428	1-[(9Z,12Z)-octadecadienoyl]-2-hexadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and linoleoyl respectively. It derives from a linoleic acid and a hexadecanoic acid.
86289705	1.4105386 3.731199 0.8107398 -6.971099 0.5514085 -9.283312 -1.2096323 5.468165 -0.8062586 3.507845 3.0303223 -9.061767 -2.8521166 1.2153317 -0.8033783 -2.227501 0.5559718 1.6425169 -15.965352 3.3267422 -7.7827177 -8.980605 -3.2892637 -12.845645 -5.1755915 7.670742 0.62933797 11.1777935 -4.0313334 -5.850954 2.1022391 -4.5691543 0.42833328 8.375557 12.00804 5.249281 -6.670769 15.079993 -3.5303652 6.047177 -6.4102635 -6.1014504 -0.25582692 -1.8537695 -9.622213 -1.6029254 -2.0376415 3.7127905 0.20514911 11.646825 7.7279625 0.60801804 7.7734118 4.2497272 8.103349 -5.5142894 0.9089136 2.2458456 -0.050363474 -2.7243614 -1.190337 -11.296545 1.6238748 14.271727 2.3382814 -0.55166423 0.99168533 1.7645471 3.1314309 -5.504128 -0.4736639 1.3663976 -8.234862 7.0563545 -1.5258267 -2.4528072 -6.1459546 8.95888 1.5030501 3.7795186 -10.736373 -3.8520238 -0.8539496 7.261783 4.1302695 -3.2827857 4.5379605 2.8156774 13.227384 -6.436137 0.554816 5.3181677 4.911588 -0.10014066 -0.54991466 -1.3760188 2.1306355 -0.2233185 4.4487534 4.5149655 7.325663 2.594876 -7.6326146 -1.8865561 -3.7273102 6.610127 -1.2584041 0.6809711 2.0516293 9.709768 -6.8716908 5.390631 -5.145482 -1.269296 5.496837 -4.879611 -1.1034963 5.2711387 7.672227 10.144845 11.417402 4.6199255 -9.61339 -1.4897176 3.8664052 -18.570673 11.196098 11.073818 -4.7299795 5.6331434 9.822064 -5.354115 -8.844902 7.8545046 11.67953 -1.0767955 5.7364345 3.159308 16.15395 3.6311173 -8.680203 1.0537248 0.14339092 5.8482985 14.725301 -14.623331 -8.109386 14.596756 -11.207466 1.9655963 5.3972025 0.87740564 -9.615286 3.8846183 -4.8168774 4.6696854 11.211878 11.9687605 17.36346 -2.8957167 -14.6607685 1.8271804 -7.795696 -6.8539777 5.2365 -0.04401955 13.3263445 12.047171 -7.043707 5.3740687 5.3354692 10.641337 0.32193297 0.71871763 -3.1408021 -1.9343803 15.5804615 8.2002 -12.391759 -11.658376 -0.32942832 0.94046706 -7.6022124 2.1475146 7.5436707 3.7660043 -2.1792903 -2.0993857 5.1864233 8.656219 5.6283016 13.052866 -1.7033187 -0.97603357 -0.4638751 3.227821 1.422013 6.924778 6.293138 2.6354902 -6.1378403 0.47559485 5.3021913 7.947941 3.1391413 -7.079196 0.5214206 -0.32468593 -0.09317621 2.4607732 -1.5676359 -1.9394217 0.056917764 -9.447407 -0.7321774 1.459876 -6.1996098 -1.8598026 7.862296 -4.5433207 -3.7277243 4.113486 -5.2040577 6.8685555 -16.900833 -0.7633247 -7.9314184 2.151301 -5.094192 7.886464 0.9566294 2.1144867 -4.808383 -3.0384965 -0.3924968 0.7958065 13.457258 0.9882148 -7.0217338 -1.3500484 -3.1545756 -2.8717012 1.5166792 -1.261957 5.4966598 3.3313227 2.3257523 -3.7296288 -5.027946 2.9161553 7.5602846 -0.36634147 -3.6318803 3.8189614 2.7100968 0.18595299 6.3748465 -10.589698 -7.165526 -1.3478844 -2.323802 -5.944905 -0.5134086 -2.9060516 4.9029093 -0.6518636 3.1928437 -6.311452 8.883404 -2.961818 -5.154489 -3.557519 2.141915 1.6050571 5.606474 12.355757 -3.8379893 -6.217668 5.5446744 -3.0997946 -5.5773067 -2.7529936 -0.54697084 -1.7562953 8.391055 -0.6930136 -2.20457 -2.0333831 9.564254 5.138091 7.6886554 -1.4147507 11.197881 -2.1871467 1.9004108 -13.108043 4.2031016 -2.000104 5.7519765 6.344457	Ascr#34 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (18R)-18-hydroxynonadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (18R)-18-hydroxynonadecanoic acid. It is a conjugate acid of an ascr#34(1-).
54687403	0.7302838 7.616667 -5.4550033 -5.8143525 -0.720388 -4.16438 -6.0987525 3.951346 -3.460533 1.3717718 5.805132 -8.219769 1.0871215 10.848299 2.3025787 -3.3247607 3.524615 1.0548317 -10.960689 4.685819 -4.6908145 -3.9373646 -1.1044978 -5.8843336 -1.2645754 -2.3572624 0.6600032 8.050283 -3.3870995 -5.5391564 0.2176141 -0.6626949 1.7910098 5.802044 2.0824842 6.2918954 2.047332 0.96935374 -2.465002 1.0771594 -0.96793234 1.9592179 0.3310654 -3.8757937 -4.0358887 -0.64654773 9.119665 -4.8319645 1.4240406 2.5350144 6.708871 1.5929121 4.005973 5.360458 -2.3408172 -0.8933474 -0.7870348 -5.6314135 -4.783708 -3.2877176 -0.9956355 -3.906484 2.2042084 4.636615 -4.491964 1.7191452 1.0453122 2.8796625 -2.841088 2.8574398 2.1072772 2.5733624 -6.7905135 -2.3193083 -4.8753176 -2.0049894 -6.1772857 6.0046835 8.290046 9.722666 -0.58872247 -4.132499 0.6639074 3.8337069 -2.0540314 -0.48992217 1.4108219 -0.16587874 10.254186 -4.0378923 -5.68402 -5.3132997 -1.2814674 2.3024786 -0.46753848 5.4304686 0.65797395 1.2464513 -5.1309724 2.7404017 -0.5021431 -7.1047883 -7.147016 -2.3706691 2.9194384 -1.0751127 -1.0031152 -2.2856567 -0.81654084 2.1774771 -3.8299835 -5.310596 -7.193645 -2.448858 4.9180355 -3.976896 4.1393743 2.832436 -0.18947567 8.558563 4.1168585 -3.0584888 -5.6586375 0.58885515 7.2064505 -6.8458505 9.918351 6.4406557 -0.22473225 3.2038794 8.630906 -0.33458346 -11.286513 3.575954 8.764664 0.5388527 -1.8536571 -3.7729373 4.6392174 6.9255886 -4.0914655 -2.51066 -3.2181978 4.751335 9.67934 -8.279159 -3.5734723 4.7135477 -8.568217 -0.048868798 8.180126 -3.9014318 -13.2952 3.7197745 -1.4892422 -3.5758102 4.1807537 2.2428684 1.1195666 -9.034092 -1.808891 -0.44659665 -8.445493 -4.930523 4.1029387 -6.6630797 11.815526 4.965044 -1.218746 -4.216932 -1.8153946 -0.6899006 7.818336 -0.9076169 1.5946931 -3.80816 4.845484 2.8612478 -5.971804 -1.6602899 7.769083 -1.3549068 -3.134853 -0.449464 4.8786554 -0.6138308 -5.3099766 6.0988135 -1.9666079 1.2869731 9.847141 -0.024498656 0.11004188 -3.63335 -4.4458685 -3.7036834 0.43726668 -1.5090549 -0.7119753 -1.6785606 2.7086623 -9.036444 1.304858 3.8763819 -1.1664582 2.1827846 1.9222016 -2.797661 8.166176 1.9623749 1.436328 5.9513154 1.8798515 5.051452 4.0947194 3.080971 -1.8266723 4.391531 -2.6335576 -2.003956 1.6613202 -9.117538 -6.454718 -2.995863 -9.0046215 0.68715286 6.9987345 -4.634989 -0.42974925 -3.21537 1.9753597 7.4979515 0.29938796 -2.9923332 -0.6705309 0.10041782 -1.7012669 0.5249912 2.8270586 -1.2372675 1.0368454 -6.042035 -3.924072 -1.4143208 2.4853911 -0.2821359 4.1896935 1.688514 -3.2469685 2.95042 3.9218285 5.632388 4.966313 -0.110614 -6.1493506 -1.1324178 4.0764623 -2.4188986 1.8256776 -6.1148033 0.9945866 -4.2044477 -6.84285 4.922711 -4.0285907 1.9658251 -1.2856277 2.8166738 1.0151396 4.273817 3.1141577 -1.6895559 1.7386315 8.120447 9.97545 -4.9876633 5.110786 5.158761 -0.82228446 -0.7863827 -7.8057137 -4.3857923 -3.9607337 6.7692194 5.186916 -2.1922708 3.2528443 0.13785002 2.9768922 -1.5032018 3.7139244 0.20475948 7.807307 -6.000961 0.28883123 -7.551649 0.08251832 3.4896896 0.45457426 1.5241247	4-hydroxy-1-isobutyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoquinoline-3-carboxamide is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-isobutyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-4-methyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone.
7956	-2.2970705 2.5283656 -2.5378768 1.1510042 -1.088542 -2.1714702 0.9073127 2.90271 2.9506032 -2.6574502 -0.19315931 -2.6597462 1.2618257 6.398056 -1.0048566 -1.1607127 0.6358885 1.818841 -6.1043463 2.2099762 -2.961327 -2.4247332 -0.29549628 -1.6277189 -1.947341 -2.1004481 0.1702092 1.4856384 -0.3198183 -1.5046711 -0.85899323 -1.7410033 3.6049802 3.4741058 3.077911 3.9960124 0.45395285 -0.0595067 -0.6244192 -0.2341961 3.1542735 0.14592487 -1.7859831 -3.024973 -1.4349021 0.48805314 1.7627528 1.1942294 1.1620643 -0.5018055 2.329504 -0.9133319 -0.5413942 2.6709018 -1.338008 -3.1161184 0.936319 -4.100906 -2.395544 0.16911831 -2.164569 3.005257 0.71703416 0.6763445 -2.3781362 1.6924433 -0.3917092 4.6817827 -0.045245253 -0.31124377 1.3103744 0.89669234 -1.2092769 -2.1119351 -0.8668204 -1.8029455 -1.5203615 2.564618 3.1580179 3.930181 -0.38959306 -3.9842973 2.2909994 1.969222 -2.161383 -0.27904913 1.8893875 1.3441591 1.0862501 -2.6636438 -2.0400476 0.0028361417 0.82661974 1.261577 -1.4905485 2.7023332 -0.09807876 -1.0068483 -1.4228638 0.19917321 -2.0019565 -0.7393272 -4.15511 -1.2568904 3.5560381 -1.4657834 2.28303 0.05741775 -1.5684172 1.1348705 -1.9524062 -3.0447154 -1.0606631 -1.1198183 3.3595254 -0.87647486 2.2551286 -1.2735674 1.4032007 3.079783 1.6176195 -0.40848014 -6.672371 -3.2801886 2.8832452 -1.3876 4.8687477 0.67304647 1.306103 3.00527 3.874247 -0.51401436 -4.708473 1.4615818 6.544741 0.3672303 2.372145 -0.33467406 3.2886872 5.787032 1.0862155 -3.556271 0.8415991 4.857302 4.519272 1.4006602 -0.15884878 2.9054525 -2.0280263 -1.2640961 1.8588061 2.1221085 -10.461978 -0.9566956 -0.048919678 -2.2417603 5.1791472 -0.7505919 -0.018068079 -4.315304 -0.64332944 1.9150805 -5.1652985 -1.8746651 2.1494627 -4.372443 3.7584317 1.3947992 -1.6002673 -1.6355495 -1.7231596 -0.97416556 2.6705153 -3.4295542 1.7475052 -1.1826293 2.1861768 0.62598544 1.6305213 2.9266124 0.9758333 -1.4838313 -0.9581986 0.16334964 3.2340608 -4.4981713 -1.4460661 2.2908707 1.5440688 -2.7611027 4.953963 2.6880827 0.5247335 -2.041238 -2.8038673 1.8349214 2.2857952 -2.2949393 -2.5412598 -1.2280979 0.2524303 -4.249221 2.6398745 2.0182908 1.0270138 3.510697 0.8922822 -2.44414 2.6738186 0.60638654 2.4382682 3.4745643 1.5275922 2.6304564 4.1828356 0.19546343 0.8008801 1.4412754 -2.4454935 -0.3779103 -0.47841248 -4.771758 -2.1939137 -1.435342 -3.503133 -2.1263075 1.516536 -3.946819 0.052135475 -3.928548 -1.3800602 1.3728474 0.06605765 0.27060413 -0.92499584 -1.1861889 1.7670931 0.025779027 2.5247824 0.0383081 1.7137647 -5.0257983 -2.9242218 -1.0294526 1.695064 -1.3946422 2.948431 0.32010245 0.47957134 1.5722903 4.451734 0.2887091 -0.123143956 2.0049264 -1.832489 0.7660881 2.0660932 -3.470738 0.5144672 -0.5535159 -0.056777373 -3.116788 -4.1646347 2.3722486 -3.827264 1.1317456 0.23544231 -0.12800185 1.3669834 -0.6892806 2.0417304 0.6531755 -0.86804426 1.6974206 1.6293845 0.7569122 2.301755 0.5268007 0.5741473 -2.8997855 -2.985616 -1.8970349 -2.1508667 1.6031828 2.4566293 -1.658766 -2.2870924 1.4201845 3.1884193 -0.8025121 -0.65591776 -0.8572765 4.4108744 -2.2540257 0.08110059 -0.5529382 -0.42365736 -0.20630358 1.1925157 0.6361398	Cyanuric acid is the enol tautomer of isocyanuric acid. It has a role as a xenobiotic. It is a member of 1,3,5-triazines and a heteroaryl hydroxy compound. It is a tautomer of an isocyanuric acid.
72193792	8.475514 22.701614 5.7474117 -14.085371 10.78196 -28.087864 -4.6290817 22.451889 -0.670982 15.939933 19.370604 -23.566103 -0.04205534 3.7227619 2.9871578 -12.524429 3.9191377 6.9427 -41.47511 11.623535 -25.129696 -20.48335 -17.957722 -32.16647 -17.78054 17.791199 4.062065 26.038101 -13.970562 -18.160925 1.7223946 -5.2268248 3.5675194 21.677605 25.340773 13.928591 -3.7397132 36.468918 -2.8842978 11.833453 -15.294779 -11.468938 -5.5736685 -9.582185 -30.631014 -1.2755741 2.983615 4.295358 -2.5926816 17.502691 27.411955 4.221475 18.502224 17.665207 23.433996 -15.115066 4.5238442 -2.9593675 -6.230306 -16.171923 1.4394326 -25.3268 11.75566 31.426819 4.3130302 -0.9746758 2.7135856 0.17646731 8.492809 1.3387884 -0.71485126 3.3371239 -24.48071 17.623365 -2.4874053 3.2642171 -16.746746 15.734933 6.271475 6.873745 -16.64036 -11.451522 0.15672961 17.136494 4.3011417 -2.338307 16.886648 9.746747 29.914627 -17.644983 -0.68769526 7.7016716 14.864198 1.5313644 -4.3282475 -3.1580577 15.738847 -3.1296263 13.355439 14.351323 16.685724 15.712957 -17.198502 -1.5438262 -12.331585 5.283296 5.0368824 2.9668357 12.738745 32.75165 -22.482262 5.6825137 -20.415672 -4.302022 15.235953 -4.5977015 -3.826744 6.0128326 20.224077 25.195786 30.987846 4.59495 -34.854603 -1.0268061 15.109306 -38.19393 34.801556 26.103615 -1.0059558 26.995173 26.867628 -9.2102995 -20.87675 23.469408 33.731064 -3.2730315 14.92444 4.576061 41.38619 13.765151 -10.576965 -3.0991766 5.555187 21.888063 39.87297 -39.82899 -14.220332 39.362858 -33.55358 5.879738 21.0355 -0.0998758 -29.680824 7.82941 -16.012096 11.268439 26.60804 33.263557 40.917763 -11.496814 -24.39012 3.4225075 -29.849152 -18.407227 18.103941 -7.832552 35.64351 23.681698 -19.714272 7.021917 11.735908 21.424616 9.718058 -5.850271 -1.6302706 -7.4031897 40.07024 14.017849 -18.925804 -20.347298 2.912615 -0.7487204 -11.3952265 -0.40311107 24.457819 8.032587 -3.9210348 -4.083669 9.705538 10.188904 17.775875 26.263958 -1.7000881 -5.376957 -6.2829375 9.5137005 1.9594903 5.881572 4.7131796 0.14086781 -17.220385 -11.915266 16.406033 19.370699 5.0345373 -8.417236 3.3224373 -3.0906477 10.820678 12.8929825 -1.4001136 3.3342583 7.8915033 -8.814576 1.3891163 10.1554575 -15.7804365 6.964837 23.115974 -6.520346 -8.225041 -2.008659 -14.198872 13.271212 -38.762012 -7.2489753 -11.922903 1.2370031 -6.991688 8.551122 -1.7111294 14.183703 -14.772834 -10.073063 -1.1457872 2.853168 31.48726 -2.246963 -7.7996945 -1.9220477 4.2378607 -5.235794 2.9839947 -7.990712 15.43943 3.1596818 5.7997537 -13.009416 -8.559325 8.30358 20.651045 5.41504 3.3210418 3.600601 -1.0699711 4.659452 10.680896 -30.496311 -15.027368 -8.682683 -2.284014 -16.109276 -4.8479156 -8.08607 13.416003 -5.0763993 8.7657385 -7.6429543 17.949404 -9.892107 -7.98578 0.42497653 14.156002 0.49303973 20.584135 19.874187 -9.749864 -19.026953 9.727061 -4.150348 -4.9133086 -9.031527 -12.066965 -3.677506 22.278137 -4.6112146 2.1551352 -6.267976 16.576412 2.24117 23.670227 -1.1481802 20.90305 -4.192237 7.232455 -25.685968 6.568821 7.0223727 12.234451 13.878465	Triacontanoyl-CoA is an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of triacontanoic acid (melissic acid). It is a conjugate acid of a triacontanoyl-CoA(4-).
51537604	0.03043434 7.4128127 -9.186497 -5.0492806 -3.6346326 -9.513368 -5.96477 3.833881 -0.20059045 7.0852118 7.4556303 -11.457788 -1.1730218 11.778159 3.716629 -3.405482 9.221563 -2.5721993 -20.815386 4.7404485 -0.7741771 -11.433928 -5.9030514 -2.1396255 0.087387666 -0.8915335 -0.19319165 10.404951 -0.77566147 -11.431514 1.5209966 -1.9748471 -1.0910982 9.71021 8.734503 1.9624012 -4.851737 9.821747 -2.5045772 -2.731196 -6.5380864 1.9961494 2.5444124 -10.93701 -2.186714 -1.1768273 3.9228587 -3.9337869 -1.228343 8.778909 7.3959484 -7.255327 5.623737 2.8633752 0.17769498 4.672659 -7.8809085 -3.737425 -6.706655 -2.313878 -0.6800911 -0.33741894 -3.602423 8.604838 -5.9476786 1.3795567 5.6824307 6.731201 -4.6474533 4.832783 2.0367007 -0.27513638 -7.573667 0.7325505 -0.5963114 -5.3873105 -6.3127584 8.899927 10.846585 13.917007 -2.6070876 -5.594547 -3.231791 6.3916225 1.2308748 -3.6533425 4.531866 -2.566875 8.729641 -6.453605 -1.5121741 -0.14107275 -3.5351763 -2.5837107 -4.29564 4.8541217 0.18119583 0.3275587 -1.3217334 -1.2033674 4.2987175 -12.951279 -13.014558 -0.463969 8.2212305 3.1414356 0.33243108 -5.7403755 -5.326406 0.3960827 -7.686764 -0.6655623 -2.4040244 -5.120956 14.2663965 -3.348716 5.3750463 -0.25046936 1.3640735 10.122451 4.122966 -0.75764585 -7.0046034 0.7738223 5.498687 -11.218178 9.230897 4.9791603 -3.698618 6.059839 9.469063 -1.1470888 -13.173115 3.53602 15.374922 5.323442 5.67337 0.16562799 8.336304 10.380229 -5.125984 -3.7680616 -4.6763773 1.5750996 6.4399586 -1.8114899 -3.846149 5.5603127 -10.283012 -0.513227 7.5521307 -2.8191745 -19.64559 2.7642436 -2.9312067 -3.2908638 11.324817 2.0344214 -0.8132733 -7.7969 -5.291708 2.2986233 -5.433069 -2.5127125 4.5830975 -7.304368 15.871682 8.570853 -6.755048 -5.317479 -0.81640375 5.4418683 7.7647033 -0.30232432 -1.3051705 -3.5417383 5.2881536 4.1779184 -4.3279505 4.2824407 0.33641768 -2.0715137 -10.692772 -5.863818 0.4917369 -7.0332046 -7.932871 6.604037 1.4059951 0.58284986 5.925172 4.352952 0.88511413 3.670951 -4.786121 -0.088573225 8.5239725 -2.8530657 -0.4556961 3.86279 1.8232512 -11.326537 1.7477659 5.9005556 4.0661607 0.60677403 3.347402 -0.45963752 5.637567 4.726732 -0.82713425 8.785077 2.3007512 -4.696548 6.0557575 2.6955838 2.4557877 7.0009127 -1.4170166 1.2421544 0.7130637 -10.463297 -3.1177714 2.9375072 -6.154331 -4.9192147 3.0795913 -7.2698364 1.5928952 -3.7463377 6.707377 4.7698903 2.4966507 -0.8989674 -2.9513278 3.3640623 -1.7503209 -3.9761345 0.7605723 -6.5800314 -0.6722207 -4.3414187 -6.8651915 1.482843 -4.336495 -6.1536345 2.0087857 4.7610216 1.127615 -3.2502003 6.8266926 3.211515 -1.2881355 7.9728537 -0.65273345 3.3889928 5.6231856 -7.2960052 5.0697284 -3.8892925 0.8850734 -6.757742 -6.284597 -0.50349605 -6.2926035 2.5989258 2.7715907 2.9563246 3.647045 3.696016 2.3350646 -5.326426 1.1226659 14.475316 8.997507 -4.306793 2.7798982 7.608415 -0.81090325 -7.1559267 -14.136715 -10.419184 -4.1039147 5.7248197 2.6739223 -9.867251 0.73783696 0.15572621 11.021325 2.699427 0.2029143 -2.8118792 12.791162 -1.1051592 -0.57478595 -12.495324 7.546175 2.8718386 7.494505 8.533874	Minocycline zwitterion is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of minocycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a zwitterion and an a tetracycline zwittterion. It is a conjugate acid of a minocycline(1-). It is a tautomer of a minocycline.
160490	1.0520438 5.9858656 -4.608944 -1.9402504 -1.1691669 -5.619033 -4.1445503 1.7898905 0.20504196 0.9885788 6.8040566 -6.871328 1.4180765 13.920578 4.557791 -0.59766656 7.753034 0.08795495 -11.340594 4.733823 -2.1637976 -6.0188084 0.14776902 -4.8389544 -0.4831375 -0.6118587 0.5760567 11.586366 -2.6624415 -2.322757 1.0905954 -0.99488693 5.101157 6.0753274 2.4780436 4.732055 1.1048762 2.1737506 -0.5519903 -2.6514337 -0.13281554 2.9733484 0.9249057 -8.686238 1.6971495 -5.218673 8.14404 -5.663729 2.7039077 4.863623 5.7725163 -1.1482874 4.250122 4.9331293 -0.84288555 2.8166056 -4.8449993 -4.7791457 -3.6760688 -1.334282 -0.83433485 -2.047639 -4.0772204 3.3217523 -1.2341859 -1.8869989 1.113893 5.349764 -1.0704873 3.076248 2.4129329 -0.6984972 -1.1156654 -0.41365057 -0.27857238 -4.348231 -7.0295057 9.507653 8.859068 7.443311 0.6474555 -5.078348 0.49674088 0.39096332 -0.21697901 -2.4147735 -1.853494 -5.5671287 8.708962 -4.236881 -2.6969578 -4.891969 0.087662205 0.4678703 0.4803232 3.7475111 2.0849 2.247945 -3.6629581 -0.28264618 -0.26141876 -10.728126 -8.340417 -2.393889 5.341183 2.9235516 -0.73444927 -5.4255004 2.1990054 -1.6468077 -3.872371 -1.5595841 -3.4504628 -2.8304937 6.730797 -4.361013 2.1761415 -2.24192 2.0495303 6.102788 3.8497772 0.819909 -4.1633883 -2.980006 8.640245 -8.337414 7.2451487 1.7988652 -4.336672 4.299777 3.5149808 1.6473737 -8.706392 1.140895 10.166128 4.472016 -0.98019594 -1.2332778 3.1752808 9.735451 -3.273787 -2.3168316 -3.4970076 5.2594366 8.018242 -5.8782697 -2.6327004 1.8205724 -7.0207024 1.3779277 7.1529727 -3.4778616 -15.805989 3.52311 -2.291294 0.039991274 5.711334 1.4545901 -0.25326818 -8.71248 -4.407075 1.8580254 -2.0453284 -3.7699685 6.094179 -2.9001334 10.203672 7.5554695 -3.7573025 -5.9600906 -1.5818886 1.9826262 5.8731146 -1.7116436 -0.18137197 -2.4668186 2.9239507 2.037763 -2.9818416 3.7310646 4.383605 -0.99370205 -8.134998 -3.888208 2.604589 -2.915339 -6.308346 2.413361 0.88387966 1.2158549 3.5345705 -0.17245358 1.1762435 -0.70058745 -5.5689244 -1.5504284 3.2574654 -4.1726604 -0.03624016 -0.24041659 1.6390127 -8.293755 2.8963137 4.916818 0.61476797 1.0697615 -1.3321297 -2.3596313 6.5045214 2.3037481 -1.7749513 6.243121 0.64268714 -1.9475025 2.7023938 0.9338666 0.6849807 3.7914064 0.259956 -3.3730483 2.921877 -8.956645 -5.647554 0.19411165 -5.534746 -2.6924834 6.9314895 -3.170913 2.061251 -4.284795 5.6838965 8.535261 2.870055 -2.2122924 -2.6689324 -0.15047172 -3.0422404 -0.44396785 0.9946967 -3.7802007 -0.34676802 -6.2686744 -5.49884 -0.8404919 0.41394714 -1.7462574 3.4798312 0.42242813 -1.7769368 -0.018221892 0.33713505 6.087146 3.5289888 -0.36965662 -3.3094 -0.5104287 4.379642 -5.711463 0.39949822 -4.54349 -1.9700067 -5.2446074 -4.692304 3.108705 -7.467579 1.4605687 0.053217888 0.77184397 0.23058164 4.489182 4.1081305 -2.2630112 2.1646402 8.447278 7.437958 -3.8575451 5.144896 5.972626 1.9094152 -0.98776555 -12.519537 -6.592094 -7.5230126 7.6150303 5.603769 -6.4681034 1.7570372 -0.19937995 8.211135 0.1518848 0.3843135 0.79668295 9.208991 -2.1114998 0.7552723 -7.096551 2.8841052 -1.3726227 0.6781782 5.2574244	Matteucinol is a dihydroxyflavanone that is (2S)-flavanone with hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a methoxy group at position 4'. It has a role as a radical scavenger and a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone.
91859593	-1.4229344 5.7639585 3.749099 0.08721188 0.5902585 -15.537252 1.391853 -0.5414624 9.585498 3.1763482 -0.9624521 -4.558276 -7.5343976 6.2655983 3.8419006 -2.0244083 4.0509095 -6.1660056 -18.55021 8.527956 -4.0702667 -10.704997 -8.372661 -3.8892958 -6.9759073 1.9154698 1.2870404 4.2292986 1.2257458 -3.866635 1.6744108 -0.95463943 2.573389 6.4673705 13.18003 -0.38222712 -4.171325 7.221489 1.7211246 -0.19970396 -9.112958 2.235889 -1.5008729 1.1857923 -2.0153465 0.6956555 -0.60368043 5.3957286 -0.7121579 15.677193 4.836354 -2.2584925 7.3942046 0.34165525 10.725255 0.38563788 -3.2002225 6.8042774 -2.7523227 -1.6395079 2.85814 -5.7860937 0.36301288 4.139319 -3.9280365 -0.85871947 2.6007452 3.5801692 -1.5038561 -6.2963552 0.7859919 3.7147274 -5.8417225 3.4819195 0.7974157 -5.045447 -11.523309 8.818415 -1.294086 1.1705849 -5.2688546 -5.4059877 -3.7578175 1.637734 3.3954182 -0.77276593 7.570274 2.059796 5.3589063 -2.784305 -0.27510476 -0.83553493 -0.55024934 1.3908033 -0.5143021 -4.228512 6.1281185 2.9579875 -0.16030924 -2.6038208 6.6966405 -0.33302236 -10.315632 -0.12397885 7.547371 3.5550773 0.074593455 2.668624 1.699528 2.3621368 -5.1143804 4.926816 4.3025417 -2.376849 11.049393 -7.4538393 -3.7630994 3.1574621 7.874716 6.0988717 7.4908247 2.4185574 -9.537318 -2.763799 3.9922118 -14.263934 10.936889 5.7437954 -9.422987 5.6979113 -0.44039595 3.000951 -7.996534 11.337812 16.245646 3.6626263 4.7426295 -2.2524834 10.764453 9.972969 -6.689034 0.4757122 3.84083 2.9079914 16.644936 -4.433776 -6.495427 11.584464 -9.681546 2.0618498 7.560619 2.9036374 -7.2524524 2.3922052 -0.40202427 5.073469 13.838838 7.313013 14.277049 -3.2422209 -12.899318 1.0743475 -6.0497036 -0.67350054 4.3584313 -1.767317 21.689293 4.983802 -7.032251 -0.21117324 5.746314 8.308841 6.173416 -2.4598677 -2.503808 1.2945026 9.009882 8.537608 -1.7247018 -0.39495802 -8.515442 1.7608266 -7.5535836 -0.30061257 0.85800713 -3.1971612 3.4617305 -6.857622 2.3854463 -1.2102299 4.8987145 4.036666 1.302673 5.4389663 0.3152679 6.364535 1.122672 0.8709633 1.4092102 1.5028025 1.4648361 -0.7070617 4.1829343 9.571856 4.4297194 -0.84927106 -2.4373734 0.29823697 -0.069189884 6.3791213 1.8947554 -1.372043 -6.291441 -3.0021276 -4.3847404 5.9189625 -1.4219958 0.69307774 3.8960555 -5.728487 -2.1327004 -2.010331 0.1753899 7.568623 -2.8065338 -7.939891 -7.1795034 1.4679828 4.0832653 2.6174624 0.69171387 1.8611002 2.7909784 2.323102 -2.5471678 0.34931362 8.815235 -0.3740058 -10.2202 -4.4842496 -3.487133 -2.0870364 -1.1860827 -0.7879167 6.757789 2.3614655 0.9764199 -5.19847 -1.7873842 -1.4887381 2.4673069 2.5941 -5.556588 4.1634192 6.071657 6.555163 -0.21144179 -11.367702 -5.702995 2.964823 -6.1024184 -4.8460155 2.4123034 -0.106142096 1.2402414 -3.4375942 5.8321705 3.2654173 6.7825766 -0.7286108 0.82927155 0.948665 0.1528409 0.21316609 11.822863 11.619484 -0.36117512 -5.234981 5.114497 4.757388 1.1726828 -2.780551 1.0830044 -0.40602767 7.571381 -6.79396 -4.775355 -3.5519423 9.4474125 3.2421246 2.5220873 -3.8660247 13.149948 -0.68024623 3.4316728 -10.541296 -1.1554834 -2.868736 5.960278 3.0148454	D-Manp-(1->2)-D-Araf is a disaccharide that is D-arabinofuranose in which the hydroxy group at position 2 has been converted into the corresponding D-mannopyranosyl derivative. It is a glycoside and a glycosylarabinose. It derives from a D-mannopyranose and a D-arabinofuranose.
16736656	-2.0228264 7.1082053 -2.9741774 -4.125242 -3.417228 -14.182417 -4.9466777 1.3351033 4.0407066 4.4062543 8.564564 -8.992631 -0.6082912 13.045892 8.233561 -1.5771735 7.5891943 -3.1087742 -20.459284 6.384796 -1.9491494 -11.820742 -3.400629 -8.309432 -3.6905084 -1.3018796 2.5536966 14.550407 -0.8586591 -6.369892 0.62088364 -2.5323243 4.1011925 8.18301 9.038947 3.1096258 -0.31085214 6.8240876 3.3213134 -2.2298892 -4.309284 5.874783 -0.048370987 -8.559399 -0.45106503 -4.5155077 6.2135534 -1.8259633 1.9542205 14.291245 11.137148 -3.7915654 5.7599006 5.2118826 5.972248 2.302112 -7.4356794 -0.88490343 -3.9600844 -2.2413642 -0.9514357 -3.3383152 -2.5983005 7.068093 -7.695778 1.8445098 3.8689277 4.2001185 -0.6176313 1.400703 4.583943 3.921241 -8.043922 1.9453723 -2.1814077 -6.5029864 -16.582422 13.344232 8.650298 9.231365 -4.512208 -5.8171115 -1.9569461 3.4131382 2.3036551 -4.4721713 1.6515167 -4.9808803 11.349017 -4.4206686 -2.9666004 -5.187472 -0.30608186 3.9310102 -1.1349459 -0.7776295 8.194385 1.7592164 -4.6522417 -4.1037645 4.9434137 -9.366122 -13.216306 -2.164034 6.9947505 2.9817572 -2.3969605 -6.34364 2.3935657 1.2163786 -5.158839 -1.1517907 -3.1712654 -3.875532 11.463052 -8.103508 0.74212104 4.3083177 6.906936 10.001744 6.2134585 1.214602 -5.1168 -4.6564837 9.181578 -16.11203 14.1316805 8.063909 -7.942446 6.902975 3.6353793 3.2832773 -15.432514 6.868754 18.555346 7.8339105 -0.3120096 -3.3240952 12.26457 15.45284 -6.969794 -2.1071649 -3.3394692 5.709826 17.405167 -13.969406 -5.1160617 5.2337375 -12.171038 2.365954 8.464025 -2.1431782 -20.100834 5.599205 0.4164106 2.6570158 12.68208 5.6660585 8.017793 -11.431356 -13.180436 3.167758 -3.7838326 -5.032125 6.1345024 -3.9240146 20.557909 11.112946 -10.68901 -4.5587573 2.4007478 8.350426 8.046984 1.6445878 -2.0616057 -3.0547183 9.530459 9.659729 -5.3317385 1.8154094 0.951213 -0.7001215 -15.000287 -3.3738184 2.706266 -3.8949628 -8.3446455 1.3372598 0.2658934 0.105870515 7.084383 4.6974835 3.8510017 1.4965148 -4.08317 0.35682428 8.247342 -2.5989506 0.63760775 2.4043732 1.501235 -8.319358 4.145483 9.991496 0.6643973 -0.86664796 0.53861976 -2.4521608 6.8390136 5.8866644 -0.21205561 5.6094923 -1.8937081 -3.8829823 2.4966776 5.031719 -0.98319066 2.809346 3.128821 -3.9801445 1.7713424 -5.632352 -7.4749384 3.50356 -8.533209 -3.5660014 1.3688495 0.67283547 3.3523867 -2.0055206 8.005127 11.952585 2.147463 -3.3195243 -3.03924 2.1745307 1.2008607 -1.524635 -6.7895126 -7.254298 -1.9655467 -4.065029 -5.8307877 -0.33463812 2.615947 -2.7691176 3.210954 -2.35817 -4.901934 -1.5284612 3.9307828 8.543048 -1.0567608 2.9671772 -0.2678277 2.9488235 2.6319919 -10.002868 -0.57611585 -2.5279393 -3.550042 -9.029566 -5.0048704 1.2735201 -7.4430423 1.6121882 2.5686326 3.80591 4.702579 2.8732564 2.0814703 -4.5806017 1.998634 13.260038 12.432179 0.49924576 2.770402 3.7067928 4.578892 0.55783385 -14.035078 -5.1317816 -4.8960137 6.3618703 8.635324 -8.596093 1.6286157 -3.1974714 11.014255 3.4828055 4.311276 -0.6063745 14.076409 -1.5943677 2.0014353 -13.327843 3.7500427 -3.7881653 5.05428 7.113685	Alvaradoin G is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, an acetate ester, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
126456480	5.7300105 5.0281224 -2.6533709 -4.5045424 -5.557996 -10.917551 -6.981532 -0.62154126 1.2993891 9.86918 9.185849 -10.836603 -2.259801 13.206177 3.8029802 -0.5148752 6.40851 -4.709342 -12.250505 8.751492 -13.393856 -10.061776 -10.3083725 -4.06212 -11.560213 2.7454205 1.4097635 19.12395 -3.8400717 -7.085088 0.7149756 0.92768854 -3.8906293 9.002615 13.546163 1.6511089 -4.4506927 5.449998 -9.1316395 0.7927022 -4.9901533 0.8303356 11.619817 0.79760206 -3.547221 -4.5501966 6.4646554 -2.8782508 -3.6867132 9.012501 7.854695 -3.2637186 7.7822423 0.071779385 2.5859756 7.4304986 1.86161 7.660009 -2.3380837 -1.8662951 6.6999683 -10.318605 -2.8224163 12.184137 -6.145658 -2.0798018 4.799421 5.6728272 3.0682719 -4.7436466 -4.7735868 3.9732273 -6.821314 -1.921044 2.842639 -7.7588024 -5.830551 12.2305975 5.9461527 8.058099 -3.5106268 -1.6951771 -2.260197 9.7824955 3.704885 -9.6762295 4.2324467 -2.7270105 17.34785 -5.1143975 3.6160555 -3.2347734 -4.9023395 3.2027102 -3.215019 8.479287 0.5486711 1.098819 -5.8815455 0.74947697 -0.865652 -8.15609 -10.647507 1.2488427 5.2042613 3.704127 -10.899619 -8.58976 -6.037702 9.1030245 -13.887158 0.26287377 3.309589 -0.40273476 7.13817 -5.0731115 -0.48275518 1.1255494 6.0581317 11.56963 7.1722507 3.9740803 -5.661002 -4.033402 8.815739 -13.391256 13.445047 6.6703925 -6.0355434 8.228915 7.6527967 -0.049543425 -10.298673 2.4367914 7.605279 1.4101948 7.393422 3.679861 10.695148 6.569442 -9.98496 1.3925617 0.37635407 5.2289042 4.2294483 -7.619463 -6.698631 6.311367 -4.3581085 0.03420961 -3.5295928 -5.6266074 -6.6039443 2.438777 6.620607 -2.944319 5.917849 4.879783 7.2770967 -2.6414585 -7.4868636 2.3782856 -8.37755 -4.8135705 -11.801738 -3.5552943 9.081703 1.7202735 -6.0579433 -2.559459 0.09654662 7.317836 1.2653822 2.3934467 -3.9213264 -4.144596 3.542236 13.535507 -5.2214932 -2.3850703 -2.0207582 10.536797 -7.9038363 0.37785316 7.5296574 2.5672302 -0.9467853 1.4842056 5.1463895 6.727027 8.847762 11.122942 6.86428 -7.066621 2.0734842 -0.052911818 8.80566 1.8130425 2.5705376 3.2118359 3.094354 -1.8748516 10.539458 10.52808 6.425334 6.7031026 2.811095 -0.71299464 3.0481846 7.350014 -1.0868257 -4.023167 -8.508467 -5.2237 0.83724177 4.2589526 1.315809 -4.442393 -1.8133255 -0.5425213 3.730092 -7.251389 -5.769004 1.0688025 -1.0575284 -9.145813 -4.5879226 3.1788523 -1.1121039 9.180531 0.23429012 2.2175388 4.7046714 -1.5486151 5.3754106 2.1571724 5.9398685 0.93400395 -1.8137226 -9.654009 -6.6986356 -1.6854151 -2.2043417 1.2582316 -4.618436 1.8573349 0.32117736 3.1907282 -3.6680472 -6.2841067 3.0499554 2.978363 -0.92307305 4.277603 -2.265934 7.4332027 6.4029837 -4.7334433 1.2282296 4.283469 -5.6256995 1.8051822 -4.2095227 1.6694038 -4.5103455 -4.0706453 2.4477904 -1.1858722 6.000281 -0.45104912 -1.1255956 -4.6358576 -5.796566 9.81272 12.577538 -2.2922318 0.9098169 -2.2973137 0.6601145 -8.963243 -12.361404 -3.5026515 -1.6040809 4.46599 6.6729045 -9.650439 -11.181048 -1.9946373 12.912182 5.197425 6.879875 -1.186757 15.58456 -4.057627 -5.494466 -14.278263 -1.308893 -3.207318 3.6136446 5.5823565	(24S)-hydroxycholesterol 24-sulfate(1-) is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 24-sulfate. It is a conjugate base of a (24S)-hydroxycholesterol 24-sulfate.
121920	3.0324855 16.024239 -0.2672814 1.4910779 1.944574 -19.424736 5.4322815 7.009169 8.633689 5.3816376 5.421665 -5.5679197 -6.202785 10.355551 2.1631904 -0.08309555 5.817858 -2.3695924 -21.117203 14.942141 -10.377332 -13.140662 -13.74493 -2.5800936 -11.902432 1.8107919 0.7486239 7.0221543 -0.56109893 -2.249001 -0.8195693 3.214681 3.250196 6.8542013 15.295475 1.7051628 2.2364335 8.681132 -1.3341043 -3.4366481 -9.8991785 5.2289953 -6.31256 -5.343022 -10.256194 1.6748271 3.3899744 0.4014542 -2.0750585 7.438911 11.806718 -2.2201076 7.905427 3.6148052 14.408574 -2.1963627 -2.8263736 3.6744611 -9.670333 -7.6379194 5.6744165 -7.934579 7.025447 14.148163 -3.981758 3.189813 0.73701775 2.2258384 4.111458 -1.2802032 0.07492084 6.164965 -14.344348 6.988297 2.9412963 0.38146177 -14.750603 8.924889 0.39875215 3.2775218 -2.8743217 -6.8300486 -2.9490433 -0.20076275 -2.2969618 -1.0199482 12.090843 2.7407353 9.576985 -3.784714 -2.647415 -2.467596 2.595398 -0.19724216 -4.634151 -0.9239321 14.423293 -3.1876836 6.1453457 -2.089571 11.418553 5.542589 -12.843993 -3.9329484 2.3362112 -3.1540892 1.1276026 0.7078264 6.1654615 7.56625 -10.47153 -1.1919136 -0.06466008 1.5982709 10.303634 -4.8300576 -2.4521708 0.024141237 7.7980556 5.014211 8.781576 2.8180313 -20.512732 0.99575907 3.6858563 -10.670443 13.833014 9.283565 -7.3455834 9.728665 4.0394526 5.609356 -10.768499 12.580012 20.138767 0.98426634 12.766091 -3.0947142 13.998046 10.916008 -1.2435422 0.9461212 -0.25163925 4.9869967 18.176064 -9.689344 -4.8293233 16.394539 -12.442891 4.4678693 13.521785 2.9143894 -15.134281 -0.892185 -2.0672784 7.9227133 18.251509 12.124294 16.025787 -6.0844736 -9.77577 3.1273766 -15.119636 0.8869914 3.154644 -6.191826 23.518433 2.735176 -11.491493 -3.0171437 9.930794 12.341128 9.285096 -3.3679872 -1.9334794 -1.5284861 14.121678 6.3052516 4.492256 2.7624602 -6.8030705 0.46014178 -6.974119 -1.2701346 6.639453 -0.9692468 6.411816 -6.302656 1.1852139 -4.1593 6.1499515 8.506739 7.4530606 -1.9141283 -1.2716459 7.664326 5.424412 -0.7551283 -7.700758 -1.1668285 -5.7034597 -4.638151 10.986737 9.025464 8.128381 5.3508034 -1.1347827 2.989006 6.2510185 13.461766 4.007135 -0.0023934562 -5.916889 0.17187604 -2.31601 3.7252696 -3.3554697 5.705511 10.855908 -2.9486618 -8.506449 -6.120935 0.08493677 8.701603 -2.0901666 -11.438845 -6.4755177 2.8385115 1.1438992 -1.1314561 0.89875394 5.997057 -2.0657763 3.9853575 -4.9594445 -1.9285502 10.258519 -4.977 -7.308645 -4.4975305 -1.0660231 1.8753963 -0.5268382 -1.6276169 10.831836 -2.047338 -5.730389 -5.7029243 3.1238093 -4.3729963 2.8292837 0.6080631 -2.3177896 3.8399503 3.3170452 7.069659 -2.9910414 -14.043489 -3.1173248 6.091085 -6.3056173 -3.503148 1.1685228 -0.79433715 5.934964 -4.187956 6.6770167 -1.6799471 2.2252855 -4.907501 0.17027156 6.1040387 4.810161 -11.47988 13.1315565 11.009608 -4.3709846 -14.781624 1.7630241 3.6187508 8.327125 -7.6330075 -6.050483 -0.6191349 4.903039 -11.724551 2.025413 -5.599139 3.3206034 -2.8673482 0.994202 -10.732049 8.882844 -3.3146572 0.56470543 -8.403831 -6.788899 2.531603 8.300902 5.2387037	1D-myo-inositol 3,4,5,6-tetrakisphosphate is a myo-inositol tetrakisphosphate having the four phosphate groups placed at the 3-, 4-, 5- and 6-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 3,4,5,6-tetrakisphosphate(8-).
25195388	0.6375081 5.5374503 2.0321896 -8.158935 -4.6117043 -14.071249 -8.137297 8.576373 -6.000137 8.38613 11.225615 -10.455851 -1.6159376 1.0163035 4.0825167 -10.515276 3.2586157 0.47168145 -14.478601 7.6093726 -12.617704 -9.002089 -5.4905705 -15.648384 -0.7676454 7.8398886 -0.09431715 13.250774 -2.5354354 -14.795697 -4.4514303 -8.092643 2.764554 9.074441 3.5854993 6.577145 1.3059549 16.83785 1.6978624 9.718981 -11.177683 -1.732136 -0.93167424 -7.6857004 1.1873636 3.5225246 10.581984 -10.321865 -5.033425 5.5375876 16.832415 -3.6570444 10.861875 10.572519 6.484046 2.3762352 1.3924894 -6.767607 -8.343168 0.69854236 0.86315775 -5.630836 -3.739337 5.512597 -1.4304014 1.7698692 5.832081 -1.0821545 2.805279 0.798795 7.0119696 -0.18140419 -11.516114 0.023832962 -11.532947 -4.65539 -8.582295 9.28071 12.321401 9.822576 -1.7425287 -12.39694 -2.6587338 -0.55193174 4.8101053 -4.668218 -1.7832438 11.063596 9.940443 -0.3832394 -5.205351 -2.6321568 -4.236062 0.6169438 -4.8075767 3.8273206 2.4659572 -5.4980364 -0.95067704 -0.07778136 3.231987 -13.800322 -10.968368 -7.1616497 -5.160187 1.6863428 0.47204214 -8.909096 3.0983002 6.7890673 -9.171043 1.7669902 -11.524438 -0.42740482 14.139176 -3.2289248 2.2523682 0.4302707 2.13578 12.6741295 16.170946 -5.310348 -9.329031 -7.4440703 9.107812 -18.862257 15.696508 13.479894 -4.629446 6.153465 11.926299 -5.5217853 -16.179605 8.953265 17.877815 11.630933 1.5942028 -8.35609 16.019321 7.399903 -8.110088 -3.0666614 -1.7958356 9.772101 16.819126 -14.95902 0.72917855 9.279407 -4.6153107 2.5376256 11.540057 -4.1318393 -19.358027 -1.896799 -4.700072 1.1857859 15.192728 0.70242023 7.3153434 -8.032311 -15.070332 0.259192 -8.691271 -7.6908884 12.724928 -12.816851 18.881702 13.460414 -8.675659 3.9350026 4.153011 -0.90140855 12.435375 1.019497 7.2527122 -4.026562 11.826742 7.2838683 -7.985751 -2.0076122 11.192429 -1.5202881 -14.904636 -2.414959 3.785499 -1.397571 -13.198963 13.465721 0.64446473 4.1820254 14.641498 5.265001 -0.33536318 5.7773814 -13.014818 -1.6638644 8.167506 2.1474502 -1.0638189 -2.5819843 -7.3977313 -11.426314 4.126316 14.743753 -1.9943582 -4.30787 3.4521632 1.5553689 3.1085408 9.406644 -7.7842855 9.01759 5.977772 -2.1928787 13.778119 -1.2759732 -7.0075703 0.7248856 -0.09903429 0.90393233 5.6208982 -10.235568 -14.661318 1.9881997 -16.777105 -4.62291 13.910392 -2.6921368 1.2708462 -7.713126 5.759406 14.869637 -2.1127279 -5.526759 1.4146953 3.9450705 5.276305 0.34882355 -2.0245328 0.77305925 10.929425 -7.1046944 -12.828285 -1.5801662 4.017433 -8.296881 9.037235 7.040363 -10.198391 1.9344457 12.168563 8.144969 9.296532 3.570597 -8.290059 -0.5652243 10.82206 -10.989225 2.522214 -14.570913 6.590503 -10.159115 1.9243001 4.288776 -6.9045553 4.4017406 -3.8000956 -1.0094001 7.631458 5.795686 0.57211393 0.9905297 16.579489 18.80053 21.67574 -2.3575811 4.6132293 0.7993044 -5.5825386 -2.8869252 -13.58265 -10.199172 -7.535485 0.60132015 10.663366 -5.0244775 9.167496 -4.9136558 9.677532 -1.72733 14.802326 1.1618694 13.489658 -7.1589746 7.113806 -12.705038 0.00082205236 2.2867355 15.34694 6.6210146	Fura-2 dye is a member of 1,3-oxazoles and an organic potassium salt. It has a role as a fluorochrome. It contains a fura-2(5-).
441202	0.8735948 7.0550303 0.22397804 -1.662586 -1.2692499 -8.448367 -0.20603237 3.1223087 -0.38658354 2.508759 3.8840837 -5.7731023 -0.6351578 1.2352669 -0.49474 -0.6896934 1.2343572 -0.30956692 -9.469886 5.3335743 -5.17039 -6.7350893 -3.582666 -4.2459245 -4.349767 1.6304215 1.4105972 4.7588234 -2.9717546 -4.6776094 -1.4322546 -1.4653536 0.29283676 4.07529 4.129674 4.900085 -0.6677432 5.2579784 -2.1872356 3.5512185 -4.385757 1.8069537 -1.412053 -2.010454 -5.497252 1.6189195 1.7219424 0.3566362 -2.1225019 2.763915 5.185829 1.1910532 1.9509946 3.211851 4.5308685 -0.570198 0.8106509 0.91254306 -2.1453102 -3.1958904 0.6014787 -4.8999863 4.2993073 6.219089 -2.3072205 1.2161276 2.5186303 0.93912363 1.3701428 1.608208 1.7528602 4.7757626 -4.96094 2.0504272 -0.95877767 -0.5322753 -4.4717145 2.1086078 0.7532905 3.1728997 -2.7078457 -4.1010857 -1.0932758 1.7983949 0.5205007 -3.7220821 3.094519 3.227354 5.7100124 -0.7129149 -1.3925508 -1.3392966 1.4546124 2.2196321 -0.38263938 3.4909544 3.403046 -1.6712819 -0.32027963 -0.0980362 4.243301 1.3638194 -5.040798 -4.5945325 -1.4528741 -3.1577342 -3.146303 1.5786054 0.74056995 4.006467 -2.9191675 -3.3129141 -3.5279982 0.19840473 2.7823331 -1.3039404 -0.94756913 1.7515075 1.601635 3.1227195 2.7164352 1.436527 -7.8227887 -0.46819398 0.838274 -3.1115296 6.321113 6.8795295 -1.9339062 2.7244327 4.3435297 2.2309074 -5.0999217 4.2471776 6.881637 -1.4639884 1.8507912 0.5681667 9.753129 1.335937 -1.5396532 -0.36612004 -1.309453 3.8892903 7.3985257 -8.3289385 -1.6972241 5.2286625 -2.463555 2.0742695 2.8744423 0.36060476 -6.9330144 -0.0075585395 0.6412788 2.98064 6.7836833 5.6162643 6.3814225 -1.7860913 -5.8801084 1.2808965 -3.8854117 -2.8116484 0.57705057 -2.8334873 9.050091 0.9435377 -3.429101 1.2590209 1.1955795 5.1938963 4.209125 -0.85104746 -2.3480365 -0.16043948 9.069568 5.445305 -1.1651529 -4.1431937 -0.1378817 -1.4741907 -5.23297 1.1529338 4.0190854 1.202307 -0.0744687 -0.37562516 2.3303664 1.6030221 4.280623 5.9299693 2.6465468 -2.6929395 -0.15303688 2.8318439 4.10061 1.3102499 -2.285548 -2.1351228 -4.682093 -0.2722692 4.026828 3.1481605 2.942575 0.459099 0.2124724 1.821384 3.54638 4.1122975 3.2748063 -0.33505306 -0.1213795 -0.22902913 1.3470966 1.2180469 -4.0309362 0.6663449 6.12464 -0.95004827 -2.9243257 1.4444057 -1.3547922 4.150853 -5.5859776 -1.3399532 -2.4855165 3.273863 -3.3648114 1.7825335 1.620252 3.0027642 -3.2018585 0.13326004 0.76996505 -1.7194067 3.4286208 -1.5566792 -3.6488917 -2.4697013 0.10309656 0.7727708 0.11554569 -0.61985624 5.2544966 -1.7680721 -2.6148949 -0.9075522 -0.64978373 -0.07762568 4.5639668 1.2374085 -1.3690158 1.8052014 -0.7718448 -0.2685961 1.7172505 -3.7095497 -0.6963677 1.4707823 1.0758561 -4.3407416 0.11992332 -1.2412041 1.4728317 0.3705653 3.0415812 -1.7319272 2.2560666 -4.788147 0.48685125 1.5290118 0.9199538 -1.6433983 6.7269955 5.523066 -2.5699449 -6.21813 -0.84592843 0.15638793 -0.24487408 -0.6680351 -0.8895509 0.16416176 4.0331416 -2.9371622 0.6193121 0.14520973 3.5828307 -0.45401448 4.616497 -3.1019614 4.467201 -4.7684817 -0.7978658 -4.9906993 -2.538812 1.8202264 4.842651 4.155032	6-phospho-5-dehydro-2-deoxy-D-gluconic acid is a ketoaldonic acid phosphate comprising 5-dehydro-2-deoxy-D-gluconic acid having the phosphate group at the 6-position. It is a conjugate acid of a 6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-).
19928	-1.3515345 1.789514 -1.6938499 -1.4756256 1.2785636 -3.0637562 -2.8808575 0.5976512 -0.93907243 -0.3403659 3.3909376 -2.3825378 0.33652943 3.0349174 2.5135703 0.78340465 1.9227222 0.19764765 -5.840868 2.1649034 -2.0989451 -2.5314794 1.3701185 -2.4052532 1.315654 -0.7639082 -0.38766402 3.5947347 -0.1278369 -1.1172086 -1.0917892 -1.3732938 2.7618842 2.1050155 -0.17057791 2.5400145 1.1531659 0.48593512 0.49804795 -0.78628266 -1.534565 -0.26591796 0.63803685 -3.2182844 -0.3957272 -1.1612098 3.8634229 -2.6889408 0.22934201 2.8661766 2.4927518 0.9448925 2.5286682 1.4442782 -0.84825057 1.9380516 -3.553205 -1.7425615 -2.521901 -0.6159423 -0.57311106 -0.35115921 0.25061697 1.1883705 -0.725462 0.24011411 0.43891013 1.5725869 -1.6215029 2.6297987 1.282928 0.9964466 0.15988648 0.09162122 -1.0457053 -1.9064378 -1.3583019 3.2617784 3.8113751 3.1360016 1.1592419 -2.0938482 -0.43353873 -0.90076494 -0.70918 -1.0396938 -0.0979386 -0.9377744 4.120321 -0.38936752 -0.08485614 -3.3083916 0.034178402 1.2129858 0.73546684 1.7357854 -0.89444077 1.0689447 -3.727013 -0.058882564 0.9045333 -2.4025118 -3.872415 -1.496961 2.3919992 0.5927856 -0.78670913 -0.8717923 0.86327714 -1.3892796 -1.59022 -2.3995838 -1.2093145 -1.0054961 2.6180158 -2.0343342 1.2811491 -0.15241036 -0.49384895 2.3658013 1.0922605 -0.9836593 -2.9539165 -1.1459458 3.0868742 -1.8093724 1.2327526 1.5161189 -1.026468 0.41960034 0.9691372 -0.06228429 -3.91041 0.96555024 3.496555 2.592963 -1.0006803 -2.2587767 1.5041662 2.0650144 -0.5620652 -0.5574986 -0.31105915 1.3682187 4.0685654 -3.8367114 -1.1441536 0.93951803 -3.3442624 0.16533712 4.0988727 -1.9502511 -5.782509 1.3040265 -0.7220636 1.0402671 3.10253 -0.17705685 -1.6159604 -3.1866136 -0.35378847 -0.120514534 -1.4050122 -1.2576644 2.3449628 -2.0050597 6.6256037 2.1552136 -1.5359135 -2.4836378 -1.087108 0.2004311 3.5542767 -1.2365425 1.4314748 -1.4399812 1.6438695 -1.2921739 -2.6952622 0.97502446 2.5965476 -0.5642553 -3.729691 -1.4033413 2.4835367 -0.3991595 -3.186906 1.3123 -1.0796169 0.5346392 3.3937523 0.065127626 0.072789565 -0.72737026 -3.6157546 -0.4211294 2.2545977 -1.8512912 -0.92475384 -0.9985079 1.416162 -4.946629 2.1112103 1.3899245 0.1517629 -0.6131964 -0.51875985 -0.6961747 2.7584143 0.43070054 -1.696455 3.4864054 0.5781822 -0.050050534 1.862155 -0.25461853 -1.5286309 0.7754552 -0.88900554 -1.6036603 1.9546889 -4.058129 -1.9973855 -0.5042106 -2.3049507 -0.51352525 2.6045742 -2.3507235 0.9082142 -2.0130303 2.7048903 3.5107884 1.100418 0.38091248 -1.8807871 0.32788092 -1.0838804 0.26376006 -0.6440537 -0.32594612 -0.2592627 -2.8675668 -1.2864268 0.95122635 0.11232994 -0.7771523 1.4558641 -0.09359353 -1.4626445 1.0918442 0.22144479 2.904844 1.0112174 -0.4846756 -2.0178568 -1.1645706 1.3315114 -2.2861493 0.5784367 -1.784214 -0.26852214 -1.3285042 -2.1711092 1.7617645 -2.9775853 -0.8516029 -0.5609768 0.94456446 0.75802344 2.3452365 2.0800636 -1.4948008 0.25817418 4.532011 4.0512986 -2.1354487 1.9588305 2.956458 -0.047305986 -0.23410648 -4.3804913 -3.1813138 -2.403458 2.561695 1.904204 -1.3615263 2.1791372 -0.6964102 2.2229626 -0.17762858 0.66985065 1.3452604 2.0590081 -1.3541604 1.5879767 -1.1623945 1.691037 0.30956474 0.9440664 0.8553754	3-chlorocatechol is a chlorocatechol that is catechol in which the hydrogen adjacent to one of the hydroxy groups is replaced by a chlorine. It is a member of monochlorobenzenes and a chlorocatechol.
86289771	0.553445 2.783529 0.35664874 -1.8314412 -0.3502512 -6.225321 -0.587806 1.255924 2.7106063 2.3509219 0.21513692 -2.4007957 -3.229745 2.9676573 1.044443 -0.076216884 3.278588 -1.4547558 -10.692569 4.1896715 -3.4685884 -7.463427 -3.6010952 -4.3792076 -4.1037097 2.0320284 0.4966616 5.2976036 -0.8539126 -3.477231 0.29294747 -1.4219198 1.0566056 4.827936 7.44541 1.9784412 -2.2599874 6.869803 -1.2693359 1.3318458 -5.4021664 0.49945685 0.9497447 -0.062532514 -3.1328897 -0.46528283 0.042193726 1.5429909 0.1370185 7.623382 3.3229716 -1.505355 4.337794 0.78091484 5.0334163 0.049946804 -0.83162624 2.8789215 -0.6906498 -0.8617242 0.73952746 -4.0866966 0.770946 5.9614725 -1.3647891 -1.1348825 1.5137895 1.3840508 1.366706 -3.4583528 0.5707264 2.570278 -5.2614784 2.9107037 0.11556104 -2.6732666 -6.2290273 5.433922 0.4948197 2.3075047 -5.7498612 -3.6781383 -0.5664434 2.513974 2.5811698 -2.370971 2.142552 1.0263429 5.4854765 -2.8332374 -0.58129686 1.5078391 1.4496336 0.81199014 -1.070278 -0.9777014 2.414008 -0.9051134 1.2340627 -1.1934686 3.8585064 -0.40303695 -4.8222775 -1.8178445 2.179669 3.3227344 -1.9496465 -1.204212 -0.0391346 4.7132034 -4.128916 1.565163 -0.17969826 -0.61082083 5.067706 -3.6648107 -0.7267566 2.7902842 3.9650366 3.768774 4.304302 1.6734751 -5.2902064 -2.0036438 2.5259993 -9.934749 6.9800577 4.017006 -5.0670967 3.5516803 2.2170358 -0.43657297 -6.659835 5.9686694 8.244212 1.6909683 2.8092954 0.70346373 8.181198 5.463612 -3.9652004 0.34780586 -0.20141026 2.8292618 8.421225 -5.4616 -4.781066 8.357468 -6.191989 1.8312842 3.49686 1.6523516 -4.922046 1.0137382 -1.6853404 2.7269926 8.176823 5.757986 9.29774 -2.845488 -9.855947 0.50811154 -4.2395887 -1.5877538 1.7263125 -1.320019 10.5588665 5.565891 -5.434941 1.2239561 4.0949903 5.498082 2.0324585 -0.3208379 -1.4985932 -0.4177472 8.009748 5.748634 -3.4244707 -2.6944852 -1.6268964 0.057811275 -5.7125244 1.2024506 2.8085938 0.28745592 -0.978842 -2.459928 1.3533831 1.8071878 4.271017 5.42571 0.9683977 0.2179803 0.13095699 2.726811 1.6987652 2.3209028 2.3653274 1.3417548 -2.0841372 0.15467092 3.2244706 6.3505096 1.7908008 -1.778899 -0.63854617 -0.09606058 -0.47568026 3.1661344 0.78256863 -0.8174231 -2.5096998 -4.2434945 0.06792992 2.7964962 -1.8236322 -1.3600817 2.357595 -2.2210956 -1.2492812 1.1922547 -2.1229665 4.3922963 -5.611294 -2.566149 -4.4180126 2.1274252 0.028555565 1.4471639 1.0933888 0.8118527 -0.35637635 -0.8360684 -1.2746471 0.9968295 6.740897 0.3353896 -5.388125 -3.0084248 -1.1961409 -0.8550324 -0.641541 0.21711421 3.7130818 -0.11798526 1.2337142 -1.6942704 -1.6030865 -1.097514 3.9138432 0.92111427 -2.4334142 2.264613 2.1093285 1.8709428 3.1999938 -6.3037753 -3.2157593 -0.11155905 -2.8107102 -3.23168 -0.5659921 -1.1646547 1.3645365 -1.4496161 2.6670227 -1.3360468 4.3107433 -1.4378545 -1.6637834 0.15890795 2.1693807 0.17248872 5.4855433 5.723432 -1.5951998 -3.9459107 1.2297275 0.6033661 -1.7075396 -1.6971302 1.4707313 -0.6564062 3.534419 -3.9229703 -2.3055267 -2.0948458 6.0418873 1.5528274 2.702471 -3.0073767 8.140179 -1.1809516 1.1956605 -7.401585 0.5379142 -1.479201 3.6045926 3.507987	Oscr#9 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 5-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 5-hydroxypentanoic acid. It is a conjugate acid of an oscr#9(1-).
72715769	2.6494877 3.076701 1.695618 -6.875347 1.1536539 -5.488757 -1.7146631 6.095886 -5.207407 3.276559 4.8790073 -8.873434 1.0420667 -3.7829483 -2.8174872 -4.2234225 -3.3197708 4.594297 -7.913138 -0.86055017 -6.8806734 -5.039044 -0.5094322 -13.082399 -2.3608675 7.9145865 1.2808522 6.8850045 -5.4297357 -4.9811883 0.51418227 -5.785984 -0.64442146 5.1694517 5.9190392 5.408608 -5.181157 12.758044 -2.6735642 8.923698 -2.9080875 -9.276638 -0.1545103 -1.4166954 -8.881567 0.24178928 -2.843645 2.9542563 -1.2817022 6.23955 7.369576 3.6514366 5.2414722 5.8745008 4.9101896 -6.444817 2.50304 -1.5748786 0.616562 -2.1210473 -2.1580367 -10.001122 1.2759013 11.030559 6.0335035 1.1609088 -0.4020453 -1.5389262 2.3503733 -2.1654048 0.17263922 -1.6697111 -4.4402432 5.1018133 -2.9308593 0.14595947 -0.49367628 4.2506213 0.64300734 1.1317381 -7.0093255 -2.7739441 0.43350542 5.7096014 2.3491423 -1.3998098 3.3095193 3.885817 10.345916 -4.1429973 2.5410612 6.0774508 4.163365 -1.2826713 0.419864 -0.19644852 1.0940685 -0.6134896 3.6828976 7.413667 5.558173 4.595487 -5.060917 -1.5961063 -8.08114 4.628455 1.0445019 2.2688494 3.185718 8.2595415 -4.5122175 4.9446864 -6.889159 -0.857821 2.2368765 -1.5553024 -0.2836467 3.2042627 6.507211 8.963766 11.180895 3.599738 -7.5886407 -1.1718102 2.7391937 -12.444918 6.3262987 10.568783 1.4674864 4.2901435 11.514277 -6.276546 -4.250794 3.8206496 6.4010053 -1.8557106 4.6458826 2.2349474 12.894008 -2.0456731 -6.4932537 1.28758 0.47474006 5.735226 10.69155 -13.733193 -4.2808685 9.387495 -6.1312804 1.6233932 2.5196877 0.012226909 -6.5528226 2.2227218 -4.4164176 3.2861917 6.5709577 9.067316 12.354002 0.5469752 -8.971889 2.6385264 -5.032408 -7.692445 6.9416995 0.31410134 5.7182574 8.229761 -4.4881883 6.893738 3.1692734 9.209911 -1.63332 0.6390999 -2.1836967 -1.294448 12.675614 5.5486813 -11.644535 -14.091476 2.4226213 1.3228642 -5.200712 1.8116164 6.7025046 3.6640444 -2.6686423 0.76330197 5.7670097 9.311417 2.9924738 12.596249 -3.2555432 -0.7786031 -1.7661538 1.7452558 0.4037101 6.733313 4.4488983 0.62328076 -7.1120157 -0.7095608 3.4313772 3.4983323 1.5051228 -7.8350463 1.1874839 0.744007 0.81638575 1.3256397 -3.592414 -1.578831 4.660158 -7.827552 0.7508713 -0.95881534 -8.231254 -2.1291072 7.5208807 -3.6022382 -3.246019 5.258 -4.913027 4.3462787 -17.491117 1.4292601 -4.419972 0.06973432 -6.955826 7.5926147 -0.5140982 2.5420105 -5.5249915 -3.9310884 1.4128333 -0.38616472 10.285506 0.11563347 -3.478042 1.636973 -0.41499078 -3.1660812 2.9526818 -2.2642205 4.138584 2.9686034 2.4589725 -2.00121 -4.347611 6.574875 5.8893027 -0.46145573 -1.6176085 3.5799148 0.20066437 -2.7104557 5.6665654 -7.721328 -5.7612433 -3.6686895 1.6260396 -5.348222 -0.32342437 -4.1697598 4.6589165 0.56216 0.8069593 -6.323159 8.106757 -3.2342825 -4.4584503 -3.6891227 1.413959 3.380704 1.5111701 9.288418 -3.0701182 -4.1037273 5.8923597 -4.4547873 -5.3249354 -1.8082739 -3.8242226 -2.3936393 8.901346 3.3836439 1.43328 -0.37259692 5.932248 5.2455173 9.076533 2.732236 5.857208 -1.1116021 2.3332114 -7.76934 4.863757 -0.81346816 5.259431 4.7084084	2-hydroxyarachidate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyarachidic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an icosanoate. It is a conjugate base of a 2-hydroxyarachidic acid.
3036672	0.23400529 6.560421 0.9730159 1.1020367 0.8192399 -11.203937 0.66725874 1.2276953 5.2554226 2.9923084 0.6196966 -3.9988868 -5.004835 4.69915 1.5623413 -0.7111547 2.7047641 -2.9135728 -13.25679 7.319708 -4.1820664 -7.857266 -6.9700565 -2.151086 -5.732493 1.8363303 -0.24418966 3.0280817 0.07826068 -2.3537235 0.50363886 0.5304724 2.3989983 5.09583 9.507207 0.11703394 -2.2694762 4.87293 0.03726571 -0.97871065 -6.4930954 2.4613414 -1.5623852 -0.25828084 -3.8072028 0.7454557 0.40038064 2.1720264 -1.00457 8.119332 4.278136 -1.7564769 4.2716384 0.8400211 7.175525 -0.02280499 -1.9031073 3.3864548 -3.421086 -3.188487 1.7689209 -4.0314627 2.4233406 5.2063293 -2.6124415 0.23103955 1.0156037 2.5031173 -0.062260628 -2.6595125 0.65521145 4.364792 -6.6509123 2.3699424 1.0840397 -2.1876926 -7.835435 6.118873 -0.6856513 1.5900917 -3.2118597 -4.04052 -2.62397 1.0389177 1.0274653 -1.0124239 6.095721 1.2608861 4.738315 -2.5049398 -0.874075 -0.8491241 0.2704902 0.6214373 -1.8188021 -1.7036135 5.7830653 0.44366747 1.3229525 -1.1445413 6.3143406 1.5383723 -7.1954994 -0.65277064 3.7673044 0.47015435 0.7304886 1.3834729 2.1281264 3.1010723 -4.619764 1.179767 1.560551 -0.80004174 8.114356 -4.5565276 -1.4706031 1.0659217 4.8068533 3.8759851 5.0905337 1.1694812 -10.141421 -0.2757833 2.113681 -8.095098 8.495269 4.398839 -5.9638686 4.622009 1.5827626 2.3783844 -5.9661098 7.804042 12.269776 1.0331037 5.5891485 -1.1792864 7.8116136 6.4405 -2.747481 0.27606946 1.4983461 2.5951676 11.614628 -3.8813825 -4.597504 9.9927 -7.395416 2.5317469 6.651461 1.746888 -6.11402 0.82375145 -1.3008643 4.607692 10.247198 6.0178976 9.337651 -3.1832547 -7.1397157 0.6273747 -6.2952504 -0.3644999 2.690224 -2.601529 14.852634 2.835983 -4.6038284 -0.7734293 4.4433784 6.076378 5.0455847 -2.549338 -1.4164578 0.12770528 7.67541 4.6942997 0.5980967 -0.30887187 -5.317622 0.5896046 -4.769661 -1.1773803 2.9630992 -1.201641 3.4242136 -5.1986427 1.9434038 -1.5284734 3.7078476 3.8348846 2.126504 1.7172638 -1.133081 5.077719 1.5325649 0.12996835 -1.210715 0.12018648 -1.6199996 -2.121118 4.977653 5.9685693 4.0019097 0.6085611 -1.6283555 0.97014683 1.2876049 5.59688 1.6429949 0.02647221 -3.9302826 -1.1247958 -1.9881684 3.6727688 -1.0485436 2.1198692 4.1001825 -2.9020739 -3.0675478 -2.8194852 0.2758811 5.596096 -2.0682893 -6.2015195 -5.6405954 0.09771634 1.4373927 1.1705637 -0.14947723 2.3275225 0.49820733 2.3539233 -2.1604717 0.018514447 6.330258 -1.149552 -5.564709 -2.9034708 -1.7516681 -1.2655205 -0.951072 -0.34819478 4.8413763 0.4932806 -1.0854452 -3.4388688 0.4153143 -1.3398379 1.9831141 1.2132368 -2.8042643 3.2911406 3.4179513 4.922361 -0.47674638 -8.663006 -2.5698423 2.147754 -4.077151 -2.5102243 1.1055682 -0.47755045 2.5613122 -3.0518153 5.102546 1.2669343 3.4528656 -1.3075734 0.048534438 1.9793957 1.3691403 -3.2745495 7.7262316 7.565801 -0.7584436 -5.7329 2.1980975 3.089335 2.9230826 -3.5216634 -0.5501344 -0.4728967 3.9087732 -6.1659646 -1.5492826 -2.045934 4.7168093 0.61741245 1.82963 -5.1247625 7.385273 -1.3034426 1.6593263 -6.3329725 -1.6734816 0.14620447 3.9847124 2.9670994	D-galactosamine 1-phosphate is a galactosamine phosphate that is D-galactosamine substituted at position 1 by a monophosphate group. It derives from a D-galactosamine.
7048712	2.7307177 4.7045326 -0.16554707 -3.3396976 -2.530697 -5.0140586 -4.3829985 1.9032514 -0.8368503 3.6345818 5.2472343 -2.0462494 -1.4636458 6.321612 2.8575587 0.14926465 6.968966 0.059809286 -11.553939 4.54812 -5.7000623 -5.5810328 -1.6333098 -6.483739 -4.2003455 0.28973258 2.3922462 10.166912 -2.668488 -2.1396565 2.071205 -0.838542 2.1209188 7.0997486 4.9021187 4.685753 2.603211 3.2631052 -3.5019648 -0.5827688 -4.3819766 1.7957852 0.9978486 -4.1918354 -0.14002158 -1.6632162 5.98114 -1.9586617 -0.6185393 7.490091 5.4538755 -0.0049405247 5.147892 0.72034186 2.1184301 3.4544945 0.8486327 1.3597934 -2.5031064 -2.2899804 2.7883098 -3.872356 1.5981735 6.269247 0.14363346 -3.3880382 2.522343 0.3673316 0.017732546 0.25750515 0.33589983 5.165993 -4.9570875 3.1322906 1.0586153 -0.3551358 -6.3557825 6.2869806 6.2668314 5.234718 -2.587068 -1.7314262 0.52530134 3.255987 1.8893082 -4.4213953 2.921276 -1.0978688 9.557279 -2.9847245 -0.8091114 -4.732038 0.44129467 1.504837 1.3933573 4.4780087 1.2398428 1.9123894 -0.5912997 0.7347573 2.024126 -3.1151514 -4.1191854 -2.7929108 3.8359962 1.3347406 -4.955029 -0.07181461 1.1907835 4.77661 -5.0713973 -5.0634446 -3.5619216 -2.1213298 5.095192 -3.8421497 -0.6169354 3.0350187 2.2584488 4.8816924 2.653128 -0.074157566 -3.0962906 -1.7207057 4.975419 -8.844966 6.6616697 6.559322 -4.7979903 6.026054 4.1768017 -0.17864922 -8.237225 3.4857502 7.7900577 0.79101187 -1.1618824 1.016583 4.887121 5.5661345 -6.501639 -3.6261835 -0.03052032 4.1186137 8.161025 -9.130575 -3.7992828 5.366544 -6.63081 3.5789175 4.407195 -1.9478463 -9.576703 3.9473696 -1.2684531 0.6995853 5.0741463 3.366304 5.4213977 -5.7939878 -5.658132 0.051851153 -5.7577853 -3.8091345 1.3701332 -1.0244358 9.329842 5.979356 -3.7516444 -2.3030083 1.6673778 4.5533643 3.0500648 -2.449054 0.9452299 -1.2717195 6.4860353 6.2474346 -5.4861164 0.10388917 4.31003 -1.2757624 -5.6123376 1.720027 2.8432596 -0.6283835 -0.8395275 -0.05577437 0.04240702 2.6428475 2.1354237 2.5584817 1.085161 -1.983134 0.15031576 3.5284111 1.5052226 -1.1119444 1.2214018 1.3577162 2.315669 -3.8496015 3.6373794 3.023527 0.76431423 1.2797252 -2.5038576 -1.9069405 2.4157252 2.1882849 2.1756432 3.9770596 -0.974365 0.37614316 1.6906308 4.423209 -1.1616949 1.3627434 1.566161 -0.96062624 3.6876702 -3.4473581 -2.717761 1.2361048 -7.684265 -3.3640094 0.8844375 0.7352885 0.518736 -0.119645566 2.347293 5.4292016 1.4975557 -1.4005408 -0.1603396 0.252492 2.8136833 1.2125446 -1.3727937 -4.4124427 0.3774052 -0.8890356 0.5966407 -2.4260259 3.4813685 2.0807567 0.33897704 0.13541679 -1.6922042 2.1833873 1.8848268 6.8408628 3.783993 1.8764355 -2.9946282 -1.191796 3.2902813 -5.8261676 -0.13708043 0.096340224 -1.6271123 -0.50483364 -2.261594 -0.7432848 -3.1593833 -1.0777154 2.1042829 -0.0046493337 5.1633387 1.5128185 1.9784378 -1.650353 -0.7768197 3.2436023 9.258317 -0.9001968 -1.1465417 0.294288 1.1127515 -0.14312616 -6.906004 -4.507909 -5.185822 2.5434406 6.142466 -4.2085743 -1.167912 -1.3074136 8.350707 2.0642843 3.4502325 -0.76760054 11.589443 -4.4931755 -0.6832992 -9.664695 0.021199334 1.9811755 2.7981224 3.9565766	(2R,3S,2'S)-nadolol is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2S,3R,2'R)-nadolol.
107526	-1.6929309 6.1843133 0.7588711 -2.7815113 -3.550159 -7.186705 -3.5388725 1.3998474 -2.322727 1.2748597 4.660321 -5.268813 -2.2790449 3.1510797 0.1419931 0.12015298 -0.030725006 -1.0324601 -9.944917 3.0658062 -5.2579217 -4.461659 -1.7628744 -3.3431532 -3.1407974 2.222241 1.9309814 3.4127295 -1.6336738 -5.013656 1.4172611 -3.6581686 -1.6749389 3.3949442 5.3278313 4.1562715 -1.0963279 2.9455483 -2.967278 2.031961 -2.639106 -1.7592049 -1.5863049 -1.3515737 -2.7841704 1.6464292 0.44984037 2.7819092 -2.13067 5.1567736 3.9311938 1.4959408 2.2571871 0.9316462 2.608704 0.86813825 1.573071 3.169312 -1.7535783 -2.238951 0.19872451 -4.7879047 4.196533 4.1631384 -1.5901234 0.10546814 3.6481268 0.5950602 -1.5832752 -0.7809266 1.7655798 4.3032527 -2.4759917 0.7783836 -2.9005551 0.3100276 -3.1152077 2.0246253 0.95268834 3.3272817 -3.5131876 -2.8829238 0.70482296 1.9557276 1.8711818 -4.1184587 2.7344508 2.2210364 5.6353436 0.23071948 -0.44500318 -3.30951 -0.19996789 0.5504801 1.681637 3.7126203 -0.28333086 1.3503617 -2.5269907 0.6546238 3.4528716 0.28072286 -3.5507398 -3.9728045 0.9042105 -2.7673085 -3.3915167 5.33815 0.513468 -0.7379559 -2.4969633 -3.5640302 -3.044069 -1.2227442 2.5468574 -1.6812524 -3.6586306 2.8539069 2.4863713 3.5209746 2.264805 2.9181187 -4.713296 0.31213534 1.3538007 -2.749525 3.937666 6.075166 -3.278092 0.5841768 2.577877 2.760178 -3.2711546 1.5886247 4.9389815 -2.3999648 -1.0772012 -1.3710227 6.9497237 0.3214327 -2.3613708 -0.73041475 0.7435244 3.7192612 5.7307386 -5.5654244 -0.7456703 2.6857812 -1.5215575 -0.01825434 1.3226612 -0.25354627 -6.5092425 1.6680906 1.8861815 1.252413 3.274278 3.4089315 4.7673845 -1.5721276 -3.3203719 1.2127343 -0.6109102 -2.8371832 2.4692628 1.1407301 5.8716435 -0.80369186 -0.22759397 2.23179 -0.33799738 5.89549 1.2801806 -2.7374966 -3.0996633 1.3228818 6.73476 5.317081 -2.708424 -6.007126 -2.381606 -1.0904303 -5.396149 1.8169409 2.0027883 -0.074830025 0.4267294 -0.6870637 3.6837213 2.162608 2.5640826 4.196092 1.1553159 -1.2714511 1.4026182 2.3230906 1.9329872 1.3206885 0.03449414 -1.1787999 0.24020326 1.7685201 2.531996 1.3195294 4.2069526 0.23440912 -1.9003924 -0.25402302 2.759247 -0.055580363 4.0541453 -0.5913668 0.007983381 0.9160887 -1.7289976 1.7773988 -0.6678812 0.57349485 3.3129108 -2.7000918 -1.5835848 0.979773 0.68217087 2.6984458 -3.506049 -0.0339939 -2.6369011 1.8919705 -3.4198756 4.1769805 -0.033931598 1.5605683 -0.5469621 0.6406235 3.2470124 -4.388381 1.1275783 -0.10964379 -4.198588 -3.0482063 -1.1268274 -1.1599492 1.7921854 -2.0291898 5.992763 2.3645995 -3.2788606 -1.0460622 -1.4432323 3.0399797 3.3353062 1.9616802 0.8454462 4.5449414 0.85741943 -2.4246128 1.9631141 -1.4949985 -1.4273825 2.7784622 1.8805948 -2.454863 -0.18167183 -1.250872 0.027186446 1.3880396 3.4785576 0.46414626 4.224319 -2.7594922 1.9003924 -1.4587485 -4.7319093 -0.9218353 5.412149 6.1671963 -0.583767 -1.9882116 1.8488771 0.86033666 -1.5153366 1.304306 0.2953164 2.5746691 7.1020136 -0.67459196 -2.7229288 1.0620843 4.868696 3.1033654 1.7541553 -0.7985541 5.8045416 -5.9722986 -1.4719156 -4.1443133 -3.4480338 0.55365103 2.9124193 1.4158278	Aldehydo-D-glucose is the open chain form of D-glucose. It is a D-glucose and an aldehydo-glucose. It is an enantiomer of an aldehydo-L-glucose.
14409605	12.933444 7.7407727 2.9308555 -12.575247 -12.242526 -8.581229 -12.807733 3.583859 -11.548975 16.112467 26.231215 -10.2383995 14.783387 10.648418 7.609239 -12.424267 18.663336 -0.30708295 -20.134352 4.3222513 -1.5563905 -12.201212 -5.750067 -14.554504 -15.347933 0.7552614 15.107859 30.629196 -7.6882997 -15.89913 -3.1118948 1.771151 -3.3870711 9.051486 22.673021 9.207679 8.155907 2.220595 3.5708044 5.1895924 4.7680016 -0.19447312 5.8346763 -8.787031 -2.9849808 7.523055 0.4343146 -4.156117 -2.0376172 -2.4085684 14.597337 1.4296004 1.2709126 6.102374 1.5386606 4.007794 -5.4603057 3.5643349 3.028763 -6.2759166 9.741008 -4.0734644 -2.1245732 14.9805355 -4.1611166 4.5492973 6.134648 3.3172567 10.503394 -11.510583 11.775323 1.7736694 -21.138062 -1.021354 -5.5216885 -3.5531352 -15.555002 12.626939 11.201729 9.853949 -8.67511 -0.11322962 -0.68322825 18.130781 3.171466 -4.545662 -8.984394 -7.9459853 15.274843 -5.2457047 1.3311019 0.7314766 9.506961 6.8546824 -2.8352594 4.065086 2.7643101 -0.26877138 -5.5581107 2.0082872 9.147851 -9.477892 -7.489995 -1.940215 -4.4273396 9.107501 -6.104622 -3.6876438 5.705929 8.142916 -5.8500166 3.9201984 -19.58477 -14.284228 0.73390776 -6.85083 -7.749561 11.244358 7.5064406 18.660236 11.349858 -2.6685953 15.415294 -0.56140846 9.221868 -22.603672 15.072533 10.115639 -3.2894914 14.474341 5.2087464 -5.1779413 -18.829578 7.6473594 10.2804365 -3.552645 -1.2131863 -0.31773138 24.541948 15.311244 -4.837842 0.18245167 2.126193 10.290422 10.650865 -33.157307 -12.635252 10.888718 -8.292644 -5.6148243 -11.197521 -3.6905992 -16.517527 10.260837 9.807011 -9.13226 -5.2802773 12.942949 18.901215 -9.228806 -12.872507 12.503977 0.129586 -10.745426 3.3070333 3.4826226 5.2688518 20.158958 -9.931757 -1.2394111 0.6686768 21.268387 -3.099598 9.845953 -7.5884333 -0.844598 13.291299 11.188751 -5.4953685 -2.7915301 6.6685944 -2.8588831 -15.745065 -1.8024665 2.091091 0.60635555 -16.97388 4.521064 -4.952335 1.5205292 8.886521 13.937731 9.564988 -8.03937 12.911883 9.967914 16.796646 -8.052571 10.059464 8.301056 5.719949 3.8107886 2.1539733 6.0816054 -6.030159 -4.190244 6.5220566 -9.768852 10.375709 -4.371951 -1.2717189 7.0789137 8.372927 -5.943946 10.228544 -3.5082533 2.3360484 -8.081442 5.2562523 4.2681527 4.9144573 11.150625 -13.021888 2.0267026 -12.140131 7.422374 -2.8039167 3.396503 1.9078642 9.606764 1.5335202 8.468559 1.3299406 -9.86689 2.119309 -4.8184123 -1.9363348 -10.424627 -8.240784 -16.89783 -5.9139752 2.9644475 -1.1793075 -6.8658404 -4.280792 9.657387 -4.019967 4.404139 -8.829359 7.5653157 4.621603 7.3427544 2.717592 1.7318008 -1.6190282 -4.770572 10.005459 -0.8185505 -3.2947004 -8.2275305 -1.2663853 -6.9731836 -11.637652 -4.1042924 -7.3741636 9.280202 13.317662 3.0409899 9.295433 -4.2555265 -5.6060734 -7.3194737 3.6507452 10.684248 -6.033929 4.3986793 -3.622762 11.985385 3.2391028 -3.6321285 -22.00886 16.130264 -8.137583 -0.32703668 2.8659317 2.7008862 -3.7536364 0.9332783 10.782388 13.509559 10.03145 6.378284 4.6569333 2.0434515 -5.626958 -9.719069 0.4196605 7.597107 5.463628 6.003477	Semi-beta-carotenone is a carotenone compound arising from oxidative cleavage of the 5',6'-double bond. It has a role as a plant metabolite. It is a carotenone, an enone, a diketone and a methyl ketone.
11350631	0.8279593 5.513485 -5.188712 -0.6396195 -1.5110431 -3.2848358 -10.160318 -1.8661325 1.0350366 2.5279677 5.4170294 -2.6827202 -3.1095102 11.724138 -4.765823 -1.3635182 16.226654 -4.1284285 -13.404364 5.9899344 -9.249585 -5.45689 2.9484398 -6.7505655 -7.951571 -1.5200887 4.540954 9.254097 6.1199718 0.3941273 -3.6856904 4.4245 5.929522 10.789345 1.4195467 1.7946111 12.111472 2.081472 -2.9551573 -4.1964245 -4.5704 0.48165432 3.6897311 -12.105681 -6.7334714 -5.1833916 1.5072811 -6.32739 2.8107543 -0.48861474 7.029218 4.5316215 6.579347 3.8580613 -1.1456277 9.7225 1.9590846 -8.785079 -4.062162 -4.6084456 7.1216073 -0.6128423 -1.8853997 4.9921527 -0.15303773 1.0792849 6.5723495 4.8821335 7.5164895 3.1938732 -2.5109982 7.413506 -6.4315825 -1.6780441 -5.4920936 -6.662272 2.0428307 7.312677 14.27579 2.0400722 6.0848684 -3.909896 -3.0299659 0.15077619 5.2860665 -7.0836926 0.6897332 3.6997302 14.646035 -2.0719426 -9.260335 -10.233849 5.0324125 -0.6856113 -4.4314127 3.2102392 7.7783513 -1.5227656 -4.5195866 4.6937165 11.219748 -9.468705 -2.6300669 -4.6139665 -3.1582396 9.726495 1.0077292 3.316211 -1.9231219 6.931905 -6.172367 4.0421143 -0.4009052 -4.8651085 -3.9046414 -8.891076 -6.1393127 1.8511863 0.9096022 4.4739456 10.039184 -8.539268 -6.090554 -4.2414765 1.7954957 -9.946544 14.421112 4.297369 -1.1800882 8.32024 9.26336 -5.3745184 -14.890738 9.254086 15.626451 8.737413 0.029533967 -1.0889276 6.5100937 5.975632 -1.9416567 3.1838038 0.1656838 8.680885 7.850808 -20.876528 -7.814807 6.877256 -7.6033792 1.7370307 -2.0645182 -7.405545 -6.0449705 7.4728394 -2.2991958 -3.384164 11.214054 10.165004 1.7547104 -7.2108846 -4.818878 -0.21071228 -0.2289004 -3.9861507 -6.7496147 -4.423801 15.526796 0.48519892 -6.6526814 -1.1350448 -2.5825517 1.2072495 13.840596 0.5799099 7.3495126 -11.257036 8.375239 -1.120583 -1.1196111 4.9788685 9.923851 3.506605 -5.086541 -6.0830216 9.732816 0.940972 -13.469418 4.8446 8.4595995 4.487828 13.511801 5.827084 1.0026548 -9.88927 1.7189641 -5.5688233 6.1320014 -4.8691025 -2.815892 7.9662476 1.2136555 2.144362 0.12274556 5.026699 -4.0196943 1.73422 -3.327239 -2.531617 7.8491645 2.7225432 -7.484652 8.592928 4.311372 0.57456666 11.309848 2.003874 -5.2339053 2.2008963 -6.20752 2.1048565 6.6434665 -5.5445294 -10.576487 -1.5428547 -8.193756 -2.841312 3.877838 -1.1639047 5.9390025 -1.392199 8.107188 16.32869 2.2477708 -7.7215853 -0.13883395 7.532946 0.26235813 3.3984506 -0.80089855 -2.3561816 1.682416 1.2042053 -6.562173 10.98008 -1.7698628 -3.233512 8.277395 7.857299 -8.878879 -3.437465 1.5230826 6.131838 6.211536 -2.6158767 -8.261711 2.4054432 7.670773 -8.12554 6.783592 -5.565798 -5.8009744 -1.3241415 -1.2507471 2.8841174 -6.9710083 -4.6899743 2.5432534 -0.22850665 -0.25821036 -3.3673563 5.8101354 0.71252346 10.0223465 7.810004 14.55817 -2.8728673 -1.1282383 3.5557904 -2.5433872 -1.936334 -13.586057 2.6565313 -9.677263 3.624474 0.44062105 1.2602595 -4.9605637 -7.157615 -0.11622661 2.2775214 7.251259 4.7901363 10.57594 -0.6637515 4.601762 -12.745473 5.6519175 11.267578 3.4002774 6.9148774	(Z)-(1R)-cis-tefluthrin is a 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate in which both of the stereocentres have R configuration. It is an enantiomer of a (Z)-(1S)-cis-tefluthrin.
439469	-0.91995704 5.2462273 -5.9297166 -1.3470775 0.48085952 -4.816969 -8.366237 0.23820758 -3.0520008 0.8185342 6.3273735 -6.488599 0.6754303 7.5693336 3.5146654 0.7405878 5.2228317 0.8509177 -10.900098 4.819466 -5.3776865 -3.4858944 1.0992725 -4.6358957 1.0442002 -0.29916734 -2.3947155 7.9483294 -0.9137002 -4.4341803 -3.189989 -1.2052827 5.9193826 5.091323 -0.040573664 5.463028 0.9386362 0.9638499 1.0214472 -0.87899244 -3.6009068 -0.44074574 1.7897488 -6.283453 -0.0832147 -3.6945562 8.493 -7.6299634 -1.6569375 3.0221763 5.394701 0.40553275 5.214468 3.9813528 -0.64512914 4.2700996 -7.1218467 -3.7279725 -5.4821877 -0.22335438 -0.023833731 0.0768708 -1.4824088 1.9512249 -1.429277 2.0063138 1.4682124 4.9956675 -3.5515308 4.975339 2.9324634 3.583103 -0.010797434 -2.017082 -0.3352151 -3.8219264 -2.6007397 7.222877 10.77602 8.7405815 2.2368796 -5.5161242 -0.72217727 1.5803648 -1.0686888 -2.1982355 0.21636175 -2.3915133 10.615516 -2.8906004 0.31869337 -6.171854 -2.5434487 1.4989218 0.21605067 3.7294579 -1.5954491 0.12537235 -6.449374 0.86463183 0.09391162 -6.244027 -7.924419 -2.8792896 6.2009254 0.6623049 -0.8301194 -3.1080964 0.42362702 1.2933931 -3.911306 -3.4741132 -2.5738413 -2.6382391 5.5350695 -3.7809672 2.3346918 -0.58142525 0.23548001 5.736824 2.6695278 -3.6919987 -5.2882276 -2.947203 8.395894 -4.1126714 4.9560146 4.297673 -0.40735966 2.9127898 3.7664 -0.7433745 -8.839825 2.8773236 7.94254 4.1103373 -0.9043622 -4.128219 1.8250769 6.089453 -2.6150236 -1.161356 -0.6817235 3.4007065 6.3464355 -6.181319 -4.3702555 2.0611517 -6.459113 -0.28842157 7.4729104 -5.4849277 -10.888855 1.4322193 -0.25979596 -1.042649 6.2419963 -0.66280717 -3.3670998 -6.5081205 0.104913 -0.02478604 -6.186334 -1.6364005 4.063004 -4.4398828 10.572729 3.3207874 -2.8074636 -4.906975 -3.2691097 -0.7540485 6.969377 -2.6693695 2.899218 -4.178804 2.6455462 -1.9275464 -4.339794 2.6450799 5.856019 0.8473916 -6.4319005 -4.192352 5.090084 0.16751213 -7.9953637 4.6072793 -1.7591122 -0.21819541 7.7564793 -0.10726024 1.7876503 -1.8255956 -7.8812313 -2.5359354 4.7221212 -3.5960453 -1.9045588 -2.1343963 3.5673895 -10.912314 4.062526 2.2844503 1.8134809 2.0766582 -0.99380964 -3.3579593 5.3533273 0.33487836 -4.0254636 9.691187 3.63249 1.3259388 6.2520866 0.23856504 -1.5576426 1.2062935 -2.9452772 -1.7039568 4.439733 -10.408633 -4.48465 -2.4021099 -4.6945534 -0.15013967 7.898312 -7.7791767 2.6413002 -5.499456 4.4731193 7.22836 4.9235773 -0.96200216 -2.9057446 1.194721 -2.030316 0.3440304 1.103632 -0.3445623 -1.1807053 -9.881059 -4.5668526 3.4312935 -3.0307422 -3.3157172 6.9043427 0.89296234 -3.4309044 1.3136368 1.1251795 6.166267 4.4534097 -1.9438533 -5.256068 -1.1788677 5.077768 -3.056702 2.5395515 -6.0722084 -1.045386 -2.6475945 -5.781119 4.2524276 -9.326196 -2.8957157 -1.9526824 1.7622995 1.1482553 4.895632 2.7565284 -2.9617057 0.6704732 11.770445 9.533577 -6.3223715 3.5865943 6.198015 -1.6448612 -2.163976 -11.465217 -8.586328 -5.136497 6.6507177 3.9271536 -3.411057 2.9785178 -1.100026 5.0003753 0.042064562 -0.23502055 2.3095794 5.0083675 -3.2251093 4.1477094 -2.9865584 3.9769275 2.5663848 -0.06808224 3.5494678	2,6-dichlorophenol-4-(2,3-dihydro-1,4-naphthoquinone imine) is a member of the class of imines that is 2,3-dihydro-1,4-naphthoquinone imine in which the imine hydrogen has been replaced by a 3,5-dichloro-4-hydroxyphenyl group. It is a member of tetralins, an imine, a chlorophenol and a dichlorobenzene.
102213	-0.38649708 7.285453 1.2625546 -1.7546711 3.1249158 -11.729222 -6.2945447 3.9828308 6.573679 4.516082 4.1055565 -8.764903 -3.7864623 10.19903 5.09881 -1.2390618 2.5518606 -2.8500888 -16.212265 5.7198315 -6.105772 -4.7243133 -9.695559 -2.8878067 -6.2238073 -0.09331822 -2.8466856 5.788867 1.0676551 -6.230425 3.737579 1.7252053 2.3455272 3.3839307 9.7306385 -0.5331118 -0.6078534 6.126302 3.6093647 -3.8963861 -5.1939464 1.8533472 -2.1688662 -1.3378955 -3.4775732 -2.1370263 1.6462971 1.3087441 1.6510317 7.099079 5.567403 -3.091187 4.7930064 3.2893605 5.2590337 -1.2679565 -1.289259 -1.2394544 -4.126842 -4.7739267 0.00595098 -3.5624595 2.133373 2.650385 -4.296581 -1.5855545 1.1415349 2.2669272 -0.13530013 1.7079462 -0.8322849 0.09940392 -5.7123103 1.1421607 -1.3812234 0.22480279 -7.178057 7.2231503 1.9754196 3.754257 -2.2079859 -3.3985147 1.2177643 4.8094397 0.59191644 0.25329036 5.8666496 0.6302247 5.5256176 -6.0950303 -1.9512209 -2.7742875 1.742127 -1.2216773 -1.2823511 -1.4654824 2.6560912 0.8805489 -0.63946646 -1.8217804 1.4515263 -0.65196466 -6.9369097 1.01981 4.7698364 0.37334633 3.6540449 -0.8467078 1.0462542 5.8372307 -4.830473 0.9062481 -1.7959973 -3.878386 9.740784 -3.5706677 0.20222235 2.4665012 9.267944 5.162155 7.6511064 -0.8675435 -11.171046 -0.07998038 7.0580196 -8.399081 13.627767 3.4045823 -3.6140766 6.2998476 1.6963025 2.2564216 -7.7347937 9.479876 13.423969 2.9688194 2.4311156 -1.7182627 9.514188 9.260065 -0.5051149 -2.0307207 3.6674714 4.986262 11.005455 -5.0387626 -4.226861 10.827758 -11.027528 0.8487173 7.7949286 -0.03853765 -11.378098 1.2130566 -2.5991557 2.0349238 9.781142 6.5352693 9.33081 -4.5701127 -4.488784 -1.3188144 -8.754907 -3.1940105 2.931539 -6.2917023 17.147064 4.7411118 -3.2430968 -1.1550382 2.8622558 -0.54252833 7.947796 -4.6368046 2.3994343 -1.4728603 3.554172 0.71576583 2.1322486 1.5826875 -2.2123578 0.16454831 -0.31632817 -4.126572 7.0446053 -3.0233748 -1.5495784 -2.1980038 -0.025523052 -3.4003086 9.257928 -0.9984003 -0.69639075 0.14589383 -2.4800608 1.9116613 -2.8665125 -4.7143507 0.8462127 -0.7851691 3.3082387 -2.960653 4.2913384 7.4436336 2.4502344 1.605984 0.9927385 -4.735191 4.8749638 5.2246547 1.1047156 2.927796 -0.71586645 5.26269 -1.1974695 7.5072327 2.5547106 4.9645247 0.39518163 -3.5549953 0.34185457 -12.329505 -3.1805155 2.3456683 -4.692448 -5.7704344 -1.1873283 -3.5362208 3.821729 -3.4375787 -0.8432632 4.593402 0.44701317 -0.610246 -0.987505 1.8449724 5.9657855 -0.084900945 -2.380988 -2.7163982 0.22238725 -4.9307375 -3.6116364 -0.21853249 3.6377294 0.31955957 1.4928687 -3.7462087 -1.6384727 -3.4259026 3.7002714 3.954538 2.9516444 -0.03456022 1.5620003 5.672019 -1.235077 -10.519544 -3.58455 -2.0934193 -4.918873 -2.8578868 -0.55004287 3.305303 -0.4790177 -2.4861846 0.48004293 3.09517 0.42099738 1.2685226 1.063705 2.4229896 3.2562065 0.32955617 11.501347 0.66063064 3.3931665 -2.7766564 0.09281082 2.7079096 0.5142848 -3.3230717 -0.24696176 0.9917289 3.6923075 -6.9417996 -1.3613888 -4.2030096 2.79297 -3.4231672 3.3930156 -0.27931157 7.9150968 -3.495755 1.2345083 -6.6869273 -1.4376428 0.8751623 -0.5292543 1.8196114	Cordysinin B is a member of the class of adenosines that is adenosine in which the hydroxy group at position 2' is replaced by a methoxy group. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of adenosines and an ether. It derives from an adenosine.
26612	0.789453 2.609033 -0.078050524 -3.110532 0.70214313 -3.3404732 -0.8556086 2.6194026 -2.9822383 1.6459165 1.997075 -5.4032154 -0.2671865 -1.1704756 -0.84050447 -1.8881189 -0.39770913 0.9963341 -5.1372175 1.1294925 -3.4184883 -3.2397585 0.5482945 -6.0924835 -1.2281791 2.1314151 0.8664219 3.7664037 -2.8003945 -3.588827 0.19687623 -2.44935 -0.97252023 3.8549929 2.8507745 3.6357534 -1.908219 6.0586796 -1.1133734 4.0936365 -2.1417346 -2.1849697 -0.3736679 -0.82184935 -5.207928 0.31453928 -0.8993356 1.6088115 0.11778076 4.1454835 2.9088902 2.2922876 2.2850592 2.8137836 1.7933053 -2.3455267 1.7763903 -0.120747335 0.24605772 -2.1432428 -0.07782501 -5.97837 2.568526 6.055003 1.6543812 0.521939 0.86040217 -0.8931207 1.1245888 -0.19282228 0.6183437 0.22774054 -2.963657 2.5316794 -1.3334236 0.053828135 -0.748266 2.7198255 0.96322685 1.2776117 -3.6270723 -1.4917068 0.268568 3.6045957 1.606034 -2.1257453 1.4578979 1.8051168 5.6340857 -1.7766228 0.5871818 2.4957602 1.4143988 0.14061332 0.6230777 0.7756908 -0.05596727 -0.6348863 1.5031309 1.9891884 2.436282 1.4994009 -3.008683 -1.860469 -2.9406114 1.96355 -1.180757 1.7508228 0.14536321 4.108252 -2.6316903 1.0380348 -4.271105 -1.0835373 0.46264985 -0.9795004 -0.20710313 3.1454363 2.4773746 3.879711 4.124357 1.9369296 -3.450361 -0.97797763 0.7934131 -4.725527 3.7534704 5.4115767 -1.1027707 1.9361883 5.3828945 -1.8662249 -3.1250184 2.276263 3.3690124 -1.6476547 0.8438454 1.5172629 7.7985706 -0.31358778 -3.5683265 -0.14915802 -0.6819943 2.9224918 5.5656333 -7.1166353 -2.0291626 4.0916 -2.991072 1.587168 1.0004947 -0.57649755 -4.6071124 1.8514324 -1.5769715 1.3557981 4.0571065 4.9178047 6.407116 -0.4516607 -5.287551 0.92731327 -2.1660018 -3.5779252 2.8234005 -0.85173965 4.8854637 3.2832286 -2.5371883 2.9360125 1.5112599 4.885295 0.6441143 0.8147805 -1.3848934 0.26467696 6.8752003 3.660389 -5.1512895 -6.5958138 1.0714114 -0.30743194 -3.5038986 1.1653926 3.9257653 2.2077427 -2.247965 0.6407954 3.0450106 4.2015133 2.2841797 6.156252 -1.0502715 -0.23262353 -0.3342016 1.0444486 1.7700858 2.7796502 2.1337197 0.063889705 -3.050008 -0.38823357 1.3197566 2.516773 0.5467558 -2.904286 0.7335965 -0.08757997 1.205741 1.6442164 -0.5483574 0.16486141 1.9528687 -3.4650521 0.7566207 -0.56828547 -3.7359016 -1.744742 3.867428 -2.1881075 -1.8304983 3.2960777 -2.0143116 3.3298275 -8.569845 0.766244 -2.6541038 1.9379027 -3.2585082 3.030824 0.5951306 1.3034574 -2.3759367 -2.625487 1.3985211 0.076565266 4.9730387 0.15193105 -2.9105382 -0.50302064 -0.23240905 -0.6310224 1.4703987 -0.7980124 3.095355 0.3560663 0.34051192 -1.0353585 -2.9352226 1.942006 3.9477265 0.5039875 -1.2935846 1.6990652 -0.18784915 -1.5445392 3.9757314 -2.7283566 -2.5583549 -1.2517563 1.2215972 -3.3100557 -0.34303245 -2.0812528 2.0863032 1.1454625 1.179264 -3.1166456 3.8359554 -1.7514625 -1.2622664 -1.6548283 0.6267437 1.5665078 1.8710766 3.8525386 -2.1745462 -2.0741477 2.12793 -1.8963797 -3.3812501 0.13791819 0.17582527 -0.39626873 4.2176037 0.8866323 0.7839811 -0.41698277 2.958213 1.1133248 4.358844 0.39920175 3.8926873 -2.08476 0.30261666 -5.888363 1.4249529 -0.10867358 2.5869734 3.2072954	3-hydroxydecanoic acid is a medium-chain fatty acid that is decanoic acid substituted at position 3 by a hydroxy group. It has a role as an antimitotic and an Escherichia coli metabolite. It is a 3-hydroxy fatty acid and a medium-chain fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 3-hydroxydecanoate.
46173186	13.168339 43.25842 17.771042 -29.537155 -7.6502314 -64.22572 -4.94069 20.769909 9.964954 20.873081 24.280815 -32.921124 -19.095913 -0.049187005 -1.2708745 -14.253425 10.3232 0.88861185 -76.57565 33.632675 -40.627697 -61.129215 -32.751495 -47.485962 -29.118383 27.58245 16.632229 43.789246 -16.106867 -33.845745 8.474557 -34.28609 -6.703185 40.005707 56.976456 18.23708 -20.438446 65.72088 -11.97264 23.086365 -40.580868 -2.4621758 6.799149 -9.284605 -38.185036 -1.6442443 -8.289006 22.896927 -18.201838 56.12543 49.20077 1.8837048 37.14917 22.705433 40.55888 -10.450396 4.772573 25.915962 -12.648887 -14.944926 18.171152 -50.266586 11.551004 62.43965 2.6647258 -2.832064 22.07445 0.6645978 16.114382 -20.766176 -1.4838753 8.180704 -47.34833 21.219553 -7.333125 -4.9901223 -39.70577 41.650566 6.360952 19.861792 -47.024284 -31.549257 -7.6281037 22.22723 22.013504 -20.29737 32.792446 23.039658 57.434578 -14.765001 5.599327 14.398866 6.169921 7.381964 -8.723669 7.902358 29.846794 -3.0005732 5.343486 5.393235 43.208427 7.108279 -47.17227 -14.684444 -7.5219364 16.27958 -7.154499 1.9340279 9.60482 45.46578 -35.183105 15.994014 -15.854459 -1.2569187 49.901264 -17.470934 -16.791098 19.185673 45.989525 35.21082 47.984955 14.64426 -58.64731 -13.935569 30.16449 -76.361244 54.59388 61.255157 -22.649532 35.147205 33.65673 -1.3431138 -55.63875 49.78245 72.3563 -3.9800658 22.272299 0.88700587 82.832344 26.02668 -28.901676 -3.6505492 1.6155308 31.364765 78.58201 -69.48129 -21.772348 67.719635 -37.194286 8.085256 18.328512 18.777313 -49.317154 8.683407 -3.2814758 28.185493 65.22006 59.134533 76.58635 -12.3649235 -66.678 2.8942096 -40.15833 -24.119028 25.131863 -15.498503 82.32591 32.53543 -48.68899 20.940332 27.910599 49.721115 20.525253 -8.009425 -16.85553 2.546674 79.25605 53.940643 -31.721466 -42.27048 -14.709835 3.3042784 -42.732365 12.755248 24.460981 8.299998 -6.1902575 -5.2368927 34.217583 28.132418 31.169134 56.76514 1.4449488 10.777639 -3.5120838 20.61497 23.94632 20.893703 15.832839 4.3793087 -26.520105 -2.9204078 28.31184 45.982483 24.65635 -19.934925 10.506296 -3.2714837 10.624606 29.91811 4.3099165 -11.19267 -7.8959255 -25.88704 -6.7875533 11.055651 -28.630335 -9.991046 41.309723 -14.575506 -9.006491 15.371425 -20.212622 43.620632 -72.3608 -20.624897 -32.15305 19.520357 -17.089363 33.40434 4.6061087 20.211754 -8.959846 -16.77662 11.762973 -3.2939157 57.6518 -0.032055113 -45.64532 -23.530321 3.7512898 -8.337361 3.4237697 -15.201029 42.21351 3.5478456 1.1088107 -14.968753 -21.143093 11.395796 35.25496 10.111615 -15.663309 19.989565 11.394745 12.300266 22.755804 -52.417625 -23.091967 -1.1557239 -9.728425 -29.38328 10.416077 -14.934545 25.207031 -10.246603 14.555257 -7.6557875 46.86839 -22.560287 -4.460611 0.10743973 3.2871635 9.335494 48.040684 55.923542 -11.414701 -32.920967 24.908247 2.5849216 -13.619256 -8.646682 -9.217772 -0.7827202 45.570805 -12.710264 -11.976846 -11.2509365 36.886787 9.80644 46.23659 -16.989573 68.58909 -14.736294 9.30687 -70.13575 -0.009953603 -12.15854 36.145493 34.37556	Alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(8-) is a lipid IVA oxoanion obtained by deprotonation of the phospho and carboxy groups of alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; major species at pH 7.3. It is a conjugate base of an alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA.
11747	0.3645295 0.68823814 0.02242963 -1.3052965 -1.7462492 -1.5293672 0.025062695 0.78783995 -1.3872043 1.6385195 1.5855913 -1.856544 0.41395614 -1.3262689 -0.6732856 -1.407936 0.72093934 -0.37837952 -2.0574975 0.62802947 -0.6556413 -2.3902054 -0.57808894 -1.6841754 -0.7666639 -0.14540209 1.1504666 1.8912475 -0.7251867 -2.5388565 -0.2343355 -1.7615643 -0.5173105 1.8348109 0.9983904 1.8450072 -0.092203535 1.8827028 0.7300468 2.5644848 -0.4338262 1.4953141 0.20524383 -0.7792084 -1.564494 0.69125104 -0.09193671 0.44889283 -0.4947694 1.6694591 2.2380035 0.15124114 0.48024613 1.7030748 1.2475852 0.26329684 0.65691984 -1.0086514 -0.015823953 -0.75077707 0.5339846 -1.4621575 0.96097517 2.1264896 -1.7509286 1.3574439 1.2895341 -0.14837936 0.74831426 0.60681003 0.5294958 0.92029256 -2.753969 0.17842136 -0.2052454 -0.7514336 -1.7286434 -0.14539139 0.6439918 0.72974735 -1.6347839 -1.3169826 -0.67090744 1.8366885 1.7613578 -1.1986537 0.24741086 0.22080801 1.4442974 -0.039228953 -0.271781 1.3343552 0.10487385 2.0434966 -0.6195073 1.0096629 1.6657548 -0.5441633 -0.20212184 -1.4278646 0.94355726 -0.5884093 -1.1450406 -0.9981906 -1.513544 -0.19211812 -0.9098811 -0.7371957 -0.31579435 2.169988 -0.5424108 -0.6365921 -2.7933729 -0.18177487 0.5140284 -0.090409696 0.98580796 2.2697554 0.49647072 1.3565015 0.34279764 0.12810524 -0.18226644 -0.48534745 0.1986581 -1.7617377 2.738801 2.4678502 0.5130371 1.6335843 2.3185105 0.5018174 -3.4940002 2.3877575 1.5149001 0.3376217 0.39879778 1.0187638 4.4281836 1.5779831 -0.78205 -0.32224226 -1.5494583 1.4209788 2.4037232 -3.9757104 -0.8385246 1.4287645 -0.3670126 0.7722622 -0.8213089 0.0075363964 -2.4807146 0.12831698 0.83263206 -0.30136555 2.189984 1.1101209 2.6299198 -1.1716093 -3.484312 0.4532015 -0.76306987 -2.069076 0.07337847 -1.3161073 2.671031 2.0289543 -3.4455955 0.66500133 0.8509526 2.5690584 1.1365114 1.3135695 -0.43029898 -0.4560085 2.9434795 3.420949 -1.1454637 -2.3592649 0.8473027 -0.079847045 -2.21458 1.3171858 0.8222661 0.19670719 -2.3373952 1.1761885 -0.1956278 0.14543235 1.5305505 1.8758847 1.499524 -0.7003809 0.08090179 -0.096431404 2.14994 1.0233296 0.28769302 0.31059024 -2.0370533 -0.6804477 -0.024874926 2.0779402 -0.9990901 -0.46978825 1.3738971 0.7546149 1.1391141 1.8102794 0.074749246 -0.24834788 1.0631648 -0.918017 1.8094125 0.2694216 -1.8008732 -1.0715126 0.9819056 0.15508042 -0.14580396 2.5160427 -2.105689 1.0561289 -2.757785 1.3838902 -0.36873585 1.5339222 -1.5052227 0.7729424 1.2660828 1.0391325 -1.9218647 -1.5816092 0.799279 1.1936045 0.9307194 -1.029512 -1.6863315 -1.1700702 0.6627454 1.303634 0.37052727 0.07097812 -0.0466858 -1.7613571 0.4479867 0.62762606 -1.6438425 0.017811596 1.7619172 0.6200534 -0.47693765 0.15673918 -0.27029103 -0.29957572 0.9025776 -0.056667063 0.26896212 -0.9916773 -0.049285203 -1.929632 -0.9323815 -0.87557644 -0.16298461 0.9776894 0.51310825 0.10536279 1.376617 -1.185481 -0.39317626 -0.45060828 1.091253 1.6475172 0.753848 -0.59661573 -0.9840556 -0.27880692 0.15688488 0.08432791 -1.9441764 1.1030935 0.26255792 -0.20881231 0.77062815 -0.33176786 0.8869283 0.14761908 0.6166936 0.24691139 3.0080137 -0.18795627 1.4336301 -1.0996904 -0.22181886 -2.6874552 0.42874748 -0.33073527 1.1006465 1.558093	Pentane-2,3-dione is an alpha-diketone that is pentane substituted at the 2- and 3-positions by oxo groups. It has a role as a flavouring agent. It is an alpha-diketone and a methyl ketone. It derives from a hydride of a pentane.
91861191	-9.922994 22.029354 11.621935 -5.238698 -2.6084764 -59.18095 6.4038296 -1.3510213 32.4946 14.405247 2.7823992 -14.653152 -26.505713 13.8559265 13.518821 -6.9301224 16.62988 -26.17462 -68.51696 34.90084 -18.27351 -48.550186 -35.142296 -16.771507 -23.350706 6.8571043 12.046935 20.712145 3.5100596 -20.730438 9.077424 -10.820375 6.8374696 28.06124 47.591938 3.7502449 -16.530333 31.986263 5.7068 1.7682925 -31.63667 15.172888 -2.0256135 1.6510311 -11.0720415 -0.40231124 -3.3073685 23.59891 -7.648647 61.372192 24.666027 -9.211509 30.489338 9.175135 43.56087 1.480901 -8.865105 33.789165 -11.0461645 -9.023266 16.800049 -23.049412 6.416485 21.123243 -21.144243 -0.1235635 18.43042 10.551088 -0.7977587 -20.061838 2.3857243 14.449667 -35.336254 10.297402 -1.7674916 -18.563744 -50.49905 31.81735 0.80520165 9.211802 -31.626371 -23.197327 -16.644308 10.694239 19.773598 -11.265948 25.936325 9.773837 27.818007 -7.271588 -3.2321446 -0.38014245 -1.4144653 14.893512 -6.791105 -8.321577 26.030218 6.786517 -3.9161646 -11.772687 31.10433 -3.4932134 -42.391624 -5.3953114 25.002735 9.26998 -9.370078 4.8590655 4.0217643 19.54125 -22.871305 15.422901 7.2930717 -5.053013 44.389946 -28.682653 -13.649359 18.760965 30.592422 25.379997 24.530853 11.686237 -34.00279 -10.948124 24.054647 -55.35693 48.665 28.649042 -35.411167 25.27179 1.1484534 17.329538 -44.01587 51.856983 63.4729 9.760745 11.671019 -9.840124 54.966717 40.356205 -23.997822 -2.5642197 9.6909275 17.053196 65.510124 -30.62145 -22.388687 49.988472 -35.836796 5.313738 20.458975 14.775971 -32.244675 13.499498 4.9840026 15.118504 56.368935 32.694885 60.322056 -13.629178 -56.47419 -0.5859257 -29.002514 -2.7261143 15.938191 -9.410943 82.09365 22.785488 -36.85321 1.594177 22.743652 33.277355 27.308996 -7.3885193 -11.654571 0.7228669 47.54632 44.700268 -12.373342 -9.497826 -29.935753 4.4435067 -31.07515 5.537556 4.819685 -7.436865 5.753048 -20.479172 14.116865 -0.4829585 22.858955 17.197866 9.751235 16.797573 3.7144556 22.186642 10.664637 4.389641 8.390122 6.6560807 0.7014253 -3.0299537 17.01417 40.53842 16.19668 -3.8073413 -1.9567244 0.2216776 -0.003772853 23.217524 8.802699 -7.9992895 -20.854263 -10.203201 -11.743535 25.470753 -9.840391 -1.9867538 17.36525 -14.746599 -4.735255 2.267219 -5.8488693 31.354645 -18.13858 -25.953741 -28.121105 15.470351 8.282947 19.905643 0.13593827 8.814896 4.668488 1.8693342 -2.9143198 3.233641 28.966873 -1.6711373 -44.373043 -21.965721 -5.543464 -0.69867134 -0.8134479 -9.665182 25.184032 4.3960595 3.1980124 -19.46836 -10.92821 -4.345403 14.290102 10.583229 -17.916407 17.636154 16.291048 21.531885 2.840064 -41.496105 -16.986927 10.65414 -19.008852 -22.122364 7.335811 -4.482857 6.2155013 -11.7807 21.055176 18.461033 33.617718 -11.263429 4.7564588 2.6713028 2.0456674 5.1656756 46.171967 41.26971 -7.671377 -20.13679 20.492 19.768679 -2.1086338 -3.9072628 8.973405 2.625187 30.709951 -26.961256 -17.705599 -7.8915567 36.53661 8.373655 21.61216 -22.805264 54.780617 -8.207101 10.686909 -50.72913 -9.655888 -11.38628 27.61239 14.309374	Beta-D-GalpNAc-(1->4)-[beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosyl residue has been glycosylated at position 4 by a 2-acetamido-beta-D-galactopyranosyl residue. It is a member of neuraminic acids and a heptasaccharide derivative.
5460709	1.6488615 1.8764323 1.0065613 -3.9374444 -1.5355906 -1.5011369 -1.7652764 3.5540025 -2.7922142 3.3781314 2.3153613 -2.4496024 1.2234286 -0.6280988 -1.3970376 -2.5214217 1.5696054 1.2354121 -3.0451658 0.25271904 -3.4388008 -1.5903537 -1.9806451 -6.0254693 -1.7163786 2.4939086 1.2196972 4.444722 -2.5558915 -2.9359922 -1.0933466 -3.2439291 -0.40773046 3.3204947 3.7037544 1.8966699 -1.5500734 6.8660893 -1.2275963 4.3756657 -1.2759304 -4.6501265 0.8970176 -0.033116862 -3.8181787 0.11243388 -1.2369833 0.5454747 -1.7161691 2.4254565 3.8604863 0.7127057 3.7561889 3.8552985 2.0613804 -1.5517755 0.65879893 0.0697985 0.19578046 -0.7120413 0.050501544 -3.6823711 -0.78814 6.038846 2.4054074 0.39948985 0.30081517 -1.5157465 3.3536072 -1.8335575 1.502589 0.26561064 -2.3306096 1.6663555 -1.9264274 -0.2298953 -1.8648411 2.3674786 1.2178344 1.4799621 -3.1064856 -1.9138756 -0.05986911 2.9216194 1.1340278 -0.09026672 -0.2534176 2.1919746 3.7964783 -1.9399779 -0.35788435 4.585413 2.222971 0.5908996 -0.5055945 -0.945786 0.8231341 -1.1444045 1.5822711 2.469942 2.836426 1.0852275 -2.858917 -1.0587472 -5.242491 2.274233 0.61404246 -0.89956164 2.4477491 3.1646101 -1.7974843 1.637154 -4.719562 -0.39053604 -0.90788066 -0.6001009 -0.71520907 0.06442997 2.8457954 4.314151 5.168898 0.8241472 -2.2083638 -0.9397584 1.1433192 -5.967629 1.9474659 3.5062106 -0.003073275 1.4763517 4.225625 -4.636612 -2.634027 1.2709403 2.7574663 -1.2217603 1.8885412 0.3673876 7.2209096 0.044371895 -2.9728696 0.39015865 0.6315642 3.2817633 4.9365396 -6.64427 -1.9829868 4.8896093 -4.3516665 1.2536306 0.04056406 0.084717646 -4.4724827 1.3813999 -0.38931346 0.7929352 2.0711849 5.3224177 6.9258094 -0.33742416 -5.4085255 2.3409636 -1.8134352 -3.771168 2.514495 -0.5151803 1.600986 4.1798987 -1.9808598 3.641198 1.0644467 2.4990118 -1.0183125 -0.48629913 -0.3879997 -0.7146687 6.1478767 1.7129179 -3.3624876 -4.4978294 2.3338823 0.538851 -1.3215225 1.1024299 4.2887583 0.9313178 -3.351872 0.27125075 1.9964191 3.9264395 3.2351108 6.1534824 -1.4825101 -0.40580392 -1.9200621 1.7444272 1.9955565 3.0393488 2.96585 0.3687741 -4.441351 -0.563695 2.671127 2.5606394 -0.8860241 -4.1535125 0.8291006 -0.34240377 0.58642125 0.96669805 -2.1597395 0.8935915 1.4360561 -4.4946814 1.8247546 -2.3892837 -3.2760592 -2.919474 4.1417127 -0.73958415 -0.89002097 4.144958 -2.6147401 3.504823 -8.999674 1.356644 -1.3797818 0.37131423 -3.5908475 2.275413 -0.43833235 -0.02727884 -1.2564242 -2.90842 1.5461123 0.30707383 5.5947614 -0.8092136 -1.5520486 -0.2626703 0.77493703 -1.0058651 1.6816696 -2.2148094 1.3279381 0.8239315 0.89050764 -0.48636413 -2.044598 3.2726119 3.3259685 0.36935478 -0.663514 0.6732488 1.3793062 -1.3161381 4.1264563 -4.141683 -2.6108577 -2.8831856 1.3868779 -2.6581874 -0.5965339 -3.0131807 0.4073719 0.9219448 1.028828 -2.4493682 3.6983073 -1.1831903 -3.874173 -0.87042373 2.531756 2.7608645 0.00016822666 3.3765087 0.1261709 0.32478184 1.8224792 -3.0674093 -4.7089896 -0.4739282 -2.601296 -1.8461908 3.4946609 0.42506623 0.008228168 -1.6180246 3.2397206 2.4216776 5.142322 1.5847913 3.424789 0.7960965 1.1502246 -2.3435237 2.3276029 0.20027506 2.331789 2.9903455	Dec-9-enoate is a medium-chain, unsaturated, straight-chain fatty acid anion and the conjugate base of dec-9-enoic acid (caproleic acid), arising from deprotonation of the carboxylic acid group. It is a medium-chain fatty acid anion, a straight-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a dec-9-enoic acid.
5893	3.056626 19.02776 1.338128 -1.4485581 8.030041 -26.378918 -5.035659 11.371837 11.491676 8.727649 7.3950267 -14.247996 -6.672221 14.794704 7.7931466 -6.0940137 5.809504 -4.0336127 -31.385384 13.289287 -11.20401 -13.387205 -19.277393 -6.1763005 -11.611363 3.0596337 -4.027213 10.37406 0.24645916 -14.008553 1.5311706 1.8959397 6.1770034 7.670405 18.67854 0.17664872 1.5166882 12.473422 4.5678205 -4.926107 -13.999915 6.9339004 -4.267383 -4.769509 -11.293797 0.88751256 5.476614 0.5600096 -1.420352 9.094974 15.135955 -5.7955685 9.313539 7.197597 14.338802 -4.2113667 -6.141638 -3.0309842 -10.79019 -7.167951 4.9456735 -7.353877 5.134684 6.757617 -9.090894 2.5398188 1.3763752 2.2935257 0.08643973 0.8112097 1.84726 4.3110094 -16.430159 4.31583 -1.4268265 -0.1145837 -18.24291 11.807839 2.4758801 7.8681726 -2.9938471 -9.735046 -1.9180369 5.152719 -2.5009894 0.086141765 13.439056 3.3181052 9.044139 -8.048293 -4.875736 -5.6596675 4.052549 -0.020400107 -4.92547 -2.6384618 10.887392 -1.9121884 -0.31054905 -3.5851364 7.3714595 1.9565432 -15.4289055 0.4941043 6.7906256 -0.3477083 7.432445 -2.4233375 4.5464606 12.565274 -8.5327425 1.0496596 -3.7231534 -4.4947977 20.638058 -5.367545 1.808965 1.8180187 14.925002 10.958333 15.3007145 -3.293437 -23.12872 0.37958705 11.061802 -20.585735 25.757217 11.003176 -4.8238993 13.605695 6.0235567 5.5202475 -16.837748 17.643896 29.27693 5.609573 8.049869 -4.5334816 18.537428 17.921797 -0.4996361 -1.7663264 6.717876 8.527976 25.787344 -10.626128 -6.748378 22.441263 -20.115025 3.5345497 18.709148 0.6613933 -24.060148 0.60014623 -4.198023 6.3557696 20.419527 13.254852 18.975733 -10.439184 -10.709605 -0.9250147 -17.960638 -3.6818655 7.814517 -11.794825 35.711163 7.9746895 -9.775519 -3.4189134 7.815161 4.171943 16.190882 -6.299672 1.7253708 -2.4245605 14.39594 4.0372963 3.0556102 2.8473554 -4.340707 -0.46068776 -7.3194113 -8.049572 10.878306 -4.166948 -1.7108052 -6.5596275 -0.43959555 -7.1411405 19.061247 3.6689754 1.0781661 1.246795 -6.6078057 5.6639256 1.1261641 -5.034685 -2.4588885 -1.3469257 -1.884695 -10.76801 8.611685 15.262424 7.8887196 4.1652904 1.8300653 -6.128015 9.664007 12.292096 2.9227624 5.3914313 -3.19633 6.3329105 -1.505817 11.919743 0.45820254 8.876207 8.171248 -6.5374436 -1.5572263 -17.390762 -7.2925563 5.0194983 -8.339087 -11.610274 -6.7521296 -5.2036443 7.628887 -4.611199 0.92822695 9.709501 0.28034407 0.9463002 -4.6521297 0.57147706 12.15766 -3.1189356 -7.02146 -6.3090515 0.74172187 -8.212933 -8.138254 -0.73998034 8.6301775 -2.566618 3.3651626 -6.933921 -2.0997796 -3.9864926 7.608337 9.249219 4.309594 2.781024 3.8997436 13.884566 -2.0103064 -20.203653 -6.8811755 -4.3041477 -7.8009386 -6.7381415 -2.0473132 1.9475935 2.3662517 -5.0557094 3.5394053 6.7716484 2.900962 0.026425928 1.3222152 6.1979895 9.999364 -1.072538 20.920229 7.9735837 3.5376773 -7.8168325 0.072135985 6.202359 5.055462 -10.475174 -4.3018312 0.47591427 7.262995 -14.460017 0.093679495 -9.042137 6.4101844 -4.6264873 6.8832 -4.4506702 14.505339 -5.123863 5.451656 -12.953702 -4.527368 3.0333707 5.6508713 7.511799	NAD(+) is the oxidised form of nicotinamide adenine dinucleotide found in all living cells. In metabolism, NAD(+) is involved in redox reactions, carrying electrons from one reaction to another. It has a role as an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a NAD(P)(+) and a NAD. It derives from a deamido-NAD(+). It is a conjugate acid of a NAD zwitterion and a NAD(1-).
49935	-0.0534724 0.5625922 -0.10693861 -0.44547912 1.3086267 -3.0380037 -1.0692664 1.5488738 -1.4083469 1.9490108 3.494067 -3.3914294 -0.92540836 0.6488725 1.3051432 -2.822209 -0.7788255 -0.35110268 -3.6580813 1.3836828 -3.6193697 -1.4973489 -0.30058008 -2.7437296 0.0322828 0.490421 0.20115826 1.8009896 -3.3605206 -1.7022746 -1.2569371 -0.77681935 -1.0085034 3.3759315 1.0944515 2.1828516 -1.1954659 3.8467054 -1.0157169 0.4987893 -0.99780256 -1.5390776 1.6268876 1.0576841 -3.239694 0.65695983 1.4660658 -0.47498268 -0.53820014 3.0738063 0.8406125 1.9316275 2.2272155 2.0918357 -0.7403294 0.6947967 -0.9652139 0.36035693 -0.9758735 -1.9538504 0.9251621 -1.6227461 0.6944155 1.845147 -0.8781863 0.3567176 0.05416651 -0.59457916 0.9498208 0.3089439 1.0864913 -1.4191436 -0.6790847 0.43246692 -0.58101404 -1.5914979 -1.2902164 3.2862117 1.78226 2.0403626 0.49148136 -1.1254647 -0.82707304 2.5524824 0.12493458 -0.60762626 -1.3898981 1.0417655 3.1978598 -0.4278025 0.77798957 0.73136 -1.0077161 0.6105211 0.40354383 0.66565967 2.520498 -1.0609429 0.5041131 2.1703098 -1.818073 1.4148114 -2.6220984 1.4833126 -1.1484262 1.2667931 -0.88873917 -0.45846486 0.77083504 1.9035683 -4.8613296 0.80532837 -0.58881307 -1.8531504 0.45045844 0.18498102 0.39306644 1.7276174 -0.3740592 4.7527547 3.296095 0.97698784 -2.4132032 -2.251689 1.621665 -2.1508296 3.059778 0.39312452 0.48952284 2.03317 3.1615815 -1.6843705 -0.78825736 2.2874272 1.2586123 -0.7484177 2.8708973 -0.2897402 2.873181 1.1669225 -3.0270867 0.15121083 0.35043934 0.28681526 4.220837 -1.8514788 -2.7027707 2.8028333 -0.8556366 0.3717767 1.7222772 -1.9158841 0.44787398 -0.6063228 -0.921393 0.40107226 1.587239 1.0431781 3.2165995 0.03941196 -1.5789372 0.20076945 -3.0500805 0.048761893 1.6465566 -0.59106976 1.9689263 0.9841167 -2.4044971 0.60962695 2.610552 2.6471415 0.75710917 0.42978773 -1.0312623 1.1950606 4.3547263 3.2579722 -2.3677597 -2.7233899 -0.07996942 2.9743955 -1.7472 0.8327942 1.9504281 2.114913 0.19347218 0.36581594 1.2131431 1.3318696 1.5594798 3.896185 1.1076214 1.2468495 -0.014761537 -0.63056403 2.2393553 1.5392207 0.07511296 -0.16697833 -1.6179262 -3.1029897 2.4119935 2.5387614 0.5294888 0.8175553 -0.31807587 0.45987344 0.40854698 2.4395945 -2.162389 0.101715624 0.18989848 -0.9409628 1.3994336 0.010179438 -0.8334589 -1.6202338 -0.659562 -1.2757756 -2.243801 0.96450007 -2.448836 1.5572999 -2.3942146 -1.6587659 -1.057986 1.6119328 -0.055907287 1.3864359 -0.3620606 2.1115859 -0.64283913 0.008388203 0.31789577 0.40624383 2.7174962 0.21650903 -2.4511225 -0.66810167 -0.17106755 -0.5972447 0.15010104 0.14617917 -0.43879908 0.9042789 3.0860977 -1.4174254 -1.9184703 0.3650343 1.0655425 1.3242217 0.6993917 0.40396494 -1.084817 -1.1467284 1.1402016 -1.354439 -1.3519931 -1.3740057 1.5124936 -1.5205681 0.22268698 0.092071384 1.1530758 -1.2763848 0.9453539 -0.086550266 1.6959234 1.0381289 -0.16580452 -1.8699876 0.18887416 2.329863 2.3555317 1.2655163 -0.62683594 -1.2093887 2.9125452 -1.7129725 -2.316257 -0.6319902 -0.76274383 1.216436 4.9352646 -1.3752838 2.1023424 -0.24325027 3.8182178 1.7783787 4.1302876 -1.1508737 3.195906 -1.0825253 -0.015126333 -2.3660052 -0.42223185 0.40727478 2.6067905 1.7182705	Butane-1-sulfonic acid is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is butyl. It is a conjugate acid of a butane-1-sulfonate.
11592643	0.15027526 11.93031 1.1691954 -1.940619 -1.0126826 -22.127338 -5.8777604 0.6255647 10.703191 4.6660757 4.7561617 -11.073584 -8.56958 20.846125 8.525635 -1.7056751 11.938052 -6.182865 -30.447014 14.017633 -6.73396 -16.929956 -12.014209 -8.901666 -11.130901 2.4208677 0.67696655 15.507999 0.70475435 -5.4942684 5.550929 -2.3959997 8.408142 11.912115 18.92476 0.9378325 -2.0979853 9.851929 0.49096957 -4.612174 -12.176296 5.947971 0.63629764 -4.5584116 0.7204751 -6.4179406 7.023162 -0.880988 1.7688217 20.716736 11.53264 -5.920029 11.926407 3.34093 11.780748 2.811749 -8.489684 3.6983693 -6.1475797 -2.2120736 3.2168994 -8.9019 -5.276348 10.400762 -3.9807863 -3.6217208 3.9810145 8.043851 -1.0228593 -5.378379 0.70376563 3.1283848 -6.9822974 4.042728 2.0714128 -8.48743 -18.694565 20.412035 5.716204 6.01874 -5.949664 -9.393566 -1.9276304 1.5177903 3.1897225 -4.7591352 6.843411 -3.9883447 15.537138 -7.5723886 -1.7863761 -5.2954397 -0.78299004 1.2805715 -1.1730297 -1.9097326 8.093717 5.2225003 -1.9539149 -4.7398005 7.636218 -10.099168 -18.103777 -1.7309737 13.259646 8.274219 -0.29560488 -2.9986 3.7398436 2.7870286 -8.24717 4.6107535 2.8075895 -4.939042 20.63331 -13.882309 -3.6820614 1.6528947 13.090767 11.415156 11.610972 3.6594536 -14.410407 -5.17182 12.612769 -25.283184 19.834917 8.048322 -15.365761 10.734981 1.5370417 5.931889 -17.325047 13.828891 28.36025 8.026096 5.5264983 -3.599529 13.191153 18.68758 -8.845858 -0.504544 2.4030833 7.537521 24.745413 -9.814478 -8.451566 14.9845085 -17.429234 3.301044 13.822426 -0.053696077 -21.013855 5.61355 -2.819425 4.53316 20.623697 8.86395 15.517657 -12.150711 -18.947412 1.8437383 -7.4307775 -5.676888 8.618485 -3.3432024 32.92481 12.987003 -11.577397 -5.2095356 5.027388 10.409082 12.556247 -3.940905 -3.4569986 -0.44616082 11.215176 11.909851 -3.8566082 4.161829 -7.0124936 2.0955777 -16.239473 -4.000197 3.268072 -5.5744605 0.14861079 -6.847145 4.014596 -0.8365269 8.287851 3.4526167 1.5273855 5.8294315 -4.4655385 5.073075 3.9803185 -3.2613993 1.9555266 2.7349234 4.070692 -6.998795 6.505035 15.72935 6.3086395 -1.0109357 -4.188858 -2.5003304 5.1836705 9.45014 0.30930957 1.6944835 -7.007506 -6.555595 -3.2434819 9.715611 1.0280659 3.167272 3.7790453 -8.963261 1.8911257 -12.74212 -5.3816853 6.989614 -7.5434775 -12.091321 -2.839803 -1.9648405 7.259835 -0.3200708 6.6818295 7.703311 7.209338 1.8246261 -3.8029318 -0.4100062 6.8914948 0.76404965 -10.490717 -7.815888 -4.5692596 -11.330725 -8.645785 -0.92262566 8.207731 0.8119886 4.288346 -4.804188 -5.1599636 -3.8029816 4.5537677 9.466046 -1.5567873 4.538398 4.537749 8.603459 4.939086 -18.670782 -6.663266 -1.8935056 -10.263532 -7.64442 -0.957306 2.7748322 -6.9934797 -3.6464295 4.4207463 2.6656802 8.080536 4.6717486 3.8798447 -2.822468 2.7862773 8.146118 22.070807 9.970315 5.4326944 -0.8554644 4.7274103 3.962774 -11.198151 -8.690213 -5.760629 7.9333754 11.592278 -13.163544 -6.2339067 -5.590611 17.144186 3.3580608 2.855911 -3.469496 24.3653 -2.1939688 4.8218217 -18.495712 1.9894581 -5.843078 6.2527432 9.521713	Abacopterin D is an organic heterotetracyclic compound that is (2R,3S,4S,4aR,8R,10S,13aS)-3,4,8-trihydroxy-2-(hydroxymethyl)-10-(4-methoxyphenyl)-12-methyl-3,4,4a,9,10,13a-hexahydro-2H,6H,8H-pyrano[3',2':2,3][1,4]dioxepino[6,5-g]chromen-7-ol substituted at position 7 by a beta-D-glucosyl group. A natural product found in Abacopteris penangiana. It has a role as a metabolite. It is an organic heterotetracyclic compound, a polycyclic ether, a glycoside and a monosaccharide derivative. It derives from a (2S)-flavan-4-ol and a beta-D-glucose.
160679	-1.0446112 3.3681183 -1.5468402 -0.9483417 1.2850982 -3.1464038 -4.7432127 0.8617656 -0.18910545 2.4585872 3.3554034 -4.2289033 0.07281072 5.029086 1.6260058 -0.6457855 0.46415555 0.1940892 -6.018831 2.2675545 -1.3930073 -0.3580637 -0.7224957 -1.4109445 -1.9741524 -0.35123155 -2.060975 3.2041643 -0.3078769 -2.2557878 1.327475 0.9720675 1.0036435 2.5798838 2.0338876 1.2995108 0.5631237 1.1013297 1.64201 -2.5485837 -0.14550507 2.141499 -1.0365778 -1.4484068 -1.5876342 -2.6527226 2.616109 -2.0675123 0.89949876 1.373421 2.425098 -0.87694466 1.4177213 1.5181637 -0.08672507 0.041376434 -0.6460473 -2.1545522 -2.257052 -1.6958604 -0.32324386 -1.0090542 0.16090378 1.6863115 -1.1885536 -1.5283118 -0.15213901 0.49901703 -0.36644536 2.249141 -0.012383506 0.108560875 -2.9077897 -0.07484409 -1.1968201 1.1671759 -3.053346 3.5623996 2.17585 2.9485373 0.15576266 -1.9560101 1.1086261 0.6763369 -1.1735259 0.27303144 0.2553186 -0.7595823 3.0449107 -2.0720315 -2.2225053 -3.1096237 0.7678545 0.02491656 0.33884954 0.5026289 0.105789416 -0.040390387 -0.396524 -0.65873444 -0.81523275 -1.6340296 -1.9538511 -1.2278756 1.1664534 0.7124357 1.3888607 -2.0036292 0.51373553 1.8468343 -2.4441538 -1.6831588 -3.181054 -1.9184896 4.4335294 -1.1456984 1.9771546 1.3402951 1.995343 1.4725881 2.480306 -1.3733363 -3.4928713 -0.17415379 3.6579227 -1.9873186 5.2600307 1.5967588 -1.0424216 2.30216 1.6011523 0.77432495 -3.6610942 1.7616472 4.318443 1.1596396 -0.2361312 -0.63826317 2.5311952 2.9344413 -0.2683267 -0.9101094 -0.79658127 1.672559 3.755337 -2.5687623 -1.3548597 2.2898684 -4.3067746 0.99602383 3.976184 -1.0521916 -5.416963 0.6219 -1.0585003 0.79730165 2.1568546 0.95865595 2.0090756 -3.950338 -0.4597728 -1.2392764 -2.9079885 -0.98792285 2.2701488 -2.3637815 5.453363 2.4019995 -0.07907584 -0.4797668 1.0506762 -1.7786425 3.2652287 -1.0241164 1.994647 -1.4723088 1.2749634 -0.56847566 0.14406784 0.52269053 1.2060285 -0.7697469 -0.009568339 -2.0457513 3.3888047 -0.56877315 -1.8913152 0.9368169 0.19021815 -0.9716692 4.3270984 -1.4586388 -0.5761081 -1.0283211 -1.6714382 -0.1299015 -0.6721441 -2.2402987 0.41969803 -1.1742967 1.5745275 -2.6147244 1.4069026 1.9000945 0.71368265 1.5460906 -0.23678325 -1.2046645 3.8942635 1.3261832 -0.8626227 3.2034438 1.9455079 3.4636607 1.1406306 2.8135808 0.40899253 3.3529375 -0.84257936 -0.9870931 1.4531887 -7.9924903 -2.4578028 -0.17597303 -3.2615216 -0.33831012 2.5647147 -2.7009451 1.3148869 -2.3513875 0.29573694 4.1550713 0.012515336 -1.4486178 -0.4321992 1.74319 0.5692413 -0.33442602 1.379553 -0.49509907 1.098821 -2.7922134 -1.6226861 -0.1581504 0.13656783 -0.6331179 1.8597665 -0.6154749 -0.15697251 -0.19734249 0.9543058 1.1975406 3.0175252 -0.11977946 -0.4703253 2.0273929 0.46093947 -3.3550107 -0.41477525 -2.006319 -1.2490852 -0.65903175 -2.71284 2.8040705 -1.0852758 -0.23448029 -1.8675976 1.0968597 -0.36193234 2.093415 -0.08726398 0.31007373 1.8735323 1.7925072 5.1058283 -2.010121 3.1049528 -0.031948753 0.10613238 0.035514016 -1.2155508 -2.815999 -1.3146896 2.2567046 1.6346211 -2.0148685 2.0550623 -1.2145517 -0.023778483 -2.4046621 0.820973 -0.21240784 2.6114728 -2.1866598 0.44126785 -2.3771136 -0.30769852 1.1182834 -0.63527554 1.071932	2-O-methylcytosine is pyrimidine substituted with a methoxy group at position C-2 and an amine group at C-4. It has a role as a metabolite. It is an aminopyrimidine, an aromatic ether and a methylcytosine. It derives from a cytosine.
52952436	3.183297 4.346173 -3.467413 -1.2651529 -5.495908 -5.044909 -5.712087 0.41734558 3.987607 8.190675 9.077195 -7.1704774 -2.2097244 12.125301 4.8556046 -3.2822516 12.652285 -1.6640611 -12.390003 2.4218118 -1.9395223 -15.239532 -6.576824 2.5481212 -5.837839 -0.03185518 -1.4140774 13.009578 -0.11727651 -8.317991 0.35962093 -1.2775546 -1.5494425 6.543025 8.239158 1.7359285 -1.1605008 5.201895 -2.5461814 -2.5041862 -2.4110546 6.448082 11.958094 -8.541149 -3.5920463 -3.9488437 0.14490615 0.06360997 -0.17525783 4.9443417 7.629424 -6.0331903 6.6691537 2.7625167 1.6406437 7.8875327 -2.8631825 2.3173587 -2.5101998 -1.7821991 9.38075 -5.117902 -4.134348 9.524603 -5.139544 -2.441436 6.2160335 6.255271 1.5486646 -1.9489425 -5.9752254 1.0292603 -9.864571 -0.06721224 4.1970167 -3.9063065 -2.2906299 10.451644 4.336673 7.3846555 -1.9591094 -2.3477356 -0.31575698 8.631207 1.7327499 -5.8097606 2.6548705 -5.1516047 10.334576 -3.9433575 2.8409898 -0.9606374 -2.0311089 0.34706676 -2.011829 5.478936 2.9432693 4.8533263 -6.3587317 -5.829898 -1.4672291 -11.051912 -6.9451137 -0.015127614 7.014655 5.6636353 -2.91506 -12.155403 -3.0761454 8.45492 -9.347305 2.5171301 -0.3166241 -2.2049673 7.6640773 -2.7649763 0.9431974 -2.946386 5.4400196 8.190103 3.1998055 1.14064 -3.4724789 -2.515958 9.536027 -12.738183 10.696414 2.9161763 -2.297708 9.481204 3.8701031 1.3202355 -7.0489326 2.4183822 10.420478 5.748523 3.0646384 4.197255 8.011158 10.435125 -3.8051038 -1.6419481 -1.909308 4.1331944 4.8144913 -6.898485 -7.346052 3.0622282 -4.474133 -3.676706 -2.2758818 -3.9816022 -10.858509 1.799516 2.656636 -1.7350773 5.09342 3.9644973 6.6713996 -5.723967 -3.9646306 3.9754114 -3.4650874 -5.336422 -6.5714917 0.52634245 11.19106 4.906731 -12.680822 -5.3873816 3.20523 9.154799 0.9592672 2.0783226 -1.953851 -5.126822 -0.6295532 6.1512566 -2.198277 2.4580894 -1.6831084 4.377052 -10.486425 -3.081556 2.897068 -0.21496415 -12.378186 6.0487266 2.8186939 1.91847 7.8193464 3.8836548 2.4492319 -4.165325 5.1945076 -1.2968411 10.207266 -0.20604745 0.16257831 3.2658477 -0.73452336 -2.900679 2.2913303 9.469009 0.6177811 4.6389976 7.8129153 -2.0638855 5.3902826 4.899745 -0.6583067 2.8243122 -3.271621 -8.642802 3.7715285 0.580963 -1.6349666 -0.9725407 -0.020690324 2.306181 5.028505 -7.4234548 -5.308827 -0.63345003 -1.3070003 -7.4735055 0.4392365 2.4492993 3.4835174 3.7576256 1.9500942 5.8785043 3.411237 -6.2490335 0.72490823 2.7943075 4.951801 -2.1904767 -3.387279 -11.395734 -4.3848467 2.4928703 -6.839295 2.8494353 -6.4902844 -5.1604285 0.48608807 4.561946 -6.0586944 -6.9374785 2.7417948 2.858566 -4.5157213 -0.8094359 -0.710075 6.893017 4.7013135 -1.8922479 2.863741 -1.4879512 -6.300837 -0.5847062 -6.072371 2.5453162 -5.072001 -4.4586506 1.1846892 -0.67177737 3.1753588 -2.7056153 3.2803042 -3.1153393 -2.4294305 11.371234 7.0878253 -1.7548105 -0.23797302 5.175723 -0.63103884 -5.436567 -12.011952 -4.157321 -0.4565318 4.3374 1.819708 -4.1010633 -8.784092 2.3322923 8.898119 3.9244072 5.4408555 -0.0050511276 14.314214 3.5597067 -4.3057475 -11.834858 5.0984025 -3.0220098 0.5815368 7.96328	Alpha-nimolactone is an acetate ester, a gamma-lactone, a cyclic terpene ketone, an enone, a limonoid and an organic heterotetracyclic compound. It has a role as a plant metabolite.
6419712	-0.9614053 13.114555 1.6121898 1.1877763 2.56681 -23.332151 2.4866838 6.31052 13.960967 4.127106 3.6251516 -8.409593 -7.033827 11.979746 3.363526 -3.340463 6.2653694 -4.602149 -26.944548 14.359302 -9.785675 -15.622063 -14.340003 -5.9698124 -10.381709 0.41859868 0.7348767 9.169765 -1.3332337 -9.2523 0.41970378 -0.86377174 5.1032906 9.738844 18.011702 2.8064926 0.26985508 9.805807 0.9180878 -2.663689 -9.245528 7.37429 -2.4980428 -3.6590798 -9.400237 0.5050717 2.8937259 5.003989 -0.2974621 13.749124 13.54146 -3.8324184 8.67678 5.4837184 14.642969 -4.159314 -4.1260366 2.5102575 -7.75441 -4.7363515 3.9956484 -5.7321467 5.6091595 8.057251 -7.6703715 2.2179546 3.9368236 4.555455 3.5508654 -5.0783377 3.2952507 6.5031705 -14.603722 5.961952 -0.4669894 -3.647463 -18.571724 12.523157 1.7080666 4.525665 -7.7190685 -10.63714 -2.7924972 3.372166 0.9392252 -2.8643544 12.766209 4.781954 10.165038 -6.805182 -2.7306232 -2.1148374 3.5437365 4.230391 -5.3660545 -1.792227 12.012259 -0.540458 2.2389655 -3.0163414 8.320924 3.1007254 -16.544687 -2.1668024 7.442212 0.6567005 1.7621049 -0.79077685 3.0606904 11.383344 -10.979425 -0.49550968 -0.7200183 -1.6966721 16.495476 -6.9793825 -2.4617958 1.8971257 11.907979 8.871624 11.552806 1.1395687 -19.556152 -3.365953 9.322219 -18.768198 21.42081 11.36268 -7.3091025 14.019035 4.121768 5.8602924 -16.82495 17.238314 26.553741 2.7472847 10.095493 -0.69857407 18.953491 17.34098 -2.6079638 -2.5188296 3.3310907 7.939776 26.067196 -9.1974745 -6.0768595 21.640146 -15.374247 2.2506425 13.095254 3.3724582 -20.12976 1.9755573 -0.8986696 6.308228 20.227268 12.82393 19.121677 -8.102378 -15.476661 0.81567585 -18.247723 -2.9290988 6.199325 -8.271288 31.140444 8.121087 -13.366946 -2.4036372 8.929969 10.616459 11.83822 -4.89015 -2.0476668 -2.9031467 18.488401 10.648653 1.810976 2.8913486 -7.6674294 0.72959197 -9.625696 -0.7082914 5.9535537 -4.4818163 1.9456083 -7.0034266 2.3683653 -4.882395 11.60555 6.498757 5.0464025 1.8273649 -2.754918 9.096653 4.3730326 -2.3706043 -3.6477003 0.6471293 -4.378642 -6.6617966 8.043583 14.321434 7.827446 3.7966306 0.2540347 -2.9396937 4.716465 10.403818 4.6779103 -0.17476359 -6.033444 1.6353335 -3.238894 8.304424 -2.3359857 4.1888676 7.3050456 -5.3300414 -4.6230454 -7.7880955 -4.568646 7.037412 -6.5016756 -10.958176 -9.1311245 0.44699705 3.4196563 -0.45750523 0.44113755 6.1284013 0.77224976 2.5655167 -5.25102 -1.2774613 12.142628 -1.6152164 -11.047719 -6.5504284 0.5719177 -4.2783737 -4.345064 -3.760976 9.541443 -0.820952 2.0808778 -6.8133903 -2.4350839 -2.1205978 7.770991 5.815208 -1.2319239 4.3441434 3.6776114 10.456382 -0.47640774 -17.009533 -6.596595 2.425859 -6.0866566 -5.49244 -1.3139077 -0.25313097 1.4207613 -5.0167503 6.28385 3.6193469 7.0238857 -2.7500484 2.2757149 2.7945542 4.5414343 -2.6731124 17.415682 13.3568325 -0.4675179 -9.976753 3.895469 5.965604 1.2109547 -6.856928 -3.3347094 0.7733386 9.129241 -11.986662 -4.0111675 -6.41814 11.006632 1.1555423 4.591543 -8.178016 18.376068 -5.460684 3.554393 -13.613385 -5.480143 -1.2733293 7.2204127 6.6893134	UDP-N-acetyl-D-galactosamine is a UDP-sugar having N-acetyl-D-galactosamine as the sugar component. It derives from an UDP-D-galactosamine. It is a conjugate acid of an UDP-N-acetyl-D-galactosamine(2-).
118797924	6.66764 19.982548 6.210946 -12.94325 0.41399705 -21.474663 -7.8449187 7.4013443 -7.6919737 12.843057 18.814716 -15.623012 2.5163553 2.9337676 1.9397814 -7.0446506 8.825519 10.440634 -33.26609 7.3756022 -8.931767 -11.054505 -2.599915 -23.611288 -13.975875 13.723579 3.1299875 24.263052 -10.412991 -14.338874 1.540509 -10.33445 -4.3002477 14.609685 31.053648 12.792361 -5.8399706 27.650011 -1.1805114 11.8494005 -6.3460093 -16.752186 -5.923996 -7.485783 -22.505827 4.040658 -2.3113327 8.964939 -5.2579618 19.623072 21.62897 8.990394 18.483328 11.443555 16.36033 -14.379807 -2.455625 3.5627096 -2.8672616 -9.700118 1.376012 -24.83007 1.6165501 29.733154 5.450543 2.9087014 3.511745 -0.36224428 10.740436 -15.081117 4.671057 -0.22320223 -16.09671 11.254067 -2.9648933 2.8619015 -13.992091 21.6958 7.0282397 6.190638 -14.382316 -4.8757358 0.75640076 19.125956 4.9726686 -1.0905696 8.697065 5.4505444 27.853184 -18.459318 4.8573294 7.410411 15.758798 -3.3264902 -3.2965095 -3.8207655 9.20711 0.8388054 10.765687 9.279665 15.442204 7.302433 -17.779596 -2.843186 -13.738922 11.202203 2.1700249 2.1065207 10.036847 19.554398 -13.924635 8.152938 -18.691896 -6.821305 6.5710015 -1.0076987 -12.996345 13.773932 18.919998 21.211195 31.428131 4.381514 -9.760386 -1.5921886 16.325455 -44.18209 25.404913 30.782255 -9.868106 24.498287 22.363924 -12.223565 -14.305471 14.217548 28.643574 -5.6093307 11.6666155 1.5706772 32.59228 12.565223 -13.034196 1.3227415 4.1281347 9.88552 31.063957 -34.75371 -12.07673 29.513834 -24.351309 1.6484259 8.572268 0.63189524 -24.002449 6.3214645 -8.054778 9.326128 16.708496 25.30016 40.189423 -8.636142 -30.8292 9.868568 -12.991094 -12.787592 19.6741 -0.11089851 23.216732 23.224934 -15.469222 13.280243 11.531411 22.732252 1.4271699 4.354454 -3.8973053 2.101589 32.22972 12.755697 -20.018005 -16.94498 -3.5694907 4.788227 -13.903943 1.4829017 15.864383 5.3269806 -2.1074731 -4.7085433 10.737498 14.0630865 6.867943 29.442602 1.361271 -1.2677528 2.8757496 10.474835 10.14501 12.422658 9.522016 5.307287 -8.646964 0.29980528 10.026915 9.36866 9.419485 -10.750094 0.8714193 -3.483415 5.017654 4.9063 -7.901379 1.6742762 8.873126 -19.621277 0.9887629 -1.4261074 -6.5501523 -7.4709616 21.841198 -10.85162 -9.808335 14.401516 -12.692964 14.090142 -37.13412 2.0975702 -18.323952 -0.15405026 -8.476043 12.723687 8.823227 6.634415 -6.3854113 -10.033974 2.4460754 1.6050977 30.307457 -4.2700706 -18.497326 -8.522199 -5.929864 -4.357689 4.5712094 -6.0338473 8.228865 8.827067 -0.8346432 -5.21481 -7.921859 20.151098 16.653418 0.8503214 -5.2159853 5.8531723 10.831077 -3.2789242 15.634861 -19.566412 -18.185177 -6.2968507 3.4482083 -12.822101 -2.9834015 -8.963995 12.034679 0.21061836 10.4681225 -8.941711 19.860014 -7.7811503 -10.676029 -4.452367 2.3988383 2.9678407 7.424295 34.634575 -6.917181 -9.821241 19.457813 -6.208289 -9.308772 2.491605 -8.801669 -1.5087992 21.103754 8.870718 2.100101 -12.770621 17.422436 14.521811 14.37398 0.3735881 20.316822 -3.0085592 11.056025 -14.682329 6.715666 -0.64161754 8.857969 9.188183	1-[(10Z,13Z,16Z)-docosatrienoyl]-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (10Z,13Z,16Z)-docosatrienoyl and linoleoyl respectively. It has a role as a human metabolite. It derives from a (10Z,13Z,16Z)-docosatrienoic acid and a linoleic acid.
5281166	1.4052106 4.0858197 -1.601243 -1.3762165 -1.505343 -2.3842428 -3.5351863 -0.50386167 -4.181901 3.8144946 4.69425 -4.5684114 0.3392498 3.813232 -0.08637522 -0.7822017 4.2530007 1.3141291 -5.8736596 3.0705814 -2.3387027 -3.098552 -1.7338071 -3.4138546 -2.759698 3.1353047 0.4131146 7.5455327 -0.2153673 -3.4555233 0.08534211 -2.6974437 -0.8830891 3.7350647 6.2694483 2.4952478 -1.1608555 4.0462885 -0.94377756 2.6771772 -2.5556579 -2.0584025 1.4173824 -0.8465818 -3.457075 -0.6170477 1.071617 -0.5412486 -0.88480234 3.4638982 3.6438456 0.74891686 2.9831994 2.3630652 1.4446049 0.6655717 -0.3124688 0.30468637 -1.280086 -1.5590712 0.12607856 -4.0510077 -1.0070895 5.7766027 0.35715964 -0.976779 2.458534 2.4840193 2.4579787 -4.233138 0.41155934 0.52850366 -1.4830298 -1.1994687 2.3809474 -1.6740313 -2.3476853 5.6546664 2.1705666 1.6334282 -1.4052682 -2.1704276 0.6922719 4.6919413 1.9219114 -1.3468347 -0.5101286 -1.2870308 5.9237666 -5.9774427 1.5490236 1.5963906 2.3324914 -0.6756219 -2.6516752 1.740681 -1.7608706 0.64571 -0.15211248 -1.4013456 0.94223464 -2.7465158 -4.7403536 -0.7840878 1.0085818 2.0135946 -2.0253866 -1.718307 -0.92536795 5.152323 -3.0624979 -1.5167409 -3.931025 -2.0330951 1.6099329 -0.38604683 -1.1643604 2.4217339 3.1001394 3.7291243 4.1251574 0.7243374 -1.609201 -1.4040135 4.613822 -8.269172 6.355818 5.226627 -2.6902502 5.0557017 4.655859 -1.6908935 -4.2198834 1.9650751 5.438895 0.87975746 4.5790114 2.1368384 6.6783357 4.3452005 -1.1526856 -1.2141764 0.17932439 3.8714943 3.52097 -4.031539 -1.9617072 4.8900886 -3.1598876 -0.3347275 -0.20713496 -0.7208245 -6.8683825 -0.30987328 -0.9763141 -0.558715 3.7387047 2.6402292 6.505643 -3.5779548 -6.889716 2.6987681 -3.0959888 -3.3039033 1.1701286 -2.3576264 4.441188 4.0127196 -3.3226197 0.7713572 -0.7315838 3.232996 1.5323342 1.442168 -0.66541624 -0.29527003 3.1180525 3.6669793 -1.9176389 0.50853497 0.6963647 1.5199715 -4.1876645 0.35711062 4.4760976 -0.8250506 -1.6205776 0.21275389 1.8817492 2.6715932 2.3009095 3.9585896 2.608107 -0.89970815 -0.32475933 2.9871519 4.218438 1.7890466 1.8670362 1.0400422 -0.1964019 -0.6281045 1.9278907 3.1589746 1.8273953 -0.121621236 1.4676654 -1.7055261 -0.023585282 0.74912626 0.6874099 0.76359415 2.9882812 -4.273407 3.3930395 -0.5134395 -0.52343476 -4.671627 -0.0014944077 -1.3877428 0.5266235 1.3470833 -3.6820881 3.1861212 -5.06578 -0.41591626 -2.8380346 -0.3476136 -3.8526602 -0.44390926 2.430501 -1.2256624 -0.13336283 -1.9131006 0.58238494 1.1010168 4.685009 -0.98179454 -3.2065074 -2.9771771 -2.320937 -1.9987428 -2.1214108 0.62773454 -0.34465343 -1.0636815 0.050333768 1.1968116 -2.0329657 1.1983585 6.108688 1.54263 -2.7441034 1.5434316 1.3682649 -0.45975888 5.8996162 -1.8531879 -3.3683412 -2.4178965 0.03205186 -3.186977 -3.1612246 -0.6716553 -2.082444 -0.18314587 2.4265242 -2.3811445 4.240554 -1.0047176 -2.6119652 -0.955011 0.21320173 1.6606423 1.7113147 2.8367834 -0.9508616 -0.944209 0.4811141 -3.73652 -5.465422 0.8569675 0.13657734 1.2301182 2.7961755 -0.7724316 -1.5241466 -1.8545457 4.902592 2.1301312 1.2300495 -2.1003182 5.6257997 -1.1246191 0.62716454 -4.0646544 2.1824927 -1.3412999 0.95361394 3.4675422	Jasmonic acid is an oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring. It has a role as a plant metabolite and a member of jasmonates. It is a conjugate acid of a jasmonate(1-). It is an enantiomer of a (+)-jasmonic acid.
86290119	-2.6222181 8.396281 -3.1077862 -10.601211 1.6101601 -12.57336 -18.539948 10.868009 -5.1165733 6.5434904 19.413128 -17.875977 1.8258028 12.577431 3.5610428 -6.31467 10.929487 5.093831 -24.928635 8.085771 -11.106414 -12.10828 -8.816245 -13.391547 -5.6266565 3.2416255 -3.337853 22.986958 -7.52335 -18.366161 0.21400222 -4.8761 5.7468534 10.144158 6.9322357 9.050869 8.412306 9.484052 0.41056275 0.19831824 -8.863638 3.0270576 13.657011 -10.152193 -13.537074 -3.2360578 9.551838 -8.298228 -3.9677618 3.7817473 13.616614 -1.2840389 11.270053 7.4767175 -1.0483242 8.150429 -7.1565075 -2.3320918 -8.370652 -1.3826611 4.7959533 -8.689073 1.9932001 18.007433 -7.346253 0.6422715 3.1993332 4.3653193 3.0199835 1.084024 -3.7142434 3.0683055 -10.549028 1.1009252 -3.5045736 -0.0011881292 -5.7602644 13.366396 13.24113 17.000189 -0.8969224 -5.627701 4.474845 8.621199 -1.9520941 -6.539691 2.8810885 -0.44700608 19.217155 -7.965323 -1.5835288 -8.140924 2.2082558 2.346062 -2.6114972 5.912858 -3.500059 3.0546355 -14.873412 -1.1449611 -0.43997547 -8.943255 -11.73918 -6.025843 4.8653436 7.1512823 0.9003241 -12.380949 -1.3382577 17.033276 -6.8407826 -6.4884596 -12.1308975 -11.732561 15.198652 -8.601011 6.9985285 5.915879 7.2690363 18.13221 7.133951 -4.0868244 -9.898517 -1.7268771 15.038413 -18.532644 18.995987 13.512603 3.242742 10.371387 6.699902 -1.1341125 -19.743402 9.9590645 20.705786 9.045947 0.867979 -2.2208796 20.796602 13.309775 0.7050373 3.2114005 4.5961976 4.726566 16.442427 -26.823368 -13.071309 14.618753 -15.934352 0.29502922 10.30733 -8.444729 -18.645823 1.0734956 1.8770249 0.33043075 10.43158 6.6359487 13.748716 -14.31427 -7.3267508 -0.11891971 -12.408236 -11.023485 0.20822869 -8.340355 33.494576 13.610614 -12.61945 -3.584801 2.5835297 3.6007688 11.359506 -1.5807332 2.7741039 -12.0019 9.005336 -1.1150327 -13.194962 -3.561773 10.157609 -2.0686882 -16.438496 -3.6380706 17.144318 4.416073 -20.629978 8.268199 -4.3147273 -0.44495165 28.617968 1.6200451 -1.177376 -8.607573 0.8672956 -3.37526 8.641157 -3.9108665 3.472244 -2.5982425 0.9129151 -10.408524 4.380299 10.392029 -1.8281579 3.7820103 10.102369 -4.153903 15.394798 6.0763865 -1.7428788 10.846427 7.6302266 -3.0427139 11.698377 1.5657432 -6.4532304 -0.058955252 -0.49718875 0.13955082 10.467995 -19.148188 -21.01901 -3.3993378 -14.200094 3.056002 3.8678987 -4.773551 3.46402 -0.5181349 1.0586318 15.656008 0.74063736 -6.242763 -2.8296793 1.9635653 4.723787 1.8751392 -7.2725554 -5.0485992 0.9011273 -7.0232143 -13.329644 3.5947 -4.227866 -7.809863 8.045323 4.1517124 -17.809448 -2.9405065 11.586305 10.836864 6.7880907 -2.3620546 -9.555516 2.8685753 11.214354 -9.034682 -2.6832275 -13.885214 -5.246854 -3.240612 -10.463031 6.5216417 -9.745713 -5.5363503 0.41984382 -0.34897074 5.8305306 1.4287604 2.0900126 -4.966042 5.009264 18.460709 23.186716 -6.660947 1.2355382 11.099209 -10.016992 -0.18167514 -18.12312 -11.562225 -5.895704 11.275866 4.197456 -1.7097766 -0.30749816 -5.1283355 10.580112 2.7309632 14.838535 2.7363343 16.78006 -6.483547 0.81915545 -13.084999 3.8298357 1.2230821 6.7999296 9.7331085	(S)-oxpoconazole fumarate is a fumarate salt prepared from (S)-oxpoconazole by reaction of one molecule of fumaric acid for every two molecules of (S)-oxpoconazole. It contains a (S)-oxpoconazole(1+). It is an enantiomer of a (R)-oxpoconazole fumarate.
9543722	4.966865 10.530017 4.9343305 -13.207613 0.20846453 -9.141022 -7.874521 7.8030486 -11.216555 8.750389 14.196257 -12.106937 5.088328 -3.9986305 -1.6511525 -7.0987916 2.8211043 11.890199 -18.11837 -0.07074708 -6.0052495 -3.7619298 1.8498743 -20.8144 -5.763645 11.021466 1.458961 17.952791 -10.3745365 -10.68182 1.7930785 -10.025814 -4.4909997 9.299992 17.079674 11.046522 -6.672835 22.497822 -2.255401 11.62034 -1.6451612 -15.962491 -2.348102 -5.9025702 -17.433783 1.7372462 -3.546971 6.8439493 -3.332412 11.3055935 13.842442 8.09566 11.824312 9.797777 7.2283216 -12.889478 1.0593833 -1.2146099 0.19928503 -6.5682154 -2.3977284 -18.549686 0.36248368 22.950787 8.778298 2.2114596 1.2181128 -2.4714012 9.3683195 -7.3157153 1.7275262 -2.1292367 -9.102192 8.702364 -4.2555003 2.537665 -4.473369 13.470295 5.201105 3.6983805 -11.259543 -1.1153435 1.6969464 14.701676 4.2391973 -0.22352728 4.201242 5.145434 22.384323 -13.594374 5.1681104 9.22056 12.427294 -2.872268 -0.5332351 -2.3618162 3.0441306 0.2769682 9.086752 10.522216 9.23049 6.182173 -9.752917 -2.0990644 -16.458801 9.324066 2.0382802 1.1448375 7.1463556 15.555673 -8.1187725 7.017841 -17.251177 -5.133641 0.35928404 1.4030584 -7.921704 9.316091 11.628916 16.440502 22.464989 4.5257745 -4.780176 -0.8014446 10.514551 -30.468496 14.725156 22.421425 -0.92992926 15.376037 20.169136 -12.812741 -7.7902517 7.8823524 14.83224 -5.374743 6.5633974 4.6424484 24.01667 3.8116236 -11.410633 1.5906997 1.6445524 8.116578 19.08248 -28.893202 -8.222338 19.293999 -16.20707 1.3169097 2.8930516 -0.55789554 -15.141638 4.9315624 -7.471375 5.8159733 8.222659 18.518068 28.423151 -4.012307 -20.860954 6.0244503 -8.024941 -12.742596 14.555696 1.6106342 9.816081 17.760693 -9.564088 13.795437 7.3470726 15.133422 -2.615129 3.9908268 -4.1062503 0.36836147 24.416176 8.727743 -20.033533 -19.048988 1.8348979 3.0541692 -8.736513 2.5795858 12.887561 7.434084 -4.534842 0.788809 9.1972275 14.652279 3.2792902 23.907928 -2.397353 -1.7752513 1.388623 4.1202545 6.62298 11.6677 9.611852 4.518895 -9.284646 0.18632247 6.223835 5.0725102 4.6559362 -11.999891 1.5062525 -1.9063962 1.80713 0.9736901 -8.930496 0.7558087 10.510565 -17.66528 2.168192 -3.517476 -7.7013993 -6.826729 16.79916 -6.7165494 -6.6149583 14.598641 -11.001671 9.961745 -32.791958 6.5151815 -11.134769 0.65390617 -10.9479885 11.516817 5.1776853 4.095529 -7.4542036 -10.533159 3.4449668 1.706161 21.695948 -1.8697196 -11.312379 -3.2465825 -3.123349 -4.0004253 5.6482954 -4.735555 3.997182 7.009785 1.7084329 -2.6063848 -7.49188 17.993319 13.003124 -1.0915431 -2.7629936 2.0638292 5.646722 -7.593166 14.150425 -12.096592 -12.778852 -7.870372 4.9249268 -10.786705 -2.4233844 -7.665819 9.703412 0.93114364 3.737863 -9.416404 14.467436 -6.4445357 -9.445334 -6.3183393 1.8606097 4.9058204 1.1043364 23.628365 -6.1563525 -5.798087 14.034193 -7.9590783 -10.953032 3.2116573 -6.430876 -2.3538985 15.578897 10.659734 3.2995386 -6.917879 12.582583 11.933601 13.667663 4.3547444 11.672161 -1.6083965 8.406315 -10.266647 8.791339 -0.0131038055 5.2375035 8.086786	1-oleoyl-2-linoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where oleoyl and linoleoyl are the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a linoleic acid.
24796509	1.0343357 2.5268605 -0.15658939 -3.5891166 0.09640351 -4.780894 -2.7651563 2.598148 -2.6287224 3.4565034 5.6118174 -5.4045587 0.22963955 2.1031632 1.9824808 -4.065995 -0.6933359 1.0345058 -8.102618 2.1257126 -5.009429 -2.8101614 -0.7092239 -6.077586 -2.805433 1.1205026 0.7320368 7.1160107 -5.2188683 -2.7647865 -0.8574376 -3.1260307 -2.4679296 4.7282834 5.940436 3.9894788 -2.3208125 5.8565683 -2.4333344 0.8426305 0.32315755 -3.5034833 0.36658388 0.15930526 -5.530841 0.31764442 1.6133698 -0.38116568 -1.4970996 4.758828 4.3012486 1.7916366 4.536411 3.696495 0.2907598 -1.9868771 -1.6536256 0.018352449 -0.63726395 -3.5448623 0.004810244 -4.886687 -0.06008058 5.0733476 0.21273364 1.417457 1.8839437 -0.64107174 2.680774 -2.1243649 1.7944993 -1.0710192 -2.9700565 0.94644153 -2.4745505 -0.25992632 -4.4785466 6.1054583 3.0446873 3.3661938 -2.1067755 -0.29542446 -0.15382545 4.404276 0.119884126 -1.5412145 -1.3519698 1.2891675 8.058239 -2.4296482 0.8916299 1.8746681 0.78161633 -0.5452691 -0.8613831 0.90568054 3.1187372 -0.929547 1.05674 3.4563751 0.46909928 2.0489495 -3.808519 0.35442936 -3.0577667 2.6580923 -1.2109071 -1.5485913 1.4901333 4.283716 -7.2934937 0.49921042 -4.5874104 -2.1036067 1.1811854 1.2455294 -1.4862753 3.3204427 1.9667392 7.597184 7.7959256 0.9556489 -2.2140226 -1.5329896 3.4901304 -8.658113 6.8435316 4.781637 -1.1595763 3.415848 6.609017 -4.4253497 -2.3038337 3.0224924 2.3944936 -1.3932117 3.9232361 0.034667958 6.5703287 1.3885965 -3.9407516 0.7934202 -0.5162513 1.4403981 6.5995536 -6.7733407 -2.7051663 5.467737 -3.3014307 -0.69151497 0.7584711 -2.3643444 -2.6804187 0.39513463 -0.44676965 0.60619396 1.1746691 3.8108985 6.340678 -0.11105868 -4.697544 2.3427773 -2.8795607 -1.7177384 3.8486924 -0.88662964 2.7829804 3.8016782 -4.249074 2.279229 3.5047846 6.84094 0.048815522 0.7185508 -2.2501523 -0.20517023 8.069155 4.902928 -4.1044116 -6.584073 0.20304589 4.5933743 -3.517623 0.30692056 3.563876 3.4313471 -1.5307432 0.83936393 2.8358195 4.5290165 2.2503877 8.133044 0.40401372 0.2909853 0.14398754 -1.1287528 3.3476892 2.5086668 1.8673623 0.77842736 -2.8217068 -2.4381313 3.4513478 3.6115773 2.0037818 -1.0103307 -0.29500994 -1.0618248 1.8235699 1.9635794 -4.0338354 -0.98227227 0.55574965 -4.138399 0.50964785 -0.37087935 -0.6091678 -2.4472804 1.6538848 -1.6480075 -3.0700781 2.65165 -4.032745 2.4860203 -7.456402 -0.15122691 -2.7962012 1.3486513 -1.2561029 3.6528056 1.0835437 3.638748 -0.41198033 -1.8650384 2.095652 -0.8243032 5.4860525 -1.3495271 -4.5320015 -2.429244 -0.94224536 -0.96957606 2.2838283 -1.9444462 0.8621925 2.8405447 2.0417743 -2.2638385 -3.076787 2.7530985 2.0178566 1.0906966 1.5174809 1.455883 -0.5625382 -2.2883358 3.2597868 -2.5393744 -2.467946 -1.8005283 2.5814104 -2.34797 -0.6900742 -1.7781782 3.152031 0.08982946 1.6381899 0.1941514 2.6328568 0.39681605 -1.066464 -3.8349268 0.36516762 3.4981797 3.6237128 4.0514593 0.83905256 -0.59661496 5.2032228 -2.8663654 -4.817789 0.51464987 -2.9564552 2.709993 7.4262395 0.40340114 1.633029 -1.9079424 5.380253 3.9422634 5.628004 0.8673 4.3617287 -2.6322534 1.1521857 -3.814325 -0.060385093 0.90298903 2.1547837 2.1326137	(3S,4E)-3-methyldec-4-en-1-yl sulfate is an organosulfate oxoanion that is the conjugate base of (3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been found to induce morphological changes in the phytoplankton, Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate.
25246013	1.5295364 12.661805 -7.3180532 -4.2638154 -10.665483 -2.0796943 -8.460989 4.4331737 -1.7477089 1.255383 7.118406 -10.73456 11.000181 27.50638 0.9772635 -8.261758 11.455365 3.8712595 -18.205055 4.142998 -5.652215 -6.8725376 -3.305927 -13.308714 -7.3263073 -0.58118963 3.1977127 14.207426 -7.489562 -8.158411 -6.5092754 -4.8735175 4.815766 11.170976 11.681915 11.032232 2.215805 7.400419 -1.6388526 2.5209203 3.9821289 -6.8870463 0.5129839 -14.241609 -6.941206 -1.7090445 2.5954669 -1.1178366 2.585642 -0.15654716 12.14048 -3.8412666 7.913158 14.678278 0.6110043 -1.8167145 -1.7863716 -10.229893 -4.099331 0.6704488 -1.1646849 0.1685409 -6.6949363 11.622219 -0.59879106 2.2034338 1.1492351 10.128213 5.0005946 -8.072161 10.347543 6.1425385 -14.403329 -10.911125 -3.7780375 -4.2249894 -13.647948 15.146336 17.972244 16.061756 3.5374966 -10.784574 7.8582134 12.096283 -0.6713371 0.9366872 0.84704095 -0.4581721 9.293615 -10.5375 -9.781892 4.992029 8.109326 -1.9788967 -8.979658 8.838171 2.9723897 1.8544828 -3.9913151 1.0348947 6.3150024 -16.588846 -15.87376 -6.96177 0.33244586 3.107302 8.008237 -6.4277306 3.1630194 2.702893 -3.6812315 -2.7518132 -17.271248 -10.511418 2.6946292 -3.179768 3.0148907 -5.2662163 6.1297593 13.870766 12.282581 -4.7071905 -10.626441 -6.6025257 11.286099 -19.296822 16.781187 0.4958995 1.5106496 10.030997 12.87654 -12.448252 -17.028862 -1.3423928 21.401934 1.4821849 4.2449913 -0.8671423 19.162853 16.870972 -4.103547 -5.262591 -2.584187 12.69435 12.471979 -9.727406 -3.9524436 9.18169 -11.105322 0.46995008 1.3962237 -0.64647496 -38.564556 2.6798909 -0.7990592 -9.520849 9.162122 10.356351 8.175299 -15.012941 -6.7599807 12.367067 -7.1744843 -8.311772 9.948174 -4.8285203 6.5011272 12.915548 -0.82509345 0.5987885 -5.6324854 5.7396593 5.6446385 -3.8725884 1.4235163 -3.038173 10.229891 3.2377977 7.284149 8.067771 7.0503654 -4.1385293 -7.1528897 -9.862213 8.5552845 -14.928118 -19.74332 10.083751 6.8829746 1.1456611 18.485922 15.52207 -0.68173796 -5.893696 -6.3101006 4.655804 7.698629 -6.6775823 3.3535461 -0.807641 -2.569612 -8.434746 5.802991 6.4056582 -4.7523537 1.3303068 2.078541 -13.693755 11.447442 -0.046782583 2.438911 16.072126 12.167863 -1.5854565 13.56429 -4.2763414 4.8302035 0.61539507 2.529605 0.9650447 1.4007149 -9.900207 -9.631572 3.407684 -22.36326 -3.9029493 9.848309 -13.793095 0.4585441 -10.306517 2.3090117 9.262625 7.9182115 -12.922822 5.1680274 -3.938853 8.284766 -4.0845923 4.4356956 -2.7189336 6.156852 -9.709748 -6.9403296 -7.2990274 -0.80816793 -3.1835074 5.7310014 5.4260406 -0.6483397 3.5826473 12.215313 7.209619 -1.117692 3.9429288 -0.53503585 -0.32423794 15.6950445 -8.981793 -3.7922606 -14.648755 3.3048046 -10.607913 -13.007992 0.4266317 -16.566113 9.676513 5.8208814 -0.8737717 4.3775783 3.4102383 -3.5872564 0.5383843 10.489892 13.7438 -2.1626391 -4.3863544 8.9145775 14.549216 0.3054018 -11.884594 -20.521076 -3.326032 -12.392907 4.766382 7.8681245 -3.8012109 -2.5968606 0.68874127 12.542528 -2.6016104 3.7241912 5.052827 12.08242 -3.8544278 2.8195837 -3.288578 5.222916 3.0962954 0.3097021 5.2236285	(3Z)-phytochromobilin(2-) is dicarboxylate anion of (3Z)-phytochromobilin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a (3Z)-phytochromobilin.
123800	-0.6553408 2.3582172 -1.2583746 -3.6548064 0.9036037 -4.1770024 -0.1432131 3.75758 -2.4225307 1.2566551 1.5693715 -5.5908 0.44476 -1.856706 -1.3146441 -2.8360407 -0.576111 0.04478902 -6.033673 2.903421 -3.9066978 -4.3294516 -2.4729621 -6.278636 -1.2529432 3.579388 1.8497632 2.3545828 -2.9866657 -4.561989 -0.5050199 -1.7537012 1.5276842 4.4223504 1.9540522 3.9732804 -1.5115813 5.8572493 -0.065615624 5.51934 -3.0194383 -1.2422448 -0.73193026 -0.5418513 -6.001719 0.9016723 -0.4564135 1.1078283 -1.8898925 3.8510058 2.6296651 1.9023336 0.705082 3.3467195 2.4668663 -1.3457026 1.7567564 0.54913247 0.11168643 -2.5596905 -0.2805584 -3.6878862 3.8117442 4.863416 -1.5297233 1.5507495 1.9234827 1.3535602 0.02848714 0.62312734 2.0735815 2.0758858 -3.275799 1.269156 -1.6271088 -0.83573157 -1.5766741 1.3722286 0.71563876 2.7876604 -4.3994856 -3.2628279 -1.2039292 3.5114417 1.8800333 -2.4064853 -0.78558934 2.5820603 4.1989503 -1.0498531 -0.5606252 1.1420163 0.949466 2.3743587 0.12679505 0.60856295 0.3844639 -1.9115704 -0.88101816 1.9696596 2.3160882 1.750464 -3.3387833 -2.130242 -2.067175 -0.0020209625 -1.2327569 0.7940226 0.22452787 2.7848916 -2.395137 -0.31672254 -3.8288376 -0.59943795 0.869236 -1.8084549 1.3278863 2.237303 1.0242474 5.1452947 2.406158 1.071473 -4.1703024 -0.8220134 0.6385582 -3.7820096 4.1402965 4.556202 -1.3251185 1.3102859 5.424176 -0.57636344 -2.1524227 2.0993268 4.4095454 -1.0546594 -0.525954 0.7796284 8.949455 0.0039147288 -1.6284835 -0.3099083 1.257449 3.860915 5.8698573 -7.096645 -3.333477 4.6874657 -3.7157316 1.4445763 2.355571 -0.93645567 -3.2963433 1.7257282 -1.0276523 1.6673075 5.9215813 4.0297327 4.702209 -0.82337964 -5.3807354 0.24103357 -2.3615623 -3.468687 2.3178296 -3.3733916 5.9283037 3.175818 -2.5495608 0.9069226 -0.42054012 2.2520592 1.7738473 0.011793137 -0.36533302 -0.8520393 8.129508 4.3164234 -6.259938 -6.5980864 3.3168535 -2.0823474 -4.277142 1.0416286 4.7314157 3.6725712 -1.3686485 -0.9438798 3.0008814 3.2034311 4.0866804 4.586025 0.44264776 -2.0432081 -2.0882506 1.6987019 1.7310896 2.7039344 2.1174407 -1.8976036 -4.8088374 -1.1893339 1.3457736 2.7441733 -0.3588113 -2.3815231 2.0012584 0.9940331 2.1439786 1.9817493 0.29274762 1.2797191 0.6463857 -2.7416468 2.7609055 0.1541917 -4.6828823 -1.2388225 3.9887605 -0.51396 -1.3694142 3.2171295 -3.4871294 3.5599368 -7.0711417 0.34633866 -2.984417 2.1478086 -3.687852 3.151077 -1.0248858 1.981081 -4.2150965 -2.4732902 0.91825765 0.9770701 3.7152815 0.29132116 -1.2171434 -0.36207235 0.80600286 -0.24443585 -0.36895287 0.3314351 1.4292451 -2.2660553 0.2560301 -1.6214288 -2.7499683 1.5222067 5.3541455 1.1900225 -1.3321503 2.0926378 -1.9483218 -0.7667819 4.3945165 -4.082625 -0.5275326 -1.1783715 0.84759814 -4.6489196 -0.3838037 -0.88371193 1.26381 0.58665895 3.5462337 -0.146502 3.6638021 -2.6592774 -2.4752245 0.5428729 2.9428875 2.67169 3.3513675 1.2931161 -2.1835146 -1.5131968 -0.20490992 -1.4699576 -3.9840362 -1.0483799 0.4884033 -0.756894 4.872604 -1.0591465 0.8368854 0.9268614 3.5297382 -0.5514496 6.4597363 -2.0860105 3.5314198 -1.2997046 -0.6160874 -5.1127424 1.5124207 -0.12750062 3.969324 3.0129714	N(6)-carboxymethyl-L-lysine is an L-lysine derivative with a carboxymethyl substituent at the N(6)-position. It has a role as an antigen. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
442428	-2.3086767 10.8284445 0.46058586 -2.2851577 1.3346372 -23.257557 -3.0603342 0.9373312 7.978633 4.0789533 4.6778784 -9.659624 -7.601674 16.518509 9.018901 -1.3187072 9.153754 -5.366351 -28.522856 13.142189 -7.6575427 -17.031313 -8.689248 -8.639943 -6.731702 2.7017424 0.80829054 12.312038 -0.124460556 -5.7875185 1.9386822 -1.7331793 6.322075 10.467714 14.607191 1.6564411 -2.3099954 9.113177 -0.078065805 -3.3652663 -11.099635 5.2963395 -0.30201873 -4.7274265 -0.3129123 -4.5449615 6.2167687 0.6096198 0.91348124 20.763512 10.451775 -2.288504 10.585609 2.1688123 10.079861 3.376895 -9.285208 3.5818002 -5.7672853 -1.2019765 0.732772 -6.130161 -3.48987 5.6686444 -4.7585907 -1.9688303 3.72673 6.1481223 -2.5840802 -3.5116851 2.5271318 4.026634 -6.8018603 4.87691 0.2514458 -9.187241 -19.2422 17.812674 6.1362615 7.670025 -4.893838 -9.228609 -2.9327855 1.3904713 3.8410695 -3.4970412 6.041781 -3.04625 13.46707 -7.178304 -1.8940943 -6.696619 -2.2497842 2.0802684 -0.36031008 -2.268051 6.9591045 3.659593 -3.920939 -3.2508454 6.8198147 -8.9829 -16.97052 -1.6483665 14.098893 6.4764266 -1.8755687 -3.5498328 2.540557 2.7249632 -9.096598 2.139875 1.8282809 -3.2982595 18.811775 -12.084458 -1.259577 1.6429331 10.452595 11.353774 10.583772 2.701176 -13.2869425 -5.1014915 12.605155 -22.323833 17.02684 10.244649 -13.649801 8.145735 1.5840621 3.4163456 -15.873201 11.4248705 26.17755 9.485277 3.6096213 -5.534345 12.061213 17.752047 -8.811861 -1.0669503 2.218508 7.09655 24.384457 -9.414977 -8.214648 12.0911 -16.027306 3.5413237 15.21885 -0.45119068 -19.327932 4.9860573 -3.551342 5.270964 18.966543 6.624267 12.678041 -11.877484 -15.348679 2.3386667 -7.2481427 -3.2173681 9.773873 -3.6405456 31.384623 9.590936 -10.316786 -6.4670706 4.5077534 9.971734 11.317561 -3.9423225 -1.1751698 -1.2477286 10.51571 8.87288 -5.1169133 4.1309967 -5.15588 0.65191495 -16.601675 -3.6010163 3.5941844 -5.1608677 -2.1988134 -4.794929 1.4834039 -0.16204295 8.428554 2.512836 2.9044118 5.7832236 -5.5817757 4.0173054 6.02775 -1.3461537 0.20324962 0.9007251 3.812715 -9.608252 6.7655916 13.769066 5.208788 0.11762059 -4.906334 -1.495054 4.3758926 7.638221 1.0188357 3.110969 -5.8808002 -5.28495 -0.66185796 7.8496532 -0.975463 3.110931 1.7749392 -8.474228 1.5548272 -10.753797 -4.751826 5.057145 -7.665011 -9.975336 -2.4080174 -0.8300502 5.554231 -0.6620136 4.6469045 9.1605 7.0071306 -0.20540655 -6.50356 -0.40843678 5.888349 0.41648257 -9.867727 -8.595891 -3.4285758 -8.207458 -7.034916 -0.8534563 7.5464034 -0.07415036 3.6532233 -5.537571 -3.4958982 -2.3715518 4.6696005 9.885902 -3.3664494 5.9963627 2.0045822 7.0973463 3.8166006 -16.443863 -5.1308494 -0.95102274 -8.415429 -8.008852 -3.1373887 2.3847594 -6.692001 -3.0917208 5.121696 3.4728496 7.681175 3.4472857 3.8905125 -2.8159459 0.45045298 9.405715 19.737177 8.300841 3.0488276 -0.54143494 6.2221518 4.15559 -9.37865 -10.108423 -3.5760741 7.3104777 11.85087 -11.797017 -3.4322703 -5.119552 17.900578 4.4048862 1.5998876 -3.7922053 20.832798 -2.2227268 4.4900894 -15.9030485 2.0614326 -6.771866 7.108893 7.6132545	Naringin is a disaccharide derivative that is (S)-naringenin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite, an antineoplastic agent and an anti-inflammatory agent. It is a disaccharide derivative, a dihydroxyflavanone, a member of 4'-hydroxyflavanones, a (2S)-flavan-4-one and a neohesperidoside. It derives from a (S)-naringenin.
13643887	-0.9746393 9.986482 0.29547045 -12.906357 -0.5328748 -5.3709207 -6.0639133 3.2201202 -2.3865764 -0.86045283 13.19169 -13.304413 -0.82255995 6.3871403 -2.1437662 -1.0363518 -7.7043185 -2.8857307 -21.165823 3.7274556 -14.493074 -4.667636 -4.439136 -13.735952 -9.353938 4.426722 -2.8904734 23.036684 -4.780011 -10.91941 6.768163 -5.852128 -8.58416 10.187135 16.374893 6.0843835 -4.690434 12.931008 -8.718098 -3.1709917 -3.195783 -5.5885777 -6.53701 -15.756391 -12.982202 -5.51487 5.061077 -0.20186251 3.2194607 13.142112 12.567597 -2.2778153 8.545187 1.5132279 6.225074 -5.669581 7.36365 -0.13871887 -4.865059 -10.102744 -7.224517 -16.486195 11.006423 23.547482 -3.725525 2.7197769 10.930858 -4.2968946 7.3597584 2.8992004 -3.7582963 11.063144 -13.101517 2.564549 -10.550096 4.6291857 -11.961423 15.958208 4.155149 14.894141 -9.85029 2.5746408 -3.010253 4.827507 0.75175995 -8.033084 5.0519676 9.774573 29.752207 -6.956868 -9.1798115 -6.5415664 2.9678266 -0.89356923 -3.1586747 10.012421 1.7016932 0.59734446 7.089146 5.061689 9.303122 -2.388467 -3.9770226 -6.4317336 -8.960034 -2.5083025 -0.35495645 -5.5977416 -6.654498 9.735873 -8.980632 -11.41697 -19.635868 0.5223115 4.953545 1.368304 -2.517081 5.895674 2.8328958 11.080176 12.154338 2.0018895 -8.827818 4.6075506 2.4446645 -24.77288 22.563944 17.999327 -3.3145776 3.5696952 16.343391 -6.3443117 -11.744723 12.214201 11.055043 1.5077505 -6.160827 8.415482 22.439547 1.6477692 -8.847647 2.7346828 -8.54443 -0.53834504 13.401622 -24.74127 -1.782998 15.234552 -12.066057 1.3967288 4.239161 2.507138 -13.758323 7.552556 -0.13515481 2.7565005 8.512441 16.746351 17.591202 -10.365781 -11.4566 -3.2377076 -8.950126 -14.0009575 3.8978353 -4.289325 15.137452 8.502545 -5.6665893 10.445327 9.185083 12.273212 1.023674 -1.8182594 -6.0558243 -10.183492 17.14977 6.0322347 -15.134463 -18.840183 0.33408624 1.3519725 -5.636712 -0.8224449 10.918957 8.65438 3.2687304 7.0600986 1.825331 7.551493 5.886666 16.381165 -0.70557666 -6.5027595 3.4874074 -8.266531 -2.6650863 6.7017493 3.6089463 1.6949152 -7.418053 5.517105 2.5782824 7.195337 4.5742493 1.6219783 -0.2963329 -2.7964857 -3.237637 0.053390115 -7.089547 -12.393865 -5.2301016 -3.8060992 -10.4174385 5.8797126 0.33564395 6.2555075 12.7942295 2.2607284 0.7182331 0.20784836 -6.666985 6.3198237 -19.331287 4.2285624 -6.6900024 2.780094 -7.2572117 6.835049 7.692672 9.809764 -7.8520575 -9.946037 8.565401 -2.5031486 15.449781 1.1901352 -7.3099704 -0.7837376 0.37326178 8.575221 9.665903 -5.119968 10.222367 2.8020597 -3.8129222 -3.8943548 -2.98326 0.4988312 2.603162 -1.1833016 6.4137783 -2.4947882 1.6040572 -4.083133 2.80244 -10.759619 1.2779387 6.6564393 5.5108705 0.16079906 1.450109 0.9655346 16.706108 4.658136 0.65995634 -0.34163395 2.6313946 -3.724005 -2.9233868 -7.399394 1.9030869 -0.6598723 22.75966 14.387142 3.711594 -9.884711 4.6964593 -0.6454696 -0.51550233 -5.004112 -5.8616343 4.0425572 15.45147 3.8124118 -0.6697829 -5.4296575 5.3698483 0.3542204 9.617591 4.1119394 16.186426 -16.84887 5.9534726 -17.888014 -9.991604 1.7978351 -0.29320192 4.4799137	Jeffamine M-600 is a polyether that is a nine-membered polypropylene glycol terminated by an amino group at one end and a methoxyethyl termination at the other. A common crystallisation reagent. It is a polyether and a primary amino compound.
70678697	5.5315447 25.077234 9.504623 -15.038253 6.446416 -40.4954 -0.7625538 13.5235815 6.51299 10.823294 11.868386 -25.706005 -12.541675 6.757555 2.3619218 -9.8527565 2.3156087 0.41332924 -51.735954 14.982175 -24.60169 -30.50324 -13.977224 -32.016266 -21.29101 22.696217 5.0627284 23.104109 -9.307678 -19.780869 3.472863 -11.215743 2.0152366 25.144634 38.886753 11.387454 -14.028961 40.39951 -4.460989 15.404674 -23.874498 -14.937341 -6.514688 -6.4041805 -26.689188 2.1475873 -4.6112385 14.589709 -4.980191 37.429607 28.660439 4.2530637 25.39368 11.363648 34.110104 -14.921485 -0.6802294 9.706615 -7.7790327 -10.012383 5.1082754 -33.54407 7.8270617 33.379837 4.2206354 1.4273674 4.5480666 2.9966621 3.435819 -14.679839 0.21620995 3.8689485 -23.62037 18.84316 -3.3407352 -4.828641 -24.990263 25.148764 1.6657257 6.5511675 -24.216 -17.657187 -5.500172 15.905733 8.232883 -3.9371927 24.213818 11.883978 34.376293 -14.663458 3.5697408 8.7706585 10.100383 0.13065045 -0.8999887 -3.929967 19.173054 3.1271567 12.813091 11.348362 25.218761 12.725287 -28.853136 -3.1914742 -4.1132655 10.443231 3.0288203 7.652766 10.951422 23.939604 -22.399681 15.983287 -10.38499 -4.1072154 24.555428 -13.228083 -8.8515835 12.727516 27.933004 27.974512 37.129436 10.675648 -37.02473 -5.0546227 14.076849 -52.525276 35.71137 35.142475 -13.923791 25.088074 23.184633 -5.886851 -23.049507 27.173555 44.37621 -0.7722353 19.583323 -1.3233873 46.208046 14.659479 -20.878296 1.8398118 5.6529593 14.243833 52.324684 -37.202095 -18.07462 43.394672 -32.594566 6.02085 22.970318 6.18967 -29.162277 8.628903 -10.315204 16.10975 38.258022 34.562122 52.634228 -8.656052 -40.72943 8.023161 -25.61813 -14.847894 22.556475 -2.5901396 50.156223 24.79494 -25.133375 13.045354 20.80693 35.94975 7.902232 -3.3325725 -8.506923 -0.15965165 43.550335 26.22221 -24.860855 -27.319221 -12.735462 5.8396335 -23.1375 2.7381682 15.701023 2.735408 5.2100735 -10.398421 14.549927 15.63521 13.82568 35.03666 -1.8166804 4.5777693 -1.846683 12.589055 3.6625962 15.320889 7.410088 3.099396 -14.326624 -4.677914 16.17686 24.0809 13.531441 -12.441525 -2.1737423 3.4157135 4.7953095 15.745299 -2.4177294 -5.529465 -1.4467796 -17.824842 -9.319874 9.3336315 -18.493267 0.7899351 27.79306 -16.12405 -11.294358 4.438228 -9.249397 20.356323 -38.632484 -13.164624 -22.078701 1.828993 -6.673007 18.75362 0.92912984 8.746284 -9.406996 -4.2944965 -0.99979603 -0.25202543 38.903984 -0.616 -22.302057 -3.9492002 -6.186048 -9.479254 4.913094 -8.488149 23.829132 9.962168 4.271618 -14.952318 -8.419292 10.432354 15.609714 1.8499584 -8.838123 14.669763 12.278731 8.531321 9.023155 -35.432587 -21.782541 -0.35349914 -5.0520105 -16.29617 3.2713215 -9.467923 17.3864 -4.908381 10.552517 -8.04493 27.10275 -9.899164 -9.058134 -4.0743694 3.9724975 0.12224348 24.725864 42.138664 -10.579521 -23.69263 23.612928 0.86658716 -2.0392923 -11.425932 -7.584171 -5.780671 32.470154 -4.646877 -3.7465522 -10.003517 24.735594 13.704303 21.185757 -3.2811613 35.309143 -5.360256 11.372062 -33.215496 3.951695 -4.113765 21.052526 16.114017	Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0).
5311105	-2.7712727 4.9065795 -3.4176888 -3.28528 1.08042 -8.043684 -5.772544 3.2013237 -1.6973436 2.2295735 8.199402 -8.656076 3.419038 12.707927 7.826934 -0.25230348 5.0588408 1.9272648 -12.113253 4.7197313 -3.4913259 -6.237191 -0.06421682 -6.0706067 2.0378003 -1.1501452 -0.55624557 9.610981 -2.8990145 -3.3788679 -0.7076733 -2.5418985 4.444479 4.2156806 1.0437114 5.0799875 1.9256297 2.0217867 1.1282237 -1.8234664 -1.897321 1.0311358 2.2382905 -6.8284483 0.57593167 -2.7790885 8.305424 -3.9213333 1.3340987 6.1581964 6.615338 0.57273084 3.279289 4.025512 -2.855142 1.4938316 -8.045439 -4.0160136 -1.6552428 -1.1065868 -2.640147 -1.9273161 -2.964567 0.87970495 0.04012157 -0.008749217 1.292702 2.0678387 -2.9026787 3.6636546 4.6388693 -1.2206769 -0.4012948 1.0583274 -2.0017114 -4.780141 -7.115122 10.714798 9.492425 7.917478 3.1492186 -4.448509 1.5820721 0.17453215 -0.11299945 -2.0874913 -0.023939826 -4.0114884 10.770594 -4.631995 -1.7326385 -7.178737 0.572989 -0.8020646 0.6767267 2.211705 2.1331687 0.6558758 -7.452874 0.06426509 0.2718905 -7.8463497 -8.8853245 -2.3390365 5.749097 1.6801702 -0.76321554 -4.087749 3.1187787 -1.8375609 -5.3016167 -2.586704 -3.01303 -2.766929 7.405692 -3.119064 1.2213296 -2.4228244 2.3361685 7.7043343 3.867059 -0.525191 -6.0520763 -2.4012306 9.101421 -7.897847 4.827569 6.021184 -3.6356528 2.2692752 2.67547 0.5299867 -8.314962 -3.160331 10.039432 6.6385765 -2.2272243 -4.981984 3.9290118 7.358721 -2.445974 -0.38572708 -0.8683386 4.5577664 9.629779 -7.009479 -2.9192839 0.7995165 -6.7682962 0.08408987 9.248167 -5.1347117 -16.240112 3.486219 -3.6902122 2.0023708 5.2111006 1.020486 -1.7601941 -7.5644193 -0.51180166 1.7868938 -1.312013 -3.5898895 8.515034 -1.8477578 11.642667 4.13843 -2.4354193 -5.7275043 -1.4424682 1.8323793 7.247359 -2.5546725 1.9167037 -1.673846 4.11634 -0.75288135 -3.6974378 5.2943726 4.4492416 -2.8380897 -10.98559 -5.7524514 2.724698 -2.660401 -8.471897 3.2279472 -0.99968904 1.2668953 7.1174855 -0.16047597 1.2908014 0.16670701 -7.0014334 0.06769933 6.1436596 -2.9783614 -0.8917476 -1.7188979 1.6770368 -10.575807 2.0735729 2.6713119 -0.45688906 0.28538495 -0.9081133 -4.808416 7.374865 1.2757697 -0.9512378 8.408277 2.336134 -1.7426718 4.127385 -0.17900194 -1.5754802 3.2999156 -0.18221344 -4.2849784 3.2123153 -8.506789 -5.820259 -1.1039951 -7.024058 -1.5578115 6.938469 -3.8334248 2.2425327 -5.6533923 4.6997166 9.386974 5.496197 -3.3908687 -3.6592422 -0.6548667 -3.1651716 0.6240987 -0.67342085 -4.462662 -0.6539925 -6.6325464 -6.0796947 0.34622112 1.3193734 -2.3005347 2.9942634 -0.5170728 -3.0715523 2.2329466 2.8722756 8.202322 2.1760302 1.955049 -3.3731983 -1.0949802 3.8340116 -5.105996 -0.36093366 -6.600581 -0.001226332 -6.267867 -6.52252 3.2273102 -9.015259 -0.12835228 1.4695611 1.4326903 1.1785533 5.399885 3.3909934 -2.4774954 -0.34705773 11.911317 7.3231277 -2.8028274 5.059262 8.05871 2.9700723 -1.5284073 -10.841159 -6.9466577 -4.501941 7.788115 6.1688776 -5.457388 1.977437 -0.043964088 7.459196 2.341679 -0.4708912 2.3485925 6.392319 -0.8594359 3.326418 -4.1339974 5.413949 -2.2857187 1.8938737 4.160088	BE-23372M is a butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5 (the 3E stereoisomer). It is isolated from the fermentation broth of the fungal strain Rhizoctonia solani F23372 and has been found to possess significant tyrosine kinase inhibitory potential. It also inhibits the growth of A431 human epidermoid carcinoma and MKN-7 human stomach cancer cell lines. It has a role as a metabolite, a tyrosine kinase inhibitor and an antimicrobial agent. It is a polyphenol and a butenolide.
11954132	-1.4825393 3.0170047 -2.7104745 -1.9364784 1.7688624 -5.35292 -6.6699543 2.1990356 -1.3449569 -0.957965 6.015344 -5.6288176 -1.0165187 7.5405083 4.031805 -0.38704202 4.399415 0.37306872 -10.1102 3.7035859 -4.805757 -4.170705 1.5259337 -4.460329 2.1276977 -0.09564881 -1.7875956 6.104155 -0.7751872 -2.0286682 -2.1120977 -2.5411315 6.0678368 3.6144118 -0.4462298 4.443456 1.8095446 1.6331799 1.3081635 -1.3004187 -1.9535909 -0.86087525 0.6344682 -6.405151 0.9868689 -1.4632229 6.9059734 -4.6920857 0.7194217 4.123643 3.5327554 0.93060136 4.717992 3.877408 -0.6003243 2.6123142 -5.937075 -4.182829 -4.271248 -0.6621374 -1.3236943 0.30798987 -0.5678389 1.591689 -0.9501763 1.0670385 0.71065784 3.0019894 -1.7199479 3.2084963 2.1057203 1.1411884 0.37738574 -0.4828325 -1.9208087 -2.3523588 -2.104271 7.349238 7.8335853 6.5445814 1.9404644 -3.9089217 0.19233543 -1.0708435 -0.83476245 -0.54347485 -0.39561462 -0.3152144 7.048045 -1.4347676 0.013292626 -5.8975 -0.627721 0.87024456 0.73412603 1.7470434 -1.7333603 1.8138405 -5.8467503 0.8238355 0.3273046 -4.0672984 -6.14187 -2.1008146 3.7427123 1.2328104 0.6651447 -1.9164456 2.3006508 -0.95202506 -3.2368848 -2.825885 -2.4967425 -1.4909533 5.593435 -3.9702737 2.0883145 0.13292345 0.79542416 5.4978533 3.0397475 -2.380615 -5.2229857 -2.1812894 5.9839015 -3.8647063 2.7534413 3.6108243 -1.9018686 1.0240301 2.7673013 -0.07725537 -6.7817273 3.0739253 7.548942 3.928933 -2.1546412 -4.5938215 1.4576877 4.868507 -0.88814867 -1.949574 -0.34550196 3.5047078 7.262088 -5.6511335 -1.2706482 2.274258 -6.153764 -1.2361197 6.8490086 -2.8034067 -9.214789 1.7221489 -1.2377124 0.5688307 5.1472697 -0.36659205 -2.4389775 -6.0403376 0.22363445 -0.52721655 -2.8278835 -3.6474428 5.6099873 -3.1796713 9.52085 3.6580825 -3.0325453 -3.3329082 -1.5831047 1.2719799 6.274114 -2.9276752 2.557087 -2.4454174 2.8495347 -3.3491938 -3.4900293 1.470502 4.843483 -0.51728106 -5.0882664 -2.7234209 3.4327354 0.4112677 -6.3402405 2.9598503 -0.7760361 -0.16826674 7.031789 -1.3061475 -1.1407301 -0.34638697 -5.797466 -2.0789456 3.208659 -2.9022012 -2.8071227 -2.50149 2.4026847 -8.4101095 2.3757875 1.5657439 -0.02962584 0.32558516 -1.4630672 -1.5565726 4.88267 0.1650565 -4.1359735 6.4275517 2.0019157 0.53012985 3.8941746 1.0799524 -1.6976421 1.7671825 -3.1465216 -1.9641712 2.7349768 -8.19446 -4.691919 -3.4337611 -3.4528267 -0.5551759 6.0045457 -6.038207 2.9522133 -3.7693307 4.499815 7.269816 3.6679623 -0.3322334 -3.2495642 -0.26562917 -0.23166354 1.4855741 -1.1852025 1.0096849 1.0636264 -6.4641676 -3.1046815 1.7507292 -0.56683975 -1.3088942 4.312767 0.8399421 -4.798659 0.7199984 0.84526134 4.35993 3.614018 -1.5760691 -4.4268184 -1.9114068 3.7769396 -2.1536195 1.9043651 -6.885623 0.38228315 -1.6438307 -3.3938317 5.1848598 -6.50762 -1.198684 -2.3944726 0.40579164 1.1666139 4.3245 4.073054 -3.7166104 0.294961 8.487909 9.42871 -3.957601 2.8760445 6.091753 -0.9292209 -0.4101618 -7.8791003 -6.291278 -3.7403803 5.8329473 1.9320897 -1.2764632 3.3983335 -0.6622728 4.255562 -0.7534143 1.062693 2.5635521 4.055876 -3.7519524 3.5210822 -1.1641539 2.2375715 1.5056005 0.42163566 1.6987699	7-hydroxy-3,4-dichlorodibenzofuran is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 3 and chloro groups at positions 6 and 7 respectively. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.
71581173	9.874304 26.829382 6.1538005 -13.745143 7.531991 -28.949965 -8.319616 18.92785 -5.0545034 20.13266 26.683685 -22.182798 3.530143 7.7272577 6.176958 -12.213343 10.115194 8.416236 -44.77111 14.166567 -21.28176 -18.687551 -17.329538 -30.09112 -20.66591 16.18663 5.3847685 30.264244 -13.857555 -19.524183 1.0013494 -6.3830814 0.50718665 20.928654 32.532906 16.15159 0.30819228 33.798702 -1.4525038 10.8643675 -10.991167 -13.121024 -7.16516 -9.708557 -30.452778 2.014957 5.125369 3.4678314 -4.8253255 16.185585 29.539381 6.527718 21.028528 18.507612 22.100275 -14.871228 1.7410378 -0.82543886 -6.4393415 -17.955086 3.4375174 -25.508886 10.074583 33.03085 2.241955 -0.06672939 5.3454394 0.56085134 10.619037 -5.9003367 3.4005842 3.1417658 -25.09828 14.500269 -2.004435 6.580723 -19.069523 19.269547 9.690056 8.161714 -15.076508 -8.811015 2.4075515 21.629026 4.365749 -2.7830358 13.061603 7.1304865 30.606388 -21.02595 -0.76563364 5.070389 18.199419 -0.30435494 -7.150458 -3.230361 14.054026 -1.9868503 11.256367 11.964743 16.209509 13.401726 -18.30568 -2.2606778 -12.486344 6.2755623 3.0752318 2.3732066 14.310722 32.263252 -23.390173 2.0441256 -24.544374 -7.501764 13.001857 -1.6105727 -10.213334 9.989481 21.712116 26.125362 34.845356 1.9926114 -25.506298 0.38585144 20.686054 -44.347744 37.76111 30.463095 -7.0095043 32.28678 27.075668 -10.659282 -21.879906 22.64284 36.073006 -5.4178147 14.035442 2.1037376 41.34827 18.613789 -7.967278 -4.011391 8.061895 21.955004 39.0955 -42.119083 -13.407804 39.85728 -34.836166 3.5949998 17.340515 -1.7103946 -33.768776 7.722161 -13.732053 9.908891 21.879478 32.826904 42.66465 -14.295536 -26.725803 7.0611534 -26.459927 -17.267855 20.805878 -7.7339997 32.998825 25.54657 -19.527966 6.6806345 9.142026 21.186392 10.3216095 -3.2905664 0.09278874 -4.529034 40.181618 12.612223 -15.696369 -14.924866 2.0333593 0.7614031 -11.506423 -1.5279197 25.549421 6.641269 -5.43481 -6.148627 9.563506 9.143542 17.145634 26.48385 1.5950199 -6.6816216 -2.8430247 13.485668 7.034174 4.1774015 5.8398366 1.5934188 -11.929589 -9.258692 15.932286 16.182299 7.1953235 -6.5978804 3.1509666 -7.7383676 13.350997 10.140328 -1.9046513 6.5769925 10.077689 -10.286562 4.3569665 7.5272446 -8.625595 2.0467446 22.178366 -7.7370653 -9.215294 2.657661 -15.590979 13.042883 -39.47543 -4.1224537 -15.473535 -0.76121515 -5.853309 7.400632 3.329839 14.241181 -11.005413 -11.472041 1.0130651 2.514587 32.07424 -5.511069 -11.924101 -8.638131 2.6221857 -3.6664567 2.181964 -8.183686 12.7422 5.0109615 1.5254211 -10.548105 -9.157137 14.318074 23.913906 7.632368 3.573569 3.7371387 2.0566957 1.8238626 15.012687 -27.447102 -17.445518 -10.118161 0.8726308 -15.844207 -8.090423 -8.312741 11.594539 -2.9394145 14.3222 -5.7305975 19.796808 -9.826824 -8.289294 1.5720638 12.441212 0.5302366 18.496923 23.36175 -7.1062346 -14.073402 11.527375 -5.074098 -7.0432825 -2.1906095 -13.277146 0.24665904 22.46922 -0.22157648 2.1810715 -10.691272 17.857042 5.0244393 21.215672 -1.4931529 21.096695 -5.3132043 8.752116 -20.911564 4.4849944 8.677313 9.118583 11.149402	(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA(4-).
126456503	1.9640917 7.613429 -0.518387 -4.769488 -0.5564855 -6.8461475 -5.2151384 4.221967 -4.6909676 6.492274 4.1160464 -7.7648125 -0.97796994 2.9007998 0.6085433 -3.8394856 1.6142783 2.9935958 -10.8202715 2.6743283 -6.658175 -7.9574933 -3.542263 -9.502298 -3.509003 8.029996 2.7545485 10.115112 -3.232517 -7.2315073 -1.1975776 -5.949024 -0.7743757 6.7730484 9.034205 4.674883 -3.340276 10.13516 -3.5416045 4.980489 -2.1978192 -5.3141994 3.5294094 -1.2257513 -8.516589 -0.0059351623 -1.1112567 1.8542902 -1.2562535 6.2471423 7.205877 2.252842 7.310698 4.3071313 3.2364597 -3.178301 1.229451 -1.4920554 -0.029513538 -3.519872 1.3799853 -8.061334 -0.12794545 7.7720127 2.7739296 -1.4432651 1.9188488 1.575502 2.665126 -5.375816 1.9334897 2.3955593 -5.7317176 2.1102705 -1.5640111 -1.3184351 -2.7311668 6.725283 1.4392444 2.0637302 -4.6641703 -3.7904155 1.4949063 4.7850103 2.5921888 -2.2106013 1.9582928 1.5406432 9.118721 -5.5243382 1.4998314 3.976764 5.279927 -1.8108447 -1.1996285 1.3564696 -0.8045918 0.07921768 -0.48052016 2.026186 3.151586 0.26533043 -7.116854 -3.0962024 -2.3972385 3.6597707 -0.55623955 0.7590822 2.6531355 7.2015357 -6.399584 0.48322093 -7.9251647 -2.116812 3.2126822 -1.6425941 -1.0159495 2.7246733 4.4840336 8.034931 9.869482 1.7474318 -6.3204455 -0.55150944 4.7951474 -12.551886 8.780114 9.248604 -3.1698248 5.2754745 10.316646 -3.8189435 -4.5841217 2.0683067 7.8341136 -0.7460134 4.000597 2.14211 11.025918 1.7708924 -3.4265604 0.4195276 0.79889095 7.242467 9.610743 -10.130474 -3.7575362 7.2765384 -6.0104623 1.2260706 3.164929 -2.4990368 -9.562247 1.7816861 -4.0352745 1.3836945 6.380387 7.8096595 11.002423 -2.2680905 -9.64072 3.9493155 -3.5528903 -6.7723703 6.0551696 -1.4088763 6.751071 6.754091 -5.639937 4.660929 0.4188378 7.7927847 0.6100886 0.30369046 -1.0643471 -1.5376141 8.8715515 5.0770574 -6.446754 -7.4302983 2.3337 1.6453762 -7.837682 -0.15949066 5.817423 1.506176 -4.344035 0.87514144 4.867557 7.1648927 4.6237435 10.235233 -1.2124451 -0.10328239 -1.5362659 3.8119464 4.288406 5.2367263 3.7712452 1.3015097 -4.310575 -3.4187622 2.8273692 4.5131273 2.2861454 -4.413496 1.0499996 -2.9861603 2.3006508 0.14988291 -1.0582731 2.0078816 4.5561333 -8.306363 2.166816 -2.128241 -5.6883 -3.063496 4.358793 -4.90881 -0.66835177 1.348539 -4.287546 4.989996 -13.559613 -0.74784577 -4.259423 1.0956414 -4.475754 3.9953704 1.6125588 2.5255659 -1.6880271 -4.255904 0.7661176 -1.3351076 9.516932 -1.5987424 -4.3386126 -3.8285644 -1.7429407 -3.4371874 -0.59075546 -2.8971596 3.7230577 1.3501003 -0.079406574 -1.1059185 -4.7532253 3.1554017 8.050246 1.6977246 -2.4153297 4.4567437 2.2417514 -2.4662876 8.762604 -5.7292485 -6.829187 -4.1861606 1.3635824 -5.8028307 -2.3584237 -2.2573836 1.3750228 1.3055007 4.2201824 -5.2559943 6.196382 -2.27376 -3.917581 -0.8651629 0.7066864 2.0688038 3.9744074 8.046841 -0.09414318 -2.3918457 4.1371617 -4.5658293 -6.6544538 -0.15757552 -1.6455634 -0.056735605 8.293168 0.8074212 -1.5349047 -0.12730588 7.0255213 4.921806 4.4159393 1.6223415 7.42617 -1.1257752 1.3891592 -6.5982513 5.5559645 -0.8275714 3.64244 5.1414623	20-hydroxyprostaglandin A1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin A1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin A1(1-). It is a conjugate base of a 20-hydroxyprostaglandin A1.
53297457	-14.336412 30.978014 -14.717798 -5.674995 2.8032851 -49.557198 -11.590346 7.572015 4.6251583 8.905606 18.734028 -36.598118 -12.574014 34.479687 15.308075 1.2995492 18.405916 -3.9237404 -70.051994 30.867542 -30.570608 -42.83186 -18.750416 -25.46146 -13.284666 14.169647 -2.5876067 37.25945 -6.683733 -23.210527 0.6458947 -13.790134 23.822273 37.323627 28.067684 17.992392 -8.575379 15.961925 -5.907976 -4.472363 -23.715094 14.578808 -1.651647 -22.926981 -14.600822 -15.560335 24.481468 -1.8018602 2.2938035 39.808357 27.198895 -10.084718 29.638409 16.27351 20.89889 9.532791 -23.096231 2.225887 -25.051208 -10.237319 2.15932 -7.103461 1.8976319 28.514935 -15.582971 -2.245595 18.693895 26.569021 -5.391193 0.021257296 4.1244287 20.464855 -29.15545 -0.15036342 0.86662555 -22.576267 -44.405758 44.34075 34.75063 35.301422 -1.2618161 -26.502247 -4.244681 13.4583025 5.431876 -11.17576 15.067442 -6.1903667 47.297268 -16.655632 -8.895338 -22.728271 -3.5809662 9.289412 -9.483262 14.620669 14.763283 6.241549 -18.29248 -7.6791124 15.895689 -25.187302 -49.23206 -8.234372 40.63403 5.7637553 -4.4303293 -16.986345 6.107648 29.117249 -30.631739 -14.294944 -12.940699 -11.014747 47.937523 -26.98907 12.6215925 1.3719009 19.103737 35.966797 23.710121 -1.1193336 -44.531338 -10.34232 43.20704 -53.24707 53.501606 30.518497 -20.346422 27.336746 21.373777 -1.5261208 -51.552013 35.416096 65.92732 22.510214 10.312541 -15.831555 39.637882 41.688877 -12.65828 -11.901343 -0.56319284 24.411299 61.467552 -36.755478 -21.28776 36.287376 -47.643234 4.284018 37.56345 -6.1165504 -69.63204 9.400069 -7.4573045 4.905958 57.130566 14.211168 21.954254 -41.26994 -28.77054 3.3059483 -38.463177 -12.743127 25.21241 -19.065485 81.84951 31.352844 -36.557903 -28.565397 -1.37626 26.757519 39.20829 -15.625662 0.84237766 -20.396627 33.102974 26.451078 -17.232126 7.907763 -2.2864122 -2.5650163 -41.356274 -17.221018 23.878729 -12.5842495 -18.811613 6.785464 12.575742 -1.5589274 39.152756 13.95032 9.57097 0.43456185 -20.608912 5.1384416 24.276684 -6.0644164 -6.686359 -2.5686674 3.520566 -40.8856 23.8821 37.564438 11.975324 5.54547 -2.343405 -8.182966 21.272615 20.04265 2.5816486 21.61482 0.30283728 -12.95464 17.782715 17.701492 -6.4359117 12.313482 -0.21118218 -13.402892 14.598083 -46.685905 -24.82867 4.0125566 -36.532368 -24.371902 6.5280495 -15.33717 4.5325055 -5.967674 12.347827 37.654575 11.640658 -3.820341 -14.062551 -0.5017098 12.938249 -1.8169706 -15.404983 -15.01472 -0.07334897 -21.947891 -20.935781 5.6519113 7.636628 -15.862639 13.758288 -6.161618 -13.336823 -3.388429 25.163061 29.702202 -4.6678076 16.01376 -11.817819 15.792763 22.814045 -36.560654 -4.143713 -15.240798 -15.17003 -23.995102 -25.209658 9.006818 -26.272615 -8.082349 9.154577 9.476754 19.86526 10.488046 12.087514 -14.066685 2.00031 30.729395 54.056263 -5.283535 12.911322 11.611829 3.1950626 -1.286577 -42.62938 -35.08767 -18.731094 31.995916 32.274204 -31.961763 -2.5753107 -3.7966032 44.757183 2.4478302 9.265168 -18.047796 49.735332 -15.589292 10.315304 -36.580223 11.427944 -5.040882 12.377564 24.54637	Oritavancin bisphosphate is a phosphate salt obtained by combining oritavancin with two molar equivalents of phosphoric acid. Used for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms. It has a role as an antibacterial drug. It contains an oritavancin.
10851	5.2586765 9.092587 4.2085047 -12.816375 2.8102536 -8.960665 -6.618562 10.486435 -9.346322 5.665679 10.902885 -13.561936 3.3592787 -7.853566 -4.53101 -8.02944 -1.2311714 10.663653 -16.065443 -2.0973175 -9.28044 -4.973712 2.6364272 -21.793606 -3.9627273 11.240074 0.30535197 14.408528 -11.454084 -10.788472 1.8981814 -9.967395 -3.2485602 10.181619 11.1655245 9.223898 -8.9170885 24.588337 -2.299792 13.653014 -5.582523 -13.786692 -1.2871425 -6.874607 -18.213581 -1.4726819 -4.984394 7.3790903 -1.459894 12.21616 13.693364 7.0688086 9.537401 10.310849 8.920212 -12.199944 3.9864275 -3.9756896 -0.50144124 -4.453098 -4.290166 -19.427961 1.9340451 22.551146 9.958107 2.0861945 -0.20713505 -3.2545877 9.098094 -1.3795872 -1.1009505 -2.3324673 -9.991037 11.06013 -4.744929 -0.018250495 -3.8504965 11.094938 2.490224 3.9030247 -12.078038 -3.5462701 -0.23533304 12.518321 4.805695 -0.1746853 6.6136384 7.8830676 22.117344 -11.837103 5.4398518 11.686334 9.402378 -0.65624154 1.267004 -1.7287995 5.753847 -1.6400754 11.579286 12.041875 9.634955 7.3100133 -8.551218 -1.4143687 -18.189745 8.619977 3.909195 -0.15273097 4.2165375 17.329617 -6.959678 8.61462 -15.017496 -2.5620623 1.4443412 0.886211 -2.997394 7.1391654 10.969059 14.628521 20.058151 5.3609905 -11.571907 -2.9221418 7.254172 -26.351112 13.937941 19.48892 5.151868 12.6348505 20.838009 -11.711667 -7.9377804 9.714471 13.714945 -2.6212783 7.0367837 7.149667 24.16781 1.1713938 -12.572504 1.5072935 -1.7122347 7.839306 20.235447 -27.875378 -8.462931 19.04173 -14.165949 3.7763357 6.004404 1.3840163 -12.219254 4.580231 -9.623645 6.6479297 12.249447 19.712385 28.00056 -2.6049292 -20.685135 3.3640304 -10.964751 -14.119485 13.17621 0.85349137 12.822006 17.31165 -11.074134 14.052563 9.830138 16.563057 -3.6446228 3.3903403 -5.010256 -1.5120928 25.30614 10.335772 -22.605045 -23.64941 3.4951158 2.219937 -9.38358 3.8440409 12.823069 8.248727 -4.35233 3.1895137 8.861293 15.778423 3.8106542 24.164385 -3.5975342 -0.5231184 -0.9835863 -0.18566716 3.6481407 13.870131 8.484467 3.5489342 -14.164747 -2.351111 5.910669 8.203555 2.600149 -12.408179 2.4312918 2.1163614 -0.24231143 3.974124 -9.276951 -2.5447395 10.353979 -16.604712 0.663478 -0.35604203 -12.947255 -4.8983145 17.644299 -4.7564473 -6.211136 11.841311 -11.663643 10.012218 -33.53946 5.1349535 -8.769955 2.2579231 -12.791408 11.719251 2.578028 4.538087 -10.827755 -11.830383 2.6366968 3.5311842 22.893148 0.30462056 -8.817945 1.6893057 -0.9983635 -3.911502 6.7842574 -4.4246426 5.506132 4.188246 5.7843757 -3.6535666 -6.895423 13.048471 11.060687 -2.1613586 -3.5567598 0.5519252 3.3004115 -5.2068233 11.263611 -13.343039 -11.151391 -7.651792 4.5620513 -11.038479 -0.4369364 -9.229249 11.86268 -0.55262125 -1.1103007 -11.389896 13.5395155 -6.5304356 -9.179357 -7.41016 4.9711976 5.8650084 2.8201246 20.525364 -8.491477 -9.375151 13.439423 -6.4548903 -9.554154 -1.9769828 -5.7152224 -3.9724145 15.900826 8.708382 4.6241646 -5.2768784 11.261024 9.06878 17.285524 5.3792458 13.177443 -1.015088 8.028581 -14.667516 9.870549 -1.7422724 7.547678 10.619275	Trilaurin is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by lauric (dodecanoic) acid. It is a triglyceride and a dodecanoate ester.
79954	1.7204053 10.111986 -8.221589 -5.0005884 4.447187 -9.85061 -10.782906 5.12292 -5.246302 5.1054635 8.904909 -12.567376 1.1368326 15.730542 6.7391148 -5.642206 1.7472515 1.1964116 -14.481837 6.4622436 -6.1673613 -3.8232474 1.0781573 -7.206831 -0.40952584 -1.1729019 -2.9581866 6.791961 -5.7053256 -5.1716 -1.4330696 4.000662 4.9778724 9.498435 0.7824385 7.786306 -0.88079756 2.4410737 0.5385071 -2.8283155 -0.5214848 5.214678 3.6785557 -2.0708277 -3.8918655 -0.25035492 15.000846 -8.227724 -1.3251048 3.742324 6.467069 1.666568 5.5882316 5.8240595 -4.5450673 2.135599 -5.6438255 -6.9571123 -6.8702493 -3.3176317 0.058713615 -1.4885857 -0.239814 1.4393752 -6.552237 2.1323473 -1.9790411 4.3474464 -3.9492624 4.238758 3.6744952 1.603734 -3.909158 -2.8213592 -4.3253984 -3.1263618 -10.110213 10.96932 14.129095 10.819057 4.6464977 -7.8848124 2.7850387 1.8207297 -3.329052 1.8498584 -0.9443989 1.2213539 11.223391 -5.758857 -6.503263 -12.019558 -3.6312337 1.7872179 1.3589154 3.504335 4.564024 -2.845139 -7.0177727 4.3807774 -4.9719872 -10.674919 -9.019196 -1.6209986 7.4263806 0.3803894 -1.1717014 -6.270519 3.29089 2.9892411 -10.872085 -2.3774295 -6.838225 -7.5135665 10.31549 -4.5824122 7.69545 2.658418 -0.98058033 12.281404 6.754644 -4.9355245 -9.774009 -4.5287533 12.949128 -7.1295457 12.431956 5.1522355 -1.6948608 4.280287 6.254922 0.7108282 -10.346233 2.5436168 11.137721 1.6684401 0.21488233 -7.405088 1.5275432 8.007485 -5.023318 -1.3274862 -1.531399 4.7632303 15.268702 -4.9939785 -5.0828185 6.3831625 -10.830181 1.6112995 14.313489 -7.703558 -12.434108 0.5461807 -6.1617618 -1.4824594 4.898122 1.4877481 -0.16826132 -13.27055 2.912904 -1.8161883 -11.285317 -0.89962786 8.849079 -6.2203803 13.758533 6.1260734 0.043535292 -4.3562794 1.0359967 -2.3509939 12.580054 -1.5299286 4.8899794 -2.5920136 8.693518 0.60492 -4.1798544 2.826007 8.096455 0.96180636 -5.649119 -6.431076 6.734188 1.24949 -7.871273 4.667843 -1.277719 -2.225767 16.140388 -1.8799965 0.7782736 -1.5429702 -7.7581625 -6.125262 1.77756 -2.3107343 -3.5625093 -4.8184657 3.524872 -16.247282 3.5568242 3.112992 1.9010333 5.31249 -1.690081 -3.528086 13.009632 5.0298276 -4.1561913 14.104604 5.4147105 10.492306 8.42724 6.708926 -0.6947229 6.575855 -5.522718 -6.341425 2.3048728 -17.667421 -10.476259 -5.7808414 -10.303843 -2.0233662 12.92145 -7.3872304 4.9876513 -6.7045135 3.4831004 16.120544 2.9817765 -5.236277 -4.5516768 2.023534 -3.254832 1.4759777 3.693226 -0.56852794 3.0553627 -12.383951 -5.0951953 1.5211972 -3.807342 -2.131965 9.284877 0.009564146 -4.0155287 4.86787 0.18466692 9.00204 7.347354 -0.19386464 -7.184489 1.214363 5.975931 -4.334593 2.2765362 -13.831017 -0.2173123 -4.6618967 -9.619539 10.176414 -8.735325 -1.6585904 -3.3993673 3.137097 -0.26064718 11.146817 2.896981 1.084576 2.1640203 11.910724 15.340688 -8.360819 7.8128476 6.0292454 1.7743198 -2.0619025 -7.3823423 -11.222749 -3.585119 12.687681 4.663434 -5.7365794 9.271961 0.2706673 5.8207254 -2.2072294 3.5542452 -1.36623 8.423267 -4.559027 1.5211626 -7.2174845 0.781436 5.5083194 0.09564732 1.910845	Primuline (acid form) is a member of the class of benzothiazoles that is 2,6'-bi-1,3-benzothiazole substituted at positions 2' 6 and 7 by 4-aminophenyl, methyl and sulfo groups respectively. The monosodium salt is the biological dye 'primuline'. It has a role as a fluorochrome and a histological dye. It is a member of benzothiazoles, a ring assembly, a substituted aniline and an arenesulfonic acid. It is a conjugate acid of a 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate.
15606546	1.4215902 3.533817 2.755877 -2.3362718 0.7629987 -3.157888 -2.4842446 2.0747821 0.002037704 3.1624086 4.8946133 -2.31238 -0.8429878 -0.37083125 -0.050041802 -1.6901726 -2.577187 -0.057128545 -2.16036 1.1043984 -3.8022687 -2.8852785 -3.0429645 -2.4021473 -2.154289 0.71592647 -0.16611725 0.98652077 -1.4563153 -1.8122934 -1.272404 -3.0804584 -0.3738568 0.58939207 2.23135 1.841227 -1.2657117 3.7703228 0.1966176 1.4351106 -2.2711911 -4.507043 -0.52253854 0.7868403 -0.84585214 2.6061285 2.469348 0.22703084 -2.4442341 1.2511069 3.755937 -1.4795141 2.4957001 1.9074769 1.3194612 -2.0020475 1.746947 0.047218308 -2.38674 0.12599586 1.4631623 -0.59574556 1.0477865 -0.33827975 1.141439 0.99068516 1.6329229 0.39324397 0.3818006 -0.9654691 0.30146167 -1.3383555 0.10555409 0.48044902 -1.3316982 -2.1097627 -0.5303549 1.6509748 2.7255993 -0.5828585 -1.595156 -3.5777009 -1.6430842 0.11518666 1.0261371 -1.9476945 1.0846922 2.4709861 1.6909791 2.367848 0.1182833 1.4180646 -0.053244874 -0.26882154 -2.513324 0.22919172 1.9685652 -1.0501913 -0.19798765 0.20090136 0.35031945 2.1314285 -1.4981523 -1.1246773 -1.9762545 -0.2590572 1.1685325 -1.1783724 3.1613204 -0.033882692 -4.0354652 -0.9270449 -0.0794498 0.78638035 2.4863236 -0.31128916 -3.130088 -1.4439452 0.91479766 1.5468876 4.2850995 0.0008689761 -4.0771112 -3.0599954 1.3696156 -2.1638954 2.8445776 2.264417 -0.37631464 0.61002684 -0.7106428 -2.362536 -1.5555859 1.6987838 -0.12910664 1.602449 2.7544322 -2.8211405 4.7472014 0.5213338 0.5354949 0.16020381 0.58950573 2.5956936 3.7284162 -0.9278696 0.2395812 5.7931952 -0.862969 0.95190406 1.5154318 0.4358489 -1.6750981 -2.4097435 1.1078287 1.5871811 3.0778282 1.3976687 1.9340727 1.7181822 -3.0500789 0.56481254 -2.716096 -0.5341726 1.6960317 -2.1264849 2.7883573 2.1435394 -3.9738996 0.58089566 3.2006435 2.6343908 0.8668625 -2.7342098 1.7368866 -0.6401346 5.529691 3.0108013 -1.1126206 -1.818098 -0.19370991 0.3073516 -2.2680104 -0.8617441 -0.622216 0.51305836 -1.047412 1.2891276 1.656249 0.6254596 2.213093 5.1041718 -1.7894942 0.6456114 -5.2568665 1.1462669 0.5173639 0.42969713 0.38034156 0.6648733 -4.049336 -1.2780504 2.8207731 3.54591 0.2423086 -1.2322665 0.7975343 -0.16382775 0.82760024 2.9866314 -2.108004 0.9092829 -0.76103526 -0.060995996 -0.6350669 -2.2481754 -0.9185022 -0.4427986 0.6254106 -0.7765194 0.16552883 0.5279745 -1.0990198 1.0188425 -1.4638631 -2.3740752 2.885425 -1.9803814 0.09943375 -1.6443944 -0.90507793 2.0254552 0.36211723 1.5638969 1.5770425 -0.21408263 0.21477786 1.1596587 0.75543565 1.7319021 2.471672 -1.501833 -1.2649764 -0.115456805 2.3905482 -0.2465388 1.4864035 1.2600284 -2.5229876 2.537102 0.9100997 2.0447133 2.52953 -0.5873982 -1.1723628 -2.68886 1.6674007 -5.028726 0.6198329 -2.365277 2.170965 -0.9090623 1.1916628 -0.087066524 0.740293 -0.76325977 0.94164395 1.2502861 3.616706 1.5970114 0.3064754 1.6134468 2.8790975 2.1721284 5.0313454 -0.08093795 3.3437192 -1.9117498 0.24534047 -0.14544058 -1.4196253 -1.4370394 -2.826311 -0.7048615 4.3778243 -2.061725 -0.37757632 -0.35464123 1.55523 1.4334083 4.5470176 1.2259899 1.5114826 -2.6508136 2.949783 -2.0587354 -0.8895611 -0.28491685 2.4801254 0.6188367	Ethanolammonium nitrate is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethanolamine. It has a role as a protic solvent. It is an organoammonium salt and an ionic liquid. It contains a nitrate.
132472332	5.323706 9.4696245 1.2968209 -4.66821 -3.490551 -5.844854 -7.2685113 1.1859196 -10.973825 9.754877 14.790353 -6.3130236 5.2604775 4.341006 2.4897096 -5.587487 6.812429 6.304948 -11.885933 3.4468446 -1.2277138 -2.050578 -1.2914635 -7.8118563 -6.374126 5.6170545 3.7356179 12.585174 -3.7139366 -6.9487505 -0.5492708 -7.104786 -4.2173257 4.542173 16.051842 6.501152 1.3988264 7.52168 0.037791934 5.093379 2.4928927 -8.754672 -0.895802 -1.2708014 -7.6867104 2.9944146 0.1577576 0.6684418 -3.4339275 2.6982088 9.855932 5.5294538 8.253842 6.654004 2.015447 -4.612911 -2.9538047 0.12248306 0.7082107 -3.7583075 1.9010947 -8.165192 -3.2508767 11.109274 2.4635944 1.0849785 3.727991 0.63251 5.722541 -12.507099 6.02901 -3.107978 -4.664315 -0.50430703 -0.43662056 2.753408 -4.469575 10.361745 4.5999165 3.0367627 -2.3798072 0.54627705 3.406356 11.25761 2.620097 -0.4419299 -3.3981469 -1.373774 9.500137 -9.449047 2.9520862 3.9986134 8.288087 -3.2992394 -4.7354608 -0.53225774 -0.8377727 1.3844923 0.9591217 2.5767436 3.8616204 -0.9152434 -6.4658117 -0.13482577 -7.247327 7.089665 -0.3635509 -0.0056833476 4.872309 6.322173 -5.188267 1.0919081 -12.307827 -6.760612 -0.8230224 2.9329438 -8.808767 6.592095 7.598548 9.712391 15.1304035 -1.376515 5.1901903 0.525365 10.644633 -20.527254 11.101558 13.098149 -5.887408 12.432796 10.016977 -8.380546 -5.261768 2.3836486 9.934042 -4.2342134 5.02638 -0.10956434 11.317536 6.587701 -1.678067 -0.17844638 4.8015175 5.8710737 9.37019 -13.840253 -3.5437136 10.188922 -7.375205 -2.759685 -1.5353285 -3.0730538 -12.708463 1.8950129 -1.2733482 -0.7855769 -0.24091062 7.7863007 13.908616 -4.546158 -11.814534 7.60216 -0.72200954 -5.110656 10.433407 0.6859982 2.8681548 11.434811 -3.9847174 4.6448655 -0.5771981 7.6264772 0.0847587 4.607406 -0.18039644 3.1293337 10.380202 2.6508133 -3.6578417 -1.2635666 0.99158895 3.91326 -5.7980475 -1.7558255 6.6634836 0.5738937 -4.814572 -1.640175 4.1456256 5.9048758 2.1243505 10.973472 2.0378633 -0.79412293 2.4903247 7.3610406 8.056812 3.0547056 6.426349 3.920545 1.1468627 1.176886 2.1138709 1.4195933 3.989136 -4.6424365 1.196364 -8.280242 3.6293957 -3.7244923 -3.4777668 3.2836003 8.47264 -10.1175165 5.1914315 -4.43569 3.3375192 -9.57653 4.416901 -4.2090316 -3.166224 8.501869 -7.052042 3.8874938 -15.726045 3.9836698 -8.654224 -3.340577 -4.5236473 4.3798184 6.759793 1.5760748 1.5302253 -5.3703365 3.7183914 -0.84200364 10.288099 -4.742838 -8.285068 -8.974779 -3.3663304 -3.632569 -0.7700616 -3.2127795 -0.4866628 5.2985625 -2.4380426 1.554499 -4.757419 11.336068 11.063397 4.104047 -1.8053995 2.8964088 5.6508837 -4.978529 11.578234 -2.4468174 -10.984932 -7.270273 5.3482933 -5.562928 -4.9829516 -4.19356 -0.036008455 3.1685963 8.595686 -3.5454834 9.4688 -1.2538558 -6.134354 -1.9572456 1.4073542 3.2028391 -2.8425114 13.112008 1.4000708 4.045078 7.2293363 -5.451523 -9.411954 8.339268 -4.400206 3.1324103 7.87363 7.937344 -0.15161252 -5.4989467 8.457394 8.417419 4.295212 1.8403748 5.8314943 -0.7763038 4.621737 -1.2264113 2.3582323 0.95779157 0.8298838 2.1041052	17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoate is a docosanoid anion that is the conjugate base of 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoic acid.
14484	-0.9812868 0.54251873 0.31856304 -1.5494072 0.6274312 -2.709536 0.80287933 1.1886063 -0.69324005 2.1703753 1.4644184 -1.2461876 0.60805804 -1.8696988 0.12593901 -1.5819769 0.05563779 -0.9534217 -2.4948225 1.9175442 -2.4069607 -2.4341698 -2.679989 -3.5982034 -0.73968583 1.7390902 2.1449425 1.6468761 -0.6576348 -2.2810867 -0.5293705 -1.1161164 0.17081654 2.3642101 1.2811438 1.660629 -0.33392975 3.2056432 0.15474889 2.5186412 -0.65823305 -0.38672054 -1.0149441 -0.011204928 -2.1713467 0.117173046 -0.33161688 1.3353964 -1.0007185 2.3170679 1.1197885 0.381454 0.83370364 1.7228223 2.2416005 -0.8310108 0.93743706 1.0517004 0.14190334 -1.1320683 0.6200074 -0.20814095 2.5588543 1.0927098 -1.6122842 0.8735107 0.9390935 0.01997754 0.08154623 0.20797512 0.39693847 1.1992607 -3.3902798 0.06872067 -0.7586036 -0.7224097 -2.0437403 -0.60465205 0.42842206 0.3511082 -2.2539377 -1.6256418 -1.8573982 1.8152282 1.8299267 -1.1996944 0.24167544 1.0257329 1.2055966 0.32845783 -0.75527275 1.6599821 -0.29772368 2.3563128 -0.5521688 -0.43695295 1.0045295 -0.9739605 0.38067198 0.5947721 1.7063853 1.3627999 -0.8161789 -0.094206855 -0.7130358 -0.6439233 -0.3120842 0.27568007 0.38838577 3.0685112 -1.0732325 -0.20433307 -2.4928234 0.011548683 0.98747456 -1.4429108 0.8350585 1.319548 -0.16151841 2.4263945 1.4953722 0.1544103 -1.0293267 -0.10315812 0.14835273 -2.6335108 2.9029374 1.4994702 0.058456644 2.553596 2.2868364 0.05662203 -2.7982588 2.961289 1.950962 -0.6516326 -0.5363102 -0.14156246 5.4287834 1.5453265 -1.2993716 -0.54911125 1.0528343 2.6077242 2.805226 -3.8519847 -1.023357 2.8401074 -2.816779 0.798712 -0.09708288 0.4756993 -1.3250206 1.7766187 -0.3821784 -0.56355864 3.0913575 1.5912054 3.4148326 -1.1483039 -2.858123 -0.78697103 -1.7307197 -1.665509 1.82702 -1.3873187 1.900976 1.8662021 -2.425101 0.51973563 0.35660577 1.4274019 0.6640382 0.2695069 -0.3148661 -1.0229659 4.3799095 3.5344005 -2.5921319 -2.988387 1.3782814 -0.8877083 -0.54366374 1.3339237 2.0717797 0.82632995 -0.6288545 -0.16384795 0.8380619 0.63584816 2.4298985 2.2406716 -0.1310689 -0.26077846 -1.2507981 0.8270302 1.6231629 1.1641722 1.1344709 0.099896364 -1.8192797 -1.0561004 1.8455548 2.720929 -1.2562994 -1.2777916 0.8725388 0.80812025 -0.09398634 1.213898 -0.19993599 0.17465964 0.26534578 -1.0402188 1.5508896 1.5218581 -1.8876761 -0.31964582 1.207092 0.25409368 0.50629044 2.9913363 -1.7700095 1.7336946 -2.7211027 -0.14643142 -1.8935391 2.2600133 -1.0287676 1.3277378 -1.2322388 0.18416032 -2.874903 -1.4833844 1.13348 0.8030856 1.1706344 -0.23343016 -1.1340076 -0.015455842 2.1821887 1.0011464 0.31916216 -1.0267785 0.60983896 -0.6179621 0.2772458 -1.2384409 -1.3707204 1.0976367 2.7437055 1.2245494 0.88483524 1.6150035 -1.3701987 -0.008941233 1.3720747 -2.777309 0.39283803 -0.22594808 -0.26187652 -2.5343206 -0.61578715 -1.1733114 0.66409725 0.31448668 2.2604847 2.0065937 2.7175388 -1.7133306 -1.1700445 0.37576857 2.6430042 1.323073 1.580968 -0.1768816 -0.78932095 -0.46933284 -0.1624175 0.21390972 -1.219498 0.56901276 -0.72359836 -0.52168053 2.6906428 -1.2863269 0.30714852 0.45131335 1.7258029 -0.5544297 4.1622615 -1.7547768 1.840502 -0.62493753 -0.85225135 -3.9082258 -0.39914307 0.6853931 3.0043168 1.4533887	N-acetylcysteamine is a member of the class of acetamides that is the N-acetyl-deriavtive of cysteamine. It has a role as a metabolite. It derives from a cysteamine.
11966207	4.944712 20.4451 2.3693948 -9.88126 3.3700848 -25.532541 -4.409524 15.919538 4.6388273 16.583971 18.10229 -15.088783 2.534698 10.589225 8.651916 -11.094257 9.950884 -2.191442 -37.911884 10.595776 -17.167065 -19.571966 -21.046183 -19.776562 -17.958918 4.4478145 6.395717 25.593386 -8.69247 -16.736877 -0.9370926 0.9539093 5.557702 15.952957 23.292635 9.641613 4.2535768 18.801222 2.1851134 1.7999836 -8.069719 1.3319316 -5.613163 -11.997803 -21.210508 1.8522319 7.0486274 0.8166217 -2.2618444 11.867167 22.929018 -3.7678268 15.052822 15.259603 20.315895 -5.228292 0.68737996 -2.0462508 -8.541065 -17.032005 7.3299923 -13.007677 12.064529 20.858068 -9.550293 1.7637293 7.6218834 0.18781298 8.998097 3.8076816 3.9071274 10.535835 -27.177826 9.648921 -2.4665356 2.9353647 -22.006098 10.020139 7.8074846 3.4139833 -11.305846 -8.97974 -3.0990183 11.049915 3.6246634 -3.2820795 11.409353 3.8380494 17.645018 -10.605119 -5.8020716 -1.1441494 11.816853 5.48559 -6.483805 -1.3086637 17.65248 -3.0306695 7.080163 0.62676024 11.714856 7.12382 -14.698988 -4.1471353 -2.2439501 -0.21644433 0.5771868 -1.2303562 9.750352 22.686253 -18.674082 -3.3344882 -17.32983 -4.3152504 11.524093 -5.9209185 -5.3373322 4.885517 15.272483 18.986149 19.603262 -0.55438703 -17.794468 2.0189548 11.473022 -27.944134 32.665184 18.227076 -5.7068214 24.261663 14.162224 1.3072567 -23.08723 22.690691 30.674578 -0.5560685 5.9245815 2.0542088 35.82211 22.194899 -4.56086 -5.5565925 3.434322 20.23457 28.930677 -34.091217 -8.320997 26.05991 -29.937218 4.5610504 11.78331 -0.20114245 -30.60001 8.157902 -4.0570703 3.6594973 21.82287 25.43121 31.02846 -16.175264 -21.191252 2.967782 -22.121113 -14.2307825 9.115897 -11.356995 30.295422 17.018562 -19.662226 -1.7388189 8.487272 16.873882 11.614426 -3.5097764 -1.8856537 -8.429954 29.239946 14.182042 -4.241845 -5.800926 1.3679037 -3.0933194 -11.398383 -2.1379013 18.769083 3.1729321 -5.3570347 -4.118396 1.7756237 -2.2442756 16.036251 16.48045 7.239759 -7.0029416 -3.1739151 8.407748 7.66749 -4.335713 -1.570381 0.8097771 -7.110897 -9.077432 13.8978195 18.657011 1.1921514 2.3416517 4.616308 -6.089778 13.31922 13.062868 0.9831753 6.9888783 0.48761675 -0.67555773 4.6633124 11.249722 -3.1800544 7.843892 15.369836 -1.5447873 -3.021009 -3.486538 -11.913507 10.1615095 -20.631626 -5.9522986 -6.9859767 4.145357 1.9751469 -0.755002 0.38098568 13.995073 -9.655157 -8.491977 1.0229896 2.796236 16.98852 -7.287341 -6.7522373 -10.184023 5.39799 3.6902478 -1.6678956 -6.7042327 9.563404 -0.430123 1.0485145 -8.592787 -6.09307 2.500287 15.064136 7.210481 5.668309 1.6023022 -1.9328914 6.50605 6.6631966 -22.514425 -5.886059 -3.7820842 -5.105693 -15.158934 -7.383172 -1.4213389 5.2537575 0.7554556 11.148964 6.25993 10.664209 -7.6930237 -2.4534185 4.135854 15.248901 0.31707695 21.360388 8.291904 -3.6309364 -10.773612 1.6586754 2.8558078 -4.8998055 0.4383822 -10.83825 -0.13078319 14.294845 -11.488596 -0.95077693 -6.577036 13.997408 -1.388533 18.574965 -2.8202696 17.162533 -4.2274284 1.190429 -20.579346 -1.4829823 10.735977 8.10257 7.5042243	Farnesoyl-CoA is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of farnesoic acid. It is an unsaturated fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a farnesoic acid and a coenzyme A.
11362101	4.289552 5.317573 -0.4127716 -5.2491097 -6.8039956 -6.885558 -6.7829714 0.26341736 3.0786173 9.180401 6.7375927 -2.7046103 1.6114239 9.670503 4.3007035 -1.654072 11.111148 -3.2716608 -13.29125 4.2161913 -1.3071469 -12.137098 -8.250361 -2.6052766 -9.175437 -2.6413686 1.9339463 14.847192 -0.3920908 -6.9595237 1.3905171 -0.99357074 -2.7755542 4.9478974 13.226347 -0.15976475 -0.6092053 7.923597 -0.63232905 -1.6911826 -3.1024861 4.9514365 8.129571 -4.736689 -1.434125 -4.069703 -0.41360635 0.16625062 -0.58185947 7.7935877 9.620125 -6.484681 6.608581 2.1201904 6.1216197 3.97834 -4.010572 4.6626678 -1.7717966 -1.3865358 5.911565 -5.0989766 -3.0184681 13.817423 -5.328683 1.8631237 3.9475336 0.014098793 5.7444954 -3.8231373 -1.1570499 3.9730394 -10.583952 1.5770591 0.6429458 -3.0157409 -10.545732 10.462026 3.8427298 6.2192984 -7.7521977 -1.0729362 -0.0651837 8.379245 2.5331068 -5.4544806 3.3007178 -4.817498 11.547223 -3.632393 -0.06788877 1.9226768 0.1845681 4.2430496 -3.1268034 0.76250947 4.425095 1.7493805 -2.3689232 -5.1217966 5.2783737 -7.4485383 -8.716204 -1.3166442 2.4838746 5.363734 -3.6693814 -10.234171 -1.7636756 7.350286 -5.1319275 1.7515823 -2.408766 -1.5599738 6.418068 -5.558738 -1.4911914 3.1863308 7.7928486 8.199383 3.8607833 1.3400195 0.45373058 -1.9305859 7.2157316 -15.68044 11.529607 4.843284 -3.8329132 8.140777 3.2571092 0.60807574 -13.46575 7.8210797 12.776062 3.5812855 1.5948247 1.1977578 13.584416 10.624475 -5.4203753 -0.84018713 -1.9653088 3.447822 7.504615 -13.30847 -4.929483 6.6565413 -9.179997 0.08881588 -3.3591118 0.11960445 -11.6546755 5.009408 6.1868653 -1.3574183 6.3306475 8.894014 12.585131 -5.9435034 -11.025652 3.9758003 -3.0654662 -6.3432817 -4.7997518 -0.25554246 11.518623 8.130121 -11.173164 -0.499662 4.016217 11.273646 0.38617447 3.6994495 -4.560881 -3.0946808 5.622326 9.290635 -2.1947365 -0.4610423 -2.1004972 2.653877 -9.235705 -0.53730875 3.9679904 -2.647495 -9.880687 1.60674 1.4553819 1.0257015 8.263033 7.4073086 3.3527997 -2.2073398 5.2387786 0.9802066 9.690133 -1.18424 2.9557605 6.009799 0.047982484 -0.63403016 4.420366 9.496372 0.9873384 0.52413535 5.6437516 -1.6029109 4.2899714 5.7341356 0.16139004 -0.53724515 -3.3847852 -7.9712534 1.14462 3.0908086 -0.13518451 -2.5810595 4.1740913 1.192738 2.284346 1.3149283 -4.889557 4.012442 -5.1130257 -3.090056 -5.2351923 3.9114575 2.5169568 5.158652 2.463779 2.5139241 3.988254 -5.0767407 2.1732774 2.9597483 4.692962 -2.2165928 -7.2602706 -8.930176 -3.560664 2.6822329 -2.068879 -1.0659102 -2.3389933 -1.1997418 -1.1162128 1.5267588 -4.9811687 -3.9836345 2.0177736 2.934985 -3.555819 1.0560658 2.8791647 4.868407 3.222857 -6.2036576 0.7856665 1.1202916 -6.373058 -1.6725681 -4.712772 -4.201517 -5.2699437 -0.42455786 1.9936143 1.5110713 5.3865585 -2.3231287 -2.0573123 -3.6396053 -0.58184046 8.0856085 5.0615993 -0.8502307 -1.4074478 1.7420917 0.94300413 -2.6547382 -12.259153 0.15689223 -2.756908 2.4190197 1.2282252 -6.3688984 -6.3556046 -2.7281263 8.148754 4.9856744 5.4963965 -0.8047005 13.720001 2.6101508 -2.5920224 -13.446389 1.8084029 -2.3845744 1.8635653 7.1149254	Caseargrewiin D is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.
119058158	4.1307425 6.1418347 2.199602 -3.9995677 -0.9882548 -5.71508 -4.4983945 2.5245657 -6.259434 6.572308 9.369759 -6.385292 2.1559172 0.66549325 0.7370245 -4.9414773 3.2450888 4.14077 -10.996853 1.8943948 -2.3207285 -3.6636584 -2.1540916 -8.739929 -4.7016687 6.4682794 1.8615465 10.314964 -3.5023565 -6.599944 -0.45374238 -5.8811803 -2.3233411 5.0312295 11.866761 4.657047 -1.7421598 9.823941 -0.47920892 5.3130174 -0.5648229 -7.0254335 -0.2329858 -1.0034748 -7.765713 2.4926722 -0.54395044 1.9106784 -2.082863 5.3603015 7.5713234 3.5537114 7.409524 6.0235286 4.2531123 -4.6483006 -0.45134726 -0.24242431 -0.4876014 -2.9686155 1.1114875 -8.665438 -1.1594442 10.466653 2.6945539 -0.017797954 2.1374526 0.015007496 4.7717657 -8.986692 2.9277654 -1.2413703 -4.964514 1.4779602 -0.9634304 1.6647928 -3.8107803 7.594559 2.0141819 1.617134 -4.0691705 -1.3613709 1.4751668 8.291234 2.0969377 -0.38674968 0.55787885 1.0904764 7.85996 -7.4885936 1.6907496 4.8379335 6.301577 -2.3481557 -2.5622091 -1.1594418 0.92774624 0.8917846 2.4028683 2.4797475 4.0464683 0.8085706 -6.186156 -0.70464164 -6.2777185 5.7348166 0.6371272 -0.48476243 4.1384153 7.201477 -4.3700633 2.5237505 -8.823082 -4.0544696 1.2679461 0.824557 -4.7521167 4.914146 7.086645 8.738917 13.020847 0.80485016 0.12396805 -0.43623897 7.356107 -17.59741 9.242971 11.244225 -4.0011063 9.224593 9.316828 -6.759095 -5.1823926 4.3601704 9.110506 -2.1940963 4.887231 0.7901442 11.537644 4.769593 -3.2229967 -0.19043109 2.303429 5.656547 9.843343 -12.401839 -3.6164382 10.3612 -7.3432274 -0.009970903 0.39117235 -0.44473314 -9.914817 0.95476043 -2.693334 2.3838377 3.08472 8.192349 13.694528 -3.2518451 -12.282736 4.44678 -2.7710826 -5.76623 8.247976 -0.73567235 5.111689 9.693274 -4.731198 5.459689 1.3027483 6.811811 0.36759153 2.5056684 -1.214544 1.5158854 10.681814 4.307027 -5.237988 -5.477825 0.21742485 3.2633188 -4.714377 0.29860097 6.495178 1.4989045 -2.6684835 -1.7800617 4.218273 6.2497735 2.270955 10.065736 -0.40064198 0.27106875 0.5873017 5.423126 4.029072 4.341582 4.995878 2.2742543 -2.204556 0.41268855 2.7541623 3.0213046 3.3712773 -5.2202916 0.46543118 -3.4018238 1.0534364 -0.6713117 -3.4158967 0.73468256 4.765185 -9.258728 2.7486365 -2.3346972 -0.6002709 -6.3607893 5.2180524 -4.1178 -3.1704822 6.762216 -5.59777 4.8191705 -14.618354 2.3849297 -7.4554987 -1.8092976 -4.3434653 4.699175 3.475152 1.1070322 -1.3497933 -4.4277596 2.114852 0.6112758 11.458933 -2.7549772 -7.3037367 -4.9388046 -1.3752846 -1.978188 0.57808954 -2.058306 1.530262 3.4775262 -0.1094363 -0.23218967 -3.856569 8.850478 8.469261 1.8183296 -2.5034204 2.543664 4.260469 -2.0998254 8.501985 -5.072324 -8.898971 -5.920501 3.2245002 -5.4339647 -2.1391943 -3.246654 2.4242632 1.392518 5.0109015 -4.0691376 8.647831 -2.338739 -5.1823297 -1.2221485 2.3835971 2.3901184 0.74567574 11.433567 0.21370773 -0.5670023 6.109503 -3.8267286 -5.6443872 3.5351853 -2.9420521 0.12596864 7.325421 4.496408 0.25102192 -4.8349257 7.931911 6.0541434 6.210985 1.4992454 6.9000707 -0.67446524 4.330647 -3.9132726 2.651383 0.6295407 2.0023828 3.3593285	5,6-EET(1-) is an EET(1-) that is the conjugate base of 5,6-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5,6-EET.
5281662	-3.9710202 5.393414 0.931299 -1.990279 0.24736656 -15.526012 -4.8158107 1.7824588 6.1826143 1.9764649 6.5324674 -10.459799 -4.6567597 15.33351 9.055544 -1.5213395 8.123593 -3.6115088 -22.360338 9.697122 -5.736501 -10.912372 -3.596166 -7.513298 -2.4944303 0.09538698 -0.49449962 9.998739 -1.5802872 -4.0210114 1.2172806 -0.96279216 6.20621 6.8434143 8.441619 3.3371668 -1.7710228 5.9972544 2.644242 -2.24864 -5.4105396 2.6404338 -2.7973814 -6.6641326 2.4625776 -2.4844432 7.021897 -1.2627065 2.382274 14.945629 8.390926 -1.9651848 6.428615 4.0432262 4.5972176 2.1858194 -7.2398553 -1.1305071 -4.6729293 -2.6858547 -1.2820928 -5.095723 -2.4871163 3.6126177 -2.6298125 -1.9365447 2.4779613 3.9883318 -1.0955706 0.7967655 3.0823777 -0.25853583 -3.638874 3.3889678 -2.1792235 -6.857331 -12.751172 15.310605 6.867941 7.7823167 -2.2575684 -7.9686165 -1.8353558 0.7506191 3.0691576 -1.5119938 2.1807117 -1.6322984 12.034006 -5.8106155 -1.77506 -6.331918 -0.41802722 0.54494375 2.7846088 -1.1914513 5.531706 2.0369697 -3.4101477 -1.0584923 2.6077034 -7.237907 -12.24668 -1.3608668 8.856151 4.348713 0.6863292 -3.9126835 3.6673973 -0.057098106 -7.3213196 1.749442 -0.41787446 -1.191078 13.524333 -7.8761106 -1.6233555 0.10240881 7.476104 9.379065 8.74934 1.950352 -10.112246 -4.0632353 8.835965 -14.399122 11.010928 7.716939 -11.032459 5.308885 1.8441161 3.2637813 -11.452504 7.1563478 18.920622 7.810928 0.7486842 -5.093157 8.679941 13.75683 -6.930556 -2.66973 -0.2738036 6.802177 18.757927 -7.8837447 -4.1374865 6.7731323 -10.028616 1.4001077 11.783194 -1.0847123 -17.049404 3.9610531 -4.389161 6.0810843 13.0790615 4.936728 7.9782696 -9.277392 -10.263411 1.4131986 -4.5336947 -4.30217 12.135891 -4.1893506 21.436327 7.512242 -6.159133 -3.846625 3.7811902 7.184285 8.859939 -4.0541162 0.6221068 0.22119835 8.395832 5.419899 -4.721143 2.87141 -0.7446487 -1.0933578 -12.105632 -3.3329995 3.8933394 -4.32378 -3.5236962 -0.08452634 1.203166 0.7936514 6.8146443 0.54455394 1.5958722 3.7065861 -6.309048 2.584501 3.3979695 -2.193756 -1.3043592 -1.2497462 2.3097367 -7.2293506 4.275392 8.194444 1.1402845 -0.71927017 -3.4539614 -1.6663735 3.982242 5.3308773 -2.2162576 4.117463 -3.804416 -1.828222 1.3854984 4.463001 -1.8068416 5.549196 0.50752044 -6.567885 1.09372 -8.588061 -4.7699656 1.9364619 -6.208684 -6.5731316 3.9046297 -1.676855 4.714055 -4.014102 4.459922 9.441379 3.3600147 -0.9963351 -5.4824204 -0.72666705 3.0128367 1.0669223 -6.0635996 -4.738604 -0.72916806 -7.1892495 -5.0835843 -0.75050545 5.9090815 0.026218712 3.9350126 -3.225466 -3.3305554 0.96442926 2.0868359 6.365582 1.5096402 2.22428 -0.72243536 2.8772051 1.9909489 -12.289204 -0.89859504 -4.574231 -3.8897014 -7.5578747 -2.9929616 4.9151406 -6.1502686 -1.4930295 1.5144413 1.8944302 4.1172814 4.535842 5.171867 -3.452527 -0.41970158 10.217193 15.451055 4.9063487 4.4268045 1.67741 5.3919616 0.6502643 -8.296994 -8.070515 -5.573804 5.5817456 9.287199 -8.6277 0.5145302 -2.1054342 12.45101 3.455843 1.5881157 -1.0845379 14.977343 -2.6758935 4.2046833 -9.146346 0.9951342 -3.5415711 5.960622 5.6642303	Swertianolin is a xanthone that is bellidifolin in which a beta-Dglucopyranosyl residue is attached at position O-8 via a glycosidic linkage. It is isolated particularly from Gentiana campestris and Gentiana germanica. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antioxidant and a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, an aromatic ether and a xanthone glycoside. It derives from a bellidifolin.
5460541	0.96690154 1.5537059 0.5312106 -2.6369848 -1.5034395 -4.4161296 -0.17305616 1.8904694 -1.2263451 1.0361638 1.6996106 -2.8366191 -0.31536707 -1.7125363 -2.3901904 -2.464117 -1.7754195 -0.5315557 -2.9618452 1.6130428 -4.1580935 -3.8508556 -2.054754 -2.8603137 -0.78337544 1.4935 1.2475662 1.0610449 -0.8455932 -3.4979768 -1.3970715 -3.4592044 0.48328912 1.909317 1.8328065 0.9172951 -0.67951125 2.592065 0.38461968 5.0479956 -2.1246407 -0.64208466 0.18396433 0.25686616 -2.679712 1.3780485 -0.37222937 0.23697004 -2.0759146 1.0176295 3.5270877 0.60351104 1.0106125 2.0496285 1.7714918 0.25928372 1.7865357 -1.1169692 -1.1676562 -0.49308467 0.32514933 -1.2509049 1.4696621 1.2939215 -1.8080808 1.8055941 2.0736456 0.71907544 0.5253719 -0.21580656 1.5745862 2.2117262 -3.1262045 -1.3211874 -3.12775 -0.6237848 -1.3773621 -0.63325655 -0.6917506 2.0900693 -2.4834707 -3.3413012 -1.3416795 0.7259484 1.7302556 -1.6722955 -0.7120782 3.184013 -0.5024343 1.1370254 -1.2289646 1.1539699 -1.5841503 1.498683 -2.0185375 1.4048083 0.9142108 -0.845492 -1.5518649 -0.3118887 2.075809 -0.199003 -1.3509592 -2.1094272 -2.2102969 -1.4067619 -0.1282327 -1.1616305 -0.3187686 0.58016765 -1.2440311 -1.1349486 -2.4032648 0.59980404 1.7383128 -0.3336969 2.6107244 -0.091542765 1.8421006 1.2808089 2.201662 -1.6067783 -2.6036253 -1.2979624 -0.2746796 -1.4520746 2.847571 3.610944 0.07776723 -0.68776304 3.3368392 -0.34923816 -1.9042923 1.2749834 2.0508003 0.45621967 0.174864 -0.6626298 5.076937 -0.7243367 -0.026567042 -0.29066175 -0.0017444789 2.909708 4.0262365 -2.8646967 -0.060168162 2.3315287 0.030101098 0.6472662 0.6752075 0.48129758 -2.949669 -1.1066688 0.2670289 0.92395055 3.5701401 1.2379988 1.3806651 -0.10433119 -3.593621 1.1025897 -0.23875934 -2.887181 0.53529453 -4.669087 3.264162 1.3457505 -1.7008606 1.1683165 -0.4260335 1.596277 1.1705122 0.4587562 0.54542685 -0.67145014 3.6511774 2.049878 -0.49050236 -4.322898 3.1955767 -0.485608 -2.503537 0.24332878 1.3375671 -0.04653341 -2.2753372 0.7100238 1.7881458 2.2072997 3.8331559 3.8974476 0.8081698 -0.7407644 -3.2246125 1.1706947 1.1448629 1.3302945 0.21404594 -2.067555 -3.9405806 -0.9523536 1.153526 2.1997037 -0.03381095 -0.5201562 2.0772047 0.85807157 2.206872 1.9931327 -0.26806974 -0.37383896 -0.3686323 0.36200815 1.745009 -0.3242795 -2.7583728 -1.4360142 1.1211002 1.0009346 -0.2080692 1.1586374 -1.989445 1.9268425 -4.489157 -0.5142679 -0.48451623 -0.0012322664 -3.1388252 0.9812778 -0.17890045 2.5035088 -2.2957983 -1.4386642 1.8133391 0.24097678 2.729116 -1.3267581 0.23030236 -0.10251179 2.410137 0.1419361 -0.7510056 -0.8405332 1.5908368 -1.9144692 -0.47844884 1.4675318 -1.5315306 -0.11313018 3.1635199 1.6870475 -1.328278 1.5320956 -1.3849217 0.81493 2.9875803 -2.7350411 1.1734576 -0.67904925 1.1576964 -2.5488331 1.1894437 -0.45563388 0.61884606 1.4342849 0.8072766 0.66644096 2.7064302 -1.253317 -1.6895256 1.1220858 3.6866481 3.3687263 2.5064182 -0.50494075 1.6226919 -0.8379625 -2.1534111 -1.3695786 -2.1906698 -0.9524452 -1.2179312 -0.80770946 2.763773 -0.89648795 1.3316033 -0.06285916 1.010078 -1.3158766 6.012336 0.43129712 1.9059565 -2.1474812 -0.8510804 -3.153201 -0.6727268 0.58886266 3.0300388 1.3262784	L-aspartate(2-) is an aspartate(2-) that is the conjugate base of L-aspartate(1-). It has a role as a fundamental metabolite. It is an aspartate(2-) and a L-alpha-amino acid anion. It is a conjugate base of a L-aspartate(1-). It is an enantiomer of a D-aspartate(2-).
988	-0.36249742 1.9867163 1.0531597 -3.4970288 -1.8058599 -4.1509085 0.4383451 2.2050695 -1.5795076 3.5572917 3.653345 -1.7518603 0.9345851 -0.75392914 0.22144741 -3.4932964 3.613225 -0.6438711 -7.6625214 2.441272 -4.720354 -4.8435616 -1.5567758 -6.320512 -4.0153513 1.3071927 4.583618 4.4911613 -3.338441 -3.4692214 -0.6191449 -1.1327134 1.1083226 7.400272 2.3672357 5.193319 1.9534234 4.378449 -0.9595195 5.5200152 -3.2372258 -0.3633493 -0.57274944 -2.350401 -4.8739743 0.8437712 2.1908643 0.7494514 -1.8102722 3.9569695 3.9206333 2.2837133 2.51554 2.417829 3.5519223 2.4173474 3.037752 1.5003225 0.39600176 -3.3993394 2.4284325 -3.500912 4.0627966 4.129998 -1.1353399 -1.3601282 3.6882546 0.2685526 0.919474 0.6834818 0.47482637 4.3315773 -4.950171 2.5858483 -0.39644402 -0.23689216 -3.119393 -0.51659435 2.060723 1.3985432 -3.0731297 -2.757079 -0.77919227 2.736578 3.0186217 -2.3937528 0.95040184 3.3635454 4.357179 -0.48699105 -1.2914159 -0.5017347 1.2539979 3.478815 0.29044968 1.4338139 2.3538048 1.2056057 0.21553528 1.9353342 2.55197 1.4217012 -0.90681404 -1.8108556 -1.0446495 -0.08929635 -3.7786815 2.3957913 1.5197523 5.7115817 -4.953137 -2.8097322 -4.3520384 -2.2053652 0.43441656 -0.64209354 -0.7579384 1.4436059 -0.33084428 4.1182003 2.3667512 -0.5034366 -2.9037123 -1.4460682 0.28965357 -4.959828 4.3812227 3.8297575 -1.1309402 5.5784984 4.014704 -0.82293725 -4.3969793 2.5105598 4.4503617 -0.37765634 -1.0972553 1.2824178 9.226666 2.0900202 -4.2743716 -2.2332542 2.4853628 4.6052494 6.7254877 -9.19974 -3.1311526 4.083186 -5.040292 1.5305139 1.5505683 -1.5344362 -4.445309 3.662259 -1.354882 0.9353968 4.225602 4.486179 6.2150073 -2.5723019 -4.1874804 0.5244053 -2.8764434 -3.7248464 1.3629253 -1.0138943 6.427509 3.2794123 -4.426233 0.17996272 1.0878859 4.5960493 1.3353386 -0.388205 0.2750662 -1.7863483 8.6058 6.1420217 -4.919753 -3.569416 3.079043 -3.01375 -3.4957392 3.0581002 2.867994 0.7989528 -1.5882845 0.5375419 2.0897224 1.6568034 3.2090173 3.6877632 1.4413692 -1.6403164 1.0166745 3.1542304 3.11933 0.32048956 1.2648603 -0.35250634 -2.4589686 -1.2153114 2.233363 3.8681405 -2.7162566 -0.7506794 1.1087167 0.7254619 3.0114386 2.2598634 2.7666702 2.3236735 0.24820884 -1.4379638 2.77517 1.995679 -4.560546 1.5152897 4.0530267 1.16382 0.9020501 2.4815557 -2.1334746 3.8695714 -5.4631014 -1.8835413 -1.2494425 4.7521043 -0.90128 1.0105716 0.38308403 2.546886 -3.7249742 -2.124995 1.0343966 0.82051647 3.0702944 -0.45028543 -0.8136443 -1.2664968 2.3583837 2.891347 0.6305883 -1.4717273 2.7009382 -0.37470978 0.4542535 -0.96354413 -2.838154 1.7361594 5.713545 3.2222643 0.20467219 1.8089324 -2.4377098 -0.66102767 3.60556 -2.8692691 0.5144545 0.23768574 0.123916656 -3.201806 -1.8297259 -1.7554406 0.40779614 -0.12990561 4.5158863 1.2588418 5.0482564 -3.8009071 0.08987275 0.70461035 2.429271 2.5548108 4.334075 0.61121106 -3.0645242 -0.40576398 -0.645424 -0.19115242 -3.4674106 0.8712535 -1.9268296 0.020773843 5.3820877 -0.7991962 -1.578634 0.60490924 4.712897 0.8401742 6.471835 -1.1736277 6.339412 -1.1928284 -1.3143792 -6.9305973 0.6576746 3.2877316 5.017902 1.9447789	Pantothenic acid is a member of the class of pantothenic acids that is an amide formed from pantoic acid and beta-alanine. It has a role as a plant metabolite. It is a conjugate acid of a pantothenate.
70678654	-1.8350337 10.421671 5.519015 -0.43274397 1.6509479 -27.30875 0.103207216 0.35219055 12.288116 8.389564 3.9405794 -7.415634 -14.866953 9.75249 7.780587 -3.1065958 5.455685 -8.558392 -30.756819 15.619628 -12.724046 -18.698858 -17.820759 -5.882301 -12.53173 8.047092 2.98542 9.138583 3.3403833 -6.0707564 3.5954924 -4.543596 2.3291602 13.67773 28.482689 -2.8029082 -6.9901323 14.07559 1.7694724 -3.0633242 -16.061604 -2.1925976 -3.5198636 2.8924863 -3.5846004 1.1071111 0.36245745 8.141849 -2.5484917 29.59926 13.908212 -7.631384 16.786402 0.8639027 20.64794 -0.82934356 -8.636756 11.219458 -8.626108 -0.7106652 6.136806 -9.164466 -1.5763254 10.24211 -9.475131 -1.5404435 3.6450658 6.5913515 0.6849438 -12.302087 -0.18690807 6.640449 -12.86926 4.753917 0.111434065 -8.4543085 -25.876938 16.313381 -0.72861934 6.963573 -14.46505 -10.743829 -4.303619 6.8577237 6.0157876 -6.5795884 14.129729 2.0325341 9.548111 -2.584154 1.7314552 1.9448506 -1.6592579 2.1566176 -8.205578 -7.4095755 8.011341 2.9866352 1.0995889 -9.853882 13.637666 -1.3676202 -19.301088 -1.1535102 17.60281 5.0596232 0.028324276 -1.6925994 2.0745742 4.6652503 -11.316308 6.5941315 6.212947 1.0960714 24.856657 -14.351118 -4.2780013 4.9917607 18.686525 9.382739 16.764236 4.799889 -18.236235 -5.1325235 9.767521 -29.668842 24.622623 9.72152 -18.30421 7.2333574 1.54412 6.082956 -15.629774 20.723635 28.184273 6.417089 11.6367855 -6.9090447 18.11723 18.349695 -9.136186 -1.5256737 7.7725935 8.359964 27.67644 -4.4490924 -6.526181 22.826439 -17.444906 2.678955 12.957409 10.048657 -14.1787405 -0.1270407 0.75115025 8.373548 26.7805 12.145795 23.435993 -4.875776 -24.849815 3.3080046 -9.421388 1.112244 8.333087 -6.128653 34.867817 10.127659 -18.36311 0.7182215 9.394442 16.04068 8.98735 -5.8407273 -2.8154204 0.6500034 14.53607 14.308423 -0.43452513 -4.040475 -14.542231 5.975976 -12.159115 -1.913734 0.9940741 -8.977926 3.600448 -13.98163 9.090414 0.61147505 7.352508 10.951387 1.1161561 10.521185 -3.9707596 11.51981 1.1589758 -0.026946738 5.565158 7.3757606 -0.0055251718 -0.92251694 8.602069 17.145119 9.545785 -0.5539615 -2.7091444 1.7810738 -0.7624021 12.346496 2.0797117 -4.1536794 -10.483802 -7.6510196 -8.81612 9.346968 0.32331544 0.19319823 5.0059595 -10.885674 -3.4328015 -2.1840909 2.731094 12.633232 -4.4607973 -15.468658 -17.682148 0.66253203 2.3175724 9.769412 -1.2633072 2.8181672 4.985748 6.1842527 -0.15169537 -0.12719072 15.557181 -1.8304708 -15.65713 -5.4924145 -3.6192336 -3.7023332 -2.0323324 -3.7529135 9.539612 1.2538866 -4.0690484 -7.795493 -6.9731803 -2.7994683 5.203275 2.4504237 -7.7097907 12.211908 12.70651 12.679224 -0.6010974 -27.723969 -4.545788 8.946257 -9.146177 -5.310886 3.5575752 -5.7512956 3.3941755 -5.1085434 10.668783 7.7596364 15.814755 1.563153 -1.0173112 0.40805945 -0.15393944 -2.1046865 21.110836 14.676083 1.3414099 -10.321299 7.7430215 6.9254584 2.393688 -5.9935455 -0.41234258 1.6219828 14.430937 -14.914348 -11.533234 -5.933021 17.130016 6.5062704 3.483384 -10.188176 22.809113 -3.116042 3.4752936 -21.224194 -3.4783087 -8.797516 11.033491 3.480214	6'''-oxoneomycin C(5+) is an organic cation obtained by protonation of all five free amino groups of 6'''-oxoneomycin C; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 6'''-oxoneomycin C.
70680337	-9.826468 19.487782 11.574715 -2.6609347 2.1716568 -57.913292 7.3879776 -0.9403471 34.650185 13.834327 0.010076135 -14.055723 -26.63655 14.904946 14.801185 -9.107487 15.207962 -26.999905 -67.9988 33.016533 -16.907257 -45.363106 -33.86367 -15.519406 -25.132679 5.807872 9.731069 18.487642 4.1311393 -19.15679 7.467511 -6.6108503 9.09705 26.23769 47.89561 1.8426754 -15.29089 30.811354 8.514192 1.181182 -30.776737 13.7076235 -5.0915303 3.3690214 -9.831437 -0.40270987 -2.6804233 21.625196 -3.8190196 61.963337 22.24 -9.406623 30.339157 6.8349395 46.100056 -0.6115728 -10.776025 29.782795 -10.902667 -7.6754518 14.317165 -21.164686 4.583028 15.768278 -19.703886 1.3980882 14.964352 10.811914 -1.3194175 -21.143099 2.8023279 13.760613 -33.149002 12.147605 -1.2753227 -19.413176 -51.922955 31.772175 -1.7525091 7.252192 -30.198246 -21.947882 -17.206373 9.318448 17.883062 -8.297235 26.248785 8.571347 25.123432 -9.431553 -4.5259767 0.811029 -0.468806 13.528537 -6.7554717 -13.814618 26.75176 7.6847777 -0.36376816 -10.830729 29.314556 -2.114581 -41.21491 -2.416901 24.987398 10.976979 -5.572177 2.61458 5.326811 17.449036 -22.642887 17.744888 9.107531 -5.1727095 42.71793 -28.12212 -12.2974615 16.98941 29.873991 24.553413 26.86886 10.181953 -32.848618 -10.961637 21.7414 -57.377167 49.628544 24.752045 -35.46965 25.213007 1.0187818 14.4855175 -39.14599 51.163784 61.65447 12.434037 13.837842 -10.319239 49.32147 40.69303 -23.52164 -1.3712358 10.121809 14.908134 65.77747 -25.977623 -22.032335 49.486294 -37.45899 5.8356066 24.54691 12.493311 -29.153732 13.099318 1.3825309 15.681854 54.180416 30.694656 60.02034 -12.754745 -56.321095 1.7321838 -27.845518 -2.5234802 18.215 -8.662004 81.15503 24.110607 -34.715294 0.6154707 23.58095 32.98379 25.610136 -6.303543 -9.702778 0.04809031 42.10891 40.334553 -10.4539175 -7.9750032 -30.289392 6.888229 -28.891758 1.9668093 3.7173076 -9.711793 7.0856705 -23.164797 10.909703 -2.0505402 20.815708 15.415226 8.199246 19.129683 2.4885554 21.337463 5.959165 3.372782 6.948278 7.5626206 0.47839704 -6.087731 15.847935 40.358868 14.643884 -3.496118 -5.033292 1.8669323 -1.7864735 23.187218 5.70819 -8.511417 -21.165716 -11.514036 -14.537953 25.90279 -8.232394 -0.5466741 15.190588 -16.282984 -6.018128 0.7047326 -4.542729 28.540169 -13.124304 -26.782282 -28.572258 11.287675 11.451581 16.927423 -1.2299848 7.359546 5.97621 2.7185502 -5.8274693 5.468656 30.58856 -3.013063 -41.77176 -18.528849 -7.4875255 -2.117885 -0.20043895 -9.6525345 24.069622 6.414679 5.2672653 -21.098232 -8.838208 -5.221314 10.781766 10.269451 -17.731777 16.316849 17.246387 23.947044 0.9514367 -42.868034 -18.267962 10.076232 -19.165583 -20.460125 7.0669956 -5.177263 6.295725 -12.281836 20.311491 18.654408 31.335655 -8.300094 3.1706057 1.7645983 5.5881743 4.221095 44.64543 40.63681 -6.0373507 -20.038685 22.741251 20.254148 -0.4926682 -6.797251 8.1215515 1.6084609 29.56037 -27.078571 -16.268446 -10.194805 35.789265 9.432234 18.500755 -19.059635 51.587368 -5.3555512 13.593941 -46.132904 -8.633528 -10.286067 25.685255 12.237828	Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino heptasaccharide consisting of two N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose disaccharide units linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. The anomer of beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc in which the configuration at the anomeric centre of the reducing-end N-acetyl-D-glucosamine residue is beta. It has a role as an epitope.
25129429	11.302149 18.023481 -1.5441468 -9.510848 -10.965294 -21.475548 -17.776913 1.2444617 -6.1067915 18.711693 17.366955 -10.371726 2.7317078 21.454576 9.838607 -3.6866188 17.718344 -0.9941516 -34.320854 15.856815 -11.238556 -22.551004 -14.493201 -11.727898 -19.22674 5.2233205 10.940829 28.52002 -5.1646557 -16.057348 1.7279205 -3.5797317 -3.791307 13.61538 33.417137 6.1622725 0.81757367 9.373289 -3.7007625 1.6996824 -5.4569974 4.3991923 9.569169 -2.285637 -4.584908 -2.1036785 1.9965842 -0.6808644 -5.4759116 12.732315 19.335886 -0.8039526 12.928187 1.7500393 7.535451 3.7063575 -6.4141483 9.70166 -0.43453252 -6.055007 10.581944 -13.140597 -3.696984 21.977522 -6.0056405 -0.776591 7.8212776 9.843303 7.1586885 -16.604301 6.1939197 8.020583 -19.343576 -0.5941037 0.14537595 -6.271843 -18.977913 21.081657 6.936037 13.859058 -13.490632 -1.9536278 2.947822 19.564243 7.887825 -13.588775 0.40028334 -11.204331 26.036846 -9.598225 3.0636628 -0.34262067 5.8936586 4.4145412 -6.4229016 7.5550866 -1.3172905 2.448852 -6.7678485 -3.554634 10.063295 -11.783374 -18.215363 -5.0197625 9.220683 10.002694 -9.571991 -4.439528 -0.65389675 7.8324504 -11.447614 -2.1276035 -9.969281 -8.101348 12.523521 -11.899126 -7.7883005 13.91021 16.011005 17.027382 15.8544235 -0.0537227 1.8085039 1.2732271 17.037458 -33.575928 26.256948 15.175963 -15.437397 17.428534 12.581814 4.3133836 -22.009224 13.758465 27.507385 -3.3977413 4.603476 1.751049 23.630459 19.650917 -4.638385 1.4466202 2.4538188 10.299809 17.083094 -24.049622 -12.334983 16.926134 -15.983224 -1.2529191 -2.2862177 -3.1532648 -23.429066 11.186176 5.9153767 -6.307231 10.483337 15.943757 24.275867 -11.436528 -24.793295 10.431802 -3.1858768 -9.1005125 7.062018 -2.122409 21.300648 20.52393 -13.547513 -1.2385643 0.020796575 23.796276 2.3312929 7.8041434 -8.906407 1.9794319 15.573345 16.133884 -6.1592684 -1.2364964 -0.09538317 2.9964278 -22.005514 -3.8080473 8.737428 -3.3277411 -11.143646 -2.7300124 1.3280954 6.3013797 12.929927 17.885782 8.875077 -6.245856 9.586387 10.721675 16.92861 -0.5059736 9.491416 9.451701 11.016397 1.0222167 6.985374 12.22406 5.6958623 -0.14816573 3.3332646 -10.346105 9.920728 2.4945712 4.948142 3.216294 3.9692528 -9.634537 4.540429 3.056184 3.363633 -8.196267 4.0291386 -9.188145 3.0880585 2.0719721 -6.7737255 4.8601193 -13.53894 -3.632235 -15.17182 3.654062 -0.2834159 9.924174 6.380398 5.242094 8.772993 -4.946546 3.9949446 -3.7932038 6.00944 -5.539061 -12.7298155 -22.84839 -12.616584 -5.0640664 -4.856645 -5.391817 0.30827093 8.475229 -5.885048 0.120570555 -8.536438 -3.1357915 12.258529 7.4590654 -0.29944077 10.249921 5.992038 1.5886989 15.904397 -9.49449 -10.763945 -2.062267 -7.3647375 -6.779963 -12.728051 -4.701889 -8.609318 3.412856 16.965607 -3.3088024 14.490859 0.4976854 -3.6937087 -6.3311105 -2.3246486 4.864382 8.203629 10.32814 -0.29359287 2.4512615 4.7229404 -3.818931 -20.441563 7.8523774 -5.747106 10.143988 11.3133 -7.2482944 -10.134165 -2.8179688 18.219097 13.74129 5.9236546 -2.2366066 19.948177 -3.6659124 -5.44843 -18.744795 -0.9997169 -2.6761646 5.7122207 11.131062	Etnangien is a macrolide antibiotic isolated from the culture broth of the myxobacterium Sorangium cellulosum and has been found to be active against Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid and a macrolide antibiotic.
131953083	-3.5515745 12.802856 6.8239937 -3.6751497 0.86494046 -31.004353 1.9691905 0.9567444 17.154541 9.192252 0.3653298 -9.045919 -15.243265 12.207135 8.40502 -5.032233 10.68209 -12.629681 -41.09535 18.241957 -11.300043 -24.467875 -18.505093 -11.912022 -16.802101 5.0570335 3.5998585 13.471265 0.6668506 -10.710344 4.0575995 -3.9959435 3.5537562 15.874623 31.346209 1.0945072 -9.463137 22.055483 1.495663 1.4468498 -18.104992 2.1129277 -3.0649443 1.5331962 -6.72338 -1.2274152 -2.640157 11.23325 -1.6900034 36.337807 13.6605015 -4.863652 18.60802 2.9617548 25.778385 -0.6453581 -6.72063 16.446592 -5.3328395 -3.7232149 5.6969633 -14.448865 0.49835014 14.221262 -6.924177 -0.098133564 6.338923 4.890481 1.144104 -13.568612 1.3909619 6.773652 -17.533823 9.806835 -0.5362162 -10.045472 -28.886356 21.366972 -0.5458594 5.5529523 -18.34411 -11.154705 -7.5525193 7.059264 9.641624 -3.6564062 14.318349 4.4557185 16.996159 -7.992283 -2.448806 2.766819 1.5425172 4.725293 -2.9610064 -9.677951 13.36681 3.7211747 2.8833058 -3.3016543 17.992273 -0.36427057 -23.19269 -0.9357712 11.331117 9.516712 -0.9105898 1.2500268 4.1787314 10.767132 -13.378687 11.644028 2.9929404 -3.591167 22.660711 -15.888029 -8.392335 8.596087 18.63167 15.966611 18.672705 7.322332 -19.779764 -6.025995 11.404415 -37.501633 27.637335 14.328519 -21.01104 14.097811 2.6801555 1.6839821 -21.55452 27.711035 36.015083 6.5990043 9.595063 -4.9407473 28.594759 22.28358 -16.690496 0.36864465 6.00189 8.039805 38.285236 -16.501957 -14.387244 30.113466 -24.882645 4.621701 14.403836 6.955944 -17.151869 8.2726965 -1.283566 10.441275 29.757622 20.432997 36.84785 -7.7036824 -32.144314 3.4245145 -14.966978 -3.002545 11.898206 -2.6369605 45.60744 15.69291 -18.029251 2.6957262 14.429724 20.400066 11.207653 -5.0659103 -5.7346544 0.24093316 24.830744 20.501556 -8.336446 -6.62455 -16.953539 4.3459616 -16.292707 0.394328 5.1259017 -5.328935 2.3848343 -13.086703 7.129441 0.80204964 12.141651 13.051129 2.5987287 10.634742 1.4328899 12.450092 3.7573202 3.31245 6.4954615 4.9795833 -1.1767755 -2.4485838 11.075546 23.333725 8.058617 -5.1836557 -4.8971066 0.37010533 -1.5924202 13.172939 1.1486022 -4.2873764 -11.440128 -11.182663 -8.118957 12.274142 -4.4503183 -0.6380383 10.29304 -10.712328 -4.6434083 1.6461552 -1.8123183 16.955748 -13.469897 -14.105571 -17.632627 4.593367 5.862404 9.68545 -0.159177 3.9158099 4.8484187 -0.0706304 -3.2744403 2.237217 21.69622 -1.3462515 -24.251705 -10.697514 -4.883966 -3.305301 1.3811392 -6.0858674 14.509505 5.8402796 3.2903101 -12.935699 -4.983241 -0.9311981 6.9284024 5.3711967 -9.624128 9.855089 12.218698 12.2878275 2.7904449 -27.305065 -12.5033045 4.752706 -11.638427 -10.94558 2.8255224 -5.2083015 4.5255575 -6.6476994 12.383568 6.825835 18.050562 -3.801612 -1.6044704 -0.96992683 2.2780187 2.1110995 24.283607 25.162596 -3.2127342 -10.503852 14.306403 8.023631 -2.6736388 -5.939012 1.1026235 -0.08742603 18.076935 -13.748101 -10.131733 -8.17225 22.174206 7.906229 9.052176 -8.1967 30.178938 -1.7206962 8.924049 -24.353981 -2.2274048 -6.3542657 13.5145 8.087648	Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAcO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol.
1550489	-1.3314857 2.7990377 -0.33595514 0.08477039 1.2562022 -1.98593 -2.1659596 1.6854554 -0.39055103 1.0494266 1.2866011 -1.6036787 1.4571719 2.2101161 1.3767465 -0.24963658 0.021079116 1.15096 -3.6088464 2.4637108 -2.1776602 0.40163335 -1.51984 -1.2914861 -1.169872 -0.49390107 -1.1065996 0.7187041 -0.9327495 -1.8237793 -0.31316304 0.24573955 0.9591017 1.1169333 1.0534594 1.2216125 1.7568011 1.0836709 0.6234025 -0.5269296 -0.1065651 0.53598213 -0.42567784 -0.33428496 -1.7947159 -0.8813953 2.3516004 -0.65288746 -0.7572062 -0.14435545 2.5566545 -0.93418086 1.4695048 0.98588187 -0.6623334 -1.9402606 -0.49910882 -1.898217 -2.3807316 -0.13805127 -0.53836304 0.053277433 0.94198304 1.2843932 -1.0524318 0.4925656 -2.0632012 0.4301891 -0.55669606 0.2546515 -0.9517853 1.4738332 -1.7984151 -0.759058 -0.64769804 0.86321706 -2.0062265 0.49709034 1.3344342 2.718056 1.74966 -0.10953562 1.6504084 1.5954007 -2.3313475 0.348899 2.3691638 -0.92079085 0.8933453 -0.9077311 -1.4250009 -1.6220449 -0.08402348 0.15698132 -0.5338038 0.45499232 -0.706765 -0.3539183 -1.4767727 -1.0963866 -1.9308122 -0.053680345 -1.2818463 -0.58725554 1.8225871 -0.38211542 1.9804914 -1.5450118 -0.55937296 2.108219 -0.26778316 -2.3112574 -1.5971575 -1.6303804 1.9502198 -1.2194548 1.786696 0.85957104 0.9561989 1.6666514 1.2767663 -1.1122003 -3.093866 -0.41174328 3.4350505 -1.9807506 3.7470145 0.5319793 1.6369466 1.948456 2.4506288 -0.54554605 -2.7780514 1.1873246 3.4655323 0.2418759 0.10616332 -2.7329571 1.0880401 3.4435833 -0.18295373 0.270111 1.3589554 2.187033 2.7513394 -0.6852011 -0.57450706 1.0486113 -2.8457317 1.0886207 2.9012377 -0.073215514 -5.154476 -0.29114363 0.08189247 -1.6288836 1.33246 -0.3555646 1.5621685 -3.2261765 0.3363378 -0.06459137 -3.2638385 0.35470682 1.5446079 -2.419587 3.2311103 1.0523148 -0.34800753 -0.8998892 -0.8758412 -2.149944 2.4035637 -1.188194 1.9221404 -1.26028 0.12713343 -0.5393761 -0.21774864 0.69707865 2.1184046 -0.62407875 0.32687306 -0.73188144 2.7349834 -1.5228041 -1.9066336 1.0566907 -1.1860754 -1.5190234 5.225747 -0.42786273 -1.2232282 -1.1884842 -1.5775124 -0.05929005 0.78376037 -0.9400635 -0.3821261 -0.90059227 2.0916748 -3.2645202 1.8722856 1.1073242 0.05195804 1.752434 0.8333533 -1.0760609 2.9057808 2.0818677 -0.12131907 3.5585196 2.1588168 2.0883288 2.6308112 1.5860178 -0.49433506 2.0833066 -1.214755 -1.1560943 0.98463625 -5.1733785 -1.4400088 -1.5281303 -2.6861494 0.02120465 1.881449 -2.257064 1.741044 -2.2693706 -0.93622094 2.644739 0.9621893 -0.490282 -0.5052206 0.27182248 -0.7279287 -0.15744227 1.2481676 0.1523201 1.3188921 -3.3158438 -1.9307525 -0.42772967 0.05951093 -0.94546735 1.6861372 0.025170907 -1.2071886 0.7630843 1.5354991 1.2629007 2.0482597 -0.56443 -1.3777788 1.0010993 1.224587 -3.5092413 -0.27712244 -1.195026 -1.0003947 -0.41483802 -2.9781575 1.452436 -2.7375386 -0.36505088 -0.63279575 0.8498919 0.79985845 1.6475847 0.94583935 -0.02249623 1.3078341 2.7925806 3.6282134 -2.2622166 3.0054617 1.2928625 -0.56904244 -1.2188835 -0.35884613 -2.9844573 -2.3768294 1.4728773 1.3519639 -1.7702148 0.953011 -0.555156 0.5754101 -1.514713 1.1282492 0.40669757 1.3385578 -1.4711626 0.7658682 -0.6831288 -0.3587435 0.7279493 0.6537155 -0.11725441	Pyrimidine-2-thiol is pyrimidine substituted at C-2 by a sulfanyl group. It has a role as a corrosion inhibitor and an allergen. It is a member of pyrimidines and an aryl thiol.
25113192	3.1212442 12.536572 2.2091582 -4.6115847 5.397992 -16.402376 -6.0889688 10.059427 4.5801992 6.7400675 7.6059065 -14.292359 -2.623175 7.109076 3.2545393 -4.1994915 2.6669137 0.99642235 -22.674376 6.0026445 -10.231909 -8.392075 -10.959461 -10.098151 -8.721637 4.733172 -2.508371 10.363955 -2.9788132 -10.441032 2.8133545 -0.51262724 2.5550344 7.0983443 14.389888 2.5487306 -2.1053526 14.579603 2.8401563 0.35803702 -8.174836 -2.0126665 -2.946539 -3.7523031 -12.066875 -0.63124865 1.1461436 3.1169064 0.65231514 9.220116 11.515895 -0.97578585 7.815983 7.7226233 9.990283 -6.256948 -0.33692887 -3.3266106 -4.892186 -6.5781345 -0.5692883 -9.889854 4.2618437 10.420817 -1.798902 0.30539262 0.50256896 0.962522 3.3340573 0.9522133 0.025423214 0.1537362 -11.081584 5.551413 -1.7987709 1.1301501 -9.441667 10.62744 2.8618023 4.3013606 -5.544011 -5.528548 0.8297033 8.356685 0.50318146 0.52573127 9.766667 3.9003966 11.677361 -10.271147 -0.58660513 0.61387455 5.551894 -1.4361527 -2.4934134 -1.7904466 7.1645722 -1.3185588 3.8502195 2.0399632 5.625643 3.523192 -10.917672 0.43559876 -1.270913 2.1654892 5.5777216 -0.40412802 4.108125 12.906875 -8.325113 3.541443 -6.3328223 -3.8568835 10.720393 -2.779023 -0.6333788 3.455284 13.304899 10.196677 15.0217 0.40944263 -18.144423 -0.8953573 9.091341 -16.920397 19.770079 10.842179 -1.5031619 11.596019 8.834923 -1.1007963 -11.231674 12.641103 20.081038 1.2522725 7.0302167 0.18247995 17.954964 10.253628 -2.750121 -1.4959133 3.0515778 8.670313 18.706142 -13.714284 -6.7011013 18.751158 -16.306639 2.6799316 11.309464 0.55267465 -17.489466 1.5448681 -5.944767 5.0097766 14.800418 14.168255 18.346577 -5.8634167 -10.7316675 0.23595795 -15.041333 -7.323562 6.8256755 -7.0609636 22.564795 10.130248 -6.642433 2.3185668 5.9553843 5.3148313 8.10748 -4.102359 0.6453929 -1.816766 13.152195 3.2733316 -2.9010003 -4.2913485 -1.6044116 0.31922075 -3.7693028 -3.452434 12.248404 0.23030663 -1.7834345 -2.7392747 2.1692243 0.3529083 11.779172 8.099869 -1.0932121 -0.88729787 -3.8124864 3.0926597 -1.4427927 -0.39030206 1.1538002 -0.4509501 -3.6087801 -5.0250916 7.483172 10.273003 4.162599 -1.4533653 1.6128573 -4.6312737 5.8187056 7.9077 -0.45019925 2.6405513 2.3319263 1.3368912 -0.6712984 7.325294 -2.1343606 4.022522 7.552205 -4.956368 -3.167564 -9.328441 -7.3229465 5.3734503 -15.205183 -5.315879 -4.8322797 -3.551208 0.055610873 -0.5292355 -0.27215213 6.5404963 -3.5183134 -3.1928864 -1.4504192 2.683316 14.366447 -0.7757602 -4.5926046 -2.291068 0.22873068 -6.7222695 -2.0247085 -1.7435578 6.573382 0.7499937 2.771405 -5.8268576 -3.2118416 0.67057157 7.7393756 3.6860251 1.8009776 0.5457031 2.286852 5.9592967 1.4900646 -15.938813 -7.812233 -4.848015 -3.2190316 -6.366057 -0.54152465 0.27546585 4.26985 -2.617164 1.4688278 -1.4858139 4.454691 -0.9705688 -1.9087998 1.9006282 6.4017954 -0.49500686 12.652864 8.227906 -0.0077177584 -8.131386 3.6462135 0.7070758 -0.22147289 -5.718226 -2.909392 -1.6226939 7.7719398 -5.7308497 0.6704452 -6.8266096 6.1898537 -1.1910143 8.798769 -0.24026984 10.727418 -3.7089925 3.8162632 -10.568305 1.0500054 1.2852489 2.343172 5.388235	Dodecanoyl-AMP is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of dodecanoic (lauric) acid. It derives from a dodecanoic acid. It is a conjugate acid of a dodecanoyl-AMP(1-).
16736863	-2.375043 5.1862135 -6.394496 -0.085337706 -4.778549 -2.0913742 -1.4749525 2.5848658 -0.29276627 1.1255244 2.6873138 -4.5021815 2.829224 6.036038 1.4338129 -2.8560853 2.234277 2.5754876 -8.17693 3.4930418 -3.7121594 -3.8240583 -1.1449679 -3.8239372 -2.0948086 -1.5225255 -2.2694833 3.8114264 -2.9043598 -5.418949 -2.7843807 -0.046698038 3.691316 6.391629 2.5035155 4.9577284 0.3863872 0.13015255 2.757669 0.05660586 0.819237 1.7524426 1.5422068 -4.377322 -2.6242402 -1.9775765 6.8223395 -3.1325126 -2.788727 -0.025119156 7.351595 -0.036169663 2.4008973 5.9746027 -0.7561446 1.4026699 -3.8819704 -5.2801633 -1.8850976 -0.63243186 -1.1960872 0.34773976 -2.186394 2.816624 -5.525677 3.316058 1.2986572 4.0598307 -1.874624 4.629983 1.6218876 4.0631924 -2.922169 -3.0292058 -1.9341806 -2.3104062 -5.7921143 5.800757 7.223674 8.134801 0.09650567 -4.5256195 3.3356767 4.2435274 -1.5464559 -0.39648652 0.4908241 -1.432211 7.050517 -4.3635845 -2.3356616 -5.4424233 -0.9523314 1.9141476 -2.2903972 3.2607756 4.0354385 -2.6167328 -4.026232 1.372898 -1.8493348 -5.4163394 -6.67965 -1.9692407 6.254951 -1.8695136 0.7452689 -2.161989 -1.2950357 3.4168875 -2.8669221 -2.5453694 -3.6662698 -3.0557332 4.408877 0.40369254 2.8406203 -0.45154446 2.7642038 5.8311167 0.72178155 -3.1532762 -7.8933654 -2.4404528 6.222389 -4.163586 8.588297 3.0232596 1.030589 3.5026467 6.0331993 -0.6883058 -8.255558 0.9836235 9.804867 1.5036719 2.0236547 -2.9426236 3.1490912 7.2004933 -1.7818118 0.20507503 -2.7745366 4.813061 7.4706163 -2.5993361 -5.7009854 3.6313143 -4.2726293 -0.3310257 6.22133 -3.3087604 -11.038027 1.8100874 -0.6577162 -1.9124253 5.510727 0.9218846 -2.5277383 -7.058658 1.2001855 0.74369746 -6.752312 1.5148507 2.9975767 -6.487056 9.12357 3.860419 -2.9599824 -3.0756822 -1.1102612 -2.8124251 5.7720623 -2.2025504 1.337784 -2.284934 3.9975955 0.6806958 0.08717613 3.5823 3.3656008 -1.2817336 -3.691291 -2.5059304 1.2166471 -0.9307705 -6.404253 5.546676 -0.19109754 -2.3754716 6.45633 1.8132921 1.9661012 -2.7311025 -3.5782459 -2.1715274 4.5506787 -1.2529641 -0.2959329 -1.1812403 -0.11738675 -8.616732 2.291735 4.5213833 0.72240883 3.9721932 1.2872882 -4.998106 5.6837506 2.915249 0.9870145 9.009928 4.586709 4.353276 8.259957 2.195368 -2.0698903 3.973712 -0.061001956 0.5356162 2.0824666 -9.972412 -3.3078966 -1.4239802 -7.770319 -1.6925277 5.4642315 -4.494458 1.9440188 -3.5055068 1.9420686 8.810637 3.0872428 -2.5554223 -0.4909804 0.17177504 -2.3099284 1.1642022 3.5892565 -1.3203245 -0.094971105 -9.659439 -6.4998317 1.0183784 -2.8482728 -5.3588915 5.845126 -0.42933732 -4.4058356 -1.2078398 4.514189 2.8925698 4.4654083 0.5614776 -2.618451 1.5947944 3.7083948 -4.431909 2.3744416 -5.285815 -1.8148843 -3.7211695 -7.4142213 3.6013558 -5.124355 -1.8189182 1.4196421 0.8924464 2.1515772 2.2605352 1.0073673 0.72577465 1.0562563 8.617491 7.09567 -3.8280282 4.1361976 3.4007032 -0.24983162 -4.0039515 -6.698476 -6.208219 -3.6879346 6.289555 5.2857347 -5.0832596 -0.3285166 1.3126324 4.1288266 0.6383227 2.012803 -1.5351479 6.0584397 -2.424123 1.5850627 -4.360707 4.1158633 1.3322178 0.900079 3.711599	Ascidiathiazone B is an organic heterotricyclic compound, that is 5,10-dioxo-5,10-dihydro-1H-[1,4]thiazino[3,2-g]quinoline 4,4-dioxide substituted at position 7 by a carboxy group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has a role as a metabolite and an anti-inflammatory agent. It is a sulfone, an organic heterotricyclic compound, a monocarboxylic acid, an alkaloid and a member of p-quinones.
107971	-2.19623 7.3417873 0.5312841 -3.1873722 1.4142883 -15.959071 -5.785291 3.8034127 2.95715 2.9619746 5.0650473 -9.325174 -4.2001815 12.145113 6.99578 -2.8658347 5.9028816 -2.647391 -19.422049 8.46249 -6.62592 -10.221657 -5.1281376 -8.303651 -1.9071171 0.2320412 -0.7078578 8.3269205 -2.0494535 -5.1706915 -0.047747843 -0.034063056 5.4639907 5.427221 7.3562813 3.406867 -1.09727 6.070439 1.2614273 -1.0397724 -5.8721614 3.7032783 0.33296475 -5.3108206 0.70045114 -2.503314 7.1176 -0.6536495 -0.2334992 12.810847 8.677546 -0.434131 6.7613926 3.4149375 3.461791 0.65320814 -6.2102695 -2.4404361 -4.997731 -0.4907331 -0.791322 -3.5426712 -2.4250655 1.8674419 -3.4486477 1.5724013 1.244224 2.5238886 -2.5092196 0.5246164 1.4478786 2.2895114 -2.9771357 3.4806695 -1.6411042 -5.992578 -11.741046 13.465069 5.642032 7.4929957 -0.80566955 -7.533264 -0.71302176 0.19959503 1.5282115 -0.8449127 4.7714624 -0.79923016 10.452054 -5.6495323 -1.9020475 -8.221851 -1.5683378 0.81794673 1.6036501 -2.4020858 4.1176353 1.8463254 -5.525631 -0.72571415 0.060784817 -5.8634 -11.232091 -2.270333 9.879136 3.490709 0.4519723 -4.1627855 3.1160777 0.9303049 -6.337635 -0.25673792 -1.0680603 -2.6075525 13.391383 -8.559475 0.59359336 1.1930182 6.462593 9.800507 6.879482 0.44232398 -10.0158205 -3.2516968 9.909647 -13.6161 9.744346 8.777064 -7.1588635 4.2648683 3.4942143 3.2320533 -9.847243 6.5890183 17.030678 6.561362 0.3808495 -6.486083 6.3559313 11.618997 -5.787292 -0.93579566 0.96494627 6.5571356 18.758823 -8.025972 -4.03887 6.687714 -10.937764 1.8849998 13.902299 -2.730522 -15.621725 3.2033455 -3.3649325 3.3376608 11.40952 4.0048547 7.9892297 -10.221186 -7.757799 0.42498422 -5.5977006 -3.99036 10.306531 -3.1102839 21.327154 6.234027 -5.9955654 -3.9145098 2.9679983 4.6046796 9.566459 -3.5884962 0.8272461 -1.8768268 8.472496 3.8813565 -5.443913 2.2764013 1.1105983 -0.40059382 -11.608366 -2.7722228 3.5126746 -2.218081 -3.7686732 -0.8955351 -1.0423598 -0.8811048 9.427259 -0.9118677 0.94220513 2.8544765 -6.2678638 0.5792388 4.7993727 0.07731965 -1.892052 -1.0700123 1.3897192 -10.012341 3.5548499 7.8470793 2.449386 0.9850899 -2.7996886 -1.3536313 5.737122 5.2487545 -0.8143301 5.6652536 -2.0900297 -0.46755162 2.5975296 5.310299 -2.5089972 3.6631453 0.3846926 -7.2312984 0.7344757 -9.988924 -6.5210657 -0.40552235 -6.767096 -3.921626 4.484913 -1.9544547 4.3999033 -3.0003664 2.4249809 9.615786 4.726218 -1.62748 -6.0759835 -1.0553732 2.1751854 1.190869 -4.192566 -4.2834277 -1.1995261 -7.4862223 -5.57826 0.12207147 3.927407 -1.7730508 4.3605633 -2.8359413 -5.1763487 1.1506677 2.7333052 6.787383 0.62150407 1.2349123 -0.82936954 3.644224 3.2959507 -10.492777 -1.9839592 -5.825852 -4.7106433 -6.306791 -3.7097044 5.8139396 -7.0829997 -2.6447825 0.6146771 2.024804 3.2440934 4.6284714 3.501655 -1.3353903 -0.18065807 8.951695 16.942846 3.890033 3.3895335 1.938296 3.6524036 1.9732907 -6.7901063 -9.429984 -3.6783445 7.1828694 7.288762 -7.536118 0.8879993 -2.5094712 12.071458 3.250749 1.7493906 -0.26130366 14.624873 -2.3717022 4.2652845 -10.016375 1.8277936 -2.541091 3.9876695 6.4282484	Daidzein 7-O-beta-D-glucoside is a glycosyloxyisoflavone that is daidzein attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is used in the treatment of alcohol dependency (antidipsotropic). It has a role as a plant metabolite. It is a hydroxyisoflavone, a monosaccharide derivative and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a daidzein.
51351802	-3.378204 9.003949 5.365927 -0.33170956 1.1108851 -25.426239 2.8154414 -0.8481963 15.454319 5.366735 -0.9987725 -6.769689 -11.627401 8.014475 6.046391 -2.9716837 6.519952 -10.879989 -29.993946 13.900249 -6.893421 -19.416313 -13.971499 -6.664462 -11.474095 3.1879423 3.4263463 7.2272916 2.1638873 -7.9391375 2.6807625 -2.0154104 4.408877 11.198294 21.130714 0.65026724 -6.1973653 12.446878 3.5395896 0.41794163 -14.198508 5.0080023 -2.0797164 1.8272612 -4.177797 0.48275688 -0.7798534 8.539886 -1.5238715 26.271612 9.003042 -3.582232 12.423178 1.5314542 19.237253 0.3872596 -4.7269244 12.057488 -4.1310983 -2.7228749 5.840466 -9.368538 1.594709 6.7084227 -7.7930436 -0.015222073 5.4379506 5.234608 -1.6461512 -9.944102 1.6426107 6.0703273 -12.345162 5.5136175 0.579743 -7.847579 -20.646639 14.047772 -1.6183975 2.608871 -11.281608 -9.709088 -6.7601194 3.4897342 6.482922 -2.6379192 11.864305 3.3905933 9.778668 -4.4399633 -1.5154765 -0.74163103 -0.14332536 4.5555005 -1.8274858 -5.7626967 11.5161085 3.9037213 -0.2463064 -4.5976844 11.663538 -0.68028116 -17.413656 -0.76945764 11.684587 4.9742703 -1.1210829 2.607461 2.6469784 5.851186 -9.244238 7.4226685 5.1094303 -2.9750216 18.194342 -12.13079 -5.404693 6.521183 13.0302925 9.94379 11.788286 3.6337833 -14.74336 -4.945794 7.6500726 -24.009033 19.745205 10.325375 -15.596883 10.634182 -0.13913935 6.0221257 -15.078011 19.75004 26.946947 5.446705 6.9053936 -4.0075974 19.731466 16.955717 -9.737084 0.2515691 4.9870863 5.374307 27.88809 -9.403197 -10.181239 20.068684 -15.832392 2.765914 11.69046 4.785335 -12.474125 5.0855894 -0.02938138 7.5545487 22.838284 12.224643 24.607897 -5.840625 -22.872034 1.501156 -10.823301 -1.3619893 7.4627156 -3.439642 35.137394 9.552129 -13.006109 0.07958076 10.114422 13.960609 10.627421 -3.137255 -3.694422 1.337164 16.745968 15.767878 -3.860646 -1.672817 -13.267672 2.6065028 -12.812602 0.25469378 1.8054115 -4.5890107 4.2632256 -10.624172 3.6955712 -1.6607089 9.065586 6.6810913 3.185784 8.01862 1.1015054 9.811495 2.2003353 1.8127186 2.684463 2.523518 0.6437387 -2.0770757 6.738165 16.179682 6.375933 -1.4854949 -2.839038 0.45269823 -0.3849706 9.937105 3.1322536 -2.8122103 -9.588507 -4.571886 -6.5741625 10.725505 -3.2950535 0.46388084 6.6835485 -8.169264 -2.6617258 -1.2771404 -1.2457339 12.15839 -4.9423447 -12.155211 -12.187092 3.441174 5.717198 5.4120045 0.48984557 2.8246908 3.2684896 2.451662 -3.3768036 1.5500904 13.874313 -0.7299576 -16.942139 -7.776946 -4.601937 -2.4676206 -1.4848163 -2.5791008 10.932324 3.0399103 1.7972952 -9.004242 -3.2135124 -2.495034 4.314994 4.5241456 -7.9857345 7.3830314 8.565902 11.090894 0.09942217 -18.462202 -8.657503 4.5258384 -9.023318 -7.8240213 3.2131672 -1.0046693 2.3559644 -5.143488 9.414593 6.3586454 11.924393 -2.280637 0.96544415 1.3836344 1.5661482 1.1663306 18.879858 18.494148 -1.6546211 -8.55145 9.303061 8.265414 0.86419076 -3.8250422 2.731569 -0.18639527 12.355228 -11.248757 -7.202732 -5.327053 15.041203 4.737292 6.119922 -7.7113976 22.25008 -1.7690585 5.5725684 -18.60182 -2.8658085 -4.6104383 10.4208355 5.347424	Beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a linear amino trisaccharide having beta-D-galactose at the reducing end with a beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is an amino trisaccharide and a glucosamine oligosaccharide.
5274585	-3.5116234 4.996119 -0.84743166 -3.2322063 0.093236946 -17.978035 -3.3661468 3.2642918 5.8530707 1.5376264 6.777963 -11.132947 -4.3107595 14.570249 9.760145 -0.36586636 8.395239 -3.3171573 -21.434547 9.992458 -6.6933856 -12.866731 -3.290639 -8.714756 -0.29222122 0.27014744 -0.04102879 9.501865 -2.6038032 -3.2213838 -0.5016601 -0.2996153 7.020528 7.721661 7.756357 4.8408694 -1.2070142 5.540608 3.3980153 -1.6092826 -5.9118624 3.2320023 -2.3468325 -7.402066 2.1391637 -1.1436646 8.141684 -1.8499511 1.9177865 16.659336 8.496116 -0.486549 5.5005317 5.2793894 3.9585826 4.0149026 -9.050719 -0.75017035 -3.8319411 -2.0234027 -1.7606329 -5.916208 -1.6670299 2.908484 -4.322118 -0.6781709 2.9267852 4.734274 -2.542527 2.8495343 5.375853 0.013722479 -4.615614 2.2583945 -3.178649 -9.268701 -13.8391905 16.254587 8.803564 9.420281 -2.1433904 -9.12413 -1.9214232 1.4342672 3.9219098 -2.3357358 1.5161424 -0.9399467 12.59152 -5.9620757 -1.8486774 -8.514773 -1.9815824 1.731202 1.819311 -1.2165716 5.0348125 1.4356319 -5.804211 -1.0624609 3.5667782 -9.578562 -13.346376 -2.0822306 10.112695 3.5305274 -1.8652402 -3.849455 3.1184664 -1.6112845 -8.237222 0.8919973 -0.70198804 -0.79909414 13.249787 -9.320065 -0.5322433 0.19407703 7.6263304 11.80257 8.565237 1.7571278 -10.409737 -5.917135 10.610985 -13.530374 11.108014 9.0894165 -12.211873 4.677753 2.1483662 3.2065842 -12.650794 5.253295 20.871656 8.704437 0.08492799 -5.8385115 10.842671 13.596637 -6.589856 -3.2828841 -0.6568561 7.9765863 19.833939 -10.384819 -4.6685686 5.9803567 -10.526638 1.1605487 13.034624 -2.6058862 -18.031569 3.7559416 -5.102351 6.261459 14.269533 4.0726094 6.0788736 -10.83116 -10.242228 1.359162 -4.1197953 -4.420931 12.265478 -4.744488 23.948431 7.7645135 -5.6807795 -5.6099358 3.1333401 6.9308352 10.587262 -3.620993 0.46995875 0.13196713 9.5389385 5.0884275 -5.8019514 4.387868 0.35588676 -2.540413 -15.567896 -3.9445562 4.5747733 -3.8843555 -4.929533 0.40111944 0.10299569 1.149914 9.776067 1.1182716 2.7869976 3.9320223 -8.289558 1.9241762 5.9588294 -1.4568527 -2.292258 -3.085193 1.1362445 -9.3809395 4.8280454 8.5656 -0.5075205 -1.080251 -2.0858524 -1.5698797 4.913423 5.088339 -1.7172259 5.7463374 -3.2900648 -1.3756891 3.8657327 4.1926513 -2.6959963 4.199113 0.27590626 -6.8687983 0.25270265 -9.472859 -6.6368303 1.2973467 -7.5421405 -6.2994084 4.970481 -1.5341053 4.0764756 -4.931205 4.7965794 10.930786 3.8371925 -1.3180269 -6.3080544 -0.26227912 1.8754915 1.1535132 -5.466416 -5.5351257 -0.89381474 -7.8864555 -7.213148 0.3545977 5.7690325 -1.8311654 4.519631 -3.141138 -4.019775 0.35572132 3.2769825 7.921333 0.05763045 3.5902221 -1.2401394 3.1617236 3.7519395 -13.031711 0.1997993 -5.0305367 -3.3715944 -7.939889 -4.4481254 5.6618342 -8.534603 -1.4523847 3.0553296 1.7187136 4.577974 5.2508926 5.1416774 -2.3339884 0.007908514 13.593291 15.360768 4.436781 4.2355385 2.513801 4.48239 0.6263453 -9.321231 -8.62729 -3.5377033 5.818333 9.3930855 -9.563601 1.0511525 -1.4265313 12.997954 4.3683763 2.7548547 -2.7115562 13.862166 -2.6317422 3.1506047 -10.57779 2.6617894 -5.7123017 6.58523 4.8800545	Miquelianin is a quercetin O-glycoside that consists of quercetin attached to a beta-D-glucuronopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Salvia and Phaseolus vulgaris, it exhibits antioxidant and antidepressant activities. It has a role as a metabolite, an antioxidant and an antidepressant. It is a beta-D-glucosiduronic acid and a quercetin O-glycoside.
171852	-2.0406063 3.9866474 -3.409186 -2.815354 2.1843927 -5.029031 -8.27886 -0.044673428 -1.2039043 -3.9923983 6.2509036 -4.880534 -1.1305445 6.169144 2.978232 1.6703691 4.055759 0.7578727 -11.083306 4.5630827 -5.3678656 -4.0919833 2.8486714 -4.8963127 1.7280283 -0.038654827 -2.8380938 6.3146176 0.7735012 -2.0845637 -2.5404184 -2.9080389 7.888814 5.764387 -0.36945707 6.5125604 1.9255711 0.00046908483 1.7548518 -2.0788434 -3.825519 -2.874047 1.2649803 -7.872178 -0.31686026 -2.3009326 7.31259 -7.178421 0.48578593 3.3718495 4.357997 0.9439176 6.2817826 4.2357364 0.39471948 5.025558 -7.0411325 -3.4813294 -6.140621 -0.902639 -0.8613126 1.4149052 0.17658946 3.1176403 -0.7326031 1.3058125 1.2897058 4.333387 -3.6284263 5.5095735 3.2013576 4.9309745 0.12417008 -2.3075912 -1.8503066 -2.0016623 -0.389799 6.5912647 10.118602 7.9726377 2.7795968 -3.6643004 -0.189531 -1.0478247 -1.2325307 -1.6854619 -0.62712383 -0.15716034 9.077078 -1.5906912 0.05531962 -6.0555873 -0.14161056 1.6936309 -0.36203808 3.3078053 -3.1129012 3.2983608 -6.7802787 1.5511495 2.9578469 -3.682863 -7.176327 -2.2462478 3.4298859 0.9438163 -0.5993643 -1.3285279 1.2033906 0.58144873 -2.3572514 -5.1416097 -1.9016331 -3.4715428 3.8844724 -3.8344128 2.5262885 1.453434 -0.23414013 3.9185612 2.6890323 -5.4457355 -4.923772 -1.7838614 6.001251 -2.7508814 3.4931862 2.2408624 -1.2455606 -0.4173682 2.6281545 -1.8387036 -8.464966 3.7456155 8.314025 4.7466865 -1.0164433 -3.4936275 2.68037 4.2661204 0.1691525 -1.5742893 -1.0862315 0.96608925 6.382182 -8.685641 -3.490479 2.7594297 -6.1575537 -1.5486671 7.3734636 -3.5539176 -9.693854 1.1467758 0.17836072 0.6833268 6.799653 -1.7328118 -4.8334985 -5.829524 0.5384168 -0.9001312 -4.8980985 -2.1303184 4.3173685 -4.60792 11.675089 3.5975814 -3.1542766 -2.8312984 -3.052344 0.20648512 7.658498 -4.479236 3.8008406 -4.833892 2.6369393 -4.8299084 -3.7454371 1.3405981 4.6804967 1.4748062 -5.378566 -4.100457 4.8053246 0.7719058 -8.185536 4.200122 -1.4244043 -0.19819589 7.581948 0.19896895 -0.2942704 -0.9717672 -7.029553 -2.930064 3.0225677 -5.600641 -2.3555775 -2.4957602 4.3477583 -9.822783 3.6523473 0.40035373 0.5496182 0.8337421 -2.4259465 -2.1827283 4.8237348 -0.81088644 -5.5553823 9.054711 3.682007 1.2930418 5.1400423 -0.4896654 -2.3042264 0.13162988 -2.6921911 -0.95182526 4.3276696 -9.113792 -4.6406875 -1.8025888 -2.7590005 -0.69678754 5.685187 -10.441497 3.6329086 -4.9007816 4.922085 7.5054617 4.477267 -0.3791154 -2.1849523 0.48748332 0.2599385 0.58720624 -1.1043116 4.0784287 -1.0571855 -8.119535 -2.4541101 3.9983234 -2.42188 -2.3081365 6.0856204 0.9948532 -5.252582 -0.20466009 0.16155732 4.772284 3.668793 -3.1411784 -4.296691 -3.1229625 5.219045 -1.2866029 3.225426 -6.2439327 -0.2768128 -1.0641193 -3.7585816 4.7893143 -7.3080573 -2.6539779 -1.4418461 1.1416249 0.8964524 3.6687691 4.0857186 -4.5449514 1.5068518 10.078289 9.488176 -5.617705 2.7514124 6.940273 -2.6391947 -0.6961791 -9.029439 -6.917208 -4.1601357 5.8982563 1.2467546 0.49705964 3.8155773 -1.3378822 2.6341872 -2.655626 0.3998943 4.4957075 2.1643968 -5.063481 5.3761644 -0.36539572 3.2680495 3.8949027 -1.070784 1.935554	2',3',4',5'-tetrachlorobiphenyl-3-ol is an organochlorine compound formed formally by chlorination of biphenyl-3-ol at C-2', -3', -4' and -5'. It is a tetrachlorobenzene and a member of hydroxybiphenyls. It derives from a biphenyl-3-ol.
9925886	1.6722026 3.3337224 0.36847314 -5.854859 1.2070062 -4.2631297 -2.7490344 4.452362 -5.3718724 2.2925904 4.4430265 -9.572669 0.4730125 -1.5463281 -2.1766524 -3.204111 -3.0930533 2.8030052 -8.4212475 -0.08157178 -5.7283063 -3.726187 -0.08425793 -10.55904 -2.0939085 6.592859 -0.011624228 6.4123507 -4.5858088 -5.1694946 1.7781168 -3.9561653 -1.2404842 5.2473426 6.1410418 4.6472664 -5.3470182 10.411686 -3.04629 5.90906 -2.203701 -7.443395 -1.1579702 -2.0135431 -8.346136 -0.15254568 -2.3801785 2.8567727 -0.13624685 6.0465927 5.665829 2.8492043 3.7121954 4.390605 3.26935 -5.360192 2.995757 -1.2035296 0.28957564 -3.4548962 -2.3584838 -9.9514885 2.9060805 11.468228 4.35329 0.73218036 0.10169701 -0.111979544 0.29977316 -1.226666 -0.38311088 -0.7937176 -4.5400996 4.1398244 -2.2079494 0.6269204 -0.32466152 4.9592934 1.1116867 2.1477084 -6.075374 -1.1256235 0.6896941 6.2996464 2.2782147 -1.9451495 3.7538328 2.1786656 10.530324 -4.227615 1.2488929 3.8696551 3.4711828 -1.1141182 1.2755916 1.2225857 0.3303108 0.6358389 3.2202814 6.471436 4.8788753 3.9073594 -3.5493004 -0.85508096 -5.912419 3.1068547 0.7805148 3.029216 1.8024201 6.4056787 -3.7935426 3.0742574 -7.1835737 -1.2795026 1.8191062 -1.5400193 -0.57479423 3.6160297 5.2804737 8.120004 8.430909 3.777659 -6.802287 0.43265405 1.9167475 -10.205232 5.8415017 9.137075 0.50121 3.322357 10.339291 -5.0509276 -3.3820028 3.2283738 5.0631647 -2.8671207 2.5257094 2.7673707 11.14719 -1.943446 -5.8103256 0.6217451 0.09963101 3.7734175 8.974689 -11.9835205 -4.1230435 8.116253 -6.1254735 1.3355018 2.2555053 -0.69620144 -6.5435767 3.54657 -3.8304462 2.7481637 4.3951755 8.275 10.56637 -0.6850928 -6.37787 1.4817196 -4.492965 -6.661852 5.5964255 1.2951616 5.3386393 6.7882066 -2.2059474 5.6139774 2.0808008 8.28975 -1.2667443 0.56291515 -2.656508 -0.8420403 11.28685 4.9969845 -10.85878 -12.497552 0.9035738 0.8394505 -4.2278776 1.082578 6.84598 3.8632646 -1.2606072 0.4222938 5.5752654 8.118972 2.0232449 10.118823 -2.7709885 -1.6021135 0.042280048 1.3656405 0.15905347 5.701168 4.1254787 0.7340711 -4.7040234 -0.2010815 3.1057186 2.0867171 2.2679777 -6.21581 0.35589644 -0.038135834 0.50339395 -0.0150972605 -2.0236924 -1.357822 3.609572 -5.895557 -0.7051118 0.4623427 -5.5298476 -0.3323891 6.6475916 -3.3824956 -3.1507113 3.3156707 -3.4777706 3.5734873 -15.222832 1.8108981 -4.9090376 -0.23977992 -6.2884912 7.0496244 0.010554627 2.4740615 -4.9396305 -3.4700284 1.9650482 -0.28063652 8.663741 0.40978977 -2.9952161 0.5262923 -1.3952054 -2.289018 3.6352916 -1.7493049 3.599021 3.1741736 1.016493 -2.7592456 -3.4145186 5.4712114 4.890886 -0.5607036 -0.88363284 3.192289 0.83090496 -2.0563304 4.366578 -5.861677 -5.2468896 -2.0087316 1.3392544 -3.9675024 -0.91145027 -2.9132404 5.1968584 0.92857957 1.4882655 -5.025523 6.614094 -2.269394 -3.6980536 -4.1569858 -0.55345917 1.1664884 1.7751929 7.6974144 -2.5739102 -3.1279588 5.918035 -3.8068197 -4.7121735 -1.45027 -2.3521678 -1.0207782 8.109218 2.6496403 0.6086698 0.44616693 5.325799 4.112189 6.879013 1.7904577 5.5293994 -2.200915 1.4830546 -7.8681197 3.6010633 0.23557584 2.6779935 4.382648	1-deoxysphinganine is a bioactive sphingoid, sphinganine, in which the terminal hydroxy group has been replaced by a hydrogen. It has a role as an antineoplastic agent. It is a sphingoid and an amino alcohol. It derives from a sphinganine. It is a conjugate base of a 1-deoxysphinganine(1+).
52931203	7.150761 11.3763685 4.7402797 -14.591041 7.312181 -11.299458 -6.052494 11.294986 -11.998512 8.677515 16.494942 -15.8010435 4.2198153 -0.32805815 -0.650026 -9.916248 -2.6437747 11.33539 -24.15981 0.8132583 -11.162387 -11.0714 -1.8372924 -23.968447 -10.045108 16.9932 1.3717756 20.440306 -12.409915 -14.156013 1.6444653 -11.207076 -3.2358234 12.008458 18.154877 14.37459 -8.288224 29.71553 -4.939945 13.397059 -4.4502196 -18.577055 -3.722232 -5.238543 -22.151602 2.7604287 -0.9361839 4.0609584 -1.8699168 9.149025 17.265799 5.9919434 15.358219 8.932192 12.4950075 -16.39698 2.3479416 -1.2236897 -0.8728074 -10.3565235 -1.3838862 -22.27242 5.099715 25.18019 11.212961 2.7736979 0.74776 -4.404335 8.42161 -8.54451 0.24696499 -1.9956108 -11.465465 11.733288 -3.0942369 4.827588 -7.714089 11.919826 4.0564957 5.635466 -13.563213 -2.3772857 1.4509279 14.884111 2.4655395 -1.6461905 8.338537 6.2570496 26.180737 -11.317267 2.551145 11.776901 14.421774 -4.7378793 -2.058876 0.66123533 5.694696 0.48368755 11.162413 15.795659 12.126705 10.369919 -9.167815 -1.4109397 -19.083471 8.992961 2.3180315 -0.022251084 10.499126 21.238989 -14.275269 7.7738447 -20.709114 -4.4998155 6.269698 3.4021406 -6.759702 8.857978 12.794067 19.77847 27.15696 5.9990606 -13.571182 1.5558194 10.921234 -38.42678 19.717525 27.00847 0.24706462 17.333555 23.515604 -14.87055 -9.5630455 8.714373 15.177958 -5.0719595 10.477725 3.8189883 29.364368 0.7792833 -12.244022 3.3383632 3.0632043 10.7919 24.960754 -31.86314 -7.4514136 25.02826 -19.824272 0.99067056 7.028811 -0.99231386 -19.418602 5.9648786 -11.074544 8.502402 8.856427 23.06865 32.238007 -3.1237698 -20.022972 9.388114 -13.244255 -15.809776 19.25074 0.8985428 10.654109 20.637005 -10.125722 15.475394 10.845325 22.735634 -1.5581249 2.5420938 -5.2293067 -1.4380393 33.342255 10.837537 -22.579304 -26.491684 2.0731566 5.313869 -11.203669 -1.9982352 16.002066 9.799543 -6.7250853 1.0150204 9.800932 17.59418 8.302982 28.817774 -5.1143966 -4.3429346 0.20053732 3.6112163 2.7009995 13.225388 9.696608 3.4306986 -13.12639 -2.4706235 7.1141486 5.391918 7.174922 -12.223285 1.0232502 -1.7175593 4.0650268 1.6698697 -9.01545 -1.7409936 9.232964 -18.187735 -1.5855782 -0.42206752 -10.809577 -1.2825105 19.8693 -7.5630603 -7.316323 13.560801 -10.529657 7.6863627 -35.566025 1.847441 -12.84697 -1.2340851 -10.30161 14.995664 2.9617994 5.831368 -10.10642 -10.58007 4.7234674 -0.76191 22.727806 -1.4556865 -11.819943 -0.90883505 -2.0982182 -5.1588197 8.0218525 -8.176864 9.082552 8.329665 2.139633 -4.4772983 -7.046556 17.67713 11.068065 2.045243 1.1905464 5.270361 3.522837 -6.752995 13.389457 -14.120112 -14.62158 -10.5141325 6.8865027 -11.566101 -3.513522 -10.875964 15.429447 0.33112383 4.6379447 -12.114057 16.760462 -7.5246487 -11.262088 -6.3167768 4.528131 3.1755447 4.4176664 24.575714 -6.6271358 -8.557407 15.074405 -9.200779 -8.044665 -1.4109324 -8.586089 -1.7417959 18.985449 8.793281 4.4945664 -3.1303868 13.096143 11.201363 18.181015 6.5792236 12.455073 -4.0486836 9.995111 -13.388309 4.9910216 5.150136 8.6319065 10.131664	N-[(13Z)-docosenoyl]sphing-4-enine-1-phosphocholine is a sphingomyelin d18:1 in which the N-acyl group is specified as (13Z)-docosenoyl. It has a role as a mouse metabolite. It derives from an erucic acid.
135459889	-1.2712212 4.874338 -2.7657514 0.38499385 -0.6404373 -2.9458563 -0.7265611 3.632174 3.137784 -1.475003 1.2035697 -4.2179604 1.147696 8.476737 -0.0010464191 -1.7371677 0.4885535 1.4825742 -7.7681627 2.3143153 -3.5550377 -2.9945617 -1.1172916 -2.7039323 -3.1595855 -1.5926837 0.15855072 2.0862336 -0.5278391 -1.8850831 -0.8665276 -0.9986744 3.888711 4.2901325 4.0763426 4.199824 0.55668443 0.44204694 0.14416131 -1.0211201 3.1636996 -0.33899966 -2.5906785 -3.876011 -1.1877452 0.8348489 2.5608432 0.64801073 0.83893514 -0.35361755 3.3008783 -1.7154483 0.16654882 3.9142165 -0.34810296 -3.408832 0.3381663 -4.616587 -3.6804445 0.25708112 -2.3849592 2.3681312 0.79310066 0.56662387 -2.4056287 1.4270045 -0.8550209 5.138208 -0.9514524 0.14563654 1.3488142 0.36006504 -2.9335856 -3.1354542 -1.9668729 -1.1416571 -2.3384833 3.60248 4.5360208 4.7841806 -0.46682113 -4.96873 2.4188828 2.0705993 -2.6722424 0.1421698 1.6494927 2.0308943 1.211814 -2.982069 -2.8364387 -0.8351291 0.6533984 0.11301959 -1.2251155 2.8451233 0.15896392 -1.4927876 -1.7442143 0.7330649 -1.437049 -2.1501915 -5.235221 -1.5757197 4.3925843 -1.7684995 3.1519244 0.5291852 -1.4117591 1.3717738 -1.8894539 -2.8207366 -1.7100968 -2.2807531 5.366131 -1.6578473 2.877449 -1.4719437 2.3789792 4.79836 3.1756887 -1.0326235 -7.7730513 -3.288732 3.95777 -1.2613055 6.461802 0.8190795 1.0265121 3.3758438 3.966044 -0.48618522 -6.554847 1.8375602 8.543073 1.375368 2.4566278 -1.6907234 4.488302 6.943337 0.5873642 -4.1138263 0.10718933 5.864589 4.721588 1.3460324 -0.8836826 3.7939088 -3.3189225 -0.6108796 2.7850466 2.4367955 -12.817133 -1.1498946 -0.59595805 -2.605402 6.4898477 -0.36689743 -0.39356488 -5.4226813 -0.21646458 1.5380528 -5.6736984 -1.7935829 3.4266036 -6.018002 5.257777 2.0220327 -1.254236 -1.4033433 -1.7153565 -1.9882236 3.6356645 -4.353639 2.5394688 -1.2598001 2.17902 0.3142778 2.6117275 3.273974 1.3353413 -2.5565903 -0.6256877 -1.0921767 3.722024 -5.6775784 -2.5713336 3.0307791 1.4717236 -3.365898 6.416901 2.474559 -0.8801484 -1.7579627 -3.90335 0.92480516 1.5667969 -3.6097643 -2.7025225 -1.930407 1.4778578 -4.971718 2.6911664 2.710312 0.69293064 3.8767157 1.4047099 -2.6636233 4.526546 1.2563694 1.4435906 5.44626 2.4122407 3.9782953 5.744389 1.0186676 1.3724644 3.0342946 -2.6785133 -0.19279839 -0.06628451 -8.078723 -2.8621597 -1.8105525 -4.723568 -2.4220235 3.4285333 -6.1689787 1.9061007 -5.0657754 -2.013936 2.3884606 0.3384921 -0.2468883 -1.2110965 -1.2895395 1.2497448 0.0031552967 4.2238684 0.45120972 2.8837788 -6.3302984 -3.7449365 -0.94352734 1.5001878 -1.4803231 3.6865454 1.2235146 1.1898754 1.8549632 4.205335 0.5327218 1.3783326 2.5691013 -2.4184408 0.6306434 1.9911717 -4.7473493 1.3412399 -2.2491279 0.013562016 -3.4985366 -5.3301663 3.3651578 -4.9747195 1.9645792 -0.45051658 0.4659838 1.3006959 0.3428061 2.5546107 1.7012566 0.067359634 3.5513022 3.542118 -0.43278146 4.175279 0.6389568 0.25299123 -3.0270562 -2.5151517 -3.211635 -2.5012589 2.3840969 2.677891 -2.5143642 -1.4556782 0.8096101 3.0610254 -1.477417 -0.43071845 -0.5855334 4.792766 -2.7720885 0.3304484 -1.323759 -0.40500236 0.78968966 1.2957336 0.47347116	2,6,8-trihydroxypurin-7-ide is a urate(1-). It is a conjugate base of a 7H-purine-2,6,8-triol. It is a conjugate acid of a 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide. It is a tautomer of a 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate, a 2,8-dihydroxy-1H-purin-6-olate and a 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate.
657308	3.9300556 7.7669063 -0.49529624 -4.9611325 -3.411472 -5.191092 -6.252979 0.48979062 -3.2114944 4.0957146 5.3176208 -3.9410038 0.17640728 5.614463 0.42837608 0.79832643 3.0252411 -1.284783 -7.2648587 7.6263366 -5.9977837 -1.515497 -4.55003 -4.8044586 -5.395063 -1.5017831 -0.8294732 10.579257 -0.94511914 -5.2368336 0.52358675 -1.7114825 -2.5843825 3.9670854 7.234612 -0.20638195 -0.097149536 4.3883014 -1.1539301 -0.7493273 -5.4379973 3.118626 4.8016815 -0.3788964 -3.4649835 -4.687024 5.2782106 -1.7934037 -0.9699676 4.343277 7.184649 -2.7293446 2.86201 -1.8359491 1.8724513 -0.4996038 -0.18115789 0.5520836 -4.45085 -0.05201452 0.43075642 -3.6807985 0.33387685 10.75162 -2.1608157 3.7631705 -0.14115451 -0.29775536 1.271771 -0.3358375 -4.7470927 6.6244836 -4.1949863 0.5470063 -1.1038814 -2.1921668 -6.8722444 9.1014385 2.565946 6.2902136 -2.7573507 -0.5442604 1.2360944 4.876828 -0.583182 -6.2669597 4.886931 -2.8258536 13.836928 -3.29781 -0.40235332 -5.353106 -2.4138067 3.1740708 -2.5748055 3.7585082 -0.19075558 -0.2794058 -4.0120897 -1.6288244 1.0537338 -4.2827225 -5.564861 -1.9635364 1.9666785 1.5522267 -4.618795 -6.035524 -3.5401285 6.129128 -3.5085604 -3.1408079 -0.48875746 -0.6731105 4.619966 -3.6774693 0.12862864 3.4233577 3.1559403 3.3426716 0.5991846 1.0194689 -4.8525624 -1.2136766 6.1981435 -9.920162 9.02988 6.171623 -0.12716009 2.7896743 6.3053374 -0.15417379 -9.508238 5.354616 4.6172175 2.0080671 0.7440015 -1.1795778 3.236385 2.7185152 -4.347015 2.3378472 -0.12558626 1.5965675 8.319753 -6.0508533 -2.833603 6.2700133 -4.934203 2.8116548 3.5818496 -3.3575041 -8.581593 1.1804724 1.412829 -0.48737392 3.4482365 3.9871955 4.8183875 -5.2026315 -6.2611775 -1.1366113 -5.7894254 -3.5140984 -4.6550236 -3.2435498 12.651811 4.8384957 -5.1099586 -0.24536076 -0.052956272 1.3161576 3.0104334 3.2489712 -0.02166769 -2.611539 4.126306 6.04329 -5.9935365 -1.965891 3.013681 3.4095848 -4.155856 0.6504893 2.795606 0.5776979 -3.8848605 1.5852427 0.14551106 3.0170121 7.655661 5.0104213 1.1618786 -4.3819532 -0.80790174 -1.7251679 4.2759542 2.3887935 0.853905 3.969364 2.7085416 -3.8122869 5.222658 6.429679 4.6055636 1.9915172 1.6572206 -0.56341 3.1198382 7.001541 0.9497257 -0.61538506 -2.4853306 0.06302034 0.5906701 4.669269 -2.081387 0.027610704 1.0827036 -0.6664608 3.2617195 -5.794855 -3.3058183 -1.1445917 -7.1945567 -2.74517 -0.36301827 0.105236806 -0.47559726 3.1683824 5.3512144 5.46661 2.9852195 -1.4300568 1.6215693 2.9662817 1.1810913 2.4680014 -2.0256066 -1.779555 -2.2714143 -4.355397 -1.2335247 0.49265802 -2.101534 -1.7563925 0.6028461 0.41757888 -5.4063563 -2.3080258 1.3543774 5.091024 3.2303314 -2.0948598 -0.3049156 3.251058 3.5781727 -5.8121653 -0.28034863 -0.2013484 -3.5201805 1.0641307 -3.5206926 -0.39346707 -3.5350137 -2.4150693 -2.9643164 -1.5094968 4.16586 1.7134719 -0.95655495 -2.988398 0.44735298 4.705774 10.581488 -4.317075 0.7977465 -2.3873925 -1.1961112 -4.5994673 -6.980656 -6.0927787 -4.754891 4.6918187 3.385669 -4.39953 -0.64250565 -3.3609002 3.5654697 0.1251767 2.6141837 -0.4575744 9.837079 -4.1346107 1.4070675 -10.274076 -1.2067178 -0.9568066 0.04930678 4.5921917	Ipratropium bromide is the anhydrous form of the bromide salt of ipratropium. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has a role as a bronchodilator agent, a muscarinic antagonist and an antispasmodic drug. It contains an ipratropium.
51041305	5.152296 7.428985 -2.7287478 -3.3300111 -3.0081167 -7.7125525 -7.787492 -0.4519962 -2.0022457 7.452259 7.422544 -6.4220777 0.033413857 13.757376 3.9402351 1.975335 9.092004 -0.48510334 -10.758046 7.8707957 -7.7556977 -6.9555182 -6.7721715 -5.0355697 -7.325327 3.489995 1.4053452 16.750952 -0.7462792 -4.412651 1.9366872 0.8138088 -0.74868214 6.219937 11.512758 -0.32717863 0.22721216 3.59881 -5.3600187 -1.4437371 -5.294819 1.3126972 9.000709 -1.4770489 -0.7834687 -5.3067346 5.2406454 -3.2811112 -1.1497079 6.073701 6.600627 -3.042638 5.0113387 -1.1864458 0.99599373 4.6169596 -2.3080206 4.1502714 -1.7853091 -0.29889894 1.3412491 -4.982588 -3.6726067 9.284481 -1.8591893 -2.11239 2.03301 4.423135 2.2998552 -4.6445684 -2.572482 4.925593 -4.0892467 -0.8445379 2.7578363 -5.749846 -6.381906 10.922791 6.1164465 5.291769 -2.8508816 -1.082555 0.41306815 6.6555643 2.360911 -8.08316 2.9930198 -6.892846 14.525349 -6.6542606 3.1658723 -4.648945 -2.4902763 1.3047366 -2.987427 4.505152 -2.7425592 1.3346686 -5.3773546 -2.0088174 2.9492338 -10.231367 -9.0639305 -0.23998876 7.689894 4.3804584 -8.043978 -6.78913 -4.472192 7.149036 -8.022697 -1.0343703 2.1883936 -1.9281471 7.79997 -7.709022 -0.33791614 1.4170822 5.5534444 8.158864 3.575615 2.6958191 -3.0033987 -1.0483667 10.067798 -12.896289 10.971853 6.3670344 -6.1731434 6.0842576 4.973565 1.1057509 -10.809469 0.9193611 9.206933 2.6866453 4.3105426 1.9358729 6.4575567 6.869497 -4.699815 1.166792 1.2141286 5.385774 2.2280197 -5.507458 -5.16885 4.7515635 -6.8986454 0.9919362 -1.2956854 -3.749531 -9.394087 3.3063903 2.3053203 -3.145032 4.712729 3.3802562 4.308993 -6.3418293 -6.4881225 2.245078 -4.525298 -4.3640704 -6.6172495 -2.6262157 8.95358 3.6412444 -3.1918917 -3.3019664 -3.7801588 3.5769634 2.4327426 1.0030504 -2.618897 -3.716222 0.21619871 6.2520876 -3.476667 2.8213649 0.8476801 5.0417666 -8.203253 -1.3182839 5.9255447 -1.3720652 -3.246936 -1.7601361 1.531561 4.1827235 7.674315 4.64557 4.108728 -5.6519585 0.49822873 1.821061 6.451568 -0.72175026 2.973543 3.7349024 7.1398535 -1.3975071 5.38949 4.7333674 4.811342 3.833481 0.6492118 -2.5182927 3.0534801 3.5109863 0.5937274 0.66042376 -2.1956496 -4.830134 2.916853 3.5506845 2.1840906 -3.641259 -2.8754923 -1.5613292 5.1079116 -7.747141 -4.254503 -0.66425824 -2.3797226 -4.6042852 -3.055814 -0.82844156 -1.6221001 3.6323192 1.596952 1.5136952 6.36947 -1.1573992 1.5020577 1.7202109 1.256911 1.3369458 -1.2538028 -7.745733 -5.6163435 -4.6997595 -3.5503592 1.2717305 -3.9683325 -0.052927367 -0.46177632 2.9077961 -3.2350602 -3.9132252 3.5731864 3.9723294 0.4026109 4.5400815 -0.46548516 4.3137894 6.855623 -4.6053658 -1.2438016 0.21747988 -5.293498 1.0844926 -7.0567083 -0.36440527 -8.743954 -2.512949 2.0277343 -1.9213277 4.8769383 2.1519587 -1.8329204 -3.8613005 -3.9167812 6.7996025 8.446857 -3.2392664 1.1576307 0.9261947 -1.5315166 -6.3658996 -10.981478 -4.605869 -1.1939296 4.748853 1.6407287 -7.085381 -8.644921 -2.8307962 9.908708 4.481324 -0.5486193 -1.166913 10.834764 -1.4519329 -2.3299332 -9.303729 1.7037336 -3.7012732 0.05328855 4.5903187	(22E)-24,26-cyclo-19-norcholesta-1,3,5(10),22-tetraen-3-ol is a 3-hydroxy steroid that is 24,26-cyclo-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite. It is a 3-hydroxy steroid and a member of cyclopropanes.
119058221	7.730582 22.813156 5.0825243 -8.670294 6.8791065 -26.24512 -5.4002132 15.778974 1.6152257 15.455739 20.447727 -16.399553 1.6976833 8.788559 6.4266477 -9.382004 9.175692 1.9488695 -37.29673 14.901138 -19.570402 -17.78438 -17.89017 -20.756432 -18.204453 9.161744 5.1830845 22.37851 -9.621375 -16.178247 0.25241128 -1.6363561 2.3134274 17.628712 24.629095 10.705602 3.5686219 22.675882 0.48596662 5.2387915 -11.154052 -3.3403494 -6.1801677 -8.780364 -21.991592 1.0424491 6.5588098 0.86537135 -2.933365 11.443878 23.2093 1.7981462 14.2733555 13.293969 18.788408 -8.074218 1.8935325 -0.3005917 -7.4625154 -14.918826 3.9726994 -15.606503 11.099158 22.136913 -3.0140486 -0.09830298 5.676236 1.4878571 7.4664993 -0.13234103 2.064506 5.9398694 -22.946032 10.554195 -1.3551537 4.365448 -19.194384 13.101301 7.364164 7.3947997 -10.614039 -8.749753 0.2824465 13.956891 2.731917 -2.9554913 11.218525 5.9270353 20.916897 -14.242585 -3.11024 0.17922446 10.958569 2.569541 -6.685616 -1.7836597 14.211318 -2.7334852 7.427549 5.820859 12.290629 10.047806 -13.884753 -1.7980525 -4.1265798 0.9114183 2.3161397 0.3694144 9.120453 24.852003 -19.515142 -2.6916711 -16.567142 -5.3836484 13.648491 -2.618372 -6.4087086 5.760501 16.2423 17.640242 23.10172 -0.7062158 -23.660797 -0.31385702 14.787539 -29.43791 31.85198 20.074427 -5.7348995 24.72904 17.065174 -3.0564792 -19.925037 20.921833 29.999702 -1.5875287 9.949839 0.4908114 31.594336 18.249613 -2.8854196 -4.7801924 5.6695943 17.945917 30.677149 -29.408705 -9.445224 30.615767 -27.101112 3.4862304 15.746688 -0.37356675 -26.777945 5.526856 -9.247739 6.57022 19.391455 24.298609 30.063824 -13.564074 -18.297987 3.4028163 -23.053156 -11.967591 13.156822 -10.045567 31.118689 16.708954 -17.005655 0.28660244 7.3147936 15.699297 11.422961 -4.7652225 0.6947155 -5.404985 29.409225 10.2127075 -6.106298 -6.9292407 1.5721462 -1.8567808 -8.675647 -1.7112983 18.729088 3.1105433 -3.2951322 -5.2471933 4.21802 1.3147236 15.841542 16.070406 3.6671238 -5.4555883 -3.1774898 10.251172 5.3844385 -2.009114 0.40899983 -0.47321287 -8.321921 -9.65093 13.312903 15.839825 3.6664016 0.2148222 2.8481734 -5.589169 12.534381 11.667685 1.8656319 5.590227 4.2537146 -0.9984636 2.848756 10.576643 -6.1208143 5.7232723 15.028452 -3.3498998 -5.499905 -4.2032924 -11.035653 10.173225 -23.44983 -7.323607 -9.336404 0.7014846 -0.30427355 0.9269034 1.0612129 13.352205 -7.834506 -7.463835 -0.53378636 1.7212034 21.80379 -5.141934 -6.9960585 -6.960168 4.531548 -0.9218758 -0.13666524 -6.129825 11.841381 0.62470865 1.0580755 -9.243729 -5.6895595 4.379501 17.269245 8.005118 4.6876945 1.8763716 -0.9809655 5.679744 8.39611 -22.557755 -9.083381 -5.3673124 -1.804095 -11.227492 -6.686451 -4.5392303 7.6712427 -3.0091686 11.8216715 0.43343145 12.453523 -7.5122123 -2.4031951 3.7843134 12.631782 -1.3943231 19.928555 11.649411 -4.3427625 -12.410568 4.070751 0.061249048 -1.6474222 -3.9976645 -9.856815 1.2998192 15.147912 -6.245 0.9835723 -8.230287 11.75865 -1.4158683 16.01836 -3.456815 16.675165 -5.9137006 4.393951 -18.09554 -0.60662156 8.628861 7.0905375 8.306828	(2E,5E)-tetradecadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5E)-tetradecadienoic acid. It has a role as a rat metabolite. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,5E)-tetradecadienoyl-CoA(4-).
40489139	2.9846642 7.45647 2.7361379 -7.163289 -0.63431394 -5.7175746 -4.7758393 3.931633 -6.254656 5.4918466 8.633834 -6.5948467 2.0991898 -1.6678016 -0.5734563 -3.3902605 2.154354 5.7034774 -11.293346 0.99538165 -3.4814522 -2.7891958 0.39806896 -10.949567 -3.935183 5.248184 1.4224006 9.581744 -5.4659624 -6.175195 1.1348678 -5.90304 -3.4707 5.2249236 10.178904 6.645087 -2.9030714 11.998239 -1.5596938 5.799076 -0.680491 -7.8443847 -1.7393997 -3.1013808 -8.889201 1.5567467 -1.6638682 4.207003 -1.9453926 7.0587583 7.719676 4.884606 6.756777 5.2270513 3.8088868 -6.354475 0.98296845 0.5403296 -0.05077237 -4.220468 -0.69238466 -10.716561 1.2591419 12.74386 4.25446 0.83649707 1.8394233 -1.7433473 4.6999393 -4.0837 1.4709272 -0.6994071 -5.0265903 4.110277 -2.5778415 1.8033712 -3.0597458 8.035036 3.3349762 2.5940192 -6.2536325 -0.563491 1.6422331 8.346412 2.609496 -0.93670756 2.607348 3.3163638 13.159782 -7.259577 2.3525414 4.055467 6.1836705 -1.7501261 -0.16074577 -0.3826468 1.0801791 0.47000492 4.158711 5.1651196 5.258398 2.704501 -5.7988777 -1.9870117 -8.057802 4.561776 -0.1603217 1.8184671 3.6416829 7.778399 -4.500178 2.3307676 -9.858614 -3.3925993 0.7363826 0.5689776 -5.582266 6.028685 6.3315816 8.799445 12.213443 2.5390193 -2.624665 -0.4646272 6.0191507 -16.239264 8.141485 12.623278 -1.9919139 8.748053 10.651309 -6.297588 -4.729356 4.38493 8.918149 -2.98501 2.8035948 2.1723175 13.836674 2.4978287 -6.4050794 0.4068291 0.94216645 4.864592 11.27955 -16.364388 -4.1598616 10.685125 -8.930502 1.0480711 1.6028742 -0.38886964 -9.340528 2.9413345 -3.6003604 3.1631699 4.8191414 10.554316 15.796273 -2.6701598 -11.737561 3.4220068 -3.9757013 -6.7842355 8.634639 0.8348075 6.5036077 8.995293 -5.268715 7.621974 3.6633563 8.741108 -0.50740975 1.5918506 -2.310463 0.9578324 13.823191 5.6188293 -10.19725 -9.88268 0.3858623 1.540039 -5.715255 1.4675734 7.313481 3.5804074 -2.1424365 0.43853515 5.0018063 7.702928 1.9302396 12.757305 -1.1797855 -0.645768 1.4243608 2.9882936 4.365916 6.0949264 4.910415 2.4355307 -3.798908 0.23479709 3.3323224 2.9097853 3.0280201 -6.3352885 0.19148602 -1.811189 1.2450266 0.5755473 -3.6832595 0.8669496 5.634819 -9.223887 0.9891236 -1.7028546 -3.4279172 -4.226275 9.075633 -4.4240074 -3.4943044 8.242156 -5.277464 5.967273 -18.113255 3.155632 -6.4471908 1.146104 -5.5705547 6.0210648 3.367696 2.4823253 -3.0684416 -5.92357 2.3044193 0.18638656 11.575776 -1.147964 -7.357947 -3.3691084 -1.5124233 -2.0245528 3.3208182 -2.9943705 3.6570122 4.1483 -0.48579544 -1.0388108 -3.8161187 10.313505 7.7155876 0.5972503 -1.2334263 1.4839656 3.0678551 -5.2511625 8.19777 -6.5815787 -7.131382 -3.7142015 3.0769355 -6.1004744 -1.3944595 -4.4139247 4.776069 0.756713 3.0977712 -4.990528 8.301502 -3.9278276 -4.220217 -2.7849298 -0.17820752 2.1266067 1.8202522 13.598598 -3.064474 -3.0839362 7.7622895 -3.714279 -6.1407485 2.5360734 -3.2502146 -0.5055669 9.458426 5.1538973 1.5553217 -3.3466864 7.5362434 6.6861563 7.087915 1.7948306 7.740069 -1.7484208 4.445928 -6.060158 3.5353858 0.044966787 3.0922196 4.399257	3-linoleoyl-sn-glycerol is a 3-acyl-sn-glycerol that is the R-enantiomer of 1-monolinolein. It is a 1-monolinolein and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-linoleoyl-sn-glycerol.
160505	-2.094915 2.1897945 -1.6624607 -5.198435 -1.3029217 -8.385689 -4.6651106 1.2803456 -0.14006868 0.5137021 8.020743 -9.305134 3.2404745 11.040022 6.751191 0.035998046 6.192181 0.22138238 -12.244658 6.119074 -1.579545 -6.276568 3.372508 -7.668995 1.5175239 -2.3324356 0.49034178 8.848661 -3.4760208 -3.4773815 0.7352427 -2.933163 3.5309424 6.764563 -0.16767442 5.8179107 0.8254802 3.8766 1.5527614 -0.05414117 -2.4573004 2.6874464 -1.0110999 -8.661366 2.157482 -3.427563 6.689051 -4.0565176 2.7340755 8.580313 6.9331527 -1.5919619 2.870568 4.931328 -0.49016955 1.9290576 -6.2635508 -4.3569865 -2.7626624 -1.6758474 -3.549255 -3.1424289 -2.155225 3.3188708 -1.4314606 -2.3849275 1.8505987 2.0837083 -0.3124419 5.3249965 4.27298 0.79656667 -2.8953378 0.46741748 -3.8493428 -4.0972986 -9.660113 9.205706 9.580017 9.995643 0.6150895 -5.5939717 -1.2135684 1.2708266 2.1605155 -2.4403577 -3.179876 -2.7543607 10.529077 -2.6628296 -3.4620726 -3.4242656 0.37463528 2.400622 2.5911205 3.0024965 4.031059 1.0349768 -5.114755 -0.6776626 0.8808931 -8.782722 -7.9560485 -3.0756247 2.8340967 1.1003699 -1.1822652 -7.8650723 1.9822015 0.023693189 -3.404658 -2.5921652 -4.275505 0.21953355 6.1611295 -2.8435612 3.1607141 0.07700301 0.58009845 5.853492 4.644616 -1.3159866 -4.007282 -3.0231586 7.3093038 -7.971347 7.2656827 4.637109 -3.294926 2.208094 4.2905173 0.3952664 -10.833308 1.5817451 8.986495 5.7410383 -2.1923528 -2.2257214 6.869009 8.887689 -5.015158 -2.3833585 -5.819202 1.797704 10.085118 -9.910316 -2.628733 0.80287004 -5.9051237 2.819725 6.7255816 -1.7650547 -14.773387 3.612727 -2.2913074 3.2396066 7.1082306 1.126627 1.3959955 -8.259015 -5.6746683 -0.62297344 -1.834154 -2.6160939 8.271442 -4.9194136 11.069361 6.646709 -5.060707 -3.7757144 1.183481 3.193648 6.5967774 -0.49149582 2.4767559 -1.3085487 5.3844986 4.532545 -3.6131153 1.4119842 5.987565 -1.9767083 -7.8912363 -2.6896942 3.8465776 -3.4058626 -8.454352 4.5704355 -0.67420435 4.0665245 4.2434726 0.060045727 1.5939667 -0.6703476 -6.8310704 -1.7167089 4.1140523 -3.3398824 -0.5438558 -1.8124892 0.12692192 -5.9173465 2.405138 3.5671246 -3.2169402 -0.73437333 0.26510775 -0.7268825 5.431963 4.897359 -1.5852485 5.624743 0.47817856 -0.9500645 4.7112184 0.50907505 -2.6536877 4.636133 1.5321369 -2.1943805 3.0998113 -4.6232057 -7.1566105 0.6983837 -8.188791 -1.3784952 6.4404573 -1.7326078 0.65050256 -5.434926 5.9130087 10.973214 -0.28706616 -4.2334766 -2.2037423 2.0513284 -2.1792715 0.9710288 -0.0072648395 -1.7949688 1.1660889 -2.158841 -3.4687662 0.1700012 0.52093124 -3.0777392 3.0723336 0.8386935 -2.5530934 1.7566901 1.4731213 6.2973375 3.305992 -0.49790195 -4.291847 -1.0053899 1.2068238 -4.6622024 2.636537 -5.883606 -0.21650246 -6.21887 -5.1011586 3.0116494 -6.728009 0.8644515 -0.6929232 1.6668898 0.52826655 3.7274122 3.1010222 -3.9444332 2.1048586 11.071241 7.0594935 -5.231579 3.4665859 5.166735 2.220539 -0.8613258 -9.921781 -4.748159 -5.9834933 5.696029 6.379577 -4.7872066 5.704564 -0.05391577 5.575619 -1.163396 2.8390493 0.50897175 6.693602 -3.764705 1.1625456 -5.766216 2.3454053 -2.2884486 2.5561721 5.914447	Sulochrin is a benzophenone that is the methyl ester of 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid. It has a role as a metabolite. It is a member of benzophenones, a carboxylic ester and a member of phenols. It derives from a demethylsulochrin. It is a conjugate acid of a sulochrin(1-).
49859560	7.2406635 19.578604 3.6110725 -11.656539 7.497676 -24.13732 -6.4666896 17.028727 -1.7636006 9.789667 15.263649 -21.46796 -1.1576461 1.5054824 -2.4204125 -10.064877 1.0984037 10.536365 -33.013046 6.2298045 -15.664971 -12.571717 -7.0972834 -25.838455 -11.580611 14.649393 -2.00862 21.044699 -12.821644 -15.888477 1.9392709 -7.7169228 -0.167956 15.647322 22.338943 10.399702 -8.275887 30.942242 -2.6084273 8.854773 -10.857233 -10.444145 -3.8508232 -9.131466 -26.522638 -1.527854 -1.9445637 7.9552283 -1.5828502 16.729538 22.696705 5.2441263 14.298358 13.760063 17.406563 -16.122044 0.30892637 -5.2406216 -5.9785147 -9.451066 -1.2565753 -24.01768 6.224913 28.573896 6.655419 1.3251139 0.6205085 -0.5451269 11.052675 -3.079025 0.79978895 0.5727097 -18.778595 16.503967 -4.4702487 0.92590654 -12.541658 19.27711 3.9486442 6.451491 -15.05649 -10.0225115 -0.30854052 13.787067 2.7373445 -0.66051245 15.543275 11.085906 28.547382 -17.321066 3.1573312 8.352001 13.477226 -1.1775054 -2.9157639 -2.9515865 12.515899 -3.4699295 13.830053 12.678379 14.682467 11.445464 -18.140125 -1.9643923 -14.742553 8.450768 8.2168665 0.36452436 8.377557 25.823288 -14.419928 8.485155 -17.197577 -3.9647508 13.824917 -2.5640974 -4.470134 5.9129395 19.310986 20.507061 29.123844 5.499182 -27.520851 -2.7725325 13.383509 -36.502796 27.611765 27.506514 1.3137945 21.986805 23.994205 -9.3932495 -16.754133 17.66519 29.97665 -3.0257745 15.5672655 7.9248047 33.659378 8.839649 -12.470704 -0.1773316 0.85588074 12.801372 36.11745 -32.209682 -12.183566 34.76199 -25.114044 5.6588836 17.22549 1.4819105 -25.109943 4.49034 -12.911427 13.278395 23.500637 29.481434 37.76488 -7.9774528 -25.359142 1.974692 -24.10109 -16.379559 17.023518 -4.2759724 31.75102 21.85984 -15.992658 12.042243 14.758426 19.49383 4.6006117 -1.7369933 -5.235208 -4.1955385 36.265865 12.185561 -19.519156 -20.641973 -0.98162186 2.4270256 -12.989049 0.35158554 18.519753 7.290528 -1.6346341 -2.3073826 11.480603 11.928508 12.141595 26.76494 -2.1420875 -0.984849 -4.4767184 6.9569454 3.9371243 10.430657 5.206312 2.560082 -18.2506 -7.8295107 11.634207 15.435327 9.253717 -10.754991 2.275515 -2.214242 4.820922 9.041241 -6.6781907 -0.86233974 7.809095 -12.939445 -2.311343 4.864363 -13.24145 1.8170953 23.030304 -9.357821 -9.560683 0.36795264 -13.712773 12.326794 -39.227116 -2.33057 -14.477 -1.0385703 -9.930856 10.7958975 3.2369337 10.398047 -10.990074 -8.630083 -2.077921 1.7492125 31.223896 -0.45711443 -12.039789 -1.5423893 0.39328966 -9.210743 3.2404253 -6.6051483 11.061279 4.0188456 6.260862 -9.337794 -6.8277297 12.4501915 15.461719 1.7089247 -1.0188134 3.7259846 5.212499 3.1626627 9.221105 -25.704891 -16.590498 -7.668456 0.38627976 -12.707249 -1.5160353 -7.642753 14.553507 -5.044395 2.482782 -10.808001 15.352107 -6.717756 -9.4846735 -3.199334 8.501551 0.40510723 14.348106 28.886345 -6.9131618 -18.313066 14.632342 -3.9968352 -4.943632 -9.731634 -10.050366 -4.69065 20.25509 0.3359115 3.581581 -9.167034 15.039084 7.9143896 17.937355 -0.11398265 21.540184 -4.2837195 10.224288 -20.896132 6.583536 -0.5274518 9.99489 14.713459	1,2-dioctadecanoyl-sn-glycero-3-cytidine 5'-diphosphate is a CDP-diacylglycerol in which both of the phosphatidyl acyl groups are specified as octadecanoyl (stearoyl). It has a role as a Mycoplasma genitalium metabolite. It derives from an octadecanoic acid.
25010734	0.026095182 8.842347 -0.21868226 -6.290841 -2.3241045 -15.024648 -7.790569 7.822734 -10.277326 10.76838 10.139885 -8.32631 0.66991556 2.5493422 4.6202993 -5.925663 4.6576595 0.0414728 -13.117086 6.6469545 -12.513792 -4.90768 -1.4629916 -15.564981 -1.0091683 3.2019339 0.12259553 14.254826 -3.4193811 -14.129295 -6.2438083 -6.760313 2.5659997 9.064902 2.1990414 7.892027 4.8896074 10.954595 -1.1608124 9.836326 -9.121367 1.9842705 4.5112786 -6.340181 -6.1359744 -0.25992408 11.166878 -7.3799353 -5.9032316 3.826046 15.110702 -0.47375858 9.524686 6.0342145 1.715409 -0.37538296 -0.35620207 -9.79526 -9.406784 -1.0927285 1.8876187 -4.143644 1.3161623 6.152177 -2.1847763 4.5900717 -0.021231934 -3.1098788 0.23833826 1.0873609 0.81866115 6.254836 -9.872311 2.972959 -7.1443324 -2.924448 -6.137228 4.641821 6.9067416 8.72411 1.5524446 -7.8464556 -0.22344619 -0.16948013 -0.7196658 -4.42966 3.1691904 4.161833 8.257444 2.783901 -3.119142 -5.2562118 -1.5649297 4.378004 -1.5815688 3.1544328 0.6909779 -2.5219142 -7.025593 -0.9795534 -1.6432017 -4.3487344 -5.9049087 -4.670793 -2.3234677 2.142432 -0.5845378 -7.152394 2.5301328 7.3108726 -5.347535 -6.4260716 -13.147843 -5.847099 9.750306 -3.37477 7.8854504 4.9534807 -0.2404302 8.424959 6.9721065 -4.158466 -7.840507 -3.8415453 9.221645 -12.598755 9.848287 12.493257 1.7609594 5.0277014 13.061625 -2.0649917 -15.522591 6.9877377 7.7579556 7.3886094 -2.4383273 -7.245218 8.160964 3.301447 -7.2952266 0.644385 0.014921159 8.636698 17.001749 -14.759066 -0.14618644 6.032529 -6.8613157 5.9896693 12.229635 -9.886408 -18.483196 2.9420059 -1.8914908 0.24054015 7.4903994 0.08048111 7.7297535 -9.371328 -8.312368 0.042997736 -8.474717 -7.1298122 5.860629 -8.728167 19.79561 11.928786 -10.335397 -0.30645624 2.1657698 0.49132416 9.7574 4.583334 7.4312334 -9.010272 11.995065 5.5475492 -12.197023 -6.3699374 16.85064 -0.6025195 -11.432378 -0.26485857 5.959885 0.21216208 -14.627869 8.564446 -3.629165 3.3838272 16.2717 1.6566893 -0.39650464 -1.38441 -9.592732 -1.3002763 9.326637 1.67226 -2.0062344 -0.80238175 -5.2100925 -14.571377 4.135617 8.804991 0.16850899 -1.6235708 5.174831 -0.2517019 9.14231 7.4334483 -3.5289817 10.057765 5.6241126 -0.33992004 11.730123 1.7487316 -10.539204 2.1185386 2.780668 -2.2898653 4.9031425 -9.715685 -13.303301 -1.8769569 -16.72889 -0.6193257 8.426363 0.97708416 -0.0022925436 -3.4071927 5.537278 14.88487 -1.8577696 -3.602682 -1.5302815 3.1541336 -0.25203907 -2.6245332 -0.95919055 -1.3356329 3.9688773 -2.9779391 -4.7031255 -0.111408055 -1.4629166 -5.606617 6.783979 3.589646 -10.871276 4.4423523 9.461539 11.254842 6.327019 1.3650894 -8.912666 -0.24668173 7.438589 -6.889063 0.7196541 -10.109309 1.698684 -3.4378376 -5.55356 0.75112677 -5.7516274 -0.15310247 -1.9788994 -0.3064581 6.2423167 5.454192 0.5161272 -1.7526206 10.139216 15.99973 18.451118 -6.368188 2.1737273 4.6014037 -4.362375 -2.8429425 -13.677818 -10.339964 -10.392354 4.0114703 6.188046 -4.377063 10.164853 -4.8460407 7.047882 0.005370751 13.57172 4.3640075 11.343666 -7.865447 2.2768075 -12.12165 1.1746018 6.153233 11.820251 8.294791	Tamoxifen citrate is a citrate salt. It has a role as an angiogenesis inhibitor and an anticoronaviral agent. It contains a tamoxifen.
20245	3.1163328 3.4502683 1.4291644 -9.440905 3.426818 -5.336939 -2.4748313 8.58027 -7.62165 3.9505925 5.8222995 -11.87573 1.3956448 -5.381982 -3.0459034 -5.781206 -3.10768 7.9813137 -10.884462 -1.9399514 -6.8791704 -4.3344965 0.83298934 -18.736792 -2.2100236 11.656607 0.299904 10.357048 -8.125028 -6.3006153 1.3155122 -6.2461033 0.05671232 7.9013853 7.5385633 8.020629 -8.157932 20.213955 -3.185188 10.802352 -3.82725 -12.886417 -0.455274 -2.1899118 -13.730761 -0.7353514 -4.4100275 4.41468 -0.70147854 8.693477 8.791663 5.388916 7.5713124 8.368957 5.9094114 -10.519796 2.1614356 -2.5329053 2.0920424 -3.8880734 -2.8623514 -15.178368 0.9449016 17.119576 9.321327 0.35331804 -2.389589 -1.6165102 3.9843636 -3.027739 -0.57130206 -3.8695004 -5.0110626 8.76142 -2.3640792 -0.14434287 0.2324579 7.2379265 1.2847267 1.0964692 -9.284234 -3.1409428 0.8176628 9.609223 2.9638493 -0.34664404 4.189412 4.10417 15.458791 -8.091452 3.7907357 10.447999 8.115111 -1.7903583 1.7065603 -2.3353205 1.5356418 -0.87875026 7.4678154 11.489098 7.147825 6.80356 -6.6903763 -0.46513546 -12.596944 8.369119 2.841031 2.9522429 5.5298843 12.390147 -5.7034426 10.101285 -10.275687 -2.3400166 1.4560616 -1.9440256 -0.6881733 5.213469 7.836644 13.493173 15.363713 6.09205 -10.590742 -1.0597407 4.45719 -18.749157 8.054086 13.23786 2.5753415 7.212783 15.591361 -10.735247 -4.4656925 4.82135 8.34563 -3.657436 7.5562034 4.6097703 17.990303 -2.1726308 -9.974955 2.4012294 0.77591586 6.6819224 14.765449 -20.228455 -8.355419 14.928302 -10.7814 2.2604175 4.926255 -0.8211132 -8.26124 4.08774 -8.391437 5.7200847 8.350965 14.261647 19.60506 0.19195873 -12.946635 2.911621 -8.187663 -9.989791 10.335352 2.2507663 7.5790153 13.471568 -5.5359564 10.130339 5.5764503 11.082806 -2.0769806 1.1779828 -3.4471486 -1.0474923 18.316769 6.200703 -17.973566 -18.065748 2.0773559 1.5488005 -6.245784 1.9539217 10.461523 7.0023065 -3.3622818 0.557069 7.5272207 13.190927 3.632823 16.770216 -5.0276628 -0.7463387 -1.7799602 2.2069392 0.583102 10.247765 8.232157 1.9891713 -10.751025 -1.3907492 4.443405 4.9418473 1.6903304 -12.438632 1.6027632 0.6213351 -0.25279447 0.55675167 -6.0915666 -0.87442756 8.05086 -13.624878 1.6171578 -2.6747615 -11.302488 -2.6052 12.050604 -5.4084454 -5.150764 8.088064 -7.612315 6.509213 -25.074938 3.1660047 -6.6172767 0.40465122 -9.713854 11.10955 -1.0392526 2.2440376 -8.645108 -5.7300444 -0.021145295 1.1618792 15.430496 1.4238816 -5.397131 2.8422368 -1.7708002 -5.474291 4.363049 -2.7291431 4.013732 4.6568704 4.792311 -4.0460873 -5.9898515 9.862412 8.207168 -2.472084 -2.70264 3.1048028 1.5028522 -3.9915698 8.003974 -10.784117 -10.300096 -6.855938 1.4849305 -8.2024355 -0.6759552 -6.015145 7.0667543 -0.6889217 0.79111725 -11.223411 10.191249 -4.1285295 -8.4794 -5.55424 2.5984929 4.0613074 -0.7833736 14.906301 -6.8502407 -6.23258 9.595097 -6.9424896 -7.9384537 -2.3112419 -3.6849287 -4.831879 11.085847 5.3461623 2.4682672 -0.02210535 8.719234 7.966872 11.718404 2.991214 7.30825 0.9176165 4.634503 -10.0146885 9.193578 -1.3845886 6.895915 7.787313	Nonacosanoic acid is a very long-chain fatty acid comprising of 29 carbon atoms. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a prostaglandin A1.
70680310	8.376746 19.80388 6.6140575 -11.84039 6.6150904 -26.668638 -4.224002 19.097555 3.3444884 14.271819 18.211906 -18.935122 -1.8184289 5.2287498 4.002789 -12.833136 3.459729 0.750559 -33.994442 11.238203 -24.722912 -20.91803 -19.263638 -23.194532 -17.590132 11.530282 5.115234 21.985855 -11.188774 -17.883957 -0.86633086 -5.900353 1.3842019 18.32237 21.780567 11.470253 0.78232515 25.732826 -2.5408735 10.056331 -14.800025 -5.170364 -3.9311216 -9.299 -23.254341 0.6897965 7.174171 0.99594694 -4.3829665 11.194929 25.993954 0.36111856 16.291382 13.417352 20.865541 -8.99982 4.447432 -3.4187171 -8.677485 -13.291769 4.1014066 -17.789492 9.9690895 19.005564 -0.8408836 -0.18761915 8.341807 2.351858 6.7482014 0.57244724 0.56533676 8.272402 -22.58438 9.623378 -3.7190084 1.4163115 -20.221178 9.642763 7.215081 7.991367 -12.106613 -12.057563 -2.3122132 10.884014 4.59824 -3.5941565 13.893869 10.404478 21.927402 -11.282689 -4.0355716 2.9947045 8.900073 2.9740045 -8.123804 0.8873311 15.44664 -1.7145019 6.7193646 7.649104 12.187898 10.391728 -12.9642935 -2.2327623 -7.7006903 -1.3522042 0.38224202 -2.1489387 9.641966 26.389582 -20.676535 -2.8277225 -17.181736 -2.3597164 15.705196 -0.21051757 -2.2032743 2.1778378 15.855667 18.46837 24.835155 -0.66561913 -28.12825 -0.78516847 12.372704 -30.72513 32.452568 21.796846 -1.2039181 22.582106 20.191507 -4.758073 -19.911892 20.563921 26.888603 0.29469872 9.89638 1.6947982 34.22132 14.400458 -4.569715 -5.8295784 3.184124 19.865992 31.619907 -30.868204 -6.987466 30.844322 -25.525808 3.0824528 15.877742 0.931105 -26.06257 3.188438 -7.83358 5.751648 20.151772 24.903341 29.243637 -11.044443 -18.406443 4.2184954 -22.53451 -15.783909 12.147157 -11.975644 29.062138 16.555065 -20.977137 2.2866573 7.9524336 17.034006 10.341551 -6.1750894 -0.13103569 -8.805023 29.89449 13.561454 -6.9076843 -14.743186 4.1122603 -0.053274177 -9.755033 -2.1729488 15.551082 3.4159486 -5.3760815 -1.178659 5.784362 6.090941 16.62253 19.777843 0.6210442 -4.23315 -8.790346 4.020517 3.47865 1.2494634 -0.1637201 -1.2817833 -14.194814 -11.2535305 13.037017 19.974909 3.1086118 -0.9041369 4.188282 -2.1078217 13.563074 13.787005 0.640051 0.97401047 1.6381034 -1.6014411 -0.9539747 10.131197 -8.649721 5.936891 17.309656 -1.5873275 -4.1703315 -4.3972325 -12.362092 9.201964 -26.356947 -8.871601 -5.9147277 1.1249418 -3.995622 2.5016277 -1.0074568 14.568274 -10.283354 -9.780036 3.3214357 1.6160169 23.974857 -4.906143 -3.961832 -3.7303216 6.5574155 -0.5693811 0.14264807 -8.348148 14.743111 0.29394823 4.169397 -7.0301104 -5.99788 1.9614186 17.67144 7.338557 4.7603693 0.9935292 -2.935867 6.4640064 8.182866 -22.008469 -7.84711 -6.144499 0.19662568 -11.934302 -2.6302779 -4.79214 10.106202 -3.0243864 5.6801767 0.59427285 13.2224455 -8.601271 -3.0455608 3.6875443 15.515572 2.0195587 23.08052 9.745616 -2.106448 -14.710177 2.9631283 0.7338166 -1.8114544 -6.791351 -10.576906 -1.0059336 17.944693 -6.532359 0.18230571 -7.714765 11.358096 -2.5603867 22.434353 2.530166 17.247553 -7.611313 4.91509 -21.737123 0.065988354 8.672133 8.102556 11.191537	3-oxoisoheptadecanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisoheptadecanoyl-CoA. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoisoheptadecanoyl-CoA.
121225536	2.1344523 9.956441 -0.22121394 -6.351783 0.48549986 -6.4996347 -7.7706623 3.5328445 -10.418474 7.857831 13.474472 -9.891053 5.905986 3.052266 3.2890515 -3.6698167 5.959098 8.075557 -14.809306 2.943611 -3.2077487 -4.5129213 1.1633453 -14.650168 -3.9398222 7.902265 2.983231 14.459371 -7.3324647 -8.712126 -0.86144304 -7.9565463 -1.3481165 8.071411 11.950431 9.425714 -1.2069463 11.72843 -1.4333386 6.9181 1.050586 -9.529748 -0.97112113 -4.623548 -9.563887 1.0867758 1.9037683 2.0294516 -2.399985 6.611609 10.402534 6.0208707 9.324357 7.9595747 1.5279007 -6.4325695 -2.2192147 -1.1548715 -0.066964485 -4.7331815 -1.0771968 -8.546717 -1.0200227 12.541093 3.4201612 -0.65792775 2.3285086 1.985549 3.4935906 -8.135708 4.196029 -0.43370625 -5.407704 1.9564551 -0.8193122 0.06175287 -5.933144 12.213085 9.14669 6.4182806 -2.731416 -2.923112 2.5245333 12.8107195 2.378966 -1.4821633 -0.6728107 -1.1739582 15.351564 -11.055318 1.7546558 2.1937854 8.100717 -1.2508261 -2.5426393 -0.11849335 0.26777658 0.91717595 -0.74149626 4.476779 2.7781563 -0.46193448 -9.752232 -1.4492961 -3.6953282 6.0224924 -0.03936609 -2.3715942 5.371296 10.676398 -7.5774274 -0.83922136 -13.684307 -5.4331017 3.0667973 0.29623392 -4.87766 6.4564056 6.2709775 13.31712 15.540019 -0.16336468 -1.5245694 -1.2005535 13.950313 -22.74296 13.0433035 15.23841 -3.7023935 13.962774 13.414898 -9.49514 -7.957828 3.5215218 12.970438 -2.3777282 3.2657495 -1.0563941 13.7944765 8.139053 -4.416494 -1.4072115 2.6002946 7.718743 13.540686 -17.430342 -5.190399 11.607746 -11.401757 0.27259216 3.36431 -3.0247014 -16.369041 3.2093303 -4.7302084 1.5152891 5.4742417 9.037552 15.102053 -8.386242 -12.63114 5.256653 -5.8706465 -6.6682215 13.372651 -0.6276734 7.2754717 13.058383 -7.3656683 2.6235638 -1.1336267 7.4368525 2.8107355 2.225773 0.8023791 0.061283857 13.143056 5.390358 -10.478071 -4.813769 3.2034647 1.6426101 -7.693226 -1.6325784 10.683122 1.209902 -6.4523 0.7731856 4.7990994 8.011204 5.3465137 12.395604 0.20387325 -1.8785077 -1.595269 5.317087 8.175275 4.3496323 5.618248 2.100613 -1.1853491 -4.681709 4.3432503 3.1580095 2.4681637 -5.7202935 0.835348 -5.5476556 4.9149294 -0.58461094 -3.9706826 6.4186754 9.557287 -10.857011 7.23764 -3.2903533 -1.6178213 -6.266572 4.976866 -6.260377 -0.95157087 5.3517013 -9.5687895 2.3398201 -21.449694 3.58202 -4.907941 -3.0347216 -4.8555627 2.8183174 5.6072726 6.18154 -1.1489398 -7.8630443 0.9145775 1.0517166 10.866392 -1.8942565 -5.811494 -6.1976337 -0.8636789 -4.373518 -0.19228323 -1.2088283 -0.36175245 2.388942 1.3311514 0.06376067 -5.206568 14.031829 12.849201 4.9787683 -1.3824573 2.6079197 0.9868188 -5.132239 13.141978 -6.904962 -9.138162 -9.868464 4.5171022 -8.728698 -8.385447 -2.4513268 -1.1888565 1.0577452 6.1364627 -3.3058658 10.743958 -0.98874384 -4.2893434 -3.5066009 0.19325608 7.822015 2.2106261 9.242136 0.3989874 3.5973418 7.967494 -6.642875 -11.947068 1.7745347 -6.0505543 4.583855 12.093245 5.4598217 2.3524916 -4.046435 11.233253 6.9533873 6.1528897 1.5453926 9.62478 -0.7253261 6.226395 -4.4030156 7.1574035 -0.60859627 1.5122128 4.5479403	N-arachidonoyl-2-oxoserotonin is a fatty amide obtained by formal condensation of the carboxy group of arachidonic acid with the amino group of 2-oxoserotonin. It has a role as a human metabolite. It is a fatty amide, a member of hydroxyindoles, a member of phenols and a member of oxindoles. It derives from a serotonin and an arachidonic acid.
52922000	3.407873 9.872506 0.46229744 -5.951537 -4.121491 -6.639467 -7.2784696 0.11176246 -11.525116 7.9678316 14.823651 -6.638918 5.334761 3.7271893 3.019805 -2.9305556 6.7889237 6.1229215 -13.66505 4.077622 0.00046513975 -1.306196 0.58479095 -8.990279 -6.806236 5.177049 2.8532746 13.336161 -5.1280193 -6.223363 0.09324658 -6.250474 -4.846408 4.8394823 16.269804 9.295764 0.8809693 8.3821945 -0.57724494 5.82125 3.179579 -9.848716 -2.765989 -1.4812511 -9.279259 3.636884 0.4913401 1.7403656 -4.0177617 4.5206966 9.720321 6.962339 8.107973 6.9250717 2.244862 -5.318101 -2.1031344 2.2538054 1.1908121 -5.61045 0.93101686 -10.948662 -0.9448414 13.542644 1.5596985 1.2896245 3.6801598 0.7842002 4.881729 -13.05069 6.2333355 -0.8526523 -4.622532 0.47057384 -1.2233117 4.327242 -4.551919 9.910393 5.626084 4.072387 -3.8247733 1.1469946 3.8722138 13.084057 2.7174604 -2.2101278 -3.46449 -1.2514162 11.314975 -9.963381 1.5074562 1.4935257 9.199975 -3.2756348 -2.8003125 -0.121445596 -1.9034618 1.3465319 -0.31985185 3.5193884 4.6529374 -0.2339266 -6.096234 -2.3949487 -7.652222 6.038094 -2.8075335 2.0724902 5.0907006 7.0349607 -5.363742 -0.54331106 -13.045014 -6.408947 -1.8908591 2.7734714 -10.38232 9.817994 6.723322 10.366558 14.9802685 0.3407393 5.867114 1.9471936 11.186988 -20.47629 10.594537 15.4089985 -7.9455967 11.222299 10.298406 -8.389335 -4.9606786 1.1861236 8.89255 -5.881025 3.0473669 -0.66309124 12.473152 4.980634 -2.0581083 -0.020882607 4.2263203 5.186828 8.91218 -17.083704 -4.601553 10.268057 -8.046998 -1.9215691 -1.9064524 -3.6684139 -12.326901 3.0038702 -1.7588146 1.0920192 -1.6301144 9.174652 14.805927 -4.3959403 -11.123173 7.5918093 0.58879626 -5.157038 9.948569 1.781061 2.4947925 10.799263 -2.66042 5.347069 -1.723989 7.8248487 -0.3465545 3.9619396 -0.25992918 3.3169093 12.607405 2.890844 -6.8793564 -4.2036443 0.1608223 2.5573268 -5.9672437 0.06595702 8.50096 2.396119 -5.0379705 -2.573048 4.867712 7.611692 3.111767 10.900452 2.279411 -3.3832245 4.2169647 7.3552985 8.656205 4.055748 7.05805 2.7833395 1.4106483 3.666946 2.1649587 -1.1128657 4.755058 -5.0534697 1.1680733 -7.0021853 4.484469 -4.1060476 -2.6788154 3.631499 8.079025 -10.165225 5.3435516 -4.5127816 3.1684582 -8.833467 6.1967587 -4.946039 -4.510852 11.105106 -6.5821714 3.7852871 -17.09432 6.513334 -9.820668 -1.4193094 -5.270642 6.454864 7.114201 2.1810853 -0.25027972 -5.9709516 4.3346877 -0.8794879 10.280916 -3.7181416 -10.382488 -8.817034 -3.8416212 -0.9565262 1.6235843 -2.4570374 -0.25610206 5.3905544 -4.5949206 0.7509207 -5.1738644 13.9334545 10.974085 2.6474211 -1.6114181 2.8486407 5.4096527 -7.0300493 11.789648 -1.4182225 -10.289241 -5.8658094 6.0113163 -4.9162173 -5.119124 -4.077854 1.2076705 3.308437 10.214828 -4.237712 9.231562 -3.1838396 -5.529229 -1.5121919 -1.2693651 2.911961 -2.2331216 14.7130785 0.024447367 3.7283473 7.9953203 -5.7871847 -8.811032 9.155944 -3.5374768 4.1127353 8.021278 9.44228 0.33578643 -5.4468265 7.996941 8.513062 4.383999 1.0014534 5.995149 -2.5349424 3.8449125 -0.79155505 1.6509023 1.0303189 0.5664283 0.8468928	21-HDoHE is a (omega-1)-hydroxy fatty acid that is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid substituted at position 21 by a hydroxy group. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a hydroxydocosahexaenoic acid and an (omega-1)-hydroxy fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 21-HDoHE(1-).
56600066	3.948458 6.018318 -1.3674309 -3.6207306 -7.8266535 -7.0383086 -5.01105 -1.1546456 6.2995944 9.615678 8.917183 -10.52425 -4.1859975 17.251673 4.8142176 0.91861683 14.556551 -4.5313377 -16.950094 5.7667737 -6.1905727 -18.689445 -9.383939 0.6493566 -10.055257 3.244941 -0.4684433 18.03923 -1.4143002 -9.54351 1.9684037 -0.6233398 -2.1410112 8.521314 14.4652 1.3180144 -3.2402463 6.1317644 -9.440563 -0.21011809 -7.532393 3.8200023 14.951478 -6.421304 -4.7679424 -2.4328241 2.1184287 0.36795545 -1.1303091 6.9725723 8.125711 -9.144845 7.1403913 1.0151005 2.9377263 10.348596 -1.9034535 9.046894 -2.9779391 -2.5582378 9.484617 -9.466258 -3.4660845 16.818266 -5.6607733 -6.8941746 5.5605125 8.881979 -0.20637548 -5.355327 -7.3312025 2.4886155 -13.064234 -2.0557814 5.652338 -5.5859065 -2.288216 13.958904 5.761446 8.668453 -1.940268 -2.1839375 -1.0456529 9.037779 1.862124 -5.9760337 5.3735905 -5.544322 14.672923 -5.048439 3.2857208 -2.4365695 -2.9619796 0.32757115 -2.1676002 8.789521 2.322498 7.475886 -8.691734 -5.180759 1.5600215 -11.841142 -9.395403 1.534988 9.36958 6.7497983 -6.42169 -9.512838 -4.5618224 9.717992 -10.913114 3.3592796 2.3216517 -3.6548579 11.597801 -6.110034 -0.31651148 -2.711298 7.6865997 11.439065 5.3807845 3.2466588 -8.122686 -1.8810425 10.858005 -15.767067 12.416687 3.772339 -5.6135707 9.877555 3.5028336 1.602917 -12.90264 2.540078 14.762085 6.6255774 5.416425 3.0293446 13.239514 12.283463 -8.658902 0.36167595 -1.0760437 3.5124998 6.251119 -9.474898 -10.858533 6.2041197 -6.679745 -1.5880537 -2.7246082 -3.8556094 -14.884198 3.6102486 4.409619 -2.080689 8.678723 6.998671 9.468374 -6.3360143 -5.3364186 2.9777026 -7.280069 -4.6467133 -11.6875105 0.81462806 14.97879 4.4973097 -10.639235 -6.311079 3.882513 9.850354 1.2497002 0.45602036 -3.8548784 -4.927657 1.9226327 10.616188 -3.2616167 2.8605976 -5.3162403 4.311113 -10.391464 -1.850364 6.107333 -1.7068424 -8.38078 5.083238 2.5072324 1.8869259 9.370068 7.482061 3.9849215 -6.969525 6.114397 2.1458488 9.833537 -0.7152291 1.7645493 4.105371 3.2839046 -0.08942699 6.7457814 12.79054 3.9586933 4.9987164 8.670877 -4.021758 5.556424 7.1563635 2.8310072 0.7096156 -9.481193 -7.792331 1.937175 2.4109757 0.5870682 0.31203964 1.3354765 0.64550215 4.098642 -9.132614 -5.262229 1.4701159 -2.5404584 -12.2669 -2.8316247 3.13128 3.9439588 4.006456 3.1381598 3.6339848 4.3582687 -5.2981615 1.9985571 2.140629 5.9095926 -1.3131154 -3.519837 -12.980283 -7.4424834 2.005388 -6.5617385 4.4668736 -4.0492992 -3.0740776 -1.834234 5.881668 -3.4084532 -8.525613 3.179891 2.8281636 -5.7632713 0.79389495 1.3553901 8.715198 5.0012155 -4.417823 2.1738312 1.6892756 -9.06356 -0.5814312 -7.7544785 3.3446944 -3.117134 -5.12764 5.503148 -0.50421464 4.524472 -4.219215 3.9086404 -2.0858576 -4.4364986 12.272521 10.0173855 0.86337924 1.1368136 5.022102 -1.3110602 -6.33634 -12.042868 -3.9937124 -1.2259345 3.0406907 2.996398 -9.039983 -13.205871 1.6350763 11.976523 5.003831 5.6642094 -2.7232907 20.090096 3.629331 -7.0581837 -17.52971 2.546734 -3.1319304 4.1359224 8.258231	2-hydroxyrubiarbonone E is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone, an enone, an enol and a tetrol.
161379	-3.3596656 2.6371448 -3.6137311 -0.97481817 2.0128841 -5.724986 -7.02591 3.9331214 -3.7847724 3.1826367 4.9584684 -6.5833263 0.10608718 9.977623 6.6925406 -2.0381444 4.911953 0.7315497 -11.400591 4.085138 -3.8036187 -3.9515972 -1.9356873 -6.249068 1.4324187 0.77608824 -2.782784 8.42049 -0.3647895 -5.2078347 1.3045325 -1.9500518 2.9099548 3.9161768 2.1708071 3.0833862 0.20937264 5.5606546 -0.25972122 -2.3484902 -3.1205268 1.2489603 2.4445064 -5.1088905 0.43521664 -2.4865522 8.14179 -5.6735554 0.36110654 3.230621 5.0726137 -3.010389 5.389586 3.7569604 -1.788268 -0.27240235 -4.8003116 -5.0513163 -5.1631503 -1.4020761 -2.3991117 0.18129098 -1.3498862 4.8484917 -1.9173012 1.3930366 -0.47961533 -0.3416817 -1.2772725 1.7298938 -0.918861 0.021055982 -1.0399444 1.32745 -1.216015 -1.3897115 -3.6548371 8.812771 8.724101 6.097593 0.96247196 -1.9579958 1.3379093 -0.111739345 -0.35058102 -0.4082144 3.141409 -3.6048484 8.2752 -2.1418395 -1.3182929 -3.9832578 -1.6420977 -1.4939189 -1.0209687 1.1568226 -1.514339 1.0669856 -3.0490122 -0.16872565 -2.6644156 -6.195878 -5.300102 -2.5691276 3.9358695 3.2323775 1.8937815 -5.884263 2.9516776 -0.11696836 -4.0417247 -2.038702 -6.1374598 -3.2690148 8.30362 -4.4325457 1.8184366 2.0140185 1.6794586 7.5961757 3.0221357 0.5334593 -3.9752603 1.1132576 8.628613 -10.180773 4.988135 7.4001203 -0.63948715 3.1642158 6.033374 0.9923345 -9.2466955 2.1816657 8.805032 4.979118 -1.7079612 -5.5643816 1.2992717 5.6766973 -4.288103 -0.07937131 -0.35126534 4.160666 6.270918 -4.8480487 0.94559133 -0.5202498 -8.937325 1.0079596 7.424132 -5.4473324 -12.995656 3.2375784 -2.5925 -1.0106573 3.7962794 -1.5619445 1.5610762 -8.276675 -2.58612 -0.10467671 -4.039431 -4.0488496 5.932783 -2.0486174 8.804514 6.117559 -2.0248394 -2.651776 -0.07317924 1.2705255 6.0769253 0.43773514 2.1170826 -3.9493546 4.0002713 1.3426614 -8.078168 0.37011307 6.988039 -0.583231 -7.479743 -2.2886708 4.528105 -0.7336559 -6.424198 3.5658689 -2.1341856 1.192944 7.8769555 -2.7862308 -1.1537819 0.3358518 -3.8284335 -2.999829 3.5192366 -0.55064255 -1.7620869 0.35033393 3.5576162 -8.61698 1.8400023 1.1042638 1.309088 0.46175957 0.41544986 -1.5613756 4.360212 2.1245933 -1.5429208 6.562428 3.1743436 -1.4795046 5.7228923 3.1463065 -1.7520489 3.4010153 -2.934363 -2.372389 2.4212024 -8.512909 -6.249794 -3.9719744 -5.844291 -1.9664288 5.9822836 -2.0841198 2.1594849 -4.044061 4.1068993 6.872124 2.8240283 -1.2619755 -1.5765967 2.053329 -3.6621964 0.9044832 0.7729095 -1.1550728 0.23761857 -6.451961 -4.433342 0.31809184 -1.0342114 -1.8085105 4.691375 1.1507255 -6.3014383 1.9171194 3.8783255 4.7022076 5.6299324 1.2677163 -4.7641516 -0.8998585 4.8337474 -5.921851 0.30484664 -8.50151 0.14287287 -3.3120184 -4.9868526 4.294236 -6.7712684 0.6560902 -2.477276 0.47225213 2.345395 7.212329 1.6300268 -3.9310884 2.0845234 9.311896 11.476686 -5.284086 1.4408759 5.72556 -0.4220631 -3.4007945 -11.123005 -7.7978826 -6.417151 7.9225554 3.347567 -4.223987 5.733462 -2.128621 6.517172 0.6029639 1.6562576 1.861357 7.1704636 -2.4067757 2.666508 -6.059031 1.9667722 0.68914866 2.631549 4.596147	Stephanthrine is an organic heterotetracyclic compound that is 2-(2H-phenanthro[3,4-d][1,3]dioxole in which the hydrogen at position 5 has been replaced by a 2-(dimethylamino)ethyl group. It is a cyclic acetal, an organic heterotetracyclic compound and a tertiary amino compound.
4507	3.54025 10.309 -2.5450017 -4.0523252 -2.0816758 -6.5189953 -8.013752 1.5723975 -0.4608833 1.5090797 8.335325 -6.559485 3.862975 7.1211343 0.5743969 -1.8586771 3.3379366 1.313303 -9.575125 5.46142 -2.741052 -3.269975 0.7907473 -6.124412 -4.1122904 -3.5815287 -1.320752 7.0760007 -4.619797 -6.0768766 -1.2721984 -2.9732292 1.2265381 6.4325857 1.8057839 5.4916043 -0.7398726 6.409935 1.4554825 2.5498908 -2.1714942 3.4554658 0.18461114 -6.910837 -0.93260527 -3.5448964 4.2363825 -1.8264223 -0.59332836 2.4144886 9.112121 -3.2192767 2.090434 6.1430655 2.0498166 -3.0999048 -0.27971515 -5.6247425 -5.5651584 0.61870706 -0.56047964 -1.4739599 -2.0397253 4.7348623 0.2892197 2.4737158 2.3339636 4.594751 2.4569743 1.431818 0.56347513 1.8412533 -3.4883914 0.1504134 -1.9413626 -4.3444533 -8.347059 8.349727 9.983335 8.367903 0.2278392 -6.90441 -0.81715316 4.1730804 0.7670545 -3.5458517 -0.8642827 0.58941907 9.541031 -2.3380604 -3.538175 -0.22773084 0.52448446 4.090355 -1.7946215 3.8329191 5.0226674 -1.2301265 -0.99088496 -0.25607303 -1.5654052 -5.6543913 -5.6306243 -2.5605447 -0.2194317 0.113659136 2.627094 -11.593253 1.4950359 4.4110208 -3.80332 -3.3208773 -6.1378517 -0.43726212 4.7192683 -0.9632698 -0.21522753 -0.44658703 0.57886994 3.4885552 4.765311 -2.321673 -6.827095 -6.59061 8.778986 -9.818492 10.228569 3.450649 3.421722 4.994016 4.23394 -4.3253016 -9.103621 6.0145845 5.2426147 4.5265894 0.58837175 -2.6754644 6.610081 8.577062 -1.203963 -1.5775201 -5.707296 0.9325818 10.8494005 -7.269927 -2.4263544 8.166688 -4.347368 2.7487593 4.666198 -0.34280908 -11.965153 0.249302 0.49974453 0.254618 5.6475 4.1750226 3.6057663 -5.6564236 -6.4290175 0.42757323 -7.254959 -1.9355017 4.013064 -3.7438138 11.00845 8.39238 -9.911243 -3.0876236 2.915493 4.378985 5.4994783 -0.5724599 3.143807 -3.5102305 9.402306 7.0469356 -2.9331796 1.0369682 4.170893 -0.2409046 -6.735928 -3.0902247 1.6296979 -1.9645596 -9.721695 6.0236893 0.25453234 1.4117838 6.2628794 4.325954 0.3305964 -3.8046002 -6.639074 -3.5522656 5.639377 -1.5452328 -0.8853317 0.39600205 -5.0781226 -6.6510935 2.0153587 6.5684466 0.13190056 1.8882343 3.1393387 -0.89240175 5.9895954 7.530124 -3.1031768 5.012406 1.948541 0.11354272 3.9513092 0.045733683 -2.439808 0.9044267 2.5351582 -0.2443005 2.6504343 -5.987358 -6.636008 -1.2417792 -9.513664 -2.1853173 9.425685 -4.4856796 1.5579132 -5.9194183 4.946061 11.543983 1.2417951 -4.8352647 -0.18458474 2.9495635 -0.29546088 1.2837802 1.2916408 0.49325973 3.0922616 -3.0827124 -2.9593074 1.6099873 -1.9551265 -5.4233766 6.6706867 2.357883 -4.0454707 2.7044 2.2622564 5.759037 3.4601371 -6.301689 -3.812513 0.07542172 3.0161192 -5.546616 1.7036753 -7.4653325 1.5776994 -2.9138665 -4.737726 0.5405339 -5.2378235 -0.7416661 -2.9082298 0.97287333 1.5751061 3.322085 2.2140918 -2.0849454 6.4111576 8.879663 8.160848 -5.560337 4.845484 2.1414812 2.4174843 -1.1707441 -10.013129 -7.0837846 -6.642275 5.9347944 5.7939873 -2.2377806 4.6079855 -2.6226246 3.009926 -2.4184902 4.741896 3.494527 8.475554 -4.567593 5.496208 -4.800981 1.5745782 -1.0982563 -1.0685441 6.9852705	Nitrendipine is a dihydropyridine that is 1,4-dihydropyridine substituted by methyl groups at positions 2 and 6, a 3-nitrophenyl group at position 4, a ethoxycarbonyl group at position 3 and a methoxycarbonyl group at position 5. It is a calcium-channel blocker used in the treatment of hypertension. It has a role as a calcium channel blocker, an antihypertensive agent and a vasodilator agent. It is a C-nitro compound, a dihydropyridine, an ethyl ester, a diester, a member of dicarboxylic acids and O-substituted derivatives and a methyl ester.
25200888	-0.65200746 0.5602688 0.32392284 -1.5155301 -1.5977218 -5.499786 -0.7683369 1.1060976 0.5788284 1.172632 3.9540522 -2.8190203 -0.89710784 1.112332 0.62989867 -2.9125063 -2.5555477 -1.0650573 -4.54553 2.312058 -5.330067 -2.6084433 -1.5242832 -2.6457124 -1.5995821 -0.8089927 0.6523922 2.7196867 -2.7304714 -1.608764 -1.7879307 -3.1074326 -1.1563118 3.1156888 2.183899 1.7467347 -1.2114959 1.9814773 -1.0622973 1.4015257 -0.71637917 -0.09608835 0.40911606 0.93509567 -2.511177 -0.13849227 2.6600752 -0.9693749 -2.354155 2.9057682 3.7336998 0.75428 2.3756597 2.6232834 0.6225063 1.0353321 -0.48031622 0.31421247 -1.7562144 -1.0223651 0.38768828 -0.7767646 -0.09920159 0.43418714 -3.0098214 1.6040181 2.488029 0.6115625 1.7244868 -0.43363336 1.0142745 0.88530266 -1.7000542 -1.2540703 -3.050849 -1.8332968 -4.17688 1.9538627 1.612101 3.918054 -0.18983236 -2.0559182 -1.9305983 0.82414734 -0.09179518 -1.695318 -2.3158052 3.221069 2.185853 1.0958742 -0.99875987 -0.45597267 -2.6577501 1.8032874 -1.6557709 1.7831721 4.031671 -0.9672326 -1.6634766 1.0513946 -1.0060306 0.36000523 -2.4140575 0.2569838 -1.0576524 -0.9089965 -1.7320563 -2.7242303 0.06948601 0.8608672 -4.634686 -1.7337785 -0.4294316 -0.7032362 1.8690354 1.0054679 1.2741517 0.62911505 0.21798858 3.289206 3.5307739 -0.91883224 -2.6389015 -3.1745892 1.374053 -2.0959551 4.5911727 1.8107591 0.26096404 0.47057346 2.422886 -1.3896592 -1.7986747 2.102284 0.73319197 0.5365109 2.798807 -1.532393 3.2287931 0.77993083 -2.2242157 -0.3316346 -0.7138147 0.5964836 5.205165 -1.6880716 -1.007887 2.561405 0.48724955 -0.8679074 0.9429537 -1.4269346 -0.7779578 -1.77083 1.9061702 0.22778139 1.6365411 -0.34057486 1.251336 0.29633552 -2.1172397 1.0265344 -1.6361811 -0.3262244 0.11901925 -3.376417 3.1269267 0.71038115 -3.4507933 0.21577042 2.1916463 2.7890055 1.3355703 0.15688199 -0.35111934 -0.9674058 4.0731664 3.952643 -0.3396165 -3.26649 1.3581582 3.3068297 -2.1717508 0.981189 0.5657603 0.91682696 -0.95360285 1.8562887 1.3792945 1.7569078 3.1819983 4.1119823 2.026231 0.34567493 -1.7440674 -1.906106 2.6513853 1.0214856 -0.65422845 -1.0564536 -3.1373904 -2.3907688 3.150952 4.2543597 0.5559845 1.184136 0.8995429 0.8426981 1.9782689 3.065003 -2.1433687 -1.7025831 -2.3204806 0.67110264 0.9486444 0.41246822 -1.2603962 -1.0074254 -0.4035799 0.5353662 -1.306911 -0.4381135 -2.9104276 1.1873709 -2.05294 -2.0236304 0.52574265 1.4787712 -0.56972027 1.5930951 0.57474387 4.4503603 -1.0676998 0.49913895 1.3599102 -0.7547591 2.1972868 -0.66014177 -1.952882 -0.50330776 1.0677817 -0.11971203 -0.12312045 -0.9526012 0.5871225 0.2969945 2.055355 -0.08416027 -1.5362257 -0.6140131 0.7470933 1.8533548 0.60263824 0.6995691 -2.6325233 -0.0012170374 0.67193216 -1.9910146 1.4736227 0.32652894 1.4372518 -0.8909624 1.4289875 0.6427257 0.0425009 -0.6671971 0.036533415 1.8417466 1.2841631 0.6019089 0.96021885 -1.6503297 1.3991195 5.1260395 4.9812474 -0.103632875 2.5752883 -0.80188054 0.782542 -1.5530052 -2.9490607 -1.3502209 -3.0352077 2.1371017 5.0182114 -1.8594233 1.6353276 -0.7343539 2.9473424 0.7522729 6.2925124 -0.64386594 3.463676 -3.268848 -0.67434084 -2.4546802 -2.5471396 0.08703886 3.5371633 1.0436255	(S)-2-O-sulfonatolactate(2-) is an organosulfate oxoanion arising from deprotonation of the sulfo and carboxy groups of (S)-2-O-sulfolactic acid. It is a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a (S)-2-O-sulfolactic acid.
451489	6.314935 5.3634057 -2.3106766 -3.3480883 -3.9707386 -9.686527 -4.790532 0.43535852 1.9590592 9.382309 7.7788544 -8.362854 -2.9644144 10.016508 2.6583948 -1.0698307 9.199676 -3.6285367 -11.592444 8.943349 -10.511003 -8.806134 -9.120401 -3.5648868 -10.557734 2.0101523 1.7352766 17.82161 -3.65455 -6.108307 0.15177965 3.3120646 -2.3265152 9.227299 11.955659 1.3371531 -3.189208 6.7822585 -5.83949 0.669371 -6.667262 2.262913 12.07775 1.7397126 -4.4804792 -2.7368536 5.092306 -2.1084468 -3.076988 8.795592 5.6415534 -2.4543285 7.735836 0.30173057 2.6280878 7.5120125 -0.6761703 7.7609982 -2.361842 -1.5520995 7.259387 -9.260238 -1.7865287 12.440396 -6.7935514 -1.2299852 3.3345432 3.8871956 5.3922324 -4.2274675 -4.6955366 2.789726 -4.9142733 -0.4343982 3.0369518 -7.7939267 -5.03139 11.951342 5.41971 6.602102 -3.3290048 -3.201579 -1.0359054 9.116871 3.199053 -9.230013 2.95549 -2.615863 14.411684 -5.421058 4.8231077 -1.9413092 -4.73602 3.861237 -2.473224 5.3582644 0.5829744 -0.97215176 -4.2319026 -0.6137142 -0.84490407 -7.792625 -11.072242 1.03373 5.206219 5.297608 -10.998022 -9.159883 -6.141405 9.479783 -12.688451 2.92705 6.0585437 -0.8467872 6.516253 -6.305406 -0.064132035 1.8990366 5.1562486 11.216331 5.400363 4.1337957 -6.205975 -5.3313375 8.202452 -12.173024 12.777089 4.395536 -6.026344 8.255611 5.871506 0.22093621 -9.787488 4.114821 7.4259734 1.3982565 8.803403 3.4105406 10.795305 6.975995 -8.792275 1.400749 1.2939434 4.9046984 4.107819 -6.086692 -8.412543 8.454323 -5.5596285 0.9133626 -2.1956425 -3.694879 -4.3883233 0.75103515 5.519283 -1.0971876 7.3557234 5.138084 9.049216 -2.4730742 -10.20054 1.5299065 -8.891793 -3.334044 -12.083432 -4.182117 11.918059 2.121209 -6.6215096 -2.5798929 0.9000716 4.7022123 2.9196012 1.9193032 -3.7591195 -2.153959 3.8427608 12.25854 -4.150239 -0.24479485 -2.3838477 9.686886 -7.368161 1.6879746 7.300419 2.9223583 -0.05390778 -1.591545 4.826944 5.1588902 9.575552 9.884623 6.571234 -6.14811 2.232054 1.5615356 8.296193 2.3662977 2.9104388 3.3215134 1.7463231 -0.11928173 9.239328 9.714239 5.8300886 6.8704753 2.920709 1.3758061 2.4853559 9.049512 -1.2122344 -2.9570765 -7.5788593 -6.8728046 3.079306 3.2013988 0.55372286 -7.087842 -1.4092044 -0.16705781 3.1066144 -5.157455 -6.7863016 2.610028 -0.06294182 -8.505123 -5.5328937 4.2362714 -0.68438864 9.0521 -0.62753457 0.25421396 4.006919 0.33869708 2.5771239 3.8064375 7.2844815 1.7330992 -3.282989 -8.216407 -6.101227 -2.2870696 -3.2908096 2.9341092 -5.9133873 -0.5371155 0.58160186 3.403445 -4.949888 -5.990783 4.168024 1.715465 -1.6679531 3.4198549 -1.6143372 8.097518 7.143374 -6.414918 0.023711175 2.3949158 -5.45693 0.8094754 -3.412628 0.4555158 -5.153413 -5.0548015 1.6977412 -3.0003927 6.372335 -0.17337854 -3.4660654 -3.174191 -3.4108794 8.011183 11.971194 -0.6454764 -1.9287024 -5.216511 -0.6978134 -8.777503 -10.697277 -4.3303843 1.3327831 2.063106 4.0579977 -10.698362 -10.503537 -3.5487227 13.308247 4.3885994 6.241514 -4.093122 15.506398 -2.4356775 -3.9594796 -13.400343 0.18132442 -3.464945 4.89101 6.20922	Lithocholic acid sulfate is a steroid sulfate that is lithocholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It derives from a lithocholic acid. It is a conjugate acid of a lithocholate sulfate(2-).
443913	-2.7040045 7.935346 0.6669841 -4.5316634 1.1957066 -19.860983 -5.8215356 3.5252464 2.1610363 2.5386126 7.1050715 -11.68099 -1.7198867 13.575058 9.8017 -1.1972862 7.8113427 -1.7840356 -23.887932 10.337298 -6.0378075 -12.903412 -1.5071038 -11.769492 -1.6483576 1.4176767 0.09430925 11.447554 -3.002423 -5.8743668 -0.6126134 -1.9740496 6.3083897 7.4200206 6.564074 4.9527984 -1.2930071 8.025797 2.5484278 0.046224862 -8.615594 4.0746875 -0.9244797 -7.0378847 -0.2963819 -1.5072399 7.8604684 -1.358261 0.79514194 16.670002 10.796879 0.7891238 6.6171093 5.9233994 5.1108756 2.5295513 -8.243748 -0.9525485 -4.3082128 -1.2883818 -2.578722 -6.94835 -2.4825947 4.7340612 -3.5710826 -0.3234969 2.5991507 3.0028667 -1.4528387 1.1836501 6.100684 2.722361 -5.225595 4.260501 -3.3725183 -6.8669405 -15.600031 16.172659 8.5467005 8.900198 -2.0110238 -9.30085 -2.5998878 1.5711985 3.6627297 -2.6582744 2.4133983 -0.40697432 13.910638 -6.807718 -1.106425 -9.05766 -0.14662284 2.0806923 2.267065 -0.97039264 6.216502 0.32108453 -6.4609275 -0.8323466 4.633688 -8.1455145 -14.769692 -4.5122538 7.8767548 2.4678586 -1.6590149 -4.192911 4.183364 0.8355912 -7.7405186 -0.37566262 -3.1836145 -2.209725 14.633595 -8.619614 1.2190783 2.3003476 7.1155148 11.319766 8.992396 0.07940834 -11.100304 -5.524702 11.229798 -16.702528 11.285654 12.832237 -9.376029 4.8463635 3.4087465 2.6732352 -13.692539 5.6509237 21.477932 9.214975 -0.21361652 -6.5710373 12.7866745 13.003755 -6.6961308 -1.9401791 -1.2875936 7.217531 22.749353 -13.429474 -5.072614 6.957703 -11.701385 3.0967627 14.85991 -2.5232334 -19.394058 3.7173078 -4.6606655 7.9313626 15.096952 5.590787 8.964277 -11.366842 -12.142605 1.2361549 -4.7097974 -4.8266563 11.395793 -5.2595143 24.904247 8.204584 -6.2319207 -4.337658 3.6031413 7.450343 11.990001 -2.8871186 2.0462253 0.23442018 12.527666 6.0785894 -7.3892274 1.8893163 2.0594215 -2.5652127 -15.706534 -2.9000916 6.4960737 -2.0105429 -6.0614066 -0.7175126 -0.41354933 2.1193826 10.396034 2.209551 2.9047444 2.8312466 -7.9301353 1.5946598 7.107158 -0.2567463 -0.82234937 -2.667176 0.107693225 -10.57552 4.9010735 7.510483 1.0774096 -1.8653736 -2.1862822 -0.56132233 6.183772 6.9835653 -0.62961626 6.3666205 -2.2087584 -2.424375 4.259669 4.6291695 -4.073849 2.792918 3.695994 -6.568213 0.85180736 -7.546877 -8.491712 2.9679222 -9.696704 -4.197516 2.7897048 -0.5741456 2.048326 -3.6170552 5.5073643 11.338861 3.1487823 -2.6458194 -5.884154 0.29620326 3.9224725 1.6443962 -6.9482965 -5.430075 -0.15632638 -6.9100933 -5.8800383 0.5373207 5.921787 -2.6721804 3.3971677 -3.9487286 -4.878223 1.3590724 3.6258912 8.552513 -0.4961711 3.4137623 -1.6174009 2.9546015 4.5380096 -12.447028 -1.7068651 -6.241491 -3.2663202 -9.096 -3.7988155 3.5479345 -7.7382703 -1.5311241 1.8368917 1.967442 3.382679 4.051366 2.8361058 -2.0561755 1.2426356 14.097638 16.415668 4.546587 2.2779353 1.9635028 4.8466477 1.9846416 -8.443734 -9.14874 -3.3262799 5.952125 9.597218 -8.126923 4.1738477 -4.3826017 12.635257 2.4838512 4.718579 -1.8171663 15.129713 -3.2253227 4.7168236 -10.774387 3.3093667 -5.9177685 7.3898096 6.662138	Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside) is an anthocyanin cation consisting of pelargonidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It is an anthocyanin cation and a beta-D-glucoside. It derives from a pelargonidin.
40561833	3.6835427 5.333384 -1.5444716 -1.4382999 -2.2255237 -7.187029 -8.751426 -0.5003967 0.44164473 7.1290135 8.95035 -6.2930555 -0.54916763 10.84367 4.0947394 -1.3190185 6.637782 -0.026813835 -10.888618 6.9803996 -6.361591 -4.457708 -7.255232 -4.2110963 -5.1523123 1.5392259 -1.311831 13.677148 -4.508634 -4.722416 -0.3323114 0.24778329 -0.51718205 6.625395 6.7766833 -0.51453793 -1.6964389 7.1432514 -4.055903 -2.4162946 -5.721862 1.6630604 9.771896 -0.76918477 -0.55015254 -4.466927 5.748939 -4.846009 -4.942206 4.2027597 6.4472613 -3.1315928 5.2906713 1.284691 -1.1094396 6.518536 -3.78365 4.3092494 -3.1563153 -0.6656622 2.2938845 -4.1401253 -5.3615475 8.433797 -2.3724413 -1.3186442 1.5835578 1.3648838 2.4520004 -1.0370313 -1.7890024 2.0766077 -1.5217944 -0.1946137 1.3824687 -4.917667 -5.2229285 10.722161 6.933907 7.9896665 0.64948 -2.7948694 -1.2424742 7.29131 -0.5345106 -7.10461 1.8731506 -2.2430015 13.1354065 -3.8661456 3.570588 -4.665073 -6.051252 1.8923302 -2.289839 4.199525 1.5008053 -1.3888777 -5.1228127 1.556791 -0.80668676 -6.30489 -9.026067 1.6185651 5.121882 3.8955197 -5.160011 -9.807856 -3.819501 7.6001716 -9.11812 0.42411065 4.174714 -3.1272476 9.237579 -3.3612335 0.45381594 0.08978546 2.7503526 9.039163 3.7440734 1.2655404 -5.4418845 -4.0252523 9.716083 -9.703576 9.408161 4.028144 -1.7406462 6.4647646 2.523767 -1.0530288 -7.335272 0.9793122 7.074384 3.6951203 6.349312 0.07427624 4.856654 5.454741 -6.4057274 1.0616653 2.664568 2.1380627 3.8820498 -3.8832655 -6.1436243 4.459886 -3.5651653 0.8931281 0.4537228 -4.413395 -3.8297052 -0.42089006 3.5887144 0.6295373 3.346595 2.127749 3.0900755 -2.1161847 -3.4139893 1.5769686 -6.75387 -1.0291162 -5.7926154 -3.8776944 8.025227 1.5380372 -4.1505647 -3.282491 -0.2437217 2.196545 3.5125186 -2.3948622 -1.2228527 -2.5544634 2.729697 5.5383034 -3.7594795 2.231562 -0.8439594 7.5250587 -7.5425634 -1.3789892 5.656471 1.1115174 -3.279015 1.2381899 0.9238775 2.8041897 8.9418955 4.390946 3.5316355 -3.2007625 -1.0816864 -1.1979548 7.3162036 0.090694726 2.082754 1.0689337 2.9216375 -4.2541037 6.253877 5.4650865 6.322032 5.0145226 0.6779696 -0.35285318 3.061375 6.2360086 -3.085369 1.427303 -3.5282571 -3.9320695 5.3401117 2.4101121 0.30419973 -2.3401983 -1.4962965 1.2851429 4.0457625 -7.5420423 -5.653268 -1.6225384 -1.3379486 -6.3405476 0.91750973 -0.55332994 1.072399 3.4753165 -0.045218706 4.9598255 5.122106 -0.69900906 0.44392955 2.8802934 1.7043998 1.9998169 -3.1517076 -6.277854 -1.9535078 -5.5476346 -3.7936323 1.3573 -6.2295074 -1.9016972 3.9287295 2.4242082 -3.330892 -3.178044 0.7936821 4.0653806 2.7892973 2.905128 -3.351955 4.027967 4.4274664 -5.454419 1.8727793 -1.6104057 -3.8887095 0.5160343 -3.251161 -0.08189458 -6.9299603 -6.674056 -0.42174485 -0.5017618 3.2283177 1.8649598 -0.1520242 -3.850586 -3.3697023 13.249755 12.354401 -3.898714 0.49317816 2.195509 -1.1123352 -6.852256 -11.256919 -9.0892 -5.184791 4.59779 4.330407 -7.5332003 -4.802522 -2.4945784 10.418159 4.5301013 4.272801 -0.74325407 13.243548 -0.5812878 -0.6587267 -8.105586 0.53334296 -2.216934 4.5258794 6.1437407	17alpha-ethynylestradiol 3-sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of 17alpha-ethynylestradiol 3-sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is a conjugate base of a 17alpha-ethynylestradiol 3-sulfate.
56951725	3.8099327 10.343166 6.1514 -14.910641 5.8534594 -17.258247 -4.481277 11.171327 -6.1090975 7.07852 9.724879 -19.006819 -2.3927665 -4.3949313 -2.117967 -8.793956 -2.9381044 6.942328 -26.48345 2.3663158 -14.154588 -13.841854 -3.9319477 -28.171486 -8.113273 17.561699 2.3129323 15.927862 -10.609589 -12.811387 3.6726007 -10.254295 -0.28414017 15.029507 19.009974 11.732435 -13.132747 31.451588 -4.397971 14.800191 -10.063093 -18.224976 -1.8674085 -2.9424767 -20.167833 -0.74350643 -6.196395 9.91608 -1.4834578 22.422764 16.051508 6.765092 15.025736 10.49518 15.982536 -13.869656 3.2971237 1.6559323 0.54273194 -6.532766 -2.8380153 -24.698458 4.406128 26.197792 10.553514 0.628842 -0.49993414 -1.4342933 3.992347 -6.7236485 -1.2799712 -2.4063609 -11.583217 14.00745 -4.323543 -1.5851545 -7.176583 15.169471 0.6407691 3.3314993 -17.623405 -7.2701945 -0.5229799 14.913655 6.83429 -2.0454617 12.039388 7.6068783 26.640945 -12.539735 5.2441316 12.399878 10.224313 -1.762113 2.6424537 -3.4116058 5.582263 1.6568755 10.031928 15.214004 14.217457 10.429264 -14.798056 -1.3869805 -12.283657 11.456847 2.965509 6.1073446 7.4776587 19.426243 -12.309476 13.694638 -12.861019 -4.343139 9.646743 -7.1194286 -5.1479874 9.78993 16.249128 21.853004 26.229366 10.005897 -20.579388 -2.6095805 9.326595 -34.861084 19.022467 24.008385 -2.1262755 14.608184 22.1701 -11.445964 -11.378613 14.6539955 21.522253 -3.9486542 11.124474 4.269367 31.871922 1.8929888 -17.061161 2.4670005 3.850196 11.39288 30.822908 -31.497284 -13.528998 27.480034 -21.071629 4.0078006 11.256313 1.2400467 -15.55726 8.0218115 -11.746381 9.933859 18.926062 24.07827 36.00684 -2.7437236 -25.69439 4.159563 -15.075605 -15.639415 17.805979 2.5349662 23.385408 20.106522 -11.8912945 14.917699 10.9053955 22.073029 -0.123148866 -0.8450768 -6.540125 -1.2344121 32.19655 15.837482 -27.49488 -28.457434 -1.9998479 3.6933577 -13.184391 4.227829 15.473171 7.9089656 -1.20613 -2.6167545 12.314485 18.221632 7.6497197 26.48038 -6.6145077 0.94982827 -1.1382887 5.9553494 0.74643445 15.0741825 11.49615 3.2196481 -12.9598 -2.4638908 9.254477 12.150469 5.471917 -17.206337 -0.30529746 1.6489803 -0.68069 4.2924953 -6.6880207 -3.5368505 7.286059 -19.46309 -2.4541678 2.9682512 -16.324133 -2.467922 18.820107 -10.817378 -7.6662407 10.378759 -9.523022 12.531423 -36.631165 0.070073515 -13.986849 1.1474994 -11.97877 17.51449 -1.0235322 3.7751055 -11.076582 -7.643211 0.6225499 0.6661273 26.449526 2.2924013 -13.734783 1.2210137 -2.9806411 -8.613955 6.5722423 -5.9602866 11.9788685 8.718914 5.6212044 -9.3017235 -8.643674 14.402161 12.796128 -0.63756454 -4.5328765 7.502309 5.6697283 -2.921225 11.60308 -21.110357 -16.888742 -6.9132776 0.3339172 -13.635489 0.1600773 -8.575777 12.217421 -2.8900166 4.293639 -11.625086 19.536821 -7.405972 -10.435454 -7.4766207 1.7906631 4.555802 8.297834 27.839087 -9.338903 -11.443813 17.523186 -5.48711 -9.292593 -4.0985436 -4.7454114 -4.974043 22.529034 4.761418 0.16466829 -1.9679395 17.935375 12.6766815 18.488998 2.7383509 19.788786 -1.0711975 8.7152405 -20.776628 10.421691 -2.4331188 12.371931 12.174908	D-galactosyl-N-tetracosanoylsphinganine is a glycodihydroceramide that is a sphinganine derivative having a D-galactosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen. It has a role as a hapten.
16654917	-1.6810465 4.395677 0.22693777 -8.04794 4.278694 -7.7662888 0.6482081 10.229519 -11.124472 11.377711 4.4403477 -8.6883 3.9688272 -10.549411 -0.5786058 -8.747961 2.20786 1.9257019 -13.459497 3.2582493 -10.851711 -11.047589 -6.2378755 -20.686062 -1.4776163 16.129854 5.6974416 10.529419 -5.4522605 -14.35073 -3.2159224 -5.5921683 -2.2395167 14.136996 6.579857 6.98665 -7.5071473 22.228582 0.8814066 14.121349 -4.834923 -11.618535 -2.6384692 -3.2769094 -14.514077 4.4368844 -3.2002032 2.6890137 -5.6329465 10.206241 6.6477656 1.8479344 8.629327 10.168949 9.59634 -4.7637687 6.0840025 -1.0315821 -0.06132841 -6.690672 -4.3997827 -6.393339 9.636578 12.465601 -0.5968106 1.6110787 3.2667565 -1.3191248 2.9916394 -0.2743897 2.52947 4.595411 -14.07138 6.4297504 -6.199726 -4.402003 -2.455399 1.0919882 8.179528 3.6761546 -10.509207 -6.034333 -5.0688863 8.984554 7.3212533 -1.0411657 4.4854884 10.414165 13.082707 -2.3971474 1.9557991 12.015046 1.441728 5.775927 -4.479817 -0.6765442 2.9756064 -4.726489 7.143023 7.335949 5.990463 2.784727 -8.073261 -2.42416 -6.208393 2.5850103 0.55032516 0.2928838 2.479488 16.108593 -11.653357 3.1221862 -15.903507 -2.5400112 -0.29510716 -2.1171575 0.7406182 7.770074 -1.7312202 15.725279 12.351104 2.4924626 -8.270809 -2.621283 4.6773725 -19.372183 14.711644 11.378248 2.4017832 14.352989 21.090624 -9.254125 -10.679611 13.142368 11.346969 -2.899236 1.546243 0.5702808 24.076786 0.6345886 -10.882339 0.13633277 2.4560533 9.572595 11.497205 -19.97975 -4.220537 13.340945 -13.95396 3.1103904 4.282131 -3.0381408 -7.833672 5.863804 -7.2200212 -2.305894 15.745796 9.905167 19.804066 -5.024174 -17.854511 1.2251716 -12.356591 -9.685898 9.756616 -3.4780755 12.085216 15.556205 -9.991965 8.159162 3.3151088 7.2152777 1.0043328 4.9993844 -0.43362463 -7.5741563 20.579475 12.523522 -22.192278 -16.488632 8.873424 -1.0901095 -10.243771 4.8873787 11.350119 5.669002 -7.1317816 7.138565 3.3612337 8.54488 11.141454 16.617048 -1.4825897 -0.092662506 -3.0767298 1.2576731 6.260216 10.730599 4.352854 0.6775467 -10.336387 -7.918204 6.430538 8.466583 -1.3296202 -11.670986 5.2308474 6.7226424 -2.1605175 5.2159953 -2.852835 6.881457 10.737075 -10.678662 9.662126 0.49397254 -15.494991 -1.2938459 9.747355 -1.3758919 -2.4864206 9.125519 -8.887496 10.445506 -22.134304 -0.13280147 -2.0819592 6.628187 -6.128768 4.7096405 0.2521366 3.1785989 -14.690706 -8.379623 4.054031 9.142423 10.594089 -2.0988262 -2.3221214 2.2496622 2.2556305 4.752493 1.532269 -3.174404 0.8724115 -3.8324986 5.643137 -3.3525875 -7.512564 8.401004 13.910498 -1.572405 -0.88001925 7.6803527 -3.5176532 -5.083972 11.632979 -10.78922 -3.5816293 -6.294718 6.620957 -12.239824 0.9574139 -4.401486 7.9259334 3.293845 8.85798 -2.3165717 13.381445 -4.703733 -9.684077 1.438126 10.68368 4.6508613 8.521844 6.551179 -9.771811 -6.087144 3.8773906 -5.801914 -11.340821 -2.1068203 -2.6693687 -5.8475666 12.6634445 1.6268163 5.7278705 0.4547554 9.0278635 3.3074257 15.85191 -2.3601289 7.536755 0.4296686 2.0327172 -13.965347 10.738196 6.0712514 14.67544 5.7511034	Ferrioxamine B is a Fe(III)-complexed hydroxamate siderophore comprising equimolar amounts of iron(3+) and desferrioxamine B(3-) It has a role as an Escherichia coli metabolite. It contains an iron(3+) and a desferrioxamine B(3-).
49852398	-2.8851721 4.57943 -2.595198 -3.7724771 3.8658261 -7.161911 -6.4528666 3.9683173 -4.4485064 3.0922396 6.155529 -4.7269917 1.0729581 4.0253243 4.852729 -3.421974 -0.28384233 0.088293865 -8.053252 4.429588 -6.8247538 -1.0992358 -0.63025105 -5.0624304 0.3851364 -1.2396238 0.5204041 4.2790494 -3.7114022 -4.5423846 -1.6376685 -0.37444183 1.6627644 4.232869 -0.94089305 5.781117 2.6754727 2.8187816 1.1960378 0.09523448 -1.9583966 2.1229146 1.9814358 -0.027635643 -4.159173 -2.5531116 8.111678 -4.1330833 -2.8852882 4.3378806 5.6847663 2.4428098 4.431937 2.9837384 -1.7810239 -0.5129972 -2.6706734 -1.503357 -5.5042715 -1.1824008 2.2435756 0.6429539 1.4842901 -0.89383006 -4.0592833 2.981164 -0.28786767 0.7834573 -1.8395083 2.5672717 0.9517113 1.2168299 -2.5549264 1.2245073 -3.3749893 -0.010450032 -5.3620014 4.2180214 5.7987113 7.3793178 1.8714905 -3.2618968 0.80909497 1.8164089 -2.750112 -1.5564954 -0.4773728 -0.73427486 6.205088 -0.7710405 -2.162475 -6.4888062 -2.0352428 2.9270444 1.2719873 1.293367 2.43276 -1.8966514 -6.207494 1.6432008 -4.9836583 -1.0898266 -5.322491 -0.9227564 3.430833 -0.49539357 -1.1555238 -4.3518147 1.9073658 2.7502155 -7.4532576 -3.3733659 -2.5647635 -3.7123623 4.303539 -2.883473 4.425691 3.4878047 -0.64063394 7.1932106 2.3385794 -2.5625744 -4.9766755 -3.4456613 8.364008 -3.4775858 6.694314 3.1828282 0.54208684 2.1341033 5.217708 0.74088424 -4.950082 3.6279166 4.11957 0.89332837 -1.7600367 -7.4082866 1.6172137 4.767389 -1.4743137 -0.9915494 1.1142632 2.8610432 9.436672 -5.2156277 -2.9994586 3.1770809 -6.1725235 -0.061453603 9.671527 -5.6403337 -6.3016977 0.9362171 -1.1950698 -2.1252036 2.1763506 -1.245644 1.3557377 -5.7737203 -0.066871144 -1.6631702 -6.78511 0.10554109 5.138742 -3.4216394 8.631121 2.7268107 -3.3628688 -4.204664 0.6096389 -3.126504 6.610295 -1.081183 3.475274 -2.8529117 4.897353 0.7625805 -5.1871433 -0.85948527 6.778968 1.2745178 -2.7381601 0.09844203 3.8419209 2.727593 -4.7206736 2.1368723 -2.01758 -0.24312039 9.163139 -1.4364074 0.27919078 -2.0035422 -3.9738889 -3.2212644 2.2857327 -0.5486904 -0.14429489 -2.4937096 0.7001768 -11.192871 2.7563233 4.2947063 0.11165556 3.8890557 0.9630897 -0.8315542 7.614475 4.809397 -2.5142481 7.697451 1.6951574 4.8381753 4.409639 2.8652124 -2.7704632 2.453486 -2.750334 -2.7034383 1.0413074 -8.706317 -7.505528 -2.1291466 -4.107073 0.19471562 6.9456663 -1.4488139 3.0365574 -1.3854245 -1.5080161 9.365823 1.078684 -1.9339833 -1.8048947 1.388789 -1.8334987 0.9053689 1.0517726 -0.4922268 0.87457234 -4.1974225 -2.847323 -0.45566642 -1.2020066 -1.0953667 5.7979703 -2.1752307 -4.276483 2.3305306 1.0536127 5.9094973 6.0286894 -1.0493009 -6.686191 -0.3897508 3.3872423 -3.5466247 0.62594247 -4.5500584 -0.4663033 -2.1047533 -3.207865 4.7055607 -4.942257 -2.0794656 -1.8397193 3.7443604 0.87963045 5.3348584 2.1663992 -1.05843 2.3765285 7.402229 10.059511 -5.640781 3.204631 3.820659 2.4341543 -0.051185705 -6.1750937 -6.527049 -2.6136243 7.7579904 5.6120815 -3.2320545 5.4155006 -1.5351715 4.246005 -2.002842 5.131795 -0.6180649 4.9462194 -2.6852248 0.7502056 -3.2370286 -0.06972131 2.414471 1.9533894 2.1863081	Sulfapyridine hydroxylamine is a pyridine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite and an allergen. It is a member of pyridines and a sulfonamide. It derives from a sulfanilamide.
9548759	2.964289 2.2947278 -1.2865968 -0.48240876 -2.4471476 -1.3642302 -0.31329823 -1.0305887 -1.718773 0.9524565 0.09056689 0.08837309 -0.3240786 -0.30231446 -2.107511 0.37227285 0.8910499 1.7189157 1.0847056 2.7673032 -2.6999803 -0.8297686 -1.6233823 -2.2797084 -2.0500374 1.6177537 -0.17292154 0.39622712 -0.42077896 0.366888 -0.22270599 0.8648335 1.3043777 3.1474867 2.408493 -0.5129992 -1.5334835 -0.71728057 -0.5381928 1.382194 -1.3730202 1.1341574 1.5001496 1.8909458 0.05865726 0.9561255 0.6905924 -1.1341903 -1.0667262 -1.3988975 1.0501814 -0.56845456 0.97441745 0.85657996 0.19149554 1.978073 1.44739 0.6547459 -2.1585648 -0.14717469 1.110173 -0.19118416 -0.10325997 2.784034 -1.6438817 -0.17825145 -0.080288395 2.137354 -0.13088998 -2.485101 -0.066081025 4.423564 -3.122664 -4.5319037 0.19074835 -3.5325985 -3.1034074 1.2265266 2.6862733 0.8368663 -0.58086747 -3.5476315 -0.49263746 2.6532023 2.1946664 -0.8934452 0.5367872 1.1158478 3.597083 -1.5401516 -0.6160132 -0.23829149 -2.756268 2.508983 -3.688827 2.9597652 -0.865735 -1.414334 -0.8196486 -0.40597036 2.7625532 -5.2281947 -2.4348812 -1.6235394 2.760545 -0.54343957 -2.268754 -2.3902268 -1.6815195 3.6558409 -1.0744555 -0.54120976 -0.8007518 -0.03898704 2.8981986 -2.685119 1.0804001 -0.30896822 0.966064 1.5114386 1.3845594 -1.8127363 -2.6294053 -1.5209234 3.6926503 -4.3869066 5.567885 1.8098887 0.5113565 2.888977 1.441512 -0.40405446 -4.5028048 2.6341867 4.7339087 0.26960593 3.2433286 0.08076921 2.4916844 1.8256283 -0.9964022 -0.84212357 1.5532403 3.2733963 2.228735 -0.7343416 -1.3289224 4.222971 -1.0393146 1.1602361 -1.1269122 1.0868968 -0.44796377 -1.7293913 -0.13020754 -1.9344747 3.1249197 0.18909518 1.8397331 -3.160871 -2.6177366 -0.03755202 -4.6468806 -0.06622983 -1.5361122 -3.352247 4.0567055 1.473212 -0.50124323 -0.48266006 -1.7204444 0.40118188 1.9378927 -0.1327794 0.7230591 -0.6255995 0.20388016 3.989981 0.05303146 0.8697311 0.87785965 1.0573932 -2.2525043 -0.08639234 1.9745929 -2.204249 0.29777545 0.18306029 0.6781832 0.36689606 5.160608 2.4964044 2.670175 -1.1263238 -2.6921306 0.47624603 1.8699595 0.527929 -0.70409673 -0.7068934 0.9457185 -1.0652794 2.2140718 2.5415184 0.45330003 1.4139409 1.4316725 0.68067366 -0.96955806 2.4314775 1.7160951 0.043994073 0.8787827 0.7186796 4.198567 1.6760225 -0.8850927 -3.5952842 -1.7940745 0.8434242 3.6065385 -1.7019643 -0.9824232 -1.1240356 -2.093183 -3.0815542 0.054025598 -0.828217 -2.4967248 0.059475735 -1.2803526 0.27609912 0.31924525 -0.6126636 1.3339683 1.679107 0.16442664 0.7292323 0.44856462 -0.15377511 2.111308 -3.6004028 -2.629371 0.25309965 -1.5330896 -1.3011458 1.6738493 2.4224343 -0.5606596 0.7318554 3.2738464 1.7634312 -1.1869998 1.3151559 -0.88009596 2.5594895 3.9804134 -3.7952375 1.2557932 -1.9799943 -3.0943327 -0.70479393 -2.2940528 0.7367235 -3.1737566 -1.8768455 -0.14558345 0.5953644 4.00227 0.8238846 -1.5112993 2.105142 1.4335254 2.3571374 1.6738651 -1.9484432 0.2845515 -1.3748295 -3.6769052 -1.5404361 -2.247792 -1.5002556 -1.7642348 -0.36708003 0.4361329 -2.8787036 -0.6412295 0.40731573 1.2967895 -0.51414305 3.4481988 -3.1455545 3.1773396 0.0005261004 -0.75811595 -3.9786065 -0.26264304 -1.2661041 2.392451 0.45619443	Thiomorpholine-3-carboxylate is the conjugate base of thiomorpholine-3-carboxylic acid. It is a member of thiomorpholines and a monocarboxylic acid anion. It is a conjugate base of a thiomorpholine-3-carboxylic acid and a thiomorpholine-3-carboxylic acid zwitterion.
122706638	12.250683 24.475143 2.4305952 -8.5798645 1.6280979 -29.979576 -9.0676155 14.459458 8.079051 21.376417 21.39254 -19.294464 -3.6106951 18.835724 8.033219 -8.978871 13.575991 -4.1015286 -37.92287 17.526506 -28.530287 -26.117191 -27.438162 -15.360532 -24.811766 10.043187 4.743454 30.688654 -8.272332 -20.33213 -0.99356294 -0.13763893 1.1105014 20.567572 27.39766 7.9875436 2.2084246 20.499044 -6.0672507 5.5446177 -18.689507 1.4588841 6.818283 -9.043047 -17.606617 -2.4353333 11.909253 -2.674975 -6.3417377 11.571395 26.43907 -5.336112 18.14498 8.345288 20.673044 0.6268699 4.372653 3.2302039 -10.553393 -11.35229 11.455108 -17.236687 5.1853504 18.924637 -6.667806 -2.5878708 10.840198 6.8347096 6.7279725 -2.4223335 -3.264276 10.375169 -24.430077 5.8198605 3.0179944 -3.9401753 -21.079357 15.548717 10.277562 10.096288 -10.084793 -13.479455 -2.9216497 13.717686 4.762312 -9.2989 17.700846 5.082453 27.164656 -12.87616 -0.74833745 -3.2169478 2.7917309 4.6906896 -11.347563 6.9542003 13.948657 -0.49576902 0.9839404 0.95025486 8.984099 -0.71308696 -19.030142 -1.3245366 3.0589643 -0.16312425 -6.354007 -9.892064 1.9489553 28.071144 -27.16448 -3.475064 -6.92204 -2.155994 21.68099 -4.7211504 -3.8944576 -1.5995789 18.717703 18.762499 21.983213 -0.6357067 -28.487883 -3.5171134 18.201233 -31.889044 36.56418 19.874594 -6.892483 27.82834 16.683804 2.3330956 -25.136948 17.86605 31.493475 4.922726 13.327566 3.5021873 32.692448 22.140121 -6.4429746 -4.8262186 4.8911467 21.422335 25.828289 -24.909487 -9.780974 29.023273 -24.846724 2.5813344 11.6528015 -1.7960703 -28.657383 3.034047 -0.58383757 1.7413124 23.575897 22.942104 26.104229 -13.173887 -18.178194 5.4810147 -26.847063 -14.475026 -2.3566804 -15.017709 33.167812 11.763324 -23.035627 -4.337418 5.5349183 14.946047 12.230643 -5.239565 -0.29817525 -11.275084 22.208231 18.159697 -1.1715634 -2.7036383 -0.26135975 6.088329 -14.422215 -4.5289145 15.614597 0.7471634 -4.50669 -1.9920598 6.0213733 2.954336 21.431284 18.506638 8.298484 -9.376108 -6.7281027 6.261314 9.556437 -3.026494 -1.5041174 0.8649819 -5.7216997 -11.768047 17.42268 23.809374 7.5935965 10.787466 5.827632 -4.012947 15.2232065 18.25632 2.7649035 1.6761545 -5.409009 -1.1140976 0.6579046 13.14204 -2.9337122 3.6854131 11.248023 0.6532965 2.8261182 -15.361005 -12.419936 7.653432 -14.891121 -18.386192 -5.9560313 0.8655004 0.8736038 1.8096834 -0.82656723 12.1759615 -0.4340951 -8.159456 4.409328 4.6990175 21.835566 -4.597399 -0.8351497 -12.852801 1.6105826 -1.6410176 -6.26172 -4.311102 7.5554 -2.2372444 2.9111147 -1.028041 -4.8010163 -6.6229935 17.24636 9.056332 3.2177632 2.7797384 -3.4316702 15.17716 9.929856 -21.051033 -3.059649 -0.9285846 -7.003484 -6.000089 -6.724 -1.2905861 1.6046283 -7.4068336 7.3917184 1.9740658 13.859822 -7.1511693 -1.4637313 5.3884807 10.442049 6.350264 30.251675 2.6777015 -1.0704708 -14.570743 -1.4777502 -3.5701797 -6.100424 -10.72965 -8.082439 1.8604909 14.865482 -16.471102 -11.523216 -9.163519 16.334042 -1.7153027 17.71397 -0.1662389 25.893873 -6.355679 0.029704884 -26.568798 -1.5413344 6.2994027 7.102094 11.605596	7beta-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-) is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7beta-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a 3-oxo bile acid CoA thioester(4-) and a steroidal acyl-CoA(4-). It is an enantiomer of a 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-).
7966	3.6027894 2.0898883 -0.29649955 -0.71669996 -1.3945198 -0.07922503 -1.7413496 0.2549272 -1.4076601 2.0075288 1.8005669 -1.455568 -1.057574 2.396334 -0.5155598 1.278699 3.535032 -0.3142382 -0.56159365 1.8728787 -1.7412776 0.1454159 -3.1337793 -0.2949341 -2.227559 0.8328718 0.99411726 3.9162004 0.5308574 -0.62432253 1.1288857 1.3022715 -0.31614232 1.9939934 4.2716303 -1.5873913 -0.02173188 0.15222368 -0.24946113 -0.03152162 -3.1568718 0.20126894 3.8748622 1.0912316 -0.060287118 0.2872557 1.3072132 -0.7132498 -2.1429052 1.2508734 2.0125167 0.10628986 -0.13428135 -0.833175 0.16393827 2.364159 0.66248876 2.5598927 -1.0138673 0.019197963 2.7312472 -2.4612837 -1.1615777 2.1558204 -0.18412143 0.13006994 -0.47242415 1.6652554 0.6109961 -1.7413343 -0.9617286 1.0605862 -0.062786944 -0.5569005 1.3360609 -1.795621 -0.18815221 4.135561 1.016796 0.9291584 -2.3962364 -1.5955026 -0.90658414 3.2238846 2.198667 -2.7426033 1.2006614 -2.2560816 4.710834 -2.1296198 1.2679816 -1.5916593 -1.5272205 1.5840671 -1.2728713 2.5300193 -1.3180859 -0.984063 -1.7064399 0.2017776 0.7042598 -3.047853 -3.335097 0.013518758 2.759476 0.869699 -2.9822567 -0.6844584 -2.0076559 2.0105767 -1.5625411 0.69306505 2.8835955 0.55747825 3.0362575 -2.7116842 -0.1610657 -0.11301261 2.5829504 2.579612 -0.2990645 0.9757096 -1.517907 -0.57502747 1.827599 -2.1327531 2.4393148 0.634627 -0.7365352 2.2697713 0.6808597 2.0744982 -4.595477 2.6074884 3.4632838 0.31507885 2.4065678 0.41822028 1.444789 2.4388611 -0.3749625 0.07795062 0.83083063 1.8936607 0.13928345 0.097156174 -2.736552 3.77866 -0.22338025 1.4135463 -1.2010934 0.7381836 -1.0720762 0.73334116 0.49831712 -1.0867199 1.5633396 0.82476395 1.9719106 -1.4186549 -1.9731035 -0.3889273 -3.3178973 -1.2462103 -3.2378488 -2.2088206 3.3131444 1.2076122 -0.022910267 -1.2933397 -2.4525712 0.12840472 1.0882874 -0.5205296 -1.2258656 0.079256095 -1.665041 2.0891256 -1.3567803 0.86903894 0.24106996 0.51985663 -2.0662766 1.4632788 1.3980976 -0.6636076 1.7059898 -1.4464008 -0.906409 1.0552889 2.447652 2.2103865 3.0632148 -1.6442237 -1.1499252 1.9014785 1.1803848 -0.6311255 0.5559936 1.6649265 2.8797455 0.32863218 1.4225188 2.0990977 1.8492812 1.9996182 0.43503642 0.3338605 -0.7700558 3.289816 1.0372037 -1.0984857 -1.2810649 -0.0013357475 1.7094724 0.7021978 0.1353324 -3.2063677 -0.97586197 0.5149957 2.386611 -1.6899989 -0.2762711 -1.3104123 1.0633609 -1.8664688 -1.8841591 -0.7267028 -0.993052 1.6126877 -2.5480042 -2.162988 1.6877975 1.5237085 0.116689645 1.554014 0.47787413 0.58622795 0.24637419 -2.21072 -2.4194443 -1.8310463 -2.126259 0.6773459 -2.3925521 0.66999066 1.0822127 0.9203082 -1.2417735 -0.89927095 1.6754415 0.65707505 1.1619815 1.4312404 -0.13748448 2.958991 1.3088113 -2.079913 -0.8006683 -0.9260614 -3.128193 1.5308458 -1.1606537 0.25466806 -2.1548688 -1.5898676 0.13444778 -1.3069432 2.9007607 2.0953856 -0.34372556 -0.00088474154 -1.2191248 1.2983875 2.3140574 -1.2487131 -2.0837057 -2.4950585 -1.3471422 -2.5190423 -2.1017349 -2.146562 -0.80199015 -0.31066698 0.0015573688 -3.2643843 -2.379151 -2.4715884 2.030101 1.3972144 -0.05802448 -0.4781524 2.1709018 0.74663395 -0.49018693 -2.9604933 0.4548293 -1.2368246 -0.88174015 2.3346014	Cyclohexanol is an alcohol that consists of cyclohexane bearing a single hydroxy substituent. The parent of the class of cyclohexanols. It has a role as a solvent. It is a secondary alcohol and a member of cyclohexanols.
34059	-4.4915996 4.106492 -3.2034621 -1.9985561 -2.7999535 -7.1994643 -9.768135 0.44619775 1.9241004 1.3130919 12.828257 -13.919489 0.27477896 23.636255 9.371199 -3.0284183 9.693667 -0.5138066 -20.497574 9.522199 -1.7987273 -6.179393 3.2639475 -5.412068 -1.2485489 -0.7467677 -3.1868062 15.225985 -2.4944122 -5.0316114 3.1743867 -1.4685452 6.807516 8.309893 2.116713 7.784606 0.044721596 4.550112 1.4716158 -4.1945 1.8369313 4.9426694 -2.6261547 -13.4297 5.932488 -7.8927565 11.348728 -8.769897 6.1791143 7.8322945 8.712823 -4.8364954 4.995909 7.33377 -0.10656218 2.4403293 -6.0259385 -8.415884 -5.961612 -3.4816818 -5.221722 -2.9734712 -5.115477 4.8848414 -0.46304286 -4.639836 2.5794191 5.0264945 2.5309703 4.6025877 3.98765 -3.2564418 -1.0240301 0.77683705 -3.7045016 -3.5466654 -11.01313 17.049744 12.946876 12.722218 -1.605614 -7.1998463 1.7814581 0.72958744 1.8979887 -1.53812 -4.2906504 -6.047422 14.882036 -5.9117174 -5.465157 -4.9159875 1.8937664 -0.86374545 5.135465 4.5872164 3.970977 2.885405 -0.71064204 -0.40957153 -2.814875 -13.66978 -9.358198 -2.9752533 4.4306808 4.739196 1.8902395 -11.692122 5.383314 1.0685481 -6.861126 -0.9954234 -5.890604 -1.1307871 10.729071 -3.547323 1.5389545 -1.6006029 3.778051 6.542729 9.140857 1.3386283 -4.7605104 -3.6738276 9.734263 -13.443174 9.716288 5.281289 -8.376126 5.458382 4.4814005 2.739738 -12.766209 3.61183 14.571884 7.5928373 -0.15270196 -0.88777065 5.2780824 15.332673 -6.27405 -4.7322726 -7.5518045 5.198397 13.774146 -9.892537 -1.9064739 1.5684183 -8.114713 0.8547663 8.470481 -2.6657457 -21.39909 4.894789 -3.7942138 5.3913164 8.302411 1.534159 0.9504494 -10.998622 -7.1535773 1.1976924 -4.1340075 -4.768558 14.511934 -6.2071967 11.090984 10.63516 -5.2308054 -4.231338 2.643177 4.728422 7.771708 -3.2657945 3.4384193 -2.8668602 7.0037107 5.4307055 -4.0871577 3.013505 6.080388 -0.14255565 -7.936776 -4.786041 4.201719 -3.2507396 -9.8208065 7.349106 2.9687402 3.285385 1.1977041 -2.8908095 1.265866 -0.452319 -6.6096473 -1.9612627 1.5082986 -6.792989 -1.0148526 -1.5172272 2.91006 -5.701701 2.6169329 4.7955465 -0.8645907 1.1456156 -3.6703713 -3.0937345 6.1550136 3.8971992 -4.6226068 8.028883 -0.19677527 -0.54940134 4.1050463 1.0404018 0.15521955 11.064911 -1.5893028 -2.9482636 4.4551315 -11.28671 -8.024545 -1.4389231 -8.082842 -4.5176544 12.2381 -4.8088465 2.3989592 -8.887461 7.7838125 15.943239 2.2738874 -5.0199113 -4.3504505 -0.20735702 -2.938683 1.9915211 -0.35057187 -3.603741 1.679677 -8.046171 -6.757629 -1.1946671 1.5107996 -1.9530121 6.3418975 0.5244554 -4.9424562 0.83662343 -0.8300844 6.9623957 10.522711 -1.0668834 -5.4813185 -1.8651075 1.8123245 -6.075537 2.4568913 -9.973379 -0.76981735 -6.7055454 -6.7637186 8.814295 -8.888904 1.7289182 -4.572086 -0.6012939 -1.8948481 7.415986 5.3131366 -7.2925415 0.7916555 11.4093685 14.338843 -4.894695 7.3549304 7.3038993 5.616225 -2.6209013 -16.230328 -8.529123 -12.055265 11.1930485 9.323981 -6.4436812 5.5773153 0.5844364 10.876748 0.9089763 -0.41704586 1.7714534 12.954815 -7.2528543 3.1837964 -5.6373634 -1.4255166 -1.084366 1.3403909 9.174287	(+)-kotanin is a member of the class of 8,8'-bicoumarins resulting from the formal oxidative dimerisation of 4,7-dimethoxy-5-methyl-2H-chromen-2-one (the S-(+) enantiomer). A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971. It has a role as a metabolite. It derives from an orlandin.
21872	0.98231614 1.4233724 0.011656281 -0.45786116 -0.22121452 -0.7719324 -3.0103483 0.67039335 -1.9832082 2.393903 1.505848 -2.348284 2.0820253 -1.1540704 -1.3632894 -2.5990515 1.4021542 1.7118297 -5.250871 0.7554983 0.3826973 -0.12054283 -0.40420127 -4.42847 -0.99532145 1.3605418 -0.63390756 2.7340596 -2.8572316 -4.3069215 -0.08631991 -1.3197523 -0.7456705 3.6912205 2.6756876 1.2604132 -1.7870152 4.823317 0.7395524 1.6663537 -1.1914494 -2.0607839 0.2838182 -0.85266876 -4.013011 -0.2798953 -0.2596566 0.6476411 -0.8550632 0.73758274 3.0360332 1.2544125 1.7643511 3.3266485 -0.09764463 -1.3021848 1.5107564 -0.6803854 0.29438016 -1.9075572 -1.0743699 -4.0010014 0.1738464 5.3330407 1.2768362 0.9384263 0.57749206 -1.3480821 0.6868609 0.78452086 1.3468417 0.40062454 -2.5622094 0.96215975 -2.0784307 0.29876313 -0.661165 1.1963936 1.1033213 2.08301 -0.9713915 -0.4274125 -0.48045537 5.5414934 -0.45124006 -1.2322185 0.5761806 1.1327425 3.6759646 -1.4576178 0.3544116 0.51972306 0.3252062 0.13098969 -0.08041428 0.23492964 0.88415354 -1.6309694 1.1143821 2.4314399 2.1360364 1.6696264 -1.4783665 0.17055152 -3.3310022 2.2863092 0.8986598 0.33446258 -0.7359056 3.6646996 -1.2764572 1.0973977 -2.9147282 -2.5258849 0.33652386 0.85377556 -0.75000083 2.3145945 1.6444774 2.9391286 3.3862133 -0.49975634 -0.9008141 -0.7016898 1.4562368 -3.365514 3.5735397 3.0724926 0.40725726 2.493791 3.035958 -2.8219461 -1.7376336 1.041621 2.6973505 -0.5527715 1.0626543 0.9396517 4.671686 0.7308232 -1.716712 0.60682267 1.8093675 0.8716797 3.5403125 -3.856839 -3.5081837 3.5595725 -2.410363 0.74148506 0.23170349 -1.4303882 -1.7932701 1.1955826 -0.10299303 0.99422073 0.9409307 3.7228677 3.758318 0.9192789 -3.1700363 0.9405073 -1.0732068 -1.3474749 1.8547204 -1.0737065 3.0448742 3.2875285 -1.2715551 1.3118813 0.5977254 3.4034038 0.75858545 -0.8107044 0.31792465 -0.3427003 5.3871503 1.1849849 -4.156896 -3.7267687 0.26481554 0.4236434 -1.1905233 0.22062005 2.55353 2.0218656 -2.3528056 0.5120048 1.8198748 2.2316353 2.9221432 3.673625 -1.3062427 -0.6386634 -0.27242717 0.5276831 1.1455046 2.587736 3.2376194 -0.49218938 -1.5127158 -0.36946344 0.8556462 1.1341072 0.007144332 -1.8717698 0.23030904 -0.5715031 0.8412845 0.10183859 -1.6150817 1.6480876 2.181105 -2.5579166 2.5905538 0.5823839 -2.3968108 -0.023646802 3.5683575 -0.40402967 -0.6734738 1.9067949 -1.7317356 1.5114776 -5.4241843 1.1784732 -1.7240283 -0.27938157 -2.0214355 2.1603806 0.23017204 1.8976004 -1.953151 -1.3737216 0.22057606 1.1856626 3.2115047 0.03773935 -2.87513 -0.6100559 0.94446015 -1.5000188 1.130756 -0.6073882 -0.10115284 -0.4338151 1.8097967 -1.1287495 -2.440365 1.5660042 2.0314415 0.04081598 0.5084934 1.2437131 0.884158 -0.95452845 3.1269147 -2.4318383 -1.320529 -2.692054 0.785494 -1.5993689 -1.5018198 -2.7725859 1.7780432 -0.48971677 2.0458674 -1.2795212 2.7062635 -1.7424829 -0.7695486 -1.154018 1.337031 4.045451 1.7783694 1.9045984 -1.2978624 1.5316263 1.5644577 -1.5569112 -2.507908 -1.5488889 -1.360421 -0.8214554 2.450566 1.7258922 0.55378294 -1.2664602 1.8919631 1.5307207 3.880601 1.3963282 3.7877483 -0.9294344 1.4549705 -3.439493 0.8231934 0.7451699 2.3752775 2.3900926	2-octynoic acid is an acetylenic fatty acid that is octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings. It is a monounsaturated fatty acid and an acetylenic fatty acid.
91825690	-6.2085648 14.49459 8.739325 -1.529247 1.3794327 -41.43333 4.935155 -0.8974995 24.961245 9.552349 -0.7079321 -10.630559 -19.794384 12.749755 10.739585 -6.4543524 11.04969 -18.65106 -48.9993 23.60347 -11.883761 -31.01127 -23.659388 -10.705781 -18.127354 4.358805 5.960221 12.793835 3.089776 -12.378869 5.216039 -4.2293572 6.449117 18.348684 34.792923 0.26755822 -11.170556 21.344662 5.5265713 0.3838448 -22.707937 8.51713 -4.0404215 2.4748337 -6.442039 0.36750853 -2.0733707 15.629799 -2.5243015 43.89188 15.060619 -6.6561627 21.305553 3.8316107 31.744425 -0.08604826 -8.129665 20.613176 -7.969649 -5.313112 9.420598 -15.285183 2.5119524 11.224987 -13.126896 -0.06245953 9.585315 8.322638 -1.8212556 -15.581335 1.7152245 9.86798 -21.404575 8.796714 -0.21865311 -14.114593 -35.56944 23.092129 -1.6707919 4.639529 -19.384201 -15.2157345 -11.769787 6.0879154 11.911337 -4.802083 19.163801 5.9522533 16.969229 -6.8534284 -2.3689601 -0.23253407 -0.9665016 7.7814617 -3.8693106 -10.603432 18.012453 6.3664784 -0.25757283 -7.5806556 20.331465 -1.4259931 -29.018785 -1.2741086 18.58108 8.446455 -2.947517 3.3920403 3.9009175 10.653994 -15.517062 13.141313 8.198398 -4.3818564 30.392612 -20.18417 -9.209765 11.219618 21.247362 17.429525 19.53732 7.327594 -24.143816 -7.5411015 14.288568 -40.324738 33.83015 16.956919 -25.490292 17.014477 0.14066204 9.47074 -26.198925 35.107983 43.927967 9.312627 10.6032715 -7.3707914 33.351856 28.513128 -17.645683 -0.4119187 8.2433815 9.829577 46.355988 -16.599804 -16.194534 34.18876 -26.63073 4.6983256 18.249874 8.85762 -20.325762 8.478783 0.47480577 11.802926 38.620956 21.449583 41.686172 -8.8389435 -38.726196 1.6311084 -18.874601 -1.4663678 12.596582 -5.745782 58.240696 15.98499 -23.40853 -0.022509687 16.344833 23.277575 17.786926 -5.0964575 -6.9781504 0.88992953 28.037764 27.16256 -6.6844153 -4.604804 -22.226048 4.959581 -20.327965 0.8025088 2.2942076 -7.6368103 6.3860326 -17.077423 7.71082 -1.8113194 14.068005 11.015751 5.131224 14.211309 1.3680427 15.743444 3.9612544 2.208438 4.5594597 5.1852317 1.8859799 -3.502019 11.425707 28.220425 11.042177 -2.2930343 -4.560165 1.4482749 -0.8896991 17.008104 4.191374 -5.4453044 -15.729215 -8.31342 -10.774542 17.58344 -5.182175 0.2818132 10.58092 -12.651197 -4.8442974 -1.3403513 -1.8889171 20.419996 -8.819702 -19.943491 -20.053545 7.148768 9.116276 10.908996 -0.15729746 5.3193703 5.278981 3.1898613 -4.856162 3.1105049 22.335138 -1.9791611 -29.321173 -12.820997 -6.4405737 -2.4231093 -0.6991202 -5.6837087 17.368052 5.2328553 3.3827915 -14.67588 -5.93959 -3.8547127 7.406747 7.025235 -13.575723 11.490439 13.555563 17.052658 0.23249398 -30.66337 -13.515265 7.6392736 -14.529689 -14.393505 5.619472 -2.8474362 4.2473044 -8.922038 14.749046 12.315682 21.548641 -4.9830027 2.4473577 1.4272331 2.8221164 2.4306548 32.120934 29.509985 -3.5055008 -14.319743 15.531144 13.905645 0.68065876 -5.609932 4.987525 0.59479666 21.074862 -19.098927 -12.116035 -7.8675137 25.612864 7.223852 11.331383 -12.569098 36.2999 -3.2651386 9.552031 -31.733324 -5.3029323 -7.5916653 17.971436 8.255963	Alpha-D-GalpNAc-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp is a linear amino pentasaccharide comprising N-acetyl-alpha-D-galactosamine, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3), (1->3), (1->4) and (1->4). It is an amino pentasaccharide and a galactosamine oligosaccharide.
71002	-1.049029 3.999805 -1.1213323 -3.6073263 -0.80222154 -5.8840837 -2.0999656 2.5123405 -3.4575858 0.76189935 3.1658306 -3.0615811 0.5261656 0.5180751 1.1722664 -1.8386028 0.6126807 0.06509602 -4.6431384 3.2089152 -3.8072338 -1.6623387 -0.37186143 -4.423166 -0.5137397 -1.0707128 0.6892483 3.2290788 -1.200523 -4.162229 -0.66134804 -2.1704345 1.1246823 3.2379727 0.3957297 4.0437365 2.0292015 1.6232977 -0.0047498047 2.9890091 -2.3753242 1.9883381 0.33822128 -1.6404426 -3.8381407 -1.5589513 3.3596394 -0.8897654 -1.611798 2.7986796 4.892847 1.0684148 0.9385844 2.2496638 0.73970413 -0.9472763 -0.1679033 -1.7810165 -2.3999925 -0.025886316 0.4699575 -1.43574 2.1500316 2.5058236 -2.875313 3.2129445 1.0531806 0.69360393 -0.24530467 1.3289319 0.0063480437 3.39927 -3.6250014 0.38464063 -2.2971616 -0.9600979 -3.3121982 1.1996113 1.323531 4.9353495 -1.1488752 -2.509254 -0.18397465 1.907388 -0.27363747 -3.1247063 -0.14537257 -0.30773944 3.698815 0.6972331 -0.8256317 -2.7344508 -0.7672083 3.2230093 0.043195758 1.025477 0.094989195 -0.8431425 -4.74303 -0.4240717 -0.9170117 -0.73482 -2.7697444 -2.4913073 1.016658 -0.8353787 -1.6350513 -2.309368 -0.30760875 1.3487629 -1.1362102 -4.176248 -3.6067772 -0.3767435 1.8645737 -2.2745514 2.8370743 3.1000838 -0.07223344 3.4043012 0.121269345 -0.70546764 -1.9850092 -0.88642186 4.068787 -3.5467448 4.4015503 4.759557 0.08875481 0.3097864 4.846365 1.1791732 -5.521735 3.1777377 2.9269395 1.0088395 -2.6528866 -2.96954 3.1812239 1.6128112 -1.0370483 -0.79156244 -0.16480975 2.7562563 6.342995 -5.464635 -1.0437999 1.506682 -3.3876 0.8661046 4.304002 -3.5537343 -5.855646 2.1040013 0.11161643 -0.6220755 2.433268 -0.39802018 2.029358 -4.302502 -3.016244 -0.8727172 -1.6840537 -2.4947495 1.480731 -2.8946497 7.4833617 2.658015 -3.3245034 -2.1006544 -0.9581424 -0.011048362 3.2668812 1.0389066 1.1244794 -2.9322824 4.7558084 2.8815546 -5.6573806 -3.880332 5.5779014 -0.9213558 -3.688842 1.7522427 2.6794999 1.9991524 -4.2938843 1.8538741 -0.33268747 1.7430753 4.99567 -0.015730862 0.728189 -2.878322 -3.0408063 -1.6662225 3.424502 1.2757819 0.2876057 -0.69580734 -2.0525374 -4.5722547 0.71434236 3.538394 -0.6985104 0.09638883 3.2580955 0.21582317 3.8086617 2.6033583 0.32285762 2.3772757 0.44113442 -0.1001092 3.2741184 1.2689766 -3.6828225 0.38803592 1.4883326 -0.92290586 0.9487835 -1.6370238 -4.446116 -0.21242273 -4.966766 1.2069134 1.5341145 1.1377033 -1.70538 0.5196687 1.1592693 4.514907 -1.8224696 -1.08832 0.1355769 0.7469418 -0.9291699 0.0247061 -0.48387346 -0.21621154 0.43528342 -0.4746741 -1.7883799 0.28781673 -0.55623263 -2.9423015 1.057026 -0.3348473 -3.9925551 1.5523612 3.4697073 3.755721 1.4203477 0.23414387 -3.103375 0.1694648 3.3606865 -1.3861881 1.2408389 -2.0605354 -0.48900574 -2.2700202 -2.8527484 0.88061297 -2.35861 -0.5106442 -0.21484202 1.474948 1.6130393 0.4922449 0.49541616 -1.1858157 2.0566847 4.816793 5.363004 -2.7731543 0.6762421 2.6458983 -1.5208948 -0.08753839 -4.7413287 -2.16917 -1.17745 4.129931 2.7829144 -0.9623872 2.5532167 -0.42327946 2.2526338 -1.2033107 4.2388535 -0.62761086 3.8061185 -3.0543497 -0.5762649 -3.8826096 0.14163521 -0.26736027 1.9634949 2.9509144	N-benzoylalanine is an N-acylamino acid that is the N-benzoyl derivative of alanine. It has a role as a metabolite. It is an alanine derivative and a N-acyl-amino acid.
72551435	-3.3882127 5.8002644 0.3130442 -2.5137024 1.3930416 -17.326319 -4.6359687 3.1957967 4.7834167 2.485409 6.528133 -10.983172 -4.28122 14.607014 9.236629 -1.7719579 7.7082906 -3.4854612 -21.943642 9.497821 -6.091827 -12.017609 -3.839175 -8.479907 -1.0324676 0.21895064 -0.42352846 9.500931 -2.0584767 -4.2127705 0.032035694 -1.059772 6.095246 6.210983 7.8426137 3.8783348 -1.3047302 5.766675 2.4703677 -1.7607939 -5.771106 2.5267437 -1.5503287 -6.425311 1.4224329 -1.5231978 7.7307873 -0.86640674 1.5708377 15.492256 8.657132 -0.40498123 6.046475 4.258502 3.6906896 2.2762969 -7.6135063 -1.5103327 -4.3466516 -1.7212565 -2.1607552 -5.286641 -1.6511371 2.1481457 -2.88894 -0.2994243 1.8018303 3.6680753 -3.0993443 1.225243 3.7377968 0.54347605 -3.3989928 3.4747958 -2.3962784 -7.23428 -12.648356 15.5851555 7.3095927 7.6470895 -1.6141354 -8.27022 -1.7854595 0.6051838 2.4590805 -1.2443874 3.7866623 -1.4743111 12.148869 -6.157915 -1.2525333 -8.509763 -1.5264363 0.33588302 2.0037482 -1.993184 4.6504197 1.896896 -6.0240135 -0.6450667 2.386855 -7.53684 -13.0731735 -2.365155 10.250094 3.7857301 -0.15585475 -2.760551 3.750463 -0.6894321 -7.9569583 1.1195192 -0.080272704 -1.8316296 13.976012 -8.707566 -0.5658403 -0.106697746 7.2602334 11.323732 8.181887 1.7057385 -10.72942 -4.846987 10.2440605 -13.898479 10.115875 9.168262 -10.05104 4.723983 2.6181977 3.4055314 -11.700241 6.1778917 19.0742 7.6481123 0.6643238 -6.284997 8.92102 13.168272 -6.3894014 -2.3341923 0.20429546 7.7640095 19.97536 -8.415206 -4.3824396 6.811854 -11.247127 1.3295279 13.711575 -2.4246125 -18.12238 3.8325603 -4.9541698 5.6936607 12.904941 4.5600605 7.4096084 -10.328016 -9.001985 0.8050174 -5.043441 -4.2702174 12.168025 -3.8810964 22.869873 6.7664137 -4.968888 -4.9783416 3.0409586 6.5247636 10.349537 -4.3894067 0.7174875 -0.12760407 9.216907 4.4888725 -5.6040463 3.204283 -0.008185551 -1.443665 -13.041365 -3.2316754 4.442514 -3.504821 -3.8897095 -0.5196324 0.19826154 0.7258397 9.055715 0.36263126 1.2069383 3.6466804 -7.462418 2.3920693 4.5411463 -1.1316444 -1.6888314 -1.9425521 2.3144314 -9.731612 4.641255 8.080858 1.7826974 -1.0893338 -2.8981085 -1.8684733 4.9156933 5.50657 -1.1769842 5.4546647 -3.2450278 -1.2559876 2.1312983 4.7551384 -2.0970128 4.7017546 0.23267025 -7.5900874 0.16257645 -9.531681 -5.9441285 1.1177467 -6.7334538 -5.462566 4.2877665 -2.3868353 4.1205635 -3.9129078 3.7796123 9.905143 4.185474 -0.71033406 -6.455362 -0.7533452 2.3096058 1.1913124 -5.4615884 -5.2187552 -1.129602 -7.540556 -5.674762 -0.22588362 5.816577 -0.89337236 4.09103 -3.5197294 -4.1509748 1.4554628 2.3152218 7.5672536 0.46538496 2.7079494 -0.83074534 2.7793543 3.2881725 -11.956038 -1.54878 -5.536574 -4.06702 -7.6645103 -3.79092 5.354967 -7.340712 -2.3283143 2.235422 2.1868343 4.1016493 5.0346527 4.9580603 -1.9716396 -0.7693645 11.418279 16.398577 4.8624396 4.2614956 2.297909 4.6863847 1.0329727 -7.8097305 -8.994665 -4.5266595 6.123305 9.12213 -8.63473 1.1776057 -2.1931765 12.85908 3.8714266 1.8299078 -1.1421951 14.614409 -2.4400413 4.302617 -10.2320795 2.2280838 -4.120008 5.6429014 5.133207	Kaempferol 5-O-beta-L-glucopyranoside is a kaempferol O-glucoside that is kaempferol attached to a beta-L-glucopyranosyl moiety at position 5 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-L-glucose.
91825595	7.215356 17.650633 5.8048844 -6.8725624 8.944032 -23.245846 -3.7274568 14.682593 4.8978987 13.063118 17.29888 -13.543277 -1.6668414 11.108879 6.4031997 -11.009473 3.403846 -2.210361 -32.648464 12.044653 -20.194475 -19.852901 -18.712183 -13.893163 -17.527996 8.462544 3.1191463 17.544136 -7.3334074 -16.664015 -1.8455015 -3.2301314 2.0962722 14.345339 18.11423 9.280639 3.407624 20.342457 0.93504584 5.835882 -14.371739 -0.04693097 -5.010887 -7.3494887 -17.796286 2.4045608 10.630951 -2.3722143 -2.997021 5.2174907 22.211271 -2.9861648 14.830613 7.9953375 20.025454 -5.5621357 3.7062242 -1.8985578 -9.888807 -12.69069 6.469304 -11.554751 10.070545 11.716473 -4.020154 0.3908033 7.8727007 1.5160029 4.7004046 -0.13106644 0.08899695 8.106257 -19.336536 7.1967177 -0.64330196 2.9497855 -20.392199 5.9146857 6.009738 7.533661 -7.5487785 -10.125323 -2.2692015 7.2759748 2.4815154 -2.788241 13.146908 8.540167 15.010166 -6.6629453 -6.595972 -1.2854704 7.2477307 2.4684446 -8.787862 2.2948103 15.884434 -0.7591773 5.3554163 3.5513177 9.149031 7.6638722 -8.598735 -0.86636335 -4.9389873 -3.7801425 0.05543726 -4.61727 9.279099 22.375172 -19.630867 -5.9352083 -13.153472 -2.7972946 17.04546 3.7187128 -1.8479946 0.47861296 12.967687 11.693938 19.55482 -4.290331 -24.296835 0.10135727 10.644125 -26.753717 29.406824 17.448893 -1.9885252 21.10433 12.200048 -0.9730544 -17.11319 16.952106 22.932405 4.346729 8.128789 -0.8873526 26.857603 14.885784 -1.1584667 -5.0636587 4.64307 15.910956 27.715279 -21.53419 -2.8870058 25.765081 -21.87679 2.2394242 15.408807 0.9169042 -25.100334 1.4864931 -5.914502 5.879623 16.06471 19.692415 22.824057 -10.202521 -12.131464 5.609974 -20.095219 -11.709396 9.888967 -12.858699 24.862364 13.493781 -16.663702 -0.21012041 8.677568 13.986507 11.579246 -5.1285276 2.7064228 -6.417934 25.706367 9.511825 0.5343364 -6.2908278 2.8616416 -0.032387026 -7.661712 -7.245196 12.06355 0.11765976 -6.468765 -1.6252879 2.201864 -0.43196154 17.669691 13.956902 2.3021457 -4.37668 -7.169059 3.6451302 1.5679979 -2.1932924 -2.7160468 -1.7376461 -9.201943 -11.315877 10.217025 15.472727 3.7433233 5.380891 3.1893976 -3.396139 14.481319 13.214278 1.9315076 3.1213257 -1.1928235 4.084403 -1.812812 11.863364 -3.7990153 9.121084 13.451224 -0.25777343 -1.8243954 -7.490575 -8.986738 5.6590424 -15.3559675 -12.5037775 -4.12244 -0.53860426 2.517801 -2.7195284 0.95366347 13.887084 -5.7717223 -7.751225 3.3681204 2.0880418 17.736517 -5.145504 -2.6671581 -4.45722 6.97908 0.90250146 -0.96253246 -7.1686845 12.690912 -1.6137383 2.5228496 -4.7382784 -2.747 -1.9116353 12.287191 10.390455 6.773457 -0.05065666 -2.7249207 8.220178 4.8149104 -17.663675 -4.5046196 -5.5797405 0.4764545 -8.589776 -3.3515377 -4.680364 8.504514 -3.0813503 6.2058334 2.8947487 10.207309 -5.525066 -1.1671393 7.1170373 15.946287 1.284984 22.96168 3.4511137 0.0838989 -12.367264 -0.19193503 1.5317913 2.7090628 -8.050409 -9.336928 1.5694706 12.809051 -8.430476 1.3955709 -7.3491697 6.8200493 -5.774833 18.534304 1.9934967 14.773993 -7.4055448 4.999054 -18.033474 -5.6105156 12.0641 6.9316936 8.115474	N,N,N-trimethylglycyl-CoA(3-) is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of N,N,N-trimethylglycyl-CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a N,N,N-trimethylglycyl-CoA.
6331148	0.44836563 0.38352826 -1.7078925 0.17913526 -0.5491687 1.091358 0.080025196 0.84834105 -4.805484 4.2602844 3.219163 -2.7694361 1.9583235 -1.2082183 1.0533336 -2.929677 0.0683016 -1.4947164 -3.9585288 1.8126645 -2.5592299 -1.6271883 -1.0706193 -2.1455894 -1.4064076 1.6591287 -1.2092675 1.1076276 -0.22759512 -5.532982 -0.96012914 -0.33875185 -2.4976823 3.3267524 2.1107085 0.7556864 -1.984845 3.9025426 1.807472 1.0799564 -1.3229123 -1.372975 -1.650959 -0.80507237 -0.40321368 1.4310919 1.2606808 -2.6006942 -1.3968974 0.66622424 2.8233714 -1.1177397 1.6375602 2.353111 1.887132 0.08412766 0.2859506 -1.5700406 -1.5069275 -0.22428578 0.03660272 -1.3500355 1.2670329 3.296691 -0.16875601 2.037385 1.4546983 -1.4260275 -0.38539225 0.34307984 -0.24014035 -1.2010595 -3.2153935 0.7203937 -1.3718534 -0.34312415 0.3511868 0.17246738 2.4413834 0.79850197 -0.99962014 -0.4367907 -1.041964 2.5028186 0.71248686 -0.81791615 1.8057107 1.4380333 2.8117056 0.43631583 0.7121261 2.334509 -1.2738788 -0.24333078 -0.98791844 1.1164896 1.0966809 -1.6552172 3.3610182 1.2901366 0.29001388 -0.73707926 -0.8912917 0.37864363 -1.0730152 0.87747437 1.8054812 -0.45799643 -1.2624569 2.9250088 -3.4907138 1.1214459 -3.704092 -1.0880558 0.1514783 1.4606947 -0.11063731 2.1781993 -0.43106925 1.7598457 2.250457 -1.0629969 -1.0788066 -0.7840346 1.2556032 -3.560492 2.8769176 2.5545254 1.6927035 2.8056884 4.793394 -2.8708723 -3.650312 3.763669 0.87581694 -0.13927822 1.7839909 -1.2869312 2.9442675 -0.3319558 -2.3390765 1.4116417 -1.1375676 -0.32083642 2.0273607 -2.0500216 -0.37212318 2.0971053 -0.8908446 0.18413635 0.07561234 -1.2247627 -1.7990386 1.0840251 -0.4902357 -1.5350258 1.6501756 0.44767144 1.8663433 -0.62339395 -1.8332851 0.15201081 -3.5874138 0.6465334 2.485509 -1.2562299 3.0715861 3.8548632 -2.3409743 1.4980559 1.8275299 1.9349755 1.3037622 2.444727 0.2776974 -1.5241369 4.260537 2.5635393 -3.1163924 -2.4204202 0.7362217 1.8598831 -1.9231105 -0.09624891 0.77583593 0.8300235 -2.6823447 3.2586262 0.30076107 0.7226917 1.4771343 2.8793929 -0.044116497 1.1864145 0.18273509 -0.5260341 1.7925107 1.1092465 0.9750337 0.9751072 -0.35439584 -2.6635034 0.68501 1.594552 0.54508615 -0.7797645 0.81160563 0.56506103 -0.8260293 1.4496417 -2.3288655 2.765607 4.295064 -0.75043136 3.026838 0.29895616 -1.4250749 0.79890966 0.27175674 0.44173968 -0.881788 -1.7246523 -0.58532363 1.4186102 -4.074899 0.47964478 1.1559949 -1.1996965 0.012566283 -0.54416007 1.0030884 1.6257553 -0.42065555 -0.9696588 1.5107062 2.4046628 -0.76407033 -0.8642229 0.4091044 0.074642584 0.61460567 -0.21139002 0.7786576 0.5651616 -1.9594412 -1.395633 2.7941837 -0.31147575 -2.4526541 1.3678656 1.5175699 -0.76488286 2.2946918 2.0196419 -0.21865903 -0.3795725 0.95525837 -1.0091724 -0.0513822 -1.4485381 1.978076 0.26271474 -1.9558189 -1.2378541 1.33754 1.0129281 0.98911154 -0.55194044 3.2401688 2.2773588 -1.5139318 -1.0948384 2.1956534 1.1118038 2.6189728 -2.201629 -0.11600146 0.6961986 2.264453 -1.7683344 -2.3383758 -1.7436557 -1.4135073 1.3437215 3.4065967 0.54803103 2.6860595 -0.8129714 0.18829653 1.870367 2.2022538 0.031887844 1.5912277 -1.47201 1.7429242 -2.450077 1.3438833 3.1095626 1.8148446 0.5098909	NONOate(1-) is an organic anion that is the conjugate base of 1,1-diethyl-2-hydroxy-3-oxotriazane, obtained by deprotonation of the N-hydroxy group. It is a conjugate base of a 1,1-diethyl-2-hydroxy-3-oxotriazane.
46878594	-6.5711336 17.818113 10.541063 -1.209503 2.107104 -49.436462 5.650594 -1.0806663 30.084593 10.690051 -1.3426397 -12.652065 -23.45055 15.858788 12.73921 -7.265231 12.948174 -21.515568 -58.85165 28.01354 -13.968686 -36.93565 -27.778538 -12.750461 -22.521458 5.7336187 6.6283064 14.906325 3.8974948 -14.879179 5.6895933 -4.432978 7.9295864 21.7903 41.807056 0.240111 -12.598066 25.297607 6.3936844 0.29698676 -27.533348 9.98473 -4.7537594 3.1551244 -7.6818404 0.4977898 -2.2437637 17.614262 -2.8210948 51.94777 17.813074 -7.659371 24.815979 3.8140934 37.946114 0.32923073 -9.558223 23.90138 -9.209585 -5.6719193 10.957799 -18.292978 2.4465337 13.533983 -15.204393 -0.33839083 10.849156 9.899605 -2.2237298 -19.039907 2.1646304 11.706152 -24.65263 11.099126 0.43783236 -16.063326 -41.769257 27.959614 -2.7968535 5.66986 -22.66286 -18.228577 -13.352568 6.9652705 13.591504 -5.348669 22.871246 7.040928 19.67922 -8.730942 -2.8840077 -0.82841164 -0.7969918 8.662071 -4.2225995 -12.572911 21.763494 7.4371815 -0.056759506 -9.007895 23.691399 -1.5484788 -34.215717 -1.4072535 22.332642 10.324274 -2.5284507 3.8328528 4.7649894 12.218666 -17.99897 15.467887 9.991404 -5.3614087 36.166473 -23.600355 -11.079324 12.774534 25.662437 19.998598 23.510336 8.247819 -28.990738 -9.146583 16.146545 -48.440655 39.711002 19.945387 -30.459177 20.291117 -0.090709805 10.740501 -30.157919 40.522102 52.705338 11.348106 13.199443 -8.368048 38.382393 33.702343 -20.482754 -0.07668157 9.630586 10.9635 55.10791 -19.068298 -19.393408 40.23466 -31.327919 5.739704 22.46805 10.288311 -23.85218 9.743902 -0.08868781 14.98159 45.31522 25.14861 48.960903 -10.677171 -45.552025 2.3255303 -21.788567 -1.7362335 14.991495 -6.682244 69.4368 18.829952 -26.68629 0.013384357 19.705992 27.390118 20.857428 -6.465481 -7.842615 1.7747248 32.771862 31.236578 -7.7052417 -4.6161046 -26.46948 5.886789 -24.462692 0.6250207 3.2017117 -9.043654 8.005391 -20.660261 8.343517 -2.7561703 16.752144 13.128748 6.025958 16.658335 1.9785839 18.8317 4.2397 2.6905851 5.276037 5.822077 1.8979602 -4.072312 13.537142 33.07699 13.245105 -2.8935452 -6.031793 1.382309 -1.3903364 20.1669 5.301111 -6.5166326 -19.12507 -9.946074 -13.024319 20.998951 -6.0417137 0.5059732 12.664741 -15.507925 -5.750517 -2.2559505 -1.8576593 23.769789 -10.105938 -23.88799 -24.186533 7.6630526 11.421325 12.056987 0.2919656 6.145832 6.7912674 3.8921192 -5.9702277 3.5765288 27.42927 -1.9878994 -34.392353 -15.320388 -8.104759 -3.832332 -1.3020077 -6.1095285 21.076803 6.1421247 3.7683537 -17.944614 -6.5134573 -4.7357826 8.378119 8.427404 -15.821587 13.821442 16.457064 21.202078 -0.012684956 -36.690575 -16.566494 9.021837 -17.64512 -16.29005 6.702838 -3.0061946 5.2082386 -10.769136 17.83374 13.7202 24.503244 -5.328855 2.4753053 2.170717 3.2243986 2.3260953 38.00473 35.56412 -3.7651975 -17.098434 18.476904 16.288006 1.6749995 -7.460897 5.358897 0.33224446 24.700193 -22.360384 -14.401269 -10.084292 30.046171 8.590455 12.457832 -14.731379 43.30009 -3.5432653 11.638351 -36.693775 -6.26143 -9.2825775 20.854908 9.92698	Beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc is a branched amino hexasaccharide, which is a constituent of human breast milk. It is an amino hexasaccharide and a glucosamine oligosaccharide.
24779379	8.262604 14.054944 5.101304 -12.936444 5.109615 -10.236204 -9.005322 7.5310626 -14.659848 11.816529 22.738232 -14.372941 7.1745977 3.079702 1.2172973 -9.385126 2.5449572 13.4001045 -25.723534 2.3426273 -6.748187 -7.002531 0.11025457 -21.83405 -12.0060835 14.424009 0.26228273 25.17885 -12.484776 -14.412356 0.39911026 -11.2389555 -6.873705 10.376507 24.041191 15.143672 -5.0412745 28.87097 -3.0188982 11.205289 -1.8785964 -19.526625 -5.852348 -7.2399116 -22.07012 5.0196834 1.5073061 2.7380939 -3.2240274 7.977381 19.39895 7.276485 16.61965 8.81089 10.841742 -16.774385 -0.5914603 -1.2612526 -2.0579698 -11.051136 -0.5211576 -22.14005 2.1734045 27.205347 9.942869 3.630148 2.588336 -4.9929137 12.170496 -13.8224 3.416541 -2.0944314 -11.181341 10.215015 -2.4371295 7.773392 -9.144773 16.564697 7.384376 6.711084 -11.15483 0.18914394 2.7742279 17.029903 2.3639927 -1.0969368 5.920335 5.2073693 27.809177 -15.058726 2.2023768 9.422099 17.763363 -6.790091 -5.5706573 -0.75217634 5.7176933 -0.14072867 11.531404 13.526913 11.932296 8.196932 -9.697865 -2.0248482 -21.518326 10.484194 2.8902564 -2.9192812 11.183011 22.245716 -13.988373 5.4300194 -24.437716 -6.4336233 4.3853602 7.781693 -11.847745 10.750585 13.940469 19.277464 30.659294 2.882384 -5.962485 1.3973784 15.073631 -45.01884 23.149326 30.331444 -3.5460734 22.721182 23.942263 -17.880661 -10.674843 9.278494 17.706457 -4.691435 9.875662 3.4164567 28.688448 6.502968 -11.664433 2.535488 3.3324997 8.83778 24.467222 -33.432594 -6.4724503 26.561361 -20.43853 -0.024598226 4.3813963 -0.5991889 -21.787971 4.4814568 -9.428898 8.78026 5.547619 23.452797 34.27833 -5.3706193 -22.010855 11.257599 -11.004936 -14.330052 21.531944 0.49020344 8.294202 22.821379 -10.6525 16.35804 11.038344 20.89417 -1.2472844 4.94439 -3.23906 0.6269504 32.925964 7.8051634 -19.20793 -20.439035 1.2732704 6.4471974 -10.279853 -4.061246 15.919055 8.203675 -7.7531013 0.78943187 9.468345 15.469388 6.64044 29.474699 -1.8064466 -3.9796684 2.5650523 5.9354 6.775284 12.040949 9.889552 5.817322 -10.839388 0.19468285 6.606644 3.221579 9.801799 -10.169791 0.88740194 -5.689447 4.2940936 0.7475534 -11.819377 -0.017992198 10.667894 -19.979713 0.21700718 -3.3666382 -4.2153907 -4.8493485 20.307428 -7.942419 -8.269944 17.529224 -12.822867 7.757119 -37.32143 4.4136877 -15.449713 -3.1492276 -8.703621 12.080128 9.150127 7.255075 -6.8196692 -13.185418 6.382344 0.9372599 25.69922 -4.190843 -15.286614 -5.885794 -2.7914674 -2.6394234 7.2291555 -7.987704 5.4924746 8.809562 -0.020635664 -1.3849463 -6.7256083 22.408558 12.99436 3.0132284 1.1733102 2.5162582 6.3852034 -7.5763183 15.865299 -13.601857 -16.035519 -11.237495 9.210581 -10.907234 -4.424401 -11.478186 15.657203 1.3145145 7.4263487 -11.312032 17.002886 -7.1391807 -11.789523 -5.091307 4.561485 3.122637 3.303863 28.773735 -4.723279 -7.2945757 16.933382 -9.866028 -9.031808 2.4157848 -11.204564 -0.5216898 18.227364 12.750775 6.015292 -9.512275 12.869037 12.550724 14.657636 6.8240776 12.903071 -4.269637 13.669938 -10.18927 3.439761 5.8543854 4.8935537 9.175267	1-[(9Z)-octadecenyl]-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-38:5 in which the alkenyl group at position 1 is (9Z)-octadecenyl and the acyl group at position 2 is (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid.
129626733	10.0214405 21.603724 7.443574 -12.924656 8.265319 -27.38637 -5.682489 20.304293 1.300835 15.022399 19.913681 -20.273132 -1.1037084 4.1993637 3.536295 -13.319884 2.403865 3.1771224 -36.280247 10.933582 -26.039663 -20.85383 -17.674437 -26.185984 -18.323477 13.924797 4.792365 21.841656 -12.531359 -18.194717 -0.03438486 -5.937257 1.3628086 19.135014 22.941708 12.33133 -0.9404552 28.519123 -2.839533 11.387142 -15.343314 -8.465399 -4.0578704 -8.8603735 -23.600382 1.2608756 5.4083266 2.3234425 -4.483602 12.158251 26.999428 1.8150237 17.032444 14.224004 21.780735 -11.16108 5.0451765 -3.2408323 -8.05424 -13.290487 3.4636436 -19.870813 10.105023 21.898655 2.9925063 -0.18325129 6.6991925 0.31599876 6.4112787 0.2170001 -0.3534463 4.7409277 -21.79627 12.064917 -3.6648674 2.5703807 -17.838049 10.439865 6.7990775 6.4453135 -13.952588 -12.07256 -0.8456446 12.120269 4.1333623 -3.3404498 16.016396 11.141708 24.570484 -12.102422 -1.343173 4.3195615 9.427595 1.6202278 -6.697081 0.41831484 15.38243 -1.9094641 9.129631 10.264955 13.680138 13.045489 -13.810882 -2.1954565 -9.041024 0.5818248 1.4308858 0.4836828 10.1460085 28.049706 -21.938644 -0.09824316 -16.74493 -2.837335 16.761404 -1.336646 -3.688468 2.7155838 18.997295 19.819391 27.735403 1.0367879 -31.194471 -1.3514997 13.78833 -32.665466 32.202263 23.654957 -0.22138493 23.345915 21.573328 -5.438334 -19.617023 20.8059 28.473804 -0.24795246 11.747048 1.6840477 35.50293 12.617336 -6.4490304 -5.1469545 4.244132 20.118855 34.556812 -32.75851 -7.9039373 33.34021 -26.441221 3.8702164 16.970585 1.4439528 -26.409397 3.5263116 -9.274954 7.609788 22.257446 27.515976 31.646456 -9.5299015 -19.333887 4.406111 -24.51732 -16.470734 14.512511 -10.234389 30.542496 17.920279 -21.125751 4.561866 9.327442 19.153294 9.028964 -6.801631 -0.83299255 -7.9911003 33.361732 14.29602 -9.450384 -17.64771 2.5475311 0.70023656 -10.643524 -1.5783271 16.841217 4.175108 -4.2073026 -2.4324863 8.651825 7.4084654 15.622038 22.444098 -1.0967652 -3.6915336 -8.211599 5.564951 2.3495476 1.9324251 0.8767039 -1.0347794 -14.423765 -11.14476 13.634301 19.377518 3.9927192 -2.9139462 3.4021363 -1.7503422 13.408859 13.893561 -0.22790515 1.1555277 3.8605528 -2.873508 -1.2265171 9.959707 -10.949165 6.00741 19.23143 -3.4990058 -5.465918 -4.2378306 -12.001736 10.460117 -30.661036 -9.492297 -7.6797733 -0.05692862 -4.6054215 4.939351 -2.16155 14.65872 -10.095344 -9.295499 2.857568 1.7722493 26.084038 -4.1281815 -4.46502 -2.9484096 6.7142377 -2.9401171 1.9578819 -8.999874 15.839883 2.1883934 5.315846 -8.485792 -6.605029 4.957387 17.70588 6.3695273 4.771602 2.320152 -2.2754107 5.7199054 8.581161 -25.108078 -9.632291 -6.384577 0.15642071 -11.704969 -2.7807064 -6.882364 11.421553 -4.1139216 5.8262777 -1.9015009 16.20237 -8.7363825 -3.6146414 2.7617662 13.99466 0.9661071 22.800243 12.703825 -3.8238332 -16.814129 6.4505277 -0.21624894 -0.9654697 -9.136474 -11.63011 -1.3267183 20.64648 -5.6161227 0.49465537 -7.308564 12.356029 -0.23762633 23.046032 2.7830575 19.014082 -6.881747 5.9324365 -22.689112 1.2595829 8.138966 9.781202 11.131398	2-hydroxyicosanoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyicosanoyl-CoA; major species at pH 7.3. It derives from an icosanoyl-CoA(4-). It is a conjugate base of a 2-hydroxyicosanoyl-CoA.
45480576	0.87073594 8.74781 1.2255074 -2.036041 -3.3770962 -11.229698 0.64880264 1.7654967 3.9459026 3.161876 2.8919194 -3.1054797 -4.1557007 3.5115275 0.46328697 0.6679908 4.4147363 -1.4006631 -13.1444845 8.267073 -4.6077075 -10.204379 -8.143667 -2.4727952 -4.872668 1.8007525 1.8106141 4.8216968 -0.43224427 -3.7121587 1.4635849 -2.4947083 0.5088359 5.269551 8.781958 2.28799 -1.0351222 6.317553 -1.5532722 -0.023177415 -6.7269664 4.696958 1.1963472 -2.2800984 -4.2318826 0.21395412 0.16301323 2.7473598 -3.6064408 6.5924563 5.5981994 -1.873029 3.2892253 1.5560768 5.0127454 2.202971 -0.93487924 5.952737 -3.0349457 -2.801763 4.100389 -5.214701 3.0621078 10.007796 -3.7968895 -0.61945605 3.829173 2.0986016 1.3725618 -1.5625917 -0.36932796 3.5432806 -7.07158 1.8047621 1.505736 -0.37925878 -5.901763 6.457965 0.750464 3.3507211 -4.3305454 -4.57613 -0.9359944 2.2425284 2.0388656 -3.702498 5.5148063 1.5339593 7.033968 -1.4872854 0.35956863 -1.8576622 -0.668301 1.2778323 -1.4623727 2.9147842 5.0176687 -0.75045305 -0.92761683 -1.8674357 6.2724524 -0.5845799 -7.6995187 -3.0052025 3.2782311 0.15632513 -2.0100703 1.7073926 0.8956601 4.4093347 -4.6654515 -0.06761244 1.0819126 -0.6978091 8.900735 -3.975524 -2.906334 1.6592 4.6436553 3.7890782 2.4937072 2.7073162 -10.208164 -0.46063656 3.2045388 -6.869802 6.7489495 7.5427227 -5.366853 4.968928 1.0988955 4.2304783 -9.351415 7.089376 13.1699095 -0.15947664 4.2553244 -0.2255407 11.860529 6.0492964 -1.786449 -0.44016495 0.34892637 3.8984528 9.865071 -8.50588 -4.575574 8.849834 -5.140157 1.7130618 3.1667526 2.9424353 -8.401283 1.1639655 1.2542807 4.5964837 10.991451 7.3955374 8.2449 -3.6171365 -7.2566237 -0.77620614 -6.355577 -0.871508 0.50165445 -2.8882046 15.015923 1.7103229 -6.4015193 -0.5677744 3.8274448 5.3886776 5.359437 -2.8716905 -2.8076558 1.0934302 10.504093 7.478837 -0.9571263 -0.09272553 -4.2157407 -2.0622573 -7.0733747 2.1450117 3.4702477 0.6460658 1.784713 -1.7075057 2.7945654 -0.37250298 5.196164 5.0497303 2.999696 -0.14825733 0.59983873 4.7208877 5.8758526 0.8842632 -0.2601135 -0.15013416 -1.5875493 0.49787986 5.147017 6.9103346 4.36347 0.84565526 1.6099396 -0.592187 2.9171548 6.121479 4.1028156 -0.2984401 -3.8297668 -1.6291733 0.8271502 1.9597697 -2.1269138 0.91383255 5.55651 -0.67188597 -1.876845 -1.3573895 -1.3183489 7.0235715 -5.0833697 -5.09898 -4.015183 4.505994 -0.63898796 2.4100564 1.053776 2.684615 -0.36619642 1.0067133 -0.09395601 -1.7121316 4.4945154 0.23607542 -6.727297 -5.894795 -0.2568769 -0.3206733 -2.2254906 -0.035522837 5.8584185 -2.2867289 -2.8411467 -2.1562371 -1.4838122 -1.8789685 4.777585 1.2314053 -2.221317 3.4390144 2.4236703 2.764048 0.9444885 -6.7141557 -1.273736 2.6623902 -4.539323 -3.3962107 1.3079782 0.29902607 1.8184592 -2.7915878 4.906908 -0.9362382 3.5707328 -3.7041008 1.1315993 2.5985472 -1.0344269 -1.5147038 8.12892 7.502899 -1.8503356 -4.820299 0.07265951 1.9099061 0.3262513 -1.7113957 -0.5783717 0.7220827 3.932353 -5.998782 -3.3829877 -0.89355177 5.1152654 0.4417421 3.7697194 -7.670428 10.036888 -2.77786 -1.4431037 -9.137834 -2.28662 -1.7078373 6.3217773 4.8075423	3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid 4-phosphate is an aldooctose phosphate that is the 4-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
9548882	3.0931551 7.55496 -0.56048805 -3.6348445 -0.13972437 -6.8430943 -3.4716253 3.1725929 -2.3514063 4.3536267 2.7589574 -6.2108445 -1.8642902 3.620045 0.39733815 0.01600568 4.049075 0.7548205 -11.970426 4.4052224 -4.936922 -7.7848535 -2.6675875 -8.343523 -5.123702 6.4634147 3.3255305 9.332762 -2.2761276 -5.0997066 0.16300213 -3.4376366 -0.3971079 7.1709476 9.973079 3.8093383 -2.5808604 7.9903216 -3.0528512 2.8926427 -4.1611757 -2.7822504 2.5710251 0.5956281 -7.8253665 0.16742842 -0.69639635 3.0116036 -0.3293469 7.005875 5.035727 0.93903005 5.7946897 3.2285054 3.7529817 -2.2037756 0.68664896 2.2761037 -0.024862185 -3.478395 1.9593923 -8.128529 1.9707434 9.890341 0.93794376 -2.8278532 1.3328297 1.0626364 1.8464109 -5.9229026 1.5113859 2.864695 -6.221202 2.4561706 0.72223353 -1.0052235 -5.0502114 7.003716 2.0713246 1.2137935 -5.2467484 -3.4972715 1.2729211 6.0453787 2.3379614 -3.546047 2.0586352 0.061541192 8.778881 -4.8520527 2.0306149 2.4919086 4.1797705 -0.8616458 -0.4643113 1.6514837 0.14914599 -0.6438741 0.5067112 0.0008285567 4.559452 0.18601833 -6.4201717 -2.905686 0.17175108 4.6827064 -3.5095255 2.005801 1.2514523 7.2354283 -5.89483 0.39161947 -4.092953 -2.350007 3.494468 -3.7218072 -2.262087 5.43619 5.1443577 6.4824967 7.2049627 2.4577386 -5.0003147 -0.4788138 4.4213333 -11.712329 7.530914 8.229601 -5.6047797 5.082009 6.6896596 -1.3464516 -6.790039 3.4595776 8.983256 -1.5212895 3.4473026 2.090713 11.017593 3.4656544 -3.1613948 0.70908034 0.85784006 5.668157 8.626255 -8.978651 -5.1131597 8.281818 -6.656244 2.3934815 1.9395809 -0.0067351013 -8.740226 2.324795 -2.191954 1.4576632 7.137187 8.650032 11.630467 -3.5848973 -11.549197 2.1060286 -3.4641733 -4.5545945 2.275949 -0.7936043 9.279483 6.6307163 -5.4083743 3.2662232 1.0135162 7.9610944 0.9496434 0.73684335 -2.0219233 0.54502183 10.066706 6.9048505 -5.6762924 -5.138486 0.48718625 0.63037544 -8.210609 1.5146523 5.901026 2.0669942 -1.6623005 -3.9908211 4.188327 5.745138 4.7240734 9.272105 0.21676768 -2.0941179 0.61935854 5.2923203 3.6506422 4.269635 4.2424 1.8019172 -0.4239057 0.08744289 2.8491883 3.4651537 2.6072907 -3.0703955 0.18847486 -2.7274766 1.8339225 1.1749969 1.2806098 1.1983486 1.7492492 -6.757091 1.8249176 0.9261255 -2.9871035 -4.2815022 3.674165 -4.434291 -0.8477455 2.0267212 -2.9451492 5.9862294 -10.670445 -1.1509932 -6.9118843 2.6025507 -2.892361 3.917802 2.7994637 0.083361045 -0.86316925 -1.9976103 0.4680827 -0.5041093 8.467799 -0.22555278 -5.1671476 -4.5428095 -2.5192776 -1.9483974 0.5506981 -0.858744 4.3979416 1.4253156 -0.95504147 -1.4564438 -3.451712 1.9882276 6.6549716 1.1297101 -3.3176332 3.9797616 3.0371206 -1.2383584 7.0739965 -5.3941164 -7.121292 -1.9469805 0.40907475 -4.4525957 -2.2959938 -2.4060783 2.043795 1.1930203 5.063443 -4.496523 6.763574 -2.0932245 -3.1326377 -0.2558341 0.63485336 0.22228147 4.03229 7.909324 -1.8352468 -3.7681177 3.2798305 -3.0332792 -4.2367654 -0.06753016 0.3150636 -0.15083674 5.6802135 -1.5426658 -2.5245738 -2.188107 7.1585326 3.28716 3.9742398 -1.9009213 9.369755 -1.7429247 0.3196059 -8.614662 3.0249982 -1.1214551 4.356624 4.361399	2,3-dinor-8-epi-prostaglandin F1alpha is a prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and having inverted stereochemistry at the 8-position. It derives from a prostaglandin F1alpha.
68109	0.9855046 3.3459468 -1.8979998 -0.9021234 -0.6869301 -2.325546 -4.8008394 1.0964907 -2.6097665 1.2279091 2.4551241 -2.967421 -0.4317383 5.317661 0.7541826 -0.2112161 3.1003144 1.2210326 -1.3606336 2.6722646 -2.5802534 1.9294364 -2.5541883 -2.266656 -0.05349654 -0.38148543 -0.78184634 4.991549 -0.89609206 -1.6977218 0.23384 -0.82348764 0.86093235 1.5575793 0.78203845 0.18719384 2.1078982 0.19063123 -1.1960933 -0.98135954 -1.9867983 0.9906033 3.022912 -1.2044375 -0.85909367 -1.2190127 3.6204808 -2.6846056 -0.09688809 -0.49019593 2.3071525 -0.8846293 0.61852235 -0.36767575 -2.7830439 0.1030163 -1.2380403 -1.1397556 -3.0666811 -0.6159266 1.1051414 -0.11607186 -1.5599724 1.648441 0.39350802 1.1031663 -1.6405097 0.8805276 -0.8754685 0.78902465 -0.524075 1.1144131 0.272497 -1.035455 0.93148375 -1.7377216 -0.8134723 4.437818 3.7238748 3.6270041 0.69382584 -1.4866372 -0.30668563 2.6213644 -0.15853947 -2.1814203 1.4692365 -2.7056124 6.190767 -2.8487816 -0.14842708 -3.1866896 -0.91466093 0.3169858 -1.2354345 3.349663 -2.4995933 -0.03159053 -3.4321938 0.7000003 -1.336351 -3.5622485 -2.7886214 -0.07999726 1.5349549 1.2305228 -0.3786596 -2.4915411 -1.060955 1.8880682 -0.23404355 -1.7738731 -0.9039241 -1.2776297 4.764634 -2.533207 0.7673144 0.9823884 1.652915 2.8561418 -0.4346888 0.016499765 -1.7536879 1.0413326 4.3502183 -3.768694 2.8910446 2.822541 1.0637485 2.3234324 2.181082 0.3831307 -5.3797674 1.8629459 3.6102755 1.8816129 0.5537509 -0.8861694 -0.081693225 2.6320326 -1.2399263 0.45733106 1.3373246 1.9950321 3.2384033 -1.2369101 -2.341863 2.3228042 -1.880024 1.4798601 2.8497398 -3.5114708 -4.862436 0.38116163 -1.522053 -1.4756823 0.40538132 0.14068943 1.1009436 -2.924026 -0.631477 -0.6011475 -4.9801307 -2.0125043 -0.3023906 -2.5083792 4.60645 2.1794786 -1.1117305 -2.2857172 -1.5775996 -0.91731596 3.2945752 0.17250381 1.0549638 -1.4421818 -0.5650789 1.2348063 -3.4697623 1.1993674 4.1300325 0.6872845 -1.9697737 -0.7507383 2.677692 -0.9374646 -2.0598922 2.307042 -2.3889582 1.4800508 4.134967 -1.3413574 1.1701667 -1.5579708 -2.885861 -0.4675169 1.1912026 -0.5365148 -0.10784068 1.4304506 3.937254 -3.7457256 0.9749484 0.60337204 1.664985 2.198875 1.6098611 -1.6249076 1.5214379 2.4397647 0.3528964 2.074753 0.24620551 1.9225404 2.5356193 0.57082593 0.21087536 -0.9477226 -2.5119607 -0.57511985 3.524497 -5.3572636 -2.590261 -3.6729758 -2.8949962 -0.81829554 1.7511269 -2.2520254 -0.057487056 -0.9221251 0.62739384 2.2553477 2.2512455 -0.2789333 0.065039046 0.7289529 -1.5290498 0.62433445 0.28972727 -0.99633074 -1.2248634 -4.679627 -3.800487 0.7725715 -2.6826048 -1.0734087 2.3422322 1.0225067 -2.7700667 0.46842012 2.1049213 4.3733344 3.6672902 -0.97570497 -2.3559527 0.7539978 2.3720002 -2.0163536 0.0037170872 -3.88576 -1.7186952 0.033371747 -3.7051399 1.3734502 -4.5860457 -1.6672053 -1.8506632 -0.12576184 1.5545493 3.1152158 1.1713283 -1.8167843 -0.1138728 4.822977 5.0035906 -3.332979 0.16405505 1.3154789 -3.110745 -2.4119132 -5.161215 -2.7235887 -3.7305105 2.939784 1.2200974 -2.441144 0.89743185 -0.84331346 1.6335938 0.23296869 0.40794075 0.039162345 4.4071097 -1.5864228 0.72280794 -3.2849169 0.37075278 -0.15879238 -0.42253688 2.4641817	N-methyl-1,2,3,4-tetrahydroquinoline is a tertiary amine consisting of 1,2,3,4-tetrahydroquinoline having an N-methyl substituent. It is a member of quinolines and a tertiary amine.
636374	3.1802232 8.069884 -2.9455628 -2.5277529 -6.7983303 -9.718615 -5.944661 0.009069623 1.8946831 11.295811 8.509397 -6.4088845 -1.7052402 7.3904552 2.8629055 0.40059352 12.124832 -1.8178229 -16.78683 7.1047783 -6.420877 -15.547144 -6.997745 -0.32498023 -7.3082027 1.3525488 -0.6838417 14.604446 -0.6013212 -11.474673 -1.3663515 -4.1412582 -2.320664 9.202284 10.165553 2.8351998 -2.7654827 9.875318 -4.50479 1.7574205 -7.073665 5.8207574 10.0546465 -7.385536 -3.7159135 -4.193011 1.3000883 -1.6742312 -4.0039396 8.375486 10.731758 -5.375171 9.076091 1.6611254 6.3174734 6.510224 -1.572767 2.7891378 -4.62578 -1.3521637 8.278196 -6.8740306 -3.4325178 13.261873 -4.5031962 -1.0592617 5.7308044 5.883869 3.3198671 -1.9173172 -5.1101446 4.380002 -11.684945 2.4867704 3.9462445 -4.7580576 -6.2065945 9.5201645 4.978161 7.758125 -3.605342 -3.264859 -1.8393763 8.938431 2.5107074 -7.612574 6.0018363 -0.7562908 14.951943 -4.4464765 3.4793186 1.0496644 -1.328496 3.6055348 -4.2373385 8.148213 4.1383963 1.0674295 -2.6673687 -6.140098 2.0101042 -8.914792 -10.338649 -2.6147969 3.9743264 3.356574 -4.7337184 -10.910463 -6.176574 12.878662 -10.6114435 -0.65344995 -0.95210576 -1.4273583 8.056507 -2.2962358 0.10580587 2.2042394 4.802766 5.8883505 5.0397635 -0.079709075 -6.504038 -3.4571793 9.969735 -15.315366 13.562009 8.766853 -2.8009171 12.272698 8.854454 1.4566802 -12.935447 8.668432 13.548142 5.6351438 5.3505454 3.714365 12.075544 10.16946 -5.883269 0.9480778 -3.8438163 2.6087928 7.681083 -11.182834 -8.064306 6.234886 -5.3753114 0.7904984 -0.419418 -2.4240954 -10.527524 0.5476813 2.8980863 -0.6355237 11.411261 6.304296 9.078306 -5.023898 -10.508007 2.3520024 -8.595766 -4.6643085 -7.7328925 -3.9520807 16.810398 6.709338 -17.137245 -0.993721 4.4907303 9.441914 3.6097722 3.9652355 -0.8969743 -5.703534 7.8615394 11.183273 -4.4746723 0.26962656 -0.71776885 6.12978 -12.33957 -0.99354166 5.074745 0.670811 -10.643225 6.7029557 1.8586097 3.0412557 8.934553 8.817554 5.470075 -3.9604745 3.7845862 -0.6074784 12.92178 3.1388993 0.50131524 3.654699 -2.0024037 -4.447697 4.3712907 9.230682 4.858046 4.898736 5.0528574 -0.0037685782 3.614558 8.478935 -2.058452 1.7871047 -0.69493735 -8.56754 5.16096 2.2232583 -4.531563 -2.919906 1.8944005 1.1795708 2.8308988 -4.6585894 -5.1443257 3.4092414 -7.615784 -5.2761645 -1.9613497 2.7452009 1.045208 2.6645296 7.393376 5.6248474 2.602328 -6.3487334 1.2293454 5.8803706 6.910766 -1.903427 -6.7330914 -10.137181 -3.555934 2.0963202 -4.032513 4.925356 -4.9914813 -6.6747074 2.010188 4.1422315 -4.7591343 -6.5183477 5.3801913 1.7618604 -5.3565054 -0.31260854 0.8403421 3.9356349 4.9000964 -1.4559641 2.0039642 1.0453079 -3.8442504 -0.7612783 -4.4482102 -0.70146394 -2.4254878 -4.5952325 0.8874638 -3.6219215 4.294747 -4.0272665 0.24454951 -2.176197 -1.6588037 8.269647 11.443102 -0.87869775 -3.1186662 -0.9437263 0.28157336 -4.810207 -10.624942 -4.3227863 -1.0305841 4.735321 3.4505737 -4.403975 -6.152403 -1.5568999 8.217564 3.6969395 5.219939 -1.9596682 15.663881 -0.5765391 -1.4301059 -11.679532 5.716167 -1.2473952 2.9923966 8.218978	Alclometasone dipropionate is a prednisolone compound having an alpha-chloro substituent at the 7-position, an alpha-methyl substituent at the 16-position and O-propanoyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, an 11beta-hydroxy steroid, a glucocorticoid, a steroid ester, a propanoate ester, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a prednisolone.
64727	2.316422 7.583924 -2.8918366 -3.7911227 -2.099127 -9.828765 -6.4319534 2.9489565 -0.94448906 7.236209 1.3320043 -7.820029 -2.3567796 6.6397448 2.0538082 -0.5665123 2.5132027 -0.9539564 -13.45811 6.7138944 -8.4664755 -11.989214 -3.807072 -6.1196656 -5.4145665 2.6883323 2.1800966 10.987084 -2.2515707 -8.002764 1.701294 -5.519393 -4.216404 7.0080457 9.970721 1.8810918 -2.0560222 8.941437 -4.46684 2.3521307 -4.3752203 2.9166079 3.5911732 -2.4979377 -6.296081 -5.504978 -0.44802463 1.2925717 1.0661029 10.963758 7.378207 -1.5655162 6.795672 0.5693244 5.6779847 -0.6427206 0.2365925 2.2061157 -2.7727594 -2.0852337 3.5724635 -9.491011 2.6817632 11.980019 -1.5979322 -0.69016457 4.3813457 4.418054 2.3484654 -2.230277 -1.4841459 6.2883067 -9.741614 1.5953008 -0.88385844 -2.4023454 -6.8366685 8.118634 3.1521251 7.6233935 -7.336206 -0.55579865 2.7161613 6.0172205 3.6907349 -8.151615 4.857338 -1.0799329 12.67134 -4.01746 -0.5315198 2.222351 0.88074374 0.52849185 -1.3397654 4.249938 -0.6834195 1.0789965 -2.26092 -3.5371692 3.0922503 -3.8074355 -8.199293 -3.8835845 4.077317 1.2745553 -4.224146 -2.9895186 -3.7548597 6.705882 -5.1011887 -3.0581834 -5.724557 -0.7041398 5.2362065 -3.322195 1.8131051 6.06268 5.581897 4.7599277 5.453214 1.5051466 -6.1711774 -1.5313568 5.109345 -11.337203 13.550223 8.178653 -5.954167 4.13432 11.3937845 1.7493633 -10.078051 6.784097 10.3363 -0.32901132 0.5436668 2.7158475 9.975253 4.8771677 -4.732712 -1.635993 -4.2090445 4.1313605 9.851551 -9.3166 -2.2819943 5.4319124 -7.2270284 3.0856555 1.6589775 -2.2344198 -13.293827 3.6464403 -0.7241083 -0.78466064 9.927802 8.124039 9.79448 -4.119738 -11.631732 1.64428 -3.3931773 -5.594042 1.6502998 -2.9448261 12.746293 6.190609 -9.582262 1.3465829 1.3674954 10.081323 1.8885412 3.5210047 -2.8210437 -2.0967712 7.689117 10.169116 -5.07466 -7.4656315 3.0620737 1.7495577 -8.553476 -0.6588669 5.7964034 -1.8082339 -7.9509697 2.171247 5.3655434 6.8917165 5.715946 9.280007 -1.1750902 -0.41724333 1.3919722 0.673733 5.509179 3.2989268 2.1567595 4.2081394 -0.94707716 -4.3766055 3.5165694 7.893192 2.648726 -0.5964302 2.854903 -2.6089857 4.2928677 5.116997 3.045373 0.37960374 0.472731 -5.145649 -1.372888 3.0874603 -3.6289406 -3.0398605 2.9433944 -6.8878083 -0.7999769 -1.045047 -2.481819 5.181273 -12.435015 -3.3716776 -7.3076572 4.6705985 -2.0966892 4.359135 5.300395 4.6070814 1.140055 -5.9984164 3.6371849 0.9009646 9.014097 -0.47093433 -6.308391 -6.2355423 -3.293941 -0.30089664 -0.08503224 -0.7587744 4.683185 -1.947469 -2.6067147 -1.8804715 -6.1033134 -4.998002 6.6331196 4.5791893 -3.4013696 4.2418647 1.1520938 0.5839078 7.2337613 -5.6830263 -2.2958136 1.8975805 -1.660028 -3.3520098 -3.5623212 -3.681655 -1.3308114 1.5341552 2.128635 -4.121676 5.5571923 -0.83941203 0.34233096 -3.3206913 -1.6367719 0.4695887 7.5242615 -0.023183707 -0.38493168 -2.8644662 1.9341686 -3.2005973 -8.013187 -0.70372564 1.3083287 5.0722065 6.49304 -4.459306 -3.0012212 -1.341256 5.634187 1.1913674 2.280318 -1.900011 11.484003 -4.8763366 -3.4135573 -14.274755 2.383636 -2.2157288 0.7347903 7.9482355	Mevinolinic acid is a polyketide obtained by hydrolysis of the pyranone ring of lovastatin. It has a role as an Aspergillus metabolite, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, a teratogenic agent and a drug metabolite. It is a carbobicyclic compound, a dihydroxy monocarboxylic acid, a polyketide and a fatty acid ester. It derives from a lovastatin and a (S)-2-methylbutyric acid. It is a conjugate acid of a mevinolinate.
10261389	-0.97175974 2.3078125 -0.11650291 -3.26887 -2.04182 -4.256294 0.7838429 1.9356468 -1.0848105 1.260727 0.81154984 -3.940604 -0.5119431 -0.45468292 -0.810737 -1.5349077 1.2044053 -0.55443674 -4.52352 2.4838593 -2.465496 -3.2146852 -1.6480116 -3.9947605 -1.1038693 1.0660058 1.4455441 2.2552574 -1.5413387 -3.1729758 -1.0202744 -1.9726961 0.61523116 3.4726 1.9976882 3.0323694 -1.1949275 3.934185 0.37526044 3.734532 -1.913753 0.12909655 -0.08901547 -1.2274252 -3.9912887 0.68249005 -0.39270598 2.1823328 -1.6121542 3.7280734 2.04943 1.241271 1.0217035 2.6379046 2.1601632 0.17205541 0.51216716 0.7833072 0.21304923 -1.5858407 -0.048047543 -3.4782226 2.3033001 3.701478 -2.3326824 1.7324576 2.451429 0.3177693 1.508401 0.38380873 1.4112958 2.9526858 -2.3218272 -0.008147744 -1.7087686 -1.6272854 -2.1891048 1.6662719 0.2245327 1.681078 -2.9630296 -2.2990165 -0.6107875 2.3506346 2.0520387 -1.9467307 -0.18449298 2.7225504 3.5575833 -0.03425309 -0.17510986 0.37214762 0.22834298 1.8116746 0.08650908 1.2167727 0.23333138 -0.4054765 -1.6682009 -0.17824668 1.6876235 0.158499 -3.0642288 -2.8687215 -1.6827159 -0.010230355 -2.5679564 1.3310796 0.09431683 1.5984701 -1.2548603 -0.8980601 -2.585301 -0.7130219 0.11328316 -1.3174386 0.24461283 2.4769719 1.0139458 3.1992888 1.3392919 1.4049159 -2.9607942 -1.0197678 0.073988274 -2.0860572 3.340038 4.2920203 -1.7972693 0.36648655 2.901376 0.6493784 -3.0060885 1.8688655 3.8723245 0.23265718 -0.5049107 0.53557724 8.1728115 -0.05970218 -2.2543836 0.28173113 0.6689588 3.5019271 5.267367 -5.96718 -2.010332 2.8328204 -2.1408975 1.7783273 0.54308856 -0.9375377 -4.7014847 1.3124313 0.5614378 0.86105543 4.7175117 3.3111258 4.5724425 -0.6759628 -5.0927825 0.61713046 -0.7742155 -2.568355 0.25700617 -2.574741 5.737241 1.9680847 -2.4878206 1.5417846 0.5381652 2.4505742 1.8092383 0.4139509 -1.1659126 -0.54031736 6.2463884 4.0607104 -3.3702338 -3.9031126 1.7678465 -2.1872718 -3.802352 1.9115009 3.0800147 1.6945139 -1.5353053 0.536745 1.7920816 2.2048166 3.787771 3.8737097 0.80038404 -1.5414104 -1.3020303 0.7490508 2.7391155 2.043973 0.9404347 -0.9602002 -3.140895 0.15240891 1.4473058 3.3111541 -0.43413633 -1.9475796 1.0562695 0.3615094 1.8483255 2.1526833 0.80863744 1.0698278 -0.11574621 -1.8340335 2.517779 -0.36967272 -3.4690173 -0.95089793 4.5027966 -0.79763985 -1.0476776 2.6696436 -2.8107471 3.6992662 -5.228404 0.15246648 -1.7870709 3.5426598 -2.3937078 1.9185573 1.0155153 1.0377058 -2.689591 -1.5012798 0.5144376 0.2736447 2.6867867 0.14750913 -2.788405 -0.9732848 -0.21241517 -0.14926404 -0.58555037 -0.33499935 1.7633295 -2.097222 -0.8330121 -0.8895327 -2.4083047 0.3140811 3.7393706 1.141244 -1.5197045 1.3189073 -0.13370265 -1.3017225 3.21578 -2.3065093 -0.5898808 -0.38890383 -0.10339779 -3.7307782 0.5747746 -0.3740787 0.07401234 0.70883894 2.4575605 -0.89597964 2.1559918 -2.9439838 -1.2335168 0.7522068 1.6675992 2.0989769 3.1960416 2.6682985 -1.7257378 -1.6603329 -0.87850094 -1.0915797 -3.3340545 0.90103614 1.2002742 -0.7131537 2.9728415 -1.2900653 0.031610586 -0.1062526 3.1312711 0.5979779 4.66795 -1.7377568 3.2834766 -2.0840015 -0.76966584 -4.1430864 0.23561142 -0.7378568 3.888565 2.6462715	2-hydroxymethylglutaric acid is the 2-hydroxymethyl derivative of glutaric acid. It derives from a glutaric acid. It is a conjugate acid of a 2-hydroxymethylglutarate.
5055	-0.9544024 1.6579008 -0.27736378 -2.0955594 -0.2677113 -4.701723 -2.3756423 1.0205343 -1.2647097 0.9174813 3.204096 -2.4710746 1.1041799 3.1511064 2.7598484 -0.83873534 1.0790446 -0.5449693 -4.998676 1.7637748 -1.2205925 -2.6633759 0.016635716 -3.2455168 0.08370334 -1.4821734 -0.2523877 3.7843266 -1.0787457 -2.1636682 -0.47254255 -1.101792 0.95224035 1.6123538 -0.06304498 1.8542328 0.5256081 1.66771 0.853844 -0.5420235 -1.3517115 2.7333472 0.7945753 -3.1580825 -0.23868173 -1.4383732 3.1907957 -1.0935574 0.74350864 2.8775208 3.9504023 -0.1731016 1.3211079 1.5837581 -0.18772712 0.1530485 -2.2929082 -2.1996863 -1.9997742 -0.30412796 -1.2339988 -0.26079932 -0.35638282 0.9776548 -1.0189203 0.9106722 0.56299365 -1.3979886 -0.5020939 1.7712294 1.4315798 2.0398405 -1.6720065 1.3239852 -1.6285884 -1.7156656 -4.027139 3.2747178 2.6335745 2.7505913 0.19538906 -1.9231617 -0.44741455 0.15151218 0.10862422 -1.4450014 0.67888975 -1.3001034 4.4031234 -0.87058705 -0.9791167 -3.0718122 -0.27718464 1.2505261 0.46026808 -0.023671761 1.4966853 0.11182281 -2.5756552 -0.80262756 0.045718163 -2.5604806 -3.056239 -1.3675561 0.8954314 1.0427771 -0.9944192 -3.5476818 0.9748065 0.8411381 -1.3334111 -2.5585186 -2.2001457 -0.56679475 3.0590336 -1.8786045 1.8028592 0.86693776 0.5285203 2.6856499 0.4004206 -0.20591676 -1.0416155 -1.3092303 3.6429083 -4.3834805 2.5243747 3.7549229 -0.22990909 1.0613652 2.079404 0.41547224 -4.496237 0.6262344 3.7443163 2.6356852 -1.2444241 -1.3248966 2.4939024 2.9045966 -1.8734082 -0.48704612 -1.5616875 1.9389565 5.6706524 -5.078712 -0.37335408 0.25571257 -2.7164862 0.9381182 3.697408 -1.7683163 -6.36917 1.0882802 -0.05173202 0.9832662 2.1827078 0.075764336 1.6137335 -3.9317043 -2.4517508 -0.0049376157 -1.0671656 -2.2180295 2.3599942 -1.4463676 5.47171 3.1885686 -2.8048773 -1.5853539 0.71728814 1.4803009 2.8371193 0.76075256 1.1512529 -2.130806 2.7386785 1.5766232 -3.1951516 -0.2905693 2.8704355 0.088768594 -4.456361 -0.35746926 1.2411956 -0.10043316 -4.030702 1.4991469 -1.4941344 0.8989999 3.3598144 -0.08126512 0.924209 -0.5760859 -2.182466 -1.2089806 3.1366937 0.101559274 -0.62266654 -0.26105836 -0.1672819 -3.9967058 1.1682215 1.8747207 -0.4252965 -0.59073603 0.18529105 0.13481522 2.750035 1.9845475 -0.68799335 2.2239318 0.12633249 -0.4357049 2.4126966 1.213945 -1.6624186 1.1522149 0.61571586 -0.7886719 0.8857209 -2.6122918 -3.6874928 -0.95845616 -3.2518513 0.3590736 2.7976327 -0.054891527 -0.2047571 -0.98428154 1.8391244 4.6233435 0.6567156 -1.5621897 -1.3899059 0.8706856 -1.1337245 -0.020157699 -0.48054937 -1.3505538 0.3335573 -0.22356668 -0.8076107 -0.028562665 -0.3727343 -1.5109401 1.4793026 0.13926488 -1.8750956 0.95922863 0.2760417 3.0426261 0.90602285 -0.18767808 -2.0962822 -0.25521517 0.8310583 -1.7881014 0.24029431 -2.1245096 -0.24325524 -1.9423505 -2.5328538 0.8114692 -3.9301686 0.010592952 -1.5524899 0.99818504 0.6699559 1.5537198 0.7501906 -1.8145074 0.5983655 5.362112 4.217479 -2.2070928 1.0929587 1.7324277 0.6347362 -0.232654 -4.1531076 -3.370663 -2.4934123 2.4340885 2.0842621 -1.7522013 2.9042897 -0.8606353 2.9737341 0.67437226 2.2250638 1.0352235 3.4259171 -1.3485124 0.7964775 -3.3273163 0.54719853 -0.8431804 1.0149713 1.9093225	Resorcinol monoacetate is a member of the class of phenols that is resorcinol in which one of the phenolic hydroxy groups has been converted into its acetate ester. It has keratolytic properties and has been used for the treatment of acne. It has a role as an antibacterial agent and a dermatologic drug. It is a member of phenols and a member of phenyl acetates. It derives from a resorcinol.
53355688	4.490772 6.3231516 -0.6604512 -4.7522235 -6.319781 -7.9938846 -5.3858376 -0.99142194 1.9604048 10.890751 5.1576023 -8.959599 -3.112367 12.192893 2.9822574 1.6991805 9.983356 -5.1479535 -12.127719 7.360754 -9.698915 -13.030726 -11.576866 -3.7109852 -11.12875 3.8223429 1.9314561 17.746576 -0.33672124 -7.8404207 1.9545423 -0.5331278 -3.4327312 7.740118 15.492402 0.13291588 -3.0531301 6.017628 -6.7766576 1.9874779 -6.740507 1.4199129 12.705838 -0.68617415 -4.0023274 -4.2565293 3.4009247 0.022644341 -2.5920472 9.656655 8.628115 -5.5332136 8.201121 -0.6609183 5.7995706 5.6490154 1.4508423 9.010746 -0.8535538 -1.0403845 5.581272 -10.236671 -1.492959 14.839695 -4.872404 -1.5783291 4.609786 4.342267 3.56989 -5.2589936 -5.3912883 5.937754 -9.245072 -1.3397547 2.8229737 -6.552226 -6.3889923 12.268792 3.6891375 5.4834538 -6.915323 -1.4465082 -1.3118181 8.064599 4.852499 -6.852002 6.6017237 -4.3543515 14.967832 -4.01967 2.3158894 -1.2932999 -1.9540119 2.8987365 -2.0760894 5.460364 1.2084165 3.175167 -4.431002 -2.7806838 3.6826885 -7.9661856 -9.804309 0.03339106 5.592832 4.612352 -9.228465 -5.328824 -3.358058 7.9901953 -9.461304 2.2052073 1.9124336 0.21148579 6.835746 -7.2166452 -1.397449 0.6724261 8.442131 9.308558 5.0662694 4.1108103 -5.0782423 -2.014063 6.2744513 -13.875549 11.010127 7.1205573 -7.4498363 6.704967 5.3261294 1.0386503 -12.653976 3.912891 11.763182 2.503606 3.6733298 2.4119303 13.61419 7.9396176 -8.832484 2.0145226 0.8445643 6.4646187 6.1383057 -10.410886 -6.530516 7.824285 -8.963887 1.8394315 -2.9902525 -1.602223 -10.409725 5.75596 6.483178 -2.828272 8.383915 8.252751 10.245845 -5.3717885 -9.473876 3.1425166 -5.2277913 -5.2703567 -10.06123 -2.275892 12.170135 4.120011 -6.7701316 -1.5111067 0.6430999 7.3826766 1.3098159 2.0853977 -3.8105724 -4.150732 3.5583057 10.904146 -4.192356 -1.4589404 -2.6842408 4.9680295 -7.800314 -0.8886383 7.2079225 -0.5106962 -3.8574514 0.058187112 3.915306 4.705565 8.564298 10.3122225 4.094094 -5.9444923 2.644925 1.8541414 7.4916673 1.7722006 3.7647274 4.576676 3.585493 0.47527182 8.616667 11.220895 3.545548 3.287687 3.4638188 -1.5802749 3.120349 7.046342 1.6641144 -1.258653 -8.067307 -7.204479 0.18286145 4.0575986 -0.3855302 -2.5340848 2.564604 -0.61126405 4.239966 -4.549105 -3.825418 3.6120996 -3.967627 -7.7507896 -6.334206 3.9279883 -1.1810567 8.039366 0.5124569 0.52444243 4.5869007 -3.3243275 4.6015863 2.4844286 5.949945 1.098307 -2.5238311 -9.952902 -6.986378 -0.5510005 -2.5237586 0.7885384 -1.6534274 0.89241326 -2.4432003 3.4354978 -4.0703416 -5.95148 4.73485 2.1759458 -3.3582253 4.096243 2.7842286 7.696098 6.371837 -7.1546803 -0.25395107 3.421535 -7.638889 0.34281605 -5.0257664 -1.2018747 -3.491273 -1.8685769 5.1217165 -1.8110306 7.7592516 -1.8531361 -2.7015445 -2.3192856 -4.1311603 6.323634 9.482356 0.58956075 -1.0023972 -0.7004167 0.00522935 -5.9751105 -11.276567 -1.619797 0.29820335 1.6286091 3.1160107 -8.770278 -12.815893 -2.3981967 11.597256 5.011792 5.81318 -1.6348298 15.448651 -0.1890424 -4.043598 -16.129553 0.5812591 -3.7746623 2.836187 7.343794	Fruticoside A is a 3beta-hydroxy steroid that is 4-methylergosta-7,24(28)-dien-3-ol substituted by additional hydroxy groups at positions 2 and 21 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa and exhibits cytotoxic activity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a 3beta-hydroxy steroid, a 21-hydroxy steroid and a triol.
86289505	-5.3344913 14.546727 8.039492 -0.88536125 1.2560077 -39.92086 4.5794177 -1.6012654 24.516842 8.400622 -1.739331 -10.167885 -20.384405 15.413697 10.852689 -5.2075357 11.26093 -17.280893 -48.71419 22.699526 -11.707265 -29.758698 -21.915588 -9.351325 -18.498585 4.9328837 4.082789 12.102086 3.6374083 -11.351168 4.8936014 -3.266284 5.8465056 17.439133 35.00923 -0.90714425 -10.508715 20.149874 4.059155 -0.21124896 -22.768108 7.3585114 -4.457113 2.0219276 -5.55225 0.035201907 -2.2272193 14.048311 -1.583589 42.277855 13.805702 -6.368788 20.20112 1.6910732 30.585878 1.0281906 -8.521885 19.482868 -7.843339 -3.8216386 8.242627 -14.739691 1.3593352 11.208981 -11.848759 -0.87306523 8.213923 9.032504 -2.0975308 -16.008163 1.099823 9.145693 -19.705395 9.290123 0.7365185 -13.669915 -33.70253 22.98588 -1.915019 4.905709 -18.183016 -13.954119 -10.389179 5.6991277 10.6988325 -3.99518 18.333376 4.7464705 15.172166 -7.182173 -2.3993838 -1.0501056 -1.3467829 5.6539416 -3.287236 -10.343695 16.459194 6.693393 1.00431 -7.660017 19.248892 -2.2032294 -27.156757 -0.59443694 19.459665 9.145457 -1.8105247 3.3622415 3.1841815 8.849041 -14.692597 13.132304 9.111617 -4.5240483 29.28828 -19.472 -8.621101 10.078963 20.785458 15.804027 19.018913 7.0179453 -23.112888 -7.3502464 12.41897 -39.378326 31.982605 15.367269 -25.627356 15.618832 -0.6836538 7.6860776 -24.050686 32.588345 42.720634 9.5763855 10.817259 -7.1569695 29.57604 27.515524 -17.271254 -0.08657733 7.866578 7.9145446 43.47015 -13.425338 -16.015038 31.786879 -25.720562 4.6449213 18.195253 8.517502 -18.853771 7.6544523 -0.63372636 11.755806 36.863388 19.503866 38.703785 -9.066722 -35.948757 2.7241132 -16.682156 -0.6446826 11.546509 -4.8130236 56.343834 14.989063 -21.306536 -0.7708083 16.13817 22.818361 15.74293 -4.692615 -6.6088676 1.7284936 24.163883 24.179302 -5.766462 -3.2343073 -22.35715 4.674974 -19.72887 -0.050569095 1.7242068 -8.362627 6.603662 -16.5009 6.900008 -2.306957 12.662404 10.800838 4.732924 14.0117 2.018907 14.62404 3.247589 1.7387332 4.18029 4.648938 2.9441867 -2.4727402 11.188233 27.018116 11.030768 -1.7059594 -5.6896324 1.5854903 -0.80936164 16.373667 4.248923 -5.2100015 -15.94529 -8.286148 -11.015185 16.438677 -3.5033932 1.0981826 9.118415 -12.938913 -5.006375 -3.291342 -0.15260994 19.009684 -7.8788757 -20.037916 -19.433664 5.626557 10.114735 8.927105 0.69089663 5.186992 6.3561983 3.8432276 -5.5357633 2.2923176 22.154692 -1.7025108 -27.737175 -12.434487 -7.472112 -3.3159 -1.780654 -4.083485 17.204895 5.590655 3.3327243 -14.256273 -4.900158 -5.0731964 6.8342853 6.5187616 -13.706839 12.010671 14.021449 17.213694 -0.10337685 -29.516895 -13.22156 8.518758 -15.510544 -12.188064 5.1893497 -2.1000264 3.9491892 -8.15564 14.316545 10.46313 19.726837 -3.429843 2.2835479 0.6731025 1.7724328 1.4183637 30.670378 28.174496 -2.8859713 -13.588753 14.273718 12.90476 1.3131697 -6.66806 4.2055163 0.78443503 19.563892 -17.80197 -12.423869 -8.933017 24.672401 7.2842255 8.295133 -11.562255 34.553852 -3.1202748 8.53969 -29.114933 -4.661058 -8.136742 16.144218 7.2678704	Alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-Galp is a branched amino pentasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as a carbohydrate allergen. It is an amino pentasaccharide and a glucosamine oligosaccharide.
439784	-2.035879 3.512247 -2.5882645 -2.5835037 0.58071375 -7.2285423 -5.4607363 1.3301338 -1.8043414 1.602723 6.6303935 -7.5317726 1.0156325 10.57892 5.4600472 0.7826842 4.1092677 0.9657525 -10.244641 5.017579 -2.1128995 -4.9550676 -0.7777345 -5.664399 0.5908816 -0.3806328 -1.4806721 8.571801 -1.1603473 -2.0294347 1.5811865 -2.1969483 4.124744 4.9283733 0.41893286 2.9954357 0.4786304 2.332566 -0.917227 -2.8440201 -3.3663387 3.1469543 1.4450891 -5.2556167 1.7832122 -5.1768417 7.619878 -4.206036 0.4837976 6.084803 5.9235744 -1.492212 3.4977689 2.9025955 -1.024128 2.122105 -6.406916 -3.3607917 -3.794867 -1.0859466 -2.5786655 -1.6222256 -3.5269935 3.0145645 -0.019468345 -2.5096743 1.9800315 1.7694721 -0.9528958 3.2939522 1.8062884 0.31422827 0.5250487 1.5118982 -0.97315013 -4.224576 -7.5016246 9.696165 7.607217 5.7264977 1.5407788 -4.266004 0.7887159 -0.2620676 -0.2088357 -2.0707388 0.28272882 -4.428194 9.936874 -3.9157293 -1.6024722 -5.5576186 -0.7455023 -0.16772248 -0.10760699 2.0836568 1.2833931 0.70861953 -4.482171 -0.86846113 0.27970085 -7.719221 -8.158143 -2.4954648 6.729242 2.7587764 -1.0127913 -5.8043113 1.8004483 1.2601496 -3.6152928 -3.1845539 -2.5801892 -1.7807208 8.363904 -4.1749415 2.272654 -1.1596956 2.2337542 5.202183 2.9771214 0.28076908 -4.3342013 -1.6229119 8.229193 -8.012384 4.783835 5.906323 -3.337623 2.1979773 2.066113 1.0974138 -7.7412887 -0.095941424 8.897615 6.0423846 0.09763496 -2.3166378 2.7993596 6.475482 -2.2392948 -1.0900606 -1.4589965 3.5209906 8.364521 -5.6485124 -1.3817875 0.9426435 -7.301733 1.6455804 7.436888 -2.9441369 -12.668752 2.2993984 -2.5619955 1.9851887 6.3661985 -0.2565289 -0.6527982 -7.584493 -3.39755 -0.21329857 -1.8921949 -2.8868086 6.565312 -3.2033825 10.706112 4.743577 -3.6321247 -6.2528353 -0.51991355 1.3047968 6.342546 -2.3440056 1.195338 -2.691361 3.2207973 1.1818115 -4.141744 4.245807 3.3521435 -0.38327056 -8.546843 -3.3596737 3.3429635 -1.7234969 -4.470213 1.5608791 -0.5826448 1.1472745 4.090569 -2.359938 0.8587141 0.3454332 -6.1532598 -1.0344467 4.73493 -2.519373 -0.9728746 -0.8156003 2.3182442 -7.723638 2.1213806 3.9138517 1.433749 -0.2110641 -1.4468443 -1.9380324 4.66462 2.7816255 -0.68996423 5.1925745 0.71918947 -2.0163753 3.748326 2.2774003 -0.3711856 3.5265434 -1.5997896 -3.171497 4.331441 -9.240924 -5.879404 -1.7470031 -5.6299314 -2.616021 5.7737184 -2.8650994 0.77461445 -4.5526514 4.3250494 8.108276 3.3086898 -2.0165691 -3.3616314 0.73105013 -3.5171487 1.3226223 -0.33470142 -3.2320602 -0.30858153 -5.534659 -4.9487805 0.63234496 0.2919148 -2.8866959 3.2571578 0.159124 -2.7796361 0.31384856 1.8128742 7.212264 2.900824 1.4508023 -4.2230315 -0.17609441 3.0193675 -5.3001966 -0.24748982 -5.239549 -1.9284587 -5.378457 -5.1525283 3.1998181 -7.9692955 -0.7396709 -1.5833995 1.2158632 0.33588493 4.784695 2.5634117 -3.809347 0.20241179 8.738094 9.901295 -3.7270875 3.9810421 5.30064 1.1370556 -0.44711542 -10.063076 -7.4204755 -5.6448464 7.49763 5.022289 -5.5601425 2.5611591 -1.0885258 7.386966 0.80867493 -0.038381062 0.6353313 7.9850516 -1.6557271 2.5351682 -5.459353 2.759376 -2.8303323 1.4974401 5.8175907	2,3-dihydrobiochanin A is a hydroxyisoflavanone that is the 2,3-dihydro derivative of biochanin A. It has a role as an antifungal agent and a metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone. It derives from a biochanin A. It is a conjugate acid of a 2,3-dihydrobiochanin A(1-).
22298968	2.5541124 7.6898036 1.0153803 -2.34396 0.6599071 -5.8318853 -1.2777793 4.1028123 -0.6170764 2.8424952 4.9534326 -3.7938519 -0.00937444 -0.17677978 -0.7075849 -1.8926796 1.2772257 1.8302994 -8.33374 2.8348513 -4.5266647 -4.0573025 -2.3064697 -4.63493 -4.0776224 1.5272115 0.21119413 4.2525253 -3.3522863 -4.155025 -0.1164367 -1.8792814 -1.3725599 3.9459007 5.096927 3.307921 -0.3941659 6.635127 -0.973667 1.6158348 -2.9966304 -0.30285084 -1.8831797 -3.7671447 -6.2191615 0.669134 0.66630423 1.7433702 -0.5681087 3.2964258 5.6694164 1.7037305 3.128601 3.3095112 4.464702 -2.57363 1.1508002 -0.2906968 -2.572823 -3.380412 0.19479221 -6.363487 3.8174057 8.153096 0.9935402 0.8796904 1.4964628 -1.9110961 4.0048947 1.370408 0.10894561 2.1112058 -5.73108 3.210925 -1.0901378 0.7803923 -4.1137605 4.288147 1.1177808 2.5587146 -2.5965717 -1.8396599 -0.23199226 2.5208313 0.21831837 -1.0839623 4.523498 3.5589063 7.760593 -3.301773 -0.10657309 1.2882389 2.3521802 -0.38150206 -0.7645716 1.2181054 4.4592366 -1.4037106 3.9881775 1.7019943 4.5229053 2.4698215 -4.2657585 -2.032773 -4.220617 -0.15540607 0.27222577 -0.08209245 1.1655856 5.365173 -3.0647016 -1.2332616 -4.6068907 -0.4546607 2.2867303 0.36112714 -2.1926484 1.4645587 3.3080404 3.0377653 5.734701 1.4169567 -7.0002527 -0.6114867 2.5114799 -6.696429 6.1857047 6.8922076 -0.08504495 5.2961364 5.545725 -0.44013616 -4.6664615 4.6939855 7.444115 -0.6103626 2.7420447 1.6545929 9.1226225 2.4707181 -2.6450706 -0.4368191 -1.6942407 3.1992474 8.324064 -9.22916 -1.6075814 7.369249 -5.473634 2.527288 3.7246456 1.0810882 -6.959131 0.94380957 -2.0326424 2.923935 6.261495 7.803975 9.392299 -2.5834854 -7.0120893 0.9464509 -5.3058586 -3.5583673 3.9080405 -1.9024843 8.120602 3.1759312 -5.24552 2.8658557 4.1904287 6.5332446 1.7173591 -0.50822276 -2.167056 -0.6273307 9.632557 4.258962 -2.850323 -5.1050024 -0.09565884 0.08243008 -4.1590114 1.0474651 4.6956787 2.030011 0.5880317 0.4703734 2.039843 2.465196 1.8902243 7.679403 0.9595028 -0.94116545 -0.07722238 1.1777071 3.0602262 2.6896348 -0.9683961 0.09235829 -4.902663 -1.5085735 3.6601746 3.9296873 1.9283844 -0.765727 0.0327281 0.7960598 1.4232688 3.9712563 -0.44471195 -0.5899272 1.1796589 -3.1458592 -0.5047152 1.2358019 -3.0596375 0.25257772 7.393948 -1.2586315 -3.0394578 1.9835373 -2.4323194 4.451459 -8.693353 -1.0904526 -3.1572733 2.4369473 -3.0080712 1.531004 1.551559 3.0215654 -2.6763012 -2.9337509 0.5014869 -0.31041902 7.025248 -1.2046765 -3.8179777 -1.8517076 0.5968871 0.3796939 1.8602538 -2.1917799 4.9414954 0.015893213 -1.0292654 -1.1981906 -0.10894281 2.5792923 3.5416517 0.6934712 -0.44470006 0.059456423 0.61163837 -0.8862301 2.6531594 -5.554235 -2.4467363 -0.29344368 1.4300537 -3.2894034 0.06513065 -2.6613102 4.163653 -0.8380941 1.24112 -2.8843236 3.4006991 -3.6423018 -0.7360926 0.11947283 1.9939115 -1.7337362 4.8188205 7.4353914 -2.5076003 -5.874081 2.9558425 0.054301754 -0.18733633 -1.5306239 -2.6084778 -0.27043727 5.4568567 -0.934713 1.8928227 -2.079949 3.5932133 0.8621742 4.9798903 -1.0479813 5.5693674 -2.6094258 1.9977722 -4.890251 -0.92749894 0.9308965 3.4239118 4.239493	1-hexanoyl-sn-glycero-3-phosphate is a 1-O-acyl-sn-glycero-3-phosphate in which the acyl group is specified as caproyl (hexanoyl). It is a 1-acyl-sn-glycerol 3-phosphate and a hexanoate ester. It is a conjugate acid of a 1-caproyl-sn-glycero-3-phosphate(2-).
90659860	-1.403811 15.233323 6.632106 -0.9519897 0.76354766 -30.274435 0.054709654 1.1583421 18.405745 8.635254 -0.20886461 -7.7703385 -14.706276 15.654903 8.443851 -3.2120085 8.712935 -10.537261 -37.053135 17.524555 -11.332527 -24.644104 -18.304178 -7.564378 -17.032047 6.335011 1.7040871 10.14674 1.6654491 -8.808083 2.7350001 -2.917465 4.7180996 12.870402 27.724426 0.11341174 -5.069584 15.040879 -0.07439552 -0.2769432 -19.516174 3.7779639 -1.9653593 -0.0578348 -4.1251564 0.06158878 1.6459516 6.8996134 -3.0921946 28.45729 14.538103 -6.41673 17.123653 0.01242841 24.21232 0.2939154 -7.2161155 11.863638 -7.9413652 -2.6086512 6.4954143 -13.120625 0.068450615 10.455296 -5.4188056 0.121570796 4.832863 7.6423535 -1.1243621 -12.480003 0.6065099 8.306091 -14.904407 6.4306593 0.7396992 -9.664308 -24.222654 17.233728 0.06772091 4.238634 -11.685297 -11.069589 -5.1153984 1.7186806 5.042684 -2.9540558 17.405565 3.5220907 13.283855 -4.8952074 -1.8985729 -1.3494048 0.34985155 1.4143679 -3.8412626 -5.3003445 14.541048 5.484482 1.5572155 -6.114529 16.41231 -1.3894618 -21.39034 -1.1590502 14.395591 4.4742165 0.49237168 2.2291434 3.7233555 6.0832815 -12.168135 7.6169453 6.761078 -3.1677976 24.699524 -13.639948 -5.2858744 4.198249 16.975012 10.810246 17.299175 3.4153326 -21.695353 -5.5276055 9.293484 -29.788298 24.589016 12.817538 -17.700119 12.96903 2.1969056 6.891582 -18.106474 22.37919 33.99214 8.949509 12.174094 -5.719631 23.064434 20.047659 -11.345188 1.0165478 4.5603633 5.4977303 31.269997 -11.27367 -10.445315 24.011219 -20.475216 4.847132 15.798383 5.4099545 -18.136524 3.03693 -0.4284457 9.407881 29.388126 14.988977 26.75031 -7.5270905 -24.96738 5.1848483 -12.554961 -1.9441633 7.7609477 -5.0890856 41.253086 9.265323 -17.895466 -1.2197188 13.148359 17.627512 12.283732 -3.9391382 -5.160705 0.11496027 16.708471 16.959301 -0.37349975 -1.2028618 -16.383522 3.7143157 -15.592913 -2.7289822 0.67090875 -9.201397 5.9209504 -10.965715 5.631196 -1.7247283 9.036548 10.9590025 3.2735982 10.463824 -0.28842923 10.297799 3.557813 0.011692196 0.78917676 2.8905137 -0.080504775 -4.5514054 10.604115 21.260212 8.143187 0.3453226 -3.5126894 2.4801412 3.772529 15.080238 3.4769151 -2.2498388 -10.982818 -6.3286123 -10.117059 10.355866 -2.8151743 3.9553769 9.916391 -10.457449 -4.153111 -7.430304 -0.5216859 15.32679 -6.4823856 -17.972961 -12.476224 2.1081982 6.9003177 2.9309275 1.0123833 5.748558 6.412438 4.003488 -4.1194506 -0.6549642 17.991745 -2.482269 -16.889324 -7.809549 -6.394526 -3.8333538 -3.627547 -2.6328125 15.929515 3.1447515 1.2682656 -7.9480643 -1.6716363 -5.6283703 5.0341673 4.9252133 -9.408588 10.083883 10.870584 12.710795 0.54016054 -23.815855 -9.128188 7.688519 -11.827255 -6.0493975 3.1889572 -2.4542496 2.4826865 -6.3915925 9.210508 5.116479 12.528287 -1.0842417 2.017134 1.9163883 1.323518 -0.22111043 23.834764 19.668827 0.2534581 -12.125581 9.505639 9.851859 2.5656576 -8.219078 -0.5816213 0.119336784 15.609387 -15.657956 -9.167461 -7.9855437 16.747662 6.609138 4.7121005 -7.344302 25.472052 -3.137835 5.742403 -20.953863 -2.2582035 -5.1890054 11.520861 7.119166	Acarbose 7(IV)-phosphate(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as protonation of the amino group of acarbose 7(IV)-phosphate; major species at pH 7.3. It is a conjugate base of an acarbose 7(IV)-phosphate.
44237303	9.526602 19.266268 5.0703835 -1.7156117 6.9612064 -22.540508 -1.1763127 15.566719 12.842469 8.222685 13.137765 -10.628484 -6.9723268 11.556177 5.5061045 -7.833251 1.218561 -0.7175758 -23.527573 9.830276 -17.411865 -13.5088215 -18.567816 -4.156318 -15.263991 3.5278957 -4.208598 10.58937 -3.9675882 -10.665802 -1.3628379 0.743093 2.2711327 6.599564 18.319778 2.1319132 4.209041 11.879761 0.2953652 -3.8456297 -13.49165 3.6012335 -4.2272844 -8.496636 -11.246575 3.567441 7.9700365 -1.4636315 -1.8213751 -0.7622368 20.577763 -6.430332 11.442449 6.946837 16.368532 -6.4816747 -2.7816184 -5.063492 -13.723764 -8.961353 5.496983 -6.6609716 5.254628 6.08815 -1.6726005 1.1452701 5.153939 -0.022749081 6.7120056 -1.20163 2.0280406 5.0170155 -17.041372 4.3604827 -0.8084698 1.2272974 -17.844618 8.116981 3.8588364 3.0072277 -2.4099586 -10.072285 -1.6582023 0.5054061 -3.0295682 0.58198106 16.104998 7.0461025 10.341387 -6.844028 -3.1568239 -2.6086075 4.0308733 -3.7045383 -10.901939 1.3783504 15.567709 -2.4432948 7.5554914 -0.71360856 10.349821 6.447071 -12.037262 -0.48780853 -1.8684721 -4.163397 4.210346 -4.432178 8.120621 15.266115 -14.829186 -3.0439422 -3.9047618 -1.6700912 19.964228 2.873167 -2.0900233 -4.635523 15.754837 5.7978024 18.599989 -2.4825583 -27.51319 2.295918 9.916848 -19.272175 24.115702 13.680396 -0.328452 15.5038185 5.130097 3.7587795 -15.19428 13.229419 22.78661 3.578603 15.059213 -1.5165713 18.404587 12.713599 3.0143628 -4.1646557 0.23305771 10.770544 20.978094 -12.574925 0.12809086 24.672096 -17.038767 1.7607528 14.314472 4.8248267 -22.790974 -4.589027 -0.23050377 5.9457912 15.856251 17.414833 14.328585 -5.391711 -5.7531133 3.6176703 -19.98207 -4.8806424 6.135726 -13.375144 23.234497 5.13667 -13.971321 -2.2711906 9.559117 9.084151 11.394658 -9.453713 -1.7494301 -5.7976623 15.589469 4.03707 13.952067 0.82291275 -6.659443 3.1110926 -4.3559756 -7.3085904 5.0129776 -2.9588563 2.1831107 -3.7131658 1.2411898 -5.3143225 11.17407 10.756112 2.5197446 0.08190864 -10.149633 1.722184 2.0727773 -7.20199 -7.9833627 -1.5933998 -8.844217 -8.346796 10.620364 16.52014 8.458108 7.0925436 -0.5336612 -2.81085 12.891423 14.4404545 0.5061438 -0.21065786 -3.8701468 7.498169 -7.124164 6.2950544 3.1290603 7.4113016 12.451124 -0.6836498 -4.9405203 -14.400405 -5.834293 4.43146 -6.892742 -13.422745 -2.3678465 -5.7875543 2.3022418 -4.7758765 -2.8782 11.162899 1.1261858 -2.0766606 -0.34832567 -1.8802495 14.668103 -7.2210307 -2.795576 -5.36711 4.985031 -4.5150533 -2.950101 -6.944009 13.108871 -0.51571786 0.9803735 -2.6402123 2.1841383 -4.575517 5.9406414 4.8700724 6.759467 0.18202814 2.6624362 10.95437 -2.7093718 -16.554565 -5.1229963 -2.2554622 -1.991406 -2.4941938 2.3253257 -1.2893957 6.727158 -5.9331183 -1.1225395 2.447512 2.5903924 -2.4354959 0.38083172 8.6083 11.989876 -7.8021154 20.324059 6.595868 4.5800242 -15.124017 0.20527497 7.2772784 9.790648 -11.279546 -9.670265 -1.8025635 8.092577 -12.555858 0.55969036 -10.660465 1.6826077 -5.354278 9.773621 1.1320666 8.65898 -8.31937 5.171834 -8.411896 -9.26366 7.0489755 3.281114 7.4669595	Adenosine 5'-pentaphosphate(6-) is an organophosphate oxoanion resulting from the removal of all six protons from the phosphate groups of adenosine 5'-pentaphosphate; the major species at pH 7.3. It is a conjugate base of an adenosine 5'-(hexahydrogen pentaphosphate).
71668304	7.4167747 12.160105 5.5636177 -13.252926 1.7151073 -10.87923 -7.078525 11.244063 -9.05972 8.952864 14.67907 -12.727315 4.1990476 -4.490161 -2.283084 -9.110908 0.9245106 12.423819 -18.555658 -0.31616798 -9.421889 -5.922931 -0.3341657 -21.919863 -7.797856 12.2767315 0.6419482 18.031805 -12.041813 -11.606453 0.49117732 -9.728771 -3.5685468 10.436931 16.998608 11.292831 -6.698974 24.572844 -3.4663625 11.7903595 -4.482005 -15.367659 -2.6332932 -7.472657 -18.989729 2.489997 -2.2521923 5.70597 -3.7406988 9.239784 16.809828 6.7225432 12.882072 10.724143 9.968385 -14.28898 1.318593 -3.1479864 -1.8749663 -7.117204 -1.6518619 -19.544554 0.87007225 23.598986 10.688408 2.592118 1.1473948 -3.4119785 10.901032 -6.0555143 1.0614438 -1.2801533 -11.199236 9.912608 -4.577199 2.2935002 -6.2340617 12.596257 4.9754887 3.7627053 -11.475083 -3.3927977 0.5803776 12.334989 2.9592576 -0.23093432 7.387246 7.2970395 23.202456 -12.891457 4.468727 10.440169 12.905189 -3.6415362 -2.065412 -1.6192416 6.9094906 -1.1163353 11.671 11.699606 11.153502 8.296714 -10.284672 -2.245759 -18.719044 7.978115 3.1155546 -0.969719 8.481232 17.626785 -9.7465515 7.0411515 -17.077549 -3.3225315 3.0066664 2.4179933 -6.58198 6.049776 12.830289 16.246416 24.557486 4.405369 -10.790921 -0.7658159 10.312691 -31.413454 16.227068 23.527174 1.3889668 15.991446 21.403522 -12.757588 -8.765633 8.890617 15.768186 -4.7306447 9.586122 4.982387 25.413544 3.066904 -10.880436 1.387348 -0.18551138 9.099189 20.888645 -30.09369 -7.2576885 21.96649 -16.938292 1.864775 5.1225133 0.68348765 -16.119614 3.1877143 -7.69407 7.2910686 10.451087 20.902557 29.276756 -3.3575625 -21.278557 6.691663 -10.8358555 -13.888083 14.842566 -0.27654415 11.102543 17.845406 -12.636814 13.894267 9.79516 17.12297 -2.1056776 2.4079537 -4.945558 -1.6760533 26.473906 9.259007 -17.676985 -21.269691 1.7350922 3.9276574 -9.2079525 1.5971321 12.276586 7.806348 -3.6392388 1.0780532 10.073111 15.327064 3.1830213 26.646774 -2.7402515 -1.6976867 -1.2798539 2.6815553 6.109496 11.7494135 7.096944 3.7282047 -14.2131 -1.3867457 7.9447217 7.6055293 4.865036 -11.204752 1.9859016 0.27870223 3.2357037 3.4760585 -9.568588 -0.9520556 9.410172 -17.588152 0.41049743 -3.567647 -8.962706 -4.4709597 20.052862 -5.413253 -7.639862 12.47367 -11.682277 10.24221 -33.827263 3.8298523 -10.017629 0.30654332 -11.8705225 11.477867 3.1414437 6.0303755 -8.631681 -10.269382 3.2743683 1.0113637 23.888979 -3.036713 -9.410868 -1.8989286 -1.4874626 -3.9322894 5.927493 -6.414368 6.627027 6.663735 2.7458925 -2.4883883 -5.939291 16.698961 12.420054 -2.3140576 -1.9067456 1.6968528 4.4317064 -5.5732822 12.942811 -14.717642 -12.22047 -8.035202 5.3172193 -10.317301 -1.136102 -8.527626 11.828208 -0.45311934 1.3565832 -10.436809 14.469867 -7.3688617 -9.400751 -5.3801236 4.8373704 3.1838732 3.3443615 24.082205 -6.031717 -10.146711 13.9397135 -6.805512 -8.19095 -0.63022983 -8.587991 -3.8469021 16.436129 8.502091 4.132636 -7.143412 11.855968 11.04695 16.332472 5.3528757 11.523415 -2.171162 9.053396 -10.630876 7.8559823 1.4205937 6.782334 10.067452	1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate.
15913	-1.3996379 0.9944726 -1.204359 -0.8119384 2.8592556 -2.5286844 -2.9707613 0.41675657 -4.0122986 1.7960479 3.2083218 -2.6761656 0.9145507 5.2817836 2.6737533 -1.622483 -1.1405641 -0.554822 -5.9728904 1.6145297 -1.3628821 -1.6291335 -0.33057484 -0.8094149 -0.7840551 0.70832765 -2.2685208 3.5871782 0.12854718 -4.460463 -1.2005 -1.5999988 0.34095088 0.15601228 0.07917069 2.9926627 0.6930104 3.4239957 0.9497645 0.8035183 -2.1010487 0.7562417 -0.27620623 -0.87557256 -2.956885 -0.097901955 4.7366066 -2.9308271 0.24337956 -0.46685952 3.5283358 -1.4500526 3.0201805 -1.0208514 0.55808043 -1.6129454 -0.8156148 -2.0676014 -3.0265837 -0.84368885 0.47414497 -0.81369495 1.4732245 1.2852799 -0.68599886 2.611786 -1.2009008 -0.675406 -1.15555 -0.8076223 -1.2300631 1.7388097 -1.5907319 1.6040154 0.72772306 0.56386113 -2.5271149 0.9692012 1.4485687 3.437109 1.9382176 0.24240072 0.18735665 0.9960256 -1.7362561 -1.3791142 2.5656924 -1.9939902 2.9768214 0.81626797 -1.8957099 -3.1496246 1.5360305 -0.5242641 0.08283612 1.902867 0.3965522 0.9380352 -2.021111 0.009475507 -1.7493787 -1.0912673 -0.0601862 -0.3355015 -1.521415 0.7127659 0.11289959 -3.711407 2.5530124 1.9997518 -2.4701707 -2.553635 -3.904231 -1.9266741 3.2717724 1.7450758 2.4519665 1.6578182 -0.2977882 1.8294562 1.4256549 -1.151021 -1.350285 0.747809 2.7615004 -6.7714953 2.7458801 4.395444 0.73538226 1.3366652 2.6447182 -1.2339582 -2.8761578 -0.36066943 0.5374624 3.1088195 -0.7605642 -3.0162926 0.88240063 0.94178325 -1.9485741 1.7504275 0.8873429 0.8889828 5.4618516 -2.666345 0.67144895 0.46744415 -3.2083337 0.47112674 4.3892064 -3.815591 -8.337164 1.2707762 -1.5624506 0.85485756 -0.80584085 -0.2619977 2.275139 -2.7310488 0.5257294 2.3748634 -1.936001 -2.1201618 3.1288726 -0.8097938 2.6786144 3.883043 0.1155216 -0.3460266 1.8052305 1.3563039 2.5483048 2.1810997 2.743803 -1.3108097 4.897228 -0.53359056 -4.225288 -1.6246558 4.044552 0.9148472 -2.4283175 -4.0839334 2.823314 0.5474905 -6.7695355 2.3990471 -2.1576235 0.5064468 5.7031465 0.8438982 -0.82487684 -2.8548474 -1.3966297 -1.8060877 0.86121005 1.5086136 0.27997273 0.21426284 0.60761327 -4.307422 0.5387824 -0.64311206 1.805801 1.022278 0.9127378 -1.5272778 3.8740432 1.4850044 -1.3672137 3.7726755 0.19942637 0.6394365 1.2445939 1.2011832 -1.1255362 3.5527098 0.8727959 -2.183523 1.1988255 -2.6931584 -2.4006412 -2.6311328 -3.089428 -0.740324 2.123224 -1.3738285 1.6845332 -1.1894611 3.3806193 4.4385653 0.8323208 -1.6022973 0.6564711 0.14018504 -1.6612726 -0.2692964 -0.56293917 -0.72502995 -1.0316044 -0.9664822 -0.27233344 0.2876466 -1.185982 -1.2767975 0.6232682 0.45314437 -2.021559 1.0238253 -0.9120218 5.165433 2.8411012 -0.1289874 -1.2811644 0.1560956 1.5844358 -0.6089009 -0.4431242 -3.512636 0.4374929 -1.0638542 -3.3566027 -0.5238807 -0.78318477 0.2021789 -0.59124213 -0.85695374 0.8523463 2.7381196 -0.34712848 -1.1193682 2.2843742 4.6588206 4.208166 -2.7945347 1.9001118 3.1761155 0.10005285 -2.7581432 -2.9174097 -3.892699 -2.6318367 3.9500575 1.1783077 -0.16525277 3.9670532 -0.7387873 0.9973543 -0.31734613 2.4718032 2.666993 2.45564 -2.336375 1.7650075 -2.905727 -1.4066948 3.2707143 1.1535999 1.8435452	Trimethylphenylammonium hydroxide is a quaternary ammonium salt that is the hydroxide of trimethylphenylammonium. It is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It contains a hydroxide and a trimethylphenylammonium.
123132011	1.7207146 2.6716425 1.8234835 -6.9315114 3.5558417 -6.652088 -2.5770893 4.4811583 -5.88511 3.0941694 6.640838 -9.002901 1.3382452 -0.0893701 -1.6758376 -5.0020165 -2.9207976 3.689644 -11.608477 0.42269495 -5.5533247 -6.2044826 0.5334717 -10.599679 -3.1193895 7.5447903 0.036915947 10.043981 -4.8794045 -8.258833 -0.19735089 -7.367201 -1.9304544 4.9867682 6.245456 6.532574 -5.0558596 15.468553 -0.2579005 9.591903 -4.361521 -7.6464186 -1.8543576 -2.1493201 -11.814248 0.60077924 -0.18207762 1.3549396 -0.18690483 4.767674 8.166562 2.1745615 7.140659 3.3221548 6.847577 -6.6845207 3.2092607 -1.665906 -0.9500905 -3.7019682 -0.833158 -10.533747 2.5649772 10.773417 3.5562072 2.3487349 0.64171815 -0.99605143 4.372292 -3.8604536 -0.41690516 0.7553252 -6.27551 5.78718 -2.0561204 0.9958595 -4.2352138 4.245282 1.2233124 4.191338 -6.0577393 -2.027292 -1.3039385 6.6188374 2.853411 -1.3489101 3.7124405 4.1491113 10.164176 -3.6783342 -0.18170281 5.795369 5.54017 -0.6519643 -1.2015836 1.0495504 3.4812317 0.32962945 4.5805497 5.770636 5.1185994 2.825363 -3.3996086 -1.3578725 -11.557492 3.7867186 0.46961194 -2.4373767 4.091935 10.501711 -6.451291 3.348051 -10.0128145 -1.4753675 2.9562714 3.6754892 0.20764847 4.410155 5.1897373 7.2883015 11.880318 1.0592768 -6.023116 -0.91343683 2.45995 -17.631119 9.808378 13.410817 1.2569048 6.748598 11.148221 -7.1612115 -5.1323414 3.9470708 5.9369698 -0.08855711 4.056728 2.1603022 15.069681 0.17390649 -7.4402537 1.8119705 0.072312534 4.734969 12.438258 -14.19674 -2.4046574 9.931692 -7.2486053 1.3354845 3.439136 -0.24597497 -10.961567 2.2636855 -5.216518 4.5856905 5.3067474 9.73277 15.358135 -0.99944234 -9.902649 5.282177 -5.2968235 -8.976421 7.1561313 -1.9851288 5.109421 10.830106 -3.7712014 8.151588 5.89031 10.5196085 -0.55555105 4.5249286 -1.1585071 -0.15207915 16.08149 5.239303 -11.58109 -13.560696 3.7742586 1.5522069 -5.641146 -2.2487712 7.3914266 3.6805687 -7.3583035 3.3219805 4.2193713 9.137257 7.217628 15.062106 -1.6785316 -1.9011625 -1.3965411 0.2267011 1.4784044 8.077723 4.7917275 1.050518 -7.7193236 -1.522384 3.1663377 2.7258124 3.0784965 -5.0700665 2.3248835 0.25662816 2.5055907 2.664676 -4.9046855 -0.9291202 3.532453 -7.2897415 -0.39662474 0.13008581 -6.8522625 -0.9341545 9.118588 -2.6619906 -2.7117405 6.9653153 -5.887944 4.109295 -16.93386 0.33719528 -4.885748 1.0635042 -5.540855 5.738077 4.0192113 3.8786476 -6.344574 -6.953727 4.162641 1.8048792 11.868695 -0.5426897 -5.4259477 1.1656132 -0.77065456 -0.7388976 3.401081 -2.7372363 3.5734496 1.4183258 1.3745472 -0.1758214 -4.0352235 5.1733313 5.442917 2.4848847 -1.6530842 1.4812626 0.87876326 -1.666625 6.963958 -5.3863564 -5.3030944 -5.1245427 3.9671538 -6.8837976 0.111135304 -5.3858304 7.512404 1.8941336 0.6416846 -6.801613 8.079972 -2.764359 -6.234345 -2.8265007 5.16167 6.0666056 2.8123107 8.588013 -2.7315936 -4.1489167 4.4421654 -6.6787124 -5.4009433 -1.380939 -3.1779392 -1.3270648 7.4315443 4.4485936 4.320827 -2.6853187 4.5713735 2.1976993 11.5277 4.5279713 6.360065 -2.7379663 3.679285 -10.460189 2.176228 2.807205 5.5489182 6.0812597	O-pentadecanoylcarnitine is an O-acylcarnitine in which the acyl group is specified as pentadecanoyl. It has a role as a rat metabolite. It derives from a pentadecanoic acid.
105044	7.0350914 18.765203 -3.7192676 -21.168552 -0.55514646 -25.729582 -16.404354 9.027163 -16.371056 8.906981 15.328073 -21.354237 -1.2263101 -2.8856125 -2.8676047 -8.516846 8.671367 2.1524181 -16.49544 14.783537 -17.831293 -3.8399057 -16.862871 -19.764599 -6.8184104 4.214832 9.120352 18.399448 -10.881411 -15.452554 0.85498375 -2.790357 1.0547779 13.536395 8.690652 3.9824302 2.6637955 7.499164 3.2853107 14.769139 -14.452581 -0.38534147 6.7720165 3.1017413 -19.961128 -2.9376085 4.9213963 -2.8912215 -8.693195 10.253056 15.053103 5.2373095 -0.8078376 5.25582 5.0332966 -0.34252787 3.5046732 0.8263173 -10.556833 -3.6349466 3.3658416 -8.05947 10.002721 12.076529 -11.423447 11.484935 3.6354284 5.6837225 0.023485705 6.131364 1.0267928 14.188176 -16.399782 0.6117421 -6.5582104 -5.1849203 -9.850761 7.8558083 6.5822945 20.852793 -18.876526 -15.648287 -7.5124025 19.381956 9.690275 -15.683005 4.914015 3.4828308 24.017338 -4.9229875 1.1055965 -4.53792 -8.37898 13.640781 -5.62439 6.5383897 -5.217295 -5.929237 -15.060149 3.6833334 3.7814348 -2.5986214 -18.607246 -9.662318 7.3535233 -4.261894 -7.745429 -8.438998 -4.92107 17.372303 -11.703577 -8.786643 -9.164472 6.6765437 15.702105 -15.672009 6.128722 10.6006775 9.223492 16.849766 2.557418 -1.3732363 -13.270188 0.047880556 15.730981 -20.730865 25.240793 23.978865 4.014569 7.50283 23.420076 5.108506 -21.90635 21.384314 18.477108 -2.9807699 -2.1270444 -3.5838947 21.840181 4.563334 -2.4967093 -6.4588094 11.088191 16.498436 24.586994 -20.84086 -8.552925 19.764507 -17.369576 4.1422825 12.341699 -4.043841 -10.072439 1.4042181 -4.347986 -0.9535413 14.817393 9.160049 15.837368 -11.011614 -23.662704 -3.5026472 -18.104612 -14.747321 1.5053357 -20.758821 36.694107 10.2337885 -11.028367 -5.1738553 -12.868978 2.8284507 12.808161 0.8995189 2.3233695 -9.819596 19.058613 20.5509 -29.042038 -21.717838 20.175283 -0.6369388 -15.159092 6.5707793 16.260235 6.608969 -6.8640013 1.536516 2.9152708 14.166009 26.322178 9.444894 8.122097 -13.604284 -16.818596 3.01892 7.186756 4.9313316 5.17309 -0.9661513 -2.5547245 -17.449738 4.1743116 12.191974 2.5979578 0.15534116 13.601662 8.803759 9.619296 19.087498 5.242794 3.7632508 1.3415443 -0.69181263 11.665473 8.800525 -15.304144 -7.5541773 2.6470633 0.6106928 10.722502 -5.1935005 -12.724426 -2.5439517 -20.34414 1.0037446 -3.0612426 -1.880183 -16.828384 10.5865755 -4.403698 3.5459137 -12.342191 -4.1385145 6.382096 11.778317 5.236579 1.958629 1.1305759 -0.40953693 6.676462 -8.085824 -10.770516 0.10309925 -5.104982 -12.457186 2.2560685 0.23277116 -14.67365 9.414498 22.53077 13.475509 5.0314546 5.213056 -9.204874 8.422907 17.378994 -15.874502 4.494593 -10.470341 -3.173119 -12.396801 -8.619968 1.4528058 -3.5884244 -4.0254364 0.70269763 9.728321 17.134876 0.52158594 -7.860172 0.30411547 6.2355328 15.615471 24.009218 -11.384211 -4.867623 -0.43180287 -12.894974 -5.6046886 -18.779291 -9.462596 -7.5199904 5.572203 14.294331 -8.132993 4.931943 -2.9310968 10.383897 -6.8809295 19.97633 -5.839481 18.340193 -5.759906 -2.6581573 -19.689672 4.474952 -2.3359528 8.538348 12.1185055	[des-Arg(9)]-bradykinin is an eight-membered oligopeptide comprising Arg, Pro, Pro, Gly, Phe, Ser, Pro and Phe residues joined in sequence. It is an analogue of bradykinin lacking the Arg residue at position 9. It has a role as a bradykinin receptor B2 agonist. It is a conjugate base of a [des-Arg(9)]-bradykinin(1+).
25245167	0.52322453 2.992898 -0.118579775 0.3202451 -1.0080831 -2.252027 0.802573 2.5538883 -0.37654328 2.5476797 3.1298008 -1.4073342 -0.13252217 1.1593645 0.07048665 -1.3452965 1.099392 0.33276176 -3.629822 1.9300026 -2.6106615 -2.2669315 -2.9795828 -0.64236623 -2.8149493 0.8003654 -0.13960862 1.9913357 -0.8604125 -1.7900648 -1.3969297 -0.7026418 0.61610705 1.6072863 3.3251326 2.033065 1.1024624 1.4403802 -0.012522906 0.68436277 -1.5222013 -0.7072408 -0.51129675 -0.8673505 -2.3404183 2.240206 2.3375587 -1.0881317 -1.4164245 -0.70622617 3.1675692 -0.76981795 1.8155038 0.6955071 2.0732036 -0.27934116 -0.79545105 -1.0754405 -1.8200092 -0.79808265 0.5228566 -0.7128573 1.0857176 2.0484111 -0.7153906 1.471203 0.6503947 0.5334057 1.8114514 -1.5709411 0.8113193 1.5675122 -2.596604 0.7646419 -0.12773596 0.17876443 -1.9452654 0.74731255 0.31674933 1.1222242 -0.9660444 -1.9571043 -0.123898625 -0.049788624 -0.73904014 -0.5935985 1.6528722 0.6940256 1.1384296 -0.2998606 -0.56140155 0.5927441 0.974283 -0.34039533 -1.5984856 0.24889132 2.5015187 -1.2840513 1.2370152 -0.44329238 2.0911105 1.1703757 -1.8358109 -0.97792673 -1.5880812 -0.956669 0.16942602 -0.048851397 1.7208982 1.6844139 -2.760581 -1.2714983 -1.3613322 0.009296462 1.2167237 0.7508704 -0.2541126 -0.7109544 0.9093734 1.19846 2.1713824 0.2909222 -3.3831692 -0.15594915 0.32783848 -2.4905 2.778749 2.3394008 -0.34394014 1.3436668 1.8850031 0.2494737 -2.2129822 1.1987977 2.130929 -0.2977938 2.9375725 -0.63957596 3.315117 1.1972536 0.5289164 0.40783897 -0.10575266 2.0824661 2.607075 -2.2781243 -0.4501451 3.5713003 -1.7462401 0.3083995 2.3041306 0.23551883 -3.6397662 -1.1642525 0.13006523 1.2563342 2.3402681 1.7733563 2.0608115 -0.78146553 -1.3436899 2.0798035 -2.0150435 -0.47922942 1.1593246 -2.1788657 2.1984098 1.2039627 -2.4445107 -0.051926233 0.95491445 2.2292778 0.8707464 -0.5712596 -0.57057935 -0.9707924 3.1711538 0.6941114 1.4677323 -0.8452684 -0.4167242 -0.2668404 -1.599293 -0.40571356 0.7740434 -0.22133222 -0.06024085 -0.12584904 0.71415234 -0.5612329 1.6914028 3.3486404 1.362937 -0.3958065 -1.1493113 1.3228257 1.8764964 -0.008106396 -1.0455178 -0.1518371 -2.7259758 -1.3982537 2.550774 2.0246851 1.3037093 1.1651256 0.087430224 0.7954033 2.0750453 2.1139014 -0.111037344 0.87741065 0.51312864 -0.7778814 0.01795513 -1.387827 -0.059242822 1.1082661 2.4946392 0.24537311 -1.3380913 -0.24060676 -1.0002471 1.6677024 -1.2055364 -0.83449185 -0.6681305 -0.38149425 -1.4043803 -0.30052742 -0.42826167 1.2733035 -0.5519597 0.69732773 -0.0017541973 -0.7784169 1.5112535 -1.9370327 -0.3895504 -0.6396221 0.15432337 -0.4788497 -0.2995095 -1.0674094 1.5358037 -0.19261408 -0.8182191 0.7339131 -0.22420791 0.5252403 1.3119287 0.090650335 1.1723809 1.1406481 0.67690825 0.083527565 0.60605407 -2.1183038 -0.19687584 0.43391556 0.25035536 -0.4863449 -0.28145748 -1.164911 0.55970436 -0.29271603 1.6234587 -0.8406187 1.6154501 -0.49119 -0.7442299 1.1531174 1.2575748 -1.3875861 1.7809225 1.3482744 0.825358 -1.8044844 0.18642837 -0.0070494562 -0.062003165 -1.5373342 -2.5091624 -0.084358215 2.0350957 -1.7627335 0.35389686 -0.732872 0.7937012 0.9908702 1.2217314 -1.0363748 0.72831506 -1.1536088 -0.018390328 -0.12675226 -1.232725 1.3235629 1.4846761 0.7368273	Phosphonoacetaldehyde(1-) is an organophosphonate oxoanion that is the conjugate base of phosphonoacetaldehyde, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3. It is a conjugate base of a phosphonoacetaldehyde.
28284258	-0.95639914 5.821158 -3.3517992 -4.344121 -2.8732736 -3.5912564 -6.3239465 3.0059402 -0.6096562 1.5119119 4.916944 -6.5394583 1.504694 8.493665 2.2679222 -3.716876 2.028623 1.1495541 -9.586688 2.686929 -4.7900705 -4.5922737 -0.5106605 -4.1245203 -3.29586 -1.7143217 -1.7972658 6.0014267 -2.4161043 -7.3589654 -0.2938853 -2.883409 0.870682 6.6232743 3.6151755 5.1836395 1.6578499 1.380016 -1.5686253 1.0839144 -1.5247782 2.6184127 1.9298806 -6.2649126 -3.8420215 -2.2385569 6.7046213 -0.7243898 -1.3464578 2.2900841 8.510572 -1.4373692 3.2941878 5.0901155 -2.0027163 -0.22907518 0.040061183 -4.202255 -4.2582335 0.40872258 0.38034672 -2.5867925 -1.330417 4.1150656 -4.709255 -0.13050683 2.1443665 5.100563 -1.9736433 1.9915162 -2.3648608 3.062793 -5.8608346 -4.001607 -2.8229468 0.051950682 -3.936216 5.9215293 6.006931 9.890662 2.7993114 -2.5544004 2.0501552 3.8289917 -2.2741776 -0.48720372 1.5135883 -0.920454 6.4029 -2.6726594 -4.623675 -5.1441193 -2.13294 0.5852715 0.114959806 5.6138854 1.4336092 2.3310182 -6.3605337 0.26776892 -3.7111053 -7.350578 -4.2578917 -1.8986676 3.743501 -0.93038183 1.1507556 -5.1837974 -2.0816379 3.3041413 -2.0169141 -4.5391507 -5.850368 -3.2114577 7.3576665 -1.6770171 4.0930295 -0.22725844 2.7955496 6.969016 3.6140685 -3.1489892 -7.3607426 -1.2880604 8.25226 -6.3300796 9.180508 4.5757585 2.4925084 1.709836 6.3276043 -0.6268642 -9.210088 0.7918451 8.387956 3.6122103 -0.90037 -2.6945982 4.7167797 7.7742386 -3.002091 -2.0067375 -5.0863414 3.382966 6.406376 -5.4159226 -3.673004 2.0316486 -5.3190327 -0.009311236 4.3626714 -2.2593071 -15.226264 2.1464489 0.810118 -4.3948913 4.5295677 1.0097878 0.67922425 -8.961402 0.81906724 -0.43207908 -5.6730447 -1.9107109 2.0282562 -5.1984878 9.035125 3.3367903 -3.419256 -3.5972438 -1.0716708 -1.0584447 5.192376 -0.7098783 1.7593688 -5.484522 2.3210506 2.8650997 -2.0778959 0.3627964 5.670835 -1.5812461 -3.1015987 -0.89352274 4.3894606 -2.2062547 -8.167582 8.540094 -0.91471684 1.5103632 10.148296 1.401801 -2.4712722 -4.806 -3.2054358 -4.1277857 3.5661173 -1.1703976 -0.8088835 -1.2558097 0.9772825 -6.0040627 1.4743143 6.623377 -2.6587024 3.5935493 4.440894 -3.612941 7.946304 4.072766 0.43292642 6.68727 2.2450643 3.9761167 7.069937 2.3420098 -2.066451 4.521622 -1.3061345 -0.1432665 3.8127282 -12.774259 -7.153997 -3.6902533 -9.5801325 -1.2264019 6.58661 -3.423724 1.5314587 -3.1911378 0.8260062 9.418113 0.79348516 -4.734893 1.266732 0.078014135 1.4868963 0.32134473 4.7823505 -1.9932728 0.8013798 -3.7330823 -4.422264 0.7971463 -0.57523596 -3.9659674 4.291238 3.8074803 -4.0621514 -0.43900704 5.0840087 3.4229074 3.0321674 -1.8943579 -4.7535005 2.3627362 3.4972773 -3.0581 3.1246557 -6.1907234 -1.4714429 -1.8903193 -7.869336 5.162973 -5.731246 0.24118274 -1.798564 1.2892048 2.083177 3.1467586 4.057239 -1.7334459 1.5283183 10.648272 9.877513 -5.256155 6.7934294 5.4455004 -1.9180648 -3.9956553 -5.748087 -5.8502054 -2.9008112 7.050974 4.526909 -2.1849902 -0.14624226 -0.22513515 3.8784845 -2.277721 4.5934434 1.9641213 7.7683887 -3.8997116 -1.205667 -6.7399387 0.64983904 0.81504136 -0.016493319 4.3823066	(R)-imazaquin(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazaquin. It is a conjugate base of a (R)-imazaquin. It is an enantiomer of a (S)-imazaquin(1-).
71768145	65.73444 169.18585 -20.678726 -0.87148255 47.204037 -186.16364 -57.113506 126.19446 114.575195 66.06639 85.07501 -131.86288 -20.785215 182.21173 40.37697 -21.92834 61.880844 -0.18127738 -272.73254 124.07297 -104.39291 -101.93071 -163.0627 -56.16318 -118.57004 -2.468339 -35.238678 123.39057 -8.857653 -110.80628 21.568253 37.158737 41.377438 75.46883 163.14607 6.6805725 28.881851 97.1185 6.837249 -81.58646 -66.38331 62.4679 -15.370416 -51.816017 -102.18056 -9.505516 44.263992 4.111695 24.368872 45.150978 121.62663 -68.71146 60.806774 77.19615 91.45714 -62.316162 -28.854792 -56.973366 -105.00461 -65.90429 22.180382 -29.640268 51.067455 101.59803 -74.012764 -10.141669 10.532112 51.170776 43.1565 12.7057495 6.569005 24.161638 -131.73589 40.24204 -10.722706 22.487635 -141.3252 126.87616 62.985394 67.23663 -45.822575 -89.030754 47.111214 65.0161 -42.99624 -10.707175 125.1884 31.067902 105.96684 -117.31344 -37.961952 -30.888964 38.66057 -3.3956976 -64.178566 7.8006535 86.24765 -42.56515 14.672903 -28.345917 24.07821 4.759959 -137.37527 -10.998701 76.044914 -11.27591 62.422226 -49.249237 18.096304 136.78122 -99.9322 -17.054905 -31.649994 -30.31782 160.86357 -41.287205 2.7535038 -0.56894124 141.7212 78.80015 127.33839 -20.000406 -236.9976 -14.776494 123.44445 -147.05325 229.96907 78.28179 -25.381235 127.32372 65.92399 32.66631 -165.82663 152.1005 243.46843 23.438452 102.64622 2.213234 132.3419 168.74629 36.024925 -40.987633 25.458654 93.58825 202.33203 -56.941338 -53.137295 211.0889 -164.0084 23.656511 142.09605 19.815792 -231.94894 -21.37051 -47.06961 50.440422 174.79915 138.21211 122.65737 -89.20953 -81.17869 -33.634975 -225.68402 -35.32244 25.049572 -118.770065 272.2598 80.23435 -82.61175 -41.15033 53.95216 -6.907183 130.15804 -76.22141 28.199148 -36.129772 117.29684 25.472645 77.03013 75.08113 -22.086864 8.748785 -8.701263 -46.28638 122.11055 -39.833862 -2.1888757 -47.022373 8.236782 -67.61527 138.59033 17.80777 -0.99330664 -26.583767 -55.235752 68.97572 -30.30026 -75.47186 -45.31049 2.1358216 0.03814137 -82.49958 79.85368 102.85106 85.153145 60.384632 24.336145 -97.451164 81.547646 93.47588 54.711876 50.879692 -25.208755 105.394394 -11.651044 103.49905 42.178314 75.4659 16.746284 -55.29099 -34.79033 -207.23346 -62.301918 27.205935 -95.158455 -113.90993 -46.271484 -69.173065 55.660313 -68.48623 2.7632217 84.70947 7.8870506 8.240226 -38.527164 18.903572 122.890526 -10.474268 -12.170707 -50.405785 27.79326 -96.58761 -64.453636 -8.732623 59.71779 -28.803547 27.360716 -62.630356 -13.726327 -35.464962 75.387054 68.800476 57.598885 -7.433957 4.288219 108.63575 -18.671814 -188.66464 -52.067085 -31.536934 -56.082207 -32.366814 -44.640373 40.16633 -3.6066697 -50.410957 17.00767 13.804439 0.38785803 12.766038 23.176474 69.38415 70.89615 -61.60405 182.09499 26.450687 52.591324 -100.86676 -10.740569 23.875622 45.168373 -103.65422 -39.867256 16.935362 36.91556 -138.94545 -19.349497 -75.307274 38.480225 -62.48765 9.930473 -57.141544 143.7732 -54.712173 12.7876 -97.12146 -46.830708 29.671774 -11.112594 47.145607	5'-GTAACCGAAATCGGTTGA-3' is a single-stranded DNA oligonucleotide comprised of six deoxyadenosine, three deoxycytidine, four thymidine and five deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence GTAACCGAAATCGGTTGA.
13183955	7.571709 12.292666 5.763754 -18.11715 2.8746405 -11.400026 -9.335545 13.759924 -14.064933 10.069543 15.985076 -17.747683 6.3391757 -8.619378 -4.312673 -10.797215 0.13950264 16.875622 -22.76532 -2.6893196 -10.471612 -5.879654 2.9421716 -30.98392 -6.7869654 17.121399 1.1549921 23.151766 -15.551293 -14.270973 2.4932635 -13.2204485 -4.354073 13.725868 19.255116 14.113599 -11.504957 33.6174 -4.189573 17.774374 -4.56893 -21.769754 -2.35757 -8.094424 -25.006884 0.32719672 -6.4803734 9.434198 -3.178061 15.468619 18.806986 10.509662 15.253134 14.207326 11.186278 -18.68787 2.980035 -3.8598838 0.8794399 -7.675206 -4.7401133 -26.600498 0.5553329 31.97059 14.62645 2.5823395 -0.50438654 -4.1841364 12.698589 -6.3602543 0.39670837 -4.290259 -12.847059 14.660408 -5.9269924 2.067161 -4.8409305 16.737091 5.466199 4.6906323 -16.614492 -2.945741 1.479775 18.859665 5.5572863 -0.122902274 7.432556 8.587045 30.959871 -17.994532 7.4986224 15.699979 16.444393 -3.1020772 0.61068565 -3.749631 5.6515102 -1.205684 15.097289 17.211283 13.061223 10.321816 -12.589687 -1.9223489 -24.345472 13.333641 4.687919 0.700974 9.021794 23.122416 -10.598918 12.792538 -22.809965 -4.861376 0.88142455 1.0729327 -6.8748846 10.860886 15.899779 22.868383 30.201193 7.4659634 -11.615577 -2.0726397 12.129535 -40.35772 18.972893 28.938648 3.0385408 19.18727 29.304695 -18.593904 -9.89473 11.210357 18.924582 -6.4692087 10.204066 8.3154955 32.93893 2.153181 -16.950804 2.7186637 0.13740337 11.184436 26.769917 -39.82057 -12.040621 26.666084 -21.897148 2.7944274 6.114462 0.016628876 -18.330034 6.9344015 -12.55748 9.163736 13.786616 26.65996 39.15041 -3.755498 -28.536266 7.0629873 -13.483551 -18.928867 19.658344 2.5159762 14.155095 25.27576 -13.754864 19.464891 11.878441 21.812593 -4.7641525 4.7985773 -6.299484 -1.1676302 34.262344 12.219816 -30.611614 -30.431477 3.8567793 4.140733 -11.95383 3.8676748 18.09544 11.843315 -6.29465 2.3514972 12.890703 22.061563 4.2918773 33.718075 -5.3397293 -1.9630626 0.13238388 2.979666 5.8820343 18.080694 13.294185 5.7390513 -17.25967 -1.4179053 8.403842 8.404383 4.7285995 -18.44546 2.770827 0.2943645 1.0263019 2.3533063 -13.0108185 -1.1517849 14.946535 -24.909245 2.0917718 -3.855441 -15.101454 -7.606226 24.101254 -8.340759 -8.945948 18.398497 -15.632496 13.185892 -47.041878 8.079973 -13.675569 1.2258991 -16.647951 17.381922 4.102437 5.677085 -12.953863 -14.757577 3.5008118 3.2139304 30.98477 -1.1582338 -12.874293 -0.49431533 -3.3706315 -6.330995 8.685493 -6.488001 6.163028 8.838792 5.8336535 -4.948903 -10.150054 22.272665 16.327538 -3.2547197 -3.991467 2.817523 5.4772677 -8.573735 17.620167 -18.544899 -17.156166 -11.298468 6.1181397 -15.11143 -2.4328516 -11.84445 14.931906 0.077883214 1.4362671 -15.497951 19.376074 -8.799666 -13.825995 -10.196085 4.512503 7.4257135 1.3295888 30.844326 -10.568065 -10.520048 19.59049 -10.972397 -14.511001 0.24275488 -8.829092 -5.4562774 21.741909 13.776105 5.316063 -7.3880196 16.650793 15.7372675 21.245884 7.17434 16.034302 -0.7325967 11.446649 -16.101332 14.614473 -0.9636551 8.925 12.899991	1,3-dioleoyl-2-palmitoylglycerol is a triglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl while that at position 2 is specified as palmitoyl. It derives from a hexadecanoic acid and an oleic acid.
11778517	2.0664885 3.8708265 -1.5363363 0.023441179 -3.2845411 -8.123646 -4.769311 1.1273093 2.5584562 5.7105627 2.9695015 -2.2818143 0.81683445 5.983515 2.8714013 -1.0891982 4.731198 -1.4691536 -11.207239 5.6980276 -3.4004834 -8.313946 -4.936935 -2.4261065 -5.7127366 0.47620025 2.3877904 7.6524415 -0.31231275 -3.6766107 1.243992 -2.550026 0.8733389 4.777651 9.445443 0.15474004 1.2147722 4.0489407 -0.15446205 -0.52591157 -2.9086113 3.8382058 2.1668432 -1.7939261 0.058204267 -4.754178 0.63779056 -2.0803726 0.265165 5.787001 6.526415 -2.6314335 5.038353 -0.098361716 4.445854 1.2256558 -4.084488 1.2270621 -1.7115309 0.13430363 2.4113767 -2.7259278 -1.900715 6.870373 -3.1976886 0.7369695 3.65979 5.0418797 3.4999433 -3.9837153 0.6950768 2.3675444 -5.758584 1.0839356 0.68807065 -2.7491891 -7.94786 8.2110405 2.548091 5.389759 -4.951494 -1.9023553 2.313141 3.625517 2.3702314 -5.067817 0.98272586 -2.6941612 7.307705 -3.9014707 0.07721656 0.6555035 0.915923 1.8917154 -3.1885905 -0.9323182 2.061316 -0.1925289 -0.78244203 -3.6774168 2.5954692 -4.2113905 -7.0627666 -0.673761 5.218063 3.306067 0.2798367 -4.850092 -1.3136718 1.2114074 -2.505611 -0.020811938 -1.5402367 -1.9566607 6.333929 -3.334189 -1.9607205 2.855468 6.325054 3.32254 3.7061126 -0.98845273 -2.9331625 -3.3710465 5.216989 -10.981265 10.494176 3.117239 -5.370887 5.1344976 3.4698715 1.953166 -7.572289 6.454293 10.321847 1.8319769 2.9084728 0.51359636 3.9093437 7.8710876 0.9814001 -1.1184105 -0.6864843 3.0135126 7.7899685 -4.9225535 -2.0730355 5.691735 -5.3699675 -1.0854169 1.8390344 -0.5611291 -8.329711 1.9744684 0.5735139 -0.50607115 6.7905207 3.5987916 5.60121 -4.601802 -8.905766 2.1374779 -2.6236153 -1.8845092 2.687056 -1.7086052 10.723675 6.932224 -7.804208 -2.8302486 1.2809623 6.92192 2.9434156 1.8543775 -1.6300546 -0.5238298 3.2386553 5.0882244 0.25698358 2.460754 -0.81119156 0.9001777 -7.0688148 -2.0947049 2.1700888 -3.2453732 -3.6465018 -1.6378167 1.7536397 0.4805781 2.9744318 2.803717 0.99285275 2.0981698 1.1911379 2.3228877 4.981679 -1.2631842 1.5558418 4.7507596 0.6343626 -3.0930371 2.3106723 7.145679 1.889526 0.24875487 2.0148752 -3.9849267 2.3486025 2.1350064 1.444218 -0.7296571 0.14197062 -3.9864883 -0.9157982 2.8263388 0.89207596 -2.0002775 -0.20499462 -3.780216 0.25628275 -2.7686768 -3.4163148 3.586903 -3.5213964 -3.677584 -4.593273 0.15144077 0.9858177 1.0314542 4.143305 2.5625613 3.9912648 -0.40974903 -0.9585734 -0.4211608 4.051299 -1.012981 -5.2548556 -4.9960413 -3.8974323 -3.8433099 -3.4577649 0.3677174 2.2002761 -0.8038504 -0.9297862 -1.6394368 -5.145967 -4.8094215 3.9847548 4.0306053 -2.0868492 2.818543 2.2339919 2.8288925 3.4485657 -6.827117 -1.4801754 0.9018009 -4.084961 -1.1731751 -2.7899213 -2.4236438 -4.4906135 -0.7572115 2.564308 -0.47593793 3.1339626 2.5601609 0.5747407 -2.7343917 0.3985678 0.22661409 3.8300765 0.37621394 1.3287863 0.5570435 1.1097178 0.6111953 -6.7054877 0.4931232 -0.68549097 4.544105 2.2838943 -3.6570902 -3.9275796 -2.0934932 3.7816684 2.8958666 -0.7591024 -2.390019 7.96049 -0.52032423 -0.35328692 -8.034512 2.0317712 -3.540795 -0.9516921 3.9164767	Multiplolide B is a 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8, with further acylation of the hydroxy group at position 8 by a but-2-enoyl group. Multiplolide B was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. The epoxide group has cis-configuration, but its configuration relative to the other substituents was not established. It has a role as a metabolite and an antifungal agent. It is a lactone, an epoxide and a secondary alcohol.
25244479	-3.2693386 8.544886 -7.7799497 -1.284634 -7.814981 -16.276356 -9.315739 -0.07130104 11.382009 7.4478774 3.9388254 -9.535912 -4.355387 24.086187 12.119539 -0.38106644 15.571724 -3.736126 -28.811714 8.304272 -6.645538 -23.391958 -5.0199523 -3.5371416 -5.0238523 0.14841835 -1.5287732 16.722603 -2.0407221 -11.56757 0.06550369 -5.4816422 5.5391846 11.597736 15.629703 4.5791097 -2.6935608 10.378608 -1.8338504 -1.2980889 -3.7187147 7.3353915 3.826823 -15.426887 2.6809592 -7.867924 6.1031394 -2.4892828 3.166999 16.926348 14.228249 -7.950952 13.562071 4.912631 8.0451765 5.9693007 -10.999353 -0.89313054 -6.067348 -1.2756679 6.0219917 -7.22354 -4.8840666 9.150017 -7.98665 -1.1970546 6.0237613 16.419937 -1.789365 -2.3840113 1.7734617 3.1360736 -14.210769 -2.56948 -0.4008496 -10.951305 -14.215326 17.31564 12.825772 16.976868 -4.937781 -6.117586 1.4883069 7.3486056 3.41869 -7.2133923 4.2457914 -7.256111 15.974973 -7.693653 -4.561745 -2.008862 0.4897912 1.2500021 -3.2334852 5.895127 5.8952312 6.897069 -5.4206843 -5.533654 3.6653998 -17.196524 -17.459507 -1.0389825 14.147293 3.3092022 1.6680773 -10.951761 0.5248954 -0.27776596 -8.535805 1.4716964 -3.3888385 -3.9258487 18.72958 -8.721556 3.1860385 -0.4147408 11.717403 12.193999 9.512631 -0.086392894 -10.068328 -5.9078293 13.640366 -21.948402 21.789482 5.311496 -11.424075 12.322228 6.905787 5.0673704 -18.018545 8.7782545 27.141907 10.67952 1.7227255 -2.2534456 13.318632 23.180668 -6.093602 -4.796489 -8.609866 5.500026 17.67676 -10.642122 -7.0519123 8.652293 -14.666017 -1.3190527 8.084115 -3.53078 -30.540253 6.803564 -2.242365 -0.4802595 17.707954 6.472455 8.012451 -12.369318 -11.724251 5.822485 -4.7398825 -4.9205546 10.587634 -4.1890836 23.533169 13.709272 -16.277102 -7.720792 4.259652 15.215337 8.540065 0.57438624 -2.4204414 -4.3582644 5.3763556 11.047394 -1.4979298 4.9105797 -1.1031355 -1.2620628 -16.871147 -8.818615 3.2294984 -12.330239 -16.461206 8.611397 3.1910174 2.7596984 11.697537 6.4282045 0.9223422 3.9681187 -2.2249985 -2.6146104 9.222572 -5.3803353 -0.033737835 2.492397 1.0095514 -11.572763 4.585374 15.942587 -0.35137552 2.3816621 3.890621 -7.1990247 9.5982065 6.885137 -0.50710356 8.5286875 -1.94799 -5.943688 1.3342336 2.6605816 -0.37656808 5.591648 0.27003056 -9.158431 1.4708343 -13.568158 -5.7312603 1.9327534 -8.658725 -11.173664 1.8076489 -2.8279555 7.53202 -6.0090413 9.786043 14.074407 7.3179674 -5.3864765 -3.05075 -0.594299 4.881173 -1.448236 -6.746554 -10.576309 -4.198006 -6.387878 -10.160914 1.9601538 2.944664 -5.4144397 4.6883984 -0.022453964 -5.5081244 -10.2095 6.2423882 7.5390267 -2.1059995 5.935608 2.3238785 4.581944 7.0921354 -12.406064 1.3946748 -3.6565068 -7.2795205 -6.5542717 -10.313756 1.2039887 -11.883755 1.3128998 3.134013 -0.13093597 3.5876021 4.770329 7.2374163 -5.763093 0.12529238 13.936608 11.67335 -1.7273345 6.601924 6.6836314 3.4496274 -1.4184419 -18.106333 -7.315979 -5.493206 11.706632 9.730398 -13.6723385 -4.7709765 -0.64989 12.425159 5.296692 0.3792504 -2.582487 21.143978 -4.089073 -1.0524194 -18.331207 5.505506 -5.9988074 2.4804447 8.719312	27-O-demethylrifamycin SV(1-) is a phenolate anion obtained by deprotonation of the 5-hydroxy group of 27-O-demethylrifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 27-O-demethylrifamycin SV.
45266701	2.099722 9.34338 1.948064 -5.1993065 -1.0192579 -9.835604 -4.522891 6.013125 -1.7542896 3.208805 7.4914494 -5.275984 -0.5945392 1.2789032 0.76590866 -4.281496 -0.10839321 0.20658873 -9.536717 4.6639123 -8.515138 -7.6020465 -4.8321724 -7.3587103 -4.002618 1.8090682 2.1623895 5.0359497 -3.5004306 -7.576011 -2.4213612 -4.8274903 0.10160214 4.241564 4.118089 7.003681 1.36265 6.342068 -2.1902385 4.75117 -6.5886626 0.5187563 0.3301077 -3.4342246 -4.861257 2.2342649 5.0535207 -1.0847384 -4.661995 2.473886 11.148342 0.47952512 4.43654 4.5636806 4.264307 -2.5980835 1.4330394 -2.0258958 -5.6343913 -1.6998181 1.6266004 -3.385695 2.1569142 3.5897558 -0.8569955 3.2436438 3.3846166 0.63357484 0.22319114 1.2611355 1.7008954 5.116964 -5.9394255 0.78239 -4.0831285 0.08514103 -6.3193803 1.6993611 2.9459789 5.271849 -2.522646 -6.629418 -0.42543596 0.90970695 -0.21150918 -4.194473 3.4278102 3.5525188 6.7011037 0.40176365 -1.6715862 -3.424124 0.54764974 1.8767164 -1.3709968 3.859092 4.612899 -1.5585479 -3.71478 0.74593526 3.207232 0.45035124 -5.994938 -4.694806 -1.1081401 -3.760383 -2.5238838 -2.4176257 2.1795678 3.4668753 -4.287856 -5.55207 -4.791459 0.22746128 7.2879376 -0.9713277 0.09493214 0.51377 3.3959906 4.8207903 5.7758083 -1.4041173 -9.360832 -0.9905782 5.2219615 -6.5986457 8.221046 8.860965 -0.16394474 2.834551 6.7714925 1.722717 -7.436986 5.0168314 7.469654 0.9377664 0.5389282 -3.692666 8.584176 2.6472325 -0.7236084 -2.4919643 -1.472398 5.595616 9.813866 -9.263928 0.27868956 6.028729 -3.4241235 1.1211839 6.0270452 -0.7885693 -9.977945 -1.0007626 1.3834043 1.1796051 6.2909765 3.5161057 4.5853696 -3.925307 -5.8707657 1.0683523 -5.0618467 -3.9758384 4.379385 -5.203982 9.409894 2.0399168 -6.87133 0.38252985 0.56498426 2.771649 5.887211 -1.9951365 0.03702026 -2.3194673 8.864615 5.921567 -1.1464703 -5.8033376 3.7882383 0.016807422 -5.9229918 0.7478041 2.0074513 -0.003338933 -2.4304523 1.637027 2.2044694 2.7969186 5.0368295 4.742342 0.5894493 -2.0355442 -4.8370314 -0.11866622 4.029006 1.4246478 -2.8966167 -2.4850662 -5.4344354 -4.38771 3.9379253 5.9290104 2.6348407 0.6989459 1.6750379 1.2271149 6.924962 5.0983157 0.30351514 1.4785689 0.11750637 1.1958905 1.7609197 1.1691713 -4.47712 1.2886721 5.490938 -1.6181803 -0.4677034 -2.288353 -5.05038 1.6637353 -8.698306 -1.4503349 2.5485592 0.16064987 -3.2195604 0.169506 -0.34108627 7.2583694 -2.2797453 -1.3114344 1.8869683 -2.189365 3.0581887 -2.992439 -0.33019882 -1.2703882 2.227117 -1.9570576 -1.210329 -2.4734511 5.3584146 -2.0984316 0.13394862 1.3096514 -1.6799564 2.982307 5.469555 3.379318 2.6824443 0.9194925 -3.0742762 -0.20118773 3.7055075 -5.4588675 0.72115564 -2.35862 2.2409577 -3.8771865 -1.2393727 -0.37898394 -0.9122446 -0.5336577 -0.38033742 1.3935859 4.50977 -2.1838536 2.3475797 1.643535 3.5349936 3.009947 10.665391 1.853699 2.457199 -3.7945461 -0.001480326 1.3818073 -1.6374395 -4.372215 -3.7292423 2.2145767 7.051936 -2.646597 2.0308828 -1.0787401 3.8831563 -1.147841 7.7190185 0.78770095 6.39121 -5.5229177 1.5307876 -5.7153225 -2.1302187 2.5239222 3.2958589 5.3231664	1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-) is an organophosphate oxoanion resulting from the removal of a total of three protons from the phosphate and carboxy groups of 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate.
3019	-1.3461535 3.6965747 -4.0406356 0.81225264 -1.840955 -0.69504046 -2.958029 -0.048005998 -0.9491257 -0.7592825 3.1989343 -2.0232697 2.4790533 3.6870213 1.0699289 0.04028514 1.6826501 1.3508965 -5.989787 2.5490324 -2.9753556 -1.1656436 1.0802971 -2.3853126 -1.3789862 -0.620672 -2.1943662 2.7607727 -1.5915809 -3.332843 -2.886248 -1.329285 3.8012085 5.321623 0.2522718 3.7397077 1.2891347 0.41039276 1.4840293 -0.9869935 -0.20558761 -0.3940147 1.7221662 -4.1017895 -1.3355494 -1.7918992 5.3220253 -3.1795056 -1.1308186 -0.3170852 4.6059685 -0.04723108 3.1987102 2.885523 -0.29132423 1.878297 -3.2867925 -3.107558 -2.4927478 0.032580107 -0.32750914 0.9382976 -0.7455581 2.7015195 -2.188113 1.2325768 -0.050937116 2.6510272 -1.3234674 1.7132566 0.88637793 3.5585296 -0.7885198 -2.7659464 -0.9347527 -1.3018614 -2.5360942 4.134863 6.6921797 6.3535733 3.1340787 -2.3055573 2.2506304 3.0481403 -2.0222871 -0.88248265 0.65054154 -0.64084727 5.8046823 -1.8843238 -1.6395051 -3.818117 -0.38257432 1.5452433 -1.3605129 3.5558605 1.284912 0.062303573 -3.8667235 1.1948986 -0.29489964 -3.850877 -3.8723633 -0.80990905 2.958151 -0.055356786 1.086134 -2.3645692 -0.056726485 2.7382019 -1.456946 -2.422898 -2.1375163 -2.5799687 2.2986305 0.22314388 1.7493273 -0.665037 -0.06059902 3.029826 0.10920018 -2.9960186 -5.540225 -2.6112723 4.6147323 -3.8420165 4.7573795 0.64285254 2.402978 2.78388 3.058126 -2.6169019 -5.761059 1.0829593 5.3452086 1.345798 0.94259274 -2.7846525 1.013232 3.9345074 -0.42803943 0.36851436 -0.49936214 1.3732703 5.5838175 -2.6377552 -4.1833663 3.7090902 -2.5680683 -0.3522805 3.7252998 -2.0922601 -6.745303 0.74868345 0.15473452 -1.3844125 3.0947273 -0.11323784 -2.8989346 -4.154096 2.3717473 -0.047466606 -5.5840254 1.5537807 1.9060135 -3.477707 6.884613 3.4314418 -2.720877 -2.2653465 -1.7131414 -1.2024864 4.655764 -1.9253839 2.9754522 -2.4623582 2.4597085 -0.38632292 -0.73572135 2.6957288 2.1713192 0.8205162 -2.3663807 -2.708862 1.7625791 -0.16943769 -6.2334914 4.148794 0.022953367 -0.6344784 6.624902 1.5594382 -0.025973506 -2.3821683 -2.2715807 -1.8013992 3.184141 -1.8740807 -0.20552725 -0.977659 1.5485824 -6.2653413 2.6730628 1.8596954 0.9035242 1.8400064 -0.21344677 -3.3045166 3.4235244 1.9585543 -1.007197 6.335684 3.6925569 1.4434569 5.93315 0.54824746 -1.3696065 2.6252692 -1.340292 0.74553835 3.63988 -8.917135 -2.4885452 -2.656039 -5.233414 -2.1867468 4.1099944 -5.68269 2.3302107 -1.8861952 2.6019027 7.6662545 3.586598 -0.67056215 -0.67732686 0.08227953 -1.8238342 1.9106588 1.4906545 0.33065966 1.1956576 -5.9465823 -2.9395323 2.1464574 -3.7916377 -2.9258678 4.3124084 1.0345894 -4.248231 0.030876301 1.4223801 3.2133398 3.71238 -0.92126024 -2.9116306 0.25416923 1.6007609 -1.5920161 1.1597061 -4.4404855 -0.40011913 0.38555026 -4.7890553 2.114968 -4.937968 -2.2967887 -0.54397666 -0.25659797 1.6245259 2.5423584 1.1197773 -1.6069877 0.047134526 5.7938704 5.116221 -5.334551 2.7694314 5.204769 -0.50093067 -2.521472 -5.6016245 -5.3669944 -4.219915 5.2068567 3.5364945 -1.8708677 0.20299494 1.0753814 2.1227822 -0.05979664 1.4009303 0.90220237 3.8998096 -2.5943844 3.0862484 -0.79680663 2.593101 1.8371668 -0.2011312 0.51704454	Diazoxide is a benzothiadiazine that is the S,S-dioxide of 2H-1,2,4-benzothiadiazine which is substituted at position 3 by a methyl group and at position 7 by chlorine. A peripheral vasodilator, it increases the concentration of glucose in the plasma and inhibits the secretion of insulin by the beta- cells of the pancreas. It is used orally in the management of intractable hypoglycaemia and intravenously in the management of hypertensive emergencies. It has a role as an antihypertensive agent, a sodium channel blocker, a vasodilator agent, a K-ATP channel agonist, a beta-adrenergic agonist, a cardiotonic drug, a bronchodilator agent, a sympathomimetic agent and a diuretic. It is a benzothiadiazine, a sulfone and an organochlorine compound.
9872620	1.7772561 12.1947775 -1.1551014 2.0788655 2.6385937 -16.313133 4.197029 9.766982 11.044239 2.3768675 3.9048238 -7.4925156 -3.885041 12.7789955 2.2287893 -2.1423616 5.849035 -0.7835502 -22.233454 11.538446 -9.572076 -11.008059 -11.496165 -4.289358 -9.3511305 0.3863806 -2.1918206 8.762366 -1.8758755 -5.719096 -1.3248653 1.3491709 5.51119 6.63412 13.503581 2.4194388 2.4151394 7.5739617 -1.4533072 -4.218567 -5.745061 4.164479 -4.483497 -6.740242 -9.193364 1.5746208 4.398096 0.957344 0.8772315 3.6011915 11.6974745 -4.0373464 6.0946946 7.193446 10.2644 -4.6247144 -4.0379434 -2.3800702 -8.430332 -5.577458 1.8322589 -3.0155513 6.096599 7.85108 -4.261492 2.1801145 1.5477278 2.3047433 4.4451513 -0.047713455 3.1092358 4.7511573 -11.890866 5.5829186 0.61065966 -1.3102878 -11.693448 8.753078 4.583957 3.407319 -2.909852 -8.182809 -0.73569614 1.9339864 -2.9439566 -2.085979 11.294312 3.8901227 8.466061 -6.363211 -2.2986233 -2.0379603 3.7400968 -0.05867879 -5.5325327 0.84407157 9.92348 -2.8282409 5.0399475 -0.94209814 6.8147774 4.2433414 -13.049326 -2.5920312 3.75809 -1.2586331 3.620787 -0.35904112 3.7027576 9.965953 -9.286367 -2.2589307 -1.321546 -0.2750691 11.711512 -2.760132 -1.658087 -1.8983635 9.655115 6.13172 9.779527 0.38970393 -19.78195 -1.2345679 6.1778636 -12.818228 15.776802 8.386675 -3.2407713 11.984842 5.0350122 2.308031 -13.656516 11.139619 21.440378 1.8794336 12.4868965 0.05403535 13.901378 12.824736 -0.13272047 -2.2611496 0.6658737 7.4156795 18.53354 -6.7149444 -3.4777582 17.556013 -12.508581 1.9939579 11.202529 2.1465063 -20.337374 -0.4969435 -1.9228927 5.4434247 15.472383 10.430842 10.6607485 -5.3987527 -7.354675 0.8019597 -17.664185 -1.3596829 4.0689416 -8.501138 21.33124 4.2353244 -8.874751 -3.9944148 7.09199 7.7794523 10.577662 -6.6720653 -0.5892817 -3.6975276 13.976558 5.1212435 4.91888 5.275606 -5.0127573 0.10573475 -4.619639 -2.0455236 6.9563575 -3.2315886 2.320711 -3.7129378 0.9372661 -5.0886097 8.193077 6.1519456 4.3341546 -1.0291613 -4.753027 7.4294763 4.022212 -4.324274 -6.4168153 -0.25094202 -5.23855 -7.1574144 9.167577 9.2889805 6.997013 4.2812705 -0.9789835 -2.8910577 5.1403503 9.47288 3.2082286 2.3286688 -3.995798 3.506422 -0.66736937 3.9113116 -0.94525063 5.4477577 7.1741714 -3.1146502 -5.21314 -8.909469 -2.9718902 4.840612 -4.9758444 -9.685494 -5.031918 -2.6126788 2.762738 -4.2692313 0.9459052 5.6605906 0.5539941 3.316185 -5.434525 -3.1197143 8.958073 -2.2930427 -4.89774 -3.8787267 1.8852502 -5.5449085 -4.080054 -1.9692984 8.437986 -1.751287 0.72615093 -4.1528006 -0.13659911 -1.5329936 5.505691 4.5479364 2.3858516 3.1270561 0.99364936 7.461226 -1.0144066 -14.817476 -3.2950048 1.5743413 -3.9378176 -3.283328 -2.197611 -0.22798946 0.73787946 -3.8536658 3.9794488 -0.035601377 2.0423934 -2.6721997 2.8747928 2.9845514 4.9073396 -4.0800867 13.798822 8.267808 -0.050423756 -9.414932 -0.059371226 1.9820278 2.1826909 -8.33459 -8.420487 -0.6998383 5.539721 -11.167336 -1.2194345 -5.548817 6.087397 -0.99555844 1.378386 -6.9322467 12.136703 -6.1397715 2.220966 -7.434777 -4.7769527 2.0917943 5.6449957 5.3919396	5-bromouridine 5'-triphosphate is a pyrimidine ribonucleoside 5'-triphosphate having 5-bromouracil as the pyrimidine component. It is a pyrimidine ribonucleoside 5'-triphosphate and an organobromine compound. It derives from an UTP.
24965990	1.0167143 9.125102 -4.9022675 -6.552363 0.12844467 -6.952462 -14.505699 5.2557106 -2.7678957 3.3882265 9.7369995 -10.999486 -1.142015 12.390079 3.7271552 -1.748356 6.0673084 2.5284827 -12.642966 7.468598 -8.20879 -0.7977527 -5.153235 -9.28962 -2.3701656 -1.0466534 -2.2463188 12.28199 -4.0194683 -7.1442757 0.6525937 -0.7080535 4.518592 8.059938 2.5573978 3.7063642 6.1695094 2.9707205 1.5174417 -2.8926861 -4.723498 1.9264894 4.5409393 -4.5738134 -2.268037 -2.7498035 10.767868 -8.551984 0.12030481 3.574921 8.237249 -1.4209017 5.4902697 2.0115502 -1.9007506 1.8504963 -5.947061 -4.34568 -7.6990542 -0.2513516 1.7005687 -2.585794 -0.9328163 6.489765 -3.908193 0.8486933 -1.7204365 2.2406507 -0.54143065 4.180745 -0.059751887 2.1445367 -2.8314 -2.3076835 -3.4591193 -0.44940132 -5.1088424 11.706614 11.362342 11.404924 0.065861516 -5.702967 4.3118806 4.3234468 -0.9260807 -4.2866454 1.667047 -1.0627441 13.8123455 -7.3377495 -5.009916 -9.114782 -1.8699832 0.7728399 -1.8645176 4.898216 -3.6234531 0.5085617 -7.7088833 1.3850332 -2.6979997 -8.772253 -8.267232 -2.4667442 5.4948716 2.3356209 -0.38989124 -5.926328 -1.74363 6.5762525 -2.6056528 -3.359414 -3.477641 -3.3676574 11.90267 -7.3415284 2.7875736 4.012201 4.9248548 8.45097 2.605068 -4.112592 -7.2909827 -1.0216689 9.257474 -8.708535 13.0026 7.984347 0.7303892 3.8182209 5.5563283 -0.0020469055 -15.505674 7.490646 12.800185 4.8922668 0.45869824 -4.4088254 5.06386 9.0599 -1.5016733 -1.0180677 1.4560934 4.8758497 10.80681 -8.1647 -6.559061 8.706913 -9.839926 1.5427741 9.484489 -3.4729378 -11.884533 0.56445867 -2.4998944 -2.2840152 5.223238 2.0355926 2.9394262 -9.648373 -2.4230955 -3.3505633 -11.375388 -3.3206432 3.7447088 -10.30505 18.069294 6.2994666 -4.830348 -2.5926747 -1.3387899 -4.0242424 10.3799925 -1.8822134 4.983669 -3.447638 1.6117939 0.38758752 -5.039335 2.9250984 8.40871 0.19845837 -5.0112305 -1.9557612 7.2459784 -0.9041326 -7.9746995 6.3659015 -3.5882552 1.8094537 15.46072 -2.849547 -0.77369136 -2.8456 -5.8771133 -3.5045688 -0.36532062 -4.1824384 0.1870172 -0.5860985 7.667548 -8.573419 1.1628633 4.0484333 -0.21413457 5.784705 1.8064996 -3.3706837 7.792162 7.0001626 -0.74810046 8.15087 4.7255845 6.4113646 8.0977335 4.016639 -0.12517853 1.7285202 -6.6524644 -0.97074324 8.297439 -16.992544 -10.256023 -7.8395185 -8.683173 -0.3287785 6.6904316 -9.327311 3.8039477 -3.5953279 0.77924776 10.416121 4.361314 -3.6472251 -1.0633148 3.1567416 -1.1307383 4.0341487 1.5376929 0.27867272 1.4671382 -11.640871 -10.012602 2.5081244 -4.389092 -3.830409 7.3860598 4.1007485 -9.316058 0.020798936 7.0702553 7.7066774 10.785022 -1.9485139 -7.3361616 2.0470545 5.219652 -5.667002 0.33262512 -11.611024 -2.7960455 -0.89074636 -8.559487 8.252746 -10.860071 -1.4340994 -6.2500687 -0.6078226 2.9675977 7.226129 1.7816894 -2.9877172 1.374663 10.418327 16.855953 -10.419381 2.6752937 3.8500342 -6.5237637 -1.9304591 -10.187625 -7.0490074 -4.8083134 8.732081 3.0327084 -4.04548 2.1014924 -2.9211283 3.700842 -2.8551722 2.3445094 -0.2463038 10.30976 -7.284565 3.2302268 -7.0121093 1.15858 1.7315524 -0.6861199 3.3099868	Suvorexant is an aromatic amide obtained by formal condensation of the carboxy group of 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid with the secondary amino group of 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole. An orexin receptor antagonist used for the management of insomnia. It has a role as a central nervous system depressant and an orexin receptor antagonist. It is a member of 1,3-benzoxazoles, a member of triazoles, a diazepine, an aromatic amide and an organochlorine compound.
45109801	6.444941 6.695097 -0.49863756 -2.2828794 -6.762883 -4.3733296 -5.5251336 -4.370075 1.7380524 5.8153214 7.845429 -4.9275885 -0.49226665 10.108247 -0.22040163 0.8370519 15.189683 0.054304928 -7.9611073 4.136591 -1.2217966 -7.8948574 -7.7875333 1.3554341 -7.583797 -1.216718 -1.2651981 11.60695 0.5132731 -2.9912324 2.488609 0.2275382 -1.0474172 6.387774 9.247884 -2.172924 -1.4824607 4.9198103 -1.8375018 -0.5089578 -5.2279744 2.5543983 12.20268 -4.4661345 -0.56154525 -4.843906 -0.52298564 -2.2415962 -3.8085577 0.84409153 8.255423 -4.3191915 1.945304 2.2443957 0.7338756 11.772895 -1.8354133 6.600927 -1.0120399 -0.7857355 7.0666666 -6.6327553 -6.1465716 14.697509 -2.0912316 -2.6784434 3.901594 4.3862615 3.8962142 -0.8660929 -4.175829 1.1104097 -6.0226507 -1.8614235 4.640523 -3.319653 -1.0853534 12.569363 4.573202 7.3546953 -4.075336 -3.2401068 -0.64517313 10.274947 2.544357 -6.989236 2.0542765 -4.2752175 12.658074 -4.024339 4.094601 -0.36677855 -6.007622 3.3438516 -5.6024857 5.3564253 0.47305557 1.7751405 -4.766127 -1.2410156 3.9406285 -10.00158 -8.570581 0.15651551 6.328914 6.1235027 -4.2976646 -9.139823 -4.515141 9.04002 -5.702773 3.9705138 4.087168 0.36776847 8.458965 -3.986456 -1.9840444 -4.650954 6.5263724 5.030915 0.80423176 2.4663348 -5.3307595 -3.2142386 9.133115 -10.226809 8.855967 1.2449838 -0.7199199 7.8550863 -0.552292 0.72733516 -10.895296 3.5346427 11.941864 4.545478 4.374053 3.8459036 8.649981 6.6314106 -2.839849 -1.9102008 1.4619143 4.203338 1.2825347 -5.5828023 -7.568583 5.1640453 -3.0173743 -2.1702676 -5.16648 0.5541806 -6.848519 4.5752406 4.2658525 -0.28544062 3.9963217 4.3184795 4.3271284 -4.264134 -4.4126577 1.8817734 -4.636608 -3.4049435 -9.50852 -1.0224673 12.462225 3.233178 -6.2918367 -4.831533 -1.3502926 5.4770303 1.6286616 -1.3790337 -2.3197227 -2.7988026 -0.17587793 4.3079705 -1.6002707 5.0433946 -4.480471 3.7056055 -7.9250717 -0.26844406 5.195598 -0.8427739 -7.216978 3.2044404 3.7923386 0.9477541 7.2444715 4.11258 5.1058407 -6.5205293 1.6096709 0.37183404 10.778192 -2.2497191 2.6422071 4.350345 1.7681888 1.524758 3.677959 9.407321 4.2790675 2.3659244 6.182125 -0.6748965 3.455344 5.8500524 1.0324647 -1.5808461 -4.1769757 -8.713601 4.5241714 1.4597949 -0.37182415 -4.1389623 2.0081491 5.932 5.9920936 -5.0955157 -3.071439 -0.26476723 -2.0448954 -8.608376 -1.7331932 -0.15969048 1.0169013 5.245654 0.66781247 0.94178194 4.1059937 -2.7734337 1.6866657 5.6275816 1.5002595 -0.06761998 -3.556105 -9.373459 -3.2518802 -2.1356282 -8.51505 1.6672101 -6.6421714 -5.3946366 -0.44688237 4.4654055 -4.4084854 -5.6590157 3.3462436 1.7065334 -2.4808657 1.4344665 1.6212378 8.445609 4.814042 -4.264026 3.0613735 -0.85141176 -8.550182 -0.75135696 -3.9124663 -0.0024142563 -4.8327847 -6.1774325 1.752579 -1.4313463 4.3746405 -3.0477955 0.40069127 -1.3354616 -2.411636 11.367555 5.461766 -1.011656 -2.3350267 4.0068083 -4.536951 -5.499544 -14.236541 -4.7641087 -5.6041317 2.319945 -0.42783052 -5.264531 -10.073945 -1.1720352 8.302983 2.2044406 4.9458 -2.107502 14.025625 4.8687763 -3.0572567 -11.620836 3.2536736 -4.735022 2.6063454 8.53432	Gibberellin A20 methyl ester is a gibberellin ester that is the methyl ester of gibberellin A20. It is a gibberellin ester, a lactone, a methyl ester, a tertiary alcohol and an organic heteropentacyclic compound. It derives from a gibberellin A20.
2724170	-0.48468965 1.8056675 -0.23149395 -2.1520443 -0.28985003 -2.6552415 0.13038279 1.5814308 -1.2049217 0.93646824 1.0219399 -3.9811535 -0.7803755 -0.20798613 -1.1048591 -1.3434933 -0.65608686 -0.61122465 -3.7849324 2.0938601 -2.5234573 -2.7793245 -1.6374747 -2.7883172 -0.9222395 1.2543042 0.3287804 0.86339355 -1.3998655 -2.715359 0.11822803 -0.8434968 0.84586316 2.2431557 2.171374 1.7459599 -1.3100461 2.3960445 0.06334935 2.435204 -1.4257926 -0.2855844 -0.406819 -0.39070612 -3.028234 1.2582233 -0.42125997 1.3877413 -0.9105829 2.4414675 0.96156776 0.537444 -0.119161986 0.8962412 1.0526251 -0.077214286 0.59057665 0.20008853 0.021401733 -1.583061 -1.0393724 -2.2060988 2.6781816 2.9805605 -1.7601815 1.4761285 1.2962136 0.68721515 -0.5504226 0.514035 0.9467468 1.5485932 -1.9956383 0.13397887 -1.5467418 -0.61066884 -0.8281086 1.7998439 -0.06837773 1.5648628 -2.3664055 -1.3702489 -0.3532676 1.3131742 1.4538748 -1.1700195 0.22548148 1.6941518 2.4230294 -0.057968214 -0.57998705 -0.037868872 -0.007832873 0.95951474 -0.27260995 0.63403416 0.13982205 -0.42629266 -1.1307913 0.6476802 1.4854511 1.2104627 -1.736916 -1.3101473 -0.84123623 -0.35095274 -0.3624792 1.3755469 -0.21085078 0.65484273 -1.3097079 -0.91131794 -1.9616005 -0.61394775 0.62790835 -1.1954817 0.81834835 1.5534952 1.0972763 2.7097385 0.8886595 0.92750704 -3.084581 -0.24297053 -0.07630225 -1.3059016 2.8897066 2.9148607 -1.4352841 -0.2709283 2.8904128 0.25217533 -1.87551 1.5152494 2.8860786 0.19857806 -0.42538357 0.36389863 5.2920423 -0.15836157 -1.3800368 0.62437713 0.73030436 1.9554445 3.9462402 -3.463473 -2.203708 2.66571 -1.7751951 1.4803796 1.5648596 -0.6332823 -2.4014573 1.0380266 -0.1371401 1.6051843 3.4903343 2.1798973 2.5857344 -0.3561633 -2.728064 -0.022851408 -1.0320989 -1.9101827 0.58807987 -1.9914049 4.432457 1.4854186 -1.0606874 0.5764176 0.19089127 1.826479 1.1561456 -0.20927636 -0.6587542 -0.61731994 4.9137826 2.5433323 -2.8913734 -3.8163116 1.0601383 -1.5366073 -3.056629 0.2594725 2.2844632 1.6440301 -0.28217086 -0.53530395 1.6226965 0.91100574 2.4333751 2.8485754 0.8214662 -0.9439277 -0.84249306 1.4968003 0.7515001 1.0686692 0.6134855 -0.84157443 -2.3857856 -0.6201514 1.0620788 1.7553921 0.5793317 -0.8091754 0.9605456 -0.08661291 1.4626378 1.3635896 0.6522092 0.63737094 -0.4304059 -0.78038555 0.83704495 0.25764406 -2.1255286 0.17629886 2.5964816 -0.7083249 -1.2587305 1.1602046 -1.7448584 2.2816036 -4.2161107 -0.2197139 -2.4002492 1.1809046 -1.7391144 1.3887614 0.16361576 1.7932305 -1.8417871 -0.99353313 0.24400938 0.2285701 1.8747108 -0.040411137 -0.88501376 -0.7187109 0.1503227 -0.42059648 -0.10370653 -0.027980477 1.0481137 -1.0755998 -0.5979735 -0.89389277 -1.5207065 0.45749366 2.6223683 0.9279102 -0.631741 1.4589213 -0.25152674 -0.19518416 2.2900708 -2.770292 -0.2049934 0.2413887 -0.50655 -2.5274904 -0.1713727 -0.16146906 1.5173973 0.30939674 3.003157 0.3890254 2.11121 -1.2867067 -1.3076406 0.18685338 1.1796211 1.1626368 3.0183682 1.1920226 -0.39817572 -0.8948618 -0.23634532 -0.9605882 -2.3230734 -0.78514147 0.3528031 -0.13968074 3.0708435 -1.7537941 0.26762348 0.2810496 2.0908942 0.48573416 2.9960535 -1.0262184 2.1734989 -1.3752377 -0.4868304 -3.2777565 0.40032184 0.29258153 2.0437388 1.7583271	D-homoserine is the D-enantiomer of homoserine. It is a homoserine and a D-alpha-amino acid. It is an enantiomer of a L-homoserine. It is a tautomer of a D-homoserine zwitterion.
19034555	3.9165218 2.1825173 0.22042099 -2.2220426 -2.052532 -3.5944645 -1.3011703 0.16704448 0.29564214 2.3197606 1.561554 -0.81905955 -0.99799645 1.6443619 -0.75217223 -0.046844177 2.8758066 -0.79648805 -1.4531889 3.3524024 -3.4565935 -2.1151354 -3.6199596 -2.1141462 -2.8531768 0.50417024 1.3604182 4.807798 -0.27891883 -1.3678893 -0.28735837 0.8562064 -0.09207833 2.3804379 4.5290284 -0.4179498 -0.2704421 1.8145857 -0.38049453 2.0265062 -3.4906511 0.8462924 4.1529922 1.7947966 -0.0060153306 -0.06493349 1.5680807 -0.61000276 -2.2291024 1.5680952 3.2328606 -0.5276819 1.351907 0.15128937 1.2878941 2.0979187 0.9750582 1.9375695 -1.265027 0.2680021 2.361671 -1.8656129 -0.97805655 2.0720286 -1.6955951 0.33927658 0.22231464 0.8538338 1.0756245 -1.2094716 -0.66161716 2.635426 -1.6011713 -1.2054458 -0.0028125942 -3.5024889 -1.9325349 2.7074027 1.0933942 0.8259174 -2.3016493 -2.841381 -0.8441289 2.3027916 2.327093 -3.481794 1.551212 -0.7228676 3.4049299 -1.4747201 1.2687128 -0.9534198 -2.209812 1.9893116 -2.1099625 1.2295324 -0.69741017 -1.1243846 -1.8627393 -0.59435517 1.8318076 -3.3997827 -4.059104 -0.43724886 2.723286 0.4585884 -3.5632005 -2.2547185 -2.5517576 3.0029204 -2.07267 0.5921291 2.9820108 0.70792997 3.6144228 -3.3862293 0.4193054 0.1338276 2.9016275 2.2280831 1.1917365 -0.2911591 -1.6596972 -1.077827 2.1025846 -3.4437077 4.010733 1.9905239 -1.831642 2.0972898 1.8754739 1.264837 -5.0327234 2.1413023 4.2870483 1.0192982 3.483923 1.2229764 3.5864792 2.5875177 -1.4724817 -0.13970953 0.27272698 2.4215426 1.0005976 -1.0107303 -1.8947856 3.9111218 -0.8992315 1.1003782 -0.69608045 0.6187342 -1.2453585 0.11958793 1.7890729 -0.8912106 3.3114817 1.3231831 2.391559 -1.3419017 -4.7270784 -0.08631384 -2.7003067 -1.2396226 -3.5414052 -3.7491376 4.445393 0.59520453 -1.277381 -0.58638275 -1.6674695 0.23228233 1.3967793 0.2196148 -1.0110252 -0.8248062 -0.25802553 3.5200827 0.1209366 0.9055502 0.5962702 1.8498725 -2.4359913 0.59864724 0.72302246 -1.3558198 0.3689918 -1.1426431 0.65011114 1.5204633 3.9035165 3.01528 2.5916376 -1.4980878 -1.407479 1.9854547 2.403692 0.27075452 0.544363 1.1793288 0.85800034 -0.025597304 1.9996281 3.235882 1.4075202 2.1652572 1.1193467 0.63119954 0.07660234 3.6295238 0.2693385 -0.5268616 -1.3598998 -0.34547934 1.9520411 1.4510881 -0.7964327 -3.10203 -0.99059755 0.29969501 2.5742805 -1.6170086 -1.2274184 0.6840318 0.5545311 -2.541675 -1.1413288 -0.05671765 -1.4746537 1.5289562 -1.5893966 -0.9833032 1.7635094 0.44360006 0.86148393 1.2592095 1.3175792 0.526467 0.54397166 -1.4105372 -1.3039341 -2.005703 -2.048363 0.33284026 -1.5204384 -0.52431995 0.5162225 2.4805348 -1.2065979 -1.9041919 2.1461775 0.64434946 -0.182569 2.0558248 -0.32569495 3.4212542 2.77066 -2.8895993 0.08624915 0.043041028 -2.3106935 -0.03735681 -1.039381 -0.5719944 -3.0266116 -1.4686688 0.2030406 -0.4660655 3.0436506 0.57022065 -1.5079821 0.41754252 0.21813396 2.2506526 2.9647813 -0.7008019 -0.41961157 -3.0988564 -2.1798794 -2.2401178 -2.593446 -1.8472295 -0.06957629 -0.96720505 -0.2210289 -4.1589637 -3.3848808 -1.4939842 3.0960047 0.8853875 1.8144103 -1.4028147 4.3563023 -0.6798078 -0.7842236 -4.912787 -0.15918906 -1.5155181 1.6637437 2.819614	Trans-4-hydroxycyclohexanecarboxylate is the conjugate base of trans-4-hydroxycyclohexanecarboxylic acid; major species at pH 7.3. It derives from a cyclohexanecarboxylate. It is a conjugate base of a trans-4-hydroxycyclohexanecarboxylic acid.
47641	-1.8362018 6.632994 -1.9514425 -2.8094053 1.5314546 -6.2424755 -8.363285 3.8149173 -8.756779 5.4657836 7.693654 -4.9787393 3.0942922 6.4723196 6.078554 -3.545537 2.94859 1.9198948 -9.465461 4.663774 -4.81328 0.09587288 0.824888 -7.588619 0.5249642 -0.32029724 -1.2213827 8.202552 -1.4986315 -6.3774986 -1.6387444 -1.5338748 1.1055869 2.1405933 1.613492 4.218849 3.7295434 3.9801192 -0.1652892 0.29934958 -2.824432 1.5189639 3.6316907 -4.4571304 -2.9983664 -1.9071897 8.06099 -4.25177 -1.5169866 1.0609045 7.389213 0.11902882 3.6977682 2.193203 -3.657279 -2.7937028 -3.3806996 -5.3753853 -5.013375 -0.035541493 -2.5472395 1.3770064 -0.561576 3.9092598 -0.9227632 3.720584 -3.158338 -2.3265474 -1.3964841 0.02692204 -0.9740175 2.8390505 -3.0712085 1.9975822 -1.884145 -0.5901551 -2.931164 7.2563148 6.196493 7.5037003 3.4112005 -1.3092437 2.26634 -0.030719303 -2.9681253 -0.86404556 2.4088955 -3.676819 7.384533 -2.1897972 -0.07644758 -6.4688888 0.6599883 -0.04777132 0.42263204 -0.20811921 -2.203087 -0.1747882 -6.521764 0.15206414 -3.5499592 -3.3156192 -3.545938 -1.8038679 1.4143147 2.873646 2.0433412 -6.1019225 2.9534512 0.39011255 -2.8385255 -4.813652 -7.666378 -5.1789064 5.7485023 -3.2380981 3.823803 4.2208853 -0.6655961 6.7518263 2.5204275 -1.1354144 -3.3869784 -0.09158571 10.285366 -9.969835 3.4567707 7.039339 0.9619459 1.9632497 8.0679 -1.2773302 -8.445453 1.3060944 5.235159 3.547417 -3.4314716 -8.268772 -1.0081079 4.278565 -3.2894666 2.0390046 0.3648682 3.7553723 9.95509 -7.055454 -0.36224216 1.0890304 -7.4812746 1.7563583 10.501898 -8.132556 -13.173891 3.585459 -2.4493403 -1.0706339 0.4084311 -1.4520581 2.8008692 -9.146424 -1.3065988 -0.6232144 -4.2344146 -2.9185607 6.65023 -0.60795075 9.53329 6.380593 -2.3347077 -2.2856843 -0.5614507 -0.83108413 6.2751884 1.0991696 4.7483153 -5.012038 5.380361 -1.9534469 -9.444159 -1.1468216 9.806147 -0.20805965 -6.0353084 -1.5376767 4.394836 1.0238154 -8.9156 3.0154846 -4.19947 -0.41686255 8.065923 -2.112251 -0.8701665 -2.6057212 -3.6530087 -2.082575 5.249784 0.636566 -0.6146727 0.81567276 3.016346 -10.71981 2.223232 1.1092596 1.9844433 0.06878278 1.459008 -3.2807093 6.889768 1.9679942 -1.777462 9.372514 4.7442517 0.004044138 6.295256 1.0717511 -2.727832 2.826221 -0.5590963 -4.155022 2.0657558 -7.6813974 -7.41579 -3.656437 -8.500353 1.9145566 6.267145 -2.0218558 1.1582304 -2.5285726 3.6436408 10.120866 3.0129898 -2.449503 -3.0301585 -0.07395021 -3.7157438 -0.63035387 0.25153625 -1.7155384 -0.5461989 -4.725331 -2.1511784 -0.64508134 -2.4963558 -0.8589616 2.103593 0.022071296 -6.530218 5.292455 2.32858 5.9973283 4.8861303 -1.300391 -4.050634 -1.1007068 5.930031 -4.4584727 -0.78643703 -7.935786 -0.53188306 -2.9079788 -7.3864884 2.3179533 -6.333014 -0.73971987 -1.2378712 0.46152064 1.8567449 6.206637 1.0129452 -3.0821319 1.9099789 8.942326 9.711249 -4.0130906 2.6887755 7.4561205 1.5745444 -2.806152 -9.280665 -7.8646393 -6.2915654 8.318797 2.9618537 -1.1272687 7.868771 -2.105407 5.2564616 1.4807471 1.3268343 2.4907174 5.704819 -1.7976332 3.4881117 -3.6191404 2.8248763 2.751972 1.8569673 4.1536436	Naftifine is a tertiary amine in which the nitrogen is substituted by methyl, alpha-naphthylmethyl, and (1E)-cinnamyl groups. It is used (usually as its hydrochloride salt) for the treatment of fungal skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and a sterol biosynthesis inhibitor. It is a member of naphthalenes, a tertiary amine and an allylamine antifungal drug.
97039	-3.2266943 3.817313 -2.5988438 -1.9848031 2.3190122 -8.122566 -7.2962537 4.225577 -4.761804 2.6636362 5.5007153 -6.0550294 1.2812079 8.107915 6.031637 -1.7716396 3.3608048 1.3570662 -9.283375 3.4991715 -5.1925707 -1.5691297 2.058437 -6.195531 3.888196 -0.99205875 -2.436615 6.8616195 -3.1616237 -3.3674078 -2.4715748 -2.1112607 4.307836 1.8054612 -1.9596419 3.5173948 2.4847453 1.2722018 0.61690646 0.49719056 -2.0344682 3.0123084 2.300638 -4.7976046 -0.3347692 -1.9254545 9.677048 -3.908728 -1.0543352 3.020795 5.5034385 0.46848577 2.7640722 3.0154757 -3.9678335 -1.2571946 -6.010963 -6.242179 -5.17297 0.33966896 -2.2883785 1.3922205 -1.5560075 -0.52867806 -2.4692895 1.5259867 -1.9818187 0.54454815 -2.4544747 3.1445613 0.39833763 2.3178043 0.21813327 1.5948646 -2.2195067 -2.0760329 -3.8780875 6.960188 6.760014 7.490908 3.4718595 -3.2201133 1.0036616 -1.9577072 -2.49158 -0.45366544 1.3321002 -3.1856542 6.402931 -2.218726 -0.8482059 -8.505188 -1.5034511 0.9971471 1.5487596 1.0302781 -0.7349193 0.31393978 -8.4238405 0.4535724 -5.148202 -4.093212 -4.9597993 -1.8992381 4.5911274 0.5418012 0.9393353 -6.3185835 2.8808544 -1.2166967 -3.3570654 -3.982619 -3.956235 -2.033945 8.599778 -4.488453 4.3230324 -0.23457283 1.3032157 6.697396 0.79161197 -0.88153595 -5.7165203 -1.4726334 9.374831 -5.6683116 1.951383 7.3531346 -0.24828358 0.72665906 4.5447254 1.9810121 -6.8232527 -1.150902 6.6763387 4.3680425 -4.1292105 -7.1599483 -1.4447286 5.7752094 -2.5056713 -0.9767728 -0.48964304 5.194148 9.847315 -4.0501523 -0.47243255 -0.094656385 -6.8038344 1.6930596 11.135078 -6.038971 -13.155504 2.21829 -3.1101148 0.81881875 2.588265 -1.0400116 -1.2541144 -8.82069 0.41836786 -1.6026596 -3.148437 -3.2200146 6.722685 -2.5393457 9.11697 3.141622 -2.9032621 -5.419125 -1.4142457 -2.1578407 6.1904883 -1.2562213 4.341271 -3.828635 3.355001 -2.0917463 -6.5371585 0.7242385 9.678878 -1.0701842 -6.366842 -1.705451 4.230888 -0.016283944 -7.852795 2.0543303 -3.868364 0.6864114 8.915543 -4.169216 -1.1924274 -1.922014 -7.1297693 -2.4642334 4.320116 -0.45055938 -3.0886478 -2.395288 2.683369 -11.936494 2.1945956 2.0562422 0.5577967 2.2191694 0.59792876 -2.461126 7.916411 3.2187257 -1.6294589 7.9133387 0.5424167 1.9372663 5.4464326 2.346671 -2.6181328 3.3355663 -2.2388282 -3.8884788 2.4895728 -10.335231 -6.7696657 -5.9709377 -6.6750593 0.6589042 7.338316 -1.8444495 1.8928453 -4.128915 3.2508154 10.456151 2.6969974 -2.1512427 -4.2116346 -0.34900916 -3.0168252 1.4928087 2.9608712 -1.808677 0.53916025 -5.6126585 -3.4601488 0.052606363 -1.0412822 -2.1088736 3.8641324 0.34324878 -5.532863 3.1817422 2.1543496 6.144241 4.533027 -1.6518086 -5.298177 0.18869525 3.6114063 -3.9798474 0.9828805 -7.899513 -1.1447749 -3.0067956 -6.359621 5.5019555 -7.7140117 -0.92384094 -3.3770664 0.63099074 0.86931384 6.0804453 3.6098921 -2.5235536 0.6424987 10.002729 10.961446 -4.060287 4.264477 6.7890735 0.9764245 -1.0269064 -7.4427357 -9.61926 -4.859607 8.007587 3.1799793 -4.2878876 5.617143 -1.3072729 5.7796874 -0.117147185 1.2900037 1.9245245 6.5250134 -2.241739 2.1443422 -3.0704756 1.9763707 -0.7085191 1.5310322 3.5909157	Benzo[c]phenanthren-2-ol is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 2 has been replaced by a hydroxy group. A metabolite of benzo[c]phenanthrene and a weak xenoestrogen. It has a role as a xenobiotic metabolite and a xenoestrogen.
6603108	1.0497708 6.2105603 0.2328161 -2.717699 -1.8724679 -8.362542 -7.3376017 0.60017306 -0.3180791 3.2654932 3.4863331 -3.1179373 -1.6675435 5.781781 0.83922464 -0.11825919 4.300686 -0.5808371 -9.3656645 7.046536 -3.7680073 -2.300529 -5.3952622 -4.1175947 -4.476408 -1.1299433 -0.25136477 6.966907 -1.1218668 -4.3260064 0.47877955 -2.3457112 0.41929638 3.4851851 6.532501 -0.9860648 0.29392448 4.4326625 -1.8275687 -0.988674 -5.453909 3.8652465 3.7196364 0.5192868 -3.033381 -3.8512723 3.949173 -0.914571 -0.18714136 5.5437584 6.221644 -3.5525525 2.697291 -1.9568233 1.625595 -1.3695048 -2.246123 -0.009647608 -5.326352 0.664543 0.38961038 -2.2041628 -1.1464773 8.956225 -3.2418673 2.0290864 -1.0586487 1.8390315 0.5041523 -0.4300221 -3.0607934 5.871137 -3.379289 1.3308556 -0.40925398 -1.4755133 -6.777371 7.741668 1.4149154 6.554915 -3.953192 -1.1898218 1.2729855 3.7440488 -1.6883248 -5.0319915 5.0305977 -1.6661489 9.68596 -2.9963875 -0.70376706 -3.386062 -1.5913501 3.2594688 -2.9682748 1.9126804 -0.82525206 -0.3759892 -3.7875485 -2.8650978 1.0672035 -3.1742725 -6.6336856 -2.0607939 3.9331481 2.09377 -1.5083578 -5.0271482 -3.3092885 3.2731254 -0.36280537 -2.9424405 0.58396435 -2.2173107 8.511468 -6.355503 0.5439966 4.178399 5.1450796 2.5013764 0.36373752 1.2084173 -6.2913814 -1.8323976 7.011585 -9.6402 9.744913 4.6333785 -1.7129289 2.2642474 4.1276317 2.5819685 -8.810548 7.0233164 9.03309 1.6753523 0.3911231 -1.6625991 2.4231215 4.9759216 -2.9951801 0.7288986 0.97642064 2.5345478 10.357992 -3.1494372 -3.0316458 6.5699487 -5.486663 2.9583352 6.507507 -1.6544759 -8.732549 0.22994739 -0.009853391 0.41579804 5.9988446 3.5192358 5.0953474 -5.461937 -8.739976 -1.3851873 -6.091904 -2.5593276 -2.2232533 -3.7969568 14.55319 5.885179 -6.0800633 -1.4319719 -0.012834534 0.5583054 5.270453 2.5536788 -0.429086 -1.737711 5.224198 6.9363217 -4.8388486 -0.55912846 1.9755921 1.5595652 -5.79506 0.3316688 2.866127 -1.6353059 -1.9672358 -0.45231867 0.748276 1.095795 7.0507913 1.8493179 -0.54474235 -1.4762782 -1.8064862 0.7792824 3.3298411 0.7120078 0.57118183 3.6448996 3.1351323 -4.935495 3.5207016 5.2239156 5.520078 0.61835355 2.2327166 -1.1769136 3.3209968 5.573365 2.1570365 -0.6179664 -2.716483 0.12977934 -0.7024753 5.3005385 -0.46558037 -0.011395417 0.6213217 -3.4084697 1.7308283 -6.7795076 -2.8453445 -0.21447742 -8.024148 -2.7671058 -2.3265853 -0.9188582 0.24790992 2.2382681 4.662001 3.759439 2.1217694 1.3735797 -0.6435934 2.0022488 2.2294722 1.2320722 -3.8263373 -1.5677505 -1.6901176 -6.7329082 -3.510519 -0.32587466 1.0980558 -2.1195316 0.46861717 -0.7796775 -5.0324073 -1.9804581 3.8285844 5.579224 0.42667377 -2.1159818 0.18941423 3.0157695 3.2113352 -7.781929 -0.61571693 -0.10711062 -4.021243 -0.57223994 -2.3761775 -0.43860924 -4.1650023 -3.1708045 -2.0122943 -0.38438913 4.712897 2.5059352 0.70868725 -3.056241 0.96646774 5.1629143 11.818059 -0.25049466 1.9814768 -2.7864425 -2.5892694 -2.2434413 -6.058803 -5.4623938 -3.6143823 4.2355556 2.1798253 -4.880553 -0.64085245 -2.7082179 3.9602141 -0.40039316 2.5942624 -1.683397 10.5882015 -2.96101 0.8861858 -9.142708 0.5194719 -1.3853143 1.4803519 4.2312245	Scopolamine hydrobromide (anhydrous) is a hydrobromide that is obtained by reaction of scopolamine with hydrogen bromide. It has a role as a muscarinic antagonist. It contains a scopolamine(1+).
13025455	-1.9990815 2.8194559 -0.9886643 -3.3279068 0.6476596 -6.126975 -2.0018096 2.8165696 -4.1597543 1.9548199 4.923881 -4.499099 1.6345651 3.4150038 2.0186687 -1.3534906 1.6023979 0.1384162 -6.595568 2.9531271 -4.3623347 -3.841055 -1.0973805 -4.818988 -0.26609945 -0.16246906 1.3680207 4.052474 -2.097867 -3.153076 -0.87809366 -2.28803 1.6701573 2.3360527 1.3983072 4.4617944 1.6032363 1.5607988 0.58363193 3.2404592 -2.1388044 -0.23155904 1.2292298 -1.7624359 -3.2195451 -0.7653218 3.9826546 -0.68595237 -1.4709615 4.2118626 4.523421 1.785996 1.4041349 2.0246997 0.7630762 0.5386702 -1.9735516 -1.2933776 -1.7601757 0.093574226 -1.453574 -0.8045874 1.3280065 1.6801914 -2.914736 2.993824 1.3886547 0.8853655 0.19514307 0.204496 1.4527589 2.7525978 -1.8662415 1.2053713 -2.3453722 -0.97026443 -3.3711002 2.5584686 2.2303731 4.487491 -2.1276138 -2.976422 0.45690516 1.0705608 0.90900385 -2.3816483 -0.42977273 -0.093724415 3.6998494 -0.6167196 -0.55151993 -2.3870232 -0.41310215 1.8350221 -0.26557636 0.1434022 -0.08971482 -0.49366283 -5.3456545 -0.3304308 0.63288224 -1.1374713 -4.143388 -3.1772046 2.3069777 -0.35970914 -1.4685974 -1.3793973 0.9661509 0.7294202 -3.722874 -3.8787441 -3.3898509 -0.9954526 1.9452444 -2.800724 2.8954573 2.2785702 1.1711186 3.7426238 1.0270152 0.40386257 -2.9711492 -1.6212791 4.3789225 -4.4230623 4.3499737 5.686836 -1.3187706 -0.26493007 4.38409 1.7278194 -5.1719995 2.1841881 3.6982365 1.0005835 -1.9893655 -3.4236724 5.0971427 1.4949278 -0.26793468 -0.6487348 0.56905603 4.3721695 7.1379533 -5.6749463 -0.9198723 2.1335387 -4.416693 0.6363705 4.969205 -2.8586233 -6.5551095 1.4015564 -1.0210805 0.41914135 4.0984063 0.6615755 1.8650656 -3.8103936 -3.7931316 0.77422476 -1.2970883 -2.941606 3.4695644 -2.6687438 7.6632442 2.9545403 -2.4226274 -2.6674228 -0.98240274 2.1490932 3.44819 -0.22794926 0.65652895 -2.576006 5.9178243 1.4523188 -5.321635 -3.2981648 5.129852 -2.1684632 -5.041015 0.7826792 3.25616 0.57636607 -3.8391058 0.3259921 0.19501853 1.0765743 5.910651 1.1793221 1.4635715 -2.1395857 -3.1869037 0.51559407 2.4072578 0.49097997 0.39017284 -1.1479166 -1.9935571 -5.2939997 1.2565675 2.5160432 -0.07156272 -0.3152761 1.5041469 0.16337597 4.707809 2.1434882 -0.002239801 2.9380822 1.4301691 -0.48253506 2.5493543 0.60270786 -3.1728337 0.46604398 1.253335 -2.45504 0.12544675 -1.8110532 -4.8025966 0.45449477 -5.0459504 1.2103512 1.4466462 0.3932439 -2.2367144 0.31576574 0.5550418 4.345963 -1.2225077 -1.1524581 -0.921374 0.06474605 -0.48174953 -0.5089361 -0.7389424 -0.41261268 0.12582967 -1.260396 -0.9298815 -0.61719126 1.2604647 -2.3035913 0.05196686 -0.5653382 -3.6175525 2.158809 2.6401196 4.254559 0.76964223 1.8277328 -2.7737677 -1.2336375 4.1033993 -3.092908 0.61420584 -1.8994135 -0.13635209 -3.079588 -2.8327408 0.06419864 -3.746533 -0.4839213 2.2760859 1.2486504 2.7448685 1.3943393 0.18521315 -0.7026274 0.4627165 4.9673758 5.6121893 -1.9167593 1.8891405 3.049551 0.016952157 -0.21687408 -5.770862 -3.2609465 -2.2886415 4.5068307 4.2443986 -1.7605808 2.1951492 -0.024056785 3.8322546 0.9163253 3.6915398 -0.7238629 3.7067943 -2.0275195 -0.8531857 -2.21322 0.83603466 -0.7098972 2.2266955 1.8093467	N-formyl-L-tyrosine is an N-formyl amino acid that is L-tyrosine in which one of the hydrogens of the amino group has been replaced by a formyl group. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-formyl amino acid and a N-acyl-L-tyrosine.
136666736	4.7622867 13.611023 -1.3988562 -1.9767288 3.4775956 -14.363934 -3.790833 7.9535456 5.6248584 5.200137 5.0607886 -11.611245 -3.7271159 10.620908 0.72372395 -4.6171403 3.4888663 0.6403546 -19.280539 8.071202 -9.020438 -9.943311 -11.790957 -6.4786105 -10.118918 4.4697213 -1.8489989 8.245827 -0.986607 -9.437996 1.5156484 0.69674015 2.8632963 9.189301 14.649029 1.2114229 -3.0779312 9.043737 0.34637815 -1.63923 -6.4078875 1.6410527 0.19016424 -1.7571707 -9.899858 1.2731656 3.1802404 1.8227044 -0.4843623 4.143245 9.900215 -2.1178236 6.8128257 5.9866505 7.6133275 -2.8238714 0.57610065 -2.6824415 -6.551505 -5.142022 2.59414 -6.0611815 4.029805 8.047746 -5.3473644 0.02950431 1.7577953 5.061047 1.9747055 -2.8070247 0.5505711 4.940044 -11.489718 -0.77371764 -1.134296 -2.9587004 -11.50513 10.129425 5.332608 5.079411 -4.121158 -9.543437 -0.045795336 7.6596274 0.7427525 0.52593964 9.757301 5.6113153 11.059464 -9.299858 -2.8973358 -1.0004405 1.5948375 1.3391573 -6.4494076 1.5650698 5.9301705 -2.143924 1.0689203 0.62350243 4.6312294 -2.4020677 -12.350866 -0.82344127 4.347113 -0.47906616 2.738294 -2.8579311 1.3655754 12.683701 -8.542672 -0.004383512 -4.8496227 -2.9448662 12.082108 -2.9479547 1.4212064 0.5528903 9.401567 9.753366 13.004503 -2.5701706 -17.002552 -1.841831 10.342632 -16.236544 20.899855 8.706585 -1.3530543 13.23491 7.3530107 -0.03893122 -13.337746 11.513921 21.08637 0.99450266 8.564597 0.49714705 14.5403385 11.684477 -1.7889609 -2.9092748 3.337364 8.822001 16.926973 -6.629919 -5.5362277 18.560335 -13.794131 2.1449347 9.131544 2.2599065 -16.07005 -1.0273362 -3.5420325 1.6097361 15.217559 10.591309 13.956654 -9.526459 -9.176024 -0.35551175 -17.37137 -5.4066706 3.0598147 -9.662764 21.486294 8.049296 -6.0156317 -0.1667918 2.8999517 2.7973351 9.593544 -4.502854 1.3079346 -2.7645953 10.243478 5.896902 1.4772127 0.90245736 -1.762935 1.390707 -4.049968 -3.996923 9.740219 -3.3617067 0.0796196 -1.9103322 2.5079753 -2.6099422 14.474644 6.9703307 2.0841753 -1.5875933 -5.8358297 3.044879 0.72007805 -0.82193387 -2.028997 -0.65261585 -1.3569794 -6.929898 7.439174 10.215251 5.6355376 2.685482 1.8249215 -4.1355147 5.2403812 7.6918917 3.1144187 2.817969 0.62416196 4.079529 1.9921175 7.9451146 -0.23978624 1.4674816 2.9953835 -3.6526804 0.3384472 -11.465444 -5.833371 1.7375685 -10.799706 -8.840586 -4.01409 -5.2692847 -0.043013766 -2.3354309 -0.8088068 4.4490156 -1.1573814 -2.1944356 -1.2462035 2.8832657 11.260453 -0.5224681 -1.3105781 -3.1172512 2.383533 -8.873189 -5.206967 -1.7281815 3.6459653 -0.61047024 3.769506 -2.231502 -0.6123419 0.6765566 8.515704 4.8322477 0.03221467 2.8021655 1.4349587 9.077758 3.6201737 -13.6389265 -4.9054127 -5.582805 -3.6061766 -5.679481 -3.0835755 2.8644168 1.1786916 -3.6582282 1.4150101 1.1442246 5.3272424 -0.31911162 -2.259771 5.7345996 5.8537073 -0.477238 12.130159 4.9946976 2.1549997 -8.28558 -0.12935802 -0.6310713 0.7513429 -6.84407 -2.8677745 -0.6331684 5.87313 -7.3986573 -1.4470401 -5.353919 5.3550305 -2.514704 5.9230304 -3.3534875 12.31423 -3.0718668 2.5535104 -10.942324 -1.477657 0.7672207 1.9943631 5.0453763	(R)-lipoyl-GMP(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of (R)-lipoyl-GMP; major species at pH 7.3. It has a role as a mammalian metabolite. It is a conjugate base of a (R)-lipoyl-GMP.
90659042	0.3396699 0.62751794 1.521689 -2.1924767 -1.5357058 -3.2846408 0.18284908 1.2820013 -1.3876048 1.6068588 3.0175984 -3.3809729 0.31394082 -1.7515943 -1.313272 -1.821408 -2.745081 0.17666501 -1.2227259 0.72172785 -4.44118 -2.3623104 -3.0820074 -3.189162 -0.79831713 2.51256 0.8059605 0.78974116 -0.4385444 -2.310676 -1.114814 -3.1478658 0.15401265 1.7727804 2.1247795 0.5611135 -0.38900834 1.2550919 1.1337646 3.6883037 -1.7197899 -3.5353513 -0.35546902 0.20961559 -2.0628965 1.7093561 0.5947447 0.3575129 -2.4892344 1.282896 3.7430031 -0.028752476 1.1381936 1.5814734 1.8880415 -0.3065572 1.3885431 -0.77864015 -1.401833 0.30522805 -0.10108199 -1.294468 1.0665004 1.4777068 -1.4521614 1.8218167 0.90654296 -0.30798817 0.7456036 -0.2366853 0.45325208 2.0096748 -2.083292 -0.96935964 -2.5012617 0.118236266 -1.4321111 -0.3855041 -0.6408297 2.402783 -1.9414885 -1.89034 -0.37428713 1.4133897 0.9752757 -2.0553772 1.2780701 2.6865618 -0.08482966 2.1305099 -0.20160274 0.5571143 -0.60189146 0.04963325 -2.2854218 1.29518 0.3652103 -0.7232539 -1.5426654 -0.057282977 1.6413171 0.80026263 -1.7891911 -1.4914458 -0.93629426 -1.2624587 0.30836746 -0.32076633 -0.4694979 1.5719677 -0.7367424 -1.294731 -1.4371428 0.79392135 1.7613518 -0.32031715 1.2400492 -0.46816826 2.5624192 1.2331752 2.2372088 -0.5432028 -2.6081703 -0.8049083 -0.5474317 -1.7419463 2.5392249 3.7157283 0.22125605 -0.8297061 3.1799774 -0.37508765 -1.9929737 0.6671064 1.0356655 0.019568045 0.86815876 -0.832863 4.2798734 -1.6079704 -0.57525194 -0.049015984 2.1639407 3.7166739 3.1704915 -2.293599 0.5998836 2.1213474 -0.42707282 0.8114344 -0.19272259 1.2042586 -3.0804856 -0.9687191 0.84094477 0.37946194 2.8593302 1.4071156 0.74888206 0.58754414 -2.121903 1.2736108 -0.24493796 -2.2681708 0.63088554 -4.006233 2.5740921 0.915012 -2.3123963 1.9699101 -0.6682437 1.5510383 0.0232822 -0.9380908 0.8931613 -1.2741567 3.5161946 1.2660313 -1.2026953 -4.6304584 3.0148623 0.40357658 -1.5200903 0.098037004 1.1884509 -0.3327193 -2.1461337 0.6337793 1.8623313 2.206998 3.1128888 4.8124037 -0.5356378 -1.274709 -3.0350566 1.2192621 0.3200337 0.8670582 1.1425571 -0.37313747 -2.6308014 0.066936985 1.278083 1.6540937 -0.04321914 -0.9866212 1.3901638 0.21244496 1.1341548 1.9393281 -0.4898154 0.05481179 -0.24744888 -0.13024168 1.51786 0.3481429 -2.561694 0.13371135 1.8139653 0.6231353 0.8869134 1.0401767 -0.91916245 0.49363017 -4.3436522 -0.5154526 -1.1616179 -0.76543486 -2.4592423 2.5260375 -0.82294583 2.413983 -1.9739748 -1.0082464 2.6026402 -0.8531475 1.8335642 -0.17918767 0.57888454 1.1384871 1.9651831 -0.38207367 -1.0366102 -0.870032 0.73408407 -1.800201 -1.1176957 1.1933355 -3.0094185 1.3605123 2.390476 1.3303878 0.7628264 2.7532418 -0.68161577 0.37283695 1.7912229 -3.8556714 1.579053 -0.31129816 0.6452457 -1.1526226 0.79821587 -0.56411386 1.1456442 0.9707236 1.8891175 0.32265368 3.9824216 -0.77859175 -1.4941623 1.0350837 1.5931879 2.0581365 3.3555164 -0.6736113 1.4763972 0.32280642 -1.7974472 -1.7869236 -0.81739056 -0.813416 -2.8194213 -0.707961 3.2694068 -0.28522038 -0.9776573 0.7453506 1.4215717 0.009923227 4.834343 0.93833745 1.052678 -2.3903627 -0.30635253 -2.0284162 -0.65489674 0.33168668 3.0464282 0.65854234	L-selenohomocysteine zwitterion is an L-alpha-amino acid zwitterion obtained from L-selenohomocysteine by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-selenohomocysteine.
12439	0.79807454 3.3243988 -2.8415215 -2.6779318 -0.9879975 -1.9285761 -2.6936967 2.5093138 -0.3908443 0.81315124 2.7168508 -4.0019293 1.0376061 5.1719913 1.4700718 -1.6487048 2.6288197 -0.8558469 -5.1773615 2.631328 -0.8018656 -2.5134413 0.10662656 -2.6964316 0.7502906 -0.8502062 0.23512408 3.3294752 -1.2194883 -3.613944 0.28926152 -0.1305903 1.5593252 3.290593 0.38598293 4.443063 1.207724 1.915814 -0.28083834 0.98317176 -0.7861227 2.9736001 2.1955566 -3.8101108 -1.4506246 -0.04163504 3.4168353 -1.1065538 0.2722082 2.5162127 3.0941758 -0.8550639 0.42461097 2.4580793 -0.6250729 -0.90417147 -1.2116413 -3.457666 -1.3106773 0.066129774 -0.16292803 -0.66422606 -0.14569002 0.27103654 -2.8550942 1.6878687 -0.5500682 2.1488311 -0.5412785 1.0622178 1.4452884 1.3247504 -1.8803042 -1.7618074 -1.0177429 -1.0058234 -3.1894472 1.6134088 4.1170273 3.6934068 0.824382 -1.925551 1.3395582 1.1032071 -0.79079497 -1.0560333 -0.18971652 -0.6700672 2.403276 -1.8422781 -1.6890972 -0.96645135 0.20129901 1.4112505 0.45608076 1.8152512 0.8846367 0.70332235 -3.0426862 0.10397244 -1.604325 -4.4258823 -3.150768 -0.64449406 1.4445548 -0.06680514 -0.44856036 -3.0900543 0.8517395 0.35378873 -1.0463446 -0.76331145 -1.8810815 -2.1990783 2.495326 -1.8913906 3.3111916 1.7018822 -0.3655833 2.827854 0.74353284 0.32605797 -1.8421085 -1.9433402 2.6649861 -3.3498874 3.1543868 1.3027321 -0.19194144 1.2314026 2.98775 1.7001944 -5.0039825 1.1200882 2.9990935 1.5162743 0.072265975 -0.6872222 3.5289412 4.4988008 -1.0633974 -1.0127456 -3.0777872 1.1590972 5.467274 -4.879761 -1.3593135 1.9730575 -2.8381965 1.0437382 2.4557657 -2.100841 -6.619641 1.0184147 -0.26872003 -0.5085553 2.4753597 1.2142563 0.20040376 -3.8848846 -1.5173776 -0.81418294 -2.6771653 -1.0799516 2.3655233 -2.0595965 4.265828 3.2731297 -2.1339574 -0.756515 0.17839602 0.19326776 3.773761 -0.36143798 0.32600504 -1.274849 3.937204 2.8402543 -1.40722 0.027185291 3.9390018 -0.45297322 -2.7342298 0.008084968 0.99877214 0.34943736 -4.0058584 1.3142294 -1.0647069 0.72983134 2.9258072 0.096521765 -0.2887516 -1.3833154 -2.820604 -1.8322883 0.13537146 -1.4984527 -0.028456202 -0.5743605 -1.0181789 -3.1545987 -0.18823108 2.019371 -0.7168108 0.5380289 1.1032363 -2.2058043 3.6615496 2.50536 -0.73731655 3.451812 0.5922525 1.4444691 2.3578134 -0.10601851 -1.5927511 2.1310477 1.2233635 -2.0494244 0.22655389 -1.6068159 -4.702626 0.06488623 -4.013496 -0.09473651 3.0321138 0.050465688 0.23848513 -2.2670774 2.4547002 5.972767 -0.4255659 -2.0686803 -1.5160518 -0.55355716 -1.5434585 0.44824687 -0.21348292 -0.563119 0.58906 -2.1772256 -1.8841251 0.33821005 -1.0244337 -2.8812833 1.8362298 0.82766396 -2.70915 1.093667 0.46041113 3.2803774 1.6484876 -1.0429809 -1.5536621 -0.14056852 1.9576257 -1.2944518 1.0025425 -3.6194484 -0.66772425 -1.1306853 -2.5386484 1.4876957 -3.879131 0.07026838 0.1842036 -0.16465233 -1.2661264 1.3330624 0.97604936 -0.017251715 1.1998299 3.462583 3.0133505 -3.370179 1.4128013 2.7091846 0.0068995655 -0.51270765 -3.5407562 -2.1145182 -1.2487057 3.3036942 1.0610715 -2.0344665 1.6252302 0.85138285 2.2068255 -0.037767835 1.1193281 -0.32098094 3.0515146 -2.8177707 -0.58047765 -3.7116349 0.5227457 0.7108278 -0.01890698 2.486248	2,6-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 6. It derives from a benzoic acid. It is a conjugate acid of a 2,6-dimethylbenzoate.
10169367	-3.0476887 11.075818 0.40969053 -5.6910625 1.8780379 -29.118587 -6.5569715 4.721942 7.11036 4.9778523 13.116058 -16.376106 -4.903486 22.102028 15.08655 -2.3215578 12.337429 -5.2138762 -36.76851 16.403673 -10.613969 -20.532495 -6.726625 -13.929316 -5.237499 0.5563413 1.7364727 17.603727 -3.3808994 -8.385759 0.2983082 -2.6558225 7.7787533 10.900955 16.611986 4.737898 -0.55064183 10.827723 3.4945986 -2.4278486 -10.624298 6.024797 -2.6443443 -10.195807 1.2645729 -2.9028366 10.412496 -1.1175647 2.0222435 25.525536 15.124404 -0.8429134 8.978795 5.8262477 8.838312 3.2490883 -13.328836 1.4407586 -6.1671247 -1.5122527 -2.272312 -7.59597 -2.9885764 6.2016373 -5.8498845 0.2524683 4.0201964 5.7524977 -1.7239901 -1.0381807 6.364116 1.3349106 -9.8635645 6.40529 -4.3236094 -12.208817 -24.536432 25.314804 11.604874 14.325055 -5.462137 -11.938191 -3.4100087 2.06195 4.7880573 -3.501828 3.8107116 -2.28293 19.627201 -9.778314 -2.7895098 -11.869546 -0.7289791 2.5131338 1.2818136 -3.828089 9.3826 1.3616215 -8.620599 -1.896287 7.6044817 -11.788458 -20.42407 -3.079068 14.869535 6.8980503 -0.6012165 -7.1143556 5.1175795 0.38000372 -11.796035 1.7671496 -2.4934328 -3.2942617 22.41134 -13.458813 -1.0515878 2.6642234 12.238447 16.757515 13.751715 1.5754918 -15.292414 -8.207786 16.602085 -26.145697 18.935574 15.084678 -16.773664 8.544424 3.4622123 3.2199814 -20.811995 11.257976 31.009455 12.839616 1.040937 -10.433924 15.512077 21.816875 -9.204768 -2.0100708 -0.123673156 10.114896 31.900867 -16.245905 -8.1441555 12.876676 -17.778755 1.8198228 19.69261 -2.2524726 -26.887133 6.918664 -6.8910627 8.838359 20.487762 8.389148 14.4098625 -16.551882 -17.266333 2.7263477 -6.7064853 -5.7883773 18.527893 -5.2734046 37.704952 13.787119 -10.942459 -7.568667 6.544879 13.894658 14.840129 -3.5082424 0.05169905 -0.33074206 15.226859 7.674198 -9.092013 4.5674458 -0.75658906 -2.5207906 -22.724253 -5.7334895 5.9130764 -6.113868 -7.564562 -1.9551136 -0.8866253 0.66261804 14.207488 3.3211787 4.0295944 6.025595 -8.023815 4.4436493 9.730042 -2.1895654 -1.1379044 -1.2850082 2.5258844 -14.057881 7.635275 14.259683 2.4964151 -2.3138652 -3.8527758 -3.685164 7.8963833 8.05353 -1.603982 6.901265 -4.0696764 -4.104548 2.515526 8.0515995 -2.7853127 4.583611 1.4004475 -10.76443 0.80526793 -11.8215685 -10.347324 3.3911686 -12.192225 -8.143725 2.6662507 -1.3192114 6.8453774 -4.291834 7.394544 16.588533 6.9145823 -2.796348 -9.7991295 -1.0258839 5.249714 0.22888337 -11.741992 -10.031431 -2.3007312 -9.731139 -7.4600387 -1.0761293 9.866679 -0.19598716 4.6116786 -6.3305717 -6.1687922 0.98985124 4.593455 12.734544 -1.2727311 5.782173 -0.928022 5.6385713 4.905314 -19.938543 -3.0835578 -6.3324037 -6.737518 -11.861782 -7.4967666 4.5774765 -10.399502 -2.06498 5.684302 4.211611 7.91836 6.380957 6.3929214 -4.8637805 0.24865651 16.622133 23.151236 8.414005 5.332665 3.3466425 8.805797 3.1411116 -12.886574 -12.278377 -6.1284847 10.477321 13.79433 -12.86854 1.7195765 -5.100262 19.416262 7.004373 2.9587202 -2.7290292 22.232622 -3.2604592 6.3081284 -16.801197 2.9445834 -7.4359655 9.139317 8.262959	Quercetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside] is a quercetin O-glucoside that is quercetin substituted by a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] residue at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a quercetin O-glucoside, a cinnamate ester and a disaccharide derivative. It derives from a trans-4-coumaric acid.
5351154	-0.18263073 2.6191168 -7.3975973 -1.2405198 0.20225301 -4.862535 -7.220731 -0.01016292 -6.5103874 8.218527 3.4834292 -9.590792 1.7957487 -3.897732 0.10572142 -3.107246 2.1015265 -3.733943 -10.763768 1.4858103 0.6755089 0.7646832 -0.8495452 -2.551937 -0.74688727 -0.42274362 -1.1122433 4.2368965 -4.672999 -6.556344 -1.7747148 1.6441548 -0.2663793 3.8281586 2.4877806 -1.6204696 -6.315686 1.3819205 3.4589295 2.4274342 -3.5048044 2.9148784 -4.9395866 0.6912937 -5.031813 -2.1143246 -1.8092632 -2.163166 -4.021384 2.514116 1.0184423 -0.9507144 0.4990011 1.1227069 2.7397628 0.2940379 -4.0584393 -1.4871472 -3.147272 -3.5227342 4.3254933 -2.63763 2.8220272 1.8351102 -3.381963 3.824327 3.4879477 3.3795567 -2.860143 1.7983863 4.994734 2.9198396 -9.04509 -0.4359691 -2.7046313 -2.2924018 -3.0445042 -0.8914542 2.691386 7.681337 -3.6525846 -4.182381 -7.928782 7.640633 1.1846168 -2.3066235 0.5034103 0.7658451 3.2571452 0.31198502 -1.9361173 1.4835249 -3.763358 2.5936527 -1.4460909 -1.3121945 0.066440076 -5.4453797 0.685974 1.3338737 3.8621848 0.8791281 -3.6261039 -0.91413707 3.9086661 -1.7606256 4.177682 -1.0413022 -0.9062064 2.4694407 -3.6831565 3.5269434 -4.4916706 0.36628905 5.1738 -3.1369863 3.988811 0.6687433 -0.4772481 3.7363088 1.0294627 -3.4455285 0.5148474 0.5232797 -0.46525377 -2.0432825 4.684716 6.714419 1.77215 2.68569 4.83096 -2.119327 -0.4732951 4.9559135 -1.3096488 -5.7163234 -2.2218897 -0.13033414 5.2729526 0.7864065 -1.0081985 -3.4658704 1.0842792 0.548618 5.9985976 -3.2645686 -3.306092 5.879286 -7.1817217 -0.05265419 1.3157963 0.06191936 0.69843924 -0.39089882 1.7232385 0.48933902 3.410479 4.064788 3.743969 -1.5561689 -4.816905 -1.5468225 0.055034786 -1.6502632 4.317114 -2.2904453 6.687305 3.0667572 -1.1706308 -3.4253705 -3.0238428 3.517365 1.9427844 1.3835162 1.1951073 -1.700015 4.7782702 3.2223685 -3.3836713 -7.026816 1.5921224 -1.5272132 -2.4907312 -4.095173 3.0760038 1.8763156 -3.2869308 -2.724543 4.03935 2.2082024 8.525108 4.0068135 1.0616096 0.3093425 -6.4987736 3.280982 3.5891056 0.34864625 3.0816517 -0.8735452 -3.3072777 -5.5918307 -0.1262314 2.5770726 0.72615254 -1.7299693 2.2057898 1.1803465 4.326752 2.0361993 -2.6376796 4.5970597 2.3050466 -2.2300966 2.876496 2.9760668 0.40737295 1.1582057 1.7419808 0.5692985 -0.009725019 -3.6164775 -0.66253686 0.7918571 -6.3073125 4.5453067 -1.1885077 -6.340668 -4.7097893 2.5929859 -2.0429125 0.8819057 -3.9928396 -0.26696363 -0.41763163 5.157631 1.7646208 -2.6675575 0.48616564 -3.1959686 3.2389421 -0.10720765 0.17324606 1.1425642 -2.97087 -2.5163755 2.7269235 -0.7135309 2.4015071 4.3457327 2.6697378 -0.6537356 -2.0017493 5.354401 0.99294484 6.845396 1.4671117 -5.072952 0.95772487 -2.2563 1.4951886 -4.3782554 -2.01466 -3.11062 0.7329953 1.2595401 0.19169505 7.428647 1.4008187 1.1631635 -7.378068 -0.60547084 2.622018 3.0643294 -1.332206 -1.970169 1.2460519 2.7855945 1.3963958 0.982164 -2.6626709 -4.2238827 -0.29752946 -3.0287278 2.9644728 -3.098213 2.7527952 -0.09356616 -0.95838547 -1.3420298 2.674257 -3.699025 0.34257478 -0.25905487 1.1104988 -3.440249 2.4006877 3.9613073 2.899734 3.459202	Mitoguazone is a hydrazone obtained by formal condensation of the two carbonyl groups of methylglyoxal with the primary amino groups of two molecules of aminoguanidine. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It is a hydrazone and a member of guanidines. It derives from a methylglyoxal and an aminoguanidine. It is a conjugate base of a mitoguazone(2+).
45266896	-3.2988641 6.7607994 -3.7345133 -4.9546795 0.76127374 -9.303476 -7.8642974 6.2431073 -6.054124 5.351899 4.6400943 -7.851036 1.0716283 2.306912 0.5906132 -5.6495376 3.0642416 3.0558631 -10.464545 4.603695 -6.552794 -2.328974 -3.0208225 -10.800784 0.50338966 1.0044421 2.1782913 8.336426 -5.2418427 -9.686187 -3.782532 -5.1433854 1.9911414 5.970492 0.299517 6.9306183 2.540529 6.1662536 -1.8660076 5.8658876 -5.486552 0.87722087 4.2173557 -2.2052455 -10.1447315 -2.979262 6.311385 -1.978016 -2.893341 3.134113 9.993829 3.2216797 5.0930767 4.478096 -2.4688723 -3.6602533 -1.634677 -6.0938497 -4.5221415 -1.8019929 2.261514 -2.4683697 0.5532366 4.979777 -0.6138376 2.542435 0.3252507 1.8363581 0.07905557 3.5329213 -0.32226607 3.8859274 -3.6922262 2.98581 -1.0958141 -3.7142766 -3.3894765 6.2498384 5.251668 8.426249 -0.007254243 -7.295445 1.6677227 4.68646 -1.7402494 -2.2307477 3.5506756 0.01653701 11.11816 -5.6449294 -1.4555892 -3.144914 2.6857767 4.341809 -1.5375319 2.086863 -0.5431096 -1.080394 -6.209868 1.5634246 -3.5546622 -0.76823115 -7.744461 -1.8286984 2.279097 1.416913 0.6069644 -5.099865 0.15989411 6.950557 -2.7856758 -4.8903203 -9.750791 -3.685173 6.428469 -3.4285007 4.3346987 3.1587915 0.6770021 8.24762 2.2158592 -2.172402 -8.398386 -2.2805681 8.776288 -9.804248 8.214007 7.9613557 2.8553774 4.543345 10.620225 -1.7470284 -8.234307 4.883929 8.786038 0.6166495 -0.43694162 -2.4556754 5.5357814 5.4893456 -2.3589838 -0.9321927 1.199587 7.04233 15.468141 -8.61959 -3.344821 7.429614 -7.3759203 1.2321963 12.619569 -7.860877 -13.868277 2.398232 -4.10596 -0.7664008 7.1396017 2.9422174 7.3966303 -8.750799 -7.1458063 -0.60252446 -10.583825 -5.245579 6.2266355 -5.997323 16.241076 7.3371205 -8.355078 -3.0900075 -0.91179603 -0.8911345 9.3575 0.5481845 3.5311766 -5.8796086 9.279207 4.3132954 -11.224324 -3.002074 10.045005 -0.058464855 -7.7170553 -0.39056492 6.8924727 1.7500545 -8.058096 5.437156 -1.1051612 2.6851394 10.431534 1.122856 -0.023870097 -3.227155 -7.139342 0.18055281 5.388792 3.8511515 1.0021143 0.07240193 -3.826461 -12.563839 1.7479134 6.5418706 0.052995253 -0.62841225 4.574591 -3.78422 6.3162045 3.9975898 1.9356045 6.506945 4.875654 0.4499855 6.2652235 1.0170959 -7.316579 0.030193299 0.58284485 -4.486662 3.1690085 -6.7253146 -8.42848 -1.0313395 -14.806385 0.5451283 4.6351976 -0.8747645 -3.7176895 -1.8284942 1.933976 7.778175 -0.90354717 -2.8675148 -2.7398365 0.52712524 1.8000215 0.27497482 -0.063988924 -1.0744135 0.017432641 -6.6697645 -5.531717 -0.252385 -0.45803425 -4.201858 4.884537 -1.2551073 -8.12676 4.031382 10.306776 8.269808 1.9254823 -2.2707798 -6.5762587 0.31646168 7.7766824 -6.310012 -2.1152773 -8.216985 -0.5570451 -6.758924 -7.655236 1.453235 -5.743911 -2.308258 -2.0469756 0.39280406 4.4325666 3.1373913 0.8999454 -3.2800705 3.630635 9.349418 10.724114 -2.516923 -0.30965573 2.2095532 -2.4452312 -3.8671598 -10.784558 -6.2639484 -5.2565665 4.9981155 6.8846836 -1.615746 4.270772 0.07469191 7.7262464 -0.033587977 5.930826 -0.32534805 10.015498 -2.418292 2.7385557 -8.362823 5.0277133 1.3404696 2.7184765 7.659891	N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid is a monocarboxylic acid amide, being a derivative of (3,5-dioxopyrazolidin-4-yl)acetamide substituted at nitrogen by a 5-carboxypentyl chain. It is a member of pyrazolidines and a monocarboxylic acid amide.
132282126	2.433008 3.5205054 2.147037 -3.5486062 -1.1785984 -7.437033 -1.821756 1.654134 1.3527592 3.873346 3.676017 -2.5352142 -1.7461026 2.5994244 1.2929058 -0.8086548 3.4112363 -0.12628062 -11.640381 4.180703 -4.1443796 -8.145612 -3.8861585 -6.507888 -5.623187 3.2410626 1.7201376 8.418277 -1.6368967 -4.189029 -0.059418753 -2.7577472 0.12451357 4.845046 10.594886 2.464332 -2.0316536 7.8045526 -1.5102369 2.1527035 -4.587217 -1.7120228 0.8071473 -0.30779326 -2.9048862 0.54905474 -0.14608908 0.918192 -0.705845 6.9961348 5.5044556 -1.1568527 5.1708307 1.1165106 5.457949 -1.1336209 -1.3344853 3.2976449 -0.9725677 -1.054562 0.8971261 -3.960087 -0.5545232 6.926279 -0.059356138 -0.7043201 1.6986772 1.4059141 2.7066083 -5.71331 1.419648 1.8681214 -6.429633 2.6647658 -1.1202291 -2.1037488 -7.606772 6.5934424 1.323772 2.7468007 -6.9556594 -3.664236 -0.5524334 3.3495872 2.712112 -2.2102578 1.004771 0.7220619 6.4648604 -3.3901446 -0.0796457 1.9767518 2.5275786 0.25516436 -2.1855128 -1.4033606 2.5093195 -1.0040373 1.2283723 -0.11259043 5.171989 -0.433461 -5.271605 -1.7156974 0.9996892 4.1236157 -1.3377542 -2.1451793 1.3069664 5.535908 -4.644753 1.8881944 -2.1198852 -1.3724694 6.5398808 -3.4821086 -2.4565039 3.2794979 5.7951117 5.124775 7.486988 0.64741695 -3.721933 -2.1791139 3.9463537 -13.353036 8.247355 6.083094 -5.6333528 4.8870225 3.0873263 -2.6039128 -7.835272 6.730774 8.866972 1.4021347 3.9415748 -0.23552263 8.923856 6.1245856 -3.5746229 0.57003313 0.116402864 3.3080049 9.104917 -7.6516647 -4.7717667 9.88086 -6.3174305 0.6467667 2.4294126 2.0668876 -5.0980573 0.50854695 -1.4885821 2.652582 6.9627576 6.1180825 10.541232 -3.2081604 -10.761657 2.0194325 -3.6358938 -2.6042979 3.3935916 -1.421092 9.536492 7.576302 -6.1110086 1.977369 3.8440084 7.4049535 1.1606328 0.2930619 -1.6122639 -0.4865217 8.373111 5.7524204 -3.4077196 -3.6455534 -1.2031673 0.7157138 -6.295511 0.5889482 2.3679452 -0.42930973 -1.7321044 -2.2203355 1.6185229 2.7266557 4.1330876 7.455766 0.90225244 0.630761 0.2786359 3.9246612 2.8229327 1.9186778 2.9183214 2.0529695 -2.1196294 0.4541716 3.8542213 6.137523 2.272231 -2.9712625 -0.21306574 -0.97708946 0.086336516 2.2032804 -0.8841648 -1.0269138 -1.3374503 -5.2534127 0.15515363 1.8935528 -1.3618481 -2.528737 2.4346204 -2.3280444 -0.8150182 2.6392977 -3.1090086 4.389899 -7.4961658 -1.625081 -4.9204717 0.8328904 -0.17835096 2.3080206 1.2450901 1.7542143 -0.11612886 -1.1157604 -0.910875 -0.34637165 7.626944 -1.454313 -6.122577 -3.691485 -1.1848301 -1.536407 -0.56447923 -1.0190169 4.050342 1.9916856 0.7146328 -0.83699393 -1.8725713 1.1539 4.443599 1.3521389 -2.0683744 2.814657 2.329449 1.166172 4.268239 -7.387909 -3.597871 -1.1879613 -2.223894 -3.4026332 -1.0530823 -2.0129917 1.5064873 -0.63046277 3.4198284 -0.9636635 5.5616007 -1.6782298 -2.0611062 -0.7815636 2.1387486 1.1104659 4.4843984 7.4617414 -0.3084769 -3.581505 2.3831153 -0.013389632 -2.8008506 -0.58811116 -0.70600843 -0.7558365 3.8961356 -2.165206 -1.7541723 -3.0070088 6.047539 3.3017757 3.1382823 -1.5708921 7.5792875 -1.1691265 1.7440845 -6.8585963 0.6716047 -1.0036527 3.4139786 3.6039839	Oscr#13(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#13, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#13.
16004692	-3.324701 6.3923273 -2.772433 -6.8497868 6.32381 -6.648038 -10.677846 9.202236 -3.3144975 5.0664616 7.544657 -9.965596 -0.5921257 11.092674 7.939669 -3.853769 0.8275527 0.37935883 -18.874243 4.8911257 -12.60791 -1.9348527 -3.634269 -10.75261 -3.6654558 0.38098687 -2.1808844 12.146134 -4.876338 -5.5586877 0.8227363 1.1402347 3.3794875 6.3762517 3.6700647 5.5497913 2.4483068 8.643102 1.3107294 -4.9471855 -4.1192093 -0.6488183 -3.8142858 -4.5909376 -6.2565002 -4.2133093 10.982298 -4.7189198 0.42498714 8.458936 7.8441815 0.08309853 8.15142 7.3169 0.13494903 -3.2236412 -2.216908 -4.7569585 -6.569881 -5.5363035 -2.120371 -0.53545094 1.6762215 0.75384605 -1.5100638 1.2918222 0.27802074 -4.2552853 0.20363224 7.7561703 0.15756011 0.1961977 -5.4104867 1.5198531 -5.433069 2.2903655 -7.877993 8.502494 11.30265 8.554215 0.8076 -3.7315228 2.0375872 2.4598587 -2.3830452 -0.770213 2.00672 -0.6028904 13.261943 -4.646394 -4.1739283 -8.300482 -0.18875945 -1.7805258 1.4900632 1.7720848 3.1123128 -3.2551913 -2.024637 3.4592893 -2.8841808 -0.87044847 -7.4902573 -3.1053538 3.119923 0.8929839 1.2373838 -4.4271455 1.5137597 9.154858 -11.292785 -3.2988877 -7.6949034 -4.086535 8.815965 -3.3297822 4.150799 5.1690583 5.804092 11.438614 9.184542 -3.8141809 -13.055765 -2.9841578 12.438985 -10.338957 15.700128 5.768539 -1.2478421 6.9373865 10.28117 -4.1033006 -11.174187 8.372086 11.656809 5.2209377 -0.714478 -8.765755 9.044428 10.181705 -4.830854 -2.3837297 -0.17626621 8.310755 12.364636 -11.862448 -3.9000328 8.243761 -14.996258 1.476151 11.660834 -4.7805614 -13.800768 0.92821634 -3.63689 -1.9018109 7.4714494 2.9545279 5.80037 -8.172189 -2.1800165 -1.7734017 -11.305958 -2.8601208 9.097658 -8.537774 11.08859 5.5528665 -3.182534 -1.1796321 2.7481298 -1.8174342 11.451458 -7.2066793 5.990401 -5.1129565 5.643438 -0.8092937 -5.095471 -2.3465998 6.54161 1.975412 -1.016689 -3.8263838 10.1587515 1.6140888 -5.918048 4.901542 -1.6854974 0.5360674 13.165705 0.56506467 -1.8933754 -1.3490765 -6.842973 -5.3094993 -1.3648652 -2.3456142 0.23983574 -2.6077116 2.7677088 -12.500342 7.195483 6.7107577 -0.15785491 4.5074043 -3.547034 -2.184456 7.8111906 6.904759 -7.2247267 10.069042 5.4724555 6.469113 7.441567 6.9448004 -0.74158525 6.535099 -2.2990925 -1.3138359 3.847037 -14.668021 -11.378513 -1.1885563 -11.58947 -1.2356855 9.177769 -5.9114366 5.3265495 -6.136573 -2.568322 11.764021 1.4522157 -4.887518 -0.42348808 3.396361 3.2437618 1.2838223 1.8547455 0.62165666 5.346027 -8.61102 -2.9555314 -1.9590089 3.3554804 0.7743236 9.572054 -1.2665997 -4.2376356 2.5143824 3.8411934 6.0848026 13.599753 -1.364127 -9.23061 0.96485704 5.356344 -13.0159855 1.0903267 -8.612186 -0.987971 -3.8404078 -5.0610805 3.937749 -5.043151 -1.029183 -4.1812763 2.8784223 2.069159 4.8816276 3.4235535 -3.0885062 5.632618 11.569479 20.086403 -6.946712 3.6219099 0.6268178 2.094774 -1.434659 -8.045239 -10.518928 -7.598597 5.6129036 9.6862545 -7.1931086 6.352603 -5.237651 6.8999715 -3.8065662 6.452466 2.1461 9.235281 -7.385093 4.6597624 -7.070277 1.2260374 6.1460433 2.277078 3.7509253	Macitentan is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl and propyl groups. An orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an endothelin receptor antagonist, an antihypertensive agent and an orphan drug. It is an organobromine compound, a member of pyrimidines, an aromatic ether, a ring assembly and a member of sulfamides. It derives from an ethylene glycol and an ACT-132577.
53480979	3.0262926 8.800571 2.5195856 -6.948585 -1.5786645 -6.2393084 -5.758269 2.3037663 -7.956651 6.4208736 10.97268 -6.42426 2.5228956 -0.26839575 0.5012912 -3.2486467 3.382745 5.922061 -12.180763 2.2168808 -2.6709611 -2.1428463 0.60672736 -9.672037 -4.9546223 5.067362 1.6618165 10.0415 -4.8891993 -6.1942835 1.1961311 -6.4250774 -4.511195 4.8158383 12.007625 6.9646864 -2.0175452 11.17829 -0.9691005 5.57523 -0.007943019 -7.9262753 -2.2859817 -2.8676956 -8.633708 1.7913395 -1.229642 4.0114694 -2.6289968 7.1347237 8.591872 5.4589314 7.0388064 5.275711 3.8416371 -5.797557 -0.0057177544 1.333465 -0.43001845 -4.408988 -0.3263405 -10.523552 0.79772365 12.560764 3.6803114 0.7124567 2.7566886 -1.0140946 4.862571 -6.1164923 2.4361324 -0.7702975 -4.4028807 3.085497 -2.0665035 2.3021283 -3.5084112 8.5683155 3.7970166 2.8323104 -5.3393755 0.16039169 1.9987313 9.245195 3.1498423 -0.76341915 1.4968078 2.2339196 13.025857 -8.010113 2.4509194 3.2883394 6.7996225 -2.1624851 -1.0274392 -0.22007969 0.4062538 1.0716239 3.0208502 4.7363133 5.351158 1.6887491 -5.901785 -1.7394917 -8.114104 4.6036468 -0.74676156 1.8884684 3.7478037 7.6990466 -4.52377 1.2952514 -10.590671 -4.340118 0.60398155 1.4350961 -7.1874046 7.081324 6.357088 8.49424 12.81115 1.5867271 -0.8850215 0.029759463 7.951814 -17.413906 9.261723 13.593338 -3.3195786 9.861496 10.252229 -6.684569 -4.9776154 4.1233926 9.369028 -3.2240667 3.2157748 1.5683957 13.484947 3.3950014 -5.450867 -0.10837488 1.8240969 4.927008 11.13091 -16.28237 -3.8410935 10.844404 -8.797886 0.22021131 1.0485802 -1.0183016 -10.206618 2.7926633 -3.3526573 2.7081113 3.5141711 10.497355 15.827802 -3.2922566 -11.520862 4.2330294 -3.2627962 -6.1973453 9.421607 1.2022607 5.7463136 9.437975 -4.802355 7.0882673 2.4623938 8.4068775 -0.21902734 2.2945616 -1.571424 1.4574068 13.677267 5.2304387 -8.9342985 -7.9534845 0.08971678 2.1761987 -5.6846433 0.936667 7.3949733 2.6683989 -2.7832043 0.069978185 4.91704 7.521942 1.9911023 12.027166 -0.20515954 -0.7154602 2.2031467 4.0122395 5.5932374 5.487425 5.1769423 2.824087 -2.103313 0.85569483 3.0566895 2.1500134 3.767376 -6.1797123 0.28534067 -3.4249978 1.8315588 -0.49061787 -3.3969965 1.6363387 6.6693873 -9.151547 1.6821218 -1.745738 -1.5025191 -5.5105553 8.223061 -4.5430493 -3.5191844 8.854813 -5.5785427 5.4781284 -17.933458 3.7664642 -7.427369 0.55621517 -5.6225004 5.849042 4.617931 2.4467313 -2.1544516 -6.5137815 3.0260818 0.41631982 11.509451 -1.7240003 -8.460745 -4.9209595 -1.862708 -1.8993187 3.0740888 -3.2416525 2.6962018 4.5552974 -1.6475563 -0.4273359 -3.7571392 11.437417 8.551202 1.7138548 -1.4177727 1.324052 3.9458923 -5.8991203 8.917709 -5.1050196 -8.17029 -4.324976 3.8145328 -5.8883705 -2.3200703 -4.589425 3.8993292 0.8288553 4.6003366 -4.484953 8.7375765 -3.810862 -4.5808587 -2.4063659 -0.58997107 2.0298548 1.0873244 14.279025 -2.2953272 -1.611153 8.329357 -3.8665566 -6.431176 4.3647733 -3.050901 1.0971099 9.233892 6.248133 1.4307884 -3.9720604 7.6462708 7.0214977 6.0897937 1.5521777 7.5563674 -1.9863751 4.634305 -4.7467074 2.706695 0.21260731 2.430025 3.5928476	1-alpha-linolenoyl-sn-glycerol is a 1-acyl-sn-glycerol where alpha-linolenoyl is the 1-acyl group. It is a 1-acyl-sn-glycerol and a 1-alpha-linolenoylglycerol. It is an enantiomer of a 3-alpha-linolenoyl-sn-glycerol.
66559276	4.700919 5.9948034 -3.3770258 -3.8038154 -5.3558254 -1.6021869 -7.122596 1.2430675 -0.95560104 5.502702 9.851759 -5.914368 3.6824968 12.904846 3.389743 -4.1793804 8.308586 -0.97292066 -9.401041 4.002794 -0.63820606 -7.2200623 -4.9395223 -2.2134798 -6.0189824 0.31693125 3.2639444 13.097416 -0.7891965 -7.0425415 1.4193631 -0.32766944 -0.9649364 4.8593793 9.46705 3.252988 2.9577837 1.5377349 -1.228269 -0.92342365 -1.0855285 2.6450922 6.8675838 -5.958563 0.25905186 -1.3086318 1.628843 -3.720125 0.24811848 1.5509303 7.703137 -3.2084002 1.4606209 2.1545556 0.631587 3.0513198 -2.2202353 0.913659 -0.9762447 0.12930545 3.902213 -1.9554647 -4.005565 6.463681 -2.1627152 1.7888011 1.9866577 5.3589993 1.4862479 -4.1057754 2.5779343 -0.5157689 -6.2532773 -2.6991978 0.36974803 -2.881848 -5.073517 9.753842 7.12282 6.975166 -2.6108775 -1.4910753 2.0582085 6.683232 0.84703314 -3.0103676 -1.6845639 -5.4652514 10.236192 -5.376666 -0.51055133 -0.31330597 1.4197975 1.8139739 -1.8636518 3.7808332 1.5411974 2.0608764 -3.7811658 -0.09785718 2.355279 -10.345944 -5.968189 0.094646364 1.6432997 3.3970094 -1.70063 -5.9408436 -0.29159954 1.5660475 -3.6240025 2.8921912 -4.3097777 -5.5274754 4.3656635 -3.5577796 -0.8536905 0.60869306 3.4686332 7.9704065 3.832921 0.16171008 1.3619323 -2.2242527 5.8232026 -10.775195 8.425738 1.2910509 -1.3257115 6.4324884 2.906799 0.7133748 -9.582406 2.102175 7.951575 2.899409 1.9783041 0.86705744 8.40192 10.055902 -1.8783206 -0.65918857 -2.402522 3.1655838 3.6638398 -9.681836 -5.56294 4.773385 -3.6029665 -2.779483 -3.0572205 -2.3465319 -10.580644 3.606034 3.5118546 -4.3131037 1.59666 4.161602 3.9669507 -5.8948245 -3.495758 4.1352854 -3.4953225 -3.4360797 -0.03358443 1.2265466 5.11105 6.048821 -4.9320493 -2.669626 0.69259685 6.05695 1.4672812 2.3025353 -3.509133 -1.2739522 1.2829137 4.8720484 -0.04816984 2.7259452 0.46414644 1.230349 -7.070404 -2.200515 0.06648116 -2.431163 -7.5374484 3.8854198 -0.8540585 0.37131137 3.7191935 4.300406 2.8728793 -2.2576523 2.6655283 0.27855098 5.1470246 -4.840944 2.68379 3.4801917 2.5943613 -1.3304797 0.8935835 5.8941255 -0.36506873 1.7326167 3.204872 -5.0272 4.896139 1.4040071 0.42220408 2.780912 1.7264043 -2.6261358 2.349565 -1.0993336 1.3418381 -2.0714853 0.28748855 0.7831936 2.9230945 -2.3427603 -5.676981 0.8281919 -3.0980823 -1.9872173 1.7610517 -0.63636106 1.5033308 1.119427 0.94594926 4.251797 4.4681883 -5.2667985 1.372842 -1.4791528 -0.24590102 -2.7473476 -2.0537074 -7.256059 -4.1629186 -1.9682006 -4.582648 -0.39475307 -2.6655998 0.074927494 0.84475064 2.730106 -3.8462446 -1.5995345 1.3657384 4.3837433 0.5325915 0.66440123 -0.03358894 1.0324875 4.3864484 -1.5794542 0.71536875 -3.3824816 -3.796591 -1.139761 -6.397573 -0.6601329 -6.500214 1.1543343 2.9767492 0.5864956 1.8104995 0.9013015 0.035699457 -2.6044686 -0.15598226 6.2727604 -0.117571294 -2.0878882 1.2203149 5.546854 1.3909298 -2.649082 -10.836263 1.4393246 -2.1791306 3.7911074 2.4836006 -2.5475032 -5.028062 1.0256362 5.327679 4.8788753 0.32420242 1.4680982 6.571506 1.2829196 -2.2082253 -8.032078 2.458911 -0.28150108 -1.4493564 5.288366	Carlactone is a gamma-lactone that is furan-2(5H)-one which is substituted by a methyl group at position 3 and by a [(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxy group at position 5. It has a role as a plant hormone. It is a gamma-lactone and a cyclic acetal.
122164824	-1.6499443 2.4962695 -0.04679126 -2.907078 -1.5196261 -2.7843676 -0.27517816 2.1496022 -2.4086304 3.2222328 3.060003 -3.1550655 1.2516974 0.8581522 -0.12860274 -1.6504632 2.317884 -1.9593389 -4.68389 2.682347 -4.1911564 -2.1726115 -3.2133834 -4.553943 -2.6431983 0.28289208 1.5266216 2.3192585 -2.2748241 -3.1252391 -0.93734324 -1.8597013 0.32920253 4.1951704 2.9647357 2.025892 -1.3000141 4.439127 1.5622023 3.6990259 -0.42904666 -1.5127466 -1.3877529 0.72332084 -4.089793 -0.9516024 -0.39144915 1.1355003 -2.6373322 3.9897099 3.400886 0.47146678 2.3956585 3.8080468 4.161459 0.89540184 0.9500957 2.694503 -0.42211264 -1.2843653 0.30672675 -1.606535 2.3032677 4.207883 -2.9950802 3.2660336 1.9024433 -0.05167225 2.0089235 -0.017642245 2.070609 2.5296552 -4.5940557 0.47219467 -2.4517353 -0.71945435 -4.392711 0.34660405 1.8921678 3.0315185 -4.1810837 -1.9889255 -0.875559 4.2681003 2.7555196 -2.1625175 -0.8474211 2.5175238 2.695033 0.97599566 -1.9686518 2.4386783 -0.1693511 3.669636 -1.7146211 -0.9179336 2.4186082 -2.354329 -1.1378983 0.77713156 3.1256177 0.7157672 -2.8485348 -1.509754 -2.26292 -0.7456096 -0.6632431 -0.31447446 1.0436692 3.2799644 -3.1041281 -1.0110277 -4.039968 0.08694841 -2.312046 -1.4966135 -0.3435367 1.2595325 2.5111613 3.583594 1.9954646 0.3522464 -2.2760746 -2.624525 2.2600355 -3.791245 5.4236374 3.1662958 -1.6110543 1.297855 3.4059021 -1.3191949 -4.16667 4.1217017 3.0236256 -1.1915216 -0.4150543 -0.9615887 8.157944 0.81875765 -2.1089132 -0.9926289 2.1737895 4.7436604 6.027256 -5.1614723 -1.5156584 4.0042586 -5.234717 0.64902794 -0.7883104 -0.59998995 -4.408858 2.3713596 1.2551345 -0.5234904 2.4336052 3.4264882 6.163949 -1.2099221 -4.7921476 1.8455316 -1.932042 -2.8969727 1.5239824 -1.9042037 3.9778109 3.138432 -2.1866708 1.0561602 -0.24195206 2.5156791 1.0296212 -0.9277886 0.8851428 -2.0293539 8.335737 3.9106247 -3.0384638 -4.2018766 2.4028163 -0.25108868 -1.624538 1.2310139 4.7936015 1.119249 -4.745754 -0.5675293 3.2693238 1.724777 6.664659 4.4456487 1.506131 -2.5340686 -1.4426593 1.8453118 2.123087 1.602827 2.8886814 -0.7500413 -4.3678117 -1.4896398 2.2281578 3.0073516 -2.3233256 -2.3888626 1.3614831 -0.49965674 1.849304 2.5156455 -0.9324567 2.5278478 0.9187031 -1.5011814 2.9914112 1.2874484 -3.0968213 -1.2981995 3.6287293 0.019667935 -0.43915516 3.9439359 -3.2099342 3.1997952 -6.740588 0.81093407 -1.4327061 0.8117199 -3.4234462 2.538767 -1.4212054 1.4994817 -1.7879099 -3.4173536 2.3184776 1.8294038 2.9334319 -0.5940275 -2.2125194 -0.5481658 2.4054558 0.77099264 1.6753479 -3.0309129 0.05532184 -1.5119896 0.6053571 -1.4997292 -2.6495414 2.214359 2.7557604 2.9243839 0.39831063 2.5711048 -0.51079154 -0.19169293 4.832318 -4.519087 0.14123674 -1.1782578 0.6199018 -2.8873906 -1.6810457 -2.704111 -0.7643815 0.5240967 3.7857995 1.8884915 3.9886303 -1.2607304 -2.77502 0.5428996 2.9457483 3.9083095 2.6385736 -0.6332412 -0.055592865 2.3955593 1.150332 -1.943865 -5.8957086 -0.41476917 -2.0813062 0.7322712 4.2174463 -1.4223995 0.035310254 -0.55239147 3.1346753 0.36330557 6.470051 -1.5218987 3.668283 -1.1599642 -0.2484659 -2.397229 0.15110138 0.6760969 2.5842369 1.5682884	N-acetylalliin is an L-alanine derivative in which one of the methyl hydrogens of N-acetyl-L-alanine has been replaced by an (S)-allylsulfinyl group. It is a L-alanine derivative, a L-cysteine derivative, a sulfoxide, a N-acetyl-L-amino acid and an olefinic compound. It derives from an alliin. It is a conjugate acid of a N-acetylalliin(1-).
445032	0.96510637 3.2864964 -2.8200095 -3.981497 2.7592936 -6.2787757 -4.2638083 2.872092 -4.2060137 3.7894437 2.939513 -8.148437 0.24471462 -3.8955572 -1.9681904 -5.1162853 -1.8163481 -1.6797351 -7.294315 1.4014733 -2.5945141 -2.2586284 -3.035892 -2.7845032 -0.5671247 2.9663801 -0.23665744 1.7409266 -2.4322026 -4.6445036 0.47406647 -0.9731715 -0.17731492 3.5290725 3.6107337 -0.8204836 -4.262435 2.5993862 1.8583084 3.4375656 -3.1543238 -1.2872086 -2.4144225 -0.76854324 -6.251943 -0.11223891 -2.6650734 1.1524951 -3.4118276 3.2248883 1.9372643 -0.042456403 0.60802025 1.2957113 1.8291745 -0.48635146 0.77152604 -1.7012866 -2.7657948 -2.8807974 1.0395324 -2.6173944 3.9750988 2.3026688 -2.6751032 4.0983653 2.467072 2.8785622 -2.1986845 1.724914 2.0463355 2.2148767 -6.457027 -0.3087691 -3.0292726 -0.18906593 -0.2437184 -0.26679623 0.40907615 6.2330585 -4.2357283 -2.160024 -4.476811 4.8272104 2.189174 -1.9852163 1.6099064 2.1139898 2.5641272 1.1695623 -1.5641578 1.4467924 -2.0715635 1.1609861 -1.736597 -0.24957992 -0.38764995 -1.7097523 -0.74739236 1.5792968 3.8798797 1.8579762 -2.6013746 -0.7615035 0.32428727 -1.9729515 2.718641 -0.34966388 -0.5872674 1.7674634 -2.3545785 0.38551754 -3.1266096 1.99445 4.3859124 -1.7708979 4.5339704 0.9591612 1.9883612 3.9940114 2.871018 -1.2942082 -3.2192526 1.1985267 -1.3240937 -3.8589587 4.9926634 4.930304 1.2124101 0.009717803 7.1268272 -0.97042525 -0.06819025 3.838555 2.2097857 -2.1455858 -0.73946303 1.6377884 6.694588 -0.7671062 -0.016505515 -2.1517944 2.0628076 1.5195898 4.278478 -4.0143313 -1.6555729 4.8989434 -5.1246295 0.35057083 2.1525059 1.245465 -1.7645792 -0.23099145 -0.47184438 1.2536452 4.950815 3.178836 3.4188812 -1.0454181 -3.736114 -0.89327073 -0.203957 -3.8077023 3.144227 -3.0155745 5.6953807 2.6455672 -1.7659236 -0.8257613 -2.3817942 2.8464422 1.192371 0.5022318 0.7817987 -2.677798 4.8277025 2.8261857 -4.6621637 -8.80492 1.8803462 -0.80242574 -2.5619862 -2.081971 3.6605241 1.5364583 -1.4844794 -1.5804279 4.8515534 3.5429554 5.9620333 5.2751875 -0.88598067 -0.6604694 -4.282775 2.1178265 1.5613607 2.0269482 2.615348 -0.6698232 -3.8409784 -3.2893696 0.7895017 2.4411526 -0.20806116 -2.3570051 2.3495078 3.4748466 2.8702562 3.2688732 -0.5438403 1.9709737 0.18787456 -1.9607948 0.78484917 1.6108129 -1.8773845 0.62944925 2.7972684 0.008910302 -0.22111507 -1.7025433 -2.3187723 2.2197073 -6.2897167 1.0652294 -3.8003433 -3.6716683 -5.2809167 3.9212387 -2.2895555 1.3562722 -5.0777225 -1.0586427 2.328812 3.4230928 5.37223 -1.5993687 1.9771565 -0.67365754 2.0677464 2.33898 -0.28258047 0.2744871 -1.0042491 -2.5606623 -0.32096994 -0.23515336 -0.28739274 2.0250583 3.627601 -0.97706413 -1.8536556 5.077776 0.9474436 4.6019435 2.3187466 -5.082907 0.9231505 -0.76816964 0.8797072 -3.3539414 0.025518352 -1.0627218 4.9954367 1.1722275 1.3552926 4.330732 3.3043818 -0.1930933 -4.6748667 0.48180357 2.5909154 0.01936391 1.0526268 -0.037339896 1.1508305 0.44887567 0.48968273 -0.38690215 -0.059547395 -3.6395845 -0.12400293 -1.8216323 4.198679 -1.900398 0.8790787 0.08954314 0.5164046 -2.6378753 5.099946 -1.5102942 1.0558528 -1.2279232 -0.55863357 -5.187379 1.8478407 1.828653 2.0473945 3.290827	L-arginine amide(1+) is a guanidinium ion resulting from the protonation of the guanidinyl group of L-arginine amide. It is a conjugate acid of a L-arginine amide.
36689113	9.786028 13.054594 -3.3578358 -7.64816 -5.7929926 -4.334161 -14.489329 4.0876455 -3.7078962 3.7751384 12.440154 -12.220606 -0.49679926 19.33836 1.0239881 -0.55532956 14.425527 4.741433 -9.829748 7.889879 -6.414319 -1.3535243 -11.335905 -8.96479 -4.834218 -3.0233634 -0.9443139 17.773912 -5.593912 -4.376321 3.2658894 -1.1345407 1.7062067 9.700945 7.16411 1.0639627 2.3567598 6.1971445 -1.7236118 -5.1755486 -6.373759 2.1322424 8.425167 -5.867698 1.0449759 -1.9084013 10.182519 -8.005691 -0.36281776 1.7958354 11.486002 -4.2381916 3.412085 5.430143 -4.4046454 3.6801732 -5.005228 -2.2373471 -8.4403105 -1.1377912 3.6475863 -5.6636934 -7.403634 13.811518 -0.64919263 0.10138834 -0.33983776 1.9578285 0.09070293 5.0533915 -2.1936839 -2.3214183 -2.4984295 -2.85103 1.6488802 -4.0552535 -3.9876995 20.169525 14.613769 11.663591 -2.1211665 -7.7547936 1.3585362 10.75661 1.3282903 -9.1056385 4.0173492 -4.749582 22.817987 -10.7184515 -0.26500034 -6.6879444 -4.6972446 -0.45327786 -5.919643 12.113456 -3.0776334 -0.30838513 -6.372546 3.0410595 -0.7331355 -15.102399 -16.060755 -2.399856 5.881029 5.25056 -1.9483743 -8.132065 -5.404005 9.287102 -5.498351 -1.982385 0.13729084 -0.49986666 17.86034 -8.427058 -1.4412503 0.929337 10.692268 12.000361 3.5675588 -0.6956864 -10.621451 0.15612927 14.714802 -15.100944 15.597479 9.55794 2.150389 9.809213 8.02895 1.7071906 -20.954584 5.9997835 20.537098 7.2506437 6.470202 0.88711363 6.840036 12.175096 -5.1650352 -1.2512722 -0.5091096 6.5658627 6.509059 -6.5046425 -7.8276362 9.164893 -7.105291 3.0316815 3.4533942 -0.5861765 -17.89428 0.19212937 -2.1373763 -2.6061835 6.9088397 3.908687 4.502262 -8.332207 -6.0517383 0.014674179 -14.391172 -7.96375 -0.86071825 -11.42543 17.881073 7.1244154 -5.4513965 -5.067217 -4.7561836 0.89693224 10.513123 -3.2129576 -1.6338592 -0.6956583 0.83537877 6.708314 -6.941872 5.933793 4.516625 2.7469637 -10.79475 -1.9128792 7.9795375 -4.2778273 -4.8973393 7.774099 -1.4257176 4.996479 13.705383 3.904272 3.853323 -3.7130916 -6.496962 -1.137452 5.316847 -4.512522 -0.5423116 2.9760907 9.964468 -8.22316 2.794884 6.089058 4.4450135 9.410163 4.3524833 -2.0541856 6.245505 11.915483 0.04914692 5.353786 3.328339 2.0161018 10.618057 2.5374393 1.4788543 -3.5874233 -6.0437055 2.509044 9.771884 -15.958745 -8.218033 -8.493389 -8.553268 -6.4575086 6.2521186 -9.770424 2.4795399 -3.2284298 0.48955905 3.9202263 8.1978 -3.9949193 2.447434 5.6805882 -1.3933249 3.1142998 2.6523478 -3.8003316 -0.18504643 -14.386292 -11.268857 1.6466702 -7.6905556 -5.1903615 7.6258464 7.709652 -8.031484 -0.32736188 10.184217 7.2119575 11.594524 0.1749797 -6.8333225 3.0910687 7.052639 -8.776625 2.745033 -12.381173 -4.340274 -2.866015 -11.698787 5.594022 -12.980329 -1.2273071 -4.9231095 -2.182657 7.957436 7.9972477 5.1049623 -5.3296957 -1.0327715 16.305172 18.385208 -10.468947 -0.9206317 2.4152114 -7.4119506 -9.542239 -18.329412 -10.857414 -12.15486 8.443988 4.943177 -8.428804 0.16002503 -3.9913664 7.8598423 0.05628579 3.5420036 1.5114436 18.0111 -4.1489587 2.5667982 -12.302708 2.6550448 -3.6461196 -0.46993488 8.684072	Irinotecan(1+) is an organic cation obtained by protonation of the tertiary amino group of irinotecan. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an irinotecan.
86289191	12.168156 26.437183 8.383658 -13.898334 5.6672287 -27.54908 -10.661012 17.551588 -5.796564 20.860065 30.15541 -19.738914 3.3859851 7.8561735 7.0686173 -14.399297 9.403893 7.339472 -41.276886 12.362123 -21.371397 -18.163607 -16.561384 -26.755037 -21.454483 14.688373 5.680235 28.76108 -13.803902 -20.404316 -0.7452569 -8.734204 -1.9073731 19.132673 32.646652 15.965318 2.5145607 30.16197 -1.119865 11.655932 -10.856089 -13.385577 -5.9277067 -9.587515 -26.295853 4.406632 7.3553534 1.7618911 -7.206027 11.677946 31.298597 5.6085453 22.127619 16.923508 21.168293 -13.534224 1.4585446 -1.6475565 -8.056259 -16.2231 5.8027086 -22.967134 6.9701786 26.923456 2.7707844 0.44326702 8.589543 0.49357575 10.403329 -9.691166 4.508901 3.2694569 -22.912268 9.961597 -3.155836 6.6084967 -20.130077 16.525242 10.7483 7.7497363 -13.268531 -9.595567 2.012174 19.509079 4.7447147 -2.680222 11.59901 8.226735 27.623697 -18.373055 -1.0327808 4.290951 16.182825 -1.305486 -10.039533 -1.4484158 14.058675 -0.65601337 9.065918 10.017772 14.471599 11.281294 -16.07533 -1.9428481 -13.049237 4.4435577 1.4843675 -0.7147447 14.220572 29.956621 -23.395304 -1.1292334 -23.887486 -7.6309857 13.982835 2.8813434 -11.372392 8.026025 21.81222 23.35444 35.881466 -1.717927 -21.095318 0.4894107 21.841125 -44.61168 36.998177 30.455263 -6.3547363 32.183113 24.601595 -10.66184 -20.806349 20.450212 32.496883 -3.5062928 13.117224 -0.058192912 37.853573 18.575035 -4.738938 -5.5258355 7.7991357 20.902525 36.02698 -39.026337 -9.029391 37.713863 -30.872498 1.3717511 14.048495 -0.5841838 -32.218754 3.9355383 -9.439295 7.3676124 17.177004 29.898834 38.186256 -13.169572 -24.662018 9.305096 -22.045622 -16.790844 20.798992 -9.316321 27.32203 23.846764 -21.554556 6.5231676 7.8918447 20.035736 9.116968 -3.3927598 1.1387246 -4.297036 36.218735 11.990357 -8.778651 -13.214005 1.8763336 3.195384 -11.007894 -3.4225984 20.108574 3.6313152 -6.69032 -4.9618206 9.198366 8.527117 15.281354 25.458847 1.7667077 -4.625568 -4.7955136 10.607838 8.140349 2.342494 4.485863 1.8345783 -10.473967 -8.88886 13.67695 16.422516 7.139688 -3.5258949 3.4844723 -8.042745 15.455867 9.67623 -3.5003924 5.4517603 9.094443 -8.543259 2.92408 5.616604 -3.6456132 -0.48462796 20.379673 -5.780728 -7.4144106 3.2237146 -15.9003315 10.724235 -35.941505 -4.295727 -13.026335 -3.544225 -5.0666094 5.216162 3.417812 14.582696 -7.3953385 -12.67025 4.543222 2.159387 30.667414 -7.6503053 -10.232693 -9.846133 4.474951 -2.7240038 1.4936253 -9.883785 12.344212 5.6610155 1.8766493 -6.017491 -7.9880443 14.490121 23.197376 8.30853 4.693134 2.1578982 2.5812511 1.6323284 15.494187 -23.2309 -15.850492 -11.30504 4.293489 -13.257119 -6.717216 -8.5886345 10.752183 -2.212222 12.1744375 -2.5696092 19.96741 -8.888064 -7.0695176 3.255527 13.621111 2.1419263 18.295816 20.574095 -2.170506 -11.822882 11.001761 -2.8622088 -5.480008 -0.9833231 -14.199301 1.6951041 22.234795 1.6944188 1.6035753 -13.123266 15.361172 4.8740015 22.011839 3.3459105 19.793142 -6.3676043 10.1140175 -17.776192 1.3565574 10.061912 6.701467 9.81676	(10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA.
49859589	-1.1198483 6.219498 1.2822082 -2.1226184 0.07227662 -12.144186 -2.2972846 1.3435209 4.2341084 2.4343042 1.440273 -4.1758285 -3.371264 5.862922 4.154765 -1.46948 4.133796 -2.4138088 -14.337423 6.4088287 -3.3988667 -7.4152927 -3.8061776 -4.8034134 -3.5139654 -0.71531796 0.68176854 5.052803 0.0005316138 -4.2050424 0.011795521 -1.7819182 2.529842 5.144494 7.496603 1.6862279 -0.48626924 5.083961 1.3381555 0.3794109 -6.715957 2.992099 0.5330338 -1.4896623 -2.6046898 -0.8712855 2.42889 2.341621 -0.7786698 10.967669 6.300732 -0.9901419 4.449814 1.29348 4.860654 -0.21742804 -3.8590736 1.401175 -2.904292 -0.29853815 1.0496105 -3.5445476 -0.06883603 2.9837563 -3.300059 1.0300176 1.2061056 1.9104636 -1.0811968 -1.5874084 0.52364385 3.767949 -4.3441477 2.7113476 -0.40992674 -3.6259224 -9.473237 7.8787847 1.500476 4.4472556 -2.4597228 -5.068027 -1.5846978 1.36268 0.72116077 -2.1557345 3.905599 -0.33217287 6.2331123 -2.339594 -0.50624937 -3.3434029 -0.24517398 2.2939932 0.29116833 -1.7077322 4.235065 1.7292141 -3.5570712 -2.3712363 2.47454 -1.8838272 -8.2241955 -1.7372028 5.782978 2.3302984 -0.51288843 -1.9320978 1.7803543 0.77599037 -3.4355166 0.17330682 0.82306933 -1.503795 9.043093 -5.296588 -0.2693916 2.7024407 4.578204 5.204331 4.418293 0.3599106 -7.647495 -2.6937373 5.0368857 -10.172498 7.939972 5.234673 -5.184852 3.5701592 1.7625345 2.0630584 -8.036591 6.72849 11.783157 4.200676 0.88532674 -4.1819563 6.5946875 8.224441 -4.1333604 -0.008023128 0.8374427 2.5032976 13.816138 -5.8741817 -4.286549 6.8685145 -7.787124 2.2059205 8.257068 -0.5882384 -9.4429655 2.7484212 -0.9809054 3.5536604 9.275281 3.7330089 8.224208 -5.4251575 -8.4130125 0.4128435 -4.0323753 -1.5395708 4.2504253 -2.4499624 17.39081 5.0113363 -6.121806 -1.7825963 3.12074 4.9778366 6.124202 -0.94019425 0.29517215 -0.3412443 6.921928 5.4127774 -3.6825259 -0.2657519 -0.8345592 -0.54543805 -8.001157 -0.5585745 1.9789772 -2.1606438 -1.6123282 -2.4452746 0.018741429 0.14503554 5.714143 1.9756395 0.9517253 1.686247 -2.9937534 2.4753845 3.2948856 0.5029067 -0.082863085 0.51882976 -0.23755768 -4.531291 3.3346977 7.2444477 2.0617793 -0.40070403 -0.018465385 0.012468874 3.5136235 5.59166 0.7866968 1.8015574 -3.0632725 -1.659601 -0.14371851 3.4017882 -2.8445148 1.3836721 3.0785768 -4.5159774 0.2222695 -3.453502 -2.8661382 3.3554714 -4.7665257 -4.147359 -1.899463 0.8629397 3.0750244 -0.15301682 2.5166516 4.8671365 1.5766848 0.98599625 -2.7116108 0.8736627 3.9279132 0.07150465 -5.4984913 -3.0742002 -2.1726582 -2.83535 -2.53867 0.1371943 3.520435 -0.5425825 1.1614996 -2.661787 -2.710207 0.70181084 2.8946705 4.2273736 -2.1701741 1.2199944 1.4256057 4.0029263 0.67576754 -8.441246 -1.9780395 -0.61032844 -3.7266326 -3.5957544 -1.040632 0.4627679 -2.1016097 -2.799952 2.4348779 2.213949 4.379042 1.2645307 2.0863814 -0.7271437 0.95247674 5.03063 9.620808 4.209705 0.8701752 -1.1506116 2.5891702 1.989712 -3.0636446 -4.6608653 -1.4901884 2.249917 5.3538103 -4.954687 0.0851396 -3.1958816 6.715713 1.6031128 2.7768335 -1.5420365 9.828326 -1.2595872 2.4839213 -7.475598 1.0159942 -2.5151544 4.1553197 4.143717	Beta-D-glucosyl salicylate is a D-glucosyl salicylate in which the glucosyl moiety has beta-configuration at the anomeric centre. A transferrin binding compound used in research for cancer therapy. It is a D-glucosyl salicylate and a beta-D-glucoside.
2447	-0.34902206 0.8797803 -1.1661221 -3.2247646 -2.692796 -3.1616592 0.47514844 1.247247 -2.1279454 0.992677 1.6105843 -3.7396162 1.022008 -2.184441 -1.3836935 -2.6108546 -0.096934795 -2.0283465 -4.581182 1.6161388 -4.070945 -1.9389687 -0.71569735 -3.1709256 -2.4336672 0.062281877 1.3294065 3.164642 -1.1311363 -3.0556726 -0.19857574 -1.8693368 -0.04222689 4.428645 2.8946538 1.6744188 -0.9885274 1.129832 0.67086554 3.641831 -1.3066746 0.01757145 -1.8028188 -1.9044833 -4.0431714 -0.85886174 0.94945467 0.48937368 -1.5391241 2.3950386 3.4119482 0.794873 0.28488436 2.5444188 1.5761123 1.3442754 1.9156653 -0.4176552 -0.7575426 -2.1486454 -0.0765734 -1.6345173 2.6954935 1.8359983 -3.0790188 2.6010768 3.4233897 1.7788296 -0.01599598 0.9009471 0.21722156 4.716462 -5.4697094 -1.3241853 -2.4203844 -0.73088115 -2.4795108 -0.5130969 1.8933667 4.7065015 -2.641026 -1.3374263 -2.6744013 3.927075 2.6790664 -3.102233 -0.55098224 1.2654483 3.0726273 0.5019409 -1.9095956 -0.9215593 -1.4781787 2.448212 -1.9040837 1.8417821 1.0432532 -0.4161027 -2.1800807 0.72687995 2.713745 -0.20690846 -1.361403 -1.3466597 0.2654155 -1.9086891 -1.443288 -0.44605303 -1.5416834 2.7892148 -1.6862748 -2.8317444 -3.3136315 0.7636041 0.64493185 -0.064670555 2.0006075 2.2844248 0.8926481 2.6039038 0.24597895 -1.2516761 -1.4847816 -0.053124532 0.4210963 -3.0801606 5.151906 3.5859609 0.036835656 1.1010238 4.8414826 -1.7539656 -4.3618007 3.0619743 1.7828758 -0.81952286 -1.3255923 0.08421688 5.3335023 0.3592534 -1.2629538 -1.4999146 -0.76028097 1.9228812 2.985737 -4.4852953 -1.737247 2.5416317 -2.4824681 -0.6693953 -0.5541064 -1.4135824 -2.7194512 1.5771796 1.1154381 -1.2007276 1.8002837 1.1537707 1.2047343 -2.1793373 -2.2812939 -0.924213 -0.42581797 -2.545515 -0.27179047 -2.6233864 4.392416 2.4144201 -2.1988003 -0.89764893 -2.4027405 2.888792 1.5962814 0.47143516 0.38801837 -3.0865204 2.8451543 3.0390642 -3.1181006 -4.983206 2.2666419 -0.44052958 -0.99076056 1.4843981 1.8756167 0.9477006 -2.9052124 1.5863416 1.4555857 2.2740862 4.07521 2.4719248 1.5927137 -2.4461608 -0.7646769 -0.82476324 3.0779564 1.2109175 1.2816346 -0.24336806 -1.964182 -0.74224824 1.7336605 2.9286702 -1.4406834 -1.1760056 1.8515737 1.1474243 1.9045417 1.6887078 0.5432135 0.32741773 -0.010039657 0.18201008 2.4995852 1.9765099 -2.447245 0.913513 1.495297 1.8603138 0.9744092 -0.268628 -2.2710135 0.7656531 -3.923491 1.448459 -0.570213 -0.14106181 -2.70898 2.4274223 0.57489544 2.7384427 -3.2994149 -1.0110182 2.2000308 1.5379118 1.489142 -1.0116283 0.20707488 -0.3951652 1.2986073 1.8014588 0.33329692 -0.18183765 -0.65297306 -1.4596696 0.36027917 0.07771412 -2.2317445 0.030126005 2.7416155 0.50646734 0.5679363 2.3064883 -1.4583485 2.113475 2.2808318 -1.0583205 1.9075234 -0.08844216 -0.27749777 -1.6056733 -1.1104872 0.23065688 0.47132105 0.92543906 1.3894091 2.4714699 2.522866 -2.0503428 -0.9071908 -1.1453633 1.2205453 2.496713 2.9266906 -2.4481885 0.5227357 1.5882819 -1.1146758 -0.94869417 -3.0665803 -0.5269366 -1.6030107 0.8693776 2.3252914 -0.73876923 -0.8296396 0.67457795 0.77548176 -1.4565686 4.592092 -0.7516874 2.0314364 -3.6767404 -0.99609804 -3.8125637 0.1853275 1.3453138 1.3592479 1.3168677	2-bromo-N-carbamoyl-3-methylbutanamide is an N-acylurea that is urea in which one of the hydrogens is replaced by a 2-bromo-3-methybutanoyl group. It is a N-acylurea and an organobromine compound.
440031	-3.3716812 7.080133 -0.6969319 -2.4425771 1.0788894 -16.526102 -2.866613 1.8247763 4.3176827 3.369614 4.7985973 -9.485007 -3.3541417 12.458295 8.070245 -0.3548692 6.1825457 -2.9205568 -20.81884 8.88122 -5.2217407 -11.982761 -4.796591 -7.070488 -2.6902125 1.6312187 0.99921155 9.744937 -0.56002384 -4.233011 1.3991861 -2.640227 5.381256 7.82219 8.454439 2.085218 -1.1323173 5.695536 0.14424352 -2.6787014 -8.006824 3.8729436 0.24232231 -4.970769 0.20247841 -3.7443502 6.3673577 -0.42769158 0.60952556 16.137693 8.296709 -1.8376635 7.430452 2.642701 5.62663 2.229332 -9.480644 0.60948426 -4.2646112 -1.4393966 -1.3126694 -4.3322845 -2.4090936 3.9076815 -3.2091076 -2.0831113 3.6711698 4.451064 -2.4964147 -0.16274172 2.89857 2.1780832 -3.223366 3.4694765 -0.5161703 -7.4401627 -13.887811 14.233442 7.2107983 6.5512705 -1.2647667 -6.875513 -1.4413062 0.16481858 2.3191733 -2.1922581 4.666267 -2.2857356 12.040006 -5.7253428 -0.70184547 -6.0350466 -1.5304756 1.1305426 0.08627443 -1.0167732 5.406006 2.7803528 -4.9308968 -2.2507315 4.1530643 -7.2051578 -13.870805 -1.3148406 11.088931 4.0629725 -1.3324064 -2.9152334 2.8240538 0.45558715 -7.266658 0.68913823 0.70726746 -2.4503326 14.171318 -8.645487 0.13040271 0.11968543 6.541551 9.5680895 7.4557133 1.4857067 -10.67433 -3.8641121 9.983613 -15.250699 10.803137 8.819883 -9.1112175 5.730337 2.2741039 2.5316186 -12.0956545 5.977449 19.024302 7.9945197 1.8652905 -4.8448296 9.05971 12.577004 -6.2572913 -1.3183507 0.84860694 5.776081 18.806355 -8.970644 -5.155114 7.2587514 -12.732934 2.1439202 12.494865 -1.2562859 -17.149843 4.1596246 -3.026598 4.4308596 14.5982685 4.3677115 6.365345 -9.526044 -10.102006 0.9655466 -5.018433 -3.131326 9.118826 -3.2511058 23.683859 7.017834 -7.8663964 -6.4525957 2.133045 6.4302545 10.20552 -3.4289796 0.16963245 -1.4765706 8.24236 5.911143 -4.4390564 4.4703074 -1.5614958 -0.48080134 -13.662173 -3.8606288 3.34107 -3.827263 -2.3904288 -2.486282 0.6638398 0.3312994 6.2299623 1.0544226 1.4504608 4.270954 -6.432448 2.8062813 5.33324 -2.072205 -0.8805475 0.3863065 3.134178 -9.72241 4.54911 9.58509 3.3382618 -1.1268852 -2.7995987 -2.5696228 5.0891485 5.9431863 0.52088046 4.495372 -3.056868 -4.0142207 0.37255037 5.1977906 -1.5136485 3.9761992 1.2029275 -6.9530234 1.59588 -10.019582 -4.996022 3.1376884 -7.4957933 -7.015132 0.61140025 -1.6487732 3.4820197 -2.2679143 5.6049304 8.964668 5.4540353 -0.26394928 -5.2643595 0.11120276 2.2442052 1.1760643 -5.8024826 -6.5030985 -2.289403 -7.509197 -6.1430793 0.006398298 5.677462 -1.097741 2.3600671 -3.6064363 -3.3833861 -0.52126753 4.0166903 9.036263 -1.8251109 4.6534786 0.09260748 3.8757496 2.5941808 -12.553229 -3.27793 -2.2513614 -4.411654 -7.47454 -3.1991966 2.463995 -7.008889 -2.1500816 3.3891711 3.2123766 4.66576 4.0599904 3.346071 -2.9982376 -0.38112178 9.369797 15.213912 4.173558 3.981958 2.15813 5.4229045 2.6348894 -8.756915 -8.350698 -3.745412 6.741246 10.034518 -9.687808 -1.3090739 -3.0119672 13.164026 3.8596811 0.7827687 -2.1776624 14.698565 -1.5758449 3.7669196 -11.720761 3.4934044 -5.34387 5.571191 6.1012483	Fustin 3-O-beta-D-galactoside is a flavanone glycoside that consists of fustin attached to a beta-D-galactosyl moiety at position 3 via a glycosidic linkage. It is a beta-D-galactoside, a monosaccharide derivative, a member of 3'-hydroxyflavanones, a trihydroxyflavanone, a flavanone glycoside and a member of 4'-hydroxyflavanones. It derives from a fustin.
134692055	-10.526902 23.98064 5.839714 0.9008064 3.4652534 -86.05311 7.6766577 4.737837 39.993015 15.325281 6.4803996 -21.989403 -36.997913 22.338032 27.82598 -20.074259 11.040613 -27.229717 -84.481155 46.176483 -36.00861 -47.79711 -32.648186 -22.311352 -27.42435 4.4872646 5.8625484 22.574173 -9.990314 -13.525694 -2.343415 -1.0005559 9.357178 43.252945 52.460762 9.95763 -19.824457 39.238396 5.9160957 -2.2720788 -35.993237 15.876499 -1.0195673 11.15351 -17.592566 -1.2530177 5.4348025 13.699372 -11.326268 75.304344 22.389254 1.3827912 39.929882 15.437359 44.39626 14.659111 -25.615274 34.330093 -17.608757 -12.334101 22.231571 -24.684326 0.6071252 17.319878 -34.48496 2.2872448 17.758062 18.328615 5.527701 -19.73848 8.94739 9.052552 -29.430984 11.933275 -4.839757 -34.10929 -65.47464 47.57321 9.452583 24.630394 -23.087069 -31.64277 -17.844463 17.915268 18.484444 -13.394347 10.6825905 16.65533 29.328907 -8.992815 -2.2524502 -6.3179054 -14.660027 17.962278 -6.2486334 -17.3768 40.90456 -1.6657758 -1.8653438 -6.812356 16.017937 -1.6594102 -53.409397 4.6060123 32.5254 13.961908 -14.506584 -5.9884605 7.569373 14.542441 -45.01037 22.146276 18.273712 -11.22538 44.964203 -28.734453 -10.355215 23.20288 30.279646 43.11082 39.625626 12.861136 -43.678623 -30.305565 32.452694 -61.4906 64.48855 20.186752 -42.2583 28.197218 3.551773 6.6189795 -34.299557 59.686405 69.975685 13.575511 28.873503 -17.115173 50.047226 45.880264 -33.715427 -5.90045 12.918943 12.129116 84.41339 -24.984192 -33.442986 56.65237 -35.899143 4.45641 37.374916 0.7847359 -13.278511 0.016192108 0.09799521 25.289778 64.162575 24.311523 62.607723 -11.720858 -60.436943 2.8523862 -35.387535 10.592011 18.319298 -14.655054 98.61536 23.03668 -45.736515 -9.863532 35.29225 36.785435 33.236217 -6.8590393 -12.43117 7.5758104 52.495945 50.275238 -12.875711 -8.218281 -34.10226 22.811377 -39.70153 2.4847887 8.106397 -0.32192808 10.040631 -25.500935 18.416227 -1.5880877 30.293774 24.689112 21.008633 30.29158 0.0616004 13.238017 21.869188 4.267104 2.3330917 1.5871822 -7.3513856 -20.032854 32.253693 56.942696 19.468616 5.824183 -6.541076 9.115886 3.6520655 38.331192 -3.3851862 -8.600404 -28.63625 -11.350183 -4.66428 26.981089 -6.693804 -10.00195 7.8386765 -22.243952 -19.224108 -7.6726413 -13.810973 33.456223 -11.892405 -42.872658 -30.148174 22.337097 18.912445 20.196733 -0.17596501 24.726318 8.72278 10.074784 -6.9349437 7.3520994 41.722065 -1.1756858 -54.85954 -22.498535 -10.452449 -8.870977 -6.7946815 -1.657583 17.325989 6.7163343 20.658974 -31.25993 -15.453986 -12.49565 12.143359 15.919426 -18.615246 19.783163 11.013852 27.002005 5.3229265 -52.99451 -17.18951 12.762412 -20.452131 -23.453495 15.823651 2.4378657 2.8414664 -26.299421 22.85457 22.700672 30.39223 1.411305 4.4023666 -0.8678938 5.500224 17.68614 59.533363 40.875885 -4.9783463 -27.256716 30.203262 14.277579 -7.4146223 -12.788891 7.8141284 11.4787035 47.041122 -40.26001 -9.148889 -13.947027 52.062496 13.652644 34.06822 -34.07539 62.808613 -9.714279 8.111313 -49.949463 -12.199086 -18.037567 40.691444 13.344772	HS_dp08_0001 is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3-IdoA(2-OSO3)-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-GlcA-aManR (aManR = 2,5-anhydro-D-mannitol). It is a heparan sulfate octasaccharide, an amino octasaccharide and an oligosaccharide sulfate.
51351788	-3.5904677 31.037388 13.6005 -11.435658 0.43871096 -71.46747 5.4729757 7.2884884 37.83745 22.214115 7.058388 -24.072819 -26.889374 27.218458 21.011019 -19.41239 19.899939 -26.343317 -92.327896 34.09605 -23.379765 -55.25411 -43.770058 -27.337404 -38.773815 7.776679 10.376701 39.02234 -2.2966251 -26.914747 4.763676 -6.7246623 10.760104 33.13849 69.83846 5.3841643 -15.872635 41.238148 5.3401074 -0.16977362 -33.539448 9.102339 -8.296579 -6.3819265 -21.392076 4.892058 -1.2985307 24.330265 -4.5411234 72.00266 35.794 -15.261452 42.30251 13.682136 58.74584 -5.4918375 -15.242896 26.509409 -17.246613 -16.11572 18.781607 -33.0368 5.5300207 31.984108 -22.00245 3.800752 18.255335 8.005037 7.355947 -26.203388 7.1522527 21.146292 -46.6235 19.508793 -2.759342 -18.905012 -65.16186 42.497658 0.27948228 4.609007 -36.617207 -24.301159 -20.370178 12.252292 18.818272 -7.4441137 36.029243 9.556463 36.60523 -14.925751 -5.3933754 2.5391288 8.806499 9.5311165 -8.978367 -16.46173 36.942055 9.053932 7.29424 -11.474742 37.837406 1.4074235 -53.08644 -6.413152 21.19495 17.96684 -3.4487917 1.4062552 13.181474 25.1691 -31.31234 21.15107 0.51541543 -7.7892146 48.816048 -32.382168 -19.962097 18.062845 42.17892 38.958454 44.92193 13.644579 -37.113514 -5.835644 23.180817 -84.835396 65.66445 39.469955 -41.916977 37.456104 9.344175 9.797999 -51.103344 61.026897 81.13208 13.4574175 20.767355 -6.398307 71.13302 53.34844 -35.055485 -0.67947143 9.562751 22.74613 82.81113 -50.58169 -26.657976 62.291294 -57.640263 10.60923 26.979301 14.654692 -49.700325 17.515205 3.6991181 20.147715 67.234535 49.9636 81.96437 -19.703575 -74.30761 8.4725065 -35.276257 -12.414717 24.38265 -11.882608 96.56354 35.242775 -46.260723 3.0410433 33.12545 51.182888 26.210636 -7.0223227 -17.997997 -3.8594666 59.162815 51.094913 -13.526069 -15.685862 -35.59558 10.327431 -40.327457 -0.9735975 12.936984 -8.020876 7.420866 -26.097538 12.802539 -0.28652486 22.820173 35.564705 11.220961 17.752546 1.3092821 25.746191 12.976216 3.3478007 6.4959188 12.833605 -2.644424 -5.59869 25.361023 53.368885 19.65456 -5.10877 -7.006355 -1.2072525 3.5647845 31.880116 -0.21220677 -8.0216465 -27.706469 -23.149405 -16.746378 25.18018 -4.890527 1.6327422 28.994518 -21.722506 -10.91934 3.8353794 -9.293527 35.64716 -28.227375 -28.646233 -37.355377 11.734529 14.3963995 19.723866 1.5102506 13.398941 4.8374095 -2.6967366 -2.3020487 4.7566123 45.45751 -10.1324 -50.88545 -28.498234 -10.73513 -0.51740956 0.57344854 -14.790678 29.950579 12.240081 3.867853 -24.450048 -11.276819 1.5345085 14.713713 10.2399845 -17.5638 19.506655 24.035448 26.775908 4.3667603 -57.154 -25.539644 9.7908535 -24.366526 -30.871464 5.6486616 -5.7492704 12.911929 -8.666152 26.999672 21.07867 37.45104 -11.274045 -1.9032719 0.93446094 10.440428 2.3590014 55.842148 55.967594 -4.8503485 -26.076942 29.131598 21.853418 -4.5218387 -3.908514 -3.7251139 -2.1367714 41.649647 -32.18405 -20.379412 -18.09962 49.657032 17.375408 25.97687 -13.526296 62.95601 -5.5726786 16.717375 -55.68572 -9.406964 -5.9384346 30.69133 17.621622	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
18666097	5.2333245 15.776829 2.9370937 -12.310976 9.034043 -14.118636 -8.74597 13.040319 -5.365236 7.494015 16.920887 -16.445097 2.1718488 4.331901 1.3644468 -9.754611 -2.0950296 6.309179 -23.826157 3.7974155 -13.058231 -11.4062 -5.4377766 -18.198364 -10.797419 10.436205 -0.78991854 16.648653 -9.040433 -14.181119 -0.12365399 -7.4662304 -0.58910686 10.094255 12.64287 12.700735 -5.519553 27.025097 0.30659047 8.276791 -8.039055 -10.99084 -4.838225 -6.8159924 -18.195715 1.657649 5.9474773 0.7925293 -2.4426947 8.51667 18.383772 1.8093774 12.049679 9.69647 12.328494 -12.578126 3.5951316 -3.379844 -6.9056287 -7.0000176 -0.21050563 -15.093365 5.59699 15.911245 4.3910775 4.607013 3.0052264 -1.0012664 6.7939215 -1.1390874 0.08289594 -2.8268282 -10.809831 11.178066 -3.7430127 1.5526398 -9.150666 12.0449705 9.40015 7.3097835 -9.818617 -7.35669 -1.4277666 9.902833 2.7208488 -2.2650144 7.31159 7.981801 21.89685 -8.750486 -1.2926235 5.04992 9.621209 -1.8446754 -2.8755107 0.75364155 9.819495 -4.435788 7.122093 11.308454 7.72651 6.5927644 -9.858231 -1.9864479 -15.989553 4.4438124 4.3398457 -4.857669 9.105789 18.537027 -15.052033 4.206195 -15.090658 -2.5068514 9.305464 2.2451687 -5.103158 5.4444733 10.469447 16.056953 21.49814 2.2955134 -18.74394 -4.762796 11.7044735 -29.0836 22.061243 20.973616 0.65091825 14.781394 15.830865 -11.120196 -12.6564 11.483086 16.08165 1.980583 7.1375947 -1.5318596 26.142187 6.418781 -7.5690513 -0.16252345 -0.106668375 11.1984625 24.3001 -24.091925 -6.413926 24.724934 -18.284319 1.4977129 12.751187 -0.9485742 -19.7676 2.7086282 -9.348944 6.6762743 13.251646 18.766132 23.718332 -4.9164963 -16.073599 4.4315863 -17.660439 -11.861426 16.163973 -5.171957 17.150429 18.302229 -11.467449 7.074151 11.397103 13.695416 5.7987714 -1.4614366 0.8314954 -2.8797903 29.864958 8.401816 -17.325285 -15.570685 4.0581903 1.118661 -9.50965 -3.6971443 12.830182 8.871265 -8.195977 5.2922235 5.83254 9.130839 12.956105 20.805956 -3.7557724 -4.5991483 -6.513029 -0.7005299 1.8462 8.441477 4.911975 1.1120392 -13.84837 -7.770313 7.914168 10.081596 5.052612 -6.1752768 2.6730602 -1.731134 6.8753667 8.347867 -8.932256 3.515011 5.918583 -6.441181 -0.26859796 2.6470842 -8.480679 3.356224 14.451931 -4.546203 -3.738464 1.27997 -13.676182 4.5652595 -26.731005 -1.9888599 0.18211807 -4.0884786 -2.6783588 3.8802078 2.5914972 11.3456545 -7.258632 -10.474037 3.5240142 3.295584 16.776594 0.9930566 -5.3872237 1.2245961 2.1329575 -6.648489 1.1094015 -5.046877 7.4718213 0.8942621 7.0550036 -2.8432596 -6.9571886 10.550988 8.272154 6.093688 7.2239733 -0.8764493 -3.1087723 -3.6825829 10.404007 -15.846289 -7.9274287 -13.135195 5.534967 -11.572321 -1.8455524 -3.5012631 9.545982 -1.174968 0.66777027 -6.023402 12.040349 -2.393379 -5.489567 -1.1982259 10.764951 7.120018 15.622197 12.918555 -1.5154748 -9.313435 10.313451 -5.423597 -8.224084 -7.5864367 -7.522492 0.8752041 15.840576 2.0637023 6.2783737 -5.078629 9.0876 1.7640226 18.372301 5.593532 12.454896 -6.160435 11.796417 -13.328233 3.0115654 3.8344605 6.903481 9.574646	1-hexadecanoyl-2-{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine(1+) in which the acyl groups at C-1 and C-2 are hexadecanoyl and 6-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoyl respectively. It has a role as a fluorescent probe.
56927762	7.929818 20.878817 6.631829 -7.7226067 4.995 -25.756567 -4.616431 16.533716 2.964667 15.7393465 20.300673 -14.101975 -0.27914155 7.366976 6.15682 -11.338494 7.3686805 0.53290045 -32.894512 12.942704 -20.870827 -19.694466 -19.014513 -17.48874 -18.0132 8.6035 5.5545945 19.915743 -8.862513 -16.696589 -2.5033665 -4.7356415 1.4097065 15.7117815 21.724958 11.070576 4.6129193 20.727009 0.12246272 7.651617 -13.410782 -2.6103978 -3.7672462 -7.68871 -18.508726 3.2706196 9.412973 -1.2333515 -6.064031 7.6772504 24.857496 -0.06881144 15.404474 11.254746 19.230371 -5.625702 1.6692561 -2.2860928 -9.13933 -11.774315 5.934415 -12.699282 8.1165285 14.110567 -4.172557 0.3529589 8.833517 2.7799482 7.069981 -1.5733784 2.8507524 8.112087 -19.949657 7.1340375 -2.4331274 2.7647974 -20.580149 8.181915 7.1220875 7.5702777 -9.537264 -12.478557 -0.87606776 9.397684 3.6600606 -3.2465541 10.874442 8.511325 16.06511 -9.797948 -4.217405 0.6441904 8.156031 3.707633 -9.6347 0.1335086 15.05787 -2.9914784 4.535265 2.8100424 10.723289 7.987457 -11.874923 -2.8590262 -5.2064724 -3.592903 -0.11562525 -3.2001462 9.305725 22.649488 -19.583824 -5.8997183 -15.465929 -2.999332 14.96257 1.4355106 -4.0589576 2.103084 14.364591 14.66047 22.000927 -3.6022637 -23.011862 -1.8271364 13.857314 -27.360779 31.161398 18.60076 -3.6337607 22.241318 14.819152 -1.6310266 -18.692644 19.256458 25.6222 1.3645629 8.780144 -1.3885069 29.06217 16.919178 0.17380361 -6.4796395 4.327037 18.489227 27.969221 -24.708878 -4.5217752 27.994444 -22.2642 1.8990732 14.90206 1.4350681 -24.305943 0.16617408 -5.1874995 5.330862 17.800915 20.395277 24.921272 -11.736506 -16.507338 5.427765 -19.26517 -11.888907 10.965229 -12.746506 26.316761 13.946368 -19.788193 -0.41829878 6.0716867 13.685189 11.740649 -6.438537 1.8193399 -6.3756433 25.853682 10.4097185 0.41875327 -6.867545 2.9540129 -0.60868007 -9.084194 -3.3328853 12.699669 0.24618109 -5.2896 -3.2398639 3.8939784 0.27351117 16.066828 14.87372 4.037777 -3.3408995 -7.994702 6.2537584 5.3577356 -2.3749804 -1.9651617 -1.6838207 -11.182329 -11.14311 11.9470005 17.009531 3.7572908 3.4122286 3.5539598 -3.1696458 14.318332 12.953073 1.9955082 3.4208603 2.4762838 1.0332724 0.71946746 9.0143 -3.611584 4.127508 14.024713 -0.92272544 -3.256616 -3.69045 -11.090591 8.072136 -18.872929 -8.268279 -5.4801364 -0.2814119 -1.16013 -1.5158125 -0.024543464 13.227573 -6.2637243 -8.013849 2.7561505 1.480492 20.047462 -6.919246 -4.4939566 -6.3761973 7.4224663 0.117703676 -1.8025833 -7.9220586 12.340593 -0.9168557 1.7148283 -4.788807 -4.6564546 1.9182678 16.765541 8.905901 5.624826 0.24552181 -1.9886893 6.321431 7.9442034 -19.213322 -5.8462267 -5.709955 0.51122826 -10.652064 -3.1969192 -5.330686 6.4648705 -3.1996112 8.107701 3.6590955 11.869349 -7.1468496 -1.9134266 6.8890805 15.016927 1.1660275 21.54371 7.0406575 -0.49812165 -12.684677 1.324556 2.406736 -0.22439611 -4.8205276 -10.171496 0.9333667 14.59977 -7.044024 0.64796984 -8.920789 9.523249 -3.5575225 18.141197 0.3331901 14.869357 -6.5773935 4.8486176 -15.83911 -2.5532231 9.246994 6.7726364 8.220001	3,8-dioxooct-5-enoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,8-dioxooct-5-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3,8-dioxooct-5-enoyl-CoA.
104312	-4.987944 8.879316 -5.4927535 -3.6442142 5.628547 -16.281105 -12.803131 7.6837063 -4.3745403 5.601344 10.618396 -13.339926 -1.8088529 14.00041 10.020974 -5.326104 0.5803584 1.5058597 -16.593613 6.562537 -12.970666 -2.5716257 -1.347564 -9.133308 1.6763307 -2.229961 -3.4089155 9.696647 -7.57756 -6.150357 -3.836451 1.9385433 4.6083245 6.515502 -0.8875992 8.575681 1.7130965 5.5199337 1.6526692 -2.7361345 -2.183465 3.5391226 4.6826777 -2.736698 -5.8912873 -3.8627253 15.834233 -6.7507906 -2.8178368 8.195984 9.408283 2.9944458 7.981544 7.9538693 -4.7501655 1.4852943 -9.091035 -6.170757 -8.504431 -2.8113818 -0.015839715 0.75618917 -1.6740233 -1.6699022 -8.129817 4.4760375 -1.127801 1.9759883 -2.5935576 7.250203 3.1804748 -0.739565 -0.46202153 0.6184884 -3.7119548 -2.9225376 -10.22989 13.539724 14.715988 14.217367 6.563034 -6.911246 3.2066064 2.1074152 -4.0876827 -0.2643538 -1.1808717 -1.7167639 11.425294 -5.1151695 -2.055993 -13.765105 -4.3246713 0.52793396 2.5953524 1.0774606 4.149995 -3.3112457 -10.811674 2.9446616 -11.08271 -3.7802978 -11.58594 -1.2174671 8.8447 0.46243322 -1.9284378 -6.9564476 4.11804 4.4891777 -13.07815 -4.923276 -4.2134376 -8.122943 11.528106 -4.4630933 8.353317 4.672744 2.4148912 14.181311 5.7998676 -2.3040226 -12.784238 -6.5209527 15.596074 -5.4002666 11.872955 5.7653875 0.0388408 3.1014552 7.718635 1.2053663 -9.328796 4.174242 10.7884 5.212785 -0.9548794 -12.399018 2.2726061 9.859819 -4.452604 -1.3698717 1.1448125 5.682742 17.513186 -7.5184665 -6.6688733 4.5953975 -11.134989 0.6802812 19.300137 -12.2051325 -14.406914 0.1769051 -4.438386 -1.2336324 5.9906015 -0.26501065 1.2712243 -10.234167 2.7308774 -1.0816193 -11.360195 -0.44368863 9.482605 -6.2849274 16.375967 3.8403678 -5.6606393 -7.1046805 2.2427516 -2.9948568 12.914997 -3.88683 4.9432044 -3.3921201 8.3341 -0.22595204 -5.7707696 1.7650671 9.672179 2.840423 -6.876962 -3.6290143 7.3609505 2.8343937 -9.965862 5.075416 -2.73251 -2.2659063 15.95841 -2.3714733 1.5977635 -1.1686617 -9.221161 -7.057858 5.4621577 -1.3090329 -2.9022279 -4.1602697 1.7613784 -20.415363 5.7924695 6.891623 3.00988 8.183362 -0.53927255 -3.5889115 14.67057 7.769807 -4.8512955 14.514861 3.158808 8.840581 8.569158 5.396774 -1.5942383 3.738423 -5.0376654 -7.276576 0.48354632 -19.122536 -13.390665 -4.499618 -8.306345 -1.9792376 12.879692 -2.7269526 7.791376 -6.1053634 1.3041512 18.337118 4.4621778 -3.4570575 -5.08344 0.93452007 -0.811306 0.8491659 0.19368805 -1.6735978 0.47024977 -11.756942 -7.883381 2.0601583 -2.9392352 -4.957545 11.395833 -3.3605738 -8.75281 0.6071085 2.5261288 10.135087 9.984785 -2.5761187 -8.9922285 -0.18388115 5.2168 -6.769105 0.1122205 -12.011479 -0.8414042 -5.241424 -7.5916715 10.772043 -10.960356 -4.4223237 -3.5595074 2.6478646 -0.93950707 10.239172 4.8135 -2.402458 1.1496197 16.479025 21.315895 -7.6058035 6.5532722 5.6825285 2.6887605 -2.4260259 -12.533 -13.979981 -4.67481 14.63841 9.507897 -9.492069 9.964655 -3.3167493 10.651898 -0.6812419 6.507465 0.37880534 11.334304 -6.24677 1.6541353 -4.788479 2.358542 2.2693703 3.436473 6.3438516	4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonic acid is a member of the class of phenanthrolines that is 4,7-diphenyl-1,10-phenanthroline carrying two additional sulfo substituents at positions 4' and 4'' It has a role as an iron chelator. It is a member of phenanthrolines and an arenesulfonic acid. It derives from a hydride of a 4,7-diphenyl-1,10-phenanthroline.
440656	-1.4374859 6.573245 3.9174402 0.4244218 0.8858209 -17.233475 1.5534585 -0.8578303 10.702007 3.0443606 -1.4710854 -5.0317535 -7.988377 6.8271456 3.8830383 -1.3760723 4.33039 -6.55914 -20.563519 9.076386 -4.3029375 -12.541453 -8.776035 -4.339678 -8.220132 2.6491082 1.5448529 4.2589564 1.7237074 -4.840096 1.367829 -0.6607525 3.2377489 7.3009424 14.560017 0.091272965 -3.840092 7.671244 2.1205711 0.08845439 -10.234194 2.5234985 -1.4097989 1.4761301 -2.6171482 0.8399503 -0.31240767 5.1206374 -0.86525583 17.130165 5.4702725 -2.067902 7.735358 -0.13341254 12.233904 0.7751868 -3.2735438 7.3361526 -2.4381719 -1.3316545 3.473248 -6.4349594 0.569746 4.4495955 -4.510977 -0.6451804 2.7096288 3.9366863 -1.8923613 -7.2836633 1.2831291 4.121378 -6.485106 3.9771228 1.2933872 -4.8644834 -12.36065 9.740384 -1.8004444 1.3637407 -5.9911947 -6.51747 -3.9001155 1.8533571 3.3445852 -0.9163459 8.311898 2.0483537 5.6208835 -3.3015268 -0.5849832 -1.3800513 -0.14386643 1.7876015 -0.33531216 -3.903972 7.4713297 3.097991 -0.16141176 -2.9865088 7.0086927 -0.2802006 -11.253563 -0.23803946 8.493072 3.6431854 0.37788266 2.8496912 1.9986479 2.4855456 -5.6357207 4.9028273 4.486587 -2.5732243 11.979339 -8.028173 -3.7825074 3.5845575 8.819235 6.110908 8.100464 1.9373224 -10.350738 -3.3796158 3.7128315 -15.548106 11.785038 6.478712 -10.620242 6.7340317 -0.5926229 3.5804396 -8.466797 11.338956 18.215624 3.8320508 5.391225 -2.3550231 11.625655 10.810101 -6.3723984 0.8350409 3.8618982 2.678613 18.176285 -4.7064443 -7.28324 12.334851 -10.280868 2.1327953 8.703411 2.8027415 -8.077881 2.8117614 -0.60600805 5.7890415 14.796816 7.421427 15.313517 -4.042283 -14.028403 1.5736194 -6.207472 -0.9722417 4.66756 -1.9992158 23.590239 5.584299 -7.0584645 -0.14801425 6.646129 9.03724 6.680348 -2.5363872 -2.1207194 1.9403056 9.805957 9.034957 -1.9922568 0.2594002 -9.099349 1.5498705 -8.710959 -0.35608757 1.3199137 -3.4308257 3.8826811 -7.6151414 1.7395059 -1.7238688 5.902849 4.4769707 1.7484324 5.302132 0.7221008 7.005145 1.1046791 1.3642669 1.4972541 1.16759 0.96072 -0.87185854 4.4540524 9.887479 4.4425874 -0.96285516 -2.5998867 0.07292616 -0.025442723 6.6830163 2.5356472 -1.2734144 -6.864937 -2.8698628 -4.678679 6.709279 -1.8694532 0.87652063 4.476974 -6.3915105 -1.9369222 -2.265652 -0.049320772 7.927948 -2.702282 -8.650939 -8.032917 1.146948 4.5642705 2.1348348 1.1382021 1.674978 2.8899558 2.6329987 -2.9152212 0.38795137 9.899615 -0.0683036 -10.500328 -4.984873 -4.1482663 -2.8804564 -1.9620059 -0.4558124 7.7063007 2.3104453 0.8035198 -5.95472 -1.6236228 -1.8526735 2.5409093 3.0066757 -5.654485 5.097193 6.671944 7.970671 -0.2638049 -12.345539 -6.3951206 3.2048857 -6.69077 -4.462781 2.3695674 0.264062 1.3505148 -3.4132788 6.7396603 2.9126477 6.6756606 -0.4824998 0.38535154 1.3886657 0.288988 0.17637779 12.398621 13.051079 -0.32364333 -5.665945 5.762554 5.074441 1.5690957 -3.363326 1.101038 -0.8006109 7.9421678 -7.1391478 -5.016153 -4.3313975 9.742974 3.6299512 2.4351676 -4.5761003 14.725154 -0.68930113 3.5771785 -11.207775 -1.2378445 -3.274611 6.4018884 3.5071743	Epimelibiose is a glycosylgalactose composed of alpha-D-mannopyranose and alpha-D-galactopyranose units. It has a role as a plant metabolite and a mouse metabolite.
49852445	2.7307177 4.7045326 -0.16554707 -3.3396976 -2.530697 -5.0140586 -4.3829985 1.9032514 -0.8368503 3.6345818 5.2472343 -2.0462494 -1.4636458 6.321612 2.8575587 0.14926465 6.968966 0.059809286 -11.553939 4.54812 -5.7000623 -5.5810328 -1.6333098 -6.483739 -4.2003455 0.28973258 2.3922462 10.166912 -2.668488 -2.1396565 2.071205 -0.838542 2.1209188 7.0997486 4.9021187 4.685753 2.603211 3.2631052 -3.5019648 -0.5827688 -4.3819766 1.7957852 0.9978486 -4.1918354 -0.14002158 -1.6632162 5.98114 -1.9586617 -0.6185393 7.490091 5.4538755 -0.0049405247 5.147892 0.72034186 2.1184301 3.4544945 0.8486327 1.3597934 -2.5031064 -2.2899804 2.7883098 -3.872356 1.5981735 6.269247 0.14363346 -3.3880382 2.522343 0.3673316 0.017732546 0.25750515 0.33589983 5.165993 -4.9570875 3.1322906 1.0586153 -0.3551358 -6.3557825 6.2869806 6.2668314 5.234718 -2.587068 -1.7314262 0.52530134 3.255987 1.8893082 -4.4213953 2.921276 -1.0978688 9.557279 -2.9847245 -0.8091114 -4.732038 0.44129467 1.504837 1.3933573 4.4780087 1.2398428 1.9123894 -0.5912997 0.7347573 2.024126 -3.1151514 -4.1191854 -2.7929108 3.8359962 1.3347406 -4.955029 -0.07181461 1.1907835 4.77661 -5.0713973 -5.0634446 -3.5619216 -2.1213298 5.095192 -3.8421497 -0.6169354 3.0350187 2.2584488 4.8816924 2.653128 -0.074157566 -3.0962906 -1.7207057 4.975419 -8.844966 6.6616697 6.559322 -4.7979903 6.026054 4.1768017 -0.17864922 -8.237225 3.4857502 7.7900577 0.79101187 -1.1618824 1.016583 4.887121 5.5661345 -6.501639 -3.6261835 -0.03052032 4.1186137 8.161025 -9.130575 -3.7992828 5.366544 -6.63081 3.5789175 4.407195 -1.9478463 -9.576703 3.9473696 -1.2684531 0.6995853 5.0741463 3.366304 5.4213977 -5.7939878 -5.658132 0.051851153 -5.7577853 -3.8091345 1.3701332 -1.0244358 9.329842 5.979356 -3.7516444 -2.3030083 1.6673778 4.5533643 3.0500648 -2.449054 0.9452299 -1.2717195 6.4860353 6.2474346 -5.4861164 0.10388917 4.31003 -1.2757624 -5.6123376 1.720027 2.8432596 -0.6283835 -0.8395275 -0.05577437 0.04240702 2.6428475 2.1354237 2.5584817 1.085161 -1.983134 0.15031576 3.5284111 1.5052226 -1.1119444 1.2214018 1.3577162 2.315669 -3.8496015 3.6373794 3.023527 0.76431423 1.2797252 -2.5038576 -1.9069405 2.4157252 2.1882849 2.1756432 3.9770596 -0.974365 0.37614316 1.6906308 4.423209 -1.1616949 1.3627434 1.566161 -0.96062624 3.6876702 -3.4473581 -2.717761 1.2361048 -7.684265 -3.3640094 0.8844375 0.7352885 0.518736 -0.119645566 2.347293 5.4292016 1.4975557 -1.4005408 -0.1603396 0.252492 2.8136833 1.2125446 -1.3727937 -4.4124427 0.3774052 -0.8890356 0.5966407 -2.4260259 3.4813685 2.0807567 0.33897704 0.13541679 -1.6922042 2.1833873 1.8848268 6.8408628 3.783993 1.8764355 -2.9946282 -1.191796 3.2902813 -5.8261676 -0.13708043 0.096340224 -1.6271123 -0.50483364 -2.261594 -0.7432848 -3.1593833 -1.0777154 2.1042829 -0.0046493337 5.1633387 1.5128185 1.9784378 -1.650353 -0.7768197 3.2436023 9.258317 -0.9001968 -1.1465417 0.294288 1.1127515 -0.14312616 -6.906004 -4.507909 -5.185822 2.5434406 6.142466 -4.2085743 -1.167912 -1.3074136 8.350707 2.0642843 3.4502325 -0.76760054 11.589443 -4.4931755 -0.6832992 -9.664695 0.021199334 1.9811755 2.7981224 3.9565766	(2S,3R,2'R)-nadolol is an aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2R,3S,2'S)-nadolol.
9997028	3.6845503 2.0793421 -3.0680544 -2.278584 -2.5133607 -0.9291653 -4.2623916 1.7602099 1.5989358 5.708051 4.8789973 -5.4723253 -2.1698186 8.423826 1.870658 -0.6141302 9.707007 -0.9086282 -7.368134 4.5922656 -3.9560785 -10.117159 -7.8383865 -1.462372 -5.9985876 1.5017987 -0.694808 12.373147 -0.98070246 -5.950894 2.8166611 0.021292984 -0.61578345 5.6611576 8.50999 1.2453768 -1.2146052 5.347358 -3.8296065 -0.18532902 -5.2816954 2.964291 10.392652 -2.4391394 -2.048611 -3.0469868 2.8812063 -1.9565632 -1.4990804 4.528006 5.5166106 -3.7024918 4.7911425 1.116169 1.0480042 6.084344 -0.92057526 4.6054745 -1.0951633 -0.4728838 6.0096383 -6.2239327 -1.7398789 9.920411 -2.8841074 -1.2455145 2.9493153 3.2384977 2.846274 -1.5469351 -3.8563583 0.39244413 -5.2254233 -1.5413096 3.1271663 -4.3481364 -0.9887929 10.238721 4.5698423 4.8507457 -3.7274144 -2.3833718 1.2984529 6.980451 2.62375 -5.257464 3.377788 -4.425633 11.813138 -4.9429345 1.6310484 -0.11744464 -2.4262807 1.100789 -3.2903059 3.9067054 -1.0950642 1.2920952 -3.7066178 -1.0566386 1.1169894 -8.640426 -7.501264 -0.7655146 5.19773 4.2105546 -4.7081294 -7.5292172 -3.2131634 7.6092834 -5.7409763 2.681034 0.3407316 -0.9027344 6.084309 -4.3789697 0.6048312 -0.6469257 4.7085457 7.589383 2.1222882 2.3980057 -3.1239913 -1.518879 6.952397 -10.311833 9.5557995 3.2309284 -2.7208035 7.1210017 3.461788 1.1950055 -9.335629 3.309679 9.194753 3.6942525 4.7121396 3.2341914 8.945059 7.166086 -3.851596 -0.45250338 -0.9328352 4.1096277 1.1115522 -6.2668824 -5.236606 5.6903567 -5.700604 -0.60041094 -2.7826512 -1.9588221 -6.4293485 2.1980736 2.9681613 -1.6254586 6.3444605 3.7683527 6.628774 -4.4609346 -6.133726 1.0883008 -5.6425676 -3.7743335 -5.401277 -2.1222162 8.569741 3.2229733 -5.1988773 -3.090137 1.138746 4.2158985 1.9956679 0.49469313 -3.6185868 -3.22853 -0.63008606 6.4020486 -2.7667239 1.0660496 -1.3387972 3.6943922 -6.579428 -0.50222147 4.790863 0.30766252 -3.920885 2.3868074 1.9385648 2.4683664 6.982107 4.385519 3.0351892 -2.910695 1.4096559 -0.1672473 5.321041 -0.13887355 1.9202676 2.7458854 0.00822947 -0.83375347 4.010122 8.785819 0.8916023 3.1318507 4.0346746 -0.8080397 1.607441 5.53998 0.8354882 -0.22435156 -1.7921846 -6.2529545 3.8580995 0.9041767 -1.1130022 -4.497738 -0.6932877 0.8001898 4.998464 -3.3119552 -5.9081974 0.21827072 -1.5929918 -5.960059 -1.9021603 1.5269208 -0.07733498 2.6859362 -1.4543116 -0.052303083 3.5211203 -3.8284934 1.284371 3.0902371 3.082167 0.67499566 -1.4970658 -6.5833354 -3.5046985 -2.3154104 -5.6928406 2.2137156 -3.7246017 -3.1456318 1.4146386 4.4387627 -4.8254104 -4.71037 4.2662234 2.4865234 -0.59862345 2.3534563 -1.3693954 5.7083206 6.7329354 -5.060033 0.78276575 -2.4609325 -6.3678412 -1.0799719 -5.4842644 0.05274342 -4.992529 -3.4474297 0.66077995 -1.8129675 4.4048223 -0.75004923 -1.1831102 -1.4892762 -1.4000343 6.3507953 6.561266 -3.3787718 -2.77213 0.32855824 -3.538614 -4.7550154 -10.277078 -2.9913957 -0.45667458 2.6270072 1.5895064 -6.5908937 -7.837711 -0.9340764 7.810754 2.5589495 3.4186623 -2.3495085 11.264885 1.2492948 -2.7369432 -12.311092 2.331524 -3.031608 0.40506265 7.7544703	Ballotenic acid is a diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 2-(2-oxotetrahydrofuran-3-yl)ethyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. It has a role as a metabolite and a lipoxygenase inhibitor. It is a diterpenoid, a carbobicyclic compound, a gamma-lactone, a monocarboxylic acid and a member of octahydronaphthalenes.
160817	-0.76567274 5.000337 -4.0484147 -2.6649342 -0.6908336 -4.005317 -4.477587 2.8215668 -0.94536537 0.5724246 5.1357937 -5.7319946 1.1703297 8.278465 2.9397855 -2.1253438 3.7048695 2.533679 -7.8885665 2.1058896 -1.892036 -3.0807004 1.1222521 -3.5968556 1.8219186 -1.5873597 -1.1119998 6.5394573 -1.8549232 -4.60545 -1.3576622 0.52183634 2.4337974 2.6295512 0.5210161 4.932277 0.51137066 0.76115555 0.25567824 -0.87341505 0.34769055 1.6086162 1.7860786 -6.743568 -0.6077778 -2.396503 6.7848644 -3.4107325 0.6516416 2.4604053 5.5184216 -0.16612111 1.7153833 4.4065638 -3.308589 0.29152954 -3.935701 -5.9257827 -2.9323103 -0.02174211 -2.3556917 1.0711571 -2.4030564 -0.21525589 -3.291981 1.6709976 0.031907797 3.779059 -3.041068 5.4808693 1.9425926 0.9126053 -0.40082824 -1.0103667 -0.9414648 -3.3643782 -5.1258206 6.738779 8.221423 8.617344 0.9641552 -3.4448824 1.60899 1.2253156 -2.0919209 -0.38213986 0.8852849 -4.004928 6.352091 -3.5969987 -1.3656209 -4.802473 -1.4485154 0.8045215 0.451788 2.2551386 1.1554203 0.5012915 -4.57993 0.56660235 -3.442454 -5.736734 -6.172121 -1.7566719 6.047377 0.14859834 -0.39009273 -3.9519532 1.126596 -0.35535425 -3.0104678 -3.777333 -2.7110486 -1.9918951 5.7739787 -2.293345 2.8912222 -0.74117327 1.4406304 5.094975 2.5503268 -0.46555007 -5.2433114 -1.8432891 7.523107 -4.690018 4.8973246 2.9475877 -0.48048306 1.6462826 4.3450108 0.8685944 -6.872156 -0.07424088 7.2833095 3.9647112 -0.981668 -3.3888965 1.2081362 7.686824 -2.7823405 -1.3909415 -3.4560618 3.5133967 7.5867105 -4.4651237 -2.9227233 0.667459 -5.5125284 0.792018 8.581213 -4.466309 -13.078478 2.8259811 -1.1046995 -0.67914647 3.8440843 0.56809443 -2.5349631 -7.110299 0.08286129 0.8908659 -4.466505 -1.1833918 5.0903544 -3.0988038 8.341827 3.7834587 -2.0799162 -4.190044 -1.0005218 -0.92664355 4.9697227 -2.0505252 1.0257488 -3.0919173 4.1147356 0.15441155 -2.816707 2.9446142 5.5921826 -1.0955229 -5.495474 -2.8904734 1.7710859 -0.8201693 -6.9031963 4.9778047 -1.691356 -0.8074809 3.4229822 -0.042411182 0.6178755 -2.004006 -6.528261 -3.1646826 2.8110585 -2.4747937 -1.0639122 -0.08581769 0.9110571 -9.155546 1.2591801 2.7825663 1.3806791 2.4090037 -0.21345484 -4.2158422 5.8333 0.7229589 -0.31366885 8.802768 1.661023 3.0335965 3.4808407 0.1679478 -0.75498277 3.9169312 -0.20382795 -3.12107 1.3593594 -7.278388 -4.0279055 -1.7553052 -5.6611567 -0.38494647 7.101866 -3.3160155 2.1879125 -5.3727674 3.652162 8.445357 2.95581 -2.5569305 -2.680008 -0.705524 -2.6667702 -0.12741804 2.3453772 -2.3255725 -1.175433 -7.355044 -5.6569786 0.37679964 -0.3626125 -4.5242434 4.203795 -0.44808346 -3.1648326 0.97117364 1.8429431 5.339628 3.7799482 -2.0045888 -2.0222428 -0.7936499 3.1735225 -3.3893347 1.5523412 -5.878241 -0.12812862 -4.4252496 -5.9979715 3.4758093 -4.8399024 -0.43441314 0.8814953 1.3396561 -0.491715 3.3876004 2.569287 -0.8217037 0.6539668 8.297537 7.9176106 -2.632022 4.1918154 3.9395757 1.0024157 -1.9522326 -8.43183 -7.273033 -4.783417 7.0288105 4.128003 -4.265857 2.2966719 -0.11877231 6.051384 1.067944 -0.5574059 1.4371853 5.9471984 -2.634 1.3902674 -4.9408283 3.2616973 0.62510693 0.4095421 5.4117713	1-hydroxy-2-methyl-9,10-anthraquinone is a member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by a hydroxy group at position 1 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite.
59497166	-0.58998764 2.6686141 -0.2547121 -1.542071 -1.494269 -2.411508 -1.9029567 -0.99930346 -1.564303 1.853484 2.8457294 -2.9642847 0.07057266 2.0074692 0.6691639 0.0619698 1.2094316 -0.98341703 -5.644686 2.9823973 -1.2981389 -1.1883701 -0.72976327 -1.9819567 -2.4017403 -0.20441546 0.4735487 2.708944 -1.5311946 -2.120683 0.41917953 -0.8198671 -1.1074586 2.0389435 2.914651 1.9469255 -1.4909014 1.9854367 -0.26468706 0.16506483 -0.22847363 0.5544442 -2.1339862 0.054917544 -0.9831637 -1.2462008 0.75079304 -0.37482476 -0.869895 2.6507401 2.23024 0.288185 1.5773352 0.8080852 1.904273 0.04818722 -0.61835617 1.2352502 -1.1537346 -1.6828094 0.69681436 -2.9160166 1.6385443 3.0991175 -0.6183063 -0.098416 1.7744778 -0.16021258 0.020077884 0.23767984 0.40604272 1.4432318 -2.2524269 0.57933563 -1.2224932 0.03956987 -2.8870552 1.8060544 0.8231385 2.1684399 -2.3278587 -1.2743721 -0.3869297 1.8517658 0.6752876 -1.5400966 0.8776845 0.7969954 4.325776 -0.36250055 -0.66405433 -0.58614576 0.3166468 0.6256992 0.5414037 1.5429616 0.5254229 -0.06282683 0.32410532 0.33446863 1.8754889 -0.04332459 -2.2731981 -1.9843976 0.7345206 0.048104912 -0.548561 0.74458593 0.3388362 1.6469016 -1.9100962 -1.0100425 -2.770605 -0.83111715 1.1269704 -0.6205799 -1.4914337 1.49875 0.6230743 0.80408674 1.5469604 0.30371094 -1.2010956 0.11243845 1.5261766 -2.6625435 2.6482854 3.009814 -1.4877517 1.9809173 1.6478795 -0.04484099 -1.5627638 2.1176326 1.668658 -1.7708582 -0.32550198 -0.20290393 3.5972178 0.40441993 -2.1386266 0.08177602 -0.24722493 0.99367565 4.1862516 -3.6878061 -0.8666801 2.5082924 -2.355113 0.654713 0.60637087 -0.24601634 -2.5398004 1.3161182 0.6828564 1.000766 1.3162831 2.6584632 3.5252335 -1.049814 -3.0163972 0.1732725 -0.85484743 -0.7022038 2.4681475 -0.3776769 4.396526 1.6323017 -1.0122268 0.7584739 0.83087945 2.7759764 0.876644 -0.43911693 -1.0846659 0.09894356 4.108675 2.8691611 -1.6916481 -2.7350516 -0.27006632 -0.024967737 -1.7326726 -0.12322237 1.486378 0.37580296 -0.59402895 -0.17494515 1.7700348 1.1328458 1.4651847 1.7927632 0.74844205 -0.6475457 0.24030909 1.4302878 1.4026456 0.006470531 1.2418901 -0.3041323 0.05071902 -0.1923856 1.3408659 1.5906647 1.5865885 -0.58096814 -0.636983 -0.56944305 1.541708 0.59993875 0.3671153 0.56969404 0.66758657 -0.5469949 -0.25876564 1.3776499 -0.7303413 1.0506814 1.9255875 -1.1631049 -0.23490295 -0.46943 0.54196775 1.870358 -3.389367 0.27769667 -0.33548135 0.5617873 -0.87879485 1.2511097 0.9616482 1.3056581 -0.26813105 -0.7590644 0.7376926 -0.6878189 0.12563068 -0.21397898 -2.5570862 -1.552064 0.2412903 -1.0234821 1.5705925 -1.7517626 1.9859121 0.64061403 -0.9425153 -1.3708007 -0.47063065 1.9808581 0.6807901 1.0026126 0.9500317 0.9985563 0.30313697 -1.073668 0.87715155 -1.9332645 -0.7576325 0.6455547 0.22567497 -1.638947 -0.8590919 -0.8773516 0.472383 0.32515296 1.1185799 1.147929 1.454494 -0.65199333 -0.53345764 -0.6153096 -0.80380034 -0.24870008 2.7505178 1.1174176 0.0022516847 -0.30360135 1.4476199 0.26405522 -2.2680843 -0.055891994 -1.9640961 1.4333422 3.3079815 -0.6300904 0.6719921 0.64623636 1.6314067 0.84038305 1.3790383 -1.0831125 2.899882 -2.3978937 0.35345763 -1.939167 -1.5222054 0.99899983 1.5396837 1.2407488	(3E)-3-(methoxyimino)propane-1,2-diol is an oxime O-ether obtained by formal condensation of glyceraldehyde with O-methylhydroxylamine. It is an oxime O-ether and a glycol. It derives from a glyceraldehyde.
16091522	-2.164669 6.494803 1.4629569 -4.5868077 2.6345274 -15.313358 -3.1477754 3.5935771 3.098687 3.361577 5.056074 -8.89288 -0.79921246 10.688731 7.7965727 -1.0137837 6.530649 -0.5022845 -19.377012 7.822805 -6.5706925 -11.088634 -3.0344315 -10.170907 -2.1113591 1.0206338 1.3175288 10.7400875 -3.5075674 -4.6697283 -0.7692187 -2.5158863 4.4475727 6.444619 7.4794617 3.7379043 -0.415775 7.90277 0.97030556 0.13986412 -8.091148 1.9735165 0.992886 -5.453747 -2.557226 -2.2357183 7.1178484 -0.16606766 0.33839792 16.26163 8.786895 0.4039973 6.4105024 3.5637724 4.452888 1.3294492 -7.1548443 -0.77062726 -3.4611964 -1.0540466 -2.1287398 -6.4866967 -1.729001 4.788819 -2.3131025 -0.71429527 1.5685897 1.6885265 -0.64616305 1.3840284 3.3244781 1.7094477 -4.6585636 4.6392393 -2.314396 -6.2233377 -12.018988 12.772949 4.875964 7.249117 -2.351257 -7.1432314 -1.5941042 -0.18839751 2.7728543 -1.7041596 4.147688 0.7513196 11.952694 -5.4716597 -0.86303234 -4.849756 0.299455 1.4983176 1.5719564 -1.121785 5.8450913 0.80570793 -5.296029 -1.0954944 5.1905174 -5.138961 -12.430967 -3.2692437 6.8564095 2.8424103 0.068249226 -3.9938996 3.016655 1.9187095 -6.9818964 -0.2298503 -2.9327054 -1.4547099 11.926295 -7.158396 1.7289666 0.26954347 5.841775 9.170681 7.921193 1.1481923 -11.729548 -4.044022 9.120991 -16.224665 10.380484 9.993956 -6.5867133 5.800885 4.3506894 1.6431446 -11.0889435 5.567584 17.60869 7.813339 0.00094679 -3.6738162 11.918884 10.356947 -7.401379 -0.09953033 -0.061097458 5.147371 19.08904 -12.14498 -5.0032907 7.8365517 -12.078616 4.0868177 13.22789 -1.7697392 -15.372792 2.962137 -5.243264 7.2420797 13.512935 7.0261745 9.084475 -8.2370205 -11.570568 1.0037019 -4.810729 -4.824774 9.735712 -4.015771 23.06073 6.9844933 -6.183102 -2.4447637 4.1689215 6.9980454 9.291336 -2.2344232 0.6863963 -1.2294517 11.018802 5.2660027 -7.756 0.5841038 2.4390063 -1.8027929 -13.356723 -2.857389 5.838588 -2.344997 -3.3516495 -0.6797608 -0.67952454 1.8884482 9.353035 3.602714 2.076793 2.015996 -5.669434 3.1475632 4.143463 0.83514535 0.27468136 -1.0967435 -1.8753504 -9.252479 4.662668 8.03766 0.5944368 -2.2380445 -1.9328165 -0.9329517 4.2981305 6.618483 -1.1374445 3.8326557 -1.9085462 -4.117623 0.83604634 3.9634213 -5.2745023 2.6545713 3.9517794 -6.4349875 1.1255102 -6.652867 -6.398604 4.0278053 -10.258925 -4.2202964 0.8899262 -0.27681488 1.3054918 -3.402451 4.615865 8.6618185 2.245486 -2.6801267 -4.599573 1.7494099 5.680075 0.7221955 -5.569745 -4.480185 0.06344542 -5.2631783 -3.333778 -0.9379921 6.2475123 -1.8446653 2.2659202 -3.6608117 -2.7334557 1.9600503 3.7392569 7.7935624 -1.0452158 2.6823149 -0.7480914 3.0154014 2.647736 -13.221029 -2.8243344 -3.7608562 -2.2931247 -7.787419 -3.647119 1.4651603 -4.0865345 -2.193196 2.8286953 2.306725 4.427995 3.3812907 1.4962078 -0.7906399 1.1091815 9.433394 14.470414 4.5536532 2.120844 0.5968162 4.902822 2.3697762 -6.546565 -8.519525 -4.6265244 3.7882655 10.601204 -7.5812654 2.472109 -3.4309812 11.816166 2.6640866 4.1197777 -1.0946947 13.230587 -1.2807701 4.590307 -9.341071 2.9330306 -4.6066356 6.0380125 5.5871716	Ternstroside D is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.
16116603	2.3225546 4.251369 -2.3792658 -5.925404 -3.8064122 -8.794717 -6.550819 1.7429216 0.16455401 6.1301417 14.674453 -11.64003 2.1332557 16.34768 10.235577 -1.388962 13.40366 -1.2914816 -15.885642 3.8726382 -3.7235162 -12.292936 -2.6578665 -6.8864074 -3.5522528 -0.10738166 2.3652313 18.477419 -3.1338415 -5.4544697 1.1751404 -0.6973772 3.7195435 5.907264 8.278391 3.3302093 2.8418324 4.326274 -0.39736223 -4.551719 -2.5147529 1.5841798 5.427192 -11.856463 1.3706892 -1.8884684 7.553464 -4.2560573 2.9759963 8.432935 7.8801346 -3.995771 5.516471 5.3155613 0.8800404 7.3862906 -8.98162 1.5749445 -1.2796496 -3.5520303 2.5541291 -5.4293914 -3.1280508 9.960497 -2.7048945 -3.040118 3.732905 2.8135002 1.4049175 -0.57639694 2.3637147 -0.60094404 -8.371481 -0.5463637 -0.7102498 -6.5756783 -8.418595 14.345622 11.088012 7.4476194 0.25525537 -2.76159 -2.2960677 4.226153 2.3889804 -4.075692 -1.5942903 -7.0942435 13.480327 -4.9051933 1.1378926 -6.499727 0.5051974 -0.6951686 1.1923267 2.915635 3.2720582 3.4522538 -8.100517 -1.7893941 4.2797804 -13.117562 -10.320172 -0.4506623 5.6308045 6.498815 -3.3512633 -7.574079 2.2459078 1.8136486 -6.976671 1.8905976 -2.2150874 -3.4064467 8.43032 -8.024819 -0.12985408 -0.31634203 6.0403714 13.878025 7.8073053 1.5061617 -1.0592291 -1.7756817 12.295108 -15.149306 10.058193 6.7543783 -7.211692 7.335727 2.020045 0.66475284 -13.98719 0.28315502 15.278986 8.037039 -1.1667008 -1.909893 11.6415825 13.294552 -8.288088 -0.45921665 -1.1897163 6.0606775 8.542631 -15.268195 -7.0870514 1.9717416 -10.3493 0.59985906 2.072977 -4.4205074 -18.420473 6.208025 0.82440543 1.0357717 6.3857484 4.845478 6.402885 -10.116649 -7.077891 2.9033804 -1.2179925 -7.4677787 2.4209194 -0.24978788 12.08381 8.019572 -6.0326576 -6.04952 0.725945 9.704033 4.9016914 0.59398717 -3.1027699 -2.4908085 3.767651 5.4212437 -5.2628922 4.1874604 1.7101886 -0.9948994 -14.236832 -5.1157465 6.0118313 -2.1607118 -10.148765 2.519634 0.35141873 2.8916264 7.8196096 3.9586093 3.8330073 -1.8519214 -0.106790766 1.4741104 10.307444 -3.604122 1.3057839 1.9314053 5.6938324 -4.471151 5.226948 6.746827 -1.3323678 0.039057 2.7592719 -5.8065825 6.343201 2.2627075 -3.3574903 7.0910826 -0.9347247 -8.094473 5.4945655 0.82239676 1.7090129 0.8939627 0.76008594 -1.8650091 5.426392 -6.444677 -9.611218 0.09626882 -5.862572 -4.071814 2.3538625 -0.7396423 2.8965442 -0.86111605 5.6861706 9.76461 4.4460278 -4.9501824 -2.5558248 0.34029606 -0.78662103 -0.46881592 -4.4686146 -9.248626 -1.870715 -3.4910686 -6.3693156 0.22279927 -1.5762739 0.5827137 0.02567911 3.066138 -4.761834 -0.12248732 1.7011458 8.097769 1.014725 2.257836 -2.3807313 1.3346299 6.3274765 -6.982731 0.8448212 -5.5626884 -3.6781044 -7.153118 -9.190329 2.543501 -10.686279 1.1345422 3.8320017 1.8863047 4.9766316 2.0418663 2.4290614 -6.0974164 -0.5687906 15.554207 8.00918 -1.411796 2.7884822 9.415815 1.6044143 -3.354186 -16.7514 -2.6360388 -5.678192 5.756833 6.345392 -7.931107 -2.9345527 0.26598513 12.867907 6.8070555 3.6644921 0.5130249 12.384038 1.9302908 -1.3691268 -11.502866 3.970449 -2.8564627 4.557655 5.996868	Schweinfurthin G is a stilbenoid that is the 3-deoxy derivative of vedelianin. Isolated from Macaranga alnifolia, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ether, an organic heterotricyclic compound, a member of resorcinols and a stilbenoid. It derives from a vedelianin.
11172711	1.5209363 7.771755 -1.1538389 -1.2904793 1.7558088 -7.6582313 -6.337765 4.173116 5.423421 5.04864 2.9878123 -6.3884506 -2.9661393 9.56863 3.4388652 0.5687609 3.5869708 -1.3410418 -13.4572115 3.4677756 -4.7514915 -4.990621 -8.187657 -2.5337791 -5.8249063 0.39336637 -1.5186918 5.810132 1.6532726 -4.5259514 2.4865491 2.1054604 3.0972557 4.3446364 8.156186 -0.3160709 0.41746217 3.9366806 1.5544488 -4.4021215 -4.246104 1.1955763 0.21699134 -0.5677273 -3.501469 -0.8920676 2.842414 0.07528823 0.86429864 5.0962296 4.533004 -3.4105883 3.8691618 2.630657 3.3987012 -1.0355127 -1.7324631 -0.94591576 -3.2544951 -3.0749555 1.0263076 -2.1836379 0.911973 3.7468693 -3.5826023 -2.1539805 -0.007691212 3.414618 -0.8611319 0.4931334 -0.5573634 0.44052523 -5.6519766 -0.025251947 -0.04458379 0.67067516 -5.5849867 6.334228 4.202158 2.4721568 -2.0941124 -3.9737134 2.5132582 3.6422734 -1.7262053 -0.14294538 4.524184 -0.45672157 4.392221 -6.2144957 -0.98675346 -2.7955844 0.5949816 -1.4155424 -2.4803145 0.026249804 1.913183 -0.7929014 -0.9676247 -2.4002755 1.1722006 -1.8069308 -6.727394 0.11164272 6.297564 0.39039874 1.797212 0.28104904 0.088716455 4.511702 -4.4631205 0.12189569 0.063577294 -3.7258816 9.845049 -4.661829 0.46422812 2.2851753 8.673708 4.4589977 5.62069 -1.4111427 -11.009767 -1.8620722 6.8655233 -5.779843 12.019124 2.9281533 -3.9669788 5.001588 0.9694013 3.032258 -9.029079 6.582144 12.353561 1.9616747 2.832308 -2.3706825 6.432452 8.579893 0.34480375 -2.1568506 2.0690167 5.241249 7.2191334 -1.5495119 -4.91265 8.977855 -9.530181 0.9433713 6.830088 0.35167387 -10.809495 -0.18082541 -2.4053278 -0.43172616 8.927019 4.876062 5.2052307 -4.9347982 -3.1256247 -1.56647 -8.755151 -2.2513137 -0.22411448 -5.7663813 13.322633 3.7752922 -2.7586133 -2.197779 1.0863022 -2.760413 7.2986283 -3.8067713 2.0297234 -0.68355095 2.6304512 0.66654074 3.0344973 4.3059506 -1.9640715 -1.0826218 -0.7494789 -2.6062346 5.853387 -2.4774866 -0.1948337 -2.2636628 0.44206446 -3.195392 8.205404 -0.2134179 -1.3194735 -0.7697575 -2.989426 2.3161726 -2.6125782 -3.9481108 0.8041945 -0.553458 4.005433 -3.1582394 3.6742256 5.3648295 2.7119777 2.155121 1.0395522 -5.213288 5.470538 3.7570934 1.4680004 4.333078 0.12029138 6.038164 0.082783766 6.3431835 3.6279607 3.5779989 -1.1341602 -3.2761438 0.77617836 -13.200135 -3.198523 2.4143813 -4.9848537 -5.119738 -0.06419723 -5.074348 3.388799 -4.3526807 0.017401874 3.1907017 1.6132764 0.80750066 -1.6444856 2.0085115 4.7995644 -0.041507095 0.6229275 -2.467852 0.08930006 -6.715774 -4.6410723 0.9182173 3.073047 -0.18684526 1.5074313 -1.4846895 -0.66492784 -3.0547342 4.4739375 3.0072625 2.1419535 1.145852 0.6830017 4.6802187 0.5182865 -8.981291 -2.454306 -1.9324589 -3.9884892 -1.4399058 -1.949867 3.8700557 -2.6747115 -1.4358319 -0.22578177 0.956519 1.1186618 2.8409104 1.2752593 2.589498 2.5028744 1.2192638 10.645843 -0.27079764 4.2490683 -2.7485929 -1.4561309 1.1815145 0.16673295 -4.2080045 1.0783875 1.478988 1.8203335 -7.0583243 -2.3367279 -4.0444 1.7620524 -3.1396933 0.93993855 -1.8825548 7.71863 -2.7272286 -0.23739803 -6.7886686 1.3958886 0.91377586 -0.89614797 0.37367022	8,5'-cyclo-2'-deoxyadenosine is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of 2'-deoxyadenosine. It has a role as a Mycoplasma genitalium metabolite. It is an organic heterotetracyclic compound, a bridged compound, a N-glycosyl compound, a diol and an aromatic amine. It derives from a 2'-deoxyadenosine.
15433	1.6133484 0.6910939 0.9183832 -3.4696255 3.141286 -1.5100518 -0.97369814 3.0946927 -4.1050797 2.2639253 4.652531 -5.84487 1.451713 0.7425597 -0.40542674 -3.5750675 -3.0132093 2.4532409 -7.0610585 -0.6121067 -2.9466212 -3.246494 -0.13934657 -6.7426624 -2.3800077 5.4252205 -1.154176 5.445984 -3.0859892 -4.790082 0.12570727 -3.787609 -0.40609628 2.7503362 3.9333043 4.0712414 -3.3898726 9.824137 -0.43985972 4.5840764 -2.0946767 -6.2254815 -1.1231201 -0.93988365 -6.438476 1.0186381 0.19503254 0.09160344 0.26859945 2.010404 4.5152025 0.52526104 4.6501017 2.126875 3.6151934 -4.9395113 1.1141709 -1.542132 0.10945839 -2.3698473 -0.78920573 -6.7311363 1.1732374 7.2154016 4.1304517 1.3648083 -0.91715676 -1.3308048 1.5010484 -3.1934514 -1.0630916 -1.8732785 -2.672187 3.7680564 -0.17038906 1.1526287 -1.3991594 3.1411653 0.7259661 1.5033212 -3.561356 -0.3866346 0.057227924 4.5370693 0.70059454 -0.30277395 3.1071935 1.2123576 7.4001656 -2.6650908 0.3520177 4.2275515 4.13128 -2.0833514 -0.030690745 0.48976862 2.1143706 0.49137434 3.77606 5.256166 3.039865 2.75015 -1.572214 0.5424021 -6.9228997 3.77684 1.6863173 -0.45519638 3.2905715 6.6052785 -4.0694537 3.6588533 -5.7144914 -1.7119977 2.325458 2.5748627 -0.1903917 2.326283 3.48347 5.492306 7.7463 1.4137175 -4.603073 0.48179558 1.4131471 -11.790191 4.9122806 7.5124173 1.6391312 4.2605596 6.862966 -5.8351493 -2.7207844 1.7606603 3.0000277 0.14953445 4.0849686 1.3129569 8.2443075 -0.7309607 -4.724657 2.7149591 0.78559375 2.237718 7.5623617 -8.312035 -2.6385756 7.05234 -4.4482827 0.7536174 2.3723114 -0.66567254 -6.0310454 1.8207992 -4.232027 3.076428 1.9999027 5.9132767 8.954367 0.1749745 -4.1440754 3.501097 -4.0284867 -4.568912 5.8075604 -0.06698907 2.4435432 7.2210426 -1.669494 5.4673195 4.308648 6.8697677 -0.82442296 2.160996 -0.6908921 0.022987619 9.710875 2.4221528 -7.3436165 -8.303405 0.9674806 1.7849913 -3.0191832 -2.5063586 4.875267 2.4936724 -4.0642214 1.6037462 2.2759259 5.555576 3.3894057 8.928708 -2.5309694 -0.7716515 0.024108201 0.2544353 -0.45661068 4.571096 3.7175696 1.410057 -3.5833414 -1.1352853 1.7235748 0.87915117 2.1768928 -3.9758477 0.49384752 -0.7420648 0.7217777 0.45878023 -3.6753013 -0.18684319 3.1320791 -5.1623564 -0.2567377 -0.42514026 -3.7792473 0.79440236 5.036832 -2.057127 -1.5454668 3.1433377 -3.121319 1.6185725 -10.751875 -0.090070784 -3.3025966 -1.4312105 -2.405932 3.9419653 1.4187024 2.095275 -2.709153 -3.0952632 1.6864034 0.3847857 6.199553 0.25203028 -2.9275887 0.9764925 -1.0519452 -2.286382 2.3859944 -1.1281432 1.7282414 2.420302 2.1021316 -0.6993517 -2.483891 3.9781704 1.9971005 1.1379876 0.6973466 1.7926782 0.6647765 -1.563748 2.9521453 -3.7999816 -4.3882856 -4.168261 1.958204 -2.9257286 -1.4846673 -3.6235394 4.7040195 0.4113592 0.54595643 -5.1956053 5.2716575 -0.63097024 -3.8530886 -2.6429996 2.0247967 2.7017405 0.6028755 5.1560364 -1.5047781 -1.5201447 4.3918943 -4.147235 -2.6113865 -1.8882047 -2.7815363 -0.4971365 5.1832314 2.4499881 2.115541 -0.16964813 2.771063 3.4208272 6.0752716 3.0264022 3.4476705 -1.1041381 3.5178385 -5.355313 1.8246542 2.0881267 2.7935593 2.95952	Dodecyldimethylamine N-oxide is a tertiary amine oxide resulting from the formal oxidation of the amino group of dodecyldimethylamine. It has a role as a plant metabolite and a detergent. It derives from a hydride of a dodecane.
86583339	6.8005714 11.833981 4.620183 -12.82756 6.4552813 -13.756397 -5.065867 10.731041 -9.068571 7.9338155 15.62041 -16.208254 3.842899 0.8150871 -1.0366014 -9.612809 -2.0200167 10.676106 -23.263277 2.2750506 -11.3772335 -9.562246 -1.6031599 -22.33258 -9.701581 15.347447 0.4136909 21.951279 -13.023019 -13.776237 -0.5253333 -10.994472 -4.3125277 11.4989805 16.889605 12.981461 -8.224564 28.780432 -3.5596743 13.038921 -6.2132444 -15.213905 -3.6660554 -7.3541102 -22.41182 0.88112646 -0.8917043 4.086549 -1.8836008 8.932905 17.201267 4.8253865 13.248487 8.230564 13.024749 -14.752243 2.2779293 -2.582899 -2.2844493 -8.800311 -2.159675 -21.651768 3.7870758 23.960896 9.354861 2.0842168 1.146409 -3.4279127 10.99539 -7.1059256 0.57901084 0.43216637 -12.545947 12.900262 -3.0513208 3.3465233 -10.4355135 12.906604 3.3227642 7.2126946 -12.541489 -3.7539124 -0.21751873 12.8247595 3.278024 -1.4325386 8.898127 8.484663 24.861876 -10.9495945 2.5306268 10.595178 13.445185 -3.4919152 -2.6993783 0.46802914 8.082149 -1.4985576 11.900682 12.9313135 11.882059 9.197818 -9.032453 -2.411007 -20.515936 8.456141 2.2383752 -3.234068 8.790753 22.714214 -13.46136 6.082095 -20.230492 -3.210997 5.9863462 5.998028 -5.6425767 6.50464 12.051275 16.883738 25.972229 4.9414997 -14.491942 -0.13547252 9.579615 -37.69054 20.372446 25.998936 1.2268697 16.936508 22.205202 -13.957242 -9.715808 9.191725 15.681016 -3.128941 9.180211 6.5921993 28.720406 2.2156777 -13.478738 2.8497136 1.4451367 9.928312 25.175522 -30.087797 -6.4783487 23.59741 -17.223932 2.659738 7.8604064 0.85243917 -18.84429 4.161537 -10.2800665 9.924284 10.173231 23.738033 32.161194 -2.932184 -20.540268 8.5810995 -12.869667 -15.567008 16.465803 -0.76388794 12.850932 20.014435 -11.548653 15.423695 12.496253 21.936455 -2.517685 3.7022977 -5.226245 -1.7582642 33.50323 10.899868 -21.179852 -24.775812 3.4191263 4.2576814 -12.310109 -2.5665057 14.519131 9.34984 -7.776135 2.673314 9.794525 16.254921 9.0267315 29.09133 -2.7599623 -3.8934073 -0.96040356 2.661878 4.5577416 13.373468 8.396296 3.1809115 -15.293962 -2.4942262 7.5539393 6.886487 8.730659 -10.252439 1.6019871 -1.2209059 3.5557387 3.946004 -9.553013 -2.6490085 7.326191 -17.698544 -2.552169 0.2878543 -10.738486 -1.3315389 21.29956 -5.973576 -6.787428 12.189145 -10.892232 8.823545 -34.882 0.8734973 -12.44492 1.517301 -9.92719 13.058712 6.191129 7.5368967 -9.953972 -12.930304 5.6460533 0.93414944 25.066015 -2.2998624 -12.671407 -1.6390927 -1.324917 -3.2655916 7.1143928 -8.22214 7.9161234 5.837961 2.5219522 -4.0990644 -5.8889914 14.211791 10.768886 2.4421163 -0.5649838 2.2241971 3.7575793 -4.4202147 12.1470785 -13.944941 -13.014424 -8.266023 6.952556 -11.994952 -0.76453793 -10.582872 16.970592 0.12400754 3.263078 -11.259889 14.969425 -8.068426 -11.1595545 -4.9241376 6.9039187 4.154051 6.823125 24.168446 -6.4087725 -10.816273 13.571661 -8.599807 -7.259425 -2.816299 -9.347267 -2.9502754 17.713093 7.8671246 5.193245 -5.7267876 12.298294 7.756683 18.184439 6.8842826 13.543939 -4.373219 10.12547 -14.817599 4.302095 3.8179653 9.348966 11.358545	1-palmitoyl-2-[(10E)-9-hydroperoxyoctadecenoyl]-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which 1 and 2-acyl groups are specified as palmitoyl (hexadecanoyl) and (10E)-9-hydroperoxyoctadecenoyl respectively. It derives from a 9-hydroperoxy-10E-octadecenoic acid and a hexadecanoic acid.
11109238	7.296444 7.2726 1.9030638 -7.090473 -6.9313335 -8.354497 -9.331483 1.35415 -9.674003 10.945362 17.147215 -5.2940006 11.019368 4.9075522 5.791274 -8.727546 9.950085 0.67195445 -13.617529 2.6225553 0.74736553 -6.4849954 -4.046882 -7.763768 -10.439752 -0.7021735 10.57093 17.925423 -3.7131119 -9.700122 -3.4939766 0.92492497 -3.4726005 2.9618855 16.383886 7.435042 4.7768607 -0.8423803 4.925428 3.1381333 5.817711 -1.3798971 1.1272792 -2.9447458 -0.32733336 7.2535725 -0.853632 -2.7079284 -1.7606232 -4.7220993 9.513452 2.534864 0.86913043 3.787741 0.22732222 -0.036795914 -6.1848173 1.357679 2.6680148 -4.591483 6.0852184 0.026560992 -2.2227585 7.5964937 -3.7195904 5.5812416 4.1792426 1.1877999 8.150395 -10.268406 10.561717 1.0888747 -12.880363 -0.72042304 -5.1282897 -1.5241663 -11.695229 6.8967137 5.1334133 6.5960555 -5.154912 0.11484706 -0.43006378 11.451034 0.33318228 -2.2662437 -7.7221794 -5.8431168 6.168401 -1.7905887 1.0999051 1.7013434 7.331682 3.964055 -2.924095 0.27116746 1.0788689 -2.2312 -3.3311334 -0.9279425 6.455348 -4.176472 -5.293954 -2.5264635 -3.2796264 5.396001 -3.3046846 -1.2024292 5.072467 2.4336991 -3.1879096 1.8969187 -13.039978 -8.02478 -1.3128614 -4.227128 -6.385532 9.675591 4.9307814 10.66977 8.858722 -3.0992799 12.934135 1.1200129 6.3274136 -14.5727 8.947399 6.5282497 -2.8297846 5.6993685 2.4023392 -1.9992512 -9.6242485 5.180644 5.1308694 -4.8078566 -1.740103 -3.4943385 14.474655 8.844517 -0.056558702 0.3228626 2.2193506 6.3701 6.7935424 -19.701445 -6.030035 5.6903 -4.574888 -5.791796 -6.710391 -0.5677395 -9.1378565 5.6311917 8.961975 -6.782628 -4.3572397 6.929385 12.07247 -4.1745033 -9.329638 10.213876 3.7250662 -5.6532607 5.631398 2.426548 0.86567605 12.181277 -6.5503144 -0.91100216 -0.99635637 14.190618 -2.2395663 6.316537 -5.5620165 1.4058342 9.492137 4.6074495 -1.3603505 -2.7923486 3.389226 -1.1335176 -10.493923 -2.575589 0.068930686 1.0428221 -11.081205 0.41536823 -2.6341846 -1.1743573 5.2498255 8.942896 7.1489773 -4.523961 8.263167 7.8890796 12.569527 -4.700123 7.1917095 5.560382 4.440344 3.3403573 -0.29167053 2.0135667 -2.6263764 -2.649055 4.410714 -5.748606 7.823272 -3.6442995 -1.9808263 5.162265 7.086412 -4.400524 6.0909204 -4.8293915 3.9835155 -6.287908 3.3563743 0.8021238 0.9258701 9.80407 -6.7009535 1.4087569 -5.6336308 7.8168397 -3.1805544 1.4532531 0.8330176 6.9252806 0.34965888 4.6644573 1.6696038 -4.6430593 1.9932096 -4.970507 -4.289517 -8.936747 -6.4680877 -11.297612 -5.0588665 2.1312184 0.70661426 -5.4501886 -2.524063 7.801229 -5.7589703 2.640308 -5.4545536 7.496462 2.545224 2.423512 1.6256671 1.4410776 1.0079767 -5.279305 5.850556 1.1809814 -2.9543421 -3.6873891 0.6057063 -6.5550013 -5.988762 -3.3359222 -4.3857265 7.845108 10.479094 3.7820535 6.3721304 -2.0762522 -5.0800686 -4.539074 1.9719396 3.6627488 -5.9191165 5.5588064 0.24569796 8.829774 3.881053 -0.98990494 -12.813397 13.3506775 -5.36423 0.52354 1.9726713 2.920095 -0.8809093 1.5318972 5.4148273 8.545934 5.8077517 3.9282234 -0.34657177 2.3719769 -3.5825078 -0.88513595 -1.9852082 4.4140925 4.832912 1.9195414	Crocetin dialdehyde is an apo carotenoid diterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8- and 8'-positions. It is an enal, a dialdehyde and an apo carotenoid diterpenoid.
5460948	-1.4717207 1.8065802 -0.058268324 -2.3626409 0.741486 -4.489611 -2.8716617 2.334998 -1.1249249 0.2745809 1.8769898 -3.614812 1.8373682 1.6548655 -0.19547284 -1.3012476 -2.4700413 1.1330519 -5.193421 2.3698478 -4.7914977 -2.0331023 -2.5042984 -2.7888415 -1.2158897 1.8742065 -0.6690723 1.4241034 -2.2204936 -3.0094872 -0.31233233 -2.109321 1.9304103 0.6694149 1.0425804 0.6484364 0.97312486 1.6673704 1.2063012 3.1081257 -1.7770138 -1.6512976 -0.6250379 -0.25304818 -3.057045 0.060406163 1.1891211 0.05678287 -1.5822288 0.9745996 2.795459 0.26937425 1.4986548 1.7307662 1.1027093 -1.118118 0.90936935 -1.7465825 -2.8148417 -1.0902869 -1.9973322 -1.5009829 2.2686617 1.854493 -2.1353383 1.692978 0.21700679 0.46250165 0.02393414 0.0112107005 0.066866845 3.1817112 -2.643293 -2.1132753 -2.7113497 1.3151865 -2.4389052 -0.67282826 0.5987343 3.996542 -0.41818509 -0.6531816 0.8588582 1.5051316 0.2489289 -0.21125515 3.072039 1.9428275 0.93845993 0.44187367 -2.4761043 -0.15799199 -1.6157684 -0.08599545 -1.5800904 1.0280355 -0.17656343 0.833907 -3.4857235 -0.81812894 0.4964012 0.6365124 -1.9153993 -2.453833 0.2398813 -2.3088326 2.0890622 -1.589116 -0.48769352 1.1493546 -0.16172151 -3.5645282 -1.7974862 -0.25267336 2.757116 -1.1786733 3.9708898 1.0155041 3.6790297 2.2669008 1.8406494 -1.3038126 -4.431593 0.023255862 2.340653 -2.5245502 4.0015054 3.8408144 2.4355757 -0.13061129 4.832525 0.32409033 -3.3134673 1.3346856 4.6572247 1.5838659 0.10802759 -2.8882985 5.1959844 2.1374342 0.268229 -0.09237996 1.7697188 3.976313 4.8877034 -4.865801 0.4650619 1.7323815 -3.7831082 1.0937064 2.3220456 1.2887756 -6.0821915 -1.4691143 -0.22677122 -0.06395215 4.0752625 0.83428913 1.5754828 -2.2533367 -1.2909099 2.1499002 -1.9330721 -3.5855966 1.5554309 -6.383969 4.1339903 0.9611949 -0.60577947 0.06482238 -2.2982314 0.20600703 2.365726 -1.3677976 1.1638604 -2.1917372 3.4468756 1.297547 -0.99592304 -4.1759768 3.8224156 -1.0437299 -2.0389705 -1.1600087 4.8306975 -1.2232118 -3.139763 1.4356636 0.713294 1.2594745 7.6226296 3.5817924 0.21357813 -2.2689881 -3.4051478 0.50972736 -0.26578692 -0.4061334 -0.23403984 -3.2320192 -0.29169852 -3.9835234 2.0525064 0.53969806 -0.7622307 1.7342398 2.0003145 0.8401444 4.0286427 3.4268756 0.9348444 2.305039 1.0091319 2.361534 2.6659334 1.4961418 -2.3808823 1.7826476 0.16189247 0.0403852 0.5100381 -2.87901 -3.1412594 -0.07281111 -5.2314873 -0.7398422 0.1950364 -2.7234628 -1.36654 -0.45866114 -2.1028202 3.8258905 -0.94223154 -2.2913792 1.928277 0.9850068 1.7145371 -0.063959494 1.7986513 0.96972275 2.277575 -1.7231574 -2.2283354 -0.7147043 1.9229598 -2.1784606 1.0472612 1.1789085 -1.5208309 0.9815545 2.699384 2.5490153 -0.25154245 1.6830046 -3.248889 1.8225322 3.340366 -5.429451 0.94742197 -0.8958267 -0.45424086 -1.6730286 -0.631469 0.9798416 -0.95259345 0.23897882 0.85848945 1.0195824 2.763034 0.0301775 -1.258566 1.0386916 2.1023672 4.404276 4.9760704 -3.161862 2.979962 0.5730367 -2.6474307 -1.9331033 -1.1360583 -2.8695605 -3.0640874 1.8571748 4.037003 -2.9973829 1.0372384 -0.15066433 1.3219322 -2.2414732 5.7795115 1.1081614 1.6681687 -2.5076113 -0.8714317 -1.6227826 -0.34585458 0.62900764 2.1765857 0.88071424	L-histidinate(1-) is the L-enantiomer of histidinate(1-), It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a conjugate base of a L-histidine. It is a conjugate acid of a L-histidinate(2-). It is an enantiomer of a D-histidinate(1-).
121225557	3.9139757 12.136789 5.026981 -14.263602 -3.723013 -15.628677 -6.4370446 7.104759 -12.114818 8.492647 14.844094 -12.267332 4.041733 -3.0883405 -1.7236224 -9.679347 -0.42888224 3.9429317 -15.912082 6.2313223 -13.62552 -10.971311 -7.139336 -18.170753 -6.916722 12.217638 10.296301 13.945531 -8.436448 -14.35104 -3.7115853 -13.610053 -3.1879673 12.543236 14.489298 10.808873 -1.4102918 14.119775 -1.314449 16.966711 -3.383932 -12.843986 0.043841824 0.67104644 -17.100483 4.394801 -0.061251536 3.348727 -8.061716 8.982484 16.714113 6.317892 9.962087 11.442513 8.663737 -5.4361258 6.2511816 0.7099435 -1.6014917 -5.693601 0.21714115 -13.134878 4.7364154 13.514348 -1.474635 3.9195256 6.485653 -0.5400301 4.5221686 -7.348376 6.6591444 6.5789986 -11.546099 0.5464252 -8.794882 3.1500897 -8.991498 3.5599375 1.5931517 6.62349 -11.902772 -6.9912925 0.2798757 11.846883 6.1038995 -6.275515 -0.5010334 7.544708 10.2765665 -3.169752 0.85520065 4.967395 4.768143 2.4721966 -3.9424932 3.678518 0.7329254 -0.93588245 -3.642445 3.9650927 8.473981 3.890723 -9.659444 -7.635942 -8.221393 1.0624838 -4.7769656 1.1921781 2.4974496 12.302734 -10.715544 -4.5258045 -16.340382 -2.1597095 1.8693041 -0.75457466 -4.569669 7.149787 8.944884 13.458341 17.101873 -0.45828998 -4.651996 -0.7005221 8.293634 -20.257338 16.760006 20.88488 -5.2966533 8.42934 18.18673 -4.805059 -8.681061 6.2648773 11.418463 -6.673165 1.1028873 -1.7250478 24.116352 0.32714635 -2.5727057 -1.4463177 6.744743 15.329035 16.929369 -21.531075 -1.7737709 12.652107 -9.332031 0.7952876 0.4284051 -0.76606566 -15.616683 2.7563443 -1.2171655 -0.3065708 7.308361 12.41018 17.246243 -4.4498725 -19.482086 8.529494 -2.9411962 -12.9115 9.421246 -8.754169 11.144577 9.951087 -9.23453 8.878556 -3.3542702 12.764548 0.15465531 1.1092976 -1.1084241 -1.4213114 21.448816 11.24438 -11.522962 -19.619751 9.002727 1.6593745 -11.097654 5.2518525 10.689252 4.462379 -8.100809 -0.19516638 8.869948 13.849887 10.662345 19.751205 -0.090013616 -6.7217736 -4.611614 6.606809 6.89497 7.3822694 6.794733 -2.1086462 -7.177436 -0.5572868 5.061221 6.015706 2.479429 -6.737378 4.4317 -1.2516309 8.303199 2.1995368 -1.3580045 1.4108686 6.014288 -8.465452 6.1222215 -0.005294636 -9.870336 -7.5525317 8.975612 -1.9810541 -1.1682483 11.515296 -7.4528666 7.5158577 -24.215801 3.4389753 -7.386337 1.9258847 -12.52804 10.597328 1.8020891 4.5198293 -8.74919 -8.647051 9.504827 -1.9521232 14.065411 -4.499554 -7.2673407 -3.5573447 4.021211 -1.3140991 0.4754575 -7.754707 6.9924545 -0.24204841 -3.7459183 -0.48287022 -10.689799 11.957402 16.7091 5.495143 -0.7889974 8.197078 -0.17228656 -5.608571 17.06172 -7.164526 -5.3298 -6.23042 8.955449 -10.70827 -2.7208204 -5.0458055 4.898465 6.1147375 10.509047 -0.047091976 17.196815 -7.277978 -6.013537 -0.011740103 5.8184786 8.61423 9.433084 9.827959 0.97594965 0.7598804 1.8552982 -6.3108444 -10.572964 5.686796 -5.044376 1.8406775 15.964559 7.0536313 -0.7706595 -1.5027357 11.830803 4.226006 19.73511 3.6847599 10.482014 -7.1425524 0.7444531 -9.812588 1.725 2.5908153 9.681222 3.8494449	11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoate(2-) is an peptide anion obtained by deprotonation of the carboxylic acid groups and protonation of the amino group of 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoic acid; major species at pH 7.3. It is a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of an 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoic acid.
46931180	4.783401 14.126427 5.3817434 -14.53298 6.021525 -20.611607 -2.6507335 12.265144 -4.5822086 7.6180573 10.3346815 -20.084919 -3.1194773 -2.0092564 -1.9966192 -7.5917416 -1.3571422 6.937205 -29.334162 4.577633 -16.147797 -15.904633 -4.85974 -28.05921 -10.209496 18.444876 2.8456678 17.30754 -10.397481 -13.160947 3.07102 -9.298964 0.18888077 16.587912 21.780674 11.521639 -11.770331 31.976965 -4.675238 14.418621 -11.515555 -17.520788 -3.6595569 -5.0952106 -22.899378 0.1018759 -5.3644853 9.849818 -2.1899252 22.434044 18.819626 6.6284966 16.0412 11.138148 18.725424 -14.805511 2.537793 2.2465262 -1.6762109 -8.031799 -0.8002356 -25.891035 6.4653597 28.474308 8.966494 1.4084618 -0.21527451 -0.6879673 4.517964 -6.840857 -0.85921025 -1.5311419 -14.670113 14.913963 -3.6228545 -0.7657712 -9.464459 16.161156 1.8938824 3.7595897 -17.746964 -9.0110855 -1.0892979 15.018012 5.411066 -2.0827374 14.062741 7.7919545 27.621891 -12.709897 4.812544 11.186802 10.872233 -1.4479904 1.6086516 -2.1935034 8.864033 0.68741566 11.764016 14.571515 16.147013 11.852574 -16.734627 -2.0094302 -11.709113 9.845255 3.3039737 6.4762087 8.50436 20.564083 -14.71966 13.078665 -13.394692 -3.3127704 10.7223625 -7.48306 -4.8568535 10.106272 17.478441 22.155535 27.159433 9.5264435 -23.876228 -2.4265168 9.4504175 -35.240253 21.408802 25.867939 -3.444548 16.882725 22.944178 -10.015916 -13.073394 15.4123745 24.816294 -4.6904826 13.12647 3.1348011 33.81344 3.5343645 -15.893112 2.3440688 3.420728 11.463737 32.724876 -31.795872 -13.596917 29.485008 -22.719257 4.382217 13.53433 1.7305369 -18.755981 7.7713065 -11.709959 10.351974 22.174417 25.549416 37.370365 -4.312069 -26.52481 5.09066 -18.013367 -14.623824 17.476164 1.0310191 26.222992 20.158768 -14.213506 13.563315 12.736675 24.330305 1.1390347 -0.2299477 -6.142405 -1.405164 33.270725 16.239502 -26.038883 -26.604753 -2.8417618 3.1747725 -13.721216 3.844964 16.099798 7.291672 0.64690363 -3.4512796 12.097768 17.229158 8.537036 28.168394 -4.801675 -0.36550093 -1.3627856 7.028311 1.7480711 14.8042 8.984882 2.4956944 -13.849671 -3.2215106 10.844151 12.735797 6.8424845 -14.748912 0.3301619 2.1862795 1.8474008 6.745434 -5.4643536 -2.652477 6.6573615 -17.348253 -2.8080268 3.0328798 -16.941248 -0.7849674 21.051897 -10.8571005 -8.750111 8.067352 -9.605599 13.273961 -36.33276 -2.3315756 -14.490245 1.2217973 -11.076169 16.421576 -0.013262287 5.0333724 -12.252102 -6.4109898 -0.29340193 0.3389575 27.804382 1.2838221 -13.029349 1.1566303 -3.3864763 -7.8981547 5.9422016 -5.940779 13.603509 7.8156 4.212938 -9.769741 -7.926762 13.121073 13.173033 -0.9055907 -4.428974 8.665262 6.0550427 -1.0610251 10.352645 -22.834848 -16.604145 -5.1300507 -0.26743937 -13.015197 -0.06511104 -8.4447775 13.637128 -2.1360028 5.0989914 -12.023591 19.471336 -7.8349586 -10.290683 -6.292738 2.6755624 1.8900774 9.855829 29.01756 -10.473537 -14.619238 17.505793 -5.232746 -7.0427475 -5.8828254 -6.376263 -5.487744 22.640078 2.9963946 1.0419716 -3.6907082 16.851755 11.542569 17.881605 0.30724144 20.333454 -1.9655056 7.7007327 -21.66924 8.939879 -2.0057628 13.70053 12.3562155	Ins-1-P-Cer(d18:0/24:0) is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-tetracosanoylsphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/24:0)(1-).
4138313	-3.6530297 5.351975 -5.6043043 -3.1025622 2.784875 -10.445882 -10.617244 3.3000686 -8.780907 6.571392 8.408364 -8.639172 1.3723489 6.526657 7.1082387 -3.0076823 1.5830153 -0.38518214 -12.5612545 5.03702 -8.370316 -0.38511235 1.2606244 -6.982406 1.8101102 -2.7833784 -1.02715 6.749668 -5.3548255 -7.837165 -4.7368073 -0.49589494 1.6577863 3.834691 -3.9072368 6.6495805 1.5656673 3.3310208 0.4552285 0.13899991 -4.432826 3.3712997 2.1089647 -1.116248 -3.774179 -3.758456 12.036962 -7.2799644 -6.05757 4.983792 9.212823 2.906434 5.230755 3.7738495 -1.8667679 -0.89301425 -7.363981 -3.812182 -7.7859726 0.16817291 4.8140044 0.4371704 -0.8368546 -1.2575258 -3.1463602 4.5651813 0.41948867 1.5129882 -2.554313 3.1717112 2.3274107 0.47078788 -3.2669096 2.6425915 -3.8433113 -2.853776 -5.860515 5.466048 10.122885 10.992935 4.365316 -6.9515533 -1.0801303 2.5037112 -4.697905 -2.4489257 0.70583785 -0.9781984 9.1107645 -0.6324491 -0.010265011 -8.379977 -4.8153005 2.7222285 2.2422667 2.6405234 4.5704913 -4.3168917 -9.338493 2.4565496 -7.755047 -1.5693157 -7.767872 -1.4083285 6.2191224 -0.43931657 0.34936863 -7.492098 3.4712172 2.8920603 -10.498425 -2.4523375 -4.969385 -4.5348115 7.2123303 -3.3302946 6.521091 1.8350782 -2.1090689 9.122958 2.6311512 -4.2783046 -5.911322 -5.8406763 12.468982 -4.478114 4.6935906 7.334384 2.5279443 2.9816232 6.60193 -0.3782991 -6.2368007 2.6790218 2.5648322 0.7004084 -3.144566 -12.033539 -0.63687646 5.0220146 -4.39481 -1.2900004 1.4991652 2.0309792 15.448891 -5.0549603 -4.155782 3.021227 -7.413447 -0.01675073 14.075126 -10.636222 -9.669772 -0.13535465 -1.1215913 -1.3208116 2.887394 -1.829946 0.46643937 -6.595687 0.3373934 -2.1123145 -7.333285 0.43582898 8.8318405 -3.3337288 11.777662 3.3482814 -5.13784 -6.8031354 1.7948756 -3.027049 8.620335 -1.1673812 5.975874 -3.4720948 8.66209 0.5118377 -9.32917 -1.2396866 10.319549 3.4215217 -5.6950855 -2.0750794 4.1396327 4.3586354 -9.110398 4.222905 -1.8479784 -0.7565867 11.687115 -2.528956 1.1085114 -2.2336445 -9.073399 -4.3308086 4.968119 1.0222212 -0.93109864 -3.6124763 -0.6484149 -18.187855 3.356778 4.5801125 3.0353541 3.498265 1.4463031 -2.804175 10.993983 5.4352026 -5.6958995 12.603417 2.3603332 4.3664813 6.8443303 2.0627708 -2.9199183 4.1048965 -2.4917872 -5.557084 1.3333846 -13.342664 -8.865068 -4.1195803 -7.5491586 1.2538242 11.521832 -3.483669 3.692038 -3.492253 1.5546064 13.709956 2.4463613 -1.4214251 -4.228445 1.4660895 -4.958094 0.19670904 1.8521762 -2.3754027 1.9206948 -8.332353 -3.3577766 1.0655601 -3.600336 -2.9205325 8.565376 -2.9467292 -4.6810894 5.797281 -0.20784026 9.40073 7.688545 -1.2207581 -9.25666 0.7683847 3.751696 -4.3303924 1.5493636 -7.3789625 0.14692844 -4.0564156 -4.95404 5.16607 -9.719651 -2.7192922 -4.4436507 4.8971295 -0.5399009 7.7953734 1.9030569 -2.5758047 1.6092046 13.201084 13.306327 -8.132618 5.088065 8.143055 4.723185 0.08334006 -10.6814165 -12.3731785 -5.796432 10.021002 8.853675 -5.0216694 9.776555 -2.534058 5.845129 -0.47005907 3.5636082 -0.2407977 8.980233 -2.7089348 3.1247225 -3.6328027 1.3022429 3.509228 3.0916073 4.7253428	3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonic acid. It is a conjugate base of a 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonic acid.
734306	-1.2676308 2.1204174 -1.3781618 -3.4930816 -1.259033 -4.371267 -2.3982487 1.4017777 -0.3033572 1.39959 4.1996527 -3.2847464 1.8618329 2.834476 2.455187 -2.0222218 2.0530958 -1.6526167 -6.009468 2.4661996 -1.0699484 -4.0141163 -0.41537124 -3.6191301 0.008843811 -1.9137818 1.3621596 5.3726196 -1.4281441 -4.2523456 0.70749015 -1.5111619 1.4546146 3.0582662 0.5932554 3.8251815 0.6255205 2.940491 1.5713174 0.49887925 -0.712093 3.953574 0.8278421 -4.2088223 -0.33419216 -1.5758414 3.5559797 -1.253682 0.66619235 4.427919 4.7808022 -1.3183198 2.515886 3.0063145 1.7927248 -0.7054434 -0.7395749 -1.2461492 -2.1132715 -0.7654354 0.12348886 6.891787e-05 0.21269533 1.477948 -3.1410582 2.5355594 1.7749425 -0.33719158 -0.07256994 1.2114067 2.2328098 1.6822728 -4.119815 0.40564817 -2.6640155 -0.5220336 -5.4265976 2.4629579 4.5927787 4.1644645 -1.7730763 -2.366641 -0.8940827 1.6966736 1.400841 -2.0807326 -0.27083805 -1.3214227 4.814616 -1.2075922 -2.8470948 -1.6542423 -0.25719854 2.9088058 0.72405756 0.9448771 3.592125 0.08242255 -2.4940572 -0.76861066 0.62939835 -3.7794516 -3.653701 -1.4119613 -0.20574068 0.13087255 -1.8644087 -4.7437897 1.1612877 2.5716558 -2.9050508 -1.5969343 -3.3946407 -0.94521266 3.0902658 -2.5522995 2.4673076 2.9977844 0.21919343 4.2556686 0.9686641 -0.62662375 0.078941524 -1.521522 4.1152377 -5.626411 5.889392 4.0993853 -1.212462 2.7282937 3.3192685 1.3928599 -6.9957085 3.5669267 4.2286587 1.8702444 -1.8047466 -1.2835264 5.824044 5.616112 -2.2051334 -1.9364529 -2.79487 1.9062657 6.0187235 -7.8552046 -1.4604223 1.9087112 -4.2778893 0.5609193 2.3599727 -1.5835407 -7.4866414 1.9235444 1.0915971 -0.8336541 2.8717916 0.77511233 3.299493 -4.43571 -4.733107 -0.2293759 -3.2141333 -2.8905602 2.9111578 -2.1196768 5.134508 5.0900636 -4.7162333 -0.987145 1.3452129 2.5013485 3.381749 1.520078 0.8359317 -2.5184057 4.499813 4.8707204 -3.5168176 -1.5751207 3.3585193 0.07419681 -3.5719442 0.97098637 0.7467095 0.3675907 -4.99584 2.60858 -1.0637684 1.0430479 3.6372569 0.36638004 1.1950045 -0.9104519 -1.0194812 -1.521652 2.382243 0.021242157 0.45905352 -0.16367522 -0.91673166 -3.7739754 1.0038341 2.9065108 -1.5650585 0.64566827 1.0133187 0.22124928 3.098881 2.9468043 -1.0630755 2.9199507 0.29828873 -0.055403724 2.5646021 1.9533004 -2.0261745 1.4353586 0.83934057 0.29808182 1.3113655 -0.73631203 -6.1247363 0.18526655 -3.650595 1.1267271 3.7782855 0.06601113 -0.032556787 -0.45522985 1.1587949 6.002483 -0.76608354 -3.5088596 -0.28787792 2.0573997 -0.6550824 -0.19775479 -1.3944197 -0.997871 1.3279536 0.6597302 -0.8807406 -0.9083046 -0.5958317 -1.7679231 2.4441004 0.72237235 -3.0119238 0.97203326 0.687551 3.503782 2.5602233 -0.39140105 -3.2554803 -0.4219316 1.7789342 -1.2590106 1.1390915 -2.9390304 0.1474533 -2.8527763 -2.2890193 1.1315777 -4.0752907 1.5174979 -1.3386756 2.0064516 1.4838878 0.8111016 0.80635864 -1.97641 1.7854878 5.9007187 4.5155377 -3.8990111 0.94038844 2.8182678 1.9111295 0.98936987 -6.415945 -2.1161125 -1.6310601 3.1251745 3.0349586 -2.4908218 2.8520334 -0.19594386 3.7455766 -0.20039667 4.024153 -0.03545897 4.71249 -2.8876784 0.262823 -5.5007305 -0.07976019 0.774245 1.2295929 2.5140984	2-(acetylamino)-4-methylphenyl acetate is an acetate ester that is phenyl acetate substituted by an acetylamino group at position 2 and a methyl group at position 4. It has a role as a human urinary metabolite. It is a member of acetamides, a member of toluenes and a member of phenyl acetates.
78357807	-6.028589 7.9899993 -6.7165546 -5.8196726 3.057806 -9.326526 -10.981853 7.2003417 -7.102313 7.232568 12.719291 -12.588983 1.6591957 15.421987 10.338677 -6.37732 7.1490607 -1.4994385 -20.011509 11.157675 -10.3493 -5.0487323 -2.7436755 -11.673971 -2.6340466 0.053181708 -0.55249685 12.4253025 -3.9340718 -12.728276 1.4227417 1.1688335 0.5885396 12.721155 5.325383 7.837534 0.7178623 12.248388 0.78500366 -2.9399965 -2.3967412 2.4122162 1.0210913 -6.123365 -3.4977503 -3.5847034 11.903513 -10.273279 1.4132981 8.682922 9.511826 -3.3398256 10.566226 7.509724 -0.5993583 1.0354747 -3.2746615 -2.9286237 -9.4227085 -4.4326954 -2.33133 1.2874666 1.417752 8.901945 -7.6376457 2.1428506 -0.11655368 -0.9986725 -1.4869678 2.9146554 2.019669 0.1222885 -8.913952 2.859231 -6.8076267 -0.41500303 -9.66981 11.2401285 15.781881 15.997565 -0.27659124 -4.470018 -0.5967248 6.2675495 0.42096063 -1.1533476 -0.11093123 -1.4275845 13.2222805 -4.361529 -6.9725432 -4.7578998 -3.0005076 2.66097 1.8272308 2.823069 1.7618487 -2.423068 -2.4156306 3.4391086 -4.664987 -8.625235 -9.581969 -0.81462455 1.188344 3.5146964 0.66054255 -9.941549 -0.14720699 6.396838 -13.089342 -4.0387306 -11.250665 -8.128709 8.413978 -6.861267 4.3850155 9.093858 -0.5197988 14.367583 9.69492 -2.5891614 -7.019847 -1.7871969 15.649064 -14.314643 17.541283 7.256237 -2.871517 6.7379856 12.558423 -3.695973 -17.315092 9.343867 13.194141 3.9554996 -1.287372 -10.253742 7.805832 10.090497 -9.329349 -2.4344757 -1.8985866 4.312185 13.718923 -11.292739 -5.193105 5.9392657 -14.156589 2.5379689 14.111728 -9.044951 -18.192074 6.0570583 -2.2104018 -5.759339 4.79025 0.118731186 7.6201243 -12.71335 -4.9636674 -0.8330558 -15.350484 -1.8402174 8.858177 -6.977126 16.242556 11.308681 -5.014648 -2.5782094 2.7417028 -1.5228562 12.128833 0.49273017 6.700211 -7.373509 8.892261 5.062726 -11.6098175 -0.4025357 11.260891 0.7107396 -5.270401 -0.33159035 9.938189 -1.59094 -12.137374 9.017835 -3.6452048 1.1229663 16.26233 -2.0467756 -0.027513199 -0.60203844 -2.9922702 -5.312709 3.5161471 -2.937048 0.93159324 0.64210564 6.084605 -14.81604 5.775484 3.6990666 -1.0448179 3.691052 0.36389303 -0.6888535 9.125633 5.9042873 -4.6263533 14.403229 6.6976523 4.9382787 10.471839 5.438317 -2.4477599 6.2063837 -5.0276136 -2.3293426 1.8880799 -13.423282 -12.8099375 -1.7028142 -11.772512 -0.20269546 10.99199 -4.8113403 3.4718196 -4.0406923 -0.057986617 14.519484 1.0850908 -7.1708493 -1.2175134 5.597666 -1.8698134 -0.5708375 0.13035809 -0.50728834 2.4014406 -7.2458344 -4.952601 -2.750247 -2.8270373 -0.6640533 8.945011 -0.21151529 -9.050876 3.2996347 4.752047 7.7600446 12.219248 1.2487462 -9.038443 -1.3477024 8.487143 -9.64842 2.5590343 -10.734818 1.9733341 -4.46394 -8.4361925 5.1818843 -9.06542 2.5358675 -0.0905 4.2149925 3.9891493 10.38491 1.280623 -5.3448963 6.2412443 15.951631 19.607365 -10.98201 3.6409388 7.5346584 4.1126122 -5.351372 -18.010403 -10.554556 -8.239037 12.451296 8.739619 -5.248954 10.4052 -3.6992633 8.631352 -1.6191994 6.829204 -2.1647773 13.90559 -6.480971 1.8548002 -11.3718605 2.282906 7.9915895 5.328464 5.0364227	Osimertinib mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of osimertinib and methanesulfonic acid. Used for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It contains an osimertinib(1+).
3082012	-1.5077646 13.345063 0.81659365 1.8679137 3.0049741 -26.735588 1.9530947 6.7393417 14.658976 4.9429755 5.6487055 -9.217047 -7.94593 13.22352 5.6315527 -5.0170484 5.786746 -4.9313884 -29.508568 16.457361 -12.191972 -16.424849 -14.439108 -6.895434 -10.809842 -0.7878121 0.33452696 10.615506 -3.7031937 -8.661309 -0.6687371 -0.81294155 4.5358386 11.734063 18.053583 3.9838603 -0.59502125 11.405258 -0.075720206 -3.8290718 -9.205565 8.066411 -1.201492 -2.2146966 -10.637527 -0.20392989 4.372654 3.803117 -1.1597296 15.819557 13.929916 -2.7010455 10.927314 7.088512 14.116256 -2.5017958 -6.27402 3.4133615 -8.855087 -5.918079 5.08704 -6.2153287 5.017132 8.662019 -9.814925 2.6467426 4.4952426 4.6441355 4.9567757 -4.4175954 3.9269922 5.531966 -13.9237 5.976286 -1.138888 -5.034282 -20.774942 14.866166 3.5792856 6.9978523 -6.8599596 -11.360006 -2.7234418 4.200561 0.8740882 -3.521919 10.491974 5.764696 11.567724 -6.6593833 -2.614619 -2.2276578 1.7579067 5.17231 -5.2116723 -2.178674 14.73233 -2.1872058 1.8672415 -2.055663 6.165626 3.759836 -18.096735 -1.3417214 7.8391485 0.69135964 0.44929045 -2.64953 3.6706114 11.6757965 -14.53288 -0.11153114 -0.16473842 -2.272612 16.787224 -6.518143 -2.1523623 2.9467459 11.324939 11.650457 13.068392 1.7374243 -20.918388 -5.89472 11.189102 -19.364033 23.589724 10.537961 -7.3264356 14.683563 4.845051 4.7720776 -16.55614 19.205149 26.440622 2.8348758 12.266261 -1.726226 19.190815 18.04369 -4.385906 -2.877082 2.997868 7.34564 28.925667 -9.305738 -7.238063 22.95107 -15.229048 1.7970511 14.460766 1.6898441 -17.816257 0.16546738 -0.8295368 7.345003 21.046696 12.555374 20.153343 -7.5054502 -15.929535 0.9828514 -20.007051 -1.0398456 6.085924 -8.642885 32.64413 7.646608 -15.436851 -3.0721333 11.338685 11.770021 12.962021 -4.8260016 -2.5559444 -2.2233038 20.569918 12.915042 1.6669335 2.1427698 -8.12021 3.896594 -10.333752 -0.24395023 6.7525563 -2.8886495 1.964614 -6.526116 3.5760772 -4.5064564 12.605121 7.9703693 6.714997 3.2314334 -2.5618882 7.475968 6.450404 -2.293773 -4.282177 0.32973927 -5.776459 -9.491735 10.435175 16.177408 8.831225 5.1794863 0.05529414 -2.1032996 5.298217 12.586143 3.134338 -0.76152587 -7.130949 1.4514143 -2.5423546 8.698481 -2.165898 2.730889 6.1152797 -5.8280916 -6.3320813 -7.8253517 -6.146475 7.7657137 -6.476599 -12.617528 -9.172743 2.6911356 4.5117593 0.8057508 0.5857713 8.686469 1.2326815 3.1821985 -5.200111 -1.2728238 13.912702 -1.4477248 -13.6734295 -7.1371813 0.9018027 -4.4953866 -4.041368 -3.4020197 8.687048 -0.58362854 4.2568884 -8.369966 -3.3623385 -2.752187 7.3062863 6.9315543 -0.65411884 4.20172 1.9924595 10.203692 -0.30089423 -18.20418 -6.3326817 2.506984 -5.696634 -6.1388683 -0.24462554 -0.13141772 1.1562366 -7.23654 5.8012686 4.8688617 6.696163 -1.6355546 2.471487 1.7116559 4.115833 -0.38335514 19.747385 12.897278 -0.388474 -11.185793 5.6246953 4.922893 -0.3288619 -7.2063017 -3.8254325 3.0089478 12.008242 -14.046942 -2.307866 -6.7251687 13.225432 1.5659274 7.1176877 -10.01501 20.491394 -6.33648 3.404572 -14.319448 -6.39242 -1.7683723 9.155078 7.073939	UDP-N-acetyl-alpha-D-galactosamine 4-sulfate is a UDP-N-acetyl-D-galactosamine 4-sulfate in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine 4-sulfate(3-).
50909852	12.131407 41.28707 18.349667 -34.773598 1.6565695 -62.595013 -8.44359 27.157984 -0.11428803 21.32553 27.588348 -41.931923 -14.604714 -5.1130023 -3.0836406 -20.70357 5.119727 8.627852 -80.16169 26.053951 -42.81064 -53.14069 -23.474499 -59.633026 -28.226854 33.38185 11.913189 48.314007 -23.123001 -36.64543 8.898571 -34.07157 -6.4069114 41.542164 59.38726 23.150215 -26.246614 77.03528 -10.3436775 31.13134 -38.71788 -18.634815 -0.08476768 -12.553024 -49.598316 -3.23382 -10.873151 25.182787 -13.604557 61.141663 51.63977 7.484843 40.586567 26.174599 45.308548 -23.46307 6.0721107 15.806524 -12.0189495 -16.893774 8.527754 -58.937603 11.442686 68.748184 11.919268 2.411932 15.6810665 -0.18973613 19.392826 -19.462936 -2.8623734 5.57849 -46.583965 30.568876 -10.41817 -5.5053945 -38.532463 44.875263 5.9286494 17.705067 -50.90848 -27.855661 -8.04164 29.260273 22.561666 -14.900303 34.88904 24.069342 67.30398 -23.9502 8.737051 22.351473 15.129055 4.67002 -6.1040144 -0.02613166 29.645988 -2.3833456 17.762894 16.569548 44.467365 15.575773 -47.771107 -12.110752 -21.056671 22.201538 -0.6264941 3.1090956 13.634429 52.784233 -37.448322 23.534752 -25.685602 -4.0038276 41.332573 -14.799052 -16.474136 22.639519 48.23213 43.685978 60.081993 18.212591 -59.36546 -13.034966 29.982962 -89.28827 61.481964 66.92294 -15.697239 40.00823 47.67625 -13.325653 -50.085976 52.199566 72.048904 -5.208988 27.101921 5.805421 87.83858 22.905483 -36.84784 -0.4719493 1.5921289 32.129013 85.09365 -79.15544 -25.744522 74.58353 -46.52149 10.4254055 24.734138 14.512777 -50.74685 12.010469 -14.371949 28.64037 64.970055 65.68859 90.41563 -11.958443 -73.3254 7.5510178 -43.61801 -31.675676 34.615524 -10.425055 80.48909 44.18659 -48.681965 29.24254 32.330162 57.606544 12.589147 -2.0595758 -18.425047 -0.6898651 86.05191 52.289455 -47.671616 -57.382973 -11.114644 6.1171193 -42.551334 10.9759245 31.008951 12.35504 -7.3331914 -4.775587 36.10381 36.824234 27.656471 68.55848 -2.829865 10.198633 -4.387277 16.735954 19.558304 28.55567 19.40682 7.985876 -33.423996 -7.320542 29.79123 45.83281 23.71245 -27.199007 7.5857167 0.94312483 7.6572533 28.744581 -6.776484 -12.094003 2.7601695 -36.635815 -8.698963 10.331308 -34.548435 -10.159724 48.9091 -18.963242 -15.990249 21.944141 -25.037956 43.476063 -86.207016 -12.975808 -36.294655 15.130137 -23.723837 37.963978 4.404458 19.913939 -17.509956 -22.48422 10.440457 2.2677798 69.47292 -0.72382265 -45.021008 -13.94428 -1.3263568 -11.34816 10.766342 -17.146849 39.9449 9.653151 7.6714597 -19.452633 -23.426607 20.278143 37.23969 5.177732 -16.776022 17.257164 13.706035 6.679695 27.146816 -56.37581 -31.348726 -6.6301208 -4.7719717 -34.001072 8.837911 -20.489628 32.912518 -8.647138 11.49172 -15.181161 51.054943 -22.152319 -12.858285 -8.845999 8.590642 9.839423 41.861942 65.3234 -18.403498 -37.788895 35.577282 -3.7449684 -18.308523 -10.484078 -11.810137 -4.256077 51.842216 -2.6974852 -4.8948784 -15.626344 40.833405 16.361725 50.285538 -6.974178 64.19766 -12.755714 16.908379 -70.03458 9.125936 -10.166224 34.715107 35.98107	Heptosyl-(KDO)2-lipid A(6-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3. It is a conjugate base of a heptosyl-(KDO)2-lipid A.
165559	-4.175491 5.21103 0.72888994 -2.7669353 0.47477198 -16.189417 -3.9855826 2.4735415 6.010552 2.0105906 7.8353796 -11.414274 -3.7360847 15.667202 10.342754 -0.48572296 8.1249695 -2.9448707 -22.899824 9.749872 -6.307128 -12.736003 -2.7477963 -7.5843043 -1.5191547 0.97687674 -0.7901982 10.031966 -2.393702 -4.4193993 0.25656614 -0.8327825 6.3597355 7.769219 7.860521 4.712605 -2.4007232 6.1135626 2.8346658 -2.6878393 -6.1470127 1.6391269 -2.9174829 -7.5731153 2.8743093 -1.3045849 8.719094 -1.6599638 3.3880873 17.148396 8.636816 -0.96506596 6.565156 4.605634 4.1598616 3.517168 -9.321736 0.23409215 -3.7480478 -2.0601103 -2.9495666 -6.7113976 -2.160632 2.6083212 -2.4193668 -2.049734 3.4192963 4.229795 -3.2245655 2.3190575 5.940444 -0.5362953 -3.499083 2.5816398 -3.0911226 -7.695784 -13.502274 16.77138 8.387957 8.559402 -1.8720094 -8.325906 -1.6651533 0.939862 3.7029517 -1.2004576 3.0809171 -1.5090854 13.905525 -6.501684 -1.9816515 -8.290798 -1.548734 -0.22812451 2.950556 -0.96226275 5.1611013 2.4116268 -4.97274 -0.29546154 3.9543896 -8.68965 -13.520361 -2.3073304 9.813035 3.165329 -1.2354996 -2.0055296 3.9165082 -1.1960756 -8.166441 0.9898777 0.23170877 -1.0958643 14.173505 -8.052441 -2.3744748 -1.2369993 7.6554484 11.249371 9.838635 1.4677093 -11.323551 -4.967575 10.599071 -14.18226 10.695028 8.973398 -11.391959 4.674779 1.128658 2.7833285 -12.8508625 4.49881 21.01692 9.30235 0.3510938 -6.2514358 10.6778755 14.0398 -8.157731 -2.6676214 -0.3442232 6.960583 19.887081 -9.9316635 -5.6774216 6.2284093 -11.646646 1.4429502 13.956757 -1.9029996 -19.510986 4.340518 -4.792966 6.8003607 14.383962 5.0334735 6.1191297 -9.925857 -8.81149 1.6629715 -5.200676 -3.6719975 13.166491 -4.410407 22.874846 6.8052306 -4.3423557 -4.8160033 2.6660326 6.705417 10.237176 -5.0469656 0.87604207 0.0692639 9.743244 5.675673 -4.808819 4.507643 -1.377836 -2.3767412 -14.291813 -3.9404273 4.3241954 -4.4168086 -3.9019136 0.9548456 0.68099725 1.1236403 7.7628284 1.2661585 2.295527 4.279135 -8.08586 2.684731 4.632221 -2.144161 -1.5840971 -2.3455472 2.7601886 -8.784873 5.3530245 7.833987 -0.08412372 -1.252639 -3.7705724 -2.2781024 4.107702 4.643545 -0.9123138 6.368904 -3.3846126 -1.5915407 2.1260467 3.4745605 -1.8641788 6.0291677 1.1764723 -7.084059 0.9612512 -9.407797 -5.312784 1.9657058 -7.1308093 -5.984061 4.3341146 -3.108708 4.3941884 -5.694216 4.3636184 9.902639 5.2090435 -1.2357849 -6.679582 -0.73152125 2.5161867 1.3297558 -5.007883 -5.688344 -0.92852837 -8.969104 -7.0031347 -0.18084607 6.9228363 -0.7951766 4.3091393 -3.7665417 -3.2311792 1.2855878 3.076842 8.452012 1.6322632 3.595425 -0.5045733 2.625669 2.321152 -12.470609 -1.3940275 -5.0985575 -2.7273996 -8.304522 -4.286065 5.365486 -7.6850753 -1.6691324 3.0157702 2.3327708 4.478923 5.022876 4.763006 -2.4313173 -0.9445993 12.588946 16.072094 4.98639 4.8734574 2.4005785 6.020767 1.2397515 -8.618462 -8.864343 -4.222594 6.0445175 11.675076 -9.317044 0.50499564 -2.5274363 13.258924 4.4540186 1.1641101 -1.2409145 14.051633 -2.7638817 5.0667315 -9.952618 2.1408913 -5.033576 5.7667704 5.0827136	Delphinidin 3-O-beta-D-glucoside betaine is an oxonium betaine obtained by deprotonation of the 5 position of delfinidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a delphinidin 3-O-beta-D-glucoside.
45267913	1.8610538 3.0324404 -1.7973478 -1.4575565 -3.2473962 -1.2795684 -3.858826 0.057323694 -1.981872 4.1354685 5.8759193 -3.2192118 2.5964866 3.387772 2.303841 -2.0326774 4.3953657 -0.30760035 -6.710487 0.51264405 0.15883708 -3.1513748 -2.9287095 -1.8459435 -4.29249 -0.106833056 0.47854146 5.978818 -0.68814623 -4.4370046 -0.20157878 1.0285751 0.4165752 3.3007412 6.502043 2.4006703 0.21110481 0.350662 2.3919687 -1.684013 1.2448933 0.72360134 1.632529 -2.9062111 -1.2895236 1.6680738 0.6652732 -1.0860999 -0.56648034 -0.29506674 3.2791228 -2.2430758 1.5699291 2.515056 -0.10043788 2.2794995 -1.3739419 0.40147206 -1.4733113 -2.85252 3.4753635 -1.0072421 0.12063158 5.710698 -3.180618 0.5049066 1.4096911 1.92646 0.17238824 -1.5697693 1.635886 1.4222924 -6.0822864 -2.618592 0.1827375 -0.32173023 -2.2442737 4.132873 4.042828 2.864627 -1.1509567 -0.71505684 -0.12951142 5.9989223 0.6790062 -1.4722943 -0.38626513 -2.955632 4.5735154 -1.7492943 -0.22134578 -1.1334804 0.95912325 0.56634855 -1.3866239 2.8823962 0.07695353 -0.9013182 -1.8869177 -1.141753 2.3036113 -4.6959543 -2.8945568 -0.7501324 1.4666263 2.0189092 -0.15279834 -1.456033 0.23643804 2.950485 -1.8250092 1.0267674 -3.4528372 -3.6843836 2.8868427 -2.6560283 -0.80258095 1.5668052 2.5496397 5.6069126 1.7879415 -0.44497705 1.2385347 0.7161385 4.225111 -5.766704 5.907944 2.1622572 -0.52058667 4.738366 1.4967886 -0.3329047 -6.2601876 2.9529743 5.4956217 -0.059738286 0.51034135 0.35302854 7.1618032 5.1708975 -0.89244485 -1.0475768 0.72715026 3.6568272 1.9281915 -6.271859 -4.4683185 3.7177165 -3.700362 -0.889909 -2.6587048 -0.20128728 -6.5901713 1.9786108 2.406532 -2.8522372 1.4843596 3.1358752 4.2256923 -4.1913767 -2.3155966 1.6155683 -2.5127501 -1.7460611 -0.06074538 -0.73561186 3.9244783 4.8401837 -2.5385652 -0.7829882 -0.34262085 3.263588 0.65777814 0.8986414 -0.7924059 -0.4209029 1.9655147 3.0649242 0.15840746 0.9117344 -0.48880625 -0.56856143 -4.000814 -1.8349999 3.1517193 -0.07127946 -4.752894 1.6573317 0.078316584 -0.639511 5.3109236 3.607847 1.9373763 -3.0338695 2.2729533 1.680556 5.1548266 -2.3049629 2.231871 1.3113167 3.399298 0.25440675 1.680523 2.555831 -0.24633388 0.8535191 2.8411772 -3.4480753 2.4801269 0.43577316 -0.7579964 4.154853 2.4498858 -1.5975612 5.533576 0.3559258 2.634768 -0.44949293 -0.09761825 2.0647533 2.9125814 -2.7906525 -3.05639 -0.36902922 -3.6717193 -0.29208055 0.11018294 -2.0561743 1.3335856 1.6334361 -0.6777124 2.7097485 1.2020278 -2.3802083 1.5546795 0.6906626 -0.30864292 -1.6105978 -1.0134907 -5.3316135 -0.2559658 -0.7842829 -2.4801335 0.22650373 -3.7043333 -0.10376778 0.5016011 2.0656092 -2.083249 1.1630436 2.0714633 0.7516251 1.416562 1.3289399 0.17216463 0.75268364 2.7089732 -2.205387 -0.18907782 -3.27538 -2.2337222 -1.7574784 -4.618804 1.1670096 -3.331303 0.7342187 2.330012 1.5708305 3.1999128 0.38958225 -1.4020096 -0.2735566 0.25849143 4.0283985 1.0741365 -1.1007602 0.5301583 3.446656 -0.29654837 -2.082654 -5.8899865 1.5520003 -2.1701136 1.23402 1.2715591 -2.1395962 -2.401487 1.6613973 3.5403414 1.7896738 3.7079697 -0.42940307 3.4082882 0.6842425 -1.2330929 -3.7224889 0.3354685 1.4219154 1.1819121 0.95867515	Nitensidine E is an alkaloid that is 1,4,5,6-tetrahydropyrimidine substituted by an amino group at position 2 and by a methyl group and a 4-methylpenta-1,3-dien-1-yl group at position 6. Isolated from the leaves of Pterogyne nitens, it exhibits cytotoxicity against a panel of human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of guanidines, an alkaloid and a member of 1,4,5,6-tetrahydropyrimidines.
9964514	-1.1307704 3.403954 -0.055763066 -4.887434 -0.9883781 -6.605251 0.5402603 2.405451 -1.8589251 0.40453222 1.945867 -5.1187406 -0.8219656 -1.9801873 -1.7228994 -2.0115736 -0.23861542 -1.0218151 -6.7659116 3.9437127 -4.221751 -4.723289 -1.6483625 -4.3320594 -1.646135 0.85114956 2.2251675 1.3576958 -2.2291658 -4.870799 0.19082862 -2.507072 0.8529556 4.232389 2.3007333 3.8001783 -1.5181777 4.1875587 1.0120811 5.717021 -2.5616515 1.0957223 -1.2875798 -0.5018171 -5.8634753 0.6698251 -0.3386668 2.5236216 -2.2859619 4.7820034 3.3574471 2.0979795 0.26703158 2.6615496 2.9721136 0.18317151 2.0175412 1.497073 0.0033383816 -2.314113 0.08472599 -3.420818 5.094735 3.8408303 -4.9030523 3.0316424 3.781629 2.24679 -0.07355884 1.1843883 1.3155863 3.7866232 -4.0113664 -0.039008886 -2.7556517 -1.0163414 -2.8946402 0.38132817 0.2758726 3.8264005 -5.410386 -3.8199122 -1.6546495 3.6833866 3.8442419 -3.0640645 -0.4874539 3.8369455 3.467372 0.46875638 -0.7983694 -0.020833898 -1.1499552 3.63065 -0.2838475 1.4603944 0.7455175 -0.9800508 -2.9648514 0.38501316 2.3759508 0.85926074 -3.0613115 -3.59788 -0.74875546 -2.3546445 -2.515309 1.5027521 -0.81857955 2.1523297 -3.086937 -2.4127226 -3.4710114 0.0715473 1.0107567 -1.8010509 1.327811 3.7507696 1.5541064 3.5757568 1.1568973 0.10939686 -4.545687 -1.5807652 1.626737 -2.9739797 5.81434 6.294028 -1.8101678 0.58280057 5.0441732 1.5600902 -3.8077064 4.0010123 5.1212716 -0.643624 -1.6831567 -0.3336953 9.630247 -0.13499275 -1.4322504 -0.93896097 1.1209335 3.8478394 7.5310206 -6.8900514 -2.4587698 4.3641148 -3.317783 1.116697 2.2866745 -0.6938511 -4.0590243 1.5393001 -0.2400572 1.7133878 6.169833 3.3686843 5.016408 -1.7737153 -6.2051096 -0.025483858 -1.822824 -3.3780756 0.88009953 -4.9150295 8.971773 2.1005201 -2.6519186 0.9479325 -0.52847654 3.1846406 3.0651946 0.33477342 -0.7869037 -0.6783645 9.171348 5.94687 -5.420254 -6.5905595 2.8621435 -2.9204037 -4.895588 2.0165203 4.0447836 2.402172 -1.7977889 -0.052097596 3.2138374 2.8032882 5.8711405 4.588922 2.3955278 -2.6083384 -1.8085508 1.756618 2.9304593 2.0345907 1.3900894 -2.000141 -4.319826 -1.8221533 1.4157487 3.502601 -0.24041617 -1.4123714 3.05288 1.3050739 3.260275 3.2358162 1.7098968 1.0510536 0.24841534 -0.7438734 2.516839 1.315032 -4.7877207 -0.6116588 4.2214518 -0.14458837 -0.8938491 3.2271354 -3.0938184 4.22804 -6.284696 0.2729571 -2.863869 3.0279672 -4.155664 2.9672847 0.8078812 2.4313006 -4.5039206 -1.7973292 0.95971894 1.3002516 3.140469 0.2360464 -2.5341449 -0.68578374 1.9627403 0.105415925 -0.5402624 -0.36268142 2.2895777 -3.1623619 -1.2522167 -0.86585903 -3.1356497 0.80272293 5.4045453 2.4696703 -1.8691336 2.113767 -1.5361627 -0.3333482 5.139713 -3.5188131 1.2903851 0.101136416 0.16908754 -5.015927 0.20425662 -0.3426119 0.88741076 0.44509518 3.5954564 1.4792438 3.8136575 -3.097319 -1.7515576 1.2420173 2.3267434 3.1352897 4.79957 0.6038062 -1.8475025 -1.2626538 -1.9866412 -1.1963317 -4.0116777 0.24669191 1.2132102 0.9335202 4.4690986 -1.6565337 1.0756897 1.0225198 3.010368 -1.2014271 7.0270233 -2.8635433 4.174376 -3.0480635 -1.2242655 -5.3241053 0.14043763 -0.39062336 4.551421 2.6672065	Asp-Ser is a dipeptide composed of L-aspartic acid and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-serine.
49831806	-1.5329355 3.4612684 -0.55690956 -5.819602 3.1252382 -7.854922 -4.523794 4.971164 -4.5351458 2.688653 5.11699 -9.149689 2.1483598 7.2273326 4.6682734 -1.4681299 1.923052 2.5096512 -8.988859 3.1363468 -6.0701013 -5.367767 -0.0013519675 -10.523893 1.3932623 1.7347513 1.0231382 8.484613 -4.887258 -2.655036 -1.1688789 -2.272446 1.8418792 3.5486147 1.0408055 5.038494 0.7717784 4.4153976 -1.5395973 1.1280384 -3.0065992 -1.5827055 2.18649 -4.8969254 -3.7580001 -1.9483417 6.0510383 -1.5114263 -0.05037362 7.725613 5.661516 2.718393 2.62051 3.5370555 -1.5950154 -1.0946382 -3.773548 -3.8692067 -1.959505 -1.0724565 -3.589604 -5.034105 0.2028022 4.2486954 2.051647 0.2075156 -0.6145239 -0.9714104 -0.7555535 2.9991837 2.0558083 0.68919533 -1.4460032 3.7075312 -3.0324082 -3.0235367 -3.926522 7.7329235 5.887412 5.8866863 -0.5426898 -3.4633381 1.550149 -0.3524779 0.31882137 -2.031439 2.9872139 -0.6704322 9.9546795 -2.9872012 0.090204716 -3.5676157 0.70031077 -0.98825 2.075665 0.77397496 -0.13270837 0.20527726 -5.8166194 1.9260918 1.6257858 -2.0845947 -7.368502 -3.8963664 3.2801623 2.713268 -0.86914116 -2.137005 2.415365 1.678809 -4.9253993 -2.684116 -5.8981676 -1.445812 6.2647085 -5.0230827 3.7649002 0.13955313 2.4303908 7.7021623 4.469265 1.8746481 -7.6422825 -1.8205 7.0356746 -8.020748 3.847664 8.947352 -1.941202 1.3450321 6.625749 0.02529864 -6.913597 -0.3032552 7.9883704 2.5318587 -2.2912848 -2.321939 7.5731807 2.4126723 -5.1221795 -0.37703526 0.32766244 4.9837055 10.825579 -10.311522 -1.6488127 2.387204 -8.038108 3.3944476 8.759929 -4.4892664 -12.207664 2.6076016 -4.50171 2.824985 5.8133554 4.0001445 2.9053729 -5.610369 -3.7377794 0.75620675 -1.7938042 -5.545236 7.7760963 -1.664543 10.79414 3.8737507 -2.414729 -1.8537115 0.12033093 3.5259056 5.029993 -0.98639625 1.0406593 -2.9884858 7.6545844 0.93752223 -9.085493 -3.150429 7.3034277 -1.7605062 -8.962728 -1.8099102 6.2176604 0.8263419 -5.1181946 2.0925207 0.5264989 4.298987 6.9655313 2.666984 -1.6707876 -1.5545038 -5.6390276 0.6377815 2.86187 1.3317081 0.5430948 -1.543194 -1.3219361 -8.420067 2.633682 2.6131666 0.22510985 -3.1167018 -0.49360225 -1.5251881 5.9433823 2.6194913 -1.3314878 5.5186095 1.9766111 -2.5930243 1.8844385 0.20469317 -4.961102 2.3258035 2.3313303 -5.721132 1.0382488 -6.10782 -5.9898915 0.02768594 -11.420736 0.2808504 3.6112552 -0.49098206 -2.0629344 -1.8267931 2.4781692 7.6140633 0.21020943 -3.726088 -1.9240139 -0.13818185 1.4459975 1.0331577 0.15200031 -1.2667142 0.41582647 -4.4288197 -1.6793095 -1.1141038 3.6830075 -1.5350193 1.4304634 -1.3878942 -3.6178875 3.9840846 3.3899782 6.2063684 1.424238 2.150575 -4.01294 -1.810767 4.607852 -6.7449594 -1.7288694 -5.023806 0.37839618 -4.9392695 -4.6897297 2.151703 -4.246044 0.0909694 0.5470786 -0.61820805 3.4536252 3.1478195 1.0367255 -2.1529427 -1.1466024 7.534721 9.301381 -0.26202005 2.0095046 3.5430017 2.690632 -0.7689192 -7.5013237 -7.0691147 -4.4952793 4.379933 7.521254 -3.0749776 3.7943077 -0.45355627 7.429036 1.4527308 2.7404463 1.8437079 6.818346 -1.8656929 1.1625981 -6.423222 4.001362 -2.3499315 2.8051891 4.731366	(+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol is a diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.
10258	-3.3289545 2.9133332 -1.3945038 0.759054 2.1629517 -7.600007 -3.6537838 1.0104939 -1.1986632 0.8036316 3.2899575 -2.8156528 0.21028581 5.356649 4.8385873 -1.9088826 0.98275506 0.77474296 -7.472416 5.216787 -4.1016865 -1.271164 0.47849756 -3.567096 -0.35497573 -2.0749125 -1.2267653 4.3546934 -3.5431516 -1.1595349 -2.8508322 -0.62597483 1.497305 2.1254454 0.3187292 3.4509041 0.694551 3.2976093 -1.1423283 -0.59031206 -0.34454256 1.5796713 1.4208626 -0.36110783 -1.6165972 -2.3942573 5.268139 -2.2255816 -0.46386448 3.770747 3.141875 1.5729942 4.0253506 2.3636322 -2.0965395 -0.34797773 -4.0138555 -2.2552705 -3.4974556 -1.2273346 -0.9776271 0.514182 -1.0192695 0.48940933 -3.247661 1.8337094 -1.7852782 -0.17625715 0.43300956 0.8613592 0.76747453 1.3073983 0.14819139 0.18022402 -1.6492809 -1.7140186 -4.804018 5.28788 4.0177627 6.8039565 2.9238317 -1.5351509 0.47265708 1.3783147 -2.3435755 -0.8355374 0.0077442527 -1.0784116 4.042934 -0.5364985 -1.0738238 -2.882091 -2.0775776 1.5356605 1.1037315 0.7532385 1.7302496 -1.3838391 -4.651456 0.46722114 -4.1504436 -1.165937 -4.6802807 -0.9972619 3.0265677 0.24910553 0.55640554 -4.691033 1.137554 0.9617753 -3.4372594 -3.32948 -1.5483205 -1.540726 4.7077312 -2.6839542 3.4302049 1.7175937 -0.075751334 6.046955 2.8268902 -0.2118903 -5.106777 -2.5283008 6.0856643 -4.4218054 4.2534447 1.7594141 0.21711431 2.065031 4.211697 -1.4760555 -3.9570596 2.4778955 4.306046 2.1368244 0.70655024 -5.850215 0.52732545 5.1927967 -4.1133585 -0.14816101 -0.06733541 2.135973 8.839856 -2.5109956 -1.5104134 1.1948888 -3.1566386 1.8544837 6.2454143 -2.781736 -5.602243 -0.69293433 -0.43080622 0.9351852 3.323299 -1.6152017 1.8915253 -4.4075985 -0.40230533 1.2128415 -3.3021405 -0.7598471 3.07585 -3.0727024 5.4149942 1.3023763 -2.1806467 -2.6793182 0.45240533 -0.0033167452 4.323741 -1.5598563 2.2590334 -1.0873361 2.9071362 1.838901 -2.6094475 -1.2304612 4.565677 1.9417936 -2.6858916 -0.47425044 3.8170004 0.035376742 -3.7195494 2.1547272 -0.47375026 0.20029743 6.240704 0.07815294 1.3374434 0.16159013 -3.3894808 -1.0510216 4.6336107 -0.44060653 -1.7273977 -1.858623 0.10604007 -8.345795 4.252544 2.0865924 0.6679531 2.3090365 -0.0044137686 -0.07642908 3.9476628 4.3921127 -2.4145281 4.379401 -0.635316 -0.013581902 4.8320723 0.6533296 -1.5359311 0.65456265 -2.5846334 -2.52624 -0.40933168 -4.320836 -3.980122 -1.5338185 -4.253225 -1.9583759 2.6580942 0.1468212 2.6644456 -0.92156446 0.3226589 6.144651 2.2209024 0.20637432 -1.8011568 -0.8573867 0.75364065 0.5991963 -1.8887753 -0.9009123 1.1290708 -3.3646789 -1.9279095 -0.4043875 -0.599467 -1.4019363 3.2044542 -1.1107707 -2.6669436 1.828951 0.30435157 4.3233104 2.030909 -0.516715 -4.9277077 -0.03436915 1.7893753 -5.4305587 1.2596056 -2.575375 -0.42225084 -1.5770607 -2.3974478 1.714778 -4.1883464 -2.3609977 -0.80077875 1.688113 -0.19661796 3.3165693 1.6446892 -2.0871084 -0.106312424 7.4633203 7.8962975 -2.0681927 3.195707 1.5021544 1.7676029 -2.726654 -4.456906 -5.326154 -4.4075847 5.3486347 4.4805226 -4.772542 4.189399 -0.541366 5.3604712 -0.43593553 3.4316826 -0.42458722 5.8195176 -2.3178952 1.0750816 -1.204726 -0.5336805 -0.4994598 3.0376296 2.2872193	Indoxyl sulfate is an aryl sulfate that is indoxyl in which the hydroxyl hydrogen is substituted by a sulfo group. It has a role as a human metabolite. It is a member of indoles and an aryl sulfate. It derives from an indoxyl. It is a conjugate acid of an indoxyl sulfate(1-).
107715	0.45736805 9.075903 -5.130897 -3.4857743 -2.941501 -12.183968 -12.14118 1.981973 -2.44017 5.831893 6.6274767 -8.963418 -0.69339746 13.560431 2.0537567 -0.93364245 12.355988 3.359709 -12.340583 10.040186 -8.0034485 -3.5067239 -11.772576 -8.344408 -4.6536055 -2.5102763 1.0724206 17.641481 -6.023534 -8.226594 0.34342712 -3.926638 2.1489615 7.454579 8.736179 1.2820339 3.517047 4.088078 -6.636369 0.3457445 -4.9398184 3.743508 10.011317 -2.5489173 -4.30432 -7.2972336 8.970552 -3.7294016 -0.12902737 3.614489 10.496192 -5.0320606 4.811112 1.5189373 -5.469735 1.2674037 -4.41244 -1.4177158 -8.626514 -2.1740563 2.1814823 -1.3725686 -4.071779 12.609514 -4.8565335 -0.1779566 -1.7212042 5.655561 -0.2840558 2.3268275 -5.8321567 8.285205 -5.933741 -2.0703807 1.8952771 -4.828617 -8.574904 14.406065 10.698933 15.765752 -0.58941716 -3.1303663 0.97279215 13.180526 -2.189824 -9.145992 8.413963 -7.377029 19.529898 -10.307032 -0.8777521 -3.9608257 -4.543788 3.9617279 -7.5064087 9.119793 -5.6533923 2.3054082 -11.174264 -0.06426594 -2.8035321 -10.438432 -14.134902 -1.1828151 13.965305 2.7047207 -0.48410612 -12.827229 -7.8883023 11.821929 -2.4852097 -7.614711 -3.2305727 -3.9885151 18.460728 -12.750513 5.3876634 4.7191806 7.7418537 11.784707 -1.1523188 0.36427268 -10.03364 2.566594 15.914392 -15.98701 16.871824 9.165499 0.812305 8.442288 10.7800255 0.32650253 -18.831888 10.195797 17.842485 3.9840202 3.7620203 -2.1156392 6.6194754 14.455404 -4.8372955 -2.130472 1.3605169 6.9691925 12.543259 -5.5022426 -7.9273057 8.997995 -10.096356 2.4981182 7.4763675 -3.9945326 -18.562706 1.8579285 -0.6331872 -5.053818 8.561565 2.4992716 6.105667 -11.980169 -9.822373 0.41709748 -15.71099 -6.8345795 -2.8415334 -10.393275 22.117455 8.246769 -8.781602 -8.852387 -6.540423 1.3093257 11.722391 -2.2301455 0.37973106 -8.29033 1.879159 11.253193 -11.375285 2.1183288 9.257644 1.5711659 -8.876203 -1.8439974 10.04386 -6.029392 -7.9112225 8.177721 -3.4219792 4.6797686 16.381891 -0.72255385 1.6877246 -5.912766 -5.6245556 2.6389585 7.631725 -0.44169188 1.9174695 5.2328734 8.14724 -12.857668 3.834263 5.728788 4.587309 6.0922837 7.658773 -4.3277893 5.3570457 8.56559 3.7054346 4.5062394 0.69903594 0.21475053 8.646431 5.166152 -1.6409916 -1.1994 -8.025324 -2.009301 9.278543 -16.932667 -6.365631 -7.375121 -12.644749 -5.2230506 3.0551376 -5.88225 -1.1329718 -0.032703422 1.7482758 5.4794126 4.500202 0.5575703 0.023547769 2.3243923 -0.98310757 2.353112 -0.7087059 -3.863062 -1.4710764 -11.614771 -10.597272 0.8253386 -4.3252773 -6.9448276 3.186342 4.0057073 -8.133775 -0.8538748 10.703984 10.790622 3.5968971 -0.7278092 -8.18087 4.5581913 7.9821215 -12.497732 2.8301537 -5.734812 -6.0497 -3.0250812 -12.720744 0.98673177 -14.563855 -4.757062 -1.4846258 1.610665 6.5629473 5.989709 3.422683 -8.464871 -3.5577514 17.384663 18.377415 -9.174108 3.9201105 4.4974327 -9.971287 -9.232224 -18.71332 -10.147965 -12.234374 9.698826 5.2947817 -11.531988 -3.8480659 1.1219755 12.53543 1.3370491 3.7185278 -2.4467425 21.353228 -3.6211631 -1.6119871 -13.243513 3.391737 -2.4472847 2.7194312 10.13399	Dihydroergocristine is ergocristine in which a single bond replaces the double bond between positions 9 and 10. It is used as the mesylate salt for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It has a role as an adrenergic antagonist and a vasodilator agent. It derives from an ergocristine. It derives from a hydride of an ergotaman.
1549008	-0.75213706 2.5297875 -2.2166204 -0.995325 -2.3400667 -1.6589278 -6.134845 2.6487036 -6.7458572 6.514446 6.55849 -2.7230606 4.459195 6.0902367 4.5876856 -4.308081 7.066073 2.354139 -11.143633 3.1847355 -2.6029263 0.10845667 0.90772676 -7.710034 -1.9944322 -0.6402276 -0.83209556 9.603874 -2.8014786 -6.766961 -0.65366775 -0.2751758 0.90316856 6.3115706 4.314604 3.788842 2.9304051 4.076246 -0.11453706 -0.3719768 -1.0134833 0.19480619 2.3665547 -5.297138 -3.4421058 -1.254174 7.5969477 -4.0320854 -1.5758525 1.7980182 6.731353 -0.07641806 5.714589 2.921497 -1.9072766 0.48583072 -1.5665714 -5.038368 -3.4052582 -1.9560424 -1.2265255 -1.49925 0.38880026 7.3062873 -1.0316825 1.6334534 -0.0515064 -1.9502007 -0.5275313 0.32980356 -0.8850358 3.921249 -4.238821 3.1604245 -1.8215952 1.4074874 -3.4251788 4.7699366 6.304441 5.8920336 1.4281512 1.1317946 2.1521738 4.589961 -1.7750821 -1.7142861 3.3255901 -2.2671876 7.628032 -2.552615 -0.55509526 -5.2017174 1.0921649 0.5920023 0.622652 2.0115488 -0.35307646 0.99927485 -1.7445987 1.6649973 -1.483184 -1.7135655 -0.85055906 -0.83538127 -0.55613077 2.8336525 0.38125944 -2.8159 2.0441787 3.8648338 -4.931601 -4.1137247 -8.519237 -6.8250213 1.6022215 -0.7389129 1.2869115 3.8078542 -0.360296 6.70933 2.416234 -1.6391985 0.16104934 0.08717884 6.5586734 -9.763857 4.96373 6.669842 0.6520296 5.9174914 7.648687 -4.2463703 -7.0730696 1.0148969 3.6875072 1.1467586 -2.3037987 -3.3996878 1.2795861 3.2806404 -5.2618423 0.33605108 2.340975 3.0821238 8.298056 -7.9290695 -2.834558 2.8590949 -7.736988 1.2924491 5.843264 -7.9030786 -10.699724 4.8747673 -1.6252785 -1.1719116 -2.070335 1.1841486 3.0262847 -5.883107 -0.8262614 0.805514 -4.0670805 -2.5184882 3.1667867 -0.15559521 7.7811127 8.055029 -2.1462233 -1.7556524 0.621622 2.329949 3.792344 0.26028466 4.540038 -5.011462 6.2480483 0.18514325 -8.345093 -0.6875637 8.236156 -0.85727644 -2.8843765 -0.14773306 3.4049442 0.54942024 -7.410977 3.3121474 -2.3930287 0.7937314 6.579355 -0.25957462 -1.2672509 -2.7774498 0.72156715 -0.34379613 2.4941816 -0.8940476 1.639447 1.2550577 3.2433867 -7.1508527 2.3688538 -0.55270284 -0.05103922 0.32917434 -0.6646239 -3.1257787 5.101294 -0.09325813 -0.46990213 8.788241 3.8920865 -0.12799346 6.2359724 2.360362 -2.1601615 4.8066807 1.5714307 -0.6000183 2.2962203 -5.537933 -4.48049 -2.8927884 -8.441691 1.7266686 3.6981552 -2.1523263 1.3223448 -0.4497277 3.4374328 8.695939 1.5695419 -1.9521188 -1.4056101 0.8102806 -1.6486825 -0.16222727 0.031152725 -3.0484152 1.0119922 -3.167103 0.22717434 -2.0972407 -3.0018349 1.1624093 3.087054 -0.716516 -6.5179677 4.5938463 1.8789836 5.39398 6.580191 1.0564373 -3.034827 -1.4656022 4.913021 -4.5298896 -0.46133515 -5.813869 -0.31133196 0.32527256 -6.3780637 -0.7285532 -3.9899526 -0.88808733 1.6242528 0.48076296 3.3872802 3.8414688 0.45460737 -3.3852336 1.7674799 8.903028 8.753847 -4.500591 0.1502338 8.021716 1.8145121 -3.5267923 -9.815748 -5.9118237 -8.447741 5.8121815 3.2643843 0.6270478 3.295855 -2.8258224 5.8456035 3.4723964 3.5539196 3.0377586 7.9348974 -2.9718897 2.5079045 -4.938931 2.1036472 5.875074 2.3212922 2.235563	Terbinafine is a tertiary amine that is N-methyl-1-naphthalenemethylamine in which the amino hydrogen is replaced by a 3-(tertbutylethynyl)allyl group. An antifungal agent administered orally (generally as the hydrochloride salt) for the treatment of skin and nail infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, a P450 inhibitor and a sterol biosynthesis inhibitor. It is a tertiary amine, an acetylenic compound, a member of naphthalenes, an enyne and an allylamine antifungal drug. It is a conjugate base of a terbinafine(1+).
129626744	5.4989314 9.040496 0.6446176 -4.874732 -1.303579 -6.905401 -6.61439 3.5345137 -5.4292455 6.948665 6.523752 -5.17891 0.33109015 3.9878857 0.35192737 -2.1226563 4.6751533 2.6173344 -11.732729 4.6446905 -5.1162395 -6.0931444 -4.6528096 -8.634501 -6.547023 7.0468845 3.7945502 11.90801 -2.7381508 -6.358407 -0.07105386 -5.0153832 -1.6673084 7.029632 12.91464 3.0222316 -0.98260707 8.404065 -3.5771434 2.7095206 -2.4947581 -4.7388067 2.7418816 0.5873947 -7.9544983 -0.29498604 -0.74161863 1.599427 -1.4324077 5.4834304 7.3187747 0.3757552 7.433078 3.0926836 4.5959125 -3.337022 -0.10298413 0.6276236 -0.92648804 -3.3693726 2.1258488 -8.261991 -0.4083702 11.733086 1.7338113 -1.5401603 2.0618174 0.5061144 4.338191 -8.060463 1.5190566 2.4969862 -6.387865 1.6825594 -1.1044617 1.0034753 -5.448031 7.712235 1.5904316 1.5581826 -6.2262974 -1.7748909 3.0597165 7.2350802 1.8880925 -3.8214712 1.4743612 -0.6070296 9.554314 -6.6437855 2.4119713 3.7038653 4.280998 -1.5403478 -3.2744071 1.3214049 -1.4895705 -0.42677197 1.2047689 -0.3225277 4.76083 -0.71737516 -6.4536886 -2.9709146 -0.52019703 5.557536 -2.7115471 -0.43960932 0.8861266 7.844052 -5.7187715 0.16911578 -6.0238123 -2.5160348 3.1745176 -2.2078981 -3.8201144 4.7636976 7.358332 6.653112 9.866858 1.8570163 -2.4436843 0.5187516 6.586599 -15.658794 9.912053 9.598544 -5.397888 6.7618885 8.353808 -2.8901396 -6.0412154 4.2586675 8.605391 -2.5790687 4.1211185 1.6325381 10.03227 3.7073345 -1.2562872 0.21197475 2.152718 6.6095753 8.109294 -9.487249 -3.3166783 9.137236 -7.275554 0.68772966 0.3587132 -0.21472594 -9.303282 0.91835237 -2.0254576 0.029969648 4.965442 8.294647 11.112108 -3.3186905 -12.931578 3.3509912 -2.6654873 -6.109948 3.6881492 -1.5811557 7.212483 8.305663 -5.865594 3.4470942 -0.64757746 7.4960017 -0.0046842024 1.1880865 -2.021109 0.5431332 9.003244 6.127251 -4.0649896 -4.607329 0.46026772 2.4372265 -7.101325 1.2592696 5.739853 1.2820848 -2.294658 -3.4561954 4.6992893 6.4952493 3.9750705 9.721764 -0.5428056 -1.4289271 0.3193212 5.505226 4.233787 3.777566 4.657713 2.8559153 0.29341373 0.7381428 2.660981 3.8708973 4.708629 -3.1979985 0.5432188 -3.949923 1.9765329 0.18711399 0.15487297 -0.18167835 2.6707308 -8.288392 1.8058506 -0.244436 -0.52690446 -5.6683903 2.8621416 -4.226297 -0.85427713 2.0640802 -3.3330624 4.1256633 -12.462053 -0.5596026 -7.7154083 0.17023909 -4.4891496 5.043479 2.8175197 -0.46769056 0.17300203 -2.4059465 2.7381468 -0.48522848 9.201838 -1.4792485 -6.239762 -5.5123425 -1.8132584 -3.3713531 -0.19998825 -3.0478117 3.3391778 2.097951 -2.021238 -0.80576015 -4.503189 3.2378473 8.191724 1.4952112 -1.4722747 3.890484 3.8456235 -1.2029674 8.898088 -5.6986 -7.922077 -2.9688487 1.8475327 -3.7627401 -2.9340527 -3.6343098 1.1102159 1.4558642 4.467055 -4.4825234 7.609055 -1.666386 -4.689508 -1.4096645 1.1797304 0.34440506 3.687971 8.352531 0.2183724 -2.244117 3.0494757 -3.8333683 -5.9008303 1.6983168 -1.5693566 0.86268663 6.1825085 0.6292309 -3.5473034 -3.1853359 7.2293987 4.641174 3.6593637 0.060924694 8.754267 -1.9838179 1.0310479 -7.1045938 2.7763603 -0.42079532 2.4715042 3.821032	Carbocyclic thromboxane A2(1-) is a thromboxane anion that is the conjugate base of carbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, a monocarboxylic acid anion, a thromboxane anion and a hydroxy fatty acid anion. It is a conjugate base of a carbocyclic thromboxane A2.
6398632	-0.49657786 0.97416735 0.6783007 -1.4457134 -0.81455684 -3.3460145 -0.14534485 0.89013714 -1.3645929 1.0789615 2.6907494 -3.3965628 0.21359065 -1.148919 -0.80856067 -0.6485559 -1.7260184 0.43380108 -2.3374398 1.2204659 -3.2405493 -1.9112512 -2.0726516 -2.6892877 -0.48663336 1.7860712 0.3375005 0.37672567 -0.6336466 -1.6123835 -0.2186231 -2.017975 0.5567656 1.9852945 1.3765655 1.1674049 -0.46043897 1.2534709 1.2542114 2.9242973 -1.6599616 -2.358469 -1.1187258 0.21853542 -2.007144 1.5049884 0.63498086 0.47206402 -2.0928223 1.5051267 2.6226535 0.41090256 0.4241078 1.1762727 1.3239706 0.12973285 0.75232005 0.27068672 -0.7963764 -0.36488748 -0.07819896 -1.7956396 1.5229408 2.0258536 -2.0837631 1.3372413 0.8460649 0.37787157 0.21210061 0.5409522 0.5880468 1.9515709 -1.6521567 -0.81836635 -1.5023605 -0.23256928 -1.2745211 -0.391791 -0.15835051 2.6756618 -1.5179471 -1.340124 -0.27838337 1.9433069 0.8809618 -2.3544798 0.6289971 2.3026562 0.2866462 1.9100393 -0.15435359 0.11246726 -0.41641068 0.9396857 -1.7302576 1.2863675 -0.031411856 -0.5438373 -1.701207 -0.32594472 1.36296 0.6026113 -1.6859931 -1.2829957 -0.15303606 -1.4895371 -0.36838508 0.56572455 -0.6551905 0.94883835 -0.23429072 -1.6739676 -1.221615 0.45192033 0.9373236 -0.5020829 0.8059943 0.48405507 1.7465372 1.1414883 1.1215005 -0.024888702 -2.4929397 -0.9683592 -0.12413465 -1.0184926 2.6837344 2.8315449 -0.23770186 -0.8237219 2.1826603 0.5941324 -1.7711766 0.6564033 1.3242583 -0.16056904 0.167468 -0.47713977 4.1550775 -1.0313312 -0.8568021 -0.1575979 1.9878476 2.7950242 3.1761024 -2.5627632 -0.1302478 1.9532857 -0.9459953 0.9850317 -0.075824045 0.6764879 -2.9120219 -0.34204382 1.0082147 0.81721693 2.888106 1.4870284 1.0456476 0.3344256 -1.6146373 0.7662316 -0.2741133 -1.6539445 0.2630257 -2.9529176 3.2170827 0.7552654 -1.4520025 1.0424443 -0.8240675 1.1357809 0.84909266 -1.2549934 0.41182145 -0.6572505 4.2784367 1.3117496 -1.8541787 -3.6572986 2.2215135 -0.54623926 -1.9728601 -0.09961216 2.0494323 0.2433566 -1.8787667 -0.24603958 1.9004833 1.3669862 3.119594 3.6340735 0.33447507 -1.7600205 -2.2940402 1.2031819 0.38279635 0.482568 1.2628843 -0.3753422 -2.3728707 0.33392316 0.7453782 0.97513676 -0.38951612 -0.5428884 1.4248141 0.08327871 1.2313567 1.6137216 0.42916793 0.47930697 -0.08667353 0.22523153 1.6469284 0.481822 -2.2801304 -0.0704672 2.3622098 -0.1260207 0.23134142 1.5642622 -0.851107 0.8921922 -3.5650346 -0.25124934 -1.9284995 0.11555068 -2.1578674 2.4588137 -0.7125679 2.2557478 -2.0352724 -0.7015807 1.9697237 -0.3389455 1.0633714 0.16525716 -0.19631386 0.5225867 1.0821984 0.21283127 -0.5307635 -0.28130296 0.34033722 -2.1350486 -1.4655488 0.39742932 -2.8033683 1.4478056 2.3915017 1.3785138 0.0154981315 2.3008075 -0.65227413 0.17422739 1.4714826 -3.4902887 1.6308829 0.3857073 0.19024275 -1.5283018 0.5650413 -0.86762995 0.8125246 0.39037228 2.8737113 0.24800593 3.2536385 -0.8126448 -0.9936441 0.9413825 0.72436416 1.5506938 2.8778963 -0.33235392 0.04823194 0.028879061 -1.8556159 -1.4888115 -0.9616288 -0.54059106 -1.5437976 -0.31922317 2.8047078 -0.5163479 -0.6528071 0.9328484 1.5302641 -0.03226134 4.076501 -0.60906816 0.91554487 -2.2930899 -0.7886957 -1.7179395 -0.82663685 0.0896038 3.1376314 0.7493679	D-selenocysteinium is a selenocysteinium that has D configuration. It is a conjugate acid of a D-selenocysteine. It is an enantiomer of a L-selenocysteinium.
44602447	-0.6230051 4.743142 -2.2967534 -6.004977 1.2390115 -10.156245 -2.2925377 2.6568785 -6.1264734 3.6686542 6.388545 -8.100085 1.7846081 -0.66445726 0.7932065 -4.3153744 2.1713085 -0.3938133 -10.138369 5.734648 -6.874395 -9.348726 -0.7002025 -7.7343946 -1.7207794 3.3469982 2.78188 3.5648932 -4.9500732 -8.423542 -0.8877445 -2.5406327 2.189374 9.4451065 3.1634655 6.22526 -1.843036 4.77923 -2.598167 7.852675 -5.454927 1.9964274 3.0093439 -2.8020358 -7.811239 -0.5015676 3.9332216 0.8487941 -2.8314595 5.384149 6.1898646 3.2661095 2.422483 3.7028308 1.0019653 2.5147815 1.5430913 -0.029601574 -1.6966904 -2.9435632 0.13888106 -3.9938962 5.011089 6.1642284 -5.822168 2.0789437 3.6132462 3.7710564 -3.1465468 1.1238444 -0.95785826 7.062354 -8.588697 -2.0478473 -2.9058845 -5.110739 -5.787714 2.3924227 4.2641573 9.097575 -3.6249733 -6.3764915 -2.7340126 6.9701552 3.8722441 -3.0518835 1.2343084 2.4659429 8.836966 -0.5332241 -2.2631712 -3.1872222 -3.4407184 7.340168 -0.5786666 4.192647 1.432109 0.9944582 -7.1419907 1.033158 3.903944 -4.5083914 -5.186257 -3.029441 5.1380153 -0.6643337 -3.75638 -3.8972383 -1.9091018 6.756885 -6.135064 -4.5071473 -7.0329895 -1.9190625 6.226081 -4.7548075 6.1723514 2.9707248 0.39513442 8.098999 3.4270828 -1.9010087 -6.8457723 -2.053052 9.011032 -10.507313 10.268638 7.4012685 0.6507073 5.4858065 8.66453 0.5688489 -9.077708 7.075907 10.14041 -0.13124506 -2.740252 -2.2072902 11.210351 3.3474977 -3.8509638 -1.7846345 1.7666869 5.71163 14.032894 -11.475631 -4.7730503 7.5271044 -8.237069 1.3194689 5.2376785 -3.2863493 -7.300628 3.66479 -1.7341024 -0.72007334 9.446181 4.0459113 6.3374996 -9.670879 -6.3604097 -1.325052 -6.4322724 -4.181948 2.9644666 -4.8035164 16.698708 6.9854493 -6.268515 -4.656659 -2.4648514 5.9326553 5.707759 1.8709617 -0.37936062 -5.472243 11.367051 8.605432 -10.792058 -7.7451243 6.2934403 -1.7990336 -7.814872 0.23326151 7.115228 1.2662644 -5.9873853 1.808201 2.9221482 2.8023238 12.267506 4.626045 2.2093294 -4.3209453 -3.567616 -0.52475464 7.5834546 2.660147 0.16211925 -2.5227814 -2.7448945 -7.8305244 4.7154512 7.4690247 -1.4060153 -1.9114292 4.7137055 1.8936093 5.946733 4.625555 2.9811223 3.2592523 1.7650254 -1.0325073 6.5445814 5.1226997 -7.5737658 1.1477692 1.9052547 -1.5917071 3.1768165 -2.5630603 -6.9924293 -0.75730175 -12.0592165 -1.101584 -0.4905181 2.4282947 -5.149009 3.4554915 1.5270501 7.8615775 -5.184781 -4.4515524 0.121327475 2.6988065 1.8952186 -0.28719795 -0.7026773 -2.6789808 3.4558277 -0.7772269 -1.3781477 0.7846294 0.029173672 -4.6136847 1.9669929 -0.5935006 -5.398879 2.8907778 7.575974 6.4449744 -3.3983595 2.1613262 -4.601644 3.2752454 7.7942295 -4.725795 2.0006685 -4.192823 -1.923808 -6.176554 -6.9273624 0.5373145 -1.859512 -2.8912468 3.8965275 4.7719927 8.572474 -1.2377312 -0.14482272 -0.90465796 1.4503604 8.5373745 8.797859 -3.71408 0.1301283 3.2076452 -2.202545 -1.6975529 -7.5195007 -4.424028 -2.122942 5.7970223 7.5609155 -2.837071 1.1142585 4.0864887 7.297097 -0.32717472 12.260317 -4.4941454 9.005699 -2.10196 -3.074462 -12.308983 1.9618876 0.7935411 6.3964763 4.6268635	Amoxicilloyl-butylamine is a monocarboxylic acid amide formed by nucleophilic ring cleavage of the beta-lactam ring of amoxicillin by butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from an amoxicillin. It is a conjugate acid of an amoxicilloyl-butylamine(1-).
44449087	-2.873347 5.741907 -3.4930348 0.22334628 2.2018423 -3.9410732 -14.0699415 -1.5892051 -5.7447057 7.5363674 10.645938 -3.5658042 0.7689774 9.173509 -2.4817107 -0.4708606 13.345493 -1.0832624 -18.512968 9.100858 -10.790496 1.0370218 3.2608435 -11.542044 -6.833396 -1.2456392 1.8922849 10.297315 0.9644286 -5.059606 -3.5191975 3.1598637 6.407653 11.897348 0.08141502 4.1654086 14.240829 2.4301398 -0.17417309 -2.8477883 -5.176073 -0.57006043 -0.56367934 -5.603535 -8.28197 -6.5980935 12.241978 -7.8599124 -1.393954 -0.5636558 11.806409 8.028944 8.412914 1.3077441 -2.8232067 4.192574 0.7819971 -9.333479 -5.8010573 -4.6825976 3.6673825 -1.41923 1.3971262 4.089522 0.38798457 2.8383684 4.9551487 -0.8592405 2.5273228 6.6350718 -2.8480504 8.253979 -2.8352227 3.764296 -8.921575 -1.1228398 -3.4462037 1.9563081 13.811336 3.914524 7.8959255 -2.6286216 -0.92726713 4.2611995 1.5389032 -7.269906 3.5942774 0.5071902 13.788097 1.9689665 -10.002706 -16.966516 2.0021806 2.7213213 2.3446448 2.1214466 8.108168 -2.9768503 -6.252814 6.934268 5.433544 -0.06925691 1.9141225 -2.0133982 -3.6892996 7.0288587 -0.026347995 3.933533 1.1968455 10.574539 -7.169639 -4.691152 -3.1223924 -5.6204705 -1.2124225 -4.6362014 -4.3174086 3.9190555 0.06687872 4.4644203 6.3392897 -10.764329 -5.519796 -4.017846 3.9648046 -8.595653 13.148064 10.622586 1.056513 9.036554 7.916145 -7.213625 -15.384698 8.904005 8.847331 6.4207716 -2.8738196 -6.847511 1.774083 4.19216 -2.7759292 2.5101752 9.314426 10.550556 14.162991 -17.898985 -9.177121 9.136796 -12.086176 4.197972 5.32434 -11.216313 -5.9924965 9.557781 -2.7763805 -2.0397522 3.0418231 6.988767 -0.21497884 -4.6129484 1.0665435 -2.2133403 -4.8500915 0.13395038 -0.65074104 -6.3211365 16.90945 4.543825 -5.163611 -7.721462 -5.0837584 -0.8228973 13.8752575 -3.8520515 12.89144 -11.915227 13.891697 -0.5664003 -9.409595 2.3408122 15.254904 1.3456141 -0.71825224 -3.7248962 9.552934 2.427718 -13.286056 3.2200556 4.344043 4.600339 17.792812 0.75692534 -2.0177805 -11.319247 -2.269339 -1.9289224 3.2849264 -2.356829 0.64007 4.185494 4.7172327 -5.175494 2.5650153 2.0298493 -2.045471 2.387402 -5.9780846 -5.0339837 8.8229265 2.6360497 -4.3165755 12.022386 3.080847 5.368252 13.231818 8.658304 -8.17271 11.064516 -4.6260858 0.18350562 10.512451 -10.221062 -9.838944 -10.081054 -10.389061 0.9293983 4.5582576 -1.6549381 4.914044 0.45723695 5.1225357 22.120275 1.2809087 -3.6134076 -2.563877 6.5302887 -5.105143 6.080025 2.8990057 -2.5886936 5.4619527 -3.719853 -1.0096987 6.0352426 -1.4547555 -1.0189424 10.705828 2.727715 -12.389281 4.556834 3.1438224 13.869992 18.022188 -0.30262253 -13.807583 1.5082343 5.207111 -11.59465 3.312773 -6.9425635 -4.419965 1.9111567 -8.055778 -1.7809039 -6.2392745 -6.7533984 3.8583944 2.0251489 5.5104523 1.4229431 5.9263015 -3.0242927 7.60834 13.0436945 23.669495 -9.499548 2.6494207 9.182243 -1.9438908 -3.2919807 -15.717098 -7.8438544 -18.116861 8.183039 7.066634 -0.685338 -1.9549801 -9.973116 2.8045936 4.4138403 9.817959 7.6518335 13.039312 -5.7632394 5.444629 -12.92044 0.42924818 14.278237 6.752993 6.5564957	Monepantel is a secondary carboxamide resulting from the formal condensation of the carboxy group of p-[(trifluoromethyl)sulfanyl]benzoic acid with the amino group of (2S)-2-amino-3-hydroxy-2-methylpropanenitrile in which the hydroxy group has been converted to the corresponding 5-cyano-2-(trifluoromethyl)phenyl ether. A broad-spectrum nematicide, it is used to control gastrointestinal roundworms in sheep and goats. It has a role as an anthelminthic drug and a nematicide. It is a nitrile, an aryl sulfide, an aromatic ether, a member of (trifluoromethyl)benzenes and a secondary carboxamide.
24778703	7.3559165 14.078863 4.5882936 -11.757521 4.2409782 -11.745441 -8.415886 7.1166725 -13.199714 10.44079 21.132256 -13.727072 6.1781096 2.1461203 0.76763624 -9.089078 2.2165008 11.784871 -24.16734 2.9152899 -6.7569747 -7.0145793 0.28390154 -18.710358 -11.184146 12.775219 0.18237361 21.404163 -11.154983 -14.019074 0.4173864 -11.643306 -6.6098185 9.3974085 21.220175 13.482624 -5.0000734 26.376255 -1.4664822 11.732535 -3.098092 -15.8979435 -5.2839518 -7.1935735 -20.706646 3.3585303 0.89043605 3.6022174 -3.23537 7.954519 18.901043 6.625446 14.684917 8.610132 11.53307 -14.312508 -0.011844516 -1.4321803 -2.9382963 -9.116127 -0.8081307 -20.47497 2.3974216 24.0772 7.9582987 3.5410566 3.0174484 -3.2484403 11.473564 -11.746461 2.5834208 -1.0994123 -10.801653 9.384338 -2.0963893 5.4871845 -9.593786 14.221595 5.8979077 7.0373793 -9.90726 -0.7004023 1.3648798 15.57514 3.5477972 -0.5611743 6.022411 5.5387135 24.410736 -13.643399 2.3194048 8.969834 15.384475 -4.79234 -4.90888 0.013994008 6.6717052 -0.038780563 10.019782 11.820212 11.283913 6.7808914 -8.80289 -1.3293444 -20.949398 8.656795 2.1799178 -3.3022935 9.340012 20.496777 -11.728844 4.273617 -21.562292 -5.8234153 4.670762 8.0348835 -9.787259 10.071233 12.491938 15.966051 27.117462 2.1032088 -7.150261 0.73680454 13.772075 -39.85223 21.696058 27.842775 -1.4948041 20.597925 21.194805 -15.04704 -10.370372 8.742779 16.737595 -3.1456919 9.914587 3.8823133 26.891083 5.8220253 -10.29596 1.6608921 2.1773858 8.5714035 23.49054 -30.401735 -5.554883 24.151772 -17.730732 0.521557 5.290951 -0.5624051 -20.875065 3.7605042 -8.951869 8.015391 6.5146546 21.973503 31.846294 -5.1266713 -20.610256 10.318384 -10.680163 -13.451782 19.098736 -0.11564873 9.500116 21.382751 -10.387312 14.48951 10.139916 19.763767 -1.0149779 5.7478833 -2.8125594 0.24972351 30.91188 8.472844 -17.53069 -18.846352 1.9903234 5.627634 -10.330155 -3.387356 14.653135 6.663784 -8.039102 1.7651367 8.22025 14.624642 7.34672 26.995531 -0.74848616 -3.346576 1.728111 4.355384 7.149594 11.805711 8.505168 5.046491 -10.659151 -0.7662752 6.2003655 4.2936783 8.579968 -9.282753 1.8414526 -4.3782334 4.491631 1.7987509 -9.956606 -0.1772705 10.38906 -17.239616 0.18835677 -1.4169519 -4.855082 -4.9553375 19.241703 -6.4533315 -7.600736 15.271353 -12.658468 7.3115873 -34.010944 3.7647963 -14.035841 -1.6380237 -9.065724 11.099708 8.849496 7.132078 -7.2928443 -13.452668 6.3570566 2.0716555 24.214743 -3.6284866 -14.322609 -4.958809 -2.5216045 -2.3356142 6.6250834 -7.4636884 4.9712977 6.766626 0.12533602 -0.9159549 -5.7117987 18.798342 12.312684 3.7357318 -0.3524012 1.4128491 5.902078 -6.454438 14.1372 -11.427862 -14.818605 -10.6740675 8.71306 -10.735207 -3.6761923 -11.147342 13.939875 0.61533904 5.910379 -10.491549 15.820706 -6.7920275 -11.135495 -4.2166066 5.5220227 3.8955088 3.5176647 25.620012 -4.7822523 -7.04486 15.175641 -8.664799 -8.121889 2.0289679 -9.3604765 0.4780143 16.223484 11.244575 6.0431437 -8.6225195 11.588775 10.063727 15.583294 6.1228466 12.4499235 -4.2032313 11.85276 -10.559645 2.8237963 4.489038 5.869527 9.1153	1-hexadecanoyl-2-[(6Z,9Z,12Z,15Z)-octadecatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:4 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (6Z,9Z,12Z,15Z)-octadecatetraenoyl respectively. It derives from a hexadecanoic acid and an all-cis-octadeca-6,9,12,15-tetraenoic acid.
5793	-1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.89427507 -0.4571319 1.7572788 3.8593316 7.545863 0.11872052 -2.4125793 3.7183156 1.2534652 0.17531255 -5.4087896 1.0559 -0.6964599 0.7958391 -1.3773451 0.7096687 -0.14201486 3.1361682 -0.5684628 9.074286 2.7178292 -1.064693 4.224936 -0.11589483 6.032211 0.3599074 -1.8449875 4.0479484 -1.1982366 -0.97284716 1.9360437 -3.4271555 0.6351646 2.1406019 -2.4334824 -0.36924893 1.4457883 2.3597217 -1.4898887 -3.8250897 0.83372426 2.2832036 -3.2370467 1.6747096 0.6369018 -2.9157455 -6.160848 4.872903 -0.6743826 0.33341017 -2.712529 -3.5046206 -2.3173387 0.97600293 1.6644205 -0.36976314 4.60444 0.9596788 2.910897 -1.4240137 -0.06993558 -0.78417253 -0.31337667 0.9069892 0.01797679 -1.9344947 3.7202973 2.0272882 -0.36222535 -1.5592698 3.6487482 -0.15771426 -6.056624 -0.10489564 4.7414985 1.7653673 -0.0411831 2.4088786 1.1345751 0.9208749 -3.1538086 2.5762546 2.6935856 -1.5936732 6.2054887 -4.611996 -1.9129487 2.029637 4.404167 3.541838 4.1274447 1.0170959 -5.503815 -1.7741355 1.8548543 -7.432173 5.904198 3.490244 -5.6513567 3.4573843 -0.3612526 2.3106759 -4.507795 5.924845 9.438262 1.7965736 2.7950568 -1.3577588 6.595126 5.620881 -3.5353339 0.499804 2.4746945 1.5446899 9.424361 -2.2379448 -4.084373 6.288948 -5.583689 1.0914161 4.485253 1.3720514 -4.5514464 1.5466398 -0.04251372 2.610386 8.102542 3.7223926 8.0387945 -2.2040548 -7.20256 0.879198 -3.29351 -0.70237607 2.272645 -1.0627543 12.39417 2.739331 -3.7806983 -0.18390805 3.2849743 4.9247007 3.609856 -1.1673666 -1.2562557 1.0555104 5.0718493 4.9609466 -0.97143203 0.27070075 -4.855925 0.6226642 -4.5762296 -0.17859958 0.4124117 -2.0239792 2.2633224 -4.032306 1.1068101 -0.7790195 3.218712 2.3639793 0.85369736 2.855102 0.11155828 3.9168859 0.826236 0.88211995 0.78067905 0.53074414 0.94873923 -0.30156142 2.342614 5.0309176 2.2396626 -0.36234218 -1.1282576 0.13889243 0.4751948 3.5242124 1.4259079 -0.20208713 -3.4690852 -1.2372059 -2.4289038 3.2937708 -1.0099214 0.65236235 2.393159 -3.534786 -1.0307045 -1.3500531 -0.08057825 4.578143 -1.4160458 -4.7064366 -3.8999352 0.6326652 2.259227 0.98684424 0.6889367 0.8485177 1.377669 1.9307419 -1.8011537 -0.078072906 4.805495 -0.0595655 -5.429142 -2.4854827 -2.484081 -1.4712324 -1.359119 -0.029992566 3.997549 1.4011773 0.41795748 -2.6859906 -1.0497562 -0.97160554 1.5695366 1.6045095 -3.4086199 2.766197 3.7704492 3.8212574 -0.018625818 -6.3183203 -3.3438964 1.8223343 -3.575338 -2.5662289 1.286201 0.42281973 0.38957804 -1.5661783 3.6549575 1.5081291 3.7210643 -0.13664731 0.35740387 0.64518446 -0.1132935 0.28093746 6.514836 6.9969416 -0.063946865 -2.8872454 2.816795 2.6920795 0.5747527 -1.5123596 0.72966444 -0.5380582 4.3168406 -3.8776772 -2.730922 -2.1146104 5.309679 2.2633517 1.3087183 -2.4138224 7.7249427 -0.41117314 1.4908564 -6.2473183 -0.27934635 -1.5836881 3.5184205 1.8361593	D-glucopyranose is a glucopyranose having D-configuration. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a D-glucose and a glucopyranose.
440719	-1.1391256 2.8027978 -0.28541484 -3.9382885 -2.403654 -6.117759 0.7795681 2.6599152 -1.5628791 1.7694898 1.469666 -4.399018 0.38978618 -2.7982943 -0.94318783 -2.9282372 0.6439579 -0.48064858 -5.006123 2.4004197 -2.9265614 -5.442637 -2.1289196 -5.636508 -1.9524037 1.2764748 3.3521805 3.0764332 -2.4204364 -5.339179 -1.1649289 -2.6413767 1.5276902 4.701502 1.9844038 4.393444 -0.8434526 4.1404295 1.5217657 6.7110023 -1.8557683 1.2796507 -0.12322349 -0.7841924 -5.788284 1.035766 -0.5887701 2.406251 -2.4444344 4.2096252 4.365837 1.3232083 1.1763855 3.9133446 4.813618 0.102435134 1.1523092 0.8356579 0.7466319 -1.1960858 0.6370025 -3.4924614 2.9291677 3.4390323 -4.6204104 3.5673506 3.4242764 1.0475725 1.7157211 0.8871821 2.549101 3.6693757 -5.4725995 0.4564035 -2.6088474 -1.887821 -4.4443316 -0.23572125 0.84143937 2.8303561 -5.48574 -4.29117 -1.4484544 3.5788481 3.6203325 -3.481069 -0.8063057 2.8893018 3.0312688 0.27235323 -0.24298847 1.2389098 0.8805499 4.4172077 -0.83632874 0.5601038 2.3120556 -2.2285116 -2.7025392 -0.37807834 2.4636188 0.37318462 -4.1098876 -3.653326 -1.73764 -1.1253464 -3.5998206 -0.011110596 0.1175666 4.372759 -2.2381332 -1.169324 -4.4925227 0.26281095 0.6611619 -1.8108964 1.6961706 4.418326 1.8304461 4.666634 1.3076121 0.6342582 -2.292666 -1.7835214 1.1731309 -3.7043655 6.808114 6.778002 -1.9324803 2.1900241 4.8442264 1.4599675 -5.828834 4.3786063 4.7867846 -0.28579062 -0.8819541 -0.011743084 10.851279 0.8638732 -1.3451445 -0.8434888 -0.14143462 5.1254897 6.856288 -8.678604 -2.3224525 3.6801753 -2.7925634 1.0423471 0.46150964 -0.8678227 -4.8576593 1.6056951 0.9058382 0.6338638 6.7053175 3.043233 6.3687496 -1.3265377 -8.339261 1.2682338 -1.7929902 -3.900584 0.899798 -4.1478868 7.2983885 4.1564226 -5.067977 1.1802832 0.48531383 3.909067 2.398571 1.2469002 -0.54637074 -1.6620187 8.802773 7.223824 -5.4347515 -7.019201 3.4986095 -2.3326058 -5.2941484 2.8458557 3.1138294 2.370481 -3.7582788 0.9825605 2.079246 2.586016 4.8207083 5.0326557 2.7288814 -2.5110474 -1.5301776 1.0463626 3.3836522 2.5513942 1.5876199 -0.96254593 -5.4162064 -1.1508017 1.0342412 4.33826 -1.4185183 -2.4382896 3.742122 1.5532848 3.1329386 3.2750626 0.83581644 0.7285074 1.1195512 -2.253748 4.057893 0.77126837 -5.3258104 -1.8938799 5.001025 0.15221106 -0.43428886 4.4872518 -4.833376 3.4148507 -6.9636292 1.3064427 -1.8684747 4.104209 -3.743812 3.4313333 0.5008715 1.9746511 -5.3644805 -2.4242265 1.4201508 1.5194907 2.9763875 -0.7417777 -3.3390627 -0.6563773 1.4017905 1.2502811 -0.74978673 -0.8505399 1.0602183 -4.0074105 -0.30999207 -0.631978 -3.5262008 0.9224677 5.3636994 1.6763924 -1.2266785 2.7647102 -1.6872151 -0.4526212 4.657156 -2.4102426 0.5150648 -1.3785763 0.48343393 -5.68805 -0.7682767 -1.3514 -0.24078134 0.90389395 2.4814289 0.67857236 3.632987 -3.9208834 -2.1560395 0.86560106 3.119837 4.5481324 3.4794075 0.78171253 -2.3410354 -0.9688696 -1.1709224 -0.54820144 -4.5728846 1.747538 2.0077536 -0.47581267 3.3237917 -1.1957251 0.8467878 0.6306352 2.9108624 0.48424584 7.570963 -1.9755344 3.5647893 -2.1936963 -0.9976371 -4.802366 1.2803806 -0.71370107 5.185403 2.5754302	(S)-2-acetamido-6-oxopimelic acid is an oxo dicarboxylic acid and a N-acyl-amino acid. It derives from a (S)-2-amino-6-oxopimelic acid. It is a conjugate acid of a (S)-2-acetamido-6-oxopimelate(2-).
3385	-1.8628936 3.0743248 -2.6493745 1.4034703 0.687495 -3.1065135 -1.391432 1.8767816 1.7388536 -1.5083787 0.23407452 -1.7764003 0.6448568 5.3367243 -0.6125143 0.0998044 1.3484387 1.4485632 -6.103029 3.0382333 -3.0076938 -2.3899257 -0.13658088 -1.8612896 -1.4797281 -1.6240757 0.23126373 1.502204 0.17416263 -0.9747265 -0.87555027 -0.7388646 2.5316024 2.6076045 1.8600607 2.7454004 2.1926646 0.6182105 -1.2575502 -0.5770799 1.4592382 -0.10325059 -0.56180483 -2.5025854 -1.827599 -1.0030996 1.4924358 0.09368196 1.0352646 0.16374457 2.297078 0.6659326 1.0812874 1.9845898 -1.5811263 -2.402994 0.5368859 -3.9166574 -2.155982 -0.5657662 -1.564283 2.0794547 0.72506344 0.0114789605 -1.869224 1.4023339 -0.30931956 2.5550413 0.19391264 0.57617515 0.23505735 1.3531289 -0.2950842 -1.3823378 -1.2395097 -1.151979 -0.9504069 1.8815033 3.691813 3.411078 0.9417975 -2.0907106 1.308324 1.7094982 -1.4139783 -0.78410834 2.0861135 0.6425191 2.411283 -1.9908482 -2.718216 -1.0580384 0.15684523 0.5149696 -1.2038805 1.7873776 0.1956994 -0.9665916 -2.7731686 0.36331582 -1.3114734 -1.3556643 -3.176374 -1.5239494 2.846493 -0.3453682 1.9964169 -0.13073996 -1.46234 1.4783704 -0.9027098 -2.6991413 -0.38680708 -1.1396141 2.4225547 -2.3402097 1.7281342 0.33258247 1.0500858 3.0128055 2.1954763 -1.442368 -4.82767 -1.513228 2.2881773 -1.2082489 4.3639855 1.1178555 0.96072567 2.8689637 4.4030423 -0.90618217 -5.066701 1.7862577 6.4754534 1.3335838 1.948129 -1.8560157 2.1522105 5.5224967 0.1632404 -1.5270196 0.5700844 3.9403684 4.4094067 -1.1830539 -1.1024933 2.2741823 -2.9018867 0.1412811 1.8615674 0.6898033 -7.4801955 0.031773925 -0.50255156 -2.0657048 5.245684 -0.446857 -0.08525695 -3.866405 -0.03879407 1.2879322 -3.5774434 -1.5736401 1.658444 -4.655916 3.9421673 0.547817 -1.1118296 -1.3623499 -1.7548838 -1.403727 3.7678761 -2.734638 2.7903621 -1.9755396 1.62542 0.3321516 0.60632324 1.7686274 3.0217524 -0.6312138 -0.706913 -0.74799114 4.0059695 -2.8970103 -2.6762333 2.0840209 0.88640356 -1.1829442 5.561193 1.3499454 -0.1413742 -2.002244 -2.490649 0.4558434 1.9282173 -1.5756403 -2.3858247 -0.536521 1.2700115 -3.9972856 2.0352437 0.85863584 -0.2667514 2.683507 0.43672195 -1.8121285 2.8115153 1.6765957 0.61134917 3.9122162 1.6550311 1.9192992 5.0618224 0.4355095 -0.76092064 1.3396467 -3.5177283 -1.1882987 0.53818417 -3.8412151 -2.4708228 -1.5560868 -3.7730732 -1.768402 1.0679119 -2.8607876 1.5572801 -2.8522375 -0.67453766 2.9102948 0.7994853 -0.24450147 -1.0918715 -0.43682972 0.22392878 1.1282198 2.0700295 -0.18268055 1.4379854 -3.9477644 -3.3872747 0.77509516 1.0258555 -1.4458333 2.6343224 1.4037988 -0.85780877 1.201607 2.839757 1.9791207 0.7520989 1.020583 -3.7335129 0.4415238 1.9130749 -4.6252556 1.7100924 -1.2063174 -1.1526482 -1.5567491 -2.9100168 1.8688422 -3.82015 -0.23942393 0.8768941 -0.1679579 0.3436087 -0.3128609 2.4784844 0.6458651 -0.17803302 2.8213701 3.431877 -0.5608045 2.3688715 0.538571 -0.03584005 -2.270594 -2.442068 -1.6917437 -2.7771745 2.3767586 1.7208449 -2.2183192 -1.0717784 0.10701769 1.948646 -0.8652897 0.29417926 -0.39087763 4.275412 -1.6250868 0.3576944 -1.9792469 0.21771316 0.36295825 0.8553028 1.5001266	5-fluorouracil is a nucleobase analogue that is uracil in which the hydrogen at position 5 is replaced by fluorine. It is an antineoplastic agent which acts as an antimetabolite - following conversion to the active deoxynucleotide, it inhibits DNA synthesis (by blocking the conversion of deoxyuridylic acid to thymidylic acid by the cellular enzyme thymidylate synthetase) and so slows tumour growth. It has a role as a xenobiotic, an environmental contaminant, a radiosensitizing agent, an antineoplastic agent, an immunosuppressive agent and an antimetabolite. It is a nucleobase analogue and an organofluorine compound. It derives from a uracil.
71581151	2.8433638 7.8520064 3.4614208 -16.393793 2.7153723 -11.615871 -4.9322095 11.319045 -10.7696295 5.255888 10.059587 -19.31053 -0.17534485 -5.7042522 -4.346933 -7.285467 -5.6294208 7.887347 -18.276882 -0.5853789 -13.980666 -8.912067 -1.3264282 -26.068033 -4.6301336 15.963931 2.4742098 15.35858 -11.024128 -11.424932 3.8918517 -10.8333025 -2.807534 12.235557 13.633588 12.167478 -11.663114 26.377066 -7.1577263 14.72746 -5.1493306 -18.62785 -1.8571612 -4.24382 -19.95675 -1.329999 -5.500199 8.2508745 -1.4931138 15.6200075 13.664313 7.284247 11.1412525 10.46851 10.050585 -13.426077 5.7079744 -0.70683455 0.77750045 -6.8287096 -4.38734 -22.43736 6.272277 24.71446 10.573604 1.2272645 0.46866316 -1.2680961 3.0922558 -3.4590333 -1.6918797 -1.2075751 -9.794226 10.940101 -6.0404687 0.0846221 -2.5259712 10.515311 2.4098573 4.2582893 -15.029823 -3.8836262 0.5174296 13.8676405 5.865211 -3.3232481 8.79358 6.8003983 25.288017 -9.838529 3.9169483 10.662937 9.083534 -2.0844753 3.1029847 0.83964837 1.0416731 1.7799804 7.3623385 16.1033 10.851533 9.773756 -10.044502 -2.4853046 -14.457507 7.5827603 0.40388447 6.9660034 6.1625805 16.886665 -10.093512 8.593545 -15.747924 -3.1139517 3.8053155 -4.358197 -3.2702107 8.70442 11.34488 19.9548 20.929817 10.06478 -16.05394 0.22688349 6.293146 -26.191654 14.0999 22.544403 1.6095529 9.955742 23.390337 -11.736877 -8.557865 8.976709 12.849757 -6.8839717 7.1587625 5.336963 28.014488 -3.6513464 -14.6321745 1.5210469 1.93804 11.152229 22.047215 -29.99128 -9.874957 20.313396 -15.898273 2.432283 6.2321653 -1.363627 -14.34287 7.751822 -9.497322 5.7216005 11.445791 19.921165 27.687836 -1.4361212 -17.942837 3.297096 -11.660428 -15.788263 13.7753935 3.4064202 13.19436 15.865267 -8.004187 13.944038 5.9860897 18.448893 -2.7751994 0.36146545 -6.5293174 -2.9821017 27.171179 13.676184 -27.253317 -29.595673 2.4407759 2.075778 -9.616362 5.013286 14.560859 9.249773 -2.947633 1.9663186 11.665764 20.022814 5.9804125 24.295708 -7.022946 -2.770241 -0.8292031 2.4860346 1.0539621 14.508279 10.20667 2.2313507 -12.152445 -1.0372368 7.5215397 7.860814 4.1665554 -15.982616 1.3453219 1.1955034 0.9055612 0.894754 -5.0506406 -3.3484147 8.273263 -15.93077 -1.3479323 0.41071445 -15.157957 -1.7340503 16.473537 -7.78478 -6.7638845 10.090664 -8.782384 8.878438 -34.81288 3.6773531 -9.741053 2.095552 -15.157883 17.283087 -0.8259578 3.7986221 -12.957604 -7.9905634 3.6408587 -1.2737565 20.152695 2.276654 -8.568226 2.6319137 -2.587897 -6.1134844 7.5108614 -5.412332 9.842647 7.8911357 3.534309 -6.3921475 -8.589195 14.138003 12.427015 -1.1050037 -1.8577669 6.581148 1.9230816 -7.191883 11.3337755 -13.94035 -13.096064 -5.75443 3.4978411 -11.223669 -1.164079 -6.832009 10.817996 0.602386 2.0532732 -11.581946 15.95774 -7.441599 -9.046701 -8.977853 -0.43761668 4.0673885 4.713408 21.120466 -7.806999 -8.038839 13.13891 -8.088333 -11.144032 -1.388935 -4.9723387 -3.298534 19.726856 7.01469 0.67013854 0.99116147 14.049205 11.13467 17.070385 4.6236897 13.492647 -3.7626944 4.360528 -17.44422 9.030314 -0.6147144 9.077913 10.58637	N-hexacosanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecaphytosphingosine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecaphytosphingosine.
91846029	-3.0156384 5.680421 3.5641904 -0.651453 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561683 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769292 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575228 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169582 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144016 8.525611 17.333166 -4.002394 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398204 -1.6615164 -9.02425 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.631758 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	Alpha-D-GlcpNAc-(1->3)-D-Glcp is an amino disaccharide that is D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl derivative. It is an amino disaccharide, a glycosylglucose derivative and a member of acetamides. It derives from a D-glucopyranose and a N-acetyl-alpha-D-glucosamine.
71627230	10.818486 23.648235 8.262263 -12.474489 6.052145 -27.060644 -7.964628 18.186646 -1.5970852 18.511097 25.245302 -18.280964 1.8547325 6.3084216 6.0577784 -13.698074 8.02864 4.8285065 -38.06617 12.133787 -21.912172 -20.042019 -17.469795 -24.847345 -19.528805 13.017698 5.7721834 25.700254 -12.434334 -19.874908 -1.4523677 -7.615324 -0.08447921 18.485313 27.43736 14.103993 2.5753481 28.070404 -0.9760439 11.0970125 -12.626434 -8.95543 -4.760489 -9.330349 -24.217354 3.7421026 7.497933 1.0350931 -6.444873 10.8331175 28.829908 3.3175552 19.609306 15.322784 20.789936 -11.020523 2.269756 -2.3364806 -8.104307 -14.593059 5.5836177 -19.714554 7.7365704 22.522816 0.6943015 0.21123469 8.425777 1.0113251 9.483856 -4.89857 3.5772069 5.392004 -22.621418 9.579348 -3.142711 4.5619435 -20.80176 13.215791 9.499603 7.549786 -12.402671 -11.29018 0.27678502 15.62766 4.596224 -2.9703379 11.767995 9.147555 24.182276 -15.18227 -2.1284242 3.5948892 13.331268 1.220155 -9.488394 -0.73809564 15.201624 -1.7966704 8.040484 7.763058 13.1918955 10.374429 -14.928254 -2.550715 -10.595372 1.4644134 0.9198722 -2.3057768 12.364479 28.139122 -22.039036 -2.2188797 -21.255426 -5.3641577 14.690098 2.0433083 -7.600481 5.6037664 18.958683 20.701534 30.934612 -2.274567 -23.043962 -0.87163246 18.132872 -38.425846 35.110092 26.393026 -4.6347694 28.687054 21.757748 -7.4869223 -20.590405 20.953625 30.649446 -1.4294213 11.268901 0.14904572 36.087196 17.909138 -3.7366147 -5.598086 5.60801 20.423004 33.61399 -34.99976 -7.662467 34.197887 -28.151707 2.2364407 14.483064 0.62591624 -29.335655 2.9091566 -8.370073 6.997348 18.675406 27.057081 34.285362 -12.828398 -22.761803 7.3088765 -21.803179 -15.888607 17.013828 -11.1509695 27.859083 20.454958 -21.866472 4.7632003 8.199374 18.360855 10.502575 -4.3625407 0.89041835 -5.3457127 33.496365 12.530865 -6.476029 -12.516854 2.9138691 1.5959306 -10.963665 -3.0803368 17.94452 3.2941225 -6.612194 -3.740865 7.12742 6.265954 15.771679 22.632307 2.094432 -4.2106023 -6.583587 8.059068 6.9481792 1.2931892 1.995985 0.17100139 -12.29709 -10.044432 13.36434 17.44931 5.267327 -1.726919 3.5169606 -5.3450446 14.71543 11.845081 -1.7942804 4.0421147 6.310553 -5.3934193 2.026569 7.437705 -5.421204 1.2492332 18.842123 -3.792427 -5.679223 1.2811825 -14.545905 10.57616 -30.857136 -5.9104605 -9.896701 -1.3451644 -3.9656525 2.771965 1.9896103 14.333526 -8.040734 -11.452478 3.7072258 2.0925224 27.426666 -7.038077 -8.1219635 -7.9162683 6.0477953 -1.5621433 0.17960228 -8.912296 12.95754 2.6450896 2.6952615 -6.0173893 -7.0377483 9.214089 21.071089 8.234578 4.6072745 1.1647836 0.24558076 3.7512565 12.868554 -22.322504 -11.777988 -9.704017 2.6700408 -13.300318 -5.068112 -7.1226916 10.102716 -2.4750829 9.463599 -0.57230866 16.774513 -9.003986 -5.0309715 4.1556005 15.210154 2.4367607 20.02218 15.5589485 -2.5228713 -13.118222 6.9035444 -0.7431202 -3.5278265 -2.7726874 -12.05985 0.35469198 19.543428 -1.9230403 1.7351452 -11.600111 13.5042305 1.1881602 22.015572 2.5841546 18.228952 -6.7448936 8.319548 -18.638197 1.0515771 9.791124 7.19529 10.426024	(10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA. It is a conjugate base of a (10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA.
441383	1.2144252 10.567897 -4.071565 -7.062811 2.4659963 -8.306965 -17.94294 6.037383 -2.975844 1.9725049 9.660762 -11.018972 -1.6485995 11.799138 2.0610485 -0.49428117 4.905117 3.2134595 -16.518766 7.191219 -10.005747 -0.682443 -10.343362 -10.863722 -3.7134624 0.08096254 -4.023654 15.619459 -3.5491812 -7.9688187 3.4205332 -2.9575634 5.1020184 8.072584 3.967579 3.1408253 6.094329 4.0405974 -1.0984215 -6.0816307 -9.041947 0.5255842 5.991263 -5.098709 -4.741589 -4.939701 10.208912 -8.8552885 -1.1928778 2.4159157 8.739894 -0.8225024 8.65726 1.7398112 -2.5835223 3.1114943 -5.836135 -3.0742788 -8.65322 -2.6501703 3.270334 -4.612281 -0.71908545 11.754377 -1.8897283 0.18411739 1.0894347 0.47201008 0.100662105 4.173896 -2.4639401 2.5757234 -2.0431104 -0.2621395 -1.2288117 0.7346781 -1.4789822 12.820951 11.522179 11.881513 1.2315223 -4.151655 3.9438393 4.039198 -1.3024563 -6.715132 5.6099143 0.40203032 17.78628 -7.542282 -3.7677217 -10.161518 -1.4848132 -0.92443997 -3.3682961 7.5424066 -5.7022734 1.489053 -9.463523 1.8549123 -0.7713542 -5.494698 -9.708087 -2.3989727 5.4397182 3.934009 0.97038734 -4.854814 -2.1788502 9.259143 -2.0757523 -7.1792507 -4.072724 -4.7877903 14.988681 -6.2049475 1.3588799 4.404194 5.652041 8.31001 3.0220544 -4.6451054 -10.373752 2.6211262 10.64354 -11.825844 13.402574 11.485069 2.8847027 4.7723866 4.4797287 -0.8618802 -16.851341 10.4478855 14.548369 5.88239 0.33404285 -1.896666 6.4158797 5.686135 1.0352151 -0.32106164 4.8191643 3.417881 9.521215 -12.280975 -7.051584 11.2546215 -11.411041 1.0320512 9.539801 -4.5192056 -11.6730175 0.9694395 -0.68847656 -0.5135667 7.021488 3.815405 4.7735224 -7.3930798 -1.9592474 -4.5122404 -13.9175005 -6.4320326 1.1671408 -9.495453 23.601168 7.163703 -6.2979527 -4.359012 -2.1945448 -2.7899668 11.590913 -5.9536533 3.7619822 -5.599479 2.0865562 -2.5413322 -8.559749 1.8239399 6.044646 1.4121597 -7.0606985 -2.0697515 11.261239 1.7996088 -5.9149723 5.2806106 -3.9013371 1.1345251 17.451708 -3.0832567 -0.80220366 -3.022703 -4.2567306 -3.6184237 0.285935 -5.1532917 0.8276045 -0.41080385 8.359407 -8.497982 2.6167307 4.5019045 2.9203415 5.332885 2.63657 -5.583235 7.148669 4.692972 -0.03306155 5.0020432 3.8297815 4.124341 6.24698 3.6985505 0.92090726 0.5308164 -4.727033 -0.23397206 10.737939 -20.227379 -11.500526 -7.196761 -9.717759 -1.9286399 3.3387158 -8.853758 3.5555756 -2.3504825 1.0071554 8.851449 5.5984354 -1.1240838 0.1329099 2.1683614 1.2805239 4.25639 -2.39514 -1.0109249 0.24645028 -10.331851 -8.510943 2.944925 -2.933188 -2.9039521 6.408312 1.4115212 -10.134777 -0.74876994 8.949156 8.65164 11.328975 -1.6539102 -8.71349 1.9620311 4.545199 -7.5620646 -2.4012997 -9.737323 -4.311674 0.4465555 -6.1301603 8.097131 -8.345892 -4.8403244 -5.6984344 -0.36494467 3.1351228 6.774001 3.096573 -4.3272 -0.4174565 8.386635 22.359692 -8.954381 1.7981744 5.017897 -8.800245 0.543079 -11.3931265 -9.754206 -7.61768 10.0453825 4.1244 -4.07671 -0.60822254 -5.2597666 4.6752744 -2.6660821 4.323322 1.3349614 14.276489 -9.207964 4.4738984 -9.425397 0.5829905 2.0239806 -0.32125157 4.7100253	(2R,4S)-terconazole is a 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have R and S configuration, respectively. It is an enantiomer of a (2S,4R)-terconazole.
656511	-2.9300616 4.5867467 -6.073538 -4.349391 -4.0221477 -11.240288 -4.1188116 3.0057087 -2.996404 3.7521608 7.0273867 -8.165369 -2.5242863 2.903257 -0.10356508 -5.1283484 5.589901 -0.47522408 -9.764869 7.787154 -7.9949274 -5.7498436 -5.4842596 -5.9906178 -1.9569292 -1.769703 1.9610599 6.7840652 -5.557958 -9.525416 -1.7077729 -3.1217406 2.0943208 11.286221 3.882807 6.235105 0.14586999 1.189803 -2.4947908 3.7581136 -5.2906775 5.157633 6.544795 0.58450085 -8.990456 -0.76072145 7.763939 -2.907029 -3.986832 2.1329758 8.794103 2.0821073 4.7334037 3.570432 -1.3975147 4.0316687 -2.1869905 -0.4537845 -4.683002 -3.5225043 5.5871015 -2.1046271 2.0203395 5.9570746 -10.389189 4.886594 4.001958 4.6217337 -1.5996764 3.0122654 -1.739572 6.0879574 -9.033015 -3.677064 -3.6590328 -6.824837 -7.4909196 6.381131 7.948839 12.617696 -3.5076642 -8.478658 -1.1358829 9.294042 2.3686967 -4.605339 1.7448041 2.6405487 12.769174 -3.750205 -4.5483727 -5.207386 -3.9705467 8.717551 -5.8194156 7.0770135 2.9563713 -0.6548018 -8.544366 0.62621474 0.27815968 -7.061456 -8.832655 -1.3719559 6.562621 -1.758485 -4.4413776 -6.447012 -4.2887163 9.132121 -6.115438 -4.148571 -6.2873545 -3.561571 7.102152 -4.69576 5.4263153 4.7399325 1.8003592 9.272166 0.53612 -3.961955 -6.883725 -2.0446808 10.616619 -9.836119 15.118318 7.1084003 1.357394 6.1115756 8.225314 1.2468823 -13.343337 11.555349 11.812077 -0.85699546 2.192795 -2.2740936 8.034438 6.413925 -3.2215526 -1.7374511 1.2896906 4.5977454 16.831736 -6.8764877 -8.198359 12.221146 -5.779644 -1.8355106 8.217019 -6.283628 -7.4955525 0.95192736 -0.06966943 -2.9184828 8.336111 1.5166631 6.484671 -9.452588 -8.600077 -2.486388 -14.712733 -0.7271809 -1.2811638 -9.463671 22.811914 8.015605 -10.24501 -6.8074603 -0.6972468 1.3736105 11.552488 1.5585129 0.7779273 -6.1028423 9.28822 10.772557 -8.574899 -1.7731085 5.7887273 2.0394685 -6.9672976 0.5307224 3.9096115 0.31640828 -5.94204 6.002466 0.6351943 1.4461329 15.034407 0.74776304 6.5289974 -4.0030866 -2.593413 -1.4818622 7.166921 1.4852608 -0.030520108 0.30013922 -1.1721965 -10.7155 3.8553216 9.749592 0.524106 3.4110677 7.407697 -2.4500687 6.033807 6.5334396 5.413072 2.579041 1.8292102 4.7672005 7.849769 4.509542 -5.302572 -0.6858401 -2.7005324 0.20669162 5.517383 -8.083498 -8.72527 -3.8700736 -11.33862 -3.6951072 2.3610823 -0.21371189 -5.1233177 3.2657514 1.9184744 8.887147 -1.7998797 -0.9282239 -0.44638097 2.497318 -0.58936614 0.11300212 -2.1193464 -3.2794461 1.1726702 -6.433141 -6.76508 -0.27027887 -3.7843971 -4.5169454 5.3859324 1.0080286 -9.283629 -0.6482809 9.816439 8.883237 1.8679446 -0.19316846 -7.422744 4.7995605 7.220688 -4.5474386 2.4319043 -6.3825073 -2.6088839 -5.5818186 -7.59116 2.6802213 -5.26435 -5.439093 0.18314043 6.038062 6.975878 2.5539231 1.7575722 -2.7562287 2.0634322 10.635145 12.406131 -5.698889 -1.1808127 1.9104408 -5.8349533 -3.6002557 -11.447411 -3.9247398 -4.186697 7.6510158 7.3332467 -4.6851125 0.93217444 4.307136 6.7125163 0.6460911 11.214438 -7.6058106 12.420441 -4.677372 -1.1308074 -12.868257 0.36704767 1.9180393 4.7921023 5.2046347	Mezlocillin is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a mezlocillin(1-).
53262276	5.030096 21.335876 2.9899707 -8.184659 4.951018 -26.668482 -2.0895085 15.865249 4.6532 15.137217 13.604892 -15.881411 -0.9387517 9.631164 5.5443234 -8.799216 9.544928 -2.363602 -34.71068 15.572921 -20.862799 -20.218716 -21.015217 -18.402472 -17.572193 6.419815 5.9128327 20.778927 -7.360407 -14.978484 -1.12605 -0.67705315 3.548256 16.846792 19.941103 8.6975 3.2561126 20.548552 0.6501523 5.167684 -12.675925 1.9702802 -4.615668 -8.1167345 -21.122164 -0.6514794 6.9074993 0.6889117 -2.7977118 12.338513 21.406137 -0.29034218 12.911435 12.896843 20.180079 -4.3093295 2.921579 0.112242594 -7.5084944 -13.96559 4.9240212 -14.129192 12.851073 19.130398 -7.2630835 1.1142442 7.547445 1.4567814 7.3943524 4.744977 2.2733274 10.878889 -23.265936 9.270798 -1.558643 1.7617462 -20.748106 9.998354 6.200432 7.5640607 -11.562475 -10.486307 -1.6625237 10.570783 4.0810885 -4.674636 12.624723 7.2731314 17.959293 -9.393581 -5.324355 -0.76216894 7.7911563 6.104742 -6.600711 -0.06544289 14.784687 -3.8826036 4.9850693 2.2884681 12.037847 8.20927 -14.33636 -4.729435 -2.2708528 -2.8525615 -1.5373124 0.5167308 7.7951927 22.974007 -18.276487 -5.4464674 -14.480718 -1.5883262 12.570309 -4.3711777 -1.987536 3.187633 13.748192 15.352064 17.01002 -0.30471873 -25.751482 -1.106433 10.539918 -22.417816 29.997519 17.421772 -5.609312 20.056273 14.922978 1.3382343 -20.878908 20.620409 28.677607 -0.36593252 6.098535 0.9656017 32.814342 15.849367 -3.6541774 -6.3404417 4.1926937 19.993818 29.80922 -27.78705 -6.754916 26.245306 -26.289076 5.5733566 15.234721 -0.38533592 -27.544624 6.1964016 -5.7014475 5.7058916 22.45267 23.941692 26.372087 -12.706638 -17.526041 2.4675243 -21.776068 -12.909064 6.8601704 -12.677467 32.685555 13.210201 -16.75067 -1.3553637 5.837727 13.28034 13.363244 -5.5796065 0.81799054 -7.2086697 28.680347 11.986259 -3.690142 -6.551839 4.2037516 -4.0462456 -8.598012 -1.361756 18.477753 2.5658445 -5.6611986 -3.9591532 4.756826 0.11041188 18.758307 14.751892 4.2567596 -6.727721 -6.1861086 7.826562 5.4610996 -2.2299209 -1.5187045 -2.2599776 -10.529943 -11.037298 13.696908 17.836946 1.8308697 1.5983198 3.694429 -3.5457733 14.032516 14.481785 5.431847 5.9957304 -0.29496473 1.8251405 2.8782656 11.89621 -7.84464 7.367573 16.045732 -1.1421425 -4.0605226 -5.0425615 -9.736629 10.881373 -20.531073 -8.819688 -7.1745872 5.141835 -0.7433018 0.33253658 0.09693533 12.642763 -8.209886 -7.522927 0.89295864 2.8301995 19.038023 -4.136923 -5.0855575 -6.6590557 6.579304 1.4745417 -1.3903347 -6.7294283 12.717288 -3.6190255 -0.045800626 -9.678537 -5.577633 -1.7730213 16.085814 9.339931 4.085643 1.9418972 -2.7645884 7.9339466 7.026262 -22.009222 -4.9031897 -2.5979838 -3.4334135 -12.227766 -4.0900955 -4.059366 5.3596983 -1.9945059 10.215363 2.6046832 9.974448 -8.431413 -2.854404 6.5745673 14.139159 -0.64789873 23.297436 5.391465 -5.104428 -13.271652 -0.82681954 0.8301558 -2.8095503 -4.926988 -7.790044 0.6839414 12.893255 -11.606336 -0.6755107 -6.8578587 11.1564665 -5.700616 17.565054 -4.834023 16.746893 -6.7764187 1.0219257 -20.865389 -1.5127156 8.408137 9.06233 9.461605	3-isopropenylpimeloyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-isopropenylpimelic acid. It derives from a coenzyme A.
46878366	5.3314176 9.094825 -1.0836443 -3.3902183 1.933753 -2.511117 -12.900545 2.5104344 -7.817647 4.3180113 8.085407 -5.5538473 -1.2096245 8.350887 1.4423484 -2.8167388 7.156183 3.730269 -4.820048 5.618428 -5.272874 1.7108309 -6.5324883 -6.711298 -0.3300191 -1.2384769 -2.928248 10.25734 -3.0741992 -6.4534636 0.11285056 -3.0324402 0.41957188 3.7599516 3.301732 -0.50948143 3.8088973 7.2074747 -2.9755087 -3.2082634 -5.6182103 -0.67592704 8.863812 -2.6285589 -3.3640022 -3.34771 7.348455 -5.9615955 -1.5616486 -0.39933664 8.616626 -1.9543747 4.725922 1.8581163 -6.4026203 0.6678475 -2.7269492 -2.4776857 -7.080043 0.38090482 3.6695843 -2.591798 -1.9072145 9.590352 2.172785 1.8418162 -3.3043756 -1.5721617 -0.61969256 2.7871454 -4.040609 -0.044629186 -1.8003645 -0.1873716 2.0347831 -2.5177648 0.17372066 12.759827 7.402092 6.8855033 1.9315863 -2.933687 0.90120786 6.4699373 -4.047627 -6.842261 4.737575 -4.680733 15.29494 -3.9393988 1.3868726 -6.416243 -1.829643 -0.57828707 -4.058493 4.9288077 -4.811992 -0.41710618 -6.263884 1.7847092 -2.0988119 -5.409078 -7.638164 -2.08385 3.243013 5.282486 1.5899475 -5.7185693 0.36222446 6.2900276 -2.8515365 -3.0610507 -3.2031896 -2.2032902 11.032773 -5.8429766 0.482612 0.9152214 2.843389 7.719295 1.3009146 0.055614594 -6.684684 1.2815704 10.338881 -11.444367 8.200892 5.6760764 4.2793646 4.658305 4.6971054 -0.8624835 -10.147746 4.2445374 8.463672 3.7271504 2.5665662 -2.282204 0.05650714 4.816806 -2.704317 2.7789195 2.775162 3.2256837 7.8536305 -3.8357332 -3.6682823 6.258313 -5.790257 1.955925 5.957797 -5.5371284 -9.486316 1.0661398 -2.335689 -1.3699951 1.6552445 1.116107 5.027425 -6.1830974 -1.872093 -1.9102725 -9.643026 -4.09968 2.4312718 -3.0587912 13.264826 5.232534 -3.7420938 -2.216365 -1.113626 -0.6942362 6.7557473 -0.95911884 1.6456903 -4.3977327 2.5322773 1.7697637 -9.649136 -0.637341 5.711846 3.6713393 -6.1672683 -2.517387 6.5525723 2.3368518 -6.9887147 4.9579554 -1.3860104 2.2633798 10.450741 0.20008676 -1.5750062 -2.6160884 -5.404451 -2.4897914 5.4388866 0.30789855 0.9300994 2.8402712 3.0518832 -8.535616 2.0980752 4.995803 2.8200395 2.525991 3.1836855 -2.1501164 3.483346 7.162291 -2.285403 5.750794 3.192213 -0.7453046 7.0241017 -0.50652903 -3.1090145 -3.196398 -4.0012436 -2.3163261 7.2889166 -11.607943 -5.882756 -6.11728 -9.051278 -2.4085865 4.583684 -4.8474107 2.5404835 -1.5401483 2.1573935 6.509555 6.217498 -0.022912621 0.11076117 2.139026 -2.9275534 3.9145465 -1.4356086 -2.6839561 2.179482 -9.604288 -7.946772 2.4035304 -5.5577703 -4.7498183 5.2773023 1.8995339 -10.024776 1.5936213 5.132346 8.127234 8.41317 -1.1729101 -3.472172 1.1544641 5.7590356 -7.421834 -0.59813875 -9.744875 -3.0335674 -0.96209246 -8.371782 2.4338303 -6.8164425 -4.7748346 -5.511236 -1.4892012 4.9142866 6.856784 2.2644286 -5.08434 0.57781243 9.559523 14.609859 -6.576187 0.456534 4.6173306 -6.6545386 -4.2289157 -11.524669 -9.615136 -9.63064 7.948602 4.7671537 -4.360109 2.9083853 -3.0916443 5.334547 1.0982702 4.1820974 1.0277711 12.956283 -3.1239192 3.3318136 -9.349798 1.2051471 -1.4337851 0.06285459 5.9996147	Doxapram hydrochloride monohydrate is the monohydrate form of doxapram hydrochloride. A central and respiratory stimulant with a brief duration of action, it is used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It contains a doxapram hydrochloride (anhydrous).
86289114	4.2188864 18.548727 2.532648 -2.4267917 7.95803 -25.716732 -5.70721 11.924245 11.0487995 8.891321 8.801866 -13.984288 -7.001695 13.819725 7.6316643 -7.772675 3.9921584 -3.8981557 -29.926014 11.711259 -12.4081335 -13.871824 -18.888924 -6.2524943 -11.906864 3.7701929 -3.9924657 10.06934 -0.34107128 -14.752745 0.92513114 0.24459074 5.173277 7.42206 18.410908 0.48086786 1.2984582 12.63229 4.0885935 -3.3370214 -14.759083 5.7482557 -3.245563 -4.8434467 -10.23053 1.452252 5.95506 0.11524859 -2.6099448 7.2710056 16.44158 -5.860569 10.298021 6.594583 14.611742 -4.6009355 -5.892596 -3.8253229 -11.345752 -6.3182178 5.7538996 -7.302924 3.6818755 4.65558 -7.6338124 2.734251 2.561602 1.9527193 0.0676254 -0.43011883 1.5865383 4.094048 -15.354018 3.201491 -2.2005384 -0.43575233 -18.256369 10.30403 2.6143956 7.6357107 -2.9386446 -10.479361 -2.4145408 4.177685 -2.165396 0.29129383 13.626842 4.636662 8.828931 -6.84648 -4.609249 -4.661095 3.1393273 -0.50382936 -6.034161 -2.0193791 11.141778 -1.2950077 -0.5542699 -3.1481924 7.033429 1.9308197 -14.748991 0.8514299 5.5699773 -0.9677476 7.16569 -3.7976456 4.7244706 12.4226465 -8.781356 0.7055914 -3.8559453 -4.3023424 21.360733 -3.4258575 1.95684 0.6164522 15.338809 10.721412 16.648968 -4.3628488 -22.578316 0.30479634 11.301787 -21.77805 25.464325 11.792152 -3.3560557 13.530834 6.087208 4.706756 -16.351969 16.944904 27.607367 6.466306 8.192025 -5.0074654 18.180979 16.88679 0.0041232407 -2.2697601 6.352068 8.32756 25.598087 -10.510117 -5.1230774 22.46293 -19.005674 2.6208549 17.796698 1.5096881 -23.212248 -1.0239459 -2.7939777 5.5836673 19.07839 12.939119 18.100554 -9.490337 -10.290017 0.031640694 -16.608845 -4.512011 8.486139 -12.331406 33.362118 7.925733 -11.465435 -2.5173786 7.959168 4.609906 15.1117525 -6.7725487 1.6250137 -2.7729437 13.799621 4.2913446 4.5826054 1.3425126 -4.0460887 0.90914685 -7.5661893 -8.762448 8.601055 -4.7471747 -2.4160316 -5.430176 -0.17997012 -6.2737517 18.338144 4.609236 0.1895765 2.3042276 -8.159891 3.6900165 1.0167396 -4.8213224 -2.566234 -1.1570716 -2.6804788 -11.147017 7.7620792 15.941242 7.833265 4.5052238 2.0543303 -5.5894904 10.329119 12.417457 1.5200719 4.034687 -3.447145 6.135297 -2.7616074 10.980215 0.94811714 8.017801 8.555305 -5.930652 -0.80745035 -16.57846 -7.6649766 4.1733017 -8.433052 -11.771544 -5.6332083 -6.570718 6.941516 -4.468488 0.1959022 9.884883 0.9847445 -0.06670841 -2.9706848 0.4167627 12.454208 -3.6794715 -6.007567 -5.790923 1.6192166 -8.450033 -8.02578 -2.0394702 9.051329 -1.8045416 4.5630884 -5.3338237 -1.8624426 -3.7852616 7.2299457 9.173355 4.611038 2.307951 3.8648658 13.924371 -1.6178342 -19.30063 -6.596628 -5.1801 -6.280361 -6.210125 -0.6999819 1.3432279 3.0559838 -5.1623054 1.7841147 7.3008432 3.5524285 -0.15881559 1.0738145 6.3632956 10.86755 0.1051406 20.88983 7.6294966 5.203893 -7.8672066 0.61940944 6.7855453 5.714078 -10.977143 -5.153961 0.25054654 8.307877 -13.290116 -0.052127287 -9.750754 5.5853124 -4.3918014 8.51348 -1.3743938 14.294018 -5.4717135 6.588389 -12.676724 -5.1739845 3.5154846 5.2807245 7.978159	Alpha-NAD(1-) is an organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of alpha-NAD(1+); major species at pH 7.3. It is a conjugate base of an alpha-NAD(+).
6950106	1.2537189 1.1952426 1.5293919 -2.5417907 -2.6624222 -4.060483 -0.42996967 1.2012467 -1.6232688 1.3950769 2.6780667 -2.645846 0.5409373 -1.4110137 -1.9499567 -2.2665715 -1.8983124 -0.35883212 -1.4940655 0.79285145 -4.305105 -3.2444441 -1.6371446 -3.2866735 -1.1767856 1.1670902 1.2308064 1.4166548 -0.99402505 -3.1715884 -1.5968387 -4.261249 -0.94216704 1.8114226 2.0476704 0.8705365 -0.7340745 2.5201185 0.38613355 5.303371 -2.2854404 -1.318965 0.5653311 -0.06495856 -1.720284 0.8400653 -0.013312011 0.47333425 -1.773639 1.5958714 4.049193 0.713063 0.9858316 2.5992398 2.0095637 0.152908 1.6605191 -0.6453798 -1.7717792 0.27398273 -0.16840672 -1.2781585 0.17316595 1.425451 -0.68874484 1.7602692 2.1928298 -0.17257208 1.1925337 -0.5183335 1.1334066 1.9757379 -2.8583095 -1.6925634 -2.7213616 -1.119302 -1.740231 -0.54988724 -0.84423244 1.2217718 -1.7912203 -2.323534 -1.3813212 1.0183862 1.447371 -1.8183931 -0.94045585 2.8618362 0.28570142 1.4930105 -0.28586084 0.9322583 -1.4789863 0.89515185 -2.0880861 2.0122151 0.87943673 -0.35235626 -1.642622 -0.46542543 1.5284538 -0.81363857 -2.044448 -1.6680847 -2.2250314 -0.8659324 -0.48393482 -1.1380262 -0.8442652 1.523792 -0.78835225 -2.0671706 -2.010664 0.06953766 1.8665621 0.1273261 1.7802993 0.501356 2.1017056 1.2001717 2.8067017 -1.3238462 -1.7112145 -1.2465916 0.6082552 -1.8812513 3.3227353 3.9082973 0.72364616 -0.20267399 3.549902 -0.3331028 -3.1378686 1.9613458 2.1371274 1.1640851 1.0921669 -0.5210548 4.505063 -0.6825489 -0.5952116 -0.34247723 -0.5783728 2.612406 3.3566444 -2.609462 0.4235955 1.4050258 0.9675801 0.7200217 -1.085088 0.39965153 -3.1617012 -1.2773763 1.1816266 -0.7040249 3.0967653 0.59876734 1.6795615 0.017909467 -3.6659436 1.3186201 -0.26300436 -3.263957 0.4414673 -3.9388323 2.9022453 1.8487712 -3.2009714 1.4193549 -0.05386944 2.6687982 0.039123863 1.168963 -0.029579297 -1.1515679 2.7978947 2.940213 -0.5710319 -4.545314 3.1413662 0.33765042 -2.6228957 1.242555 0.5676632 -1.1916478 -2.6001627 1.4511673 1.2601441 2.1279356 2.8781686 4.0025187 0.7178665 -0.1672806 -2.1635952 -0.061452225 1.9779146 1.3668412 -0.4615721 -1.2565914 -2.9865167 -0.50492483 1.213029 3.0275679 -0.92944586 -0.72822505 2.0063925 0.78352475 1.6856036 2.199183 -0.99284625 -1.1135132 0.3988536 0.1466875 2.4457169 0.2395553 -2.8544765 -2.1003222 0.63524354 0.70120835 0.0067297667 0.8891819 -2.6448724 1.4919277 -4.5517564 -0.2740679 -0.0012368411 0.38114232 -2.5315728 0.8013685 0.060966432 1.9650964 -1.743482 -1.4397334 2.0419664 -0.13132659 2.6237385 -1.5030413 -0.32642087 0.43265903 1.5419216 0.5674072 -0.4036102 -0.8297771 1.3883358 -1.7705846 0.47908103 1.4770405 -2.0153685 -0.19615841 2.697027 1.5737977 -1.1689649 1.4869059 -1.2190866 -0.28678143 1.9638661 -1.3350796 0.6416295 -0.9559575 1.6665716 -1.4629138 0.61470187 -0.729427 0.010882616 1.4708419 0.32989803 0.19696876 3.1207113 -1.1835461 -0.089607544 -0.038425222 2.8382351 3.113963 2.5732934 -0.3240038 1.7727722 -0.85040784 -1.1243827 -1.1052644 -1.8181237 -0.535782 -1.5731535 -0.08587662 2.8014357 0.2829978 1.1771235 -0.9060592 0.9790287 -0.14288573 5.893511 1.1056719 1.9528456 -2.827653 -0.7341565 -2.4088764 -1.3886635 -0.14164712 2.5184665 1.2189397	Ethylmalonate(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of ethylmalonic acid. It is a dicarboxylic acid dianion and an ethylmalonate. It is a conjugate base of an ethylmalonic acid.
304590	-1.7455906 3.9019828 -2.1824446 1.201974 -0.51752365 -2.9829483 -0.74524564 2.669937 0.9111485 -0.66438854 1.9770288 -2.4789963 2.04902 6.141232 0.52374375 -0.4928366 2.0273907 2.2057648 -6.66756 2.5470665 -2.387866 -2.7438982 -0.7890338 -2.0906694 -2.1637597 -1.6041968 0.3803153 3.3834915 -1.3775748 -2.0824187 -1.0237044 -1.7382733 2.4531243 2.1166277 3.692958 4.27867 1.7363722 0.89868677 -0.85974014 0.73858356 1.6172818 -1.0884644 -0.88235956 -2.2095494 -1.5064245 0.5725013 2.483441 0.14538518 0.46345374 -0.2088847 2.88921 -0.3960201 1.4230553 1.8628969 -0.628509 -2.658192 -1.0066494 -3.3028321 -2.1913598 -0.00018109381 -2.3644989 2.099411 0.56919974 0.6544202 -2.5463033 2.187534 -0.5381455 2.9999328 0.5007664 -1.506227 1.159296 1.5079033 -1.0632126 -1.3201239 -0.96911526 -0.41671365 -3.1125097 2.399146 3.2214992 4.8628545 -0.10961797 -2.532424 2.079685 2.1373043 -2.0149236 -0.27582857 1.1998055 -0.06168161 1.20893 -2.380493 -1.9463885 0.59460497 0.49763584 0.7619354 -1.5743626 1.2519274 0.17094854 -0.6923654 -2.6421862 -0.74278814 -1.4401486 -1.3169631 -3.7886753 -1.5338612 2.4950693 -1.4042597 1.9518374 -1.2177747 -0.06509921 0.9513073 -1.3060294 -3.2918324 -1.764908 -1.6714656 2.23324 -1.0761495 2.075253 0.5501172 1.427911 3.7185273 1.9981718 -0.555796 -3.900698 -1.8654635 2.9707084 -2.8352058 4.6537037 0.9500047 0.7850863 2.3855107 3.8277717 -0.85276836 -4.342754 1.1557674 5.1712427 0.834397 2.0426939 -2.584004 2.7876024 6.274983 0.4507543 -1.7213804 0.21308662 3.9891284 4.4429464 -0.3573105 -0.7239808 2.5275044 -2.8306258 -0.74383646 2.5978985 1.1243092 -8.896698 -1.0857284 0.07367776 -1.821904 4.059478 -1.278075 1.0340785 -3.7125628 -0.87125766 3.1912246 -3.350931 -1.7752002 3.0387447 -3.8729322 3.0219026 1.864947 -1.1234862 -1.8604797 -1.483829 0.42686236 2.360441 -3.0958095 1.2735852 -0.7915443 1.3145901 0.23301907 0.95230716 1.0762411 2.1883805 -1.6192545 -1.3828217 -0.99962056 2.7111886 -3.7397609 -2.5098357 1.7356086 0.07997735 -2.3492212 4.894983 2.0900455 0.8753051 -0.8592285 -2.3816292 1.617323 1.6966097 -1.8031886 -1.7679667 -0.97148 0.43446517 -4.7108393 2.2072 1.0152502 0.5793287 3.4083967 1.3145663 -1.8765348 3.2531574 1.7164468 1.3144374 3.9538543 2.0720315 0.87583166 3.6223862 -0.8752862 0.86000633 0.9597602 -1.8134841 -1.4026589 -0.4565045 -2.513794 -2.5079796 -0.9178853 -2.7801595 -1.0915208 1.1301105 -3.6081133 0.87189907 -3.0894885 -1.4227606 1.9897925 1.0282396 -0.06865049 -0.71947193 -1.7966229 0.106689036 -0.6036859 1.3593261 -0.12845325 0.59523064 -4.411485 -2.54646 -1.2332428 1.3524076 -0.71726805 1.2875091 1.4605513 -0.29319227 2.234886 2.6855843 1.9598075 0.59802175 1.2105417 -2.72588 -0.511271 2.4491532 -4.247153 0.9373845 -1.0209057 -0.22414052 -2.9286215 -3.3723087 0.26648214 -3.9198828 0.7911692 2.054113 0.48521784 1.0992422 0.30205524 1.523523 0.076636165 -0.36762607 3.0584805 1.9783983 -0.14116487 3.0256295 1.5273031 0.40159026 -2.2831173 -3.5710764 -1.8878642 -3.4442008 2.582249 2.4060361 -2.4583962 -0.40008506 0.7806372 2.776766 -0.19167903 -0.05492375 -0.30011642 3.6112561 -1.2648199 0.23809524 0.1235881 -0.35342425 -0.11646951 0.9385239 0.777024	5-formyluracil is a pyrimidone resulting from the formal oxidation of the alcoholic hydroxy group of 5-hydroxymethyluracil to the corresponding aldehyde. It is a major one-electron photooxidation product of thymine in oligodeoxynucleotides. It has a role as a human metabolite and a mutagen. It is a pyrimidone, an aldehyde and a nucleobase analogue. It derives from a 5-hydroxymethyluracil and a thymine.
72715800	-1.785972 8.43143 3.1083515 -2.7515614 -3.9664657 -16.30114 -1.8343668 0.65776014 2.8209374 2.1688812 4.411454 -6.7155166 -5.177587 5.609775 1.0188222 -1.5522336 1.186744 -3.870699 -18.722939 7.60858 -7.9878654 -10.749262 -6.2733154 -5.1810117 -7.9033055 2.851937 3.0585384 5.907936 -0.4024154 -5.9875836 1.1525705 -4.8885 0.2824221 6.511272 12.315482 3.5900612 -2.697479 6.029507 -1.0102297 4.2863445 -7.433408 -0.79765403 -2.5909576 -0.12559426 -3.7285762 1.5809641 0.34828776 4.0571027 -2.9022129 12.098379 8.231118 0.426732 5.5162067 0.9433888 9.3439665 0.95199955 -0.26625133 5.707818 -2.774384 -1.961034 0.8170641 -6.792447 2.9813602 5.232863 -4.226078 1.3260697 5.2503004 2.4280608 -0.6884792 -5.2847023 2.6511848 6.6467643 -6.13677 1.9002665 -3.1432507 -2.5494401 -9.935149 5.74963 -1.065937 5.234699 -7.10545 -6.251246 -2.099581 2.6618383 3.1862438 -4.8718424 4.759988 4.144862 6.7800727 -0.73951715 -1.0148319 -2.9620826 -1.0181035 2.1516232 -0.8933548 1.0001078 3.3461273 2.0411453 -3.0172024 -0.84378135 7.390279 -0.34110054 -8.560305 -4.1717634 3.5648172 -0.6637057 -3.1389823 4.201052 0.84136724 1.0323619 -5.1514177 -1.5511153 -0.2996069 -1.0112793 8.525224 -4.862272 -3.772481 4.186457 6.9524655 5.673787 6.942413 2.3220885 -8.775668 -1.9901614 3.0833504 -11.635267 10.967578 9.701082 -8.051529 2.8690128 3.2233052 3.4568706 -7.8112326 7.428732 13.189129 0.15358965 2.0151517 -3.1860604 12.255207 5.088905 -4.9196777 -0.386537 2.3920631 5.9201994 15.094657 -7.796489 -3.692702 8.718507 -5.6359334 0.06298275 5.071767 1.8360752 -9.769571 2.078957 2.3192344 4.2111998 10.812231 5.9164443 11.016759 -2.9705696 -11.187127 3.0204487 -2.8282285 -4.3063545 4.2982206 -2.3036842 17.187479 3.4282389 -4.568215 1.3141639 1.9753742 9.746757 4.0367346 -2.8460293 -3.138678 0.8339362 11.183212 8.8809 -3.1149316 -7.163705 -4.33506 0.36654893 -9.0893 1.7567526 1.8430862 -1.7676628 0.5203178 -4.1139674 4.7024546 1.7719742 6.3125343 7.02621 2.7283926 0.87014997 -0.2360377 5.0589437 3.0279195 1.9279692 0.8691428 -0.9618689 -0.62173015 1.5614706 4.701614 7.0919156 5.6390443 -0.3263065 -1.3216082 0.8682155 3.798606 4.0061264 3.9874597 -2.5354319 -4.1538587 -0.77888095 -2.6808324 4.4719944 -2.658297 0.18479528 4.8183136 -4.0932407 -2.3616655 0.11457116 -0.5318374 5.772102 -5.625778 -4.188394 -6.0840282 1.9844509 -1.5366936 5.8817897 0.58547676 3.212657 -0.009580225 1.7236503 2.0232852 -3.762875 6.2978735 -1.1675214 -8.520129 -4.3090725 -2.1090097 -1.9374264 -0.0062265545 -2.8175368 8.67254 2.0751557 -2.8116155 -2.9386802 -3.3368134 1.3151364 4.6008697 3.4351788 -2.5880659 6.6630754 3.2566633 2.621144 2.2877047 -7.5707126 -2.6515934 4.2838826 -1.24049 -4.737001 1.6685148 -1.4233904 0.5820505 -0.1277619 6.411179 2.05697 7.8218155 -3.5140727 1.0192349 -0.83947897 -2.2548907 1.4548903 11.687668 11.238021 0.889745 -4.4572887 2.8969908 2.2763836 -1.2017081 -1.1369524 -0.58670795 2.1356013 10.1953125 -3.475415 -4.711886 -1.3262396 8.207179 4.0378184 5.2716103 -2.3998888 11.886161 -6.6774673 -0.017954469 -9.297632 -4.2261596 -1.221009 7.293194 2.1291208	3-O-beta-D-glucosyl-D-glucuronate is a carbohydrate acid anion that is the conjugate base of 3-O-beta-D-glucosyl-D-glucuronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-O-beta-D-glucosyl-D-glucuronic acid.
51405081	4.357444 6.043974 1.4726214 -6.6336994 -0.6496 -5.2748413 -4.200011 4.613782 -6.576154 4.641026 6.803313 -6.721615 2.5272715 -0.055543095 -0.48213398 -5.0217996 1.5809157 3.9042203 -9.457709 1.4975169 -4.7607765 -4.5403647 -1.2010341 -10.052492 -3.7826078 5.698111 3.6226346 8.732399 -5.0374193 -6.110881 -0.7946018 -4.7138495 -1.8358985 5.438738 8.840173 5.6471653 -1.7849894 8.459299 -1.4915498 6.1682954 -0.6559968 -6.7866073 0.23502272 -0.5291235 -7.750458 2.5376256 -1.6973606 1.6924545 -1.8439382 3.0295405 6.496496 3.8771532 4.947211 5.3760896 2.1772566 -4.6336527 0.4694382 -0.7561374 1.0415003 -3.382049 -0.0041114613 -7.983891 0.15585554 8.903122 3.8926783 0.73399055 1.2255388 -1.3340938 3.6655014 -4.8297915 3.2014165 -0.7094103 -5.396403 2.1985435 -2.9544704 1.1582673 -2.8789034 4.948313 1.7380852 2.3062062 -4.983873 -1.2650822 0.95304173 6.8897285 1.3678961 -1.5498854 -0.2875486 1.5101732 8.499968 -4.11325 2.2928605 4.4507036 4.855008 -1.3113513 -0.6195639 0.96416104 -0.06469818 -0.07755058 1.647649 4.1491833 4.551273 1.8900944 -4.938045 -2.159202 -6.2273417 5.039933 -0.9445576 1.4211764 3.1590457 6.1070924 -4.707458 2.0471528 -8.438741 -2.6768823 0.21638237 -0.5547441 -3.062313 4.2798553 5.212919 8.365242 10.724277 1.1291718 -1.5988512 0.49569878 4.014662 -12.569886 6.51302 9.340313 -1.5533682 4.9656763 9.234139 -5.11087 -3.6700819 2.407849 5.9449854 -3.8700328 2.8010464 0.95251125 11.667317 0.58042157 -3.598756 1.1007526 1.5718113 5.3478174 8.134467 -12.523161 -3.4971323 7.2709384 -5.551551 0.08870219 -0.0738484 -1.0848222 -7.6334796 2.6316311 -1.7456557 0.2533619 2.53644 7.9556103 11.248159 -0.69999164 -9.262322 4.8234897 -1.847899 -5.8831143 6.8326044 -0.45421317 3.7515535 7.8156633 -3.441644 5.3961225 0.87101305 8.366899 -1.3925465 1.8321579 -2.4797244 0.9012612 10.598412 4.0978546 -6.986365 -9.036896 2.727399 1.4728384 -5.9436307 0.6152158 5.6008134 3.3909051 -3.7160904 -0.24890505 3.7840123 7.2872972 2.9574146 11.012012 -1.130835 -1.8812267 0.595282 3.3891895 3.6170697 4.1976037 4.7291613 0.9081153 -2.5921268 0.6037136 2.0336878 1.8816296 1.4841095 -5.2352805 1.1924067 -2.0200343 2.8591642 -0.23374045 -2.486416 0.8741201 4.840154 -7.136668 2.4664028 -2.8282118 -3.4589894 -4.2521358 5.8453736 -2.828421 -2.2851462 5.754732 -4.2209687 4.1153154 -13.9291 2.2420547 -4.7667966 0.36517414 -4.6930227 5.5019894 1.0861828 1.7689202 -2.1446362 -3.7285097 2.7209349 -1.5330516 7.3170137 -2.405676 -4.0607524 -3.2258196 -1.7818899 -2.093893 1.9353406 -3.5883505 2.7105968 3.772383 -0.608664 -0.56893426 -4.0579147 6.5194297 6.3551455 0.53981143 -0.54790455 2.6794288 1.3459766 -3.8301923 7.3273654 -3.4578462 -6.311703 -4.3574142 3.6123517 -5.080846 -1.7645049 -3.4951968 3.2570078 2.8167691 4.06067 -3.9421196 6.990488 -2.420447 -3.7432425 -2.654374 1.8533345 2.5683215 0.6611693 8.764563 -0.78060395 -0.15968305 4.8242297 -3.8774054 -6.1743546 2.297022 -3.175077 -0.2648385 7.351591 3.9280822 0.9213446 -1.3425295 6.018607 5.1922927 7.3787136 2.9068158 4.479332 -1.2528944 1.323447 -4.3374233 2.4374187 1.1995364 3.883635 3.1516461	9(R)-HODE(1-) is a hydroxy fatty acid anion obtained by deprotonation of the carboxy group of 9(R)-HODE; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an octadecanoid anion and a HODE(1-). It is a conjugate base of a 9(R)-HODE. It is an enantiomer of a 9(S)-HODE(1-).
5281162	4.6313643 4.3067656 1.4687314 -4.0825343 -0.70699 -3.08086 -4.1743608 1.819792 -4.978747 4.1552916 7.999817 -4.003799 4.236722 0.5000275 0.39117587 -3.422937 2.9198003 2.3481462 -7.185086 1.6380162 -1.0835683 -2.2052538 0.39595628 -5.352223 -3.4830208 0.5287137 2.3601222 6.269692 -3.4337518 -4.5167885 -0.048466764 -2.228298 -2.6237638 2.9087543 6.9203677 3.2399197 0.014144123 4.2214484 1.3681958 2.4701202 0.4683134 -1.700793 -0.50959504 -1.98656 -2.9010324 1.4031557 -0.9197792 0.45344746 -0.65120256 1.2000422 4.471459 2.4197366 1.1521224 3.065178 0.4009599 -2.8813238 -0.7705443 -0.47489017 0.6399528 -1.7398592 -0.41709197 -3.5301325 -0.71147364 6.477517 1.8753963 1.9169997 1.182317 -1.0017292 3.7610462 -2.7333128 2.1207495 -1.6472925 -4.199445 1.1711124 -1.5675776 0.70748097 -3.637718 4.9813886 1.7092612 2.720771 -3.0040545 0.5006291 0.048480675 5.8410683 0.85765576 -0.5794814 -1.914601 -0.27387264 6.699681 -3.1137872 1.7113822 2.4782586 3.197163 0.31217152 -0.37738538 0.04853633 1.0689075 -0.45524377 1.5104792 2.0682602 2.2702842 0.36368275 -2.6007657 -0.3213831 -4.0226865 3.6280954 0.6712126 -1.0351094 0.97396874 3.6647239 -1.7228612 0.19595474 -6.254417 -2.778811 0.28070164 0.41322285 -3.1528978 4.5783095 3.268751 4.3334837 6.3563647 -0.93459517 1.7542746 -0.5012782 3.3998125 -8.819863 4.8051314 5.3785267 -0.010663003 4.627979 4.9325743 -3.0596766 -3.9173954 3.7855568 4.2351365 -1.0641923 1.5543944 0.98819685 6.593758 3.0437787 -1.452337 0.932201 -0.27014527 1.3977106 5.118029 -9.018473 -2.7158828 4.6187935 -3.0537748 -0.09347269 -1.3336692 0.0363532 -4.249327 2.2510283 0.16725731 -0.3770222 0.25647876 4.824623 7.8093805 -1.8629626 -6.654613 3.031516 -0.88611996 -2.8792834 4.810709 -0.12904344 3.4425526 6.898476 -3.5886872 2.4712448 1.5881358 7.045763 -0.7931144 3.2428854 -1.7973626 1.0447359 6.977715 2.7084146 -4.0406985 -3.637339 1.6769028 0.81185126 -4.238075 -0.3335853 2.9403677 1.4322014 -3.0364182 0.122290544 0.117201336 2.5092595 0.8923168 6.4649887 0.96460044 -1.1199774 2.6714406 1.9222864 4.493761 1.2030545 3.0235057 2.2862797 -0.64071214 0.45859295 0.49417198 1.2549809 -0.34457773 -2.598081 0.98125875 -1.8198235 1.6954273 -0.13917935 -2.4932885 0.6432848 4.2940917 -4.301133 2.3767014 -0.7749811 -0.736092 -3.5212846 3.64724 -0.7148118 -1.2976445 5.445176 -4.242891 2.3904524 -7.9528084 3.085916 -3.4674947 0.28805748 -1.4602987 2.146677 2.6288157 2.2614882 -0.06167721 -3.143893 0.4670572 -0.08959093 3.6175303 -2.4741008 -3.2749372 -3.6381845 -1.6324706 -0.30439568 1.854512 -1.3573028 -0.15052822 2.5676796 -0.09139529 0.021192402 -2.3466563 4.158837 3.1963553 0.869543 0.16055034 -0.40038618 1.0238376 -2.728224 3.6409864 -1.4738071 -3.1026554 -3.2180195 1.8418057 -2.6893284 -3.24098 -3.1085863 1.4549034 1.8528111 3.2957304 -1.3164053 3.8282576 -0.62674093 -1.5436246 -3.1780562 1.4582148 1.7768049 -0.5378667 4.7107735 -0.9406711 1.0891905 4.0848155 -1.6792643 -4.5874543 2.6329885 -2.9651961 1.5617102 3.4247828 3.6371593 2.422891 -2.3820662 2.9003952 4.1197395 3.8744392 2.0852964 2.325592 -0.4599481 1.7737224 -2.3188467 0.6481943 1.0577838 1.039717 2.7425766	Ethyl (2E,4Z)-deca-2,4-dienoate is a fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (2E,4E)-deca-2,4-dienoic acid with the hydroxy group of ethanol. It has a role as a plant metabolite, a flavouring agent, a fragrance and a kairomone. It derives from a (2E,4E)-deca-2,4-dienoic acid.
123719	-3.248231 4.578981 -3.5086322 -6.277191 -1.150807 -8.895672 -4.039427 6.6667266 -5.416362 4.733225 4.915854 -11.252918 1.159097 3.874078 4.489924 -5.367008 4.782026 -0.2962256 -15.510854 7.1792355 -5.267957 -5.937712 0.1331468 -14.049713 0.5281832 4.7486415 0.051723838 12.55049 -4.816336 -12.843535 -1.520128 -0.5600597 1.7461139 9.332209 0.57510906 9.019228 -0.6241285 15.681015 0.54600054 4.8342605 -7.7303796 3.1161723 -0.92181456 -8.820723 -3.851478 0.49791187 7.661728 -5.96594 -0.5495399 7.9361844 9.334195 -2.2887242 5.955268 6.908886 3.4291983 -0.56583667 -0.42897853 -4.460216 -3.5907779 -2.2636633 -1.5405452 -4.9730043 0.620021 8.273289 -3.8909066 1.8512082 3.1251645 -1.3108597 1.6116681 2.688867 5.6310987 1.3566611 -6.769846 4.1279116 -5.9411087 -2.63139 -5.8391957 7.241583 11.436048 8.589016 -0.6426829 -7.0353074 -1.1405208 0.91384506 3.2258956 -4.0068607 -0.5451086 6.5090475 11.106167 -2.8780756 -4.6743217 -2.5238552 0.64771897 1.9040184 1.1138383 2.7156553 2.2132733 -4.969119 -1.1750025 0.85686225 -0.8105776 -9.164394 -8.99966 -4.944347 -3.3739514 2.1093655 -1.7993091 -6.1869693 1.2246597 6.9551597 -7.2738276 0.8974569 -10.584354 -3.5359066 6.1713853 -3.114755 3.4439526 7.0296264 -2.9394119 10.833003 6.571348 -0.08868472 -6.885893 -4.4114757 6.8583484 -14.546689 12.331074 10.395421 -4.406657 5.3625016 11.67754 -3.259789 -12.745256 6.2276273 12.297755 6.868237 -1.5728295 -2.444223 14.692827 6.0330544 -9.21478 -0.54085755 -3.5017054 3.598651 13.391875 -16.117012 -2.7067347 5.8552284 -6.756685 4.2426906 9.451094 -6.4287395 -16.066229 2.0657077 -3.3857317 2.4077525 11.17253 4.065403 9.44583 -7.181382 -12.010966 -1.1867713 -8.309221 -4.733749 7.534571 -6.7949705 15.939238 11.732895 -6.059091 3.1880097 4.9611907 -0.17502248 10.9916935 1.9976478 3.9667084 -3.5902276 13.74631 7.6531854 -11.603309 -1.7009696 8.128498 -2.2166138 -12.260411 -0.55183613 5.6837134 2.9415064 -10.719079 8.500537 -0.60574615 3.6625504 10.780074 2.9651499 1.1993947 0.5535164 -4.789439 -1.9591291 5.2974043 2.5118375 1.6328489 -1.011085 -5.78636 -7.188344 1.1840932 6.9464593 -0.8017896 -2.84468 2.1015816 0.1417857 3.0616932 7.2605457 -3.1661868 10.0567465 5.049233 -2.812748 11.071834 -0.5957813 -5.8477845 3.6262958 4.987741 -2.0603557 0.46051073 -3.168903 -13.011684 4.254105 -14.05752 -1.4463773 8.050983 2.407802 0.29308903 -4.184403 6.860635 12.341911 -4.2974315 -7.2307568 -1.1866384 5.433472 2.8975735 1.8864884 -4.1540165 -0.5337331 4.506271 -1.1189156 -5.6090646 1.0476853 -0.12171844 -8.187136 5.3747807 1.4538411 -7.867802 2.2905097 7.5352335 4.037393 5.648876 0.9800048 -6.7595177 -2.716158 7.610707 -6.3316584 0.37247655 -9.455961 3.5239253 -8.704486 -0.9504865 3.4110303 -3.9581153 4.1927314 0.59910244 -3.1721807 1.0267115 2.4725082 -1.662309 0.124268726 8.98849 9.5230875 15.135313 -1.9930401 -3.774928 0.29906577 -0.40055957 -3.2828348 -11.717437 -6.8406415 -1.4200492 1.0976111 5.0820136 -3.7108486 9.129958 -2.4186473 8.444162 -1.4965614 6.308133 -1.8400601 11.167503 -5.4650054 3.9974577 -10.190993 2.2333932 3.1170495 10.472394 7.244401	5,5'-dimethyl-BAPTA is a polyamino carboxylic acid, the structure of which is that of BAPTA carrying methyl substituents at C-5 and C-5'. It has a role as a chelator. It derives from a BAPTA.
45266664	1.2718943 15.574551 2.5366755 -27.007095 0.02101348 -31.49542 -13.657968 9.504142 -17.605417 6.2234216 19.753063 -24.858131 3.9324043 -2.1390505 -0.99405396 -13.791665 -3.0019825 0.37271306 -21.254383 12.490338 -26.978037 -11.187515 -12.6425 -21.384964 -8.499108 6.302545 10.976223 17.337004 -11.545823 -18.415737 0.78054214 -13.319364 -0.68777394 15.35469 9.182015 8.174196 1.2734852 9.056163 2.929007 22.529667 -11.681929 -5.7042527 -1.0100836 -2.883395 -24.121359 -4.8727603 7.8478575 1.3401442 -9.519327 17.674252 22.308168 7.2078776 3.7547615 12.325294 10.549982 -2.9040883 10.017262 -1.357046 -11.73323 -4.0096765 -0.8845789 -10.259309 14.256578 9.91805 -13.968769 13.360401 10.314016 5.8365703 0.43891567 2.9304333 -0.6240655 17.715672 -21.23659 -2.9504294 -12.733156 -0.34411097 -14.931308 0.8848814 5.795988 25.385487 -17.514374 -13.035071 -8.344512 17.792133 11.088332 -12.351201 7.824711 9.4174385 19.390554 1.399693 -3.1627827 -3.735371 -8.811938 9.643914 -6.49209 7.7837443 -1.2649794 1.164351 -19.810047 3.4816573 4.960225 0.23578621 -17.201942 -13.752417 5.847944 -10.149388 -5.1270227 -8.210145 -3.2105968 18.537943 -16.38385 -18.329227 -16.479078 6.632571 15.855753 -10.752407 13.201896 12.636159 11.98185 17.753407 11.499632 -5.2864957 -16.287922 -0.7803254 18.923145 -25.402512 30.0109 31.7386 5.247093 5.739697 32.579407 3.1148808 -23.594954 19.340746 19.366901 -1.9232004 -5.423303 -9.188949 30.147402 2.168749 -3.9303246 -10.35837 8.508616 20.153477 27.98272 -29.326738 -0.26198804 13.137891 -21.234308 1.1599408 11.290985 -1.7278054 -22.35041 2.569468 -3.1632397 -3.956082 18.459713 7.89959 16.846533 -14.191653 -23.077106 1.6432351 -12.64557 -22.341347 9.558781 -24.63747 35.060085 10.521218 -14.123139 -1.7711395 -12.530253 12.412187 10.647443 1.9622154 1.9168284 -15.096009 26.266462 22.925907 -29.417313 -34.69561 24.655935 -1.3067936 -14.085868 7.9464855 19.336258 2.5951488 -13.799248 8.286797 8.247937 18.85816 31.363113 18.288332 3.7238767 -14.362344 -16.451857 0.19793299 9.300107 6.150113 4.4872365 -5.5705357 -6.661791 -20.2099 7.267996 15.08851 -3.3069413 -2.349781 16.53856 11.732493 17.934652 19.527508 3.9759662 5.3227444 4.2880926 0.82227856 10.809354 11.970961 -20.64851 0.53754544 5.0541306 0.33187026 7.980082 -6.7595525 -16.826204 0.45263886 -27.651896 1.8870643 0.4738549 -2.7528121 -18.66992 10.756355 -3.5158768 11.59894 -17.23565 -9.6187935 12.124234 9.466197 10.45204 -0.5327876 2.849321 5.421279 12.079728 -0.58433914 -6.8207693 -4.811367 4.193191 -13.626989 0.25576264 1.4490036 -17.115498 9.818766 21.410183 14.429515 2.0261889 11.972959 -12.5418215 6.314325 20.55403 -14.560808 7.8104806 -8.4501505 3.039214 -14.0278635 -8.249029 3.7111864 -1.6228591 2.9518905 2.578009 12.864322 20.497871 -2.282509 -5.403331 -0.46356952 7.4898977 18.636412 28.326944 -15.216722 4.870665 7.1364126 -11.250474 -5.1596184 -15.397226 -7.4281697 -11.160782 13.342547 22.41516 -3.768694 5.3606415 0.4525139 10.604106 -9.460078 30.12671 1.0830201 16.614168 -14.468804 -6.022327 -20.261333 1.0237308 -0.873026 11.803842 9.911662	Ile(5)-angiotensin II dizwitterion is an amino acid zwitterion that is the dizwitterionic form of Ile(5)-angiotensin II having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It has a role as a human metabolite. It is a tautomer of an Ile(5)-angiotensin II.
5280604	3.2433748 10.618932 -5.554595 -20.820118 -8.839179 -9.488515 -6.5313306 13.936068 -7.759906 20.259945 18.01087 -13.19884 15.821805 9.1806135 9.35633 -17.671871 12.201833 3.0923796 -32.720196 -12.366458 -0.032906294 -14.555506 -12.988837 -22.944546 -12.15748 -2.0796256 6.684539 40.82075 -13.418374 -16.189955 -4.859221 0.48881397 7.3055263 6.2367663 25.825562 12.156149 0.028296754 14.032988 0.28202844 -1.0206944 12.327432 -7.587309 -1.7398596 -19.765509 -23.38473 9.505219 1.3461634 4.183474 -3.4795253 11.009341 20.296103 -9.600017 21.790722 22.96529 16.07515 -9.072 -8.601812 -7.4972415 -5.154103 -18.722404 13.195464 -17.06885 4.6626573 30.189154 -10.583195 9.940324 6.665214 -9.456237 22.328384 -0.06290056 12.655916 11.880672 -31.070152 7.817206 -7.113919 3.04384 -18.18765 8.011436 10.408048 -11.77239 -15.2210045 -0.32806298 -7.6003914 10.238268 3.0873256 0.30588585 6.418085 -5.236058 18.656536 -7.244146 -3.8562524 8.741617 25.007769 2.7868714 -1.9734577 -0.9734405 17.517828 -0.91243935 12.187232 -3.5811627 10.85168 0.75745344 -20.053688 -11.505823 -13.207433 10.661108 -1.4515257 -4.55117 16.304426 14.389257 -11.475729 5.7163935 -27.923647 -3.7713358 -5.9167213 -9.879644 -12.22882 7.7024755 15.023802 29.873606 24.429518 4.5219803 16.175491 11.301162 4.9330044 -39.19826 24.259184 24.467968 -4.880119 24.100597 16.03063 -4.6318445 -24.624376 16.448387 26.075483 -6.7082024 1.0025305 8.889365 47.382275 23.618433 -17.204662 0.8791362 -3.9143949 18.772217 17.417633 -59.023228 -7.248398 12.418276 -37.174015 6.5074477 -11.214837 -0.6883523 -40.721046 16.189602 9.251034 -2.977872 17.803331 33.283855 42.173134 -16.748219 -36.63516 10.274776 -10.649014 -22.44254 8.268042 -3.7300508 7.5978775 25.357735 -19.232407 5.8573065 12.34751 27.385279 -1.552657 8.785858 -16.010256 -9.414917 32.86699 22.10532 -12.612651 -14.394363 -0.6562097 0.62050587 -19.481472 -2.4252536 23.61745 8.548175 -10.059805 0.39501846 1.1577426 4.9533434 2.3194382 34.469105 12.405043 -11.140006 2.5882256 6.1440864 19.214602 1.3604021 3.2510662 11.330503 -5.765561 0.41147184 15.135632 14.5595665 -1.2830533 -5.3177805 6.164563 -9.299332 8.944842 4.45549 -15.291344 9.7838745 0.76098406 -23.2717 10.572591 -6.261917 6.560429 -1.1828476 24.351486 -5.128698 -3.1668983 22.757895 -18.098959 12.982233 -32.27426 13.489986 -11.023905 7.5783353 -1.628724 6.7698636 3.393778 7.459096 -12.299353 -14.842968 7.4533734 3.0441551 12.240511 -15.535453 -12.433113 -21.304619 -3.885327 10.621937 0.8061554 -10.506625 -3.1169884 8.790644 -1.8827775 -1.4558369 -7.981614 21.496048 8.731812 -2.3397954 2.0089147 3.6503484 5.0173883 -6.6461334 13.186409 -18.184288 -8.931401 -6.4573374 -5.20543 -27.220829 -11.515025 -0.091241434 3.7156162 16.400755 11.799852 7.379471 11.473815 -8.3575535 -12.677138 -4.944124 12.827374 4.6032023 3.0521455 21.450035 -3.110097 -1.4118369 10.994341 0.19437048 -24.073559 22.649105 -18.454084 -5.7019253 16.708939 -5.96525 -2.351292 -5.8175635 26.753033 18.595802 21.336044 6.80942 13.713742 5.8606596 -0.81330585 -15.467143 3.878962 13.074931 8.646013 7.0266137	Undecaprenyl diphosphate is a polyprenol diphosphate compound having eleven prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite. It is a polyprenyl diphosphate and an undecaprenyl phosphate.
71581174	8.698292 20.901838 6.800465 -9.926278 7.7260427 -25.321556 -4.7994447 17.755774 3.1526103 14.073942 18.000404 -16.983402 -2.4240773 5.980178 4.7407184 -11.909045 3.5939317 0.4095478 -33.28355 11.634125 -23.944382 -19.963717 -17.559525 -20.416435 -17.335026 9.647487 4.6287303 19.086058 -10.139309 -16.92608 -0.5768717 -4.559779 0.93561405 17.351154 20.529549 10.208972 1.9932071 23.233957 -1.7079402 7.9663124 -15.067853 -3.3600786 -3.9894774 -8.418368 -20.50857 1.2243029 7.2231975 0.8723679 -3.7928867 10.314599 24.363573 0.5787915 15.2270565 11.6486025 19.875093 -8.016564 4.7992973 -2.2815688 -9.133933 -12.996544 5.4819937 -16.278658 10.585312 17.039766 -0.20832376 -0.5191231 7.925266 0.40026277 5.675204 1.5973058 0.3110277 6.767824 -20.919584 9.542375 -3.2074928 2.8047795 -18.065632 8.999725 6.478385 6.4365587 -11.49247 -11.607539 -1.120466 9.508171 3.720192 -3.828009 14.653688 9.928345 20.010586 -9.440518 -3.3418508 1.6220303 7.123741 2.3647017 -7.295037 1.0732348 14.817765 -1.9344119 7.3145657 5.9528522 11.77379 10.393565 -12.236494 -2.44791 -5.563987 -1.6136657 0.6058045 -0.61605793 8.240775 24.603237 -20.311148 -3.435698 -14.701229 -2.660832 16.109056 -0.3339514 -3.16553 1.7281345 16.164421 15.33398 22.89288 -1.3664213 -27.601887 -1.2164416 12.053929 -26.782244 30.369455 19.784784 -2.0639358 21.688978 17.178146 -2.2619119 -18.782202 19.716574 26.077991 0.25438857 8.986482 0.81217694 30.868774 13.75677 -3.6244247 -6.3882194 3.4601085 18.257483 30.46558 -26.908117 -5.2251587 29.106342 -23.818472 3.7167778 15.658825 1.5140226 -24.807621 2.6400983 -7.1354785 5.9119225 20.217327 23.780073 26.522373 -10.160772 -16.363087 3.3869483 -21.829903 -13.745934 11.900414 -11.862965 28.990366 13.932849 -19.70599 1.7819196 8.16907 16.134256 10.525608 -6.9037313 0.34111053 -6.9152765 27.96201 12.159458 -3.5801582 -12.046942 2.2525895 -0.10931699 -9.0943985 -2.5930607 14.005755 2.0370524 -4.1285033 -2.2292814 6.441601 3.4082692 15.130257 17.887064 0.41894338 -2.6625817 -7.9322286 4.921728 2.8228567 -1.0715423 -1.4233606 -1.3997777 -11.467783 -11.430487 12.089864 18.659626 3.7749095 1.1388493 3.023348 -2.815275 13.656205 14.093313 1.4119569 2.23445 1.7240776 0.7470682 -1.6803778 10.363696 -7.1271257 6.3398705 15.77327 -2.1493158 -3.748478 -5.9152346 -9.811137 8.916648 -23.395237 -10.047549 -5.853669 0.3811484 -1.7761611 0.92504257 -1.6032044 13.999951 -7.404778 -8.716105 3.1920164 1.5232086 22.400023 -4.636116 -3.416224 -4.2138305 7.5693316 -1.0662166 0.49009264 -8.424021 15.545374 0.37448376 3.6171694 -6.988967 -5.236701 1.2499601 16.217966 7.8445616 5.5047245 1.297118 -2.7791536 6.8918505 7.476742 -21.346365 -7.0051436 -5.055686 0.15750153 -10.195529 -2.3678086 -5.4258733 9.519882 -3.2876909 5.58953 1.1115515 13.176101 -7.375876 -1.177703 4.538819 13.972863 0.19580875 23.33985 8.261981 -2.0838227 -15.1824665 3.3014803 1.8926662 0.34030896 -7.6274123 -9.772108 0.09885982 17.239172 -7.1385374 0.23735593 -7.8902235 9.651493 -3.6768794 19.659334 1.8962591 17.232592 -7.6068707 4.87456 -21.177303 -1.7669178 9.099941 7.428212 10.010245	(R)-3-hydroxylauroyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxylauroyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxylauroyl-CoA.
11690019	-0.14843768 10.663612 -4.258367 -6.016289 3.525926 -8.671955 -13.892374 5.2010946 -2.7931232 5.530151 8.976683 -9.858364 0.86326873 12.121145 4.1529007 -4.5046577 5.3518906 0.99840343 -15.794841 6.161784 -6.926302 -1.4973708 -3.7432494 -7.072819 -3.5187638 -3.2061293 -1.9891241 7.1383395 -1.0988681 -6.8223267 1.1343772 2.5326252 3.8234558 7.4715962 2.972123 5.4049335 4.5437403 4.3241262 3.6859074 -3.4145002 -2.8617687 2.973373 0.81949216 -5.2883787 -5.7847238 -4.226255 8.802552 -5.124178 1.1661727 3.13921 8.249959 0.91825926 4.6316156 6.2932334 -3.0088897 -0.7187187 -0.27387294 -7.735933 -7.448938 -4.994896 -0.072761446 -0.54191613 1.4284011 2.9758008 -4.419431 0.78548443 -1.3199729 1.1174452 -2.2281415 8.867582 -0.07792717 2.066655 -7.123015 -0.987483 -4.4795804 2.127473 -4.8702435 9.225383 9.604942 10.35426 1.0800519 -5.77726 1.7749174 4.4442115 -2.8343716 0.04722952 2.4758883 -0.31587607 10.698079 -5.752857 -6.323676 -8.679613 0.12191045 0.29461598 0.14851579 2.7171218 0.54999536 -1.4765438 -5.6285634 1.9588449 -1.5632402 -6.1049643 -7.7928405 -3.055385 3.20008 1.174583 4.5455027 -4.0172973 0.66591054 4.647932 -5.9714985 -4.1144114 -7.3393216 -5.491108 11.108277 -6.677814 4.640674 4.5046287 4.827737 8.516072 6.7437253 -5.3034077 -11.436187 0.09630659 12.231033 -6.8663836 14.496956 5.942102 -0.29628348 5.7388954 9.208613 1.2788998 -13.535848 7.286498 14.937446 3.8242471 -2.5929215 -5.410129 6.3437157 9.94895 -1.8052728 -2.9513288 -0.10692489 7.4170313 11.396545 -9.1018 -6.0903344 7.2455177 -14.230237 2.2554655 13.011388 -4.602213 -16.170588 3.3137805 -4.849941 -1.7863743 7.6896095 3.6357489 3.7407086 -11.730359 -1.2332047 -3.9174333 -10.541063 -5.2571335 5.549495 -9.551322 17.385973 5.162745 -1.5468899 -2.281746 -0.26194632 -5.9291954 12.552731 -3.0662253 7.6245694 -5.192459 5.0483494 -1.5621831 -3.2175505 1.0672553 9.838684 -2.6409957 -0.042537697 -3.2268474 10.586726 -0.12653472 -8.397214 5.2304416 -1.4991884 -0.7455121 15.40539 -3.7151833 -2.3837428 -5.2211437 -6.7574058 -3.301596 -0.02399069 -4.6762595 -0.31500745 -2.2914796 5.1553893 -10.948589 3.4200537 4.5320487 -0.8427301 4.454745 1.6627865 -3.6899002 12.047308 5.2132807 -2.6517267 13.241001 5.832345 10.155655 8.001412 7.02089 -1.9061202 7.938204 -4.3468113 -2.3068159 4.5014973 -18.709732 -9.249512 -2.1362588 -11.83354 -1.3749723 9.738922 -8.55764 3.9251263 -5.9754605 0.17353255 12.259751 0.35894287 -5.150237 -2.0794225 4.916393 1.1534343 1.207675 5.000064 -0.048276532 3.8429294 -9.454922 -7.655716 1.084448 -0.3437859 -2.926883 6.8923244 0.61401004 -4.224262 2.168116 4.43417 6.290448 9.066593 -2.6039157 -5.918997 2.7807226 4.756426 -10.078892 2.3590007 -10.126042 -2.8358784 -3.9574227 -7.4666276 8.729385 -6.521627 -1.1417072 -4.0136786 3.9713058 -0.009682164 5.4029164 2.8828526 1.768475 5.866794 9.519729 16.410099 -8.061984 5.760461 2.404868 -2.0752532 -0.6661067 -6.9516544 -7.679939 -4.8029127 7.3271728 3.9717748 -4.3755026 6.3505993 -3.3004363 2.2026584 -7.0318675 5.135819 0.9831735 9.377977 -4.9554205 1.7781113 -8.497831 1.6525965 5.949915 -1.5439132 3.8198621	Nelociguat is a member of the class of pyrazolopyridines that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl and 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl groups at positions 1 and 3, respectively. It is an active metabolite of riociguat and a soluble guanylate cyclase stimulator developed by Bayer for the treatment of erectile dysfunction and heart failure. It has a role as a soluble guanylate cyclase activator, an antihypertensive agent, a drug metabolite and a vasodilator agent. It is a pyrazolopyridine, a member of monofluorobenzenes, a carbamate ester and an aminopyrimidine.
5494866	-2.392095 2.4652634 -2.6541975 -4.8557806 -0.8522398 -7.8500376 -6.5596914 3.9997878 -1.3299587 3.0843985 7.8235154 -8.994504 1.8147215 11.835857 8.348476 -2.1534946 6.431197 -0.19116043 -13.69873 2.417791 -3.322532 -7.566378 -1.0777332 -7.8014317 2.1461368 -2.0613546 0.07702651 10.323813 -3.7660656 -3.1032958 -0.98313814 -0.3191199 4.7501593 2.4762263 2.3353052 4.412063 0.8519956 2.5800638 1.1621358 -2.739954 0.5971239 1.0796428 0.23529676 -9.016662 1.5376585 -2.2308455 8.53257 -3.664181 1.437908 8.994495 7.6303363 -1.180237 4.6565285 6.2385263 -0.9627942 1.8524938 -7.5144877 -6.242859 -3.9415634 -2.3888013 -1.6919026 -3.0804584 -1.5419297 2.5128794 -2.740181 0.85243094 1.8942889 1.2534935 -0.44524208 5.8961186 4.167624 -0.04566644 -2.5614936 0.9447726 -3.013996 -4.3396597 -8.229786 10.807761 9.195375 6.0960746 0.4520376 -4.0192394 -0.3999406 0.323449 1.5438998 -0.53370243 0.353287 -3.6534874 10.202681 -4.188608 -2.022881 -6.68394 0.77384484 -0.22049192 2.1481624 0.7997863 2.8101463 0.89843357 -5.0804143 -0.23681568 -1.0282075 -8.384791 -9.102717 -2.8450503 5.9693356 2.0770922 -0.22314137 -5.0641274 3.6599405 -2.1501727 -4.7383003 -1.6734296 -4.547992 -1.3419986 6.901538 -6.2318926 1.3627695 -0.89493346 3.6901968 10.579319 5.1719255 0.059364557 -2.274856 -1.345756 7.9976554 -8.533002 5.7643642 7.08913 -4.1264753 3.3237243 4.2426324 1.6945472 -9.314088 1.4575258 12.144031 5.4743605 -2.7476125 -3.5162618 6.8871384 10.600931 -5.235325 -2.5708122 -2.9334629 7.0729218 10.662643 -11.327847 -1.2108369 -0.35712484 -9.636778 1.0262218 7.7314854 -3.5288842 -17.155792 4.2297006 -2.482194 1.5044 6.9490905 3.3891118 2.0264058 -9.88419 -4.8231654 0.90818024 -1.6506829 -6.0802383 9.311289 -2.946673 10.193324 5.6621437 -3.2516608 -4.2873626 0.21448758 4.3889966 6.78185 -1.6564856 0.08775987 -2.2895048 6.1389227 3.1813312 -4.747112 2.6682584 5.336479 -2.246475 -10.984581 -4.2917957 5.1756964 -1.7350818 -6.826086 3.6853302 -1.1761348 1.5439157 5.73796 0.38587105 1.7141454 0.71497834 -6.759369 -1.5652349 5.6374903 -1.9712418 -2.2655282 -1.0881629 1.9305592 -9.491874 2.5954885 3.8263073 -1.8813114 -0.018630546 -0.6268139 -3.9607925 5.6366878 1.6887627 -3.304214 7.7216077 0.6456542 -1.9447584 5.28502 1.3307742 -0.11086768 4.017297 -0.65904444 -4.5877438 1.6531075 -6.2612405 -7.070613 -1.6959133 -7.4254603 0.5475424 7.5054145 -2.7765052 2.2147226 -5.368848 3.6096 9.152147 2.6374211 -3.7868476 -3.9478323 -0.5179249 -2.975756 0.45098 -0.04372683 -4.625449 0.72015256 -5.5137997 -5.5919456 -0.4139958 1.2763071 -1.515596 3.7589319 -0.03496381 -3.7581842 3.1699202 1.8331978 6.226548 3.1183245 0.27139986 -3.636603 -2.0395706 3.4404967 -6.882044 1.2532988 -7.6869416 -1.2620428 -7.914668 -6.677143 5.7100554 -9.217014 1.638639 -0.24309792 2.211482 0.89481574 5.627686 2.8055348 -3.2492251 -0.091971904 12.407074 9.7587595 -1.6251332 4.194025 6.1007214 2.759523 -0.75304884 -11.399537 -4.382748 -6.254973 6.730596 6.202034 -6.529719 2.906057 0.28710026 10.535735 3.765491 2.0799315 2.2449331 8.258849 -0.9637058 1.7011983 -6.097368 3.3968315 -1.3881289 2.152909 4.9772243	Isowighteone is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 3'. It has been isolated from Ficus mucuso. It has a role as a plant metabolite. It derives from an isoflavone.
92136101	-1.8371837 29.706059 15.699546 -21.164259 -4.509813 -59.682983 -2.0478225 7.036577 14.555223 17.051105 17.482338 -24.936304 -19.700247 5.6691947 6.7885017 -10.394658 11.3827715 -10.914207 -73.870804 30.070213 -27.99814 -52.1217 -30.615614 -36.394203 -24.901546 21.284424 14.730584 33.270576 -6.7578073 -28.685059 10.58404 -23.718197 1.4037341 34.659813 52.512993 15.024642 -22.237461 49.500298 -2.6016593 15.5844755 -31.744638 -3.0537043 0.8923358 -2.6496308 -25.570002 -0.13000213 -7.1055856 25.62048 -12.30352 60.795082 36.53868 -0.1694001 35.28234 18.301664 42.794437 -7.600888 -1.0877826 30.570547 -8.300488 -13.342333 13.863892 -38.43835 8.942177 42.55699 -7.7722383 -1.7499201 18.636986 5.8606343 6.0119967 -23.050684 1.2237792 10.144912 -39.402355 15.226631 -5.8583717 -12.333832 -43.074707 36.03047 3.6830995 12.4314375 -40.35061 -25.079792 -11.5450735 21.954834 22.0052 -13.08976 26.931698 14.694568 45.44377 -13.981984 3.395555 8.805989 6.6791034 10.713397 -5.398608 -0.86945283 24.234413 5.641181 1.0221909 2.079066 37.411423 3.3520522 -44.19749 -9.400492 6.978285 14.222143 -8.469036 7.797881 8.476249 33.794598 -28.268751 17.272762 -9.115495 -6.3873463 43.088017 -24.994595 -17.540686 22.94741 38.174385 35.813908 39.868122 15.38918 -40.960785 -10.065417 30.255127 -71.59272 51.61735 47.67452 -27.724474 31.579046 19.995596 5.343661 -48.314774 49.625973 66.425064 0.78306216 16.297632 -4.566106 72.268585 31.296825 -29.304136 -1.5826956 9.005058 25.2435 73.29046 -55.089867 -26.456152 60.193417 -40.315014 4.8247714 18.337057 14.763512 -40.582413 15.906454 -1.4870523 18.577631 57.161938 45.96482 73.752625 -13.969231 -64.450836 1.9720991 -34.182484 -16.406431 25.143034 -7.57462 78.53937 32.472805 -39.86957 15.079284 24.31109 43.402565 20.142904 -6.901913 -15.41762 0.23141217 67.73585 50.658257 -31.47322 -32.443592 -21.455688 5.039424 -36.467014 12.38049 17.353012 3.150012 -0.04957909 -13.308276 23.590635 17.245922 26.175858 38.409348 4.375087 9.548796 2.6625314 22.418566 15.247101 16.366976 17.367126 6.1888814 -10.251172 -1.0586295 21.527603 40.21138 18.531929 -17.057224 2.6563215 -1.7519108 2.1605053 19.968287 3.6548219 -9.151813 -9.181309 -22.460316 -6.81838 19.815271 -22.22703 -6.9552727 30.142694 -16.824339 -6.6127453 12.784135 -14.557216 36.201958 -50.037544 -17.368202 -31.604881 15.979313 -7.851651 31.676548 1.4425459 11.34664 -5.957351 -7.4925184 3.8662064 -0.7508584 42.416153 0.58663064 -46.66731 -20.463358 -2.715134 -6.4385047 3.566077 -13.776095 30.780304 8.24587 3.7237625 -18.916967 -17.993717 11.092123 25.29819 8.847486 -16.085386 20.60727 15.734245 10.970341 15.675541 -44.86366 -24.639553 1.284214 -11.740986 -28.403877 5.5953107 -9.913351 14.888436 -10.031095 20.067532 4.381792 43.69979 -18.417828 -3.9013526 -2.852171 0.47263125 9.921546 42.23216 54.350365 -11.115764 -22.498226 26.986279 9.073292 -11.440867 -2.3034575 0.8770384 0.7802811 43.50464 -14.321701 -15.122359 -6.562539 41.567497 16.07984 36.50979 -17.472084 61.146675 -11.325716 11.90492 -58.04698 -1.475827 -11.104641 32.46042 21.830189	Beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-) is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GD1b(d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and a beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(2-). It is a conjugate base of a beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).
6439070	3.7741563 8.227009 0.5427558 -6.5536814 -1.6567909 -6.19287 -4.830084 4.199653 -7.8689995 5.997117 7.98721 -8.022147 2.9507284 1.7791878 1.1362867 -4.4155865 3.5628228 4.160907 -12.154456 3.2839208 -4.1514015 -4.963516 -0.81947803 -10.413895 -5.4978595 5.1949067 4.422212 10.69217 -5.9503036 -6.9038525 -0.4957335 -4.1283298 -3.0438726 6.3429346 11.117877 7.7223177 -0.8053001 7.810626 -1.782923 5.5700307 0.23968175 -5.957932 -0.80769813 -0.85912025 -9.068398 3.2820153 -1.2938476 2.4385178 -2.0984285 4.353725 6.3483825 5.1259127 5.340949 5.413599 1.9681443 -4.7344413 -0.4026899 1.1954687 1.5566344 -5.1136045 0.40595838 -9.8421955 1.4678916 10.782834 2.9420922 0.7619057 2.685396 -1.3444009 4.0116405 -5.8727636 4.6557317 0.41383657 -6.0782347 2.6253731 -2.360084 2.3958776 -4.087585 7.1924157 3.6432283 3.2860084 -5.554152 0.012626126 2.507216 8.682976 1.7197592 -3.0086691 -0.20003417 0.74759185 11.144221 -5.251991 2.5308194 2.9375892 6.2913795 -1.7561533 -0.43181342 1.6891576 -1.2619964 -0.12743436 0.6314653 3.394597 4.7217035 1.5582125 -6.483501 -3.5743816 -4.9400616 5.252877 -3.1999733 3.0602207 2.9882991 6.482022 -5.459073 0.11650202 -10.581544 -4.202125 -0.81225 -0.3803431 -5.7402525 6.991443 5.460244 9.636145 10.645937 1.9101948 0.20072243 1.303492 5.48451 -14.08965 8.062587 11.8833475 -5.204333 6.4158444 10.29899 -4.480191 -4.790377 2.319133 7.5382795 -5.866221 1.3557545 1.1847184 13.367462 1.5052464 -3.9806592 0.5342516 2.176718 6.179868 8.831813 -14.884278 -3.7311096 7.2374883 -7.241207 -0.113097034 -1.078624 -2.5179062 -10.318995 4.174757 -0.5823702 0.13292071 2.1847472 9.361035 12.933593 -1.745253 -10.518622 5.8192925 -0.8323365 -5.983969 7.467811 0.08449963 5.228363 7.9094048 -3.4598842 5.2560787 0.18237898 9.680438 -0.7884234 1.9400418 -2.9535432 1.9510611 12.604699 5.0740466 -7.5085 -8.707305 2.2431629 1.0525713 -7.7436857 0.60359657 7.004661 4.3664856 -4.564035 -1.1775874 4.6199303 7.3076367 2.9971476 11.852888 -0.2256688 -3.1891124 2.8999586 4.9434986 5.749591 3.7000587 5.1816945 1.4517211 -0.60503745 1.693053 1.9763913 0.7809186 2.8123531 -5.0588775 0.86173874 -4.1124372 4.3578973 -0.85557735 -0.8708576 2.6641934 5.3610945 -7.9284024 3.055362 -2.9939694 -1.9549809 -5.1310253 7.1454825 -4.439215 -2.8820276 7.8004837 -4.03208 5.0259047 -15.516855 3.1308672 -7.108221 1.852787 -4.369277 6.4761176 3.0582762 2.0702825 -0.86219585 -4.7144866 3.7781875 -2.4395945 7.718885 -2.9620953 -6.536012 -6.5136585 -3.196637 -1.71996 2.058315 -3.8702052 3.3465853 4.208416 -2.921589 -1.362644 -5.095046 8.20105 7.9522657 1.5644042 -0.37394002 3.8372562 1.5904591 -5.255555 9.653781 -2.8998811 -7.30769 -3.626832 4.160331 -5.823833 -3.022547 -3.6683578 2.909873 3.7521403 7.125776 -3.7170784 7.7869353 -3.3459294 -3.2475657 -2.694832 -0.4778785 1.7327396 1.9245137 10.759117 -1.6860063 0.57972366 5.7415767 -4.316023 -7.6958375 4.867179 -2.2297685 1.5356692 8.17766 4.3917027 -0.18872382 -1.898938 7.7128973 6.176339 6.053828 1.750477 5.718944 -2.8039074 1.0662266 -4.6399775 2.062106 1.9662051 3.3542194 3.1929874	10,11-dihydroleukotriene B4 is a leukotriene obtained by formal dehydrogenation of the 10,11-double bond in leukotriene B4. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 10,11-dihydroleukotriene B4(1-).
134692078	-0.90022516 21.33207 11.223936 -17.314774 0.10801518 -42.174667 -3.7788 6.707993 7.062729 12.880011 14.261586 -21.185873 -12.146455 3.6218605 4.5311275 -9.300898 8.111233 -5.0372896 -55.400143 19.822855 -19.922934 -34.499664 -18.96823 -31.426184 -18.283194 16.876022 8.990051 25.846148 -7.7561297 -21.675692 8.482147 -16.240166 0.46969554 26.659513 38.75715 13.281921 -18.376934 41.350674 -1.6800251 12.969494 -20.983934 -7.075966 -1.8457494 -3.2736785 -21.721601 -1.7618288 -7.004537 18.962126 -6.3096223 45.8338 26.715527 1.5811661 26.923538 14.493048 31.546568 -9.602299 -0.63423336 18.423794 -5.5120564 -11.768374 6.2175465 -31.704884 6.707496 35.15915 -1.6452506 -0.6554179 10.435986 3.000082 5.100331 -14.847241 0.03897041 5.5077853 -27.722221 15.036922 -4.8124123 -7.9240465 -31.0308 28.858574 2.841923 10.282234 -30.435106 -16.654768 -7.3799424 19.907614 15.790388 -8.718876 19.142965 10.079348 37.787704 -13.731694 2.9967155 9.642746 8.476559 6.3938417 -1.8420746 -2.6809995 16.082764 4.265659 5.579166 6.187084 26.958227 4.8349905 -32.06229 -5.716777 1.0288073 13.159226 -3.2767003 5.157358 7.4576983 27.239603 -21.45032 15.152259 -11.388934 -6.1693063 28.497782 -17.59359 -13.177426 18.174215 28.001896 29.351994 33.446655 13.531352 -30.363878 -6.1699524 22.823698 -57.22994 39.479523 35.32197 -17.832993 25.451447 20.174492 -1.086366 -32.5774 36.883827 47.74818 -0.7292681 12.724253 -0.7362829 54.189632 21.488676 -24.50925 0.019762889 6.6269107 18.185453 55.441803 -43.76411 -21.340273 46.11271 -33.44289 4.535037 15.633328 8.712648 -30.504618 14.299545 -5.7902427 14.417634 39.72625 36.687504 59.064453 -10.643858 -48.853596 3.0602105 -25.299828 -15.181794 22.51279 -2.368223 56.711067 27.702946 -29.131372 14.45341 19.243166 35.408016 11.974536 -3.706792 -11.53847 -0.15037133 52.07104 35.94049 -28.650873 -28.971645 -14.51395 5.1154323 -26.71648 7.5824842 16.245377 4.234236 -1.6190053 -9.767471 18.05322 15.995229 17.630358 30.96316 0.9805642 5.4357934 2.954891 15.051714 10.021632 14.056175 14.640132 5.984611 -9.282599 -1.3593919 15.480603 28.18931 13.536957 -14.95584 0.5758687 0.11897506 1.0174963 13.493482 -0.89281535 -6.691835 -2.744986 -21.456535 -5.8084927 14.490452 -17.370594 -4.313513 24.584795 -14.026107 -6.960982 11.88984 -10.844945 25.814571 -41.73956 -10.019816 -24.562992 9.777806 -7.609664 25.24879 1.2076751 8.210128 -7.0267015 -7.9570446 1.9445088 0.5359958 33.69639 0.5857142 -34.247414 -12.397515 -3.6488197 -5.995849 5.5668783 -10.862965 21.055077 8.461786 3.955944 -15.72621 -13.728313 11.934179 18.46953 4.628839 -10.536277 13.930939 12.574566 5.320056 12.572918 -34.109215 -21.127888 -1.5404904 -6.994835 -22.136688 2.0434194 -9.246261 13.720067 -6.9597917 13.966149 -0.017377555 32.648506 -13.335081 -5.806986 -5.904734 1.3965149 7.197332 28.398077 42.652927 -11.103518 -16.791195 23.95421 3.8422098 -11.618169 -2.28812 -1.5012218 0.33930174 34.069485 -6.6328173 -7.845779 -4.903824 32.373596 13.666619 27.38147 -8.915616 44.092514 -7.539544 11.230286 -41.17033 2.207404 -6.7784233 22.537823 17.916588	Ganglioside GM2 (18:0) methyl ester is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been esterified to form its methyl ester. It is a sialotriaosylceramide and a methyl ester. It derives from a ganglioside GM2 (18:0).
132282518	-10.080702 16.94984 -18.98504 -0.34811562 -13.499908 -18.926542 -4.182146 1.119974 -6.3291793 5.289229 0.4261528 -27.771826 -1.3929538 7.735636 -11.567097 -2.2801514 3.7290902 5.0640817 -32.416286 10.172037 -22.439682 -20.506985 -11.679574 -21.559362 -17.547249 10.251139 6.705499 22.16268 -13.192766 -18.141567 -0.9898442 -12.156171 3.6512017 26.752039 26.670784 14.740082 -13.136603 0.2606629 -12.0368595 12.04409 3.4242446 1.2209563 -9.631752 -5.5459566 -24.970263 -9.873831 3.318101 14.064309 2.0586228 16.7147 15.019833 0.7820934 8.65579 13.75529 5.816263 -1.7816302 5.0996475 3.200076 -3.0981412 -8.965876 -1.9136071 -7.726143 9.3984585 25.282196 -15.049816 3.0376132 25.10091 24.847313 4.152601 -6.0747538 2.1960983 21.612587 -27.462688 -14.554904 1.464696 -15.477162 -25.60647 24.585941 18.404865 27.745604 -9.290508 -14.115532 1.6225832 32.691753 7.3019557 -10.923977 5.08133 3.022346 35.6504 -17.057158 -4.7203684 -5.9725432 1.5739594 11.428508 -17.989868 22.793524 1.1120538 1.8419416 -9.245324 0.16757347 2.7706466 -12.0443535 -27.026186 -6.828024 22.830103 -2.5090413 -8.524448 -4.3437057 -7.6090574 29.148844 -15.427733 -20.130648 -27.309397 -6.1042585 17.6626 -8.537832 6.9576445 10.363538 15.285702 25.311176 9.475977 -1.7909802 -22.708342 -6.6743593 20.042513 -30.82129 45.99303 21.331884 -4.544098 23.2046 30.633478 -13.547428 -26.586882 19.984997 36.750587 -2.4261396 11.175827 6.396518 34.92073 18.407284 -7.414646 -12.153849 -3.3980107 24.385881 30.094955 -19.357004 -13.459073 23.006296 -17.77926 -7.210666 -0.43724638 -4.1486387 -45.45135 8.060504 4.7965274 -13.197362 32.34658 11.62921 21.18662 -21.622349 -22.318043 10.54334 -29.475271 -13.432153 6.295005 -16.086573 35.636204 24.888735 -16.947525 -13.667923 -10.911272 23.453243 14.402923 -2.8147461 -7.7592497 -15.708062 21.519789 35.01327 -17.233763 -7.9609804 3.4181256 -2.5711038 -18.3917 -7.947758 20.388592 -8.723317 -5.751515 14.5509405 19.681898 6.6986065 23.328144 25.877535 13.316795 -12.817227 -4.3071737 9.143661 14.910554 9.12248 4.609773 0.77063024 -6.3850245 -13.032198 12.565216 24.967417 -0.052745298 3.4683173 11.324184 -12.791383 6.895993 3.4913683 16.18143 2.6490831 8.732284 -4.4106607 19.088772 9.127977 -1.976171 -6.106786 -2.28456 -2.6266766 7.785303 -17.6115 -14.537868 2.973856 -37.524075 -9.969114 -6.201684 -3.0813549 -15.363545 6.242467 2.0358427 12.089887 -2.9992871 -5.521894 7.0437717 -4.000556 15.926647 -2.8919737 1.7096016 -9.796797 -2.8961027 -9.368412 -4.6427813 1.1019752 2.0608392 -12.1702175 0.09590484 -2.3669024 -6.3279276 0.26045173 34.885525 9.842405 -12.09956 15.138636 -11.810072 6.6989417 21.855965 -17.281822 -2.8562384 -1.7178346 -4.0261416 -18.083712 -25.638058 1.9794269 -12.4151535 6.0045266 11.509993 2.606568 18.610613 0.27265555 -1.2190561 -13.171783 -5.6365714 13.726142 17.138632 -4.0810237 4.974207 0.99606764 -6.43944 -19.646431 -35.195286 -3.223749 -7.470702 13.639993 24.858772 -12.761986 -12.243585 6.312052 27.3698 3.9619179 12.109281 -15.946385 30.887653 -15.755692 -5.8863344 -24.758291 6.55386 -6.338811 1.1389945 11.631529	Malacidin A is a homodetic cyclic peptide containing a 28-membered ring and consisting of 3-methyl-N-[(2E,4Z)-8-methylnona-2,4-dienoyl]-L-alpha-aspartyl, (2S)-2,3-diaminobutanoyl, D-valyl, L-lysyl, 3-hydroxy-L-alpha-aspartyl, L-alpha-aspartyl, glycyl, 3-methyl-D-alpha-aspartyl, L-valyl, and (4R)-methyl-L-proline joined in sequence and cyclised by condensation of the beta-amino group of the 2,3-diaminobutanoyl residue with the carboxy group of the 4-methylproline residue. It has a role as a bacterial metabolite, a member of calcium-dependent antibiotics and an antibacterial agent. It is a homodetic cyclic peptide and a lipopeptide.
5281318	5.674388 4.263294 -0.24828902 -2.3649242 -11.228559 -5.457357 -3.3039815 0.48722738 4.51011 12.6522045 10.745241 -5.6609454 -0.5800266 15.719846 4.980824 -0.7061449 22.844313 -2.967066 -17.729605 5.0723195 -4.2303333 -19.000786 -4.8538027 -3.4604065 -11.594395 0.004311919 3.6327372 20.197262 -3.214889 -9.177332 0.16178203 0.79187506 0.27948058 12.596895 13.560202 4.371557 2.394498 5.7758126 -8.5411415 2.470995 -5.587508 5.354778 15.459158 -7.3467364 -5.530832 -1.2305709 4.219514 -1.2361491 -2.469597 5.675973 10.201764 -5.848857 10.100836 1.7499938 3.6226897 14.292717 -1.4519502 7.151443 -0.81120944 -4.0836153 11.887536 -8.325324 -2.498327 17.469408 -5.683103 -7.0233707 7.7866626 7.988488 2.6069546 -5.718653 -4.962224 4.6101384 -14.232654 1.808294 5.517723 -3.2133298 -4.9098415 11.0150385 7.829998 6.550271 -3.195596 -1.3710134 0.8979119 10.3365555 3.4261394 -5.708828 2.9061806 -4.54895 12.061525 -4.080886 2.2456448 -2.2161126 -1.0421382 3.772633 -1.885399 8.139603 5.401051 7.7483687 -6.0337377 -3.2412386 2.5370972 -9.708882 -5.497692 0.57762873 7.271042 6.1918683 -9.561609 -4.782915 0.7286402 11.80858 -13.76792 2.0639882 -2.2052402 -7.0308003 5.9471035 -4.3368254 -2.3397632 -0.8374146 7.0005636 10.447352 4.8934927 1.2763245 -3.2904348 -4.086232 9.336606 -15.979394 11.546039 5.465708 -5.383519 13.686916 2.7835677 -1.4975867 -12.918346 3.149981 13.094535 4.82768 3.5664976 4.010204 12.580948 12.388221 -9.42227 -1.8796649 0.3837641 6.121776 9.862071 -13.924817 -11.877223 7.7104926 -8.136974 -1.4473413 -2.6568966 -6.0740585 -14.283393 6.5018787 3.9361637 -1.9706866 3.9929197 6.924017 10.661607 -6.9366493 -4.809518 5.6401997 -7.3255405 -4.433833 -11.935354 2.6250756 14.38881 9.025942 -11.73347 -8.208483 5.041165 13.055481 1.1846511 1.3055942 -1.3087567 -5.8215685 5.139887 11.584989 -2.255508 5.589673 -0.6244731 -0.5549964 -10.346934 0.09649565 3.9716167 -1.8030568 -10.687892 4.5661597 1.452507 0.71194965 8.287887 6.1947823 6.240788 -6.4297714 10.062858 6.6344705 10.027104 -4.399038 1.5964248 5.2568426 2.1743853 -0.8363187 5.986324 10.031202 -0.571348 4.4105144 6.230288 -4.767576 7.1934657 4.9439106 6.1144238 4.269201 -6.7878284 -5.836448 4.514293 3.207557 -1.3664781 0.6000756 2.8046012 3.280298 5.2932596 -6.6251082 -5.478484 1.6347388 -5.0185466 -11.698152 -2.507298 4.6978936 4.1234965 4.057412 3.3299162 6.330001 4.318273 -4.107705 0.072488554 2.0067923 5.421214 -2.038071 -4.3021226 -14.907748 -4.8047504 3.194838 -4.900146 0.482919 -3.0848887 0.4086054 -1.1758854 5.4502215 -5.3089194 -6.2210164 3.803389 7.026089 -3.9515085 1.8338938 -1.8874722 7.1355653 5.9858346 -4.786544 1.5229012 1.5078944 -7.69937 1.7288632 -7.777141 -0.9921887 -4.758865 -5.154863 8.104976 -0.65361065 6.245948 -3.9261305 3.7547724 -2.8343954 -2.276838 12.814697 7.083105 -0.39175713 -4.072288 6.790528 -1.3999689 -5.3171444 -16.974976 -1.1453055 -4.7807655 1.4528373 1.6127795 -6.8114595 -12.137166 -0.0104025155 13.169596 7.5927563 8.69812 -2.600234 20.536568 3.1361597 -7.174465 -17.19468 3.6018698 1.8464874 5.1580954 7.5286713	Cucurbitacin D is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23. It is a cucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a lanostane.
5284329	2.9462502 13.878191 -4.642997 -6.925402 4.198649 -8.214304 -18.3458 8.275563 -7.1037755 6.2872815 13.007935 -12.741631 -2.4118047 17.26201 3.8809085 -2.6553757 7.667636 3.0339303 -13.2441 9.045396 -12.1529665 1.9112923 -10.00955 -10.5837555 -3.956966 -1.5464443 -1.814141 16.34829 -2.37016 -6.123843 3.670432 1.916579 3.7053814 6.162235 5.798293 2.20124 6.826862 5.206646 1.0784795 -5.703936 -7.417889 3.3269796 6.7122183 -2.7518766 -4.365127 -5.475614 13.469541 -8.810052 -2.1968443 3.328109 12.507334 0.064770564 5.447875 3.572032 -3.9611263 -0.33788523 -3.7599537 -3.7671354 -11.019766 -1.3819854 4.2804995 -2.3983684 -1.4899424 5.503097 -2.408804 2.5302272 -2.466217 1.1744068 0.9854705 3.3979628 -2.5077899 0.6968632 -3.712185 0.45502514 -2.7996535 0.49679536 -3.9891148 17.304672 12.234678 10.883708 -2.1460094 -8.616525 3.7437122 6.256212 -0.9976388 -6.3449593 3.7788 -3.8930404 18.19752 -9.434271 -3.285777 -13.196311 -2.6178012 1.1926072 -2.73935 5.3282604 -4.4396267 -3.0296185 -10.447571 3.4822955 -4.691262 -9.016032 -11.704869 -2.8099065 8.301276 2.4122849 -0.04026985 -7.440805 -0.40034842 8.981051 -7.241367 -4.2544727 -4.5483975 -2.9981844 16.958654 -10.296032 3.6703708 3.4357781 7.8520803 12.181142 4.031227 -2.6179698 -13.418486 -1.657883 16.39465 -11.912804 16.45314 9.739145 0.2836061 6.327911 6.872542 2.2945035 -18.879276 9.628489 15.625825 5.123849 0.20097807 -7.793766 3.6736133 10.971267 -0.62556547 -2.9898481 4.439214 11.349871 12.2400255 -5.9685965 -7.051471 12.344074 -12.379402 2.2631094 12.982299 -5.8474 -16.127619 2.5925 -4.0127788 -2.2268775 5.5914583 2.2366543 5.29957 -12.022466 -1.713013 -5.4713883 -17.0566 -6.2010136 3.0627096 -10.8810625 20.217245 7.4205713 -3.1940608 -7.102299 -3.8528323 -8.579085 13.790928 -6.2512307 6.6932607 -5.3222914 0.27771544 -1.8117611 -7.8449316 3.7822514 11.534861 0.70569503 -3.8857524 -0.8817568 11.006992 0.003813222 -6.528935 2.8345718 -4.722916 -0.30914354 18.04462 -6.5067863 0.7011753 -5.693477 -9.901339 -1.7870109 0.16601107 -4.3979526 0.47492462 0.572839 8.282168 -12.091496 3.3936584 7.1388564 3.4872272 8.280464 3.0103264 -5.448315 9.662711 9.543421 -0.45713764 9.149742 2.4092503 9.170102 9.622283 5.9255853 0.33212093 -0.75205684 -7.714066 -2.4143543 9.519976 -22.589956 -12.62092 -10.207046 -9.471358 -2.447254 8.649983 -8.5296955 2.9837184 -3.489905 -5.5697412 9.25964 5.468233 -2.916296 -2.3218496 3.9604747 -1.3808879 4.4297757 4.2237225 -2.149534 1.0943112 -14.647021 -10.97363 -0.16418175 -4.5417643 -2.4267466 7.2834306 1.1510688 -11.026135 2.0870028 7.7566485 10.599133 16.045158 -1.7807738 -9.982248 5.171185 6.151858 -11.909144 -0.18313977 -13.310982 -7.254749 -0.8643543 -10.252252 9.532358 -12.594004 -3.8002813 -8.173303 0.73340356 3.254011 11.403157 2.983605 -0.8580431 2.1704159 9.654856 22.430767 -11.838242 3.3943846 1.9845994 -5.30064 -2.7588947 -12.352594 -14.066681 -7.5750937 10.3207245 4.239037 -8.205609 2.7200365 -7.8537354 5.433431 -4.5065327 1.8534911 0.08118756 13.573712 -5.634929 2.7000663 -10.352606 0.5302209 1.0803882 -5.1478634 7.054919	Purmorphamine is a member of the class of purines that is purine substituted at C-2 by a 1-naphthyloxy group, at C-4 by a 4-morpholinophenylamino group, and at N-9 by a cyclohexyl group. It has a role as an osteogenesis regulator and a SMO receptor agonist. It is a member of purines, a member of morpholines, an aromatic ether and a secondary amino compound. It derives from a hydride of a 9H-purine.
29919281	-2.0500965 4.6903157 -3.3672976 -3.7300553 -2.5947967 -2.0390615 -5.8182974 1.9396574 1.7537683 0.44137353 3.4553173 -6.797434 1.3882227 9.480307 2.2542112 -2.1180785 2.962644 0.44903526 -9.408361 2.989241 -3.8176217 -4.5643997 -1.2006907 -3.7360249 -4.87 -1.5407941 -1.4899833 6.6647367 -3.2990859 -6.2109833 1.6591766 -1.4639392 0.96650434 6.9058533 4.1030607 5.2037864 0.95895773 2.193054 -1.996654 -0.07714 -1.2903872 2.4451454 0.8238966 -7.0661 -3.8245745 -3.563959 4.914201 -0.06750712 0.18610834 3.1404703 6.3998623 -2.5217314 2.9173925 4.9386053 -0.98990107 0.271718 1.3975203 -3.0032625 -2.4870625 -2.0880868 -0.8818037 -4.49103 -0.9639503 6.263298 -4.377385 -0.6814126 2.8560498 4.872408 -0.43778616 2.0565412 -2.8325882 2.3392835 -5.86691 -3.722727 -2.232224 -0.092842154 -4.0807686 6.3444777 5.639489 9.691592 1.6205909 -1.1100469 1.8912203 4.8836575 -0.22798963 -0.25421622 1.2307345 -0.41853875 7.8446245 -3.6234472 -5.2519817 -2.5777905 -0.33676988 -0.1759281 0.28877077 4.909316 2.3689547 2.4657028 -3.9722595 0.17328277 -1.6658409 -6.306541 -3.8011174 -1.7647498 3.6135619 -0.4801322 1.9168774 -4.28169 -3.1889539 4.889491 -1.7156844 -3.4220734 -5.772294 -3.3379104 4.71587 -0.8707772 2.9941564 0.8659041 3.236337 5.9957857 3.7780788 -1.5869007 -7.089224 -0.3381509 6.5230317 -6.9680104 10.033709 3.0218306 2.140315 2.6177475 6.1859646 -0.58674234 -7.828099 2.7876036 8.366079 3.3779287 -0.34247565 -0.148341 8.131631 8.417637 -3.4718409 -0.8480644 -5.5670533 1.2758622 5.0219398 -8.96266 -4.567426 3.0031047 -5.970058 0.59945804 2.482529 -1.1260864 -12.456518 2.362046 0.89140207 -3.0978897 5.8914733 3.4878035 3.294699 -7.511658 -1.3166686 0.14584215 -5.385599 -1.9692523 1.2865381 -5.0516615 9.234645 3.203157 -3.5172362 -2.4386418 0.43145162 0.93850625 5.1740084 -1.0986348 -0.2690276 -5.011273 2.9418921 4.0211287 -1.9787701 -0.021454766 2.7567017 -2.2887735 -2.4102364 -1.5609386 5.3499365 -2.0913856 -5.801517 8.334451 0.15420425 1.5206428 8.231565 2.5106194 -0.71452886 -4.4952316 -0.23141775 -3.7570143 2.085216 -1.5829862 0.9069534 -0.52584386 -0.19102739 -2.471033 0.86655533 6.63259 -3.569321 3.7786443 4.1575327 -2.8031244 5.8741026 4.154496 0.9852643 4.6729937 2.3390927 2.0489502 5.408934 1.7882115 -1.9655442 4.906625 0.45174283 0.7084832 2.757214 -10.308157 -6.830524 -0.99960715 -8.295793 -1.7280172 4.846468 -1.769684 0.6010451 -3.2452464 0.29953796 8.196877 -0.5219561 -5.0817785 2.1747162 1.1655742 2.5516603 0.59199953 2.6562052 -1.126788 -0.071738444 -1.6437335 -3.4201028 1.4560398 0.73944145 -4.208971 4.244243 2.9310465 -2.9262683 -2.4274166 4.672518 1.3953252 1.9529657 -2.2006314 -3.911341 1.8126693 2.8455555 -3.8843715 2.7531416 -4.053177 -1.3968812 -2.409623 -6.819038 3.910076 -3.5655515 -0.39345658 0.30672026 0.6568378 1.0524952 1.3475698 3.1481059 -1.7440629 0.52137554 8.458662 9.017327 -4.224634 3.9419594 3.7202866 -1.5466714 -3.0276039 -5.5378084 -3.1938288 -2.5169585 5.8146954 5.8664904 -2.6944504 -1.2603325 0.8501918 3.4755783 -1.6831849 4.999616 0.9806212 7.711327 -3.7930245 -1.164992 -6.800399 0.86001575 0.53610194 -0.11924644 5.2210155	(S)-imazamox is the (S)-enantiomer of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid. It is a conjugate acid of a (S)-imazamox(1-). It is an enantiomer of a (R)-imazamox.
107969	0.3303666 3.3282712 2.881021 -4.5260825 1.0009526 -3.5394917 -4.05958 4.502464 -5.0556097 6.0218234 3.9990008 -7.244346 1.5039357 3.683085 0.7493933 -3.263976 3.718266 2.6151583 -9.164193 1.0909001 -5.734006 -3.4557593 -1.3509877 -11.112355 -2.32811 4.485124 0.558073 8.383543 -5.3149886 -3.8248608 -0.22149524 -2.0123665 2.1395738 4.6937466 3.517073 3.9137425 -0.07716656 8.010051 -1.722287 3.997741 -3.6672168 -5.2815886 2.209705 -2.966181 -6.2436385 -0.44427925 3.2153025 0.37597674 -1.4069362 5.3134813 3.7770338 2.8427472 3.61517 2.4106164 0.79633236 -0.66688675 0.030206084 -2.5349548 -1.4327638 -3.4684873 -1.5219728 -6.401981 1.8817742 7.5302663 4.1614275 0.19332373 -1.240239 -0.9183714 1.6525278 -0.046786636 -0.4838354 0.80757916 -4.855032 4.1503396 -1.8070215 -0.6774544 0.28129774 5.470737 2.6237926 2.222004 -2.443494 -1.5115271 1.6300126 2.5734472 1.4482688 -0.20357482 4.5824814 2.4030578 8.450452 -2.154797 1.057521 0.5915915 2.0245523 -1.5152925 1.1854796 -0.48061994 1.1231369 0.97926706 -0.32674372 4.9835505 3.744081 3.246629 -3.9684694 -0.984463 -1.6420516 3.580304 2.915585 2.912494 3.542252 7.0682125 -3.968406 0.711661 -6.667591 -4.0274606 3.761943 -3.0208063 2.2756824 1.4963777 2.5694954 7.365655 5.453797 1.8601618 -7.2929153 -0.83497566 3.1044722 -8.980775 4.5741715 7.683701 1.383182 5.400072 7.7795315 -3.281957 -5.17726 3.7194812 6.419479 0.97674155 0.33322608 1.03453 9.7280245 0.43596 -7.8813868 1.4217091 3.3602734 4.561546 10.188753 -11.806689 -4.829696 7.161691 -9.20299 4.6795382 5.866753 -4.0469127 -6.6637406 2.6296604 -6.0285144 3.7511864 5.6429 7.1561995 8.510156 -1.875648 -4.5094843 0.69536793 -5.0863857 -6.224753 5.6312413 0.63758 8.940941 6.291831 -2.2063186 1.6325128 2.4527292 5.433151 2.5520027 -0.5912519 0.042676613 -3.3130677 10.44771 2.6693654 -10.671881 -6.683977 4.9339457 -2.0796735 -4.4668136 -0.534362 6.471849 2.219341 -1.9454687 1.7708313 2.4239058 2.755673 5.761159 5.3357573 -2.107837 -0.6757763 -0.68969107 3.1555116 0.40865442 2.7045631 3.1692019 0.5489633 -3.7283394 -5.638191 2.7990806 3.2386765 0.0029363818 -4.1445003 -0.70069784 -1.1082813 2.645116 1.5821424 -1.7380906 4.3721156 4.2136245 -3.9132538 1.8584144 1.4535644 -6.4036307 2.9669132 5.118529 -3.031007 0.27935484 -3.4021525 -5.9592133 2.271196 -13.297115 -0.34655875 -0.32205606 -0.09960655 -1.0382899 0.77293605 0.29438603 5.291722 -1.9709765 -3.3498607 -1.3827099 1.5510125 5.963754 0.81191814 -1.6258363 0.8408103 0.7146487 -3.505042 0.6119734 -1.4773896 2.735433 0.49853536 2.6088877 -1.4120989 -4.4482484 4.611229 4.4126654 4.919159 2.400471 3.0123105 -2.1454265 -2.4276068 4.541116 -7.415598 -3.555925 -4.9526806 -0.34803787 -3.855954 -3.0281847 -1.4347715 1.4774648 -1.5020995 2.9689665 -2.1007156 5.2259865 0.43791106 -2.3516047 -1.0356137 0.097902656 3.3807633 8.045565 2.8613653 -2.3363147 1.1140143 2.3114648 -0.59972477 -5.8510437 -5.519053 -6.3315935 0.06708461 8.059757 -1.0497136 2.029147 -0.22870131 6.639784 3.6472347 5.599825 0.9972691 7.650067 -1.8294853 1.8832805 -6.81238 2.9466863 2.4187157 4.4337115 4.4523883	Fingolimod hydrochloride is the hydrochloride salt of 2-amino-2-[2-(4-octylphenyl) ethyl]-1,3-propanediol (fingolimod). It has a role as a sphingosine-1-phosphate receptor agonist, an immunosuppressive agent and a prodrug. It is a hydrochloride and an organic salt. It contains a fingolimod(1+).
719451	-0.65034765 4.2641115 -1.2260354 -0.9778249 0.8114664 -4.7598615 -7.424616 -0.14696454 -4.434149 4.1862125 7.7270646 -3.6732445 0.6716548 5.259685 0.046689227 0.68769515 5.227613 -1.4681926 -7.498325 5.0868263 -7.0300884 -0.7798745 2.7034044 -6.193942 -3.3695335 -0.56667995 2.3775127 6.094765 0.16026643 -2.2087984 -2.9810631 1.124096 2.651203 4.3496957 0.5500102 3.0288336 7.6064544 1.3704817 -0.5475636 0.576413 -2.81338 0.20010099 0.30756634 -2.6640737 -3.5016615 -1.7111962 4.4285808 -3.3715007 0.03562504 -0.4909327 4.4120493 3.9607356 2.0963383 -0.6223953 -1.8073155 1.7992963 -1.0902925 -2.600165 -1.7141553 -1.7449298 2.2710638 0.8468185 0.66085076 1.0214386 -0.21628198 1.8652272 1.5017484 0.59416527 2.9751601 -0.6491916 -0.08224809 3.513042 -1.4987307 0.6737599 -3.001977 -2.9392445 -2.497931 3.7267938 6.699854 2.0220144 4.5508432 -2.1359322 -0.23706153 0.1359058 1.4462144 -3.2929072 -1.6372237 -0.42452693 6.253525 -0.21507631 -3.773278 -7.321329 2.3467405 1.0808995 -0.05643265 0.08135747 2.4871628 -1.7204059 -5.3068366 2.3329458 1.8576074 -1.7568583 0.07455822 -1.3395793 -1.7441113 3.6420476 -0.36179715 0.7299979 1.9393244 2.3751516 -2.9377599 -1.9242601 -2.3120315 -3.9800153 0.32731813 -3.208183 -2.8704574 3.4209266 0.35049102 3.0339983 4.096793 -4.128696 -2.374246 -2.8417017 2.6040761 -4.92195 5.320152 5.9575667 -0.77985 2.698627 2.7535899 -3.042595 -8.164086 2.9051633 4.165661 4.063723 -0.92133325 -5.0181327 1.7799432 2.609587 -0.28264666 2.895405 2.836058 5.069931 7.188704 -9.840375 -4.0273523 3.739805 -3.7923305 1.9378464 2.190897 -5.741106 -4.2940474 3.8872118 -0.8304667 -1.1494731 1.9818549 2.8116653 2.243751 -3.7416804 -0.4380581 -0.093739025 -0.599521 -1.078028 0.58886623 -1.3329409 7.3367743 1.7144138 -2.434731 -2.6922185 -1.7295717 1.4055387 5.808869 0.53792346 4.6961493 -4.1100903 6.6208677 -0.09876382 -3.4041066 1.4798827 7.4733877 -0.54791355 -4.0710545 -2.428472 5.161208 0.582885 -7.0997944 0.70005673 0.73733896 1.5076028 9.0581665 1.7524174 1.2023573 -4.6528735 -0.52856797 0.3513028 4.9771614 -1.2185665 -0.97515625 2.8608503 1.7088597 -1.4103966 1.1538876 1.4916955 -1.0365118 0.82683986 -1.1588544 -3.9494603 5.071827 1.2287412 -2.1473324 4.766865 2.3637664 1.5609125 6.241239 1.6279938 -2.8478975 1.0973938 -3.2710142 -2.1230226 3.4801922 -2.923461 -6.7415905 -3.3114753 -4.336521 0.5333742 0.9674053 1.1143365 2.0279722 -0.36769688 3.5962722 10.146573 1.862767 -2.0976937 -1.8064597 0.7057745 -2.3635046 1.5961001 -0.68563235 -1.8416094 -0.19400655 -1.1613086 -1.1709561 3.9858582 0.0067909416 -0.11725941 2.4587722 2.2479146 -5.7039056 1.2907113 2.1201408 6.993908 4.683136 -0.5555754 -5.701159 -0.17518714 3.7898 -4.331547 0.46092433 -3.8266637 -1.3297606 -0.63161314 -4.008641 -0.23304245 -5.3064885 -1.4102663 2.7661195 -0.781215 1.1509565 0.97018945 1.7864823 -1.4744027 3.3395247 4.54064 7.567722 -1.9401269 1.2611152 2.9227536 -0.831323 -1.7220635 -7.7717104 -0.25207943 -5.1967106 4.0402055 2.1122186 -0.6466333 0.4400329 -4.4013934 0.60936314 3.2005346 2.759708 2.130598 3.8729386 -2.0128675 2.0710857 -5.020917 0.31251183 4.669286 2.7477853 3.6658585	(E)-3-(trifluoromethyl)cinnamic acid is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position. It is a member of cinnamic acids, a member of styrenes and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid.
3945661	-2.4435341 4.3911967 -1.2515687 -3.8418703 0.36014926 -7.403596 -2.7794201 2.9978151 -3.555284 0.4664275 2.1510317 -5.4763775 1.6237363 3.3396175 1.9260414 -2.2555535 1.3337166 0.41290778 -7.739431 4.373213 -6.1858606 -3.8996124 -0.78659713 -6.2400966 -1.0941477 -0.80050564 1.3936601 5.722227 -3.3408275 -5.0541368 -1.5092632 -3.6144314 1.323688 3.0992436 2.1117082 4.4908338 0.88166034 3.731608 -1.8782659 4.895793 -1.3857573 0.06977387 0.5135009 -2.5246346 -5.971429 -2.0878942 3.99851 0.5487872 -0.8437071 4.8244834 5.38124 1.6496071 3.2139366 3.6178641 0.6321449 -2.1663802 0.25501055 -2.9375935 -3.212521 -2.1027684 -1.9090065 -2.1676898 2.933806 3.507126 -3.8730521 3.6902728 0.62739444 2.0519986 -0.20383398 0.7333116 -0.5189625 5.356398 -4.539405 -0.7127565 -2.4818356 -0.98858666 -4.601219 2.3441026 3.1511981 7.9786906 -0.9074337 -1.1767147 -0.6647398 3.596944 0.15611222 -2.2764738 1.4376401 0.09975681 5.6357284 -0.9187909 -1.4498501 -1.3247253 -0.9261026 2.488012 -0.06724112 2.7659395 -0.8924401 0.7040938 -7.1739483 0.22871065 -1.4541229 -1.1377747 -5.010119 -3.5623727 2.7445414 -1.7768356 -0.28744972 -2.9539402 -0.64885384 3.2658198 -2.1158512 -6.1313057 -5.7292113 -0.38445014 3.0200868 -3.6043215 4.754709 3.497096 1.2444046 6.8024507 2.0165124 -0.14485215 -4.848029 0.284917 5.3135123 -6.63436 6.521737 7.377413 0.92371285 2.5353067 9.789763 -0.7246405 -7.3091908 4.449008 5.815943 0.5640333 -2.901471 -4.3296094 6.652441 4.3024077 -3.6028223 -0.7656898 -0.5809202 5.562054 9.283545 -8.342322 -1.2495977 1.7255924 -6.460073 1.8664871 4.6433597 -2.9911492 -10.804642 2.756168 -0.84323514 -1.6873337 4.7094383 1.0865922 4.4234343 -6.2389483 -4.201021 1.28753 -3.2591488 -6.340221 2.7253683 -5.2298875 8.276041 3.4317532 -2.9990582 -1.7459738 -3.089152 2.6400218 4.3143864 0.2116284 1.2568884 -4.05125 5.7159863 4.4823637 -7.3543005 -7.2463956 9.071033 -1.6369703 -3.665706 1.34681 6.2180943 0.9047785 -6.0332584 3.7182436 -0.1995225 3.440067 8.602285 2.6893108 0.7457402 -3.8260632 -3.6680448 -0.51326805 3.911675 1.7247751 -0.37356138 -1.8928142 -1.126906 -7.134138 2.5307841 3.0929725 -1.6135558 -0.07030438 3.5381262 -0.015464425 5.7079816 4.0184994 0.073068544 3.7032804 0.5754752 -0.96402586 4.7017994 1.705152 -5.6020665 0.57314724 0.76386404 -2.1711662 0.2870926 -2.0849972 -4.8114967 -0.3343109 -9.415008 1.1280636 1.337662 0.44699916 -1.6617417 0.42138144 1.2886994 4.8347864 -1.9749471 -2.297494 0.736164 -0.17735508 1.365485 -0.0041738553 -0.62763214 0.05728726 1.2824535 -1.5442818 -1.6947054 -1.0754917 1.6336783 -3.3112497 0.70471203 -0.06634234 -4.173118 2.771678 4.579865 4.513741 0.09953882 0.5775721 -5.093216 -0.9012661 5.364492 -4.185818 1.3545913 -2.979684 0.49026877 -4.0024853 -4.5990562 1.7192327 -3.2600377 0.353786 1.1257205 1.4755018 2.5581646 -0.068186104 1.0019177 -1.617309 0.9439968 8.007092 8.565946 -2.9169812 2.5728197 3.2737794 -1.8625789 -2.9544015 -6.3887815 -3.1485415 -3.542045 5.0884967 5.1745443 -2.8641734 2.5079648 0.70271087 5.1405196 -1.3829366 7.0800295 0.5805369 6.0683765 -4.7173815 -0.7493383 -4.0667005 0.71061397 0.53974617 2.7434118 3.275199	N-(indole-3-acetyl)leucine is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of leucine. It has a role as a plant metabolite. It is an indoleacetic acid amide conjugate and a leucine derivative. It derives from an indole-3-acetic acid.
4739550	-0.36062986 3.1448753 0.6767888 -2.7560828 0.03948311 -5.261557 -3.5140302 1.530125 -4.1088 2.165335 3.4245229 -2.7840292 -0.117633566 0.18118289 0.23363298 -1.9550223 -1.2841603 0.32681328 -3.2606342 2.0977933 -4.657858 -1.8014882 -0.9611381 -3.7756984 0.29040453 0.7141056 0.43007392 3.0370252 -0.32901418 -3.624268 -1.9282943 -3.8651388 0.025053203 1.4903252 0.6349149 2.1250489 1.1244038 2.2199738 -0.19094236 2.8577466 -3.0240633 -0.5869287 1.5574216 -0.45291975 -2.8315744 -0.19039044 2.9942667 -1.1278822 -1.7530196 1.5780944 5.2319775 0.6742416 1.9834268 0.98203826 -1.0265483 -1.1513642 0.6548566 -2.4756882 -2.8161073 0.31038368 0.20790035 -0.45846242 0.7470148 1.4383035 -0.7137412 1.970893 -0.22001176 -0.7368739 0.1715625 0.2738097 -0.08007783 3.2207026 -2.06225 -0.08389737 -2.3401482 -0.32288834 -1.9642847 1.9024928 0.5676613 3.946048 0.092845194 -2.7816741 0.2750007 0.8265574 -0.634786 -2.4057386 1.7756081 0.31413695 2.0381181 1.6001463 -0.5617927 -2.1714926 -0.8880261 1.4148414 -1.3388128 1.5582741 -1.036522 -0.13148639 -3.8012924 -1.0378636 -0.32773244 -0.6499904 -2.1647034 -2.7160041 -0.0068838596 -0.13804384 -0.46363187 -2.4389384 0.43619475 0.63120365 -1.4496148 -3.458013 -3.5384812 -0.17533094 3.3651958 -1.6919618 2.878258 0.64423543 0.78624845 1.6951038 1.7699534 -0.98065466 -3.4574404 -1.3748167 2.687474 -3.423565 2.229487 4.2120786 0.64830625 -1.1520777 3.6957755 -0.118075706 -3.5163937 0.9138317 1.369483 0.9629887 -1.4837697 -3.441639 2.2510228 -0.1334725 -1.3545419 -0.20078255 0.8116017 3.664429 6.358716 -3.5051248 1.2415066 1.3272343 -1.7722081 1.3997751 3.9479291 -2.016364 -6.5342264 -0.045039758 0.2566764 0.37482223 2.4898443 0.3896671 0.89491856 -2.9269764 -2.0911505 0.46390387 -1.3175255 -2.6524034 1.6233807 -3.0115426 5.0052557 1.5520577 -2.2784574 -0.028932258 -0.9645327 -0.032342 2.9842694 0.08046215 2.1941373 -2.0581717 3.70466 0.27951592 -3.052064 -3.4698944 5.253892 0.41807526 -2.671847 -0.088038996 2.0670238 0.41294324 -4.6016374 1.9201387 0.3161363 1.9500589 4.7629104 2.1065068 -1.0205275 -1.7625523 -4.868264 -0.23125048 2.253467 1.3452237 0.30586493 -0.48307687 -1.8697152 -3.5780263 1.5007254 2.6054077 0.8892561 -0.34360033 1.5938163 -0.4248325 3.4433777 2.5063896 -0.24329513 2.272778 0.015391655 0.75646496 2.1211414 -0.3498393 -3.4000063 0.34669438 0.51212436 -1.2461605 1.4641985 -1.6940587 -2.2048926 -0.7321112 -5.623801 0.12291438 2.3250637 -0.41773042 -2.1313205 0.516889 0.6669844 4.818159 -0.19296002 -1.0737886 1.0695462 -0.5151352 0.0056001097 -0.50635284 0.53285056 0.10180031 1.3574144 -1.3006288 -1.5053047 -0.8206009 0.5771813 -2.2414408 -0.44294104 1.0861918 -4.1213064 1.5533987 2.4029677 3.7298214 1.1022125 0.10976459 -1.7840345 0.4134217 3.106052 -3.1613784 1.132632 -2.3427196 0.18251532 -1.7253789 -1.064442 0.12024667 -1.488084 0.36432487 -0.7840039 0.3616913 2.7356186 1.4158807 -0.3776636 -0.28097832 2.1294773 4.3639946 5.627531 -2.214415 2.1523654 1.5405418 -1.9199088 -1.6396158 -3.4605093 -3.0617988 -3.1479962 2.1745787 3.0482302 -0.41503352 2.1950202 -0.035480224 2.2205586 -1.210233 4.121991 1.738771 2.6460345 -2.7116547 0.24088539 -3.6997545 -0.2464602 0.60956055 2.1084628 2.313356	3-ammonio-3-phenylpropanoate is an amino-acid zwitterion arising form transfer of a proton from the carboxy to the amino group of 3-amino-3-phenylpropanoic acid; major species at pH 7.3. It is a tautomer of a 3-amino-3-phenylpropanoic acid.
86290021	4.353366 17.943642 8.354973 -11.274807 0.89575654 -24.878672 -7.581247 5.3892865 -1.4247684 11.777944 14.449019 -14.591871 -1.4246454 3.8494437 3.6354923 -8.21802 8.604722 5.5002155 -37.533955 9.449529 -8.625799 -14.733833 -6.1448784 -22.640123 -15.145776 12.091207 2.955442 22.128923 -8.333921 -15.360123 2.3513005 -9.991963 -2.3929873 15.531752 32.082855 10.976098 -7.8970523 27.70675 0.33394998 10.380458 -10.109713 -12.639995 -4.2611947 -4.376317 -18.563904 2.9148898 -2.842621 10.379476 -4.1327915 26.28499 19.270922 6.412806 18.951553 9.140809 18.86288 -10.857467 -2.8532994 6.1555953 -2.280268 -7.5457172 1.1108102 -23.62303 -0.12380039 26.135036 3.3662345 1.641475 4.512352 0.58338463 8.726277 -15.856872 3.9771895 1.9000573 -15.455669 11.500742 -2.7235193 -0.8576196 -17.596779 23.29359 3.7023382 6.2502894 -16.041733 -6.286134 -1.0756773 16.95999 7.3953323 -1.5222291 10.326972 6.2902384 26.398226 -17.761917 3.9498081 6.62432 12.902575 -1.7536776 -2.2497728 -6.390494 9.897383 2.7596579 8.311798 6.4418344 15.448424 4.808152 -19.621243 -2.2506146 -7.932334 12.784453 1.9732269 1.5417864 8.284944 17.611265 -12.722654 9.779858 -13.555683 -7.6960535 11.2943535 -4.4165516 -13.291987 13.101782 20.101547 20.65026 30.332865 5.17011 -11.299829 -3.588297 15.68071 -46.695736 26.675213 28.317005 -12.713514 22.839636 18.296812 -9.703815 -15.687048 18.17137 32.049107 -1.5117832 10.769271 1.4673518 32.63695 15.663395 -15.751409 1.567334 5.009809 9.760808 35.228218 -32.668 -13.8284445 30.346859 -25.1741 2.551686 10.186123 2.056688 -22.185577 7.183865 -7.286049 11.155017 19.92485 24.871655 42.030155 -8.465001 -34.2456 8.232312 -12.204403 -12.464438 19.55028 -0.39302623 31.043089 22.900524 -15.720329 12.763712 12.820576 22.59927 3.7040603 1.6705456 -5.021822 2.6714575 32.436913 15.820273 -19.616499 -16.566502 -7.016533 5.397716 -16.43108 1.7621359 13.967619 3.610671 -1.5012146 -7.002082 10.000501 11.694202 8.216391 26.738308 0.7646046 2.8236196 3.235259 11.04094 8.397366 11.564364 10.8031225 5.8485456 -7.0255666 0.17733411 9.817143 13.729448 9.072708 -11.587129 -1.4494622 -2.9560037 1.6125739 6.447438 -6.6527357 -0.6898761 3.8036904 -20.400715 -1.5921578 2.9654164 -6.471754 -7.3627806 19.747307 -12.223553 -8.372745 13.249577 -10.900629 15.866675 -33.63896 -0.8654025 -19.702003 1.0471121 -5.417673 12.798963 7.3377714 5.7208853 -2.9049866 -9.177866 1.7694788 2.3234255 30.868753 -2.900167 -22.259823 -10.113699 -6.504049 -5.5696716 3.8415885 -5.7326713 10.218211 8.91083 1.0988419 -7.759649 -8.068002 16.98444 15.030894 2.402834 -7.2202168 6.421548 12.304172 0.48007002 14.3167 -22.44951 -18.729591 -5.0641 -0.0636912 -13.976686 -0.9954473 -7.9140825 10.539949 -2.556076 11.290048 -5.2844896 20.425224 -7.03228 -8.917941 -4.079852 2.1085317 4.8749747 12.583904 35.60911 -5.3546853 -9.339954 19.800367 -2.472011 -8.6785345 1.4265134 -5.5066185 -1.3401539 22.450863 5.062868 -1.5886533 -12.360868 21.11595 14.800108 14.721356 0.03468205 25.48506 -2.5620482 12.756105 -18.120344 5.854745 -2.7522533 9.943337 9.955345	(2S)-1-O-(9Z,12Z)-octadecadienoyl-2-O-(7Z,10Z)-hexadecadienoyl-3-O-(alpha-D-galactopyranosyl(1->6)-beta-D-galactopyranosyl)-sn-glycerol is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having (7Z,10Z)-hexadecadienoyl and linoleoyl as the acyl groups and a 6-O-(alpha-D-galactopyranosyl)-beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as a Daphnia pulex metabolite and an antineoplastic agent. It is a galactoglycerolipid and a disaccharide derivative.
9543616	1.5121047 3.0737462 0.7315862 -1.9547982 -2.177454 -2.8965778 -4.922593 0.07309769 -2.8945146 4.595334 4.890154 -2.3435261 3.8590808 0.6606191 0.6272936 -2.4501235 3.8894236 3.0698042 -7.5883794 2.3163934 1.6351228 -0.065260224 -0.9406127 -6.006504 -3.3215637 2.1831732 1.201636 7.42813 -3.5833368 -5.144276 -0.67312646 -1.6359178 -1.3470422 4.055042 7.087016 2.5487359 -0.40982696 4.6337605 0.97203475 0.8655223 0.38706613 -2.8551426 -0.21984978 -1.0841665 -4.195537 0.9578089 -0.13589069 0.49034888 -1.8760345 0.15696302 3.7097912 1.7905633 2.51074 3.0536644 -0.57350725 -1.695546 -1.1057386 1.6364628 1.0299307 -3.3043687 -0.3922175 -3.3774173 -0.78485775 6.2282395 0.43694746 0.56102693 1.3798549 -0.6544032 2.3219697 -3.03277 3.6977324 1.5996325 -3.075224 0.44468307 -2.6890824 0.47394907 -3.5431387 4.003881 2.9257977 3.3331053 -1.1880103 -0.07748799 0.10987116 6.89251 -0.55940133 -1.2768747 -1.840615 0.16378024 5.1820283 -2.7796159 0.46383226 -0.79311603 2.7634122 -0.27792913 -0.96565485 -0.46475038 -0.34505114 -1.5129128 -0.680567 2.3688436 2.87589 0.7519262 -2.5570657 -0.6704419 -3.2339897 3.1828911 0.056623086 0.2905332 1.1291385 3.5273864 -1.6341575 0.5379758 -5.107777 -5.0814466 0.773194 0.67265093 -4.0050106 4.3710165 1.897824 5.161718 5.6026335 -1.315614 2.592006 -0.0480977 3.8499992 -6.9330173 4.8195767 5.2855487 -2.4509969 4.245802 2.4036973 -4.58106 -2.5617032 0.6530524 3.6564586 -1.469198 0.9888256 -0.5169732 6.1335387 2.2091818 -1.1811194 1.2433602 3.7441642 1.44959 4.2999907 -7.124162 -4.685254 5.1074324 -3.8908677 -0.5337277 -0.7748084 -2.425565 -3.2214127 1.6282443 1.2380352 0.93591833 -0.80220485 4.778868 6.031375 -0.3900294 -4.6816196 2.6805992 0.58413196 -1.5832828 2.9177077 -0.34805346 2.9992707 5.1443005 -1.1969175 1.3117009 -0.20685439 4.6258106 0.56558317 -0.5062628 -0.36980864 0.4098414 6.1923094 0.5116366 -3.854374 -2.084409 0.17251572 -0.4333647 -2.7807705 -0.66663754 2.6146011 1.8073907 -2.984328 -0.39266154 1.0884612 2.008992 3.910551 4.785879 -0.102337986 -0.9983428 1.3845997 3.2102468 3.9172928 0.99031126 4.440698 0.6597214 0.39383975 1.108897 1.4566762 0.44972074 1.1054974 -2.7826438 0.28793466 -3.2091968 2.2253048 -2.1514966 -1.489295 3.3543699 3.2725792 -4.007578 3.6428707 -1.0462338 -0.21039534 -1.2154648 4.3225226 -0.84902686 -0.12818466 3.917543 -2.8257957 2.0442784 -5.7473774 2.693207 -3.363113 0.11116631 -0.8836545 3.1839774 1.684481 2.4525712 -0.54832625 -1.4061155 -0.16477334 -1.0829628 3.1412337 -1.4338442 -5.3881273 -3.3139176 -0.6390537 -2.302348 0.22908081 -1.6237323 -0.2967458 1.7990791 -0.45868957 -0.72716373 -2.8221686 4.2950044 3.2484853 1.2002714 0.6918334 1.6916898 1.7913468 -2.7601764 5.4795923 -3.0551317 -2.7832975 -3.456529 0.8892866 -2.6663322 -2.2254238 -3.1571584 0.45062348 0.30072895 5.591735 -0.32860774 3.0924456 -2.7209775 -1.8988138 -0.9769635 0.7505025 4.678005 1.1636696 5.273349 -0.81544566 2.6901052 1.3079491 -2.5200431 -4.759787 2.0573318 -2.602777 -0.43296963 2.238498 3.1124907 -0.31366956 -1.8921816 3.2647839 4.082218 2.572767 1.1187319 3.1993039 -0.6296464 1.9210192 -1.6266438 0.8138162 1.6613405 3.2450175 2.3772752	10-hydroxy-(2E,8E)-decadien-4-ynoic acid is a polyunsaturated fatty acid that is deca-2,8-dien-4-ynoic acid substituted at position 10 by a hydroxy group (the 2E,8E-geoisomer) It has a role as a metabolite. It is a straight-chain fatty acid, a medium-chain fatty acid, an acetylenic fatty acid and a hydroxy polyunsaturated fatty acid.
6925666	-2.385776 2.2249134 -0.35454893 -2.7610795 -0.9365122 -6.554402 -4.2651443 1.5279541 -3.2287786 1.6755736 5.7684565 -6.4894643 1.1758314 5.6721287 2.8410687 -1.1010299 -0.41976404 0.068504885 -6.685166 3.4660234 -5.5380096 -2.7625415 0.7390778 -5.605175 -0.08861722 0.0747723 -1.4335979 6.212067 -2.4226987 -3.888387 -0.36137417 -3.3014498 2.209899 3.1225078 0.115578406 3.216857 0.48152593 1.8093972 -0.32740006 2.6341112 -2.2737572 2.0309403 0.65034187 -3.6614492 0.0796532 -2.535613 6.4246993 -3.3152385 -0.6504322 2.815623 6.0832944 -0.20415905 2.154473 2.099687 -0.3643316 -0.07111099 -2.0550241 -3.0580964 -3.4249215 0.025249839 -2.6766298 -0.6752311 -1.4350492 1.805289 -1.2260633 0.16139469 1.0828507 -0.20439231 0.16459362 1.3496999 1.0340835 3.1531096 -1.7376533 0.4126377 -3.4399858 -1.2785541 -4.8174734 4.7479277 3.7575524 5.8684816 0.8393573 -3.2093654 -0.17877585 -1.0262947 0.26013058 -1.9163027 -0.78055024 -0.37009054 5.745798 -0.75502723 -2.3442419 -4.8543224 -1.3114291 1.3792999 0.5429655 2.1613758 0.982099 0.17451753 -4.8115816 0.10892764 -1.6978585 -3.6490061 -3.6560595 -2.1884658 1.0861137 0.4736999 -0.5745383 -5.663511 0.77906 1.689052 -2.46577 -4.1946874 -4.2043905 -0.83070046 5.481165 -1.8045791 3.3181906 0.24997288 1.245818 3.255497 2.0361943 -1.3605676 -3.2601926 -1.3519366 5.2982397 -5.2880497 4.2857385 6.462992 -0.88938355 -0.17374063 4.0714464 0.65277225 -6.362917 0.15272501 4.450711 3.3327618 -2.128149 -3.113019 2.055199 2.5278645 -2.9596884 -0.47322658 -1.1580077 3.0234056 7.8978934 -5.175937 -0.3279961 0.39721 -3.2620018 1.7377912 5.313626 -3.3471148 -9.46857 1.2357684 -0.4148249 0.63592595 3.0795429 -0.44943237 0.45069203 -5.268159 -1.6899308 -0.41691166 -1.631343 -3.1987753 4.498959 -3.9273596 6.4208493 3.5851607 -2.878209 -2.1539907 0.0980228 0.21720222 3.1626272 -0.087228276 2.7174022 -3.5985525 3.5923684 0.9048602 -4.4355726 -1.9796002 6.4150043 0.14072302 -4.5502977 -0.86856025 3.0836031 -0.39032722 -6.1263156 2.792026 -1.2083653 1.5509254 5.526294 -0.59142 0.5382991 -1.7843068 -4.67687 -2.0169482 2.939717 0.11585978 -1.0907979 -1.6159976 0.007882901 -5.383288 2.3723197 2.916859 0.035653066 0.85842514 0.35964948 -0.794843 4.7866006 2.851405 -1.5671363 2.9214385 -0.16833171 1.4662801 3.7651756 1.8575443 -2.661215 3.0658844 -0.28628772 -1.4309796 2.845032 -5.720507 -6.1099825 -2.5031834 -6.5485425 0.22304969 4.756982 -0.9345203 -0.5614443 -1.6376095 2.5825756 8.80388 -0.07067555 -3.44048 -0.7811562 -0.16566464 -1.0187658 0.36511865 1.5884604 -0.59437346 0.9730307 -2.5358465 -1.7337664 -0.60169387 -0.0834129 -1.7125437 2.3270986 1.1244625 -4.143369 1.2469946 1.4930699 4.8453703 3.64713 0.035069145 -4.511542 0.3613043 2.468139 -2.7554846 1.3688893 -3.8543792 -0.80142856 -2.5997765 -2.9728923 3.2715294 -4.613864 0.82813406 -1.8787067 0.845871 1.5893433 2.3713388 1.5247242 -2.6736956 1.3704712 7.2436256 8.900406 -3.3306859 4.0199594 3.7965784 0.15774655 -0.98172617 -6.5491915 -5.747823 -5.1898484 5.5777917 4.447612 -2.184705 3.2986972 -0.94575244 4.0552983 -0.670505 3.6682916 1.6606741 5.6966257 -4.023845 0.6278167 -3.9157171 -1.2461815 -0.21844018 2.1974468 3.3795474	Naproxen(1-) is the anion formed from naproxen by loss of a proton from the carboxy group. It is a conjugate base of a naproxen.
835	-1.9083116 4.5347147 -1.797096 -1.457525 -3.5532818 -3.6758938 -1.8341607 1.5229529 2.3951623 0.6489656 1.6104101 -3.6591232 -1.5923516 4.4180546 -1.0749488 -1.1921157 2.1564744 0.6311302 -7.5821395 1.9280784 -1.725111 -3.725859 -2.7551785 -1.34382 -1.0599625 -0.5634771 1.1207994 3.6341481 -0.4758105 -2.4156263 1.5200484 -3.4833918 0.18166256 2.9479015 3.5078118 2.1952689 -0.3681389 1.7092683 -1.4848596 -0.20311357 -0.77921426 0.7383884 0.3297633 -2.861617 -1.8848244 -2.7944264 0.26354694 1.0405691 -0.58464545 3.7370722 3.4123144 0.5078476 1.6548148 1.999743 0.09053183 0.402751 -0.31568056 -0.6491335 -0.16537845 -0.86257803 -0.66859937 -0.82673776 -0.80615485 2.2911963 -1.623937 0.31635997 4.4506392 3.597624 0.11471354 2.1093056 0.06560849 0.9464196 -0.5592406 0.0009534061 -0.11537252 -1.7754091 -2.9240375 5.034251 2.8671937 4.3003016 -2.284313 -2.1400032 1.7574954 1.7303245 1.4029416 -1.7369208 1.9597383 0.4860013 5.4849343 -3.1112003 -0.5048495 -1.1459559 -0.93710774 0.11726408 -1.6116688 1.733919 1.8875275 1.4137344 -0.8387094 -0.18213591 0.54207176 -1.8956492 -5.0883913 -1.2651972 2.8350973 -0.03622032 -0.58404684 1.3021541 -0.4149456 0.120144874 -2.4699228 -2.0590544 -0.7026371 -1.6633064 4.089824 -0.5364 -1.6662182 -0.2836145 2.5980544 3.09642 1.4389405 0.3462004 -5.090529 -1.5971802 1.6400145 -3.384673 4.6364145 2.8281014 -1.4285237 2.552356 3.0486107 0.70702994 -3.4798481 1.6758811 7.502855 0.4949264 1.9113663 1.3001382 3.7133949 4.1177635 -1.6581126 -1.6185627 -1.0120401 3.1087031 5.195555 -2.4178634 -1.4699028 3.153717 -2.8946145 -1.0374969 2.5634637 -0.14041975 -7.6188817 1.4994569 -0.2908236 -0.5281228 5.349041 1.763857 0.82154465 -2.7731354 -1.9429886 1.2734271 -2.4796014 -1.969017 2.124498 -1.3572704 6.875501 0.9858444 -2.4888892 -1.5137836 -0.5076183 2.161731 3.2483997 -2.4334435 -2.5912538 -0.3566568 3.9198308 3.4395516 -0.7296107 1.0584546 -1.278591 -1.0571079 -4.228755 -0.54127204 0.3766904 -1.1234905 0.23326388 2.3711088 2.8829443 -0.113544196 0.7181247 2.971814 0.8640674 0.842209 -1.0128568 0.90007746 2.4742727 -0.11515129 -0.28983206 0.8108061 -0.7989993 -3.240191 0.6852817 4.235387 2.0124228 1.2184606 -0.45224196 -3.2008271 1.6775473 0.86328 2.5366719 1.209697 0.7138196 -0.2515998 -0.6169679 1.5901983 -0.39910287 0.8186604 0.6092456 -0.742979 -0.29827678 -2.7808495 -0.5107112 2.9541156 -3.6706476 -2.5360625 0.27859288 -0.25490102 -0.71906525 -0.72494805 1.7238867 1.9955014 2.1352525 -0.6807146 0.5094559 -1.3139307 1.6711487 0.26728165 -1.6351224 -2.5545366 -1.8348182 -4.2507505 -3.0098965 -0.72008634 3.1137557 -1.3076874 0.594104 -0.608347 -1.4588217 -1.4482809 4.7520614 3.0694838 -0.84856147 1.9578124 -0.02418217 -0.35197723 2.8531992 -3.3281612 0.008702353 0.25551954 -0.41655532 -3.4924767 -0.16246724 0.6851125 -1.1997417 -0.106774166 2.378462 0.5406169 1.5035883 -0.4009428 1.9616545 -1.1114341 -1.5142456 2.091267 4.6975102 3.2804232 1.0889546 -0.11486425 0.6620454 -0.986592 -5.175071 -0.9981721 -1.1909357 3.2605097 4.6780667 -2.5891778 -3.2930653 0.795859 5.3191643 1.2726033 0.28744525 -1.2657037 6.407617 -2.1741111 0.6119708 -5.484218 1.6683556 -2.0263202 0.650259 4.101197	Dehydroascorbic acid is a tetrahydrofuranone. It has a role as a mouse metabolite. It derives from an ascorbic acid. It is a conjugate acid of a dehydroascorbide(1-).
86289430	3.244173 7.3665676 3.604104 -11.571205 2.0557973 -7.681932 -5.0049915 7.2012467 -9.170481 4.9256372 9.554149 -11.015806 1.5060244 -4.08621 -1.8187637 -5.5051246 -1.3184855 6.8720684 -14.344228 -0.029066175 -8.336972 -6.2157745 -0.063586205 -17.394865 -3.7885618 10.391538 2.3453805 10.8435335 -7.887957 -8.170961 2.5997136 -7.9454565 -1.9358139 8.468472 10.426461 8.849612 -6.59207 17.917477 -3.3279996 10.009925 -2.7288687 -13.05707 -0.7885536 -2.6610703 -13.369663 0.081074074 -3.555833 5.3745975 -1.5834823 10.115338 9.686781 5.9276776 8.556335 7.41157 6.4685793 -9.266853 3.043245 -0.077244356 0.7237047 -5.549998 -2.1487708 -14.964622 3.6111984 16.915382 7.618739 1.0376602 0.3785802 -1.9839749 3.720213 -3.485826 -0.31894928 -1.9434639 -6.8204017 6.8779035 -3.6846304 1.1944485 -2.434621 7.827618 1.716687 2.2286036 -10.267216 -2.3700185 1.1522061 10.882468 3.4303024 -1.2844919 4.275683 3.877929 17.255081 -7.6900983 3.96523 7.9128113 6.8064084 -1.5901384 1.62389 0.08360797 1.1936362 1.1332802 5.9439816 10.024986 7.62545 6.1369133 -7.1703243 -1.5411813 -10.222022 6.3050947 0.823362 4.0336456 4.7290683 11.921132 -7.9288507 5.81408 -11.464105 -3.480463 2.2071674 -2.0419183 -4.3912373 7.043114 8.447541 13.562581 15.961644 5.518102 -8.644926 -0.099554196 6.766771 -20.057613 10.5368805 15.772617 0.58145285 8.836199 15.584957 -7.9850135 -5.938285 6.4917417 10.050279 -4.700722 5.284015 2.7352374 19.281752 -0.6153362 -8.592206 1.5752867 2.3957362 7.811391 15.546805 -21.212225 -7.0400667 14.834844 -11.891621 1.6133686 3.898778 -0.69052935 -10.134969 5.0159864 -7.1267486 3.812746 7.4363503 14.275112 20.430384 -1.9969845 -14.007614 3.4050307 -7.542102 -10.615448 11.104024 1.905946 9.002854 11.654936 -6.5565147 10.011435 4.682246 13.77412 -2.0048528 0.75896007 -4.4006734 -0.5748697 19.97008 9.079926 -17.368643 -18.930445 1.2057275 2.1288047 -7.714418 3.264055 10.550125 6.492591 -2.5944402 0.02991221 7.673811 12.621159 4.078906 17.41355 -3.9403281 -1.696839 0.120675325 2.5207057 2.2659605 9.159671 7.6136365 1.7459953 -6.9311805 -1.4154912 4.774112 4.868916 2.837525 -10.010078 0.57428086 -0.19693664 1.138716 0.6111545 -4.877608 -0.91295326 7.51402 -12.239202 0.36052364 0.08023195 -9.130909 -3.202513 11.229487 -5.396862 -4.532634 8.970018 -6.4146013 7.1454897 -23.971516 3.466563 -7.800595 0.8055796 -9.365669 10.870473 0.06571446 1.9388583 -7.419615 -6.357745 2.1716874 -0.5390572 14.146302 0.7012944 -7.541438 0.3338375 -1.2269013 -4.732092 5.3186283 -4.1226397 6.3096604 5.5863943 2.048699 -4.19374 -6.2857113 11.563703 9.042458 -0.25347185 -1.189679 3.862557 2.9208305 -6.371117 9.604741 -8.704288 -9.660833 -5.8672824 3.226464 -8.162441 -1.8870058 -5.8694196 7.7443132 0.3645591 2.871435 -7.485401 11.75862 -5.1902676 -6.523802 -5.652035 0.6456264 2.956991 2.0247517 15.732046 -5.3643446 -4.295872 10.208153 -5.2247896 -7.5946517 0.60710484 -3.284027 -1.0364525 13.673161 6.1231537 1.3025235 -0.89845294 10.059897 8.358986 11.977187 3.1256337 9.499339 -1.9522257 4.3537526 -10.362803 6.052813 0.13675621 5.995448 6.2354827	L-erythro-N-dodecanoylsphingosine is a sphingolipid that is the N-dodecanoyl (lauroyl) derivative of L-erythro-sphingosine. It derives from a dodecanoic acid and a L-erythro-sphingosine.
22178220	2.283527 0.446966 2.7293031 -2.0215998 -4.9122624 -5.4525843 1.5802226 2.8600433 -0.111735314 5.3210616 1.6844475 -1.1701598 0.14244002 -3.0725777 -2.0484087 -3.5028343 2.252613 -1.5281413 -2.5008585 1.5997585 -6.2524686 -3.9045248 -2.1848278 -5.2595387 -2.3730874 2.1051824 2.9867463 4.3416924 -2.129317 -4.052135 -4.5856404 -3.892879 1.3623792 3.8735507 1.7244754 2.1417985 1.6098484 4.756998 -0.3469501 9.338742 -3.5745683 -2.2350917 1.2411752 0.14479 -2.9130466 2.5723643 2.4139948 -1.7470998 -3.7582881 -0.22046566 5.0329547 0.9597715 4.350198 3.8592234 4.3087134 3.1366024 2.5342865 -1.0627464 -1.7032655 -0.8503004 3.5762172 -3.7442899 0.50811654 1.164555 -0.81091136 0.8269285 2.66313 1.0767921 2.1430986 -1.4638094 2.5090013 2.2668679 -5.5555773 -0.94334 -3.0092444 -1.4741503 -1.3931488 -1.4870735 1.1218885 0.6839181 -1.3858018 -4.6601562 -1.5614549 0.14551759 2.078075 -1.9053363 -0.40162164 7.011485 -0.8254812 2.2364366 -1.6774052 1.8767669 -1.1573592 2.0730596 -3.7384717 1.9751396 2.3197494 -0.6926302 -0.8403319 0.010996208 3.2135668 -0.3181489 -1.9204284 -2.058707 -3.9444628 -1.3117375 -1.430609 0.6189277 2.1054099 2.8149772 -2.2202344 0.11427367 -3.0288754 -0.63931215 1.6452779 0.97156906 1.0830988 -1.3213139 1.5838158 1.0590454 4.494742 -2.2852528 -2.8353431 -3.1370971 -1.8407234 -2.3413157 2.9975214 3.7209203 -0.14142436 3.0038266 3.192219 -1.6086404 -3.9940739 1.515302 2.851113 1.9290327 2.8986897 0.024627373 8.168218 -0.3888926 -2.5007653 -0.5567338 0.18401143 5.0211096 4.949783 -5.67676 -0.6005311 3.5432549 0.28954548 1.2905645 0.52752477 -2.1271474 -4.5582137 -0.94040906 -0.44694313 1.7796628 4.1136055 1.9016083 3.6393511 1.523741 -5.777257 2.1265104 -2.2403162 -3.587186 -0.7640033 -5.395528 5.3005943 3.603417 -4.0355597 1.8529062 0.98811156 2.2928822 2.0906367 2.4281547 1.7071046 -2.1510656 5.2127423 5.1403093 0.14329037 -3.1024072 5.1014566 -0.918826 -2.8779905 1.0156432 0.6836072 -1.0069969 -3.9030578 3.4065847 1.497704 2.71179 5.9930496 5.2931204 1.5772704 0.8747462 -3.4799423 3.751922 4.099265 0.9989091 -0.14764936 -1.2375797 -6.2384233 -2.1283314 3.32418 5.9904647 -2.1743393 -1.5986315 3.2002804 1.5756915 2.6535854 3.8008947 0.18560407 0.3160714 -0.016049154 -0.35627264 3.579765 -1.0811504 -5.6215444 -2.332493 3.1327963 1.5445726 0.6929288 -0.5327113 -3.219498 3.7491846 -6.1623316 -3.387434 0.80095714 2.5236235 -1.2960892 -1.1719369 2.3739939 3.0009172 -2.644113 0.025524557 1.6597204 1.0925579 4.631766 -2.1127596 -0.76371074 0.30452865 3.7463534 0.26975566 -2.867918 -0.9334687 2.8384776 -2.3041103 0.77913934 2.7123735 -3.3658874 -1.1489751 5.604145 3.1259422 -0.6464014 3.044563 -2.3463132 0.54318917 3.2403462 -2.9178648 0.45589313 -0.62904596 2.5169885 -1.9435532 1.8829846 -1.1833655 0.057681516 0.673947 0.74776393 -1.2062234 3.9586306 -1.3681867 -0.96661615 2.661987 6.6268654 5.8438597 4.575546 -0.5699952 0.91761625 -1.5603024 -5.076753 -1.5727129 -3.809975 -0.5573907 -4.451988 -3.6860836 3.6696613 -3.5480754 0.78630614 -2.0343964 1.9263014 0.42301488 9.85191 -0.37511626 4.4012322 -3.5518878 -1.6746143 -5.5753827 -1.3988533 3.3471572 7.9616632 1.3999918	Iron(III) citrate monohydrate is a hydrate that is the monohydrate form of iron(III) citrate. It is an iron-based phosphate binder approved for hyperphosphataemia in patients with chronic kidney disease. It contains an iron(III) citrate.
7276	0.57848346 3.322861 -1.2986037 -1.1683822 0.17008863 -3.3945756 -3.9934638 0.8812662 -2.1192164 2.1245995 2.116197 -1.1874374 -0.2284492 2.851444 1.5576149 -0.11654413 1.6807398 0.3666258 -3.2694478 2.2163036 -1.7790055 -0.27904445 -1.8966132 -2.2987776 -0.82932794 -0.33754492 -1.1352348 3.4890676 0.022450313 -1.1213948 0.56540847 -0.64307356 1.4820222 1.3563046 0.82163197 0.5891093 1.6756274 0.65941805 -1.7027057 -0.9808036 -2.8337057 2.3371685 2.1393754 -0.52795863 -1.0781243 -2.8820035 3.6431804 -1.6823474 -1.432223 1.870181 3.0066056 -0.77938354 1.6095352 0.46250498 -0.99579227 -0.24846469 -1.8672754 -1.2361252 -2.7303169 0.19938551 0.65122324 -0.7361474 -1.1289973 1.9792843 0.15793745 -0.032324314 -0.27446425 0.47707355 0.23969293 -0.038228996 -1.1721605 1.8471291 -0.6355075 0.7511124 0.5956206 -1.0623865 -2.8005064 3.2577853 1.6929134 1.4505879 0.7847722 -1.2686416 0.9610927 -0.43813124 -2.09147 -1.4083519 1.0866297 -2.7707083 3.580489 -0.94120604 -0.31548655 -3.534032 -0.37493834 0.42055318 -1.4019217 0.6944032 -0.5360416 -0.4359639 -2.3683796 -0.9778732 -0.6862937 -2.4112198 -2.3609884 -1.2723593 3.3055108 1.4147187 -0.069871515 -2.7384713 1.1544856 0.4043471 -0.67308867 -1.7435575 -1.4920441 -1.3397329 4.5943313 -2.795455 0.8073408 0.25203475 0.9300084 2.0566254 0.6002963 0.3995877 -2.1920323 -0.50646865 4.6990633 -4.4181857 1.9134802 2.5806773 -0.588073 0.32155672 0.8846589 0.37330064 -3.2568665 1.2006398 2.7229507 1.6801428 -0.27333152 -2.5575433 -0.6072594 2.4580107 0.008096091 0.41474503 0.4605123 2.29065 3.8659675 -2.0758522 -0.1839085 1.3700222 -3.5838714 0.9076905 3.9402666 -2.6308184 -4.313733 0.8796934 -0.6109268 0.053799625 1.6411083 -0.016916156 0.7207278 -4.2489166 -1.2827466 -0.88910264 -1.4629496 -1.496069 1.2686743 -0.14112309 5.110921 1.8975816 -1.7256536 -2.752183 -0.5024851 -0.5474013 2.8812203 -0.7856766 0.65373516 -1.9867034 1.43684 -0.060566418 -2.8507602 0.6219982 1.8523486 0.23792544 -3.8189895 -0.8568892 1.4602424 0.9518863 -1.0441369 -0.6213528 -0.8431107 -0.61839366 2.553013 -1.9491485 -0.13059148 -0.535691 -2.6594608 -0.9212203 2.0117254 -0.122902654 -0.28398517 -0.023505904 0.58921796 -3.5357795 0.8224951 2.904701 1.8113315 0.31467444 0.23855796 -1.3216193 2.231146 1.2586993 -0.4269786 1.5635997 -0.14548455 -0.76425886 1.165378 1.3345338 0.4683878 0.7000025 -0.7787233 -2.041534 2.1600282 -4.6604767 -2.4804513 -1.1248953 -2.5043817 -0.45793307 2.0240529 -0.5341048 0.30625755 -1.1531174 1.1289549 3.104589 2.0284696 0.7662428 -1.3182338 -0.42254788 -2.2177927 0.6939037 -0.5412164 -1.2115573 -0.4341115 -2.967751 -2.615413 0.39500773 0.053300984 -0.90373576 1.452775 -0.24746194 -2.102449 0.45523578 0.99716145 3.4481127 1.2927969 -0.7229732 -1.7750924 0.8954774 2.2685397 -3.1235094 -0.6616005 -2.0402994 -2.1865733 -0.743451 -2.1183712 0.8629032 -3.1438985 -1.6855512 -1.523509 0.49659792 0.2978163 2.8047705 1.1390253 -1.41694 1.1729643 2.8106768 5.220544 -0.9648289 2.146195 1.818126 -0.8091102 0.9415844 -3.4506316 -3.507589 -2.2744594 3.9317822 0.96114576 -2.346294 0.63135326 -1.5309904 2.9739068 -0.17721823 0.22357701 0.09581189 3.619056 -0.6926392 1.4720986 -2.8295379 0.6253809 -0.80789846 -0.5550754 2.4253035	Styrene oxide is an epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group. It has a role as a human xenobiotic metabolite. It derives from a hydride of a styrene.
91850171	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Alpha-D-Glcp-(1->3)-beta-D-Galp is a disaccharide that is beta-D-galactopyranose in which the hydroxy group at position 3 has been has been converted into the corresponding alpha-D-glucopyranoside. It is an alpha-D-glucoside, an alpha-D-Glcp-(1->3)-D-Galp and a glycosylgalactose. It derives from a beta-D-galactose.
24778899	7.377141 11.233768 5.190114 -14.646774 7.666416 -11.803328 -6.029119 12.798898 -10.647239 8.434489 15.994718 -16.998428 4.445604 -2.5919135 -2.5719435 -10.711853 -3.0103517 13.310881 -24.003826 -0.404274 -10.99952 -9.393069 -0.19284552 -25.772804 -9.341759 16.895966 -0.6529809 21.770252 -13.723819 -14.565859 1.1861459 -11.849337 -3.9135902 11.937576 17.834513 13.829315 -10.07519 33.42746 -3.9321122 14.669612 -6.520562 -18.407827 -4.091159 -7.8590207 -24.255856 1.4336603 -1.828851 5.34811 -1.7004693 10.431729 18.936478 6.039502 15.158236 9.801403 13.589439 -18.028076 2.6186628 -3.7561538 -1.7864344 -9.052072 -2.900307 -23.976685 3.5065613 27.497213 12.2348385 3.2231095 0.009470083 -4.643309 11.337969 -6.793473 -0.72611034 -1.9062486 -12.233751 14.388839 -3.4846222 3.5209272 -7.8512797 13.722657 4.224602 6.2641115 -14.069506 -3.14486 0.16733585 14.419699 3.411022 -0.40090877 10.322379 8.8633175 28.137787 -13.267368 3.257533 13.566368 15.502318 -4.1719584 -2.2632043 -1.006622 8.515615 -1.3047584 14.281852 16.490751 13.189208 10.896616 -9.738703 -1.2555345 -23.742815 10.115138 4.598968 -2.4477646 10.254201 23.707212 -12.707477 9.933557 -21.35827 -3.622126 6.2613645 5.0875187 -5.312501 7.909435 13.700475 19.37091 28.464832 5.949393 -15.92016 -0.4466233 10.07983 -40.620483 20.800299 28.045301 3.3417182 18.63812 25.378284 -16.82416 -10.324254 10.360689 17.003325 -3.0710826 11.729763 6.8378224 31.32148 1.7689675 -15.171274 3.3679101 0.3427874 10.010159 27.344122 -34.30955 -8.169482 27.282772 -20.357294 2.6356807 8.739318 0.64099723 -19.770697 5.035735 -12.351949 10.666458 11.999882 25.627382 35.70342 -2.9472547 -22.664127 8.51538 -15.070262 -17.09887 19.428259 0.27881607 12.873864 23.30724 -12.174775 17.785503 14.114578 22.7423 -2.2929964 3.828423 -5.361769 -2.1548727 35.196045 10.773828 -24.937765 -27.946266 3.0929148 4.7882566 -11.508905 -2.0224447 16.274483 10.198938 -7.2013564 3.2544637 10.31917 18.549955 8.0511055 31.925707 -4.9281254 -2.920618 -1.0932373 1.9017586 3.2100818 15.672913 9.683974 4.594701 -17.663328 -2.9522078 7.9491262 7.4976687 7.312975 -13.622046 2.056975 -0.24455053 2.577177 4.1127815 -11.605306 -2.7542386 10.01263 -20.064182 -2.0236678 -0.97534585 -13.034632 -1.3896992 23.705324 -7.1271324 -8.1732025 14.254842 -13.221253 9.369784 -39.98903 2.2684875 -12.795178 -0.12677357 -11.727748 14.799518 4.6213045 7.672116 -12.027843 -13.2574415 4.4599156 1.9954029 27.669678 -1.2454586 -12.15117 0.6003696 -2.0202034 -4.773426 8.375494 -8.032064 8.225061 7.1473246 4.476409 -3.9231296 -6.8290663 17.514305 11.559249 0.5755398 -0.6068497 2.4698753 3.7561345 -5.3098226 13.132985 -17.49693 -14.915724 -10.762547 6.440967 -13.014037 -1.2370181 -12.11746 17.592663 -0.7817081 1.5597849 -14.435456 16.801504 -7.975348 -12.758431 -6.7034383 6.9997907 4.713136 5.048592 27.16881 -8.48473 -12.683283 16.220137 -9.915843 -8.564237 -3.8484278 -10.14306 -4.603609 19.036898 9.336357 6.5392413 -5.697297 12.995283 10.697222 20.254078 7.4493246 13.881531 -2.976197 12.156607 -16.149033 7.340386 3.3702633 9.502498 13.004411	1-[(11Z)-octadecenoyl]-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and docosanoyl respectively. It derives from a cis-vaccenic acid and a docosanoic acid.
70679127	2.1768088 3.3181875 -2.2503562 -1.3288982 -4.034994 -3.3802903 -3.0043077 -0.29521275 3.251525 3.6323097 2.0913658 -3.0688858 -1.835789 7.44166 1.960273 -0.9473285 8.29786 -0.41546482 -6.684986 4.234019 -1.2934126 -10.359902 -5.8170195 0.23610875 -4.137475 1.0202496 -0.40192026 6.664233 -0.48334235 -5.3191214 2.4401727 -1.7025462 -0.109266624 5.0065203 7.2360754 0.79538083 -0.9679198 3.5396857 -3.0848377 0.21860719 -3.8660014 4.657929 7.9565525 -2.7009025 -0.660361 -2.6685827 0.7988311 -0.69527125 -2.4498858 3.2275605 6.3733683 -4.1340203 3.5510676 1.8632212 1.7756816 5.759414 -1.9802375 3.2408712 -0.7702756 0.37524572 4.5658946 -4.7959213 -3.2962816 8.999037 -3.8543434 -1.1318529 3.1513302 5.6081786 0.24428374 -1.4300175 -2.2742305 0.2583644 -5.5222287 -2.2712746 2.25196 -3.1919343 -3.2754703 7.3484306 3.5036333 6.031152 -2.8801475 -1.5270607 1.1748322 5.61765 2.321792 -3.5159965 0.5772576 -3.615187 6.370883 -3.030582 1.5199631 0.70640093 -2.2376592 1.5548137 -2.3723934 2.9587815 1.0744246 2.3121095 -3.8331196 -2.6655545 1.3780357 -7.3094068 -4.8945665 0.28878975 5.1768727 2.9623756 -2.4986947 -5.844669 -2.5224087 3.6001265 -3.447808 2.9682763 0.27805445 -1.3763196 6.03832 -3.164284 1.032942 -0.6697103 5.439229 5.2839084 2.288542 1.324987 -2.9497557 -2.1180444 6.973851 -7.8111253 7.6050553 2.1216755 -2.2451797 4.6158423 1.8430899 2.4927237 -6.7598963 3.185582 9.40631 3.1110399 1.7440385 1.0683622 6.7217913 7.2335415 -1.871536 -0.8576294 -1.1322366 1.818073 3.1708438 -4.470938 -4.561957 3.846026 -3.5983136 -1.1082463 -1.3814669 -0.7866287 -6.38464 1.9798852 2.6530678 -1.8322139 5.385081 2.1075087 3.654732 -4.0171494 -4.60079 1.3076897 -2.188938 -0.81380177 -3.0280852 -0.80405885 8.818973 3.2457433 -6.625843 -3.5581667 2.18564 4.802486 2.220947 0.23660113 -2.837462 -1.1801268 1.1477202 5.262475 -0.54212177 1.8685112 -1.8869325 0.5766202 -6.3372693 -0.99649245 1.6430233 -1.499094 -5.2199693 2.4686627 2.6296618 0.797286 3.9412868 2.3893209 1.7795503 -1.1920561 1.5705369 -0.7017701 4.720988 -1.1130513 1.9760838 1.9246589 -0.23458502 -0.5143822 1.7007167 7.636349 1.0889381 1.634915 4.8492165 -1.6266173 3.2857223 3.8513815 1.7274977 0.344451 -1.8815882 -4.4378924 2.0830162 1.7090471 -0.45850003 -1.5600796 1.0944364 0.14785159 1.8679246 -3.6265254 -3.4261498 1.1398888 -2.6971507 -5.3302703 -1.7533445 1.5492245 0.27317184 2.0139263 1.4070411 2.5375135 2.5200887 -2.5289807 1.2194793 0.7385693 1.3082402 0.19488493 -2.8160815 -6.2371645 -2.3285303 -2.1063678 -5.3430657 1.5331093 -1.5504694 -3.6269102 0.53535664 2.4541636 -2.751964 -5.2245064 3.2777314 1.7824752 -2.4240673 1.8039922 1.2313763 4.2482376 4.6283016 -4.0735264 1.3540273 -0.941142 -5.3444476 -1.4470905 -4.0079317 -0.59387785 -3.6129973 -3.2004764 2.0646126 0.17976256 3.6154857 -1.0635214 1.2275189 -0.82852566 -0.45537013 7.1013327 3.3589714 -0.96687275 -0.1556949 3.2190635 -1.863833 -1.87699 -8.386963 -0.9708891 0.15599611 3.3756258 1.7787933 -4.628079 -6.0000534 0.49968106 6.2460294 2.2145758 3.9781497 -2.8617027 9.726674 2.0527487 -2.9257603 -9.46425 2.845512 -4.5128508 1.62047 6.5133023	Neopentalenolactone D is a sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has a role as a metabolite. It is a monocarboxylic acid, an organic heterotricyclic compound and a sesquiterpene lactone. It is a conjugate acid of a neopentalenolactone D(1-).
46878399	-2.477379 4.934247 0.9399233 -1.0163867 -0.9991827 -18.025505 -0.57530826 1.8130472 9.306206 5.9760394 2.4774802 -4.1849546 -6.5811925 5.1984243 5.879879 -4.8610573 2.6953754 -6.97559 -18.057465 10.65541 -8.261849 -14.236775 -9.018192 -5.770095 -5.73091 0.37826353 3.4743152 6.3870535 -1.827401 -5.353 -0.0594769 -4.637371 1.400854 8.35013 11.133974 2.2714148 -3.5491908 9.095499 0.59998554 1.3631024 -7.7406845 4.486424 1.9183174 2.0987253 -2.2028794 -1.4146649 1.9479878 1.5668018 -4.297659 15.685942 9.609426 -1.8051535 11.399701 4.807567 10.785473 1.5890163 -5.110015 6.412987 -4.5011616 -1.8608994 5.8850503 -6.296872 -1.4464492 3.8375802 -7.3667974 1.806418 5.4496684 4.7480164 0.50165975 -4.153979 2.566506 1.7114428 -8.425898 0.89151084 -2.8568895 -7.1709104 -15.24857 9.2779665 3.760327 5.9214835 -6.626382 -7.1148586 -3.5097544 2.4428055 4.713613 -3.8168268 2.9075317 3.8796856 8.141462 -1.0373588 -0.9653007 1.4782591 -3.0797007 5.1784005 -3.0468123 -2.6750731 10.037319 0.261024 -2.6725714 -2.2263584 5.053752 -1.8097667 -12.56914 -0.11903281 6.608069 1.2319974 -2.7870944 -3.0432913 1.165124 2.8036242 -9.297479 4.3404193 1.4897004 -1.4207053 12.004965 -5.7358675 -1.1228657 4.028002 7.872964 9.319085 9.9262495 0.37278706 -9.616521 -7.037241 7.7558036 -14.12674 15.053971 6.2023606 -7.829595 6.552568 3.3208442 4.189635 -10.617849 13.990616 15.740511 4.1641655 5.995749 -4.433345 13.528398 11.630232 -6.658187 -1.2708011 1.0228783 3.5246623 19.405897 -7.123237 -4.9369617 12.319812 -7.782148 0.16168308 7.0691667 0.43664148 -6.9318175 0.45585132 2.0950763 3.0711744 14.975028 5.4377065 13.525908 -2.2732503 -15.003248 1.2893356 -7.880306 1.4469131 5.0852623 -5.0112405 20.506409 5.1470942 -13.325752 -0.7568526 8.205931 8.803479 8.63406 -0.062403962 -2.067666 0.16302127 11.951112 13.666704 -0.8506077 -2.4401596 -4.939311 5.252926 -9.237336 0.03938237 0.6684822 -2.5586853 -1.0837053 -2.7478213 4.4744306 1.415043 6.9919868 5.8602333 3.2596548 6.8945327 -1.6836601 2.5599637 4.740676 0.9172915 1.0181184 1.2938925 -2.967702 -6.798881 5.9638834 13.283087 3.7139275 0.570176 0.92372257 0.4774289 2.6500146 8.917383 -0.83877724 -1.9043427 -5.6629987 -2.4491167 -2.2352512 5.5918965 -3.5962796 -2.8300917 2.401158 -5.24208 -2.5435114 -0.966618 -4.764877 8.489489 -4.5096736 -9.078385 -5.174695 4.7715764 2.4608896 4.0321813 0.96394145 6.041887 2.3087666 0.90055543 -0.4033964 0.5154933 8.501395 -1.6326365 -10.838025 -5.2246675 -1.4114172 -2.4959056 -1.8267709 -1.9418043 5.739707 0.53572464 4.4824557 -4.0761123 -3.9890597 -3.4640155 3.3598876 4.907195 -3.927031 4.6027 1.3701491 5.0350275 1.8898793 -12.115362 -2.0088654 2.4295902 -3.6854694 -5.4656677 2.0800624 -1.7823678 -1.1461016 -4.5421147 2.966941 6.3214602 7.5739665 0.30732077 2.2642152 -0.42247885 1.9762492 6.9083233 12.674107 7.1620836 1.3279907 -4.474401 6.5676284 3.8767152 -4.0379148 -1.6720577 0.9986168 3.2541263 11.626932 -9.796459 -1.888391 -2.5891314 10.048091 3.25813 8.599485 -6.0270224 15.285646 -2.3087661 2.254787 -13.824241 -1.581644 -3.9886727 8.206301 5.045233	2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-beta-D-galactopyranose(2-) is a carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy and sulfate groups of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-beta-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions.
4068592	-0.31843704 -0.24623086 0.9183649 -0.65200967 1.6489124 -2.9894183 -1.3660276 2.6435382 -0.47367483 2.5435035 4.0066957 -2.1488018 -1.1740755 0.40594575 1.1031144 -3.4962773 -2.4879694 -0.0741483 -2.3907418 0.6136288 -4.1869884 -1.1039029 -2.5420134 -2.2028046 0.3645024 0.81247807 0.784175 0.96237105 -3.2347035 -0.65264577 -1.8248273 -2.4145062 -1.2719327 2.1394463 0.6517664 1.182289 -0.7750098 2.9629004 -0.7622296 -0.47430006 -0.896086 -3.265683 0.97216874 1.4751583 -2.750755 1.1316746 2.3280063 -0.36914644 -2.2501905 2.5677807 1.9614855 0.593401 2.9702873 2.1205065 -0.9154793 -0.030719891 -0.81612533 0.07833658 -1.6931894 -1.3025533 1.6438763 0.18283153 0.061875008 -0.63625425 -1.2345933 0.39445245 0.38631594 -0.31351188 1.2087682 -0.2290206 1.153182 -0.6945242 0.026758775 -0.4553135 -1.2085615 -1.4958829 -2.0395825 2.3258097 1.9823666 2.9307017 0.4763574 -1.9097596 -1.2790536 1.4219913 -0.33324522 -0.8254976 -0.69474864 2.1819046 2.1274092 1.8151596 0.52517563 1.0088179 -1.9220685 0.35296544 -1.8046298 0.49489245 2.647812 -0.85704833 -0.872395 1.4524167 -2.1625986 1.7686605 -2.3518772 0.8163231 -0.4420581 0.08840255 -0.15235186 -2.091025 1.8534876 0.5798725 -4.9810543 -0.20854943 0.01884684 -0.6961602 2.100661 0.88001424 0.4406552 -0.75349677 -0.6393361 4.001625 3.7734153 0.03946217 -3.2425787 -2.3053277 0.9414243 -2.133161 2.8588328 -0.17338125 1.3619227 1.260958 2.1647065 -1.2404708 0.50623 1.1098437 -0.13411589 -0.5805342 3.416143 -1.1240636 2.5967095 1.0607271 -2.2013597 0.028585345 1.6274786 1.1862626 3.5184515 -0.036046054 -1.0340049 3.0896585 -0.44088745 -0.051216424 1.7729036 -0.86464095 0.32323796 -2.4406717 0.47161546 0.29050365 1.6854498 0.19882779 1.8787135 1.0424505 -0.8164664 0.5765487 -2.4290998 0.4083531 1.648552 -1.8391693 0.5388611 -0.072338946 -2.9059873 1.3162208 2.6849449 1.749731 0.6211481 -1.0823666 0.035022963 0.29064032 3.48963 2.6738112 -0.8632671 -2.776297 0.8069219 3.5202568 -1.1888973 -0.027772993 0.7042243 1.2953101 0.110996634 0.68624467 1.4099476 1.3530154 2.6013255 4.46442 0.08983366 1.3341104 -2.6933246 -0.50605035 1.0939864 1.4272485 0.27344325 0.047699008 -2.569671 -3.1123974 2.7238688 3.077308 0.45387268 0.87969196 -0.21498008 0.6295111 0.91240376 2.8909647 -2.4219112 -0.041434854 -0.9170082 -0.55788994 0.53019875 -1.1791782 -0.50260586 -1.5632292 -0.8117511 -0.7396881 -1.0906125 0.55895805 -1.7513186 1.0749239 -0.810637 -2.7698581 -0.15537746 0.9392903 -0.11857059 1.2351648 -1.5445826 2.3013244 -0.48794496 1.3245097 1.1916323 -0.49862912 2.2413132 -0.011476141 -0.7420872 0.35773695 1.2286867 -0.3325123 -0.6927359 -0.61427903 0.0056211054 0.48122823 1.9714186 -0.21167272 -1.967338 0.8720157 0.8479731 1.4705939 1.4938732 0.45548442 -1.6383616 -1.2056321 0.045466866 -2.8689492 0.4625123 -1.1456167 2.05443 -0.9053923 1.366194 0.46346185 0.80264753 -1.3034964 0.41493893 1.4642184 1.8274984 1.9212894 -0.14562422 -0.21032543 0.7460302 2.6580496 3.4613504 -0.18239251 1.0745271 -0.9997111 0.9684037 -1.1227816 -1.0519831 -1.2864563 -2.445158 0.4078498 5.428348 -2.3251424 1.2097743 0.323647 3.4769151 1.3251032 4.492457 -0.66708744 2.1213748 -1.07649 0.13309641 -1.9427092 -1.3130645 0.1872944 2.7991862 1.0027628	Taurine zwitterion is the zwitterion formed from taurine by transfer of a proton from the sulfonyl to the amino group. It is the major species existing at physiological pH. It is a tautomer of a taurine.
9543736	5.3180847 11.720034 4.7358813 -12.648325 -0.25398752 -9.730385 -8.972865 6.4087763 -13.2007265 9.375176 17.132277 -12.396523 5.462746 -3.1729605 -0.9730365 -6.6919985 3.861703 11.633687 -18.860132 0.88567764 -5.2656097 -3.2075806 2.3066359 -19.799677 -6.2890344 10.509275 1.6486272 17.85733 -10.190851 -10.571799 1.7222859 -10.573069 -5.7058945 8.549394 18.380798 11.564115 -5.5878634 21.84206 -1.469531 11.700184 -0.9330259 -16.604229 -2.8649235 -5.626733 -17.116592 1.851739 -3.0238802 6.4614983 -3.7754977 11.262837 14.727644 9.0393305 11.951288 10.128627 7.11856 -12.32102 0.7753156 -0.7694242 -0.0530378 -6.5071096 -2.1553054 -18.929464 0.3101045 23.169352 8.100671 2.3908775 1.7980154 -2.0375876 9.251503 -9.465258 2.623565 -2.7602031 -8.742439 7.8055296 -3.913834 3.3010254 -4.743589 14.185151 5.4549713 4.267484 -10.596181 -0.81790334 2.2950351 16.159767 4.8326163 -0.44432634 3.1673267 4.394596 22.117477 -14.17316 5.1902657 8.5456505 12.44204 -3.2609649 -1.170081 -2.1218314 2.4915078 0.3930021 8.068666 10.188584 9.288718 5.4628124 -9.7097645 -2.0771163 -16.838089 9.600547 1.6731808 1.5029293 6.989194 15.650082 -8.05777 5.9477663 -17.607996 -6.028419 0.27760667 2.3264396 -9.521847 10.673949 12.006978 16.030035 23.398458 3.780771 -3.212614 -0.7502132 12.168402 -31.158274 15.617635 23.026901 -1.9055665 16.426853 19.857395 -13.059656 -8.139862 7.92485 15.300304 -5.467947 6.80492 3.9112673 23.460392 4.7215266 -10.353527 1.052397 2.3858762 7.9580774 19.169691 -28.690285 -8.068797 19.740686 -15.251117 1.1544569 2.7024548 -0.75556314 -15.475218 4.5202646 -7.4329286 5.519318 6.8821993 18.377129 28.315905 -4.4691224 -20.53894 6.5725374 -7.1350923 -12.160149 15.497606 1.9316977 9.39586 18.10147 -9.025943 13.441575 6.080974 15.013843 -2.5643435 4.64561 -3.273522 1.3749697 24.3894 8.305573 -19.142292 -17.552725 1.5456741 3.4398456 -8.861891 2.2675471 13.260405 6.495483 -4.9140167 0.2513368 9.202679 14.437648 3.5661154 23.065498 -1.3140316 -1.6462461 2.0242565 5.109599 7.7023306 11.343141 9.91406 4.712735 -7.6767945 0.5494065 5.787837 4.2896276 5.5431714 -11.506276 1.6003034 -3.3142018 2.0533607 0.20748669 -8.880354 1.0963854 11.64936 -17.518377 2.8571675 -3.4751601 -5.7335286 -8.417259 15.795209 -6.9960923 -7.071595 15.37296 -11.436274 9.3184805 -32.65413 7.4485197 -12.24224 -0.21888188 -10.992502 11.270282 6.515282 4.163281 -6.775014 -11.1379 4.0184307 1.9471 21.840607 -2.1155007 -12.654765 -4.3574176 -3.035058 -3.697061 5.540732 -4.683848 3.3065987 7.198744 0.75781095 -1.8243622 -7.4099298 18.964977 13.800087 0.092324704 -2.9856262 1.6644868 6.4626303 -8.306408 14.649518 -10.683409 -13.866205 -8.43253 6.0400524 -10.410027 -2.8186188 -8.1875725 9.163397 1.1678761 5.364594 -9.482609 15.0529785 -6.1085415 -9.597751 -5.72141 1.5539134 4.982656 0.37521696 24.041922 -5.5357447 -4.4314756 14.677034 -7.890246 -11.245147 4.5545654 -6.7553873 -0.7105306 15.454189 11.902277 3.6895807 -7.7792544 12.387079 11.841151 13.028052 4.1617155 11.9689 -1.7055088 8.766837 -9.579255 7.753098 -0.20294128 4.6190042 7.385344	1-palmitoyl-2-arachidonoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. It derives from an arachidonic acid and a hexadecanoic acid.
8172	0.061483286 2.4642963 1.8994365 -3.1032524 1.2093174 0.9656937 -0.7520499 0.5787284 -1.2549514 2.0650342 1.514552 -2.2733138 -2.4104314 1.0447932 -0.31783667 -1.9191551 0.1730909 0.61375415 -3.8284652 1.3466532 -2.7555587 -1.9312232 -2.003192 -4.771181 -2.2526326 1.8396262 0.30372536 5.2633834 -2.4204257 -1.751293 0.15415177 -0.6473739 -0.75467074 2.4443822 4.1367316 1.0098054 -1.0860327 6.991923 -2.7830136 -0.27607772 -2.3583791 -2.394894 -0.038707122 -0.9054086 -3.2340848 0.7202569 1.1411284 0.52830553 0.56729794 4.3459306 1.6508837 -0.8081658 1.4817612 -0.8911109 0.19281796 -1.8967285 0.39203197 -0.35576934 -0.3071347 -2.5675497 -1.4464635 -2.0947633 1.8238676 3.209227 1.5339547 -0.3008917 0.7536177 -3.179338 0.80804574 0.42841288 0.5770009 1.0531857 -0.7107201 2.136865 -1.8387439 0.86142987 -1.3758211 4.9090247 -0.11287759 -0.47456306 -2.383342 -1.4809133 -0.4563333 -1.441183 0.13815859 -0.08607793 0.77483344 2.5321326 7.8805103 -0.9106999 -1.1776111 0.5107373 1.3933244 -0.7735193 -0.90981495 -1.2504393 0.5875928 -1.3745539 1.9578722 2.7062192 2.1323535 1.8404707 -2.0521998 -1.9908606 -2.2967079 1.1910676 1.9305773 0.017924458 1.0111631 5.170373 -4.668713 0.7399504 -3.9114559 -0.025765777 2.601644 -1.1262358 -1.1996304 0.52117074 -0.42587894 5.0358477 4.014041 1.181535 -4.699333 -0.027365208 0.6609757 -7.0211124 6.060945 2.8597171 -1.3780985 3.2285335 4.733831 -3.824615 -2.4993565 4.4397516 3.538628 2.498288 0.19241937 0.67265546 6.7448664 2.077516 -4.335168 1.9298396 0.27262366 1.4592184 4.7041874 -5.3294296 -2.4519067 6.0983033 -4.221038 2.3076537 3.0426836 1.5034893 -0.35503316 0.32708263 -2.60065 3.3529122 3.9290526 4.790005 6.369392 -0.8990076 -4.7746654 -1.3720788 -3.8180945 -2.174018 3.9969704 -0.416253 3.8027334 2.0641615 -2.8528173 3.9497852 4.2393255 3.2285628 1.2024355 -2.468434 -1.2802035 -1.6577764 5.9555373 3.0288622 -3.670879 -4.7123146 -1.0930209 -0.45796615 -2.7445846 -0.45437324 1.07972 1.5688083 1.3692425 1.1875436 0.6822942 0.66473126 1.7155167 4.419117 -0.8449739 2.221885 -0.42444623 0.7400472 -0.33531943 1.7521468 0.83856285 1.3647397 -3.7651877 -0.5897966 1.7559301 4.1073284 2.0752733 -1.4809585 -1.9341396 -0.07074408 -1.9129317 2.050865 -2.2322614 -2.091487 -0.4821406 -4.436736 -1.0234066 0.7336715 -2.51196 1.809701 2.4040334 -0.1526866 0.01762367 1.9361215 -2.0432043 2.3962443 -5.7281256 -1.2478698 -1.2807152 1.0821172 0.3913936 -0.33756912 0.247911 0.7552161 -1.2973024 -1.2905018 -0.6398013 0.4346602 4.4053693 1.0213472 -2.4886193 0.601115 2.6970232 -0.26313463 0.8748886 -2.1286902 3.4500227 0.4200985 1.567981 -0.7495908 -1.1098628 1.9804128 2.0259027 0.21976778 2.8994656 -0.20291734 0.59756196 -1.6388702 1.5859057 -5.1176844 -1.5315485 -1.3210748 0.30907857 -2.5908124 0.06938322 -1.8821055 5.4260464 -0.46839133 1.3928123 -0.19767843 0.68674076 -1.9663308 -1.5376481 -0.19180587 2.4028378 -0.8765371 5.386978 5.65167 -0.9703002 -4.9488373 1.2173438 0.4282313 -0.72857034 -1.7356753 -1.8556296 -2.8974397 5.088479 -1.3133229 0.45396578 -1.2010552 3.173914 2.259308 -0.44243163 1.3173475 3.597632 -0.6342554 4.2754726 -3.9062488 -0.4240789 0.9829457 1.6109637 2.7542846	Triethylene glycol is a poly(ethylene glycol) that is octane-1,8-diol in which the carbon atoms at positions 3 and 6 have been replaced by oxygen atoms. It has a role as a plasticiser. It is a poly(ethylene glycol), a diol and a primary alcohol.
49792045	4.1948566 19.270987 7.372111 -16.194653 5.681723 -31.992237 -2.6180182 13.158068 -0.6569517 9.604104 11.466409 -25.468832 -7.8666353 1.8371058 -0.20318192 -8.878487 -0.5143075 3.6696594 -42.66383 10.21513 -21.266169 -23.062328 -9.411991 -32.86383 -15.888543 21.143028 4.5856733 21.591024 -10.9156275 -16.537928 4.707353 -10.909187 0.5264276 21.374676 30.727554 12.882558 -14.706551 37.76317 -5.906307 16.27813 -17.340595 -17.537277 -5.633043 -5.044957 -25.688868 0.5273285 -6.2411604 13.825355 -3.04101 32.87157 23.375427 6.573413 20.370317 12.399716 26.24446 -15.289726 2.2610312 7.0921187 -3.4306223 -9.428123 -0.18421248 -31.99565 8.246878 33.19135 7.2884445 1.1823095 2.2504349 0.6649204 2.9987345 -10.237145 -0.20317273 1.3791124 -19.203466 18.130602 -4.51799 -2.6817477 -16.77061 21.527945 2.0903878 5.9978585 -23.008968 -12.452016 -2.3708813 16.944153 8.4403925 -4.670033 19.731775 10.3917885 33.754765 -14.272128 4.7096615 9.665249 10.798008 -1.2893353 1.940875 -3.507608 11.45773 2.2420897 11.237622 15.069388 21.932495 12.732575 -23.58827 -4.0867577 -8.103844 11.207563 1.7436554 10.1549015 9.518623 23.11697 -18.598085 14.70516 -12.920856 -4.1948247 17.864082 -12.143613 -7.846643 13.192334 23.75631 27.506481 33.288074 12.566458 -31.681057 -3.683688 12.464157 -45.597275 29.149103 32.31602 -9.64577 20.027107 25.480711 -8.515246 -19.293291 22.500904 35.90294 -3.631216 15.249932 1.4377643 42.16995 7.8459353 -21.515123 1.8587427 5.359825 14.488974 44.38418 -37.786915 -17.058134 36.82936 -28.726143 5.5323343 17.862461 3.4006152 -24.571978 10.236658 -11.526901 14.128932 31.150372 31.698072 46.84943 -5.6933846 -34.648342 6.015612 -21.77672 -16.445658 21.182356 0.9406736 40.535606 22.80442 -18.183212 14.607502 15.282341 32.010178 4.485565 -2.4897497 -8.556318 -0.94886756 41.67001 23.491198 -29.886345 -31.510767 -7.656672 4.0234056 -19.663366 4.2675924 17.932484 6.0496955 2.2159154 -7.352122 16.210327 18.805592 11.5368185 32.875412 -4.2062373 1.7167883 -0.53746116 11.33982 2.7104363 15.789678 9.832137 3.0176377 -13.610514 -3.0065358 14.02602 18.125978 11.171384 -16.22097 -1.3770342 2.5741134 3.1557474 10.372293 -2.902491 -4.3569403 3.5197053 -19.409332 -6.082965 7.046506 -19.088047 -0.034068286 24.91935 -15.18869 -10.821184 7.7823 -9.097707 18.019035 -41.093506 -6.6290803 -20.138985 2.8623435 -10.609823 21.152224 0.33594835 7.4091654 -11.171925 -5.50922 0.0007944703 -1.0612118 33.943443 0.8125656 -19.949585 -1.9730151 -5.1620765 -8.987268 6.8626356 -7.3266487 19.698654 10.150421 3.7578342 -13.553629 -9.967373 13.777713 15.770187 1.1400936 -7.244276 13.572907 8.57217 2.2256746 11.029401 -30.39754 -19.869194 -2.0053039 -2.606143 -16.412987 0.9230857 -9.95663 15.0469 -3.280944 9.410586 -10.2421255 25.35451 -9.87184 -9.073269 -7.126248 0.5682672 1.805295 18.636972 37.025543 -11.616464 -18.484879 21.413572 -3.0550878 -6.925187 -7.8008733 -6.6131835 -4.285216 29.947292 -0.197247 -2.3825428 -5.070135 23.318443 14.319695 19.971924 -1.2255507 29.42259 -4.8846903 9.143585 -29.503523 7.7585235 -3.682406 18.357782 14.621885	Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0) is a mannosylated ceramide phosphoinositol compound having a hexacosanyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long chain base, and hydroxylation at C-2 of the very long chain fatty acid. It derives from an Ins-1-P-Cer(t18:0/2-OH-26:0).
46878600	-0.35216996 5.6828194 1.5756973 -1.1727554 -2.5574355 -15.594134 0.32042348 0.9208087 8.629242 3.9529865 -0.9217563 -3.0274076 -5.86489 4.5864315 2.861294 -2.8070467 2.6340084 -5.267792 -13.963513 8.292869 -6.2315993 -11.914545 -7.6861444 -4.8879747 -5.635654 2.5119553 2.7579546 4.0900702 1.0127931 -4.3501515 -0.21500574 -3.3100977 2.4799447 6.505487 11.297479 0.9059454 -1.4373378 6.3719125 1.3919061 3.7642417 -8.663192 3.18512 0.6275902 0.49046937 -0.2600061 -0.31516665 0.058064327 1.2545277 -3.57672 12.113592 8.614515 -2.0461504 8.153541 2.2373772 10.923879 1.6269078 -3.057639 4.203935 -3.2169375 0.6075113 4.219615 -5.620387 -2.0394006 3.4379573 -4.944358 1.2632025 3.7760746 5.1161776 -0.9574449 -4.9923935 2.3454955 3.278895 -7.069777 0.3036595 -1.8095028 -6.26071 -11.926036 6.7987027 1.2928069 3.8604183 -5.539813 -7.249823 -2.2213266 1.5547838 4.0568604 -2.8559473 3.6658401 3.3360434 4.291918 -1.3332573 -0.8568078 0.036663655 -2.417382 3.3270004 -2.689249 -2.7788813 6.030103 1.7354394 -1.9602329 -3.695509 6.2518554 -3.9038796 -9.93151 -0.6407646 6.4832177 1.6218075 -1.2603216 -1.3396479 -0.022546276 0.550239 -4.702245 3.8375664 2.1726427 -1.0365664 10.773419 -6.150553 -0.7831917 2.4809437 8.626561 5.51631 8.460883 -1.0203614 -7.7565007 -5.5230703 4.426091 -12.547696 11.66719 6.3523707 -8.366088 4.543857 2.215982 3.7121007 -8.861897 9.827604 15.852483 4.9869633 4.4800196 -2.8604314 10.990033 9.459723 -4.1677837 -1.1465884 1.844004 3.457283 15.10802 -5.8012223 -3.790223 8.654481 -6.2223935 0.93765295 6.0071745 1.4430702 -7.1062746 0.39094162 1.3143947 2.85771 13.690779 3.6666298 10.046407 -3.1493533 -13.280123 2.0538044 -4.1550784 -0.38487566 3.9153976 -4.8023205 19.130768 4.6237907 -9.805401 -0.90778434 5.0972643 6.561814 6.4357033 0.23110744 -0.8481072 0.6810869 6.7953954 8.88602 0.2413835 -0.19091764 -3.792857 1.9057051 -9.019492 -1.1176547 -0.104806274 -4.884907 -0.8602009 -3.65762 2.562164 0.59515303 5.954667 4.342448 1.9151032 6.053845 -2.0750785 3.8829746 3.3087065 0.8328682 0.72747266 0.4369463 -1.4116683 -2.795607 3.5557275 11.005724 2.3978524 -0.062483538 1.2807031 0.4880783 2.4136324 7.10983 0.64644146 -1.0241474 -4.7718573 -2.0589166 -1.4225835 4.414952 -3.5459042 -1.8016506 2.8952057 -4.8700886 -1.1851008 -3.24557 -2.8091342 7.140205 -4.005914 -8.18343 -4.515221 1.8031584 1.8168222 1.1413729 1.5954286 4.4741535 2.464832 0.7951257 -0.559921 0.19590428 7.522031 -1.5953784 -6.855165 -3.7176907 -2.6501994 -3.1647668 -3.8216884 -0.004233107 6.1080456 -0.63200927 2.1653376 -1.657423 -2.9060175 -4.020649 4.117925 3.5311062 -5.6582613 5.3580155 3.8721032 6.2330537 2.283463 -11.008394 -1.9351245 3.090208 -4.6423535 -3.3754346 1.4975011 -0.8999801 -2.0991812 -2.1452398 3.4085004 2.9736695 6.5077486 0.11837989 1.3196237 1.3726717 2.4609365 4.593091 9.466589 7.04348 2.0950928 -3.298316 2.696626 3.874999 -1.5415052 -2.2740903 1.215958 0.22131865 7.5763216 -6.9567122 -4.034874 -3.067442 7.058682 2.8307278 4.795558 -3.8808706 12.047472 -1.3277154 1.0339705 -11.521102 -0.26568347 -4.935966 6.2888036 3.681552	4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonate(2-) is the dianion obtained by removal of a proton from both carboxyic acid groups of 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid. It is a dicarboxylic acid dianion and a carbohydrate acid anion. It is a conjugate base of a 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid.
7509	-0.9769062 2.0156877 -0.23688617 -0.84341985 0.4350045 -3.1800115 -2.0965269 1.2203785 -3.084726 1.7010596 1.679276 -1.4793255 0.76355356 1.3479769 1.5394797 -1.3218193 0.28241268 0.3805542 -2.2578003 1.983589 -2.7971559 0.4636883 -0.9547583 -2.9586535 -0.1015224 0.08283064 -0.6566771 2.359349 -0.33342808 -1.7846999 -1.7140749 -0.80034083 0.678054 0.6064008 -0.1371041 1.4548739 1.4490767 0.96356183 0.008764677 0.62378764 -1.544886 0.47729188 1.5573816 -0.970554 -2.2678843 -1.3819776 2.6779308 -0.74497825 -1.129257 0.69701326 2.4882069 0.49147666 0.59787506 1.0400002 -1.2090443 -1.0547578 -1.1361364 -2.192855 -2.1423352 0.30460402 -0.39547506 0.28446466 0.44648272 1.2565153 -0.4666177 1.868746 -1.6440612 -0.6593028 -0.46659154 0.6932145 -0.8474411 2.0935223 -1.5960164 0.29792708 -0.5915431 -0.42851844 -0.8281783 1.8064054 0.39410785 2.0228074 1.3228123 -0.6393413 0.5827936 0.577818 -1.195887 -0.78140056 1.683484 -1.3913195 2.1639705 0.1282647 -0.07463707 -2.184811 -0.5382054 0.3886736 0.2315837 0.14269823 -0.8721156 -0.46053728 -2.79885 -0.05045992 -0.79558134 0.13559315 -1.0768734 -0.9479281 1.1111808 0.18632247 1.3217626 -1.1668057 0.75508 0.8962213 0.34453177 -2.0341978 -2.6450143 -1.0763942 1.4487157 -1.6735046 2.4646168 0.43580505 0.053885102 1.7421556 0.007556826 -0.12463614 -2.309856 0.11977124 2.4893775 -2.8757849 0.7897073 2.3206084 1.5218315 -0.23587132 2.9436026 -0.17697507 -2.8790028 1.0282171 1.6836972 0.7500699 -1.2966764 -2.7147603 0.552254 0.76030827 -1.3718808 0.74705577 1.1181765 2.1114407 4.8411884 -2.5450892 -0.61129194 0.95661604 -2.5727708 1.5005487 3.9224749 -2.5595791 -4.324749 0.9421687 -1.0548056 0.003717781 1.0234116 -0.09454453 0.7092824 -2.9332044 -0.26203263 -0.914144 -1.6652228 -0.7829307 1.9060065 -1.0969323 4.2503257 1.1942784 -0.81687623 -1.2296768 -0.44446164 -1.3082998 2.3785157 0.012068942 1.750748 -2.043553 2.626573 -0.2986709 -3.3383431 -1.0785354 3.9965713 -0.2643447 -1.1845362 -0.083256885 2.3114917 0.828331 -2.795209 1.0299375 -1.0952374 0.1534748 3.6353097 -0.6241611 -0.94263506 -1.7576352 -2.399159 -0.4741335 1.9475814 0.8949311 0.16797164 0.027280644 -0.117063604 -3.944756 1.6417004 1.5254872 0.20798664 -0.5994827 0.45908976 -0.95110774 1.7971153 1.5935181 -0.31158072 2.866818 0.64625376 0.50548935 2.7412689 0.5243053 -2.325402 1.2741303 0.35963464 -1.3304601 1.530161 -3.0827584 -2.043122 -1.1636293 -4.108522 0.26055145 1.513545 -0.33022872 -0.55298775 -0.596573 0.38500333 3.1867228 0.34271544 -0.27956086 -0.56051815 -0.20036194 -1.209045 0.056825772 0.5011502 -0.037557125 0.39483392 -2.3142307 -1.1900282 0.032186653 -0.70098275 -1.2984846 0.7211133 -0.93595874 -2.9274821 1.36516 0.9019962 3.0811243 2.10844 -0.03888546 -1.486021 0.47457817 1.2026454 -2.5998473 0.02618543 -2.2208197 -1.1836532 -0.85638785 -2.521299 0.49285638 -1.917183 -1.1778481 -0.14814585 0.6237364 0.8907249 1.6443589 -0.09481816 -0.38443917 1.3057127 2.5231757 3.9106934 -1.6079974 1.2448918 2.2666323 -0.46172547 -0.63091785 -1.8989173 -3.2783818 -3.03096 2.3469367 2.16173 -1.1585577 2.0855508 -0.17372715 1.7384282 -0.41905096 1.9069825 -0.0828838 2.179166 -1.1401451 0.44384116 -1.9899094 0.018226683 0.34082678 0.7413173 2.0963757	Benzyl thiol is a thiol that is toluene in which one of the methyl hydrogens has been replaced by a sulfanyl group. It has a role as a plant metabolite. It is a thiol and a member of benzenes. It derives from a hydride of a toluene.
16069591	-0.43572253 4.378452 -2.3307796 0.5913241 -2.9242766 -1.7441397 -5.0755835 0.52489775 -1.1049308 5.5701075 5.1287346 -3.7776647 1.4335607 9.850203 3.781255 -1.3485912 9.933923 -0.8886201 -10.998328 4.6726294 -3.1183395 -4.2201953 -2.5707443 -2.373395 -4.683673 -0.9970577 -1.389802 9.007695 -1.0789477 -4.8001127 -2.2857969 -0.8059855 1.712056 5.390405 6.559428 -0.10024679 0.18623573 5.758123 -2.0505283 -2.1788332 -2.3790019 0.8255697 5.087578 -4.3816924 -1.7234601 -3.7252762 3.1965969 -3.0701704 -0.35273278 2.1073315 5.8455787 -5.4311666 6.194513 1.8308752 0.9624474 4.489232 -5.2602224 0.38466156 -4.9185886 -0.47995526 2.5121224 0.424409 -3.5169733 9.20175 -2.0331967 -0.14312714 -0.09221073 4.238466 0.723124 -2.2660978 -2.933564 4.6804776 -6.2756696 -1.0123608 1.4779477 -2.4423125 -3.902413 7.020098 6.023137 8.157906 0.5632222 -0.87123024 0.07477352 5.6826444 -2.7069366 -3.9563043 2.0167518 -4.1046805 6.2712483 -2.158828 0.8315695 -1.208683 -0.8531945 1.0404029 -1.7118374 2.9519265 -0.59152395 0.9418653 -5.594566 -2.472749 2.4232886 -6.8176613 -6.5791955 0.0728538 5.7825317 4.029719 0.4176846 -6.4026017 -1.5921171 4.901525 -4.0344515 -0.006195441 -0.24020548 -3.8322115 6.307928 -5.148919 1.7628928 -2.3098075 3.5515504 6.5561304 2.161742 -0.24957213 -5.0233793 -1.8190758 8.079259 -9.4685955 6.567672 0.66662997 -0.9027363 4.904619 3.334729 -3.6077933 -8.075907 1.7373071 7.9884048 2.7077625 1.0364751 -2.6113758 3.807588 7.3587112 -4.7413316 -0.18398765 2.1902835 3.9562573 7.2714405 -3.5207577 -4.493262 3.7590227 -7.9501824 1.2160269 1.2751981 -2.815162 -12.800763 1.9750277 2.2986329 -1.8898515 3.7840405 2.495634 2.723441 -6.507926 -1.5670224 3.4602106 -2.4433734 -2.7263112 -3.060058 -1.339983 9.436319 4.944115 -4.8833046 -3.5357904 -3.226335 2.3045156 2.3199172 -2.2732387 2.149692 -4.467767 1.7148738 0.96418077 -0.66280174 1.6765047 2.6828685 1.9253292 -4.320139 -3.5749552 6.115686 -2.972558 -12.274895 1.6767154 2.9346657 0.12004909 10.386978 3.8014266 -1.0943458 -3.5589304 -0.76831 1.215884 7.9427547 -2.7151287 1.7613478 1.9374886 3.9383001 -5.5081677 5.3442197 4.3803997 1.5415921 1.0875483 2.3844693 -2.8621495 5.9020433 3.6924405 -2.1789384 8.502414 -0.6572949 -5.01302 6.586768 1.3397722 0.4766581 0.9824265 -0.3154994 0.21799779 3.5873291 -8.671369 -2.5793204 -1.9437624 -6.8844104 -3.3146849 0.23590471 -4.854439 3.3418863 1.6578705 2.0147464 5.396173 5.1697235 -2.4626172 -0.25806168 1.1849478 1.8061066 -0.4117754 -2.110196 -5.041438 0.83083 -4.6922946 -3.0541244 0.10937414 -5.032932 -3.0642378 1.3924407 2.3967395 -3.7228866 -0.7620319 1.6731862 4.463032 0.55537784 1.5574222 -0.21200305 3.9666207 5.9439554 -7.2881813 1.3451728 -2.6303985 -3.377507 0.11624008 -7.6458044 -1.4641664 -8.904058 -2.6429198 0.634709 0.23393935 3.918992 0.7753421 0.34392095 -3.3273149 -0.5214505 10.368036 7.6280446 -5.0272408 3.3718774 8.305368 -0.6454187 -6.4539323 -11.437923 -7.4796715 -5.9445434 4.720467 0.90581805 -5.011039 -4.8630404 0.12817846 7.70048 1.8913432 2.9714122 0.03976074 10.962463 0.48479056 0.42585495 -3.879339 2.692838 1.1685362 3.0038118 3.8895655	12-epi-fischerindole G is an organic heterotetracyclic compound that is 5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole which is substituted at positions 6, 6, and 9 by methyl groups, and at positions 8, 9, and 10 by chlorine, vinyl, and isocyano groups respectively (the 6aS,8R,9S,10R,10aS stereoisomer). It is an indole alkaloid produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound, an olefinic compound, an organochlorine compound and a fischerindole alkaloid.
53481000	3.183863 14.542436 7.7611856 -13.739074 4.6669497 -24.80934 -4.4646544 9.025202 -0.8843165 8.652056 9.973391 -17.843456 -5.819465 0.86407435 1.8617933 -9.132149 1.5504856 3.3585553 -36.390846 7.957996 -14.4750185 -18.266994 -8.208249 -26.631641 -12.819093 16.244045 3.5453153 18.22644 -8.9328785 -13.650935 4.4757323 -10.054396 0.6284313 17.247787 26.584347 10.469569 -12.704561 31.371664 -2.8427646 12.415175 -13.193734 -14.864469 -2.8701763 -1.9255412 -19.065125 0.13148731 -5.57683 11.626133 -2.2061577 28.651102 17.630075 5.287056 18.273415 9.460482 20.354986 -11.981582 0.11834711 6.286731 -1.2170165 -7.847049 -0.51978403 -25.31732 3.3806193 25.775066 6.7502027 0.038803183 1.8753448 0.4962827 3.9375057 -11.185833 0.040685117 0.40843388 -14.492054 13.829741 -3.5248473 -3.4329 -14.865395 19.387974 0.32339388 4.6045866 -18.86658 -8.613622 -2.0170841 15.24073 7.7795787 -2.2950928 13.298432 7.1308393 27.100712 -13.759647 4.6052322 10.045209 9.286754 -1.2806109 1.1056544 -5.6946006 8.265249 3.4113865 8.600096 11.339598 17.0537 8.14456 -19.189468 -1.4074674 -6.297148 12.713996 2.2297845 6.0406 7.8814726 18.53948 -14.505465 14.146076 -10.086609 -5.8240666 14.523569 -9.701703 -8.818013 11.432453 19.371399 23.268602 28.821186 9.748635 -21.502417 -3.049272 12.640766 -41.94371 24.538378 25.404165 -8.683372 17.218699 19.48668 -9.015636 -14.976604 19.298712 29.256374 -1.9028956 12.423605 1.4809119 34.13738 8.892238 -18.273533 2.5698004 6.013346 12.026652 37.076797 -31.713367 -15.717883 31.47758 -25.08222 3.9366639 13.69524 2.3868418 -18.599607 8.704864 -10.562512 11.480511 23.556318 26.253387 40.914463 -5.0892763 -31.123539 5.573695 -15.844278 -14.030988 19.278488 1.2757303 33.149513 21.133396 -15.02347 12.735361 12.508957 25.277386 3.141176 -2.093272 -7.455133 0.04817839 34.16357 18.638834 -24.619024 -25.06029 -7.166768 5.1267915 -16.901867 3.1877615 14.385437 5.480291 0.022448294 -7.049141 12.21456 15.236423 9.622745 26.419943 -4.0705967 3.4774015 0.15985101 9.316389 2.6197124 12.938956 11.589384 3.9913242 -9.176866 -2.3993835 10.391846 16.074825 7.967376 -14.885739 -1.9453177 0.45481652 0.23422463 6.8735156 -5.194294 -3.6591763 3.172185 -19.932968 -4.2448535 5.8212557 -13.511027 -2.9262428 18.704428 -12.656281 -8.0755625 9.175487 -8.125954 15.431958 -34.099052 -3.7663229 -17.677132 1.8752891 -7.565153 17.50872 0.07371734 4.6465306 -6.823494 -6.322961 -0.1283719 0.23916572 28.498959 0.6998285 -19.538572 -3.503564 -4.8658032 -8.546656 5.8928246 -6.7031503 14.393048 9.809358 4.2685084 -11.352226 -8.973961 13.268451 13.040742 1.3066386 -6.8121247 9.229398 9.359637 0.34649113 11.332937 -24.272243 -18.564547 -4.7480497 -2.3792603 -14.904894 0.5975697 -8.385607 11.816677 -4.2721953 8.813011 -7.298682 21.59564 -7.5228667 -8.780916 -6.2672586 1.4797927 4.2650814 14.003155 32.487846 -7.8349557 -11.658348 19.315987 -2.2025564 -7.674683 -3.7364383 -3.756738 -2.8361728 24.872555 1.3609606 -3.0668557 -4.6640787 21.779543 13.821533 17.573956 0.46159387 25.18507 -1.9638293 10.179416 -22.89569 7.5456476 -3.431029 14.03122 11.104838	Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-eicosanoylsphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is eicosanoyl. It has a role as a mouse metabolite. It derives from an icosanoic acid.
5471610	-2.0383337 4.7127805 -6.6527085 -6.011556 -10.572584 -5.37387 -4.865961 2.7968967 -0.996518 9.176428 9.828577 -7.5906796 2.8518617 9.500392 5.937922 -5.763604 9.154014 -2.096291 -16.775417 -2.8354661 1.8242719 -10.229118 -5.0530763 -5.97465 -3.5427246 -5.04362 1.0124166 17.224554 -2.5442066 -10.600646 -2.6941926 -3.200656 1.5836405 3.8291273 9.107065 6.0582995 -0.28936625 4.900231 0.41472793 -2.32355 2.27964 4.191697 5.6841774 -11.877134 -6.8779516 -1.0673572 3.0105932 -0.58792746 -1.2081436 5.804734 11.9659 -6.589699 6.779657 9.703916 1.2050402 2.4971693 -6.5883756 -5.1006794 -4.652852 -5.7068467 6.444565 -2.5494611 -1.8859457 11.916212 -9.22091 3.7772505 5.9636726 1.4664071 2.49964 2.165545 1.7249799 4.2146006 -12.3171015 0.36701095 -0.27698615 -1.866658 -7.4046593 9.069676 6.6755 3.750885 -2.9165695 -2.8334036 -1.2562299 8.155578 0.9933609 -3.3454506 1.8331176 -8.213469 8.723165 -3.3412125 -0.41941687 -2.8381717 4.6627545 1.1019566 -1.2450161 3.2806678 5.077899 0.7512824 -5.2011147 -5.2809525 1.1344271 -8.285112 -9.905217 -2.8083506 2.8799136 5.047107 -0.99041027 -6.7522187 0.3975746 5.9632025 -4.326395 -0.5029757 -9.355972 -6.5842266 4.215679 -5.1784124 1.7821743 3.233148 4.5949144 14.255979 2.954296 0.28177497 4.013704 2.0592468 7.5339665 -14.889839 10.679491 8.086674 -1.466776 8.129273 7.766238 -0.21518123 -15.155472 5.880515 13.807626 3.054494 -0.4700527 2.4476547 15.77046 14.179504 -7.0306654 -1.9969517 -4.476523 7.716037 10.887527 -18.200552 -6.7193604 3.5372078 -11.469936 -0.37843728 -0.62353224 -4.34134 -21.821234 7.42331 5.210044 -3.2535808 6.578414 8.052629 9.766917 -11.005532 -9.13885 3.3300858 -3.6092126 -7.187466 0.016864836 -2.6605344 11.436953 10.451074 -12.734842 -3.8428645 2.9432323 10.16794 3.735359 2.4496293 -4.392411 -6.527672 9.994462 9.498271 -5.3869615 -1.056681 1.6761703 0.03853132 -12.919877 -2.4886627 5.8562794 1.1400789 -14.109844 6.8030796 -0.1881699 -0.49113458 7.2383184 7.800131 3.7404778 -4.7548647 1.8514936 -0.16459936 13.788383 -0.3713653 1.8612428 5.128079 0.5451951 -5.379017 2.5929847 9.713768 0.40213054 1.11923 7.808916 -9.039274 6.580982 2.4228783 -3.0920615 8.25998 1.2248402 -8.240633 9.426952 0.50558704 1.3870689 1.9580934 3.3034215 1.2193298 3.288513 -1.1364075 -8.222169 1.3636147 -11.598419 2.7791886 1.6274455 0.8656697 0.8286213 1.346421 4.178791 8.212385 0.5821518 -6.8593054 0.2788393 0.40832657 -1.60306 -4.6960297 -6.1770787 -11.62919 -1.6844362 0.19337863 -5.6506042 -0.18872902 -6.7432823 -2.3771784 2.3998277 2.7327726 -8.203677 1.3158553 4.81107 4.064143 0.66570556 0.99864984 -0.78414285 -0.19079444 5.3848057 -3.8170872 1.1264644 -6.1446853 -5.4660406 -9.640419 -10.518844 1.9082528 -6.872486 3.2359385 2.9760592 5.291933 3.6502233 -1.3263578 -0.15213014 -5.3767877 1.0026996 14.784733 5.440432 -0.5805177 0.72617906 10.497682 1.4840479 -3.8324263 -18.315536 2.629442 -7.320621 4.267207 4.2486916 -5.186912 -3.1197057 3.0320058 13.056051 7.0042615 8.401766 1.3398104 12.851825 1.8272562 -2.0958567 -11.53483 4.813172 1.463376 3.2993455 7.675827	7-epiclusianone is an enone that is a tetraprenyl benzophenone derivative isolated from Rheedia gardneriana and Garcinia brasiliensis. It exhibits anti-allergic, antibacterial, trypanocidal and vasodilating activities. It has a role as a metabolite, an anti-allergic agent, an antibacterial agent, a trypanocidal drug, a vasodilator agent and an anti-inflammatory agent. It is an enol, an enone, a bridged compound and an aromatic ketone.
71581075	2.9636087 8.778184 -0.42260703 -6.606371 -2.8338525 -10.355886 -3.8810058 4.3509607 -8.207762 5.1989756 8.693936 -9.154936 4.3345456 1.8205413 0.7569091 -6.054164 3.3222804 2.076555 -14.700239 7.0594344 -4.778802 -7.103846 -4.1146836 -9.735304 -5.19548 4.363469 5.770692 8.897862 -5.8346305 -9.082604 -2.58554 -3.4734457 -0.60714746 8.33876 10.236388 8.344499 -1.6212907 6.1839094 1.9592172 7.093995 -1.5608945 -2.7635589 0.32800636 1.0060419 -9.429634 4.5112453 -0.3267622 1.4906415 -5.1004786 2.435244 7.5910535 4.9221187 2.3316827 6.608032 1.7345802 -1.4624658 -0.47488543 1.2759684 1.9790114 -5.659131 -0.33390546 -8.323907 2.3780005 10.202317 -3.367559 3.1184158 4.262708 1.9767437 1.8496314 -4.638988 7.6258607 4.1571317 -6.6646376 -0.46138582 -4.0352583 0.17512555 -6.5931325 4.4169354 0.99201584 6.23196 -6.063008 -1.6936026 0.5830055 9.514733 3.0242162 -4.116866 -4.09159 1.9942936 7.420906 -2.1737857 0.98933065 1.7659079 4.16839 2.9343414 -1.6437421 2.516151 -1.3111082 -2.0032394 -4.6848025 1.6590681 5.2442207 1.2836161 -5.6102276 -4.5946255 -3.8626328 1.7685242 -4.4095483 3.444592 0.7924795 4.42214 -3.3170607 -3.0643396 -10.197632 -4.3314853 -2.2530072 -1.3590603 -3.7062995 6.9473634 4.3305035 9.574297 6.538333 0.2258409 -0.9581331 0.4472691 4.923224 -10.505322 10.047517 9.965298 -4.5046306 2.7089703 8.587479 -0.81020534 -4.954063 3.688167 7.902156 -5.128694 -1.0655559 0.6368175 15.141108 1.9715513 -1.1891805 0.8973953 4.4421334 7.359729 11.341085 -13.945287 -5.60132 7.72546 -4.953879 -0.32554442 -0.2578529 -2.4896326 -9.377982 3.5728178 2.0482702 -0.75685513 2.510013 8.363078 10.640517 -2.3707407 -10.794664 5.954865 -0.01248014 -5.436368 4.5820255 -4.0255427 9.745545 8.466769 -2.787279 2.86313 -3.039133 7.897864 1.4218199 1.4361236 -2.803653 1.9354259 15.592736 5.1510954 -6.185725 -7.4486136 5.115199 -2.1577644 -9.999076 0.5876608 6.7852635 5.5073338 -6.834736 -2.328817 3.6556878 5.3233304 8.048869 10.0795 3.102194 -6.6639705 1.0497849 5.7288365 6.9117937 2.7617857 5.917769 -1.6666011 -2.1658103 1.3838625 1.4641988 1.3925843 1.1478338 -3.8602111 3.0273263 -4.173786 6.4828167 -1.0622871 2.0731251 4.015764 4.69925 -3.7058015 7.04436 -1.4256914 -3.9443011 -4.669386 7.7165074 -1.5439143 -2.3853974 8.231933 -5.342187 5.171912 -13.984038 3.3335376 -6.771729 2.1784172 -5.7899113 6.6177783 3.0173736 4.7368135 -2.5872228 -4.095877 3.1126368 -1.9848049 4.4274483 -3.3766112 -6.110151 -7.7420425 -2.046794 -1.5584987 -0.31794688 -3.8827336 1.2637551 0.83557695 -2.8819485 -2.1218128 -6.453694 4.910116 9.051025 3.396681 -1.1954343 3.194372 0.08363119 -3.8441117 10.203607 -2.9847798 -5.4945974 -3.541711 3.790057 -8.519261 -2.7336388 -2.884652 1.1270484 3.293672 11.574132 -0.697492 8.486657 -4.0067406 -4.1746454 -0.32761243 3.1567118 4.486332 4.231664 7.7597256 -1.5071634 1.5810282 1.1036205 -4.4618955 -8.378634 4.7567687 -1.1243674 2.2581134 7.798603 2.7197669 0.07433651 1.0978316 8.196189 4.0210524 10.698034 -0.17146647 4.408672 -3.4913428 -0.577171 -4.435215 0.17070642 2.47219 7.152496 3.3706748	14-carboxy-15,16,17,18,19,20-hexanor-leukotriene E3 is an icosanoid that is leukotriene E3 in which the terminal octyl group is replaced by a carboxymethyl group. It is a L-cysteine thioether, an icosanoid, a secondary alcohol and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E3.
7770	1.6023631 2.3942485 0.8172943 -1.6794057 0.23075098 -0.72810936 -2.076222 1.2253214 -2.1229906 1.6019377 2.6063063 -2.3853056 0.9785656 -0.7851293 -0.88098526 -1.9162034 1.2533174 0.7704588 -3.2806282 -0.099682815 -1.4773059 -1.2949684 1.0135537 -2.682218 -0.83966094 -0.0037130686 -0.0052149557 2.525084 -2.2059648 -3.0132658 0.09848805 -2.05592 -1.0851027 2.2418623 2.1436906 1.217474 -0.52405095 3.615322 0.065972164 2.2712066 -1.0564051 -0.7391742 0.21760285 -1.9886209 -2.8293583 -0.082290694 -0.061131082 1.0684385 0.48302352 2.2762043 2.40443 0.58390963 1.3180003 1.8440409 0.6694205 -1.0094973 1.2574694 -1.5205202 -0.7275552 -0.8189946 -0.6957933 -3.105739 0.9178591 3.9885135 1.1686062 0.983008 0.4834004 -1.5549397 1.9002302 0.7531768 -0.03829138 -0.16274333 -2.8655183 0.93981844 -0.8479265 0.07765509 -1.5479348 2.437039 0.27137434 0.365618 -1.560174 -0.49633652 -0.3266194 2.2558854 0.66588527 -0.24010596 0.58798045 1.2914649 4.2798886 -1.9476299 0.8369717 1.8703651 0.760635 0.5276873 0.18654644 0.37634566 1.7830443 -0.47854388 2.6410203 0.6736169 1.1233888 0.45497572 -1.2316438 -0.28566074 -3.1395545 1.5003577 0.7358687 -1.1753324 -0.59962845 3.4464655 -1.584002 0.051536456 -2.9922333 -0.6871772 -0.11680135 0.8557658 -0.0785729 1.8401804 1.5753305 1.7190862 2.8521953 0.17459956 -0.99097806 -0.9489724 0.87973595 -4.328396 3.1907678 2.7182913 1.1338211 3.0203204 3.7664347 -1.3060893 -2.50302 2.9140165 2.7490733 1.106087 0.57077634 1.5832475 4.5912313 2.0196195 -1.8926387 0.43456855 -1.6936157 1.0525172 3.1697352 -4.761524 -1.1415958 2.647196 -2.0468295 1.6589482 0.20645398 0.82136846 -2.751779 0.7817086 -1.1899118 0.5339298 2.478902 3.1887019 4.899919 -1.4272667 -4.796422 0.31016597 -2.219785 -2.2781632 2.3373747 -0.8955793 3.0199368 2.8273647 -3.2484293 2.3133497 2.7696064 4.1930757 -0.26538107 1.4708304 -0.98641634 0.008532569 4.425226 2.978481 -2.8880897 -3.706061 0.6125232 0.403052 -2.0175104 0.87202895 2.3499517 0.83941144 -1.0052216 1.0671161 0.44068348 1.8279971 0.36559778 4.2192497 0.2664759 0.4415577 0.39808476 -0.8810533 1.6320338 2.14771 0.82319146 0.97161686 -1.8738269 -0.67133975 0.62367046 2.4009087 -0.414292 -0.4916774 0.11247174 0.7271738 -0.20160326 2.1587243 -2.103107 -0.82041216 1.7271665 -2.7021189 0.8014428 0.91623664 -1.711661 -1.6440368 2.144969 0.14288159 -0.998432 2.2617426 -2.6384587 2.2432292 -5.184735 0.9053341 -1.2740585 0.6127611 -1.6643442 0.041622162 1.260848 0.7010529 -1.130982 -2.9022992 0.75721335 1.6052226 3.8647795 -0.45348826 -1.938931 -0.50755876 0.42132664 0.7073105 1.6755397 -0.2376872 0.8656088 -0.5288458 1.5156474 0.15703113 -1.277677 1.2213731 1.9029406 0.08021772 -0.41669697 -0.6369478 0.88631004 -1.0301468 2.0590434 -1.1460185 -1.2456764 -1.71756 1.6497478 -1.6334515 -1.3807902 -2.3112144 2.722246 0.6933372 -0.49421299 -1.2668105 1.8647944 -0.7505952 -0.48336995 -1.7272078 2.0519192 1.0496501 1.1644628 2.140285 -1.153097 -1.1962798 2.025204 -0.13958186 -1.7296396 0.13305613 -0.8073654 0.07200137 2.8253343 1.3565928 1.5296563 -2.387699 1.9412467 1.2703624 3.323047 1.4233432 3.3006806 -1.0627718 1.8234303 -3.218704 0.3683333 0.07844977 0.6705787 2.015632	Propyl butyrate is a butyrate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of butyric acid. It has a role as a human metabolite, a plant metabolite and an insect attractant. It derives from a propan-1-ol.
70680372	3.5788708 8.004391 3.3815873 -16.018997 2.367162 -10.489269 -5.154875 10.298295 -11.181179 5.839966 10.730277 -16.536953 1.2268634 -5.312873 -3.0828378 -7.1767483 -3.63845 9.077724 -18.058107 -0.6629143 -11.834104 -7.5598607 -1.070533 -24.586594 -5.2791185 14.728138 2.7290626 16.141346 -10.831424 -9.709436 3.7855241 -10.238079 -2.7955344 11.324369 14.431029 11.882358 -10.202173 24.673912 -6.1420283 13.517137 -3.2860878 -18.412872 -1.5754218 -3.6284044 -19.338 -1.1051341 -5.031766 7.1649303 -1.715035 13.98233 13.160316 7.545225 11.348273 9.984822 8.922797 -13.582352 3.9914994 -0.6719034 1.3655663 -7.529313 -3.9605548 -21.111486 4.405909 23.61936 10.457053 1.3133353 0.45873278 -1.1889317 4.5904193 -5.267851 -0.98708296 -1.8295097 -9.413669 9.974168 -5.181771 0.92177147 -3.0769494 10.866613 2.6999052 4.05746 -14.190882 -2.3196402 0.9203047 14.250545 4.875385 -2.0674243 6.369773 5.2196565 24.129286 -10.81474 4.288144 11.020029 9.736943 -2.7710767 1.753458 -0.18813053 0.8241318 1.7422218 7.398851 15.21058 10.375193 8.724264 -9.417017 -1.7028822 -14.31285 8.773871 0.8319897 5.524387 6.887927 16.496094 -10.341795 8.716176 -15.881208 -3.7265897 2.6558928 -3.2616756 -4.5194697 8.847451 10.944558 19.64519 21.506567 8.715691 -12.597065 0.87242526 7.7023845 -27.74157 14.066387 21.696144 1.0288068 10.583112 22.724106 -12.803322 -7.6756105 7.7937655 12.237826 -7.073566 7.6097717 4.873021 26.195572 -2.3576858 -13.10744 2.1068017 2.6137745 10.656389 20.678644 -29.508352 -10.070002 20.091558 -16.426931 1.3602239 5.4099493 -1.9723512 -13.531297 7.373304 -9.812849 5.0117087 9.367164 19.422987 27.099575 -1.7829067 -17.569992 4.6620946 -10.191441 -15.08642 14.03993 3.2015495 11.323247 16.537796 -7.9614234 12.95869 5.3983564 17.945059 -3.34167 1.019587 -5.994489 -2.7349746 25.91118 11.746134 -25.576782 -27.09013 2.5264215 2.867705 -9.384169 3.9211664 14.138462 9.51911 -3.7622058 1.2283633 10.653783 18.991177 5.790144 23.851376 -6.2863646 -3.0470896 -0.3951228 2.7184277 2.072826 13.361982 10.862459 2.7647123 -10.690842 -1.3808279 6.6670833 6.9383 3.7961984 -15.210151 1.720129 -0.17515495 1.4692475 0.14257808 -6.3540883 -2.3025627 8.865285 -17.087545 -0.511029 -0.77683467 -12.928855 -2.8606672 15.566847 -7.260221 -6.3881545 10.883748 -8.868737 8.481178 -33.72248 4.4923773 -10.067403 1.3374869 -13.631457 16.45289 -0.13207076 3.4618995 -11.409491 -8.393192 3.211336 -1.0750253 19.472136 1.1838629 -8.944468 1.3542334 -3.0688815 -6.0853825 7.242969 -5.698404 8.199462 8.310603 2.7831566 -5.881299 -8.604498 14.894289 11.957526 -1.1594437 -1.7566974 5.6740265 2.7776065 -7.874241 12.017077 -12.59181 -13.195349 -6.7369394 3.4498806 -10.7588825 -1.8317226 -6.8883114 10.546345 0.6272826 3.2650254 -10.89012 14.980135 -6.853998 -9.655962 -8.516537 0.22350752 4.2900476 2.815126 21.208546 -6.64326 -5.90694 13.442343 -8.453189 -11.377475 0.037091233 -5.4155197 -2.4216807 18.17543 8.035702 0.9107378 0.041723758 13.394876 11.48724 16.074804 4.801447 11.883878 -2.5594594 4.9108734 -14.515689 9.131593 -0.44714648 7.8787427 8.831812	N-pentacosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d42:1). It derives from a 15-methylhexadecasphing-4-enine.
129626748	5.138487 9.642204 0.27901345 -5.2165165 -2.1205223 -8.053458 -6.7450857 3.378651 -5.194149 6.817572 6.2410502 -6.026137 -0.43301013 4.4997687 0.400615 -1.9842583 4.3688035 1.70749 -11.976818 5.669669 -5.8949676 -6.780212 -5.1336803 -8.648939 -7.2624855 6.6027956 4.4580703 12.251238 -2.7319367 -6.42171 0.045354694 -5.4858665 -2.658953 7.463413 13.546162 3.213728 -0.63303816 7.7968388 -3.9991422 2.3978531 -2.7943785 -3.9902596 2.2436707 0.6803659 -8.18296 -0.34269717 -1.0004292 1.9910867 -1.6146371 6.6908097 7.230456 0.40718648 7.1988344 2.836149 4.728847 -2.7563422 0.27147657 1.7533008 -1.4765385 -3.7549927 2.307781 -8.948526 0.669089 11.9068775 1.2745312 -1.7965347 3.259904 0.6252318 3.792654 -7.5476847 1.590614 3.987631 -6.6979027 1.5684396 -1.6021401 1.308297 -5.9211516 7.912038 2.034972 2.3149645 -6.702794 -1.5069882 3.2881658 6.790569 2.4364007 -5.0196524 2.1173956 -0.333678 10.191301 -5.811966 2.0187318 2.7976127 3.5221076 -1.6556342 -3.146907 2.221341 -2.2247903 -0.12908718 -0.15918687 -1.05557 4.9221344 -1.124399 -7.117494 -4.2509074 0.71594244 4.7229395 -4.1005707 0.5593498 0.21509546 7.6155877 -5.9492793 -1.5662137 -6.592282 -2.388407 3.5657113 -2.3771076 -4.196515 5.4742947 7.2330813 6.7050457 9.376931 2.0542269 -2.8289745 0.90195966 6.5380616 -14.77067 10.260519 10.245858 -6.7960625 6.02561 8.756835 -2.1104734 -6.6812563 4.4555573 8.828964 -3.4091873 3.1951752 1.4731941 10.432271 3.105262 -1.6094843 -0.48026806 1.7401965 7.132888 8.140491 -9.733694 -2.4878638 8.281414 -7.026548 0.91425586 -0.108721696 -0.4984055 -10.387203 1.1496317 -1.1772577 -0.48812413 5.449068 8.381084 10.743165 -3.5217643 -12.909483 3.2629185 -2.2099729 -6.3992724 3.401036 -1.8144047 8.310737 7.517329 -6.0734644 2.9856563 -1.5035106 7.8766403 0.26777595 0.7657114 -2.491374 0.35642326 9.104609 7.0978193 -3.8104224 -5.4907813 0.63900083 2.184031 -8.076415 1.426898 5.777918 1.0854398 -2.843161 -3.0685816 5.1974354 6.6772413 4.16834 9.869481 -0.7484722 -1.4598404 0.763294 5.627956 4.9252 3.3450017 3.9097009 2.6646414 1.1508465 0.8362426 3.034268 4.1603413 5.324294 -3.154142 0.47672826 -4.2692914 2.7356815 0.6623311 1.5706425 0.0148268305 1.9940038 -7.530478 1.2985641 0.20485233 -0.27100277 -5.8636637 2.571038 -4.7012687 -0.5921981 1.5871878 -2.5988696 4.347067 -12.935149 -0.8742137 -7.9082065 1.5010126 -4.3820477 5.453191 2.9276817 -0.1395722 0.6552134 -2.8708022 4.1787663 -1.1239718 9.241102 -1.6976994 -6.6223803 -6.371734 -1.919619 -2.7936506 0.023471147 -3.6328027 4.6869206 2.09784 -3.3606763 -1.1168659 -4.930759 2.8195572 8.583421 2.35103 -1.2888058 4.4879904 2.997148 -1.4033589 9.263357 -5.198624 -7.4443645 -1.8643855 2.0398643 -3.806812 -2.4297793 -3.298936 1.1796932 1.9618349 5.0430026 -3.673293 8.016599 -2.023436 -3.4928184 -1.4265438 0.13272989 -0.3818655 5.332384 8.122292 0.58416164 -2.3156393 2.7688904 -3.6263235 -6.1617823 2.3871405 -0.82742023 1.858674 6.7247663 0.08560929 -4.2187343 -2.8792043 7.3992577 3.8638444 3.30725 -0.0115162805 9.185074 -3.2289717 0.014090896 -8.181175 2.1072836 -0.14902726 2.1528635 4.1168303	18-hydroxycarbocyclic thromboxane A2(1-) is a thromboxane anion that is the conjugate base of 18-hydroxycarbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a thromboxane anion. It derives from a carbocyclic thromboxane A2(1-). It is a conjugate base of a 18-hydroxycarbocyclic thromboxane A2.
23658622	-4.5105066 5.597197 -4.1543646 0.96782255 1.9903526 -7.9019823 -5.5971766 3.2405088 -3.8699589 0.5639483 1.7825735 -4.8810673 2.5469825 8.535896 5.552618 0.6449644 4.225846 3.9350765 -9.986482 6.3908534 -6.5452747 -1.3109653 0.8543246 -7.8175716 -0.5297704 -0.5756942 -2.4083776 7.68235 -2.6608644 -3.31048 -4.248649 -1.6953316 5.9643245 3.4595268 1.6147158 4.274224 2.7824976 2.9375205 -0.903203 0.49422327 -0.523564 1.0338379 -0.68243 -4.858611 -0.9837053 -3.2919316 8.436347 -1.7907901 0.21601295 3.652022 5.63177 -0.87218046 5.2892904 4.738884 -2.0068257 -3.828327 -4.5120854 -6.7198734 -5.699959 -0.38107702 -4.4238214 3.070296 -1.2804122 0.72450185 -3.590119 2.683196 -3.228798 1.3124163 -1.1370045 1.544862 0.0653069 5.843449 -2.6087015 -2.2835245 -1.9894438 -1.5754912 -6.9440985 5.5108905 9.661952 10.296932 4.6379094 -2.5062928 2.1462474 3.5113246 -3.6361997 -1.1894546 4.121746 -3.2676609 6.5340967 -2.578228 -1.8957489 -5.5313845 -2.0245867 0.90366405 -0.69709045 3.2983205 -1.2270026 -1.6426252 -8.600736 -1.5225979 -3.3978186 -5.0707836 -8.076357 -4.7838326 8.608731 -0.7538266 2.8367789 -6.2234163 -0.19627893 4.8735185 -0.9226109 -7.5990934 -5.5683556 -1.5815594 9.82613 -6.859928 6.669414 1.3095332 4.280118 9.079049 3.1082735 -2.8648367 -9.673144 -1.3992136 11.2915125 -8.806233 8.0778475 5.778646 0.89370805 5.7081113 8.9650345 -3.6323488 -11.5736065 3.1797338 11.634951 5.272242 -1.4616115 -10.764795 2.6704965 11.372193 -4.9987073 -1.67135 0.5945098 7.763227 12.125798 -5.111845 -1.6002878 2.1632917 -9.096812 4.4022923 8.392543 -2.076306 -18.229301 -0.085461214 -0.9718132 -2.808882 8.163029 -2.238168 0.38623807 -11.046695 0.27569896 1.8862646 -5.841211 -4.0167093 5.094578 -7.664071 8.606697 4.006718 -2.5013514 -4.6587887 -5.0293803 -2.6250427 8.693972 -4.4697957 6.648547 -4.686508 0.7602789 0.8586521 -3.164408 1.1383791 11.017057 -2.094788 -3.49186 -3.6083908 8.21969 -4.472694 -9.407393 5.394539 -1.6390193 -0.4777938 12.950464 -1.6810006 -0.38722706 -2.1185868 -8.871156 0.2467296 6.113281 -1.9424219 -2.631821 -2.6810606 3.9386566 -13.697986 5.826223 1.5704911 -0.6147122 2.932417 0.62426966 -2.617971 6.5078773 5.366817 -2.8815217 12.520825 3.2540915 0.61103004 12.272386 1.7140063 -2.5924509 2.6431577 -4.448838 -3.1288204 4.77449 -11.76881 -6.1682205 -4.982263 -11.148018 -1.0565898 5.898223 -6.330982 4.463837 -5.594561 1.2540187 8.791793 4.4364176 -1.1713216 -2.10204 -0.40039128 -0.31794295 1.3834269 2.8961632 0.27917692 4.3331375 -9.575854 -6.2608347 0.8669858 -1.353174 -5.3468275 4.7659464 2.9559615 -4.056753 4.6150026 5.104235 7.2625217 4.062831 0.3234992 -8.15612 2.0908916 5.915907 -11.262569 3.8277438 -7.089968 -1.8562396 -2.2052395 -8.823518 2.56025 -12.042188 -0.7555447 -0.93395185 1.2771628 2.4428127 3.9595933 3.220418 -2.358686 0.85037756 13.988812 12.883 -7.5391893 6.3686996 5.555945 -2.491634 -5.011022 -8.043568 -10.680009 -8.208209 6.8135614 4.04132 -8.518925 3.218867 -0.90411663 6.632478 -3.1522875 2.2275603 0.6328657 9.448821 -4.730083 3.3124223 -2.5559175 3.0789037 0.13983124 2.4340258 3.0305045	Spongotine A is a member of the class of imidazolines that is 4,5-dihydro-1H-imidazole which is substituted by a 1H-indole-3-carbonyl group at position 2 and a 6-bromo-1H-indol-3-yl group at position 4S. It is a bisindole alkaloid isolated from the marine sponge, Spongosorites sp. It has a role as an antineoplastic agent and a marine metabolite. It is a bromoindole, a bisindole alkaloid, a member of imidazolines and an aromatic ketone.
70697845	-4.0883527 5.5237465 -0.7973777 -4.7665615 1.0153086 -19.455002 -5.194382 5.28945 5.585642 2.2013733 10.93867 -14.96772 -3.0520566 18.450058 13.162319 -0.11649759 11.172846 -2.665001 -25.58044 11.037372 -7.588558 -14.834841 -2.1702871 -11.4570055 1.6676099 -0.70402235 0.27721995 13.584754 -4.2147026 -5.1068196 -0.79161507 -2.5233326 8.320647 8.740946 6.5000987 6.191008 -0.24624927 6.9739947 3.0516338 -2.259849 -6.3483763 2.8726053 -2.9840937 -10.856414 3.1507118 -1.4378487 11.610446 -3.1383405 3.269359 19.303846 10.904626 -0.6803382 6.815128 7.0515065 2.5044303 3.4545379 -12.229485 -3.448332 -4.7996984 -2.71441 -3.5742567 -6.770144 -2.34886 2.6357107 -3.3733208 -2.045562 3.2881396 4.8260965 -2.9904516 5.3273606 6.8337464 -0.87443894 -4.4746566 3.1523402 -4.851257 -9.932512 -15.878902 18.853127 12.515727 12.037678 -0.3818655 -10.203017 -1.9391283 0.40906903 3.2754488 -2.0983539 1.6227397 -2.104151 16.45274 -6.8718247 -2.4385195 -10.143434 -1.4069057 1.2508944 2.9264677 -0.5304892 6.723094 1.1407207 -9.186992 -0.44872978 3.5676305 -11.420358 -16.396965 -3.1279166 11.54544 3.3886862 -1.4269341 -4.937143 4.555221 -2.0839636 -8.806916 0.14334457 -1.9421947 -0.60407954 15.855239 -9.535498 -0.10805111 -1.7412207 7.6835723 14.767956 10.370657 0.9882137 -13.023838 -6.271011 13.707622 -15.190817 12.428924 10.598181 -12.146932 5.276094 3.901983 3.1358843 -16.40406 5.0204306 22.867945 10.785384 -1.5486844 -8.236385 11.207966 16.733711 -8.6626 -4.0789137 -1.8563828 9.574922 22.744526 -12.654572 -4.9621897 5.95231 -13.311331 1.9974633 16.284882 -3.299909 -24.883297 4.9984055 -6.5825176 7.2653885 15.9854765 4.8894835 5.322094 -13.215953 -9.685385 0.94385904 -4.600906 -5.879597 16.151375 -6.706946 26.388966 8.780921 -6.42944 -7.270619 1.947977 6.413673 13.306908 -5.214859 1.3330356 -0.275729 10.545866 5.027295 -6.2611284 5.154844 3.021723 -3.357532 -17.47067 -5.4618363 6.3073997 -5.272655 -7.8228517 2.7851589 -0.23955974 2.648951 11.00837 0.46348244 1.8931022 4.1011543 -12.112533 1.8495317 6.7596936 -2.5605824 -3.0424314 -3.551149 1.4948891 -13.304876 5.4618807 8.987592 -1.011813 -2.140059 -2.6046119 -3.2406483 6.6844816 5.9476814 -2.8802805 8.794926 -2.6381578 -2.205654 4.8802843 3.701554 -3.2293918 6.6163816 0.26604924 -8.748593 1.5534886 -10.9580145 -8.953896 0.5655813 -10.810488 -5.6927 7.7137 -3.447679 4.7797184 -7.1863694 6.687192 14.16957 4.1508293 -2.4825203 -8.009384 0.077680156 0.840427 1.295123 -4.9248323 -6.261848 0.2945637 -9.650943 -8.009008 -0.015491761 6.369246 -2.288136 5.674121 -2.1529481 -4.4594455 2.8799453 3.9159396 11.14271 2.395158 2.957571 -4.0797024 1.774146 3.8367503 -14.580518 0.91061133 -8.309639 -2.5714629 -10.942926 -6.3123145 6.133037 -11.236487 -1.4849337 2.6869786 2.5106087 4.8440456 6.794518 7.55542 -3.6869235 -0.2272543 18.005917 18.477345 2.200346 6.4413323 5.2263436 5.229262 0.37864313 -12.884345 -10.80631 -6.905502 7.698436 12.033974 -11.940136 3.055659 -1.48529 15.05497 4.136645 2.7488656 -0.6786249 15.593144 -3.0302377 4.9758444 -11.46061 4.606318 -5.2647614 6.9043655 6.9208894	5-galloylquercetin-3-O-alpha-L-arabinofuranoside is a quercetin O-glucoside in which quercetin is attached to a alpha-L-arabinofuranosyl group at position 3 via a glycosidic linkage while the hydroxy group at position 5 is replaced by a galloyl group. Isolated from the young leaves of Calycolpus warscewiczianus, it exhibits activity against a chloroquine-resistant strain of Plasmodium falciparum. It has a role as a metabolite and an antiplasmodial drug. It is a glycosyloxyflavone, a trihydroxyflavone, an alpha-L-arabinofuranoside and a monosaccharide derivative. It derives from a gallic acid.
71464626	-1.7292676 6.843256 -0.66874856 -11.968286 -2.6110916 -13.651563 -2.1746035 3.7428465 -7.2894387 0.44101074 6.2232256 -11.528517 0.57783854 -0.547006 -1.3749726 -5.6528683 -1.4377213 -2.525324 -11.907143 6.7216578 -12.447566 -6.8372087 -2.6793852 -9.648666 -4.940005 0.14823979 5.1580167 7.123087 -5.08082 -9.695743 0.74040395 -5.8838935 -0.47227448 8.185075 4.175842 7.6994686 0.03485619 4.599258 -1.0871217 11.814484 -3.8714414 1.0320437 -1.9183075 -3.0073152 -13.686434 -2.675703 3.7422843 2.1564987 -3.1341581 9.071119 10.181001 4.618305 0.2931406 6.374975 4.5723157 -0.73459417 5.882681 0.55687904 -2.6584754 -3.8375819 -1.1237599 -6.782508 9.583863 7.816888 -8.512454 7.087405 7.306993 4.9001536 -0.44122928 1.3225112 -0.44700631 10.482636 -11.401434 -0.8208411 -5.5050983 -1.1149343 -7.093349 1.0835958 2.5652406 12.031679 -8.7113285 -4.4207115 -3.4111216 8.163088 5.7706804 -6.743946 0.58811206 4.296876 10.046346 -0.08938961 -2.540762 -3.1120143 -2.519033 6.0660186 -1.4087971 4.8969064 0.106063604 0.9654329 -9.758925 2.6935527 2.327296 0.671239 -5.4240565 -6.416857 1.4386816 -4.9102583 -5.3535075 -0.70657045 -2.1063793 6.7262397 -7.295449 -10.029864 -10.508302 1.063466 2.2629 -3.5130897 5.31489 8.623201 2.575832 8.43927 2.5282114 -0.66024625 -7.1639323 -0.39539775 7.6631117 -10.900493 13.502374 15.110247 -0.48133418 0.67385453 15.839375 1.1700709 -10.98207 8.212513 8.1415205 -2.22137 -5.7452216 -2.9328835 14.858642 -0.2986294 -3.6976578 -3.7803614 0.3244016 8.151025 14.28453 -16.04715 -2.4853287 4.715456 -8.681422 -0.31399518 5.1638603 -5.401529 -11.660744 5.930855 -0.76219493 -1.5018114 7.1326385 4.34432 8.176417 -7.4156966 -10.130049 0.28818008 -4.554337 -9.894793 2.7877858 -8.798864 17.483047 5.1319065 -5.418011 -1.3364797 -4.569781 7.680818 5.0936756 2.717641 -0.888912 -6.8506465 16.08326 11.721735 -16.496305 -17.372307 11.135532 -2.6115685 -7.7449393 5.1433053 9.057994 5.2319565 -7.0929523 4.345838 4.1973042 8.589389 11.91764 7.6543427 3.8019795 -9.219817 -3.0984142 -1.0944593 6.017788 4.8182592 2.409834 -2.6513605 -5.5703487 -6.710616 2.1692572 7.311456 -1.7232921 -2.0616422 8.378234 2.6867797 8.965885 5.8406596 3.4073467 1.6096628 0.6058022 0.16617088 4.2223134 5.1807547 -10.162954 0.9674816 4.837845 -0.07946257 0.18198852 0.40194687 -7.682908 2.6441674 -14.275649 2.1820965 -0.9925083 3.8293037 -9.184408 6.243234 2.1562107 8.025242 -8.677174 -5.0946517 4.461719 2.4620724 3.5714254 -0.41860873 -1.8615488 0.33675802 2.4966784 1.8500719 -0.21177083 -1.5169328 3.2146032 -5.7322726 -1.5153607 -1.6508454 -8.721411 2.396709 9.343969 6.8525143 -0.7421576 4.0344443 -6.451857 0.09908348 10.437896 -3.1089778 3.5490057 -0.90160036 1.4279029 -7.4999666 -4.60503 2.1861432 -0.3606898 2.122915 3.7154152 4.788511 7.4041247 -3.086342 -1.0247191 -2.200376 2.587724 8.377304 12.881417 -5.066659 0.434887 4.396248 -4.358156 -2.7409577 -10.572138 -0.7703649 -2.3539162 8.393231 10.306941 -0.39583164 2.5409644 2.2945223 6.046873 -2.9821048 14.311781 -1.100546 8.717798 -8.880759 -3.896343 -10.542506 -0.23942691 0.4362517 4.79787 4.82116	Asp-Leu-Phe-Val is a tetrapeptide composed of L-aspartic acid, L-leucine, L-phenylalanine and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine, a L-phenylalanine and a L-valine.
679	-1.16744 -0.17980412 -0.9637083 1.0223997 0.27377826 0.54257053 0.19517371 -0.111711696 -1.0973322 0.6393766 0.8977895 -1.7379093 0.6247155 1.9878827 0.62157553 -0.6998191 0.35691145 -0.5065755 -2.4167447 0.78728706 -1.7117373 0.37896544 -0.15500726 -0.9859677 -0.499666 1.0296615 -1.1897117 0.684512 -0.91492134 -1.3120325 -0.9816782 0.036081914 0.2779801 2.1144755 1.0218128 -0.32378566 -1.3749589 0.98798615 1.2911613 0.063543975 0.38361093 -0.87088025 -1.5258855 0.09690449 -1.6873622 -0.5310236 0.5824125 -0.2157311 -0.17928088 0.6781106 0.37662596 0.15694416 1.0400312 1.0032897 1.0785542 0.60441893 0.110083565 -0.29739186 -0.7600124 -1.1462188 -0.08633773 -0.28121382 0.88313824 0.9512077 -0.8034209 0.44326332 -0.1109241 0.41903108 -0.34336698 0.14077915 0.58648664 0.32810402 -1.7016798 -0.20568466 -0.48138416 -0.68968475 -1.0154227 -0.3226202 1.0777643 0.6192601 0.42458445 0.15594317 -0.4222564 2.1375976 0.13676438 0.14053003 0.16504784 0.18215749 0.72332335 0.2212463 -0.9127351 -0.012204809 -0.25388688 0.25426754 -0.95278054 -0.013446068 1.5789561 -0.42191052 0.6747651 0.53195435 0.7312729 -0.07505422 0.056908436 0.9496745 -0.39188358 0.27617267 1.2937576 0.12549444 0.6447629 1.1224337 -1.4003533 1.0566978 -1.2742848 -0.89055187 -1.6685568 0.64174914 0.07645186 -0.89763224 0.8750279 0.6487017 0.9036251 -0.11909195 -0.5189688 -1.0019579 0.30748945 -1.2236468 1.8933816 0.03962816 0.25225312 1.4624083 1.0475442 -1.7463334 -0.009115636 0.46985412 -0.091167875 -0.39862245 0.40981224 -0.1885305 0.9841868 0.47321954 -1.1967328 0.22574851 1.31247 1.2877257 2.0439374 0.09738609 -0.82865506 0.86657137 -1.5673903 -0.46301293 -0.4219697 -1.0610983 -1.3131402 0.36379075 -0.5098636 -0.48790005 -0.4542833 0.5600083 1.0686889 -0.21947768 0.14508474 0.9664535 -0.85752225 -0.14809467 1.1803201 -0.21751331 0.42926598 1.4221598 0.022562355 -0.020406261 0.38784945 1.1485382 0.034632087 0.21024312 1.2149482 -0.56764394 1.7521454 0.2877373 -0.02172073 -0.7023192 0.36302137 1.0261756 0.24374804 -1.3450587 1.0948904 0.39958206 -2.3162088 0.29675233 1.6997247 0.38148052 2.4560542 1.6599572 0.4010961 -0.9827868 -0.33972788 0.009180725 -0.7888242 0.5373071 1.2102495 -0.45224124 -0.8067699 -0.37816894 0.94937336 0.3533641 -0.8994866 -0.4575883 -1.179165 -0.800068 0.47844672 0.46044287 -1.0511531 1.5780177 0.58811796 0.37713638 1.1080542 1.0485477 -0.4329955 1.184569 0.16800989 -0.2660083 -0.31668296 -0.64190686 -0.36777818 -0.032559786 -1.8902748 -0.6929255 0.34742278 -1.708481 -0.38629296 0.5998114 -0.07772752 2.1060448 -0.07976174 -1.3152238 0.9131404 0.8275428 0.25126976 -0.097458065 0.3158229 -0.25580996 0.453437 -0.6060885 0.43502846 -0.59447783 -1.2184981 0.10484582 1.6062886 -0.6804484 -0.65801007 0.42629176 -0.6149752 1.0140512 0.5520301 1.426145 -0.3221439 0.79561174 1.0285556 -1.5070431 -0.45357493 -0.93902063 0.30848524 -0.2373223 -1.1446787 -0.37990493 0.33952773 0.11664328 1.3434914 0.4582817 1.0851809 0.58586425 -0.55268455 -0.24019563 1.2605529 1.3664002 0.13243106 -1.0885146 0.27887785 1.289078 1.2857361 -1.2325659 -1.6199349 -0.80755436 -1.8501357 0.37884673 2.1153293 0.09042137 0.31022543 0.13137041 0.72964275 0.18344228 1.9953148 -0.30800653 0.33931264 -0.96201736 0.22050539 -0.18506 -0.1692744 1.1812328 0.044169515 -0.5196849	Dimethyl sulfoxide is a 2-carbon sulfoxide in which the sulfur atom has two methyl substituents. It has a role as a polar aprotic solvent, a radical scavenger, a non-narcotic analgesic, an antidote, a MRI contrast agent, an Escherichia coli metabolite and an alkylating agent. It is a sulfoxide and a volatile organic compound.
5078	-2.8541694 4.1419835 -1.6714996 -1.7299935 4.1662416 -4.7143736 -7.084989 4.9703884 -3.1318336 3.6892307 3.4434662 -5.788329 2.4488702 8.100954 5.6173053 -1.2526642 2.643014 2.293583 -9.464672 3.970764 -5.3278904 -1.2310416 -2.9051473 -6.9195323 -1.0383369 1.9452783 -1.7096847 6.7482343 -1.9150922 -6.516686 0.69304585 0.74094945 1.338081 3.408102 3.0693393 1.8100464 2.0501006 5.797112 0.07391787 -1.6516694 -2.1680477 -1.361817 2.2790122 -3.5236487 -2.8196917 -0.7294603 5.5187554 -3.0856752 0.9383942 2.3326747 3.5761204 -1.6386734 5.3985195 2.6492786 -0.581687 -2.0698142 -1.5552962 -5.199787 -4.1914916 -2.3062084 -4.907205 -0.8781061 1.5863359 5.006512 -2.102092 0.9139228 -3.0744781 -2.9365842 -0.023239583 1.5378639 -2.213624 0.84410304 -2.372488 0.6740028 -2.6126337 1.4283836 -2.1533616 3.8931262 6.490788 6.6107674 2.0012453 0.57868075 2.8120356 1.8659513 -1.3567 1.3485035 6.0775065 0.21040139 5.3200054 -3.1691587 -1.9336876 -1.3268366 -0.6853922 -2.1305296 0.07698697 0.70854473 -2.2263956 0.8208383 -2.9241087 -0.35219097 -2.5910635 -2.0035713 -3.6988742 -1.598749 2.7494142 1.0889587 3.719995 -4.092962 -0.7016871 4.307858 -2.6062903 -4.189372 -6.4687114 -4.7924 6.5185013 -4.158475 4.789435 3.8513906 2.0588288 7.347867 4.5738735 -1.1525023 -6.4863276 1.6825475 7.1829643 -7.6463766 7.114094 6.0676413 3.1637654 4.7034974 7.4757714 -0.865993 -9.258459 4.246594 8.535919 3.2718096 -0.80353 -5.751144 5.4993844 5.5188627 -3.8164024 0.87627786 2.293725 3.0753994 6.7386804 -7.1180873 -0.122135155 3.044522 -9.727374 3.7531903 7.306804 -2.8457804 -11.224006 1.1973361 -2.498266 -2.3820784 4.369681 0.875906 4.6218657 -6.872195 -0.4655369 1.0613534 -6.441764 -4.373252 2.9476948 -5.5501695 9.073259 4.527852 -0.59797186 0.7294974 -0.5173738 -1.2782056 6.496556 -0.9101359 4.236614 -4.8835053 2.402922 -0.84392107 -5.847751 -1.0126684 7.5509496 -1.7218244 -2.611153 -1.953666 8.218621 -2.3626392 -5.4070153 4.610756 -3.5112388 -1.0305109 11.496695 -1.0171893 -2.0311513 -1.0830296 -1.6812545 -1.4952562 -0.39407995 -1.8326663 -0.9424051 -0.9262651 4.445939 -8.214768 2.6018884 -1.2903527 -1.0648619 1.8065519 1.6457186 -0.67609847 4.9913096 3.1215022 -0.9471086 7.402087 5.3735723 1.9141228 5.395955 2.9865477 -2.0564423 5.0285215 -1.684464 -1.9563282 1.6290435 -9.8078165 -5.8952713 -2.0926607 -7.1648602 -0.5926317 3.323419 -3.7593503 2.432851 -4.267946 0.053137287 5.0741725 0.5958482 -1.523118 -1.0243073 2.839646 -0.13348833 0.45301425 1.6723357 1.2037508 2.0684772 -4.440514 -3.4320192 -0.4480774 -0.183981 -1.2940865 3.260388 1.3087957 -4.0209174 2.0867836 4.3546653 3.7111032 4.7515383 0.5210157 -5.057502 -0.06940831 3.2198627 -8.337188 0.2561506 -6.1790247 0.5921152 -0.12659252 -4.31814 2.6328354 -4.9369 0.05142325 -0.13955164 0.17276753 1.9056892 4.4655285 0.031618893 -0.7054994 1.1490676 7.7787294 11.899288 -5.606752 1.6498528 2.768689 -1.5235763 -2.5792637 -4.325927 -7.2070103 -4.910647 4.82635 2.8330748 -4.23864 4.635525 -2.6805506 3.742914 -0.9437026 3.6892958 1.7384417 6.148353 -3.1513574 1.6757485 -4.2570963 2.0573344 3.1317015 2.9672422 1.6757565	Rizatriptan is a member of tryptamines. It has a role as a serotonergic agonist, a vasoconstrictor agent and an anti-inflammatory drug. It derives from a N,N-dimethyltryptamine.
5460866	0.32438558 1.6955416 -0.7604048 -2.910618 -0.5397088 -4.536091 -1.0319092 2.560122 -1.588227 1.5537676 1.5547159 -4.573914 -0.23475954 -2.404113 -2.65479 -3.468872 -1.3249779 -0.99918437 -3.9113688 1.1198255 -3.3949175 -3.1822166 -2.4458282 -2.9110665 -0.7094193 2.2230144 1.0410775 1.1380002 -1.6066093 -3.921618 -0.9191996 -2.5616548 0.8542856 2.9446495 2.0549252 0.6261223 -1.9119087 2.228067 1.0366312 4.749437 -2.0329578 -0.66250294 -0.40770984 -0.7533026 -4.497838 0.9011278 -1.3898953 1.4394883 -2.2842548 1.8816321 2.2405086 0.42675507 0.52428275 2.196506 1.519133 0.09347343 1.4628102 -1.4535239 -1.2050704 -1.353281 -0.069328375 -1.5756637 2.1293972 1.552098 -2.3519166 2.2920468 2.2359138 1.3614165 -0.09969601 0.65305924 1.7003417 2.6838574 -3.8634212 -0.9971503 -2.582693 -0.7741729 -1.2322829 -0.20330757 0.03373912 3.39478 -2.7040756 -2.9390473 -2.1954224 1.8399707 2.2243166 -1.0857081 0.2127732 2.9630485 0.6228794 0.7653529 -1.4838227 1.3537717 -1.2701765 1.519789 -1.7576448 0.744248 0.7314707 -1.146463 -1.6821467 0.49624807 2.148983 0.5729578 -1.8653349 -1.5964848 -1.4225634 -1.1381974 0.65452117 -0.80265313 -0.27509886 1.1960735 -1.0657088 -0.86404616 -2.5947235 0.565631 1.9047426 -0.6110892 2.9536443 0.43080264 1.7859154 2.3897512 1.7450694 -0.8400815 -2.7628024 -0.30908418 -0.23164706 -2.093838 3.3933911 3.9230826 0.47516274 -0.3074017 4.633722 -0.3948938 -1.9563936 2.143416 2.4266994 -0.21005084 -0.30314112 0.4926566 5.6652603 -0.37086374 -0.1847716 -0.8834973 0.7212534 3.0115128 4.1380005 -3.4380882 -1.2122504 3.0490434 -2.1051228 0.6061231 0.9241072 0.5653835 -2.91196 -0.44020462 0.16846499 0.5045692 3.913011 2.1438804 2.5784202 -0.8498203 -3.985295 0.44033992 -0.41480553 -3.2884698 1.12407 -3.9431648 4.1117387 1.9616343 -2.2184873 0.66207385 -1.0266856 2.0350597 0.83982 0.20952304 0.59765774 -1.8506199 4.4132338 2.7142966 -2.2025738 -5.4188304 3.0043366 -0.7321941 -2.851398 0.10760178 2.3299732 0.8822659 -2.011359 0.09042996 2.2363603 2.523742 4.237172 4.065892 0.6487949 -1.6392727 -3.3339033 1.26124 1.3717022 2.034148 0.7761375 -1.2122355 -3.880265 -1.3389019 0.84372383 1.9725113 -0.11542054 -1.2675797 2.0216222 1.3155285 2.095659 2.0697987 -0.058315545 0.51195824 -0.36571923 -0.6617581 2.039245 0.5112355 -2.6968575 -0.73902684 2.0290065 0.75802904 -0.020343088 0.99459475 -2.7879567 1.7124616 -5.6000032 0.3409509 -1.5352669 -0.85682815 -3.8515944 2.1613278 -0.43781793 2.069074 -3.4529858 -1.9664127 1.494787 1.5912299 3.8749926 -1.4346286 0.6851 -0.60430014 1.7674123 0.7838897 -0.8949563 -0.2421316 0.33590972 -2.4039223 0.18400806 0.86247647 -1.044738 0.9209064 3.3610446 0.70750237 -1.8946553 2.2853994 -0.7886719 2.0194163 3.1450531 -3.192803 0.854643 -1.4614086 0.731877 -3.133912 0.58327 0.054830037 1.8751236 1.1113892 1.459405 1.6907974 3.189102 -1.574256 -2.667751 0.8856798 3.1491768 2.5127466 2.2493036 0.24373193 0.74193394 -0.40026388 -1.1825672 -1.4084846 -2.206379 -1.2684907 -0.8322611 -1.1744565 2.8316703 -1.2189666 0.5865314 0.17780565 1.544502 -1.4369334 5.5492134 -0.22908959 1.7711341 -1.3060863 -0.5364953 -3.5080256 1.05335 1.0066447 2.3404183 2.3496146	D-glutaminate is an optically active form of glutaminate having D-configuration. It is a conjugate base of a D-glutamine. It is an enantiomer of a L-glutaminate.
72193732	5.3499413 21.213398 3.614351 -7.8074546 6.894044 -26.192856 -2.3510094 17.039148 5.0892153 13.315314 14.379412 -15.869819 -1.2342019 7.5539203 5.060103 -9.530819 7.874889 0.35562024 -35.236523 14.666872 -20.425726 -18.840387 -19.375504 -19.524109 -16.40392 9.119079 4.69464 19.16538 -8.758944 -15.587194 -0.67235327 -1.1724589 4.852999 18.175117 19.757544 9.415602 2.6171408 22.858631 0.27609164 5.943311 -13.842443 -0.12658265 -4.9196143 -8.359413 -22.803955 -0.09320707 6.415026 1.5716377 -2.945355 11.981364 21.456577 0.57551074 13.430621 13.534658 19.591078 -6.3233786 2.8532073 -1.1442535 -7.5691357 -13.9962635 4.383385 -15.171616 12.086766 19.610512 -4.93779 -0.97098714 5.8266563 1.908525 6.606755 3.756713 1.3451697 8.530464 -21.974525 10.638933 -1.3195022 1.7373191 -18.419641 10.27776 5.7270036 7.0506663 -10.075485 -11.356447 -1.1340435 10.745609 2.802612 -2.9755049 12.317177 8.256867 18.472004 -11.78149 -4.3499236 0.3651284 9.051403 4.6336346 -5.621268 -1.1406775 14.968817 -3.3928535 6.5667953 4.59324 11.365732 9.690024 -13.741332 -2.878898 -3.4775732 -1.0412713 1.2711312 0.30443385 8.452101 23.949556 -18.438332 -2.3145652 -13.9832535 -3.0054967 13.429353 -3.4824042 -2.3038788 3.1766458 13.630006 16.26406 19.217503 0.05482418 -27.685162 -0.98362327 11.65629 -24.327425 30.067343 17.34313 -3.9188046 21.667503 15.838833 -0.642365 -18.757555 19.980438 28.898823 -0.25058085 8.844212 1.3461742 32.028942 16.185291 -3.3551197 -4.925767 5.0246305 18.713427 30.73104 -27.461613 -9.303428 29.020025 -26.358889 5.092172 17.72543 -0.21293902 -26.080246 4.9658413 -9.193211 7.294162 22.83888 23.98104 28.505186 -12.362447 -18.234526 1.6200955 -23.916441 -11.589723 10.045853 -11.602207 33.044216 14.413761 -17.075071 -0.26288018 7.9151883 13.249573 12.8398905 -6.2527704 0.8473007 -6.6276813 28.9225 11.0526085 -5.9980993 -7.3298645 2.8060212 -3.546552 -8.860196 -0.6916361 18.237276 3.6878798 -3.1458366 -4.2519817 3.9532537 1.1341276 17.789839 14.922829 3.119517 -5.658391 -5.9781866 8.279314 3.6878915 -0.7404237 -0.90740454 -2.3484519 -11.317808 -10.624487 13.485326 17.816454 2.655923 0.49252695 3.1296008 -2.9958992 12.223403 13.680783 4.018604 5.2705407 1.6353312 0.3223526 3.0116816 11.3007145 -9.334432 7.4889846 16.075645 -2.1727297 -4.6559834 -6.5174265 -10.418679 10.601201 -21.582739 -9.514679 -7.073575 3.5919836 -0.83640766 0.3052728 -0.42187196 12.687645 -9.81128 -6.653727 -1.1593412 2.7017229 21.226301 -3.2221456 -5.0673914 -4.725213 5.786556 -0.6895475 -1.5970833 -5.370968 12.851946 -2.8876634 2.2611518 -9.808407 -5.3021994 0.20533332 16.95334 7.494568 3.8205907 1.501766 -2.4475 7.4907494 6.960687 -22.899384 -7.520206 -4.6443567 -2.9184191 -12.268818 -4.4124765 -3.3722043 7.1152678 -4.053061 9.281145 0.15480885 10.731822 -8.423168 -2.5475826 5.909579 14.658886 -0.73633605 22.132095 9.476381 -5.6466885 -14.816879 0.5019316 0.6486648 -0.74861944 -6.2110677 -7.507642 -0.92681503 14.524384 -9.739326 0.20412415 -6.3358793 11.730273 -4.121356 17.625305 -4.827294 16.938475 -5.6489444 3.1047816 -19.80386 -0.1600725 7.71875 9.696787 9.42101	Decanedioyl-CoA is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of decanedioic acid. It derives from a sebacic acid. It is a conjugate acid of a decanedioyl-CoA(5-).
6443739	0.41970626 0.9224398 -0.4234075 -1.9260325 -1.2111827 -1.7885834 -1.4711792 0.8738608 -2.2357857 2.054946 3.2590432 -2.9273648 1.5236186 -0.24826857 0.5787183 -1.7443956 1.2111777 -0.6669778 -3.561486 -0.36397618 -0.8221251 -2.1901956 0.05044326 -3.8946202 -1.0475814 0.18157047 1.0645225 4.3664546 -1.7536167 -3.2072139 -0.63627696 -0.88130647 0.6139787 2.168695 2.2361324 2.1366935 -0.41845712 2.2702367 0.9864628 2.1273408 -0.10812579 -0.08518244 -0.080074504 -1.8388375 -2.352582 1.1367486 -0.19944185 0.2857821 0.018541157 1.2979268 2.0278523 -0.25209087 1.1013027 2.7685094 1.0205538 -0.050698675 0.20351994 -0.2996218 -0.060892552 -1.8923713 0.7862152 -2.2577748 1.014099 3.7683594 -1.2863266 1.2019868 0.9339522 -0.20132038 1.9632536 -0.62157845 1.4529916 1.1804599 -3.8649545 -0.028712075 -1.1124405 -0.8788048 -2.365187 1.514902 1.2416109 0.13000146 -1.6469686 -1.017074 -1.0445524 2.5546567 1.0752188 -1.1289345 -1.4462159 -0.29791746 2.3477647 -0.5567622 0.06008759 1.0438304 1.6093508 1.4377965 -0.30768377 0.39697212 1.364141 -0.8236319 0.44813278 -0.35466325 1.3107 -0.7256044 -1.8710202 -1.2519913 -1.6833601 1.5658399 -0.73378086 -0.23487686 0.51220655 2.0815048 -0.8095882 0.36020017 -3.4272964 -1.6209942 -0.39314964 -0.9727929 -0.6694903 2.8160892 1.6847454 3.0090587 2.3433404 0.36985207 1.2216631 -0.35193115 0.6802611 -3.443808 3.2657318 2.7004266 -0.57927793 1.951301 1.730699 -0.36527944 -3.751298 2.4349546 2.5450797 0.27229366 -0.023301825 0.39203227 5.850365 2.4167774 -1.3768706 0.40152127 -0.92166466 2.1971934 2.706248 -6.4028163 -1.8812846 1.6731541 -1.7559876 0.95095944 -1.5143397 -0.26118717 -3.5725493 1.7297553 0.9962984 -0.6578336 2.164885 2.723781 4.7248154 -1.9821136 -4.613347 0.88733983 -0.36007458 -2.5015757 1.2553704 -0.7625142 2.5055003 3.7118423 -2.9703698 0.8634776 1.187272 3.818592 -0.085984625 1.9421667 -1.5505294 -0.32697892 4.1168714 2.7668142 -2.186571 -2.6850932 0.7279422 -0.84276235 -3.4065232 0.47076222 2.434842 1.0313419 -2.4849014 0.4054054 -0.024304695 0.6766926 1.3933942 3.5217211 1.6958029 -0.49680954 0.43518767 0.3296528 3.1014102 0.41039804 0.9163504 0.72011775 -0.94474244 0.50310344 0.6676942 2.5079594 -1.0637745 -0.9297412 1.6520926 -0.62975883 0.9819855 0.77464175 -1.6234595 0.7436474 1.3714428 -2.2177641 2.766339 -0.47865576 -0.7658582 -1.6497564 2.1848345 -0.34806132 -0.4169183 2.915116 -3.2345161 1.905184 -3.991634 1.9857838 -1.1977872 2.0072196 -0.8657266 0.84279805 0.812848 1.3180673 -2.1476438 -1.9635768 0.6710744 0.41206616 1.0536377 -1.2617224 -2.6531796 -1.5458915 -0.36551708 1.1827835 0.16018815 0.06442458 -0.052558564 -0.29594794 0.5629051 0.09047404 -2.0580254 0.93403184 2.0686371 -0.20251629 -0.71787083 0.49474323 0.33031172 -1.0245554 2.3115566 -0.8793918 -1.0440785 -1.6450002 0.20889746 -3.0925522 -1.3799039 -0.73283637 0.34394485 1.8893542 1.7472256 -0.4757001 1.9639553 -1.1907433 -0.9232392 -1.0847481 2.375267 1.875504 0.19590425 1.8221195 -0.9406239 0.2349285 0.6729877 -0.08993189 -3.3046803 2.353248 -0.3354024 -0.18607298 1.4687591 -0.0539995 0.5259194 -0.7582357 1.8396281 1.6239969 3.8652706 0.25197208 1.9361708 -0.49707562 -0.2462208 -3.3324103 0.47780898 0.71342653 2.0216124 1.5830259	(2E)-3-methylhex-2-enoic acid is a monounsaturated fatty acid that is (2E)-hexenoic acid in which the hydrogen at position 3 has been replaced by a methyl group. A malodourous component in the sweat of schizophrenics. It is a short-chain fatty acid, a monounsaturated fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a (2E)-hexenoic acid. It is a conjugate acid of a (2E)-3-methylhex-2-enoate.
3059	-1.9380121 4.110471 -3.4754694 -1.9990277 2.0127213 -6.7182617 -6.582723 3.1019862 -1.9131112 1.0945933 3.177745 -5.8514566 -0.52809894 7.4684763 2.237058 -1.1078818 3.50651 0.048774906 -8.025143 5.2584906 -5.3451056 -3.6550944 0.664401 -6.6707444 1.2156073 -1.0154483 0.4791258 3.543045 -0.7167433 -1.9886705 -0.95943475 0.2825007 3.299742 4.497658 -1.0103731 4.3048267 4.432486 1.6764232 -0.37924734 -1.1773247 -2.914468 2.6147223 1.9884436 -5.3381844 -1.6849686 -2.3409302 5.922591 -3.6697562 0.31648874 3.5961785 5.4515634 1.7191405 2.296573 3.5728772 -3.4441967 0.65932614 -2.9988956 -5.6136985 -2.6301243 -1.1309705 -0.5332347 -0.39818913 -1.1935339 0.4591482 -1.3878396 1.7566532 1.1167947 0.8815683 -1.1671262 4.514253 1.8245306 1.7862266 0.0993413 -0.3723036 -2.8828137 -3.0148158 -2.7949255 6.031243 8.705949 5.3391533 3.4757326 -4.027031 0.23444968 -0.8411941 0.61884344 -2.6343584 -0.57425797 -0.560271 8.235353 -2.26376 -3.643757 -7.85365 -0.07330279 -0.17353253 1.3640016 1.0258442 1.8947613 -1.8957676 -6.768277 1.8211025 -0.8316888 -5.001491 -4.6715417 -2.5279927 3.2891326 2.5956466 -1.14571 -1.5225259 0.42174086 0.7498404 -2.9644876 -1.880331 -1.3834677 -2.202421 4.4093637 -4.8662314 1.7161542 1.730714 0.91723347 5.575749 3.4554446 -2.6453493 -5.287414 -1.4223806 5.4329815 -3.0278091 5.221791 5.38379 -1.6182714 0.43420547 5.176141 0.98976254 -8.457606 0.8224304 8.421035 4.8758574 -2.1552095 -4.4738045 2.4376984 4.9939265 -1.7871192 0.06473023 -0.55104256 3.6197414 7.842425 -8.564377 -3.0675614 0.8099403 -5.345634 2.4774451 6.6040196 -5.5082874 -8.893105 2.841085 -1.8932226 -0.12034704 6.474541 1.4550136 -0.7252232 -6.499034 -0.8949432 -1.7403655 -1.7684108 -1.3903995 4.4819956 -4.187311 9.439266 0.7281249 -2.5970035 -2.2516851 -0.850292 -1.8535324 8.404477 -1.7713332 4.684766 -3.1309042 4.92749 0.11557284 -3.4641526 2.2071722 7.9540334 -0.7875502 -6.061019 -2.7110415 5.3763947 -0.17202386 -7.311319 1.8801512 0.26773018 1.7733201 7.587523 -1.8214637 -0.32988358 -2.232993 -5.4470806 -3.296462 3.4187086 -1.005655 -1.8521874 -0.018458083 1.6486404 -5.809662 0.35119075 1.707607 -1.2994434 1.5724972 -0.77788603 -2.5894036 6.534907 2.5682561 -2.3286185 7.606792 2.0221686 1.704721 7.756125 0.92721516 -3.467379 1.8665334 -2.0276864 -3.7872918 2.4757943 -5.9800053 -7.7459316 -2.2043862 -6.6435165 0.057324864 4.6215935 -0.6295364 2.5017762 -3.5614572 3.0840187 10.183718 1.7358435 -3.3249207 -2.4951494 1.287215 -2.2512116 2.4708266 1.2778828 -1.22846 0.5960539 -4.629567 -4.804658 4.3589153 0.11577809 -4.2078624 4.974199 1.6135019 -4.9027543 1.1026055 3.2076797 5.648652 4.530491 -0.6879829 -5.0072846 -0.7472439 3.7490628 -4.9958262 2.8385434 -6.4970813 -2.1147065 -2.7137942 -4.6385193 4.0952263 -8.058223 -2.1431284 0.22489904 -0.11538355 0.25947902 2.5021393 3.8090866 -0.025639966 1.4951648 8.453777 9.820671 -3.768094 2.315142 3.9133325 0.06577119 -0.85984313 -6.9769545 -4.1884875 -2.8750684 5.9533424 2.7040029 -3.1334066 2.1773288 -1.9885241 3.3120227 0.32546094 1.7644602 0.59842086 6.4928493 -2.2216425 1.8721077 -5.9755087 2.682923 0.72766495 2.0566769 5.4483223	Diflunisal is an organofluorine compound comprising salicylic acid having a 2,4-difluorophenyl group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is an organofluorine compound and a monohydroxybenzoic acid. It derives from a salicylic acid and a 1,3-difluorobenzene.
86289480	5.1037426 8.960022 4.0083694 -7.9521503 1.6507202 -8.439866 -4.3615394 7.9705787 -4.341118 4.5490026 9.59688 -8.5415745 1.2191479 -3.7243507 -2.5014248 -6.3431363 -0.44616312 6.211851 -11.855777 0.27583387 -8.230715 -5.016988 -0.6399087 -12.729548 -4.973618 6.3954034 -0.20769195 9.288572 -7.9446054 -8.12395 -0.10390397 -6.4757075 -2.4630337 6.8926816 8.909016 6.4031334 -4.1111 15.543797 -1.5765821 7.669003 -5.495599 -7.384601 -1.5628654 -6.2528386 -12.196416 0.6901171 -0.7562111 3.6508586 -2.0225317 5.987322 11.696215 3.28169 7.1663404 6.8276668 7.702321 -7.8010454 2.324986 -3.2637904 -3.255848 -3.8950963 -1.2019165 -12.372028 2.2487843 14.17955 6.020057 2.0959725 1.4446466 -2.4824293 7.300534 -1.0748478 -0.43621522 0.6776401 -8.343216 6.312331 -3.3951368 0.20808908 -5.243626 6.9541106 1.9995147 2.9750988 -6.93863 -3.993326 -1.1347305 5.9936476 2.2076652 -0.28271735 6.5683317 6.5930676 14.359928 -6.7340226 2.4099603 6.426527 5.8631725 -1.1957004 -1.4090945 0.40158933 7.0118275 -1.5507274 8.153001 6.530197 7.727233 5.2849092 -6.2462068 -1.737779 -12.5633135 3.264451 2.3368301 -1.8234248 3.6759775 11.83398 -6.1073117 2.86324 -9.285078 -1.023218 3.5695817 2.2312713 -2.7044883 2.3280492 7.8995643 8.006545 14.41444 2.3003948 -10.747251 -1.6153185 5.4373264 -17.40684 11.192112 14.077444 3.5022964 9.439015 12.93682 -5.875342 -6.8086815 7.394731 10.558538 -0.88271487 6.4188395 3.8165572 16.642427 2.0851176 -6.5021367 0.17597777 -2.0351486 5.7540584 14.354175 -18.148487 -3.680004 14.342129 -9.20711 2.846684 5.0124555 2.0508747 -10.008836 0.83354485 -4.760228 4.775268 8.913918 13.954985 18.126913 -2.2069943 -13.4274235 2.9927063 -8.317049 -9.078713 8.360434 -1.93903 9.769456 9.881299 -9.956082 8.481934 7.7468567 11.873434 -0.98614657 0.99971527 -3.6563275 -2.0205152 17.517698 7.3749676 -9.670422 -14.487611 1.3734298 2.0068607 -6.637705 1.5734973 7.0042143 4.211756 -1.696919 1.9160701 6.0436983 9.043919 2.7017958 17.093086 -0.9980526 -0.2577412 -2.3958235 -0.48377794 3.875602 7.53885 2.2872226 1.5380914 -11.118184 -2.3199518 5.451553 7.4047008 2.736584 -5.167475 1.6463684 2.100699 1.9670889 5.096875 -5.8347263 -2.3450103 4.817625 -9.283609 -1.017797 -0.06824804 -6.80851 -1.7630455 13.595908 -1.8289464 -4.9050474 5.9164906 -7.7134237 7.0685377 -20.324835 0.8848334 -5.1120186 1.3385655 -8.013982 5.8151946 1.6170337 4.8913774 -6.5055795 -7.3421884 2.4102526 1.3286233 15.797359 -1.5738597 -5.3545165 0.28469187 0.88480544 -1.5127946 4.026261 -4.3510094 5.9701324 2.0131943 2.6966147 -1.1930499 -2.6846588 7.4747705 7.153198 -1.2206967 -1.472039 -0.56874454 2.2548528 -2.2063713 6.586241 -9.515768 -6.2156987 -4.3885255 3.7611318 -6.2443476 0.85981154 -5.912429 8.758983 -1.0836228 -1.1899847 -6.3287535 8.633308 -5.0996313 -4.7541194 -2.5941982 5.296064 1.6231667 4.8348966 13.76324 -3.9551287 -9.001813 7.788664 -2.2880065 -3.2341022 -2.8499663 -5.4741235 -2.3630397 10.595029 3.4343681 3.4407377 -5.0322714 6.4661937 4.37846 12.372116 3.5577836 8.666565 -2.4536526 5.635328 -9.197058 3.1120617 0.641977 5.405014 7.7867365	1,2-dicapryl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dicapryl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dicapryl-sn-glycero-3-phosphate.
45266572	7.8250303 17.842516 7.574686 -8.829904 1.7892723 -25.374516 -2.9453049 17.26834 6.1636615 17.98625 17.217813 -12.584348 -0.4170187 7.07637 6.311306 -12.225759 8.551525 -2.7355065 -33.080692 10.49628 -22.848278 -20.38583 -19.749588 -19.957088 -18.840567 6.813673 6.1248975 22.181532 -9.077136 -17.161137 -3.946283 -3.0848458 3.8657851 16.767138 20.548738 9.205049 5.8045855 20.317108 0.44499665 7.827196 -13.317014 -1.0988457 -2.488288 -9.604828 -18.767284 2.458389 10.001251 -1.198201 -5.317674 8.340785 24.817696 -2.3703542 16.813631 12.367308 21.107481 -3.0248454 3.1282763 -3.158842 -10.172971 -14.144734 8.677143 -13.65376 9.647123 14.792698 -4.74057 0.39369145 9.619124 0.46034947 7.605894 1.6789279 2.359567 9.650729 -23.503696 7.675955 -3.721665 2.391786 -20.193151 7.186091 6.9060206 4.108979 -10.042548 -11.725854 -2.1402543 7.8197155 4.3407106 -3.2943292 12.879639 10.460464 15.285798 -6.9383454 -5.5838385 -0.3213923 7.4704905 4.028455 -9.1890335 1.0022458 16.97297 -1.9872196 6.039826 2.7529893 11.496663 8.4181 -11.217447 -2.3754964 -4.8986254 -3.1308112 -0.12338592 -1.3469718 9.758526 23.21385 -19.447536 -4.5744996 -15.316024 -4.2957773 14.640003 -0.41873476 -2.939746 0.5019156 15.282325 14.865294 20.532778 -3.153353 -22.531004 -1.2355931 9.842925 -25.994045 29.94992 18.390259 -2.8540623 23.53854 14.43642 -1.0853801 -20.83849 20.038511 26.438675 2.837029 8.095853 1.0507426 32.695763 16.524952 -3.814392 -6.408759 4.059231 20.588467 29.396786 -28.759308 -5.157708 27.276924 -24.592243 3.8068771 13.386288 -0.49687666 -26.411 3.62447 -4.328853 5.2196507 19.269842 22.788074 26.111929 -11.039485 -17.694584 4.64447 -21.046463 -14.282689 7.260321 -14.092015 29.030722 15.367795 -21.486319 0.0055313483 8.604168 15.664824 11.604584 -4.7753754 1.4444101 -9.326862 27.2368 14.312581 -0.101474136 -7.1412954 4.404491 -1.5600717 -9.933379 -2.8794162 12.583173 0.6766429 -5.876104 -1.2726855 3.1509347 0.19626155 17.317411 16.639017 4.1150775 -3.3590167 -7.068651 7.1845613 6.0050716 -3.698236 -2.6685379 -0.7539777 -11.271883 -11.672585 13.04337 20.504019 1.0201936 3.0241575 4.387519 -4.104453 14.286703 14.246719 1.7659901 3.9780262 -0.3752956 1.7454569 1.5661103 11.260693 -5.624149 6.772515 15.519366 1.2657474 -1.1344501 -7.072369 -10.956395 8.97441 -20.28631 -11.315376 -4.4303064 2.1314008 1.2399303 -1.9669516 -0.23596062 14.869394 -6.6467667 -7.7694693 2.6991246 2.539749 19.767282 -6.706874 -3.8122654 -6.648592 8.896016 1.2308908 -2.6148322 -8.461947 13.139557 -0.6946243 3.327719 -5.2482142 -6.197596 -0.8392855 16.033964 9.852335 7.059706 1.9453901 -3.8231792 7.5452976 6.3768363 -21.190252 -5.0189095 -4.4081373 -1.0609586 -9.711562 -3.3270962 -4.1115236 6.4163237 -2.2878017 6.6712737 4.6852427 12.096107 -6.72666 -2.0854475 6.6884475 17.167181 3.471505 24.634174 4.534923 -1.5720441 -12.416102 -1.2283483 2.5081341 -2.376852 -4.8359747 -12.963402 -2.0842345 15.474467 -11.171517 -0.96996 -8.675317 10.892862 -2.5151591 22.431639 1.4697601 17.43659 -7.4807706 2.8650045 -20.303677 -3.0871313 12.527273 9.823511 8.684429	3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA(5-) is pentaanion of 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA.
446373	1.5611198 3.1565235 -0.8746786 -19.77837 -0.68982184 -8.839499 -1.185379 8.383986 -8.508986 4.469599 4.5302024 -24.60333 -0.61398 4.5325904 -4.0040936 -8.009179 -7.3926663 -1.9014586 -13.1572275 2.2847474 -17.782356 -6.8008847 -8.069743 -20.103523 -9.579692 7.232353 2.8130789 23.498722 -10.972822 -9.983945 2.430679 -6.425764 -8.618589 11.966635 17.870644 10.429428 -8.218898 12.15107 -11.291377 8.212265 1.0749109 -13.645987 -3.7399812 -8.291515 -20.87574 -2.3136923 -1.2691015 7.0968013 1.6174533 16.291592 8.573325 0.6114057 5.520535 6.498861 7.0383058 -9.832519 6.2860584 -1.0889547 0.00019651651 -7.770702 -6.9993625 -21.708015 12.023793 24.999496 2.7900715 6.6047435 7.241375 -1.2473754 3.8484855 -2.1639462 -2.135435 6.108641 -14.643837 5.6195025 -8.476355 1.0807544 -7.128589 15.900288 4.5990906 9.708355 -13.723139 5.1938124 -0.78736943 10.079539 4.583341 -7.4010816 11.306668 4.8404794 30.248444 -5.4518003 -1.8484727 3.3199008 4.3203692 -4.764546 -0.38165975 8.236112 -3.7186942 3.915562 1.3826193 11.957919 6.3536534 8.892285 -7.2180824 -5.507876 -10.19305 5.641713 -5.7589326 4.7924876 -1.3633188 16.86908 -11.99352 -3.4298878 -18.647005 -0.18158633 0.18261622 -3.5652332 -1.3978345 8.090978 8.177059 19.623571 16.161598 9.929837 -10.698868 5.31492 -1.0409994 -22.65399 18.359005 23.466534 -4.184961 2.4912646 25.730507 -10.292225 -13.129032 8.526384 6.8818083 -4.9766164 -1.8648024 7.805836 28.153961 -5.502643 -14.95957 1.417762 -0.8303179 9.636883 12.816129 -28.588211 -5.4488597 11.960057 -13.408116 2.4744232 -1.5355163 -3.7963116 -17.477966 12.368936 0.39805278 -4.113474 7.113087 16.766598 18.696114 -0.49546534 -11.926841 2.8115916 -7.2941747 -17.450033 3.5055692 -0.76712143 11.179773 10.830691 -8.384484 6.436232 3.8098075 19.06983 -6.3642836 2.511102 -8.28729 -12.018367 20.46129 14.61089 -25.00726 -31.186573 6.686677 2.1113396 -5.4721675 4.6120663 12.973917 10.478646 -1.8301456 8.131776 8.49504 18.7471 5.468382 23.945612 -7.914019 -8.399854 0.6217697 -2.6713305 0.03014744 9.48662 6.467726 4.0583754 -7.3259273 2.8261316 7.249027 12.112872 2.5123122 -9.718885 2.8111296 -1.63213 4.6606727 3.4116566 -3.865681 -7.026326 -4.8423634 -11.227499 -7.495784 1.9514022 -5.5263963 3.2140362 13.53367 -3.3643777 -5.39191 3.687863 -8.865975 5.566377 -30.17555 2.088196 -9.770632 5.6299615 -10.127403 13.960312 4.223214 4.0312 -9.826838 -10.876507 12.401792 -2.801638 16.273748 -0.73372763 -4.393493 -1.5032203 -6.08898 4.3448167 8.000835 -5.986888 9.668597 6.1116476 -3.092772 -6.223635 -8.891426 4.275028 8.207609 0.16814841 4.1743455 5.967581 -1.2237642 -5.8527884 7.6448107 -7.365631 -5.373223 4.093296 2.8735654 -4.4438424 -2.0958393 -0.18988144 15.239958 7.894683 4.957099 -2.0293949 9.394788 -5.7346907 -3.5263062 -11.671838 -0.35297167 0.8644594 15.950977 10.503399 2.162664 0.06051117 7.3339024 -6.076655 -12.962814 1.624286 -5.5090203 2.2864585 17.266672 2.9002447 -6.3244686 -2.8449256 10.498713 6.7280493 13.038377 9.055197 12.650073 -11.660639 -2.663787 -22.570765 1.6688997 2.2766771 2.5128543 8.346899	2,3-di-O-phytanyl-sn-glycerol is a dialkylglycerol that is glycerol alkylated at positions 1 and 2 by phytanyl groups with (R)-configuration at position 2.
135398570	0.9289903 10.14163 -3.8769696 1.1877015 1.9544356 -11.482569 -7.3832192 4.866969 7.808358 3.016328 5.475624 -9.028827 -4.401241 14.231526 2.683094 -3.5711062 2.816828 -0.8540878 -17.777382 5.515644 -5.979633 -6.9567714 -14.510838 -2.91516 -7.469391 1.9458557 -2.8801432 4.6031203 3.261427 -6.02382 4.5452724 -1.5771598 5.1473126 7.509796 13.143431 -0.55042875 0.9954128 4.856045 1.9628366 -7.2258334 -5.101132 0.5495125 -0.05584225 -0.28841603 -6.314607 -1.1795374 3.998417 0.82833254 -1.1863611 4.5852017 8.971988 -4.686107 5.103003 6.228231 5.474337 -1.9425726 -1.9337504 -1.2582488 -5.989595 -2.0553331 2.2917702 -3.6181948 2.0745609 6.224195 -5.479629 -1.4897003 2.9052608 6.309878 -0.48818436 -1.8332044 1.8407905 -0.86986506 -4.740697 -1.0229712 -0.31105596 1.57153 -6.4798274 6.228525 4.664046 2.9581754 -4.111753 -7.154692 3.546721 6.2913046 -3.649583 -1.4247329 6.947717 1.1461694 3.791572 -5.8848276 -1.229918 -2.721259 1.6705296 -2.0291083 -6.463645 -1.3312284 3.2672262 -2.8301044 -0.8892697 -1.7340255 2.646038 0.23625474 -11.196302 -0.14889592 9.193945 1.3386761 5.130151 2.6427226 0.41689318 3.8715987 -4.4668283 -0.15416756 0.7870669 -3.5045254 13.180244 -4.7485995 -1.3393466 0.4873814 12.610461 8.008466 7.4670496 -0.028722927 -13.252626 -2.9353104 8.20385 -8.770556 14.052485 3.7276282 -3.757654 7.157093 -0.36668736 3.4569225 -9.877948 6.904294 17.815239 1.7809356 7.070929 -0.22962743 10.010023 11.059806 5.203959 -5.250478 6.8376546 8.071886 8.669809 1.7738355 -3.5237129 12.637012 -11.943119 -2.579448 6.7125163 1.8237712 -13.297072 -0.70616347 -0.09524967 0.03193772 11.38211 5.0303473 4.6379623 -5.878374 -5.0388947 -1.808259 -10.652018 -2.4495602 4.128596 -7.865712 17.003904 5.243808 -5.0844626 -3.6929874 0.6279111 -1.9944139 7.9625497 -6.761154 1.3798987 -0.9079567 5.083864 0.5764388 3.763481 6.115361 -4.966759 -0.26809648 -2.16701 -2.8730392 5.8342595 -3.3345554 0.766679 -3.8960779 3.8928685 -5.6163263 10.033992 -1.4664534 -2.9622872 1.0771165 -5.273535 4.0120435 -1.2305994 -4.5497627 1.4565287 -1.1025574 2.9608145 -3.0157094 3.0095096 8.78017 5.130378 1.439819 3.3131788 -6.667263 5.3177757 3.0458455 3.477275 2.7808893 -0.8216231 3.913032 0.5145555 7.1230597 4.0999007 4.652359 -0.8059689 -4.626917 -0.04477544 -15.754013 -4.3441715 1.2172478 -4.0647216 -6.872759 -2.7888966 -7.9769135 2.3366761 -3.57821 -2.1719456 1.9604489 1.3533287 4.7909594 -0.8217857 -0.0059491973 5.4192166 1.7800766 -1.2998492 -2.082379 2.6352432 -10.844324 -8.927171 -0.064575136 3.2088513 -1.8303306 5.454279 -3.2798786 -3.3892138 -3.7235694 9.667018 3.735582 3.5924592 5.830406 2.5204458 6.6254582 2.0462265 -11.460485 -5.4079323 -3.3469179 -4.2411113 -2.6944463 -2.8343022 3.8566718 -3.4120157 -3.1718576 1.5295767 1.5683061 4.1976614 1.6928816 1.2227898 2.5607436 3.3628323 0.97641873 12.304826 2.26344 6.542928 -0.8196609 -2.395292 2.2486506 -0.04657293 -5.5423007 -0.4325084 2.3397439 4.1125426 -7.063574 -7.7581635 -5.6511 3.5806332 -2.3019564 1.7201691 -2.0343776 10.917053 -4.143216 1.7719018 -7.3840632 -0.40338913 -2.6665328 0.66446185 0.7876064	3',5'-cyclic GMP is a 3',5'-cyclic purine nucleotide in which the purine nucleobase is specified as guanidine. It has a role as a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a guanyl ribonucleotide and a 3',5'-cyclic purine nucleotide. It is a conjugate acid of a 3',5'-cyclic GMP(1-).
126961147	3.0459552 16.054468 -2.0974936 -5.925916 -3.3119767 -8.461039 -11.301138 7.511393 -1.3060896 5.475642 14.433355 -14.369359 -1.2192394 16.953419 1.9839189 -5.732767 2.5958395 1.4321612 -19.45516 5.9945307 -9.71548 -7.909213 -5.405668 -7.0143027 -8.7827215 2.4881604 0.053682648 8.595484 -5.0636587 -10.373377 0.33387253 -1.9979957 1.1524448 9.240634 8.394319 9.001678 1.8379444 4.982759 -3.213187 -0.035450906 -3.821544 0.07997838 -2.317233 -6.8026524 -4.910675 4.643002 9.910356 -2.2038112 -1.1903093 2.7347617 11.798048 -0.84522444 5.47616 7.2758574 3.485262 -1.4334207 -0.9314435 -4.4134245 -7.5548525 -2.8753424 -0.4740566 -5.7595425 2.7178903 5.200576 -2.6894786 -1.639017 3.8398466 3.2690253 -1.3450127 0.8135484 3.7834337 3.4044266 -7.6474104 -2.2187922 -5.5369873 1.5825026 -8.037882 7.801649 9.162178 8.739251 -1.53565 -9.152015 3.6713037 1.5964937 -2.5767784 -1.6524403 4.930238 5.1098266 10.843996 -5.8693395 -5.3178787 -6.42939 1.6914449 -2.7615218 -0.47318006 8.310257 4.0491805 0.6451142 -2.4837215 3.7515497 2.3686607 -5.3399954 -9.823674 -4.704471 1.0104041 -5.0235195 -0.62448686 2.0373487 1.7036444 4.2754188 -6.2369947 -6.200701 -7.3683796 -4.9941764 12.519424 -2.5887368 -0.57766587 1.3007777 6.3635883 8.957686 9.484773 -1.1620297 -15.3087225 -1.185896 8.419173 -8.0941725 14.373246 10.907596 -1.8215228 4.8231297 7.062989 2.4777377 -13.166938 2.1767347 15.491587 1.7520435 3.5441542 -3.102705 12.000686 8.06293 -3.2958534 -4.0405188 -4.532735 8.340971 12.074614 -9.253778 -3.340752 9.538461 -7.627285 0.14223233 9.141479 0.64777434 -20.27644 -0.50806224 -0.3435262 -0.06166409 8.326344 7.233901 4.9014354 -8.043054 -2.9787352 1.660547 -9.937302 -5.2693224 7.8891997 -7.340452 12.269221 2.7443888 -2.3495045 1.9857358 1.192308 2.4869428 8.668653 -6.5775647 -1.0122142 -1.6011423 10.109027 5.26864 2.5561564 -1.912528 1.2029791 -2.2963324 -6.2429543 -1.5879313 4.156245 -3.5590043 -1.6834476 5.0490556 2.7465258 0.46926266 8.454997 5.2600107 -1.199793 -2.559789 -3.6415303 0.32169628 -1.0381863 -3.8314388 -3.2325428 -3.2449074 0.7111622 -4.545731 2.5777802 4.6539073 3.1080782 5.4418697 -1.245451 -3.0755434 11.3875 3.22126 2.6414719 6.683825 4.689029 8.340206 1.93501 3.2286906 1.4753988 7.1883974 2.8613951 -2.4624493 -0.7604241 -13.185117 -6.274551 0.5139885 -11.068924 -2.4070861 6.0004673 -7.714189 -0.69681555 -3.5680876 -0.7295113 9.705856 1.4368165 -3.2841816 1.5775183 -4.2589 3.4332857 -0.3917413 2.7896981 -1.9104035 2.678571 -9.690483 -4.069982 -4.210648 8.364286 1.0956856 1.9669338 4.2996044 -0.37310547 4.009523 6.5812693 4.384864 7.8984356 3.14418 -3.9454224 -2.0175922 3.836929 -6.436428 -0.3822551 -5.920333 4.294209 -4.778851 -6.0358486 4.2946362 -5.0930176 2.8914413 -0.5756671 -0.36267367 4.005284 1.2193921 3.934792 1.1984648 0.36490884 3.7682824 15.948438 2.6608057 6.7604556 -3.599008 0.7254543 0.09075941 -2.0758696 -6.3705773 -4.152462 6.16685 9.87722 -3.6577315 0.48083422 -0.71465874 5.6214685 0.16120094 2.8804805 0.97505695 10.480856 -10.347245 1.6137736 -5.9003425 -3.9565413 5.8921914 1.7721505 3.5569987	8-formyl-8-demethylriboflavin 5'-phosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and 3-imido groups of 8-formyl-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-formyl-8-demethylriboflavin 5'-phosphate.
17756768	0.6862402 13.107053 -0.538028 1.2673717 2.3249226 -20.34786 0.9144718 7.1138115 11.061483 4.428 5.3163486 -7.3527017 -5.7517056 13.64347 3.0633848 -2.1524558 6.9268675 -2.7735364 -25.272259 13.51971 -9.980692 -13.576458 -13.222937 -5.041941 -11.259184 0.028822653 -0.12458363 9.545443 -0.83753234 -7.6919947 1.2856861 -0.33190268 4.991704 9.645378 18.574282 3.161871 2.0652182 8.191591 -1.1518193 -3.0760353 -9.165387 5.454725 -2.1124816 -3.054349 -8.643529 0.2539711 4.610222 2.3651495 -1.2415991 11.536563 13.496701 -4.0837693 7.9290514 4.0390563 12.28554 -2.6669369 -4.6236205 1.5365442 -8.456864 -3.3571563 3.3427138 -4.80536 5.0585938 9.023123 -7.006442 2.1710272 3.3288407 5.4601994 4.531392 -6.4324245 2.5710454 6.147166 -12.323632 5.9435186 -0.049739897 -2.2292085 -16.733465 12.126096 2.7499955 5.1952543 -7.38973 -9.90974 -0.46636125 3.2929025 -0.7773235 -3.1364322 9.907792 2.7046373 9.242104 -7.305178 -2.6406617 -2.3640568 3.010083 3.0296535 -6.709873 -1.7904005 9.485583 -2.031379 2.5899346 -2.825919 7.523602 2.301122 -14.379676 -2.365311 8.447147 0.3257391 2.1407697 -1.9003763 2.689771 9.498104 -10.940933 -1.6547079 -1.2759315 -1.7756686 15.3537035 -6.370354 -2.045963 1.8872293 11.323709 7.595615 11.126219 0.9443519 -17.788855 -3.9980733 8.591612 -17.915205 19.784758 10.015557 -7.392108 11.7331705 3.633945 4.2927585 -14.923978 14.4613905 23.311127 2.1178749 10.63589 -1.8100415 15.26148 16.197773 0.26323667 -2.5415144 2.984496 7.4641886 21.33507 -6.424857 -5.158757 19.898539 -14.447323 1.0233865 12.571637 2.654231 -17.49455 0.88145643 -1.320075 5.660684 18.122038 9.895678 15.271973 -8.64883 -13.331273 1.0716068 -16.349623 -1.9294236 5.7141304 -7.5284524 27.448326 7.7462907 -11.559153 -4.9240913 7.61076 9.573088 10.3190365 -5.45622 -1.5591137 -2.9418468 14.683276 6.775287 1.9762398 3.5566564 -6.9855742 0.057149112 -8.762081 -0.7886644 5.760909 -4.668105 3.289806 -7.5521584 1.613176 -6.09708 10.502808 5.514045 5.066346 1.6170923 -3.1850965 8.470694 4.1653075 -2.9140947 -3.5197105 0.23776926 -4.376147 -6.0132174 8.101743 13.346814 7.702068 4.623142 0.23400916 -2.2759104 5.262649 9.240067 4.3422456 -0.33702272 -4.8230553 1.2618232 -3.0212011 6.7293353 0.60924727 3.5821726 5.1555533 -5.7668877 -4.2468724 -8.816503 -4.6335273 5.5156813 -4.7968354 -9.6781 -7.9655623 -0.6981778 2.3703156 -2.2679338 -0.06608507 5.126631 0.8010969 4.1521063 -5.1102037 -1.9286864 10.125631 -1.6475986 -8.822808 -5.1686864 -0.13840511 -5.3511286 -4.3809886 -2.969007 9.233578 -0.12993467 1.1834561 -5.333986 -2.302866 -1.9129381 7.0925174 5.006016 0.4397313 4.8620386 2.6531293 8.829237 0.63813114 -16.307793 -5.1955414 3.2097163 -6.4843135 -3.7151546 -2.461858 -1.1902145 -0.0694949 -5.113574 5.938074 2.4347932 5.788603 0.094147265 2.0213523 1.8039317 3.5849917 -3.7599716 14.886038 10.680531 1.7027801 -8.248592 2.6658728 5.3924246 0.39873576 -7.870519 -4.7095613 2.1876662 7.660248 -11.24283 -4.067254 -7.0565434 9.164684 1.6387513 1.9647152 -7.9395037 15.846104 -4.900358 2.1809013 -10.44356 -5.0815864 -1.6078948 4.970135 5.4846253	UDP-4-deoxy-4-formamido-beta-L-arabinopyranose is an UDP-amino sugar. It has a role as an Escherichia coli metabolite. It derives from an UDP-4-amino-4-deoxy-beta-L-arabinopyranose. It is a conjugate acid of an UDP-4-deoxy-4-formamido-beta-L-arabinopyranose(2-).
11272944	-4.5497236 5.4649253 -1.6460781 -2.5048494 0.28959417 -20.439053 -4.4867396 3.550069 6.2099776 2.4898517 8.87689 -11.518442 -4.5496044 15.916177 11.977518 -1.9727173 7.8213377 -3.0256429 -24.539293 11.923081 -9.2828455 -12.872267 -2.7648969 -9.151878 -0.84530056 -0.76017934 -0.8374423 11.351041 -5.40877 -2.7755814 -1.6698778 -0.8049736 6.659292 10.403405 7.4628744 6.334291 -1.834319 6.7585754 2.595235 -2.7844396 -6.2207603 3.658902 -1.3968309 -5.7242317 0.51743245 -1.9941945 10.340671 -3.5194323 1.2406834 18.665796 9.18624 0.51267606 8.215709 6.7221007 3.6889386 5.557251 -11.977246 0.25319603 -5.500216 -3.4302871 -0.40460366 -6.8736134 -2.5533383 3.62032 -5.762608 -0.5780163 3.9030137 5.139202 -0.4631622 3.610899 6.3214054 -1.1700468 -3.73982 2.1822655 -4.008682 -10.063302 -16.18972 18.322163 10.461499 11.850685 -1.6393627 -9.854421 -1.3019499 2.1233802 3.6462033 -3.3232582 -0.8624631 0.1724567 14.007862 -5.608254 -2.0477207 -8.550891 -3.3156285 2.361195 2.2191234 -0.9566927 7.621003 0.17728463 -5.5653276 -0.6168071 1.5649585 -8.484692 -14.687623 -1.310287 10.31774 3.3204944 -3.4110034 -5.4010754 3.7771153 -1.2284322 -11.669023 0.96960956 -0.038624927 -1.1919404 13.817439 -8.433685 -0.7752806 0.7537163 7.344381 13.517161 9.97745 2.2695272 -11.781263 -8.53082 12.2155075 -13.88009 13.044236 8.353599 -12.180397 5.20927 2.3540366 2.199073 -12.3760395 7.086136 20.750355 9.060481 1.8625044 -6.681697 11.052942 14.152351 -8.249386 -4.073963 -0.62001944 7.2911634 22.742144 -10.21135 -5.7652154 7.307505 -10.625826 0.42248404 14.422569 -4.139455 -15.848962 1.8652028 -5.236641 7.3395157 15.041097 4.075837 6.418442 -9.759199 -10.762798 2.1726048 -5.631852 -2.457473 12.222643 -5.593399 25.318504 7.584608 -8.396765 -6.3298235 5.1739736 8.217588 11.320332 -3.29061 0.28748545 0.75257814 11.781958 7.425315 -5.684575 3.6743731 0.2128731 0.14412966 -16.222372 -3.3105266 5.067883 -2.4335222 -5.212997 1.1671218 1.8751011 2.0273814 10.20656 2.7494497 4.340961 5.1165977 -8.3357525 0.5464838 7.695633 -1.6831648 -2.831022 -3.1933475 -0.37108427 -12.161467 6.865733 10.414476 -0.031421468 0.4304474 -2.0028672 -0.67418694 5.890926 7.2321296 -3.334178 5.4700933 -4.2731133 -1.4785231 4.051151 4.5908074 -2.673536 3.7269566 -0.37814045 -7.086711 -1.0508784 -10.024433 -7.821511 2.024989 -8.006995 -7.923065 4.7686243 0.48045018 5.2314787 -3.8753893 5.4299684 13.422268 4.4466434 -0.5707993 -6.047575 -0.15333903 3.94671 1.3598824 -8.013023 -6.090775 -0.55332094 -8.751128 -7.653768 0.42854565 5.101605 -1.620528 6.925916 -4.5840354 -4.6312656 0.1262388 3.1660473 9.344732 1.3301516 3.542038 -3.1101322 2.9185777 3.8001735 -14.472939 0.16566128 -4.707141 -2.2137861 -7.9684086 -3.425481 5.6138415 -8.897012 -3.5513086 1.9614298 3.1754858 4.6238103 6.575489 5.599361 -3.832189 -0.42790672 15.822826 17.365042 3.5613399 4.805373 1.4386562 6.5609193 -0.22040886 -11.038801 -8.98179 -4.1068087 8.266122 12.863496 -11.368548 2.411651 -2.0189433 15.131916 4.6692915 5.181776 -4.639062 15.803863 -3.8124614 3.1251607 -10.368257 1.3736161 -6.311639 8.466992 5.1488433	Theograndin II is a glycosyloxyflavone and a monosaccharide sulfate that is the 8-O-beta-D-glucuronopyranoside-3''-O-sulfate derivative of hypolaetin. It has been isolated from the seeds of Theobroma grandiflorum and has been shown to exhibit antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a glucosiduronic acid, a glycosyloxyflavone and a monosaccharide sulfate. It derives from a hypolaetin.
24771788	3.0651 3.0067 -2.9253154 -1.3278835 -3.1145186 -1.4926316 -6.293603 0.71988106 0.9595934 4.851572 3.0334177 -4.6299167 -0.41552052 10.462002 2.7733133 0.29680714 5.8202176 -2.0527344 -5.2914076 3.7577808 -4.5844502 -7.298716 -6.4437485 -0.75765294 -4.968704 1.7583115 -0.04602211 9.759456 -1.2749608 -5.1376443 1.1068537 -0.22784919 -1.5137274 4.637864 6.470789 1.0201714 -0.13380368 2.2521226 -5.89665 0.644683 -3.7746122 2.667675 9.94573 -0.4318404 -1.969662 -3.3867393 2.9807231 -1.6081464 -0.6257999 3.3636332 4.894246 -4.18884 3.8773303 -0.20813347 1.030858 4.1456256 1.5929484 3.0940516 -0.7392299 -0.8044807 4.6482115 -4.735166 -1.9499437 6.770445 -2.485691 -2.6608102 1.8683059 3.0860083 -0.52639925 -1.0826563 -1.9780133 3.026398 -3.9528213 -2.4928796 2.5212486 -2.682834 -0.31199375 5.627409 3.5441701 4.3018084 -1.8104266 -0.84829676 1.1767002 5.30418 2.004887 -4.42103 2.523484 -4.021867 8.891149 -3.8118274 -0.37108487 -1.2387908 -1.1975161 0.85625696 -0.82596344 4.51762 -0.54845285 2.0931077 -4.838885 -1.152923 -0.16173051 -7.443765 -4.457665 0.08198355 4.55217 1.5764271 -4.0748234 -4.346049 -2.0325823 3.5614216 -4.935197 0.8736775 -0.23096548 -0.7445762 3.6999087 -3.1320028 0.23217098 -1.4245962 3.8816452 5.429853 1.9121903 1.6634327 -1.5427322 0.18680498 4.868203 -7.4960003 5.9698787 1.6701869 -2.3618953 5.5520372 4.2095265 1.0722935 -5.9790354 -0.041079402 6.1935782 1.9973774 1.3275094 2.4937189 5.0620313 5.585626 -3.3854966 -0.50294286 -1.126404 3.10794 1.5283906 -4.996438 -3.2595985 2.6330273 -4.2274504 0.13647509 -2.427677 -3.7197812 -6.361349 2.3075285 2.5563753 -2.5492008 3.1640892 3.7453086 3.0585115 -3.4071915 -2.9272723 1.2499663 -3.6404643 -3.2648103 -5.1359673 -0.50118434 3.3447294 1.0762333 -2.217496 -2.8068154 -0.17411695 2.9106987 0.399412 0.5595577 -1.633671 -1.8190513 -2.1298268 5.3473945 -0.39054492 0.9414867 -0.22669667 3.2819417 -3.5439677 -1.9785024 3.501018 -1.1956091 -4.319966 2.2549534 0.93268967 2.0833983 4.5827847 3.3197505 1.8977726 -3.3571594 1.2988148 0.15869685 2.8209622 -0.89031243 0.91437197 2.3008006 2.705908 -2.0743067 4.0866003 6.0001407 0.8913349 3.192117 2.7266693 -2.323716 2.160488 3.5648255 2.2793868 0.2840464 -3.6787748 -2.690604 1.0692643 1.8963068 0.4802272 -0.42556655 -1.7400216 -0.61583495 4.1212974 -4.090951 -2.0264227 -0.815637 -0.3897449 -5.595878 -0.4444803 0.25893697 0.54216784 2.6341379 -0.6136379 0.30360258 4.0806885 -4.2953286 3.5181003 1.347458 2.0733416 0.36464265 1.2544994 -6.005739 -3.8130524 -0.88910556 -2.3874178 1.1112517 -2.5363743 -0.60206866 0.42584813 3.4925344 -1.7867018 -4.0371733 1.2880346 3.285113 -0.078903235 0.83337027 -1.0661532 4.295341 4.489949 -2.3493886 1.6506859 -0.5006389 -4.2455497 0.9810256 -5.283218 -0.38416672 -5.199803 -2.6761642 2.5712855 -0.32176426 2.3875177 -0.2761548 1.2127941 -1.0097455 -3.0462632 6.150765 2.984138 -4.1604047 0.54843426 2.1189013 -0.9833306 -4.0186386 -7.953885 -0.81315655 -0.62317973 1.8603259 1.7729074 -5.0878763 -7.1808753 1.9354525 5.0189505 2.3184798 2.7862816 0.36324108 8.601911 0.76724696 -3.0727575 -8.412706 0.95609456 -1.3565311 -0.46741787 4.6921387	1-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol is a secondary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
52952525	5.6605086 21.634546 2.365751 -7.5395365 -2.2908976 -35.45669 -8.999153 3.8794162 9.810936 13.52901 11.268723 -17.955406 -16.472494 22.329758 7.9192605 -7.3991976 18.76452 -9.215002 -54.931625 22.322756 -19.626085 -31.476303 -25.118233 -15.078093 -25.494507 8.681144 2.4516406 30.04089 -0.5047683 -19.035692 9.282139 -7.979538 0.6364734 22.876144 47.063324 -3.1238587 -7.4890366 26.39791 -0.95525867 2.0314837 -26.474806 6.957449 4.3559175 -3.8542259 -12.3746805 -9.1067915 1.481305 5.547479 -1.1404432 41.728836 24.535057 -4.065778 18.137411 2.1139116 27.840052 2.8193588 -8.948693 15.335676 -11.1005125 1.5287976 7.796571 -22.884665 -3.33796 28.380919 -6.422821 5.335051 8.117197 13.177655 7.8853908 -17.605715 -4.0024395 6.5687475 -26.528278 10.957609 2.6033053 -14.692879 -36.609833 37.490524 3.4952514 16.845882 -30.355474 -11.473571 -5.619579 18.106153 12.145436 -12.708821 13.425644 -5.199374 33.688236 -17.289038 -1.896739 0.2715528 -0.7483232 7.357769 -9.345519 -3.0271502 11.423589 2.570751 3.3168259 -6.0158334 18.64082 -12.538365 -31.26988 -0.32094854 16.211052 18.090782 -4.231169 -10.358218 -2.885712 17.18363 -16.049253 11.23251 0.3627443 -4.8392196 32.684166 -20.311672 -4.752475 13.787605 29.576418 23.237331 20.868286 10.018467 -23.05592 -12.386014 21.693436 -55.7357 46.43475 19.575293 -20.693785 22.234535 12.401228 3.0179632 -39.32612 40.4413 51.560707 10.718422 13.204208 -4.467525 30.963161 33.4346 -14.904305 -0.47192645 1.6907082 13.831074 41.951572 -22.60298 -20.050632 38.614613 -28.595913 4.7801614 13.69438 5.873601 -28.91107 11.297982 -5.305796 4.5657296 36.03243 21.095453 43.671032 -19.433157 -42.981346 6.757492 -21.794245 -10.7194805 10.09207 -7.546882 62.14842 30.826237 -27.863892 -2.5110235 12.850226 30.96286 11.966009 4.795199 -13.174755 -1.1284742 21.71261 27.359259 -17.743223 -11.233388 -13.464186 5.61646 -30.96994 1.3856103 8.532952 -6.852453 -1.9067091 -10.770662 6.991006 5.3984556 16.075092 22.762854 8.5113125 8.831379 1.9728718 7.2825623 10.531894 2.1790087 8.482876 10.538416 2.2407157 -7.5764923 14.554714 38.014896 12.412495 -1.9599065 -0.13221169 0.88490975 2.453741 20.64045 1.3372173 -11.319498 -8.698065 -17.359388 -5.229328 16.192757 -1.4066927 -9.302797 6.996694 -10.500402 -1.4300239 -6.0292997 -9.887453 13.654083 -23.677668 -15.8905735 -23.226194 2.5176668 3.8775167 12.5413885 2.0310588 7.2227163 8.140701 -0.76796085 -4.2155023 5.931422 25.40961 -2.701961 -27.406086 -17.7538 -12.705304 -10.644943 -8.546413 -2.5154605 12.998003 4.6997013 10.176102 -12.851722 -14.073572 -8.172208 17.737923 11.391153 -9.770989 13.41925 9.439957 18.472193 9.985607 -33.25547 -15.727465 1.2801706 -20.478886 -7.7209244 -6.0724297 -5.009078 -0.040107615 -5.9958615 7.6840234 0.6970432 29.892744 4.937304 1.2763553 -12.00189 5.8047013 8.490827 33.126892 17.512714 -5.253111 -12.405038 10.890053 2.2964797 -18.17758 -12.790016 -3.6048691 11.8378725 20.777132 -15.64074 -11.543956 -20.103376 29.928404 11.599918 13.1730175 -5.3773417 38.236603 -4.3531475 6.1152897 -39.053158 1.6979235 -13.253871 6.1361647 16.905294	Pescaprein XXVIII is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and an octanoate ester. It derives from a (S)-2-methylbutyric acid, a trans-cinnamic acid and a jalapinolic acid.
70679092	2.3994904 11.007463 5.135182 -15.437203 3.6225598 -19.298985 -4.501849 10.501803 -5.1769586 6.357189 9.165078 -20.541027 -3.7659247 -2.220836 -1.98125 -7.9832153 -3.4188688 4.5778723 -27.514093 3.6811614 -15.762603 -14.592679 -5.384871 -27.40362 -9.047465 16.719051 3.0019886 17.10628 -10.236272 -13.571991 4.2405634 -10.545309 -1.3461362 15.640878 20.302864 11.939257 -12.9262495 29.307266 -6.08242 14.237662 -9.944729 -17.036695 -2.6758337 -3.5043347 -20.583473 -1.0312275 -5.4094195 10.263478 -1.50664 23.229149 16.172787 6.219867 14.601432 9.946304 16.083393 -12.55522 3.9226801 2.756569 -0.24877302 -7.270436 -3.034975 -25.118 6.1887035 26.041718 8.3246765 0.7142904 1.6907645 -0.023571372 2.621852 -6.835846 -0.96386164 0.90004706 -13.03574 12.728347 -5.4425263 -2.1440413 -8.878141 14.978265 1.3557217 5.4512477 -17.464073 -6.741444 -1.1807415 14.495685 7.3468614 -3.928397 12.440143 7.71428 27.2817 -11.739806 3.4336567 9.839946 9.146271 -1.5419757 2.5129461 -1.4159311 4.6480045 2.907092 7.3965154 14.643483 14.170064 9.516988 -14.804565 -2.3558023 -10.206488 9.324932 0.570803 7.140197 6.48071 18.068573 -12.32219 10.535014 -13.426437 -3.956977 9.539188 -7.6501875 -5.240519 10.079247 15.436964 22.172583 24.661486 10.778498 -20.458286 -1.2685696 8.388397 -33.897842 19.762175 25.108826 -3.6616356 13.22228 22.540714 -10.143756 -12.378116 14.22312 21.10621 -4.827051 9.303217 4.02016 32.513866 1.6839813 -17.37456 1.5784663 3.3378327 11.982371 30.285004 -31.839697 -12.868523 25.887064 -20.643148 3.178405 10.360045 0.15116873 -17.291138 9.031946 -9.670284 8.528947 18.028364 23.384214 34.627823 -3.346962 -24.642967 4.11375 -14.1864195 -16.072847 16.176235 2.4467227 24.124584 18.387997 -11.2398815 13.526911 9.123611 22.388704 0.1927647 -1.2184772 -7.253785 -2.4125726 31.29984 17.303505 -27.56521 -29.392164 -1.8637247 3.2272449 -13.384751 4.7140727 14.911711 7.647376 -1.2701098 -1.7048223 12.267092 18.928709 8.43132 25.951044 -5.93069 -0.40673923 -0.4931138 5.4404306 1.2675112 14.832584 10.810834 2.7174401 -11.809895 -1.153396 9.413733 12.631629 5.913179 -16.102812 -0.06596021 1.4430754 0.61159533 3.8805885 -4.109665 -4.5164866 4.7065735 -17.44429 -3.6014616 3.8644114 -15.429661 -1.2588499 18.309734 -10.422259 -7.568214 8.933972 -8.675548 11.859147 -35.499702 -0.41865933 -13.573667 2.501933 -12.620057 18.307909 -0.47866482 4.686635 -11.230477 -7.1831126 2.5159774 -1.0793906 24.842966 2.039899 -13.581313 0.010045782 -4.0936055 -6.969944 6.723632 -6.1349382 13.225563 8.805058 3.8104792 -9.151486 -8.748646 13.155319 13.022703 0.16632749 -4.1629844 8.823487 4.954165 -2.7482898 11.118362 -19.736568 -15.817055 -4.239656 0.8061692 -13.018099 -0.07992405 -7.0693274 11.542955 -1.5897658 5.089319 -9.779641 18.966406 -7.9502425 -8.902 -8.122083 -0.13468283 4.276104 10.804822 27.047077 -7.7335844 -10.403189 16.003687 -5.171965 -9.729792 -3.119469 -4.358987 -3.3934941 23.498701 3.8490987 -1.905263 -1.1398182 18.333843 12.517477 18.11779 2.7523415 20.504566 -4.0912766 6.504137 -21.86036 8.178795 -2.0311248 11.951242 11.822175	N-pentacosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
121304016	1.6355338 13.949261 1.4610504 -6.317421 1.9006286 -15.525305 -11.929216 4.901947 -0.26079404 6.124032 9.985083 -11.517163 1.3466622 8.859814 3.2877204 -4.669308 3.927037 -0.5318327 -23.66624 8.766876 -8.818424 -5.4703107 -6.9148602 -9.023923 -8.736656 -0.6496595 -1.3412756 13.080695 -3.4928317 -12.122319 2.4635968 -2.8984392 -0.043140486 9.233131 11.78857 2.338014 1.1099217 9.536239 2.3379612 -2.2913237 -7.654891 4.6361327 -0.9695121 -7.0795956 -9.861555 -5.2892394 6.0207176 -0.16496684 -0.92239493 8.089359 13.855732 -0.58072174 6.088135 5.023962 2.4837756 -3.394207 -1.236494 -2.7897875 -9.450124 -5.5689673 -0.75950474 -6.858247 3.9096265 12.550568 -4.0950794 3.3682513 2.39167 0.30145353 0.61087185 3.9312708 -3.344035 4.8711305 -10.819619 3.2479405 -4.223681 1.6280509 -10.213255 11.277798 4.6562653 11.417852 -1.7442963 -2.7963824 -0.62803644 7.6043572 -2.8760884 -4.787246 8.591854 0.7575922 15.642069 -4.7350364 -2.6745236 -8.455885 -0.6511018 1.1159649 0.067218035 3.6491914 6.095335 -0.31861898 -3.7670226 0.44249368 3.0389009 0.29763108 -9.12803 -0.5644146 0.9905682 1.5285641 4.1531115 -4.9326196 -1.3146325 9.4873085 -5.8583026 -5.214757 -6.406562 -5.5871434 13.268258 -4.0748286 1.749562 6.0798926 8.269477 9.074854 8.1917715 -2.5885615 -14.045772 -0.519378 11.849813 -15.167168 18.226145 12.492467 -0.5629598 7.7985244 9.624941 1.4521472 -14.2595 11.844011 17.532732 2.793192 0.013475329 -4.4475594 11.059081 8.92451 -2.5866845 -0.85669804 1.5250628 5.377441 18.918869 -14.076213 -5.838377 12.684854 -13.629062 2.5184128 11.5653305 -2.6286614 -18.877892 3.961881 -0.9593476 2.0974696 10.230055 9.392338 11.742086 -9.367817 -8.444411 -2.0865066 -11.197663 -6.5212564 5.5179334 -8.209304 26.024902 9.330779 -9.119729 -2.5519457 2.5855963 4.678273 10.680489 -2.9374397 1.8684005 -5.6064157 12.538065 3.5678558 -8.169029 -5.957273 3.8027837 0.6718684 -5.7590985 -1.2659814 10.88751 1.6626989 -5.664152 1.7427723 0.47630024 1.1010829 14.818623 3.973693 -2.2126203 -3.8931606 -1.9607351 -2.5602117 3.3685913 -0.6645707 0.30894244 -0.63554925 2.275591 -8.406858 6.032034 10.191155 3.697644 2.0216367 2.5573628 -3.1953764 10.757054 8.515917 -1.536664 5.6440144 0.68507046 3.554646 2.4536014 9.09798 -3.3491805 7.73258 5.5824413 -2.9956489 1.5908865 -14.434528 -9.121294 1.2740122 -14.216675 -1.7177337 0.28675386 -2.7110045 1.7539419 0.7050779 2.610942 12.539632 -1.0676055 -3.264122 -0.6415947 2.3737879 6.418534 0.062200144 -4.386786 -3.5676954 0.78674567 -5.332926 -1.3793678 -1.7254182 3.8694553 -2.1959271 2.524273 -4.7550445 -6.787197 1.1821193 3.4839928 6.567746 6.3960223 -0.39210892 -2.0860984 4.5368953 1.8527557 -12.333046 -1.5797327 -3.923288 -3.5669785 -3.1667805 -4.4764657 1.2439871 1.0615193 -2.9998243 -0.27084655 3.6271968 3.9654827 1.5314312 4.429085 -2.2807496 3.682021 6.1650805 21.216599 0.70534205 4.439829 0.98899204 2.3743978 1.0843534 -4.846858 -10.180073 -7.785566 8.228684 8.108882 -3.8283937 2.4792938 -6.566102 5.9052744 -1.7640495 10.241696 1.104038 15.97171 -7.4518633 2.8544726 -13.657286 -3.034555 3.2184129 3.2723434 6.9543624	Remdesivir is a carboxylic ester resulting from the formal condensation of the carboxy group of N-[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]-L-alanine with the hydroxy group of 2-ethylbutan-1-ol. A broad-spectrum antiviral prodrug with potent in vitro antiviral activity against a diverse panel of RNA viruses such as Ebola virus, MERS-CoV and SARS-CoV. It is currently in Phase III clinical trials for the treatment of Covid-19 in adults. It has a role as an antiviral drug, a prodrug and an anticoronaviral agent. It is a carboxylic ester, a pyrrolotriazine, a nitrile, a phosphoramidate ester, a C-nucleoside and an aromatic amine. It derives from a GS-441524.
86840	1.5140567 1.7579652 -1.5776212 -0.71339095 -1.8943609 -2.1334386 -2.7409647 1.2517734 1.8054745 3.245943 1.2562096 -2.550047 -0.8127665 4.597856 2.4092596 0.32359502 5.3825035 -1.2382526 -3.7943757 3.0418317 -1.8522393 -6.472088 -3.4918404 -1.517324 -3.0262904 0.87369937 0.4913637 5.3234577 -0.70632607 -4.1501603 0.23452176 -0.02334467 -0.058568124 4.0474324 4.035721 0.9175722 -0.5138409 2.1677423 -2.7039995 0.7350411 -3.010486 2.8055618 6.509295 -0.82225823 -1.277682 -1.1531596 1.0317907 -0.38370633 -0.9284405 2.7353323 3.6855 -3.5546517 3.269414 0.500867 1.686514 2.7899969 -0.529998 1.6997825 -0.26888168 -0.80155295 2.9947097 -2.9731002 -1.7148465 5.895961 -3.2198782 -1.376407 1.4752251 2.5951066 0.23852229 -0.805326 -1.1736169 1.9499462 -3.8595622 -0.75541246 0.60725725 -2.4923542 -1.8627763 3.2008944 2.1105616 2.827387 -1.4419239 -1.0923351 0.348427 3.2958632 1.2300739 -2.7081542 -0.14572862 -1.7645583 4.3329797 -1.5578662 0.7475715 0.32400692 -0.65216935 1.7980003 -0.68731225 1.4108735 0.76777345 0.14975703 -3.358926 -2.1955574 0.28899133 -4.4297256 -2.867292 -0.04902321 2.9576592 1.8345748 -3.1497545 -3.8433592 -1.537196 2.9002082 -3.621398 1.6376095 0.556066 -0.33473024 2.152644 -2.4681246 0.6601899 -0.28388172 2.8099616 3.7788436 2.1987445 0.73573256 -1.9796813 -1.0633181 3.7309828 -4.7555285 5.069754 0.93063635 -2.4373243 2.823754 2.0589638 1.5568862 -3.8564777 1.8190438 4.2960663 2.1235452 0.8021714 0.49902093 4.2082343 4.464475 -1.8410475 0.07493296 -0.3445296 1.5951732 2.6409914 -3.4920547 -3.0450916 2.5205011 -3.06516 0.3816122 -0.5964183 -1.8948191 -3.4708962 0.54622734 1.7044027 -0.94010663 3.6067433 2.074454 2.8460734 -2.1679406 -3.502664 0.18634003 -1.7950282 -1.0801119 -3.573319 -1.0188795 4.4158263 1.8915154 -4.4939175 -2.0117326 1.5724673 1.6786008 1.3163022 0.8425257 -0.339306 -0.8356911 0.24764016 3.7228796 0.054534554 1.3053064 -0.5256667 1.0014931 -3.283012 -0.6924568 2.0179083 -0.3768407 -3.642621 0.21905962 1.104635 0.76926 3.4242992 1.712888 1.3542626 -1.5237849 0.56348103 0.0916716 2.412749 -0.5171614 0.74505705 1.1394053 0.13069138 -0.4312926 2.1152914 4.681645 -0.05146979 1.1128618 2.8894136 -1.0088508 1.9795619 3.0579994 0.4330892 0.8579631 -3.0267897 -2.7607508 1.8965664 0.7516362 -0.60590196 -0.76560473 0.2765283 -0.8279854 1.8794595 -1.7593712 -2.8599782 0.486846 -0.77063596 -3.928233 -1.354492 1.6267388 0.9683291 1.6597526 0.8200454 1.6816342 0.8406982 -1.7995137 0.7684529 1.6911151 1.9591852 0.09978105 -0.8846906 -3.5809126 -1.9407167 -0.18225276 -2.0957553 1.3260006 -1.9263446 -1.9805946 0.41553128 2.1987755 -1.6870685 -3.0422451 1.5457376 1.1585417 -1.3010215 -0.5040287 0.096832655 3.0514824 3.3116443 -3.1186824 1.5499004 -0.6442851 -2.9594831 -0.24975365 -3.0157132 -0.3064118 -2.7632096 -2.4810781 2.1717663 -0.16443454 1.9539454 -1.1781336 0.7805932 0.1343207 0.058377355 5.1359043 2.7616518 -1.1494563 -0.10888329 0.9069818 -1.0826783 -1.989634 -4.446656 -0.3703511 1.4215112 0.4332464 0.2216193 -3.5267859 -3.8488436 0.50629354 2.999458 1.1323676 2.871127 -1.2094984 5.7279744 1.7452121 -1.8081144 -5.430384 2.0506988 -1.5292643 1.3847692 3.1983483	Myrtenic acid is a monoterpenoid that is 6,6-dimethylbicyclo[3.1.1]hept-2-ene substituted by a carboxy group at position 2. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a plant metabolite. It is a monoterpenoid, an alpha,beta-unsaturated monocarboxylic acid and a bridged compound. It derives from an alpha-pinene.
71464691	-1.1877972 4.263517 0.42809492 -7.490824 -1.7494845 -8.779581 0.38259634 2.5910861 -2.7497392 0.3175108 3.0843306 -6.2378216 -0.59207344 -2.6878295 -1.7962043 -3.1200683 -0.41488218 -1.8192395 -7.6433816 4.7171497 -5.9742866 -5.6879916 -2.1560662 -5.361205 -2.9247293 0.67962515 4.018986 2.574994 -2.892373 -6.470221 0.4508288 -3.592564 0.035597414 5.9559226 3.2442837 4.8052673 -1.4528879 4.581997 0.6082518 8.126474 -2.9560013 1.1669366 -1.7190877 -0.8006183 -8.11693 -0.0720166 0.11379991 3.0878162 -2.6138418 6.357984 5.2125015 3.0357609 0.24735527 3.635347 4.583276 0.13481039 3.8414576 2.2983427 -0.12930858 -2.912269 0.29996347 -4.2107654 6.6909127 4.3094616 -6.8020864 4.1374035 5.6610937 3.3215861 -0.1293282 1.0896299 1.242753 5.4984026 -6.246011 -0.2191834 -3.9305773 -1.0812052 -4.4417443 -0.5247144 0.613508 5.727231 -7.518087 -4.6682386 -2.893114 5.3934937 5.2974772 -4.307347 -0.8362653 4.8861213 4.9434643 0.8242816 -1.4726616 -0.4359373 -1.8561805 5.167896 -0.43509427 2.29682 1.1395029 -0.67783785 -4.4939737 1.1386944 2.784002 0.85569906 -3.8223884 -4.545464 -0.29201117 -3.791572 -3.950329 1.4036516 -1.4069823 3.930878 -5.028628 -4.1492405 -4.824937 1.0154998 1.3654481 -2.27115 1.629266 5.2244596 1.6411153 4.770242 2.106675 -0.6209826 -4.740946 -1.3957671 2.7631938 -4.84578 8.625486 8.863842 -1.984601 1.5082583 7.728 1.855687 -5.7612195 6.082226 5.9416986 -1.4797606 -2.8280883 -0.9178495 12.2088585 -0.32404238 -1.6669966 -2.5471382 1.2442445 4.925716 9.1697035 -9.42498 -2.4084055 4.997993 -4.869904 0.30294293 2.350999 -1.1431423 -4.7662635 2.6518145 -0.23816903 0.7419526 6.9850025 3.8308446 6.448296 -2.9214237 -8.255639 -0.03110455 -2.7151234 -5.03258 1.125473 -6.424883 11.207985 2.8002908 -4.0570364 0.6596977 -1.6783338 4.815029 3.2889946 1.4047754 -1.0612779 -2.1212494 11.2443495 8.951204 -8.158016 -9.7885475 4.461141 -3.2316308 -5.351775 3.6732354 4.9089904 2.778285 -2.5043967 1.1752814 4.0074906 4.705493 7.691474 5.947485 3.1163137 -3.8488774 -1.9106951 1.2086768 4.372074 2.6596997 1.6340724 -2.0654745 -4.9485846 -2.8026416 2.07119 5.3811507 -1.0498095 -2.0190918 4.687075 2.6014073 4.532792 4.3010945 2.2000778 0.37684748 0.23351559 -0.8132108 2.8118544 2.6906781 -6.67397 -0.20500201 4.7705584 0.41934186 -0.19340035 3.6634405 -4.290984 4.44826 -7.885388 0.7025074 -2.9102616 4.1472545 -5.56093 4.232441 1.2339665 2.6636982 -6.949631 -2.4562552 2.0351117 1.9342756 4.19405 0.1105961 -2.756951 0.07511709 2.9474978 1.1476058 -0.5255624 -0.87300014 3.2303562 -3.9025595 -1.5318545 -0.8916664 -4.3324394 1.1252153 7.2456026 3.353632 -1.7390574 3.103178 -2.4119294 -0.20151956 6.595884 -2.8989553 2.40005 0.23941377 0.81746787 -5.8859897 -0.40736842 -0.068314254 1.1633818 0.9224042 4.0589423 3.000543 5.1148953 -4.180064 -1.6049312 0.9428214 2.578326 4.2353 6.5749993 -0.4755223 -1.54689 -0.628186 -2.7910163 -1.2550474 -5.0836625 1.079685 0.94501424 2.2593453 6.028816 -1.1178863 0.8125443 1.4710611 3.2253547 -1.8460245 9.4813595 -3.1654737 5.405613 -4.4895635 -2.3138685 -6.9747667 -0.24098068 -0.3352712 5.388004 2.8923979	Ala-Asp-Ser is a tripeptide composed of L-alanine, L-aspartic acid, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-aspartic acid and a L-serine.
25203078	2.5421104 3.4781737 2.5946848 -4.746495 1.4078606 -5.107197 -1.3069514 5.420814 -1.8903474 3.4661283 2.5261996 -7.7149343 -1.745881 -2.1024547 -1.7811528 -5.4090276 -1.3785195 3.0502722 -8.786559 0.28597426 -5.226485 -5.407414 -3.7684662 -10.757208 -2.9716854 8.291879 1.2606326 7.6847363 -3.8348143 -5.9569216 0.10821077 -4.6957316 0.16771005 5.473003 6.940963 2.7150688 -5.503424 12.345121 -1.8887966 5.8045692 -4.0395517 -5.5840936 1.3709419 -0.42441988 -8.346985 0.87944794 -2.1801453 3.1915545 -0.57278347 6.8868647 5.226352 2.004317 5.630161 5.007 4.978949 -4.6395984 1.4687634 -1.088338 -0.17435408 -2.0949748 0.017648757 -8.1089525 0.45657232 8.435761 3.9942312 -1.3919756 0.39094037 0.080742605 3.0691986 -3.811399 0.37630403 0.0042740554 -4.348848 3.9505258 -1.6283597 -1.5896043 -2.1903493 5.5760326 -0.20452994 0.71339977 -5.290621 -4.0036817 -0.963841 4.1370354 2.3583012 0.27346572 3.7057714 3.5027382 8.014197 -4.930475 1.1072394 6.2599654 4.3230486 -1.2265806 -0.37213266 -1.6355584 2.1623917 0.05148358 2.9700742 4.8381524 4.538601 2.7000992 -6.3881183 -0.70018953 -6.033923 4.6482205 1.9244533 0.7582818 4.1266503 7.5196166 -3.881533 5.4646125 -5.6746287 -1.8580327 3.6532245 -2.1846051 0.019692719 1.5632472 5.031679 9.091453 10.11277 3.0781069 -7.8154144 -1.057533 2.662415 -12.855911 7.4094777 8.308027 -0.2143179 5.1715856 8.931259 -5.946252 -4.5976796 4.869578 7.99397 -0.59218115 5.2909937 2.4962227 12.562435 1.2776072 -6.228649 0.824258 0.8806406 6.0510645 10.701311 -11.120991 -4.9899955 10.528819 -6.8796153 2.239174 3.8471792 0.49883988 -6.558127 1.1184222 -4.39459 4.2856097 7.5285745 9.17069 13.206908 -0.91900504 -11.012169 1.4653411 -5.563917 -6.698879 6.266095 -0.69954836 7.711308 7.932059 -4.4814563 6.216572 3.1740904 6.3086457 0.58241403 -0.09540588 -2.8731966 -0.8332727 10.558309 5.959448 -7.7552857 -10.081869 0.5673405 1.4382721 -4.9588284 0.88024235 5.2554345 2.7010775 -0.86982745 -0.24403796 4.522376 6.887925 3.3660765 10.535404 -2.944241 1.7618151 -2.2315612 3.2604718 0.08298105 5.71169 4.2069864 1.1346709 -6.96255 -1.6829119 3.646707 6.1387568 1.7731091 -7.135102 0.09518076 0.3549788 -0.47744033 1.5163325 -2.621625 -1.261549 2.3991227 -8.529574 0.3063238 -1.0320314 -6.6045504 -2.299964 6.609985 -3.6063964 -2.0932934 3.1797144 -4.5231 5.669423 -14.144985 -0.55669594 -4.7658854 0.50817823 -4.355832 5.6619678 -0.7917042 1.1618043 -4.1315417 -3.0901191 -0.08138615 0.55878425 11.173302 0.042639256 -4.0659566 -0.11072299 -0.1217902 -3.5267425 0.52785915 -1.9559261 4.1643076 2.4931004 2.9985936 -1.930061 -3.0638494 4.745597 6.3892703 0.29814053 -2.4772484 2.9662807 1.8450091 -0.1657457 5.5696354 -8.68821 -7.38223 -5.1798387 0.26826975 -6.655985 0.6707872 -2.2175603 3.79807 -0.40523463 1.4780154 -5.01593 7.272946 -2.827944 -5.263996 -1.0928905 3.6062977 2.2960439 3.5779498 9.863905 -1.528948 -5.2077384 4.1450133 -3.003469 -3.9648268 -1.9357706 -2.0208216 -3.7231085 7.888373 -0.15218061 -0.21572778 -1.358057 7.8814507 4.353044 7.804314 1.6895247 6.826145 0.4136601 3.4366858 -7.4566383 4.3709536 -0.6276016 4.960913 6.0594025	(9R,10S)-9,10-epoxy-18-hydroxyoctadecanoate is a 9,10-epoxy-18-hydroxyoctadecanoate that is the conjugate base of (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid. It is an enantiomer of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoate.
53477718	0.21871758 2.0040216 -0.071916535 -3.1175933 -1.2970665 -1.6403643 -0.9907385 2.8865163 -2.454608 2.8728585 1.6352508 -1.4547043 1.9031847 -1.1187847 -0.14146891 -1.7962105 2.7875857 -0.59266555 -2.9109278 2.6911118 -2.685813 -2.8427558 -2.1831965 -4.507437 -1.5933814 0.7774782 2.6531508 2.5060327 -2.2743845 -3.330547 -1.1049144 -1.8314427 -0.16398762 3.2523687 2.0881195 2.6459007 -0.07279998 4.8369994 0.118865535 4.012749 -2.0243511 -1.3218113 0.59520745 0.5650017 -2.7797465 -0.08453876 -0.036994725 -0.18294877 -1.9155356 2.372199 2.8368692 0.7510757 2.16382 3.1596363 1.6819516 0.36535493 0.83825576 1.5999368 0.23634782 -1.2216226 0.5714678 -1.4248416 1.0184022 3.7699542 -0.6461646 1.0383441 1.4030215 -0.24991645 1.9264972 -0.432491 1.9543316 1.6621151 -2.302011 1.0625159 -1.0482856 -0.8043641 -2.9546783 0.9957869 1.1013345 2.1252992 -2.6932545 -2.6390316 -0.8305913 2.936109 2.040482 -1.442174 -2.0346029 1.3208367 2.35843 -0.8965462 -0.95090485 2.353516 0.9456872 3.2071779 0.048390076 -0.45842427 0.71825904 -2.2976518 -0.8970847 0.22731058 1.8902594 0.29313418 -2.6237378 -1.376863 -1.9549313 -0.19352566 -1.3944826 -1.1446351 0.2692933 2.2959523 -1.7529556 -0.84294426 -3.3685818 -0.30905113 -1.2403381 -1.1137432 -0.909673 1.1663514 0.29901183 2.8641918 1.4750817 -0.17598456 -0.9467093 -1.1784428 1.3681097 -2.7838478 2.1657927 1.9625919 -1.1632475 1.1295462 2.3229868 -1.437763 -2.5768476 1.9383438 2.382276 -0.9806428 -0.26505652 -0.2530324 6.5453143 0.90466696 -0.6797465 -0.8036224 0.8554698 3.012169 3.5422242 -4.5972867 -1.393953 3.1423435 -3.0024662 0.9800456 0.34337786 -0.6844596 -2.6742117 1.4557922 0.84169984 -0.17112942 2.2979512 3.724009 4.6210365 -1.3882338 -4.788234 1.1882691 -1.2814611 -2.0442252 0.6963964 -1.7379365 3.0483902 2.3187628 -2.4263813 0.96734583 -0.9055879 0.8861461 0.8368046 -0.35191947 0.27407095 -0.41579705 4.9703937 2.5097284 -2.1063588 -1.7847098 2.8119624 -0.8325738 -1.7289152 1.8570727 3.6431515 0.888214 -3.4332895 -0.47344968 0.598726 1.6727552 4.1148105 2.7645195 0.45368993 -1.0970024 -1.2266109 1.637735 3.347028 1.7559559 2.1500835 -0.4948002 -3.2472823 -0.87544596 1.7570548 2.3658803 -2.3467731 -2.1295848 1.56236 -0.0020211488 1.0427938 1.6835134 0.38868564 1.642807 0.8240012 -2.168551 2.936062 -0.59127724 -3.0807216 -2.9679236 2.4420352 0.24035135 -0.069874726 4.7886715 -2.1773365 3.0231085 -4.602103 1.6036114 -0.82531595 2.1897964 -3.001027 0.55734575 -0.19081157 -0.44804668 -1.419771 -2.9035997 1.3188266 0.6673643 2.466158 -0.3244551 -1.6973821 -0.8315291 1.5987269 0.21518402 0.5530063 -0.9613165 0.5594363 -1.4937912 -0.01778646 -0.9882368 -2.1685014 1.2532247 3.8776867 1.4600364 -0.5360471 -0.14122576 0.058311254 -1.2972976 4.184046 -2.1156645 -0.5941943 -2.1830652 0.89766407 -3.1849308 -1.4504896 -2.1661048 -1.4348183 0.4171679 2.464704 0.6052181 2.7447155 -1.3132519 -2.5897188 0.7642811 2.4493067 2.6701455 1.3155842 -0.5878253 -0.98297 1.2839754 -0.23283684 -1.7015584 -4.372445 0.7297491 -0.32931814 -0.018612199 1.9462245 -0.94354653 -0.38080186 -0.409677 2.6656764 -0.3089287 4.6369963 -1.5012351 3.3339171 0.81835335 -0.07737777 -2.500376 1.2241882 0.33642846 2.3454654 2.671788	N-vinylacetylglycine is an N-acylglycine with an acyl group that is but-3-enoyl. It has a role as a metabolite. It derives from a glycine and a but-3-enoic acid.
5283128	5.361217 10.2716465 0.4633059 -6.745189 -2.2353764 -7.12206 -6.4387183 4.1359105 -9.247898 6.423357 9.699429 -7.6721187 4.244016 3.5426002 2.130451 -4.9533553 5.244423 4.28916 -14.446665 4.5319076 -3.9849105 -5.700057 -1.2236611 -9.87637 -6.620677 4.921111 6.140112 11.478062 -6.345289 -7.2270756 -0.69165695 -3.686264 -3.5801532 6.0378637 12.840579 8.062735 -0.063317925 6.150664 -0.9790745 4.7994633 1.0101131 -5.41212 -0.27454287 0.22903582 -8.3754635 3.9137077 -1.1272185 1.7472531 -2.540004 2.4736495 6.898644 5.812108 4.6946774 5.5193615 0.6157583 -4.1364903 -1.8367201 1.429979 2.3226328 -5.5163193 0.8078079 -8.858896 0.38943815 9.673657 2.3274724 0.75140697 3.109964 -0.58042127 4.2039313 -7.549802 6.2240267 -0.0973749 -6.6530924 1.4671543 -2.25143 2.4017427 -5.625758 7.24689 3.314228 4.1701965 -5.020275 0.5118156 2.3766391 9.889214 1.4281282 -3.203158 -2.5773704 -0.8742728 10.621363 -5.0203567 3.4756489 2.3891706 6.6003966 -1.5878866 -0.68737173 2.6748924 -1.577353 -0.12751633 -0.9213434 3.0037174 5.030681 0.4278435 -6.451475 -3.501041 -4.4524283 5.8363895 -3.7984455 3.416945 3.1237476 5.602714 -5.61826 -0.673552 -10.719879 -5.1095767 -1.0980455 -0.44387716 -7.037181 7.6584253 5.381372 10.183544 11.05039 0.77426493 1.7388195 2.203965 6.74979 -14.869342 8.663115 11.241804 -5.10949 6.249447 9.668283 -3.8150463 -4.4454975 2.0612288 7.8407135 -6.767384 1.4381598 0.5870774 12.917519 2.2178416 -2.3808908 1.0682192 3.0180774 6.1054473 8.676796 -14.607187 -4.2875857 7.038346 -6.374308 -1.2424326 -1.7342815 -2.9470265 -10.018307 4.468499 0.36207902 -1.4324384 0.08183873 9.45396 12.805656 -1.6756499 -10.105728 7.342514 0.54215443 -5.390017 7.9933157 0.43228403 4.860869 8.716906 -2.468464 4.688839 -1.3220515 10.801124 -1.32428 2.3113132 -3.751755 3.306206 12.715587 4.5492268 -6.3280416 -7.201968 2.721645 1.130497 -9.333446 -0.3890053 6.4556766 4.3899117 -5.3223014 -2.3238068 3.9371777 6.89556 3.7724388 11.451663 1.196862 -4.2727494 4.4282527 5.906444 6.932513 2.7902098 6.1979694 1.452278 1.4879375 2.218284 0.9697628 -0.5181049 2.6700177 -4.245204 1.2994174 -5.6346927 5.413131 -2.147151 -0.18265644 3.0837564 6.6835423 -7.3724 4.1664 -3.3110666 -0.48566628 -5.9729524 6.342685 -3.913066 -2.536399 7.823303 -4.051416 4.6029096 -13.995105 3.685312 -7.783968 1.3469882 -3.5934227 6.7729554 3.3100164 2.2379093 0.67429423 -3.9167774 3.8227956 -3.677741 5.4743133 -3.923596 -6.7587757 -8.639735 -4.3417354 -2.0797453 1.9974818 -5.0344787 2.381058 5.4638195 -3.9398937 -1.1262074 -5.0534697 7.9709735 7.665468 2.051494 0.17081745 3.3953722 1.9440169 -6.1900277 9.650252 -1.284818 -8.240823 -4.3555565 5.059869 -5.887204 -3.7652621 -4.1209826 2.2788382 4.5664325 9.398338 -3.0059862 7.6570725 -2.6415431 -3.2740452 -2.5957892 -0.31630236 1.4303985 1.1163594 10.822378 -1.0617334 2.39401 5.99257 -4.308082 -8.134467 5.975794 -3.0540226 3.1434438 7.8677588 4.8804917 -0.0756703 -1.222516 8.079847 6.78833 6.2025986 1.9391704 4.879707 -2.3835702 0.5383984 -2.6058269 0.8692415 2.3618476 3.8042789 2.278365	6-trans-leukotriene B4 is a leukotriene that is the 6-trans-isomer of leukotriene B4. It is a leukotriene, a dihydroxy monocarboxylic acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 6-trans-leukotriene B4(1-).
10351686	-0.63242245 0.9374168 -1.2075382 0.008984983 -1.1873745 -2.6696465 -0.72383046 0.4782499 2.5680978 1.2686642 0.098006554 -1.346887 -1.3561637 2.8146703 0.19602816 0.91900337 2.3498855 -0.69062096 -5.4423456 2.1571283 -0.92339736 -4.1479993 -2.6888664 -0.9088243 -2.1132915 0.07155873 0.050662532 3.1080296 1.1373272 -0.73031765 1.7999222 -1.609792 1.8661711 2.4593675 3.3862958 1.0759871 -0.69346124 0.96859396 -0.9876998 -0.48819458 -3.2819488 1.0941072 0.87315804 0.29388753 -0.25662452 -1.0574836 1.6314669 0.2972912 -0.99863577 3.573632 1.9916502 -1.1020739 2.4310405 0.70310235 1.478152 0.7654012 -1.2844715 1.6355335 -0.6856272 -0.03436016 1.2667669 -1.9341786 -0.5915029 1.993041 -0.9045994 -0.75793636 2.2029612 2.448861 0.23089287 -1.9411857 -0.43392372 0.4794648 -1.3162913 0.4749916 1.250518 -1.500028 -3.1394057 4.0817986 1.473819 0.7441767 -1.2545062 -2.0109599 0.75975215 0.75041276 0.28866774 -1.2161298 2.0408483 -0.89521927 3.1692052 -1.6614608 -0.16674806 -0.61636406 -0.3205951 -0.19651605 -2.3227937 0.13229287 1.4404106 0.5798171 -0.48544252 -1.6681172 1.324297 -1.2372493 -3.701717 -1.3410051 3.9350085 0.8265719 -0.70842737 0.03551764 0.13414216 1.0146418 -1.8002522 -0.19114363 0.85437775 -0.60333574 4.1696367 -2.0443795 -1.1903998 0.83177155 2.8714807 1.4914656 1.3671167 -0.06688465 -2.648437 -1.7263385 1.97159 -3.8930457 2.8691988 2.5512757 -2.5583315 1.7318099 -0.2072476 1.7525082 -3.2418995 1.5206697 5.038409 1.7883375 2.7576704 -0.24982353 2.6185231 3.4728093 -0.16455752 -0.14153878 -0.28476393 1.2996302 2.4503503 -0.85051394 -1.4689708 2.41498 -2.800326 -0.84238774 1.6935081 0.30460295 -3.5905387 0.45424193 0.091648996 0.4090721 4.7912517 0.5080485 2.402459 -1.9117389 -3.599797 0.06017497 -2.085218 -0.49991953 0.2772709 -0.946022 5.5415215 1.8013685 -2.6682699 -2.2867522 1.0971341 2.199224 2.5518665 -0.6109581 -1.3303103 -0.55369246 2.0237591 2.3493848 -0.48155555 1.9327595 -1.8681962 0.041775554 -3.6292167 -0.009048447 0.38828886 -0.46351948 1.547608 -1.2153059 0.83506554 -0.48883078 1.6832196 0.8587676 1.024013 0.8429712 -0.30572504 1.7487619 1.5693154 0.3004685 0.29276738 0.44029117 -0.3826142 -0.78948724 1.0706669 3.2963772 1.0864581 0.8082913 0.32839087 -0.9522182 0.59746766 1.4086112 1.7400701 -0.16199702 -0.55553436 -1.0723746 -0.3158626 1.9014671 0.18863669 -0.544444 -0.40515184 -1.2126024 0.6085365 -2.1469862 -1.8084054 1.7181078 -0.5407484 -2.3031945 -0.76341337 0.5136934 0.2681159 -1.6719372 0.9341509 0.1493963 1.5904382 1.4038893 -1.006619 0.1838527 1.1621261 0.45016864 -1.4542699 -1.3697711 -1.8448396 -2.1107104 -2.1870291 1.038685 2.1154227 -0.280759 0.7157113 0.18202677 -1.4547179 -1.5015688 2.2623718 1.3142924 -1.2894707 2.0525022 -0.24435784 1.2080975 1.4191891 -2.6822662 -1.1798851 0.6123675 -2.1331136 -1.6510811 -0.38399363 0.7793781 -1.3260096 -1.1192973 0.7290832 0.38962662 1.6082385 1.2832279 0.7067903 -0.5069709 0.0028438717 0.5521292 3.6071026 1.132883 0.33513194 -0.43376255 -0.015880696 0.79615104 -2.0010939 -1.3809549 0.06975472 2.039873 1.8306727 -3.0580463 -2.1565266 -1.3795067 2.6458752 0.82079464 -0.074096106 -2.0742238 4.564953 -0.4583692 0.18020278 -4.7099714 0.76961863 -1.7484081 0.42158508 1.9653273	D-threonolactone is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3S,4R-diastereomer). It is a diol and a butan-4-olide. It is an enantiomer of a L-threonolactone.
86289441	-3.7083364 2.7787094 -2.3707983 -2.8156788 1.1767317 -16.365665 -7.925548 6.765489 2.6885066 2.9525466 14.282074 -12.834414 -4.1029797 15.6787615 11.5288925 -7.740866 1.5441602 -2.2386575 -19.662397 9.965465 -12.3840475 -8.3631 -1.5899531 -9.184481 0.1158958 -3.315422 -0.9901104 10.3610325 -11.17396 -1.8865943 -5.21092 -2.843283 3.3275611 7.6922855 1.3257291 7.302651 -2.565697 6.930639 -0.5218591 -4.4011593 -0.17873806 1.5448952 0.18883148 -2.9919353 0.43589997 -2.091116 13.926147 -8.350723 -2.5860033 11.233485 9.572368 1.2054307 8.917741 10.1191635 -3.0438242 4.4205403 -11.666408 -4.366277 -7.224585 -3.1458683 -0.3658791 -1.8701042 -6.00552 -2.2427702 -5.9297676 1.8149962 3.6845818 2.995559 1.8059131 4.7216043 6.5320954 -5.206346 -0.09484649 0.068231754 -7.5177546 -8.154532 -14.236766 17.48512 14.728672 14.134501 3.060183 -9.124691 -1.6618088 -0.16543168 0.24819216 -1.374794 -6.371334 3.0375135 13.900019 -2.7514238 -2.175085 -6.699647 -6.2856717 1.1976016 1.0766001 1.6067628 12.492576 -4.800852 -6.1239066 5.2216377 -6.44674 -5.892984 -12.720878 0.27839962 4.824635 1.2912116 -1.033342 -10.693378 5.365116 -0.26333556 -15.830458 -0.05979383 -0.86116004 -2.5755773 10.969138 -0.8497754 2.020757 -1.3772109 1.9281166 16.036585 12.022554 -1.3379776 -10.797329 -10.828702 11.933013 -9.131624 11.482647 3.650523 -3.848543 2.8496559 5.433113 -1.8238288 -6.7517643 4.599191 10.682445 6.775108 6.3079534 -9.337709 4.1310544 10.98131 -8.199962 -2.1497593 -4.5416536 4.065517 19.079954 -4.8565626 -3.1832058 5.049043 -3.304422 -1.7250214 13.126742 -6.4910116 -9.883429 -4.1358414 -2.366396 4.5729227 7.5779 -0.9866558 1.1217817 -5.498245 -3.6297102 1.7075685 -6.848821 1.8331913 12.886324 -7.7213225 12.066194 3.4095552 -7.2144046 -4.4726095 7.241146 4.6844435 10.179336 -5.102191 0.6137129 0.15469888 11.05145 6.9795637 -2.003656 1.0636455 3.2898855 7.276944 -11.484637 -3.3188877 2.853792 0.7910767 -5.5035634 6.7474213 2.1944568 2.281455 9.34391 4.269118 4.1822286 5.423115 -10.034407 -6.627316 7.476615 -1.1184943 -4.7720613 -4.3484306 -4.1805186 -16.931768 8.133739 8.886879 1.573413 3.8287735 -3.1093314 -0.9756749 6.899539 8.767636 -9.333664 5.5913363 -3.0437362 2.0647597 6.595731 0.5833485 -0.78892845 1.7671733 -5.303565 -3.9914799 -2.3286536 -9.601909 -11.415378 -0.92968637 -5.556041 -6.707543 12.0687 -0.50205404 5.8346157 -4.7853284 2.8060658 17.059586 4.7522187 -0.28328684 -4.0373635 -2.5819297 1.7912775 0.65443707 -4.1999474 -3.0952642 3.622968 -9.9404545 -5.270484 -1.8372571 1.3831327 -0.14438653 12.392692 -2.8671067 -4.8555155 0.5683622 -1.5760792 8.542677 8.68515 -0.54874414 -10.802626 -1.9229858 3.208757 -10.06261 4.5257797 -9.043397 2.3162925 -7.9206786 -0.6290191 7.002014 -8.276472 -4.0797048 -3.4561007 5.3591094 0.03283383 10.456278 6.5916433 -5.7740197 1.0846808 20.877892 19.1254 -1.7912636 8.550292 2.2884104 7.46437 -4.987202 -14.192906 -10.983463 -11.231078 11.537182 15.098682 -11.489044 9.448494 -1.6037134 14.309975 4.348165 9.550197 -1.4920193 12.949871 -4.395902 4.0714893 -5.630926 -0.8505423 -0.90291256 7.96589 6.3117585	Quercetin 3,3',7-trissulfate(4-) is a flavonoid oxoanion that is a tetraanionic form of quercetin 3,3',7-trissulfate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,3',7-trissulfate(3-).
45479543	0.17607592 6.216066 -7.877321 -23.101137 -10.930583 -7.655189 -11.70084 12.449304 -11.081095 18.66681 18.571722 -15.585067 17.335823 14.290846 12.722869 -17.924898 15.285958 2.0725956 -33.92619 -15.1279335 0.75814044 -13.76815 -7.360603 -26.07156 -6.284145 -3.5773509 7.846758 43.822556 -14.172054 -16.245687 -5.748964 -1.843657 9.409536 6.0804315 21.132023 14.41582 -0.70465803 12.722399 1.6394798 0.44166517 14.662256 -9.961596 0.53575915 -22.008875 -18.873772 8.085543 4.346863 2.1889174 -1.4697912 14.837972 18.373379 -8.365438 22.560104 24.698755 10.131289 -6.680595 -11.476202 -10.825153 -4.5750365 -16.15569 11.316788 -15.958271 0.24512509 26.308855 -11.055401 9.450483 5.9649596 -6.3122654 17.40392 2.0637739 13.540191 8.341434 -26.7028 4.693983 -9.498853 -0.5575701 -16.060158 10.591382 15.446898 -6.919941 -13.768901 -1.6868922 -6.8192472 11.110507 3.706163 0.11767253 2.4733088 -8.431792 19.662928 -6.525262 -3.8998609 5.501331 23.335997 2.8675075 1.3427898 0.5836054 12.152373 2.2251277 3.8130565 -3.3617885 5.704452 -6.841505 -21.783272 -12.029939 -8.9760685 12.610443 -1.4297584 -6.047323 15.565294 6.7986984 -9.500215 5.740718 -29.711447 -5.4492435 -5.579127 -13.43974 -9.208645 7.9798117 14.290538 34.26714 23.221663 3.9440112 20.012272 8.713074 9.086955 -39.82482 21.570078 22.51715 -5.7058916 21.10252 17.754698 -5.7008624 -26.086044 12.893878 25.917604 -3.4532409 -6.342991 4.85934 44.12249 25.641436 -20.770529 -0.5600597 -4.6155915 20.40587 17.74837 -58.757626 -7.617536 5.8466387 -37.216724 5.2791576 -9.163755 -4.654988 -45.599796 18.41213 8.006085 -4.9875064 16.206347 28.65682 37.58178 -20.278328 -36.294807 10.596869 -5.7489715 -25.445293 11.432942 -3.5031264 7.5564423 28.488766 -17.216408 3.5803552 7.429265 23.426357 -0.005649537 9.80133 -13.26559 -9.173673 29.148262 20.861197 -18.71172 -14.550383 6.135743 -0.3878857 -22.137133 -4.026022 23.610743 6.0117173 -17.300982 4.4770193 0.35472602 7.9981537 5.172764 30.264212 9.60635 -10.402475 -0.3022853 3.1094594 18.678297 0.6537222 5.6215653 10.380452 -0.66006184 -4.1825795 13.1377945 12.974242 -5.18953 -7.206799 7.6189947 -11.276367 11.422229 1.1973085 -17.80791 15.070454 2.403202 -23.285343 14.157229 -7.3135314 6.43746 -1.6436986 18.785486 -7.7766247 0.5615859 19.028175 -20.775772 9.517114 -36.00959 15.7600565 -3.7984097 4.5196605 -0.1342756 4.034085 6.136646 9.730642 -9.629432 -16.007286 7.1256003 4.2789607 7.4575686 -14.168383 -9.069246 -20.867039 -3.994191 6.3695555 -1.9028192 -9.214329 -6.5800457 9.017086 2.2387514 0.29608703 -11.372792 23.908966 8.482503 0.43440267 3.360936 2.8026545 1.9275438 -9.649147 16.587078 -17.63538 -6.8712325 -11.610877 -3.8420997 -29.348526 -15.4467745 4.326758 -3.6160035 19.12084 9.162104 9.410722 11.857458 -2.6802182 -9.666948 -8.383949 11.703769 16.337698 4.1851587 14.867475 1.373846 9.02037 11.865171 -2.620441 -32.80329 20.678816 -19.395802 -1.5615995 18.869177 -5.631805 -0.44319928 -4.13977 29.73167 19.697306 21.58551 11.788105 16.872381 6.05621 -0.42795002 -16.662165 8.882753 10.943795 6.896735 5.5617385	Menaquinol-11 is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of eleven isoprenoid units. It has a role as an electron donor.
5280863	-2.34511 2.282702 -2.3384018 -2.7843447 1.276839 -8.80181 -4.6682544 3.806693 -0.5378565 1.1065154 7.1806865 -8.574824 0.38994032 11.331902 7.4831347 -0.48761976 5.7552123 0.09928113 -11.800092 4.642043 -4.087842 -6.7969217 0.60503507 -6.0764346 3.4390833 -1.1890152 -0.76778954 7.4938474 -3.2286265 -2.1035554 -1.2736211 -0.9347086 4.5162125 3.0831506 0.6532248 3.9853795 0.7879564 1.7731538 1.3743327 -1.7287674 -1.0301304 1.1892154 -0.35900864 -7.0213504 2.04234 -1.4481865 8.454327 -3.4855618 1.8653784 8.03493 6.0152507 1.0293504 2.2887557 4.3635626 -2.638637 2.3629854 -6.82925 -4.9947343 -2.9751372 -1.1053971 -3.408907 -2.713399 -1.2960044 0.18923315 -0.92063576 -0.17716183 0.77397114 2.30817 -2.45041 5.2189445 3.8864007 -1.7947497 -0.27744564 1.4632354 -2.928749 -5.290138 -6.4415545 10.769849 8.207168 7.0470495 1.3668946 -5.114302 0.0132519305 -0.41645902 0.5383256 -0.8375532 0.17982268 -2.6261542 9.656381 -4.2662015 -0.7621511 -8.010088 -1.2481416 -0.23583934 1.9672713 0.53186697 1.3010148 0.22838753 -6.487791 0.7065516 -0.83710265 -7.4676957 -8.154579 -2.3523345 6.623104 1.6593225 -0.50843275 -3.6048646 2.6752722 -2.6972644 -5.638495 -1.6335618 -2.198064 -0.40593675 7.815062 -4.8994045 1.617843 -2.4348297 2.849489 8.63005 3.864481 0.57112855 -5.968451 -3.5635312 8.405493 -5.732505 3.9990933 6.1152887 -4.7406325 1.7704413 3.069229 1.8284199 -7.564038 -0.078278534 10.275805 5.659743 -2.3135815 -4.8248243 3.4863763 7.7945566 -2.8051863 -2.5410545 -1.8213038 6.424258 10.9894085 -5.9627585 -0.98991096 0.6704146 -6.6713934 -0.060508482 9.553248 -3.8027604 -14.4874 2.8890834 -4.7438164 2.789352 5.9100647 1.1670816 -0.81855863 -8.38846 -1.9372495 0.28913414 -1.5509791 -3.9492042 9.6679535 -3.2027936 11.984733 4.071973 -1.5979515 -5.5701895 -0.24182041 2.5210848 7.074197 -2.8093252 1.4380413 -0.9386018 4.479469 -0.33861583 -4.5133104 3.801064 4.845147 -2.6810215 -9.471271 -3.23878 3.8229878 -1.9014775 -5.781657 3.188976 -0.87581956 1.6186961 6.5036206 -1.2862893 0.41838825 0.76944387 -7.940657 -0.87838364 4.357811 -1.7591838 -2.6424663 -2.702991 1.3930771 -9.925287 2.3707032 3.0534291 -0.8303267 -0.90447176 -0.89432955 -2.2596383 5.3637524 2.053866 -2.02588 6.582241 0.19812122 0.11800605 4.038183 1.3547223 -1.498437 4.4073834 -2.0202565 -4.8955293 0.9553451 -8.478928 -5.736388 -2.5769987 -5.644189 -1.2111481 7.8806515 -3.2124321 1.7667621 -5.5479956 4.0193496 8.948429 2.9864824 -1.5814023 -5.2855167 -0.6713783 -2.7695532 1.2800053 -0.038261306 -3.5625005 0.7161228 -6.1653476 -5.347683 0.25275138 2.3738368 -2.1434894 3.5174074 -0.79912245 -2.9621296 2.204298 1.201009 6.314433 2.8348448 0.9112403 -4.0209875 -1.0445131 3.3352718 -6.2643385 1.3253458 -6.8068357 -0.4400138 -5.5942454 -5.5407596 5.0783625 -8.079365 -0.4425094 -0.25357783 0.84744763 0.9676204 5.6514134 4.7887945 -2.3972464 -1.0393912 11.390928 9.664557 -1.5847565 4.6909533 5.35409 2.1489003 -1.1357285 -8.681023 -7.259997 -4.82878 6.44004 5.371518 -5.641163 3.5086317 -0.062325135 7.8898964 2.5247176 0.6272028 0.6627287 7.102873 -1.6129864 2.0921273 -4.911969 3.4248848 -2.8477845 2.6150422 3.17172	Kaempferol is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Acting as an antioxidant by reducing oxidative stress, it is currently under consideration as a possible cancer treatment. It has a role as an antibacterial agent, a plant metabolite, a human xenobiotic metabolite, a human urinary metabolite and a human blood serum metabolite. It is a member of flavonols, a 7-hydroxyflavonol and a tetrahydroxyflavone. It is a conjugate acid of a kaempferol oxoanion.
13109	6.9286056 6.977694 -2.803886 -0.8237972 -4.304564 -4.206903 -9.458839 -3.104313 0.1629479 8.239542 6.2865415 -4.469702 0.8461875 11.313935 0.81547225 1.1236206 9.739634 0.47088373 -8.334279 6.9118404 -4.379119 -4.6640325 -10.076014 -1.1549158 -7.58086 1.817644 -1.7433425 13.467925 -0.7407161 -5.2105246 0.6459371 0.106041536 -1.6890007 5.8765416 10.203011 -2.356672 -1.5612507 6.4917793 -3.3979461 -1.0798299 -6.297557 0.81839454 10.521269 -0.3427341 0.08947392 -4.478549 2.3887665 -3.0392435 -5.244797 2.9183924 6.3085012 -4.7546196 2.827372 -0.13816261 0.40094647 5.5381207 -0.032523014 5.2016172 -2.2850523 0.27231354 4.0531387 -6.108143 -5.077532 10.883993 -0.0935677 -1.4943631 1.5094075 2.4012856 2.3773525 -2.3487082 -3.5757933 2.257332 -1.919134 -0.46541303 5.1473775 -4.145548 -1.1002635 10.279562 4.4289393 5.3294687 -1.8839433 -2.076787 -0.22258708 10.303932 0.3587319 -8.688368 5.575341 -3.743277 14.4343195 -5.918333 5.1392636 -2.145805 -4.0047674 0.8308871 -4.942328 6.093715 -2.2435336 -1.1594238 -3.3987403 0.100917265 1.5362064 -7.395929 -9.557031 0.313813 5.4718566 3.862468 -3.8257382 -7.7608957 -7.4418426 9.1256895 -6.826487 1.2634907 5.179341 -1.2532904 8.494802 -3.4311597 -2.0379825 -0.4947466 4.8997927 5.7591524 1.5943847 1.6565658 -4.4496384 -1.9038234 7.870574 -9.288952 8.285857 5.0414305 -1.894478 8.967321 3.3856444 0.17932817 -8.550967 0.35252577 8.317918 3.0082455 7.3073735 4.031145 6.082598 5.343615 -4.012798 1.7726732 2.3650532 2.782149 -2.2682514 -2.0377264 -6.026891 5.024357 -2.9565375 0.8885713 -4.4807076 -1.9400868 -4.4042463 1.5818018 4.1118336 -1.11509 3.8161974 4.3970623 3.1344585 -0.7348802 -4.753928 2.002463 -6.6949196 -2.8506777 -9.23478 -3.3587024 6.7136917 0.40833002 -3.4300542 -2.178508 -2.5776603 2.685729 1.810856 -1.1875609 -2.1008363 -2.23769 0.3050384 4.874866 -2.9181821 3.9272735 -2.4913788 6.7407694 -7.2825065 -1.4185777 5.518333 -0.24767064 -2.0031526 0.8967478 1.5556705 2.7968926 7.5891194 5.439863 3.8166318 -5.276725 1.258931 1.9338237 7.1521792 0.13558288 3.0113811 2.7877088 4.107568 -0.528674 4.2698007 4.3311896 7.1507206 5.782693 2.376672 -1.3026403 0.8489394 5.34158 -0.6192456 0.01874695 -1.7790182 -5.956933 4.2669487 2.586412 0.14940113 -4.4151564 -1.3029248 2.8117669 5.117133 -6.348931 -1.7436737 -0.29496598 0.5590881 -5.4560223 -1.8999362 -2.068343 0.16735263 3.322728 -1.0874012 -2.2005522 6.8616605 -1.2963051 2.7988353 4.3997393 1.8113756 1.9041768 -0.7866624 -6.9020395 -4.578865 -4.346828 -3.756921 2.885076 -7.114927 -3.3079443 1.342807 3.9720392 -1.9687145 -4.295756 3.0831141 0.7493418 0.37469006 4.0032396 -0.032459304 5.222062 4.7067633 -2.5133266 1.5331985 -0.038223594 -5.623071 2.4701445 -5.0260034 -1.8432394 -5.7723675 -6.0814853 1.4258164 -3.4480057 4.331149 -0.603305 -1.6064135 -1.8462493 -4.9119215 8.697657 7.9794235 -2.9937346 -2.1810403 0.6981608 -2.6590092 -7.8255243 -9.58194 -6.7674885 -2.1679325 2.279234 0.47659796 -6.107049 -10.190175 -2.2150447 6.915608 4.0208836 0.20863727 -0.31047162 11.9072275 0.4122653 -0.7721733 -7.981123 2.9574506 -2.891012 1.3510343 6.0870824	Levonorgestrel is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin, a synthetic oral contraceptive and a female contraceptive drug. It derives from a norgestrel. It is an enantiomer of a dexonorgestrel.
50986245	0.5608879 2.4682436 1.3860155 -2.4140577 -3.3592086 -4.853677 0.091825426 1.5493766 -1.2211925 1.6568912 2.1381834 -3.1995933 0.6327612 -2.2264736 -1.303087 -1.5911701 -0.39168862 -0.2379076 -3.8624003 1.8519866 -3.119682 -5.001685 -1.809172 -4.077954 -2.1928205 1.2413267 2.2046883 3.3212934 -1.8408562 -3.731723 -1.5201392 -3.3492432 -0.18773694 2.4438787 1.9798967 3.4045208 -1.00093 2.9537258 -0.20620799 5.8387003 -2.2699788 0.47017854 0.14080414 -0.31868228 -2.5573156 1.2288915 0.4525394 0.5449281 -1.9964842 1.4968075 4.639884 0.8206674 1.0613366 2.3994458 3.0330508 0.57584465 1.5980477 -0.3723189 0.116395816 -0.5390736 0.11132485 -2.426819 0.6759532 2.0450566 -2.2615378 1.6372575 2.790582 1.2075255 0.9637579 0.52525526 1.9854391 3.3951175 -3.887731 -0.7653039 -1.8519918 -2.0643582 -3.5229757 -0.42782122 0.47890046 2.611772 -2.8153026 -3.3724396 -1.0781982 1.8064923 2.4370947 -2.6522403 -0.5999438 2.1943557 1.73407 0.15705684 -0.6340122 0.24579929 0.34823284 3.0167341 -1.2099135 2.1373007 1.9339387 -1.3742911 -2.4618948 -0.6316732 2.2164426 -0.88787353 -2.3368757 -2.553362 -1.5528023 -2.1636224 -2.7481031 -0.48700362 -0.12812264 2.8588357 -0.26404032 -2.3450701 -3.4777374 0.6882535 1.6863493 0.28528094 1.0021043 1.893155 1.0418261 1.8695389 1.2036715 -0.73825485 -1.9703397 -1.3386874 -0.029214144 -2.4761114 4.5348263 4.4608183 -0.24786028 0.9976253 3.5371897 -0.005106561 -4.303857 2.4707077 2.7118304 0.42076197 -0.20869467 0.38482338 6.2800555 0.35668078 -0.46213734 -0.5617591 -1.8716106 3.275997 4.2389164 -5.674151 -0.6615164 1.981139 0.8242792 0.57483214 -0.14888525 0.0037033036 -3.2995598 -0.518503 1.2944185 0.7068733 4.000226 1.4671988 2.9688957 -1.0596476 -4.8271203 1.4920785 -0.14163499 -3.266281 0.089204 -3.0671306 4.3191323 2.3749108 -3.1191537 0.8744886 -0.8186805 2.9476328 1.6944216 0.5623964 -0.43998712 -0.6245169 4.093492 4.793761 -1.2782845 -4.7027464 2.3523302 -0.85158247 -3.6839852 1.2369392 0.78941953 -0.057289794 -3.1761177 1.6490988 1.2605476 1.7563143 2.9005396 4.213599 2.0461168 -1.3060515 -1.5209476 0.59086585 3.0637355 1.8092874 0.10914585 -1.0315799 -4.143124 -0.3025601 1.2146239 2.9621856 -0.5171397 -1.302603 2.30337 1.0732284 2.4170535 2.1241171 1.3749362 -0.96394336 0.62846524 -0.30647117 2.3841774 0.6084655 -3.3560135 -1.7636514 2.673548 0.3853729 0.22097522 2.8157394 -2.6801698 2.215388 -5.2934937 0.7059181 -0.4257027 2.320213 -2.8927295 1.49191 1.4839754 2.6470592 -3.051209 -1.5730525 1.9646165 -0.68556166 2.1523407 -1.8291707 -1.9790028 -1.0625225 1.0801405 1.0707915 -0.43245593 -0.44431022 1.8885098 -2.5538816 -0.81889796 0.7957921 -1.9702566 -0.17760476 3.9194634 1.5197449 -1.3221068 1.3255373 -1.077942 -0.28293923 2.3706336 -1.265706 0.85179 -0.66099375 1.0154073 -4.0136137 -0.38199222 -1.2671794 -0.5378992 1.3677361 1.2168611 0.3464527 2.2483346 -2.9201696 -0.451683 0.5126665 1.5816622 3.0367186 2.9796138 0.42109156 0.037211727 -1.7992646 -1.593022 -0.554347 -2.2449503 1.0682536 -0.06458376 -0.48729444 2.1270094 -0.58369005 0.424081 0.67692006 1.3845426 -0.010245755 5.6484036 -0.17901957 2.3773031 -3.0312777 -0.58407885 -3.5557308 0.087210074 -0.18058296 3.0483425 2.0807576	2,4-didehydro-3-deoxy-L-rhamnonate is a carbohydrate acid anion that is the conjugate base of 2,4-didehydro-3-deoxy-L-rhamnonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2,4-didehydro-3-deoxy-L-rhamnonic acid.
71768169	4.099189 8.91866 3.9473565 -7.694809 4.121312 -8.520609 -4.117021 5.0005193 -6.3018713 6.365573 13.058005 -9.007734 2.956656 3.2699118 0.72280884 -5.959897 0.6451895 6.356574 -17.293047 2.8304284 -5.1240087 -6.5764513 -1.4315171 -11.589572 -7.8407755 8.06672 -0.35696152 14.384699 -6.894066 -10.035096 0.033059888 -7.411054 -4.0025525 6.1605763 14.035222 9.207067 -3.357966 17.9836 -1.1262032 6.435397 -2.940654 -9.504122 -3.9077673 -5.3389516 -13.951391 3.1333587 2.180251 1.8169458 -1.6615889 4.4958544 12.107812 2.488726 10.126473 3.8837116 8.2976 -9.729324 0.33177334 -0.6704131 -2.9854743 -7.2274723 0.17436582 -12.808128 3.3540041 14.978035 4.0899916 2.8584402 2.443157 -2.6320405 7.274638 -7.01193 0.9044751 1.3208888 -7.6846104 6.338066 -1.3304496 3.8463323 -7.7101717 8.925741 3.732112 5.0884633 -6.6347666 -0.8332323 0.121108785 8.387953 1.5045922 -0.56095326 5.991792 4.631716 16.241858 -7.1392026 0.032149807 4.874961 9.655412 -3.3406088 -3.7559717 1.0791122 5.665585 0.31980702 6.6148367 7.019053 7.743012 5.0913243 -5.6098795 -1.4705166 -13.1531925 4.3340507 1.1535265 -2.7365324 6.979148 13.516794 -9.044114 1.7403119 -13.750442 -3.5555344 5.2699075 5.8738556 -6.0724916 5.4605355 7.682123 10.024829 17.321463 1.6371868 -6.734251 0.9158819 7.46543 -26.601545 14.994948 18.741104 -1.259561 13.335169 12.940152 -8.53493 -7.563962 6.112622 11.286899 -1.0416379 6.3522987 2.2204938 19.010096 4.179591 -7.4654694 1.7002903 1.5441618 5.6500573 16.63123 -19.269829 -2.6664348 16.675339 -12.351401 0.8869387 4.335691 0.19821177 -15.232004 2.22189 -5.302614 5.9655857 4.889477 14.515589 20.966307 -3.4291594 -12.657082 6.87445 -7.8773284 -8.820132 12.054408 -1.446908 7.3079457 12.925028 -7.074002 9.924076 8.498176 13.856204 0.4982923 2.959751 -2.4733682 -0.30766106 21.668633 6.239281 -10.392764 -12.678559 0.7718676 3.211895 -7.195029 -3.539299 9.047228 4.297488 -4.947249 1.6213677 4.8966985 8.281558 6.4845066 18.629374 -0.70312095 -2.632219 0.52683544 2.552777 4.172125 7.0997396 4.222038 2.8492627 -7.439078 -1.0328319 4.7903886 3.410756 6.6301003 -4.301305 0.54674697 -2.5314872 3.5497425 2.874056 -6.1624556 -0.51641965 3.8224297 -9.924097 -1.8975747 -0.076526016 -3.3359852 -0.32599992 13.902274 -4.275268 -4.804471 8.891112 -7.183475 5.068792 -20.41981 0.052108392 -8.84018 -0.49843854 -4.0191855 6.3147354 6.072904 5.601259 -4.726101 -7.977317 4.4769087 0.38650003 15.132676 -2.3125663 -9.602717 -2.9253325 -1.3671799 -1.0632991 4.3325543 -5.5100627 5.2317204 3.9032125 -0.61880726 -0.6114627 -3.0550418 10.910545 6.7294455 3.3414598 0.9982427 1.0173663 3.6528354 -3.5149498 8.209045 -8.571351 -8.298803 -6.0124125 5.094041 -7.0922294 -1.2791389 -6.6638436 10.748181 0.40280527 3.8391018 -5.9716625 9.783995 -4.8209424 -6.4666367 -1.5809909 4.120768 1.516926 5.113225 16.609024 -2.6368656 -6.516403 8.3796015 -5.362567 -3.5048463 -0.19555417 -6.6885376 -0.39658466 10.5661335 4.9503736 4.0480504 -5.3912582 7.2059646 5.088998 10.527322 3.8632944 8.245228 -4.294801 8.018364 -8.469153 -0.63487196 4.6429534 4.511744 6.6819415	2-linoleoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 18:2 in which the acyl group is specified as linoleoyl and is located at position 2. It is a lysophosphatidylcholine(0:0/18:2) and a linoleoyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.
70680258	-4.1276565 3.1990633 -3.616076 -1.5187637 0.37087741 -5.0436106 -4.697064 0.48537302 -1.5157243 1.8224955 8.125913 -9.077987 1.4830586 13.543769 7.4822383 -0.9478154 5.892313 1.4887748 -13.988217 5.721877 -1.324344 -5.8443804 2.5514154 -7.007527 0.69504577 0.5360651 -1.1515248 10.947746 -1.0085734 -4.9178085 2.1781929 0.27233338 2.1758099 6.584702 2.9558837 4.5234537 -1.742322 5.049231 1.1552703 -3.2401366 0.1881968 0.7423999 -1.2891839 -9.711395 2.1706238 -4.31656 7.508295 -6.763256 3.2375813 5.349481 5.634402 -2.7836185 4.6320477 4.854635 -0.81737494 2.3398347 -4.022461 -5.048165 -4.2185636 -3.4634383 -6.5239844 -0.9962901 -2.0950592 5.79986 -1.6971889 -1.9983766 1.088682 1.4301828 -2.31174 5.4852033 2.2505941 -1.8357185 -1.6725029 1.5753434 -2.2988849 -3.490778 -6.6733375 10.739771 11.038601 10.335893 -1.8015 -4.3455777 -1.2166274 0.32015407 1.6594465 -0.303066 -0.6997497 -4.2578497 10.010026 -2.756565 -2.3557887 -2.120903 -0.5687649 -0.6835318 2.5112414 3.2617147 1.3300935 1.1941723 -0.5049307 -0.045765206 0.010969602 -9.240346 -7.405841 -2.42704 3.788806 3.2930918 0.2954399 -6.156464 1.1329862 -0.2170182 -5.537437 -2.8824093 -6.409021 -3.1727593 6.9093623 -2.4908922 2.0557146 0.50787735 0.5284308 6.565044 6.5204144 1.0643946 -4.532055 -0.39844862 8.414991 -9.46254 7.5672708 4.5483274 -4.4029393 4.382375 6.3371954 0.30267406 -11.1955 2.1955996 10.466897 5.5969214 -0.57040316 -2.1678045 5.153317 7.93922 -7.222444 -1.3556088 -4.147582 2.5642571 7.266771 -6.926009 -2.1480973 0.04028359 -8.363053 3.1919267 8.65396 -4.4713864 -16.64324 5.395585 -3.2959683 1.4436139 6.516214 0.30070752 0.9343219 -7.9067364 -4.918315 1.6590598 -4.2674 -2.1006572 8.58614 -4.9611635 10.902529 8.646251 -2.2738035 -2.4417193 1.4895685 2.3763773 5.4128494 -0.72242504 2.08355 -3.4378016 5.349585 2.5230775 -7.1598783 1.6866663 5.665581 -1.541961 -7.330592 -4.269281 4.489647 -4.0489397 -7.457665 6.29734 -0.20839316 1.5409074 2.3700898 0.5026069 1.550154 0.20497477 -4.8367887 -1.727361 2.4057705 -3.8104434 0.3305347 0.6937497 3.85828 -7.701613 3.1155071 1.7054253 1.2294888 -0.35645 -1.391174 -0.8790241 3.997175 1.5310879 -2.007853 8.697529 2.3290405 -1.3680128 4.446366 0.9402317 -0.74534607 6.8823676 0.9154391 -2.2333326 2.3543303 -7.6918793 -4.4875255 1.5731294 -6.7905216 -2.9774656 6.6203856 -3.316671 1.8065702 -5.1939936 5.414749 9.14005 0.08188897 -3.45292 -2.1190567 2.5523152 -3.266699 -1.2373626 1.3715457 -2.4484284 -0.95572805 -4.917592 -3.5820937 -1.2854775 0.38719925 -2.1502016 4.0418644 -0.28100953 -1.7821176 1.3734701 1.227207 3.9929166 5.520392 1.4489616 -2.9014342 -2.7620564 2.883591 -6.8006477 1.6706512 -5.6174517 0.6037477 -6.4759965 -5.672786 3.487461 -3.6738617 2.2904415 1.4503167 1.1810672 1.568171 5.7337604 2.0766656 -2.8976939 1.8175161 10.316137 11.076096 -3.2779129 3.1069963 4.5773726 3.636442 -3.8827577 -13.012443 -8.112413 -8.562164 7.069978 7.0113564 -5.1211267 6.8726807 -1.0616164 7.671809 0.7811289 0.33880025 1.3279039 8.741032 -2.6507318 2.5544753 -6.563322 3.407642 0.9934541 4.4680443 6.938937	Caulophine is a member of the class of fluoren-9-ones that is 9H-fluoren-9-one substituted by 2-(dimethylamino)ethyl group at position 3, hydroxy groups at positions 4 and 5 and two methoxy groups at positions 1 and 6 respectively. It is isolated from the radix of Caulophyllum robustum and exhibits anti-myocardial ischemia activity. It has a role as a metabolite and a cardiovascular drug. It is a member of fluoren-9-ones, a tertiary amino compound, a polyphenol, an aromatic ether and an alkaloid.
11966274	0.5083503 1.2651961 -0.3433349 0.16760077 -2.9270334 0.3663299 1.4625435 0.71158326 -0.058222298 1.0109897 1.8757513 -0.42927194 0.9342061 -0.29692775 0.73122674 -1.7398808 -0.5188844 -1.0310454 -1.8201356 1.289247 -2.0197904 -0.82565993 -1.6809993 -0.37490872 -2.2204158 0.27862328 -0.85469043 0.48518243 0.10014808 -2.1921906 -1.7778685 -0.4873121 1.0883923 1.3038193 1.3593659 -0.06993157 0.03593242 -0.28060204 1.7645857 0.50576985 -1.3103378 -0.7623982 0.7301518 -0.3405562 -0.4746301 1.0163358 1.7171342 -1.3200235 -2.0086591 -1.3930554 2.1372514 -0.71733266 0.8932303 1.1331055 1.4471252 1.2465118 -0.4634527 -1.0412214 -0.47704563 0.28744593 0.63209695 -0.14352748 -0.35007897 0.39729956 -0.86325365 1.2454612 1.1679295 0.13818388 0.062230557 -0.8338311 -0.00090739876 0.76578856 -1.2554944 -0.76451 -0.8651746 -0.17574045 -0.9647064 0.5652453 0.22749332 0.67850924 -0.7889908 -1.3116007 -0.25922248 0.7240337 -0.18003659 -0.79764676 0.33048257 0.1605942 1.2228242 -0.14504386 -0.1867352 -0.65206516 -0.18301871 -0.5252986 -0.6615738 0.45418632 2.178609 -1.1741941 -0.4765596 0.1440943 1.3286518 -0.52168304 -0.79935133 -0.38093948 0.074072406 -0.42988035 0.632643 0.08800511 -0.023250982 0.9125049 -0.6723169 0.5688278 0.2758247 0.086226195 0.14828376 1.4762862 -0.41548178 -1.547334 1.0004785 0.3839273 -0.1752561 -0.84524566 -1.769979 0.109000795 -0.89874065 -0.7850529 0.46277797 1.286654 0.5118551 0.2358141 0.7228293 -1.0280277 -1.5736179 -0.02143074 0.9572369 0.18966994 1.7480202 -0.99557364 1.4669994 -0.107156634 0.61638975 1.7125525 0.31418768 1.0760875 2.0856743 -0.7540494 -1.5233577 2.1175685 0.8436032 -0.31482735 0.75529695 -0.20787787 -0.9922005 -0.24424426 -0.2598432 0.82348233 0.9068859 0.4471072 -0.68585026 -0.23753293 0.13503876 0.5485486 -0.82978165 1.2889951 0.11880003 -2.9623725 2.5037704 1.1832534 -1.4138305 1.0531936 0.1156643 -0.17007211 0.37424538 0.22609824 0.88187665 -0.53596187 0.90354043 0.4726464 1.5735135 -0.06325421 -0.3455496 0.20262356 -0.99071884 -0.59061766 -0.9284812 0.6402039 -1.6707311 1.201998 0.6787212 0.30871814 1.4373856 2.1805193 0.39697218 -0.034540594 -0.1770927 0.29918978 1.500998 -0.27409363 0.77623683 -0.10526156 -0.3551644 -0.61145914 1.7753226 1.674779 0.36878565 -0.2047584 -0.03127142 -0.6004781 0.3695925 0.9251033 -0.3363126 1.1645488 0.7599505 0.11398046 2.060844 -0.6696325 -0.8040563 1.3704468 0.81714696 2.2893898 1.80102 -2.087672 0.11025265 0.80739343 -1.9633363 -0.8362568 0.40774792 -1.4285508 -0.012485072 -0.10232513 0.7387871 1.8037599 0.81716424 0.8007201 0.5441246 -0.4520233 -0.67090297 0.7715906 0.7741319 -0.02436322 0.8778829 -2.4249463 -1.6332839 0.7618407 -0.6180396 -0.3868624 1.0830233 0.44765425 -1.6033957 -0.5470243 0.39683497 -0.2976276 2.035174 1.51006 0.20235339 0.7694378 -0.116263285 -0.8795574 0.17300643 -0.83404386 -0.08553586 0.61689055 -0.9937072 0.5280589 -0.061249483 -0.96285284 -0.037658688 -0.43389073 1.889048 0.07004763 -0.83753145 1.0472385 0.85890716 1.0381688 1.3310646 -0.9669273 1.6737645 0.6215517 -0.10471621 -0.7478045 0.40848416 -1.221138 -1.6089747 0.8055967 2.3066301 -1.5649612 -1.1725007 0.5929186 -0.025840886 1.2427653 1.8776945 -0.59166044 0.87256086 -1.0173441 1.3750938 -0.2473958 0.14636573 0.86281 0.6051131 -0.78821063	Antimonate(2-) is a divalent inorganic anion obtained by removal of two protons from antimonic acid. It is an antimony oxoanion and a divalent inorganic anion. It is a conjugate base of an antimonate(1-). It is a conjugate acid of an antimonate(3-).
5461016	1.722633 1.504457 1.0617445 -3.1077104 0.07487908 -2.1092372 -1.3148198 2.5669258 -2.697241 1.7742586 2.6572196 -3.4977653 0.544869 -1.714283 -1.5612642 -2.896927 -0.5290756 1.3781273 -3.28769 -0.30197468 -3.1825352 -2.2965958 -0.35814834 -5.3952622 -0.62689716 3.0818765 0.71273655 3.1624687 -2.2424161 -3.3677554 -0.78077096 -3.3648567 -0.09172951 3.1178164 2.4161155 2.144927 -1.609768 5.83622 -0.5312246 4.605226 -1.6789696 -3.5682428 0.5290513 -0.86758995 -4.2010117 0.5848172 -0.87323534 0.85824084 -0.43206885 2.159405 3.4010317 1.3058674 2.7390945 3.4429069 1.885135 -2.1568143 1.6184762 -1.708163 -0.26064664 -0.9490803 -0.287737 -4.215274 0.39553058 4.6822195 2.260602 0.33403268 0.11179477 -1.0440505 1.8372955 -1.0690213 0.44538146 -0.30954063 -2.68441 1.0933326 -1.7196624 -0.39794913 -0.4590853 1.5318882 0.08041117 0.3181514 -2.303746 -2.0516515 -0.32651335 2.635614 0.94571275 -0.20514876 0.59281963 2.097124 3.4323359 -1.7975934 0.6099607 3.5592387 1.4168763 -0.056366254 -0.24227455 0.24978921 1.0271013 -0.095428355 2.0201662 2.208774 2.1374114 1.133104 -2.1344616 -0.6422502 -4.3173018 2.244741 0.7358189 -0.31556967 1.2027843 3.5738125 -1.9789506 1.9603114 -3.5810907 -0.70369494 0.55474734 -0.0998204 0.66503656 1.0845015 2.4759152 3.3667073 5.1408114 0.64032423 -2.6698892 -0.90338135 0.83556986 -5.179581 2.7377052 4.022743 1.0999337 2.194703 4.8050504 -2.949531 -2.2381365 1.7003312 2.5721953 -0.19069615 2.1665046 0.83537745 6.450156 0.0352899 -2.4363484 0.5266488 -0.28712872 2.7456822 4.5750318 -6.0364747 -1.765252 4.1010814 -2.3860838 1.2186382 0.76992995 0.25526732 -3.675226 0.53889126 -1.8128034 0.9150885 3.0527034 3.848615 5.626939 -0.26834068 -5.2727723 1.310824 -2.2329044 -3.507695 3.0166223 -1.1928387 2.3492079 3.790346 -2.6884172 3.227966 1.7206583 3.66491 -0.37618253 1.0349561 -0.7635073 -0.36761087 5.232628 2.5642965 -3.7830875 -5.6436667 1.6903497 0.64257276 -2.1085165 1.1918719 3.0754652 1.191033 -1.6999372 0.9608485 1.7041649 4.0438046 1.7544794 5.716344 -1.1976104 0.09073758 -1.5742526 0.5359769 0.9022789 3.0980945 1.7879102 -0.032331474 -3.5134609 -0.59241515 1.5399146 2.7352796 -0.20177966 -2.837672 0.80613416 0.69415957 0.39111462 1.2154905 -2.213711 -0.49933872 1.953269 -3.6302514 1.383685 -1.0485286 -3.7324479 -1.9747663 3.006775 -0.78228855 -1.2321262 2.2934966 -2.7823212 2.5870688 -7.463304 0.5671482 -1.0936588 0.24839975 -3.343642 1.9241353 -0.18618211 0.71109414 -2.7180064 -2.267447 0.97065514 0.6127532 4.9972286 -0.47621274 -1.2618864 0.7881712 0.48717573 -0.8502847 0.9758733 -0.8901648 1.7265294 0.23860009 1.5509071 0.105494015 -1.9684837 2.2043219 3.245667 -0.19395366 -1.1769266 0.9171715 0.5023257 -0.9647147 3.1137705 -2.549773 -2.545047 -2.7360592 1.5910153 -2.64509 -0.2519593 -1.8790009 1.8953928 0.84697366 -0.09387505 -2.938671 3.58242 -1.3519927 -2.2175562 -1.2207586 2.714837 2.3792558 0.30352753 3.3458166 -0.578974 -1.3351033 1.6257342 -1.7989709 -2.6819196 -0.35238004 -1.2786275 -1.6260493 3.812163 1.3799543 1.1840612 -0.8990998 2.5067315 1.707962 5.3917694 1.6380491 2.8596725 -0.58448464 0.9744092 -3.7517846 1.6163738 0.05500485 2.6182635 2.46596	Nonanoate is a medium-chain fatty acid anion that is the conjugate base of nonanoic acid that in methyl ester form has significant nematicidal activity. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a nonanoic acid.
122850	-2.5684245 4.4007645 -2.6025658 -2.2360168 1.1493655 -8.948887 -3.5779154 2.2089775 -0.9161491 1.644939 5.034403 -7.073653 0.84841454 9.597723 5.803203 0.5116354 4.307003 0.14467782 -11.314361 4.3726563 -2.9338002 -7.012591 -0.004727319 -5.410299 1.2381889 0.80623007 0.6153801 7.43512 -1.2971277 -2.0681977 0.2672913 -2.4162965 4.3893943 4.5603786 0.86692816 2.5186403 1.335591 1.9426587 -0.8454609 -2.4943655 -3.2581172 2.43188 1.2849355 -5.456997 0.7291924 -3.7078016 6.8837404 -3.079541 0.73883414 7.6546283 5.6123886 0.02754885 3.7168896 2.3679466 -0.18716434 2.3763404 -7.7212 -3.210151 -2.751904 -0.67394596 -2.592704 -1.6018516 -2.2209938 1.3909074 -0.8106586 -1.6534534 2.1124215 3.110577 -2.2392564 2.6194644 2.872887 0.75229806 -0.098408125 1.5902873 -0.9863335 -4.9528832 -7.2223086 9.358087 7.6443143 5.5236435 1.874141 -4.232868 0.2906857 -1.3523647 0.18740433 -1.9059743 0.9785501 -3.2538128 9.004457 -3.9193869 -0.26670521 -5.711457 -1.1891509 0.445077 0.26914194 1.2804661 1.92088 1.6642077 -5.938943 -0.87974066 0.8300015 -7.015156 -8.755044 -1.5588386 7.419957 1.6841645 -1.3346897 -3.2236547 2.0609684 -1.062427 -4.680828 -2.4330823 -1.3684318 -1.5548699 8.499599 -4.962036 2.4825618 -2.1265523 2.427537 6.6911197 3.5875092 -0.0008745864 -6.0223246 -3.1556056 7.896062 -7.300019 4.785163 6.2278233 -3.7828043 2.7433045 2.6265805 1.7237943 -7.749924 -0.32461375 10.624154 6.190297 -0.16426034 -3.221746 3.9573355 7.2989826 -2.4623754 -1.3399591 -0.80911607 4.4478245 10.518946 -6.210298 -1.8428639 1.1523976 -7.8649597 1.1639225 9.013722 -3.1541739 -14.142447 2.7722719 -3.2396927 1.7898208 7.732212 0.018390223 -0.8608032 -7.853603 -3.1963806 0.4951679 -1.615277 -2.9805532 6.6032743 -2.6238074 12.524581 4.0130563 -4.031881 -6.818957 -1.3233299 1.9906727 7.422846 -2.429977 1.6001023 -2.4644382 3.5163813 1.1254867 -3.3942397 4.913682 3.0453558 -1.4084449 -9.720946 -3.5290315 2.9482229 -2.276292 -4.134351 0.7793207 -0.2557975 1.2052766 3.9045804 -1.0502551 0.85713917 1.3967154 -6.470237 -0.13016996 5.044573 -2.5294228 -1.5593373 -0.8466935 2.250745 -9.697732 2.2561717 4.1476274 0.8779402 -0.78640884 -1.2162403 -2.5448422 5.4418683 2.8151765 0.2641433 5.510148 0.17029572 -2.6900263 2.5792148 1.9883361 -0.89362895 3.4282088 -0.51523334 -4.182185 2.6171854 -9.347432 -5.416228 -0.5367336 -5.7162957 -3.1906614 3.8755016 -2.5877445 0.68856883 -3.9093761 5.182475 8.056615 4.0350523 -0.95366627 -4.5140047 -0.48411596 -2.380155 1.1924437 -0.06808622 -4.3734336 -0.7885099 -5.572474 -5.550439 0.4788539 2.1717145 -2.4262354 1.4698962 -0.64686453 -2.2126482 -0.07187145 2.7987943 7.9906874 0.3601147 3.20428 -3.2312322 0.07105979 3.1997988 -6.0606494 -0.90424377 -3.5967686 -1.4083155 -5.142161 -4.766574 2.6887033 -7.879096 -0.41161317 0.332892 1.0769843 0.64109826 4.4786654 3.1570487 -2.9270468 -0.611475 9.116566 9.182454 -1.3322135 4.0868034 5.0439057 2.5860555 0.54877853 -9.267585 -6.9288025 -4.101335 6.9794865 6.328311 -6.192692 1.6317621 -1.1506363 8.315324 2.25907 -0.71780235 -0.49614513 8.237501 -1.0992151 1.8082769 -6.445274 4.4733086 -4.1964507 2.5059938 4.410624	(+)-dihydrokaempferol is a tetrahydroxyflavanone having hydroxy groupa at the 3-, 4'-, 5- and 7-positions. It has a role as a metabolite. It is a tetrahydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a kaempferol. It is a conjugate acid of a (+)-dihydrokaempferol 7-oxoanion.
49791975	-2.9685376 7.9025416 0.5842012 -5.2617283 4.4409127 -15.328153 -6.9278283 6.965087 0.97051764 7.156107 9.052105 -12.937626 -2.368354 10.201311 7.25529 -2.6578975 1.2607441 -2.8871984 -20.166306 7.34979 -10.905753 -8.803277 -11.158259 -8.0694275 -3.5613916 2.046447 -0.80561286 7.428358 0.7835137 -10.950909 4.2210197 -0.7948204 1.3995563 5.847373 10.003037 2.027388 0.2654608 8.719031 4.4279556 -1.7338352 -7.241904 -0.16955534 -0.07548708 -3.39704 -6.1160645 -1.3154029 5.676868 0.305137 -0.3754783 10.956832 10.691456 -2.894956 7.434283 5.3654213 6.1937323 -2.3764465 -1.2390035 -2.306232 -5.692385 -3.662457 -2.1488461 -3.6976686 4.1590075 3.9996164 -7.1496916 1.4446707 1.8695278 -0.5773438 -1.3807411 1.4992338 -1.2494569 1.8530583 -7.831453 1.9432063 -3.9775882 -0.5541097 -8.892649 7.6054897 5.4270177 7.0530934 -3.6495686 -5.414826 0.6763857 4.9587407 2.7865894 -0.84796685 9.49726 2.0526462 7.2806253 -5.094491 -1.5208144 -4.2350936 0.10820382 -0.7822447 -2.2997754 -0.28501737 2.012798 1.4561638 -4.2762256 -1.9433503 0.80313134 -1.8919476 -9.58017 -0.9979423 7.1382494 0.16170608 1.8881775 -2.0769675 0.67352474 7.097362 -9.090655 -2.374599 -5.4406776 -4.8261156 12.21466 -5.2022305 2.6189146 5.044858 8.418087 8.566292 9.416738 -1.2416863 -13.523347 -0.7569572 11.646495 -12.907446 16.237185 10.351304 -2.0846853 6.547076 7.39825 3.0449371 -14.34114 10.594184 15.69025 3.7065232 1.1615127 -6.4785123 13.022966 8.462989 -2.4114525 -1.9879105 5.194982 8.497434 16.281698 -9.222969 -2.0924315 11.42581 -14.451484 1.9165982 11.340521 -2.5506928 -17.639666 3.2809005 -2.7006593 -1.0996 11.552078 6.4456544 10.443136 -8.171729 -6.381131 -0.955466 -11.640664 -5.035094 5.675414 -8.735745 22.725555 7.3317823 -5.220544 -0.49693146 2.0912256 1.0158038 10.931806 -4.126126 4.059775 -4.7792544 9.074087 1.6777499 -5.006005 -1.155275 3.6573112 -0.16043095 -5.081394 -2.7871153 8.656606 -3.6447241 -5.5045147 -0.06595458 -1.6663145 -1.5509541 14.249689 0.810891 -0.7023895 -1.4875494 -5.5026197 1.1246555 -1.6698155 -2.8345313 0.8907218 0.45541197 3.2771246 -8.365305 4.073178 6.752768 2.3095546 1.2965455 2.7854476 -4.374847 6.989289 6.5080786 1.4496868 6.3459067 2.4353065 5.7509904 2.0505466 9.234194 -1.0411719 6.397742 0.72705907 -4.3905716 0.7308383 -12.948651 -6.750455 1.1745517 -8.573172 -4.688473 1.0029984 -3.620054 1.236424 -1.8561534 -0.81965613 8.740004 -0.7465679 -2.3726368 -0.55952823 2.7052202 2.9709666 -0.011326626 -1.54872 -2.4299512 1.4168296 -4.955708 -4.4724674 -1.7404064 2.9123724 -1.3802788 1.5556347 -2.5598035 -6.7120976 0.003341861 6.8929286 7.187257 3.9584837 2.7958329 -1.6303737 4.474097 2.6011286 -13.561349 -1.9644601 -4.939115 -2.7573252 -4.2841816 -2.4272423 3.817201 -3.3603458 -1.0619562 2.931051 4.010556 5.7092547 4.1869183 0.58419156 1.3678546 3.2214239 5.8349814 17.674639 -2.612984 2.9050252 1.2167912 0.4092646 0.56029636 -4.3233323 -6.523736 -2.2020562 5.0820413 6.7280455 -6.8188577 1.2131759 -3.8321462 7.0488257 -1.5267222 7.066579 0.06873812 10.769269 -5.146928 1.7105199 -10.641773 1.0641685 1.884567 3.4929543 3.5193768	O-demethylpuromycin(1+) is the conjugate acid of O-demethylpuromycin; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an O-demethylpuromycin.
70679251	-0.035857067 4.6269627 1.752089 -7.0207043 -1.0583234 -7.433993 -2.932083 3.6103196 -4.0893764 2.1772594 5.189931 -10.238048 -1.8242434 0.16766521 -1.8445473 -1.7708937 -3.6369724 0.924747 -9.187134 1.3362443 -8.086577 -4.750023 -2.607014 -9.782815 -2.4913435 6.064494 1.5481946 6.8827763 -3.5470972 -5.6038804 2.329916 -5.689302 -2.8583994 5.402472 7.5991116 5.066401 -4.6073365 8.548938 -4.085446 4.685293 -2.554563 -7.8207703 -1.8475134 -2.3862026 -7.8607826 0.2936964 -1.1263041 4.186472 -0.9174917 8.169524 6.414996 2.030197 4.4052963 3.4404626 3.6717062 -4.333508 3.6713967 0.7336494 -1.1162736 -3.4354262 -1.9365048 -9.717934 4.5550847 10.378876 1.9602085 0.510851 2.3226888 0.14757168 -0.12181689 -1.6129336 -0.45470297 2.6037018 -4.6645865 2.880875 -3.5693457 0.18785094 -2.6210191 4.8500237 1.2455331 3.7264557 -5.932251 -1.1749794 0.32727256 5.589775 3.0149276 -3.72232 5.6237817 3.2985291 10.807267 -2.0726159 0.5836232 1.2004054 2.2875552 -1.3417565 0.791346 3.1956558 -0.9270952 2.3004417 0.28527957 4.8900824 4.749515 3.4571772 -4.5479617 -2.6509116 -3.4212148 0.7961825 -1.9647399 4.847058 1.2167994 5.0010624 -4.024162 -0.5564141 -6.661333 -1.0891689 2.946103 -2.5112507 -2.2568314 3.8115504 5.127516 7.7851906 7.6276217 5.144505 -7.5168943 1.031079 1.1783744 -9.329437 6.477035 10.653994 -1.3274392 2.067884 9.318513 -2.5975664 -4.698121 3.1685555 5.3744144 -3.079646 1.3364851 1.7103295 12.724132 -1.7831755 -6.5865593 -0.20574209 1.3667241 5.7719765 9.219858 -12.040911 -2.5367596 7.1754622 -5.520736 1.1816497 1.5583417 -0.27314436 -8.794042 3.607501 -0.9936527 1.4416481 4.657218 7.925747 9.863977 -0.727149 -6.1447606 1.561779 -3.638711 -6.9142427 4.2191787 0.78011674 6.7287045 3.9969978 -2.8605876 5.757134 1.0060943 8.755376 -0.54655313 -1.3174632 -3.384473 -1.4785609 11.133113 7.073544 -10.1965885 -13.146647 0.56831044 0.5833302 -4.727498 2.3614895 5.539992 2.5306914 -0.67975485 1.2987381 5.5518184 8.44169 3.139085 10.515547 -2.7581146 -2.170204 -0.23995113 1.7411121 0.6217156 5.237837 3.5833716 0.90289164 -3.0284512 1.5824592 3.4593904 3.3265593 3.1772127 -4.938659 -0.038374603 -0.34670514 1.3284465 0.541939 0.65280735 -2.1502445 0.7011643 -4.1343594 -2.2664402 1.2537243 -5.032933 0.5832755 6.656974 -3.6779451 -2.5227666 2.8606057 -1.6540319 3.5645633 -13.145904 0.50996095 -4.600013 1.6972377 -6.707556 8.150309 0.18485731 2.829715 -4.564506 -2.2910714 4.265687 -3.128104 6.8436093 0.80529284 -3.9491725 -0.19317262 -1.752888 -1.294653 3.0510893 -2.7407627 5.9394426 3.071539 -1.8536047 -2.038159 -4.436815 5.034381 5.4550767 0.7816342 -0.11233508 4.578209 1.1191885 -3.131833 3.8326283 -5.8289504 -3.8507395 0.8985794 1.867 -3.6340148 0.037497424 -1.8678367 4.2764974 1.9815574 2.843052 -3.1678886 7.272896 -3.123445 -1.7756823 -3.756776 -3.0950298 0.5431429 5.8433905 8.145843 -1.3032649 -2.7666826 3.6185474 -2.9443207 -4.1970897 0.3697455 -2.2562654 0.02442941 9.855958 1.5704536 -2.457625 1.2500795 6.7625885 4.4682274 6.4952555 2.0124118 6.7632856 -5.5751834 -0.19471997 -9.198557 0.567573 -0.08258751 3.6460395 4.146853	4-hydroxy-15-methylhexadecasphinganine(1+) is a cationic sphingoid that is the conjugate acid of 4-hydroxy-15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecaphytosphingosine.
24906314	3.9357603 15.44905 -10.656417 -17.61153 -9.985157 -4.406887 -17.33034 9.0216465 -6.761606 11.141382 14.608165 -22.751379 10.06601 33.66183 9.923347 -15.439811 15.74989 -0.723704 -26.238722 1.30685 -4.6873083 -11.037633 -2.9527116 -22.17088 -11.107061 3.641483 1.1393069 26.512825 -11.435543 -10.032458 -5.387139 4.907168 6.911882 14.525982 10.068898 13.170688 0.58734465 13.096041 1.0076098 0.6370493 5.1271043 -6.6991014 -2.374651 -19.827568 -9.7985115 -3.3754966 8.7315 -8.320614 0.53996664 13.366683 13.942508 -3.4323819 13.861445 21.849295 9.373161 5.1604896 -2.2504327 -8.154477 -4.1634912 -3.7353668 6.3402143 -13.742001 -6.63389 17.095596 -6.66076 -0.1723108 2.7302704 6.1333537 4.7069535 1.1955742 13.759172 6.4351683 -21.804249 -2.7032902 -7.777581 -0.77070856 -13.150048 15.007294 21.694284 10.255409 -1.6468229 -8.085926 3.2477858 8.844645 4.09002 0.38804847 -1.1671098 -0.46764246 15.004637 -11.504381 -13.789099 -1.6399417 12.395932 -3.334685 0.04395224 5.4446893 7.303984 3.1183975 -2.4592571 5.902365 5.49179 -22.35739 -20.087404 -11.776464 -4.725342 6.854611 3.3732157 -4.939839 8.9866905 3.6244812 -8.494028 2.921843 -23.597149 -9.707992 1.1130491 -10.006208 -0.1745413 -0.09614268 8.459089 24.120596 20.351019 -3.554533 -1.6420636 -2.5583727 10.473325 -24.411222 21.23598 9.723376 -9.044896 11.969746 14.840439 -11.165509 -20.016338 -2.2859428 25.859306 4.741342 -1.0014873 3.014133 30.38934 17.088825 -19.337645 -4.6347127 -8.864372 15.675336 13.737862 -32.729668 -7.6575656 3.9395719 -26.613148 7.4890366 1.5119498 -7.9121957 -43.41286 9.747212 -1.7798901 -3.9065695 11.276136 20.728289 17.97202 -19.064983 -13.37187 9.513151 -4.4302077 -16.297007 11.197297 -1.6488144 8.423585 15.127568 1.1445227 3.914497 -0.33504426 7.348525 6.391203 -0.16570072 -1.1717978 -7.8534126 21.674215 11.361149 -5.722164 0.08744465 10.973029 -3.468295 -14.929326 -8.097572 18.306063 -3.2222087 -23.540194 11.002237 6.9180384 6.752973 20.58636 16.496904 0.24308972 -9.742501 -3.6419733 -0.1088478 7.591317 -7.2541056 6.5599594 -1.4091442 -3.301516 -7.624538 7.8958974 8.585669 -10.918188 -3.8161817 -2.6130352 -10.624473 14.800718 3.0503874 -5.435303 23.875103 10.299373 -4.1050334 16.557108 -0.67111367 2.0563273 3.9427192 8.503766 -2.6420703 2.5073 -7.1658936 -17.05605 5.7483597 -27.497292 3.738989 12.120909 -9.775465 4.415517 -6.884913 4.357712 14.226578 3.1033905 -25.497103 8.339796 3.1237073 12.050933 -2.5015311 2.986206 -6.6211586 3.95581 -3.399112 -7.178137 -5.651864 -2.7463117 -2.8313305 6.4414964 2.5391228 -6.1745424 6.901058 9.13288 8.168449 4.203981 5.2253165 -2.8635392 -1.106627 19.780493 -9.609033 -2.28003 -19.49353 0.94171125 -17.706938 -14.008403 8.443916 -11.660026 16.945044 6.0799203 1.2588573 1.0906047 1.8500867 -8.243109 3.6602356 15.022864 16.870207 9.099084 -1.6841341 4.739445 12.03046 5.0249147 -8.589192 -24.664083 1.7585161 -10.684344 3.2253585 12.588926 -4.1816187 1.349223 -3.9560332 19.415398 -2.1461697 8.766609 5.63606 16.821138 -5.6829386 2.2789543 -14.466067 7.5144053 10.572244 2.8815074 8.2595215	Ferroheme o is a ferroheme having a methyl group at ring position 8 and an isoprenoid chain at position 2. It is a heme o and a ferroheme. It is a conjugate acid of a ferroheme o(2-).
834	-0.7093778 3.0550709 -0.9913752 -2.8976989 0.27083758 -5.7207174 0.647984 2.9387105 -2.1787047 1.3437958 1.8907034 -6.31829 0.6043322 -1.302372 -1.6214435 -2.203805 -1.7467656 -1.2175071 -6.5845256 4.042302 -4.28548 -4.2935 -3.4726264 -5.674194 -1.1813033 3.4323242 0.93000597 2.1435497 -2.9405413 -4.8840346 -1.0324261 -1.5348518 2.1253338 4.983019 2.7478418 3.2021048 -3.2223434 4.297781 1.4421463 5.2636228 -1.5803376 -0.55512774 -0.07123867 0.5495959 -5.9421816 0.72989124 -0.42489383 1.4276949 -2.9319005 3.0730948 3.1587486 0.99130434 0.124021366 2.7216978 3.2771735 -0.49721992 1.1354246 0.23724142 0.436005 -2.4543846 -2.2101445 -5.131212 3.9179835 6.78872 -4.310745 3.4005446 2.0170841 2.3589458 -1.8830178 2.0703664 1.912601 3.0083776 -3.6819303 -0.55958056 -2.888938 -0.45359457 -2.0528028 0.93896127 -1.0754613 3.1315339 -5.0067396 -1.4757046 -0.27750456 3.132975 2.5712762 -3.0123422 -1.0814304 3.0739884 2.2471404 0.15126023 -1.1943579 1.061312 0.037382457 3.3507562 -1.1312169 0.21264012 0.43245852 -2.045874 -2.1607347 1.2268426 2.3627996 2.9224095 -1.5437678 -1.6701238 -1.7183771 -1.6010773 -0.389062 1.6829245 -1.2274781 1.3861327 -1.0088401 -2.1464562 -4.336577 0.04738032 -1.5270656 -1.5019039 1.8541434 1.7534764 2.7703881 4.308855 -0.05313994 1.2775595 -4.3918695 -0.8774006 0.6936157 -2.1920404 5.7413864 4.1622057 -1.9287614 -0.78875434 5.455575 1.1668495 -2.1366599 3.4652512 4.171539 -0.5488812 -1.9702193 1.2356076 7.866627 0.10962629 -0.22614135 1.149326 1.381705 4.189895 7.741193 -5.5028944 -3.0570421 4.8647356 -3.0254543 1.6878605 1.8747768 -0.66467506 -3.7860224 1.5342596 -0.3630316 1.9889886 4.0928974 3.662414 3.1582308 -1.9908985 -4.7862015 0.6976847 -0.8434731 -3.7123196 0.44368273 -4.5571246 7.2427073 3.6870847 -1.9237535 0.29332215 -1.595145 1.6901094 1.8179549 -0.20262827 -0.21999675 -1.365537 9.422529 2.986032 -4.663488 -6.036841 3.135127 -2.5437472 -4.6584635 -0.35589236 4.415801 4.479812 -2.5431156 -2.298252 3.642724 2.0375788 4.530391 4.1196914 1.7181516 -4.0569425 -2.734382 1.6951368 0.34883958 1.8346453 2.0204008 -2.682053 -5.2541785 -1.9728389 0.9292056 1.9393535 -0.13924308 -1.0545673 2.7351723 -0.5099316 3.2756128 1.0598106 0.3884207 1.3274217 0.24659646 -0.37339795 3.0294242 1.3537484 -4.2532187 -0.070760585 4.4183607 0.22639896 -1.8309522 2.8944662 -3.0575588 3.4830227 -8.751141 0.45740402 -3.8514593 0.6573129 -4.185282 3.4339707 0.95260966 4.4451985 -3.8623784 -2.826814 0.7144504 1.2746176 3.2850337 -0.49664083 -0.7031378 -1.6066211 1.3613203 0.11006591 0.20947695 -0.42698285 0.06847584 -3.1627889 -0.10703208 -2.850949 -3.54043 0.46658462 4.794807 1.6481364 -1.6648542 1.8880197 -1.6454779 0.75542414 5.023633 -5.4337955 0.3738656 0.36673808 0.33843333 -4.494014 -1.1896272 -1.0189849 2.7234428 0.50167686 5.9624705 1.0270612 4.8290577 -2.3001816 -2.658341 0.13173315 3.7093298 3.7911057 5.02392 0.714107 -1.0272914 -1.1989514 -0.84260833 -2.856885 -3.628524 -1.8296884 0.35394555 1.0297123 4.645979 -1.1544238 1.0615687 1.1595 3.5299551 -0.13959765 7.5717487 -1.4412383 3.0123048 -2.4046602 -0.3287089 -4.5661426 1.0999328 0.5543772 3.447009 1.7785289	Cystathionine is a modified amino acid generated by enzymic means from homocysteine and serine. It has a role as a metabolite. It is a member of cystathionines and an organic sulfide.
214356	0.11034924 9.668216 -1.4865144 -3.0153148 4.154015 -9.224356 -11.084168 8.190401 0.16341133 6.1931252 6.3777394 -7.322651 0.28087154 9.73361 2.2204418 -1.8208832 3.623619 1.8055214 -14.745173 7.317831 -10.956326 -1.8832222 -7.5416737 -6.821047 -6.6499557 1.4234794 -1.5784093 6.6021466 0.21911593 -6.4785204 1.6337609 2.874396 5.173283 5.352927 3.1709075 1.282878 11.168743 4.1380982 0.8587545 -5.0865393 -7.2657876 0.408057 2.3172684 -4.0117145 -8.155674 -0.71727234 7.4178033 -5.33413 -0.76296467 -1.0897148 7.889282 1.292485 7.4215097 3.3127818 0.64622784 1.1090002 -1.2138226 -5.9928474 -6.4608116 -5.04 1.7231672 -4.9772043 4.6586742 6.9117723 -1.3131341 0.12788539 -0.5774019 -3.3310041 2.3544126 4.9125605 -3.2811635 2.2164085 -4.040613 1.8156953 -3.4685483 3.2809792 -2.2772686 5.502368 8.379511 4.5824914 5.0474033 -1.6600323 4.686263 1.2738545 -2.62155 -2.2692797 8.702008 2.1989026 10.95251 -5.1389837 -6.075021 -9.866072 3.3207874 -3.821935 -0.73968726 2.1372793 2.437748 -0.77326113 -4.0254354 1.4849159 1.3958167 1.3341036 -4.349811 -2.5858479 -0.13690168 0.94540614 2.7371314 1.7994528 0.9044124 8.806385 -4.3691707 -4.0131607 -2.6774287 -5.623435 6.5334015 -4.589735 2.040617 4.033117 5.3321633 6.302848 7.124081 -4.9571342 -12.662299 1.5839491 5.7730346 -4.790444 11.5275135 8.909876 2.7852123 6.0424643 5.422283 1.5432998 -12.188486 5.5275316 14.5510435 4.652439 2.516462 -5.2502346 8.034658 5.125682 2.1082945 2.3666663 5.961786 5.960756 10.193678 -13.958248 -4.503114 9.562474 -12.803628 3.5933838 10.359262 -4.929173 -11.972707 1.7067513 -3.5949042 0.55335975 8.961536 6.5581098 6.064397 -6.4081516 0.77388275 -1.6153567 -10.364437 -3.1672704 -0.16331019 -9.214172 18.265726 1.6771646 -3.556136 -0.97092795 0.6674975 -3.7212372 12.723835 -4.36444 7.7576222 -6.296783 6.042407 -4.158083 -1.5213227 3.0742602 6.693488 -1.1350015 -1.8017848 -3.4224658 13.0690365 0.2846958 -5.610079 1.6151448 -2.2242334 -2.065822 16.24273 -0.6028912 -2.4137087 -6.0409102 -0.4077661 -1.9460781 -0.63996327 -5.233872 -2.726022 -0.76803535 5.075684 -6.05571 4.6431913 1.6867343 -0.59626627 5.195136 0.30634943 -3.2565837 10.509725 6.0826197 2.0866435 8.147211 5.2873316 8.498424 5.847851 5.7754307 -2.3598833 7.7136235 -0.7404009 -0.78174335 4.671456 -16.154835 -9.308827 -2.9302661 -7.83417 -2.5838938 1.8811866 -3.156304 4.9604306 -5.145614 0.8246814 11.045089 1.5702853 -1.085733 -2.0036342 3.0679219 1.3333557 4.002266 0.9060691 -1.0144925 2.8281448 -5.7012663 -7.1030464 3.6577854 3.449257 -0.5971539 3.7422154 0.5741185 -6.703342 -2.1346653 6.18819 7.644747 11.264329 -0.33019334 -6.6321263 2.124178 1.5806079 -10.243587 -1.4482721 -6.20916 -4.5404673 0.9962592 -2.8155923 4.8548994 -5.0015893 -5.314066 -1.9521518 -1.315168 0.6083152 1.6422337 2.2345972 2.492051 4.0508103 3.1556325 17.724533 -5.675049 0.6755204 -0.0991637 -4.631751 0.78632295 -1.204107 -6.0127525 -6.34436 5.337018 3.1664743 -5.9377036 1.0409529 -7.2022104 0.048922516 -1.6704893 5.866704 0.58598673 7.9307876 -5.711278 2.2658434 -6.937851 -0.011750102 6.792689 4.141099 2.630074	Fosfluconazole is a member of triazoles, a triazole antifungal drug and a conazole antifungal drug. It has a role as a prodrug. It derives from a fluconazole.
5893006	-0.5517324 3.6128936 -0.21870318 -2.025143 -1.88031 -6.118265 -5.2094603 0.20501949 -2.9010944 3.1380439 8.703872 -5.316171 2.9265273 6.5179977 3.9689384 -2.152595 3.4883332 0.67377466 -8.559364 4.1870766 -0.83336174 -2.596942 0.2410071 -4.3704047 -2.929669 -1.7431132 1.4858649 8.466786 -1.5660176 -3.2571304 0.87480366 -1.6785381 1.0915164 2.788014 3.961924 4.090386 1.6576209 1.8517517 2.196245 -0.29012564 0.16257268 2.7912889 -0.41963914 -4.2543154 1.4403554 -1.6951904 4.1054792 -3.1056013 0.61313325 1.0900017 5.5157833 -0.40132415 1.4920024 2.2201293 -0.016219046 -0.06553906 -3.5812294 -1.6363394 -0.88397855 -1.2193956 -1.5283583 0.38849524 -2.444823 3.1597552 -1.0434188 1.0538597 1.5984768 -0.79741263 2.234201 -1.8224064 3.0537963 0.6965662 -2.7727666 1.3139808 -2.200223 -1.2931724 -6.9912868 6.2664094 4.7984824 6.0034385 -0.97630906 -2.6545696 -0.36148047 1.8413616 0.8505307 -1.8726567 -3.4808178 -2.973209 6.2097263 -2.1098335 -1.5419446 -2.1403883 2.1034594 0.95099807 0.45137197 0.1011992 2.5320878 -0.74031305 -2.2689693 -0.82695746 1.4052783 -4.0497327 -3.663434 -1.921478 -0.8782056 2.7263463 -0.67705905 -5.344577 2.8457325 1.6229529 -2.335671 -1.9915669 -5.1826005 -2.4002833 3.3274665 -1.1400886 0.6786951 3.8150268 1.134639 3.847573 3.3160553 -1.0644236 1.3770577 -0.8135014 5.100769 -8.395447 5.4855947 4.534834 -2.5366278 2.2949913 2.502693 -0.0030966848 -6.4027753 1.7092918 4.3824306 2.1180801 -0.8084953 -2.5325975 4.093173 5.5124993 -1.9563644 -0.08938356 -1.3152872 1.8880807 5.929875 -7.731078 -2.1219132 1.6892405 -2.9390237 -0.09288451 2.5481522 -1.6651716 -7.8619213 1.6798936 1.2480581 1.082742 1.2084085 0.14058709 4.297286 -3.988877 -5.071776 2.308669 0.0077438056 -2.5291216 5.9185414 -1.1184611 4.36511 6.3688774 -3.6335082 -1.136935 1.3883872 4.586087 2.3514676 1.282804 0.48838314 -0.43779525 4.388625 2.1085842 -3.5903573 -0.83784276 3.4504716 -0.63789964 -5.460081 -1.9802735 1.1193519 -0.9152039 -5.7893143 1.2348157 -0.9794891 0.33193326 3.1899514 0.809107 3.1125963 -0.86354434 0.27585495 1.1710808 4.8881173 -1.0714374 1.7290788 0.9461653 1.0936873 -2.089337 1.4143529 1.9438936 0.5719793 0.090878695 0.0076519744 -0.8789349 4.3684754 1.4598825 -1.7104001 3.2320092 2.5224211 -2.0606909 3.6113856 -0.386835 0.11852431 0.338729 1.1206243 -0.6271817 1.7804081 -0.6388336 -5.8542757 0.0021648407 -3.4524083 1.1169419 2.668886 -0.47497496 -0.030141696 -0.17910269 2.4254177 6.5952296 0.6788099 -2.7177737 -0.77837795 0.10557109 -1.8048999 -1.5533255 -2.5120375 -2.5508318 -1.0766277 -1.0084403 -0.058904767 -1.2698655 -0.47630256 0.65142673 0.2829891 1.3224486 -2.8203537 2.3249636 0.23895745 3.355943 3.0352628 -0.1314044 -2.1286392 -1.6307516 1.9059078 -1.7604675 -0.20126092 -3.2028794 0.12179997 -4.327502 -3.4098256 -0.15802234 -4.577115 1.9330001 0.4451518 1.089373 1.5684866 1.6981736 -0.02461867 -3.5657477 1.0046494 5.218359 3.3576317 -1.2944212 2.0105422 4.051897 2.4178069 -0.65803653 -8.010871 -1.287328 -5.0195785 4.0365224 3.4704218 -1.1437007 4.0217953 -0.5725958 3.7863262 2.0200539 1.7992338 1.6488209 3.8356833 -1.5790681 1.3903415 -2.030788 -1.0184836 0.24901438 2.0530686 3.669205	4-acetoxy-3-methoxy-trans-cinnamaldehyde is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by an acetoxy group at position 4 and a methoxy group at position 3 respectively. It is a member of cinnamaldehydes, a monomethoxybenzene and a member of phenyl acetates. It derives from an (E)-cinnamaldehyde.
79015	-0.63560617 0.58043236 0.5385452 -0.82372445 -0.85089827 -1.2514892 0.25060225 -0.08138183 0.6176295 0.89319295 0.42100388 -0.82952714 -0.46042994 0.19699568 0.20280622 -0.3773187 0.37202045 -0.7106699 -1.8161149 1.1904868 -0.46577054 -0.89666003 -1.0253466 -0.68123657 -0.67414176 0.14945614 -0.01749733 0.66097087 -0.07368298 -0.9845355 0.03480637 -0.6439507 0.20083752 0.86018854 1.5908588 0.23380895 -0.64416647 1.0920789 0.79130393 0.14078915 -0.43143678 -0.2116757 0.1939841 -0.21523789 -0.21037549 0.157772 0.091548264 1.0173538 0.19395028 1.427619 0.22368775 -0.018505335 0.6156323 -0.01596038 0.46920544 0.134997 -0.082146674 0.62243783 -0.16260517 -0.68701077 -0.1508259 -0.730446 0.47531432 0.59423864 -0.2391757 0.17501184 0.2357879 -0.3034554 -0.4224283 -0.08235451 0.037750155 0.65895844 -0.39314657 -0.1098632 -0.35293096 -0.42684883 -0.4617204 1.1652095 -0.57218564 -0.27978614 -0.43015724 -0.43235752 -0.18091023 0.08634731 0.61139226 -0.051230885 0.71378416 0.18565309 1.583999 -0.45106164 0.03877424 -0.57857645 0.25549024 -0.3235152 0.5455537 -0.30322033 0.10892255 0.5482243 -0.30873528 0.16032043 0.66171485 0.13306549 -0.8227426 -0.27348676 -0.10827696 0.28720954 0.039200753 1.0198848 0.3176099 0.34547728 -0.49195778 0.4322073 0.35111475 -0.7363273 1.1143268 -0.6026834 -0.6561107 0.22237578 0.1922709 0.8930997 0.47148404 0.51537114 -1.6184914 0.048982598 -0.107578725 -0.5839863 0.526922 0.6175623 -0.57861257 0.79230636 0.27012742 0.21305397 -0.86285484 0.76998794 1.418774 0.54374665 0.5257322 0.02150552 2.2807024 0.68669534 -1.0599726 0.9613782 0.55347174 0.6780583 2.2255259 -1.3448416 -1.2449764 1.816873 -1.1494936 0.9725666 0.7969437 -0.04635326 -1.3213646 0.53692144 -0.38052857 0.6990898 1.7172027 1.4004661 1.4869984 -0.33413133 -1.0523256 -0.13242981 -0.9012658 -0.091466665 0.3424332 -0.4994847 2.6020327 0.73595226 -1.0800501 0.70208955 0.44044095 0.96015036 0.689199 -0.33098775 -0.3216853 -0.2366772 1.4122999 1.1900709 -0.3322225 -0.39425713 -0.98057127 -0.23912954 -0.9254666 0.24933323 0.1850269 -0.019890487 0.5476173 -0.11195156 0.30354765 0.073401935 0.82426417 1.0750818 -0.16311106 0.024251133 -0.2013525 0.8051913 0.9376285 0.2916265 0.66234714 0.14930211 0.03371848 -0.2174444 0.92591876 1.4013318 0.18177882 -0.45155662 -0.5144422 -0.07182406 0.09787005 1.0137079 0.39521563 0.49764186 -0.1155691 -0.54252976 0.1435689 0.12583956 -0.38993716 0.84512275 0.9312076 -0.051722854 0.026556194 -0.3393796 -0.24003601 1.0340766 -0.70346797 -0.42386967 -0.4879676 0.28085482 0.03007324 0.26523316 0.24216124 0.32705462 -0.012860313 0.24472672 -0.5260714 -0.2613742 0.29235357 0.6464262 -0.98682433 -0.1631505 -0.2952267 -0.73434854 -0.18093929 0.068234146 0.6375686 0.15974844 -0.19131754 -0.13675058 -0.6164826 0.25670713 0.72069424 0.18083552 0.3893473 0.29748473 0.8905831 -0.67908293 0.19236688 -1.1626135 -0.7464373 -0.06693956 -0.98854536 -0.6887908 -0.1915775 -0.009160262 0.40332377 -0.74454534 1.0208722 -0.11528187 1.1930243 -0.582132 -0.15795541 0.5849141 -0.3453739 -0.17278823 1.3039342 1.0914397 0.02757895 -0.37953985 0.4898725 0.029926121 -0.041546226 -0.24068305 -0.21215537 -0.06879869 1.5029796 -0.9327484 -0.40485102 0.40042323 0.96468145 0.9734605 0.5071368 -0.5972131 1.1582493 -0.39353654 0.500612 -1.0198373 -0.025617339 -0.11550586 1.3612553 0.6552832	Methanediol is the simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups. It is a member of methanediols, an aldehyde hydrate and a one-carbon compound.
287064	-1.0848851 2.0679045 -1.1232439 -2.4828315 -0.3334712 -5.061922 -2.3453445 0.7040173 -0.6231648 0.9234676 4.111679 -3.4599001 1.4352614 4.4666414 3.1822255 0.33657962 3.2052565 0.60622585 -5.8528996 3.0097818 -1.2802038 -2.5061858 1.2539603 -3.4409761 0.74611783 -1.8037744 -0.41630557 4.4550653 -1.3566941 -1.8503844 -0.16950494 -1.3230166 1.7658272 3.0284507 0.12023505 2.4283485 0.13651872 1.7306918 1.1063821 -0.036612295 -1.1719307 1.9546782 -0.1672714 -3.606866 0.6244952 -1.9728322 3.4418843 -1.4342961 0.53068817 4.3145814 3.6664007 -0.18906143 1.4657763 2.2585387 -0.28327563 0.7121876 -3.2213922 -2.585997 -1.5207847 -0.56353223 -1.2073526 -1.6344117 -0.7367952 1.4699893 -0.9660391 -0.7119091 0.81667805 0.62137794 -0.0048801005 2.7056587 1.315278 0.58607525 -0.74221313 1.2573056 -1.4760427 -2.7006807 -4.605292 4.1166577 3.481973 4.345398 0.2451879 -3.131134 -0.65814215 0.12187981 0.6339645 -1.6531223 -1.0981908 -1.3713242 4.788827 -1.0073867 -0.9050779 -2.1879785 0.18299374 1.8942223 1.4159592 1.1343844 1.2735808 -0.09825714 -2.7449358 -1.0044278 -0.008755617 -3.4608061 -3.8135958 -1.9680899 2.3476527 0.656368 -0.78853506 -4.014987 0.71159154 0.10679021 -1.6821402 -2.134957 -2.2129748 0.2023998 3.8579524 -1.6303242 1.7908252 -0.1223224 0.32480806 2.149032 1.6168889 -0.45205784 -2.7220159 -1.4647168 3.9893966 -3.507871 2.742604 2.2783334 -1.0510144 1.5077562 1.5175807 0.7524013 -4.8502917 0.87388515 3.6436021 3.1371696 -1.7566643 -1.3912935 2.92275 3.8868282 -2.1454432 -0.73652804 -1.6005723 0.9278752 5.1370277 -4.322499 -1.46228 1.0838166 -3.3997824 1.6251831 4.043172 -1.2903056 -6.4581537 2.2667944 -1.2248516 1.7988878 3.0748355 0.75867313 0.8098339 -3.765856 -2.3091576 -0.39604062 -0.4153591 -1.7866025 3.5286837 -2.1764429 6.712472 3.0611057 -3.313246 -1.9912516 0.7446032 1.5041393 2.9002132 0.36068767 1.1733463 -0.95007336 2.7860186 1.5962217 -2.42982 0.570743 3.1738772 -1.4340549 -4.538808 -0.9431358 1.8902199 -1.1456405 -4.1090684 1.8443648 -0.49861258 1.6160897 2.9239614 -0.37695807 1.0383924 -0.69361085 -3.765959 -0.4078908 3.858646 -0.7876782 -0.3706686 -0.8752883 -0.64850646 -3.853477 1.4720094 2.507259 -0.5961468 0.12760854 0.83800006 0.4117952 3.1560733 2.2744899 -1.0772953 2.7591438 0.09437524 -1.2692945 1.8568836 0.40290233 -1.9398413 1.7748364 1.1857455 -1.541098 2.0190723 -2.7599883 -3.00412 0.24549156 -3.790323 -0.36652339 2.7626333 0.119877845 0.37118515 -2.3560627 2.9696488 4.741438 -0.19802223 -1.4854488 -1.6906656 1.0356739 -1.225411 0.43395934 -0.5037006 -1.323846 0.46130183 -1.163778 -1.7842661 0.3273716 -0.39698365 -1.8649485 1.3822062 0.20760858 -1.4409862 1.3275214 1.4491245 3.0270972 0.9770294 -0.4459556 -1.6201532 0.34123775 0.3412758 -2.7470844 0.7007432 -2.2752461 -0.45065382 -2.4665556 -2.8234775 1.2195194 -3.0543327 -0.38001794 -0.5349012 0.7475596 0.8823058 1.6416869 1.2372143 -1.7875304 0.8420139 5.480557 3.9090157 -2.0566237 1.714121 2.101318 0.8798931 0.2940915 -5.2942567 -3.0349672 -2.6870108 2.8966649 2.9249032 -2.5507421 2.8050828 -0.72420096 2.852263 -0.38523188 1.5723834 0.805334 3.7865474 -1.3736035 0.62309086 -2.6164224 1.6407266 -1.8248976 1.779765 3.3808465	Methyl 3,4-dihydroxybenzoate is a methyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with methanol. It has a role as an antioxidant, a neuroprotective agent and a plant metabolite. It is a methyl ester and a member of catechols. It derives from a 3,4-dihydroxybenzoic acid.
121841	4.518519 7.9920726 -3.7734632 -7.070635 -2.7653906 -4.609388 -7.27667 6.7315397 -5.6536436 2.860811 2.7908664 -9.038534 -4.696597 6.0142736 -3.6036124 -2.2427294 9.385369 1.6491239 -3.6604648 7.096781 -5.459712 2.5164416 -11.626123 -12.959884 0.4505794 0.30932686 3.2052612 11.417719 -7.6894884 -5.342059 -1.4483914 0.8121524 -0.037722852 8.563906 1.0540015 3.5076365 2.9690073 8.351098 -2.7056017 2.3816874 -9.586015 -2.3136096 6.037578 2.3332486 -7.213039 4.2683845 4.4566584 -6.8535066 -1.6047409 -0.7886318 4.2524743 2.5689137 1.6411077 1.9738101 -3.5469463 2.0574038 -0.6085627 0.37363172 -3.3510926 -3.6380322 7.247837 -7.8085055 0.42520925 9.751926 -4.502401 2.3877563 -0.79787856 -1.842571 2.5805836 2.4360137 3.290658 0.59917885 -4.1213145 -2.0033355 -1.1294675 -3.2803235 2.2187304 9.5237875 7.28953 6.8330092 -7.025378 -11.037142 -0.75560623 7.0908117 5.8298283 -9.460371 -0.4482771 6.9858265 11.200747 -6.1029305 -3.5812402 -0.6405427 -2.0604308 2.6170673 -7.0873 6.8790894 -8.109648 -3.5308962 -5.343778 3.2086523 1.3922911 -7.0362434 -9.458137 -4.7891793 -3.3603435 2.1307514 -4.691283 -1.2358143 -2.4278638 6.3772407 -0.3199513 -0.6119373 -4.79045 -0.9292855 8.83413 -6.4934635 -2.1331525 4.86246 3.1274633 7.3415685 -0.9214288 0.407547 -6.079851 2.931065 2.3277838 -6.6167364 8.942666 10.322301 0.7456132 4.029597 4.0465274 -0.43063724 -14.900889 8.381659 9.630485 0.60600185 2.387405 2.8759925 12.686792 1.9048673 -3.767499 -0.37397194 5.1432652 5.903552 7.941882 -6.8985248 -8.601246 11.336683 -3.419948 3.2150981 3.0318806 -3.5087733 -2.877476 -1.6819069 -2.103593 2.0179133 5.5459604 6.7920527 10.270542 -0.47017285 -11.42006 -2.9403572 -12.741917 -5.4409766 -4.7830973 -11.358614 17.23553 5.2207623 -2.9888968 1.4789206 -1.8591895 -2.8192403 9.001869 -1.194062 1.0172383 2.1982856 6.503668 7.562832 -8.518203 -0.6505839 7.339122 -1.2241247 -6.159378 4.0236545 6.960005 2.6548097 -0.9469068 3.2090344 -0.6084762 6.0289454 13.498812 0.1340433 6.0822234 -2.2987392 -6.7645926 2.8059254 2.001951 1.639378 3.8226144 0.21961123 -0.16502744 -0.9432405 -0.294233 3.5089319 1.1241783 3.2068486 7.584375 -1.7458068 1.1094503 7.2861266 5.555468 -0.21547273 0.90928775 -0.18715301 10.715435 -4.5651507 -1.520485 -10.404271 -0.080005854 2.4396985 4.914749 -1.0293373 -7.811512 -1.7359885 -8.922055 -3.075529 -2.232423 1.4622073 -4.4170265 2.2726095 -0.5770281 -3.555624 -1.9201982 -1.476048 2.8833938 3.3067336 2.2510817 2.6990561 -2.7210639 -2.1188903 2.5648863 -6.6008267 -10.356892 0.6116328 -3.131485 -6.66882 0.80037767 3.7162364 -8.523247 0.3425369 16.060713 4.2997527 4.276329 0.021425007 -5.06052 0.8873605 7.5934854 -5.2303414 -1.6742548 -9.621462 0.15345152 -5.874948 -2.692918 4.1683054 -3.9744945 -0.5256263 -1.3019359 -4.193136 4.8070807 1.1061181 -5.0380306 3.73984 2.8672798 6.2376018 10.845696 -3.0612645 -9.456829 -5.433285 -13.353805 -3.476335 -10.868075 1.4120045 -1.091748 -2.747352 2.8455422 -3.9558206 2.1924825 -0.8288887 3.045611 -3.4550557 7.0848074 -7.749289 12.132067 -5.214095 -0.36978218 -10.509814 -0.33538386 -1.3583091 5.4060388 5.317063	DOTA is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group. It has a role as a chelator. It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.
28147631	2.1383057 2.6661181 -1.2450491 -0.8364988 -1.9785616 -1.8768042 -2.4111505 -0.9748233 -1.6405938 1.0512729 1.0642378 -1.7164412 -0.7409595 -1.270201 -1.3550178 1.2284421 2.948565 0.5702621 -0.051405102 2.9626575 -2.3426735 -0.075706154 -2.0464609 -2.9718978 -1.5489392 1.4395419 -0.12508108 1.7687768 -0.7421337 0.61415464 0.53219336 1.1823889 2.1126223 2.9331243 2.4139323 -1.4514904 -1.2528418 -0.25961462 0.4408379 0.9137768 -2.4310596 1.3058947 0.21822824 0.8387135 1.0615289 -0.34825853 -0.39729828 -1.1549485 -0.967544 0.597064 0.5101761 -1.6922519 0.00021882355 0.1278497 0.9326806 2.216923 0.5960905 1.099834 -2.9479792 0.1990582 0.3156885 0.381802 -0.34278685 2.6421711 -1.3912077 0.050676584 -0.27572107 2.3637376 -0.345178 -0.45632815 0.20096743 3.8625128 -3.438149 -2.7152388 0.34723857 -2.851688 -2.0018384 1.48166 2.9003546 2.3248298 -1.5974438 -2.4202685 -1.5492531 3.4552705 2.4468508 -2.5456073 0.16675694 0.0468518 3.7347918 -1.6134611 -0.3640285 0.27298748 -2.2485895 2.717448 -2.6191008 1.4679672 -1.8067824 -1.8872049 -0.911967 -0.8931926 3.4293745 -3.9721012 -3.224229 -1.1204281 3.6149745 -0.6017541 -1.4318328 -2.0275908 -2.4539518 3.7889457 -0.22351526 0.010608807 0.060026485 1.1590594 3.8058472 -4.791429 1.2912275 0.7887179 1.8491619 1.7098911 -0.26275498 -0.3725415 -2.3662667 -1.5000732 2.7018075 -3.4140584 5.3683653 1.1335201 -0.1772431 1.8941638 1.815968 -0.16399318 -4.117626 3.9713438 4.386726 0.99222374 2.4153712 0.76890993 3.2406092 2.2157838 -0.67963916 -2.4701087 1.6456867 2.9878511 1.193435 -1.5085016 -1.3533361 4.0117307 -1.8719027 1.3684134 -1.1514248 1.7968488 -0.90912914 -2.1373339 -0.2556789 -1.2535238 3.8992026 0.30404 1.6029531 -2.310998 -3.7598243 -0.5655524 -3.4455583 -0.50202525 -1.158413 -2.9462452 4.8441715 1.5562807 -1.5188944 -1.3730615 -2.849117 -0.346448 2.356441 -0.57229525 0.83583486 -0.82878083 -0.9873491 4.1873946 -0.83571917 0.68990743 0.15587044 0.27510315 -2.2167566 -0.20644082 2.7599711 -2.3483453 -0.19781712 -0.13731416 0.82368314 0.8312212 4.2601047 1.7883602 1.9649312 -0.7494094 -2.8151004 1.2605258 2.3075042 -0.5061619 0.6265027 0.3752007 0.7590693 -1.6677942 1.732235 2.6126728 -0.14536199 0.6492235 1.0549252 2.3632932 -1.5966253 3.5234861 1.2020801 0.7961397 0.5245006 -0.33062744 3.9495466 1.5855644 -0.39200637 -3.1569536 -1.9675664 1.1243405 3.8824577 -2.0882485 -1.6970993 -0.8102781 -2.1068122 -1.8076934 0.369467 -2.2531233 -2.2367923 0.8519142 -2.1353142 0.030894525 -0.3362647 -0.86248004 0.97455066 2.8253691 1.0771015 1.08156 0.412201 0.2111142 1.6582866 -2.4862745 -2.7492218 1.2087879 -2.4824114 -2.5892375 1.6218227 2.5649354 -0.7450578 0.29532832 2.8984842 1.3201014 -0.50272524 1.6323913 -0.8197914 3.1262722 3.3920352 -5.1887617 2.1539896 -1.0920882 -3.7177062 -0.94436795 -1.9275299 -0.32445064 -3.6669781 -1.1640847 -0.47070864 1.3352506 3.3043349 0.6007212 -1.3845929 0.5232454 0.5000248 2.0429342 2.0506387 -2.7964067 -0.6257719 -1.31053 -3.329152 -0.9748679 -3.434215 -2.0792172 -1.8156927 -0.9213903 0.45473897 -3.7239623 -1.1338862 0.15101214 1.7357979 -1.4874852 2.0337443 -3.4191728 3.3071933 0.23718765 -0.3437595 -3.3213186 1.338825 -1.7122064 1.4641902 1.5645708	(R)-piperazin-4-ium-2-carboxamide(1+) is conjugate acid of (R)-piperazine-2-carboxamide arising from selective protonation at the 4-position. It is a conjugate acid of a (R)-piperazine-2-carboxamide.
86289738	-0.5220632 6.352099 -1.5359517 -3.4732082 -0.24090143 -11.370337 -3.927572 3.978348 0.8319639 2.1712794 2.5427926 -5.4960675 -0.9828907 6.7983904 2.7768555 -1.2054584 4.459588 -0.13670897 -15.731172 7.582238 -6.582546 -7.7733045 -2.8948572 -7.664062 -4.5615764 -0.07977927 -0.050836682 10.342644 -2.5883305 -6.4853644 -0.83040404 -3.0833585 1.7047207 6.164577 8.780173 4.034802 -0.7838628 8.982726 -1.9386514 3.0809205 -5.1374416 2.4558015 0.76546 -3.5801554 -5.3495574 -3.6223617 3.099762 1.0979279 0.3860347 8.946213 7.453968 -1.725373 5.777792 2.955996 4.395258 -3.4385412 -2.1122575 -1.130638 -4.0706778 -0.709053 -1.1171844 -4.043018 0.79313815 8.331801 -4.1837025 2.3044398 0.7542707 2.2442865 2.4960742 -2.5808272 -0.8508674 5.7959557 -7.5463824 3.2109282 -1.8542092 -2.2983887 -10.66601 8.274067 3.7426872 9.507832 -5.3942323 -3.6647305 0.14617994 4.835744 0.11771169 -4.327551 3.1558743 -0.33490646 9.567143 -3.9449267 -2.4442523 -0.8589042 0.37577486 2.856988 -1.0265733 0.14902629 1.5542678 -0.9736131 -3.501029 -2.2260303 1.2683513 -2.520077 -7.8519373 -4.082345 3.8962295 2.66613 -0.9616193 -6.6323533 -0.7725302 5.8732295 -3.6655672 -3.0597913 -4.047384 -0.52578855 8.312683 -5.646698 2.8930428 4.495217 5.0599394 7.576154 5.4623656 0.52802056 -8.432873 -1.7833174 6.5945606 -14.138468 11.395672 7.7671757 -4.038187 4.0936174 8.070582 -1.3046649 -11.758712 8.090006 11.813232 2.8454697 0.08779505 -3.7285523 8.988464 9.923622 -5.4460063 -0.42943406 -1.2850853 5.3290687 14.436196 -9.463839 -4.391767 8.294608 -9.72293 3.495811 7.31048 0.07703152 -13.825123 2.7878566 -1.0164188 1.7392632 10.127202 5.232676 10.384341 -7.8525724 -10.607769 1.2441628 -5.8154397 -4.774838 3.0879927 -4.8337994 15.166938 8.300341 -7.6025257 -0.6748335 1.7189281 5.175506 4.35565 0.39440686 0.71698344 -3.210235 8.826587 6.4243016 -6.4302077 -5.2703443 5.311536 -1.1888434 -7.2292256 0.7031242 6.27896 -0.37931943 -6.2729807 0.29144558 0.8468197 2.9134312 9.450658 4.6023493 0.3433872 -1.7845771 -3.095534 1.2986705 5.1070523 2.067832 1.0862863 0.75543123 -2.0270576 -5.3315873 4.8475914 7.4152827 1.8732343 0.25941467 2.2044742 -0.63229567 4.449221 5.615859 -0.0918061 2.4895594 -2.4508252 -4.172501 3.4157708 2.8963022 -3.6294332 -0.22584382 2.218776 -3.6583574 -0.52134186 -2.448124 -5.659647 2.459843 -11.026864 -1.7124096 -3.0251303 1.2822425 1.1284134 1.1763475 2.7906613 5.490593 0.05224196 -1.8518271 -1.4126372 0.9742551 6.643023 0.20888549 -4.297782 -2.3961039 -0.960294 -2.9085 -2.342352 0.17243318 2.8441577 -2.6233723 1.8479847 -1.2188994 -5.0970674 0.4599324 6.20482 3.8586462 -1.4526303 0.4131493 -2.0210395 2.5674474 4.7639055 -9.719624 -0.30674544 -1.612619 -2.6856992 -3.3945544 -4.4412537 -0.3155719 -2.5074322 -0.90815866 1.6427059 -0.80344224 4.932651 -0.05857581 0.6020837 -2.353016 2.854502 6.3328266 11.232699 1.7382718 1.5892941 -1.2810385 0.20234293 -1.8068445 -5.9826655 -6.4071617 -2.2800422 4.3903866 4.512853 -5.7709165 0.0713726 -3.2654903 7.54905 -0.48498848 5.196882 -1.4895723 11.943312 -4.300581 1.0638032 -10.034395 0.55777127 -1.5200479 3.548994 5.7831087	Icas#1 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (6R)-6-hydroxyheptanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#1.
24906307	3.1581907 22.30465 2.9416153 -4.692171 8.372714 -27.172876 -4.697515 15.594852 4.8586 12.629148 14.295032 -13.85808 0.0021407679 13.014416 8.74987 -7.8305426 9.512294 0.112599075 -35.412342 17.127943 -20.813591 -17.559969 -18.520033 -16.895226 -15.079064 4.9354753 3.3137178 19.177265 -7.595128 -14.494531 -2.3361108 -0.021607481 6.17421 14.788918 17.634655 8.804429 6.136769 18.596376 -0.369263 3.0332162 -12.849933 3.2315907 -3.6545527 -9.122347 -18.879387 -1.7433829 11.402021 -0.78854775 -2.3948429 10.511964 21.258951 -0.52403474 13.479805 11.637073 16.090828 -6.1332335 0.8135985 -4.194171 -11.087388 -12.820237 3.0358102 -9.844719 10.970705 14.781497 -7.5142903 0.5836045 3.0768769 2.0269017 4.1982565 5.32872 -0.08230293 10.301808 -20.478758 8.136985 -0.71545935 2.759353 -19.719572 10.481695 7.4750543 10.861288 -5.024306 -9.66923 0.017346315 8.502324 -0.56463605 -2.342261 14.116652 4.770295 16.274591 -10.062476 -5.5371866 -4.2813635 6.1461616 4.566448 -5.6427298 0.14779897 13.058407 -2.492152 0.5946771 1.1677121 7.0875874 6.7688274 -14.275637 -3.83294 3.0336213 -3.7257676 3.5442243 -3.417401 7.4334245 21.278921 -16.393143 -8.48769 -13.241372 -3.2688334 17.044903 -5.766226 1.4255974 1.9617624 12.718762 15.704359 16.212862 -2.2844298 -27.871807 -0.22099088 14.812583 -22.595821 28.858961 15.531025 -2.6205812 21.52616 16.003424 1.3642446 -21.047182 20.086893 29.658285 2.3657572 5.5716066 -4.41363 25.469131 20.73822 -2.9408011 -5.3835225 4.658985 18.660143 31.355125 -23.257814 -6.451862 24.4744 -26.874912 6.161442 20.843586 -1.1520119 -29.821257 4.1763415 -8.134638 5.1287923 21.72767 18.548262 23.00525 -16.601877 -12.943461 1.307248 -23.31062 -11.548139 9.828277 -13.778455 33.33304 11.746624 -15.370317 -4.5657973 4.310324 9.628191 16.185995 -7.8718038 4.2633896 -8.174497 23.613506 8.293585 -2.8268173 -3.2939534 7.6383543 -3.8416147 -7.3519616 -2.957483 18.034264 0.32310396 -5.502573 -2.5853353 0.6158722 -3.3081553 20.720793 8.675712 3.5561328 -6.173089 -8.287518 7.704755 4.6958084 -4.558044 -4.819547 -3.8590872 -6.533134 -16.897472 13.80943 15.370458 2.430036 5.2339816 3.1797876 -4.4558163 15.284932 15.289294 4.313351 9.611304 0.57451874 4.3592777 4.8868184 12.791798 -7.4714694 10.27624 10.668097 -3.4183245 -2.4169357 -13.022247 -9.683193 5.920794 -18.541567 -9.927024 -2.8272657 -0.005264178 3.9178774 -4.8106203 0.14256752 15.5122795 -4.8686934 -5.122428 -2.6315067 1.2327427 15.8444395 -3.7100606 -2.1504755 -5.068948 7.554464 -2.62604 -4.254447 -5.2241087 11.457001 -4.7674093 2.3149655 -8.169116 -4.7995167 0.14573728 14.583486 11.142378 6.087923 -0.34958595 -6.2370424 8.798271 5.760056 -23.622452 -3.7096026 -5.461508 -4.169939 -10.244127 -7.8690796 -0.5022396 1.5915724 -4.8251944 8.143584 3.9666555 7.7517 -4.6074905 1.5655053 6.159067 12.985685 2.8628817 27.198542 2.3140924 -0.6368586 -10.44167 -1.7949839 0.9479843 -0.3798659 -10.797338 -11.235514 4.369319 12.6856365 -13.62066 2.5283613 -6.208229 11.454629 -7.550626 14.851929 -3.7783298 17.540846 -7.3899994 3.2633238 -16.826643 -2.105761 8.811147 7.3660293 8.729308	Indol-3-ylacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of indol-3-ylacetic acid. It derives from a coenzyme A and an indole-3-acetic acid. It is a conjugate acid of an indol-3-ylacetyl-CoA(4-).
34526	1.4641454 6.1012697 -0.6428555 -1.9494648 1.8018807 -0.71445155 -4.554122 0.48927307 -1.7703801 4.6545353 10.289271 -8.104469 3.9862552 9.695022 2.3793867 -3.8127034 1.8155168 -1.3854513 -11.067595 7.262062 -2.9908128 -1.8817489 -1.4100316 -4.553054 -5.0497556 0.612548 -2.348258 6.1526284 -1.8621142 -5.7444134 1.578618 1.4878265 -2.43757 7.312361 4.9994125 2.6349463 -1.2738509 6.4024606 2.8845146 -3.3127706 0.17403425 2.8147037 -5.168912 -4.5787897 -1.1196434 -2.037924 5.1538773 -4.930589 0.5163756 2.877134 7.5824533 -3.8406086 2.4727945 4.5352054 3.4345038 -1.5497086 -0.025392752 -3.026564 -5.04233 -1.1451195 -1.5498297 -3.6814287 1.2337817 8.356162 0.47184414 -0.96693385 -0.7191506 -0.47052217 -0.0043899715 2.547453 -1.7834678 -2.3257341 -7.0492954 1.792755 -2.4877477 2.3370283 -4.898158 4.1101108 5.02146 3.7289066 -0.35885653 -1.5320206 0.6310189 1.9901645 -1.8856174 -0.25251365 1.5877061 1.2509729 7.5977364 -3.4039319 -2.919094 -0.24370494 2.096 0.76283884 -0.17560707 1.8840704 4.218813 -0.29536402 5.3489046 2.0914068 0.21948665 -2.5723839 -3.0592403 0.8739722 -2.7007437 2.0443058 4.080226 -4.952621 -1.2741715 7.7787876 -6.4476995 -1.55463 -7.7506127 -3.4805806 3.1311502 0.8735414 0.32685375 4.10353 1.1607002 2.382675 6.4688473 -1.5406542 -5.2020535 -2.5628698 7.3668885 -8.832714 11.418206 2.017053 -0.5938785 7.887278 6.2039685 -2.7135139 -8.302334 6.056551 6.088024 1.9661512 2.0187504 0.09213495 5.8284945 5.5282855 -4.294752 0.8500768 -4.607136 -0.27460247 5.3493376 -4.8773565 -1.3598214 4.325342 -4.9193206 2.3242655 3.1469865 -0.6889831 -9.39839 1.8085828 -1.3482484 0.4324425 2.4589498 3.5409777 5.047623 -5.525904 -4.088786 -1.369243 -8.439332 -0.13160944 5.8037553 -2.4008737 8.460069 7.5139875 -4.2017136 1.9911399 5.378329 1.5902652 4.3711987 1.6374708 1.24295 -2.535665 8.120672 3.056233 -2.4474323 0.11230858 0.8184259 2.5481758 -0.95032877 -1.9429898 3.8611624 -1.120647 -4.298033 4.103848 0.2304013 -1.5168492 3.193885 1.2862134 -1.3338978 -1.3999432 0.9579076 -1.9777076 -1.0570238 -2.2672606 1.0905935 0.5550412 1.260211 -3.1203904 1.6719707 3.1100404 1.5129099 1.5681087 -0.44657582 0.5039799 3.9378772 4.2058096 -4.535519 4.4745483 5.223884 3.575232 1.5846971 4.375968 -1.0603029 6.253685 1.184155 -1.0543576 -1.029129 -8.411062 -3.4634132 1.5178571 -6.9524775 -0.3948804 5.3214364 -4.6102495 4.1465683 -3.9746988 3.654335 8.08203 -0.4213953 -6.1883087 0.4442658 3.925051 0.16363534 -1.0215665 1.1459862 1.0620934 2.357985 -1.3889666 2.2369883 -1.5093207 -1.5728296 -1.3952851 4.0928454 -1.1433824 -1.3606381 1.1597934 -0.9844877 0.38293132 7.136339 -1.5772458 -1.2510259 0.6515633 0.7416929 -3.765589 0.50807 -2.7347589 1.1232653 -0.68122363 -6.513313 0.9509077 1.2090343 2.1413698 -0.7238307 0.48234582 1.8706571 3.4561417 1.5994024 -2.209133 5.503146 1.9314957 8.692774 -5.084246 3.8365827 -0.21326315 5.1044416 -1.5605896 -2.4581404 -5.9934936 -6.0450554 5.179625 4.5267615 1.4699583 6.532483 -3.1998124 -0.6867585 -2.2645812 0.6877915 1.2456143 4.4038625 -4.62245 3.7471225 -4.2731223 -1.2447886 5.0254307 -0.5679519 1.6946914	Pirimiphos-methyl is an organic thiophosphate that is O,O-dimethyl O-pyrimidin-4-yl phosphorothioate substituted by a methyl group at position 6 and a diethylamino group at position 2. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an insecticide and an environmental contaminant. It is an organic thiophosphate and an aminopyrimidine. It derives from a 2-diethylamino-6-methylpyrimidin-4(1H)-one.
73509	0.6168622 1.2821712 -1.977008 0.70082414 -0.17573889 -0.81537473 -2.2909923 0.060382865 -0.012761267 1.063025 0.9499762 -1.8293021 -1.5251596 1.7807051 -0.97050714 0.25477648 1.9157859 0.2642171 -3.0882638 1.9591837 -1.1642057 -2.3153458 -2.8436308 -0.4968494 -1.5800127 0.26359493 -0.9495985 3.0022027 0.35618496 -0.6585925 1.6822295 -0.8168543 1.0053637 2.246916 2.930783 0.06436787 -1.3902494 0.9350097 -1.1048148 -0.6738045 -2.2570012 0.82855153 1.8991244 0.5914638 -0.59723324 -1.5858788 1.0104995 -0.7383674 -0.7813054 1.2265509 1.5639466 -0.6535899 1.3624814 0.5262711 -0.55195725 1.2258743 -0.61653006 0.8257456 -1.1342214 -0.8397936 0.9268021 -1.0834297 -0.09512304 2.4532273 -0.56405294 0.13379064 1.765687 1.924704 0.34748447 -0.13257761 -0.5999925 0.52976 -0.9060055 -0.9225193 0.8044638 -1.5117701 -0.9648565 4.489301 1.8546782 1.3366386 -1.5057822 -1.6725099 0.6019335 2.3098629 0.8079701 -1.8518376 1.1226722 -1.3897312 4.1973243 -2.0252194 -0.29643565 -0.7397352 -1.4550021 -0.0016331375 -3.0298524 0.64718056 -0.5042152 -0.15870114 -0.32559764 -0.19061014 1.2046639 -1.7970389 -2.753531 -0.7096096 3.3011198 0.59817475 -0.33835897 -0.78416544 -0.45191577 1.6586697 -1.433404 -0.18299198 0.06512809 -0.044403106 3.50074 -1.7964888 -0.15861881 0.2745399 1.7494675 1.6502664 0.1406878 -0.3034572 -2.328616 -0.17249146 1.5858477 -2.7545607 3.4160182 1.2346156 -0.94095856 1.4281747 1.1040097 0.47404373 -2.2611759 1.7113191 3.758301 0.40989876 2.590672 0.6983928 1.053544 1.618546 0.6148037 -0.7153294 0.14524888 1.532894 0.82328284 0.61270463 -1.4440734 2.9503958 -2.0893197 -1.130987 0.6596447 0.14840356 -1.0370382 0.18667562 -0.14004265 -0.04883331 3.044622 -0.12434392 1.0776738 -1.4561238 -1.8760443 -0.63166654 -2.5382369 -0.56965446 -0.027753666 -1.5767531 3.7494948 1.3681502 -0.82131547 -2.1222873 -0.45197666 0.58481574 2.1205812 -0.8761188 -1.0542909 -0.7405169 0.32303718 1.6482521 -0.64507073 0.81623435 -1.1749871 0.8885573 -2.0557551 -0.94985104 1.2973851 0.28653446 1.1684039 -0.76237 1.6315651 -0.07214177 1.8893001 0.324265 1.1277366 0.3569322 -0.96455216 0.99643916 1.2915992 0.31043422 0.38155308 0.6850026 -0.42616454 -1.21438 0.9645824 2.3028948 1.3933774 1.0160598 0.46177715 -0.40282857 -0.123408005 1.2407061 1.0645545 -0.032379687 0.3657217 -0.6731136 0.93465245 1.2764182 0.5147844 -1.6054918 -2.011201 -0.11866954 1.4880626 -2.542837 -1.3888284 -0.054758687 -0.6513468 -2.0196743 -0.7281322 -1.336143 -0.7646669 -0.29628742 -0.839669 -0.18228793 1.5825822 1.1514745 -0.099001095 1.303337 0.32295892 0.7590008 -0.017255023 -0.805791 -1.0092599 -3.072311 -2.2579525 1.1979321 -0.50697094 -1.074221 0.9824468 0.55564576 -1.75789 -1.0878663 2.1345234 0.7706556 0.5270362 1.9017892 -0.8410151 1.694547 1.5910358 -2.4945376 -0.2742916 -0.83596724 -1.5920484 -0.9685358 -1.2505605 0.48734635 -1.2541283 -1.4020755 -0.19774261 0.8807862 1.369455 1.8087376 -0.623544 -0.7131893 -0.04120639 -0.20064893 2.5634208 -1.2348897 -0.1153862 -0.54627335 -1.476516 -0.60978526 -2.6586905 -1.8932496 -0.3024096 1.7352872 1.015247 -2.7565346 -1.6833812 -0.2968344 1.4693149 -0.05086945 0.35160837 -1.9362283 3.081021 -0.32197565 0.3693238 -3.9249868 0.4926432 -1.0573661 -1.4862735 2.2903326	Homoserine lactone is a butan-4-olide having an amino substituent at the 2-position. It has a role as an Escherichia coli metabolite. It is a primary amino compound and a butan-4-olide. It is a conjugate base of a homoserinium lactone.
78391299	2.5113475 3.1359031 1.3255575 -6.515035 1.0686921 -4.490923 -1.8343122 5.4961157 -4.833949 3.0125356 4.080525 -8.112043 0.061501883 -3.0908294 -2.4297802 -4.5048594 -2.0846064 3.2951634 -6.5673366 -0.27597848 -6.2105403 -4.2827206 -0.754554 -11.346486 -1.8845625 6.6703286 1.4905132 6.490321 -4.797825 -5.301898 -0.29235005 -5.187583 -0.8108139 5.7731767 5.237806 4.9354606 -3.7464983 11.370458 -2.5128255 7.6517596 -2.8080769 -7.469485 0.005181808 -1.4449898 -8.688555 0.6197964 -2.5502625 2.6107144 -0.80092067 5.647185 5.874929 2.986233 4.872872 5.3329597 4.17512 -5.3214417 2.8949838 -1.635836 0.2769095 -2.325088 -1.1573789 -9.537922 1.8699418 9.968408 5.235377 0.48813406 0.0013471246 -2.0313435 2.6503727 -1.6450962 0.48460066 -0.6407823 -4.4659038 4.3469276 -3.115671 0.3031628 -0.5435653 4.112921 0.882292 1.2727464 -6.0225782 -2.7061763 0.57726264 5.011167 2.0681808 -1.3020614 3.1460288 3.8333716 9.028733 -3.5701718 1.5118158 5.9416227 3.4647279 -1.0587541 0.42928383 0.058282644 0.6253662 -0.48388126 3.6500978 5.6655354 4.683113 3.7354245 -4.673582 -1.9275315 -7.241036 4.461603 0.32562274 1.6144433 2.487128 7.588231 -4.3062716 3.9729912 -7.1362214 -1.0715818 1.4093862 -1.1928599 -0.20907962 2.957476 5.1564107 7.5888343 9.791193 3.0419703 -6.249131 -0.9512733 1.6442438 -10.2931595 5.471835 8.972948 0.25220168 3.8448122 10.03493 -5.6789756 -3.910901 3.1445599 5.203159 -2.2915428 3.4507287 2.226277 12.250534 -1.6259763 -5.896885 0.6806404 0.21333274 5.472664 9.056185 -12.310784 -3.398174 7.971699 -5.640617 2.0706236 2.1030715 -0.14766017 -6.6791735 2.2421453 -3.8408186 2.3649635 5.9326925 8.348767 11.147645 0.105815314 -8.858632 2.2539806 -4.275417 -6.8623424 6.0942984 -0.53939825 5.088375 6.848972 -4.306028 6.1798196 2.7980118 7.564018 -1.1532766 0.8379972 -1.9637884 -1.0410773 10.917742 5.0706224 -9.452768 -12.33148 2.4669743 1.0875753 -4.5308275 1.9010195 6.2061105 3.5598097 -2.6457257 1.4102023 4.757381 8.369953 2.6801882 11.284644 -3.392434 -0.21173134 -1.9761076 1.4963392 1.0224057 5.88241 3.6808279 0.51288 -6.136607 -0.8083194 3.0987146 4.0869546 1.3758324 -6.8638825 0.9125009 0.5281161 0.91397464 1.6803873 -3.1243877 -0.6822201 3.560409 -7.401883 0.57498676 -1.5092212 -6.9159937 -2.4351826 6.754301 -3.1992981 -2.6470206 4.538492 -4.0931473 4.3872623 -15.79203 1.0838848 -3.523837 1.119877 -6.218751 5.86672 -0.4295656 1.68419 -5.020855 -4.470233 2.147152 -0.0014244597 9.84668 -0.23858672 -3.1251984 1.023314 0.008354694 -2.363767 2.3865469 -2.4184716 4.451001 2.0785234 1.6783333 -1.4498994 -3.9599779 5.2366257 6.0156965 -0.20425531 -1.3774693 2.9202673 0.2676646 -2.298001 6.091524 -5.7749844 -5.362335 -3.5680661 2.1397266 -5.110438 0.044950977 -3.4349542 4.508083 1.2455561 0.5445317 -5.7755103 7.013898 -3.0559177 -3.941625 -3.0200543 2.223939 2.9920604 1.8280836 8.000252 -2.2814507 -3.3280795 4.543382 -3.6798737 -5.2591915 -0.83341 -2.202299 -2.6035447 7.817934 2.5982437 1.0952308 -0.7445795 5.2515783 3.6521316 8.114467 2.8424854 5.589038 -1.2240684 1.6061143 -8.114925 4.127821 -0.014936373 4.4825935 4.9382644	10-hydroxyoctadecanoate is a hydroxy saturated fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroxyoctadecanoic acid. It is a conjugate base of a 10-hydroxyoctadecanoic acid.
86289293	-5.6108947 15.991985 7.004159 -3.1597881 -1.2789879 -34.59775 2.0675704 -0.9030846 18.512264 6.2012744 -0.6538476 -8.825354 -17.675653 11.250453 7.2342796 -3.1757233 8.262885 -13.51926 -42.48934 20.009573 -11.637558 -25.500433 -19.065552 -9.791236 -14.770455 5.6306524 5.065457 10.994981 2.9510353 -10.362882 5.7526793 -5.870237 3.6297097 15.209463 29.573153 1.0461625 -8.789678 17.967365 2.109777 0.32976902 -19.301182 5.6906486 -3.7855258 0.5020039 -6.4183593 -0.7361236 -2.4051414 13.641884 -3.9155312 36.96792 12.381276 -4.646169 16.501001 2.1791773 23.884111 1.0700774 -4.532612 18.477676 -6.344807 -4.5279937 7.1754684 -14.164068 3.9699998 12.160696 -10.223567 -1.351627 10.2460165 7.2426157 -1.9762894 -11.627745 0.56813335 9.543769 -15.787626 6.340638 -0.57520103 -10.103283 -27.147223 20.005095 -0.53791827 5.0943894 -17.002459 -12.585228 -7.651993 5.1590295 10.786402 -5.3614583 16.885235 5.7587395 16.49676 -5.3529787 -1.5786505 -3.5347793 -1.9710348 4.8550725 -2.008366 -5.460287 12.844849 5.351044 -0.70061666 -5.5500016 17.18473 -1.7471396 -23.519867 -2.9292479 16.664404 6.0943685 -3.535247 7.0448127 2.7291799 7.026745 -12.373892 8.275889 6.1255984 -3.9526184 25.523197 -16.23245 -10.227122 9.741815 18.052744 13.083568 14.422674 7.099385 -21.93571 -6.4095736 10.362562 -31.605589 26.304688 16.35826 -22.01831 12.6169195 0.30086318 7.7000966 -21.346218 26.852427 37.344418 5.889188 7.489996 -5.764286 28.315481 21.739382 -14.521938 -0.9565796 7.5593743 8.929453 37.37634 -15.056522 -12.13207 26.910627 -20.630156 3.167623 14.218761 7.7103167 -17.627094 7.086587 0.61587775 9.940528 32.85872 18.272299 32.319733 -8.364534 -29.793741 1.0814527 -14.430047 -1.45422 10.12999 -3.9121814 47.40236 10.091618 -16.799465 1.2286453 12.41108 18.41313 13.9076185 -5.215848 -6.362312 2.7614315 24.126875 23.641174 -7.1568995 -3.6186564 -18.683413 1.4601135 -18.215391 1.7340685 3.0836835 -6.0308857 6.8733835 -12.156013 8.18097 0.33222252 11.517027 10.656058 3.906796 11.57315 2.0687852 13.147308 5.538956 3.0958524 3.8195064 3.1801162 3.0407062 -1.2102245 10.675456 22.74012 10.695339 -2.096021 -3.9286726 -0.79799837 -0.709049 12.873088 6.2023144 -3.474542 -12.8896885 -5.3903475 -8.671708 14.114902 -4.281706 1.1704195 9.704953 -10.583101 -2.9475238 -2.00808 -0.25017387 18.759125 -9.86981 -16.993374 -15.762313 7.161127 5.789421 8.780795 0.8062986 4.920513 4.5172124 2.5003366 -1.3873771 0.16315311 18.49356 0.35723907 -24.110815 -11.914718 -5.9966426 -3.4364598 -1.4692557 -4.1300344 18.030197 4.1159616 1.0155648 -11.847264 -5.059774 -2.8568008 8.1640215 6.5116634 -10.746841 11.163098 11.899961 12.292797 1.3672106 -25.369656 -10.752979 8.017769 -11.781313 -11.040613 6.0709047 -0.8570841 4.27862 -6.598447 12.724724 8.151499 17.430574 -4.9601827 2.563723 1.4033407 -1.5991457 0.34481016 27.36202 27.0059 -2.9106805 -12.321593 12.055814 10.701787 0.93234247 -3.4990883 4.583633 1.3476741 18.95823 -14.667506 -12.616749 -5.2853093 21.389057 5.7875514 7.9240904 -11.521732 31.544662 -5.5147185 5.904784 -27.301302 -5.2821555 -8.057081 15.198533 7.238919	Alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp is a branched amino tetrasaccharide comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues, with linkages as shown.
56926116	4.6261697 9.662046 -2.99788 -3.5084264 -8.071802 -8.674754 -7.347282 -1.3654293 6.9325724 8.637305 6.06899 -6.224378 -3.3761635 19.170128 1.8127357 -1.0897307 13.546496 -3.620461 -19.539581 9.590874 -6.3917394 -16.231077 -11.510707 -1.2997255 -12.19297 3.4385471 2.7990308 19.128836 0.036922082 -7.0420012 3.7921374 -1.3293383 -0.042624906 10.028534 15.696415 0.8292448 -1.1395204 6.1274247 -8.196699 -3.0199034 -6.813985 5.3691926 10.665604 -4.874384 -2.3368356 -7.5266614 3.2129276 -1.6162213 -0.7099379 9.687698 9.105305 -7.465489 8.148582 0.16382918 5.000832 7.7643733 -1.052675 6.689908 -3.530415 -0.6409481 7.5939536 -7.579199 -4.9526005 14.833934 -4.5180078 -4.8231106 5.7996817 10.005243 2.5845013 -6.819877 -4.990079 3.2882042 -8.626919 -0.52345794 6.2744336 -5.1749477 -7.967805 15.870013 6.7392635 8.747787 -5.092069 -3.7833846 1.9098734 7.242895 2.3496745 -7.792632 6.189292 -5.3760247 16.226027 -8.153071 2.2933593 -1.6582234 -1.8042718 0.6098041 -4.435302 6.7263684 3.216477 4.7111883 -3.5907063 -4.759254 3.0705073 -12.485495 -13.580645 -0.5729926 11.219201 7.149734 -5.4203987 -8.091571 -5.333305 7.7219706 -9.965224 2.4362452 4.908871 -3.4384127 13.513774 -8.237466 -1.6577779 -0.53840077 8.822619 9.83182 5.2956104 3.3997755 -7.9484816 -4.230533 9.699216 -18.518425 14.268961 5.0311165 -8.570258 12.335796 5.528591 3.41424 -14.006606 5.846286 19.655645 4.225898 8.064606 4.925387 12.58486 15.301985 -7.005855 -0.6182873 -2.2588696 5.081751 6.594194 -8.129346 -9.442565 8.924212 -8.838935 -1.0398405 0.21938628 -0.5707441 -14.740254 4.0811296 4.0272183 -2.191729 12.427686 6.897851 8.225861 -8.226528 -11.995077 2.549077 -7.841034 -5.619997 -7.9025006 -2.3225834 18.159773 5.7647157 -11.590728 -4.2792664 2.1815696 7.671361 4.5619793 0.28316358 -5.6288376 -3.5799742 4.4639664 13.209847 -1.6210009 4.4884396 -4.245524 5.075815 -11.879975 -0.162711 3.5593805 -1.543985 -2.7601736 1.7620659 6.2562695 2.4215405 5.9843764 7.884491 4.3045683 -3.2362647 4.4702363 3.4990025 8.117847 -0.8408249 3.8863914 5.440992 4.418965 -1.3636775 5.5788145 13.408118 6.074813 6.241953 4.3790274 -3.2350762 5.0774736 7.220419 3.457892 -0.52202773 -6.206447 -8.41049 -0.77749 4.4838643 1.2986504 -1.1134118 -0.46324039 -0.68408877 3.0785284 -11.661019 -4.126999 6.434248 -3.5158353 -10.705973 -3.050818 1.9664795 1.8695543 3.379534 3.6145058 2.3898947 7.297175 -1.2152792 1.6637045 0.42139742 6.3608637 1.6773498 -4.172691 -10.27215 -6.08886 -3.4447498 -8.925245 2.200317 0.048086733 -2.5590096 -0.08238721 2.8860178 -3.1790805 -9.171462 5.393043 2.3187833 -4.5689683 4.7081156 1.7647456 7.5933323 6.545192 -6.3714547 -1.2667342 3.990279 -8.502169 -0.9307786 -4.617372 2.7623408 -5.8270364 -3.5229816 2.918977 -2.2174869 4.717322 -0.678055 0.5252293 -2.583051 -3.9997633 6.700528 12.162315 0.80333763 1.3493586 0.05580403 -0.43415898 -4.153911 -12.64314 -4.862889 -1.2714527 5.693454 5.2106385 -11.170051 -14.833099 -1.2959856 14.072049 4.7935658 1.323705 -5.229159 22.241278 -0.629198 -4.358405 -18.461098 3.997877 -4.919754 2.894523 8.985219	Withalongolide E is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 11 and 27, a methoxy group at position 3 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an 11beta-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid.
25245024	1.6078655 2.792159 2.2003982 -3.7668116 -4.2686524 -7.064427 -0.914237 2.2954154 -3.6157544 4.092499 6.5416493 -4.487804 2.4965334 -3.0467978 -0.5301362 -3.6971135 -0.74632674 0.06965513 -4.6196666 2.2251902 -4.927021 -5.484035 -2.5470731 -6.9374046 -2.9069982 1.9133586 3.8726795 5.2682576 -2.260015 -5.317562 -2.993301 -4.5596294 0.33038452 3.4690704 4.6511326 3.2991202 0.2246845 3.048823 2.6216097 6.997931 -2.2756932 -2.2641191 -0.17742324 -0.6207885 -3.0070121 3.2089243 0.80585307 -0.67449075 -4.2890344 0.65943414 7.3262205 0.6675799 1.8932292 3.523625 2.2891228 0.50820804 0.26039833 -0.3712592 -0.47774586 -0.67102 1.2590823 -1.8707736 0.5473404 2.6315675 -3.7270017 3.7317235 3.0962746 0.9919945 2.950838 -2.1127927 3.438357 4.1327205 -5.3180523 -1.6117141 -4.3897777 -1.9073274 -5.3749657 0.65334815 1.2818213 4.441283 -4.014241 -4.284717 -1.3217115 3.0869217 3.1467204 -4.377591 -2.7959628 2.7246234 0.81205463 2.2911274 -0.2763644 1.0013965 0.4283178 2.725737 -3.761504 0.83114874 1.5978655 -2.9892545 -3.8844817 -0.87002975 3.4906878 -1.2119871 -3.4869761 -3.726992 -1.7668546 -0.9701824 -1.5155861 -1.4031683 0.3208585 2.0604565 -0.9701352 -1.7705283 -4.7929635 -0.8514492 1.9218866 -0.17622066 0.36293745 2.6039732 2.9240894 3.2123399 3.5624723 -2.2877207 -0.972899 -2.5431335 0.688921 -4.535812 5.8933616 6.359886 -1.5163753 0.3095984 3.8098962 -1.1669322 -5.509086 2.4586415 2.8490796 0.19405209 0.5918851 -2.3624547 8.251615 0.36964828 0.05371418 0.47304708 0.74297863 5.678524 5.772591 -7.2210774 -0.91915464 3.8150547 0.692893 0.19717366 -1.1407909 0.2306052 -4.8512483 -0.7573838 2.6230392 0.23783475 3.6937773 2.2677083 3.399794 -1.0311245 -6.1308804 3.2764997 1.5160843 -3.2996895 1.6682445 -5.7660413 5.4145384 4.2635446 -4.829172 2.024572 -0.97584957 4.166919 1.4917792 0.85468894 0.5307345 -0.64154863 6.070464 2.7868474 -0.82138234 -5.2446885 4.787306 -1.399387 -5.7877107 -0.44175652 1.1228323 -0.41265175 -6.535761 1.169684 1.4358683 2.40185 5.333722 6.92161 2.4533803 -1.3423274 -2.9930267 2.4221847 5.25794 0.2910204 2.186974 0.16333959 -4.575441 0.22324884 1.300762 3.619093 -1.0722699 -2.0036178 3.728679 -0.9218134 3.9727154 2.1613317 -0.7407985 1.5142095 2.149244 -1.1313938 5.1723037 -1.9727824 -3.3129494 -2.9838245 3.3785925 1.1466612 1.0480546 4.9775677 -3.9855576 2.437083 -6.6114435 1.8831956 -0.803005 1.3222005 -2.9769135 3.043987 0.55940014 4.722512 -2.680979 -1.8643098 2.5266414 -1.7119529 1.4545733 -2.378559 -2.1356528 -1.0386168 1.7669387 0.081906095 -1.7846217 -1.3038073 0.9108507 -2.4177117 -1.9895154 2.3877232 -5.0383015 1.7590263 4.5825124 1.9685216 -0.5059199 2.8503425 -1.38092 -0.7966744 4.5065618 -3.7678888 2.0172846 -2.29321 1.3284822 -4.656326 0.07777511 -1.9173926 -0.78344035 2.5900445 4.2679873 0.6682148 4.799977 -1.8825728 -2.3715885 1.1653045 3.8393166 4.834253 2.3041637 0.2861241 0.81646013 0.6299636 -2.7593565 -2.0613449 -4.4074607 2.447541 -2.2763202 -0.67679 2.296087 0.1466336 0.21541196 0.7613264 1.5409627 1.3142841 7.5053215 0.7124294 0.5922419 -2.711271 -0.25226793 -2.8434482 0.11947702 0.7253356 5.147827 1.9904802	4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-) is conjugate base of 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde having anjionic carboxy groups and a protonated primary amine; major species at pH 7.3. It is a conjugate base of a 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde.
5988	-1.0964868 6.2766743 5.4436326 -1.6593196 -0.9369115 -15.190194 0.68569344 -1.3987637 9.450494 3.567008 0.1073405 -4.7073097 -7.27835 6.493838 3.352731 -1.6544287 5.874592 -5.738069 -18.85889 8.564651 -3.3030033 -12.306883 -8.871054 -3.446212 -7.334062 2.6552742 1.565048 5.279734 1.0613859 -4.5534487 1.7370067 -2.1390746 2.514483 6.9288588 13.548125 -0.42857122 -4.41328 7.809326 0.785201 -0.69170916 -9.007222 2.3251166 0.45178548 0.0032505393 -2.5174475 0.6788611 -1.2316326 6.255794 -1.1359466 14.809897 4.6968665 -2.9950554 6.5675077 0.3273956 8.89642 2.0827346 -3.9273138 7.870205 -2.4624627 -2.290038 3.7445219 -6.380727 0.7912714 6.176648 -3.4055586 -1.7641022 2.1165423 3.214136 -1.1753287 -6.742913 -0.50119233 3.8404086 -6.2878947 2.8484235 1.5709779 -4.4499354 -9.592118 9.883352 -1.8489404 1.3225913 -4.293088 -5.3607826 -3.97619 1.6494489 2.7440937 -1.0444648 8.098783 2.1365883 6.3402534 -2.388374 0.9768095 -0.66728395 -0.731454 0.8896197 -0.1271791 -2.078031 6.3043385 4.36354 -1.2228992 -2.3845 7.1906633 -0.5116041 -10.42503 -0.0044659674 7.096497 4.235001 0.85922295 2.4469795 1.6478457 3.6713068 -5.0481906 5.09066 5.139742 -3.1817393 13.063321 -7.741099 -3.872164 2.1027763 7.488332 6.7138233 7.2579 2.493358 -10.779328 -2.254843 4.174526 -14.557517 9.723978 6.3420973 -8.456314 6.881123 -1.2759832 3.6139245 -8.883036 11.0194 17.698212 3.727971 5.387063 -1.8599637 13.286522 10.026331 -6.970813 1.3403908 4.105357 2.3977334 16.589354 -6.531765 -7.943992 12.067657 -9.566355 2.1306412 6.450016 3.642245 -8.591989 2.91398 0.12227289 5.7171845 13.889637 8.3597765 14.632258 -3.7204285 -12.066027 0.3206006 -5.88973 -2.1626203 2.9944525 -1.4054397 22.911404 4.486206 -7.6565933 0.47729886 6.224396 8.777318 6.193174 -3.342936 -3.3928254 1.0141568 10.186649 8.6478 -2.4450414 -0.33667314 -9.072055 0.5538198 -8.355982 0.8561439 1.6418934 -2.275753 3.3882565 -5.4602876 2.4390297 -1.2092097 6.050886 4.8783298 1.0064452 4.7664437 0.9526281 6.451229 3.541143 0.60097796 1.8202994 1.5184016 1.3941417 0.2264862 4.532671 10.438304 4.4233627 -1.8195215 -0.67168856 0.14262897 0.8248498 6.9845457 1.9092383 -1.1177335 -6.991785 -4.8018346 -3.605594 4.735579 -2.317564 2.016646 5.5014763 -4.342947 -1.3642974 -2.6717002 -0.27356583 8.351702 -3.138317 -8.115093 -7.3463974 2.6099014 4.1499414 2.870075 1.4199811 1.2537946 2.3820338 2.9148397 -2.995613 -0.9952407 8.311628 0.6793864 -11.391291 -5.2248774 -2.718119 -2.0636783 -3.069896 -0.5052722 6.894874 1.4304307 -0.35823792 -4.400209 -1.8953441 -1.3399892 2.6188722 2.5262303 -5.9437923 4.0362163 6.6509523 6.2839646 -0.401044 -10.745281 -5.440423 2.8874724 -6.933891 -4.654653 3.067624 0.88552845 2.1341739 -4.08218 6.1389165 2.5412922 5.8682446 -2.406342 1.3084136 1.1634096 -0.98077404 1.7696631 12.182171 12.962591 -0.19770029 -3.6461928 3.9238203 4.742367 0.47788003 -2.7286873 -0.39603826 -0.7316965 7.2219954 -6.841339 -5.8701925 -2.858682 9.721803 4.2249045 3.59229 -4.805977 15.547116 -0.16641319 2.3598437 -12.159164 -0.57282466 -3.1549523 8.198531 4.411348	Sucrose is a glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose. It has a role as an osmolyte, a sweetening agent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.
44724350	1.5298126 3.7988737 -1.4994594 -3.6325984 -0.12537067 -1.383639 -3.9109728 1.7863903 -1.5140022 1.0492716 5.812712 -5.1198797 -0.22071183 5.9180584 1.4476454 -1.7775295 0.7155505 -0.5867172 -6.7077336 2.2117734 -2.8976328 -1.6606483 -1.3955998 -2.1534367 -0.19247654 0.690992 -0.5920142 4.7354183 -0.86664593 -3.9781728 1.4969039 -1.4718374 0.14598233 3.1126652 1.8259413 3.181783 0.37851763 2.6565843 -0.7161967 -0.6797627 -0.6411883 0.96313334 0.3301187 -4.495161 -1.3110489 -0.3348286 4.3317113 -1.6248336 1.2871946 3.2664707 4.177749 -1.1663527 1.7661473 1.8692534 -0.052738965 -1.264748 -0.16493821 -3.124727 -2.9130344 -0.38088515 -0.32306066 -1.1110007 0.3572291 1.9645665 -1.8513393 0.5693052 0.037365258 0.8872362 0.26114368 1.3203 -0.0033158213 1.6313733 -2.2070384 -1.2668841 -1.2492753 -0.25271425 -3.5053542 3.005518 4.175779 5.156342 0.50721335 -0.85471565 1.1528263 1.6696703 -0.9984845 -1.7279222 2.009313 -0.21972394 4.5558896 -1.151561 -2.0383632 -1.9225012 0.33669177 -0.22830066 -0.17237481 3.2496896 0.6437216 1.8074335 -1.7041159 0.45275325 -0.9466869 -3.8304195 -2.7650077 -0.74177164 1.0930016 0.07892728 0.22399053 -3.719641 1.214457 0.95133555 -1.6518803 -2.1092687 -3.3034685 -0.7085339 3.9025574 -1.3970984 2.1270165 0.5339922 0.20114449 2.2289135 2.5236938 0.604693 -3.1048138 -1.0413032 3.353249 -6.0036745 4.285676 2.8585393 0.019976906 1.2686367 3.925576 0.19998369 -4.5617433 1.1825463 2.453499 1.4207009 0.30695483 -0.5438697 3.0021625 2.7537093 -2.1992128 -1.4377773 -1.9092056 2.0391383 6.152042 -5.4495654 0.23514797 2.718587 -3.3784611 0.81729156 2.7218885 -1.0026801 -8.226668 0.8529613 -0.76080847 -0.15285286 1.8879817 2.4147837 1.0881416 -3.807515 -1.3538356 -0.08299217 -3.298115 -2.6399496 3.522891 -1.8485154 3.927836 4.19277 -2.295865 0.7544926 0.635136 1.3407552 2.8760784 -1.1722275 0.6583878 -2.2766533 4.412231 2.2807508 -2.6471803 -2.4521632 3.7176409 1.589615 -1.9552834 -0.87938935 1.7558753 0.33268023 -3.9057767 2.7301564 0.024938673 2.4047287 2.698351 2.3447447 -1.6621468 -2.308313 -2.964649 -2.098263 -1.3747789 -0.520925 0.620096 0.541443 -0.78971285 -2.710928 0.635478 1.8719501 0.12270396 0.04260063 -0.6022582 -1.8132544 2.7971776 1.8309058 -1.9516199 2.3822594 0.2942718 1.3250196 0.52654374 1.0155098 -0.9429293 3.5880878 1.1583447 -1.7673182 1.1333867 -2.8935297 -3.6317165 -1.2885116 -5.9954453 -0.7212069 3.3456504 -1.157967 -0.6830632 -0.22780243 2.5330153 6.829467 -0.57322496 -2.4465122 0.14139539 -0.9757357 -0.043587312 0.730861 0.21267383 -0.24724343 1.5886238 -1.9944175 -0.56192774 -1.21626 -0.1920921 -1.7453306 0.4983961 0.9836292 -3.2303557 2.640561 -0.6477662 3.783293 3.5731277 -0.32751063 -1.213461 -0.27584872 1.325719 -3.397943 1.0563589 -2.8769257 0.6320986 -0.042512752 -1.8543897 1.3311787 -1.8951045 0.6047514 -0.6938443 -0.5653502 0.42084002 1.9788132 0.8114234 -1.2520752 0.39571297 2.2896588 5.826249 -2.9463198 2.7005763 2.2128491 0.6297655 -1.2568185 -3.4492586 -3.7019546 -4.3619695 4.0065823 3.824674 -1.3277376 1.0488689 0.8872584 3.4761395 0.59650975 2.0409338 1.2328753 4.6770396 -4.795215 0.13158141 -4.5033746 -1.4688898 1.2765083 -0.24729237 2.0366268	Mexiletine hydrochloride is a hydrochloride composed of equimolar amounts of mexiletine and hydrogen chloride. It has a role as an anti-arrhythmia drug. It contains a mexiletine.
6711158	-2.3892536 5.60831 -4.3014746 -2.256889 0.88630474 -9.33703 -9.719895 4.7137103 -0.9924664 0.9324152 6.808313 -9.274727 -1.5854235 12.472657 4.8963747 -2.7596068 6.686629 0.9019536 -13.296152 7.1702394 -7.293699 -5.5026336 1.0745196 -7.708836 1.6896365 -1.038924 -1.1686089 5.9920554 -1.6372343 -3.9855328 -1.8530102 0.062401127 5.5093794 5.894548 -0.72049034 6.267355 4.9724665 2.9536672 1.2853128 -1.8795272 -2.9868562 2.3315034 -0.021123292 -9.1954155 0.099168435 -2.4578092 9.620171 -5.588196 1.4958425 5.9290576 8.06245 1.1981947 3.288804 6.329831 -3.8782284 1.230109 -5.527232 -7.949971 -4.4693236 -1.2495744 -1.3063526 -1.4830602 -2.14102 0.7809394 -2.4014258 1.8674078 1.8592921 3.5755136 -1.6770891 6.541968 3.583369 0.47525 -1.003494 -0.9651296 -3.9332457 -4.7369847 -5.7990265 11.426443 12.4094715 10.092126 3.2497973 -6.039143 0.96351415 0.97465307 0.75777066 -2.37816 -0.29204017 -1.8321314 11.594754 -3.7425704 -3.8501048 -10.105039 -1.3280201 -0.53835624 1.9154019 1.1096357 1.7671727 -1.6227975 -7.9479504 2.0268881 -1.8162845 -8.410323 -7.1908684 -2.8919406 4.9180408 2.6944082 0.20428966 -2.5885508 1.3174336 -0.3988006 -3.8860772 -2.0695157 -2.3312478 -1.5269016 7.68826 -6.382514 1.0226239 0.671739 3.17297 9.076616 6.664234 -2.5543735 -7.4116077 -3.3897283 9.359288 -5.5147505 7.7396026 7.279455 -3.644555 1.3272426 6.854187 1.3707328 -12.209691 2.2083437 14.220498 7.6714344 -3.175421 -7.0796423 2.6678247 9.961493 -3.8895764 -2.3407948 -1.4662064 7.1231146 12.093903 -9.810287 -3.5949476 1.1430463 -8.138566 1.283253 10.7439165 -6.822899 -15.209783 4.5106316 -3.2905223 -0.3640882 9.011227 1.476381 -1.6468031 -10.139206 -1.3555212 -1.1957312 -3.4449263 -2.747318 9.20952 -6.1173496 13.361699 2.8436477 -3.912872 -4.5029945 -1.2668457 -0.9204774 10.74878 -3.0433583 5.301843 -3.538686 7.2021394 0.08420256 -4.4352965 4.171852 9.718684 -2.093808 -9.202636 -4.034079 5.899772 -0.81313455 -10.489299 5.117796 0.90712345 1.27183 9.234666 -2.4643593 -0.6638299 -1.8208678 -8.600278 -4.8807936 4.896771 -2.0934536 -3.6093137 -0.82370365 1.8684986 -9.153578 0.56822354 3.467122 -2.8001556 1.8491608 -0.6649991 -4.5098033 7.707349 2.3476467 -3.3776553 10.895691 2.6002836 2.5176687 9.670902 2.0480819 -3.0703976 4.847189 -3.5996633 -4.3228593 3.0010848 -9.805623 -9.508784 -4.6227207 -8.786129 -0.61368364 8.569078 -3.3399549 4.6128736 -6.344681 5.1169944 14.752654 4.3722095 -4.3311257 -4.3644304 0.4104355 -2.454648 3.1192431 1.773994 -2.2598433 1.1995808 -9.104194 -8.98971 4.0089808 0.9364585 -5.277262 7.500513 2.186477 -7.2845564 0.85068244 4.4624567 8.396761 7.482404 -1.5494576 -7.1358585 -0.952695 5.741525 -6.858496 4.4378233 -11.064416 -1.0992028 -5.086988 -6.749476 6.4621964 -11.172474 -1.9761343 -0.8309807 -0.19160251 1.0699579 5.2108197 6.3098335 -1.8371668 2.0878482 14.049685 14.500756 -4.281038 4.2131124 5.7596984 0.2163518 -2.2685416 -11.478149 -7.308533 -5.358222 9.361951 5.431666 -4.357406 3.20435 -1.8279517 6.938669 0.96675485 1.7944411 0.4805678 8.846158 -3.550306 3.7419214 -7.1850605 3.5023239 0.37123945 2.2644818 7.4227533	2',7'-difluorofluorescein is a xanthene dye that is fluorescein bearing two fluoro substituents at positions 2' and 7'. It has a role as a fluorochrome.
10100906	-4.769391 8.667618 3.8050401 -3.5066729 1.3666667 -26.077154 -4.5684905 0.75164527 9.989303 3.2842577 7.636739 -14.241987 -7.5471306 20.021885 14.122177 -0.16370876 10.932175 -6.8881874 -33.984077 14.895867 -7.655282 -19.04203 -5.5094934 -11.780244 -5.0010667 2.766985 0.6944878 13.177147 -0.9723728 -5.1962137 1.7775713 -1.2047236 8.354461 10.545654 13.912108 3.601179 -4.3072143 9.856194 3.7043025 -3.2225854 -11.997375 2.684283 -3.6356273 -7.3147507 2.9910002 -0.98750246 7.9245095 0.569697 3.1741014 26.00146 11.248185 -1.9688386 10.61155 4.345455 10.418015 4.3142524 -11.428686 4.530916 -5.0787754 -3.118638 -2.1403508 -10.055137 -2.6772482 5.5354 -4.0852213 -3.6311185 3.9192183 5.230373 -4.41277 -2.1125422 6.39305 2.6109529 -6.8271427 4.90487 -3.0944731 -9.933529 -20.333239 21.900408 8.441803 8.679215 -3.9322236 -11.405694 -4.728672 1.4159449 5.615102 -2.327179 6.355857 -1.341958 17.056122 -8.122671 -1.4909704 -9.739982 -1.5466868 0.3871286 3.378137 -2.7573593 8.88714 4.682691 -6.183657 -1.4328814 9.366657 -9.600012 -20.01064 -2.9552023 14.23448 4.8270297 -1.3624619 -1.0101614 5.7087274 -0.9505248 -10.997804 3.7414496 2.1887167 -2.7623878 21.709644 -13.556305 -3.480392 1.956708 11.838966 14.533275 14.383553 2.462384 -16.453695 -5.7987947 13.018002 -23.023533 16.15424 13.332299 -17.599663 7.0791764 0.075017065 4.6229005 -17.821793 9.655855 30.525007 11.759546 3.0391343 -9.277978 17.144989 19.170458 -12.056974 -2.2245703 1.4215162 8.064832 29.844883 -13.665271 -8.683685 11.71931 -16.66398 3.9725027 18.560343 -0.12314822 -24.07853 5.5639367 -5.2256804 11.338257 22.032469 8.53169 13.903383 -12.63694 -16.719109 2.2003682 -7.0449705 -4.424523 15.306547 -5.270543 34.361797 9.327812 -7.1518345 -5.224602 5.4500422 11.38396 14.635392 -6.510433 0.558863 1.760187 14.418222 10.341626 -6.6648088 3.6580749 -5.981494 -1.4063447 -18.864946 -4.4568605 6.2375007 -6.450381 -1.9602343 -4.0658736 1.13011 1.5749805 10.562996 3.1332843 3.0458455 7.182997 -8.405773 6.3228583 5.355009 -2.3636875 -0.48054484 -2.1839597 5.2892632 -9.445093 8.42886 11.642587 2.685797 -2.5802474 -6.230483 -0.74836516 4.659772 8.872359 -0.21232119 5.601697 -7.6193304 -3.6047118 0.16808863 6.648368 -2.6381238 6.192667 3.9539406 -10.339955 0.6338831 -10.442276 -5.399159 6.156316 -8.141216 -10.652262 0.17049494 -2.0148535 6.1062202 -3.3857095 5.115182 11.264606 5.860345 0.23899253 -8.003814 -0.7181772 6.543842 1.9277714 -10.900774 -7.4389396 -2.3328993 -9.693632 -6.3674326 -0.5625444 10.817181 1.3300314 3.001472 -6.760627 -3.511312 1.0116816 2.6063762 9.958325 -1.7334778 6.9031754 2.3859448 6.4948516 2.2358713 -19.025269 -3.8591049 -3.160837 -6.9117503 -10.834581 -1.9648975 5.0347986 -7.528776 -2.9512804 5.636684 4.0292354 7.057319 4.815248 4.871102 -2.5872786 -1.1754152 14.134752 22.327059 10.864375 4.410115 0.54094446 8.983631 4.088763 -7.256499 -10.629574 -4.015625 5.323332 15.498152 -13.128453 -0.2548136 -5.0777617 17.818487 5.2312384 2.6518338 -3.0369177 21.484303 -2.9903862 6.777736 -15.515671 2.154923 -7.351232 9.893593 6.32985	Delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside is an anthocyanin cation consisting of delphinidin with two beta-D-glucosyl residues attached to the 3- and 5-hydroxy groups. It is an anthocyanin cation, a beta-D-glucoside and a 5-hydroxyanthocyanin O-beta-D-glucoside. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine.
119058148	1.4891188 7.084359 -1.6243728 -0.738666 -2.5787768 -7.481851 -6.1705766 1.384231 -1.1443353 3.9946396 1.4848094 -2.4727662 0.9811675 2.4045672 2.0224147 -1.4064385 0.21036933 2.5889971 -3.1514862 3.9688673 -5.3050284 -4.4362936 -3.0707028 -5.484103 -1.4140353 1.7956002 0.62432134 2.4173682 -1.3356725 -4.284549 -2.3455298 -3.6611776 2.812397 5.5566363 2.9411404 3.2886653 1.4386741 2.086111 -0.46717927 3.3590503 -3.0585299 2.012638 3.9356222 -1.8968009 -0.527773 -0.90930736 3.1095905 -1.1343646 -3.6626236 0.686852 8.083678 -2.3866887 4.3459306 3.0628884 1.6472255 -0.19035737 0.13426511 -3.6075974 -4.077186 0.78445154 2.5951314 -1.0637217 -3.22775 1.7712293 -2.4324412 0.31854898 0.3193946 4.9627566 -1.711303 -0.77211833 1.0100237 5.090467 -5.2819386 -4.7803473 -1.3547804 -3.5612195 -4.1109333 2.7437472 4.8528376 5.305715 2.1000338 -5.9329686 2.186511 2.7899418 0.5287626 -2.7092698 1.1912143 0.60019684 2.1927226 -1.1549815 -0.6712562 -1.7990527 -0.1400282 2.40147 -3.2518458 3.7375045 0.9618543 -1.3060826 -5.9378963 -3.3568978 0.6129621 -5.8317337 -6.209785 -2.1789193 5.7597446 -1.6515322 0.9669413 -4.662237 -1.1526322 2.3694735 -0.029182859 -3.5303793 -3.7254262 -1.3292885 7.550881 -2.0544257 4.0125585 -1.2271495 3.6762812 3.1769454 4.187137 -4.207143 -6.1459665 -2.833311 6.534748 -5.882576 8.577032 2.6471713 0.7199787 3.1523542 4.8253436 1.2015963 -6.957257 1.939503 8.369279 3.5746477 2.128377 -1.9442327 4.4230447 5.4889317 0.9043669 -2.4929597 -0.2203998 4.0852556 7.189647 -3.1314013 -0.76398385 3.8147123 -2.0064957 2.4069526 3.9883313 -1.8118212 -10.755218 -2.0323849 -0.28074998 -1.8040594 7.6239595 0.31627917 0.89736146 -5.062898 -3.29072 0.57161355 -4.394938 -1.0026208 3.0489824 -5.844076 8.121566 3.5616617 -5.966061 -2.2662325 -2.265187 -1.2065198 5.5121083 -1.2451156 3.5307076 -1.7874589 1.6187229 3.6430008 1.475033 2.9058928 4.3704343 -0.24722089 -4.75826 -3.6458938 2.843367 -6.0003715 -7.080902 3.893099 1.1587151 0.4026156 8.145851 2.773755 -0.6280818 -0.28249606 -6.548528 0.29296502 4.6693783 -0.42297322 -0.5596507 -0.7419945 -0.5466008 -7.066243 2.2277038 6.714501 0.045794282 1.8528517 4.177516 -3.467609 4.892834 4.776166 0.32896233 5.9010587 3.2396996 1.3257477 6.479123 0.19714798 -3.2116196 -1.1359293 -0.26500165 -3.75203 4.480367 -8.757415 -4.0860457 -1.1045618 -7.642536 -4.003388 3.3890834 -2.897021 -0.48696366 -3.3835657 0.9600198 7.229934 1.2137853 -3.1356614 2.147145 0.37949434 2.0642831 -1.1623409 1.8593953 -0.8392277 1.9605703 -4.6424465 -4.765028 0.8638864 -1.5156571 -6.023109 2.1194959 2.5443044 -3.369306 -1.1319659 6.3856544 4.588064 -0.29818895 1.7486067 -0.17965394 2.818973 5.2176375 -5.543239 0.889466 -4.725528 -1.8927025 -3.1163843 -5.5852914 0.46619534 -7.1687574 -1.4190723 -0.07408579 0.48587304 2.922571 2.9703226 1.383567 2.7585208 2.2451694 6.690341 5.4286613 -4.5076413 5.409624 2.104635 -2.807704 -1.7698352 -3.6721227 -3.6254036 -2.1894298 2.8503344 4.4021254 -4.326789 -0.39385682 0.5655738 2.020223 -1.597599 3.8290048 -0.37127554 6.4089813 -2.25132 0.35835016 -5.580453 2.8673017 -1.9788082 1.3064159 3.3558178	(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid.
442896	-8.230512 1.8568354 -1.4246311 -0.030795455 -2.833954 -8.10919 -9.373812 -5.675636 0.18948336 2.9165788 12.168849 -11.9263525 0.6670091 23.12925 10.949137 0.8008057 7.1372814 -0.47550726 -17.974653 11.583419 -0.18206406 -4.63785 3.2994828 -6.454891 -4.264464 0.55623925 -4.1420927 15.300008 -0.051790215 -1.9253972 6.574246 -2.5297616 5.2813015 8.924043 3.1301627 4.8635783 -1.6069179 3.4565759 1.0458804 -5.25712 0.22663069 6.940507 -3.3145049 -11.290321 7.2351017 -14.147311 7.306323 -9.694714 6.5220604 7.511701 8.35591 -7.689648 6.1845026 4.513027 2.338241 3.8355498 -4.624972 -3.1151369 -6.267787 -4.048004 -5.420629 -3.1578171 -7.87646 9.6376095 1.6112404 -8.672839 2.5162563 2.9283814 1.6385572 3.4419355 1.2790083 -0.13608906 -3.3582962 2.5117085 -1.5848804 -3.2922058 -12.128231 15.802849 9.743318 10.477441 -2.3682585 -4.9964204 -0.80696595 1.353426 3.8967927 -3.1446662 -4.497941 -9.198818 16.664421 -4.058831 -5.8358006 -3.2767842 4.09332 -0.76149255 4.723499 4.8291707 4.665715 3.1977334 2.15313 -2.8467336 1.3940051 -12.833544 -8.46243 -3.6786442 3.7275398 6.303072 1.6911781 -13.705668 3.181191 3.6242619 -5.2085595 -2.1041796 -7.920648 -3.1567166 9.684818 -3.7934637 2.1046185 0.5609482 2.617652 2.4402173 7.124865 1.2309594 -1.5262635 0.60608476 9.87139 -15.062935 11.219406 3.5719569 -9.539979 5.3565354 3.648302 2.1667414 -12.150762 3.1619494 12.958476 7.3053756 0.4919021 1.2204722 5.50395 11.587135 -7.8437095 -1.8263289 -7.4422436 1.2669921 10.435253 -10.453533 -2.5908947 -0.10472214 -7.1663656 4.77955 6.1358314 -2.4548864 -18.673473 5.772242 -2.42665 6.0574265 9.452008 -0.19267294 4.837105 -11.3201685 -10.155755 1.5106995 -2.3193974 -1.9907596 11.969578 -4.348483 10.645512 11.191383 -6.4153423 -3.6631129 4.580463 4.6372094 5.2513256 -0.85152346 3.7287858 -4.55322 4.189503 8.088534 -5.8406262 0.7318446 3.7359161 1.4847231 -7.2283335 -5.7961783 5.7658243 -6.4533796 -9.34397 5.4217043 2.478065 3.8008246 -0.5310861 -2.7994647 3.4233313 -1.1637299 -3.350427 -0.99839216 2.449593 -7.8820796 2.2365 0.5012813 5.833575 -3.531641 4.4746504 5.073795 0.46601954 -0.007213548 -4.320277 -0.31624728 4.3643045 4.887111 -3.92164 6.203126 0.6513737 -3.7335374 4.5110817 1.9642733 -0.36425275 8.578419 0.7209916 -2.0417356 7.44311 -10.642313 -5.2043915 1.6486745 -7.6741962 -5.3020267 8.644706 -2.136241 0.6638502 -5.3081765 5.370148 13.008182 -0.2185069 -6.874484 -0.3209913 2.5358975 -2.727098 -0.26435283 -2.085895 -3.104851 -1.5176988 -3.2209527 -2.5245528 -1.3559257 0.18783703 -1.8025365 5.0997252 -1.9440587 -2.2070816 -1.2739863 -2.512013 5.1840124 7.7022424 1.2624798 -2.6457455 -0.5337706 0.8007707 -7.0872116 1.5443065 -4.0585337 -5.6182065 -6.291438 -6.8022757 4.6885066 -6.8672204 0.70262325 -3.712197 1.8594075 -1.7730988 5.796381 2.0570273 -7.724144 2.1111684 8.9720335 10.98094 -5.911285 5.8992867 6.9327292 6.279369 -2.456504 -14.606913 -6.677104 -11.998713 9.467313 8.932252 -5.135569 6.203964 0.10219446 6.874629 -1.585717 -0.3758019 1.9034725 11.989724 -4.6560154 2.8964834 -5.526541 -0.97383034 -2.9452791 1.6086955 11.049799	Magnoshinin is a neolignan that consists of 1,2-dihydronaphthalene substituted by a 2,4,5-trimethoxyphenyl group at position 1 (the 1S,2R stereoisomer), methyl groups at positions 2 and 3, and methoxy groups at positions 5, 7 and 8 repectively. It has a role as an anti-inflammatory agent and a metabolite. It is a member of methoxybenzenes, a member of naphthalenes and a neolignan.
45479292	5.1057873 12.670913 -1.5944829 -19.76699 -8.091201 -15.276997 -7.002822 13.706953 -3.26756 20.049568 17.968533 -13.935085 11.139361 10.341096 10.010607 -19.026278 10.909687 0.8879844 -36.25584 -9.004688 -3.5075011 -18.338438 -15.39055 -22.894651 -15.468512 -0.6374947 6.554467 38.672626 -12.597851 -17.89267 -4.805594 -1.6265445 6.5700293 8.417289 29.469728 11.028387 -1.0378958 16.166452 0.32615328 -0.06897744 6.1905346 -6.453453 -1.4775567 -18.077429 -21.229113 10.070223 2.1412547 4.5465975 -4.8386593 14.259774 23.04061 -10.472949 23.712343 21.000076 19.907324 -9.111119 -8.287104 -5.7617927 -7.4373145 -16.641144 14.3531065 -17.759464 2.5705547 27.347975 -9.537013 9.187801 8.607075 -7.578771 20.427357 -4.4669666 11.607222 12.0871725 -30.022404 7.600421 -7.098735 1.5660932 -22.300581 9.772445 8.9128065 -10.032479 -16.58538 -4.0166125 -8.840379 8.284297 4.2365522 0.092706144 9.740482 -1.946022 18.554712 -6.454848 -3.9658365 8.75759 22.326357 2.4008203 -3.814793 -1.3145062 20.535624 0.18039128 11.344206 -4.0636687 12.387335 0.81181574 -21.621576 -10.480451 -11.205177 10.246648 -0.76987004 -6.085059 16.279139 14.243122 -13.183986 6.4266286 -24.240793 -3.6011589 0.78726095 -9.403485 -12.617312 6.035081 18.198725 28.719023 27.507101 3.2305024 10.118828 8.913908 6.774173 -43.193268 27.18073 25.524282 -6.571637 24.562738 14.8278 -4.186322 -25.37368 19.255024 29.274082 -3.4050274 3.9309907 6.7011642 46.53273 25.095215 -16.8245 0.06730249 -3.1313527 18.058376 22.997387 -55.042366 -6.8796244 17.057734 -36.271206 5.9804187 -7.4502373 1.418616 -39.567757 12.789306 9.320452 -0.67793804 20.158735 33.36612 43.029675 -15.707718 -38.537437 11.13622 -11.419053 -21.559324 10.051923 -5.476592 13.797235 25.561466 -22.798399 6.509758 14.523916 28.877306 0.30287153 6.3905406 -15.091927 -8.551143 33.225403 23.65084 -8.985403 -14.368623 -3.352142 3.217025 -21.016312 -3.6623383 19.851728 5.499849 -8.305987 -1.4987118 2.3168197 4.8746305 3.3081243 34.2349 10.789899 -6.777908 0.47966903 5.860305 17.258604 1.3625964 2.1773748 10.981264 -6.8740664 -0.77444255 14.88666 18.503706 1.085542 -4.1157665 5.3475957 -7.988801 8.981508 7.4729233 -14.420695 6.629714 -2.7569456 -21.994274 6.1456823 -4.135201 6.574731 -1.126787 24.47294 -5.720815 -3.3159394 19.210253 -17.247627 13.54465 -30.679993 8.245723 -11.7746315 5.2837143 0.11650008 6.839975 2.3062532 8.598639 -9.465743 -13.600919 8.077894 3.2003732 16.421953 -15.0102 -13.775066 -20.540543 -3.3023558 8.408486 0.12530825 -11.535956 1.1076114 9.51607 -0.01718709 -1.6698362 -7.2371063 19.235546 8.606832 -1.3289192 0.75730824 3.6383908 6.445352 -2.2233307 11.678184 -21.077503 -9.905658 -6.1693935 -5.5229425 -25.009604 -7.789939 -0.7798 5.148842 13.456842 10.917233 8.518583 13.650596 -7.4659634 -11.003691 -3.152865 13.765378 4.1978397 8.104776 23.72688 -0.7457242 -4.7633624 12.56423 3.2381492 -19.653175 18.043257 -17.967066 -5.649168 18.583511 -7.5404716 -3.737694 -8.346235 26.979881 17.68411 22.410423 7.7448463 17.512741 4.5279555 2.224685 -17.220879 1.2897106 11.551502 9.36237 8.406383	Trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate(3-) is needed for the new reaction: trans,octacis-decaprenyl phosphate + 5-phospho-alpha-D-ribose 1-diphosphate = trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate + diphosphate It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate.
441979	-0.0067965537 7.3791447 -3.3191018 -3.3194778 -0.23548175 -8.703228 -10.594366 0.7873696 -0.7167191 3.921559 4.249664 -4.982982 -1.1803797 11.520933 3.5064435 -1.6428713 5.9605293 1.5937554 -10.971553 6.830119 -5.0971446 -4.0442 -3.930849 -6.2086987 -3.3015673 -1.4332423 -1.8429157 8.428988 -1.2899842 -4.882551 1.0191957 -0.99044955 2.2420816 5.226793 4.608559 2.4594889 0.6746391 4.411005 -0.20703661 -1.4577149 -2.0280898 4.8587847 3.203325 -2.663343 0.4378959 -5.8556056 5.942955 -3.7553391 0.07199453 5.58648 7.262736 -3.1891108 4.456389 2.6360707 -0.030907713 0.113282904 -2.7515044 -3.4835734 -5.266675 0.74475753 -0.4566558 -2.30009 -3.3721125 4.4142823 -2.419773 -0.8380941 -0.8339221 4.2233696 -0.35514826 1.7762501 -1.5712126 3.3423126 -3.660182 0.17125033 -0.7190192 -2.624414 -8.212609 10.127651 6.6742 9.1064825 -2.075744 -4.365733 1.7861423 3.6400964 -0.42868686 -3.4755669 1.7859709 -2.7349916 9.8277 -5.376794 -2.5815082 -4.2767954 0.12268944 2.0569563 -1.7096745 2.172878 -1.5040205 -0.39128208 -3.1913724 -1.2349861 -1.9131826 -7.299668 -7.6304502 -2.4915159 7.956521 1.907032 0.7125779 -7.4952064 -2.2911427 4.881429 -2.7204502 -3.331187 -3.6921387 -1.7658862 10.835556 -6.5893083 3.4173398 2.4239023 4.6581492 5.3084145 3.7189255 -0.7528146 -6.24821 -2.5450053 10.133798 -9.0301 11.166747 4.2617154 -1.8954456 3.854583 4.9791083 1.4923896 -10.650026 5.8604016 10.869757 4.8755603 -0.24059667 -2.2999966 3.8368595 10.150003 -3.4131556 -0.9841877 -2.3716037 3.5228095 8.286607 -3.8165176 -3.6492898 5.217686 -7.404284 2.4772518 7.7371407 -2.300711 -11.297258 3.0188744 -1.1121304 -1.3136467 6.3259044 1.7706593 3.5847292 -8.97086 -6.034073 -0.64851475 -5.935416 -2.8879054 2.2172227 -4.949029 13.5539055 5.842442 -6.5987463 -1.6731293 0.48301327 -0.06455356 6.8744535 0.44980657 2.3233616 -3.8649435 3.0157099 3.5586574 -2.8102872 2.243512 5.407766 -0.19662088 -6.223077 -2.3191187 4.021577 -3.106862 -7.752796 3.7191138 -0.72868544 0.85764 7.8206077 -1.9071363 0.03907147 -2.1371338 -3.909592 -2.2701087 4.08491 -2.0116434 0.7915188 0.87964344 2.3339992 -7.2025533 1.3778862 5.80714 1.941532 4.4547467 2.337297 -1.4599524 6.237342 4.396846 -0.47354552 5.4393053 1.724695 1.388605 3.4794729 4.671236 -1.4937952 1.7751051 -2.3390284 -3.0203161 3.5212994 -11.671916 -4.4315147 -2.1190684 -7.561588 -1.5823298 4.7898335 -3.4551206 2.3958101 -3.6081805 2.308581 7.563996 3.8705263 -2.485182 -1.5404782 1.1154552 -0.59456575 2.0685751 -0.2026365 -1.7375396 -0.015410177 -6.9140754 -6.9005394 0.47605956 -1.452052 -3.7203376 5.000536 0.98472726 -4.2304015 -2.0650723 4.841577 4.431965 3.717743 -0.8864814 -1.7510887 2.6650922 3.9006062 -6.3814836 0.6546035 -5.1313267 -3.9956603 -1.8540463 -7.4160657 2.8795345 -7.705338 -1.9840325 -3.1417098 0.36296675 2.1143417 4.6578813 1.9444437 -2.8277311 1.5065023 9.384443 11.929371 -4.848134 3.352704 1.2927377 -1.819638 -1.3899283 -9.545156 -7.245446 -3.1208172 8.259803 2.9246523 -5.000438 0.71489054 -2.8295105 6.1544366 -0.92544913 0.8399003 0.18074928 10.068287 -4.066082 0.7936809 -7.16072 2.9157546 -1.7132246 -0.54718643 6.4938097	Alstonine is an indole alkaloid with formula C21H20N2O3, isolated from several Rauvolfia species and exhibits antipsychotic activity. It has a role as an antipsychotic agent. It is a methyl ester, an organic heteropentacyclic compound, a zwitterion and an indole alkaloid. It is a conjugate base of an alstonine(1+).
2761492	-1.6117271 2.8835692 -1.6660721 -2.6376693 0.64532506 -4.7430773 -3.900943 1.6658809 -2.7785797 0.009430025 3.4942648 -4.751457 0.42808625 2.1560133 0.21054447 -0.51990116 -0.13547052 0.16046375 -7.1660147 3.3118463 -4.3627687 -2.6119165 -0.54556406 -4.0674963 0.117690966 0.80173016 -0.99313056 2.654223 -1.6025299 -3.3448143 -1.1307558 -1.8573242 3.0978763 2.480738 -0.097089395 3.3955073 0.92518896 1.5254571 1.0759048 1.8877106 -2.7226086 -0.088373676 0.799633 -2.7118344 -3.23959 -1.3007296 2.764248 -1.9048661 -1.7581828 2.606288 3.112166 1.28114 1.275375 2.0374503 0.5838134 0.7031728 -1.5541036 -1.6972321 -2.3308942 -0.59232265 -1.5931977 -0.92796636 1.6275394 3.3364837 -1.9654408 2.464778 0.92349845 1.1552378 -1.008635 2.172002 1.1599493 3.4460232 -1.4182426 -0.23517834 -1.9218296 -0.4563554 -0.6775474 2.413445 2.3681908 4.76087 -0.44360825 -2.143138 0.5374105 0.47030523 0.33696502 -1.3670338 0.48407808 1.1707047 4.129733 -0.2827553 -0.64373046 -2.9899995 -0.61019397 1.5631182 0.11002739 1.3522336 -0.91688174 0.27023 -5.0266085 0.25208333 1.0558809 -0.33586553 -3.1040595 -2.4644876 0.92365485 -0.31719577 0.21971442 -0.90914464 0.20837682 0.83948 -1.0281368 -3.9163911 -3.109074 -1.4770973 1.6723999 -1.7330048 3.2626722 1.8530302 0.67264885 2.8893797 0.26067019 -1.6203911 -3.8596435 -0.7801007 3.0172844 -2.5008574 2.9086528 4.2277794 0.20649317 -1.0381819 4.443709 0.2303425 -4.347249 2.3154478 4.5627522 1.5477613 -1.6825984 -1.6051899 3.7972047 0.5498055 -0.54182315 0.35698545 0.7078545 1.9942373 6.4187055 -6.1614933 -2.096874 2.1994908 -3.5969644 1.2129812 4.5644126 -2.7105706 -5.4400353 0.7090972 -0.14435321 1.3008901 4.254912 0.91079366 0.3071906 -2.7426183 -1.6074843 -0.46820298 -2.2059367 -2.5750215 2.1408598 -3.5831637 8.134648 2.2136364 -1.3282702 -1.0932808 -1.3240744 0.35423425 3.6841354 -1.2089611 1.5057924 -2.7322664 5.811201 -0.06323261 -4.877599 -3.2225995 4.647195 -0.71022207 -4.4076405 -0.9145024 4.4241304 2.214479 -4.173794 0.98030967 0.18194564 0.59781826 5.944754 1.1287656 0.7685062 -3.0853376 -2.849761 -0.031323664 1.1512967 0.087045714 -0.09634844 -2.36988 -1.1079092 -4.672252 1.1637713 0.5968087 0.5458898 0.07622467 0.8350766 -0.9123609 3.5200295 1.5184985 -0.68963367 3.8681188 1.2321917 0.82203007 3.3699849 0.82278 -3.5431495 0.77919054 0.96579975 -0.9900274 0.82147044 -3.516036 -3.8898053 0.27682066 -5.1959558 0.7457642 1.0462452 -2.407605 -1.258003 -0.22169633 1.3275888 5.763796 0.1804656 -1.7208564 -0.6518147 0.72828215 0.5506742 0.22459479 -0.00995931 0.47112334 0.28255984 -2.3477626 -0.7047094 1.5252421 -0.9669528 -2.7569897 1.4120754 -0.48650208 -3.5435307 0.7715676 1.9973274 3.596475 0.6978636 -0.037825864 -3.3093963 -0.1918741 3.4930882 -2.399092 1.011997 -2.3756614 -0.58588225 -1.8842235 -2.0196934 1.7567114 -2.5529616 -0.8782566 1.1309121 0.6165607 1.5504011 1.082459 -0.22536685 -1.208172 1.1020805 4.616504 6.3662324 -2.87534 0.9401832 3.0353854 -1.6831484 -0.8991525 -4.946484 -4.210943 -1.9013315 3.6021628 3.094384 -1.013314 2.7029192 -0.082123436 2.7752795 -1.0008781 3.472037 0.33130413 2.6976652 -2.9382403 0.91187996 -1.9764004 1.0092477 1.2976127 0.9380734 2.1646152	3-chloro-L-phenylalanine is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the meta-hydrogens of the phenyl group has been replaced by a chlorine. It is a chloroamino acid, a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of monochlorobenzenes.
71728402	-1.9231597 2.1285732 -1.2250248 -4.858493 1.41553 -9.588412 -3.287933 4.0663476 -2.887313 1.7875608 5.979393 -7.731699 2.759359 5.9250665 5.793974 -0.3464823 4.65318 1.669769 -10.07305 4.0893455 -3.07823 -7.306262 1.3257606 -8.472133 3.6865819 -0.33935216 0.91792196 8.038641 -3.230899 -3.370111 -1.6410354 -4.0465727 3.338285 3.6926737 -0.8243629 4.720682 1.6869352 3.3559694 0.65485275 1.0610082 -3.4101267 1.2591254 0.6762784 -5.624072 -0.8824309 -1.0732619 6.9108505 -2.1526563 0.13188863 7.9774137 6.4193387 1.6803577 2.5716197 3.7597365 -1.9647754 0.9250149 -6.908725 -4.8135524 -1.7247654 -0.6142267 -3.0117269 -3.1629887 -0.70994097 0.24476224 -1.6827927 -0.6050486 1.1723198 0.91930735 -1.754615 5.486135 4.424304 0.8485528 -1.2147129 1.8601513 -3.2596004 -4.9217434 -7.2680526 6.6459165 6.9527535 6.9055977 1.3916155 -4.9795365 -1.4804809 0.29064423 1.2535291 -2.5680752 -0.36453632 -1.7641139 8.035746 -1.9343752 -1.0013009 -5.193966 -0.09040037 2.2599227 1.2979301 1.5398523 1.7317508 -0.50679255 -7.597549 -0.6278999 0.53635347 -5.4605064 -7.731711 -3.0744631 3.3568192 0.06677417 -2.134836 -4.1102257 1.8562547 -0.50034827 -3.0214503 -3.5941122 -4.0529556 0.12872249 6.6641283 -3.7469933 4.21064 -0.1185525 0.36937764 7.129127 2.7129576 -0.9798264 -4.5605774 -2.8542655 6.7592096 -5.7815127 4.7780433 7.1204243 -2.0114176 1.9746574 4.0588574 0.70789427 -8.574448 0.28058326 7.9869533 4.9045434 -3.2816174 -3.2480695 5.966042 5.6337223 -3.1358778 -1.6278484 -2.242003 4.2817163 9.905636 -8.25751 -1.4114158 0.9084585 -5.88705 2.028792 8.172178 -2.9812508 -12.174279 1.9695938 -3.0649924 2.645588 6.686279 1.0839294 0.38481313 -7.192767 -3.7804098 -0.35361934 -0.27744517 -4.176432 6.3673663 -3.9037476 10.879012 4.4852514 -3.9348989 -4.973002 -1.093216 1.6697384 7.248188 -0.32199752 1.8073756 -1.3255508 4.8644 1.6148164 -5.1208158 1.1539236 7.2780113 -2.8340802 -9.346465 -2.3530226 4.194092 -1.0551106 -6.965909 2.6163082 -1.7735476 3.7433503 6.6400843 0.26107067 0.8308745 -0.23318413 -8.178418 -0.7983718 5.8440566 -0.6525303 -1.2581074 -2.264305 -1.4407971 -9.40232 2.3233318 2.9527779 -1.6159264 -1.9267828 1.047498 -1.2523476 5.6503906 3.3992155 -0.64317966 5.4556894 0.97714055 -1.3149014 4.290756 0.59270793 -3.3655536 1.8092444 0.87165606 -3.5450392 2.3317041 -3.595847 -6.9669023 -0.7631137 -8.251077 0.70638937 4.300261 -0.4922681 -0.5709793 -3.6853044 4.89936 8.555684 -0.16055818 -2.6206708 -3.0504656 0.90935683 -1.519517 0.5978845 -0.42097187 -3.1840258 0.8772926 -2.5813224 -4.1883187 0.25599545 1.2786422 -3.313511 1.9671141 0.20044912 -2.8824644 2.5657232 3.3891358 7.454806 0.8110481 0.6337519 -4.6177382 -1.1538681 2.608808 -4.902967 0.98720974 -5.7811704 0.069973215 -6.789151 -4.1432133 2.0490708 -6.078957 0.021927014 0.20482199 2.1338096 1.4028933 3.1208873 2.1185913 -2.0364883 1.0838773 10.776171 7.224984 -2.9028225 2.223077 3.999408 0.64350474 -0.06256591 -7.3541493 -4.881735 -3.0918963 4.224078 4.555375 -4.326646 4.795238 -0.12208485 5.629967 -0.3116269 3.190353 0.83719456 4.6016245 -1.7353785 0.9927713 -5.141563 4.7207136 -3.3876646 3.2481492 4.488728	2,4,4',6-tetrahydroxydibenzoylmethane is a beta-diketone that is dibenzoylmethane with hydroxy substituents at C-4 of one phenyl group and at C-2, -4 and -6 of the other. It has a role as an antineoplastic agent. It is a beta-diketone and an aromatic ketone. It derives from a dibenzoylmethane.
46873823	0.8973 16.221043 -1.5616584 -21.55678 -8.302798 -26.091503 -4.7939653 13.287867 2.4895031 23.713034 17.360836 -17.142569 8.084736 13.965567 13.733645 -19.922974 16.764858 -4.3295784 -51.630478 -3.024703 -4.7922525 -26.785341 -21.893265 -27.44907 -19.108791 -0.8040763 9.349571 46.26099 -12.224782 -21.533813 -2.5284507 -1.4257925 9.483482 14.000958 39.87136 12.127352 -4.1088777 22.172283 2.5833046 -1.0131121 3.5566406 -3.927926 -3.2447863 -19.087 -25.966257 9.551561 0.36023504 10.576808 -4.0859585 28.79171 26.774488 -12.582398 30.093079 24.34053 28.746967 -9.55833 -11.327504 0.7693661 -8.344256 -20.750984 16.88184 -22.767048 5.7403975 34.0214 -16.197113 9.890106 10.984726 -6.3251324 21.738976 -6.6437798 13.808175 15.796972 -40.296406 11.311113 -7.547197 -2.160556 -32.927883 17.22621 9.823211 -9.773662 -23.807678 -6.5261817 -12.271985 12.807287 8.223397 -1.7567554 13.922508 -2.7238867 25.220327 -10.17567 -4.6401896 8.895577 24.944868 6.4867864 -3.891979 -4.901542 24.946108 1.4976283 12.296956 -6.5579453 18.947195 0.34615806 -31.198267 -12.054865 -5.9261923 14.238998 -2.8611047 -3.6661537 17.562593 19.090626 -18.121096 10.753518 -25.276577 -5.2933683 6.370373 -17.665657 -16.005886 12.494795 23.772036 36.529953 32.131226 7.1907954 7.0670857 8.384373 10.872586 -55.690323 38.273792 31.21062 -15.091921 31.479605 16.093863 -0.7748502 -35.43812 30.46627 43.40262 -3.2398233 4.8799553 6.2790194 60.894024 35.486996 -24.114931 0.14315146 -0.9608868 22.656073 36.170425 -65.62078 -13.298237 26.571756 -48.0796 7.9749594 -4.13814 2.8565094 -49.00202 19.700304 9.520085 1.2954733 32.748714 42.04827 58.635292 -20.497114 -52.216187 10.898098 -18.634918 -23.172255 13.5197935 -6.0895877 30.636915 32.348232 -28.65794 6.271167 19.08879 36.84902 5.203885 6.9999933 -18.579012 -9.355505 44.587025 33.25968 -15.37272 -16.202347 -9.168152 2.71432 -27.37107 -1.85576 24.459917 5.4769354 -7.8451014 -6.09764 4.030329 4.322723 8.202631 38.799484 14.328215 -5.628745 2.8601494 12.002975 20.359789 2.092981 5.237056 13.634022 -5.1888385 -1.026616 19.17481 26.259684 3.161399 -6.055511 4.573297 -9.066691 8.545291 11.134354 -13.617608 7.519373 -5.57966 -25.806479 5.911317 0.89413285 4.5356393 -1.2450883 28.358437 -9.81892 -4.6674147 22.154665 -19.307657 20.56471 -35.834526 5.9852343 -19.038624 10.128894 2.496926 11.4451065 3.204829 9.610193 -10.449369 -14.328966 6.218835 4.6978526 21.44033 -16.026407 -24.27778 -26.323263 -5.9661994 9.656232 0.45545563 -13.31013 3.6432548 10.650031 -0.21774103 -7.1330366 -10.691653 20.234837 11.872487 0.6460194 -2.5294554 7.959919 10.484527 0.68376064 13.269314 -30.188223 -14.075217 -3.7525513 -10.683664 -32.574074 -9.267811 -1.5821126 5.7171645 13.072595 17.43408 12.862742 20.427284 -10.064457 -11.841326 -4.3208756 14.036578 5.586996 15.869077 32.879616 -4.6098475 -6.8767343 17.2474 6.2297354 -23.883503 20.82425 -16.204994 -5.5413074 25.0348 -13.212695 -7.3285522 -9.325208 36.759182 21.092863 26.012651 1.8166118 28.451012 4.1587834 3.1962109 -28.428368 1.5406575 10.0105 15.292909 10.205066	Beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate is a polyprenyl glycosyl diphosphate having eleven prenyl units and with beta-D-glucosyl-(1->4)-N-acetyl-D-glucosamine as the glycosyl fragment. It is a conjugate acid of a beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).
21145165	1.0587424 2.718854 -0.11942172 -1.5543239 -3.4216194 -5.3652472 -2.9773178 0.68891746 1.9290525 4.384362 1.4299967 -2.1011896 0.037962675 4.009882 2.5832467 -1.2635059 2.7986577 -1.4692181 -5.484347 3.0910199 -2.2628121 -6.6717653 -3.3231924 -0.806653 -1.7259163 0.58526945 0.24641493 3.4272575 -0.97361803 -3.8978832 -1.4603076 -2.410588 0.6886562 3.2061899 3.1968627 1.6640185 -0.59013724 3.742976 -0.8157655 2.2997303 -2.4212167 1.8238629 4.652924 -1.7980671 0.35145438 -0.5266891 1.0038985 -1.142372 -2.0207236 2.322621 4.9720297 -2.6068988 3.0924306 0.67020184 2.6054091 2.876512 -1.0675304 0.4517077 -1.0575209 0.13815783 3.7240162 -3.0355198 -2.394709 3.1168532 -2.1346583 -0.5384227 0.72358847 3.8793945 -0.64261335 -1.4809873 0.9268726 1.8703456 -4.534858 -1.0909041 -0.15708238 -1.7727673 -1.2993498 2.2150974 0.8702266 3.5553343 -0.9981032 -2.1558447 0.59760225 1.9664978 1.068808 -2.674211 1.0349137 0.13163674 2.1645033 -1.0382134 0.020663321 0.7491038 -0.0074988604 1.0951436 -1.3121321 1.5349698 0.8590253 0.94029796 -3.660837 -1.154344 0.19723241 -3.1561787 -3.9539115 -0.39643103 3.1674497 -0.18558276 0.48282015 -3.500657 -0.5369042 0.9702221 -1.5232567 0.42640096 -0.5285972 -0.39854425 5.3677497 -0.7449511 1.3098259 -0.88026476 2.3886514 1.5521533 1.9684669 -0.85198843 -2.6616344 -1.2968372 2.0617664 -4.262804 3.517607 1.6366373 -1.6538606 2.4501798 1.5292674 2.0155559 -4.0945106 0.9009704 5.0246735 2.8698459 1.0766219 0.51884913 4.242527 4.0117354 -0.3335644 -0.5727085 -1.9225931 0.7315985 4.048724 -3.9300027 -1.8179233 1.3978636 -1.2570667 0.24655962 0.78215426 -1.4075283 -5.383897 0.20014505 0.32966062 1.6029496 3.5744896 1.8886299 1.334536 -1.4110897 -2.753484 0.797565 -1.2141865 -1.3665539 0.5974186 -2.1004488 5.2801223 2.2189984 -4.5628324 -1.0074971 0.67101103 2.4529982 1.9271349 0.13370594 0.9823837 -0.8581291 1.7897253 2.695273 0.56829816 0.57784957 0.56798697 0.56718224 -3.848532 -0.8833963 0.9768039 -2.0612369 -5.8553014 2.3884673 -0.036990076 0.8514986 4.0822773 1.8804183 -0.18028304 -0.2006419 -1.1741496 0.1795517 3.725263 -0.4834188 0.73306835 0.44402725 -1.6065739 -2.54782 1.4337597 4.3806524 0.029800124 0.04142666 3.063341 -1.5146564 3.6048374 3.1792545 0.3067313 1.6712123 -1.194949 -1.5532502 1.4074805 -0.48698664 -2.3076298 0.3975319 1.1481022 -1.7136487 0.49854192 -2.158256 -1.8004537 0.98816884 -2.7583098 -2.9988928 0.28538236 0.65171283 0.6979943 -0.762469 2.1342645 3.414991 0.7710836 -2.2783225 0.24820133 0.111782104 2.1346884 -1.0810138 -1.9191451 -3.2585092 -0.29175222 -0.16170627 -2.800206 0.83277684 -0.50516427 -3.2005064 -0.63480854 0.3230899 -2.6355221 -3.2027187 1.6996384 1.4832193 -1.385397 1.4783688 1.3608819 2.0470119 1.724375 -1.6804006 1.1958848 -0.3770597 -2.3135996 -1.3289077 -2.1830254 -0.0045075333 -2.2793324 -1.0755992 1.4163965 -0.68522793 -0.10126349 -0.46439913 0.8049511 0.83885694 -0.44230732 3.7599268 1.920819 -1.4515815 1.9741796 2.2222483 -0.22670281 -0.42468598 -2.732354 -0.88739234 -0.6083363 1.0584576 1.742944 -2.5469344 -1.5708995 0.5746408 1.4156195 1.4898202 1.7480288 -0.5267135 5.332379 -0.628875 -1.7872031 -4.915239 1.4236739 -0.9186716 1.9337386 2.739588	1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate is the conjugate base of 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid; major species at pH 7.3. It is a conjugate base of a 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid.
6918469	-2.18826 2.3121336 -2.0255122 -3.8316927 -0.6556016 -6.0833955 -3.6328926 1.9925494 0.31104118 0.21353307 6.6333113 -8.161027 2.0566647 10.510046 6.781891 0.1764165 5.1273036 0.2769863 -10.568412 5.4023056 -2.4541848 -6.297527 1.7901437 -6.2967463 1.5160147 -0.5210805 -0.27387834 7.3410497 -3.070797 -3.3933902 0.56238616 -0.29241288 3.7696314 5.771691 0.4792423 5.532147 -0.18099335 2.6782625 1.12568 -1.3240918 -1.765304 2.5396147 -0.21140373 -8.1002865 2.4296823 -2.1673827 7.2486115 -3.749952 2.9192417 7.5385075 5.7048955 -1.6766583 2.3070126 4.4817963 -1.2308352 2.2958415 -6.441753 -3.3945992 -2.1654105 -1.5842519 -3.122275 -3.0568824 -1.9944867 2.035423 -2.1965537 -1.9662474 1.4957826 2.22584 -1.9515452 5.3441386 4.9326305 -0.057015076 -1.6549894 -0.80549246 -2.972794 -4.591061 -7.625564 8.310528 8.688301 7.996245 1.3191146 -4.2079797 -0.36108357 0.7931456 1.6512011 -1.6141225 -1.9703344 -2.6742928 9.204519 -3.3362198 -2.3542504 -4.1496305 -0.49366754 0.9214978 2.9292297 2.2080657 2.4754086 0.60198927 -4.445159 0.46158758 0.15555835 -8.276424 -7.2582135 -1.4994464 3.791342 1.0258805 -1.7571422 -5.2812862 1.4764692 -0.5639612 -3.3371994 -1.9219791 -2.6532207 -0.8635536 5.9161887 -3.652343 2.1368268 -0.4780626 1.4480213 5.964603 4.2925534 0.18722083 -4.277812 -2.298094 7.2477326 -6.198169 6.001796 4.340631 -4.2562027 1.6149038 2.5572257 1.4866554 -9.19284 -0.7136524 9.396263 6.1127257 -1.8480706 -2.4391525 6.3756514 7.9114947 -4.7773676 -1.8162371 -4.2989554 2.7212949 9.1175165 -9.24754 -3.010983 0.20665063 -5.280516 2.3318474 7.0216045 -2.908647 -13.49635 3.1828198 -1.7758757 2.759939 7.0822377 1.8100947 -0.41440833 -7.1668653 -3.489859 -0.2772955 -2.3452268 -1.9454603 7.607074 -4.115143 9.6655445 4.9275894 -3.010025 -3.4822612 0.4181258 1.7572902 6.0927663 -1.9019364 1.5987185 -1.6327707 5.0584826 3.6807127 -2.9607081 3.0947046 4.68058 -2.1821399 -8.479442 -2.9175403 3.4664714 -2.3761451 -6.6772814 3.6539602 -1.0725728 2.5067143 3.958099 -0.19518173 1.679811 0.13657534 -6.9190717 -2.0348501 3.1235192 -3.9701405 -0.68602526 -1.8213983 1.307814 -6.027841 2.1713505 2.843277 -2.673791 -0.37493196 -0.7755698 -2.765862 4.8132944 2.504058 -1.7989103 6.5554233 0.20085423 -0.12596977 4.747011 -0.39476722 -1.7900888 4.525011 1.5640111 -3.1902013 2.2419832 -5.220887 -6.2367773 0.039271563 -6.662398 -1.486121 6.000875 -1.3413745 1.2641855 -5.6255126 4.520099 9.738285 1.2708335 -4.015458 -3.085893 0.04002682 -2.3646557 1.027432 0.17585784 -2.5497215 0.7962891 -4.7788377 -4.4111114 0.3495034 1.2251573 -3.5507467 3.1757042 -0.17076366 -2.370341 1.2373317 1.3526816 5.972882 3.621919 0.10241187 -2.8972793 -1.2305343 1.9256685 -5.1100616 2.057797 -5.573502 -0.3310858 -5.451788 -5.455581 3.3325887 -7.147682 0.22930592 0.7903833 1.0783212 -0.19432645 3.3485546 2.3950713 -2.1416798 0.84710735 10.360759 7.383876 -3.704449 3.7430649 4.5739703 2.254464 -1.1481389 -8.153134 -5.2477584 -4.0858693 5.7342734 5.955572 -5.3478284 3.0905838 0.298606 5.9658976 0.95119643 1.0546577 0.16356169 5.955309 -2.9291832 0.98775077 -5.506252 2.2855067 -2.0759149 2.5489783 4.683292	Altenusin is a carboxybiphenyl that is [biphenyl]-2-carboxylic acid which is substituted by a hydroxy group at positions 3, 4' and 5', methoxy group at position 5 and a methyl group at position 2'. It is a a metabolite isolated from Alternaria and several other fungal species. It has a role as an antifungal agent and a fungal metabolite. It is a polyphenol, a carboxybiphenyl, an aromatic ether, a member of hydroxybiphenyls and a member of catechols.
71423370	3.0383103 6.2385483 -3.534285 -6.299144 1.0269581 -9.781669 -6.3481736 3.2816577 -5.5242786 4.796152 3.6704164 -9.76324 -0.70669866 -4.142858 -3.1146774 -3.1188843 3.618006 -0.19434148 -7.5112944 4.907317 -4.9682293 -1.8218073 -6.3708587 -7.5176454 -1.9226278 2.544491 2.18742 6.7221727 -5.4723577 -5.78668 0.28087872 0.1564642 0.4380355 6.9452353 4.6168294 0.33367443 -3.6190486 3.643533 2.1668186 6.344267 -5.558923 -0.32342067 0.32487527 2.1250906 -8.666116 -0.5367174 -1.2660307 -0.32884365 -3.781327 4.0082088 2.9093773 1.4846947 -0.14227301 2.397136 2.56324 0.4964204 1.0098 0.3842253 -2.8682888 -3.6145039 2.1631622 -4.0423746 4.8755236 4.915892 -4.577266 4.081537 2.8107426 3.7480729 -0.16731407 2.5118454 2.4606407 4.5071454 -8.23966 -0.30657524 -2.591864 -3.1949317 -3.4771838 2.4288378 2.6632326 8.80589 -8.501873 -6.287477 -6.174845 9.398611 4.8859954 -5.709714 0.32778186 3.2910333 8.653041 -1.8923337 -0.5436748 1.341904 -4.1221695 5.653691 -3.2431867 1.2849165 -1.8137336 -3.9264646 -2.1621816 2.861788 3.2065923 0.30826572 -6.528783 -2.0021353 2.0815616 -1.8237803 -1.9249381 -2.4146037 -2.356163 7.6892614 -5.299525 0.20588255 -3.5144987 3.2669559 5.89026 -5.96344 2.2616036 3.3079562 3.199777 6.3918147 1.8890998 -0.56336176 -4.53147 -0.0026767543 2.603712 -6.6398215 10.544108 9.402371 1.1311629 3.863466 8.616101 0.15565306 -5.4065495 8.842789 5.7014384 -3.2166247 -0.42923626 1.8247705 10.985854 1.3236514 -1.0372467 -3.231305 4.2041044 5.1108932 8.040457 -7.549627 -5.0862145 10.22167 -7.158877 1.4570919 2.8763237 0.83222854 0.20259658 -0.09716665 -1.3477391 1.0002747 7.420204 5.242171 7.720489 -2.1670687 -10.184714 -1.4837523 -6.1467605 -4.916125 0.61669725 -7.499706 13.110706 4.5274043 -3.924551 -1.4690613 -4.0606313 2.6888082 3.773214 0.72924024 0.25695944 -3.1002703 7.2997894 8.196897 -9.9112 -9.66608 5.2068744 -0.81887835 -5.5512457 0.49659175 6.66584 3.270753 -1.1302572 -1.57863 3.442335 6.0667806 11.140419 6.1149535 3.0932395 -3.0301983 -6.9277124 2.7069018 2.7573538 2.5241542 3.3115366 -0.7191122 -3.3142667 -5.1577554 1.7873074 5.339542 0.43385828 -0.76002765 4.8707676 4.624507 2.5109577 6.518136 0.62182665 0.31864598 0.58414614 -2.4400303 4.144473 3.5702102 -5.01833 -4.6244955 2.119172 1.440407 2.7742229 -0.6385014 -3.8097064 1.349345 -8.705282 0.008087516 -4.442511 -1.54303 -7.444212 5.142926 -2.613653 -0.7635588 -6.932068 -0.9384221 2.582365 6.56586 5.183792 0.18659046 -0.08176482 -0.7043744 2.4192994 -1.390749 -3.1536646 1.1068054 -1.8628429 -4.5414805 1.7625053 0.32760483 -2.865971 3.3369777 9.196822 1.5249395 -0.8921013 3.6694603 -0.96578187 4.6965623 5.577701 -7.416899 1.6313944 -3.1983964 -0.14632133 -5.0318456 -1.9342595 -0.93445086 2.2626605 -1.0832269 1.6638181 4.3205695 6.5329685 -0.84895873 -5.6229525 1.4022925 3.3511856 3.6610067 4.99958 -1.2575777 -2.8771272 -2.0326126 -3.657506 -1.1339191 -4.7971206 -3.4749854 -0.100664556 -2.2172694 4.556881 -3.5213752 1.121051 -0.5132452 2.0778918 -2.9472544 8.302071 -4.4359736 5.4985213 -1.2762569 -0.9201866 -8.393602 2.1716676 -0.5081885 3.8122551 4.8730345	Gly-Arg-Pro is a tripeptide composed of glycine, L-arginine and L-proline joined in sequence by peptide linkages. It derives from a glycine, a L-arginine and a L-proline.
5461064	0.21899197 1.9740633 0.3185953 -1.1969116 -2.99379 -3.5082376 0.6620771 1.4885507 -0.8485892 1.3634195 0.8016337 -1.1814718 0.80363476 -2.2810001 -0.8620593 -1.9445533 0.1168152 -0.3265047 -2.5124023 1.6406088 -1.6307464 -3.1452851 -1.0016947 -2.937195 -1.5343639 0.13986501 1.5864477 1.5920062 -1.2779051 -3.0996356 -2.1815913 -2.0335145 1.1205051 2.4009223 0.9503302 1.9992605 0.042353485 1.6723298 1.4716527 4.3271365 -1.9894645 1.2922446 0.82980996 -0.05290221 -2.291538 1.021021 0.4458075 0.20772596 -2.0143661 0.35828725 3.3879204 0.31287575 0.7434719 2.230697 2.2545474 1.1145552 0.4575185 -0.91212445 0.015186414 -0.25460473 0.5575565 -0.76078737 0.087369196 0.7573252 -2.925691 2.3918087 1.9721854 0.22426265 1.3112154 0.38741595 2.1720297 2.77679 -2.7706494 -0.9452641 -1.6860672 -1.6691668 -2.618324 -0.7996169 0.124895506 1.4534382 -1.9641519 -3.2208188 -0.7237798 0.97368544 1.8785398 -1.7795866 -1.6479962 1.4336027 -0.18942954 0.73644155 -0.28460252 0.1584811 -0.17312539 2.6293292 -1.2135546 0.8246521 2.1060214 -2.1727853 -2.284674 -1.2196605 1.5544115 -1.0531812 -1.8799489 -2.109232 -0.93223107 -1.0455722 -1.656138 -0.8551794 -0.39638764 1.6215457 0.33048108 -0.7791574 -1.6537049 0.04125668 0.76885605 0.39443016 1.3660907 1.2194792 0.71690893 1.1055756 -0.035253193 -1.1988829 -1.1150217 -1.4202764 -0.5961295 -0.8529863 2.9622083 2.8672264 -0.39002186 0.57672304 1.7659028 0.2027035 -3.4970324 1.7526231 2.3837588 1.0591635 0.38313746 -0.43313348 4.7092705 0.5823821 0.30925098 0.0137572065 -0.98122627 2.4707077 3.604128 -3.3141296 -1.2234197 1.7227784 0.78125656 0.8242583 0.28790075 -0.5038704 -1.9642904 -0.6955692 1.254074 0.63690364 3.7036228 0.651622 1.5715532 -0.51942754 -3.9274688 0.9930311 -0.08471717 -1.1770587 -0.41975546 -3.834671 4.196402 2.033295 -2.8869083 0.42150438 -0.11918397 1.1462395 1.5597407 0.4151636 0.7741039 -0.49763477 2.6525295 2.830257 0.06892363 -2.299828 2.194089 -1.1882403 -3.175048 1.0826097 0.118028164 0.06738891 -3.1128109 0.9987674 0.44886667 0.35403168 3.0179958 2.4997954 2.15023 -0.65211153 -1.7452124 0.61732084 2.8645535 1.0213306 0.35569257 -0.9291608 -3.4358952 -0.5809948 0.5919749 2.9803305 -1.0460017 -0.7543422 2.2230577 0.32199368 2.0319684 2.4479928 0.63983446 0.43263662 0.5203548 -0.46070367 3.7039535 -0.41518244 -2.7526596 -1.3554302 2.3676465 1.2470977 0.59680885 1.636586 -2.5726206 1.8874329 -3.2270627 0.41234642 0.018457413 1.6399292 -1.6714432 0.6066008 0.6263898 1.9057063 -2.117015 -0.46191287 0.7718651 0.30028212 1.0960594 -0.9423046 -1.5509812 -0.3761875 1.2351501 0.09055219 -1.4723411 -0.19097902 0.35571772 -3.0517423 0.16169742 0.9845817 -1.964047 -0.8253143 2.6970596 0.6730133 -0.6785777 1.1332703 -0.7954738 0.35729703 1.5050565 -0.7923436 0.77031535 -1.3908478 0.2791687 -2.763514 -0.20636387 -1.0685827 -1.056461 0.37155223 0.7021086 0.25399703 1.1976974 -1.8069724 -0.98665774 1.4798412 2.272331 2.9553514 1.1660771 -0.77791935 -0.3620096 -0.56085753 -1.4181982 -0.13791321 -1.7502745 0.5006657 0.8222732 -1.2370886 0.45773762 -1.1139698 0.52727854 0.5380077 0.20316038 0.081171006 4.2612963 -1.0765876 1.3654132 -1.4877454 0.06362209 -1.6593969 0.4295219 -0.44957715 2.793949 1.16129	Oxomalonate(1-) is a dicarboxylic acid monoanion. It derives from a malonate(1-). It is a conjugate base of an oxomalonic acid. It is a conjugate acid of an oxomalonate(2-).
51041306	4.1294665 5.1581097 -2.7250426 -5.0766068 -4.4383807 -6.6379275 -5.840434 0.5989872 -2.3235633 7.6176243 6.3675733 -9.508875 0.6358441 11.67989 2.25725 0.33307227 6.725539 -2.6505582 -8.172001 5.7687097 -9.675279 -6.3445473 -7.783358 -6.5451813 -6.848892 2.5846846 1.3639679 17.326649 -1.5285671 -4.3927193 1.784977 0.09511089 -1.5149984 6.1784844 9.174075 0.51300514 -1.3213409 3.6855652 -5.234835 1.0883535 -4.1764145 -0.23373574 8.117031 -2.4886115 -1.812988 -5.503696 5.514155 -2.7997613 -1.0012661 6.547679 6.551611 -2.3071907 4.4582505 0.7261351 1.9043984 4.29482 0.13962528 3.5802288 -0.9452833 -0.27257088 0.6372049 -7.387057 -2.4371533 9.588871 -1.6822823 -0.10842836 3.046685 3.263831 2.7879002 -2.0974507 -2.73714 5.7888513 -4.803997 -1.3822118 1.4843822 -6.3329787 -6.355398 9.889432 6.348607 6.3956003 -2.6829875 -0.8863168 -1.5042205 6.2406983 3.1322904 -7.6127896 4.084074 -4.1314917 15.174564 -5.0990667 1.935567 -3.6123457 -2.688351 1.9816294 -2.482424 4.897326 -1.2774546 1.5357962 -5.5601535 0.15769006 1.8568068 -8.749658 -9.692216 -0.4220779 4.516394 3.0177565 -8.331178 -6.4713554 -3.7105389 6.7779813 -6.8543124 -2.015008 0.5000473 0.06739551 5.3349633 -6.498409 0.909847 0.09754878 5.203153 9.135993 3.490403 3.001783 -3.4595056 -1.4479718 7.0973415 -11.257046 9.312591 7.147549 -4.1530166 4.9424973 6.7317333 -0.18833482 -11.412347 0.30822408 7.497453 2.7210236 2.7774293 3.0872264 9.368766 5.1624517 -8.153087 0.59489983 -0.1471431 6.2107143 2.8088634 -9.12209 -4.3985834 2.9688036 -7.44727 2.1024222 -2.2378583 -4.371313 -10.412334 4.5645676 4.349342 -3.1346571 4.50304 4.4952297 4.4942565 -5.3114524 -5.835714 2.0834203 -4.495702 -7.243304 -7.5414376 -2.896526 7.6548953 3.0631948 -2.9905014 -2.6756887 -4.2038565 3.1267407 1.9224126 1.5420027 -2.6097958 -5.444518 1.8307371 7.740179 -5.9279866 -0.99228 3.439715 5.353292 -6.4083652 -0.870187 7.4834 0.32116538 -3.9653692 0.7839767 2.0869713 6.3994694 7.335113 6.1912775 3.6808276 -6.2637987 -1.3864572 -0.45705885 6.852129 1.4090794 2.9695725 3.0285947 3.6191273 -2.3971477 6.676285 6.453772 2.3741994 2.6884391 2.4280708 -0.9612349 3.5985286 4.9446645 -0.6574777 -0.10518372 -4.386275 -5.0352445 2.1777036 3.0144506 -0.24227875 -2.9685752 0.62939566 -0.41879994 4.3537292 -6.0300145 -6.0667768 0.34105355 -5.205743 -3.55452 -1.7016181 0.88494694 -3.3187904 4.847624 1.4434687 2.6080625 3.9125023 -3.3929114 3.5465765 2.5979428 2.4583797 1.1764338 0.7147926 -6.427087 -5.1777706 -2.0854135 -2.284508 0.9947836 -4.128361 -0.48118788 -0.37105244 2.8882437 -3.760915 -3.2356603 3.8140063 4.267838 -0.08538502 3.599083 -1.5918967 4.7736654 6.369795 -4.542082 0.2128941 1.1924922 -4.3191266 0.15537639 -5.4910703 0.66743016 -7.3198175 -0.97142744 1.3024715 -1.7697108 4.500968 0.84170324 -2.9135544 -4.3381953 -3.2121847 8.266631 9.798057 -4.698239 1.5882311 1.7118645 -1.2873433 -6.8575387 -12.060919 -5.0131383 -2.67415 3.7012577 3.5714467 -7.422048 -8.145197 -3.1135976 9.892321 3.6291125 3.180267 1.1965889 11.367476 -2.6796005 -3.0426583 -11.528325 1.4979951 -3.0117118 1.0262772 5.964189	24-methylene-19-norcholesta-1,3,5(10)-trien-3-ol is a 3-hydroxy steroid that is 24-methylene-19-norcholesta-1,3,5(10)-triene substituted by a hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
11062553	-0.9392367 2.0343258 -3.1017017 0.26118106 2.4797301 -3.3221383 -3.4794059 0.7728957 -3.8894727 4.9050903 2.1718783 -6.200621 0.5945381 -1.064599 -0.36775935 -1.9816301 1.2039859 -1.8518816 -6.8571415 1.7350645 -2.1835272 0.86515737 -1.6899958 -3.2071028 -0.38317144 2.0120873 -1.4650677 2.0921676 -3.3961253 -2.6831741 -1.7273521 0.86608124 0.2872301 3.552358 1.5451881 -1.2793269 -4.8813577 2.46609 2.281595 2.1576777 -2.0479608 -0.8103607 -3.278488 1.4836696 -4.8270926 -1.5837803 -0.88750184 -0.7438479 -2.9487605 1.6246277 0.24970081 0.6088738 1.2613577 1.5281166 1.9232378 0.33775234 -1.2619927 -0.45037562 -2.2276335 -2.7223501 1.2535744 -1.8470291 2.1728606 1.1400385 -1.1204091 1.9501365 1.0949215 1.9042344 -1.4667429 1.397823 2.6788626 1.7264482 -4.940304 0.22858925 -1.5178286 -2.0710168 -1.2268908 -0.6899693 1.5855353 3.9003386 -1.4747705 -2.091356 -4.409185 4.398509 0.5547914 -0.912894 0.5031644 2.4078212 2.467819 0.39085698 -1.3671732 1.4911941 -2.1436005 1.2878281 -2.3354435 -1.7080489 0.5613317 -3.0923557 0.7813864 2.3558104 2.4749246 1.8096471 -2.0415764 0.5801402 1.3817483 -0.8170496 3.0148375 0.28780323 0.5307808 2.3493485 -3.0551486 2.4809968 -2.278417 0.39605093 0.97153366 -1.2606838 1.8066679 -1.2725757 0.5847365 2.069938 1.791318 -1.1461381 -2.5109034 -1.2744524 -0.25016588 -1.7719692 3.6908963 2.7666268 1.1042864 1.9234169 3.8057055 -2.3046808 1.0975611 2.7574425 0.10657032 -2.7039046 -0.090742745 0.2220901 3.6483395 0.13794607 -1.7167895 -1.2696843 3.2664464 2.3133912 4.81858 -1.0387793 -2.0121083 4.2747483 -5.0145555 -0.06715335 1.5288206 -0.24700968 0.34183484 -0.31403705 -0.753982 0.7879575 2.2031665 2.6853426 3.6165066 -0.37154 -2.4657474 0.16175257 -0.9623283 -1.0184615 3.5585828 -1.1612296 3.7884192 1.7250519 -0.15545842 -1.104832 -1.5887995 1.4417369 1.4260694 -0.16930953 1.8414626 -1.7686859 4.372506 1.16979 -2.4673333 -4.3207326 0.9808159 0.3669949 -1.5649724 -3.3379755 3.4563432 1.6656156 -1.8992852 -2.3969398 4.158878 1.9022442 6.606964 3.657186 0.63904154 -0.3424305 -4.535076 2.5066636 0.86749744 1.4139004 2.4550188 -1.345495 -3.6110244 -3.6993809 1.0502008 1.9374573 -0.22226024 -1.647065 -0.22338551 1.1872997 2.0655906 1.7800732 -2.2585602 3.1205308 1.3883219 -1.5014822 1.8803853 1.8664608 -1.309158 0.37550694 2.077132 -0.66268635 -0.61681336 -1.7601454 -0.6934433 1.6943809 -5.222979 0.16760632 -1.2536209 -3.7848303 -3.3877583 1.8067323 -2.1197498 1.2987992 -2.5910149 -0.81089604 0.20244217 3.5289721 2.571278 -1.1926556 0.96858317 -1.0331634 1.5360435 -0.2155877 0.4533014 -0.23546574 -1.4785283 -1.1239454 2.3968847 -0.9515017 1.1400421 3.0863752 1.8410189 0.040645495 -1.618916 4.099809 0.22921851 3.7627153 1.9980156 -5.373695 -0.30965966 -1.0136154 1.2077991 -2.5684686 -1.0863245 -1.8081797 2.1931262 -0.38786316 1.6620448 3.425855 2.099124 0.56673735 -3.905466 0.79287905 2.6719325 1.2406508 0.14916342 0.7066635 0.30637687 0.9090494 1.7445122 -0.52185285 -1.1682452 -4.0412707 -1.6566638 -2.0933027 3.7257214 -1.3531728 1.6930293 -0.18476675 0.5701405 -0.91820437 3.178357 -2.1604335 0.5879356 -0.18276805 1.2878265 -1.6898348 1.2048857 2.347381 1.8295527 1.8759367	Hypotaurocyamine is a member of guanidines and an organosulfinic acid. It derives from a hypotaurine. It is a tautomer of a hypotaurocyamine zwitterion.
3082333	-0.17151566 14.514045 -0.45122516 -2.3294017 5.458637 -19.221842 -8.182155 9.170594 4.853959 5.877682 7.8716073 -12.631838 -1.7064707 13.238861 6.4196177 -2.9720297 3.772468 -0.28044057 -24.7865 10.973475 -11.263268 -8.4639435 -12.78907 -6.474191 -8.462895 0.08165738 -3.184781 9.928739 -1.758651 -9.541318 0.9728115 1.2158413 4.9910355 4.0214515 11.903506 1.4610751 2.1598365 9.915001 3.0667803 -2.5471115 -7.1682296 3.6000264 -2.2629013 -4.287803 -9.277097 -2.8289735 5.638285 0.64913905 -0.060220435 7.7525787 11.061096 -2.0367494 6.2847176 6.038339 6.8541937 -4.919184 -2.9145339 -5.383713 -8.568942 -6.252642 -2.0067751 -4.38298 5.0982533 6.7460504 -7.382295 3.4855814 -0.61053616 1.9437492 1.0830348 4.0043054 -1.200166 4.442144 -10.141086 2.2541375 -2.3387563 2.1446316 -11.552496 10.542129 4.141389 10.555142 -1.8293378 -4.3032017 2.2066786 5.820855 -2.6410074 -0.3235438 10.8569355 0.97573173 9.355263 -7.3083167 -3.6805186 -5.001423 1.120763 -0.48573077 -3.1074297 -0.57760835 5.279753 -0.928644 -5.0450783 -2.2499704 1.7419057 0.81077087 -11.813967 -2.204751 6.016837 -2.4899468 6.860967 -4.617606 2.5137837 8.328991 -5.5614824 -4.5232406 -5.712308 -3.3575916 14.234982 -5.8889694 4.2467036 2.735181 11.818407 9.933704 9.398453 -1.8100681 -19.665358 0.2627234 11.882352 -12.6563015 18.974543 9.1770935 -1.3032153 8.7467575 9.522978 2.4632125 -13.796844 12.637311 21.41772 3.8046978 2.3378677 -6.897346 12.356974 13.727434 -0.72537404 -1.8854203 3.8036673 9.907885 20.321138 -10.865639 -4.258387 14.070174 -17.000938 3.7896907 15.144771 -1.0654691 -22.31546 1.1384832 -4.145194 3.5826848 15.12332 9.1962 12.130113 -10.223446 -5.9328265 0.15533309 -13.212551 -7.3600025 5.15524 -11.676006 25.28945 6.8095436 -5.3761816 -3.5025105 0.99566007 0.83011323 12.450941 -6.2204175 3.8913171 -4.3480864 9.489503 1.0349793 0.1567137 -1.3901281 4.597654 -1.4818467 -4.0219746 -5.5776224 13.108705 -2.1014552 -5.2497687 -1.3379426 -0.34091976 -4.0553083 16.740887 1.7489822 0.39726907 -3.6872907 -6.6381793 3.2003505 0.53780997 -4.7337317 -3.1099985 -3.2317092 0.15097657 -11.986602 8.551246 7.9708667 4.0479994 3.7275064 3.0043302 -5.304146 10.957789 9.875349 2.1690643 7.559476 -0.35935828 5.992841 2.3985069 9.357331 -0.84221095 7.8243155 2.9389706 -4.936698 -1.3909597 -15.732418 -6.7884274 1.4088969 -12.120636 -6.3766475 -1.2929885 -5.238661 4.0848937 -4.1750445 -0.08576115 10.699206 0.3851078 -1.7358246 -2.8392303 1.6492076 8.111019 -1.2979714 -1.1795741 -3.4239151 2.3791296 -7.8045325 -5.5032864 -1.4958295 5.4980683 -3.3664875 0.53337467 -5.0111685 -3.3113174 -0.86910975 5.8473988 8.193607 3.568657 -0.17427143 -3.5198495 7.7745943 0.8974181 -17.784885 -2.1407435 -3.928819 -5.3383226 -5.1168375 -3.4352999 3.9162407 -1.7790233 -3.3781362 2.0207582 3.4184988 1.2652719 1.2047356 1.6367013 3.3407302 5.775505 3.2126825 19.28072 -0.82211435 5.0852046 -3.7915657 -1.0878524 0.2555989 -0.98166275 -10.48282 -5.784497 4.927079 6.130358 -11.919363 2.7977643 -5.291705 5.9404054 -6.008946 7.16539 -0.95088357 11.345662 -6.073072 2.0517685 -8.3387 -1.7986068 2.7957664 1.4265381 5.049884	3'-L-tryptophyl-AMP is an L-tryptophan derivative that is the ester obtained by formal condensation of the carboxy group of L-tryptophan with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-tryptophan derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
62453	-0.37243193 2.5744798 -1.1981356 -1.5759659 0.33168238 -2.7565823 -3.3528137 1.6981239 -3.209718 2.2772117 3.3692617 -2.668114 2.542272 4.7339406 2.167171 -0.2984547 2.5672274 -0.14431408 -3.8921218 2.1238413 -2.3393903 -1.1653572 -0.028777137 -3.6135418 -0.20305973 -1.1814288 0.060929194 3.6893246 -1.6766183 -0.9855364 -0.7318411 -0.6877835 0.7308364 1.0394008 0.826567 1.4490812 1.2799649 1.472513 -0.49106652 0.03606437 -0.75962985 -0.17373604 1.7275988 -1.6992108 -0.14010769 -1.7921019 2.953371 -1.6565319 -0.5985539 1.551434 3.1007326 0.44092715 1.3520228 1.5845553 -1.3809276 0.7706732 -2.4683466 -0.9551145 -1.1155207 0.5057722 -1.0438856 0.20702255 -1.2102089 1.6053451 0.4269038 0.7529183 -0.6274013 -0.6825211 0.3136138 -0.21795796 1.6500921 0.9324309 -0.36828077 0.85847723 -0.8761669 -1.2750787 -3.4259753 3.8686335 3.7861664 3.2817576 1.2434596 -1.5951259 0.79944074 0.15095195 -0.45105428 -0.6693835 -0.2707683 -1.4675465 3.4070897 -1.5186858 -1.0801911 -2.1278155 0.3863907 0.7252307 0.1421139 -0.33318943 0.13844281 -0.5520939 -3.5952563 0.40505075 0.15392208 -2.4552429 -2.970409 -1.180618 1.048586 1.3165408 -0.09696373 -2.680634 1.5997801 -0.2353505 -1.3532506 -2.140735 -2.3534954 -1.3536859 1.5633235 -1.8121629 1.2048218 -0.6792307 0.7564609 2.5718205 0.6714467 -0.23729937 -1.8186301 -1.5354648 3.6111286 -2.8079216 0.09819576 1.7000291 -0.37397784 0.015766323 1.0222404 -1.2109356 -3.709662 -1.0491147 2.6007056 1.4607515 -0.8112515 -2.4325092 1.6785941 1.8949647 -0.825691 0.026683852 0.26711562 2.0642009 4.37803 -3.025099 -0.52898926 0.77496064 -3.4650695 1.066826 2.9018955 -2.2168484 -6.0377707 1.9651635 -0.2314428 0.061645344 0.14900306 1.2975024 1.1311177 -3.48951 0.06619583 0.5161012 -0.47308487 -1.4286745 2.7336912 0.40675044 3.2450516 1.9532497 -0.25860912 -1.7748445 -0.8242091 0.17860773 1.8824525 -1.0726336 1.5788625 -1.4744896 2.5650547 -1.276738 -1.6434331 1.5754501 3.3244448 -0.4374171 -2.6368704 -1.2560431 2.8210707 -1.1756399 -4.723551 -0.357079 -0.48304176 0.3239588 4.5617733 -0.34941712 -0.033993468 -0.61272985 -2.3443413 0.62768507 3.4215994 -0.63560975 0.56234646 -0.23223889 0.33302924 -4.28078 1.8305814 0.7757195 -0.48484367 -1.004758 0.039741233 -1.9687369 3.404591 0.96083 -0.21266723 3.592001 1.1195838 -0.6430731 2.297981 0.03959824 -0.363884 -0.19540757 0.41933313 -1.8300471 0.9509423 -2.356994 -3.3070087 -0.32082847 -4.111165 0.9933964 1.9613645 -0.6471777 -0.20218183 -1.424082 0.9726454 3.4822664 2.4451127 -1.9817419 -1.0145557 -0.5025031 -0.9246423 -0.042895958 0.26927945 -1.610885 0.36464936 -1.3004016 0.2452502 -1.0049351 -0.2763909 -0.44389498 0.39172292 -0.405003 -1.4786259 1.9085313 0.4687547 3.2860372 0.49425647 0.04404615 -0.7947954 -0.43627614 2.301949 -2.1690426 -0.9548787 -2.7758782 -0.43217808 -1.172302 -3.624697 -0.21577495 -4.352934 0.0010974035 0.4509624 0.2641204 0.4927397 2.2157836 -0.38009208 -0.67636526 0.016454346 3.5793335 2.1968348 -2.0300612 2.3397837 4.4675207 1.4100286 -1.0618913 -4.640894 -3.3456523 -2.8305595 3.2719712 1.0414038 -2.0792394 1.2193938 -1.1667678 2.5403328 0.72690105 0.24823266 0.909411 3.2955718 0.37363505 0.6190127 -1.1071408 1.445277 -0.36432612 0.32204372 1.8661733	4-hydroxystyrene is a member of the class of phenols that is styrene carrying a hydroxy substituent at position 4. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It derives from a hydride of a styrene.
1949	-1.6328137 4.7405047 -3.0902357 -5.0699954 1.8938565 -5.4277425 -6.8257456 7.106406 -6.978437 5.248733 5.180423 -7.6796794 1.3767838 6.543144 2.8959138 -2.2232568 4.6865463 1.3477615 -12.311131 4.2833886 -8.096162 -1.7585605 -0.7766475 -13.207994 -0.8851101 1.7972498 -0.79526603 10.279261 -2.7055113 -5.4544163 -0.35441008 -1.7069106 1.4297013 6.668089 2.7359035 4.7224717 1.5318147 10.103324 -2.1060076 0.598105 -3.7000222 -2.5047617 0.47015572 -5.9495106 -3.9670053 -3.3871248 5.3995075 -4.108657 -1.1239284 5.5521507 8.798277 0.1074519 6.3659825 5.860637 -0.5607289 -3.1185853 -2.716808 -5.654215 -3.0598464 -1.3023647 -3.0662723 -0.6917019 -1.4986395 6.085355 1.4985607 2.3282444 0.0001654122 -4.7608514 1.9735175 2.8224518 1.064167 1.397576 -2.8602464 4.8530893 -4.418645 -0.95332855 -3.949642 6.627308 10.868513 6.5736957 0.12103993 -3.824743 0.5562593 1.0876789 0.5335234 -2.5688462 1.5921398 1.1003428 11.541632 -2.7382061 -2.6340992 -2.3338585 1.2938386 -0.0839452 0.77331734 -0.38124204 1.380016 -4.109922 -1.9814953 3.833933 0.6653093 -2.1393397 -6.076112 -2.9755116 -1.8462864 5.2296143 1.591678 -4.075524 2.0599215 6.467741 -5.115691 -1.6048179 -8.809027 -2.8585677 4.117484 -3.7629855 1.6690052 3.7941833 2.1152275 8.712106 6.2523255 -1.6915807 -6.989876 -1.723505 7.8474445 -11.644028 7.955423 7.8643737 -0.21529539 3.8945158 10.744331 -6.50623 -11.655133 4.6456738 8.349262 3.7897444 -0.8946476 -4.8492594 5.78745 3.5606413 -6.588347 0.4342936 0.42439276 4.5778103 10.9571905 -11.467948 -2.481915 6.35246 -10.128557 3.6360855 7.0891933 -5.4324017 -12.157666 3.9550467 -1.933355 -1.0634466 5.4222426 3.7220812 6.035635 -6.2805862 -3.4041986 -0.6972346 -5.5914955 -3.6821387 6.9011364 -2.7452383 9.402968 7.518004 -3.978287 1.2108784 1.605956 0.38065034 6.716359 -2.628724 5.3715115 -5.7636814 8.740595 0.056705836 -9.8756895 -2.300408 9.0477705 0.80766165 -5.2157874 -1.9014944 8.165074 0.4123221 -10.001741 3.4113085 0.11956155 3.432273 9.867269 1.1096975 -2.406918 -1.1095517 -5.416809 -2.0561192 3.6240962 1.6583267 1.2993648 1.9614747 -1.6593544 -8.635068 3.558202 2.028408 0.38002616 -3.2300923 -1.3813496 -2.2881563 3.894762 2.6917114 -6.3703403 8.785247 6.1571007 -2.2782757 8.7655945 1.123269 -4.9987645 2.2503297 1.5317576 -3.0923893 3.069843 -4.0406914 -9.611473 -0.051839214 -14.461941 1.7667446 4.179621 -2.310978 0.7508886 -1.3055558 3.1470137 9.253211 0.61075675 -4.9949093 -1.3927673 2.7069805 1.5443828 0.94638133 -0.22565943 0.11589382 2.6151478 -4.8727736 0.18331662 -0.009744999 -1.2010437 -1.168488 6.0154138 1.1061274 -6.536159 6.4566145 4.5679374 5.433285 7.3856096 0.50730264 -5.5414534 -1.5044228 6.0056696 -10.067546 0.65627795 -8.224254 -0.11083537 -2.4643517 -4.3898582 -1.4843756 -6.301324 -0.08470407 0.09386491 -1.160727 3.8356533 3.2450535 -0.24607624 -3.9866383 3.2607203 9.783471 11.746066 -3.1934729 0.25049943 4.391063 2.342029 -4.154855 -12.4154 -8.564595 -9.203872 3.5659013 4.1528797 -2.096032 4.721953 -4.1283026 5.990268 1.6343931 3.557545 2.7701948 9.921966 -2.285776 4.8390083 -7.080188 5.2508006 3.4742498 4.109407 6.5474467	Ro 48-8071 is an aromatic ketone that is 2-fluoro-4'-bromobenzophenone in which the hydrogen at position 4 (meta to the fluoro group) is replaced by a 6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy group. An inhibitor of lanosterol synthase. It has a role as an EC 5.4.99.7 (lanosterol synthase) inhibitor and an antineoplastic agent. It is an aromatic ketone, an aromatic ether, a member of monofluorobenzenes, a member of bromobenzenes, a tertiary amino compound and an olefinic compound. It derives from a benzophenone. It is a conjugate base of a Ro 48-8071(1+).
155692	-4.798185 8.888396 2.110025 -2.2307374 0.8671762 -23.695168 -5.2923265 1.9430726 8.730883 4.478669 6.6945395 -13.617154 -7.736214 19.241053 11.180104 -3.2751582 9.424782 -5.7201543 -31.002733 14.23656 -7.788266 -15.210187 -6.7627087 -9.849225 -5.3751683 1.6941521 -0.51272076 12.342355 -1.3932337 -6.0725517 1.9126549 -2.4237406 7.9231224 10.723445 14.390749 3.4038806 -2.8007424 8.945382 3.4586082 -2.3874805 -10.206473 4.020749 -3.3678198 -6.180581 0.5065248 -3.0179775 8.014736 0.5055131 1.4636357 23.084877 11.735489 -3.0388665 10.423429 4.2531843 9.803892 2.2288685 -9.62695 1.3486131 -7.0623355 -2.8255165 -0.9790288 -8.565967 -2.4437985 5.5299816 -3.9107294 -1.871058 3.72692 6.239689 -2.5277123 -2.0838943 3.7287443 2.320394 -6.271374 5.156237 -1.918987 -8.706349 -19.488375 20.596905 6.5593443 8.5443535 -4.748973 -10.800142 -3.170533 1.4145294 4.3049903 -1.9352466 6.921758 -1.2029483 15.395915 -7.284235 -1.5729579 -8.330399 -1.0063119 0.55357724 2.0028043 -3.2787194 7.497415 4.0705347 -4.4580874 -2.8552914 5.549014 -8.0126705 -17.838032 -2.3771641 13.311352 5.8936005 0.3260662 -2.6272836 4.5178 1.2062861 -10.364926 3.4513094 1.7575159 -3.2186048 19.661692 -11.69291 -2.326083 1.5803685 11.125211 12.970105 12.0267 2.8298087 -14.398431 -5.6337166 12.088049 -21.436602 16.169365 11.805724 -15.070935 7.7475533 2.6249697 5.114084 -15.627033 12.265586 26.885704 9.333101 3.073521 -6.2613516 13.42701 18.049643 -9.543541 -2.5830889 2.0871813 8.437478 27.826458 -10.193221 -7.1872277 12.53734 -16.692793 2.4531584 17.154533 -0.74345005 -22.05622 5.4223423 -5.2033467 7.5954514 19.631405 7.940943 14.09123 -12.060075 -16.27245 1.6718434 -7.5508647 -4.0194125 15.048108 -5.5572577 33.281345 10.490165 -9.733774 -5.1312437 5.9249153 10.888511 12.757441 -5.245937 0.026972182 -0.095286906 13.506546 9.316469 -6.2546954 3.068931 -3.7016475 -0.2928009 -16.13181 -3.6468396 4.56347 -5.6130886 -2.4425147 -3.7385514 2.4305696 0.40319446 9.832823 2.242195 1.3011146 5.714285 -7.1618433 5.350179 4.2083125 -1.5424193 -0.5258943 -0.2313751 3.8016968 -9.336689 5.84939 13.145677 4.3194957 -1.343158 -3.882384 -1.7380764 5.1728544 9.20551 -0.56054294 4.976983 -5.805707 -2.9956586 -0.61375546 8.386229 -2.0808291 6.756229 2.3710914 -9.7721615 0.23746409 -12.010335 -5.6116867 4.4582477 -8.522215 -9.547552 0.6321377 -2.5963879 5.8125567 -2.5745142 5.1863313 11.654443 5.2639484 0.20050895 -6.699035 0.012165215 6.706505 1.2220997 -10.434549 -7.1852765 -2.9944832 -9.423152 -6.9885983 -1.3943282 8.789958 0.25193295 4.8263783 -6.0537276 -5.118752 -0.052463345 3.2636874 8.817579 -0.41401607 5.0650687 2.3690805 6.212089 3.0003765 -17.426641 -4.8379774 -4.340834 -6.838382 -9.531663 -2.5599592 5.361736 -6.6263614 -3.5836978 3.7569914 4.278434 7.4141865 5.393883 4.8533535 -2.6388545 0.007447621 10.537846 22.467346 9.594491 4.6730347 0.52355736 7.821658 3.4756377 -8.25191 -10.024202 -4.935913 6.954322 13.199578 -11.077922 -1.3343105 -4.295226 16.922512 4.6304092 2.4431627 -3.06237 21.137476 -3.3668196 6.5673003 -14.566269 0.78614825 -5.6701818 8.205675 7.7906218	Spinosin is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5 and 4', a methoxy group at position 7 and a 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 6 via a C-glycosidic linkage. It has a role as a plant metabolite and an anxiolytic drug. It is a flavone C-glycoside, a dihydroxyflavone and a monomethoxyflavone. It derives from a flavone.
72065	3.2094426 3.0921583 -0.5218858 -1.8024486 -3.6430097 -0.44051826 -1.8066523 0.17246708 -2.7466288 2.7216947 4.332019 -4.013655 0.08324027 2.0507507 -0.7547556 0.44651186 3.3889232 -0.35250685 -2.4750297 2.1589148 -2.5875175 -1.4926486 -3.4319656 -1.0563174 -3.1451783 0.79559284 0.45011583 4.7426934 -0.76586235 -2.774163 1.076714 -0.74728763 -1.0177141 3.5436325 4.836694 -0.32559705 -0.6689801 2.3278878 0.07446191 1.5375731 -4.075486 0.8967079 4.5329666 -1.3093525 -1.428977 0.68593615 0.70303 -0.52757484 -2.9981277 2.169044 2.9687245 -0.52585423 -1.2699684 0.5097664 0.3548286 3.7164283 0.039703697 3.3170123 -1.3452907 -0.6206169 2.2633595 -4.1097 -0.52217203 6.7264585 -0.8873301 0.96808016 0.9782008 1.238524 1.2037855 -0.7457887 -1.2128229 1.2629046 -1.5149261 -1.3418132 1.3457848 -1.1236849 0.38678282 5.681486 1.049603 2.6690524 -3.4143085 -1.5423665 -0.6565985 5.251401 2.4250479 -4.1324596 -0.10319955 -1.681622 7.3709207 -1.8321259 1.6234195 -1.1643184 -2.426376 2.2001119 -1.2052075 4.804574 -1.5699831 -0.5290747 -2.8755548 0.3742777 1.157838 -3.9003317 -3.689614 -0.57540095 1.2775394 1.1088316 -3.2057521 -1.5202048 -3.023052 3.0531023 -1.5366497 -0.004149601 0.62562704 -0.218822 3.1895347 -1.4327456 0.38402644 0.69453824 1.8844717 3.9152431 -0.74206936 2.2880468 -3.1582212 -0.8714147 2.4451838 -3.192359 3.9320805 2.460591 0.013570666 2.1952317 1.8350335 1.4508634 -6.9814005 3.2010243 4.7628064 1.0085028 2.009113 0.5346244 5.269257 1.4822872 -1.1220645 0.18754177 0.07244304 2.7285113 1.3697088 -3.6970754 -3.970424 3.7669308 0.67928785 1.8737129 -2.695605 0.12371811 -3.522358 1.4816493 0.7960381 -0.13485663 2.7744484 1.9799905 2.5755248 -1.7862122 -2.3716938 -0.15079921 -3.8727942 -2.3958385 -3.1560988 -2.9105716 6.2323146 2.8416986 -2.1252947 -0.87446207 -1.7185556 2.106123 1.0816399 -0.072260156 -1.9187025 0.3076033 1.0560511 3.3192325 -3.301898 -1.6297386 -0.22939223 -0.40622088 -5.0620656 2.1792839 3.4133418 0.33993286 -0.71102977 0.4871171 -0.6378204 1.2396365 3.263579 3.9373586 3.2585754 -2.7317865 -0.06059912 0.64855987 3.5585103 -0.50783336 0.6595878 1.2604847 1.3758508 1.0350976 1.8293283 4.1295233 1.8085746 1.3232731 2.2208438 0.1254392 0.6021509 4.4152093 1.1279664 -1.7991154 -0.99145555 -1.612649 3.9895132 -0.27539206 -0.95632696 -3.3778737 1.1048577 2.4294543 1.8711177 -0.98569334 -2.1414707 -0.63270134 -2.7023785 -1.9585582 -2.3541434 0.64719003 -1.2230362 2.8514996 -1.7176394 -0.5247048 0.6815215 -0.06339522 1.0722032 2.3447883 0.34168413 0.23606856 -1.3193657 -3.4636579 -2.2856612 -1.2974958 -2.432715 1.0846577 -2.8780935 -1.5477542 0.47187054 0.94062054 -3.4258268 -1.2496611 2.9878094 1.0660874 1.1663771 1.6797925 -0.54124653 1.835896 1.4625816 -1.8553218 0.6171066 -1.4964814 -3.2722995 0.72327054 -2.2790856 -0.12477277 -1.761873 -1.4136317 1.37203 -2.203053 4.043944 0.39632723 0.66311026 -0.78535634 -1.2335758 3.5394175 3.5637703 -1.6968391 -2.469833 -1.0765308 -1.6184863 -3.4057565 -4.611988 -2.4265127 -1.5438119 1.4209802 1.8557824 -2.9575865 -2.272938 -1.5400248 2.9971094 2.253681 3.0017083 -1.1928184 3.5810783 -0.22494951 -1.4815991 -4.596907 -0.02007103 -1.5384281 0.21180563 3.317668	Cyclobutyrol is a hydroxy monocarboxylic acid in which the hydroxy group is geminal to a 1-carboxypropyl group on a cyclohexane ring. It has a role as a bile therapy drug.
14274807	-4.775587 0.15078513 -2.111727 -2.193257 0.752491 -5.7777987 -3.9076805 4.313647 -3.2258399 1.2318809 1.1447507 -4.8694963 0.43349725 7.6668406 4.651209 0.21858689 2.3867311 -0.18745431 -10.422483 2.8520486 -6.0250998 0.7269952 1.0439574 -6.6575384 0.55883825 -0.7569394 -4.1387386 7.3438125 0.52350074 -0.5595419 -0.26082197 -1.0608484 4.708858 1.2623541 -0.37990767 2.0718546 0.68218946 1.5491909 0.35473686 -2.2237718 -1.586716 -1.0168538 -2.5122845 -5.930621 -0.23800081 -3.8829832 6.8139 -2.8306015 0.2558103 3.4853542 5.7120953 -1.2979891 3.969579 5.6941795 -1.7585503 -1.4089582 -4.287397 -4.270652 -4.214875 -0.7314727 -3.0132887 2.3614736 -1.1434977 -1.6796582 0.5730556 1.7129943 -0.2555428 -3.661428 -1.4945776 5.2660894 1.3321036 1.6239372 -0.75920516 2.4888525 -2.8146484 -1.4100523 -1.6180255 3.5426655 9.444777 3.0951204 2.1617527 -3.1050382 -0.4644044 -1.4293942 -1.1002989 -3.501144 1.446937 -1.7999233 6.843867 -0.94036204 0.41486785 -6.9536896 -0.43654764 -2.0625687 1.2740134 2.6438506 -0.58891565 -1.8413571 -2.3370485 0.92431265 -0.524805 -2.2564535 -5.387883 -3.7413707 2.2619731 1.9791775 1.2867298 -2.9766862 2.4713604 1.682707 -3.3828814 -3.305427 -3.6378756 -1.0522655 6.089803 -2.3781872 2.789107 0.44194004 4.2465887 3.794401 2.0306535 -2.112327 -6.200905 -1.5130471 6.4065948 -6.5842543 3.4589105 4.279689 -1.8068495 2.7121105 3.5726583 -2.9197946 -8.35762 0.8924655 6.3265676 5.5201793 -0.43905577 -6.486564 1.7513906 4.193605 -4.1261444 -0.5751475 -0.08592747 4.256292 8.534488 -3.9844375 -0.7597662 2.7983024 -6.318732 1.3322804 6.084983 -5.4523425 -12.998129 0.5547856 -0.3768918 0.6003149 4.4323125 -1.6252732 -2.0240839 -3.1211243 1.1849638 -2.131662 -4.247199 -1.294633 4.0391045 -2.2939172 5.4329143 2.7466555 -0.69362664 -3.1015356 0.9762845 -0.39533746 7.624796 -5.29394 6.7700553 -4.5541277 2.1505852 -1.481972 -5.6036615 1.5347273 5.710366 0.3127678 -1.8472408 -2.8596842 4.8202724 -0.9250165 -5.9128637 2.279832 -1.1866734 0.52269447 5.5703864 -3.9417777 -0.119186014 -0.75729096 -7.572826 -0.96486574 2.1050863 -2.3536272 -0.90112627 -0.8295536 2.175788 -8.334083 5.9451737 1.2230213 1.7070599 -0.83046645 -3.1966856 -2.2673218 3.201871 2.8936017 -6.346279 8.104765 0.7869497 2.9667068 6.592956 0.026770227 -1.6853098 2.9133432 0.2758491 -2.012386 5.3362975 -9.1096 -4.659398 -0.34321117 -5.4267116 -0.54667515 6.345359 -4.5164814 3.3866825 -4.847834 3.4515078 6.6957283 2.906462 0.5765547 -2.0025215 -1.3948183 -2.1145458 1.2672906 1.0997231 1.2504071 2.4036658 -7.1203637 -1.5674486 1.8440607 0.7000842 -1.1851665 3.4306529 0.19145435 -4.3130994 4.023717 0.57610303 5.6417456 7.690476 0.28465408 -4.79669 0.74468523 2.0599425 -8.560765 3.4469652 -4.242646 -2.1493797 -0.45279875 -2.780932 0.69795996 -8.096878 -0.86918837 -3.4354172 2.0329428 0.99186456 3.7421517 4.1314893 -4.670107 1.5621454 11.369909 11.680528 -4.9086967 3.3208969 5.013795 -1.5765564 -2.41718 -7.8204474 -9.525848 -9.883584 2.6168084 2.771533 -4.3761315 3.7430987 -3.7990355 3.7864141 -1.2618842 0.64486784 1.973527 7.586238 -5.7864566 3.449843 -3.124626 1.8878161 1.8517026 3.095727 2.030307	2-bromophenyl 2,4-dibromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 2', and 4 positions have been replaced by bromines.
71627226	10.603497 29.385475 6.5468383 -14.56244 6.0341916 -31.35559 -10.140558 17.68493 -8.573228 22.702875 31.945454 -23.344631 5.1397796 8.656749 7.632875 -12.484969 12.881877 9.741768 -47.8974 16.355743 -20.32625 -19.534578 -17.163635 -30.938644 -22.506699 17.068073 6.6352153 33.348557 -14.157602 -21.14684 0.544655 -8.632363 -1.345904 20.954113 36.62993 18.535133 1.5694224 35.2339 -0.6660402 12.598993 -10.041858 -14.690516 -8.064601 -9.609408 -31.827524 3.2032175 5.7233906 3.1995192 -6.6366186 17.200987 32.484516 8.42827 22.735186 19.871458 22.844938 -14.980422 0.2605876 0.18022555 -6.3824205 -18.599283 3.8547435 -26.973106 9.280391 34.67309 1.3105836 0.22050503 6.9829197 1.8609228 12.142992 -9.854679 6.0013185 3.134 -25.518007 13.750625 -1.6931243 7.6936603 -21.41352 21.287235 11.440384 9.5832815 -15.010421 -8.724787 3.124326 24.96493 6.0153117 -3.212032 10.816936 6.1072674 32.155876 -23.495953 -0.48388547 4.867738 20.657513 -0.40798274 -9.0297985 -3.28048 13.536475 -1.9787388 9.652283 11.730292 17.14112 12.103705 -19.794943 -2.981843 -14.373529 6.6977525 1.6954241 1.7853831 15.462411 33.97807 -24.301027 0.6410992 -28.340933 -9.136153 12.875578 0.09469697 -13.259283 13.146579 22.56673 27.75874 38.367973 0.48756257 -22.613194 0.26360628 24.714638 -49.49961 41.588978 34.437443 -9.876589 35.897484 28.614296 -12.567374 -23.685724 23.763697 38.744434 -6.2940936 14.758115 1.1698964 43.844364 21.19699 -6.98693 -4.6776605 9.149989 23.378258 40.557037 -45.29424 -13.613469 41.81044 -35.5753 2.5613108 16.623367 -2.4078553 -36.385136 7.4254518 -13.90343 10.074402 20.699608 33.937504 45.6602 -16.199644 -29.236973 9.27151 -25.480804 -17.814602 23.325079 -7.7461987 32.7391 28.125984 -20.273502 7.1847625 7.5239944 22.199425 11.446211 -1.5395935 1.0974154 -3.2061353 42.763218 13.196626 -15.476542 -13.84562 2.5124395 1.6539563 -13.181814 -2.2431507 27.307276 6.1827035 -7.8581896 -6.7544184 9.861701 10.138766 18.30332 27.666729 3.6432433 -7.189271 -1.9406042 15.65567 10.43747 4.471619 7.0838876 2.076649 -11.21679 -8.443792 16.233677 15.173934 8.786107 -7.4724674 3.5911527 -10.161407 14.581813 8.925064 -2.183287 7.6023927 12.896233 -12.107065 6.273695 6.9313393 -6.3734326 -1.8256761 22.291372 -8.566132 -9.895141 6.885863 -17.697191 13.462079 -42.358276 -1.7347765 -18.193094 -1.1684654 -7.0939307 7.788396 6.427027 14.74919 -10.711916 -13.595083 2.4312944 2.7674055 33.970146 -7.059229 -15.6431675 -11.821904 2.3332264 -3.2790873 1.550545 -8.672923 11.575688 5.701672 -0.5300335 -9.411947 -10.093961 17.766783 27.267025 9.831725 2.768924 3.4513571 3.364649 -0.028780282 18.13833 -26.018024 -19.799992 -12.265484 2.7752934 -17.632635 -9.473911 -9.341329 11.021564 -2.191739 17.456518 -5.613991 21.592775 -10.757287 -9.687944 2.0715544 12.738716 1.7886605 17.375402 26.271978 -6.8372674 -12.223078 12.812353 -5.8788476 -9.036862 1.75588 -13.40845 2.229295 22.977827 2.4966042 3.1338744 -12.723614 19.28549 5.935114 21.515955 -1.6962633 21.511826 -6.0098453 9.884389 -19.889328 4.63453 8.98075 8.621033 11.107542	(18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA(4-).
132282130	6.137002 22.219028 4.8126717 -7.1567206 7.2978683 -29.317469 -2.8924139 15.741366 9.1622715 14.590181 14.1460905 -14.874485 -4.588075 11.65871 6.866425 -7.1706076 9.980762 -1.8370742 -41.971172 17.547796 -22.188807 -23.845266 -22.343029 -19.146784 -19.833464 9.076392 4.261472 21.707502 -7.250446 -15.651423 0.8507957 -0.81719327 4.55143 19.054535 25.788898 8.404788 1.5298653 24.566183 -1.2590247 3.0563402 -17.088394 0.8847885 -4.226626 -7.564212 -20.943605 -1.1020548 7.077271 1.7373066 -1.8185961 17.023546 22.564625 -2.2938704 15.80302 10.579871 23.002615 -5.378768 1.652863 2.3056383 -8.84003 -13.384773 4.7972145 -15.274381 11.568285 21.435171 -5.607518 -2.4649487 6.379903 3.077516 6.1195107 0.6625072 0.32725573 9.421531 -24.999231 12.470217 -0.1686596 0.78366196 -23.132757 14.440948 5.5573645 8.145921 -13.799246 -12.149134 -1.1395772 10.665828 4.1145754 -4.342827 15.206217 6.932255 21.048101 -12.96278 -4.7614336 -0.501154 8.808666 3.9331996 -6.988801 -2.0330799 16.69809 -3.2032943 7.6738405 2.596298 13.934893 9.061572 -15.761068 -2.88378 1.544049 0.8274141 0.51147366 -0.94540834 7.636273 25.949278 -21.302134 -2.047421 -11.0027 -2.6857772 19.004038 -6.4705577 -3.9609385 3.8910182 16.934969 16.444134 21.064169 0.633716 -30.337582 -2.0011458 13.51124 -30.756084 34.24676 17.811758 -8.437463 23.83132 14.594157 0.25235525 -23.289513 24.923428 34.170994 1.7637153 10.756474 0.9845146 32.706757 21.15067 -5.2890897 -4.9727187 4.679787 18.466146 34.537224 -26.43293 -11.2075615 33.870487 -29.7361 5.5410094 20.000177 2.329674 -26.791718 5.0257425 -9.960418 8.726384 26.949398 25.74986 31.947071 -14.459224 -22.076677 1.2197961 -26.479202 -10.702676 10.251963 -11.12988 39.0323 16.731733 -19.916601 -1.1538132 10.616134 16.575546 13.613413 -7.3287873 0.086560905 -6.8771853 30.990316 13.913276 -5.6990123 -6.2711067 -0.69191474 -2.0764456 -11.227494 -1.078326 17.478008 1.8151432 -1.7023609 -7.077198 4.108035 -0.24179313 18.598736 16.081509 3.8684309 -4.4461656 -4.4933 10.196756 3.0014539 -1.3252282 -0.560448 -0.33145374 -9.303245 -10.474899 15.513345 21.031042 5.338407 1.2841072 1.1630108 -3.779316 10.533871 15.455392 5.019843 3.2811885 -2.0843153 -0.398561 -0.17666855 15.439757 -7.067771 8.115226 14.256603 -3.742221 -4.6694717 -8.383188 -9.178508 11.513237 -21.07147 -12.7639265 -10.195033 2.8930001 2.0811884 -0.23803702 0.29606193 12.91461 -7.0847907 -5.530987 -2.4235709 2.7218323 23.880394 -3.2169168 -8.11954 -7.5148973 4.677278 -1.0763899 -1.6853473 -5.3009686 15.414611 -1.1434711 2.5644875 -10.980647 -4.544511 -1.8815445 16.859524 8.6073265 3.4647229 2.9933507 -0.37257716 10.250539 6.3616443 -26.841728 -8.689564 -2.3789835 -6.528422 -11.670882 -4.720756 -3.6605752 8.252443 -5.947508 10.649061 1.4503298 12.771855 -7.467851 -1.8072069 5.723226 13.802598 -3.1703389 26.75642 11.8059225 -4.9735413 -17.221928 2.1231096 2.882185 0.8171323 -8.6454 -7.2634153 0.12975195 15.495974 -13.457142 -2.4604378 -8.286024 14.472768 -3.5713546 15.370464 -6.891303 22.159683 -6.1432023 4.1595883 -23.687931 -1.3694685 6.820383 9.377548 10.102227	Oscr#14-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#14. It derives from an oscr#14. It is a conjugate acid of an oscr#14-CoA(4-).
26275995	0.38280353 7.752707 -8.995505 -5.232089 -4.2836804 -9.692104 -6.5165524 3.9327734 -0.057022408 7.3633347 7.637623 -11.6464815 -1.4802687 11.364356 3.1924186 -3.7401707 8.654104 -2.8844197 -20.045792 4.3052425 -1.0842037 -11.326904 -6.0897207 -2.0171397 -0.5623569 -0.6688051 -0.38836753 10.228564 -0.88458586 -11.8843775 1.1881384 -2.065464 -0.9303357 9.300463 8.7016945 1.9871602 -5.3929486 9.838637 -2.781723 -2.1818092 -6.5834727 1.6169521 2.408394 -10.849965 -1.5379529 -0.6643558 3.9608202 -4.1490836 -1.7387267 7.6395254 7.487177 -7.818412 5.708081 3.236442 0.52360225 4.2097926 -7.768886 -4.2176065 -7.0037684 -1.8777806 -0.5946846 -0.043605864 -4.324401 7.7364254 -5.817283 1.8673496 6.170491 6.917909 -4.657306 4.3487344 2.1835814 -0.52381605 -7.502868 0.14803416 -1.0899185 -5.2851524 -6.14238 8.5459385 11.013396 13.734659 -2.614308 -5.9988 -3.482637 5.9830613 1.3425088 -3.5567915 4.3421936 -1.8431293 8.301679 -6.2076044 -1.9185522 0.23205979 -3.5569692 -3.099441 -4.626493 5.1784387 0.4467266 0.06562987 -1.3048137 -0.88460684 4.3957267 -13.151373 -12.890406 -0.74013925 7.719676 2.6608865 0.7253778 -5.734334 -5.2067313 0.647415 -7.194911 -0.44999614 -2.460934 -5.0737643 14.630343 -3.0929453 5.1279583 -0.52979493 1.8751383 9.904906 4.6926737 -1.2918705 -6.8706517 1.0216129 5.3180046 -11.18751 9.187516 5.22387 -3.1485307 5.473291 9.506207 -1.3255147 -13.242103 3.7913036 15.278378 5.795325 6.1676545 -0.27905774 8.431121 10.004708 -4.7549777 -3.740802 -5.1552424 1.4047421 6.366611 -1.9081768 -3.5839272 5.9960947 -9.566244 -0.6778027 7.2112203 -2.6673455 -19.622847 2.2106636 -2.48574 -3.6194546 11.207501 1.9100738 -0.9892974 -7.22996 -5.371267 2.3567135 -5.460089 -2.2679477 4.9578643 -7.977228 15.29225 8.47512 -6.901034 -4.7762203 -0.72422063 5.090095 7.6298585 -0.48230532 -1.2963338 -3.8265533 5.3522882 4.454039 -3.5202217 4.056348 0.22635296 -2.023364 -10.410212 -6.2589445 -0.3951804 -7.360889 -7.9775677 7.1731195 1.5990477 0.50747937 5.7242665 4.4574966 0.6163443 4.226842 -5.0725846 -0.30040613 8.460948 -3.304756 -0.7836182 3.9413366 1.5300976 -11.059234 1.5584832 6.134167 4.1631536 0.6821545 3.6592486 -0.3720361 5.6592693 4.74281 -1.0527272 8.581132 2.4009786 -4.3151116 6.335706 2.2128112 2.7117355 7.197037 -1.3372972 1.7697713 1.0824091 -10.54588 -3.471778 2.6013184 -6.2442 -4.7126083 3.776759 -8.105763 1.5898529 -4.123275 6.5023866 4.684457 2.7346854 -0.78590465 -2.5928826 2.9054868 -2.0644996 -4.3154984 1.5780957 -6.039164 -0.3087448 -4.81792 -7.0843077 1.5461638 -4.3199 -6.239878 2.4798846 5.6443768 1.134645 -3.3836012 6.7287235 2.9260552 -0.75396764 7.841238 -0.98558134 3.2944908 5.5657425 -6.9169455 5.280316 -4.498468 1.5080677 -6.699505 -5.917787 -0.27406383 -6.1213994 3.009163 2.0856857 3.1040688 3.5091784 3.541815 2.451801 -5.1450276 1.8832268 14.59212 9.495402 -4.1120696 3.4682674 7.3884997 -1.1697851 -7.110617 -13.999831 -10.317233 -4.511287 5.6657424 2.5680256 -9.883023 0.71108484 0.10083021 10.591651 2.8627987 0.74014014 -2.1501238 12.53238 -1.6538122 0.118762605 -12.210297 7.087629 3.7436595 7.616474 8.611879	Minocycline(1-) is an organic anion that is the conjugate base of minocycline, obtained by deprotonation of the two enolic hydroxy groups and protonation of the non-aromatic tertiary amino group. It is a conjugate base of a minocycline and a minocycline zwitterion.
57339302	1.0779467 4.816461 -1.8704903 0.59692204 0.06524478 -4.361213 -6.3261924 -0.4357718 -0.511048 2.1053715 1.9800873 -1.24031 0.672947 8.5376835 3.7590802 2.2215295 5.523808 2.0248196 -5.0224724 5.251091 -3.0256643 -1.5937271 -3.4768229 -3.8678868 -1.4533489 -0.06658718 -1.1253834 7.861649 -1.8090607 -1.5789231 0.29614854 -0.5175944 1.9117907 2.140257 4.445933 -1.1341077 1.0237623 3.284158 -2.9638026 -2.4245417 -2.0120437 0.793025 3.6485035 -1.577022 2.0265863 -4.983433 4.4585795 -2.4687026 0.80021894 3.5830956 3.7766643 -3.6595256 4.666577 -0.31639668 0.58449626 0.23551457 -3.4636216 -0.63780594 -3.6052692 0.8275915 -1.3573366 0.24209392 -3.2554793 5.3119044 -0.71009684 -0.56378484 -3.0947218 1.4831007 0.34481156 -0.70057464 -2.0842872 3.804995 -2.2898545 -1.0528171 1.1171886 -2.340762 -6.3328075 5.8541236 5.343321 6.317173 0.7598337 1.1663388 1.0184124 4.0438013 -2.3513694 -3.9512281 3.05266 -5.440839 7.5188785 -3.1510663 0.31381407 -1.4157304 -2.3163817 0.9139694 -1.9597515 2.190434 -2.3771062 1.2075346 -3.750679 -2.2492182 -0.23320498 -6.1136007 -6.6027317 -1.0658492 6.974293 2.291394 -1.0198591 -6.24546 -2.0440564 3.637186 -1.412626 -3.2420356 0.5123906 -1.147471 7.9506407 -6.9204845 2.821446 1.7956448 4.1595182 4.8972917 1.7581154 1.3420941 -3.3415735 0.21061437 8.353818 -8.258873 7.4979677 2.3102908 -1.0975096 4.1475444 3.8739307 0.15389201 -7.678796 3.1877277 7.467521 3.5003057 1.0623153 -2.6874647 1.1858766 8.16826 -4.3528247 -0.049942583 0.66340953 2.6888278 4.488651 -1.7172284 -1.7233533 1.6266876 -6.1186213 3.82332 2.0302732 -0.846475 -9.363917 0.13185176 0.11082649 -2.1794858 4.469532 -0.70657325 2.1062102 -5.4641056 -3.6042027 2.2102094 -3.6665568 -3.1473546 -0.3723302 -3.0512452 6.0784707 4.0808034 -2.6238225 -2.421704 -2.5345037 1.4571023 2.4820092 -0.633093 0.060791925 -2.1438377 -1.1949695 3.9953084 -2.580963 1.1352731 3.6744177 1.2277356 -3.9704766 -2.3196785 3.9197853 -4.159617 -4.6911545 1.7419454 -0.80409664 1.3655872 5.970202 0.81944764 -0.15144888 -0.4582713 -3.1585827 0.55221564 3.1770291 -1.3550676 0.62898743 1.9806011 5.444408 -6.4500766 3.8635967 1.755296 1.9846351 2.4091566 -0.041718885 -0.1519389 1.821123 4.0774493 -1.3098371 3.7164447 0.09109597 -2.3322043 3.8112593 2.6766157 0.2602994 -0.3216047 -3.761899 -2.990301 3.4767313 -7.3230762 -1.6396216 -2.9958124 -4.4169126 -3.8700354 0.69796854 -3.6757293 3.0690389 -0.838418 2.2461452 2.794826 4.635064 0.21957713 -0.39265782 1.2094767 -0.3804378 1.8371572 -1.4810841 -1.0394125 -0.059225425 -6.269612 -3.6916723 0.20629956 -2.4166412 -2.369039 2.1781263 2.3550189 -1.5972378 -0.8679966 1.2498566 4.8635273 1.6188117 0.65054566 -2.1148524 0.8981575 4.1848063 -8.071404 1.4359049 -1.7719905 -2.8834305 0.84411067 -5.787275 -1.2324669 -8.706371 -1.7436044 -0.51812845 -1.0673112 3.4568837 3.5255556 1.5068443 -4.142935 -1.4427667 8.520408 7.5037675 -5.585409 3.1478586 1.8976617 -2.6909728 -3.9772155 -7.735752 -6.8264117 -5.456407 4.4683948 1.8673327 -7.429313 -0.71561074 -0.9868791 6.498912 0.8173767 -0.13536496 0.07517778 8.309555 -1.3141341 0.07050963 -3.7058833 1.2991658 -2.5813403 1.3193035 3.1762276	Festuclavine(1+) is an organic cation obtained by deprotonation of the tertiary amino group of festuclavine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a festuclavine.
15689	1.7675698 2.6104739 -2.0642216 -0.078597024 -0.034753703 -0.1709795 -2.125611 -0.4453766 -1.3297874 1.2070043 0.62377876 -0.8371186 0.39228234 1.1341633 -0.48143476 -0.11964515 1.0162482 1.0055898 -0.93654513 1.1959405 -0.2726723 -0.1067912 -1.3941789 -0.4968806 -1.4401025 0.670714 -1.4424176 0.029948652 0.31521022 -0.7533957 0.6575895 1.7173297 1.0405647 2.7250364 1.8374012 0.35104805 -1.0124282 -0.35863394 0.35235128 -1.2550578 -0.7392366 0.4752652 0.9930555 0.94601965 -0.60076404 0.72645766 1.3954214 -1.4653066 -0.49973372 -1.40081 0.14925106 -0.36786526 1.0289321 0.5209994 -1.0579941 1.5579677 0.8207951 0.08788234 -1.3973715 -1.4174604 1.2977208 -0.50746304 0.35238874 2.1010273 -1.4246438 -0.3971479 -0.16436583 1.4769945 -1.5266148 0.07703061 -0.114203855 1.740502 -2.2354445 -3.0210414 0.32895976 -0.98529524 -1.1989961 1.6847563 3.3540726 1.4260485 0.5972562 -1.6454682 0.20452428 2.5564075 0.26949835 0.12402359 0.8254453 -0.07036358 3.1699505 -1.8224046 -1.3459417 -1.5014598 -1.4750953 0.39822415 -1.8426462 1.9545112 -0.43531996 -1.1559876 -0.43339437 0.1734006 1.419319 -3.623297 -1.6608009 -0.76959646 1.8732142 0.10978211 -0.32918975 -0.5774633 -0.40993306 1.544612 -1.1884136 -0.26812238 -0.9157561 -1.2447758 2.7197526 -1.4036528 0.45441023 0.16597642 0.6639138 1.9324691 1.0167124 -1.8010575 -1.9155564 0.28658807 2.9271016 -2.0404592 3.8490207 0.94925797 -0.1001668 2.1439896 0.42925933 0.14093432 -2.8103902 1.3010684 3.4612103 -0.3100226 1.075273 -0.2578261 0.8380082 1.3179337 -0.10384317 -0.41505542 0.7972206 1.2368536 0.69793737 -0.119955465 -1.9092185 2.974772 -2.4519217 0.6653205 0.54845446 0.029134776 -1.1002681 -0.30318078 -0.7736148 -1.6037297 1.6543189 0.17696203 0.68484026 -2.8931618 0.45225272 -0.9457946 -3.583337 0.29184183 -0.37655935 -1.5072016 2.8766782 1.0183327 1.3666587 -0.9348227 -1.2766576 -1.1842186 2.4055445 -0.82848173 1.1405599 -0.24570134 -0.018931976 0.98084307 0.20719327 1.3976731 0.18170907 -0.4013495 -0.5179035 -1.4643713 2.346159 -0.23621309 0.26328078 0.29319927 0.47452694 -0.43244115 4.028186 0.12404652 0.9563779 -0.9598828 -1.3744253 -0.06998383 0.24197581 -0.60592896 -0.00616901 -0.77181643 2.0416198 -1.3304293 1.1722943 0.40657544 0.50741243 1.4053704 0.41678974 -1.0564051 0.45067692 0.6683974 0.49435124 2.5801558 1.8407108 2.0238748 2.7574983 1.8001878 0.7390069 -0.45419717 -1.665114 0.057409193 2.4010527 -3.9594102 -0.7491486 -0.81507456 -1.5986016 -1.732239 1.0424911 -2.5880976 -0.13922726 -0.90359074 -0.88364494 0.82162213 1.0545975 -0.5238639 0.88891935 2.0447307 -0.11347513 0.540865 1.2556653 -0.41042775 0.9703599 -2.7544641 -1.7670556 1.0111914 -1.800607 -0.93279636 1.494787 1.0153714 0.24534944 0.9047615 1.6708871 0.9008075 0.7370922 0.854685 -0.3553237 1.4144719 2.351798 -2.267427 0.6655816 -2.8997319 -1.4334756 -0.35260054 -2.2225447 1.6772977 -1.6208253 -1.5838575 0.11503877 1.1208624 1.731059 1.9592153 -0.9108343 1.9659878 0.9204769 1.1470222 1.9462831 -2.0743005 0.6930968 -0.11697632 -1.9656987 -0.93540084 -0.8235159 -1.6515602 -0.1915932 0.9270427 0.014622573 -2.0502434 0.23844074 0.49170318 -0.06842156 -1.3365821 1.6404185 -1.8395396 1.6668919 -0.007391624 0.1315712 -2.7486467 0.21319307 0.71245104 -0.07729451 -0.37789267	4,5-dihydro-1,3-thiazol-2-amine is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole substituted by an amino group at position 2. It is a member of 1,3-thiazoles and a primary amino compound.
31736	-1.1564372 6.6949267 -1.5562339 -3.7282495 0.26108843 -7.149951 -6.7915764 4.035929 -2.7705626 2.1508946 2.8456116 -3.1255913 0.7371317 3.0681262 2.6479566 -2.0596392 2.4565268 1.5047302 -6.6698904 3.599558 -3.388413 -1.1320401 0.269867 -6.9623513 0.29226863 -2.5027294 -0.6411305 5.050034 -2.3907928 -4.870698 -1.8738134 -2.4185314 1.9005046 2.0754554 -0.3267373 4.844362 3.7057266 2.4305077 -0.0119590275 2.281207 -3.9161878 4.098751 3.1639087 -3.9235835 -4.008758 -2.8311436 4.859982 -1.3792189 -2.5944214 2.5616958 7.399069 0.46430838 1.7524849 3.1964066 -1.5311106 -2.4989526 -2.0770075 -5.215417 -3.7863107 0.7069427 -0.76339525 -0.7511368 -0.9219195 2.6964638 -1.7237127 4.205862 -0.8889564 0.4861766 0.01436466 3.253025 -0.32600608 3.871628 -3.2226946 1.1678457 -2.2625246 -1.0597266 -4.851103 4.6289787 4.016131 6.57798 1.0306323 -3.4146447 2.1117299 0.5060917 -2.11107 -2.031641 0.3074584 -0.8277638 6.1736608 -1.1664766 -0.80950403 -5.0677123 0.30455643 2.8881857 0.45668542 -0.044280495 0.91028523 -1.5863558 -6.4751043 -0.7944236 -2.5127523 -2.0186195 -3.8853815 -3.2021112 2.6688504 0.26977205 0.2548945 -5.187389 1.1353996 1.2172761 -0.25268224 -4.434493 -5.1314397 -1.8608449 4.635763 -2.5553863 3.7621589 2.5188193 0.7206204 4.2032285 0.74082875 -1.4376353 -4.800054 -1.9119376 6.4488354 -5.468836 4.205218 5.0997677 1.932959 0.088454396 5.836128 1.208832 -6.550626 3.6090608 4.584201 3.7297785 -3.0416048 -4.788013 2.0067348 4.5278087 -1.2752838 -0.035066307 -1.8871484 2.466825 9.544713 -7.9779825 -1.1998949 1.9436455 -5.0855145 2.7169354 8.2864 -5.2569547 -9.0479145 1.5789381 -0.7416787 0.8254417 4.0089455 0.023570076 2.5401375 -6.983902 -3.1934855 -1.2817185 -3.301953 -1.8185346 3.6609945 -3.2390468 10.933301 3.1458669 -4.9115276 -2.2950351 0.7063903 -1.1753258 6.376998 0.23665453 3.3741405 -3.4081485 5.515373 1.337033 -6.184241 -1.6996429 7.826684 -1.3333281 -6.013157 -0.5834979 3.3759017 1.2121699 -6.409187 2.6409297 -2.1244993 0.39130434 6.1307893 -1.4437959 0.31421372 -2.7434168 -4.9938397 -2.6484735 3.7002218 1.274194 -0.7830309 -0.6828339 -2.9844735 -7.747345 0.011924759 4.4476852 -0.14841929 0.42583594 3.144762 -1.6197399 6.2313566 4.3070965 -1.3568076 5.586426 2.1050103 0.396005 5.2335377 0.8304464 -4.9436817 0.74716365 2.263035 -2.8801854 1.881405 -4.706029 -7.0274067 -0.9013143 -8.154926 1.18654 4.5848722 0.31367144 -0.08271235 -2.7137449 2.3075619 8.80982 0.11912984 -1.6901153 -2.1974518 0.8354178 -0.98507446 -0.45226368 -0.024132878 -0.093613766 -0.33245996 -2.993837 -2.6634958 1.4424347 -0.9857668 -4.9216886 3.356289 0.56800735 -4.5264754 2.3731 3.2146778 4.82905 2.3334162 -2.9292896 -3.9044619 -0.00056409836 3.784001 -4.648699 1.7046181 -5.2522845 -1.3354782 -2.3700032 -5.32844 0.6615097 -4.974377 -2.703715 -1.932183 1.2173502 0.5770792 2.9759715 2.1839285 -0.80038273 2.8203573 8.26576 8.533259 -3.431616 1.4456527 2.9649317 -1.1737798 -0.22108297 -5.9557357 -5.834941 -3.5898578 5.061431 2.9327264 -1.7277302 5.4143844 -1.7561451 3.1873322 -0.75353247 3.5953827 0.9974937 5.3045735 -2.0140119 2.485101 -3.6883194 2.3264291 -0.3003852 0.67480373 5.600438	Monobenzyl phthalate is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of benzyl alcohol. It is a major metabolite of the plasticiser butyl benzyl phthalate (BBP). It has a role as a xenoestrogen and a xenobiotic metabolite. It derives from a benzyl alcohol.
71297319	-6.610161 15.760367 6.51113 -6.7777715 -8.061707 -36.53234 2.9274392 -2.437222 15.660902 8.755532 5.7068024 -9.560287 -14.130674 5.100145 5.177667 0.63396144 11.247836 -14.356614 -40.85044 22.718462 -12.280352 -35.432644 -22.145649 -11.607854 -11.662837 5.633896 11.027577 15.098249 2.086915 -15.479583 7.5076723 -12.222359 1.8593059 19.135502 26.722866 6.7779818 -10.90085 19.4147 0.8214357 2.9873521 -19.550703 12.016007 3.8997457 -0.85232466 -8.550054 -0.37410694 -1.7304971 15.214223 -10.218032 34.879242 18.169731 -4.4347 17.313643 8.327372 22.60207 4.111431 -1.8414559 26.042543 -5.3325305 -6.6463027 14.381185 -15.639251 7.234267 19.29756 -15.3394785 -1.3560174 16.622162 6.2992945 0.65229213 -11.567764 1.736521 9.813012 -24.808483 2.9061072 -0.9837183 -9.16624 -27.652977 18.526712 3.9139476 7.9709163 -22.03467 -16.396082 -9.631612 8.632383 14.322185 -11.307689 14.821841 6.560541 20.804838 -1.1595719 -0.61553836 -1.7693123 -1.0723109 12.516035 -4.6016893 4.991741 16.122913 2.471458 -7.402331 -8.5882635 20.613567 -3.9032853 -26.713797 -8.103216 14.306714 2.5377538 -11.583833 5.5391684 0.92724377 15.61432 -14.713211 4.191482 0.70294267 -2.2962782 27.748167 -17.580427 -9.209 14.293163 18.761162 15.03101 10.753901 7.4695864 -20.719122 -7.3735876 17.456713 -29.850052 27.701733 23.557175 -20.946154 15.833298 0.898094 15.677564 -33.83148 30.69078 39.89881 1.3208064 3.9504285 -4.8940797 41.72991 23.074455 -12.665086 -2.9377246 4.1066265 13.143678 38.3099 -25.67576 -13.939901 29.994944 -17.993755 1.6150943 5.992159 11.352844 -23.895182 9.465664 8.860034 7.488282 36.1216 21.124788 35.77585 -10.101615 -34.297527 -3.41431 -19.152174 -2.85134 5.959261 -7.1983385 48.602745 12.939397 -24.653307 2.2974014 12.79616 19.705847 18.307285 -4.815012 -8.827511 1.0919024 37.15807 33.1136 -10.8230295 -7.2983394 -15.622549 -1.6643516 -21.77 9.004314 4.9885826 -0.38831705 0.92926025 -7.741735 11.463533 1.646452 17.685017 12.739745 8.991309 5.110448 4.0422325 13.923957 13.109494 4.8453746 7.282912 2.115899 -0.87520176 1.8546624 11.340985 23.509373 10.284806 -2.9005783 4.240366 -2.6866236 2.5257852 12.805404 9.906231 -3.5404594 -11.303201 -3.2660377 -2.3131783 14.497868 -9.367042 -3.4659374 13.743953 -5.9713755 0.3286847 4.638619 -7.212245 22.379793 -17.57731 -13.159174 -15.59608 15.165419 -0.30010682 15.154332 2.166777 6.5362434 0.013726145 -0.49297366 2.3434365 -0.8655274 13.990289 1.4294177 -28.797222 -17.918175 -0.8223867 1.3019228 -2.6044812 -5.561892 16.40301 -1.0227424 -0.61956286 -9.338828 -9.753813 -1.6397303 13.0235615 7.276875 -10.104559 12.304427 7.607733 9.990238 4.9087796 -21.560614 -8.058804 6.699505 -10.974762 -14.725999 4.5666513 -1.0324248 3.249709 -5.7456903 13.7476015 9.865138 22.248451 -10.722902 4.0102367 3.2045913 -2.7109833 4.9340615 28.118528 25.264168 -6.2857885 -11.399458 9.466368 11.225945 -4.6225224 1.9348717 6.610941 3.182733 19.31854 -15.565853 -12.043298 -1.5787966 21.608454 3.7980614 18.197218 -19.985128 37.355263 -8.933529 1.6822381 -36.882553 -7.058698 -8.232539 19.049335 11.986551	Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino tetrasaccharide comprising two N-acetyl-alpha-neuraminyl residues, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide.
21582644	6.765444 5.0368967 -1.4463774 -2.611161 -3.9169633 -3.759143 -5.1057205 -0.20481068 0.10403049 6.531499 8.633801 -6.6347184 -1.4106097 8.46274 2.885728 -0.33431718 11.605008 -0.77788156 -6.1050096 4.579902 -3.1327558 -8.5293 -7.4270344 0.031701684 -5.5098433 2.4669929 -0.63933086 12.241935 -1.1810038 -5.890703 2.0180962 1.986952 -0.27237064 5.3750253 7.96512 0.36811107 0.35733783 4.06404 -2.6620138 0.34711447 -6.0429597 3.6992683 12.713601 -4.1172957 -0.26692116 -2.3736482 2.893848 -2.869264 -4.0308585 3.1108618 5.2895994 -3.4716809 3.5392342 1.3069266 0.9418363 8.667639 -1.6840048 5.6824183 -1.3733974 0.2980738 6.7236204 -6.6644926 -3.8532925 10.152739 -3.0313642 -1.5231918 2.124585 2.8084812 2.7607057 -2.5346086 -4.424567 0.29652777 -4.7198834 -1.9641697 3.8358095 -4.491657 -0.5563756 10.426072 4.465624 5.6791444 -2.048319 -3.2627912 -1.3950816 6.587719 2.8211348 -4.5325007 1.2811733 -4.3849006 10.680134 -3.193236 3.441161 -2.9152408 -4.8625164 3.199905 -0.38187248 5.9458776 -1.5315402 2.6873155 -5.813206 -2.17472 -0.3495921 -11.096481 -6.220257 0.36935765 4.8492165 5.0194373 -5.9557023 -9.730392 -2.8791173 6.294731 -5.9932027 4.446286 2.110526 -0.9192463 8.21828 -5.552482 0.43719366 -2.0778317 4.1817813 8.712094 2.440287 3.3576064 -3.2871776 -2.5317123 9.312768 -9.32966 7.8870487 3.2465684 -1.7980545 6.9551167 0.64707065 2.1296513 -9.241141 2.798187 8.099195 4.4229636 2.750503 1.5003886 8.030556 7.172004 -5.256486 -0.19387677 2.0136232 4.6222234 1.2024899 -6.8470244 -6.5221653 4.694827 -3.0997648 0.35378358 -3.902941 -1.4428184 -6.285262 1.7996681 4.86233 -1.5466049 4.5883055 2.8564248 5.629308 -4.544816 -3.7733521 1.7795767 -5.2293596 -3.349178 -8.958072 -0.5786296 9.33115 2.2981896 -4.6014605 -4.150351 -0.10252929 3.4085615 1.991992 0.10724015 -2.9735777 -2.3351781 -2.0096552 5.7961884 -3.4440851 2.8080294 -1.8737743 2.3880777 -8.309368 0.26442295 4.5542326 0.24672556 -3.9732544 1.55026 0.015280269 1.4913273 7.636443 2.3699727 4.9708157 -5.1999702 1.1902018 0.025702685 8.140521 -1.6943959 1.2774487 1.5365454 2.0216875 0.31311563 4.7671194 8.239812 2.8399708 4.310219 4.6552362 0.4069307 2.592814 5.7793818 -0.24888508 -0.20786452 -4.0519385 -6.031507 5.326289 0.48016557 -0.3152214 -3.9866273 0.8335886 2.9887624 6.421794 -5.79792 -5.977509 -1.6770086 -0.26925528 -7.207262 -0.016894817 1.0181267 1.1925595 4.9723277 -0.77794755 1.6228328 3.9268289 -2.5589945 0.4444077 2.9868548 1.7058833 1.1326246 -2.1084037 -8.972407 -3.8480468 -2.0310864 -7.7610297 2.7929783 -6.1652 -2.8339648 0.59253013 5.883146 -4.195771 -3.635466 2.6545224 2.8521743 -0.83461267 0.006336935 -0.852383 7.281604 4.5719004 -4.7604356 2.1369033 -2.4622529 -7.7686157 0.99899065 -4.2363973 1.5708976 -6.687846 -4.551408 0.61379397 -1.1546762 4.896574 -0.40798306 0.2659635 -1.0682065 -2.270808 10.328637 7.265378 -1.8763903 -2.4555888 1.5581589 -3.5976996 -4.58107 -10.811696 -4.440472 -1.0373265 1.610317 0.61559314 -6.350563 -7.826921 -0.754362 9.673843 3.0777392 4.2554665 -1.6646891 11.210496 3.4172246 -3.235053 -11.217998 1.1206554 -3.723937 1.8747507 7.563347	Spongia-13(16),14-dien-19-oic acid is a tetracyclic diterpenoid that is 3b,4,5,5a,6,7,8,9,9a,9b,10,11-dodecahydrophenanthro[1,2-c]furan substituted by methyl groups at positions 3b, 6 and 9 and a carboxy group at position 6. Isolated from Spongia, it exhibits inhibitory activity against androgen receptor. It has a role as a metabolite and an androgen antagonist. It is a tetracyclic diterpenoid, a monocarboxylic acid and a cyclic ether.
6857376	-1.515462 2.5408278 1.0010343 0.05326292 -0.1257877 -8.001952 0.9576828 -1.247743 4.9475718 1.576835 -0.98737514 -2.213288 -4.4692035 4.2408824 1.8951429 0.43498445 2.7133718 -3.4879467 -10.142818 3.941507 -2.3895986 -6.917113 -3.8027654 -1.384713 -3.554509 1.3837931 0.22060478 2.0677063 1.2570852 -2.4906547 1.0368197 -0.31726307 1.1510012 3.4998212 7.280024 -0.012412446 -2.08629 3.2616277 0.48753533 0.13492838 -4.748022 1.1356704 -0.781006 0.20569603 -1.0765065 -0.16594407 -0.26507756 2.1463633 0.032938763 8.334365 2.3570552 -1.0102407 3.9558465 -0.90045106 6.024259 0.9212696 -2.001631 4.0777125 -1.0720763 -0.09368242 1.750225 -2.8198075 0.59407973 2.1000574 -2.3727725 -0.07333223 1.4612724 2.6839738 -1.1080606 -3.6946745 0.49653563 1.6664282 -4.174196 1.6801034 0.5925624 -2.8378265 -6.161635 4.2718205 -0.05631151 0.93678975 -3.7563264 -2.770688 -1.9305199 1.3040115 1.6051321 -0.789854 3.5991485 -0.05791737 2.4002407 -1.3149261 -0.81183535 -0.6007233 -0.36601478 0.8780284 -0.4406511 -1.0577358 3.1105132 1.7960689 0.6775421 -1.850289 3.534499 -1.1009731 -5.0336967 0.096546285 5.083332 1.7859919 -0.44895795 1.4030395 0.33132944 0.9806459 -3.3647509 2.3244002 2.1000853 -1.1453686 5.4375997 -4.3189654 -0.9202432 2.16724 3.9427667 2.6382613 3.2797344 0.9451227 -3.9381385 -1.8321549 1.6428823 -6.9613476 6.013994 2.8605764 -5.82224 3.0834956 -0.5295596 1.8293556 -4.7364244 5.6358156 8.448726 1.5316095 2.133271 -1.4425639 5.652563 5.468379 -2.8350983 0.114063 1.4639231 0.87859815 7.496313 -1.276046 -3.6457932 5.404853 -5.253067 0.500795 3.5224314 1.2543386 -3.984772 1.8038926 -0.2564524 1.4980152 7.1687107 2.5195088 6.821457 -2.7110705 -6.3505554 1.4513196 -2.5421815 -0.2781906 1.6509163 -0.66933125 10.668377 3.056228 -3.7600818 -0.55771476 3.48497 5.1357875 2.3714828 -0.00071802735 -1.1734322 0.7705821 3.5950153 4.342748 -0.93376625 0.2145162 -4.6386137 0.28286394 -4.3045654 -0.3006698 -0.12749203 -2.2597513 1.1806858 -2.9512856 0.9061247 -0.63218653 2.7139387 2.2314224 1.191337 2.4103556 0.89299065 2.4968991 0.7363818 0.64616 0.8865378 0.37906462 0.9043646 -0.08248884 2.131817 4.8182745 1.693685 0.14479911 -1.0200737 0.3809608 0.51892316 2.6560047 1.2939334 -0.42276698 -3.0022335 -1.0758717 -2.2876947 3.0366244 -0.096215814 0.8287254 1.249927 -2.8198032 -0.7355911 -1.3288727 0.16707098 3.7077703 -1.2535162 -4.190877 -3.5116086 0.44085383 2.135011 0.5982205 0.6635361 0.7801379 1.2612972 1.5918741 -1.8764155 -0.16627057 3.809621 -0.14642522 -4.7827406 -2.515362 -2.4447145 -1.0624125 -1.8162736 0.15051383 3.6011844 1.3020676 0.8730226 -2.370475 -0.7451888 -2.0332577 1.6266398 1.4226109 -3.1186812 3.4959917 3.1316955 3.6070335 0.24639718 -5.23265 -2.4892702 2.4352531 -3.7441125 -1.169625 0.37664065 0.26789555 0.1734979 -0.5822699 3.0252762 1.1437925 3.4829314 0.24341322 0.30880284 -0.5100335 -0.07636138 0.17369318 5.223719 5.2910743 -0.38559514 -2.2110145 2.2832072 2.46636 -0.25549868 -1.4451361 1.0797796 0.3135841 3.252984 -3.1893067 -2.719359 -2.2949762 4.814079 2.0581594 0.6306395 -2.5999393 6.741254 -0.9988369 0.4387101 -5.674011 -0.38160607 -1.7964331 2.5025933 1.3186619	6-deoxy-alpha-D-talopyranose is a deoxytalose that is alpha-D-talopyranose in which the hydroxy goroup at position 6 has been replaced by a hydrogen.
71297289	-4.2592907 7.5861635 3.136589 -0.43454045 0.5430101 -22.969418 3.0547671 -1.9943559 14.192165 4.707086 -1.300765 -5.17577 -11.901377 9.06003 6.069844 -0.9713298 7.0828905 -10.466617 -28.857279 12.450645 -7.236603 -20.0164 -12.263257 -4.8438954 -10.93107 3.4069319 2.1140153 7.069776 2.8460808 -8.240863 2.9658518 -1.7356728 3.196321 10.479277 20.59904 0.38800156 -5.544788 11.533502 2.0077305 0.33717328 -12.876972 5.1675444 -2.2488081 0.64697504 -3.5761185 -1.2684683 -1.0259788 6.5602765 -0.32106838 24.791767 8.281495 -3.4733274 11.885 -0.037657827 19.221346 1.5099843 -5.0402102 12.117018 -3.8787785 -0.9645452 5.468829 -8.153842 1.5125384 6.627333 -7.6716237 0.5766114 5.4689183 5.8831115 -0.8824955 -9.683274 0.96823406 4.8367767 -14.219457 5.5244064 0.4910638 -7.6917396 -20.648214 12.845608 -0.38225472 3.8156302 -13.369202 -8.241223 -5.9864826 4.1457505 6.364344 -3.4781005 9.853724 1.3554004 8.757354 -4.2217884 -2.999276 -0.37473243 -0.24860159 4.497579 -2.744742 -4.0091786 10.296539 3.4412835 1.8332286 -5.1797237 11.435039 -2.5667992 -15.367801 -0.36657363 12.368252 5.0155206 -1.9366322 0.5957832 1.0404879 5.9707284 -9.666122 6.9189596 3.9224274 -2.0784123 16.658562 -11.544727 -3.4192808 6.7963886 12.1074915 8.136637 10.092862 3.4898372 -11.612006 -5.0618315 7.2261295 -23.067383 19.964798 9.066041 -15.938649 9.886402 -0.4757542 5.059484 -15.535271 19.171986 24.967867 4.916778 5.5818224 -4.177207 17.846342 16.650713 -8.336613 -0.51991284 2.9655435 4.042124 24.031992 -7.479399 -9.304081 18.30049 -15.171146 1.5846716 9.764819 4.5499096 -11.3407755 5.6000953 -0.4572588 5.3298078 20.970623 9.818878 22.173218 -6.8546553 -21.168022 2.6453993 -9.320644 -0.5136187 6.219259 -2.6527956 31.685804 10.185925 -12.964878 -0.66803217 10.514415 14.382783 8.150674 -0.803958 -3.5287752 0.76730776 13.7923 14.531482 -3.7853143 -1.785186 -12.833047 1.9269022 -12.269277 0.010553226 0.72560394 -5.0605555 2.0979524 -8.462131 3.2942004 -1.3670425 8.056041 6.4159765 3.861063 7.1291246 2.6643698 6.9715214 2.0206273 1.340799 2.8961802 2.2201595 0.5549896 -1.6389308 6.316571 15.754394 5.2839766 -0.4712121 -2.6226711 0.93683493 -0.29751405 8.200689 2.8683043 -3.2535703 -8.654804 -4.249219 -6.291744 10.211213 -1.4676421 0.81660724 4.3970838 -6.7392993 -2.0714982 -1.2347796 -0.75043565 10.417642 -4.6172853 -11.124092 -11.4104395 3.0575514 5.4687653 4.6347566 0.43904394 2.687931 3.035746 1.7739263 -3.5273278 1.373695 11.882565 -0.90367705 -15.649339 -7.8367043 -4.5232043 -1.6499794 -2.399125 -2.218088 10.139598 2.8416908 2.7074254 -8.373212 -2.6043777 -4.6183386 4.4292006 4.1603484 -7.405858 8.842622 7.2883935 10.662447 0.62946814 -16.290863 -6.9482527 5.751677 -9.3608675 -5.030813 1.3940469 -1.3145176 1.9238045 -3.175674 8.155227 5.6299715 11.448124 -1.5205159 0.8682422 -0.9268 1.640013 0.95184207 16.29763 15.082413 -2.2979178 -7.1989856 8.235884 7.8139763 -0.79631215 -3.6905956 3.4318 1.5168893 10.227512 -9.872015 -7.1796064 -5.6877837 14.049999 4.3269067 4.7637644 -8.083631 20.282698 -2.9443853 3.4682767 -17.455208 -3.0703282 -5.035928 8.389177 4.3124285	Alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc is a branched amino trisaccharide consisting of 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been glycosylated by a alpha-L-fucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-D-GlcpNAc and an alpha-L-Fucp-(1->6)-D-GlcpNAc.
14039	-0.67480123 0.64667284 -0.67612255 -1.099935 0.09669994 -1.6606976 -0.31337807 0.61627537 0.008744739 0.9928671 0.9518182 -1.0152907 -0.2159487 -1.3332369 -0.22105566 -1.0862043 0.3098629 -1.3848877 -1.9780655 0.92613995 -0.43645227 -1.8069335 -0.9775962 -0.9486401 -0.1225136 -0.37510324 1.1511209 0.6450506 -0.09772419 -1.8224893 0.3892683 -0.5568474 0.6474855 1.4958707 0.7503147 1.2008693 -0.2870831 0.75306153 1.2647198 0.8392009 -0.0556266 1.2974434 -0.5714348 -0.27481464 -1.0375954 0.1382311 -0.09021915 0.65586144 -0.4565981 1.7816815 0.96680224 -0.08945505 0.74340147 0.9570322 1.1120967 -0.010518536 0.43804947 0.30742535 -0.40066192 -0.9786575 0.88082695 -0.2798867 1.5436381 0.094975054 -1.8968 1.3901622 1.3487265 0.8522744 -0.51833415 0.85732776 0.70159626 0.53840715 -2.8646212 -0.17513256 -1.1152723 -0.35505792 -1.7690094 -0.11810671 1.1277871 1.1044145 -1.8618907 -1.2174459 -1.3290302 1.517411 1.3969054 -1.2148845 -0.008708894 0.14921074 1.1775702 0.20944782 -1.0405599 0.2974779 -0.51111996 1.9402095 -0.63872737 -0.15012243 1.4124666 -0.5381399 -0.39825195 -0.20456763 1.382374 -0.0018351898 -1.0002038 -0.39648503 0.16076855 -0.72539747 -0.72510743 -0.3419413 0.089266516 1.0739082 -1.3523477 -0.06800061 -1.3688349 0.10851954 1.4016749 -1.1768501 0.7370869 1.4377891 0.38084942 1.6611395 0.10856649 -0.19528174 -0.29211804 -0.3029492 0.5802146 -0.87290347 2.56116 1.502435 -0.69837433 1.2580479 0.95406723 1.0818732 -2.1793506 2.6452453 1.3032165 -0.271756 -0.5759756 -0.26455557 3.5387359 1.5700411 0.1252729 -1.0584365 -0.3940313 1.1780906 1.80085 -2.42341 -0.99598217 2.0314934 -1.8376855 -0.3331192 0.32431713 0.021126658 -1.2637056 0.87166244 0.2003553 -0.29131064 1.7366362 0.5813715 1.8340104 -0.9985821 -2.1894786 -0.6933616 -1.2327896 -0.6748122 1.0364791 -1.2256907 2.1679456 1.5796138 -1.9162011 -0.35201806 0.33636385 0.98473686 1.5653689 0.41741365 0.17058094 -0.7419001 2.367178 2.3640833 -1.1481332 -1.4678683 0.112187594 -0.39681497 -0.8953958 0.44911653 0.5444203 0.6745211 -0.8965439 0.20080873 0.3794628 0.1522246 1.7026317 0.3629132 0.7389814 -0.40718198 -0.4826393 0.31243706 0.7853511 0.329731 0.8191003 -0.12922075 -1.0911932 -1.0595636 0.21121223 1.3395422 -0.6428426 -0.16078104 0.8619331 0.6230394 0.5888386 0.78363675 -0.08691074 0.49650854 0.1629532 0.028103784 0.6532616 1.0916178 -0.7488487 0.0355025 0.16902618 0.57210517 0.36040652 0.78265965 -1.5028954 0.73322105 -0.92555207 0.59916514 -0.046594985 0.39046437 -0.8390075 0.85027087 -0.7181481 0.87811923 -1.6252742 -0.3701931 0.4355753 1.5445224 0.21452625 -0.41508412 -0.6878275 -0.52997416 0.8923189 0.98004997 0.07897058 -0.4998389 -0.1755619 -0.7838018 0.65829384 -0.105554745 -0.49194247 0.28474566 0.8448465 0.37272635 0.47185728 0.81072867 -0.83819705 0.373417 0.75803715 -0.88158214 0.7225611 -0.31433445 -0.17599086 -1.4466532 -0.40278694 -0.016964857 0.18744063 0.029157922 0.37497386 1.9111756 1.4513355 -0.4921091 -0.3676815 0.089379095 1.1260412 1.4062862 0.937688 -0.7335167 -0.17234838 0.25698748 0.40817362 0.90071625 -1.4893329 0.24536651 0.79408705 0.10163571 1.1566424 -1.4035743 0.57127124 0.6153588 0.71206605 -0.4308458 2.4704409 -1.2155237 1.1394212 -0.7744407 -0.23249266 -2.6176205 -0.07584297 0.66139686 0.89172196 0.6167897	Acetohydrazide is a carbohydrazide that is hydrazine in which one of the hydrogens is replaced by an acetyl group. It has a role as a drug metabolite. It is a tautomer of an acetohydrazonic acid.
11271	-0.42180103 0.17018844 -0.7039286 -2.419078 -3.7050288 -2.149953 -0.18643694 -0.60924053 -1.2206217 0.3473356 1.885221 -3.6833723 0.35442823 1.3147206 -0.42556977 -0.9678325 -0.506386 -2.1459918 -3.3453472 1.2526414 -3.07052 -1.7740837 -0.894895 -1.5740312 -2.3227134 -1.2657617 0.37735915 4.3499227 -0.7268583 -2.1265225 1.1775945 -2.1641476 -2.0229976 2.7389328 3.7953808 1.9447907 -0.5379216 -0.0880304 -1.1545905 1.98044 0.403978 0.42600453 -0.47581625 -2.0717645 -1.9986745 -1.3931977 1.6085441 0.058221005 0.70880365 2.3654993 3.2965317 -0.06614074 0.15276805 1.2168634 0.72499025 0.64490664 1.7661598 -0.12568799 -0.13867788 -1.3597457 -0.8303522 -3.1412773 1.2826092 4.008152 -2.1309462 1.1469872 2.851826 2.202298 0.09963303 -0.40678576 -0.78833574 3.34188 -4.0219917 -1.6079274 -1.3678008 -1.1413888 -2.7435403 1.640842 0.7773271 3.4455032 -1.2759222 1.2930483 -1.305335 2.3475523 1.4584337 -2.419714 -0.2179873 -0.39919552 3.9015956 -0.8072926 -1.8885056 -0.64788234 -0.7553937 1.2519187 -0.81197226 3.068778 0.48904788 2.1018631 -1.5268545 0.056179047 0.71581125 -1.8525211 -0.2818231 -0.19275796 -0.6818189 -0.8299574 -2.311741 -0.42784673 -1.380427 0.87433374 -0.626839 -2.6977766 -2.8703775 -0.3443519 -0.25375772 -0.043210033 0.6952403 1.8115205 0.18408525 1.649684 -0.17051576 0.84815806 0.16935234 0.9022263 -0.5913178 -2.5068324 3.5980346 2.7536407 -0.062323656 -0.3011523 3.2804806 -0.5531727 -3.895972 0.9589098 0.036801912 -0.12392165 -0.9321773 1.550528 3.844975 0.88916516 -2.1246724 -0.27803835 -2.9479058 0.65300435 1.5680811 -4.7981944 -1.2607809 0.50620484 -0.6898571 -0.6366034 -1.9550242 -1.3652954 -3.6870446 2.3213947 2.0145774 -2.1215427 -0.44724008 1.0963571 0.7697202 -1.724899 -1.1498259 0.5838436 0.6039819 -2.639398 -1.5980761 -0.21445538 2.3470318 1.9112581 -1.5741575 -0.63451624 -0.9672022 3.5791368 -0.36648244 1.7019932 -1.6890047 -2.4067736 1.4707302 3.3614783 -2.7123048 -3.9982498 1.2046883 0.36704606 -1.1418309 1.6825416 0.55836225 0.61218166 -2.002861 2.4336605 -0.023825526 2.6241305 1.092683 2.5698326 1.0458442 -2.3516698 1.2692652 -2.0850368 2.18599 1.0391532 1.013073 0.9127166 -0.68441653 1.0947893 0.6667685 2.9926398 -1.4216446 -0.04300651 1.7998931 0.04958622 1.3603247 0.583547 0.70529526 -2.4114432 -1.7535942 -0.18869296 -0.41045928 1.2900896 -0.6388514 0.5133596 0.9824457 1.3535818 -0.70050365 -0.06590221 -1.4757355 0.45437366 -2.7365851 0.88064677 -0.42799836 1.7910739 -2.1205297 2.5040798 2.0944796 2.680181 -1.784576 -1.5424062 2.857087 -0.24621266 0.23720847 -0.7027456 -0.72924113 -1.5530796 -1.7626619 2.742633 1.5641223 -0.07891425 0.7025054 0.039469555 -1.1064243 0.30402723 -2.013181 -1.4089483 1.4266386 0.18591624 -0.19818267 0.15013918 -0.30672428 -0.2504395 0.2711231 0.85471886 0.84987086 1.829437 -0.0014375746 0.040747643 -1.0549108 0.60171056 0.23029807 1.9815556 1.0358928 0.35932305 0.7880143 -0.8237786 0.3901868 -2.7933934 -0.67301786 1.4573605 2.008739 -0.8396452 1.6815681 1.6192063 -0.025033955 -1.0190183 -3.2153103 1.2752378 -0.9467732 2.173966 1.9430453 0.20908368 -1.6170887 0.45440847 1.2190623 0.65952575 3.1901257 1.0357575 2.1170285 -3.8016589 -2.1091251 -4.0141525 -1.8486345 -0.06381325 0.19342765 1.080207	2,4-dimethyl-3-pentanone is a pentanone that is pentan-3-one substituted by methyl groups at positions 2 and 4 respectively. It has a role as a metabolite. It derives from a pentan-3-one.
16061131	4.3418646 9.795072 0.69642216 -5.679222 -3.077646 -6.0905395 -6.897333 1.2984188 -10.853519 7.7260265 12.597888 -6.3868046 4.9884014 3.7422857 2.9454982 -4.0325303 6.398097 5.527927 -13.527934 4.296192 -1.4151682 -2.8627717 0.21238315 -8.320115 -6.626443 4.9142976 4.1977196 11.784293 -5.1280875 -6.5890913 -0.43209907 -4.9509063 -4.2890797 4.915186 14.151076 8.02858 0.5415603 6.9893994 -0.016686797 5.103395 2.1040196 -7.0355873 -1.5013652 -0.4885844 -8.141233 3.7474716 -0.19145912 1.5971555 -3.2252922 3.2110252 8.021123 6.299232 6.3174057 5.9685407 1.3341147 -4.4342775 -2.7563164 1.8007667 1.2912958 -5.2990975 1.0401257 -8.907679 -0.87238294 10.693836 2.135352 0.692333 3.3360915 0.10788682 4.8137946 -10.263591 6.1543446 -1.0191692 -4.8773866 0.54259145 -0.97965634 3.2174728 -4.6457725 8.187727 4.363812 3.2039907 -3.4566512 1.2888589 2.9072583 11.082052 2.1125271 -1.7864047 -3.2599487 -1.612198 10.258084 -7.4987006 2.99884 2.2973597 8.152198 -2.4732163 -2.161861 1.0764166 -1.6338713 0.91099185 -0.38546926 2.9534237 4.5006647 -0.27855006 -6.112041 -2.1257133 -6.0536613 5.8708005 -2.7009168 2.20321 4.099158 6.070054 -5.0206604 -0.40679023 -11.5925255 -6.0863547 -1.5897645 1.7070059 -8.479745 8.533885 5.6832085 9.395375 12.435071 -0.14665556 4.3337135 2.0076694 9.487106 -17.438679 9.451686 12.890855 -6.1730742 9.28579 9.382978 -6.0717955 -4.5764194 1.7753061 8.248036 -5.792164 2.8436239 -0.09733535 11.954267 4.137265 -1.9366269 0.34846002 3.6460712 5.349204 8.400451 -14.839746 -4.001046 8.351712 -7.2387304 -1.8936261 -2.0486608 -3.294874 -11.000871 3.381563 -0.6569102 -0.16379891 -0.99744785 8.945268 13.519801 -3.069977 -10.46095 7.387937 0.2930348 -4.6972785 9.161257 1.0583165 2.8774781 9.844168 -2.5353563 4.773309 -1.3127104 8.538805 -0.5126573 3.569931 -1.499472 3.4541698 12.067026 3.307985 -5.437655 -4.275367 1.3655015 2.3249288 -6.9098134 -0.59593076 7.142837 2.758564 -5.346095 -2.415064 3.9328547 6.6465673 2.8576941 10.426811 1.9810368 -3.335641 4.374214 6.701064 7.770689 2.9987514 6.391839 2.377251 1.8695449 2.6820745 1.3628663 -1.0425683 3.4583356 -4.5355797 1.1858475 -6.6477942 4.702057 -3.2923539 -1.7177533 3.8598037 7.967919 -8.500545 5.217225 -3.897232 1.6838577 -7.6639643 5.741773 -4.200146 -3.2688198 9.497829 -5.404305 4.1057215 -14.747775 4.9708767 -8.616857 -0.46992046 -4.2063417 5.836977 5.288169 1.7879652 0.6609736 -5.0158367 3.765416 -1.4700466 7.6051593 -3.968011 -8.282895 -8.757446 -3.9551399 -1.684064 1.6605585 -3.720461 0.16981432 5.2118635 -3.8654344 0.063777834 -4.747132 11.021544 8.987537 2.5076175 -0.89158726 2.6233206 3.8826206 -6.4471602 10.446477 -0.8563721 -9.440521 -5.7000456 5.4238987 -5.3071795 -4.898675 -4.2650666 1.2644004 3.4256496 9.4585085 -3.4199855 8.300834 -2.5904112 -4.714617 -1.9522382 -0.47749317 2.0153708 -1.3117322 12.358148 -0.62001854 3.2384636 7.153725 -4.9656587 -8.045443 7.8333297 -2.9277637 3.6460202 7.2683954 7.21386 0.53912544 -3.5005538 7.762024 7.692204 4.793738 1.2943397 4.730265 -2.0112052 2.5725985 -0.5158059 1.1822648 2.0350711 1.9488231 1.3914523	15-HEPE is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid bearing an additional 15-hydroxy substituent. It has a role as a mouse metabolite. It is a HEPE and a hydroxy polyunsaturated fatty acid.
93408	-6.196558 9.282055 -11.921982 -2.6614764 3.837148 -17.86928 -15.638074 5.115964 -5.358627 8.564305 17.986692 -18.833641 -3.021789 17.762293 14.246477 -5.1571245 4.5461144 -1.4869703 -29.49299 10.2404995 -15.294421 -7.000017 4.1497765 -9.510495 1.3504685 -3.3456907 -3.6421025 12.024994 -9.207713 -9.418137 -6.488649 1.3050544 5.1587305 15.610425 -0.41486883 12.2162895 -1.2546606 9.088268 3.1805112 -4.645575 -3.9876611 1.81644 -0.032719687 -4.707987 -5.8089724 -1.7367661 19.449312 -13.327282 -4.5396686 13.280819 8.424521 5.2615147 13.072727 10.433964 -0.121702254 8.045825 -16.855783 -3.3531723 -12.480898 -4.7925305 4.414321 0.033712387 0.72332716 1.6401772 -11.697851 1.8370523 2.7296717 6.8076596 -4.242989 8.047861 6.761819 -2.2192242 -4.820728 0.12099609 -6.589325 -6.23141 -9.945909 15.533594 22.592049 20.750423 6.690542 -11.883611 -1.8011879 4.359556 -3.879127 -1.0598074 -5.1068645 3.5138497 14.294562 -3.1171875 -1.527019 -13.36554 -8.0915365 3.1701393 2.9051673 6.1533833 7.529795 -4.6083007 -9.7036495 6.3122997 -10.055493 -6.095836 -16.549599 0.29258314 9.78907 -1.3341416 -1.9638498 -5.922075 4.135311 2.1561363 -22.090433 -2.2191136 -6.410183 -10.740615 13.438172 -4.752103 8.23959 6.372337 -3.3240511 20.144548 11.17711 -6.3464212 -15.19212 -12.248376 19.047768 -5.915202 16.2508 6.8746076 -1.9315639 8.74911 10.171979 -2.8031843 -13.999311 7.873119 13.073469 2.329506 1.8562204 -15.980883 4.909451 11.009346 -12.086895 -5.6347914 -1.7061784 4.1399455 21.312527 -5.8022265 -10.771032 7.846008 -13.978072 -1.577597 21.085583 -13.867567 -14.768575 -1.413997 -4.35978 0.026363373 11.138368 -2.148637 -0.40988955 -10.208038 2.003126 -2.2756743 -16.076607 2.0442522 12.032065 -8.969456 21.053295 6.706786 -7.43176 -8.704779 4.5667057 -1.2711813 16.259754 -3.1533885 5.627809 -1.2190034 14.405949 2.424939 -9.4462 0.088431954 9.222045 5.6776915 -8.733966 -4.5912285 9.115113 3.4259355 -11.529822 9.179927 -0.42001233 -2.368128 20.891197 2.586475 3.3220572 1.9209812 -9.723116 -7.636216 8.52975 -3.4808302 -5.1892047 -7.25233 2.7972102 -27.366545 10.173271 8.072718 3.8533986 8.776257 -1.3546609 -1.573654 16.789532 8.991323 -11.051285 19.609085 5.943468 10.198098 12.416323 6.753891 -0.5987809 5.464315 -9.54908 -6.314087 -1.9349594 -24.090881 -12.667468 -3.5626874 -9.798712 -5.37291 15.3644905 -7.7449684 10.767242 -6.399063 5.23418 21.816557 3.2253969 -1.5179067 -5.437839 4.657042 -0.4129326 1.0940721 -0.98028004 -0.8174379 2.6831057 -15.483975 -5.844861 3.4753592 -6.5012546 -0.91751754 16.277815 -2.698043 -7.479477 3.292108 1.4657966 11.72979 12.028798 0.7753978 -14.060603 -1.6188923 6.6348195 -8.060023 4.7541175 -11.703589 3.5570297 -7.647336 -6.3075867 11.881428 -12.952865 -3.5945973 -4.248569 6.633888 1.4969168 14.766579 5.269931 -5.74192 1.5582203 23.791636 24.992989 -11.194541 8.125763 7.6897583 6.888734 -5.0799212 -17.573263 -17.012556 -5.988734 16.45268 16.239206 -11.178943 16.411777 -3.3716514 12.338546 -1.0999255 7.84853 -4.578472 14.320166 -8.417967 2.758845 -6.321929 2.6244211 8.207992 8.285165 4.215378	Procion orange MX-2R is a 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-2-yldiazenyl substituent at the 6-position. It has a role as a dye. It is an azo compound and a chloro-1,3,5-triazine.
77879312	1.3804668 4.0859 -2.165546 0.08383724 0.4554916 -5.9126353 -3.0546901 1.4918313 -0.08012455 3.4362044 0.38776863 -2.9144769 -1.68594 2.075288 -2.2502873 0.6487683 3.4829633 0.2545133 -4.5012503 4.6995625 -3.3898978 -1.9888026 -5.1664953 -4.394174 -1.3112739 1.6528475 0.65874 5.240984 -2.3641682 -2.094284 -0.7061503 -0.74069846 1.1423024 5.28948 3.9434545 1.0905008 -2.3112059 1.9939895 -1.3496413 2.250751 -1.8528261 1.0356693 3.0391002 2.629176 -3.8932922 -1.3086666 0.98423576 0.2630285 -1.0514582 1.9717432 2.04922 -1.3247099 2.077393 1.7938035 0.3996637 -0.35350108 1.179558 -0.2096936 -1.2412537 -2.8153136 0.043437384 -2.1058025 0.7862227 5.3821635 -3.1110854 -0.29395568 0.5776851 3.6177785 -1.2595264 0.95838237 0.097544335 3.148533 -2.40032 -1.0017502 0.39136294 -3.4978733 -3.5160851 3.5996585 2.6516232 3.4695396 -3.3479638 -1.9629942 -0.0145141035 5.473305 1.5409349 -3.3040495 0.1030718 0.83028424 5.773888 -3.9583685 -1.12198 1.4526561 -1.5909543 3.1243002 -4.3131223 0.7012756 -1.6978906 -1.7018257 -0.4770737 0.33746588 0.5206481 -0.83465564 -2.8610613 0.59943056 3.0694587 0.08582197 -1.5756694 -1.3681071 -2.9905665 5.330205 -1.9979165 -1.4844759 -0.9097159 -0.79457116 2.935236 -4.4634233 0.55787194 1.9998138 3.436443 2.9584136 0.5087377 1.118819 -4.14403 -0.83227265 2.8481562 -4.149351 8.031966 2.9637501 -1.9930049 2.9536655 4.3303924 0.557507 -3.7619283 5.3032265 6.1356654 0.05493231 2.3390667 3.1473973 4.6600685 4.9047403 -0.10743697 -0.6528514 1.155293 3.6578526 5.2814837 -1.7440145 -4.873106 7.9481764 -3.225045 1.5093669 2.7905698 0.37939304 -1.9866352 -0.3859453 -1.3580898 -0.20677538 5.2445207 2.4765594 3.620332 -2.7202032 -7.475522 -0.32892936 -5.8687043 -1.8447896 -1.911117 -4.4388356 9.2181635 3.8065162 -4.236115 -1.3906124 -0.92874455 0.2767643 3.778181 0.024695411 0.38199672 -1.5943341 4.300884 5.3377 -2.9028382 0.5730483 1.7346972 0.13547774 -3.6742446 -1.2092115 3.3105786 0.21215835 -0.26267746 -1.8493141 1.4586648 1.5089573 5.6881366 2.4083874 1.9403504 -1.7243369 -2.758067 3.611849 1.0578506 1.4153205 1.7852634 0.7072172 -0.40771478 -3.5759928 1.331414 3.6668282 1.3071518 2.2323933 1.689146 -1.5474114 0.9378966 1.4029887 1.4083385 0.26487768 0.74664944 -0.23489945 2.5074315 2.7084253 -1.7891253 -3.826168 -1.4792734 -0.91455114 1.2291231 -2.0343432 -1.4932775 1.5685971 -6.1626062 -2.9156713 -2.712214 -0.5791769 -2.415195 0.56643236 1.4411192 1.4343867 -0.4241773 0.46042854 -0.29333153 2.922803 3.6947558 0.94833875 -0.7153373 -1.0567217 -0.89870644 -2.9746382 -2.123228 1.1428249 0.3413695 -2.77844 2.6489875 0.2102054 -2.0025887 -1.8650155 5.6632724 1.8178821 -1.4211775 -0.17560293 -0.23459853 0.76354104 4.1073413 -6.2699656 -0.4454044 -0.54551363 0.04415235 -2.0191357 -3.5489237 -1.3040999 -1.5802568 -2.0695548 3.7467172 -0.37434542 4.311832 0.92342526 -1.0266551 0.44419634 2.1176023 3.2743852 4.7948546 0.8402983 -0.47140294 -4.009703 -3.0901754 -2.7458267 -3.1909804 -2.7986474 -0.16678758 0.12791124 2.3257115 -3.6078675 -2.1134634 1.1475987 3.3013506 0.7913356 3.5264754 -2.9939134 5.777303 -1.5638273 0.41957211 -6.4040084 1.5435722 -1.2365756 1.4324472 2.6521068	3-[(2-aminoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carring an additional (2-aminoethyl)sulfanyl substituent at position 3. An intermediate in the biosynthesis of carbapenem. It has a role as a bacterial metabolite. It is a beta-lactam, an aliphatic sulfide, a monocarboxylic acid, an organic heterobicyclic compound and a primary amino compound.
56927808	3.2798896 3.0825698 -0.8704297 -1.727616 -3.472857 -1.5662127 -3.1689682 -0.658495 0.8074669 4.4276667 4.4394484 -2.4912412 -0.8571136 8.092841 1.9152881 -0.2135871 8.65478 -0.2920515 -5.7759905 3.6584642 -1.8967727 -7.990953 -5.505107 0.6672801 -5.2067814 0.75168544 -0.09560139 8.33211 -0.115462005 -4.2023067 1.6030895 -0.17714125 -1.8454123 3.2436702 8.098009 0.91189003 0.047138184 3.4451199 -3.1315258 0.030509248 -3.4872355 1.7755165 8.4914875 -1.5256122 -0.4589124 -1.0012362 1.6357559 -1.554879 -2.184248 1.6142007 5.7652855 -3.9181612 3.539226 0.025401916 1.2277647 5.5917215 -2.0542307 4.1304026 -1.3558408 0.60568696 4.416456 -3.7476225 -2.4762125 8.9037 -2.9781587 -0.5856948 1.7810299 3.5381584 1.4014322 -3.6018684 -3.3999238 0.8138039 -4.839631 -1.5362566 2.0311158 -2.4206204 -1.7147706 6.836514 3.2151656 5.0472636 -3.178226 -0.6913038 1.2075092 5.3042192 1.404536 -3.870827 1.9323236 -4.5311775 6.439508 -2.5540063 1.8816874 0.25005615 -1.788917 0.8724751 -2.2412794 3.246168 -0.022372782 2.2133574 -3.7897198 -2.3293924 2.2762964 -6.4701533 -4.1070743 0.1003142 3.88377 2.8853471 -3.3806903 -5.7790275 -1.9984894 4.197252 -4.4637 2.699645 0.9298283 -1.0368729 4.50484 -3.1564302 0.1920433 -0.40111262 4.5436716 4.6976876 1.8874066 1.6379855 -1.4206707 -0.73917556 6.047187 -8.287503 6.1788063 1.6644093 -1.7304277 3.5474265 1.3907826 1.2830535 -6.3600783 1.5382636 6.172484 2.5379348 2.2553923 0.13889357 5.4897366 5.263371 -2.03607 0.38565862 -0.4791786 1.6271493 0.77467465 -3.6345654 -4.0952744 3.7533424 -2.8980918 -1.3135334 -2.4178398 -0.52415895 -4.9047694 1.4871949 3.556412 -1.6384039 2.405079 2.0103676 3.6725926 -2.6683578 -3.2323918 2.387993 -1.8567059 -0.5895779 -4.700936 0.1038259 5.451466 1.6978053 -4.169922 -2.9841077 0.92331886 4.1746025 0.51857173 -0.08524786 -2.5532699 -1.6679732 -0.83398336 3.1637757 -0.6274705 0.96737677 -1.6820436 2.0564098 -4.156235 -1.0503188 1.7976625 -1.8618987 -5.0650387 1.6068721 1.6479403 0.6890453 4.714732 2.6096022 1.9729235 -2.9718592 3.0876224 -0.21779293 3.5541236 -1.3331928 1.9280051 2.7286224 1.8328513 0.9829648 2.2953484 4.857174 2.18281 2.9567022 3.7247303 -0.4689302 3.0121524 3.7766106 1.0898826 0.4232785 -1.961248 -4.0046854 1.3892014 0.06925842 0.84193957 -2.1238632 -0.016961664 0.56504 2.4049537 -2.5249827 -2.161835 -0.03701447 -0.10762033 -4.2074757 -1.6355137 0.6129862 0.24029803 3.0934272 -0.6345703 0.7701303 3.3904529 -2.4778492 2.0836504 0.7619604 0.3028558 -0.5169653 -1.6980366 -5.7039227 -3.3320072 -0.76922894 -2.6676857 1.1623584 -2.7489061 -1.4224865 -1.3448108 3.5694723 -2.8100817 -3.4363334 1.1038836 0.84308594 -0.6551912 1.4870144 0.98189914 3.5530117 3.4998658 -2.651824 1.6161907 0.14039436 -5.097032 -0.055529907 -4.177082 -1.9317489 -3.5682883 -2.659071 1.8755912 -0.048041984 3.5431411 -0.7034221 -0.03231945 -1.3752052 -2.0432987 4.791471 2.5811834 -1.5677953 -0.43143648 2.69518 -1.2941468 -2.9217172 -7.5859356 -1.3760074 -1.1872507 2.367941 0.083959974 -3.8018887 -6.074636 -0.0068439543 4.9150085 2.8609672 2.3118174 -1.6629009 8.375111 2.4368362 -2.670172 -7.0402627 1.0546218 -2.5912004 0.56975836 4.418132	Pentalen-13-al is an enal that is pentalen-13-ol in which the primary hydroxy group hax been oxidised to the corresponding aldehyde. It is an enal and a sesquiterpenoid. It derives from a pentalenene.
126456518	4.2691774 6.0252986 3.385974 -11.878548 1.6184957 -7.573131 -4.782636 8.753692 -9.296849 6.0211573 9.260315 -12.840818 2.9712734 -5.0079637 -3.2963989 -7.8622146 -1.0932093 8.825591 -12.7044115 -1.1367301 -8.264623 -5.022486 0.64845896 -19.873411 -3.5538013 11.533839 1.5244229 14.132506 -9.1554 -9.49465 0.21489388 -8.895814 -1.8151256 9.397869 11.597295 8.818503 -6.887895 20.428614 -2.917954 12.779628 -3.5540326 -14.555444 -0.54554594 -4.136775 -16.322683 0.89684516 -4.074799 4.9340243 -2.1235294 9.30307 11.376321 5.8183613 9.406091 9.40097 7.149926 -11.022991 2.8493192 -3.2439532 0.35400498 -4.4336343 -2.618625 -16.331799 0.9867154 19.008875 8.99365 1.8651643 -0.382901 -2.6598864 7.074397 -4.631441 0.84112227 -1.7152419 -8.273413 8.241438 -4.6324368 0.9890903 -2.0326748 9.038137 2.6726213 2.3159745 -10.335226 -3.0976174 0.5441765 10.741842 3.5017715 -0.6086874 4.373496 5.3991094 17.14648 -9.328965 4.0290904 10.369386 9.098417 -1.9803827 -0.059487775 -1.6882471 2.5084324 -0.6296132 8.025981 10.095086 8.116717 6.6578817 -8.196932 -2.0523398 -14.7410555 8.633389 2.258957 0.69660264 5.525262 14.490947 -7.530461 7.8538823 -13.845769 -2.6996708 0.87584835 -0.206707 -2.4529066 5.9435163 9.87125 14.25716 18.907024 4.5713873 -7.6211395 -1.2576538 5.806504 -23.145823 11.536299 17.842108 1.1032494 9.975559 18.451902 -11.358108 -6.7531953 6.3352957 10.5758915 -4.369616 6.6315985 4.3816485 21.30082 -0.061453685 -10.180561 1.6846256 0.8137938 8.293901 15.850631 -23.468819 -6.899063 15.502131 -12.145248 2.2490535 2.999175 -0.27277273 -12.030185 3.9620373 -7.0574236 4.5667353 8.820727 15.322553 22.437904 -1.3113637 -17.204784 4.655626 -7.74655 -12.123213 11.258289 -0.037031956 7.99188 14.658651 -8.298069 11.622627 6.120047 13.220691 -3.0469072 3.2166667 -3.5278528 -1.5268073 20.283651 7.832042 -17.966747 -20.202713 3.8162892 2.4384403 -7.186565 2.9367769 11.107066 6.9160786 -4.873366 1.7370071 8.376471 14.36627 3.8445697 21.273207 -4.18246 -1.3076856 -1.8905668 2.46511 3.3531702 10.735122 7.7890654 2.42115 -10.872603 -0.75174445 5.6639824 5.997998 2.8003454 -11.570091 2.1453824 0.40418434 1.5399905 2.125493 -7.9174476 -0.6832862 7.851405 -14.877904 1.7706127 -3.1368914 -10.423278 -4.9409037 13.644179 -5.0826206 -5.4217606 10.373688 -9.348366 8.022785 -28.697632 4.226238 -7.740014 0.69445664 -10.92665 10.489247 1.5058749 3.1342955 -8.805921 -8.7279215 3.3119798 1.4846376 18.884125 -1.0788828 -6.7507825 0.8880279 -1.467323 -3.8797863 4.3787775 -3.9031372 4.5153403 4.468305 3.5492282 -2.6944246 -7.2637877 12.141636 10.801438 -1.692134 -2.7814972 3.2671924 2.7556136 -4.3685684 11.559447 -10.46424 -10.263268 -7.2835574 3.9364793 -9.264307 -1.0011702 -6.2618527 8.896764 1.5304043 1.1771975 -9.407304 12.476874 -5.306201 -8.529695 -6.1385636 4.1870465 5.545834 1.2087952 16.915417 -4.894613 -5.56059 10.05387 -7.4113555 -9.571 0.070160836 -5.030858 -4.0836606 13.169153 7.6808763 2.681226 -4.370475 9.724221 8.298054 13.978036 5.146922 9.096406 -1.2316457 5.200534 -11.706351 8.666398 0.034372985 6.19346 8.122704	13-[(9Z)-hexadecenoyloxy]octadecanoate is a mnocarboxylic acid anion that is the conjugate base of 13-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-[(9Z)-hexadecenoyloxy]octadecanoic acid.
5365872	0.8586843 0.4548968 -0.7382845 -6.188365 -6.4911976 -0.46810818 -2.474252 4.033348 -3.102219 9.0113735 5.0551343 -2.145806 5.9327693 4.560854 2.7999966 -4.400703 8.370679 -0.3655035 -10.009821 -4.730668 -0.2831465 -3.8343873 -2.6467128 -8.980246 -5.192951 -2.3552086 3.2503028 14.543862 -4.3457527 -4.009905 -1.5167965 0.35612708 2.0823815 3.304638 8.317872 3.8534029 1.533192 4.4281673 -0.34379458 0.743581 4.6816883 -3.7922733 0.8636819 -5.74491 -5.4981384 1.6243669 0.68502915 0.64672333 -0.8104374 4.44936 5.6295476 -2.7584965 7.959176 6.058809 4.159509 0.99329966 -2.518641 -1.0725763 -0.30382964 -5.7051034 4.8933544 -5.486472 0.81396115 10.89637 -1.9953451 2.1749573 2.8652785 -3.2530363 7.2408895 -0.7007836 3.9694996 3.7511744 -9.231207 3.434214 -1.9138454 1.579689 -5.50498 3.0067027 4.45662 -3.4070656 -5.2986746 1.7054195 -0.4601613 4.9388947 2.3182225 -0.67412806 1.3601203 -1.7447683 5.854413 -1.4592977 -1.6753185 2.7741275 7.432943 1.7531081 -0.030078143 -0.29146767 4.023714 0.7925379 3.5284579 0.12436545 3.7914464 -0.16158149 -4.3300514 -2.4399529 -4.6603723 4.3137465 -1.6376303 0.867418 5.457078 4.7007217 -3.3407671 0.83901906 -9.991296 -3.6761925 -4.580401 -3.2163427 -4.440523 2.6474717 4.873089 9.401358 5.750756 1.4072609 7.618853 2.1684453 0.29328883 -11.835471 5.7124925 6.197319 -2.3554223 7.772879 4.1873693 -4.0591054 -8.538601 4.2717896 6.5799985 -1.9049199 -1.3965836 3.9145198 14.284921 6.1013985 -7.881595 -0.55609405 0.16908869 6.724371 5.389458 -18.808836 -3.2731576 3.202099 -12.35144 2.2531884 -5.520508 -2.302387 -12.591993 8.109269 3.7895484 -1.6422696 1.962472 10.38155 13.04434 -4.4220634 -9.4115095 4.515945 -2.0939183 -8.188555 0.014024727 1.4176944 1.4828426 9.578318 -4.9491115 1.456714 3.2718697 9.288084 -1.8849411 2.4431062 -3.370582 -3.8006506 10.298371 7.3779664 -4.6272345 -3.11054 2.068207 -0.9143471 -5.0498943 -0.19922248 7.15802 1.243071 -6.015442 0.367401 0.62461966 1.5575672 2.0159414 9.606985 3.0256376 -3.299055 3.341091 3.904449 6.024308 -0.92267424 3.1945844 4.986671 -0.69822025 0.45875248 4.303673 3.2214484 -3.2201319 -2.8083038 1.4059937 -5.0498962 2.7125235 -0.63996977 -3.522422 4.3544006 0.34796533 -7.232282 3.8518887 -0.8869828 2.1068046 -1.2227868 7.086072 -0.29171497 0.745944 7.5991025 -5.0689898 4.03789 -11.813009 4.1586304 -3.8251498 2.6309147 0.3251052 2.7009985 1.1266954 1.8365971 -0.9074808 -5.2518206 2.8327062 1.0093318 3.69484 -4.4765773 -4.1600866 -7.712679 -0.80618817 3.7135086 1.8472404 -4.4925933 -1.7454927 4.71801 -0.37721434 -0.70330405 -4.3020973 6.382722 2.4967122 2.311649 1.7531857 2.2963006 1.1163841 -2.9721751 4.685226 -5.5258117 -2.510288 -1.4375023 -1.8853484 -5.361124 -4.965088 -2.5940804 -1.1711404 5.252712 4.8843894 2.3621886 4.5625935 -1.10064 -4.666154 -3.2617397 2.689429 4.291046 0.42343485 3.5445967 -1.7770267 4.0984306 3.304934 -1.7111127 -12.170534 7.157699 -7.995708 -1.8706961 4.288844 -1.6329587 -3.0663135 -2.7916806 9.132371 7.782831 7.307952 3.5314186 6.7051234 1.5984757 -1.351094 -5.779638 2.3640041 5.960576 2.35741 1.8085206	Geranyllinalool is a diterpenoid that is linalool in which one of the terminal methyl hydrogens is substituted by a geranyl group (the 6E,10E-geoisomer) It has a role as a metabolite, a fragrance and an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor. It is a tertiary alcohol and a diterpenoid.
71464644	0.53855616 1.3720161 1.9573016 -2.5847316 -3.0696154 -4.7201357 -0.13070545 0.65210867 -1.9266521 1.6621581 3.8627727 -2.888636 0.50692177 -1.2271317 -1.4925325 -1.9168599 -3.1581693 -0.4106243 -2.5479891 1.4427956 -5.760426 -3.7365448 -3.4878354 -3.6393712 -1.4414032 2.8839028 1.3317777 1.7878795 -0.46828163 -4.0489693 -1.8009918 -4.9147453 -0.41829965 3.3058028 2.9062898 0.7100049 -1.4807057 2.0330641 1.103994 5.3288 -2.100863 -2.7051294 0.39064685 1.0342543 -2.0493677 1.2406007 1.3610364 -0.024900965 -2.59987 1.5347909 5.444135 -0.5035392 1.5357335 2.522596 3.0852334 0.12039029 2.541914 -0.52919173 -1.9825926 0.19194877 -0.36357626 -1.3732374 0.69285554 2.3425105 -2.416478 1.6724277 1.8819904 0.10895945 0.41618472 -0.8574876 1.2186086 2.9571385 -3.0427132 -2.2940376 -3.262585 -0.5777278 -2.7635117 -1.7117252 -1.3553578 2.7266562 -2.4679995 -2.3281531 -0.9678775 1.9168419 1.293537 -2.6333559 -0.9437931 3.344211 -0.7866552 2.7468605 -1.3361955 0.70166194 -1.3729212 1.1914054 -2.9620633 2.1265318 0.5091443 -0.8510237 -2.025323 -0.71990347 1.8416951 -0.094429865 -1.2368128 -1.5365641 -1.4779712 -1.9050237 -0.25869554 -1.0171459 -1.0375153 1.7877518 -0.76302 -2.8492532 -2.1818702 0.88877976 2.145831 -0.42619303 1.6945823 -0.35388666 3.0817807 0.8212627 2.2749987 -0.91365707 -1.861116 -1.4088445 0.0921694 -2.212314 4.5591803 4.439337 0.10960582 -0.8311259 3.482843 -0.031087264 -3.166639 2.0212796 1.2809241 0.9545965 0.6765409 -0.9594052 4.8998537 -0.8151586 -0.15743539 -0.51613563 1.0995829 4.1631274 4.5853806 -2.2323396 0.78865194 2.4038286 0.46203235 0.7478473 -1.0123504 1.3459945 -4.0572433 -1.2240044 1.5536101 -0.44470182 2.3758235 0.76877004 1.0971515 -0.4112216 -3.9352605 1.8624597 -0.046325788 -3.454343 0.29951394 -5.328501 3.2403185 2.2306514 -3.3317916 2.1444972 -0.925501 2.4402378 -0.06181103 0.21656413 1.007426 -1.4850835 3.770699 2.6866705 -0.38781273 -5.5147505 4.0714593 0.27141982 -2.0211074 1.0588837 0.4825609 -0.9565601 -3.4186428 0.9807058 2.1023145 2.797101 4.0027876 4.9490957 0.6696995 -1.5509768 -3.4306588 0.7770049 0.52175653 0.90338653 1.2099905 -1.4339409 -3.2118552 0.11090098 1.4067076 2.8622706 -1.1669034 -0.59806865 2.1210327 0.36994877 2.1523204 1.7696514 -0.841964 -0.7429581 -0.20087644 0.8643382 2.809051 1.359933 -3.70507 -0.29622695 1.074477 1.3815721 0.90650135 0.8468158 -1.5588722 0.9034401 -5.295868 -0.5434705 0.10877155 -0.8880573 -3.1734002 2.100957 0.16025092 3.565684 -2.4874377 -1.0311595 2.763309 -0.84210443 2.063215 -1.0344212 0.7437353 1.2290596 3.0856743 0.36871898 -0.74316096 -1.3752313 0.7966307 -2.7903857 0.09947175 1.6409868 -3.1063974 0.55379176 2.921563 1.8250308 0.18430345 2.916302 -0.9382469 0.3423926 2.572619 -3.6008935 1.6161513 -0.50260466 1.9086716 -1.2123475 -0.3944909 -1.1869578 -0.12545548 1.8980906 2.214754 0.2763296 5.1024165 -0.761282 -0.85781777 0.28482547 3.136312 4.636739 4.325624 -1.848623 2.8783624 -0.36511713 -2.9452138 -2.702518 -1.4529519 -1.4032519 -3.394089 0.31925595 3.9855661 0.036380675 -0.20538777 0.75390214 1.5084798 0.2725019 7.378542 1.0382607 2.0632324 -4.0711575 -0.97277206 -2.8727746 -1.9868988 0.38841256 4.132999 0.03868167	3-methylthioaspartate(1-) is an alpha-amino-acid anion obtained by deprotonation of the two carboxy groups and protonation of the amino group of 3-methylthioaspartic acid. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a 3-methylthioaspartic acid.
20843321	-3.5678363 5.0053062 -0.0019643456 -0.5721951 1.315945 -14.440813 -3.9420748 1.7535613 3.4022925 6.063249 3.883632 -8.949254 -3.4933012 11.170797 7.3620334 -4.6339703 4.1095476 -3.813268 -20.453596 10.4108 -7.5117774 -7.008516 -5.9133186 -7.8867593 -3.4629033 -0.15329175 0.013686329 8.3915415 -5.5989428 -7.1059914 -3.3955598 -1.906568 2.8786926 7.7475724 7.0966706 3.0560184 -3.576283 8.684254 -0.38915613 0.07772685 -5.662139 2.797909 1.9589274 3.612427 -5.402543 -1.8809938 6.9971414 -1.0531132 -2.5612566 11.603905 7.3777285 -0.8391823 9.74712 4.5964355 5.6113787 0.09618976 -7.014046 0.24988855 -5.2391114 -2.9312472 2.6070242 -6.065724 -0.39991653 4.100359 -6.401256 0.76232326 -0.5319459 1.5744277 -1.6885338 -0.3383543 1.4299858 2.1295943 -5.082354 1.5253837 -2.1536887 -4.9188347 -12.687425 9.5443735 4.195244 8.172668 -1.4797624 -6.640606 -1.7497885 3.4951766 -1.1602969 -1.1994663 3.739227 2.3147357 8.186204 -2.1302912 -1.3769903 -1.880857 -1.1929402 3.686505 0.9350873 -0.9283118 6.534407 -0.18277039 -3.62352 -0.51694095 -1.3606033 0.4770865 -11.179746 -0.14662227 6.8646483 1.5145769 1.4107395 -3.436813 2.9356625 4.3530746 -8.035473 0.92041814 -1.7897522 -3.4162776 8.896978 -5.1817565 2.7105231 2.924108 4.716846 9.654655 7.8511815 0.060398754 -9.351848 -4.685169 8.585008 -12.195122 11.518656 5.333549 -3.4530888 7.1353745 5.4275837 1.011003 -7.9989834 10.595591 11.446728 1.7184416 2.8193357 -5.6253376 7.4070163 9.87553 -8.4058275 1.4020236 1.4786706 3.3842537 21.253736 -4.913354 -5.630884 9.1698 -9.780033 2.441817 11.2424 -3.5184073 -9.697397 1.3817675 -0.63180745 4.4317484 8.823936 4.35335 11.444364 -5.4616375 -11.63128 -0.08633404 -9.147593 -0.61303395 6.0259547 -5.0530925 19.97304 6.2633824 -7.1051846 -1.4321505 5.4563003 5.663444 9.327299 -1.4253556 0.7133531 0.023912147 11.660906 8.927539 -3.6852717 -2.952242 1.6028818 4.0539546 -5.1452 -1.7816645 3.9621596 -0.30702516 -3.1788352 -1.9661604 1.8680995 0.3387787 9.373975 2.8403783 1.6360247 2.123142 -4.939073 2.1714902 1.6481299 0.663844 0.5925189 -1.1075566 -1.0039618 -10.308194 6.080252 8.101854 3.5974278 1.2742373 -0.75141466 -2.1075733 6.3313355 6.5795393 -1.7785246 3.5003886 -3.1156266 0.61640644 0.41529387 6.118462 -4.0083766 2.5861576 1.4819508 -7.2884974 -1.7619421 -6.051458 -3.8002377 3.3235066 -8.851809 -5.186864 0.221309 0.25920552 3.8624847 0.35740435 3.8759775 8.179354 2.5561783 1.4555527 -3.791501 -0.5173865 4.9631786 -0.0054534525 -7.545348 -3.550635 1.2839633 -7.83896 -2.190901 -2.3136837 2.5584466 0.99544597 6.2154183 -6.0029464 -4.447622 1.5456123 1.9167346 7.2859426 1.4525645 0.73696506 -1.3972893 3.8614497 2.5423546 -11.926964 -3.1514432 -3.367716 -2.0578592 -6.4216585 -3.5020611 1.0944874 -3.8790784 -4.829092 1.60623 5.251729 4.784665 4.9899354 1.4998555 -3.3002334 1.9875929 12.321876 16.04762 1.6597311 3.3711526 -1.0955516 3.478631 -1.5456781 -7.003802 -7.198168 -6.945972 5.236259 11.317571 -8.422913 4.204424 -1.9892387 11.307043 3.7028446 8.591999 -3.2275937 14.292488 -3.985541 3.1000197 -7.9472733 -0.43065667 1.377085 8.224258 4.5232005	Neoglucobrassicin(1-) is an indolylmethylglucosinolate that is the conjugate base of neoglucobrassicin, obtained by deprotonation of the sulfo group. It is a conjugate base of a neoglucobrassicin.
70678796	1.0211773 19.034983 0.08687891 -18.955496 -7.1349025 -32.108997 -3.5428417 11.4766245 7.9760485 22.411184 14.621094 -17.665783 1.8676578 19.43015 15.353964 -18.421446 18.132626 -6.4312925 -58.61988 2.2443125 -7.0762167 -29.878178 -23.677872 -25.910448 -22.633846 0.8773534 7.4485846 44.440144 -9.872735 -20.99563 -1.6277127 -0.89327 9.457463 15.978853 45.1809 9.474393 -5.285898 23.947794 1.772663 -2.0128407 -2.5085325 -2.8169875 -4.7085853 -17.577785 -24.231127 8.565072 -0.16281617 11.329893 -3.1055284 34.422626 26.741512 -12.877775 30.978848 20.625647 32.368626 -7.559546 -12.72629 3.8191113 -9.808464 -18.64554 15.980145 -23.757534 4.4053197 33.97573 -16.17357 7.785736 10.394477 -3.155287 19.253613 -10.196723 12.180851 16.093254 -39.518307 13.355817 -5.524481 -4.526316 -36.28374 21.432886 7.9642124 -7.530282 -24.301561 -8.063609 -12.181809 12.314256 8.573136 -1.5191453 16.603369 -2.276756 24.834465 -11.515594 -4.674504 6.7809396 22.115501 4.7705846 -3.8048444 -6.9538326 25.399343 3.0847003 12.915283 -7.780055 20.985262 -0.54082024 -33.1226 -10.488004 -0.21711066 15.826328 -1.508372 -2.596741 16.292734 17.838486 -19.15378 12.7903185 -19.764402 -6.0956798 12.034637 -19.782167 -16.398178 12.237724 26.283535 35.3282 33.607918 8.02381 1.0666903 6.326173 10.949134 -59.429 40.665512 30.572819 -19.797625 31.114302 13.695468 -0.7674182 -35.721653 32.96949 48.87036 -0.22390665 7.834175 4.424025 58.533665 37.948692 -25.8288 0.45327723 0.59376985 20.687336 40.932457 -59.91116 -15.633406 29.794434 -49.11558 8.692592 1.0698838 4.4411116 -47.8403 18.588318 7.256074 4.6054235 36.998535 41.59758 59.673283 -20.919998 -53.152233 11.535715 -19.19962 -20.291506 14.112029 -5.9228377 39.99122 31.719093 -28.987429 4.718316 21.136223 38.571636 6.7293983 5.0867157 -18.203487 -7.3031836 42.81583 32.826027 -14.007396 -13.906809 -13.947896 3.441256 -28.97253 -2.6619205 22.373596 2.3399234 -4.8283877 -9.247855 4.447018 2.5596647 9.035269 37.858032 13.760823 -1.9765226 3.4732556 13.649771 18.623718 1.55646 4.9245543 13.018401 -3.1230912 -0.5877845 20.140615 29.340769 5.9889417 -5.1951466 1.3437979 -7.812793 7.672034 13.973569 -11.280027 5.752454 -9.413897 -25.439716 2.3468754 3.6091924 4.949337 0.16610855 26.972525 -12.340597 -5.9932003 16.982977 -15.645189 21.864243 -33.395298 0.25888908 -21.503214 8.972066 5.904464 10.452084 3.9738402 10.160492 -6.753027 -11.462447 3.6336064 3.8991334 25.11924 -14.817486 -27.298851 -26.54606 -8.055905 7.0242867 -0.79701084 -11.613907 7.560996 11.312259 0.2292069 -9.627672 -9.645639 16.101635 11.671709 1.6283405 -5.5077114 10.231114 13.520667 5.093502 11.320887 -33.798267 -15.818998 -0.56049037 -14.47507 -30.49581 -7.354553 -1.3182247 6.1647468 10.257172 18.943222 12.276384 21.208958 -8.516645 -10.351211 -4.048378 12.219982 3.85368 20.851097 35.628616 -4.2378955 -9.2994585 17.802605 7.7758455 -20.086136 15.870473 -15.15616 -4.9025507 26.005222 -15.268787 -9.775617 -11.814635 38.289944 20.675098 22.447086 -0.06968461 32.344875 3.2508152 4.303807 -29.91779 0.5807376 6.766203 16.087137 10.193674	Alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol is a polyprenyl glycosyl phosphate consisting of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of an alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-).
44558869	-4.745925 9.909565 1.6192521 -4.965005 -5.925417 -21.725222 1.3187369 -0.13111575 7.225137 3.6864698 4.0383754 -7.9390664 -6.624373 1.792234 1.1024873 0.027399719 4.3942933 -8.284967 -25.414322 13.675146 -8.925661 -21.22693 -11.875825 -7.918947 -7.64899 3.2945306 6.0994115 9.435475 0.5047365 -10.731277 4.6810493 -7.734679 1.2847133 12.258382 15.631442 5.0674057 -6.0238876 11.738919 0.27771276 3.5968843 -10.525065 7.706818 0.5933014 -2.0067055 -7.4207506 -0.97337735 -0.80846757 7.740715 -5.9767365 19.535027 12.225659 -1.3701472 8.300951 5.4641848 13.832712 2.076438 0.43277612 13.7685175 -2.7781637 -4.9687777 6.542131 -10.414086 6.539209 13.085034 -10.432706 1.6911412 11.252978 4.2896395 0.5098344 -5.1145616 1.8250877 7.3997602 -16.832567 1.0191889 -2.4095955 -4.3701735 -16.62702 10.12234 2.0978212 7.459157 -14.776591 -9.1815815 -5.58156 6.6119394 8.390097 -9.169714 6.7998323 4.667915 13.716364 -0.9594711 -2.523166 -2.0174015 -0.41069105 9.127194 -3.4727921 4.97364 9.042361 0.9292586 -5.095915 -4.1790805 12.825366 -1.9327774 -14.514336 -5.5712056 6.1421328 -0.88726264 -7.3226376 2.4916925 -0.89485264 8.502972 -7.7650337 -0.8178741 -2.9313745 -0.15323827 14.786999 -9.125986 -3.2469025 9.2383175 10.454324 9.087513 5.3667717 3.751738 -12.275946 -3.7194753 8.748166 -16.628185 18.184637 15.346003 -11.87286 8.005181 3.5014913 8.904846 -19.940565 16.893026 22.968363 -0.23330992 0.58441466 -2.004219 26.199038 11.578182 -5.951685 -2.2588472 0.48007482 8.124979 23.15719 -17.75395 -7.623616 17.545797 -10.188374 0.69826615 3.279652 4.984849 -15.931084 6.8978305 5.487455 4.9987407 20.091604 12.253153 19.730324 -6.6582875 -19.579596 -1.8260067 -10.447125 -3.8279884 3.061998 -5.736983 28.011206 8.847962 -13.361785 1.1587515 5.5937247 12.216587 10.860708 -1.8041826 -4.955967 -0.45862973 23.888533 19.630598 -7.906286 -7.825234 -6.5640683 -2.2883492 -13.686847 5.1996317 5.4272704 1.6272709 -1.3383466 -3.9351904 7.5475683 2.69911 11.785328 8.391947 6.2013526 -0.03788431 2.358076 6.625126 7.9112816 3.632139 4.337078 -0.09173171 -3.6400263 1.1902596 6.7877116 12.948019 5.2857013 -1.7721361 3.4313304 -1.460791 2.954046 6.594894 6.7675543 -3.2697933 -6.2745695 -0.60154784 -0.6172162 9.264053 -6.5864234 -1.6261882 9.432101 -2.0333982 -0.6415292 3.4722335 -5.790948 12.25694 -12.68952 -5.720046 -10.641909 8.662252 -3.0283618 10.414725 1.2768832 5.7129354 -2.523991 -1.6697552 2.7590485 -0.18961489 7.9953537 0.71087885 -15.371907 -10.019347 -0.35652098 1.5282143 -0.6131554 -3.7069 9.171287 -1.9025493 -1.940637 -6.076245 -6.6962 -1.228611 8.623792 4.7575345 -4.752762 8.275372 2.448856 6.136464 3.6675143 -12.171103 -3.0383234 4.743384 -4.8989735 -8.000282 1.5540082 -1.3334364 2.9770832 -1.832614 8.801745 5.4947414 12.428027 -7.339203 1.3815306 0.73392206 -0.507184 2.9745822 16.321012 12.946812 -3.5966613 -6.71811 4.5589695 5.0587993 -4.1070824 0.5184995 3.7813993 3.3048785 12.046526 -8.429717 -5.9944243 -0.24976355 11.638973 1.3837979 12.950663 -12.485795 20.93843 -8.431034 -0.44317275 -22.040565 -5.3936305 -3.9203682 10.518896 7.3193254	O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-threonine is a non-proteinogenic L-alpha-amino acid that is N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine. It is a non-proteinogenic L-alpha-amino acid and a L-threonine derivative.
70678736	-4.6494565 9.18373 1.0420996 0.3520363 -0.1496949 -33.674274 3.1557224 0.95498544 16.254036 6.2161374 1.8885403 -8.055242 -13.282139 7.7386456 9.312684 -6.1968045 4.756191 -10.7446575 -32.787254 17.669525 -12.466568 -20.078602 -12.9322815 -9.160441 -10.559559 1.2162341 2.5271964 9.623474 -3.383809 -5.8119383 -0.6941337 -0.861521 4.241028 16.359388 19.923164 4.4252553 -7.347508 15.062131 2.7251103 0.12169657 -14.104292 8.320077 -0.23653015 3.4248974 -7.0314264 -0.87060994 1.6181194 4.954678 -5.1001925 28.914587 9.703402 -0.68225205 15.4420185 6.526611 18.416788 5.048638 -9.619987 13.598933 -6.067579 -4.607024 8.834947 -9.765577 0.39154735 7.9434566 -14.742276 2.603934 7.7372694 6.372329 2.3295772 -7.0408983 4.1814127 4.14742 -12.949668 4.064685 -1.8931137 -12.74037 -26.757486 18.005041 4.074345 10.029033 -10.4127 -13.039556 -7.0870504 7.1511955 7.396621 -5.976703 3.7382398 6.3925977 11.095244 -3.1647923 -2.012167 -1.5843933 -5.324227 9.011374 -2.9146755 -6.0592065 16.254835 -0.92503357 -0.8201152 -4.033008 7.0527368 -1.5806147 -20.412457 1.0008612 11.954892 4.8048058 -6.089928 -3.6273324 2.0400891 6.234035 -16.312159 7.204836 5.096863 -3.3668067 16.920456 -11.105298 -2.910276 10.849316 11.658581 15.74152 13.78075 4.043758 -15.530307 -11.83681 12.045969 -23.967897 25.786386 9.358255 -16.832556 11.0486555 1.6010451 3.4505959 -15.1886015 23.538984 27.332962 5.5740147 10.457561 -5.436957 21.462557 17.85631 -11.686817 -2.1126938 3.621695 4.343051 32.499767 -11.379888 -12.355371 21.457674 -13.618805 1.5975741 13.317418 0.43469983 -6.06677 0.52967584 1.4480218 9.151159 25.112732 9.424674 25.046682 -5.075319 -25.316238 1.6386039 -13.7317095 3.2274091 5.9017773 -5.896408 38.903374 10.139076 -18.753595 -3.2687569 14.66612 15.706589 13.013782 -1.2376542 -4.564792 2.569635 21.458998 20.37506 -5.345626 -2.6835105 -12.532298 7.904488 -16.687782 0.8328671 3.655217 -0.32568946 2.3168945 -9.454505 5.9141097 -0.7470912 12.599592 9.440607 8.675799 10.770642 0.84748906 4.8758264 8.589175 2.623988 1.0168632 0.6769241 -4.368231 -7.116681 11.126938 20.985912 7.1422 2.6011162 -0.71328986 2.9100862 1.5612235 14.048959 -0.4191262 -3.6299393 -10.824038 -3.8976538 -1.3785588 11.133174 -3.4703257 -4.6312857 4.0856886 -7.38113 -6.547711 -1.4896914 -6.915872 13.072386 -5.315809 -15.252687 -11.804552 9.208823 6.6365232 7.8782544 0.8319924 9.861063 2.8279164 3.0768175 -2.6069024 3.1378856 15.876709 -0.9263699 -21.39998 -8.877413 -4.244158 -2.4590082 -2.500745 -0.27562606 6.842872 1.2052852 7.512631 -11.3759775 -6.367822 -5.561293 5.1801763 6.2485123 -7.7057657 8.087381 4.023668 11.132304 1.9461495 -20.149609 -5.803585 5.0814357 -7.544448 -8.642373 4.732768 -0.15294386 0.57566226 -8.40789 8.811232 8.549769 11.629635 0.042694412 0.9492672 -0.9605763 2.8642397 7.523456 22.407005 15.617523 -2.9458985 -10.363953 10.699118 5.818523 -3.7981029 -4.460653 3.831622 4.3919945 16.577797 -15.219669 -3.371062 -5.327823 19.02881 5.2025146 13.394927 -14.048421 24.742804 -4.6511 2.6118987 -20.600185 -4.839446 -7.4954295 15.529216 5.6451077	Beta-D-GlcA2S-(1->4)-alpha-D-GlcNAc6S-(1->4)-D-GlcA is a linear trisaccharide derivative that consists of 2-sulfated beta-D-glucuronic acid, 6-sulfated N-acetyl-alpha-D-glucosamine and beta-D-glucuronic acid units connected in sequence by (1->4)-linkages. An intermediate glycan involved in the degradation of heparan sulfate. It is a carbohydrate acid derivative, an oligosaccharide sulfate and an amino trisaccharide.
6575	0.53704137 1.6671605 -0.60940504 -0.6895589 -0.62748146 -0.9119936 -2.870079 -1.5613396 -1.5725632 -0.33838677 2.97604 0.051246762 1.0331559 -0.9828583 -0.13624433 0.74256736 1.8836837 0.02841958 -3.3537035 1.3206887 -0.6017441 -0.7474846 0.601482 -1.7328936 -1.5317371 -0.22650327 -0.4540837 2.9835777 1.233426 -0.62159854 -1.8859609 -0.9618865 2.1945667 2.360991 0.9654215 1.8902748 1.1024696 0.66395247 1.9035504 0.50060093 -1.4957416 -1.9074788 0.55255485 -2.1739557 -0.3328318 -0.60378194 0.281252 -3.0659506 -1.5326853 -1.2576725 1.8930006 0.6971199 2.054948 1.003608 1.6072507 3.101992 -2.059692 -0.7363086 -1.0653601 -0.6442444 0.65424347 -0.5212623 -0.0035883859 2.7297845 -0.3201054 1.2098507 1.1674415 0.7105696 0.6486576 0.36513752 1.285718 3.7936218 -1.2796025 -0.88533914 -1.5560127 0.19982997 0.24316326 0.5920298 1.9630246 1.5856838 0.61987144 -0.49760476 -0.005490221 0.52695084 0.37439165 -2.1762292 -0.90134364 1.2910674 2.3429832 0.50451034 0.051963508 -0.7297911 0.7535751 1.3194785 -2.004341 0.8382417 -0.94883233 0.018836461 -1.5587485 0.23338127 3.9388297 -0.6064146 -1.5818837 -1.7947133 -0.70750004 0.84075093 -0.03870681 0.569054 -0.20884913 2.5180228 0.11994131 -1.5940777 -1.077894 -1.345456 -1.4390967 0.19708931 -0.46920782 1.2572577 -0.88932484 -0.046138298 1.3869891 -3.473565 0.1583421 -0.4840934 0.22210082 -1.3410082 1.9057157 0.43154523 0.082718946 0.31738177 0.7681269 -2.1840825 -2.8305216 3.4700043 1.446008 1.4593194 0.06891041 -0.44415188 1.7968348 -0.8222672 1.4775484 0.3644737 0.45422372 -0.17648378 0.65909684 -4.290973 -1.3776573 1.6723274 -0.3782952 -0.705324 -1.1583016 -0.32313433 -0.013638392 0.11318312 1.6514611 0.34907722 1.4669263 0.095495 -1.3637618 -0.2547254 -0.89432883 0.03377171 0.022819616 -0.6132835 -0.8147606 -1.2516903 3.829576 1.6806982 -1.8798356 -0.02817737 -1.9144028 0.43592831 1.3798331 -0.7709011 1.2380159 -2.1205716 1.3311106 -2.562075 -0.09655058 -0.008995388 1.2593299 0.14140825 -1.4015732 -1.4085644 1.0960215 0.9887641 -3.8478868 0.6499007 0.23862879 -0.2856531 2.5382848 1.2330216 0.7453337 -0.9908236 -0.749625 -0.12865548 2.900886 -2.4548748 -0.016246134 0.24534827 -0.11523367 -0.45242393 0.7944485 0.15138553 0.433139 -0.78242654 -0.1437653 -0.4784135 1.145967 -0.8976773 -2.6013172 1.8658172 2.2200713 -1.2613738 2.8046532 -0.89366835 -1.197552 -0.6793725 0.5084277 1.8701179 1.9353733 -0.34540716 -1.6093767 0.31060708 -0.7300578 0.9377937 0.358387 -3.086187 1.3709426 -0.15581971 2.3131654 1.7231505 0.6984982 -0.15981579 0.10899109 0.8376307 0.6307569 -0.7421545 -2.369263 1.3080409 -0.1806454 -0.1494804 0.039270613 1.6531044 -2.1814346 -0.9859533 0.98451084 0.7404137 -2.3867996 -0.5535291 -0.13701391 0.65972596 0.46383247 -0.95700955 -0.7318449 -0.81287587 1.3784643 0.934836 1.1367137 -0.8556942 -0.0358309 0.016911544 0.99459827 -0.62561905 -0.82250863 -1.1149056 0.8783539 0.6889794 0.17826137 -0.7639726 -0.30557498 -0.9628265 2.0831995 2.0426037 1.3640547 -1.3427687 -0.23172711 1.6776727 -1.7650464 -0.051812816 -2.9755988 0.024527885 -1.5233248 0.41196802 -1.2531352 2.1826143 0.15252733 -1.3137642 -1.022465 -0.5198882 1.1248094 2.0763984 -1.5079578 -1.0977162 2.3606312 1.1430995 1.3229569 3.5102162 0.6813468 -0.014870303	Trichloroethene is a member of the class of chloroethenes that is ethene substituted by chloro groups at positions 1, 1 and 2. It has a role as an inhalation anaesthetic and a mouse metabolite.
70697887	3.0336764 7.563905 -0.58810246 -6.1073065 -4.844605 -10.895871 -8.832511 3.714262 2.65811 7.806541 11.775184 -8.844895 -0.53934354 11.574828 5.2434745 -4.0444994 14.003396 -0.32197112 -18.358713 5.479975 -4.688155 -14.128907 -5.1015844 -3.6037395 -7.754279 -0.45421037 -1.0520614 18.168457 -2.85476 -10.745091 2.1700172 -3.2691948 -0.18824941 9.066831 11.4648285 2.6715324 0.3132118 8.953275 0.83451647 -1.5492808 -6.819207 7.2480116 8.829788 -10.181912 -4.081157 -4.970236 4.6901407 -0.5788175 0.81442356 10.575566 12.149275 -5.5379887 8.910809 4.725774 4.0651855 6.184204 -6.2761717 0.6849966 -6.335385 -1.5917879 4.918915 -9.582797 -2.9101117 15.688481 -4.912677 1.2437581 5.3755302 2.542819 5.480635 -0.32602078 -5.3890862 1.8356141 -11.320201 1.577123 0.019216135 -2.6691864 -12.461941 17.238878 6.924914 10.485097 -4.330651 -2.7729378 0.5807452 8.317625 1.5077347 -5.298573 4.7866206 -3.6277769 18.955645 -6.5908775 1.2077749 -3.5969818 -2.8753145 2.5036125 -2.078876 2.9233737 5.253566 4.510296 -3.6369565 -5.892654 1.6564305 -11.931915 -10.694256 -2.511403 4.060522 6.4041944 -2.7202141 -13.86129 -2.6128309 11.199791 -9.084015 1.0146922 -2.5464318 -3.2730155 12.188501 -5.743283 1.0535278 3.14791 9.523285 12.2484 6.8166347 0.9581259 -6.075562 -4.2835894 12.843514 -20.330711 17.005198 9.639583 -1.8901218 10.888276 6.926753 3.0837998 -15.017998 10.297338 18.76208 9.426239 2.1939082 0.44705403 14.502976 15.25729 -5.3511186 -0.31885847 -3.850325 5.243258 13.4957075 -16.767801 -6.581353 7.7145567 -11.580509 -1.0595199 3.4774535 -1.0228826 -17.52351 2.7856948 1.2101439 0.0950979 10.173944 7.007977 13.482683 -11.760142 -12.839877 3.2953808 -6.505852 -8.760826 -1.9582615 -3.2698345 23.22172 10.616754 -15.598364 -2.3377564 6.1191587 12.046902 5.8412166 3.9767108 -3.738863 -5.2485223 6.5719814 9.471939 -5.8181725 -0.18114185 -0.024705842 1.7822268 -14.433465 -1.0368807 5.506478 -0.5651734 -11.054517 5.751578 1.5317554 2.1660929 12.115482 6.5436454 2.389459 -2.2604663 3.3332212 -4.347548 10.955526 0.51007694 -0.024002448 4.0295105 -0.28467867 -5.38177 3.3018498 12.354885 0.34565926 4.2445707 6.9392347 1.7826484 7.896121 9.981418 -1.8151731 1.5854099 -0.70064586 -7.653505 3.786542 5.033465 -2.8906188 -0.19336598 2.909523 1.6204199 4.199516 -8.043287 -12.111575 1.4269484 -8.028532 -4.198997 0.48147565 1.6352881 3.7042952 1.9607159 5.998247 9.032973 3.8048716 -5.705401 -0.97909963 5.3030796 6.701716 -0.3757055 -7.4959474 -8.491698 -2.8019166 -1.7580944 -9.118614 2.0330586 -1.1494243 -5.2116385 4.123541 3.0754404 -9.1687565 -5.0269713 4.6838117 4.8421474 -0.894747 -2.1061428 -1.1120288 6.167162 6.330615 -8.193367 1.0696293 -4.569401 -4.582452 -2.9663997 -5.8249946 1.0475804 -5.409317 -3.2750692 -2.3968165 -0.17151919 6.4613395 0.44243687 2.91178 -6.41536 1.9328983 15.386723 15.267212 0.38208348 -0.5445373 1.2807456 0.35285136 -2.6332376 -13.981986 -6.7860694 -3.896902 8.204285 5.0475917 -5.5852923 -2.8493142 -5.7437916 11.143083 4.6190066 9.935871 -0.4262299 18.393808 -0.49808055 0.26658595 -17.194862 3.4726243 -3.9523041 3.872126 9.841798	Pyripyropene L is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an acetate ester, an organic heterotetracyclic compound, a member of pyridines and a sesquiterpenoid.
49866598	3.7263827 5.8074512 -0.90585566 -0.30904725 -1.0405153 -9.56443 -6.326424 0.4840219 5.091208 4.7039323 1.0429363 -2.7963858 -2.7466376 7.888767 2.140674 -0.42682296 5.1076407 -2.2138042 -12.5584345 7.298126 -3.5648575 -8.914898 -9.78416 -4.0415454 -8.344497 1.9590652 -0.5003698 7.4132137 0.07027644 -4.756893 2.7557936 -1.3747417 2.331026 6.839137 11.183299 -1.2423016 -1.5244279 7.668424 -1.5346065 -1.4522011 -7.8478475 4.819932 4.6527643 0.43463814 -1.7939698 -5.308871 2.023387 -1.4648535 -1.6008313 8.400724 7.11532 -5.440038 6.04296 0.2806418 6.7459645 1.4145298 -1.1212826 2.6175456 -3.4009056 -0.8087104 4.8608294 -6.424609 -2.9323208 10.980416 -2.7723022 -2.2097921 2.4780147 4.4662304 1.7677844 -4.3914332 -1.347539 3.5351734 -3.8898234 2.3860145 2.6339874 -2.5775335 -6.981565 8.027432 0.49929795 3.4140637 -6.7318645 -4.9063983 1.0136833 3.2387598 1.8009285 -4.6424785 3.7416914 -1.4029753 8.678324 -4.6957994 -1.0768771 0.23427199 0.7264859 2.1835513 -3.5627646 -0.8808167 2.4580903 -2.404983 -0.84719455 -4.1698065 3.9305665 -3.3812044 -8.593764 -1.7207499 6.2587233 4.0339127 -0.3177612 -5.37145 -2.0166378 4.20908 -1.9285568 1.1318089 0.74692804 -0.5101384 9.196358 -4.84045 -2.1592216 1.9750476 8.370433 3.0351264 4.340807 1.6595497 -7.3885503 -2.7474158 6.691525 -14.689144 11.990536 3.6682851 -6.512914 5.8867702 1.8024216 2.725863 -8.608936 8.479648 13.140953 2.9283924 4.4707723 2.6980116 7.2283735 8.063312 -0.33021462 -0.15411219 0.794063 3.2929354 8.605276 -4.8310666 -4.3012156 10.092857 -7.1449113 2.239336 4.5093317 0.26025474 -6.153927 1.009577 0.13194123 3.1404564 10.158588 7.269182 9.646825 -4.3834524 -13.267957 -0.91122013 -6.181704 -2.59177 0.4351496 -3.28061 15.523397 7.1739836 -8.810208 -1.3512057 3.2987866 4.1708126 4.758746 0.44715148 -1.5387951 0.20896229 5.455503 7.604401 -1.5935944 2.580387 -4.4554186 2.8010404 -7.8227806 -1.2909479 3.6998594 -1.9011956 0.16893555 -3.5916135 1.9466317 -0.002192665 5.9588766 2.1516411 0.7497202 1.5071698 -0.15750629 3.9368696 3.2970064 0.45612913 2.9215443 2.6122284 0.24412586 -1.1814466 3.3590312 10.273751 4.6756053 -0.8029812 1.3636041 -1.8019531 0.36810088 5.166053 1.706453 -3.3856504 -3.9060354 -5.150775 -1.9942832 4.94985 -0.16896315 -2.1779292 2.745808 -5.092116 1.7821622 -4.812342 -2.4179482 4.229613 -4.315704 -6.3356724 -5.884655 -0.34277904 0.7952893 1.0979278 2.8194103 0.64260393 3.1517181 0.054647714 0.52655226 3.316721 6.7975984 0.6523589 -6.262974 -4.588108 -2.3694434 -4.4985013 -4.295644 1.0006937 2.8702762 -1.9211255 2.1479807 -2.2521608 -3.631284 -6.109034 6.0182705 2.9379025 -1.5201104 1.067243 4.146036 6.14953 4.3097634 -9.34603 -4.528995 -0.96796685 -6.4058905 -1.9068606 -2.3073895 -0.25139362 -2.1900995 -5.0213056 1.6099639 -2.0482118 5.228351 0.7942863 -0.95178497 0.7195857 2.7159016 1.3375248 11.184678 3.735106 1.7851434 -3.6507814 -1.3662889 1.298635 -3.429371 -3.4346805 -0.9653584 2.0137992 3.4541748 -6.739457 -6.0565014 -3.7597127 4.8850384 -0.13384062 3.0125983 -2.2983167 13.136851 -0.935052 2.0615628 -10.982077 1.3050008 -3.5589528 1.5031277 5.912179	3,7:6,10:9,14-trianhydro-2,5,11,12,13-pentadeoxy-4-O-(methoxymethyl)-L-arabino-L-allo-tetradec-12-enonic acid is an organic heterotricyclic compound comprising a decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin ring system having hydroxy, methoxymethyl and carboxymethyl substituents. It has a role as a hapten. It is a polycyclic ether and an organic heterotricyclic compound.
71464688	-1.3559138 4.946229 -0.110048056 -8.536594 -0.6980466 -10.390126 -0.1689602 4.440597 -3.4432664 1.3289744 3.122112 -8.365919 -0.8831736 -4.6236124 -3.136698 -5.1000967 -0.20337595 -1.9064821 -9.399132 4.8145785 -6.654872 -6.610319 -3.0776527 -6.7841067 -2.629795 2.341436 4.5547566 2.8364186 -4.024687 -8.167224 -0.17950758 -4.307593 1.0492262 7.4376106 3.38179 4.8777003 -2.7757084 5.955723 1.7733226 9.908504 -3.8660436 0.9208114 -2.0413492 -1.1502546 -10.865266 0.47959888 -1.2880765 4.367259 -3.8489203 7.3741045 4.961765 3.1124187 0.6376791 4.788826 5.058026 -0.04790703 3.918109 1.4293548 -0.425223 -3.4459064 0.4484242 -4.649977 7.625304 4.4071736 -7.525173 4.9927773 6.1837564 3.5363584 0.11992567 1.8216367 2.2092314 6.237281 -7.519006 0.017625483 -4.551075 -1.3073132 -4.5322533 -0.51397365 0.9422368 6.96522 -8.700513 -6.415607 -4.0925403 6.226121 6.549643 -3.9817295 -0.21779674 6.2641163 4.9575953 0.98472524 -1.6351537 1.0530187 -1.8579975 5.6836753 -1.0074952 1.4616866 1.2878993 -1.8935297 -4.631301 1.4390008 3.590505 1.9056172 -5.0373106 -5.383301 -0.9530619 -3.694242 -3.0407252 1.1976818 -0.9259878 4.9818397 -5.535148 -3.5375605 -5.9232078 1.2062336 2.0065026 -2.5767152 2.9050283 5.455357 2.381382 6.0290966 2.7436535 -0.48877937 -6.2198296 -1.7708609 2.8323724 -5.842704 9.725958 10.352348 -1.7094558 1.8524975 9.591447 1.5194817 -6.072338 7.2417755 7.2514935 -1.9008015 -2.916313 -0.4259202 14.826426 -0.20834205 -1.7156955 -2.9350543 2.2093894 6.552989 10.820489 -10.609022 -3.2044544 6.665495 -6.569203 0.93927425 3.2633986 -0.40990657 -5.547309 2.1558058 -0.5974867 1.3178676 9.339992 5.176517 8.492493 -3.3157783 -10.840754 -0.08870225 -2.913736 -6.25022 2.195561 -7.803284 13.096888 3.728287 -5.1801853 1.2201331 -1.982838 5.3590016 3.8939292 0.9608739 -0.524285 -2.7438257 13.509566 9.961726 -9.278817 -11.987087 5.3990245 -3.8442702 -6.7861056 3.604803 6.2762303 3.649871 -3.108538 0.52048594 5.2584896 5.5929527 9.605335 7.8033886 3.0926094 -4.3159986 -3.9527369 2.4592052 4.7834587 3.8936687 2.2720246 -2.3756196 -7.04958 -3.7911472 2.0764287 5.8665423 -0.88673747 -3.0227659 5.2578697 3.5505474 5.21388 5.424957 2.1750278 1.6755465 0.66195154 -2.2036383 4.1021295 2.5034585 -7.8888416 -0.96721387 6.1928663 0.46032813 -0.17785749 4.6930704 -5.6005487 5.530152 -10.393202 1.181153 -3.8954916 3.3304248 -7.541218 5.264411 0.5644502 2.5338254 -8.638498 -3.361238 2.1444554 3.4929502 6.5332274 -0.5090065 -2.5019433 -0.3525023 3.974552 1.2426738 -1.3669509 -0.9480518 2.8438978 -5.3069987 -0.8882128 -0.6953664 -4.403987 2.2493467 8.952604 3.044973 -3.0517843 4.3072753 -2.4016788 1.1644115 8.657043 -4.881524 2.202832 -1.503838 1.2307084 -8.156767 -0.03467543 -0.25583687 2.377158 1.1206124 4.6761823 3.850774 6.797559 -5.0234165 -3.6252658 1.86422 4.369811 5.0388756 6.956622 0.4006693 -2.4668403 -1.0047053 -2.958871 -1.7500553 -5.9723897 0.4855348 1.287129 0.873459 6.8183928 -1.7070626 1.2419002 1.3422765 4.2049294 -2.7600913 11.288717 -3.4669292 5.7176757 -3.8085885 -1.6754459 -8.034774 1.8106487 0.088307 6.5086226 4.65851	Asp-Gln-Ser is a tripeptide composed of L-aspartic acid, L-glutamine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-glutamine and a L-serine.
5492929	4.2616944 9.85256 -5.819766 -4.462871 2.6447797 -2.702828 -16.970757 1.8342884 -7.5677376 0.6918289 16.282215 -13.848331 0.35191685 14.591299 5.1790304 -3.3328605 8.100039 3.017679 -17.644575 7.7175 -7.45089 -4.568894 -0.42640334 -7.8986297 -1.7909628 2.0640984 -1.4154996 12.697551 -2.0932178 -11.736913 -2.6178777 -6.8644915 5.354937 9.513935 3.3848362 8.039008 4.2254596 3.2725177 0.94056123 -2.2000215 -4.166286 -4.963343 4.978771 -8.959556 -1.2193124 2.2849505 10.137229 -10.199739 1.3958348 -1.5518007 7.91567 0.30963594 9.871585 5.805303 -2.270948 3.0682106 -8.283947 -6.2558455 -6.726457 -4.5376015 2.2449095 -2.067135 -1.1118609 9.055754 0.32207882 2.0743241 1.0659173 2.7942898 -3.632434 2.5854118 5.084256 -1.2692199 -0.56679094 -4.877018 -3.1894655 -2.781991 -0.98387504 12.127032 15.379275 11.6299305 6.074545 -2.3677812 0.33872315 7.0267506 -2.4338145 -0.3911987 -2.0096133 -0.3781333 17.484873 -5.3519745 0.19179407 -3.5690572 3.3382297 -0.7103539 -0.41471744 9.339359 -3.1661096 3.9249563 -7.1371565 5.9358716 2.234305 -6.179504 -9.518192 2.596775 -1.9595408 4.66316 3.568224 -0.6028577 -0.17525937 7.5325007 -2.8149824 -3.1700537 -8.049147 -8.802709 5.546144 -1.626112 -0.69692636 6.470782 0.77885395 11.38815 8.978792 -9.244617 -4.301684 2.2434056 7.175738 -11.476916 10.735087 7.17179 3.0213342 7.3227057 6.8388143 -6.9535737 -14.1659975 8.607915 13.689662 5.6879992 2.8603187 -1.9737066 7.9500732 9.3414345 -2.400274 3.8285253 2.6616428 -1.596532 11.060956 -13.572575 -9.280521 10.233013 -6.675062 -1.1604367 6.861347 -4.690065 -12.7282095 1.084918 0.29701358 -3.1484563 5.2917438 3.2630985 1.4856535 -6.1433535 -1.3926518 0.24758056 -11.625248 -4.6250296 7.2772985 -6.8035536 16.23162 9.008873 -6.267688 0.14989005 0.19421534 4.432678 10.009415 -0.010648555 3.5004652 -1.6214489 6.154383 -1.4704294 -6.1191497 2.209591 6.141599 4.3281164 -7.0400643 -8.25091 7.0673885 0.7138648 -11.744516 9.346034 -4.0294566 0.5897414 12.806404 4.3612375 -1.4318624 -0.97396684 -1.913646 -3.2807493 2.1649523 -6.3179016 0.88656795 0.5372212 11.06531 -10.113128 1.4619969 -0.87533814 -0.25379866 2.1733196 -2.074529 -8.763853 6.46513 -1.8493891 -6.948242 11.440247 9.702102 2.4709418 8.014192 -1.2224929 -0.9893507 -1.8511801 -7.1982803 -0.75281346 8.151582 -11.251577 -10.006457 -5.8434014 -8.122364 0.599879 3.6392255 -14.745361 7.1318603 -4.654071 10.147933 11.333588 7.504919 -1.9036967 -1.1370221 -0.9650663 0.95389944 2.5646772 -3.5441012 0.86270976 -0.9547452 -15.440573 -5.0158505 5.4178877 -4.257282 2.4704976 11.951124 3.8656087 -8.945487 2.3710256 5.1293826 10.663761 10.802029 -4.3926387 -5.911577 -7.121566 6.260099 1.8257899 -3.0355287 -15.265521 5.3802357 -2.7566974 -9.633483 4.8773527 -7.7120714 0.58069956 -0.17836493 -0.59055895 4.8795104 5.3632936 3.5641148 -10.259413 1.6574647 13.369023 11.962706 -4.495123 2.1665354 10.23877 -1.9623443 -3.4412425 -12.260833 -2.7772303 -5.87193 8.526 6.497958 3.8978493 4.293253 -2.8388178 3.1479058 1.9715953 3.5335898 8.170197 7.5343313 -9.690474 11.225754 -2.318025 1.7016208 8.357814 1.6694007 2.0615082	1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine iodide is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine.
193321	6.497239 6.100307 -0.31627154 -5.695499 -4.2342587 -9.530175 -4.287535 1.4754533 2.225408 9.537966 5.736585 -9.85517 -3.3223338 10.368766 1.1934619 1.9351511 9.488776 -4.181292 -13.917383 6.736235 -9.211028 -10.937267 -9.032547 -4.3440638 -10.856818 4.439767 3.469169 17.044872 -1.147872 -7.595836 1.9763025 1.3262527 -2.9016237 8.50463 15.190665 0.44783664 -4.168352 6.714492 -7.124522 0.5302956 -7.2341995 -1.0946634 8.781334 -1.1415509 -5.0950913 -2.5145276 2.4051583 2.0151868 -1.068285 10.342097 5.959402 -4.796855 7.7792683 -2.1680126 5.6221175 3.8877773 0.46490806 7.786323 -1.7555739 -2.189301 6.3948116 -10.198506 -0.3461228 14.694208 -4.557186 -3.114988 3.910106 6.2504454 1.7152668 -6.821851 -6.0852056 4.7747517 -9.409784 1.9462595 3.0082278 -5.9130664 -6.1713943 10.481951 3.7422917 4.47362 -5.725142 -1.3975841 -1.8233616 9.615894 2.9721308 -8.614478 8.88941 -3.3860993 15.862729 -5.2268195 4.949075 -1.3159485 -2.4728646 0.98197854 -2.9948804 5.9250546 0.036581412 2.6714194 -3.8647106 -2.4288254 3.544348 -5.7656555 -10.7317915 -0.11434766 7.205608 5.567027 -9.542327 -3.9792397 -5.8405466 10.112558 -11.076555 2.0550058 5.9827943 -1.2212752 8.884604 -8.56244 -1.7914355 2.4853692 8.544354 9.710216 6.688097 4.2524815 -7.869284 -1.3966619 6.6028237 -14.454578 12.658478 7.691504 -8.075189 8.104721 5.914305 2.3174443 -11.761278 5.0728855 11.068374 0.9189531 6.581377 3.8936107 12.230831 7.7403607 -9.238416 1.899127 2.0520399 4.804775 5.602096 -6.4916167 -8.841176 9.191503 -8.275021 1.4872639 -0.864335 -1.4682386 -10.001 3.177312 4.2471924 -2.6013415 10.014658 7.7003584 10.818037 -3.642809 -11.143031 0.72082675 -8.233713 -5.858945 -11.36857 -1.9474202 13.691777 4.921605 -8.542894 -2.4764376 0.0012547374 7.469523 1.2867153 2.4592402 -4.5388703 -3.9462976 5.261814 13.429787 -5.5663967 -1.316518 -3.5301962 5.8470807 -7.83549 1.7719824 5.8954363 0.9184691 0.7722155 -2.8734078 4.998148 5.9443502 8.321639 10.241305 3.2357986 -6.914347 3.1679952 4.82699 5.8830175 2.622839 3.9634664 5.7404456 4.7978063 2.5597198 7.7575645 9.046093 6.1873903 2.8656871 2.877652 -1.4639539 2.7920215 6.9088264 1.787466 -2.3558168 -8.399207 -6.6929603 -1.5640099 4.8417797 1.2205521 -2.4295726 1.1806428 -2.9859838 2.4297197 -7.278705 -3.7622714 3.4650671 -3.4856136 -8.741228 -8.505293 2.2600753 -0.63253856 7.767321 2.840039 -0.84026074 2.3914814 1.0660772 2.1974547 2.7580426 8.075944 1.0828276 -2.6798096 -8.774554 -7.8472533 -1.2210848 -2.7843866 2.033887 -1.7329417 1.4548855 -2.8422165 2.699117 -3.099049 -5.798575 5.025129 1.3463162 -3.8967495 4.373558 2.073007 7.3705964 5.4882846 -6.8477902 -2.4524584 5.4008813 -6.6152563 0.49183518 -3.245326 1.3284392 -1.729343 -2.7532322 3.590416 -3.0596013 7.4073143 -1.815725 -2.1302252 -3.1516035 -3.825486 3.3289323 12.3186245 3.325857 -0.61893475 -4.1067686 -0.33068317 -6.0650063 -7.321091 -3.6738083 1.8219043 0.38342786 3.4645944 -9.675634 -12.876637 -3.3545337 11.560921 4.6017585 2.9391987 -2.98071 16.654533 -1.4113864 -4.776946 -16.308363 1.7948315 -2.538606 3.9596472 5.811104	5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 26-hydroxy steroid. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane.
31378	4.248923 7.4740806 -1.6731482 -2.1559873 -5.9894934 -7.3009534 -4.550276 -2.0771852 3.6333015 9.205114 9.384598 -7.289095 -2.8993611 11.332799 2.8054361 1.2021462 13.5104885 -3.0367956 -11.298645 6.993487 -6.2017956 -12.099403 -9.036125 1.5337709 -8.512766 1.922951 -0.32238007 13.367061 0.30015907 -7.299287 -0.7053955 0.7696213 -0.3633887 6.884256 9.417262 1.5870488 -1.0706267 6.8134637 -5.0832834 1.3700575 -6.950374 3.6609046 12.422043 -4.6505594 -1.238197 -1.0733795 1.8982426 -2.404859 -4.7132187 3.3395052 6.7928567 -4.4304976 4.215559 -0.8739718 2.3439274 10.055425 -0.68184036 6.55919 -2.4589257 -1.0905118 8.395692 -6.163518 -4.0096674 9.686208 -4.4169073 -2.455224 3.5814278 5.4338627 0.798855 -2.0472775 -4.7390947 2.1815438 -6.25018 0.18990505 5.776386 -5.5880084 0.17521273 9.236019 4.98335 4.33888 -1.9709258 -4.214641 -2.1510208 8.152712 3.0544248 -8.027431 6.018181 -2.1622674 13.417164 -4.1320353 4.7786407 -2.7136574 -3.861685 2.0353944 -3.4176228 7.5671163 1.0393691 1.0817595 -6.5563073 -1.4890838 1.9209551 -9.7987 -9.205385 -0.5897881 5.628873 4.0271516 -6.4391932 -7.2313666 -5.421987 9.944416 -10.336331 3.759534 6.507918 -1.1534978 9.277148 -4.7562547 -2.315378 -2.5188444 4.387692 7.518453 2.6340106 2.9901853 -7.0512557 -2.7297378 8.211946 -9.882146 8.498002 6.4648194 -3.6714504 10.764048 2.652792 3.1877763 -11.841985 2.176707 11.963028 5.4007287 6.304634 3.1057963 11.173768 7.3327217 -6.460025 1.203365 1.2633095 5.6270914 1.6396319 -7.795739 -8.485276 4.409515 -2.9469676 -0.2608419 -3.609166 -3.0475807 -7.626415 2.1413856 3.770048 -0.09096728 7.831544 5.3769517 5.6034813 -3.157055 -3.8088086 1.7807287 -8.270899 -3.342122 -11.719937 -2.6259263 11.3177805 -0.12744498 -8.20475 -3.1409569 0.15876049 4.0527043 3.1675897 0.17047414 -1.5777615 -4.3071012 2.7359686 8.445709 -2.4980946 3.9804342 -3.7533727 5.181016 -10.599984 -0.3430506 6.257977 0.7549513 -6.059675 4.012293 2.2776113 2.0741546 9.848803 6.7369237 6.5534453 -7.565516 3.1426675 1.7039351 11.195779 -0.8186079 0.24827453 3.022677 2.5883565 0.52933407 5.4509873 7.29976 6.1679454 5.658683 4.8381424 -1.2484231 3.7654805 7.788247 0.17741024 0.86405563 -5.1146927 -6.4788213 5.426249 0.9654962 -1.4889504 -1.7622927 -0.18413311 3.287518 4.8806677 -5.989304 -4.203965 0.07508785 -0.39268145 -8.103364 -0.9603168 2.4925652 1.6088967 4.18564 0.69874626 1.7255957 4.0693526 -3.4845226 0.974573 4.1263523 2.210399 0.14166118 -2.1058457 -10.796056 -5.029891 -0.54240775 -6.673948 4.4468765 -6.3007097 -4.6616096 0.26254016 6.170307 -2.8958757 -5.2147427 3.2650633 1.7211306 -2.718726 3.00689 -0.9170682 6.8395205 4.3394175 -1.7890936 3.4966805 1.6679826 -8.350169 -0.12261817 -3.7761552 2.2716126 -4.797493 -6.844889 2.3644996 -2.2425976 3.4503188 -5.1692944 0.30887753 1.415349 -5.0375586 9.37504 9.921974 -0.021364093 -3.1557999 -0.49290466 -2.9106884 -7.0596194 -10.671798 -3.2924232 -1.1821452 1.9649012 1.193508 -7.3220506 -11.89684 0.09952063 8.977996 4.91621 3.3526464 -2.6873014 14.170166 2.5755117 -3.776502 -11.437579 3.2684462 -1.9594569 4.1635375 6.3327417	Fludrocortisone is a C21-steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a 21-hydroxy steroid, a fluorinated steroid, a mineralocorticoid, a 17alpha-hydroxy steroid and an 11beta-hydroxy steroid. It has a role as an adrenergic agent and an anti-inflammatory drug. It derives from a hydride of a pregnane.
11707590	3.526437 12.996401 6.149357 -13.323734 2.5423088 -17.933367 -6.6381626 7.9350667 -6.699301 8.558305 12.503341 -16.737345 -1.2233636 -0.32830825 0.2077934 -7.481663 1.0986922 5.5903473 -27.820124 4.759977 -11.849604 -13.18495 -4.0178194 -23.921457 -9.619336 14.717807 3.3450708 16.860445 -9.171871 -13.962644 3.1637328 -10.137011 -1.8910217 14.167126 21.933489 11.795799 -9.457834 26.111874 -3.7116323 12.474602 -7.8338165 -15.924762 -2.8342478 -3.0951364 -17.73062 1.7552347 -4.076796 9.195978 -2.756436 20.598228 15.734303 6.8969445 15.091157 9.4554 14.384589 -11.154539 1.8334383 3.9543161 -0.32705846 -7.1987443 -0.9512421 -22.461922 4.3606315 24.178684 7.117677 0.9045757 2.1517491 -1.0998476 3.904906 -9.37276 1.47538 -0.28699547 -11.868425 10.488729 -4.3393116 -0.022358552 -9.264725 15.5082245 2.5798206 4.3753843 -15.224535 -5.871889 0.4609366 15.363486 6.369954 -3.2566416 9.710435 5.9984546 24.69238 -12.370634 4.0693097 7.930846 10.284749 -1.9887356 1.3401523 -2.0745432 4.502674 2.776569 6.966781 11.313044 12.94216 7.718378 -14.703769 -2.5896227 -9.120138 9.348636 0.43313318 5.980361 6.914132 16.136303 -11.819358 8.618943 -13.666074 -5.65682 8.314566 -5.5245485 -8.629255 11.1424 15.662032 20.119204 24.919134 7.872457 -14.188114 -1.5169321 11.269962 -34.310596 19.41672 24.717358 -6.6036797 15.920623 19.394009 -8.938539 -11.846101 13.450878 21.977211 -4.763438 8.3158245 1.7616402 29.640831 5.119076 -14.170738 1.3265573 4.6738358 10.705475 28.080658 -29.659443 -11.32189 24.415068 -19.884369 2.4330735 8.047967 0.3964414 -17.74448 7.693937 -7.856526 8.16643 15.549246 21.39661 33.59416 -4.8024354 -25.253448 5.5033517 -11.825051 -13.5226965 17.058752 2.0115929 21.775946 17.737179 -10.969791 13.000663 8.58732 20.62385 1.1435028 -0.13614927 -5.747085 0.71666557 29.608349 15.144261 -22.271763 -22.98076 -3.2572274 3.7952492 -12.974331 3.7661586 14.117827 5.8526893 -1.4191431 -3.847463 11.159246 15.257658 6.855077 23.93314 -3.4945579 -0.0048871487 1.4200337 7.784999 3.82314 12.185796 10.134002 3.0880392 -8.068014 -0.09651267 8.520147 9.818067 6.5876546 -13.267108 -1.0739031 -0.70655507 1.483463 2.8443792 -4.5001607 -1.6917228 6.199629 -16.820162 -1.2810855 2.4919896 -10.731031 -4.2374306 16.645807 -10.568464 -7.3002973 11.282702 -8.477383 11.864184 -32.260452 0.7965679 -14.597 0.8931683 -9.929854 15.102772 1.7821279 3.7255187 -7.29419 -6.9416265 2.4597063 -0.7283233 23.492731 0.10021749 -15.234048 -3.7191067 -3.716187 -6.359889 5.500939 -5.567801 10.93148 8.719826 1.9910042 -7.398316 -8.085957 15.6791 13.452669 1.2460406 -3.782232 8.045668 6.9561453 -3.5841045 12.753543 -17.39235 -15.836718 -5.504728 2.2049022 -12.223313 -1.8641524 -7.4227185 9.69551 -1.0404129 7.404164 -7.900902 19.009176 -7.287588 -8.056935 -6.21876 -0.36134902 3.70112 8.725241 27.287363 -6.744372 -8.004213 16.181366 -4.2706404 -8.809715 0.2427769 -4.020948 -1.5630482 21.776405 5.512208 -1.1159751 -4.2034397 17.796041 13.141329 15.23828 1.8153782 19.561577 -3.6159346 7.9588943 -17.20902 6.704087 -0.7434176 9.922853 9.579488	1-O-(alpha-D-galactopyranosyl)-N-icosa-11,14-dienoylphytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. It has a role as an antigen. It derives from an alpha-D-galactose.
1981	-1.5905052 6.4469814 -2.7148433 -5.1046405 -1.0310755 -8.595791 -7.954536 4.5704727 -3.0814366 1.7876526 7.3876762 -9.012292 1.6491411 9.056025 2.8171353 -2.4833026 5.637938 1.687592 -13.071601 6.0042057 -5.41693 -3.5893772 0.49776757 -9.380577 0.13643125 -1.0438484 -0.31575018 10.842947 -4.982587 -6.769471 -2.4087455 -2.6857486 5.6953297 6.458171 -0.6127922 7.574986 2.3319087 5.122079 0.051695235 3.1538675 -3.816999 4.2064786 2.0804958 -7.2419877 -3.0178852 -3.0011601 8.152773 -5.1726484 -0.8199922 4.257422 7.4017644 0.14428449 5.459059 6.0856504 0.59709334 0.116512895 -4.0500803 -7.079796 -5.8474035 -0.5038564 -1.096894 -1.7666554 -1.6421893 4.584755 -3.6567996 1.6434178 0.4631727 1.5018113 0.99381614 4.1057215 2.6017373 3.2508042 -2.9474514 1.1363721 -3.105414 -2.8316772 -6.2499595 6.955229 8.328611 10.0910425 0.9190035 -7.016805 0.12045431 0.7438293 -0.10433918 -2.0408866 -0.5456777 1.9041656 9.820805 -3.4677994 -3.2635047 -4.5314612 1.8713213 3.6217303 1.7070975 3.6874313 1.5195794 -0.80175847 -5.8514266 -0.2256343 -1.4838868 -5.936879 -8.282729 -4.337309 0.2298883 1.0238705 -0.04260896 -7.268853 0.5932599 4.96345 -1.9156698 -4.7978263 -7.4258127 -3.733706 5.7564306 -4.114626 5.730406 3.212609 0.06132102 6.558862 2.891588 -3.296622 -5.3697257 -2.4050305 6.8025956 -8.267053 8.180785 6.917135 0.35813084 4.097969 8.018602 0.52792597 -10.805171 5.0635533 9.900409 4.4372964 -2.272871 -1.4404948 6.889235 7.1991835 -4.0020466 -0.79627836 -2.6178834 3.2282066 11.742127 -12.396843 -3.793126 4.379624 -6.974617 3.1386456 9.03474 -3.8091557 -13.040689 1.0378171 -1.0428226 0.9769776 7.9052453 2.5696223 4.5659337 -7.7188363 -7.0898104 -0.56641406 -5.838743 -5.3401146 5.300056 -6.885697 14.732351 7.247715 -6.599463 -1.0042564 0.9343035 0.095477164 8.36353 -0.07196826 3.289729 -4.189149 7.4986925 2.6147537 -6.5153503 -1.3862134 10.203425 -0.6948505 -7.0695353 -1.3040171 5.9536786 0.1969684 -8.910916 4.7284517 -2.2341175 1.5014429 10.564928 0.13450801 1.2842164 -2.956555 -5.352326 -2.3808491 4.234305 -1.1379318 -1.0681682 -2.2593186 -1.8731773 -9.177802 1.5707625 3.798374 -0.36590937 2.3610673 1.3343657 -0.48979503 7.847438 4.8993683 -2.6532557 7.634435 3.8355768 0.16862379 7.5009584 1.2435719 -4.762075 1.3955146 1.7059143 -1.7341259 3.126577 -6.693251 -10.379159 -0.55704856 -10.330116 1.7565477 7.135434 -2.9715996 0.1685273 -3.9474726 4.777944 10.079379 -0.13568749 -5.306214 -2.2249107 1.856787 1.2751062 0.2838176 -1.2220366 -0.23000471 1.8681618 -4.4430313 -3.993424 1.3513657 -1.9820882 -4.641508 6.064198 2.646082 -5.7516227 1.7070957 4.4242144 5.639526 3.8151414 -2.8275344 -6.4146595 -1.504627 4.655186 -3.675377 1.108286 -8.311486 0.19408914 -5.7572117 -5.221317 4.1574078 -7.391409 0.20242381 -2.9403539 0.16712466 0.052182518 2.5346217 1.6864057 -2.386424 4.144878 10.429972 12.52804 -4.5699143 1.1510719 4.597632 -1.3592807 -0.19434027 -10.667965 -6.9597387 -5.829021 5.8459325 3.5685494 -2.364747 6.408529 -1.492749 5.9757137 -1.6605802 5.8057876 1.9659921 9.536365 -5.7852254 3.078175 -4.8111844 1.7270027 2.0499644 3.6548872 6.519448	Acemetacin is a carboxylic ester that is the carboxymethyl ester of indometacin. A non-steroidal anti-inflammatory drug, it is used in the treatment of rheumatoid arthritis, osteoarthritis, and low back pain, as well as for postoperative pain and inflammation. Its activity is due to both acemetacin and its major metabolite, indometacin. It has a role as a prodrug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a N-acylindole, a monocarboxylic acid, a carboxylic ester, an indol-3-yl carboxylic acid and a member of monochlorobenzenes. It derives from an indometacin.
5486549	-2.6522214 3.1351204 1.193356 0.47167793 -0.76181954 -11.782147 -0.53147936 -0.10585387 3.5928352 6.488093 1.7138352 -5.6169014 -2.878788 6.328798 5.384747 -2.3712635 3.9448535 -5.535554 -15.843092 8.546352 -5.7387753 -6.7553654 -6.646377 -5.877606 -5.15079 0.15050152 0.8279246 5.75037 -4.6598597 -4.5404153 -2.657799 -0.9543285 0.18897854 7.611051 9.430606 2.2384667 -5.4144435 8.381552 0.572919 0.89308834 -5.1671395 -0.31913334 1.0269154 6.266037 -3.949978 -1.2554533 2.5014992 0.82668287 -2.9833045 12.360159 5.032631 0.23891382 8.451553 3.1914701 7.7311335 2.3411186 -5.6586785 6.304013 -1.1345932 -2.1756935 2.9777064 -6.625323 -0.53316176 6.186831 -4.996222 0.712652 1.1542339 1.1000377 0.06489912 -3.072578 3.4522102 1.7411139 -4.168214 1.6474783 -1.1834054 -4.642087 -11.885354 8.165457 1.3496671 4.720251 -3.2598026 -4.3227115 -1.8701016 4.8284507 1.4947989 -1.1094512 1.3727095 2.5273502 5.389899 -1.5387441 -1.0988274 1.1050091 -1.0995296 4.0424604 0.7726666 -3.3738322 6.5083876 -1.6444219 -0.5372639 0.06684613 1.8266059 2.0918255 -8.90791 1.0095743 3.7640002 1.6862756 -0.90004027 0.5987147 2.612841 3.38571 -7.6197953 2.6219594 -0.26663113 -2.85531 3.6038046 -3.9291286 -2.1781414 2.6562014 4.832876 7.973274 6.481845 1.5535817 -6.323413 -5.2690244 5.523083 -9.436271 9.50358 2.8721213 -5.889313 5.13892 1.6477107 -0.75325435 -5.139246 9.272187 8.63036 -0.5779106 3.5042193 -3.1237168 8.443156 6.3229346 -7.289045 0.6845822 2.8907256 2.434276 16.448221 -2.8497353 -6.0690317 9.088682 -7.904295 1.9569001 5.0242534 -1.3028598 -3.74971 1.6501977 1.8042091 3.727383 6.879981 5.9528303 12.159227 -2.0468566 -10.296841 2.126793 -5.692904 0.670511 2.8879018 -1.2512708 14.7630415 4.8059697 -4.806883 -0.38491997 4.5121417 6.682793 4.1022067 -1.8508502 -1.7388495 2.409716 11.210611 8.243074 -1.5427297 -2.0790508 -3.5486479 3.9946356 -3.741428 -0.22568028 3.2058856 -0.13467392 -1.1428025 -5.305132 3.7178442 0.11668424 7.2471433 5.4267635 2.5044653 3.5296233 -1.308315 4.4092546 3.4676604 1.730808 2.6745696 -0.34944117 -2.43613 -5.3971214 6.5968 7.4296308 2.270745 -0.9767288 -1.3110728 -1.8300407 2.1862385 4.7962937 -1.1189632 0.92716694 -3.1237614 -2.0889761 -0.192236 5.2269144 -1.8825314 -1.1841315 2.8171415 -4.9830046 -3.50462 0.76933825 -1.2181919 6.2411857 -6.954859 -4.6085854 -4.5628867 2.4862766 2.1729321 3.0012107 2.2861307 2.930849 3.0580926 0.8321477 -1.6024945 -0.18691148 7.5449805 -0.6828839 -9.722896 -4.445344 -0.08821799 -3.8688784 1.789572 -2.40645 2.2477665 2.1073174 3.7044184 -7.3933787 -2.9326797 0.571439 1.8418095 4.872425 -1.790337 2.072219 3.0975976 3.1372654 2.657353 -10.172069 -4.425872 0.3524997 -1.5973282 -4.5273213 -0.8598858 -3.430622 -1.8252176 -3.903262 5.885425 4.2711463 6.190986 2.5645778 -2.1928902 -2.1537945 0.57146305 7.178238 9.418931 4.5531826 1.3813876 -1.5389493 5.4467516 -2.0592856 -5.455484 -2.9431472 -2.863247 2.0566697 9.230693 -6.765463 -0.24847426 -2.5427625 9.961629 5.0975614 6.9976306 -4.053764 11.299747 -0.31429535 2.0906434 -5.965991 -0.30718583 -0.20642447 7.3699026 2.8030136	Sinigrin is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 4-[(sulfooxy)imino]but-1-en-4-yl group attached to the anomeric sulfur. It is a conjugate acid of a sinigrin(1-).
5284557	5.478191 5.9440846 -3.2449982 -0.3691542 -4.9052086 -4.659022 -8.464969 -3.288787 1.3138506 9.50281 8.19521 -5.594096 0.3204104 11.496835 2.5938468 1.1031334 10.759799 -0.5515612 -9.238499 6.133538 -4.2974157 -6.5411077 -9.763434 0.6985877 -8.0024395 1.9736477 -2.3840413 14.671026 -1.1577868 -6.857715 0.081046104 1.8688725 -1.7601458 5.4740157 9.633791 -0.7625499 -1.969202 5.4507966 -4.4038815 -0.44550082 -5.7364006 1.7992668 12.269598 -1.9345957 -0.15440296 -3.8859298 2.6549284 -3.8067648 -4.8724318 2.457763 5.78248 -5.1293683 3.887076 -1.183271 0.4852067 7.6418853 -0.03439618 6.2093506 -1.5739956 0.1310493 5.1369433 -6.3416276 -5.0660644 10.692617 -2.03865 -1.9518408 2.1533735 3.5726743 1.9267906 -2.6946814 -4.070606 1.7816262 -3.8192031 -0.715247 5.679865 -4.5223613 -0.25541905 9.529763 4.2521772 5.5149765 -1.4369333 -1.7266735 -0.7069643 10.308498 0.27730456 -7.8569126 5.1062613 -3.8143122 13.727029 -5.621608 5.322862 -2.7668142 -4.697893 1.5695426 -3.8700354 6.988719 -2.4696054 -0.016475677 -4.1541514 -0.27908048 0.17902339 -9.425617 -8.008943 0.70313805 4.9584036 4.2026615 -5.753929 -9.271238 -6.9763613 9.093089 -8.886333 2.6158085 4.9866543 -1.8067586 8.021576 -3.1239278 -2.0046995 -2.102796 4.040483 6.4983473 1.8574598 2.668994 -4.1443324 -2.6753635 8.365563 -9.440922 8.3926735 4.5375524 -2.5613046 9.562352 2.381297 0.7905616 -7.7060695 -0.76911825 7.089794 3.1602302 6.386364 4.1331964 6.6385255 5.839553 -5.179414 1.4669565 2.7944198 4.0481653 -2.0612721 -3.5877414 -6.880979 4.0510154 -2.6685348 -0.75439525 -4.9047055 -3.682587 -4.5185175 1.5910155 4.580115 -1.3108228 3.0801537 3.9965196 3.490875 -1.3190897 -2.353281 3.0266664 -7.1953354 -3.1451483 -11.321003 -2.4121797 6.3327055 0.2727061 -3.498907 -2.9618843 -1.5296335 2.7032957 0.81912935 -0.41794324 -1.4901003 -3.3750215 -0.34153092 5.350293 -2.7582376 4.1121373 -3.7608519 6.8013105 -8.017122 -1.8901927 6.0159802 0.92017233 -3.990602 2.1125329 1.567579 2.482405 8.873836 5.572005 5.21031 -6.9393864 2.1217082 1.3344291 8.378975 -0.58871263 2.610503 1.6066585 3.792908 0.07154845 5.456882 5.1729636 6.8003635 6.512719 3.4298217 -1.5971102 1.6497695 4.840044 -0.8374229 0.09060011 -3.6241434 -6.3101296 4.8001933 1.6485728 1.1007966 -3.31161 -0.9212705 3.7200859 5.9356833 -6.660765 -2.8225055 -1.1009425 0.92877257 -6.876426 -1.2135499 -0.514898 0.47276092 4.6133127 -1.0798758 -0.49830887 5.804354 -2.3439372 2.3546822 4.1665955 2.2133183 1.0390214 -1.2276719 -9.379144 -4.7478247 -2.7395644 -4.6672072 2.7604296 -7.9145555 -3.094214 0.5904323 5.26437 -1.9084303 -4.554047 2.3399596 0.7291252 -1.0864197 3.1085043 -0.62299746 6.4646363 4.9741945 -2.0578036 3.0253053 0.99001503 -6.6343713 3.0418985 -5.0507855 -0.34135878 -5.8608494 -6.656952 1.5902181 -3.2425685 3.9417496 -2.041429 -1.5245093 -1.1134074 -5.241724 10.233664 7.973303 -2.3921244 -2.4031599 1.3619514 -3.237371 -8.636821 -10.2651825 -5.888974 -1.0779386 2.132699 -0.053746983 -5.957092 -11.51535 -0.63911784 8.260492 4.5313153 1.357089 -0.3447598 11.948824 1.5008385 -2.9787338 -8.442255 2.2153218 -2.3042417 1.8452475 4.741914	Ethisterone is a 17beta-hydroxy steroid that is testosterone in which the 17beta hydrogen is replaced by an ethynyl group. Ethisterone was the first orally active progestin and is a metabolite of danazol. It has a role as a progestin and a drug metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a terminal acetylenic compound and a tertiary alcohol. It derives from a testosterone.
16131215	-4.7348857 19.996937 -0.46111166 -34.772797 2.0596104 -37.903706 -16.819181 13.838148 -22.271935 7.3483024 24.330732 -30.92036 3.9102802 1.3878114 2.4016535 -15.037219 0.71685505 -1.6399314 -32.827293 17.35003 -32.773098 -14.8190975 -10.783793 -30.060751 -7.4858603 4.7169943 13.732801 27.441195 -15.094981 -27.061666 2.4955397 -15.563477 1.3889217 21.12619 8.892732 16.675259 4.0074654 12.901436 1.6561872 25.03666 -12.036638 -0.97414863 1.3149456 -9.541214 -31.50117 -10.463436 15.023806 -0.6032451 -8.800852 25.805965 26.826288 9.31265 7.312039 15.584941 12.461341 -3.9597552 9.129288 -2.2410245 -12.76465 -4.8819723 -5.0861006 -10.2363405 19.42625 14.643274 -20.823833 17.474634 13.824171 7.2835517 -0.9744154 7.21041 -1.650887 22.247496 -25.608421 2.7599056 -16.423887 -0.97536457 -19.051407 5.765453 15.375965 32.8111 -22.156796 -15.673202 -8.383761 17.042578 15.595556 -14.578714 7.847396 9.219646 31.203043 -2.5725281 -5.474755 -9.921868 -9.372926 15.573075 -2.4995723 7.910125 -1.3625977 1.6350553 -26.295933 6.9312453 3.3586981 -1.7445085 -21.96203 -17.861067 7.939012 -9.184599 -10.001806 -9.138361 -2.0706549 23.393583 -24.892859 -24.027351 -25.609516 3.1163285 17.787514 -14.847022 14.897921 21.245033 8.105455 26.175413 10.387133 -4.6559553 -20.264296 -1.4852002 27.940113 -34.56371 38.59744 42.923164 2.642788 9.693417 42.37311 4.3013034 -36.44322 28.542591 26.204168 -2.1318362 -12.740626 -13.319045 35.861855 5.1846952 -7.3449864 -11.966436 6.5240245 23.556456 38.71133 -42.73844 -3.8023374 17.150679 -32.65913 1.3008845 21.7549 -11.489448 -30.866924 11.323278 -7.0821366 -6.7817397 21.539972 8.576987 21.04885 -23.629501 -28.760675 -2.1898184 -20.549433 -27.062494 14.435349 -25.902672 50.862606 17.353283 -18.202705 -5.143111 -13.077078 13.955905 18.361607 3.7329476 3.6068397 -22.489677 37.956333 28.54085 -46.694336 -40.131058 32.290802 -4.1181693 -21.394854 11.667129 24.974413 9.059354 -19.761978 13.353956 5.139477 20.674788 39.53909 16.221642 5.7405596 -19.309965 -16.546904 -2.7989702 13.409716 8.743066 4.7509246 -5.025606 -6.4914217 -32.60426 8.105759 19.294878 -1.8318387 -2.9950747 17.650352 11.174723 23.291943 20.884684 2.9971507 10.440661 7.9250374 -0.40850526 13.50945 17.251558 -26.442799 4.4873877 5.598797 -1.4414399 10.406436 -11.315565 -26.679708 -0.027442962 -35.652145 6.6004934 6.0680733 -0.34519815 -19.4319 11.828864 2.8359325 19.66244 -20.32405 -13.175029 8.873369 13.34265 9.247215 1.5616932 -0.09150835 5.8700542 12.524058 -2.9898486 -6.3506956 -5.622048 4.227655 -14.915856 4.7308545 -0.086046495 -24.80335 12.390295 26.399452 21.16635 7.9051585 10.161039 -20.163412 2.3179674 29.107267 -14.061895 8.969323 -14.00654 3.6390152 -18.15583 -13.949508 7.6914077 -6.802475 2.4876134 3.2889519 15.225921 23.76209 0.69415873 -3.0071173 -6.049852 7.6154294 28.149046 42.620544 -19.725573 2.975718 14.396315 -10.218508 -4.4689264 -30.396524 -11.799246 -12.014147 24.4651 26.703312 -3.8502269 10.853036 0.43630123 17.588182 -9.005348 33.712185 0.8667094 24.593786 -18.789965 -3.800008 -26.587954 6.374845 1.8856432 13.0441475 13.558461	Abarelix is a polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence. It has a role as a hormone antagonist and an antineoplastic agent.
45266900	-4.110191 4.6142406 -6.007651 -2.416872 3.2244399 -8.255832 -7.6674623 5.4565353 -8.2211685 6.285662 8.14572 -8.688825 0.72606254 7.0320907 7.4250493 -4.1285105 2.2864735 -0.6858549 -13.262426 4.999271 -8.0423 -2.2879956 0.33530408 -7.362548 2.070236 -1.1151551 -0.59411603 6.729253 -4.1111403 -8.5713825 -2.4962244 -0.47934452 0.9603603 5.8432665 -0.5875778 6.636359 0.42643726 5.997831 0.585517 0.2070603 -2.8168962 2.9224763 2.2723866 -3.1989188 -3.7530937 -1.8991426 10.74827 -6.5450773 -3.0965364 5.013458 7.024758 0.68332785 6.11522 3.8636246 -1.5906179 -0.7481238 -5.0495987 -4.998753 -6.77838 -1.2941067 0.69615114 1.8710316 0.18334281 1.2339413 -5.701019 4.5273633 -0.110808566 0.40653527 -2.3788931 2.9236426 0.5161104 0.25059912 -3.118094 3.1877632 -3.060173 -2.709773 -4.292541 5.57953 10.086065 10.382367 2.556446 -5.1410866 -0.8029325 1.7628186 -1.540046 -1.0026652 1.2680281 0.22842377 7.297921 -0.9887176 -0.8775119 -6.4089746 -3.2891846 1.7447903 1.1917187 1.3620342 2.3177004 -3.5938137 -5.9281726 1.4881842 -6.4931784 -2.89782 -6.4857173 -0.6143838 4.9043236 0.86683166 0.7629744 -6.675915 2.0330088 2.1701405 -10.637093 -2.7073426 -7.0370693 -5.1069746 7.017651 -2.953667 5.922297 3.8942888 -2.9278376 9.598688 3.5950985 -2.5720067 -5.9928017 -3.254327 10.582701 -7.351717 6.9526095 7.318506 1.1018869 4.396963 9.550528 -0.44692 -8.27478 4.8453727 4.6033072 1.1349523 -2.0081518 -9.610137 0.9739042 4.7940893 -5.3599143 -1.1413931 0.24383146 3.0588405 12.335386 -4.8131166 -1.9010953 2.9465187 -8.498676 0.45348185 12.766644 -9.095753 -9.835219 1.4756175 -2.6763706 -2.3912191 3.5499954 -1.9222214 2.0741825 -8.038773 -0.94963455 -1.6456184 -8.34125 -0.7628811 8.116885 -3.881123 11.273357 6.07058 -5.006829 -3.991223 2.0237954 -1.1080987 8.734837 1.0876267 4.8432765 -3.9598103 7.995486 0.90031725 -10.128979 -1.739872 9.682429 1.4922111 -5.6224685 -1.3995888 4.3350754 2.3517916 -7.8038626 4.7110915 -2.7966905 -0.8305237 11.333077 -1.7402678 1.4414586 -0.624206 -5.110084 -4.035793 4.8221145 0.8938045 -1.9649421 -1.4222547 0.5276525 -15.589219 2.969394 3.1284926 2.4143822 3.4055886 1.5293275 -1.1181955 8.512344 4.6501327 -5.3458886 10.895068 4.231823 2.824272 7.2634234 3.199228 -3.1772394 4.691239 -3.368385 -4.2508826 -0.037885994 -11.552444 -8.344468 -3.5855238 -7.093326 -0.067519225 9.481438 -1.9726336 2.4196465 -3.1170428 2.3179395 12.199906 0.5324634 -1.303007 -3.3783617 2.8254678 -3.8287013 -0.5856809 0.82907474 -0.9528933 1.72557 -5.813669 -2.516076 0.40427458 -4.161633 -2.3341236 7.373736 -0.81294197 -5.931827 4.5133395 2.5634043 6.2364044 6.802197 0.46123162 -7.7367105 -0.35384002 4.941644 -4.9555655 1.8756956 -7.875809 1.9056442 -3.6129577 -5.540592 5.042386 -7.221151 -1.2555614 -2.238674 3.2318826 1.6365436 8.335178 1.7171673 -2.7561433 1.6053808 11.759981 13.606493 -7.602697 2.8625336 7.0233893 3.4717684 -2.1774004 -10.583637 -10.670969 -4.951812 9.583494 6.5255704 -4.6060386 9.776376 -1.089979 6.803823 0.65806055 4.307122 -0.8911705 8.226725 -3.1245694 2.3029404 -5.114998 2.2353752 4.6134915 3.8680012 3.6098955	5-(dimethylamino)-N-(4-nitrosobenzyl)naphthalene-1-sulfonamide is a sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)-naphthalene-1-sulfonic acid with the amino group of 4-nitrosobenzylamine. It has a role as a hapten and an allergen. It is a sulfonamide and a nitroso compound.
119198	-0.37923366 0.996821 -1.9261903 -1.0546917 -0.94642115 -4.8545322 -4.1557484 0.8370934 -0.6437074 1.9862695 4.5450215 -6.5046115 -0.70682395 8.330627 2.6042948 -0.09267041 5.4942756 0.85837096 -3.9261215 3.2670288 -2.3853815 -1.4129725 -3.0106807 -2.450576 -0.5885906 -0.5507113 -0.7660725 7.120123 -2.7596486 -3.517241 0.38529587 -1.2942135 0.7160844 2.9031966 1.5167779 0.8461069 1.3253887 0.1949556 -2.4070818 -1.1173916 -1.4761982 2.0047007 4.0283585 -3.1948538 -0.5945724 -1.3524178 4.0999436 -2.1502573 2.4384193 1.5230185 2.6179924 -3.0804029 1.8129268 0.09265669 -3.0217896 1.6425073 -2.872368 0.077707335 -3.2689745 -1.3421783 1.2354417 -1.3574771 -2.3099992 4.398222 -1.1488369 -1.60847 -0.5215562 1.7323605 -1.2318544 1.5779183 -0.67952025 -0.50290996 -1.0966517 -0.4437275 1.058847 -3.3243227 -2.1591778 6.887962 5.120992 5.193767 1.6199706 -1.7459558 -1.2902235 4.060081 0.29526627 -1.8050427 1.7450106 -2.7552674 7.1028943 -3.924833 -0.18750623 -2.8970428 -0.66180533 0.1662656 -0.49978244 4.8534546 -2.1870039 1.9596441 -3.820599 0.5899432 -1.5550834 -5.6583176 -4.2179894 1.446379 2.3031766 2.5033865 -0.297408 -4.8767967 -2.3735206 3.5413125 -1.7739503 -0.6924864 -1.5785263 -2.6611886 7.2081857 -3.5352802 0.9378136 0.727071 2.5267048 4.3874426 0.3043118 0.26124063 -2.0510168 1.3932538 5.8816066 -5.5805426 5.004206 3.9534833 -0.26319426 3.4508247 1.2873768 -0.49877736 -6.8303676 1.6133329 5.672296 3.1826143 0.9511405 0.4974071 2.8941061 4.604294 -3.0907412 0.02646318 1.1386372 1.3286145 5.191865 -2.8742695 -3.969142 3.0800624 -3.1665342 0.9269152 3.3713617 -3.2097332 -7.572799 0.74457777 -0.9072972 -0.9120334 1.4883333 2.1777577 2.7700636 -3.516561 -1.6299814 0.23970729 -6.353393 -2.0875154 -1.0553792 -2.5646002 7.912406 3.1523285 -3.1214366 -4.0902905 0.45046866 2.3503335 4.6434255 0.63143426 0.6045871 -2.1698527 0.6751164 3.9061704 -4.110543 2.8159597 2.3290782 0.9057931 -4.3764033 -2.766442 4.277807 -2.6688395 -3.7456152 4.0023255 -1.823196 2.5805779 6.307428 -1.064479 1.3109899 -1.5770662 -1.4138644 0.1959523 2.2407591 -1.8048987 0.36760136 1.9099667 4.9186273 -3.8275099 1.6095495 0.756084 1.6707073 3.1399903 2.6434503 -2.3263564 2.0339408 2.425704 0.5120254 1.9748602 -0.8376026 0.8680159 2.1949751 1.3253094 1.561813 -0.29562056 -2.9983401 -0.35371798 4.516488 -7.8976755 -3.744928 -3.9018123 -3.629688 -2.2655778 1.193561 -2.672863 0.33600304 -0.19620107 1.8004229 3.9882157 2.3570318 -1.632447 0.19569695 0.56009656 -0.39304042 0.6470573 -0.87194586 -2.6730392 -0.96568465 -4.10894 -4.636699 1.3615799 -2.4047952 -1.4785268 1.3264222 2.2646425 -3.2608168 -0.44845167 3.456015 5.3995547 1.8741859 -0.87718 -2.871425 1.7262264 2.067923 -2.4137723 0.6914234 -3.6721904 -1.3959383 -1.2044811 -5.6348534 1.0490793 -5.3376703 -0.9408175 -0.5096805 0.5577953 2.4176445 2.5307186 1.9094323 -4.395268 -1.6178099 8.138114 6.78266 -2.9316485 0.1318545 3.1982815 -3.6025512 -3.2143667 -7.730421 -1.9085369 -4.0450506 3.6029003 1.9460738 -2.8039775 -0.8266328 0.44557983 4.2948966 0.7483575 1.506299 -0.62537956 8.422124 -2.0047488 -0.61995053 -5.556741 0.3865276 -0.59128547 1.4054871 2.7762718	Eseroline is a pyrroloindole that is 1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole substituted by methyl groups at positions 1, 3a and 8 and a hydroxy group at position 5. It is a metabolite of physostigmine and causes neuronal cell death by a mechanism involving loss of cell ATP. It has a role as an opioid analgesic and a human xenobiotic metabolite. It is a member of phenols and a pyrroloindole.
2826723	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Azanide is a nitrogen hydride and a monovalent inorganic anion. It is a conjugate base of an ammonia. It is a conjugate acid of a hydridonitrate(2-).
70652	-1.248883 2.587882 -0.9165535 -3.3768098 0.9207778 -5.9154625 -3.041738 0.97246134 -2.8917432 0.911024 4.2624297 -5.1368732 1.6556807 3.7563777 1.0998058 -1.1210134 0.61131173 0.2908998 -6.671775 3.6804116 -3.021107 -2.569412 -0.30953428 -4.3488197 0.2225341 -0.69482964 -0.44082224 3.6796644 -2.0414944 -2.4911726 0.17377742 -1.6667781 1.3837647 1.9770706 0.3645359 1.9676104 -0.20896542 1.8310099 1.1942203 1.3905698 -1.1708184 1.2922926 0.5375938 -2.6191273 -2.1235385 -2.495409 2.4180436 -1.0367473 -0.6834289 3.5625846 3.656951 0.7864282 0.27185094 1.942509 -0.37343773 -0.05858898 -1.119312 -3.092123 -2.0999186 -0.8774325 -3.2032335 -1.5379996 0.71486056 2.8456995 -1.6751418 1.5429909 0.39400294 0.53651845 -0.4890396 2.6255567 0.06513783 2.1810293 -1.5990965 1.207402 -1.9652569 -1.1969343 -3.1770208 3.881049 1.978116 5.0134935 -1.4257443 -2.2771952 -0.03212881 0.65287584 1.084936 -1.4060543 0.8238709 -0.39271206 4.495023 -1.111452 -0.8764121 -2.1986306 -0.72336704 1.3763856 0.2787974 0.871575 0.67312783 0.2257484 -3.752266 -0.25398403 0.7152083 -1.3683386 -3.2003021 -2.7174754 2.101232 0.3150893 0.5317152 -3.3716412 0.21662065 1.0477614 -1.9553015 -3.3413908 -3.8336449 -0.3465954 3.1580033 -1.6848737 3.518084 0.4920844 1.2488604 2.118089 0.7538185 0.009118166 -3.9631262 -0.69817865 4.121289 -4.192636 3.195405 4.36704 0.6930169 -0.024749644 4.516769 0.927438 -4.224934 2.0301244 3.6684902 1.4234236 -1.7088765 -1.0417995 3.6127987 1.3929102 -1.2691239 0.015119627 -0.4332673 2.1593277 7.152336 -5.4455137 -1.0955751 1.9584694 -3.9860234 1.7154421 4.8569546 -1.9080719 -6.517443 1.9872437 -1.781596 1.7090222 2.960453 1.8782663 1.5785863 -3.9182954 -2.7066312 -0.3405603 -1.0513474 -3.1159866 3.2286725 -3.0309837 8.224989 3.055935 -2.326078 -1.4200072 0.002483204 1.8810935 2.7886033 0.33725038 1.0978584 -2.349683 5.693288 1.082501 -4.7411356 -3.044069 4.9173346 -0.78166074 -4.267166 -0.71073043 3.7425442 0.73909605 -4.395882 1.0000792 0.5322255 1.7075554 4.4474425 0.77290976 0.846746 -3.1266882 -3.0819 -0.19386286 2.3268564 0.34377605 0.26985753 -1.2950126 -1.3674351 -4.764117 1.2388881 1.5985411 0.9352996 -0.19356546 1.1852937 0.3858024 4.2655473 2.5902455 -0.19015148 2.4151638 0.43211275 -0.06850526 1.4929987 1.9408673 -3.0961058 1.9216686 1.391966 -1.3226471 0.64000654 -3.3268087 -3.447627 0.20636424 -6.291621 0.72732407 1.797921 -0.4607578 -2.2266228 -0.11408904 1.9380782 6.083308 -1.0707673 -2.749707 -0.5671382 1.4100981 -0.39943925 0.08232618 0.2036843 -0.87085056 0.75565326 -1.0245216 -0.4528693 -0.4319982 -0.18757677 -2.7235737 0.24229667 -0.95449233 -2.8612552 1.3347962 0.952089 3.3594053 0.27960113 0.050169267 -2.1509423 0.75365853 1.9787533 -3.489146 0.4286675 -1.9033247 -0.7969277 -2.8279357 -2.4700935 1.5452368 -1.2784541 -0.4767786 0.16148818 1.2994665 1.5551347 1.3680834 -0.36467415 -1.1691024 0.91902745 4.359224 5.807938 -2.7001817 1.7926927 2.4171855 0.37348008 -0.46992403 -5.323524 -4.146965 -3.5560036 4.405558 4.088906 -1.8008754 3.4711602 -0.019510508 3.442623 -0.97699076 3.7580702 0.45293224 4.28811 -2.355781 -0.100718856 -3.9076815 1.274663 -0.3767628 0.8412803 3.283361	Methyl L-tyrosinate is an L-tyrosyl ester that is the methyl ester of L-tyrosine. It is a methyl ester and a L-tyrosyl ester.
56927782	-0.07687959 1.8988059 -0.9810007 -3.7536962 -0.17615263 -4.3907294 -1.3720945 3.895184 -1.4653533 2.4507196 2.6441321 -4.641034 -0.46085045 -2.1833851 -1.7903919 -2.2085893 3.0726733 1.3348285 -6.433059 3.303782 -3.9843612 -7.6876035 -3.8528523 -7.07389 -1.5036345 2.9775314 2.169431 6.551559 -2.282741 -5.4028053 0.61709696 -4.77439 1.8305229 5.5848303 3.683483 4.4480515 -1.691545 7.729326 -0.59135157 5.231304 -4.1633115 -0.69594944 2.043308 -0.09876382 -5.98649 -1.0965374 0.6720505 0.6785492 -2.4228034 4.723507 5.456994 1.4215566 4.4434056 4.575082 2.584353 -0.7780859 0.1543829 1.0221169 0.2536497 -1.642576 1.4120483 -5.0260887 1.6252655 5.629806 -0.9616125 1.3178856 3.392528 1.6015007 3.3857682 -0.34310427 0.62863284 1.7412161 -4.1916733 1.1590685 -1.2376825 -2.6036673 -4.671723 5.2620835 2.7622936 2.7488081 -5.240279 -5.4978986 -0.5831116 4.9602613 3.2934625 -3.0370662 0.18842411 1.3893659 8.188745 -3.597511 -0.33686087 2.7482455 1.1729474 3.3829627 -3.1845548 0.7114085 1.4234753 -1.434054 -0.5875008 0.7467046 2.6429524 -0.9737177 -6.359928 -3.561029 -0.4610353 1.0314333 -2.6060462 -2.2212658 0.7200943 6.3498454 -3.9743795 0.72502655 -4.864106 0.34185132 2.524958 -1.7841054 0.1375354 3.2851565 2.1770096 5.5120606 3.8735085 0.15666977 -3.957055 -2.2340505 3.83087 -7.721711 7.741117 6.577253 -1.1538337 4.484366 5.3366323 -0.5614871 -5.801079 5.1766505 6.858338 -0.3151185 2.679414 0.64238906 10.39674 2.7494612 -0.7366426 -0.39307812 -0.47965166 5.7527666 5.8308516 -7.7862277 -3.0058856 6.763882 -4.903468 -0.5433861 1.8026476 -0.23329884 -5.173366 1.2929469 -1.2508173 0.4918899 7.1850824 3.9608364 8.554337 -3.1687229 -9.908294 0.5580851 -4.9850736 -3.9389596 2.449135 -3.809151 7.847282 5.6276197 -5.603459 0.6315282 0.6856564 3.6663206 3.9145122 0.72341067 -1.9979376 -1.4351963 7.792693 5.915768 -5.6003094 -4.2467384 2.2459564 -0.2904988 -5.9909215 1.8334292 4.670819 2.67378 -2.5608273 0.7331581 1.8432604 4.247195 5.8605614 5.095063 1.6053458 -0.768662 -2.4375818 0.63451934 3.925297 4.185119 2.083011 0.015248351 -6.122443 -1.7328023 2.5009341 5.7614064 -0.212962 -2.2967758 2.3556938 0.89034146 0.76337445 2.9085426 0.89109033 -0.69928753 2.6548252 -4.1909738 3.5039675 0.6429181 -5.492185 -5.057343 2.068975 -0.19600695 0.9070104 4.0372424 -5.979966 3.0297263 -7.6516 0.27126154 -1.3913091 3.1161585 -4.9225388 1.9524354 -0.26909286 0.19073302 -3.0326507 -2.2902935 0.38920036 1.9053733 4.140678 0.77766466 -3.2656813 -0.9684671 0.27603272 -2.6990442 -2.6497197 -0.13904339 1.745311 -2.3651762 1.8744752 -0.0933523 -4.932473 0.7374824 7.2938037 1.5016462 -1.0334879 1.4180698 -2.3517442 -0.015607566 6.3598623 -3.9414842 -2.2660763 -4.2128277 0.032607347 -6.440651 -1.0134382 -0.71266365 -0.27090326 -0.68557036 -0.0121327955 -1.0907726 4.759619 -1.734628 -2.70297 -1.113552 3.998614 3.6266894 3.6810842 2.2802916 -3.7513185 -2.3191895 -1.587126 -1.8852115 -7.082422 0.40042198 0.6601541 0.5428901 4.194403 -1.647711 -0.06860768 -1.0374184 5.1068945 0.4001006 6.955305 -2.5041056 5.746583 -1.1110381 0.98277 -8.274442 3.0145307 -1.3408829 2.598879 5.9587846	N-(8-carboxy-3-oxooctanoyl)-L-homoserine lactone is an N-acyl-L-homoserine lactone having 8-carboxy-3-oxooctanoyl as the acyl substituent. It is a N-acyl-L-homoserine lactone and a dicarboxylic acid monoamide.
45266520	0.9633436 3.3982153 0.8845968 -1.2601382 -1.8425726 -4.050271 1.5395151 2.850487 -0.658412 2.912291 2.4807343 -2.9504087 0.50325376 -0.7429187 -1.1563802 -2.448751 0.4220578 0.15073264 -3.7630582 2.689795 -3.7831395 -4.5901546 -3.594015 -2.6611075 -2.8752458 1.8308783 1.2688904 2.757299 -1.9248861 -3.0956724 -2.501 -1.908473 0.875879 2.287139 2.3958015 1.6820446 0.25555393 3.0256715 0.36392742 4.4908175 -2.2830114 0.6607332 -0.37368143 -0.55257094 -3.983443 1.8976128 1.2727497 -0.18842968 -2.4577332 -0.37058318 4.7618837 -0.12547934 1.3386858 2.4378734 3.934766 -0.24178363 0.7377652 -1.3248699 -1.508966 -0.9102592 0.7806045 -2.107951 1.8777604 2.421085 -1.8789213 2.0315418 1.4232271 0.6560074 2.1494355 -0.024950907 1.4043658 3.0426435 -5.4957185 0.20303696 -0.981867 -1.4764625 -3.1466596 -0.8265587 -0.07929581 1.0621518 -2.2290688 -3.4143813 -1.2542429 0.37316173 0.53503644 -1.5594994 1.4609318 2.7558742 1.3702431 0.4284214 -0.57050514 1.3951088 0.8989791 2.0924215 -2.319619 0.97943234 3.6751416 -1.8693864 -0.15985963 -0.8891792 2.813384 0.9794421 -2.7396185 -1.7629977 -2.471153 -1.845832 -0.51854044 -1.1251186 1.2195066 4.0661325 -1.8358904 -1.2777756 -2.54912 1.0691866 1.385702 0.6215185 1.3548614 -0.3262763 1.3476493 1.3084607 2.1907558 -0.54224056 -4.0873446 -1.031661 -0.22534412 -2.4111972 4.4467893 3.8994331 0.39520234 2.307914 3.478611 0.3925569 -3.6784346 2.1041555 2.938083 0.12829812 2.1584418 0.10596503 6.3470616 0.84275985 0.18448722 0.3080659 -0.7382441 3.4855368 4.715253 -5.506455 -0.26597443 3.9241276 -1.2350421 1.3781459 1.1418343 0.47842336 -4.7201943 -1.3605565 0.52289 1.7608913 4.9639063 3.0969 3.5704901 -0.6841073 -4.4804654 1.6961817 -2.546553 -2.2302217 0.71638024 -4.1274195 4.759994 2.170736 -4.0063963 0.61173975 0.9717463 2.8410652 1.8827629 0.1837691 -0.077835664 -1.454572 5.4409184 3.3364978 0.3726548 -3.2475228 1.7941015 -0.6184727 -2.7155273 0.20590791 1.8667014 -0.027498528 -2.2552388 0.83052015 1.216424 0.51433337 3.6561944 5.2087183 1.9313127 -1.7331098 -2.5720274 1.4237491 2.5757213 1.0324318 -0.88202035 -1.0251489 -5.151806 -1.7247947 2.6761997 3.7998567 0.22570412 -0.45597184 1.6719648 1.3651688 3.2344196 3.6591458 0.41024482 0.47749484 0.352882 -0.31104484 1.9226147 -0.36257195 -3.4336107 0.05045864 4.1388216 0.31337634 -1.0296886 1.4514515 -2.496323 2.4195054 -4.3907027 -0.55070895 -0.49248344 1.1554052 -2.371022 0.2543116 0.60674465 2.4930172 -3.0388982 -1.3842367 0.75299054 0.10634267 2.7848966 -2.0759218 -0.8147502 -0.51891816 1.6437811 0.62786794 -0.5227849 -1.169901 2.088778 -3.061285 -0.73062277 0.64055896 -1.0558585 -0.16293353 2.675483 1.0392393 -0.418839 1.5528833 -0.2779585 0.8563793 1.6900012 -2.964352 0.40405044 -0.5517995 0.6185554 -3.1083846 -0.3875775 -1.6391886 1.1802139 0.26986045 1.7161746 -0.44043642 1.8910204 -2.73831 -1.1976016 2.514314 3.6763952 0.37203717 2.7885742 0.7760273 0.31768957 -2.9295163 -1.3420237 -0.19579066 -0.2957602 -0.7295778 -2.1334708 -1.6524912 2.0911794 -1.3988333 1.0013251 -0.28657192 0.45146188 -0.0066781044 4.8153324 -1.0323677 1.2163482 -1.9795576 0.018732257 -2.0805209 -1.0077611 1.2609085 3.6853335 1.7122779	4-(hydroxymethylphosphinyl)-2-oxobutyrate is the carboxylate anion of 4-(hydroxymethylphosphinyl)-2-oxobutyric acid. It derives from a butyrate. It is a conjugate base of a 4-(hydroxymethylphosphinyl)-2-oxobutyric acid.
25085242	-3.6230896 19.193296 0.8292579 -40.29767 -0.06067562 -38.732483 -5.033865 18.878569 -19.813665 6.87492 16.049414 -29.700329 4.356034 -20.511097 -6.1575246 -22.816439 -0.021456443 -4.875158 -33.70929 20.531187 -33.090984 -26.808077 -12.433028 -35.402905 -12.252183 10.977073 26.009495 17.085201 -19.950758 -35.052166 -1.0623338 -18.018753 0.86613834 30.219202 11.02007 23.873688 -2.6299343 25.681492 1.5456996 42.973053 -16.189867 -0.8483305 -7.4184356 -3.5139837 -44.56026 -3.7290335 2.4009013 9.203677 -14.278678 28.943338 27.32137 14.430354 6.1165485 21.318567 22.770414 -5.054389 19.534744 6.278414 -3.9136653 -13.086025 2.099052 -16.50688 31.574799 16.967146 -22.76558 18.770063 23.027397 12.180459 1.8142401 5.7223706 5.2711697 26.592566 -34.892117 4.7538466 -18.537813 -4.5500283 -21.748478 -5.14558 5.8171625 29.493353 -35.25752 -25.961681 -18.033525 26.928246 22.861004 -18.918615 -2.5623493 20.834063 26.377724 -0.030881405 -4.694126 2.2245643 -5.1001873 25.760569 -1.2110847 5.8068676 5.1742373 -7.3339977 -19.159798 9.568467 11.227974 9.931211 -20.849487 -19.145395 1.4790869 -15.170562 -15.985958 -3.1041458 -4.7586875 27.88579 -29.70074 -17.550753 -28.326683 7.2845697 8.63996 -12.341014 9.77486 23.483488 3.0420566 26.536276 14.514967 -5.592878 -19.054012 -4.7900043 18.785555 -31.73081 41.864735 44.462124 -3.55838 14.7867155 44.617973 3.5281394 -25.131727 30.484962 25.688591 -12.349575 -14.320811 -6.2956166 56.372387 -0.32764423 -6.0076237 -15.534664 9.347885 28.473795 39.870785 -47.51299 -7.443586 22.74777 -29.753725 -0.68961304 15.987949 -8.072702 -19.536879 13.128912 -5.268979 -2.1156754 32.12622 18.87173 33.533848 -18.1513 -45.31931 -0.22641821 -16.823786 -27.14921 13.163282 -30.161049 48.76869 16.171692 -24.859463 0.956246 -12.484905 20.642408 14.042803 8.178776 -1.0651643 -16.250904 49.904366 41.207897 -47.25503 -52.100346 30.560696 -9.657815 -22.792341 19.70978 26.518475 17.076569 -14.80408 6.7287946 14.724344 27.112625 36.31198 28.3236 9.015112 -19.200525 -14.832318 2.628008 19.553097 17.187292 9.276266 -9.258201 -24.652693 -19.721355 9.282509 26.161734 -8.825518 -12.367712 23.30308 17.680927 21.931438 20.745136 6.9412727 5.1944 5.3876586 -9.180652 14.451048 14.645388 -36.340603 -3.7847764 17.646255 2.689797 2.7297401 16.96055 -22.427443 15.105103 -38.874912 7.6532617 -6.3085966 16.087044 -31.572588 18.240574 -0.5687744 9.35968 -37.527725 -17.319828 11.93522 12.712775 19.46835 -0.65992385 -6.5086207 4.409711 18.168043 4.685748 -4.267249 -4.928428 11.839364 -18.75467 -1.464849 -5.861125 -20.657537 13.011852 38.201553 14.596902 -3.8143268 14.553248 -17.026615 -0.059240177 36.882637 -13.297003 9.277205 -8.225286 8.706561 -31.90431 -8.704599 0.80481803 4.2712 4.286113 11.681578 20.104506 27.704742 -17.564026 -11.231016 2.1367338 17.197899 23.331192 31.895273 -9.304069 -8.550542 4.4640765 -11.98267 -3.7140548 -26.882185 3.5635374 1.2911841 11.1947 30.951838 -0.54177654 5.4281216 6.3013244 18.358183 -12.490071 47.511158 -11.410162 26.213348 -14.443052 -7.9193177 -34.14421 7.107393 2.6723037 24.206264 16.877453	DSGEGDFLAEGGGVR is a fifteen-membered polypeptide consisting of Asp, Ser, Gly, Glu, Gly, Asp, Phe, Leu, Ala, Glu, Gly, Gly, Gly, Val and Arg residues joined in sequence. It is a conjugate acid of a DSGEGDFLAEGGGVR(3-).
121225527	0.7449467 14.980983 -0.78197676 -23.23031 -8.53532 -25.713371 -4.9901166 13.970959 1.8599489 24.698608 19.648073 -16.544577 8.208296 10.849406 13.470785 -21.84828 15.017739 -5.357605 -49.88787 -4.423588 -6.344448 -28.822582 -22.394468 -27.96944 -18.76155 -0.5580998 10.605583 46.56926 -13.018848 -23.456564 -2.6695056 -3.9003425 8.476088 14.302649 39.12159 13.47514 -4.6626663 23.06925 2.8055627 1.1306801 3.5184083 -3.8751812 -1.89082 -19.298176 -25.491945 9.572994 0.8694679 10.72373 -5.6148624 27.841845 28.97426 -12.880322 31.912897 25.093498 30.1705 -10.500778 -10.842885 1.1350962 -8.899965 -20.513561 18.682219 -22.654238 5.399115 31.894829 -15.957463 11.191058 13.556809 -7.051553 22.378267 -7.3278637 13.825666 15.685522 -41.856606 9.70876 -9.320425 -2.84848 -34.809048 15.227571 10.824023 -9.668922 -25.99746 -7.7981668 -13.762277 12.549047 9.712204 -2.778597 13.935427 -1.217145 26.291517 -8.536021 -5.0851774 10.89517 24.359291 8.101918 -6.04137 -3.6654358 26.143972 1.5566748 11.831117 -6.3326592 19.577494 0.15441266 -31.357458 -12.175767 -7.6835957 12.940579 -4.6726255 -6.016496 17.654093 20.812704 -19.405115 10.166603 -26.916086 -4.510419 7.429492 -16.143114 -15.453974 12.5714855 24.186346 37.01495 33.150185 6.3590636 8.152241 8.06071 12.770202 -57.358227 39.93826 32.959587 -13.657894 32.426502 16.813528 -0.2850039 -37.3292 31.997889 41.950844 -2.9118109 4.1463447 5.506407 63.37083 35.29709 -23.285368 -1.0713644 -1.9606638 23.704601 36.93896 -67.71732 -11.413856 28.111197 -47.549786 6.5240483 -5.9587865 3.927207 -49.059444 19.157799 11.818729 -0.541876 32.23131 42.47537 59.52517 -19.827501 -53.72204 11.33387 -18.724237 -24.399902 14.619765 -7.1655045 28.458927 33.6121 -32.42922 7.547193 19.639454 37.957283 4.930374 7.289923 -18.96583 -10.827383 46.387745 35.87878 -14.726012 -19.133883 -8.525113 4.028961 -27.945282 -1.8376282 22.212763 5.386754 -9.8505945 -4.46369 4.90008 5.8325844 8.380356 39.822098 14.175567 -4.816449 1.4386338 9.7284775 20.87417 2.54009 5.6147375 14.20849 -7.087202 -2.2158258 18.351887 27.928175 2.5713804 -5.7955117 6.035215 -8.423314 9.173799 11.025939 -15.20982 5.706644 -5.147553 -25.870031 5.037377 0.84222424 4.260479 -2.7435029 29.061764 -8.2094345 -3.4604592 24.939142 -21.168737 20.258463 -36.706795 6.4339504 -18.151249 10.0922165 0.68688107 13.181085 1.5989089 9.849573 -10.938557 -16.334206 8.5046215 5.2731266 20.921457 -16.950457 -24.201488 -26.221523 -4.0177994 10.72074 1.1923094 -16.029339 3.8312004 10.955201 1.4853195 -5.637034 -11.189181 20.5929 12.12366 0.8947306 -1.8069564 7.6964097 9.345008 0.3483095 14.262681 -29.346008 -13.229751 -4.895069 -8.351005 -32.854893 -8.399918 -3.0888119 6.488932 13.183507 15.481615 14.880154 22.662418 -11.422796 -11.974517 -4.556657 15.991374 7.669719 15.998111 32.165146 -3.8848186 -6.9818673 18.51851 7.588087 -24.68765 21.44763 -15.924997 -5.1046715 26.526789 -12.651383 -7.1549625 -9.148681 36.379173 21.061983 30.001104 3.699931 29.002052 3.0784054 4.2931385 -30.196472 0.14990601 10.824946 15.734151 11.142024	N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-) is an N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate base of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.
56927790	-1.314658 3.2430115 -0.5544484 -4.8504 -1.7007085 -6.602189 -4.828464 -0.05382526 -5.2401524 4.514794 8.059305 -7.0239496 3.1658304 0.10815996 2.03081 -3.863444 1.9976197 -2.2014885 -11.378109 6.5251684 -5.585075 -4.262653 -1.6183517 -7.32932 -4.792869 -0.19745806 2.3221655 7.7883425 -4.988576 -7.8613205 -0.12605184 -2.806544 -0.38469714 7.5001836 2.9878592 5.3377233 -1.9982579 5.2848015 0.6822901 5.250226 -2.147241 2.709471 -3.10194 -2.2441401 -2.7733023 -5.8992424 3.982302 -4.1899166 -1.9664999 5.805094 8.750515 1.2385503 3.654923 4.435526 5.288812 -0.13419423 0.41511768 -1.7075078 -3.3748856 -2.4705565 0.83158046 -5.7984104 2.523617 7.353875 -1.6935418 1.9588531 4.4272146 0.856528 2.7405345 2.646819 -0.6122737 3.859367 -7.986003 2.0900025 -3.6582723 -0.7468107 -8.164496 3.989248 1.6831245 8.056439 -6.025575 -4.886877 -1.7145541 5.758369 2.8586862 -3.2026339 -0.1803973 1.1848054 10.634693 -0.8901106 -2.5576236 -0.3057158 0.984744 5.9034853 0.46596342 2.1185257 2.6747403 -1.05875 0.902108 1.0103863 2.0226357 -0.79365253 -4.873204 -4.489047 2.0621722 -0.09125957 0.21893129 -5.423076 -0.431221 7.373378 -4.316957 -3.9816506 -10.504968 0.49993628 3.194675 -1.2861464 0.90203375 3.7128947 1.4283916 3.292036 3.9661202 -1.8507996 -1.6006951 -1.2879915 6.1090527 -9.784298 9.50072 6.7638946 0.163335 6.2835546 8.579673 0.23540403 -6.5256195 10.1971 4.373184 -2.268753 -2.8103268 -1.0555754 7.598487 3.186768 -3.5621974 -2.3877919 -2.474113 3.4655204 10.741632 -10.896183 -0.9568222 4.5441213 -6.3962445 0.31680816 2.7725384 -0.8544719 -5.271265 4.562076 0.6889037 0.60436827 4.847657 3.596834 7.430138 -6.313166 -10.070712 -0.9944402 -4.232631 -4.0573034 6.9657216 -4.6834564 12.438394 8.416205 -7.8200917 -0.6592879 0.5418054 6.0179076 2.7857223 2.4974506 -0.82145035 -3.8336906 10.149813 8.837196 -8.121085 -9.42604 5.580578 0.31243604 -3.5445447 1.8875115 3.7789538 1.9049705 -4.8896146 2.7166479 2.4407136 3.4166203 3.8109326 2.0260854 2.5109472 -2.471273 -1.8418462 -0.6756886 5.1914277 1.2623221 2.0114007 -1.0422838 -4.058594 -4.1262016 2.5918133 6.9315634 -0.7603615 -2.0085974 2.1679676 2.672301 3.9933493 3.8768673 -0.93103397 0.18017206 3.172035 -2.3832781 3.2881715 5.2526507 -6.9155746 2.6781938 2.9066148 -0.31853497 2.0502667 -1.2796338 -3.7275124 0.64007854 -10.380134 2.6575716 3.0984905 1.4652787 -4.1053667 1.7666678 2.4436274 5.440671 -4.2966223 -3.7837853 0.5408155 1.8904569 -0.3015504 -0.62483513 -2.6325305 -0.5511816 3.9642658 -0.45588094 0.97794616 -1.9523146 0.31414095 -2.8065681 2.4787216 -3.1625035 -4.8774014 3.2972605 3.8226898 2.5688124 3.4326377 0.29998636 -3.6029668 1.3782856 2.8915243 -3.3425367 0.66566527 -2.312857 0.33708894 -4.873441 -4.7594843 -0.5115055 -0.81193316 -0.05092518 -1.9912939 4.0889053 4.615224 0.5815319 -1.6974432 -4.3983974 2.5895371 4.0736313 7.6391125 -5.650432 -0.09376408 2.055314 1.089061 0.47469273 -8.849597 -1.3440777 -6.4887867 5.90949 8.365417 -0.33602864 4.299121 0.9360424 4.180292 -0.4596542 7.6139526 -0.54286146 6.394737 -4.5037317 0.6094346 -7.180965 -0.45489419 2.3208046 1.9633378 5.882467	N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-3,3-dimethoxyalaninamide is a monocarboxylic acid amide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is a member of furans, an oxime O-ether, an acetal and a monocarboxylic acid amide.
86138	-1.7687346 5.8110824 -0.13690853 -3.6815515 2.2456014 -5.9997573 -11.9104395 4.767081 -4.2978654 4.6765103 5.300269 -5.0288296 3.0784774 6.642539 2.5057461 -1.9072031 3.728997 3.2304497 -12.329666 4.0092635 -6.5727124 1.203958 -2.4616344 -9.210704 -2.6002238 0.21889083 -2.670256 9.12222 -2.2507071 -7.032688 -0.8662685 -0.2313223 4.350521 3.4245248 1.5288799 2.2638257 7.693407 2.8735273 1.3350394 -2.4336145 -5.092266 -1.1744833 4.077525 -4.055613 -6.641654 -3.5802352 8.508259 -5.1816435 -2.2268624 0.010119446 7.7630796 1.9865 5.874033 2.242572 -2.9002175 -0.10592142 -2.7297456 -5.988561 -5.853526 -1.7300129 -1.2397338 -2.1912355 1.3880646 5.9591775 0.43620694 2.4768558 -1.8201289 -2.6854043 0.06051696 4.5629807 -1.8539591 3.7540567 -2.5742939 2.2300718 -4.3977413 2.1894512 -1.7385466 4.784805 6.3413563 7.010591 3.6235695 -1.0001404 4.2112117 2.6510983 -4.420041 -1.951068 6.110379 -0.7135204 9.338709 -1.5910387 -2.028765 -9.722349 0.90097606 -0.4931448 1.6855592 1.3326594 -1.4716341 0.27282828 -6.8388324 1.6551539 -0.7077892 1.1877512 -3.3462412 -2.189102 0.4970165 2.4386604 2.893718 -1.4217577 1.1096057 6.1670165 -2.180235 -5.948506 -5.682623 -6.5046372 5.5799613 -3.4852624 5.030092 3.8016162 2.1582518 6.078367 2.713546 -4.7376647 -6.298242 -0.07831164 7.344044 -6.0417624 6.2532353 6.892318 3.717626 3.106346 5.8641415 -1.8635657 -8.830142 3.9299836 7.8143225 3.7948616 -2.5521104 -5.26398 3.2128937 2.6231775 -0.6898413 2.1660666 5.923197 3.6359363 10.177405 -11.227933 -4.312024 5.4139624 -10.974515 2.5691285 10.301276 -7.4526763 -9.659997 2.490258 -1.7658931 0.65891 2.5577786 2.3340034 2.2383478 -5.1896224 1.0198152 -1.0248456 -6.466054 -3.1843836 2.324646 -5.073299 14.782205 5.0983396 -2.1127887 -2.9225543 -1.3896165 -2.427384 8.5442915 -3.3574011 6.8273926 -7.3254247 5.358801 -4.925187 -8.702136 -1.1958816 9.4678335 -0.6128849 -2.2539768 -2.6999788 8.443363 1.9403036 -7.896966 3.2814283 -3.4563296 -0.9915015 13.841869 -1.7588379 -3.6137865 -4.9317155 -2.5316625 -2.042048 0.41192776 -2.0789537 0.90642184 -1.393701 4.1153917 -9.885948 3.3953986 1.0253235 0.4781592 1.4164159 0.29746705 -3.6427453 8.193658 2.3266735 -1.0542125 9.684918 4.75293 4.216992 5.7656736 4.22125 -4.2419753 6.2320957 0.7871293 -1.4619235 6.25324 -13.770203 -8.185004 -4.6772575 -8.79305 1.8457909 4.427961 -4.9723516 3.424721 -2.627027 0.847937 10.803756 2.5104878 -1.0960848 -2.6475391 1.9137481 -0.3787087 2.1483946 0.67771906 0.5734902 1.8648007 -7.4174266 -3.6585732 0.9055152 -0.8421237 -1.2068167 5.1088157 -0.9837254 -8.0494375 1.6541222 2.7573507 8.035491 9.97708 -1.3185999 -6.093247 0.21976987 3.9674137 -7.5087814 -0.9417197 -7.4236765 -3.0126183 1.1665912 -5.7536464 2.106643 -5.0468645 -4.1844044 -1.8768755 0.8585321 1.5658301 3.9773085 1.512994 -1.9528044 2.24011 9.481845 15.328224 -6.795067 1.9651798 7.250251 -3.3489387 -0.51948893 -6.8759923 -10.008496 -8.8660755 5.552389 3.135854 -1.3964639 3.6171112 -5.0650444 2.7393878 -0.32934478 4.5701923 4.96461 6.859942 -4.657025 3.3207414 -4.178298 1.2731395 5.2566595 2.4447806 3.1467597	4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile is a member of the class of triazoles that is 1-chloro-4-(3-phenylpropyl)benzene substituted at position 3 of the propyl moiety by cyano and 1,2,4-triazol-1-ylmethyl groups. It is a member of triazoles, a nitrile and a member of monochlorobenzenes.
5459941	-2.0381541 1.0911256 -1.0118785 -0.5050491 -0.9843615 -5.787187 -0.048001975 0.27287203 0.79991466 0.4999956 2.8043008 -3.3127806 -0.9649967 1.7268804 1.4575429 -1.5759853 -1.0213076 -1.4006584 -5.990821 3.3188267 -4.1374664 -2.4758966 -0.6615009 -2.5211966 -1.6413198 -1.317672 -0.045427673 2.750728 -2.5954266 -1.338544 -0.88097703 -0.9778243 -0.3438446 4.118116 2.000338 3.0193417 -1.3594515 2.313329 -0.6627019 0.7357428 -0.95365626 1.2699258 0.112933815 0.4950137 -3.1971838 -0.68148124 2.2209442 -0.3867091 -1.2748408 4.2279863 2.0965068 1.7612972 1.8459547 2.0954866 0.8355032 1.784307 -1.4059671 1.7542179 -0.46370056 -1.9404275 0.2823239 -1.9452397 0.97469544 2.2907193 -4.0148535 1.660189 2.309489 0.8411493 1.5076873 0.40347865 1.1284575 1.1463145 -1.2022077 -0.50054395 -1.705535 -2.0614924 -4.076127 3.1356375 1.7689085 4.2124414 -0.062759474 -1.367112 -1.1322054 2.2207084 0.17587714 -2.3011317 -2.695792 2.1079555 3.3680677 0.06938177 -0.85217994 -1.4992665 -1.8075281 2.4947324 -0.15716644 1.2647498 3.307308 -1.0490744 -1.5355518 0.9219082 -1.2549142 0.44949743 -2.635848 0.26876646 -0.15730992 -0.45303348 -2.9246 -1.0105038 -0.24287632 0.87949574 -4.3609247 -1.6046011 -0.33865017 -1.2705117 0.2566063 0.058193132 0.7149226 2.6721163 -0.3922122 3.8652213 1.9688525 0.66066116 -2.6680036 -3.1608214 1.6726617 -1.7030358 5.074272 1.5300441 -1.375816 0.72830397 2.0098612 -0.5730958 -2.1037066 2.7889163 1.7007549 0.11918989 1.6499414 -0.92924136 4.0012026 1.0191365 -2.7625368 -0.1662614 -0.52793705 0.13431953 5.7660413 -2.8668833 -2.8075316 2.542189 -0.5732508 -0.33078602 1.4794667 -2.5220819 -0.4162791 -0.12378083 1.3831056 0.9171694 2.5465913 0.38362935 2.524003 -0.335965 -2.0454822 0.5117072 -1.9700915 0.100936696 -0.558939 -1.8328748 4.9909654 1.05595 -2.8965456 -0.7299549 2.1943393 2.9059465 2.0477219 0.3280254 -0.99808717 -0.24581221 5.1774936 4.0551662 -1.9634873 -2.6613762 0.19360936 2.0193422 -2.7716017 1.2656565 2.0200715 2.3198173 -0.60919505 0.6711333 1.5861224 1.0458047 3.165239 3.1406524 2.9428833 -0.17519008 0.25443712 -1.6540421 3.1348605 1.0142727 -0.19902359 -0.8812424 -2.6503947 -1.7325476 2.8369184 3.5809221 0.38314462 1.3483604 0.7437644 0.63667256 1.7718276 2.805667 -0.92774314 -1.0791821 -1.8996735 0.12606919 1.4929882 1.0151005 -1.2490103 -0.72461444 0.78062177 -0.38695496 -2.2275593 0.07803331 -3.0310223 1.9810938 -1.9982398 -1.7352679 -1.2124317 3.1782427 -0.044510383 2.3329632 1.0974956 4.258336 -1.1669638 0.59253794 0.28373912 -0.34714893 2.0090966 0.22908276 -3.7468538 -1.1240577 -0.74711645 0.42948002 0.20769069 0.33137432 -0.12854889 -0.21684028 1.5118486 -1.809842 -2.1558175 -1.08316 1.0318862 1.7160506 -0.13155365 0.789629 -2.0396535 -0.108257204 0.81712687 -1.7148398 0.63848996 1.1982114 0.35521162 -1.1616668 0.9372895 0.34505725 -0.23723131 -1.5632755 1.629971 0.8070981 0.58713704 -0.01404649 0.7450393 -1.9885982 -0.015908688 3.864921 4.662787 0.6822256 0.19672076 -1.1533161 1.314138 -1.4942505 -3.3726373 -0.7183008 -0.5992373 2.9752252 4.5781507 -2.1574142 1.2067422 -0.40370092 3.470283 1.0987785 4.9112034 -2.7876437 3.9204037 -3.235997 -1.2389232 -2.6625237 -1.9049455 -0.6099269 3.4834888 1.2503283	(S)-2-O-sulfolactic acid is a 2-O-sulfolactic acid. It is a conjugate acid of a (S)-2-O-sulfonatolactate(2-). It is an enantiomer of a (R)-2-O-sulfolactic acid.
11629002	1.391264 1.767267 -2.4902544 -2.4638152 -3.2055466 -2.2091968 -4.587288 3.2113013 1.0003039 2.60786 6.5177093 -5.5829563 0.7406402 12.696736 2.3967576 -2.8448708 8.484858 -2.0495672 -10.907175 2.6587207 -3.9985564 -4.207099 0.37301117 -5.282902 -3.9193468 -2.779474 1.3540045 8.871629 -2.0731125 -2.609073 1.1849697 1.549826 3.8283277 7.5020666 2.1157758 5.470921 4.1590724 2.5690486 0.54083276 -1.900235 0.376562 3.238659 -0.41743305 -8.037237 -0.7878566 -1.2844309 7.8249564 -3.8145804 4.02416 4.4355063 5.207453 -1.4992132 4.102865 4.623628 1.0299133 2.7152696 -0.7593409 -4.9595466 -2.833068 -2.1885502 1.7078314 -1.8933487 0.6295032 3.8259344 -2.7138865 -0.8466778 2.1403332 2.1620286 0.55395603 2.2852206 0.8503616 1.7727511 -5.7164955 0.05796559 -1.696228 -0.7580646 -5.090779 5.0956864 9.331516 4.63905 0.21868035 -1.730623 1.1324345 2.807142 0.7250912 -1.6974721 0.7516141 -0.44551253 7.9308586 -3.3267705 -5.277194 -4.7630086 2.0071104 0.975689 1.1623796 3.4439917 4.273898 2.81668 -1.3437686 2.3589232 0.48246557 -6.015289 -2.1430118 -0.5354601 -0.89708304 1.4061048 -1.2151768 -0.8112842 2.8042529 3.8170755 -4.5562196 -1.9031209 -5.7059317 -4.749095 2.1841152 -3.2704318 1.8310925 2.1543891 1.7449979 6.1195736 3.5528693 -1.6572611 -2.0180843 -2.6988342 3.6147068 -7.1799397 8.884486 3.5497694 -1.3960294 6.03889 5.0180755 -0.71149737 -10.379381 1.8296806 8.014018 3.4042375 -1.3785324 0.3445791 5.9483356 7.9446845 -6.4775906 -3.112391 -2.9212356 4.8452735 7.9868026 -10.827027 -3.9577975 3.3115926 -7.097706 1.3798687 3.0483468 -3.8672872 -12.718307 3.9440398 -1.3789635 -0.8738333 3.1282973 3.0500247 2.9236686 -6.9643393 -1.6027284 0.9346232 -4.9459014 -4.776797 1.839953 -2.3753195 7.081887 6.999118 -2.975576 -1.524542 1.6690767 2.2606647 5.620254 -0.04299842 2.6791503 -4.2990484 5.536544 4.4149275 -2.337656 1.24666 6.277012 -1.2008008 -2.5257223 -1.5364031 3.0024953 -2.1991746 -6.9878387 4.225367 0.25008845 0.7847681 6.534402 0.15308289 -0.0256463 -2.924195 0.96825045 -1.9578092 -1.034139 -4.6557837 -0.42154294 0.39776945 1.286864 -3.4734712 1.3705107 1.7401822 -4.8597474 2.969247 -1.5508952 -2.3645725 6.506086 1.7764993 -0.7643068 6.3866334 1.1632473 4.0129156 4.5239925 3.4082856 -0.82037306 4.893857 -0.64165425 0.7023122 2.3480585 -7.0242033 -6.8453555 -1.4233885 -7.0102863 -2.069048 6.0330615 -2.119534 3.7990239 -3.5160756 3.5454261 9.938044 1.2465603 -4.1154733 -0.6914009 1.8360211 -0.10458347 0.8899704 2.4382133 -1.1688685 2.2819011 -1.4975673 -1.079417 0.1925546 -0.26893747 0.40143424 4.985137 2.55836 -4.3212643 -0.055474594 0.5210427 6.682383 6.603116 -0.8355365 -5.682937 -0.8753704 1.5425261 -3.6370096 3.332832 -4.6965127 -0.84856206 -0.26633957 -5.3233457 2.3173978 -7.1318746 1.5230646 -1.0328113 -0.27267143 0.8224302 2.90511 3.4942577 -2.4555566 2.779883 7.383234 7.9493084 -6.8149195 1.2996324 4.3407736 0.4844611 -1.3507712 -8.934352 -3.5597248 -6.447522 4.5288835 3.155166 -2.8521304 1.4028875 -1.4852599 4.0286756 0.9575634 4.159503 2.10812 8.278727 -5.030365 -0.053787157 -7.9124165 -0.062112108 5.228955 -1.2409664 1.7496725	Tebufloquin is a member of the class of quinolines that is quinoline which is substituted at positions 2 and 3 by methyl groups and at positions 4, 6, and 8 by acetoxy, tert-butyl, and fluorine, respectively. A fungicide developed mainly for the control of rice blast (Magnaporthe grisea), it has also been found to be effective against fungal diseases in soya beans and tomatoes. It has a role as an antifungal agrochemical. It is a member of quinolines, an organofluorine compound and an acetate ester.
50909841	-6.0230026 10.593968 5.7613316 -1.519831 0.70991814 -32.29619 4.2682333 -1.3495274 19.391186 7.7220554 -0.45083854 -7.761381 -15.839308 9.944037 8.486577 -4.105212 9.211825 -15.287009 -38.717327 18.233953 -9.812961 -25.98907 -18.499485 -7.914892 -13.959144 3.464879 4.6438217 10.359728 2.7841585 -10.609236 4.510636 -3.558035 4.66805 14.641847 27.474258 0.6210009 -8.822553 16.850424 4.043107 0.5686811 -17.361914 7.3507886 -3.122904 1.3963242 -5.1695023 -0.69421744 -1.6982008 11.812428 -1.6035966 34.884605 12.06122 -5.3203063 17.183975 2.738169 25.883718 0.31036466 -6.5973506 17.081661 -6.150709 -3.6550348 7.859721 -11.682399 2.557436 8.901075 -11.001546 0.7100204 8.259357 6.9633503 -1.0275344 -12.233236 1.2967674 7.4077654 -19.11802 6.7776003 -0.5488591 -11.420344 -29.151917 17.688822 -0.3724693 4.33498 -17.382574 -11.817865 -9.516746 5.4963436 9.866926 -4.7275867 14.431238 3.7806087 13.587189 -5.168071 -2.8918414 0.31351614 -0.6920365 7.083163 -3.8764687 -7.25093 14.301369 4.7713947 0.6449736 -6.4721584 16.530706 -2.1351933 -22.674871 -1.019478 15.194634 6.457624 -3.4010909 1.6523905 2.362833 9.212845 -13.154896 10.126768 5.4753327 -2.9412577 23.746162 -16.20767 -6.19084 9.698856 16.575417 13.4149885 14.672498 5.7968335 -17.650763 -6.281816 11.796977 -31.868551 27.93714 13.440579 -20.718348 13.76219 0.17487998 7.8510723 -22.193205 28.63847 34.42489 6.9042935 7.551548 -6.101658 27.136742 23.060116 -13.254956 -0.92526996 5.473455 7.7167344 35.673935 -13.1537285 -12.598874 27.08858 -21.328108 2.937369 13.391785 6.9797173 -16.26818 7.5437922 0.57883346 7.859788 30.469387 16.186325 32.939537 -7.8268547 -30.956007 1.7548112 -14.948555 -1.0499339 9.60804 -4.45127 45.13879 13.646886 -19.521645 -0.24942017 13.483193 19.235588 13.407089 -2.5661294 -5.6080823 0.08465041 22.01798 22.176476 -5.6586466 -4.155454 -17.491997 3.5079541 -16.28207 0.80066574 1.2989043 -6.2243524 3.6225839 -12.482873 6.1641955 -1.0851753 11.301321 8.761428 4.7674513 10.804946 1.9006374 11.216528 3.3995447 1.7577713 3.9631367 4.0622363 1.056004 -2.8879354 8.957479 22.705235 8.028285 -1.3431859 -2.9751801 1.4154245 -0.52305204 12.652037 3.2732751 -4.5831723 -11.855866 -6.3160033 -8.355995 14.197684 -3.6079426 0.23081115 7.5503793 -9.155764 -3.36719 -0.33550903 -1.9335122 15.859145 -7.195406 -15.313683 -15.742585 5.99313 6.7164636 8.836468 -0.40793812 4.165276 3.5904882 2.0400972 -3.8655028 2.590157 16.54914 -1.7678771 -23.170568 -10.47519 -4.8766336 -1.1255147 -1.0090842 -4.799631 13.512464 3.9473724 3.3492153 -11.414944 -4.7799954 -4.1171713 6.31933 5.6504436 -10.533482 10.143949 9.918208 13.342954 0.73518384 -23.521837 -9.837335 6.664674 -11.553836 -10.444505 3.3868759 -2.6359634 3.1078131 -5.9904094 11.247252 9.9935665 17.64545 -3.9779022 1.9338732 -0.12403945 2.6685045 2.2385051 24.508005 21.990664 -3.4373498 -10.812767 12.180886 11.264117 -0.9074506 -3.9556365 4.8392425 1.4942279 16.045052 -14.909544 -9.598495 -6.167084 20.263893 5.6457458 9.326724 -10.812874 28.55366 -3.5055785 6.4646883 -25.811062 -4.521362 -6.1362495 13.748043 6.3688135	Alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp is an amino tetrasaccharide consisting of alpha-fucosyl, N-acetyl-beta-galactosaminyl, N-acetyl-beta-glucosaminyl and alpha-galactose residues joined in a linear sequence. It has a role as an epitope.
53478773	8.593189 16.52148 5.24217 -13.411034 3.1791193 -12.845932 -10.551724 7.0331516 -16.233757 13.306319 25.264011 -14.661219 8.362142 3.2256799 1.903683 -9.907976 4.7387447 14.346707 -27.4993 3.5656323 -5.871392 -6.7179594 0.59521306 -21.082014 -13.087348 14.200806 0.90648776 25.727293 -12.4830475 -15.634325 0.3753992 -13.113077 -7.998436 10.32918 26.314085 15.853524 -4.5133944 28.49587 -1.6191442 12.783294 -1.3256909 -19.109663 -6.1712584 -7.6423044 -22.911674 5.055335 1.1056921 4.0114126 -4.552307 8.599639 21.314722 8.541144 17.432262 10.18976 11.843857 -16.393873 -1.2749115 -0.6822694 -2.5476828 -10.784552 -0.2920853 -22.926508 1.3774899 27.751692 8.824058 4.0090876 3.795648 -3.430162 13.382476 -15.819728 4.454452 -1.8171302 -11.959518 9.543406 -2.3294199 7.287824 -10.698184 17.280521 8.029428 7.729237 -10.898127 0.37994123 2.6868565 19.18643 3.8198643 -0.69215626 5.020366 4.9012866 27.588835 -16.822865 2.9796793 9.430619 18.843554 -6.2195244 -6.0683904 -0.68371654 6.0759864 0.48694208 10.492759 12.747822 12.267263 7.0144167 -10.5181055 -1.7376211 -23.052893 10.558771 1.7856088 -3.2155988 11.465755 22.26491 -13.244558 4.4534583 -25.53601 -7.656434 3.738423 9.092826 -13.20862 12.637356 14.631527 19.022532 31.784313 1.9374201 -4.0487156 1.4908582 17.256117 -46.572376 24.360891 32.44584 -4.200429 24.545935 24.086386 -17.82411 -11.357079 8.965879 19.25479 -5.143261 10.674015 3.446816 29.802156 7.7654967 -10.885499 1.7606133 3.6295006 9.708757 25.409542 -35.146824 -6.4766054 26.85803 -20.735332 -0.56732523 4.095978 -1.555041 -24.27465 4.5094757 -9.1698 8.40081 5.45085 24.143808 36.14521 -6.4430985 -24.005863 12.764253 -10.39002 -14.675115 22.16009 0.47136533 9.062915 24.65908 -11.218791 16.17986 9.958056 21.4342 -1.1869686 7.0705314 -2.6679502 1.3225951 33.934402 8.632314 -19.12307 -19.299562 1.8177918 6.7712755 -11.22397 -3.7544148 16.774462 7.3982086 -9.191134 0.7974788 9.516043 16.37057 7.2970386 30.253397 -0.23085013 -4.261447 3.2467375 6.7344856 9.58579 12.641175 10.48396 6.2607136 -9.927191 0.4303211 6.873505 3.2978177 10.009718 -10.688728 1.8974731 -6.5348063 5.757941 0.34092832 -11.369406 1.3679585 12.64864 -20.498455 1.6537383 -3.4594884 -3.1882036 -7.4973392 21.081488 -8.053673 -8.842426 19.012526 -14.445454 8.293369 -38.749565 5.788642 -16.854591 -2.648104 -9.971779 12.603768 11.037956 7.530906 -6.74574 -14.894728 7.364714 1.8530422 27.107609 -5.20414 -17.049524 -7.925376 -3.8509195 -2.618998 6.9914837 -8.2158 4.2911835 8.9339 -1.283014 -0.5272992 -6.9959455 23.877897 15.155922 4.1103883 -0.41312826 2.2135599 7.6699176 -8.521938 17.699984 -12.14542 -17.626245 -12.368119 10.283971 -12.004499 -5.422334 -12.094628 14.355797 1.537836 8.61139 -11.223449 18.382027 -7.526679 -12.785544 -4.762885 4.797527 4.4281425 2.3250825 30.22219 -4.593239 -5.7753077 17.8261 -10.478553 -10.484164 5.0491886 -10.801826 1.2914485 18.234205 14.397034 6.2824216 -10.800666 13.812244 13.2143135 16.08523 6.60622 13.466759 -4.4827256 13.498668 -9.446115 3.710495 5.3002186 5.2900076 8.965849	1-[(9Z)-octadecenoyl]-2-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:6 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid and an oleic acid.
46173739	-0.41731536 15.460016 -1.9764938 -22.252079 -8.463311 -26.375555 -4.3185654 13.418552 2.3028233 24.534937 18.241234 -16.808285 8.537768 11.8243885 13.632267 -20.169617 16.835087 -5.493063 -51.34725 -2.8455586 -5.140338 -28.33796 -22.782936 -27.893246 -18.466053 -1.2686583 10.570835 46.873978 -12.431317 -22.712372 -2.0634665 -2.2489944 9.4798155 14.55099 39.38922 13.170921 -4.4444356 22.910385 3.2847886 -0.45840245 4.277576 -2.6895342 -2.9126408 -19.224237 -26.555204 9.008258 0.3910212 11.168491 -4.4252696 29.665813 27.668633 -12.815323 30.92842 25.696512 29.897558 -10.111208 -11.091927 1.9294297 -8.344405 -21.363293 17.873995 -22.705193 6.8519297 33.996864 -17.414543 10.996626 12.371591 -6.710747 22.397081 -6.0865355 14.086389 15.902484 -42.932755 10.8231 -8.546709 -2.5273128 -34.79559 16.731377 10.685508 -9.4364605 -26.05266 -7.05386 -13.265773 13.524087 9.376612 -2.9837487 13.747641 -2.5357 26.506725 -9.737838 -5.3516645 9.896601 25.27251 8.585346 -4.9326787 -4.284523 25.889585 0.9394953 12.074839 -6.7696033 19.915525 0.18013564 -32.037373 -12.5330925 -6.4629483 13.560619 -4.4058704 -4.6421933 17.476082 20.955334 -19.1565 10.510671 -26.783293 -4.7028728 6.7068167 -18.0848 -15.601848 13.773054 23.772541 37.251873 31.80192 7.428471 7.6018367 8.135501 12.530215 -56.16591 40.231148 32.17061 -15.125739 32.50136 16.749876 0.52848727 -37.814983 32.696877 43.620407 -3.7685428 4.0041866 5.9803905 63.727283 36.332096 -23.789127 -0.56793094 -1.5948555 23.905016 37.12822 -67.833336 -13.039156 28.089527 -48.659138 7.437743 -5.0463395 3.0789142 -49.907345 20.781887 10.4146805 0.23022424 33.57245 42.791107 60.40035 -20.776352 -54.14163 10.377216 -20.076033 -23.569754 13.948139 -6.6289234 30.807978 33.661053 -30.739307 6.64566 19.495451 37.51932 6.0094986 7.762799 -18.865473 -10.478999 46.984062 35.624733 -16.253008 -17.629034 -8.819736 2.659127 -27.698502 -1.1247525 24.490017 5.9669814 -9.145367 -5.593142 4.6404552 4.9651947 9.103455 38.88184 15.064151 -5.873882 2.990716 11.7023945 20.983597 2.326727 5.722084 14.018637 -6.291423 -1.8368201 19.201488 27.249352 2.626835 -6.135444 5.81095 -8.961839 8.508682 10.900579 -13.807131 7.06339 -4.8967385 -25.672417 6.293167 1.781752 3.770564 -1.8850948 28.677706 -8.816223 -4.2102246 24.126842 -20.796318 21.104662 -36.61283 6.5952177 -19.270172 11.459298 1.3742527 13.038375 2.3312333 9.6741905 -11.642958 -15.321198 6.823175 5.4278407 20.624908 -16.38992 -25.215391 -26.739655 -4.8952937 10.957842 1.0798347 -14.729847 3.4100518 10.19312 0.28739238 -7.2371316 -11.426518 20.391668 12.502052 0.9705948 -2.1083996 8.169481 9.379886 0.30850405 13.87021 -30.249031 -13.514299 -4.019114 -9.871584 -33.382908 -9.747249 -2.4844472 5.7992 13.290104 17.2369 14.350958 22.01095 -11.2375555 -11.726116 -4.721963 15.123194 6.4920425 16.028507 32.509235 -5.5510197 -6.9314933 17.971233 7.0049043 -25.346264 21.9496 -15.072867 -4.879303 25.481907 -13.821285 -7.0091553 -8.440064 37.204052 20.827297 28.370825 0.62365186 29.213375 3.4262547 3.156406 -30.47345 0.79652333 10.342833 16.104298 10.675662	N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate is an N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate acid of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-).
71464653	2.258403 6.338857 -1.2853705 -9.829193 -4.6389346 -12.070528 -2.9863234 1.5283425 -4.221043 0.6092376 5.4304013 -10.201091 -0.93802834 -1.293268 -2.782508 -3.2700524 0.4887827 -2.0083745 -7.33596 6.082975 -9.557185 -4.344711 -5.93972 -7.134211 -5.7744384 0.38154247 5.297759 7.806551 -4.3138175 -5.7337985 3.0594344 -2.6348653 -1.9785941 8.324621 6.8638253 3.646784 -0.4969401 1.9292042 -1.0830482 8.444237 -3.663363 -0.049918756 -0.5484948 -0.21458237 -9.381334 -0.993625 1.6561546 0.8098906 -1.9807085 6.0938826 7.4393697 2.6956315 -1.034119 3.6178346 3.7235482 1.2925345 5.8512964 3.071046 -2.3908017 -4.1664076 0.5749144 -7.1500683 6.9440436 7.589104 -7.6625633 4.2991343 6.6029286 5.460952 -0.3358307 1.0910066 -0.3919425 8.185984 -9.599989 -2.7950857 -3.4776344 -2.2015746 -6.236425 2.0642352 3.1105192 10.290468 -9.54186 -3.7623749 -4.170321 9.525178 6.986701 -8.176683 0.12292552 3.110257 10.488222 -1.8688778 -2.3156743 -2.11926 -3.8935902 6.119961 -2.5916147 6.3822794 -0.8945831 1.068471 -6.2638636 2.5917466 3.1943128 -2.1923118 -5.6920485 -3.2800627 2.394792 -4.1384006 -7.534684 -0.85286075 -4.405917 7.343665 -5.36131 -6.7421813 -5.5511203 3.186936 4.1345797 -4.2258787 1.072377 7.0926766 4.1461067 7.3820863 1.6410486 0.20982398 -4.6028295 1.280927 4.520164 -9.14694 13.740589 11.07789 -1.0296432 2.197335 11.376304 1.797282 -10.504834 8.617631 8.0370245 -2.994238 -1.6153766 1.1992376 12.859569 1.0348269 -2.3149805 -4.466936 1.0660534 5.95419 8.394847 -11.753905 -3.525558 6.9183774 -5.5204263 -0.8356764 -0.108221464 -1.4628143 -5.7807837 4.2317924 0.575078 -2.3753283 5.0496845 4.561142 6.955972 -4.669255 -9.254566 -0.40337065 -5.9627867 -7.287486 -1.1373032 -8.6956005 14.645246 4.4211645 -4.532053 -1.8198805 -5.8716683 6.6443014 3.3070319 2.1812432 -2.8556743 -4.248358 9.071204 12.853595 -12.3395815 -12.601722 5.9785614 -0.3807491 -5.6866713 4.684156 6.708071 2.433349 -2.227015 2.6118119 3.4517345 8.62857 8.86269 6.621095 4.613166 -7.028012 -1.9721743 -0.44256085 4.940518 2.60545 2.1618178 -0.10548618 -0.46897134 -1.947616 2.2680724 6.777449 -0.4978087 0.28414023 7.699035 3.6601586 4.423 6.361801 4.942696 -3.2875807 -1.5773373 0.92808545 2.5097864 5.7749753 -5.7334466 -2.398172 1.8159891 1.9521168 2.590868 0.11568259 -4.485385 0.63010824 -8.846874 -0.58016557 -4.031168 3.2005627 -8.150006 7.4825892 0.18584415 2.4888203 -7.6536055 -2.5837085 6.8948975 3.3030186 3.5548854 0.17153156 -1.8359041 -0.79487514 0.5994208 1.3727204 -1.4506457 -0.7399828 0.9509412 -3.7451825 -1.9346125 -0.015396636 -7.2554398 0.7135637 9.95416 4.071973 0.2422531 3.8153212 -3.3982718 2.3465884 6.3428555 -2.4821794 3.4140341 0.57048386 -0.30077672 -4.3344603 -3.2404788 1.8498089 0.92793703 1.6560812 3.2568204 4.1780734 8.055259 -2.6106832 -0.57619315 -2.0197358 -0.20599997 4.116293 9.502698 -3.7666209 -0.8172256 -0.024472132 -5.4941244 -2.8448672 -7.544119 1.6887909 -1.0560576 4.1786656 6.918076 -1.7735145 -1.7522366 1.4428064 4.020778 -2.3431382 11.271061 -2.5328276 7.9120035 -7.1378617 -5.268666 -11.060341 -1.783627 -1.1064663 3.3349824 3.2762086	Ala-Leu-Thr-Pro is a tetrapeptide composed of L-alanine, L-leucine, L-threonine, and L-proline units joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-threonine and a L-proline.
132472329	6.2209244 8.843934 2.5182283 -6.780084 -4.0552783 -6.6903896 -7.5687428 1.2000067 -12.304242 9.524487 16.504725 -6.058024 7.256616 1.9738765 2.4047706 -5.7507687 7.287221 6.1360393 -12.704874 4.1357903 -0.9596138 -3.1656356 -0.3641584 -9.392037 -6.9016614 5.154828 5.205246 13.671363 -5.1367764 -7.7329907 -1.9598199 -6.967313 -4.6723375 4.6879487 15.983642 8.138579 1.4777678 8.221038 1.457466 7.249013 2.6319983 -8.823771 -1.3866976 -1.1292882 -7.6698527 5.1445084 -0.008124486 0.37689656 -4.7862554 1.963511 10.221308 6.4407215 6.9318447 6.966402 1.8814822 -4.6490893 -2.9735503 0.90479624 0.8805024 -4.3720393 1.3509119 -7.847316 -2.5765202 11.116549 2.1191614 1.7825707 3.5739 0.5193611 6.5840893 -12.5571785 7.1329455 -1.2743261 -5.558864 -0.59647477 -2.2402744 2.9121401 -5.5864305 8.387642 4.7191663 4.1303043 -3.582986 0.24796633 2.2249308 11.960161 2.882287 -0.99662596 -5.27151 -1.1131831 9.423025 -8.042182 2.590278 3.90183 8.699083 -1.8364426 -4.207526 -0.35557067 -1.1518636 0.46064195 -0.90671206 3.015841 4.7177124 -0.5638467 -6.006925 -1.8913583 -8.329114 6.1411257 -1.4298469 -0.6893974 5.2866907 6.784298 -4.619107 -0.09597334 -13.432652 -6.4288645 -1.1219207 2.800886 -8.576099 8.941625 6.6231146 9.659672 15.190232 -2.3472693 6.830119 0.58723825 10.657804 -19.917849 10.548667 13.975909 -5.667843 11.031208 9.885964 -8.487451 -5.8224616 3.0468433 8.194399 -4.6638827 3.8880284 -1.4024136 12.8272505 5.9475255 -0.99845445 0.25953588 3.8141215 5.6997766 8.630084 -16.48304 -3.9268923 9.6903305 -6.29426 -2.5585918 -2.8681715 -2.2242026 -10.95803 1.4505566 -0.361566 -0.33916897 -1.589232 8.099022 14.408308 -3.7838607 -12.697803 8.416541 0.69175065 -5.277652 10.54777 -0.24757072 1.3527861 12.31045 -4.2255316 5.0797606 -1.6080213 8.548163 -0.48795846 5.4079213 -0.2830339 3.2740066 11.843483 2.8839073 -4.69805 -3.8453407 3.017907 2.6006548 -6.263609 -0.69723535 6.7838063 1.2771574 -6.722894 -1.2038674 2.4508975 6.882266 3.2532527 11.496767 2.6815605 -2.39773 3.271835 7.6772895 9.445894 3.1123335 6.484146 2.884962 0.62087107 2.3660026 2.2103398 -0.28321594 2.8752692 -5.581832 2.0981288 -6.433254 4.7525754 -3.3565233 -3.8050241 3.8737023 9.238541 -9.318712 6.723711 -5.3678036 1.8401769 -9.988257 5.3415604 -3.3935618 -3.138554 12.088918 -7.8464675 3.7169867 -15.929194 6.5389004 -7.848132 -1.9033949 -5.039581 4.781888 6.1171584 2.431441 -0.23369214 -6.2001414 3.6312406 -0.7175321 8.907775 -5.7972283 -8.369341 -8.530183 -3.0010684 -1.2716464 0.94585866 -3.619352 -1.1377473 5.3542886 -3.6205416 2.282088 -4.6818085 12.695435 10.1387415 3.1759057 -1.4604461 1.6073472 4.115786 -6.3671613 11.72519 -1.178443 -9.4610405 -7.9590845 6.1536937 -6.3939333 -4.990772 -4.653717 0.49319968 3.7741847 9.497992 -3.113056 9.296778 -2.9422202 -6.095588 -1.695342 1.9912834 4.1799636 -3.431229 12.518173 0.77329123 4.102003 6.7758517 -5.4116554 -9.27302 9.513987 -4.634369 2.6518424 6.697563 9.036192 2.263185 -4.970032 7.034396 8.179872 5.9486537 2.6974156 3.3954477 -0.8936777 3.623144 0.14773561 1.5778471 2.3016212 2.00263 2.1055446	(4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoate is an oxodocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoic acid.
91826593	6.8005633 5.570851 -2.5965605 -5.1148825 -6.3727713 -7.006167 -4.672742 -0.48290852 -0.17942771 7.9116597 6.5898495 -10.002347 -1.8236873 10.471648 0.4570123 0.18050633 7.317653 -3.1988509 -7.9339457 5.8328815 -10.649731 -8.76566 -9.219982 -4.5558877 -9.3923235 3.320684 1.6029148 18.436634 -1.6607062 -6.064403 1.5219266 0.81164336 -3.0300894 7.580917 13.538087 1.6193645 -2.7186089 4.188153 -6.4332385 3.6408856 -6.2407856 -0.6048229 11.037547 -1.8933845 -4.2677565 -3.5368373 4.1381164 -1.2314508 -2.0928726 6.373919 7.284111 -3.0687096 5.1139607 1.2752322 3.0214746 5.1302075 2.9932427 5.393601 -1.3491801 -1.0902178 3.9721692 -10.155945 -1.9668981 11.369843 -2.6631365 -0.45676774 4.401591 4.4089484 3.0712576 -4.8625526 -4.276801 4.58559 -8.315982 -2.9136214 3.0046651 -6.6294303 -3.7281501 11.933866 5.2997255 5.319062 -4.4675493 -2.6217775 -2.3115575 8.249494 5.07482 -7.8584485 4.6753554 -3.0931134 15.961929 -5.868411 3.1246004 -2.087004 -3.6605706 1.337658 -3.5565073 7.047735 -1.5631423 2.5003808 -4.491352 -0.67050093 2.7117534 -9.854324 -8.924938 0.0419693 4.071433 4.251175 -9.327939 -6.643127 -5.402027 9.195164 -9.06416 1.6894898 1.1542346 -0.07323025 6.562556 -6.232711 -0.9961786 0.022803724 7.0182376 9.969713 5.1943316 3.658388 -4.7086787 -2.156154 6.4484997 -13.293547 11.923263 7.702561 -4.8026752 7.20368 8.170427 -0.16083813 -12.824355 2.4200132 9.06265 2.5065362 5.675158 5.022964 12.4736 6.7344527 -8.70596 0.5642845 -0.2863917 7.4336343 1.887016 -8.640324 -6.6086864 6.6808987 -4.6012783 -0.003636863 -4.937934 -3.3254464 -9.28198 4.1297755 4.8732443 -4.5152955 6.208603 5.3470383 7.8482957 -3.8910503 -7.9046273 2.8420973 -7.042791 -6.8365993 -11.101231 -3.9880989 9.133256 2.9871895 -4.576213 -1.7138634 -1.926469 6.2719903 0.53266597 2.929004 -4.0921836 -5.4166684 0.7286304 10.920277 -5.1182547 -2.1072516 0.17066519 6.3634653 -7.4798985 0.11497724 5.864145 0.84260726 -2.2182136 1.9858667 3.1623487 6.73218 7.8403316 9.848444 5.9767585 -7.618844 0.53586435 1.5732362 7.990885 2.062444 2.8879638 3.853809 2.2724743 0.91300017 7.4299 9.88015 3.6594791 4.695485 5.253786 -0.88543797 1.732576 6.405609 0.12334758 -3.3286748 -6.250916 -6.082152 2.288378 2.6921158 -0.12562793 -4.7735043 0.2842967 1.7231296 4.7792554 -5.83766 -5.688805 1.8174632 -3.616929 -7.4800067 -3.0746644 1.3471859 -3.0047374 6.483177 0.63052976 0.0022144467 3.2764432 -2.7602675 5.088493 2.3664508 5.672902 0.22337687 0.5185853 -7.9641633 -7.224765 -1.3615617 -4.177226 2.1882167 -3.895265 0.28281125 -0.3390159 6.0048623 -4.038 -4.7117157 5.1369176 1.7761513 -2.3455124 3.618255 -1.1361427 7.4264984 6.687373 -4.627804 0.7687525 2.5158262 -5.938554 1.1133997 -4.6674685 1.5836661 -4.655719 -1.8587979 2.3387825 -2.10422 7.423463 -0.5720649 -1.5867383 -3.4084675 -2.7377236 8.958121 9.325635 -1.1022763 0.28176522 -1.4820561 -2.5076246 -8.270552 -12.104176 -2.973175 -0.8863424 0.93591654 3.378139 -8.006479 -11.475788 -2.2503364 11.090006 4.151256 6.27367 -0.05075927 13.378491 -1.8115683 -4.9188895 -15.753003 0.37214023 -3.0244513 1.7097565 6.792888	3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylate is a steroid acid anion that is the conjugate base of 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid. It is a tautomer of a 4alpha-carboxy-5alpha-cholest-7-en-3beta-ol(1-).
135440064	0.1301801 7.0266623 -2.0918226 0.9904921 0.027086169 -8.034891 -1.7569534 4.7098494 7.0852213 1.4486688 2.0026193 -6.54461 -1.5612216 11.088723 1.1294107 -0.6804892 3.8976834 -0.3200766 -15.319883 5.6852837 -4.876708 -6.377967 -6.257424 -4.266673 -4.847498 -1.6004394 -0.647661 6.074732 0.16798839 -4.306318 0.47755417 -0.542389 4.336396 6.720594 9.000587 2.7151515 -0.71797293 3.3374898 -0.238841 -2.9527817 -1.0387381 1.648079 -0.16495976 -2.3466043 -3.2309651 0.41291285 1.7131004 2.6281598 2.0101016 3.8736079 4.611976 -3.5812788 2.5123105 3.8424244 1.7938998 -3.4812083 -1.2463362 -2.8302572 -4.4376693 -2.4620004 -0.5644519 0.8331119 1.6445769 4.0015044 -4.007567 -0.77493405 -0.0066985786 5.8407774 -0.1556173 -1.051909 1.0023794 1.7977308 -5.5751824 -1.0201949 -1.0689542 -1.7828671 -5.8642354 7.6268597 4.753279 4.0672765 -2.657311 -6.991686 2.2669592 4.31532 -2.2124383 -1.0941055 5.16871 1.6020724 4.3047886 -5.944622 -1.573611 -0.83374953 0.7270295 0.5267949 -2.9019709 1.4045295 2.1552615 -1.1302388 -0.9462451 -1.3421135 0.10547844 -1.2033957 -8.467916 -0.8022598 7.327546 0.35478333 3.084448 0.21322596 -0.8849509 4.3244233 -4.9067507 -1.5413798 0.3374061 -3.013937 10.210108 -4.817701 0.8244737 0.50325084 6.9499755 6.396595 5.634022 -0.7204592 -12.375521 -2.9427528 6.1378903 -6.0684743 10.842321 2.8969595 -2.229418 6.244314 3.6685843 1.3873786 -10.474801 7.047938 13.700873 1.2958429 4.8310823 -0.40831554 7.399571 10.537538 0.06947023 -3.6531641 2.2276328 6.4301615 10.622725 0.90193033 -4.203873 9.9272175 -8.062623 0.52943414 5.830675 2.973427 -14.4688635 -0.8449783 -1.6138694 -0.039385766 11.047721 3.9091113 5.146998 -6.0797105 -4.5340075 -0.9528109 -10.35938 -2.84226 1.8601261 -6.7948985 13.42328 4.3622355 -4.1542964 -2.27576 0.6254673 -0.4024768 6.259205 -5.217985 1.6972344 -1.2353863 5.6416655 2.723385 3.1532068 4.5496473 -1.5613137 -1.4787785 -1.5419818 -0.85725313 5.783854 -5.2731495 -0.5010628 -1.3084267 2.287998 -3.6665828 8.551509 2.1083777 -0.57316077 -0.69661325 -4.384964 4.840313 0.43266848 -3.604947 -1.6797981 -0.25349963 2.8322525 -4.589653 4.2718396 4.836982 3.9228716 3.567095 1.3812803 -5.116024 4.107771 3.1544964 2.8447695 5.1140623 -0.40418804 4.825534 2.931537 4.3603125 2.6824498 3.5236256 -2.290379 -3.4812653 -1.0208172 -10.724901 -3.1735427 1.2361413 -5.918074 -5.7264414 -1.2184423 -5.9374266 2.818164 -4.294546 -0.97826827 2.721877 0.7734741 1.7593395 -2.86286 0.033004522 5.6818986 0.006967962 0.29693252 -1.9293678 1.1230406 -7.614832 -4.2951684 -0.34165114 2.4331276 -0.648529 3.5969903 -1.2113292 -0.1485199 0.4205875 5.9819803 1.9284208 0.708114 2.6932292 0.22528586 4.082465 1.463722 -9.737301 -1.8800255 -1.5035135 -2.8096406 -3.8051336 -4.0984373 3.2733364 -3.7755773 -0.9269126 1.7052287 1.0628616 2.4415174 0.49686122 2.3955486 2.458012 0.76809156 0.8777625 8.260993 2.635839 4.1224217 -2.7032125 0.57449704 -0.95637727 -1.2250237 -4.4329715 -1.1880195 1.294868 3.0058248 -6.2546663 -3.5056362 -1.2569695 4.3457236 -1.6493106 -0.5859982 -3.057186 10.486319 -2.9965746 0.33074662 -5.787419 -0.3040204 0.06583505 0.78951985 1.6332635	8-hydroxy-2'-deoxyguanosine is guanosine substituted at the purine 8-position by a hydroxy group. It is used as a biomarker of oxidative DNA damage. It has a role as a biomarker.
53481444	3.8879452 12.15906 3.238881 -6.9314537 -1.0078 -9.487848 -5.672986 3.4874825 -8.072073 8.108442 14.969411 -7.6142983 3.7520154 1.7285137 1.2413658 -3.5822449 5.702222 7.1936626 -15.979398 4.6369624 -3.3794749 -3.276869 -1.2397432 -10.586491 -7.1387186 5.448572 1.1715081 13.158464 -6.051018 -7.331473 0.37027243 -5.8103065 -4.329415 5.5173573 16.25074 8.6415 -0.79749316 12.756781 -0.47538292 4.8103685 -0.25602508 -9.311259 -3.6503987 -4.92936 -12.091012 3.0810168 0.7745777 3.062447 -3.54047 6.14561 11.512409 5.922729 8.820777 6.7552195 5.8387065 -7.6526446 -1.2365407 0.80908513 -2.2188785 -6.6495223 0.3610844 -12.190342 1.9593017 16.601418 2.85689 2.3071194 2.5548046 -1.1563976 7.515142 -7.9482803 3.1413856 0.5217984 -7.666257 4.143415 -1.6674588 3.8879895 -5.7742867 11.012617 4.6122656 3.7559998 -5.238928 -0.28423256 1.6711346 10.59604 1.89137 -0.62670106 2.994471 2.0741775 14.777582 -10.045909 2.026609 2.7804933 9.33433 -3.2864764 -3.0134215 -0.60896075 3.3737884 0.12452823 4.7509217 4.476185 7.5126038 3.7048259 -8.220476 -2.5280726 -9.9940605 4.411626 0.37598616 0.9615075 5.973371 10.315626 -6.750577 0.31038246 -12.059735 -4.7383056 1.3372308 2.237932 -9.309013 7.028619 8.342929 9.90587 16.526499 1.6856854 -2.3416493 0.7379989 10.1496935 -21.482647 12.97 17.361462 -4.6019583 13.434389 12.051319 -6.5341835 -7.388171 6.267218 13.421459 -4.5461183 5.844203 0.93293124 16.469053 6.342296 -4.6862535 0.046239853 2.3852875 5.7589355 13.810977 -19.34185 -4.6102657 15.021802 -11.513662 0.8460181 2.4459882 -0.6316495 -13.861013 2.2376525 -3.554825 4.0923023 4.5601444 12.938618 19.432838 -5.06448 -13.618216 5.309519 -5.4222517 -6.5476856 10.423563 -0.33277255 8.158317 10.660533 -6.7589984 7.1834764 3.8241916 10.222864 0.821508 2.48252 -2.0449398 1.2905488 17.284868 5.0906367 -7.8651967 -7.373732 -0.5774513 2.1826003 -6.104492 0.7236769 9.417158 3.3279586 -1.7244307 -1.6515805 5.7146053 6.838281 3.1234632 15.278428 2.0414538 -2.5408602 2.0943425 6.34865 8.107137 5.0702605 3.944174 2.5946565 -3.852469 0.66676736 5.8347588 2.58142 5.8419037 -4.4265623 0.51050866 -3.7612667 3.5189152 1.3192427 -4.3367667 2.023429 6.223993 -10.279387 2.1207814 -2.3221412 -0.57468456 -4.702329 11.707219 -4.817104 -6.344991 9.635672 -6.8826933 6.883248 -19.28171 3.5445442 -9.807126 -0.14959887 -5.997394 5.4929132 6.2856965 4.016663 -3.1476643 -6.0910697 2.5431523 -0.14867377 14.212511 -3.378045 -10.238747 -6.168472 -2.1350913 -1.0916896 2.664085 -3.6735268 3.305347 4.5060124 -3.2395716 -0.9349923 -3.4158006 13.113123 9.938756 1.4032136 -1.4368633 1.0849589 5.446134 -5.1872296 9.782897 -7.4601746 -9.299713 -4.2883725 4.08048 -6.375429 -2.3131268 -4.413914 5.9344316 0.5207468 7.0976753 -4.937044 9.567728 -5.1353493 -5.330372 -1.162019 0.9962068 -0.1663594 2.2100124 18.05146 -2.5628867 -4.035391 8.912672 -4.3937454 -5.213127 4.1106653 -5.9765773 1.1486132 9.74863 6.077561 2.6729507 -6.9885473 8.218128 6.75078 6.7543416 -0.09219138 7.71394 -3.0058627 5.719321 -4.5216975 1.2737902 1.8080889 2.8207042 4.5589113	2-arachidonoyl-sn-glycero-3-phosphate is a 2-acyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl group is specified as arachidonoyl. It has a role as a mammalian metabolite. It derives from an arachidonic acid. It is a conjugate acid of a 2-arachidonoyl-sn-glycero-3-phosphate(2-).
87975091	1.7317303 1.2310631 -0.013208464 -4.0222883 -3.151185 -1.1310688 -1.7686424 2.606544 -3.1096058 5.125021 5.123028 -4.949493 1.8369912 0.35553774 0.8106346 -5.060383 4.7429967 -0.022956096 -7.616174 -1.1800089 -0.7751677 -6.621699 -3.046619 -5.369211 -3.0446558 2.5006974 1.9579638 10.082308 -2.8488507 -7.147693 -0.38488936 -3.200023 -0.6396491 4.164546 6.562873 2.2820315 -1.8699399 5.6650653 0.06485772 1.4958506 0.16652422 -0.22243603 1.885607 -5.0812063 -5.1500173 1.4703306 -1.7178482 1.6588237 -0.41160095 3.6457863 4.0117283 -1.6152431 4.578305 5.4331775 1.4922919 0.9019253 -1.4913574 -0.09481934 -0.49638236 -3.388746 4.0124483 -5.9115443 0.8225584 9.42974 -1.1969867 0.26009127 3.0998898 0.3585552 4.6553583 -1.6993201 0.34077722 1.2791191 -7.632622 0.13643046 -0.14699104 -1.4607474 -2.8091412 4.785234 2.4411695 0.5861287 -2.7811 -0.746789 -1.7118357 5.317681 2.17078 -1.5723861 -0.019859135 -1.2662327 6.539208 -1.8985806 1.4389591 3.6168923 3.7029371 0.3948619 -0.83567643 2.0190594 2.5270112 0.44709072 0.91815126 -0.76691985 2.1940322 -2.8458216 -4.905933 -2.0762684 -2.397442 4.1531186 0.11598796 -1.6318316 1.2754643 4.840245 -2.3842134 1.9593047 -6.9710894 -2.613161 0.7051668 -1.2796624 -1.6514835 3.2570364 3.11739 8.092269 5.0653706 1.1200043 1.608612 1.2276449 3.4210308 -10.008692 6.8671856 5.6343184 -0.6575085 6.3339844 4.871252 -1.7041932 -7.3122153 5.8565097 6.8341937 0.19675013 0.9415006 2.279021 11.681919 5.3786125 -3.430923 0.6282835 -1.9077168 4.0366616 4.0737853 -12.642976 -3.7870612 4.035899 -5.5152526 0.79900956 -4.0303626 -0.38252673 -8.929571 3.2225263 2.0570242 -1.4617692 4.575305 7.1567283 10.431782 -4.6909075 -9.605265 1.7345523 -1.5622162 -6.0071635 1.9685123 0.014256299 5.54664 7.2579775 -7.048656 1.9633403 2.9411666 7.6012583 -0.090736516 3.0002356 -4.7773576 -1.0583624 7.0278544 5.8423567 -3.6809075 -4.46309 -0.06039813 -0.15313175 -6.53934 0.4030281 5.040944 2.3207781 -5.0873766 2.2900846 1.0309081 2.5385725 2.0900245 7.6542063 1.3128326 -0.75461453 2.3786151 0.096888795 6.7350516 1.4622147 2.1520495 2.7605355 -1.7371228 0.44622764 1.9584041 6.040257 -1.2852226 -2.7954276 3.5958369 -1.4212369 1.773824 1.3198032 -3.1282768 1.5423 2.2495723 -7.7542906 4.9152794 -2.1269855 -1.0836594 -2.630184 4.7043576 -0.39360797 0.3276914 4.191559 -5.9364433 4.0729923 -8.780707 3.047024 -2.778147 3.3854291 -0.38148114 2.9268544 2.21479 1.0201368 -2.14393 -4.0011115 1.2826607 0.23775154 4.3214498 -2.4654753 -4.9716744 -5.9624505 -0.57127196 2.2740042 -1.3761238 -0.11314522 -0.8310345 -0.8121244 0.7248289 0.17176017 -3.9487507 1.7162404 4.246647 -0.14575213 -1.5161353 1.148982 1.7064878 -0.6104745 5.2001386 -2.7566352 -2.9150887 -4.147498 -0.82478684 -5.587376 -2.4673183 -0.4699778 1.3981186 2.4592652 3.0825086 -1.1463927 4.4039536 -2.9090743 -2.0659342 -2.4202065 3.4031677 3.1661952 2.18103 4.683998 -1.6444397 1.0639949 1.1103055 -1.2744877 -6.8325 4.4385996 -1.548011 0.36578062 3.644183 -0.2499163 -2.1125777 -1.5265661 6.226921 4.5556307 6.7970724 1.0080923 6.1190033 0.31833604 -0.10393172 -7.056563 2.9080603 1.1600387 3.4241774 4.797701	Juvenile hormone I acid is a member of the juvenile hormone family of compounds obtained by formal hydrolysis of the methyl ester group of juvenile hormone I. It is an epoxy fatty acid, a juvenile hormone, an olefinic fatty acid, a polyunsaturated fatty acid and a branched-chain fatty acid. It is a conjugate acid of a juvenile hormone I carboxylate.
440901	0.49010596 6.3695707 -0.61642545 -1.0962954 -0.76754427 -7.012392 0.07378514 2.97339 0.25768095 1.4775702 3.3204296 -4.5652256 -0.5508737 1.1918525 -0.67542213 -0.65974355 0.020271212 -0.3765994 -8.240675 4.613306 -4.5466475 -5.12042 -3.5696006 -2.751578 -3.6559956 1.5591992 0.045111656 2.0509582 -1.7616675 -3.654677 -0.25402606 -0.53766966 0.73090905 3.6691365 4.139866 2.7399063 -0.6619234 3.730336 -0.89919126 1.3516934 -3.1882215 1.3006337 -2.0641174 -2.615503 -4.9249907 1.3485457 1.0115033 0.97094893 -1.8810037 2.0835595 4.5427356 0.8855739 0.9655124 2.412364 3.9559088 -0.3956923 0.5401573 0.8977892 -2.1532555 -3.663391 0.24101707 -4.268156 4.621018 6.1670704 -2.502996 1.7302978 2.4793847 0.654979 0.8422304 1.5758929 1.1042643 3.6926258 -4.9188795 0.8609214 -1.0592933 0.28361762 -3.5369208 2.2884786 0.3174556 3.0603342 -2.1531477 -2.5473213 -0.55352306 1.8104792 0.3193531 -2.6912138 2.8333051 2.6245933 4.565858 -0.7234633 -1.414013 -1.7952224 0.585118 0.9116943 -1.0181277 2.6697955 3.1584632 -1.0475537 -0.13892585 0.26024696 4.253018 1.9576838 -3.502421 -2.6131685 -0.8860246 -2.9315155 -0.98717797 1.3387067 0.36957738 2.0492744 -2.0316966 -3.1040509 -2.7238033 0.15046352 2.9437706 -1.0027133 -0.57310224 0.8929316 2.4794915 2.6335633 2.2133653 1.1010399 -7.3807187 0.22517602 1.0704603 -2.210982 5.36271 5.6569357 -1.8387876 1.7947116 3.431342 2.2606072 -3.9156876 3.3238437 6.657939 -1.0452871 1.3604534 0.15485644 7.8684955 0.92803633 -0.38182017 -0.44895232 -0.3071243 2.7458718 7.1954165 -6.1242275 -1.633677 5.498494 -3.311695 1.7087623 3.1331444 0.13302194 -6.24317 0.80727935 0.07157272 2.920587 5.753379 4.8711133 4.9089437 -2.0953915 -3.4827807 0.25849026 -3.676016 -2.0467606 1.1162028 -3.0405984 7.928432 1.0415398 -2.6434567 0.20877984 1.140619 4.3603787 3.2632704 -1.348109 -1.7108716 -0.742622 8.356568 3.69658 -0.96297014 -3.4314764 -0.31762794 -1.7049329 -4.2098722 0.51417536 4.1796966 1.6702976 1.1766235 -1.2798139 2.607865 0.8218363 3.354379 4.359174 2.3293252 -2.8650568 -0.45946038 2.3717842 2.609412 0.90378404 -1.9396486 -1.9898682 -4.031264 -0.37559184 3.6117291 2.2175121 2.1631732 0.5214946 0.4539268 0.4902999 2.7437177 2.9912133 2.411506 -0.2437835 -0.85860133 0.66160756 0.5495541 1.8723714 -2.487663 1.9298909 5.8446984 -0.6643909 -2.7545366 -0.385163 -1.3682526 3.253579 -4.944888 -1.8506802 -3.485291 1.7345016 -2.6222506 1.7407085 0.70079535 3.6787705 -2.8391573 0.093816414 0.15083212 -1.2342376 3.1997643 -1.0115023 -2.3147788 -1.9989169 0.15387169 0.38319123 0.35433662 -0.9297087 3.8160918 -1.4488014 -2.7708519 -1.7676419 -0.122089505 0.30041736 3.0650988 1.1986809 -0.538444 2.029882 -0.4261561 0.87537456 0.9847619 -4.5524693 -0.40678394 1.6678376 0.020825405 -2.4173682 0.23294687 -0.49327913 2.2437897 -0.6401347 3.3606794 -0.73776996 2.155502 -3.4410448 -0.050741453 1.428795 0.83537686 -2.3009026 5.2283874 4.146878 -1.3993895 -4.8959265 -0.09684491 0.034691572 0.772946 -2.0211122 -1.0807247 0.35989666 4.046578 -3.1635263 0.8459969 0.14770426 2.4124012 -0.6868499 3.9797022 -3.792401 3.4027288 -3.7945805 -0.72341776 -3.5695052 -2.5335212 1.2424144 3.2060935 2.9279692	4-(phosphonooxy)-L-threonine is an O-phosphoamino acid and a L-threonine derivative. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 4-(phosphonatooxy)-L-threonine(2-).
21626540	4.952568 20.968473 8.906712 -4.7863493 -5.8637033 -46.807175 -2.5362349 -4.7387776 32.979862 18.893284 8.631465 -19.372915 -27.454466 36.333424 17.328714 -2.0563858 32.106174 -21.420828 -65.09686 31.533144 -17.233633 -49.46917 -35.453873 -7.433393 -34.462845 10.186584 1.2818929 32.786922 4.3207555 -21.424791 9.475128 -0.10592276 2.9951804 26.34687 55.867065 -3.840116 -12.581834 29.816677 -4.726844 -1.2100677 -35.897133 13.761181 16.998531 -1.9400519 -7.7309155 -2.644054 -1.3889087 13.170886 -5.602841 51.921944 23.118975 -17.790508 26.204466 -0.5545319 35.75467 16.419807 -10.556647 34.23793 -10.067076 -2.6907628 19.098476 -27.289297 -4.988068 32.983555 -18.39503 -7.890625 10.040672 13.537858 1.0942469 -24.304466 -8.830523 9.712733 -30.785797 8.818259 10.016413 -19.490875 -36.611065 43.394993 2.1300752 13.45981 -25.099342 -17.839775 -10.66805 17.320194 14.291096 -11.218146 23.055738 -3.2914567 30.838127 -13.261597 3.9058554 -4.5400558 -8.014769 7.6543365 -4.9048963 -3.1083784 16.614792 12.296527 -6.7739663 -13.4563055 22.112186 -17.711542 -35.646973 2.147854 29.670849 20.092363 -9.587685 -12.742837 -1.9655951 21.57729 -26.212868 22.716305 15.231359 -6.281985 44.753082 -27.94669 -9.693328 7.3471975 31.987577 27.042677 25.506067 13.767373 -30.616068 -11.704981 25.531265 -61.17237 45.872402 19.78449 -33.37629 27.069712 -2.0226767 8.142766 -39.21261 36.23911 60.26049 19.134687 17.640152 -4.6992674 43.730606 40.778706 -27.051123 1.6659373 10.836884 12.364088 48.15027 -23.393745 -28.252924 40.459164 -32.365 4.9090734 12.399961 7.2728224 -27.556265 11.427643 6.047466 13.739501 45.31512 28.222343 52.853245 -16.56921 -44.57757 6.5818734 -23.87061 -4.738475 -5.3696733 -2.5327375 74.980125 19.614145 -30.319485 -6.1930113 23.53501 34.37279 14.556573 -4.253391 -10.799428 -0.022976235 21.530277 32.6489 -9.671255 0.84357774 -32.954254 10.688035 -33.627693 -1.2330526 10.343282 -9.452212 -0.030804634 -16.051325 7.8764496 -2.3346715 24.849083 19.01962 10.933871 6.279208 9.860502 16.309166 13.877123 -0.7293632 7.229089 8.966851 6.9410987 3.1332505 20.182663 42.223885 17.75322 4.6105423 2.197673 0.8471127 2.8086782 26.46364 6.461722 -9.11074 -29.77588 -19.954147 -8.208687 20.13091 -0.80023885 -2.4954937 11.150066 -9.447572 3.0250425 -12.034176 -6.637951 18.638481 -6.7266297 -36.16923 -26.122133 9.79239 16.484632 17.500475 0.33376113 5.741532 14.05962 -1.527629 -3.4643517 6.8207874 30.393318 -0.87094796 -34.285244 -28.849047 -16.06639 -4.5276604 -11.146726 0.47571304 11.5217 3.0023339 1.3531374 -6.6408405 -10.138677 -15.059411 7.87448 9.103935 -18.879734 14.000662 17.448366 32.658237 5.2308493 -39.374355 -10.29664 9.681858 -31.15667 -8.136602 -2.1541123 -1.9972113 -0.07879254 -16.961721 19.42563 8.0413885 26.908213 -7.2170844 3.2529073 -0.96051323 -4.069194 16.497997 42.532444 29.911884 -6.572857 -11.890957 10.29696 5.527913 -12.023887 -14.159498 2.2395625 1.6485825 18.70518 -27.123886 -30.120636 -11.874304 39.17523 13.910363 14.654228 -14.56358 57.363335 3.4099271 1.9994614 -48.262962 -3.6959512 -15.79747 20.2692 17.210379	Kalopanaxsaponin C is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin.
5282613	2.5772014 3.1616657 0.32518995 -8.931594 -0.17256355 -7.17592 -3.1977081 5.425824 -7.092121 4.773237 5.6756716 -11.404255 2.778786 -2.0943758 -1.5290658 -5.285863 -2.7948477 3.3788884 -11.135306 -0.37725878 -6.636102 -5.2899423 -0.9132866 -15.307726 -4.878316 6.456038 2.4137635 12.623668 -6.72444 -6.383995 0.82188034 -5.615556 -2.3297265 7.0673637 9.107842 7.1362395 -5.2947645 12.968163 -2.4261172 8.2710495 -0.9588571 -8.5404625 -1.0941919 -2.9325726 -11.139805 -1.5119563 -3.0768638 3.33041 0.19496794 8.161654 8.724048 3.098604 5.1859813 6.5045185 5.211498 -7.1100197 1.8360484 -1.3991721 1.4328473 -4.6727533 -2.1899552 -13.081207 2.33746 15.540722 4.1603518 3.0253048 1.2925068 -0.39078954 3.6350331 -2.3586266 0.42437756 0.10728708 -8.01367 5.061429 -3.3206892 -0.36453515 -3.4596436 7.1602497 2.0489576 3.4409997 -8.590387 0.073329955 0.35795397 9.35387 3.5482254 -3.2908494 3.2113905 1.3077955 14.508166 -5.0336065 1.8054619 6.2615576 5.69373 -0.6201404 0.35137564 0.60747576 1.2933533 0.13486928 3.1522605 7.7125745 6.5671134 3.9908779 -5.7661233 -1.6174331 -8.744513 5.7850966 -0.48608154 2.6667235 2.1715412 9.803399 -4.1863317 4.2860913 -10.474954 -2.5044727 0.561014 -1.6966313 -0.5189973 7.0057387 6.4746532 12.024896 11.094388 4.4782205 -5.4698915 0.56250644 2.4274447 -15.238936 9.769652 12.3966675 0.24137995 4.8042636 14.101538 -7.200118 -7.1889853 5.752869 6.4940996 -3.0914042 3.252639 3.8645558 16.278833 -1.276642 -7.974111 1.4008981 -1.7102579 5.8745885 11.174686 -19.489836 -5.963612 10.035726 -8.240831 1.1628014 0.3101049 -1.8355739 -9.573864 6.346262 -2.4331841 1.2558715 5.793325 11.623604 14.714396 -0.7061074 -10.784759 3.6406436 -4.4032574 -10.092023 6.0750566 1.1432852 7.4462695 11.672607 -6.0555816 5.903087 2.6776445 12.438142 -2.081633 2.8242674 -4.628339 -2.6220212 15.109215 7.896739 -14.343562 -16.811565 2.847483 1.3152857 -6.4132733 1.5332944 8.045344 5.2046 -5.225989 1.8308847 6.071392 10.877513 3.1939845 14.592648 -2.8325691 -2.7385647 0.6306455 0.8195055 2.8177207 6.519793 6.442552 2.9472892 -6.4785123 -0.03261657 3.1093974 5.6197324 0.47298557 -8.944187 2.9156566 -1.1797583 2.7403483 0.68284315 -3.6820738 -1.7390498 5.112061 -9.941751 0.83428085 -0.38780677 -6.948518 -1.9685792 9.319258 -3.1881235 -4.160034 6.474122 -6.671747 5.118643 -20.062918 3.8221145 -6.1789055 2.2101674 -7.124788 10.589688 0.53327996 3.2031927 -6.172596 -5.700159 3.4579237 0.16956586 10.179791 -0.9390442 -5.8941236 -0.4902141 -3.1485531 -0.23559004 4.955989 -3.315724 3.1886072 3.6763635 0.78997374 -3.6897514 -6.305439 5.7680645 6.0539455 -0.78452814 -1.2868772 3.4431279 0.38759834 -3.7845988 5.303329 -5.7152443 -6.2862062 -2.8338864 1.1984484 -6.4036603 -1.9110336 -5.1953025 5.314623 2.3766415 2.7728484 -5.8538656 7.7969255 -3.3339424 -5.538563 -6.490034 0.7849715 3.3985791 0.8892354 8.52035 -3.8268661 -1.7220887 7.254238 -5.1068 -9.0501995 1.7073799 -2.6020243 -1.091848 8.619947 3.9595037 0.19879334 0.443058 6.4772835 6.80969 10.421419 3.9171379 5.6473446 -2.3539722 0.71058303 -10.267468 5.762506 0.39423835 4.6910343 6.028191	(E)-2,4,6-trimethyltetracos-2-enoic acid is a branched chain fatty acid with methyl branching at C-2, -4 and -6, and with a double bond at C-2. It is a branched-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a monounsaturated fatty acid.
53477803	1.9450849 2.8557942 1.961261 -7.6123195 3.8488166 -6.993326 -2.727447 5.094992 -6.3841085 3.3440895 7.0234694 -9.786219 1.4176121 -0.503065 -1.8869158 -5.3531947 -3.245444 4.345939 -12.296421 0.21731755 -6.02304 -6.43745 0.5822638 -11.937585 -3.2786121 8.454563 0.03956567 10.772838 -5.430403 -8.572705 -0.04638364 -7.7817516 -1.9464425 5.437142 6.786739 7.050964 -5.684225 16.909983 -0.5484797 10.285296 -4.5802336 -8.678567 -1.9123325 -2.2587254 -12.724702 0.5042299 -0.5406431 1.6685774 -0.25131536 5.358624 8.787936 2.5534866 7.674972 3.8248718 7.292205 -7.517972 3.33134 -1.8127276 -0.77712876 -3.9411702 -1.0772558 -11.572996 2.5515459 11.939876 4.3217707 2.346664 0.4046557 -1.0955623 4.616645 -4.106123 -0.5168278 0.3999553 -6.543601 6.4847555 -2.2170146 1.0442262 -4.159727 4.755321 1.2991108 4.2524714 -6.7510023 -2.1877024 -1.216139 7.2434235 3.0495236 -1.3291035 4.0788655 4.4124417 11.270968 -4.2543354 0.11658917 6.5326996 6.150107 -0.8524779 -1.0853012 0.8169105 3.5621166 0.2823253 5.13271 6.698179 5.657088 3.3805788 -3.8302941 -1.3451171 -12.458474 4.3772225 0.7348795 -2.193166 4.5584755 11.37627 -6.8456955 4.1542363 -10.695827 -1.5883195 3.1127093 3.5234172 0.11203869 4.7115216 5.772233 8.261033 13.016044 1.5166161 -6.8066206 -0.9438738 2.7930865 -19.007687 10.327583 14.339807 1.4678419 7.2458377 12.24908 -7.997233 -5.3509445 4.2537584 6.478328 -0.4002167 4.6356606 2.4750621 16.199389 -0.0768206 -8.162132 1.9918556 0.17423767 5.165716 13.446742 -15.567523 -2.9662476 11.010145 -8.020545 1.4258925 3.8332095 -0.2898879 -11.411667 2.5340211 -5.8709264 5.036726 5.8222294 10.722738 16.694754 -0.9244107 -10.679894 5.482975 -5.8749313 -9.673912 7.913197 -1.7116681 5.5183883 11.785821 -4.0745344 8.882244 6.25199 11.255252 -0.769639 4.545236 -1.3902295 -0.25581974 17.30857 5.586795 -12.903398 -14.855768 3.8739808 1.7154719 -6.0066648 -2.1725163 8.064551 4.177974 -7.523069 3.3454504 4.795703 10.090296 7.4022965 16.224169 -2.1060731 -1.9346918 -1.5178189 0.3898914 1.4047055 8.797781 5.384928 1.2256125 -8.469066 -1.6274337 3.492584 2.977491 3.2819 -6.0284576 2.4067683 0.28535253 2.4416783 2.6177127 -5.3588614 -1.0391952 4.117197 -8.255114 -0.41318244 -0.056865856 -7.6184587 -1.0288874 9.952241 -3.071211 -3.057654 7.4866085 -6.356929 4.468241 -18.706959 0.55439126 -5.3571453 0.9967275 -6.2103896 6.6113033 3.8937607 4.041747 -6.9452686 -7.305629 4.138362 1.838592 12.951423 -0.42414925 -5.7547936 1.4234252 -0.9059013 -1.1987491 3.7363286 -2.9937541 3.8492808 1.8900292 1.6978803 -0.49887067 -4.4071736 5.9481344 5.9447126 2.2839704 -1.7786242 1.7142011 0.9696816 -1.9380593 7.4486866 -6.212109 -6.0496316 -5.565222 4.0183926 -7.4161577 0.12833124 -5.810825 8.051067 1.7837167 0.6491111 -7.5956936 8.782928 -3.0307837 -6.871389 -3.2414005 5.2373786 6.2920427 2.715684 9.702621 -3.210311 -4.6305566 5.203583 -7.1920333 -5.901417 -1.6089263 -3.5300424 -1.6952804 8.200792 4.8717976 4.479049 -2.6306183 5.145076 2.7992182 12.2438755 4.7834487 6.7847877 -2.5903645 4.0452533 -11.0752535 2.8936024 2.6998246 5.983338 6.5843477	O-heptadecanoylcarnitine is an O-acylcarnitine in which the acyl group is specified as heptadecanoyl. It has a role as a rat metabolite, a human metabolite and a biomarker. It derives from a heptadecanoic acid.
1388677	7.0908394 7.661036 -3.4521623 -2.0908635 -2.647901 0.16383505 -7.3673053 1.2162371 -5.5816784 3.0033288 5.363446 -5.8433766 -1.878946 10.574249 -0.36389107 2.9384935 9.784725 2.3714542 -2.8949707 5.462162 -6.009873 1.1120119 -5.8967233 -4.28074 -2.3301513 1.971503 0.4519261 10.74003 -1.1516017 0.17588975 1.8177575 2.42361 2.8075984 5.4179044 5.209368 -2.394684 1.3277378 0.04819247 -1.916201 -2.043717 -5.490451 2.1129713 7.2532744 -1.3630059 1.1189421 -0.8032619 5.8857985 -4.362966 -2.1230721 1.4357699 3.7276387 -1.3325632 0.51919776 0.51682097 -2.527619 3.932431 -1.9049859 0.7655302 -5.364519 -0.4154505 2.8181028 -2.0664763 -2.9550943 5.6635523 -0.14747876 0.12130579 -1.4759218 3.374623 1.6221344 -1.874543 -1.8507646 3.2403495 0.42821735 -4.154346 2.9834745 -4.1967154 -1.0209782 11.888086 8.113697 5.142274 -2.2027252 -5.4671416 -0.20225988 5.4000144 3.719312 -5.361185 2.0548549 -4.776749 13.504747 -6.987565 1.2604451 -5.6800394 -3.9042125 1.6642314 -3.4936676 8.034169 -4.496864 -1.6397266 -4.800631 0.94486785 0.4944504 -10.71463 -8.828028 -1.4626778 7.614235 1.7258005 -4.037266 -4.7744117 -3.451953 5.27614 -2.7843554 -0.770463 2.4215732 0.34507668 10.103482 -8.392975 1.0510831 -0.9463452 5.452207 7.090764 -0.45198923 0.6121363 -6.375002 -1.0998024 8.645514 -7.799451 8.17572 4.0945125 0.21122465 6.362587 3.8919444 2.3748693 -12.786877 5.213001 10.966989 2.8281868 3.6055443 -0.87356734 1.7709556 7.2278514 -1.8270646 -1.6642072 2.0019002 7.050325 2.3023205 -0.9575335 -4.4830065 7.6239586 -3.792797 3.5764203 0.38888475 0.5111418 -7.5571856 0.20561475 -1.4018049 -3.4329166 4.869261 1.3556721 1.8007964 -6.6590343 -3.5785587 -1.2727922 -9.562162 -4.2225466 -3.7065742 -6.914023 8.40112 2.9324007 -0.19189742 -4.2912145 -6.894171 -1.8581864 5.8509912 -3.193371 -0.20823187 -0.8291356 -4.2061253 3.2937727 -2.9292796 4.72683 4.8679442 0.81049365 -4.7855825 0.36605453 5.9216576 -3.377284 1.3540764 -0.18864006 -1.9153386 2.0978043 7.629624 1.4618862 5.1847982 -3.8008552 -6.261222 0.7545935 1.9029597 -2.6718032 -1.4245118 1.7925192 7.9357214 -3.6947849 2.773371 3.2147756 4.003194 6.4522886 0.8070765 -0.61856407 0.67769045 7.1068444 1.4076298 2.0235085 -0.3588308 0.82905924 7.448493 1.5182779 1.8796346 -5.4309626 -4.765039 1.219467 7.749005 -8.478011 -4.2074385 -6.5157137 -1.9011011 -4.0097547 1.6046984 -5.475811 -1.1851455 -0.21132775 -3.3220515 -0.50674564 5.374884 -0.049377203 -0.53130996 3.094571 -1.4894159 3.1059446 2.9969687 -3.4296513 -1.3748405 -9.537562 -7.634773 2.0048869 -6.1269917 -1.1061654 4.1494236 4.679775 -3.0881727 0.57563806 5.342343 4.6743836 5.841208 1.3434371 -4.677205 5.038891 5.809415 -7.2700706 0.75701547 -6.8138995 -6.7361455 0.7412317 -6.04783 3.4809391 -11.102373 -2.4873576 -2.6928425 -2.4566693 5.2689657 6.683868 0.83843553 -1.1855384 -1.9027727 7.0390215 9.31695 -6.9145093 -2.0062842 -1.346431 -5.0577793 -5.315013 -10.292161 -7.885816 -6.1246953 3.3973174 0.7739302 -8.455729 -2.336304 -3.7130306 5.8280087 0.5270113 -0.23624246 -2.174501 8.889531 -0.40301204 0.63714725 -7.127709 2.2525852 -3.028718 -2.0533056 5.7400374	(R)-tetrindole is an 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole that is the (R)-enantiomer of tetrindole. It is a conjugate base of a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole.
13031202	-1.6368309 2.2599456 -2.3339188 -2.0113354 0.9902427 -2.7569263 -5.8873496 -0.21543318 -0.2308464 -2.394432 4.211711 -3.0912092 -1.1960697 2.3464582 0.99923533 1.5046251 1.2374288 -0.6793165 -7.6573353 2.3651257 -3.6939204 -3.3280878 1.8056967 -2.398203 0.12111393 0.5649169 -1.601708 3.3830957 0.99734765 -2.1936762 -2.1424227 -2.6306498 5.2365556 3.8479004 -0.66856503 4.544861 0.9493325 0.56631356 1.0739021 -1.0877318 -2.6630297 -2.801769 0.4219311 -4.9908686 0.31491765 -1.0851165 4.317653 -5.1861267 -0.5040838 1.873098 2.222863 0.40931636 5.09458 2.3820438 1.5470407 3.5426607 -4.1667767 -1.7771533 -3.8605175 -0.265406 0.039959684 1.0977579 0.11775577 1.7374926 -0.6961227 0.9672054 2.1828763 3.5868394 -1.9028562 2.3393736 2.3214757 3.400348 0.72544694 -2.1149974 -1.8381591 -1.1073289 0.6231675 2.9847345 6.483222 4.2777457 1.925377 -2.6077907 -0.7896804 -1.6335135 -0.06985913 -0.71528673 -1.1041492 1.5714712 5.0387344 0.20623598 -0.5159172 -3.0026255 0.2115379 1.1494515 0.06668432 3.0140526 -2.10223 2.035054 -4.287344 0.97730154 2.4436574 -2.4536393 -4.5086823 -1.8934321 1.1207561 0.09065203 -0.16861108 0.094542846 0.9196454 0.453892 -0.9781829 -3.406818 -0.7944367 -2.1426148 2.1331038 -1.6052253 1.1350585 0.9105819 -1.0063804 2.0342581 2.6355646 -4.6880145 -2.6090107 -1.4829417 2.131652 -1.2351232 1.8456607 0.9766461 -0.19401239 -0.22807288 1.1253679 -2.0273712 -5.4013476 3.593515 5.0080657 3.6757066 0.16979495 -2.12964 2.3706598 2.0018282 0.52401674 -0.63878345 -1.0147285 -0.6391721 2.9254205 -6.185639 -2.5231166 2.5352006 -3.3781364 -0.99674785 3.2142038 -1.2480494 -4.6401343 -0.058735915 1.4286313 0.019342082 4.999054 -1.3299162 -3.5925279 -2.406736 0.61906654 -0.8824293 -3.018138 -0.90273464 2.187151 -3.7839327 6.8664055 2.3552332 -2.5002375 -1.2208837 -1.9994706 -0.13132024 4.7742486 -3.1776888 2.3755941 -3.0116692 1.6488959 -2.8287516 -1.4327003 0.67650396 1.880813 1.0328312 -3.0394726 -2.571441 2.7090034 0.44414303 -4.5817475 3.046997 -0.86937153 -0.44121063 4.9193277 1.0461977 -0.4912066 -0.18134132 -3.7612092 -1.9693354 1.9952136 -3.9480183 -1.8141012 -2.03749 2.6512005 -5.0744905 2.7284088 0.56619155 0.059434175 0.28651407 -1.7943699 -1.1262403 2.0766242 -0.61821204 -4.14228 5.0596056 2.3666844 0.42561707 3.5216339 -0.97990334 -1.2644135 -0.016060155 -2.3499186 0.51748735 3.6712801 -5.7109475 -3.005342 -0.9296571 -0.90567666 -0.23371553 3.586998 -7.27021 2.4554482 -3.3685908 3.4981568 4.4023213 2.986337 0.48577142 -1.2029895 0.15048087 0.3667166 0.656555 -0.6451761 3.153728 -0.028350458 -4.728005 -1.1208459 3.3256698 -1.7685204 -0.86526537 4.176958 1.6964341 -2.9797285 -0.7353371 0.16829237 2.3450928 2.382793 -1.9315606 -3.5487897 -2.596679 2.6687124 0.37254918 1.7994834 -3.6463718 0.6329209 -0.046102136 -0.97713387 3.5151536 -4.2302 -1.0915594 -1.5054424 0.54411834 0.43911737 2.1611085 2.298078 -3.0735738 1.2534335 5.653996 6.1809626 -3.5962431 2.0717704 4.0252595 -2.1408525 -0.32110268 -5.840049 -3.4118576 -2.5076885 3.0679557 0.8861758 0.82303435 2.1785164 -1.2774137 1.2260287 -1.4266646 0.8833307 3.3543975 0.55674535 -4.042563 4.3624644 0.577926 1.5202878 3.8019438 -0.033609495 0.7325737	2,4,6-trichlorophenolate is a phenolate anion resulting from the deprotonation of the phenolic hydroxy group of 2,4,6-trichlorophenol. It is a conjugate base of a 2,4,6-trichlorophenol.
86290137	14.232836 23.667986 4.1281514 -11.164264 1.7521386 -31.239489 -10.029244 14.640426 7.4890475 21.935764 21.814556 -20.353899 -3.594032 17.752249 7.972677 -8.758787 12.687424 -4.8314834 -36.693466 18.464561 -30.46816 -25.958134 -28.219706 -17.448662 -26.365023 10.511451 5.7125278 32.105602 -9.199075 -20.875023 0.27334875 0.48735768 -0.5413029 21.035915 29.766438 7.484308 1.1698076 21.165966 -7.8911996 6.238406 -18.510263 0.8414283 8.027859 -7.3279133 -17.523508 -2.9178693 11.921801 -2.0375774 -6.291508 13.296102 27.536234 -5.8095694 18.54324 7.475902 21.22092 0.63911 5.305677 4.7882576 -9.880579 -11.291684 11.613072 -19.725245 5.8057323 22.697609 -6.8611674 -2.7499197 10.442772 6.2335234 6.7486024 -1.5744128 -4.876876 10.540556 -24.551645 5.5439706 2.0044258 -4.1714506 -20.705635 15.345981 9.347212 10.233501 -11.572924 -11.336183 -2.6129472 15.076775 5.890263 -10.992215 18.03299 4.25858 28.412931 -12.996743 0.035090342 -3.1724968 1.8462023 5.236125 -10.456541 7.1027665 12.16324 -0.1577014 0.20257479 2.4879615 9.589045 -0.27070925 -18.585611 -0.40126073 3.0582705 0.12235379 -8.549355 -9.300449 0.6143924 28.749699 -27.11828 -3.5156698 -6.7216935 -1.4367874 21.68555 -6.331237 -3.227907 -0.5031165 19.871208 20.416967 22.710852 0.86755687 -28.075176 -2.3800218 18.175484 -32.574387 37.723335 20.48718 -7.568935 26.794855 18.016003 1.8829333 -26.088425 19.198685 30.938131 3.7531643 13.093762 3.9653053 33.8485 20.467993 -7.63555 -4.8932962 5.1335335 21.21685 25.955248 -27.065279 -9.412002 29.782452 -25.654518 3.5331707 10.186841 -2.266102 -27.636883 4.1821303 0.45821846 0.9255283 22.83596 23.93687 26.621578 -12.711922 -18.886139 4.543305 -26.155436 -15.997904 -3.7671065 -14.81808 33.320694 12.110169 -22.45317 -4.073648 4.5928535 15.8592205 10.972663 -4.559567 -1.626513 -11.2014265 22.35793 20.194723 -2.5791023 -5.681792 -0.49797398 7.015607 -13.367059 -3.4710758 17.014507 1.2259513 -3.61027 -2.9053657 7.2034035 4.69913 21.171612 20.11735 7.2427354 -10.040646 -5.8056407 6.092603 9.474282 -2.9080245 -0.54629815 1.6744941 -4.8981347 -10.726878 18.556782 25.184622 7.121802 9.63616 6.4003344 -3.104666 15.307673 19.18676 2.7715468 -0.6673963 -7.2310114 -1.6903551 -0.27558282 14.665661 -2.7545805 3.6914325 11.30903 -0.01892085 2.784704 -15.078065 -12.410601 7.226795 -15.633477 -18.682602 -8.390534 1.391754 -0.19852255 5.632147 -2.1918778 11.747281 -0.82283807 -7.85083 6.079964 4.81631 21.930365 -3.9540784 -0.73293215 -12.745276 1.2300346 -1.1934766 -4.27249 -5.330375 7.5118856 -0.80415726 1.5098227 -1.3863232 -5.549554 -7.31849 16.626837 9.119416 4.0538726 3.5463986 -3.3568535 16.234535 10.076755 -22.578255 -3.023512 0.6010095 -7.155434 -4.692168 -7.3567877 -2.7650328 2.004702 -7.0256205 7.6442847 1.6913074 14.882525 -7.635658 -1.7363575 3.5193286 8.972269 6.110458 30.625492 1.3869412 -0.77910984 -15.10721 -1.2565076 -4.1102853 -6.483453 -10.297931 -7.995542 1.9933137 15.299311 -16.914658 -12.856219 -9.083599 17.22011 -0.79300547 19.49321 0.46793616 26.267935 -8.021825 -1.6618805 -28.43266 -2.7775397 5.6198897 7.55456 11.82432	(25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA(4-) is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA.
2942	-2.382714 2.1959445 -4.9029074 -0.40256476 -0.49077135 -2.3985054 -2.19482 1.8869953 -2.254135 2.901082 1.9070876 -5.337799 2.2106998 1.8833328 2.6701996 -1.1788504 1.2550755 -1.6607876 -9.398491 3.4946012 -2.2679467 -1.4500319 -1.5166194 -2.3329713 -1.3555142 -0.5521542 -1.3875388 1.9611412 -0.55648255 -6.637511 -0.061509788 0.762521 0.16697371 3.6947803 2.96087 1.0593936 -1.4986718 2.7734559 2.9522622 0.47453925 -2.0926785 1.1236702 -2.127108 -1.6505723 -2.3764036 -0.57763004 1.8892529 -2.3748918 -0.72969484 1.8305331 2.7415829 -2.015499 2.1082647 1.8694023 2.4358683 -0.91385186 -1.4647894 -2.6900408 -3.0822039 -1.3271401 -0.9661076 0.16796583 1.4001018 2.5425396 -4.33497 2.3000607 0.66812503 1.3511223 -1.9928479 0.9738441 1.0678425 1.0485078 -4.765457 -1.2796541 -1.9019439 -0.17845824 -2.8476043 0.13716131 3.6701367 6.632389 -0.7521111 -2.1111324 -1.329356 4.994525 0.35870856 0.15806897 2.490026 0.025065742 1.4632845 -1.1276474 -2.3072045 0.45231128 -2.2734785 0.26063243 -0.6093627 0.7633437 0.10582718 -2.2773151 -0.18401927 -0.9884374 -0.1471076 -1.854388 -2.4673157 -0.4708411 3.1632738 -1.195018 3.2369916 -1.9501811 -1.8593273 1.6090375 -2.6405997 0.270325 -3.6445863 -1.8655069 3.754879 -1.4534037 3.0695353 1.8218185 0.7172325 2.9134798 1.6341038 -1.6918625 -2.9611864 0.03354138 2.5326824 -3.1993313 5.1536236 3.7485533 2.0448148 2.7916975 5.4793243 -1.4109433 -5.6918826 3.9311686 3.2584822 -0.5037322 0.19088066 -3.7964346 4.749672 3.885518 -1.3858784 -1.3589444 -0.20188701 1.8856773 4.9192357 -2.2433422 -1.4106364 3.034454 -5.447879 0.3091123 2.948531 -0.29800445 -5.79174 0.18360816 0.22368363 -2.5098271 3.6506283 0.63564515 1.6521884 -3.596861 -1.5181303 0.34880894 -4.112223 0.50451314 2.6544 -5.11279 6.076835 3.6333723 -0.8516204 -0.5359 -1.3113325 0.16852218 3.7923152 0.874441 2.6766982 -1.6194861 2.210926 1.5551008 -1.7357846 -1.4748998 2.8081949 -1.4081175 -0.72019196 -1.646791 3.0046914 -1.6788943 -4.466574 2.6852508 -0.6346731 -0.36797842 7.9471836 2.0288632 0.62937915 -0.19717607 -2.8560286 -0.017770894 1.5518388 -1.1406733 0.70412725 -0.6941116 1.5578036 -5.402276 1.962713 0.78105557 0.26428717 1.1176721 1.666534 -0.348157 3.0173526 2.7865558 -0.5943619 5.2339373 3.7393045 1.3252805 4.981938 3.1821978 -0.17759234 4.005845 -0.67917764 0.77082866 0.03551203 -5.7562284 -1.6262594 -0.07374214 -4.5559363 0.46256363 1.6558003 -4.4446726 -0.25422794 -1.4774133 -0.42998543 3.1319191 -1.0107683 -0.79362476 0.11792182 2.742352 -0.93759996 -1.2987 1.360899 -0.55512786 2.0032403 -3.1311848 -2.1136332 0.84581435 -1.8537854 -2.322278 2.938262 0.50065595 -0.62796456 1.3414161 3.0107317 0.36410868 1.3262974 2.5784156 -1.3465049 3.4102921 1.8500501 -5.375638 1.4595472 -2.463487 0.37195772 -1.7026763 -2.9221401 -0.0897675 -2.9197576 1.0737636 0.5911579 2.6057076 1.7830689 2.1413116 -2.7009962 -0.041546308 1.5551647 5.5380135 3.199739 -5.366599 1.8534706 2.8016305 0.36616635 -2.647499 -3.3047142 -3.792314 -1.6924863 1.6257346 2.4880779 -3.6344109 2.5152822 -0.12141499 0.6983381 -1.5597985 1.8572937 -1.971861 2.0132484 -1.6629645 0.64808196 -2.7610235 1.7613052 3.167698 2.4881196 1.1282642	Dacarbazine is a monocarboxylic acid amide that is 1H-imidazole-4-carboxamide which is substituted at position 5 by a 3,3-dimethyltriaz-1-en-1-yl group. It is used for the treatment of metastatic malignant melanoma, and in combination with other drugs for the treatment of Hodgkin's disease and soft-tissue sarcoma. It has a role as an antineoplastic agent, an alkylating agent, a prodrug and a carcinogenic agent. It is a monocarboxylic acid amide, a member of imidazoles and a triazene derivative.
71627252	8.647022 26.227116 5.6921077 -11.109723 5.878499 -28.864063 -7.3830075 16.214777 -3.231758 19.37632 25.703087 -19.395538 3.116679 9.041376 7.2677445 -10.805519 11.805236 5.579705 -42.429825 16.106075 -19.530859 -19.170025 -17.870857 -24.682396 -20.250755 12.820056 6.015428 27.61468 -11.190687 -18.887863 0.015973799 -5.6294785 0.45372197 19.031849 30.201445 14.535916 3.035119 28.492271 0.074137166 9.071679 -10.8233595 -7.992957 -6.8966174 -9.056527 -26.927156 2.3818839 6.6654205 1.9271364 -5.205628 14.435608 27.79976 5.0063233 18.681726 16.58694 20.932413 -10.638008 0.80369234 -0.029218793 -7.1664605 -16.570927 4.3254857 -20.928566 10.04899 27.41188 -1.8770902 -0.2028445 7.0257664 2.0909042 9.970854 -4.723463 4.5562954 5.4546003 -23.913576 11.45217 -1.1219718 5.7908607 -20.79905 16.731218 9.546932 8.498111 -12.019029 -9.001669 1.4930843 19.087011 4.6538744 -3.0567381 10.708543 5.9794555 25.787874 -18.686453 -2.132005 2.0611637 15.901877 1.6046602 -8.297359 -2.0447702 13.9784975 -2.2173598 7.807048 7.6241274 14.292778 10.206732 -16.957487 -2.7753122 -9.114413 2.883433 1.1406261 0.51201683 12.283864 29.238142 -21.753595 -1.9901541 -22.721859 -6.865814 12.92584 -0.6179015 -9.529176 9.325124 18.558313 22.103798 30.09153 -0.73459786 -22.591919 -0.15150253 19.956825 -39.0534 37.14061 27.24912 -8.266161 30.575966 22.490969 -7.207298 -21.92045 22.359882 34.58881 -3.6536052 11.775086 0.6886403 37.75567 20.297644 -4.4111366 -5.104811 7.2799997 21.00269 35.185635 -36.782986 -10.854984 35.39467 -31.12177 3.0338998 15.970785 -1.4386679 -32.09596 6.1189947 -11.166145 8.211077 20.240528 28.62472 37.519268 -15.317605 -24.078922 6.4723463 -23.95504 -14.597375 17.627968 -9.445425 31.674822 21.891716 -18.864634 3.3711462 7.0425806 18.222944 12.383371 -2.9391081 1.372747 -4.1774926 35.85774 11.98179 -9.719897 -9.360692 2.4213872 -0.018648088 -11.040276 -2.0954392 22.952 4.3291965 -6.1783237 -5.844878 6.688882 5.3057504 17.406536 21.40819 4.2861075 -6.531247 -2.8916662 12.757275 8.388571 1.2507778 3.1904175 0.4375627 -9.777701 -9.063379 14.7705965 15.353042 6.427837 -3.0306654 3.1635642 -7.9000535 13.829097 10.595598 0.5418558 6.7854896 8.291672 -6.170952 4.9036875 9.012623 -5.7318206 1.3082824 18.39954 -5.675996 -7.3792696 1.7903627 -14.340192 11.800609 -32.19867 -4.5750155 -13.6900215 0.35388768 -3.7820823 3.4571357 4.578127 13.785743 -9.126664 -10.822941 1.4743302 2.6176708 27.614227 -6.3191023 -11.614914 -10.134879 3.701565 -1.4529971 0.036996096 -7.179912 11.386159 2.244037 -0.25071603 -8.900204 -7.8046894 10.63342 22.833042 9.596366 3.459989 2.252023 1.278477 2.9107885 13.491497 -23.178768 -14.217177 -8.998625 0.7796468 -14.90812 -8.115112 -6.6619883 8.949637 -2.5228884 14.541648 -1.9055939 16.683033 -9.425817 -5.938122 3.697383 13.123344 0.48059884 19.043041 18.469725 -5.4621477 -12.053959 7.571152 -2.6622865 -5.2653794 -0.2409245 -10.8228 2.06429 18.643503 -2.1262045 2.0814376 -10.91607 15.638716 1.490282 18.743036 -2.9117384 18.937216 -6.3491855 7.0828943 -18.62969 1.8660611 8.996043 7.6820273 9.662448	(12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA(4-).
53239708	-6.8707504 14.065011 6.445174 -0.3381555 1.9762125 -43.601517 4.983573 -0.68008554 25.365953 9.315279 0.77205473 -11.001059 -20.11681 14.016592 12.393659 -6.4564376 10.087511 -18.366764 -51.607204 24.204588 -14.188947 -32.85426 -22.720856 -10.68965 -18.777147 4.048939 4.7266912 13.733304 1.5004665 -13.238733 3.7641518 -3.5884266 5.793075 19.944841 34.504196 1.747724 -10.996933 22.615143 4.2307925 -0.7218261 -22.43432 9.873999 -2.9720008 3.2261362 -7.9745746 -0.8609349 -0.37729996 12.23431 -2.810642 44.802864 15.216891 -5.06508 22.413908 4.521494 31.969242 2.2065778 -10.090542 21.151503 -8.187647 -4.922285 10.775166 -14.87448 1.8898842 11.526403 -15.412984 0.9579221 10.31427 8.476366 -0.007433323 -15.285933 2.9943914 7.8834624 -22.05117 9.375558 -0.291245 -14.398533 -37.7661 25.031458 0.21707946 7.8858542 -19.85008 -15.875034 -11.435685 7.3871984 11.140784 -5.9950323 15.891199 5.854932 17.483517 -7.0885744 -3.6464543 -0.66866064 -1.82934 9.041069 -4.3245444 -8.927847 21.267876 3.6698945 0.8725094 -7.0392723 17.695612 -1.6827385 -29.657068 -0.10121225 18.986618 8.37298 -3.7348425 0.054683685 3.7868514 11.182572 -19.128927 12.563607 7.6430573 -4.4597015 29.796679 -18.520353 -7.4919605 12.274992 20.465773 18.325457 20.295305 6.6133995 -23.864223 -10.4521055 15.361506 -40.878822 36.369316 15.778283 -25.807947 17.870314 0.70230556 7.971768 -26.055069 35.58784 43.502186 8.89204 12.51133 -7.9185205 32.00436 28.954807 -16.934624 -0.85037786 6.1749673 7.8910294 47.176167 -15.36581 -17.016466 34.3761 -25.43128 3.317066 19.112513 6.731591 -17.680117 7.240226 0.07968433 12.1797 37.688778 19.282549 41.004005 -9.081915 -38.132957 2.5167503 -19.796936 0.4642913 12.021937 -6.0167704 57.60032 16.620644 -24.400248 -1.1284107 19.336887 24.518826 17.577019 -3.9327023 -6.804955 2.016343 29.086575 27.914392 -6.609135 -4.336225 -22.208818 7.4088607 -21.401712 0.8163286 3.2630107 -5.7400537 5.3211327 -15.953644 7.321921 -2.0027752 15.112428 12.462446 7.537711 14.5748415 2.856658 12.653597 5.3909883 2.6459935 3.8991747 4.2130117 -1.0520594 -6.2287846 13.140626 28.973583 11.449625 -0.37372237 -4.7060347 1.373282 -0.87859595 17.428724 3.0107203 -6.2282114 -16.19414 -7.645255 -9.807107 18.172901 -3.980982 -1.1022773 8.5918 -12.373047 -5.9456754 -1.156113 -3.879391 19.656195 -8.361664 -20.843443 -20.478157 8.161304 10.112508 10.857318 0.24249981 7.43324 5.538875 3.1747003 -5.0697365 3.170888 23.524874 -1.679144 -30.707355 -13.857559 -6.4968143 -3.0191166 -1.5980995 -4.69546 16.342554 5.0347185 6.0089655 -16.758791 -6.2680616 -5.814826 6.7998843 8.254418 -11.906442 12.740315 10.9906025 17.828995 0.4028178 -30.504698 -12.916709 7.8126593 -13.957048 -12.644167 5.4697294 -2.7000356 4.1391616 -9.635341 14.363317 12.280278 19.927088 -2.8404136 2.0784247 -0.53628683 3.1646953 4.0816197 32.516388 27.84934 -3.727337 -14.697814 16.995428 12.586641 -1.3173912 -6.7569685 4.5231338 3.5342078 22.105425 -20.076185 -10.03616 -9.070942 26.822897 7.536542 12.856809 -15.194738 37.443947 -4.6395416 8.259635 -31.093855 -6.585198 -8.176328 18.466982 8.740717	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->6)-[beta-D-GalpNAc-(1->3)]-D-GalpNAc is an amino pentasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-D-glucosaminyl unit and a D-galactosyl residue are linked respectively beta(1->6) and beta(1->3) to an N-acetyl-D-galactosamine residue. It is an oligosaccharide sulfate and an amino pentasaccharide.
5362622	2.088614 3.5953162 0.87462837 -2.0588124 -1.3414938 -1.6363691 -2.7978916 0.021920549 -3.7645464 3.089713 5.238371 -2.3992667 2.4469893 0.62583363 0.16314004 -1.8097115 2.178594 1.745662 -4.326777 1.5807295 -0.56669956 -0.48042017 0.827688 -2.378798 -2.5114925 0.35345095 0.09494659 3.810299 -1.9642134 -3.0341256 0.19466251 -2.4854503 -2.2072423 2.1529558 4.6121345 2.064029 -0.5355449 3.3001838 0.80513465 2.3584185 -0.46601802 -0.8926461 -0.4932075 -1.533094 -2.5610085 0.20256291 0.10826874 0.6336378 -0.79557574 2.0369608 3.7144578 1.3323822 1.6844918 2.4242792 1.2837603 -1.3672588 -0.1734103 -0.760274 -1.1194421 -1.0004519 -0.42365155 -3.322977 -0.58574563 4.852059 1.1206493 1.0403619 1.1404836 -0.12527758 2.1809034 -1.4967728 0.5262705 -0.5208823 -2.1525042 0.57434726 -0.25149417 0.5391072 -2.0592127 3.2005079 0.8405617 0.69977415 -1.2870167 0.48107272 0.10643354 3.4200263 1.2076693 0.06755257 -0.31195238 0.16751087 4.703914 -3.1278389 0.93513423 1.6152455 2.1943696 0.37543917 -0.609195 0.5672642 1.1022043 0.40451694 1.6125531 0.7301085 1.3643584 -0.5848794 -1.6526529 -0.045466006 -3.636252 1.2539189 0.3900569 -1.1272982 -0.12319864 3.6088917 -1.3747307 -0.48833016 -4.358667 -1.7241311 -0.552172 1.4763049 -1.9547461 2.6840034 2.0746384 1.8787571 3.7810283 -0.65628475 0.55158794 -0.3936278 3.4026866 -6.1570396 3.945576 4.4576654 0.25546122 3.9765122 3.9717536 -1.8991551 -2.7288318 2.6510825 3.0692892 0.32296163 1.46647 1.324689 4.5003066 2.2899666 -1.1628091 0.2954623 -0.939708 1.143031 3.5667877 -5.5925894 -1.187018 3.0682888 -2.238017 0.4957207 -0.56498563 -0.14272593 -3.9147093 0.84603083 -0.6953958 0.4718802 1.002296 3.551856 5.5455527 -1.8079871 -4.9772406 1.6163715 -1.7261236 -1.9665544 2.577663 -0.21573396 2.6659064 4.157826 -3.1334162 1.85199 1.2991863 3.8679314 -0.067772545 2.3254848 -0.48702148 0.06653626 4.9153357 2.6158066 -2.1356056 -2.0754907 0.7411355 1.2019788 -2.168143 0.41136009 2.182551 0.22598797 -2.1463907 0.43832332 0.6475043 1.95074 0.39157826 4.0497837 0.98708403 -0.38123727 1.500739 0.78349024 2.9461753 1.2741668 1.3665985 1.4010988 -0.8496597 -0.07883197 0.4849127 1.2681233 0.26005232 -1.1057746 0.7953391 -0.90029395 0.9401932 0.8575454 -1.5208144 0.26487538 3.2350094 -2.8739738 1.7117896 0.42290702 -0.667372 -2.8133657 2.528224 -0.1147662 -1.0883614 3.1713014 -2.862223 1.9343264 -6.204337 1.908964 -2.347439 0.22909221 -2.09845 0.6007855 2.691086 0.8554187 -0.19518399 -3.4446282 1.2691847 1.4562782 3.9407284 -1.4602461 -2.5856304 -2.1255388 -0.57728064 0.252296 1.6279085 -0.57477474 -0.45109242 0.33400586 0.4865992 0.14347562 -1.7233864 2.8797169 2.9493322 0.78040445 -0.74477714 -1.0593446 1.5986036 -1.8406566 2.8571534 -0.3627341 -2.2626948 -2.2256434 1.6123428 -1.4651344 -2.8351085 -2.5254989 1.2353709 0.31058168 1.2768347 -0.7405069 2.9881778 -0.5909835 -1.1290315 -1.512088 1.3925014 1.3013401 0.36782053 3.0341957 -0.5450747 0.093292594 3.1670842 -1.4049885 -2.5022633 1.7530029 -1.1471515 1.7575072 2.5972726 2.8626335 1.4987731 -2.5283623 2.0259776 2.2863348 2.869236 1.1864127 2.5453322 -0.91936433 1.9498727 -1.4579527 0.4035317 0.5148262 -0.021893635 1.6458753	Ethyl 3-hexenoate is a fatty acid ethyl ester of 3-hexenoic acid. It has a role as a metabolite. It derives from a 3-hexenoic acid.
4099777	1.2058794 0.16096072 2.123481 -1.4536732 -4.3073063 -5.516897 1.2980392 2.4527974 -0.23515311 4.599672 0.34897974 -0.88392556 0.3017216 -2.9330215 -1.5974108 -2.0303717 3.4898353 -1.1970544 -3.1845176 1.8197856 -4.952269 -4.0979543 -1.2213203 -5.96344 -1.994319 1.7992258 2.708626 4.253677 -2.1962926 -3.7649922 -3.9796033 -2.5982292 1.8329475 4.532851 1.1935117 2.736346 1.5302331 4.3419037 -0.015155416 7.909688 -3.2554955 -1.1465989 1.485977 -0.066266686 -3.4303129 1.7413576 1.7641709 -0.9075734 -2.939763 0.76985955 3.7588904 1.2851872 3.278727 3.2078204 3.5385828 3.4665973 1.9055152 -0.5381153 -0.567752 -1.3533221 2.5844672 -4.0622234 1.0979447 2.0617564 -1.0268532 0.5229851 2.3328936 0.4893412 2.3150806 -0.64085495 2.2554073 2.9024994 -4.6278906 -0.27369884 -2.5607064 -1.1957403 -1.5232856 -0.6588646 0.7674341 0.7694181 -1.292768 -3.7912388 -0.63820136 0.5013359 2.503638 -1.6328819 -0.7774534 5.970203 -0.42644995 1.3801266 -1.475485 1.4547846 -0.45919472 2.4334426 -2.5879269 1.0774432 1.4508617 -0.6935895 -0.9994135 0.10676636 2.607619 0.23330744 -1.4128121 -2.0046732 -3.0120316 -0.70908535 -2.076684 0.9931662 1.7834725 3.2125525 -1.4612672 -0.27716345 -3.9286788 -1.3909165 0.63692564 0.19290243 1.1049478 0.36116865 1.3458219 1.3965206 2.8285947 -1.1982045 -2.3266344 -3.0911267 -1.6308653 -1.8864298 2.8631952 3.7342906 -0.83383894 3.055766 2.6606312 -1.3179281 -3.9862971 1.764669 3.348318 1.7840317 1.5813165 0.41997284 8.286489 -0.13231212 -2.7497954 -0.2457124 0.4469209 4.876047 5.033798 -6.3410587 -1.2632515 3.1430387 -0.5833578 1.655914 0.57648635 -2.4721637 -4.0347652 0.1355554 -0.612823 2.014469 3.962694 2.1487534 4.2919354 0.592438 -5.7084694 2.0065136 -1.6702616 -3.3905704 -1.4160702 -4.1182604 6.005169 3.707865 -3.4258947 1.4475064 1.0142442 2.4876344 2.5251212 2.2444246 1.4143102 -1.957678 5.815798 5.0178204 -1.3095955 -2.3281813 4.675684 -1.802561 -3.5417829 1.4148159 1.6148721 -0.08155432 -3.4434793 2.516789 0.7096111 2.3402505 5.615723 4.045946 2.0129707 -0.0059550703 -2.2171032 3.572919 3.8674774 1.1348221 0.097624496 -1.461117 -5.798908 -1.5206764 2.7076578 4.7987995 -2.443279 -1.7804053 2.6869483 1.0127898 2.118978 2.7691092 1.1672314 0.4974854 0.29090106 -0.6651255 3.795533 -0.32175457 -5.366481 -2.4201746 3.5777497 1.1978283 0.37388685 0.5687923 -3.0973918 3.5058434 -5.986495 -2.9159899 0.0679632 3.6565807 -1.4669217 -0.7359536 2.3114684 2.5669892 -2.825487 -0.49437955 0.84426683 1.4045379 3.9688954 -1.5091335 -1.8695171 -0.22586948 2.5757117 0.9039992 -2.1851683 -0.47350273 2.2984376 -2.4018695 0.1008531 1.4856671 -3.130092 -0.97278595 5.57448 3.1121292 -1.1148351 2.292186 -2.312054 0.1886107 3.2685256 -2.4230878 -0.10081385 -0.8157984 1.5030795 -2.1439588 1.0363897 -1.1793913 -0.17394835 0.44344085 1.5261732 -1.4532019 3.0071518 -1.5999182 -1.679909 2.3227017 5.290037 5.0066247 3.7068777 -0.07810798 -1.2211411 -1.4732809 -4.661143 -1.4647801 -3.9655104 0.28320837 -2.6435738 -3.4228752 2.4992316 -2.9216928 1.2110145 -1.7158476 2.4340014 0.35912907 8.455725 -0.7968115 3.8039536 -2.7106946 -1.8136914 -5.0167527 -0.26807588 2.7544384 6.9233046 2.156429	3-carboxy-3-hydroxypentanedioate is a citrate(2-) that is the dianion obtained by the deprotonation of the terminal carboxy groups of citric acid. It is a conjugate base of a 3,4-dicarboxy-3-hydroxybutanoate. It is a tautomer of a 2-(carboxymethyl)-2-hydroxysuccinate.
10461815	2.2635295 11.765437 -8.663628 -4.9893656 -1.8043488 -4.8223104 -13.500772 5.8964896 -4.619474 0.05772057 10.213479 -12.775221 1.3714538 17.562075 2.0748506 -2.9746008 10.260033 4.2367573 -14.805349 7.8979335 -9.45988 -0.7567188 -4.200888 -12.783867 -1.1092788 -2.0963323 0.64722276 15.584614 -7.5859027 -6.2807674 -2.6972356 -1.6440371 6.5977955 12.177269 3.6477711 9.170927 4.3268986 4.566802 -1.6585985 -2.1604025 -4.0051317 -2.4182203 7.289494 -8.024908 -4.822639 -1.1119435 12.385571 -9.147249 -1.4801501 2.8136337 10.1138735 0.07191731 7.1301374 7.024752 -4.2385817 2.5145736 -6.9785895 -6.3338675 -9.5013895 -1.2101687 3.1650207 -0.2911998 -3.1608357 7.5394793 -5.3412714 4.2437387 -1.472842 8.349568 -0.2449049 2.1733415 3.9864748 4.714607 -3.6511075 -6.8097672 -2.0908792 -6.0558095 -5.4171276 17.656649 20.25173 18.449215 1.3130863 -10.59099 2.4546266 8.849766 0.4156166 -6.4987326 0.34454453 -0.4692679 18.425203 -8.26245 -4.081397 -6.0423923 -1.278986 4.191833 -5.6200852 11.034903 -3.020532 -0.51316136 -11.350635 4.1855164 -2.5624735 -12.504599 -16.540686 -2.6664648 6.484029 2.0769804 -0.32237905 -7.891314 -0.6295917 5.9531503 -6.143251 -5.083166 -5.4351635 -5.4798784 11.675455 -7.202856 4.3014574 1.5412036 2.0830138 14.705987 5.0636554 -4.4347663 -11.921826 -5.4029646 13.686523 -13.018549 16.53783 4.020677 3.9133112 8.809258 10.804009 -3.9730215 -19.852295 9.529215 16.85995 3.9687908 3.1144485 -4.2195463 7.2959833 13.605749 -3.923346 -3.3763258 0.8679305 6.734682 13.332048 -7.877391 -8.85356 12.456426 -8.792151 1.3682562 8.842767 -4.8889427 -18.606672 -0.103189364 -1.3579745 -4.960701 9.38849 1.748378 2.066152 -10.941877 -3.5747623 -0.44597128 -17.16056 -4.204082 3.7907424 -10.907563 18.581263 9.978245 -6.177558 -5.734961 -6.1133184 -1.2941487 12.99876 -5.5213037 3.6998072 -3.5679214 4.4245715 3.3155031 -6.4313126 4.251988 10.658532 1.8566172 -8.099874 -3.841375 8.836907 -3.960909 -10.441118 8.133945 -0.9029592 1.726401 17.506512 4.8724174 3.8184855 -3.9035578 -10.759647 -2.886179 4.637609 -7.044683 -1.36747 0.047973845 5.4301434 -15.53771 5.5939536 5.6565866 2.4791782 8.297048 2.7387285 -6.894632 8.38252 7.4440064 -1.2999282 11.736769 6.134883 3.7548413 13.05288 -1.1099443 1.2337798 -3.5118802 -6.289983 -0.807471 7.784694 -15.460292 -12.336891 -7.8944144 -11.595587 -5.384564 8.083599 -11.843636 3.8838735 -5.0629416 1.4215714 11.617634 6.397152 -3.2667966 0.013375998 1.6945503 0.90926945 2.5502737 1.4276652 -0.093294784 1.5102849 -14.910965 -10.318034 1.3625897 -8.369819 -4.0912714 11.200368 4.2422523 -9.519364 3.296136 10.301956 10.478232 9.702133 -2.440521 -10.327197 0.067463994 9.962382 -8.545285 1.3470072 -15.077462 -1.1585159 -5.1219335 -10.399639 7.057465 -15.159392 -2.2320242 -2.6362958 0.78056717 5.092362 9.82453 3.2216597 -4.0040736 1.4593065 16.21899 15.3543005 -12.350119 1.0420982 6.493307 -4.627396 -7.609463 -20.641678 -10.597527 -11.525625 10.05355 7.6200976 -6.908453 3.7314951 -1.4019833 10.251695 -2.2722151 3.4431357 0.7833786 13.268236 -6.656984 4.7996197 -6.715201 4.130081 2.350239 -0.69893956 6.4357014	PHA-665752 is a member of the class of indolones that is 1,3-dihydro-2H-indol-2-one which is substituted by a (2,6-dichlorobenzyl)sulfonyl group at position 5 and by a (1H-pyrrol-2-yl)methylidene group at position 2, the pyrrole ring of which is substituted by methyl groups at positions 3 and 5, and by a [2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl group at position 4 (the Z,R isomer). It has a role as a c-Met tyrosine kinase inhibitor and an antineoplastic agent. It is a member of indolones, a pyrrolecarboxamide, a N-acylpyrrolidine, a sulfone, a dichlorobenzene, an enamide, a secondary carboxamide and a tertiary carboxamide.
91972243	-1.1426626 0.36059797 -0.16732661 -3.3478973 -0.46610835 -5.6564918 -0.665186 2.5301206 -1.4117421 2.7673783 4.091616 -4.660106 -0.9033318 -0.920788 0.47175995 -4.5918365 -1.8234432 -1.5018862 -4.095338 1.9545537 -5.2788296 -3.3776336 -3.678365 -3.642594 -0.7903784 0.99096835 2.9840791 2.4427485 -2.8896987 -4.40402 -1.1007555 -3.0370302 -0.45271853 4.0368495 2.029056 2.5937328 -0.8240472 3.3997016 -0.05859913 3.7188492 -0.9112966 -0.6455809 0.40697107 1.1396573 -4.588262 0.81071544 1.3080605 0.21078679 -2.6446269 4.497128 3.6605384 0.9042583 2.434211 3.1802006 2.6756172 0.026908204 0.7115015 0.7026449 -1.422679 -1.4510746 2.0102413 -0.7545903 2.515339 0.23351473 -4.307162 2.5124145 2.8757339 0.7640536 1.0304841 0.1402829 2.0974834 1.167491 -4.384423 -0.3226906 -3.3741004 -1.7290413 -3.8296738 0.2964821 1.5555522 3.9958317 -3.3074098 -3.1602135 -3.0783932 3.1560225 2.0800216 -2.394666 -1.2556648 3.1750855 2.5876389 1.6706849 -0.7285172 0.72992843 -1.4964402 2.9194522 -1.3471206 1.0756341 2.856355 -2.205509 -2.055029 1.601165 -0.38934508 1.2082324 -3.5929217 -0.46360773 -1.0935736 -0.89225125 -1.9100627 -1.6027575 0.36368802 3.819521 -5.8319902 -0.605809 -2.4806468 -0.07787831 1.9896348 -1.0837672 2.2798755 2.5363433 0.09477119 5.902499 3.4685974 -0.70470524 -1.3867693 -1.7588844 1.9249907 -3.7347798 6.899254 4.4515147 -0.17878908 2.56279 5.7595143 -0.35119826 -3.580938 4.773155 2.2324014 -1.3668951 0.59738046 -0.94964164 6.9784775 1.3035899 -2.3543994 -1.3880919 1.5761497 3.5401847 5.913843 -4.6018677 -1.6636992 3.5462418 -2.1406088 -0.6210662 0.8302942 -0.8983125 -1.0222752 0.049560964 0.84350884 -1.0349196 3.3903766 0.7973312 4.343661 -0.34686524 -5.1239367 0.15015312 -2.9378033 -2.4405565 2.0444438 -4.096737 3.819731 2.6458893 -4.4315786 0.89231074 1.5383853 3.327704 1.0434473 1.0337454 -0.22144444 -1.5466816 6.381201 6.209687 -4.1339293 -6.972157 3.6756954 1.7579033 -2.463954 2.0508788 1.9192401 2.144796 -2.1371737 1.5593507 1.8844745 2.8686638 5.029269 5.0516562 1.2279276 -0.38524312 -1.8896244 -0.34313023 2.074747 2.0026836 1.0542872 -0.6622039 -3.1514213 -3.378022 2.0775692 4.4316387 -0.3521812 0.06447996 2.3636892 1.3320572 2.0706038 3.0239036 -2.0879567 0.14742646 -0.3013369 -0.49552536 2.5921903 1.8979994 -3.2735066 -0.934436 -0.4854602 0.49873465 -0.43465847 1.495461 -4.4240394 0.9630681 -4.036926 -0.7206016 -0.713084 1.8655515 -1.9022051 3.5425067 -1.152766 2.9251873 -3.9430714 -1.0042773 2.152733 1.1307299 2.6325448 -0.23677947 -2.0242739 -0.015167594 2.8775053 0.06691268 -1.0454047 -1.5326322 0.09307672 -0.73073876 2.8631659 -0.30667704 -3.315285 1.1020517 3.392911 2.4944127 1.9395763 2.8913827 -3.1553516 -0.5326749 3.1403592 -2.6944265 1.2021133 -1.6008482 2.137629 -3.2940223 0.08941695 0.33843413 0.26906192 0.3080135 1.3674152 3.1162627 4.0921497 -0.84492296 -0.9838076 -1.2155489 2.4557679 5.240055 4.822079 -0.9508228 0.43832856 0.24997166 0.16163954 -1.0911509 -3.8301294 0.14358383 -0.97820675 1.0908871 5.6000395 -1.8119799 0.99267274 0.8536402 3.8379953 0.7678699 7.9757442 -1.2045869 3.4861827 -3.0121481 -1.3805158 -4.4904976 -1.5073143 0.9526949 5.1085763 1.2214689	N-acetyl-L-methionine sulfoximine(1-) is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine sulfoximine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-methionine sulfoximine.
51040902	5.3628263 13.456006 6.7205243 -4.728222 -6.737349 -28.097422 -2.6115649 -3.8080688 20.723017 14.791674 9.149332 -14.762372 -17.51472 26.177946 11.575876 -0.59879005 25.529068 -14.011698 -40.696545 20.29176 -10.3276 -35.26653 -24.276384 -3.1442814 -22.476377 7.2374735 1.0920585 24.077158 2.2126372 -16.307997 6.2733474 0.068551734 -0.08670372 17.72784 36.996223 -2.1046708 -8.610339 20.13176 -4.8853774 -0.30190596 -23.393349 10.500967 17.852987 -3.1487784 -5.7444983 -0.89964426 -1.4562488 8.794558 -4.5229335 31.323032 16.142193 -13.949277 16.865084 -0.38856766 20.796759 14.098344 -6.280033 24.497723 -6.075483 -2.4449406 15.310493 -18.646107 -4.0207534 26.210154 -13.46267 -6.675593 6.5872383 9.171923 0.21295643 -15.717965 -7.995845 5.9618435 -21.917484 3.455018 8.247179 -12.541595 -19.819347 29.696663 2.4254742 10.385921 -14.9956665 -11.123581 -7.1266704 14.272332 9.763994 -8.051592 14.879149 -4.6027327 21.936146 -7.5949416 5.012088 -2.7266963 -6.9491835 5.775865 -1.7945497 1.733375 9.837211 10.440152 -8.182828 -9.606304 13.022043 -14.792887 -22.713846 2.2022562 18.255987 14.525519 -8.797617 -11.199215 -2.195442 16.385353 -19.2337 15.968225 10.4622965 -4.883717 29.121805 -18.797792 -5.2752776 3.1452687 20.520763 20.190958 16.042965 9.978357 -19.475948 -6.906914 19.343538 -39.149475 29.245691 12.578499 -19.931438 19.664173 -0.5555065 5.860568 -27.846209 22.005714 39.264893 13.210898 10.900569 -2.0629854 31.526062 27.126728 -19.458761 1.3522162 7.5905914 9.138578 29.388763 -18.069183 -20.811403 24.939383 -20.267683 3.172623 4.1026554 3.501027 -20.57389 8.060272 7.021249 7.0083647 28.15164 19.047098 34.49825 -11.902731 -26.961033 4.920181 -16.17884 -4.332309 -9.261916 -0.49794292 47.34558 12.30939 -21.372921 -5.083319 14.757095 23.439291 8.261739 -1.7387824 -7.756461 -1.0675181 12.620783 22.835724 -6.128873 1.346614 -21.177568 7.2901134 -22.930574 -0.49079597 8.397864 -5.8764515 -4.3678613 -7.3983936 5.269795 -0.887263 18.81499 13.722704 8.01286 -0.010894252 8.180941 10.034836 12.74505 -1.1419883 4.662683 6.738975 5.8311667 3.5177724 14.299066 28.232061 11.549944 4.4867887 5.327328 0.13874425 4.548312 18.489431 4.670027 -4.672194 -20.976946 -14.993615 -2.3197498 11.4773855 -1.008822 -1.6282635 8.269213 -3.3806944 3.786973 -8.944428 -6.366048 10.858531 -4.5964994 -25.55899 -16.102087 7.751704 11.113125 14.040696 0.103440195 4.120443 9.281614 -3.435258 -1.353036 4.8606997 18.956242 -1.1383386 -21.386093 -22.637104 -11.450658 -1.1959306 -9.396622 1.540481 3.2041986 0.28625688 -0.757111 0.25469026 -7.8524137 -11.092594 5.458281 6.016753 -13.166954 7.327294 11.620091 22.649214 4.8417897 -23.791946 -4.357549 4.952533 -22.399548 -4.393617 -3.8583817 -0.90077543 -1.6044987 -12.052207 13.522337 4.0485325 18.055647 -7.038762 2.776406 -0.477068 -4.346504 15.945653 26.875141 17.2603 -5.3042517 -4.889089 4.4643936 -0.1432041 -12.74929 -8.993523 0.58191407 0.45187223 10.451307 -18.013498 -21.980915 -5.8151374 27.352274 10.345704 12.314889 -9.461913 39.777744 5.0830836 -2.2716436 -34.333454 -0.9794438 -10.008675 13.784427 14.146401	3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]arjunolic acid is a triterpenoid saponin that is arjunolic acid attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a triterpenoid saponin and a pentacyclic triterpenoid. It derives from an arjunolic acid.
5461056	0.33132914 3.6757004 -2.553282 0.42728233 -2.7723455 -2.7139938 -0.32513463 0.1485955 1.1340511 -0.19525668 -1.1327238 -1.0040703 -0.11936366 1.2735196 -2.3795676 -0.6379595 0.89449996 2.2506483 -1.6076529 1.5474347 -2.9493928 -2.0473928 -1.411944 -1.8561925 -2.0424542 0.490731 -0.1283253 1.0810145 -1.4401971 -1.1507472 -1.7723225 -1.4112489 2.3373063 3.6176393 2.765874 1.376 -1.23126 -0.7779098 -1.1445932 1.6448188 0.92072856 0.87939763 -0.2297754 -0.75929004 -1.4168963 -0.7386988 0.38900766 1.173874 -1.0476978 -0.31658554 2.6617234 -1.1523869 1.1141276 2.7106266 0.16391456 0.27168217 1.033718 -1.7445277 -1.3949357 0.46083528 -0.008121178 1.0947908 -0.7501975 0.75955755 -2.0765684 0.4658483 1.4874878 4.0583553 -0.22030637 -0.871699 0.77339554 3.4352715 -1.9054935 -3.6745515 0.5082115 -3.9280827 -3.578006 1.9971445 2.7883377 3.517178 0.06583724 -4.121272 0.3363216 3.1515102 0.60520524 -0.52298206 0.4380696 1.3273263 2.298895 -2.2557614 -0.94755214 -0.0075211823 -1.3636898 2.0862477 -3.6977434 2.7048337 0.3062046 -0.54302204 -1.4180881 -1.0754137 -0.37774202 -3.3379855 -3.4618263 -1.2037038 3.5323184 -0.7318815 -0.213676 -2.686923 -1.5017502 3.270363 -1.6372566 -2.29989 -1.2348211 0.15986475 3.3834858 -0.8736511 1.5960315 -1.6176556 2.3794956 1.8753526 2.2390475 -1.8374602 -4.6057367 -3.0610075 3.8517723 -3.5951204 6.186934 1.4683805 1.0191016 3.4457757 2.9554114 -1.7190413 -2.9130278 1.719513 6.281126 1.3448795 3.5937502 0.84559846 2.9804342 4.062104 0.033681653 -2.0716813 -0.08365822 3.9365408 3.3214335 -0.06337099 -1.295527 3.3367333 -0.5804838 -0.37110612 0.57137656 0.8201995 -5.756312 -1.4377995 0.52010167 -2.1240098 4.8307085 -0.033719957 1.0766425 -2.896428 -2.691484 2.0204465 -4.792358 -0.6030691 0.28667152 -3.8076882 4.671141 1.9899206 -2.9223628 -1.9124482 -1.5818704 1.4326556 2.1051943 -1.0826968 0.40551937 -1.8948017 1.1040521 4.033473 1.0582767 2.14754 0.8791028 -0.121885225 -3.0286462 -1.4750857 1.4804878 -3.5097294 -1.2974173 2.4907146 2.2794058 0.18657511 4.39452 3.978399 2.163056 -0.6542462 -3.2628438 1.3144641 3.3246202 0.014225081 -1.1427948 -0.6553593 -1.516679 -3.4201324 2.3964825 4.6624646 0.32502475 1.9910388 1.9091383 -1.3108052 1.174845 1.7941823 1.78895 1.4880668 1.637499 -0.014945779 3.8921123 0.6034439 -0.8245968 -1.9313368 -1.420942 0.52491975 2.1988046 -3.9262354 -1.5220376 -0.5879637 -3.615214 -3.3208828 1.1146144 -1.8114731 -1.8435578 -1.899826 -0.57584405 1.9253594 1.0972866 -0.58606154 0.65931284 0.09602642 2.052884 -0.22696936 1.802131 -0.6579617 1.4299356 -3.6490736 -3.0752857 -0.043310486 -0.1616881 -2.8060138 2.1092136 1.9411151 0.46914655 -0.4500191 4.78267 1.5180535 -2.4841025 1.0435811 -1.0474577 1.9893943 3.595354 -3.4294026 0.6798677 -1.2556956 -0.71365625 -2.0638943 -3.365047 0.94351643 -3.5039499 -0.85923034 0.2147193 0.507837 2.6543753 0.18228589 0.4915154 0.6485325 0.9076688 4.1140065 1.3568434 -0.95717937 2.0751803 -0.30767268 -2.1068358 -2.7848127 -4.2986536 -2.1182857 -2.0517359 0.7355721 2.87604 -3.1848674 -1.9947505 1.053076 3.4780304 0.23563696 1.9706067 -1.6804017 4.2019434 -1.1748183 -0.1643832 -2.876476 1.3788872 -2.3188872 1.8016937 1.4144337	Dihydroorotate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of dihydroorotic acid. It derives from an orotate. It is a conjugate base of a dihydroorotic acid.
23687886	6.6831784 4.375823 -0.9706892 -2.7752445 -3.0576966 -9.277912 -4.698414 2.2906897 1.5606434 10.850681 8.844132 -8.98552 -3.2913089 9.907054 2.7796543 -0.9511436 7.400878 -3.4561157 -12.272816 6.699679 -11.093414 -9.395824 -9.446886 -3.649469 -9.816632 4.0482097 3.2362626 16.176624 -3.5538156 -6.818608 -0.26484206 1.5131154 -3.00291 8.888587 12.624521 0.48986208 -3.3803363 6.8683534 -7.3776407 0.6549685 -7.5743995 -1.360317 11.393156 2.1028457 -4.8164096 -1.1650907 4.7981534 -1.086473 -3.5611 8.083595 6.0485196 -3.2599113 8.087515 -0.4865848 2.6018083 5.770426 -0.84326434 7.720702 -2.5005546 -2.0616329 7.801264 -7.613929 -2.4765177 10.384201 -5.1644216 -2.814758 3.144674 4.94209 2.9983475 -6.2400303 -4.232763 1.8257576 -6.963825 0.6880207 3.1150851 -7.362233 -5.08527 10.944121 5.712115 5.4037914 -3.0807652 -3.4021368 -3.1381948 9.24123 2.1311986 -8.461389 4.371825 -2.5462315 14.38887 -3.8238623 5.415539 -1.4405329 -5.0276704 2.393504 -3.6816711 6.12608 2.1435504 -0.18029809 -4.2374125 -0.6659913 0.15861657 -6.138898 -11.116065 2.1621644 5.937905 5.129129 -9.744306 -6.990603 -4.6667027 9.495101 -14.075794 3.6540396 6.8902054 -1.9292986 8.511868 -6.2559094 -0.9425707 0.31910464 5.483196 11.982575 7.5664597 3.2204666 -7.57398 -4.0772605 7.292306 -12.609449 12.388491 4.2513247 -5.5078225 8.320534 5.5323033 0.39418206 -9.623634 3.5380368 8.103587 0.1250619 9.836911 2.3114119 9.809179 7.841239 -9.212784 1.7869306 2.935638 4.815108 5.145117 -3.4889078 -9.392764 9.28223 -4.9383416 -0.013796724 -1.0489886 -3.0499322 -5.5759797 0.2638476 4.757492 -2.4717054 8.450522 4.7126575 8.573054 -2.0587516 -8.760658 1.55529 -9.651359 -3.1404877 -10.821281 -3.4996374 10.681929 3.061124 -7.8070703 -2.8976119 0.83588576 5.4399185 1.9834609 1.4818065 -3.2496915 -2.2145789 4.36754 12.975432 -3.8887181 -0.22555484 -3.3880131 9.35022 -7.990906 0.92249376 5.259134 2.0538561 0.67228794 -2.3967414 4.5998263 4.6502886 9.344221 10.93139 5.4839473 -5.633707 1.1377765 3.6631322 7.86877 2.1781843 2.7612712 4.2573233 3.2733476 -0.6568334 9.362726 9.8681135 6.1225557 5.5321164 2.6147995 -0.39290527 2.8966565 8.240907 -0.9416584 -2.447685 -7.8368196 -5.6465397 1.8842947 2.5555933 1.7579782 -5.264678 -2.2691615 -1.4509946 3.0578537 -7.0331836 -5.2896085 2.1487687 -0.80845904 -10.633092 -6.1983814 2.0597773 0.16086984 7.9592457 -0.0958814 0.23214959 3.4736066 2.922064 2.3440037 2.7407815 6.9393244 0.81940526 -2.0423143 -9.1614485 -6.028195 -2.8594918 -4.5616727 2.235702 -4.237221 2.0915523 1.0452715 3.7098083 -4.1481476 -5.3434687 4.5962205 2.547596 -1.4778131 4.284414 -1.4721321 7.424459 5.014878 -6.722068 -0.94669986 2.8786435 -4.7514334 0.7669964 -2.6629906 1.548758 -3.6159248 -4.660038 2.7921877 -1.7257055 7.539443 0.98464376 -1.5888078 -3.3534257 -2.9292176 7.7036614 12.046188 1.2790283 0.10950062 -4.300254 0.16124585 -7.75104 -8.209214 -5.1123185 -0.052442335 0.54089034 5.8390923 -10.812963 -10.729197 -2.8025072 12.978689 5.3217816 6.2287297 -3.3192692 15.395368 -1.0094835 -4.2789893 -13.679017 0.12638825 -1.9629875 5.4852705 5.338854	Sodium 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate is an organic sodium salt having 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate as the counterion. It is an organic sodium salt and an organosulfonate salt. It contains a 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate.
118987288	-1.1435465 8.5262985 1.5674372 -0.81209105 -1.9377868 -23.809263 2.1298435 -0.5460474 13.796502 4.2533627 -2.5802417 -5.214938 -11.1537285 7.442702 4.560773 -0.7045479 6.4691973 -8.049773 -24.802456 12.740723 -7.0403647 -15.80726 -11.116326 -6.3503733 -10.003122 3.1990907 1.7786779 7.069001 1.6460106 -3.857493 2.1467595 -0.26678154 5.2718344 11.440398 19.074709 0.63942814 -4.639155 9.664557 2.03937 1.4822263 -14.47651 5.3822174 -1.7059157 1.1987066 -2.860812 -0.11694043 -0.34598202 5.664521 -4.0022135 22.180346 7.7323437 -3.4535105 9.645332 1.7997875 16.046946 3.113284 -5.117985 10.922738 -3.915507 -1.2643471 5.4736714 -9.09454 0.08990654 7.618973 -8.42117 -0.3887253 5.130683 6.5552 -0.40847194 -8.560496 1.3844287 5.531019 -10.593008 3.8472695 0.931349 -9.580271 -19.254898 13.184075 1.1283224 4.444541 -9.930952 -10.421877 -4.8740687 4.467452 5.900217 -4.210864 6.826069 3.1828802 7.2595983 -3.7446487 -0.99508965 -2.5724201 -2.716313 4.467803 -3.316094 -5.3740177 8.282112 1.8998698 -0.21320435 -6.038595 9.766316 -3.296483 -14.814043 -1.0516752 12.672202 5.073323 -3.3995957 0.0030664504 0.2931697 3.846123 -7.8328443 5.935074 5.290685 -1.8451667 15.932755 -11.611851 -3.9554214 7.614302 12.481139 8.662207 9.6073675 2.9606283 -11.706168 -7.00054 6.893521 -20.58604 17.29472 9.774701 -16.304766 7.484257 -1.4131005 4.027396 -13.0256405 15.622624 24.605877 5.742194 6.6752014 -3.2603664 16.63372 14.69668 -7.496996 -0.8068044 4.379736 4.1674967 22.201958 -8.428408 -9.170862 15.936253 -12.286552 2.555404 9.654014 3.3932846 -7.811783 2.2442667 0.66706663 7.269536 21.615726 8.401346 19.20337 -5.9496374 -21.395372 1.1196374 -7.74547 0.19023564 3.9544816 -4.0733194 32.69075 8.864409 -12.517412 -3.0949414 8.90119 11.800595 9.067115 -1.7257445 -3.1157155 1.7446781 13.082106 12.727242 -4.8263073 0.3419394 -10.994809 1.3114724 -14.598667 -0.29831594 1.8750361 -3.3212843 4.053361 -10.173178 3.1740184 -1.769833 8.954106 5.6729975 4.7986727 7.346376 0.11573191 7.790624 4.3814015 2.043907 2.0461445 0.7513159 0.007428229 -7.167086e-05 6.267035 15.840992 5.267555 0.21300259 -0.51779026 1.6898568 0.7505809 9.538267 2.6808815 -2.360721 -8.86237 -3.6443005 -2.5735102 9.089937 -1.9805244 -1.837542 4.429591 -6.825593 -2.4824378 -3.8521311 -2.5950139 10.374213 -4.008071 -11.555819 -9.657616 4.2466326 4.727545 2.7686062 1.8407506 4.1733284 2.8671257 3.383586 -2.6725929 2.5259686 11.221482 -0.1383718 -13.634003 -6.5320005 -5.3541093 -2.9950438 -3.7541654 1.2359284 8.2678585 0.75338626 2.6556814 -6.1408663 -3.7396312 -4.8229384 5.220481 3.1208014 -8.996811 7.7111835 7.0195613 10.558092 1.9238273 -16.769106 -5.4315314 5.6232104 -9.101709 -5.8306594 2.5593498 0.49808168 0.11940494 -4.366962 8.084699 4.1829457 10.208252 -0.48954666 0.69732416 1.2319467 1.8405493 2.3079178 16.609238 14.361625 -1.5792531 -7.4820642 4.676254 6.8392053 0.30055124 -4.371379 3.9527526 0.12025522 9.150549 -10.65969 -7.4068365 -5.425861 12.638021 3.894291 5.3332467 -9.185575 19.121191 -2.2505565 2.1929414 -17.203926 -1.7881398 -7.5292425 9.755993 3.6226432	Beta-D-GlcA-(1->3)-alpha-D-Xyl-(1->3)-beta-D-GlcA is a trisaccharide consisting of D-glucuronic acid, alpha-D-xylosyl and D-glucuronic acid residues joined in sequence by (1->3)-linkages. A repeating unit in glycoprotein DAG1 It is a carbohydrate acid and a trisaccharide.
5937	-2.2324176 -0.9072628 -2.3302007 -2.115958 -0.15487659 -5.673709 -0.74358034 2.04595 0.45983505 0.91170025 4.9739013 -7.274175 -2.0712333 3.2674823 1.517304 -3.6706924 -2.6107755 -2.5780487 -8.417242 3.344097 -7.212951 -2.4815052 -0.9856388 -3.0299103 -1.8835601 -0.8363681 -0.27088618 6.6857643 -5.130824 -3.018458 -0.09301534 -2.1381328 -2.7403555 6.659285 4.348265 4.023451 -3.4012847 4.5622063 -2.8508008 -0.40200746 0.32338372 -0.3695191 0.2903818 -0.41128016 -5.756813 -2.1097524 4.2937574 -1.6059012 -0.8268234 6.388901 3.026073 1.0317234 4.383442 2.599502 0.0730216 1.3085761 -0.9272669 1.1917329 -2.1589944 -3.5090706 0.62889946 -3.565305 1.8398612 3.9623306 -5.497201 1.8425324 3.7044444 1.6265525 2.1746485 0.62123513 0.58476055 0.42265245 -3.2087872 0.3377261 -3.2980282 -2.4543571 -5.3616133 6.2158537 4.4316225 8.354622 -1.4105217 0.282342 -2.4353793 4.2607155 0.28651 -3.2949307 -2.4214168 2.927887 8.339576 -0.6049105 -2.5420575 -1.6002729 -2.630256 2.0881944 -1.1766756 2.9034603 4.074289 -1.2729111 -0.49308205 3.557604 -2.5697875 0.57222056 -3.5955396 2.1125157 -1.6216788 0.4400031 -3.1824074 -3.3464592 -0.84780097 3.3031874 -8.953092 -0.99902403 -2.1612377 -1.6275867 0.84708095 1.598064 1.4841524 3.7370555 -1.0214483 7.021772 4.5384736 1.0611292 -2.7340932 -2.9962585 1.6568282 -4.925235 8.948525 2.5249405 -1.7667353 1.3589488 6.0259113 -2.929486 -2.1481433 4.0244455 0.6526934 -1.506884 2.5980089 0.86887944 4.7600675 1.8467118 -4.9282503 -0.21811055 -2.083413 -0.35316125 6.674425 -4.0808215 -3.412653 4.17436 -1.5109993 -1.8818322 1.9451994 -3.5602672 -0.42787257 0.76262826 1.6009749 0.10514618 1.4159787 1.0217156 3.5565147 -0.19586787 -2.747991 -0.1629174 -4.3083663 -0.15555373 0.5583931 -2.6050115 4.0677667 3.1543686 -3.8918905 -0.18571499 3.7291663 5.161872 1.3328102 1.0701399 -1.7114768 -2.0455992 6.0024376 5.1167803 -4.408407 -6.4615045 0.6387725 5.447967 -1.8173077 0.5603565 2.4756272 4.720959 -0.756676 2.631786 2.3789825 3.3044913 3.9514387 5.9456244 2.2345183 0.05783967 1.0959096 -4.4292645 2.434942 1.953831 0.7152395 0.3033608 -3.127323 -3.1758218 4.00275 5.4862075 1.5088679 2.6427436 -0.043597683 0.203238 2.0812724 3.2809682 -3.8685038 -2.0546784 -3.0801406 -0.19257233 -0.5356401 1.8081325 -0.09786738 0.023484752 -0.9159534 -0.45758748 -2.943954 -0.8356652 -4.858286 1.0733559 -3.2793555 -2.2423942 -1.4748476 2.7486992 -0.1775446 4.4431896 1.6356981 6.8262715 -1.85811 -0.7156353 2.135778 0.4266314 4.018609 0.5556647 -3.880663 -1.1804523 -1.291106 0.59490776 1.637907 -0.7661258 -0.5941284 1.9521204 3.622643 -2.185905 -3.8202646 -1.9795074 0.0014965218 1.414267 2.7448924 0.6673175 -3.5915847 -0.9232516 1.0111816 -1.5642215 1.3346856 1.3715949 2.0966957 -1.0895579 0.87156844 1.3817291 2.5655794 -0.9331197 1.0302063 1.5712095 1.208101 1.8683503 1.5369302 -5.4626794 -0.64355093 5.106743 7.657018 -0.19217347 1.3083282 -0.11647819 3.5830631 -2.9818602 -5.7749653 -2.0230103 -2.3269672 5.067043 7.1716657 -2.1049502 1.5588174 -0.29871687 5.3416853 1.8516128 7.050961 -1.5782522 5.3786273 -5.4879346 -1.8272576 -6.335406 -3.7284327 1.167681 2.6473339 2.0349753	Dimethylmyleran is a methanesulfonate ester that is hexane-2,5-diol in which the hydrogens of the hydroxy groups are replaced by methanesulfonyl groups. It has a role as a mutagen and an alkylating agent.
11297086	2.5135336 10.73794 5.6332555 -12.351026 3.8971446 -17.174114 -4.6526804 8.632418 -4.1642585 5.9426975 8.754212 -16.586517 -3.32803 -1.8215647 -1.1393324 -7.013948 -1.7481985 3.6848083 -25.176105 3.9042559 -13.204903 -13.714532 -4.2803392 -22.887707 -7.8753576 14.201992 2.6236062 13.26618 -8.394805 -12.661265 3.356688 -9.081792 -0.51839215 13.685728 17.380865 9.943289 -10.572876 25.433695 -3.8495498 12.117237 -9.824932 -13.745194 -2.0049157 -2.7558115 -16.436047 -0.038117625 -4.6506176 9.100424 -1.5039091 20.544056 13.941998 5.360171 12.878122 8.378487 14.51843 -9.906625 3.2185848 3.0575836 -0.54471016 -5.7695246 -1.7113851 -21.049633 5.3671308 21.670652 7.017482 0.4344738 1.1364875 -1.0176365 2.2403512 -5.5451617 -0.49557358 0.075353146 -10.978656 11.027235 -4.2671757 -1.774631 -8.08484 12.959341 0.52410066 3.744659 -14.926932 -7.1126447 -0.7732407 12.376779 6.294002 -3.105852 11.078903 6.8992114 22.621077 -9.767171 3.707326 8.207391 7.4356112 -0.7620636 2.615943 -1.6094722 5.1792784 2.203542 7.0459647 11.312978 12.497297 8.040071 -13.419239 -2.1685905 -7.917621 8.037163 1.0927107 6.137879 5.254932 15.242727 -10.698051 9.245291 -10.375359 -3.9367533 9.403341 -6.7345715 -5.3035054 8.877638 14.104938 18.035452 21.38801 8.495586 -18.073158 -2.3014226 8.119053 -28.96702 17.271088 21.043278 -3.6871173 12.469848 17.603292 -6.997485 -11.077995 13.534468 20.001373 -3.0775259 8.135329 2.5118976 27.85946 2.9248755 -14.303079 1.4067215 3.3236446 9.998869 27.170135 -26.285137 -10.961762 22.787256 -17.651712 3.612364 9.637014 1.3451641 -14.795004 7.2152987 -8.293 8.232051 17.128521 20.216267 30.631874 -3.410977 -22.63509 3.258282 -12.693296 -12.996854 14.754463 1.6980389 22.62212 15.416568 -10.441643 12.040968 9.130862 19.689056 1.1014061 -1.4384894 -6.123418 -0.4599477 27.812906 15.332282 -22.001688 -23.822622 -2.9849744 2.8148744 -12.446036 4.2094707 12.669623 5.6156707 -0.43187612 -2.8563342 10.439783 14.464771 7.0894217 21.837343 -4.4397354 0.87645483 -0.21987137 5.569088 1.3132479 12.070394 8.74841 2.0489125 -9.549714 -1.3981586 8.17325 11.065604 5.361312 -12.819522 -1.0480387 1.478742 0.1532393 4.2552385 -3.5415354 -3.3470273 4.524795 -14.526687 -2.7630243 4.347574 -13.164109 -1.7901611 15.63968 -9.377341 -6.40452 8.062828 -7.1593843 11.24135 -29.294937 -1.0100814 -12.24965 1.8364717 -9.693337 14.47194 -0.5317821 3.4897904 -8.441989 -5.851472 1.4277698 -0.47599685 21.682589 1.7944108 -12.835976 -0.4947272 -2.5221188 -6.536356 5.4697857 -5.0722094 11.887423 7.0242534 3.7226868 -8.110024 -7.17376 11.374342 11.111226 0.67046994 -3.8470466 7.477896 5.2792253 -1.7880379 9.675485 -17.500547 -13.775615 -4.2513556 0.6852307 -11.486379 -0.100815415 -6.900424 9.8182535 -2.0733252 4.7105803 -7.963085 17.150816 -6.819362 -7.0439305 -6.08738 0.43885335 3.3939238 9.821195 23.799797 -7.412102 -9.755405 14.292334 -2.970209 -6.9479146 -3.00543 -2.9316998 -2.744698 20.53493 2.7829573 -1.197032 -1.9705943 16.146276 10.592261 15.452517 1.587482 18.96947 -3.1888385 6.6789536 -18.93761 6.534764 -1.6619833 10.936789 10.232024	1-O-(alpha-D-galactopyranosyl)-N-pamitoylphytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a palmitoyl (hexadecanoyl) group attached to the nitrogen. It has a role as an epitope. It derives from an alpha-D-galactose.
138911130	-3.8565648 8.79856 2.2571285 -3.0664353 0.8717178 -25.314087 -3.6985495 3.115137 11.054697 3.8056233 7.1621127 -13.947815 -9.0428295 18.825285 11.877599 -2.7102497 10.156034 -7.4435253 -32.10755 14.203997 -8.904473 -18.459503 -8.532199 -10.0282345 -5.6682487 1.3613589 0.3831144 11.714531 -1.4920529 -6.309571 0.6267694 -1.556132 7.7797017 9.951484 15.433521 3.895965 -4.2296143 10.104886 3.6300678 -2.029271 -10.5498495 3.1545897 -3.7783597 -6.5815663 1.836826 -0.15743028 7.6087656 1.7178789 1.7484726 24.369532 11.221814 -2.5826364 10.074742 5.4767923 10.22011 2.72314 -10.294117 2.4127722 -5.989023 -2.6096635 -0.41243753 -8.802802 -2.4334579 3.8350997 -4.971207 -1.3071505 4.3551826 6.487768 -3.6211998 -1.6892413 4.8685665 1.5476255 -7.063621 4.46339 -2.6461353 -10.785976 -19.472809 20.917154 7.681463 9.026736 -4.550637 -11.471422 -3.971203 1.3637038 5.440339 -1.6833963 6.864548 0.59785056 15.59162 -7.9469194 -1.8927556 -8.093569 -1.768372 0.20806551 1.4070661 -3.8792374 8.722582 3.049884 -5.4805894 -1.3799242 7.244896 -8.974716 -18.754694 -2.324206 13.61792 5.1138268 0.05520612 -1.587107 4.862216 0.4316896 -10.521945 4.647785 2.2126963 -2.5014083 20.393549 -12.334133 -3.6090417 0.6679475 12.285212 14.875494 13.687264 2.987749 -16.152885 -6.3552494 12.567163 -22.079025 16.450434 11.960062 -15.903248 7.5243106 2.071193 4.278227 -16.730556 12.098744 29.035326 11.188025 3.4048667 -8.400883 15.471169 19.183365 -10.655267 -2.390899 0.7523248 9.311636 28.906794 -11.722231 -7.986887 13.289831 -15.701506 2.0726 17.371109 -0.07541594 -22.459335 4.8828163 -5.6280317 8.584136 21.243883 9.01849 14.431728 -11.524223 -16.294209 1.6991884 -7.773176 -4.3124123 16.011644 -5.331759 34.16316 9.586772 -9.236721 -4.5053387 6.3956428 11.256931 13.677774 -6.408553 -1.1602225 0.5338221 14.160654 9.537474 -5.1493917 3.190406 -5.2917824 -0.8484845 -18.047888 -4.283386 3.8464398 -6.054398 -2.4395528 -2.9004579 1.8404305 0.05864209 10.8373165 3.4922123 2.2450976 7.753101 -7.912394 5.4414005 5.280872 -1.7934139 -1.6398579 -1.3736145 2.6253967 -9.901752 6.7063336 13.59395 3.1279738 -1.6237146 -4.386029 -1.97266 4.2127748 8.782804 -1.1421598 4.604654 -6.7939944 -3.5239487 0.16102542 7.1207614 -2.480371 5.4975257 2.4647834 -9.9115715 -0.9716578 -10.588347 -5.452368 5.266556 -8.5261135 -10.108597 1.4131058 -1.9918242 7.290235 -3.564229 4.3432484 11.177145 6.489657 0.014144555 -7.456488 -1.248687 6.9713697 0.5614208 -10.589537 -7.437297 -2.1126235 -9.323329 -6.7493796 -1.0621483 10.2383995 0.2518294 5.085687 -5.7816615 -4.3185205 0.20827033 3.4711862 8.67799 -1.9127225 5.1065173 2.0042095 6.148692 2.9302862 -18.64996 -3.5668533 -4.3382583 -6.2010584 -10.989601 -2.1467206 5.196801 -6.8302984 -3.6591153 5.332575 3.949692 7.9099646 4.222515 6.074304 -1.6381217 0.04774809 12.9918 22.798403 11.533343 4.964881 -0.69369346 8.029965 3.2031116 -7.6616797 -10.543314 -4.1189995 6.1156435 14.061055 -13.25232 -1.8221304 -3.6545315 17.850565 6.148121 3.343945 -2.898722 21.034761 -2.9832752 7.107861 -15.50652 1.5574923 -5.307071 9.32937 6.8384666	Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. The major species at pH 7.3. It is a conjugate base of a quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside.
53477654	4.3097825 6.2120943 0.033196524 -2.0618875 -2.451487 -3.6421163 -0.9020468 3.4195163 -0.09519605 3.72095 4.9368258 -1.9029624 1.0807532 2.837111 0.32830322 -3.8405583 0.6904609 1.1666083 -4.279367 3.091617 -3.4423623 -3.561031 -3.558382 -2.9653387 -4.6719947 1.0724188 -0.28711343 3.0718565 -2.0744033 -3.4935865 -2.067718 -0.55817676 1.1075938 3.9481215 5.591203 1.9974855 0.6607526 2.7844243 -0.495304 0.2470091 -2.65546 0.83634424 0.6178059 -2.4769368 -2.332789 1.8804854 3.6982875 -2.210436 -2.147111 -2.25095 6.1710415 -2.7293465 3.6538372 3.218757 3.3678665 -0.5628653 -0.30856633 -2.8532197 -3.6465523 -1.5118142 1.3914618 -1.4503127 -0.4280058 3.5040016 -0.9031762 1.3473412 0.93019754 0.38802648 1.7966845 -2.058976 0.8930658 4.140724 -5.4683013 -2.5412755 -1.9005512 -1.7775891 -6.2926326 2.4057646 2.9291613 1.8545955 -0.2979322 -4.214541 -0.10010548 -0.020893984 -0.4996171 0.1757121 2.504207 2.5854592 3.9398992 -1.3546305 -2.624462 -0.04795012 0.5953649 0.10817477 -3.9493217 2.7914941 4.7000027 -1.3304311 1.3341668 -0.42952487 4.3638225 -3.393795 -3.513602 -1.9688715 -1.4342058 -1.128177 0.06760913 -3.6689649 1.5771956 3.9372861 -2.8262455 -0.94156176 -3.2924323 -1.9047633 4.1590004 0.46797606 0.0056147836 -2.2296598 1.8126879 2.4818444 5.3580446 -2.3713934 -5.508235 -0.3270417 3.2582383 -7.0509105 7.229493 3.7488132 0.7857202 3.9102798 2.7536857 -1.1875178 -5.664976 2.1548042 6.063393 1.2477181 4.902632 -0.7367128 5.542628 3.1922069 -0.5995547 0.33841193 -1.3974457 2.9955788 6.027557 -5.1234174 -0.6091972 6.9947553 -2.9636009 1.8025527 2.2654328 0.48221678 -6.7006316 -2.2825267 0.53352535 -0.3066016 4.2154126 4.0357566 2.9969962 -3.819549 -3.1158986 2.2236536 -4.551694 -1.1522784 1.2782583 -4.615147 6.0692496 2.9624693 -3.797089 1.1708434 1.5711634 2.3964102 2.9316268 -1.0784591 0.035837278 -2.3696618 4.254414 2.5338445 3.6468754 0.58167464 0.6092666 0.7674055 -3.7056053 -2.7410963 0.2591268 -2.2573216 -1.6065923 1.3525006 0.32719055 -0.37930447 4.831214 5.3809466 1.4446628 -0.19265231 -3.0402699 -0.31201112 3.2606394 -1.4394833 -2.2789464 -0.31965667 -2.5781708 -2.9623704 3.2848334 5.1891346 1.0145429 1.6570363 0.59704506 -1.0491924 3.1004856 3.8775673 -0.48344785 1.8990699 1.524908 0.3769866 2.3011088 -0.009136006 -0.03566406 1.2520406 3.6702385 1.5419672 0.6677654 -3.753651 -2.3704815 1.3618449 -5.1176276 -3.512911 1.956305 -2.47231 -0.9226803 -2.255762 0.7083278 4.8293715 0.97836375 -1.8246748 1.24859 -0.57417125 2.4291186 -1.942308 -0.0576407 -1.1965512 2.8552444 -2.657329 -2.2412438 -2.334516 2.1213484 -0.8587942 1.2229991 2.5522985 -0.013670556 -0.10892404 2.4477475 1.7587384 1.0349573 -0.20141105 0.43768314 1.4560003 2.3465953 -4.593059 -0.1743441 -3.4413574 0.3087828 -1.6788752 -0.93735605 -0.53368354 -0.49463648 -0.58489835 -0.24893552 0.16839641 1.8779452 -0.03274463 -1.2459869 2.9751616 5.3240623 0.94141924 4.6042056 0.5459604 2.613568 -2.3992286 -0.884078 -0.15687034 -0.2286762 -3.093921 -4.565882 -0.039951175 2.1976943 -3.1604881 0.7214359 -0.6859157 1.4882339 0.17776625 4.451099 0.08953973 3.0530133 -1.5733038 2.323669 -3.190641 -1.7939084 2.9225447 2.80554 2.1233473	(R,Z)- 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-) is the organophosphate oxoanion that is the 2R,5Z isomer of 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-); protonated to pH 7.3. It is a 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-) and an organophosphate oxoanion. It is a conjugate base of a 2-[(2R,5Z)-2-carboxy-4-methylthiazol-5(2H)-ylidene]ethyl phosphate.
23669636	-0.31073934 2.2398763 0.83765346 -2.8001966 -1.2494909 -5.9039164 -3.7483492 0.52223533 -2.4683723 2.2899864 8.350641 -4.894678 2.6487231 4.9934688 3.7425117 -1.4953275 2.0247705 0.6618539 -6.799814 4.2526 -2.6570523 -3.1324728 0.65121156 -5.1150856 -1.4886738 -0.09223074 1.5570514 7.135689 -1.8705015 -2.7541993 -0.39077836 -2.353893 1.9809253 2.7982156 2.8731391 2.6293705 1.7065076 1.7505989 1.1514922 1.1932281 -1.0673208 0.8248166 -0.30754906 -3.4945903 1.4588215 -1.0683293 3.9224477 -3.122815 -0.26540607 1.4086407 5.471871 -0.2745195 1.1001207 2.4652367 -0.24801391 0.79491425 -2.9431572 -0.95831287 -1.3758714 -0.7758145 -1.1457175 -0.084891595 -1.8380051 1.6903099 -0.14792195 -0.32371518 0.9353818 0.1511412 1.1977142 -0.7479061 2.858095 0.20365758 -2.6931157 0.16235615 -2.9779687 -2.5946417 -5.7885275 5.0801425 4.2353745 4.70727 -0.072636425 -3.6199565 -1.2086141 0.04275521 0.5511375 -1.5835422 -3.9329891 -1.3166128 4.649575 -1.0936501 -0.96562994 -2.854392 0.88977516 0.7890433 0.5187363 0.7274578 1.9411255 -0.76717025 -3.4460776 -0.1462495 1.6144232 -4.097173 -3.5722497 -1.7497747 0.2291357 1.6237816 -0.3636502 -4.4247932 2.1874778 0.54597175 -2.0479777 -1.5140188 -3.581267 -2.1180127 4.5697374 -1.1977744 0.80918497 0.86181444 1.0461273 3.1484373 4.173863 -1.9253097 -0.91475785 -1.4832748 4.3390346 -5.5349956 3.6775782 3.8855839 -2.6441607 1.0414144 0.96843815 -0.5868902 -5.7045913 -0.09815614 4.077997 3.078138 -0.115727715 -3.3818579 3.41605 3.8967743 -1.1383089 0.37605786 -0.6333192 2.1283624 5.735315 -6.1569896 -1.908003 1.4464833 -1.3458107 0.47460896 2.9583023 -1.5386329 -7.217011 1.0709941 -0.39234522 1.6316975 2.2339447 -0.056763977 1.736417 -3.7740767 -3.400535 1.1458133 0.20558897 -1.9690434 5.6159616 -2.5526338 5.1446524 4.666388 -2.6281147 -1.3968743 0.59267056 2.7356372 2.3579438 0.19368564 1.4319763 -0.72520506 3.1524234 1.2018714 -2.0469868 0.035334397 3.807187 -1.5983393 -5.4378324 -1.8418779 1.208977 -1.8987374 -5.0580044 1.3766559 -0.68675005 1.0530808 3.397583 0.9723683 1.8045157 0.08394307 -2.7240095 1.6284319 4.829705 -1.8336691 0.77966136 -0.46223855 0.54349744 -2.7400525 2.1529849 2.8292043 -0.5999175 -1.1377844 0.42170137 -1.3927176 4.0521655 1.2026782 -2.1210418 3.2180088 1.527232 -1.1689324 3.8992624 -0.72121894 -1.3435742 0.35622528 0.38878262 -0.8963183 2.7234168 -2.4105408 -5.055567 0.8144093 -4.02964 -0.08865427 3.0637705 -0.42632493 0.043786675 -1.5582787 2.1123807 6.1204667 0.05710295 -1.6185478 -1.520017 -1.2582504 -1.362279 -1.0355115 -1.5987662 -1.6249824 0.7696842 -2.3127885 -1.8355885 -1.007249 1.4797496 0.09226887 0.22103328 0.9739145 -2.2162223 1.6818811 0.95031023 3.8649237 1.6438752 0.80557734 -2.152544 -1.0729845 1.9668709 -3.1280046 0.5771445 -3.3616822 0.21210071 -3.7623603 -2.984736 0.8852741 -3.8702102 1.2363187 0.6000842 0.9305419 1.2929132 1.4051248 1.0928199 -2.1014085 2.133902 6.136996 3.2262506 -0.6765021 3.570475 3.6589575 1.0023108 -0.385026 -5.6647253 -1.8109396 -4.073022 2.8475816 3.375089 -1.6469406 3.045664 -0.65616447 2.659506 1.4627864 2.244383 1.222128 3.302925 -1.6274288 0.79327244 -2.3985713 -0.11190838 -0.42630774 3.3691864 2.9685163	Sodium ferulate is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ferulic acid by a sodium ion. It has a role as a plant metabolite, an antioxidant, a MALDI matrix material, an anti-inflammatory agent, an apoptosis inhibitor and a cardioprotective agent. It contains a ferulate.
11451	-2.1539106 1.5416992 -1.465512 -1.0033672 1.5035198 -6.52225 -2.8735878 1.4836229 -1.6993539 1.5031387 3.9295988 -3.834547 -0.51103544 3.7039387 4.075549 -1.6318438 0.3220552 -0.0915126 -5.9404025 2.7137597 -3.8454862 -2.1118686 0.8065133 -3.0650854 1.2028567 -1.0899922 -0.5436627 2.5827932 -3.0684345 -1.4673539 -2.1357486 -0.47227916 0.716055 3.2316577 -0.94834894 3.0272415 0.30900964 1.9271293 -0.24836445 -1.167532 -1.4591426 0.5830413 2.0217867 -0.42355016 -2.173218 -0.68869257 4.7723002 -2.0885382 -1.131626 4.470373 2.601043 1.9235696 2.5180995 1.9363779 -1.867973 2.33111 -4.272294 -0.704752 -2.4820065 -1.0536973 0.44493306 -0.31086332 0.036333956 -0.35349733 -2.449085 0.51142335 0.23304282 0.5092012 -0.7257879 2.0937452 2.2395885 0.11873588 0.21675514 0.69667876 -1.5752848 -2.6462367 -3.4948423 4.8205376 4.549725 4.4041805 2.5013812 -2.429214 -0.2884456 0.7865148 -0.8430358 -1.0450941 -1.0857053 -0.19805723 4.1996245 -0.6786794 0.10356911 -3.941015 -2.0047498 1.0178359 0.7603485 0.85394204 2.543199 -1.0916824 -3.9098816 1.18501 -3.104887 -1.3228462 -4.4584746 -0.020432666 2.530976 0.33946562 -1.7267498 -2.343279 1.7072366 0.051580716 -5.2795496 -1.4856926 -0.089364976 -2.1473842 2.8904562 -1.3187501 2.3374634 0.827343 -0.84950286 5.3320303 1.8996587 -0.17978923 -3.402662 -3.5815895 4.5650077 -1.8075397 2.791931 1.462874 -0.23250979 1.0339136 1.9919536 -0.47382435 -2.5667772 0.7694276 3.0111916 1.5706095 1.0182523 -3.4446435 1.15517 2.398106 -2.5341017 -0.53243357 -0.08323134 0.8503444 6.8760443 -2.0336883 -2.3775942 1.335243 -2.3415692 0.19196251 5.8937902 -4.255692 -3.4392376 -0.28461236 -1.454893 1.0009764 2.3809636 -0.94565684 0.36948323 -2.6691332 0.0005837977 -0.54928094 -2.9703023 0.71501124 2.7891698 -1.440049 5.4832315 0.9334506 -2.1917415 -2.9941883 1.6067157 0.24345288 3.9157047 -0.7752385 1.3068154 -0.2864591 3.8507164 1.7325237 -2.698648 0.5955806 2.4281583 2.0586867 -3.7222533 -0.33835956 2.132509 1.2579468 -2.4740322 1.4139459 -0.30131495 0.6392815 4.1596985 0.69713074 1.494158 0.5579934 -2.9536378 -1.8688539 3.3967957 -0.21374607 -1.277933 -1.5068972 -0.21739495 -6.9837384 2.9245942 2.6023257 0.5586754 1.0694352 -0.17957437 -0.535515 3.370553 3.4374576 -1.5188543 3.671655 -0.32434496 1.1656871 2.7983844 0.5337513 -0.6180648 0.40571856 -1.7107685 -2.4548433 -0.65913147 -4.0152173 -3.8552053 -0.5429289 -2.2735605 -1.7435325 2.891739 0.44321445 1.5092638 -1.1101782 1.2062298 6.001534 1.1851068 -0.0093592405 -1.6173937 0.20816933 -0.49445987 0.81135094 -1.035717 -1.495601 0.026210263 -2.0926116 -1.8533794 0.7000718 -1.2295496 -0.954561 3.1406648 -1.8865207 -2.223387 0.5678642 0.09796211 4.285117 1.7783843 0.19351344 -3.2575464 -0.704598 1.3996062 -1.950986 -0.07115765 -2.5965126 0.21522821 -2.2200506 -1.2826312 2.5260866 -3.3020356 -2.2040055 -0.38789332 1.6149762 -0.25271648 3.5381243 1.2226126 -1.5845793 -0.0364066 6.043491 5.7692895 -1.7179497 1.6233922 1.5612942 1.9382279 -1.3895197 -4.3130684 -3.6269011 -1.9154176 4.429153 4.8026195 -3.3349452 3.8613765 -0.78723484 4.6058283 0.7007832 2.9748077 -1.2700998 4.0345855 -1.3700969 0.08988193 -2.1086662 0.7402659 -0.44304836 2.6868122 1.7300886	3-hydroxybenzenesulfonic acid is an arenesulfonic acid that is phenol substituted by a sulfo group at C-3. It has a role as a metabolite. It derives from a phenol.
46878589	0.05478831 7.05698 -7.467451 -20.06645 -9.875472 -8.790965 -10.379963 11.471086 -8.838019 14.604244 16.00335 -16.503012 12.848624 12.9747925 8.911235 -18.337637 8.229815 3.262516 -28.637703 -8.322436 -3.7863958 -11.284625 -7.2601657 -22.383993 -7.422444 -2.6294947 4.8580704 35.437443 -14.281798 -15.564637 -5.6650333 -1.7161418 4.0201287 8.088716 18.349012 13.72204 -2.8361464 11.083219 -0.6909983 0.37953472 11.509666 -8.473308 1.9849844 -16.093021 -18.561981 3.7904637 4.8336945 0.7417976 -3.8490393 12.3639555 17.632933 -5.440266 17.521477 21.170006 6.6463633 -5.401339 -8.240532 -9.609006 -3.5775046 -11.707658 7.2226353 -12.569856 -1.7915002 20.573507 -10.3919525 9.616693 5.867893 -2.6665137 12.980424 2.5052118 10.649427 7.1049623 -21.153824 2.726186 -8.937992 -1.5507793 -16.500645 13.009385 15.2126045 1.8752415 -11.05565 -1.8431385 -3.3940334 11.352125 2.4709766 -0.60982394 2.3900197 -5.4019465 20.44357 -7.3841143 -3.3192651 4.5162168 15.445418 2.289365 -0.8104217 2.2686105 12.624577 0.06978103 2.3107772 1.2716513 0.9106754 -3.7398026 -19.1285 -8.943698 -5.623115 9.190709 -1.8707728 -6.8083653 10.850279 9.137644 -11.918902 2.693806 -23.829248 -5.5281925 -2.609088 -7.086323 -5.712167 6.498845 11.430415 29.296513 21.097704 2.267209 10.247738 4.29261 8.2578 -32.5769 21.041197 18.245893 -2.6422956 16.225054 18.289307 -8.03116 -20.381027 9.948844 20.79245 -2.2933154 -0.26473132 3.2263467 35.055923 20.32064 -18.180534 0.46185958 -5.3203545 14.747545 18.14044 -44.862576 -8.49389 7.251653 -27.206976 3.1754656 -3.5698326 -6.617756 -35.933773 13.220524 6.853473 -4.946415 12.9967 21.705729 27.811386 -15.395739 -26.084282 9.502145 -7.9882755 -17.160162 9.672849 -4.294602 8.2240505 21.659454 -14.636764 3.3209364 7.750803 18.439457 0.09652825 6.316711 -10.482307 -8.520144 26.514362 18.328629 -14.81403 -12.708134 5.6928806 3.0088556 -17.770754 -3.1330585 17.093754 6.7919273 -14.889973 8.348078 1.7315145 7.037081 4.6513844 27.348167 7.8518195 -8.452886 -2.1603506 -1.1830893 15.733966 1.2221591 4.785979 8.257657 -3.8742707 -7.8083396 11.836965 13.664248 -1.7105302 -3.4709744 5.2001896 -10.488175 10.436753 2.9437034 -12.805275 13.20478 2.421096 -15.061421 11.224876 -5.682949 3.7429023 -0.4680217 14.708291 -5.391731 -1.1297978 11.890307 -17.236902 7.959233 -30.982786 9.774392 -1.2701344 3.249476 0.33791873 3.0046716 4.9407854 11.734161 -5.6695023 -14.395426 7.7460093 1.6099792 8.164603 -10.091832 -6.791183 -15.659815 -4.4991975 0.71062005 -4.099532 -7.9439173 -5.2849503 4.6543493 5.1954513 -2.3959372 -10.723739 15.705885 8.201596 2.1851897 4.9284186 1.9745739 0.41676825 -6.574809 14.388719 -14.219077 -4.948182 -10.277755 -2.1492364 -23.626823 -11.95823 3.886172 -0.3818677 12.702229 8.661843 8.030348 8.318204 -1.8523068 -8.385697 -6.926333 9.468016 15.771751 7.921074 11.835353 2.846502 5.7146254 11.11735 -5.285862 -27.974478 12.633814 -16.777872 2.8095126 19.127142 -5.524223 -0.4544656 -3.5502474 26.0885 15.644572 18.41021 8.871405 16.316732 1.9431394 0.4460432 -16.411003 7.734757 9.210372 6.8191648 9.487643	S881 is anionic form of a sulfated menaquinone-type compound arising from deprotonation of the sulfate OH; a metabolite from Mycobacterium tuberculosis lipid extracts.
338	-1.4074302 2.4680746 -1.3198037 -1.6155806 0.096956596 -4.008294 -2.3506794 1.9602593 -1.1087973 0.6893648 1.6484543 -2.3490767 0.3567279 2.3752167 2.3630729 -0.45747906 1.5542078 0.36680883 -4.2612205 2.5891497 -1.8340071 -1.9787061 0.4312105 -3.667137 1.0239096 -1.2244186 -0.16704272 2.4414566 -1.0956526 -2.3038952 -0.9141927 -1.0286983 1.5097073 1.9771073 0.11488517 2.8945124 1.5706345 1.2282144 0.15595096 0.84269375 -2.120786 1.877682 1.2342037 -2.0988111 -1.5664399 -0.5497071 3.0095062 -0.8341152 -0.87412447 2.403262 3.6067219 0.39509237 0.7859325 1.7728045 -1.1533451 -0.34034368 -2.2082603 -2.2520313 -1.564701 -0.22988987 -0.29184097 -0.94753104 -0.14337362 1.1048008 -1.5265942 1.3526442 -0.040119894 0.7336039 -1.0135776 1.9331079 1.0981523 1.3743016 -1.2956768 0.1442737 -1.2005877 -1.569191 -2.6480174 2.5347693 2.6530385 3.2698019 0.8354532 -2.1549332 0.47478533 0.3409109 -0.63246536 -1.4224185 -0.36647257 -0.92293876 3.0198536 -0.45241147 -0.3236762 -2.9410799 0.1577324 1.5292822 0.5287913 0.58829767 0.46701193 -0.7304029 -3.933643 -0.48653054 -0.81040776 -1.9158108 -2.9386919 -1.4356622 2.0601432 0.24799086 -0.86938983 -1.8165205 0.64520836 -0.5434751 -0.63328505 -1.9661473 -1.9082413 -0.9730501 2.6080692 -1.7846146 1.8451964 0.8519563 0.4747851 2.879017 0.60270226 -0.24245572 -2.6553388 -1.1083878 3.2635794 -2.1681263 2.0274534 2.4935696 -0.5285469 -0.003429491 2.1598907 1.0253234 -4.073921 0.6995714 3.149264 2.1893618 -1.3904967 -2.6724832 1.9326984 2.764596 -0.90805626 -0.41581923 -0.93882227 1.7102466 5.249608 -3.964645 -1.0227349 0.7142637 -2.4806843 1.220799 3.9506607 -2.7947328 -5.6269426 1.3386203 -0.33125567 0.6575098 2.7489452 -0.22798435 0.40145528 -3.519209 -1.350925 -0.6522567 -1.1313704 -0.72879577 2.3460155 -2.0063734 5.8620768 1.7787316 -2.2143826 -1.9664919 -0.0038226992 -0.45413223 3.4864392 -0.427126 1.593105 -0.95610654 2.8000672 0.9056261 -2.714059 0.09656313 3.8177478 -1.3814917 -3.9823117 -0.34160304 1.7604783 0.04019189 -3.4461133 0.82476 -0.94411767 0.5320829 3.1265535 -0.6419791 0.47114325 -0.8973323 -3.5420692 -0.72164285 2.398586 -0.2666949 -0.57679623 -0.8383792 -0.8451547 -3.894918 0.51452667 2.3963096 -0.5519976 -0.27203345 1.5526173 -1.3921295 3.3358498 2.057353 -0.5081361 3.1919937 0.23640798 0.055678323 3.2762916 -0.2034922 -2.3549302 0.5274483 1.0453753 -2.2156513 0.6678419 -2.0753307 -3.395968 -0.3052017 -3.970245 -0.017760508 1.8720474 0.51030064 0.09214392 -1.5609648 1.4180576 4.4704447 -0.007555781 -0.64665943 -1.3196434 0.033698767 -1.34815 0.013574993 -0.35284084 -1.0683274 -0.21799867 -1.7785699 -1.8940585 0.73685133 -0.077003956 -2.4837463 1.3551371 -0.029340103 -2.1264315 1.229071 1.8480848 2.7877097 0.8336446 -0.39842978 -1.8377975 -0.0703052 1.8243588 -2.9184382 0.83131325 -2.4176865 -0.91561973 -1.8626772 -2.824624 0.79868335 -3.0982325 -1.1635542 0.15036307 0.6588084 0.56901956 1.5786638 1.5418495 -0.28572452 1.0973142 4.985818 3.7758396 -1.6852698 1.2518275 2.0727358 -0.25593928 -0.5095408 -3.308213 -2.5681417 -1.2813039 2.289096 1.7712853 -1.9822783 2.20677 -0.50654167 2.0150259 0.042067915 1.8085839 -0.15069234 2.6294663 -1.011065 0.5223799 -2.335587 1.49673 -0.79224384 1.4976044 2.5338087	Salicylic acid is a monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves. It has a role as an antiinfective agent, an antifungal agent, a keratolytic drug, an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor, a plant metabolite, an algal metabolite and a plant hormone. It is a conjugate acid of a salicylate.
25171490	3.8329272 12.01558 4.959927 -15.8003 2.7249277 -28.877495 -4.1800203 10.918149 0.0048728585 9.611744 9.224699 -23.721554 -5.19544 4.2760158 2.3774967 -12.757168 -0.8692218 0.5080539 -38.375652 9.903588 -19.673502 -18.85519 -9.071087 -27.877306 -15.478365 11.037551 3.2162318 25.149757 -12.809588 -12.948499 3.9500048 -11.639849 -3.6292474 19.43044 27.786655 9.2474 -14.33353 31.561928 -5.68597 11.984156 -11.528929 -12.594336 -1.9656515 -2.6000192 -23.108973 -4.225153 -4.1472836 11.367629 -0.30627203 32.78013 18.974728 3.783411 17.964354 12.036127 18.722275 -10.812267 -1.1078241 5.500396 -3.008248 -8.450403 -1.302899 -28.794167 3.4925296 30.972849 2.5820312 3.490796 4.6708093 2.257844 6.937142 -8.548452 -2.0060594 0.9821962 -17.055285 13.513651 -4.963457 -6.3343396 -18.68315 24.415617 3.1439085 10.923536 -19.265224 -4.648777 -3.2931352 16.940916 8.323532 -5.882736 11.820724 7.1069813 32.701195 -12.834449 2.7478557 10.44396 5.8616114 -0.120288044 0.35425466 -2.9631648 11.182362 3.2105408 6.3614316 12.359002 13.504339 8.257487 -20.51264 -0.65307534 -8.046553 13.1775255 -0.42014575 1.9655453 4.778158 20.029814 -16.429947 12.417748 -10.640792 -4.1474047 13.235424 -7.662814 -4.515435 13.764285 18.923367 26.732885 28.711996 10.912083 -23.616743 -4.636649 10.742508 -41.915585 30.114527 24.730831 -6.6315928 13.983714 25.158674 -11.700836 -18.463879 23.317974 27.598206 -0.49907047 12.894775 2.8514726 34.914963 8.413885 -22.647211 2.3281171 0.02509144 9.687721 38.288273 -34.758144 -16.239395 30.647564 -24.038195 3.825786 11.637629 -0.2897945 -20.402475 10.23929 -7.4209623 9.183402 24.391888 27.518154 40.974854 -3.32894 -31.196205 5.8598228 -17.652782 -15.364795 14.358789 -0.41200528 36.237804 23.375748 -18.98472 9.886573 14.059994 29.665148 2.4021995 2.645237 -10.588553 -3.0243564 35.32601 23.782938 -28.206186 -30.845636 -4.0410337 8.199692 -16.64572 3.871848 16.133034 6.7800508 -2.67952 -2.2091627 14.480155 19.554096 10.507923 31.171917 -3.2833319 3.1011252 1.0856603 3.6648402 5.617963 12.818162 10.240102 6.7243986 -11.71585 -5.2130275 13.895398 22.027393 7.107099 -13.539728 1.2895031 1.761689 3.7306437 11.862138 -6.1259093 -8.047372 -0.61045957 -19.584644 -6.063144 6.705991 -12.923452 -3.9047194 18.202484 -11.33375 -10.859682 7.435016 -12.409132 16.163734 -37.372467 -5.001761 -18.854265 7.1130795 -6.12751 20.960232 2.9745197 9.010401 -7.061196 -7.460497 4.2019825 2.9003952 31.6717 0.08759026 -21.220543 -3.9460788 -7.625639 -3.552174 8.1849375 -6.5874133 12.829589 9.006818 5.257933 -13.65888 -12.380405 7.6394176 11.796444 2.3297992 -6.952416 7.2801046 4.6774774 1.2047133 7.890641 -23.842257 -15.801466 -0.7065137 -2.3019104 -14.490477 1.8296561 -8.435515 13.541844 -3.1503363 6.5140586 -5.62611 20.48336 -4.91344 -6.2155123 -12.13157 1.2656089 7.273466 18.227205 25.361778 -6.294267 -11.628027 19.638685 -5.6255574 -13.912964 -3.7676086 -5.9701214 1.6810055 26.947765 -1.5887969 -2.0074337 -6.2402916 22.437313 12.95074 22.516985 1.4040332 27.022959 -5.7484665 5.639074 -29.152023 6.843262 -4.1829886 14.359908 13.3322315	2-O-palmitoyl-2'-O-sulfo-3-O-[(2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoyl]-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
71464585	0.7860492 12.299975 -0.4559506 1.6965538 2.357905 -23.18752 -2.6358202 0.36770302 10.801347 5.6273947 -2.1552792 -8.016338 -11.804554 6.2725124 2.2941446 -1.736431 5.7493415 -8.150695 -30.427038 13.643309 -6.2812757 -16.455004 -12.25027 -5.093926 -11.422369 6.0621247 -0.31160933 7.3863196 1.05617 -6.8478026 2.8024 -0.97367764 4.277657 12.787935 21.621675 -3.9548066 -9.52602 11.460276 1.2598149 0.20419961 -14.96108 5.9074736 -1.6180067 1.8580296 -6.414745 -1.0185692 -3.63066 7.275226 -2.9992838 22.532413 6.872353 -4.9317293 9.607144 0.87750745 15.621227 1.207183 -4.5750046 8.68423 -6.6870365 -4.874891 3.450363 -7.622245 2.1340613 9.845395 -8.711485 0.2267411 4.9417667 7.8904057 -3.136507 -5.4911084 1.8189592 8.142617 -14.062157 3.4689946 0.48901165 -7.3318105 -17.810743 14.564758 1.1940316 7.0873203 -12.4745455 -9.095356 -6.401364 6.874777 6.102111 -4.2805395 9.024967 2.6634376 11.350113 -5.4977336 -2.2561593 -1.2337124 -4.0071087 4.5557737 -4.568457 -5.513803 8.5417 -0.16046193 0.94073033 -3.6780925 13.74808 -0.9926806 -14.751165 0.68401206 12.792512 2.4479008 2.1717012 -0.4320939 0.30446503 5.587659 -7.3999414 6.2755322 3.3471296 -0.4884359 20.31425 -11.797988 -0.9033782 5.589816 12.257722 9.2609 9.078015 1.2375562 -17.048897 -2.6287537 5.003329 -21.913467 21.116837 8.888357 -14.166107 8.01574 4.3722153 2.4214842 -11.862493 19.099848 26.394226 4.0732665 6.536281 -2.2966638 14.249294 14.190577 -5.6216164 -1.3899013 3.2871585 3.4227126 24.132006 -5.2621536 -11.071364 21.943958 -15.596287 3.7650342 12.547302 6.2619753 -7.0748777 2.1350298 -2.509405 9.541887 24.0951 11.145709 18.919756 -6.1560497 -20.13503 -0.9544352 -10.174367 0.11319663 5.2761207 -5.3540354 33.612392 9.056502 -10.86969 -2.8855596 7.756647 11.096544 10.070292 -3.735865 -0.84471786 1.3256491 12.162872 12.23607 -3.4244032 -3.314992 -12.778539 2.3000898 -11.31198 -4.136572 4.272929 -3.104607 5.470157 -12.749958 6.343544 -1.5496088 8.265333 6.673362 2.7319384 6.769199 -1.8980404 9.727296 1.0132987 1.9434128 2.6596878 2.2656486 -1.110662 -5.123806 6.769677 13.058613 8.1872015 -0.80317396 -2.7506175 2.0319784 -0.07891303 9.965532 2.6166015 -1.3073645 -8.597437 -4.028586 -4.7845793 11.262479 -0.6049803 -0.41057658 4.335845 -6.261099 -1.8634951 -5.428376 0.3456485 11.640025 -7.2886615 -12.992618 -14.695965 -2.3785527 3.6191432 5.9448156 0.5234024 3.9900243 2.6311781 3.7131433 -2.6132047 5.8230586 16.16349 -0.984537 -11.281926 -6.4989195 -4.2749343 -2.8928876 -1.1834862 1.3626832 6.9441543 -0.45747966 0.9752654 -7.633884 -0.9399618 -3.5217128 3.9886725 2.2403693 -8.124365 9.2562475 8.112838 13.208245 -0.2588483 -20.940216 -3.8179004 4.269525 -8.163234 -5.4429445 1.4180955 -3.3786583 5.6300793 -5.72137 9.314195 8.063881 9.854035 0.1053461 -1.5707614 2.156653 2.0243623 -1.6807171 16.347586 13.064577 -0.6636342 -9.875055 6.6814795 6.9496503 3.7481923 -9.403224 3.391604 -0.7002816 9.109493 -12.595625 -5.7199836 -4.0196095 9.980647 1.3277065 4.981876 -10.318388 19.308552 -0.9263522 5.0946174 -17.569178 -0.11924414 -4.089187 5.672952 5.004308	6''-O-carbamoylkanamycin A is a carbamoylkanamycin that is kanamycin A bearing a single carbamoyl substituent located at position 6'' (on the 3-aminoglucose ring). It derives from a kanamycin A. It is a conjugate base of a 6''-O-carbamoylkanamycin A(4+).
86289185	5.701681 7.749964 3.0525756 -10.596772 0.19412333 -6.895591 -6.7344623 6.1019692 -12.819246 8.841068 14.370569 -11.122615 5.0297856 -2.4672775 -0.7988614 -6.6243887 1.9335499 10.399054 -14.495043 -0.12078341 -4.7363386 -3.1799214 0.83115375 -18.705824 -5.3433304 11.939679 2.0659108 15.770459 -8.46589 -8.3405285 0.23430938 -9.288438 -3.3359327 7.5481644 15.833003 10.3294115 -4.788065 19.742472 -2.4410918 11.61017 0.10944046 -17.090044 -1.7291516 -2.2521214 -14.493008 2.7650316 -2.8549914 3.6375487 -3.4054332 7.638223 12.674284 7.969752 11.4100065 10.0665655 5.664646 -11.497672 0.23958266 -1.2626836 1.519376 -5.4830656 -1.0967779 -16.348717 -1.4400039 19.700516 8.993507 1.2181654 0.017428366 -1.8040426 6.77358 -11.133339 3.4117072 -4.5916567 -6.3850284 5.99237 -3.0869746 3.474772 -1.9137442 10.931961 4.370676 2.3091478 -8.712421 -1.2558601 2.9340038 14.310887 3.2656155 -0.42210206 0.9816576 2.5091677 16.852207 -11.802566 3.962378 9.407253 11.766358 -4.1979914 -1.7272333 -2.497871 0.27245548 0.5033515 6.2709365 10.488946 7.8538156 5.2068577 -8.194522 -1.2124143 -14.833352 10.027801 1.8247437 1.8992268 8.139959 13.142836 -7.422502 7.593051 -15.564442 -5.2023854 0.11968032 1.1384734 -6.821067 8.526866 10.662658 15.4826765 22.059137 3.297382 -2.331889 0.15925202 10.243394 -27.163937 11.668135 19.065613 -2.47784 13.204562 17.67296 -14.012756 -5.7552404 4.400654 11.139756 -5.9195633 7.935229 1.982796 19.403908 2.0005598 -8.128259 1.6831212 3.391717 7.7662125 15.395149 -24.090551 -7.411021 16.997702 -12.545987 -0.02640687 1.6067914 -1.8602514 -12.939319 3.5404918 -7.058457 4.7424507 4.2521725 14.796593 22.744923 -2.204194 -16.54678 7.258648 -5.491909 -10.389466 14.424817 2.0505147 4.407646 16.645939 -5.990449 11.289228 3.2860901 11.886571 -2.234638 3.8281963 -1.7052562 1.3135271 19.45543 5.15482 -15.760193 -15.114563 1.9578997 4.030245 -6.4231915 0.9439949 11.90801 5.519886 -5.1085124 -0.8342068 8.1899395 13.958382 3.2479234 19.299961 -2.8192325 -1.5995077 0.4709648 6.384636 5.129427 9.674606 9.736374 3.4338071 -6.844689 0.85609585 4.8179965 2.4411807 4.2981467 -12.039823 1.5763388 -3.6232338 2.1864462 -2.0772424 -7.941271 1.4775318 10.864011 -16.20401 4.161122 -5.8266826 -5.388879 -7.9822865 11.656161 -6.705035 -6.2003884 12.954679 -9.567745 6.4866366 -28.567343 6.1914196 -10.065374 -2.5177515 -9.904921 10.815742 3.4120991 2.6442132 -5.858587 -7.713307 2.850298 0.66187 18.035559 -2.377101 -9.168022 -2.9630785 -2.6838408 -4.569237 4.029189 -4.033095 2.201353 7.5144715 0.99490404 -1.148268 -6.8437247 17.129059 12.279174 -0.28714103 -2.3681104 3.732501 4.674553 -6.921804 13.019947 -8.996728 -13.548381 -9.239342 5.33691 -8.502162 -3.2967148 -6.993112 6.2685647 1.7141593 5.547997 -10.158256 13.5138235 -4.350601 -9.847083 -4.845019 1.8706968 5.008985 -2.8948889 19.65138 -3.4405942 -1.920411 12.182352 -8.625906 -10.567334 3.8666863 -6.537992 -1.9363642 12.849594 10.636433 3.0295556 -4.693337 10.384945 11.408697 11.17325 4.231065 7.9376454 -0.008032866 6.702702 -6.050622 7.782349 0.47506845 4.4982123 5.522412	(19Z,22Z,25Z,28Z)-tetratriacontatetraenoate is a polyunsaturated fatty acid anion that is the conjugate base of (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid.
72193747	4.93021 21.93745 3.2782435 -7.263951 6.659657 -27.096912 -2.0098226 16.295866 5.4871397 13.134957 13.806559 -16.055504 -2.222416 8.24902 5.471338 -8.622744 7.825368 -1.050853 -35.336803 15.990608 -20.957619 -19.725876 -19.24547 -18.251995 -16.775465 7.3269444 5.2836804 18.770023 -8.117799 -15.54332 -0.50776863 -0.8993824 3.687865 17.956902 19.67066 9.43704 3.5257485 20.955519 -0.122017264 5.1284423 -14.015986 1.8016013 -5.330795 -7.921296 -22.019983 0.13601479 6.8779087 1.4316901 -2.6735854 12.456445 20.85549 0.69974875 12.686033 12.252579 19.254303 -5.2334485 3.5058372 0.019920364 -7.9449434 -14.284652 5.093081 -14.805235 13.596233 18.460827 -6.097447 -0.8199679 7.0616183 1.7860711 5.823984 4.503446 1.6854744 9.607058 -22.205906 10.338587 -1.6564472 2.3466067 -18.758728 10.094986 6.0497913 7.7514396 -10.311059 -11.070702 -0.93684155 10.049956 3.1117537 -4.5862503 12.700275 8.196125 18.055035 -10.362673 -5.0179973 -1.319799 7.5351515 4.860241 -5.716347 -0.0071042776 14.064729 -3.5510762 5.29547 2.977452 11.231341 9.105201 -13.72046 -4.1658106 -1.4795864 -2.4275584 -0.49588174 1.1788058 7.0331683 23.101414 -18.719017 -4.5252366 -13.784275 -2.7091098 13.765663 -3.8104925 -2.6354923 3.6702302 13.2219515 14.9188175 17.631807 -0.21291338 -27.20457 -1.1605738 10.824167 -22.004625 30.179976 17.41326 -5.8039527 20.617441 14.9876585 1.1204807 -19.275015 20.042194 28.523748 -0.88990515 7.052782 0.9291289 31.43973 15.913151 -3.084454 -5.94713 4.4330835 18.61535 30.103338 -26.001446 -7.750685 27.350172 -25.130049 5.187389 17.149286 -0.34158403 -26.251955 5.0273824 -7.9412174 6.7636833 22.926622 23.051926 26.6685 -12.368299 -17.182035 1.3425709 -22.808699 -11.106527 8.968963 -12.380299 33.82689 12.349 -16.654633 -1.2466326 6.9242797 13.305032 13.741237 -6.443359 0.9399135 -6.197308 27.911125 11.465973 -4.415435 -6.868045 2.6477146 -4.0150323 -9.225229 -0.83199847 17.423075 3.1212687 -3.4320247 -3.9687624 4.3698587 0.2455425 18.010887 14.186399 3.462805 -5.4296694 -5.56329 8.50394 4.248438 -2.0880308 -1.9636357 -2.785429 -9.989593 -10.514894 13.1347685 17.530645 3.2412755 1.8805472 2.9564543 -3.4606566 13.138684 14.369058 5.701315 5.374192 0.50766027 2.2765226 2.010404 11.8181 -8.280516 7.5442157 14.978503 -2.4307606 -4.275985 -6.878428 -8.807044 10.472864 -20.14898 -10.068274 -7.1172814 4.557634 -0.07211196 -0.35103026 0.14617789 13.133398 -8.648017 -6.540342 0.05395069 1.9029684 19.972025 -3.4865022 -5.375992 -5.8790717 6.1753488 0.24498329 -1.6401296 -5.6202393 14.278134 -3.1789887 0.5576814 -9.543598 -5.4091496 -1.1292425 16.959164 8.76287 4.162552 2.0760047 -3.365396 7.6305895 7.0526395 -21.86252 -6.124034 -2.7859442 -2.7462206 -11.901499 -3.9333887 -3.0507672 6.713458 -3.1572218 9.732417 1.5118817 10.351658 -8.310712 -0.7453248 6.2823424 13.330659 -1.3149163 23.965218 7.8967905 -5.040089 -14.752393 -0.49318343 1.3315485 -0.4454358 -5.699798 -6.639764 0.37896198 14.194746 -10.601627 -0.13527179 -6.2658033 10.845725 -5.8619947 16.353247 -5.2477503 17.133055 -7.3967023 1.883627 -20.905582 -1.8310156 8.081933 9.080412 9.117241	(S)-3-hydroxyoctanedioyl-CoA is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxyoctanedioic acid. It is a conjugate acid of a (S)-3-hydroxyoctanedioyl-CoA(5-).
129626774	8.265362 13.556147 6.366363 -18.839277 7.682851 -13.125819 -6.662808 17.53878 -12.297587 9.030373 16.15349 -20.199104 4.0437646 -10.997638 -4.9602537 -12.683712 -3.677828 15.105037 -23.90887 -1.2298008 -16.33362 -10.622167 0.023253728 -34.126945 -7.6825852 20.136135 1.7085397 21.336435 -17.220285 -15.696052 1.7726473 -13.610175 -3.4022005 15.874686 17.416243 14.701173 -12.538362 38.537033 -5.663355 19.323841 -9.222055 -22.035185 -2.2144122 -9.007867 -27.501144 -1.2017316 -5.5842357 8.4333 -2.7416089 15.847765 21.420109 9.406447 15.305508 14.727989 14.800643 -20.220236 5.197069 -5.308468 -0.724635 -8.553871 -4.7681594 -27.40702 4.443614 31.827734 15.91143 1.7730232 -0.5287541 -5.0466523 11.48473 -3.1092217 -1.6784145 -3.3764405 -14.190611 17.02378 -6.0020022 1.1444646 -5.116139 14.508745 3.2076328 4.6759696 -18.321146 -7.06789 -0.7022468 16.262339 5.7086267 -0.369258 10.806022 11.060091 32.206367 -15.981828 6.521704 18.171658 14.800808 -1.6478268 0.22727422 -2.9706042 8.932806 -3.3424747 16.497738 19.920183 15.611115 14.371035 -12.89716 -1.3646847 -25.217196 11.866549 6.3191166 0.32943594 8.844326 27.330368 -13.499441 13.44494 -21.604536 -2.494909 5.7461095 0.2899422 -4.4340596 8.080682 15.243818 23.12333 31.066105 8.5262785 -21.606834 -2.5126383 11.000568 -39.34406 21.405153 28.241285 6.585408 19.61892 30.947546 -18.01864 -11.634283 14.323861 19.691332 -5.5815873 12.950181 8.910345 36.293995 0.40000364 -16.67463 2.0644205 -1.0107791 13.294378 30.474785 -40.053486 -11.612638 31.51908 -22.39453 5.016354 10.994595 1.681472 -16.89212 6.210798 -15.185885 10.580153 18.360552 29.926023 39.750122 -3.3984537 -27.953005 4.606027 -18.565868 -19.781994 21.470778 0.4333628 17.643755 24.87611 -16.909735 19.3765 13.243903 23.942959 -3.8133833 1.9831742 -7.304683 -4.1297374 37.78578 14.524238 -31.016296 -35.13698 4.3753924 4.0053086 -12.7499485 4.293487 18.729874 12.826717 -4.412385 2.8149817 13.40148 22.78746 6.592454 35.417194 -6.9965005 -1.0998393 -3.9606493 1.6264915 3.596064 18.526821 11.133822 3.9411523 -22.579317 -4.922095 10.426377 13.084715 4.5065203 -18.775913 2.8269928 2.7827778 0.41665584 5.979043 -12.576474 -4.4272766 13.586238 -23.816364 -0.46150768 -0.7858169 -19.9152 -3.7223754 25.860397 -7.214553 -9.323113 15.857146 -15.776201 12.8679695 -47.462807 4.79976 -12.82161 1.7795645 -17.280476 17.879826 0.120044015 7.237236 -17.065693 -15.1427145 2.8588824 3.2496097 32.51709 0.59690773 -10.840242 3.9655254 0.4234649 -6.6217084 9.727775 -8.532923 10.34972 7.165618 8.429861 -7.130665 -9.040111 19.230368 16.313166 -3.1169791 -2.258272 2.3275304 2.6618347 -6.2515664 15.438586 -21.710974 -17.04947 -12.050655 5.6287827 -15.944833 -0.44638133 -13.022702 18.527935 -2.415594 0.0852086 -15.9731045 20.316156 -10.306286 -14.124072 -8.547816 8.202462 5.104872 5.305618 29.269966 -12.027649 -16.422365 18.910044 -9.261841 -11.065028 -5.2295575 -10.397398 -7.2082047 23.84584 9.769715 6.12006 -4.7213635 16.158293 11.563604 24.906733 6.4932704 16.205679 -0.724707 11.895744 -20.342482 13.0589285 -0.150955 12.044031 15.925164	N-hexadecanoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-hexadecanoylphosphatidylethanolamine(1-) in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a hexadecanoate and a margarate. It is a conjugate base of a N-hexadecanoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine.
25113438	0.039207816 8.142272 -7.2369623 -4.7015824 2.5453134 -4.236857 -11.180499 5.3758717 -9.8116 9.230073 9.744169 -10.072116 2.9381073 9.615391 7.49778 -5.352974 3.8735747 0.04913883 -12.167983 3.833775 -6.648169 -4.9647245 -2.253017 -6.2720113 1.835952 1.1081841 -1.0957503 9.4996805 -3.2410128 -11.246058 -0.33989146 -3.48563 1.7106055 6.8430276 0.4144314 7.7865686 1.0980755 6.022382 1.1834774 0.019687667 -2.9116056 3.226049 2.164966 -6.495726 -1.831746 -3.7251828 9.604234 -5.957621 -3.4407747 7.791887 9.780051 -0.5512556 7.2170377 4.77074 0.6652727 -3.157479 -2.362326 -7.0897613 -6.4935284 -0.36177105 5.980816 -3.6975117 0.101998694 0.67004824 -0.3573652 3.360573 1.4961714 2.003456 -3.6479566 2.0193753 0.73994625 -0.276455 -6.9790344 2.5105214 -2.0893512 -1.1637082 -3.8579865 4.073816 8.676498 8.0069275 1.4392673 -4.3295145 0.10978255 4.706749 -1.1735041 -3.6511147 2.7872543 -3.1319501 10.904903 -2.2451198 -1.1309274 -3.4183252 0.26340884 0.8804296 2.917348 3.5135207 1.7284693 -1.128263 -6.66725 0.548393 -6.063255 -4.8099365 -7.8174005 -1.5522825 4.9970536 0.68352574 1.8363502 -6.7744637 0.68231 5.248209 -8.913753 -3.424037 -8.142388 -3.210462 7.082598 -2.6119988 6.4212847 3.58189 -0.59757197 9.036454 3.7454457 -4.180955 -3.446219 -1.4205701 11.093985 -7.867016 7.9738803 8.1532545 0.68029356 7.074154 10.795876 1.354999 -9.202056 3.16985 3.586778 2.3252103 -3.9452562 -4.25778 3.4405298 7.3612113 -4.1290436 -2.6837685 -0.39683554 3.0542603 8.861333 -7.8613377 -3.3356254 2.434456 -10.277675 2.0862541 8.790482 -8.471953 -14.096601 3.3941479 -2.810646 -4.068617 4.7106304 1.3895961 2.2276325 -7.6105475 -1.8222328 -1.7530187 -7.2042317 -4.49922 11.393403 -2.9029102 8.934789 6.8133163 -7.9391985 -4.756055 0.22654578 -0.40804827 6.551557 1.2756463 3.970212 -4.46598 7.25906 2.9853935 -8.671892 -1.8036492 9.915539 2.0285788 -6.0642886 -3.2129471 4.8397775 1.8288295 -11.204107 5.944247 -1.3185459 2.4072914 9.153596 -1.9563681 -2.4480555 -1.5374498 -6.1774735 -3.8149116 4.730475 1.7687908 2.1704662 -0.9247943 -0.8907484 -16.330383 -0.24061507 4.6077933 -0.43530303 3.2875533 2.3232 -3.3963318 8.682988 3.6379545 -5.7173667 13.674445 6.6052113 -0.6672864 6.7580934 2.0852628 -4.568669 4.703498 -0.96985537 -5.775056 3.619919 -11.251274 -10.562656 -3.6253264 -9.946412 3.2494051 9.887357 -5.1330523 3.9152985 -3.323969 1.0796025 10.958792 1.9270635 -7.8756423 -1.4614372 3.9080713 -1.00863 -0.5295913 3.7877157 -4.335501 0.046833474 -4.502851 -2.105116 0.8784746 -5.786073 -4.4021354 9.060156 -0.107753925 -5.8216424 4.568902 3.7105985 8.357488 7.510692 1.5315679 -5.2320395 -0.79433334 5.8779554 -0.7732419 -0.22353192 -10.261539 -0.21702757 -2.4569588 -9.410988 3.7361875 -7.882413 0.15143579 -1.2600756 0.88368094 2.1374717 6.5890255 0.87806404 -2.1803503 1.2897083 7.3176365 10.6856365 -9.766833 4.332077 9.456919 6.519784 0.8562797 -9.827669 -9.029051 -1.3543565 10.435232 8.021412 -2.207321 3.9871845 -0.15675168 4.3512583 -0.51125455 1.1101087 3.9849567 8.374645 -3.5560617 2.7663217 -5.6572585 5.040868 2.365069 -2.0066285 7.04061	Hoffman's violet is a hydrochloride obtained by combining Hoffman's violet free base with one molar equivalent of hydrogen chloride. A specific stain for animal chromosomes. It has a role as a fluorochrome and a histological dye.
75818	-0.9943808 2.8724277 -1.3455845 -1.5447637 0.20415075 -3.0614116 -3.5761945 0.72546214 -3.6608317 1.0977032 2.2052891 -2.8434906 0.23426199 1.8719608 0.8113006 -1.2237256 -0.552313 -0.33812267 -3.6952183 2.0737534 -2.5439975 -0.3626542 -0.14158362 -2.2779946 -0.10406126 -0.43557683 -1.18574 2.346291 -0.33562368 -2.7858925 -0.48932266 -0.9984427 0.38471675 0.80837137 0.6295769 1.6468089 0.75391513 0.41744897 -0.8201139 0.6109861 -1.7133068 1.1667237 1.1684308 -1.1579642 -2.3572953 -1.0492234 2.6484492 -1.1382935 -0.619279 0.83458275 3.1401303 0.45205408 0.18504104 0.03462034 -2.0990047 -0.6095667 -0.11715727 -2.214563 -2.177875 -0.5771383 -0.8884837 -0.5358249 1.3963974 2.3588238 -0.7119861 1.8436768 -0.56848794 0.49811834 -1.7552607 0.971721 -0.6516559 2.8737957 -2.0052595 -0.045100883 -0.9909292 -0.21131246 -1.0289208 2.642145 1.3251699 3.7980065 0.8392395 -0.6664441 0.7972886 0.79459983 -1.2609602 -1.625634 1.7105156 -1.6301656 3.4875982 -0.07328117 -1.0149796 -3.5519993 -0.7335811 1.131362 0.050341103 1.5473214 -0.98055744 0.42570478 -3.5791912 -0.051888764 -0.6543995 -0.8066908 -1.0424286 -1.2055391 1.3717878 -0.01802586 0.043487117 -1.4004713 0.044859193 -0.31002784 -0.56274265 -3.4329622 -3.0774314 -0.89213526 2.3508992 -1.7757995 2.5350647 1.0413308 -0.11753887 2.051113 -0.3617805 -0.37771082 -2.5588906 0.22872223 2.8678913 -2.7013843 1.4970536 2.7781522 0.79078865 -1.108263 3.4048023 0.09598445 -2.9229345 0.6779826 1.2360172 0.73536414 -2.4018896 -2.3752892 0.084980994 0.27512532 -1.1164789 0.11150783 0.04974484 1.255691 4.998063 -2.9365225 -0.33691782 0.6065883 -2.6189086 0.8199468 4.027702 -3.4457746 -5.2921114 1.5662462 -0.29791838 0.02296488 0.44958836 -0.12317842 0.016635302 -3.8217545 0.49807236 -0.69076836 -1.5178833 -1.5790036 1.2174582 -0.64357704 4.676773 1.3747644 -0.2748111 -1.8061118 -1.1854013 -0.61331224 2.3085184 0.37079972 1.5323353 -2.3749971 2.6021605 -0.30221355 -3.9388447 -1.9472604 3.6940408 0.023700222 -2.1208947 -0.69201636 2.3598077 1.3644675 -3.0899234 1.255981 -0.45650044 0.5197628 3.0307553 -0.55438924 -0.34106266 -2.4741876 -2.2097504 -1.0861508 1.7466061 0.7995282 -0.056408606 -0.26976973 0.14493605 -3.6882362 1.0999395 1.0149028 1.1208626 0.031309053 0.83772266 -1.1513093 2.692087 0.8440744 0.39387864 2.379893 -0.237753 1.38377 1.1876441 0.9095406 -1.5492258 1.9848933 0.027711809 -1.3781416 0.9525022 -3.329956 -2.0914152 -1.554559 -4.613537 0.8017421 1.8236428 -0.89151496 -0.8293393 -0.05484529 1.2318614 4.7167425 0.56117177 -1.0225167 -0.21291167 0.009743586 -1.1782012 -0.15620297 0.80693054 -0.96634984 -0.33099994 -1.234387 -0.5323046 0.37325317 -0.58006763 -1.1847955 0.21907833 -0.41436535 -2.3262796 1.2509575 0.7632806 3.05479 1.523624 -0.5567213 -1.631533 0.67418647 1.7471222 -1.703118 0.4523869 -1.4881915 -1.2369943 -0.50872636 -2.4862208 1.3947134 -1.217219 -0.5426693 -0.6013827 1.0053089 0.79237103 1.8399749 0.21512926 -1.3982524 0.25016606 2.6504204 4.4496784 -2.3552444 1.8559206 2.4149592 -0.15438202 -1.0059899 -3.3036308 -3.6899974 -2.561976 3.352179 2.0783854 -0.98585 1.9727671 0.2525447 1.7495089 -0.75249445 1.5407382 0.638103 2.4944746 -1.981929 0.2567174 -2.7379632 0.14045009 0.9722327 -0.3166142 1.554243	(1S)-1-phenylethanamine is the (S)-enantiomer of 1-phenylethanamine. It is a conjugate base of a (1S)-1-phenylethanaminium. It is an enantiomer of a (1R)-1-phenylethanamine.
135567473	4.5781446 12.182005 6.567824 -16.198475 6.61753 -17.975916 -6.2362323 12.0868225 -7.7373986 7.571795 12.225963 -20.811337 -2.2054965 -4.2597117 -2.2749298 -9.484095 -3.265844 7.168702 -29.556746 2.872048 -16.342505 -15.196848 -3.5295613 -30.931454 -9.181368 18.670208 2.4363525 18.245853 -12.32549 -15.164303 4.2666826 -11.675268 -1.5050925 16.35881 20.740444 13.103351 -13.874043 34.915222 -5.9077835 15.985936 -10.779357 -19.72904 -2.2670488 -4.06613 -21.594482 -1.2501785 -6.4041924 10.337338 -1.0250676 24.085182 17.851425 7.3597198 16.255142 11.321426 16.824324 -14.578475 4.331877 1.5393327 -0.07957615 -7.581025 -3.4562423 -27.425085 5.5027537 29.572247 11.993475 0.65525913 0.10257159 -2.9658394 4.2506 -5.982598 -1.3236611 -2.4717805 -13.141295 15.192781 -5.479352 -0.871973 -8.096694 16.529924 0.85392857 4.288371 -19.383026 -7.520719 0.31089622 16.125751 7.451132 -3.2100356 12.660167 8.759317 30.66608 -13.484001 5.306437 12.842313 10.871192 -1.9918798 2.9111266 -3.0554988 5.7132916 0.9501112 11.0713005 16.843775 15.8739805 11.34416 -15.481807 -2.0617902 -13.633948 11.829473 3.0492923 6.2597284 7.1732206 21.700253 -13.336279 13.541844 -15.511955 -4.502107 10.312162 -6.7943687 -6.117555 10.90374 17.715445 23.468262 28.26345 11.526516 -22.372622 -2.65056 10.484637 -38.363518 21.34699 26.219696 -1.9848868 15.990505 24.802187 -12.442408 -12.952369 16.606009 23.00765 -3.8193688 11.096673 4.8567376 34.75854 2.1267533 -18.751064 2.6365037 2.7932525 12.534993 33.241016 -35.067677 -13.702503 29.614826 -22.035793 4.557502 11.622639 1.6585073 -17.067858 8.826306 -12.482022 11.0717325 20.242071 26.683813 39.207928 -3.0777757 -27.99871 3.9185958 -16.69744 -16.939428 20.219828 3.154232 25.219011 21.235199 -13.25396 16.95457 12.354902 24.962845 -0.24693443 -1.3867664 -7.665632 -1.5160993 35.75422 18.069504 -29.92273 -32.59431 -2.5531254 4.473394 -14.728554 4.618767 17.120554 8.8452 -1.9134668 -2.243593 13.848323 19.796928 7.877016 29.059938 -6.6999645 0.9931252 -0.22906193 5.7427273 0.9736043 16.144564 12.417335 3.5160213 -14.069563 -2.3088944 9.915632 13.369756 6.4915257 -18.142227 -1.1574469 1.5159758 -1.2040148 4.5702887 -7.352801 -5.3264728 8.086041 -21.072876 -2.9065285 4.314589 -17.455048 -2.998313 20.17973 -11.522567 -8.614965 11.657197 -10.24878 13.422938 -40.435783 0.4305598 -15.309054 1.4160119 -13.3965 19.186495 -1.087199 4.740795 -11.573883 -9.27332 1.6812693 0.20799203 28.558908 2.3037882 -15.597067 0.81181276 -2.2331874 -8.20526 9.013246 -7.0112534 13.860337 9.001256 5.976326 -10.221804 -9.312518 15.766758 13.546206 -0.4991904 -3.5976136 8.456232 5.7612696 -3.9541955 12.608088 -22.388214 -18.178762 -7.1634526 1.7010431 -14.703845 -0.9419366 -10.695489 14.373521 -2.9194992 4.0540056 -12.231537 21.052927 -8.63612 -10.529986 -8.749158 1.5043288 4.14441 9.951134 29.65905 -10.220014 -12.830933 19.31948 -5.4631705 -9.606867 -4.5602026 -5.3667336 -4.2910852 25.72537 5.276406 0.39820552 -2.228526 19.283901 13.605135 19.827375 3.6331787 22.202099 -2.8457878 9.947471 -23.183815 9.45205 -1.9891961 12.764339 13.227107	1-O-(4-O-propyl-alpha-D-galactosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-propyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
44584408	2.7110386 5.79223 0.42951652 -2.9565566 -1.5713754 -2.954685 -6.6049037 0.16569784 -7.8712316 6.8515506 8.635115 -5.0032363 4.7094326 0.7091415 0.39085722 -4.4593587 4.707373 5.450282 -10.5544615 2.4250207 0.97677445 0.5321795 0.090981275 -7.8144126 -4.129513 4.641153 0.28997102 8.9166765 -4.817528 -7.1079426 -0.5112015 -4.2112427 -3.508764 5.18404 10.1621275 4.8559003 -1.3448172 9.098008 0.7973691 4.1680303 0.5605616 -7.207781 -0.94650173 -1.5085713 -8.397415 1.3500339 -0.33342174 1.4786448 -2.802767 2.4382787 7.1867537 4.7086883 5.8321176 6.515865 0.71770597 -4.1519957 -0.2049231 0.25741547 0.72386694 -4.265473 -0.58736694 -8.611585 -0.88334805 11.149016 3.0229251 0.6780646 1.9853964 -0.96182746 3.401683 -6.043924 4.3369403 -0.7146778 -3.4907498 1.2939507 -1.8830922 2.094027 -2.079242 6.1453056 3.7577226 3.1770086 -1.6725106 0.6202839 1.3870142 11.547497 0.66629714 -0.8535875 -0.943861 0.44285187 8.847076 -6.9014683 1.5027266 1.9146291 5.4155097 -2.155286 -1.8266201 -0.39617714 -0.5725704 -0.64144474 1.638089 4.519792 3.787084 1.5586019 -3.9791021 -0.040946186 -7.8218036 5.5686555 0.29342383 0.823106 2.051603 7.2979655 -3.8381565 1.5838333 -9.221183 -6.0606565 -1.0445734 3.146138 -5.777831 6.4762597 4.116338 7.4518065 10.752847 -0.8528249 2.1790304 0.34991527 7.6278048 -13.593339 8.184539 10.041056 -2.8003013 8.385113 7.8688354 -7.9461923 -2.9996212 1.073398 6.325944 -3.3966835 3.155338 0.8279567 9.678445 2.9261599 -2.5580957 0.6122061 4.5401363 3.230884 7.1130223 -11.193833 -5.4461164 8.517352 -6.482408 -0.6796454 -0.32523686 -3.5315142 -7.27601 2.2812252 -1.6882445 1.6260931 -0.64276016 8.432358 10.995342 -0.91979 -8.111345 4.511816 -1.2926455 -3.4238732 7.081063 0.25330594 2.7422209 8.528207 -2.0878136 4.1710944 -0.12991011 6.0087466 0.36043438 1.5414836 0.65019715 1.2011931 10.969406 1.4333442 -6.906591 -4.521183 0.39174002 2.326822 -3.0315814 -0.38995135 6.5601234 2.9944463 -4.888916 -0.52811414 3.7811387 5.9237003 4.0718927 8.664439 -0.632006 -1.601787 1.8161457 4.209607 4.9430723 4.5507483 6.6968412 1.1929162 -0.56623065 1.1388847 1.7997595 0.19949105 2.6535738 -4.835901 0.45637032 -4.453781 2.3813295 -2.7302933 -3.30277 4.113436 6.8813133 -7.792488 5.1848354 -1.9855244 -0.5234074 -4.705022 6.099443 -2.6265974 -2.6847825 7.2478375 -4.846774 3.1521075 -13.289333 4.3132424 -6.496734 -1.3418136 -4.3790445 4.802205 3.6596608 2.2407546 -1.5790999 -4.838209 1.9725932 1.5081067 8.838524 -1.647252 -7.361407 -4.6896734 -0.86620164 -2.3941848 1.7027338 -1.8371903 -0.94567704 2.3883538 0.24819204 -0.8358003 -4.3791046 8.676167 7.129605 1.2608787 -0.5903847 1.7541816 3.8841074 -4.429615 8.977794 -2.600764 -7.3575664 -6.3883047 4.0855255 -3.9075072 -3.950814 -4.6843376 2.303441 0.44671613 6.4557557 -3.677337 7.143682 -3.1567297 -4.4523005 -1.5985957 1.4070309 5.2788496 -0.15811479 9.504901 -1.4935906 3.3708637 5.390128 -4.940418 -6.4112926 3.1018126 -2.7429903 0.74247754 5.8605905 6.819481 0.7672471 -4.149507 5.870425 5.7445064 5.0825415 2.3847034 5.6780686 -1.0666778 4.064568 -2.526686 2.1457472 1.743164 2.511131 2.7584367	(9Z,12Z,15Z)-octadeca-9,12,15-trien-6-ynoic acid is a trienoic fatty acid, that is octadecanoic acid containing double bonds at positions 9, 12 and 15 and a triple bond at position 6. Isolated from Dicranum scoparium, it exhibits antibacterial activity and inhibitory activity against arachidonate 15-lipoxygenase. It has a role as a metabolite, an antibacterial agent and an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It is an acetylenic fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid.
25201168	1.8280042 4.1373773 1.6895838 -6.479658 -0.010350887 -5.7578473 -2.7537405 5.566366 -4.7019205 2.9794495 4.4218707 -9.165495 -0.018727973 -1.8048658 -2.3114128 -4.279294 -2.2839022 2.2874773 -7.934767 0.27801058 -7.0700755 -5.161082 -1.3258413 -11.402002 -2.0553367 7.2657166 1.6925393 6.5051045 -4.9152718 -6.9783134 -0.25966966 -5.726801 -0.8677058 6.3303156 5.810281 5.185939 -4.1761336 11.30312 -3.4167733 7.687421 -3.4685695 -7.3474565 -0.084788114 -1.8889278 -8.795576 1.0562347 -2.2315676 3.252665 -1.4359348 6.3257737 6.6253653 2.56321 5.135455 5.950783 4.6962476 -4.5817246 3.6249385 -1.060039 -0.41138452 -2.4652116 -1.1526875 -9.705686 2.558682 10.18345 3.9784398 0.43417647 0.8685773 -1.4159149 1.5564318 -1.4290324 0.9186877 0.5227696 -4.9140177 3.9389343 -3.6687784 0.27667087 -1.2270664 3.995638 0.8659394 1.1073887 -6.0985007 -3.6247494 0.49126935 5.142385 2.6354868 -2.4089963 3.5642264 4.2329683 9.263517 -3.1579094 1.30429 4.037113 3.4130712 -0.45571855 1.3412279 1.6943821 0.6862223 0.094741635 2.4574645 5.129474 4.849822 3.5023918 -5.069026 -2.8395295 -6.4221883 2.7939315 -0.54187334 2.5894465 2.1968963 7.048318 -4.2828465 2.7094338 -7.468634 -1.3037256 1.9755038 -1.6504027 -0.8852434 2.944369 5.474012 8.10296 9.39935 3.5494955 -6.969227 -0.5619109 1.5761117 -9.492548 5.9194355 9.797452 -0.3156924 3.814212 9.68261 -4.1999884 -4.1596446 3.344479 6.011124 -2.4922252 2.551988 1.8919092 13.322105 -1.6343203 -5.655092 0.50174874 0.56095326 5.6959114 9.35168 -12.391011 -3.1101806 7.5464654 -5.1647544 2.0985582 1.6602374 0.017160978 -7.9882545 2.4798722 -2.881369 2.1423101 6.0539036 8.314723 11.573843 -0.35334527 -9.054584 2.1472971 -4.237527 -7.018586 5.485504 -0.14427155 5.8324695 5.928938 -3.7198572 6.9021125 2.5623212 8.467084 -0.68916464 0.2204122 -2.61722 -0.5202443 11.593395 6.4760313 -9.19586 -12.599165 1.5317925 0.39274144 -5.3207016 2.822975 6.4570594 2.8874912 -1.8235499 1.1249653 5.259409 8.429573 3.0681577 11.084197 -2.979397 -1.148766 -1.0511998 2.0156665 1.1057009 5.999035 3.0225136 -0.13875449 -5.5792947 0.39149645 3.7400792 3.7779465 2.221197 -6.226709 0.14100392 0.75007594 1.0916549 1.3547823 -1.5435144 -1.1628417 3.359816 -6.0730505 0.5832416 -0.32097924 -6.8891363 -1.9819427 7.114135 -3.343791 -2.6331613 3.8704898 -3.7309825 4.575028 -15.041674 0.9782531 -3.753892 1.229631 -6.8430524 6.2315054 -0.18563977 1.4848977 -5.237339 -3.4496393 2.9161077 -1.1326536 9.291674 -0.04374689 -3.7913923 0.45914486 -0.17821953 -2.479202 2.1692233 -2.5240047 5.3529034 2.2253776 0.9205961 -1.7250133 -3.8609836 5.1454806 6.6296067 0.024929672 -1.1117194 4.072455 0.5296877 -2.5005004 5.7143283 -5.530906 -5.5118203 -2.9143457 2.8847241 -5.1278386 -0.275506 -3.1008625 3.9430141 1.8682113 0.94454515 -5.031161 7.4538217 -3.6131127 -2.7729714 -2.8451161 0.99875283 2.424515 3.0719266 8.613389 -2.4863133 -3.8034058 4.2685294 -2.9535313 -4.943881 -0.038917005 -1.5962416 -2.1567993 8.852442 2.5398798 0.25136834 -0.503662 6.4308496 3.936296 8.356936 2.2986853 6.659457 -2.8662744 1.0812029 -8.331414 2.816969 0.14379996 4.5052805 5.104793	(S,S)-9,10-dihydroxyoctadecanoate is a hydroxy fatty acid anion that is the conjugate base of (S,S)-9,10-dihydroxyoctadecanoic acid. It is a hydroxy monocarboxylic acid anion and a hydroxy fatty acid anion. It is a conjugate base of a (S,S)-9,10-dihydroxyoctadecanoic acid.
24437	-0.57737494 0.23678371 0.789663 0.45523974 -0.9451692 -0.58953637 0.9895468 0.47328094 -1.0168005 1.6740677 2.7422147 -1.2726538 0.42174172 0.4326656 0.8256777 -1.7738279 -1.0905737 -0.51238954 -2.631351 0.99077284 -3.0722709 -0.27042958 -1.0119956 -0.8028767 -1.1918288 1.4127588 -1.0837934 -0.12026475 -0.7356826 -1.4656454 -2.1638174 -0.9718783 0.9608018 1.5025771 1.215072 0.15848069 -0.99588454 0.6788366 1.167437 2.069593 -1.0553167 -2.3729198 -1.7237691 0.89621997 -0.59402597 1.2182326 1.2293621 -0.8478872 -2.6563008 -0.93671376 2.4060526 -0.08903277 1.7357732 1.552589 1.7507346 0.89659184 0.051835254 -0.12958834 -1.338201 -0.26476395 0.83431154 -0.14462261 0.37739813 -1.1934731 -0.42329067 1.2271332 0.4614463 0.48066986 -0.6082479 -1.0900491 0.7990333 0.41625786 -2.4326534 -0.56606734 -1.6242919 -0.92586887 -0.99863297 -1.022368 1.0032449 0.18574737 -0.1588686 -1.4189997 -1.4211867 0.7320732 -0.2033745 -0.92932785 -0.19939515 2.2882893 0.10132812 1.6588776 -0.47824416 -0.41679344 -1.5052034 0.20340474 -1.6363709 0.50908005 2.6318617 -0.9679462 0.33917856 0.39551157 1.5982996 -0.029452622 -0.36766997 0.2265648 -1.0333061 -0.8784719 0.55726403 0.6036052 1.3610401 1.0292844 -2.3008306 0.9860531 0.41422158 -0.40730605 -0.46885633 1.6680778 -0.2494539 -2.6857262 0.5220905 0.28722963 2.476248 -1.7415224 -1.9386203 -1.3685801 -0.40100875 -0.832049 1.6509197 0.49660346 0.2089464 0.33721304 0.32451373 -1.2969177 0.4015737 -0.46234542 -0.012970437 -0.22603077 1.9296967 -1.6064395 0.74347097 -0.8154789 -0.805166 0.4911602 1.9197001 2.015303 2.7871926 0.8861128 -0.6911387 1.6040024 0.7972288 -0.93547666 0.13464922 -0.78608423 -1.5316571 -1.0306139 -0.16818118 0.223373 0.86871684 -0.82697505 -0.37042794 0.99507904 0.3189293 1.2244663 -0.9788864 0.5205868 1.4634058 -2.0727203 1.4570221 1.0346057 -0.52409446 0.41834447 0.3904849 -0.14241731 0.14839214 -0.52734894 2.112349 -0.6435381 2.024146 0.5044216 1.448527 -0.893092 0.124390855 0.9365252 -0.5491444 -1.4961549 -0.33984536 0.10199207 -2.2914941 0.34318268 2.552188 0.25028792 2.495207 2.7762425 0.35468265 -0.01929836 -2.506815 0.51341385 0.77787274 0.02276221 0.5001498 -0.9394379 -1.6011527 -0.9134392 1.8836595 2.0847542 -0.5831985 -0.6877821 -0.4394927 -0.19543822 1.4560676 1.1987151 -1.8981905 2.0806568 0.32070664 1.008183 2.132341 -0.62404 -0.8065784 1.2542893 0.5530434 0.5883315 0.7566774 -1.7210886 -0.47026098 0.95601934 -2.1439066 -1.9997048 1.1879997 -1.9580523 -0.0011401903 0.041597947 -0.3385576 2.5272653 -0.029759515 0.63880575 0.90689325 -0.44683498 0.17065477 -0.25004506 0.76267046 0.009552248 1.7873225 -1.9364418 -1.244744 -0.668998 0.15953586 0.49489415 1.4962285 0.3977814 -1.2698469 0.9232998 -0.109516606 1.4383183 1.2264688 2.2406557 -1.121227 0.36256695 0.677202 -2.2223675 1.0552106 -0.14128545 0.73260415 -0.090289064 0.5786483 0.062767975 0.10852407 -0.49707812 0.99577415 1.1436723 2.2006586 1.165011 0.43572927 0.7927442 2.5691032 2.8721275 1.7724457 -0.17608452 2.5702486 0.60468835 0.1839476 -0.87067497 -0.24498014 -2.0786955 -3.0813081 -0.099815056 3.5522282 -0.7471209 -0.110768184 0.15059012 0.4928261 0.9713226 4.2233233 -0.5089282 0.60986876 -1.5877951 0.34171945 -0.20923792 -0.9866128 1.8104968 2.5591624 -1.6211178	Sodium sulfite is an inorganic sodium salt having sulfite as the counterion. It has a role as a food preservative and a reducing agent. It is an inorganic sodium salt and a sulfite salt. It contains a sulfite.
24778842	7.152771 11.049615 5.0523367 -13.965965 7.373441 -11.462091 -5.8787622 12.185066 -10.148239 8.184568 15.612088 -16.21511 4.366237 -2.1782186 -2.360865 -10.360676 -2.6857057 12.654585 -23.315882 -0.1988965 -10.529805 -9.160103 -0.24163765 -24.434898 -9.182539 15.986194 -0.6556304 21.041395 -13.172819 -14.251987 1.0351787 -11.434787 -3.8976014 11.487203 17.293228 13.310924 -9.446826 31.98603 -3.6415324 13.976219 -6.301849 -17.375679 -4.0331845 -7.749616 -23.3454 1.5302097 -1.4702849 5.0344725 -1.6360593 9.840778 18.3151 5.660577 14.623922 9.298685 13.144812 -17.194622 2.496583 -3.6093326 -1.9593956 -8.81287 -2.6562097 -22.937433 3.5199916 26.330753 11.469276 3.2251801 0.24653234 -4.543799 11.093615 -6.547805 -0.62618774 -1.5508788 -11.965659 13.691266 -3.3237276 3.4725602 -7.926766 13.212618 4.1488037 6.2029786 -13.37624 -2.98445 0.07953644 13.795113 3.2149088 -0.42071545 9.955955 8.599985 27.030994 -12.691366 2.9592419 12.829039 14.892383 -3.971445 -2.3794873 -0.77398217 8.434733 -1.2574545 13.729691 15.563209 12.650722 10.3414 -9.308017 -1.2682898 -22.841833 9.524635 4.3337007 -2.6919756 9.787662 22.832655 -12.313071 9.12737 -20.675259 -3.5091734 6.104926 5.2395906 -5.2168913 7.608068 13.117979 18.39818 27.32911 5.4920535 -15.136657 -0.41618642 9.746689 -39.243908 20.281097 27.11631 3.1307814 18.14088 24.277426 -15.988141 -10.10565 10.054003 16.461966 -2.7594237 11.15083 6.523062 30.19177 2.0196946 -14.449396 3.1880252 0.24086255 9.579411 26.335642 -32.93877 -7.6078906 26.204323 -19.585354 2.5452724 8.345246 0.6849102 -19.320599 4.7653995 -11.697541 10.215422 11.484399 24.637417 34.3668 -3.0222864 -21.886887 8.314583 -14.492157 -16.401377 18.671192 0.005355411 12.464895 22.351524 -11.871443 17.054844 13.7529 22.006659 -2.0789084 3.8081155 -5.130047 -2.051133 33.968964 10.426335 -23.615458 -26.651196 2.993193 4.6249914 -11.143385 -2.098699 15.601359 9.701533 -7.0365906 3.230994 9.74284 17.59692 7.866434 30.763641 -4.5005836 -2.8870893 -0.9719596 1.7385687 3.2837808 14.952852 9.090774 4.4196057 -16.913582 -2.8471584 7.622881 7.2459903 7.1095715 -12.663657 1.9750898 -0.27327433 2.6410894 4.159745 -11.151129 -2.6441636 9.427885 -19.098812 -2.0071104 -0.78839403 -12.268432 -1.2949666 22.871672 -6.717913 -7.8272896 13.733546 -12.75227 9.010838 -38.215935 2.0512915 -12.32378 -0.05999697 -11.058211 13.9262905 4.746756 7.5090165 -11.427147 -12.9055395 4.484195 1.9616902 26.586952 -1.363999 -11.822325 0.34255868 -1.8849565 -4.313575 8.040247 -7.7755446 7.9492297 6.6756206 4.1530757 -3.6000798 -6.4571157 16.739502 11.057454 0.77645403 -0.48130924 2.2369368 3.665216 -5.038388 12.648256 -16.671177 -14.169188 -10.321869 6.3897295 -12.481677 -1.2542143 -11.692465 17.054 -0.671291 1.5523584 -13.641373 16.09855 -7.708923 -12.121387 -6.288538 6.9240823 4.4877 5.1452193 26.0542 -8.006013 -12.201643 15.458719 -9.402525 -8.063764 -3.6204395 -9.790957 -4.2353935 18.267654 8.913152 6.3810186 -5.751998 12.421581 10.095705 19.537897 7.193846 13.456807 -3.1237988 11.790638 -15.533969 6.623011 3.4776447 9.068077 12.501324	1-octadecanoyl-2-[(11Z)-eicosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (11Z)-eicosenoyl respectively. It derives from an octadecanoic acid and an (11Z)-icos-11-enoic acid.
90659784	3.1155663 5.087706 -2.2943697 -3.7062488 -2.8081083 -5.475766 -4.6002355 2.2668514 -1.2753994 5.4083595 6.5292525 -8.952912 0.591525 10.374698 1.2439367 -2.0618646 5.5072794 -0.34683818 -9.524141 4.479065 -7.3608947 -8.31867 -4.8131676 -5.1713953 -4.1367774 3.3359745 1.211673 12.967474 -1.7824973 -5.872089 -0.16456306 -1.3985531 0.4056394 5.695572 6.5222354 2.8262892 -0.55061144 4.1147275 -4.332556 2.846967 -4.1475496 0.19829759 7.7878013 -3.7581573 -3.5591023 -1.7400671 5.661357 -2.331204 -0.9378549 5.3581176 6.5279365 -1.0703337 3.611618 2.0272603 0.5235088 3.4915564 -0.09567265 -0.9665055 -2.6822646 0.09016169 0.88251317 -4.710759 -1.757034 4.997972 -2.223172 -0.6920289 2.3271055 4.6434975 1.7241259 -2.0625722 -0.98173183 3.407153 -3.9599214 -2.6536155 1.1834192 -5.0196595 -4.2576942 7.8816295 5.6041174 5.882414 -1.4272335 -4.128606 -0.19720142 3.479855 1.4395025 -4.3025527 2.328303 -1.9071186 9.991974 -5.3834915 0.77930754 -1.4901606 -1.5411423 0.70059764 -2.6930146 4.6860337 -0.45886415 1.9233536 -5.8243194 -1.1060764 -0.08006063 -8.53926 -8.514383 -1.2772222 4.3901405 1.8299986 -4.0528793 -7.205322 -1.8118677 5.247365 -5.926334 -1.6466389 -0.8891802 -1.3558058 6.8970966 -4.4817824 3.794979 -0.9021375 3.7091217 7.622864 4.2416377 1.3285725 -5.0812097 -3.643141 6.390697 -10.094112 8.648266 6.048696 -2.129199 5.3322644 6.9088993 0.7684837 -9.564405 0.42597657 8.784064 3.9392667 3.9509296 2.1693518 8.669345 7.380536 -4.6100216 -0.36770245 -1.843522 5.8866277 5.4473557 -7.2058783 -3.562772 3.9795911 -4.9399023 0.71850157 1.0519295 -2.6697361 -11.115275 0.67257196 0.4395877 -1.0228713 6.5314193 2.631689 3.7575798 -6.1436443 -5.920377 1.9287499 -5.0919127 -6.104469 -2.1952167 -4.879446 8.189927 3.7475982 -3.9313226 -1.5349199 -1.9795537 3.4337933 4.02729 0.5345539 -0.8370389 -4.400917 2.5076807 6.6059747 -3.3265173 -0.7172859 4.2367353 3.172917 -7.4470224 -0.82919955 5.2662745 -0.72805476 -4.1548667 2.2660453 1.8753382 4.2895765 7.0500135 5.7009816 2.920382 -3.9403586 -3.2525134 0.5954624 3.96443 0.43307602 0.7346655 0.38890895 0.023786098 -3.997997 4.5990257 5.751343 1.3362147 2.5250187 2.2291465 -1.4045428 4.1570125 4.151367 -0.3665067 1.3107107 -1.1986579 -2.9354165 3.0655499 0.6691601 -1.800653 -1.7978679 -0.8872953 -1.7201984 3.4409485 -5.204192 -7.051199 0.99187404 -5.6866083 -3.7433598 0.62469876 -0.8646527 -2.7133524 -0.15076727 1.7462615 4.361606 1.6321084 -3.1457243 0.23245528 1.1011475 3.2397056 -0.008391198 0.96754885 -4.6710734 -1.6860251 -3.426047 -4.9051723 1.085578 -1.5555643 -2.5458822 1.4461321 3.9573529 -3.269513 -1.1107374 4.4724774 4.541471 -1.1249907 2.7365723 -2.8735776 3.0832524 6.4575624 -5.041721 0.30231735 -2.8958507 -2.721946 -2.3208766 -5.099706 3.0532734 -6.4939804 -1.2869345 0.91311747 -1.4980938 3.7720263 0.7940428 -0.88857454 -1.2809876 -0.70197207 8.218193 8.750577 -2.8011189 2.3681297 0.4333993 -1.724742 -5.416997 -8.983122 -5.212604 -3.2260246 3.0767446 4.2226453 -5.855592 -3.7093291 -1.1291515 9.001746 2.4295142 3.610008 0.2542076 9.95668 -2.6516588 -1.6678743 -8.965172 1.4270612 -2.3962991 1.7843174 5.3994737	3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate is a steroid acid anion that is the conjugate base of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a steroid acid anion and a 7-oxo monocarboxylic acid anion. It is a conjugate base of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid.
71448977	5.4162154 21.021423 3.71523 -6.3121176 5.394208 -26.584839 -2.3665845 14.412129 5.4210796 12.413523 14.936 -14.97978 -0.81596315 8.742779 5.341386 -7.556952 7.6602087 -1.922926 -33.65625 16.172533 -20.528528 -18.287975 -18.719265 -16.135302 -16.685291 5.772667 4.383228 17.086296 -7.1428485 -14.830244 -0.3895578 -0.30759445 3.1165924 16.963654 19.15113 8.164415 3.570634 18.195196 1.1892308 4.453849 -13.271892 2.5575843 -5.2759423 -7.660195 -19.009686 0.10503857 7.3371406 0.8870734 -2.6142256 10.972844 20.166246 -0.033315897 10.482014 11.463891 18.399948 -3.6899116 2.8963675 0.048205346 -8.536892 -13.082443 3.9035497 -12.26802 12.354795 17.250189 -7.095949 0.15955594 7.252115 2.4881723 5.1203103 4.944938 0.715089 8.80728 -21.550596 8.000483 -1.0044775 1.8451608 -18.712297 8.81393 5.232621 7.413718 -8.689971 -9.301282 -1.5237488 10.188764 2.6036353 -4.3917327 11.129137 7.114374 16.235977 -9.159543 -4.351708 -2.7700388 5.682095 5.3304777 -6.4800572 1.2696838 14.259108 -2.7017972 4.166422 1.7312394 9.889738 8.150576 -12.345071 -2.7629883 -0.2207812 -3.8959186 -0.28367323 0.48116243 5.2088757 21.518099 -17.39969 -6.589074 -12.011928 -2.6995156 13.480808 -3.251734 -2.3574286 3.4763787 13.109321 13.280204 15.731071 -0.9112005 -25.881088 -1.1461027 11.285571 -19.879505 29.71546 15.6850605 -4.261217 19.200283 13.300576 2.5456 -19.397026 20.4163 27.568903 0.74761486 7.108518 0.23135515 28.529016 16.003345 -1.8000506 -5.683708 3.7731025 16.608402 28.247297 -22.81307 -7.194994 25.398647 -22.29268 4.7672505 15.307977 -0.3005761 -24.45926 4.1055846 -6.1382356 5.269193 21.388445 20.154112 23.286512 -12.257654 -14.661195 0.8114087 -22.188196 -10.014317 6.726954 -12.651491 32.806225 11.797827 -16.684017 -3.0892272 5.78136 11.976957 13.087751 -5.540866 0.8142338 -6.722093 25.754517 11.414073 -2.610464 -5.096271 2.2974303 -3.596729 -8.343867 -0.64915913 15.787162 1.9229248 -2.6880732 -4.0829773 3.3449423 -1.9054273 16.8175 11.596717 5.02177 -5.8709884 -4.572496 7.204708 4.3858833 -3.6630132 -3.3638198 -3.0488768 -8.512461 -10.239088 12.457289 16.988358 1.6461706 3.704506 3.5810657 -2.9701507 12.920478 14.534496 5.599445 4.2828884 0.16858864 4.94203 2.9211776 12.933234 -6.996807 7.6548605 12.876225 -1.0767357 -4.1225586 -8.8570595 -8.814847 9.415903 -17.390455 -10.297303 -6.558684 3.5870426 0.9738061 -1.5624944 0.22675121 13.275748 -7.8187766 -5.08494 -0.06992558 2.6753638 17.072918 -4.031366 -4.1226482 -5.6082315 5.696327 1.3472818 -1.326888 -4.7240605 11.704807 -4.061776 1.0472777 -9.330282 -4.992019 -2.46618 15.026176 8.60997 4.170305 1.0188217 -3.4772086 8.066836 4.206056 -19.89375 -4.245649 -1.4309227 -3.0685759 -9.426859 -4.455884 -2.5425413 5.916503 -3.7085185 9.818422 3.1499543 9.460132 -7.1848974 0.92123914 5.736189 12.880233 -1.9692307 23.499636 4.5680203 -3.692982 -13.626865 -0.7543975 1.9077871 1.2197359 -6.610495 -6.561917 1.933619 12.945905 -10.692775 0.5173852 -6.409553 9.068335 -6.0118327 16.046207 -5.673411 15.623207 -7.9397774 0.9112825 -18.087158 -3.599254 7.6312947 7.5270076 7.46645	(R)-ethylmalonyl-CoA is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of (R)-ethylmalonic acid. It derives from an ethylmalonic acid. It is a conjugate acid of a (R)-ethylmalonyl-CoA(5-).
135398662	-2.5430918 8.956559 -5.043623 -0.8589519 0.51713055 -5.8414974 -6.176416 5.015989 -1.5058365 2.06525 4.134929 -7.1707263 1.5555055 7.7465177 1.3359848 -1.6972446 1.2793545 2.1847198 -11.291526 4.220892 -6.2253733 -4.2900114 -3.7829232 -6.198796 -2.512263 0.40361366 -0.26533577 4.112822 -1.529269 -5.311304 0.40217865 -1.7803591 4.7856884 7.408023 3.449261 7.404728 1.1507634 1.9676102 0.65371937 -0.9127348 -0.17630535 1.8783255 -2.006076 -4.5536942 -3.7283604 -1.3783927 5.385031 0.044009544 -1.6774607 2.8602588 6.811454 -0.997239 2.7470443 4.82846 0.073545694 -3.7651672 0.64037776 -5.30733 -5.109226 -1.0274148 0.7530793 0.77777874 0.97319776 1.3054081 -3.7951562 1.022564 1.3851141 5.9446187 -2.267089 1.4226214 2.2027626 1.9846942 -6.3435473 -2.8315651 -1.8544682 -0.7983256 -4.285281 4.950497 8.132589 6.907089 0.4064389 -7.363672 2.4887211 4.2744074 -1.2464591 -1.173158 2.3810964 1.3161093 5.4374976 -4.3392467 -2.8248668 -3.69934 1.0180805 1.4198093 -1.4314617 3.9794123 1.3255165 -3.9150593 -5.030481 0.5333684 -1.9091022 -3.8749127 -8.0751095 -2.4150496 6.312846 -1.9879459 2.8315945 -0.9217397 -0.6149632 4.3522 -4.0817027 -4.323149 -5.1366525 -3.6699936 8.817865 -3.2598362 4.8608074 0.9344838 2.6573868 7.611499 3.2297852 -2.877559 -10.021751 -3.299291 8.148851 -3.3906262 10.23637 4.0672894 -0.15382162 6.0685906 6.9234734 1.1482921 -9.992155 3.0992265 10.819867 1.2738428 0.19050539 -2.7185163 7.5770802 8.853241 0.34175026 -5.3222823 0.667595 7.5377226 7.7149653 -3.0812514 -3.6598356 6.563724 -7.5779357 1.1350499 7.165064 -0.7946403 -16.003622 0.14705242 -1.7031355 -3.2059202 10.648874 1.0918506 1.6112108 -8.518847 -1.1892877 -1.5255163 -8.96234 -2.8650067 6.434581 -7.218896 9.155605 4.853746 -2.8959715 -3.348042 -2.1992602 -5.1164985 7.381116 -4.908715 4.237848 -1.9308162 5.0882926 2.1972666 -0.26540542 3.3256059 4.49357 -3.7237892 -2.3868124 -1.9498639 6.93174 -3.0382152 -4.05327 3.506616 2.3797169 -2.172336 10.28013 0.99930596 -1.0119619 -3.030583 -7.2856174 0.938484 2.4828148 -1.5306462 -0.20948112 -2.753355 0.59237397 -9.803099 2.9968143 5.6896195 0.9106663 4.2275896 3.1604314 -5.1080556 7.311204 3.0097651 0.35737067 10.592343 5.2911477 4.5165124 8.7416315 2.535281 0.03384334 3.7865272 -1.7830381 -2.5573094 2.8994718 -13.142262 -8.028158 -0.9921459 -9.6917305 -1.8743776 5.669509 -6.151266 1.4860785 -4.6758175 -3.0010035 7.0883436 -0.60447085 -3.2498188 -0.5901079 0.82177216 2.03643 0.4076591 5.5998025 -0.58271897 3.2812452 -7.6605234 -5.0369368 -0.38421556 -0.98949 -4.899645 5.416943 0.7457995 -0.6969256 3.3127592 7.5818567 3.8838902 4.0618334 3.406614 -4.528701 1.7047831 5.056496 -7.3735056 1.0139805 -5.767031 -2.1342266 -5.011502 -7.233785 4.8439903 -8.074766 0.23733793 0.7261611 1.6887941 2.4744034 2.7206798 1.1410084 3.521448 1.4922577 5.0770316 8.229929 -4.258289 5.2594395 2.2912052 0.32932544 -1.5126865 -4.8637586 -5.820215 -0.72738135 5.025291 5.231818 -4.8881497 -0.40013313 0.6161654 3.6455264 -4.1632943 1.5616456 -1.8601509 7.7610703 -3.3941617 0.35457677 -5.0627556 2.2162514 -0.13364169 0.10236201 3.49555	7,8-dihydropteroic acid is a pteroic acid derivative arising from formal hydrogenation of the 7,8-double bond of pteroic acid. It derives from a pteroic acid. It is a conjugate acid of a 7,8-dihydropteroate.
107985	2.3515072 5.6473813 -1.8233094 -1.55133 -6.53026 -4.197958 -6.631957 -2.0405164 4.5811667 5.2793984 4.6048894 -3.0428705 -2.7869585 10.0562725 2.576844 -1.835669 9.92478 -1.5233641 -12.41869 3.7569304 -2.5900834 -12.127666 -10.578493 2.0536845 -8.959119 0.90880096 -0.72639024 12.765822 1.0295688 -6.0987396 3.39574 -2.8951025 -0.8286462 5.787692 11.642726 -0.04089412 -0.10788894 3.770381 -4.488159 -2.6856258 -4.8330755 2.6354017 9.7377205 -4.5297503 -1.332576 -7.0548267 1.8871504 -1.2212479 -2.2018876 4.3131075 7.2482347 -4.9035296 6.732298 0.8056244 2.5606463 7.6754117 -3.2444875 5.3915567 -1.1254315 -1.0625178 7.012886 -8.358081 -3.2782712 13.355084 -2.7466688 -2.070403 5.9668674 5.205221 2.4191573 -2.804963 -5.2836094 1.356892 -6.4278173 -1.0563382 4.9185824 -1.4172862 -2.8265855 13.4551 4.6899214 6.689196 -2.4822423 0.11870983 2.3773174 7.1188693 0.58630204 -6.044112 5.5644703 -4.6646347 13.120048 -3.9928925 2.1352046 -1.728141 -3.7307684 -0.96347445 -4.8077426 5.4475636 1.6859183 4.2847905 -3.2384481 -3.1126592 2.801642 -9.220325 -8.119697 -0.86610764 9.383395 5.0834274 -1.7378365 -4.141314 -3.2936254 3.8691788 -4.2988334 2.3566027 2.9174902 -1.6292522 10.430665 -3.9805362 -4.0595155 -1.7711878 6.133771 8.056511 1.2345512 2.610608 -5.440891 -0.13738161 7.426686 -13.09805 10.067549 4.7905803 -3.6389854 7.945919 1.7477204 3.7192078 -10.416748 6.0006742 13.873423 2.1675727 3.7457654 1.711273 8.242361 8.17388 -3.139097 -2.0051606 -0.84965265 3.8381069 2.0436742 -5.61093 -6.021219 5.0336914 -6.884902 -4.333369 -2.1532311 -1.2446754 -9.841315 4.806527 4.350782 -3.3935115 6.623537 4.5426497 4.230946 -4.8789797 -4.3695264 0.9468107 -4.582424 -5.463257 -6.675126 0.20033944 13.022043 3.690298 -7.591722 -4.1730056 0.8373852 4.3598905 1.9311918 -0.5766616 -5.6476336 -2.9515038 1.5752915 7.594099 -1.2584355 2.6521163 -5.4698205 2.052037 -8.505764 -0.1932958 2.4715478 2.277328 -4.65628 5.119208 3.7768261 1.2204232 5.4443836 3.4382823 1.7440512 -1.8859712 4.4366984 -0.86651015 9.606156 -0.60553145 3.4534426 4.234298 2.102847 0.23192906 2.7183712 11.044809 3.231469 2.5455487 5.9235735 -3.3564537 2.5490732 4.295884 3.2326424 -1.932162 -5.052431 -7.9918647 1.1763179 2.3546762 1.4441283 0.8381679 0.15712067 3.205534 3.9136658 -9.848334 -2.9668727 1.8617756 -2.6452143 -7.0605135 -0.4100605 0.6734812 3.2070374 4.1500754 2.5190425 0.26885635 6.7140326 0.65597475 2.8312128 -0.45294797 2.416913 3.588407 -3.7193167 -7.8587127 -3.7197778 -2.3329453 -9.434235 2.498304 -0.9907359 -3.9224734 0.43243113 1.6792471 -5.7374954 -7.160922 4.159286 1.4857671 -1.3369198 2.9866505 0.76734495 6.086114 2.3506455 -1.9422846 -0.14159784 1.3477099 -6.177319 0.64541 -0.5254847 3.1445081 -3.1203446 -5.025987 0.22640625 -1.062645 3.6678143 0.28545472 1.0556359 -3.5147717 -3.934321 7.587035 11.202379 0.46112996 0.36081922 4.151746 -4.484706 -2.4483845 -11.296105 -2.1145048 -1.7916262 7.2058787 3.9212346 -7.331551 -14.153944 -0.23635824 9.699271 3.7801077 4.2063456 -2.3558407 16.095566 0.15496196 -3.5048006 -14.198079 3.027938 -3.3794742 1.9340419 6.337298	Triptolide is an organic heteroheptacyclic compound, an epoxide, a gamma-lactam and a diterpenoid. It has a role as an antispermatogenic agent and a plant metabolite.
197034	-2.712181 8.008666 -2.1125994 -1.7631137 2.3639472 -12.628326 -1.7484293 2.9267561 2.2740123 4.3824096 -0.8670401 -7.5604196 -4.7223434 -0.7861615 -1.9673296 -2.207335 2.2500007 -3.025261 -18.084068 8.766264 -7.8677335 -12.640925 -8.293829 -7.223052 -6.0474005 5.478318 2.2038565 4.375986 -1.6934733 -6.656618 1.3304778 -3.359298 3.8492548 11.080452 12.426609 1.5339062 -7.4971347 7.6313434 0.54373753 2.7264848 -6.420046 2.36064 -3.5854456 0.83244 -8.534463 -1.8181769 -1.9372902 7.334638 -2.3432755 13.85113 4.647544 -1.820073 7.159483 3.3284507 8.236631 -1.5194244 0.8455795 4.686171 -4.6190524 -4.7610664 2.2077265 -3.8486428 6.4253235 6.827393 -6.7791157 1.9807441 5.7965393 7.423634 -2.3630805 -2.7560115 0.3348397 8.027707 -12.943638 -1.0984942 -0.9140954 -5.1315002 -11.619656 8.873313 3.8019695 8.400463 -9.411094 -7.992018 -3.8897648 8.765913 5.5009203 -3.6543484 6.502849 3.5807436 11.265762 -3.2536402 -3.2634635 0.74412405 -1.9009304 5.9579697 -5.3088856 1.6762656 4.1417646 -1.4251298 -1.1645951 -1.0780737 8.169359 -0.6113219 -11.34007 -2.7772355 9.486893 -1.2914058 0.60942805 -0.68396735 -1.5105087 9.423 -6.983768 -0.16434285 -3.8064961 -0.120803446 12.736744 -8.591649 1.8054894 3.9887338 7.75004 8.926169 6.4362354 -0.6056953 -14.146156 -3.421499 7.427888 -14.532734 18.445238 8.219847 -5.6233597 8.928415 8.664247 0.07491128 -10.481949 14.834876 18.459152 0.2266215 2.9251335 -1.7325983 16.48382 9.681102 -3.3727944 -3.5437238 2.1770136 8.398647 16.662733 -7.559746 -7.2726393 16.644613 -12.792314 1.804337 6.916127 4.160624 -11.786592 1.9508196 -1.5865974 1.3003851 19.841015 8.4874735 14.236055 -8.0715885 -14.5852585 -0.42414314 -12.688973 -2.6120226 5.0497603 -7.0332527 21.917906 8.5535965 -8.791822 -2.1555889 0.24176852 6.835853 8.854338 -2.5996315 -0.35385415 -3.0833633 11.663244 12.205988 -5.29523 -4.5996194 -2.657028 -1.079333 -7.648914 -2.5193748 7.5415454 -2.7101333 0.81262916 -3.177883 7.232038 1.59509 12.700624 9.183437 1.4422628 0.291654 -4.357993 6.2433805 3.565781 3.3020172 2.5388036 -0.010442656 -2.6642122 -7.218085 6.748995 11.475345 2.9240923 -0.2117191 1.2070602 0.13885717 1.6421546 6.430679 3.358136 2.277729 -0.19245112 -2.0847523 2.420019 7.286418 -3.4072845 -1.66358 2.0260923 -2.4210415 1.8359884 -4.22458 -3.7192736 6.3517365 -12.920532 -6.486063 -6.7460465 -1.7336628 -2.1973002 3.8556914 -2.6270843 3.1728358 -1.9348754 -1.5280082 0.37880248 3.6628027 11.792693 -0.28794402 -3.8540652 -3.4379516 0.94136125 -2.8738995 -1.7655244 -0.77162397 5.3312473 -3.333688 1.7399172 -3.4828951 -2.1521957 -0.0733581 9.631206 3.2995045 -5.556507 6.186282 0.68466604 6.779384 6.0302052 -15.213737 -1.8348837 -0.12691891 -4.4663734 -8.032237 -2.739224 -0.9320024 1.798579 -2.449728 5.250034 5.9987826 10.874285 -0.3185488 -2.2715058 1.8179908 2.8096893 1.719995 11.811867 4.3354425 -0.07477405 -6.1255307 2.463617 0.16188332 -4.0718517 -6.111521 0.76623607 1.1077758 10.1091 -8.912231 -3.3275118 0.34565392 8.586201 -1.8915228 8.034145 -8.796098 13.85112 -2.723567 2.4036975 -15.793238 2.5850506 -0.991702 4.107544 5.8765187	Streptothricin is an N-glycosyl compound consisting of 2-amino-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine in which the amino group at position 2 of the gulopyranosyl moiety is acylated by a peptide unit made up of between 1 and 7 N(epsilon)-linked units of beta-lysine. It has a role as a metabolite. It is a N-glycosyl compound, a carbamate ester, a member of guanidines, a lactam and a carboxamide.
11029	0.90076584 0.81879663 0.7667704 -1.2222373 -1.5994017 -1.947132 0.28761378 0.9680887 -0.024596903 0.8607113 1.4253805 -0.46771026 -0.1570856 -0.45054752 -0.5811724 -1.7260826 -0.69346035 -0.41879994 -0.6512132 0.78483963 -2.0105305 -1.8944982 -1.3171498 -1.1508155 -0.8253752 0.18261239 0.7188961 0.6148453 -0.5990437 -1.375477 -1.4103887 -1.9131155 0.5237052 0.81078386 0.80519366 0.50320977 -0.12611169 0.94174296 0.06400652 2.5618954 -1.3434495 -0.24363048 0.56004035 0.25855744 -0.19724825 1.1760327 0.6409367 -0.38874763 -1.2072407 -0.3536015 2.2793663 -0.34411615 1.2655846 1.7957132 1.4872836 0.3481121 0.86648196 -0.6911592 -0.79376733 0.3542249 0.82903624 -0.20769614 -0.53970176 -0.3976007 -0.43882048 0.7383879 1.2344085 0.14662029 0.5985472 -0.8855496 1.2620349 0.51633376 -1.7940495 -1.3683344 -1.5842785 -1.0563921 -1.0243202 -0.78245395 -0.14303517 0.0068083704 -0.62263566 -2.2076538 -1.0237283 -0.6552527 0.3751144 -0.49096984 -0.9357765 2.046559 -0.8303404 1.0111457 -0.29784128 0.64582044 -0.853043 0.55125517 -1.1708037 0.87283164 1.2127974 -0.48253295 -0.8732131 -0.31181142 1.1012827 -1.110109 -0.9450543 -0.9940562 -1.1967249 -0.5955184 -0.42019057 -0.9715645 0.3832721 0.25530633 -0.5822234 -0.15875104 -0.07757763 0.38302758 1.4638994 0.3899874 0.6688322 -1.1991891 0.7788888 0.0970546 1.9174746 -1.4293373 -1.0472674 -0.88247836 -0.08883131 -0.62018377 1.122647 1.2214608 0.3013283 -0.067990616 0.44100827 -0.13255924 -1.36019 0.26519015 0.7294339 1.2788776 1.1578603 -0.6318391 2.1621373 0.008884139 0.16136286 -0.13633591 -0.558734 1.0971943 1.6777635 -1.152386 0.27300715 1.1478555 0.9336357 0.25406665 -0.09818137 0.22282025 -1.2093068 -1.2917683 0.664127 0.22302595 1.6434177 -0.025935862 0.2761506 0.6571732 -1.6734236 0.6834653 -0.38081908 -0.7141241 0.3082654 -2.7387905 1.2622886 0.7022862 -1.1516483 0.64472586 0.40828508 0.50090426 0.4972178 0.14005485 0.50754213 -0.54391426 0.7535002 1.3140607 1.719715 -1.0625033 1.2306521 0.11484981 -1.057713 0.15795311 -0.5615452 -0.96269697 -1.2634825 0.9953811 0.8104672 0.78496426 1.7612704 1.9405205 0.19260837 0.57553506 -2.2438326 0.39504525 0.869847 0.14239438 -0.2874637 -0.96874356 -2.102854 -0.3151272 0.74122876 2.2220523 -0.55309343 -0.22263683 1.2534066 0.46164292 1.0654935 1.4717691 -0.76833314 -0.18376595 -0.4864295 0.055271294 1.4707379 -0.84173745 -1.4227678 -1.0657419 0.5840933 0.8540354 0.46179372 -0.42284414 -1.3867503 1.1138394 -1.6224426 -1.0577621 0.8875487 -0.11925213 -0.864849 -0.59514725 -0.115541846 1.149417 -0.5876903 0.14940749 0.85198355 -0.37546396 1.1696763 -0.81410116 0.08470201 0.26877683 1.8558115 -0.4503331 -1.0191872 -0.6016262 1.1529766 -0.9163487 0.5122901 1.6253474 -0.36630112 -0.43539417 1.3238572 0.5677485 -0.5289366 0.8500634 -0.55025023 0.37722072 0.8859915 -1.1256888 0.74485046 -0.82682633 1.0921609 -0.7270763 0.45207733 -0.34999603 -0.58844125 0.27190226 -0.39794767 0.16770865 1.2917768 -0.39715543 0.19401364 0.9641134 2.3512106 2.466471 1.2236855 -0.31053194 1.9209157 -0.31369662 -1.1871424 -0.027371716 -0.66326654 -0.5949973 -0.83656096 -0.7736547 1.1640728 -0.86605 0.4021301 -0.46288267 0.0253078 0.07588901 3.4383585 0.13823684 1.3084824 -1.1587278 -0.20471421 -1.3797144 -1.0057281 0.11021881 2.1163688 0.14447679	Magnesium carbonate is a magnesium salt with formula CMgO3. Its hydrated forms, particularly the di-, tri-, and tetrahydrates occur as minerals. It has a role as an antacid and a fertilizer. It is a magnesium salt, a carbonate salt and a one-carbon compound.
4077	-0.36318865 -0.33329883 0.33460295 -0.031249411 1.2162541 -4.022702 -0.18874502 2.372062 -0.745172 2.602237 2.9930947 -2.464099 -1.0194894 0.51032245 1.1109445 -3.263577 -1.558951 -0.383692 -2.8485246 2.0563593 -4.334713 -1.2512475 -2.6559184 -2.9736958 -0.13968202 1.213276 1.0004784 1.3322258 -3.0319557 -0.9083522 -2.3172042 -1.2721037 -0.8500183 2.9386382 0.7449734 1.1473358 -1.0383711 3.550273 -1.6340318 0.48478857 -0.80115086 -1.9412522 0.7457769 2.0278318 -3.0099013 0.7921905 1.4033484 -0.17285775 -2.291768 2.0379086 0.6549171 1.2468978 1.7199816 2.3013282 -0.6819339 0.6248859 -1.3861188 0.606292 -1.240878 -1.7019558 1.3056864 0.2171993 0.72442406 -0.29502913 -1.8453829 0.4746222 0.34713286 0.1853886 0.79899085 -0.22960351 1.3678532 -0.48696086 -1.0280244 -0.5802812 -1.0885468 -2.0246336 -1.874697 1.6792128 1.7947779 2.0436785 0.81679446 -1.672524 -2.1733532 1.6600176 0.2167086 -0.6266063 -1.6409849 2.2151785 1.4956906 1.4127482 0.054867283 1.1510173 -2.4492075 1.0646757 -1.0957742 0.57937276 2.5745025 -1.6877482 -0.47312343 2.4303854 -1.4576025 2.1169922 -1.9690496 1.4929444 -0.8505733 -0.28340974 -0.14561921 -0.71271044 1.4440532 1.4858336 -3.7972343 0.52037686 -0.62071437 -1.322533 0.84586304 0.33367452 1.0300146 -0.04692248 -1.2432703 4.6762524 3.293021 0.13070424 -2.7346134 -1.6777971 0.5028572 -1.7350692 2.9204776 -0.4579148 1.42227 1.6050153 2.4591753 -1.9620718 -0.2957667 1.8593637 0.6388066 -1.058603 2.858143 -1.1973313 2.8709 1.0985723 -2.9461727 0.23893905 1.9033194 1.0240512 4.0148497 -0.564764 -2.3089867 3.1801074 -0.6978309 0.23199046 1.2006811 -1.3764478 0.8483191 -1.4434094 -0.20733677 0.0015169829 1.6382422 0.19631931 2.0148306 0.7227763 -0.5215943 -0.14995861 -2.661837 0.5475937 1.4295492 -1.5428505 0.8825011 0.0046063066 -1.7715985 0.106051415 2.1229367 1.0582757 0.9464791 -0.7871903 -0.6252725 0.5678192 4.274809 3.3468473 -1.2166445 -2.2617066 0.7889687 2.4214518 -0.8637445 0.406069 1.7589331 1.5764717 0.3046196 0.3005005 1.1615971 0.8944792 3.2521544 3.6338315 0.48727566 1.0408614 -2.286574 -0.31838265 2.3328488 1.3823907 -0.08515291 -0.40402186 -2.096769 -3.4009848 3.6817832 3.5205662 0.45271808 0.33864844 -0.29611 0.49162894 0.5002712 2.495106 -1.8374277 0.030834613 -1.0309087 0.0034483299 2.0981855 -0.3931247 -0.69234186 -1.5765238 -0.89106536 -0.7639207 -1.1064256 0.75759155 -2.0698252 1.2808846 -1.8643968 -3.0076659 -1.2169871 1.8144677 0.2114004 1.2875198 -1.3253131 1.7703577 -1.2966961 1.0482757 0.9504638 -0.288771 2.0052488 -0.105205946 -1.6206964 -0.5679625 1.4926605 -1.1146756 -1.001394 -0.65088075 -0.095659606 0.8808681 2.600023 -1.4190668 -1.6576402 0.46560144 1.3152751 2.3229346 1.6223896 1.2699504 -2.3496983 -0.41422212 0.2096162 -2.9736924 0.012414597 -0.88406396 0.9148366 -1.8728119 1.1893972 0.24934042 0.8368715 -1.3239605 1.7320954 1.8945454 1.5029315 0.8229822 -0.28143176 -0.4818862 1.8145127 2.7643113 2.9084783 0.68699545 0.5344445 -1.037194 0.76318437 -1.3722343 -1.1950346 -0.9055606 -2.3705707 0.010805279 5.153815 -2.6644802 1.6510181 0.09980946 3.303749 0.8548444 5.0826235 -1.8265085 2.4904253 -1.0521629 -0.79276776 -2.3325088 -1.6609347 0.7345051 3.7877564 1.7216785	Coenzyme M(1-) is an organosulfonate oxoanion that is the conjugate base of coenzyme M; major species at pH 7.3. It is a conjugate base of a coenzyme M.
542	-0.31450585 1.9717395 -2.1470199 0.19626796 -1.1608795 -3.502355 -2.3314161 1.0822592 -0.03181839 3.0179534 0.3865303 -2.6763725 -0.2841301 2.2464824 1.0671707 -1.4808568 1.8247683 -0.25917968 -4.013527 1.4712379 -1.7022926 -4.0829287 -2.236746 -1.118607 -0.6642561 0.7440877 0.33797324 2.8138251 -0.16414568 -3.0850863 -0.6353418 -1.765891 1.3299327 2.6216688 1.6905341 1.7090524 -0.28249085 2.4752069 0.07158339 1.3262471 -1.7227213 1.4009713 2.2724931 -1.6514808 -1.157759 -1.5227374 0.53365046 -0.65792704 -0.6593295 2.305925 2.990914 0.23286843 2.9202945 1.7234775 0.6408217 1.1169347 -0.25098798 -1.1108158 -0.25493068 -0.8284034 2.2959738 -2.127663 -0.9160403 1.739711 -1.1329937 0.10510394 1.8787478 2.7246373 0.91648275 -0.5003853 0.4956172 1.1212888 -1.9452345 0.08401289 1.0217533 -1.9347084 -1.0065347 3.1628368 0.8124392 2.4484575 -0.14911923 -2.295866 1.0042489 1.837676 1.5295751 -2.2569385 0.041231833 -0.07264313 2.6554327 -1.8841835 0.19645755 0.508251 0.7640055 0.4821685 -0.9519179 0.6085422 -0.20668426 -0.07764381 -1.7050898 -1.6280904 -0.93641216 -2.087172 -3.528896 -1.247084 1.8904322 0.56645703 -0.29656783 -1.8389959 -0.6405411 1.2085228 -1.5956119 -0.919616 -1.9648752 -0.50984114 1.9155536 -0.37579972 0.6936829 0.16554491 1.4036597 1.7991296 1.3806995 -0.44589534 -3.0015588 -1.5774405 2.2740839 -3.6170855 3.8007736 1.8742238 -1.5175025 2.0327687 2.7857852 1.2429464 -2.1002915 1.3372021 3.8239045 1.3067697 0.96276754 1.2673123 2.639309 2.5066733 0.02431167 -0.9768117 -0.1755789 2.5092807 3.5697367 -2.1859941 -1.3724682 1.332763 -1.5967298 -0.34590977 1.7128317 -2.031606 -4.7771397 0.6079309 -0.68681544 -0.29007253 3.849032 1.4945 2.1903448 -1.5122333 -3.076147 0.7488204 -1.5680078 -1.9878678 1.5300092 -1.4605347 5.1200175 1.9710246 -3.8813014 -0.9110502 0.17452571 1.8862679 2.6089625 0.31883374 0.38969505 -0.74678373 1.8068835 1.439664 -0.6018163 0.92129344 0.9796171 0.49049097 -3.5238698 -0.98207366 1.9989622 0.04934387 -3.0420063 1.2811586 1.0941664 0.77055806 2.286026 0.9671915 0.61936533 0.21192053 -1.2062368 0.70650715 3.6294327 1.4880103 0.71192366 0.68483686 -2.3480322 -2.6868005 -0.025521874 3.5773444 -0.15939611 0.3070978 1.5267172 -1.5990019 1.2563454 1.1283977 0.5487451 1.5700587 1.0223408 -2.5702825 1.9133706 -0.33123165 -2.0997415 -1.1930549 0.5389366 -1.8853004 0.4230786 -1.8925806 -2.364464 1.5268674 -2.4297056 -1.5821421 -0.19615945 0.5925606 -0.64287776 -0.16750818 1.6404313 1.704329 0.85772157 -1.330723 -0.48511186 0.24185233 2.4995413 -0.50436854 -1.7089738 -2.698945 -1.381418 -1.3492819 -3.1517556 1.1487135 -0.10628745 -2.6396558 0.2442177 -0.052374694 -3.2604086 -2.4327464 3.6092944 1.6866379 -1.9254289 1.2149669 0.5756797 0.8428822 3.016565 -1.5865122 -0.8673285 -1.5518426 -0.9458704 -2.0886803 -1.3725252 0.6229053 -2.3788123 -0.5444528 1.1543673 -1.9282357 1.1047441 0.29869506 0.048283905 0.22304624 0.22088319 1.1451393 2.614932 0.1743615 -0.07465325 0.583191 -0.46343547 -0.5783274 -3.5558498 -0.44396657 0.86038196 1.8396245 2.4181726 -1.5448148 -1.7377002 0.8212164 2.6760406 0.45926416 0.91423 -0.97990733 4.102754 -0.5745832 -0.44193554 -3.484555 2.4743798 -1.5749142 0.42474076 3.2869322	5-oxo-2,5-dihydro-2-furylacetic acid is a 5-oxo-2-furylacetic acid having the C=C double bond at the 3,4-position. It is a conjugate acid of a 5-oxo-2,5-dihydro-2-furylacetate.
5312433	2.5688431 6.514269 0.57163924 -4.0959725 -2.1637359 -3.9394455 -5.0924115 -0.06897406 -8.790937 6.2844276 10.631195 -4.822365 4.022847 2.07586 1.985934 -2.9084835 5.2393575 4.6390758 -9.238336 2.623942 0.2906574 -0.66171443 1.096667 -6.235207 -4.270361 3.6532352 1.5402057 8.896146 -3.4723046 -5.141038 -0.28796035 -4.5574765 -3.0723631 3.755532 10.909402 6.2308626 0.33599195 6.866545 0.5148938 4.725493 1.7423639 -6.6269474 -1.7484694 -1.3138335 -6.7498083 2.8135774 0.2505119 1.344058 -2.6123846 3.4103742 6.6527376 4.8533444 5.9485025 5.3555427 1.6513647 -3.7973053 -1.8878638 0.95013404 0.33340597 -3.7691698 0.8355845 -7.4685493 -0.7528636 9.660854 1.6372309 0.934868 2.2477303 0.059916317 4.0875587 -8.628543 4.2364774 -1.3762864 -2.9962864 0.32523993 -0.360171 2.5018697 -2.571421 6.73265 3.8775294 1.8050423 -2.1907473 0.80685717 2.2142642 9.250946 2.005577 -0.6295677 -2.449288 -0.84342533 7.8520613 -7.2261887 1.6448014 2.3283093 6.943746 -2.1298041 -2.139394 -0.58032167 -0.96607405 0.9592057 0.8235513 2.4466827 2.917002 0.02962096 -4.543655 -0.88860106 -6.124028 4.83883 -1.1781654 0.6929832 3.5192735 5.5169096 -3.5864012 0.48391473 -9.253349 -4.8438225 -1.5892795 2.2372427 -6.3846064 6.975879 4.7247553 6.9127603 10.569942 -0.13169 4.033614 0.7767152 8.088597 -14.659949 7.5732837 10.792786 -4.8998733 8.719508 7.384795 -6.129081 -3.85076 1.6512309 6.624534 -3.3185635 2.98267 -0.1235245 9.472652 4.2517767 -1.8747054 -0.04924223 2.7708955 3.6851263 6.6154714 -12.0123625 -3.317737 7.5210853 -6.230886 -1.0227199 -1.4226325 -2.3788617 -9.045255 1.9620805 -1.5502058 0.944151 -0.2317881 6.65679 11.298226 -3.1254802 -8.988983 5.058117 -0.72115487 -3.5162125 7.568904 0.6365908 1.8045495 8.361271 -2.8138614 4.0605927 -0.086666524 5.2117085 0.24693301 3.6492548 0.19536749 2.3073921 9.3076 2.2355533 -4.6524806 -2.643827 0.40767807 2.1240892 -3.6107593 0.028915457 6.427929 1.5338972 -3.935449 -1.5272901 3.1205187 5.259397 1.7840297 7.9014215 1.4874389 -1.6408066 2.5089571 5.019303 6.1923027 3.0854025 5.009203 2.2228093 0.32874954 2.0496588 1.4943774 -0.049322285 2.496026 -3.9300404 0.9428713 -4.6387796 2.7753093 -2.215462 -2.9034767 3.2245808 6.337988 -7.7122974 4.6675115 -3.4639301 1.5464348 -6.8142977 4.5630875 -3.4576464 -3.351352 8.47348 -5.5165663 3.3457484 -12.549827 4.5058517 -6.7752714 -1.1217841 -3.9585867 3.691888 4.892029 1.0502634 -0.4679522 -4.7496014 2.490148 0.82665557 7.9009123 -2.5796275 -7.130395 -5.7423396 -2.4439836 -0.79733914 1.0489008 -1.2685647 -0.9803183 3.063664 -1.9591198 0.7362884 -3.7102723 9.947519 7.8305697 1.6482874 -1.723993 1.4335364 4.055337 -4.783884 8.551007 -1.1228348 -7.606334 -5.2857065 4.1507745 -3.9673822 -4.242056 -3.1651673 0.90860426 1.8515066 6.3592963 -3.3779144 6.856554 -2.0816402 -4.4019465 -1.3486236 0.32356578 2.3332496 -2.3348725 10.157427 -0.59567666 2.4456978 5.9154973 -4.1002927 -6.2209845 6.3859215 -1.8185048 2.2694316 5.4236135 6.6142178 1.1314517 -4.4131527 5.7048416 6.1562324 3.65648 0.646206 4.1196504 -1.2751882 3.2949297 -0.5292221 1.6686398 0.9288477 0.6934565 1.2653975	(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoic acid is a polyunsaturated fatty acid that is hexadecanoic acid with unsaturation at positions 4, 7, 10 and 13. It is found in Daphnia galeata. It has a role as a Daphnia galeata metabolite. It is a polyunsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
162935	-2.3555431 0.2862716 -2.0385766 -1.533736 -0.6754909 -4.456424 -0.9403081 2.7850661 0.34475213 0.77171344 1.9365685 -4.1725726 0.039424703 4.548468 3.931351 1.1374376 3.6219447 -0.19621141 -6.782584 2.4926164 -2.8793356 -3.6344543 0.79526883 -4.0593667 1.320968 -0.45905298 -0.8702478 4.658038 -1.1570424 -1.5176724 -0.61130893 -1.328501 3.1192675 3.1284163 0.5367967 2.6400485 0.06637749 1.3811681 0.99417025 -0.31705946 -1.3240398 0.28372502 -1.7696582 -4.440456 0.7483128 -0.40081096 4.0824995 -1.4470806 0.4825158 4.5783687 3.2370822 -0.66497153 1.9333198 3.7472658 -0.056337204 0.9230606 -4.399476 -1.8503507 -0.98048687 -1.310297 -1.1712663 -1.7451383 -0.10552459 0.03166166 -1.0656037 -0.088191286 1.3923279 0.19047503 -1.0663872 3.5945268 3.0460644 -0.3729724 -1.0504776 0.28499448 -2.2744915 -3.0812097 -3.0393243 2.9574137 5.559614 2.9668941 0.61997443 -3.1192658 -1.0387388 -0.043451563 0.6119982 -1.7441897 -0.7569171 -0.3971517 4.374979 -0.8778298 -0.055907678 -2.8726835 -0.3999143 0.15033561 0.9350314 1.4577876 1.0050309 -1.1090279 -2.786512 -0.07165654 0.82859564 -3.30992 -4.7587533 -1.769051 2.1715426 0.16881992 -1.0167768 -1.0683589 0.66769886 -0.45912147 -2.0311885 -0.9871681 -1.3238173 -0.32437488 3.510105 -1.7835784 1.0818353 -0.34543848 2.1868541 4.1377425 1.945584 -0.71111363 -3.5339088 -1.9189422 3.5724816 -2.455879 3.1285448 2.723956 -2.757988 1.9228511 1.2987704 0.22435208 -5.9957666 0.202604 5.305267 3.576096 -0.6026066 -2.7143245 4.3556986 4.132031 -2.8689852 -1.2809961 -1.134623 2.4606214 5.1815777 -4.1506214 -1.7432694 1.5721668 -4.0129137 1.0351219 3.462357 -2.29774 -8.256912 1.0585208 -0.34108 1.4470534 4.8489523 0.46365565 -0.6003837 -2.3147833 -1.3185725 -0.5465133 -0.9905358 -1.3552198 3.2040806 -3.1365674 5.693658 1.9631542 -1.7822297 -2.4929945 0.3343385 0.71705925 4.439502 -2.3477118 1.6397282 -0.73877347 2.5314531 1.4900596 -2.0708194 1.6840703 2.669665 -1.6089851 -4.275268 -1.5908564 2.749294 -1.3912219 -3.3892071 1.5787159 -0.2678678 1.3353888 3.5925095 -0.5637183 1.0006363 0.82193565 -5.0512757 -0.053554192 2.7607658 -1.6368706 -0.6104969 -1.5422616 -0.13752383 -4.2295265 2.5750523 2.2769341 -1.0611765 -0.991466 0.28928262 -1.5237601 2.255013 2.051227 -2.3878803 4.3253613 -0.18724534 -0.41388074 3.7832222 -0.8099728 -1.5208957 1.188625 1.2874901 -1.7532246 1.6899061 -2.7814064 -3.371253 1.0270884 -3.3535628 -0.6498297 2.3180153 -1.0417343 1.1847911 -3.1648312 2.7874599 4.1457205 0.5160487 -0.20586789 -1.6844525 -0.012565553 -1.2150147 0.37934238 -0.14936864 -1.198128 1.0120044 -3.4631724 -2.3326492 1.3079532 0.8973513 -1.7739649 2.104843 0.437256 -1.4973322 1.3872002 2.1181545 3.5318382 2.311641 1.1121038 -2.2545307 -0.027487665 1.5810572 -4.6397796 1.9750308 -2.3801303 -0.45908627 -2.5876768 -2.1470034 0.61242336 -4.887828 0.024319604 0.5428545 0.96323377 0.9998302 1.2871397 2.158895 -1.4649448 0.8716956 7.817588 5.3653946 -1.9042909 1.716986 2.7172925 -0.6007504 -0.8421396 -5.0576997 -3.16314 -3.0939853 1.2508414 3.2235367 -4.271438 1.3218999 -1.0716883 2.70292 0.30327076 1.4547814 -0.20532495 4.09732 -2.2484725 0.8767352 -3.3714669 2.3028994 -0.9949808 3.3399653 1.8297895	3-bromo-4,5-dihydroxybenzoic acid is a dihydroxybenzoic acid that is 4,5-dihydroxybenzoic acid carrying an additional bromo substituent at position 3. It has a role as an algal metabolite and a marine xenobiotic metabolite. It is a member of bromobenzenes and a dihydroxybenzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 3-bromo-4,5-dihydroxybenzoate.
3614358	0.6038676 1.364554 0.3871856 -1.0061117 -1.9389672 -2.4414306 -0.43705946 1.0566782 -1.210826 1.507586 2.3134494 -0.6195822 0.56393325 -0.09006107 -0.32865813 -1.2908506 1.0788215 0.27900127 -1.7355186 0.76833904 -1.2191939 -1.9921471 -1.148781 -1.4643803 -1.562957 0.12996608 1.3662682 2.445842 -0.59856164 -1.5750868 -1.4262705 -1.5357841 0.069001585 1.2494166 2.2270963 1.5975364 0.44025487 0.839084 0.47312367 2.1722515 -0.5828837 -0.43823165 0.6976515 -0.08840868 -0.6418747 1.3075359 0.513675 -0.61918116 -1.0462387 -0.35636902 2.2908342 -0.10996172 0.9414624 1.0196328 0.7151942 0.5778659 -0.5549853 -0.5073074 -0.45960155 0.06574451 0.50501156 0.35050637 -0.65181243 0.5735024 -1.1961515 1.2170074 1.1038677 0.5279553 1.7117847 -1.6617992 1.5048018 1.2304221 -1.4308901 -0.6159721 -1.244749 -0.7793875 -1.9271553 0.29303655 0.15154949 1.1150296 -1.2122662 -2.0154543 -0.5247143 0.48814338 0.43443483 -0.6800174 -1.6676046 0.4615034 -0.13434558 0.27636874 -0.29665786 0.93271637 -0.030773595 1.2229956 -1.2421525 0.37544718 0.69235 -0.903115 -0.88939774 -0.6917849 1.050106 -1.1842803 -1.0153587 -1.188456 -1.3090245 -0.13242951 -0.81750387 -1.2314854 0.67060405 0.5176411 -0.93168056 -0.4392394 -1.4647744 -0.20836173 0.7214038 -0.16001037 0.09498941 0.5673684 0.7524205 0.9421546 1.4649677 -0.75951093 0.32262906 -0.9123348 0.29965523 -1.8469001 2.048273 1.2850316 -0.37379935 -0.13386358 0.74833405 -0.2609524 -1.8109874 0.88004935 0.6692132 0.709342 0.7085751 -0.93370235 2.3891454 0.8704125 0.6204149 -0.092701726 -0.31997943 1.715149 1.4688793 -1.9122634 -0.38036036 1.3069661 0.33581808 -0.54241765 -0.2830665 0.29174426 -1.2809386 -0.92245615 1.1945888 -0.19766895 0.9671536 0.07304688 1.2489945 -0.25716567 -2.3523486 1.835907 0.58581907 -0.99328494 0.3589958 -1.645382 0.89134467 1.370284 -1.6327097 -0.0076542944 -0.08688291 1.5702136 0.21895203 0.2553197 -0.12725158 -0.3248042 0.9684366 0.91246456 0.6742648 -1.1817963 1.2762859 -0.39040694 -1.791084 0.29358646 -0.2508871 -0.7777809 -1.7659338 0.3837823 0.0448595 0.30092025 1.8885055 1.8893379 1.229053 -0.0548338 -1.187419 0.66956574 1.813781 -0.009832278 0.08512266 -0.11193597 -1.6914293 -0.04765079 0.6040938 1.524228 -0.18644027 0.088278845 1.187426 0.57177377 1.4062078 0.9419173 -0.5539756 0.1309427 0.3670683 -0.8176281 1.5212419 -1.4333493 -0.51840436 -1.5736867 0.70515394 0.46493274 0.31307888 1.5855411 -1.5768211 0.9183114 -1.0418353 0.3674783 0.11985379 0.39373872 -1.1163232 0.3590743 -0.179635 0.7037642 -0.64365315 -0.32297552 0.77373666 -0.5068213 0.4339991 -1.7133261 -0.7988325 -0.6774783 0.26792032 0.01031737 -0.71718043 -0.72730464 0.44208893 -0.4612793 -0.5169931 1.495608 -0.8944802 0.44667795 1.2059727 0.43601575 -0.16972274 0.4741116 -0.08599683 -0.32432368 1.308589 -0.85518044 0.67872494 -0.6574099 0.36421847 -1.3896902 0.01181216 -1.1911883 -0.9142925 0.8625786 1.0438964 0.46843576 1.1991701 -0.57893395 -0.59728014 0.22268814 1.5934365 1.8290279 0.107202336 0.5586796 1.0723542 0.044022977 -0.60316736 -0.42374212 -2.1496441 0.7360569 -1.1969441 -0.42764032 0.4415372 -0.10807322 0.34533018 -0.30922908 0.4879861 0.7526123 2.2374537 0.15189256 0.7170244 -0.22350599 -0.56596434 -0.50883734 -0.60453266 0.10461235 1.7384801 0.5782022	Glyoxylate is the conjugate base of glyoxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glyoxylic acid.
182167	-1.6282759 1.9913777 -1.8139532 -4.0916543 0.23988615 -3.081753 -2.5579252 1.2068143 -3.7669919 0.365891 3.568323 -3.4985638 2.0445604 1.0848203 1.6056349 -1.3500707 0.058082916 -1.3636147 -4.554712 3.1115267 -4.3182654 -2.5954492 -1.0664508 -4.301855 -0.403399 -1.1096572 1.095196 4.2559643 -2.0118954 -4.6556687 0.8916788 -2.235628 0.18819495 3.9785595 1.4887309 4.657594 0.6788883 1.9550495 -0.23626643 1.8163078 -1.6247874 2.026715 0.37868884 -2.160124 -1.0743476 -2.1867104 5.0856967 -1.9216121 -1.1376829 3.9326093 5.3457627 0.74429166 1.7761627 1.7729328 0.08306272 -0.9241238 1.5961555 0.17068617 -2.2164161 -0.80895144 0.2277984 -0.35604674 1.7166471 2.1224644 -2.1273983 2.9689965 1.4624085 0.84985507 -1.5217497 0.9190159 -0.036605965 3.2444448 -4.163376 0.12854703 -3.1843333 -0.126894 -3.6741066 1.682404 3.5989141 5.838084 -1.0317464 -1.2409599 -1.3187741 2.6262555 0.3754316 -3.036742 0.032080676 -0.9684704 5.2965636 -0.15725082 -2.9663253 -2.939995 -1.6778135 3.902472 1.1461269 2.751947 1.3431245 0.33738723 -4.256013 0.9494384 -0.2609935 -2.472058 -2.9935105 -1.0695434 0.98738396 -0.5788017 -2.0259054 -3.4501586 -0.49162215 2.6600866 -3.4681544 -4.195681 -3.9225793 -0.8217102 2.0541184 -2.297011 2.978099 2.899527 -0.76006544 3.7044718 0.28167272 -1.5070001 -1.2088522 -0.49551582 4.518301 -3.6447294 4.902374 3.8132014 -0.31829557 1.1485451 4.3247986 0.081684336 -5.8260627 2.9466 1.3341823 0.12148921 -3.2881124 -2.5365036 3.362376 2.2092865 -1.5264387 -1.5205082 -0.6614727 0.7338393 4.8645864 -5.7699227 -1.7153058 1.9889334 -4.0451493 0.41120717 2.601562 -3.227025 -5.766197 2.749929 1.1240875 -3.223328 1.0565418 -0.13620563 0.3431734 -4.1737194 -1.1993394 -1.1922277 -3.2549717 -2.3876038 2.3120837 -1.6317402 5.4008827 3.758124 -2.691494 -3.0528305 -1.1685258 0.30327517 2.8184328 0.55604833 1.2310488 -3.1524067 3.0804138 2.2459745 -5.5301137 -2.2095695 4.64131 -0.14325553 -1.1018934 1.755142 2.0249286 1.0489122 -4.1422234 2.5839057 -1.459288 1.6134598 4.662396 -0.78738016 -0.31267673 -2.3655934 -1.4239404 -2.6118002 2.3391092 0.90718347 1.1097502 -0.5592225 0.02399265 -4.7728157 1.704632 3.0089314 -1.3706844 0.45082083 1.4831691 0.020657241 3.4398186 2.0189764 -0.68211156 3.0686119 -0.19625895 1.7874807 2.1665537 2.0660524 -2.9530356 2.6062925 -0.46042976 -0.42234987 1.763694 -3.4569767 -5.129821 -1.6606159 -4.1561503 1.6211213 4.177347 -0.4279006 -0.5704706 0.88780475 0.12683356 6.0448084 -1.1566693 -3.0529811 0.7021688 0.88700026 -1.6678346 0.07159706 1.0952903 -0.71841764 0.5423523 0.15407936 0.63172996 -0.789866 -0.44363424 -0.9533408 1.7282653 -0.30200523 -3.1631665 1.5604872 1.6194344 3.9485755 3.5582602 -0.17147857 -4.0297604 -0.12183063 2.575436 -0.9206507 1.396742 -2.0602136 -0.43374333 -0.622839 -2.785212 1.6744459 -3.0731368 1.3668324 0.2620117 2.316876 2.171691 1.2500262 1.6142584 -2.2042565 0.5370982 3.9370995 5.8306 -4.982645 2.3527036 4.215361 1.4413476 0.6253253 -6.310203 -3.2887719 -2.203503 5.4671907 3.7409544 -0.73955554 1.1578281 0.12509413 2.7138724 -1.5506995 3.9380555 0.12577231 4.6123886 -3.5096555 -0.9530865 -5.020743 -0.966299 1.1146424 0.24244118 2.1026096	Isoproturon-monodemethyl is a member of the class of phenylureas that is 1-methylurea substituted by a p-cumenyl group at position 3. It is a metabolite of the herbicide isoproturon. It has a role as a marine xenobiotic metabolite.
70789008	1.391459 12.742949 3.370502 0.88750243 2.9186738 -22.066517 0.8269104 6.900032 12.619059 3.9880176 5.2373757 -8.590754 -7.8977036 12.282867 3.4560902 -4.946296 3.4999218 -2.7570808 -24.659027 12.356156 -11.545286 -14.02358 -13.400708 -5.530691 -10.563701 2.2010272 -0.69382435 7.95167 -1.8746247 -8.608199 -0.4202686 -2.173793 3.6929257 9.038891 18.314966 1.7086219 0.053387254 9.234489 -0.45873404 -2.1211689 -10.471269 3.9534037 -1.9916396 -3.3214223 -7.523176 1.6323384 3.7127163 3.7649755 -1.1843935 10.944487 14.508377 -4.239507 9.269603 3.7605844 13.392816 -4.440383 -4.506567 -0.0044781864 -9.012724 -3.0939164 3.753152 -5.4623404 2.6629553 5.934687 -5.0465975 0.9974764 3.5316706 4.5625014 3.2252135 -6.5923433 2.5669641 6.1011376 -11.113265 4.8183293 -0.57092535 -3.538621 -17.198242 11.032003 1.0174013 4.399785 -5.7667646 -10.770109 -2.0273373 1.9745092 0.077826604 -2.0343096 13.446134 5.9264784 8.478451 -5.28267 -1.3295537 -1.3891065 2.2912517 1.4733825 -6.6216116 -1.7411427 10.727668 0.3880346 2.3300984 -2.983844 7.143296 3.3187554 -14.920078 -1.3374808 7.3004103 0.23935622 3.2954526 -1.9283333 3.296839 9.3574915 -10.297668 -0.9935389 0.3230102 -1.3051597 17.832577 -4.704716 -2.2449913 -1.2615323 12.833128 7.659554 13.728546 -0.09242994 -19.864315 -2.9680696 8.331844 -19.524544 19.658928 10.931918 -5.5084486 12.1974125 4.057589 4.0120726 -13.895018 14.318739 24.093237 4.059903 11.738458 -0.96033764 15.640379 15.175493 -2.1170325 -2.759936 3.8210258 7.2256703 24.496046 -6.176317 -3.568148 20.344763 -13.5665 1.7568599 12.930667 4.6840057 -18.520985 -1.5324591 -0.32639757 6.578085 18.003733 11.623314 15.962401 -6.494957 -12.785894 2.226714 -15.227165 -3.0129697 6.8347244 -8.763659 27.51759 6.674961 -13.6387005 -1.2496732 8.391685 10.327936 9.6510515 -6.5408893 -1.8026073 -2.6480966 15.451037 8.4079485 5.0294867 1.9368622 -7.4366636 2.7497935 -9.047204 -2.5674303 3.4820178 -6.04919 2.0741115 -6.4434204 3.1266487 -4.0044065 9.617261 7.7792773 2.917462 3.519812 -5.5008025 7.4167156 3.297395 -2.8558667 -3.683697 1.2047538 -4.777465 -6.296267 7.125721 13.866952 8.436022 4.13234 -0.44261423 -2.4327278 5.101162 10.695476 3.1446848 -1.3346705 -6.644426 1.0682205 -5.155335 6.3254704 -0.68813986 4.1504602 7.190545 -5.8988085 -4.437335 -8.687083 -2.9838138 5.6111407 -5.8398495 -11.736167 -8.473293 -2.703497 2.7010312 -1.0146792 -0.19424348 6.270565 2.4942784 2.9653506 -3.4062347 -2.5631607 12.89801 -1.9365613 -8.534124 -4.8718133 1.151339 -5.7736545 -4.889168 -4.142108 9.642296 -0.12928079 2.0474982 -4.7390094 -2.0777779 -1.7841588 6.9845257 5.0081334 -0.93748736 4.3549085 5.0121145 10.810068 -0.8054312 -17.122458 -5.981479 2.1688912 -4.961654 -3.7476385 0.38287285 -0.82561386 2.3927214 -5.3981547 4.5918846 3.1626396 6.5436225 -1.2095071 1.6797282 3.2529662 4.2719803 -3.0161102 17.084421 12.328886 2.7211742 -10.069386 3.3104577 5.7462173 3.660368 -8.3963 -5.597101 0.30125913 9.83173 -10.817841 -4.8514366 -7.520899 9.8823185 1.845581 3.9608383 -4.431921 16.832087 -5.573028 4.381208 -11.637128 -5.693649 -1.3225414 5.9834824 6.470961	UDP-alpha-D-kanosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-kanosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of an UDP-alpha-D-kanosamine.
42626466	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Beryllium-9 is the stable isotope of beryllium with relative atomic mass 9.012182, 100 atom percent natural abundance and nuclear spin 3/2.
86289123	-0.5837524 2.4140513 -0.8639815 -0.2562687 -0.75425625 -4.744852 -1.8661714 2.1177285 -1.7919612 2.5821877 4.446444 -3.3200183 -1.1367568 2.144288 1.3090339 -2.8722596 -0.3744028 -0.33072543 -5.8808155 2.1183145 -4.3859086 -2.3603387 -1.2600847 -1.8587713 -1.8258133 0.065282464 1.6144497 2.3645742 -3.5566974 -1.3366424 -1.6982071 -2.0019906 -1.4602593 3.0688748 2.4954162 3.3270135 -0.5692222 2.0969863 -1.9292433 0.6822857 -0.364932 -1.7733257 0.86442906 2.0581284 -3.3228774 1.4312124 2.5876966 -0.9215188 -2.6795344 2.608631 2.4288328 1.9761423 2.9632072 1.8058501 -0.51235867 1.6317017 -1.7454003 0.8569976 -1.5368532 -1.7632364 1.5951273 -1.2943239 0.69676745 0.34135646 -2.432601 0.9334945 2.1054142 1.1054478 0.88415676 -1.3603095 2.3181849 0.11706932 -0.7076073 -0.24080722 -1.5507098 -1.3243749 -2.639597 2.642276 2.7181683 3.8405328 -0.79996157 -2.1655982 -0.64065474 1.6159481 0.02691283 -2.1274304 -1.9199487 1.5676271 3.2129238 0.4760353 0.10522505 -0.26192805 -1.5836476 0.9072726 -0.86821026 1.9881988 2.5222287 -1.4209646 -1.918614 1.5477442 -1.0058303 0.6160049 -3.2563944 -0.38175032 -0.09060943 -0.42046183 -2.5134907 0.18334678 1.5416509 -0.14177367 -5.9238358 -0.9049579 -0.74703497 -1.314951 1.0638154 0.7582567 -0.74706537 1.1803415 -0.42465964 4.5309453 3.202572 0.6167104 -2.979652 -2.4606044 1.4477946 -2.148443 3.6932678 1.4579172 -0.7958324 0.7620876 2.7884705 -0.58387786 -0.35316086 1.0299165 0.9747423 -2.1645825 2.7788792 -1.8173441 2.8264325 1.0494514 -1.5985763 -0.23566511 0.59773743 1.8675487 4.761267 -1.3045024 -1.6463064 2.9162943 -0.019008234 -1.1854622 1.7478805 -2.1090527 -0.88014543 -1.4078104 0.92514944 0.35878402 1.3780938 0.24721697 1.9077686 0.3180299 -1.4912573 1.9364338 -1.351579 0.34025633 1.9695199 -1.1885616 1.9961549 -0.05659275 -1.6263623 -0.2706206 0.9598176 2.9493825 1.282329 -1.1384131 -0.7714789 1.2402359 4.320348 3.3327098 -0.89134485 -3.173316 0.0050109625 2.7129993 -3.1674147 0.27414352 1.1039444 1.6171583 -0.074968286 -0.15226033 2.6038992 1.3008845 2.6357927 4.2123365 2.0578558 0.48808038 -0.87753487 0.20227256 2.7098475 1.0008433 -0.21744284 -0.72582585 -1.5685705 -3.0640574 2.8255768 2.650819 1.8793851 1.5318811 -0.38051566 0.23903139 2.7940934 2.164263 -0.68834156 0.3016688 -0.22985488 -0.25229466 0.6971686 -1.222225 0.66021866 -2.0259962 -0.86331266 -1.5367842 -1.9186432 0.4904777 -1.6717042 1.6299382 -1.3776118 -1.8239982 -0.96745 1.4242629 -0.83008456 2.1835217 -0.61774373 2.35418 0.08025249 1.4774742 1.6789334 -1.417759 1.407713 -0.83816564 -2.3262765 -2.266538 -0.3935007 -1.2776486 0.09532079 -1.2943434 1.335948 1.7159613 0.8903259 -0.6238884 -1.6666183 1.3583221 1.4074525 1.867298 1.3697867 1.7257351 -1.8032831 -2.0234895 1.3874718 -1.4301289 -0.17694724 0.062960446 2.126565 -1.7821378 0.6500025 -0.07006066 -0.009839319 -0.76149976 2.0758576 1.332764 2.1684191 1.2215751 0.8017938 -0.98924667 -1.1000696 2.294192 3.5642266 2.0226753 1.3921387 -0.5347682 2.7007427 -1.128009 -2.8338406 -0.33507416 -1.7692271 2.398416 5.8595037 -2.0580816 0.98398453 0.38836518 3.9560637 2.2025704 4.1910577 -1.4566884 3.38411 -1.9979683 -0.7385922 -0.95381945 -1.8673229 0.46612754 3.2291296 0.4913598	3-sulfolactaldehyde(1-) is an organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 3-sulfolactaldehyde.
44156991	0.05876492 9.836591 -7.9892883 -9.460354 -6.325177 -14.207401 -8.198064 3.3075514 1.09577 -0.2590018 15.54777 -17.701944 5.755573 21.41749 8.566864 -2.3469694 13.023827 3.2730918 -22.871141 8.321006 -3.557247 -12.717178 4.0104837 -11.855476 1.4273866 -6.4972053 -0.46041912 20.476927 -6.876173 -10.702999 -0.69600606 -4.9735427 3.9728742 12.784913 4.1100955 11.98904 -2.1260452 7.016098 3.9051988 -1.1522433 -1.0388875 3.6742182 1.2553916 -19.505249 0.6009995 -7.2368073 13.392879 -6.210228 3.871224 12.530622 14.696476 -1.9476771 5.7653995 13.319012 -2.769491 3.2117088 -8.983877 -9.684199 -5.1776137 -3.3271816 -5.372155 -4.8449693 -5.741614 9.736665 -6.893171 0.38984236 4.5942307 10.315034 -3.975531 12.26602 5.3248577 0.574713 -5.5403953 -1.8048189 -4.6945987 -9.519294 -16.684076 19.937815 19.077682 23.585684 -0.40178418 -9.474319 -0.8857473 7.4434075 1.4718721 -5.2740602 -3.2001379 -7.720997 19.601929 -7.0449476 -4.670155 -6.297043 -2.7604442 3.870273 2.5517623 9.855993 5.789281 3.294618 -10.014966 -0.17925178 -1.3805971 -17.557335 -16.42215 -5.0375347 8.238355 0.38989824 -1.5263275 -12.358225 -0.30572832 0.2815282 -7.5371156 -7.382174 -8.345625 -2.0634239 12.632081 -3.8437726 5.2073364 -0.57600564 4.2508245 12.6192045 9.308643 -0.9802481 -11.87827 -4.921958 16.162277 -15.018217 16.38333 7.260193 -3.7495003 5.6832457 11.400452 0.61931247 -21.314888 3.6200645 20.037601 10.670412 -3.8240578 -2.851065 12.550872 19.737963 -10.056976 -4.0706215 -11.793713 4.500313 17.549105 -15.319775 -9.467859 3.33366 -12.37699 3.6168804 14.285123 -5.3325186 -31.95497 8.499144 -2.5853717 0.8305525 11.742467 4.8269334 -0.72861326 -15.084368 -7.4392962 2.642495 -6.16898 -6.7832537 11.057431 -9.825898 24.373077 13.27659 -11.226669 -8.373283 -0.9199469 7.0717764 10.832194 -0.60465133 -0.7350157 -4.557721 11.087872 6.4092793 -7.4407964 3.2689934 10.158305 -4.0893855 -15.950253 -6.2249227 5.1702375 -5.032174 -18.907286 13.846829 -0.0054101683 4.8418875 9.609408 5.7019677 3.2976127 -3.6760285 -11.671082 -6.3214226 11.625002 -5.6079698 -0.40925467 -1.5462239 -0.16187148 -16.119173 5.0650296 9.722869 -1.654515 4.127773 2.6443849 -4.2568884 13.157478 7.1224794 -1.6421607 15.0299225 1.8294069 -0.099769875 7.2496276 0.8455982 -3.4160352 8.267613 4.3448977 -2.9007962 4.677348 -13.311454 -10.116129 1.557761 -16.592318 -3.2443142 12.463087 -5.5489707 4.0526977 -9.72713 13.386397 21.808598 3.386372 -8.988517 -2.4411635 1.6559492 -2.3299422 -0.6263685 0.8512901 -5.9032807 -1.3303379 -9.738646 -10.680133 0.44893312 -1.092284 -8.357087 7.5967474 0.51823837 -6.6222024 -0.8380058 6.2958326 10.454218 5.6204424 -3.4847286 -4.9367023 -0.74651164 5.2491817 -7.8843493 4.6710854 -10.69091 1.2442166 -13.101366 -11.999085 5.6003757 -8.978125 3.769947 3.0792587 2.2332811 2.8068898 5.069922 7.756603 -6.7055326 3.7378912 22.606544 16.604542 -7.34441 7.8673735 10.225501 3.5972981 -5.0955667 -24.429419 -12.944055 -12.249402 15.211625 13.613438 -9.05715 6.860936 -0.71042824 13.618218 -1.2838533 4.63673 3.283746 16.965689 -7.391453 2.082837 -14.399978 7.4816027 -2.7437446 3.2568552 15.028823	Scutianthraquinone A is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a dihydroxyanthraquinone, a methyl ester and a ring assembly.
11790	-2.6915958 5.3184257 -2.5014217 -1.9929667 0.769652 -7.783781 -8.851491 4.6363893 -4.599793 2.628183 6.176781 -6.086766 -0.13344976 9.695726 5.507756 -3.1635897 3.7855716 1.1644295 -9.873559 4.216279 -5.660631 -1.061477 0.8111452 -5.116986 2.557333 -1.3945383 -3.1291451 6.65949 -2.894683 -4.30781 -3.0310042 -1.7169197 4.250046 1.92537 -1.4164361 4.9114933 3.0103812 1.6996075 0.8490324 -0.14877565 -2.2583034 3.0210934 1.7541213 -5.1302977 -1.0328186 -2.3501375 9.709558 -4.3532834 -0.3018305 3.160681 7.0972652 0.543387 3.2263718 3.6766334 -3.7820654 -1.3578 -5.027959 -6.9066515 -6.085822 0.30605367 -1.2452159 0.13958931 -1.7630674 0.45678324 -0.8762635 3.280609 -1.7214425 1.1873258 -1.5795379 3.4144313 0.64872146 1.3487155 -1.0532739 1.294245 -1.9827111 -1.7350599 -4.1945424 8.973766 5.815122 8.07128 2.4857645 -4.125928 2.746053 -0.4638017 -2.7573912 -0.71598935 2.1717646 -3.4621277 7.7498918 -2.4345942 -1.2067529 -9.582482 -0.7683178 -0.049473688 1.4490376 0.57022846 -1.2708527 0.06829186 -7.2546043 -0.04880163 -5.2648 -4.128984 -4.812671 -2.7943544 4.689985 1.1405118 1.7711849 -5.2651362 3.2220266 -0.7638478 -3.2177055 -4.3140087 -4.7803116 -1.8374131 8.323593 -4.553568 3.1539283 -0.015850686 2.3238115 6.8305955 1.8628099 -0.7631243 -5.8460803 -2.0522025 9.850085 -6.500305 2.6649628 6.5459714 -0.62397933 0.32659397 5.670213 1.7023586 -7.1920547 1.2061266 8.115695 4.5960684 -4.3496065 -7.5960455 -1.9793348 6.649448 -2.2029436 -1.4380128 -0.51765597 6.5222692 11.971707 -4.3262467 -0.094943054 0.46877113 -6.850965 0.30583248 12.094083 -6.74543 -14.069514 2.5711362 -3.5533576 0.23201483 2.7569141 -0.96946275 -0.19967483 -9.759699 -0.04865853 -0.4203282 -3.8266149 -3.848978 8.439804 -2.6123219 10.449915 3.9706104 -3.1081307 -4.828966 -0.7955437 -0.8332244 6.873455 -1.4984086 4.176362 -3.7780142 4.8141265 -2.0198112 -6.4707556 0.45388207 9.03443 -1.2884828 -6.542823 -1.7211103 3.3348925 0.9316755 -8.5595045 4.072159 -2.27832 -0.49667668 8.257292 -4.087588 -1.2452543 -2.153031 -7.279762 -3.0344489 4.3085704 0.22979692 -3.3684075 -1.8162968 1.166147 -11.853175 1.096291 2.7959516 0.14676812 2.0304017 0.9523531 -2.7356024 7.5886106 2.6762652 -1.8542085 8.828927 1.6616045 2.5459607 5.396357 2.3677254 -2.784732 4.923014 -2.330798 -4.292875 2.116264 -10.941869 -6.5937266 -6.221922 -7.3461585 0.85859317 9.233007 -3.4456592 2.5142035 -4.877188 3.0747926 10.708191 4.6845818 -1.7291436 -4.706133 -1.4853861 -3.032995 0.8518853 1.3420633 -1.8201653 0.48357475 -7.773658 -6.1905665 0.09297778 -0.8130648 -2.9026175 5.246635 -0.28325415 -6.6218863 2.8744192 1.925433 6.8949943 6.2503667 -2.0882664 -5.3010216 0.3659864 5.0104675 -4.4107966 1.1528603 -9.202119 -0.9193824 -2.5860193 -7.0286207 5.9770226 -8.3773155 -1.578491 -4.256731 0.6041355 0.63991565 6.757429 4.6778283 -3.263071 1.0158373 10.436949 12.047811 -3.8269067 4.4949875 6.837799 0.59052616 -1.3200009 -8.538489 -9.456386 -5.438579 8.970349 3.6172159 -2.969988 5.519655 -0.9764254 6.302885 0.5384098 1.1782608 1.8088303 6.9762764 -3.27097 3.5272694 -2.9347727 1.424848 -0.18781745 0.21240169 4.5577383	Alpha-naphthoflavone is an extended flavonoid resulting from the formal fusion of a benzene ring with the h side of flavone. A synthetic compound, it is an inhibitor of aromatase (EC 1.14.14.14). It has a role as an EC 1.14.14.14 (aromatase) inhibitor, an aryl hydrocarbon receptor antagonist and an aryl hydrocarbon receptor agonist. It is an organic heterotricyclic compound, an extended flavonoid and a naphtho-gamma-pyrone.
16759310	3.158481 7.841574 1.6075116 -7.7422285 -0.5027857 -5.3584023 -5.657926 3.6714149 -10.303793 7.9436975 11.997823 -7.17468 5.3911896 -1.3525299 1.2195417 -5.3884745 5.1554914 6.1516256 -12.442994 2.5436463 -2.4128845 -3.570143 0.18564786 -12.70297 -4.573571 7.306972 3.6752713 11.714022 -6.5499997 -8.350585 -0.8084569 -6.8146796 -2.7777905 6.8381896 12.373921 9.023871 -0.8969802 12.853304 -0.25793195 8.863794 0.43554932 -10.210466 -1.7729697 -2.0606256 -11.261186 3.2276177 -0.6282758 2.5058107 -3.7179587 5.784832 9.038472 6.554231 8.523119 7.800413 3.662244 -6.6676407 -0.15267509 0.5913458 1.3502276 -5.252431 0.6347472 -10.466743 0.7264596 13.417646 3.2143557 1.1800202 2.3798108 -0.6217143 5.2213864 -8.685146 4.2075186 -1.256244 -5.794866 2.8355448 -1.6814659 2.2964504 -3.3201015 7.8242936 4.6783953 2.789869 -5.93578 -1.5082884 1.5957092 11.939712 3.1555607 -1.2124255 -1.964158 1.1274732 12.054735 -9.209192 2.1303313 5.322231 8.806261 -0.6712073 -1.5353612 -1.4675363 0.23767221 -0.06774978 2.3134801 5.018393 4.3963604 2.643643 -6.446041 -1.4954345 -8.703266 6.354204 -0.9221997 0.48890692 4.851992 9.588431 -6.393157 2.2023976 -12.527812 -4.657299 -1.1631283 1.5776513 -6.6348057 8.407818 5.695792 11.172213 14.692327 0.8128372 1.818346 0.12088318 8.974519 -19.677103 10.053157 14.212548 -4.3208346 12.057447 12.370574 -8.379002 -5.1648126 3.8872998 9.073209 -4.8839545 3.1467361 0.39917457 15.579732 4.488136 -3.6224394 0.24885657 3.2214534 6.582112 10.455497 -18.400955 -5.0789523 11.545971 -9.878132 -0.026969716 0.102452695 -2.4540334 -10.454891 3.4532452 -3.7157118 1.8575735 3.2633939 10.231311 17.075624 -4.3057933 -14.174198 5.356768 -3.091536 -6.6503468 10.846828 -0.37634927 4.248923 11.845202 -5.9935837 6.569101 0.8526104 7.8389673 -0.2616159 4.010803 -0.5042657 1.7468619 14.489171 4.7438655 -10.478623 -8.506901 2.3548687 1.8102872 -5.600362 1.7966466 9.692968 4.3041778 -4.593356 -1.3157941 4.488295 8.489823 3.4233894 13.127479 0.2785332 -2.1249757 1.3187643 5.2963924 6.86409 6.21383 6.837933 2.0528798 -3.1698496 0.7942068 3.3211932 2.2510924 1.724237 -6.8562384 1.6562487 -3.1467109 3.018337 -0.9133435 -4.3229136 3.260674 8.038242 -11.289498 5.668419 -3.8913183 -2.5262861 -7.622214 7.7784925 -4.224598 -4.0307665 12.334304 -8.097914 5.5378013 -18.87682 5.7229557 -7.9456134 0.3839775 -6.117692 5.826065 4.0459456 1.6186816 -4.0907474 -7.1724586 2.8006327 1.4372593 11.979497 -2.3956594 -7.7893286 -4.85339 -1.6386865 -1.025847 2.0686035 -2.0571997 0.60626173 3.4069788 -0.47454578 -0.7694963 -5.4464417 13.028829 11.457218 0.97967505 -1.6537101 2.0279455 3.063056 -6.076057 12.101476 -4.3106246 -9.150198 -7.3943715 4.9774685 -7.484368 -4.568662 -4.387187 3.1900663 1.9887348 7.088392 -4.4577055 10.471287 -4.1013412 -6.4026093 -1.8376088 2.238814 4.0973673 -1.1249433 12.632467 -2.7783074 0.6085593 7.498148 -5.515771 -8.75432 6.3097177 -2.9732237 0.788785 9.299823 7.8381667 1.8691154 -4.3583903 8.501509 7.2400193 8.6084175 0.86823624 6.2427363 -0.34697986 4.490783 -3.9824479 4.813475 1.4238409 3.1185935 3.394494	N-arachidonoyl-gamma-aminobutyric acid is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of arachidonic acid. It has a role as a mammalian metabolite. It is a fatty amide and a N-acyl-gamma-aminobutyric acid. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-gamma-aminobutyrate.
71768174	5.026833 7.8835387 3.6600516 -13.11063 2.8382294 -6.0804543 -5.939698 9.866179 -10.629201 8.555297 10.759889 -11.869789 5.2548466 -6.0766315 -1.9088624 -8.465283 1.1199924 10.89845 -15.810421 -1.0102689 -7.216995 -5.7950025 0.5804764 -22.631031 -4.893516 13.140038 2.9262369 16.416586 -10.902141 -10.635081 0.9512814 -9.281355 -2.1406484 10.4259815 13.830623 10.589704 -6.8108983 23.809668 -3.524715 13.050425 -2.4894664 -15.747832 -1.2167517 -4.1562414 -17.346321 1.3279837 -3.861337 5.4922214 -2.7274966 10.43758 12.472524 7.052016 11.336686 9.859442 6.912932 -13.057076 2.062649 -2.0294318 2.0231333 -6.2535205 -2.3317919 -16.816298 0.8540506 20.933022 10.2222595 1.375132 -0.28398734 -2.9686973 7.2994123 -5.3481255 1.0236067 -3.2209854 -8.8367815 9.410636 -3.6001813 1.8193876 -2.937821 10.741359 4.05622 2.2311194 -11.937919 -2.6681814 0.8815083 13.3056135 3.7018204 -0.39150155 3.1090546 4.5316353 21.201315 -12.177859 4.5944834 11.500162 11.867895 -1.168928 0.3896261 -3.2634358 2.9572904 -0.8962765 9.17751 11.961884 8.1977825 7.7254653 -8.65613 -0.9667785 -15.157649 9.702381 2.6309593 0.49498594 7.0876994 16.546116 -9.343502 8.836994 -16.421259 -3.3465054 0.65600646 -0.095753 -4.567812 8.094647 9.284608 17.408493 20.959322 4.6334295 -6.592409 -0.66630936 8.3601675 -28.251389 12.976482 19.002111 0.4481697 14.595434 20.91375 -13.579338 -6.5605545 7.6759953 12.299305 -5.2518325 6.585855 4.47317 23.416454 2.0555418 -10.468765 2.3845105 1.2160265 8.969127 17.265026 -27.667763 -8.432825 18.257782 -16.083494 1.6688777 3.5224888 -1.0514642 -11.919347 5.5823216 -8.926569 5.5081735 9.327368 17.432238 26.476257 -3.451521 -20.08915 5.0244017 -9.390884 -12.559855 14.956776 1.0493001 8.166265 17.813103 -9.909744 12.542937 6.666438 14.529081 -2.5280726 3.3755696 -3.6047711 -0.8679554 22.940353 8.633725 -21.174519 -20.597527 3.2278986 2.8711262 -7.8518596 2.7020009 13.166525 8.598662 -4.4772587 0.6793623 7.912851 14.938822 3.2990096 22.69299 -4.167592 -1.4411738 -0.1611901 3.196855 4.261546 11.949163 9.637238 3.698928 -10.925525 -1.3653044 6.0570827 5.8678493 1.8247133 -13.308219 1.5776954 0.10082024 1.104784 1.3038682 -8.55972 0.25408584 10.553097 -17.818378 3.1310134 -3.227977 -10.672645 -5.492933 14.437566 -5.5422807 -5.4280457 14.133056 -10.859636 8.6222315 -31.279703 5.6699433 -9.142737 0.82373923 -10.427989 11.176787 1.4495267 2.9512885 -9.07778 -9.743858 2.017178 2.2727664 19.828426 -1.1678339 -7.8803883 -0.8347944 -1.6908644 -3.8914495 5.77208 -4.257823 3.846414 6.209264 4.1290593 -3.8765638 -7.4825444 16.120327 12.676744 -1.9887757 -1.4359444 2.9775786 2.4968023 -6.6317263 13.513341 -12.006895 -11.894303 -9.314661 4.105357 -11.109364 -3.837747 -7.7467237 9.661543 0.64992553 2.8748531 -9.256416 13.866509 -5.988587 -9.757188 -6.50749 3.7811286 5.0890365 0.3566766 18.958538 -7.0672693 -5.7516365 12.654587 -7.953146 -10.877584 1.6249716 -5.872486 -3.765737 15.151052 9.18192 3.3369126 -3.8101263 12.143389 11.045437 14.505907 4.250679 9.570305 0.6997187 7.6037745 -10.160397 10.707098 0.8293716 6.165067 8.166561	N,O-dioleoylethanolamine is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of oleoyl ethanolamide. It is a fatty acid ester, a fatty amide and a N,O-diacylethanolamine. It derives from an ethanolamine and an oleic acid.
56955917	-4.9139557 8.020422 -11.606492 1.6903976 -6.8713384 -5.2661953 -2.6848884 0.21909554 -1.6549506 2.6929677 -1.885013 -14.687878 -1.7561381 9.006548 -6.580763 -1.3108493 1.2427337 3.4618495 -15.217116 1.4369435 -12.846418 -8.316506 -5.240768 -9.141616 -8.703373 6.160319 -0.10681498 12.717939 -6.3524547 -7.3580494 1.6072206 -7.0418596 1.6376708 11.959032 14.264702 5.311742 -7.7652326 0.068537235 -10.872104 2.9886684 3.32066 -2.6429904 -4.9835143 -5.5713515 -11.829015 -9.196091 2.005439 6.7050967 4.9479537 8.464082 7.1495423 -1.1860887 6.9355454 7.2055626 1.5156598 -2.4466407 3.6307228 -2.36337 -2.531858 -2.9349291 -2.4880457 -5.351956 2.3635128 13.829988 -2.7420356 -0.30001828 11.247975 13.516279 1.5803785 -4.0823045 -2.0803785 7.6097145 -12.6008625 -6.371975 4.3780403 -8.014946 -10.162016 14.966482 10.142915 11.883748 -2.239492 -4.186917 2.9328904 15.531098 3.1566398 -3.938562 6.8929353 -1.2531879 20.77033 -12.461439 -1.69193 -0.75298446 1.2117599 1.0988704 -9.000988 12.168475 0.12827778 4.0247817 0.03107676 2.1118786 -0.11378455 -6.3395305 -13.398753 -0.47266197 10.298939 2.5040214 -0.65636826 -2.0676374 -3.589851 15.283312 -9.196636 -7.36701 -12.584482 -3.2906415 9.81924 -2.953307 3.0967622 1.3266754 9.815432 13.159356 7.539276 1.3206565 -14.030223 -3.1872168 10.516125 -18.50633 22.415716 9.330735 0.3720448 14.67679 17.79504 -10.141089 -12.78922 7.882911 19.312122 0.0719239 9.608455 6.5182943 14.202362 11.074961 -6.5913095 -6.272724 -3.4986918 12.729663 12.75695 -7.9000745 -5.9604993 10.912996 -10.454732 -4.025467 -0.5708253 -3.0924933 -26.684784 5.1793714 -0.7507384 -9.140761 15.240512 5.889509 9.588652 -10.807687 -7.752824 6.3147273 -17.780916 -8.342921 4.5237985 -4.222921 14.394838 12.138769 -7.847038 -6.945342 -4.104546 14.375605 4.603742 -2.1550655 -4.950744 -9.384998 7.097975 16.998081 -8.414811 -3.4279401 -0.5353458 1.872567 -7.1029997 -5.2031417 10.889863 -6.052685 -0.82845235 9.970255 11.606779 5.0167937 7.333988 15.128384 4.268412 -4.4575176 -2.7355604 2.6226497 5.1522117 4.834817 2.0544968 2.716975 -1.9814682 -9.004006 7.6473923 14.798142 1.4953357 3.0825002 3.113218 -8.607445 1.2142065 0.6905356 6.4166365 -0.8078612 4.501267 -4.9833627 5.6784115 4.891063 1.7564707 -1.1885169 -3.6448095 -2.3802094 3.2753181 -13.587708 -6.7037997 -0.43721205 -19.538406 -6.8778863 -2.0622337 -4.6754313 -7.3915806 1.4063072 1.2384794 4.6949115 1.7174972 -3.3485377 3.979264 -3.2685463 10.4578905 -0.027139828 3.3392956 -3.826277 -2.9027984 -8.687234 -2.2424634 0.5706598 2.1903548 -3.060521 3.747582 -1.0710591 -1.6506077 -0.9953831 16.907482 4.8223305 -5.761631 8.480513 -5.1581044 3.725035 10.589529 -9.378928 -3.720912 -0.21357256 -3.445667 -6.162563 -14.363794 1.3740548 -6.0648174 2.7734947 2.6383095 -1.9187232 9.759583 2.7293978 0.85842925 -10.8849745 -4.9535074 6.422371 6.7680807 -2.2255003 4.465491 1.5041174 0.32327038 -11.147271 -20.480932 -3.696852 -7.2186766 8.37681 14.897186 -6.985278 -9.641741 1.9452459 16.294676 4.1121874 2.8990405 -4.8097296 17.843693 -8.08292 -2.1714163 -14.443111 5.224191 -5.6440725 -2.8161159 6.0779533	Emericellamide F is an emericellamide derived from N-[(3S,4S)-3-hydroxy-4-methyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
8071	-0.7171055 0.4682525 0.0031843036 -0.96492505 0.13482128 0.19972926 -0.9923383 -1.1978374 0.29807347 0.1798315 1.6244364 -1.5456884 -0.5578333 2.645731 0.2095774 -0.5871235 0.7964094 -0.406549 -2.5697083 1.7580701 -0.4433061 -0.63136315 -0.3814912 -1.5220141 -1.9516693 -0.22023179 -0.7574197 3.0282233 -0.57979274 -0.6539991 1.1532481 -0.1318035 -0.3815412 2.140299 1.5491531 0.71844625 -0.9846307 3.1377225 -1.2401402 -1.0868233 -0.41176912 0.67994815 -0.6888118 -1.8130167 -0.06479511 -1.909826 0.54049957 -1.219909 1.1327298 1.7979581 1.4542707 -1.473726 0.96900797 0.18981132 0.16949174 0.27110976 0.44856015 -0.5238636 -0.98183733 -1.8489728 -0.74416906 -1.3550323 0.043521017 2.7198393 0.9146894 -0.86871403 0.29830277 -1.5483282 0.7272021 0.9919046 -0.7585021 0.05635067 -0.86327267 0.8667495 -0.50637835 0.34073952 -1.654897 2.802761 0.044247217 1.5260446 -1.31153 -0.7197665 -0.61118484 -0.1783602 0.38037866 -0.79719335 -0.8432033 0.35637435 4.466017 -0.7365827 -1.6883769 1.0221949 1.3283719 -0.04395561 -0.17254852 0.4368893 0.6562883 -0.390275 2.0322802 0.63080215 1.2131104 -0.42065462 -0.40841782 -0.73639476 -1.2619417 1.3201433 1.1510801 -2.9026036 -0.36022115 3.0870028 -1.2976038 -0.4899649 -2.6442957 0.36502802 1.2897737 0.1068689 0.3878482 0.82378864 -0.10072382 0.3414178 1.5533863 0.7836133 -1.283813 0.54361576 0.75601447 -4.3459764 3.0982046 -0.14796169 -0.70405793 2.0516672 2.10947 -1.4737306 -1.5622863 3.0100057 1.4124222 1.7050227 0.57219803 1.589905 2.9792957 1.5711471 -2.0907009 1.0327597 -2.1844578 -0.9010189 1.8204161 -3.2834396 -1.0761675 2.5505593 -1.3388275 0.9895905 0.5684415 0.7975292 -0.5886851 0.68292165 -1.1803513 1.7046168 1.522733 1.6228395 3.4162502 -1.3348804 -3.0671341 -0.78367645 -1.8884469 -0.93112856 2.3589382 -0.67636627 2.7771773 2.419928 -2.4815981 1.7721148 3.5238228 2.3687856 0.9340948 -0.17487532 -0.2743423 -1.259011 2.3790267 1.9636791 -1.5547895 -2.1006892 -0.40844595 0.792953 -0.5510244 -0.69498104 1.1662335 0.048306108 -0.63475966 1.6226877 0.14804521 0.84438777 0.015738547 0.9976119 0.3911174 -0.07109544 0.5879093 -0.8718702 -0.0007802546 0.19456363 1.0423511 0.71472764 -1.4147449 1.0092189 0.57260025 1.8488328 0.30879954 -0.4711546 -0.8760674 1.360353 -0.9246438 1.4653828 -1.685791 -1.637536 -0.09668212 -1.8435601 -0.1566786 0.86240804 -0.965294 1.2503392 0.5547234 0.58069766 0.8651513 -0.16670744 -1.0202667 0.81344956 -2.3855424 -0.89740694 0.4624326 0.30478638 0.023756515 -0.3480208 0.7470058 1.6818473 -1.1555611 -1.6698563 0.15009838 0.7457066 1.1983658 0.13150188 -1.8139954 0.16595711 0.8858522 1.1973989 0.9096199 -0.6315552 0.6295984 -0.32228693 0.9262584 -0.22794971 -0.055476263 -0.14765617 -0.64441806 -0.29193926 1.8886828 -0.5142917 -0.3445552 -0.32996234 -0.14819041 -2.0063052 -0.01641005 -0.5607573 -0.15800923 -0.73275304 -0.88703656 -0.28978503 2.5147204 -0.4482622 -0.9383148 -0.060580317 -0.43412685 -0.53973335 -0.39750427 -1.4338098 1.4271016 -0.33548853 2.6603615 0.6230453 -0.3123188 -1.8650156 0.7395604 0.14993909 -1.1132807 -0.7602844 -2.63173 0.38525087 2.1899433 -0.2541527 1.6084933 0.0038969517 0.7177274 -0.2489734 0.75079966 0.28453812 2.8058872 -1.5025506 1.7022406 -1.818742 -1.2193735 0.35279652 0.4497922 2.4979815	1,2-dimethoxyethane is a diether that is the 1,2-dimethyl ether of ethane-1,2-diol. It has a role as a non-polar solvent. It derives from an ethylene glycol.
46906050	1.008593 7.87058 2.6156814 -0.8179069 -0.35296476 -11.869227 -0.09648922 1.6619521 5.713406 2.5083025 1.8829316 -3.2215834 -5.2081947 4.119358 1.3963101 -1.5219798 1.7489473 -2.6433923 -13.278631 5.776836 -5.7953334 -8.943456 -6.934508 -3.2199757 -6.4590664 2.829598 0.85506773 3.4905853 -0.43102854 -3.9938273 0.3285992 -1.9156435 1.0037401 4.9853597 9.730656 1.4782692 -1.2746658 5.539036 -0.4547341 0.16651139 -7.477527 1.2274094 -1.5992293 -1.5333261 -3.4205995 1.4323202 1.3578354 2.4091325 -2.523937 7.7270665 6.5901756 -1.6157782 5.648131 0.950795 7.966176 -0.32634646 -1.151732 3.952681 -3.4333966 -2.121459 3.2398734 -5.232776 2.0402517 4.517304 -1.4155942 -0.10030511 3.7593436 1.711638 0.44142422 -3.7469127 0.79611593 3.850464 -5.453578 1.4816672 -0.022786587 -1.8394997 -8.387125 5.356934 0.47679156 1.6069198 -3.7983046 -5.4429636 -2.2527924 0.028269202 1.4835646 -1.6547129 7.382289 2.9595666 5.435315 -1.216839 -0.91022754 -1.7051815 0.21052623 -0.34630662 -2.0448804 0.53035563 6.560575 0.7903541 1.2241898 -0.9016928 6.1345196 0.8790511 -7.045632 -1.4864002 3.1920605 0.04456234 -0.5256613 1.9036433 2.3973994 2.607478 -5.1047583 0.3238446 1.3817352 -0.56515753 9.031219 -2.8599925 -3.471218 0.49936056 6.3704767 3.0004883 6.237575 0.86987853 -10.266941 -1.6569667 3.0381098 -9.3414345 8.290028 7.0271935 -5.5228195 4.993128 0.9390607 2.5293777 -6.589259 6.7927213 11.901836 1.1510124 4.772948 -1.7445037 9.181942 5.763947 -2.247874 -0.5936929 1.4944416 3.3206205 11.25686 -5.15844 -2.2319596 9.161832 -6.001336 0.68296933 5.336761 2.6782243 -7.172497 0.085830145 0.68822116 3.615591 10.15368 6.606333 8.9169655 -2.8773882 -7.82303 2.0325384 -5.2186275 -1.5528041 3.30115 -2.7241127 13.340277 2.1112592 -6.3171616 0.36913806 4.6559987 6.7250204 4.3268814 -2.4715352 -2.0169938 0.44217673 8.415631 6.6629252 1.3032774 -0.7802807 -5.522218 0.62124234 -6.0164156 -0.6925034 0.59719074 -1.99331 3.247236 -3.3120515 3.0532207 0.5565081 3.3227034 5.6681147 1.5784544 2.7434027 -1.1774812 3.5429173 2.8949797 1.0820082 -1.3434685 -0.29028028 -2.0311685 -0.7063993 4.583236 7.1252975 3.8109386 0.92425746 -0.4842989 0.17389221 2.3824177 4.89174 2.0915415 -0.95529103 -3.9634497 -0.62149316 -3.3482478 3.037655 -0.5560165 1.9633373 5.757117 -2.3037243 -1.6898198 -2.3307645 -0.81156206 5.897285 -3.8569374 -6.900313 -3.551614 0.87774825 0.6024076 1.0683297 0.111117855 3.1512153 1.0180337 1.428725 0.08316875 -1.6917475 6.9948673 -1.1148716 -5.1709423 -3.6976721 -1.1314929 -1.2368435 -1.4753631 -1.970562 7.8387504 1.1751189 -0.34096575 -1.9651666 0.11901574 -0.8459176 2.9637513 1.604365 -2.272468 3.2793224 3.4449453 4.36584 0.3919633 -8.293221 -3.0873537 2.1958344 -2.1310241 -1.8661727 2.4900112 -0.1428611 2.4527276 -2.1569235 3.034137 0.65667605 4.6348267 -1.815094 0.78643966 2.00072 0.8719782 -2.0112362 9.072089 9.47758 0.44120136 -6.319184 3.0912516 3.7708864 2.725898 -2.847321 -1.050652 -0.16036528 6.181711 -4.8326125 -3.189918 -2.6147413 5.22256 1.6300831 3.3501966 -2.618353 8.974166 -2.9117427 1.6148515 -6.877185 -2.7861845 -0.7361163 4.8525143 3.4417088	D-glycero-alpha-D-manno-heptose 7-phosphate(2-) is the dianion obtained by removal of two protons from the phosphate group of D-glycero-alpha-D-manno-heptose 7-phosphate. It is a conjugate base of a D-glycero-alpha-D-manno-heptose 7-phosphate.
10643491	-2.2496495 1.124757 -3.9583354 -4.7200766 -3.5696077 -7.448592 -5.1302776 4.0429835 0.047755167 3.6344147 9.147127 -9.301638 2.3693635 13.750688 8.572804 -3.009302 8.592026 -1.8894098 -16.113781 -0.7299614 -2.2260022 -8.8032465 -1.313344 -9.058248 1.3356366 -3.952474 1.9214544 13.961087 -4.2520494 -2.420477 -2.1615646 -1.1621188 5.2575846 1.4772098 3.8014627 5.6259704 1.2811253 2.7554052 2.395584 -3.107097 3.6178164 -0.8695104 -1.7394676 -11.437785 0.28362918 -0.13994902 7.4360843 -3.691155 3.348145 9.294145 6.8541265 -1.9527184 6.1437545 9.621863 0.9805068 2.0437539 -8.397236 -6.7796617 -4.3287168 -4.5602474 -0.049840838 -3.776937 -0.83613026 5.4020324 -3.9765198 1.1986833 3.3745792 1.5859413 1.6250901 5.305764 5.7778854 -2.0899413 -5.6926866 1.0592016 -3.070923 -4.146331 -8.405653 10.58521 9.977298 3.7619116 -2.1860795 -5.012923 -2.0520053 1.402046 1.8244855 -0.4756759 -0.39690635 -3.7647002 8.907943 -2.7212524 -1.9223297 -5.0390825 3.2749891 -0.6822431 1.4888399 1.6866878 3.7965481 0.4951823 -3.6433 -1.4907928 1.2334193 -8.58012 -10.990417 -3.6812763 3.7958531 3.4390512 0.47858715 -2.2659914 4.225695 -2.9413223 -5.183372 -0.1892541 -6.787187 -1.6019577 4.874014 -7.598157 -0.6545543 -0.42217377 5.3405733 13.067682 6.451248 1.5846288 0.1957379 -1.6995704 7.175237 -10.434979 7.1959634 7.033598 -5.438554 5.2799315 5.2299275 1.5579836 -12.326753 4.2004156 14.141492 4.1574545 -2.9751322 -1.5019109 11.356376 12.522042 -7.0818076 -4.3121195 -3.8076909 9.800882 10.537407 -14.010802 -1.1340386 0.18241099 -11.380145 0.4693426 4.4408393 -2.4206917 -20.03717 5.5837326 -1.3320138 0.7158685 7.7262416 6.236476 5.2806478 -9.92289 -7.9595795 3.0981572 -1.1540537 -8.860819 8.559206 -3.74631 9.405881 8.229028 -4.7271 -3.9907107 1.1477926 7.867416 5.8912024 -0.026974365 -2.366433 -1.4095995 8.384923 4.8612576 -5.273915 1.1987348 4.611678 -2.8292556 -11.430562 -4.323233 6.403447 -2.1717644 -7.623779 3.6184146 0.57289606 1.5634142 5.6677704 4.093873 2.3528695 0.23784457 -4.383236 0.42593038 6.2591157 -2.7927585 -1.6080351 0.07625487 2.0639563 -8.091799 3.3163807 4.773102 -2.6582594 -1.1016388 1.577595 -5.196905 5.456193 0.7651423 -5.6244555 7.0494704 0.55276585 -3.8629522 5.1898103 1.4449719 2.2972906 3.3235807 -0.048158154 -3.1933136 0.52690446 -3.151263 -7.220381 0.6804918 -8.920939 1.1163206 6.069016 -2.4313571 2.452547 -4.3160305 4.7298393 7.6334143 1.2038581 -3.5260115 -2.3413215 -0.22740084 -1.760283 -2.1288028 -2.2171307 -6.079999 1.4742498 -3.4470289 -4.480169 -2.1477635 1.0249527 1.0886613 3.7734087 0.89329034 -3.7482803 4.1079335 1.7212832 5.124227 3.043777 1.013704 -3.7762387 -4.1134124 4.3355026 -7.9987936 1.5434905 -6.8776674 -0.5439169 -9.627511 -6.716416 5.3509235 -8.5505905 5.0965767 1.0438626 4.1105337 2.9736416 4.8827114 3.550685 -4.300467 1.4125941 13.600748 8.325997 -0.5435542 3.7780547 7.548818 3.4979544 -1.5120169 -14.313888 -0.77832884 -8.857316 4.6068053 6.5893273 -6.645096 2.8726938 0.81827104 11.42704 4.3146605 4.8234344 2.4147496 9.382785 -0.62126714 0.5137755 -6.7357845 2.7578242 -0.27777106 3.2333145 2.4288604	1,3,7-trihydroxy-2,4-diisoprenylxanthone is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 7, an oxo group at position 9 and prenyl groups at positions 2 and 4. It has been isolated from the stems of Cratoxylum cochinchinense It has a role as a metabolite and a plant metabolite. It is a member of xanthones and a member of phenols.
129626642	6.7189746 11.914724 4.516035 -9.027863 -4.972663 -11.597779 -9.025654 2.3061683 -14.353931 10.707861 19.270445 -8.8426 6.983019 3.0693903 1.96461 -7.6532726 3.958653 6.2958536 -16.552555 5.6698837 -6.2456517 -6.091828 -4.5176687 -11.5312395 -7.7355976 7.462134 7.636293 14.192106 -5.5920353 -10.454167 -2.7213209 -9.746596 -5.8477316 7.3948855 18.308783 9.191962 0.33721107 7.678364 1.96144 8.903146 1.2230577 -11.799237 -0.4231704 1.0804151 -9.775767 6.7659864 0.8167571 1.3369066 -6.7912006 2.9435146 14.023803 6.9236426 7.8943014 8.248852 2.4824119 -4.8081293 -0.57205176 1.0731078 -0.011463106 -5.6172757 0.82898796 -9.683447 -1.404727 12.2684355 0.47020638 2.5294518 5.1457644 -0.2945782 5.516677 -12.60166 8.984238 1.4587473 -7.3153286 -2.069963 -4.9407434 4.0957227 -7.771317 7.26279 2.567705 6.154159 -5.500059 0.21302077 2.3453147 13.3721285 3.2146993 -3.166968 -3.7754998 0.8749839 8.963289 -4.6256194 3.0002856 3.5784788 7.656004 -1.623487 -5.7986417 2.8579218 -1.8965778 0.95472753 -3.4141607 2.737866 6.6849556 0.7852307 -7.304849 -3.6817837 -7.782034 4.598121 -2.7983124 1.8463123 3.9751956 7.143139 -5.6792316 -3.9499984 -14.836693 -6.4161634 -0.47012025 1.7134973 -9.237051 8.252548 8.956359 11.02492 16.372993 -2.286315 4.260527 1.6254438 10.407097 -20.864 13.782753 16.564901 -5.791727 9.07369 12.360873 -5.9809504 -6.8239446 3.6713033 9.517698 -6.8325286 2.688629 -1.623557 16.170475 4.2951813 -1.2861513 -0.08231821 7.2420025 9.704527 12.611079 -17.256111 -2.7335348 10.926786 -7.0957136 -2.4445853 -3.4800315 -1.3206767 -14.290773 2.2756326 2.0785844 -2.2760544 -1.3268002 10.0583935 14.71052 -3.276089 -13.799685 10.774525 1.0384744 -8.098691 10.645748 -3.4045775 4.5830364 12.073656 -4.526958 7.140612 -3.6003134 11.264476 -1.1656598 2.8611925 -1.1635056 3.1091394 16.50443 4.1413336 -4.9462104 -8.350037 5.538068 3.5695465 -8.887441 -0.29289937 7.28122 2.0949912 -8.580424 -1.958916 5.009601 8.7197895 6.4151855 15.807227 2.03049 -5.9807563 1.3242848 8.715543 8.458405 3.376151 8.1203785 1.612512 1.0083535 3.3174944 2.3649323 -0.1793153 3.8131695 -5.0179286 2.48289 -7.8071456 7.0712237 -3.4665868 -2.1867888 3.8248694 8.546791 -7.0874257 7.11776 -3.488587 -0.1210129 -8.993128 6.6113734 -2.969388 -2.1544995 12.241089 -6.263837 4.029096 -19.300869 5.2310424 -9.164879 -2.7983842 -7.1536407 8.324819 5.134925 5.121294 -0.6136267 -6.267971 7.4762397 -3.3197281 8.80044 -6.5279837 -8.120901 -9.912252 -1.6762154 -1.8154956 0.6604761 -7.2677426 0.9481377 5.4336863 -5.3402047 1.6434431 -7.948354 13.558754 12.041162 5.1550646 0.30571365 4.6440206 3.4699507 -7.0008974 13.431137 -3.29422 -9.113737 -6.9330335 8.233852 -7.597396 -4.289081 -5.274351 2.0397687 5.7941656 13.711834 -1.6081575 14.420638 -3.1130106 -6.0094895 -1.5718265 2.052187 5.2911 2.4845452 12.947563 2.658623 4.8277864 5.263784 -6.8511047 -9.549056 9.03872 -7.3223963 3.8630621 11.377781 9.545949 0.05993028 -2.7086854 10.246182 8.556356 11.713219 4.8504853 5.1557817 -4.648518 2.4681764 -1.6087507 -1.0949808 4.034184 5.5693364 1.4886184	(13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-) is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a conjugate base of a (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.
91859751	-3.9933631 6.277334 0.040591016 1.4493817 1.6106083 -27.69816 1.9582719 1.6497872 11.735367 5.071701 4.0653014 -7.76101 -10.81364 7.233459 9.779203 -6.6575546 1.8621206 -8.092838 -26.036043 14.139897 -12.761135 -14.713825 -8.679619 -7.011459 -7.354657 0.24625885 1.3193147 7.253115 -5.341342 -3.6420121 -2.261459 0.10393453 2.2648194 14.372546 13.644455 4.8286304 -6.471108 12.06542 0.9431862 -1.8579831 -9.806649 4.885166 1.4482883 4.974342 -6.923712 -0.48973683 3.8654249 1.5803841 -4.5407686 22.639332 6.3590593 2.5921915 13.33385 6.063392 11.219595 6.409407 -9.679197 10.691589 -5.3440676 -4.7333813 8.338965 -7.0297565 0.21178564 4.626743 -12.447328 1.4775368 5.7014847 5.414658 2.4089081 -4.8498034 4.492301 0.7598563 -7.2019467 2.8871663 -1.7963886 -10.778338 -19.879534 15.384803 5.3945637 9.399225 -4.700722 -10.241009 -5.3064303 6.174032 4.1232586 -4.50963 -0.021004237 5.4444523 9.366766 -1.9727852 -0.52353084 -2.543401 -5.9776087 6.4028163 -1.4022195 -3.7983608 15.352713 -2.8598816 -1.1204547 -0.47260225 0.92328155 0.50862217 -16.77858 2.5067391 9.864135 3.2307587 -5.628931 -2.7427218 3.1212206 3.7647595 -17.429928 5.9030895 5.811043 -4.006213 12.025761 -6.9489126 -1.7311153 7.846822 7.124138 15.040525 12.47024 3.1457067 -13.389103 -12.079778 10.692621 -16.012333 19.823648 4.5138397 -11.624377 8.871267 1.728195 1.3399166 -8.7771435 17.502651 18.774641 2.8831055 10.725738 -6.1457195 13.906692 13.020913 -10.044506 -1.9133072 3.310907 2.1772282 25.853786 -5.847509 -11.035775 16.165636 -8.950799 -0.10776466 12.018172 -2.571667 -0.93630934 -1.9914285 0.36442876 7.50199 18.090023 4.9122553 17.459776 -2.7946835 -16.097725 1.2556984 -11.878557 4.8890605 4.696279 -4.7192054 27.593824 5.773562 -14.383103 -3.988173 12.568501 11.366137 10.488885 -1.3271725 -3.556449 3.6918063 16.98163 16.139534 -3.4965105 -2.1216655 -9.69605 9.704457 -12.032045 1.0672815 3.2382495 2.2528393 3.0038583 -6.5025716 5.8836055 -0.28711563 10.082173 8.630707 8.340332 9.556025 0.29194465 1.5764079 8.777898 2.117097 -0.25959343 -0.7458357 -4.2748966 -9.216314 11.535254 16.641743 6.2011824 3.7379644 -1.5238762 2.9736342 2.2964957 12.373819 -2.4553027 -2.1073432 -8.591878 -1.9515356 -0.051500857 7.6881614 -1.4914652 -4.382023 0.62389046 -6.8946724 -7.1111207 -2.2520862 -6.5268836 10.114372 -2.7920668 -13.904077 -7.9542737 8.238066 6.255961 6.100132 0.44326884 9.623042 2.4305856 4.392561 -2.4470537 1.6616336 12.871758 0.0687623 -17.298807 -6.9292707 -3.1473703 -3.2034106 -2.7868078 0.724282 3.4983988 2.1921456 8.561631 -10.480183 -5.4781013 -4.4828963 2.7004027 6.0279956 -4.212385 6.1350803 0.6877124 7.2319593 1.6967536 -15.079792 -4.475147 3.6087914 -4.575693 -6.534255 5.542703 1.6362429 0.15642351 -9.098575 6.1249194 7.072456 7.2538724 2.6768553 1.3630016 -1.6285387 0.9321767 7.78219 18.27638 10.715904 -1.0676258 -8.547161 10.473347 2.490852 -4.2323275 -4.115328 1.5811352 5.86862 16.328783 -13.441869 0.082442865 -4.4280972 16.675306 4.9159856 12.341317 -12.300625 19.639572 -3.757276 0.92441773 -14.35273 -4.0237575 -5.1545553 13.4368725 4.3541436	HP_dp02_0007 is a heparin disaccharide that is 2-O-sulfo-alpha-L-idopyranuronic acid in which the hydroxy group at position 4 has been glycosylated by 2-N,6-O-disulfo-alpha-D-glucosamine. Sequence: GlcNS6S-IdoA2S. It is a heparin disaccharide, an amino disaccharide and an oligosaccharide sulfate.
5288217	-3.5143225 0.93376386 -3.590084 -2.8033245 -0.26022816 -6.9330883 -2.6197596 3.9413505 0.0061012655 0.20801152 6.207896 -8.734191 1.4526736 13.384716 7.821551 1.016667 6.4051104 1.3418587 -14.879592 2.9895148 -4.0800576 -6.881331 1.6344604 -5.985444 2.1135323 -0.9106369 -1.9504745 10.303717 -1.455638 -2.254337 -0.6317138 -2.4819655 5.7167416 3.9157884 1.993428 3.6119897 -0.106430635 2.3044667 1.627038 -3.7482972 -1.0984976 -2.7788727 -3.165246 -9.48764 2.1432 -1.4593266 8.39859 -3.8718088 2.9231586 6.428568 5.77821 -0.8296604 4.339694 7.6140585 -2.1729407 2.7076592 -9.539014 -3.5126169 -2.0853448 -2.7322829 -4.3481884 -0.5325805 -2.1816714 -0.5098673 0.07478732 -1.2370471 2.8213527 1.1880555 -3.4173841 6.4424133 5.978191 -2.2283075 -0.59720385 0.25027615 -3.3452506 -5.599071 -6.410314 9.794843 13.508103 6.618611 1.7332759 -5.3296247 -1.1930525 0.39980218 0.5292977 -2.167179 -0.47603482 -4.055669 10.519547 -3.758191 -0.1404316 -6.3190475 -0.57411945 -2.5428512 0.26678932 3.7627664 1.5078284 0.5768448 -4.514389 1.1485074 2.8697371 -8.21933 -10.416933 -3.260191 5.108149 1.6988972 0.008429214 -1.3655192 3.216482 -1.9922912 -5.7488256 -2.0001438 -2.676943 -1.5337532 7.069735 -2.4707613 -0.18824975 -3.3578484 5.3192134 8.983489 5.50901 -1.2582567 -7.4231734 -2.887081 9.048896 -8.133556 6.151467 4.763873 -5.3904057 4.2443156 2.5397475 -3.094905 -11.151926 -1.5400745 12.44712 7.6204505 0.40713373 -6.090286 5.830091 9.062442 -4.5431747 -1.9080262 -1.6090808 5.95622 9.761717 -5.3529124 -3.4874232 2.6242957 -8.7843685 -0.8133282 7.706884 -4.2814713 -19.65473 2.8705387 -2.5632925 1.6184292 7.1232142 0.39605695 -3.7139049 -5.437631 -0.45135626 1.6168723 -2.1661816 -2.7710598 7.891113 -4.0323534 10.459291 4.678965 -0.4647784 -6.126866 -0.98284864 3.179783 8.121235 -6.6600976 2.8387644 -1.4105192 3.767599 -0.9990692 -2.7586544 6.5079446 2.963359 -2.4958184 -7.8789797 -6.4731483 4.2745285 -4.5754466 -8.047688 4.0905185 -0.28548333 1.2625575 5.391585 0.21084249 1.2736037 1.2527883 -8.9497595 0.16768774 4.878069 -5.171734 -0.9879447 -1.3567337 3.2942064 -10.00599 5.6577525 2.4134822 0.13997388 -1.9964439 -2.8308895 -5.290615 4.344459 0.73159075 -3.276469 9.854793 1.250414 -0.019412398 5.849541 -1.2388915 0.7131198 4.056463 -0.35283378 -2.4762645 3.892393 -8.310717 -4.0997868 0.6213646 -5.811275 -2.3994024 6.556132 -7.4300385 3.9499846 -7.1626754 6.6754975 7.517296 5.6142435 -0.22253439 -3.2943861 -1.7446308 -3.425572 0.9856324 0.62913966 -3.4934332 1.4391644 -9.940525 -6.1796436 0.9982261 3.2864845 -0.6546943 3.8039014 0.17383763 -1.9799209 2.5363626 2.4006264 8.103439 5.6346474 2.7348602 -3.6170452 -1.2121643 3.857688 -8.530669 1.669202 -6.343396 0.6555114 -6.9258113 -5.0855894 1.121151 -9.625177 1.4287268 1.8058639 2.5555818 2.1923146 4.165361 5.1722527 -4.731721 1.211908 15.445005 9.260061 -2.5975676 5.355953 7.3812613 0.4674883 -3.5493944 -12.88023 -7.732907 -9.526123 4.9829893 7.413342 -7.4270415 1.8010505 -2.0152647 8.130312 2.1944985 -0.208083 1.4437897 7.8855753 -3.646177 4.113743 -4.734912 5.2513113 -0.39402723 4.597476 2.540359	(Z)-3',5'-dibromo-2',4,4',6'-tetrahydroxyaurone is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 2', 4, 4' and 6' and bromo groups at positions 3' and 5' respectively. It is a hydroxyaurone and a dibromobenzene. It derives from an aurone.
7045654	-0.5693758 0.8321381 -1.5024997 0.46276852 -0.6680121 -1.3200336 -1.0530734 0.26072475 0.433964 1.0775826 0.63473153 -1.5297954 -1.0129743 1.1832991 -0.17485279 0.1411763 0.32920048 0.74346995 -2.4039686 0.98636603 -1.7740315 -1.4742814 -2.4530895 -0.88769543 -1.1584204 0.8543712 -0.8127334 1.1961305 0.08480617 -0.58129907 1.059299 -1.2848186 1.3917928 2.6206121 2.5492876 0.101840355 -0.9135808 0.2215729 -0.66745496 -0.84240186 -1.0421063 -0.20278117 -0.1956959 0.37554878 -0.76613903 -0.7889123 1.0413531 0.7475931 -0.7043245 1.992089 1.5206208 -1.5363787 1.7469925 1.0289581 0.41189426 -0.04541834 -0.6719731 0.21494158 -1.3089997 0.16930334 0.23878796 -0.22813813 -0.4010238 1.7823726 -1.1284622 -0.8593736 1.2432944 1.9297731 0.29696998 -0.7950416 -0.4827594 1.0316685 -0.9070754 -1.1436856 0.8560696 -1.2898006 -2.3944201 1.9669482 1.4675369 1.6682966 -0.8684865 -1.5901964 0.7940206 1.9028455 -0.1055695 -0.99388343 1.4988323 -0.42095548 1.9259759 -0.8729435 0.08893648 0.123897135 -0.51503754 0.035149712 -3.1927285 0.7831999 0.027786523 -0.3356749 -0.35919988 -1.3638529 0.29347986 -1.0876441 -2.6491127 -0.5947285 4.076539 0.07927221 0.44993812 -0.9836966 -0.3827331 1.6477692 -1.0867738 -0.83313805 -0.48097047 0.1329195 3.8341498 -1.1773491 0.17633647 -0.5275351 2.6236885 1.4000574 1.334808 0.09482417 -3.1159706 -1.1010945 2.2881322 -3.195898 3.5241044 1.1570253 -0.82899535 1.2787744 0.93105936 -0.17746818 -1.988847 1.3468436 3.332963 0.60484505 2.7368286 -0.19982043 1.5740149 2.2794588 0.39253467 -1.0967615 0.7031234 2.4792187 1.5817448 0.7376376 -0.09388965 2.57694 -1.9064729 -0.67248535 0.4498789 0.9520664 -3.3410337 -0.7442666 0.3171502 -0.46153823 3.6785772 0.50597113 1.0497401 -1.5198764 -1.6312457 0.19275162 -2.499121 0.08853135 1.0873729 -1.7215204 3.0476673 1.669843 -2.0563061 -1.1730144 -0.1860912 1.0101923 1.4360719 -1.8240957 -0.50137204 -0.89466715 0.5508888 1.3977752 0.4897336 0.65256584 -1.3086803 0.34043324 -1.3022084 -1.1724939 0.9282342 -1.4368261 0.552496 -0.09182587 2.0582218 -0.37072366 1.6235886 1.5197647 -0.0285338 0.6093257 -1.8803732 1.3324178 0.36280504 -0.27520728 0.5436465 0.3900785 -0.92054796 -0.8964155 0.9355367 2.7709217 0.97105694 0.6499556 0.50796694 -0.95475763 -0.11689922 0.78411114 0.7881004 0.068002276 0.343157 -0.70995367 0.8801135 1.0566225 1.1061707 -0.14856559 -1.0992671 -0.7300315 1.1243396 -2.3175468 -0.49394566 0.27494317 -1.517998 -2.089711 -0.86855316 -1.3480824 -1.1476781 -0.06304571 -1.0337478 0.31946364 0.91571105 1.129627 0.6295275 -0.1579657 0.8468251 0.45725203 -0.04455994 -0.013849303 0.40578607 -2.1676571 -1.5196625 0.22393902 0.112595424 -1.3725605 0.4436266 0.26785502 -1.1415875 -0.3633082 2.5411634 0.4661352 -0.6409675 2.0766523 -0.19329159 1.4673676 1.2344967 -3.6355495 0.2356875 -0.027054332 -1.0265423 -0.86987233 -1.5024542 -0.2770274 -1.3698596 -0.974297 0.37999645 0.7360189 2.2045465 1.5694729 0.2407816 -0.66898423 -0.3987217 0.50697255 2.2471242 -0.79250824 1.4201516 0.04617869 -0.96022975 -0.4636839 -1.6717741 -1.4020804 -0.66889715 1.5299288 1.786379 -2.5835357 -2.2551143 0.08725714 2.5227308 0.60432255 0.20144926 -1.7680156 2.858107 -1.0341673 0.3842463 -2.63915 0.46767974 -1.3836718 0.09383327 0.8139852	D-cycloserine(1+) is an organic cation that is the conjugate acid of D-cycloserine, obtained by protonation of the amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a D-cycloserine.
5460353	0.40861043 2.5354223 1.6079031 -5.0477777 -3.2267747 -6.5146284 0.7052087 2.9803946 -1.547585 2.4004958 2.891064 -3.6368282 0.27551103 -3.724103 -1.9054713 -4.262752 -1.164566 -0.40375978 -3.1312132 1.4626602 -4.619145 -6.060893 -3.4527955 -5.2533526 -2.1284103 2.1048193 4.0463753 3.1446748 -2.2269032 -5.528468 -2.149069 -4.892802 0.864101 3.3743603 2.4041007 3.1534805 -0.7027133 3.8454838 1.0557796 8.235432 -2.0404086 -0.3180416 0.56128097 -0.29453197 -4.8444777 1.5073348 -0.50400925 1.844572 -3.196573 2.9982035 6.1509132 0.67008424 2.270198 4.398429 5.3946633 -0.33748406 2.2712214 -0.39262325 -0.5344631 -0.10290453 1.1833618 -2.183752 1.9014205 1.5899377 -3.4015033 3.5876024 3.5471811 0.5024311 2.2040408 -0.38678557 2.5178657 3.5121622 -6.067928 -0.594761 -3.8918383 -1.803935 -4.4670916 -1.446378 -0.028102636 2.101533 -5.5430136 -5.447081 -2.0356166 2.046637 3.5616415 -2.7011223 -0.36905435 4.0413437 1.3952273 1.1185153 -0.48044467 2.2128081 -0.061231017 3.756135 -2.1134226 1.003974 2.9293168 -1.8269259 -2.7103777 -0.28305417 2.9250293 -0.010304436 -3.704674 -3.632516 -2.8974357 -1.6603634 -2.526623 -1.8045756 0.7258323 4.6637654 -2.6912007 -1.2094346 -4.2693334 1.2776933 2.4822125 -1.0074618 2.4307306 2.171387 2.5875368 3.6445715 3.2166114 -1.2080107 -2.321659 -1.8518686 1.1811335 -4.324933 6.5241437 7.069086 -0.35843325 1.9604058 5.3986745 0.4647612 -5.6271486 4.2686 3.755159 0.34937364 0.18458131 -0.7384747 9.941295 0.25955144 -0.43325776 -1.3111637 0.00058858097 5.855954 6.5908403 -7.7217917 -0.35865685 3.812744 -1.4392133 0.45274982 0.032804325 0.47932273 -4.734024 -0.30414718 0.89801157 0.14815961 6.132993 2.255406 5.469567 -0.7473477 -8.488181 1.9684266 -1.7400904 -4.871466 1.5924921 -5.677301 5.5323806 3.7208674 -5.5279765 2.1369252 0.48074368 4.053122 1.3805023 1.2597332 0.2555696 -2.253291 7.1217656 6.9955645 -3.2511122 -7.8504906 4.4920635 -0.76882535 -4.164111 2.7192185 1.5800484 0.3856501 -4.0746593 2.141915 2.0995657 3.4269836 4.9906282 6.2650733 1.8263377 -1.5223603 -3.511178 1.1056886 2.825058 2.5937502 0.9143246 -1.2985038 -5.9849114 -1.719334 1.625175 4.9766836 -1.1544075 -2.4925382 3.9458852 2.0808105 3.1475856 3.487291 -0.40808702 -0.3487643 0.70760244 -1.6544714 3.450479 0.54958856 -5.5336213 -2.2630095 3.4585283 1.1717595 0.8028935 3.9213474 -4.8516345 2.701193 -7.1893096 0.6484187 -0.19289301 2.29267 -4.3223457 2.7802508 0.005449705 2.1317897 -5.1574264 -2.6780844 2.4596395 0.7158257 3.9455588 -1.75108 -1.7608082 0.32313836 3.5385127 0.7443021 -1.2683989 -1.9633876 2.0477002 -3.4574485 0.20366243 1.3407 -2.8745265 1.2823395 5.1357646 2.342711 -0.90364957 2.917427 -1.9930543 0.032399792 4.8367014 -2.9732468 1.160815 -2.2040942 1.5928451 -5.143018 -0.04103247 -1.260672 -0.19250518 1.656833 0.6911848 1.5178708 4.6130266 -3.698129 -2.1199994 1.2434512 4.650197 5.7043376 3.6691537 0.15900572 0.5704485 -0.9010421 -1.9389602 -0.5886097 -3.96616 1.355525 -0.5072172 -1.1864612 3.8927383 -0.72121173 0.85146356 0.28679377 2.4193943 0.10281637 9.14977 0.16584489 3.556909 -2.4917867 -0.61700577 -4.8499537 0.35614493 -0.20337076 5.474403 1.9763315	(S)-2-acetamido-6-oxopimelate(2-) is dicarboxylate anion of (S)-2-acetamido-6-oxopimelic acid; major species at pH 7.3. It is a conjugate base of a (S)-2-acetamido-6-oxopimelic acid.
5460289	0.33132914 3.6757004 -2.553282 0.42728233 -2.7723455 -2.7139938 -0.32513463 0.1485955 1.1340511 -0.19525668 -1.1327238 -1.0040703 -0.11936366 1.2735196 -2.3795676 -0.6379595 0.89449996 2.2506483 -1.6076529 1.5474347 -2.9493928 -2.0473928 -1.411944 -1.8561925 -2.0424542 0.490731 -0.1283253 1.0810145 -1.4401971 -1.1507472 -1.7723225 -1.4112489 2.3373063 3.6176393 2.765874 1.376 -1.23126 -0.7779098 -1.1445932 1.6448188 0.92072856 0.87939763 -0.2297754 -0.75929004 -1.4168963 -0.7386988 0.38900766 1.173874 -1.0476978 -0.31658554 2.6617234 -1.1523869 1.1141276 2.7106266 0.16391456 0.27168217 1.033718 -1.7445277 -1.3949357 0.46083528 -0.008121178 1.0947908 -0.7501975 0.75955755 -2.0765684 0.4658483 1.4874878 4.0583553 -0.22030637 -0.871699 0.77339554 3.4352715 -1.9054935 -3.6745515 0.5082115 -3.9280827 -3.578006 1.9971445 2.7883377 3.517178 0.06583724 -4.121272 0.3363216 3.1515102 0.60520524 -0.52298206 0.4380696 1.3273263 2.298895 -2.2557614 -0.94755214 -0.0075211823 -1.3636898 2.0862477 -3.6977434 2.7048337 0.3062046 -0.54302204 -1.4180881 -1.0754137 -0.37774202 -3.3379855 -3.4618263 -1.2037038 3.5323184 -0.7318815 -0.213676 -2.686923 -1.5017502 3.270363 -1.6372566 -2.29989 -1.2348211 0.15986475 3.3834858 -0.8736511 1.5960315 -1.6176556 2.3794956 1.8753526 2.2390475 -1.8374602 -4.6057367 -3.0610075 3.8517723 -3.5951204 6.186934 1.4683805 1.0191016 3.4457757 2.9554114 -1.7190413 -2.9130278 1.719513 6.281126 1.3448795 3.5937502 0.84559846 2.9804342 4.062104 0.033681653 -2.0716813 -0.08365822 3.9365408 3.3214335 -0.06337099 -1.295527 3.3367333 -0.5804838 -0.37110612 0.57137656 0.8201995 -5.756312 -1.4377995 0.52010167 -2.1240098 4.8307085 -0.033719957 1.0766425 -2.896428 -2.691484 2.0204465 -4.792358 -0.6030691 0.28667152 -3.8076882 4.671141 1.9899206 -2.9223628 -1.9124482 -1.5818704 1.4326556 2.1051943 -1.0826968 0.40551937 -1.8948017 1.1040521 4.033473 1.0582767 2.14754 0.8791028 -0.121885225 -3.0286462 -1.4750857 1.4804878 -3.5097294 -1.2974173 2.4907146 2.2794058 0.18657511 4.39452 3.978399 2.163056 -0.6542462 -3.2628438 1.3144641 3.3246202 0.014225081 -1.1427948 -0.6553593 -1.516679 -3.4201324 2.3964825 4.6624646 0.32502475 1.9910388 1.9091383 -1.3108052 1.174845 1.7941823 1.78895 1.4880668 1.637499 -0.014945779 3.8921123 0.6034439 -0.8245968 -1.9313368 -1.420942 0.52491975 2.1988046 -3.9262354 -1.5220376 -0.5879637 -3.615214 -3.3208828 1.1146144 -1.8114731 -1.8435578 -1.899826 -0.57584405 1.9253594 1.0972866 -0.58606154 0.65931284 0.09602642 2.052884 -0.22696936 1.802131 -0.6579617 1.4299356 -3.6490736 -3.0752857 -0.043310486 -0.1616881 -2.8060138 2.1092136 1.9411151 0.46914655 -0.4500191 4.78267 1.5180535 -2.4841025 1.0435811 -1.0474577 1.9893943 3.595354 -3.4294026 0.6798677 -1.2556956 -0.71365625 -2.0638943 -3.365047 0.94351643 -3.5039499 -0.85923034 0.2147193 0.507837 2.6543753 0.18228589 0.4915154 0.6485325 0.9076688 4.1140065 1.3568434 -0.95717937 2.0751803 -0.30767268 -2.1068358 -2.7848127 -4.2986536 -2.1182857 -2.0517359 0.7355721 2.87604 -3.1848674 -1.9947505 1.053076 3.4780304 0.23563696 1.9706067 -1.6804017 4.2019434 -1.1748183 -0.1643832 -2.876476 1.3788872 -2.3188872 1.8016937 1.4144337	(S)-dihydroorotate is a dihydroorotate that is the conjugate base of (S)-dihydroorotic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (S)-dihydroorotic acid.
86289179	4.8849554 7.8559327 2.3777204 -6.8766623 -2.0718317 -5.411444 -6.9103804 1.9263638 -11.497991 8.504985 14.430704 -6.830622 5.406401 0.64996827 1.0723286 -4.6546874 5.0690427 7.229726 -11.725287 1.6470699 -1.3763049 -1.4984608 0.7944255 -11.130693 -5.197525 6.785514 2.354606 12.806537 -5.5413585 -6.9590387 -0.7090874 -7.47348 -4.107842 4.9063096 14.716984 8.1819 -0.49398872 11.581839 -0.4865479 7.82667 2.249899 -12.181631 -1.8493452 -1.653321 -9.659561 3.9480927 -0.45747918 1.7646354 -3.605645 4.2933125 10.045664 6.649322 9.162229 7.687093 3.0638893 -7.0012646 -1.0086062 0.016612336 0.52770054 -4.5836263 0.62063 -11.0569935 -1.7168571 13.999458 4.4628363 1.4464062 1.8925028 -1.1229463 5.9048266 -11.733595 4.933598 -2.9089994 -5.0425153 1.5609946 -2.0853975 4.0392385 -2.8248703 9.129654 4.7110133 2.362671 -4.6620107 0.16586356 3.0472279 12.253167 2.3774362 -0.65820205 -1.8955461 0.4664302 11.181871 -9.599307 2.400103 4.9118977 9.26468 -3.6002038 -3.023714 -1.2546077 -0.5956339 1.001095 2.7762766 5.1216745 4.970078 1.7136174 -6.1677628 -1.4177232 -10.255059 7.210931 -0.019999169 0.5822218 5.9969177 8.516332 -5.5409775 2.459198 -12.909879 -5.433938 -1.1569501 2.71135 -7.921244 8.02666 8.006904 10.528292 17.111576 0.24975033 3.9255068 0.61030185 9.957209 -21.374498 9.738678 15.227865 -4.970549 11.887406 11.92776 -10.004623 -4.8890586 2.6490638 8.886695 -4.7465315 4.795284 -0.29465806 13.410592 4.4560485 -3.6411376 0.45761564 3.5113132 5.508011 10.012983 -17.379911 -4.2975416 11.577978 -8.597229 -0.985967 -1.2195019 -1.993541 -11.483109 2.0310388 -3.1918314 2.0658214 0.35786274 9.533242 16.122437 -3.2454653 -12.907835 7.0518446 -1.6299324 -6.418152 11.216843 0.7124437 1.6680323 12.117351 -4.268231 7.35079 0.6333575 7.989669 -0.99051213 4.365494 0.0108581185 2.6291318 13.091533 2.9823031 -8.060073 -6.99644 1.2056457 3.5604267 -4.5698023 0.26010025 8.700655 2.4673884 -4.630323 -1.4767361 5.1657 8.750586 2.218956 13.132733 0.2796704 -1.6602911 1.9167184 6.52831 6.7434673 5.524554 6.937505 2.8525934 -1.5663025 2.0062869 2.9395678 0.33819604 3.8500543 -6.5935893 1.1350534 -4.983706 3.0741007 -2.536803 -5.670435 2.766584 8.488335 -11.449095 4.978587 -5.3717127 0.4198848 -8.791401 6.932869 -4.876343 -4.691016 11.332089 -7.4943657 4.4457946 -19.462357 5.8739715 -8.54573 -2.7447135 -6.2045603 5.995565 5.340157 1.82115 -1.8456509 -6.284157 3.523014 0.4670343 12.551704 -3.695489 -8.551379 -5.869082 -2.2860343 -1.8034647 2.1039834 -2.7274551 0.0894671 5.4696603 -1.7314168 1.1802546 -5.012755 14.49731 10.481802 1.4378544 -1.709323 2.4686594 4.9902925 -6.220113 11.465532 -3.8103292 -10.36749 -7.3473377 5.924821 -5.6055408 -4.113682 -4.9328227 2.9952192 2.7630718 6.946018 -5.6597977 10.345038 -2.8849387 -6.6256366 -2.3387337 1.0727153 3.859512 -2.955697 14.635644 -0.2984152 1.8481474 8.711612 -6.1276226 -8.449289 6.688988 -5.0139947 1.0918641 8.862778 9.562211 2.2899952 -6.034713 7.6187177 8.818962 6.830303 2.7949834 5.827166 -1.0191811 5.1757026 -1.7599275 3.427593 1.3264674 1.4923568 2.2202513	(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoate is a tetracosapentaenoate that is the conjugate base of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid.
147043	-0.47882676 17.674623 -4.4310484 -27.865063 2.2022839 -33.96459 -18.02351 10.531717 -21.73709 8.720234 18.926119 -32.091015 5.0025635 -2.7629402 -2.009789 -13.37951 0.66574806 -2.1455545 -29.385471 14.8117695 -25.968468 -8.804344 -11.606411 -24.826572 -9.1979885 4.8517237 10.035809 21.383188 -17.347542 -21.760307 1.4775825 -9.496133 -0.4336983 18.26557 9.205855 8.711829 -2.7684774 9.768391 2.5897384 23.864079 -12.371536 -2.411227 -4.123155 -2.8872342 -31.67259 -9.050215 5.717532 1.0080183 -10.112845 19.612022 19.932383 8.7133665 1.497522 12.982839 11.369639 -3.7455802 6.948334 -0.8878481 -11.385469 -8.227589 -2.033634 -14.186274 19.20394 14.911953 -15.471609 15.596029 13.013605 9.648327 -2.4439893 5.7584066 2.0765996 19.826395 -26.281801 -0.24800302 -13.169906 -2.0882368 -16.121664 1.956699 9.293615 30.219847 -22.095556 -13.724016 -12.573359 23.14837 12.449396 -14.240065 7.224479 9.519201 27.395338 -2.315775 -3.9829855 -3.4327986 -10.022182 12.10371 -4.8040004 6.260251 -2.7485375 -2.4421659 -19.593344 8.72248 6.3210588 3.8925457 -19.09336 -14.111885 9.068688 -10.7965975 -4.118829 -5.1357265 -4.444552 21.166082 -19.667095 -17.110954 -20.435192 6.78288 14.585567 -13.240146 13.516644 15.4547 10.337755 21.502739 8.849244 -3.8816082 -17.798456 0.81383914 19.660734 -27.065619 33.368355 37.555172 5.449817 8.130259 38.72487 1.7088356 -24.59798 24.514557 20.28481 -7.7831492 -9.304892 -7.742149 33.87636 2.6728833 -5.162969 -11.989797 9.26773 20.328392 33.51423 -34.49525 -5.6853576 18.243748 -28.498262 0.6593642 14.510639 -4.659112 -19.774591 6.848063 -4.6484632 -3.2109694 19.550817 12.353913 21.026707 -16.453402 -26.6734 -0.19746652 -15.277914 -23.405645 11.912061 -23.84692 42.20716 12.609066 -13.019475 -5.951482 -15.522023 14.34562 11.921652 3.3245454 0.9946797 -17.170137 33.084244 26.783255 -38.313103 -40.5293 25.712059 -4.5946426 -17.334476 6.47097 24.724749 8.397033 -13.428646 5.1448145 10.8785305 21.700731 35.72288 19.107933 6.1952963 -16.603647 -17.672289 2.172013 11.455105 7.3170805 6.2421584 -6.2112746 -8.398672 -26.209856 7.0447903 16.17994 -1.5297626 -4.394733 17.603838 12.016756 20.738363 18.900463 3.9047186 7.062767 6.0518665 -2.4361527 11.282171 14.763635 -21.756203 1.070918 8.310611 -0.3011696 6.3259816 -8.1691675 -17.941263 2.607989 -34.690655 5.613915 -2.9921334 -3.5285673 -22.52923 13.694783 -2.6846418 10.637898 -20.865223 -9.96556 9.614096 13.55019 11.716798 -0.51023316 1.7894137 2.6823287 11.0471945 -1.8452083 -5.1291084 -3.2024808 4.078746 -14.145919 3.1076663 -2.594278 -14.859897 13.370964 24.367237 14.176368 0.2465134 13.961376 -13.450653 8.599621 23.00051 -16.718416 6.6890535 -7.918503 4.179706 -16.744425 -11.791847 1.5988069 0.33471632 1.2555892 4.59449 16.715122 20.435 -3.0873556 -8.738043 -3.1511142 6.7903347 18.980766 27.997515 -13.5990305 2.289064 9.118473 -8.776149 -4.396313 -19.520184 -10.548303 -9.148798 14.115845 24.891834 -4.9089723 6.864257 0.5950957 10.513809 -8.987215 29.764046 -2.8773263 18.577995 -13.938255 -4.9021883 -21.896292 5.2045984 1.0155855 11.262058 12.8762245	Kinetensin is an oligopeptide comprising of nine amino acids with sequence L-Ile-L-Ala-L-Arg-L-Arg-L-His-L-Pro-L-Tyr-L-Phe-L-Leu. It was originally isolated from pepsin-treated human plasma and shares some sequence homology with the C-terminal end of neurotensin. It is a potent histamine releaser and may serve as an inflammatory mediator. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate base of a kinetensin(2+).
72715823	6.76795 22.323872 4.4509845 -10.197329 7.014996 -27.881706 -3.8483655 18.224857 3.0601726 14.666721 17.692175 -17.695173 0.6051209 7.0203 5.3619328 -10.465173 8.048072 2.4688878 -37.955544 14.944356 -21.044792 -19.220676 -18.97845 -23.71664 -17.928955 11.102416 5.5428624 22.842865 -10.64028 -16.869236 -0.29313534 -1.8842481 4.2748837 19.47031 23.40958 11.450466 1.8612093 25.874834 -0.05166269 7.2925124 -13.15446 -3.0992956 -5.7537684 -8.812822 -24.460697 0.4624596 5.4413166 1.8963904 -3.4722898 12.813163 23.61081 1.746163 14.655401 14.559208 20.21403 -8.779651 2.2035606 -0.6457033 -6.7719064 -15.077823 3.7346585 -16.978533 11.62652 23.020422 -3.1408167 -0.3352798 5.4918575 1.941752 7.915312 1.4118235 2.0031 7.3183303 -23.390892 12.186601 -2.154192 2.5642817 -19.503223 12.506685 6.9341493 7.8849893 -12.259163 -11.038862 -0.59475327 13.371243 3.298242 -3.2377493 11.724798 8.059873 21.785364 -14.038347 -3.4204473 1.7620199 11.307067 3.870941 -5.984461 -2.4053812 14.794688 -3.7782807 7.4465313 6.995309 13.085305 10.849411 -15.038473 -2.8512826 -5.256758 0.9467424 1.9867351 0.4892822 9.776086 25.923752 -19.719166 -0.71777993 -16.887352 -4.5332847 14.057138 -3.9883878 -4.359327 5.232718 15.798958 19.49928 23.093277 0.54532415 -27.449776 -0.9043452 13.61954 -29.620253 32.16246 20.72563 -4.8894176 23.701954 18.386734 -3.5128002 -19.98363 21.024563 30.66868 -1.6080678 10.483141 1.4269406 35.008698 16.709902 -4.481962 -4.3019624 5.6309896 19.613976 32.968292 -31.976654 -11.011359 32.163364 -28.486841 4.2006764 17.627363 -0.6168186 -27.334177 5.7947497 -10.22191 7.97879 22.609472 26.219246 32.29344 -12.938249 -20.444815 3.0119958 -24.451046 -13.306348 12.84911 -10.836381 33.712826 17.703901 -17.908655 1.3241808 8.316876 15.835012 12.016136 -5.5831747 0.06583588 -6.5675263 31.987864 11.504937 -8.8125725 -9.800357 2.8161378 -3.2052033 -10.187123 -0.85839975 19.754652 4.80277 -3.9867146 -4.6321564 4.947957 3.185973 17.99249 17.868893 2.8225756 -5.8774104 -5.04616 9.852263 5.056606 -0.16069998 1.1464877 -1.3307514 -12.196169 -10.140632 14.228103 17.898643 2.9563022 -2.071995 3.5879343 -3.9616044 12.665986 12.633274 2.2884588 5.5770063 3.881678 -2.408678 3.5545104 10.145232 -10.080753 6.488129 17.713352 -3.2862911 -5.515698 -3.9617023 -12.142746 11.697745 -26.014135 -7.9686923 -8.835122 2.8827662 -1.8665617 2.7405915 -0.3302946 13.657813 -10.490067 -7.5850673 -1.3657291 1.9668711 23.523035 -4.087483 -6.8534713 -5.310459 4.8709497 -1.9005069 -0.78105205 -6.3548317 13.020768 -0.5476018 2.1857934 -10.309541 -6.4951077 3.5618258 18.379677 7.1541667 3.7752168 2.439008 -2.128725 6.1807356 9.138689 -25.10173 -9.236342 -5.865061 -2.7189767 -13.477817 -5.3308697 -4.4356213 7.8758397 -3.6972477 10.983626 -1.0317521 12.622468 -9.107492 -4.008711 4.273235 14.386897 -0.12160528 20.957567 12.955001 -6.2540636 -14.858892 2.8848739 -0.7179434 -2.6036124 -5.3674226 -8.934099 -1.1870139 15.996437 -7.759674 0.7214568 -6.628607 13.120949 -1.5795501 18.613451 -4.16698 17.369429 -5.4736495 3.9890811 -20.1945 1.3234919 7.8295503 10.165249 10.170064	(2E)-hexadecenedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-hexadecenedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a (2E)-hexadecenedioyl-CoA(5-).
40537664	-6.9161015 3.6698084 -6.2904177 -2.849512 -1.7746136 -13.427319 -4.986282 1.9855156 4.5560446 2.05732 10.350513 -12.874084 -2.952695 21.882217 11.993859 1.6260602 13.907772 0.18563682 -25.510967 7.741259 -5.4065275 -16.476768 0.32358846 -5.6800246 3.2884626 -0.023212433 -0.813097 15.854676 -2.5231657 -5.0734687 0.8423168 -3.464436 5.713603 8.688888 6.1705675 3.8309839 -1.6216685 5.875462 -0.6782638 -5.3170133 -3.023243 4.118347 -2.408791 -14.218502 4.6092973 -7.0214324 11.468227 -5.221462 6.697912 15.818378 8.085637 -2.2137063 7.776295 5.5371065 0.23960556 6.300577 -14.199198 -3.3291488 -5.545534 -2.466897 -4.3216147 -2.3649502 -4.0261865 4.78757 -3.982253 -3.8471024 6.276874 11.084415 -2.3724167 6.8216743 4.128445 -4.217663 -5.5797367 0.56530833 -2.682797 -10.81403 -13.832578 19.378416 14.91516 15.532326 -2.521812 -5.7005186 -0.9977919 1.5983139 2.9981582 -2.7659006 0.062067628 -8.481075 16.043358 -7.285753 -3.9417424 -4.9189496 -2.665544 0.07755924 0.91469073 5.543782 3.1478798 5.0921335 -4.570269 -1.2581409 4.2690725 -16.927471 -15.5542555 -0.14736423 11.348376 3.383912 -1.273293 -6.686928 0.5674339 -3.1367276 -9.4838505 -1.4118029 -2.8749676 -2.743211 15.382693 -9.8792715 1.7696416 -4.1277976 6.607538 13.581256 8.344616 2.548737 -9.803725 -3.8089359 13.684187 -13.435002 13.155463 6.809848 -12.058691 7.276678 5.0778413 2.0039003 -17.08344 2.5586503 22.383348 11.028275 -0.88843256 -4.541209 9.185114 18.621761 -7.9631424 -5.2098227 -5.7284007 7.897298 14.170584 -7.5519066 -4.9779634 3.0698037 -16.252205 0.7400017 12.436112 -3.1635442 -28.841137 7.4400954 -6.821988 1.6822487 15.850941 2.1579888 -1.586731 -14.775009 -7.735075 4.307707 -1.8296956 -5.323811 12.613214 -6.602307 21.965662 10.078527 -7.3260665 -10.857314 -1.3978572 8.318238 9.484359 -3.0655775 -2.6416812 -3.36939 4.3132114 4.0307064 -3.8656902 7.728812 2.8711784 -4.1221 -15.607888 -7.2012835 3.5443678 -9.455218 -9.092521 7.7585406 1.9438461 3.4774766 5.205959 1.7155279 1.8740809 4.085953 -9.382737 -1.7917553 7.167105 -6.0965075 -2.494437 -0.50005084 4.650647 -13.845559 4.895955 9.587324 -1.936816 0.10643702 -2.9489255 -3.8744764 6.560594 1.6982267 -0.9539592 9.876866 -0.8407628 -5.47932 3.9642582 3.20109 1.547504 7.794503 -4.3858314 -4.713809 2.8135378 -13.482969 -4.969504 -0.26038057 -9.21803 -7.4155083 5.988757 -5.6307006 4.413985 -8.124932 9.339504 12.190831 6.088359 -3.3059106 -8.089229 -0.8622103 -1.8572392 -0.41071346 -1.584466 -9.163587 -1.4561954 -10.740061 -11.276116 0.017939951 5.3594055 -2.9096432 5.9252324 -0.029427566 -1.128488 -4.0707994 7.736348 10.837192 1.8919132 7.0545645 -4.35589 -0.65266097 6.8463936 -12.213237 2.093536 -6.809757 -2.2673554 -10.813954 -11.137284 3.953983 -12.486944 3.7816937 2.999753 0.73280865 5.0133457 7.819498 7.971392 -8.277729 0.309912 17.418137 14.491094 -2.3806214 6.705101 7.7630115 4.100511 -2.8917592 -21.298525 -11.019291 -7.786521 12.380002 10.730726 -12.838713 1.3919101 -0.7910627 17.702402 4.2812395 -1.6127963 -1.9694028 14.362278 -2.2827115 1.9678924 -10.474172 6.4194183 -6.017274 4.3373766 9.598492	Chaetochromin B is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2R,2'S,3R,3'R stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a member of phenols and a biaryl.
118796889	3.3848681 7.3638353 -5.106248 -5.026664 1.663352 -2.4776657 -10.797897 3.0238535 -5.8975997 2.368147 7.401106 -7.385831 -4.541874 6.7568474 -0.053222604 0.61894745 7.816245 -0.030576527 -9.3891 7.3198547 -8.128447 -1.7394925 -7.460536 -8.308223 -1.3089275 1.7492062 0.43371427 12.594766 -0.90491015 -6.9722276 1.6374086 -0.07832453 1.2273909 9.393164 5.4318876 2.149673 0.9519521 5.9172044 -1.2998977 -2.3698626 -7.437642 -2.085474 7.1110826 -1.7202746 -2.6272852 -0.4191852 6.577977 -8.479788 -1.1880724 2.5704486 5.5256205 -1.0066972 6.66383 -0.33800483 -0.7679405 4.360802 -2.092726 0.861017 -6.9992027 -2.211215 4.6603703 -0.94934285 1.3615795 8.953843 -3.7883832 2.9140615 0.1727615 0.77443546 -0.18924221 1.8101113 -1.5600364 2.8432045 -3.553753 -1.9449397 -0.69436663 -3.6489048 1.884889 9.59908 10.84306 8.242466 -4.4360547 -6.1557994 -1.3802316 5.481884 4.4740934 -7.40751 3.520632 0.5275803 13.619907 -4.816343 0.043498024 -3.043858 -3.3340678 2.825559 -5.3493137 6.7948217 -7.405715 -0.18914801 -4.3101783 2.8295267 1.5927008 -7.034667 -9.238942 -1.0016247 3.1868334 3.3874352 -3.5832565 -4.257561 -3.8090124 7.512617 -5.381405 -2.618648 -2.2695215 -2.422225 9.288769 -7.0194063 0.6140376 5.4946575 1.2017826 6.8236566 1.4725637 -2.8200362 -5.2306867 1.41597 6.8145895 -9.232872 11.059879 6.855741 0.23569572 6.4669304 6.599849 -1.9857864 -16.326496 11.771073 9.044841 2.1749456 3.770075 -0.49836698 5.551492 3.8648486 -2.971921 -0.9248869 2.168647 3.0555542 4.7121344 -5.1987104 -5.5665507 10.599381 -6.9104667 0.86566156 3.4036713 -2.8207614 -4.6306114 1.1573052 0.33116046 -3.5591242 5.981763 0.8035558 3.934453 -4.981749 -6.459991 -3.13423 -14.51591 -3.4648252 -2.4975395 -8.727932 15.597933 7.028982 -4.19525 -1.4633955 -3.4762514 -1.1910032 8.308934 -1.5228022 2.3739665 -4.0437226 1.0315801 3.444984 -8.860108 0.29908735 5.950996 3.7363827 -4.204408 0.66802037 5.896234 0.031005532 -2.3780804 3.8011045 -1.9862843 3.0483744 11.21796 0.83638763 3.7756789 -2.002469 -4.7501545 -1.0504891 0.9593761 -2.3666515 0.8419566 3.3736293 6.634935 -6.705441 2.9541128 2.3021486 3.1783879 4.159711 2.1034338 -0.5589421 0.8414991 5.047557 -1.6149471 3.587009 3.6799774 0.9367558 7.8557506 0.80802536 -0.99369794 -5.827639 -6.8151536 2.016537 8.132658 -8.753003 -6.807949 -4.6502633 -3.5180764 -3.640664 1.0935758 -6.995968 -0.15220217 1.9623506 -0.46283406 1.1639391 2.9329994 0.07685611 0.66520226 4.595116 -0.3499024 1.681638 -0.42566514 -0.17741863 -0.79774266 -8.32547 -5.489545 2.0242603 -7.316539 -1.652424 4.720589 4.387383 -7.6121254 0.23484059 7.9693356 4.5630794 7.095182 1.3129157 -6.309532 2.2948773 7.6228805 -5.89904 0.93993115 -7.769748 -1.5319426 0.17582361 -4.832693 3.7098856 -6.6263027 -2.1140885 -2.960691 -1.0366652 6.31751 6.074503 -1.3975285 -3.9770567 0.062813655 6.848315 13.095771 -8.744584 -4.7590322 -0.36372286 -6.5311 -4.5511765 -12.962633 -6.027289 -3.8801193 3.5290751 1.182012 -3.4811997 1.4467344 -3.1170197 4.0342875 -1.4029951 2.1002498 -2.200348 10.278297 -5.9478316 3.1903336 -9.493487 2.4042563 2.8275278 0.768188 4.679138	Cariprazine(1+) is an organic cation obtained by protonation of cariprazine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cariprazine.
52921677	2.6856668 12.550276 -2.2304623 -22.474186 -8.760385 -17.520565 -6.252099 13.961325 -2.8923497 22.376234 19.175762 -14.806634 11.847325 9.662077 11.307436 -20.252666 12.828176 -1.0367546 -40.457405 -9.247454 -3.7539804 -21.947687 -17.199013 -25.644651 -15.5075865 -1.0969322 8.724089 43.600925 -13.459028 -20.357517 -3.9824426 -2.5456843 7.304954 10.405298 32.5509 12.916147 -2.3053873 18.293627 1.3865426 0.80119175 7.4827313 -6.359682 -1.2209017 -19.649302 -23.9313 9.930188 1.3369126 7.304481 -4.9562464 18.70041 25.441492 -11.36599 27.225079 23.428621 23.167133 -10.11285 -9.389503 -3.5862517 -7.2070413 -19.122341 16.315 -19.720654 4.374147 29.635994 -12.67539 10.561101 10.82851 -8.349472 22.132057 -4.66743 13.466187 13.736573 -35.99655 8.172266 -8.606778 0.13461071 -26.523037 10.920171 10.641977 -10.914053 -20.707056 -4.606555 -10.90227 10.912665 6.573877 -1.0570183 10.38302 -2.5593822 22.133747 -7.397582 -4.1546817 10.256749 24.358751 5.3340144 -4.5491996 -1.8067116 22.099197 0.7509451 11.916011 -4.7214828 14.92264 0.55449176 -25.197355 -11.644351 -10.875109 11.609494 -3.1736588 -5.774269 17.005762 17.44708 -15.796605 7.646771 -27.538929 -4.1086206 1.2144927 -12.04049 -13.831791 9.634867 19.97529 33.182076 29.46235 4.6626024 12.544865 9.62689 8.83295 -48.89728 31.978113 29.112919 -8.681241 28.526354 16.360037 -2.7266858 -30.717997 23.586794 33.219536 -4.526465 2.6321762 7.158981 55.264996 29.151466 -19.92068 -0.48789304 -3.085852 21.008898 27.227133 -63.0206 -8.515862 20.37737 -41.998264 5.8909283 -8.945837 1.9446142 -44.663197 16.883972 11.2421 -2.3073845 24.189863 37.672142 50.230824 -18.029154 -44.878395 11.406336 -14.108402 -24.010157 11.824603 -5.72508 16.91178 29.644264 -26.48159 7.319599 16.171156 33.033924 0.9833017 7.890792 -17.392124 -10.224239 39.447754 29.145868 -12.857626 -17.201658 -4.3567734 2.9723282 -23.843624 -2.4484086 21.727262 6.544941 -10.231138 -1.4546583 2.9440157 5.769425 5.21762 37.61798 12.738213 -7.532935 1.0592284 6.9221263 19.77851 2.0916383 4.4275284 12.852556 -6.770218 -1.0106105 16.067778 21.635942 0.6380374 -5.272872 6.274367 -8.803086 9.533328 7.771854 -15.806425 7.2454414 -2.423986 -24.16801 6.93286 -3.1739995 5.686079 -2.3308623 26.855185 -6.4316807 -2.7356563 23.950626 -19.972324 16.028004 -34.46672 9.938221 -13.997066 7.797991 -0.4660459 9.903912 2.247265 8.69986 -11.317091 -16.15287 8.966204 4.1109886 16.946756 -16.288797 -17.759644 -23.429445 -3.5641289 10.307906 0.71512 -13.906054 0.6051776 10.225732 0.49154347 -2.587518 -9.599291 21.235262 10.349574 -0.62273854 0.5242956 5.410561 7.451055 -2.7719126 13.899456 -23.229355 -10.967365 -6.216023 -6.0184503 -29.49364 -9.243518 -1.8200815 5.483482 14.913717 12.806681 11.434155 17.413698 -9.624661 -12.554611 -4.5516267 14.714217 6.679767 9.516856 26.722078 -2.5538406 -4.0963683 14.978001 4.397112 -23.982742 21.90935 -17.55552 -5.7188883 22.11374 -8.541769 -4.968381 -8.153026 31.080942 19.954645 26.316349 6.8352265 21.477146 4.1581607 2.2977486 -22.802443 1.7778693 12.160773 11.715206 9.301771	N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-) is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate base of a N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.
91436	2.991335 3.1965733 1.908257 -6.0985036 0.25356027 -3.4995415 -2.7484915 4.510588 -5.3060412 4.1011486 5.389632 -5.9822955 2.0745018 -2.304035 -1.5576333 -4.4564 -0.006061733 4.8122587 -6.9816008 -0.7006643 -4.0129833 -2.866052 -0.18088071 -10.659366 -2.1186256 6.477426 1.1388816 7.8985105 -4.566519 -5.2659407 -0.40774676 -5.1986613 -0.65248 5.1151304 6.7315536 4.8489704 -3.2178857 11.07146 -1.6214033 7.012601 -1.2815306 -8.075849 -0.035149712 -1.5322028 -8.0528965 1.4364817 -1.800509 2.042615 -1.3233588 4.0811105 6.2685246 3.2157557 5.864116 5.6425014 3.2404819 -5.8175054 1.1763194 -1.7236719 0.51627517 -2.6797357 -0.63475794 -8.32116 -0.30054075 9.975168 4.9775596 0.5810704 -0.15536231 -1.5585803 3.759722 -3.6821885 1.1442499 -1.4661226 -4.2464643 3.2422593 -2.3911397 0.66893995 -0.91655946 4.6079826 1.6062979 0.7425215 -4.9186006 -1.8315941 0.5749405 6.1185756 1.4195652 -0.16935393 1.1854913 2.5807781 8.406994 -5.1643105 1.7884896 5.934725 5.2428546 -1.3795415 -0.51229167 -0.8769463 1.0163748 0.09811535 4.0552473 5.2572484 4.11979 2.9166145 -4.3690357 -0.8898624 -7.8456593 4.896825 1.2578144 0.23338836 3.838681 6.907497 -3.995772 4.452359 -7.8188324 -1.9098278 0.35150772 -0.08249559 -1.3215129 3.0960486 5.2325253 7.973008 10.7802 1.921481 -3.0834749 -0.4938485 3.4398208 -12.871172 5.5147867 9.212108 0.14873752 5.7195387 9.588827 -6.8086658 -3.3259118 2.601618 5.447701 -2.2704906 4.039613 1.5756738 11.400572 0.40082002 -4.9864383 1.2222767 0.68865275 4.6336193 8.346509 -12.694463 -3.8348904 8.452491 -6.637647 0.77288795 1.0219954 -0.45038286 -6.955664 1.8511436 -3.6069283 2.39851 4.0790277 7.8173895 11.870168 -0.8061085 -9.586962 3.2607017 -3.7813625 -6.2611275 6.6362185 -0.2248654 3.2202332 8.250257 -4.1804514 6.29946 2.9256494 6.657499 -1.0429922 1.7492293 -1.5239826 -0.2472505 10.324274 3.6800618 -8.447525 -9.682243 1.9210422 1.6846032 -3.5764015 1.2418168 6.048215 3.237032 -2.7534804 0.5535749 4.0070386 7.6618958 2.0874274 11.074216 -2.2824805 -0.64599943 -1.0769067 2.2002385 1.9823772 5.563404 4.4893713 1.150273 -5.435793 -0.1783365 2.949624 2.9615314 0.96414775 -6.335506 1.0168431 -0.2024765 0.9934651 0.38160098 -4.307733 0.14210105 4.5419145 -8.265211 2.089553 -2.8917046 -5.192644 -3.3760896 6.6520724 -2.7790534 -2.7724917 5.832732 -5.001238 4.35338 -15.101065 2.1482553 -3.7821631 -0.3009997 -5.6066775 5.1920843 0.513297 1.362141 -4.081407 -3.906994 1.390573 0.47098005 9.584402 -1.1483696 -3.4544864 -0.17473337 -0.7665814 -2.2899582 2.094113 -2.0501018 2.1928935 2.7997222 1.7372127 -0.7036995 -3.7817755 7.2038174 6.1299934 -0.8410919 -1.4570497 2.1664393 1.6362123 -2.7838864 6.53442 -5.5635867 -5.920699 -4.779737 2.3946784 -4.947746 -1.2413186 -3.3990965 3.6993382 1.1070173 1.183122 -5.3897414 6.8521757 -2.6198204 -4.859396 -2.8211703 2.5233445 3.2723284 -0.4900536 9.062601 -1.856628 -2.1483722 5.0819707 -4.3143845 -5.410579 0.64349556 -3.0116136 -2.5520885 7.1173368 4.1254187 1.6091223 -1.9273199 5.4884715 5.3429646 7.7300415 2.6633334 4.500458 -0.3694378 2.8664286 -4.7762246 4.347021 0.39062288 3.524134 3.8578625	Octadec-9-enoate is an octadecenoate in which the double bond is at C-9. It is a conjugate base of an octadec-9-enoic acid.
121232726	-2.5130196 3.767811 -4.5758576 -4.1870856 0.18746862 -9.273138 -6.069989 4.918076 0.43435234 1.7280854 7.918276 -10.19363 0.770041 11.954276 7.9732437 -1.7993627 9.118825 -1.1459556 -16.287006 4.3396797 -3.9822123 -7.7801504 1.8884715 -6.636187 4.2754073 -1.269572 0.39847246 10.441606 -4.195009 -4.082838 -2.4340963 -2.1945765 6.349285 5.028739 1.333287 5.2604184 -0.31753737 2.7492666 2.5880597 0.5646225 -2.2889974 0.6843814 -1.825021 -10.239467 2.2223027 0.19277234 9.9236965 -4.72761 1.6750946 7.8240337 6.3707304 -1.2051775 3.3942282 6.9476013 -2.6811237 1.7401941 -8.95276 -7.134386 -5.481769 -2.7421877 -1.9055994 -1.7966394 -2.270096 -0.44165173 -3.936292 0.7493009 1.50996 5.941614 -3.729812 6.6467075 4.91038 -1.6479862 -2.8981273 -1.1663581 -4.7319646 -6.1201754 -6.574044 10.032486 11.797038 11.849078 1.0987781 -6.6906056 -2.57309 0.5651249 0.32945454 -1.1327587 -1.5925771 -3.094165 8.720969 -3.356487 -2.854159 -6.146911 -1.5114682 0.55818087 1.6168127 3.358782 1.972418 0.8183721 -7.97075 1.0450603 0.5268049 -10.1122465 -10.447719 -1.7772955 5.597005 -0.64442843 0.83303756 -5.182874 2.8062277 -4.927695 -4.8132434 -0.8955477 -3.0724134 -0.68946195 10.859542 -5.721019 3.288691 -2.364365 3.2764342 10.698433 4.8091345 -0.60570085 -7.3672237 -2.6464155 8.694535 -7.0849743 6.0918956 6.095139 -4.852119 2.0609949 5.210606 2.015885 -11.089486 0.76250064 12.496248 7.041594 -3.7311077 -6.7450852 5.6298666 11.209753 -4.010481 -4.7503815 -4.577849 6.6059637 10.893263 -6.9798207 -2.2049756 1.4454727 -8.313981 0.33843774 10.65773 -3.2818666 -19.718245 2.6549733 -4.28383 2.4737868 8.655711 2.2951605 -2.5077708 -9.550202 -4.2174377 0.60422117 -1.4435376 -4.9464602 10.162989 -6.3094916 13.3821125 5.9805975 -3.9990056 -7.074728 -3.3593965 1.8427703 8.7210455 -3.1360474 1.8091742 -1.7674332 4.539545 1.5575961 -4.409469 2.3291903 7.440153 -4.0464697 -10.592074 -4.514649 3.6664877 -4.9820285 -8.569251 4.4949155 -0.85471857 3.2321186 8.587617 0.15316626 -0.10623792 0.63854694 -10.534018 -1.1348431 4.623068 -4.188257 -2.6136448 -3.082623 1.7634385 -11.891986 2.408992 3.8132093 -2.3352084 -0.067197844 1.0696305 -2.2844493 8.058482 3.72619 -3.2518468 9.284411 -1.079452 -0.03435118 5.9603558 0.22134724 -1.4927422 5.611926 -1.1122055 -3.308325 1.6039909 -9.505789 -6.2415214 -2.0136175 -7.3937125 -1.6957635 9.034684 -5.097727 2.496211 -7.209143 6.022782 10.452472 1.175515 -1.2180289 -4.4489927 0.33734667 -2.1498907 -0.6277369 3.0024674 -3.4021375 1.856959 -6.4150233 -5.95706 0.44971514 2.2507777 -2.7749112 4.74918 1.7004383 -1.7487429 2.4464228 3.0773954 5.299592 3.7399793 0.6996824 -4.814684 -0.4924944 3.7076964 -7.928871 4.194925 -8.738298 1.3098575 -8.254927 -5.976204 5.1026144 -7.987259 2.4782414 -0.7279347 2.699772 1.8299139 5.931472 5.6774397 -2.830213 1.9519589 15.012138 9.762458 -3.4194682 6.8719864 7.2092757 2.2517717 -2.9532337 -10.980007 -9.291506 -6.8551636 6.0132675 6.597178 -9.012722 4.7696733 0.13878432 7.7562714 0.11198673 2.0736904 1.2549688 7.720963 -2.3167772 2.253077 -5.7689466 4.4632072 -0.37925726 4.025114 4.3135934	6-methylpretetramide(1-) is a phenolate anion that is the conjugate base of 6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 6-methylpretetramide.
91856114	0.25592315 7.684101 2.1747851 -0.2711264 -0.67223775 -19.391527 0.17170608 -1.1567163 13.451433 4.8058715 -1.2936273 -4.8060446 -9.984414 9.696007 4.7921586 1.3323141 7.0133557 -7.7426777 -24.944235 11.539018 -5.783819 -15.913432 -11.631929 -4.7999015 -11.4225445 2.694748 1.1794451 8.144997 3.0942473 -4.2851987 4.210575 -1.2010177 4.6210427 9.62356 19.067013 -1.2147444 -4.3397126 9.21227 -0.476861 -1.0443572 -14.63608 3.8661392 -0.36475775 2.4254465 -2.0306334 -0.5652122 1.2631786 5.024341 -3.2122633 21.542841 7.538439 -4.578054 9.605222 0.24506351 14.362397 2.240588 -3.91258 11.2346325 -3.6224623 -0.8301638 5.0493383 -9.299523 -0.28536165 7.8771143 -5.325251 -2.98878 4.310632 5.264185 -0.80718064 -10.292809 0.08677581 4.275677 -8.278319 5.2105346 3.087618 -6.7266817 -16.744318 13.547337 0.52551204 1.7625439 -9.222566 -8.535799 -3.8621497 2.5228407 3.7004423 -3.0900865 8.821618 1.0961287 8.571831 -4.956228 -0.43992025 -2.7148986 -0.78514576 1.6053456 -3.5518346 -3.9630735 8.385209 1.3574893 0.055398032 -5.1789126 9.358351 -1.8099328 -13.730569 -1.5997767 13.457145 4.9773326 -1.4164424 1.0976751 1.4063677 4.3351 -7.41217 5.6287847 5.850358 -1.5709121 17.692205 -10.43358 -5.3352 5.47109 12.4604025 6.7475576 9.442975 2.69359 -12.017874 -5.709286 6.14966 -20.701227 14.159731 9.167286 -14.851218 7.5191407 -2.5472689 4.004499 -12.397072 13.152113 22.084183 5.3340755 7.5336637 -3.6475606 13.055879 14.297918 -6.2727194 0.91507053 3.8313766 3.1646085 19.467833 -5.4165077 -8.312987 15.648655 -12.269002 1.9138104 9.191582 4.202048 -8.013465 2.8387995 -0.42974234 7.082093 19.357113 9.178122 18.329165 -5.5082984 -18.563702 0.41172442 -7.6794124 -0.48714942 3.8076336 -2.334071 28.421461 7.6242557 -9.956625 -2.3650544 8.793722 11.467427 7.986171 -3.217429 -2.7640991 2.0172415 11.221251 10.697879 -3.8497052 1.115302 -11.696631 1.6466783 -12.347729 0.03831914 1.9863633 -3.1215286 6.6322856 -10.378265 2.2909946 -2.2573433 6.928524 5.347497 3.2557087 6.3788223 0.8455734 8.79676 1.9893312 1.8521135 2.3980255 1.449995 1.2567499 0.14494899 5.971639 13.415034 6.536458 -0.43599093 -2.1263208 -0.1624724 -0.5891752 8.282352 3.3110125 -3.0507076 -9.062095 -3.6921513 -5.5918036 9.43417 0.23263139 -0.6190885 3.226303 -7.772702 -0.8365921 -3.9143715 -1.2026101 9.6531105 -2.8150525 -10.640724 -9.413175 2.64325 5.142773 1.0582039 2.3253796 1.5123519 3.9463851 4.1710224 -2.982364 1.294935 11.051788 1.0124536 -12.530406 -6.4419694 -5.0031652 -3.6408632 -2.732143 0.80218655 10.082993 2.5100117 1.4889271 -5.901487 -2.3749034 -3.7578418 3.1141202 3.2296054 -7.245355 7.086078 6.424538 9.735075 0.8323226 -16.062582 -6.880944 5.0359383 -9.121282 -4.9085093 2.524432 -0.17215478 1.1372647 -4.8793697 6.861903 3.3766356 8.663931 0.6774465 1.2015204 0.8903365 -0.058001705 0.11514457 16.356342 14.301945 0.23499778 -7.473209 5.1771894 6.876849 1.7105387 -5.1206145 1.7495465 1.0084155 8.575919 -10.668315 -7.8531523 -6.626199 11.393481 3.7244256 2.2142925 -7.291825 19.780075 -1.1637623 3.8124607 -15.9112015 -1.5425596 -6.0341372 7.226036 3.944115	Beta-D-Xylp-(1->2)-alpha-L-Arap-(1->6)-beta-D-Glcp is a trisaccharide consisting of beta-D-xylopyranose, alpha-L-arabinopyranose and beta-D-glucopyranose joined together in sequence by (1->2) and (1->6)-glycosidic bonds, respectively. It derives from an alpha-L-Arap-(1->6)-beta-D-Glcp.
2578	-0.62281704 2.21792 -1.9964422 -1.350462 2.1295195 -0.41621083 -2.6579857 1.110395 -5.6496115 4.2463717 4.68124 -2.4715168 0.26489547 -3.6701045 0.39339215 -1.2820231 0.6458788 -0.86140233 -5.9759226 2.3246582 -3.8392375 -3.3091204 -2.8286002 -4.0544066 -1.3374834 3.8533955 -0.08988024 2.826644 0.1923908 -4.9467626 -2.2031243 -1.8708315 -0.14104748 5.1564174 0.6310019 2.6823237 -1.6444591 6.031875 0.9894012 2.4348323 -3.5340524 -3.507759 -0.97315294 -0.558522 -1.9770334 0.8565095 1.4000571 -3.7618744 -3.0938888 1.384172 1.758415 0.025952354 3.7221956 2.2267547 4.452339 1.7075664 -0.37671927 0.37605783 -2.38232 -1.1619766 0.097902745 0.13200715 3.6141045 3.394145 -0.5058928 1.9576024 2.0736759 -0.78464335 0.07514184 1.0767562 0.66770506 2.2864432 -2.8219337 1.4372513 -1.3033681 -0.8852901 1.2155424 -0.67288154 4.39402 1.9868639 -2.091133 -1.8076078 -1.5956249 1.8975439 0.9243061 -2.1958268 1.3682028 3.9603033 4.688392 1.0236242 0.8625832 3.0122366 -1.2184397 1.8807213 -3.2449322 1.287037 -0.8358308 -1.8343693 1.9647467 1.6602768 2.2377477 0.7417927 -3.1901891 -1.3195287 -0.43299386 0.49933994 -0.17793971 -0.70942783 -1.0849271 6.083441 -4.407573 -1.7740712 -3.5352337 -0.83990926 -0.00564583 -0.29648316 0.035881635 3.058354 -3.3244803 2.993125 2.343837 -2.2156248 -2.7009397 -1.7160536 1.4197867 -4.3599925 4.555593 2.4870374 1.0538914 4.4860067 5.8068123 -3.6680408 -4.152295 6.580066 1.8625166 0.13822322 1.7266172 -1.4473236 4.7585983 -1.2780932 -1.4037666 -0.18560824 0.9504067 0.6191487 0.9993901 -4.3659825 -1.0859404 3.9727645 -3.785007 -0.19972037 0.6994289 -0.970871 1.205235 -0.076089494 -0.38094103 -1.7067726 4.945495 -0.6213746 1.7961948 -0.44091874 -3.3558083 -0.4557067 -4.94141 -2.1378849 1.7773789 -2.4436412 5.031864 3.7956574 -4.4651737 1.1661487 0.059546508 0.5326857 1.9556072 0.34519458 1.4541352 -3.5194135 4.734442 1.5505811 -6.253164 -4.052731 2.6593678 2.0963042 -2.8544555 0.9833599 2.60327 2.8507357 -2.4900954 2.835571 0.051221326 0.6513374 4.2670364 3.3040261 0.08519793 0.62944895 -2.0092597 -0.18253951 3.008065 1.1280254 0.067395 -0.54214823 -2.0768545 -4.9080567 1.6097808 2.471197 0.9595413 -1.9624716 0.66056716 2.9310985 -0.59083307 1.9312009 -3.5438418 3.6864944 5.113674 -3.3708203 4.297929 -0.04006716 -3.738829 -1.2746048 -0.4090007 1.2662082 0.42932653 -0.14936233 -2.1235106 1.6988432 -3.5278363 -0.17868218 1.3535621 -2.0391724 0.10839912 -0.5412606 0.5857356 0.27805305 -2.1723168 -0.5908484 1.0187734 4.3326597 1.26354 -0.59913534 -1.7300854 2.4377265 1.5488725 0.5831518 -0.18518731 1.3679793 -2.031632 -2.8591614 3.8337774 0.40685266 -3.0479589 1.7621446 3.673283 0.14226611 1.6822293 1.8682427 -3.0154843 -2.67239 3.0597095 -0.77300006 0.54661775 -1.6182756 3.5093112 -1.1633028 0.36988103 -0.6359072 0.8354783 -0.25043988 0.8895054 0.38981616 3.6452527 -0.045004606 -2.3727314 -0.72674435 3.429888 1.5434698 5.764229 -3.2875748 -2.3616617 -0.09455836 -0.18019682 -0.78160465 -4.3084707 -3.3371577 -0.880579 -0.106883444 3.0674968 1.1850517 2.8925602 -0.77007353 0.6637197 0.22081342 3.1849906 0.10095706 1.3460298 -1.7969669 3.2322958 -1.3849277 3.3464258 4.9156413 3.4861693 0.57189536	Carmustine is a member of the class of N-nitrosoureas that is 1,3-bis(2-chloroethyl)urea in which one of the nitrogens is substituted by a nitroso group. It has a role as an alkylating agent and an antineoplastic agent. It is a member of N-nitrosoureas and an organochlorine compound.
91825653	0.2518539 3.4463496 -0.090876855 -0.80692494 -2.5580676 -3.2498517 0.6858193 1.4062855 0.19163652 0.6779485 2.7636104 -2.3923078 -0.5877484 1.0847465 0.18632017 -1.0405971 -0.7299148 -1.3852447 -4.9321494 2.6674836 -3.976241 -3.363492 -2.8184218 -1.5617924 -3.5270686 0.606815 -0.16764344 1.9554908 -0.7318048 -2.166686 -0.20657465 -1.026488 0.17704678 2.5589 3.4802482 1.8986322 0.08388334 1.0792397 -0.323762 0.5962025 -2.0593894 0.17961273 -1.2824773 -1.6968527 -2.5773604 1.0340856 2.0522022 -0.27086937 -1.0684898 0.6924498 4.0143332 -0.5807014 1.1875876 1.5785728 2.4713895 0.36031315 1.3885438 0.25993228 -1.501108 -2.080943 0.41467768 -2.4966066 2.193458 3.4390647 -0.8439886 1.11378 2.078736 0.36985937 -0.01076106 -0.04842832 0.13703562 3.063276 -3.2416694 -0.35426944 -0.48871243 0.096328676 -2.792564 1.3359165 0.5467586 1.8398147 -1.2310796 -1.281731 -0.35767856 0.7011087 0.33860508 -1.9598664 2.2631176 0.5028064 3.472427 -0.5745993 -1.2495682 -2.0975633 0.13307554 -0.47564334 -0.82314175 2.093839 2.4207199 -0.07636945 -0.2680517 0.5716206 2.5420108 0.4398216 -2.0719254 -1.62835 0.29537317 -1.6498767 -1.3468316 1.3451506 0.5345683 1.6903588 -1.9964876 -2.3384714 -1.2163866 0.13432889 1.7693802 0.46521455 -1.5640384 0.051388264 1.6653827 1.4431417 1.0167837 0.9296256 -4.6006026 0.96932214 0.30093324 -2.242435 3.0345137 3.6480708 -1.119496 1.176669 2.3499343 0.44446713 -3.2208335 1.0215836 3.4513164 -0.91542417 1.5982361 -0.46566528 4.158768 0.49710125 -0.08049092 0.4599283 -1.11037 2.2919827 3.614418 -4.063226 -0.7736344 3.059801 -1.1440698 0.50184786 1.592384 -0.18772471 -4.790643 0.9246807 0.3407251 0.9669107 2.3051565 2.8740346 1.7982421 -1.9914644 -0.8586812 1.0535648 -1.886996 -0.7948232 0.9182858 -2.0828023 4.4249854 0.76131445 -1.86474 0.42397624 -0.055862248 3.3502254 1.2094126 -0.65157163 -1.4239097 -0.8147258 3.624049 2.7831547 0.73365515 -2.026954 -1.2506049 -0.16638847 -2.6681588 0.52440816 1.0339513 0.58622587 -0.10614325 0.5665231 1.3242264 1.1667205 1.4416206 3.5247893 1.1192441 -1.5959711 0.20259066 0.7125154 2.668366 0.25655448 -1.078541 -0.4388147 -0.7588909 0.16605422 2.827486 2.5506725 1.6093993 0.5332076 0.17354015 0.00078575313 2.1662824 2.118795 2.0397878 -0.30806428 -0.5456232 0.91959476 0.042778105 1.2352445 -1.1137217 1.9134504 2.6462266 0.95125425 -0.63852906 -1.6838276 0.09848532 1.6833024 -2.7454705 -1.7832636 -0.80996823 0.6793734 -1.4704065 0.9941601 0.46397582 2.8204603 -0.6947779 0.7198528 1.4568292 -1.7915182 0.9378547 -0.7394165 -1.2403896 -1.2362764 -0.011648059 -0.31355682 -0.2360124 -0.797581 2.8492384 -0.20871265 -1.1979373 -0.6674616 -1.2350427 -0.60272455 1.9889048 0.14195019 1.1311865 1.963678 0.5134697 0.774307 0.48925036 -1.4432455 -0.2965538 0.7502621 0.15548523 -0.24397928 -0.8173674 0.645363 0.7165376 0.082261816 1.6403642 -0.77563226 2.3469398 -1.7717448 0.6025234 0.4283975 -0.10489236 -1.7939825 3.670186 1.4640129 0.47121486 -1.8660583 -0.15564495 -0.19190286 0.6915869 -0.77130526 -1.2868974 1.4089799 3.1063888 -1.9917511 -1.0973673 0.60181856 1.0005658 0.37468252 2.3483026 -0.9627532 2.2467754 -3.582222 -0.32045493 -2.7740505 -1.9908433 1.0016592 1.2640978 1.0224409	(1S,2S)-1,2-dihydroxypropylphosphonate(1-) is an organophosphonate oxoanion obtained by deprotonation of one of the phosphonate OH groups of (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is a conjugate base of a (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is a conjugate acid of a (1S,2S)-1,2-dihydroxypropylphosphonate(2-).
5460318	7.974469 5.1281753 -0.8287043 -4.2272725 -4.640591 -6.7119656 -4.531673 0.4791081 0.9915762 9.180104 6.957978 -7.191235 -1.977428 8.358575 0.18296018 -0.0494126 9.314533 -3.17504 -8.397843 6.2675295 -9.210114 -8.330721 -9.568306 -2.802277 -10.011605 3.961177 2.8804579 16.637894 -0.99791014 -7.1568117 0.53138924 1.8168932 -2.0829086 7.2058325 12.0882225 -0.742942 -2.0065267 5.391267 -5.467155 2.8002102 -6.6390963 0.33824408 11.121658 0.38140553 -2.9656749 -1.8593884 3.395771 -1.3632811 -2.7046785 5.747464 6.0932794 -3.708968 6.0116787 -0.7916999 3.4718778 6.1291246 2.0872016 6.3906727 -1.6871521 -0.18228284 6.6847787 -8.443968 -2.3069916 11.21532 -4.0404644 -2.3308816 3.1959727 3.9614058 4.0565176 -5.1798787 -5.3134212 3.4894803 -6.374896 -0.8414236 3.00647 -6.4849253 -2.8570104 8.520657 3.373547 3.7129843 -4.094493 -2.8635328 -1.7639569 7.9525194 3.2992542 -8.292297 5.206048 -3.2172902 12.015622 -5.013439 4.815463 -1.0917289 -3.7966094 2.6891744 -3.7166307 5.7184796 -1.7557918 0.63448566 -4.0153112 -1.6415368 1.9861202 -8.505419 -9.48884 0.38186988 4.8734136 4.959245 -9.161634 -7.7798915 -6.51201 9.232388 -9.261935 2.7981884 5.378412 0.28599975 7.1607428 -6.603798 -0.029229522 -0.48987874 6.455593 8.400792 4.8942294 2.9540389 -4.6680064 -2.5783718 6.1274133 -11.125019 10.303186 5.199239 -5.483814 7.526413 5.096216 0.9379092 -10.231051 2.0522578 7.3497734 1.5658157 7.0854945 3.8040059 10.215577 6.244793 -6.66543 1.5066413 1.5412993 6.1284637 0.7973464 -5.16628 -6.312782 7.039678 -4.8842754 1.0269753 -4.0447645 -1.3434848 -6.741815 2.0947952 5.3590465 -2.952387 6.808572 4.9178166 7.385192 -2.8686402 -9.576414 1.8715694 -7.0249867 -5.514937 -11.89305 -4.568525 9.040618 2.389136 -5.1323333 -2.0603256 -2.2975001 3.7529616 1.3488107 2.001007 -3.2363825 -3.5068583 0.85105246 10.262225 -2.892592 0.13250603 -1.5147672 6.9507065 -6.6296196 1.2581524 6.077784 0.570721 -0.4148974 -1.3874514 3.7563915 5.3282986 8.653829 8.985938 4.8266826 -7.45015 1.0159514 3.575835 6.448134 1.8598948 3.1386573 3.4429893 3.1617713 2.2964842 7.110571 8.274578 5.019117 5.1642466 3.3089352 0.4385816 2.024554 6.832105 -0.2380427 -2.963714 -6.424144 -6.47613 2.2878888 2.6588955 0.44673213 -6.0011454 -1.1258743 0.6534035 5.2745237 -5.973273 -4.6478662 1.4086825 -0.23504381 -7.4103208 -4.8534184 1.1627655 -2.371003 7.3645396 -1.353918 -2.2641463 3.288691 -0.16572574 3.3110137 3.6664822 5.764414 0.5911439 0.106102526 -7.6056437 -5.5820913 -1.6345345 -3.6406338 1.7816848 -4.737858 -0.63696146 -1.6187463 5.7908273 -3.3824253 -5.409915 5.0375147 0.76445544 -2.290149 4.4829984 -0.41774362 8.7869625 6.7915034 -4.827675 -0.21148793 2.1496212 -5.2435746 1.3517807 -4.219488 0.003778696 -4.6583915 -2.5202992 1.5823946 -3.5315833 7.114782 -1.3017514 -3.6124918 -2.000989 -2.197662 6.2306623 9.304851 -0.81489456 -0.6536596 -3.6855633 -3.073203 -7.8273873 -8.891836 -3.836513 1.2041703 -0.6021595 1.3916588 -8.498476 -12.180693 -3.2678804 10.633533 3.6659818 4.450445 -1.2671685 12.7997265 -1.1600082 -4.1892724 -12.53532 0.80172986 -2.7190557 3.1095624 5.5064178	Lithocholate is a bile acid anion that is the conjugate base of lithocholic acid. It has a role as a human metabolite and a mouse metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of a lithocholic acid.
854158	2.3114805 2.1592774 -1.4671882 -0.9642412 -1.6900098 -1.1427866 -2.0095284 0.35066333 -1.5241798 1.5185553 0.7982588 -1.7205442 -0.5588962 -0.1437951 -2.1331694 0.6188548 3.071629 -0.016408965 -1.096088 2.5264192 -2.43732 -0.14141479 -2.547401 -2.2166107 -1.6730838 0.58073556 0.62698025 2.651034 -0.79070026 -0.30005226 0.4201163 1.4457539 1.1300399 2.5734375 3.0478554 -1.1908894 -0.9252319 0.6270303 0.31665504 0.4094466 -2.2956936 1.1613673 1.5247009 0.73766553 -0.5410449 0.23399092 0.044970214 -0.40573946 -1.5305572 1.1433504 1.0040767 -0.8059609 -0.18694015 -0.08657477 0.18847373 1.6910853 0.8793006 1.1362556 -2.439623 -0.033701494 1.2585276 -0.16153702 0.1983955 2.1354477 -1.7344763 1.1983635 -0.19103797 2.2044487 0.40333253 -0.9668236 0.047944866 3.4104097 -2.4587438 -2.3047647 0.51102316 -2.192273 -1.0735881 2.5481038 2.5154681 2.4561932 -2.6756847 -2.4528828 -1.4515799 3.4831445 2.7849069 -2.7748158 0.8625225 -0.5839396 4.2930913 -1.7724853 0.0012761541 -0.26889646 -1.9980245 2.7484784 -2.7377872 1.8531675 -1.890988 -2.2955613 -1.7913418 -0.0550062 2.0255864 -3.1021001 -3.4879348 -1.2304703 3.0822692 -0.35804212 -1.7696177 -1.7370924 -2.4489832 3.1563635 -0.6578095 -0.17618045 0.741317 1.23624 3.8389964 -4.011474 1.0271616 0.89643025 2.202335 2.4987936 -0.6099753 0.13586411 -2.7393522 -1.4444683 2.3288488 -3.3132365 5.014892 1.429067 0.16800545 2.5221765 2.4723866 0.5332552 -5.1453705 3.9439456 4.5880647 0.3724457 2.0149653 0.6920928 2.947904 2.9609587 -0.5054611 -1.6053219 1.0632306 3.1257844 0.9673858 -0.889673 -1.984844 4.1437707 -1.5173693 1.381523 -1.3245753 1.0844914 -0.8547971 -0.9665766 0.56234044 -1.6044861 3.2901328 0.66188264 1.875934 -2.1236746 -3.4501169 -1.0187143 -3.8288023 -1.0590065 -2.0916471 -3.2412376 4.192352 1.622442 -0.6878996 -1.2658935 -3.0560217 -0.42876625 2.1725366 -0.7576938 0.53906834 -0.7316391 -1.0032545 3.1106513 -0.85462683 0.30975533 0.8207224 0.37394726 -1.6311986 0.67760646 2.7005038 -1.3285178 0.33568528 -0.72783273 0.42509642 0.775563 4.2433457 2.3235226 2.2170072 -1.8213599 -2.7175686 1.2058583 1.5982916 0.17513984 0.39569324 0.7380286 0.7008402 -0.99051666 1.4246515 2.2122235 0.79145163 1.8300703 1.1457188 1.4039161 -0.9379602 3.6633377 1.2395021 0.30225956 -0.40387845 0.17614321 3.6178484 1.131165 0.19905102 -3.2464235 -1.573434 0.88160294 2.5960052 -1.3998073 -2.0515003 -1.2365208 -1.3642482 -1.357208 -0.82326937 -1.874826 -1.9581865 1.4494146 -2.8753836 -0.69679964 0.18769222 -0.33075494 0.71657366 2.85686 1.110492 0.9117447 0.899912 -1.0085223 0.6006115 -2.166326 -2.6377935 0.85739845 -2.8910704 -1.6563355 1.5748764 2.1304526 -1.06072 -0.04529938 2.7702892 0.50610226 0.62874967 1.4853157 -1.2854729 3.2815342 2.922551 -4.6049185 1.2873888 -1.4098585 -3.5874782 -0.38538766 -1.844145 0.13917816 -3.1949227 -1.2638162 -0.2097227 0.47811365 3.2190993 1.047467 -1.5625647 0.6082334 -0.100137025 1.2329475 2.3579671 -2.4873555 -1.4834646 -2.2122731 -2.3610997 -1.6271405 -3.1999009 -2.5304854 -1.318407 -0.6378269 -0.14456236 -3.8819883 -1.5024911 -0.98852676 1.8110971 -0.7626043 1.3406554 -2.623961 2.8919206 0.10185525 -0.3038673 -3.322486 1.1583618 -1.2920197 0.18771571 2.2268634	(R)-nipecotamide is the (3R)-enantiomer of nipecotamide. It is a conjugate base of a (R)-nipecotamide(1+). It is an enantiomer of a (S)-nipecotamide.
5283493	7.4240885 15.792846 4.306233 -11.840872 3.0283947 -12.573744 -9.097526 9.419817 -12.131864 10.658594 18.547586 -13.683232 5.45822 -2.5545406 -1.3835073 -7.1466694 4.556613 12.86454 -22.94429 2.5774355 -7.503027 -5.23062 -0.22231811 -21.951405 -9.0130205 11.864847 0.5843023 20.742252 -12.132804 -12.296783 1.3258965 -9.854447 -5.337906 10.679218 21.195923 12.09662 -5.7094193 25.221283 -2.483444 11.072868 -2.054114 -16.480705 -4.4861445 -7.4875917 -21.114313 2.1332111 -2.1579866 6.4199653 -3.406459 11.025195 17.161312 8.646947 13.142534 11.650824 9.383663 -14.691816 0.98932844 -2.0159159 -1.8139334 -9.632577 -2.5862474 -20.318851 3.294375 26.624458 8.114237 2.6776109 2.2237968 -3.0248537 11.371036 -8.174364 3.2893827 -1.3791897 -12.501768 9.931287 -4.10028 4.672778 -7.385963 16.40223 6.3042397 6.1447296 -11.99007 -1.7004536 1.9170091 16.936726 3.7092938 -0.8450173 5.4593496 6.0423217 25.770798 -15.80304 3.9372268 9.645409 13.976309 -3.6832936 -3.8402407 -2.4764855 5.404457 -2.13734 11.306569 12.372053 12.02109 8.606629 -10.948727 -2.3364267 -18.518478 8.943469 3.8043358 -0.36639723 8.326304 19.838234 -10.608662 5.5853276 -20.359663 -5.081378 2.6211512 2.4529264 -10.040367 9.670834 13.601444 17.413761 26.408218 4.464938 -8.535304 -0.06766395 13.459477 -35.46224 20.231384 25.923096 -1.7228408 20.138596 23.120468 -14.189262 -9.9359865 11.052861 18.932266 -6.041179 8.892338 5.0257573 27.353703 6.6282682 -10.171275 0.67246616 1.4875433 9.675094 22.8769 -32.05573 -8.984128 25.878588 -19.690872 2.1740878 5.8749065 0.5436201 -17.574154 4.376079 -9.593762 8.300597 10.608058 22.901165 32.047432 -5.703765 -23.211868 6.5296445 -11.9165535 -13.117614 17.753832 0.24397118 13.196623 19.911848 -11.418883 13.756409 8.547812 17.657751 -1.0866729 3.2575562 -3.7463896 -0.7078252 29.457386 9.194161 -19.63399 -19.804245 1.5172268 3.8765023 -9.636952 0.7089325 16.267378 8.416549 -3.4907782 -0.7691682 10.1958 14.809318 5.503956 26.543102 -0.7833829 -2.9675934 0.7806436 6.4656477 7.6304874 11.908405 8.74984 4.335811 -12.035842 -1.1689651 8.145121 6.3470793 7.162603 -10.965413 1.1613141 -2.9297113 2.4482362 2.0669637 -9.548212 0.20358622 11.437095 -18.731625 2.0080078 -2.2002428 -6.7404966 -7.22449 18.92985 -6.5260816 -8.625879 14.60535 -12.429477 10.218043 -36.476852 5.3351617 -14.675638 -0.8288792 -11.179144 11.817651 6.273498 6.4772177 -8.838653 -11.545437 3.528568 2.6604567 25.998001 -2.8747563 -13.088803 -4.5955315 -1.9747969 -2.876301 6.4437723 -5.681491 5.7697315 6.2971206 0.8579068 -2.8507075 -6.389404 19.8926 14.921267 0.0051760226 -1.6847601 1.7981805 6.0994473 -6.9324594 14.570177 -15.64786 -14.643584 -8.930387 7.1132646 -11.229174 -3.2502804 -10.019455 13.258273 -0.32553992 6.5283055 -10.098116 15.809826 -7.4486194 -10.867353 -4.137292 4.264836 1.7603862 3.2978215 27.354923 -6.63442 -9.149504 15.244404 -7.0463967 -9.088291 1.2372566 -9.317235 -1.9207006 17.735317 9.628349 5.076173 -8.527843 13.058517 10.737029 14.865511 2.960626 13.2296505 -2.8197076 10.655021 -10.673049 6.241609 1.4009407 5.117102 9.579208	1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It derives from a heptadecanoic acid and an arachidonic acid. It is a tautomer of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.
21580418	2.2891252 5.9189777 -2.184126 -2.911822 -8.854563 -4.133382 -3.8941112 -1.800646 5.9748893 7.27462 10.62687 -8.329482 -2.5664463 15.372743 2.926751 -2.4130785 18.814072 -2.9399114 -14.332547 4.3227506 -0.35234624 -16.884878 -6.8207207 2.7290401 -6.4218917 -1.5789206 -1.54602 13.209735 -1.5967183 -9.922808 0.5633277 -1.9018162 -1.6218734 8.863165 9.013865 2.1266956 -4.0626783 7.1486936 -5.5092764 -0.542622 -3.752435 6.786338 13.940845 -9.44238 -3.1224754 -3.9973164 -0.35922462 -0.40450665 -1.7079539 2.8718567 9.096856 -7.1361866 5.6147895 4.663614 0.29256088 13.174293 -3.0619173 5.3783073 -2.613915 -2.116923 8.885897 -4.369886 -6.722889 15.048121 -5.780103 -5.2184854 6.7145705 9.102027 0.37086284 -0.8357887 -5.545166 0.48937222 -9.927799 -1.5252674 5.434668 -4.626361 -2.2461345 12.091095 6.6746125 10.814081 -1.6617063 -3.7367804 -1.6946111 11.123875 2.2238503 -4.210439 0.50611866 -5.670251 10.862173 -4.430885 2.5392745 -0.059465796 -3.5809636 2.3974953 -2.4844995 7.999625 3.3817647 6.240702 -7.5240707 -3.3396332 0.69859314 -13.424606 -8.399589 0.8184377 7.523484 6.9323354 -3.5997176 -12.61469 -3.0883796 9.902376 -9.592441 4.323219 0.12951058 -3.7490175 9.007256 -3.4075131 0.3906349 -5.9153304 5.7875314 9.310783 3.497495 2.1189797 -5.112376 -2.416892 12.078114 -13.336281 9.731328 1.29263 -1.600031 10.27144 1.8380635 -0.4745878 -9.944782 2.944515 14.042594 5.7452717 2.7515233 4.549112 11.662147 12.466908 -6.4782667 -2.4738793 -2.2654586 3.1870317 5.740666 -7.7739844 -11.055159 4.194984 -5.540063 -3.737473 -3.2737224 -2.6780043 -13.455209 4.3093166 4.5604887 -1.7239405 4.2983537 5.22551 7.067364 -7.1853924 -3.4179912 3.972635 -4.931886 -4.06541 -8.440216 1.220081 14.059561 5.1840076 -12.347315 -6.6453404 3.2546885 9.323206 1.0780971 -0.340319 -3.0435183 -4.860444 1.9511905 7.4308987 -1.3125263 3.89831 -3.3965971 2.631535 -10.096124 -1.5084713 4.417655 -1.4736178 -15.0557165 8.343344 4.024839 1.2115226 9.239069 4.7511306 3.651501 -7.0126767 5.453035 -0.19361162 12.733344 -1.5148367 1.5908922 2.5124664 0.5665845 -0.8691749 4.181678 11.665334 2.2854838 3.7672327 8.786745 -2.3379538 7.6624265 6.2736773 1.1903769 3.7672946 -5.223146 -8.803965 5.449643 0.40108195 -1.447044 0.40782183 2.1393042 4.167761 5.042393 -7.178741 -4.65302 0.2959532 -5.060885 -9.031515 2.111449 1.7579385 2.064193 3.418212 2.5569198 6.330253 2.8470469 -7.556262 0.20851986 2.810988 3.0996468 -2.3977659 -4.311953 -12.824602 -2.8527017 1.1198547 -8.502133 1.563056 -7.126002 -6.043354 0.878396 5.8888516 -3.9712503 -6.851389 2.6684456 2.3315217 -5.3248777 -1.2848645 0.34997723 8.108362 5.8606887 -2.2147162 3.2868 -1.7416369 -7.5789394 -3.3422458 -7.5682664 2.5570207 -4.8309636 -5.071805 3.08495 0.821747 3.6028984 -6.053347 3.9293487 -3.1258254 -2.304141 15.908431 5.8312726 -0.9858034 0.07074478 9.0448265 -1.4916463 -6.7173786 -18.135286 -4.6407228 -4.4920993 4.0053864 2.2471821 -5.143687 -9.80104 3.2215326 12.684289 4.087782 8.051509 -1.9591557 19.167665 5.086585 -5.7233543 -13.594078 4.77466 -3.1336436 3.4809768 11.098702	Berkeleytrione is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, a tertiary alcohol, a carbopolycyclic compound, a beta-diketone, a methyl ester and a tertiary alpha-hydroxy ketone.
7021866	-1.734691 4.004135 -0.010180652 -6.0509543 0.6284251 -8.148156 -1.9761515 3.139751 -3.7792363 0.9984962 4.6954126 -6.614971 0.64337915 1.6158059 0.479632 -1.9978325 -0.059952192 -0.12205995 -8.476826 4.301754 -5.719679 -4.7339473 -1.8942307 -6.2019024 -0.1370863 0.8357854 1.5440803 3.076972 -3.0905764 -4.497813 0.02601545 -2.9689152 1.9081153 3.129084 1.1149393 3.938433 0.0016940162 3.0935674 0.8120649 4.4277496 -2.6240308 0.625551 0.1379736 -2.4062617 -5.165285 -0.9729692 2.6732965 1.194186 -2.526058 5.885652 4.8657117 2.4239583 0.35837144 3.0121217 1.554311 -0.14532033 0.057522506 -0.7759864 -1.5879507 -1.3919827 -2.2143974 -2.4755433 3.751237 2.920178 -3.9485755 3.2366092 2.4653933 1.1442544 -1.2502985 2.5156095 0.85504276 3.8935714 -2.9621506 0.75764406 -3.2282596 -1.3079696 -3.5474968 2.4551017 2.1113098 5.3001275 -3.645177 -3.9490006 -0.6538129 1.9158565 2.6671288 -2.236649 1.3876587 2.4272013 5.6026235 -0.52837926 -0.34424996 -3.1454484 -1.6829426 2.4424477 0.24530676 1.1405715 0.6730558 0.029486865 -6.245045 0.786389 1.6761591 -0.06171076 -4.79972 -4.049832 2.2210922 -1.5986724 -1.3079271 -0.30229303 0.44626406 1.6598362 -3.9500058 -4.471216 -4.070992 -0.5317795 3.5693684 -3.0147746 3.216812 2.5665765 2.0139987 4.7730536 1.108602 -0.04375765 -5.98276 -1.2938986 5.099082 -4.861288 5.2815137 8.2683325 -0.63506204 0.4781004 6.425901 2.1213658 -5.5971284 3.4304342 6.539311 0.9601975 -2.60834 -2.4059563 7.9832196 0.61853087 -1.5432262 -0.7637907 1.7476187 4.837043 10.233105 -8.162004 -1.7529128 3.7027166 -5.761065 1.6831893 5.9644814 -2.4680817 -7.2409625 1.9490646 -1.8404666 1.6825283 6.013325 2.7444544 3.464501 -4.2839537 -4.81312 -0.5455201 -2.317012 -4.533172 3.667684 -4.7175684 11.383173 2.509976 -2.650784 -1.1788605 -1.0645368 2.755015 4.319907 -0.6380952 0.25963157 -2.6097674 9.67575 4.1379976 -7.7701716 -5.881395 5.672534 -2.4815788 -6.520254 1.0522668 5.1727014 2.1154995 -3.0583203 0.5004259 1.6296543 2.657469 7.2059236 2.681607 1.647042 -3.4921973 -3.8712907 1.0766518 2.6864743 1.6278504 0.45400393 -2.3846884 -2.692681 -6.2407055 1.690903 2.9188066 0.6307895 -1.3077153 2.3278346 0.4546868 5.125477 3.5435278 0.87646496 3.2265294 0.7552512 0.11578891 2.6449153 2.668938 -5.389987 1.5059702 3.0256882 -1.9494207 0.19147955 -1.8829389 -4.9234033 1.9264957 -7.82732 0.57894015 0.36510083 0.74913055 -3.7434773 1.3547655 1.2751818 5.7818556 -2.927013 -2.5235324 -0.479064 1.1641034 1.0968636 0.58178633 -0.8124221 -0.51079327 1.957967 -1.6372691 -0.9671452 -0.50829595 1.9629419 -3.5908937 -0.328841 -1.1768638 -3.7361717 2.6308303 4.1467657 5.1277313 -0.3749099 2.0489645 -3.2539372 -0.4988653 5.252615 -4.687559 1.089845 -2.00831 -0.4041135 -4.898301 -2.098569 1.4764526 -1.751489 -0.6190673 2.6287887 2.407437 3.7671316 -0.5166653 -0.56782407 0.33047295 0.85111463 5.474474 8.377204 -1.6562854 0.56623554 2.0318415 -1.2252382 -0.43785724 -5.489778 -3.6534994 -1.9243143 4.3413215 6.075582 -2.5971813 2.6782637 0.97864825 4.905438 -0.5461326 6.389898 -1.3794476 5.6563125 -3.0405242 -0.55909216 -5.16867 1.4351597 -0.7299176 3.4669404 3.0641413	Ser-Tyr is a dipeptide formed from L-serine and L-tyrosine residues. It has a role as a metabolite. It is a dipeptide, a member of phenols, a primary alcohol and a secondary carboxamide. It derives from a L-serine and a L-tyrosine.
969516	-1.1121322 4.509949 0.37917906 -4.8977246 -0.29964465 -10.701513 -8.046403 1.1936339 -4.901291 4.427315 14.876509 -10.551852 6.0900097 10.032151 7.623292 -1.6772488 5.505291 1.5316987 -13.620972 8.44763 -3.147468 -5.7679124 1.8654599 -10.600804 -2.3182619 0.024539575 3.5931401 14.673446 -4.3007593 -4.684391 0.30908984 -3.1875744 3.3443809 5.028101 4.601041 6.0621758 3.340767 4.5832987 2.2406814 0.82635736 -0.8730905 2.6336856 -0.73482835 -7.351823 1.6055416 -3.8063588 7.1362586 -5.9658375 0.18751666 4.3396363 9.016252 0.23100936 1.4470366 3.7321434 -0.9901069 0.5840044 -6.538183 -1.9200283 -1.0522957 -1.9505149 -3.7894576 -1.0920048 -3.2493186 4.758244 -0.56311905 -0.80218935 1.1070429 0.863028 2.335283 -0.09955813 5.1057396 0.53361297 -3.7438982 2.03354 -3.8862672 -4.1729207 -11.6332035 11.225716 9.0202465 10.491594 -0.38826907 -5.447164 -0.87963665 1.2777824 2.0013425 -2.891669 -6.7634277 -4.5540996 11.000557 -4.3465643 -1.6801709 -5.0413427 3.8540392 1.8969766 2.0234349 -0.010882199 2.775036 -1.7984424 -7.061723 0.2662702 2.1197252 -6.7092104 -7.1042833 -3.310233 1.1203899 3.6584797 -0.6830946 -8.886609 4.2998233 1.6921688 -3.6688797 -3.5110068 -8.951093 -3.9737618 7.669455 -2.4400947 1.6106923 4.2561097 1.4267279 7.331167 6.6700463 -2.0247822 -1.5861049 -2.659778 9.637795 -11.787893 7.652643 7.883197 -5.639785 3.4959717 3.7267385 -1.230739 -10.890308 1.0062528 8.572338 4.9500775 -1.8804383 -5.236224 6.8973856 8.65238 -2.4105198 0.91863155 -1.7131045 3.9812868 10.356025 -13.473446 -3.9156976 2.1276298 -4.6777573 1.6576055 6.4920154 -3.421001 -13.568333 3.4368632 -1.7842772 3.7118046 3.5122292 1.1121314 4.977753 -8.751619 -7.1280427 1.983675 0.6183718 -4.1180344 11.31936 -2.7506225 9.411886 9.404875 -4.830213 -3.1932058 0.22538792 5.8642344 5.338008 0.65620935 1.9959669 -0.9545649 7.2329807 2.252757 -6.5024114 0.059009925 7.6002398 -3.373115 -10.826801 -4.044007 4.5482855 -2.1796846 -9.74352 1.6323868 -2.11859 2.2428846 5.7936783 0.63843304 3.8243198 -1.1405699 -3.1888313 2.9302661 8.93464 -2.82792 2.2167807 -0.3158652 1.3394438 -5.9482713 3.5060713 3.0533216 -0.13914832 -2.222601 -0.09670419 -3.314847 7.491025 1.5238425 -2.6518846 6.3519707 4.4304357 -3.6710129 6.312748 -0.16637322 -2.0901105 0.53639406 1.1167135 -3.0969872 4.0189934 -2.397432 -10.058157 0.99010056 -8.052699 1.8709271 4.563374 0.23380217 -0.3205986 -2.3607268 5.0691633 11.539081 0.06315005 -5.068269 -3.659192 -1.233817 -2.5289154 -1.6000466 -3.8751688 -3.9058263 -0.46414188 -3.4696083 -1.7309023 -1.6172181 1.4532833 -0.033860326 -0.40036118 -0.017292257 -3.9734943 3.6317396 1.8689643 7.2169857 2.986364 0.34955245 -4.125165 -2.6314194 4.2768416 -5.14125 -0.23929752 -6.8866186 -0.19724512 -8.604679 -7.2328577 1.3434577 -7.034566 2.3075085 1.9727066 1.2211195 1.1796951 2.2443364 0.8097735 -4.613435 1.9708434 9.586077 5.3272896 -1.5248077 3.65293 7.029097 3.6539 -0.8800825 -12.017047 -2.3179698 -6.1605096 6.771355 5.3625298 -2.7199805 6.7988243 -0.8905938 6.0307813 2.1988502 1.2104874 2.1535423 5.1356316 -1.9356663 2.3928702 -3.9928203 2.3728828 -1.4697833 3.6448784 7.241068	Curcumin is a beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa. It has a role as a metabolite, an anti-inflammatory agent, an antineoplastic agent, a hepatoprotective agent, a flavouring agent, a biological pigment, a nutraceutical, an antifungal agent, a dye, a lipoxygenase inhibitor, a ligand, a radical scavenger, a contraceptive drug, an EC 3.5.1.98 (histone deacetylase) inhibitor, an immunomodulator, an iron chelator, a neuroprotective agent, a food colouring, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor, an EC 1.8.1.9 (thioredoxin reductase) inhibitor and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a polyphenol, a beta-diketone, an enone, a diarylheptanoid and an aromatic ether. It derives from a ferulic acid.
72193735	-1.3434311 5.8687005 0.007813465 1.1066433 0.15259552 -7.402245 -1.0676745 1.2357813 4.0901685 1.6641474 -0.22354254 -3.5994658 -1.4178962 7.9601855 2.1422741 -2.1426013 3.1209545 -0.50290513 -11.610697 5.934913 -3.470534 -5.391183 -6.610574 -2.5574722 -4.5305257 1.1883492 -1.4872369 2.7528427 0.09487297 -4.391469 -0.04885882 -0.92979157 4.2824073 4.394723 8.094199 0.996459 -0.43393221 3.354649 1.2094696 -1.0440601 -3.1053996 1.1405213 -0.52342224 -0.64190704 -2.2169998 0.18942025 2.38571 1.3035443 -1.1478301 3.9428504 4.65864 -2.9508104 4.470442 2.3755984 3.5600119 -0.7466635 -3.0682452 -0.28806677 -3.6487575 -0.97497815 1.0603535 -1.9966717 -0.4064806 3.126792 -3.5669923 0.778736 -0.71189326 3.5335243 -2.7769375 -2.2912629 0.25904068 3.6778715 -3.9039943 -2.0562694 0.23307616 -2.232889 -7.2337933 5.119255 1.7893301 4.2257195 -0.34689206 -3.9682345 0.1285165 3.5335217 -0.8793705 0.008414313 5.4498124 -0.33448127 4.26886 -3.2773104 -1.9214166 -1.7977209 0.20879903 -0.10993427 -1.6260428 0.9489357 2.370039 0.4531533 -2.3933508 -1.8666831 1.9106536 -2.3010538 -7.422747 -0.6833945 6.391599 0.75227916 3.1127675 0.39887735 -0.10434226 4.215039 -1.3887458 0.30697113 0.18025434 -3.4103765 8.240877 -3.8322353 1.021148 -0.42867756 5.6961513 6.1287074 4.9133506 -0.9660241 -8.6165285 -0.6477466 5.2333355 -9.581571 9.726106 2.887569 -1.79376 6.038403 2.9528756 0.95801663 -7.607544 5.4191256 14.173169 3.0099933 4.2950964 -3.044577 7.176194 9.573364 -2.7118034 0.90538836 4.0403376 4.51115 10.097721 -1.7346715 -5.240739 7.1658635 -6.5034013 1.457921 5.6688533 1.4156103 -11.729675 0.3348293 -0.9830653 -0.5724477 9.114451 2.8879733 6.5730314 -5.666987 -4.226734 2.1039946 -6.290377 -0.36466336 3.5092463 -4.60964 13.301535 3.2414322 -3.3552277 -0.7757179 0.79328775 1.6526201 5.5236344 -3.1591768 0.5193174 -0.0022914156 3.5378296 3.3567286 0.7498376 2.8583407 -1.7270153 -0.8682716 -4.3838415 -3.2221215 3.3500457 -5.2355847 -1.8485568 -0.7189072 0.7619552 -2.735308 8.664995 2.9642248 0.06743309 1.1371759 -1.9451293 3.1794348 2.6857057 -1.2974163 0.28841835 -0.17932566 3.1951482 -5.36596 3.7597754 5.9004774 2.7758944 2.8087394 0.43087697 -3.023717 2.8699472 4.0064106 1.4703147 4.453373 0.18729793 0.044930972 3.1130507 3.4012494 -0.11622984 2.5499842 0.6453981 -2.4675035 1.4266126 -7.1828218 -1.2019762 1.6013252 -4.2333207 -5.344168 -2.0852768 -3.693036 4.077606 -1.8770134 -0.2844633 2.3251452 3.442224 0.8366854 -1.2122251 -1.3249346 2.9729652 0.13902897 -2.8034587 -2.5212028 -0.43888018 -7.4158673 -5.8030815 -0.08974875 2.736557 -1.325421 3.1920998 -1.231662 -1.6890329 -1.3398275 4.057624 3.524207 0.07812055 2.8293855 2.0936415 3.8742938 1.9082493 -8.799088 -2.3971884 -1.8722132 -4.361414 -3.7785249 -3.5228608 1.4063904 -3.3444395 -2.0486057 2.8095255 2.614323 3.8743212 0.40173012 1.4639502 1.4937695 1.3908321 4.5848513 7.4894404 3.4086528 3.327527 0.32223624 0.43686625 -0.40904656 -1.3658532 -4.526141 -3.07701 2.1503403 5.0546694 -6.628329 -3.3703651 -1.1382049 5.7344384 0.97452754 1.8593646 -1.7278081 9.107653 -1.2885247 2.9098003 -6.083618 0.052913256 -0.64955205 4.1127076 2.543588	Dehydrocoformycin(1+) is an iminium ion obtained by selective protonation at position 4 on the diazepin ring of dehydrocoformycin. It is thought to be the major species at pH 7.3. It is a conjugate base of a dehydrocoformycin.
8418	-2.6433284 3.2726626 -1.4281621 -1.5571214 1.2665161 -6.0551014 -6.0073447 2.995554 -4.3963513 2.5818942 4.03498 -3.920608 1.0644866 4.5599976 4.5777926 -1.4217651 1.5611271 0.9948868 -6.1374297 2.6277857 -4.1631727 -0.12505904 2.1320434 -3.953877 2.2427356 -0.7109582 -2.7836456 4.898543 -1.9967246 -3.694034 -1.843705 -1.897333 2.4867802 1.4498036 -2.156848 2.8901913 2.482633 0.6835515 0.2701223 0.7201741 -2.4524138 2.6130538 2.2649858 -3.3352218 -1.0180707 -1.9009246 7.510259 -3.4844255 -1.2561569 1.6960837 4.7091875 0.108110726 2.247995 1.3225975 -2.9742994 -1.1972874 -4.2832794 -3.9881568 -4.4769325 0.9502715 -1.2405852 0.6449441 -0.5786785 0.17475522 -1.4899036 1.0756543 -1.8304169 -0.15666026 -1.4240232 1.9587426 -0.061327282 2.8592732 -0.55711293 1.2063274 -1.6910926 -0.46512684 -2.514035 4.8017654 3.9536798 5.3993316 3.2610993 -1.3829947 1.6077042 -1.5367687 -2.3879578 -0.5696453 1.4235992 -2.9216175 4.9058075 -1.3780704 -0.95941675 -6.6240616 -1.3663601 0.7627922 0.9825632 0.8618881 -1.0815405 0.3447517 -6.120278 0.2825966 -4.9690948 -2.8069346 -2.215498 -1.3588787 2.151849 0.33295038 0.8597513 -5.283575 2.229615 -0.57410884 -1.7314416 -3.3159525 -3.0396757 -1.6642488 5.7213097 -2.7628021 2.7827818 0.23381624 0.34687793 4.437165 0.23525953 -0.9972933 -3.5231462 -1.2308588 7.2664905 -4.579081 1.2923498 5.4565506 0.5453235 -0.17493516 3.4669263 1.1399465 -5.0328116 -1.0654119 4.4455442 3.2511072 -3.1605256 -5.878527 -2.2529473 4.058122 -2.0209918 -0.14887126 -0.48274142 3.5496638 7.7141213 -2.9119377 -0.49433732 -0.35097122 -5.039031 1.6082182 8.976715 -5.494618 -9.933502 1.798017 -2.134196 0.29323003 0.9109629 -1.8337412 -0.6071274 -6.9836392 0.7935388 -1.902281 -3.054091 -1.7563409 4.7876644 -1.6901712 6.4485893 2.1499736 -1.7754736 -3.8574045 -0.7017022 -3.1234443 4.386518 -0.57905775 4.2454643 -3.6992261 2.755034 -1.5376313 -5.7038784 -0.20285824 7.6650167 -0.019454401 -4.5125017 -0.790454 3.4772387 1.4246963 -6.5952706 2.0228586 -3.6745224 0.1550469 6.630232 -3.583294 -0.9249423 -1.9383698 -5.2522736 -2.7550085 3.1894197 0.1626218 -2.1827612 -1.6416588 2.1450555 -9.044546 2.0088437 2.0118766 -0.029224632 1.7610744 0.91950023 -2.2138617 5.5657606 3.2419887 -0.7874466 6.315316 0.5852752 1.8011327 4.4548244 1.5125482 -1.8812405 2.8165774 -1.484624 -2.6381688 2.6700456 -7.6151094 -5.707919 -4.7139993 -5.297677 1.1551898 5.403713 -1.2644427 1.709137 -3.18154 2.2097611 8.538647 2.4366167 -1.9566898 -3.0501225 -0.45763576 -2.910375 1.446569 2.8830347 -1.2987694 -0.11958675 -4.3077836 -3.177433 -0.035306647 -1.7017163 -1.4512242 2.981832 0.011335069 -5.1605783 2.6325698 1.2476306 5.5153527 4.468376 -2.1646078 -4.3016195 0.78009385 3.0186088 -2.204428 0.51025385 -5.7836037 -1.5911536 -1.7622681 -4.422743 4.006261 -5.6130466 -1.0132376 -3.095116 0.5788628 0.35089737 4.942379 2.1986666 -2.1614747 1.6149983 7.321194 8.487607 -3.3996668 3.0014377 5.517505 0.43061215 -0.7168508 -5.417198 -6.86984 -3.5523255 6.7152233 2.5449617 -2.435551 4.5906386 -1.7019597 3.8781824 -0.63852024 1.2047048 1.3615625 4.2630367 -1.7431248 2.065463 -2.5632317 0.8361432 -0.12922332 0.70441556 2.9046886	Acene is a polycyclic aromatic hydrocarbon consisting of fused benzene rings in a rectilinear arrangement. It is an ortho-fused polycyclic arene and a member of acenes.
53477653	-2.1362062 8.832453 2.754351 -0.6943371 3.1558106 -20.147238 -2.3113208 0.18002544 7.1912594 5.160677 0.85721886 -7.7765055 -7.165033 9.018878 5.960595 -2.8036704 4.8356476 -6.08101 -23.325352 11.111378 -6.126306 -11.494865 -9.489689 -6.8515873 -6.746274 2.954852 0.48130506 6.8525486 0.28257507 -6.7180667 0.63311833 -1.2558907 4.1852055 9.518262 14.406037 1.3113722 -4.2780333 8.368503 2.532062 -0.30292478 -10.439878 3.3896556 0.7354693 2.3028429 -4.225033 -0.5500951 3.052338 4.16092 -1.5784843 17.381767 7.6918554 -2.1596045 8.832674 0.88955253 10.115141 -0.36368513 -4.4807634 4.455107 -4.5668273 -2.237853 2.1526153 -6.610397 0.35880613 4.8795652 -5.85316 -0.13723454 1.38592 4.4421725 -4.1748505 -4.8655257 0.963891 4.891425 -6.53241 3.6917655 -0.056816205 -5.5800447 -13.948771 10.708194 0.5385705 3.6482663 -4.672387 -7.096309 -3.2138226 2.31246 2.442991 -1.55865 7.859953 1.7100079 7.2161484 -3.678767 -1.0752401 -3.5975184 -0.7549982 2.786525 0.23526743 -4.469442 6.045216 2.1740134 -3.2175474 -3.2185285 5.334923 -0.5975187 -11.975932 0.092620164 9.722111 4.0672007 0.75538105 1.1660545 2.4575555 3.7786267 -7.310467 2.97976 2.6899621 -3.6608837 14.3159075 -9.368316 -1.0530708 3.813 8.905471 8.563966 7.9253283 1.5533618 -12.257186 -3.360558 7.4150043 -16.425009 14.31129 7.7465296 -10.014054 6.816316 1.8139948 4.182821 -10.311545 13.057091 18.764915 4.6215725 3.3173666 -3.8902755 11.019797 11.784608 -6.5271726 0.5423458 5.311867 4.2659473 22.080015 -5.4454155 -7.5536838 14.079881 -13.076387 3.4670253 12.202114 0.7489939 -11.033392 2.7162933 -2.1380954 5.400204 14.9629135 7.242003 14.8184 -6.981936 -13.798337 -0.0992561 -8.024093 -1.6247374 6.43511 -3.5543492 27.858225 7.4962387 -8.0069895 -1.8196692 4.969525 6.6027794 9.434683 -2.7414553 -0.20726508 0.27059352 11.338027 8.104229 -3.6871383 -0.09412995 -5.7709503 1.0921612 -9.019365 -2.0689297 2.8803337 -2.7018762 0.9113593 -7.853312 2.604041 -1.3379192 9.451918 2.6210523 0.8123479 4.4173636 -2.988289 6.5484962 1.2929959 0.12055981 1.8481244 0.0013956428 2.0602126 -5.94623 5.1183352 10.868917 5.3959727 -0.28160718 -2.1081111 -1.278115 3.7016697 7.1427536 0.7685553 2.4544554 -5.3386917 -1.1546727 -2.3585436 8.201675 -2.9189005 3.1978276 3.1849597 -8.142472 -0.5950228 -7.343005 -2.2642794 6.57817 -6.372194 -8.014875 -5.3460436 -0.44976354 4.9369497 1.4507473 2.5203762 6.1432624 3.076313 1.9511814 -4.1124063 1.348914 8.781299 -0.22027917 -9.034064 -4.8452845 -2.5084743 -4.838145 -1.7177405 -0.39705604 5.4977174 0.6270363 3.2496362 -6.607515 -3.2195032 0.041971248 3.916633 5.4757843 -3.800776 4.1819105 5.1275153 7.668877 1.4448051 -14.259699 -6.363457 0.048616618 -6.470743 -5.5227075 -0.9129582 1.1674728 -0.6138923 -4.7049184 6.524881 4.9228277 8.398304 2.1934674 1.2454661 0.93114 1.4312028 3.9621496 16.986757 9.345609 2.21012 -3.761714 5.1621194 3.773458 -0.6906494 -6.8600917 -0.024196148 2.637186 8.599121 -8.004978 -2.8991663 -3.783428 11.080418 2.772791 4.5216284 -3.193207 15.865711 -1.7652867 4.6667867 -12.242051 -0.049372062 -2.3951867 6.7888165 3.3510163	Beta-D-Galp-(1->4)-beta-D-Glcp-SC6H4-p-NH2 is an S-glycosyl compound that consists of 4-aminothiophenol having a beta-lactosyl moiety attached to the sulfur via a thioglycosidic bond. It derives from a beta-lactose.
136093831	3.6609437 11.145551 0.52280134 0.8758881 0.8419878 -13.729924 -2.2010074 7.471698 8.432307 3.4970953 6.9322996 -9.126865 -4.756702 11.319968 0.5259574 -4.6430974 3.62359 -0.26746807 -17.006044 7.7708054 -9.195733 -8.085571 -11.626379 -3.8480823 -9.637622 0.21879354 -1.5302974 6.651532 -2.8545794 -5.9588847 -0.11773122 -1.2476608 3.6409583 8.339078 12.470686 2.4537144 1.2476633 4.9737825 -0.8472917 -2.8991442 -5.8609123 3.0596814 -2.3173392 -4.452013 -6.431446 2.5971816 4.927386 0.020785242 0.45764765 1.3471484 10.914476 -4.9700875 5.6460905 4.2009945 6.5404572 -4.017112 -1.2822202 -2.7878475 -9.573908 -5.018707 3.955363 -2.6519334 1.9242438 6.0243597 -1.9308015 0.14493717 2.7938085 4.989745 1.4216427 -1.8723096 1.6537708 2.7189512 -9.459757 0.47264135 -0.10636244 -1.7227573 -10.418909 9.0362 4.899547 4.499726 -2.723554 -9.32083 -1.6935576 3.7589722 -1.6596557 -1.135217 9.586687 4.1289196 8.279449 -6.0186596 -3.427793 -1.7223775 2.2038448 -0.91934633 -7.0469217 4.012993 7.8791966 -1.6319256 2.783554 0.7525537 4.941667 0.57188374 -10.858603 0.34534878 2.6749468 -0.884772 4.293996 -1.6444279 1.7672004 8.435122 -7.7904954 -1.6506399 -1.2132527 -3.076148 15.920637 -2.3612268 -1.7297751 -1.9060682 10.204753 6.09205 9.306603 -1.6500585 -16.919401 -0.010088086 6.8856287 -11.428655 16.075436 7.6707954 -1.803991 10.647236 3.8817506 1.4467438 -12.242248 8.719647 17.888058 2.1058943 10.585564 0.67949224 10.853603 10.559154 0.74348736 -3.9988272 1.7429612 7.111186 14.61368 -2.8622437 -3.6390908 16.55088 -9.448413 0.96716386 9.132544 2.9121192 -16.538445 -3.0249982 -1.3052118 2.5083814 12.056376 9.02618 8.825541 -4.912716 -6.294382 1.2336986 -15.262457 -3.0961616 4.0787926 -9.788342 17.551771 5.2900767 -8.744564 -2.8081098 4.453874 4.9757285 8.828553 -5.9078426 0.012706839 -2.311049 9.4800205 6.4432435 6.009914 3.1009314 -3.9901233 1.112551 -3.9122798 -4.358123 4.823021 -5.6708426 2.0591025 -1.2098596 2.7213466 -2.3028424 9.168563 6.0144176 1.2297152 0.71321464 -5.9987707 4.1537423 1.2766569 -4.024807 -4.2659607 0.41295213 -1.0692781 -6.0791774 6.0709295 9.0138 6.1061754 6.136935 1.4423765 -3.1699905 6.5256033 7.7363396 1.9664875 1.60762 -2.394972 5.278012 -0.9839169 4.8007307 3.356188 3.733223 2.2101731 -1.242278 -1.0999435 -12.687794 -3.9555733 0.8183979 -6.4897327 -9.237654 -1.7995725 -7.441657 1.5381898 -2.9918654 -2.6046655 5.758125 1.0714003 0.4147588 -0.63495195 -0.587123 8.946083 -2.3954115 -0.3305456 -2.268476 2.4626262 -7.7031937 -4.4151096 -2.5275507 5.853372 -0.6118379 3.383312 -0.4193238 0.50503343 -0.4771106 6.660819 3.688008 3.266912 2.5941615 0.27625242 7.189143 0.28896603 -11.920908 -2.6197264 -2.4530623 -2.083587 -3.0308185 -2.799033 0.9517801 -0.31675553 -2.365507 0.626906 2.2112992 4.5540996 0.7072161 1.9980438 3.1209755 4.902804 -1.6384834 12.981879 4.3664513 3.7483857 -7.5870543 -0.6633838 1.1482205 1.26717 -6.3832226 -6.7024727 0.48542434 5.580574 -7.751304 -2.229211 -4.031855 3.6350887 -2.2853248 4.116082 -1.9490653 11.63765 -5.114001 2.9803271 -7.786327 -5.1547923 2.6086388 2.3026805 4.60423	7-methyl-7,8-dihydroguanosine-5'-diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 7-methyl-7,8-dihydroguanosine-5'-diphosphate. It is a conjugate base of a 7-methyl-7,8-dihydroguanosine-5'-diphosphate.
146037143	-2.7297876 2.6166787 -3.5264463 -0.65217376 -0.7862124 -3.2931924 -2.1630428 2.0206378 -0.45069844 1.7315545 2.8672917 -5.964386 0.14244875 6.7065377 1.7869233 -1.667136 4.018471 1.4757574 -7.270633 0.4630667 -2.3750982 -5.2749887 -0.30139226 -3.3830335 -0.20340994 0.033326074 -0.7492041 5.452521 -2.7276402 -3.7718391 -1.1813748 -1.7483867 2.2290921 2.6361468 1.5555681 2.6009963 -0.45758775 0.53065634 -2.2681508 -0.017977983 -0.45764995 1.8316766 2.4818594 -5.10329 -3.4125164 -2.1445553 3.150498 0.38343367 0.79724145 2.9234498 3.540097 -1.0224471 2.3593304 3.362989 -1.9140261 1.3702976 -2.6592367 -2.7413757 -2.2137618 -0.07112859 -0.9038465 0.6080994 -1.4836633 2.0405972 -2.0159426 -0.5129838 2.0851917 3.5401757 -0.83589727 0.76439625 -0.6054538 1.9527225 -2.9358919 -0.43753427 0.6971233 -3.1343274 -2.7385643 5.450372 4.7336836 5.278737 1.6360532 -3.2852547 0.5953452 2.3097796 -0.7142536 -0.2761652 1.54233 -1.6956651 5.3654613 -3.6118493 -0.11118758 -3.319133 -0.15933186 -0.023645673 -0.60266554 2.5130024 0.80382186 1.8327098 -5.192986 -1.2935272 -1.6846102 -4.993765 -5.6359854 -1.4532634 6.005604 1.548188 0.42446887 -4.4046297 0.0025162622 3.3510811 -3.9625285 -2.3346303 -3.6638782 -2.578137 5.337345 -2.4584835 3.799027 -1.885391 1.573 5.6199546 1.3858488 -0.60776144 -5.248062 -1.9652165 6.306712 -6.2291684 5.2418356 2.8815389 0.60903966 3.6202881 4.0450683 -1.2649266 -4.194958 0.217256 6.99563 3.169202 0.8777857 -0.73232746 3.5358703 5.253317 -2.274114 -1.7469718 -0.95478356 3.9553676 6.659965 -3.1095839 -2.3993878 1.8468957 -4.7094445 -0.6523381 4.1039634 -3.2127507 -10.952756 0.82878363 -1.220949 -1.0978435 4.4828897 1.0092316 1.656479 -5.5710363 -0.6025061 1.8397173 -4.00482 -2.0394216 2.2218919 -1.6882021 7.923751 3.0156817 -3.512741 -4.545568 -0.1534388 2.6367779 4.015986 -1.5237191 0.5646745 -3.920513 1.7162188 1.8476455 -3.116566 1.7719902 2.8228843 -0.69827056 -5.092777 -2.906924 3.6861315 -2.2262816 -5.5721064 3.948329 0.73531073 -0.11090943 5.9748225 1.0415294 0.6801774 -1.8772569 -1.9640435 -0.09780908 3.6217377 -0.31408226 -0.82189536 -0.5333849 -0.75068927 -6.634731 1.8727294 3.9778073 0.13607496 1.2148002 2.008763 -2.711116 3.9668977 1.9405519 0.7586359 4.8939395 1.2245586 -1.1948433 4.0205035 0.46310502 -0.9308998 1.491638 -0.8740439 -1.4654584 2.4744127 -7.019074 -4.6194525 -1.657084 -5.3833356 -1.7047794 3.8682437 -1.8031168 -0.37219012 -2.5327766 0.72570145 5.28469 1.4507508 -2.6159253 -1.9343953 -0.3604898 0.8828747 -0.49473614 1.0426348 -2.7529702 0.2519475 -2.7497494 -3.1383617 0.9654746 -1.2473438 -3.4061732 1.7468553 1.2747141 -1.9671131 0.5212966 3.4092705 3.8095512 -1.2102923 0.27306205 -3.3396964 1.6669867 3.6793978 -3.3632863 0.67769265 -3.876283 -1.6796564 -3.4102063 -6.2011147 2.1916368 -5.2734838 -0.9099126 0.17581946 1.734746 0.98755336 1.3406081 2.3133135 -2.0879567 -0.92265123 7.3396664 5.2566104 -2.437877 2.3861673 5.077254 -0.39193198 -2.6655083 -7.752798 -5.1319957 -3.5362606 4.1533117 3.405016 -3.0727887 -0.4743719 1.1900738 6.5830846 1.1775224 1.5563914 -0.65522736 7.4386425 0.09345482 -0.2935571 -4.143873 3.4592404 -1.0976127 0.52731603 3.1998003	Premycofactocin is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione which is substituted by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a biologically active redox cofactor used by Mycobacterium smegmatis carveol dehydrogenase in the oxidation of carveol. It has a role as a cofactor. It is a member of phenols and a member of pyrrolidin-2-ones.
53262390	1.6038572 8.678103 4.6018705 -6.3475785 1.3866029 -13.742426 -3.7021823 3.27903 -0.6400532 4.822707 6.659722 -9.048702 -3.1382015 2.1664088 1.4662191 -3.3221354 0.4496615 1.5222077 -19.651295 4.6187696 -7.7476783 -9.481615 -5.0366707 -12.47953 -7.261277 8.070507 1.9670196 9.581862 -3.7555592 -6.8510246 2.518749 -5.6225905 -0.6451912 8.418509 15.120881 5.408241 -5.512166 13.830284 -1.3597533 4.6784143 -6.569834 -8.399941 -2.0323904 -0.8845064 -8.728816 1.2794218 -1.7803999 5.675089 -1.5044658 14.706122 9.606248 2.4511886 9.2879095 3.6317017 9.45721 -5.554317 0.13696384 3.7254786 -0.8991275 -4.3924565 -0.17630011 -12.720204 1.7097045 12.655491 2.4981322 -0.20725888 1.6767405 -0.07011461 1.868385 -6.859058 0.89682627 1.3101586 -6.942947 5.838739 -1.8222739 -0.56823564 -8.315698 10.450563 0.066716716 3.3482366 -8.803369 -3.7222686 -0.07762486 7.917041 3.5325136 -2.1401608 7.500634 3.2649138 13.0689535 -6.145475 2.3858008 3.1572702 4.6476874 -1.8087715 -0.4056701 -1.5607642 3.437834 2.4260688 3.042296 4.3085294 8.880626 3.7276895 -9.663975 -1.4816197 -1.692073 5.689468 0.6111634 3.9204764 3.6004663 7.7766347 -7.04621 4.6519794 -5.1786127 -3.1458435 8.255122 -4.6274967 -6.065236 5.785315 10.690977 10.906249 14.909056 4.741589 -10.388515 -1.0190876 6.2457695 -21.22584 12.470339 13.414045 -6.0447073 7.9441795 8.91995 -3.5227282 -7.5383115 8.230146 14.891552 -1.1769243 5.948191 0.15250476 16.963577 4.707705 -8.703057 1.2550557 3.9886498 6.4918904 18.520872 -15.391155 -6.9073515 15.358976 -12.048494 1.7869133 6.3083735 1.5853975 -10.9101515 4.1792994 -3.7041047 5.722902 11.09648 13.167485 19.571157 -2.6361175 -14.739023 3.9923537 -6.382185 -7.257191 9.626649 0.37089524 16.53465 9.4772625 -6.9236155 6.8873215 5.552376 13.53775 1.5860971 -2.3476036 -3.7182198 0.7201464 17.263792 8.710793 -10.541119 -11.990944 -4.2233253 3.0123107 -9.335332 0.8849556 6.9285455 1.9016593 0.115219794 -4.1327863 6.4836693 7.0937195 5.073506 14.004207 -1.789803 1.015235 0.13643235 5.954105 1.4945204 5.6139865 6.0435085 2.2168348 -3.087693 0.30017442 5.0509944 6.9930673 5.1203322 -6.2742496 -1.6065612 -1.2761389 0.7882916 2.8919494 -1.6395024 -1.7084175 0.7608075 -9.196595 -2.9356966 2.974801 -5.024068 -1.120483 9.501509 -6.9966545 -3.6901965 4.492968 -2.6968005 7.5044203 -16.289593 -2.167872 -10.027646 0.31281686 -3.3990424 9.311717 0.48293847 3.0812016 -1.8046062 -2.4900746 1.4895391 -1.9461943 13.64794 -0.117766306 -10.40182 -3.179531 -2.9119515 -4.2186065 2.5859864 -4.097561 7.8581095 5.2184916 -0.63804895 -5.021959 -5.082408 7.288436 6.4296737 1.3976374 -2.6910155 5.849 5.829906 0.096759796 5.5236444 -12.5822525 -8.735532 -1.0045911 -0.711757 -6.3599186 0.52769566 -4.330023 5.967753 -1.2765522 6.7529526 -3.2246444 11.35463 -3.3789446 -3.8859165 -2.6869378 -1.1410404 1.3322444 8.521436 17.043604 -2.377574 -5.000374 9.263202 -1.0143172 -2.987018 -1.0746543 -2.5953772 -0.5700693 13.343462 0.68735135 -3.2139738 -2.3602626 11.360697 7.586741 7.820781 0.5590854 12.967322 -2.986285 4.6868787 -11.146273 2.1188588 -1.5528821 6.695048 4.8049326	D-glucosylsphingosine(1+) is an ammonium ion that is obtained by protonation of the amino group of D-glucosylsphingosine. Major species at pH 7.3. It is a conjugate acid of a D-glucosylsphingosine.
53474710	2.952074 17.623077 2.4142637 -1.2579651 4.515012 -25.497526 -2.7089086 10.614112 13.52774 7.709279 5.915895 -12.919012 -5.8757796 12.214203 6.28518 -4.67244 7.017792 -3.3738754 -30.612488 13.03379 -11.64386 -14.164098 -17.481195 -7.219727 -13.530681 2.486737 -1.612673 11.758351 -1.5591636 -12.006861 1.4777033 1.5960764 4.8721395 9.8787565 19.498243 0.7947551 0.2202727 14.21036 4.24433 -2.8542833 -12.691998 6.152116 -3.992556 -4.585326 -12.615793 -0.08812181 3.3214002 3.4961836 0.015785392 12.770555 13.936651 -4.0992217 10.029561 8.197254 15.674758 -3.471398 -3.6158366 0.03946154 -8.746052 -7.8280644 3.4577146 -9.066951 5.67961 10.266727 -8.536206 0.15677086 4.197069 2.930264 4.7602277 -0.2823521 2.2883632 5.375797 -15.498271 6.2631116 -0.4481789 -0.8746192 -18.109781 13.360895 2.5472286 5.8313966 -5.8980374 -9.049752 -1.1933999 6.0313735 0.13457859 -0.6009083 12.156655 5.163887 10.727699 -9.996632 -3.4891653 -3.0084443 4.5844674 1.0452775 -4.935287 -2.7133498 12.636309 -2.2110312 2.652319 -3.5059013 8.021686 2.1591785 -15.888033 -1.2047305 4.573174 0.38722584 4.3803554 -1.8130296 4.490418 12.535857 -10.523022 1.9186143 -3.3063917 -3.8579268 16.186644 -5.0765777 -2.1117911 2.9918065 15.3337145 9.726445 14.399209 -0.24629879 -22.677063 -1.8542107 10.410035 -19.394224 25.492424 11.53266 -7.0307937 13.926564 5.293018 4.3959875 -15.604645 17.350859 28.256962 3.5943813 8.652895 -1.4224846 21.082935 16.809256 -1.3187466 -2.6140976 3.6506095 10.323742 24.791023 -12.904522 -7.1732316 22.653572 -19.819666 3.4440284 15.2368555 1.8720813 -22.45065 1.1026953 -3.678433 7.2866745 21.559103 16.773195 21.481611 -8.241045 -15.465209 0.48081756 -18.427153 -4.389586 5.3642592 -10.994208 33.875286 9.291854 -10.98976 -1.6717298 8.551389 7.1238685 13.582528 -5.723094 -0.43790728 -2.0175445 15.933185 6.7621865 3.1556964 1.7879401 -5.397776 -0.55158687 -7.2712336 -3.8122835 11.257398 -2.0026662 0.42910847 -6.596401 1.1459126 -4.6067514 15.25078 6.9207835 2.7992463 0.4163448 -3.573666 6.3374615 1.2364137 -3.6267977 -2.2080965 -0.97157264 -4.0364656 -6.078475 9.826409 15.582341 6.6103377 2.7971077 0.9714276 -4.5538125 7.9070196 12.717631 3.9694455 2.6243966 -3.8160632 4.0005603 -2.2329113 10.690617 -0.6404536 5.1976643 9.598974 -5.1220264 -3.9539897 -12.511686 -6.7752085 8.633215 -10.149134 -11.139778 -7.217495 -0.6934013 4.9037848 -2.3812604 0.8918467 8.253167 -0.875806 -1.0077033 -3.2380042 2.480332 16.314535 -2.2987404 -8.740327 -6.4150844 -0.199286 -5.1131525 -4.774483 -1.5844015 10.20914 -2.3451607 1.086571 -8.15279 -2.5735521 -4.229118 8.352244 6.1037726 0.36909047 1.6240082 3.547474 11.360919 -0.5770019 -20.024078 -7.7252803 -1.4364148 -6.4333363 -7.3763747 0.55184484 1.1555471 2.9298184 -4.540609 4.516432 2.788527 4.115359 -1.7707269 0.42073765 6.119161 8.793322 -3.1831796 20.403044 10.163298 0.27896482 -11.953638 1.3543007 5.069543 2.7541633 -6.929663 -2.0768986 -0.84234524 7.805477 -13.247835 -1.590046 -9.363087 8.646138 -3.5836632 8.440364 -5.6882534 15.374771 -5.179019 3.558082 -13.23939 -4.000978 1.0266044 5.1078677 6.4359684	2''-O-succinyl-ADP-D-ribose is a nucleotide-sugar having ADP as the nucleotide fragment and 2-O-succinyl-D-ribofuranos-5-yl as the sugar component. It is a nucleotide-sugar and a hemisuccinate. It derives from an ADP-D-ribose. It is a conjugate acid of a 2''-O-succinyl-ADP-D-ribose(3-).
66855	-1.6328932 5.18424 -4.4781895 -5.1185055 1.6946352 -5.4138646 -6.051031 4.3783617 -1.8246658 3.3893833 7.417252 -6.493641 2.0263186 7.4108725 3.8493624 -5.3849325 1.1495836 -0.99449706 -10.393897 4.4605036 -5.38974 -3.7975802 -0.64341336 -5.319195 -0.7337423 -1.311392 1.5365456 6.372878 -4.280052 -5.5315905 -0.31071708 0.36174184 1.917434 7.559304 0.6740024 7.213663 1.794302 3.5606842 1.7724626 -1.3784361 0.43083584 3.724652 0.9828282 -2.8384175 -4.0254807 -2.2353547 8.175041 -3.61007 -1.198228 6.9249496 5.913267 1.3145347 4.9486237 5.0864725 1.1318543 -0.2223868 -2.3989804 -1.7137622 -4.7203374 -1.3740506 2.672322 -0.15900283 1.3453695 0.07194486 -5.5907187 2.0411015 1.236744 2.6591823 -1.1209934 2.4256942 2.9342005 0.11149386 -6.048295 -0.90412265 -4.6556587 0.4424123 -6.7843657 4.8109784 8.270723 8.09854 -0.042397633 -4.2735095 0.9697514 2.8233464 -1.5552559 -0.77664024 -1.8671138 0.45798856 6.7714286 -2.8642726 -4.361733 -5.0656233 -1.5912926 3.7603693 1.4126576 2.5782032 4.8616524 -1.0368235 -4.9785748 2.9766793 -3.6235878 -4.1894784 -6.3587165 -0.16873261 1.9627031 -1.1796242 -1.9793627 -4.619752 1.5912526 4.1278243 -8.950075 -2.021704 -4.711274 -4.7967186 5.179083 -3.199742 5.272934 4.3353086 -0.8171143 9.50948 4.133485 -2.7196512 -4.1148176 -4.4686217 9.0773325 -4.61729 11.159128 3.5114264 -1.0156238 4.8495855 6.020778 1.0380855 -8.477655 4.262202 5.922712 0.76619214 -1.29671 -4.3557754 6.357494 7.6667986 -3.3706198 -3.5752099 -2.6474354 3.3967302 9.016211 -7.2078915 -4.9232078 4.8884287 -8.154342 -0.24575599 7.349862 -4.63883 -9.000715 1.5105748 -0.58403075 -2.932107 3.6362672 0.80178297 2.2504463 -6.830253 -1.4594247 -1.9121237 -8.429492 -1.4152333 5.1859136 -4.1449494 7.4654126 5.019103 -4.165792 -2.7519765 1.8475668 -1.7054936 6.4580293 -0.57500273 2.221343 -3.0081298 6.9719706 4.1832676 -3.4455128 -0.69462913 5.6369557 1.5962031 -2.1603556 0.990146 3.200356 2.2496228 -5.3930492 4.1472735 -0.61801594 -0.16301894 8.841451 -0.34480628 -0.2967924 -2.042167 -2.35638 -4.1636434 0.4081669 -1.3112 0.52515596 -2.6361437 0.15827674 -10.108337 2.2557292 4.6849174 -1.4768825 4.585392 0.5313181 -1.2122102 8.094718 4.249662 -2.7446911 7.9039235 2.485014 5.4960866 4.5125766 4.343437 -1.6064417 3.3716938 -2.5777204 -1.3227129 0.666691 -8.7095375 -9.674406 -0.92491186 -5.8555336 0.114035495 7.349136 -2.863128 3.157856 -1.2631588 -1.3757718 10.473333 0.22883132 -5.37655 -1.057372 2.6827404 0.11781593 0.6881181 1.4230456 -0.6517186 2.389434 -3.3789418 -2.354196 -1.7835766 -2.1613243 -0.8495753 6.440319 -0.8871224 -3.575683 1.5403239 0.91161084 5.8231993 6.942394 -0.080139324 -7.0264597 -0.52188915 3.7817376 -2.0837708 1.8890502 -6.150925 0.19955327 -3.0139637 -4.4544086 5.3449426 -5.5192504 0.31894445 -1.9088054 3.6425667 0.8394108 4.156883 1.2564752 -0.6151233 2.753926 7.8507586 9.648448 -7.128686 3.7627778 3.8414273 4.262301 0.5498495 -7.351573 -5.1398444 -0.6899463 7.9796734 6.185947 -3.7024517 4.69028 -0.6141523 5.0993648 -2.3488295 4.6567197 -2.0390542 6.5089293 -4.3055487 -0.5631068 -6.1318064 0.033876956 3.7729716 0.48389637 2.1369524	N(4)-acetylsulfamethazine is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethyl-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the antibiotic sulfamethazine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines.
4398339	1.3860775 1.2282295 0.8550784 -2.0864978 -0.3645836 -1.5973793 -1.089284 1.6461747 -1.9487432 1.3993784 2.083272 -2.3227885 0.42581883 -1.0937407 -1.2446469 -2.3701599 -0.042105883 0.39368466 -2.2557752 0.006091329 -2.4779618 -1.9471449 -0.43133652 -3.3884032 -0.38806373 1.7172196 0.708762 2.0691833 -1.4159187 -2.8969479 -1.0072218 -2.7430322 -0.06774734 2.442256 1.6041908 1.3673415 -0.6672199 3.674073 -0.09535595 3.565135 -1.3508998 -2.0200198 0.6160135 -0.7034822 -2.8353307 0.7296411 -0.335387 0.3877845 -0.335453 1.2729802 2.4689698 0.73747957 1.9376245 2.688831 1.2181934 -0.9066367 1.4353571 -1.4879305 -0.5200896 -0.590277 0.078409284 -2.6564004 0.41567647 2.9325333 1.112257 0.33713892 0.46738833 -0.894784 1.4707658 -0.70051837 0.5952652 0.22351436 -2.2822726 0.04696895 -1.4783212 -0.47049913 -0.57231534 0.76682967 -0.033286646 0.22645195 -1.2638514 -1.8110354 -0.4582128 1.6987351 0.65154386 -0.23485866 0.043182127 1.7021284 1.7721486 -0.9335919 0.16252267 2.4532428 0.5019708 0.24440406 -0.41669855 0.59874904 0.9057741 -0.024472095 1.191926 0.8174578 1.329679 0.30027986 -1.4884335 -0.6613833 -2.9658282 1.3589857 0.33791757 -0.6818861 0.5029749 2.2619734 -1.3873433 0.7510327 -2.5565715 -0.53426677 0.3200907 0.12828793 0.8084511 0.6324519 1.6021724 1.9076096 3.4372244 -0.04568446 -1.494632 -0.8577259 0.33586586 -3.1147275 1.9588972 2.6292572 0.7835286 1.448845 3.1537635 -1.6955001 -1.9102316 1.2403002 1.760158 0.27679327 1.2981055 0.36323696 4.755593 0.4113806 -1.3535312 0.25682116 -0.44001615 2.0995612 3.062307 -3.9803004 -0.92286605 2.4834032 -1.2281728 1.0830262 0.17882076 0.32113692 -3.000078 0.1333886 -0.83119035 0.23853402 2.2794816 2.3636625 3.6220114 -0.3808881 -4.1069026 1.009627 -1.3657429 -2.461459 1.8810235 -1.6030296 1.7357563 2.3567731 -2.2334182 2.1319818 1.1781383 2.561446 -0.055050425 1.0044948 -0.41592342 -0.21199995 3.3920057 2.0430589 -1.7996254 -3.7010596 1.5407664 0.39767516 -1.560236 1.0774894 2.065778 0.44492376 -1.4527897 0.9256438 0.8396682 2.6142476 1.4774749 3.9732518 -0.5562978 0.14103052 -1.3923359 0.29119152 1.0128272 2.0180051 0.8981094 -0.29497355 -2.3888478 -0.43484077 1.0505457 2.3577616 -0.5068845 -1.4000847 0.6833068 0.65107304 0.48698303 1.2859356 -1.5324471 -0.33422622 1.0761528 -2.182195 1.4085215 -0.76810104 -2.5831537 -1.832667 1.7562987 -0.16845804 -0.713256 1.5115575 -2.0788438 2.048648 -4.803657 0.24135417 -0.38656193 0.34856498 -2.339339 0.6142959 0.0019943342 0.46644622 -1.816963 -1.739593 1.0070741 0.5621839 3.3731394 -0.65402347 -0.7686167 0.40145385 0.6900461 -0.16050753 0.47300196 -0.5053878 1.3127823 -0.46895546 1.0659077 0.59006804 -1.4105574 1.0421165 2.4929743 0.107418075 -0.98861635 0.5677636 0.36594826 -0.5575633 2.3866768 -1.3111444 -1.4252408 -2.075041 1.5141568 -1.8465495 -0.2777532 -1.2415085 1.0873976 1.0125995 -0.1050148 -1.7475479 2.5279863 -0.95235556 -1.2619886 -0.59840906 2.6012745 2.041099 0.44846737 1.6739047 0.13910191 -0.6126431 0.48360693 -1.0289901 -1.93121 -0.010398865 -0.7504731 -1.0737253 2.6582918 0.74514943 0.94672763 -0.9811506 1.646178 0.8056845 4.317504 1.2548332 2.222588 -0.8058879 0.42545632 -2.8291879 0.540312 0.21607552 1.9666338 1.7113276	Hexanoate is a short-chain fatty acid anion that is the conjugate base of hexanoic acid (also known as caproic acid). It has a role as a human metabolite and a plant metabolite. It is a short-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 6:0. It is a conjugate base of a hexanoic acid.
13846660	-1.3028625 4.038762 -0.5394398 -3.136547 1.4183104 -8.378793 -5.0542264 1.9444944 -2.4467235 2.5581543 6.121684 -6.399706 1.0796396 8.600348 5.3181014 -0.067108974 4.448268 1.3531471 -10.126765 4.03039 -2.487553 -6.7452927 -2.2291393 -5.351996 0.35008478 0.14669813 -1.7120652 7.340568 -1.2933657 -2.4477174 0.7059738 -2.8733642 3.3186274 3.0478349 1.1910527 2.582564 0.19846481 3.7242734 -1.0610065 -1.6950212 -4.689513 1.6492438 4.248145 -4.6040583 0.48661736 -3.0075212 6.280184 -2.0949411 -1.2417578 5.626284 5.67979 -1.0384319 3.0055108 2.3353877 -1.4262704 3.0253658 -6.5333667 -1.3993108 -3.057726 0.27917197 -1.4639317 -2.4619389 -2.7891836 4.5064125 -0.68141663 -1.116587 0.60393715 1.7475315 -2.3574445 1.8609343 -0.20567626 0.46111676 -0.1782609 1.9780118 -0.13764045 -2.87894 -5.247409 9.791386 5.6559377 4.9695373 1.4693248 -3.296981 1.1011062 1.1969649 -0.5970752 -3.058337 3.1917212 -3.7935064 9.257597 -3.4455261 0.6419912 -5.157721 -2.479215 -0.7219965 -0.7151498 1.3158017 0.7262686 2.1040688 -6.670655 -0.28397018 0.5430268 -5.796082 -7.8801584 -2.6710064 7.6886425 2.2235122 -0.32999438 -4.7134457 1.6821265 1.6842841 -4.0599613 -2.4522715 -1.1106373 -2.2433622 9.172872 -5.123192 2.6013324 -1.1539414 2.4521751 6.282944 1.107655 1.2124572 -6.166508 -1.0066894 8.118397 -8.216316 3.3020263 6.988971 -1.5120045 1.8581825 1.3824539 1.7414538 -7.394672 -0.06977495 9.4917555 6.043206 -0.21173933 -3.654038 4.7045403 5.14489 -1.7208018 0.44929928 0.04739847 3.0122938 8.472493 -6.2223215 -2.5099027 1.1603141 -7.036255 1.1985772 7.449683 -2.6595736 -11.10205 2.1053796 -2.613317 2.8603873 5.719015 0.6033418 1.0779037 -7.351959 -2.530063 -0.4055696 -1.5897642 -3.1698422 4.278407 -1.1359615 12.428064 3.379795 -3.3840861 -5.3481092 0.026775751 2.5864944 5.7622185 -2.089437 0.47535062 -2.5837436 4.2003694 0.4612061 -5.7762375 2.7231374 2.688306 -1.084888 -9.473203 -1.7210686 4.054538 -0.34791207 -4.9213195 1.2456647 -1.215459 1.1562893 6.5866847 -1.4072895 -0.868501 -0.65735257 -4.16482 -0.6118281 5.4960623 -1.0105884 -0.43601942 -0.08459689 1.8692024 -7.669266 2.1472363 3.488165 1.8839779 -0.9971191 0.504877 -0.7880829 5.321273 3.7071075 0.4425094 4.769821 0.56851476 -3.456732 3.6700232 2.0422723 -2.0841498 2.1572545 -0.5902277 -2.4678845 2.8217478 -8.457206 -5.154648 -1.8302879 -4.998687 -2.2035103 3.576164 -1.39399 0.88531995 -2.8187628 3.0720758 6.1948605 3.1325755 -0.6943067 -3.0440993 0.76065195 -2.568298 1.6079737 -1.1909325 -3.568942 -0.40760675 -4.665506 -4.9992843 1.5053388 0.6085602 -3.813587 1.3218282 -0.5155094 -4.0816393 0.4130146 2.3247032 5.9096656 0.726777 2.466876 -2.7574873 0.142722 2.897218 -4.85482 -0.71590644 -4.6413064 -2.5803273 -4.5279484 -4.732825 3.0479546 -6.4423695 -2.356709 -0.36837757 0.9363601 1.5576208 3.1829247 2.0094948 -2.4171026 -1.1748588 8.9013195 9.605175 -2.4549572 2.6848664 6.0642524 0.067048304 -0.2171914 -7.9721103 -7.963299 -4.1607547 7.084203 4.3406067 -5.041605 1.545606 -1.1172961 7.6570435 1.9468853 1.8376676 0.007626921 8.900714 -0.16922401 0.8955475 -6.2881975 3.204431 -3.4562297 3.1804824 5.0215964	3'-deoxysappanol is a homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4S-stereoisomer). It has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid and a polyphenol.
90659842	3.7245812 4.6107593 1.98612 -6.9201183 0.78939 -3.4976835 -3.9567976 4.994991 -6.18709 4.799745 6.9383283 -7.309654 3.1953294 -2.4396935 -1.655682 -4.5437775 0.7543032 6.3028274 -8.994201 -0.6695926 -3.446877 -2.0708582 1.0889268 -11.783902 -3.1102376 6.100785 0.26022524 9.165623 -6.1690264 -5.7253847 0.97108114 -5.0350137 -1.8410968 5.6912313 8.125017 5.530375 -4.207764 12.955123 -1.3582419 6.7918262 -1.245684 -8.006485 -0.78083014 -2.9499235 -9.310816 0.2414396 -2.3480453 3.1297317 -1.0250818 5.806431 7.227734 3.7939723 5.8213882 5.979301 3.784491 -7.3953786 0.9280468 -2.0804567 0.3505237 -2.915762 -1.7244918 -10.464339 -0.31012493 13.140626 6.2096357 1.197572 -0.52623284 -1.6962485 4.6539507 -2.7178483 0.022491887 -2.567978 -4.904984 5.475503 -1.831722 1.1265397 -1.6722267 6.8930106 2.0276582 1.2444042 -6.4079294 -0.6639109 0.751386 7.8039255 1.765882 0.09279071 2.4258957 2.5586638 12.415288 -7.137344 2.7401924 6.699686 6.602924 -1.0841327 0.5328461 -1.2631706 2.0951874 0.02605856 6.2408905 6.5981708 4.413266 3.6174295 -4.8201838 -0.43729585 -9.608109 5.7952685 2.2181106 0.102536306 3.4647279 9.203608 -4.3335986 4.979241 -9.288074 -2.2584095 -0.08041991 0.41300797 -2.504007 4.612475 6.1638136 8.996988 11.894113 2.7206128 -3.7907345 -0.59611547 4.8941655 -15.841805 7.0201573 10.798746 1.3651481 7.8503294 11.772204 -7.414566 -4.161297 4.638293 7.1555643 -2.2681007 4.4357038 3.5180407 12.656395 1.2912313 -6.521546 1.7307736 -0.3851915 4.0337954 10.1334305 -15.715789 -5.0557084 10.113664 -8.574489 1.5575905 1.5800748 -0.21250026 -7.609108 3.0602562 -4.7580104 3.4185352 4.810878 10.299484 15.274792 -1.6096263 -11.398159 3.0417697 -5.5149302 -7.024183 7.7819586 1.0900179 5.373109 10.5539255 -5.6919613 7.373678 4.665918 8.918837 -1.780671 2.543468 -2.427638 -0.4635483 13.349937 4.9953876 -11.62158 -11.369904 1.5137973 2.0028093 -4.5600505 1.3224409 7.2543654 4.292955 -2.8370411 0.6109765 4.468193 8.333363 1.2303214 12.884774 -2.1693285 -0.93034554 0.68845636 1.4940095 2.4497426 6.4460588 5.3033776 2.6249695 -6.147026 -0.5568878 2.9041197 3.115899 1.320784 -7.1088414 0.9350077 -0.0028702691 0.63972664 1.0466498 -5.2712483 -0.09163661 6.2796025 -9.99235 1.601234 -1.700479 -5.727436 -3.366949 8.864404 -3.105815 -3.6414945 7.248898 -6.1933045 5.0059834 -18.482157 3.5230343 -5.4035454 0.1349855 -5.992761 6.2267456 1.8271694 1.8761659 -4.294717 -5.733706 1.0070174 1.7348396 11.683221 -0.8452627 -4.562878 -0.7220979 -1.6401209 -2.3161962 3.8396635 -1.9775928 1.6308775 3.4397817 2.8083887 -1.9267097 -4.197998 8.761824 6.3279996 -1.2761449 -1.3085513 0.7373999 2.2411113 -3.6875124 6.621148 -6.5995154 -6.803715 -4.910869 2.1858637 -5.1755686 -2.582355 -4.8525386 5.470056 0.2805177 0.941429 -6.1324387 7.644187 -2.5898604 -5.052126 -4.4864297 2.0424032 2.8070319 -0.00897673 11.074597 -3.788435 -3.2323353 8.059932 -4.699553 -6.1764436 0.31206474 -3.7763596 -1.4756573 8.244606 5.657811 2.5653403 -3.190161 6.401009 6.812972 8.016278 3.1994987 5.9439034 -0.05396319 4.5443344 -5.755052 5.5854173 0.10981281 2.669387 5.0888076	Ethyl (13Z)-icosenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (13Z)-icosenoic acid with the hydroxy group of ethanol.
6978	1.1420267 4.670214 -1.2898525 -1.9718428 1.090996 -4.7182765 -4.6005516 2.8059356 -0.4783082 2.112258 4.783996 -5.161549 1.0607605 3.5307386 1.839983 -1.0324727 0.08304161 -0.45560795 -5.468101 2.0845742 -3.1516476 -3.540051 -0.23731324 -2.9645848 -1.0426131 0.18992291 -0.9096805 3.2589083 -1.8394941 -3.302112 -1.1423037 -1.1959212 1.8992397 2.562911 0.10152816 3.8212447 -0.28039414 2.7996097 0.6834314 0.9967786 -1.927458 -0.2913758 0.73234 -1.8475736 -0.70414627 0.6579018 4.723499 -2.533988 -1.085086 1.1690903 3.8733819 -1.3280609 1.7966487 2.4537861 -0.15912417 -1.1285845 -0.34927666 -2.407408 -3.526448 -0.312327 0.884828 -0.13767639 0.027180329 -0.80070055 -0.4517573 1.2400585 1.3260503 2.7386398 -1.4533843 1.3987625 1.5490092 -1.4372923 -0.36410233 0.106901765 -1.4793123 -2.0246723 -1.3576384 2.6374915 6.5733438 2.368883 1.0306326 -3.7297673 -0.64223814 0.13035375 0.30650634 -1.7099042 -0.27489 0.30734468 2.7678187 -0.049095243 -1.5325797 -1.7735512 -0.37872112 0.5305878 -0.4246937 1.5384445 2.5704935 -1.3520155 -2.9651346 0.42337883 -1.478078 -1.5850346 -2.2450836 -0.07316549 -0.536791 -0.32029617 1.1488036 -3.599848 3.2396088 -0.48887908 -4.3368783 -0.72824585 -1.1682141 -0.7941469 3.1430125 -1.3880994 -0.23669782 -0.45078254 0.597803 3.4097624 2.4360042 -1.0921586 -3.398427 -3.7643135 4.000524 -2.2321663 3.475113 2.6157424 -0.8146167 1.0795871 0.8005271 -1.55488 -3.644583 1.3330107 1.6717491 2.1099348 0.16667217 -3.6012256 2.741674 2.641826 1.1018081 -1.1145233 -1.3987522 1.7795309 5.6933985 -2.309913 -0.5186665 4.0664845 -2.755096 0.12931809 3.8965743 -2.3730552 -5.3535595 -1.2925674 -0.26683572 0.57178974 2.6303608 0.73629236 -0.470113 -1.9438124 -1.1488128 -0.5477885 -3.2904487 -0.6931673 3.015025 -1.9224052 4.6577473 3.5184383 -2.9030802 -3.2956772 1.3526402 0.40097442 3.7969484 -2.1017072 3.1529691 -1.2107588 4.878735 1.8208988 -1.6150563 1.0238413 2.6127014 -0.19077706 -2.9647293 -2.5064006 1.0152473 1.1328886 -4.126056 2.1416814 0.4231193 0.30139208 4.0842624 1.1311522 -1.3830626 -1.2325844 -5.518875 -1.1131095 0.2608616 -1.3760804 -0.997757 -1.406492 -1.8426082 -4.8297396 1.8344462 1.4948097 -0.22313114 0.23669723 1.2638404 -2.0712504 3.8752027 3.1345656 -2.123023 4.9073277 0.048753284 3.1586108 1.3730388 -0.5056006 -0.31357902 2.1114073 -1.0396323 -1.9805381 1.0659425 -4.8225536 -4.09891 -1.4505832 -2.670781 -1.4002352 6.675996 -4.231647 1.7810096 -3.9305353 1.5898826 7.046998 1.1443053 -0.927871 0.16319872 1.0252374 -1.7511711 0.9703821 2.6890492 0.29951134 1.4766225 -3.124088 -2.3194544 1.5099586 -0.046747074 -1.8268576 3.9861596 0.4421164 -2.4809752 2.0635593 -0.23537543 4.3958497 3.8228014 -1.4069458 -3.6778529 -0.9227574 2.4672546 -3.275899 0.7907679 -5.409361 1.46157 -1.729559 -1.1390253 2.7712827 -2.9871836 -0.39185226 -0.4252428 1.7619743 0.91647935 3.5174103 1.5827887 0.77115625 2.7293787 4.612888 6.0449467 -3.5568593 4.5029807 1.8155591 1.6297094 -0.4211409 -3.995228 -3.635096 -2.3052623 3.055861 2.7400062 -2.44654 2.0224738 -0.059978545 1.2003819 -1.219055 3.5202537 1.296482 2.5990152 -2.7579393 2.544059 -1.9902405 0.40937498 0.62155807 0.28441885 1.2267932	2-nitro-p-toluidine is a C-nitro compound in which the nitro compound is ortho to the amino group and meta to the methyl group of p-toluidine. It derives from a p-toluidine.
46878597	1.4518791 5.729413 3.3546607 -4.154612 -0.85634005 -7.5411525 -1.3697348 2.466477 0.37339312 1.713753 6.510937 -3.6357777 -1.2947499 -0.20170002 -0.8869995 -1.9848326 -1.5704972 0.7247281 -6.184473 2.7252326 -6.1210794 -3.680438 -3.5323353 -3.3446903 -3.7429876 0.8734495 0.27027595 3.469953 -1.9418412 -3.5469327 0.24064839 -3.53489 -2.291655 2.7256992 5.811783 2.526564 -0.4709941 4.130711 0.019091249 1.1664616 -3.3441613 -2.080383 -2.2373488 -3.6976426 -4.2619305 1.0416828 2.0875947 1.0743219 -1.859765 2.596478 7.317253 -0.2904892 2.9331594 1.3333734 4.4159465 -2.488079 1.489406 -0.56960684 -3.901936 -2.2045355 0.3754188 -3.7315562 2.6599805 4.859416 -0.7288256 2.0612223 3.1168835 -0.016705483 3.0150964 -0.1803129 -0.7428247 3.8667786 -4.4445033 0.41020814 -2.579737 0.08597949 -5.3325095 2.4829886 0.64887416 3.8261726 -2.6197631 -2.3931665 -1.3685277 0.87984514 0.9451689 -1.8476919 4.666503 4.0917273 5.2559433 0.15836893 -0.9342462 -0.2588364 0.23573226 -0.34644893 -3.1525903 2.4875004 4.012871 0.23000523 0.9515088 0.22502784 4.007365 1.8318471 -2.7710044 -2.0163379 -3.2885396 -2.622841 -0.5924257 -1.4205399 0.9307829 3.6378129 -3.2039323 -3.4826171 -2.7154083 0.7910389 4.760245 0.9998607 -1.9916751 -0.5874455 3.436457 1.060964 5.338182 0.31588063 -7.03534 -0.41941583 1.9028332 -5.874835 7.287575 6.9489565 0.6697299 2.476556 3.9777472 0.6777788 -4.7672343 3.8162813 4.5988097 0.4037034 2.5866005 0.10311388 7.6343856 1.1579938 -1.5378242 -1.1729898 -0.19329107 3.2913663 6.9345875 -6.5547023 0.7435288 6.8446026 -3.0905774 1.1072817 2.4202046 2.1247585 -6.462577 -0.9400052 1.0153623 1.552168 4.1423826 5.495156 5.5795164 -1.41658 -3.9447181 1.3964324 -2.8913822 -3.5919015 1.3709435 -3.7837844 6.4046283 1.5097879 -6.0073395 2.8064303 2.5887835 5.1138654 1.1828642 -1.2142005 -1.5231125 -2.450416 7.537029 4.2267494 -0.065742075 -5.661211 0.35170445 1.089693 -3.0766113 0.31363255 0.9240479 -0.18046835 -0.1401998 1.1684737 3.1273522 2.5927863 2.878761 7.9244256 0.6854711 -1.2212617 -2.8713198 -0.27544403 2.7141426 1.0137142 -1.1021124 0.4438879 -4.7955112 -0.5813095 3.519325 4.9507523 1.8838531 0.80182767 1.1934488 1.0453992 2.9065356 4.268166 -0.58995104 -2.2024307 -1.579791 -0.7447084 -2.66268 1.6244712 -1.2693479 1.477654 6.633336 0.51142144 -1.5700821 0.6694737 -1.7508316 2.9416308 -5.9162006 -2.026597 -2.0711343 1.2144673 -3.128536 2.2819467 1.0333201 4.707259 -2.64006 -1.9261175 3.0131285 -1.15625 5.288319 -1.3612082 -1.8830063 -0.17137659 1.8846939 1.0290513 0.8431802 -3.1882997 4.5440044 -0.7038635 -2.5512295 0.6562874 -1.1720473 1.6343035 2.9115548 0.7461037 0.6308671 -0.16996348 1.0585548 0.12886417 1.0068315 -5.312578 0.69860446 1.356752 1.1299162 -1.2119812 2.1515353 -1.1951866 3.9680574 -0.27267128 0.54981065 0.31852067 3.8423908 -2.6038415 -0.43580055 1.131254 2.1453152 -1.1413213 6.661741 3.9604094 1.0764998 -5.1255746 0.21276936 0.060717717 0.9393501 -1.7543576 -3.9658499 0.32857814 5.032722 -1.2651088 0.050797984 -2.009203 1.9796118 -0.51306593 5.717269 0.645546 3.6686327 -4.6040077 0.875026 -5.2648993 -3.317597 1.1625757 2.8566067 3.206401	Alanyl poly(glycerol phosphate)(1-) is the conjugate base of alanyl poly(glycerol phosphate); major species at pH 7.3. It is a conjugate base of a member of alanyl poly(glycerol phosphate)s.
91666380	7.8048277 21.468758 3.8516202 -11.267633 5.556888 -24.214092 -8.151458 15.103696 -3.3006458 11.905434 18.247513 -20.05215 0.788286 3.826132 -0.6511304 -9.830234 4.594588 11.129315 -34.28118 7.49628 -13.370242 -11.576203 -6.9323483 -24.19639 -13.006148 13.345665 -1.2924554 23.181253 -12.4967165 -16.562113 1.4443821 -7.9430475 -1.5086092 15.227974 25.809002 11.215431 -5.904112 28.737553 -1.8893512 7.825346 -8.428693 -10.559415 -4.564205 -9.251984 -25.9963 0.458597 -0.6536099 7.423511 -2.7065554 15.601806 23.246254 6.0230494 15.442766 13.831539 16.383461 -15.703053 -1.320379 -4.0502462 -6.1067843 -10.401883 -0.008237645 -23.351469 5.2452755 28.749014 5.2244873 1.7993556 2.1098952 -0.42831662 12.228532 -6.4152827 2.9705892 0.92110264 -19.132164 14.570304 -4.2205973 2.5814452 -13.872517 20.805908 5.8527684 6.959951 -13.967565 -8.460937 0.7500374 15.524603 2.4210737 -0.85091454 13.441957 9.658491 28.405102 -18.772535 2.9227304 6.6007957 15.106496 -2.00315 -4.42412 -2.9513779 11.677525 -2.8022947 12.646551 10.823355 14.050354 10.01334 -18.563282 -2.4109352 -14.1431055 8.581236 7.0267544 -0.28141677 9.103683 24.96775 -14.752423 6.2464347 -19.122263 -5.458914 12.423267 -1.0499328 -7.6046653 7.574965 19.703089 20.645353 30.383522 3.961374 -22.06879 -1.927167 15.868139 -39.09325 28.718992 29.322617 -2.0246418 24.4431 23.583204 -9.662264 -17.085032 16.968227 30.86977 -4.0883665 14.58989 6.545026 33.18133 11.535307 -10.8946085 -0.61726594 2.0022204 12.646481 35.010998 -32.84242 -11.420509 34.232903 -25.802816 4.298779 14.84829 0.62101465 -27.159224 4.4283085 -11.166136 12.310705 20.890392 28.681843 38.053936 -9.518984 -26.423008 3.8181655 -22.07663 -15.510416 17.81367 -4.5093412 30.086906 22.269024 -15.914144 11.540626 13.491533 18.957335 5.070883 -0.47526866 -4.395429 -2.8114436 35.60715 11.30256 -17.144606 -17.209972 -1.4533213 3.0808706 -12.786303 -0.24423677 18.621704 6.532734 -2.292371 -3.345451 11.047406 10.81532 11.537912 26.53661 -0.34182602 -1.7991335 -2.5942583 8.846475 6.5944138 9.105942 5.4055033 3.2490191 -15.269416 -6.3177643 11.32861 13.684432 10.073258 -9.285793 2.085882 -4.456988 6.27897 7.724314 -6.7284627 1.0131143 8.314443 -13.302176 -0.796289 3.3826814 -9.275978 -0.4407056 22.369127 -9.730501 -9.764637 2.545243 -14.092806 12.231735 -38.64644 -0.9583151 -15.881552 -1.8483201 -8.828301 9.680275 5.8017454 10.307574 -8.6408825 -9.016435 -0.997427 1.4294602 30.868587 -2.3883886 -13.78017 -5.282393 -0.5302845 -8.114577 2.6010828 -6.587703 9.553675 4.771009 3.88251 -7.9799914 -6.9960246 15.205342 16.79957 2.6863244 -0.7029188 3.8278775 6.7075825 1.9094659 11.329703 -23.945187 -17.15852 -8.040469 1.8034732 -12.379461 -3.3137639 -7.3150587 13.353435 -3.7906475 5.161515 -9.157658 15.804556 -6.6531324 -9.223593 -2.500913 7.549931 0.26142764 13.445405 30.144693 -5.2879972 -15.598595 14.998542 -4.2706256 -5.8044877 -6.0274534 -10.435412 -2.7725677 19.958075 2.218757 3.3461924 -11.509285 15.541449 9.260421 16.290766 -0.3970397 21.282845 -5.006017 10.772291 -17.937407 5.3181105 0.60587513 8.112119 13.054747	CDP-1-stearoyl-2-linoleoyl-sn-glycerol is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and a linoleic acid. It is a conjugate acid of a CDP-1-stearoyl-2-linoleoyl-sn-glycerol(2-).
70284	2.2134151 3.2667577 -1.5162296 -1.8627172 1.0417724 -0.677383 -4.9874525 2.8221455 -2.221488 1.209872 1.3556504 -3.5259976 -3.1957307 4.477365 -2.215939 -0.18758723 3.7809374 0.77998334 -1.0774136 2.124896 -2.231827 2.4662309 -6.0622764 -3.8970697 0.27338398 -0.20642199 -0.114904955 4.669367 -2.621827 -1.0370173 1.1305294 0.21445471 -0.4114585 2.6386542 1.2398771 -1.0898521 0.90928423 1.4371369 -1.8209883 -1.7460582 -1.9399211 -2.074716 1.7271447 1.0028143 -2.3287928 1.0825078 1.3056161 -2.2615864 1.0357699 -0.4062504 0.091290474 -0.6363108 0.15937345 -1.3162109 -3.410505 0.034822315 0.063438684 -0.43413568 -2.4727407 -2.4155777 2.0934818 -1.0585155 0.39085215 3.399612 -0.6603348 0.7797576 -1.2273384 -0.18618934 -0.08439339 1.8960994 -0.5180428 -0.321192 -1.5324954 -1.0279884 -0.14558356 -0.8396141 1.4444517 5.4004354 3.598853 3.366557 -3.2304888 -2.3914378 -0.7572293 3.6269004 2.0668862 -3.406242 1.7353952 0.48034185 6.4883623 -3.134447 -1.3168228 -0.33830684 -1.9082842 -0.2873048 -4.210951 3.1656883 -3.9480486 -0.012724251 -0.9267168 3.1800091 0.04512553 -2.096027 -2.6524956 -0.1642749 -0.095491335 1.4923548 0.7412598 -1.2539505 -1.1892843 2.5615 -0.5643217 -0.3205688 -1.45975 -0.44366813 5.6674685 -3.28917 -1.5710067 0.8941713 2.5268097 2.5500252 -0.7334867 0.3659782 -2.4032354 3.1822817 1.0392761 -3.435966 3.9253304 3.8060863 1.4314406 2.8438134 1.8375194 -1.0147461 -5.1816382 4.6581655 3.35712 0.29866922 1.0047315 1.2188911 2.416057 1.7578375 -1.2941778 0.4296833 2.4480264 1.8835145 2.284393 -0.5114955 -3.9500923 5.6986666 -3.115687 1.3159181 1.5781279 -0.605285 -0.03247802 -0.38086304 -2.2418854 0.22349793 1.2700549 2.5259209 3.3450255 -0.5238057 -2.39479 -1.2907951 -6.493246 -1.9785336 -1.4117447 -3.6894803 5.388498 1.83551 -0.6466288 -0.70261896 -0.6361209 -0.20068063 2.5208588 -1.3965591 0.26494044 -0.17478766 0.4204854 2.5407665 -4.5461707 -0.8485546 2.57699 0.69435287 -1.10748 -0.32212895 3.1249933 0.050447136 1.395626 1.5276264 -0.67245936 2.6050272 4.571779 -0.49825066 1.5528075 -0.64243823 -2.6819565 0.6896825 -1.8332427 0.20845246 1.226311 1.8449149 2.8601093 -1.5687703 0.1902117 -0.19610979 1.7904744 2.6974826 2.0255926 -0.94133717 -0.8092384 2.420448 1.1204752 -0.9619887 -0.024000121 0.73440796 1.8929313 -0.42331976 1.4286759 -3.9510014 -3.2098093 1.5472599 3.4140387 -2.9890366 -1.3439362 -2.984038 -2.9487948 -2.2558708 -1.7926644 -1.8837644 -0.73812354 0.8124322 -1.3488533 -1.5812207 0.25657278 0.14035271 1.8100495 1.9120511 0.5510868 0.85795105 0.55951315 -0.5249381 -0.17905027 -3.2390192 -3.3261094 0.36820108 -1.3779932 -1.2951487 0.6857362 1.5120987 -2.3931615 0.62742966 5.036646 1.9497691 3.37436 -0.36682135 -1.9264483 0.8844489 1.8760223 -3.748751 0.20905048 -3.5938082 -0.31687176 -0.6315419 -2.2400289 1.1626152 -0.07959625 -0.9085351 -1.113821 -0.47494715 2.286179 2.2028725 -1.3152491 -0.1299659 -0.46650898 1.5999813 4.5006304 -1.7611185 -2.9130044 -1.8910365 -4.7461457 -1.1479853 -4.242245 -0.71966565 -2.6265714 -0.37786546 1.863701 -2.085147 0.5748538 0.07843935 0.07384578 -0.8571136 0.9161336 -1.9992537 5.3432317 -1.750496 0.5823936 -4.633877 0.019943923 -0.049123287 -1.1464763 1.7396182	2-(4-methyl-1-piperazinyl)ethanamine is a N-alkylpiperazine that is piperazine substituted by a methyl and a 2-aminoethyl group at the N atoms respectively. It has a role as a human metabolite.
86289671	-0.64090174 2.4434164 0.7122621 -3.0782917 2.0008805 -2.0093765 -3.5474298 1.5772009 -3.7413597 4.5279913 4.3789654 -3.2218182 -1.0675654 -0.37390816 -2.7224941 -1.4332309 2.808564 -0.54236764 -6.635277 2.3923175 -7.827901 -2.2369237 0.98072654 -8.120581 -3.4095747 3.674718 2.95732 4.291153 -0.42782378 -2.5860708 -2.0564845 -0.2902954 0.9284394 5.7755446 1.6569426 3.4692862 2.6364112 7.077592 -2.0994754 3.8851695 -3.5616028 -4.7936406 -0.4050908 -1.07127 -7.2134438 -0.80617666 0.66246843 -0.112246245 -0.13920507 2.5397933 3.8684413 5.0876684 4.3124294 1.036577 1.78974 -0.4250062 3.109834 -2.1524384 -0.34844124 -3.2932673 1.9418956 -3.142546 2.410372 3.643049 2.2602072 0.27262253 2.0038571 -0.23227252 2.6624782 -0.07599191 -1.532252 1.8850296 -2.033081 3.2796197 -2.4185228 -2.3296928 0.67212754 1.9530578 3.672713 -1.5518997 -0.3733663 -2.398977 -1.5938585 2.0483716 3.9153109 -2.2056923 1.5219479 2.8073888 8.048624 -1.1898426 -2.9905717 -1.107565 3.7202268 0.8825059 -0.16576768 -0.32724166 2.8567424 -1.257465 0.58331865 5.211694 4.3900805 2.4392376 -0.42827088 -0.82824534 -5.3622556 4.189877 0.12824532 4.3282213 2.1008224 6.386721 -5.106597 1.9140406 -2.688225 -1.8461686 -1.3896933 -2.7892654 -4.275614 2.4759567 0.89803976 4.400902 7.128562 -1.0296253 -5.457256 -1.7052258 -0.06673248 -7.220069 6.4268036 6.325469 0.3826599 5.7271156 6.710747 -5.0424294 -6.1116247 5.0306754 5.095613 1.2735513 1.6414512 -0.65834314 7.0891743 0.09636223 -3.1892858 1.9182183 2.9539661 6.661933 7.4090776 -11.451126 -4.718814 7.5017467 -5.588569 2.406326 1.3598489 -3.519253 -0.87136257 4.7308726 -3.3587325 -0.061018843 5.5745115 6.7172055 6.5411167 -0.90204793 -4.3686724 -0.27596354 -3.4017894 -3.12403 0.90933573 -1.13374 6.727946 2.8577473 -3.9862046 1.8452349 -0.2895062 3.101866 3.407541 0.4674909 2.9566636 -4.1510444 9.614888 3.623443 -6.745673 -4.6319757 5.011673 0.9346915 -2.5675466 0.37801814 6.1271195 2.9466588 -3.445201 0.66646624 4.2573853 4.8659334 6.568986 7.117025 -0.65182245 -3.4417179 -0.4244958 0.8670387 2.5459702 2.1779542 0.7524118 3.3243124 -2.6710756 -0.021803342 2.332737 3.928368 -0.850125 -2.7975335 -1.4505198 -0.6681434 1.6712904 1.8992283 -2.6455407 1.3044198 2.4898076 -2.3310475 3.763358 1.2812895 -6.184023 1.105153 0.10784267 -1.6854991 1.1602154 2.3198526 -4.507031 0.017581835 -8.637597 -0.37024724 -2.2707782 2.4087703 -0.99521065 2.680573 1.504367 5.6987433 -2.6230426 -3.0834591 0.1366972 2.629955 3.0576346 2.41996 -0.8453474 -0.14120953 1.1098092 -0.085201055 0.5441823 2.6253953 2.0532317 1.1302617 3.9133873 0.37662515 -5.2004337 2.7832 5.006782 3.0632093 3.5927143 0.91481054 -3.7396092 -1.101601 4.004115 -6.0929675 -1.9478862 -2.720947 -0.6633862 -2.4793863 -1.1436445 -1.9106708 0.82048595 -2.1709313 3.0374906 -1.8184038 4.7748423 -2.0519133 -1.2170228 -0.7068571 4.3271227 1.9459121 7.0780168 2.1022477 -2.1719804 -2.3102918 1.4517329 -2.823644 -6.2008114 0.6595516 -4.870586 -0.30381918 5.600538 0.84713763 -1.4447036 -3.0676315 2.1135063 3.941501 6.854406 2.0124125 4.427512 -0.30734625 2.8703187 -7.4633665 2.7971418 4.778019 4.5818224 3.96924	2,2,2-trifluoro-N-(8-hydroxyoctyl)acetamide is a trifluoroacetamide resulting from the formal condensation of the amino group of 8-aminooctan-1-ol with trifluoroacetic acid. It is a secondary carboxamide and a trifluoroacetamide.
322768	-1.2706296 4.6984253 -3.8418987 -2.3345401 -1.4476945 -5.683818 -5.35541 3.6999066 -2.7094731 2.8687468 5.900547 -5.98851 1.4916239 7.5318236 3.9130254 -3.6299827 2.5354362 0.8017031 -9.099827 3.4190788 -5.556156 -2.0193849 -0.2972441 -4.457865 0.49015698 -1.5377624 -2.0325081 6.97675 -4.095474 -4.6701665 -2.1433866 -1.4422106 2.4126096 4.7869596 -0.04440508 4.441731 0.82056934 2.8305256 -0.6397436 -0.6911227 -2.0030105 1.5260813 5.214674 -4.1352496 -3.8755925 -2.8160357 8.222198 -4.2348785 -2.7056448 2.8779604 6.00295 0.09273651 3.4589264 4.1943765 -3.304711 1.9963216 -5.120146 -4.2027903 -4.4731307 -0.69181716 0.41567475 1.1054447 -2.367641 0.9406086 -3.8604238 2.4639177 0.031018913 1.8675025 -1.4414445 3.3103952 0.9962909 2.0360503 -0.9855953 -0.14644834 -0.85901624 -2.5806131 -4.042786 7.3636475 8.610598 9.137148 2.9697232 -3.1222982 1.0815958 2.1250324 -2.150743 -2.2792122 0.19167015 -2.3706887 8.52672 -2.9066007 -0.338013 -6.0121913 -2.8056195 0.57979023 -0.2328609 2.988973 2.5844038 -1.1912395 -7.2764416 1.573103 -4.7876673 -4.287916 -6.69324 -0.34754628 4.5801954 1.0334218 -0.6691424 -6.2831755 1.1187711 2.531054 -5.728134 -2.019526 -1.4624697 -3.6898215 5.5885077 -1.2349422 4.724755 0.10340317 -0.14843197 7.6708603 0.7787622 -0.8615718 -5.534441 -3.1096826 7.922719 -5.6055274 5.3655314 3.3534763 1.4834818 2.448721 6.0886545 -0.9002155 -6.9084353 1.0378616 5.830573 3.1326761 0.72806025 -4.156349 1.6566708 5.9537635 -3.6378794 -0.04423563 -0.9969382 2.5299485 9.490565 -4.5859866 -4.869579 2.984317 -4.9519796 0.077807724 8.336407 -6.8368583 -9.556793 0.97584206 -1.4240354 -0.7793985 2.9240713 -0.48650736 -0.45300898 -5.7456985 0.6576598 -0.73604286 -5.9940734 -0.07169304 3.4370568 -3.1700044 8.493756 3.546117 -4.398964 -3.5798433 0.7137467 -0.34266767 5.417118 -1.5998908 2.5390875 -3.3048892 4.3476996 1.1679041 -4.6280346 0.7809492 6.1452675 2.3354437 -5.5146303 -1.1092739 2.8763342 2.1770773 -7.4750304 4.6931396 -1.7332718 0.32272148 7.2678823 0.60209554 1.0580306 -2.1447258 -4.0585837 -3.6202898 4.877327 -0.7109173 -0.79504055 -0.40848315 0.5395661 -11.191964 3.4608681 4.5043893 2.280484 3.1369662 1.0943944 -3.3295066 6.463831 4.962009 -2.5114737 7.785071 1.1801845 1.6731416 5.800848 0.9094355 -2.1086693 2.6358173 -0.9585243 -1.6558987 2.253122 -8.95836 -6.7007475 -2.16264 -6.2437086 -2.034954 6.350175 -2.433397 2.9292073 -2.4650066 3.2553132 10.475335 3.1983292 -1.9523804 -1.8178371 0.66335356 -1.7316552 1.4052006 0.020291835 -1.64533 -0.6739025 -6.785535 -5.367301 1.3497132 -3.7773514 -3.619925 5.9952683 -0.051029563 -5.68009 0.47316617 0.9670821 6.140984 5.3393297 -1.1894554 -4.763741 -0.028411463 3.3828483 -3.272843 1.2786304 -6.6478906 -1.1478285 -2.6230168 -4.719882 4.2302785 -6.3377256 -3.51346 -1.3733715 1.402223 0.25519273 3.9587042 2.4323559 -2.0548239 0.03834956 10.677699 9.730697 -5.2475176 3.235303 5.9763403 0.8196882 -3.0154898 -9.206056 -8.498688 -5.84908 7.580042 5.0804667 -5.20216 3.0218287 0.18636894 6.9139915 1.0606557 3.3577037 -0.27931184 8.129922 -2.458263 1.2511773 -4.756931 2.1877196 0.93865633 1.9432381 4.8274274	2-bromo-2-{[(4-methylphenyl)sulfonyl]methyl}-1-indanone is a member of the class of indanones that is 1-indanone substituted at position 2 by bromo and [(4-methylphenyl)sulfonyl]methyl groups. It is a member of indanones, an alpha-bromoketone and a sulfone.
44457531	2.5168226 3.8020425 2.7314863 -3.5216982 -1.3432016 -6.786526 -0.3002112 4.1867323 -0.24278508 2.5741205 5.0915756 -4.0551353 -0.93811995 -1.861747 -2.1193123 -3.8767166 -1.9168912 0.88446856 -3.5192087 1.5968727 -6.3260684 -5.01763 -4.887183 -3.7017503 -2.7146635 2.437289 1.2783027 1.9975998 -2.232921 -3.8383114 -2.1953127 -4.453554 0.07646592 2.8696923 3.9426796 1.9568434 0.00951517 3.715025 0.44462925 4.5572124 -3.7418568 -2.295786 -0.7124837 -1.5806491 -4.23376 2.7578416 1.5090276 0.61876166 -3.4276485 0.7932683 7.37381 -1.0473247 3.2189157 2.7939274 4.308406 -1.3516214 1.4252251 -2.089007 -3.446047 -0.35796863 1.0681199 -2.4519763 1.1444095 2.3880646 -0.7597621 2.7469275 1.9062601 -0.5705543 3.0821383 -0.8515432 1.0093986 3.286557 -4.5227427 -0.21185441 -2.692085 -0.74083734 -5.006991 0.08154482 0.0012435764 2.6528563 -2.3492868 -4.543595 -1.7070937 -0.102104284 0.9560185 -1.7911087 3.163327 4.8859797 1.4040256 1.6904458 -0.57160133 1.6515265 0.1340021 0.30421898 -4.1251407 1.6633865 4.0710907 -1.2131327 0.13790092 -0.50120443 3.0688155 1.4875134 -3.3607023 -2.6955533 -3.927175 -1.6760885 -0.28169134 -3.063084 1.6868647 3.7342145 -3.1314642 -2.4028156 -2.0903018 1.6536465 3.9379864 1.3039874 1.0439453 -1.6083009 3.5490296 1.3261155 5.6706877 -1.1977528 -6.271266 -1.0037243 0.72020507 -4.840268 5.7093177 6.147263 1.0671391 1.7996734 4.3787713 0.12037479 -3.8531754 2.5593927 3.662943 1.0943525 3.567314 -0.70339537 7.090958 0.20800897 -0.15221593 -0.3887202 0.26835272 4.848866 5.659809 -5.162558 1.3555125 4.9100866 -1.5739694 1.4833418 1.4990327 2.416382 -6.0484195 -2.9489193 1.523703 1.4355155 4.9277472 3.7425926 4.1469846 0.039232325 -5.0548954 2.8417358 -2.379248 -3.9609108 1.4454608 -5.6829104 4.543495 1.8550779 -6.203483 2.7013786 2.0235538 4.4247217 0.91326684 -1.0971637 0.03293076 -2.1184866 6.2624984 3.209896 1.2050717 -5.470286 2.604345 1.0030149 -3.4406738 -0.14409782 0.8534903 -0.7879411 -1.9279552 0.8828901 2.3564653 2.8364792 3.457768 7.6923947 0.88454276 -0.9066473 -5.334333 0.14400823 2.1436973 1.634998 -1.2580556 -0.41060615 -6.5375366 -0.930146 2.858785 4.4970517 0.9887749 0.16264132 1.9293995 2.0941315 3.6739688 4.996995 -1.3995975 -0.9957829 -0.8327813 -1.0757408 0.32976913 -0.6473786 -2.66552 -0.50138277 4.8871856 1.1775668 -0.8516124 1.7102638 -2.9577997 2.2870011 -5.526756 -1.9940526 -0.46378565 0.056859642 -3.757177 1.5141386 -0.5352901 3.8789887 -2.7496512 -1.7954831 2.469215 -0.6291132 5.025894 -2.5677676 -0.23196352 0.47284263 2.9806669 0.60433775 -0.9419852 -2.5221791 3.0632327 -2.2476838 -1.2668263 2.3972614 -1.453827 1.4641433 3.4409523 0.76841915 -0.37551114 1.0633241 -0.34768778 0.9950003 2.2072291 -4.8722534 1.3451561 -0.9608185 1.8387468 -2.3010864 2.0537817 -1.2226604 2.6360545 0.69963235 0.21390614 -0.14273319 4.09872 -2.1028392 -1.3486171 2.0527143 4.7989497 1.2639754 5.0490727 1.3944215 1.4124554 -3.4287436 -1.7099632 -0.45742357 -0.18097731 -1.8784678 -4.215324 -1.4583373 3.653972 -1.161107 0.8539988 -1.6956291 1.6820828 -0.24000943 7.1919556 1.7954272 2.2216797 -2.7707007 0.55260473 -3.1113315 -1.3257167 1.1491529 4.0459657 2.7561226	L-gamma-glutamyl phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups and protonation of the amino group of L-gamma-glutamyl phosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-gamma-glutamyl phosphate.
439642	3.7284906 3.6630716 0.040587753 -4.055583 1.5597492 -1.540873 -3.321356 3.9138606 -5.0342245 3.6084576 3.638511 -8.874884 -0.96596897 -0.36445817 -2.4642434 -1.925194 1.2655231 3.1592464 -6.586005 0.50077397 -4.897479 -3.7633133 -2.8298101 -9.1948185 -2.9198065 8.212476 0.6034911 9.479937 -3.339871 -5.3687286 1.6608052 -3.0275292 -0.9476117 5.4016905 6.214326 2.0230498 -5.1054525 10.208814 -2.1085193 5.1697474 -4.2470455 -5.289541 2.7982438 -0.49950156 -7.346683 -0.17220554 -1.0758425 1.3769077 -0.5504082 5.014903 4.3050013 2.0381353 3.7972896 4.0969105 2.9196813 -2.6436877 1.8824503 0.594641 -0.4709818 -2.0142226 0.23958507 -9.161329 0.9641541 10.611196 4.227095 -1.5094373 -0.15193075 -0.1990512 3.6598408 -3.3142953 -0.9281702 -0.3337974 -3.5233097 2.2822995 1.0843265 -2.6026433 -0.6455476 6.252533 1.9516592 1.1019045 -5.0775275 -2.9926639 -0.18032362 6.9047613 2.5855474 -1.9272338 3.1340568 0.6325973 10.437491 -6.5995116 3.2809663 5.194491 3.9650118 -1.0615187 -0.74192995 1.2846786 -0.8761335 -0.64669305 2.852686 3.94388 3.252169 1.080565 -6.521731 -0.20701283 -3.6485186 5.068442 -1.012331 -0.34158415 1.0708847 9.268753 -3.581156 3.2808242 -4.8051953 -1.0049303 2.8497295 -2.0838065 0.961799 3.1477013 4.9421797 8.234939 6.9713244 3.7994845 -5.98686 -1.0956844 3.1209023 -11.369266 6.85044 7.7203507 0.28908294 6.0463634 9.065427 -4.425094 -6.108587 4.033656 6.9799886 -0.7713644 6.5035524 3.7090185 11.509683 1.3260924 -5.261321 0.3487302 0.48498702 5.32925 6.870177 -9.665446 -4.518099 9.262518 -5.4669204 2.615177 0.47905737 0.39264995 -6.683566 1.3150834 -2.7526581 1.555076 6.4438534 7.4377713 12.036586 -1.704732 -10.379579 1.628768 -6.3183537 -6.5499654 2.961214 -1.4504211 6.3746066 7.1501126 -3.5874882 4.781551 1.3460644 5.8457007 -0.02417469 0.7962306 -3.0823913 -0.64994544 7.4478545 6.1194897 -9.007849 -8.49576 1.5406975 1.6727114 -4.673854 1.5487695 7.6097665 2.4975975 -0.39577937 -0.36747265 4.1068907 7.23771 2.8881993 10.112626 -0.3434859 -1.2756095 -1.527299 2.2607741 0.99201936 5.4093723 4.6701164 1.7647383 -4.0867033 -1.0870773 3.266295 4.797531 1.5499256 -4.4361906 0.95814264 1.2097055 -0.9826119 2.5834422 -1.7974017 -1.0246738 3.741019 -7.9602036 2.8616784 -1.1982722 -5.7502365 -4.7503347 4.675534 -2.6989086 -0.16676159 2.6452816 -5.3177643 4.428635 -11.539141 0.007463366 -4.810055 0.35612094 -5.7601023 5.4561057 -0.9347908 -1.0383217 -3.4201226 -2.756609 -0.005843142 1.5252066 8.424398 1.2127495 -2.569153 -0.3322185 -2.325394 -3.3890226 0.05936107 0.31693137 1.0302715 0.7272604 2.6758208 -0.34738645 -3.2387717 3.6009002 6.305099 -0.052804515 -2.2076528 4.0616426 0.89606214 0.09980735 6.322815 -6.8147087 -6.5240955 -4.365767 -0.11674428 -4.6414213 -1.8314291 -2.891097 1.4407924 0.087813824 0.19818932 -6.888497 7.228272 -1.9158356 -5.1810074 -2.7771761 0.5706935 1.6322656 2.175053 5.3281317 -4.4054446 -5.0791707 2.5628068 -5.0351453 -5.7684426 -2.6821356 -1.5719131 -2.1465464 6.150245 -0.9095582 -0.80593264 -2.6161294 7.2910914 4.4314175 5.8044233 -0.31110314 7.260389 -0.60742474 1.8409804 -8.056836 4.5568914 -2.1655543 3.4268115 6.6548066	Prostanoic acid is a carbocyclic fatty acid composed of heptanoic acid having a (1S,2S)-2-octylcyclopentyl substituent at position 7. It is a saturated fatty acid, a carbocyclic fatty acid and a long-chain fatty acid.
72978	-2.7910378 4.5103507 -3.7065585 -1.0841489 -2.4909027 -9.562064 -7.5111065 2.5914896 1.2583646 4.761988 5.4195557 -7.2221203 -3.3597584 14.875109 8.646616 -2.6696308 10.10894 -0.39849222 -16.65414 3.9640982 -5.988017 -10.9371805 -1.926864 -2.1884289 -0.92452383 1.1729064 -2.7108212 12.004136 -0.78053826 -7.1672845 0.21866567 -3.2268505 3.9916048 5.0681286 6.216467 2.87758 0.88712966 3.6673582 -0.88352436 -4.0638075 -2.2533333 4.0680065 3.3884273 -11.07 1.1780621 -6.293741 7.3311033 -4.266908 2.686948 8.222284 8.543132 -3.19394 8.672571 3.8521056 0.27757037 4.5633225 -7.929789 -3.271898 -5.2987065 -1.0786179 3.6321192 -3.5340574 -3.6097808 4.243727 -0.95142245 -0.89301056 3.5784998 6.9871902 0.37846214 1.4693469 -1.7664245 -0.8833914 -6.511615 0.48034376 0.6046223 -5.4119577 -6.209331 13.290255 7.8612304 8.773582 0.07714575 -2.8302612 1.356065 1.7607026 1.2422798 -3.838514 1.9180692 -6.934693 11.154842 -4.0011826 -0.50081575 -6.4459825 -0.49027777 -2.0018528 1.1781652 3.2589915 0.9362644 4.4179225 -4.329819 -3.3399136 -1.3185507 -10.580915 -7.460192 -0.881109 7.8625374 4.69686 0.7298513 -6.597064 2.3745134 0.92741823 -6.8978686 -0.36769295 -3.1655815 -2.401605 10.97567 -5.8856716 1.4791126 -2.2605946 6.1921635 9.017564 5.3533435 0.61806625 -4.7315774 -2.1387458 11.491426 -12.794125 10.36181 5.4777155 -6.445336 6.264973 4.1169863 2.4774024 -10.769379 5.1062317 14.590494 7.2615623 -1.965783 -3.317371 3.1000397 12.56832 -4.175805 -1.9857315 -2.575082 6.1841803 11.977449 -6.7372336 -3.0035875 2.346717 -10.237865 -1.6774896 7.7722273 -6.1079316 -18.372074 4.9309754 -3.4941924 -1.0883108 7.093819 1.5551589 3.320999 -10.655195 -3.76075 2.3776104 -1.6454296 -5.296909 7.177297 -0.4558401 14.566336 7.8431354 -8.226122 -6.18347 1.7309115 7.8786893 6.2305903 -0.7266864 0.29520017 -4.9240484 3.0464025 2.417634 -3.8548303 2.6724856 3.2891495 0.18140633 -10.563113 -5.0951204 3.2050765 -2.0773973 -11.146079 6.3906755 1.6878009 1.6043983 5.845813 -0.5308206 -0.28434393 0.57533586 -3.0490246 -4.1789227 6.175615 -2.124796 -1.1563112 0.98556805 2.1719449 -9.042919 2.0587695 7.379196 -0.8724746 1.7664043 0.32659376 -4.5586233 5.831178 2.068486 -3.1227612 8.083699 -0.18129401 -3.893282 3.1664195 2.273253 -0.35803822 4.9398937 -1.9146259 -4.3911247 3.5275908 -12.335584 -5.579245 -2.961756 -5.624569 -3.3600924 5.8072166 -3.067071 5.734723 -3.5033898 6.454071 11.015476 6.8852215 -2.9118972 -3.4815543 -1.8622805 -0.63995737 -0.0897301 -2.905531 -8.004763 -1.8188398 -7.1967683 -9.6155 1.4157294 0.14126068 -2.341337 5.0938673 -0.20801778 -6.0367684 -3.0209947 3.2568808 8.008532 3.8659 1.8213117 -1.739776 1.990875 6.8235207 -6.290447 0.49550322 -7.2918453 -4.267809 -2.873539 -7.72079 4.676407 -9.255555 -1.1398942 -0.94860375 -0.51769817 2.7863612 5.318375 6.0996366 -6.2957716 -0.6107774 11.335791 12.3368025 -1.5725894 4.696375 7.654512 1.2955284 -1.2532325 -13.955296 -6.688087 -5.473601 11.832092 5.652975 -5.8258066 -2.050149 -0.39063165 11.42972 3.919053 0.9920091 -0.5812711 12.319871 -3.3092191 0.3606019 -8.512044 3.425397 -2.7251995 0.9777975 6.702357	Soulattrolide is a member of the class of coumarins that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a phenyl group at position 4, methyl groups at positions 6, 6, 10 and 11 and a hydroxy group at position 12 (the 10S,11R,12S stereoisomer). Isolated from Calophyllum brasiliense and Calophyllum soulattri, it exhibits anti-HIV activity. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a member of coumarins and a secondary alcohol.
61163	2.586181 3.0862916 0.561449 -1.7840999 0.76072115 0.52728635 -4.7884073 1.8447455 -2.4632423 1.973938 2.8906722 -2.6293867 -3.5624065 3.6296403 -1.1161904 -0.78527665 3.320747 0.7984952 -0.73774946 2.608221 -2.911962 0.640835 -5.235152 -3.4331744 -0.75757384 0.13329683 0.25015485 4.534495 -1.7377626 -1.0369673 1.6936507 -0.42369068 -0.48204204 2.58273 2.8856013 -0.42078906 0.8427521 3.5152779 -2.1428075 -2.2098203 -3.017519 -2.4250321 3.1133082 0.9552721 -1.3380319 0.3355128 2.0481913 -2.46784 0.5188111 0.48140037 0.9177687 -0.4246742 1.4445838 -1.001505 -2.5139415 0.63625765 0.00032421947 0.91907096 -1.8610318 -1.1573813 2.0497007 -1.9449416 -0.10646817 3.7011814 0.6304953 0.022237495 -0.19943751 -0.8136471 1.0212638 -0.5762383 -0.5157351 -1.27227 -0.14936054 -0.38514984 -0.09816299 -0.688303 1.5194796 6.811126 2.4072902 1.2591622 -2.882082 -2.6281035 -0.123500735 1.915209 1.7827001 -2.6913364 0.9710956 0.3828772 6.0780125 -2.1854854 -0.96366525 -0.56241924 -1.0810577 -1.1799839 -3.252889 1.3138756 -3.2260556 -0.3276099 -0.7670129 2.2119043 0.47435138 -1.8148857 -2.9133735 -1.3289495 0.46729675 2.301555 0.30557656 0.17372464 0.37516564 2.1159375 -1.6140082 0.29370213 -0.62742996 -0.49111 4.796474 -3.0634792 -2.556925 0.8517684 1.3901079 3.210997 0.34452748 1.2665684 -2.472462 1.6279387 1.062731 -3.5721025 3.8523312 2.6686742 0.035255015 2.097002 0.4068526 -0.68894696 -4.71628 3.8916347 3.2707279 0.62945455 1.7968794 0.523528 2.4392183 1.5744466 -1.0827408 0.6711709 2.563416 2.108485 1.4901625 -0.34700233 -2.9120111 5.067191 -2.4041903 0.522928 1.1733024 -0.3873698 1.2056174 -0.2096649 -1.2476267 0.71603644 0.90656495 1.7737231 4.0923944 -0.22120252 -2.8366048 -1.6256086 -4.564301 -1.8176179 -0.26917204 -1.9207221 4.4606905 1.9295915 -0.46745002 0.7602869 -0.11467755 0.059025425 1.7476397 -1.8424 -0.6967295 -0.026366152 0.4685029 2.0840902 -3.265853 -0.7611165 0.7469639 0.65486777 -1.6147442 1.1915905 1.6018244 1.0238156 1.7614777 0.44538236 -0.21116078 1.092563 3.6383922 -0.027782828 0.80765015 1.2769381 -1.4871109 0.88457054 -0.2629147 0.12959087 0.999241 1.6743009 1.1364207 0.06952499 0.56774247 2.2669797 1.6742384 1.5028942 1.0591434 -0.7038584 -1.2790272 2.25575 0.8532738 -1.1965883 -0.34600875 -1.1190767 1.5675068 -1.3849224 0.3673483 -3.739057 -2.4694355 0.33832926 2.156765 -1.4854524 -1.9674871 -1.9565634 -1.4566194 -1.4305476 -0.8349106 -0.40898696 -0.07993984 0.029000372 -1.6555073 -1.9345431 1.0927745 1.0207098 0.7334623 1.0636294 0.33936092 2.0988622 -1.1363348 -0.29041532 1.2231333 -3.9392395 -3.5684144 0.048682287 -0.12018922 -0.54970616 1.4579468 0.60455376 -3.4973347 0.44243526 4.435172 0.97737396 4.082378 0.026428565 -0.623378 0.05249846 1.9889944 -3.131918 -1.7611026 -3.3956587 -1.0702212 -1.0888258 -1.370805 1.8141613 -0.5661347 -1.1182315 -1.1892662 -0.89927983 2.2393255 2.118776 -1.6379119 -0.13574803 -0.2778076 0.008373946 5.267682 -0.42613968 -2.0131423 -1.6471636 -3.9563427 -0.68015146 -3.927086 -0.55740803 -1.619646 0.12439306 2.03248 -2.2584326 -0.62179023 -1.4795622 1.2951186 0.4729541 0.52145153 -1.2578577 4.4160385 -1.1887313 1.2190181 -4.8064156 -0.7076085 -0.45233592 -0.6069197 2.2252555	2-(morpholin-4-yl)ethanol is a primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a morpholin-4-yl group. It is a primary alcohol, a tertiary amino compound and a member of morpholines.
6992012	0.18016939 1.5832548 3.177779 -5.867322 1.0007608 -4.4856687 -0.9410424 4.4306955 -1.9432743 2.4446511 4.1224957 -3.5469923 0.25080353 -3.5542088 -2.0392988 -4.183818 -3.249393 1.4331243 -2.658787 0.07077105 -6.147802 -4.044183 -4.6213965 -5.7390995 -0.69126403 4.33788 2.4557776 2.0716698 -2.8578608 -3.9195273 -0.80307853 -6.2017817 -0.30086192 2.9143097 3.0571907 2.1106055 -1.3563962 5.3868246 0.87617874 5.3157606 -1.9683638 -6.550956 -1.0212308 -0.5089542 -5.586779 1.3705255 0.2338567 2.7033324 -3.0678587 4.7846045 6.07113 0.2984893 4.082947 3.4690695 3.8707376 -2.8407705 2.759307 -0.41812998 -1.2108355 -0.20282552 0.77829677 -2.3260167 2.7704434 2.710544 -0.5178583 2.3580928 1.1686618 -0.5425133 2.4463193 -0.7256181 0.36686143 2.6390705 -3.6323948 0.3474033 -3.484081 -0.16043073 -2.9640005 0.24095255 -0.44117734 3.4617932 -4.976169 -4.0933433 -0.888102 2.7786758 1.9953558 -2.0845942 2.704071 4.706429 3.049946 2.0146449 0.7448264 3.2549984 -0.04973215 1.111675 -3.0211134 -0.2523384 1.0057769 -0.09840046 -1.0472126 0.7490402 1.6612142 2.954166 -3.2025878 -2.967967 -2.0030036 -0.60344946 0.602335 -2.219103 1.7057817 3.768644 -4.1718802 -1.5928754 -3.3408902 2.41361 3.2898276 -0.6705837 1.0710595 -0.07042953 3.0955029 2.9838316 6.0246577 -0.5061205 -4.842706 -1.7396734 1.6424289 -6.455651 5.818839 6.4168277 0.8616259 1.9348245 6.0863357 -0.47631624 -2.044636 3.0467627 2.5166152 -0.28725326 1.2077582 -0.57231605 9.0519285 -0.85434675 -1.3677678 -0.4428526 2.8686886 5.8814597 5.511818 -5.578679 0.8235672 5.0461545 -3.8805728 1.2744104 1.7695591 1.9956851 -4.5843053 -1.0296692 -0.36862126 0.8666599 5.983528 3.1985657 6.278729 -0.09903617 -6.89531 1.5294073 -2.6908789 -4.6612825 3.2794535 -4.7126594 3.7410986 3.1787546 -5.4995337 4.3754544 1.6694144 4.3793917 -0.5294564 -0.54497206 0.5346896 -2.7282822 7.0844326 4.0855637 -5.0203686 -9.185526 4.445589 0.7598908 -2.2316236 1.9577788 2.7305164 0.7879949 -1.9188957 1.2516991 3.1608047 5.0843453 4.690635 8.438618 -1.7383006 -0.90269554 -5.1203675 1.2732334 -0.39998722 3.9022386 2.7183225 0.24516803 -6.145446 -1.1181732 2.4845166 3.9386523 -1.0631504 -3.03689 2.1334107 2.4349988 1.4927921 3.4110212 -2.1186342 -0.4742344 0.7896725 -3.2461987 0.17880674 0.024334133 -5.552148 -1.3492311 3.7401807 -0.38033628 0.32877496 3.5916202 -2.9461267 2.5705926 -7.11813 -0.5699192 -1.5616338 0.5792247 -4.988252 3.2302914 -1.6689589 1.3629353 -4.5469027 -1.8009611 2.67931 0.147304 5.781876 -0.16884832 -0.08860295 3.3592584 3.459491 0.6152905 -0.2238632 -2.0681205 2.580548 -2.226983 -1.4953486 1.012956 -3.8497553 3.8537066 4.698564 1.1762612 0.09214401 2.6402464 -0.39578274 -1.5057561 4.2387786 -6.2027664 1.1081914 -1.6631724 2.4285166 -2.8121 0.7056745 -1.1448605 2.5756242 0.6709346 0.7439144 0.59085345 6.104796 -1.2769847 -2.9235811 1.4764355 3.2110364 2.674427 4.673627 0.12114051 0.6785207 -1.2086093 -1.6935576 -1.1338978 -1.9353708 -0.87520695 -3.220648 -1.2367609 6.330349 -0.13993871 -0.2956516 0.26049218 3.6061392 0.7460637 7.741137 0.5393225 3.1946363 -2.2259903 0.13458441 -5.23992 0.61011827 -0.78295386 4.366702 1.4402204	Beta-alanyl-L-lysinium is a peptide cation that is the conjugate acid of beta-alanyl-L-lysine zwitterion, arising from the protonation of one of the amino groups. Major species at pH 7.3. It is a conjugate acid of a beta-alanyl-L-lysine zwitterion.
7243	-0.29378885 3.2314694 -1.9928434 -0.53776187 2.1361835 -3.7016342 -4.3920784 1.2989068 -1.8150963 1.651726 1.5796952 -3.2299101 0.2079655 1.8555659 1.6110202 -0.9945592 1.0783532 -0.30725867 -5.4701757 1.3219963 -1.5687168 -1.1812336 -0.40916213 -1.9568614 0.65870893 0.11454728 -1.6249291 2.0429184 -0.50063115 -3.0428658 -0.4757769 -0.24943489 1.5805281 1.8365936 0.34384266 2.2061121 -0.02129893 1.1067469 0.9962958 -0.163131 -2.0294166 1.4188131 0.9335412 -1.0237715 -2.178167 -0.35553873 2.7173934 -1.6249025 -0.34725437 0.7750419 2.1601217 0.056789592 1.1491344 0.4702822 -2.183897 -0.63009965 -0.8479956 -2.9184453 -2.6752853 -1.5858535 0.43405744 -0.12719437 0.6361805 -0.03555283 -1.5070118 0.8739698 -0.35318226 1.7225748 -2.454226 2.377296 0.69293296 0.9082688 -1.9204338 -0.31594902 -0.66736174 -0.20018236 -1.2413185 2.4158652 2.981814 3.8882756 1.4651082 -1.9662926 0.091855526 1.00961 -1.3633666 -0.68801636 0.8279885 -0.7146206 2.455591 -0.775299 -1.0425017 -3.1038425 -0.29265502 0.4187326 0.12530893 0.5599944 -0.097863555 -0.84008276 -3.1386971 -0.46528947 -1.0626084 -1.3631027 -1.7672399 -0.021873727 1.4145681 0.15801118 1.8981895 -1.8471084 1.5937803 -0.7292061 -1.8260373 -1.6702654 -2.0494616 -1.2114367 4.501805 -1.03758 2.5578554 0.55524176 0.66812336 2.4355774 0.72631836 -1.5972518 -3.2965958 -0.20411468 2.9386885 -1.8215241 2.3748696 2.0126305 -0.073974326 0.57032126 2.7990866 0.7154549 -2.248115 1.4795924 2.448808 0.94707936 -1.5883653 -1.7524496 0.03866282 1.7592175 0.5582448 -0.81791484 0.3129491 1.1551387 4.738294 -1.4126687 -0.69657016 1.7490115 -3.2021472 0.32342774 5.1854763 -2.3933747 -4.8086925 0.10812744 -1.8088205 0.7960587 2.014635 0.019427061 0.31919575 -3.4387105 0.3747673 -1.4971505 -1.9630251 -1.2494956 2.9287913 -1.5262716 5.2824984 2.1219032 -0.4013152 -2.0567372 -0.6731851 -1.5113368 3.6674852 -0.28604352 2.581254 -1.0295833 1.9878225 -0.6891532 -1.3504349 -0.48172012 3.1147645 -1.0373286 -1.4827154 -2.7876043 2.820027 0.93755376 -2.8009756 0.31827378 0.5243631 0.25382394 4.211038 -1.2758349 -0.5912831 -0.76565516 -3.3427088 -0.37728757 0.3513247 -0.55340505 -0.32597452 -1.4595361 -0.077997796 -4.8310347 0.67488384 0.6166045 0.9269441 0.57457054 1.3130872 -2.0011559 3.8051095 1.1379784 -1.1131442 4.6435356 0.6768131 2.4785619 1.5692253 1.1853387 -0.5457545 2.7211761 -0.77805823 -2.4674945 0.98170584 -5.921672 -2.795295 -0.56118387 -3.59027 -0.3543539 2.3376417 -2.4693763 0.78501844 -1.8136756 1.37085 5.315876 0.2722019 -0.26488113 -1.0585512 0.8620468 0.19319798 -0.59487337 2.0034156 -0.77196586 0.19437936 -2.2323637 -1.2228374 1.5771235 -1.0186588 -2.0348647 1.7436602 -0.7643907 -0.5768975 1.5768584 0.7695103 2.30805 1.3922293 0.017241374 -1.039221 1.6312592 1.3336962 -3.020069 0.22030935 -3.3189404 -0.09836316 -1.1153748 -2.1697733 1.9761168 -1.093658 -1.0497919 -0.6343405 1.8282859 -0.15598997 3.1029272 0.73998934 0.7499071 1.3739706 2.3199885 3.9519157 -2.229918 2.6003642 1.4409112 0.040477887 -0.15007772 -1.4644057 -3.7816818 -0.7040244 2.8619013 1.1852891 -1.9015144 2.8356771 -0.16879511 0.31515214 -2.2540789 1.4341004 0.07156606 1.9521055 -0.89467883 0.72067 -2.2815151 0.9433564 0.9635007 -1.4085586 0.7571636	1,2-phenylenediamine is a phenylenediamine in which the two amino groups are ortho to each other. It has a role as a hydrogen donor. It derives from a hydride of a benzene.
25195382	0.0009689778 13.340557 1.4778144 0.06274883 0.24119702 -20.928883 -1.4077806 -0.3230848 10.466721 5.4006567 1.7018604 -5.0634003 -10.39866 8.54765 3.5571458 -2.3229268 7.4578137 -7.3875976 -31.002705 15.105673 -8.183939 -20.538279 -16.369547 -3.673141 -14.3390875 6.6531835 1.741699 8.464242 1.7280447 -8.078955 3.5614443 -2.1896064 4.364638 12.652157 23.0997 -0.8862835 -5.373644 11.5791 0.40152258 -2.3707392 -14.314121 6.1001706 -0.95611686 0.040734574 -6.3966093 -1.8999403 0.4226434 5.505098 -2.9414973 20.329182 9.725041 -4.7348886 10.809503 0.2600437 15.711571 2.7577453 -5.1179647 11.048423 -6.644283 -4.7373075 6.061043 -9.780087 5.3677535 15.336331 -7.723927 0.03693202 4.7818923 6.767358 -0.1936511 -7.643643 -1.3540136 8.467984 -13.346201 4.405787 3.8043485 -4.055452 -15.829913 13.8620825 0.039041653 5.6448255 -10.427746 -6.8698854 -3.6231134 5.201034 3.081067 -5.051581 12.7841 0.35909516 12.072945 -4.067522 -0.5657025 -1.7857192 -1.910671 3.0112555 -3.861585 -1.5581264 10.46939 1.3688164 1.8845599 -4.676737 14.208497 -0.4225523 -15.570291 -1.0699311 12.20859 2.9250581 0.9705791 1.7926713 0.71475667 5.575132 -7.690409 3.565174 4.9704237 -1.818645 19.770046 -12.06406 -4.0905337 4.613206 12.614268 9.523044 8.273788 3.6242278 -18.611925 -2.895278 7.880936 -22.311369 20.228544 10.72893 -13.997138 10.942207 2.2189 7.0454955 -15.5780525 19.633696 28.23157 0.9289655 8.2317 -3.2420638 18.224672 14.564767 -5.010171 -1.7659584 3.419403 5.6547627 22.20163 -8.89693 -10.224728 20.965855 -16.87107 2.3679304 11.2452965 6.04442 -13.032334 4.4052396 0.17632216 6.526763 23.725927 12.76942 18.57078 -8.435058 -19.256636 -0.51740974 -12.79097 -2.5017443 4.7144995 -4.6666827 33.69337 8.705993 -13.443939 -3.201716 7.6431313 11.018133 10.37416 -3.822353 -5.3866935 1.0248227 15.787531 13.751409 -1.9586174 -1.5736678 -13.103309 0.6782938 -12.190211 0.6825768 4.576986 -1.1426868 6.5082054 -9.857503 6.465177 -1.9665861 8.155539 7.808259 2.9527454 4.8709083 1.3043165 8.790403 5.6893926 1.0227424 2.3527467 1.3549759 0.42859018 -2.4895499 9.029845 15.510706 7.914477 -0.61989605 -0.3779465 0.9633897 2.4379928 10.984311 4.3652983 -2.1168878 -9.284936 -5.6549497 -4.7886405 9.504096 -1.497941 4.0379324 8.103558 -5.7695103 -2.8878722 -7.9519753 -0.50130445 12.892877 -7.8150287 -12.293972 -11.65655 1.4244019 2.9584658 6.0535808 0.75529367 3.3947241 2.7447474 6.01148 -2.7275155 -0.60529524 12.622819 0.631102 -12.782222 -7.712429 -3.2286391 -3.550754 -4.173308 -1.5891982 10.763525 -0.64285886 -1.2683051 -7.9750376 -2.9380162 -4.7858834 5.2147202 3.2033703 -6.3627152 8.66355 8.101515 11.1251335 1.0529926 -18.386883 -6.523089 6.3229284 -10.262174 -4.0058794 3.256685 -0.69027805 4.2016907 -6.687056 8.705756 2.2592976 10.649363 -1.2822673 -0.328133 1.289046 0.56987613 -3.1164837 20.270721 14.75677 0.5982738 -9.107837 4.631142 6.952113 1.474007 -8.114321 0.31124422 3.2060966 10.995629 -13.326916 -9.895369 -3.7397673 11.967581 2.9289546 6.2346716 -11.548902 22.22769 -3.3566747 1.5781772 -19.26703 -0.8147577 -3.5267072 8.4413395 5.941933	7''-O-phosphohygromycin B is an aminoglycoside phosphate, an ortho ester and a hygromycin. It is a conjugate base of a 7''-O-phosphohygromycin B(1+).
122198240	1.8818427 12.450049 -1.7651402 -10.3663225 -0.72265613 -13.70724 -4.5607615 6.647821 -8.877607 7.1531825 8.182116 -11.422774 1.919717 0.2607165 -0.92099905 -6.1318517 4.92878 2.782478 -17.911556 9.4752445 -10.037719 -12.1281595 -5.9520693 -15.896133 -6.7082806 10.011911 7.851215 13.900953 -7.384159 -12.4839945 -1.8611392 -7.6328883 0.60687417 14.42819 13.258417 10.892378 -2.6174028 13.560393 -2.4709046 12.172434 -3.9937992 -5.0289345 2.0465443 0.8079927 -17.636303 0.30568957 0.087728925 3.4303756 -4.8970895 10.3156805 11.668673 4.8479447 7.523008 8.822204 6.930294 -3.3945813 3.6787198 1.2863047 0.3314092 -6.891053 -0.05553183 -12.880665 5.8393755 15.377758 -3.7886086 1.9610046 5.2106075 3.878138 2.5627513 -4.821599 4.736673 7.2050347 -10.181196 1.6656163 -2.9963305 -0.69216734 -8.540563 6.7534413 2.707847 6.480155 -12.158219 -6.217389 0.81435317 12.33789 6.1215672 -6.6871743 -2.0258946 3.6834621 13.145527 -7.4627404 1.1693479 4.9711823 5.1622 4.6492753 -2.8106587 2.1210759 -1.2321757 -2.6158588 -2.9258847 1.9216464 5.9568152 1.9863002 -9.967835 -6.0877943 -1.815693 2.4046714 -6.1902304 1.4394556 -0.35978177 12.239524 -10.423526 -3.9072142 -12.769007 -2.4430044 0.91742456 -3.8420744 -1.878561 9.507408 6.646965 12.920828 10.701649 2.3763738 -5.832809 -1.7404345 9.493081 -18.473866 17.130072 16.695885 -7.446298 8.650576 17.339777 -1.5867969 -8.866971 7.621623 14.306642 -4.534207 1.228838 2.668037 22.302786 4.3823605 -2.0314023 -1.3758758 3.6779113 13.27875 15.982261 -18.982353 -6.51002 12.858465 -11.65594 1.6022525 3.4813986 -3.0432253 -13.680105 4.612192 -3.4312465 0.57285637 10.725316 11.477507 16.989584 -7.403748 -20.77532 5.231089 -5.3163133 -10.51068 5.6505017 -8.391002 16.517977 11.221347 -9.32494 4.187133 -3.2155018 10.59481 3.0438936 2.1676648 -2.1306207 -1.7099491 20.687496 12.301281 -13.527861 -13.400228 7.2683625 -1.3738229 -13.589295 4.143315 12.341475 6.779672 -6.5948386 -2.4686816 8.163372 10.98691 10.495808 15.59928 3.089042 -6.6276717 -2.719901 6.620398 8.461339 7.1469593 7.0098124 -1.0707119 -6.2770596 -4.123827 4.343322 6.969446 1.9475106 -4.8536844 4.7881804 -1.784377 6.544124 2.159259 1.4658175 3.4889724 6.0759478 -10.166015 7.3925986 1.3392377 -9.391874 -6.8514595 7.496469 -3.7851632 -1.6594589 9.218922 -8.075552 9.319731 -21.210321 1.9311996 -9.410587 4.6856403 -11.304286 7.7813644 3.4796467 2.7233973 -7.312595 -7.308497 3.4048784 1.4334632 12.381242 -1.8213841 -7.6543183 -5.507815 0.66523623 -2.7555354 -1.1717182 -3.696348 4.5249295 -2.8865457 -1.140735 -3.1551068 -8.554246 6.2308006 16.080957 4.116565 -4.0363317 6.1716666 -0.41923353 -3.9783993 17.999094 -7.9433227 -6.2360706 -4.214024 4.004996 -11.739908 -5.540977 -4.037084 2.2570758 1.9448812 11.32931 -1.7935505 13.351626 -6.2136497 -6.5008936 -0.3986494 4.5696254 7.59173 8.139936 7.835355 -3.4991 -2.1177092 1.3624516 -7.446624 -13.424718 3.2425635 -0.0869603 2.8965619 12.392916 1.3073719 -1.5549366 0.0064120144 12.955914 3.9318135 14.326351 -3.0667112 12.402121 -4.3129044 -0.14375076 -12.023756 6.0708385 -0.2884366 9.017309 6.5855966	(S)-PGJ2-S-glutathione conjugate is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin J2 (where the newly formed stereocentre at position 9 has S-configuration). It is a glutathione conjugate, an organic sulfide and a prostanoid. It derives from a prostaglandin J2. It is a conjugate acid of a (S)-PGJ2-S-glutathione conjugate(2-).
21864432	2.1783977 1.210484 2.0242815 -2.6163397 -5.4564376 -3.8448267 1.207323 2.3804717 -0.94065154 3.1774087 3.0157804 -1.2008532 0.9505378 -2.2458653 -1.7265285 -3.528101 1.1700448 -0.6652272 -2.3438103 1.7733517 -5.1086154 -4.1186996 -1.4953014 -4.107305 -2.9423764 0.7626537 1.8840934 2.9878373 -1.9598918 -4.1090508 -3.0273242 -3.620003 1.3783866 3.8013315 1.8681264 1.8532039 1.3140717 2.522036 0.61381644 6.5791416 -3.2901483 -0.5242535 1.3364761 -0.6238733 -2.153437 2.375197 2.015884 -0.6942089 -2.8615348 -0.6606631 5.3336964 0.2599121 2.4859471 3.6108742 3.7551756 2.0281549 2.2514853 -1.6902179 -1.4533923 -0.28679156 2.0719533 -1.9748981 0.10384877 1.4666404 -0.9015821 1.7292132 2.6763628 0.02049768 1.9656065 -0.6141804 1.9099579 1.8315263 -5.0317917 -1.467953 -2.9671853 -1.644034 -1.7305676 -1.6883336 0.51899517 0.2342377 -1.5208558 -3.7665315 -1.2057916 0.45664155 1.9387326 -1.6021718 -1.0543318 4.4129014 -0.25323343 1.942071 -0.8078229 0.847693 -0.78186 2.055509 -2.1584818 2.396132 3.028332 -0.93805695 -1.5058119 -0.16435647 2.7527082 -1.0585318 -1.2613009 -1.7887157 -3.6580694 -1.2616748 -1.1460336 -0.30825505 0.50919473 3.0390687 -1.0567294 -0.6779422 -2.0967314 0.06124505 1.0981258 1.433997 1.1490278 -0.64408594 1.9802027 0.45153025 2.942655 -2.7732751 -1.6471764 -2.0410304 -0.41967413 -1.6613764 3.1890943 3.9313686 1.0555774 2.00846 2.7648928 -1.1516404 -4.7614474 1.9101456 2.2805076 2.5419574 2.053123 0.059009314 6.0521092 -0.35183805 -0.6363378 -0.33852494 -0.71294904 3.271981 4.1606426 -5.009243 -0.94216394 2.9795473 0.9409464 0.9894819 -0.517453 -1.1227212 -3.085741 -1.2836169 0.45211115 0.80727667 3.0086052 1.1977658 1.9231082 0.97344047 -4.429225 1.1924664 -1.7200799 -2.2895057 -0.6043177 -5.2461476 4.413498 3.3797002 -4.0643506 1.2205998 0.8029648 2.3366637 1.385451 1.5853724 1.7055241 -1.7286342 3.7210634 4.0018625 1.1231997 -2.4758782 3.7567754 -0.4554036 -2.1923127 1.4640338 -0.485811 -1.252929 -3.88407 3.162677 1.0950106 1.9436707 4.0124846 4.1452675 1.4551337 0.070529 -1.9617139 1.5115103 2.8014357 0.3018785 -0.33974993 -1.1208048 -4.4385605 -0.8145267 2.0273492 4.3920555 -2.0779142 -0.9010558 2.7476778 0.5429663 2.3333561 3.015611 -0.09595536 0.17823647 0.55605876 0.5787025 4.1156435 -0.38241962 -4.441224 -1.318775 2.4318728 2.5144787 1.5904056 0.1455724 -3.7841344 1.9063091 -5.821539 -1.4489555 1.0834949 1.095631 -1.9355209 -0.75821614 1.5978804 3.4373567 -2.0765173 -0.93479025 1.835858 0.729623 2.905966 -1.5375051 -0.048525214 0.3501803 3.7698338 -0.07907897 -1.5627918 -0.72285175 1.295555 -2.12057 1.5266985 2.8075964 -2.5706868 -0.7956667 4.0437016 2.184513 0.29750615 1.6407468 -1.7993565 0.604983 2.3858736 -1.3709496 0.8235599 -2.2007997 1.89596 -1.4445173 -0.49128312 -1.3836895 -0.36523885 0.3444407 -0.010035381 -0.48947617 3.430619 -1.7809734 -0.19851525 1.4203553 5.0194592 4.849705 2.991352 -1.5162632 1.04853 -0.46797514 -2.894865 -0.96465087 -2.6465678 -0.11041219 -2.940131 -1.7681317 2.5383968 -1.1715676 0.6581661 -1.2400417 0.27049574 0.7958296 7.766008 0.33186 3.3417554 -3.3059196 -0.2902915 -3.841569 -0.9527811 2.137617 4.664401 0.76491696	1,1,1-propanetricarboxylate is a tricarboxylic acid trianion obtained by deprotonation of the carboxy groups of 1,1,1-propanetricarboxylic acid. It is a conjugate base of a 1,1,1-propanetricarboxylic acid.
5920	-2.3156123 1.833537 -0.35705954 -9.54973 0.1775871 -9.170027 -1.737951 4.961359 -3.2882445 -0.82521766 6.7913456 -9.595543 0.16875741 8.313689 4.843462 -2.582128 1.6329596 -0.1337079 -13.020168 8.88059 -7.6475835 -8.577114 -4.7844706 -7.677562 2.3125093 1.6519516 -0.44168773 5.03208 -2.02333 -2.498197 2.2677424 -2.1501145 4.6931624 1.6698571 -0.66129595 4.7169895 0.68225414 2.8358107 1.4438158 2.218522 -4.9342465 -1.7180345 -2.9266498 -5.849983 2.9967403 0.16519776 7.5996857 -4.068227 -2.4025779 7.7037077 8.144767 2.8174374 1.8945868 7.435042 0.15175222 2.5937054 -1.6658968 -1.1914865 -3.895136 -1.8638992 -2.108358 -3.5577698 -0.28386915 2.0509558 -2.9220943 4.2516656 2.8171933 -0.6990254 -2.9215426 7.1270847 4.129987 -0.82103306 -5.463362 -1.3972657 -7.4253025 -3.8999572 -3.2287107 4.948973 7.888704 7.5451784 -3.3672392 -2.1626875 -1.1511847 -1.6895357 4.451569 -2.329166 1.5844761 1.5146677 8.68617 0.87161994 -3.0371144 -4.1692266 -2.7718954 1.8440493 1.1073618 3.8556004 3.3181512 1.261441 -6.7489414 3.356432 5.97978 -4.44764 -7.7485237 -4.0272727 0.39787877 -1.2688953 0.39181447 -1.3830893 1.3008437 -0.091810435 -2.309861 -3.2684271 -4.6777067 2.0862293 4.332541 -3.6222422 4.6623096 1.7293556 2.8747334 6.123515 3.7928197 -2.3269157 -7.281236 -0.24158674 6.3811197 -5.4319906 5.2182884 6.221695 -3.8311117 -2.1144476 8.058016 1.5624841 -10.53017 4.344234 11.271588 6.483535 -2.6687334 -5.7598753 8.28123 3.1165254 -4.013994 -0.48764065 -1.8925006 3.6430678 12.754879 -12.798237 -0.77981204 3.204955 -5.265083 2.2424843 7.0414143 -3.4738264 -12.797825 1.8789448 -2.977254 2.4377842 10.5369005 1.9935734 -2.699383 -4.158737 -2.0693622 0.4299839 -3.5624373 -4.592361 7.823724 -7.3799644 12.958366 4.5734644 -0.6489849 -3.0391097 0.10579391 1.858805 8.351269 -4.512542 1.2771938 -2.9657948 9.463003 0.41722295 -8.8029 -1.4121479 6.680807 -1.5200906 -7.1244936 -1.9312607 5.3630977 -0.74453807 -5.6359515 6.7693596 0.66567427 1.4404895 6.4832516 0.1181326 1.0676559 -2.2709272 -7.911232 -2.9458768 -0.033125967 -0.8889066 -0.33135107 -3.1081164 -2.416585 -11.375755 3.1708198 1.2779437 -2.9038262 -2.5309331 -1.4229759 0.26202306 3.5941615 3.0970747 -1.8118232 7.619523 1.9335907 6.3210773 5.4941907 0.23539935 -6.4400406 5.433261 1.2945043 -1.0190784 3.4693623 -3.6036053 -8.570523 2.7711735 -9.380039 -1.8544476 6.8541574 -2.1114206 0.96776 -2.8117788 2.8575892 11.356231 -0.513665 -4.6388164 -0.594299 -0.19310792 -1.3651739 0.77240366 -0.77504987 0.92371994 1.8204123 -4.1166964 -3.4987466 -1.2617068 5.3189 -2.0991988 2.77327 -0.8692381 -5.5694404 2.5815926 0.22608222 9.066228 5.1540003 1.5266231 -9.040742 -1.8174903 4.317192 -9.343666 7.8698297 -3.6961668 -2.8853297 -6.566296 1.5669518 0.9206171 -3.8832154 0.78701854 4.147288 3.1561062 4.136004 2.1285908 4.6626897 -1.6630931 1.0704496 9.582009 12.075185 -4.451352 2.2832103 3.428555 0.0679354 -0.30063748 -8.956638 -6.864857 -9.09683 5.7935734 8.9583845 -4.449252 5.555334 1.958982 6.157923 -0.60382766 6.1934223 -2.329564 6.865556 -4.72025 0.78964216 -5.892728 1.3643984 1.1612854 5.4992113 4.77431	3,3',5-triiodo-L-thyronine is an iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions. Although some is produced in the thyroid, most of the 3,3',5-triiodo-L-thyronine in the body is generated by mono-deiodination of L-thyroxine in the peripheral tissues. Its metabolic activity is about 3 to 5 times that of L-thyroxine. The sodium salt is used in the treatment of hypothyroidism. It has a role as a thyroid hormone, a human metabolite and a mouse metabolite. It is an iodophenol, a 2-halophenol and an iodothyronine. It is a conjugate acid of a 3,3',5-triiodo-L-thyroninate. It is a tautomer of a 3,3',5-triiodo-L-thyronine zwitterion.
6926	-1.5241371 2.8550568 -2.2952917 -0.4523363 1.8897482 -6.4042053 -4.00212 1.539711 -1.443538 1.8689828 3.285559 -3.7479417 -1.1838675 2.710257 3.4148264 -1.966167 0.52100235 -0.4721341 -6.6553335 2.4012353 -3.8685641 -1.5862434 0.5168295 -2.4117262 0.7137903 -1.1128815 -1.1950678 2.3444552 -2.5853853 -2.5351958 -2.0167472 -0.05440855 0.94499266 3.3506978 -0.317605 3.396213 -0.19563429 2.2858548 0.24511303 -0.7003894 -2.0039997 1.0222651 1.7704233 -0.14578487 -3.1638324 -0.4507709 4.4717975 -2.3784096 -1.5458595 3.1949544 2.5331514 1.7522031 2.7376442 1.6244231 -2.1666348 1.6128144 -3.2628436 -1.303106 -3.2826145 -1.9122051 1.7926811 0.103691965 0.3738271 -0.30601212 -3.1695006 1.2918509 0.05801308 1.6370687 -1.217361 2.4228888 1.6010046 0.2777722 -0.8061326 0.13175298 -1.1860441 -1.641387 -2.8496385 4.0607615 4.5639763 5.3290257 2.6359625 -2.606689 -0.25519353 1.5423663 -1.4101112 -1.0721071 -1.130952 -0.03163269 3.454655 -0.521192 -0.3997227 -3.7957315 -1.8408439 1.194926 0.50211215 1.0488906 2.3815744 -1.6715778 -3.6245608 1.1082678 -3.370398 -0.81933415 -3.6331642 0.5466634 2.0133834 0.004928112 -0.35217345 -2.3923938 1.9188583 -0.035751253 -5.2818584 -1.3141534 -0.82895625 -2.5145538 3.7296753 -0.7538338 2.746943 1.6890051 -0.69370437 4.9986696 1.842526 -1.0596769 -4.1433225 -2.9774277 4.3292065 -1.6751168 3.7200947 0.82599264 -0.0664282 1.4875495 2.9625072 -0.29129496 -2.099669 2.2875571 2.5391674 0.7699596 0.58144987 -3.6454697 0.32415438 2.442941 -1.8409332 -0.9879396 0.28607404 0.6593165 6.9398985 -1.0888021 -2.391873 2.317219 -2.7245436 -0.043677367 6.388703 -4.502938 -3.0989115 -0.8586504 -1.8147249 0.8335258 2.3934155 -0.88810444 0.7728723 -2.7446926 0.5372579 -0.8712219 -3.6071727 0.59772015 2.8633945 -1.8329421 5.746079 1.3568848 -2.1001 -2.620555 1.4013572 -0.49347734 4.3537083 -0.50394464 1.8158985 -0.07806796 4.0179725 1.395113 -2.323625 -0.60614645 2.7289774 1.786892 -2.5461767 -1.3932791 2.579238 1.845885 -2.6833665 1.2714372 0.5001941 0.09083606 5.0017104 0.57487655 1.3070045 0.36525014 -2.962951 -1.9574692 2.5968385 -0.14883655 -1.2250623 -1.7408228 -0.7707278 -7.2655582 2.85406 2.441924 1.3593912 1.8069661 0.5041116 -0.8265594 4.1402283 3.4799166 -2.2055051 4.591475 0.009371165 2.6598916 2.7672403 1.0161275 -0.4673387 1.1907964 -1.9494996 -2.6756864 -0.43713748 -5.0148787 -3.7875319 -0.41765624 -2.699677 -1.9649885 2.88075 -0.4231643 2.2691133 -1.2054582 1.3559974 6.7288723 0.47845793 0.3374995 -1.3089232 0.4820807 0.25287974 0.0018080072 -0.3592084 -0.9349979 0.12725934 -2.8027368 -1.6756243 1.5095484 -1.8829567 -1.3144208 3.6811287 -1.8330014 -1.8219377 1.0213751 0.19405591 3.7868693 2.3462415 -0.22385797 -3.0283065 0.57325673 1.6466663 -2.6885157 0.42538956 -3.0329866 0.23826337 -1.9332179 -1.0213886 2.4593022 -1.97202 -2.3800344 -0.66796947 2.2500958 -0.18914154 3.7550268 1.3562336 -0.77407914 0.8796102 5.1793265 5.8794785 -2.048998 1.9784476 1.0468161 1.4473493 -1.462399 -3.6477811 -3.973381 -1.7340202 4.444201 4.2150054 -3.480873 4.413101 -0.70318794 3.2792575 -0.9100977 3.4238157 -1.430383 3.8031857 -1.5303386 0.25954235 -2.274167 0.41585058 1.1660018 1.625688 1.6865584	2-aminobenzenesulfonic acid is an aminobenzenesulfonic acid carrying an amino group at position 2. It is a conjugate acid of a 2-aminobenzenesulfonate.
6971250	0.29382387 4.088718 -0.11637479 -2.2065337 0.5725595 -5.903652 -3.869004 2.3255782 -0.6805781 1.9826909 5.84256 -4.564522 0.7793956 3.0202656 2.1689498 -0.53315574 -0.39679947 -0.12670705 -4.668185 2.2787206 -3.6057482 -4.0367565 0.20961697 -3.528945 -1.2736769 -0.5288732 -0.4288113 3.0590208 -1.716024 -2.0088403 -2.0692747 -1.531873 1.9328086 0.9843699 -0.06116186 3.294501 -0.327942 2.4096346 0.6333552 1.279278 -1.7660774 -1.0517576 -0.32537127 -1.6480267 0.9160242 0.9098277 4.7502995 -2.1777706 -1.671557 1.121853 4.4660378 -0.7724156 1.6773725 2.8719893 -0.07249656 -0.5664526 -1.9341769 -2.0807667 -3.2682142 0.6506263 -0.007085424 -0.51429385 -0.9097892 -1.6611775 0.50409603 1.2321588 2.3319893 2.1347175 -0.99828506 1.4228411 1.7397553 -1.8231198 0.8253632 0.90362936 -2.004989 -3.6580935 -2.2077067 3.2110324 5.9590197 1.3941284 0.74545705 -4.726919 -1.3873862 -0.8158997 1.1432397 -2.3751366 -0.866972 0.5984092 3.3345847 0.30151287 -0.4223894 -2.1043077 -0.4940452 0.10761833 -0.34297156 1.3457321 2.363231 -1.7549218 -3.2065978 0.6159502 -0.6033105 -1.7835205 -3.115918 -1.571347 0.25060073 -0.6815095 -0.018489324 -2.8530035 2.839498 -0.7835693 -4.1002436 -1.1770251 -0.74203575 -0.05155176 2.925662 -1.609897 -1.649606 -1.4783882 1.0029551 3.411165 3.100754 -0.6548169 -3.780021 -4.1550093 4.5242534 -2.2162106 2.3529885 3.6773148 -1.1687531 0.18408322 -0.45956248 -1.979856 -3.8352206 0.34568635 2.2507415 3.6903071 0.4605374 -5.3813443 3.2537677 2.113122 0.8398371 -0.6769002 -1.4479791 2.7671838 5.98169 -2.8581123 -0.37801138 3.5058637 -1.5289029 0.12195857 4.1526833 -2.0060065 -5.618281 -1.014009 -0.09923374 1.206912 3.0991652 0.4079936 -1.0913775 -1.3134868 -1.8199126 0.307917 -1.9312773 -0.28818825 3.7458675 -2.3254585 5.219553 2.5155416 -3.4102955 -3.509014 1.3278157 0.95657265 3.6080484 -3.25125 2.7436435 -1.041272 5.2023373 1.5709289 -1.8673892 1.751193 2.138763 -1.0132542 -5.282684 -2.242515 0.07276973 0.030380607 -3.9923565 2.2417507 -0.27201217 0.16729932 3.1200392 1.430023 -0.3690837 -0.42415667 -6.3766766 -0.38435012 2.652229 -1.6093578 -1.5356871 -1.0258781 -1.8501549 -4.961771 2.0550954 2.411381 0.034444585 -0.5274549 0.91617155 -1.296737 3.1443186 2.938974 -2.1013992 3.74144 -0.43993238 1.1447614 2.0174005 -1.7043529 -0.5638041 0.94651866 -0.29294747 -1.4748756 1.2547005 -3.5367093 -3.094245 -1.4253778 -2.0653455 -0.80223346 6.8539147 -3.3751223 1.2679385 -4.168293 0.8043068 5.139187 1.9725083 0.110295326 -0.638134 -0.32325566 -3.4672515 1.1563085 1.9907107 -0.28053856 1.714396 -3.6056213 -2.8562303 0.6048805 1.5839776 -1.4760929 3.208006 0.7805385 -2.0083678 2.2932222 -0.10656732 4.2046924 3.4420726 -1.0029393 -3.9047596 -2.0117896 2.0152204 -3.6390705 0.7916617 -4.3408437 1.6321447 -2.7242668 -0.81946945 2.2742522 -3.4175138 -0.74372756 -0.77962756 1.671833 1.2669517 2.603676 2.1686165 0.43933433 2.751604 6.1491632 6.003395 -1.6357841 4.726001 1.8805318 1.9947323 -0.30250585 -4.738089 -3.5874162 -2.7487333 2.5017262 3.5597637 -2.7560384 1.6144291 -0.6430065 2.1185203 0.82115465 3.2059689 2.2156827 2.4202206 -2.275879 3.8638852 -0.76780736 0.8507057 -0.6351873 2.2336004 1.8039505	2-hydroxy-4-nitrophenolate is a phenolate anion that is the conjugate base of 4-nitrocatechol arising from selective deprotonation of the hydroxy group at the position para to the nitro group; the major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-nitrocatechol.
13291615	3.6286812 5.6725817 1.575577 -6.3824105 -0.68571484 -7.1728764 -3.7440891 2.947163 -6.192571 4.976426 8.292237 -7.6293645 3.4033191 2.1518047 0.7737631 -4.502803 2.9159636 4.6294007 -10.7797 3.1413324 -3.837583 -3.4255478 -0.43559137 -10.042989 -4.397827 5.0904193 2.7770815 11.284113 -5.7952957 -5.5001774 -0.7779808 -4.1653595 -2.3313522 6.175857 9.230025 6.4355173 -3.081722 9.056385 -0.3633375 5.587447 -0.05104159 -6.0954857 -0.42027843 -1.785581 -7.6791987 0.34592313 -1.8371537 1.5099975 -1.2438569 3.8821135 6.2554665 3.4559393 4.5299206 5.0066886 2.4922972 -4.4722176 -0.2848471 -0.748802 0.88666654 -4.177596 -1.0217663 -8.495745 -0.8809346 10.456069 3.654499 -0.6700328 0.7701148 0.09815552 5.2119837 -5.1477866 2.9380386 -0.3105354 -5.8230906 4.1734324 -1.7228862 0.6043222 -5.482188 7.4108667 1.5786388 3.9916463 -5.6017566 -1.5106335 0.116303384 8.235707 2.388524 -1.3296124 -0.80458474 0.62990594 10.10413 -4.8497624 2.7420425 4.6047354 6.4000707 -0.625655 -0.23815952 0.41841787 0.7156432 -0.18989988 3.269858 3.4804559 4.1199307 1.6923667 -5.364503 -2.3070216 -6.325807 6.1124725 -0.70588225 -0.93078405 3.5538332 8.56486 -5.806991 1.5166607 -9.674067 -2.683861 -0.20823076 0.83488995 -3.7413213 4.20612 5.080165 7.989673 11.836697 1.6260214 -1.1903939 0.559965 5.7726326 -16.068235 7.8927794 9.254613 -1.7609221 6.830888 9.510975 -5.5769315 -4.0765257 3.9869595 6.494317 -4.169268 2.2775497 3.1505358 11.830068 2.37004 -5.572864 1.0911458 1.6480492 4.2516885 9.334285 -13.247189 -4.6680083 7.7519636 -6.4713254 0.41165185 0.49165004 -0.5194255 -7.545816 3.3361585 -2.1646883 2.0979562 2.031797 9.231529 13.585482 -1.460959 -10.549099 4.5270343 -2.4077523 -6.1156416 6.8717856 0.28307247 5.374567 9.770256 -4.9573083 5.5738254 2.5324757 9.691383 -2.5359597 2.9618263 -2.5757024 0.91881514 13.162958 5.0932508 -8.679573 -8.790287 2.8948295 1.5123388 -6.1850986 0.06267959 6.0593185 3.8544984 -5.246917 -0.09397248 4.517417 7.2245727 2.7705927 11.197291 0.5867857 -3.1646996 1.3640021 3.6412692 5.499184 4.200927 5.8000484 1.6494356 -2.8285973 1.1991352 3.005909 1.9339902 3.2487926 -4.956275 1.073733 -1.7947891 2.5080786 -0.11740807 -3.3044653 0.894698 4.3746185 -8.887436 1.8609753 -2.1407878 -3.314909 -3.4059389 7.041743 -2.8430872 -2.0206409 6.598988 -4.0860434 4.5637393 -14.644161 2.566304 -5.547305 1.4274583 -4.750832 5.766136 3.6947832 2.7342656 -2.5452285 -5.175374 2.4825132 -0.4112075 8.203329 -2.7021935 -6.005436 -4.4140134 -2.1798444 -1.4340657 2.006847 -3.5347874 0.5615721 4.111527 -0.101035446 -2.0467582 -3.9701588 6.7167406 5.971644 0.48549992 -0.96475416 0.87190974 2.6952605 -3.1796439 6.733156 -3.2661548 -6.7761345 -3.5605521 2.799054 -6.206356 -1.7598227 -2.8669927 4.7634544 1.7886324 4.47704 -3.4907117 6.862038 -2.882719 -4.9139557 -3.5178046 1.8672941 2.8266137 0.7824036 9.684721 -1.5716488 -0.28168997 6.249925 -4.320254 -7.6229277 2.7652788 -4.865275 0.25737113 7.96718 4.6867332 1.702414 -2.0848675 7.161471 4.52602 6.9361587 2.8389864 5.575132 -1.2565023 1.9184517 -4.203479 2.7214007 0.93604004 3.972454 4.5180616	13(S)-HPODE methyl ester is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 13(S)-HPODE with methanol. It derives from a methyl linoleate and a 13(S)-HPODE.
91857070	-2.1415658 5.7325587 2.8643577 -0.0075678937 0.2597891 -15.910664 1.7442669 -1.3687952 9.886561 3.077307 -1.3954644 -4.28551 -8.561263 7.5693817 4.1598706 -0.91398656 4.832706 -6.6453137 -19.856472 8.586228 -4.6319942 -12.239353 -8.108554 -3.2653232 -7.451216 2.38721 0.88083446 4.4230533 1.9037997 -4.4111433 1.8847693 -0.8487171 2.3257952 6.847143 14.332862 -0.49698788 -4.108008 7.2991605 1.2050693 -0.0902935 -9.43328 2.3817832 -1.7830689 0.69406337 -2.0482051 0.020169288 -0.7633097 4.9739304 -0.2863653 16.601706 4.99568 -2.291647 7.808334 -0.59156525 11.877016 1.086219 -3.6905894 7.6389885 -2.7648547 -0.8725941 3.125284 -5.8152423 0.50751036 4.3834224 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199543 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842923 -5.4541607 -12.579928 9.074045 -0.7365627 1.8447189 -6.80175 -5.4346294 -3.796737 2.2235913 3.5902524 -1.2844386 7.326426 1.0961331 5.271621 -2.8911965 -1.0308539 -0.96332484 -0.69311726 1.5473666 -0.8921212 -3.5334797 6.2118125 3.1599338 0.81476295 -3.249807 7.221018 -1.3350321 -10.354689 0.04335823 8.8116045 3.7954543 -0.40315825 2.1368504 1.0661709 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.7472534 -10.765066 5.9618883 -0.73208654 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.523211 -2.7965095 10.92512 10.768888 -6.5255876 0.2416736 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145292 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386452 6.5798945 14.350768 -4.2301726 -13.26875 1.8997383 -5.7168937 -0.27043888 4.017728 -1.5704201 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.4606762 1.2909333 8.137971 8.710623 -1.921868 -0.29101908 -9.155353 1.3946896 -8.078786 -0.42089668 0.32790846 -3.9079823 2.8614955 -6.464813 2.2520626 -1.2114961 4.9758477 4.3531885 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503791 1.6899654 -0.4774994 4.389252 10.120816 4.161597 -0.2979071 -2.4968767 0.65587986 0.19600436 6.1438656 2.0800617 -1.5055803 -6.408725 -2.911956 -4.5650315 6.165231 -0.75674176 1.0560912 3.1372309 -5.600255 -1.9175833 -2.312533 0.45931494 7.398263 -2.7152824 -8.305138 -7.4342337 1.404678 4.4106092 2.2821252 0.8887757 1.8658524 2.83342 2.40277 -2.9423378 0.26587898 8.599747 -0.44456905 -10.286951 -4.891045 -3.9692926 -1.951187 -1.9634635 -0.5530569 7.0604153 2.4884417 1.3616648 -5.3159013 -1.6002141 -2.8324502 2.7711594 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730464 -11.288507 -5.312571 4.022767 -6.888741 -3.7220259 1.6996775 -0.0985015 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.7736871 -0.113977134 0.114183225 0.258599 11.545534 11.1045265 -0.77539456 -5.041757 5.0998735 4.88217 0.50235945 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.2253346 -4.175774 9.6674385 3.4310658 1.9572195 -4.542277 13.503807 -1.3460648 2.4739075 -11.022974 -1.2654358 -3.4645953 5.7101493 2.688315	Beta-D-Galp-(1->4)-alpha-L-Fucp is a glycosylfucose consisting of beta-D-galactopyranose and alpha-L-fucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-galactose and an alpha-L-fucose.
257435	0.86572504 5.1365175 -1.8832814 -4.659203 -0.85229003 -2.9583821 -8.486039 3.392644 -4.601209 2.3394313 8.727944 -10.362961 0.3688599 14.471321 4.56736 -2.7842133 7.970775 2.2736592 -9.9248295 4.507723 -3.822699 -4.032259 -3.601248 -7.398681 -0.06642564 0.5936793 -1.1529902 12.812997 -4.52336 -4.3316984 1.5852355 0.12516084 1.6576133 5.6309958 2.4206893 3.577086 1.3603476 3.1492712 -1.1322767 -3.935121 -3.3179755 0.9081979 5.225206 -8.160861 -0.22602591 -3.340728 8.246266 -6.4596224 1.8243204 4.5626454 7.253664 -1.4627556 3.7903588 3.5565705 -3.5621533 3.782895 -5.117344 -3.7388682 -5.0956464 -1.3978249 0.58478945 -4.593143 -4.741069 6.737452 0.93135136 -0.65945464 0.48570243 1.4298835 -1.157345 4.4568853 0.2137436 -1.6965789 -2.280995 -0.5026851 -0.3912561 -2.7705402 -3.6425169 14.093857 9.501942 9.103875 -0.23842369 -4.6642623 0.72763485 3.0497537 2.125729 -3.1957996 1.4948465 -4.599889 15.144261 -5.983653 -1.3284134 -6.1985636 -1.0851778 -1.4282986 0.9356749 5.9659038 -0.82812935 2.0900106 -5.586637 1.6826541 -1.3007847 -11.1309185 -9.111492 -2.2163525 4.182097 5.317932 -0.9112733 -7.536481 0.57726145 4.0767484 -4.851038 -1.9432731 -4.755054 -2.8209527 9.859744 -4.8379226 2.0015628 -1.3100911 4.006849 9.593652 3.0791426 0.54921955 -5.0043845 0.7832683 9.97462 -10.659788 8.100974 5.7040486 -0.68049604 5.35193 5.717981 -0.10970195 -12.467874 3.661888 11.827934 6.765282 -0.8967839 -1.3018572 5.3667426 8.801618 -5.03349 -0.14807686 -1.2773575 4.478382 8.565297 -9.382594 -5.2217307 2.9620736 -6.8791184 2.0868282 6.3381634 -4.7652783 -14.03584 2.5100048 -3.3402338 0.12993325 4.1525526 2.637845 2.9063845 -8.696471 -2.8049257 0.5704078 -5.8966627 -5.9035707 4.8424063 -3.4852371 12.330532 6.830992 -3.542024 -3.9998088 -0.4633817 3.0581048 6.196559 -2.1894166 0.56247145 -2.8148184 2.2176511 2.7974455 -6.7549157 2.0731041 6.1833115 0.08284924 -8.674122 -2.8184402 5.287164 -1.5876099 -7.819353 6.3037586 -1.5156964 3.4130776 6.675816 -0.66074383 1.6910856 -1.5431591 -5.1204705 -3.2292883 3.1568723 -2.8243876 -0.17310207 0.61616355 4.8758354 -8.261807 1.9859078 3.8260622 0.35822204 2.9969764 1.0502521 -2.3196914 4.981795 4.310115 -1.6474683 6.3270683 1.6796516 -1.5773793 6.82166 -0.09013311 -0.9223489 1.351524 -1.3981309 -0.87364495 5.79997 -10.406477 -7.623454 -4.2547593 -7.6863937 -2.5117893 6.998697 -4.385471 2.4939842 -2.70899 1.6068883 7.311136 4.0724964 -5.7794104 -0.7238771 1.3494865 -1.1584078 0.3721409 0.51408464 -4.405983 -0.4871999 -6.4614544 -7.705146 0.39345664 -2.9325411 -3.684034 5.341418 1.3676927 -5.3879137 1.0969087 3.7809079 6.6766305 6.5086145 -1.2990974 -4.5231347 0.9960365 5.23292 -5.6871996 0.3680058 -10.501175 -2.8094633 -3.7734458 -8.230029 5.7403617 -7.3744726 -0.8370043 -2.041559 -0.50770485 2.6218035 5.1968737 3.023684 -3.5955575 -0.12794872 12.0421715 12.176156 -5.7662044 1.2633637 5.470865 -0.8077506 -3.532564 -12.889761 -8.064721 -7.689979 7.767262 5.393013 -4.319168 2.4866612 -1.541559 8.895145 1.1828306 1.979713 2.3960814 10.9156475 -1.7206821 1.7016941 -7.82641 2.9803605 -0.8950542 0.29942387 7.9648323	2,2-dimethyl-3-(4-methoxyphenyl)-4-ethyl-6-(1-pyrrolidinylmethyl)-2H-1-benzopyran-7-ol is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4, a hydroxy group at position 7, a 1-pyrrolidinylmethyl group at position 6 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene, a member of phenols and a member of pyrrolidines.
158608	-2.054459 2.498973 -4.0219984 -3.5272396 -1.4361749 -6.5572925 -3.4023423 3.1386068 1.2111207 1.159537 6.6741514 -9.482379 0.2853979 10.077334 5.2382145 -1.1463045 7.0290227 2.3008604 -12.450789 3.144676 -1.5915498 -8.910655 -0.6719271 -6.268225 1.3395699 0.28900844 -0.28990284 11.347094 -2.2824194 -4.3967338 0.14764243 -2.4136639 3.9830873 5.6819725 2.2163053 3.8213468 -2.0259917 3.5973725 0.670482 -2.7845411 -1.3030668 0.45117992 0.14136995 -8.463721 0.8397774 -2.9772718 7.7050805 -3.5067868 1.9193637 8.124406 6.5658736 -1.0621955 4.1283975 6.9355044 -1.2557305 3.823804 -7.0897245 -3.843709 -2.10095 -2.3143938 -2.997892 -3.2630389 -2.8331628 3.1058643 -2.6634018 -2.336879 4.3494716 4.6274714 -1.806545 6.366574 4.737387 -0.6046041 -1.4231036 -0.83613795 -1.9393266 -6.695601 -8.688761 12.534298 11.045886 9.180241 -1.2060823 -5.004434 -0.32860243 2.452917 1.4726971 -1.4577827 0.28515214 -4.7039676 11.792167 -5.6049905 -1.5191756 -3.1658447 -1.943627 0.0513966 -1.3082292 2.678147 2.6669693 0.76303446 -4.469865 0.43946782 1.2263184 -9.22764 -10.575058 -2.803526 6.805207 1.4516635 -2.0015848 -3.9807835 1.7985039 0.6704094 -4.6569486 -2.5522637 -3.1105921 -0.32433254 8.277478 -3.5599728 0.5873221 -2.0922987 4.2157965 9.135068 5.5875244 0.8876915 -6.069455 -2.500776 8.934835 -8.725944 8.457864 6.62784 -4.3578544 3.972929 3.9822958 0.3044098 -10.462126 -0.349998 13.145154 6.563662 0.6351208 -1.443079 7.547348 10.671702 -5.00808 -2.3774376 -4.2700725 6.0647726 8.779802 -8.0860815 -3.8057034 1.4131603 -8.932401 1.1087207 7.5196996 -2.8317342 -17.365332 3.6550636 -2.097378 1.7000926 8.959216 2.3288612 -0.7295729 -8.411211 -5.585024 1.5912884 -2.7690935 -4.153044 7.152965 -5.0950174 12.120274 5.8204517 -3.085652 -5.608284 -1.2805783 2.8494918 6.540392 -2.821254 -1.306124 -2.5403981 5.394208 3.334888 -3.5175252 4.1805487 3.045412 -1.5111792 -10.327651 -3.9607582 3.8927178 -1.7022269 -6.1691155 5.6438694 0.73101485 2.351797 3.8528192 2.985682 1.7138784 0.7328883 -8.528821 -1.7365239 5.34789 -1.9348454 -0.30580062 -0.5051838 0.4742579 -8.897112 3.0654614 5.293347 -0.5096257 -0.83246434 -1.3251281 -3.5229495 4.0402646 1.0892537 0.33137336 7.9170666 1.059528 -2.233405 4.7540493 0.7411146 -0.18102276 2.3325953 -0.5650264 -2.4227684 2.8329296 -6.2101197 -5.9922147 0.11357399 -7.750475 -2.2683797 5.27363 -3.323441 0.8337124 -5.410056 5.2842836 7.838594 3.0310006 -3.594253 -2.8069594 1.1721638 -0.99845713 0.60629416 0.4568455 -5.2532163 -0.64585084 -7.9691987 -7.751683 0.4118877 2.2014737 -4.320354 4.6673436 -0.29783854 -2.855485 -0.10882594 4.7274003 7.240208 2.660689 2.212579 -3.090889 -1.1102461 5.1359468 -6.8363233 0.43732482 -7.4726677 0.5288715 -9.798309 -6.004863 3.4242668 -6.463565 1.1867068 1.9458902 1.2964101 2.5173478 3.2736816 1.5091636 -2.7351446 0.9764229 12.329231 10.464305 -0.9368355 3.5664642 3.5927377 1.2879395 -2.7203555 -13.321538 -6.2740674 -5.389431 6.6896076 8.156051 -7.571156 0.88675654 -0.9846981 10.630791 2.449897 1.3755338 0.3678288 8.793291 -1.8240285 2.6354318 -8.643331 5.744103 -3.0292995 3.2562175 7.7602057	Versicolorone tetracyclic form is the tetracyclic anthrafuran form of versicolorone. It is an anthrafuran, a versicolorone and a member of p-quinones.
21933914	0.42807025 1.7526915 0.5134122 -2.2558901 -3.389006 -3.593925 -0.4140734 -0.104917035 -1.0116898 0.058706366 2.2757037 -3.3258867 0.035542138 0.7005868 -1.1457306 -0.8461281 -1.5026419 -1.0371848 -3.1064684 1.2230117 -4.0664907 -2.9157882 -1.3566539 -2.5087488 -2.3704596 0.55755186 0.87041575 2.3010821 -0.5826384 -2.298575 -0.1237569 -2.6491432 -0.9173869 2.134997 2.9271324 1.8273972 -0.7157241 0.96691996 -1.1907481 3.5104527 -1.1846923 -0.6593213 -0.72850466 -0.99367017 -1.6791571 0.517215 0.8686278 0.52506566 -0.89056623 1.7818458 3.4248939 0.5988537 0.23624748 1.4817599 1.7593315 0.6670685 1.8990265 0.26985106 -0.7875997 -0.6610574 -0.52142745 -2.1715121 1.3457168 2.4617097 -1.1970438 0.89939034 2.4275165 1.2702701 -0.12637976 -0.7349886 0.3652974 3.5002608 -3.1371646 -1.5951377 -1.983006 -1.0499132 -2.4178975 0.21854636 0.007001877 2.6546452 -1.4891257 -1.147899 -1.0866729 1.4511396 1.0158473 -2.4218638 0.040353846 1.911453 2.138065 0.36879733 -1.044771 -1.1440039 -0.87925744 0.9806887 -1.2362888 2.9694476 0.43220013 0.94371057 -2.0988145 0.29077315 1.5325878 -1.0809661 -1.3109746 -1.3673327 -0.41860524 -1.5285505 -2.134684 0.32067907 -0.8515255 0.9935638 -0.7688483 -2.909095 -1.850009 0.22267345 1.1873039 -0.29210314 0.80833113 1.1787387 1.3410771 1.359311 1.3694324 -0.13353899 -1.5050927 -0.24042621 0.23753263 -2.1454592 3.049303 3.7117696 -0.190765 -0.37996456 2.9732919 -0.2753677 -2.9874768 0.6070982 1.5691388 0.1937917 -0.36480367 0.08768742 4.0006695 -0.62581825 -1.5706929 -0.36590907 -1.0049596 2.0674348 2.5676777 -3.6297014 -0.2720194 0.53813374 0.39947623 -0.23956724 -0.98879945 -0.3624087 -3.5707865 0.43944052 1.3260239 -0.6003664 1.4065645 0.83808964 1.1168022 -0.7287411 -1.6662434 0.9150448 0.259686 -2.907371 -0.31994522 -1.5863705 2.5730588 0.9834925 -1.1375878 0.6614237 -0.94867414 2.9744337 0.12411669 0.5844194 -1.0051056 -1.2074883 2.4716816 2.9382305 -1.6756115 -4.246619 1.6549911 -0.06538669 -2.0660386 1.23363 0.7643108 -0.34502065 -1.6498406 1.4460864 1.1210469 2.2705386 2.0374372 3.224366 1.0224228 -1.595202 -0.020965993 -0.47351477 1.4377456 1.0847656 -0.077619575 -0.75480795 -1.0081793 1.2911723 1.142782 1.8953885 -0.043367825 -0.38660863 1.3912498 0.45567113 1.6837873 0.6983777 1.0318714 -1.6459432 -1.0684545 1.0452266 0.5385275 1.3128444 -1.6958635 -0.050597686 0.90436625 0.4303484 -0.44907624 -0.19792864 -1.0847329 0.5924259 -3.3749874 -0.33333614 -0.4152605 0.89852846 -2.170772 1.75144 0.79458594 2.5900822 -1.5921397 -0.93187356 2.4660678 -1.2878197 0.9220315 -0.8260997 -0.42455855 -0.50900704 -0.104524255 1.0622618 0.57475924 -0.3781209 1.704589 -0.37590677 -1.0787423 0.71758586 -1.2950547 -0.17084771 2.0775554 1.033293 -0.686718 1.8421932 -0.8531033 -0.1980806 1.2497678 -0.4975855 0.72828746 1.1342273 0.7243085 -0.9821319 -0.39695582 0.5759216 -0.20350543 1.7192783 1.016055 0.27104786 2.021373 -1.8004813 0.54248625 -0.8792051 0.08034335 1.8387043 3.1678572 0.43270376 1.5974923 -0.26084405 -1.1730291 -0.9612522 -1.6187035 0.2605305 -1.3318594 1.1469197 2.7552094 -0.06657614 -0.8400481 0.38019848 1.3966486 0.2254245 3.9080265 0.58175266 2.5966172 -3.9216428 -1.6859461 -3.1651223 -2.2946675 0.10997781 1.8365692 0.49213356	2-hydroxy-3-methylbutyrate is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group. It has a role as a human metabolite. It is a conjugate base of a 2-hydroxy-3-methylbutyric acid.
170014	-6.3627114 2.1633613 0.0049665123 -1.7835793 -1.0421745 -5.715355 -9.230227 -1.6729051 -5.2352104 5.2651086 9.947692 -11.146805 3.6529405 15.546334 6.2991834 -1.6877828 6.832311 1.4143863 -17.681818 8.7225275 -3.2850754 -0.7380231 1.9743214 -12.713811 -5.1470866 1.9974718 -3.0089178 16.12317 -3.016585 -5.688987 5.218162 -1.1497072 2.299769 9.652571 4.6760855 4.2241054 0.39483836 7.708377 -0.06996802 -3.1107926 -1.1394255 1.1984924 -2.8046627 -9.840829 -0.2753512 -9.823408 9.143292 -8.805151 3.3803613 4.654836 8.979071 -3.2155676 5.6270766 4.372756 -0.29590935 0.71454674 -0.50612587 -4.852731 -5.4913454 -5.704097 -7.735564 -4.286407 -2.1896346 12.917955 2.9609168 -3.7993596 1.4773444 -2.4205775 1.5956521 3.7831461 -0.21567158 1.7419524 -5.288443 5.6988134 -5.116597 -0.6783073 -7.1306148 11.089609 10.596389 10.091748 -1.8439455 -2.160745 -1.5912101 3.436354 1.8992548 -3.1856976 0.18300137 -3.2668757 16.482702 -2.0601492 -4.8150463 -4.9710956 1.6497718 -0.7708178 4.5083756 3.484115 2.6357868 0.6820682 1.6958736 3.159219 1.8412902 -5.5247097 -4.676064 -2.2359493 -2.1720254 7.195407 2.663803 -7.874235 2.2759106 8.008399 -6.207654 -3.6157281 -11.462116 -5.713537 7.004068 -2.3189168 2.6492536 4.52916 -0.22005409 6.032165 7.064823 -0.16770618 -2.7448692 1.491415 8.376656 -15.018385 10.867784 8.164245 -3.3044295 6.698918 8.94572 -4.0742855 -12.83655 4.2000732 9.13293 4.7733345 -1.934818 -0.22343194 6.397342 4.4893436 -10.516388 0.43877903 -0.89104974 1.5630717 10.191865 -14.437695 -4.2296963 2.6652749 -10.070415 5.384936 7.234065 -7.2402816 -14.059295 7.599946 -3.1975987 3.992751 4.0036345 2.261176 6.2577605 -6.568654 -6.643181 0.38019478 -5.2326303 -4.0422087 9.495547 -3.0466046 11.816698 12.420526 -3.0823903 -1.8514676 3.2860682 5.3361263 5.5424905 -0.6790975 5.4691753 -7.673411 8.884634 5.0506306 -15.404733 -4.8623786 8.631118 -0.42544746 -4.958748 -3.131421 7.9319572 -1.3394183 -8.698985 6.8115716 0.99566114 4.5675735 5.5132074 -0.76078045 -0.068210065 -2.8246527 -0.70144284 -1.0685163 1.3884943 -2.6816764 3.934586 1.3094927 4.308276 -5.3906107 4.585351 2.3026745 1.5138931 -2.2072437 -2.836907 -0.0044029355 4.4565606 2.7169025 -4.307069 7.526407 3.4792643 -2.9410102 5.9079456 3.8887246 -4.370513 10.67523 4.0084496 -0.6365897 6.0321474 -9.918744 -7.8594737 -0.40331715 -12.033301 -1.4455423 6.731623 -1.442394 0.33995026 -1.3118526 3.8410757 14.311617 -2.8353662 -5.959742 -0.46817198 4.59417 -2.0019217 0.6356044 -0.82255167 -0.28400904 0.8279518 -3.3334272 0.85745656 -2.6406503 0.12679753 -0.036489785 5.106237 -1.9574298 -6.220412 3.3332043 0.059304006 5.847554 11.846786 2.625212 -6.138663 -2.4933834 2.494478 -9.169153 0.8512598 -5.4085526 -1.7661633 -3.2547445 -6.4668727 1.4254358 -2.4460814 0.98377645 -0.18432063 1.0418532 1.8273178 4.47242 0.785476 -7.409478 2.7540977 10.464098 16.25814 -5.5039473 1.7892139 7.932987 4.248075 -3.3583453 -15.813321 -9.733844 -15.709321 6.9379015 9.06595 -0.9007933 7.511545 -2.6308594 6.457542 0.7430543 3.8018146 4.598994 12.618265 -6.5483713 3.402727 -8.7848425 -1.134517 3.3880134 5.576826 8.559658	Dexverapamil hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of dexverapamil and hydrogen chloride. It competitively inhibits the multidrug resistance efflux pump P-glycoprotein (MDR-1, EC 3.6.3.44), thereby potentially increasing the effectiveness of a wide range of antineoplastic drugs which are inactivated by MDR-1 mechanisms. Dexverapamil hydrochloride exhibits lower calcium antagonistic activity and toxicity than racemic verapamil hydrochloride. It has a role as an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor. It contains a dexverapamil(1+). It is an enantiomer of a (S)-verapamil hydrochloride.
73587	-2.263715 4.360056 0.2641784 -7.0221415 3.8670092 -8.510599 -3.5252442 5.678577 -3.2683802 0.53659093 2.3125632 -6.599478 1.3398182 -1.3149136 -1.5743324 -2.4075599 -1.4300114 1.4330132 -9.296216 4.101983 -7.3956337 -5.0459867 -4.1759043 -7.6606684 -2.2511423 4.0066013 1.784893 3.7520468 -4.747324 -6.5569825 0.64962935 -3.6812754 2.5070317 5.1306996 2.3627217 3.966619 -1.0623734 5.926563 1.2068107 7.7460527 -2.6166272 -2.8590174 -1.9337981 -0.112968996 -9.903407 -0.613132 0.16749224 3.3241699 -2.343859 6.027382 3.6338377 2.380923 2.308422 4.336936 4.030417 -2.671222 4.423817 -0.11822429 -1.7736715 -4.10866 -2.8790853 -3.199419 7.942658 4.6058717 -4.744482 3.8360612 2.4890356 2.1514578 0.3029591 1.2949537 0.18668628 5.559489 -6.6435423 -0.047815174 -4.385648 1.1738169 -5.038616 0.066893995 2.1915717 7.5843863 -6.6452956 -2.918034 -1.0229394 6.8059864 3.6562603 -2.1087463 3.3174112 4.597134 7.051759 -0.2515332 -2.4559474 1.1880677 -2.0304735 3.3463376 -1.871476 0.38530603 -0.09340547 -0.41267082 -4.159528 2.667384 1.6240958 3.7429972 -4.4443507 -4.424331 0.53513396 -3.5842419 0.22855675 -0.9817807 0.050824232 7.114251 -5.4522414 -4.586244 -5.2699614 0.91787606 3.2965367 -3.8605838 3.6491663 4.86091 4.378108 6.5658545 4.330666 -0.16735789 -7.8530245 -0.40961072 5.0175705 -7.691288 10.291918 9.99947 1.4227203 3.867814 10.877576 0.07044041 -5.7883744 7.209044 8.4521 -0.42819268 -1.9672389 -2.9571826 13.524749 2.4781046 -0.8254245 -1.856719 3.5564685 7.7339315 9.791875 -11.915728 -2.4571018 7.0367856 -10.259752 1.428968 5.130016 1.3524466 -6.238277 1.0523468 -2.9382102 0.9297366 9.990029 3.892368 7.928301 -4.2332993 -7.798966 1.601625 -6.305354 -7.057829 3.393442 -8.774668 10.755609 3.8441927 -3.610799 0.67882484 -2.623544 3.2464423 4.0123644 -1.1023166 0.84193116 -4.7055187 11.115603 7.4957366 -9.956343 -11.959985 6.6240206 -2.7005455 -4.399905 1.2321566 9.908884 2.7167084 -3.1048212 1.6743734 3.0235572 4.969916 12.725422 7.6714296 0.8212249 -4.7745867 -4.629301 1.3603443 0.7860963 2.9119 1.7881578 -3.7618756 -3.6067376 -7.123091 3.878023 3.9515982 -1.569114 -0.8888203 3.987402 3.8090174 5.169869 5.8042874 1.1205077 2.850988 2.6221943 -0.84460044 3.903891 3.9045098 -7.9117813 0.32683238 2.66977 -0.10767989 0.9496997 0.09679139 -5.6769133 2.5341692 -11.346754 -0.74081564 -2.472896 -0.30219713 -4.678599 2.3697944 -2.39551 3.296344 -7.0052867 -3.417678 2.4312441 4.292436 6.0036883 1.09233 0.012946188 2.7113435 3.5403507 -1.0236024 -2.159353 -0.42495728 4.500838 -4.3191257 1.6608005 -0.5010947 -3.794131 3.4049392 7.8136477 3.4902384 -0.64423126 3.6342578 -4.3711257 0.2810306 7.939708 -8.343116 1.5761789 -2.3910072 0.85888594 -5.69122 -1.8799117 0.23823015 1.7508435 -0.8350344 3.6008244 2.4366803 6.5539093 -2.5246174 -3.1638875 2.2538645 3.569779 5.7974334 8.698902 -2.1365278 -0.31205505 -0.57165015 -3.183077 -1.5412014 -3.708547 -3.1072223 -1.6878155 2.3142118 8.292929 -3.1965878 1.6935886 1.1996952 3.1549444 -3.0891495 11.3345785 -1.2823884 5.279518 -3.2156954 -1.1110446 -6.213252 1.8192927 0.030154701 4.260542 3.3261752	Gly-His-Lys is a tripeptide composed of glycine, L-histidine and L-lysine residues joined in sequence. It has a role as a metabolite, a chelator, a vulnerary and a hepatoprotective agent.
23724704	-3.9511213 9.409888 2.9415917 -3.5789018 2.390869 -25.369593 -4.821778 1.6731523 7.335866 3.705677 6.339653 -12.8040085 -6.8480883 18.420753 12.639293 -1.7476897 8.911507 -6.05795 -31.47434 14.139834 -8.008335 -16.91741 -6.135487 -11.60467 -4.83846 2.2300296 0.2531 12.037958 -1.1883181 -5.464362 1.1806467 -1.54486 7.2909555 9.451364 13.178464 3.071437 -3.4060152 9.424262 2.6503873 -2.5598161 -11.904019 3.5123487 -1.7460304 -5.6491623 0.8302332 -1.3028995 7.553019 1.4361978 1.2770112 24.23523 11.386862 -1.3601155 10.200699 4.042064 9.606513 2.727497 -10.278269 3.3253665 -5.7849636 -2.0877385 -1.5128468 -8.700929 -2.3560135 5.1676607 -4.310102 -2.0015733 2.903047 4.3095884 -4.069664 -2.7599325 4.775048 3.925248 -6.506187 5.359414 -2.5265608 -9.05083 -19.527721 20.099972 7.2099233 8.117578 -3.6693313 -10.353985 -3.8025994 1.0436212 4.5205035 -2.412613 7.704554 -1.0780592 15.657823 -7.3710237 -0.92441875 -9.806057 -1.4513977 0.68999505 2.1246505 -3.6135714 7.7562747 3.902947 -6.814281 -1.6512755 7.855404 -7.683078 -18.80533 -3.2705324 13.999059 5.0813684 -0.9370133 -1.6139523 5.2020874 0.31157067 -10.417515 2.784988 1.5637604 -3.3898878 21.070154 -13.167825 -1.5117102 2.7227721 11.130477 13.608008 12.254505 2.4250124 -15.760699 -5.3074026 13.061928 -22.466124 15.013834 13.574646 -14.690729 6.5550356 1.3973229 4.3365455 -16.647678 10.397707 27.865438 10.505378 2.5030317 -8.979845 14.988956 17.395485 -10.595141 -1.3355945 2.0133572 7.6406775 29.458145 -12.598963 -7.6415644 12.261816 -16.519753 3.8568413 18.2047 -0.63485193 -21.451048 5.184078 -4.669916 9.597988 20.269444 8.258315 13.9362545 -12.11615 -15.473877 1.2537112 -7.2634134 -3.7180464 13.96196 -4.4134855 33.534557 8.827896 -7.9541187 -5.21925 5.7067447 10.633515 14.026067 -5.4782624 0.5847728 0.3708241 14.203411 8.753009 -7.058784 2.3350587 -4.3383617 -0.40443647 -17.1903 -3.6229365 5.5453963 -4.826914 -2.3174787 -4.880501 0.95702016 0.8251436 10.932655 2.4297142 2.0809562 6.2364473 -7.5857377 5.2562766 5.277449 -1.5523177 -0.541678 -1.3636496 4.5551753 -10.46928 7.369386 11.448675 4.2297716 -1.7852948 -5.2059374 -0.7706427 5.427278 9.112072 0.11175349 5.337326 -6.5530233 -2.9864688 -0.11785409 7.481425 -2.8919652 5.258444 3.3711958 -10.317981 -0.014727459 -10.925659 -5.631486 4.879799 -8.39775 -9.205302 -0.37272072 -1.607477 5.7626433 -1.9438246 4.3588634 11.53941 6.217107 -0.038799398 -7.1317377 -0.49260497 6.227284 1.7952746 -10.672471 -7.1145706 -2.3622327 -8.38517 -5.2516475 -0.6923257 9.201242 0.61602205 3.3180785 -6.8184323 -4.467309 0.9795339 2.4937334 9.367077 -2.2460756 6.1787505 2.1239476 6.6264462 2.6858644 -17.752144 -4.7014337 -3.5383546 -7.2368627 -9.624969 -2.3468888 4.347574 -6.8827443 -4.019346 4.891956 4.3191023 7.105794 4.4757032 4.156418 -2.054251 -1.1264392 12.228329 22.194687 9.792675 3.6437058 0.47615767 8.31318 4.831063 -6.058214 -10.9855385 -3.3194983 6.317923 13.490768 -11.849421 0.0087727755 -4.92966 16.738306 4.5037813 3.003017 -2.8355937 20.514864 -2.9528549 6.4738503 -14.861337 1.8406315 -6.710401 9.05268 6.206889	Pelargonidin 3-O-sophoroside is an anthocyanidin 3-O-sophoroside derived from pelargonidin It has a role as a plant metabolite, a mouse metabolite and a rat metabolite. It derives from a pelargonidin.
70788986	-0.37950206 13.996169 -5.8270607 -9.697846 -12.614302 -19.60458 -11.399984 1.6647629 -5.531942 5.498993 15.310578 -19.82282 2.7683246 15.201947 4.520379 -3.9128702 3.771036 -2.8266554 -27.93738 8.134937 -10.136539 -14.463105 -4.5875316 -11.879028 -9.20466 1.7185653 5.600439 22.094685 -5.425582 -15.403844 1.2836088 -7.4469166 -2.890871 13.487617 16.306442 12.779369 -1.3397439 3.650144 -2.3234606 5.4390817 -0.133746 0.5134006 -2.3976736 -10.439945 -6.6281586 -1.2568424 4.2178893 -0.1468341 -0.03471391 10.281393 15.715207 1.0362844 3.536312 8.236906 3.0563323 2.0300741 0.20735663 -0.9586517 -2.314453 -8.9536295 -1.8570768 -11.488429 4.15493 12.976372 -8.1958 3.7172375 10.662279 8.7741375 -1.9186462 1.1062946 8.235139 11.103124 -15.724228 -3.691115 -7.8059 -4.179522 -16.51466 11.448232 10.902032 17.379036 -6.8016877 -3.6828508 0.8442594 12.980436 4.2441883 -10.788871 1.0573659 -3.1578288 19.00212 -4.099841 -5.291875 -7.3466067 0.80474734 3.4057772 -0.80859226 11.183542 3.1876676 3.3624136 -9.231065 0.2099427 7.551666 -9.36896 -11.903029 -6.9966846 3.7865312 -3.5222692 -8.069418 3.1441932 -1.2747905 1.6044071 -5.7646217 -9.9738655 -14.647863 -5.396103 6.5797715 -3.8876183 -2.452536 8.437988 6.826964 14.729355 7.473588 2.0221956 -4.8346496 1.649729 6.8928857 -13.810543 19.071821 16.347971 -8.052893 3.701589 12.79297 3.5141215 -17.204163 4.6188474 14.803895 -2.5668204 -3.798862 0.6104312 19.865814 8.613257 -6.1327453 -3.6802535 -6.2826695 9.646953 13.94123 -22.218779 -5.7614827 4.2826147 -7.700098 -2.0343883 0.023194067 -5.2232013 -26.850378 10.101078 6.3300548 -3.21474 7.0398335 9.366574 6.5720706 -10.391356 -8.370401 6.3966365 -1.0509317 -10.993853 5.6608176 -2.6843736 16.687069 8.799853 -5.6634784 -2.7830653 -5.031391 14.887663 4.6252904 0.17140546 -7.335801 -2.66079 15.057495 13.36466 -6.794993 -10.814447 2.5814893 -1.8594937 -14.798509 -1.1611738 5.261316 -0.6434663 -11.977561 6.1846004 5.238233 7.2557282 7.9648933 11.120172 5.1062083 -7.4542375 1.0989091 0.2303878 10.268933 -1.3076429 3.026501 -1.0282815 1.5382711 0.08179644 2.8284042 6.4157085 1.8075734 -0.012489229 2.8775525 -7.893091 12.703279 -1.6710956 6.154518 4.5421557 2.224664 2.3464131 2.7661133 4.6943254 -1.1166805 4.0219045 5.234241 -2.602433 -1.152375 -2.4389994 -5.693269 3.5983136 -15.449328 2.4284313 0.034121916 2.0852723 -5.927247 6.4612904 6.1168027 13.62217 -1.2208433 -5.823694 8.447996 -5.5873175 -0.13427916 -5.473799 -6.117361 -11.514125 -5.9780817 0.19963065 0.34754252 -3.7024746 5.069394 -0.59212697 -3.5264409 -2.3354669 -7.5506697 1.7280892 8.693312 7.5197306 2.3849213 8.115087 -0.6669274 -3.9872103 6.2071757 -0.65593916 0.2094329 0.31670824 3.370001 -8.916962 -8.71532 0.8312506 -4.239859 8.384411 11.011416 3.6754177 5.9529066 -2.7507486 2.321185 -6.5453415 -5.2299123 8.334357 11.660455 3.2981348 5.110952 5.910758 3.5269997 -3.1093507 -14.8718 4.053487 -2.6314464 10.767716 14.059876 -2.6882434 -5.781686 4.983077 10.743993 6.4459314 8.262174 3.292987 12.166798 -14.626693 -6.1634126 -15.664413 -2.1089964 2.5572932 3.996597 6.448809	Rifamycin-undecaketide carboxylic acid is a hydroxy monocarboxylic acid that is an intermediate in the biosynthesis of rifamycin. It has a role as a bacterial metabolite. It is a polyketide, a hydroxy monocarboxylic acid and a hydroxy-1,4-naphthoquinone.
6675	5.5642676 6.570264 -0.9356357 -4.7910795 -2.187204 -11.769415 -4.6123247 3.3802485 2.2603784 11.10108 7.829281 -9.613259 -3.4712963 8.642979 3.3052444 -1.1940567 9.78306 -4.3904223 -15.488605 8.587802 -11.69201 -12.995956 -9.740537 -6.098279 -9.93927 5.629156 5.5338564 16.382938 -4.008815 -9.126347 -0.7346007 1.031435 -2.1335273 11.687588 13.37449 1.7532583 -3.4220984 9.754326 -7.1042547 1.6794593 -9.1266985 -0.79575133 10.787849 1.1610383 -7.4652543 -1.632805 4.0268865 0.2297858 -3.2605386 11.26711 6.2775106 -2.766824 9.664476 -0.6211399 5.249658 5.8528643 -0.86612785 8.573572 -2.241727 -3.3454897 8.511553 -8.000197 -0.39311925 12.077564 -6.7217536 -3.7285814 4.0366116 6.246238 2.5190816 -5.829981 -4.078346 4.3985143 -9.220786 2.2779992 2.8460472 -8.011901 -7.581772 10.336235 5.39219 6.469809 -4.606032 -4.7891088 -3.614547 10.41138 3.135945 -8.853444 4.79115 -2.142433 15.002897 -4.8993697 5.082927 -0.61942214 -3.7044518 4.2542086 -3.0262737 4.8250146 3.447464 -0.2446214 -4.6946707 -1.5897596 0.72693646 -4.8005867 -12.479199 1.5268081 7.81607 5.271572 -10.525015 -6.7500277 -5.0685296 11.433882 -15.768699 2.6251373 6.587813 -1.5918429 9.126625 -7.956392 -0.7068918 2.932054 5.4189587 13.002447 7.7699275 3.0445728 -8.726539 -4.2560787 8.46311 -14.299837 14.522935 5.4835267 -7.371799 10.8501425 7.201892 1.6143298 -10.574707 6.693152 11.09642 -0.25248486 8.231554 2.141222 12.681756 9.408882 -9.053246 1.1983011 3.076879 5.5260944 7.7204237 -5.7452984 -10.248505 10.295971 -8.277339 1.0724335 1.5780163 -3.41545 -6.165349 1.2811804 2.9262269 -2.2136617 11.7910385 6.640971 11.890253 -4.457596 -12.642966 0.40849575 -10.598959 -4.1385922 -9.750243 -4.01062 14.00975 4.8049664 -11.263219 -3.5025547 0.7752539 6.6716127 2.8123646 2.6564424 -3.7450345 -2.5892992 7.1625395 15.133984 -6.065299 -1.3072941 -2.1543107 8.028032 -9.125338 2.8028514 6.6028104 3.0545576 0.4321556 -3.121172 4.6392994 5.4873934 10.380716 11.538905 5.4934335 -5.3534327 1.8906794 3.9953148 8.403787 3.6326344 3.0382893 4.214893 2.4551294 -1.5061986 9.633164 10.871128 5.396079 4.395315 3.1726205 0.41008982 3.2824163 9.414673 0.67223597 -1.1937568 -7.8001213 -6.4681244 1.6365135 4.875869 -0.3733638 -4.511455 -1.2948369 -2.5960739 1.9638247 -5.3552628 -6.072738 3.7851393 -2.2807078 -10.245895 -7.64385 4.735381 0.18387602 7.5006647 1.1152275 0.9019045 0.88095605 1.0148453 1.6223614 4.093861 9.076458 1.1972967 -3.3516848 -8.795108 -5.939573 -1.1876523 -4.3716583 2.4920096 -3.5011458 0.32588905 0.88430434 1.4236454 -4.173785 -5.842121 6.7917175 2.7319417 -3.0327497 4.108576 -1.033366 7.4781938 7.3524933 -7.192454 -2.2234821 2.8905911 -4.842085 -1.9710314 -2.9423206 1.9130055 -2.3582559 -5.0064883 4.198843 -1.0186257 8.366282 -1.3212638 -2.6575532 -2.5474226 -1.7198077 6.6190643 13.9140415 1.7820346 -1.9049218 -5.428471 0.27385968 -7.0473566 -8.62674 -3.8929667 2.09001 1.1004219 6.7442117 -11.290218 -10.323341 -2.6632476 14.357408 4.1477017 6.9383655 -5.6939936 17.587683 -0.04787123 -4.7929354 -15.979601 2.4616213 -1.6135261 7.0691113 6.475565	Taurocholic acid is a bile acid taurine conjugate of cholic acid that usually occurs as the sodium salt of bile in mammals. It has a role as a human metabolite. It is an amino sulfonic acid and a bile acid taurine conjugate. It derives from a cholic acid. It is a conjugate acid of a taurocholate.
129900391	6.809341 8.560843 -2.2700906 -2.2747822 -1.3170464 -4.2513876 -2.111704 5.610345 2.2982156 8.956675 10.105746 -8.273213 -0.34194368 11.827524 3.792329 -2.5792894 10.629961 -0.68003035 -12.355583 4.337003 -4.0365415 -11.292069 -10.021624 -2.0594997 -8.947325 3.4342117 -0.24493602 15.29086 -3.2987404 -7.4323306 -0.11777099 2.6587517 0.2251263 5.852912 12.416869 1.376539 0.38512623 5.8353753 -4.2421 -2.496809 -4.2142096 4.1093016 7.7880144 -7.430352 -7.9630756 0.434321 3.123171 -1.2957771 -0.97829264 3.0191655 8.955222 -6.607466 6.2101965 4.2801867 6.477969 3.1163328 -2.048916 2.6373804 -4.441016 -4.3275485 7.828727 -7.2487316 0.8785902 14.588837 -3.9482079 -1.4833813 1.4546818 2.2366822 6.0383363 -2.1894572 -1.2369974 4.246194 -12.553592 0.9516082 3.4614546 -1.3448061 -4.955096 8.832323 3.648952 2.1772969 -3.3111374 -2.5698462 -1.3430548 5.1199007 -0.06747426 -1.7485563 6.353325 -3.8012712 11.676358 -5.2484827 0.076070525 0.408425 2.7463956 1.3595438 -2.528898 4.337465 6.328604 0.75391656 0.54616517 -1.4610482 5.065997 -5.2908115 -8.53593 -1.0814927 0.47659886 3.0876608 -2.8047297 -7.2583165 2.5101442 10.254088 -8.717941 3.0193238 -3.4196277 -1.2710999 6.535921 -4.2103505 -0.89228964 -3.0884933 5.847827 9.340212 7.085479 3.570169 -6.782365 0.93223906 6.62725 -13.768517 12.227243 5.239238 -1.9116163 11.329056 4.158888 1.6970942 -11.658784 5.784397 12.631742 2.0806968 6.69844 3.9196231 14.106348 10.389916 -4.55489 -0.50594497 -1.8182526 6.919947 6.99653 -13.953797 -4.9206104 9.814181 -10.2221775 2.9514666 -1.378715 -0.35804152 -14.004709 2.420692 2.8940344 0.6858048 8.577072 11.777792 11.91061 -7.204868 -7.3063364 3.143674 -10.332006 -4.674697 -4.000537 -1.4834285 9.671264 4.7890587 -7.7667284 -3.1039798 4.5712237 9.472662 1.974993 0.30230516 -5.3435984 -4.492905 5.6661825 7.797413 0.8685345 0.45102662 -3.5323455 2.5597959 -7.0509944 -1.6665314 7.7561502 0.34974173 -2.3865466 -0.095171675 0.80913174 0.31914452 5.999756 9.909418 5.2561717 -5.762474 0.89637125 2.8308735 6.5360866 -2.929822 -2.1286728 2.750121 -2.4661608 -1.595372 8.182499 10.162885 2.7223449 3.0413194 2.900244 -1.1820304 4.572049 7.8421035 -0.24071804 0.93627816 -4.402348 -6.2594156 2.0928788 0.53716344 0.25010848 0.78598 7.409258 0.726262 1.0107143 -2.5661914 -5.8358192 2.1821308 -4.6297326 -7.4567475 -4.1406364 1.8220168 0.756115 3.3728397 -0.9058653 3.9623194 0.14678986 -5.1889644 0.2067922 1.4314759 7.165299 -4.4455338 -3.1354525 -10.463984 -2.4345717 2.2374375 -3.4348955 -1.407724 -1.6244897 -1.2227519 -1.4317601 2.8606386 -1.114835 -2.0554185 2.2365377 2.596651 -0.5826818 0.6762048 1.1931533 7.1066747 4.333715 -9.186852 -0.41066027 -1.927236 -6.8686748 -2.30623 -5.905402 -1.3938925 -0.581063 -2.1201804 4.4549437 -1.3289273 3.4918141 -3.7926228 -1.0207052 1.2459309 2.5299983 1.7427804 6.625879 2.8157628 -2.4030812 -3.6621532 -0.14346504 -2.4293575 -5.98266 -2.7365265 -6.190486 -0.9716847 2.578954 -8.011412 -5.1885724 -1.4535944 8.868931 3.0558882 5.2564983 -2.3627083 9.412915 2.8755774 -2.696371 -10.538206 -1.0116817 2.0169437 2.7337244 7.913406	(5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate is a diterpenyl phosphate that is the O-diphospho derivative of (5S,9S,10S,13E)-labda-7,13-dien-15-ol. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of a (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate(3-).
91274	6.937017 8.478703 -5.924496 -5.7293406 -1.4316113 -1.8096017 -6.477863 4.7404504 -4.872883 4.8022547 2.8291912 -5.1634827 1.2662734 9.646109 0.5675003 -2.6883752 7.182903 2.13772 -5.099675 4.9505944 -2.2645888 -1.4882374 -5.077417 -7.0586815 -1.9295136 0.56856453 0.7528285 10.638969 -4.568725 -4.422661 0.30704784 3.7189894 2.2702801 6.468293 3.8647666 3.713986 1.6826271 3.699767 -3.919786 -0.5132038 -2.3548613 1.8511897 7.3040066 -1.4072404 -3.4794028 1.2416275 7.680735 -6.724142 -0.8340688 -1.1766464 4.1313424 -0.64972264 4.022597 2.2396767 -2.7407022 0.918092 -1.00633 -3.737002 -3.2168684 -2.870723 1.98308 -4.277499 0.5470324 6.887322 -4.8038507 3.291276 -2.4747458 1.4780433 0.85520864 0.7866194 2.4087934 5.507472 -5.6024466 -3.753292 -2.7059278 -4.13505 -5.5323706 6.907214 9.8395405 6.474929 -2.2168355 -3.7403522 1.5009923 5.1286607 0.8115247 -2.7997036 2.2225378 -0.030754901 11.7044 -4.105147 -4.9792504 -2.8535705 -1.822082 4.2704263 -3.7029734 4.4557323 -1.7238663 -0.4677944 -2.986042 2.5622716 0.52044463 -10.983781 -8.268391 -2.648363 3.0858212 2.0055382 -3.3011694 -5.716667 -0.4231826 4.407991 -2.536402 -0.96562237 -5.6498265 -2.5461633 4.55753 -5.991486 2.740399 3.1837547 -0.26257718 8.66034 3.169683 -2.0193775 -1.7609292 0.8755691 6.5389433 -10.6675825 10.603057 3.9267504 0.23696196 6.9541473 6.30634 -0.35671762 -12.088498 5.8838105 10.124527 -0.62469816 1.0217099 0.43604925 5.4172387 7.0255075 -5.49226 0.8348596 -0.13163233 3.414762 6.9434047 -9.520193 -4.728184 8.157749 -8.973479 3.4677615 3.1041915 -3.8753326 -6.392902 2.342345 -0.26752305 -2.7892582 4.200106 4.7162266 3.9462452 -7.6047916 -4.712297 -1.0674484 -11.156834 -3.6534524 -1.3033297 -5.9931765 10.085305 7.177017 -0.38908786 -2.8161013 -2.3693101 -0.9999032 8.040098 0.5177868 -0.04239364 -3.6703467 4.2951474 5.6339717 -6.235257 0.2648671 7.31141 1.309228 -4.653846 -2.7859302 5.2809215 0.86005557 -4.3724117 2.7237072 -2.8239803 1.0436178 10.970608 1.4995296 3.0126848 -3.064328 -4.8740673 -2.7691805 1.2706378 -1.8211081 -0.15753034 1.3132333 2.862316 -6.8937883 3.0217314 3.6522365 1.5954554 2.5733716 1.8466034 -2.9328604 4.71919 4.7192454 0.9634179 5.053313 2.0417933 1.9664 5.75541 1.126946 -0.894891 -1.3143282 -0.8267661 -2.3273363 4.623434 -4.1096416 -6.660465 -4.466766 -8.172289 -1.358331 3.1199203 -1.6354219 -0.36665416 -1.5027636 1.8272276 4.439905 1.6779608 -3.243303 -0.035046637 2.6501803 -2.4177768 1.2054169 1.0931373 -2.3119564 0.7871754 -7.9743323 -5.4453993 -0.097165115 -4.2765374 -1.4520892 3.8295722 3.017596 -5.4551597 3.433828 4.2926702 6.0911713 4.736376 -0.8576416 -3.586605 1.1447707 5.77758 -3.6433496 1.0554643 -7.9042096 -2.9067285 -2.159026 -6.22583 2.966646 -4.968797 -0.7730981 0.20459065 0.660282 1.600962 5.1450915 -2.040557 0.7052734 2.0984805 5.15751 7.3894153 -6.344494 -1.1361892 1.6903074 -4.9756207 -1.9095532 -9.37456 -2.65658 -4.037589 2.159832 0.6342074 -4.618968 1.7800491 -0.047596604 3.6200995 0.9682486 2.9054346 -1.3887178 7.245774 -2.7332003 -0.77843916 -9.646132 0.35947752 3.1001337 0.18928209 2.9564748	Tiagabine hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of tiagabine and hydrogen chloride. A GABA reuptake inhibitor, it is used for the treatment of epilepsy. It has a role as an anticonvulsant and a GABA reuptake inhibitor. It contains a tiagabine(1+).
24778688	6.7040315 10.6813135 4.7767806 -12.604352 6.7874904 -10.7796135 -5.578048 10.957399 -9.150239 7.684727 14.846825 -14.648474 4.2075043 -1.3508291 -1.9387087 -9.658318 -2.0364125 11.341994 -21.939997 0.21185812 -9.590376 -8.694172 -0.3392219 -21.759085 -8.864091 14.166652 -0.6609299 19.58368 -12.070823 -13.624245 0.7332442 -10.605687 -3.8656256 10.586457 16.210667 12.274142 -8.190098 29.103167 -3.0603735 12.589431 -5.8644233 -15.311383 -3.917235 -7.530807 -21.524492 1.7233081 -0.7531537 4.4071975 -1.5072379 8.658878 17.072346 4.9027257 13.555296 8.29325 12.255556 -15.527722 2.252424 -3.3156893 -2.3053193 -8.334465 -2.1680157 -20.858934 3.5468526 23.997837 9.93815 3.229322 0.72065693 -4.344776 10.604912 -6.0564666 -0.42634255 -0.8401383 -11.429477 12.296117 -3.0019398 3.375827 -8.077738 12.19254 3.9972057 6.0807133 -11.989712 -2.6636293 -0.09606287 12.54594 2.822684 -0.46032858 9.223105 8.073327 24.81741 -11.539364 2.362658 11.354374 13.67251 -3.570418 -2.612052 -0.3087025 8.272963 -1.1628463 12.62537 13.708121 11.573745 9.2309675 -8.446645 -1.2938005 -21.03987 8.343628 3.8031652 -3.1803973 8.854586 21.08354 -11.524261 7.514996 -19.309235 -3.28327 5.7920504 5.5437326 -5.0256715 7.005337 11.95299 16.452715 25.057663 4.5773745 -13.569651 -0.35531268 9.08042 -36.49078 19.242685 25.258331 2.708908 17.146406 22.075712 -14.3161 -9.668441 9.440628 15.379253 -2.136104 9.992968 5.893542 27.932358 2.521149 -13.00564 2.8282547 0.03701228 8.717916 24.318674 -30.197206 -6.484711 24.047424 -18.041471 2.3644564 7.5571012 0.77273643 -18.4204 4.2247295 -10.388726 9.313349 10.453435 22.657482 31.693562 -3.1723495 -20.33239 7.9129863 -13.335942 -15.0063925 17.157057 -0.5415654 11.646958 20.440094 -11.264778 15.5935335 13.029541 20.535374 -1.6507322 3.767501 -4.666601 -1.8436518 31.514801 9.731354 -20.97084 -24.061056 2.7937489 4.29846 -10.412344 -2.2512088 14.255111 8.706722 -6.70706 3.1840549 8.59018 15.690845 7.4970946 28.439512 -3.6455014 -2.820032 -0.729404 1.4121877 3.4311783 13.512732 7.9043736 4.0694156 -15.414099 -2.6370592 6.970391 6.7426333 6.7027645 -10.746875 1.8113198 -0.3307228 2.7689137 4.253672 -10.242781 -2.4240136 8.258397 -17.168072 -1.973995 -0.4144907 -10.736038 -1.1055005 21.204367 -5.8994737 -7.1354637 12.690961 -11.814301 8.292945 -34.669735 1.6169 -11.380981 0.07355683 -9.719142 12.179837 4.997657 7.182818 -10.225754 -12.201734 4.5327535 1.8942643 24.4215 -1.6010798 -11.164632 -0.1730651 -1.614463 -3.393873 7.3697505 -7.2625084 7.3975673 5.7322135 3.50641 -2.9539807 -5.713214 15.189894 10.053861 1.1782824 -0.23022874 1.7710601 3.4833794 -4.495519 11.678799 -15.019675 -12.676111 -9.440512 6.287251 -11.416957 -1.2886059 -10.842476 15.976675 -0.45045626 1.5375054 -12.053212 14.692635 -7.1760726 -10.847297 -5.458738 6.7726655 4.0368247 5.338474 23.824984 -7.0485797 -11.238365 13.93588 -8.375883 -7.0628166 -3.164463 -9.086754 -3.498961 16.729162 8.066747 6.0645742 -5.8613977 11.274178 8.892666 18.10555 6.682891 12.607357 -3.419003 11.0587015 -14.303841 5.1882634 3.6924057 8.199241 11.495147	1-palmitoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:1 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 11Z-octadecenoyl (cis-vaccenoyl) respectively. It derives from a cis-vaccenic acid and a hexadecanoic acid.
122198263	-1.2344534 4.7796574 -1.4274367 -4.9928617 -3.9926662 -6.161687 -3.4305177 2.7839906 0.49858278 5.2757125 2.7414184 -5.37981 0.8924093 4.657128 2.189154 -3.3737595 3.750487 -0.5506246 -11.197488 1.1218195 -2.7488973 -9.093172 -5.262323 -5.4954996 -4.3916063 1.3223064 1.811588 9.68144 -2.8836603 -5.3120866 -0.4466281 -3.470056 1.6631889 4.871556 6.85026 4.275335 -1.2320758 5.093963 -1.3347847 1.8686028 -0.8372733 -1.1751225 2.2369168 -4.702389 -5.169965 -1.6027001 0.05769003 1.7528473 -2.0439968 6.89665 6.2281117 -2.0713832 5.335134 3.9648595 3.9500144 0.3051774 -2.8586295 0.0129288435 -0.36612222 -2.9374952 2.565625 -7.2656994 -0.014693245 7.97663 -2.2918472 2.0634515 3.366283 2.6256666 2.2136645 -0.6288867 0.83155596 3.6578298 -6.6177526 1.1170418 -0.93335515 -1.8294619 -4.301519 6.3244967 2.208023 2.2718124 -3.2789884 -1.4189409 0.3273329 3.2704442 1.5345671 -2.6400719 3.7740216 -0.5185099 8.651201 -2.1238246 -0.014288895 1.6777433 2.6382387 0.24171399 -1.6825624 1.6785586 3.3009012 2.1183562 -2.3424737 -1.549803 2.9492655 -2.049052 -7.9689326 -3.1476047 1.5670872 2.1022456 0.20236278 -0.15078343 0.34318766 2.9846694 -2.8926537 0.33064267 -3.939977 -2.3521578 3.419333 -3.184128 -1.7186852 1.2995436 4.378066 8.122779 4.681956 0.9666941 -3.021298 -0.24446094 2.5877426 -9.335331 8.154582 6.4460793 -2.4363883 4.9193354 5.854882 1.676854 -7.5448 4.165706 10.879061 1.6284001 1.8347976 1.4126154 12.672382 6.1833487 -4.580423 0.681995 -1.0900415 4.3305306 6.8808007 -11.92231 -4.302036 3.8264217 -7.736331 0.7677264 0.588893 -1.7686596 -12.042178 4.0901313 1.4352881 -1.0754893 8.552394 6.7204432 8.144853 -3.8355749 -7.080581 2.952256 -1.8671051 -6.335403 1.148219 -1.927891 9.083103 4.417167 -7.58061 -0.63906235 1.9009973 6.196884 1.9505469 0.20174325 -4.0224876 -3.5391142 7.8522825 6.668595 -4.4914412 -3.4063075 -0.42509982 -1.0212777 -8.745092 -0.35388133 4.1642385 0.8963861 -4.477666 2.94553 2.359713 2.3540013 4.131261 7.2707896 1.4929128 -0.676664 0.09282439 0.71811354 6.5632696 0.7959626 1.7432894 1.9829897 -3.0314505 -2.9181674 2.5912778 7.4406533 -0.9231913 -1.3960686 4.4174876 -2.512373 4.01478 3.6226134 -0.4899872 2.476004 0.04202923 -6.746911 1.7765336 -0.6925017 -2.7412746 1.2315273 5.785518 -1.7219092 -0.26453224 -0.006970573 -4.337292 5.2239175 -8.246621 -0.853341 -1.9246914 2.845665 -0.30327043 1.117092 2.04431 2.5647216 -0.088462815 -3.094381 1.4565766 -0.70154846 3.7739244 -1.4292754 -3.4436793 -4.579304 -2.9047854 0.4785707 -3.3838036 -0.55911684 1.2094704 -2.0322173 -0.3203326 -0.8661066 -4.015383 -0.45324636 4.4586706 1.117694 -2.726537 2.8942404 0.5838008 -0.4516603 3.799732 -3.9593697 -1.3415117 0.29926878 -3.016218 -5.449643 -1.338374 0.90972376 -0.1923637 1.0127888 3.553019 0.5339053 2.0512931 -2.1893635 -0.50497 -1.5735561 0.22505671 5.185207 5.365809 4.1897373 -0.032644693 2.0050013 1.5503721 -0.6809279 -7.9921527 1.7663413 -1.7775714 1.7864978 6.018382 -3.73872 -4.359463 0.18626074 6.7253857 4.5005403 4.47108 0.39832392 8.69685 0.62094826 -1.2296256 -8.976825 4.5606866 -1.0932261 3.3170981 4.75734	Yanuthone I is a class I yanuthone that is 5,6-epoxy-4-hydroxy-3-hydroxymethylcyclohex-2-en-1-one which is substituted at position 6 by a (2E)-7-carboxy-3-methyloct-2-en-1-yl group (the R,R,R stereoisomer). It has a role as an Aspergillus metabolite. It is a class I yanuthone, a monocarboxylic acid, a primary alcohol and a secondary alcohol.
91857662	-2.3271275 9.6331835 5.842348 -0.016983446 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.138479 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.5018766 17.737724 0.6898061 -5.2229047 11.170491 -4.5837936 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.9962612 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348856 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058991 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.358305 11.021786 -0.6258317 -16.698606 -0.21127224 12.198044 5.784292 0.05041629 3.8765004 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976499 18.285799 26.465324 6.083322 7.5749354 -4.065649 17.140242 16.221907 -10.916312 0.7550254 5.9930053 4.4381948 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.432088 12.275757 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.7760358 -9.642932 -0.6868724 7.0062685 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962124 14.1577635 13.696691 -2.9476354 -0.7403699 -13.8894005 2.8463154 -12.124667 -0.41905326 1.3232124 -5.3204403 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199406 -1.0915827 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309734 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394156 3.0199468 4.5219154 3.552534 -3.9329987 0.7862262 14.385743 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.5699904 3.8585746 3.9902978 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430035 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.2677956 0.45074916 19.158459 18.623842 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264684 -0.6336343 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp is a trisaccharide consisting of a beta-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from a beta-cellobiose and a beta-lactose.
5352910	0.22639087 2.9389737 -0.13268882 -3.004954 -0.08611034 -6.12834 -4.0828915 0.4593333 -3.2337325 2.0876174 6.9460497 -4.391652 2.9042597 4.047988 3.212731 -1.2738453 2.4995942 0.090694636 -5.9951816 3.9766471 -1.6502211 -2.326009 0.85028064 -4.7094893 -1.0440408 -1.2956326 1.4875318 5.5794597 -1.7990274 -2.68021 -0.6946045 -1.5572138 0.6209304 2.2173095 1.964442 2.4063678 1.6415262 1.8395114 1.328722 0.41487446 -0.7575191 1.8305302 0.38017863 -3.1840327 0.28882307 -1.6359034 2.8154838 -1.9490838 0.0050804764 2.1730773 4.3796353 0.37219125 -0.16161136 1.613111 -1.1633736 0.18880436 -2.617536 -1.3725826 -0.83432966 -0.6203306 -1.8292958 0.08690063 -0.7182927 1.9362679 -0.7728796 0.8750764 0.11176067 -0.0453121 0.97936004 -0.16588707 1.759502 1.4624172 -2.243268 0.73160255 -2.1524096 -2.3172996 -5.407511 5.5496716 3.393541 5.2088118 0.2837782 -2.3223848 -0.6462043 1.0413402 0.3402542 -1.4184319 -2.480637 -2.337681 4.730114 -1.5160345 -0.57558495 -2.960129 1.0395337 1.4280499 0.3533548 -0.50970376 0.96022123 -0.57086706 -4.0957575 -0.18501829 0.67234313 -2.8673387 -3.0719981 -1.6200016 1.0852933 1.9632889 0.13397658 -4.545263 1.4517379 0.40407205 -1.2621843 -2.535193 -3.8415012 -1.8716077 3.6684792 -1.5600706 1.0252129 1.9032018 0.6249159 2.926388 2.569411 -1.3381627 -0.83874524 -1.6091939 4.7500305 -5.3026023 2.8925939 3.397359 -0.9132743 0.9894987 1.6923732 -0.71626514 -4.9803824 0.7634167 3.327323 2.3366477 -0.9123699 -2.7101715 2.6272109 3.8689644 -0.7677555 0.86162364 -0.93775535 1.2577009 5.9515533 -5.965372 -1.7122251 1.2769068 -2.5000076 0.7169497 3.4559367 -1.9159966 -6.304508 2.2584932 -0.39016998 1.008012 0.7236568 0.5237161 2.446187 -4.858225 -2.735089 0.28616196 0.36311644 -1.8426006 4.4729958 -0.96146786 5.750027 4.1049824 -2.6143951 -1.8858415 0.24128313 2.9368064 2.6183677 1.1070755 1.1505293 -1.2354171 3.5405676 0.48760355 -3.0513494 0.08488606 3.8030224 -1.1189214 -4.892771 -1.3492408 1.9594588 -0.70499337 -5.181175 0.806681 -1.4918417 0.74168324 3.640369 0.0012699142 1.4926682 -1.0845587 -1.5926043 0.40607005 5.5720906 -0.8214044 0.707047 0.17792907 0.5272601 -2.9352694 1.5668342 2.0067613 -0.3780421 -1.0546243 0.8170067 -1.4484382 3.7407455 1.0453631 -0.7972444 2.9963386 1.670288 -1.4759717 2.8453014 0.3551149 -1.2894012 0.026928276 0.2562907 -1.3503398 1.5635006 -1.5746454 -4.674235 -0.27732176 -3.680453 1.341462 2.0456252 0.4232878 -0.38476333 -1.125791 2.789542 6.031244 0.6639267 -1.9442749 -1.9296601 -0.581931 -1.839762 -0.56879544 -1.5552938 -1.9875664 -0.20093456 -1.023775 -0.81350005 -0.3528824 -0.19891971 -0.44492283 -0.4114983 -0.14405127 -2.551269 1.3897253 0.9579236 3.495986 0.6289867 -0.49578974 -1.3754311 -0.49040556 1.992382 -1.850188 -0.24266092 -3.4209025 -0.4048425 -3.288253 -4.007971 0.69963133 -3.5080605 0.5373074 0.8673561 0.70522296 0.60485595 1.2527881 0.24419396 -2.4633698 1.0507361 5.015807 2.649492 -0.91278046 1.6721153 3.5852964 1.2475915 -0.22237793 -5.7743683 -1.3230294 -3.1069496 3.8598912 2.3237414 -0.9229106 3.6764088 -0.719774 2.5274763 0.9316884 1.2882383 0.8536207 2.8107727 -1.0610298 0.6543444 -2.95313 1.0072553 -0.9378648 1.2789892 3.3128808	Methyl (2E)-3-(3-hydroxyphenyl)acrylate is a cinnamate ester that is the methyl ester of (E)-3-hydroxycinnamic acid It is a cinnamate ester, a member of phenols and a methyl ester. It derives from a trans-3-coumaric acid.
5282768	2.365701 3.4850194 1.0356803 -6.3044252 0.9687236 -3.6560967 -2.555288 4.9994254 -5.739463 4.028203 5.111026 -7.3104014 2.2109764 -2.248479 -1.1425688 -4.180076 0.33715153 5.50879 -8.386879 -0.4902448 -3.4821787 -2.8072457 0.5711279 -11.959743 -2.2687507 6.864213 0.7022018 8.533375 -5.4901423 -5.373953 0.32983214 -4.3489566 -0.36014518 5.8453355 6.982456 6.059164 -4.1107626 12.476313 -1.6601541 6.969183 -1.4613948 -8.104684 -0.4977016 -1.8698778 -9.388557 0.9852566 -2.1102092 2.7763147 -1.0130734 5.2966313 6.0667825 3.8884757 5.887514 6.044098 3.263108 -6.6794233 0.6205632 -1.2270192 1.3123064 -3.4659104 -1.0124953 -9.931013 0.36970577 11.914407 5.148213 0.61899287 -0.52318555 -1.2354414 3.7076108 -3.4298875 1.0268689 -1.8277522 -4.160292 4.632168 -1.587509 0.4872464 -0.90439653 5.7236714 2.128426 0.9706429 -5.65972 -1.4771914 0.9289204 7.4709167 1.6726887 -0.48910874 1.4842589 2.2178493 10.47232 -6.274158 2.2846384 6.187508 6.451659 -1.3089116 0.38999963 -1.3682977 0.7969527 -0.25946844 4.5334587 6.1896787 4.2838087 3.5901275 -5.0487823 -0.82754636 -8.016463 5.7066693 0.9756175 1.3033037 3.966923 7.8528004 -4.1706233 5.3376603 -8.366319 -2.5295813 -0.15511644 -0.5580511 -1.8142352 4.5127163 5.350794 9.344884 10.78158 3.2571542 -3.952787 -0.37627584 4.0632157 -14.051637 6.15832 10.066315 -0.27428722 6.262467 10.467413 -7.0701957 -3.586039 2.9624505 6.3489113 -2.9322953 4.2189183 2.5172243 12.773349 0.44944447 -6.0281415 1.4778905 0.8343718 4.6931305 9.460571 -14.549396 -5.370745 9.573641 -8.085501 1.0009958 1.6316652 -1.1315461 -7.490788 2.9669776 -4.295886 3.1441817 4.737951 9.32071 13.818723 -1.0210937 -10.26561 3.054316 -4.5331516 -6.465808 7.1413546 0.75759494 4.7693305 9.330042 -4.297997 6.6259313 3.5263216 7.454606 -0.81699777 1.7094882 -2.1221206 0.0065344423 12.36468 4.189044 -10.737232 -10.448675 1.4105488 1.1214455 -4.4239907 1.3175726 7.376153 4.57165 -2.932938 -0.061432943 4.643114 8.23167 2.3037457 11.669519 -2.264658 -1.1813184 -0.19111423 2.4024878 2.3264894 6.232537 5.594811 1.5959238 -5.9256864 -0.031224184 2.9169009 2.9029922 1.0256283 -7.310944 1.0765083 -0.5338204 0.92476606 0.14553341 -4.0980043 0.75768703 5.3768134 -9.571498 2.4720452 -2.8353727 -5.866915 -3.1539283 8.193038 -3.7222307 -3.5779076 6.935667 -5.6103706 5.045001 -16.754816 2.792348 -5.063202 0.45624307 -5.9510717 6.5184636 0.7892856 1.4271975 -4.6022534 -4.202468 0.61728686 0.71669006 10.273127 -0.31513986 -4.6301146 -0.44097286 -1.8073363 -2.7753007 2.4640613 -1.5804187 1.9976143 2.9726603 2.0686212 -1.9478364 -4.4555893 7.8886747 6.5753326 -1.3109913 -1.852901 2.2576253 1.8184737 -3.3678331 7.0620637 -6.366155 -6.956911 -4.9335074 1.8274424 -5.7138495 -1.8200778 -3.710288 4.022726 0.5648771 2.001276 -6.5277467 7.1343946 -2.9985337 -5.387841 -3.4205537 1.7256241 2.9254405 -0.70731586 10.59161 -3.8194418 -2.7110853 6.1985703 -4.8380165 -6.162857 0.7365192 -2.2489877 -2.4439769 7.467793 4.2827973 1.4693269 -1.5426297 6.53765 6.1882067 7.6110897 1.7172042 5.126529 -0.19575542 3.2328064 -5.503546 5.467857 -0.08254684 3.8920085 4.651422	(11Z)-icos-11-enoic acid is an icosenoic acid having a cis- double bond at position 11. It has a role as a plant metabolite and a human metabolite. It is a conjugate acid of a gondoate.
84995	-3.5398676 4.2614374 1.1475772 -1.7771034 1.2598323 -13.176276 -2.8221936 2.743262 2.8119721 2.774045 2.0488377 -6.7197847 -3.587412 8.573948 5.7180386 -1.050923 3.6894708 -3.2735493 -16.807884 6.716962 -6.4737678 -6.809828 -3.2107027 -6.979602 -2.5161805 1.0072738 -1.7099631 6.8519235 -0.5841617 -3.7585516 0.3032919 -1.002367 4.4308906 5.0410557 6.3308835 1.7737592 -1.4417421 4.955286 1.4838276 -0.7513298 -6.327218 1.858631 -1.342809 -3.3058496 -0.5570724 -1.342177 5.3446236 0.41599256 -0.29612842 11.033039 6.328532 -1.4672037 6.121677 2.4532907 4.598228 -0.51760864 -5.2025156 0.5019601 -3.980737 -0.5344726 -0.7926569 -1.935091 -1.1116072 0.74599254 -2.716579 0.077293344 0.88292396 0.33803084 -1.9435602 -1.0137731 1.2091426 3.5225146 -3.204808 3.342412 -1.5922728 -3.5241606 -8.647485 8.241081 4.483728 3.8790402 -0.67866856 -5.112872 -1.7480805 -0.75639915 1.3246022 -1.5525428 4.403469 -0.0025669634 7.2513747 -3.514842 -0.87389356 -5.682238 -1.3921512 0.35427403 1.0701897 -1.5784979 3.2829323 1.4311202 -3.341255 -0.6403745 1.1721601 -2.5762577 -8.406772 -1.51135 6.024077 2.7637448 0.24780843 -2.3201635 2.4850597 2.3670788 -5.2945666 0.2563943 0.059378654 -2.1850045 10.778302 -6.1659155 -0.16849908 1.8314602 6.257007 6.5087852 5.2546806 -0.017956391 -8.595457 -2.8465621 7.20131 -11.798953 8.052128 7.35968 -6.3687277 4.08065 2.0077748 1.2222264 -9.025692 4.9163465 13.41694 5.678065 1.162073 -5.603041 6.1612134 8.827412 -6.045967 -0.19866025 1.704434 4.344184 15.2005415 -5.4700756 -4.200667 6.8011446 -9.4142275 2.415993 10.067606 -2.2842283 -12.393446 1.8946483 -1.798782 3.1467583 9.464491 2.8086872 6.8668423 -6.1670647 -6.1969 -0.760519 -5.371359 -1.9261521 6.6061788 -2.6737628 16.007378 4.638033 -4.5094233 -2.212017 3.2174144 3.1143172 7.5549035 -3.6397548 2.6463683 -2.0881739 6.605514 3.3610473 -4.6700134 0.96647 0.067906275 0.9165484 -7.3727794 -1.5771267 3.6932042 -1.9250242 -2.8893218 -2.3870955 -1.1705614 -0.34307724 8.054588 -0.52168834 0.44941986 2.4677064 -4.831133 1.7495384 2.581337 -0.08436368 -0.70459515 -0.7154188 2.5284889 -7.009009 5.068577 5.955119 2.3121347 0.3739348 -3.047158 -1.14288 3.251305 5.42035 -1.7301799 4.328933 -2.8286753 0.12892793 2.0944977 4.394931 -1.9546895 2.7118053 1.5519009 -4.9403577 1.8427347 -7.5115886 -4.7083654 1.545902 -5.288502 -3.7465851 0.6779932 -1.0710046 4.456909 -1.9818933 2.3847144 6.992404 3.225903 -0.475267 -3.7249093 -0.5863076 3.480838 1.141167 -3.4472241 -2.410755 -0.5139752 -5.6154294 -2.5102627 -0.033828158 3.2121797 0.38555208 3.2138975 -2.3759797 -4.2236857 1.5447042 2.333392 5.4554596 1.5270689 1.5757995 -0.35543072 4.470273 2.0929015 -9.835984 -1.6168963 -2.689108 -4.580348 -3.5085397 -1.2867627 2.6482797 -5.1418796 -1.9916645 1.1099036 2.0916057 4.129655 2.4884107 2.4801931 -1.9121975 0.9166431 7.6114135 14.077005 3.6128955 2.3105443 0.9007671 2.860117 1.2946907 -4.2707944 -7.987422 -3.7786317 3.4150376 6.1295953 -6.291998 0.25028554 -4.109468 8.534748 1.4378086 1.7774533 -0.8818369 12.090721 -2.9743042 3.8662803 -7.9566445 0.6223365 -1.2835737 4.8552065 3.459476	6-bromo-2-naphthyl beta-D-galactoside is a beta-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is an organobromine compound and a beta-D-galactoside. It derives from a 6-bromo-2-naphthol.
1712093	0.28534386 6.6383805 -1.7375222 -2.3841438 -0.106630415 -3.6744435 -6.8825655 1.7553548 -3.131225 1.9756733 4.8256574 -3.61968 1.6017938 6.2853656 1.8672252 -2.603928 1.577776 2.0991247 -6.577568 2.6103787 -1.4696847 -0.56785756 -1.0683565 -2.692172 -1.787782 -1.279784 -1.6404606 4.4858203 -0.852278 -3.645202 -0.38049367 -1.5538188 0.79955685 2.7504926 2.3173356 3.8343616 1.9339358 1.8420202 0.9988185 -1.2689306 -1.3341191 0.8109747 1.2620534 -3.1321757 -2.1199799 -2.4689078 3.6265934 -2.2838945 -0.7218139 0.9626191 5.3769813 -0.040881306 2.5698922 2.3780067 -1.1381687 -1.19694 -1.7485315 -4.357683 -2.9670641 0.00088620186 -0.020311609 -1.6102884 -1.7818311 3.1617284 1.040595 2.2616615 -0.058243006 0.60299873 -0.70755714 1.6793783 0.07235187 0.12003651 -1.3088737 0.5193877 -0.26359078 -0.2537458 -3.2720566 6.476138 4.0681157 4.8740706 1.3818104 -1.8666904 3.4227214 2.0891848 -1.7613214 -0.91166234 1.9296002 -2.1317456 6.635007 -3.053724 -1.4112417 -3.2990274 0.8431781 -1.0688269 -0.73513865 1.6687957 0.41297972 0.06312377 -1.7100236 -0.3722602 -1.3471756 -3.3996086 -3.587766 -2.2682037 1.4442102 1.392061 1.5876439 -2.619831 0.8142847 1.4218178 -1.9011872 -2.7091866 -4.242744 -2.8714743 3.5973878 -0.7060065 0.093805015 0.30568206 2.2395372 3.7840676 2.6749277 -1.0209024 -3.812044 -1.2159815 6.103135 -6.6377845 4.6834702 3.7096145 0.88809264 1.582081 3.795134 -0.72062445 -5.0083404 1.5655234 5.6647935 2.8005443 -0.4112868 -2.3992116 1.5542299 4.2902875 -0.5429498 0.027735755 -1.1880512 2.7991705 6.4796295 -4.3591228 -1.4886123 2.551997 -4.257428 0.47331542 5.7098384 -2.8584297 -10.241134 1.2474284 -1.6046782 -0.8561471 2.0786738 1.2399236 1.6188987 -5.4427156 -1.2563624 1.1516403 -3.1739013 -2.3137295 4.31099 -0.75854534 7.3535604 3.192199 -2.4223993 -1.561161 -0.11185092 0.21365443 4.1530395 -1.3326678 1.4522138 -1.8966491 4.405812 -0.09310578 -2.088921 1.2757559 2.896373 -0.26178077 -4.7761226 -2.5338624 2.1588378 0.08982502 -5.6895986 3.1944818 -0.29998115 -0.5283931 4.523091 0.8733247 -0.5677109 -1.901668 -2.6548321 -1.4345754 3.1791441 -0.8851044 0.2924404 0.30658948 0.18960337 -6.0291386 -0.18504414 2.9351556 0.96437544 1.5025725 0.14225554 -3.3709726 4.518989 2.0346944 -0.6631449 5.349376 3.4889233 -0.07289909 3.0439425 0.7387228 -0.72619474 1.103287 0.45342398 -1.4639895 1.3904608 -6.35957 -3.2674558 -0.8429059 -6.7943277 0.3057688 4.575501 -3.7983372 1.3613232 -2.9391396 2.0179694 5.061375 4.4733367 -2.9221408 0.06889699 0.06372882 0.09792027 -0.13711818 -0.049645502 -2.0171049 -0.47963217 -4.3751607 -3.5035522 0.16341428 -0.1856484 -2.6126573 3.2886128 -0.41473708 -3.082049 1.2673283 2.3347602 4.2020693 2.6526518 -1.3185748 -0.5377213 -0.2681699 3.6735115 -2.5982955 -1.0517746 -5.14049 -0.0441107 -2.1393757 -4.3979053 1.3743458 -3.66372 -0.88694525 -1.163702 0.19854277 0.86678916 3.6101584 1.0649236 -1.2694051 2.051957 5.181422 6.0300684 -1.2436235 2.8872962 3.3888083 1.0955484 -1.8328184 -5.2535243 -4.4615974 -2.8253367 5.879434 3.7045877 -0.7378547 1.5862162 -1.6995504 3.6024635 0.08390779 0.7207228 2.608709 4.828393 -2.14003 3.6212995 -3.207843 1.9483973 0.53942776 -1.0663701 3.7694855	4-(ethoxymethylene)-2-phenyloxazol-5-one is a 1,3-oxazole compound having a phenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a chemical allergen used for immunological experiments, particularly for experiments on delayed type hypersensitivity. It has a role as an allergen. It is a member of 1,3-oxazoles and a gamma-lactone.
9883541	-1.8379015 3.3332443 -3.7527294 -2.10816 -2.7427363 -6.9620414 -4.5935097 2.3208642 3.483859 1.4490814 5.372219 -8.041759 -0.49959648 12.104702 6.303571 -1.1307665 7.4459567 -1.0356222 -12.659153 5.943098 -2.7001462 -8.224759 -0.9852103 -4.5818205 -0.34238377 -1.3336935 0.12864825 9.04495 -2.2795358 -3.5317838 0.77546144 -1.7489476 4.1570625 6.1796923 3.6833627 4.3170176 0.3951331 2.9757698 1.2513741 -1.1608399 -1.0923567 3.1608016 -0.83672714 -7.7796106 2.6329486 -3.117288 5.2492094 -3.7160137 2.4010677 8.09421 6.2818203 -1.8531196 3.0459912 4.8010144 0.40356013 2.1677942 -5.378482 -3.7120245 -2.6859093 -2.187802 -0.7337997 -4.5924516 -2.5374882 3.3380592 -2.1970067 -0.4909907 2.614196 5.760783 -0.29009494 3.2854035 2.9013546 -2.4644623 -3.108788 -0.19469012 -1.6561908 -4.8260293 -7.8890495 10.961205 7.5363936 8.109657 -0.96708614 -4.670683 0.72773576 1.9930437 2.030241 -2.3664908 -1.482885 -2.4027534 9.360444 -4.375572 -1.8685281 -2.289175 0.104791254 0.7268938 0.47632843 1.9705381 3.0148783 1.1836303 -2.7728815 -1.0093738 0.46943253 -8.929456 -8.280043 -1.2137517 4.6129184 1.9642448 0.45423174 -4.48134 0.68786603 -1.7416427 -4.3688397 0.6694443 -2.521615 -1.0595845 6.992864 -3.8486447 -0.047990516 -0.90102285 4.1281734 7.1983776 4.742164 0.8928646 -4.6204414 -3.6454568 5.990595 -7.621744 7.6988573 3.3349218 -6.330157 4.113465 3.7629647 3.084995 -8.541312 3.2043538 11.247998 4.996552 -0.121585384 -1.5470402 5.9676647 10.338899 -3.357776 -3.015054 -4.173447 4.299581 9.476275 -6.6679516 -1.9493896 2.4119132 -6.2460093 -0.63616776 5.178753 -2.2092686 -13.628278 3.2182639 -2.6993043 1.1100774 7.728495 2.925133 1.1538175 -6.938923 -5.1471057 1.3279595 -1.1587656 -3.6561592 7.713099 -3.9060216 12.360371 5.614521 -5.4120765 -3.8958008 1.3278888 4.4889617 6.396851 -1.3069655 -1.0006257 -0.13960056 4.859539 3.7830462 -1.9005586 3.2470393 2.39245 -1.9982444 -9.017336 -3.1984508 2.240338 -2.794077 -5.79858 4.0362206 1.6442823 1.6516289 3.6195936 0.9861125 0.90865403 1.7348108 -5.1103425 -1.6362956 3.408914 -3.3411946 -0.7883205 -0.9466655 -0.71588886 -6.235228 0.4881287 5.856076 -1.6330032 -0.12184381 1.1359309 -2.874465 4.529725 3.2869873 -2.0096354 4.5639277 -0.3079484 -1.9754337 2.4607022 1.1053408 -1.2915269 3.6825562 -0.3504768 -3.3985 0.7471796 -5.6298184 -4.762466 0.82757866 -4.945676 -2.8076956 5.150105 -1.3122332 2.837987 -4.191047 5.548807 8.252456 2.3812933 -2.946202 -2.1631143 -0.43318477 -0.49640748 0.16145381 -2.3651407 -3.9576075 -0.5649768 -5.445124 -6.123453 0.60756147 2.1505957 -3.0584211 3.6644583 -0.16040473 -3.027892 -1.272936 2.475536 4.719666 1.7146928 1.0322686 -2.3495111 0.0049200654 3.4677143 -5.9031415 2.3455324 -4.9358063 -1.4483463 -5.3072643 -3.7475502 3.0935082 -6.2295833 0.77493644 0.8290319 0.8899714 0.7845249 3.8925977 4.3323827 -2.696539 0.20175485 9.463975 7.6147394 -1.7441623 3.5527246 4.317593 2.196805 -1.433128 -10.053818 -3.0446608 -3.707431 6.6143613 5.190229 -5.4916296 0.53065073 0.77406496 6.114442 1.3142347 0.81100863 -0.7991854 8.45559 -1.8438748 1.0689727 -6.8009496 3.4689221 -2.6260448 1.9661931 5.2620215	7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b]chromene-9-carboxylic acid is an organic heterotricyclic compound that is 1H,10H-pyrano[4,3-b]chromene substituted by hydroxy groups at positions 7 and 8, a methoxy group at position 1, a methyl group at position 3 and an oxo group at position 10. Isolated from Chaetomium funicola, it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as a Chaetomium metabolite and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a member of catechols, a cyclic ether, a cyclic ketone, a monocarboxylic acid and an organic heterotricyclic compound.
10017651	0.66507876 4.0372043 -2.0238361 -1.4626402 -0.98689765 -1.2796975 -5.113035 0.46158302 -4.485521 4.4653707 6.122847 -5.1296644 -0.0632474 7.647923 3.6843672 0.39897516 5.2968235 -0.21491212 -7.3490567 4.300496 -2.5764215 -2.4287293 -3.3897853 -2.7016096 -2.045783 1.5292408 -1.6225846 7.836463 -0.07692351 -6.0128326 2.5474932 0.75220126 -0.60123104 5.0072618 4.824473 -0.2528982 -0.99983627 5.2151847 -1.388918 -2.0838597 -4.1527834 2.311702 5.201204 -4.412925 0.5984005 -1.9368644 3.9130685 -4.3633537 -0.73316455 2.5207627 4.454473 -4.1742406 2.505345 -0.21362066 -0.54341674 3.711942 -1.6923043 0.72081447 -3.7836313 -0.81224096 -0.18284813 -1.6846576 -1.1699322 8.787023 -1.0149224 -0.6887579 -0.35455307 -0.7192722 0.20090994 -0.16520621 -2.406745 0.7767305 -2.360235 1.3104492 1.0288055 -1.578256 -0.68538636 8.245879 4.9614997 5.345919 -1.0684689 -1.5119765 -0.397 3.4234965 1.8519173 -3.1250658 2.668453 -3.2552779 9.564393 -2.9987152 0.6757861 -2.4749959 -2.3290262 0.6097962 -0.51287913 3.7209911 -2.541253 0.07459818 -1.1147064 0.111599535 -0.7359933 -6.6430926 -4.4672136 -0.01603353 3.097095 4.057414 -1.0372107 -6.4394865 -2.0910442 3.6405187 -3.969414 -0.70839363 -2.2355244 -2.5859172 6.829163 -3.1882465 1.4201764 1.5417291 0.1354111 4.526132 0.7708696 1.6294055 -2.9409251 0.71640325 6.275561 -8.458191 5.519076 3.5041418 -0.3212608 4.443703 3.8167825 0.26422042 -9.558064 3.4323044 6.605967 3.497469 1.1527973 -1.1854169 2.658154 3.406673 -3.7099051 0.7612791 -0.63613874 1.234798 2.7369096 -4.19434 -2.3210754 2.658581 -3.9340093 2.3331022 2.2064466 -2.5338426 -7.5308557 3.3804467 -0.879037 -1.1748209 2.6296737 -0.015624955 3.2492387 -5.4135594 -2.461432 -0.52393997 -6.3620577 -1.9318817 0.49856913 -2.6030002 8.604216 5.920659 -1.9356763 -1.4953958 0.26016378 1.3948424 3.525237 0.45408127 0.9158198 -3.255754 1.0533557 2.431433 -6.9556675 1.1000485 2.1110432 0.7269754 -6.030491 -0.47718513 4.441605 -1.3187671 -3.7278216 3.3879752 -2.9553616 0.51108277 5.151983 0.5489617 1.9836557 -1.7759826 -0.8797603 -1.2208481 3.3227978 -1.312771 0.37047607 2.9340906 4.528471 -3.2399004 2.201057 2.19863 3.2292433 1.2687881 0.96450657 0.4180922 0.8348033 4.349324 -0.8170574 2.6264083 1.3797113 -2.42318 5.19414 1.2507402 -0.4358368 1.3809408 -0.7995732 0.56820315 3.6296408 -6.450752 -3.4849138 -2.568188 -3.1428368 -3.007914 2.13555 -1.7775139 0.47954008 -0.13078158 0.79864156 3.1868916 1.9121912 -1.3745624 -0.6820271 3.3811865 -3.033219 0.40221086 -0.59385437 -3.5721276 -1.31492 -2.7634816 -3.3835542 0.9964032 -4.917907 -1.5733339 1.5662553 1.8771344 -3.708923 -0.22463042 2.1957855 2.1565957 4.115544 2.3899405 -2.1052182 1.8227644 2.9374714 -4.3411345 1.0131041 -3.9104533 -3.2861755 0.16896966 -4.6500087 1.4142137 -4.5696554 -1.0983003 -0.3441075 -1.6679082 3.0365052 4.526202 -0.055310547 -3.477919 -0.848195 6.7761197 8.217979 -5.0627165 -1.3796308 2.9292064 -0.9319182 -4.3931046 -9.425958 -6.704006 -5.356977 4.6427608 1.5172634 -4.2603846 1.3771516 -2.038148 5.1887994 2.3453913 0.8920309 -0.72710353 7.7831964 -0.28550094 -0.0539666 -6.963873 1.7808363 0.32877898 2.0235877 5.022866	(S,S)-tramadol hydrochloride is a hydrochloride resulting from the reaction of (S,S)-tramadol with 1 molar equivalent of hydrogen chloride; the (S,S)-enantiomer of the racemic opioid analgesic tramadol hydrochloride, it exhibits ten-fold lower analgesic potency than the (R,R)-enantiomer. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist and a serotonin uptake inhibitor. It contains a (S,S)-tramadol(1+). It is an enantiomer of a (R,R)-tramadol hydrochloride.
5281728	-1.9852837 6.8541393 -2.4517574 -5.388196 4.022211 -15.574529 -9.281659 4.1309156 -7.3904705 4.432556 13.162967 -13.321367 4.5231123 15.70579 11.927717 -0.027570551 6.3063755 1.0643518 -16.883167 8.076181 -6.1069126 -9.185129 1.1278194 -12.5974045 2.4728823 1.5088444 1.3745328 13.348381 -4.124362 -3.525022 -0.28108525 -4.054543 6.193884 5.646957 0.56827825 4.2805147 4.8581285 2.8272507 -0.31624177 -3.6178098 -5.26758 2.9422836 2.046763 -9.403739 2.8528888 -5.3436418 12.851549 -6.4881926 1.6189253 9.522212 10.303118 0.95424604 3.658157 3.4454632 -3.0470166 2.6838355 -12.588984 -5.5864453 -3.4792953 -1.3555901 -6.0860085 -1.4628195 -3.3566062 2.042548 0.98604226 -1.935951 0.7789915 0.9122764 -2.9999933 2.8445477 5.2927585 1.7824283 -0.41775885 2.45675 -3.4689462 -7.6122513 -12.219021 16.324726 13.269364 9.52483 5.703107 -5.7298017 0.42265242 -2.122404 -0.55048347 -2.9518228 -1.0045775 -6.401056 15.236508 -6.1013575 -0.34586513 -12.454977 -0.98108554 -0.39340353 0.98872197 0.061628893 2.233678 1.5213062 -12.313446 -0.08236526 1.2414086 -11.28997 -11.868897 -2.246706 9.581158 3.9104702 -1.4234492 -7.73241 5.432948 -2.1705577 -6.43472 -4.7663603 -4.165394 -4.1211386 12.5986805 -7.9482965 4.645385 -1.3388734 2.8898704 11.491956 5.6770372 -1.0453992 -6.9066963 -4.2843595 15.419199 -13.146524 6.5863733 11.516126 -4.6706944 2.6108785 3.9132168 1.1482868 -12.481182 -2.8699932 14.188624 9.347043 -2.9309084 -8.268503 4.543349 10.437848 -3.5394378 -0.06391674 -0.2392295 6.8208 17.371351 -12.319613 -2.3125217 0.99599695 -12.192191 2.490605 14.874996 -6.720478 -21.986095 4.356761 -4.886378 3.2828836 7.8811226 -0.33428442 -0.6125317 -14.413939 -3.46751 -0.27256358 -0.5027449 -5.400357 12.819526 -2.2342994 17.268011 7.018666 -4.0636616 -10.357301 -2.5641263 3.094164 11.728225 -2.811539 3.6262946 -3.4275908 6.2369695 -0.7228407 -7.321524 6.918837 8.238846 -1.9851419 -15.923734 -6.7839212 6.3514714 -2.4092772 -9.57899 0.029150426 -2.68523 2.4227648 9.438086 -3.0180972 0.84679323 0.9542396 -10.352822 -1.032442 9.375995 -3.5008297 -1.5076824 -1.934298 6.1419854 -15.317185 3.8515851 4.1750937 0.8542603 -2.6020374 -2.1707623 -5.7812047 10.226768 3.7019606 -0.9128789 10.819184 2.7529335 -3.4475427 6.5671916 2.6320007 -0.65208435 4.2292333 -1.7375263 -7.7362394 4.4970684 -14.655416 -11.738499 -4.02839 -9.701275 -1.6785204 8.046665 -4.549 0.3435108 -5.799489 8.108588 16.200779 6.4657907 -3.2558274 -7.349887 -1.5766705 -6.753095 2.4254158 0.18782935 -6.3110304 -0.30296364 -8.464656 -6.2833614 0.9113645 2.188331 -2.3772383 1.566182 -0.9729456 -4.8041873 3.211153 2.8338385 14.3937435 2.3788126 2.821962 -6.225474 -1.5209887 6.3682704 -8.038301 -2.2183483 -9.610265 -1.6424966 -8.541449 -9.77398 4.328199 -15.238558 -0.33256495 0.18764226 1.5018361 1.0481988 8.344259 3.1702185 -5.5481305 -0.9275942 15.482279 13.629537 -4.6269975 7.04045 11.075818 3.4901521 0.07625173 -14.695164 -10.5513315 -7.5789595 12.226047 9.068363 -7.807866 5.8607135 -1.5249089 11.602491 3.4185128 -0.56642944 1.1372974 10.47448 -1.3651575 3.3987803 -8.605012 6.4452634 -5.6247396 3.1949368 6.5460744	(-)-trans-epsilon-viniferin is a stilbenoid that is the (-)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It has a role as a metabolite. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (+)-trans-epsilon-viniferin.
108010	-0.17756258 2.0757446 -2.2459893 -2.724123 0.2516667 -3.946503 -1.4935386 3.1807783 -3.3198268 2.5736907 2.3405807 -6.253401 -0.0005080998 -2.5562944 -1.1006305 -3.2679558 -0.98356813 -0.31803533 -6.1423717 1.9418625 -3.2455761 -2.5910804 -2.1062272 -4.465843 -0.7289696 3.2458801 0.6387394 1.8495574 -2.1824472 -4.5355725 -0.39368886 -1.3989242 1.1422552 3.988638 2.7284536 1.538976 -2.120803 3.4116423 0.8420639 3.6741343 -2.3098586 -0.9009734 -1.1334693 -0.96565366 -5.5904098 0.8288285 -1.2292641 1.0409532 -2.5555878 2.8070583 2.2879844 0.80587596 0.6990174 1.8228945 1.7794063 -0.6981538 0.070756175 -1.3824872 -0.29423884 -2.1820474 -0.03323641 -3.1649776 2.9083905 3.5460093 -2.1754189 2.2091522 1.7104683 1.5087596 -0.46300232 0.8790852 1.5356014 2.7796996 -4.0841584 0.30612344 -2.3464975 -0.66975373 -1.0712653 0.7789336 0.46007207 3.7909992 -3.4237976 -2.2476172 -1.834023 3.4502776 2.1496518 -1.7369207 0.20495634 2.3324456 3.0325713 -0.30081707 -0.30814672 1.0957581 0.26890337 1.5460373 -0.20580707 0.19566688 0.12837385 -2.1833196 -0.8615048 1.7218608 2.3076887 1.704909 -2.0530157 -1.2473265 -1.0519606 -0.32715818 0.6283917 0.6427583 -0.15694068 2.3392396 -1.7041061 0.35261375 -3.5837238 0.28750637 1.1538138 -1.0592935 2.760479 2.0559402 1.1251037 4.5502105 1.830431 -0.17939256 -3.0423737 0.28631452 -0.31491786 -3.4084818 4.1554437 4.8573623 -0.09070617 0.78709304 6.1255426 -1.3133287 -2.0847375 2.7966452 3.0982044 -1.3779452 -0.5984561 1.0119517 6.8899126 -0.2481706 -1.4099405 0.062273055 1.4580917 2.984047 5.372619 -5.446535 -3.1906586 4.3942513 -3.5641327 1.2366447 1.8888625 -0.17356163 -2.4587145 0.85397136 -1.014585 1.4642451 4.3923097 3.3772497 3.600509 -1.3202852 -3.9388273 -0.47057238 -1.0206081 -2.6446362 2.3363576 -2.9800792 5.083889 3.2730358 -1.7684355 1.1651812 -0.74667805 2.040114 1.0164002 0.44031978 0.12796545 -0.9149109 6.297081 2.522859 -4.7667074 -6.1444874 3.0382214 -1.5426247 -3.3219736 -0.18935558 3.9845374 2.816044 -1.8913224 -0.753183 2.2821445 3.0250804 4.235739 4.6682777 0.06031105 -1.6531575 -2.3332138 1.3750494 1.3993754 2.3788242 2.015099 -0.6214268 -3.0812914 -1.6576313 1.0325866 1.5564857 0.44291377 -2.1530986 1.7409211 0.4176634 1.6190584 1.5889015 -0.44708413 1.8694289 1.0212375 -1.6788878 2.838136 0.44441998 -3.2629607 0.36337844 3.1922145 -0.09985396 -0.59069407 0.7186816 -2.778872 1.9563032 -7.201966 1.3346586 -3.2946682 -0.17905748 -3.4593499 3.51341 -0.26678002 2.4801304 -4.102418 -1.5287564 0.6846848 1.3379654 3.6024635 -0.006525576 -0.2565344 -1.0139447 1.0117314 -0.4900534 -0.5000575 0.4433334 -0.5195095 -1.5619687 0.53641087 -1.1086483 -1.8634155 1.92138 4.265483 0.39026666 -0.47337967 2.8425996 -0.40001333 1.7675394 3.1323798 -4.380502 -0.34815794 -1.3052971 0.01754564 -3.4617405 -0.4022696 -0.5520413 2.2706053 0.47203633 2.615885 0.52080834 3.2413976 -1.6336797 -3.859764 -0.15382737 2.2066221 1.7899468 2.0624819 1.4434904 -0.7766864 -0.7474831 -0.087953016 -1.9234506 -2.0469177 -1.328051 0.22781795 -1.1775253 3.750495 -1.282927 0.20785215 0.32337254 2.2509956 0.1725269 4.7204013 -1.4402716 1.7430011 -1.3195052 -0.084118485 -4.161595 2.210476 1.0433385 3.144638 2.6801577	L-indospicine is an alpha-amino acid that is 2,7-diaminoheptanoic acid substituted by a imino group at position 7 (the 2S stereoisomer). It has a role as a hepatotoxic agent and a plant metabolite. It is a carboxamidine and a non-proteinogenic L-alpha-amino acid.
10360033	-2.0555303 1.5302616 -3.5631146 -6.060918 -4.6006966 -4.487754 -4.2336764 3.5685844 -2.1226866 5.840177 6.639269 -6.817454 4.4114537 7.119014 6.4055495 -4.0163474 5.4442096 -1.1738741 -12.661351 -2.7360034 -0.16713727 -6.8503838 -2.169117 -9.486422 -0.92400074 -3.0266776 2.3799036 13.623148 -4.1027293 -4.466733 -1.0535713 -1.5213478 3.8241324 2.0406966 5.1735883 5.71766 1.042478 3.5189986 1.6480608 -1.0586596 3.4236698 -0.14600542 -0.16845709 -8.936758 -3.9033995 0.41932568 3.7391818 -0.6951813 0.065889485 7.4968743 7.3173933 -3.4974868 6.61933 8.772895 4.00856 -0.77508074 -5.565517 -4.6526685 -2.514212 -5.5559626 2.4522831 -4.8068743 0.53915805 7.069233 -5.211014 2.9740684 3.0603366 -1.9296358 3.7783794 3.2941406 5.5208673 2.5150104 -8.201307 0.46108282 -3.0749538 -0.7309823 -7.833468 4.495396 6.8348374 -0.5075849 -3.5815766 -1.8769405 -2.72364 2.3867755 2.3021512 -0.703428 -0.43693933 -3.4137292 6.4224515 -0.81204915 -1.7912906 -0.20885423 5.899405 1.1945766 1.2456503 0.43887335 4.914716 -0.13214701 -1.7408319 -2.5887365 1.8407937 -4.655095 -8.707658 -3.906291 -0.40979484 2.737836 -0.7733968 -2.3531923 4.0121827 1.0974891 -1.9321295 -0.043414675 -8.290636 -2.6487525 0.14430015 -5.1202173 0.03500343 3.5892408 4.272965 11.332881 5.5323477 0.5940482 6.048421 1.5990002 3.74551 -10.300984 7.33453 7.2719254 -2.5049632 6.0548954 5.745412 0.9322452 -11.612223 4.911144 9.883603 1.4712934 -2.7315118 1.180722 15.192945 10.651662 -7.3873367 -1.6919932 -3.2369785 6.59071 7.280457 -18.933441 -2.5307162 0.44131318 -12.142484 2.7556224 -0.90142924 -2.3449037 -16.1893 5.902732 3.2009673 -0.38143113 7.1079507 7.658044 9.8538475 -7.299005 -10.819586 1.7251 -1.1561493 -8.00678 4.6606364 -3.0415516 4.281205 8.359976 -6.1618123 -0.40627813 2.550365 7.8467712 3.091731 2.0909336 -3.3106234 -2.314076 9.820376 8.708965 -4.9819865 -3.2252095 3.4886682 -1.2511512 -9.0689945 -2.4595401 7.4153857 0.38346258 -7.2618837 1.7883441 -0.0020399801 1.8268455 3.3094556 6.663901 3.5699267 -1.1167054 -1.5959041 0.38182634 6.4170046 -0.6833716 1.1006813 2.123999 0.4564095 -3.601748 3.2863479 4.6926103 -2.3992088 -1.3848017 3.2822778 -5.382599 4.18159 1.2748722 -5.453205 5.906314 0.8129076 -6.5930867 5.7703347 -0.2859099 1.3544955 0.6004666 5.379198 -2.7084813 0.9652217 4.628258 -8.245195 3.7484221 -9.904033 4.5034237 -0.07650817 1.4009755 0.6269237 -0.40160337 2.4771643 5.28467 -2.5925527 -5.382713 1.2609755 1.2143521 -0.18326521 -3.6748133 -3.290494 -5.8550196 -0.039502002 0.6293715 -1.4764898 -2.3177145 -1.6769085 1.0097439 2.488166 0.86677766 -4.074498 5.635026 2.5363312 2.9507403 1.8736681 0.69969934 -1.2763059 -3.7507715 4.3681436 -5.789669 -0.14175785 -4.9066257 -2.2273188 -9.856176 -6.03831 1.5714893 -5.221109 5.1298223 3.1695528 4.517666 2.8636522 0.30542994 -1.6726655 -2.846229 2.9291244 10.192442 4.0736513 1.1377935 0.8904571 4.7979994 2.8166547 -0.3765873 -12.184845 5.268898 -6.452037 1.3000301 6.095505 -4.5603137 1.3664875 0.061935753 9.448612 4.818334 7.3698463 2.7945933 6.716848 0.4602213 -0.518839 -6.5502186 2.4323068 1.9570165 3.3482285 4.04311	Myrsinoic acid A is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a geranyl group at position 3 and a prenyl group at position 5. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent, an antineoplastic agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor.
25171492	2.9107099 11.590674 5.304368 -11.154486 2.8178518 -26.34444 -4.1502357 9.68334 1.7488048 10.411654 10.170587 -17.839718 -4.567752 1.6537791 3.6480627 -11.723198 2.2013276 2.3055396 -36.16787 8.2691 -13.543738 -17.30403 -7.904479 -26.309155 -12.681218 11.0702915 2.8813632 21.81135 -11.312014 -11.363606 1.8229822 -9.14799 0.5246755 18.253508 25.177038 8.87457 -13.086654 32.552773 -1.6520429 9.937073 -11.583767 -9.962243 -0.65520537 -1.4905697 -19.240625 -2.6556833 -4.545765 9.732269 -1.510592 29.477558 17.953321 3.3027353 19.051294 11.975752 18.650204 -9.832232 -4.225758 4.2626815 -2.8769543 -7.7327566 0.8217705 -23.844038 -0.2567734 26.562317 2.4885733 2.541362 1.595413 -0.4235075 7.9951077 -8.109121 0.76822543 -0.4295196 -14.75512 14.307926 -3.761405 -5.540954 -18.397772 21.76019 2.1561491 6.1608386 -17.473574 -8.520088 -3.0216818 15.222784 7.4753556 -3.136319 9.707529 6.3996563 26.28628 -12.403785 3.7538037 11.213674 7.8445306 1.7983202 0.49285692 -8.284336 13.700972 0.19476946 8.98892 9.260611 14.131151 7.1296487 -20.923532 -0.37349248 -7.87548 14.294129 2.1815104 0.109757945 7.8706293 18.382137 -14.8670225 16.21071 -8.622431 -5.651857 13.001381 -8.671631 -5.482535 12.130881 18.51931 24.945444 27.321356 9.134431 -19.389067 -6.7051663 11.508698 -40.092022 26.140747 20.619587 -6.5522585 17.290451 19.341213 -10.544323 -16.03104 22.645767 28.342897 0.51090443 14.341715 2.2702465 33.121624 11.797586 -20.60039 2.3031378 2.1574922 9.815882 37.787018 -31.821796 -16.30636 30.212427 -23.819628 4.317056 12.423122 1.4956689 -16.477116 6.4423857 -7.9523134 12.316147 24.492485 25.646343 40.902008 -3.9302409 -32.38901 5.7028294 -16.720825 -11.481378 15.593941 0.09020369 33.42476 22.667042 -19.36931 10.878197 15.703651 25.938152 4.030124 1.4187374 -8.451907 0.14678408 32.93676 21.016172 -22.071548 -22.822115 -6.756479 7.5852895 -16.923216 2.3748715 13.676092 5.002933 -2.6023533 -5.2585506 12.4839325 13.998561 9.289459 26.833723 -0.9778807 6.080256 0.5296882 6.483068 6.894848 11.43648 9.937293 6.2470603 -12.036437 -5.5077376 12.725622 19.049911 7.4120774 -12.687292 0.32804933 2.0618536 1.1708575 11.177886 -7.6839204 -4.770341 1.4427439 -20.69525 -2.2404976 4.8135605 -12.578735 -4.4036684 17.370235 -10.918177 -9.39433 9.543201 -11.451712 16.16559 -32.285347 -4.2101774 -16.42362 5.0798492 -4.4474034 17.815605 1.4035621 7.8889494 -6.196177 -5.7568855 -0.7266537 3.5885785 29.19903 -0.94191355 -21.433598 -3.9005942 -5.455507 -5.8621716 5.6106963 -5.3668113 9.346069 8.097122 7.602822 -11.59626 -10.540024 9.521072 10.942381 1.5560514 -7.9946036 6.462264 6.5178375 2.4185693 7.833638 -25.085855 -15.938394 -3.7808464 -4.108918 -15.711954 1.7795296 -9.233744 9.733674 -5.1971703 5.7150064 -5.3208227 19.148083 -4.978309 -8.251381 -8.773201 3.043879 8.498807 13.48959 26.842775 -8.607004 -13.127703 19.834211 -3.737062 -12.3377495 -3.3423471 -5.7848134 -2.3670661 23.153564 -2.2375484 0.33231968 -5.9306498 21.885561 13.433527 20.227232 -0.830929 25.214878 -0.37911233 8.7925415 -24.095976 8.0596485 -4.6460476 14.892335 12.608725	3-O-[(2E)-2-methylicos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E)-2-methylicos-2-enoic acid. It derives from an alpha,alpha-trehalose.
12110448	-5.245569 5.893104 -4.79226 -5.1039534 1.5609093 -15.870302 -8.87845 5.1769276 -1.6224744 2.7217364 12.956095 -15.582542 2.0522947 21.337809 13.841344 0.61375713 10.408487 1.0817454 -22.831066 8.949151 -6.6187305 -12.081692 1.6201522 -10.998216 4.790232 -0.024841964 -0.622802 15.366977 -4.6220984 -3.4136689 -0.63974 -3.557633 8.899188 8.460475 0.9173907 5.757491 2.1328566 3.483869 0.96994984 -5.407538 -4.4252973 2.933886 -0.5772908 -12.769933 3.7468345 -5.798051 15.874779 -7.6892595 3.698732 15.803092 12.02366 0.31881166 5.9747257 6.717467 -2.7431097 5.084315 -15.404636 -7.905356 -5.8563347 -2.444578 -6.287486 -4.784926 -4.4568677 2.4216485 -0.54280645 -3.315097 3.8753734 5.987927 -3.5073729 8.727537 7.491099 -2.2530131 -0.0798869 2.3831394 -4.1510305 -9.985876 -13.707288 20.40559 16.185545 12.697104 3.1296585 -8.5274935 0.99580127 -1.5519131 1.4147849 -3.203761 0.1329292 -6.046509 18.943977 -8.3565645 -1.3888456 -12.821201 -1.9539288 -0.4778942 2.5087192 2.7089515 3.192217 2.2238848 -10.612792 -0.3125452 1.1044312 -14.940233 -16.067457 -3.058539 13.106179 3.177439 -1.8990593 -6.8315506 4.620597 -4.2290673 -9.613979 -3.6870756 -3.5629134 -1.3529868 16.131512 -9.332605 2.7961888 -5.223571 5.7303123 13.895053 7.764652 0.7611808 -11.353861 -6.3459783 15.735074 -12.840149 8.422026 11.492382 -9.285218 4.3868003 4.6605964 2.8621495 -15.010246 -1.494651 21.020525 12.430216 -3.1807215 -7.2199163 6.984007 14.997089 -5.625893 -4.7241864 -2.5381198 10.36791 20.721508 -11.761615 -2.1379476 1.2806543 -14.473419 0.9410023 17.440895 -6.4246264 -28.455252 5.6707654 -8.451861 4.7806244 13.355833 1.5475725 -3.8510532 -15.784951 -5.0763626 1.6193256 -1.8045405 -6.9531765 16.676561 -6.1399913 23.081322 8.361893 -5.4495945 -12.101165 -2.6930091 4.539393 13.936144 -4.931303 3.0659485 -3.087703 7.5989532 0.86250544 -7.0189137 9.613106 7.8618345 -4.422186 -19.042717 -7.406651 6.4432006 -4.545598 -10.138903 5.0022764 0.038668573 3.6462767 8.608509 -1.9544654 1.0816311 2.3363442 -15.273909 -0.9881916 8.746649 -5.0248966 -4.1443453 -3.2151299 4.078586 -18.842915 3.9724247 6.713504 -1.3186178 -2.2875748 -2.5769145 -5.124328 10.216924 4.1705275 -2.2269256 12.662303 0.7340229 -2.5937934 6.14971 3.1900814 -1.7824588 9.246873 -2.510057 -8.378998 4.3743205 -18.111717 -10.051703 -3.2824495 -12.071848 -4.800388 11.935892 -6.703965 2.6138594 -10.03017 10.440297 17.076887 7.1866097 -3.2098374 -9.216631 -0.94339716 -5.1383476 2.713545 -0.1846806 -7.9082456 0.5101913 -13.078377 -11.9954195 0.32211262 4.54495 -4.5351567 5.135513 -1.3890754 -4.3625565 2.2385564 4.3973017 15.033672 4.4105706 4.3911333 -7.357898 -0.59544325 6.223494 -13.119676 0.7641761 -10.523725 -0.57922435 -10.485281 -10.131292 7.147073 -16.493254 0.08069867 -0.47841442 1.9195472 1.918159 10.605835 7.8150454 -6.522758 -1.6035154 20.59665 17.65355 -3.8343542 9.249062 10.709028 5.1824055 -1.1059436 -18.88837 -13.447261 -9.049428 13.040686 12.068951 -11.303268 4.5938787 -0.96597874 15.958008 4.3665204 -0.81626433 0.29085186 14.132112 -2.4977596 4.6094823 -9.491286 7.945857 -7.4508805 4.782447 8.017336	(+)-morelloflavone is a biflavonoid found in Rheedia edulis and Garcinia livingstonei. It has a role as a plant metabolite. It is a biflavonoid, a hydroxyflavone and a hydroxyflavanone.
86583418	3.035165 10.887284 1.5695564 2.0012429 2.7082975 -14.855829 4.7310147 5.390026 8.746087 3.6912284 3.3729124 -4.111487 -4.127153 6.1600533 2.3623793 -1.7534616 3.9724543 -1.6241214 -16.102211 9.711212 -6.6599708 -9.9300375 -10.013901 -2.472846 -8.75179 1.9234113 -0.47105873 5.995685 -1.4780116 -3.4758804 -0.9095807 1.8418199 2.8496943 5.777106 11.642103 1.2615414 0.9085352 6.830043 -0.46637172 -2.7676594 -7.745098 4.8967404 -3.5589664 -3.840046 -7.3213706 1.7355188 3.1000288 0.66951144 -0.43771765 5.1906996 8.950695 -2.770914 5.8554897 3.3629632 11.218543 -2.1848395 -3.00308 2.0926254 -6.476456 -5.06738 3.5880165 -5.1334147 4.6234 8.725245 -2.7201118 0.713096 1.6925856 1.0785043 3.7771442 -2.0464964 1.9182845 4.9637427 -11.000598 5.692519 2.520628 -0.8380836 -11.475155 7.151483 0.033122703 1.1619812 -2.5229616 -5.084427 -2.7313223 -0.17946061 -1.5155891 -0.656827 9.263441 2.249485 6.4724345 -3.5708601 -1.8064264 -1.4189814 2.9506803 0.29398906 -3.963251 -0.8417425 10.578224 -1.6917661 5.43323 -1.4608685 8.716378 4.1395607 -9.410328 -1.649793 1.6431808 -0.37679115 1.3676622 0.59675384 4.5335836 7.1166415 -7.658195 -0.00266999 0.11478302 -0.134839 9.618958 -2.8506563 -3.0290277 -0.7919712 6.723156 3.4629452 7.605856 1.9261336 -14.916649 0.24423301 3.4429655 -11.183532 11.920209 7.5530562 -4.822512 8.647427 2.2335758 4.022654 -9.158878 9.283904 15.965151 0.5029363 9.656606 0.32713693 11.314923 8.566736 -1.448829 -0.12525573 -0.105882525 4.682792 14.296366 -7.1953683 -3.2648094 13.641152 -10.160938 2.9946728 9.033852 2.7103846 -12.020913 0.50574857 -1.2517574 6.247662 12.30328 10.379299 11.627622 -4.068597 -7.922319 1.7707275 -11.801112 -0.1357122 3.1786306 -4.4710035 17.911629 3.0468473 -7.7045393 -2.154532 6.9723196 9.3360405 6.966536 -2.9152489 -3.5204837 -1.3697093 12.770793 5.8100014 3.6277122 1.9251623 -6.57691 0.4504081 -5.667483 -1.0487067 3.6854231 -0.3040599 4.764856 -5.5520263 1.2015783 -3.2238054 4.649291 7.041185 4.328358 0.11334839 -1.1466905 6.2130547 3.8918743 -1.5335952 -4.442234 -0.19170646 -5.4929447 -3.1598325 7.2369375 8.349737 5.93793 2.626572 -1.9830623 0.5885416 3.7831867 8.539313 2.8466413 -0.5270662 -4.499781 -0.06645413 -3.5789466 3.773857 -1.6554278 3.745212 8.90916 -2.2502167 -5.3593173 -3.4243274 -0.79757977 6.430245 -2.5729737 -8.048547 -5.9726124 1.4729921 1.7532253 -0.05712489 0.7934248 4.5747085 0.03296393 1.9443741 -3.6721509 -1.6937705 8.410324 -3.4731293 -6.7059426 -4.518743 -0.7129239 -0.078277506 -0.60534567 -1.950642 7.974159 -0.80613023 -1.8296041 -4.672998 1.2031454 -2.1637058 2.694479 1.9833007 -0.9024568 2.7360365 3.2470162 6.393112 -1.8063712 -10.534014 -4.1297913 2.9697912 -3.9878976 -2.931031 0.28993928 -1.4201207 4.0403404 -3.59779 4.7471247 -0.1458981 2.7442465 -2.5259497 0.36244562 3.6068568 4.028701 -7.2307057 10.661058 9.557308 -2.1269343 -10.052894 1.7972713 3.8406787 4.852982 -5.258246 -4.470638 -0.8611124 4.4916167 -8.6035385 -0.11324142 -4.219283 4.874053 -0.54094213 2.233345 -6.5247536 7.259311 -2.9541318 1.9408779 -6.519793 -4.808541 1.784207 5.3584933 4.9995103	Alpha-D-ribose 5-triphosphate is a D-ribose 5-triphosphate in which the ribose is in the furanose form and has alpha-configuration at the anomeric centre. It is a conjugate acid of an alpha-D-ribose 5-triphosphate(4-).
3036640	1.6664639 9.050738 1.0613741 1.1969525 1.3094246 -12.292129 2.6449096 3.806562 6.0412445 3.361386 2.6063862 -4.0977516 -3.9638286 5.7492576 1.9219657 -1.3065317 3.1425004 -1.6761354 -14.031819 8.61259 -5.3243546 -8.56834 -8.827233 -2.1161814 -7.6374397 1.3967481 -0.03559301 4.0507307 -0.37138247 -2.8009315 -0.40375167 1.4251941 2.4985185 4.7978067 9.89951 1.1950072 0.44449472 5.6915746 -0.16911903 -2.1804798 -6.6782994 3.7935498 -2.7408173 -2.085886 -5.6299376 1.3456779 2.315196 0.5472983 -0.8458425 5.872822 6.51877 -1.7032797 4.4666495 2.315429 8.879131 -1.3191029 -1.8256474 2.1556518 -4.7667356 -3.7687893 2.7037842 -4.8231177 3.510685 7.4844346 -2.2776947 1.1449403 0.6482984 1.1555417 2.46171 -1.9073493 0.35410267 4.1069484 -7.8622675 4.29173 1.9192153 -0.34279612 -8.984289 6.2612753 -0.9423784 1.6557025 -2.1472313 -4.133026 -2.3245528 -0.003823854 -0.80463743 -0.673039 7.691095 1.6465945 5.115517 -2.723301 -1.7868618 -0.85375345 1.9705757 -0.10616578 -2.3867173 -0.96993715 8.644203 -0.8230673 3.270585 -1.4288135 6.5119796 2.910311 -8.170314 -1.734227 1.5396304 -0.4454169 1.2759454 0.28031898 3.5789115 4.58172 -5.5454893 -0.016078562 0.6548132 -0.13137114 7.517943 -3.3653617 -2.1458127 -0.28161585 5.2228203 3.2999554 6.1318045 1.5607419 -12.179521 0.016142268 2.5837538 -8.2981205 9.0922575 5.821851 -4.821789 6.09097 1.9578379 3.0200005 -7.068679 8.198748 13.365582 0.92974144 7.698741 -0.900458 8.899573 7.22768 -1.5240159 0.3698785 0.29910335 3.2275238 12.295812 -5.8791146 -3.6609538 10.806854 -8.0392275 3.0584526 7.8480577 1.736672 -9.151035 0.037155334 -1.5054506 5.468776 10.267127 7.7279844 10.197127 -3.6874843 -7.277965 1.4387037 -8.509552 -0.39083308 2.6067224 -3.601281 15.557423 2.5830858 -6.11967 -1.2404525 5.6103683 7.2458797 6.060871 -2.5536826 -2.0131693 -0.361608 9.629485 4.521024 2.4539907 1.2778494 -4.6466436 0.39128703 -4.8844113 -0.741821 4.0029926 -0.54770863 3.8698473 -4.628345 0.64445245 -2.2345374 3.9335737 5.1092534 3.3061414 0.08556657 -0.6768837 5.3355913 2.761805 -0.5499772 -3.6831522 -0.34053296 -3.864446 -2.5548482 6.3322554 6.3659353 4.532046 1.9950609 -1.303288 0.95119154 2.4266224 7.3806973 2.574129 -0.41453102 -4.241998 -0.9477936 -1.9986016 3.1340623 -1.7673104 3.420895 6.523871 -2.161337 -4.6992693 -2.9730706 -0.19251344 5.3500032 -1.8061215 -6.652325 -5.1091475 1.2706032 1.131144 -0.112904556 0.32451397 3.240411 -0.38058206 2.3477032 -2.792796 -0.8317195 6.9781356 -2.2151918 -5.494602 -3.4707077 -1.0822287 -0.33472803 -0.9908712 -1.0786307 6.59482 -0.17761973 -2.0511985 -4.007458 1.2643372 -1.769216 2.1881995 1.3966315 -1.812781 1.9608601 2.3751583 5.2823157 -1.2889819 -9.140306 -3.1579952 2.2839878 -3.9099748 -2.3281522 1.0381385 -0.18118924 3.126112 -3.0255282 4.9938297 -0.7043854 2.212004 -2.3813593 0.3505485 2.9681122 3.0553296 -5.7262607 8.438631 8.380526 -1.7592307 -8.2892885 1.6984001 2.6141486 4.132427 -4.225965 -2.9705591 -0.5406293 3.4636147 -7.037105 0.033216126 -3.245264 4.4197693 -0.55174595 1.6443925 -5.6859617 6.3621025 -1.9939603 1.5245869 -5.1045947 -3.7736359 1.1352714 4.867786 4.231362	D-ribose 1,5-bisphosphate is a ribose bisphosphate that consists of D-ribose having two monophosphate groups at the 1- and 5-positions. It derives from a D-ribose. It is a conjugate acid of a D-ribose 1,5-bisphosphate(4-).
4030255	-0.14106461 -0.0021305603 1.9029603 -1.6570301 1.7700222 -0.88461435 -1.014046 1.8719957 -0.63058305 1.7379528 2.624421 -1.0981119 -0.01179608 -1.1723237 -0.64836586 -1.3800373 -2.3024771 1.0830038 -0.84539956 -0.8036686 -2.4617488 -0.54004216 -2.608356 -1.9867375 0.32928836 2.0573466 -0.05744363 0.7293835 -1.0231265 -0.3174018 0.13450243 -2.8962576 -0.68644094 0.40392387 1.4750388 0.4173318 -0.70237786 2.4277709 0.8334384 0.18710442 -0.64041877 -4.7296333 -1.1287009 -0.36846286 -1.6424478 0.7688552 0.9174334 1.2919707 -0.9919573 2.3763528 2.6488843 -0.6474589 2.6067271 0.9651819 0.78953505 -2.1789377 1.0056273 -0.43301594 -0.8925934 -0.0091017485 0.6076993 -0.86173344 0.90765846 1.2448087 0.63797307 0.489946 -0.6723522 -0.97536975 1.1409106 -0.41457793 -0.436518 0.5921688 -0.54260457 0.015019971 -0.75428617 0.4277217 -1.078942 0.8985111 -0.12712122 1.7219944 -1.4039084 -1.009016 0.41554546 1.2465501 -0.06380113 -0.85259426 2.8404067 1.6793755 1.4666128 1.6012672 0.67183226 1.7782774 0.14302415 -0.77773356 -2.1900146 -0.7139263 -0.06974665 0.71732396 0.4559595 -0.265663 0.39207372 1.7543583 -0.8887254 -0.9088867 -0.41837156 0.15239632 1.5727551 -1.3039279 1.5389544 0.7404696 -1.459794 -0.86697406 -0.8914106 1.3151966 2.3923664 0.07789528 0.13746445 -1.2063766 1.6336704 0.42350715 3.2009258 0.15083513 -2.866854 -0.79111177 0.2096005 -3.298963 1.8086576 1.487009 0.89956427 0.64316165 1.7549659 -0.092299014 0.1752765 0.4259928 0.18687314 0.22831446 1.4462812 0.14110018 3.225807 0.018812664 -1.0315335 0.19100215 1.7635465 2.1589978 1.7007325 -1.2040447 1.0007335 2.7702792 -2.0783632 0.98601514 1.0111536 1.9422743 -2.2362075 -1.1442888 0.20387265 0.94348943 2.4634435 1.5587989 2.5871468 0.60737973 -1.6874847 0.5629991 -1.1096383 -1.4299392 1.8922625 -1.2954367 0.4737602 1.107526 -2.4174929 2.9860735 1.711537 2.0085297 -0.6291394 -1.2395637 0.56711006 -1.0647953 2.517074 0.43677956 -1.4018633 -3.5030773 1.1361153 1.1117469 0.092146255 -0.3692512 0.7929251 -0.2501306 -0.26097643 0.037080072 1.811571 1.8535378 1.4546417 4.0844917 -1.9896257 0.36691636 -2.90386 0.9597758 -1.4582522 1.6346627 2.0539577 1.2599099 -2.760958 0.030971825 1.0238523 1.1262059 -0.4123913 -1.0120487 0.051862627 0.69647306 -0.06318606 1.4001633 -1.5893705 -0.09867826 0.30642614 -1.909996 -1.4269879 -0.68232805 -1.3643352 -0.15986367 1.8130649 -0.877289 0.07484612 1.4908481 -0.20866504 1.1467948 -2.057779 -0.789639 -1.2168837 -0.58535504 -1.8367002 1.4280438 -1.4146755 0.6954986 -0.8257316 0.10653841 1.2284188 -0.43614596 2.5897775 0.17354476 0.4746748 2.2794163 1.3242099 0.766446 0.53941417 -0.8277023 0.8916708 -0.7031331 -1.6877537 0.84195757 -1.974259 2.2865455 1.0849159 -0.091388695 0.44060653 0.8959773 0.9571153 -1.0078574 0.22126372 -4.283854 0.7655622 -0.10491527 1.1891072 0.15552081 0.5869076 -1.0738124 1.6043062 -0.0009950362 0.2795931 -0.1925638 2.6835732 0.9626919 -1.4480516 0.97984576 0.4508507 -0.38402826 1.9098446 -0.4114215 0.622525 -0.8526368 -0.5622408 -0.20781018 0.5462387 -1.3179356 -2.5291953 -0.9444761 3.0367434 -0.5175152 -0.6306639 0.2932726 1.5883596 0.8560202 2.0017211 0.3455612 0.82897866 -1.0690337 0.5965073 -2.3897276 -0.3048889 -0.7516459 1.2205395 0.30498704	Trimethylenediaminium is an alkane-alpha,omega-diammonium(2+) that is the dication of trimethylenediamine arising from protonation of both nitrogens. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a trimethylenediamine.
10066724	3.4320788 8.139011 -0.79872966 -3.4468741 -3.9164093 -6.4245076 -8.627131 -1.2542531 -2.4470224 1.9944271 6.389727 -5.548921 0.31228244 13.474352 1.2572606 -0.16479187 10.297665 1.4172049 -6.7976313 7.230899 -3.6350832 0.33710116 -4.8280888 -6.2617517 -4.0374427 -3.5366514 -0.17317161 11.328586 -2.3327093 -2.1984177 -0.9736972 -1.5794048 1.5398917 5.170062 6.301394 0.87522733 1.0531029 4.5360417 -1.0806093 -1.634481 -1.8395599 1.4782318 5.0321565 -2.7832005 -0.41939774 -3.1431267 3.6627088 -2.480511 0.52241373 0.44564173 6.535412 -3.9251285 1.1952585 2.493853 -3.7140636 1.135149 -3.2304125 -1.8262835 -5.54731 -1.593342 0.8766106 -0.48317274 -4.2299123 8.158983 -1.4620256 0.7483705 -2.5738945 2.1020904 1.5353703 0.043546245 -1.4283229 3.8183146 -2.5659657 -2.8050654 1.5531555 -3.6381788 -4.9145 12.914942 6.9634404 8.404865 -0.70463645 -5.3495803 -0.59952676 6.850204 0.49485582 -5.3211455 0.6308154 -3.8133724 11.560393 -4.877131 0.42597097 -3.0644271 -1.0510403 1.562698 -3.4295452 5.476176 -3.4869044 0.2109309 -6.09779 0.09181568 0.22714865 -7.974746 -8.221654 -2.4995615 4.3837733 3.5796309 0.2880115 -7.078083 -1.7167352 5.2818317 -2.017565 -1.6417917 -2.0138283 -1.7141786 10.70029 -6.3155828 -0.4053731 -0.046854757 4.986979 6.534402 1.8525572 0.26897317 -6.6884394 -0.030473126 9.386602 -10.5828495 8.295676 4.8241653 1.3873998 5.7388844 4.419588 -1.7465681 -12.22279 5.1250014 10.541316 3.290191 1.517967 -1.3449836 5.299292 8.037964 -4.2795444 -0.105089515 2.1666522 5.453694 7.6573257 -3.8032954 -4.8548737 5.9444695 -4.2470393 2.3510022 1.761714 -0.7532903 -12.550914 2.2371793 0.31837577 -1.4451463 2.981513 3.2462726 5.8021293 -7.1833243 -5.430114 1.108389 -6.135203 -5.1097627 -2.2931945 -4.632887 11.408248 4.4443426 -3.9206598 -1.299508 -2.7497237 1.8516613 4.6758804 -1.4090453 1.1785097 -1.1813132 1.5792024 3.7048304 -2.5443842 2.4042826 4.7330403 0.75757784 -5.427331 -1.5271664 5.695537 -4.0695863 -6.6962595 3.166831 0.11764831 2.2597244 9.648653 2.0824385 3.1546638 -5.1086073 -4.2227454 2.0067713 7.9542475 -3.0340877 0.44942766 2.3811507 5.288574 -3.6922522 3.534579 3.9755425 4.2634163 4.0306325 3.9948387 -2.4734964 4.773622 5.6009336 -0.00012414902 3.7309353 -0.60969424 -2.1197746 7.0548162 0.93242955 1.1969823 -2.3006947 -1.8959937 1.5970557 5.223236 -7.6830482 -3.2935557 -3.577817 -6.2335443 -3.3973598 2.2634892 -3.836796 1.0858458 -0.06476429 1.570632 2.1258245 4.309477 -1.1341423 0.784652 0.9243325 -1.19033 0.97591245 -0.9922506 -2.9245584 -0.0014624223 -7.321044 -6.09353 -0.5474068 -4.7711897 -2.900254 1.5137792 3.7925274 -3.4383426 1.6150035 4.7305956 4.0120106 3.0758648 -1.8301619 -1.3519801 2.367782 3.8678873 -6.114675 0.7963849 -5.5229626 -3.5800095 -2.444631 -7.3735466 2.173617 -8.321486 -2.1405144 -1.9668937 -0.16561075 3.4429994 1.8435291 0.8758346 -2.4976945 -0.025432758 10.619117 7.3363667 -2.846472 0.78882605 3.001088 -4.146762 -5.8656263 -12.894957 -3.8497877 -7.9060397 3.6276963 1.257116 -4.741026 -0.6100321 -0.4021768 6.050298 -0.37024647 2.9301813 0.7107259 11.745349 -2.2009864 1.6286906 -5.627991 0.94595116 -1.8373104 1.8648765 6.443919	15beta-stemmadenine is a monoterpenoid indole alkaloid with forumula C21H26N2O3, isolated from the fruits of Tabernaemontana heyneana. It has a role as a plant metabolite. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a primary alcohol.
441728	6.326822 4.9849324 1.0196428 -2.88957 -8.538161 -8.098894 -6.8558106 -5.3930583 8.229129 6.433959 10.376377 -5.021687 -2.5887907 13.695262 3.7407715 0.9785857 15.684488 -2.3615365 -14.927499 10.499753 -1.4855909 -12.72812 -11.757848 -0.30949447 -11.824131 -0.7491379 -1.2093482 17.07651 0.2446956 -7.72893 6.334439 -2.2282748 -2.7351384 9.504943 15.164872 -3.9126902 -2.3017704 10.955033 -2.9643009 -4.016405 -8.023787 10.908628 10.479479 -5.56829 1.7795558 -7.5384326 0.5698977 -2.99584 -2.077705 6.2475257 10.040464 -10.835924 5.7746716 0.54351956 5.175771 9.605338 -5.167263 8.811577 -6.638211 -1.3933165 9.308406 -10.246039 -5.3591604 23.899305 -4.7588215 -6.202471 5.710717 3.1203868 4.887027 -3.5031295 -9.195035 -1.2935894 -9.707436 2.1420252 5.41187 -1.1889768 -8.699531 15.883813 3.8652396 10.7330475 -7.656383 -2.1182108 -0.61577004 11.390441 1.3085182 -10.135937 4.1013474 -5.329014 18.353283 -5.1125503 2.2519948 1.1389451 -3.1838312 2.4366367 -5.218688 5.743441 3.203566 2.3274088 -1.8782996 -5.301422 5.242823 -9.993943 -10.792438 0.6580619 7.605173 8.442782 -1.212253 -15.487316 -7.0162134 13.408024 -5.8392124 5.3906937 2.1033075 -1.173805 16.627378 -6.359972 -1.8783981 3.6886487 10.337897 6.4855795 2.3577697 4.2679887 -4.5334783 -0.08548808 11.30219 -19.851519 14.675427 6.2404404 -5.220585 12.507575 1.5661846 3.1548476 -16.100626 12.274753 17.163637 5.85406 6.2128425 4.351142 13.8897295 12.134045 -4.087098 0.21400177 -2.471632 -0.80411285 5.2418437 -11.272992 -8.438939 9.841463 -5.171409 -1.2905508 -3.839249 4.1268287 -7.832093 3.830694 4.6844344 4.51513 7.608441 7.5814824 12.864071 -5.015015 -14.970688 -1.2558475 -7.3163104 -1.8144333 -6.170677 -3.791214 21.586918 9.402087 -16.74966 -1.501972 7.7188845 10.502335 4.089201 3.7350714 -5.710522 -1.6774628 4.0247116 12.895733 -3.7763658 1.270508 -6.9163146 4.7513065 -10.714011 -0.3173046 4.504894 -1.3816711 -5.199909 3.6844175 2.9600964 2.0061567 7.0520525 2.760132 3.4245756 -2.3339489 9.684755 0.6635286 8.681746 -2.8949678 4.9521966 6.5960226 3.735902 4.884862 3.3339348 12.095683 7.5964155 4.077965 8.071419 2.2424364 3.3363855 9.420378 0.61192435 -7.1627917 -6.5973606 -9.551256 -0.05363867 4.7536182 0.7317653 -1.2644788 1.5717083 3.9160204 5.264108 -7.495233 -4.6752315 2.6407793 -3.21522 -8.495348 -4.9449663 2.606245 4.6436467 6.9807367 4.1557126 3.506413 2.7962558 -1.7191963 2.098233 6.0175433 2.5151432 2.240035 -9.563996 -8.8321 -3.230623 -0.10701743 -6.5093665 3.3228574 -3.948735 -4.724774 0.38499215 2.6784987 -6.2576227 -8.8806305 2.4347959 -0.43576106 0.52884823 2.0194113 1.1226768 9.069484 -0.46520668 -6.7202435 1.1990952 2.4470286 -9.955848 0.3539883 -4.629722 -0.65696925 -1.734184 -6.735051 -1.2004088 -0.330667 6.2661233 -2.3593447 2.1901822 -5.8254423 -2.0233157 8.436305 12.330159 -1.8773984 -2.4049635 -0.44479564 -3.3757458 -1.4092538 -11.162431 -4.522984 -6.74673 6.2084203 1.5982025 -7.7047343 -7.471706 -3.393786 6.8681006 1.9330261 6.9585023 -5.80073 20.610918 -0.18513855 -2.3070016 -17.47869 -2.267018 -5.342669 3.9608026 10.278093	Deltaline is a diterpene alkaloid, a tertiary alcohol, a tertiary amino compound, an acetate ester, a cyclic acetal and an organic polycyclic compound. It derives from a hydride of an aconitane.
25200393	2.4453533 4.6762056 -2.607352 -2.7602487 -4.367262 -2.1542447 -3.7410018 -0.53897023 0.7333772 6.565206 3.2618923 -2.336196 -0.38411826 8.030432 1.7560089 0.63903725 7.497065 -1.554889 -5.5969586 4.052647 -3.2069674 -6.5927377 -7.712524 -1.8828026 -4.723618 0.015492722 0.48940766 8.874578 -0.057441086 -3.4031937 0.24535036 0.09013809 -0.7514875 2.7714336 6.3081408 0.14241847 -0.50655746 4.0330157 -1.691382 -0.2032111 -2.2316613 1.7326169 6.7859225 -1.1327196 0.5449501 -2.1838958 1.2058213 -2.3220363 -2.0773232 3.5458496 5.0056896 -3.6744065 2.7501416 0.35929513 2.082906 3.965971 -0.50127804 3.179449 -1.3020482 -0.1729228 2.5072083 -1.7509078 -2.2387302 6.332254 -1.6073728 0.64294237 0.4917593 1.3703442 1.4239731 -0.86337197 -0.52303153 2.8264685 -3.885435 -0.4542805 1.8460884 -2.7399979 -3.671802 6.3416324 3.5689836 2.9876602 -4.223316 -1.4821149 0.7255307 4.5422072 1.767649 -3.6278665 3.2324026 -3.4722207 8.998389 -3.1505024 0.5433066 0.12470439 -1.2000873 2.0022793 -3.2435372 2.6115294 0.032824114 -0.3518159 -2.3096507 -1.3565301 2.3792875 -6.0033207 -6.7925363 -1.2543092 3.2124145 1.9846673 -3.885137 -4.438446 -1.9928987 5.411079 -4.273246 0.65465605 1.2143133 -0.24523008 4.1168637 -4.38366 -0.23890692 -0.45951036 3.6556828 4.29731 0.7625065 1.8874997 -2.0155084 -1.3444083 4.0712385 -6.449811 5.665562 2.8180482 -2.217092 4.872254 2.9196975 1.3200213 -8.416467 2.5188127 7.9311566 2.2507837 2.7462 1.8219404 7.269022 5.6322284 -4.001953 0.31162226 -0.47637698 4.180515 0.9858544 -5.3669233 -3.6990411 3.1722813 -4.3374724 1.3163224 -2.0811167 -0.37287107 -5.6078935 2.6768131 2.7652168 -1.8129816 4.2925944 4.164926 3.2300298 -2.7583716 -3.558857 2.1322644 -3.8516695 -2.6490474 -4.532003 -2.1858037 5.4223056 1.8387487 -4.4245224 -0.68160045 -0.4845727 1.9269546 1.4723216 0.28703815 -1.4379729 -2.6941664 1.3392644 4.827658 -0.8796163 1.9013753 -0.20828265 2.2149107 -4.9792337 -0.71718836 2.7792037 -1.5102763 -4.7880106 2.2438302 0.83676517 1.0392649 4.981158 4.3103685 3.0856645 -2.4567 0.43218565 0.6775165 4.5585923 -0.63514066 1.7698392 2.075515 1.1429498 -1.4003732 2.657106 4.4096875 1.3568877 2.2684166 1.8254004 -1.3889427 1.8808745 4.194806 0.7410582 1.9296622 -0.9480192 -2.9370918 2.204277 1.0481774 -0.8403189 -2.0420022 0.07834619 1.1251355 2.500254 -1.1905447 -1.3462157 1.4351997 -2.9565172 -2.9811506 -0.17785728 1.2141695 -0.1223014 1.1260004 -0.6336173 0.89390993 4.131353 -3.8462205 1.8023632 2.6236699 -0.07674258 0.13416864 -1.1015539 -5.0854387 -1.8707019 -1.1480461 -3.1217122 0.1524202 -3.1342173 -1.9804134 0.7298534 2.3915122 -1.3098134 -2.7402985 2.2085154 1.2275126 -0.020852722 2.0470445 0.51935464 1.41915 3.5756378 -3.0354075 1.4301406 -0.2300239 -5.0055833 -0.6365358 -4.0704327 -0.6981511 -5.068437 -1.3559275 1.5111896 -0.6769653 2.4376676 -0.5962352 -2.296041 0.5977568 -2.0122094 4.5730844 3.663106 -3.3113062 -1.3373193 0.4016879 -1.2099413 -3.540178 -8.333028 -2.2071486 -2.365018 1.7209038 0.5373434 -5.9496846 -5.314602 -0.24129377 4.8589478 2.401106 0.6008665 -1.3967386 7.119598 1.9425035 -1.8777245 -6.4637084 2.7205622 -1.7208426 0.18771543 4.1208477	15-hydroxysolavetivone is a sesquiterpenoid that is solavetivone substituted by a hydroxy group at position 15. It has a role as a plant metabolite. It is a sesquiterpenoid, a spiro compound, a cyclic ketone and a primary alcohol. It derives from a solavetivone.
93168	-3.3200338 1.019865 0.56170404 -1.8738619 -1.0749966 -2.7357152 -5.5846376 -0.9312097 -2.4766667 2.9737487 6.261583 -5.8569765 3.0013134 7.288273 2.2934902 -1.1736112 3.8666372 0.30618766 -11.609219 5.0574694 -2.6711404 -1.0006735 0.30265743 -8.192378 -4.4498477 0.15556955 -0.54463613 10.082916 -2.8333588 -4.251462 3.2686696 -1.259341 1.3224772 6.391194 3.7787719 3.4898481 1.5864713 4.591532 -0.4163968 -1.1796668 -0.7529185 0.35907468 -2.320777 -5.3636866 -1.4626182 -6.310728 5.8787327 -4.051714 1.9369893 3.3783162 6.5677648 -0.39662188 3.7732904 2.3830905 0.049516402 -0.015039057 1.2949934 -1.4714878 -2.6393604 -4.15675 -2.8959124 -3.4163377 0.43269196 8.194383 2.0172358 -1.756379 1.9118794 -1.1820694 0.8419005 2.803611 -0.27951878 2.3473015 -4.3613796 3.259161 -3.734127 0.4406791 -5.053225 5.651409 5.713262 6.3766675 -1.4254713 -0.66799307 -1.1992435 4.4221005 0.50399584 -3.4749823 0.2999899 -2.3074975 10.993721 -0.8281828 -3.8552525 -4.376653 1.4886106 1.1912049 3.5206234 2.594957 2.2910817 0.6618045 0.37440193 3.2760134 2.1782668 -1.5601171 -2.310691 -0.77679753 -2.514927 3.7590587 0.5604817 -3.137492 1.3362067 6.1210055 -3.5986786 -3.3144498 -6.588505 -3.1467984 3.4574063 -1.2907479 1.106225 2.990581 0.049913682 3.9794238 4.2302365 -0.96963656 -0.8863797 0.8175426 3.9502287 -8.307131 7.1055098 4.4829655 -1.8071771 5.2765846 5.425329 -3.4969027 -7.482988 3.0363576 4.2642975 1.6452965 -2.084234 0.22128665 4.846842 2.8668709 -5.5025067 -0.33510444 0.34290335 1.8717899 6.62411 -10.745599 -4.067959 2.9977045 -7.044497 2.7091675 2.9570174 -4.206092 -7.509583 6.0912375 -0.7568619 1.9730097 1.5853755 2.692763 3.813425 -3.1140704 -3.5581405 -0.19153029 -3.1224658 -3.1915202 5.312379 -1.5678407 6.766191 7.804696 -2.3456075 -2.4554 0.8170711 4.1438947 2.9865127 -1.5155176 2.9808574 -4.567472 5.8671136 3.3582716 -9.250278 -4.6269555 4.9241652 -0.304363 -0.54400253 -1.1698397 4.8551655 0.11493772 -4.7385483 3.2436607 1.1101191 3.3883984 3.295537 0.6423782 -0.95606726 -2.5645287 0.2528381 -0.5337987 0.88287073 -1.1934457 3.3201735 0.65418583 2.3082879 -2.4845622 3.78957 2.5947485 -0.51287 -1.3259971 -1.8984852 -0.44875878 3.1341772 1.0755419 -2.2984552 3.6283214 0.6501817 -1.4679421 2.8760228 3.5759313 -2.851438 6.719027 2.8717194 0.27566165 4.2024117 -4.584155 -4.751733 -0.9096088 -7.6471696 -0.04792644 2.9363441 -0.057000697 0.55237603 1.4794116 0.9870043 9.188823 -2.1216598 -3.791964 0.39889064 1.7216883 -0.32141784 0.8026422 -0.46311143 -0.6553462 1.3174982 -1.0533435 2.2010524 -2.1513286 1.0014533 1.0252705 2.5403314 -1.9050807 -4.076201 2.4141512 0.12784219 4.3851137 8.36968 1.2061957 -4.443737 -1.4633024 1.8093767 -5.8642063 0.49168676 -2.3357542 -1.4446331 -1.3569632 -4.8133454 -1.0477276 -0.90830135 0.18679538 0.9850803 1.130664 2.1803625 1.049939 1.4132438 -5.171118 1.529757 6.657237 9.663969 -3.7409532 1.7824192 5.261337 2.1930041 -1.6024339 -9.531831 -5.3348794 -10.573407 4.1985426 6.5950904 -0.21080272 2.3181753 -1.2937453 4.144029 0.739414 4.529565 3.5526245 8.126536 -4.6966934 1.0500072 -6.4469976 -2.130136 3.2877524 3.1955895 5.0981183	D617 is a nitrile that is pentanenitrile substituted by a 3,4-dimethoxyphenyl group at position 2, a methylamino group at position 4 and an isopropyl group at position 2. It is a metabolite of the drug verapamil. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a dimethoxybenzene, a nitrile and a secondary amino compound.
25456	-0.2235145 2.9227543 -0.20033793 -4.447961 3.188705 -6.8076773 -4.699435 4.745119 -4.965696 3.4076288 6.165773 -8.4702 0.1511236 1.9431217 2.2403347 -4.121184 -1.1681322 3.1962137 -8.704064 1.0510936 -6.984503 -2.7116027 0.9899045 -10.123054 -0.0048463494 3.5111463 -0.4337439 6.645921 -6.5087395 -3.7969213 -1.4129276 -2.5870016 -0.017260328 5.4247394 1.9794009 6.0184736 -2.6094778 9.418048 -1.587316 3.0934904 -2.5650523 -5.081895 2.2395175 -1.3365775 -7.301207 -1.2083772 3.2003574 -0.84745413 -1.2618978 6.789263 5.4114046 3.9766862 5.1510296 5.0222535 0.21393827 -2.5514703 -2.2482378 -2.1102366 -1.793028 -2.388909 -0.6102884 -5.9734664 -0.037636273 6.8784747 2.2499 1.3853216 -1.3988341 -0.56670344 1.6930597 0.4157654 0.9178441 -2.335682 -2.1567204 3.7453272 -2.0971315 -1.627285 -2.3513227 7.2553897 4.6474786 4.6376624 -1.015599 -2.703371 1.0126667 4.5499387 0.025558755 -0.47612163 0.91788316 1.2439066 9.539385 -3.8068352 1.7447197 1.1914073 1.141577 -0.6971591 1.4406929 -0.12061635 3.2717524 -1.3109744 0.00011637807 5.808499 -0.45553416 2.2220047 -6.032177 0.31143728 -2.6955688 3.7804255 0.8141345 -1.283654 3.4654465 5.6905065 -7.1282287 2.4285014 -4.7917686 -3.4658954 3.013317 -1.6520398 2.4195707 3.2608414 2.5796902 9.976196 8.089162 1.97579 -7.2009397 -3.5867126 6.1031218 -9.175411 5.9153852 6.13843 1.6734375 3.8367825 8.744751 -4.4780726 -3.9841025 3.5726225 5.6824384 -0.23896727 3.7663226 -1.398221 7.4579263 1.5789473 -6.660663 0.590117 0.32438 2.4504707 11.337065 -9.275845 -5.2543573 6.944879 -6.425715 1.6587299 7.2390723 -4.504909 -5.543261 0.69363946 -4.858393 2.433492 4.589246 4.743426 8.022973 -2.1225364 -4.5081215 0.9054989 -6.2207365 -3.4514322 6.9938254 -0.12797871 6.807022 5.5865545 -4.1143007 1.9077092 4.098833 4.915795 2.432663 0.1229364 -0.50119865 -0.67720765 10.737177 3.732655 -9.676312 -7.2171793 3.4052317 3.2300358 -5.002995 0.09769951 6.200035 4.010795 -3.1251042 2.046293 2.8648417 4.8370514 4.9956355 7.1341295 -0.9223447 0.10999055 -2.270253 -1.2424008 2.1745994 4.390752 2.323456 -0.2786332 -4.477256 -7.237115 3.7576718 3.835142 1.0683477 -2.6351638 0.18675396 -0.4209002 2.8214893 3.4343798 -4.706065 3.031934 3.715389 -3.7453496 2.5787892 -0.18608043 -4.813077 -0.5195551 2.4534733 -4.439479 -2.7217674 -1.2848059 -6.823715 1.9632853 -11.704312 -0.0024907403 0.59084517 -0.2796013 -1.9095302 2.5124831 0.37932009 6.555743 -1.8517201 -2.726863 -1.0699961 0.77637225 6.1332836 0.9441933 -2.5001628 0.93010855 -0.58198786 -4.512681 0.557407 -0.36950314 0.1638411 1.0751553 5.6320753 -2.994808 -4.635166 4.092411 2.960395 3.0453393 1.5600635 0.8167557 -2.6799517 -2.2641766 4.5401645 -5.547337 -3.808872 -5.6675854 1.2935317 -4.4802465 -1.7274263 -0.051198 0.1390465 -1.8449116 -0.17939806 -2.9892929 3.9940138 2.4428294 -1.905779 -4.0984683 0.6597757 6.409501 5.633835 3.3661425 -1.13181 -0.54026186 5.896613 -3.668533 -6.9442463 -4.9250913 -3.9727213 2.9859369 9.2604265 -0.5145253 5.132172 -1.0974603 7.5250726 3.368512 7.1188197 0.410146 6.706472 -1.2296231 2.2534235 -5.5316944 3.550297 -0.16369504 3.9501698 5.0656877	3-dodecylbenzenesulfonic acid is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 3 of the phenyl ring is substituted by a dodecyl group.
11064467	2.966358 2.9434147 0.6227775 -2.1160264 -2.2536461 -1.4960976 -4.198752 0.6878781 1.2472355 6.309512 5.2593465 -5.3146453 -1.8381757 8.266521 2.7435107 -0.46583116 8.181528 -1.6312343 -5.877 2.9951282 -2.1368723 -7.183553 -6.17383 -0.95382404 -4.771753 2.645497 -0.1016677 8.985324 -1.1472502 -4.7973027 1.6356323 0.5264203 -1.1627585 3.6945248 7.483814 0.2486715 -1.32483 3.2920396 -3.0768282 0.14770621 -4.5655966 1.3341861 8.9578495 -2.1391168 -1.491556 -0.5605988 0.9768656 0.19692874 -0.8620549 4.5897217 3.6300266 -4.367954 3.594387 -0.32177845 1.2505368 4.9747334 -0.6270101 4.5038724 -1.0285183 -0.8982457 4.3242335 -5.0173936 -2.0409176 7.8955836 -1.7333381 -2.5748482 0.84027296 2.7051687 0.3059046 -2.5500922 -2.8273957 1.3138974 -3.992151 -1.0044225 2.3427746 -2.8297286 0.5849797 7.157505 1.5221103 2.1419444 -1.9927937 -1.2312908 -0.16811141 4.066967 2.2954059 -1.705557 3.7769227 -3.0598218 8.3764715 -3.1067133 1.6366346 -0.35031152 -1.364143 0.9382238 0.10879685 2.6777952 0.003969699 3.3090632 -4.0181 -1.0847307 1.880011 -6.585181 -4.693492 0.8728375 2.6536875 3.6831763 -3.0707343 -4.0403824 -1.0061982 4.8200645 -4.653966 3.9950163 1.1073472 -2.554427 5.4316645 -4.5944943 -0.38822684 -1.9789275 3.6164255 6.588399 2.8709898 3.1497076 -3.265149 -0.56514597 4.8944206 -7.6392374 5.805097 1.2459887 -1.755024 5.749075 1.2141775 1.3916245 -6.411705 2.2479057 6.874682 4.0580034 2.6940343 1.8904055 8.091567 5.9756947 -5.1608005 0.6718841 1.5042567 3.640549 2.9585457 -6.2942066 -4.9667773 4.92944 -4.603389 1.3471134 -2.1251988 -1.3781785 -6.0610766 1.7009923 2.2906795 -0.5444874 4.8494644 4.8870635 6.505355 -3.4256742 -3.4351857 2.0075843 -4.2275724 -3.2130122 -5.1379604 0.70731664 6.784858 1.6092572 -3.8099246 -1.6833905 1.7242208 3.9803574 0.8601162 -0.15086906 -2.806397 -2.0304947 -0.98511785 5.129916 -1.3613473 0.74611014 -3.0710359 2.1463623 -4.9766717 -0.38635433 3.3283436 -1.7250739 -2.4316711 0.90935844 0.5925485 0.9005037 5.166941 3.9778042 1.8649547 -2.0829523 1.5131989 1.5951722 3.5038762 -1.7101778 1.022983 2.549557 2.2531774 0.03944029 4.037152 7.259136 1.0467329 1.4379225 2.901363 -0.28460625 1.8850881 4.793018 0.53350735 0.23415254 -3.7418625 -5.11599 1.2228811 0.56934017 -0.349092 -0.9035194 1.5183089 0.35233986 3.3437028 -2.9197476 -3.1692672 0.49110943 -0.8899826 -6.476605 -1.7252214 1.0639288 1.2557616 3.2371733 -1.6426713 0.23430128 2.6222317 -3.4056892 0.8640846 1.7413912 3.502721 -0.93053246 -1.983298 -6.5423284 -3.691799 -0.06693646 -3.4765947 0.87902486 -2.7388327 -0.63279396 -0.22297494 4.135182 -2.0107138 -2.4317613 1.5765353 2.1971066 -1.7937427 0.22912914 1.3189209 4.57397 3.9768784 -5.190622 0.68443215 -1.4238006 -6.5142045 -0.059081607 -3.9685225 -0.3901125 -2.9051516 -3.1204975 2.6645744 -0.18381986 3.5755186 -1.4902997 0.5180697 0.10970473 -1.9692804 6.244175 4.5075955 0.250413 -1.0408667 0.833828 -0.7996379 -2.8968494 -6.5338945 -1.742094 -1.0602381 -0.7709519 1.3511811 -4.806557 -6.6486735 0.3884272 6.652944 3.6030903 2.9594278 0.006971076 8.191846 4.0506177 -1.9641881 -8.723166 1.7140634 -1.3398745 1.2854089 5.2074213	Drimendiol is a member of the class of octahydronaphthalenes that is drimenol in which a hydrogen of the allylic methyl group has been replaced by a hydroxy group. It has a role as a quorum sensing inhibitor and a plant metabolite. It is a member of octahydronaphthalenes, a sesquiterpenoid, a homoallylic alcohol and an allylic alcohol. It derives from a drimenol. It derives from a hydride of a drimane.
3782034	-1.0006406 -1.0116822 -1.9138271 0.24975316 -0.09788716 0.788408 0.49682415 0.6212017 -0.048039228 0.8129515 0.76279724 -0.67141724 -0.44763023 1.3030647 0.29393536 -0.7338659 0.20189345 -1.036891 -2.6470375 0.5100993 0.25142723 -0.83496463 -1.0141981 0.604634 0.5632465 0.5442172 -1.2508091 0.65349203 0.33321854 -2.8395867 0.8386256 -0.7669065 -1.4519522 2.2074442 2.2693968 -0.238534 -0.5567545 2.970728 -0.6631551 -2.446491 -1.6354283 -0.2842358 0.25182825 -1.6059303 -2.0716023 -0.055813015 0.6057777 -0.014000374 1.0207192 1.8201246 0.18052901 -2.4022443 1.8718492 -1.1199694 0.39853874 0.36524567 -1.4944347 -0.2751011 -1.6619049 -0.9258186 -0.19732526 0.78630334 1.1455961 2.9341457 -0.2536936 0.2471344 0.01821369 -0.9288548 -0.36896545 0.31670588 -0.3560339 0.028851062 -1.4695511 0.4414653 -0.21218607 0.45495546 -0.8792919 0.14639002 0.8753801 1.5511936 -0.32572347 0.060269155 0.3352757 1.2665685 -0.7342921 -0.6633638 1.5064589 -1.0691066 0.6774984 -0.17579493 -0.9358275 0.43233797 0.52057076 -1.1811433 -0.47174576 0.6752924 -0.30926704 0.5251827 1.8697236 -0.46865353 1.5408717 -1.0893022 -0.32050043 0.76056325 -0.4230078 1.5459678 0.3594389 -1.1503608 -1.0710398 0.31414005 -1.318552 -0.23386225 -1.2798846 -1.7295566 1.5149271 0.6423374 0.9709102 0.32498118 -0.64478785 0.5619422 -0.04369183 0.8586242 0.024575636 1.5722328 -0.552631 -2.009382 0.9890805 -0.28070945 -0.2709787 1.6452738 1.192592 -1.6353258 -1.8425528 0.4595145 0.27965564 0.38086286 1.9719195 1.0742334 1.5971057 0.48573244 -0.97921 0.14468971 -0.04305622 -0.7307417 -0.2107471 0.9714985 0.14151812 1.4765115 -2.1148028 0.39970765 0.12156211 -1.0909088 -2.4459615 0.21119615 -0.22759108 -0.19818823 0.5607984 0.49749315 0.8190666 -0.8801513 -0.15895176 0.49077561 -1.0897864 0.36933598 0.19818097 -0.357881 0.9957942 1.9016602 -1.1139255 0.9096954 1.543574 2.33141 -0.16636272 1.1657615 -0.12557267 -0.89243144 0.19603327 0.1470264 -0.6842665 -0.63872904 -1.0872579 0.48332807 -0.030917363 -1.2191691 -1.1200218 -1.4667282 -1.5924069 1.0648164 0.8493333 0.29767394 0.37742162 0.6251701 -0.75913316 2.1471276 0.96437895 -0.39986587 0.1408661 -0.17087595 0.35905832 1.702321 0.24471591 -0.2202827 1.1603009 0.17176563 0.4403134 -0.6492179 -0.5042083 0.7230723 -0.49070197 -0.31293938 -0.6270727 -0.0069054235 0.97721314 -1.8809156 0.118613206 0.88431346 0.87201166 2.4196837 -0.15470853 1.0671152 0.2820742 -0.9045496 0.36165512 0.83471394 -0.43843743 -0.9386275 -1.4604658 -0.7734799 0.26749814 0.7399084 1.6133258 0.08670424 0.42764035 0.34913647 -0.31242213 -0.24086477 -0.02171854 -1.1733243 -0.7653401 -0.20780799 0.55120564 0.28870696 0.56218946 0.1282265 -1.8559008 -0.26225847 -0.23493683 1.0518894 -0.079564914 -0.7239305 1.1469226 0.42464468 0.66436857 2.2381573 0.8776698 0.35749897 0.7248627 -1.0109441 0.25166652 -0.23557937 0.7080486 1.501391 -2.0808458 -2.4451241 -0.050272338 0.4083697 0.009135872 -0.37743953 1.677716 0.4184217 -0.049082868 -2.608034 0.43564174 1.4521444 0.7959074 -2.2374852 -0.543277 1.0388826 -0.66638863 -1.876353 -1.5610743 -1.5784638 -1.209684 0.44059846 -0.18714678 -1.041069 -0.096710175 -0.14516798 1.4174218 1.1382637 -0.26041412 -0.9620892 1.9014974 -1.6558249 -0.19293545 -2.39927 0.08418216 2.2184248 1.5342567 0.43514225	Trimethylammonium is an ammonium ion that is the conjugate acid of trimethylamine, obtained via protonation of the nitrogen; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a trimethylamine.
4831	1.9479218 7.1267295 -4.032339 -2.6799726 -1.2856103 -2.7264183 -8.593118 4.911046 0.17993411 1.6351135 5.0891747 -8.177433 -1.9950173 10.465216 0.22591332 -0.5652294 6.1468673 2.1699924 -7.8935957 5.1912575 -6.338931 -0.18287262 -4.8711185 -7.2664175 -1.5594862 -1.8504357 -0.79438776 7.0677004 -3.3368964 -3.2134497 1.5910523 0.90537035 2.9885256 5.317289 3.3625846 1.824477 2.9639106 3.447609 0.5214501 -2.0510552 -2.6185195 0.70766646 0.88062996 -2.7757044 -2.36558 0.98532677 4.121588 -3.2436893 0.97337157 0.5431715 4.652508 -1.2379858 1.9349844 4.1358743 -2.4416697 -0.8669615 -1.3756251 -3.9719524 -5.002908 -2.825039 1.387432 -2.388495 -0.18103357 4.5900917 -2.7389224 0.3724321 -0.86771166 2.6414268 0.25109047 2.5296018 -0.23372403 0.28838408 -3.5880268 -3.738817 -1.0339686 -1.229988 -2.1295633 8.046582 8.723089 6.064336 -1.6824677 -5.8681602 1.8021916 5.9032474 1.1133837 -2.5938964 1.168012 0.7762363 9.666808 -7.310468 -2.504527 -2.9443147 -0.9268335 0.103049815 -3.4348292 3.9760833 -1.516963 -1.7606033 -3.7977905 1.6864915 -1.687911 -5.5211124 -6.429025 -1.4103583 4.1438274 -0.29261482 1.355881 -1.8719466 -2.4452097 5.646107 -1.7994722 -1.0060893 -3.0025096 -1.4779122 8.401236 -4.8743963 0.42432278 2.9920778 6.3583493 6.941587 3.4085443 -1.9837245 -8.798854 -0.7897423 6.9022117 -5.3587594 11.48246 5.0779862 1.5542759 4.5788217 4.9800005 0.6825322 -12.042907 6.526727 11.470545 2.7308142 2.8198504 -1.5986135 5.9213114 8.990317 -1.5849737 -2.2710323 0.24558178 6.419329 6.405208 -4.218952 -4.7543335 7.402468 -5.049806 1.4031044 3.6765885 -0.6313623 -8.849097 -0.41464642 -2.6635532 -1.9069942 5.7159224 3.0067503 4.968837 -5.486278 -3.142399 -2.3832445 -11.114253 -2.5918353 1.9484429 -9.03321 10.579613 3.0736058 -2.6037238 -1.3200186 -0.6780421 -2.7828403 7.726666 -3.3603406 2.411968 0.024603158 0.9592583 2.3090944 -0.66138196 2.5946252 4.3158574 -1.2079848 -1.7567223 -0.5638121 6.9695673 -2.8989742 -2.7952156 3.7818947 -1.2791628 0.46848255 9.437937 -0.3129565 0.99226135 -1.7634909 -5.2710876 -1.080734 -1.1991358 -3.1505 -0.6703262 -0.38360104 3.7613456 -3.9444523 0.43762338 3.0005229 -0.3844717 5.98223 3.7477329 -3.8982542 4.0657434 5.3400836 1.4482926 4.258662 3.1571715 6.1756654 7.233939 1.6948521 1.0463412 -1.2638357 -3.9671588 -0.89675343 3.1653929 -8.402411 -7.2288713 -3.7555447 -7.239391 -2.5455153 3.145514 -4.544941 0.91331524 -3.6613026 -2.9780023 4.289072 1.1234808 -2.9592047 0.40342176 2.5293021 0.9026686 2.2290683 1.9250295 -0.6451028 1.6019943 -9.070233 -6.9932523 0.72196615 -1.3506513 -2.1795897 5.6719985 3.2705176 -4.961516 0.49098685 7.316379 3.7996528 6.5213013 -1.4044306 -5.7785363 1.4988059 4.4030714 -8.265431 1.9538682 -7.074103 -3.315691 -2.6264844 -6.025774 4.8311176 -6.650897 -1.5307846 -2.5088096 -0.8029795 2.2633133 3.318022 2.717194 0.25553322 1.0505793 6.1024227 9.628784 -4.6656637 0.44080424 -1.629361 -4.4495635 -2.518398 -5.764432 -2.877509 -2.9905689 2.9137285 2.8327012 -4.705632 0.7228307 -1.6836337 1.034748 -1.8476783 2.4220405 -2.3894331 8.420874 -4.5378437 1.056805 -6.4315634 1.1740214 0.08773235 -0.63521516 2.8781095	Pipemidic acid is a pyridopyrimidine that is 5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid substituted at position 2 by a piperazin-1-yl group and at position 8 by an ethyl group. A synthetic broad-spectrum antibacterial, it is used for treatment of gastrointestinal, biliary, and urinary infections. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a N-arylpiperazine, a pyridopyrimidine and a quinolone antibiotic.
469	-0.4563184 1.9852339 -1.5699592 -2.601177 -0.7042033 -3.8597984 0.30323678 2.6360033 -1.4801264 0.59362257 0.7996323 -4.7174673 -0.08056401 -1.0290716 -1.5026841 -2.0683644 -0.19062728 -0.14437544 -4.769576 2.284677 -2.6449509 -3.2987149 -1.3561418 -3.9959266 -0.94649345 1.7790883 0.6247805 1.3975867 -2.2003596 -3.622838 -0.66623986 -1.2427803 1.7664505 3.7174516 1.7019389 2.8226647 -1.3003151 3.6200128 0.5794604 4.2342296 -1.9576164 0.1652699 -0.47875556 -0.79569745 -4.7951245 1.0077497 -0.8430712 1.4086953 -1.6779364 2.5183206 1.993693 1.1027853 0.4227837 2.6607895 1.8301655 -0.05881584 0.47638902 -0.20605287 0.3520087 -1.6881084 -0.4590304 -3.5863214 2.743962 4.304461 -2.3169954 1.8894022 1.7025201 1.0806657 0.51202285 0.6921643 1.6996548 2.3288424 -2.8041258 0.31590906 -1.7176687 -1.121423 -1.529363 1.1434901 0.30387533 2.4652472 -3.0130403 -2.4490829 -0.39930072 2.537999 1.7689412 -1.9403588 -0.58048874 2.5153823 2.5818825 -0.511697 -0.5848573 0.9782681 0.3862362 1.9781917 -0.20564014 0.74720323 0.4736719 -1.251596 -1.1992304 0.57464814 1.7279184 0.8293442 -2.276955 -2.1263163 -1.8215307 -0.011540897 -1.2406301 0.5215421 -0.30709428 1.478285 -1.1846484 -0.39734507 -3.0424109 -0.41133982 -0.2323851 -0.96026665 1.5963953 2.1433482 1.3710964 3.35971 1.1389878 0.8235901 -3.283447 -0.85993004 0.22729993 -2.199157 3.3826363 3.9693065 -1.2493211 -0.11052342 3.9019468 0.03292182 -2.1471446 1.4401102 3.392432 -0.30374056 -0.354201 0.83023715 7.1504545 -0.40500876 -1.1713496 0.41564655 0.56934524 2.951014 5.016077 -5.598636 -2.7387629 3.1435084 -2.2750463 1.4003935 1.3210039 -0.9733422 -3.8383608 1.1552342 -0.17464572 1.6011456 4.436727 3.1978123 3.7839699 -0.60852396 -4.51246 0.58605015 -1.1148199 -2.4674063 0.67570955 -2.9879277 5.4361234 2.5126626 -1.8724078 0.82407916 0.24822792 2.0950928 1.4753879 0.33144325 -0.55303615 -0.5971913 6.6294117 2.9753153 -3.8089356 -4.632826 2.3987575 -1.93099 -3.934497 0.8078722 3.7360897 2.6415708 -1.9968388 -0.44736266 2.0210972 2.3519416 3.658916 3.8085346 1.1398954 -2.1962197 -1.4864101 1.1465311 1.6292634 2.0970244 1.3412719 -1.4398737 -4.045983 -0.31713462 0.9215003 2.0641897 -0.22852008 -1.6261128 1.8551731 0.3780553 2.1486301 1.695742 0.5699712 1.1386088 0.19251993 -1.6347326 2.6633186 -0.24738067 -3.4106264 -1.0278687 3.8757648 -0.3763783 -1.4859824 2.3748283 -2.9986665 3.0282733 -6.0739007 0.39648157 -2.515235 2.0059564 -3.1902575 2.4092364 0.3251403 2.0680952 -3.0846498 -1.9672949 0.51044744 0.87261736 3.0460658 -0.104497224 -1.4393238 -0.9286526 0.13149695 -0.15208721 -0.46855253 0.36615184 0.67834353 -2.4358819 -0.27559942 -0.97153425 -2.309421 0.5040399 3.7012115 0.80267817 -1.7887019 1.5484421 -0.8654637 0.095074296 3.6443336 -2.9228861 -0.33275053 -0.61542845 0.09886114 -3.539274 -0.14078785 -0.4684488 0.95207524 0.50843453 2.672866 -0.7219238 2.408354 -2.2099574 -2.1640494 0.378194 2.5219057 2.3895636 2.298887 1.4886293 -1.4985856 -0.9482935 -0.83915305 -1.6056538 -3.4457603 -0.27534896 1.1169971 -0.48024726 3.0627396 -1.2415379 0.5384334 0.28318417 2.7480547 0.15475626 5.1229486 -1.616246 2.7770982 -1.5054737 -0.8074641 -3.8277087 1.1527209 -0.0509933 3.26157 2.4137013	2-aminoadipic acid is an alpha-amino acid that is adipic acid bearing a single amino substituent at position 2. An intermediate in the formation of lysine. It has a role as a mammalian metabolite and a Caenorhabditis elegans metabolite. It is an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a 2-aminoadipate(2-).
86289838	0.72174674 3.629638 0.0017103255 -6.4430647 0.6242995 -5.710229 -1.0801554 5.0051937 -4.2739325 2.2707791 2.7691326 -9.244233 -0.678831 -2.035678 -1.6489 -2.764856 -2.1325126 2.7201586 -8.650167 1.0071926 -6.014172 -5.09172 -0.38279653 -11.506319 -2.6422348 5.6611853 1.3711724 7.464682 -4.8759665 -4.8266287 1.0276704 -4.1256146 -1.4740387 5.945707 5.798086 6.2306166 -4.646281 11.262229 -3.3015068 6.7254086 -3.0203114 -6.063529 -1.121223 -1.4528178 -9.134366 -0.25753856 -2.1467292 3.0966716 -0.3917409 7.3258314 5.6638193 3.6355143 4.3878894 4.4132414 3.9577045 -5.1036544 2.7677379 0.19542842 1.1489462 -3.5741587 -1.2432228 -10.682534 3.2976968 10.79715 3.7458646 0.4144289 1.2500213 -0.6228154 1.5208156 -1.1068884 0.5815222 0.6327093 -4.5171967 5.257817 -2.69877 0.017239466 -1.1680874 4.981482 1.6536894 2.7588267 -7.0660005 -2.009907 0.50332195 5.7080283 2.8264472 -3.319587 3.3576467 3.2320795 10.864409 -3.733885 0.7032396 4.0630274 3.6218512 -0.60377514 0.9044073 0.7143432 -0.3204034 -0.57576716 2.255429 5.689817 4.9650536 3.1946576 -5.183107 -2.9295473 -5.569063 3.399825 -1.6175661 3.5524268 1.6916902 7.0679593 -4.5279016 2.756621 -7.270334 -1.0628492 1.1764505 -2.0728226 -1.0691032 4.4790983 4.354366 8.148603 7.8995175 4.232815 -6.947992 -0.4268029 1.4624616 -9.836566 6.3150024 9.9019165 -1.8468332 3.0115874 10.135765 -4.813605 -4.3000126 2.8640208 5.5143657 -3.5860991 2.072516 2.7963362 12.984755 -2.0074468 -6.69039 0.3038445 -0.47363043 5.3252816 9.615421 -13.178809 -3.952272 7.874586 -6.1485567 1.6462352 2.4586885 -1.4934347 -7.379423 3.6801174 -3.404069 2.9070005 6.3004966 9.014046 11.119859 -0.2919987 -8.031442 1.9387553 -3.7315977 -6.875819 5.108385 0.15679854 6.9703465 6.5001507 -3.0455618 5.3775587 1.8277506 7.932504 -0.08883622 0.29655516 -2.658425 -0.8623702 11.780355 5.5916905 -10.721209 -12.335726 1.5944637 -0.20960288 -5.54913 1.55685 6.5036926 4.500562 -3.0900261 1.2283819 5.7541995 8.572855 3.6441634 11.045741 -2.7219934 -1.1902812 -0.6338968 1.6959007 1.7948971 5.6606693 4.2956033 0.54562205 -5.84727 -0.09397658 2.9649026 3.7626092 1.875823 -6.909206 1.1736053 -0.22907019 1.6559222 1.2274331 -0.9175383 -0.37947968 2.9838154 -6.694665 0.0866279 -1.007008 -6.6374006 -1.1793739 7.425555 -3.828777 -3.0021932 4.9028873 -3.2896237 4.7548385 -15.702207 1.2779648 -4.505243 2.5898397 -6.0273647 7.2354245 0.42658696 2.5096824 -4.945757 -4.051071 2.259357 -0.8672378 8.859728 0.6589497 -4.181648 -0.18477696 -1.3086087 -1.8027672 2.6695051 -2.1522968 5.2714677 2.2374995 0.15204753 -2.5443773 -4.5849037 4.4412427 6.340228 0.085864335 -1.5442454 3.5696118 -0.41289306 -2.698014 6.272714 -5.9417844 -4.8634634 -1.6149688 1.3307451 -5.5665627 0.13508555 -2.9926348 4.001273 1.3827322 2.2450993 -5.6757426 6.470506 -3.4895406 -3.336002 -3.1606197 -0.055368066 2.2574396 3.3891454 8.450073 -3.468162 -3.910778 4.27769 -4.2065053 -5.887148 -0.36339426 -0.9625324 -1.2229761 7.7012076 1.9765548 0.019483574 0.59368354 5.6702356 3.2748578 7.00067 1.3217694 6.0254703 -2.700283 0.65274584 -9.235534 3.7127998 -0.37605637 4.491004 5.104436	(R,R)-3,17-dihydroxyoctadecanoic acid is an (omega-1)-hydroxy fatty acid that is (17R)-17-hydroxyoctadecanoic acid ((17R)-17-hydroxystearic acid) in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It derives from a (R)-17-hydroxyoctadecanoic acid.
69221	-0.16990912 1.2519822 -0.107762665 -1.0464374 0.100639746 -2.2365286 -1.2005244 -0.09934789 -0.5238223 0.45661896 0.9189836 -1.3531996 0.1132473 0.16816112 -0.9283101 -0.4038956 1.348271 -0.11420359 -2.7040806 1.7438456 -0.13767526 -0.9549279 -0.18771249 -1.2262543 -0.69219685 -0.39691362 -0.39715648 1.4276489 -0.4995773 -1.321639 0.3932263 -0.77608967 0.057628095 2.0442743 1.2869132 1.0426946 -1.4655079 1.9563062 0.8778402 1.4096146 -0.3902621 0.7378135 -0.39911208 -0.661659 -1.3932319 -0.88418597 -0.3009966 0.43890208 0.116828576 1.8029509 0.7183996 -0.15765214 0.3408059 1.0653543 0.17062458 0.2725472 1.362066 -0.99456203 -0.9139163 -1.6360962 -1.0494083 -0.694082 1.0743413 1.8546593 -1.2393522 0.15509138 0.628767 0.93129957 0.63976264 0.9270732 0.112478405 1.4406215 -1.7498016 0.36506295 -0.54082716 -0.56378365 -1.971376 1.7945385 0.49636695 2.3922217 -1.8465892 -1.1253996 -1.2443445 1.7530868 1.5345982 -0.53281474 -0.52116764 0.44973645 2.1980436 -0.49965918 -0.9153977 0.7061197 -0.021932453 1.6446153 -0.3192733 0.46422893 0.69090813 -0.43669188 0.87164336 -0.08586021 0.87333715 -0.623066 -0.90729666 -0.9003184 -0.69042104 0.15734765 0.2709667 -2.0750744 -0.008192886 1.9774079 -1.0395098 -0.81198436 -1.7911017 0.17580776 0.9983671 -0.23616745 0.72079253 0.5524829 0.29647335 0.30779332 1.2986046 -0.044036556 -1.1202738 -0.19123597 0.81566167 -2.5472586 2.3077128 0.9787134 0.24159351 1.4943737 1.9562343 -0.29490393 -1.2307434 2.4937115 1.6310567 0.41764915 -0.3437376 1.3335025 2.9441502 1.5409893 -0.859046 -0.44829187 -1.0934345 0.17320022 2.2579002 -2.555553 -1.5129583 2.4087653 -1.9912839 0.9262698 1.0323181 0.80175376 -0.9142014 0.7314689 -0.69965035 1.2201046 2.2467444 1.4473771 2.4102418 -1.2114561 -2.8363488 -0.31970266 -1.2038714 -1.3815937 0.6545541 -1.3887777 3.2817657 2.059239 -1.8260341 0.6486849 0.92909145 1.4446287 0.6258081 0.5294097 0.5214351 -0.79409397 2.5237937 2.0554967 -1.7947426 -2.0650997 1.3521382 -0.41614312 -0.83240706 -0.05651615 1.7592609 0.35371217 -1.2407242 0.47729343 0.80698454 0.93818045 1.5983441 1.1746324 1.0284915 -1.0075567 -0.6274294 0.044511825 1.5626519 0.8545697 0.6467001 -0.13520573 -1.523162 -0.36409467 0.95557034 1.5017624 0.17374645 0.074531846 0.7121867 1.4825485 0.45458877 1.7012964 -0.5578797 0.051384322 -0.11129629 -1.2512611 0.50356334 0.7907096 -1.4734477 -0.3623155 0.9045334 0.5644811 0.42174205 0.6755227 -0.94787216 1.499263 -2.627154 -0.18681604 -0.4964227 0.6076379 -1.2862424 0.037950717 0.9465493 1.3875358 -1.8344201 -1.2781461 0.47260895 1.8733485 1.7639225 -0.18490124 -0.9405306 -0.22810169 0.3560571 1.0257722 0.01585047 0.24947612 -0.103960514 -1.2793626 0.43164408 0.111439034 -0.5914425 0.091687396 1.0895066 -0.07876411 -0.72381264 -0.87472224 0.6101301 0.24024251 0.5310412 -1.6858399 0.5409193 -0.60639584 0.009384856 -1.5238736 -0.10987449 -0.05731377 1.5147767 -0.38233072 0.44589478 0.5180083 0.7883043 -0.40658566 -0.98746026 0.22180575 1.5199535 0.98315203 1.3817106 0.24597202 -0.43133473 -0.935432 0.3085716 0.16084832 -2.0564532 -0.69979376 -1.0952868 0.13164228 1.3753486 -0.5260414 1.4811203 -0.12410243 0.7547637 -1.266417 2.7497952 -0.49457237 2.272062 -0.79882234 0.0891199 -2.270736 0.040693402 -0.32996058 0.38730854 2.2214382	Methyl glycinate is a glycinyl ester obtained by the formal condensation of the carboxy group of glycine with methanol. It has a role as a metabolite.
5462653	0.113793515 2.1988509 -1.0835083 -0.2816163 1.649473 -4.9717393 -6.9122562 1.3027277 -1.8934078 3.3717213 2.2058287 -3.751358 1.8174849 -1.7021525 -3.779104 -1.6787149 4.3513103 1.7502763 -11.379209 3.4071705 1.4757028 -1.2511123 -3.2725873 -8.547035 -2.3415005 2.1803982 0.19158974 6.6726193 -3.6555758 -6.5500283 0.116939664 -1.1373447 0.2314253 5.6947966 6.582102 0.59192497 -1.4263681 5.7712507 2.4157143 0.9602962 -0.754648 -1.632629 -1.9257224 -0.47727203 -7.326013 0.1819408 -1.0572029 1.8021123 -1.874203 0.64369357 3.2188823 2.0955336 0.33310318 4.0876083 -2.9485245 -1.5952866 2.1749837 0.9850776 0.8071234 -6.1701403 -2.604705 -1.8766171 4.1006055 6.382766 -1.8605113 1.9561961 2.3283172 1.183243 0.6596664 2.088029 3.9855442 4.5325356 -6.5807753 -0.6155277 -6.432299 -0.4731895 -5.2269197 2.6866894 4.4865804 7.5142717 -3.362671 -1.9793851 -2.9358144 10.620682 -0.8137752 -3.5035086 -1.907295 1.3643452 6.490926 0.08623694 -2.1637678 -1.8761643 -1.4468746 2.445307 -1.823287 -1.4520535 0.3847171 -4.0691056 -1.2655766 4.8789244 4.902365 2.3997757 -1.6545366 -0.44794804 -2.7634304 2.3785193 2.1642256 0.5544823 -0.053606555 4.6289015 -1.5099282 -0.6044797 -5.419242 -5.3558245 3.8867774 -2.2525783 -1.1532793 5.2726126 1.9353266 5.7823715 4.42311 -2.639832 -1.1973176 -0.6259332 1.5513613 -4.804811 7.263795 4.698116 -1.3560357 3.8153133 3.1927786 -4.9428463 -3.5705917 3.68331 5.303597 -1.14153 -0.5057378 -0.7747903 8.880508 3.7354848 -0.28298992 1.3981512 5.284829 2.7689078 5.8819017 -8.540853 -8.580771 8.699403 -7.274666 0.69652 0.9392744 -0.9281078 -0.3447083 2.360318 0.9009676 3.0056043 2.9935455 5.5616317 5.0386205 -0.28437257 -4.557415 0.894784 -0.25755143 -1.6075094 2.4466023 -3.7426603 7.667849 5.471371 -0.12947726 -0.86544204 -1.6863025 4.6051855 3.4722352 -3.2444763 1.0017086 -2.390993 9.141149 1.0443728 -8.039844 -6.3906436 2.7478516 -2.4660048 -2.5575774 -3.0998635 5.7809916 3.4636378 -3.7082086 -1.3248506 2.1857603 2.0562522 9.862718 4.511082 -1.1027234 -1.9201198 -2.054515 2.944551 2.8325825 3.0301533 6.1321135 -1.1812692 -1.80526 -1.1444402 2.6982005 1.5689721 -0.12196681 -3.3304803 0.17370294 -1.2224795 2.1174679 -1.8774208 -2.0916476 4.856136 2.3451457 -3.2207158 5.551856 2.0240793 -3.4165359 -0.80570805 3.70764 0.63791883 1.3578641 3.2915397 -3.3282256 2.5757914 -6.4375486 2.4966743 -5.3198414 0.5684247 -0.9296309 4.480212 -1.1606325 5.1517215 -4.6325793 -0.0012657344 -1.4073133 1.7311192 3.2631576 -0.5923452 -4.009999 -1.7967271 1.423677 -2.4208262 0.49923813 0.8208765 1.6780522 -1.480944 1.258484 -1.2860086 -3.3631542 2.972593 4.199412 1.6103443 1.8074481 2.6756546 0.05432667 -1.4489057 5.5310493 -9.309505 1.1677418 -3.9295993 0.40032485 -3.460874 -2.6838868 -5.13471 2.9701357 -1.0173784 8.855057 1.4678166 3.816453 -3.8256829 -1.6434426 0.5758587 3.8902497 7.771727 4.703724 3.5393047 -1.2248799 2.3331103 -2.0517793 -1.2100383 -5.2447524 -3.407633 -3.9332662 -2.4419377 2.9404097 -0.12580334 0.76845086 -1.4771997 1.6810316 1.4258759 6.577349 0.5620421 4.77717 -1.2842442 0.74467087 -6.5331516 -0.21088293 2.47551 5.026543 5.4704175	Beta-aminopropionitrile hemifumarate is a fumarate salt prepared from beta-aminopropionitrile by reaction of one molecule of fumaric acid for every two molecules of beta-aminopropionitrile. It has a role as an antineoplastic agent, an antirheumatic drug, a collagen cross-linking inhibitor and a plant metabolite. It contains a beta-ammoniopropionitrile.
24779326	6.604778 9.063746 4.4684057 -13.349515 9.499293 -9.519363 -4.5577245 11.873701 -9.913019 6.421553 14.414581 -16.796646 2.4299188 -2.1966648 -2.9259877 -9.717044 -5.6350255 11.445767 -21.829374 -0.72591126 -11.879382 -9.277228 -0.47564042 -24.665873 -8.345487 16.726994 -1.4746411 19.496515 -12.753177 -12.56335 1.4264811 -10.114376 -3.3245614 11.154815 14.969394 12.549383 -10.308702 32.792393 -4.668118 12.887268 -7.563855 -18.011595 -3.957541 -6.94125 -22.49352 0.44301385 -1.3207169 3.7926164 -0.38994026 10.032056 17.200222 4.7655177 13.372729 8.031103 12.820926 -17.10806 3.1828616 -4.0403686 -1.847522 -8.613729 -3.270655 -22.528698 4.490122 25.557423 12.742019 2.4658434 -0.8431381 -5.310567 9.221428 -5.075614 -1.8474138 -2.3416517 -10.208126 14.328254 -2.972646 3.607646 -6.024851 12.249151 2.7809994 5.2738495 -13.223515 -3.3932693 0.017050669 11.86504 2.7080388 -0.59887266 10.801626 8.524955 27.123323 -10.903054 2.4441006 12.995893 13.346884 -4.533506 -1.9551581 -0.60001814 7.7772226 -1.689919 14.080117 17.038961 12.849328 11.223126 -8.294192 -1.0029856 -21.889624 9.497103 5.5236187 -1.7756603 9.074567 23.335945 -12.838477 10.2042055 -19.14483 -2.5360332 7.5266705 4.092928 -3.9048462 6.118543 12.317045 18.11889 26.273167 6.2615957 -18.422958 -0.56177837 8.391725 -37.36797 19.749115 24.963062 4.3578863 16.142315 23.904318 -16.33463 -9.567612 10.583883 14.925118 -1.869326 11.496742 6.564907 28.859612 0.16053547 -14.97248 3.56155 0.30867314 8.821274 26.011381 -30.653057 -7.742487 26.568556 -18.378103 3.1127245 9.5976305 1.519372 -16.44502 4.4929633 -12.859653 10.686055 11.569539 24.37552 32.30301 -1.6964924 -18.858593 6.5726643 -15.4471855 -15.8547 18.617212 0.6542459 11.908216 20.797321 -10.711758 16.915775 14.054798 21.450209 -2.1474285 1.761797 -5.2443957 -2.8343947 33.24482 9.658738 -23.723309 -27.65072 2.3705842 4.6297364 -10.345611 -2.643234 14.883753 9.787325 -5.9272265 3.367277 9.900993 17.185337 7.768764 29.126217 -5.9406214 -2.089145 -1.9179554 1.0335249 0.28885704 14.5200815 8.730834 3.9700906 -17.581688 -3.3487003 7.1387844 7.31628 7.3903956 -12.8040695 1.2166457 -0.015825957 0.8738099 4.122759 -11.264607 -4.3975015 8.524409 -18.216942 -3.531221 0.26346493 -13.357913 1.0437697 21.35117 -6.570428 -7.295933 11.669482 -11.322276 7.8343935 -36.949184 0.68344426 -11.331858 -0.902106 -10.591877 13.892197 2.8451493 7.280487 -11.926816 -11.730455 3.6943119 1.5693227 25.397335 0.27885017 -10.449421 2.9533453 -0.53064334 -4.838425 8.421562 -7.789127 8.96459 6.5198245 5.5223894 -4.490781 -5.988286 14.881195 9.105261 0.5389212 0.63597566 2.1786773 2.5337834 -4.1430044 10.294141 -17.353128 -13.601131 -9.741393 5.480849 -11.26527 -0.115153074 -11.6439 18.09871 -1.5793885 0.62630445 -14.346682 15.049032 -7.135543 -11.710866 -6.5050316 6.808456 3.2068417 5.749838 24.585123 -8.24348 -13.602238 15.103218 -8.736806 -6.4253035 -6.4469633 -9.845854 -5.1767864 18.19272 7.5200834 6.2762957 -3.8146107 11.188323 8.839286 17.996704 7.293411 12.979881 -2.6995037 11.905122 -16.707026 6.021125 3.3806226 9.058449 12.776326	1-octadecyl-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-36:0 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and octadecanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-36:0. It derives from an octadecanoic acid.
9595287	-1.8829966 -0.27011788 -2.3932946 -1.0434338 -1.2527158 -1.2179198 0.0027849376 0.2756749 -3.0075202 3.4612215 3.3112814 -2.7387395 2.7629783 -1.3219607 2.4757173 -1.7953957 0.98942393 -3.00518 -6.829604 4.649354 -2.2215016 -2.6585524 -2.6186519 -3.5397146 -2.3028831 0.31717926 0.8716176 3.3515065 -1.9022226 -8.329665 -0.020422712 -0.5645542 -1.7571733 7.3957014 3.4395988 2.568534 -2.87854 5.098175 2.219681 1.8832121 -0.7788701 2.6460638 -0.7801406 1.0958886 -1.5242229 -1.2169968 2.339836 -2.780738 -0.9908123 2.8836493 4.414264 -2.7039874 3.2825792 2.191462 5.0385814 0.75305897 1.1280982 0.793294 -1.4468521 -0.8086246 -0.7489804 -1.3543131 2.8131044 6.3282948 -4.9283834 2.703745 0.85427105 -0.8975004 -0.7501288 1.2960454 0.17687827 2.038157 -6.5029273 0.96293235 -2.7768142 -0.42120814 -4.492403 -1.9512419 2.429711 4.4984574 -3.4364364 -0.3410512 -1.7358114 4.8655634 2.3579576 -2.0596673 0.17837434 1.2281924 1.9831601 1.2442961 -2.7331042 2.4729142 -1.1976466 4.700871 -0.28038788 0.26011854 1.8418238 -2.5151033 2.5284638 -0.31898123 0.910952 -0.77342933 -0.4806791 -0.426464 -0.5289767 -0.18398613 -0.49299908 -2.8634768 -2.046705 3.8942199 -3.4450917 -0.93730956 -6.0961895 -0.85423684 -0.76386946 -0.39375395 1.3158097 4.0826507 -1.0475367 1.6201203 0.95845115 -0.631652 0.85977757 -1.0346632 2.6240215 -4.454201 7.0378466 2.7658453 0.42975932 3.8466733 4.6527405 -1.0736905 -5.7421727 7.2128086 -0.028287679 -1.2443104 -0.75341725 -0.96082425 4.623023 1.3217185 -2.3718896 -0.81142753 -1.5945101 0.65178764 4.2196894 -3.4038494 -0.6116903 2.6300716 -3.6698365 0.7996426 -0.60568905 -1.1697011 -2.38291 2.4540236 1.4562835 -2.848884 0.15531796 0.11340968 3.5398982 -2.7515416 -5.9519486 -0.099976555 -4.6605906 -0.012061341 1.2592635 -2.7732506 6.0597744 7.4129505 -3.65822 0.27524975 0.81615996 2.1521688 2.0405893 3.4809306 0.99540204 -2.2952802 5.4304533 5.0985346 -4.037338 -3.6310697 2.3039806 0.017902445 -0.13462116 1.8294073 1.272335 0.20039779 -5.053371 2.3522246 -0.7437123 1.0302293 4.3874683 1.1898118 1.3512186 -1.0667292 0.4765674 -1.1392268 1.6366136 0.5941351 2.2383358 0.5764015 -1.390297 -2.6817894 1.7013962 2.5248048 -1.9674537 -1.3362615 1.6415044 2.1768444 1.2660728 1.9757397 -1.0865874 1.8008139 3.4034066 0.22405146 4.0890183 4.0384965 -3.35115 2.9661915 0.16888541 1.3831289 -0.2897001 -0.6826738 -2.085242 0.33489144 -5.0568953 1.2245444 2.6351635 0.23176008 -1.9716586 1.7974644 1.567003 2.982557 -3.7120702 -1.773765 0.9463496 4.14338 -1.5791963 -1.43913 -1.5201637 -0.00083750486 2.9332054 1.4834635 2.6540408 -1.914964 -3.22663 -1.9282804 2.5801992 -0.7637614 -2.8928876 1.3136083 1.8233246 0.5061846 2.4532442 1.5490214 -1.6789688 0.9793635 2.228756 -2.901323 1.1608154 -0.9453397 1.9166301 -0.87178934 -3.845404 -3.1856337 -1.1152186 1.3421768 1.7743479 1.9373769 4.3810024 2.3811653 -1.4575001 -2.6279004 3.2855346 4.9213247 3.3336234 -6.8400702 -0.42236257 1.9429402 0.54946077 -2.2154107 -5.650502 -1.9893389 -2.176946 2.498487 2.7082334 -0.6558204 3.7242706 0.6319686 1.5570968 1.0416973 5.866929 -1.642086 2.6689692 -2.8189983 -0.6258989 -4.322608 0.41798878 3.7272918 3.7904308 0.69399536	Oxamyl is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide, an antinematodal drug and an agrochemical. It derives from a methylcarbamic acid.
15120074	3.9966772 8.53385 -5.1034145 -1.0192626 -6.0871005 -5.217579 -10.058463 0.28980833 2.1963472 5.255327 5.7817383 -5.629454 -0.24000017 14.343327 -0.279754 -0.6781691 10.940874 1.4212084 -8.397665 4.652865 -1.8891058 -6.1791906 -10.312777 -1.593787 -7.0482125 -3.6992352 -0.5628351 13.376372 0.05859487 -3.2695377 2.6681254 -3.8307495 -0.20533833 5.187379 8.651368 -0.16297522 1.8484651 3.7098424 -2.6121783 -2.9323218 -2.7578816 3.0436203 8.930703 -2.3240688 -1.3509544 -7.506851 2.1402106 -4.581714 -0.33722737 0.12761524 9.379517 -4.3684936 4.5695815 2.8296964 -0.74250627 3.9816341 -2.5942323 0.7347427 -1.6950078 -0.5773194 5.677803 -4.5542717 -6.0782433 11.054651 -1.3001047 0.17251654 4.852834 3.332599 2.6835208 0.73058534 -0.7956592 -0.5028373 -1.400719 -1.3238493 3.9970367 -2.9327576 -4.6840367 13.0976095 7.7654657 6.73891 -3.6619792 -3.7775815 3.7879107 9.248181 1.617995 -7.0177326 4.003912 -5.304759 14.484804 -7.764813 -1.2568568 -0.058386523 -1.5621896 0.17162806 -8.489983 3.5937154 0.86525524 0.5566697 -3.0496175 -1.823112 2.6960406 -9.456996 -9.962691 -1.7657869 4.0217957 5.3081956 -1.9272819 -6.395254 -2.2230299 4.958329 -3.2091973 0.65198225 -0.4824006 -1.9528679 8.423741 -3.827748 -4.1502337 -1.3139926 8.827514 5.8108454 0.63231987 0.26410893 -2.9448178 -1.2284627 6.4850254 -11.56194 9.854697 4.459048 -1.4000863 8.245836 2.5390558 -0.0651519 -10.942059 2.6881995 13.620426 2.9105818 5.158219 3.8587878 6.4495378 8.126896 -0.1671891 -1.6054481 0.5929375 4.9928126 3.8265462 -5.0158362 -4.048191 6.4284077 -6.1765513 -3.0295672 -1.3370795 -1.8030076 -10.858469 3.2082913 3.88139 -2.6504145 4.2389894 4.769341 4.2723656 -4.236925 -6.600536 3.538172 -4.9784784 -5.150992 -4.4839234 -2.582712 11.337927 4.1630807 -6.283693 -4.3305774 -1.2366302 4.43313 4.827252 -0.18732594 -2.4573128 -1.8818496 1.1896992 6.440916 -0.028355733 6.035985 -0.63422215 4.0202465 -8.17176 -4.059333 3.504394 -2.336465 -6.7503786 3.6409795 3.6921325 1.9058515 7.838564 3.6783178 3.0700989 -2.1434896 -0.5409861 1.5524452 7.833129 -1.9908493 2.6775405 5.2249274 2.1552625 -3.6356254 1.790424 7.3431854 3.7798293 3.2509909 4.39349 -5.5189905 4.3143296 4.3610787 3.5911965 -0.16509125 -0.044784807 -6.2263227 1.7775139 2.3093622 1.9670279 -5.743572 -1.8791753 1.8446801 5.165319 -5.226989 -2.9706001 -0.836954 -3.551614 -5.16225 -0.25836596 -3.6467955 0.07931499 1.6142225 1.9306941 0.11297564 8.721714 -3.4356034 4.568556 3.3813376 0.7261109 0.41887784 -2.1145606 -7.1426764 -3.5295854 -7.026477 -8.464198 0.7622491 -2.8847675 -4.1828995 2.3988297 3.9170048 -5.253266 -5.3335137 6.8732715 6.065289 0.33657822 1.2990015 -0.2116469 4.1357784 6.1544085 -3.9141448 -0.8046702 -3.9516294 -3.796632 -2.6511724 -4.918971 -1.1948682 -8.763838 -2.642851 -0.7254746 -0.33520624 3.1858408 1.0768538 -0.9658075 -2.5439627 -1.1208594 9.224705 4.8507524 -4.172399 -0.16846384 4.240986 -4.3269477 -5.301269 -16.395102 -0.99127203 -5.25616 5.022369 1.3073069 -5.403811 -8.264961 -0.94868135 5.8345456 1.3748072 2.6967478 1.0646223 12.603099 0.77948076 1.467766 -10.741284 3.6841812 -4.15326 -0.9107161 8.078531	Acetylseneciphylline is a pyrrolizine alkaloid that is seneciphylline in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a pyrrolizine alkaloid and an acetate ester. It derives from a seneciphylline.
46879407	3.7913973 3.7137465 0.64853126 -3.6177783 -2.2134292 -2.9779902 -3.6729703 0.77138054 -5.08814 5.3729053 6.277862 -7.463301 1.2041202 2.4855459 0.20503442 -3.97125 4.3287106 0.6128828 -8.973332 3.2009184 -3.5434408 -5.472125 -3.6133573 -5.175887 -4.3805647 4.3323345 0.8023738 8.785664 -2.3631332 -6.9032087 1.4574674 -5.4189796 -3.6151006 6.632186 9.689511 1.9730221 -2.7228653 8.354229 -0.4394147 2.3219254 -3.2178776 -2.442857 2.4655504 -2.4040496 -5.9441843 -0.96871954 -1.5737851 1.5933169 -0.19119035 6.383628 5.0839925 -0.29754215 4.632557 5.2128353 2.120315 -0.29923853 -0.53466964 1.0539305 -2.3270595 -3.1551063 1.5189124 -7.9709415 0.19475403 12.662021 2.0815127 -1.881164 3.6148796 0.6406205 3.1817663 -3.9620135 -1.6264459 -1.3240849 -5.0149846 0.37244317 2.6367779 -0.11352825 -2.7296 7.7524037 1.7573051 1.8365997 -2.6810322 -0.045160532 0.44442987 8.813267 2.3150098 -2.352763 1.7505989 -2.3303201 9.475949 -5.1645875 3.6484392 3.9166627 2.8423398 -2.3880384 -1.3828349 3.7865577 -0.19795606 1.9332036 1.1466104 -0.67506784 2.7529454 -1.6022012 -6.2635946 -0.45678902 -1.1561955 5.3702126 -0.41517305 -1.3679421 -1.2460978 7.922833 -4.568885 0.20115751 -6.660602 -3.297132 3.0267704 -0.15606299 -2.3242571 3.7329597 5.5470085 7.627296 6.670799 2.3741171 -3.3787463 1.2600108 6.5698357 -13.016992 8.320731 8.127546 -1.6618259 6.166637 7.699835 -3.3433232 -7.20455 5.6562896 8.324061 -0.54899424 5.3151116 3.36203 11.655328 4.002249 -2.6675675 -0.53138065 0.49746564 4.382999 6.534287 -8.844984 -3.5261035 7.2887588 -5.255394 0.8763764 -2.1331763 -0.40469122 -10.459574 1.8537071 -0.67792225 -0.94173306 4.692029 7.9916806 10.593089 -3.5672781 -9.580831 2.3711 -4.0945673 -5.2259946 2.9312506 -0.6919693 8.459997 7.333874 -7.690461 2.4731169 1.0089248 8.906543 0.13313708 2.1159217 -3.2855234 -0.16271998 8.360334 7.2183204 -4.436848 -4.5713406 -0.88057595 2.7565415 -6.3411193 0.73121077 6.877637 1.2410719 -4.5507045 0.7633634 3.8611374 5.303328 2.9577851 7.4887724 -1.2143571 -0.92111886 3.0996428 2.2254708 6.0528083 2.8960824 3.9165258 2.3214965 0.034127414 0.32655686 1.7296046 5.9409475 1.494775 -2.542212 2.2565916 -2.6056333 0.67877686 2.1716921 -0.8124748 -0.28888556 3.4116359 -8.366517 3.807098 0.51279455 -1.8173364 -4.7545815 2.211774 -1.2248032 -0.29771167 0.7822997 -4.01389 5.0576873 -10.967641 -0.061478704 -5.8428497 0.6448726 -3.0397732 3.9943616 3.3651285 -0.6542097 0.52304083 -3.9640162 3.320341 1.412804 7.623523 -0.567798 -6.028086 -5.045295 -1.6848611 -0.5668982 -0.15669566 0.5116236 0.041043684 -1.0621835 0.5503959 -1.0212622 -5.7156267 0.44822618 7.3502975 1.6732539 -2.3751943 1.7679158 3.7401175 -0.7832761 5.6342134 -2.077231 -5.922832 -4.8815475 0.8534425 -2.8334293 -4.2328024 -2.4763074 1.5030903 0.5929373 3.074676 -3.4879155 7.4431458 -1.7042913 -1.7527175 -3.815088 0.77770126 0.8909359 4.1232095 3.9291356 -1.1114614 1.3132228 2.8565288 -3.5986435 -5.701172 1.3155792 -0.29332954 3.9602969 5.765521 0.5687705 -2.9119418 -2.6674736 7.497245 3.0966585 5.74584 -0.18350217 9.3780155 -2.3508825 0.9660135 -7.7008395 2.1684918 -1.2100371 1.0192348 5.2342005	Plakortide F free acid is a marine-derived polyketide endoperoxide that exhibits strong inhibitory activity against the opportunistic fungal pathogens Candida albicans, Cryptococcus neoformans and Aspergillus fumigatus. It has a role as an antifungal agent and a marine metabolite. It is a monocarboxylic acid, an organic peroxide, a member of dioxanes and a polyketide.
89871	-0.22872478 -0.31494346 0.09504539 0.5993947 -0.48226243 -0.10393503 1.0183054 0.2064434 -0.44083595 0.77497995 0.6444127 -0.40993434 0.5102976 -0.44269186 0.10390122 -0.6504864 -0.53714335 -0.27898073 -0.2405689 1.1022015 -1.0399857 0.20950572 -1.1579292 -0.3153585 -0.29532808 0.45644653 -0.24811953 -0.30212414 0.4558304 -0.6912977 -0.34484938 -0.18702115 -0.093987286 0.77784646 0.44766328 -0.2035867 0.10645921 0.3179741 0.35795233 0.1550554 0.021889448 -0.016665407 -0.7988284 0.08371328 -0.26157483 0.35472238 -0.017919004 0.20232873 -0.68540007 -0.27567163 0.54218876 -0.24009009 -0.12938653 0.48851672 0.55695426 -0.121384904 -0.10381443 -0.14796132 -0.05176844 0.10462657 0.3608245 0.24550705 0.5256071 0.50810957 -0.37873977 0.50100034 -0.09449589 0.0023756474 -0.112143606 -0.24631414 -0.14135313 0.32989088 -1.3872805 -0.48042777 -0.16610608 0.0063144565 -0.48968065 -0.35864124 0.24299808 0.034906518 0.41719908 -0.045831818 -0.29717118 0.75623643 0.07436702 -0.12560585 0.54044455 0.29533494 -0.1745172 0.3583467 0.04980719 0.4075336 -0.19504963 0.15136132 -0.54513204 0.25223148 0.46424368 -0.6361612 0.54000825 0.012275118 0.49432972 0.52245784 0.075394675 0.3168137 -0.1630095 -0.4626186 0.7178008 0.5475769 -0.2219964 0.84634197 0.3334642 0.04996571 -0.7356467 -0.07411159 -0.5923739 0.49998885 0.40547377 -0.18259943 -0.0504393 0.17939474 0.2525761 -0.31955507 -0.43351358 0.14194521 -0.1855555 -0.27602333 0.4212966 0.031760246 0.59101504 0.6259219 0.85616213 -0.6782086 -0.926654 0.39855054 0.21886235 -0.5623647 0.47217733 -0.37148556 0.79683316 -0.048922088 -0.37747437 0.37568742 0.74252033 0.23424278 0.5914156 -0.055929124 -0.5223057 0.62225616 -0.11380901 0.26672977 -0.15586704 0.06841991 -1.0672264 0.1259312 -0.24595904 -0.4680364 0.6013408 -0.06257321 0.24648775 -0.36538458 0.38405564 -0.48335683 -0.7924987 0.38472152 0.4806796 -0.5592595 0.3869505 0.7083696 -0.42606366 0.19366708 0.17320165 -0.3495984 0.04177345 0.04955659 0.16522516 0.026473042 1.0825139 0.24036737 0.3891374 0.16740902 -0.004483402 -0.14807527 0.5608411 0.11159615 0.38539162 -0.35197198 -0.5832392 0.36690578 0.22300705 -0.24397346 0.8531881 0.7641098 -0.31464607 -0.08461581 -0.2540487 0.49205726 0.8704627 0.37258887 0.40322047 0.2937249 0.034450836 -0.34214 1.0105886 0.7895181 -0.0050923266 -0.4707302 0.046807997 -0.3297531 -0.372907 0.24884726 -0.022645667 0.61616683 0.7231406 0.4079746 1.2956955 0.32755217 -0.389286 0.48957464 0.33955258 0.26727515 0.30583364 -0.60655296 0.03988209 0.24560311 -1.3808708 -0.396416 -0.6293613 -0.10990304 -0.036108404 0.25134885 0.065055266 0.33684793 -0.48663604 0.07428024 0.43177086 0.014637217 0.13271274 -0.030899942 -0.15905192 0.14185017 0.75973517 -0.53712755 -0.14012627 -0.38210818 -0.3837093 -0.34212887 0.20942055 -0.40861934 -0.6848827 -0.10948847 0.38974357 0.21275021 0.90497583 1.1998092 0.31193835 0.5564021 -0.11885983 -0.89461756 -0.1788401 0.1845091 -0.21822698 0.041829012 -0.29572168 -0.35384482 0.051125653 -0.11435701 0.70316106 -0.13914424 0.8478633 -0.09702398 -0.45061874 0.344608 0.9980155 -0.30175856 -0.05048515 -0.39858532 0.46715188 0.21716885 -0.07823363 -0.49290457 0.5910462 -0.34460974 -0.8158983 -0.29668263 0.9644624 -0.44195184 -0.16814306 0.14978248 -0.26149178 0.079058275 0.5491631 -0.69435763 0.1170041 -0.7057394 -0.059625983 -0.38659248 -0.34056854 0.29116613 0.6822159 0.16105004	Disulfanide is a sulfur hydride. It is a conjugate base of a disulfane. It is a conjugate acid of a disulfide(2-).
12004512	3.8656628 6.7305636 -2.6415286 -2.2525299 -5.8976293 -6.458094 -7.670343 0.9549342 3.2968214 10.881481 10.428433 -6.9987664 -3.2812488 11.477844 5.1265025 -4.1213584 15.234433 -2.2173843 -15.651297 3.081916 -2.247181 -17.704277 -8.845432 1.964628 -7.225187 1.6927886 0.0029923022 15.992362 -0.5943937 -9.846736 2.0579686 -1.5096271 -1.1705575 7.393999 10.286397 0.6318463 0.10959034 6.8344893 -4.953125 -3.4278204 -4.6761794 8.565725 13.7389765 -9.990344 -2.8831556 -7.601472 2.1343853 -1.4431715 -1.2797499 7.161787 9.770173 -6.023648 10.137188 2.3989184 2.7319238 9.721997 -5.820435 3.1284883 -3.9531693 -1.1442943 11.002106 -7.1166205 -4.6639686 13.763264 -4.7985477 -3.156984 8.337982 6.109762 4.342586 -2.6601217 -8.44044 1.0949349 -10.354794 0.9622087 5.372 -3.6211116 -4.5675526 14.48249 5.555725 8.325083 -0.9197756 -2.9553404 0.9042936 7.5376296 1.405242 -5.655664 3.9206784 -6.1916413 12.920084 -4.5257597 3.274797 -3.3366911 -2.6356668 1.0072888 -2.3698826 5.941262 3.5169814 7.0430765 -5.63835 -6.7791867 -1.6842612 -13.715287 -9.379848 -0.32097912 10.141823 7.7802415 -3.292165 -14.019664 -1.7951035 7.2577763 -9.687663 3.0402253 -1.0067772 -4.0843453 12.68222 -5.583 0.69123787 -2.7290237 5.7719464 11.269976 3.6685443 1.282942 -4.7638097 -3.0725875 13.299708 -16.981184 12.445612 4.062436 -2.6217237 12.415226 3.6003714 2.1985433 -9.624581 6.3461413 14.142508 5.9757605 3.399465 1.8677285 8.447129 12.828634 -4.7559876 -3.4250927 -1.1415381 5.757232 7.8507357 -9.358972 -6.7080235 5.1627674 -9.481197 -4.262044 -0.05725056 -3.9610157 -14.302088 3.019883 4.131731 -2.9841375 7.186169 4.448378 8.3614025 -9.460566 -5.8633623 3.32999 -4.8313355 -6.781678 -6.4482913 1.7527115 16.102827 7.0857277 -15.382031 -7.508895 3.2184083 9.228826 3.5911205 1.1023101 -3.7602465 -6.2509675 0.6386906 8.690367 -3.0636995 3.736393 -2.5957057 3.9065247 -13.405682 -2.7577853 3.4389622 0.4267852 -10.66206 5.345942 3.055807 0.5379524 7.63966 1.5691514 2.8324041 -2.6653433 5.510929 -2.0872066 13.451943 -0.02857473 0.41194427 4.664106 -0.4589681 -4.727332 3.348609 13.85167 2.4646523 4.626792 7.854731 -1.3475521 6.3490844 6.7541165 0.16412188 1.6533424 -4.375102 -12.086173 4.0273747 2.314625 -0.16523197 0.112086855 0.7912679 1.9668717 5.907801 -11.659805 -7.841386 -0.5084646 -2.7269056 -8.210534 1.6371266 2.1735804 4.3380036 5.102982 3.3649797 6.4950686 5.513871 -4.2258587 -1.7819792 1.715693 3.5796788 -0.004065115 -4.2891426 -13.275014 -3.6157076 0.49556738 -10.649458 3.2335355 -5.6518335 -5.4655538 -0.15109314 4.9168596 -7.2462096 -7.2404594 4.064195 4.519774 -4.628015 -0.55613935 -1.5331198 9.2822695 5.1602583 -4.7704144 1.0760499 -1.6061544 -8.442587 -0.5451517 -4.5613494 3.3799605 -7.2805185 -5.20674 -1.8109511 -0.63174546 3.6089728 -0.50685406 2.9288564 -5.2777014 -2.3713975 11.910032 11.832599 -2.1859746 -0.83939093 6.3925786 -1.3335211 -2.9637265 -16.528482 -5.450168 -2.1929977 7.5118437 3.084839 -7.3680897 -10.2503195 0.39150995 14.360286 4.5089765 5.6405625 -1.820864 19.681059 4.358925 -4.102172 -16.461212 5.8484163 -4.026583 0.3602704 11.030751	Gedunin is a pentacyclic triterpenoid natural product found particularly in Azadirachta indica and Cedrela odorata. It has a role as an antimalarial, an antineoplastic agent, a Hsp90 inhibitor and a plant metabolite. It is a limonoid, an acetate ester, an epoxide, an enone, a member of furans, a pentacyclic triterpenoid, an organic heteropentacyclic compound and a lactone.
136093815	4.015691 6.009601 -1.0008959 -7.111837 0.24916124 -18.9199 -14.01635 16.818651 -8.921869 16.930197 29.350485 -22.379015 0.4796759 16.471655 14.363696 -21.160725 5.1000633 4.3430705 -28.03772 7.7816 -20.529951 -11.168799 -5.056758 -18.704714 -3.604609 1.2727762 4.924099 19.920084 -21.63147 -14.2494 -9.614431 -6.3110037 -0.9688802 17.6256 6.9924154 15.711595 0.18876472 15.710953 -4.3109655 2.8988652 -4.3089366 -8.855935 8.855567 -2.2034993 -12.051676 6.883636 19.15553 -9.093985 -9.629759 8.776305 16.064785 6.1239367 16.118988 15.878213 -5.777005 5.2226973 -11.724954 -3.1510763 -6.55102 -8.617315 9.745288 -6.3674135 -4.638513 3.1845167 -5.2313576 1.5123776 6.500917 2.5866046 3.015081 -1.6313832 12.468511 -9.153069 -7.6678042 2.242483 -6.8167486 -10.314566 -13.656076 20.829845 23.287844 19.75502 5.269083 -9.273308 -5.206444 13.50408 -0.29349858 -3.6837192 -10.054166 6.327319 22.375536 -3.21609 2.6621845 -3.1557086 -3.7395122 1.0717559 -1.421 8.031983 14.730788 -4.293815 -8.682928 13.418222 -9.806624 -1.8465695 -15.947571 5.452156 -5.343317 6.7094913 -4.7869515 -7.744758 11.654089 10.588742 -28.295578 3.0777304 -9.394205 -14.56524 6.757391 3.0439842 -1.7225537 1.3496609 -1.712101 33.125134 22.009611 -3.4907064 -9.570943 -10.934272 14.72264 -21.261026 20.946022 9.257678 2.233912 14.912077 15.1195545 -12.526544 -9.114476 4.5507307 11.840215 -0.9389224 11.518294 -7.0841246 16.70055 13.642424 -17.272215 -0.8215078 6.762121 6.886227 29.932995 -16.30127 -16.96872 17.789217 -8.409041 -3.8894277 14.355234 -17.76218 -13.639755 -2.9308572 -1.8316854 -2.223169 4.556631 5.6445227 13.779943 -2.253805 -5.2816834 6.0644 -16.26223 -2.2080197 15.58556 -5.714231 16.53759 13.075462 -12.750604 -1.3522401 13.069753 12.353491 7.2414165 -1.8667004 1.5693104 2.1841128 24.959448 14.383256 -12.838005 -4.4684963 11.38319 10.581261 -17.13672 -4.6853104 6.362437 9.061117 -13.696436 10.566788 2.6125464 5.378152 19.156256 18.69456 4.227963 2.1265597 -6.4851723 -2.8038101 12.991057 1.2650231 2.1456378 -0.56947136 -4.6088667 -22.61425 11.858512 14.400418 -1.0155959 3.3793864 0.74064934 -7.478403 13.729263 9.776283 -11.060978 14.312368 3.4902444 -0.058126748 14.728509 -5.6822705 -1.9054875 -4.2051334 -3.2245965 -3.9844582 -0.88941765 -7.0890207 -20.304554 -0.03786797 -16.183811 -8.733866 8.103707 -1.4472336 8.694627 1.0589141 3.7145908 24.010431 3.5604012 -1.566315 0.46241808 -3.1437502 6.8755584 0.2070376 -5.7155204 -10.78688 2.754491 -13.584565 -10.431673 -2.520118 -2.6166475 7.1926603 19.896734 -1.3346771 -14.623707 7.564343 8.100111 18.742361 14.582452 0.48148575 -15.179604 -8.162687 9.347995 -8.605252 -4.6047106 -18.656574 10.949991 -12.91168 -3.224322 6.4537 -7.6521444 -3.6065378 5.5903788 5.015321 10.849972 10.246051 3.5930977 -8.9352255 5.817592 29.126139 22.113203 2.0621984 4.5141788 8.544204 9.179388 -9.325417 -22.920424 -7.6738615 -15.596154 10.228373 28.561516 -7.8569627 8.317328 -1.2871808 24.61351 12.662014 25.806204 0.93557584 20.90963 -6.92374 4.727775 -11.636363 -1.1741738 8.210056 18.569668 8.086838	DY-734 is an organic trisodium salt having 2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-734(3-).
107905	-0.8679675 5.0751076 -2.8663223 -4.8036942 0.4905572 -12.858235 -4.9650564 3.737951 0.21296872 2.5619464 10.126614 -9.548304 2.703533 14.174883 10.818907 2.6985335 9.366493 0.836883 -16.651354 7.5344577 -4.7712836 -10.837643 0.8505558 -8.16459 2.2656598 -0.3086475 1.074357 13.253325 -3.3795629 -2.3303056 0.26891708 -3.27386 6.2859397 7.3242226 1.6346474 3.4203444 1.8616123 3.809948 0.1830281 -4.0526657 -4.7275233 3.731311 0.47923845 -9.638243 3.3888736 -4.7756214 10.6372795 -4.901408 3.2305741 13.120131 8.35109 -1.3252385 4.5738335 4.600234 -0.7039534 4.3914585 -12.63747 -3.5488894 -3.6735954 -1.2168884 -3.5289617 -4.7114444 -2.6644304 3.9254458 -1.3320284 -4.212184 3.236854 2.8786397 -1.6385084 6.1366167 5.603657 -0.632342 -0.7009732 2.2087548 -2.6518323 -7.7863064 -12.266535 14.784351 11.879411 9.358027 1.7777276 -7.0573015 -0.8005657 -0.7026687 1.431603 -4.3390884 -1.4538 -4.9076004 15.287624 -5.2257752 -0.71295625 -8.823912 -1.8250436 1.6172403 2.4646983 2.9312227 3.235399 0.6440132 -8.460387 -1.7900149 2.2857866 -12.222851 -12.882255 -3.1985018 9.002035 2.3966353 -3.3539727 -7.34957 2.9130259 -2.9913538 -6.4139504 -2.7583046 -1.594035 0.5522857 12.114859 -7.0548077 1.7856215 -2.95702 3.6685872 10.075934 5.9259152 0.10660921 -8.570051 -4.625393 12.443095 -10.785984 8.079184 8.150793 -7.055774 4.1351295 2.6050012 2.1077282 -13.232525 -0.8696941 15.805729 9.657016 -2.993373 -5.2508025 6.7203026 11.327653 -4.876749 -2.7343068 -2.1550138 6.2089705 13.73515 -10.878482 -2.965736 1.2737689 -10.211948 3.0539336 11.614048 -2.9873657 -20.325443 4.378799 -4.3527646 5.41098 11.497294 2.2747848 -0.8946529 -10.743012 -6.70727 0.17957777 -1.3133063 -5.041825 9.067119 -4.9136896 18.163298 6.694502 -5.3125052 -8.675619 -1.5224888 3.7872403 9.409261 -2.3909686 1.8978609 -0.99170464 5.049375 3.8425431 -5.3166785 6.7056446 5.5601196 -3.7285044 -15.65132 -4.9264197 5.686114 -4.1442356 -6.633688 1.8625445 -0.5727794 4.615786 6.5644283 -0.18349841 2.0183518 1.795738 -10.966351 0.64305645 8.210228 -4.0297976 -2.395371 -1.8216113 3.1712325 -12.329346 5.458096 6.054654 -0.4829281 -1.4159218 -0.6728454 -2.478344 7.0605326 4.5598774 -1.2423337 7.057197 -0.98524624 -4.631324 4.308146 1.391258 -1.3889033 4.2217064 0.50780976 -5.6752396 4.877179 -10.198518 -7.6302805 -0.023684993 -8.654918 -4.393987 5.6577573 -2.246684 1.6381361 -6.1971564 8.838542 10.791751 4.343068 -1.6662549 -6.0939527 1.177427 -3.1880126 2.3722177 -0.717836 -6.3074765 0.88857025 -7.7693577 -7.204427 1.0473517 3.2012908 -2.9789782 1.7950854 -0.70087564 -2.096273 1.8719566 3.5483909 11.352285 2.225245 2.7048173 -4.8500247 -0.15250428 2.436259 -10.372191 0.9003999 -5.0870047 -0.9567028 -7.471146 -6.8285656 2.978357 -11.945359 -0.4278444 0.11172929 1.6976471 2.4338381 6.734763 4.8673553 -4.4597354 0.06602779 15.491814 11.608 -4.531139 5.8948903 6.636558 3.0606856 -0.23241135 -13.952147 -9.093247 -6.712918 7.9903255 9.232873 -10.274925 3.338585 -2.1819046 10.589274 2.3361757 0.8800807 0.31824458 10.825642 -1.0138401 1.9267256 -8.860673 5.8494763 -7.479791 4.831582 5.635456	(-)-epicatechin-3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. A natural product found in Parapiptadenia rigida. It has a role as a metabolite, an EC 3.2.1.1 (alpha-amylase) inhibitor and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a catechin, a gallate ester and a polyphenol. It derives from a (-)-epicatechin and a gallic acid.
91666372	8.023789 17.562622 6.430051 -7.186199 1.8453803 -21.023478 -2.1469932 10.346213 3.5959296 7.079382 12.256137 -10.033477 -4.556658 3.0107834 -0.16915286 -7.572126 2.6049037 2.1844094 -23.351828 8.142782 -15.189233 -13.824248 -8.090617 -12.493623 -12.744748 6.625087 0.9338718 12.262281 -7.466298 -10.504547 -1.3091509 -6.3084707 -1.7099596 11.005151 19.032751 5.6550493 -2.3661237 18.614088 -1.8315274 6.342478 -13.191475 -3.8419654 -4.424381 -9.1385975 -14.526434 2.9124799 1.7082316 4.185419 -4.4161954 10.768248 20.02715 0.09047875 13.273148 6.866237 17.434153 -7.7950945 0.38915807 -0.30937052 -10.433401 -6.287999 4.337733 -15.185672 3.6416588 16.815987 2.8878696 3.607653 4.8796034 -0.25008315 8.221193 -5.077959 0.32017744 4.6331134 -15.808197 7.807691 -2.8160064 -1.0670788 -16.64193 10.973628 2.745348 4.558331 -9.203061 -10.1545515 -3.9631236 3.8073075 2.1028574 -0.7943455 13.657762 9.800195 17.568342 -6.6594844 0.9364539 4.083479 4.8818073 -0.7890613 -5.739478 0.5182253 16.38671 -2.059139 10.168454 3.2287734 13.797039 6.6217046 -12.903009 -3.3920379 -8.844033 0.84004474 1.9754556 -3.450162 6.4090734 14.234965 -12.868405 1.8267275 -7.178088 0.33893776 12.531921 0.9241572 -4.4655256 1.3149469 13.96421 9.083848 20.109262 1.5013108 -20.994467 -2.1359093 7.918929 -25.322306 19.956741 18.839825 -1.6161002 14.9563675 12.448032 -1.8058597 -12.943296 14.463135 21.468346 2.3630364 12.732007 0.14052942 22.779663 9.661929 -6.354922 -0.5140128 -2.149305 7.501522 24.862778 -20.060259 -3.8844113 23.143082 -14.401136 3.726214 11.827745 5.5149193 -17.289425 -1.8670492 -2.77264 7.8515162 19.044018 19.190441 25.232267 -4.925788 -19.467045 6.0404544 -14.832816 -7.691425 10.018238 -6.7856407 23.043875 10.82069 -19.236177 6.476798 14.152902 19.181692 3.7965424 -1.213501 -4.0008435 -2.849125 22.630789 12.201128 -2.9588408 -11.79682 -4.2488055 4.257185 -11.191868 -0.38810104 5.6251793 0.35067457 1.868559 -1.6518846 6.69198 5.8236837 5.6001987 21.119242 2.942972 1.7499549 -4.7850976 1.5709074 6.245834 5.915869 -2.7416227 1.2622315 -12.755763 -4.800485 9.775503 15.080921 7.6489487 0.19262575 0.9574735 4.15408 6.581763 13.714807 -4.2030168 -3.890037 -1.2559623 -6.874573 -5.2885084 2.4126425 -5.9921255 0.16849762 18.260729 -2.8918605 -7.5086546 0.7483262 -7.4928246 11.029766 -18.451632 -7.871766 -7.324197 1.2005309 -4.561181 4.0226755 1.8512218 8.732377 -4.65239 -5.594793 1.8435106 0.5968207 22.096542 -5.1538515 -8.955925 -2.5650587 1.2553971 -0.27358693 3.0666893 -6.5135636 13.126853 1.0630562 0.91419697 -2.3773901 -0.62704986 3.41749 7.637457 -0.49818772 -2.495629 1.5172575 5.4703503 4.172732 3.9454587 -16.577139 -6.824262 -0.44258064 0.9322756 -6.474839 3.3863263 -6.5554748 11.89552 -3.1548014 0.33702278 -3.3871515 10.959473 -6.378757 -3.2922702 2.0678954 8.644098 -3.2225735 14.802331 18.401999 -3.119185 -16.84333 9.077513 2.9576793 3.3920913 -7.832306 -8.531751 -2.495858 14.246654 -3.4369247 2.6114979 -10.590344 7.2802267 2.495039 13.528322 0.5400816 15.532956 -4.935258 7.1416616 -14.507035 -2.847133 1.468441 9.223792 9.522695	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate)(5-) is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-) arising from deprotonation of all five free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate).
439616	-1.5759234 3.7718704 -0.9143182 -1.688878 -0.57694054 -4.727461 -2.9936254 1.32283 -3.3020494 1.1111128 2.5622008 -2.704183 0.0744212 1.5174518 1.2417951 -0.61919236 -0.024369568 0.018136099 -4.6948795 2.6447356 -2.9406443 -1.5264128 0.09695271 -3.3596647 -0.49976963 -0.40371558 -0.27905458 2.2912757 -0.8583211 -3.136605 -1.1178374 -1.6927094 1.0659391 1.663832 -0.13502409 3.09594 1.1826342 1.4508148 -0.6316525 2.0074012 -2.9247687 1.9991564 1.2663217 -1.0340213 -2.6481988 -0.7453897 2.9435909 -0.561165 -1.4615511 1.7948732 3.6742527 1.2604055 0.41257453 0.67873126 -0.69915104 -0.2184379 -0.58501005 -0.89861697 -1.6995133 -0.22046992 -0.5576857 -0.95144296 1.1255327 2.0959604 -1.2413954 2.0760584 0.06449047 -0.5285204 -0.72991896 1.324384 0.2561914 3.62028 -1.5700291 0.4521966 -1.3638743 -0.7115425 -1.9122753 2.3410602 1.0940522 3.5416641 0.20572305 -2.0319545 0.84506786 0.57547283 -0.917189 -2.590031 0.85089195 -0.5000872 3.647399 0.62177 -0.46040976 -4.1104164 -0.48314577 2.0577936 0.32818702 1.5443912 -0.6958905 -0.4068119 -4.536435 -0.6476516 -0.41970542 -0.98697585 -2.562091 -2.7674618 1.5472262 -0.021806017 -1.5165089 -0.77427834 0.17871186 -0.009459127 -0.42782983 -3.901126 -2.7014334 -1.0394644 2.268511 -2.0022557 1.7558682 1.8194258 0.08225398 2.13556 -0.44167733 0.089266084 -3.1114132 -0.9789108 3.2708223 -2.4558604 1.9812801 3.9515967 -0.3241353 -0.7424601 2.7331486 1.26681 -4.061557 1.127937 3.0062752 0.99965066 -2.2949243 -3.009914 1.8032271 0.44082513 -1.5478365 0.4256178 0.22995359 2.3978143 6.7117386 -4.0750055 -0.6220908 0.664715 -2.1660798 1.5076797 4.0922875 -3.444385 -6.04483 1.4262238 0.2972712 0.625429 2.6272404 0.13239455 1.0888215 -3.69729 -1.225396 -0.30645508 -1.1336 -1.759287 1.1951059 -1.43538 6.622532 1.52302 -1.3644176 -1.5953602 -0.874356 -0.0744471 3.2484794 0.04340838 1.2772242 -1.8102081 4.2120557 0.98455894 -4.176363 -2.1254883 3.7895327 -1.0965112 -4.132549 0.41225144 2.3861883 1.537683 -3.6204574 1.0146537 -0.22787797 0.2934075 3.882959 -0.06443198 0.6073698 -2.5177042 -2.427525 -0.62864816 2.9117856 1.0009056 -0.58644205 -0.7538159 -0.7912931 -3.1916418 1.1529207 1.9237823 0.82667464 -0.32599056 1.2285486 -0.9161785 3.4831297 1.8746411 1.2416071 2.5691783 0.16150934 1.0944245 2.7345667 0.62018794 -3.101214 1.1051549 1.2775756 -1.8889196 0.9650289 -2.1917768 -2.6401439 -0.6390997 -5.042876 0.37800375 1.5778651 0.97161674 -1.1811101 0.23157197 1.5120535 4.6968207 0.103671834 -0.4139713 -0.7094584 -0.6555579 -1.4541188 0.08656321 -0.7631467 -1.1916986 -0.40482157 -1.5647956 -1.322596 0.32328847 0.38523018 -2.0377877 0.0048186854 -0.50289154 -3.236509 1.3384231 2.0046487 3.8021698 0.71294653 0.2938379 -2.3313944 0.053368177 2.4204385 -1.8463424 0.37738413 -1.5190046 -0.9106522 -1.7151068 -2.2167907 0.7046086 -2.625093 -0.7590725 0.06494257 0.23297405 1.373997 0.54159844 1.1662258 -0.8914521 0.11329502 3.7581055 5.502048 -0.9633085 0.38975167 1.1990669 -0.7834131 -0.58001214 -3.6955984 -3.1231556 -1.5716755 3.3492296 2.71023 -1.1546184 2.241942 0.042260155 2.5381122 -0.13601777 2.4645662 -0.53557867 3.5380518 -2.6319141 -0.04625675 -2.9791756 -0.22909302 -0.09048243 1.6606088 2.1795845	(S)-mandelic acid is a (2S)-2-hydroxy monocarboxylic acid and a mandelic acid. It is a conjugate acid of a (S)-mandelate. It is an enantiomer of a (R)-mandelic acid.
12305768	6.8345494 5.191356 -0.7025834 -3.9364746 -7.554779 -5.0860415 -2.912641 -2.5033486 4.495205 11.227898 8.887156 -8.1535 -4.328822 13.427981 3.3093364 1.6410346 18.482206 -5.6268277 -12.05878 6.5825443 -4.5140505 -16.597422 -11.874578 0.1370005 -11.491573 2.9841628 0.9461403 18.333473 1.2813536 -7.7590413 3.225743 2.9672282 -2.3069365 7.428922 14.825168 -1.7316816 -2.4530096 7.6705604 -5.595021 0.19364569 -9.851261 6.38586 18.154213 -3.2208805 -2.3841162 -1.226255 0.7941139 -0.8183222 -4.195841 6.8033023 8.311343 -8.552102 5.8479967 0.05596126 5.0655365 12.969283 -1.4264739 13.427046 -1.5871733 -0.8007399 10.3635025 -9.041207 -3.3688517 18.27719 -6.317736 -3.2765956 4.1391625 3.9730277 4.578185 -6.5990076 -7.310143 2.6614766 -11.788161 -1.7572584 6.5388947 -6.7013135 -2.7162383 12.626878 4.9823184 5.39978 -6.5073237 -3.4571483 -2.3743136 9.714474 4.491784 -7.986349 4.865326 -5.473041 12.829485 -2.3724062 6.1848927 -1.218464 -5.1511283 4.9002237 -2.3447073 6.318078 0.8490812 3.1942644 -7.2334995 -5.499137 4.9319644 -12.748327 -10.1121855 1.6413631 7.5530276 7.9451785 -10.937343 -11.198631 -5.3392205 12.801177 -10.31145 6.6933136 5.5832777 -0.2601267 10.591777 -9.69307 0.0017093644 -1.0683088 8.356282 10.957307 2.7774684 6.020592 -5.2961125 -4.5577497 11.348866 -15.881744 11.776955 4.764938 -6.426472 10.3334675 0.7082233 2.4468079 -16.330307 5.6493125 13.6902275 6.012558 5.1463532 3.2261755 16.509706 9.83313 -9.817442 0.16631377 2.1309345 6.707626 3.6048436 -11.49463 -9.471139 7.775559 -6.9428515 0.45229688 -7.814836 -0.37912276 -9.05212 4.515516 9.446845 -1.1791941 8.315435 7.66314 11.958639 -5.8420267 -8.61444 2.97303 -7.606305 -4.72909 -17.597717 -0.56025493 14.93818 4.2335773 -9.816882 -4.4927807 1.9919934 8.063373 2.1623838 1.4621423 -4.162535 -4.713633 1.669126 11.219885 -3.4607024 2.72972 -5.62749 5.54626 -10.801738 0.5486374 7.8994303 -0.15345798 -7.9838543 0.34197992 3.7580764 1.5630548 11.643009 7.762859 7.212701 -8.560478 6.1178513 2.5130363 10.961313 -1.1726154 3.9762218 4.442633 3.227372 4.45101 7.045249 11.631613 4.6723104 4.2007966 8.060299 -0.30305448 3.921831 9.037901 1.0375738 -0.8600817 -9.955218 -9.934294 4.62351 2.9894638 -0.23836383 -5.3982196 3.620431 4.0437603 6.5799594 -3.8453507 -7.19265 1.990933 -1.6406938 -10.729731 -5.521261 5.245613 1.040183 9.943632 -1.2535374 0.862 4.6694846 -4.7234926 2.047303 5.199205 5.053547 -0.16359684 -5.939129 -13.786532 -5.582212 1.9674171 -6.4174957 2.9031746 -7.389305 -3.4773943 -2.3957627 7.929157 -4.805527 -6.6646776 2.8366666 1.9145303 -5.1048985 3.4909778 1.8893695 12.173371 6.611115 -6.685131 2.497532 1.6650445 -11.357147 1.3239979 -6.3968625 -1.4517488 -6.100645 -5.858811 3.685928 -1.2620373 7.784109 -5.016462 -1.9276166 -0.9567244 -4.624796 11.658337 9.625534 -1.2202957 -4.9294066 1.117555 -3.451381 -7.2457757 -13.971335 -4.6645346 0.16241023 -0.20877051 -1.9153602 -9.387932 -15.07782 -1.52346 12.78485 5.289054 6.78383 -5.32508 18.72762 4.6933737 -6.5001645 -17.57726 1.9015945 -4.4146075 4.703312 8.2748785	2alpha,3beta-dihydroxy-20(29)-lupen-28-oic acid is a pentacyclic triterpenoid that is betulinic acid carrying an additional alpha-hydroxy group at position 2. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a betulinic acid. It derives from a hydride of a lupane.
10478755	9.540318 10.246276 -2.2084203 -2.099125 -7.9769554 -7.234704 -6.6258464 1.3178614 -2.5325878 12.414584 7.65648 -7.3985357 0.6820773 14.131941 1.5620205 -0.17225437 15.071594 -1.7842193 -12.004246 6.390824 -9.612347 -8.243339 -7.4602313 -7.1506476 -11.278608 1.2350554 5.2568865 19.257719 -2.0298784 -4.4896083 0.8605518 0.76659 -1.8075154 8.909855 14.536133 0.3529662 1.3672886 2.1875365 -5.6654058 2.1957538 -4.5694075 -1.3176373 11.182549 -1.3386186 -4.66045 -3.478811 4.2415648 -1.7306043 -2.3878744 5.1087217 8.952571 -1.2611264 6.5498557 1.2223507 3.0340455 7.774203 0.54677075 5.282381 0.5712275 -1.6793194 6.3303046 -8.852013 -2.6979687 12.547006 -1.5459856 -0.9653811 4.383445 4.505383 2.4790313 -5.4164157 -0.7899188 4.7808223 -7.468696 -0.6435462 3.902774 -4.2452974 -6.050767 12.4804125 7.4096403 4.870207 -4.3668027 -1.3180606 0.4184328 10.261714 3.8562424 -7.428743 3.5919232 -4.7218094 16.949305 -7.0589967 3.4083242 -2.81362 -2.3072276 3.3259566 -4.2130847 5.7400413 0.06248941 2.179626 -4.885993 0.406281 4.3584676 -7.4924827 -8.980041 -0.083358556 5.6464767 4.4859076 -9.885265 0.319927 -1.7663015 8.048635 -9.425262 0.81807184 -0.15956345 -3.6005087 4.0011625 -6.569005 -4.415376 -0.13324353 8.8787365 10.389974 3.7063658 2.6669843 -3.8385715 -3.1784086 5.6531157 -11.987429 11.805 6.0026693 -4.621925 9.657117 5.701298 -0.47389758 -12.799739 2.309991 11.487285 0.5007685 4.321965 4.1629 10.017013 8.083774 -7.9008584 -0.94319904 2.8045983 8.737332 6.3839593 -7.8659005 -8.215482 8.394977 -6.630409 -0.13588525 -3.285625 -4.800968 -11.799665 6.8074646 4.9132004 -4.892507 3.683062 6.724235 7.928903 -5.021455 -6.4390326 5.007189 -6.2388916 -6.4637375 -9.541545 -0.3113396 12.191338 4.711431 -3.5561435 -3.1624813 -3.162177 8.549833 1.5596758 1.3961983 -1.8586957 -3.1466863 3.0640335 10.606419 -3.1234677 3.0048947 1.3149924 3.070822 -7.848897 -0.3743754 4.800597 -1.7302399 -4.4407196 -0.9879434 3.766203 4.162137 8.491949 8.884652 6.5019207 -6.559177 2.2113957 6.32912 7.585492 -1.8692312 3.8148518 6.1025743 5.099812 -1.0545311 6.563872 6.545756 2.2662656 3.3116271 1.7248529 -4.707946 5.1925893 3.7482522 5.1222177 -0.092908755 -3.2720056 -4.022867 2.1066036 3.7361424 0.2368392 -6.0213227 1.8432871 0.48447523 4.761421 -4.028805 -2.813186 1.9508978 -5.8940635 -7.50914 -5.6322203 -0.13493103 -0.85048676 6.485956 2.4502847 0.8402976 7.3997126 -0.04575403 3.353171 1.5817482 4.556816 -0.26510268 -1.8913256 -11.508662 -6.186567 -3.595533 -3.8371136 -0.9211422 -3.2410939 3.687687 -0.5163682 2.6752067 -4.2370086 -3.0053012 5.559129 6.5617685 -0.6196997 4.9197774 0.12791517 5.5404797 6.9856267 -6.1318626 -2.015706 1.6061728 -5.697655 1.6786394 -6.2110705 -2.5432615 -8.342135 -1.7809321 5.716374 -1.6263163 7.4972453 1.0223824 -2.1108742 -3.2577405 -3.5668383 8.5453825 5.879834 -0.93015313 -2.607058 1.5027921 -1.1685698 -7.632491 -14.747716 -1.1632308 -4.385391 0.8465549 2.8554451 -7.481629 -11.698182 -3.770727 11.251004 6.6350493 3.1550953 -0.24697088 14.049065 0.012793601 -2.845422 -13.481854 3.331581 -0.6969926 1.7974623 5.0543103	(1S)-1,23,25-trihydroxy-24-oxocalciol is a hydroxycalciol, an oxocalciol, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a human metabolite.
5472495	-2.1351237 5.5369563 -4.829819 -2.8033519 0.7040882 -7.3901434 -7.4824486 4.3148847 -4.0532413 2.3153179 6.6356974 -9.328169 2.2757626 10.985859 3.5470142 -5.5341334 2.7532954 1.0537131 -10.902854 5.199847 -6.3920207 -3.0687778 0.35121062 -9.130227 1.0304959 -1.1200408 0.38903463 7.5924273 -5.0434027 -5.4517727 -2.5568004 -0.18900597 2.3040414 5.6960125 -0.635024 7.137317 2.8515444 4.6839576 -0.5644204 -0.3092398 -1.2467381 1.3157494 3.496804 -5.8859487 -4.809963 -2.983729 8.327166 -4.8250103 -0.7545876 3.7371407 6.5920143 2.1351297 4.6570106 6.757451 -3.908973 0.57362515 -3.9654193 -6.3567376 -3.3321505 -1.2531229 -0.24532115 -0.08379552 -2.4628599 1.2306466 -4.1849813 2.7439032 0.68797374 2.1156592 -1.0068691 2.2996511 3.741994 1.2339373 -2.1943262 -1.5597823 -3.1158357 -3.430985 -6.6053796 9.485329 12.298335 10.714733 5.163471 -5.0991936 1.3075681 2.6693838 -0.38918754 -1.5782039 -1.309596 -0.28963906 9.163416 -4.246907 -4.0407867 -6.204525 -0.25838983 -0.17871445 -0.3033343 2.324555 3.8459032 -1.8785244 -7.390603 2.796791 -3.8489866 -6.684141 -8.104428 -1.5900272 2.8212495 2.6677098 -0.07128739 -4.462365 1.9696012 2.5702949 -6.4137163 -1.8140991 -5.011287 -6.3354487 3.627385 -2.5849595 4.336028 2.5018928 -0.6516553 9.900897 4.9797535 -2.306894 -5.318642 -3.9074142 8.285228 -6.957618 7.984533 4.518716 0.29327792 3.303705 8.597277 -2.5481894 -8.43733 0.31704146 8.21436 3.6001067 -0.3748351 -5.101095 4.684933 7.4019303 -4.6378813 0.47934258 -0.8568249 3.660648 10.902116 -8.494922 -5.047237 2.6262662 -5.9987154 1.0472933 9.11213 -8.479581 -12.546326 1.9482069 -1.8560576 -2.0114574 4.794998 1.8977634 1.7620392 -7.5023637 -1.3325925 0.13853684 -4.640348 -1.3492068 6.2249794 -3.533793 9.786223 3.876745 -3.1692348 -1.8503976 0.77597445 -0.29456848 8.331107 -0.69302326 3.1704614 -2.7720401 7.961381 1.2052809 -3.918861 2.0924194 8.823251 1.0993671 -6.889572 -3.7089448 4.6556854 0.64073735 -10.749709 4.6641226 0.16532315 0.9932781 10.433888 1.4338539 1.0441191 -1.836591 -4.314373 -4.1316195 5.3905787 -1.0294794 -0.008699633 -0.3540821 0.014952219 -10.699227 2.072584 3.5497572 0.17864841 3.4997993 0.10285241 -4.9212856 8.426597 3.0689101 -1.9483873 10.477329 4.2852383 1.7979676 8.756495 0.7730439 -1.8504714 1.8840356 -1.5753428 -3.357685 0.50101364 -7.8730984 -10.117995 -0.9612007 -8.570605 -0.82593715 7.6200585 -1.8847023 3.6515195 -3.6128283 3.768499 13.500074 3.1899838 -5.5038524 -1.3630434 -0.05020564 -0.6515826 1.7726077 -0.34852275 -1.7575518 1.0153593 -5.892622 -5.9599147 1.5757159 -2.0429442 -4.02855 7.199703 0.67415076 -6.5741096 0.74379283 3.622486 7.2577786 4.7414637 -0.8320942 -6.158147 -1.8783216 6.3445444 -3.4069438 0.15008807 -9.82651 0.5533095 -6.291437 -5.0329485 4.854737 -8.5324335 -0.60616046 1.2614542 0.8706186 -0.322101 4.037182 1.5728672 -0.91137683 3.082154 11.8164015 10.003113 -4.9346695 2.5198686 6.94288 1.6198901 -3.4462326 -11.976775 -6.040499 -4.815855 8.83627 5.577289 -4.2410827 4.604115 -0.6531093 8.391393 0.30362454 4.2280464 0.5771197 8.547486 -3.471862 1.9363217 -5.985177 2.5455546 3.0058064 3.6087976 6.5869355	Sulindac sulfone is a sulfone metabolite of sulindac that inhibits cell growth by inducing apoptosis independently of cyclooxygenase inhibition. It inhibits the development and induces regression of premalignant adenomatous polyps. Lipoxygenase and Cox-2 inhibitor. It has a role as a cyclooxygenase 2 inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an apoptosis inducer. It is a sulfone, a monocarboxylic acid and an organofluorine compound. It derives from a sulindac.
6475682	0.48674658 6.6333637 -1.1579129 -5.7377496 -3.6740232 -4.086012 -7.048925 2.7443235 -5.2576165 6.4301133 9.63368 -7.9931817 4.193936 9.54698 2.9391031 -2.9745007 6.4373174 5.0659776 -12.602417 3.0715163 -1.8942304 -3.9685147 -1.5634195 -8.9267435 -4.2280927 2.36275 0.47386605 12.585378 -5.2403784 -4.8045955 -0.30695575 -4.0791473 -1.8445423 5.3312416 9.487633 7.5228972 -1.8941404 9.002396 -1.1413094 3.3689961 1.834173 -7.9579134 -0.19523755 -4.194875 -4.7008476 -1.7485725 0.91353214 -1.4182104 -1.8586279 5.3277392 8.693456 2.541307 6.1016936 6.869853 0.62934786 -2.7832527 -1.983332 -1.275894 0.18292013 -3.3805656 -1.4506855 -7.1354637 -4.7259383 10.815841 3.6735384 0.25708318 1.4540482 2.1730852 3.1707153 -3.2992604 3.9695058 -2.1471965 -3.4312878 2.993281 -1.0745776 -0.10443642 -5.245819 11.411032 6.8103733 7.4710345 -4.486103 -1.7468551 2.956761 8.240019 1.7238028 -0.23512904 -0.16512978 -2.0198374 12.63734 -8.05516 -0.60868216 3.6818097 6.77373 -2.1320446 -1.6975621 0.48530614 1.5512598 0.2608552 1.1714028 3.9439285 2.8150046 -2.022557 -8.761654 -2.3512218 -3.7436688 4.7888436 1.8630563 -2.3034472 3.919324 5.064346 -5.374718 0.16923736 -10.304894 -4.0606537 1.138488 0.60319 -4.6983385 1.6028243 6.3793077 9.216722 11.084928 0.7401154 -2.4008188 -0.7195473 8.031917 -15.64738 7.655947 7.9020076 -3.9179764 7.1449165 9.426615 -6.9228096 -5.788358 0.34293848 10.914423 -1.168107 3.5916867 1.1561244 10.425329 7.1612444 -6.0911703 0.064435706 -0.76782554 4.1688566 9.10675 -12.097576 -5.3609037 7.08148 -8.897181 0.057150364 2.9008598 -2.3919003 -14.242503 3.8369083 -2.7689402 1.8335775 3.077976 8.356308 9.828759 -4.6000724 -6.6522784 7.0711803 -2.2628925 -5.748488 9.024692 0.23728141 4.5376563 8.844214 -3.093953 2.5568225 0.6795603 5.1233773 0.2718942 -1.0674057 -0.72703505 -0.30914134 10.698376 1.8300008 -6.655323 -2.1269627 2.1851974 1.1052178 -5.9974456 -2.8289828 6.777229 -0.5466579 -7.571117 3.0201628 3.7334027 4.8680353 3.3195517 9.278937 0.55950946 -1.8491088 -1.0194591 3.7070522 5.850948 1.8046048 5.429678 1.6408813 -2.763403 -3.9434304 2.915318 2.0630853 1.0689464 -3.4546065 0.60909283 -5.6460905 3.71666 -0.6097502 -2.884506 6.798237 6.063436 -7.039084 3.177651 -4.042072 -1.4126382 -2.5127118 5.054751 -3.576911 -1.7701813 3.6893117 -3.7008054 4.5303183 -15.511106 1.9461615 -0.8733469 -2.917365 -2.9248414 -0.0788285 3.4343023 3.5195208 1.9788471 -7.6816306 2.5272717 0.29509646 7.4093366 -2.3857346 -3.7796984 -4.9430933 -2.9554553 -4.216905 -0.58358073 -3.1847565 0.41024217 1.5942036 1.7870176 -1.5538546 -3.052216 7.058647 6.5024233 2.2683678 -0.1381695 0.91058373 2.7077422 -4.375776 8.147273 -5.9320707 -4.676765 -5.433008 1.6043806 -6.725882 -5.122869 -1.5898956 -0.3706844 1.7187427 6.1165953 -2.5743544 5.0527124 0.17102376 -3.729742 -2.2580063 -0.22742617 6.6185317 0.9542139 7.68931 1.4968692 4.291071 7.706047 -6.720221 -11.392034 -0.66230977 -6.998954 2.8399587 8.560739 1.7387515 0.6745334 -1.9852254 7.9368105 5.2340884 2.4885342 3.2693937 8.170927 0.9877127 3.7365487 -3.314944 5.858825 -0.6193962 0.6833638 6.6576986	Sorgoleone is a member of the family of benzoquinones, sorgoleone is 2-hydroxy-5-methoxy-1,4-benzoquinone in which the hydrogen at position 3 is substituted by a (4Z,7Z)-pentadeca-1,4,7-trien-15-yl group. It is a conjugate acid of a sorgoleone(1-).
25203497	-0.7498907 2.8801813 0.057735357 -1.8071775 -0.8417659 -6.0892577 -0.72601175 0.84490526 -2.1164625 1.7161047 2.290158 -5.3872867 0.33715868 0.4923357 0.065535925 0.10294476 0.21835619 -1.441608 -6.4695916 3.5369446 -4.3847427 -4.217011 -2.1894858 -5.8294907 -2.3263805 2.9195316 1.2673811 3.9538977 -2.4679773 -4.4276447 -1.4456846 -2.1631424 0.17154478 5.367066 2.8702579 3.5130105 -3.3198373 4.058652 0.15685353 5.4946733 -1.9959327 -0.34159452 0.042255566 1.0088012 -4.0536523 0.42608565 0.8097242 1.0185565 -1.833721 3.2150507 3.0700028 0.95371145 0.5675578 2.8209782 4.0728602 -0.118871376 1.1011076 2.0938275 0.23062563 -1.7874752 -1.5240302 -4.834826 2.5699074 6.1027765 -2.699591 1.1859562 2.022936 1.2803411 -0.8797706 0.57681865 1.8971366 3.1610184 -3.1485128 -0.11512807 -1.7733104 -1.7193041 -3.1378646 -0.310119 -0.2254 1.9738264 -3.9391997 -1.1666801 -0.781621 3.8290837 1.4082756 -3.788903 -1.4885896 2.6454587 3.2628655 0.55288166 -0.4289095 0.32743123 0.50459707 3.1351368 -0.5683828 1.6488289 -0.5222334 -1.3806282 -1.5856981 0.74494886 1.6367335 1.6524287 -1.8113756 -1.9085042 -0.99545676 -1.0975332 -3.020497 2.4059396 -1.0843769 3.2682023 -1.2266746 -2.6975782 -3.405457 -0.22368827 -0.65528435 -1.9204315 0.14561158 2.818013 2.8153782 3.0852132 0.6971771 2.436057 -2.5799592 -1.5853269 0.7905933 -2.296597 5.3909283 4.767374 -2.2412753 0.22181256 3.696553 1.4519291 -3.7067776 3.3085186 3.1125221 -0.20896634 -1.0449468 0.7803738 7.695573 0.10326512 -1.7562507 -0.055176824 0.4909761 4.2567058 6.5639544 -5.2845144 -1.8705344 2.766071 -1.3072618 1.2865504 -0.63294077 -0.6389108 -4.0414762 1.3551463 0.9575972 0.4157062 3.2562513 2.8815699 4.0589337 -1.0455999 -5.553663 1.3627388 -0.6559692 -3.5902128 0.122074194 -2.4529266 5.6216817 3.2445521 -2.933225 0.9342294 -1.1858515 3.073135 0.9941778 0.96821 -0.856142 -1.0222579 7.8357105 5.1041093 -4.4451976 -6.043473 2.4960136 -2.1413531 -4.142428 1.4687682 3.4197257 2.2016263 -2.9076478 -1.3504817 3.0362518 2.8318264 4.2556663 4.0460935 1.777918 -2.946581 -0.99167544 1.1853217 1.4590104 1.335331 1.4197732 -2.123349 -3.1500335 0.037270766 1.076197 2.6377892 -1.0386602 -1.5100054 1.9045956 0.42322448 3.1149917 1.3224623 0.7414079 -0.047331363 0.3114937 -0.1831289 3.4656212 1.5684859 -4.725449 -0.81303513 4.0043917 -0.99593693 -1.6055225 2.423408 -2.2803204 2.9444797 -7.432248 0.1191542 -2.4990063 2.7051344 -2.9941628 2.9488919 1.7594494 2.9749796 -3.5571594 -1.242743 1.0543463 -0.13487877 2.041646 -0.49464417 -1.6027455 -0.8504392 0.02011393 1.0249226 1.2575061 -0.28540727 1.5019028 -2.6550322 0.678793 -2.0724664 -3.1106029 0.17646632 4.1530166 1.1808225 -1.8450972 2.5699568 -1.0154192 -0.57843864 3.5455518 -3.217268 -0.6249952 1.1138439 1.6965909 -3.2750447 -2.1860318 -2.5448449 0.15421835 1.36362 4.458626 -0.9018497 4.441963 -2.8641787 -0.00040584803 -1.0218629 1.7780547 3.9198136 4.8708754 1.5705526 -1.1028504 -2.5844412 -1.0723826 -2.7548714 -2.6185281 -0.92826796 0.07810217 1.3419462 4.3987594 -0.15120399 0.37646016 0.37792653 2.7318244 1.3170124 6.2989693 -1.159944 3.4162018 -3.7963355 -1.5471898 -4.3101 -0.92769355 -0.16556165 4.2430573 1.204529	3-(2-methylthioethyl)malic acid is a 3-(omega-methylthio)alkylmalic acid in which the 3-alkyl group is specified as 2-methylthioethyl. It is a conjugate acid of a 3-(2-methylthioethyl)malate(2-).
56843850	2.501647 7.0202317 -3.9302154 -3.6139288 0.06301761 -2.447059 -9.311254 2.6440187 -5.0366406 2.2374768 6.260781 -7.2117124 0.8591608 10.377523 2.1004813 0.057490826 5.1827583 1.2001688 -6.651331 4.749775 -4.4918714 0.8548355 -2.1849687 -7.123159 0.6469939 0.2854011 -0.62632966 8.336682 -3.974677 -3.957333 -0.42246002 0.7280641 3.323079 5.2917876 -0.049685962 3.2831554 1.5387137 2.0705135 -0.825486 -1.2774549 -2.8528848 1.3518232 4.7664323 -2.6110668 -1.1755543 -1.087879 7.674365 -5.8251767 0.24265696 1.2692621 4.6687846 -2.0727053 2.009547 0.9418535 -3.1938396 -0.14168495 -2.2263653 -3.8461595 -5.703837 -0.041389793 0.24431777 -0.02307479 -1.5487609 3.2061949 -2.1313324 1.3926358 -3.4560513 3.063603 -2.6758096 1.4156847 0.76986754 3.0083456 -1.33316 -2.731636 -0.5113718 -1.7275144 -2.1444588 6.2616043 8.807294 6.659301 1.3741649 -3.647941 2.2536685 2.8633032 -0.39778763 -3.2559888 1.5962627 -2.172273 9.150236 -4.7841387 -2.6279924 -4.820437 -1.3727157 1.595495 -1.558081 4.5625916 -2.7153554 -0.23098183 -6.8004155 1.9525495 -2.568862 -7.3881536 -5.4703727 -0.9902268 4.453578 0.6555492 -0.17124838 -5.2351913 0.06106274 4.055454 -2.1039836 -2.8612335 -2.995381 -2.6614802 6.8845596 -5.763947 2.6973622 1.122329 1.4438847 5.4373283 -0.112678185 -1.1071086 -5.305581 -1.8352234 7.9696083 -7.597885 7.904401 3.751325 1.6333406 3.256541 4.672482 0.25828725 -10.017227 4.123221 6.539904 3.1858647 0.17077796 -2.1131568 1.0965065 6.519938 -2.3869398 -0.9173189 0.6853935 4.248181 8.390931 -4.0929093 -3.2105756 4.7149873 -5.3857875 2.4593444 5.5749073 -4.1081405 -9.388638 -0.1410341 -2.8072324 -1.9054749 1.7814878 1.1996942 0.85948527 -7.0172925 -1.6397812 -1.7730007 -9.408245 -2.5959115 2.4504685 -4.5254703 9.17066 5.2217736 -1.591141 -3.2869291 -3.0729 -2.8260233 6.610457 -1.8552865 3.8433897 -2.693314 2.4798977 2.645714 -4.3986554 2.463262 7.363364 1.4479029 -3.5123484 -1.7424874 4.730348 -0.55157197 -5.9264193 2.9924927 -2.5460978 1.5616436 8.731784 -1.4324336 0.50357485 -3.9634688 -6.619713 -2.142934 -1.0874268 -2.7968853 -0.017030071 -0.595864 3.83804 -7.6522837 0.85261595 1.1926198 0.68589926 3.7112412 1.3199584 -4.051033 4.5936613 4.734095 0.06912474 6.8943524 1.81828 4.470394 6.000294 1.1647053 -0.33180827 0.9870646 -3.5002754 -2.2178476 5.3688674 -8.8234 -7.0382023 -5.94562 -7.5800266 -1.6283675 6.9048142 -5.785462 1.0045499 -3.562565 1.7256894 8.598946 3.1306517 -3.815837 -1.2240992 1.6211474 -3.074277 2.3052857 2.6547093 -0.82784706 1.8363428 -7.9600453 -5.4212317 1.0414437 -4.997675 -3.3427477 5.2322097 2.0326347 -5.510538 2.902038 3.0001457 7.8451643 6.808882 -2.2979712 -5.6515026 1.1747581 5.115362 -4.8591685 0.7790786 -8.505024 -2.6353762 -1.4821264 -7.669015 4.4952383 -8.761974 -1.1275094 -2.3028204 -0.26231796 1.3179432 6.1978045 1.380334 -1.3960972 0.6768278 7.3867636 10.020651 -8.477006 1.896409 4.0686717 -2.973897 -2.6599967 -8.840437 -6.937149 -6.380055 6.639582 2.7042034 -3.6253612 2.9839673 -0.14035112 3.9907029 -1.1535709 1.0863141 0.090296894 7.88563 -3.8815694 1.6527734 -5.413768 1.5149822 1.4811401 -1.212374 2.3515904	Vortioxetine hydrobromide is a hydrobromide obtained by combining vortioxetine with one molar equivalent of hydrobromic acid. Used for treatment of major depressive disorder. It has a role as an antidepressant, an anxiolytic drug, a serotonergic antagonist and a serotonergic agonist. It contains a vortioxetine(1+).
71728346	2.432116 4.2627525 -2.6455956 -1.7321573 -0.9093469 -4.6622653 -4.831312 2.0363545 0.85173756 2.6057622 3.932715 -5.1697226 -1.6181701 8.782868 2.624854 -0.043075804 6.964466 0.8851998 -9.521271 4.8199177 -3.673554 -6.3063617 -5.1282516 -3.188085 -2.4338887 1.6132475 -0.47301024 9.4002075 -1.0728481 -1.7893054 3.043157 -1.039175 2.166167 4.7496963 5.1170716 0.25016487 0.61062384 2.1502447 -1.6954573 -3.26282 -4.2681 1.9861431 3.1218925 -3.032068 1.4712105 -3.6154325 5.063818 -3.2238107 1.4288465 6.7449327 3.8828847 -0.9753223 3.4369636 0.990799 0.50909275 3.975836 -3.521655 0.2522323 -1.6322193 0.11792231 -0.38966835 -3.8467333 -1.6993986 4.2040977 0.096435234 -1.4535567 2.3092322 3.5052543 0.16289301 0.7916636 1.0218104 -0.16964383 -1.1795866 0.17198901 1.5193814 -4.9316273 -5.039803 10.527265 6.076018 6.399822 -3.462089 -2.023652 0.75516146 2.9577765 2.3804154 -4.385508 1.7079123 -3.9686503 10.583975 -5.7894382 0.30865073 -2.1002188 -2.528419 0.032815747 -1.3321943 2.7853749 -1.1612133 0.90857357 -1.5530373 -0.394695 1.4515285 -7.7347016 -8.197115 -0.27067655 6.0323386 3.114152 -3.3064957 -3.396864 -1.5347191 1.6222885 -3.6302998 -1.0138102 1.5481226 0.18694155 8.374748 -4.875823 0.14869954 -1.1561953 4.849614 6.448945 2.9754543 2.0719082 -4.7707705 -2.404145 6.7563214 -8.777833 7.704737 3.9375277 -3.864003 4.712566 2.899492 1.1420778 -8.748883 2.666851 11.482651 4.1901507 2.7231617 1.6919258 4.269491 7.3411226 -2.9145133 -2.255939 -1.1131074 4.1617537 4.494054 -4.0879126 -3.6295407 5.274734 -6.3571873 1.3378627 4.0626087 -1.2314833 -9.988488 2.264609 -2.1149204 0.025973156 7.308415 1.4612308 1.3873444 -5.7220435 -5.3034606 0.6860481 -4.4298563 -4.424202 2.0358253 -3.4655776 11.234083 4.6440177 -2.3076456 -4.205194 -1.8759129 2.7655003 4.4737444 -1.9402199 -2.1465964 -0.7251781 0.09676246 3.5627875 -2.7318056 3.6965098 0.6612355 0.24783686 -8.077097 -1.7093732 3.3227038 -2.335347 -0.95188504 0.7486995 0.89411473 2.467137 3.1630783 2.2175941 1.495492 1.3906889 -3.8395314 0.21014556 2.1655903 -2.2465153 0.56418735 1.2442286 3.1992893 -5.8078737 2.5308814 5.9821067 0.98952174 1.311711 -1.2395965 -1.7289952 0.8543596 2.7118514 1.0556365 1.4093691 -0.20633805 -3.6500275 0.9977407 1.8119004 1.4637454 -1.7495785 -2.2976398 -1.6487044 3.6083658 -6.6709213 -3.200861 0.14101914 -3.6300356 -4.0750637 -0.6418993 -2.660626 -0.100731134 -1.3704057 1.2682029 1.768655 5.351763 -0.12343932 -1.8331857 0.9261461 1.8075686 2.2533715 -1.3177875 -4.3780107 -2.2136247 -6.6960254 -5.973861 0.4542966 1.5507743 -1.0004725 2.8569329 0.31006545 -1.9610362 -2.600598 4.603584 5.935608 1.5108774 3.5659268 -1.480924 1.3848221 4.3436904 -6.698065 -1.4640743 -2.78335 -2.8185463 -1.9098138 -3.80056 0.81087166 -6.712712 -1.2805719 0.24392948 -1.5417048 4.429419 4.751271 0.90657157 -2.8711584 -0.8611377 5.3568916 8.001855 -2.1399858 0.88585526 -0.09691946 -0.79125655 -1.7379227 -9.220454 -5.9413223 -2.3178847 4.759709 4.8547316 -7.0277133 -3.3559704 -2.7324333 8.9204035 2.3015203 -0.45493788 -1.4687822 9.12846 -1.771475 1.1580268 -8.633002 3.345424 -5.133568 -0.43104345 5.5067086	Asperentin is a member of the class of isocoumarins that is 6,8-dihydroxy-3,4-dihydro-1H-isochromen-1-one substituted by a [6-methyltetrahydro-2H-pyran-2-yl]methyl group at position 3. It has been isolated from the fungus Chaetomium globosum and Aspergillus flavus. It has a role as an antifungal agent, an antiplasmodial drug, an Aspergillus metabolite and a Chaetomium metabolite. It is a member of isocoumarins, a member of pyrans and a member of resorcinols.
86290081	14.116734 25.950117 9.099367 -14.068869 1.6753795 -27.473158 -7.375013 15.499599 -5.1408124 14.920598 26.030819 -16.850906 -0.83607465 3.5234463 0.806482 -12.382425 5.20296 10.645711 -34.66573 9.814828 -18.884026 -15.765801 -9.255664 -24.162027 -19.238918 14.243591 2.0593622 24.70268 -14.1393385 -15.554104 -1.477205 -12.026714 -5.246614 15.107655 33.207123 13.56553 -3.6326842 31.76769 -4.284805 12.129274 -12.668239 -15.498348 -7.3675323 -11.918008 -24.524656 6.2895575 1.5963949 5.413443 -8.345964 13.612112 31.757954 5.0918403 22.853552 13.752758 22.471256 -16.913176 -1.0284479 -0.7990741 -11.710934 -11.503876 5.205851 -26.472328 1.9698 31.390997 9.637844 5.3665185 5.9403496 -1.1080112 14.354505 -15.186437 3.408531 1.5355318 -21.192556 11.995802 -4.2912674 3.1977823 -20.676165 19.586498 7.464422 6.754434 -14.774631 -10.662527 -1.2084533 13.147792 3.5163832 -1.0842805 15.50505 11.451951 30.66969 -15.446835 3.3341177 9.180814 14.669079 -5.4714603 -9.511367 -1.2213496 18.452038 -2.478251 15.115825 10.328412 20.470808 11.069295 -19.11935 -4.7858677 -20.025753 6.4525895 2.7781749 -3.2650912 14.408239 24.133049 -19.87427 5.2200336 -18.749828 -3.0283496 13.951738 3.8790567 -12.077069 6.3497014 22.711294 19.665586 37.76704 3.1253705 -23.314882 -0.46860668 17.737 -46.91039 30.013214 34.114372 -4.5430613 26.492355 24.764498 -11.573952 -17.328787 18.03506 30.421785 -2.2515247 20.50309 0.37618744 35.34947 12.602614 -10.066622 0.056448832 0.40188655 13.1114 35.891468 -37.66953 -7.451692 37.159103 -23.981302 2.541458 13.488631 4.3939085 -27.880863 -1.478094 -6.630492 11.985856 20.79748 30.661 41.424625 -6.7806115 -29.849981 12.980717 -19.441917 -13.845213 20.916231 -5.7336946 25.432018 22.3213 -25.182882 13.5547085 16.931566 28.18313 2.9862766 0.58650804 -4.8934956 -2.2405388 36.952095 14.9140415 -9.819663 -19.891861 -4.544336 8.598672 -15.518016 -1.7972472 13.11758 3.5342307 -0.9476915 -3.3960156 13.17908 14.355894 6.815056 35.128628 2.6912692 0.22482954 -4.425888 6.564783 11.499168 10.826322 2.0540173 4.2823725 -17.57027 -4.4558754 14.179194 16.432623 13.296788 -6.1395693 1.8775566 0.7988956 10.447377 12.9195385 -9.824809 -2.6066785 6.0636506 -17.76844 -3.5278752 -2.7741137 -5.9855504 -5.1301813 27.836613 -7.3092995 -13.385186 9.394887 -14.211313 15.007848 -37.469467 -4.457936 -15.020289 -1.9372288 -10.727202 11.114972 4.7972674 12.310318 -6.951766 -10.702904 4.2484074 -0.00070142 35.437126 -9.11718 -16.078812 -6.8555937 -0.21376568 -2.6311169 6.0844145 -10.696843 15.312656 7.2980857 -0.54504764 -2.3517444 -3.7706876 16.788017 16.209312 -0.8131685 -2.6354895 3.3834424 9.260317 -0.87087363 12.633309 -23.18257 -16.421621 -6.3105044 5.109882 -11.240709 1.1037639 -11.9313545 16.960583 -2.938397 4.781895 -9.620754 20.0665 -9.697375 -9.7553215 0.7097039 9.884887 -3.122825 13.69105 33.23003 -4.653125 -19.699808 18.267921 -2.049961 -1.6126891 -5.1302686 -15.530881 -2.3886745 22.688597 3.6814094 5.251527 -15.747321 13.42871 10.385508 19.67457 3.2345173 19.93232 -5.4298463 12.974871 -15.988857 0.27791613 3.6303675 11.0344305 12.841637	1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1D-myo-inositol 3,4,5-triphosphate)(7-) is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It is a conjugate base of a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate.
25200639	1.6722693 5.013168 -1.7808685 -1.5988724 -4.5275993 -5.946957 -7.8483815 -2.3920116 1.238858 4.0594807 7.9897146 -5.2622747 2.425042 13.293341 6.724483 0.9277258 8.141759 0.052459568 -9.742276 7.8430276 -2.0935657 -5.3914437 -3.325445 -4.585849 -3.3049932 -1.6927791 -1.705513 13.408892 -2.1451468 -2.9810193 2.6949325 -2.3176484 2.0164626 5.794549 5.219985 1.0296495 0.55696386 4.4997606 0.37683865 -3.2346735 -1.9351393 3.8468764 5.147626 -6.4117765 4.0167866 -7.427881 5.859722 -6.4698153 0.69615394 5.0857983 7.6589317 -5.961187 4.755647 2.7871299 0.7920816 4.5844955 -4.134569 -0.1800681 -4.129186 -1.3439226 -0.48443583 -3.5906758 -5.7608786 9.436028 -0.70122874 -2.2327735 0.21257755 0.20669022 0.5507525 2.280083 -0.258218 1.046447 -2.8890386 0.27948308 1.0821278 -3.2256982 -8.353591 11.9281 7.6499143 9.377287 -2.0676754 -2.5555785 -0.8724844 4.5956464 0.7731443 -5.1494536 -1.0127575 -7.096178 13.736796 -3.8380952 -0.41899645 -3.4110205 -0.47449473 1.4638692 0.4492979 4.3181086 1.6267368 1.5294223 -3.45729 -2.2652235 1.2947605 -9.702338 -8.49451 -1.7838246 3.6506507 4.799016 -1.4778012 -10.274996 -0.7589966 4.071506 -4.3240604 -0.8000807 -2.2400043 -1.0533336 8.96742 -3.2050533 0.918101 0.98421824 4.517037 5.452854 2.9122467 1.2055023 -2.1010654 -0.9576234 8.859509 -11.281016 8.81566 3.4896154 -3.2037456 5.5467043 3.693977 1.2665906 -10.934374 2.7054183 9.95483 5.558956 1.465482 0.6224138 5.4676723 8.996489 -5.731827 0.08677768 -2.4012563 1.8721712 6.309244 -8.354808 -3.987259 1.9177476 -4.958774 2.9763765 2.3163862 -2.766421 -12.048059 3.2452435 0.3143086 2.2109294 4.9819417 1.9088292 3.759516 -5.347506 -6.0903215 2.0513875 -3.9462276 -2.7211587 2.3789146 -3.944631 10.236283 6.9720674 -6.4387536 -2.1885388 1.9053768 5.3778 2.968348 0.7184266 0.345779 -1.6409664 2.0346165 6.2437005 -5.2309012 1.1191537 2.2978895 1.9495462 -7.7693844 -3.6577532 4.188664 -3.5219176 -8.5499935 4.385859 -0.20511283 3.1313417 4.5916348 1.7109789 2.7936385 -0.8649076 -1.2520925 -0.79980654 6.3238378 -3.9296906 2.3276584 1.9844031 4.3448377 -5.4766307 5.1831803 5.3376594 2.626863 2.5196989 1.212614 0.0110782385 3.6820257 6.450061 -2.516068 3.1002204 -0.6700403 -3.6327114 3.5630734 1.99183 -1.5983489 1.7754693 0.8582834 0.12918821 6.5737405 -7.26415 -4.1704254 0.48945644 -5.0840297 -4.979889 3.3235304 -1.4456072 3.370981 -0.35997686 4.84804 8.185917 4.112604 -3.8093054 1.2808461 3.2366629 -1.9111246 1.4313508 -3.3660388 -3.9782054 -1.7010138 -4.2215652 -3.8822515 0.45470998 -3.360481 -2.5122948 3.242012 1.5963787 -4.104294 -2.4248927 -0.8899658 5.2257485 4.6460905 -0.15057175 -1.0046725 0.7147335 1.5382357 -6.251865 2.6420557 -2.2248328 -4.959488 -1.7443074 -5.9617796 0.19518428 -7.285293 -2.1091962 -1.7218848 0.37370208 3.0134087 3.0616977 2.6573985 -4.907556 -1.4728808 12.089313 8.579765 -7.0144644 2.2073476 5.3178062 0.6159243 -3.3953445 -12.986864 -5.7890353 -9.070922 6.0975943 5.655683 -6.9999065 1.2076677 -0.10617694 6.2392673 1.4791251 2.7652016 1.0162028 11.798754 -1.8432292 0.5664601 -8.109815 1.2924062 -3.8909314 2.0938275 6.2754908	7-O-acetylsalutaridinol(1+) is the conjugate acid of 7-O-acetylsalutaridinol arising from protonation of the tertiary amino function. It is a conjugate acid of a 7-O-acetylsalutaridinol.
9966159	-3.151254 4.868855 -0.5674622 -5.6467443 1.9123825 -8.446733 -5.288474 3.942628 -4.60768 0.76773226 4.183052 -6.146004 2.468045 2.998677 1.5185446 -2.5978851 -1.3710822 1.3857162 -9.252889 4.9907727 -7.5083246 -2.3280954 -2.5408318 -5.896033 -1.485593 1.3782585 0.06234026 3.6667626 -3.9564245 -5.6625075 -0.78256166 -2.6507018 2.9508405 2.0457225 0.012544956 3.6367464 2.6464732 2.6996088 1.4798099 5.0019298 -3.5149567 -0.13310558 0.043318927 -1.6814947 -7.286879 -1.9551542 3.804539 -0.055411253 -2.7467244 3.6233 5.5521474 1.9984154 1.3637213 3.3008134 1.2155125 -1.9828796 0.8352771 -2.3061366 -4.179262 -1.4500384 -2.6423771 -2.3472195 4.3759756 3.6561964 -4.2814803 4.34143 0.28884208 0.6672564 -0.5140364 1.8175491 -0.664673 5.961348 -4.6284137 -0.7297835 -3.385108 1.3684 -3.9570608 0.7563886 1.8885245 7.7410975 -1.6875057 -1.9556972 1.5010659 3.241324 0.4565405 -1.6181159 4.3956747 1.2566379 4.86923 0.11424506 -2.1645944 -3.1569307 -1.7259333 1.7296917 -0.6514774 1.0685359 -0.9080746 0.8224827 -7.971989 -0.41841298 -0.36637038 1.1580555 -4.153059 -4.9998264 2.4221625 -2.8463767 1.3596537 -2.3949835 0.023796752 2.8133736 -2.1425388 -7.2426467 -5.0705214 -0.73570704 3.58256 -3.1693335 5.8684564 3.988877 3.7355754 5.0689526 1.3438663 -1.1573671 -7.0833797 -0.12714054 7.2065587 -6.226884 6.802507 8.205559 2.6655912 0.12328682 9.345222 1.6511815 -7.0506005 4.0312977 7.7774663 1.5132746 -2.8947954 -5.810761 7.4270926 2.7990596 -0.6658594 -0.58567405 2.7510233 6.5078855 10.95438 -9.936977 -0.19424406 2.425821 -8.04051 1.9875315 7.3551993 -2.3281927 -10.5482235 0.72686774 -1.6000208 0.17199261 6.224091 1.4782269 3.8150458 -6.2084584 -3.7954066 1.4277622 -4.183284 -5.7737684 3.6427875 -7.915411 11.315639 2.4262109 -1.9788555 -1.7134682 -3.645659 0.49604 5.4830103 -1.1997712 2.030966 -4.790123 9.154154 3.2625659 -7.8666043 -7.854681 8.355301 -2.2590976 -5.292379 0.055014938 8.460334 1.4324187 -6.0692263 2.5372703 0.64033324 2.1657064 11.779739 3.2624035 1.050147 -5.800996 -5.0004086 -0.08193232 1.4664569 0.6975093 0.05878148 -3.8956766 -1.0588595 -8.99208 2.3709807 1.9790344 -0.721084 1.235516 3.96939 0.92460245 7.567289 5.593582 1.8765595 5.7221665 2.3249362 2.5437768 4.8925123 2.961565 -6.2081776 3.216698 1.6922514 -1.6444325 1.2527581 -4.9609632 -6.1101527 -0.34587336 -9.463602 0.6312247 1.7242379 -1.9808131 -2.819412 -0.0076130256 -1.2594182 7.1435127 -1.9921604 -3.3451853 1.0373082 1.9150109 0.7445673 0.3463898 1.5408646 1.2742759 2.5376067 -3.0119548 -3.1653113 -0.64655083 1.7937729 -4.708466 1.5128365 -0.5948756 -4.91066 2.8930302 4.6772814 6.1119013 0.84260046 1.6964493 -5.887515 1.8616908 6.948015 -6.756238 1.6357393 -2.9221935 -1.0733144 -3.9841905 -3.7228348 1.9372162 -3.0109603 -1.0240834 1.3520892 2.452236 4.0612006 0.75067085 -0.8586828 0.2948677 2.4141848 7.8438683 10.409871 -5.6748986 2.4254045 3.3901 -3.5539198 -2.1212363 -4.8952312 -5.2774744 -4.214311 6.405845 6.953245 -3.4412546 3.5591538 0.24610114 3.8069696 -3.00833 8.196662 0.38245562 4.4935474 -3.9403377 -0.7582596 -3.5164244 1.0922934 0.565252 2.7447507 3.0608842	Phe-His is a dipeptide composed of L-phenylalanine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-histidine. It is a tautomer of a Phe-His zwitterion.
70698335	2.1763966 4.6535997 1.2051287 -1.8714218 -1.885725 -6.2128406 -0.52915365 3.390689 0.56316173 2.595011 3.981965 -2.5605721 -0.3231418 -0.9943648 -0.83123195 -2.710334 0.12245363 -0.16012493 -5.8813305 2.2066414 -4.402404 -4.9864435 -3.2109144 -2.93109 -4.168033 0.6544007 1.5025321 2.9116852 -2.7409413 -3.369843 -1.2807182 -2.3858864 -0.32707715 2.5736113 3.4776514 2.9702954 0.5538558 3.1335027 -0.62695473 2.554543 -2.3005013 1.0445447 -1.1940758 -2.4598002 -3.3007908 1.9984605 1.6761222 0.11386831 -2.0827506 0.6414647 5.976788 -0.29013246 2.544506 2.651007 4.2573237 -0.69270545 0.5114604 -0.99192417 -2.3990054 -2.0193663 1.0289081 -2.637233 2.4126408 3.225529 -1.2675215 1.9299339 3.179675 -0.42691574 2.200763 0.28055435 1.2042364 3.334371 -4.866315 0.4737128 -1.4670805 -0.40238562 -4.7675567 0.15962473 1.5870688 2.15141 -2.215395 -3.4173307 -1.186659 0.15949261 0.9715137 -2.040934 3.2582824 2.8364847 3.7373679 0.3791402 -0.94140506 -0.040287 0.45752802 0.95444095 -2.3501236 2.3779287 4.648197 -1.2009563 0.37986326 -0.33590874 3.781666 1.3815975 -2.832045 -2.8293178 -2.6068597 -2.1432214 -1.735031 -0.75455517 1.5623242 2.8880777 -2.7225378 -2.590786 -2.7757022 0.95619494 3.6157413 0.6773898 -0.6114257 0.113120705 2.5719483 1.8553315 3.6711164 0.040070444 -5.691655 -0.49327022 1.4060036 -4.0858426 5.552668 5.564564 0.3788905 2.90463 3.4957387 1.100297 -4.8395944 3.4197192 4.8960943 0.34469676 2.4101455 -0.062226653 7.2083297 1.8735254 -0.49580708 -1.1160812 -1.667038 3.634183 5.911497 -6.6984153 0.36869997 4.812785 -1.9847593 0.9320446 1.6466343 1.1044508 -5.3783345 -1.2840273 1.7699101 1.3554807 4.4216294 4.140009 4.260748 -1.1310327 -4.6371336 1.9379495 -2.5507278 -2.8012252 1.4279779 -2.9552212 5.059408 1.6538254 -5.7679343 0.7491122 1.7936507 5.3811927 2.10088 -0.903836 -1.364852 -1.8494545 6.603462 4.9824653 1.1358551 -4.3065996 -0.10577357 0.25377357 -4.0555434 0.48249033 0.9324042 -0.048997663 -0.84404814 0.6399477 1.8572116 1.2335597 2.4016516 5.448612 1.7736192 -1.0665735 -1.8346121 0.32488889 3.1295645 0.8455324 -2.1328933 -0.7161059 -4.696811 -1.1251425 2.8259115 4.1449986 0.91513383 0.7154216 0.7690575 1.8660794 3.518811 3.8017185 0.99022746 -1.4446996 -0.5697509 -0.4953019 -0.29358587 0.63645303 -1.6937395 0.64351445 4.924154 0.5418335 -1.5867952 1.169188 -2.2801034 2.2965255 -4.209242 -1.4031351 -0.69321406 1.4912884 -2.5795782 1.4883994 0.45805377 3.389105 -2.0812771 -0.82477784 1.6258125 -0.71753204 3.0693836 -2.2213564 -1.8642077 -1.4830824 1.788296 1.1035645 0.7519528 -2.4327817 3.9371068 -0.7812401 -1.0221145 1.1659535 -0.166169 0.7621654 2.469521 0.5240055 0.36772215 0.62299967 -0.65055984 0.16393468 0.8641198 -3.2086058 0.41583356 0.12943366 1.0274065 -1.9945054 0.5550678 -1.6929842 1.5206337 -0.012826726 0.31941476 0.19912499 2.6008365 -3.1185796 0.40075117 1.237923 2.086054 -0.61849546 4.222827 2.5344007 -0.27983797 -3.876382 0.29382494 1.5007775 0.1977964 -1.0768075 -2.471166 -0.4021402 3.1706474 -2.3907027 0.66527283 -0.41397753 1.6231918 0.23145197 5.0589623 -0.117739886 2.6734672 -3.244086 0.3369397 -2.9403257 -1.9749464 1.0820128 3.248975 2.402536	(2S)-2-hydroxy-3,4-diketopentyl phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of (S)-4-hydroxy-2,3-pentanedione-5-yl phosphate. Major structure at pH 7.3. It is a conjugate base of a (2S)-2-hydroxy-3,4-diketopentyl phosphate.
14516	-1.6789604 2.4160833 -1.1208136 -0.099479854 1.5012157 -2.32759 -3.1064494 0.84837717 -3.660464 1.8079896 2.0916736 -2.3659544 0.7836423 3.4137855 1.7030861 -1.4571043 0.712105 0.15563613 -4.17369 1.8642445 -2.8733892 0.9426516 0.23133925 -2.6369538 0.0921686 0.37052158 -1.6874993 1.8394732 -1.2204511 -2.2793374 -1.9548767 -0.33979985 0.95827544 1.8762939 -0.12026452 1.2047744 0.38457507 1.4062359 0.70100313 0.29121053 -0.8994162 0.10580465 0.04265797 -0.41524214 -2.8678496 -1.6151468 2.9409845 -1.4074855 -1.0952631 0.65466475 2.787315 0.49825808 1.8418938 1.168726 -0.9133029 -0.278665 -0.8952832 -2.1008282 -2.9221814 -0.5913439 -0.06949066 0.21871087 0.7104489 0.87496316 -0.6953891 1.763247 -1.6392314 0.027234688 -1.2743173 1.188038 0.06879872 1.9407672 -1.8002667 0.43537802 -0.8462543 -1.0249279 -1.4186157 1.095694 2.1464336 2.4556608 1.955702 -0.7480328 0.6416156 1.3765278 -1.5640779 -0.58362293 1.3012534 -0.9784411 2.345537 0.4176707 -0.9881996 -2.9132745 -0.479438 0.8751832 -0.5111038 0.17226489 0.44137144 -0.39629823 -2.4286897 0.38125056 -1.0847682 -0.6999727 -0.9454031 -0.027056187 0.7443074 0.6873363 1.2935485 -1.5841446 1.6347032 0.88390887 -1.5221161 -1.2901264 -2.497959 -1.8398106 0.5148583 -0.8733428 1.901549 -0.21216533 0.34126756 1.8308444 0.9183742 -0.71092206 -2.2941806 -1.4721411 3.4140887 -2.8435528 2.1978693 1.2528567 0.93369424 0.7300032 2.5624084 -1.2420627 -1.689915 0.55641925 1.2969717 0.90861285 -0.9974506 -2.8490467 -0.6969486 1.1473498 -1.6405513 0.5187463 1.6088974 2.5333009 5.228312 -1.2187722 -0.53297335 0.46347195 -3.189263 0.36976552 3.6207078 -3.779697 -4.8169045 0.9890752 -1.1314981 -0.5085809 -0.17815226 -0.55633235 1.0407721 -2.984582 0.48847413 0.38494512 -2.0802948 -0.80802435 2.667188 -0.25307405 3.579344 1.9228853 -0.3799427 -1.7416254 -0.321873 -0.70070803 2.4970555 -0.27714264 3.1449175 -2.3701591 2.8782067 -0.7227762 -2.7963398 -0.88770545 3.5791626 1.2609736 -1.4452622 -1.7535293 2.4548323 0.8296566 -4.666307 0.80293363 0.39902017 0.03408722 4.7496686 -0.21389383 -0.22266144 -2.2701235 -2.8137834 -0.9546021 0.57589364 0.5922808 0.32368308 -0.8330086 -0.29245317 -4.146276 1.1319268 0.97228384 -0.22689335 -0.10517755 -0.39543772 -1.5891893 3.2000363 1.564751 -1.2113752 4.562593 1.0260085 1.3236839 2.5885394 1.1618162 -1.5688425 1.8489614 -0.122808434 -2.2269948 0.64889085 -3.6844857 -2.1832 -1.6474545 -4.028403 -0.32309198 2.962747 -2.028297 0.087431945 -0.6818781 0.28297755 5.0321546 1.1659459 -1.4396173 -0.23126301 0.5302112 -1.3921674 -0.25527212 0.9471798 -0.64719814 0.1643429 -2.055471 -0.6541873 -0.58612764 -1.7036575 -0.9322578 2.1639662 -0.9379264 -2.2425966 1.9660138 -0.28989345 3.6213713 1.756631 0.20850597 -1.9386683 0.6439055 2.3087533 -2.4978497 -0.25098953 -2.8267922 -0.5634917 -0.86012155 -3.1662805 0.7493802 -1.8494971 -0.94713366 -0.20125945 1.0942945 0.6841816 2.7074153 0.52181625 -0.7230451 1.8313935 3.8558476 3.4392765 -2.3208244 1.6196187 3.231986 0.93534064 -1.4369239 -3.6307743 -3.7785442 -3.40517 2.7450244 2.368514 -0.25905737 2.7593534 -0.4638773 1.8998286 -0.24729383 2.2169547 0.81128883 1.8731784 -1.351259 1.0141857 -0.91428715 0.40667942 1.5526124 0.17235813 0.9141836	(methylsulfinyl)benzene is a sulfoxide resulting from the formal oxidation of the sulfur atom of thioanisole. It is a sulfoxide and a member of benzenes. It derives from a thioanisole.
439685	0.5787702 2.4915597 -2.342088 0.17956035 -1.8839134 -2.5121388 -0.58067036 -0.26534986 0.21286078 0.17142649 -0.742385 -1.3398143 -0.4274511 1.2137786 -1.4572878 0.3414947 1.7294912 1.030768 -1.525404 2.2330897 -2.4371653 -1.2904938 -1.5325305 -1.5621402 -1.5570941 0.4928195 -0.408676 1.9741997 -0.9429046 -0.55555177 -0.653714 0.34569758 1.7621467 2.8552878 2.5758483 1.1881046 -1.0335203 -0.23500994 -0.034154356 1.3708662 -0.95848024 1.1941224 0.46563143 -0.03893785 -1.1933398 -0.8428996 0.62073463 0.4508373 -0.9796032 0.7237057 1.1389031 -0.3545918 0.25873908 1.4638108 0.47264615 1.3220654 0.21067333 0.19235179 -0.8912826 -0.15385166 0.29299933 -0.3323858 0.05920192 1.4329692 -2.0718088 0.80877006 1.3291547 2.6693163 0.28563252 -0.12756565 0.3518437 2.6073399 -1.2591662 -2.32649 1.2048458 -3.357676 -2.2749705 2.4743314 2.1772332 2.5418537 -0.7520746 -2.9450622 -0.08671721 3.1438608 1.6684549 -1.7325631 0.31224877 0.20794946 3.3473125 -1.9973907 0.10085222 -0.8966158 -1.4357233 2.0039117 -2.0282052 1.9226569 -0.5312216 -0.6447637 -1.3751163 -0.76752424 0.26148862 -2.8704236 -3.0554562 -0.8297894 2.880544 -0.31040853 -1.9489932 -1.7424879 -1.6644808 3.0033596 -1.4536784 -1.2705333 -0.14825001 0.13759634 2.0079224 -1.7664573 0.74889594 0.19902939 1.8032333 2.0698452 0.47374374 -0.17704123 -2.7610478 -1.7988334 2.7706969 -2.658392 4.770169 1.8561145 -0.6043385 2.9716628 2.069814 -0.15123548 -3.2175431 1.8259622 4.8677635 0.93489075 2.5048919 1.368182 3.5867927 2.6389713 -0.7825247 -1.2864578 0.30633754 3.0455024 1.9286624 -1.2525206 -1.889709 2.8400254 -1.103447 0.2590474 -0.05427894 -0.28244418 -3.2302177 -0.28213125 0.5412664 -0.9626177 4.022864 0.5903054 1.8544337 -2.0627384 -2.955924 0.90379614 -3.8141024 -0.68477106 -1.1902182 -2.7172747 4.442527 1.5417448 -1.4595929 -1.6756083 -1.3442273 0.92120147 1.7844007 -0.37670147 -0.55171764 -1.2371267 0.97771317 3.3899765 -0.7504485 1.29262 0.6203272 0.18306462 -2.937692 -0.5437505 2.0798028 -1.2975382 -0.33517125 0.74291015 1.227438 0.35444358 3.8453293 2.4585795 2.809059 -1.3336182 -1.7148974 1.0453387 2.546391 0.31754714 -0.376907 -0.35082626 -0.32577673 -1.5354989 2.0519555 3.273366 0.38526568 1.7509309 1.4986453 -0.3737147 0.33371747 1.9251313 1.5763934 0.7101755 0.5963995 -0.21784902 3.368976 1.0397208 -0.7565695 -2.2058244 -0.65800214 0.53452665 1.7338457 -2.2923007 -1.6251197 0.052660402 -1.7245257 -2.2668438 -0.006960407 -0.25101036 -1.4995402 -0.42503983 -0.60381484 0.21057373 0.7288226 -0.17231204 0.51937085 0.8790644 1.2329283 0.2536728 0.7021366 -0.92596555 -0.71198046 -2.5997236 -2.2187734 0.92488253 -1.324095 -2.145659 1.4763831 1.0859128 -0.37161395 -0.7360753 3.3216934 1.0481929 -1.2977289 1.1003249 -0.85481006 1.9307766 2.852139 -2.2393405 0.55132544 -0.6200755 -2.0152528 -1.1873147 -2.472814 0.7061627 -2.99005 -1.4690259 0.67888063 -0.07182115 2.190197 0.20448086 -0.5101665 0.48988554 0.031610727 2.4603102 1.5553924 -0.83829117 -0.271221 -1.041298 -2.0125072 -2.3001838 -3.6225328 -1.4261643 -0.019168913 0.42553243 1.1171387 -3.1625316 -2.0412314 0.5141241 2.695633 0.4480452 1.4060662 -2.5714207 3.2461908 -0.8525873 -0.6439754 -2.9909432 0.92909974 -1.8742744 1.0265946 1.6514212	5-oxo-D-proline is the D-enantiomer of 5-oxoproline. It has a role as a metabolite. It is a D-proline derivative and a 5-oxoproline. It is a conjugate acid of a 5-oxo-D-prolinate. It is an enantiomer of a 5-oxo-L-proline.
3135	-2.6081717 7.160004 -5.3238482 -0.6995924 0.67571545 -4.4615393 -6.1195 2.1967065 -6.096359 2.796379 5.129967 -5.856956 3.2209911 7.8979225 5.0404906 -2.1130922 2.0111234 2.3361163 -8.680949 3.3291376 -3.4552047 -0.9374284 1.7025907 -5.8208604 0.5249181 -1.2454219 -1.7853298 4.933938 -0.94191694 -7.6992025 -0.7065315 -0.32445902 0.92830807 3.8957524 2.3518221 4.6228833 0.91688997 3.3942754 -0.40932626 -0.6703593 -0.6418787 1.892619 2.7109904 -5.9774175 -1.7256956 -1.6261554 5.849373 -3.233192 -0.17928034 0.17253667 7.14857 -1.6312352 3.7124853 3.1308432 -3.2674308 -2.002356 -2.4912677 -6.0256987 -3.7371469 0.21964212 -2.7865753 2.7024329 -1.2775463 2.6202292 -3.1742265 3.3273373 -0.86345094 0.31009832 -2.6922386 -0.18778154 0.3738885 2.1117873 -2.4199133 0.10103409 -0.99369013 -2.324324 -3.8877456 6.288652 9.027392 7.8900847 3.8979113 -3.200539 1.8715489 2.091388 -0.6510234 -0.5772867 2.2973018 -2.5045507 5.3294535 -3.0066352 -1.0845999 -4.8086467 -0.30252105 -0.11376454 -0.31971264 1.8346819 -0.61885417 -0.79396373 -4.50222 -0.8974863 -4.1643534 -5.7401795 -4.1486855 -1.3647177 3.8023887 2.156991 1.5809033 -5.472622 0.79672456 1.2137585 -4.2373605 -4.2455125 -6.6497087 -4.9869447 5.34314 -1.2356639 3.1861956 2.213641 -0.75739765 5.5782676 3.0460827 -2.179505 -4.8782864 -1.0674834 9.259825 -8.489727 5.774606 5.1571503 2.0440319 2.917808 6.58172 -2.3401852 -8.602504 0.43404755 6.301947 3.4970965 -1.2955875 -6.304913 -0.2547189 4.665126 -2.540957 0.3775114 -0.3667513 2.4483948 8.071132 -2.8983235 -0.5663465 1.1154921 -4.6516743 0.81231666 8.229745 -6.552702 -13.986873 3.340934 -1.5251038 -4.1154747 1.9170476 -1.6907463 0.8276553 -7.9160223 1.3690907 0.35662577 -6.3447585 0.14923343 6.0158114 -1.495978 8.828357 5.920375 -2.2677913 -2.557221 -0.50327694 -0.18345231 6.034732 0.28999358 4.506824 -4.251917 3.9814188 -0.42039794 -5.283402 3.257307 6.245135 -1.3988551 -5.90005 -3.6887438 3.1368515 -2.8508108 -9.48791 5.0196233 -2.1679337 -1.7756789 7.8458157 -0.4744819 0.6050496 -1.226194 -3.5096939 -2.5050864 5.341297 -1.691005 -0.9601944 1.4184746 3.0964181 -9.653965 1.0590459 0.67574334 2.6059115 1.9288263 1.7009358 -5.3324437 5.8971033 1.2187645 -0.4089002 9.893824 5.800488 1.2905903 7.246595 0.7206404 -0.16072711 3.778016 -1.2173612 -3.431003 1.9973037 -9.715698 -5.9760385 -3.5834796 -6.88409 -0.20448467 6.440671 -3.5054016 2.116333 -4.3309507 3.212749 9.642131 3.5669584 -2.6201215 -1.8278201 -0.3306451 -4.102505 -0.4307944 1.3762212 -2.2135692 0.209126 -5.7909226 -3.2150333 0.2968566 -3.5590816 -2.61565 3.4257536 0.93800974 -4.6730504 3.4557104 4.207974 4.934799 3.3971634 0.40105185 -2.881502 -0.21792348 4.8234763 -3.527821 -0.41182876 -7.2972393 0.30100793 -2.760219 -7.398567 2.378001 -7.4784565 0.419195 0.17159402 0.99956506 1.1796994 6.2208686 1.12854 -2.1365166 0.82328963 8.416551 6.958198 -5.138463 3.308612 7.4262857 1.7787616 -3.9511204 -9.909308 -6.984499 -4.258017 8.653452 2.4141645 -2.1724122 4.5398498 -1.0577987 4.6953254 0.966427 -0.6392523 1.619441 6.288347 -2.0679445 3.1227896 -3.662643 4.1119933 1.6946472 1.2728211 2.8686671	SU4312 is a member of the class of oxindoles that is 3-methyleneoxindole in which one of the hydrogens of the methylene group has been replaced by a p-(dimethylamino)phenyl group. SU 4312 is a vascular endothelial growth factor (VEGF) receptor protein tyrosine kinase 1/2 and platelet derived growth factor (PDGF) receptor inhibitor. It also inhibits the neuronal nitric oxide synthase (NOS) and exhibits neuroprotection against NO-mediated neurotoxicity. It has a role as an angiogenesis inhibitor, an antineoplastic agent and a vascular endothelial growth factor receptor antagonist. It is a member of oxindoles, a tertiary amino compound and a substituted aniline.
124202053	3.2019649 8.990147 4.6618447 -10.161388 2.686588 -6.800879 -5.128558 5.6882772 -2.8581002 6.101738 6.7660093 -8.956632 -2.621697 0.28686187 -1.7238656 -4.9021983 0.92042035 4.5523844 -17.410133 4.2590694 -9.175887 -8.174195 -5.1919403 -17.941433 -7.863558 8.190656 0.22494432 16.215963 -7.486335 -8.027004 3.382986 -6.277471 -1.8759614 8.825757 14.900842 5.096579 -6.241987 22.908993 -6.4672894 4.80172 -8.0573635 -8.155984 0.1913003 -3.4851294 -12.130874 -2.4992719 -0.6990597 4.882363 -0.89378667 15.54137 9.779803 0.32103363 8.504147 3.2352638 6.735559 -7.7391777 1.7229735 0.52912325 -1.3414078 -5.2079964 -3.6646712 -14.310581 2.6078086 17.894398 5.7564054 -0.97141767 2.7643235 -4.6226983 5.799813 -2.3705542 -1.0143484 0.39142355 -6.317359 9.030231 -4.096789 0.27037543 -7.5156403 15.219459 0.50810647 1.8582654 -12.224419 -4.9083858 0.50892997 3.980645 3.1565642 -1.3368855 5.9363303 6.8376102 23.622307 -8.306714 0.55930424 4.635006 6.273829 -1.437475 -1.8867608 -2.9247181 3.8302646 -4.0326285 7.427575 8.079273 9.86897 5.1032286 -8.89326 -3.8873434 -7.9052463 6.7831507 3.8501103 -0.14007895 3.2966595 15.878841 -9.523758 5.8008947 -11.180411 -1.5348905 9.401745 -3.254641 -4.743044 5.237575 7.820059 14.243561 15.866393 6.407234 -14.644164 -1.8274513 5.920222 -26.598553 16.684095 14.810686 -3.0149152 10.437066 14.404202 -9.518107 -9.589754 12.504281 14.980364 2.9791453 5.337748 4.0838513 22.163975 5.0463047 -11.494842 4.216797 -0.10948697 6.9421096 18.626892 -21.357449 -7.658196 20.519442 -13.72109 4.559397 8.381402 3.3170466 -6.42115 3.5188391 -7.3365273 9.91317 15.320995 17.843718 24.766045 -3.114303 -19.822582 -1.3766669 -11.661818 -9.370298 11.699965 0.10665495 16.82272 12.321657 -9.88337 11.227835 11.732523 13.183618 1.372519 -2.9350977 -5.0793686 -3.154799 21.72202 11.310177 -16.820915 -17.376253 -2.6488051 0.6923163 -10.48348 1.359637 8.289361 6.09682 2.549431 0.5698201 6.371455 7.773804 5.8035274 16.852123 -2.6320486 4.2397785 -0.14952335 2.9571238 1.6621999 8.966923 6.3535886 3.4641767 -10.781355 -1.2104313 6.637279 12.91627 6.3238015 -8.566985 -1.7041607 -0.4140172 -3.9438508 4.757611 -5.9653244 -6.2401505 1.9547958 -14.842551 -2.8321066 3.6403148 -8.280088 -0.28142765 11.686634 -4.5110717 -2.4717612 5.7247334 -8.44138 9.775562 -23.714853 -1.3833948 -8.286684 3.540295 -4.5429196 6.2584705 1.2483978 3.217281 -4.9444857 -6.12485 0.4156646 1.3126079 18.10025 2.8378599 -11.050766 0.026710197 2.3149922 -3.9392195 4.2673626 -5.451488 10.355432 2.6702225 4.542514 -5.030349 -5.338644 6.492911 8.165284 -0.16863029 2.2639074 2.100809 3.3447964 -3.1823666 7.4234877 -17.08737 -9.390383 -4.195981 -0.12650537 -9.483143 0.19270512 -7.3352532 12.671208 -3.5196714 2.0078857 -4.7879124 8.382694 -5.177215 -6.8454733 -3.0901842 4.711104 0.6801101 13.22325 19.485823 -4.0863953 -12.343306 8.17511 -0.71078587 -4.3570814 -4.701897 -4.612833 -4.1487355 15.0315 -0.9023628 -0.44653332 -4.3816643 11.084 7.173672 8.002889 2.186177 14.899384 -1.9320059 10.239513 -15.132095 2.5208437 -1.6181664 7.0563607 9.11872	Polysorbate 40 is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a palmitoyl group. It has a role as a nonionic surfactant.
18407	-0.66396934 0.95059896 -0.61632526 -2.0657485 -1.5417292 -2.2430904 0.04485783 1.8605237 -0.7059855 1.407263 0.6269162 -2.11797 0.2841831 -1.144177 -0.39274463 -2.2592804 1.3840094 -0.19158696 -3.2278779 0.4956638 -0.9166229 -2.5113325 -0.92325276 -3.2413602 -0.5142261 0.8073255 1.2052269 2.7865615 -1.6372913 -2.9752226 -1.0318785 -1.7208434 0.8476151 2.5946069 0.8883338 2.1760879 -0.6271331 3.4097936 0.6664565 3.1045902 -0.8124956 0.4058203 0.34473324 -1.2035872 -3.643214 0.4887718 -0.26976767 1.1552019 -0.6198197 2.2556763 1.9642272 0.46790856 1.587172 2.998063 1.6784227 -0.16863891 0.2603993 -0.817571 0.37747237 -1.134086 0.2932043 -2.5791814 1.1416464 2.7060816 -1.752521 0.7180613 1.4562675 -0.13508846 1.6464462 0.42840797 1.614529 2.0674615 -2.6548977 0.5154677 -1.144256 -1.3423647 -1.8952472 0.68673635 0.8545148 1.0151286 -2.013406 -1.9965632 -0.71024704 1.7660626 1.6059599 -1.0062777 -0.37685063 1.4324987 2.057622 -0.830248 -0.540283 1.8914458 1.1743623 1.9296824 -0.29475337 0.1144689 1.1833206 -0.6748918 -0.17188405 -0.25566363 0.9770464 -0.42571297 -2.1593268 -1.7274759 -2.1458976 0.76872855 -1.2427998 -0.58388555 0.65855914 1.9523585 -0.87708354 0.3356563 -3.0370114 -0.39129585 -0.4333012 -0.3906657 0.791175 1.7900963 0.27324954 2.7536364 1.1802597 0.7181939 -0.8235407 -0.6931039 0.27526057 -2.7076423 2.721026 2.7091088 -0.15142834 1.6121881 2.8865564 -0.38166803 -2.7281885 1.5207044 2.3118 -0.021527149 -0.005231698 0.986447 6.4777236 1.4131783 -1.6376604 -0.029163308 -0.6910029 2.801858 3.4488246 -5.7638288 -1.6503618 2.2267072 -2.369633 1.0268012 0.19891384 -0.6412774 -4.0175686 1.0443492 0.021297708 0.31183138 2.9748518 2.8626373 4.4477396 -1.2251735 -5.1253047 0.81535435 -0.90428823 -2.5476658 0.7420859 -1.598514 3.064093 2.8461637 -2.6789217 1.6192819 1.0566151 2.1771827 0.9240882 1.1980693 -0.7482178 -0.61730784 4.630954 3.156753 -2.5792274 -2.951457 1.6402278 -1.0231185 -2.9667287 1.424389 2.2318454 1.4431506 -2.6461082 1.0921516 0.38050446 1.9640776 2.57201 3.4901063 0.8594169 -0.9481671 -0.8131165 0.103639476 2.1960766 2.0688827 1.1639371 -0.028060563 -3.072717 -0.40163663 0.95325625 2.649702 -0.94956577 -1.5927944 1.1517527 0.6223735 1.0141922 1.2611426 -0.093757644 0.688797 0.7406104 -2.4911313 2.4100246 -0.55578834 -2.5489812 -1.4025664 2.8894703 0.17568734 -0.555948 3.2516394 -2.9400172 2.4732647 -4.333128 1.1623728 -0.6248826 2.5975263 -2.1402566 1.3618474 0.6599087 0.59263444 -2.6424594 -2.1088939 0.4499051 1.1164715 2.4788404 -0.30282602 -1.7689713 -0.71666026 0.24275684 0.7848942 -0.30437222 -0.30411825 0.484075 -1.6336241 0.59704125 0.052551806 -1.8710517 0.67887115 2.8729188 0.12104286 -1.2058853 0.382545 -0.30552173 -0.63814735 2.684666 -1.2350749 -1.0090021 -1.7411178 0.6598608 -3.3683045 -0.17912498 -0.5875149 0.11803751 1.0592022 0.80023134 -0.9977628 1.7469054 -2.0515137 -1.8323214 0.053155504 2.5837295 2.6609704 0.82732826 1.859109 -1.6969093 -0.8141669 -0.33769023 -0.8567107 -3.4774098 1.5079179 0.67789066 -1.1453788 1.8361299 -0.56156373 0.3984715 -0.24494267 2.8667667 0.72475123 4.179082 -0.2798606 2.1495233 -0.70190006 -0.011283204 -3.1594026 1.4076713 -0.061518 2.7091005 2.1253107	5-oxohexanoic acid is a medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo monocarboxylic acid, an oxo fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 5-oxohexanoate.
50909884	-3.226224 6.6756506 3.3852956 -3.105444 -2.1829772 -12.679356 -0.8113276 -0.5156014 4.124406 1.5442824 1.6541848 -5.291878 -6.5634713 5.6364045 1.3887298 0.5113152 2.085527 -4.7339025 -16.610178 6.9601464 -6.04202 -9.500115 -5.123394 -3.9857762 -5.2456236 2.4605641 1.1707468 4.0602074 0.88087744 -5.57798 2.6228647 -3.5192914 -0.9792955 5.492922 11.282742 2.196731 -3.7870672 6.934242 -1.5348593 0.7144125 -6.1099176 -0.2477957 -2.4057202 -1.468167 -2.9330096 -0.41879597 -0.62316865 5.0110073 -0.57387143 13.363491 5.4232564 -0.3801937 5.5082207 -0.24230358 8.015648 0.3873095 0.6173242 6.1813335 -2.5280437 -2.1588438 0.53510576 -6.271108 3.8713732 5.6702504 -3.6790326 0.1938776 4.3259645 2.4533617 -1.5014966 -3.4804568 -0.012405336 4.758864 -5.678795 2.2982268 -2.0268824 -2.4967952 -8.406706 6.9807253 -0.296971 2.851251 -7.2410836 -3.856872 -1.6137637 2.9656806 4.050254 -3.4307218 5.9280353 2.809022 8.027936 -1.5336357 -1.2289001 -3.0895255 -0.7612441 1.4238393 0.8349433 1.5598459 2.0939875 3.5530455 -0.62649286 -1.3746122 6.447991 -0.6942757 -7.0753155 -2.8936586 4.3924775 -0.02020131 -2.8843312 4.5553646 0.08591949 1.6557014 -4.67979 -0.27937058 -0.20533206 -2.0923018 8.180482 -5.7068853 -3.8267398 4.2004805 5.4684668 4.8060265 5.2136536 3.6407602 -7.9560013 -1.2531315 2.155455 -9.657047 9.588687 7.3985066 -8.105662 3.7450464 1.3231052 3.2524736 -7.083746 8.182625 12.640419 0.8077633 0.7155885 -1.4780818 12.165099 5.560845 -6.105924 -0.42376444 2.084371 3.343154 13.276902 -6.2877965 -3.8906596 8.991251 -7.1918006 1.5342213 4.5423613 2.051169 -8.643091 3.6042528 0.43569073 2.9226947 9.728544 5.9580674 11.6777525 -4.0834994 -9.464584 0.894735 -3.586569 -2.5943518 2.9901423 -0.27259386 16.20763 3.0437522 -4.0783567 3.0678205 3.9572551 8.64179 3.6758626 -1.921747 -3.430203 1.0289636 9.35353 9.092604 -3.7584302 -4.733023 -6.2353106 -0.8244939 -7.326 2.3648493 2.0596633 -2.0445664 2.3623497 -2.609202 3.705182 1.4371291 4.81575 5.167581 0.8780285 1.373582 1.8998401 3.5619755 2.20751 2.0216484 1.185334 -0.061700284 1.2900388 1.6191669 4.73442 7.061293 4.7144723 -0.89976865 -2.9776957 0.25360638 0.5889855 3.3649926 3.706809 -2.1510878 -4.019261 -1.2016261 -3.8729348 5.2862935 -1.93153 1.5608714 4.5639424 -4.4136 -1.5806758 -0.7156602 0.8607531 6.297311 -4.8399663 -4.387789 -5.8254695 2.932434 0.019796409 3.8604734 1.6161678 1.6543181 0.07288082 1.4412967 0.3399127 -2.5630975 5.886129 1.0720187 -9.173026 -3.756694 -2.1673307 -2.0796762 -0.41169953 -2.3914032 8.506438 2.5581286 -2.0358212 -3.924808 -2.0866618 -0.3360769 4.2597427 2.7506018 -2.3663144 5.0152225 4.258636 1.1550617 1.4251239 -7.452034 -3.3920708 4.3247633 -3.0799758 -3.0251224 1.7100661 -0.17583102 1.5525846 -0.23847905 4.6423316 1.2274948 6.3857117 -2.8435297 1.2628076 -0.77406096 -3.1444435 -0.95878303 10.347821 10.384418 -1.5068324 -5.2998734 3.0809085 2.7392201 -0.9981032 -0.5313297 1.3776995 1.1671065 8.10596 -3.6225455 -4.30757 -1.3427457 8.360807 2.7654395 2.8742347 -3.7677073 11.284766 -5.7520094 0.4679759 -10.278305 -3.2756217 -2.192669 4.579595 2.9776764	Alpha-L-Rhap-(1->3)-D-ribitol is a alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 3-position. It has a role as a hapten. It derives from a ribitol.
58	0.30155173 1.4321281 0.023153204 -0.92608094 -1.5609751 -2.1263747 0.059633106 0.89797014 -1.7110243 1.6129887 0.8642349 -2.1226768 0.54625803 -1.2676303 -0.59616876 -1.1333519 0.8403842 -0.07767549 -2.354112 1.2681992 -0.77530324 -2.7013266 -0.2916752 -2.4668345 -0.8001451 0.2419607 1.0835534 1.5848572 -0.86632395 -2.8558097 -0.90349346 -1.4062599 -0.15566483 2.2526245 0.8988116 2.2046425 -0.18273029 2.2022047 0.88389456 3.269853 -1.4696933 1.2728384 0.4229887 -0.4653651 -1.8463959 0.9355246 -0.041972972 0.3698297 -0.9942435 1.364569 2.3190446 0.7318889 0.27547672 1.6470764 1.1906209 0.52681684 0.4620961 -0.60066813 0.18171388 -0.6958054 0.5440781 -1.9783835 0.70907456 1.959964 -1.6308154 1.4696769 1.221103 0.09676181 0.7397342 0.61751044 1.0370673 1.4086258 -2.3309882 -0.11022206 -0.41804677 -1.1509746 -1.6619147 0.043608833 0.39966878 1.0055081 -1.4218315 -1.8423598 -0.43800724 1.7064583 1.5705327 -1.4692402 -0.4922319 0.8024615 1.1138715 0.04326417 0.062043764 0.90825635 0.28698295 2.0006878 -0.43981504 0.91698 1.1981789 -1.1613392 -0.9255017 -1.1332996 0.918662 -0.69291365 -1.6413553 -1.2965356 -1.1308819 -0.41997296 -1.2466934 -0.32057685 -0.4474605 2.1715763 -0.03177336 -0.74766946 -2.4676533 -0.46786976 0.47234115 -0.01816807 1.189848 2.3994179 0.4161535 1.4061978 0.18417774 -0.14965333 -0.74642 -0.8595755 -0.03271249 -1.0533837 2.5180645 2.6016488 -0.1457119 1.2562387 2.0747175 0.47208235 -3.2425787 1.9980037 1.8545058 0.66989475 0.19784346 0.42215368 4.3426447 0.83620673 -0.57611305 0.1096545 -1.4076854 1.4615982 2.6841688 -3.6353722 -1.2195295 1.3693829 0.08783054 1.1595465 -0.42119092 -0.36882252 -2.2490084 0.03176196 0.80777174 0.33287185 3.0607083 1.187418 2.454403 -0.78552735 -3.4789739 0.53327435 -0.5572014 -1.5528412 -0.048583373 -1.7567317 3.6683483 1.9196081 -2.9086006 0.4990296 0.564921 1.9132218 1.6333373 0.861731 -0.2081228 -0.02032039 3.0929844 2.9224465 -1.164108 -2.2469697 1.4744635 -0.810866 -2.6460888 0.97755706 1.0658592 0.3561414 -2.409952 0.6785295 0.06163793 0.17836854 1.7432381 1.8324463 1.6534617 -0.69512314 -0.42443958 0.2920886 2.4624367 1.0242324 0.32246673 -0.26016077 -2.4925337 -0.5552309 -0.03529042 1.979568 -0.9177438 -0.67540956 1.7586925 0.41810614 1.5139494 1.9224437 0.42160347 0.38739422 1.2145364 -0.80152285 2.7269077 -0.17877916 -2.309872 -1.5210978 1.9147787 -0.11687392 -0.3706059 2.148824 -2.1578822 1.6342822 -3.172319 0.9509992 -0.6147375 2.0381606 -1.1184019 0.57671535 1.1779975 1.348064 -1.7616369 -1.2431583 0.4732388 0.72312874 1.186523 -0.90066165 -1.9116675 -1.1491964 0.29411978 0.9856255 -0.1580613 0.45807368 0.17686173 -2.5701764 0.0037728995 0.13593633 -1.790432 -0.24616131 2.355248 0.66598153 -0.9422703 0.46089137 -0.34930384 -0.32270974 1.3068563 -0.32904944 0.23203471 -1.1430395 0.031132376 -2.357983 -0.7430264 -1.1988348 -0.41478837 0.55668193 1.1841563 -0.35764667 1.1102368 -1.267099 -0.6947374 0.39377695 1.2033584 1.6639038 1.0850843 -0.33208758 -1.3384519 -0.90968114 -0.51132834 -0.31357518 -1.5638903 0.7740492 1.0232171 -0.41973338 0.5311796 -0.3658178 1.0769708 0.05677093 0.44206017 0.24571462 3.037845 -0.7317357 1.2589725 -1.0237913 -0.14076927 -2.0874352 0.5407266 -0.2285834 1.8610272 1.8706621	2-oxobutanoic acid is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of butanoic acid. It is a 2-oxo monocarboxylic acid and a short-chain fatty acid. It derives from a butyric acid. It is a conjugate acid of a 2-oxobutanoate.
86566448	-3.8174713 6.339715 0.45446888 -0.61548996 0.7272705 -15.576048 -5.5742416 -0.17438102 4.899704 2.8586528 6.9550924 -10.326213 -4.3627667 15.874168 8.297906 -0.1918538 6.1980686 -3.2079103 -20.892597 11.247835 -4.2171416 -9.047324 -6.06913 -7.691161 -6.1269255 1.6774302 -0.944778 12.263289 1.0232111 -3.55411 5.766843 -2.6734016 7.015506 8.638441 9.362956 1.8505509 -1.1157165 6.5630174 0.6809196 -3.9229884 -8.249872 5.359785 -0.59420615 -4.692078 3.3347683 -8.299903 6.4993362 -3.6045866 1.5766758 13.101189 8.498884 -4.560183 8.381357 3.0012627 6.9238095 2.8557057 -6.8948107 1.688033 -5.4919157 -1.6865578 -1.4253109 -4.3319373 -5.4632998 6.947835 -1.611069 -4.107074 3.232749 3.2671776 0.08095342 -1.5558788 0.6743101 1.9182525 -2.9511292 4.395159 0.4172325 -5.726325 -15.266666 15.617941 6.7054896 6.2649665 -2.5544033 -6.706814 -1.3207383 0.62007123 2.741553 -3.6979585 2.4861019 -4.1966825 13.554019 -4.93799 -2.054291 -5.3916407 -0.20390289 0.6731779 0.44780755 -1.3132017 5.369363 2.7909493 -2.1754408 -2.903225 4.1203413 -7.9368005 -12.647631 -2.415779 9.247102 6.312069 -0.28126425 -6.4748545 3.5842426 3.814484 -5.6467648 0.67057043 -1.110843 -3.3414981 14.805464 -8.680073 -1.210682 2.016898 7.8633103 7.360506 7.968915 2.4578967 -8.332812 -2.1710289 10.758817 -18.030617 12.70641 8.169057 -10.529231 5.75238 0.9605454 3.3242505 -12.712893 8.039966 18.400776 8.5257635 2.6906621 -3.5832822 8.221396 12.15314 -6.7438526 -0.48692927 1.4491497 4.8249474 17.101309 -9.2751665 -4.5121565 6.0793295 -11.575908 3.1707337 10.025257 -1.249886 -15.792506 3.9447963 -1.9202216 5.6136093 13.843122 3.0935204 9.857969 -9.624791 -13.055235 0.6100607 -5.392627 -3.1568987 9.235575 -2.5455976 21.781527 9.494193 -7.686065 -4.6617455 3.9629447 5.909185 9.165149 -3.6331882 0.15413356 -2.197017 7.527718 7.7543097 -5.707943 2.3212078 -1.9904256 1.3822635 -11.57906 -3.718424 4.563005 -4.0093265 -2.58509 -2.9471965 1.3511612 0.4748953 5.4192924 -1.2543763 1.6099932 3.4683886 -4.436314 2.6672473 3.6362915 -2.9883747 1.8049675 1.3497708 4.2856517 -5.8137174 4.858754 9.217852 4.3515267 -1.1774715 -4.6273956 -1.0598958 3.4394922 5.9908166 -1.3456328 2.5388868 -2.8768706 -4.819665 1.2850063 6.8321633 -0.8057796 3.3172846 1.3468224 -5.9884086 4.492777 -10.768753 -6.361789 2.8283756 -6.616142 -7.582972 1.840461 -0.7827683 3.7782674 -1.4859558 5.0021787 8.624569 3.8486922 -0.7819863 -2.9902663 0.90221405 2.3694694 1.3128601 -7.462167 -4.3705783 -2.5568085 -8.16467 -4.982688 -0.39096355 4.6997347 -0.6323633 4.546683 -3.4823701 -4.531927 -1.097849 1.5343574 8.485606 1.7427769 3.6533048 -0.020812534 3.824799 2.7366362 -13.016011 -3.6577485 -2.584373 -6.458645 -6.9056544 -2.447347 2.7119915 -7.1033783 -3.1401706 0.06565714 2.748536 4.009545 4.51664 2.6400237 -4.661409 0.980184 8.116537 16.751268 2.733243 4.676202 2.4739432 4.4401326 1.9095343 -10.415581 -8.229924 -6.3426824 7.954859 9.895663 -8.604295 -0.63103366 -3.828059 12.284465 2.1697245 1.1935196 -0.7226856 16.73384 -2.682981 4.9606137 -10.391823 0.011577517 -4.964614 4.5629134 8.438702	9,10-dimethoxypterocarpan-3-O-beta-D-glucoside is a member of the class of pterocarpans that is 3-hydroxy-9,10-dimethoxypterocarpan in which the phenol hydrogen is replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a monosaccharide derivative, a beta-D-glucoside, a member of pterocarpans and an aromatic ether.
466151	-0.8783877 5.6404324 -3.647366 -5.014108 1.8778365 -8.935821 -7.0260797 3.9562445 -4.6914983 3.9640846 8.350367 -8.208391 0.20304254 5.5730214 3.6583607 -3.453535 1.9957339 0.926063 -8.83559 6.4459767 -7.4040275 -3.381411 -2.5514817 -6.9300184 -1.6977988 -0.38263214 -0.38649774 7.845566 -6.043937 -6.3893204 0.040320124 1.1129216 2.2266343 7.173711 0.548692 4.607328 1.4890478 2.6366518 -1.3457879 0.76478344 -3.969515 4.0102673 5.9876866 -0.4980076 -4.9096184 -2.7043226 8.47702 -5.3731737 -2.2852805 2.343713 7.0520744 1.5089645 5.677689 2.9982452 -2.7458396 3.3109558 -3.3975413 -0.8116174 -6.365108 -1.512814 2.8313851 -1.6947279 -0.09345214 4.072985 -6.6039715 1.8303821 0.60795444 1.1740832 -1.927133 2.2651896 -0.58199215 3.1672924 -5.3216243 -0.54241586 -3.56924 -3.1082137 -7.126881 6.6699533 8.270742 9.296054 1.5848374 -4.941018 0.039242342 3.8763392 -0.39156872 -3.4598737 0.14693928 -0.6657229 11.039131 -2.4448667 -3.4643528 -7.317495 -4.1539965 4.6270313 -0.9412198 3.528257 1.6563498 -0.8758429 -7.582547 0.71773565 -2.65379 -6.0327873 -7.5212817 -2.1281946 4.9548774 1.6319332 -3.3741531 -7.9264684 -1.2120625 6.5858097 -6.7519393 -3.546784 -3.8517683 -4.081063 6.895396 -5.152716 4.857151 3.6800027 1.0989716 8.531653 2.6499639 -2.8899744 -5.83076 -2.3247058 10.975213 -8.504974 11.913358 5.0518146 1.5748554 4.0376096 5.435301 1.1318362 -8.871968 5.1384325 8.366962 2.4087863 0.8231189 -5.4413376 4.120146 5.814515 -2.7782576 0.20162147 1.8253099 3.3084204 12.097837 -7.804014 -5.3505707 6.5080614 -6.9280596 0.7547595 8.621194 -5.7848415 -6.5675144 -0.39491904 -0.41488886 -2.8096004 4.3561144 0.17122136 4.366123 -8.053353 -2.2641244 -1.5714363 -9.94655 -0.27472946 1.8170153 -5.674502 14.913646 5.2157764 -5.5380063 -5.9592357 0.5835851 -1.1468151 8.400772 -0.49594826 2.320143 -5.0176816 4.4836907 3.783211 -7.3612022 -0.32368973 5.290374 2.4384124 -6.1325336 -0.94968915 5.740314 1.0072697 -6.352469 3.6513515 -2.364738 0.40599555 14.484215 -0.8395866 2.804767 -3.2944963 -3.8218377 -3.8642576 4.369534 -0.2801614 -0.3970401 -1.525676 1.730966 -11.081756 3.9479709 6.298824 0.47351933 4.6343317 2.3801377 0.8392618 7.444625 6.9138303 -0.79755664 5.8088284 2.1300783 4.824255 7.299865 3.8391695 -3.4547665 0.44496334 -3.395585 -2.191965 5.4575305 -10.969579 -10.036064 -4.9702907 -6.288872 -2.020739 6.0394783 -1.3974575 1.1278787 0.0834301 -0.20097709 9.860732 0.23566177 -3.3299167 -1.0748179 3.5008705 -1.6942272 1.1380537 -0.64228433 -1.6314397 1.3129481 -5.6394053 -5.259531 0.686439 -3.6237133 -3.24362 6.623397 1.149108 -6.888914 1.3156991 3.1532013 6.8297453 5.0913777 -1.3016382 -7.4562197 2.8301694 5.5335 -5.9705496 1.3395137 -6.3660936 -3.0126915 -3.0123584 -5.7542067 4.500238 -6.179481 -4.4756374 -2.1802177 4.3163104 4.132022 5.039188 1.8828192 -1.8539622 2.273698 11.088598 13.508787 -6.5568953 2.5173306 3.8637085 -2.263514 -1.8301115 -9.18017 -8.023647 -5.25286 7.614581 5.5707855 -5.135054 4.079461 -0.589164 5.757294 -0.6374581 8.811047 -2.1060681 10.2511015 -1.7481368 -0.37563244 -8.137426 -0.04750645 1.2325046 4.2917104 4.2276473	Prinomastat is a hydroxamic acid that is (3S)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide in which the hydrogen attached to the thiomorpholine nitrogen has been replaced by a [4-(pyridin-4-yloxy)phenyl]sulfonyl group. It is a selective inhibitor with of matrix metalloproteinases (MMPs) 2, 3, 9, 13, and 14. It has a role as an antineoplastic agent, a matrix metalloproteinase inhibitor and an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a member of thiomorpholines, a sulfonamide, an aromatic ether and a member of pyridines. It is a conjugate base of a prinomastat(1+).
25195392	7.228464 9.626892 0.94930965 -7.0998225 8.691698 -6.100912 -11.391423 6.7430983 -16.631931 11.055354 18.789236 -14.188729 8.619602 11.149459 5.500589 -10.811434 2.793374 3.64312 -16.555712 5.6742063 -6.28344 -4.9556785 -2.028753 -12.987932 -3.119379 6.186014 1.129095 13.68347 -6.147355 -15.056953 -0.44140318 -5.416987 -3.6811268 5.4880347 11.253299 7.1498246 1.7147632 12.446455 2.7621765 2.8489475 -2.7046683 -5.955631 0.5411362 -4.0539536 -6.9565206 4.156933 6.2082477 -5.107108 -0.27277356 -2.255978 10.340934 1.7876638 4.4717793 5.6924 -1.2344882 -7.5239854 -4.0780945 -5.182762 -1.3172879 -3.7199447 -1.0029129 -5.4296756 -0.8604475 10.113101 4.844456 6.3197093 -3.3557863 -6.272297 0.21240017 -5.071577 2.1063983 -5.98947 -7.762247 2.5920823 -3.1773896 0.5272064 -7.1668696 10.27962 7.5813413 8.095239 1.3787688 0.25021422 0.33035606 8.0397005 -2.8855026 0.5391586 0.048103124 -1.9665365 14.693675 -4.255771 1.6602463 0.06798002 6.3045373 -3.1868684 -0.3350472 1.7675935 1.1899767 0.28104517 -1.7838696 5.674757 0.90639275 -1.3520255 -5.75944 2.1888833 -7.8376465 9.1281 4.090696 -4.230459 4.688897 10.216844 -7.791023 0.060726285 -15.349246 -10.802182 5.235047 2.8684564 0.992192 9.630755 3.4694586 14.334616 15.500447 -4.0833793 -1.2182268 1.7319523 12.702267 -23.171968 12.71497 12.149463 3.400457 10.080508 13.59298 -6.348469 -11.335501 5.3652906 10.112323 2.9444394 1.5559541 -5.5602603 11.103858 5.917453 -6.8789196 7.454577 5.387735 1.1588783 13.903458 -14.9572735 -4.28757 8.061873 -8.98106 1.5669584 6.431233 -6.9705997 -16.664528 4.456468 -3.7926152 -2.8172991 -0.4819516 5.6219277 15.914183 -6.573024 -5.844871 6.1818886 -6.2391844 -6.457173 15.286366 1.3385249 10.027684 14.421097 -4.3963165 5.252047 5.7280693 11.898562 2.7118607 7.1502786 -0.9154905 0.9804727 16.700977 1.8281548 -14.396062 -7.2264686 7.7714915 2.587948 -12.1725445 -7.9232283 7.8612485 0.92729664 -13.811484 2.8615627 -2.4265208 2.4158359 12.787281 10.395029 -1.5869646 -0.46122158 3.1694539 0.525583 7.3355017 3.1967216 5.4698973 3.2908778 4.6478863 -9.841416 1.1191343 0.769078 3.9679453 -1.9143302 2.6110272 -7.0801616 7.9831195 0.35450912 -6.7938447 8.884966 12.941048 -4.6091795 6.6387486 0.79922664 -2.696748 -0.8011048 4.3194747 -6.457394 -0.63542515 -0.4372201 -12.213671 -0.552059 -15.294885 1.8696177 -2.4861205 -3.8831587 3.1952324 0.26819843 7.053348 9.223492 2.6076577 -6.7822165 0.36995354 -0.7255197 1.0517817 -4.0628963 -5.552552 -4.396001 -3.317299 -6.095681 1.1526117 -2.632252 -1.2155011 4.619007 5.441411 -0.05789548 -7.707135 8.230228 4.861952 9.534514 6.748845 0.4163295 -0.08494455 -5.310864 8.786298 -2.3840613 -8.7374935 -14.042012 6.01459 -6.3526278 -10.910933 -4.169064 1.8810725 4.658423 5.2007337 -1.7310358 8.824928 3.7782116 -1.7989068 -6.5949945 5.6458797 8.332905 4.977207 3.5376446 0.54361755 8.666266 8.734988 -5.494974 -10.186778 -3.172212 -7.627529 7.8530912 8.83272 5.058483 10.490876 -3.906684 5.236539 7.3878293 6.3677926 7.7849913 6.835637 -2.0357988 7.9621205 -8.081994 1.050298 7.2063136 5.9085875 6.0078554	FM 4-64(2+) is a pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl substituent at the 4-position. It has a role as a fluorochrome. It is a tertiary amine, a pyridinium ion and a quaternary ammonium ion.
86289349	-1.5384648 3.4099882 -1.2929575 -3.5551856 0.22892532 -7.7145853 -4.455958 2.912831 -2.9668865 1.7226996 5.312349 -5.580601 1.3976566 5.2750545 4.706049 -0.99456424 3.0268264 0.35913098 -7.45147 3.1129706 -3.182803 -3.790368 1.4474012 -5.821139 1.8219208 -1.0135615 -0.13289362 5.274299 -2.122866 -3.4502702 -2.3462079 -2.3661876 2.8591661 2.3998933 -1.2435029 4.278434 2.263416 1.8655847 0.33651632 0.8800723 -3.0357015 1.120972 0.3095002 -4.9592156 0.018830836 -0.78438014 6.2155123 -2.71817 -0.5083813 4.161198 5.851439 0.30956453 2.1415973 2.9785042 -1.8855014 0.07913716 -5.5052443 -4.694392 -3.0703404 0.3341811 -1.1939849 -1.3011332 -0.8393339 -0.56701314 -0.7769356 0.9797025 0.25441158 0.74935263 -1.8781133 3.4621856 2.5365903 1.3399025 -1.9202542 0.431019 -2.964572 -3.433891 -5.0397844 5.2129645 5.8883667 6.1663127 2.529403 -4.3093143 -0.16727093 -0.27491367 -0.77735686 -1.9839504 0.47907948 -1.7846612 6.126424 -0.8734676 -1.1800096 -4.863748 -0.6454924 0.81631696 0.7717808 1.3784295 1.1169147 -0.25807026 -6.7598424 -0.20425034 -0.6722045 -4.84387 -5.528331 -2.60836 2.8401124 -0.028275654 -0.41189855 -3.507734 1.8063792 -1.0063547 -1.60285 -3.0357523 -2.730574 -0.8761368 5.4513373 -3.1196203 3.1783252 -0.10385802 0.69202566 5.4144716 2.2878404 -1.4425787 -3.9937954 -2.3486857 6.6681137 -4.701481 3.0305264 5.0761027 -0.57577145 0.32510784 3.6929536 0.380762 -7.4315214 0.058076397 6.194781 4.7500024 -2.4807966 -5.3736286 2.581186 4.8060794 -2.508754 -0.83413815 -2.1710086 3.3779964 8.611618 -6.15929 -1.0296776 0.39679977 -4.2685394 1.570939 7.880548 -3.659039 -11.522248 1.7278342 -1.7708225 1.2015916 4.5086064 -0.5755416 -0.2866585 -6.389964 -1.7747211 -0.6838606 -1.1207819 -2.0187778 6.1036325 -3.2830138 8.726967 2.9157588 -3.0216734 -4.100147 -0.7591428 -0.42536998 5.9421945 -1.1869762 2.455456 -2.2107482 3.9463685 0.7540964 -3.5931637 0.808602 6.036272 -1.4545689 -6.95359 -2.1701558 2.3462439 -1.0549569 -6.5954123 3.2041903 -1.7598042 1.7405483 5.3020678 -1.0703652 0.07728486 -0.14916475 -7.0039406 -1.5293154 4.568902 -1.4267588 -1.5087079 -1.5222614 -0.036271624 -8.026419 1.4872272 2.8102791 -1.1027131 -0.66940874 1.3760364 -1.836153 5.0344944 3.0861638 -0.84036285 6.1614895 1.0164319 -0.09594438 4.614377 -0.2337757 -2.1826034 2.81697 0.37623978 -2.6286373 2.055602 -5.3156157 -5.5180907 -1.7031107 -6.110959 0.42729867 5.6163406 -2.1835425 0.84907097 -4.0155764 2.9632542 7.7178903 1.9711584 -1.3489971 -2.6123936 -0.3204621 -3.4542923 0.25862446 1.4899364 -1.8077587 0.71222365 -3.4154346 -3.7963912 0.4306715 0.19909257 -2.7999492 2.643031 0.88921773 -2.573123 2.4297085 1.7511948 6.032981 2.4775138 -0.005084023 -4.175993 -0.66228026 2.408681 -3.2455068 1.2930363 -5.3559237 -0.12262073 -4.0968122 -4.220915 2.4537807 -6.052997 -0.47185802 -1.3490448 1.4942526 0.4381167 3.3306618 2.5061748 -1.7671518 1.8656465 9.158543 6.7618976 -3.1066978 3.1835926 4.762855 0.3519081 -0.45879066 -6.266854 -5.173575 -3.7614748 4.6483545 3.8656769 -3.7142544 4.2487698 -0.1895082 3.9780855 0.12995836 1.9795681 1.5456386 3.8927824 -2.1289592 1.9805324 -3.474222 2.6305285 -0.8836399 2.3430593 3.582147	2,4,6-trihydroxybenzophenone(1-) is a phenolate anion that is the conjugate base of 2,4,6-trihydroxybenzophenone, obtained by deprotonation of one of the two ortho-hydroxy groups. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2,4,6-trihydroxybenzophenone.
10435235	-3.9176366 7.503336 -3.1837316 -4.821551 0.804762 -12.594913 -10.708646 3.6459792 -6.6254554 2.894367 7.901046 -9.926934 -0.6711557 8.481652 1.9095978 -3.5292861 3.506528 0.15129843 -11.723684 8.057556 -10.568581 -4.5507064 -1.0921434 -10.03023 -0.9065986 -0.38681686 2.5990138 7.8821115 -2.0057273 -7.805453 -0.991155 -3.8900933 3.0894384 7.689405 -0.4086318 6.6267247 6.434188 2.567641 -3.1839523 1.5807381 -5.0902433 3.778821 3.291069 -5.9578524 -6.5843234 -5.3468084 9.452066 -4.233177 0.39602986 3.825447 10.517431 1.6513735 4.09051 3.8791723 -4.07468 -0.41551784 -0.8539482 -4.8954687 -5.6935787 -2.1948206 -0.724058 0.33931088 1.5437173 2.5261576 -3.4529836 3.756428 2.593355 1.3295472 -2.6648045 5.492741 -0.24777234 6.9994073 -4.1203322 -0.7650987 -4.6471395 -3.8799958 -6.714228 8.347596 11.233113 11.965564 1.9228222 -6.521821 -0.9107752 3.0980966 0.9196967 -5.468727 2.7703943 -0.7878129 14.88783 -2.6574738 -5.409556 -10.65929 -1.1796794 3.1458693 -0.29747853 4.216986 0.9720684 -0.0036303066 -11.090133 2.422941 -1.513414 -5.437867 -7.846265 -3.6996503 4.800389 1.2782397 -2.399355 -3.6022558 -1.2029967 5.908794 -5.642488 -8.368536 -6.5865464 -3.358294 7.964979 -7.003646 3.1789682 5.838755 1.5642283 8.273105 3.7300072 -4.412233 -7.879861 -0.86227655 12.146267 -9.982585 11.494939 11.38198 -0.23483324 2.8789165 10.94503 0.8220029 -14.656131 4.7628922 13.206986 4.238216 -4.097861 -7.1012597 3.9663482 5.9044166 -3.9579594 -0.6561993 1.6708044 6.545423 15.842764 -12.498887 -3.3554559 3.057875 -9.312101 1.5363325 12.039332 -9.903099 -16.086927 4.5238914 -2.20922 -2.6899478 8.454071 1.9604106 2.456791 -12.018355 -4.2363234 -1.8800989 -8.182063 -4.6743965 5.3891416 -6.7302136 18.49098 3.0709667 -5.747956 -4.9017115 -3.6546338 -0.7438765 13.203418 -0.32600173 5.978088 -8.312733 10.272884 5.1957946 -11.003748 -1.5460156 12.453598 0.77619946 -8.372344 -2.5796647 8.875007 -0.29048383 -11.542703 6.093002 0.06934427 3.969193 13.542902 -1.662994 0.4581226 -5.194219 -6.6028237 -4.603895 6.422626 -0.10118682 -1.7839019 1.9343839 3.765166 -12.052513 2.1420577 4.042812 0.2074992 2.1652906 2.1472273 -3.7406278 9.571685 3.864218 1.7381921 9.549977 3.1774163 4.7931457 8.126106 4.5509267 -6.172375 3.4071622 -4.0330777 -3.9006813 6.1303864 -10.283768 -10.115243 -5.0571885 -12.395346 0.010372567 6.5496244 -1.5084355 -0.8527741 -1.8739053 4.809811 14.518612 1.7194666 -4.793667 -0.75397646 1.2766325 -2.7455711 2.3381994 1.0678117 -2.1305337 1.914737 -7.459638 -7.2044363 3.0470972 0.9024611 -5.1199493 5.8225627 1.4417088 -9.837587 2.0539665 8.076394 12.913103 6.8049994 -0.49233738 -8.763407 -0.00022804085 8.28885 -4.9712253 3.2496488 -8.973439 -1.1156832 -5.7950325 -8.920791 4.884497 -9.937212 -2.2660856 -0.98127055 3.7546425 3.574181 2.8624105 4.969047 -4.4318914 1.5979143 12.852467 17.779037 -6.56643 2.4133668 7.4430156 -2.5751567 -2.5777793 -13.310187 -5.8613076 -6.560651 12.114169 7.4496984 -2.4236512 3.626165 -0.56904995 6.267796 -0.7912408 5.2760477 0.9419115 13.502413 -6.525504 2.559576 -10.991689 1.3939087 2.4597018 3.4540524 7.9277167	LY-411575 is a dibenzoazepine that is 5,7-dihydro-6H-dibenzo[b,d]azepin-6-one which is substituted at the 7 pro-S position by the C-terminal carboxamide nitrogen of N(2)-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-L-alaninamide. It is a potent, cell permeable and selective gamma-secretase inhibitor. It has been tested as a possible treatment for Alzheimer's disease and shows promise for its potential to counteract severe hearing loss. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dibenzoazepine, a difluorobenzene, a lactam and a secondary alcohol.
70	-0.39020136 1.60447 -0.6052638 -1.4071435 -2.1201456 -3.4834466 0.0762462 0.6631754 -1.3356361 1.1929929 0.28089613 -3.6051497 0.055167787 -0.5003411 -0.68190515 -0.88247204 0.1826286 -1.0249484 -3.458562 1.467721 -2.2282298 -2.983688 -0.5431866 -3.082932 -1.3701016 -0.373831 1.3059182 3.417385 -1.343527 -2.7494316 -0.28995144 -1.772757 -0.99724525 2.5892391 2.0468981 2.3771918 -0.856196 1.8348247 -0.36880237 3.4499538 -1.0550159 0.8547503 -0.17836142 -0.6543216 -3.5036793 -0.033098653 0.66775805 0.5782779 -0.30992976 2.1488957 2.6832483 0.9459764 0.6578869 1.519916 1.1644676 0.25609946 1.0164385 -0.35023084 -0.04566643 -1.5873483 -0.06824835 -2.9399214 1.7452762 2.641375 -2.562794 1.4990437 2.5832322 1.4928071 0.43466216 0.15159498 0.9814074 3.1037073 -3.8555524 -0.5138596 -1.1167853 -1.6137135 -2.5512562 0.48590562 0.96574664 2.5268364 -1.9770612 -1.036854 -1.2663884 2.344134 1.9137655 -2.6248577 -0.5225851 0.6335326 2.272528 -0.45926973 -0.9556293 0.21906684 0.08501305 1.8192314 -0.9355637 1.712915 0.5445025 -0.32529116 -1.9252989 -0.5019878 1.1475772 -0.8294317 -1.5958526 -1.3919021 -0.57332563 -0.8841728 -2.366774 0.23930195 -0.74225193 1.9625214 -0.5687132 -1.7794021 -3.2422562 -0.2510486 -0.00059809536 -0.3658832 1.4607401 2.6784658 0.42583913 2.2310355 0.12701075 0.5575019 -0.771829 -0.2665596 -0.7867519 -1.8460343 3.7021267 3.6935527 -0.7712269 0.579422 3.5215487 -0.25650513 -3.6447885 1.6242421 1.5978432 -0.43895423 -0.55729103 0.8314192 5.4411235 0.750379 -1.5753093 -0.55872655 -1.9801635 2.1683564 3.162177 -4.7307916 -1.2168651 1.4230635 -0.6866104 0.38973457 -0.5309557 -1.2954177 -3.4557393 1.0552157 0.99352026 -0.34375942 2.5168269 1.5793278 2.5995536 -1.0551338 -3.2604136 0.9649476 -0.20966813 -2.5085723 -0.36519378 -2.0948303 3.9042559 2.0553646 -2.077614 -0.10826568 -0.66441303 2.6884463 1.4113717 1.1260625 -0.6311809 -0.9577785 2.970811 3.543683 -2.7752647 -4.065823 2.0200553 -1.049351 -2.389421 0.7761402 1.4767505 0.7329767 -2.8429468 1.578563 0.75937283 2.0133958 2.6489778 3.0198371 1.5692682 -1.4246433 -0.40446725 -0.12257749 2.3965783 1.4612356 0.971288 -0.28351185 -2.3037004 -0.22389895 0.4087772 2.6831527 -1.037197 -0.6627387 2.3005197 0.18572605 2.2272868 1.6778669 1.2181784 -0.52622384 -0.02692905 -0.41796014 1.6277308 -0.144937 -2.0006979 -0.84902996 2.0248253 -0.0577646 -0.6546173 1.762496 -1.9647272 1.5017531 -4.0231953 0.8996218 -0.6715814 2.3477798 -2.1529837 1.6145556 1.458876 2.193367 -2.5199292 -1.4538889 1.7285525 0.06891097 1.1851299 -0.85776687 -1.578439 -1.1770397 -0.88268554 1.8437881 0.62389046 -0.07787142 0.9934708 -1.8084722 -0.83896315 0.22475015 -2.190986 -0.77259856 2.75691 0.86893404 -1.2148876 1.1473639 -0.8946103 -0.42862186 1.6366293 -0.32015216 0.27063835 0.26572943 0.4565687 -2.6279979 -0.76008976 -0.58527863 -0.08307939 1.5525008 1.3492709 -0.060011383 1.0148263 -1.3103634 -0.49033958 -0.4794705 0.4498694 1.9851414 2.0568411 -0.38300696 -0.26078057 -0.22487348 -0.95116794 -1.0657737 -2.7535098 1.2536709 0.5539916 0.18809426 1.3488781 -0.20902836 0.2780086 0.5672237 0.8343744 0.045600295 3.760473 -0.13250199 1.5621928 -2.7252376 -1.1050949 -3.1441007 -0.30516237 -0.21204025 1.4957082 1.5822512	4-methyl-2-oxopentanoic acid is a 2-oxo monocarboxylic acid that is pentanoic acid (valeric acid) substituted with a keto group at C-2 and a methyl group at C-4. A metabolite that has been found to accumulate in maple syrup urine disease. It has a role as a human metabolite and an algal metabolite. It derives from a valeric acid. It is a conjugate acid of a 4-methyl-2-oxopentanoate.
44237382	0.30780673 1.3370762 1.9625052 -3.7068813 0.27106494 -3.9836903 -0.33158064 2.1848147 -2.103556 1.9992058 3.6743548 -3.7730136 0.16530144 -2.0139954 -0.93017006 -2.1704123 -2.7966418 0.18324777 -2.3304152 1.0490111 -5.0883465 -3.3952153 -3.1210952 -4.821964 -0.6219926 3.2464776 2.2364488 1.4825065 -1.0656234 -3.0413756 -0.8652205 -3.4387906 -0.32422045 2.5794785 2.488994 1.9775081 -0.8058338 3.0250833 0.59053534 4.635728 -2.2251232 -4.10571 -0.6282972 0.43711564 -2.7931716 1.5989102 0.4192174 0.80988055 -2.0602646 2.9011729 4.0519257 0.5701713 1.7124871 1.9587404 2.2610354 -1.4005759 2.315165 0.2227039 -1.1700656 -0.12038545 0.34474066 -1.6413518 1.8968877 1.6005931 -1.0421671 1.3317169 1.0849771 -0.33281988 0.2017007 -0.50533456 0.68125606 1.3308387 -2.388465 0.114411905 -2.4949155 -0.13418812 -1.9406691 -0.09728035 -0.26255333 2.3401272 -2.9991887 -2.6517806 -1.1834679 1.8414342 1.3909746 -2.1177285 0.74396616 2.8680224 0.9415716 1.5421913 -0.23459342 1.4644592 -0.38662657 0.8084835 -1.5466275 0.58872366 0.20968707 -0.60249 -1.1504337 0.8245787 1.3712997 1.3929071 -2.2965817 -1.372024 -1.2975119 -0.6069021 -0.2964667 -0.37366217 0.2408195 2.48667 -2.4192789 -1.3189821 -2.0578108 0.65298295 2.40808 -1.2721171 0.7697555 0.4930817 2.253535 2.6295853 3.6382349 -0.25424463 -3.0380166 -1.0258054 0.23327145 -2.8805115 3.3659036 4.056664 -0.34158295 0.3174751 3.8172965 -0.5560522 -2.396763 1.5457976 1.4443574 -0.14516239 0.45592105 -1.3036115 5.363503 -0.84484327 -0.88030565 -0.7023617 2.089716 4.079429 4.127871 -3.6433818 0.223477 3.04787 -1.6860163 0.8341483 0.529161 1.1823078 -2.8767178 -0.10894782 0.19218363 -0.16196308 3.5589106 1.7081609 2.4889188 0.06487249 -3.4721382 1.0083457 -1.223813 -3.1536546 2.290555 -3.5950718 3.112782 1.6917945 -3.021024 2.0019479 -0.25250614 2.5493474 0.10780603 -1.0210621 0.8030821 -1.2744452 4.7182474 2.4922683 -3.0923934 -5.7831626 3.5087645 0.15486778 -2.0986786 0.9078047 1.8739145 0.22959894 -1.6062953 0.087052554 1.8834565 2.841616 3.2533326 5.217496 -0.75250834 -1.0405192 -3.5969422 1.4025669 0.11429842 1.180071 1.4600599 -0.40482023 -3.1618543 -0.67212963 1.291245 2.3538346 -0.46672317 -1.4403775 1.651562 0.7779858 1.4043725 2.0841084 -1.1107897 0.10063569 -0.17389476 -0.8979989 1.256706 0.42451552 -3.2357988 -0.43675393 1.6028658 -0.13914603 0.3361221 2.379772 -1.6819636 1.1543338 -4.632391 -0.44179818 -1.1107925 0.0129042715 -2.2792182 2.7703903 -1.6425883 2.0894656 -2.8675437 -1.4493722 2.3434784 -0.6252565 2.6106193 -0.27698857 0.3489948 1.1021562 2.1092622 0.32149744 -0.32193744 -1.1950972 1.7322363 -1.1527941 -0.6453445 0.4753932 -2.670841 2.4814997 3.2685058 1.4761559 0.42371908 2.5086575 -1.4723064 -0.4584971 2.6069663 -4.4500866 1.2977176 -0.5808483 1.220102 -2.0499983 0.585631 -0.8193226 1.3001419 1.3613153 2.5557563 0.8489569 4.823557 -0.8195553 -1.3026953 0.5544206 2.2328274 2.433223 3.5689425 -0.15494949 0.984385 -0.40619308 -0.84144497 -1.6610266 -1.6370654 -0.75670445 -2.4177055 -0.63873094 4.120334 0.19470595 -0.08633393 0.47435856 2.1813445 -0.089562155 5.589655 0.92112243 1.6289297 -1.7246767 -0.26816636 -3.1607187 -0.19369605 0.27971748 3.65798 1.1077746	N(5)-hydroxy-L-ornithine zwitterion is an amino acid zwitterion obtained from N(5)-hydroxy-L-ornithine by transfer of a proton from the alpha-carboxy group to the amino group. It is a tautomer of a N(5)-hydroxy-L-ornithine.
7015704	-0.46798155 3.2819438 -1.2584133 -5.4798207 0.8686801 -6.761769 -0.31341267 4.802866 -2.9066625 1.0388783 1.5632358 -7.181573 -0.6848794 -2.7836254 -3.1522799 -3.161269 -0.9043248 -0.18528748 -7.1090775 2.9607494 -5.1629486 -5.052362 -2.9500532 -6.853206 -1.691862 3.3739896 1.8901893 2.5440092 -3.6689358 -5.8823347 -0.24477726 -2.4945765 1.9731818 5.856795 2.6941266 4.196487 -2.5937116 5.740965 0.3629216 7.5086007 -2.4039435 -1.0873017 -1.4758041 -0.5975673 -8.829181 0.94857526 -1.699284 3.3419347 -2.4990015 5.032234 2.9922862 2.0349977 0.81002414 4.1998396 3.5773237 -1.1668612 2.99733 0.13836221 0.45346922 -3.2650225 -1.294435 -4.559112 6.254129 5.8074555 -3.7006786 3.4243631 3.1522527 2.0291145 0.40007573 1.3354974 1.8740577 4.0141664 -5.525994 1.1595287 -3.445477 -0.8912967 -2.9334362 1.2633944 1.1338162 4.768723 -6.8260736 -3.9790113 -1.4237123 5.1904902 3.7956564 -3.0618722 0.21429604 4.6681356 5.6033945 -0.4849189 -0.88568914 1.9321626 -0.36014432 3.2654557 -1.0290076 0.5544926 0.5178485 -1.9129976 -1.5973182 2.9186406 2.7828863 2.896527 -3.5349681 -3.4791138 -1.9635944 -1.0672119 -1.5228466 0.7653335 0.07644885 4.5406976 -4.2120237 -1.372017 -5.4383435 0.3336877 0.71845245 -2.37272 2.044834 3.6814227 2.5905547 5.7033176 3.1413815 1.0466368 -5.9202557 -0.9203824 1.3841208 -5.3612537 6.9113617 7.89733 -1.5368505 1.6070803 8.204364 -0.42681974 -3.552907 4.6099143 5.629285 -1.4503077 -1.2870595 0.60078156 11.776037 -0.6645744 -1.793573 -0.60111004 1.9410034 5.506655 8.068644 -9.383676 -4.070244 6.3387218 -5.930665 1.5674843 2.8977125 -0.5218881 -4.35762 2.3079593 -1.5395453 2.261118 7.8534627 5.025257 6.9342794 -1.480806 -7.9480686 0.56759864 -3.331027 -5.0008297 2.0613322 -5.0676794 9.111327 3.8722358 -3.345504 1.4481035 -0.084381245 4.1346564 1.926379 0.21298397 -0.5477604 -2.2965744 11.277926 6.3068495 -8.631759 -10.097274 4.484468 -2.4790895 -5.232027 1.5157492 6.5499287 4.4723783 -1.9965267 -0.4154674 3.9301224 4.7444334 6.5737767 6.7989182 1.2789725 -3.731149 -2.9664757 2.1126986 1.9105402 3.9376807 2.2850895 -1.980793 -6.2860303 -2.4080834 2.1773198 3.817924 -0.037209313 -3.072402 3.0812173 1.9792436 3.243781 2.9815862 0.3984933 1.4225757 0.8457722 -3.1475902 2.9468465 1.1289481 -6.2138033 -1.5365227 5.061553 -0.3230803 -1.2248819 3.6839979 -4.2146273 4.4523973 -10.237647 0.10229364 -4.177569 2.4897656 -5.577407 4.3579793 -0.06626477 2.465361 -6.408306 -2.8286114 1.3530778 2.4142623 5.936962 -0.067255095 -1.5653344 -0.022168756 1.4091637 0.0994899 -0.34092572 0.29544672 2.4165137 -3.5379682 -0.18099993 -1.4121003 -3.511871 2.0928812 6.5932636 1.6353911 -1.9470751 3.3270166 -1.8117498 -0.21713215 6.4759364 -5.4709272 0.40872464 -1.1023558 1.1978036 -5.704868 -0.59382534 -0.88725454 2.9722886 0.4366504 4.303996 0.54656756 5.110874 -3.4853485 -3.5509374 0.97088665 3.8269923 3.3018422 4.93225 1.788567 -2.2076306 -1.368393 -1.4243982 -1.6590462 -4.935698 -1.1453302 0.76367736 -0.3111806 6.181246 -1.5632119 0.9525674 0.9753192 3.7731838 -0.400486 8.760632 -1.9063013 4.922508 -2.3984141 -0.9115437 -6.687731 2.1890264 0.2358951 4.4649625 3.8458452	Glu-Lys is a dipeptide composed of L-glutamic acid and L-lysine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-lysine.
5706734	9.722355 12.207335 2.9365137 -14.924099 6.784747 -13.63025 -14.527573 16.055397 -16.34121 11.694947 21.56205 -23.696913 2.6605866 6.106201 4.7995834 -14.870744 -0.7145256 12.743294 -22.601007 0.59635925 -13.80346 -8.034706 -2.871092 -26.96858 -3.6894398 14.959545 -2.0519464 20.91934 -12.692312 -16.847647 -0.6070119 -10.537713 1.2147591 9.91414 12.432891 13.669199 -6.6382275 27.164497 -5.753805 12.384483 -8.464787 -19.485435 4.8330927 -6.0147233 -15.207541 3.7611732 4.6550417 -1.7291411 -2.7468252 4.8255715 18.75989 4.8625536 15.266042 13.766664 2.6221993 -13.209718 -3.2284157 -8.042694 -2.1175697 -4.5038238 -0.58310586 -20.07038 -3.4249654 21.230213 13.333539 2.558006 -4.358316 -3.2220373 0.57913965 -5.982066 2.9254115 -11.953225 -8.473923 9.165885 -5.7374353 -3.3376656 -4.3167515 18.68051 10.908653 9.821205 -5.5246353 -6.139956 1.0148898 14.720054 -0.7292244 -0.3683405 4.9579983 2.8253033 27.456516 -10.87912 4.6010947 7.7454715 10.016634 -6.442951 0.62540174 0.9559107 1.3926898 -0.14235619 3.272551 17.542109 6.1852427 1.8415871 -13.368841 1.3976375 -17.030369 15.511398 6.325532 0.092209935 12.230671 16.06316 -12.345451 12.267779 -17.71035 -8.745866 10.200786 -2.4235172 -1.920438 4.855899 11.826587 27.704947 28.767841 3.756182 -15.921902 -0.22499792 15.02278 -36.250473 15.963238 21.717113 4.713784 12.968397 23.251364 -16.952047 -13.050785 7.14499 18.657825 0.8957961 10.710341 -2.297949 22.121073 3.9561956 -15.230422 5.965998 5.707881 10.879274 29.05264 -28.702263 -13.05155 23.170467 -16.64108 -0.14735377 14.642146 -8.168583 -22.101551 5.463954 -12.11177 3.925732 7.968214 16.050806 26.047235 -4.415374 -13.359091 6.6030397 -14.685042 -15.7912855 21.762478 1.4485412 18.700153 23.070843 -7.902852 10.734033 9.441099 16.42045 1.9272087 2.439457 -0.9530088 -1.2960144 27.841156 6.7328525 -26.37408 -19.467123 8.645463 4.000505 -15.548175 -6.7816625 13.1969185 8.525752 -14.505768 6.3525476 7.029338 15.082914 14.170096 22.619215 -8.207543 0.38825467 -6.975963 0.40241277 4.97877 9.207236 9.986619 3.865377 -8.229389 -12.836481 6.799809 9.199642 3.9295075 -14.483944 3.2922788 -6.255087 7.5632715 0.6805718 -11.811221 7.3251657 14.018688 -15.189397 6.341322 -5.40841 -10.527844 -2.072451 10.010737 -9.289631 -1.5359685 0.863625 -17.243374 1.2933661 -36.34733 1.6220067 -1.5295541 -8.436486 -4.3269286 9.947056 4.0852356 12.596036 -2.0062513 -7.1202106 -0.8145426 -2.9870849 15.140359 1.6497123 -7.2749987 -1.5771471 -1.3847109 -17.701818 -3.509056 -2.9166234 4.7421865 9.600254 13.303945 -1.3796701 -12.871709 16.625635 11.7632475 7.7972097 5.2065964 2.4338298 -1.9532259 -7.72267 13.853998 -13.858916 -15.924273 -21.526108 6.9231615 -13.751151 -6.925597 -3.5526605 3.2666042 -0.0945301 -0.35666424 -10.784227 16.58951 3.278417 -6.329384 -11.615666 6.699852 18.199598 7.983685 16.86844 -1.5688901 2.2868116 11.6858425 -11.1166935 -17.423416 -8.495739 -12.404075 2.221764 19.631428 5.4555807 8.018138 -2.4115922 16.508816 14.169098 19.14449 10.2283325 14.579822 -2.2528238 12.237093 -14.63206 10.221306 3.2945733 13.499834 10.895443	DiOC18(3) dye is a member of 1,3-benzoxazoles, an organic perchlorate salt and a Cy3 dye. It has a role as a fluorochrome. It contains a diOC18(3)(1+).
40488826	4.3554573 6.6450553 2.2259107 -6.5119205 -1.5637276 -4.8481584 -5.832319 2.4189615 -9.825253 7.3415465 12.074779 -6.422711 4.5535846 0.014891202 0.46760777 -4.5173216 3.8814278 6.4612846 -10.36738 1.1114807 -1.9180453 -1.7821164 0.53840095 -10.678387 -4.3879943 6.4810495 2.0500124 11.397317 -5.159899 -6.4572964 -0.671494 -6.801138 -3.2400045 4.8459215 12.585305 7.21907 -1.0178721 11.093887 -0.69761705 7.4498043 1.4217198 -10.897148 -1.3813025 -1.5956903 -9.030282 3.3443272 -0.7035948 1.7557207 -3.018971 4.092525 8.946036 5.696199 8.20412 7.0502644 2.9968798 -6.496962 -0.4928946 -0.38175339 0.48160365 -4.047854 0.36780733 -10.113224 -1.3594203 12.701772 4.4001265 1.2305899 1.4398022 -1.2069769 5.307462 -9.659326 4.0112424 -2.4594378 -4.7764797 1.8069172 -2.1216094 3.184572 -2.3666646 7.8717265 3.9158845 1.9423501 -4.5528426 -0.2933982 2.4072065 10.563372 2.0889404 -0.54094166 -1.2168931 0.92918444 10.211453 -8.346557 2.1726267 4.9832716 8.106739 -2.99491 -2.4249291 -1.1020324 -0.21285307 0.7871763 2.957979 4.9236827 4.622884 1.8755625 -5.6104093 -1.2889469 -9.4274645 6.4847784 0.23313725 0.43396062 5.3407235 7.8954835 -5.056076 2.7559426 -11.466365 -4.5246725 -0.81894517 2.0509067 -6.247409 6.7186656 7.1676855 9.646288 15.244803 0.5533477 2.369137 0.3418734 8.244576 -18.904524 8.552904 13.491677 -3.7434618 10.22113 11.067812 -8.996628 -4.443621 2.5605307 7.8916063 -4.049607 4.461633 0.09423469 12.625659 3.5049233 -3.7969937 0.6038097 2.7801669 5.1817265 9.344242 -15.865855 -4.0414815 10.526994 -7.91435 -0.5688552 -0.7576456 -1.5967731 -10.238723 1.9184812 -3.1320035 2.0362344 1.1592838 8.856788 14.725214 -2.654384 -11.883305 6.0538597 -2.023263 -6.204523 9.882421 0.40975106 1.9538407 10.911649 -4.1704526 6.9052935 1.1160104 7.4727154 -0.95011014 3.7063506 -0.31492132 1.9359713 12.092948 3.06987 -7.8263597 -7.3441224 1.3595644 3.0506546 -4.2300725 0.4864657 7.869264 2.5354471 -4.1199207 -0.9750257 4.7319517 8.240154 2.1399066 12.327588 -0.25398192 -1.3983358 1.1986315 5.4054947 5.57162 5.354252 6.1771708 2.38324 -2.3462398 1.4863932 2.8605204 0.93111026 3.0777266 -6.289471 1.0850297 -3.79558 2.5699196 -1.7954612 -5.216215 2.137982 7.355544 -10.411781 4.260468 -4.7049727 -0.7916973 -7.413889 6.654257 -4.249716 -4.124907 9.826927 -6.7538376 4.3329544 -17.928759 4.8882437 -7.236989 -2.117091 -5.887706 5.5763884 4.1648054 1.665623 -2.254417 -5.6018906 2.9959738 0.45959255 11.539198 -3.088344 -7.1949444 -4.5099483 -1.8723595 -1.8101249 2.017704 -2.4939873 0.54636574 4.68425 -0.9450927 0.7900286 -4.612023 12.480235 9.268401 0.9183465 -1.6148697 2.3348699 4.1290436 -5.2931976 10.111572 -4.0422044 -9.069157 -6.595268 5.0294757 -5.3080025 -3.3998904 -4.4431424 3.0365832 2.3766625 5.5034375 -5.3937635 9.2960825 -2.7520525 -6.024815 -2.3556185 1.4164455 3.6563566 -2.31513 12.963732 -0.56828934 0.96942747 7.6138487 -5.5459833 -7.564493 5.234611 -4.4253736 0.27292973 8.234104 8.097211 2.080222 -5.0215397 6.9427304 7.799582 6.876194 2.6982014 5.3893075 -0.8936456 4.506892 -2.3602357 3.4781067 1.1193514 1.8916965 2.5038822	All-cis-docosa-7,10,13,16-tetraenoate is a polyunsaturated fatty acid anion that is the conjugate base of all-cis-docosa-7,10,13,16-tetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a docosatetraenoate and a (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative. It is a conjugate base of an all-cis-docosa-7,10,13,16-tetraenoic acid.
27076754	4.060162 6.679165 2.2293699 -3.7631917 -2.3180294 -6.5571856 -5.2406936 1.146798 -7.366167 7.4848533 11.374878 -5.314332 3.238032 1.9106557 1.757574 -4.7033324 4.770629 4.5383782 -11.4374895 3.3284874 -1.4543715 -2.8251393 -2.2156234 -7.899078 -5.364206 5.597046 2.0400434 10.671046 -3.0611265 -6.251295 -0.39178273 -6.494488 -3.2971182 4.714574 13.831904 5.1415243 -0.23965977 9.194419 -0.197801 4.833543 0.24288762 -7.391133 -0.9855424 -0.8105451 -7.1192207 2.6019804 -0.2812446 1.7418108 -2.5440555 5.2759175 8.553702 3.8118289 8.054925 6.2415113 4.156176 -4.8222156 -1.6345217 0.30416453 -0.78133464 -3.1862736 1.2745185 -8.350127 -2.087156 10.96002 2.031351 0.12722239 2.9341507 0.2583636 4.8751554 -10.730656 3.7387037 -1.8028587 -4.350841 0.7789257 -0.6056842 2.4602945 -4.5000296 8.456152 2.7080457 1.9848942 -3.4912124 -0.48076367 2.142585 9.319924 2.225604 -0.69530827 -0.67982763 0.20804901 7.875126 -7.959774 1.6155155 4.1899548 6.9216905 -2.5413132 -3.3779833 -1.0276433 0.15508413 1.3737375 1.704094 1.6235921 3.8552585 -0.00924705 -6.310638 -0.7348149 -6.2332354 5.783349 0.29184118 -0.5881299 4.207881 6.5173383 -4.3438916 1.516795 -9.553433 -4.660936 0.9448119 1.3862286 -6.6547527 6.0041738 7.4767933 8.639226 13.85502 0.22972763 2.2504249 0.4111657 9.461863 -19.1578 10.064604 11.998794 -5.2683945 10.323339 9.14627 -6.8386374 -5.378219 4.140329 9.694339 -2.5694058 4.9914846 0.05025591 11.074385 5.7468095 -2.236774 -0.5226513 3.1197968 5.245262 9.710133 -12.3854885 -3.2218082 10.536977 -7.5632353 -0.92220557 -0.24208197 -1.0191766 -10.945463 0.7875375 -2.198803 1.8391123 1.8276834 7.7306523 13.877689 -3.7200372 -12.433983 5.2563496 -2.0925446 -5.100118 8.752935 -0.39637175 4.5289783 10.269622 -4.806168 5.047932 0.5566342 6.531572 0.56536084 3.1399806 -0.44104254 2.1894884 10.61823 3.9495277 -4.20814 -3.2193432 -0.15876332 3.8963556 -4.7641206 0.053410083 6.57677 0.47236001 -3.365816 -2.2200809 3.9889357 6.01275 2.4084468 9.247732 0.21223713 0.024007887 1.6053782 6.286027 5.41493 3.5808182 5.083387 2.8244567 -0.26639754 1.1556194 2.5518095 2.1516826 4.3382273 -4.700216 0.7446977 -4.969858 1.4296714 -1.5009975 -3.1098955 1.2195123 5.3767004 -9.220442 3.4106333 -2.679976 1.4517494 -7.5746565 4.4517927 -4.3724613 -3.4306543 7.614017 -5.665413 4.234323 -14.504174 2.8959856 -8.4273405 -2.2589567 -4.0600405 4.5429015 4.964984 0.8482771 -0.23068768 -4.3774242 2.961183 0.58411735 11.408321 -3.2862573 -8.551203 -6.253187 -1.7180166 -1.8308256 0.42091304 -2.2808104 0.6930923 3.7892225 -1.249309 0.061966658 -4.254022 9.8911 9.44926 2.5260365 -2.1402004 1.9724385 5.1333447 -3.0762014 8.84901 -4.1169596 -9.433048 -5.94735 3.7492561 -4.7578025 -2.9650362 -3.56821 1.4267302 1.329258 6.41651 -3.3601825 9.09371 -1.9934942 -5.1990013 -1.1937844 1.9649662 2.28716 0.09581501 12.132054 0.8775187 0.7629379 6.5395136 -4.329405 -6.1652274 5.499209 -3.1786072 1.577152 7.0153837 5.6659317 0.18990916 -5.524847 7.674049 6.458279 5.222656 1.1759124 6.838931 -0.89575684 4.5732937 -2.4035764 1.9047725 0.4958835 1.1674336 2.3463316	17(S),18(R)-EETeTr(1-) is a 17,18-EETeTr(1-) in which the epoxy group has (17S,18R)-configuration. It is a 17,18-EETeTr(1-) and an EpETE(1-). It is a conjugate base of a 17(S),18(R)-EETeTr.
96801	-0.41730613 2.2567153 -1.234011 -4.8961544 -1.9671955 -5.557771 -0.40521285 1.270275 -2.2417414 -0.084769875 2.1660843 -5.872283 0.000941135 -0.14226876 -1.461547 -2.0696678 -1.3714439 -2.3351336 -5.4006696 2.4657419 -4.994346 -3.4439526 -1.6739026 -3.4079182 -2.7079425 -0.25120282 2.106425 3.1469946 -2.079484 -4.1179924 1.1898485 -2.5715172 -1.2250485 4.110556 3.3852496 2.6924214 -0.96511656 1.6112504 -1.1488305 4.8800893 -1.0175359 -0.15925243 -1.5327467 -1.3927702 -6.1255817 -0.9163695 0.45573026 1.3521099 -0.6118349 3.989609 3.8474543 1.5568422 -0.124355055 2.3539932 2.348946 0.12857509 2.996237 0.7852663 -0.75791234 -2.9024758 -0.7657324 -4.1113586 4.6927066 4.7060456 -4.206641 2.8753102 4.4749293 3.2344544 -0.65182376 0.17510098 0.29923397 4.5005703 -5.656772 -1.0631509 -2.75265 -0.8199429 -3.0864098 0.2969087 1.1692591 5.2609344 -4.322953 -0.5467764 -2.0857596 4.2018485 3.072151 -3.5342155 -0.6359917 2.0322597 4.6452317 -0.1759195 -2.0910177 -0.6314279 -1.307501 2.434525 -0.82676935 3.1544566 0.28265083 0.9138248 -3.392311 1.7900316 1.8240889 0.12978263 -1.69638 -1.8186405 0.12072665 -2.3547618 -2.745639 0.79278857 -1.9151292 2.2394812 -2.8302205 -3.9364085 -4.1390676 0.7614081 0.023709837 -0.87515795 1.7075583 3.568757 1.0921991 3.818544 1.1786236 0.22330089 -2.2912447 0.80369294 0.84734887 -4.0079246 6.208581 6.1234403 -0.7469592 -0.002750516 7.1063905 0.028744102 -4.4147935 3.6487978 2.7436607 -1.5350375 -2.0550048 0.37787777 7.3927126 -0.37440196 -1.6307497 -1.7959048 -0.81802917 2.6732476 5.061775 -7.074755 -1.8472464 2.5662134 -3.3767095 -0.6880956 0.04464533 -1.8312721 -4.378531 3.3482594 0.469624 -1.218617 2.462381 2.5934246 3.138087 -2.1566312 -3.7908895 0.43123624 -1.5932558 -4.377441 0.17645667 -3.5232482 6.292299 2.3384283 -2.1666121 -0.9197608 -2.2749264 4.4363465 1.0501487 1.7213886 -1.3868482 -2.9109113 6.387202 5.9283395 -6.6976886 -8.2180605 3.579141 -1.1671224 -2.8108904 1.9880109 3.678333 2.1889763 -2.2639313 1.7959312 2.410191 4.6911807 4.2550054 4.336873 1.8397754 -3.860625 -0.1970464 -0.6431323 2.466355 2.0851564 1.2160584 -0.6229045 -2.1908 -1.0929772 0.9514415 3.486035 -1.0585132 -1.0242441 3.5557296 0.93927383 3.3422778 1.9353124 1.5439384 -1.3823221 -0.9639353 -0.12398431 0.6955855 2.2882292 -3.379904 0.3018717 2.287935 0.5563299 -0.6566302 0.9158622 -2.881699 1.6966215 -6.3676643 0.74692196 -2.1659672 2.3018227 -4.2165813 3.8036723 1.1929852 2.944438 -4.637099 -2.2084036 3.016461 0.80075234 2.464517 -0.4508087 -1.0662111 -0.48361072 -0.10061863 2.481288 1.0198412 -0.49362773 1.8931345 -1.697885 -1.330997 -0.71586984 -3.1225514 0.11222358 4.0299683 2.0188372 -0.999562 2.3226073 -2.0168006 -0.032318447 3.2126656 -0.5819653 1.5069697 1.4724456 0.95977134 -2.5210834 -1.3069981 0.4016469 1.5270432 1.6542765 2.7239163 1.9261996 3.0271814 -1.9171984 -0.3698396 -1.7529037 0.27922332 2.4780993 4.306895 -1.3046379 0.77777743 1.3432097 -1.3012463 -1.6199496 -4.394716 0.8349789 -0.39955294 2.7180862 4.781481 -0.23755485 -0.4386478 1.2244599 1.9867187 -0.48759162 6.485923 -0.6990288 3.5063634 -4.473016 -2.8700373 -5.1633735 -0.7785574 0.5490835 1.6784374 1.6043788	Ala-Leu is a dipeptide formed from L-alanyl and L-leucine residues. It has a role as a metabolite. It is a tautomer of an Ala-Leu zwitterion.
541	0.61568993 5.4711704 -0.6733859 -1.4491569 0.7988121 -5.3066616 -4.2437825 2.862176 -2.619966 2.519196 6.406504 -4.257297 1.6817765 3.1422586 1.2794162 -1.400444 -0.027847886 0.73613626 -4.217647 2.6172748 -3.7890723 -2.4428408 -0.457283 -3.6147292 -2.173153 -1.0974047 0.054453515 4.0315084 -1.8120266 -2.2557876 -1.6084456 -1.7215211 1.5668895 0.72941077 1.184309 4.10301 1.6328504 2.126654 0.3466445 1.7966508 -1.4909788 -0.76049614 0.742407 -0.7876668 -0.59322953 0.78677845 5.1859365 -2.4255226 -2.3571608 -0.4368267 4.9232416 -0.38523263 1.5774269 2.0346923 -0.37813228 -1.3553135 -1.3014994 -2.2550597 -3.1578765 1.0450722 0.27646232 0.9652904 -0.36768472 -0.3497449 -0.22875738 2.9685404 1.281219 1.4716556 0.5003466 -0.9841264 0.8121511 -0.7424004 0.6560011 1.4172239 -1.4977797 -2.1974165 -2.407283 3.0519893 5.4245343 2.171147 0.53166956 -4.2981815 -0.25637096 -0.61044645 -0.058576524 -2.510912 -1.0106217 -0.4165597 2.4132926 0.14751905 -0.70296633 -2.0026076 0.32463878 0.9913335 -0.9751668 0.2907588 2.1778357 -2.2158213 -3.465571 -0.05881289 -1.2538108 -0.51314706 -2.1760836 -1.5664228 -0.7829937 -0.027400553 0.1986737 -3.7217116 3.2649455 -0.12251824 -4.2187686 -1.9740415 -2.1217115 -1.0343966 1.6314071 -1.4266931 -0.71908134 0.62038225 0.5078783 3.0639412 2.101973 -0.58784175 -2.820306 -3.9658437 4.6109595 -2.961877 2.9983582 3.3046625 -0.4930392 -0.1998926 0.13443086 -1.8248454 -3.4281433 0.7507838 0.2306387 2.131938 0.19032042 -5.680739 2.0234892 2.0014493 1.9893135 0.18569085 -0.255503 2.686864 5.50653 -2.373902 -0.12490386 3.998932 -1.8231843 -0.23097008 4.1560154 -2.5870302 -4.7797403 -1.3939109 0.7306292 0.3724039 1.4898202 -0.21565112 0.2817367 -1.604796 -1.7997707 1.0920725 -2.1086552 -0.4902518 3.1169498 -1.0247613 4.0557413 2.9123757 -3.2975383 -3.5820785 1.2176638 1.2449791 3.2718043 -2.6016045 2.6021426 -1.3771658 4.9368877 0.15204604 -2.5963292 0.817398 2.9130952 -0.59757006 -4.027264 -1.9501779 0.41958857 0.5200552 -4.307984 0.8725054 -0.53345084 -1.1693698 4.203587 0.8720302 -0.10240507 -1.3778602 -4.708592 -0.18233097 2.424711 -0.6684324 -0.7779868 -0.0939499 -2.1293359 -4.7780423 1.8422338 1.8948362 1.3649527 0.82892144 1.0828432 -1.2289873 4.14733 2.824533 -1.8014578 3.755897 0.98452306 1.1246455 1.5384324 -1.6780745 0.027660608 -0.24827352 -0.53108716 -2.0116713 0.99423975 -2.6329446 -4.283056 -1.8270181 -1.525038 0.27213863 5.886746 -2.9599407 0.7546822 -2.8164 0.3011183 5.418772 1.7442684 -0.26942664 -0.018853217 -0.30553368 -3.3263502 0.47384685 0.9294963 0.17706326 0.7780257 -3.212253 -1.4889176 0.2540298 0.6991098 -0.76630825 2.2277575 1.1975628 -3.3496776 2.9820015 0.015174739 4.3648515 3.944312 -1.7654767 -3.6751692 -2.166301 3.0527325 -3.2532823 0.51640946 -4.2049556 0.7575506 -2.4739304 -1.4468242 0.81522703 -3.782845 -0.69197917 0.0666245 1.4363952 1.8264099 2.8084998 1.2985026 0.02730763 2.4633875 4.4123545 5.4172683 -1.9850731 4.339575 2.7331243 1.9449041 0.0015880298 -5.6512704 -3.218539 -3.353535 3.467011 2.5225627 -1.8124043 1.9628206 -0.7769214 1.7183601 0.5794809 2.5861125 1.9972264 2.718105 -1.6905799 3.2001414 -0.06864716 -0.0043763034 -0.19518211 1.3238943 1.7771971	4-nitrobenzaldehyde is a C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes.
91849315	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Alpha-D-Manp-(1->3)-D-Galp is a disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside.
6729	0.4517971 8.098116 -2.7302148 -5.753407 0.64618003 -5.941431 -13.9795475 4.6638503 -10.328342 4.2461534 9.537604 -7.2447367 0.6059244 12.198878 2.4357295 -1.1199851 7.510493 3.2023396 -9.810379 5.122238 -8.85188 2.1884577 -2.5004017 -12.799732 0.04729551 -2.9901433 -0.9652883 14.475101 -5.92509 -4.5169234 -1.3856235 -1.479542 4.0436945 5.7154713 -0.61578983 6.0380683 8.1104555 1.526004 -3.4351983 -0.6721798 -5.9013386 0.14453351 7.2302594 -4.6369724 -4.604147 -3.6170442 13.385263 -9.129425 -2.118323 1.8686965 8.868746 2.2120905 4.753466 -1.020839 -6.0643005 1.9778548 -4.3815184 -6.346719 -7.13934 -0.16818845 1.45432 -1.398305 -0.49008524 6.9422636 -0.16441177 3.004812 -2.6080253 -1.6170206 -1.0657625 4.3888755 -2.172983 5.964836 -1.5793698 2.2630467 -1.1874298 0.0714263 -1.2202679 9.953605 9.911447 9.347408 1.2270665 -4.68505 3.8548245 1.3987806 -1.4019729 -6.2199597 4.9717865 -1.3083593 14.447541 -3.6926396 -1.9704297 -11.901354 -1.112128 3.121235 -1.0160929 6.531011 -5.153805 2.2140932 -10.572826 3.0149834 -2.763782 -4.568768 -5.7228484 -3.9875407 4.0077696 2.998223 -2.4722877 -3.5318034 1.9651895 5.9191065 -4.236384 -9.810114 -8.193733 -5.258871 9.092347 -5.8729763 4.131799 2.2523153 0.6944287 6.798149 -1.803524 -2.8575296 -6.4911327 -0.04289727 8.849017 -9.548496 6.4321356 10.47432 3.5636482 3.6822872 6.840818 -1.6160982 -14.044474 5.5359755 6.057591 3.506838 -4.194896 -3.9887109 0.9325886 2.5528784 -5.5092645 -0.48382354 5.055883 5.279197 14.148588 -9.849752 -4.259711 6.1503024 -9.144335 3.6500053 10.922465 -9.930806 -12.283799 2.8858995 -2.5916615 -0.12075418 0.88660824 0.98626393 1.7975532 -8.720559 0.86566484 -2.2512343 -10.485973 -5.4981804 1.2971805 -3.991571 17.294064 6.5572605 -2.9443047 -5.623536 -1.6833743 -2.2834854 8.477085 -2.1952822 6.0919495 -6.0613775 5.6920147 -0.56964487 -12.078934 0.72615016 13.6196575 -0.91048056 -5.620958 -0.6406665 6.697086 0.88699806 -7.860614 4.999176 -3.8772154 1.4652193 12.489322 -4.491562 0.7655855 -5.4804454 -6.0798006 -1.0589865 2.0413952 -2.6716695 -0.31281495 0.75907606 4.7091126 -12.497985 2.662784 1.2965443 2.6427774 4.3882546 1.5013695 -4.671106 7.981037 4.259531 1.3980365 7.9471474 1.8685502 4.657143 7.397009 1.8556215 -3.2992127 2.1960871 -2.525526 -1.540498 8.879168 -14.656351 -8.916106 -8.485482 -11.632291 -0.8096247 7.3433666 -5.506018 1.4099987 -1.6871006 2.6802678 10.746794 4.644845 -1.742578 -1.3939621 0.70938 -3.792781 2.2917857 2.2472248 -1.4625225 0.81545913 -7.860131 -4.613194 -0.3399251 -4.378372 -2.3285234 4.270575 2.141788 -9.87718 4.3514566 5.510358 12.817691 10.1476345 -2.5060937 -9.495408 0.04817602 5.3911614 -5.4710627 0.8990763 -9.225346 -3.3273356 1.2116532 -8.768416 4.180515 -9.260361 -3.7541687 -4.1458693 0.34471357 3.4774294 7.470508 2.4800537 -3.9581387 -1.4458939 10.2548 16.923235 -10.155289 -0.36592588 7.282775 -5.570559 -1.1348321 -14.522815 -10.325463 -11.414199 9.151009 4.02997 -1.9225125 4.359941 -2.1360524 6.35078 -0.61012805 3.098056 2.2535534 12.294154 -6.9724336 2.518593 -7.6462502 1.1570195 4.3418365 -0.6243773 3.9408267	Buclizine is an N-alkylpiperazine carrying (4-chlorophenyl)(phenyl)methyl and 4-tert-butylbenzyl groups. It has a role as an antiemetic, a cholinergic antagonist, a histamine antagonist, a local anaesthetic and a central nervous system depressant. It is a N-alkylpiperazine and a member of monochlorobenzenes. It is a conjugate base of a buclizine(2+).
86289148	8.07607 17.849346 7.149186 -13.506609 3.485205 -22.115417 -4.373717 13.126862 -2.3941274 9.631545 14.457721 -16.4587 -1.9452274 -0.4994074 -1.2230686 -9.453488 1.6938992 8.803346 -29.690939 5.4317226 -15.757576 -14.267324 -5.3638315 -24.751524 -13.095611 14.899016 1.5982997 20.081371 -11.54483 -13.581438 0.85087943 -10.005809 -2.0422125 15.131798 24.755829 10.706659 -8.399441 30.36772 -3.5406163 12.741576 -12.4037285 -14.343581 -4.5355306 -8.845954 -22.31389 2.181083 -2.5232234 8.175626 -4.608723 17.68871 22.922596 5.178591 17.625921 10.813848 19.310425 -15.012376 0.47403103 0.0230183 -5.9070816 -8.29358 1.3371605 -24.295347 2.728188 27.21805 8.650013 2.9716713 2.509087 -1.0647224 9.924005 -8.629642 0.4973284 0.8705225 -16.758877 13.457841 -4.023115 -0.19886479 -14.217883 16.87709 4.145621 5.022118 -15.428088 -9.272368 -2.2046227 12.123403 4.2675376 -0.60634243 14.257675 10.09746 27.28869 -13.547825 4.262903 10.158968 11.709738 -2.3735168 -3.2574358 -2.5471551 13.879546 -1.0369229 13.715577 11.167957 16.976013 10.252245 -16.704071 -2.7649612 -15.310646 8.024655 3.8447285 0.10537146 9.849142 20.737823 -14.900551 9.782956 -14.559487 -2.4504085 11.099541 -1.3834115 -6.7090707 6.939573 18.49045 19.11531 29.552084 5.64482 -21.883646 -2.4527879 11.445492 -38.916443 23.684565 27.51345 -2.374361 19.944006 22.186687 -10.304211 -14.037099 15.71958 26.123411 -2.0777042 14.918498 3.0516279 32.63285 8.0491295 -13.772734 1.487165 0.36182967 10.523104 32.459606 -32.64621 -10.278903 30.688866 -22.320242 3.581808 12.832082 3.6391118 -21.042933 3.1391928 -8.5722 10.832114 21.578243 26.596504 37.747623 -5.2444553 -27.78128 7.8010874 -17.343582 -13.962798 17.17631 -2.532418 25.22109 20.458454 -19.296831 13.454267 15.59137 24.337065 1.2251939 0.5752344 -5.7373037 -2.0711746 32.53225 14.584481 -18.0288 -22.391521 -3.056145 4.998466 -14.110367 1.1281326 12.630567 5.5315943 -0.4363682 -2.016201 11.298841 14.636298 6.9503975 30.699621 -1.2219832 0.71398455 -3.0868533 4.7427154 6.0049486 12.927481 5.4854617 3.5912113 -16.193792 -3.7027051 11.36459 14.668097 8.480582 -10.008726 1.3458438 2.4101348 4.8581953 10.195619 -8.219508 -2.9953823 5.262783 -17.050896 -3.6320674 0.23026231 -12.180118 -2.3205988 24.314152 -8.030807 -9.524411 8.387362 -11.654622 14.153357 -35.268013 -3.2114258 -13.173926 0.7556315 -9.897617 12.58284 2.7011342 8.390996 -9.259772 -8.979702 1.6410571 1.2365386 30.712366 -3.2894015 -13.247151 -1.95743 -2.2412045 -4.914087 5.5615106 -7.659229 12.985566 6.551834 3.297075 -5.758186 -5.659749 13.0704155 12.990612 -1.7271911 -4.329238 4.6474223 7.350171 0.3543404 10.523346 -22.73547 -14.592044 -4.8843317 1.5091827 -11.998138 1.7035625 -9.513776 15.162231 -2.6856465 2.8407264 -10.000529 17.865444 -8.392273 -9.648761 -3.4581826 6.6705036 1.1022283 11.535119 30.054749 -7.6393843 -17.31198 16.94564 -3.4303107 -4.21909 -6.231349 -9.933377 -5.3122587 21.224266 3.1394906 2.8749092 -10.03702 14.286495 10.346379 18.366528 2.4858556 19.551258 -3.058756 10.392636 -18.808748 5.7939444 -0.36732775 11.936657 12.664463	1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate.
13035175	-2.2171533 3.7962675 -1.4118928 -0.09466293 -2.5793765 -6.096787 0.09026851 0.6599858 2.3178673 0.7843462 0.04517089 -2.7413566 -1.851281 2.7449713 -0.20109451 -0.043653667 1.715122 -1.0844766 -8.539103 3.46025 -2.5915642 -6.2072506 -2.4999049 -2.4375784 -3.0811296 1.2481134 1.4872403 3.065034 0.13677031 -2.513889 1.1592113 -2.514047 2.0789685 4.4033575 4.5684934 2.2778437 -0.9585912 2.076397 -0.62569207 1.8430154 -3.8321955 1.9451765 -0.1888114 -0.5574352 -2.3811216 -1.160167 0.6818232 1.6489153 -1.4780573 5.5831866 3.4434268 0.23394077 2.7586434 1.4089276 3.3562763 1.2190394 -0.9907422 2.488889 -0.2052182 -0.61435246 1.1106559 -3.2557878 0.42103904 3.1417387 -2.7224116 0.45608222 4.0318713 3.1727679 0.2332707 -1.4717679 0.7994664 2.1794138 -2.663663 0.23695844 0.43184036 -2.313386 -4.259235 4.213967 0.97278917 2.2866418 -2.6591873 -3.205538 0.4394555 1.293514 1.8364242 -2.628068 1.3415085 0.6466236 4.037673 -1.3904127 -0.22436816 -1.328632 -0.37905926 1.7052294 -1.4183857 0.87687945 2.2545507 0.7932729 -1.405355 -1.6267828 2.3997362 -1.5058833 -5.192863 -1.8044349 3.8137941 0.107562825 -1.7088549 1.9863979 -0.48623025 0.64800334 -2.0031483 -0.9167502 -0.42164725 -1.2366734 4.1206217 -2.3195434 -1.1853817 1.8626835 3.3359077 2.828507 1.5768517 0.35926437 -4.6740737 -2.5418296 1.8306519 -4.5567436 5.584049 4.071046 -4.098042 2.305609 1.6211889 2.3797219 -4.726159 3.2455215 8.1290245 0.9891656 1.7951691 -0.400007 5.9458094 3.8070076 -1.1489557 -0.42283976 -0.12040457 2.6241858 6.6563673 -3.4587 -2.5436935 3.854681 -2.9569488 -0.5741558 2.644109 -0.14414102 -6.019284 1.9182029 0.8348127 0.5900532 7.6689334 1.7751181 3.95363 -2.6339931 -5.3029833 0.90990627 -2.2305207 -1.1031849 1.3388749 -1.8397747 9.456744 2.5601788 -3.6838012 -1.8488835 0.8492634 3.4835382 3.7653573 -0.5935964 -1.5698484 -0.2721607 4.8282957 4.878794 -1.2824427 0.22512919 -1.8470312 -1.5747411 -5.6451507 0.529815 0.958773 -0.6884118 0.64928627 -0.7677685 2.5514824 -0.08432647 2.2203715 2.3161075 2.3201966 0.9363864 0.013231255 2.2728553 2.9953523 0.8862387 0.4341332 0.14375651 -1.522701 -0.96454215 1.4305619 4.738522 0.8673359 0.3166554 0.8945309 -1.2267994 1.8258315 1.8750267 3.1558068 -0.025755718 -0.43269953 -1.069344 0.46282393 1.9363692 -1.8460392 -0.37049943 2.2275133 -1.8416427 -0.09425802 -1.7126381 -2.1593409 4.0303392 -3.2980838 -2.7297983 -2.3750114 1.877809 -0.8207612 0.63333774 1.1978142 1.5017289 0.71651137 1.1847649 -0.35518375 -1.1608154 2.568386 0.07859822 -3.086194 -2.4811258 -2.3917818 -2.0881798 -2.8109076 0.22206916 3.5285351 -1.2174994 -0.11668468 -1.2387481 -2.4521153 -1.8645278 4.365518 2.1662035 -2.7151172 3.9418235 0.24545279 1.8788456 2.238233 -3.7255478 -1.3994932 1.5970283 -1.649924 -2.734114 -0.12434636 -0.013982352 -1.353731 -0.5670923 3.2003326 0.07139933 2.8014047 -0.4449073 1.1880485 -0.59427947 -0.5629852 1.4047377 4.627828 3.8835077 -0.35503525 -1.4347979 0.8519659 1.11362 -3.089591 -0.62696934 1.290447 2.255154 4.426282 -2.9048746 -2.9402275 -0.4046073 4.299751 1.6759889 1.6872532 -3.9642022 6.571091 -2.2852814 -0.54480255 -6.073467 0.6262397 -2.6651087 2.471803 2.6188054	D-galactaro-1,4-lactone is a delta-lactone that is D-galactono-1,4-lactone in which the hydroxy group at position 6 has been oxidised to the corresponding carboxylic acid. It is a delta-lactone and an aldarolactone. It derives from a D-galactono-1,4-lactone. It is a conjugate acid of a D-galactaro-1,4-lactone(1-).
440623	2.9440699 3.7051191 -2.7219 -1.6460125 -2.2008286 -4.7845187 -4.8605843 -0.6540979 1.4608455 3.8456595 6.782176 -5.7202697 0.17861423 11.798522 3.9178073 2.0207002 8.679483 -0.07574753 -7.573309 5.8863153 -4.9506516 -5.5224338 -4.2639065 -2.9602995 -2.5510767 1.2846303 -0.38903397 11.929659 -0.66379064 -2.4956775 1.1023656 0.832979 1.9972296 4.9592466 5.578969 0.21338594 -0.3939969 3.1860054 -2.4979131 -1.4146861 -5.034974 1.4035609 6.6735554 -3.3722641 1.9547017 -3.6598582 5.3311367 -3.5066686 -0.8270327 5.569659 4.374263 -2.4789894 2.9850185 0.51797926 -0.039504603 5.8515363 -3.1805654 2.7091424 -1.5950391 0.44328862 0.6789178 -3.0872917 -3.982911 4.7989626 -1.3460758 -2.4881673 1.5216142 3.9528506 0.4999603 0.0008200407 -0.700423 1.5520866 -0.7629596 -1.3049988 3.0058846 -6.476021 -3.8884354 9.436409 6.929921 5.7472577 -0.56103325 -3.2942502 -1.097197 4.2960258 2.2146616 -5.4467525 1.3804598 -4.132027 11.719302 -5.4896173 2.7804985 -3.938134 -3.6738827 1.3912946 -1.4202682 3.815388 -1.2251551 0.7442373 -4.982596 -0.6677502 0.86094844 -9.819435 -8.430265 -0.013940021 6.7054706 2.1480832 -5.4691243 -6.8068857 -3.2327614 3.9318001 -6.206017 0.024910077 3.7475214 -0.20335962 7.2830257 -5.569291 0.48628372 -1.816762 3.6460025 6.7812867 2.7071412 2.0327206 -4.447346 -3.024484 8.839174 -8.365771 7.286757 4.1508403 -3.933484 6.1260233 2.4850347 1.4128754 -9.017622 -0.3326254 9.182013 5.303911 3.3198612 1.5297409 5.4124928 7.4455757 -5.7108307 -0.64664364 0.121628694 4.677331 1.9011121 -3.4979303 -4.682392 2.242894 -4.23734 1.266967 0.6186222 -2.6294823 -8.476408 1.7836171 0.52482265 -0.27684817 5.993595 1.1805632 1.5085747 -5.0822377 -4.2898574 1.2425104 -5.617162 -3.2008612 -3.9671202 -3.3439126 7.5063243 1.8255204 -2.1813486 -3.7705228 -2.5057833 1.3116627 3.1942053 -0.49884447 -1.4963928 -2.19837 -0.9101196 4.587645 -2.4290469 5.1533856 1.0408893 2.6295362 -7.9766436 -1.8035839 4.6957426 -2.0176957 -2.356563 1.3241494 0.18346585 2.7055922 5.6402516 2.690897 4.5987353 -2.7869558 -2.6585097 1.2875016 5.54786 -1.6297858 0.29414603 1.1230348 4.3260393 -3.7598786 4.773368 4.2549872 2.6430945 3.771405 0.79168296 -1.2256445 1.3686559 3.918646 -0.73398983 2.0147762 -1.9977793 -3.2148514 3.7001176 1.6349846 0.27215767 -1.9677864 -2.113409 -0.12927182 5.1527505 -7.250031 -4.23594 -0.28875986 -1.2937644 -5.6522474 1.4200666 -1.6735585 0.071898244 -0.8290158 1.465779 1.9435575 5.0471725 -1.2804557 -1.2506222 2.5911682 0.694879 1.8011794 0.163023 -5.128667 -3.4598312 -5.6354527 -5.477552 1.9137144 -3.5142987 -1.7357755 2.2730656 3.6269484 -0.97945374 -2.5870843 2.2666657 4.442738 0.29399192 2.4409482 -2.4228754 3.7277513 4.687867 -5.0695558 1.5734493 -1.0085372 -4.134411 -0.80514616 -4.9734235 1.4406955 -9.060244 -4.0098386 0.118683755 -1.3580158 3.43309 2.2543964 0.513538 -2.408999 -2.7613297 9.799316 7.2038646 -3.5822146 0.77338326 0.7442131 -1.7929385 -5.571649 -9.946156 -6.602201 -2.0030131 3.011668 2.8701901 -7.8322926 -5.328299 -1.1495024 8.567782 3.2451286 -0.48522875 -1.2832255 9.118353 0.22201166 -0.55744606 -6.9618936 3.018404 -4.3087573 1.116406 4.8179364	2-hydroxyestrone is a 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a 2-hydroxy steroid and a member of catechols. It derives from an estrone.
86222	0.46276355 7.0884914 -4.580023 -3.8491457 0.08279765 -4.6103315 -12.315174 1.3368131 -1.64642 0.076583736 8.868909 -8.651619 -0.9498615 11.033977 -2.1270459 -1.1826711 5.5405703 -0.061873306 -13.689496 7.0332613 -8.91326 -1.1839765 -0.18724698 -5.2493505 -4.3669643 -0.77565 0.7651121 7.169433 -0.17452283 -3.8232145 -0.48000622 -1.6976467 3.907686 8.933 0.4636749 3.9386783 7.3419275 2.305335 -0.17748335 -1.2956938 -3.2468696 -1.1415447 0.7932726 -6.871626 -5.0792465 -3.5385556 5.4311657 -6.4632154 1.80862 0.66644865 6.093446 2.7815247 4.042041 3.4192882 0.24567944 2.4812903 -0.98313355 -6.0736465 -5.809372 -3.6636193 0.50602543 -1.7227528 1.4843447 4.768768 -1.3351862 1.777044 3.4182703 2.5605888 1.4346986 6.340822 0.41590524 3.4370494 -1.6547265 -1.7639433 -4.5590115 -1.3963971 0.45624077 6.1567736 11.543837 7.3821626 1.7734298 -2.786566 0.88266045 3.0241055 1.0308878 -4.134268 2.566153 4.4398165 14.068327 -4.037616 -5.76155 -6.1491756 1.3470901 -0.48202357 -2.1240249 5.563061 1.5510077 0.92708033 -4.9123273 4.9830084 4.268901 -4.0551586 -5.467709 -1.6971581 -1.4718841 2.16466 2.1305227 1.8433622 -2.8578045 6.1015906 -1.5714977 -3.0452318 -2.6008554 -4.2286124 2.457937 -4.0150967 -1.2720717 4.563681 2.0341387 3.926302 5.2510867 -6.3212852 -6.6194696 -0.51556975 2.5955431 -4.7905903 10.526575 6.669292 1.4986376 4.2261515 8.290059 -1.8788052 -13.041672 7.134865 12.632701 4.210161 1.6302526 -0.31546718 5.618688 4.060213 -0.7501274 0.51992357 0.43973556 3.7727199 8.850963 -13.450362 -5.1441693 7.027058 -6.8737974 0.3392532 3.6764505 -3.9702775 -8.678134 3.443858 -1.7970742 -1.9290541 8.030714 5.923712 0.051105402 -4.5205135 -2.8438509 -1.5172011 -7.250704 -4.246025 1.1052537 -8.619402 14.339138 3.0458658 -4.888084 -0.30171728 -2.5113122 0.31616488 10.489811 -1.0891585 4.5449853 -6.5146103 7.8867164 1.2706861 -3.746318 -0.51482904 8.345889 2.9528508 -3.3872774 -3.2680635 8.136392 0.8099177 -8.601624 6.2278233 2.7699795 3.6091201 11.239434 2.9203758 -1.3897175 -5.9728475 -1.7105327 -3.8133926 0.5391591 -4.534021 -1.6164844 2.191356 4.3684945 -4.223122 0.16001754 1.1105214 -1.3656956 2.7947056 -1.396328 -3.5650282 7.5687747 2.6463325 -3.0715828 6.4795957 5.691522 5.494689 5.8183274 4.333884 -3.7852051 3.0013468 -5.1033216 0.25822252 4.3053045 -9.648897 -7.9048753 -2.9326136 -9.447513 -1.1462523 3.4139175 -7.1512556 2.4189353 -1.8367643 6.1907578 11.327838 2.36625 -4.92228 1.464169 3.886831 1.0401635 3.7765877 0.5172341 1.8997424 1.0222671 -6.740379 -4.2664638 4.904618 -0.7460166 -2.5189075 6.580059 3.6544461 -8.773987 -1.1390419 3.7187176 8.096673 8.230491 -1.3848718 -8.132322 -1.8454208 4.1642118 -3.1328871 3.3703172 -6.261547 0.8650332 -0.83321494 -4.0075145 3.5361633 -5.6988444 -1.6820128 -1.1779768 -0.18592682 1.0010154 1.3296185 4.5501943 -3.7125366 2.6439517 6.5626516 14.740419 -6.2606473 1.4223895 2.8541045 -3.1784806 -2.2766142 -9.441581 -1.8777606 -6.8320856 7.7758803 4.948092 1.3609576 0.44573778 -3.5276093 0.2597976 -0.39207008 5.066684 3.5666347 8.239384 -8.423445 3.9278688 -7.777082 0.73376304 8.197051 0.15482818 3.7736292	Ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate is an ethyl ester resulting from the formal condensation of the carboxy group of 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid with ethanol. It has a role as a proherbicide.
56927724	3.3511727 5.4410667 2.0505548 -5.692084 -1.4764289 -6.391688 -3.2167022 3.2143278 -6.192581 5.6656365 7.924257 -6.4251547 2.8373976 1.1559756 0.46649548 -4.0533714 1.743649 4.7428164 -9.412449 1.9883213 -4.806986 -3.2783148 -1.1993011 -10.363238 -3.9800756 7.2737503 2.6839068 11.543019 -5.432062 -5.581173 -1.9141026 -5.894381 -1.9525536 5.5729704 9.05138 5.963469 -2.070701 9.6474 -1.699332 6.9809833 -0.40991044 -7.8642883 -0.10115667 -1.2627522 -8.532001 1.3204641 -1.1623654 1.3932256 -2.1854923 3.6352966 6.773363 3.7392523 6.198285 5.5878997 3.4887767 -4.866799 0.15830387 -0.2689529 0.49702105 -3.7913632 -0.06740767 -8.716415 -0.95337826 9.84157 3.7432919 -0.7374611 1.1417372 -0.43566972 4.8349643 -6.5563536 3.2324283 0.02313523 -5.5558553 2.7688239 -1.9777815 1.5754782 -4.0710106 6.1646047 1.8540847 1.9466896 -4.7003884 -2.065892 1.1450013 7.2733855 1.7336824 -1.0945494 -0.25503778 2.0412014 8.41455 -5.422858 2.1387267 4.345234 5.939958 -1.7163942 -1.4624457 0.2607604 0.61340046 0.24568728 2.6909525 3.5106075 4.3120136 1.7742203 -5.219516 -2.1418836 -6.994327 4.852842 -0.67629546 -0.082214996 4.290945 7.888895 -5.957126 1.8186626 -9.853831 -2.8834429 -0.12687531 1.4304723 -3.6797612 3.3734477 5.4006047 8.458221 12.075424 1.3873336 -1.2834063 0.32713765 5.4759064 -15.491217 7.152873 10.871792 -2.7642975 7.0043454 9.628563 -6.5902476 -3.5443938 1.8390312 6.246696 -3.8993313 2.9232304 1.5905094 11.799296 1.5045424 -4.587651 1.0771126 2.5141659 5.827941 8.843669 -12.98545 -3.4208837 7.83029 -6.28111 0.19311306 0.15104172 -0.9172823 -8.551442 1.7284981 -2.5628464 2.7231212 2.2278872 8.754752 12.568748 -1.4327328 -10.284234 5.0914392 -2.106708 -6.5019774 6.404157 -0.3138042 3.4531038 8.080648 -4.112408 5.9992065 1.6532636 7.986302 -1.7181182 2.119994 -1.8017782 0.8407867 12.115337 4.3731723 -7.169661 -8.440985 2.2448018 2.076406 -5.6491623 0.47314423 6.28656 3.3906667 -4.286698 -0.6145789 4.951503 7.6390605 3.3457818 11.632586 -0.23871276 -2.3403506 -0.032918647 4.575981 4.4455767 4.7134132 5.1048717 0.602438 -3.5893643 0.64990467 3.4179099 1.8440909 3.596507 -4.975777 0.6792922 -2.558416 2.5372558 -0.98807 -3.3452501 0.77913713 4.3199606 -8.853677 2.452034 -2.7920392 -3.2811496 -4.6690598 6.5103087 -2.9452553 -2.3576381 6.3745527 -4.080753 4.918019 -14.897546 2.1102176 -5.5975986 0.7011441 -5.2843843 5.705638 3.0817266 1.7133725 -2.4066157 -4.7068434 3.0486584 -0.8755024 9.964882 -2.9409947 -5.877392 -3.737352 -0.98081744 -1.858252 1.6897238 -3.387292 2.0594857 3.4513085 -0.5640081 -1.2966839 -4.003153 7.676791 7.484848 1.0234203 -1.5863771 2.731345 2.616426 -3.4381654 8.004997 -3.618997 -6.760917 -3.871947 3.8570628 -5.432896 -1.6160617 -3.3579893 3.8340285 2.2635329 4.5506616 -3.9699 7.3750186 -3.5539289 -5.2901645 -1.7953982 1.9526954 3.3025253 0.5158267 10.232908 -0.61115944 -0.5985646 5.027231 -4.882334 -6.0512447 2.9238768 -3.7502391 -0.99048245 8.032727 4.9181633 0.56834954 -2.6421754 6.9945135 5.1084514 7.103099 2.599727 5.2324643 -1.7445562 2.3247538 -3.2698681 2.6814435 1.3427515 3.867129 2.7606359	(8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate is the hydroperoxy fatty acid anion that is the conjugate base of hydroperoxy fatty acid anion, formed by deprotonation of the carboxy group; principal microspecies at pH 7.3. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxy polyunsaturated fatty acid anion. It is a conjugate base of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoic acid. It is an enantiomer of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate.
57339223	0.6892111 3.5161622 -2.3908086 -0.7681396 -5.037483 -5.2270613 -5.3692245 1.7484574 0.79916525 4.9899783 3.739342 -2.0282383 0.51743275 12.933232 3.2915967 -0.29754293 12.157496 -0.4267405 -10.863733 5.407898 -4.557983 -3.6646512 -2.9707997 -6.0898066 -5.1539354 -4.0204787 1.2702671 11.9341755 -2.8864741 -2.56828 -0.02972132 -1.1797308 3.051725 6.921457 7.945314 1.0779724 3.3638449 4.5951653 -2.6628587 -1.328943 -0.34500423 3.5700965 2.3740602 -5.0120096 -0.14074701 -4.930743 5.2958155 -2.2568812 2.4417012 5.6378927 6.304951 -4.558576 5.3432736 1.6818594 1.5012248 2.6829515 -4.187629 -1.5716251 -4.8018956 -0.96807367 0.8841786 -0.40437603 -2.0452514 9.300595 -2.660765 0.00510484 0.02517213 2.6800485 2.440379 -0.43105102 -0.66036904 5.563187 -6.415981 0.99706155 0.84262127 -1.9941477 -10.190989 8.822865 7.7331777 7.218469 -3.188238 -0.75097096 1.4565802 6.3209047 0.19523425 -4.5741377 3.147755 -4.087269 9.129847 -5.047719 -2.5710864 -1.4793406 0.7764076 3.3277457 -2.516957 3.0771768 0.20307577 1.8115536 -1.2928962 -1.1650338 2.5922062 -5.9872775 -6.7720494 -0.8389528 4.503145 2.8083994 -1.0478023 -4.820288 -0.94224805 5.424737 -2.6330035 -3.5475667 -4.192289 -4.3087616 7.150437 -7.1458983 1.5901489 2.7604933 6.103862 6.5901966 0.7135921 0.77790266 -2.2477007 -1.4761758 6.69833 -10.427018 9.5485525 3.9186492 -2.943886 7.402592 4.644533 -1.8905843 -12.474518 5.5815754 11.121981 2.8447664 -0.07382743 0.0059071034 5.776769 9.68041 -5.7959666 -3.072162 -0.013717111 5.5609984 9.097698 -6.2303443 -3.2782333 5.5270104 -9.254232 3.2863538 2.3171155 -1.8859521 -15.397301 4.6897283 0.3837741 -2.0778995 4.142969 4.4319367 6.3268228 -7.4258375 -7.002005 3.405514 -5.3748713 -4.603631 -1.8444015 -2.472723 10.452606 8.542485 -5.9023433 -3.1280656 -0.47956967 6.0351663 3.6227448 -0.082689136 0.5379902 -4.0920887 4.0625596 7.0527716 -2.3826714 2.659775 5.732236 -1.5753199 -4.6615577 -1.3058549 4.969666 -7.1680636 -7.93724 1.9615502 0.48173863 1.4638927 8.193432 2.286677 0.87848693 -2.1474514 0.10782318 3.1796863 4.5871964 -4.0329843 1.2348975 4.477431 3.8466887 -6.0084267 4.2378235 3.1641614 0.49721944 2.4025803 0.68781006 -3.0196419 4.474213 2.9456084 1.5655141 4.3817577 -0.2794371 -1.0930667 3.9060013 5.085752 1.3557403 0.14691216 -0.77394307 -0.12707034 2.823229 -5.539128 -3.002278 -1.6206192 -8.681611 -2.60774 -0.66511774 -2.442651 2.0186357 -0.0823842 3.559605 4.4014654 4.3279843 -1.7800952 -0.21479242 1.4786056 2.05254 0.03142988 -2.3103676 -3.6596248 0.8762428 -4.398494 -1.4676633 -2.6846735 -0.8932187 -0.43637514 2.1746526 1.1065956 -3.0088658 -0.821537 3.599256 7.178746 2.5112505 1.8984709 -2.1092677 1.2247351 4.257103 -8.2572775 1.0625852 -1.1703906 -2.963982 -0.0043268353 -8.042587 -4.5482073 -10.470868 0.14230031 0.43764597 0.8845852 4.909263 3.1012995 1.0499443 -5.735132 0.10498925 9.650421 7.008213 -5.861224 0.32583264 4.056345 -1.6749954 -4.807077 -14.500421 -3.956395 -8.737045 4.7460556 1.3933878 -6.4669123 -2.3278432 -2.414544 8.34483 2.8136244 2.9368033 -0.30217433 13.158019 -3.070925 -0.80974865 -7.8967886 0.79012036 1.1326348 1.7648824 4.2360444	Fumigaclavine C is an ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by a 2-methylbut-3-en-2-yl group at position 2, methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position. It has a role as a metabolite. It is an ergot alkaloid and an acetate ester. It is a conjugate base of a fumigaclavine C(1+). It derives from a hydride of an ergoline.
11953962	-2.7556653 2.985098 -4.337493 -0.8028117 -4.7022896 -8.882151 -2.703425 0.16641334 1.1274141 3.5662158 4.745454 -5.6818666 0.020679872 3.3242428 1.9720149 -3.3202865 1.8061004 -1.6259003 -10.17227 7.0197086 -4.8126116 -5.1187506 -4.655603 -5.9647236 -3.2273676 -1.9233319 2.3540893 7.9115276 -5.197473 -5.707917 -1.1045158 -3.3796654 0.6096487 8.287479 5.9551787 5.060331 -1.4652399 2.4778447 -0.12411587 1.7810265 -1.2154639 3.4877286 2.5669174 1.1775281 -4.715238 -1.8364478 5.4160995 -2.797792 -3.3164017 4.4231243 7.56199 -0.05965464 4.3115664 4.8709435 1.8933713 1.4945022 -2.33605 0.7554325 -0.9973453 -3.0730526 1.4292856 -4.1241355 -1.0806208 6.069416 -7.255854 3.3249748 3.7694244 3.3861692 0.1588761 0.959549 2.5107772 3.5787008 -4.902658 -2.5843418 -2.9353025 -3.4003475 -9.4332075 6.4602942 5.6955485 8.582446 -2.9491916 -2.9879038 -0.6444076 6.6123075 1.4370358 -4.080741 -2.1547172 1.3748496 9.286444 -3.8825922 -3.3695579 -1.3138301 -0.6709894 5.4941635 -3.743207 2.229779 4.5636773 -2.6235423 -3.7074397 1.0319057 0.8195934 -2.5257053 -7.111988 0.083320044 2.7245705 -1.3004861 -3.4629316 -2.9598718 -2.9456377 4.928673 -4.0018353 -1.7374784 -4.179427 -2.8600194 3.1294043 -1.6908935 1.1839353 4.83617 2.7347307 7.552768 1.6494089 -0.6887883 -2.8907154 -3.7329216 4.8510976 -5.887074 12.208331 4.48141 -2.5248625 3.9665825 6.3057747 0.13241394 -8.07295 6.81439 7.4528995 -0.6940364 3.495727 -0.13477167 8.562886 6.5445733 -2.7845473 -0.91089916 -1.5381031 2.6485646 10.266045 -6.063844 -5.4904766 7.6520376 -1.8840283 -0.9840665 2.8163955 -3.4702654 -5.6797576 1.3454254 1.9947236 -0.96781826 5.0411663 2.1058362 4.781726 -3.90997 -8.499504 1.1075789 -6.685989 0.17620525 0.2986288 -6.7754655 11.697323 5.5316195 -6.985346 -1.4086337 1.3938832 3.04735 6.7201242 1.549571 -1.3369064 -0.6940768 8.018308 9.320053 -2.2986927 -0.92869616 1.2439775 2.22389 -4.8157578 -0.5109498 2.0228317 -0.11409401 -3.809503 2.8582952 1.3426193 2.2137132 6.709861 4.859707 4.8192396 -0.6432902 -0.47449154 0.6490483 5.509143 0.6872839 2.565586 0.51290363 -1.9508383 -6.0511823 3.3416831 6.920843 0.66810995 2.2700133 3.2370064 -3.2836967 3.5933836 3.391965 1.1619769 0.023975298 1.0278401 1.0549222 4.3707576 3.444974 -2.2102554 -1.6049727 0.7543023 0.111227915 0.061403826 -0.9368371 -5.057719 2.0671356 -8.043789 -1.8566645 -0.14832968 1.5633788 -2.3744655 2.8116899 3.2815084 6.774508 -0.6266842 -0.8616481 1.0504861 0.41994 1.8534815 0.014437806 -4.321902 -2.4328148 -0.7948596 -3.729604 -1.7157848 -1.290062 -0.98815995 -1.7349957 4.2472115 -0.8984692 -4.4362364 -1.5980893 4.8061895 4.116972 1.2593114 1.0220604 -2.9915817 0.61014175 4.572473 -4.5228057 0.7464174 -1.186619 -0.11511527 -3.9614754 -4.2209287 -1.4402758 -4.035383 -1.9527595 3.1636012 2.6480658 4.126667 1.4045768 0.42428702 -3.0644898 1.098584 9.600791 6.4871364 -1.0602614 1.3915218 -0.08872294 -0.46273768 -4.6328945 -8.178774 0.4238792 -2.2170348 5.173269 6.8496246 -4.191039 -0.40304026 2.0601225 6.177832 3.0739954 7.544042 -3.9366946 7.7453465 -3.9265823 0.2428595 -7.232238 0.12756574 -0.028468527 4.4542766 3.8341844	Epithienamycin E is a member of the class of carbapenems that is (5R,6R)-3-{[(E)-2-aminoethenyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid in which the free hydroxy and amino groups are carrying sulfo and acetyl substituents respectively. It has a role as a bacterial metabolite. It is a member of acetamides, an organosulfonic acid and a member of carbapenems.
6422843	-3.037627 6.9439573 -3.105126 -3.943331 2.1213262 -7.0047607 -10.811942 2.1263654 -5.075233 2.8416436 8.099839 -6.5570455 2.169834 9.112878 3.7520328 -2.4772122 2.6765385 1.422499 -12.444029 6.8317003 -5.5867085 0.37952566 0.12562725 -8.136666 -1.6404699 -1.607871 -2.502161 9.741545 -2.1378317 -6.6456966 -0.9764496 -1.2587873 2.9624734 5.3557625 -0.33845964 5.595676 4.220656 3.9716487 1.2232766 -1.6583383 -3.3865345 3.9075189 2.2069826 -5.404817 -3.5025651 -5.7290616 9.681316 -7.696538 -1.0934639 2.7317686 8.725985 -0.14075416 5.6847544 3.0322032 -0.69540656 -0.47969455 -3.2282476 -7.5003095 -7.2930784 -1.1275355 -2.311154 -0.52925414 -0.7585131 5.126284 -2.0456307 2.0675893 -0.9114063 -1.2431455 0.48700482 4.614286 -0.367809 4.026267 -2.0594513 2.645769 -3.635941 0.4843506 -5.324021 7.0225573 7.8797812 9.188094 1.9354882 -4.296686 1.9154403 -0.5918177 -1.9472495 -1.7715555 1.7605531 0.34079656 10.868978 -2.4319851 -3.549975 -7.354293 2.1886976 2.5105011 1.1271193 2.617717 -0.23118165 -1.0496457 -4.9365687 0.20820001 -2.119983 -4.0003166 -6.346948 -3.9009395 2.3871717 2.328101 2.4843802 -7.1434746 0.13528848 6.3383884 -2.8574955 -6.4409885 -8.296384 -3.8724139 6.476347 -2.6259608 4.9571733 3.7496321 -0.4396006 4.2116876 3.0227103 -3.7818995 -5.513771 -1.5416691 8.517859 -8.950651 7.784992 5.765947 1.8423297 4.3519325 8.140944 -1.3601823 -10.692424 7.124366 7.85756 5.0911245 -2.2223716 -3.5370448 3.3450289 5.262973 -2.7922902 0.6737927 -0.7585951 1.3867917 11.519806 -10.378403 -2.3065343 4.8149858 -8.023808 2.493287 10.907173 -6.03999 -11.231038 2.6694512 -2.1526747 0.6181967 4.283249 1.2009586 3.0053208 -8.956981 -3.4791849 -2.2417707 -7.793185 -3.1464896 5.662106 -6.2679777 16.041456 7.5132074 -5.8567953 -0.5843375 1.7181954 -2.2620392 9.218776 0.15970682 6.0211325 -6.1303186 6.013938 -1.1338584 -7.0547748 0.012426153 9.566909 0.58640546 -4.5932016 -2.5320396 5.9592867 0.37253794 -10.046218 5.9691486 -2.892439 -0.22212858 10.178064 -2.8006892 -0.0013004541 -3.8856318 -3.8642004 -3.272905 2.9792962 -2.2974937 -0.29122496 -0.36779124 1.7216686 -10.219675 2.1920462 3.5978277 2.0979617 2.3268657 0.7525959 -1.4149458 7.5236206 4.3445096 -3.2621455 8.057531 4.8393607 2.7967486 5.5177145 3.2447884 -4.52359 6.1981716 -0.26673996 -2.0652497 5.525198 -12.443618 -8.386439 -2.5059934 -9.8647995 1.1735975 8.291984 -4.2919273 2.362897 -4.179589 5.185204 12.454102 1.2988335 -3.3660693 -2.5350137 1.9326662 -1.5512812 1.4018093 -0.48595414 1.1783322 1.9146686 -5.4290514 -4.1019473 0.08224818 -3.1693418 -3.4296074 6.258456 0.54430676 -6.691778 2.0996633 1.8799397 6.0284133 8.12789 -3.0775108 -6.3761644 0.44685468 3.0331647 -4.8198752 0.14066015 -7.0427866 -1.3947734 -1.4946465 -6.212471 4.2343087 -5.674016 -2.057436 -4.238917 1.3334769 0.0837185 5.401694 2.064835 -3.4386334 3.4639325 8.528015 14.661152 -7.1871786 2.4456985 4.1852837 -0.84753877 -0.515241 -10.157871 -8.656051 -8.544843 8.378685 3.905939 -0.9007358 7.684867 -3.3682702 3.8649108 -2.1148715 2.8742566 2.8788168 8.257481 -6.268792 4.8847938 -4.0902095 0.98169667 4.0237117 1.1027999 5.470265	Pyraclostrobin is a carbamate ester that is the methyl ester of [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamic acid. A fungicide used to control major plant pathogens including Septoria tritici, Puccinia spp. and Pyrenophora teres. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a member of pyrazoles, a carbamate ester, an aromatic ether, a member of monochlorobenzenes, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.
8180	1.0969992 1.7929033 0.18916789 -3.313632 0.79004234 -2.2657921 -1.1216162 3.0557623 -3.130663 1.7013124 2.3786135 -4.825872 0.6813433 -1.658727 -1.1461995 -2.6206033 -0.1858621 2.0746593 -4.6929684 -0.09155519 -2.6517305 -2.2377896 0.39386022 -6.695639 -0.77702206 3.468663 0.27605677 3.7973328 -3.1660395 -3.4757671 -0.043192267 -2.515152 0.20060529 3.8480215 2.6670182 3.355121 -2.502643 7.2410727 -0.5699753 4.561808 -1.8588337 -3.5970786 0.066499576 -1.2052649 -5.536673 0.13359202 -1.1829351 1.5919403 -0.121783555 3.3749259 3.19929 1.9785875 2.7624915 3.844504 1.9077612 -3.018732 1.0627201 -1.2115104 0.5353848 -1.7352548 -0.66547394 -5.8251257 1.0657773 6.6214566 2.431255 0.3719551 -0.25602844 -0.72091156 1.7851846 -0.8167206 0.3280005 -0.6711706 -2.598238 2.4832401 -0.9160316 -0.57964253 -0.44692227 2.6475775 0.6025393 0.5462724 -3.044865 -1.6972485 0.027466638 3.9879549 1.1988361 -0.52490366 0.8915872 1.7341954 5.4976597 -2.9074411 1.1061097 3.812022 2.6256814 0.0142636895 0.6600168 -0.24156237 0.8076792 -0.45301193 2.498377 3.1412048 2.3014288 1.8066173 -2.8142092 -0.57993424 -4.4881063 3.0545855 0.45362204 0.7543456 1.331026 4.5191174 -2.1538029 2.8456125 -4.1285777 -1.3234482 0.048122436 -0.5753762 0.17231458 2.5011687 2.5941834 4.7385836 5.14219 1.9759983 -3.539201 -0.78580856 1.4589658 -6.3600445 3.3812387 4.876951 0.67690945 2.7376323 5.6836367 -3.211061 -2.4982646 2.061164 3.4734063 -0.852501 2.34581 1.7769284 7.8229346 0.08391437 -3.4780529 0.78226256 -0.14140947 2.8051932 5.689093 -7.8914056 -3.3011074 5.222231 -3.8339381 1.4467458 1.3795991 -0.42589605 -4.2103496 1.654725 -2.501762 1.6607602 3.7116272 5.3519363 7.5754914 -0.48332602 -5.95142 1.1044384 -2.984694 -3.712376 3.5217571 -0.21037813 3.8983052 4.8701315 -2.8059626 3.554437 2.3213298 4.4620156 -0.15018815 0.9952149 -1.3616452 -0.11382605 7.2730374 3.0732784 -6.0727987 -6.410097 1.1798565 0.07941507 -2.956106 1.2676277 4.4034033 2.5256507 -1.8793948 0.34584066 2.3402405 4.6135793 1.9707978 6.311648 -1.1797881 -0.44458142 -0.6884597 0.738226 1.2463913 3.7672276 2.8933501 0.4133196 -4.0033545 -0.44530287 1.5071911 2.6767406 -0.14029893 -3.813111 0.86579937 0.3628158 0.32241565 0.9794229 -2.003983 0.11624731 2.7881672 -4.9365373 1.766177 -0.9921967 -4.4067187 -1.7526046 4.5477405 -1.725466 -2.0375414 3.3964314 -3.3914554 3.27869 -9.117057 1.2112405 -2.3746982 1.0056427 -3.6880364 3.2505145 0.08980642 0.7761506 -3.2388542 -2.5629215 0.19736888 0.8584633 5.685953 0.35701695 -2.4375143 0.5219318 -0.5535791 -1.3356271 1.3458211 -0.4204817 1.5312502 0.41153824 1.8823156 -1.1386429 -2.6422973 2.8891792 3.6910057 -0.663853 -1.5727776 1.0083573 0.68458736 -1.5486617 3.6414142 -3.3523407 -3.581259 -2.8898292 1.0237793 -3.4111948 -0.83071834 -2.1901922 2.2187815 0.30483344 0.72427875 -4.076678 3.8646395 -1.7307065 -2.746002 -1.8201418 1.9171162 2.0323684 0.08626533 4.8748255 -2.5417871 -1.8978168 2.7423356 -2.3226032 -3.4341974 -0.2593562 -0.51600134 -1.517938 4.162619 1.5373333 1.0442657 -0.5144097 3.55591 2.5532045 5.2728176 0.6919197 3.4857442 -0.41080222 1.3407868 -4.4791055 2.7372096 -0.41816488 2.986138 3.2595193	Undecanoic acid is a straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series. It has a role as a human metabolite and an antifungal agent. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an undecanoate. It derives from a hydride of an undecane.
54671203	-4.036741 6.6434693 -7.685888 -3.5446866 -3.6258874 -11.414377 -3.214736 2.2065334 1.0136088 5.7607226 4.910112 -10.555176 -2.3363023 10.647613 5.034672 -1.9373069 8.652196 -2.430128 -21.230623 4.946406 -1.267136 -12.317379 -4.2643857 -2.8688483 -0.005273655 -0.2935133 0.22888796 9.418781 0.5007516 -9.4857 1.1460847 -2.3130825 0.1021871 8.755865 8.106195 1.4761753 -4.701889 7.4866877 -0.8690891 -0.07817498 -6.4269376 3.8290322 1.5922253 -9.944666 -2.3335075 -3.4289398 2.3721864 -1.9444475 -0.8007957 10.23663 7.681351 -4.1484766 4.4124928 3.060224 1.896149 4.9899883 -8.051192 -1.4895993 -5.095916 -2.2068884 -1.3282474 -1.2470986 -2.741042 8.012286 -6.511556 0.8906133 5.7614822 7.9301815 -4.110901 4.0167522 1.3353639 1.3427402 -8.65409 1.2065676 -0.21179456 -6.595638 -7.9213824 10.416849 8.4950905 12.745695 -2.9532516 -4.8363805 -2.9340417 5.6228986 1.8629798 -2.7629514 4.6868033 -2.8179147 9.066774 -5.725608 -1.3659221 -0.9698626 -3.328878 -0.33468568 -3.8799586 2.7254553 1.4492126 2.1052122 -2.3095055 -2.0913014 4.187693 -10.575767 -13.044498 0.05349396 10.045891 2.050414 0.6440171 -4.4027667 -3.7701342 0.038997877 -6.5100193 -0.44847834 -2.9575405 -5.2982187 12.654042 -5.609016 4.9622283 1.1419735 1.8189183 9.714929 2.4866586 0.36142817 -7.727849 -0.36717272 6.437086 -10.93623 9.532405 5.338966 -5.044254 5.65893 8.660885 0.6788775 -12.564633 4.3341227 16.955147 5.541464 2.77452 -2.0030024 8.948913 10.483664 -5.1682544 -3.386942 -4.3235083 2.5546827 9.948048 -3.7796948 -4.6379485 4.3297896 -11.175401 -0.8989551 8.716367 -2.4770963 -19.389746 5.02861 -3.165052 -1.7152965 12.921413 2.0361094 1.398977 -9.875871 -6.5831957 2.8090696 -4.261644 -2.2415326 4.8455777 -5.777341 19.442242 8.403411 -7.709615 -6.26637 -0.40391204 5.824029 8.266012 0.2987665 -1.9069791 -4.1862745 5.8374333 4.7766395 -5.9058127 3.444916 0.22351953 -2.800931 -12.374607 -4.683042 1.9116018 -6.431159 -7.7533417 5.6949487 0.5498385 -0.25472158 6.7708354 3.6039407 2.080128 1.9681623 -3.9913828 -0.041412853 9.0539465 -1.8242165 -0.14495727 3.0796132 1.6717966 -11.883063 1.653141 7.226573 3.0800543 -0.5924928 3.230024 -0.6942624 6.014924 4.6539598 1.0384377 8.5335045 2.147467 -4.284071 5.487588 3.5487947 -0.16990705 5.9875946 -0.08279698 -0.66178095 -0.20568967 -9.59322 -2.4743717 3.6831143 -7.3234024 -5.298198 2.166386 -4.226814 1.5506675 -3.4055383 6.7113476 5.9063125 1.1326421 -1.3042939 -4.236666 3.1803987 -1.0484684 -3.3320735 -1.6320193 -6.800091 -2.8614404 -3.9104097 -7.518095 1.7901806 -1.4410044 -6.064924 2.0763917 0.83816284 -0.31148 -3.5765028 6.937092 3.2737308 -4.082099 8.000489 0.022613123 3.9128058 4.8977637 -7.7185445 3.3046374 -1.9844649 -1.7649359 -8.559431 -5.3216186 0.32322976 -5.5058813 1.7053494 4.3018417 3.909993 3.354629 2.7058656 1.6329135 -4.6006246 0.55267715 12.845505 8.190202 -1.5113688 1.7007954 6.8307724 0.9423623 -5.2421465 -13.460798 -8.894946 -3.0251625 6.0045624 4.050228 -8.578346 1.062355 0.07194804 10.548336 2.5089936 0.1587043 -3.7988725 12.067386 1.2096459 -0.45233124 -11.149634 7.841705 -0.14157385 6.849907 8.803539	Doxycycline is tetracycline in which the 5beta-hydrogen is replaced by a hydroxy group, while the 6alpha-hydroxy group is replaced by hydrogen. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has a role as an antibacterial drug and an antimalarial.
92782	5.0822372 6.530574 -1.0580907 -1.08164 -5.283284 -7.409827 -4.9327445 -2.3318129 3.1961792 6.482343 3.725289 -3.934645 -2.2304652 8.417092 1.4069271 0.12497806 13.302236 -1.2710865 -9.250885 4.8128314 -3.33388 -10.85192 -7.291638 0.6416043 -5.294057 0.30791694 -0.5643902 9.345926 0.788329 -2.787888 1.0099685 -0.3902251 0.030967265 6.811003 8.721639 -1.186574 -1.3031546 5.02722 -2.0572126 -0.18674374 -5.5511107 3.2555306 10.984838 -4.0231476 -1.4084727 -4.5986705 -0.0880422 -1.0123498 -3.4369414 2.7412817 8.302163 -2.900488 4.8294935 2.5703473 2.02111 9.741923 -1.9366033 5.3030806 -1.114445 -1.1958996 8.370652 -6.2898417 -4.66972 10.868306 -3.3673284 -2.2458324 5.1917286 5.5989456 2.3959103 -1.3660706 -3.512805 1.9627115 -6.894846 -1.9587817 3.5818665 -4.3487105 -0.9600003 9.34825 4.112735 6.496926 -2.52132 -2.7495244 -0.4899797 8.187182 3.364754 -6.6894608 3.2491307 -3.012381 8.188191 -2.7078679 3.3195503 -0.785185 -4.6107087 1.7796736 -4.451741 3.023773 1.5996923 2.1304808 -5.503054 -3.210096 3.530177 -7.862166 -8.722344 0.3891564 7.594455 4.901419 -3.4304245 -6.0154853 -3.6557 6.4371004 -5.4691963 2.510636 4.1781287 0.106459565 7.669054 -5.095 -1.1845692 -2.6476119 8.02404 5.1921067 1.6859286 0.7397708 -5.0882626 -2.9163685 8.5684185 -9.196454 8.802377 2.4270349 -3.5921519 6.918363 1.0477612 1.8065703 -8.92192 3.4273114 13.364638 3.9766555 3.8958278 3.3910167 7.889808 7.050237 -2.0449486 -2.6749914 0.9230125 3.973652 4.6546855 -5.022948 -6.1912336 4.966874 -4.8962765 -1.6786443 -1.9889914 -0.95800644 -7.4338584 3.1864293 3.8067698 -0.59955573 6.6375065 4.08298 4.076903 -3.926667 -5.55959 1.4807649 -3.056848 -2.6496334 -6.7872224 -1.7454526 13.034349 3.2884114 -7.551253 -5.807248 -1.6608691 5.3072796 3.364431 -1.4573731 -1.5819457 -3.5890331 1.3045733 4.622984 -0.80786586 5.241562 -2.3559937 3.4019287 -7.2563696 -1.6040198 4.569712 -1.0062314 -7.6294746 2.2439814 4.804483 1.2041305 8.096071 3.4051518 2.7770839 -3.3804955 1.0497504 0.7525233 9.525506 -0.09267194 1.8854684 3.6645198 1.1438624 -1.3930547 3.1185946 9.127863 1.9314291 1.6028687 5.7471485 -2.0146022 3.9118428 5.520746 1.0184431 1.6936897 -3.2638988 -7.094982 4.372554 1.790557 -2.2990906 -3.3264556 1.3194463 1.1362259 3.9414084 -6.1690807 -3.1614904 0.90696263 -2.384662 -7.6554766 -2.2989397 0.1863583 1.0861398 4.1483135 1.6676522 2.626925 4.2214293 -2.7894685 0.79207814 4.0891194 3.430575 0.05900958 -3.3270807 -8.5747385 -3.4565935 -2.0116394 -7.219694 2.6417747 -4.3885884 -5.5011854 -0.19530588 2.6733913 -4.8919578 -6.8450856 3.8797905 2.4230762 -4.379352 2.562823 2.4210982 8.115253 6.1732726 -4.541079 1.2635369 -0.37389672 -7.3215466 -1.2941744 -3.0925834 0.031906843 -5.525488 -5.4901032 3.335971 -1.6700515 3.7547169 -1.9363998 0.5644127 0.08300091 -2.644753 8.093456 5.900947 -0.44312444 -0.9450378 3.6897364 -2.9231415 -3.7863123 -10.475424 -3.7979202 -1.8156838 2.2026324 -0.043788925 -5.505091 -9.667863 -0.263322 6.929511 1.8003542 4.501726 -3.5946643 13.453881 3.497601 -3.1026974 -11.9204235 4.6129985 -5.257185 2.4148297 7.7543244	Gibberellin A7 is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and development in plants. Initially identified in Gibberella fujikuroi, it differs from gibberellin A1 in lacking the OH at C-7 (gibbane numbering). It has a role as a plant metabolite, a bacterial metabolite and a mouse metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin.
25323004	0.43227562 10.7137165 -3.700526 -6.4575343 1.0426145 -6.093612 -13.19424 6.0162086 -6.475064 5.350487 9.838314 -10.276322 2.015657 11.722263 4.715015 -6.2590075 2.661872 3.2986364 -12.300909 5.831889 -7.0824127 -0.24678628 -2.5350757 -10.93884 -2.692722 -1.0478547 -3.0082724 8.272449 -4.458392 -8.051865 -2.0582705 0.35307404 2.8219178 5.541774 2.0376244 6.0271173 3.9398797 2.8948107 2.5961988 -0.77672887 -3.7246337 3.3218348 2.6119328 -4.8303304 -4.228912 -2.831916 12.61301 -7.1164885 -2.5356405 1.7924992 11.752505 0.010496736 4.1753254 6.9979568 -2.2166204 -1.3114538 -3.1424055 -9.735908 -8.396537 0.20966198 -1.667599 -2.7386084 -3.179309 4.8445287 -1.8248153 2.51511 -2.1438613 -0.28378212 -2.8746846 7.243576 0.3044464 1.8273687 -4.936222 -1.0959834 -4.701892 0.59330034 -6.6468725 9.407825 9.37312 10.244813 2.23769 -5.6870303 4.982167 2.4816706 -4.223658 0.4830052 2.4716697 -0.6930399 11.236384 -5.675139 -4.7735205 -10.137427 -0.08395742 -0.8230121 1.1169719 2.6759372 0.9366062 -2.6804073 -6.8100796 2.3527172 -3.2238908 -6.4640265 -7.3837695 -4.2037115 5.419782 1.4198339 2.7807844 -4.8489795 -0.5035318 6.2302737 -2.7178638 -4.793658 -9.555547 -5.242979 10.323563 -4.7353153 5.0505342 2.0067163 4.5964136 8.614541 4.5353146 -4.0823107 -10.504849 -1.6039042 12.227763 -8.067146 10.5948715 9.076404 2.384316 2.0905018 9.521591 -0.45023 -13.022461 4.4622498 11.92082 5.798668 -1.8430344 -7.0398946 4.7282133 7.558769 -3.1676452 -0.79825807 -1.4504652 7.0906506 13.538905 -9.255978 -3.9582193 4.8929377 -9.198563 3.764494 13.487029 -6.375265 -16.400486 1.8409398 -3.8178203 -1.8758215 4.5279183 3.0137076 1.5351611 -12.000311 -1.3994653 -1.3231593 -9.301684 -1.7995851 8.313752 -8.585951 16.12636 5.3586273 -2.9269478 -1.3512435 0.1460377 -4.959217 10.918032 -1.2815425 6.622939 -4.8495007 6.3418927 -0.74815214 -5.161874 1.8295026 11.538297 -1.7253587 -5.473123 -3.6625943 6.3072844 -0.73093754 -10.467823 7.8863993 -2.7713394 -0.11869987 13.554889 -2.4206986 -2.505252 -4.481422 -7.3345876 -4.0119815 0.99659085 -1.6102166 0.3167479 -1.5572572 2.6251822 -13.219114 0.15540771 4.604125 -0.08600937 3.2398028 0.8749798 -4.627853 10.98039 4.6105065 -2.8231437 12.898313 8.1788 7.6083074 10.471645 5.415544 -3.6863546 6.333625 -1.1707417 -2.4709702 4.8869176 -17.995155 -10.504177 -4.750658 -15.4833765 1.5204625 12.4626875 -8.417093 2.801739 -6.242364 0.84535027 13.613281 3.0421174 -6.3008537 -2.0722167 1.9384739 -0.8044062 0.78538406 5.203788 0.05632226 2.5567386 -11.445581 -7.161299 0.25788057 -1.3209285 -5.8447175 9.51329 2.0961962 -6.4506702 3.356903 4.9712963 7.448694 9.914859 -2.8830714 -6.2816486 0.53299296 5.983726 -7.79416 1.0763676 -13.498596 -0.69288975 -3.273437 -12.015552 5.9341874 -8.863996 -1.4473268 -4.7037015 1.6986947 2.3899288 7.0346975 2.3870416 0.09687194 4.404556 13.076192 17.651903 -7.864515 6.300808 4.537478 -0.85197484 -2.762813 -7.6758914 -11.588827 -6.591045 9.757552 5.726223 -2.5233169 6.553385 -2.889815 5.141399 -2.1000626 4.1129484 3.1392214 9.231844 -5.111823 5.3953257 -5.771186 2.7748854 4.389099 -0.3289731 6.0134425	Candesartan(2-) is a monocarboxylic acid anion resulting from the deprotonation of the tetrazole NH group and carboxy group of candesartan. It is the major species at pH 7.3. It is a conjugate base of a candesartan.
61664	1.2774348 1.9254135 -2.508626 0.10375181 -1.2629435 -0.101252854 -0.48904955 -0.65071404 -0.8284924 0.9075316 0.612856 -0.39470625 0.16040519 3.2969127 -0.5654249 -0.3200127 1.7846918 0.7035692 -1.6817201 2.1234539 -1.2739991 -1.6643909 -1.1716224 -0.030778237 -1.408914 0.21615472 -1.1486825 1.7355663 0.56462663 -1.3455867 0.041975483 0.37571257 0.4821661 2.7340846 2.810927 0.17345339 -1.0184412 0.0068306923 -1.1975873 -0.39296785 -1.4563253 0.8134484 2.206475 0.5700341 -1.2452484 -0.33819306 1.7975715 -1.2927182 -0.34158325 -0.30022854 0.9737199 -0.2531585 1.2498549 -0.017858684 -0.44467512 1.6636254 0.24649385 -0.29620996 -0.8074381 -0.49725306 0.3487986 -0.5450166 -0.32329708 2.4846745 -1.373694 0.37757194 0.47849396 2.0986402 -0.37474155 -1.7315701 -0.6551242 1.9707513 -1.1320338 -2.1012666 0.8685278 -1.955483 -2.058568 2.2950122 1.5980406 1.472786 -0.9536008 -1.791841 0.35529667 2.375986 0.87151515 -0.45992494 0.7237228 -1.0544205 4.1981616 -2.5689292 -1.1183457 -0.61419183 -1.3997967 0.8830685 -1.9494252 2.0619001 -0.043036155 -0.42263943 -0.14345083 -0.5745155 1.2539763 -3.8059196 -1.5718575 -0.8643977 2.0979872 0.036098763 -1.265079 -1.6525903 -1.5677114 2.4340158 -1.9196045 -0.52066827 -0.6795338 -1.0179498 1.0967422 -0.8603723 0.53182185 -0.37333786 0.6068816 1.6051419 0.8411258 -0.65256953 -1.2567102 -0.1865301 2.3101063 -3.6186411 3.7891119 1.2057542 -0.13422534 2.515812 1.2990322 0.17975873 -3.1882696 1.3200605 3.1566143 0.035847034 1.9358327 0.66846764 1.0638411 2.320494 -0.6987605 0.55727136 -0.041764557 1.2273251 1.2580063 0.41303205 -2.0546694 3.2000353 -1.7163293 0.0047788955 0.15749195 -0.39167315 -1.3187548 -0.033966735 -0.98300815 -1.8313191 1.6907922 0.36510468 1.1023779 -3.0980961 -0.75852156 0.5428617 -3.366456 -0.17079823 -1.2708555 -1.8740766 2.8341146 1.0510775 -0.38900346 -0.402574 -0.62563676 1.1046299 1.172163 0.5293076 -0.34018344 -0.8070717 0.035525978 1.5097352 -0.17586334 1.1982116 0.10569775 0.6092953 -1.5691154 -0.26335484 1.013118 -0.8749398 -0.30375022 0.97998834 0.0059712306 -0.14253879 3.30712 1.3980385 2.3112674 -0.93298775 -0.15287454 -0.440818 1.2131436 0.34459472 -0.46170878 0.17151615 1.3589528 -1.0342356 1.5004032 1.4360425 1.2368245 1.7073476 0.13777839 -0.770291 -0.36147267 0.8203801 1.4239765 0.13057283 0.8610436 0.36891574 1.5921046 1.2510248 0.08281498 -0.74436086 -1.5586832 0.22149912 1.8126757 -1.2433656 -0.111346856 -0.57335097 -1.0496773 -1.4599497 -0.35459208 -1.1884192 -1.4971063 -1.13947 0.54507554 -0.28212404 1.325769 -0.4669857 0.08895455 0.6945618 0.036044754 0.13684675 -0.11545555 -1.2060381 -0.41804147 -2.6537142 -1.8669502 0.6430417 -1.2380879 -0.21925974 1.650053 0.9428805 -0.25669008 -0.89542687 1.8154775 1.1159182 -0.21182923 0.7727697 -0.16208006 1.517905 2.7176766 -0.88965946 0.22104733 -1.7142073 -2.0381126 -0.36230236 -2.4952412 0.6060376 -1.5949241 -1.657371 0.31025642 -0.06466261 1.8548591 0.98165244 -0.7874259 0.4687263 0.4524281 1.3979111 1.1902685 -1.1744832 0.22702003 -0.41375285 -1.420333 -1.783875 -2.2289066 -1.1846368 -0.6585333 1.5629351 0.3465142 -1.6413926 -0.98151547 0.17190611 0.9286789 0.49004802 0.25437626 -1.7520902 2.3757133 0.21554856 0.19710663 -3.0720022 0.42140725 -0.3263584 -0.5557673 0.83498317	2-methylthiolan-3-one is a member of the class of tetrahydrothiophenes that is thiolane substituted by a methyl group at position 2 and an oxo group at position 3 respectively. It has a role as a flavouring agent and a metabolite. It is a member of tetrahydrothiophenes and a cyclic ketone. It derives from a hydride of a tetrahydrothiophene.
40486877	4.0259337 7.0804105 2.3498065 -7.7255826 -1.2246549 -5.6268783 -5.8631864 3.2589352 -10.009031 7.635079 12.208257 -6.0816426 5.1779957 -1.591464 0.5925499 -5.4699845 4.34662 5.975101 -10.960966 2.3911731 -2.8981411 -3.6221685 -0.34866306 -11.521528 -4.445859 6.910564 4.0122986 11.04305 -5.5483627 -8.010829 -0.99826705 -7.3939657 -3.0471444 5.7652717 12.304844 8.026053 -0.07320158 11.682688 -0.22452 8.882822 0.57400507 -10.354796 -1.4127983 -1.4571949 -9.789861 3.5579317 -0.38641292 1.6443291 -3.6618266 4.695544 9.545877 6.007866 8.446235 7.411709 3.7274144 -6.1844583 0.50456285 0.1667843 0.25187644 -4.6217113 0.811185 -9.132675 -0.011194324 11.8020525 3.3333392 1.6550876 2.418867 -0.8915026 5.237717 -8.953154 4.4192033 -1.3036178 -5.8925095 1.8427416 -2.6695185 2.8782203 -3.2985983 6.822083 3.9038699 2.5387678 -5.41619 -1.7720879 1.3805345 10.9446535 2.9639966 -1.3167267 -2.0901604 1.4024463 9.994737 -7.9725647 1.8645413 4.6752863 7.6574063 -1.114358 -2.2479515 -0.940692 0.36087826 0.14266735 2.0161104 4.207252 4.6917076 2.0928094 -6.1165113 -1.7231784 -8.466719 5.2927322 -0.79424363 -0.46208593 4.672261 8.352363 -6.1510363 1.700785 -11.736806 -4.0571094 -0.43673587 1.6114157 -6.142886 7.172937 6.0306087 9.837277 14.986448 -0.4262717 2.6915698 0.10039778 8.558075 -18.800009 9.579124 13.881834 -4.104313 11.160662 11.525438 -7.922582 -4.7057905 3.5841792 8.533197 -4.3449006 3.4396956 -0.43369353 14.20759 4.016087 -2.8569145 -0.3189398 3.2578793 6.187276 9.559677 -16.378716 -3.525682 10.576892 -8.322448 -0.6906502 -0.19409695 -1.8554866 -9.871136 2.0190306 -3.003889 1.4353973 2.4857132 8.799364 14.825582 -3.5479589 -13.432316 5.7435913 -2.474409 -6.4375362 9.944832 -1.2453347 2.8609622 10.736664 -5.582838 6.2554874 0.10868658 7.0555363 -0.06283709 4.0810995 0.11309699 1.5686092 12.483906 4.39398 -8.302907 -7.6922555 2.6794062 2.6798108 -4.7148805 1.5431274 8.198262 2.8885252 -4.3486013 -0.86932117 4.2713633 8.248785 3.0698361 12.15684 0.23158176 -1.8104752 0.61853945 5.2186313 6.359118 5.635635 5.919336 1.6918033 -2.7947626 0.9656277 3.0649602 1.720772 1.9730468 -5.958301 1.6964684 -2.738285 3.0686138 -0.8374071 -4.5249405 2.386112 7.1007285 -9.891971 4.9032793 -3.9019728 -1.9697475 -7.8606553 6.117658 -3.5824049 -3.473508 10.988918 -7.1919785 4.5524483 -17.122572 5.078705 -6.714833 -0.91189325 -6.574288 4.9470224 3.723656 1.5201302 -3.689138 -6.442912 3.547267 0.9740874 11.13735 -3.146345 -6.90172 -4.3752785 -0.6015241 -1.1740965 1.3920965 -2.357256 0.72370803 3.5058417 -1.2084409 0.6525042 -4.9611597 12.440525 10.870276 1.6222188 -1.368598 2.2334344 3.0123267 -5.4440055 11.317305 -3.7284586 -8.058269 -6.9632707 5.3695526 -6.6723504 -3.6857402 -4.022748 2.6543224 2.4009464 5.823458 -3.4392474 9.9945345 -3.4531512 -5.9836946 -1.4894933 2.486461 4.4419966 -0.96172947 11.175479 -1.0225519 1.2046888 6.5198274 -4.981742 -8.054065 5.9626136 -3.700987 0.64762235 8.821596 7.7260256 2.0885794 -4.6359835 7.40747 6.2617793 8.5361 1.4655237 6.175207 -0.73489517 3.9290342 -3.5285301 3.505442 1.6063273 2.662665 2.8026521	N-arachidonoylglycinate is conjugate base of N-arachidonoylglycine. It has a role as a human metabolite. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-arachidonoylglycine.
9576950	-1.1628739 3.2878902 -5.110125 -3.6169276 -3.9554417 -10.609083 -1.2870158 2.3958085 -2.702304 5.6802692 4.6114826 -7.7587357 1.2562156 0.734314 1.8303636 -4.3370557 3.3432822 -2.3344994 -12.545494 6.515347 -7.5162163 -6.0528717 -1.8377869 -8.473215 -5.7173305 -1.7656391 2.974523 6.9981885 -7.6207333 -5.8924055 -1.3443849 1.3230817 2.4706411 12.359111 3.2166607 8.070501 -1.4931096 2.8636432 0.39219365 5.1526494 -2.038127 3.8683033 -2.48904 1.3661443 -6.711289 -2.1286788 7.9799414 -4.516561 -3.779183 5.597961 6.5991273 4.641239 5.6608267 5.5485673 5.664763 6.3052335 -1.1296691 0.80380195 -1.793489 -5.559828 4.8311043 -7.7024794 5.520769 6.542241 -8.846691 3.099932 6.008384 4.42938 0.5976676 4.3142285 3.7055807 6.2730436 -12.714396 -1.5338532 -4.9638314 -3.6283176 -11.917586 2.5855482 7.0731287 9.616486 -3.6803768 -5.2161393 -2.1691039 7.903598 2.3920279 -3.805274 -1.6600126 5.931115 9.687463 0.06269804 -5.6550856 -4.5590873 -2.7883513 9.042951 -1.8623574 3.5102398 6.8215604 -2.67632 -2.2146974 3.0621674 2.540079 -2.275225 -6.73426 -2.80232 3.1518047 -3.762932 -6.0662827 0.269409 0.54125524 7.474951 -8.160591 -4.1579657 -9.423368 -3.0272222 1.064128 -1.683811 3.589271 5.0696135 -0.24886197 8.8260145 4.170282 -4.1761065 -3.6186237 -3.8781264 5.7226663 -4.856317 15.462064 6.960897 -1.7191564 8.199572 7.1044607 0.6601097 -8.814674 8.674811 7.0648136 -3.8473608 -0.93216926 -0.86828476 10.515529 2.791858 -7.3327847 -4.0524607 -0.5568919 4.3324256 13.129182 -11.014227 -5.885592 7.6591487 -8.695444 0.770737 3.802664 -5.5576367 -5.1488647 3.386375 1.2765146 0.23099583 6.800662 2.9483776 6.4669313 -5.447685 -5.686618 -1.0767255 -9.147664 -1.6191162 0.78818876 -6.5267 15.188521 7.27502 -4.2485633 -4.578675 1.2890632 3.5715055 7.700437 1.5791261 -0.04406807 -3.4100864 12.425178 11.515797 -5.686194 -5.842909 5.331069 -0.58668363 -2.9637978 0.49778685 5.1676683 2.6978457 -3.6192849 2.5601661 4.0340185 1.2864391 11.558462 2.4300675 6.4057746 -2.5987792 -1.4791846 -1.0099783 4.9651127 -0.62664104 0.9291395 -3.2373588 -4.762449 -7.8450785 5.856623 7.723622 -2.6027963 0.96286345 2.5988147 0.38858643 7.7255654 4.116955 2.1473804 3.3418543 2.330145 4.77562 6.4982357 8.22337 -5.1610217 1.9333636 1.7676542 0.17248854 0.6309908 -5.067229 -6.3326807 1.1299262 -11.016863 -2.1680844 1.8463414 2.3297074 -2.3651192 2.2854218 2.2522163 8.092276 -4.912227 -1.3507795 0.54055893 3.9686089 1.0653781 -0.927809 -2.3837306 -1.8494848 4.145327 -1.8544353 0.45355034 -1.3708322 -1.1851963 -2.0033498 4.2441454 -3.5750656 -4.005957 1.8746854 5.298935 6.927216 2.582796 3.966375 -6.597008 2.0102782 3.5593853 -3.9912438 3.4998064 -1.0753692 -0.16412269 -4.7111993 -4.190798 0.47851956 -1.6886375 -2.27623 2.0666947 6.7704053 4.276906 1.529393 -1.4875569 -0.3528293 3.5225155 7.3435507 9.149913 -6.860101 -0.8814493 0.8478592 -1.646879 -0.3092495 -8.829816 -1.0746187 -3.009451 3.9393437 8.154461 -5.3904796 4.3388114 0.86965346 4.741952 -0.045222923 12.316109 -6.939586 8.130857 -6.1876616 -3.4863605 -10.375406 -2.1939564 5.796531 6.1123843 1.338184	SQ 26,992 is a 1,3-thiazole that is obtained via biohydrolysis of the beta-lactam ring of aztreonam. It has a role as a metabolite and an allergen. It is a member of 1,3-thiazoles, a dicarboxylic acid and a member of sulfamic acids.
129626640	7.1177883 13.921303 5.9260726 -14.84465 -5.2506914 -16.154083 -9.166141 5.7287693 -16.298803 11.827186 21.190693 -11.306738 7.652993 -0.9056805 0.5049155 -11.8010025 3.8012211 6.0909605 -19.257433 7.837428 -11.039288 -10.656322 -7.1645627 -16.647385 -9.100307 10.393921 12.312794 16.04739 -8.007562 -15.603015 -4.1763344 -13.475086 -5.3195977 11.556205 19.630705 12.063176 0.7248716 12.070953 2.1225908 15.914039 -1.1014419 -13.112208 -0.49755114 1.0027442 -15.348709 7.4582405 0.49655065 2.5045052 -9.171658 5.92353 18.104021 8.466931 9.734506 11.751957 6.399458 -5.481646 2.785257 1.385922 -0.41082132 -6.593542 1.4275918 -11.139334 1.8330028 13.446925 -1.6026887 4.4399934 7.967529 0.20132822 6.883922 -12.467237 10.258694 4.606737 -11.6795435 -1.537899 -8.244619 3.5471454 -10.53328 5.6115437 2.6724627 8.593977 -10.143137 -4.5622473 0.08987156 15.754985 6.3299665 -5.0123973 -4.5995502 4.74005 10.697684 -4.2513804 2.487035 5.262534 7.309011 1.8620459 -6.304697 3.286595 -0.41890928 -0.3433023 -5.199583 3.6296635 8.421299 2.2431557 -10.109825 -6.4637723 -9.131119 3.0390482 -4.838118 0.3650159 3.9927728 11.177949 -9.869747 -5.4022875 -18.389933 -4.9922066 0.6339865 0.6190713 -8.058296 10.062984 9.461312 14.236745 19.851162 -3.7907796 2.1421766 0.45580024 12.191452 -24.916553 18.719444 21.865347 -6.255593 11.613774 17.746504 -6.0500646 -9.579548 7.223005 12.754211 -7.9336133 1.6714652 -2.850093 24.231024 3.9933043 -1.3150014 -1.9525101 8.769479 14.415486 17.07914 -23.165895 -2.7506382 13.78722 -10.015617 -2.3075244 -1.8556675 -1.4781612 -16.481018 2.8865974 1.2854577 -2.6768208 3.5572383 12.372318 19.100134 -4.8863564 -21.12204 11.480777 -1.1653643 -11.850437 12.561149 -8.336148 9.0883255 14.211079 -8.774704 8.282232 -4.8398027 13.483952 0.058952212 4.023674 -0.89110357 1.1666079 22.259718 9.518878 -9.532365 -14.96812 10.12207 2.7818444 -11.510103 3.0322626 10.101604 3.7127306 -10.384374 -0.58877885 6.476739 12.604222 10.641279 20.338982 2.544565 -7.5991235 -1.6223422 9.223696 10.726441 6.064444 8.758734 -0.027912878 -3.1826346 1.3089826 4.1442294 3.832252 2.3224242 -7.1303954 5.3068743 -4.7780166 9.497964 -0.43158346 -2.0168238 3.9654617 9.098435 -8.8679285 9.310435 -2.5629485 -5.634381 -10.629151 8.648341 -1.9763532 -1.3860744 15.553882 -9.456721 6.257823 -24.162434 5.6760283 -9.124474 -0.26219797 -11.474283 9.918513 4.399633 5.3877063 -6.0890665 -9.053717 9.591142 -1.913063 12.418295 -7.195347 -8.489597 -8.584757 1.9225281 -1.2927687 -0.53513914 -8.567748 3.1296833 2.8445244 -5.364442 1.7534621 -10.449366 15.199295 17.750591 6.938842 -0.1046341 6.479896 1.2110296 -7.24582 18.943613 -4.844482 -8.098899 -9.051358 10.232925 -12.220732 -4.458651 -5.455056 2.7508233 6.761276 14.617881 0.6759466 18.620134 -6.169952 -7.842 -0.35955316 6.2372303 9.125941 6.3300514 11.983096 2.071574 4.7523923 3.0937781 -7.3121843 -12.862196 10.241263 -7.292899 3.734032 15.50509 9.834494 0.59724694 -2.378396 12.705644 6.859678 19.22799 4.277792 8.455698 -5.573919 1.5135393 -5.9340434 0.18938081 4.578707 9.730158 3.5190752	(13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(2-) is a docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion and a peptide anion. It is a conjugate base of a (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.
86289962	4.0864763 17.257545 1.814034 -3.0642643 -7.344159 -33.940437 -4.36514 -1.1257464 21.541874 17.900839 10.671459 -15.921227 -17.087376 30.590025 14.259269 -6.479491 27.144047 -15.426394 -49.625328 24.23498 -15.631845 -37.075726 -27.546532 -6.9923997 -26.512613 4.013609 0.41167235 30.768171 0.4441136 -14.661858 5.520419 -2.049766 1.0622917 23.163248 39.028576 -1.8608804 -9.678302 23.069906 -6.0179224 -2.5536318 -23.247458 11.164477 16.163767 -3.377004 -8.293089 -7.807238 1.2357595 5.1899004 -4.564905 36.40711 20.414778 -12.870841 23.80672 5.510031 24.374634 15.948498 -10.139762 22.258692 -8.739007 -4.1301413 15.425428 -20.615053 -7.1310143 28.797127 -15.000241 -5.2074833 12.089187 11.794445 5.8774753 -13.938125 -6.1150703 7.5754066 -22.86742 5.95809 6.548181 -16.477905 -30.265705 34.401855 7.1724157 14.737078 -18.28791 -12.756244 -6.739816 15.782526 10.976648 -11.0269165 13.429049 -3.1471512 27.81242 -10.574392 1.7582206 -0.1318138 -6.9749274 7.442084 -6.5104537 -2.0738668 16.576332 5.877974 -4.7260528 -9.003937 15.188735 -15.60497 -29.640213 1.3299323 20.63275 15.932418 -8.85105 -14.5256405 -0.71969557 17.73284 -23.673426 15.586804 8.065754 -3.7148635 29.11097 -18.386812 -6.8761587 2.6264944 23.966442 23.646793 19.239243 10.186207 -21.922173 -10.741565 21.580097 -46.67442 36.47806 12.655951 -22.576578 21.305033 2.736404 2.3644872 -29.828426 27.90082 44.239826 13.751439 14.777979 -0.4582376 33.832596 31.495464 -21.215704 -1.042612 5.0387363 10.997408 37.180363 -20.985758 -20.788527 29.969862 -26.865955 1.6603383 7.825877 2.2643611 -21.663937 8.215619 6.116088 8.740589 32.861485 22.424313 37.61156 -13.1696615 -33.421 6.7853985 -18.118849 -4.5719357 -5.1968713 -3.1609359 54.37105 15.65069 -26.960094 -6.5542097 16.684372 26.006193 11.45831 -2.097005 -8.451273 -3.3589563 18.426577 25.98924 -6.662928 0.7164173 -20.181728 12.681 -24.706743 -2.4142194 11.064827 -4.6937995 -7.451821 -7.200844 10.410438 1.333513 19.447136 16.886288 9.33359 4.5007358 6.2840266 7.738206 15.313959 -0.7193006 5.613481 8.298483 2.8709466 -4.2963724 18.129553 34.51675 12.094704 3.4937336 3.2319198 0.28421232 4.980331 21.544111 1.5875891 -4.277166 -20.484322 -18.46652 -3.2995882 13.081867 -1.3328724 -3.9247787 7.611459 -5.5847383 2.5842357 -8.304662 -7.6342793 14.921792 -9.146956 -25.885847 -16.865335 8.981973 9.7398405 14.413846 2.1234815 8.707232 10.998253 -4.630799 0.44068804 7.323696 23.646086 -1.7745249 -25.69512 -22.72267 -10.65876 -2.9861836 -7.747799 -0.37884462 4.425261 0.010461733 4.931107 -5.6577907 -9.709497 -12.732709 6.4603534 9.215026 -12.922764 9.033913 9.697574 23.141466 7.872183 -29.335318 -6.093901 5.695125 -21.188255 -8.820089 -2.6293156 -3.0645444 -3.1985912 -14.051247 12.585513 6.944632 19.104166 -5.0035 0.69920087 -3.2871704 -2.0195851 16.970121 31.810936 15.859354 -3.083631 -4.886822 9.090582 0.17448333 -18.24078 -10.012561 -1.9951332 5.779316 16.204185 -22.19134 -22.341068 -8.217552 31.458504 9.797659 15.119437 -10.274062 45.457623 3.2351224 1.39002 -37.281384 -0.2301352 -12.103449 14.795492 15.810408	Mollisoside A is a triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis. It has a role as a marine metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a tetrasaccharide derivative, an oligosaccharide sulfate, a lactone, a ketone and an olefinic compound. It derives from a hydride of a lanostane.
70679219	1.4829798 2.6307683 -2.032878 -10.264735 -9.3603115 -2.5271425 -4.005153 4.8675923 -6.135297 11.488046 7.2287564 -6.6006327 7.4578347 6.485473 3.1618803 -5.8156595 8.229543 -1.8627943 -13.167107 -3.3826396 -3.817784 -6.2003546 -5.4417143 -12.706075 -8.802656 -2.301871 5.0884457 20.560413 -5.499797 -5.875122 -1.23406 -1.1972032 -0.16543096 5.4093947 13.501487 5.8074713 0.5936378 5.1805067 -1.4333339 1.7143524 6.096864 -5.2630835 0.53941065 -6.718811 -8.184577 0.41951895 0.43740398 0.3896201 -0.8046569 7.1080165 8.988663 -2.982518 8.968496 7.912332 5.993358 -0.42938298 -2.4728847 -0.80524015 0.5878483 -7.435701 3.4328113 -8.526735 1.544132 15.947081 -2.4227092 5.0500546 5.234463 -3.0884311 9.439268 -1.9320714 4.9143553 6.8668776 -13.127157 3.0122068 -3.6749713 1.3931873 -10.142112 6.146286 5.677105 -1.1124759 -8.971246 3.4345243 -0.6133975 8.45444 3.9726717 -3.2826831 1.41198 -3.1956902 11.363383 -2.3216684 -1.9546598 3.2107482 8.86826 2.1547027 -0.8727127 1.1589884 3.8023975 0.7115804 2.7984924 0.6610174 6.3404016 -0.89821494 -6.4674726 -3.9568963 -6.3969097 5.1055355 -4.560656 0.76459944 5.0651555 7.1980915 -5.3399105 -1.3019472 -14.547649 -3.2990744 -6.1373463 -4.2479506 -5.226447 4.8127775 6.930335 13.429934 8.170649 2.4764204 9.095936 3.474211 1.0330691 -16.510607 9.502143 10.489557 -4.2175355 6.8767514 9.35785 -5.9041867 -12.222059 5.5267873 7.318522 -3.6607327 -2.6751022 4.858141 19.892359 5.136866 -9.705571 -0.6668509 -0.6063203 9.727711 7.2679152 -25.851421 -3.5715113 3.6741374 -15.289412 1.9703026 -8.266656 -3.8226166 -17.13057 11.526602 6.217575 -4.2133894 1.601304 14.359422 15.311213 -5.255939 -11.6553955 7.0653687 -0.5317967 -12.38739 -0.54604757 0.84638315 2.0287657 12.180726 -6.877516 2.5794506 1.3657897 13.500827 -3.7330978 3.9589486 -5.52452 -5.71437 14.349273 9.956163 -7.1673646 -8.408607 4.4529305 0.20143759 -6.850091 -0.30478173 10.379131 2.7427075 -10.398358 0.930253 2.644596 5.250121 3.4860919 14.917311 2.797972 -6.1540437 4.291655 2.5369964 8.916403 0.15873054 5.345321 6.417276 -0.7011359 1.0820904 5.4743333 4.8139787 -3.4810362 -4.545427 2.896864 -6.9973564 5.1331925 -0.4370549 -4.265062 4.2137566 0.0029167756 -9.9451065 4.009584 -0.66449445 2.2149444 -1.7566097 9.629231 -0.020040095 -0.0353785 10.430096 -6.4244823 5.241024 -17.678387 6.919553 -6.192916 4.1885514 -2.5303433 6.7405453 2.1662319 3.5561228 -0.72718424 -8.92496 6.8910427 -0.072296634 4.4773116 -5.7803097 -5.159238 -9.807401 -2.4948878 4.8953457 4.0907674 -6.5656505 -1.6981516 5.7135944 -2.4626353 -1.911585 -6.8986626 6.598592 3.2361608 2.8284314 2.4885523 3.4273608 1.827249 -4.104833 7.10696 -5.5057383 -2.8617487 -0.67576385 -1.1489668 -6.5017843 -6.6094055 -4.490242 -0.9999593 8.76175 7.179565 3.0199883 5.6801453 -2.3723588 -6.815311 -5.846397 2.2167032 5.1741934 1.2761298 2.6243532 -0.31549078 6.765318 5.0298147 -4.093508 -17.380457 9.878356 -9.252937 0.9906566 6.501753 -0.65489703 -5.3766804 -2.9119604 11.056354 9.547858 9.601896 5.7162595 7.672805 -0.3012566 -3.0948849 -9.004801 2.5718522 6.23544 1.026648 2.868132	20-methyl-21,22-didehydro-20,21-dihydrobotryococcene is a triterpenoid obtained by methylation at position 20 of C30-botryococcene with concomitant double bond migration from position 20 to position 21. It has a role as a metabolite. It derives from a C30 botryococcene.
11540687	3.9905682 12.658207 -6.1206965 -9.111624 2.7772195 -1.9447428 -12.444485 6.703687 -4.635097 3.332238 9.7975 -9.917845 -0.55641127 13.494673 2.0426552 -4.719369 6.959615 0.9602931 -12.458505 7.481261 -7.1508255 -1.5880814 -6.8576064 -9.755714 -1.6508472 -0.42735705 1.1675119 10.720663 -4.88589 -6.9482527 1.4808112 1.4535737 3.9677334 10.233557 2.6104186 6.7964544 4.539966 5.7544317 -0.17401858 -2.5253274 -4.857901 -0.37788033 2.9235983 -4.279534 -4.5046434 -0.10318208 11.343454 -9.794152 0.3050392 2.9537654 7.2377357 0.24738686 6.3714147 4.521505 -1.4514229 1.2425238 -2.2169704 -3.6993978 -8.097116 -3.5821373 4.4196315 -1.8195552 1.7958531 5.9999213 -4.95377 2.2058601 -1.5557839 2.8986735 -2.9099529 4.2167263 1.8464272 2.7436311 -7.2691827 -4.475939 -4.408532 0.6114522 -3.071597 9.391438 13.326706 11.14614 -2.1370537 -8.014594 1.790643 5.280801 -0.45997244 -2.9300146 1.622839 1.5353837 13.8805895 -6.2952724 -7.337163 -6.4096155 -2.9556348 2.7717485 -3.4340296 6.305866 -2.1423788 0.8922487 -6.662952 5.3955407 0.3615781 -9.637218 -10.215324 -2.6390944 3.4316695 0.19022752 0.30175936 -4.2015452 0.44065833 6.0829782 -6.2869563 -3.0585508 -6.1124663 -5.073809 10.647295 -7.734804 3.1524901 4.262572 1.1080406 10.079838 5.3656015 -5.4204774 -8.748028 0.2851178 10.858197 -9.450007 16.02369 6.211762 0.8230116 6.797292 7.234149 -0.42883793 -16.636442 9.174784 12.931934 2.3538969 0.1403816 -4.0995154 8.2603655 10.030208 -3.6788895 -2.8617504 0.21550952 5.855402 9.918524 -9.478134 -8.190362 10.536096 -12.584671 1.8226823 9.89673 -3.744164 -10.714035 1.1495497 -3.3070145 -3.1048427 6.2104073 3.1943624 3.2037423 -9.797412 -2.6775157 -3.6908283 -16.48332 -3.8957481 4.1766934 -10.15338 15.67961 6.9671483 -2.6702685 -2.6122916 -2.5353475 -4.443624 11.817352 -4.1863503 3.9391928 -4.2477694 4.1474113 2.9687605 -6.1754003 0.6950629 8.571668 0.3229773 -2.7380657 -0.9142956 7.251374 0.09262366 -5.618731 6.6480694 -3.027296 0.7728291 15.846573 -1.6513896 0.0634055 -2.26282 -7.278289 -3.8494833 -2.4658356 -4.615234 0.7283883 -1.3438028 6.499989 -10.952598 2.5873816 4.275355 -0.3145777 6.3761544 1.5936189 -3.3751898 8.239398 6.332108 -0.72389275 9.455888 5.5215297 7.336117 8.059172 2.9757762 -1.525997 1.5812525 -5.3390665 -0.13837266 6.8248944 -14.57322 -10.274191 -5.1171317 -9.724587 -2.7795954 8.451834 -9.506448 2.9944463 -4.941207 -1.161667 8.819292 2.122365 -5.0733547 -0.4981552 3.879072 -1.0539999 2.2996035 3.1682875 1.4887748 4.3500204 -11.547615 -8.373323 -0.45601982 -2.4928753 -2.1061575 7.268084 3.2306182 -6.8931775 3.0760922 7.399804 8.359284 11.055275 -1.455584 -8.372159 0.691222 7.672444 -6.5313272 2.594071 -12.0279045 -1.8800772 -3.3294168 -8.058203 8.365978 -7.824025 -0.47057596 -3.87865 2.1231532 2.7291968 6.617536 1.0023708 0.70038193 3.6851735 9.374497 15.602889 -11.651774 2.0113657 3.5435483 -5.085242 -0.3061483 -11.296618 -6.8959684 -5.7012935 7.2463617 5.899683 -4.695647 4.378396 -0.9883011 2.7074623 -5.1711416 2.8917136 -2.5385199 10.266561 -6.6682796 1.9069276 -10.892773 1.049182 5.5618887 -1.997317 2.3923635	Dasatinib monohydrate is a hydrate that is the monohydrate of dasatinib. It is used for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It contains a dasatinib (anhydrous).
296	-0.716563 1.7480166 -1.3262982 -1.0587022 -2.4624438 -2.6404624 -0.02755317 0.8659499 -1.8539271 0.98482215 2.0596771 -2.7039807 0.4945866 1.142289 -0.30417344 -0.82808995 0.6253872 -0.20020817 -3.8095255 1.3430053 -2.0229018 -1.8053097 -0.8875355 -1.4891709 -2.14669 -0.44921538 0.81370664 2.2704287 -0.9381011 -1.6913663 -0.23985697 -1.1924969 -0.11198559 2.2880626 2.662559 2.984868 0.1539231 0.69153476 -0.14926217 2.3711128 -0.48386055 -0.06850168 -0.42095435 -0.5049304 -2.067574 0.75784564 1.1809043 -0.011843681 -1.0163234 1.5224516 2.363821 0.73053384 0.32336116 0.99286926 1.0225765 0.81618327 -0.3780899 0.25337887 -0.15253152 -0.7636808 -0.18007569 -1.6119543 0.9879044 2.492091 -2.3597639 1.8540273 2.1747892 1.407266 1.0517493 -1.145504 1.4531379 2.2991185 -1.7647637 -0.5230092 -0.99093556 -0.7708108 -1.9992541 1.0632039 0.44100025 2.5241015 -1.9890401 -1.1224042 -0.15882574 2.042779 0.67054 -2.233549 -1.4164315 0.37171906 2.0372374 -0.08725345 -0.6168475 -0.38471723 0.05748918 1.4106677 -0.7254273 1.4803605 0.16988355 -0.40838328 -1.580192 -0.46193635 0.96629053 -0.76077616 -1.4527072 -1.467991 -0.6304535 -0.5426811 -2.0599775 0.50805616 -0.12937973 -0.0033336878 -1.4195501 -1.8355995 -2.0306685 -0.3473807 -0.37144426 -0.37472454 0.072980374 1.9949317 0.54697955 1.9283371 0.51099265 0.62024486 -0.47391677 -0.62392557 0.10292628 -1.9076608 3.0584803 2.638926 -1.2245148 -0.7282718 2.1559126 0.48382443 -2.2017026 0.6286768 1.2530181 -0.41575193 -0.120045155 -0.12717797 3.7574718 0.24850686 -0.30889028 -0.12897012 -0.30839902 1.8297156 2.4954104 -3.0908258 -1.2438234 1.2647923 -0.5236604 -0.5338309 -0.24331531 -1.120297 -2.7648957 0.74005127 1.5538805 -0.31022388 1.5338155 0.6482048 1.4363917 -0.58076334 -1.9927918 1.5814935 0.5275354 -1.5184019 0.08343102 -1.2595558 2.3630946 1.4115148 -1.0027634 -0.57654506 -0.6512643 2.3558967 0.49890035 0.2740565 -0.81756485 -0.5147155 2.8112009 1.6989857 -1.8283386 -2.7585192 1.2040501 -0.9170419 -2.389424 0.75650835 1.2725378 0.65051216 -1.3949221 0.041580707 1.0846653 0.7057137 2.0985174 2.1598732 1.8795819 -1.5612501 0.0013455153 0.12368577 1.6384943 0.60301715 0.55042875 -0.18699348 -1.5247357 0.44184846 0.44981423 1.4494421 -0.2022995 0.3123347 1.1400092 0.14794807 2.1210346 0.7236724 0.517776 0.1007231 0.22833082 -0.54142046 1.2046324 -0.6921021 -0.3338713 -0.63120025 1.4341886 -0.40717655 -1.0109483 1.2198385 -1.7323177 1.115012 -1.8552451 0.9569321 -1.2623229 1.1123725 -2.0138917 1.5983647 0.2517846 1.2785652 -1.1208965 -0.2768231 1.2867296 -0.53594947 0.09518579 -1.0104036 -1.0800207 -1.2755108 -1.3166285 0.45210573 0.3840366 -0.07789734 0.40201488 -0.61236143 -1.1104867 0.06733691 -1.6493399 0.4282178 1.7448794 0.6090014 -0.053468764 1.4896871 -0.29682842 -0.934448 1.3004664 -0.4034161 0.39435232 0.96892583 0.170036 -1.4666948 -0.6620773 -0.74510163 -0.9867653 0.9458827 2.2824755 0.09293206 1.2368834 -0.6705424 -0.30513212 -0.75268716 -0.25368112 1.2212341 1.4028523 0.56576085 0.590913 0.48438936 0.058690265 -0.7093822 -3.0414283 0.69061124 -0.33102325 1.3066595 2.1190138 -0.31195304 -0.418911 0.08093968 1.449918 1.2589133 2.2917187 -0.92965 1.7051909 -1.8783422 -1.4369701 -1.0775979 -1.239269 -0.38083008 1.4376087 0.369589	2-methyl-3-oxopropanoic acid is the 2-methyl-3-oxo derivative of propanoic acid. It is a 3-oxo monocarboxylic acid and an aldehyde. It derives from a propionic acid. It is a conjugate acid of a 2-methyl-3-oxopropanoate.
16061126	4.507699 9.211544 0.6327252 -5.8895187 -2.830042 -6.3994827 -7.0777307 1.460524 -10.40448 7.063907 12.460424 -6.6813793 5.060512 3.173131 2.3476818 -3.9380128 6.249184 5.0636344 -12.933069 4.00562 -1.0600464 -2.680985 0.30777124 -8.779865 -6.0579543 4.3304086 3.9894538 11.703588 -5.370297 -6.32409 -0.31536466 -5.1507525 -4.4436183 4.804089 14.107864 7.9243965 0.4375345 7.3486886 0.22663999 4.9373646 2.1500921 -7.5673294 -1.6929606 -0.53342706 -8.080562 3.670182 -0.38834533 1.5625403 -3.2036698 3.4534504 7.963489 6.3286953 6.2783756 6.2956553 0.91079986 -4.5133476 -2.3523786 1.7687297 1.1476586 -5.1439586 1.062047 -9.347815 -0.6633073 11.372709 1.9657525 1.0057808 3.1687586 0.1982815 4.4133983 -10.079947 5.7335587 -1.1308941 -5.0390205 0.52933264 -1.3852152 3.2168317 -4.5167704 8.221614 4.401956 3.6891747 -3.8500562 1.1489183 2.6834598 11.428266 2.206515 -2.2929802 -3.3852766 -1.3089184 10.177322 -7.240949 2.6237817 2.3067222 7.6457977 -2.4702733 -1.8832617 0.75756574 -1.6446213 0.82180387 -0.5848953 2.877103 4.180207 -0.098749556 -6.060565 -2.458793 -6.072531 5.862531 -2.567089 2.3711374 4.000304 5.983896 -4.83181 -0.49651116 -11.3546295 -5.698345 -1.5330471 1.646752 -8.22224 8.91018 5.9168406 9.672034 12.88926 0.035624593 4.219641 1.8040007 9.418444 -17.223413 9.107018 12.493676 -5.89169 8.866906 9.517003 -6.141303 -4.561703 2.246974 8.236109 -5.8193727 2.6395342 -0.3507204 11.689077 4.1655254 -2.1483693 0.3413775 3.1508741 4.8286357 8.317516 -14.948574 -4.181819 8.436279 -6.7024174 -1.4243727 -2.0592144 -2.902911 -10.656885 3.0186658 -0.71949583 -0.20361967 -0.8320377 8.559535 13.503656 -3.1529026 -10.572473 6.881027 0.21116781 -4.709594 9.111815 0.9598261 3.415763 10.099171 -2.897782 4.7417736 -1.3670409 8.299861 -0.55933607 3.5748913 -1.7180904 3.5656724 11.891446 3.3296175 -6.03643 -4.8985276 1.3068419 1.985697 -6.911468 -0.41526198 7.3400326 2.7020323 -5.276618 -2.3955796 4.030759 6.673768 2.9554472 10.345259 1.8357881 -2.981148 4.299247 6.367038 7.9374647 3.2408524 6.3644733 2.2879848 1.6137584 2.4669359 1.5419621 -0.6403655 3.2057307 -4.490597 1.3521135 -6.025996 4.4434276 -2.7539585 -1.9941646 3.589787 7.666675 -8.473409 5.2798276 -4.1425467 1.7916404 -8.039463 5.4340215 -4.323274 -3.6307874 9.433206 -5.710144 4.1050887 -14.987663 5.337777 -8.443775 -0.40132052 -4.010074 5.862865 5.053598 1.9002272 0.44482818 -4.8607044 3.756473 -1.2390127 7.857161 -3.6721463 -8.318261 -8.277279 -3.8940797 -1.157848 1.8797832 -3.2605324 0.18163939 5.1690736 -3.618092 0.11732082 -4.9279265 10.967118 8.815051 2.1931844 -1.0314143 2.1157997 3.6345508 -6.4691405 10.031499 -1.0782307 -9.067716 -5.4919415 5.4516306 -5.11683 -4.251483 -4.021594 1.7210875 3.3756196 9.155249 -3.4232848 8.450071 -2.25058 -4.108961 -2.0430377 -0.41811696 1.8299829 -1.5028797 12.096546 -0.5836056 3.1127589 7.178021 -4.82799 -8.0154085 7.5810485 -3.0408597 3.7212348 7.278423 7.35335 1.0656037 -3.7636971 7.3813133 7.2764497 5.1215453 1.3573694 4.7575006 -1.8399854 2.5965474 -0.8998592 1.3022509 1.5283536 1.5221496 1.6724409	18(R)-HEPE is an 18-HEPE that consists of (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the 18-hydroxy group has R-configuration. It has a role as a mouse metabolite and an anti-inflammatory agent. It is a conjugate acid of a 18(R)-HEPE(1-). It is an enantiomer of a 18(S)-HEPE.
159881	-2.0544608 8.206243 -8.938374 -0.5609656 4.3626394 -9.65171 -12.615139 3.0474207 -6.287812 8.7487 5.7929015 -12.518878 2.4594872 7.961941 6.020601 -2.1885023 3.7306015 -1.273983 -16.033363 4.0746007 -4.5293794 -3.6171587 -2.4904182 -4.7791314 1.0082632 -0.26040134 -4.7988853 7.128123 -3.9271472 -9.085057 -2.8797538 0.66941917 4.1827745 6.229515 -0.62704307 5.772921 -1.489248 2.7947707 2.9146528 -0.5606899 -2.8597555 4.0301657 2.2977867 -2.4124272 -4.0953155 -3.2240236 8.150392 -6.6329536 -3.6074703 2.7549746 6.630749 -0.44289875 4.045911 2.2808366 -2.1601315 -0.4656476 -5.8258133 -7.538735 -5.526528 -3.449141 3.019403 -1.4969555 -0.20071784 -1.0778022 -3.1641073 3.3757906 0.5999995 4.543709 -5.9961767 6.122118 3.4028854 1.2878875 -5.69191 0.61921334 -1.5337032 -2.6716318 -4.0941863 5.826872 10.755578 10.50291 3.5379162 -6.9413056 -0.9465932 3.679182 -3.3663478 -1.8128182 3.0095246 -0.28710076 9.00469 -2.9628394 -2.0379188 -6.7812095 -2.0701296 0.56833076 -0.056121543 2.1187642 2.4133682 -4.1528006 -7.555606 -0.5397828 -4.066661 -3.6801312 -7.4919686 -1.0562246 7.431744 0.43887186 5.0926094 -5.2281194 3.0362568 1.2199103 -9.554245 -1.5759536 -5.6042852 -3.6497908 10.72741 -1.9464239 6.0488124 -1.1223893 0.6645642 6.563097 2.1615164 -5.71993 -7.7206745 -2.3984766 8.706605 -3.428732 6.930423 7.9541144 0.18521729 4.687427 7.289021 2.1446214 -4.4373055 1.43946 5.1414647 0.15569143 -3.184612 -4.4192576 1.0024816 4.132933 -0.62671804 -0.9110099 1.6377101 2.1963627 11.548638 -3.134923 -3.580993 4.0476904 -10.064868 0.9053494 12.209179 -7.82672 -11.1065645 -0.3018958 -4.00576 0.9437758 5.8355694 0.75473505 -0.03175217 -7.2622347 2.5334628 -2.502775 -5.416455 -1.7602732 8.897842 -4.372146 13.38385 4.46888 -2.2986393 -6.6141076 -0.9465314 -3.8270059 9.049355 -1.2396089 6.5019164 -3.4858181 6.1354938 -2.2412796 -4.123139 0.42373672 6.761157 -0.75844234 -5.514423 -9.175423 6.095125 2.5242531 -9.121781 1.5748295 1.9048461 -0.19270946 12.651217 -2.7779741 0.27819097 -0.8526336 -9.984559 -0.7287698 2.8280683 -1.9685661 -0.11019462 -5.123533 -1.0215812 -15.785263 1.5808005 1.2325916 3.1900797 2.8532603 2.079878 -5.6677923 11.7109585 2.539815 -5.0188856 15.22479 5.092436 4.736414 5.6246095 3.5040178 -1.7039884 7.3293624 -2.291797 -6.1948605 2.6968708 -17.768444 -6.448232 -2.143936 -9.183625 -0.095025584 8.990327 -7.992211 2.8035545 -5.802938 2.9453363 12.880897 1.9382143 -2.8191466 -3.028885 4.7909584 -1.7795033 -1.8885703 4.978517 -3.4042978 1.0153532 -7.0141172 -2.4278736 4.042387 -5.418156 -6.7380214 7.1407495 -2.1853504 -1.0308268 5.3300757 2.115714 6.099244 3.5603378 2.259828 -3.7494192 2.810169 3.3339386 -5.2358885 1.125732 -8.308041 0.22970273 -3.3360372 -7.3170915 6.1261516 -6.175845 -2.7965317 -1.0228668 5.200207 -0.9920524 8.071523 -0.17133175 2.5370078 0.5795843 8.106825 10.55663 -8.087981 6.2631583 7.3496723 2.906979 -0.11397056 -6.649994 -11.865054 -1.5484437 7.4264355 4.268941 -6.11401 6.4047947 1.6095878 0.93737566 -2.4540086 1.256543 0.44836134 6.3214736 -1.8617496 2.7587616 -4.259717 5.136385 3.3433366 -1.4756755 1.9623629	Bandrowski's base is a quinone imine having amino substituents in the 2- and 5-positions and 4-aminophenyl substituents on both of the imine nitrogens. It is a trimer formed from 1,4-phenylenediamine. It has a role as a mutagen and an allergen. It derives from a 1,4-phenylenediamine.
24892779	2.0483394 8.567284 0.45843655 -3.6201127 -5.5276446 -11.822632 -3.7847269 -0.4649173 3.7861493 7.440521 9.909034 -7.71794 -0.79939276 10.723619 5.6669507 -4.347459 10.079058 -4.469881 -19.338755 6.910312 -1.6583114 -14.363443 -7.7237473 -3.1422029 -9.1111355 0.38571063 2.7445672 12.313575 -0.96072716 -8.686126 -0.52339417 -1.605182 0.4413685 7.847873 14.02704 3.4588294 -1.9253422 7.093876 0.90428674 1.0700948 -5.225105 3.8589685 4.0870433 -5.027156 -2.2225637 0.9813113 -0.09376929 0.57103825 -1.5583744 9.130438 9.177317 -4.1891527 4.4179707 2.5866654 6.4739633 4.708316 -3.721681 5.6132107 -1.7872943 -2.0645633 5.4776235 -4.4783053 -2.7519956 8.535582 -6.011324 0.43004197 4.5538807 6.1693974 0.33851177 -6.881238 1.6279582 3.299258 -10.944501 1.3346022 1.0902443 -3.9831908 -10.084608 11.486167 3.2493918 5.9869323 -5.2308426 -4.5147657 -2.9642658 7.736048 2.5107052 -3.9723303 1.8817095 -2.86478 9.913695 -5.1391554 -0.010664135 -0.7594345 0.94655466 2.5326464 -2.9800847 1.2851835 5.863122 3.1087356 -4.3492084 -2.20986 5.530807 -7.6774707 -10.651855 -1.3704827 5.5072865 4.7578354 -1.2911195 -4.742673 0.791437 5.04067 -7.2735586 4.4856825 -1.203323 -5.6503634 10.067767 -5.6761274 -4.27357 2.6326013 6.194103 8.896918 6.1751685 0.73233265 -3.6286848 -2.3300264 6.315869 -15.812903 11.949471 5.8284903 -6.6763816 8.558592 0.7516043 1.2291427 -10.8223715 6.0883937 15.061587 4.2484007 3.6494067 -0.72512925 13.778634 12.851335 -4.2597246 0.48041236 -0.68405986 3.6145563 11.603658 -11.7660055 -9.092498 8.487291 -6.9276123 -2.0538933 0.5893857 -0.06822911 -11.615519 4.1465607 2.6568484 1.0468255 7.7614007 7.3967905 11.814508 -6.8660436 -9.934969 4.9758325 -3.6382947 -3.440016 1.5599812 -0.23557837 16.870504 8.107369 -9.517509 -2.258158 3.4861748 11.590193 3.308252 0.933325 -3.3000863 -1.2419876 7.6485844 8.454582 -2.4448907 0.87884694 -4.9234285 0.55231565 -13.119452 -1.4282848 1.4229988 -2.0936608 -7.687814 0.5497099 0.029520234 -0.58140844 8.066983 6.795736 3.9378715 -1.0611689 3.8380628 4.112188 9.25354 -2.2206206 2.219384 2.807623 1.0347804 -0.32389614 3.4534743 9.514555 1.7917627 0.01937529 3.075633 -2.2458534 5.1278777 5.09908 0.87197065 2.2882752 -1.8029017 -6.06708 2.4563048 1.4070681 -1.1825428 -0.53855985 3.1738057 -0.32525617 1.2909273 -0.31939915 -3.962746 4.0130167 -3.8583705 -4.1285057 -2.2958214 2.1873865 3.8214908 2.4969308 2.5241838 5.1092305 2.1380022 -3.7293744 -0.47436598 0.16738752 3.8057718 -3.2328365 -8.854405 -9.81232 -4.0242276 0.1846133 -4.2811146 -0.008805931 0.34224552 -0.45185658 -0.8789944 -0.4407383 -4.3016915 -1.6202718 3.5763645 2.5378754 -4.569646 2.6754198 2.506947 4.12316 3.0940099 -4.8028708 -0.89050066 -0.923182 -6.0532727 -5.6374445 -3.366931 0.8999102 -2.7457209 -0.76495326 7.4815726 2.5490737 5.145953 -3.4056513 0.74881613 -1.4273926 -0.15836994 7.4137836 5.7238426 6.406625 -0.45096064 3.0921795 3.6299243 -0.48608753 -9.098589 0.6839359 -1.424463 2.1168003 4.320336 -3.7844706 -5.673648 -0.052303866 8.914246 5.5225987 4.7694316 -1.5942386 12.345209 1.9100692 -0.75046825 -10.936735 2.0288153 -1.4842378 5.1623015 5.437338	(+)-abscisic acid D-glucopyranosyl ester is a carboxylic ester resulting from the condensation of the carboxylic acid group of (+)-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It is a carboxylic ester and a D-glucoside. It derives from a (+)-abscisic acid and a D-glucopyranose.
11739635	-2.6890142 2.341507 -2.4962492 -4.262521 -1.3910934 -7.674694 -7.0103 2.960732 -1.3944325 2.9303653 8.947177 -9.615936 1.2064791 13.535552 8.208295 -2.1667273 6.336301 -0.3477482 -13.909605 3.3684978 -3.0155299 -7.126453 -0.94042695 -7.5265875 0.9756753 -2.1372764 -0.56811404 10.915665 -3.497262 -3.038488 -0.09028575 -0.6144645 5.0337048 2.9704392 2.3611314 4.8396273 0.47574458 3.0027182 1.2928349 -3.0038037 1.1371483 2.3125794 -0.3569762 -9.499013 2.3637953 -3.5496516 8.358669 -4.6648874 2.2784276 8.18219 7.36273 -2.1150298 5.1957655 6.778409 -0.4607076 1.7509029 -6.835631 -6.076101 -4.6052437 -2.7969818 -2.0974238 -2.7111654 -2.4294462 3.6976418 -2.4678845 0.106852144 2.0027199 0.6534991 0.06964111 5.751578 3.68876 0.063338116 -2.7210734 1.1719791 -2.7910833 -3.7626615 -8.639076 11.606111 9.12875 6.787032 -0.31579465 -4.4143753 -0.6550712 0.36157832 1.8646598 -0.20141605 -0.3884098 -4.023674 10.952232 -3.7365673 -2.901336 -6.46037 1.433347 -0.3488183 2.4834137 1.0629237 3.0662868 0.87974226 -3.9935966 -0.48005456 -1.0996907 -8.674726 -8.686129 -3.5087419 4.9072747 2.7692325 0.4329821 -6.3950753 3.8990283 -0.8307922 -4.435351 -2.1015637 -6.032747 -1.4189059 6.909693 -5.919576 1.5886972 -0.308704 3.56192 9.887458 5.6218705 -0.09228831 -1.8240256 -0.57594603 8.606652 -9.583014 6.504664 6.8295007 -4.442546 3.582158 4.984802 1.6055835 -9.985235 2.4168782 12.43465 5.1038156 -2.4605145 -3.0773752 6.422734 10.504388 -5.88773 -2.3112142 -3.6635406 6.787186 10.799693 -11.825954 -1.427676 -0.30586272 -9.481332 1.364315 7.7010326 -3.3264673 -17.230099 4.553342 -2.1914802 1.6309739 7.036719 2.9622762 3.3779006 -10.340486 -5.6523504 0.8459275 -2.2726345 -6.124446 9.991356 -3.2623177 9.853408 6.970732 -3.9263167 -3.7040143 1.4339954 4.4542465 6.6281333 -1.4421684 0.5032212 -2.8619254 6.4256234 3.6916816 -5.0206265 1.6555598 5.4609375 -1.54019 -9.959262 -4.395651 5.388972 -1.8256481 -7.5231194 4.096998 -1.040029 1.0979949 5.4137506 -0.21311995 1.9599669 0.18146574 -5.723226 -1.8925314 5.5039573 -2.236991 -2.0959682 -1.0530709 2.1146564 -8.747779 2.7817242 3.7569776 -1.4574361 0.32851133 -0.9399622 -3.3966792 5.6214924 1.78317 -3.7475123 7.5746164 0.96368426 -1.9525764 5.6801114 1.8011171 -0.062250547 4.4528804 -0.50616 -3.8965185 2.3280983 -6.6327744 -7.4455795 -1.8431225 -8.048408 0.5638482 8.2470455 -2.7201352 2.1488175 -4.98855 3.4976006 9.780983 2.3524446 -4.4549704 -3.365287 -0.26178923 -2.7921371 0.11242091 -0.28507748 -4.1093845 0.82919955 -5.327288 -5.129887 -0.9442984 0.9771463 -1.3333602 4.4055305 0.031508673 -4.333447 2.6567655 0.89901775 5.8293614 4.4760737 -0.3166056 -3.8190284 -2.141743 3.306351 -6.4741206 1.4351727 -8.001219 -1.7721761 -7.8082137 -6.818652 6.27585 -8.819142 1.6329323 -1.2449954 2.287497 0.54761845 5.458872 2.7244756 -3.7999706 0.6495776 12.019402 10.773942 -1.9034004 4.3989806 6.273358 2.9947307 -0.85846233 -12.039922 -4.6333394 -7.4558163 7.6215625 6.41471 -6.012939 3.904869 0.5176184 9.901042 3.058609 2.6115196 2.4044464 9.019947 -1.9020573 2.0307379 -6.1801825 2.1870587 -0.7739788 1.6086076 6.0023856	Erylatissin A is a member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 7 and 3' positions, a methoxy group at the 4' position and a prenyl group at position 5'. Isolated from the stem wood of Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as a metabolite, an antimicrobial agent and a radical scavenger. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones.
44224027	4.8589787 5.3653774 1.3213485 -5.02231 -5.556976 -6.4901514 -6.996022 0.96901757 -7.154629 8.201717 13.218892 -4.363427 8.182267 3.7741184 4.2877274 -6.411865 7.732127 0.35492492 -10.089979 1.9674788 0.40861094 -4.7501326 -2.9412878 -5.9624267 -8.060736 -0.35567725 7.8215823 13.972292 -2.8681464 -7.4051824 -2.7398717 0.44605058 -2.349667 2.5709426 12.423103 5.8718905 3.7348132 -0.47551528 3.5783565 2.6354551 4.3056874 -1.1654181 0.5484672 -2.6740754 -0.31578386 5.3499613 -0.30218732 -2.2888496 -1.4738013 -3.0741384 7.3498144 1.7669473 0.7436297 2.817886 0.38386345 0.3769599 -4.9265 1.1194794 1.7295521 -3.136958 4.7132454 0.18057117 -1.4944632 5.6707325 -3.1363294 4.3794484 3.271814 1.455909 6.283607 -7.9680176 7.805622 1.1621811 -9.547101 -0.4662102 -4.0498753 -1.3921385 -9.110861 5.351707 4.197551 5.226452 -4.0497475 -0.7185933 -0.36362177 8.331459 0.3598165 -1.8187215 -6.0594897 -4.281375 4.4841228 -1.6079092 0.34191287 1.2157369 5.4508777 3.2257235 -2.1293476 -0.07010261 0.95177037 -1.8599846 -2.5830314 -0.76378804 4.8872128 -3.2682388 -3.9623275 -1.9965726 -2.5500948 3.8198006 -2.278725 -1.2154258 4.0485635 1.8571112 -2.7546942 1.4638728 -10.199056 -6.1700244 -0.75967705 -3.1612144 -4.6334786 7.428185 3.671794 8.02139 6.5446196 -2.1879463 9.552743 0.17783532 4.7942376 -10.892065 6.945327 4.970106 -2.39523 4.130047 1.5055681 -1.9152244 -7.3653083 3.8381784 3.383727 -3.2305193 -1.2324054 -3.1159105 10.932513 6.8012104 0.21917555 0.3017246 1.5739744 4.957346 5.036179 -14.855879 -4.71755 4.5034804 -3.2382872 -4.4953055 -4.821483 -0.3925027 -6.8933954 3.7317612 6.546084 -4.7124095 -3.1738448 4.858347 9.120836 -3.4151282 -6.9284263 7.8113704 3.0036545 -4.3540483 4.340571 1.9649885 0.7317601 8.912665 -5.1494894 -1.000762 -0.53610814 11.067615 -1.5035955 4.4398546 -4.1479826 0.837566 6.8306127 3.3676229 -1.1398222 -2.3795505 2.360675 -1.3651414 -7.863912 -1.75285 -0.008603379 0.31653154 -8.275274 0.47834352 -1.9570587 -1.0010247 4.2266912 6.4394317 5.581998 -2.9149928 5.9676757 5.970266 9.373887 -3.6769803 5.261215 4.122787 2.6570477 2.2957284 0.08998223 1.8709389 -2.0033715 -1.8310615 3.1445572 -3.797027 5.935577 -2.7397845 -1.7536848 3.918801 5.5303793 -3.3789773 4.3593755 -3.815115 2.8340297 -4.843929 2.2364264 0.5717598 0.84332496 7.257461 -5.2836323 1.1173111 -3.6951764 6.153692 -2.0201662 1.0471364 0.54910034 5.186911 0.01030571 3.5422955 1.0648651 -3.5727217 1.2759227 -3.8880527 -3.0585546 -6.861239 -5.1846147 -7.9306226 -3.74997 1.3096305 0.53105485 -3.7978723 -1.5657039 5.602789 -4.226019 2.0940359 -4.1820145 5.809391 1.8585892 1.9607555 1.2094297 1.3377292 0.6925569 -3.9201212 4.564485 0.42196256 -1.7427307 -2.7764869 0.31614286 -4.8023367 -4.619464 -2.655571 -3.8079622 5.9870377 7.8162866 3.0031464 4.7211957 -1.729174 -3.6182811 -3.6269238 1.425507 3.1020174 -4.626049 4.094059 0.32446575 6.5769258 2.7798502 -0.5630735 -10.077353 10.071246 -4.1072707 0.3258566 1.4303802 2.222237 -0.70196134 0.9147749 3.9486885 6.4722414 3.9364228 2.8177128 -0.20166895 1.5927017 -2.6597867 -0.5038884 -1.5510396 2.869215 3.503272 1.528133	2,6,10-trimethyldodeca-2,4,6,8,10-pentaenedial is an apo carotenoid sesquiterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'- and 15-positions. It is an enal, an apo carotenoid sesquiterpenoid and a dialdehyde.
443649	-3.7742193 6.279133 0.6535647 -2.5076914 1.2295997 -16.097656 -4.9931684 2.9052045 3.739391 2.3104322 6.2938285 -10.31242 -3.616144 14.012682 8.348637 -2.0050719 5.938047 -2.542009 -20.819962 9.204901 -6.42177 -10.509825 -3.5122137 -7.931597 -1.9313881 0.8444694 -1.5475553 8.544517 -2.086213 -4.876274 0.11734742 -0.766528 5.7004685 6.4554343 7.263432 4.5603933 -1.5704935 5.6376123 2.1592524 -1.8318746 -6.109372 2.5586078 -1.2171435 -5.7998543 1.0653335 -1.8811067 8.122294 -1.0018759 1.5157613 14.572157 8.77875 -0.5092689 6.0595455 3.8882976 3.824925 1.6787757 -7.266617 -1.0483304 -4.13297 -0.86615896 -2.4489725 -4.9349995 -2.1079593 1.916131 -2.5479126 -0.06588745 2.0895426 2.985384 -3.1184993 0.8956481 4.0925694 1.2727861 -3.0759609 3.023239 -2.2766066 -6.1408896 -12.48526 14.98403 6.9387517 7.6898746 -1.5447217 -7.7661743 -0.6715721 0.6696018 2.54399 -1.1981403 4.309178 -1.2473938 12.128337 -6.065476 -1.6864635 -8.493943 -1.4046365 -0.022873063 2.1850154 -1.8677806 4.2783375 1.9365277 -5.276808 -0.46595645 1.9805791 -6.607798 -11.912659 -2.5822923 9.476331 3.5366137 -0.5032725 -2.4988177 3.7502172 0.5729326 -7.3315096 0.023809701 -0.40501824 -2.1567638 13.816402 -7.7886553 -0.56324846 0.19882998 7.1471553 9.906833 8.0098715 1.1061604 -10.464143 -4.442333 10.201954 -13.805481 9.668587 9.382038 -8.850605 4.2257853 2.202459 2.9357412 -11.578603 5.316353 18.642221 7.893172 0.40295747 -6.059531 8.683922 12.338038 -6.589629 -1.6993947 0.5140625 6.429426 19.732283 -8.833618 -4.870745 6.696291 -11.106161 1.5469884 13.864189 -2.7967472 -17.027567 3.7118921 -4.129587 5.133641 12.39808 4.092696 6.8508587 -9.825521 -7.7128186 0.7837782 -5.736866 -3.2942865 11.955163 -3.3305647 21.556631 6.344751 -4.6493053 -4.071908 3.143873 5.7055917 9.761733 -4.2312036 1.4686419 -1.0294526 9.722916 4.5466695 -5.30543 3.093382 -0.071296856 -1.2493036 -12.413037 -2.9791722 3.7962167 -2.748454 -4.048021 -0.054861903 0.2360516 0.06025678 8.42267 0.08974211 1.4177768 3.2482038 -7.0364223 1.7816712 4.266147 -0.91995883 -1.3937771 -1.7361131 2.1618536 -9.22037 4.3066664 7.3649554 1.6049645 -0.19984129 -3.2730014 -2.184133 4.7500663 4.8480997 -0.5254718 6.0597706 -2.354957 -0.5112088 2.2105544 4.5794287 -2.0560682 5.161949 0.9593493 -6.9761868 0.7018641 -9.960275 -6.045096 0.69343996 -7.014841 -4.6742554 4.120638 -2.839559 4.1288157 -4.301149 3.1423237 10.048441 5.1926727 -1.4534044 -5.9114275 -1.0200654 2.4886584 1.4067092 -4.6986938 -4.6445465 -1.2790085 -8.147076 -6.0672383 -0.08569149 5.290405 -1.445443 4.710727 -3.5995295 -4.520996 1.303797 2.9338918 7.92069 1.5025103 2.5914316 -0.57492495 3.085652 2.9617138 -10.833332 -2.2871823 -5.793328 -3.5348887 -6.612776 -4.241252 5.321264 -7.2238054 -2.6752815 1.887932 2.0042467 3.9963753 4.69161 3.7527037 -1.8687396 -0.816141 10.624961 16.35193 4.5484266 4.06739 2.1103516 5.071134 1.7349427 -7.3067436 -9.367906 -3.7227478 6.770162 9.4523535 -7.530563 0.9435322 -2.629389 12.2945595 3.7003682 1.3914188 -0.90217555 13.831176 -3.2061777 4.9381366 -9.269434 1.513628 -3.9968042 4.746159 5.5515885	Pelargonidin 3-O-beta-D-glucoside betaine is an organic betaine obtained by deprotonation of the hydroxy group at the 5 position of pelargonidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a pelargonidin 3-O-beta-D-glucoside.
72204023	5.890515 12.891724 0.68342763 -6.581665 -4.284532 -7.900395 -8.551895 2.051978 -12.417102 8.917706 14.181949 -7.1679263 5.8745894 5.8224053 4.1161413 -4.805398 7.8814836 5.760484 -17.12959 6.173818 -2.651279 -4.830861 -0.7206928 -9.067119 -8.8233 5.265589 6.852583 13.9435835 -6.232872 -7.723274 -0.72720504 -4.929784 -5.489808 5.6244664 16.851467 9.307906 1.3754936 5.670822 -0.25768855 4.7879047 2.6843886 -6.4120774 -1.1962858 0.4460703 -8.622205 4.777915 -0.27486444 1.536615 -3.7737894 2.4207253 8.768134 7.366195 6.151995 6.0788207 0.57223666 -4.237798 -3.7468483 2.7982202 2.0762243 -6.5898232 1.4887645 -9.307559 -0.97847176 10.560361 1.8679104 0.45186886 4.6615148 0.25536823 5.295678 -11.652972 8.172133 -0.3066821 -6.490394 0.06236691 -1.4382482 3.8847086 -6.79561 9.132767 4.7742963 4.541805 -4.0292916 1.9312711 3.512453 12.288572 2.0233648 -2.9630494 -4.4370337 -2.6443005 11.557318 -7.195212 4.054587 1.5290792 8.750715 -2.6161141 -2.30061 2.9657955 -2.3825529 0.91008204 -2.1466494 2.5326207 5.5458393 -1.141937 -7.2497416 -3.375581 -5.082311 6.3122683 -4.488937 3.4692228 4.212503 5.74864 -6.0605154 -2.103681 -13.248689 -7.215935 -1.7466872 1.3288406 -10.479272 9.790525 6.059166 10.905258 13.164478 -0.6189602 5.4173183 3.2690604 10.55248 -18.84083 10.8108835 14.059933 -7.6572113 9.354833 10.280305 -5.178489 -5.0834756 1.5926937 9.330182 -7.954104 2.1256452 -0.3859064 13.306172 4.273481 -1.2766707 0.566277 4.419322 6.582535 9.176949 -16.296349 -4.122764 8.103889 -7.4746323 -2.8549404 -3.0687616 -4.166973 -12.506388 4.5307097 0.89079404 -1.7227848 -2.2785895 10.243777 14.4047575 -3.0895054 -11.15567 9.516959 1.8853319 -5.1808543 9.996544 1.2065818 3.5414395 10.371349 -1.9535183 4.755369 -2.9004343 11.130256 -1.0581597 3.4702995 -2.9625895 4.704689 13.599371 4.0329247 -4.900521 -4.6118336 2.2236035 2.3625028 -9.843348 -1.2970319 7.1846194 3.4858248 -6.5919766 -3.326308 4.16886 7.0807004 3.7466888 11.790138 2.9021764 -4.996948 6.3607497 8.219634 9.422773 2.1920395 7.1812754 2.3565981 4.160082 3.41954 0.9051093 -2.2874932 4.217242 -4.182728 1.3469391 -8.685532 6.692717 -4.322283 -0.077854246 4.605102 9.013106 -8.3234215 5.783495 -4.143582 2.587478 -8.418899 6.086808 -4.533426 -2.8403735 10.000889 -4.823059 4.5067477 -15.172627 5.218705 -9.987044 0.24872002 -3.7845635 7.108839 5.809759 2.3625681 2.390595 -4.9301696 5.0649633 -3.800463 6.22668 -5.4749346 -9.106547 -12.030367 -5.33105 -2.110938 1.9369686 -5.915841 1.0441157 6.8883595 -6.095082 -0.28568333 -5.4120417 11.3207655 9.642711 3.567862 0.066358685 3.5801656 3.618986 -7.8390036 11.857218 0.23584278 -10.528172 -5.673705 6.645784 -6.1146135 -5.5724893 -4.939971 1.0815327 5.1102095 12.550294 -2.6679738 9.042159 -2.832758 -4.3902416 -2.1409535 -1.3542598 1.4720547 -0.19196449 13.44426 -0.16564332 4.5128703 7.630535 -5.3177047 -9.369427 9.508728 -3.6849196 5.390825 8.343929 7.3902984 -0.21142338 -2.6426558 9.2455015 8.626658 5.2148194 1.686996 4.916157 -2.8948243 1.4842987 0.112674974 -0.021484673 3.2486746 2.7697701 1.0144184	(7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoate.
441830	4.4938183 7.090299 0.00030454248 -4.418901 -9.18347 -9.064075 -5.8054137 -0.9795965 1.318778 11.149671 8.593725 -10.136569 -3.3357258 14.10859 3.2517667 2.351647 13.211581 -3.84117 -17.59967 7.023239 -9.26011 -15.623043 -8.618996 -3.526981 -11.859446 2.97087 1.9308085 18.85825 -1.1701725 -7.1507115 2.2582116 -1.9873846 -2.6868224 10.167112 14.238824 3.1317093 -1.8095328 6.0470643 -7.155286 2.3397992 -7.5540466 1.3327179 11.328093 -4.037836 -4.5119405 -2.212356 3.4316962 0.5031351 -3.0845275 9.914935 8.478833 -4.937275 6.8405933 0.6636931 4.264161 9.36872 1.9388063 8.910692 -2.2043052 -4.4774466 7.148169 -11.626274 0.2204836 17.170925 -3.3139381 -5.4363866 7.0389457 5.981168 1.5721948 -5.4532337 -5.7550716 5.597155 -10.4636135 0.65403616 5.128524 -3.6511204 -4.168985 13.896628 5.305533 5.857436 -5.1618066 -1.4249239 0.39610884 8.998133 4.773989 -7.3533406 7.5525513 -2.8016067 16.534733 -4.3841505 3.1060505 -3.4293053 -2.1244793 0.8228196 -1.8898816 9.866855 0.80197823 6.5869336 -5.7775435 -2.5930252 2.556525 -6.5701494 -8.034737 -1.6104214 8.098669 3.5288243 -9.399389 -1.8053707 -2.705744 10.056197 -11.16955 -1.2374058 0.018545762 -2.6469545 8.599918 -5.176157 -3.1400244 1.5800154 7.396798 8.530294 3.7801726 4.1177278 -8.239104 -1.892086 7.059094 -13.060408 10.554949 8.799013 -6.3431835 8.145141 5.0877576 1.414391 -13.190011 3.002077 12.332219 3.5860546 3.9051635 3.6412065 13.263798 6.9410443 -9.5751915 -0.98751146 -0.26893583 6.504004 7.463539 -11.60349 -8.01016 7.1056485 -6.7984414 0.6555966 -2.4682956 -2.566312 -13.979127 5.8951735 3.9398139 -0.718418 8.008485 8.298093 10.362311 -5.255807 -6.7776585 3.5665896 -7.7027597 -6.2913775 -9.735333 -0.24944465 15.473738 4.82793 -8.130286 -3.88942 1.3627566 10.933267 1.9656067 -0.28920704 -3.3782065 -4.35964 6.9724984 12.63776 -6.005178 -0.23968935 -2.3077257 1.8296667 -10.890243 1.4177108 7.191873 -0.67795265 -4.48509 2.795055 3.5012512 4.455733 8.465795 8.604411 4.645087 -7.6272516 5.719962 4.963519 8.340578 -0.4903523 1.6578614 3.7620316 3.4295964 1.1242567 6.626853 8.94485 4.175853 4.063332 4.1483073 -3.1066635 4.682483 6.0399966 6.476821 0.38738102 -6.3624754 -4.1017485 1.5519308 4.7712636 -2.2474089 -0.86869055 2.449766 1.0448184 4.0964165 -7.164361 -3.2142096 2.9595587 -6.248933 -10.163677 -3.8191106 4.4181185 0.7563889 5.165151 2.6549563 2.9222937 4.1950855 -3.1019049 4.0542607 2.1511571 6.0106363 0.09796957 -4.2564893 -11.893663 -7.269737 1.5960734 -2.5386002 1.3691177 -0.08072194 -0.4785033 -3.3528292 2.6150086 -5.479067 -5.0094314 5.635816 4.0903707 -3.348109 4.620929 0.15072373 5.0632553 4.2062387 -4.5443726 0.15466513 3.7513242 -6.8252177 0.3301173 -4.9700866 0.9944711 -2.4945748 -3.0170784 6.6135225 -2.251805 7.4929543 -2.5192275 1.3905543 -2.1000276 -6.5015783 6.0958357 12.663034 1.4976025 -3.1143105 0.29305214 -0.7155622 -6.3935547 -11.631908 -2.3336525 -2.2580166 2.8170953 5.1030717 -7.7395525 -12.380183 -0.051133897 11.852842 5.2994304 5.9941053 -2.6081553 18.908245 -2.1224356 -5.8960633 -17.419115 1.101788 -1.0094471 4.374976 7.7585025	Makisterone B is a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.
3641960	-1.5140446 1.5678294 -2.505073 -0.92467296 -0.5871023 -3.1658642 -2.725836 1.9602318 -1.9421188 1.4257843 4.673221 -3.7689264 1.2560215 3.3616898 2.9950204 -2.5311992 -0.48839676 -0.3788484 -6.218528 2.9580424 -4.2216873 -1.0583657 0.6090882 -2.6658473 0.10001531 -0.9451238 -1.1353657 3.4510922 -2.6116972 -3.1754086 -1.8245153 -0.9120231 1.6834531 4.180714 -0.27324283 3.2700534 0.9525108 1.1315901 0.80504155 -0.3431196 -1.0127223 0.6716104 2.3573506 -1.1561371 -2.349162 -0.9339972 5.8527594 -3.3987753 -2.3133128 2.4290369 3.4254165 0.71138847 2.8755407 2.1577847 -0.65169394 1.6905438 -3.4463742 -2.3498316 -2.9710364 -0.29804316 0.8299699 0.5975007 -0.4818061 -0.087639675 -3.5171854 2.1720355 0.21631283 1.1973624 -0.5737926 1.1086031 1.3554717 0.84168965 -0.8038135 -0.33422947 -1.9312818 -1.1862127 -2.9789393 3.4715426 5.1420894 5.221509 2.2305691 -1.9216744 0.72412467 0.62081695 -1.448547 -1.399862 -1.1470058 0.32861924 4.2005715 -0.6935197 -0.89300966 -3.9890573 -1.3724651 1.201347 0.21709299 2.1504095 3.4411962 -1.3139654 -3.9519992 1.0103627 -2.638229 -1.8912523 -3.6861305 0.42572883 2.033456 -0.23429996 -0.5646513 -2.745983 1.066429 1.6438625 -4.515207 -0.6402564 -0.6310908 -2.9630907 1.544608 0.36971116 3.1177313 0.68464094 -1.7505842 4.353006 0.95472425 -1.6667411 -2.5583706 -3.0377264 2.9211354 -2.148184 3.3902717 1.0929755 0.6786848 1.2131641 3.4370737 -0.8486208 -3.2242537 1.5256436 1.8124446 0.6750883 1.3527617 -3.0760372 1.0026599 2.426332 -1.6073188 0.37052387 -0.4255873 0.12093752 6.4772487 -2.5194583 -2.9655576 2.665775 -1.8842444 -0.51396966 4.6937804 -4.128299 -3.5726182 -0.36625254 -0.5300242 -0.18771511 2.0442162 -0.86058563 -0.8753466 -2.6579506 0.53764445 -0.8563664 -3.6514792 1.2673634 2.6126018 -2.7457552 5.542863 2.7805738 -3.2298136 -1.3210797 1.3936961 -0.84700614 3.075601 -0.059702538 1.8530054 -1.2027484 3.3716881 0.7017478 -1.8344938 -0.24470863 3.296587 2.4695404 -2.536164 -0.54515046 0.65129817 2.142438 -4.0334654 2.4341733 -0.29455215 -0.1565663 4.6091857 1.2869925 0.84155726 -0.2857333 -1.7134265 -2.3594174 2.617822 -0.8508967 -0.4280534 -0.9076474 -0.22976348 -6.8936124 2.6427474 3.1983182 0.5180114 2.0009873 0.12880099 -1.2192883 3.9588332 3.5824022 -2.6004407 4.614699 1.0687745 2.0925074 3.5276823 0.83260274 -1.3554804 2.181553 -1.2500826 -0.72614694 1.1106629 -6.027937 -4.7117596 -0.62481236 -3.0098927 -1.2671754 3.6799185 -1.6280098 2.715784 -0.9656674 2.332952 7.6980314 1.1866827 -0.22438645 -0.6415358 0.28917027 -0.758023 1.3942474 -0.64852774 0.13582584 0.4338408 -3.4822993 -2.3422985 0.896143 -2.9004364 -1.3100916 4.5650945 -0.6746334 -4.3306627 -0.029341422 -0.63993365 3.6088104 4.2067137 -0.05731289 -3.5498402 -0.2056851 0.89302915 -1.0515331 0.6500714 -3.1375637 0.16917652 -0.65132356 -1.2227639 3.0148654 -3.137891 -2.0549538 -0.83355546 1.1706159 0.33766553 3.703404 1.3674871 -1.4823337 0.5824777 5.4320664 6.0445814 -4.275072 2.7349994 3.4859638 1.7300056 -1.0855452 -4.1693215 -4.580887 -2.884517 4.9342303 4.267955 -2.9058425 2.6100879 0.08074032 3.2424364 0.70735514 3.5100412 -0.88162434 3.762916 -2.7523775 0.8275399 -1.6152903 0.09722207 2.1605701 2.0248988 1.0226338	Chloramine T is an organic sodium salt derivative of toluene-4-sulfonamide with a chloro substituent in place of an amino hydrogen. It has a role as an antifouling biocide, a disinfectant and an allergen. It contains a chloro(p-tolylsulfonyl)azanide.
44224058	4.59659 15.895128 5.371017 -15.453017 5.0031705 -23.742287 -3.2542448 12.665285 -5.0969434 7.8537126 11.491867 -22.613295 -3.853947 -1.0776949 -2.2568333 -7.1783357 -2.3089921 6.1707306 -32.262226 5.7757854 -18.554033 -17.50709 -5.154997 -29.645311 -11.83262 19.229841 3.922794 18.506807 -11.011345 -14.303574 3.708435 -9.963185 -0.6323782 17.576971 23.133434 12.848743 -12.056471 32.28421 -6.333261 15.809955 -12.436641 -17.751242 -4.5730057 -5.423918 -23.806715 0.43776453 -5.3843637 10.684161 -2.6572943 24.013275 20.115427 7.475894 15.9835205 11.588113 19.947062 -14.621224 3.8279114 3.677674 -1.9107962 -8.41001 -1.3151788 -27.960966 8.346878 29.741524 8.58752 1.6609408 1.146054 -0.9190994 3.1662753 -6.773794 -0.18451862 -0.10895836 -15.711684 15.408503 -4.6429625 -0.11377819 -10.427773 16.215677 2.6948402 5.0287995 -19.270279 -9.627666 -0.5924638 15.399986 6.2591577 -4.1952534 15.638079 8.974402 29.77659 -12.119862 4.630388 9.29052 10.515174 -1.7581613 2.2760615 -0.7992233 8.275545 0.9255281 10.548241 15.541362 17.707502 12.411419 -17.836594 -4.046325 -10.931134 8.607598 1.4325885 9.176879 8.317244 20.741497 -15.6305685 11.136283 -14.367403 -3.0895777 11.829089 -8.308069 -5.724806 11.2325945 18.96325 23.422808 28.135225 10.650326 -25.970177 -2.3359542 9.851392 -36.23534 22.627098 28.500359 -4.9138627 16.651478 24.58238 -8.81757 -14.840354 16.01377 26.848051 -5.4629335 12.281065 2.4769495 35.767635 2.7961364 -17.102755 1.5512469 3.4987452 12.611472 34.621677 -33.93195 -13.339451 29.534843 -22.982203 4.2715898 13.573132 1.6843455 -20.63096 8.774083 -10.554527 10.847132 23.417166 26.647718 37.983513 -4.2493157 -26.952892 5.366395 -18.0239 -15.755917 18.058464 1.5683037 28.750614 19.193699 -14.013604 14.023742 11.859032 27.021477 1.5581961 -1.1463826 -7.0373588 -1.3654784 35.899967 18.775839 -27.575935 -29.710161 -3.23965 2.7483137 -15.523627 4.3115635 16.803957 7.200519 0.6998712 -3.8620627 14.288063 18.431864 9.090232 29.591578 -4.480108 -1.2113025 -0.6650206 8.069699 2.3122857 14.85491 8.536755 1.8712287 -13.646373 -2.5064757 11.442332 12.571761 8.50007 -14.819875 0.017880261 2.2704704 3.5425768 6.93138 -3.2344408 -3.1640525 6.341451 -16.60788 -3.7890716 4.1048427 -17.661331 -0.1667028 22.198393 -11.999019 -9.29327 8.244667 -8.920966 13.969593 -37.85865 -2.7320087 -15.74497 1.9652916 -12.215891 18.595093 0.23616242 6.1603494 -12.143353 -5.968214 1.0909963 -1.5270687 28.070595 0.9921689 -14.116494 0.14486067 -3.5022476 -7.6386447 6.6745777 -6.3665586 15.963617 8.492341 2.94586 -10.285152 -8.740398 13.802101 14.123875 0.14811355 -4.3664427 11.263694 5.482655 -0.99836147 10.782339 -23.515932 -16.29936 -3.152141 0.4872468 -13.328227 -0.4171529 -9.165236 13.584822 -1.2228107 6.5310464 -11.405821 20.986517 -8.980377 -8.901108 -7.107404 0.30201402 1.4949512 12.411785 30.09749 -10.747946 -15.172493 17.835487 -4.9575753 -7.1825714 -5.985808 -6.759483 -3.8692122 25.212105 2.880572 -0.03478588 -3.2440472 17.8914 12.345268 17.929161 0.4613061 22.235313 -4.6850643 6.7424207 -23.539513 7.9249783 -1.9068639 14.715818 12.7491455	N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol) is an inositol phosphoceramide obtained by formal condensation of the carboxy group of 2-hydroxyhexacosanoic acid with the amino group of phytosphingosine-1-phospho-(1D-myo-inositol). It has a role as a fungal metabolite and a mammalian metabolite. It derives from a phytosphingosine and a myo-inositol. It is a conjugate acid of a N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol)(1-).
8252	0.10808349 0.556173 -0.44277647 -0.2620312 -1.9169929 0.58356553 -0.96239096 0.12952036 -1.0211332 1.3373764 1.1020579 -0.12303564 1.2272055 1.2904263 -0.020800479 -0.17449631 1.6016898 -0.9727539 -0.92291355 0.76978236 -0.82536584 0.11817311 -0.6995438 -0.5932254 -1.5394179 -1.0017015 0.27752322 1.2408733 -0.26606488 -0.5753089 -0.31713206 -0.16321863 -0.6999316 0.8305007 1.8060951 -0.21341196 0.10742631 0.4732479 0.33020306 -0.17529331 0.24991736 -0.6577279 0.29760587 0.09861107 -0.036880434 -0.7817458 -0.0787607 -0.785371 0.012342751 -0.018660158 1.0778111 -0.39169478 0.5788294 0.57417405 -0.048918433 0.8459378 -0.7449489 0.53206503 -0.0063903034 -0.05945793 0.090087794 0.12340927 -0.6098048 2.1153264 0.35856503 0.5101573 0.5098804 -0.29291952 1.3892798 -0.67244107 0.6962369 0.524249 -0.48042703 -0.067919075 0.037471563 -0.17069888 -1.8903917 1.3668393 0.914149 1.0710237 -0.6036749 0.12019314 0.21686989 1.5632085 0.31020898 -0.34487188 -0.76703656 -0.82436407 1.58164 -0.49867362 -0.73124385 0.8036039 0.66868436 0.60763407 -0.36145836 -0.1833894 0.09608134 -0.6475851 0.012603771 0.11510013 1.1099681 -0.87339383 -0.76549596 -0.01896708 -0.6969274 0.6880251 0.04569885 -0.58780503 0.06281786 0.18552424 0.12096237 -0.3352481 -1.2872108 -0.54035705 -1.2626436 -0.19687587 -1.1451268 -0.4025784 0.69558215 0.5608407 -0.34473097 0.09745226 0.68399614 -0.17714721 0.075827636 -1.0540947 -0.10446671 -0.4156344 -0.2296815 -0.076877415 0.1897924 -1.6268281 -1.4972904 0.25218803 0.37038535 -0.813882 0.33365762 -0.112324774 1.3494658 0.39996338 -0.15518239 0.06202708 0.19455923 0.63719624 1.0435214 -1.3664994 -0.56206495 1.0467111 -1.2052853 0.029399246 -1.0869355 -0.17726077 -1.5736351 1.3761075 1.0657889 -0.71773297 -0.9924511 1.8228478 1.141288 -0.84344965 -0.19077049 1.2473454 0.26804876 -0.3644069 -0.025824778 0.068605244 0.35375118 1.1359718 -0.20742567 0.5901175 -0.6110538 0.57756716 -0.62052035 -0.070085734 -0.065865375 0.02594512 1.0899978 0.08696112 0.79651606 0.274422 0.46876052 0.3124452 -0.065915555 -0.35509896 1.1833651 -0.61392534 -2.4114513 -0.19303706 0.40610874 0.40463606 1.2366283 1.3369136 0.20862953 -0.41806278 0.54703486 0.8098266 1.7545229 -0.31038994 1.2603048 0.8943057 0.18427852 -0.054857876 0.93407905 0.46994048 -0.9655601 -0.8565513 0.22247373 -1.1355997 0.4006097 0.12217402 -0.00063044205 0.65037656 0.3659509 -0.77787334 0.8810222 -0.44822976 0.32422844 -0.9685478 0.51646006 0.6511865 0.3532152 1.0878508 0.20788679 0.9121649 -1.9608686 0.8301903 -0.5380367 -0.3406758 -0.59513795 0.5070127 0.13836914 -0.10416001 1.4675448 -0.90780187 0.86426425 -0.23582102 -0.13943338 -0.39798245 -0.13123061 -0.8444162 -0.14268877 -0.30635303 0.74571294 -0.75270396 -0.68826544 0.14977589 -0.025781695 -0.28003114 -0.7972348 0.2603159 -0.039127626 0.5858183 0.2097528 -0.07599007 1.1746864 -0.008854091 0.79183984 -0.7208543 -0.4933828 -0.5437951 0.1584189 0.64092296 -1.5057527 -1.5215269 -1.2764246 0.37779343 0.899861 -0.16918173 0.7997607 0.40057915 -1.2636278 -0.57227623 0.09302177 0.31819373 -0.9448083 -1.0944433 0.74848974 1.9514022 0.4525493 -1.4566381 -2.1267529 0.25944436 -1.4040849 0.8038082 0.05960513 -0.34777224 -1.01739 -0.34847608 0.3094491 0.8608824 0.4163559 0.42325795 0.73936176 0.520728 0.20379654 0.3733483 0.053198263 0.32925138 -0.7332149 0.65727127	Propene is an alkene that is propane with a double bond at position 1. It has a role as a refrigerant and a xenobiotic. It is an alkene and a gas molecular entity.
124079379	-2.9243355 2.7596402 -1.4924151 -2.8338892 -0.96529925 -7.66116 -6.9148397 0.33450857 -1.6209 1.8734412 7.379374 -7.8596888 0.9916038 11.345065 5.7592945 0.098591626 5.756787 0.54039174 -11.422672 6.6515174 -1.4764717 -5.2370224 -1.370785 -6.167093 -1.5872304 -2.5823336 -1.779149 10.701468 -0.32336026 -2.1741924 2.787164 -4.0163026 3.9618797 4.078138 1.6043845 4.4278007 1.1994443 3.9155552 0.60602134 -1.9163948 -2.8490348 3.4769766 0.38657695 -5.022541 2.780991 -6.7703958 7.054708 -6.9562893 1.1363169 4.888925 7.6633396 -2.7029958 4.9710865 4.3400636 -0.22621599 2.3966298 -6.1232634 -2.767331 -4.3074646 -1.2090498 -1.3434848 -3.2264662 -4.086328 6.3116846 -0.038824093 -1.1727393 2.1330552 0.7985566 1.3930304 4.249808 1.7318722 0.36600846 -1.8404415 1.2568951 -1.6925359 -2.8355234 -9.671801 10.625889 8.122352 7.3982034 -1.6613975 -4.280131 0.6563538 1.4174049 1.2906271 -3.5368922 -1.3685333 -5.513515 11.90886 -1.62797 -3.2505095 -3.8663747 0.80240893 1.4098403 -0.07642387 2.5053804 2.2114663 -0.28999558 -3.3761778 -1.5093958 1.4099225 -8.306093 -8.111185 -5.291933 3.4596553 3.3154106 -1.2198365 -7.083467 3.489715 1.5794649 -2.0355818 -3.041807 -5.6023054 0.4461731 6.882819 -3.4492874 1.2464299 0.33795848 2.8072047 4.7523656 3.1374204 -0.13356717 -2.6179085 -0.7361257 7.6210456 -9.688361 6.6396847 5.653038 -4.296794 1.8506314 3.0170019 0.9075029 -10.816532 3.4864478 9.565267 5.5118475 -1.5391798 -3.1264558 3.9832714 6.5736794 -3.5447707 -1.5134774 -2.9171205 4.352347 8.5496 -8.672602 -0.5634642 -0.17305039 -6.937299 1.6419684 5.103223 -2.4453466 -13.312788 3.9593806 -0.47376972 2.6068478 6.202233 -0.40719634 1.9502307 -7.9865355 -6.2457366 0.5547177 -0.97550833 -3.7342713 6.7845073 -3.7536094 10.581243 7.152898 -4.0881143 -4.5166726 0.29726622 1.7787747 6.146721 -1.038901 2.1856558 -1.8340771 4.779437 3.5211084 -4.6914887 0.9737309 5.544314 -0.56836253 -7.5126944 -3.4129083 5.051908 -2.0102277 -8.527483 2.8588226 0.67740065 2.5820134 4.303437 -2.081272 1.2823133 -1.0042253 -5.64802 -1.7949716 5.6200314 -2.7606864 0.4621337 -0.2369259 0.793185 -6.2196126 2.6735718 4.5628767 -0.15024476 -1.7826533 0.022063032 -1.3967019 5.202368 4.00909 -1.5306914 4.6810527 0.85650957 -3.0905309 5.2816057 1.9038539 -1.7681998 2.400768 -0.1418862 -1.5480027 5.2645717 -4.8883147 -6.546452 -0.8299285 -8.172582 -1.1877252 6.07994 -1.0940441 0.81842005 -2.8761768 4.1993847 7.566219 1.9977463 -2.9162316 -0.18778262 2.2151299 -3.5569618 0.7985512 -2.0673933 -2.8548121 0.21247819 -4.917775 -4.5077944 -1.0092871 0.93462056 -3.0819302 3.3883114 0.3286133 -4.6141233 0.96808195 0.9966782 6.9763417 5.365057 0.21689557 -4.197542 -0.8977466 2.7516477 -5.963208 1.417056 -5.768358 -2.5850909 -6.124338 -4.3461056 1.8559273 -7.024424 -0.2980379 -3.0887392 2.3433623 0.7655889 4.5904346 1.8112928 -4.2550154 2.5126758 8.867036 8.538608 -5.874531 3.4624057 5.8531237 0.5671612 -1.4414415 -12.559573 -5.053271 -7.966844 7.5774283 4.2860255 -4.7534084 4.2153945 -1.160557 5.438054 -1.0833504 2.9125834 1.4345505 7.311178 -2.9516828 2.470954 -5.3418937 0.6140771 -2.139678 1.945481 7.3496833	Biliatresone is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted at positions 5 by a 2-(2-hydroxyphenyl)-3-oxoprop-1-en-3-yl group and at positions 4 and 6 by methoxy groups. A very rare type of isoflavonoid-related 1,2-diaryl-2-propenone found in Dysphania glomulifera (red crumbweed) and D. littoralis, the enone moiety is particularly reactive, undergoing ready Michael addition of water and methanol. Biliatresone has been found to cause extrahepatic biliary atresia (obliteration or discontinuity of the extrahepatic biliary system, resulting in obstruction to bile flow) in a zebrafish model. It has a role as a toxin and a plant metabolite. It is a member of benzodioxoles, an enone, an aromatic ketone, an aromatic ether and a member of phenols.
14256	1.3300785 1.9358869 0.06576243 -3.8557687 1.7147483 -2.969627 -2.2903159 3.554034 -3.7679813 2.4977102 3.0032718 -5.898032 0.6365148 -3.02323 -1.9181211 -3.6683338 -0.6828289 1.8529063 -5.5294785 -0.83240455 -2.9764051 -2.0416055 0.09437044 -6.9190664 -0.70176685 4.3443184 0.33473483 4.2537847 -3.3883708 -3.8535457 0.3545518 -3.066079 -0.2707027 4.207002 3.247999 2.4541938 -3.8812027 7.404176 -0.18448514 4.9523253 -2.0533595 -4.4682055 -0.32676983 -1.5733746 -6.665578 -0.3254313 -2.0816693 2.2069836 -0.418456 3.8518846 3.0784047 2.0359979 2.8474362 3.685313 1.8961022 -3.4855 1.4643906 -1.9072119 -0.087172076 -2.2764688 -0.6895089 -5.6061206 1.0030184 6.0864973 2.5584986 0.8039446 0.078567 -0.18369088 1.2046733 -0.47419417 0.22272615 -0.73947716 -3.614102 2.3976674 -1.161355 -0.32577872 -0.07794924 2.5132885 0.8194996 1.7664044 -3.547304 -1.7517941 -1.316134 4.73824 1.9011779 -0.003650993 1.7293231 1.7908158 5.738428 -2.7218747 0.7240717 4.4843764 2.131337 -0.10960411 0.0078166425 -0.5978508 0.8677584 -0.4736463 2.5776675 3.973394 3.0306664 2.3268228 -2.8883033 -0.048028626 -4.4642305 2.7484293 1.8859954 0.5751373 1.5756848 5.011788 -2.3176217 3.2480676 -4.458022 -0.80778295 1.2196902 -0.60073054 0.92899644 2.1863399 3.1173987 5.231039 5.830349 1.7103412 -3.8620093 -0.24140169 1.4031923 -7.332659 4.03686 5.4932446 1.8310025 3.1069443 7.1764565 -3.9370315 -2.5558462 3.179758 3.4608872 -1.421231 2.3759055 2.2286603 7.991988 0.14816368 -3.5555596 -0.072288185 0.006372817 2.8222902 6.1330867 -7.7854795 -3.3820086 6.2880545 -5.055551 1.0083799 1.6710207 0.32820088 -3.7309256 1.3208203 -2.8850138 1.4470888 3.9539552 5.760022 8.155317 -0.9061307 -6.078191 0.73308057 -3.0163927 -4.60483 4.37176 -0.12095511 3.8985806 5.4949913 -3.1396558 3.5353813 1.4026618 5.041721 -0.42000705 0.92409277 -0.9245785 -1.1172557 7.274221 3.3944497 -6.8378115 -8.007935 1.2123722 0.54372776 -2.7749794 0.70229137 4.4983363 2.4175863 -1.8473327 0.32767493 3.261921 5.340261 2.6541855 7.1334662 -1.5978948 -0.49451578 -1.6550977 0.9515242 1.0904927 4.3504124 3.2566574 0.97891504 -4.375104 -1.3362877 1.4413548 2.506516 0.04647273 -4.400409 1.0032912 1.039611 0.25689366 1.2102721 -2.3627107 -0.042496122 3.0222075 -5.203132 1.3777168 -0.45011973 -4.4137483 -1.3778971 4.4887457 -1.5261475 -1.4979435 2.9118586 -3.706772 2.7773154 -10.336801 1.7638098 -2.822025 -0.94707334 -4.7689857 4.181266 -0.44909784 0.8094615 -4.313601 -2.76639 0.531082 1.9975631 7.077098 -0.31555206 -1.3898795 0.5731575 -0.167039 -0.74935335 1.5573114 -0.6800948 0.96622235 0.68397427 2.4841316 -0.77917993 -2.0148263 3.9077024 3.9406567 -1.2008442 -2.0168092 1.7557176 1.00631 -0.0514251 3.5361812 -4.112857 -3.502891 -3.6924102 1.1217368 -3.857842 -0.5641816 -2.2536142 3.6384826 0.30362153 0.4193909 -2.8819346 4.822667 -1.5883116 -3.810246 -1.981953 1.8321446 1.7972368 -0.27309254 5.105414 -2.2623186 -1.9705998 3.633034 -2.610674 -3.0702453 -1.1580452 -1.3900764 -2.102927 4.5447607 1.7277055 1.2168689 -0.38732535 3.1408272 1.8119671 5.5890374 1.0133715 2.950766 0.108148724 1.8149301 -4.843113 3.822996 0.2079365 2.271666 3.9832976	Dodecanamide is a fatty amide of lauric acid. It has a role as a metabolite. It derives from a dodecanoic acid.
6325460	-3.9652176 9.252324 2.9583712 -2.764902 1.4949205 -25.249401 -3.9241295 2.9690542 10.634452 3.2627096 5.9963346 -13.275363 -9.290171 18.243279 10.887599 -2.5041246 9.47946 -7.443004 -31.773851 14.38003 -8.783302 -17.457066 -9.08839 -10.647038 -5.7190747 1.2710683 0.0789944 11.127141 -1.1107563 -6.3133693 1.2636489 -0.67458045 7.73246 9.623351 15.36849 3.7321453 -3.6127043 9.815377 3.7211215 -2.2054257 -10.707049 4.1307797 -2.8662717 -5.717711 0.7696351 -1.0974422 7.205931 1.8993698 1.6622522 23.53363 11.218989 -1.9577905 9.788908 4.172532 10.098978 2.1626954 -8.686457 2.315538 -5.7648253 -2.4920733 -0.22245392 -7.7701073 -2.0709884 4.19887 -5.098115 -0.47908252 2.956155 4.978811 -3.5973868 -2.4149978 3.7383156 2.7932565 -6.926659 5.251364 -1.8598949 -9.615726 -18.888855 20.32811 6.0731673 8.287974 -4.376018 -11.146405 -3.3776028 1.2979497 4.571455 -1.6131948 7.5686245 0.03667444 14.851305 -8.028571 -1.8595794 -8.792848 -1.484423 1.2229264 2.041688 -4.5137167 8.355405 3.437735 -5.3166003 -1.754568 6.0390587 -7.387268 -17.744007 -1.8960565 13.613448 6.0074773 0.12412143 -1.9238979 4.5676723 1.5752658 -10.117088 3.58263 1.7269936 -3.095997 19.793678 -12.712106 -2.943786 2.07584 11.93211 13.691884 12.441596 2.9247992 -15.76274 -6.010692 12.094758 -21.930555 16.3111 11.702022 -15.669291 7.6683536 2.2030215 4.9515653 -15.84693 12.353199 28.068674 10.009464 3.263828 -7.6103706 14.407448 18.340715 -10.103819 -1.7325585 2.1683693 8.942831 29.237282 -11.114458 -7.769941 13.034646 -15.671631 2.5798576 17.758833 -0.9868854 -21.375904 4.8199773 -5.430133 8.144246 20.05754 8.425954 15.609139 -12.229526 -15.880567 1.6037114 -8.362206 -4.8847294 14.854169 -4.419582 34.071835 9.789383 -8.708322 -3.8630397 6.6551595 10.72199 13.420181 -5.8214965 -0.5231802 0.2712922 13.94678 8.838111 -6.2364316 2.9604652 -5.031676 -0.041060165 -17.035236 -3.409722 4.6206894 -5.2695675 -2.1446779 -3.9599206 0.8363143 -0.71070397 11.965477 2.4713051 2.0715473 6.5218167 -7.047172 5.190289 4.673659 -0.29079676 -1.2158207 -1.2208099 2.610984 -9.727737 6.5486674 12.731586 3.6989765 -1.1845088 -5.1361313 -1.614701 4.244145 8.44842 -0.85141885 4.253783 -6.6032763 -2.3891711 0.07185379 8.355855 -3.0584571 5.1553025 2.5710588 -10.440454 -0.6120812 -10.784721 -6.045607 4.6121974 -8.265968 -9.826649 0.9748913 -1.342961 7.2462006 -2.5839782 3.9732857 10.883992 5.7632637 -0.3180825 -7.6998386 -1.3429554 7.665882 0.731502 -11.199489 -6.8330216 -2.8050773 -9.116607 -6.1622705 -0.94313115 9.291217 0.40412578 4.944181 -6.2367377 -5.150679 0.38286588 3.2791438 8.884947 -1.8615074 4.2820807 2.4532623 7.0251336 3.2833936 -18.257639 -4.1251836 -4.1932864 -7.602882 -9.581817 -2.2840855 5.323693 -6.7955728 -4.1024556 5.1162243 3.2259152 7.5886416 4.2529697 5.4509025 -1.7170863 -0.574617 11.740537 23.030884 11.730826 4.1419196 -1.0467464 7.577142 3.2006538 -7.1595016 -11.029615 -4.2649417 5.959802 12.754388 -11.956038 -1.5357585 -4.111297 17.76398 5.714649 3.0256083 -3.1257222 22.167078 -2.9087567 6.483684 -15.533247 1.226095 -5.050082 8.50925 7.2603273	Kaempferol 3,7-di-O-beta-D-glucoside is a glycosyloxyflavone that is kaempferol having two beta-D-glucosyl residues attached at positions O-3 and O-7. It has a role as a plant metabolite. It is a dihydroxyflavone, a beta-D-glucoside, a monosaccharide derivative, a polyphenol and a kaempferol O-glucoside.
91852041	-0.88928175 7.9152527 3.8094323 -0.29097763 0.0040176213 -20.570635 1.0942688 -0.75143194 13.429707 4.8073397 -1.0777677 -5.4815335 -10.5784445 9.364278 5.4288254 -1.3447012 6.452058 -8.336458 -25.597397 12.081632 -5.931905 -15.052106 -11.953501 -5.0597134 -10.525467 2.4399974 1.4344513 7.349993 2.2343726 -4.549431 3.5197587 -1.490499 3.8524323 9.302339 18.959953 -1.2775236 -5.431995 10.010769 0.78117526 -0.8787203 -13.656527 3.5302658 -1.4793838 1.9046341 -2.2079382 0.08613068 -0.06500367 6.7613626 -2.0453138 22.017206 7.1897483 -4.154272 10.255376 0.6853358 14.715878 1.2008132 -4.3642206 10.53415 -4.1908574 -1.7782183 4.3337154 -8.716093 -0.10782561 6.9947596 -5.3674927 -2.2688017 4.0719686 5.0856857 -1.167212 -9.409768 0.22844948 4.713596 -8.350186 5.1108794 1.8374648 -7.284714 -16.92429 13.122999 -0.47123384 1.823951 -8.407254 -7.747124 -4.671942 2.432266 4.5659075 -2.1069288 9.688773 2.160709 8.270072 -4.39979 -0.31208256 -1.6842592 -1.0344404 1.6343443 -2.348298 -5.4959335 8.135708 2.7696693 0.01670584 -4.3997808 9.71473 -1.2149178 -14.21463 -0.83144176 11.893543 5.2268825 -0.7996692 2.1595213 1.7708087 4.0373745 -7.2891583 6.6711392 6.049208 -2.3718398 16.845104 -10.498278 -5.5525594 4.9299116 11.800575 7.972675 10.170645 3.5260842 -12.834574 -4.5872865 6.350434 -20.833166 15.125645 8.531421 -14.009887 7.5296607 -1.5189815 3.7821534 -12.078845 15.33463 22.436695 5.485326 7.008818 -3.5757248 14.115845 14.367136 -8.48444 0.5795321 4.705146 3.8743653 21.66772 -6.0309014 -8.588845 16.349398 -13.161607 2.5375257 9.752329 4.483385 -8.965703 3.0018458 -0.47287464 7.1353736 19.727856 10.221552 19.549532 -4.734779 -18.626062 0.7176094 -8.37303 -0.42707837 5.111874 -2.3852894 29.792946 7.331284 -10.414468 -1.3931413 8.350926 11.650468 8.397054 -3.4822247 -3.4691195 1.5931457 11.989009 11.553003 -3.1474771 -0.21977477 -12.072452 2.365143 -11.259075 -0.16352253 1.4189318 -3.8666286 5.676938 -9.995948 3.3341608 -1.7666218 6.5425067 5.532811 2.407017 7.4581223 0.501423 8.8138075 1.8009229 1.22224 2.2106867 2.129662 2.005651 -0.39616328 6.070446 13.986902 6.7106094 -0.80719185 -2.9389915 0.31799725 -0.51251596 8.922719 2.6755028 -2.8020961 -9.093264 -4.331314 -5.9799685 8.845711 -0.7012167 0.058956645 4.2143717 -7.8093085 -2.1735325 -3.326521 -0.25513285 10.276451 -3.5938015 -10.991914 -9.830947 2.6980467 5.510317 2.921099 1.3979224 2.322645 4.105254 3.497562 -3.1137006 1.0188804 11.786382 0.017300576 -13.987343 -6.400641 -4.6768713 -2.9116275 -1.6447462 -0.5107025 9.67575 3.0544355 1.563445 -6.6445675 -2.590537 -2.8409176 3.3261716 3.302012 -7.7281747 6.1959996 7.4472523 9.185104 0.21778858 -16.254152 -7.357557 4.6741056 -8.889989 -6.3450813 3.1512542 -0.507449 1.5953231 -5.1445007 7.3293476 4.476301 9.609241 -0.4611573 1.4697976 0.89752793 0.07461837 0.22500241 16.96263 15.151643 -0.27675423 -7.5539865 6.2301483 6.8664947 1.6223336 -4.4527287 1.6564597 0.47459155 9.871233 -10.309054 -7.4468417 -5.6397414 12.699349 3.975815 3.0749397 -6.1950555 19.058685 -1.0910909 4.566912 -15.56749 -1.7497557 -5.0825796 7.9761305 3.9181423	Alpha-L-Araf-(1->2)-[beta-D-Glcp-(1->3)]-alpha-L-Arap is a trisaccharide consisting of alpha-L-arabinofuranose and alpha-L-arabinopyranose residues joined in sequence by a (1->2) glycosidic bond, and in which a beta-D-glucopyranose residue has been attached to the arabinopyranose residue by a (1->3) glycosidic bond. It derives from a 3-O-beta-D-Glcp-(1->3)-alpha-L-Arap.
5460630	1.434963 1.3721559 0.7243345 -0.4114752 -2.090365 -0.20886302 0.36581448 0.9674267 0.031915776 1.6250764 2.4640863 -0.47885275 0.4069648 0.02265893 0.5470788 -2.0801241 -0.9863538 -0.62792337 -1.0823401 0.6341021 -2.1686306 -0.710677 -2.0931814 -0.45858878 -1.9013166 0.29064772 -0.61602104 0.36795294 -0.33583802 -1.7681699 -1.7800156 -0.7223288 0.80486995 0.61788464 1.0327415 -0.061728094 -0.1902768 -0.08688549 0.6638936 0.8877727 -1.3683153 -1.3854493 0.6514676 -0.007137617 0.48569047 1.2919096 1.4319358 -1.7321272 -2.3366094 -2.0237322 2.6056423 -1.3341451 1.6405208 1.5838798 1.1936055 0.6412819 -0.10638002 -1.0336705 -0.81147885 0.51313007 1.0783656 -0.4748458 -0.664989 -0.4463374 0.5323596 0.6620318 1.2647948 0.036471404 -0.050437998 -1.6321399 0.21801001 -0.26493913 -1.5011492 -1.2431471 -1.261619 -0.7287269 -0.7791434 0.058248043 0.783996 0.17822856 -0.64431214 -1.641021 -0.99355525 -0.33395344 -0.41414332 -0.5517049 0.44301167 1.4337151 0.83643323 0.31158942 -0.29260492 0.2808197 -0.73334634 -0.8052764 -1.1335238 0.53161186 2.210143 -0.8448628 0.19316247 0.51555914 1.4387138 -0.61254483 -0.5897567 -0.35241723 -0.8912692 -0.110355854 0.6158812 -0.55028194 0.8129146 0.50469923 -1.0358826 0.35420954 0.36984712 -0.15248053 1.400646 1.636815 -0.17348139 -2.3609428 0.84392446 0.14308709 1.4441495 -1.5659163 -1.763669 0.2535018 -0.51957804 -0.8818097 0.4809484 1.0829935 1.121369 0.18301088 0.19500467 -1.0030012 -0.91535836 -0.26103157 0.48101068 0.70514905 2.0129657 -0.8680647 0.9889141 -0.44963333 0.5286726 1.4966954 0.16987506 0.9924811 1.5286998 -0.571351 -0.5383059 2.1774695 1.3711836 -0.3078615 0.19007799 -0.0052068885 -0.8186712 -0.85267687 0.4461024 0.58042115 0.16960533 -0.03065452 -0.71777016 0.7830043 -0.03956492 0.9044835 -0.6863249 0.73652285 0.4776273 -2.849862 1.7504928 0.7751181 -1.0943735 1.2015085 0.6229974 -0.2020393 0.18570338 0.07380321 0.8306379 -1.097067 0.5700373 0.7669655 2.6144154 -0.19959019 -0.07672794 0.73322165 -0.738013 -1.418044 -1.1602247 -0.15304044 -1.5880364 1.1152322 1.1694307 0.70495224 1.1600722 2.1393173 -0.3118915 0.6399832 -1.8096964 -0.4659614 1.1023061 -0.67251414 0.3458154 -0.313691 -0.8347783 -0.5784411 1.4589766 1.9572405 0.39783958 -0.1466063 0.31645977 -0.22607313 1.22579 0.4734515 -1.2073967 1.0463452 0.5262429 0.1882456 1.5054502 -1.4730182 -0.25288305 0.37717897 0.42887235 1.8819733 1.5669581 -1.9354261 -0.45920497 1.0571272 -1.6858431 -1.3212457 1.4877409 -1.815534 0.16735911 -0.5701553 0.14131463 1.7182312 1.002964 0.5048214 0.87798584 -0.57500833 -0.11985066 -0.13418853 1.2452092 -0.16512136 1.6398134 -1.9852717 -1.3825521 0.35062224 0.20713532 0.18212697 1.2690928 1.2063929 -0.62404263 0.12865435 0.19786823 -0.17366482 1.2791845 0.898115 -0.4949239 0.18185169 0.21178284 -1.1288341 0.809918 -1.0643201 0.74435645 0.4873598 -0.44648668 0.21486725 -0.39656216 -0.32428008 -0.52251506 0.22931518 1.7087148 0.80540156 -0.30944055 0.91237146 1.761822 1.9261746 1.65977 -0.72985905 2.583344 0.094941124 -0.8433412 -0.233077 0.26344448 -1.5910007 -2.1015978 0.60593337 1.9420481 -1.491584 -0.4097578 -0.0045724213 -0.17658032 1.2200528 2.9268851 0.42759043 0.50813264 -0.9773267 0.9671888 -0.7942648 -0.24302685 1.5511229 1.2233055 -0.8061132	Perbromate is a monovalent inorganic anion obtained by deprotonation of perbromic acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a perbromic acid.
7311729	0.12965913 1.3105813 -2.1831791 -0.72938097 0.15200248 -1.5051633 -1.3486371 0.5982313 -1.6637732 1.8621539 1.3227043 -2.7228904 0.6171508 -1.6141428 0.3441621 -2.68725 -0.3548636 -1.7737377 -3.4831636 0.9418164 -0.8043698 -0.67307496 -1.1575869 -0.16708754 -0.5646317 0.633976 -0.9691269 0.92214423 -0.18972929 -2.636275 -0.2365677 0.1578451 -0.15509337 1.9460826 2.0584145 -1.3144902 -2.0252705 0.09496352 1.9575398 0.17671503 -1.877794 0.35079575 -0.71529746 -0.9937214 -2.169906 -0.08118558 -0.4106855 -0.17509457 -1.259059 1.2525834 0.83011246 -0.58530587 0.3441835 0.4378507 0.7490458 0.7942761 -0.21773107 -1.4301184 -1.8423233 -1.4447325 1.18074 -0.3551708 1.4084586 0.5181634 -1.7733543 1.9905353 1.3694415 1.270162 -1.5054716 0.520736 1.0151161 1.1159153 -3.24159 -1.0021987 -1.2508551 -0.18912151 -0.26789275 0.087914556 0.056902908 2.8745227 -1.2233828 -0.70951015 -2.583336 2.5171158 0.8278234 -0.7893909 0.29387796 -0.5225016 0.90683997 0.50044775 -0.94701034 -0.04299681 -1.1111449 0.19518724 -0.6130557 -0.17694847 0.029422864 -0.95862466 -0.14595693 0.027446296 1.9907795 -0.3632822 -0.84088856 0.16230741 0.97600013 -1.0352511 1.83621 -0.37431413 -0.6961295 0.354589 -0.7877703 0.6605133 -0.75206417 0.65236866 1.8651497 -0.5500174 2.1423283 -0.13593611 0.54743266 1.4301448 0.19387224 -0.7276662 -0.30900353 1.1021985 -1.299573 -1.4750062 1.5086068 1.6746991 0.9281 0.19550565 2.6629279 -0.6961725 -0.37887526 1.4702818 0.15813592 -0.66551596 -0.38289738 0.53899664 2.5804956 0.35564274 0.5889787 -0.76640046 0.3606263 -0.04547528 1.6496712 -1.0872034 -1.1569644 2.2583401 -2.112618 -0.0572744 0.75126135 0.4042215 -0.4298236 -0.099891245 -0.04168068 0.2566346 1.7856942 1.0890359 0.3714122 -1.0722858 -0.96249956 -0.84404105 0.43385896 -0.63200104 1.0726181 -1.6486657 2.8930097 1.3981711 -1.1460049 -0.42154557 -1.2367958 1.1660687 0.4629579 0.78425145 0.9344929 -1.2854509 0.6736759 0.91795075 -0.66721755 -2.7749565 0.2897592 -0.43213603 -0.8555656 -1.0751879 0.32792532 0.3773219 -1.3998935 -0.22345048 1.7928627 1.118005 2.8039248 2.2313251 -0.4423493 0.31596887 -1.3845323 0.4773318 1.1925648 0.39321086 1.4663563 0.29538253 -0.61860377 -1.4371182 0.4221474 1.278827 -0.70664597 -0.8971109 0.5945056 1.5443739 0.6596442 1.673661 -0.20928526 1.3284268 0.12768047 -0.9102915 1.2500976 0.78548735 -0.4199265 1.132303 0.7693807 1.2038385 0.87754065 -2.218081 -0.41361105 0.60585207 -1.5609541 0.74459356 -1.4202648 -2.670477 -1.6812091 1.3450843 -0.7751668 0.6708348 -1.5219368 0.15298489 0.76756936 1.4805535 1.3013767 -0.35133708 1.4062482 -0.5198584 1.068727 0.9921237 -0.7368245 0.99943566 -1.5413473 -1.3993181 0.63249546 0.065906614 -0.14917444 -0.097704776 0.9356423 -1.2426027 -0.020840347 2.7932665 1.4026473 3.022154 0.17592971 -1.7403402 0.31426853 -1.100594 0.10039371 -0.46706152 -0.7089581 -0.41580403 1.6244999 0.23957688 0.3131644 2.0763276 1.3868637 0.38111016 -2.629674 0.5198463 1.1403425 0.006721843 -0.24765055 -1.3183749 1.0238497 0.87936467 0.49395406 -0.17807734 0.7271409 -1.8370241 -0.10043926 -0.55292153 1.6773562 -1.4479403 -0.23429409 0.030723125 -0.5398586 -1.2033644 1.6664062 -1.2018778 -0.123951286 -0.49626866 0.28526917 -1.661796 0.79478633 0.8276235 0.48999274 1.1843967	Methylguanidinium is a guanidinium ion that is the conjugate acid of methylguanidine; major species at pH 7.3. It is a conjugate acid of a methylguanidine.
637513	0.63974434 2.3890376 0.39253137 -1.8447218 -1.668041 -2.231215 -1.2712305 0.11038741 -0.63695145 0.6359731 2.6108625 -2.1515033 0.94164217 0.3994849 -0.736737 -0.5408588 0.07295523 -0.31635404 -3.5703726 1.6131735 -1.574259 -1.2320746 -0.25055313 -1.8438607 -2.12573 -1.110271 0.16469234 2.306091 -1.3435555 -2.0784369 0.82988167 -1.5562752 -1.6259694 2.2125645 2.4129891 1.1787465 -0.664219 1.7285008 0.1489195 1.2369865 -0.6553567 1.1445236 -0.7697551 -1.494311 -1.5953975 -0.9881012 0.12257323 0.76030284 0.11820151 2.1678498 2.5944436 0.32398498 0.06388113 1.1684163 1.4893278 -0.5082864 1.2290798 -0.24661115 -0.64115375 -0.44084847 -0.9849687 -2.5828457 0.80763686 3.886343 -0.43299723 1.1943412 1.5730606 0.17637283 0.68979305 1.0241864 -0.6381287 1.0371466 -2.4462867 0.30670273 -1.0945659 -0.19486822 -2.275371 1.9017124 0.15118754 2.1100204 -2.0295355 0.047366515 -0.23642637 1.7548376 0.7797351 -1.6403593 0.43773425 1.0320071 3.8594432 -0.9275469 -0.81419677 0.0968032 -0.3284446 1.4206668 0.0738255 1.5622898 1.2702078 0.40224913 0.32093024 0.24439222 0.7844161 -0.53637886 -0.828136 -0.79161686 -1.1151512 -0.50030094 -0.6305223 -0.53943324 -1.4366864 1.9367164 -0.3879065 -1.8708898 -2.4139996 -0.0068501905 0.37953556 0.10473555 -0.65102404 1.5659163 1.0719435 0.5662194 0.8791369 0.48754796 -1.3513193 -0.5159548 0.75964844 -2.3400521 3.1123157 2.4947064 0.7073095 1.2473365 2.7156966 0.18131839 -2.9453492 2.2309685 1.9039825 0.40878326 -0.32889053 1.1979702 3.2986436 0.85940313 -1.2665831 0.26296854 -1.9197696 0.5454166 2.8750217 -4.1810856 -0.8984392 1.537851 -0.85268086 0.9689516 -0.28659138 0.19877774 -3.023767 1.5392324 0.28263575 0.16491772 1.5336065 2.2125418 2.9130251 -1.4728973 -2.9734967 0.3226051 -0.89793426 -1.7891988 0.2499728 -0.9053601 4.065039 2.2023327 -2.5250316 0.8289324 0.7037096 3.1877995 0.11163678 1.3415899 -1.038025 -0.9610516 3.4297433 3.2322915 -2.139299 -3.016493 0.5602539 0.17006063 -2.1732814 1.121474 1.0435661 0.2739296 -1.3322589 1.2002442 0.6168423 1.3383132 0.9183557 2.885272 0.6334346 -1.2897518 1.0367168 -0.7396254 1.74385 0.74606836 0.19038232 0.6225518 -1.1574153 0.061352775 0.5503648 2.2195456 -0.4149081 -0.20712982 0.79687756 0.6392037 1.2432275 1.5606186 0.39502516 -1.3692379 0.5322199 -0.6213228 0.13784257 1.912602 -1.3501844 -0.47469294 2.1004694 0.5782907 -0.47506714 0.84236 -1.2785268 1.2162337 -4.3141603 0.5871653 -1.1344359 1.6336017 -1.3552512 1.1228795 1.7520995 1.7275056 -1.0672824 -1.9710327 1.2163329 0.6513212 1.7412481 -0.46179584 -1.2304645 -1.0212862 -0.13840245 1.111426 1.561264 -0.34742627 0.997409 -0.7776837 -0.22811884 -0.49200273 -1.4129734 0.14823094 1.5803101 0.5084075 -0.08588782 -0.22126837 -0.12595569 -0.5159235 0.4016513 -0.71913064 0.1839375 0.7468511 0.53987396 -0.42011845 -1.7056036 -1.0863885 0.92400956 0.628044 0.34833884 -0.05770126 1.6752617 -0.7381207 0.7663023 -1.4425355 0.4521421 0.67569405 2.47918 0.47601902 0.018562958 -0.86163855 1.1464498 -0.5155068 -1.6773101 -0.03534753 -0.8852059 1.9218568 2.4781876 0.7173604 0.6699599 -0.9965554 1.0352591 0.63858664 2.71168 0.48712924 2.8325827 -2.405185 0.025618896 -3.2198129 -1.0291307 -0.113051966 0.21138988 1.5482142	Ethyl (2R)-lactate is the (2R)-enantiomer of ethyl lactate. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (R)-lactic acid. It is an enantiomer of an ethyl (2S)-lactate.
91851561	-0.2520687 9.745864 3.3845656 0.8707953 1.3290076 -19.52699 2.8960075 1.4606056 11.404373 4.2845135 0.4232693 -5.9649262 -8.215974 8.208579 4.256306 -2.2265546 5.0726733 -6.077639 -23.132154 11.430931 -6.097314 -13.736958 -11.294633 -4.286475 -10.143203 2.8764443 1.1968362 5.6826487 0.9906807 -4.993272 0.9511929 0.03741247 3.6206968 8.021617 16.308716 0.16462639 -3.1740022 9.138667 1.4697137 -1.0459715 -11.214582 3.9279006 -2.7692127 -0.16299592 -4.7732506 1.2951092 0.7475959 4.665252 -1.2717117 16.148525 7.517293 -2.6027937 8.582611 1.6165594 14.132028 -0.31486872 -3.9672418 6.985854 -4.80371 -3.0952148 4.2889214 -7.4463367 2.071508 7.4055724 -4.807934 -0.10272164 2.671553 3.7774477 -0.009105176 -6.3578587 0.8956232 5.061664 -8.999901 5.2170334 1.8337499 -4.353579 -14.396463 10.666795 -1.32274 1.888093 -5.6693387 -6.920438 -4.4009113 1.4920682 2.2192268 -1.0345029 10.222778 2.551961 7.0444717 -3.6381774 -1.3738184 -1.382779 0.6187235 1.3545945 -1.669371 -3.8026946 9.951851 1.8684934 1.624478 -3.1428666 8.970759 1.1293944 -13.073317 -0.84288055 7.451553 2.571526 0.95817006 2.2059703 3.2313526 4.3458633 -7.0464034 4.355325 3.8651288 -1.8999534 13.133113 -7.949749 -4.1091967 2.6235113 9.509978 6.7307005 9.413334 2.537888 -14.106568 -2.670368 4.7064033 -16.445995 14.132644 7.9954457 -10.563285 8.085073 0.5926108 4.115983 -10.351215 13.57191 20.869268 3.5164344 7.7819157 -2.5584867 13.420128 12.064828 -5.954726 0.6110181 3.2917795 3.8441024 20.177237 -6.3790393 -7.220185 15.063756 -11.985569 3.1733675 10.382771 3.415678 -10.7639675 2.1511679 -1.0372461 7.0862284 17.099224 9.91365 17.139322 -4.6927195 -14.859704 1.6776912 -9.341468 -0.4211014 4.8609533 -3.4072328 26.238354 5.562827 -9.255646 -1.1169096 7.819654 10.652167 8.371397 -3.0467768 -2.9747806 1.1194844 12.119845 9.443849 -0.21968597 0.6371405 -9.716331 1.604424 -8.968169 -0.7736295 2.6108007 -3.0491173 5.052494 -8.334673 2.2587748 -2.3182843 6.0858245 6.0285144 2.9456584 4.6061616 0.34869838 8.134176 2.3092382 0.48498774 -0.8217452 0.96160084 -0.84238017 -1.9601076 6.6359034 11.072444 6.0024943 0.48224366 -2.5634327 0.6227591 1.2303799 9.005517 3.0711062 -1.3749902 -7.438462 -2.7866664 -4.772336 6.81293 -2.1386094 2.328705 6.770316 -5.9924965 -3.966215 -3.306841 0.021788195 9.001073 -3.2286825 -10.348432 -8.830266 1.8182145 4.284642 1.9909815 1.0748429 3.2184932 2.1724582 3.3044508 -3.7122362 -0.0054017305 11.048621 -1.4657073 -11.000516 -5.543327 -3.7252586 -1.9415362 -1.5780127 -1.027593 9.076563 1.7970259 -0.12749636 -6.719157 -0.82604533 -2.3868265 3.0135307 2.8968287 -5.687425 4.8896804 6.178379 8.641407 -1.0560621 -14.359764 -6.486771 3.902638 -7.0915985 -5.0098743 2.3648884 -0.12217819 2.6991346 -4.1172004 7.438664 2.4572163 6.7499504 -1.7140838 0.9469999 2.2498274 1.8134967 -2.711548 14.193451 14.163414 -1.2377641 -8.857033 5.462004 5.24541 3.2526712 -4.8363066 -0.693782 -0.62541413 8.068533 -9.352724 -3.9743934 -4.8558702 10.026381 2.450451 2.8987 -6.367837 14.383748 -1.479438 3.5814357 -11.394815 -3.0529037 -2.0976963 7.5743427 4.5895286	Maltose 6'-phosphate is a maltose phosphate having a single monophosphate group placed at position 6'. It is a conjugate acid of a maltose 6'-phosphate(2-).
175	0.21240269 0.31313568 0.13299125 -1.0860158 -1.518134 -1.6086732 0.10914621 0.47064802 0.04678905 0.77785003 1.0726738 -0.339299 -0.055495545 -0.5811733 -0.22418696 -1.2324351 -0.26660657 -0.5550504 -0.85585684 0.21490683 -0.82491004 -1.5684655 -1.078311 -0.98412997 -0.5158044 -0.30702782 0.8049132 1.0901835 -0.22024888 -1.2996768 -0.6569408 -1.3226027 0.14318436 0.68376386 0.7858717 0.7110979 -0.11137327 0.7096338 0.43053606 1.4416847 -0.3422148 0.6238555 0.33001527 -0.23589279 -0.4099132 0.6620255 0.20189352 0.12839034 -0.4794029 0.5631627 1.7347722 -0.46997675 0.7825291 1.4783107 1.24874 0.09697332 0.48184866 -0.5110198 -0.47437137 -0.16799004 0.67162824 -0.13251479 0.11511072 0.4334335 -1.1849365 0.8289082 1.156144 -0.11900103 0.393479 -0.20912316 0.99327976 0.62112933 -1.8150282 -0.65683925 -0.94019985 -0.67132986 -1.347529 -0.4957596 0.1966755 0.023675174 -0.8596747 -1.2847552 -0.89657164 0.22950628 0.7016076 -0.6049111 -0.37044194 0.6858737 -0.14949426 0.56468517 -0.43821132 0.4976022 -0.35719052 0.9382197 -0.813731 0.5249337 1.2155523 -0.3062569 -0.39196151 -0.8190291 0.8727417 -0.7692317 -0.73834765 -0.7068859 -1.0497694 -0.22343162 -0.6783576 -0.7668318 0.21591088 0.53783834 -0.39995387 -0.24923006 -0.78388786 0.016480938 0.76605403 -0.2630544 0.5402824 0.21434823 0.54040754 0.6768296 0.87294763 -0.47924387 0.1187899 -0.33725983 -0.0032265186 -0.8921472 1.4649062 1.2616498 0.15605073 0.4219032 0.70172536 0.3458958 -1.8202924 0.92608654 0.7829937 0.60280627 0.43814182 0.054531455 2.60268 0.841017 -0.19831869 -0.40056208 -0.75100297 0.9904848 1.4447318 -2.0680094 -0.11263094 0.8841111 0.06275833 0.11193517 -0.48779637 0.17414472 -1.4228177 -0.3159102 0.97978675 -0.36306554 1.1447132 0.2752875 1.0308219 -0.11899981 -1.9727632 0.43641767 -0.26317456 -1.1301568 -0.066517994 -1.5331801 1.0991908 1.1194566 -1.8197429 0.518339 0.6337471 1.2010461 0.37056524 0.67841494 -0.09754222 -0.6185745 1.2458217 1.9607369 0.46751627 -1.0910792 0.6724555 0.057227727 -1.2817984 0.59405553 -0.4121436 -0.31981567 -1.30566 0.83110774 0.257969 0.3490868 1.2671142 1.4981265 0.57775295 0.060687803 -0.8747287 0.08983606 1.0149957 0.3287042 0.039246295 -0.19509718 -1.3317963 -0.15392365 0.3170073 1.7705752 -0.55947906 -0.15084791 1.0469817 0.31521428 0.7237163 0.9472315 -0.44329268 -0.2756425 -0.2240792 -0.30868396 1.0546582 -0.09100701 -0.8477669 -0.7332704 0.4395494 0.665158 0.21837446 0.822265 -1.2837553 0.82460564 -1.1486875 0.018895587 0.34317443 0.49803606 -0.91160995 0.18948115 0.14357026 0.84661525 -0.9301715 -0.36400297 0.7466792 0.18485531 0.45926553 -0.7546015 -0.67072856 -0.25484204 1.0825027 0.511208 -0.3705995 -0.46390268 0.41560823 -0.62964773 0.410075 0.991429 -0.62355816 -0.2238176 0.94466764 0.28321484 -0.32586247 0.43976158 -0.32267356 -0.05911163 0.4736846 -0.4253323 0.4309259 -0.5003403 0.4441085 -0.93122023 0.04908993 -0.23964684 -0.5240114 0.6764409 -0.1346786 0.53993285 1.0850753 -0.64188415 -0.08398777 0.12288935 1.5322388 1.9663444 0.56892204 -0.29534897 0.6263224 -0.006749578 -0.39461416 0.201551 -1.2253296 0.4004038 -0.27807528 -0.5001174 0.679343 -0.68176025 0.3368196 -0.047257625 0.41362485 0.22344121 2.6499186 0.072160974 0.98579913 -0.8576545 -0.4111752 -1.7047288 -0.4592558 -0.059989244 1.4087596 0.34508923	Acetate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetic acid.
5625	-1.5848954 7.6314917 -4.891362 -6.5245676 0.9378076 -8.452476 -10.839101 4.9372644 -5.1003942 1.2265435 9.069372 -9.874771 -1.23985 10.647268 3.7887726 -3.4465308 3.8729165 0.62509525 -10.952628 8.082058 -11.490116 0.2223914 -4.715398 -9.721515 -1.7257651 -3.158802 0.5974876 11.235766 -6.8142176 -4.9683456 0.116078794 -1.2899853 1.8610917 9.3521185 2.3997977 6.838825 3.1250777 5.0405636 -0.7202821 -1.5196406 -2.6451602 1.1121863 0.8152757 -2.413328 -3.1806319 -2.303671 11.106609 -7.4424577 -0.5943907 5.312239 8.18528 0.5491374 4.4694915 2.738416 -3.3732584 -0.37965196 -2.8611498 -2.0811481 -8.440953 -2.6484642 2.9050763 -0.5235682 0.39919433 4.074416 -6.076268 3.6033926 -0.20663992 3.1118143 -0.17686523 3.0082629 0.7193545 2.372602 -5.222392 -1.9155452 -4.765303 -0.9760862 -5.6548767 10.773332 11.352192 13.344289 -1.137716 -5.8604302 0.32386112 6.33162 0.6439047 -6.2342844 -0.63489616 -0.14755616 13.126628 -5.6408777 -5.5238986 -7.2155275 -4.2470336 3.153089 -2.427139 6.4976053 -1.065266 -1.7911338 -8.103325 4.552628 -4.6846824 -6.5505257 -8.572956 -1.678172 3.6949177 -0.39306587 -1.313513 -6.705422 -1.7914957 6.087417 -7.464167 -5.201235 -4.316909 -2.3995545 10.599959 -6.4508123 2.7602723 5.096766 2.3638332 11.055351 3.2521558 -3.4292593 -7.8406873 -1.7402128 10.795652 -8.146344 14.494298 7.7560997 0.5881575 4.581553 8.226097 -1.7385768 -14.172803 8.585668 9.765058 2.0460067 -0.6075802 -6.2467937 5.178368 8.793764 -4.110849 -3.8601356 1.1878935 5.621605 11.11569 -6.420852 -6.246884 7.335714 -7.987249 0.7777755 9.087981 -4.4820952 -10.553546 0.75967115 -2.1125329 -3.8337262 3.7025104 -0.3267299 3.7308018 -8.763548 -2.9636009 -2.8722792 -12.273541 -3.7192514 4.257452 -9.522783 12.648718 5.7735066 -4.884477 -5.0597177 -2.5141823 -3.679268 8.777947 -2.9955552 4.331182 -3.0463095 3.7476463 4.083303 -7.173479 -0.71061164 9.540282 1.5941935 -3.0850034 1.8743365 7.27068 0.22160548 -5.2338605 6.3953123 -1.9015251 3.1961987 13.510469 -2.0265207 2.4885924 -2.848685 -6.17869 -4.0532618 2.952987 -1.9541757 -0.038109794 -1.4419639 4.639225 -10.203323 3.8373895 5.159495 -0.5053659 7.952475 3.4773467 -1.8181212 7.2658653 7.8246207 -1.4720755 6.7602158 1.3482635 6.209221 8.961569 2.739705 0.43768004 0.27262494 -7.485328 0.4723605 4.3952465 -12.390941 -11.367911 -7.2855334 -8.547312 -0.77292204 7.1869226 -5.0480213 2.127941 -1.6085408 -2.6722877 9.685767 1.0553533 -4.019805 1.1572303 2.9410386 -1.0061634 2.374065 2.7680984 -0.025302976 2.625119 -8.030477 -6.5966177 -1.5269222 -3.8883066 -2.1836402 6.7698817 1.3965933 -7.4427037 2.564948 7.6111007 7.101482 11.301569 -0.9947398 -10.417109 0.8765434 6.028155 -6.0138288 2.5299273 -8.124699 -0.90158576 -3.3633764 -6.641068 8.238727 -8.909734 -0.041315787 -4.144564 2.3294587 3.2415764 6.53477 2.369347 -3.0084393 1.896073 10.381705 15.962158 -9.342821 2.494839 2.8148031 -1.9078187 -2.6705384 -12.677887 -6.0453906 -6.0578775 10.000242 7.9988894 -4.9056053 3.966945 -1.4549332 5.7261634 -4.3156757 6.164232 -2.5354753 11.405684 -7.99339 0.6673372 -8.205492 -1.5099709 1.83178 0.3383565 3.2197046	Delavirdine is the amide resulting from the formal condensation of 5-[(methylsulfonyl)amino]-1H-indole-2-carboxylic acid and 4-amino group of 1-[3-(isopropylamino)pyridin-2-yl]piperazine, delavirdine is a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a N-acylpiperazine, a sulfonamide, an aminopyridine and an indolecarboxamide.
131708345	8.450853 20.31467 6.4791336 -8.159002 6.2144904 -24.99769 -4.629988 16.007448 4.7938275 13.272958 17.235275 -14.789907 -1.659276 7.095231 5.0138435 -10.861633 4.6763887 -1.4169421 -31.464643 12.371225 -22.75163 -19.223064 -18.01599 -16.820637 -17.208925 7.5563965 4.773817 16.73965 -8.674368 -15.997615 -1.0911554 -3.0354087 1.4747274 15.982405 19.152727 8.702599 3.4581008 18.429098 -0.8054794 6.5333834 -13.812318 -1.2403536 -3.652047 -8.094538 -17.227213 1.9367204 7.9182854 0.12797831 -4.032731 8.0216 22.649796 -0.83745384 13.2922535 10.704978 18.668335 -5.326918 4.1906204 -2.2130814 -9.264976 -11.61607 5.172325 -12.596067 10.199036 13.733447 -2.3664372 -0.16875613 8.358627 1.0125756 4.7008095 1.9366801 0.34601176 7.228517 -19.919632 7.1818895 -2.5386071 2.2318149 -18.36645 6.8695865 6.2684855 6.0173864 -9.099741 -10.949691 -1.4602417 7.748166 2.7605743 -3.4790974 13.451425 9.298398 16.82294 -8.070416 -3.4312131 -0.8417516 5.158038 3.0238233 -7.511058 2.0467942 14.816235 -1.5783352 5.26451 3.7721493 9.91072 9.158977 -10.796073 -2.2847435 -2.7341495 -3.5516982 -0.4259886 -1.225794 6.8802357 21.927801 -19.17781 -5.741543 -11.963844 -2.046671 15.666346 -0.27214044 -3.0192013 0.60601854 14.9198265 13.01027 19.785347 -2.164587 -25.70994 -1.1384406 11.4563675 -23.02949 28.567835 17.152033 -1.697943 19.86525 13.867316 0.41381165 -18.086805 18.659086 24.684292 1.933664 7.694528 -0.51927406 27.59497 14.372424 -1.3958849 -6.406149 3.5306592 17.103619 27.497421 -23.163025 -3.9728053 25.791065 -21.037628 3.2373605 14.212059 1.7513452 -23.258698 1.6339656 -4.694095 4.4525394 18.64909 20.586208 22.290112 -10.05513 -13.893153 3.0005243 -20.47058 -11.588302 9.213044 -12.148613 27.679707 11.230273 -19.00243 -0.5527264 6.795686 14.003794 10.527583 -6.9437838 0.78906584 -7.264915 24.772167 11.863577 -0.19423041 -8.582209 1.8494745 -0.44261876 -8.084888 -2.1121104 12.129345 0.6932637 -3.0539463 -2.596776 4.617509 0.7371983 14.32935 14.309657 1.8960261 -3.4568324 -7.362654 4.4226165 2.8654404 -3.10799 -3.2756991 -2.2604415 -9.175583 -10.409416 11.350577 17.615763 2.5688953 3.794795 2.828941 -1.9514122 13.856239 14.222301 2.951326 1.9260526 -0.23265597 3.8840914 -1.1106136 11.268362 -5.585792 6.6705427 13.395859 -0.6344638 -3.0445275 -7.8868847 -8.718845 7.947489 -18.249353 -11.012666 -4.3799915 0.41050914 0.08132584 -1.1732326 -1.2833946 13.517025 -5.8904777 -6.832179 3.0275233 1.5362593 18.504953 -4.9579663 -2.1630955 -4.7530923 7.660969 0.27884352 -0.3888504 -7.204249 13.909063 -1.1135322 3.0525143 -6.224445 -4.0013742 -0.46623883 14.1933155 7.7759275 5.6503806 0.68958193 -2.9118392 7.6199493 5.1880593 -19.327808 -4.406528 -3.2998254 -0.2022525 -7.97845 -2.9010766 -3.9074025 7.650905 -3.3409994 5.774295 3.6570754 11.281672 -6.871406 0.8446727 5.6660666 13.464702 -0.6119552 23.476627 4.901567 -0.4728114 -13.442648 1.1206017 3.3769953 2.5378406 -7.540568 -9.165394 1.2507931 15.261758 -8.578546 -0.61290073 -7.691471 8.340114 -4.4482565 18.032791 0.9947169 16.04101 -7.9149613 3.3706644 -18.383667 -3.7620373 8.890631 6.7402644 7.60978	2-hydroxyhexanoyl-CoA(4-) is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxyhexanoyl-CoA.
25201618	0.41766977 0.751977 1.7915891 -3.7816665 -1.2321014 -4.4244647 -0.41184908 1.6107635 -1.9079443 1.5943265 3.815636 -4.7425823 -0.5167624 -1.5233883 -1.9531515 -1.888905 -4.0631957 0.124353446 -1.5026995 0.4666097 -5.7354507 -3.29222 -3.7493694 -3.8314595 -0.58939666 2.681904 1.5646949 1.6411939 -0.54364145 -2.6335735 -0.22570984 -4.263492 -1.0324287 2.4573488 3.2991097 1.3944694 -0.7600966 1.4726273 0.34110433 3.6201532 -1.4035519 -4.758727 -0.8920002 -0.3894429 -2.6315022 1.5700535 0.56289923 1.0613602 -1.7225791 2.991576 4.716901 -0.33532786 1.8665214 1.6103916 1.7605722 -1.1658593 2.4566066 -0.91929626 -1.4387101 0.16131955 -0.13942784 -2.11704 1.7061296 2.6695178 -1.5497664 1.8713683 1.4348826 -0.4828359 0.9308595 -0.5244124 0.06569535 2.062047 -2.4420924 -0.9015168 -2.8332634 0.13085485 -2.303477 0.37600663 -0.447356 3.4866555 -2.4073606 -1.5769734 -0.23689401 1.8452549 1.4712614 -2.8436446 2.2767608 2.8021393 0.66032696 2.5010226 -0.40889144 1.0488245 -0.66442704 -0.17439835 -2.8017933 1.9842548 -0.42124766 0.41565847 -1.6530086 -0.1108991 1.1973748 1.1608393 -1.9162091 -1.8240442 -1.1942899 -0.844079 -0.5788323 -0.7565138 -0.6763382 1.5933067 -1.653319 -2.551929 -2.34724 1.2288412 2.504026 -0.97655725 1.1162043 0.3869074 3.1039414 1.6877772 3.4313524 0.18191066 -2.9233022 -0.51572514 -0.4632981 -2.9135416 3.6679502 4.827007 -0.31523654 -1.1848003 4.3319607 -0.32084116 -2.6874352 0.736452 0.5020287 0.09510353 0.54687786 -0.53355783 5.256795 -1.8904012 -1.1925234 -0.6461593 1.9727912 4.3743544 3.3790848 -3.3163397 1.3238513 2.130143 -0.9651961 0.9325787 -0.5518517 1.4268626 -4.5874124 -0.46780598 1.7427896 -0.40754104 2.7074244 1.8120843 1.3875076 0.6874512 -2.7709172 1.7508848 -0.11039305 -3.71637 0.55187565 -3.7627082 2.4107156 0.99455684 -3.2715225 2.5609808 -0.34760082 3.3595426 -0.3930475 -1.2244544 0.50822943 -1.9778494 4.1897473 2.2380583 -2.2504816 -6.5448866 3.7077339 1.2420131 -1.7237264 0.6736584 1.438458 -0.34277713 -2.2206044 1.0858644 2.335033 3.7193198 2.8777478 6.0934496 -1.241292 -1.9530854 -3.7119436 0.87575996 -0.45710257 1.5823143 1.7235019 0.63332367 -3.0202122 0.8914687 0.9868061 1.9670353 -0.059466384 -0.8660644 1.7171048 0.25864375 1.4955289 1.9872527 -0.6542008 -0.9611313 -1.2489455 -0.59960735 0.087914675 0.4897156 -2.4585216 -0.20842917 1.7280803 0.036439966 0.3409996 2.0742784 -0.9288882 0.4911942 -5.069775 -0.5647296 -1.5398026 -0.39017513 -3.3535333 3.8538601 -0.7114463 2.8655376 -2.4802003 -1.5771457 3.8939974 -1.4032218 2.5684578 -0.49161732 0.61715925 1.2368621 1.7437109 0.8584346 -0.4965921 -1.3316703 1.3066378 -1.7040265 -2.3785777 1.5276778 -3.7723947 1.8035688 2.787165 1.330028 0.5355019 2.8100092 -0.53760785 0.007912502 2.2411735 -4.4793577 2.1980166 0.42225197 1.0699561 -0.94294804 0.9354521 -0.526635 1.753241 2.272628 2.4103737 0.43799052 4.887328 -0.49551296 -1.4810526 -0.1293472 1.217583 2.0428867 4.4019113 -0.93610275 1.933242 0.53227276 -1.9536967 -2.3204765 -1.9094131 -0.10890818 -3.1374292 -0.16093908 4.0572166 0.08706047 -1.5889751 0.7796544 2.404576 0.21956444 5.3890824 1.9538502 1.8941057 -3.381518 -1.07827 -4.0477223 -0.88837516 0.10050796 2.9174185 1.1988313	2,5-diammoniohexanoate is the conjugate acid of 2,5-diaminohexanoic acid resulting from protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is an ammonium ion derivative and an amino-acid cation. It is a conjugate acid of a 2,5-diaminohexanoic acid.
101648047	3.7437232 10.401122 -0.07877688 -8.529739 -2.8192198 -11.373976 -5.420912 5.2408266 -10.336307 6.8383536 11.202212 -10.761465 5.1891246 1.8091991 0.8571471 -7.2419033 4.4249663 4.227125 -17.503307 6.85212 -4.9696236 -7.116065 -3.8399553 -12.511256 -6.176777 6.2908955 6.1647882 11.797513 -7.2586856 -10.537465 -2.3517272 -4.8868475 -1.217545 9.66646 13.41286 10.056883 -1.8945215 9.253176 1.5487502 8.5299835 -0.7931595 -5.830693 -0.2742988 0.26051825 -12.282134 5.1709123 -0.91458654 2.536651 -5.755946 3.916879 9.491026 6.4423327 4.613356 8.200845 2.4895504 -3.5998611 -0.85043186 1.336208 2.3778837 -6.8061523 -0.29231083 -11.115263 2.2459247 13.64196 -1.9149747 3.1598687 4.4615064 1.5330694 3.5078974 -6.910182 8.486978 3.4606268 -7.721038 0.62468797 -4.4605727 1.0678488 -6.9567595 6.6025615 2.3379588 6.7703476 -7.496611 -1.4730607 1.2332578 12.299074 3.3383255 -3.997567 -3.9299824 2.2496805 10.571189 -4.6298227 1.6995989 3.1338987 6.753148 1.8644655 -1.8335255 1.7788422 -1.3155892 -1.590861 -3.4029646 3.3881502 6.231935 2.2493083 -7.157923 -4.789958 -6.286864 3.98973 -4.229005 3.7675834 2.6203685 6.4392695 -4.7219005 -1.8570268 -13.127045 -5.3614736 -2.5394075 -0.9479494 -5.4782605 8.723007 6.115202 12.496394 10.706226 0.8210899 -0.42679197 0.8609156 7.014823 -15.858455 12.16551 13.560478 -5.566355 5.7072754 11.585415 -3.3685122 -5.7603736 4.1870904 10.273875 -6.7121744 0.00012759864 0.9672069 18.426634 2.872897 -2.7061946 1.0979623 5.470881 8.589922 13.72515 -18.503338 -6.904879 10.616306 -8.069973 -0.45316675 -0.2433783 -3.0131865 -12.138078 4.5570316 0.8509943 -0.069405645 2.951697 11.093872 15.054814 -3.0946043 -13.889897 7.3880935 -0.7759514 -7.117144 7.545026 -3.44618 10.059586 11.482692 -3.6661336 4.9284883 -2.3200836 9.671966 0.8536563 2.2755876 -3.078341 2.319878 18.973085 5.7523184 -9.119516 -9.633547 5.1928277 -1.3738346 -10.89829 0.66281563 9.24607 6.6726675 -7.507094 -2.6185997 5.0862865 7.7128153 8.209798 13.536104 2.6305742 -7.148657 1.5013996 6.810541 7.937479 4.445938 7.748273 -0.7545531 -2.7686162 1.946903 2.3027894 1.4738736 2.1343083 -5.8741336 2.93331 -5.0050693 7.024531 -1.7514939 0.42565906 4.868942 6.439436 -6.8903503 7.693033 -2.8441546 -4.014183 -6.1283183 9.865512 -3.0171242 -3.5797565 10.837016 -7.098408 6.3186345 -18.989672 4.689656 -8.9224205 1.7615293 -7.0580263 8.57881 3.9054952 5.069574 -3.3699834 -5.5675564 3.6692495 -1.6111616 7.772711 -3.8118262 -7.874809 -8.9217 -2.9189312 -2.16235 0.30608886 -4.5067616 1.2815895 2.4615362 -3.0152512 -2.2883258 -7.3815217 8.816919 11.258127 3.2603946 -1.4413946 3.8994486 1.2405027 -5.253187 12.748625 -4.4419913 -8.088378 -5.0749965 4.896219 -9.888148 -3.47528 -3.6872108 2.3303387 3.777419 12.711585 -2.4075212 10.766918 -4.8229527 -5.910202 -1.2637925 3.092016 4.9935226 3.5084434 12.022122 -2.066507 1.6547428 3.517863 -5.855455 -10.341353 6.056482 -2.14585 2.1004882 10.144415 4.916369 0.38348064 -0.40814298 10.3864355 6.4769573 11.982244 0.5770576 5.9246492 -3.4543042 0.7417939 -4.958606 1.6544033 2.6643395 7.443903 3.9948435	20-carboxyleukotriene E4 is a leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding carboxylic acid. It is a L-cysteine thioether, a leukotriene, a non-proteinogenic L-alpha-amino acid, a secondary alcohol and a tricarboxylic acid. It derives from a leukotriene E4. It is a conjugate acid of a 20-carboxyleukotriene E4(2-).
114627	-2.6157064 10.293314 0.53237736 -2.536317 0.9049242 -23.191006 -2.534428 0.69396406 9.232939 3.9002488 5.478635 -10.164641 -7.561928 17.447332 10.0948715 -0.44851035 10.206987 -5.485277 -29.534405 13.512847 -7.6742697 -17.928074 -8.332945 -8.475848 -6.52374 2.6910367 1.1829395 13.067681 -0.23739062 -5.467751 2.0958707 -1.6346495 6.716014 11.18495 14.970115 1.7210926 -2.728503 9.433329 0.27538025 -3.936593 -11.205069 4.8895254 -1.1120214 -5.5266924 0.5853287 -4.250901 6.654452 0.32871923 1.8595586 22.237295 10.441958 -2.5954921 10.850011 2.4704602 10.241954 4.195924 -10.375587 4.3166876 -5.4907665 -1.7768376 0.6089578 -6.99805 -3.6037536 6.1426635 -4.8195043 -3.036607 4.407341 6.812383 -2.5708938 -2.7977164 3.504219 3.0396628 -7.0374494 4.6106534 -0.0863778 -10.031956 -19.746658 18.689325 6.8838286 8.155395 -4.9623747 -9.40654 -3.2717125 1.457523 4.56265 -3.627174 5.3842816 -3.1485438 14.398475 -7.456172 -2.07449 -6.5213323 -2.15197 2.0660703 0.13825746 -1.6842791 7.48036 3.8355975 -3.6833377 -3.1280036 7.9171324 -9.989284 -17.696203 -1.3981488 14.229209 6.2615647 -2.2690208 -3.3314135 2.6693177 1.8188229 -9.505387 2.6425436 2.0629625 -2.7423842 19.109833 -12.267494 -2.17461 0.99455494 10.701153 11.910006 11.569476 2.9428368 -13.877409 -5.23527 12.706492 -22.610067 17.5133 9.944459 -15.068927 8.437132 0.944372 3.3350844 -16.56757 10.845133 27.445486 10.427671 3.4252598 -5.667573 13.136002 18.660475 -9.700919 -1.4851537 1.8595309 7.233585 24.463732 -10.090853 -8.648736 11.888285 -16.236319 3.5817547 15.172366 -0.026940431 -20.477457 5.4039097 -3.9395514 6.155752 20.014137 7.1586356 12.154938 -11.860731 -15.850638 2.7934954 -6.9461265 -3.4473798 10.457287 -4.047119 31.989532 9.814862 -10.213648 -6.6438494 4.310114 10.539615 11.509636 -4.2837067 -1.4519589 -0.6540121 10.517018 9.4495945 -4.8369107 4.950761 -5.7808704 -0.08651222 -17.66149 -4.1451845 3.703676 -6.0217247 -2.094422 -4.2205744 1.6961579 0.28654626 8.02146 3.1589012 3.44957 6.3032317 -6.1769934 4.597261 6.240842 -2.0054343 0.06303677 0.6302248 4.0215797 -9.371106 7.248488 14.000269 4.1928296 -0.24938068 -5.267489 -1.6196752 4.069852 7.473242 0.7362429 3.2857459 -6.3888206 -5.855396 -0.74539983 7.227804 -0.9803016 3.6555896 1.970663 -8.569366 1.8509089 -10.438714 -4.3257065 5.7678304 -7.851191 -10.790528 -2.2848377 -0.82994735 5.874882 -1.4893275 5.334027 9.135832 7.092068 -0.2721991 -6.918483 -0.37461653 5.9597635 0.4534805 -10.224649 -9.068858 -3.1758046 -8.72076 -7.5961113 -0.94878566 8.372886 0.25142717 3.3862324 -5.6269565 -2.866818 -2.3623986 4.868821 10.231368 -3.2548718 6.5603905 2.0534277 7.047594 3.3440845 -17.508636 -4.6150217 -0.552169 -7.97262 -8.844896 -3.2239158 2.3290186 -6.927547 -2.53134 5.728929 3.5522122 7.9743843 3.6659758 4.4206347 -3.2075613 0.3668566 10.360386 19.438124 8.495725 3.4480596 -0.40598705 6.876131 3.9761488 -10.128981 -9.848798 -3.7101967 6.8857317 12.939425 -12.752714 -3.730254 -5.020178 18.462622 4.8621845 1.3506958 -3.942127 20.8356 -1.9612496 4.680382 -16.012915 2.4374318 -7.3252954 7.6788464 7.484449	Neoeriocitrin is a flavanone glycoside that is eriodictyol substituted by a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a neohesperidoside, a disaccharide derivative, a trihydroxyflavanone, a flavanone glycoside and a member of 4'-hydroxyflavanones. It derives from an eriodictyol.
50899861	0.8853426 3.6279247 0.19571011 -6.135259 0.8095435 -7.074843 -4.318114 3.2737486 -4.420413 2.7036493 9.774285 -9.163767 3.661809 3.5129373 2.9614327 -1.7942629 1.4602991 1.3431721 -10.172696 3.080798 -4.7682104 -4.607289 1.4572926 -9.298382 -1.178297 1.2609013 2.065639 10.138519 -4.2922893 -4.7030067 0.5045732 -3.3133245 -0.07512212 4.524757 5.645633 4.39908 -0.08596953 6.1642323 0.024043111 2.5654588 -1.8164008 -2.4485848 -0.5712136 -5.6931915 -3.677094 -1.2882063 2.9819047 -0.86327493 0.9367213 6.0561905 6.8586903 1.7704206 1.7890558 3.3240488 0.6012176 -2.3124857 -2.166025 -1.3170941 -0.18273287 -1.9537609 -3.041457 -4.7658033 0.47629857 6.7717705 0.8450813 1.44243 1.062541 -0.08819767 1.6851162 -0.3838619 2.1342754 -0.050355703 -4.8376403 2.7222445 -3.4548569 -2.452845 -5.720128 7.8676014 4.9844832 5.9745274 -2.3343422 -1.988697 -0.88554555 3.1451957 1.4155798 -2.3039985 -1.0068539 -0.71279335 10.1444645 -4.338939 0.1683463 -1.5529014 2.4284825 0.61675525 0.7239526 0.12633607 1.8286095 -0.5111719 -2.4508522 2.8688607 3.5909605 -1.6475871 -5.366692 -1.0632668 -1.7832999 3.210079 -0.32327834 -2.738889 1.6011662 2.7314138 -3.769601 -0.85758406 -6.315682 -2.105753 4.3844075 -1.7333083 -0.07020551 3.3194132 3.0977764 6.9873533 6.618753 0.46190375 -3.3708081 -1.6882707 4.9279327 -9.830578 6.4669642 8.083442 -2.317781 2.8328996 5.627371 -2.956881 -7.592668 1.4704006 6.4584823 2.1311522 -0.09253189 -1.4465227 8.210561 3.9017093 -3.4927073 0.7980698 -1.359175 2.9881957 8.835346 -11.718664 -3.1732316 4.5911527 -5.0744977 0.9010928 3.8817778 -1.8971868 -9.888194 3.8461344 -2.2256603 1.8254757 3.5540755 4.5636473 5.953902 -4.880664 -5.35223 1.3117586 -1.3268213 -5.2654686 6.8482404 -0.86671674 8.028617 7.2243333 -3.4940908 0.20398432 0.96538204 7.121439 1.791758 1.4897133 -0.7890036 -1.4509089 7.59611 2.262785 -7.7451987 -4.523942 3.538304 -1.4907864 -7.5653706 -1.17702 4.5110908 0.6879693 -5.088265 1.3686237 0.29483262 4.2208505 4.2792616 6.093658 0.5979477 -0.6282626 -1.9740059 0.7577228 5.3018494 1.0918119 2.239923 0.84326935 -1.3640964 -3.3929038 2.8034022 3.3936381 -0.2946743 -3.445286 0.744357 -2.4521937 3.795297 0.6906915 -3.0316696 1.7253376 2.7333593 -4.314111 1.6521862 0.32022363 -2.8985848 -0.3230749 3.2027075 -2.9015133 -0.15317795 0.43480805 -6.6995444 1.8920631 -9.941527 1.9061873 -0.5816796 0.34835798 -2.4338326 1.2691754 3.790176 6.631855 -1.3908664 -4.026453 -0.9809891 -0.63708794 2.9477377 -0.4163846 -3.3053825 -1.8063565 -0.9087003 -1.835418 0.81872916 -1.0958956 2.4337623 1.2345519 -0.15893467 -0.99020725 -3.6246052 3.4932742 3.402912 3.4863167 -0.003253024 1.4853765 -1.1136756 -1.7197222 3.904542 -4.78516 -1.7814941 -3.4018905 1.2474117 -4.8226027 -4.3147674 -0.97616315 -0.84988976 2.2526114 2.2451205 -1.2877072 3.5927653 0.6298318 -0.096085176 -4.7238317 0.4784976 6.0208116 3.4190748 2.747048 1.157588 2.4710257 4.2741375 -1.7188449 -7.30406 -1.72471 -3.2049735 3.3440242 5.427269 0.3240652 2.7723713 -1.8567333 4.5909104 3.2867403 3.3217762 2.0698452 4.951131 -2.2169263 1.5718473 -7.3557863 2.6487622 -1.2672718 2.4387882 3.9352367	(S)-1'-methyloctyl caffeate is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with nonan-2-ol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has a role as an antileishmanial agent and a plant metabolite. It derives from a 2-nonanol.
90659788	-2.9303796 30.37298 13.941242 -20.462688 -3.1483562 -60.02047 -2.0027056 7.987473 14.369143 17.535934 16.07365 -26.22291 -19.695171 5.217596 7.5216465 -9.837072 12.640651 -10.525055 -75.70946 30.373642 -26.906492 -51.79232 -30.284403 -38.318924 -23.908537 21.705221 14.497465 33.450104 -7.885778 -29.17556 11.7335 -22.413239 1.408801 36.122906 52.664528 16.39138 -23.08856 51.916695 -3.183802 14.629365 -31.772085 -2.7913399 0.8272939 -3.4359112 -27.736174 -0.8648458 -8.075611 26.972664 -12.115556 62.73749 35.94667 0.40928558 35.80559 18.791557 42.837254 -8.294799 -1.5881097 31.478561 -7.3698945 -14.655045 13.246994 -40.90766 10.07814 45.59611 -8.067074 -1.1899253 18.178646 5.3387938 5.3263955 -20.704058 1.1034691 9.466272 -39.71915 17.319149 -5.6230145 -11.964441 -42.856945 37.33318 4.413083 13.411962 -41.105907 -24.049147 -10.7723255 23.736557 22.350891 -13.995824 27.018362 14.58584 47.51186 -15.033797 3.5903387 8.74897 8.063181 10.84492 -3.6972415 -1.7479068 23.357248 4.8095975 1.5050247 3.1671975 37.631145 4.1761427 -45.09594 -9.17166 7.082947 15.039428 -9.070605 9.950699 8.209676 34.44926 -28.178568 18.952084 -10.390552 -7.756877 42.181828 -26.279453 -18.101273 25.236929 38.061043 38.44762 39.13757 18.228252 -41.75507 -9.614413 30.515276 -71.53258 52.25077 47.828457 -28.491234 32.711613 20.846252 5.398642 -48.233627 50.56611 68.128456 -0.47794074 15.434854 -3.1591492 74.53388 31.73338 -31.3036 -1.0237168 9.5423975 25.224953 74.42731 -57.544014 -28.365202 61.559273 -42.91471 5.7047048 19.021606 14.001144 -41.532097 17.664705 -2.4387152 19.176928 58.22857 48.001266 76.421074 -14.390535 -64.694214 1.6605091 -34.658985 -16.152985 25.533384 -5.5152493 80.684235 33.421555 -39.831573 15.594244 24.899914 44.606632 21.379662 -7.440207 -16.521519 0.83754367 70.78364 51.349155 -35.116585 -33.41964 -22.934591 4.1498346 -38.06877 11.926845 19.40629 5.3901362 0.056744777 -14.357124 24.416555 17.250671 26.30382 38.7018 4.43349 8.895065 4.722111 22.503366 15.402691 17.06762 18.765665 6.54842 -10.443386 -0.6450571 21.542133 39.721127 18.810877 -17.834421 2.0239124 -2.1032338 2.042691 19.526138 4.217889 -8.311159 -7.7608204 -23.846586 -6.5646844 20.708221 -22.062346 -6.8233767 31.953812 -17.849794 -8.314668 14.418463 -14.557204 36.76133 -51.95846 -16.396774 -33.58068 17.188076 -8.10914 33.908745 1.5337865 11.573584 -6.8508873 -7.971785 3.1509686 -0.24455193 42.577812 1.6793854 -48.704636 -21.376616 -4.142493 -6.399392 5.0397916 -13.246366 30.258186 8.592674 3.3938153 -20.833122 -18.216345 12.13024 26.177914 8.098049 -15.914584 21.31126 15.935227 9.680195 15.947172 -45.876957 -26.068756 1.5482318 -12.149685 -29.55377 4.509681 -10.754111 15.671034 -10.207038 21.622458 3.5038297 44.150135 -18.910618 -4.2779236 -3.3780346 -1.1597261 8.830076 41.94571 56.377678 -15.225546 -23.237707 28.51385 8.748359 -11.790505 -1.4564481 3.082892 0.5626067 43.695656 -13.755157 -14.565383 -5.5973034 43.182163 16.386707 35.77735 -18.817776 61.384125 -11.115225 12.488975 -58.842255 -0.41613218 -11.352609 32.5017 22.741028	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/20:0) is a sialopentaosylceramide consisting of alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/20:0). It has a role as a mouse metabolite. It derives from an icosanoic acid.
5460066	2.5246434 1.7661489 2.5104222 -4.218577 -2.80071 -6.5864453 -1.0899918 2.9066446 -1.9003662 2.8812404 5.3123417 -2.963695 2.2928507 -3.0441656 -0.91280127 -3.2150426 1.7885698 0.27964926 -4.2392325 2.632619 -3.0641067 -6.3822594 -2.1693354 -6.840832 -2.1842763 2.6263382 4.4847555 6.4235306 -2.3622816 -5.3332067 -3.4991467 -4.794735 0.14293426 3.0463352 3.810973 3.4709935 0.79129124 5.4582357 1.0260293 6.8022356 -2.0183277 -0.7839961 0.70843464 -0.74425644 -2.9735029 2.3094442 -0.3112381 -1.2316833 -2.8738933 0.9509704 5.729397 1.0914915 1.5993794 3.7938366 2.5276926 0.1482831 0.19367467 -0.4873797 0.0025108755 -0.19686833 0.72811675 -1.1506147 -0.5935925 1.759359 -1.7887365 1.5282996 2.244161 1.4467604 3.9684684 -2.0353885 4.173561 2.690843 -4.6523395 -0.90585715 -3.4835286 -1.9095086 -6.234098 0.82142687 1.500318 3.343814 -3.087613 -5.2547016 -1.9278736 2.3758578 2.7749672 -1.6248558 -4.5621004 2.528478 0.85483366 -0.41544387 -0.6496836 2.2718515 1.2655879 3.3550086 -2.3691273 0.14048536 1.6673299 -2.8656323 -2.5396285 -0.3361944 2.7797418 -1.7208378 -3.1113994 -3.0558069 -3.83377 -0.24952145 -1.5636785 -3.7262154 1.5601423 3.267453 -1.2500906 -0.891913 -6.176638 -0.94991064 2.8168712 0.1469402 0.44494903 2.552198 1.3396853 3.7302592 5.230779 -2.8163886 0.08269289 -3.3891118 1.3940248 -5.4035773 5.3012915 5.0456357 -1.2718594 2.171977 3.0341163 -2.8381648 -5.1276855 3.7049487 3.5247636 1.1110418 1.0464349 -1.3638115 8.451369 2.5784504 0.8928625 -0.049965806 -1.0213422 4.4132433 4.2846756 -7.6739354 -1.289154 3.3654962 0.7293161 0.060414538 -0.45700783 0.89975935 -2.9632864 -1.7549595 0.52819467 0.56633914 2.7600603 1.811888 5.0914054 -2.1080832 -7.255947 2.9128463 0.9137302 -3.7975366 1.9965162 -4.439792 3.1866364 4.635756 -4.517187 1.7572728 -0.5368521 4.400216 1.8749267 2.0855885 -0.0680294 -0.0800028 4.9018607 3.8395443 -0.54295135 -4.0430355 4.7374654 -1.6940609 -5.481265 0.7048306 1.5829217 -0.30622876 -5.298602 1.6585218 -0.551187 2.8616889 4.914428 5.2031837 2.1230726 0.024369523 -2.7271557 1.9394127 5.5123177 1.3933072 1.0017972 -1.312522 -5.6943903 -0.56755215 1.781242 3.3610687 -1.2328703 -2.7457738 2.6716287 0.45831734 2.2842352 1.4486266 -1.404714 -0.36587808 2.187991 -2.7127428 4.073804 -1.1741527 -3.7085497 -5.2897325 1.9885536 1.1443838 0.69217706 5.8613124 -5.1800976 3.4947405 -5.267767 2.2164948 -0.370555 2.4994667 -2.9647934 0.63211167 1.202233 2.4120536 -3.3424997 -2.5474749 0.7446345 -1.2105473 3.4874823 -3.3724663 -3.7086184 -1.1223453 2.0744963 0.26282224 -2.2223463 -1.3132906 1.9677447 -1.5312426 -0.6457415 2.2124104 -2.3790586 0.7609968 5.085463 2.4010286 -2.1541 0.3707407 -1.3325661 -1.1141484 4.7330203 -1.8984699 0.26736817 -4.0581813 2.0620632 -5.2009263 0.25710917 -1.7787492 -0.98809505 2.650731 2.050754 0.19719613 2.1861067 -3.3039615 -1.8490218 0.6074162 5.466547 5.8205075 0.15328266 1.8378716 0.20908806 -0.80492437 -2.3675623 -0.750079 -4.509782 3.041575 -0.70933855 -1.9578053 0.69095266 0.7239939 2.7501528 -1.5082601 1.6910862 -0.1806595 6.466474 0.81908196 0.6374219 -1.5654116 -0.39940286 -3.092309 1.1537857 -0.1373411 4.0083456 3.6250916	4-maleylacetoacetate is an oxo dicarboxylate. It has a role as a human metabolite. It derives from an oct-2-enedioate. It is a conjugate base of a 4-maleylacetoacetic acid.
72193667	-6.5888586 11.161936 3.7185922 -2.2626708 0.2697281 -30.924713 -4.6144714 0.51572883 14.6753845 5.349036 6.6917467 -15.733557 -12.504613 23.967758 14.0212965 -2.689122 12.712562 -9.217145 -41.58947 18.738201 -9.980568 -21.627676 -9.996501 -11.178322 -9.367241 3.2009056 -0.44997644 15.026328 0.0050810203 -8.012858 3.5180438 -2.3104048 9.289814 14.208996 21.677223 3.2303538 -4.9856496 12.8023615 4.14216 -3.0312188 -14.392107 5.0312333 -5.4536886 -6.973952 1.0856972 -3.6745417 7.605817 1.8539603 2.716575 31.276066 14.00678 -4.7257333 14.176457 3.6652164 16.287338 3.5225718 -11.658228 5.597661 -8.03117 -3.1370723 -0.040511996 -11.399753 -2.9538999 7.922369 -5.8792367 -2.76518 5.4508753 8.58811 -2.7816322 -5.233212 4.2200394 3.0548735 -10.5656595 6.9069376 -1.7686793 -11.417286 -26.200422 25.687786 7.027406 10.233141 -8.842346 -13.400053 -4.921351 2.831232 6.8880396 -2.8923023 8.865808 -1.1709952 18.309158 -9.344723 -2.9856346 -8.471334 -1.2394301 1.0821414 2.079221 -4.343239 10.758285 5.6838293 -2.7169414 -4.3750854 9.756041 -10.031456 -22.459394 -1.9383255 17.41049 7.8257723 -0.122582644 -2.570389 4.918505 2.3677478 -13.303124 6.455205 3.5164886 -3.6401174 25.352804 -15.391078 -4.4320927 3.3977268 15.323119 15.316446 16.482098 4.1341033 -18.184183 -7.108968 13.8159895 -29.417988 22.882402 13.928839 -21.971352 10.6186 1.3659444 6.128614 -20.686235 17.65299 35.962513 11.998894 5.205279 -7.939558 18.99387 24.179283 -13.316584 -3.180171 2.743033 9.248172 34.96364 -12.359646 -10.575265 17.591848 -21.146912 3.293005 20.30356 0.9412334 -26.274052 7.040925 -6.015847 10.272173 26.74004 10.665412 20.578966 -14.489896 -22.98715 3.214677 -9.989976 -4.146253 17.609867 -6.248711 43.045574 13.7254305 -12.980958 -5.089982 9.21005 15.671164 14.986481 -6.000755 -0.88754666 1.0244974 16.768463 14.102468 -7.027763 3.2357304 -8.962659 -0.13367298 -20.490047 -4.3059735 4.752585 -8.31306 -1.5288135 -5.7917876 3.51672 0.105761275 11.473046 4.4046226 2.9724631 8.666788 -6.4973884 7.7806015 4.5148854 -1.8101203 0.39338654 0.106883645 4.8875394 -8.686797 8.39204 18.191668 5.370581 -1.3878801 -6.1391325 -1.2294638 4.4624825 11.625023 -0.12621392 3.803504 -9.290023 -4.7787657 -2.462971 10.907651 -1.7705376 7.771622 3.6765099 -11.846869 0.03589034 -12.726825 -5.145658 7.9933076 -9.635131 -14.0985985 -2.4492404 -1.962499 8.362796 -2.1553648 5.608315 12.518107 6.431504 0.6659172 -8.359061 -0.124179035 10.8612 1.083545 -15.568393 -9.344375 -4.54807 -10.902842 -8.334024 -1.7877862 12.662817 1.7285157 5.5880747 -8.548207 -5.3739505 -1.8537979 4.6342196 10.233967 -2.3819573 8.155598 4.969416 9.77198 2.745785 -23.097446 -6.3416495 -2.0587997 -10.191353 -11.041374 -1.8062061 5.4276752 -6.339333 -3.92521 6.2235417 5.332847 10.603295 5.3758726 5.504141 -3.760081 0.23080958 11.412622 27.611181 14.530704 4.3211603 -1.7209475 10.479528 5.2391753 -8.961203 -11.432023 -4.4177995 7.0644836 16.97489 -14.338818 -3.9517581 -6.507068 21.95814 6.2292285 2.7185977 -5.2033334 27.668137 -4.5200615 7.9159327 -19.422943 -0.13691437 -7.7085786 10.787662 9.105809	7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]isoscoparin is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has a role as a metabolite. It is a C-glycosyl compound, a monomethoxyflavone, a dihydroxyflavone, a glycosyloxyflavone and a disaccharide derivative. It derives from an isoscoparin.
54675786	0.6954091 5.0434847 0.0006928034 -3.27755 -1.7798281 -8.655681 -4.3709564 1.8592409 -4.2963285 3.74835 6.917957 -4.4016623 4.0561123 2.6085427 4.008385 -2.7939596 3.982985 0.5216623 -9.299775 4.858985 -1.7333194 -4.1333942 -0.014278024 -7.04181 -2.4459314 -0.8808783 2.9069498 7.8905544 -2.5933657 -5.079545 -2.5197983 -1.06236 1.2085891 3.4627678 3.8761017 4.6877003 2.022311 2.4664004 2.1537447 2.7849667 -2.166331 2.5418327 1.0112618 -2.7039027 -1.8158493 0.2989221 2.8585873 -1.9215786 -1.3483815 1.3124042 6.666238 1.6048824 0.8072919 2.987443 0.06975101 0.58831304 -3.3692431 -0.74570143 -0.9239259 -1.2456427 0.20916483 -1.3773289 -1.1150885 3.2043712 -2.8035703 2.796384 1.4474341 0.13721868 1.7672416 -0.1157272 4.733317 2.8831942 -4.8907843 0.46464902 -3.2831292 -2.6396773 -7.025135 4.993608 3.6355941 5.9245586 -1.1703882 -3.1558022 -0.49659407 2.8304071 0.6316006 -3.097696 -3.6768186 -1.3728968 4.9910293 -0.5308438 -0.17339963 -3.3310196 1.9519091 3.307334 0.17426851 0.38179356 0.88540375 -2.4817939 -5.416484 -0.6724287 1.9732416 -3.431062 -5.084129 -3.1466198 0.4408527 1.8126758 -2.3111763 -2.8541222 1.8733628 1.0085089 -0.5566102 -2.323548 -5.652545 -2.8210163 3.1738765 -2.6159453 0.2655551 4.033221 1.311459 5.2457633 2.8945043 -1.5478535 0.03844312 -1.7364128 4.6120863 -6.614645 5.1636586 5.5236945 -2.6789982 1.9008923 2.4288075 -0.13325213 -7.230778 2.223 6.1829357 2.4022982 -2.0039783 -3.4913607 6.314574 4.120148 -1.3523331 0.2107462 -0.28797868 3.7954175 8.6088085 -9.68933 -2.699126 1.9378369 -2.5806286 0.8171828 2.8596673 -2.898578 -8.105011 2.3952045 1.6829298 0.9455693 3.2193923 1.7433931 4.209511 -4.49346 -5.7441945 2.315094 0.20881271 -2.4963844 3.566198 -2.286861 9.00383 6.566379 -3.560795 -2.0267136 -0.48736256 3.7230167 3.5176516 1.6511378 1.0134597 -0.66348916 6.178296 2.5418284 -4.310738 -1.082484 5.5070214 -2.5393429 -8.155496 -1.1100068 2.345836 0.5234538 -7.132158 0.97795594 -1.4602474 0.7709974 5.177372 2.1641948 3.1211364 -2.1634111 -1.9097352 2.0518138 7.343018 -0.86574847 1.4363844 0.0952452 -0.6878339 -3.1344676 1.5643808 3.2590332 -1.1828519 -2.1388028 2.4437184 -2.2352753 5.3400936 1.5057777 -0.35123616 4.402775 2.1430957 -1.4648786 6.056417 -0.7284049 -2.538601 -1.4136348 3.2822092 -1.186447 1.4045044 0.7648815 -5.8928328 1.0196314 -6.4823127 1.4634023 1.1475271 2.1379387 0.0855857 0.49958342 2.8848782 6.4717236 -0.16171643 -1.8123605 -1.643842 -0.9528765 -1.2554697 -1.9784198 -3.9273384 -3.8638027 -0.8360665 -1.0890484 -2.0805135 -0.9659179 0.037280988 -1.3496113 -1.0452863 -0.28882933 -3.8629458 2.5038362 3.0012932 4.3592253 0.63005215 0.43921024 -2.203358 -1.4094436 3.2444894 -2.9802027 -0.13756672 -3.5521066 -0.24665606 -5.164855 -3.646094 -0.76320034 -4.2280073 1.1362312 2.879928 1.4081405 1.759743 0.45648262 -0.33074236 -1.0602148 2.247594 6.430968 3.0519197 -0.0747772 0.20234191 2.9945772 0.40344056 -0.82160246 -6.944745 0.052125253 -2.428651 1.9411225 1.829514 -0.99777675 3.74968 -0.5591256 3.5900183 1.9159248 4.159227 0.33970988 2.692036 -1.0418772 0.2767032 -2.5870764 0.5764867 -0.123170435 4.5619698 3.3931165	2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid is a 6-oxo monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate.
5748568	0.70257413 8.525415 -8.485187 -2.5049145 2.4417422 -7.90163 -11.470386 5.5022726 -4.598108 8.753725 7.871654 -11.261061 1.3635507 11.36965 7.7078 -4.0977035 3.9349103 -0.4993251 -13.761617 3.8012652 -4.4312077 -5.0601196 -2.347566 -3.5631967 3.3489406 1.1220806 -2.7671435 8.707346 -1.5419345 -10.015872 -0.608686 -1.4595151 3.7047124 6.293286 0.25509277 5.917242 1.3175123 3.9690354 0.827374 -1.6395997 -2.0913184 4.7352457 4.0861473 -7.5831475 -1.9727648 -2.4215872 8.284029 -5.8200994 -2.49866 5.0944247 7.7331333 -2.3624606 5.4446983 3.4411352 -1.2261941 -1.5774709 -4.202367 -9.124003 -4.88131 -1.428662 4.7498093 -1.6783462 -1.0675588 -2.6954002 -3.6188571 1.8144085 0.3524168 4.374103 -4.0647893 3.134652 2.570682 1.0059698 -5.3201528 -0.5341839 -1.8610301 -2.368655 -4.4631763 4.5481524 9.865491 9.116393 4.330961 -5.10527 0.86246014 2.1116693 -1.8860652 -2.1154008 2.523249 -2.0577736 6.9425035 -3.0412152 -2.473504 -5.0214195 0.49171883 0.016421229 1.597553 2.5151176 1.5867813 -1.2339764 -8.2579155 -1.4830503 -5.7622657 -6.6515155 -6.7103987 -0.4481033 6.3766866 0.10241722 2.729068 -7.0733323 2.4842968 1.6026913 -6.260714 -2.3277466 -5.2467265 -3.007357 9.043223 -1.5766203 7.941806 0.7709641 -0.8214231 7.2579637 3.5096679 -4.6324544 -4.470149 -1.6369504 7.7062774 -6.3012743 7.135776 5.1168346 -0.26461324 5.364343 8.511688 2.8705778 -7.6658487 0.92973787 5.3785915 2.8753035 -2.3946877 -2.3784332 1.4086133 7.795799 -1.8112007 -2.2706666 -0.44910184 2.0245402 9.657774 -5.3777714 -2.4484684 2.1236022 -8.603781 1.5628462 9.73217 -7.4931917 -13.164255 1.3895988 -3.630223 -1.269803 5.231571 0.8974697 -0.29183993 -7.627605 1.6030748 -2.7463877 -4.8847027 -3.020753 9.405149 -3.8600795 9.1893425 5.4480066 -5.100731 -4.3138046 -0.29080006 -2.2214808 7.6541004 0.011269741 4.9677544 -3.7692819 5.0120673 0.61679244 -3.488573 1.1453203 8.675781 1.4230378 -5.6018257 -7.008816 4.660692 0.7709751 -11.012785 4.4417267 -0.57751155 1.3608457 9.703132 -2.4131148 -2.262876 -0.37371528 -8.162884 -2.9261022 3.330051 -0.5942161 0.15921287 -1.6221182 -0.71829796 -14.010247 -0.3385222 2.479638 1.0142244 3.5546277 2.3541229 -5.777827 8.696335 3.2264175 -4.289777 13.726072 4.142211 2.5202045 5.1895986 1.6920125 -2.286147 6.824641 -1.4726758 -6.642248 3.44232 -13.471851 -9.0008745 -3.1893003 -7.5519094 -0.23356935 8.026519 -5.400732 4.409745 -5.1490574 4.4272447 14.378839 1.7386174 -5.436452 -2.3132734 2.6744957 -1.345621 -0.45534596 3.55128 -4.5588937 0.38179398 -5.0489373 -4.6329417 3.2405257 -6.6515503 -5.3361244 7.060755 0.6509733 -4.73601 2.5429459 2.498387 8.018597 5.425697 1.7609961 -3.0184212 2.2108788 3.295559 -1.989689 0.77449536 -9.711639 -0.6429877 -2.3541849 -7.1687474 5.57965 -7.815693 -0.9738275 -0.96865225 1.1441675 -1.7934813 6.9341006 0.82220304 0.33342937 0.32905814 6.3895125 9.37681 -8.6329975 5.912096 8.332978 2.4505947 0.1209788 -6.1272035 -8.473795 -1.4920281 8.843887 4.495937 -5.315433 3.0940704 1.7922369 2.7969604 -1.1696284 -0.32213664 2.2589178 6.269682 -3.2233694 0.77988297 -5.5572925 4.7763653 2.1478539 -1.7993938 5.386319	Magenta II free base is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-amino-3-methylphenyl groups. The hydrochloride salt is the histological dye 'magenta II'. It has a role as a histological dye and a fluorochrome. It is an imine and a substituted aniline. It is a conjugate base of a magenta II(1+).
21310440	-2.0567489 4.5240364 -1.4862508 -3.0595312 0.49876857 -14.350857 -5.3776336 3.1889224 3.7866518 2.2392302 6.880208 -9.874356 -3.4597914 14.762901 8.593518 0.52766156 7.865415 -2.697656 -19.09129 8.592749 -5.93674 -11.23442 -3.6355867 -7.666483 -0.78761995 -0.39645937 -0.97563034 9.78832 -1.6663008 -2.8462489 1.0589566 -1.0313827 6.2004805 5.792684 6.772471 3.4152093 -0.55536443 4.412484 0.8829249 -2.597327 -5.7452974 2.7941678 -0.4988366 -5.970154 2.1796174 -2.0317636 8.863116 -2.1985576 0.8485034 14.008865 8.209457 -1.1881174 4.8914557 4.380977 1.8486804 2.959473 -7.225359 -1.108275 -4.0612373 -1.1214017 -1.8797997 -5.111907 -1.9434896 2.8367603 -2.3942282 -1.4774959 1.9398398 3.388782 -2.38551 1.4419901 3.2464638 -0.0466305 -2.85288 2.8695574 -1.570909 -7.1424546 -11.680033 15.278122 8.729048 7.4054303 -1.6505269 -7.6673026 -0.7422111 0.35349822 1.8456049 -2.0390038 2.3769395 -2.3749099 12.416821 -6.1589837 -1.1516616 -8.887724 -1.4406633 -0.004363182 0.4625195 -0.74384314 3.693383 0.35892606 -5.9194098 -0.9398224 2.0945542 -8.208609 -11.42999 -2.8936574 10.67215 3.5943868 -1.126876 -3.9955277 3.1499085 -0.40537128 -7.4645286 -0.054939732 -0.6800014 -0.72556245 13.8423815 -8.362025 -0.26705134 -0.12038573 7.1227956 9.941382 6.8507357 1.4755985 -9.200294 -5.2467327 10.387838 -12.528385 8.208022 8.985477 -9.874983 3.681348 1.7973633 3.0321157 -11.703795 3.8891325 17.049719 7.4515915 0.53353024 -6.0618696 7.1393943 12.091304 -4.5678334 -2.119452 -0.83350253 7.2543325 16.523026 -7.767304 -3.2528129 5.3988876 -9.700289 0.5164694 11.836671 -2.5512257 -16.076296 3.307615 -5.016225 4.724573 11.690008 3.5313816 5.1637526 -10.454409 -7.774892 0.024796635 -4.0934653 -4.271468 10.687905 -3.3090453 19.662664 6.6717687 -4.555751 -5.6771445 2.8989773 5.810915 9.43129 -3.8521192 0.8721314 -0.61854345 7.7297063 2.9677236 -5.794628 4.0480266 0.97317255 -1.7958266 -13.167992 -3.0747814 4.3476567 -2.5549307 -3.4465365 -0.053523287 -0.39326 0.65179807 8.650196 0.0010321066 1.5751617 2.7142997 -7.5416136 1.527795 4.749605 -0.9589039 -1.9336538 -2.4703457 1.8164585 -9.104975 4.085487 6.9006596 1.181873 -0.71644986 -2.0439572 -2.3285594 4.5782423 4.317757 -1.2840631 5.047204 -2.5848901 -0.67743456 2.7674005 4.742236 -0.7944244 3.83454 -1.4042107 -6.859263 1.212237 -10.019358 -6.597638 -0.09487794 -6.5099664 -4.580427 5.710291 -1.9780095 3.5244436 -5.381269 4.480243 9.442507 4.1928787 -0.6214143 -5.774251 -0.809845 0.6577429 1.8919504 -3.905672 -4.725644 -0.73389107 -7.403745 -6.0688295 0.58457303 5.4547195 -1.3865786 4.303976 -2.0207448 -4.081135 0.64355993 1.968327 7.2831435 0.85892016 2.5644338 -2.349445 2.0402315 4.0159073 -11.043296 -0.34240472 -5.5596604 -3.6602578 -6.444025 -4.5512652 5.2611814 -8.093056 -2.1988738 1.0429356 1.1393784 3.4486399 5.922353 5.1699433 -2.5104876 -1.0980227 11.600431 15.161372 2.9510667 4.9154906 2.6126287 3.163823 0.6879835 -8.13825 -9.172138 -4.4041424 7.2587442 7.354476 -8.739028 0.9328516 -2.0615804 11.222957 3.5096917 1.1577723 -1.6981338 13.64307 -2.416181 3.2945302 -9.854434 2.5906935 -4.6727796 4.31649 4.785738	Kaempferol 3-O-beta-D-xyloside is a glycosyloxyflavone that is apigenin substituted kaempferol in which the hydroxyl hydrogen at position 3 is replaced by a beta-D-xylosyl residue It has a role as a metabolite. It is a monosaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It derives from a kaempferol. It is a conjugate acid of a kaempferol 3-O-beta-D-xyloside(1-).
5281077	1.7105815 1.3016326 -0.120865606 0.15705761 -3.3241026 0.15155074 -2.230129 -0.8337718 -2.5406609 3.6450715 3.3406522 -0.17116946 3.4034138 0.50548404 0.42915305 -0.9719413 3.702723 0.93287927 -4.978829 1.5871263 -1.0034323 -0.121430695 0.07346314 -3.271833 -3.3987803 0.6573681 -0.03527288 5.182401 -1.2709694 -3.0442598 -1.584293 -1.0438719 0.64934474 3.9631026 3.6595364 1.0266367 1.7586366 1.731127 1.2743895 0.64857596 -0.7601822 -2.2881331 1.4238945 -1.5748492 -2.206817 -0.4754967 1.6920002 -1.8183081 -1.9048134 -0.4875418 2.5583735 0.68447447 2.7091153 1.2857606 0.70632327 1.9786386 -0.72725815 -0.31802374 -0.21576561 -1.8124206 0.20965073 -2.9029863 0.39845192 5.3099723 1.0408605 0.77372366 1.2305183 -0.813499 1.598511 -1.1384921 0.54771 2.7200608 -2.0741816 0.6783926 -1.1213706 1.3258997 -0.9086268 2.070953 1.2884474 1.3914441 0.16108194 1.4891776 1.0772735 4.1781325 -0.5032634 -1.9601824 0.75069 0.37861148 4.2136326 -0.36371624 0.28813925 -1.5853784 0.9891603 0.0024870932 -0.91560507 2.0360324 0.2207888 -0.065660134 0.05016597 1.4984852 2.8590314 0.7456105 -0.5086426 -0.4617547 -1.7985032 1.1673676 -0.01744454 1.5960164 0.15716971 3.944346 -1.4533217 -0.96870136 -2.6078408 -3.2402174 -1.3349994 1.7092434 -1.7113887 1.7707639 0.75038636 1.4177881 1.4231068 -1.7952081 0.64969707 0.019638523 0.6614981 -3.0678475 2.1667361 2.8631835 0.45417157 2.9424734 1.8695028 -3.5473952 -2.525082 1.1627641 1.1727362 -0.20440008 1.0851666 0.44862342 2.3107798 -0.85642946 -0.8154974 1.630112 2.2641006 0.7079115 1.8257538 -4.5391846 -3.1131277 2.90311 -1.5205446 0.14937094 -1.3658198 -2.307683 -1.4325669 1.9685091 0.47230148 0.39761373 -1.2803676 2.805337 0.8253847 0.88934886 -0.41968814 1.4970461 -1.0257981 -0.6843059 -0.8665587 -0.57753944 2.9870992 3.398868 -1.4278069 0.02006662 -0.6356355 2.9777625 0.41013467 0.09867564 1.0905377 -1.4756148 3.3941793 -0.3015398 -1.6870421 -0.37634778 1.2685823 0.03973703 -0.70550513 -0.6821285 1.2115359 1.1939119 -2.9596257 0.88008237 -0.14695695 1.1806073 2.5681438 2.7185526 0.22288838 -1.4008403 2.6406126 1.9148288 2.5876048 -1.1399993 1.9898174 0.5004934 1.0293794 -0.14188759 1.4720249 -0.30168208 0.14862241 -0.50513107 -0.5263339 -2.3040652 1.0385113 -0.81241685 -0.34882963 2.4248173 2.4066107 -1.2140901 3.0460205 0.61830443 -1.1892096 0.80470157 2.258421 2.2375274 1.7317421 -0.840119 -0.52395 -0.06790183 -4.0569153 0.46129477 -1.2419391 -1.1390402 0.3591175 1.3083415 2.0668123 2.8030665 1.5226225 -0.36250886 0.7758467 0.35347465 1.2128698 0.2644055 -1.9914238 -1.5404464 0.1969647 -0.9149517 1.1487261 -0.13483886 -1.7465788 0.9880245 0.5994045 -0.7184466 -3.2057512 0.36805174 0.73332626 1.7665211 2.3893747 1.4507761 -0.15482865 -1.0810808 1.4667046 -0.2042101 -1.1581365 -1.1146419 0.33698437 1.8920257 -1.6741233 -2.3620923 0.56977314 -1.1372379 2.5020578 -1.2423846 2.2085726 -0.14883578 -1.3231424 -1.653785 0.65307516 2.4017339 2.3677046 -0.70896137 -0.9978868 3.1925836 -0.088464335 -2.0312495 -3.2005656 -0.24068409 -3.6232376 1.169783 1.3735536 1.6410235 -1.3690382 -1.489083 0.83263814 2.4671514 2.249126 1.9999083 2.109179 -1.7628534 1.4001808 -0.7099219 0.4566524 3.6583934 1.4211575 0.056967936	Ethchlorvynol is propargyl alcohol in which the methylene hydrogens are substituted by ethyl and 2-chlorovinyl groups. A hypnotic and sedative, it is used for treatment of insomnia in some cases where an intolerance or allergy to more commonly used drugs exists. It has a role as a sedative. It is a tertiary alcohol, an organochlorine compound, an enyne and a terminal acetylenic compound.
151194	-3.71069 7.746722 -4.149374 -4.965928 4.505209 -6.8599167 -12.835221 4.771793 -6.0160146 3.189108 7.0294867 -7.053558 2.197109 9.0637 5.039044 -2.3741534 1.3335209 2.5034873 -11.042633 4.881574 -7.9504495 -0.20888732 -0.6539522 -8.180233 -0.113765575 -0.3244067 -1.780118 7.751294 -3.6839044 -5.151275 -1.7145988 -0.31712645 5.7396755 3.9879627 -1.183448 6.2562647 4.8998003 2.2971563 1.9655378 -1.1493185 -2.821351 2.0063486 3.1876223 -2.9007552 -4.135746 -4.872405 11.040575 -6.530069 -2.0901563 3.3739262 6.921125 1.1563046 6.4806914 4.2230415 -2.7536855 -1.5162017 -3.7612782 -5.3331485 -7.671405 0.41371897 -0.76166993 0.66299975 -0.37662357 2.5074983 -2.4092324 2.5367444 -2.3962023 0.064508975 -3.0248017 4.450255 -0.57172924 3.117926 -2.3122528 0.8069239 -3.6132174 1.8551958 -4.1743183 6.5829234 8.286785 9.212748 3.5938387 -3.7258584 3.9671378 -0.52200925 -4.494232 0.24862611 2.948593 -2.1148987 9.40159 -2.8645818 -3.9490693 -9.8546295 -0.20992392 0.9741235 2.0505743 1.236332 -1.9069015 -0.1157652 -9.18721 0.62080556 -4.1421313 -3.0987608 -6.9959407 -4.9269266 4.598352 1.4020357 1.6810315 -4.817606 1.3861872 3.1674013 -4.748414 -6.374073 -7.041899 -5.758283 7.7635217 -6.75801 5.9382114 4.093529 1.8584366 8.36909 2.1674006 -4.1264896 -8.902628 -1.6080207 12.1033125 -6.4196386 7.8168507 6.7798014 1.4334275 1.1390164 7.6069646 0.594996 -9.190555 3.2078726 9.31479 3.673283 -4.296521 -9.27472 1.7106267 6.133913 -1.0100548 -0.15870793 1.6969604 5.6476665 10.213387 -9.507025 -2.765365 2.5206707 -11.136886 1.905522 13.439642 -6.2695217 -13.530105 1.5742229 -1.7277342 -2.8687239 3.9759674 -0.4450547 0.5864286 -10.328181 0.51411533 -1.0023552 -7.753914 -3.242757 6.578767 -5.4488564 13.620329 3.6790829 -2.2045825 -4.2358527 -2.1292198 -5.829852 10.053518 -2.6832483 6.3133726 -6.1115484 3.9200215 -3.622772 -7.437209 0.45472187 10.365535 -1.264727 -4.0826397 -2.5286195 7.4995785 1.3620809 -8.308075 4.2013836 -3.9286451 -0.98184234 14.766478 -4.094051 -2.6665716 -4.7025943 -5.800801 -3.0999877 1.2807478 -1.3937875 -0.36848933 -3.6090071 3.7429366 -14.272118 2.0625362 2.5109062 -0.5020329 5.01292 0.07535431 -1.762361 10.883796 3.6049519 -3.038441 12.399711 6.191107 6.0673404 7.250037 4.2164307 -4.1843004 4.3870234 -4.17996 -2.8704548 4.574146 -16.727816 -9.839927 -4.7628827 -8.8106 1.9202994 11.861311 -8.185205 3.5802116 -4.691964 -1.1585741 11.149557 4.5215774 -4.3278875 -2.6506705 3.2885606 -1.7799492 1.5224248 3.8564253 1.6530199 1.3148199 -8.799256 -5.1013002 0.5681829 -1.3170927 -2.8192024 8.168808 0.8717975 -6.6616955 2.5490527 2.6991775 6.393927 7.7345557 -3.2420635 -7.8652973 -0.15602642 6.6579776 -6.5060453 0.2966028 -9.489979 -1.1786114 -1.7094036 -8.007921 7.898595 -9.305725 -1.272911 -4.8469653 2.1245153 1.4248239 7.5388765 2.6077785 -1.563567 3.463775 10.8657875 15.985983 -8.629917 5.3535132 7.176999 -0.23819289 -0.08821802 -8.504976 -11.410311 -4.779063 9.670107 4.4662085 -2.5104513 6.7088127 -2.7271986 4.5389476 -3.8220563 3.7710032 4.2250295 6.238523 -3.5953748 4.4350715 -2.4506423 3.0886843 3.781955 -0.4728803 2.8865426	Vatalanib is a member of the class of phthalazines that is phthalazine in which the hydrogens at positions 1 and 4have been replaced by a p-chlorophenylamino group and a pyridin-4-ylmethyl group, respectively. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an angiogenesis inhibitor and a vascular endothelial growth factor receptor antagonist. It is a member of phthalazines, a member of pyridines, a member of monochlorobenzenes and a secondary amino compound.
541551	0.025527928 3.264628 -2.7358155 -2.1536918 4.7411585 -3.8373883 -5.2360096 3.271896 -4.8509197 5.211918 2.5663645 -6.8180094 0.4801303 -3.496983 -1.6285824 -2.5666935 0.4984141 -0.79952663 -8.107873 1.0812619 -2.9350073 -1.1626099 -3.0503066 -6.423497 -0.23537 3.8639877 0.034405135 4.0143137 -4.0075927 -4.2997894 -0.3355766 -0.719695 -0.29995888 3.8240595 1.835294 0.5504227 -5.055023 5.234041 0.26656416 4.062899 -3.3679469 -2.7605271 -2.3213477 0.641333 -6.624685 -1.1580868 -1.5023086 0.2585586 -2.4545953 3.541612 0.53582776 1.3987826 1.3260646 2.2055357 1.3966728 -2.5146375 1.0703578 -0.7538798 -1.3294343 -4.0155897 0.7081506 -2.1680882 4.0495987 3.0146043 0.6833988 0.7319941 1.9271168 2.0599408 -1.7291789 1.2725726 2.3361282 1.332136 -5.1208453 1.5650486 -1.2799976 -1.3570781 -0.6834674 1.1773689 2.2333984 4.7630744 -4.549603 -3.0221627 -5.0501866 5.574092 0.93788457 -1.0595896 0.6871695 2.0756793 6.543526 -1.7849867 -0.8957278 3.0965986 -1.1272986 1.4954062 -1.5855708 -1.4732713 -0.8528534 -2.9962802 1.767374 4.945299 2.6088033 3.3220742 -2.8602066 0.10018652 0.10151142 -0.11689945 3.1241455 0.35266063 1.1647185 4.544475 -4.0545034 1.9478672 -4.2803454 0.2802683 3.7788267 -2.8454938 1.5553986 0.103460565 0.16519195 4.903359 3.2668128 0.09006238 -4.1179686 0.5120498 -0.3270032 -4.7313743 4.0467176 4.877889 2.0674748 3.8565402 6.973392 -3.2832854 0.096274376 4.0838656 1.7593346 -3.4738648 -0.8297882 1.272226 7.2479186 1.2099535 -1.8386405 -1.5617361 2.2717 2.9874997 5.413383 -5.6481185 -4.082712 7.8788934 -7.550268 1.0468198 3.4322503 1.0706108 0.9916482 1.0892915 -2.405803 1.5027351 5.633328 4.9212484 6.039687 -1.3465863 -4.6345463 -1.1254779 -3.108264 -3.5185812 5.406124 -1.6118907 5.075253 3.222566 -1.6396563 0.33363113 -1.2829517 2.2120302 0.6038195 -0.4196991 0.7382185 -2.207219 6.3257985 3.1141376 -7.6415796 -8.598811 2.591018 -0.9090589 -2.4996328 -2.1286666 5.2428436 3.6517434 0.15799624 -2.3855016 3.8031912 3.676662 6.1112013 5.4528565 -1.1170195 0.21936196 -4.976069 2.8203063 0.8424879 2.8915644 3.4001148 -1.0499537 -4.169906 -4.9926047 1.6496639 3.0978377 0.2297982 -2.8434596 0.5533114 2.3546133 1.1425844 1.5034084 -2.2690952 2.0067997 2.352327 -4.2827234 1.4075879 1.4235374 -3.1588733 -1.3386567 2.4169636 -0.11559375 -0.0077841394 0.17595957 -1.6189697 3.1093767 -7.9543033 0.9470167 -3.2392433 -2.472148 -3.7472367 2.8112617 -3.0880167 0.23095532 -4.7046714 -1.1731753 0.33661318 3.9229922 4.9928885 -0.2630905 1.4379463 -0.08925077 1.4020334 0.29016894 1.1810068 0.91887337 1.0813316 -1.0011724 3.056083 -1.3741348 0.82026505 4.4664016 5.064841 -1.1445634 -1.2335848 3.1109433 -0.36093158 1.328775 2.5126436 -6.6551886 -1.1026125 -2.2612073 2.56547 -4.012794 -1.1989664 -2.5378914 3.8557167 -0.20891206 2.1773818 2.477108 3.9569223 -0.78515357 -5.0620747 0.8100062 2.9557369 0.5043336 1.06177 2.139753 -1.1163914 -1.4488134 1.8543962 0.18300878 -1.2063382 -4.8922243 -1.2854722 -3.098378 5.6956577 -1.2952082 1.9226215 0.5634981 1.0843813 -1.1654519 4.622972 -1.4793878 1.8044109 0.56006867 2.0065253 -4.628983 2.7115967 1.7127793 2.045404 3.6247969	N(1)-aminoaminopropylagmatine is a guanidine that consists of agmatine having a 3-aminopropyl group attached to the N-1 position. It derives from an agmatine. It is a conjugate base of a N(1)-aminopropylagmatine(3+).
146170888	8.200526 15.905559 6.4665647 -13.094161 1.3469386 -11.6802635 -9.823595 8.82734 -12.619656 12.331299 21.711477 -12.247857 7.1049867 -1.9326625 0.23709169 -8.911637 4.653198 13.948047 -21.745638 1.8852925 -7.494959 -4.7137957 -0.5204757 -21.226332 -9.98665 11.8974085 1.531737 22.002165 -12.532648 -12.7367935 0.4358079 -11.827608 -6.9140143 10.1358385 23.292082 12.716269 -3.8919604 24.328535 -2.0653796 10.705339 -1.2857624 -18.644764 -4.42169 -8.09478 -19.866638 3.99751 -0.19605991 5.6937246 -5.145641 9.760875 19.761078 8.406633 15.375986 11.402918 9.4758415 -15.345341 -0.39813444 -1.6355844 -2.4775634 -8.502368 -0.43272552 -20.19579 0.80446696 25.519316 8.563877 3.0876966 3.0617917 -4.2025676 13.08042 -11.045018 3.969595 -1.2880211 -11.6442995 8.196706 -4.357725 5.732686 -8.460655 16.129276 6.8956633 6.1395535 -11.161093 -1.4443245 2.7251613 16.524769 3.0724468 -1.0079424 5.4772243 6.277269 24.824038 -14.910612 4.6210213 9.457872 15.273874 -4.9020915 -5.50517 -2.3597822 5.339157 -0.8187365 10.380128 10.199606 11.200704 7.93507 -11.238276 -2.9561338 -18.828543 8.8854265 3.1029515 -2.2816615 9.2971115 18.76485 -10.920934 3.851675 -21.207163 -4.8555646 2.632952 4.936735 -11.690471 9.017694 14.388867 17.01809 28.582417 2.8119347 -5.152226 -0.18076108 15.058175 -38.250732 20.535664 27.203302 -2.614769 20.944714 22.532166 -14.182478 -9.774774 9.3371105 17.862219 -6.023688 9.04396 3.808269 26.999521 7.1107306 -9.38772 0.35005784 2.3537164 9.844221 21.864052 -31.940105 -5.950814 24.677456 -19.077915 0.8959023 3.4916391 0.88851786 -19.541616 2.8139024 -6.7709203 7.0273952 8.127032 22.099285 31.95481 -5.5611353 -23.894636 8.509341 -9.614201 -13.117482 18.703909 -0.52620244 10.067355 20.05327 -13.479398 15.189526 8.695429 18.135695 -1.9472568 3.4927807 -3.3891196 -0.26136094 28.545717 8.531029 -16.677881 -18.919188 1.647254 5.535598 -9.187093 0.64022017 14.017337 7.0000105 -4.6650915 -0.28737494 10.419923 15.007693 4.0535507 28.195911 -1.1583654 -2.517246 0.3933326 6.251708 8.682864 11.119934 9.21063 5.655483 -11.555925 0.39664158 7.535689 5.9332767 6.905834 -10.215694 1.4418635 -3.6712098 3.8603423 2.1134107 -10.671063 0.360844 11.220583 -19.443296 1.4842403 -4.352199 -4.585085 -8.079197 19.929056 -6.752332 -8.1830015 16.84462 -12.825869 9.697045 -35.53492 6.0974903 -14.272608 -1.7960039 -11.168547 11.673694 6.774982 6.4539127 -6.655373 -12.102227 5.489858 1.1457071 25.847473 -4.3708363 -13.272014 -5.448157 -1.330924 -2.138243 5.9930468 -7.464082 4.8709836 7.088705 -0.96830094 -0.9571148 -7.468274 22.156147 15.055992 0.25255468 -0.7587079 1.8411433 7.1635423 -7.6642013 15.734946 -14.74827 -14.138765 -9.269463 8.583128 -10.20677 -3.2476838 -10.09651 12.529397 0.7380563 6.150105 -8.774544 16.826233 -7.1249638 -10.666781 -3.9017377 3.8158567 2.2971642 3.186283 26.919521 -4.387142 -7.4480963 15.326943 -7.2313447 -8.911184 3.64605 -10.9965105 -1.1146674 18.34079 11.613747 4.03829 -10.354946 13.635715 12.349232 14.700386 4.7673006 12.378478 -3.7990978 11.424082 -8.636557 5.018846 1.7802926 4.651275 8.269515	1-(10Z-heptadecenoyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 37:5 zwitterion in which the acyl groups at positions 1 and 2 are specified as 10Z-heptadecenoyl and arachidonoyl respectively. It is a phosphatidylethanolamine 37:5 zwitterion and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.
9547096	6.060417 12.880046 3.5361247 -13.716551 4.608066 -13.7157135 -4.694199 13.616111 -8.394703 6.1007276 12.907305 -17.059721 2.8237617 -7.200417 -4.7424808 -8.430875 -2.5558524 11.521899 -21.770094 1.2905928 -12.838054 -8.386463 -0.7035081 -25.210802 -6.9406834 14.081284 -0.27228498 16.100409 -13.19585 -12.5829115 1.9286784 -9.209146 -1.7808253 12.683834 14.600636 11.508298 -9.972814 28.727861 -3.1174097 13.934564 -7.327151 -14.329547 -3.429569 -8.262814 -22.474035 -0.5013889 -4.44979 7.3983507 -2.4893873 12.822077 17.033937 7.534345 10.294333 11.878859 12.430353 -14.481397 3.1470516 -3.5472815 -1.6292102 -7.6504216 -4.455206 -22.49362 5.393478 27.4438 8.716626 2.912913 0.69047403 -2.6918259 9.661103 -0.8478532 -0.31777206 -0.6687782 -12.745463 12.833322 -5.2466335 1.0193368 -5.4893346 12.726855 2.552229 6.219758 -14.544812 -5.1724806 -0.06102486 13.412767 4.5964074 -1.3842751 9.011502 9.787099 25.00432 -12.644257 4.2066736 11.759558 11.220162 -0.9874574 -0.5021961 -1.1248372 7.805974 -3.3625705 12.121223 14.365309 13.56466 10.783202 -10.780072 -2.4622183 -19.400238 7.414736 4.7454805 0.9555369 5.8760667 19.456615 -8.949433 8.502616 -17.159386 -2.0937448 4.2558594 -0.13497168 -3.3804085 6.8063765 13.433018 17.378899 22.612244 7.021016 -18.856207 -2.329377 8.898452 -29.546062 18.252584 23.596523 3.8862233 13.755217 23.87509 -11.707305 -10.065506 11.644193 18.282858 -4.2300525 9.432892 7.522619 29.535147 0.63327575 -12.876276 1.4340239 -0.8701365 10.195973 26.391861 -31.865997 -10.165839 25.564775 -17.863853 4.4556494 9.776759 1.1261758 -15.687698 5.031839 -11.061325 10.039856 16.109661 24.431154 31.092207 -3.0435083 -22.020895 3.4166565 -14.700617 -15.231404 14.960328 -1.1277386 18.1386 19.002628 -12.13141 14.099828 10.518646 18.614302 -1.3044902 1.1168191 -6.0469613 -3.1131186 32.363922 11.402022 -23.796131 -26.65211 3.3757143 1.4701056 -11.579738 2.8687632 16.125801 10.715559 -3.0148232 1.0472363 11.615133 16.612907 6.629159 27.56031 -2.876584 -3.17332 -2.4986598 2.6905246 3.3827093 13.874768 7.801454 1.9364508 -18.837055 -3.3799863 8.393081 9.528864 4.928774 -13.206624 3.1145122 1.3081158 1.5549948 5.2241855 -8.06815 -2.6418798 9.399021 -16.659761 0.03145066 0.24836607 -14.950017 -1.9727764 22.717155 -5.8139443 -8.789008 11.067882 -12.502101 11.404691 -38.18987 3.195897 -12.238449 1.9982679 -14.172949 14.73634 1.8048539 8.088122 -13.559305 -11.432402 1.7990959 2.2956803 25.72458 0.13379279 -9.733196 1.2070979 -0.33245105 -4.9604053 7.0204496 -6.0406194 7.955026 3.8016386 4.1881747 -6.083802 -6.836732 14.361286 12.729989 -1.4380084 -2.9599893 2.157252 2.3398693 -3.5996368 11.737867 -19.256456 -12.149817 -6.8439465 3.4004714 -12.826951 0.3283222 -9.740054 14.415115 -2.3076613 2.087126 -12.196451 15.433494 -8.763641 -11.013204 -5.7124753 6.0020976 3.30618 6.14409 24.143867 -9.764439 -13.745672 13.819652 -7.3040323 -8.7284 -5.159613 -7.6767144 -4.73729 18.796173 5.450065 5.2873416 -3.8661473 12.993859 8.275703 19.91865 2.1641216 14.1444235 -2.5755818 8.1960945 -16.154379 8.680274 -0.6279033 10.094137 12.725946	1,2-distearoyl-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl group at both positions 1 and 2 is stearoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
72551468	10.8852005 28.915657 6.4983263 -14.558698 6.122641 -30.478065 -10.498686 17.258024 -7.787541 21.913252 31.570034 -22.270931 5.6344385 9.420434 7.9756937 -12.303726 12.166058 9.435501 -47.001656 16.076305 -20.150892 -17.955555 -16.821417 -30.330309 -22.891945 16.169601 6.4671063 32.943768 -14.060131 -20.197567 1.1398971 -6.7878065 -1.0794495 20.914015 36.9311 17.469273 1.6945179 33.11209 -0.60850763 10.602936 -9.193209 -14.11133 -8.429947 -9.709471 -30.033117 2.998315 5.3030157 2.9697745 -5.907043 15.911449 31.323053 7.5148435 21.466713 18.575384 21.866714 -15.10368 -0.14145494 0.75988984 -6.3672805 -18.746758 3.6430292 -25.044294 9.179784 33.924744 1.9336529 0.44907883 6.402031 1.5223534 11.601517 -9.786683 5.2235637 2.5694826 -25.35476 13.628007 -2.0059984 7.8097115 -20.75274 21.011673 11.207644 9.112062 -14.959399 -7.448729 3.1277406 23.904264 5.0094986 -2.911606 10.625835 5.324387 31.57224 -22.881342 -0.3343609 4.2254896 19.851164 -1.0783806 -8.612908 -3.867218 13.044202 -1.6760503 9.893922 12.08292 16.944864 12.434929 -18.84435 -2.0110533 -12.519865 7.1244397 2.6738605 2.1396346 14.80775 32.408985 -23.905788 0.99302256 -26.814497 -9.751163 13.184368 -0.94629383 -13.682697 12.495459 22.741583 27.109919 37.04739 0.6161395 -21.964258 1.0203898 23.915699 -48.062077 39.938046 32.957672 -9.729656 34.440205 27.022768 -12.24466 -22.917034 22.812056 37.211033 -6.3910384 14.928688 0.9510611 41.716866 20.537027 -6.696154 -4.2625604 9.3463335 22.056473 39.16714 -43.81054 -13.67378 41.003 -35.28763 1.6948249 15.900007 -2.65588 -34.988605 7.8617287 -13.204238 9.236392 19.31414 33.028225 43.811207 -15.643498 -27.164898 8.86248 -25.125418 -17.00261 22.881968 -7.147642 32.092197 27.367962 -19.288523 6.272678 7.6193933 21.966314 10.214415 -1.9588754 0.51380825 -3.7618217 40.64688 11.981175 -14.603273 -12.876019 1.5478836 1.4123815 -12.071699 -2.3780992 25.80204 5.8493395 -6.5869255 -6.944298 9.320783 9.108327 17.03981 26.375647 3.127788 -6.9032774 -0.88965774 15.756179 9.77761 2.7095056 6.973856 2.6494865 -9.612876 -7.9438443 15.746938 15.001355 7.8282504 -7.090041 3.539384 -10.375329 14.507936 8.12058 -2.4401817 7.8729978 12.189118 -11.014509 5.625909 6.7027783 -5.9141316 -0.04892385 21.296188 -8.151229 -9.408063 4.783457 -16.678158 12.932386 -40.180847 -2.4000247 -17.272459 -1.9267684 -5.5963387 7.9174757 4.922553 14.849556 -9.568817 -12.289786 1.5768979 1.9422429 32.1392 -7.1895237 -14.155287 -11.290856 1.6267897 -3.8324778 2.0807705 -8.901795 11.39855 6.814614 -0.3583632 -9.791664 -9.547165 17.248873 25.172266 8.810403 3.594927 4.0485897 3.0716708 0.4087635 16.94117 -26.521387 -18.707485 -11.068282 1.7071922 -15.7763815 -9.968819 -8.701669 10.40104 -2.2906241 17.51239 -4.8234196 20.71762 -9.86133 -8.836974 1.1440831 11.606042 0.59734046 16.782719 25.291576 -5.9870296 -11.679352 12.954547 -5.5663433 -8.1877575 0.9377085 -13.800088 2.3255692 22.178246 2.0059063 2.2574267 -11.718779 18.210342 6.698549 19.773338 -1.5864465 20.494497 -5.6710668 9.092856 -18.758633 3.7051182 9.170516 8.056011 10.085869	(2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-).
193475	0.5275424 5.022524 -1.1744283 -1.9521372 -0.29721418 -6.2866144 1.1161487 4.0314183 -0.10670461 1.4971889 2.4751287 -5.0262594 -0.33066928 -0.2333288 -1.644577 -2.003262 0.8648443 0.2827359 -7.1236506 4.3937984 -3.8873098 -4.8037577 -3.749918 -3.0242076 -2.9907677 1.4918888 0.33545154 2.1677516 -2.4858108 -3.4828792 -0.9127326 -0.7393665 1.954037 3.7037017 3.6448772 2.6023715 -0.60771674 4.001788 0.5178393 2.9597049 -2.7977698 1.5394938 -1.6648369 -2.0083582 -6.2757683 1.2312541 0.30569044 1.1043279 -2.2064307 1.8125701 4.057164 0.25888565 0.8752339 2.6196394 4.0286984 -0.40388215 0.013979614 -0.5814269 -1.7283947 -2.557429 -0.31341657 -3.8413641 3.881145 5.8309026 -2.7201376 2.9612963 1.2668754 1.042316 1.9652965 1.489796 1.2699924 3.7176423 -5.5169353 1.4800322 -1.025635 -0.65182775 -4.0185127 2.026609 0.21972427 3.1018593 -2.7213855 -2.835282 -1.2612427 1.6024225 0.8120583 -1.6772459 1.994514 2.9430666 3.7815719 -1.0340856 -0.94565725 0.28928593 0.92753047 1.9096141 -1.5963212 0.82542074 3.7326667 -2.032398 0.37331772 -0.04498461 3.5721362 2.0014 -3.7290094 -2.647856 -2.4186585 -1.4418044 -0.4671647 -0.5656716 0.90507704 3.3232179 -2.4809952 -1.7698771 -2.8314488 0.693046 1.0597345 -0.28939733 1.1109179 0.8672694 2.0244455 2.8223877 2.4372156 0.5703376 -6.4823775 -0.40859067 0.76014346 -3.3717885 5.7558675 5.2523704 -0.86458653 2.0516107 4.5529165 1.2762872 -3.6966414 3.636717 6.2449512 -0.34445965 1.9140682 0.7246519 8.086875 1.3361895 -0.5543761 0.56678265 -0.31168604 3.3358445 6.7480907 -6.652812 -2.3021297 5.161492 -3.6692958 2.2292488 3.2904208 0.15042494 -5.994571 0.17348811 -0.40076092 2.9667432 6.3302107 4.756268 5.515418 -1.7810919 -5.01377 0.9396696 -3.7633252 -2.5339158 0.82905054 -4.096122 7.885095 2.4946768 -3.470496 0.25074014 1.5168327 3.8171463 2.505048 -0.036775365 -1.0120133 -1.1808902 8.362462 3.379286 -1.9354578 -3.7418141 1.4792095 -1.8609252 -4.34767 0.15673958 4.357376 2.2885313 -0.7029779 -0.8366786 1.9235854 1.0574363 4.000524 5.3312225 2.9563928 -2.840228 -1.841442 1.6527731 2.8811493 1.6373361 -1.243156 -1.51277 -5.529618 -1.505731 3.2552433 2.819179 1.5059372 -0.10088606 1.5186782 1.3920438 3.4041944 4.396889 0.8781483 0.7357564 -0.3410032 -1.0541036 1.6109855 0.51072794 -3.3414044 0.60342985 5.842333 0.03948827 -2.8107471 1.3854986 -2.910857 3.7366905 -5.802922 -0.9890493 -2.9729228 1.9959142 -3.4200907 1.2911294 1.0302442 3.4151297 -3.5189753 -1.5065567 -0.3390911 0.66583943 4.0459375 -1.7119272 -1.978118 -1.5845782 0.47472116 0.5107103 -0.28163487 -0.4866363 1.8947742 -2.6838973 -1.7094901 -1.314554 -0.697957 0.23410374 3.4175253 0.9589441 -1.7368705 0.9558934 -0.49610025 1.4080274 2.3724298 -4.4659986 -0.03813664 0.5415145 -0.3311373 -3.8618922 0.25765634 -0.5753972 2.7334182 -0.37690789 2.7779698 -0.63268846 1.859799 -3.1540058 -1.6997426 1.4078907 3.5317113 -0.35178703 4.123607 2.6998267 -1.8119878 -3.772782 -0.67575586 -0.7972751 -1.4044235 -1.7602937 -1.2849914 -0.26862112 2.9771068 -2.669676 1.8753963 -1.0782218 2.247513 -0.77751356 4.8311777 -2.8366742 2.798892 -1.994918 -0.41455647 -3.774804 -0.036187753 1.0361346 3.4904017 3.1406062	L-gamma-glutamyl phosphate is a gamma-glutamyl phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a L-gamma-glutamyl phosphate(2-). It is an enantiomer of a D-gamma-glutamyl phosphate.
8567	-2.0034306 5.8462014 1.4751881 -3.5759947 -1.890661 -5.58346 -3.6912205 1.5982077 -1.9860846 0.5494174 4.2263484 -5.3080564 -1.830498 1.9005572 0.24511588 0.24391988 -1.2419893 -2.0196354 -9.406931 3.4579134 -5.4137764 -5.373215 -2.0621767 -4.4263797 -2.4470623 3.1296356 2.4556563 2.681865 -1.7134372 -6.6807 2.1550262 -3.8122022 -2.005039 4.4254026 4.412031 4.334009 -1.6370797 4.3771195 -3.2475433 1.6145827 -3.5997877 -1.2327633 -2.0450506 -1.992807 -2.3175066 0.8371939 0.4185435 3.1949193 -1.3124541 6.7988 4.128618 1.4146183 2.236052 1.3752402 2.9179924 0.20462003 4.03845 3.9456084 -1.718971 -2.7013943 0.23685695 -4.404875 5.4425755 4.4494576 -0.80043554 -0.5486169 3.361656 -0.12653679 -2.5288873 0.7504271 1.0888674 4.7201843 -3.5457523 1.2200401 -3.3811462 0.4520604 -2.736641 1.6099695 1.4742295 3.2272487 -3.4341958 -2.5656173 0.23525015 2.5584142 2.682909 -4.7506037 3.4975214 2.5020556 6.620232 0.5901541 -1.231303 -3.5581608 0.009073665 1.704293 3.0747874 4.626269 -0.13311774 1.9338247 -2.022987 1.3858004 3.9299917 -0.13466324 -3.667691 -3.8169384 1.0674163 -3.280162 -3.5990674 4.495182 -0.11131212 0.73903 -2.045933 -4.3322697 -3.9363751 -1.1743017 3.3943267 -2.286528 -2.6078908 2.8304176 1.2837286 3.5640733 1.8792909 2.693076 -5.048463 0.5179844 1.3061355 -2.4830189 4.17995 5.8228054 -3.0764153 2.1681385 2.8581228 2.4046488 -3.872166 3.301633 4.9139996 -2.509936 -2.668301 -0.8801869 8.423623 0.4016264 -3.3778307 -1.6632177 0.30789512 2.908121 5.712005 -6.948005 -0.7014878 3.1561933 -2.5245504 1.3641497 0.83070874 0.38334817 -6.9318933 2.979661 1.5154976 0.72985995 3.9864197 3.7997184 5.0982347 -2.4395716 -3.491111 -0.5301588 -2.2850807 -3.3445876 2.8581047 1.4487661 6.3379674 -0.046582043 -0.34293085 2.6946912 -0.21940584 4.9360175 2.357921 -2.835002 -2.9539182 1.262466 6.814444 6.465027 -3.9426408 -6.449645 -2.2374334 -1.5036904 -4.470558 2.988952 2.4850683 -0.29937 1.1175362 -0.11392432 3.1892436 2.7422388 1.9807804 3.765444 -0.13178313 -1.2289565 2.0675337 2.0375698 1.3198664 1.7992202 0.35870963 -1.4444506 0.6108157 1.9114212 3.048074 1.6046869 2.7468302 -1.122517 -2.3555508 0.2595389 1.3669764 0.18944243 4.237702 -0.54459286 -0.08592814 1.2548265 -1.4095553 3.239349 -2.3799996 1.5187492 3.2750666 -2.319134 -0.40351185 -0.18168476 0.71681863 2.881946 -4.629888 -0.708607 -1.3837153 2.617144 -3.3014324 3.9937477 -0.5999993 2.1038084 -1.7837135 0.123120144 3.4336898 -3.8645203 1.580869 0.65440106 -3.3772779 -2.236493 0.044882376 0.3067127 2.469455 -2.5165133 6.525958 1.8776722 -3.100532 -1.5253749 -1.1082206 3.1930976 3.6229012 2.4542446 1.2137779 4.1744523 -0.45302755 -2.253101 1.9555488 -2.4456155 -1.4887149 2.3664286 2.3535564 -2.0949254 -0.45340914 -1.2922139 0.3142418 2.0015762 2.9138572 0.38085866 4.931175 -2.7455308 2.5290143 -1.3611209 -4.6718445 -1.1721649 6.389792 4.6098747 -0.99807566 -2.8430705 1.6915933 1.32845 -1.2436417 0.28505203 0.7163856 2.0226996 8.180656 -0.7462574 -2.3251753 1.9565405 5.5066237 1.7372948 2.8660157 -1.1731107 6.588833 -6.459863 -1.5525162 -6.4712844 -3.182012 1.2698566 2.3702517 2.798073	N-methylglucamine is a hexosamine that is D-glucitol in which the hydroxy group at position 1 is substituted by the nitrogen of a methylamino group. A crystalline base, it is used in preparing salts of certain acids for use as diagnostic radiopaque media, while its antimonate is used as an antiprotozoal in the treatment of leishmaniasis. It is a hexosamine and a secondary amino compound.
146026616	-1.7756324 7.534008 -2.5025702 -4.1232905 -3.3997924 -14.077341 -2.652105 2.8192887 6.886231 1.0983847 5.1741853 -11.455857 -3.4622412 13.839744 5.951245 -2.2749543 8.146425 -2.047542 -19.91588 7.154462 -4.240825 -13.514615 -2.2529535 -7.89772 -2.9491446 0.4036139 1.0912657 9.857227 -1.9718968 -6.624323 -0.366872 -1.0188963 6.181326 8.78437 8.629854 6.7985835 -3.020672 5.523572 2.346002 -0.6142797 -5.1468716 0.51945925 -2.3387384 -9.261736 1.6134068 0.07970682 7.1244497 -1.0690519 1.0987513 12.73975 8.8285675 -2.3538086 6.3201823 7.2559805 4.8095117 2.0295866 -7.94758 -2.4561524 -2.9297595 -1.9408793 -0.99099076 -4.586218 -3.527961 1.451986 -5.415116 0.27276617 5.0723357 9.076605 -4.632144 2.3416438 6.113107 0.7217736 -4.759974 -1.9626513 -2.8662906 -8.431019 -12.616854 13.899682 11.289267 10.759831 -2.1441052 -9.3103 -2.1467519 2.3045948 2.8578863 -1.5392523 1.8059117 -1.2770741 10.439634 -5.619537 -2.3627555 -3.5642111 -1.8724794 -0.02151646 -0.22852778 2.2398784 6.957392 2.1763759 -4.9714494 0.17919695 3.6264894 -10.303185 -14.244032 -2.4096112 9.006512 0.09623042 -0.39092577 -0.36881822 2.387283 -1.2100828 -6.0532236 0.9694118 0.4861005 -2.9225314 12.596452 -6.886035 -0.59654135 -0.43097144 7.8213553 11.083581 10.313306 -0.29869068 -10.735981 -4.6003027 9.221925 -12.210766 12.720125 6.985737 -8.502975 4.966306 3.9707685 2.9435434 -14.037843 4.837841 20.570784 8.699753 2.574437 -5.1082397 12.403877 15.500777 -7.0813107 -2.5418732 -4.863736 5.461118 16.744528 -9.218809 -7.75099 7.391265 -10.691725 1.5798892 11.783658 -1.8675432 -21.06531 4.038731 -1.4939153 2.0725899 15.508414 4.5893545 3.7333863 -8.996735 -9.245363 2.3126545 -4.8420677 -2.504247 10.091552 -6.994218 20.290281 7.186222 -6.513371 -4.7945857 1.4203035 5.2854223 9.906266 -5.2487817 -1.5709106 -0.8404565 9.602611 6.7783446 -0.7572396 4.943879 -0.4155716 -2.6091294 -12.763019 -4.980082 0.25029796 -5.1642513 -5.25955 3.0964136 1.8393764 -0.32210198 5.530694 4.8287754 2.1565921 3.959677 -8.847442 0.20013766 4.5761967 -4.4685926 -0.78669703 -0.882316 0.61473066 -8.600808 3.0923223 8.942351 0.18144214 1.0162508 -0.42678922 -4.6870985 6.2065735 4.9442215 0.3137232 9.357997 -1.7042737 -0.32556638 3.16437 1.4436638 -0.026525393 5.405583 3.697633 -4.66128 0.19995427 -7.896853 -5.6555986 4.4509907 -7.5643096 -6.2035804 4.3844113 -4.76734 4.9750104 -6.9193654 5.8673453 10.462505 4.7955747 -1.4961568 -3.4849625 -1.840524 1.63851 -0.45117998 -1.484221 -4.7905216 -2.0112765 -9.86206 -9.188888 0.18276495 5.439878 -3.5842385 5.2482643 -1.047923 -2.6564164 -1.968802 4.7234263 6.709553 1.3224809 2.4582527 0.17075478 1.6129647 4.853004 -10.717156 0.36227775 -5.965133 -1.6353287 -10.451882 -3.2767205 4.263953 -6.040475 0.8039078 5.5258718 3.0157807 3.0574763 2.6256104 3.6460214 -0.091288835 3.0638952 12.841927 14.750878 4.9117284 5.347592 1.6699706 4.1058283 -0.5591023 -10.675225 -7.219348 -4.206704 6.1640716 10.50026 -10.2253 -0.8356213 -1.5382357 11.509515 3.361309 1.8424917 -1.1622816 13.422258 -3.6954746 4.357977 -12.023574 4.785049 -1.2959837 6.0941877 8.481518	Flavokermesate 7-C-beta-D-glucoside(2-) is the beta configuration has been determined in Fiecchi et al (1981) J. Org. Chem. DOI:10.1021/jo00320a061. for kermesic acid
23665410	0.6793135 3.6002712 -1.8572105 -0.29708856 -3.9817662 0.71513164 -0.3462542 0.621444 -1.2055591 1.5269672 3.4545114 -5.077028 2.701871 3.7137537 -0.84117293 -2.8557503 0.49987268 1.3132553 -5.4251556 1.6815568 -3.5176356 -2.54345 -1.234633 -1.2579223 -3.0294065 -0.19983834 -1.5255377 2.084366 -1.2187215 -5.35303 -0.56579304 -3.5397532 -0.49805936 5.973003 4.966963 2.326466 -0.9637153 2.0772357 -0.5807828 1.0046172 1.0258601 -1.3696374 -0.73618954 -4.1281657 -3.637131 -0.01462163 0.325438 2.1848938 -0.9600881 0.38150397 5.5971 -1.4959921 1.5038211 4.76706 0.015971318 -0.9127083 1.213759 -3.1605856 -1.3413087 -0.99973476 0.9030781 -2.069776 0.52949995 5.918252 -0.70822126 0.95016086 2.048706 2.6505399 -0.3146245 -0.13369994 -1.5966983 0.04946187 -5.4936194 -2.2555516 0.37774155 -1.3731316 -0.9021424 3.8190749 3.7479777 4.026535 0.8186916 -1.6102213 1.3326228 6.568457 -0.41660854 -1.4493241 3.0455222 0.0019380748 5.1994123 -2.7062304 0.44357073 1.1193186 0.2007128 -1.2222546 -1.8228536 5.5224757 2.6522088 0.39422506 0.46637502 -0.19673063 0.122855045 -1.2365838 -3.4430864 -0.09699732 0.5113138 0.14341637 2.6187246 -0.28908786 -2.758404 5.501849 -2.6154304 -1.5783213 -4.329512 -2.1758082 1.3414314 2.3359013 0.6447309 -1.104856 3.053204 3.5532331 3.4324856 -1.2736514 -5.979367 -0.8950221 3.4419308 -5.036714 6.2845535 3.3298502 2.7473507 4.3630342 5.776302 -3.2076185 -5.542197 0.9946877 5.7788496 -0.33234268 3.3101661 1.2485723 5.7037272 3.444839 -1.797224 -0.30345973 -1.2933893 2.162081 4.429158 -2.6258945 -3.4210556 4.1441336 -1.2106382 0.19468349 -0.4991536 0.34891742 -11.780478 1.1545463 -0.28682423 -3.166773 4.9198456 2.8417962 2.2111793 -3.0139663 -0.37725934 1.2806197 -5.5845304 -1.084333 2.247551 -2.6599383 4.957562 3.5158348 -4.810334 -0.4905042 0.34574577 3.495236 0.84188503 -0.9114493 -0.21551634 -1.5188346 4.8695526 3.521173 -0.47799134 -0.23365901 -0.5228543 -0.10533279 -1.6550153 -0.31426862 3.000912 -2.051593 -4.230195 5.5179043 3.0560863 0.8423068 3.5520854 6.7554035 -0.9204905 -2.197842 0.21026196 0.6562928 4.5801497 0.028740097 0.9239484 0.9086185 -0.26066917 -2.6359496 2.1917496 5.225071 -0.16639322 0.7518302 2.2063532 -4.19259 2.3650558 2.2467225 -0.20155269 3.8045058 4.1086946 -0.29460183 4.7446733 0.30279958 -1.4070343 1.464005 0.9548783 1.003312 0.9665027 -6.0664077 -1.6115279 1.0676438 -8.835539 -2.2530704 0.24980354 -2.9984636 -0.4363958 -1.1199055 1.8545859 3.1822207 0.98958814 -2.7268434 2.7596507 -0.06972553 3.502859 -0.32555217 0.620173 -1.9737867 1.0387818 -2.918167 -1.090138 0.06665306 -0.5273851 -2.9086 2.322981 0.6255758 -2.8736813 -0.64066434 4.7627764 1.3832366 0.8516386 1.938461 0.9543771 0.56174284 2.519155 -2.40144 -0.54578835 -2.0976515 0.8789213 -1.2398064 -5.1286416 0.413246 -0.57639277 0.45085993 1.3222333 -1.4752061 3.7261934 -0.3309393 1.6714765 -1.4668401 0.63973886 3.1501257 2.64211 -0.79927737 3.3626726 3.2375824 1.668539 -3.9689028 -2.8805175 -2.3489704 -2.9375951 2.5863545 6.422875 -0.57924855 -2.7624261 0.8974012 2.1633403 1.076517 3.1020513 0.70765656 6.8697896 -3.83946 1.0284579 -4.8304505 1.5605286 -0.34876436 0.8026699 1.9365054	Thiopental sodium is an organic sodium salt having thiopental(1-) as the counter-ion. It has a role as an intravenous anaesthetic. It contains a thiopental(1-).
135755291	0.25098658 9.182642 -1.8839022 1.0768209 2.1867728 -11.568305 -7.435802 4.853384 8.097182 2.7455542 5.8135858 -9.184583 -4.3665576 12.989398 2.486555 -4.8581486 2.0489767 -1.4023412 -17.832458 5.169568 -6.368282 -6.947021 -14.850803 -3.5514276 -6.9353333 1.6628103 -2.7697115 4.1039743 2.3091235 -6.414774 3.7431884 -2.0307283 4.570153 6.2629113 12.682389 -0.6310252 -0.035921346 5.333264 2.6223078 -6.4618864 -4.7725234 -0.15932178 -0.514704 -0.2737856 -5.612536 -0.5160654 3.621318 1.2268758 -0.7064111 4.091692 9.4286995 -4.5984983 4.8249445 6.440408 5.4305716 -2.3666124 -1.9977775 -2.1432154 -6.2111654 -1.8389059 1.4074878 -2.7046049 1.586449 5.2461185 -4.8445663 -0.6041192 2.665969 6.710861 -0.63380355 -1.4169406 1.7807305 -0.50006485 -4.9898973 -1.2572429 -1.1126596 1.0906212 -6.1859603 5.8094845 3.889132 2.5483859 -3.6793323 -6.6402564 2.8234472 5.1850457 -3.009826 -1.0609632 7.227057 2.3878086 3.3356178 -5.259258 -1.1815526 -1.8439196 1.52033 -1.7746966 -6.355323 -2.0477917 3.6494596 -1.7034245 -1.0988655 -1.4565382 2.9958375 0.83764315 -10.773382 0.41283268 7.4118233 0.81324416 5.6873035 2.831275 1.1606777 3.7071471 -4.168316 0.20126668 0.7172081 -4.002031 12.828166 -4.790523 -1.5779371 -0.82872224 12.445305 7.8904147 8.282397 -0.006007895 -13.959437 -3.0366096 8.173371 -8.876823 14.41657 3.0259416 -2.250334 6.755361 0.2674805 3.1954803 -9.604703 7.956668 17.762249 2.4218245 7.0773544 -0.29910904 10.866609 11.092069 3.8443744 -5.086212 6.842069 8.668721 10.319015 1.3862933 -3.5395436 13.178351 -11.413429 -2.2608545 7.0593166 2.1253214 -14.268872 -1.1470311 -0.30879855 0.15864998 11.40078 5.139417 4.983429 -5.448912 -4.9551325 -1.3339442 -10.550789 -2.885024 4.620102 -8.161934 17.258986 5.3988624 -5.845737 -2.658043 0.5589372 -2.099946 8.092553 -6.735795 0.8354141 -1.5287036 6.2139106 1.3355896 4.6080437 4.8715553 -4.9462867 0.2754397 -2.2159667 -3.1959007 5.0748463 -3.8622406 -0.0496329 -3.2330966 4.6227922 -5.5516963 9.49657 -0.73305213 -3.1442604 1.5818762 -5.9300365 3.7493613 -1.1876674 -4.9381943 1.2604485 -0.45018142 2.475697 -3.8856707 3.3075395 9.5025625 4.6849537 0.53902006 3.1500757 -6.111382 5.335706 3.8255389 2.6352587 2.427743 -0.93722665 3.7870107 -0.14737841 6.852617 3.7670083 4.7316136 -0.19951472 -4.3494134 -0.8855779 -15.629934 -3.9967806 1.6799896 -5.023091 -7.1916313 -2.5044615 -8.433853 2.373476 -3.243125 -2.0615942 2.6188283 1.173719 4.482807 -0.9810114 -0.45153865 5.6110673 0.8531798 -1.2764546 -1.5672739 2.9822216 -10.957035 -8.568396 -0.8490324 3.327743 -1.7106832 5.3579745 -2.8470721 -3.323126 -3.1318612 9.390569 3.8686886 3.103536 4.466279 2.7577355 6.1757517 1.8745345 -11.825284 -5.3737226 -3.5149455 -3.917038 -3.2136447 -1.894558 3.764093 -2.910869 -3.1803887 1.1766952 2.1834033 4.4874854 1.4184886 1.9952104 2.7448404 4.5514417 1.402325 12.28234 2.5795882 7.3975506 -1.3448759 -2.1882017 2.3241796 -0.2437936 -5.518638 -1.1985109 1.6843202 4.756425 -6.9659925 -6.692001 -5.2696104 4.014278 -2.3384118 2.8650608 -1.0038565 10.265747 -3.5481193 2.4220006 -6.74849 -0.36473835 -2.078524 0.15581283 1.0189476	2',3'-cyclic GMP(1-) is a 2',3'-cyclic nucleotide(1-) which is obtained from 2',3'-cyclic GMP by removal of a proton from the cyclic phosphate group. It is a conjugate base of a 2',3'-cyclic GMP.
440410	-0.6348933 3.0529435 -2.3267734 -1.137863 -1.4539229 -3.1948938 -3.5901287 0.2870853 0.8794592 0.28234088 2.1413221 -2.9007401 0.1821931 2.2693238 0.47309774 -0.8736538 3.788971 0.23509786 -7.34076 2.0772789 -1.4615798 -4.9393253 -1.1778396 -0.9769829 -1.3408484 0.54236746 -1.037144 4.2292852 0.426908 -3.7390876 -1.7865973 -3.023202 3.2031364 5.0243044 1.365997 3.699566 0.20625897 2.5786676 1.1576872 1.1637782 -2.4280393 -0.78539634 2.8310363 -3.5329776 -1.7475476 -1.8146328 0.66602564 -2.419574 -1.4356744 0.82980204 2.7144206 0.14757377 3.747128 2.8376915 1.4320791 4.5126085 -2.4375923 -0.5419092 -1.1484257 -1.1451225 2.8831859 -1.5594077 -0.8646498 3.3349273 -1.5109671 0.21335983 3.0926108 3.9150794 -0.043069884 1.5796015 1.1273408 1.4595811 -1.2688344 -0.68773884 0.16735551 -1.6540972 0.5327296 2.6802485 3.3313513 4.531544 0.20047516 -2.2424886 0.8062321 2.464721 0.46983647 -2.6452217 -0.69250166 1.2513704 3.48417 -0.90458065 0.03478925 -0.3197348 0.25579157 0.99029887 -1.3703138 2.6581225 -0.06854361 0.5454329 -2.93416 -0.7947276 1.5744153 -2.4142375 -4.237577 -1.247715 1.0715898 0.9690286 -0.36183047 -0.872968 -0.96285695 2.6343124 -1.4017397 -1.3476621 -0.5367919 -2.2849479 1.3605119 0.36743057 0.7937296 -0.19696067 0.28460714 2.3476555 1.0479393 -2.5493531 -2.7609084 -1.7273457 1.4617682 -2.4715865 3.7085042 0.6611074 -0.6620481 1.8107132 1.0912324 -0.8599639 -3.735109 2.9887984 5.5728555 2.6079907 0.93093544 1.3326778 4.5978622 2.125084 0.5832983 -0.6828951 -0.67346835 0.9776339 2.5244668 -4.608689 -3.417273 2.5884686 -1.8725654 -1.6269631 0.8120369 -1.2801077 -4.302012 0.47025263 0.914831 0.29860505 4.7031317 0.81298006 -0.38485342 -1.082267 -1.172436 0.890995 -1.9283397 -2.126452 -0.5898956 -2.1202464 7.332053 2.4428918 -4.3272815 -1.7389936 -1.2898228 1.4362257 3.196316 -1.4764307 0.22909449 -2.1881814 2.5349965 -0.16510524 -0.92365193 0.91154844 0.5872365 0.05152546 -4.3684936 -1.6209651 2.1763885 1.3119338 -5.874496 3.4057698 1.5562098 0.14495532 5.1304183 2.1275334 0.42135257 -0.49898827 -0.7553498 -0.5831675 4.5798416 -1.8945357 0.47299162 -1.1646773 -1.5934079 -2.8602214 0.4607683 3.3062112 -0.55015665 0.19092403 1.5133129 -1.9235826 2.4660776 0.58585536 -1.5077899 3.7408922 2.0097039 -2.6313925 3.5447457 -0.8674928 -2.9038951 -1.3498219 0.23954122 1.4010265 2.1661618 -3.17038 -2.3782563 1.9735304 -1.9657631 -1.5400739 0.9782036 -2.3821194 1.9206173 -0.8955252 2.5320213 2.584464 2.1412077 -1.4956973 0.4535115 1.0638815 2.425455 -0.3261124 -3.220268 -0.78805864 -1.1229357 -1.6008023 -3.391071 2.7920463 -1.8260432 -3.6564734 2.6622143 0.37639046 -3.777408 -3.1062348 3.204137 2.2893007 -1.2417974 -0.15948997 -1.2131579 -0.58249724 3.6220794 0.5431902 0.97722375 -2.4758446 -0.15431356 -1.9995183 -0.4870338 1.4073936 -2.1501508 -1.6715407 1.1658585 -0.40382057 0.6649203 -0.73246115 0.9771023 -0.9332546 1.1215432 5.3376274 4.266822 -1.4013547 0.23836309 3.3263724 -2.5147161 -1.5228467 -5.555352 -1.7289314 -0.056471422 2.3663373 0.9224584 -0.2809182 -2.0388565 0.45609534 2.2086143 -0.834837 3.0456793 0.6861322 3.4390981 -1.9041868 1.0577474 -2.4742665 3.3250337 1.2696167 2.019311 2.651035	2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid is an organochlorine compound that is 2,5-dihydro-2-furylacetic acid substituted by chloro groups at positions 2 and 4 and an oxo group at position 5. It is an organochlorine compound and a 5-oxo-2-furylacetic acid. It is a conjugate acid of a 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate.
6730	-3.0895762 5.1850667 -2.9578967 -2.7038145 1.6947234 -6.57213 -7.8656836 1.4798698 -5.203756 -0.024206107 5.389814 -5.4820065 1.0556526 3.9610157 1.2694844 0.8464403 -0.23005813 1.1640512 -9.239179 4.271559 -5.6287456 -2.3156931 1.5059288 -6.473887 0.83252794 -0.4469678 -2.1155028 5.7818565 -1.3608266 -4.5414805 -2.1987958 -3.3219337 4.766795 3.8833845 -0.96617097 5.782955 2.5625653 1.6378459 0.037757576 1.3968849 -4.255535 1.2390225 3.3464904 -3.539295 -3.2520862 -3.1087742 6.9750447 -4.643732 -2.5393567 2.6414676 5.3121133 2.378221 3.2082784 1.1516647 -0.9697493 0.878027 -3.613303 -3.2627504 -3.9491518 0.7058187 -2.4003315 1.0244888 0.25111037 3.0750573 -1.6725743 3.1068287 0.30214024 0.7702136 -1.5713166 2.489581 1.3415415 5.6634274 0.7590349 0.41173527 -2.3000407 -0.9147985 -1.7875575 4.4069347 5.646474 6.8896284 1.9898616 -3.9816353 1.1365038 -1.1111956 -1.6284778 -2.835445 0.29666862 0.89781106 7.2985926 0.116933614 -1.00538 -7.5993094 -0.42259875 3.702471 0.73237103 2.874842 -2.2283459 -0.09537117 -8.600888 -0.23766527 -0.37976366 -2.0439434 -5.746848 -3.831468 2.9445815 1.0824698 -1.8737233 -2.2395113 0.22863984 2.1878088 -2.0639334 -6.934354 -3.9347117 -3.3003435 4.235852 -2.9847894 4.8748574 2.6452203 -1.3932655 3.2683146 -0.47244042 -3.197223 -4.989882 -2.4890633 5.111052 -3.2018144 3.4608004 5.577271 0.27124903 -0.54465973 4.2551575 0.19988415 -7.5671406 3.21173 4.943134 3.004521 -3.045106 -3.71951 2.1794133 0.75891244 -0.7841482 0.33476242 1.5130527 1.5441905 8.951913 -7.3532777 -2.2992532 2.7748845 -4.9441156 1.1223491 6.6790376 -5.221495 -7.616222 1.1113044 1.1453255 0.21923524 4.8969207 -0.7858031 -1.6953691 -5.050937 0.36737427 -1.4745302 -3.6166897 -2.3947144 2.4228053 -3.796815 11.706412 3.6408677 -3.020491 -2.6215687 -1.8642156 -1.5749458 6.0853996 -1.152153 3.6585002 -4.26981 4.943551 -2.7886996 -6.2940874 -1.1942797 7.020299 -0.37392864 -5.256725 -1.286933 4.6711125 2.3420465 -7.430938 1.991996 -1.5176876 -0.5350485 9.178505 -0.64441115 -0.08234957 -3.2595806 -4.858313 -1.8722188 4.125063 -0.95075774 -1.423113 -2.3192523 0.71866995 -8.409957 2.657069 2.199225 2.6003108 0.72173536 0.07908043 -1.8093256 6.165925 1.8934426 -2.0561485 6.1648035 2.2059386 1.7228308 5.363264 1.3254068 -4.6762795 1.5820748 -0.4964006 -2.4959705 3.7402656 -7.6576347 -6.388473 -2.3681862 -6.581604 1.3061557 4.3324804 -3.7915857 0.52993244 -1.2432023 3.5995781 8.888641 1.882865 -1.5750923 -2.055487 0.666816 -0.9313509 1.1360247 -1.0788887 0.89964557 -0.056360304 -4.597093 -1.6289061 2.604703 -2.5278828 -3.4365535 3.6872873 0.7386596 -5.9425306 1.3588754 2.114517 5.76332 2.5724936 -1.322671 -5.3779936 -1.0216268 3.9506307 -1.3081592 0.79538465 -4.5939646 -1.5685596 -0.7785573 -3.5043583 3.3595078 -6.0070457 -2.0701997 -1.2640843 0.56196046 1.3841503 2.5081522 1.9594795 -2.7033348 -0.21456358 6.9345865 10.199565 -5.0630193 2.0689678 5.2741404 -1.9653145 -0.20288505 -8.083958 -7.5453243 -3.084524 6.3578267 1.5659451 -0.24104784 3.9039176 -1.2336657 3.3417506 -1.4779345 2.292157 2.0682948 4.385864 -4.783175 2.3605926 -1.9709116 1.0684261 2.1655762 1.4322838 2.663286	Bis(4-chlorophenyl)acetic acid is a organochlorine compound comprising acetic acid having two 4-chlorophenyl substituents attached at the 2-position. It is a monocarboxylic acid and a member of monochlorobenzenes. It derives from an acetic acid.
12235227	2.377981 3.2245924 0.86337394 -3.5097716 2.0808866 -4.2684407 -1.4146804 5.01095 -2.371184 2.6759143 2.4249113 -8.075825 -0.66984963 -1.7348014 -1.3039203 -4.637041 -0.6298408 2.9251943 -9.159767 0.108403355 -3.8845346 -4.7153664 -1.9028662 -9.85268 -2.6120296 6.9583135 0.45558113 6.980216 -4.158567 -5.779685 0.64446074 -3.3250766 0.28701642 5.7755146 5.8102694 3.2942731 -5.20304 11.287043 -1.0848756 5.12959 -3.5790098 -4.118645 0.8780973 -1.076996 -8.351153 0.15397346 -2.0402787 2.9062746 0.095747456 6.6091666 4.5556016 2.341239 4.8553505 5.271082 4.2864957 -4.2733817 1.0045037 -1.0510807 0.2155762 -2.291429 0.2054736 -8.783224 1.0226728 9.517711 3.6721306 -0.9196194 0.16110212 0.25940663 3.0333555 -2.8508666 0.15088093 -0.506006 -4.3602576 4.135877 -0.2328288 -1.3355521 -2.112397 5.372059 0.32473755 0.93139446 -4.924085 -2.8982685 -0.41871586 5.610057 2.0716693 -0.4171083 3.3709452 2.290957 8.39949 -5.4455385 1.6812483 6.017465 4.4194846 -0.83337915 0.4947582 -1.2394441 2.0762312 -0.30052555 3.5425663 4.325108 3.8032174 2.3528328 -5.8968353 -0.27203608 -5.2272487 5.0360003 1.3466462 0.70606357 2.846821 7.5957584 -3.2423956 5.1867404 -5.5391994 -2.216277 2.2156622 -1.7153724 -0.0705297 2.7895575 5.0278883 8.372259 8.506148 3.3619213 -6.650988 -1.2348598 3.0447824 -12.277312 7.0496855 7.8292947 -0.06977186 5.235729 8.639877 -4.9627185 -4.625408 4.964006 7.737472 -1.0388407 4.6745286 3.356876 11.594334 1.6681689 -5.620977 0.53910553 0.17285751 5.111806 9.925325 -11.029083 -5.238715 9.529182 -6.7587123 2.0899622 2.7941759 0.11763625 -6.7295365 1.9710109 -4.0870514 3.5890846 6.7172885 9.0948305 12.726858 -1.4210943 -10.303853 1.2606921 -5.3938613 -5.908395 5.8321524 -0.22548722 7.955739 7.838441 -4.4099445 5.307629 3.312665 6.7216983 0.57487905 0.56438106 -3.062517 -0.08997913 10.737124 5.6957564 -8.022571 -9.14138 0.305394 1.3193829 -4.8330784 0.8778652 6.1780434 3.409069 -1.5619686 -0.8844294 4.3931665 6.516954 2.5779333 9.487038 -2.297094 0.65798116 -0.8391027 2.3885467 0.46084172 5.390461 4.5423903 1.3702072 -6.018326 -1.2629726 2.47916 4.923113 0.9645105 -6.3365417 0.2596909 0.048863284 -0.495932 1.3881698 -2.462742 -0.76010704 3.0961928 -8.242681 1.0912168 -0.3825721 -5.8155613 -2.6693192 6.4667344 -3.6546092 -2.544055 3.7505236 -4.5384197 5.470355 -13.558628 0.36294657 -5.35445 0.536813 -4.2722263 5.7759576 -0.13803592 1.0405952 -3.648457 -3.555857 -0.283332 1.1954327 10.301627 0.36447683 -4.5820465 -0.8774792 -1.107098 -2.7716057 1.0910685 -0.63363695 2.8767698 1.6926582 3.3109822 -2.5762537 -3.320096 4.2776036 5.589617 0.034453213 -3.023128 2.4505618 1.6998436 -0.033512056 5.3550014 -7.331273 -7.094906 -4.940609 0.32598132 -5.886009 -0.51917726 -2.4496598 3.392905 -0.4466677 1.361345 -5.533667 6.6344137 -2.4017453 -4.4425144 -2.0067375 2.739477 1.7002114 2.2527614 8.712018 -2.9507418 -4.2542796 4.746919 -2.811335 -3.998807 -1.417572 -0.828097 -2.2876651 6.753525 0.5671278 -0.03237173 -1.5597386 7.549503 4.011612 7.2630568 0.7667495 6.923698 0.14258943 3.2184885 -7.2352557 4.3645897 -0.8521541 3.871249 5.9287324	(9R,10S)-9,10-epoxyoctadecanoic acid is a 9,10-epoxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have R- and S-configuration respectively. It is a conjugate acid of a (9R,10S)-9,10-epoxyoctadecanoate. It is an enantiomer of a (9S,10R)-epoxyoctadecanoic acid.
19930327	-1.0634822 3.7698135 -0.23101446 -2.1091113 -3.19979 -5.432393 -1.2963505 0.4870659 -1.0900216 -0.19319203 2.6350865 -4.4984527 -0.65788686 1.2624352 -0.333239 0.13388294 -1.0070906 -1.2375395 -6.5318217 2.674139 -3.9055886 -4.099888 -1.007743 -3.2388306 -2.7045817 1.1425775 1.1400506 2.311617 -1.2423447 -3.210455 0.8276454 -2.2509298 -0.46059054 3.2326992 2.8725924 3.5049164 -1.1215447 1.7735236 -1.4091486 3.294584 -2.279207 0.3528257 -1.7526424 -1.202703 -2.3333893 0.87767816 0.53519297 1.4665289 -1.4390913 3.18751 3.2804263 1.271425 0.12554632 1.6696589 2.2565475 0.99705213 1.7155854 2.4156876 -0.22310373 -1.7209566 -0.42543703 -3.9687214 2.8405719 3.779881 -1.8223222 0.5670804 3.186485 1.0963628 -1.4772985 0.6859678 1.2797214 3.8612185 -2.5863996 -0.53064585 -1.7733105 -0.79104394 -2.8421826 0.6973764 0.67044926 3.0119913 -2.5088468 -1.8073277 -0.15671541 2.049996 1.5030675 -3.808041 0.709329 1.7884911 4.050152 0.16396914 -0.8758535 -2.77023 -0.32224235 1.652065 0.5294905 3.1703837 0.23083894 0.6683843 -2.5636592 0.4396781 2.3133461 -0.5436384 -2.4948833 -2.7396655 1.039372 -2.1606572 -3.7018294 3.063598 -0.90335125 0.26931345 -0.66998506 -3.6109948 -2.1938536 -0.22824249 1.100013 -0.8668349 -1.299962 2.6830733 1.5830898 2.3161817 0.30685997 1.5514864 -3.193173 -0.1448591 0.710911 -1.7845057 3.47185 4.6697474 -2.376548 -0.13049324 2.4479258 1.7740368 -3.493284 1.0703274 3.9389763 -1.1078491 -1.222784 -0.1795111 5.8320465 -0.19882765 -1.6572332 -0.45922852 -0.9352809 2.6305194 4.2482667 -5.306645 -0.9548674 1.0961826 -0.2554679 0.12879963 -0.018591277 -0.676085 -4.9694 1.8387519 1.8535162 0.7315605 3.1463625 2.1979 2.4296985 -1.5481406 -2.5030274 0.58611286 -0.23633826 -2.2534978 0.59912086 -0.66840374 5.3591413 0.4771588 -0.7043191 0.5255863 -1.0619621 3.6436188 1.4213268 -0.5838796 -2.2557468 0.22999042 5.202149 4.5916424 -2.722048 -4.5051236 -0.32155117 -1.4067674 -4.3771477 1.6725181 1.9779792 0.7163037 -1.0147517 0.0713146 2.2798052 2.0545902 2.0501273 2.985412 1.6106948 -2.0931816 1.0592339 0.7105137 2.28277 1.0806721 -0.08634649 -1.1678841 -0.4741391 1.9984568 1.2950207 1.563146 1.2392523 -0.44528186 0.82878083 0.124991335 2.452754 0.675855 3.6250305 -0.9100338 -0.6248653 1.5352784 0.6384227 1.9618418 -2.319459 0.16919103 2.5990734 -0.84639156 -1.119945 0.4798338 -0.38622504 2.0282972 -3.8438208 -0.4139645 -1.8567727 2.5322301 -2.5937967 2.8550017 0.73809195 2.5151267 -1.5722533 0.021853045 2.5067174 -2.2479355 0.3567133 -0.25525388 -2.3437068 -1.9205002 -1.2253544 0.59509313 0.7960954 -0.13912505 3.359492 -0.5224768 -1.8038746 -1.1238569 -1.9782927 0.47327358 3.2503157 1.2601055 -0.7886479 3.1179986 -0.5202528 -0.5212694 1.6279309 -0.83348435 0.06651519 2.095659 0.9573274 -2.156514 -0.8894963 -0.15603401 -0.36812168 1.3131678 2.812691 0.11882639 2.927694 -2.8643565 1.6488062 -1.0614265 -2.016338 0.7029117 4.3602657 2.6858327 -0.48128325 -1.5394827 -0.55530167 -0.34832895 -1.2701267 0.71440077 0.91290474 2.0880883 4.2807617 -0.7718255 -1.6879184 1.105687 2.6618693 1.1748061 3.2740898 -1.3018562 3.8895218 -4.9015408 -2.0296323 -4.3127556 -2.3641446 -0.08126593 2.7741578 1.2382178	2,3,4-trihydroxypentanoic acid is a hydroxy monocarboxylic acid that is pentanoic acid carrying three carboxy substituents at positions 2, 3 and 4. It is a hydroxy monocarboxylic acid and a triol. It derives from a valeric acid.
10127622	-2.347582 5.902899 -2.8564038 -6.1475196 3.9244764 -6.1986313 -8.140972 6.1150866 -1.5060127 0.6067436 6.0761547 -8.920143 -2.2149415 9.093062 3.507198 -2.2707965 5.2583613 -0.36648068 -14.017961 6.4990635 -9.431408 -4.6661243 -2.915535 -8.25557 -1.6624746 -0.011597559 0.41711798 7.9854045 0.20020075 -6.1899495 0.7500105 -1.7399035 5.339056 6.2327805 2.5532334 5.0524387 3.947755 5.573003 0.33205205 -2.0612912 -4.47193 -0.6784618 -1.4465086 -6.6785874 -3.4812965 -1.3933109 7.434742 -4.244634 1.1776745 5.9092474 7.286984 -0.27243185 6.427698 6.099225 0.15198097 -0.60788965 -1.5804075 -4.5237885 -6.3951716 -3.7374048 0.5780836 0.43995667 2.1348193 1.4917755 -2.3526053 2.25263 1.9853874 0.7274708 -1.253166 5.1619563 1.1697797 1.4854931 -4.372318 0.43155754 -5.294571 0.1951712 -3.0120385 6.250316 11.364578 7.408322 1.1006014 -4.588171 -0.8040031 2.1449776 0.26601893 -2.4028766 0.8335373 1.1322854 11.107715 -3.4984565 -3.9493742 -5.8351135 0.96320486 0.11258904 -0.23765635 2.5737348 1.2761167 -1.2390991 -5.2757697 3.2892857 1.9196758 -2.777874 -7.829499 -2.5396419 2.0533373 0.65264535 2.6563818 -2.0582812 0.17969647 6.504836 -5.672106 -2.9236827 -5.0118914 -2.763987 5.980666 -5.4473085 2.4686496 3.9519258 3.0903084 7.9088097 6.7459974 -5.6875024 -8.336974 -0.83437806 7.543569 -7.1499934 12.4424925 5.7456203 -2.2708974 4.8663316 7.062254 -2.5559397 -12.000466 8.385069 11.664506 5.503142 -1.5182724 -6.5275345 7.902335 9.021632 -2.1312814 -1.8554105 0.36435175 4.597062 10.003116 -11.076473 -4.968197 7.908654 -10.891361 0.99939215 8.996932 -3.7724473 -12.633619 2.1495311 -2.3229325 -1.4935008 8.880771 2.6744273 2.1882887 -7.0551486 -3.0322502 -3.1183481 -9.389237 -3.4995885 5.8663344 -7.5265317 13.332659 4.6275125 -4.84525 -2.5845556 -0.32667613 -1.3775533 12.419089 -5.0477514 6.0802717 -5.554425 4.732414 -0.40734935 -4.3865557 0.34162173 7.249554 -0.20115075 -2.216964 -2.9887316 8.185493 -0.33000723 -7.1901836 4.743107 -1.2075245 0.33599818 11.264027 -1.5033852 -1.6405225 -1.6301341 -5.8722816 -2.941506 0.057848588 -3.326393 -0.4591499 -0.5023881 2.5066373 -8.392947 3.7784953 3.7086926 -1.4425534 1.7974656 -1.364557 -3.2296438 6.1640115 3.2810268 -4.8317432 9.022366 3.129259 4.2056537 6.3247 3.194392 -3.554472 2.981494 -3.3867838 -1.4797158 5.131848 -10.002356 -9.436358 -1.2863641 -7.760987 0.02976773 6.2583833 -6.3219547 4.1647043 -5.676516 1.5037615 9.531807 0.58070165 -3.0718262 -1.5981593 1.9910325 1.5528328 1.8471154 0.42236668 2.256189 3.7929988 -7.670371 -4.629713 2.0067358 1.928965 -1.4726381 6.207876 1.3952265 -6.3674517 2.0777483 4.736381 7.3686743 9.6142645 -1.2632663 -7.7106667 -0.35593963 5.551564 -8.10464 3.4047892 -8.129576 -1.4316411 -3.669254 -4.063691 3.776133 -6.3932805 -0.7208539 -0.4581582 2.9661295 1.9800056 2.571728 4.917269 -2.653084 4.700279 10.121767 15.114747 -5.9111943 2.906543 3.760703 -2.0945604 0.15048717 -9.075781 -6.2917643 -6.1350474 4.9472313 5.4823747 -3.5126193 2.7785897 -3.7449346 3.227672 -3.2109404 3.9031098 1.058719 8.600028 -7.0209904 4.03393 -7.4703445 2.1067114 5.5465164 1.2731779 3.834003	Selumetinib is a member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-chlorophenyl)amino, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an anticoronaviral agent. It is a member of benzimidazoles, a hydroxamic acid ester, a member of monochlorobenzenes, a member of bromobenzenes, an organofluorine compound and a secondary amino compound.
16219259	0.715355 6.998586 -0.45597008 -0.494639 -3.076608 -6.6105857 -4.074412 0.32546753 -1.610865 3.3730316 2.3049006 -1.8382033 -0.82364225 5.8041387 0.9768807 -0.64029294 3.32909 -0.87418985 -10.8916 5.6534247 -4.1340127 -5.631401 -5.8312664 -3.4486654 -6.485262 2.7259474 1.9548945 6.3516874 -0.2382741 -3.3096008 1.8486137 -2.966563 -1.9446604 5.2977123 10.708834 1.4010459 -1.109122 3.0058355 -2.559599 -1.0654118 -1.9897366 0.2354598 0.8843932 1.1603953 -3.4299517 -3.0085716 -0.7511725 1.8137734 -0.7168846 5.360895 4.7228923 -0.13510503 4.0697145 1.2315998 2.3208787 0.43640062 0.18160237 3.8624399 -0.027141228 -2.1424322 1.0903716 -4.6517196 -0.010592267 7.2949176 -0.045879364 -1.6302967 4.5637517 1.6612741 1.7955956 -5.2154503 1.9429228 3.7344887 -3.9012492 0.47413015 0.6342595 -0.5068384 -6.0297585 5.966935 0.49144226 2.4796324 -5.004073 -0.5595077 1.7549145 3.9661417 3.1962898 -3.438646 1.8127096 -1.3200672 6.3820457 -2.7502613 -0.33678222 -0.24890399 1.9372963 0.37463844 -1.9113897 1.4703708 -0.78953475 -0.55802524 -0.38289064 -0.43662155 4.562496 -2.3343244 -4.450269 -1.7765888 3.125237 2.5775728 -1.8410339 2.885802 0.3620115 2.218975 -2.4445658 -2.1879191 -3.4338322 -2.1749096 3.1644788 -2.204994 -5.4390516 2.1640077 4.764548 2.9490497 2.1202717 2.277603 -2.3003225 0.7126734 4.4314094 -8.818016 5.967572 4.677132 -5.703352 2.6702242 2.4092262 -0.38897946 -5.8070774 3.909587 7.3699517 -2.794963 0.88527536 1.539799 5.462615 2.934826 -0.0038236678 -1.2237071 1.3262669 4.8576055 5.8482394 -4.4338284 -1.6805307 5.606982 -5.1154695 -1.7391031 -1.2201794 -0.19077896 -6.0271983 3.8728802 1.8857458 -1.0422137 2.73344 6.2256403 5.6925673 -3.4964867 -5.251453 2.2668686 -0.8078053 -2.723046 2.1154084 1.0867057 7.1537147 3.893012 -1.1440766 0.2934183 -2.1550148 5.4526067 0.5335684 -1.8207384 -2.4272416 0.39713377 6.3959203 4.2845545 -0.49368045 -0.08080092 -2.4203055 0.5555055 -5.3800144 0.35116893 2.7932212 -0.45424265 -1.910574 -3.4029782 4.323354 2.0127845 3.0911462 3.6055386 0.78605896 -0.58647865 2.4959564 3.907956 4.8533278 0.69949573 3.3379512 1.8883765 1.9283696 1.0787766 1.9911759 3.1090026 2.7270453 -2.0733945 -0.012581825 -5.459049 0.8343065 -1.9118102 3.9398515 -0.29555765 0.1607526 -3.1109455 0.15294844 2.1272128 1.6334844 -1.6906966 1.5141286 -2.0610754 0.3107656 0.2529885 0.41829214 4.050003 -6.4557247 -0.7496033 -5.435676 1.0308244 -2.3512926 4.4887567 0.4219077 0.15864551 3.811592 -0.87707645 3.0678864 -3.1863086 3.916725 -0.62036043 -5.461811 -7.0713825 -2.0122988 -1.2596818 0.41696182 -3.385522 4.3737926 2.0220969 -1.8014553 -3.4964228 -2.8714042 0.12366404 4.70204 2.1268473 -1.1641364 4.133788 3.4565783 0.9343765 4.119512 -3.6580322 -5.1298413 0.41127118 -1.1106333 -1.1749275 -1.7761241 -2.7493715 -0.8588871 0.032595344 6.202915 0.020498354 4.9613924 -0.0408393 -1.7379007 -1.0643768 -2.7531857 -2.3613055 3.4877465 5.5643086 1.1108334 0.42831272 2.7485566 -0.8391663 -4.015278 1.946667 -0.15476668 3.7460294 3.2566748 -0.45975107 -6.70825 -0.35846657 5.4069834 2.7760575 0.5401645 -1.7916242 6.5700164 -2.419678 -0.36932665 -4.5402074 -0.59587896 -1.0725682 0.4326979 2.4122634	Depudecin is a polyketide obtained from the fungus Alternaria brassicicola and having a highly unusual structure of an 11-carbon chain containing two epoxides and six stereogenic centres. It is an inhibitor of histone deacetylase (HDAC) both in vivo and in vitro and also exhibits anti-angiogenic activity. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and a fungal metabolite.
114935	-0.17632513 10.655042 -6.2179513 -8.58877 -4.797531 -6.6564 -6.8023 8.796029 0.33616883 1.3807205 3.3207142 -16.586937 6.485083 25.678452 4.9107394 -12.366834 12.205189 0.6947019 -17.386894 8.004627 -6.7479153 -9.596048 -1.5181288 -18.261662 -6.0052385 2.362723 2.5780795 16.435484 -10.206979 -8.723885 -6.7804327 2.1873732 8.066591 14.309988 3.7404459 13.760741 1.0626392 12.58534 -0.28124392 4.328489 0.7365984 0.7443846 0.07609536 -13.899648 -8.424337 -1.3783584 9.9787035 -3.4403305 3.620846 9.366105 8.09349 0.07347044 6.2327633 16.851187 2.6453032 -0.85893667 -1.560487 -10.614594 -3.73527 0.035514265 -1.3675579 -7.407591 -2.5994296 9.515533 -5.2986484 -0.12689298 -1.7711076 9.152276 2.3399231 -0.17931741 8.526569 5.4417076 -12.785174 -6.2245436 -5.0810146 -5.1988735 -11.115437 12.801177 15.175502 15.987211 1.993725 -11.12323 4.720105 6.143098 -1.2324035 0.31144163 -1.2362101 3.2444313 8.710015 -9.320606 -9.998691 1.14296 5.149935 -0.3560755 0.6485039 4.8646445 2.0895116 1.3941832 -6.3589835 3.810327 -0.69366336 -15.66947 -16.304054 -8.63344 1.1819627 2.6688652 2.8906324 -6.044077 2.0014346 3.4947064 -4.4120355 -1.4631501 -15.386682 -7.7402754 7.0241423 -9.563942 9.771104 0.14794406 3.1749434 18.997631 12.754845 -0.9289783 -13.198126 -6.5888495 12.48193 -16.844893 17.337692 5.6499557 -2.7248747 7.6124644 15.38027 -5.0860596 -16.823557 -2.0067358 21.889242 5.304834 -1.4821943 -0.5821321 23.018648 16.570696 -14.327303 -4.488579 -6.304002 12.389029 15.110279 -18.544682 -7.4104824 4.626081 -16.422562 7.62621 9.388668 -4.006289 -35.520042 2.4426174 -4.116292 -2.2016797 12.926339 11.114599 11.000845 -16.43371 -10.971577 6.465115 -5.1974034 -12.537979 9.346042 -7.8173037 13.24031 9.732108 -0.44161054 3.3279586 -2.6476965 0.21369138 10.560613 -0.8931591 0.2790339 -4.920826 14.94332 6.800371 -3.276144 -0.46029902 13.970137 -5.9995303 -10.251048 -3.4956481 13.174365 -4.3497896 -16.569206 10.3491125 4.7517242 4.5813417 21.169054 8.850222 -2.789962 -5.9941893 -7.1329966 -0.15049791 4.8889437 -3.2309704 3.0317965 -5.8185616 -5.408185 -10.40795 4.616079 8.184561 -8.330723 1.6446841 0.19013411 -3.0214822 14.16462 4.3244653 -0.5745116 18.586832 7.7373266 -1.9516745 15.139089 -1.43953 -4.4436936 3.0939403 4.7594185 -2.8196752 -1.7651918 -10.979353 -14.920754 4.2995033 -21.480326 -0.6660449 11.058218 -6.625939 2.4172897 -8.266562 1.7013998 10.217476 1.7308171 -15.56345 0.57083315 1.9121976 10.917841 0.4733104 4.1082363 1.5667839 6.1937976 -8.68021 -9.64139 -2.4598358 0.64587927 -9.330778 8.565655 4.047147 -4.573462 1.6097958 11.6432495 5.2920437 0.29561248 2.1461647 -6.039269 -0.40509832 15.59504 -9.368744 -0.47363743 -16.648481 4.1056886 -12.983708 -12.03568 8.169142 -14.054011 9.841964 2.5811203 -3.8017633 1.6443238 0.28190252 -3.1533842 4.6780496 12.485354 16.113255 11.907049 -3.5663567 3.4791017 6.0870123 -2.001558 -7.6334505 -15.216367 -7.1670628 -3.9931936 3.7678978 8.534609 -6.4067397 3.1676369 -0.047559917 16.016388 -6.4809856 6.5955863 1.7533643 15.382731 -8.3678875 2.128616 -10.143459 3.6144295 2.933785 5.5413227 8.954023	Coproporphyrin III is a coproporphyrin. It has a role as a human metabolite. It is a conjugate acid of a coproporphyrin III(4-).
11552	-0.6535415 1.1020186 -0.9546618 -0.36908495 -1.8455915 -1.4789346 -0.46631435 0.5250884 -1.9515774 1.6744864 2.131148 -2.6041498 0.25203282 1.8301858 0.004251927 -0.48879963 0.5841609 -0.52562016 -3.0652668 0.5393157 -1.96371 -0.93919057 -0.95166844 -1.0088605 -1.74552 -0.04042408 0.6343296 3.4270554 -0.82172817 -1.3196847 0.20788997 -1.4845409 -1.6741513 1.5502889 3.2405257 2.2111518 -0.09813174 0.61086 -1.0762938 1.067738 0.61614037 -1.4210255 -0.43104896 -0.7654229 -2.4109113 0.12760292 1.3921137 -0.1497496 0.3050983 1.5049245 1.6110469 0.2929044 1.3291504 0.5404035 0.20998067 -0.19148773 -0.16914852 -0.58640224 -0.75462294 -1.2762576 -0.8083482 -1.9169489 1.085675 2.575605 -1.0283083 0.68475336 1.744878 1.3657358 0.80530274 -2.102344 0.31617126 1.8205289 -2.2538767 -0.336527 -0.42065236 -0.01950033 -1.4873616 1.487458 0.88390434 1.912281 -0.932658 0.55235493 -0.04174024 1.8084848 0.43748277 -1.0776383 0.21128851 -0.7159022 2.2088158 -1.1755996 -0.5795675 0.7828213 0.5539212 -0.25899237 -0.86054784 1.4541861 -0.36546117 0.8295735 -0.40350333 -0.02204734 0.6968541 -0.44186658 -0.81682277 -0.23635346 -0.62614506 -0.0022327378 -0.9752861 0.4110116 0.06366621 0.65600324 -1.6684979 -2.022321 -2.98657 -0.88286835 -0.72971815 0.23263976 -0.01641839 1.6742575 0.2082325 2.0971735 1.0364728 1.2229042 0.37758672 0.6588313 0.20347895 -2.9703207 2.5344863 2.3481057 -0.61865145 0.400899 3.3082938 -0.89985055 -2.1554034 0.5399299 0.21453138 -0.998402 0.34111196 0.53220993 3.0195143 1.0029161 -1.1216776 -0.40552604 -0.7565284 1.6439543 1.215201 -2.6607468 -0.5793054 1.1602191 -1.6744164 -0.7150002 -0.45105144 -1.1969626 -3.358042 1.0023655 0.7300837 -1.1969035 -0.3243596 0.85861695 1.8891528 -1.027852 -1.3408666 1.8666848 0.08777742 -1.899798 0.533351 -0.1298197 0.4840834 1.4485822 -0.74874234 -0.4199096 -0.7147691 2.79952 -0.5357825 0.55316114 -1.02111 -1.1361613 1.4959674 1.4970285 -1.9261599 -2.7407534 0.9274659 0.17907125 -0.87282646 0.4386717 1.305688 0.06369178 -1.1647847 0.9143609 0.36480784 1.5529305 1.0828208 2.2642233 0.6976515 -1.246431 0.6256457 0.1249198 1.2022146 1.0958945 0.8576831 0.69283193 -0.18122935 0.024091423 0.733166 0.9054052 0.22683975 0.44344243 0.7909776 -0.26265576 1.1104838 -0.21572495 0.32849428 -0.4645661 0.24061327 -1.2570953 -0.19734907 -0.6347989 0.4959679 -0.16150239 0.5152823 -0.49375337 -0.97835106 0.6766225 -0.8935036 0.5769129 -2.0564697 0.94848275 -0.9054793 0.38948298 -1.9983275 1.2883242 0.7334571 0.5727284 -0.7825907 -0.84349203 1.7650797 -0.6565063 0.73387575 -1.3735694 -0.6929371 -1.2578579 -1.9167942 1.0420259 1.3153425 -0.77957195 0.6199955 0.7173914 -1.1251172 0.43270236 -1.2310851 0.75800836 1.3182367 0.50007737 0.22077739 1.3221686 0.18373457 -1.3800415 1.125989 0.07131794 -0.58879066 1.0064476 0.85744244 -0.4904809 -1.2380729 -0.7770777 -0.05219707 1.5417491 1.9145764 -0.22004154 1.3805418 0.13217199 -0.49721366 -1.6572785 -1.1033411 0.3626666 1.0976199 0.60094774 1.3279408 1.1406175 0.9251154 -1.2379357 -2.9779606 0.95406675 -1.5365136 1.3033504 2.213551 0.2979302 -0.71731895 -0.0029605106 1.8226871 1.6328956 1.3767152 0.44724533 1.4158101 -1.9917202 -1.2243487 -0.99232244 -1.1162457 0.38685298 -0.047176927 0.22450033	3-methylbutanal is a methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives. It has a role as a flavouring agent, a plant metabolite, a volatile oil component and a Saccharomyces cerevisiae metabolite.
31236	-0.8548089 3.154174 0.5870747 -2.3042572 1.0682976 -2.4847376 -3.3181753 1.3293284 -2.797052 1.5226038 1.9186597 -1.8920716 -0.8184925 2.1106815 1.7548953 -1.6629548 0.4235642 0.36146283 -4.3601093 1.9922458 -2.5247605 -0.56327426 -0.7623364 -3.661202 -0.67776597 -0.06156364 -0.62258375 3.6440856 -1.2575142 -2.607788 -0.62761647 -0.6246856 0.35922316 0.9089359 0.6276078 1.8805503 0.9057003 2.8217907 -1.2148211 -0.41062367 -2.480479 0.97104627 1.4151418 -1.4588606 -1.9743115 -1.1431158 2.9783072 -0.8752383 -0.02868624 2.100151 3.3582585 0.1994471 1.6907766 -0.015895624 -1.5029047 -1.2038085 -0.89674807 -2.0737567 -2.490556 -0.6032362 -0.3769144 -0.3082254 0.06359804 1.4720724 0.50173223 0.79511756 -0.73275316 -2.082431 -0.45565456 1.4091188 -0.064252466 1.8232412 -1.1465291 1.5884228 -1.2787614 -0.43095115 -1.5991647 3.8115091 0.78702116 2.1605139 0.9483888 -1.3499913 0.57660764 -0.68761915 -1.3823452 -0.747073 1.4627881 -0.9497528 4.880781 -0.26053262 -0.7128652 -3.1140287 0.5932269 0.08937085 0.8560819 -0.09411908 -0.5974056 -0.4376867 -2.3047013 0.4980163 -1.1699735 -0.05890935 -2.2404819 -1.4599757 0.4127065 1.351267 0.8243439 -1.9219083 1.0715798 1.5636363 -1.2205305 -2.462759 -2.9786036 -0.9219601 2.9954185 -1.903618 1.2028065 1.0422357 -0.43851194 2.7364702 1.2336876 0.18441711 -3.2128994 -0.048276797 3.3875144 -4.410434 2.6464448 2.7972343 0.012866892 0.3179548 3.267004 -1.0601305 -3.0183759 1.6813862 2.8089976 2.5162215 -1.266063 -2.2033145 1.0976276 1.5824919 -2.2547646 0.84749323 0.03589504 1.9470758 5.7365413 -3.9132428 -0.6644881 1.6037501 -2.74745 2.0025053 5.4344296 -2.3772013 -4.5657425 0.9636079 -1.079748 1.2766503 2.1219835 0.620411 2.8662875 -3.4127142 -2.0396843 -0.9504873 -2.6167555 -1.3471059 3.1923804 -0.8317786 5.3206077 2.2890382 -1.9107993 -0.48063105 1.0279804 -0.23181692 2.8666372 -1.0218167 1.569401 -2.4417732 2.7985046 0.5188346 -4.0670414 -1.8189143 2.603154 0.3501724 -3.0919435 -0.41503352 1.6794623 0.94903797 -2.136058 1.473109 -1.2764599 0.29695094 2.8263335 -0.16433316 -0.5631541 -0.3211288 -2.367458 -0.785158 1.333372 0.6938816 -0.20511302 0.38103098 -0.5868683 -4.0425434 1.3291523 2.570067 0.76859957 -0.6284393 -0.8115067 -0.8802101 1.7021842 1.6210353 -1.0531967 2.283006 0.45228457 -0.6368579 1.9070966 0.6027492 -2.1651218 1.7365478 0.6447382 -1.8124588 1.3814621 -3.0098238 -3.0987096 -0.9602079 -4.6326027 -0.13648164 2.1911244 0.10806585 0.46364176 -1.0796169 0.49799898 3.6842656 0.8471342 -0.8209668 -1.6606791 -0.2995203 -0.038660035 0.15242681 -0.40481585 -0.66621625 0.581141 -1.7743334 -0.57867604 -0.87291336 0.54233307 -0.73142004 1.4082706 -0.75476134 -2.0207088 2.0917573 0.8167023 2.6066937 2.8616667 -0.73702586 -1.4933072 -0.6047083 1.6810483 -3.272845 -0.8949188 -2.6853976 -0.95191216 -1.6837356 -2.5413907 0.49807215 -0.7872038 -1.0923152 -0.94519067 0.5421815 0.31165478 1.4181204 0.42314932 -1.0945694 1.3625009 2.3596828 5.940727 0.13253434 0.8507387 0.36154172 0.42427707 -0.42325896 -2.5553231 -3.988705 -2.879957 1.6378 2.859309 -1.3086365 2.4984486 -1.008357 3.0151763 0.5330195 0.6746183 1.4796298 3.5021467 -1.111019 2.2163517 -2.433963 0.0961743 0.49398148 0.8819853 2.6817112	2-phenoxyethanol is an aromatic ether that is phenol substituted on oxygen by a 2-hydroxyethyl group. It has a role as an antiinfective agent and a central nervous system depressant. It is a hydroxyether, a primary alcohol and an aromatic ether. It derives from a phenol.
46173824	-1.3429357 5.601821 -5.0336666 -4.6754727 -9.186474 -10.3330345 -5.677713 0.72130036 2.8246295 5.762241 8.029013 -9.567955 -4.0722265 17.533895 4.593033 0.45059496 11.968378 -1.4433703 -23.433825 7.078415 -9.588914 -17.147644 -9.81613 -3.2317016 -9.063527 3.1021523 -1.5468246 19.265533 -0.6087686 -7.957744 4.827504 -6.458495 1.4296123 10.963082 15.174947 2.83343 -2.569896 6.1719613 -7.639301 -3.9379826 -5.56357 4.1409492 5.226442 -11.053793 -2.5743985 -8.404798 4.5557265 -1.478572 0.35311136 11.897741 11.334947 -5.951519 9.18179 5.099737 2.8867884 8.110157 -4.3058214 5.0614195 -3.3112693 -2.499399 3.5524924 -6.843642 -1.8094527 15.936367 -3.4457538 -4.1198306 9.543878 6.5082574 1.1507125 -0.909143 -2.797354 3.5539815 -9.614943 0.99861103 3.8040164 -2.835841 -6.369343 15.841863 11.079079 11.1784315 -6.191314 -1.4874662 1.7816366 8.651629 4.3557596 -10.351023 5.094618 -6.824398 20.900442 -7.423774 1.6216713 -3.7377605 -3.1233666 -1.3173492 -4.641558 10.922042 -0.08741021 4.437575 -2.6472383 -1.3803498 5.8078446 -11.843675 -12.879061 -4.0977697 9.36634 6.5053787 -4.7993155 -6.1103387 -3.339084 8.222454 -9.899339 -1.9491302 -3.1255307 -2.626265 15.189505 -6.7718415 -2.0333943 -0.019839138 11.705549 11.320894 4.467366 3.4736586 -9.363702 -0.29866174 12.145342 -20.41965 15.977242 9.940051 -8.725442 11.668888 6.8375354 -0.38340977 -19.085281 6.588985 22.142437 4.3800874 3.5294535 2.6402395 15.156288 12.7866335 -6.3337398 -3.5777862 -3.742924 7.8226933 8.730675 -13.283327 -9.029167 9.31143 -11.222055 -3.1144967 -0.11155968 -2.5618572 -21.968433 7.035626 2.660889 -2.6761103 12.121031 6.3336577 4.2388177 -9.001102 -7.6071634 0.695269 -7.4973 -7.592052 -0.15641874 -1.6136612 19.346258 9.03598 -10.412233 -5.7466254 1.4583995 12.23831 6.065238 -3.593614 -4.1887507 -5.678976 6.024162 10.593039 -5.4758773 0.71626276 -2.6986835 1.179963 -12.838159 -1.2460312 7.010771 -0.7728124 -8.14719 7.0491395 4.596568 4.3949084 7.5364866 6.3721843 1.9373944 -2.7259076 1.0196347 0.50580114 9.288156 -2.0855894 2.9464517 3.1683145 4.3172946 -2.379015 7.001574 12.624066 4.355586 1.0461113 1.2184557 -5.8626623 5.082135 4.03229 0.9085237 1.0430895 -3.0822258 -7.3893423 3.1063952 2.815426 0.77189535 1.3765334 0.35864413 -0.09545092 5.9455676 -12.349484 -4.0469675 3.161564 -11.390969 -6.23952 -1.2304385 -0.94347197 0.6236712 2.968902 5.756866 5.744217 6.7329316 -2.205228 3.0320206 -3.0045063 3.260915 1.9571526 -5.5110083 -10.779382 -1.8471823 -7.1065345 -8.862138 1.9098754 2.9193356 -2.4054449 1.1325697 1.1507918 -7.5071187 -6.3625903 9.029732 6.089496 2.2783837 7.755127 -1.2834377 5.014569 7.395522 -8.775946 0.35158774 0.122478545 -7.635849 -1.2841904 -6.576393 1.4655688 -8.527672 -1.0364968 3.553457 -1.7759494 8.220803 0.15854076 4.5042086 -9.302364 -3.6238735 12.358342 16.065437 -0.35648423 3.4888818 5.17133 -3.622158 -3.770461 -18.782589 -5.9621077 -8.378914 10.296237 9.463131 -9.213684 -13.411556 -1.3042979 15.48303 4.7551966 5.019083 -3.6165428 22.152477 -8.013633 -3.6261303 -19.708239 3.6152618 -5.064032 3.0892673 8.834779	19-bromoaplysiatoxin is a member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is carrying an additional bromo substituent on the benzene ring at the position ortho to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a cyanotoxin, a carcinogenic agent and a marine metabolite. It is a member of aplysiatoxins, a bromophenol, a cyclic hemiketal, an ether, an organic heterotricyclic compound, a secondary alcohol and a spiroketal.
135659051	1.1795993 11.460154 -0.035003852 1.6302018 2.7124946 -13.6168585 0.787303 7.3388205 8.924437 3.1728907 4.901822 -8.489323 -3.9318912 13.050986 2.0769904 -4.78132 3.6369455 -1.1712495 -19.179565 9.540486 -7.743585 -8.906492 -12.282059 -2.8564017 -8.643323 1.1307486 -2.261847 5.5495987 -0.81551254 -7.270917 0.2975067 -0.5030527 4.607796 7.0619445 13.141224 1.853295 1.4884123 5.8028107 0.27838296 -3.9496298 -5.0592113 4.4507556 -4.483958 -4.8376775 -7.7580323 3.204014 4.4091277 0.67036116 0.60390997 1.646815 10.122154 -5.094114 4.917312 5.1804805 7.7012606 -4.522037 -2.7349105 -2.5033937 -9.1919985 -5.089475 2.8632693 -2.9011257 3.7063177 6.333331 -4.57201 1.6652777 0.18300582 3.8663268 -0.031658858 -1.1793778 1.5058616 2.6268487 -12.3440485 0.43325454 -0.43454188 -0.9415195 -11.858047 8.127238 3.2337058 4.938 -1.6762725 -7.9001784 -1.9127651 2.6278872 -3.430998 0.79221445 9.649857 3.7635765 6.096642 -5.0597205 -4.2367487 -2.5289803 3.4358282 -0.5960094 -5.0403047 1.9647615 8.59938 -1.6280596 2.4328403 -0.8577515 5.957501 1.494953 -10.871211 0.44485968 3.0432343 -0.7328206 6.18649 -0.032860696 2.3572397 7.934893 -5.903172 -0.74503404 -2.2918365 -3.4795024 13.854066 -2.0127492 0.56076616 -1.3183959 8.776515 6.887086 9.888947 -1.480211 -16.406654 0.85780585 6.1670113 -12.013384 15.920979 6.935586 -2.0876741 10.4309635 4.8087525 3.2491157 -12.587929 9.321746 20.155573 2.227449 9.344092 -1.1610181 12.416718 11.814053 -0.34220436 -1.3516008 2.5892377 6.1152654 16.072748 -4.078114 -4.2519293 15.079402 -10.663183 1.6481652 10.808217 2.3995333 -19.151342 -0.9778778 -2.4127858 3.0726094 13.254537 8.485345 10.861144 -6.765737 -5.8909616 0.98243654 -14.661999 -1.4566814 5.6521416 -8.886367 20.423265 5.087145 -6.8950667 -1.4790809 6.062856 4.9606805 9.67783 -4.2495775 -0.29922274 -1.548108 11.280581 4.751224 4.47492 3.2697744 -4.1010423 -0.9700351 -4.090079 -4.7926326 6.563712 -5.752117 0.544607 -1.7439876 1.8977531 -4.580312 11.574096 5.987513 1.089796 0.1981836 -3.7701387 4.70616 1.5618918 -3.1646252 -3.9665592 -0.3419394 -0.61681545 -6.73728 6.510923 8.685214 6.6767893 5.2857075 1.3912292 -3.6450279 6.929432 7.011168 2.3252645 3.46233 -1.7089337 5.558169 -0.17437884 5.6700573 0.8996531 6.7459464 4.6123357 -3.0280128 -2.7861247 -12.058644 -3.799133 2.816253 -5.774973 -8.584578 -4.0282583 -5.1958313 3.4512632 -3.3875015 -0.75444746 5.8723817 -0.37687743 1.4567217 -2.781782 -2.0455167 7.4515266 -3.2290783 -3.1254318 -2.5044873 1.6699535 -7.2697206 -4.947912 -2.3144891 6.9336042 -1.0622457 2.6380315 -2.6081972 0.6013111 -0.8675016 5.2723083 3.9010906 2.945802 4.159037 2.3734734 7.230321 -0.897558 -12.401398 -3.1228857 -1.737671 -3.2677298 -4.4613557 -3.9925346 0.97829556 1.1166453 -2.0081844 3.0412362 3.3613412 3.6923854 -0.65029526 2.364536 4.056166 5.447996 -1.737805 11.911236 6.8445597 3.18694 -6.224379 -0.05494299 1.509413 3.3689294 -6.1719823 -6.1090016 1.1090027 5.520785 -8.523134 -0.8234273 -3.677249 3.4886594 -1.474841 3.352991 -4.9723835 10.637156 -4.814786 2.5837417 -8.040592 -5.7112656 3.1179845 4.8588824 4.0243235	7-methylguanosine 5'-diphosphate is a guanosine 5'-phosphate that consists of guanosine 5'-diphosphate bearing a 7-methyl substituent and having a negatively charged diphosphate group. It is an ammonium betaine and a guanosine 5'-phosphate. It derives from a GDP. It is a conjugate base of a 7-methylguanosine 5'-diphosphate(1+). It is a conjugate acid of a 7-methylguanosine 5'-diphosphate(2-).
91477	5.1738725 5.6263576 -4.5340834 -3.5741527 -5.2101307 -6.600937 -5.798455 -0.89618134 -0.034731105 8.730415 7.6031322 -10.457918 -0.77970076 12.525171 1.7846618 0.54973257 7.601562 -3.133021 -8.97099 6.2350225 -10.014464 -7.815672 -9.602934 -2.5606992 -9.390182 2.7272513 -0.08237446 18.073061 -1.455098 -6.550477 1.2735345 1.6162447 -2.9999037 6.70584 11.625985 1.846437 -2.8173218 3.9345615 -6.68035 1.8811005 -4.17319 -0.19730288 9.797626 -2.4265392 -3.3148835 -4.7135963 4.0199757 -2.625081 -1.7160602 5.9956064 6.0164976 -3.162758 4.950485 -0.34403485 2.424938 4.7792993 2.5098276 4.488119 -1.6471148 -0.9686629 4.040564 -9.19949 -2.4325743 10.550586 -2.6253228 -0.4028595 3.9897797 5.4986486 2.323969 -4.184543 -4.770548 2.8505025 -6.6167884 -1.22192 4.436372 -6.067344 -2.3440802 10.701867 5.341856 5.727095 -3.400935 -0.74989915 -1.2624164 9.125627 3.196727 -8.339275 5.689367 -4.101 16.904673 -6.892807 3.5770583 -1.9762473 -2.881505 0.98203933 -3.676185 7.872568 -2.6413174 1.8417042 -4.086855 0.38211924 0.16789398 -9.390001 -9.257495 0.3192866 4.2056465 4.0133677 -8.068131 -7.5649323 -6.631285 9.4910965 -10.379289 1.0897087 1.7879463 -0.24182947 5.4705462 -4.8555107 -1.1771767 -0.5574299 5.733559 9.169087 4.412367 4.544231 -4.3910174 -1.775502 6.765124 -12.212021 10.898394 7.2897067 -4.3990135 8.7835245 8.494355 0.2852266 -10.097222 0.37639695 6.8729353 1.8845906 5.9783416 5.812914 10.275011 6.2493644 -8.102297 1.2393105 -0.12043366 6.6337686 -0.25109178 -7.1124325 -6.2554255 4.5795116 -4.7534285 -0.6253309 -5.069549 -4.9302444 -8.590424 3.8642337 4.3080535 -4.2058315 4.5298862 4.6077585 5.796504 -2.9217176 -4.8456864 3.277248 -7.7972307 -6.6243834 -10.612196 -2.8867438 6.5939207 1.4686205 -4.3127646 -2.4148188 -2.3705816 4.878061 0.30424628 2.6996105 -3.1853447 -5.772823 0.20008078 9.536565 -5.7634206 -1.0736841 -0.7706871 7.836139 -7.2276154 -0.7939156 6.864949 1.8074138 -2.612885 2.8163466 3.4123068 6.3464046 7.7981353 8.452734 5.695106 -8.2277355 1.6521314 0.594886 7.3262362 1.5887446 2.596413 2.8948803 3.166889 -0.25083005 6.7773323 7.5111413 4.8833976 5.969945 3.8830519 -1.4727501 2.1442227 5.2128873 -0.8785666 -2.513112 -4.893538 -6.278231 1.7191232 2.2057443 0.5329017 -3.8669145 -1.2307602 1.0592796 4.731631 -6.82079 -4.824266 0.3998236 -2.3131883 -6.3007393 -2.4465322 0.963761 -2.349665 6.05676 0.09822869 -0.3614076 3.9705102 -3.5137029 4.698061 2.6629465 4.6158695 0.16680288 0.860129 -8.195457 -7.7370467 -1.2678733 -3.026598 2.4436243 -5.6221075 -0.49066973 0.043107912 4.694773 -3.2880213 -4.613447 4.3221965 1.0068918 -1.5633796 3.7939034 -1.7871835 6.3908353 6.191139 -2.0285828 1.3314867 3.1067858 -5.9576325 2.2467718 -5.9151015 1.8621676 -4.8708887 -2.600753 1.8627481 -3.0469553 5.229903 -1.0177488 -2.043598 -3.6172392 -5.145738 7.5167255 8.879319 -2.1628509 -0.14357924 -0.64336336 -1.069252 -9.368528 -11.6625595 -3.5214586 -0.30098876 2.6156511 3.0770342 -6.690512 -11.860807 -1.1961747 9.417193 4.279841 2.577384 0.71781015 11.801128 -2.022113 -4.371134 -11.875719 1.6842895 -2.6329577 -0.39417362 4.9974	Cholest-4-en-3-one is a cholestanoid that is cholest-4-ene substituted by an oxo group at position 3. It has a role as a human metabolite and a plant metabolite. It is a cholestanoid and a 3-oxo-Delta(4) steroid.
24778488	1.8448282 11.228832 1.3851187 -6.8491707 -2.1475515 -9.872635 -5.8478575 2.3801715 -4.6121154 6.1447406 7.9175467 -7.0741234 -0.87734175 4.2404 0.20212024 -1.3166819 6.142363 3.476254 -15.549138 5.818463 -5.611036 -7.2966013 -2.4932137 -10.039598 -5.757825 5.975772 3.081813 12.941055 -3.0054705 -6.3619328 1.2764378 -6.457592 -2.8916311 7.427708 14.480428 6.1581836 -2.631902 9.937814 -3.4342704 3.2053034 -2.579433 -6.085057 1.1435182 -2.155842 -9.692422 -0.10964258 -0.3672372 4.1579814 -2.0033545 9.526928 8.468253 2.548065 7.504274 3.5831697 4.0378447 -3.4539528 1.0592773 1.8449804 -1.3532871 -4.8029704 -0.13435706 -9.813253 1.3153698 12.443942 1.1475619 -1.2338973 3.5560684 1.892655 3.604597 -6.5992227 1.3136085 3.3869996 -6.137603 2.4669764 -0.7871106 0.039898943 -6.562141 10.774706 3.2813535 2.7329888 -7.239821 -2.5673404 1.7181737 7.583668 3.5237226 -2.520865 2.6988466 1.1848316 13.332912 -8.162202 2.8603492 1.8225925 4.9802113 -1.2006793 -1.7797381 1.915028 -0.34921426 1.2182589 1.1821128 0.46021795 5.5898504 -0.22741038 -8.0346775 -3.779501 -1.9238955 4.3988543 -3.0986032 2.4973843 1.752329 8.618805 -7.7735863 -1.3685169 -7.636111 -3.8520875 3.9451396 -2.230403 -6.4738703 6.218465 7.146184 8.445104 11.132656 3.0829268 -4.400235 -1.1192136 7.575463 -16.825031 11.465555 13.045588 -6.011605 8.4224615 9.705152 -2.3991756 -7.2927094 4.944988 12.591188 -1.8618864 3.944421 2.840108 14.417248 5.704967 -4.47875 0.022047281 1.6467131 7.2705007 11.69268 -12.944678 -4.500444 11.143512 -8.9847 1.2961638 2.326784 -0.23752128 -12.0287075 2.6779277 -2.84627 1.2300798 7.078216 9.600708 15.403172 -5.7231207 -13.218923 3.8129678 -3.9613686 -6.804573 4.628391 -1.3205463 11.234124 7.743105 -6.6308336 5.645014 1.4543566 10.143681 0.6027236 0.67655516 -2.8859944 0.06908879 13.072474 8.09483 -8.166799 -6.23961 0.013945628 0.8470298 -10.057524 2.2509499 6.8314586 1.7353201 -1.6713754 -1.6303082 6.246412 6.6843634 4.5448084 12.803408 1.2622981 -1.4737805 0.9487137 5.5184574 6.7139187 4.6350636 4.3253603 2.4949849 -0.2134754 -0.8148478 4.5974183 4.3517003 5.532455 -3.0498633 0.083549574 -3.9750822 1.932154 1.1556252 -0.042886183 1.3572417 3.9141502 -8.364872 0.587987 1.0274806 -2.1729617 -4.76227 5.9111757 -4.947461 -1.610581 4.6877117 -4.048231 7.850938 -14.731747 0.3972611 -8.2371855 2.558406 -5.399043 3.9450104 5.164727 1.5430331 -1.1450982 -4.218667 2.2642217 -1.0559906 11.069063 -1.2096632 -8.698398 -5.903815 -2.700943 -3.2013786 0.8242649 -3.650022 5.674625 2.862789 -2.373353 -1.6072662 -4.208413 6.064182 9.527579 1.9629284 -2.9693794 2.95022 4.7697883 -4.4563293 10.234956 -6.6834598 -7.5243874 -1.4634148 1.2619177 -6.4024887 -1.7425938 -2.8109953 3.459414 0.98845315 6.388325 -2.981307 8.989298 -3.7461438 -3.373444 -1.2901586 -1.0350803 1.574687 5.7925024 13.032125 -1.7852397 -4.354487 5.6765146 -4.7102804 -7.7222853 2.2839446 -2.1757522 1.3615922 8.834234 1.4429213 -2.1587238 -3.9851582 9.612535 5.4114537 4.6081448 -1.0701714 11.105867 -3.0445333 2.1873662 -9.758058 3.5568693 -1.4499546 3.9324956 4.755608	Prostaglandin E2 2-glyceryl ester is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin E2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, an alicyclic ketone, a secondary allylic alcohol, a prostaglandins E and a tetrol. It derives from a prostaglandin E2.
53239804	8.154238 19.258139 6.9054656 -7.733001 6.450209 -24.031904 -4.149298 16.307407 5.105687 13.4824505 17.227104 -13.805636 -1.4995837 6.248564 5.1613235 -11.337096 5.6173677 -1.1269481 -30.624535 11.769364 -21.460623 -19.690428 -18.232304 -16.671755 -16.179192 7.6485605 4.7328763 17.052471 -8.52081 -16.502422 -1.9766563 -3.8150089 2.2359293 15.691663 18.046646 8.696701 4.0782456 19.697111 0.12786508 6.895813 -14.352158 -0.33063507 -3.1732404 -8.386368 -17.74124 1.8277301 8.470823 -0.63756675 -4.28362 7.6234107 22.831099 -1.0669675 13.766602 11.095457 18.633633 -5.101049 3.5602176 -2.8974702 -9.232866 -11.432051 5.7911425 -12.1622505 9.167662 12.8848095 -3.2964208 -0.46432948 8.143125 1.5070596 6.0001745 2.2316358 1.1835089 7.980762 -20.125162 6.8759027 -2.3023157 1.7131724 -19.5411 6.8587837 6.2697606 6.1930785 -8.529581 -12.188147 -2.0364113 7.828229 3.251213 -2.8013203 11.982992 9.194411 15.606593 -8.44605 -4.2093425 0.25615618 6.274505 4.0546875 -8.195234 1.0427501 15.856585 -2.3470955 5.5405746 2.9272845 9.707399 8.081986 -10.932935 -2.064683 -4.0603514 -3.5257282 0.5062483 -3.5175722 7.7163835 22.25191 -18.46079 -5.3267198 -13.106139 -2.1700654 15.334694 0.9332054 -2.122846 0.52418077 13.649897 12.8721285 19.8581 -3.6345356 -24.567867 -1.7723664 11.603648 -23.729456 29.182669 16.337816 -1.5458028 21.083818 13.602789 -0.35776904 -18.283867 19.415237 24.971727 2.5117123 7.860096 -0.2856053 27.872353 16.01744 -0.41541833 -6.27115 3.0170496 17.236366 26.992313 -23.257471 -4.238324 26.12684 -21.376457 3.3808017 14.5636015 2.1909711 -22.891289 0.96628577 -5.474681 4.778203 18.478706 20.250444 23.242746 -11.221008 -15.232682 3.0618308 -20.174227 -11.661682 9.589784 -13.13452 26.946218 12.150064 -19.723898 -0.2952702 7.4171653 13.23089 11.571327 -6.4255624 1.3469185 -6.6967826 24.56693 11.068991 0.6392987 -7.2310305 2.841429 -0.71054184 -8.268042 -2.791932 12.299308 0.6381329 -4.2906985 -2.365376 3.0925531 0.19744197 15.003626 13.921052 2.7533097 -2.8996618 -8.335188 3.9043899 3.6349351 -2.5928128 -3.1159413 -2.2129524 -10.810024 -11.340721 11.307165 18.03136 2.251641 3.8167408 3.0833747 -2.1152415 13.200583 14.232096 1.8894441 2.3085825 0.5792097 2.764224 -0.090700984 10.894783 -5.234878 5.547679 13.389122 0.07142289 -2.487769 -6.0503187 -10.142451 8.04575 -17.492533 -9.7888155 -3.8836186 0.55964553 -0.064603366 -2.644176 -0.8723972 13.126779 -6.5938234 -7.9205427 2.269646 2.1688414 19.190388 -5.329441 -2.723225 -4.6218133 8.331772 0.55398613 -1.6140678 -6.9006453 12.991223 -2.1944098 3.5966048 -5.504076 -3.8650672 -0.9817591 15.007272 8.144071 5.264615 -0.70147115 -2.7471838 7.831412 6.012891 -18.533815 -4.685866 -5.4951816 -0.0011712909 -9.604045 -2.6769624 -3.9857435 7.573505 -3.3423193 5.290301 3.6019552 10.352407 -7.0707517 -0.23192163 6.344597 15.975545 0.7992207 22.241835 4.8264246 -1.0668889 -13.3399315 0.10964981 3.7055545 1.7211334 -6.3353343 -8.62147 0.19518664 13.827045 -8.233308 0.65320283 -8.627593 8.309964 -5.387879 18.694813 0.9820904 15.075364 -6.9302764 4.540956 -17.891783 -2.6541047 9.202345 6.43647 8.846751	3-oxohexanoyl-CoA(4-) is the organophosphate oxoanion that is the tetraanion formed from 3-oxohexanoyl-CoA by loss of two protons from the 5'-diphospho linkage and two protons from the 3'-phospho group; major micropspecies at pH 7.3. It is a conjugate base of a 3-oxohexanoyl-CoA.
446925	10.270381 8.64361 1.850927 -15.003802 -10.637201 -11.55732 -14.530078 3.0407643 -13.364917 17.560236 25.593933 -9.5115185 17.752842 7.0208163 10.592808 -14.706968 13.481057 -0.38747656 -23.307302 -1.2514532 3.0513525 -10.390414 -6.437693 -16.176722 -14.050267 -1.8777944 15.856257 31.349783 -7.344982 -15.860984 -4.51585 1.6020155 -3.3408198 3.9074168 24.96604 10.375555 5.6680684 1.2133529 7.6261067 1.98563 12.208121 -2.3459973 0.17285562 -8.87651 -4.033191 10.117236 -2.520138 -1.7142992 -1.2462599 -2.3070292 15.04027 0.91539323 4.3900704 10.52179 3.0866604 -2.3750765 -8.384084 0.7781297 2.9556935 -11.2087145 11.214511 -3.7084248 -1.2014368 15.684727 -6.521678 7.8034773 6.5930357 -1.4898181 13.128468 -11.510484 16.647156 2.3175683 -23.883896 -0.05821634 -8.406113 -1.3718436 -18.767052 9.937892 9.383302 3.9118183 -9.391642 2.1104667 -3.2477474 17.765442 2.5389376 -2.4656549 -9.226522 -9.743929 10.997884 -2.86825 0.8015131 2.8451457 15.013627 5.056867 -2.696513 -0.30901134 4.2553825 -2.070008 -2.012354 -1.7075484 10.017647 -5.631261 -9.861207 -4.057217 -6.100282 10.90538 -3.945526 -1.7973722 9.187896 5.546878 -3.7783244 4.3278294 -23.137323 -13.168178 -2.6333694 -8.6952915 -11.072773 15.453529 9.721555 20.671177 16.191223 -3.2983654 24.301863 4.8787446 8.958403 -26.09425 14.813839 13.361343 -4.8234215 13.660335 5.2911053 -4.0010443 -18.298418 10.631584 12.109635 -7.680517 -3.7823808 -0.72216815 29.507685 17.466541 -5.2657743 0.09979187 1.9613435 11.2108555 11.663516 -39.72501 -9.640642 7.878838 -13.843913 -5.3248343 -13.584768 -1.3167231 -19.83936 12.57862 13.534359 -10.422856 -3.887502 16.58201 24.708366 -9.691331 -19.561316 13.367896 3.482829 -13.215479 8.990212 3.377894 1.459226 22.431435 -12.253574 1.4929712 1.5756903 25.024555 -4.1534057 12.219051 -10.800185 0.18908866 19.154325 12.77841 -5.8512564 -6.45641 4.3206205 -1.2108979 -18.033167 -4.1142673 5.1041393 3.7306185 -17.558733 1.6139503 -4.0808263 0.39866608 6.438118 18.236858 10.471245 -7.4052777 13.043688 11.056637 20.571976 -5.608912 11.469181 10.3980055 7.87301 5.5618405 1.5569587 4.9610286 -5.3900304 -6.77509 7.2157216 -12.292355 10.240271 -6.3201513 -7.023661 8.789987 9.4656315 -10.613579 10.650827 -4.9465075 7.1886725 -8.536334 7.522638 0.30358556 1.8330055 17.80412 -12.560179 4.018422 -14.566363 14.210246 -6.3925247 3.97832 1.9126142 10.714197 2.026128 8.064234 -0.782114 -10.301406 3.821179 -5.726984 -3.7487445 -13.97746 -12.013405 -19.614157 -6.352585 5.8519173 1.2869079 -8.820284 -4.928645 13.622173 -6.260476 2.4510581 -8.884313 13.938905 4.505758 3.4451864 1.6540716 2.2345588 1.8396945 -8.846714 9.917945 -0.733495 -6.8509445 -7.6368837 -0.121234134 -14.0316925 -11.147901 -2.3247266 -5.2946105 15.364088 14.84677 7.19495 10.076456 -4.1607747 -8.879072 -8.724561 4.619759 8.231358 -8.499796 10.528212 -1.11652 13.291524 7.7008495 -0.82381415 -22.174608 24.836958 -9.410879 -0.9641009 5.2528076 3.465228 -1.2464343 1.4039465 13.075356 15.197059 12.331742 8.183781 1.8779652 3.9765832 -5.1930447 -6.479269 -1.0282735 8.290877 7.0926075 4.0967627	Lycopene is an acyclic carotene commonly obtained from tomatoes and other red fruits. It has a role as an antioxidant and a plant metabolite. It contains a carotenoid. psi-end group.
21393851	1.2959795 4.3853674 -3.1692705 -1.8846774 -0.43254662 -2.7382567 -6.700541 0.034191106 -0.8624472 -1.6093929 4.299668 -3.8336627 -1.7068903 6.9920344 0.5716805 1.3671217 4.7348146 0.89603245 -4.566409 4.078366 -4.0663877 0.44938028 -1.5433099 -3.2574053 0.038048744 -0.7467842 -1.6621301 6.545677 0.067287296 -0.69471025 0.03499742 -2.0323513 4.357889 4.138069 1.0734122 2.2357848 2.4997137 0.037261065 -0.6055142 -2.2038596 -2.5085742 -1.2527373 2.1042047 -3.5538802 -0.43527493 -1.7393969 4.628989 -5.224645 0.57826674 0.65250117 2.0115228 -0.84038115 3.0300374 1.3811665 -1.0804969 2.593918 -3.318386 -1.6476057 -4.533505 -1.0892198 0.5886991 0.5943063 -1.2976848 3.3406863 -0.36134344 0.6389785 -0.124096975 3.0242345 -1.8060064 2.5665092 0.46012118 2.6601162 0.64289445 -2.4736547 0.6868353 -1.7038169 -0.33340478 5.22318 7.343789 4.706222 0.79917634 -2.450265 -1.2280626 1.7042125 0.1911507 -2.849475 0.08821638 -1.3870754 7.761259 -3.066616 0.25334737 -3.3603914 -0.76754475 0.58811074 -2.1589477 4.606664 -3.6839359 1.559884 -4.090533 1.0860971 1.7822082 -4.441346 -5.237446 -1.1117153 2.0765247 1.3399636 -0.46049368 -1.2828355 -1.1113733 1.870978 -0.94536746 -2.600914 -0.33031034 -2.333579 5.181745 -3.5534728 0.6569545 1.8131311 1.5056119 2.8569899 0.65706235 -2.2658105 -2.4627635 0.8846963 4.082058 -2.9167316 3.6661992 2.4981503 -0.23141095 2.1925435 1.8611455 -0.561932 -7.116506 3.505971 5.621854 2.5640717 1.3614717 -0.16972345 1.4825733 3.0768397 -0.39823195 -0.5442115 0.82809913 1.1608403 2.1082826 -3.2519224 -3.4402726 3.5977042 -3.6291032 0.10010041 2.429636 -2.7124627 -5.125201 0.09764173 -0.71973616 -1.325173 3.029212 -0.24483396 -1.5823935 -2.8056715 -0.5997891 -0.65448606 -5.417398 -2.306879 -0.5912743 -4.359384 6.754379 2.612514 -2.0103357 -2.1316671 -2.874294 0.07304432 4.7915826 -1.9097947 1.0986423 -1.905008 -0.39384145 -0.59922266 -2.8881187 1.674916 3.4842815 1.322736 -2.7137234 -2.0984912 3.754754 -0.7786617 -3.207342 2.5971434 -1.4685825 1.4265567 5.6663604 0.048281603 0.8991153 -1.4487739 -3.8844132 -0.80719167 1.4496025 -3.248534 -0.91416216 0.1709407 5.381881 -4.9159036 2.3619235 -0.15354957 2.4012983 2.7529602 0.29432544 -1.6465611 2.0458732 1.1478418 -2.5235817 3.5431893 1.7680694 1.6354432 3.1460505 0.581522 0.7447542 -1.6851538 -3.9118676 0.6488229 4.897808 -6.7180476 -2.6817002 -2.7702155 -1.5581223 -1.5405846 2.448553 -6.399209 1.1271049 -2.1464856 2.7349298 2.4177566 2.8401785 0.17810854 0.58001715 1.3581454 -0.36264908 1.0832173 -0.99712765 2.196352 -1.1755711 -6.7831917 -2.8353155 2.09651 -3.4203513 -1.1166794 3.6611218 2.374362 -3.3761044 -0.68196124 1.4089359 3.8148317 3.9828234 -1.9975574 -3.5142345 -1.1938046 3.7143703 -1.3578029 1.9694654 -4.1029496 -1.3084481 0.19333415 -2.8152044 2.2711554 -5.8670588 -2.132454 -1.78622 0.6426243 1.6529236 3.1261356 2.1691718 -3.3233523 0.23868631 6.633539 6.2284584 -4.919914 0.5627879 3.0308359 -4.7440434 -2.2325025 -8.138373 -2.7749472 -4.1773863 3.372797 0.09057196 -1.2565194 1.1307784 -0.6271199 1.289177 -1.5296551 0.51695794 1.6070324 3.7481925 -3.541917 2.4835749 -2.0396523 1.3489481 1.6312459 -0.9015708 1.7844642	7,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline is a 1,2,3,4-tetrahydroisoquinoline having chloro substituents at the 7- and 8-positions and a methyl substituent at the 2-position. It is a member of isoquinolines and an organochlorine compound.
71296216	5.9992127 10.023379 4.247423 -11.300453 2.7613602 -9.642187 -5.1367 9.535835 -8.187385 6.041631 12.01026 -11.260778 1.3901925 -3.5289702 -1.6348962 -7.303425 -1.7028182 7.5178323 -15.451482 0.4664791 -10.742156 -7.8601522 -2.0403914 -17.614725 -6.4730816 11.041496 1.8303123 11.602916 -9.3856945 -9.283465 1.109252 -7.906201 -1.8652105 9.215427 11.935794 9.54036 -5.4659615 19.03902 -4.0373135 9.863419 -4.5188203 -12.714571 -1.4838119 -4.179385 -14.644433 1.5341384 -1.6563729 3.931894 -2.5140328 7.659367 13.132418 5.128759 10.0378895 8.472043 8.831025 -10.337206 2.6646633 -1.4654342 -1.4774129 -6.395559 -0.9059827 -15.864012 3.7747808 17.694815 8.825997 1.6362066 0.9976251 -2.7410107 5.6059365 -4.054225 0.037247553 -1.1885725 -8.915385 7.1446524 -3.8092232 1.7565832 -4.729006 7.701472 2.2104018 2.652118 -9.898661 -4.0278015 0.5878595 9.580992 2.2427447 -1.428966 6.4166107 5.3034515 17.93684 -7.66393 3.195031 8.323716 7.832308 -2.7641873 -0.6233516 0.9062475 4.59533 0.0011976715 7.794364 10.472825 9.357169 7.534293 -7.8287463 -1.8294073 -12.408878 5.094793 1.3822322 1.8231415 6.2536 13.738541 -9.647127 4.734459 -12.050979 -2.4656677 4.360107 -0.21446854 -4.629738 4.783426 9.905637 13.277767 18.785187 4.6367583 -12.315789 0.23493965 7.9444084 -22.095976 12.705364 17.685564 1.4623257 10.6206455 16.578434 -8.101834 -7.140495 7.281852 11.439958 -4.4418893 8.061461 2.3715236 20.333853 -0.15820251 -7.1842756 1.0458561 1.1948919 8.68954 17.013226 -22.555986 -5.769886 17.479868 -12.533784 1.6537136 5.2723103 0.19799897 -11.907235 3.1143622 -6.7548633 4.8663926 8.347873 16.346085 21.344591 -2.008352 -14.672498 4.8694315 -9.381579 -11.277075 11.968249 0.04799886 9.594541 11.989639 -9.423688 9.825106 6.2860003 15.544979 -1.3217151 -0.18507804 -4.6824794 -1.8223832 21.799313 9.17613 -13.923499 -19.50839 0.8522815 3.3488002 -8.160067 1.9789811 10.097418 6.2993903 -2.0444744 -0.20602335 8.407114 12.853335 3.8770175 19.795473 -3.3220332 -1.8477007 -1.7084377 2.0416312 2.998025 8.691626 5.265861 1.2495644 -10.329957 -2.3636158 6.247802 6.557343 3.6155481 -8.560668 1.0220684 0.7713129 3.1353805 2.4191446 -5.515748 -1.8821406 6.9616795 -12.2340145 -0.6624948 -0.44972795 -8.414438 -2.1295211 13.928146 -4.3109736 -5.7777348 7.8289185 -7.36675 7.179851 -24.76732 1.5497671 -7.520799 -0.10262997 -9.935521 10.377474 -0.6697256 3.8661268 -7.587632 -6.4243317 2.5524082 -1.2601255 16.269114 -1.1913851 -6.6675167 0.06454532 0.13055676 -4.197446 5.3488574 -5.778402 8.206777 5.554049 1.9765022 -3.3624666 -4.7619033 11.511615 9.170994 -0.75556487 -0.30234408 3.3964312 2.4761465 -5.0067134 9.26636 -10.267711 -9.654243 -6.3435044 4.462863 -7.4582143 -1.3307122 -6.79591 9.289082 -0.5228774 1.9253083 -7.9777603 12.107049 -5.981055 -6.442996 -4.282036 3.2029471 1.2127621 3.7208352 16.743193 -4.491119 -7.2841363 10.450022 -4.1395426 -5.2168956 -1.5524172 -5.6776648 -1.3423054 14.389818 5.007309 2.1871738 -2.1918585 9.435564 7.890194 13.879931 3.9650698 9.363725 -2.7881286 5.303675 -9.511659 4.3495693 1.8849511 6.706518 7.429429	N-dodecanoylsphingosine 1-phosphate(2-) is a N-acylsphingosine 1-phosphate(2-) in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It is a conjugate base of a N-dodecanoylsphingosine 1-phosphate.
129900395	2.604116 2.617031 -1.8226321 -2.1192248 -3.6097128 -1.3814836 -2.2577436 -0.0015351069 0.85922563 4.176562 2.2571015 -1.4431891 -0.5522478 5.0413733 0.26846737 -0.69124496 6.314539 -0.7928555 -3.6914945 1.4443318 -1.3764763 -5.6210637 -5.641926 -0.64849627 -3.521162 -0.66008264 0.5938368 6.8154364 0.20727968 -2.0635357 0.65463257 0.20620649 -0.17479572 1.9366156 4.5286255 0.028350027 -0.41319993 2.586345 -1.7703891 -1.0440414 -1.0662613 1.9670153 5.4727716 -1.4717404 0.61695987 -1.4440851 0.45507962 -1.4073528 -0.74448264 1.8973122 2.9912753 -2.5434906 2.0922787 0.6896205 0.9535124 4.571027 -1.054499 2.5579612 -0.021021813 0.27607653 3.0099113 -1.8054014 -2.1559508 5.701335 -1.4603221 -0.008338571 1.6039506 1.5714164 1.504602 0.036679883 -0.84687066 1.2787728 -2.763628 -0.7934349 2.232981 -2.109314 -2.633327 4.973156 2.7220855 2.3390088 -2.9900928 -1.1352133 0.531168 3.955279 1.5999123 -3.3941014 1.4128855 -2.588616 5.8497405 -2.684775 0.96589804 0.37537304 -1.3914368 1.6428235 -2.5269687 1.8837681 -0.338457 0.18258661 -1.1916337 -0.81854624 1.5241936 -5.547661 -4.884867 -0.6505686 2.9554472 2.2351682 -3.4998965 -3.377709 -1.2062256 3.4872932 -2.6222165 0.40034387 0.6099184 0.42324293 3.2138426 -3.1076665 -0.057534046 -1.0594121 2.9412136 3.9116518 0.5188801 1.4558159 -0.9521524 -1.2470963 3.2566607 -5.5715213 4.4850855 1.1475067 -1.9363004 3.8032217 1.0078849 0.619458 -6.153974 2.4274466 6.5859876 1.7930198 1.838195 2.557197 5.0256276 4.2986727 -2.265625 -1.229675 -1.1157719 3.3743792 0.37715036 -4.4984603 -2.4510317 2.01786 -3.19343 -0.4238091 -2.4454691 -0.24777429 -4.311849 2.1822038 2.2907176 -1.4836372 2.3326752 2.637367 2.3423164 -2.6324315 -3.0503826 1.590249 -2.296406 -3.6037822 -4.037314 -0.6579728 4.513413 2.6216323 -3.06297 -1.50034 -0.6642516 2.6698663 1.0060238 0.17455278 -1.9707252 -1.2541813 1.1810218 3.5760858 -0.35650164 2.3237724 -0.4996193 1.3062701 -4.3729715 -0.76258343 2.484906 -0.52239096 -4.1289005 1.3686612 1.2548705 0.7166345 3.0394607 3.2112641 1.7372916 -2.035124 0.6300171 0.2152443 4.340251 -0.39912304 1.2165139 2.081505 0.03329143 -0.88674045 1.8210843 4.148731 0.7232387 1.1288171 2.0472953 -1.1238365 1.3766958 2.288865 0.5277602 0.434375 -1.4167941 -3.3066223 1.601904 0.7552784 0.49147326 -2.2140727 0.043842077 1.5147517 2.113931 -0.13729191 -1.7273893 0.5539156 -1.8297997 -2.1607244 -0.5635154 0.88384044 -0.31706774 1.7153858 -0.039982438 0.06810242 3.2183533 -2.1228096 1.2358696 1.6842005 0.3353332 0.042443886 -1.5273744 -4.810502 -0.52860266 -0.8997332 -3.1353238 -0.31575263 -2.2252896 -1.3458725 -0.30975297 1.8161899 -1.4026328 -2.5931573 1.8080676 1.7893524 -0.14528877 1.3582938 0.0012564212 2.0518708 3.2780874 -2.4245446 1.2916013 -0.28074133 -3.3097427 -0.9462572 -2.523595 -0.5186604 -4.0940704 -1.0236568 1.0019984 -0.3546328 2.3984768 -0.50189567 -1.0796869 -1.1860225 -0.8825783 4.5071607 2.3627944 -2.2729056 -0.7181559 1.2527078 -1.8370703 -2.947961 -7.869577 -1.4248033 -1.9657054 1.8773308 -0.011199594 -4.417626 -4.8710084 -0.47562182 5.524806 2.552345 2.106021 -1.2111281 6.3324094 0.9080785 -2.5971425 -6.2941375 1.8148752 -1.4724536 1.3709906 3.6822155	(4S,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one is a (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has R configuration at position 7. It derives from a (1R,4S)-1-hydroxylimonen-2-one. It is an enantiomer of a (4R,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one.
46906032	3.0929406 7.069709 -0.5593916 -9.325128 -3.499089 -5.1796446 -4.219576 6.338371 -3.0534506 8.608909 10.472141 -5.625266 4.536997 3.3322 3.2496789 -7.625797 2.9751332 1.0798383 -14.611808 -4.3842826 -2.746945 -7.133847 -5.8366833 -10.40762 -6.7840343 -0.6218746 2.5124738 16.138107 -6.3319545 -7.489605 -2.16941 -1.23491 0.67013943 3.2865572 11.200376 6.241146 0.206541 7.7623982 -0.8840671 -0.54672694 2.5215802 -3.1011405 -1.7168283 -9.108384 -9.147491 4.4919868 1.8657771 1.2699181 -2.1563945 5.0039086 10.699051 -3.5283263 9.547414 8.960636 7.7954626 -4.160101 -2.1389048 -2.949052 -3.9679732 -8.159428 5.610094 -8.138589 3.003697 12.67157 -2.696505 3.6282928 4.8707623 -5.277998 9.402017 -0.14607331 4.7402415 5.7096453 -12.25572 3.1061938 -4.12696 1.9039254 -8.825824 4.072031 4.924287 -3.302887 -7.0222054 -1.7606044 -2.9424984 2.8687296 1.5216157 -1.0601757 4.785068 0.9335079 10.369229 -2.1739893 -2.2815647 2.6754851 9.035526 0.0064260364 -2.010797 1.5735122 8.255301 -0.774243 5.6492486 -0.48476344 6.1568375 0.33257106 -8.14219 -5.767313 -6.7211185 2.668266 -1.1022291 -2.5083747 6.2323856 6.8956194 -6.011818 0.22924253 -12.260708 -1.5273551 0.52126783 -2.6122377 -6.2205 2.2032099 6.821506 11.436642 11.916952 1.2488418 2.7556913 3.4107206 3.456573 -17.60648 11.612222 12.296055 -1.5942682 10.246472 7.5637493 -2.1601994 -10.795324 7.8481455 11.22876 -1.7332869 0.42664152 3.363709 20.427452 8.742289 -7.277795 -0.9921454 -2.4854734 7.935971 9.815661 -24.824657 -1.4044834 7.7334538 -14.478154 2.7993417 -3.1173992 1.1122128 -16.366793 4.9303026 4.140672 -0.10959038 7.9114723 15.38062 17.817802 -6.397159 -15.136715 4.340953 -4.707995 -10.218116 4.854599 -2.365484 4.4969177 9.25838 -10.132524 4.2990923 6.6670117 12.560235 -0.2243707 1.1644661 -6.62926 -4.2145457 15.383248 9.890106 -3.6852717 -8.239065 -0.53475916 1.184444 -9.390333 -1.3992447 8.109638 3.0455372 -3.4319468 1.0184927 2.0297587 2.7775774 0.9551023 15.639997 3.9028351 -3.2298958 0.040450588 1.2831111 7.381762 1.0470561 -0.007944437 4.2204947 -4.3884983 -0.1371743 5.939238 7.4291825 1.0646337 -1.4674338 2.200458 -3.5929217 3.7457235 2.886223 -6.4715905 2.096938 -0.17493844 -9.183801 1.7993069 -1.8734154 2.8930013 0.055607237 11.802404 -1.670644 -1.1034566 8.823437 -6.9970617 5.9843583 -15.020201 3.6000683 -3.9095123 3.1249864 -1.7805363 2.8284998 1.1463904 4.975766 -4.499289 -7.192311 4.6138163 -0.050532497 7.067515 -6.2157393 -5.6277237 -8.390635 0.7435054 4.2727046 1.3791726 -6.3764076 2.6967604 4.1841164 -0.8214655 0.6087239 -2.3405092 9.222775 3.6521173 -0.2522976 1.8081824 0.43580896 1.3517234 -3.409934 5.463107 -9.110512 -2.959486 -2.148383 -0.30801204 -10.0325165 -2.402891 -1.5374105 3.0219238 5.512688 3.3076036 2.6918187 5.9992566 -4.455794 -3.8765845 -1.1620859 5.202445 1.5076902 4.799387 10.649164 -0.4418354 -3.430276 5.664399 1.5965056 -8.270303 6.6813445 -8.592659 -2.2603579 9.27218 -2.479939 -0.43803662 -2.497151 10.502538 7.0947595 10.167554 3.9781568 8.127001 0.5026608 1.3923526 -7.762669 -0.6812658 5.576642 3.9893844 4.4677906	Sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-) is dianion of sn-3-O-(geranylgeranyl)glycerol 1-phosphate arising from deprotonation of the phosphate OH groups. It is a conjugate base of a sn-3-O-(geranylgeranyl)glycerol 1-phosphate.
86290110	-1.5652143 6.92541 -3.8356853 -2.2471368 1.9752858 -7.295937 -11.989431 1.5075533 -2.343586 0.44131663 7.1900806 -6.268678 -0.4964636 9.699956 3.6735651 1.3169036 3.198451 1.752127 -9.971491 6.0437775 -7.7423162 -0.0045575052 -1.2684424 -5.475975 0.6778514 2.0963335 -3.8706393 9.060578 0.029165536 -4.3460097 -0.5323331 -2.7656436 6.566948 4.7225804 0.47063845 3.1561122 4.721108 1.6571938 0.58468306 -2.2370787 -5.539131 -0.8833877 4.0114446 -4.9383593 -1.0184906 -4.6096916 8.005092 -7.7387447 -0.9792944 1.6292093 5.511877 -0.4694767 6.6301785 2.524932 -0.36104542 3.476907 -5.246731 -3.479268 -6.3599744 -0.44349006 -1.1121927 -0.030719176 -0.68151796 3.0842066 -0.901073 0.4425346 -0.72960395 2.5528593 -2.0635443 2.703085 0.8054345 5.1453967 0.4135511 -2.1692092 -1.3240614 -1.5621619 -3.404897 7.0212317 9.44644 7.788948 3.5193255 -2.7981179 1.2041881 0.8478527 -1.7929611 -2.9869034 1.3701063 -1.6440593 11.123055 -3.509871 -1.0930138 -8.213155 -1.3332597 1.3150328 -0.6696078 3.4874744 -4.531164 2.3233683 -7.403743 -0.48722067 -0.6108458 -5.636005 -6.9032803 -2.0543702 4.2602353 0.37780088 -0.77247584 -4.000862 0.13700585 4.0555778 -2.1600428 -6.3586583 -1.372899 -4.2391243 7.4994745 -4.968869 3.8158493 2.2700744 2.2310083 5.5923357 3.5028071 -3.565903 -5.519863 -0.77589905 8.570127 -5.9962826 7.0765386 4.5847583 0.8175236 2.8731272 2.8617113 0.7400371 -9.82894 2.972993 9.967102 5.903866 0.20604812 -3.0999784 2.5816512 6.0291686 -0.8240887 0.08414242 2.4557974 2.485899 6.850811 -7.8175607 -3.7341278 3.6477475 -7.337803 1.7263529 7.943277 -5.117692 -11.186098 0.39221644 -0.46503228 -0.35133523 6.549774 -1.5375578 -1.1258962 -7.459212 -0.04285469 -1.4541404 -8.144467 -3.5059412 1.3478292 -6.205332 12.731986 3.7800982 -2.4127386 -2.9294577 -4.018903 -4.1234946 8.020291 -2.9641023 4.376465 -5.412194 0.30863297 -2.4471574 -4.1568513 2.5986176 6.2770634 1.3200337 -4.893616 -3.5587208 7.5633316 -1.0352011 -7.4295564 2.851956 -3.7265937 -0.5570711 11.386047 -1.9022912 -0.018083774 -2.3568287 -6.2072935 -2.6386454 2.927465 -4.40533 -1.6330314 -2.0498543 7.356385 -9.617722 4.2447443 1.9093006 1.4431015 3.2155492 -0.29725662 -3.077733 5.9929075 2.4097764 -2.3816364 7.9374743 3.4087448 3.6529868 5.6998715 1.9657965 -1.5774533 0.9818397 -4.258965 -1.7763393 6.993092 -14.09113 -6.7995768 -4.302522 -4.7409816 -1.5582143 5.097974 -7.682268 2.8344674 -5.1679316 4.096475 8.347602 4.9057264 -0.0051658154 -2.4216442 1.4139222 -0.6068982 2.526387 -0.5274004 1.0299307 -0.8487174 -10.161745 -6.3700876 3.150976 -3.1395345 -2.0019307 7.234523 1.2066741 -6.158194 -1.3803474 2.7383618 8.272446 6.663482 -2.001655 -4.6799684 -0.26349702 4.802173 -4.2672954 0.04996887 -6.2401295 -2.4417284 0.8472442 -4.516787 4.857041 -10.446148 -4.2413473 -3.4529703 0.5230821 1.1953801 6.021993 2.3043888 -3.45075 1.7099501 10.6211815 12.487232 -7.221909 4.3328753 4.8034015 -5.3004985 -1.8708249 -8.772228 -8.811943 -5.3729897 6.659441 3.0658102 -3.1807847 2.3764846 -3.6813188 3.0090394 -1.1033449 1.3272158 3.2104268 5.363757 -4.941117 3.8775847 -2.9370608 1.461065 0.84892935 0.22612606 3.0527005	(R)-eberconazole(1+) is an organic cation obtained by protonation of the imidazole group of (R)-eberconazole. It is a conjugate acid of a (R)-eberconazole. It is an enantiomer of a (S)-eberconazole(1+).
447043	-2.3512695 5.724458 -3.1614075 -1.7290006 -7.6830773 -13.033751 0.8052565 -2.563219 9.857359 10.492426 6.7358522 -6.0712013 -11.84223 19.730572 8.206432 0.036857158 18.306122 -7.841206 -31.970703 13.602385 -7.558132 -24.312925 -14.421876 1.6407516 -13.219673 4.120484 -2.4012709 16.599567 4.3995724 -15.833215 9.587858 -4.021053 -4.476705 16.264599 28.005028 -3.8742385 -7.980482 16.227184 -9.057889 -6.8488846 -13.122301 12.448375 6.4647307 -9.722871 -1.4052523 -6.7957344 -1.0411656 1.2916243 4.5974364 21.091751 10.478518 -14.573343 14.895182 -2.305121 13.557117 10.607186 -8.81522 13.417387 -10.578064 -0.84843993 6.950363 -6.476635 -1.7720783 27.176968 -8.52206 -6.0294476 7.85223 9.880855 2.2332535 -10.320604 -11.345152 1.5774609 -21.351551 4.1376047 5.538664 -7.072055 -16.300596 18.82022 5.642355 11.55694 -13.518497 -0.07498513 -2.0561392 12.772084 6.768992 -8.663685 10.86912 -8.31191 18.222689 -9.148605 -1.1713485 5.5522094 -4.055081 0.7135494 -8.02438 6.6900306 2.497302 8.474158 7.6472282 -8.644633 11.327384 -15.551791 -13.850034 3.7585838 15.122708 12.054646 -2.3898492 -12.914453 -9.106835 12.76264 -13.472767 6.4710135 0.39818388 -8.134599 22.094707 -13.206175 0.99995714 6.748385 11.712179 9.566973 6.9461117 8.185534 -8.171672 0.90519065 14.774266 -31.299656 24.681295 6.2835054 -13.320222 15.9625225 4.429548 1.6147097 -25.431635 21.506102 27.869637 7.8374567 9.823902 1.0806798 18.06678 20.660118 -10.147358 -1.3945483 -5.5397325 0.12895691 14.104384 -6.985759 -11.488597 18.141827 -17.834612 -0.5062484 1.3278861 3.5353396 -19.81323 7.587042 -0.8756179 -3.1592538 18.857664 7.9949517 19.45846 -14.21248 -19.942518 2.032686 -13.321496 -0.11921136 -1.0828315 -1.570837 34.384007 18.918768 -21.961063 -4.551607 11.953565 21.70159 6.3025107 4.624311 -9.002988 -6.7984915 6.949262 17.278782 -5.5878263 0.8645239 -13.908845 2.9053187 -15.517377 0.18530388 3.6534617 -10.529824 -6.994281 3.1608684 2.8591194 -0.34916398 8.0376005 7.7462654 2.8610332 4.4004807 11.790461 -0.29769903 7.10035 -2.435223 3.5890608 11.44561 8.11754 0.67878586 6.7648826 18.599457 7.5523534 2.5553744 2.6303885 1.7519062 -0.011746287 9.341687 3.0455976 -4.7012887 -4.976893 -11.793312 -1.4146644 9.664639 5.075423 3.1744714 -2.6339529 -1.8127869 0.3473526 -11.397385 -0.7361514 6.107117 -7.4534106 -13.237477 -11.945357 2.50712 4.163875 5.4186597 4.6944346 2.5299675 4.284217 -0.55529714 -2.905928 2.9271224 6.5023174 -2.6444335 -16.761597 -13.696915 -5.841995 -0.8285085 -6.0837193 1.173686 1.1589465 -0.7526512 1.2147977 -1.1017343 -5.161106 -13.108579 8.256586 1.276013 -5.8830867 12.587395 6.309507 10.8670025 5.555081 -15.215318 -1.9871482 5.563148 -14.721875 0.25363296 -8.939333 -5.6948385 -4.2229657 -2.4545298 5.872704 0.87427366 14.073345 1.7095 3.0515459 -12.161746 -1.0916189 4.896156 15.034381 1.2260709 -2.8638031 -0.5555001 1.5892403 -1.1557279 -15.976337 -7.0178432 -2.9976208 12.074445 4.70355 -12.801894 -11.188837 -5.1629877 18.1914 8.105647 2.1589448 -14.042758 27.959646 -2.015407 -5.1613827 -25.65445 0.091561586 -5.7593827 5.2836485 10.670681	Azithromycin is a macrolide antibiotic useful for the treatment of bacterial infections. It has a role as an antibacterial drug, an environmental contaminant and a xenobiotic.
5113032	1.0471857 4.343534 -2.8067155 -1.172267 -0.3532307 -4.4745274 -5.725038 0.97055453 -2.1184084 0.5908662 3.2918603 -4.5003633 0.3320634 5.7081075 0.56024283 -0.16788632 4.6100936 0.44403023 -6.5351424 4.744776 -4.419036 -1.4427063 -1.5555433 -3.896497 -1.1004614 -0.19261092 -0.551662 6.525774 -1.21975 -1.8658735 -1.6325226 -0.6906813 3.8031404 4.7275505 3.308401 1.774491 0.5347472 1.8364675 0.6717701 -0.012256421 -2.4096746 1.4061627 2.5108595 -2.9455361 -0.786045 -2.0037298 4.0753503 -2.757304 -0.9376115 2.6261055 3.1595278 -1.0261415 1.8460882 2.2578335 -0.51461625 1.2829201 -2.5625384 -2.481591 -4.3603144 0.054462932 -0.748305 1.082775 -1.058808 2.6581132 -2.18883 2.2580407 -0.6002654 3.425557 -0.35617498 0.6094226 1.3529949 4.0196657 -1.180765 -2.6204414 -0.20432761 -2.5540316 -2.0743334 5.950271 5.772602 6.875982 -0.5438547 -4.229723 -1.1284204 2.8031878 0.6931541 -2.5279393 0.2403839 -1.012702 6.612553 -2.4901636 -0.70774186 -3.0460882 -1.8937109 2.5865517 -0.88151556 3.1436367 -2.7272959 -1.3259118 -5.007605 -0.057158098 0.56024987 -5.020378 -6.345154 -2.0244381 4.3628335 0.08109824 -0.1409629 -3.6582694 -1.6604841 2.8758707 -1.8020546 -2.698881 -0.8872287 -0.45162314 7.0545864 -5.0925984 3.5721831 0.56534654 2.146002 5.545632 1.0679805 -1.569833 -5.1871996 -1.879755 5.264236 -4.7590427 6.044073 3.1046016 0.11770697 3.1534526 5.1234617 -0.50738186 -8.5026045 4.1490474 7.990542 2.5088582 0.17500296 -1.3697128 3.395449 5.7183957 -1.2719942 -2.1714425 0.8168008 3.9864566 4.119484 -3.085005 -2.8269768 4.1177073 -4.2167816 1.7899482 2.540907 0.05885133 -7.7345743 -0.24490863 0.39225262 -1.2794272 5.51802 -0.08446272 0.3632962 -5.46782 -2.7788227 -0.24859208 -4.1675563 -3.769553 0.18369132 -5.4058094 7.6374865 2.9076781 -1.7840767 -2.182392 -4.618376 -0.77134055 4.7242465 -2.1313534 2.1560895 -2.3867726 -0.06572129 0.8605476 -1.7366834 0.64004135 4.6635137 -0.22690569 -3.5529413 -0.94248 4.6953506 -2.496889 -4.077298 0.9967254 -0.49504933 0.5296968 8.608791 1.4336642 1.6430445 -2.1591 -5.1993365 1.0045272 4.48946 -2.3123958 -1.269271 -1.111334 2.6575062 -5.9195337 3.2961588 2.4076786 1.3999976 2.812003 0.7430783 0.22535187 3.0569491 3.618774 -1.3540304 4.6915364 0.7296948 -0.29471368 6.5882382 1.3369418 -0.6545595 -1.3159558 -2.5531235 0.34412587 3.3858125 -6.469839 -4.0357685 -2.3934236 -3.7918923 -0.78579044 2.0405958 -5.717498 0.07634039 -1.4504205 -0.09184702 2.1333065 2.2712345 -0.41050768 -1.0428245 2.1621757 1.8689911 0.7033502 1.2371663 -0.22646366 1.1853342 -5.084051 -3.5170603 1.5996059 -3.6197581 -2.830535 3.9420953 2.6846874 -1.9821827 0.7860451 3.4808283 2.216759 2.0859709 0.631249 -2.8962553 2.2735693 3.8221648 -4.5483727 1.9410522 -4.280148 -2.1686933 -0.73026246 -4.7222304 2.2286177 -7.344753 -0.8682029 -1.2046494 0.5096106 2.514134 2.7832878 0.40633455 -1.2270939 0.5438611 6.628093 6.201139 -4.4454527 1.6575953 1.9485084 -2.437842 -3.225514 -6.968092 -6.1631207 -3.1228166 2.3169637 0.24079375 -4.16051 0.18983862 -1.3974615 3.9830356 -1.5263201 1.2059008 0.4828077 4.9067826 -2.2965548 1.7713509 -2.6179135 1.6156129 -0.004867539 0.33487162 3.5993202	6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide is a member of the class of carbazoles that is 2,3,4,9-tetrahydro-1H-carbazole which is substituted at position 1 by an aminocarbohyl group and at position 6 by a chlorine. It is a member of carbazoles, a monocarboxylic acid amide and an organochlorine compound.
24250	0.5473176 1.4806538 -0.42570937 -1.6850138 3.5139537 -2.5719457 -2.1234794 3.5067585 -2.071985 1.5855173 0.68117964 -3.5826483 -1.0914247 -1.8815467 -2.6717782 -0.36505678 -1.1567658 1.6537946 -4.699517 -0.45983592 -2.2897487 -1.6829344 -1.5861858 -5.344899 0.032538414 3.58037 -1.0824989 2.639357 -1.8776844 -1.9377717 1.0734017 -1.5743159 0.44447327 2.3095381 2.1276276 1.520807 -3.6873794 5.4733152 -0.7735114 2.8189354 -0.71977544 -3.8934128 -0.9873546 0.15388419 -4.860349 -0.064103566 -2.051841 2.6297946 -0.06709428 3.0832636 0.45101875 1.1249286 1.9013101 1.9895067 0.6987334 -3.1654072 2.3517656 -1.0646943 0.3086939 -3.3262832 -1.9985309 -2.5135624 3.129819 4.356975 1.653523 0.3717425 -0.15652345 0.6570139 -0.04011221 0.4559097 -0.010430903 0.18961164 -2.5629134 2.1334605 -1.3102515 -0.19386896 -0.34863165 2.7775452 1.3876324 1.9512587 -3.7301612 -0.7828056 -0.4650519 4.001545 1.2184596 -0.37874526 1.7960256 1.7836968 5.9000964 -1.971199 -0.011105992 3.1102493 0.32203767 -0.16658098 -1.2647245 -1.0695621 -0.23196648 -0.6081355 2.5462415 4.5840893 2.1594026 3.0298696 -1.2994115 0.109718435 -2.219224 1.1143368 2.028522 0.66283154 2.0146453 3.7273526 -2.553876 2.000165 -3.3651097 -0.6220512 1.6681165 -1.924912 0.23391268 0.9625446 2.199629 3.8677785 4.0973525 1.9770458 -4.816984 0.37719798 0.29530776 -5.349776 3.0865293 4.055867 0.87778926 2.7736855 5.4072027 -3.2034907 -0.41600218 2.9676054 2.889583 -1.0837363 1.2683533 1.5367458 6.135451 0.37966835 -2.5028586 0.55438596 0.95444006 2.596345 4.5249805 -5.7251697 -3.929538 6.887096 -5.6804376 1.1495389 2.807899 0.97490597 -1.0886254 1.2232988 -3.3723688 2.7528958 4.7863717 4.3495703 5.6956544 -0.2922734 -3.4786446 0.15483037 -3.7017627 -3.2335227 2.9819973 -0.13321722 3.4670079 3.4833937 -0.99878657 2.4150963 1.6193727 2.6941066 0.07085335 -0.88634115 -0.26254553 -1.3910753 5.95135 1.9899291 -6.52095 -6.437221 0.98387057 0.18623084 -1.6142442 -1.3404701 4.585949 2.8615787 0.34630984 -0.7641562 2.4825435 3.365608 3.097899 4.8814697 -1.5189686 -0.73188734 -1.898328 1.681531 -1.0331901 3.6752017 2.5721483 0.03751938 -3.4879189 -1.9682686 2.091935 1.4492277 1.0554215 -2.9376705 -0.39580536 0.73801535 -0.60214794 0.0701141 -1.9822567 0.2284282 1.8650858 -3.6792674 -0.11588347 0.21089384 -3.1253636 -1.4957397 2.0705693 -1.1515925 -0.8934233 1.5146852 -1.1777358 2.54206 -7.785988 -0.7251264 -3.2169461 -0.68293107 -2.7193575 2.7185984 -0.935576 1.1594403 -3.3101728 -0.7846108 -0.015062116 1.9359574 5.324005 0.49034286 -0.39270723 0.90121007 -0.7144495 -0.83707845 1.6107105 0.78547966 2.250142 0.5319468 1.4335351 -0.86369807 -0.7880843 2.923443 2.9440517 -0.65034163 -0.85428625 1.3214145 0.47085008 -1.3785894 1.9747543 -5.8402433 -1.8583436 -1.5256613 1.0442258 -2.50624 -0.1614471 -1.8017913 3.8583612 -0.99698454 1.7864283 -2.0511198 3.2725267 -0.67375416 -3.240485 0.17006773 1.3419061 0.040891916 1.1434364 4.303916 -1.6494647 -2.8017018 1.7832074 -0.94897157 -1.3536016 -3.1638224 -1.2000719 -2.2405877 4.4809127 -0.5783012 1.1209764 0.82687056 1.8435074 1.2264379 3.9836416 0.19845557 2.840871 0.01257652 1.6003578 -4.2366924 2.2923841 0.3409737 0.7700603 2.9044642	1,8-diaminooctane is an alkane-alpha,omega-diamine in which the two amino groups are separated by eight methylene groups. It derives from a hydride of an octane.
45266678	6.420874 10.730593 -5.8132825 -12.123214 -10.91512 -8.120468 -7.47486 11.065081 -1.0694926 13.930429 11.227328 -22.23997 -0.79249907 7.1186037 -1.1579546 -18.936707 13.551391 -3.064609 -20.82551 0.67585206 -7.208543 -21.503668 -13.428103 -9.647402 -9.09689 16.055096 3.9129212 21.275185 -5.8807077 -23.987003 -7.944459 -9.258048 1.2507427 18.797949 12.96005 3.73354 -7.4842334 16.573128 1.0784357 12.836215 -9.773197 -2.126163 10.51837 -15.793503 -18.031704 2.0040228 -2.0804508 -0.46706414 -5.3697405 6.7367125 11.590662 -8.923111 11.512747 15.78731 9.538008 11.804983 6.088463 -4.604582 -7.3747234 -2.6409416 15.298934 -9.43083 -5.516062 12.621068 -8.102115 -5.8515654 10.24081 14.830815 2.9798048 -5.8201504 2.3713481 7.7339 -26.669216 -9.392326 -2.4099267 -7.1515465 -3.9142008 6.97298 8.412666 16.297024 -1.5830569 -15.469202 -5.7578425 14.632277 6.464075 0.22105646 1.3571997 7.2295313 5.568898 -9.373892 -7.1984425 8.444567 2.9381464 -2.2102578 -6.1552544 10.4971695 5.957114 1.235019 -8.16206 -3.5601854 7.79912 -21.568375 -15.55192 -5.0856004 -0.52300394 3.2078738 3.2421672 -15.813088 -1.3124839 18.927416 -7.3644686 8.156699 -16.247429 -7.9715905 11.885548 -2.2602465 11.851844 -9.521015 5.7223034 18.842049 13.235355 -5.2383165 -9.87573 -4.2746425 4.3822355 -22.108337 20.837555 7.0074954 0.46695802 14.543262 14.531516 -10.779795 -14.1552 3.4375842 20.66345 7.1498895 6.8347826 8.294677 35.147552 15.641137 -9.852961 -6.051405 -4.319296 14.130795 12.559721 -21.962698 -11.709545 14.843685 -11.636096 3.068565 -1.127488 0.55792147 -30.01951 -5.0775146 -2.577734 -2.4072084 20.311394 17.302616 17.960484 -14.622523 -18.125172 7.940525 -7.3261476 -14.21982 -0.19694933 -11.879286 18.422775 12.976985 -14.379878 3.8149822 -2.3366113 5.6737714 5.742952 3.1766067 0.88995 -10.209233 7.9879937 16.148201 -0.59546375 -6.197558 8.061782 -0.8030167 -13.97278 -5.655264 10.847839 -4.571362 -23.460712 16.886665 8.0299425 11.316755 26.032007 20.884779 -1.3242474 -5.2648644 -6.1505466 3.103834 13.453047 3.1858473 7.720897 -3.7802162 -13.235421 -5.67581 6.787289 21.457132 -10.100008 -3.9834135 11.062261 -0.45444745 8.809061 11.524878 -1.562441 14.316669 5.109233 -12.395826 19.019253 -3.9465706 -10.136222 -5.3608904 7.546031 9.271238 11.345803 -10.733658 -15.307643 10.092821 -25.813784 -6.7633348 7.7405486 -4.667077 -5.4009953 -1.4651717 0.853632 9.749863 -8.403514 -22.026697 8.67103 7.8421307 23.38547 -7.708997 2.3829956 -10.0048275 8.639662 5.3090296 -15.477431 2.973867 -6.084618 -15.86238 5.519827 12.895005 -4.7303715 -3.8422103 20.193518 6.0377283 -12.244801 6.5182395 1.1718782 13.124709 19.50158 -8.569284 0.039580025 -19.632223 0.71072984 -17.332272 -6.964841 6.295825 -3.7518473 6.8820286 2.2804635 -1.3109664 9.623967 -10.059815 -10.839933 9.716723 16.65994 20.356703 9.5586815 -1.9722295 4.5168653 6.72783 -9.39875 -12.2026 -13.68482 -4.5316043 -2.2770586 -7.4529786 10.692773 -6.9068346 -8.083183 2.899481 17.335117 -6.2374177 23.281849 -0.31754336 20.964846 0.9892612 -4.2570777 -22.427904 10.569109 5.2141833 12.933424 16.117199	Hydrogenobyrinic acid a,c-diamide(4-) is tetraanion of hydrogenobyrinic acid a,c-diamide It is a conjugate base of a hydrogenobyrinic acid a,c-diamide and a hydrogenobyrinic acid a,c-diamide(2-).
86289477	5.241549 11.754816 -0.10122323 -3.7392712 0.868644 -10.004498 -9.300155 3.990279 -2.939583 5.445565 8.835571 -5.2114944 1.3901744 8.202503 2.8222806 -0.03521437 3.2021534 0.20830554 -8.974985 9.302471 -8.855655 -3.1860766 -5.0969524 -6.945031 -5.7109356 -1.9203688 -1.7841997 10.896231 -3.143847 -4.708273 -1.8928396 0.3186837 1.3107817 3.103021 4.5546966 1.7622938 1.6922663 5.4927797 -1.1321831 -1.1012342 -6.7515745 2.723011 4.870565 -1.1563466 -1.9895164 -3.0201344 9.471046 -4.905647 -3.8198574 1.9561514 11.647521 -4.003264 5.074281 0.9818477 1.2730327 -2.0246243 -2.1614337 -2.530021 -9.584297 1.3470714 2.1778524 -0.79923505 -1.6399597 6.6169934 -0.74644625 3.9038494 -1.282221 0.40439975 0.91318315 0.9433264 -2.971827 2.6575353 -2.4810374 3.7182984 -0.6419424 -3.674478 -6.743102 9.129647 7.374264 5.8760486 0.09648433 -5.161229 0.8095201 1.4952872 -2.3397079 -7.463157 4.119657 -3.2264478 11.823636 -1.9770302 1.0294414 -6.5580626 -1.4514955 2.8634996 -2.6705937 3.0360777 2.1091082 -4.2473874 -4.812514 -1.4454986 -1.7816937 -2.768642 -7.8090177 -2.495171 3.5103047 1.6355095 -2.0189812 -10.249482 0.23743671 6.2438054 -7.7028713 -4.4565105 -0.11683042 -0.01696223 7.7876706 -5.062764 0.036664158 0.41896343 4.482564 4.410951 2.8270054 0.08484413 -9.370307 -4.741147 11.552477 -10.998835 9.572918 6.115981 -0.09117004 3.3927054 4.4614687 -0.67677104 -9.566885 4.8383965 5.40855 4.321483 3.0568428 -6.10813 1.6822575 5.8571725 -0.97156596 1.5176104 -0.15571435 3.9201581 11.906059 -3.8520267 -1.699728 8.836446 -5.862407 3.1455889 9.123005 -4.239212 -11.076504 -2.6173604 0.93765986 1.184945 5.6972466 2.659527 2.6939466 -5.0309644 -5.5778284 -0.82852197 -9.8445835 -1.1602869 0.303634 -4.8680573 14.128289 5.972345 -8.121034 -5.4348903 1.6205987 0.3577739 6.543128 -2.2971692 4.3559217 -3.9819112 7.5810294 3.6621125 -5.5959907 2.4374626 4.6072574 4.248618 -6.6078997 -2.4277883 3.2225366 0.8592398 -6.06236 1.0050483 -1.3093736 -0.2943647 9.170663 2.8007963 0.65397567 -4.6025314 -7.306346 -0.89351755 4.51304 -0.07247409 -1.8469852 2.0249636 0.24644777 -9.540862 5.7806005 5.8610525 6.05576 4.246019 1.2960733 -0.73063934 5.8642006 10.240529 -2.3695433 4.846416 -2.2150111 2.7415748 2.9366167 2.115888 -1.9870248 0.12507746 -0.69010305 -3.3377066 4.157379 -11.2268505 -5.3700814 -4.17857 -4.9463296 -4.0972295 6.7857356 -4.800705 2.7537844 -2.2139082 2.313476 8.748941 5.3083987 -0.38503423 -0.48594666 2.0146587 -2.461947 2.2300675 0.97943735 -0.8008003 0.20926037 -7.3208933 -2.9707704 1.2751043 -2.594761 -4.127836 4.1151133 1.0864949 -6.281417 0.72749954 -0.39737624 7.0251017 7.6520176 -4.0751553 -4.295884 2.384057 4.271475 -9.531473 0.92318296 -4.9395614 -2.6999435 -0.12709562 -5.3632135 1.0933731 -6.6565022 -4.8319516 -3.92722 0.011200085 4.031637 5.8957443 1.8411871 -1.0709999 2.874296 7.0823627 15.636559 -6.1556883 4.6763263 -0.6292287 0.15690708 -3.1197069 -7.631471 -12.464318 -8.377995 5.74343 3.7026696 -7.3739896 2.2910511 -4.129155 4.787999 -1.0091437 2.962735 1.4277397 10.507188 -3.9103963 5.010766 -5.3609114 -0.48050842 -0.8737835 1.267645 5.522973	8-methyl-8-azoniabicyclo[3.2.1]octyl 4-nitrophenyl phenylphosphonate is an organic phosphonate that is phenylphosphonic acid diesterified with tropinium and 4-nitrophenol. It derives from a tropinium and a 4-nitrophenol.
16126819	1.3599635 11.277612 -1.3126696 1.0886756 1.5314649 -15.050884 -0.19393638 6.344716 6.672915 4.6911864 4.9354377 -7.7958574 -3.543681 8.195626 1.6849649 -3.3164568 3.9973118 -1.6567733 -18.405592 9.163518 -6.62847 -8.503792 -9.281109 -3.618022 -8.018105 1.2424707 -2.098703 6.294458 -1.474657 -7.6906505 -0.83951735 0.9847391 3.5181444 7.092266 10.978843 1.4280874 1.321186 5.1924906 1.9972405 -2.966872 -6.3502264 5.727064 -1.5571276 -2.7265468 -8.851911 0.41416574 3.815516 1.0423023 -0.965911 5.160976 9.676025 -1.7737225 4.344999 4.344697 8.462483 -1.306815 -2.888517 -1.9792304 -5.5901227 -4.335855 3.0590527 -4.2920113 4.294747 6.143317 -5.949873 1.2054942 2.3509495 2.7818837 2.9543893 -0.57382923 2.4699628 4.6528363 -10.173641 3.982786 -0.6142281 -0.10648468 -10.277702 8.241454 1.5629913 3.7606533 -3.0227451 -7.274383 -0.71088207 2.4103327 -0.86798537 -1.5404582 6.927558 3.5993767 6.694178 -5.2678347 -2.282475 -4.3101206 2.8369226 1.5421343 -3.8037293 -0.48640418 8.102525 -2.8384295 1.1015776 -1.4419346 4.3659883 2.1839943 -10.1474285 -1.4554783 3.4084148 -0.9744685 3.0973947 -0.5751949 2.0866282 8.4954405 -6.7894793 -1.6326449 -2.7047062 -1.8219222 10.673621 -2.4766097 -0.9027485 0.05831635 8.09625 5.451258 7.200311 -0.97726715 -14.392397 -1.1363627 5.188416 -9.470538 14.518361 8.654089 -3.6846156 9.514405 3.4888473 3.3238034 -10.66725 8.817277 17.196243 1.3579396 7.253445 0.58294123 11.506143 9.259806 0.40005767 -1.126848 1.4801931 5.229398 16.72249 -5.5925326 -4.867311 14.728271 -9.88066 2.7815928 10.564035 -0.12894717 -14.007742 0.007139541 -2.107517 6.08259 12.993952 9.340337 10.111382 -6.6983852 -7.0682874 -1.12312 -12.260864 -2.1973271 2.7683566 -7.787484 21.578333 5.2593307 -7.255 -1.7093288 5.1896467 3.6097033 8.782137 -3.381167 0.45035964 -2.126348 11.473411 3.7628756 3.1910634 3.0115187 -3.4484982 -0.618033 -5.584253 -2.128388 5.601979 -0.8550463 0.5652534 -3.7584026 1.5535101 -4.214488 9.44774 3.4532998 3.4742436 -0.57229644 -2.776559 6.0169334 3.1216695 -2.3501344 -3.019887 -1.0606221 -4.007442 -5.707825 5.6088166 8.972631 4.887906 2.7766612 0.7067949 -3.6441047 5.518452 7.3305216 2.582635 2.4139113 -1.9141674 3.5654154 -0.039197773 5.7125425 -1.274765 5.2005563 5.8068843 -2.7189116 -2.1896605 -10.320052 -3.4205995 3.8116157 -6.4891367 -6.660072 -5.312065 -1.7529842 1.7536869 -2.3231995 2.4573658 6.352847 -0.33871323 2.2039604 -3.976083 -0.38209957 8.01513 -0.8869371 -4.4093714 -3.9534616 1.666437 -4.7986135 -4.5031533 -0.8722434 4.2348766 -2.6668732 1.0919793 -4.421257 -1.7088034 -2.2737753 5.750008 4.122848 2.1344535 2.9082682 2.472895 8.273591 -0.7782955 -10.780836 -4.2593565 -0.8063625 -3.5896306 -2.3800159 -2.33427 1.4058101 1.934976 -3.916001 3.5764413 0.77467716 2.2269442 -0.7509732 -0.061794788 4.3531985 4.8758225 -3.0138924 12.150341 6.396426 1.5719018 -7.329839 0.5720891 2.7562265 3.090497 -6.634633 -2.9689631 0.21066806 5.0076375 -8.40285 -0.7870792 -4.8820224 3.834635 -0.9462925 2.7870839 -5.7889953 10.382913 -4.361401 2.330696 -7.2770495 -3.1140432 0.47741783 2.7568347 4.378223	CMP-5'-phosphonoformic acid is a cytidine 5'-phosphate obtained by formal condensation of the phosphate group of CMP with the phosphono group of phosphonoformic acid. It has a role as a bacterial metabolite. It is a cytidine 5'-phosphate and a monocarboxylic acid. It derives from a phosphonoformic acid and a cytidine 5'-monophosphate. It is a conjugate acid of a CMP-5'-phosphonoformate(3-).
20056299	5.09092 6.8641963 1.5341643 -2.7988713 -4.642219 -10.202236 -5.7136517 -4.5442924 7.3075914 6.6151996 5.8926315 -6.1818814 -3.8753812 13.244613 1.6856247 2.6525896 13.689291 -3.5355759 -14.872153 10.318578 -3.4475718 -10.14206 -10.183867 -1.5442947 -11.057724 1.6542914 0.66757154 13.349438 0.8779243 -5.3748617 3.4436975 -0.53662115 -1.3268162 8.903603 13.566388 -3.4371305 -2.6889036 9.883675 -4.146592 -2.39921 -9.3605385 5.370235 7.469183 -3.0752397 0.15928225 -4.7441773 0.36760738 -1.1347737 -2.3470867 7.977957 7.840562 -8.599371 5.0073705 -1.3381443 6.0886984 6.2200737 -3.4921591 8.143956 -5.384077 -1.5354053 7.6055436 -8.510477 -3.9006076 17.63591 -2.3886752 -5.545746 1.8213879 3.8410172 2.7324555 -4.7410707 -7.681197 1.4670972 -7.1060367 2.464798 5.364114 -3.9797025 -6.7458644 12.555391 3.043784 7.194688 -4.98261 -3.40632 -2.3505018 8.064787 0.21397796 -7.9982862 6.804282 -1.8098679 14.705795 -5.099489 3.085044 1.027192 -1.7667594 1.4064776 -3.8743207 5.0878305 2.5924895 2.216697 -1.291971 -3.3989553 5.021589 -6.5452733 -11.370162 1.2849201 8.066137 6.7234125 -1.3086979 -9.982695 -6.835964 11.9557085 -5.982022 3.857057 5.846728 -1.2417262 14.902364 -7.4692793 -0.6816462 3.5403461 7.8791904 5.0471992 3.8467689 2.8905668 -8.513359 -1.1320171 8.838306 -16.88341 12.638638 5.1934505 -5.879585 11.404493 2.0006032 2.671489 -13.1983795 10.515976 16.300621 4.8608365 7.282967 2.7541704 11.573927 9.959143 -6.502509 2.3140087 -0.081412286 -1.8290293 6.280138 -6.836161 -8.64122 10.247743 -5.4631433 2.6682608 -0.21207401 3.8214517 -7.480741 2.4592009 2.8837101 3.8233635 10.535567 7.428721 12.300584 -4.0387063 -13.979384 -1.2013037 -8.797617 -2.0938406 -7.1920047 -3.57186 20.333431 5.9966626 -12.67271 -0.8578669 6.0637655 7.5841746 5.222736 1.8170701 -3.927928 -0.8650031 4.9940896 11.280471 -3.8934999 2.4593687 -6.222308 5.063374 -8.558485 -0.08817538 4.9974957 -3.0581377 0.010706678 -0.21823496 2.5864155 1.8497559 6.584159 4.38819 2.8320413 -2.6480331 5.909307 3.5100908 5.8997703 -1.0764992 3.6309357 5.442884 5.0864267 3.4366162 4.100013 8.837497 8.60989 3.6823764 4.367988 1.6392105 2.5804546 9.353555 0.3674201 -3.7583687 -6.1679125 -6.898608 -1.1410878 4.6489606 -0.21375072 -1.2792554 1.5757002 0.2286642 3.2840898 -8.087185 -2.048794 4.440945 -2.510069 -9.746721 -5.481038 1.2559981 4.130136 3.8075612 4.0629606 0.8200779 2.6659002 0.4482773 -0.28641707 5.222671 4.6008034 1.6921117 -7.1744947 -5.706581 -4.788681 -1.2165557 -4.2734632 3.4830172 -1.6089114 -2.9626446 -0.5447558 1.9140334 -1.9171464 -6.189289 2.1559584 0.13401513 -2.6124744 2.0190377 2.7686214 7.7717643 -0.1306915 -7.3802075 -0.2663782 4.1627827 -7.683813 0.38205874 -2.75151 -0.16937533 -0.924068 -5.5733542 0.69658387 -1.7167879 4.834419 -2.4379575 0.78456193 -3.0185487 -2.62363 4.3546376 12.425914 2.4286437 -2.3465466 -3.892882 -1.6026783 -2.1193132 -5.8892417 -5.4406066 -4.194814 1.9624832 1.5643535 -7.03217 -7.230196 -3.528053 6.5513754 2.2805943 2.373016 -4.9370537 19.100353 -0.2950381 -0.56084186 -13.791576 0.31921035 -3.246854 5.655434 8.090958	Senbusine A is a diterpene alkaloid with formula C23H37NO6 that is isolated from several Aconitum species. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a secondary alcohol, a tertiary alcohol, a tertiary amino compound, a diether and a tetrol. It derives from a hydride of an aconitane.
52929498	5.3991303 10.820677 3.6759472 -11.865164 4.107266 -11.106794 -4.3711834 11.861985 -7.710661 6.1483884 11.41844 -14.262932 2.2041156 -5.8479543 -3.7941556 -7.3779316 -1.6631787 10.817694 -18.00032 0.21632656 -10.68231 -6.6737714 -0.56840634 -21.94576 -5.9269695 12.547771 -0.15321861 14.8116665 -11.171244 -9.745249 1.6029383 -8.106479 -1.9839967 10.302201 12.824447 9.930016 -8.525279 25.593073 -3.3396978 11.616962 -6.4365134 -13.718768 -2.4784415 -6.9430685 -19.561174 -0.9192492 -3.6958988 6.175502 -1.6757398 11.23558 14.827759 6.6046853 10.147088 10.456458 10.75275 -13.365732 2.8291264 -3.4249322 -1.4565482 -6.269926 -3.4824562 -19.96359 3.489225 24.148418 10.073273 1.9879402 -1.1097825 -3.0699742 9.0722 -1.5822906 -1.2825876 -1.5380572 -10.791496 12.281045 -3.6248128 0.90728056 -4.3527856 11.492676 2.178109 3.8194711 -11.573627 -4.13547 -0.24463664 11.326696 3.237237 -0.21841404 9.0057535 7.4059587 22.524996 -11.74186 4.36424 11.082488 10.564223 -2.085348 0.2376413 -1.8444073 7.2023215 -2.2396786 12.126661 12.822281 11.628256 9.438537 -10.076735 -1.7760372 -17.652592 7.564584 4.4688754 1.0153235 6.466493 18.11707 -8.413319 8.620531 -14.250323 -2.0626137 3.599031 -0.2668025 -3.453828 5.603403 11.382473 15.313477 21.136246 6.4672785 -16.185472 -1.6469878 7.5674176 -26.311464 14.924742 20.326397 3.932035 13.123055 20.73793 -11.03835 -8.716314 10.203652 15.625597 -3.8810658 10.128592 6.3746505 25.084425 1.037075 -11.958377 1.7603322 -0.99934804 8.655398 21.936117 -28.122429 -8.935532 21.872002 -15.832074 4.100753 8.506444 1.2005389 -13.755745 4.189968 -10.326405 8.378162 13.535768 21.203646 28.473825 -2.6750658 -19.205133 3.5065975 -13.2986555 -13.389457 13.401629 0.5032442 14.44724 16.56071 -10.930516 12.909056 10.105114 16.921583 -1.7573874 1.369403 -5.4037323 -2.3226967 26.791172 9.553279 -20.584095 -22.535917 2.0700443 2.1055477 -9.184823 2.8339546 13.691692 8.563046 -2.3161004 1.4508842 9.4075365 14.850324 4.6606855 24.511753 -3.2348406 -1.6524333 -1.7624443 2.1957154 3.5370536 12.637664 6.666987 2.656518 -15.588609 -2.9690979 8.241311 8.257104 4.3227057 -12.03721 1.9146919 1.8703675 0.7758544 4.757133 -7.9125986 -2.3882203 9.02182 -16.12332 -0.18881279 -0.511685 -13.15179 -1.846515 19.391874 -5.4420004 -7.905922 9.753071 -10.39296 10.089613 -32.57872 2.751351 -9.6346245 1.8597684 -12.483053 12.054459 1.4702842 5.533163 -11.405272 -9.246867 0.9914626 1.6714011 22.844145 -0.12814033 -8.703847 1.6829332 -1.045125 -4.525093 6.2543426 -5.2099476 7.435699 4.7974405 4.05032 -5.0255413 -5.5049467 12.620244 10.711924 -2.2568715 -2.886777 1.6029673 2.9203439 -3.9876838 9.7900915 -15.900079 -11.81066 -6.592385 2.9611526 -10.7304 0.18892637 -8.430558 12.404358 -1.9726696 0.6747669 -12.402903 12.974962 -7.4222193 -9.371292 -5.75507 4.9434514 2.2940617 3.9785318 22.337156 -8.869634 -12.350544 13.004986 -6.551632 -7.0254483 -4.0168 -7.401133 -4.69078 15.580004 5.846091 4.71509 -4.1032686 11.107991 8.189038 16.025042 2.91368 11.895543 -1.2822274 7.542838 -13.915415 8.412861 -0.48290688 8.790312 11.314459	1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a conjugate acid of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate(2-).
11409652	-3.7739947 8.270003 2.6389964 -3.3150785 -4.2605047 -18.873638 1.6970742 -0.59109455 8.482609 4.6874933 2.634252 -5.0518055 -6.667712 1.6027193 2.2167742 0.40854928 5.610621 -7.586348 -21.081202 11.107025 -6.143218 -19.395668 -11.679631 -6.271756 -5.852007 3.1996284 6.1882973 7.661946 1.0658444 -9.071859 3.6886275 -6.3480763 1.2912481 10.028387 13.418805 4.0227785 -5.188809 10.455816 0.8869575 1.8467952 -9.992651 7.072265 2.4636478 -0.5776706 -5.2776895 -0.11203997 -0.69592386 7.527595 -5.6817584 17.947773 9.955872 -1.9863892 9.299608 4.919545 12.559861 1.9125779 -0.7314091 13.444081 -2.4424834 -3.3250606 8.33044 -8.2171755 4.4964743 9.743727 -8.409432 0.14813927 8.898861 3.1352413 0.1103103 -5.607567 1.8156753 4.9399996 -14.098599 1.5428436 -0.63667953 -4.2428937 -14.658029 8.99886 2.3504224 4.0622396 -12.1492405 -9.118444 -5.0932055 4.7163334 7.1550946 -6.5670223 7.70608 3.3970404 10.831461 -0.6753051 -1.1595441 -0.8215323 0.038936123 7.599908 -2.4563112 3.2912579 9.269038 0.8814229 -3.825647 -4.530041 10.673276 -2.06754 -14.211066 -4.263587 7.164036 0.33160383 -6.138766 2.7151196 0.7867737 8.144349 -7.867648 1.8445582 -0.51611006 -0.7918258 14.149818 -9.005846 -4.1746073 7.697324 9.67136 7.958197 5.1736984 3.3493626 -10.514541 -4.142594 8.961287 -14.759843 14.805358 12.553566 -10.6953535 9.0102 0.8285601 8.910562 -17.865593 15.609661 20.927557 0.089025185 1.7106287 -2.3741682 22.504793 12.053723 -5.158924 -1.8412709 1.5346334 7.062628 19.532972 -13.718891 -6.935633 15.613531 -9.334575 0.5312463 2.9732993 5.4717636 -13.277767 5.325956 4.7609053 3.6863036 18.326931 10.644312 18.677225 -5.647241 -18.028534 -1.6042988 -10.263799 -1.9845761 3.1337717 -3.8346927 24.553549 6.94638 -12.898003 1.3937132 6.7261424 10.5330515 10.110108 -1.980917 -4.2757697 0.9674455 19.780693 17.64231 -5.274064 -3.5487835 -7.985303 -1.2251524 -11.882724 4.563229 2.8406577 -0.033400647 -0.19082287 -4.163633 5.55995 0.96456695 9.919777 6.534133 4.9364867 2.2350073 2.5632014 7.144978 6.808166 2.8916388 3.690819 0.7353037 -1.7291911 0.40276986 5.7065954 11.479794 4.9045033 -1.355154 2.5319471 -1.5527225 1.7867641 6.076437 5.8352003 -1.639337 -5.098921 -0.90562254 -1.1375751 8.054832 -5.1351495 -2.0779316 7.4390464 -2.7503164 0.43742585 3.1689978 -4.4895983 11.537441 -9.088658 -6.495024 -8.263355 7.5353923 -0.7948587 7.7594557 0.71496785 3.0931218 -0.43880832 -0.3514478 1.1870745 -0.3768366 7.0203247 0.71397424 -14.425464 -9.506597 -0.35101876 0.6774547 -1.731019 -3.0382648 8.542441 -0.67163134 -0.24775554 -4.9107246 -5.1410193 -0.86034346 7.1166406 4.165353 -4.7436604 7.3068542 3.4036849 5.5662 2.7217813 -11.019476 -4.198708 3.144957 -4.932027 -7.1348057 1.5825522 -0.8803656 1.4779112 -2.2338884 7.127428 5.1525593 11.568062 -5.516432 1.9711761 1.7224728 -0.7237204 2.5514996 13.844653 13.014322 -3.768612 -6.1393223 5.216885 6.0699534 -2.706838 1.2693919 4.1002855 1.6130095 9.724378 -8.108214 -5.923272 -0.8627827 11.19006 2.1221123 9.96287 -11.057516 19.46335 -5.047863 0.6797661 -19.383545 -3.8218765 -3.869976 9.625343 6.65668	N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-D-galactosamine is an amino disaccharide composed of N-acetylneuraminic acid and 2-(acetylamino)-2-deoxy-D-galactopyranose residues joined by an (alpha-2->6) glycosidic bond. It is a member of neuraminic acids, an amino disaccharide, a monocarboxylic acid and a member of acetamides.
45104915	5.361217 10.271646 0.46330595 -6.7451887 -2.2353764 -7.1220593 -6.438718 4.1359105 -9.247897 6.4233575 9.699429 -7.6721187 4.244016 3.5426002 2.130451 -4.9533553 5.244423 4.2891593 -14.446665 4.531907 -3.98491 -5.700057 -1.2236611 -9.87637 -6.6206775 4.921111 6.140112 11.47806 -6.3452897 -7.227075 -0.691657 -3.6862643 -3.580153 6.037864 12.84058 8.062735 -0.063317925 6.150665 -0.9790745 4.799464 1.010113 -5.412119 -0.2745428 0.22903576 -8.3754635 3.9137082 -1.1272185 1.7472531 -2.540004 2.473651 6.8986444 5.812108 4.694677 5.519361 0.6157583 -4.1364903 -1.8367201 1.429979 2.3226326 -5.5163193 0.80780786 -8.858896 0.3894378 9.673656 2.3274722 0.75140697 3.1099641 -0.5804212 4.2039313 -7.549803 6.2240267 -0.09737478 -6.653093 1.4671545 -2.2514303 2.401743 -5.625758 7.24689 3.314228 4.1701965 -5.020275 0.51181567 2.3766394 9.889214 1.4281282 -3.2031581 -2.5773704 -0.87427294 10.621361 -5.020356 3.4756484 2.3891706 6.6003966 -1.5878863 -0.6873718 2.6748924 -1.577353 -0.12751624 -0.9213434 3.0037177 5.0306816 0.42784357 -6.4514756 -3.5010412 -4.4524283 5.83639 -3.7984452 3.416945 3.1237476 5.6027136 -5.61826 -0.67355186 -10.719879 -5.1095767 -1.0980452 -0.44387713 -7.037181 7.6584253 5.3813725 10.183543 11.05039 0.77426493 1.738819 2.2039647 6.749789 -14.869341 8.663115 11.241805 -5.1094913 6.249447 9.668285 -3.815046 -4.4454975 2.0612288 7.840713 -6.7673836 1.4381596 0.58707744 12.917518 2.2178416 -2.3808908 1.0682193 3.0180776 6.1054482 8.676796 -14.607185 -4.2875857 7.038346 -6.374308 -1.2424325 -1.7342818 -2.9470265 -10.018308 4.468499 0.36207932 -1.4324383 0.08183825 9.453961 12.805656 -1.6756498 -10.105729 7.342515 0.5421546 -5.390017 7.993316 0.43228403 4.8608694 8.716906 -2.468464 4.688838 -1.3220515 10.801123 -1.3242804 2.3113132 -3.7517555 3.306206 12.715586 4.5492268 -6.3280416 -7.2019672 2.721645 1.130497 -9.333445 -0.38900527 6.4556766 4.3899117 -5.322301 -2.323807 3.9371781 6.89556 3.772439 11.451662 1.1968621 -4.27275 4.4282527 5.906444 6.9325123 2.79021 6.1979694 1.452278 1.4879378 2.2182841 0.96976256 -0.51810527 2.6700177 -4.245204 1.2994175 -5.6346927 5.4131303 -2.1471512 -0.18265647 3.0837562 6.6835427 -7.3724003 4.1663995 -3.3110666 -0.48566628 -5.9729524 6.3426847 -3.9130654 -2.5363986 7.8233037 -4.0514154 4.602909 -13.995105 3.6853118 -7.7839684 1.3469882 -3.5934231 6.7729554 3.3100166 2.2379093 0.674294 -3.9167774 3.8227959 -3.677741 5.4743133 -3.923596 -6.7587757 -8.639735 -4.341736 -2.079745 1.9974821 -5.0344787 2.381058 5.4638195 -3.9398937 -1.1262074 -5.0534697 7.9709735 7.665468 2.051494 0.17081739 3.3953724 1.9440169 -6.190028 9.650252 -1.2848179 -8.240824 -4.355557 5.059869 -5.887204 -3.7652621 -4.120982 2.2788377 4.5664325 9.398338 -3.005986 7.6570725 -2.6415434 -3.2740452 -2.5957887 -0.3163023 1.4303983 1.1163596 10.822378 -1.0617334 2.3940103 5.9925694 -4.308082 -8.134467 5.9757934 -3.0540228 3.143444 7.8677588 4.8804913 -0.07567024 -1.2225156 8.079847 6.7883306 6.2025986 1.9391701 4.879708 -2.3835704 0.5383985 -2.6058276 0.86924136 2.3618479 3.8042789 2.2783647	5(S),11(R)-DiHETE is a DiHETE that is (6E,8Z,12E,14Z)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 11R-positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5(S),11(R)-DiHETE(1-).
523	-0.46849513 2.3275962 -0.29180765 -0.7320492 -2.21363 -3.0874314 -0.18475059 2.1122825 -1.7856672 2.7668533 1.2056566 -2.0330112 1.0498295 -0.68102 -0.389133 -1.938901 2.124647 1.0538559 -3.9053957 1.1094315 -0.9722793 -2.8578756 -1.1797944 -3.127052 -1.643466 1.1240425 1.7123007 3.3295484 -1.497456 -3.2067788 -1.6715691 -1.7361902 0.63955253 2.9332035 2.4597697 3.2373614 0.17897905 2.756138 0.60488474 3.8554149 -0.9631775 -0.33250248 0.3515413 -0.41629976 -3.3473752 2.0469894 0.58300847 0.48548514 -1.9527076 1.2466018 2.7690632 0.7388303 1.6790202 1.5918181 1.6654414 0.33049664 -0.78718424 -0.67888933 0.28012615 -0.63498884 0.3316146 -1.844435 0.4740383 2.1103787 -2.3467839 1.6577009 1.6155858 0.6930983 2.2049408 -0.82552314 2.2319465 2.6266005 -2.6250515 0.3847216 -0.9854696 -1.1109295 -2.2915592 0.18353489 0.9180353 1.9044828 -2.3730803 -2.6950755 0.027040213 1.7723 1.0357494 -1.4591184 -0.7690483 1.0599389 0.8660688 -0.67646194 -0.05794824 1.6032774 1.6491092 1.965861 -0.96274066 -0.21654534 1.2169569 -1.729697 -0.9433031 -1.254263 1.3101646 -0.14501189 -2.4227533 -1.9862028 -1.5174115 -0.22908111 -1.4841771 -0.3403217 0.9739307 1.67402 -0.97165835 -0.84270835 -3.615405 -0.48401424 -0.22637978 -0.014402397 0.87728834 2.3893409 0.6733359 2.7167685 1.1238841 0.3493386 -0.33791515 -1.2265861 0.17215694 -2.8898237 3.4808848 3.1778696 -1.2985448 1.3614554 2.7561479 -0.07401538 -2.9497857 1.2543905 2.3656325 -0.24109446 0.35317504 -0.122666165 5.562961 1.5058848 -0.5870214 0.009808902 -0.4336008 3.1174018 3.145722 -4.4089255 -1.3243004 2.2064009 -1.7288662 0.44370311 0.3556514 -0.6859737 -3.6774247 -0.24207303 0.9179936 0.7164911 3.7140346 1.4034866 3.9129019 -1.096465 -5.1027308 2.3301606 -0.19544056 -1.9612042 1.0089397 -2.143833 2.978623 2.7852857 -2.8516865 0.47010967 0.30325842 2.0843697 1.1798885 0.32664979 -0.32064176 -0.37475976 3.9419796 2.392539 -1.8617736 -2.982432 1.9328973 -1.3350517 -3.081811 0.8029618 1.6853968 0.5565328 -2.655707 0.33845508 0.6278749 0.39672616 2.3390906 3.3616002 1.9778209 -0.9405399 -1.1069374 1.2744968 2.701483 1.5121126 0.9458285 -0.16775814 -3.530899 -0.6530933 1.0929983 1.9931779 -0.46294764 -0.7703116 1.5469351 0.895774 2.283259 1.5314453 0.37665898 1.5052527 1.558805 -2.205542 2.7475812 -1.8575131 -1.7775755 -1.6411381 3.0922115 -0.7490446 -0.7331491 3.366806 -2.7183897 2.324125 -3.807357 1.4149439 -0.9781749 1.8525535 -1.9174652 1.135618 0.4814002 0.9939706 -2.0649667 -1.2312651 0.68970335 0.39244002 1.9748936 -1.8861644 -1.894947 -1.5398308 -0.59192085 0.6153163 -0.25426352 -0.44661367 0.1312915 -2.0121489 -0.83162284 0.5065097 -1.9305934 1.4867797 3.1410232 0.48466116 -0.63613725 1.6833661 -0.057121933 -0.920983 2.9090416 -1.6436636 -0.07271371 -0.9175943 0.3350573 -3.6213377 -0.8659568 -1.7619244 -0.7705504 0.8669917 2.1976542 -0.38185707 1.8983338 -1.5567049 -1.8258333 0.61730635 1.2220447 1.8602785 1.0109484 1.2781142 -0.8638285 -0.7364654 -0.36180955 -0.9036215 -2.9888513 1.1931282 0.20387104 -1.0308312 1.5047028 -0.43150455 0.48827878 -0.1707335 2.0329404 1.6466246 3.0476296 -0.7883183 1.2972494 -0.6640421 -0.25229117 -0.69384146 1.0493034 -0.023931384 2.6505337 1.3204987	2,5-dioxopentanoic acid is a dioxo monocarboxylic acid and an aldehyde. It derives from a valeric acid. It is a conjugate acid of a 2,5-dioxopentanoate.
70678616	6.9632077 5.527442 -1.2654834 -2.7720199 -5.073047 -5.321141 -8.106179 -2.3044467 3.9174657 6.8108053 7.9835124 -6.051578 -0.6940666 12.863819 0.9377661 0.45325324 13.058247 -1.4388393 -11.668197 7.8019176 -2.8606176 -9.012957 -10.506485 -0.45354325 -10.713948 -0.2930589 0.6249644 16.329117 -0.6241028 -6.615995 4.3640575 -0.45107782 -2.2223296 7.839578 12.067378 -2.2816846 -0.76002663 7.0986037 -4.278793 -2.3408563 -6.574649 6.13384 11.100405 -3.245676 -0.46656117 -5.7260404 1.6649164 -2.6663494 -1.2558483 4.5385513 8.836019 -8.06257 5.002119 -0.44133255 3.0686429 5.6923985 -2.592952 5.233054 -4.079349 -1.1530055 7.0712237 -7.798203 -4.074432 17.09855 -3.3385737 -2.9978523 3.4006455 3.3340304 5.074722 -2.8164737 -7.0369935 0.65165037 -6.7990274 0.71179634 4.319657 -4.157643 -5.2694373 12.522034 4.182596 7.759319 -5.508435 -2.2191005 0.57084674 10.004426 1.1132706 -8.559402 5.4896197 -4.555852 15.612941 -6.3508897 2.775058 1.653161 -2.9465976 2.6999912 -5.4076796 5.290823 1.4435762 1.7956282 -1.6034734 -3.6534567 2.513425 -8.515765 -9.214826 1.4322256 5.888457 6.4006696 -3.1531281 -12.63101 -7.5590806 11.32313 -5.7022576 2.6202052 3.1066668 -0.8449929 11.500835 -5.5433455 -0.1383434 2.2070043 7.9765444 5.4916577 2.103921 2.5318604 -5.1167254 -1.773171 9.109202 -15.4411 13.3053255 4.485692 -2.3316135 10.449149 3.2105691 2.3444731 -13.022829 8.433889 12.368435 3.9281714 6.825545 4.864681 9.884016 10.147373 -4.316676 0.96043605 -0.9191751 1.2312264 3.425743 -6.505517 -6.721786 8.856307 -4.39036 -0.43476158 -2.818822 2.1231096 -7.392514 1.7614822 4.684004 -0.5953283 7.439317 6.483602 9.329838 -3.9927661 -11.939755 0.20602106 -8.993035 -3.8914962 -9.273142 -2.8566577 14.507629 6.561068 -11.904833 -3.321887 3.526761 7.162199 3.7927418 3.1608417 -4.788701 -2.9963336 2.1755881 10.948009 -2.5872402 2.7476351 -4.2320857 5.764908 -7.577508 -0.11495782 4.1132917 -1.7910635 -2.6252432 1.9902637 2.3570173 2.1934178 6.2445583 4.508281 3.5837724 -3.9395494 5.1225185 1.0833054 6.158794 -1.0261992 3.5388665 6.854307 3.0264006 1.6936747 2.92937 9.115398 6.134701 4.8140635 5.7639723 -0.058280945 2.780927 7.5640063 1.098326 -4.6272335 -4.670374 -7.0152755 -0.21158227 4.70455 0.90460384 -3.7970562 -0.37104836 2.1473644 4.5334225 -7.3188605 -4.983827 0.8312217 -1.5536492 -7.7556214 -4.361087 0.95693606 1.3329672 5.556921 2.3198857 0.20918478 3.9623196 -1.6865942 1.7972744 5.2563176 3.653393 1.1073416 -4.191117 -7.2372246 -5.194897 -2.1308486 -4.958707 2.529598 -4.099176 -3.4410977 -0.056000635 4.5143833 -4.0432463 -7.147611 3.2052498 1.6797177 -1.5526576 0.84384286 0.55983114 7.89427 2.6822326 -5.710904 0.923627 1.3006011 -6.396443 0.81667006 -5.2714157 -1.54624 -4.3579135 -4.8624725 -1.4581653 -1.9032135 4.949234 -0.80944395 -0.16716146 -4.9616795 -2.7916267 6.5568533 9.224244 -2.0226753 -2.039829 -1.7409935 -2.7420278 -3.9042382 -10.058282 -3.9455605 -1.9693868 4.0221834 0.86036813 -7.179226 -9.217872 -2.2569635 6.9436307 2.509144 2.6221943 -2.7328887 16.798647 0.20513976 -2.4033353 -14.841437 0.7841892 -4.314225 0.8559952 8.781339	8-acetoxyheterophyllisine is a diterpene alkaloid isolated from the roots of Delphinium denudatum that exhibits antifungal activity. It has a role as an antifungal agent. It is a delta-lactone, an ether, an acetate ester, a bridged compound, a tertiary amine and a diterpene alkaloid.
101475304	-3.551574 12.802857 6.823993 -3.6751497 0.86494046 -31.004353 1.9691902 0.956744 17.154545 9.192252 0.3653298 -9.045919 -15.243265 12.207135 8.405021 -5.0322337 10.682091 -12.6296835 -41.095352 18.241957 -11.300043 -24.467875 -18.505093 -11.912023 -16.802101 5.0570335 3.5998588 13.471265 0.6668506 -10.710344 4.0575995 -3.9959435 3.5537562 15.874622 31.346207 1.0945072 -9.463137 22.055483 1.495663 1.4468498 -18.104994 2.1129282 -3.0649443 1.5331972 -6.723379 -1.2274158 -2.640157 11.23325 -1.6900036 36.337807 13.6605 -4.863652 18.608019 2.9617548 25.778385 -0.6453581 -6.72063 16.446594 -5.3328395 -3.7232149 5.6969624 -14.448864 0.49835002 14.221262 -6.924177 -0.09813362 6.338923 4.890481 1.144104 -13.568611 1.3909616 6.773653 -17.533823 9.806833 -0.5362161 -10.045473 -28.886356 21.36697 -0.5458587 5.552952 -18.34411 -11.154704 -7.5525203 7.0592647 9.641624 -3.6564062 14.31835 4.4557195 16.996159 -7.992283 -2.448806 2.7668188 1.5425172 4.7252927 -2.9610064 -9.677951 13.366811 3.7211747 2.8833055 -3.3016543 17.992273 -0.3642707 -23.192686 -0.93577135 11.331117 9.516713 -0.9105898 1.2500268 4.1787314 10.767132 -13.378687 11.64403 2.992941 -3.5911665 22.66071 -15.888028 -8.392335 8.5960865 18.63167 15.96661 18.672705 7.3223314 -19.779762 -6.025995 11.404416 -37.50163 27.637335 14.328517 -21.011038 14.097811 2.6801558 1.6839821 -21.554518 27.711035 36.015087 6.5990043 9.595063 -4.9407477 28.594759 22.28358 -16.690496 0.36864477 6.0018897 8.039806 38.285233 -16.501957 -14.387245 30.113466 -24.882645 4.6217003 14.403838 6.955944 -17.151869 8.2726965 -1.283566 10.441273 29.757622 20.432997 36.84785 -7.703683 -32.144318 3.4245148 -14.966978 -3.002545 11.898206 -2.6369605 45.607445 15.692908 -18.029251 2.6957264 14.429724 20.400068 11.207653 -5.0659094 -5.7346544 0.2409334 24.830746 20.501556 -8.336446 -6.62455 -16.953539 4.3459616 -16.292707 0.394328 5.1259017 -5.3289347 2.3848343 -13.086703 7.1294403 0.8020494 12.141651 13.051129 2.5987287 10.634742 1.4328899 12.450093 3.7573204 3.31245 6.4954615 4.9795837 -1.1767757 -2.4485838 11.075546 23.333723 8.058618 -5.1836557 -4.897107 0.3701051 -1.5924202 13.172939 1.1486022 -4.2873764 -11.440129 -11.182663 -8.118957 12.274142 -4.450318 -0.6380384 10.29304 -10.712328 -4.6434083 1.646155 -1.8123183 16.955746 -13.469897 -14.105572 -17.63263 4.5933666 5.862404 9.685451 -0.159177 3.9158103 4.8484187 -0.0706304 -3.2744403 2.237217 21.69622 -1.3462515 -24.251705 -10.697515 -4.8839655 -3.305301 1.3811392 -6.0858674 14.509505 5.8402796 3.29031 -12.9356985 -4.983241 -0.9311981 6.928402 5.3711967 -9.624128 9.85509 12.2186985 12.2878275 2.7904449 -27.305067 -12.503303 4.752706 -11.638427 -10.945579 2.8255234 -5.208302 4.525558 -6.6476994 12.383569 6.825836 18.050562 -3.8016114 -1.6044707 -0.96992683 2.2780182 2.1110995 24.283607 25.162598 -3.2127342 -10.503852 14.306403 8.023632 -2.6736393 -5.939011 1.1026235 -0.08742579 18.076935 -13.7481 -10.131733 -8.17225 22.174206 7.906228 9.052177 -8.196701 30.178938 -1.7206964 8.92405 -24.353983 -2.2274048 -6.3542657 13.514499 8.087648	Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GalpO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-yl group. It derives from an oct-7-en-1-ol.
53356749	4.369403 17.955471 7.201369 -15.350235 6.173162 -30.370178 -1.6948285 12.627805 -0.10679811 9.490323 10.523919 -23.972544 -7.3282065 1.3322144 -0.12642515 -8.902602 -0.08098204 3.6457047 -40.531456 9.704077 -19.86727 -22.024818 -9.307559 -31.458078 -15.33035 19.953882 4.261751 20.608418 -10.37542 -15.11869 4.2684293 -10.0089445 0.8406178 20.466589 29.65025 12.079752 -14.1245985 36.573902 -5.001834 15.494113 -16.4852 -16.856323 -5.2056623 -4.6845984 -24.868385 0.30468607 -5.994111 13.072827 -2.6985047 31.795532 22.37806 6.0837073 19.846365 12.00282 25.485426 -15.085496 1.7291731 6.424575 -3.207988 -8.995354 -0.09035526 -30.448227 7.3530326 31.886198 6.9966607 1.3870292 1.7993251 0.7458188 3.528964 -10.187289 -0.4879576 0.6742474 -18.467575 17.62294 -3.7698855 -2.7341034 -16.23978 21.187874 1.8280632 5.2790294 -22.23912 -11.807516 -2.5596182 16.358099 8.000116 -3.708658 18.860138 9.782803 32.240673 -14.164691 4.755008 10.171079 10.537032 -1.2868172 1.3859733 -4.146543 11.45629 1.9319439 11.462789 14.332696 20.960213 12.34569 -22.813654 -3.3689256 -7.9649687 11.674731 2.2901149 8.903314 9.40865 22.927692 -18.237482 15.123574 -11.991457 -4.03645 17.325296 -11.7681055 -7.2130785 12.597792 22.988022 26.460392 32.45081 11.790066 -30.269762 -3.8396647 12.006013 -44.608494 28.304462 30.636183 -9.13961 19.67925 24.543234 -8.783626 -18.5009 22.086994 34.717033 -2.944047 15.344418 1.6214329 40.53386 8.067683 -20.663813 2.0195959 5.3767514 13.729246 42.994534 -36.14514 -16.817411 36.129887 -28.286348 5.475729 17.511389 3.5150633 -23.083736 9.691498 -11.708244 13.575558 30.37051 30.610237 45.541306 -5.401291 -33.821407 5.912903 -21.268497 -15.600761 20.448534 0.41029844 39.254055 22.715794 -18.116205 13.8309555 15.24848 30.715939 4.3314514 -1.9978755 -7.814418 -1.2046286 39.918243 22.25894 -28.767998 -29.670227 -7.1701555 4.085562 -18.57412 3.9046772 17.370409 5.8559585 2.265488 -7.229891 15.203382 17.797264 11.173771 31.708124 -4.2433004 1.9578035 -0.84948885 10.910128 2.5121179 15.193164 9.613874 3.3129008 -13.271896 -3.54702 13.476015 17.952452 10.264973 -15.815828 -1.0437186 2.600731 2.6413825 10.644368 -3.7780948 -3.996389 3.3572514 -19.518887 -5.69132 6.6019387 -18.41709 -0.23816556 23.931515 -14.582628 -10.353338 7.4917665 -9.116421 17.51437 -39.564247 -6.6349053 -19.519192 2.5072534 -9.547574 19.828642 0.4714533 6.8789864 -10.803036 -5.541444 -0.6830294 -0.08765452 33.296753 0.71785283 -19.204155 -1.5463318 -4.944363 -8.765613 6.288852 -6.932134 18.410954 9.48656 4.0396876 -13.130081 -9.577535 12.931506 14.9461155 0.836632 -7.302406 12.432626 8.5080805 2.449659 10.533356 -29.87859 -19.249636 -2.4638329 -3.2136514 -15.900298 1.0979987 -9.5070095 14.7527485 -3.5455534 8.956511 -9.9337225 24.225748 -9.126327 -9.279571 -6.440989 1.5415341 1.8399868 17.596745 35.49179 -11.149678 -17.765087 20.837328 -3.0053866 -6.767501 -7.7540493 -6.666378 -4.673483 28.095167 -0.33480087 -1.8119547 -5.3409805 22.23904 13.3965225 19.427519 -1.352067 28.118284 -3.5050576 9.350032 -28.267227 8.05858 -3.9166412 17.62083 14.04933	Man-1-2-Ins-1-P-Cer(d20:0/2-OH-24:0) is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d20:0/2-OH-24:0).
71448903	5.745223 20.178219 3.8407717 -6.2447047 5.6321545 -25.419222 -2.941802 13.868546 5.793737 12.384568 14.676055 -14.7362 -0.99715376 9.322644 5.603928 -7.403457 7.3989544 -2.3284965 -32.542896 15.268415 -20.217207 -17.518341 -18.822577 -15.153831 -16.627249 5.337511 4.15447 17.623953 -6.842945 -13.901256 0.5576577 -0.22348872 2.3550985 16.229496 19.710226 7.2228007 3.6577485 16.96775 0.39117897 2.6844194 -12.134258 2.0154717 -5.2807875 -7.923194 -18.394156 -0.6829052 7.505019 0.6432322 -1.538796 10.949241 19.847021 -1.0826524 10.760418 10.854394 17.370363 -4.1942296 2.9117157 -0.32634103 -8.620714 -13.09971 3.7514956 -12.225908 12.1587715 17.173767 -6.0835958 -0.5484849 6.7389026 2.7554183 4.547468 4.8675694 -0.5119486 8.444219 -21.460844 7.8470716 -0.6122228 2.3350637 -18.389593 9.240087 5.209435 6.958215 -7.819291 -7.8520327 -1.5666966 9.753566 2.1609027 -3.8749502 12.046865 5.7624283 16.504581 -9.8473015 -4.4467883 -2.5805807 5.689175 4.1074567 -6.1331515 1.1894106 14.032282 -1.3961532 4.780884 2.0098002 9.341952 7.8990397 -11.498844 -1.5733483 0.22217494 -3.53483 0.38523006 0.16277379 5.2621894 21.29398 -17.386234 -6.3250318 -11.672969 -2.6203241 13.714686 -3.1855938 -2.458757 3.0158367 12.973394 13.059944 15.776875 -0.90614325 -25.054394 -0.075302094 11.071901 -20.044487 29.037422 14.519341 -3.7854838 19.064402 13.401456 1.9394819 -18.810526 19.925522 26.405483 0.45702666 7.300299 0.70229644 26.734066 16.324385 -1.860368 -5.6516137 3.222154 15.756957 26.440786 -22.201117 -6.7256756 24.655285 -22.671099 4.184414 14.806329 -0.09583084 -24.338312 4.4848914 -6.500732 4.3027835 19.539957 19.924824 22.61689 -12.501617 -13.347869 0.6079923 -21.998762 -10.025372 6.7730775 -11.476855 31.06332 11.442266 -16.086237 -3.3710916 5.7008386 12.128651 12.20597 -5.514921 0.32319048 -7.0342817 23.913214 10.9436865 -2.271291 -4.7638206 1.6259362 -2.5015924 -6.8001 -1.0957404 15.4469595 1.419738 -2.0613754 -3.9159024 2.6446176 -1.4193358 15.38942 11.253395 3.8924305 -5.5193124 -4.0067344 6.7104645 3.785991 -3.978142 -3.2136362 -2.0713615 -6.971386 -10.101848 12.57243 16.662964 1.6905057 3.9526324 3.3227139 -3.2048163 12.246676 13.993723 5.2456136 3.6312873 -0.51064694 4.86761 1.1868253 13.398054 -5.4467587 8.434888 11.622217 -0.93860906 -3.9859037 -9.757902 -7.93089 8.485079 -16.296816 -10.25869 -6.224457 2.7964654 1.3610266 -1.6943405 0.2814312 12.81291 -7.0169764 -5.1056004 0.60515946 2.4073322 16.67065 -3.9737659 -3.2699528 -5.622487 5.2395816 1.6322103 -0.5235012 -4.7987328 11.52059 -2.7308173 0.67619735 -9.233321 -4.3568187 -2.5831418 13.814142 8.117182 4.9018283 0.34181678 -2.9946313 8.186035 3.2323792 -19.354912 -4.32705 -0.98450047 -3.0821605 -8.188254 -4.9296236 -1.9594535 6.4799 -3.1957319 8.945666 3.6776345 8.777313 -6.2255297 1.379887 4.546605 12.117927 -2.9475842 22.651382 4.0025606 -2.502564 -12.473259 -0.22409594 1.8976471 1.6253167 -5.9672937 -7.243038 2.4248784 12.49579 -10.297907 -0.30935323 -6.3655396 8.859492 -5.896091 14.810807 -4.2361174 15.104715 -7.657473 0.74105656 -18.25334 -3.7376065 7.9167085 5.8991227 7.0531473	(S)-2-methylbutanoyl-CoA is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methylbutanoic acid. It has a role as a mouse metabolite. It is a 2-methylbutanoyl-CoA and a (2S)-2-methylacyl-CoA. It derives from a (S)-2-methylbutyric acid. It is a conjugate acid of a (S)-2-methylbutanoyl-CoA(4-).
6334611	-3.094346 3.7520905 -2.1845238 -1.8563708 -0.29433787 -13.19416 -7.779085 0.5465272 -0.5135432 3.946252 13.099354 -11.200174 0.5683773 13.904243 9.844145 -0.4618332 5.094306 -0.21402311 -16.176697 10.453156 -4.941002 -6.7328644 -0.7894181 -9.498217 -3.1455765 -0.39429745 -0.16863288 14.784385 -3.938603 -3.117552 2.0614169 -2.586895 4.679328 9.181173 4.435665 5.28564 0.013555117 5.543024 -0.2797998 -2.993056 -4.190912 4.6577673 1.2898574 -4.5708303 2.6684325 -6.9718776 8.617061 -6.9663343 0.15564257 8.295049 7.4184012 -1.8227255 5.8201466 4.7274365 0.6789876 4.2126064 -8.786419 1.3342621 -3.7764068 -3.137743 -1.8111969 -2.5491016 -5.214165 6.4574366 -2.802361 -2.6856208 2.8316045 2.4128509 2.8051121 0.49088353 3.6830823 -0.23657821 -1.7635632 1.6994418 -2.8610077 -5.8475585 -14.342982 14.8512125 10.626589 10.40604 0.4805724 -5.8083687 -0.4349977 2.6922057 0.92678 -4.0950074 -5.9850125 -4.575115 13.21253 -3.653409 -2.1180162 -5.3880925 -0.8617052 1.7585061 0.584965 -0.10655544 5.690268 -1.5898219 -4.9149327 -0.2338085 0.24543169 -7.679401 -10.453601 -1.975434 5.473327 4.100872 -2.449802 -9.5555105 3.2510452 3.0507557 -7.1480308 -2.0660698 -3.6790273 -4.5271335 9.264185 -4.926891 0.5638411 4.315775 3.163077 9.588524 7.1376543 0.4640475 -3.6443954 -4.3008666 11.513978 -11.896069 10.579073 6.535395 -7.3123865 3.2508738 1.8276783 -0.112628624 -10.577155 3.7102022 10.595563 6.8759856 2.4687407 -4.822474 6.493108 9.629968 -5.127349 0.0069721863 -1.6756811 2.4581218 12.147054 -10.148402 -5.176649 2.5920787 -6.9124513 1.8890423 7.345179 -4.4750524 -10.957024 1.3757567 -0.21027553 4.759517 7.71798 0.16166848 5.306772 -8.1804085 -8.54365 0.9630388 -3.102328 -1.190811 7.5565233 -3.387065 13.31309 7.7396355 -6.9151573 -5.4960103 3.3367434 5.378086 6.983541 -1.0164677 -0.25830162 -1.2900478 7.551896 6.3721094 -5.3835883 1.8455093 2.6426356 1.7442471 -11.104944 -3.4294553 5.281364 -0.96339196 -6.1938195 1.0945203 0.40241897 1.8045422 6.400996 0.055000577 4.088367 1.9855204 -3.476214 -0.27201575 8.362463 -3.1269727 1.4810158 0.1583816 1.8900974 -7.226868 5.521988 6.3408766 1.6842879 0.13350584 -1.6284455 -1.538681 5.5367956 4.4887624 -3.4690518 4.7388763 0.7307049 -3.8653758 6.1201553 2.8182957 -0.71118987 0.4123179 -1.383644 -3.710631 3.2306812 -6.791521 -10.315341 1.339627 -5.710375 -3.3078678 4.071454 1.3703772 2.2333379 -1.7901881 5.0912356 12.177141 2.5236087 -1.8851254 -3.2293596 0.4465651 -0.6948684 0.7722355 -6.5863967 -3.7808218 -1.2678968 -6.35972 -4.080842 0.9683082 0.26954487 -0.8094579 5.2817655 -1.7188587 -5.066601 -0.634648 1.2095479 8.45701 3.8900108 2.0302708 -4.995897 -0.9676226 4.6464286 -7.7828536 -0.21409717 -5.121749 -2.0278313 -7.5583987 -4.5026174 2.202852 -9.001405 -1.9833639 0.32206184 2.2676895 0.89788336 4.9956 1.484633 -6.7107835 0.95250463 12.3931465 11.8842745 -3.071992 4.062558 4.7089534 3.4259062 -2.0521307 -13.795496 -5.362037 -6.274075 9.850663 9.113499 -7.5323167 4.589019 -2.5226536 9.681052 2.734822 3.1373317 -1.5550586 10.919864 -3.1321409 2.3382242 -6.764677 0.42641225 -3.2425964 5.2474027 8.052273	Torvanol A hydrogen sulfate is a methoxyisoflavan that is isoflavan substituted by a hydroxy group at position 2', methoxy groups at positions 6 and 3', a 2-carboxyethenyl group at position 5' and a sulfoxy group at position 4. It is an organic sulfate, a sulfuric ester, an alpha,beta-unsaturated monocarboxylic acid, a methoxyisoflavan and a member of hydroxyisoflavans. It is a conjugate acid of a torvanol A(1-).
5281035	-0.5485737 7.972157 -5.634216 -4.4230037 1.4590409 -6.2956114 -11.021283 5.1707954 -8.723127 6.2381277 11.398241 -10.442298 3.3106742 15.623669 8.425346 -5.735837 4.592062 0.31199062 -14.046203 6.5156946 -5.300599 -2.205002 -0.39986405 -7.05297 0.11854594 -0.35408816 -0.73781204 9.907678 -1.9382935 -11.68822 -0.17548136 -0.50050974 1.5155941 6.0402575 3.2970626 6.524607 4.7058935 4.240365 0.47046536 -1.8442398 -2.657567 3.2368119 4.1943116 -7.118539 -1.8811334 0.26837838 11.281809 -7.7759075 0.75733006 0.19305873 9.316462 -2.7265375 4.2759733 2.771421 -3.523682 -1.7704679 -5.234783 -7.0540724 -6.08225 -0.71843463 -0.44979462 0.83608586 -1.1983805 3.2128127 -3.682653 4.370086 -3.0930939 -0.6138421 -3.7481225 -0.22776526 1.6868455 0.4934926 -4.5779324 -0.52687913 -3.3909597 -1.4222043 -5.3819933 8.339168 11.121725 10.386102 4.8732843 -3.0141501 2.4086978 1.9688652 -2.239713 0.041867778 1.2477771 -3.649195 8.432769 -4.28849 -3.2643504 -7.6816244 1.2386879 -1.2831521 1.515969 3.0306077 -0.39995092 0.95290697 -7.3508663 1.2426063 -4.727377 -8.895969 -4.3365426 0.64323467 1.6143866 3.5818193 2.3284094 -6.620913 2.491754 1.2693214 -4.7084746 -2.629303 -9.006456 -9.228288 7.701723 -2.7121649 4.485359 4.9584107 -1.1477796 10.001279 4.8151627 -3.7805903 -2.401134 0.056974214 10.60321 -12.371518 7.9728565 7.224661 1.1646751 3.9040926 8.283042 -0.70744497 -12.89148 1.2888823 8.4304 4.791732 -2.310777 -8.518471 1.1896578 8.051192 -4.3390455 1.8195288 0.4220328 2.1525347 12.147369 -7.8101587 -2.7280667 2.3191068 -7.8778834 0.81334585 11.06309 -10.172899 -17.696667 4.1265354 -2.8780835 -4.891318 -0.07211572 -0.89205074 2.6685133 -10.999176 0.7308253 -0.08053583 -7.284426 -2.4115317 8.7375765 -2.5391088 12.21034 8.727454 -2.3523667 -2.0796123 1.2951167 -0.100320786 8.155075 2.1493502 5.04911 -3.820059 6.4005737 -0.24109945 -8.450404 1.8070275 10.973321 -0.4668551 -7.6761713 -4.400386 3.6587036 -1.7831583 -13.189119 6.1543694 -5.4261913 -1.366962 11.912002 -2.0141327 -0.6695313 -1.8624619 -2.949205 -4.41839 3.2685676 -2.753727 -0.038480185 1.2596903 6.757455 -12.142385 0.22353001 0.2977871 0.72409105 3.341483 2.4062858 -7.0857663 9.79675 2.2065833 -1.6099656 13.034975 6.2698913 4.3892694 7.981772 1.8374233 0.08375607 6.506837 -2.9952295 -4.493902 2.6272469 -12.263359 -10.673645 -5.7912893 -7.367954 1.1778862 8.984585 -5.126271 4.622638 -5.1266 5.094067 13.728784 4.225873 -4.4865723 -2.8549676 -1.3232285 -6.958836 -0.36714646 1.362148 -2.6559062 -0.64559054 -8.110807 -5.211905 0.19128664 -4.0218053 -0.49437466 5.6965356 1.4233274 -7.8784223 4.1604366 2.097222 9.745437 8.958015 -0.65376794 -5.026229 -1.067046 5.3743124 -2.0402322 -0.8988246 -11.785032 0.80752116 -3.1998687 -9.762714 4.434212 -9.761143 2.4154296 -0.87952185 1.6531092 0.6144009 8.808926 2.081931 -4.0860214 2.6088557 11.479754 9.818926 -8.261134 4.288327 11.416792 2.051898 -3.5894032 -11.584749 -6.964261 -5.7915025 11.388 3.661094 -1.7101562 7.5682616 -1.7655137 4.7475452 2.5507848 0.67425716 3.131741 7.691078 -4.3618784 3.3223677 -6.640315 1.9274875 6.251587 2.411964 3.6804833	Pyrvinium is a quinolinium ion that is 1-methylquinolinium substituted by dimethylamino group at position 6 and a (E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl at position 2. It is a anthelminthic drug active against pinworms. The salts of pyrvinium can also be used as anticancer agents. It has a role as an antineoplastic agent and an anthelminthic drug.
62349	1.4383633 2.4419365 -2.5397706 -1.0691307 -2.9205303 -1.7518442 -2.6022432 -0.7292768 0.7325036 1.4177192 0.6856302 -1.9405425 -1.4608142 5.859027 -0.5244165 -0.2850017 2.9743767 -0.54366875 -4.449912 2.5177886 -3.811788 -3.236525 -3.8701334 -0.40376857 -4.0314116 0.802489 0.07156336 6.579857 -0.32965907 -1.9535499 2.592504 -0.52655995 -0.4792753 3.1630466 6.1829004 -0.1860855 0.24976715 0.23477209 -3.5179672 -1.0825776 -1.2961212 1.6577724 2.9004726 -1.2415355 -1.1148547 -3.7166202 1.9654369 -0.64612705 0.70021933 3.029287 3.3673327 -1.0262922 2.0454502 0.23594609 0.4979357 2.3938394 0.9471279 1.2786281 -0.7101935 -0.054460928 1.3424108 -2.8417778 -0.17459142 4.727001 -1.1685477 -0.720797 2.3182957 3.2239234 1.5149512 -1.2802726 -1.8768035 2.0951924 -3.048622 -1.6079807 1.6018739 -2.3619244 -2.1819367 5.78713 2.4916828 3.2350903 -1.8749286 0.050118238 1.2696135 3.2644012 1.9429964 -3.7202156 1.5779938 -2.7650669 6.4617844 -3.987015 -0.17240787 -1.2331967 -1.3223541 0.19681655 -1.9963137 3.0388935 -1.2376945 1.9760298 -0.2452575 -0.43890822 0.5954553 -4.6751537 -3.4225945 0.26133335 3.4355056 1.6247237 -2.5455375 -1.7352481 -2.4565313 2.1536727 -2.2128658 -1.3030668 -0.17649828 -0.5923731 3.5151443 -2.5985146 0.2857344 0.38371193 2.9400387 2.854389 0.75165796 1.321452 -1.4485009 -0.15930153 2.8712928 -5.2994175 5.878052 2.1409974 -1.9357021 3.356822 3.1093185 0.24284151 -5.207079 1.7455946 5.534001 0.32432163 2.3192625 3.0918598 2.9709194 3.6062903 -1.5864186 -0.81017244 -1.6159499 2.063521 0.3278206 -2.2020931 -2.0697308 3.0765424 -2.835575 -0.56864035 -1.2408592 -1.0342256 -5.1221085 2.855711 0.8991127 -3.1081078 2.6820624 1.4507729 1.7754875 -3.2685523 -3.0470676 0.47407272 -2.5045981 -2.680776 -2.276746 -0.7512525 4.885519 2.3755946 -1.1605673 -2.0313723 -0.82204366 3.203119 0.8067043 0.29179418 -2.7198827 -2.0496697 -0.31870833 3.989246 -1.095359 0.67934465 -0.52461076 1.4504628 -2.576331 0.13205974 1.4020995 -0.99386775 0.2878653 1.301251 1.71097 1.6672082 1.0588187 2.9275465 1.5393212 -1.5905516 0.9421108 0.0124569535 1.6052109 0.12938383 1.5035992 2.4415226 1.2797115 -0.21884929 1.4045408 4.3738976 0.6637385 2.09168 0.39928913 -1.7266703 0.13954023 0.69140756 1.9646931 -1.8745594 -0.705323 -1.6271076 -0.38941878 2.6475327 1.4951731 -1.3611355 -1.8401935 -0.0135436505 1.5010551 -4.0456495 -1.1636256 0.14089148 -1.045125 -2.2085905 -1.5083771 0.09664747 -1.5826228 1.7857225 0.5611938 -0.54518485 2.8211899 -0.3743827 1.7749087 -0.49608642 1.3001292 1.252698 0.14941621 -2.7738714 -2.4188514 -2.1944263 -1.8299037 0.32436022 0.16721436 0.040993348 -0.2036095 0.8696126 -1.0938699 -3.324976 2.911758 1.4627321 0.18392327 2.9549365 -0.10103895 1.6186453 3.127155 -1.7999831 -0.81710756 0.79609996 -2.197038 1.2357098 -3.169309 0.33771515 -3.139774 -0.013882652 0.75498635 -1.3563375 2.3205342 1.737327 -0.27607638 -2.6198196 -1.7468472 0.927187 2.69493 -1.2993693 0.81650263 -0.28660798 -1.2555727 -2.076003 -5.776789 -0.6912551 -0.62260264 3.4818177 1.9200548 -3.3088405 -5.578141 -0.777323 5.0434723 1.8121547 0.29877695 -1.495733 6.113331 -2.916564 -2.3929102 -6.378788 0.0378505 -2.8078372 -1.0320529 3.0396266	7-isopropyl-4-methyloxepan-2-one is an epsilon-lactone that is oxepan-2-one which is substituted at positions 4 and 7 by methyl and isopropyl groups, respectively.
7098651	2.6626482 1.9845834 0.7335296 -1.4659393 -2.6989915 -3.425313 -1.10034 -0.45404702 0.36398378 1.5597181 1.4152924 -0.7334948 -0.9580629 -0.2502528 -0.53737795 0.6523038 1.987972 -0.056707054 -0.58566564 2.8559906 -2.6721582 -2.1865056 -2.9093091 -2.5946758 -1.7436459 1.4455215 0.7456987 2.6206527 -0.11671051 -0.12361333 -0.33417505 -0.44772556 1.0779074 2.3569605 3.4371755 -0.3238045 -0.5266064 0.94445723 -0.06117791 1.9577956 -3.6907854 0.50604576 2.064278 1.1587131 1.413307 0.6020146 0.8616903 -0.9581854 -1.690009 1.0078048 2.6422448 -1.7584593 1.223163 1.0148787 1.9073842 1.8296545 0.5902102 1.7659487 -1.9385989 0.79481745 1.2840819 -0.7304622 -1.3386717 2.1770558 -0.662753 -0.57550395 0.2627126 1.0076399 0.4190237 -1.3177942 0.353974 2.572475 -2.5187404 -1.6099547 -0.30606952 -3.0945163 -2.596881 1.6192113 1.3167224 0.73313373 -1.393336 -3.3006647 -1.0360816 1.3085812 1.6022974 -2.3802195 0.28316823 0.82972866 1.8855165 -0.5313718 0.1740099 -0.26289394 -1.3411926 1.7171736 -1.8203496 1.1492286 0.3095895 -0.98650825 -0.84178483 -1.7650437 3.1807365 -3.3990808 -3.2753997 -0.89895 1.9154752 0.16680777 -2.3936706 -2.0211709 -1.3603522 2.646103 -0.94761735 0.34995925 1.3527786 0.51275563 3.688962 -3.5250034 0.19227105 0.12401453 2.3395474 1.05904 1.4284447 -0.99488544 -1.6953152 -1.7557986 1.8658782 -3.3286648 3.6035886 1.3041369 -1.7335544 0.80407715 0.28494626 0.56274617 -4.1049423 2.1703458 4.2721176 1.9300777 3.1503315 0.5774128 3.7322426 1.952819 -0.91049707 -0.8309458 0.656162 1.9787256 1.9492046 -1.7558043 -1.1029971 3.5912871 -0.36860722 1.3503761 -0.30883062 1.5907893 -1.7098832 -1.7544712 0.8171604 0.037486922 4.0744166 0.82712036 1.8777622 -1.208967 -4.682304 0.22442968 -2.2701101 -0.32506385 -1.624805 -3.0147982 4.9533925 1.3366399 -2.4370081 -0.3083524 -0.54440725 0.37157992 1.7339236 -0.04501231 -0.15948552 -0.39082608 0.53790605 3.6937306 0.14129077 1.0468266 0.214848 1.0077255 -2.9421096 0.08043572 0.48761246 -2.1861136 -0.0545979 -0.66540474 0.37780952 0.845047 3.0180357 2.4412138 1.4979609 0.21910587 -2.0416603 1.8919466 2.3514755 -0.06947634 0.4432023 0.48541194 0.14016676 -0.2616835 1.9776299 3.46782 0.076207966 0.4528877 1.2039323 1.2776097 -0.7319458 3.3736582 0.28805125 0.059000704 -0.86546713 -0.27931383 2.0681825 1.0181749 -1.2945372 -2.918526 -0.57202375 0.46509463 2.6341038 -1.4268323 -1.2848914 1.2871864 -1.085907 -2.46303 0.32633042 -0.39480162 -1.1369073 -0.16680028 -0.38831264 0.48900136 0.67347646 -0.13181113 0.9109405 0.9504098 1.4089197 0.17591518 -0.32815316 -0.16955526 0.4621719 -1.7911292 -2.221091 1.0249575 -0.2487722 -1.5439978 0.6892208 2.441411 -1.2884352 -0.9848347 2.3802714 1.5834447 -0.97421974 1.2188321 0.43940964 2.0776615 2.4589753 -3.8093812 0.8592601 -0.25875214 -2.1837769 -0.7731552 -0.45414394 -0.32391602 -2.6119556 -0.58625764 0.19672722 0.38099912 3.1164215 0.41397506 -0.2998169 0.94427985 1.5947784 2.347514 2.9825888 -0.63318235 0.8293862 -1.849865 -2.574077 -0.5384024 -1.6503273 -1.5999869 -1.1604158 -1.3069633 0.69083923 -3.3614008 -1.706353 -0.79273117 2.1446517 -0.16372332 2.8391452 -1.9918983 4.0528684 -0.3406111 -0.4413914 -4.3839054 -0.26240614 -1.7304311 2.7808967 1.557082	Cis-3-hydroxy-L-proline zwitterion is the zwitterion formed from cis-3-hydroxy-L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH. It is a tautomer of a cis-3-hydroxy-L-proline.
91972249	2.9220903 17.226496 2.6823921 -0.9363255 4.88235 -25.797218 -2.5702515 10.124942 13.769618 7.523509 5.9032984 -12.766537 -5.883994 12.260132 6.5899243 -3.6377494 6.69888 -3.509814 -30.638493 13.285527 -11.217767 -14.455083 -17.150429 -7.23184 -13.406236 2.051407 -1.8913636 11.600878 -1.0223247 -11.682285 1.7622876 1.9760329 4.5307016 9.048739 19.51471 1.1778737 -0.001757767 14.225871 4.357265 -3.250649 -12.868762 6.4138856 -4.3100104 -4.1262584 -11.449566 -0.07256893 3.5440834 2.8978925 0.44389963 12.706068 14.079084 -3.961031 9.597116 7.710168 15.5693655 -3.454171 -3.6665113 0.296876 -8.568237 -7.8254247 3.3379116 -8.545128 5.315373 9.717419 -8.60722 0.5360281 3.942264 3.1200588 4.2447658 -0.15963516 2.5721278 4.5914674 -15.259903 6.2028966 -0.19720316 -0.56516886 -18.442812 13.488611 2.5704303 5.942263 -5.808332 -8.828452 -1.3238733 6.2108617 0.4650728 -0.7954013 11.632636 4.6669283 10.26526 -9.803949 -3.4999144 -3.7645783 4.5682817 1.0013202 -5.0239153 -2.7274094 12.396353 -2.7224007 2.5556657 -3.5669038 8.24092 1.985595 -15.722824 -0.98175037 4.7913117 -0.23988447 4.1580877 -1.5773208 4.249263 12.606139 -10.258758 1.6392163 -3.1183012 -3.9106736 16.820042 -5.1530643 -2.1647983 3.2776322 15.234055 9.387899 14.240947 -0.5794373 -22.433132 -2.243113 10.387337 -19.272089 25.551184 11.4374895 -7.3171062 13.693239 4.764808 4.505674 -15.767885 17.922564 28.253466 4.0168843 8.533056 -1.5283313 20.447805 16.778141 -1.0483909 -2.9737856 3.1731532 9.74719 24.586653 -12.098138 -6.9946313 22.316923 -18.912844 3.0601635 15.262357 1.8730834 -21.348948 0.9155021 -3.633551 7.5488315 21.210623 15.919322 20.650766 -8.071129 -14.439062 0.29780722 -18.082457 -4.179041 4.8991857 -10.8866 33.878834 9.159193 -10.684091 -2.0468543 8.153601 7.1608596 14.188204 -5.8217053 -0.15451697 -1.622188 15.430253 6.700951 3.735937 2.306542 -5.588488 -0.5829449 -7.259519 -4.295227 10.605281 -2.2700555 0.33107892 -6.9865866 1.2741442 -5.2886105 15.175566 6.1854124 3.1799438 0.70425415 -3.407083 6.493079 1.4980212 -4.0358033 -2.2040837 -1.092464 -4.200917 -6.0694137 9.242323 15.047029 6.4946976 2.990545 1.2481549 -4.9352303 7.580961 12.595342 4.0967054 2.0920296 -3.823572 4.4034967 -2.359349 11.331973 -0.23707482 5.0802474 8.938943 -5.0072064 -3.9747288 -12.457134 -6.503991 8.478376 -9.273447 -11.225569 -7.498599 -0.93656164 5.2332087 -2.7152474 1.0878823 8.551111 -0.5260868 -0.33153325 -3.575793 1.9815884 15.64882 -2.4012918 -9.454102 -6.463248 0.09090619 -5.0467935 -5.1149216 -1.3476459 10.25204 -2.1886644 0.93628335 -8.160209 -2.6934197 -4.8855643 8.158644 6.4176936 0.444567 1.4756414 3.3927438 11.233501 -1.2480857 -19.859928 -7.1889524 -1.1762809 -6.7659187 -7.1849785 0.66857433 0.92788184 2.5286725 -4.6256065 4.6098485 3.3274655 3.6139717 -1.2977505 0.8179556 6.03909 8.253274 -2.9729538 20.262367 9.326536 0.091962814 -12.045426 1.2909799 5.2521815 3.0756545 -7.2954698 -2.0355384 -0.635047 7.0633535 -13.441742 -0.8919627 -9.196555 7.9154925 -4.1787987 8.125599 -6.1971965 14.8666315 -5.511732 3.3971574 -13.067174 -4.146259 0.7411005 4.805875 6.495824	2''-O-malonyl-ADP-D-ribose is a nucleotide-sugar having ADP as the nucleotide fragment and 2-O-malonyl-D-ribofuranos-5-yl as the sugar component. It derives from an ADP-D-ribose. It is a conjugate acid of a 2''-O-malonyl-ADP-D-ribose(3-).
34231	-5.490264 4.8906827 -8.198286 -6.7332854 1.3888924 -13.439593 -7.068566 7.493578 -0.9503087 4.599131 11.778429 -11.140452 0.31129014 8.814807 6.6393385 1.5553696 11.009946 1.0295627 -22.41565 10.745734 -7.90749 -17.165497 -5.7883887 -12.889042 2.082442 -4.4874177 1.8383219 17.055702 -1.3254193 -7.78089 4.6387477 -9.501506 8.003675 11.080811 4.8238087 10.122566 2.1738052 5.1434155 -1.3319246 1.07689 -10.1312275 6.0075345 2.7699912 -5.375539 -3.601169 -7.7838964 14.473483 -4.57739 -2.81156 15.607752 15.272173 0.9916434 8.778708 9.996143 -1.512686 0.9611712 -9.672313 -1.9547966 -6.603912 -2.0429916 0.5241939 -6.1582823 0.31559086 5.6221037 -4.822159 2.2831233 9.571185 5.8320413 -1.0731047 6.9771585 1.1026758 -0.4157385 -7.3516393 1.501624 -3.567893 -6.9602594 -16.331352 17.015186 14.817866 12.30634 -4.7770367 -11.513713 0.6304138 4.59257 0.3806556 -7.4011025 1.1216637 -5.9894447 21.163475 -5.9250736 -3.0905058 -8.026325 -3.6623278 5.8947806 -7.811609 4.063696 4.503736 -1.259721 -11.453792 -2.9767747 3.4120817 -10.864667 -19.851217 -8.918115 16.773804 0.9775156 -5.310138 -8.19352 1.7670758 2.3630776 -9.247002 -6.4051948 -6.7617674 0.4984393 15.806679 -8.291943 1.6385484 2.1203558 6.0045567 11.572936 4.4372015 -1.6316748 -11.303492 -5.822339 17.973288 -14.426171 15.034523 14.140014 -6.514952 5.9890523 7.1953535 5.4510145 -19.525587 8.079793 18.042486 7.4674807 0.6228188 -10.084068 10.429492 13.498608 0.8275901 -6.0744443 -4.3958454 11.131643 15.707463 -11.906369 -2.7354045 7.6139827 -15.071289 -3.789707 13.508405 -5.6509786 -23.336145 6.137576 -2.6729734 -0.09084244 16.704433 -0.2818277 1.6346436 -14.606337 -12.540919 -2.9353833 -9.431386 -4.4231534 11.51737 -10.237077 28.822824 11.219754 -11.5884285 -14.68526 -1.7445565 2.4130566 17.055927 -2.6584342 -0.18922675 -5.010643 9.942887 7.2761183 -10.19023 4.228725 7.112739 -3.8410993 -17.52461 -1.5784435 6.347872 -1.3343543 -5.8515296 2.8345735 0.6589658 3.877223 12.311864 -2.7071865 3.1160767 0.56750846 -13.7272005 -0.099240765 9.76988 0.024300583 -0.8397006 -1.4812449 -4.466252 -17.029366 4.3753953 15.084799 -0.644404 -0.96307397 5.0324163 -3.4294415 9.613827 5.6322703 1.832834 5.181779 2.8204682 -2.1960497 7.80071 5.0699 -6.4562445 -0.62106246 -3.7933035 -5.5466743 6.7106633 -10.375863 -14.582138 0.4676867 -13.080809 -3.5802941 8.693349 -0.18703026 -3.4932077 -6.311995 3.4567404 10.235397 0.9043968 1.5972128 -5.111422 4.4173274 -5.720323 1.4817635 -1.5172489 -5.4155517 0.3649027 -11.234105 -10.464166 0.4256656 6.0663476 -6.4019113 6.834967 0.84180754 -9.322293 2.981022 10.734099 11.905728 3.0578368 4.448226 -12.460615 1.0929819 8.340217 -14.044378 1.8418214 -7.979469 -2.2384353 -11.800544 -8.522704 3.3238432 -11.520932 -4.166832 -1.4246751 7.371276 8.218452 9.481649 7.6925564 -5.67238 4.146978 16.365831 17.361942 -8.386692 4.505605 7.3279853 -0.99845034 1.1686804 -20.042374 -11.192249 -6.755242 14.710256 11.62298 -12.070724 3.1368253 -2.7583826 11.477499 -0.6064087 7.521681 -5.415636 15.971491 -4.1882224 2.6704986 -18.303448 5.7777343 -5.5602174 2.0652156 11.094839	Enterobactin is a macrotriolide produced by certain members of Enterobacteriaceae, e.g. Escherichia coli and Salmonella. It has a role as a bacterial metabolite and a siderophore. It is a crown compound, a member of catechols, a polyphenol and a macrotriolide. It is a conjugate acid of an enterobactin(6-) and an enterobactin(1-).
72551508	9.57696 29.740116 5.4773955 -11.990064 5.2591963 -30.25656 -9.738206 14.836421 -7.033313 21.544928 30.040344 -21.039173 3.659718 11.284231 8.689819 -10.598666 13.130966 6.6841974 -45.740814 17.658154 -19.521978 -18.1771 -16.832413 -25.317976 -22.547981 12.698597 6.5125194 30.280146 -11.919109 -19.373394 0.88767004 -6.4752827 -2.5343063 19.460995 35.323853 16.41868 3.8829393 28.680727 -0.46779236 8.815728 -9.226556 -10.49492 -8.475016 -8.875575 -28.221685 3.2756355 6.9857235 2.5139878 -5.6950126 15.755518 29.66736 7.421551 20.455454 16.905584 20.973993 -12.061777 0.6451105 1.8238795 -7.494221 -18.489359 5.2542725 -23.814766 10.792061 30.662834 -0.960265 0.18020692 8.424494 1.4507031 10.107555 -8.769326 5.8282948 4.4086485 -24.435804 11.534073 -1.4720416 8.446704 -20.466452 19.857903 11.118417 9.398835 -13.120463 -7.021309 3.425674 22.272776 5.111505 -4.377365 10.922661 4.997887 28.812328 -20.458418 -1.7044334 1.0722973 17.237186 -0.69437283 -8.94358 -1.6215166 11.931461 -1.2349267 7.5611544 8.26305 15.438089 10.528772 -18.083693 -3.4543574 -9.570293 4.476291 -0.061894402 2.9774184 12.7210245 30.207497 -23.390545 -3.1111767 -25.154942 -8.836255 12.554886 -0.10795516 -13.632698 12.240966 21.003794 23.41146 33.45269 -0.4456958 -20.162682 1.0325898 22.832956 -42.916428 39.141335 31.38149 -11.871275 33.02196 24.483643 -8.619366 -22.65385 21.918224 36.061184 -6.3698006 11.831981 0.064356565 38.93283 20.691402 -5.1427913 -6.053924 8.879575 21.384134 36.970924 -39.349396 -10.669167 37.24079 -32.61372 2.2644281 14.960071 -2.7774131 -35.15076 7.2069197 -10.983375 8.05086 18.829868 30.537357 39.58348 -15.664631 -24.926643 8.19104 -23.089739 -15.016414 20.336243 -8.388866 31.920444 23.218761 -18.132275 4.1473613 5.744142 19.953285 11.899112 -2.1599162 1.7136667 -2.6984434 37.568733 11.854647 -10.439857 -9.596022 1.2255421 1.1123252 -11.449536 -2.5780632 24.301851 4.0997777 -6.542637 -6.7826138 9.176433 6.678328 17.137264 23.498297 4.3016686 -6.717491 -0.68870115 15.53067 10.141286 0.9524746 4.6240654 1.6641626 -6.6263623 -7.798214 14.732651 14.040437 8.885552 -3.4416203 2.957929 -11.06251 15.484815 9.115021 0.518455 8.298785 9.947891 -7.366618 4.799921 7.708908 -2.902313 -0.37034637 18.839949 -7.9223285 -8.73446 3.3718925 -14.082983 11.820346 -35.849277 -3.513878 -16.863358 -0.8795237 -4.1187444 5.2450294 6.5743775 14.480668 -7.3180056 -11.927326 3.5236185 1.8857821 29.600698 -7.1956887 -14.034243 -13.218606 2.517515 -1.680325 1.3079731 -8.400669 12.19902 4.9686384 -2.7727993 -8.635494 -8.861937 14.574876 24.965155 10.938624 3.8878095 3.8193767 2.6962512 0.9317019 16.20908 -23.050304 -16.893507 -8.741233 2.5752923 -14.497602 -9.285128 -7.8064957 9.197295 -1.3641896 17.70376 -2.545821 19.495766 -9.197434 -6.1744113 3.1700716 10.206073 -0.39281473 19.149801 21.905281 -4.503182 -10.694132 10.674257 -4.0984926 -6.914376 2.0597088 -12.094374 4.7104793 21.005232 0.6289545 1.6104717 -12.369147 16.611109 3.4354856 17.467245 -2.5704386 20.695978 -7.7196536 7.6562138 -18.869408 0.5000963 9.630014 6.5718274 8.749414	(3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA(4-).
91854509	-2.327127 9.6331835 5.842348 -0.01698343 0.92930377 -25.047787 2.4111876 -0.91676736 15.456633 4.9076033 -1.6525576 -7.154688 -12.516331 10.375101 6.412874 -3.263135 6.6705704 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268465 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.2094176 -6.1807647 2.5901737 -1.5200398 4.106867 10.553971 21.651543 -0.8504305 -6.4560146 11.793383 2.688532 -0.27513066 -14.779298 3.548127 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929898 0.50187653 17.737722 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477346 -2.0348852 2.149269 -8.80338 -8.832501 -6.0497727 2.8151631 5.634663 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.5079725 -1.5093744 -0.9675826 2.2456665 -0.8849634 -6.8859825 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127221 12.198043 5.784292 0.05041632 3.8765001 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763753 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976498 18.285799 26.465326 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916312 0.7550255 5.9930053 4.4381948 26.932392 -7.2063165 -10.398539 18.721075 -15.527658 3.4320884 12.275757 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696689 -2.9476354 -0.7403698 -13.8894005 2.8463154 -12.124667 -0.4190532 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.742531 6.607508 2.2565207 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.6887306 -0.17064288 10.499933 2.9981654 -2.3677135 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.50390995 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394155 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.533235 -3.2487824 -1.6534991 -1.437134 10.91601 3.7739246 1.395242 -8.576841 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710343 3.9322748 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372954 0.2677956 0.45074913 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.7428737 -5.876205 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.9200106 9.933538 4.575466	Beta-D-Galp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Glcp is a branched trisaccharide that is beta-D-Galp-(1->3)-beta-D-Glcp in which the hydroxy group at position 4 of the gluocopyranose moiety has been converted to the corresponding beta-D-glucopyranoside. It is a trisaccharide, a beta-D-galactoside and a beta-D-glucoside. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp.
174157	-1.9376917 7.107217 -0.20292875 -2.1387856 0.5700388 -17.170317 -3.2960453 0.89768934 5.5101314 2.8333588 6.717057 -9.642519 -3.3813646 14.3463125 8.873783 0.26820508 8.997094 -2.644843 -21.584854 9.926782 -4.6670938 -13.6083765 -4.1895156 -7.455434 -2.5815105 1.9405646 1.3640382 11.425816 -1.1670693 -3.139079 1.1909745 -1.8853081 6.355628 8.6032 8.283566 2.4111018 -1.2411925 5.847161 0.5610655 -3.9257576 -7.03369 3.0036275 -0.76318705 -6.2857876 2.1778915 -3.492635 7.3315983 -1.9030734 2.4092724 15.672231 7.949568 -1.5676332 7.3594065 3.4304078 4.5111504 4.5488377 -9.342847 1.165168 -3.737913 -2.3815718 -1.4667736 -5.498952 -3.2582521 4.1427407 -2.5157151 -3.9591882 3.5813215 5.332642 -2.8456745 0.7580089 4.6292806 1.3337971 -2.8271394 2.4307094 -0.7373238 -8.051656 -13.85542 15.661837 7.902849 7.0003037 -1.294469 -7.8579555 -2.56238 0.61538285 3.083738 -2.5777476 2.1154685 -3.651 12.901755 -6.130235 -1.1928698 -6.422746 -2.0915866 1.0048699 1.1551627 0.27295384 5.131444 3.1439295 -4.9726863 -1.5302421 5.169239 -10.13008 -14.306739 -1.8778056 10.433285 4.1260304 -2.2241776 -2.76892 3.0962398 -0.7518579 -7.211714 0.72898585 1.0226395 -1.7459322 14.350706 -9.054917 -1.7809987 -1.571042 7.0978603 10.669264 9.306976 1.7125783 -10.613288 -4.264724 10.987671 -15.366 11.768426 8.014481 -10.949465 6.1034036 0.9004677 2.6217148 -12.827591 4.69164 21.130186 8.767215 2.2009616 -4.229874 9.812929 14.336458 -7.3330264 -1.9332888 0.5304046 6.9786777 17.716225 -8.983094 -6.241888 6.2480564 -12.022739 2.8788786 12.318693 -1.2056721 -19.000149 4.1789026 -3.726378 5.472786 14.624588 4.357799 5.6739526 -10.14269 -10.531674 1.9394456 -4.363672 -3.973439 9.187295 -4.063606 22.800936 6.963864 -5.8666 -6.8776484 0.7518949 6.511455 10.094184 -4.5130773 -0.21052505 -0.2415657 7.5541134 6.561783 -3.884127 5.917039 -1.9712067 -1.2574497 -14.749469 -4.235246 4.4476357 -4.81269 -2.5951886 -1.5301268 1.0248296 1.7805452 5.866504 1.5043087 2.6323428 4.3094683 -7.615005 3.4990375 6.064709 -2.7262409 -0.6586044 -0.67298555 4.041438 -8.886287 5.942607 9.232187 1.8807067 -1.2012005 -3.9220753 -2.1735444 4.0191646 5.0803185 0.39947298 4.7366815 -4.000245 -4.859685 1.4963169 3.861984 -0.7526019 3.409518 1.0946345 -6.3296266 2.591481 -9.193698 -4.596411 3.4796238 -6.489505 -7.753871 1.2110889 -1.9469025 3.1488156 -3.132296 5.454613 8.136759 5.4542046 -0.25564265 -5.874177 -0.2501187 2.011619 1.1068369 -5.1856794 -7.2423005 -1.7022611 -8.276062 -7.288631 -0.35726213 6.263478 -0.5583326 2.1429644 -3.0786169 -1.826796 -0.464071 3.69998 9.542229 -1.0040798 4.317041 -0.2743746 3.0606096 3.1672 -12.757719 -2.5291054 -2.6745682 -4.3359823 -8.530604 -3.5289304 3.1993072 -7.851103 -1.3447968 3.797752 2.2076766 4.5692225 4.1836586 4.1971965 -2.539964 0.10990614 11.35235 14.473191 4.5799437 4.436235 1.9947536 4.713887 1.4330415 -10.417225 -7.877096 -4.83657 5.8347793 11.188293 -10.533336 -1.0732993 -2.8305726 14.536764 3.771793 0.8326744 -1.9931314 15.115742 -1.1164029 3.5569274 -11.774642 3.5530236 -6.2769685 5.9645824 6.24548	Plantagoside is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 4' and 5' and a beta-D-glucopyranosyloxy group at position 3' respectively. It has a role as a plant metabolite. It is a flavanone glycoside, a tetrahydroxyflavanone, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
5281617	-3.220519 2.6352112 -1.2936192 -2.6508415 0.7565471 -7.886883 -6.6695113 3.0276127 -1.4122863 1.207214 7.805566 -8.950676 0.5834531 12.431952 7.1647944 -1.3905324 4.3086457 0.3985362 -11.350201 5.338064 -4.2250586 -4.40104 0.9756309 -6.0507197 2.1597772 -0.791974 -2.3689976 7.165368 -3.6515517 -2.736619 -0.4301515 -1.0583513 4.6338096 3.8451395 -0.08860799 4.3495564 0.7090519 1.9167557 1.7892973 -1.7383574 -1.3448273 2.22758 -1.0213823 -6.8291483 2.3389237 -3.0345678 8.940908 -4.434685 1.7616334 6.8986344 6.921836 -0.5246593 2.655091 3.8400912 -1.7463701 1.4918561 -6.0315914 -5.3685923 -4.071686 -0.77383655 -3.432791 -2.5051515 -2.7391703 0.9766177 0.006854959 -0.6973996 0.642558 1.6642635 -1.1616035 4.617835 3.4793165 -0.7892812 -0.42089558 1.8490821 -2.9513826 -3.7737007 -7.547506 10.554077 7.1302404 7.267842 1.2871945 -4.771568 0.8543764 -0.23718974 0.8121429 -1.0843496 -0.22712737 -2.7450595 9.866657 -4.1621356 -1.5800368 -7.6256695 -0.35236764 -0.4878931 2.6713727 0.27050766 1.2454743 0.44574684 -4.8064046 0.38223276 -1.9712547 -6.720309 -6.81531 -2.1241283 5.202236 2.195065 0.07122342 -5.6910715 2.4201458 -0.11559294 -4.9064007 -2.431283 -2.941544 -0.84936583 7.7762866 -3.8010118 1.8556845 -1.5739175 2.7945151 6.42083 3.8599925 0.08288673 -4.5542297 -2.9861815 8.199259 -6.528634 4.483041 6.093358 -4.3211336 1.3050371 3.1815095 1.7977632 -7.0752 0.3693886 9.546069 5.740108 -2.4684114 -3.7205503 2.422637 7.334144 -3.0116267 -2.4612014 -1.7182456 5.2140803 11.073721 -5.8253393 -0.68590474 0.36341345 -6.0957427 0.5019712 9.59103 -3.8770847 -13.532743 2.6394532 -4.4760633 2.4072983 4.9807262 0.7087393 0.03550151 -8.378301 -2.2911599 0.20911306 -1.8820511 -3.2501361 10.724692 -3.4211793 10.580936 4.936464 -2.8132815 -4.365034 0.6242814 2.2681239 6.0681815 -2.3546913 2.4384127 -1.910544 4.8405523 0.24507408 -4.5023694 2.980026 5.342874 -1.6683582 -8.53878 -3.1055753 3.604326 -1.6997538 -6.7710342 3.5516741 -0.62126446 1.422409 5.7144613 -2.2709804 0.2498746 0.05100116 -7.1899247 -1.6931016 3.440922 -1.7282413 -2.169547 -2.0316563 1.4280697 -8.774689 1.3358531 2.7147822 -0.86916786 0.08113203 -1.4463844 -1.9578137 5.1692567 2.504011 -2.5746102 6.4383516 0.90676135 0.62721 4.1272554 2.2558074 -1.4511851 5.6768985 -1.4738132 -4.129875 2.087994 -9.498242 -6.283945 -3.6291564 -6.0280576 -0.6400996 8.312023 -3.5775769 1.7871495 -5.5244775 3.5901492 10.305103 2.935567 -3.1987178 -4.4141707 -0.57508653 -2.2357538 1.4079083 -0.035458446 -2.3732827 0.6694547 -6.2691092 -5.3209004 -0.35300976 0.99886876 -2.6011808 4.646309 -0.70182204 -3.7203908 1.6284851 0.73131436 6.0374684 4.807444 0.13048911 -4.1416287 -0.38516125 3.1048827 -4.96982 0.9513647 -7.6753407 -0.48499042 -4.7169633 -5.763345 5.3015122 -8.220241 -0.5897794 -2.156747 0.60160875 0.5583534 5.7423806 4.0594444 -3.5277877 -0.36195546 10.470659 10.210797 -2.577255 4.678743 5.5518823 2.3218858 -0.9787477 -8.64274 -7.636417 -5.496973 7.459812 5.4103975 -3.9023035 3.8377957 -0.30689445 7.4564676 1.6000539 0.41820732 1.068523 7.1688495 -2.533508 2.9668498 -3.4869623 1.682513 -2.2946029 1.5882345 4.6952	Genkwanin is a monomethoxyflavone that is apigenin in which the hydroxy group at position 7 is methylated. It has a role as a metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from an apigenin.
47812	0.13312635 4.494852 -2.13419 0.7047421 3.298802 -7.6289544 -8.228554 1.8356478 -2.0603988 3.812801 5.309371 -6.9395437 -1.0004121 9.648239 3.8231952 -0.87362397 5.933896 0.3718671 -10.5973625 7.766667 -7.401431 -2.1083887 -4.988967 -7.8279185 -1.825656 1.1420171 -0.7437864 10.282754 -5.5967903 -4.7944417 -1.4680523 -1.0180494 1.3319224 7.8676724 5.39682 1.3399563 -1.3464109 7.0882645 -2.8931634 -0.9156222 -2.3578866 -0.4451359 4.9237323 2.1139574 -3.2063594 -3.1958437 6.9408064 -3.3257577 0.53905964 5.627988 3.7541316 -1.6686049 5.5519686 2.3572876 -1.0076184 -0.1507055 -2.9445448 -1.6833934 -4.9809775 -2.3160224 -1.2830477 -2.314406 -0.7893672 7.581876 -3.6575909 -0.30270672 -3.3411372 1.8998016 -0.4327808 0.31153208 -0.594632 1.8537346 -2.3310263 -0.6310032 -0.4924743 -3.5974398 -6.673161 7.327107 6.983758 8.234174 -0.30644652 0.028661124 -0.51489544 7.7441025 -2.1076522 -4.3869753 1.6254152 -2.0024981 9.586736 -4.5994864 -0.6919037 0.62388265 -3.213505 2.0015259 -2.3446624 2.3061793 -1.2010437 -1.8387045 -2.754945 1.4247358 -3.3737555 -2.1582637 -7.511746 1.678945 5.3494596 2.6555934 0.10048426 -5.3164234 -3.3005898 7.372501 -4.9388547 -2.7474144 -0.69542146 -3.3962972 7.7881975 -7.925056 3.8557208 4.7500367 4.8701944 9.13586 3.88169 2.6781979 -6.122019 -2.4903839 8.685143 -8.520032 11.701567 3.2783701 -0.7451148 6.267676 7.561394 -1.1209179 -8.927465 8.138877 8.498736 2.4152775 3.109162 -1.9868566 4.426399 9.78636 -5.8234224 -0.5198622 1.5480132 4.1373763 9.988249 -2.12213 -5.160873 6.544623 -6.7293005 4.208977 4.424521 -1.5835834 -7.2069364 -0.5502029 -1.4899526 -2.0496185 5.2575994 1.0503799 5.7626967 -5.882603 -8.394382 0.9056709 -8.320483 -3.673662 0.79653996 -6.0804396 9.918659 6.152415 -5.479284 -2.2374287 -1.0076642 1.9787549 4.9516816 -0.25418764 0.22744896 -1.6520132 4.0423074 7.242431 -5.1151004 -1.9708217 5.6637774 2.8743885 -3.6875396 -0.13604698 6.823798 -1.2034543 -3.097389 0.49686807 0.35008124 3.1786575 9.086417 2.7321575 0.25773436 -0.6950479 -4.110527 0.68546426 2.5150054 -0.5163053 1.4926244 0.9956368 3.3242042 -9.469723 4.7495484 3.9946258 1.4104372 3.2096891 0.4763354 -0.35221455 3.2570307 5.5640154 -3.4282327 3.3716545 0.50811654 -0.7994945 5.6254086 4.3296165 -1.2320771 -1.5751069 -5.2793202 -3.7798169 0.573908 -6.287488 -5.3280196 -1.8893112 -9.026386 -4.1919084 -0.10329828 -2.971516 1.7512052 0.13029906 2.1665838 5.0350914 1.4424328 0.32899287 -1.3361837 2.787386 3.3588119 2.1676445 -2.5998664 -0.82212675 0.61874765 -7.6626496 -3.2798648 -0.4263384 -1.6166934 -2.1077738 7.3542542 0.17256418 -4.057322 -0.1476733 3.4810963 5.651264 3.0511024 0.4526865 -4.4887843 0.16168118 5.930812 -11.052516 -0.6312046 -3.6783795 0.28454393 -1.5080857 -6.295573 -1.0783738 -6.4378133 -2.620196 1.4209636 -0.473609 5.5813823 4.959293 1.8052617 -5.592533 0.9932197 11.187465 11.979192 -3.7691739 2.9063845 -0.9907765 -0.797472 -6.2775 -8.746719 -8.162053 -6.2711325 5.103666 6.2396317 -7.0712566 2.085193 -1.4562693 8.6059065 1.8877515 5.8498516 -0.7222378 11.49958 -3.8549345 0.6793821 -6.6342654 0.5702285 -0.64554536 4.447578 4.592718	Pergolide mesylate is a methanesulfonate salt obtained from pergolide by mixing eqimolar amount of pergolide and methanesulfonic acid. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It contains a pergolide(1+).
6435438	1.3964193 10.320836 -1.58279 -4.6813936 -1.2716724 -9.316217 -6.986139 3.3431387 -5.5923448 6.359895 5.303584 -5.379245 0.27449554 7.3179955 2.664288 -1.7344868 6.3783555 2.9173636 -12.931041 6.0581136 -5.2930517 -6.404768 -2.930616 -9.256077 -4.572548 4.816385 3.0427427 12.513103 -2.638096 -5.6663055 -1.8446444 -4.185255 0.1994487 6.0930285 10.0339575 6.3710804 1.0502024 6.287195 -3.7909122 2.36491 -2.987491 -2.272728 3.923374 -1.0320772 -8.692161 -0.9023989 3.1146657 0.37220278 -2.5070715 5.6056213 8.191131 2.049691 6.3313007 3.7853808 0.46535397 -2.3748074 -1.3081099 -0.83236253 -1.8283507 -3.040797 1.09047 -6.296301 -0.3076133 8.681668 0.15246125 -0.42979735 0.7074187 1.8937533 2.1709757 -5.997328 2.093921 4.580211 -5.0499024 1.3487511 0.36116686 -0.70571697 -5.9134073 9.308664 3.833962 4.5215645 -3.197713 -3.503459 3.4930358 5.400067 0.37712446 -3.5352533 0.91945887 -2.2753632 9.6744175 -6.353789 1.555373 -0.87013376 4.816573 -0.7850842 -1.7746603 1.3691044 -2.4726708 0.062018875 -3.9642067 -1.1785762 1.775065 -1.9050758 -7.3546176 -4.626131 2.1669705 4.3007593 -2.9843469 -0.9995935 2.2278874 5.596398 -5.9558916 -3.8028438 -7.885764 -3.7116392 4.0463095 -3.951727 -1.2730775 5.498039 4.4853888 8.271712 7.4616117 1.425637 -3.4400778 -0.70657283 9.386409 -14.684303 8.228397 10.535269 -5.690118 5.1600013 9.161314 -1.2411637 -7.049265 1.9969352 10.345489 -0.81486535 1.4999679 -0.75326836 9.125628 5.6642733 -2.0519087 0.38355088 1.6674939 7.3746843 10.710509 -10.757517 -3.5783088 6.591105 -8.511914 1.5492725 5.41007 -4.455185 -13.358814 2.2216978 -2.500411 0.56160945 5.1661835 5.7641063 10.22753 -7.464245 -10.821398 3.9417121 -2.696213 -5.5575547 4.4214225 -1.9860225 10.609098 6.773943 -4.9724774 1.1997014 -1.090533 5.717646 3.485551 0.5891696 0.19459908 -1.5632876 10.080502 3.9982247 -7.4736366 -3.010991 5.0598893 0.54645646 -10.283548 0.3227687 7.1964674 2.2294989 -5.083576 -1.4348738 2.6867805 4.8969307 6.9045963 7.0870876 1.1194746 -3.8644094 -1.5113354 4.7243147 6.5938945 3.8393512 3.515924 1.3264394 0.17116454 -4.229722 3.0052893 3.1043227 3.80873 -1.582515 1.2885752 -4.7255106 4.986932 0.5559076 1.191443 5.214234 3.847943 -6.2538667 4.2689133 -0.6982019 -2.6386776 -3.7764788 2.6781676 -5.64801 0.22937319 -0.26110715 -5.1455064 3.6455584 -12.093545 0.576241 -3.4610245 1.1349508 -3.6365495 1.2105924 4.031039 3.3480296 1.4359789 -2.4650054 -0.09132495 -1.6568033 5.6892242 -1.6650811 -4.6489935 -5.8383546 -2.8833802 -4.349199 -2.4696765 -1.9890921 2.6660771 0.047039118 -1.2963814 -0.85965073 -5.119687 4.263997 7.8636513 4.2241936 -1.3248923 2.6416051 1.1045433 -2.6313827 10.573816 -5.4430857 -6.0838556 -4.257702 0.5387362 -5.2219024 -5.3252625 -0.74546266 -2.310431 0.42124778 5.2975364 -2.776806 5.7933145 -0.21128458 -2.476797 -0.47976804 0.26358187 4.399504 6.490514 6.294001 0.21526027 0.52240956 2.1627455 -4.4906273 -8.850608 -0.8168416 -2.9184747 3.7877562 6.5290093 -0.42122564 -0.21425125 -2.1108956 9.252856 4.0374317 2.9047282 -0.8149875 9.271946 -2.2796342 1.1359383 -6.143824 3.8192143 -1.1568551 3.165012 5.0197186	17-phenyl-18,19,20-trinor-prostaglandin D2 is a prostanoid that is 18,19,20-trinor-prostaglandin D2 in which one of the terminal methyl hydrogens has been replaced by a phenyl group. It has a role as a human metabolite. It is a beta-hydroxy ketone, an alicyclic ketone, a hydroxy monocarboxylic acid, an olefinic compound, an oxo monocarboxylic acid, a secondary alcohol and a prostanoid.
25246212	1.7377455 3.696381 1.4135662 -1.3698183 -1.7132597 -4.395158 0.86909324 3.040159 -0.2534139 2.7505279 2.8211782 -2.122121 -0.4119433 -1.0213516 -1.0877438 -2.2928987 -0.05654278 0.3006267 -3.1784375 2.373907 -3.5937958 -4.2911463 -3.6356657 -2.292259 -2.7340746 1.5037344 1.1238599 1.9971199 -1.8639772 -2.7471688 -2.4583104 -1.9338869 1.0650427 1.7808669 2.2144384 1.9922307 0.51721877 2.4261785 0.06294873 4.044088 -3.1354842 0.6130025 -0.10195179 -0.3919353 -2.9072382 2.369989 1.5956578 -0.64785945 -2.4039254 -1.1035016 5.027676 -0.43845534 1.6981264 2.2390962 3.6463342 -0.12822004 0.76983845 -1.2072599 -1.8410504 -0.7432559 1.4202702 -1.3260667 0.94931716 1.349444 -1.3455684 1.936268 1.5238659 0.3094278 1.758424 -0.22707553 1.8654726 2.4203162 -4.52798 -0.16454804 -0.9300104 -1.3375697 -3.094194 -0.76436996 0.092581384 0.8724954 -1.7873931 -3.9684913 -1.2695508 -0.44487208 0.5650999 -1.2411071 1.2866889 2.816874 0.7188698 0.5968 -0.63621587 0.56035656 0.5230052 1.4654623 -2.4084005 1.2164799 3.6926544 -1.8610055 -0.2611532 -0.6415223 2.8813174 0.6391908 -2.7299666 -1.9301326 -2.3627522 -2.043157 -0.95244163 -1.0121491 1.629089 3.3265104 -1.7890247 -1.4962876 -1.6031153 0.8566266 2.9367182 0.77703744 0.9895239 -0.86654776 1.4742855 0.9415331 2.474048 -1.2996948 -4.5143948 -0.7370483 -0.12257683 -2.0996108 3.9030464 3.7641726 0.314745 1.853975 2.4030035 0.71726835 -3.528546 2.1013126 3.296907 0.8218654 2.686118 -0.2885471 5.264127 0.66313434 0.83218664 -0.25050014 -0.74566895 3.108868 4.536337 -4.362368 -0.029581279 3.9922616 -0.4084775 1.0190784 1.8753595 0.711867 -3.782159 -2.107289 0.79532826 1.8867996 4.5790663 2.3545415 2.6664937 -0.27067992 -3.554066 1.7959205 -2.4788246 -1.9084476 0.6400011 -4.309342 4.4065924 1.5121232 -3.756234 0.48555928 0.9203807 2.3273776 2.0801408 -0.485158 0.14125945 -1.160371 4.327152 3.187789 1.7918274 -2.3281589 1.2476784 -0.46817446 -2.7947507 -0.025122344 0.5674978 -0.5980538 -1.3665514 0.54100215 1.171153 0.14365248 3.1154883 4.4154534 1.9139224 -0.7370528 -3.2443023 1.4420159 2.5110204 0.52030915 -1.5147575 -1.1776909 -5.025616 -1.8073881 2.213791 3.7803345 0.442021 0.08445066 1.7493176 1.2561276 3.3693447 3.6683366 0.40956336 0.17086616 -0.024351314 0.13485429 1.4972361 -0.7123973 -2.5566366 -0.21808583 3.6290178 0.739844 -0.57248473 0.7447266 -2.429227 2.3602252 -3.2616546 -1.4159304 0.020853713 0.6695104 -2.0804732 -0.25997797 0.10549156 2.357238 -2.2669005 -0.1711511 0.5338111 -0.5211934 2.8210738 -2.3607073 -0.8186414 -0.45026273 2.177565 0.010003441 -1.4020517 -1.209067 2.6441352 -2.443057 -0.4528484 1.3460146 -0.4766946 -0.33902642 2.8424819 1.0753367 -0.3346795 0.99544823 -0.36887574 0.9352725 1.2097626 -2.6923203 0.6977219 -0.79200906 0.6784241 -2.4939947 0.31712154 -1.311813 0.44373155 0.030009456 0.7700564 -0.011597559 1.6652668 -2.1497078 -0.6627816 2.6165476 3.4267075 0.55870175 2.84721 0.71803737 0.58923525 -3.225092 -1.8031218 0.4828773 0.31117773 -1.200325 -1.8353179 -1.8095239 1.5734168 -1.9570248 1.1804299 -0.44377598 0.028661322 -0.26790774 4.609546 -0.90731454 1.3263247 -1.8525292 0.17613481 -1.9639567 -1.1268283 1.1799418 3.459934 1.7908456	3-phosphonatopyruvate(2-) is a monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the phosphonate OH groups of 3-phosphonopyruvic acid. It derives from a pyruvate and a phosphonate(1-). It is a conjugate base of a 3-phosphonopyruvic acid. It is a conjugate acid of a 3-phosphonatopyruvate(3-).
73073	-0.0067965537 7.3791447 -3.3191018 -3.3194778 -0.23548175 -8.703228 -10.594366 0.7873696 -0.7167191 3.921559 4.249664 -4.982982 -1.1803797 11.520933 3.5064435 -1.6428713 5.9605293 1.5937554 -10.971553 6.830119 -5.0971446 -4.0442 -3.930849 -6.2086987 -3.3015673 -1.4332423 -1.8429157 8.428988 -1.2899842 -4.882551 1.0191957 -0.99044955 2.2420816 5.226793 4.608559 2.4594889 0.6746391 4.411005 -0.20703661 -1.4577149 -2.0280898 4.8587847 3.203325 -2.663343 0.4378959 -5.8556056 5.942955 -3.7553391 0.07199453 5.58648 7.262736 -3.1891108 4.456389 2.6360707 -0.030907713 0.113282904 -2.7515044 -3.4835734 -5.266675 0.74475753 -0.4566558 -2.30009 -3.3721125 4.4142823 -2.419773 -0.8380941 -0.8339221 4.2233696 -0.35514826 1.7762501 -1.5712126 3.3423126 -3.660182 0.17125033 -0.7190192 -2.624414 -8.212609 10.127651 6.6742 9.1064825 -2.075744 -4.365733 1.7861423 3.6400964 -0.42868686 -3.4755669 1.7859709 -2.7349916 9.8277 -5.376794 -2.5815082 -4.2767954 0.12268944 2.0569563 -1.7096745 2.172878 -1.5040205 -0.39128208 -3.1913724 -1.2349861 -1.9131826 -7.299668 -7.6304502 -2.4915159 7.956521 1.907032 0.7125779 -7.4952064 -2.2911427 4.881429 -2.7204502 -3.331187 -3.6921387 -1.7658862 10.835556 -6.5893083 3.4173398 2.4239023 4.6581492 5.3084145 3.7189255 -0.7528146 -6.24821 -2.5450053 10.133798 -9.0301 11.166747 4.2617154 -1.8954456 3.854583 4.9791083 1.4923896 -10.650026 5.8604016 10.869757 4.8755603 -0.24059667 -2.2999966 3.8368595 10.150003 -3.4131556 -0.9841877 -2.3716037 3.5228095 8.286607 -3.8165176 -3.6492898 5.217686 -7.404284 2.4772518 7.7371407 -2.300711 -11.297258 3.0188744 -1.1121304 -1.3136467 6.3259044 1.7706593 3.5847292 -8.97086 -6.034073 -0.64851475 -5.935416 -2.8879054 2.2172227 -4.949029 13.5539055 5.842442 -6.5987463 -1.6731293 0.48301327 -0.06455356 6.8744535 0.44980657 2.3233616 -3.8649435 3.0157099 3.5586574 -2.8102872 2.243512 5.407766 -0.19662088 -6.223077 -2.3191187 4.021577 -3.106862 -7.752796 3.7191138 -0.72868544 0.85764 7.8206077 -1.9071363 0.03907147 -2.1371338 -3.909592 -2.2701087 4.08491 -2.0116434 0.7915188 0.87964344 2.3339992 -7.2025533 1.3778862 5.80714 1.941532 4.4547467 2.337297 -1.4599524 6.237342 4.396846 -0.47354552 5.4393053 1.724695 1.388605 3.4794729 4.671236 -1.4937952 1.7751051 -2.3390284 -3.0203161 3.5212994 -11.671916 -4.4315147 -2.1190684 -7.561588 -1.5823298 4.7898335 -3.4551206 2.3958101 -3.6081805 2.308581 7.563996 3.8705263 -2.485182 -1.5404782 1.1154552 -0.59456575 2.0685751 -0.2026365 -1.7375396 -0.015410177 -6.9140754 -6.9005394 0.47605956 -1.452052 -3.7203376 5.000536 0.98472726 -4.2304015 -2.0650723 4.841577 4.431965 3.717743 -0.8864814 -1.7510887 2.6650922 3.9006062 -6.3814836 0.6546035 -5.1313267 -3.9956603 -1.8540463 -7.4160657 2.8795345 -7.705338 -1.9840325 -3.1417098 0.36296675 2.1143417 4.6578813 1.9444437 -2.8277311 1.5065023 9.384443 11.929371 -4.848134 3.352704 1.2927377 -1.819638 -1.3899283 -9.545156 -7.245446 -3.1208172 8.259803 2.9246523 -5.000438 0.71489054 -2.8295105 6.1544366 -0.92544913 0.8399003 0.18074928 10.068287 -4.066082 0.7936809 -7.16072 2.9157546 -1.7132246 -0.54718643 6.4938097	Serpentine is an indole alkaloid that is 18-oxayohimban dehydrogenated at positions 3, 4, 5, 6, 16 and 17 and substituted by a methyl group at the 19alpha position and by a methoxycarbonyl group at position 16. It is an indole alkaloid, a member of quinolizines, a carboxylic ester, an iminium betaine and a zwitterion. It is a conjugate base of a serpentine(1+). It derives from a hydride of a 18-oxayohimban.
24771787	3.668121 3.260005 -3.0320578 -1.5653265 -2.9758112 -1.1934873 -6.199212 0.79184604 0.77849644 5.1532817 2.9322038 -4.289677 -0.7587235 10.151081 2.6436293 -0.12127759 6.080647 -1.9330326 -5.1256948 3.7683597 -4.483625 -7.4115887 -6.53422 -0.81647855 -4.9194946 1.7667588 0.1222474 9.550632 -1.5425448 -4.9443216 1.4835082 -0.21801203 -1.3532608 4.6197715 6.293284 0.6763947 -0.074609 2.0115902 -6.027534 0.33971667 -3.3358781 2.8817956 9.591676 -0.42881396 -1.7058144 -2.8443692 3.0848227 -1.7974467 -0.67010415 3.1583602 4.9416404 -4.5252147 3.6319942 -0.08115484 0.80316466 4.4625216 1.8030928 3.098426 -0.9542278 -0.81311584 4.9618855 -4.740299 -1.8297833 6.960277 -2.5112488 -2.879034 1.4601223 3.4116795 -0.96384037 -0.8597927 -2.0930734 3.0620108 -4.21177 -2.728194 2.469573 -2.428836 -0.44362992 5.671786 3.743069 4.284034 -1.6812686 -0.5065284 1.160137 5.121959 1.7848176 -4.2000785 2.3065903 -4.2248697 8.502778 -3.8989973 -0.2612628 -1.1767664 -1.1925957 0.9858352 -1.1911321 4.426411 -0.90055525 2.326619 -4.9153914 -1.019212 -0.33029604 -7.333841 -4.532362 0.25347 4.9393196 1.7926573 -3.8621256 -4.267922 -2.223269 3.374459 -4.4662633 0.807572 -0.23458348 -0.6357112 3.8881137 -3.3486583 0.4260376 -1.205012 4.080289 5.4042673 1.8342716 1.600161 -1.3540523 0.03220658 5.1151657 -7.168394 6.2049265 1.5371127 -2.3389835 5.2739706 4.2248335 1.1263344 -5.82305 0.15274543 6.5188856 1.9536746 1.3286688 2.5609717 4.7506433 5.8947315 -3.0974681 -0.66974145 -1.2094504 2.7715142 1.2753925 -4.8941436 -3.1446557 2.5338976 -4.1195316 0.32378894 -2.2589638 -3.4929464 -6.2564707 2.3495114 2.4727323 -2.7531335 3.0676303 3.4169662 2.867274 -3.6006114 -3.159768 1.2272788 -3.591628 -3.2322876 -4.9407682 -0.5055664 3.7983048 1.3156596 -2.4819465 -2.9490414 -0.10042539 3.2409256 0.42792907 0.54222804 -1.5306866 -1.6442475 -1.7961347 5.770523 -0.73229444 1.0191983 0.07846195 3.045487 -3.7070735 -1.8120236 3.3900583 -1.3599677 -4.359106 2.427902 0.9885812 2.4004073 4.2538457 3.5819926 1.5036819 -3.1731865 1.0745023 0.36840415 2.4906607 -0.8104377 1.1115932 2.4691408 2.762606 -2.2906663 3.8189006 6.001504 0.8152784 3.2012336 2.8763022 -2.2327113 2.311188 3.6437302 2.3875606 0.354375 -3.2418804 -2.362758 0.8492663 2.2898016 0.2615946 -0.8344099 -1.5942017 -0.930066 3.9376361 -3.8498192 -1.9094801 -1.1560144 -0.6615161 -5.620522 -0.6035823 0.25536695 0.30354303 2.4988496 -0.36881796 0.6305603 3.7993314 -4.301421 3.5914514 1.563785 1.7932267 0.59099174 1.1556532 -5.7328143 -3.3221345 -0.85019755 -2.4086452 0.8874137 -2.3633308 -0.7473474 0.2700886 3.457865 -1.5048755 -4.0573626 1.2710513 3.2779262 -0.022262283 0.8732131 -0.66444886 3.9835465 4.7783713 -2.4035726 1.3894163 -0.71755445 -3.8842793 0.9309974 -5.5981965 -0.30290234 -4.8539734 -2.3767085 2.4743166 -0.49199957 2.514385 -0.21145979 1.2096736 -0.9234154 -2.8716524 6.011039 2.73807 -4.465885 0.42203623 2.1663089 -1.098074 -3.944444 -7.896565 -0.630025 -0.8082174 1.8834425 2.0076494 -4.9707165 -6.8245683 1.8191713 5.131263 2.3355346 2.7212934 0.3101831 8.559087 0.64579535 -3.4090452 -8.334923 1.154989 -1.6261609 -0.25238025 4.658392	1-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol is a secondary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
135476791	-0.98815334 1.9124111 -2.6906219 -0.54555064 1.4252189 -3.8601532 -4.5095963 1.5293168 -4.4382925 4.053215 5.3955007 -4.147031 -0.07184534 5.165232 3.976992 -4.376624 0.43510807 -0.7383536 -6.861617 3.3547575 -3.290418 -0.18571119 -1.0900445 -2.581312 -0.5607524 -0.85508096 -1.3015997 2.6263106 -3.5825603 -4.198932 -3.10217 -0.5178951 0.7440239 2.7606406 1.198809 2.6928856 -0.32981548 2.281988 0.23392019 -1.0448854 -1.1769085 0.8441921 0.43333164 2.3867824 -3.074925 0.32861248 5.4998755 -4.4001317 -2.5277064 -0.023817182 3.68449 -0.07609716 3.7200117 2.3226645 -0.9484609 1.1922679 -5.1702433 -1.3147764 -3.5221357 -1.1744999 3.0612323 -0.8439072 -0.29179388 0.2221753 -3.083229 2.719381 -1.0089498 -0.15206642 -2.0664246 0.5129464 2.002657 0.32770732 -2.7195966 -0.9565221 -2.266447 -2.2836616 -5.556539 2.927741 4.189126 5.3218527 2.421925 -2.8706925 -1.3753679 2.8544903 -2.544958 -0.7543654 -1.3602686 -0.55251306 4.5243077 0.1083812 -1.5882112 -2.717671 -1.2097983 1.0494531 -0.10466062 1.0597681 2.253361 -1.970633 -2.8057888 1.6821051 -2.2850335 -1.1318312 -3.3858564 0.52523065 1.2168067 1.2346604 0.42336193 -2.7489781 1.9044551 2.0000625 -5.352259 0.44840112 -3.3634539 -4.1128554 3.0069544 -0.2958557 2.1269171 1.13701 -0.9877176 6.3158917 4.0563226 -2.8408785 -1.5886003 -1.882973 4.8042684 -5.007246 5.4298487 1.7654492 1.193715 2.4818084 2.8470266 -2.1557186 -2.480042 2.1052556 2.0588233 0.23515818 1.5292819 -5.30057 1.020672 3.1382987 -2.961152 1.4181457 2.7633948 0.9613177 8.589625 -1.8093284 -2.839171 3.081094 -2.8729527 -0.5426613 5.2415056 -4.8553843 -3.812268 -0.9135741 -0.27162075 -0.98715025 -0.20170334 -1.0597994 2.9001079 -3.1723175 -0.5810721 1.1614953 -3.1446261 1.303993 4.4498267 -1.5923916 5.9788055 1.9572687 -1.5895579 -1.60325 2.3427463 1.2636163 3.8223524 0.2118995 1.7983688 0.014827706 4.9565907 1.8651216 -2.7810261 -1.7716974 3.06262 2.6140814 -3.5034351 -3.1628473 2.173463 0.8272765 -5.3189383 0.95324427 -0.35976633 -0.32879174 7.8241487 1.9049377 1.1764739 0.5331378 -3.3366978 -1.8775262 3.2029953 -0.35628113 0.35096902 -0.8339127 0.49289545 -8.060011 3.0969224 3.3265707 1.5092353 1.9071447 0.05195657 -1.9596957 5.0153756 1.8633842 -3.3416302 4.911282 1.4923105 1.531463 3.6980639 1.060757 0.2293801 0.9369499 -2.0594518 -2.4836285 0.17181185 -3.7958379 -3.42669 -1.958868 -2.9947824 -0.6660908 2.7986085 -2.0784774 2.33168 -0.5859484 0.87373924 4.9297905 1.8015765 0.36357304 -0.9014611 -1.195346 -2.1279528 -0.7942678 -2.2518623 -1.9338411 1.244723 -6.0469728 -2.6327102 -0.42604786 -1.4096462 0.7034359 5.6214633 -1.207498 -2.6277428 2.2737176 -0.2823871 5.475247 4.48436 0.3273134 -2.1420405 0.133421 2.6103945 -3.1853144 -0.66343987 -4.6686287 0.558252 -2.7774055 -3.767648 0.3732202 -3.0295327 -1.3834677 -0.757724 4.4845524 1.0420077 3.6711245 0.5548189 -2.4296718 3.1533084 8.467855 4.30347 -1.9547496 2.9615552 3.9871314 1.6100118 -1.6128666 -5.051488 -3.3606477 -4.170146 3.995467 5.2338223 -2.4638264 4.580838 -0.6730586 3.3146927 2.3445902 4.542083 -0.16214886 3.9184487 -1.6006345 2.5924327 -2.3529081 -1.1717616 3.4388657 4.3497353 1.1996318	Pralidoxime mesylate is a pyridinium salt and a methanesulfonate salt. It has a role as a cholinesterase reactivator and a cholinergic drug. It contains a pralidoxime.
51351817	-2.1415658 5.7325587 2.8643577 -0.0075678974 0.2597891 -15.910664 1.7442669 -1.3687952 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.91398656 4.8327065 -6.6453137 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0.8487171 2.3257954 6.847143 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.43328 2.3817832 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601706 4.9956794 -2.291647 7.808334 -0.5915653 11.877016 1.086219 -3.6905894 7.6389885 -2.7648544 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.54989594 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365626 1.8447189 -6.80175 -5.4346294 -3.7967372 2.223591 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.0433582 8.8116045 3.7954543 -0.40315825 2.1368506 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997383 -5.7168937 -0.2704389 4.017728 -1.5704203 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.460676 1.2909331 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089668 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520623 -1.2114961 4.9758472 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600442 6.1438656 2.0800614 -1.5055801 -6.408725 -2.9119558 -4.565031 6.1652308 -0.75674176 1.0560911 3.137231 -5.600255 -1.9175832 -2.312533 0.45931494 7.398263 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587892 8.599747 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511875 -1.9634635 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.6002141 -2.83245 2.7711594 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.312571 4.022767 -6.888741 -3.7220259 1.6996773 -0.0985015 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.7736871 -0.113977045 0.11418322 0.258599 11.545534 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.2253346 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Alpha-D-Glcp-(1->3)-alpha-L-Rhap is a glycosylrhamnose consisting of alpha-L-rhamnose having an alpha-D-glucosyl residue attached at the 3-position. It has a role as an epitope.
25766071	6.436301 5.2294827 0.02782321 -6.189631 -7.308277 -4.785102 -6.6547127 0.7985907 -4.0241313 6.6911488 14.202781 -6.4256725 6.3808737 8.181959 3.6072512 -6.377681 8.506679 -0.7977823 -9.5950985 3.2028813 -0.8522005 -7.9462504 -3.9260812 -6.457402 -7.0567346 0.7655209 6.2917223 15.531979 -3.1202247 -8.624311 -1.8491819 0.15621544 -1.0904822 4.774199 11.364586 4.542076 2.5417216 1.499962 1.375878 2.0604904 1.3995346 0.81920636 4.365811 -5.858641 -0.54413086 2.95236 0.24517132 -3.1967578 -0.67225695 -1.7937492 8.123493 -1.343276 0.34209472 4.5864935 -0.19546413 2.730528 -2.2151685 1.4599448 0.048073083 -1.8845994 4.1709294 -0.15854588 -3.4593754 6.737656 -3.0638661 2.38889 3.0202749 3.9387863 3.5453248 -6.412755 5.687889 0.85630804 -10.214643 -3.3728251 -2.51914 -3.4962137 -7.4919944 7.56314 6.464884 6.1171336 -3.4380794 -3.0000951 -1.0662665 7.924735 1.3841991 -2.1922 -6.130916 -4.761222 7.155736 -3.442689 0.050142445 -0.17508096 3.0582795 2.8014708 -2.2258615 3.1006694 1.6862441 -0.12877783 -4.5387115 0.07045473 4.295808 -9.260809 -5.176956 -1.5724292 -0.79577124 4.2432704 -2.3254714 -5.0869875 1.9531213 3.0659592 -3.2722933 2.6752615 -8.595766 -7.167052 3.3243053 -4.065232 -2.5573716 3.338093 4.070364 9.461058 6.2314343 -1.7489918 5.4756303 -1.3354187 6.1224465 -11.501298 8.49473 3.7594576 -1.9903353 6.0980535 1.9129024 -2.079646 -10.195008 2.484856 6.7680664 0.95483035 1.1002681 -0.8170847 11.905552 9.700368 -1.6203152 0.09045283 -0.5512691 5.648209 4.3790126 -13.945456 -6.5186048 4.7959547 -2.1666021 -3.8606553 -5.6086807 -1.4504935 -9.997929 3.0747602 5.0337906 -5.152866 -1.0275625 4.9911494 7.3878446 -6.145619 -5.714993 6.6999655 -0.087719515 -4.8200803 1.5612204 0.4449376 3.0103846 8.917938 -5.3573046 -1.2426295 -0.2267879 9.370434 -0.71940696 4.2013164 -3.8315566 -0.9002403 4.2236767 5.0490513 -0.531916 0.38558555 2.1310158 -0.9961783 -9.142874 -1.7056849 0.046460077 -1.6537337 -10.019348 3.729549 -2.0491993 0.28896376 5.7893934 6.7258224 4.869049 -3.5839906 4.0887523 3.344948 9.749758 -4.5057783 3.690362 2.458489 2.3028853 1.3199097 1.4905392 5.0052314 -2.4160998 -0.74715936 4.7835517 -4.7790694 5.7139306 -1.1781404 -1.3179507 4.214126 3.7729266 -2.526291 6.6988435 -2.996986 1.3100687 -4.0435348 1.1027474 2.6729054 3.4541135 2.6413918 -7.322404 1.3058221 -4.967206 1.8519398 2.153742 0.69046426 0.7095505 2.5116599 0.68424654 4.99605 1.077125 -5.863237 1.198432 -3.1987412 -1.1828845 -5.4779425 -3.6600926 -8.050372 -2.256792 -0.08703782 -3.5740712 -2.2493377 -2.3681724 2.1206555 -1.052411 4.088805 -4.0733743 1.6303335 2.6363232 3.0106063 -0.16940066 0.47982436 -0.74810445 -1.0189005 6.232761 -0.9929447 0.2315394 -5.317847 -1.802577 -4.614573 -6.4539156 -0.016019449 -5.6035028 4.632458 5.5515003 2.0470183 3.803784 -2.1293705 -1.3784251 -2.4472952 2.8715382 7.995233 -2.6899178 1.6218128 1.3921931 6.4862823 0.52843004 -2.8375251 -11.798377 5.8412786 -3.581458 0.55658597 1.002851 0.015196353 -2.2269778 1.4132131 5.5341835 5.405356 4.7663474 2.5556784 3.9851747 1.3963194 -3.0460284 -6.4684243 0.4589899 1.9485419 2.7943988 4.286129	All-trans-4-oxoretinoate is an oxo monocarboxylic acid anion that is the conjugate base of all-trans-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
65124	-0.020273946 4.762002 -0.8593521 -3.5835037 0.71204615 -7.163605 -3.0794094 3.3732996 -1.5757213 1.5925165 6.19627 -6.848215 1.0499936 3.0476515 1.4243622 -0.9477136 -0.677181 0.16132417 -7.3915005 3.9589884 -5.5284715 -5.3527102 -1.2258271 -5.0369215 -1.2718859 0.65239286 -0.18430422 3.3184817 -2.75567 -3.3348885 -1.5552683 -2.316844 2.8073227 2.4142816 0.42681333 4.067573 -0.2795723 3.5808737 1.1916305 3.2978063 -2.9038005 -0.962507 -0.13979323 -2.0700955 -2.113082 0.6986596 4.189225 -1.4289614 -2.5669482 2.9880478 4.9160724 0.5150249 0.7591256 3.688273 1.077808 -0.4075039 -0.832772 -1.3320999 -2.8741426 -0.67939204 -0.9868953 -1.7957052 1.4167895 1.6774335 -1.2809054 2.5716171 2.5931637 2.1499405 -0.7151902 2.2215896 1.8345674 -0.2477077 -0.9879333 0.9824154 -2.5569372 -2.9734411 -1.7839258 3.3033745 5.1396103 3.1594412 -1.4564043 -4.6257796 -0.83527565 0.58544457 2.1188831 -2.9083378 -0.4260043 1.546664 3.9134383 0.34446836 -0.6050662 -1.8924359 -1.1050302 1.3711393 -0.74622035 1.6265731 2.354665 -1.7543288 -4.5334053 0.5366362 1.0016584 -0.14259876 -3.6218925 -2.3891773 -0.2717876 -0.96842533 0.1462569 -2.4057524 2.2461674 -0.42997205 -4.3557534 -2.3951554 -2.5020459 0.065248705 2.2594945 -2.1604967 0.24782808 0.1394656 1.9462281 4.4234557 2.302631 -0.13972199 -5.6421995 -3.7527862 4.771476 -2.9613717 4.062194 5.752909 -1.5291016 -0.29948723 2.255967 -1.120912 -4.886283 1.6771206 4.0752125 2.596535 -0.64643973 -4.3123126 6.280639 1.1402901 0.36984897 -0.38338533 -0.13606909 4.0386314 8.388012 -5.2216554 -1.3546399 4.5999384 -3.2321575 1.1721288 4.813372 -2.6362822 -6.63964 -0.5340035 -0.6278124 2.337798 5.1823697 2.1197016 0.07764764 -1.5589925 -3.3434613 0.42810795 -2.5274203 -2.4180768 3.0791974 -3.9498212 8.334823 3.2905645 -3.321744 -3.5126052 0.66485965 2.3161821 4.30401 -2.7017913 2.2392893 -1.552693 8.966374 2.4602368 -5.034711 -1.5447786 3.955947 -1.8821912 -6.4881563 -1.5671955 3.120774 2.1803415 -4.4732194 1.7786205 1.1167973 0.9806545 5.526579 2.9966338 0.5552367 -3.1609726 -6.252327 0.524122 1.6698678 0.097908914 -0.5861564 -2.4609494 -3.8531754 -5.273819 2.208204 1.855191 -0.06293565 -0.88642097 1.7732341 -1.1517683 4.297747 3.529993 -1.2372355 4.157447 -0.18465903 1.8692342 2.5418284 -0.53056765 -3.049465 1.041108 1.0245955 -1.5904261 0.25543803 -2.6763017 -4.3761797 -0.03636893 -5.2747397 -0.8762331 4.8048077 -2.766275 -0.8587738 -2.1399915 1.1579098 7.242869 -0.106611475 -1.5357893 -0.029958956 1.0617349 -1.4119349 1.0670398 1.3065848 -0.1148711 1.7536823 -3.300067 -2.2341738 0.86117184 1.4723436 -2.7622225 2.3772726 -0.35340536 -3.7170389 2.3387587 1.6405164 5.6943808 2.2573123 0.06103234 -5.0445466 -1.3532516 4.2360497 -5.43437 1.38317 -3.9629688 1.057375 -4.018002 -0.9615395 1.9062067 -2.884428 -0.48833987 1.9108162 1.7055438 3.1770475 1.8102213 0.7213769 0.41143233 2.825782 6.8526797 8.031427 -2.6756063 3.3612998 1.6335528 0.6443498 -1.1363294 -6.232451 -4.3371143 -2.9810407 3.3118107 5.6062455 -3.138012 2.3651297 0.3089956 3.4579906 -0.35655117 6.116824 0.30224797 3.6735318 -3.3293247 2.1428216 -2.5367992 1.0192795 -0.69614464 2.7909863 2.359741	3-nitro-L-tyrosine is a 3-nitrotyrosine comprising L-tyrosine having a nitro group at the 3-position on the phenyl ring. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a 3-nitrotyrosine. It is an enantiomer of a 3-nitro-D-tyrosine.
53239720	-2.0901687 7.859307 3.566042 -0.91011584 -0.6848877 -15.785223 -0.24690652 -1.4736621 8.703751 2.0322373 -0.38615727 -4.3367524 -7.852973 7.3275275 3.6081965 -0.80761397 3.720372 -5.224823 -20.430649 9.8482275 -4.9012384 -11.399016 -8.006888 -4.390019 -8.340957 2.6087656 1.1937104 5.4519534 1.4925619 -5.093279 2.6494474 -2.2444365 1.8812623 7.728822 14.2522 0.73731124 -3.5668178 8.106497 0.5546858 -0.6068039 -8.98376 3.4342027 -1.7471185 0.02165562 -2.3946474 -1.3611401 -0.45900512 4.352426 -0.9384906 16.724045 5.5296335 -2.5706797 6.6633134 0.017408133 10.486092 1.2716918 -1.7525393 7.3403244 -2.9423742 -1.8288916 2.5143836 -6.8290296 1.1492559 6.6104937 -3.9021325 -1.7827891 4.05309 3.3740125 -0.5132032 -5.609718 -0.18451779 4.525561 -6.2082567 3.6151102 0.6727446 -3.7831376 -11.840518 10.210285 -1.6257515 3.1935902 -7.57706 -5.83937 -2.8170545 2.0690527 4.4823947 -2.503508 7.4784656 1.7680206 7.690692 -3.1190073 -1.1895312 -1.7147685 0.13645455 1.6133645 -0.03550677 -1.7199965 6.08337 2.979023 0.54566014 -2.8349042 7.1648474 -1.0294423 -10.243882 -1.4671644 7.3921847 3.7318974 -0.32955372 1.8654499 1.0655864 3.0008993 -5.109214 2.8355706 2.3468928 -2.257695 12.026285 -6.890822 -4.562407 3.8724465 8.569287 4.3767805 6.8792715 2.91597 -10.197357 -2.7146292 3.8791375 -15.343529 11.53648 6.774061 -10.513021 6.2437143 0.06689513 3.06275 -9.100032 11.207223 17.393147 2.9655576 4.380367 -1.1954191 12.023982 10.067558 -6.5274744 0.020059422 2.4488375 2.8042238 17.109407 -6.9656343 -5.864724 12.009101 -9.303988 1.8563738 7.0461025 3.142489 -8.298216 3.3629856 -0.68806654 5.9888363 13.795935 8.075219 14.24457 -4.4272103 -13.411606 0.87809545 -5.597141 -1.1042454 5.1271544 -1.9285291 22.009878 5.013534 -6.7761874 1.1080465 6.5503902 8.568316 6.0073037 -2.5106173 -2.6045156 1.790593 10.940931 10.302717 -3.0719602 -1.0388024 -8.219298 0.642775 -8.471681 0.414631 2.4839928 -3.0518117 3.1176317 -5.146286 2.9300072 -0.010562543 5.0449705 4.700214 1.7465072 4.64889 1.5395706 5.996475 2.408266 0.8276299 1.9909285 1.1920129 0.98874015 -0.03314443 5.1065087 10.387845 4.994235 -1.1936408 -2.395022 -0.32525432 -0.43369386 6.0381546 2.9115014 -1.736406 -6.539091 -3.0422976 -4.3886204 6.301019 -1.8894284 1.654429 4.7085085 -5.1749406 -0.96166086 -2.0242064 0.41697192 8.211926 -4.2219286 -7.7421303 -7.2941775 2.4440708 3.0591342 2.8475735 1.2118504 2.364028 2.30209 0.86646086 -0.36220732 0.03707233 9.032268 0.70272076 -10.779864 -5.716609 -3.3590589 -2.6160352 -1.3962971 -1.2555552 8.536235 1.8846173 0.22690877 -5.609409 -1.6393851 -1.688382 3.1891806 2.9815319 -3.9492085 4.8292003 5.94264 6.68289 0.27813447 -11.60589 -5.2605486 3.3896627 -6.212017 -3.8024776 2.272888 0.38888156 2.2041142 -3.302772 5.8071156 2.393703 6.319294 -1.5864228 0.764313 0.40317935 -0.88477355 -0.44873032 12.324259 12.339565 -0.46713495 -5.3361373 5.451921 4.6016784 0.42336586 -1.954743 0.658896 0.93259656 8.368644 -6.2522035 -5.3865547 -2.8154123 9.301618 2.3102422 2.619963 -4.949562 15.061658 -3.0357704 2.753826 -11.393612 -2.8907542 -3.838956 6.067394 4.5112233	Beta-D-Galf-(1->6)-alpha-D-Manp-OMe is the methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->6)-alpha-D-mannose. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-mannose.
73391	-0.4909134 6.8934507 -3.603147 -1.3483126 -0.36165723 -8.007441 -7.1447806 0.25915843 -0.7244002 2.7340734 3.023596 -3.8832972 -0.1077659 11.983971 4.9484863 -2.5079563 5.893081 0.22796828 -10.57739 7.466545 -5.0371404 -4.656615 -3.6785986 -5.184748 -3.4718099 -0.7870537 -1.9343286 8.13617 -0.73942804 -5.237932 -1.3264989 -2.0497894 3.9089384 4.431578 5.0695753 2.3123493 0.29678485 4.7095675 0.3944492 -0.41268262 -2.0391264 4.670324 2.7463365 -3.3918128 0.78172183 -4.7965655 5.9154634 -3.66207 -0.2527488 3.612686 6.956638 -3.9666433 4.025857 2.8654642 0.9067178 -0.42177767 -3.5791926 -4.286679 -5.2185926 0.78015196 -0.6655101 -0.5214857 -3.9133005 4.0969634 -3.1459615 2.206897 -2.1977644 3.8843212 -0.37257206 0.053831026 -1.6506681 4.3957176 -4.01153 -1.0286045 -0.589754 -3.1434174 -9.129765 9.327617 5.13114 9.9812765 -0.9584402 -4.2051916 0.97442585 3.4267874 -1.0405365 -3.1471996 1.1027668 -4.1805654 8.0740595 -3.4949315 -2.332235 -3.6174738 0.7484733 2.078687 -0.7298291 1.8539248 -0.5535622 -0.5757555 -4.678811 -2.2270846 -1.1668583 -6.472963 -7.3873963 -2.299857 7.345517 1.8719206 2.1014779 -8.533468 -1.6214087 4.1744995 -1.9630778 -2.9897602 -4.080638 -1.0297589 9.350799 -4.93689 4.6600313 0.60692257 3.845928 6.4530897 3.3847337 -1.1448205 -6.516192 -2.0388458 9.167222 -10.960798 9.951017 3.8396335 -1.3816392 4.064258 6.4713793 0.16155672 -9.996483 5.572228 10.9117565 5.165387 -0.8832918 -4.509487 3.8045104 10.316572 -3.634694 0.25156552 -0.10473928 3.984248 9.388193 -3.3153915 -2.561837 4.016844 -6.4415903 2.8637729 7.21557 -1.6959317 -13.40488 2.54161 -1.2606859 -0.8882475 6.379193 0.74829787 3.6760557 -9.549484 -5.0939975 1.6623403 -3.4540799 -2.945578 2.8245547 -5.104728 12.491986 5.4765086 -6.7664247 -1.3414394 -0.1979632 1.4371032 5.5260153 0.7596662 2.5420904 -2.8014352 2.9610627 2.90248 -2.6892035 0.95844316 5.779996 -0.4465623 -6.5543604 -3.4751031 4.1160975 -4.2700043 -9.783811 3.3636413 -0.2776771 0.31421128 9.156887 0.086635806 0.6149281 -1.9983977 -3.5913248 -1.5473678 6.572094 -1.521071 0.48279583 0.13668275 1.8899853 -8.354784 3.2580662 5.6343694 2.4255977 4.163852 1.9410973 -1.4263737 5.642717 4.1456456 -1.200041 5.820699 0.6697757 -1.406531 5.1178384 3.7529886 -2.4334219 2.440553 -1.1328034 -1.923531 3.7723289 -9.035553 -3.644806 -2.3593254 -6.556646 -2.2492387 3.024039 -2.801929 3.1020045 -3.3805377 3.4831116 6.5926685 4.1436224 -1.556554 -1.8094397 -0.24183056 -0.9124244 1.3409201 -1.2549303 -1.2925805 0.63543284 -7.2960944 -6.2677 0.79902804 -1.6932479 -3.6453133 5.1526303 0.6132593 -3.591878 -1.411916 3.9941473 4.3814096 3.5492454 0.31209365 -0.65879166 3.1363509 3.7329373 -6.2890315 0.92576766 -5.162724 -3.8268087 -2.2520921 -8.4194 1.8826139 -7.4246826 -1.3345448 -2.3035734 0.87711585 2.6736777 2.5049503 1.6705285 -2.5043964 2.0096915 10.047614 9.167881 -4.4072623 3.5644329 3.837105 -0.58865947 -2.6305795 -9.145903 -7.2105813 -4.5292153 7.6835146 3.4900465 -5.9751043 0.36625776 -1.5708373 6.571602 -0.40357563 1.5176983 0.63519174 10.064952 -3.4280787 2.4616127 -5.4630775 2.0362027 -1.8062062 1.2803885 5.723232	Serpentine(1+) is an organic cation that is the conjugate acid of serpentine. It is the major species at pH 7.3. It is a conjugate acid of a serpentine.
70140	-2.2707534 2.1985574 -1.3185092 -1.1351777 -0.27787504 -4.319516 -2.8084247 0.785416 -0.4334075 0.65599406 3.094693 -3.6653671 0.34987098 4.505458 3.0845304 -0.1872484 2.2361386 0.3280579 -5.9329414 3.658802 -1.224106 -2.398358 1.2053717 -3.926685 0.3566299 -1.263169 -0.44272903 4.198225 -1.1595017 -2.0879138 0.3167107 -1.2558503 2.133561 2.8446977 0.54554176 3.377079 0.9538948 1.4814184 0.52810395 0.57965976 -1.3613315 2.458953 0.046221346 -3.3543196 -0.1691669 -2.1330168 3.2995262 -2.1335473 0.0023597926 2.6237502 3.8737497 -0.36693466 1.3802072 2.402215 -0.516949 0.29188392 -2.351881 -2.3219252 -2.0321581 -1.0315742 -1.2256495 -1.497047 -1.12117 2.1379395 -1.1797619 0.052001476 0.6102402 0.84633136 -0.47226566 2.4170132 1.301012 0.4883547 -1.1110905 0.6675247 -1.4521642 -1.5499269 -3.9514046 3.8709006 3.6354074 4.1172743 -0.16477834 -3.0815825 -0.1709161 0.35884255 0.10072757 -1.4434805 -1.7876586 -1.5278703 4.3841295 -0.7478486 -1.1011691 -2.761763 0.657887 1.3531955 1.3677648 1.1134269 1.2675794 -0.6546538 -2.848591 -0.74084306 -0.43548107 -3.1624594 -3.7699215 -2.015081 1.9919374 0.9883411 -0.77540505 -3.1178887 0.8579249 0.028854117 -1.2201042 -1.6759001 -2.5946727 -0.9522791 3.1493714 -1.3857934 1.6468127 0.82204276 0.57996595 2.748726 1.4955889 -0.101868324 -2.3693242 -0.95835364 3.635655 -3.1676042 3.2877002 2.5124915 -1.953114 0.66320664 2.1502905 1.2685027 -4.9879 1.5337061 3.947579 2.3864274 -0.9534665 -2.018385 2.6594515 3.6382077 -1.5947343 -0.95316243 -1.7839134 1.6410306 5.412874 -4.667251 -1.3918034 0.80529696 -2.6925488 1.558902 3.9212344 -2.2668567 -6.8230014 1.7776599 -0.4360916 1.7010759 3.5885682 -0.10290889 1.1658787 -3.7732542 -2.8116238 -0.38761234 -1.2553066 -0.64844126 3.7044706 -2.9287333 6.393831 3.1187544 -2.7555647 -2.1000102 0.86568797 0.22363096 3.5096169 -0.73169416 1.7424871 -0.6828133 3.1282163 1.9595356 -3.0232115 -0.105741546 3.5267484 -1.3749534 -3.9939425 -0.8505261 2.3892744 -0.8920281 -3.7819521 1.1417924 -0.23674035 0.96253514 2.2391565 -0.89700663 1.0814482 -0.8608588 -3.2502544 -0.34619838 2.189782 -1.2751172 0.07246271 -0.7901457 -0.24811436 -3.2264142 1.0746369 2.8688924 0.013376515 -0.35416612 0.96852046 -0.82309645 3.4072409 2.4707756 -1.1865748 2.9787915 0.048965603 -0.4832223 3.3906934 -0.047806375 -2.034262 1.4242861 1.3316128 -1.9510577 1.3776331 -2.3984323 -3.710423 0.5175623 -4.087517 -0.46557617 2.5396194 0.3519575 -0.025544662 -1.6521585 1.7586236 5.0955224 -0.95822835 -1.0469118 -1.1269286 0.6755115 -1.4051172 -0.14153284 -0.6861304 -1.1132276 -0.27847683 -1.7952794 -1.5600194 0.3381971 0.3249211 -2.2316859 1.7569869 -0.08977238 -1.8241663 1.1699026 1.0145615 2.4260073 1.9300642 -0.30621743 -2.0409083 -0.5713918 1.3151166 -3.3185055 1.0942211 -2.2700682 -1.3019465 -2.726967 -2.7073889 1.2594061 -2.8218 -0.77092946 -0.27112955 1.085857 0.33677745 1.650586 1.8219321 -0.85047257 1.3084993 5.149292 4.5548835 -1.9179935 1.833924 2.3317957 0.51764905 -0.6051058 -4.5451603 -2.6699967 -2.7806056 2.8134418 2.7813501 -2.416201 2.8285902 -0.5225513 2.3175879 -0.39941284 1.9240851 -0.042310484 3.8620415 -1.6743507 0.72298664 -2.7229364 0.743878 -0.8507987 1.9424275 3.4066992	3-methoxysalicylic acid is benzoic acid substituted with a hydroxy group at position C-2 and a methoxy group at position C-3. It has a role as a metabolite.
448979	-4.012115 6.86697 -2.2827597 -2.93979 2.6907854 -6.8145065 -9.569111 0.40199566 -2.8803723 0.79822373 8.463986 -6.320424 -0.37765497 9.400938 0.61862415 1.5318629 3.0309505 -2.5522027 -13.949793 7.4864655 -11.686294 -1.5159789 2.2407212 -8.462874 -4.870347 -1.179272 -0.16103046 8.202747 -0.0025714897 -2.659757 -1.3962678 0.8595777 5.678139 7.3757496 -1.0784142 5.1362753 7.488971 2.4733324 -0.704636 -0.8486947 -5.116493 1.4760635 -1.4217552 -6.052713 -5.0415087 -6.2060833 8.184681 -5.4166756 0.95471984 2.8723485 7.5106006 4.4984612 5.971833 1.0077437 0.7042722 2.3531747 -1.5189592 -4.7097836 -6.144809 -3.1207864 0.13261022 -0.36862123 0.8648459 3.2879298 -1.1392591 2.4595082 3.349994 0.10506819 2.5672307 3.6689377 -1.4192573 6.52898 -1.7009976 1.285162 -5.5456524 -1.4313183 -3.9849768 5.649902 8.955484 4.73761 5.5138464 -2.9757514 0.21737833 -1.3105502 1.1212602 -4.200261 0.5916749 1.5322214 11.693888 -0.06475592 -7.02294 -11.396312 1.4264812 2.4709578 1.2069008 2.5215685 3.7895927 0.14261305 -6.2320833 2.817102 2.5070717 -2.031613 -2.7112966 -2.6609652 -0.7053304 3.2428317 -0.32855707 -0.3234996 0.31522498 4.881464 -4.389422 -5.820473 -3.3526978 -3.3738189 0.9434525 -4.249627 -0.8380557 3.5726976 0.94031036 3.0621927 5.0670695 -5.496477 -7.921064 -3.4986079 5.1759653 -7.022382 10.612086 7.8513083 -0.27036807 2.1785774 5.7218504 -2.5393414 -11.498048 6.563207 8.227697 6.6226597 -2.2657282 -5.588594 4.027043 3.2150037 -1.8808672 1.7111254 2.2066073 6.260469 11.917881 -14.037711 -3.7441392 4.9563603 -7.800181 2.7198753 6.005807 -6.3338532 -8.97173 4.474523 -0.2996728 -0.98671 6.470862 3.3997645 1.6271404 -5.9595423 0.12521653 -1.0007464 -4.777465 -2.4014359 0.6202782 -5.620445 14.004522 2.914062 -4.4449635 -4.037946 -1.8781533 -0.6340868 10.187912 -2.1582344 6.704248 -8.3088455 8.057282 -1.316799 -5.518869 0.6756269 8.406666 1.138053 -4.235973 -2.8288345 8.912138 1.1620126 -8.961227 3.4057128 1.1443033 1.8545803 13.367901 1.029167 0.68804485 -6.973013 -2.9980998 -3.9516933 2.41672 -2.3627589 -2.5177581 1.0192167 2.3116834 -4.6013737 3.074189 3.045595 -0.8476868 3.163565 -3.4857116 -2.3735118 7.2756925 3.714304 -4.0984454 5.680044 1.9055396 5.5353374 7.1343327 4.8657336 -5.1500263 5.855673 -2.905465 -1.8097465 5.539968 -10.891306 -9.651051 -4.808236 -7.6410146 -1.2485404 4.906055 -2.3408628 2.7894368 -1.8046609 4.0516768 14.8211565 1.810639 -4.0321636 -1.469823 2.7132072 -1.3827078 3.1854227 0.21396646 1.3319436 0.3828175 -2.689158 -0.7684975 4.2718472 0.32958412 -1.4204936 6.0535684 1.6608317 -7.6148806 0.64372855 1.275202 8.412753 8.585728 -1.9451607 -10.259026 0.6070124 3.2267902 -6.9252505 2.2251816 -3.2684665 -2.7657886 0.4150364 -3.991764 2.5413105 -6.5581512 -2.955503 -0.6966214 0.60199636 1.2375733 2.352306 4.8653693 -3.5280542 3.5214984 7.653786 17.193512 -5.9441586 3.1025963 3.3380141 -0.8600855 -1.4681401 -10.307588 -6.203735 -8.984346 7.674009 5.479431 -1.4702635 1.3186672 -6.2079306 2.0249863 -0.07030804 5.5391774 3.7107837 7.916847 -6.4742584 3.4665418 -6.7382574 -0.97790796 6.5602713 1.6729053 4.2963786	Haloxyfop-P is a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has R configuration. It is the most active enantiomer of the (racemic) herbicide haloxyfop and is used (particularly as the corresponding methyl and ethoxyethyl ester proherbicides (haloxyfop-P-methyl and haloxyfop-P-etotyl, respectively) to control annual and perrenial grasses in a variety of crops. It has a role as a phenoxy herbicide, an agrochemical and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is a conjugate acid of a haloxyfop-P(1-). It is an enantiomer of a (S)-haloxyfop.
10464278	-13.645485 31.493635 18.613165 -3.5995586 3.553454 -89.83228 11.009711 -1.2938681 54.21942 20.65814 -0.7418792 -22.010344 -42.551685 26.077787 23.75871 -14.750018 23.755539 -40.792877 -106.57022 51.77462 -26.22493 -68.20463 -51.976543 -23.486021 -40.076813 9.356965 13.593264 28.522018 6.511458 -28.017244 11.324288 -9.559867 13.792603 40.17703 75.62485 0.9479435 -23.71333 47.699615 12.085806 0.8350051 -48.796825 19.930466 -8.767638 5.1852527 -14.307196 -0.20156115 -4.6425614 33.527153 -5.435546 95.90688 33.688663 -14.765169 46.584408 9.426463 70.661674 -0.50465196 -17.296284 45.187973 -17.673958 -11.403393 20.809547 -33.084522 5.348279 24.877178 -29.179873 0.5983546 21.716993 17.160429 -2.308893 -33.456566 3.4056213 21.239874 -48.680183 19.757624 -1.131366 -30.24525 -79.463806 50.48623 -3.6112154 11.22111 -44.624958 -33.131355 -25.665035 13.713567 26.976742 -11.502562 40.98301 13.375712 37.895382 -15.298829 -6.11352 0.36164725 -1.449571 18.304459 -9.602056 -23.100601 40.10048 12.5821 -0.037000567 -16.640455 45.028965 -3.2168376 -63.337963 -3.107882 39.36376 18.336473 -6.9337406 4.573786 8.179669 25.317425 -33.97072 28.55278 16.119083 -8.551386 66.56862 -43.275208 -19.998318 24.901125 46.716675 37.719173 42.60805 16.254816 -52.023376 -16.479755 32.517467 -89.79424 75.597244 37.258778 -55.27475 37.748302 0.86468136 20.342228 -58.460335 78.116295 95.92631 20.478842 22.521832 -16.033653 73.24496 62.74012 -37.957787 -1.5718762 16.524494 21.944103 101.75134 -38.126945 -34.40162 75.868355 -57.926464 9.979729 39.219753 19.756493 -44.022728 18.949888 1.0052571 25.939665 83.87502 47.67911 91.9026 -19.110388 -85.919365 3.0049772 -41.985508 -2.889973 28.110626 -12.805693 126.83049 36.04346 -52.26181 0.4023742 36.234207 50.666332 38.98159 -10.995421 -15.138193 1.006001 62.677803 60.17107 -15.286612 -11.4238205 -48.00782 11.280344 -44.31606 2.216908 5.5690174 -15.8146715 12.508657 -36.7144 16.90357 -3.7253008 30.764156 23.984684 11.740835 30.73103 3.6144743 33.46456 8.470367 4.465354 10.242031 11.8325 2.5182178 -8.477977 24.90434 62.558796 23.98097 -5.346872 -9.702849 3.0714583 -3.1147542 36.90488 8.663169 -13.298656 -34.108784 -18.724298 -23.265455 39.30484 -11.63957 -0.27721426 23.059076 -26.402111 -10.288897 -1.2577353 -4.862409 43.842148 -19.749681 -42.62932 -44.494328 16.47336 19.431313 25.256319 -1.2026265 11.766407 11.071103 4.9699144 -9.486819 7.927242 48.933613 -4.569148 -64.726166 -28.44796 -12.514948 -4.3713694 -0.16482231 -13.886536 37.673367 10.703275 7.7269692 -32.98403 -12.993184 -8.261254 15.9894085 15.365599 -28.31995 24.831457 28.136112 37.55372 0.60166264 -67.1522 -29.000256 16.159742 -30.931976 -31.478617 11.879699 -7.545187 10.071449 -19.855207 31.602764 27.97377 47.57952 -11.97336 5.1453447 2.947734 7.4369593 5.465767 70.09207 63.520233 -8.537728 -31.416395 34.731766 30.692549 1.076004 -12.020145 11.247282 2.0793076 45.87131 -41.691166 -25.972952 -16.83285 55.647568 14.6582985 26.165249 -28.021938 79.399956 -7.476984 21.69494 -69.573784 -12.912958 -16.626373 39.32689 18.187048	Beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)]-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is an amino oligosaccharide that is a branched tridecasaccharide in which two beta-D-Gal-(1->4)-beta-D-GlcNAc disaccharide units are linked (1->2) and (1->4) to the terminal mannose residue of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc tetrasaccharide chain, to the beta-D-mannose residue of which is also linked (1->6) a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-Man trisaccharide unit. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
1702	0.3903441 6.174398 -0.6521947 -1.3439201 3.0252266 -5.963187 -2.5726442 3.3807878 -2.767211 3.7569218 3.8963892 -5.3268905 0.60265934 3.0746372 1.5107696 -1.6735282 0.96983695 0.52653176 -7.9231844 4.077132 -4.3413515 -2.8251085 -3.6747158 -5.6337433 -1.518614 3.1213124 -0.9069796 5.147455 -2.4163578 -3.896531 -1.9995708 -0.4485705 2.2221127 4.0346394 2.6275215 3.6786525 -0.68032014 4.4699926 0.42436224 1.7258329 -3.2521713 -0.3205356 0.82008517 -0.29878834 -5.887493 0.084375046 4.5052247 -2.1935372 -1.4675559 0.82381773 5.368657 0.04860325 2.586809 2.7350726 1.7259377 -2.8209717 -0.09031764 -2.6732514 -3.3553903 -2.6043832 -0.80550843 -3.4858723 2.264989 5.315287 -0.9067362 1.818549 -1.5468757 1.454806 -1.9917641 2.1289768 0.76102924 2.029124 -4.6081824 1.8430071 -0.47268832 0.0035100356 -2.8481317 2.8479533 2.0370822 2.9267693 -0.4739883 -2.2533882 -0.06530095 1.4444551 -1.8219743 -1.4357784 2.6644835 0.46975943 4.9840198 -1.5329032 -1.4455868 -1.4428617 1.6812052 1.0457416 -0.8825035 -0.30547708 2.1677024 -1.9426228 -0.7430834 1.2900836 1.2231157 2.1635413 -3.4116938 -0.4675226 -1.0557299 -0.54817617 1.9170332 -0.3164421 2.8789105 3.8716974 -3.738066 -1.9518561 -3.8994496 -0.7473968 3.3027172 -2.2013428 1.6073802 -0.08621826 2.2048898 4.4734874 2.9238918 0.41755792 -7.318413 -0.28443903 3.611617 -4.7129784 5.731417 4.4272985 -0.29985482 2.6672156 5.55429 0.50588423 -4.2937145 3.6039786 5.359494 0.48163843 0.91600525 -1.2122023 4.4668617 2.9692023 -0.49001417 0.47245026 0.6882006 3.9545777 8.991941 -5.626202 -1.9799412 6.2160206 -5.9975452 1.9602271 7.1431284 -1.9568655 -7.8394876 0.47342658 -3.3809671 2.1655612 3.7841306 3.6631124 3.9231873 -4.6038513 -2.7145598 0.18839718 -5.5102553 -2.6925836 3.818515 -2.7171993 8.355816 4.08876 -2.6637785 -1.0295665 0.14839679 0.58890367 4.715877 -0.8256807 2.008254 -2.4086144 7.8282022 0.7679869 -3.1769104 -1.7525892 3.1691515 -1.2253056 -3.014399 -2.5929775 4.8761783 2.2605767 -2.8830194 -0.67655754 1.1352036 0.50982803 5.9574685 2.7816873 0.030047629 -3.059612 -4.645758 1.393304 0.76434785 0.24836347 -0.27463827 -1.9496863 -3.294503 -6.846403 2.844806 2.7017753 1.4602356 0.18915935 1.003201 -1.2861633 5.025176 2.826106 -1.3144493 4.8685803 1.6634806 1.0192701 2.3521144 1.312433 -3.6041834 3.613506 3.3341289 -2.4437351 -0.92544943 -3.9182742 -3.2310104 1.143549 -7.8720455 -0.8625054 1.5001004 -2.257274 -0.97649395 -1.311497 1.9039829 6.3336434 -1.6396201 -1.0574546 -1.664767 0.81104857 2.62243 -0.84724605 0.9760001 -0.2573073 0.9822718 -2.4013877 -0.76610386 -0.09751655 1.1877103 -2.3111105 2.141863 -2.1983597 -1.626954 2.0945444 2.7920508 2.4980383 1.7574836 0.18043436 -1.085139 0.89398247 2.9738889 -6.268312 -1.1692961 -3.0505059 0.3512683 -2.982643 -3.6674569 -0.014785878 0.95306534 -1.2768555 2.567707 -0.26606444 2.600128 1.3797908 -0.28035712 1.1255035 4.0335484 2.130629 6.433607 0.7581149 1.267462 -1.7682229 0.661173 -1.7534738 -1.1377953 -5.739738 -3.7158499 2.109968 3.4934616 -1.5897598 3.823563 -0.4757657 2.0237799 -0.9912152 3.6773493 -0.48850915 2.8812006 -1.5611753 2.2617779 -3.504243 0.6342265 2.22454 1.5398723 2.179261	4-[(2-aminophenyl)thio]butylphosphonic acid is a phosphonic acid having a 4-[(2-aminophenyl)thio]butyl attached to the phosphorus; reported to have herbicidal properties. It has a role as a herbicide and an EC 4.2.1.20 (tryptophan synthase) inhibitor. It is a member of phosphonic acids, an organic sulfide and a substituted aniline.
56927939	2.9741588 10.603372 1.1019641 -6.6522074 3.4617507 -6.437361 -14.814103 3.1855226 -11.629995 4.1361475 7.8987603 -4.73852 2.0143194 7.39014 4.1647835 -1.9075568 2.860506 4.1883183 -4.320086 5.4388566 -6.468774 3.562603 -5.0188537 -12.531921 0.8427156 -1.3720846 -2.7667756 11.827468 -4.913551 -5.4248776 -2.123501 -2.4580417 0.13125098 1.0641019 0.57673675 2.2760065 5.493367 6.531677 -3.404731 -2.8701408 -7.119094 -1.4912803 9.007609 -2.2114356 -4.829176 -5.011831 9.279782 -5.719062 -2.0794423 2.2676723 10.710704 -0.5099202 4.086945 -0.22075963 -6.36071 -3.4490864 -2.0975635 -4.827108 -6.2578497 1.961162 -2.3541994 -2.1072206 -1.890695 9.355759 3.2299595 5.426754 -6.7725754 -7.588382 -0.016481407 3.9392176 -3.076414 5.3245425 -2.6235085 2.2752624 -1.5079844 -0.81443584 -3.3885696 12.533605 5.1074014 8.943153 2.346402 -1.7523739 2.8728406 2.3642266 -6.220454 -6.863478 5.5259624 -5.507177 16.542543 -0.59515375 1.5867957 -9.626733 -0.56807536 1.9037521 -0.98471105 3.0928597 -5.175072 -1.4152465 -8.507842 1.42625 -2.344964 -2.7882385 -7.8008466 -5.8396063 1.4265473 5.927108 -0.45826906 -7.388207 1.525699 4.8421626 -3.432463 -7.7865667 -7.4407864 -0.4734806 9.946374 -6.5662374 2.8023205 2.0544083 2.0520484 8.251381 2.1176283 0.83359224 -8.323689 0.33045548 12.583677 -14.832934 7.331361 7.862237 5.7319226 1.1760987 8.508422 -0.8086383 -10.056703 3.2890985 6.0818 4.190638 -2.8308818 -5.650936 -0.26850194 2.3564372 -6.6998377 4.726703 3.4904442 3.9894876 12.711496 -9.343338 -0.26425755 3.7848866 -8.492277 5.8825154 10.089297 -8.242481 -13.054874 1.3908069 -1.767903 0.08399263 1.8231326 0.9717801 5.213157 -8.9318905 -0.531001 -0.5099229 -7.804523 -6.073742 4.0414762 -2.014874 13.249854 4.5406613 -1.3248837 -1.3873794 -1.4436165 -1.6692145 6.5037975 -0.3164122 2.8853815 -5.7871733 5.6566553 -0.706355 -14.71453 -4.8755007 9.1432 3.7214196 -7.8198633 -3.3153656 8.075312 3.9588263 -8.257469 4.7329917 -2.886331 2.7819526 11.298363 1.2948841 -1.5417576 -5.088809 -8.73634 -4.743676 5.0907407 2.0104604 0.79599667 1.1000774 1.6808445 -12.022757 4.3537354 4.6156955 4.143603 1.4959211 0.94737333 -1.270399 4.552087 7.440976 -3.8883443 6.232716 2.6319408 -0.4422385 5.802493 -0.122125104 -5.3598833 0.18364745 -0.31107277 -4.060108 8.124118 -10.867471 -7.2125573 -6.5119705 -13.38105 -0.6284963 6.605401 -3.0928054 1.3453635 -0.44661096 2.3421557 10.121048 5.7030897 -2.1391253 0.6757129 1.0358567 -2.4234009 2.8676786 -1.1409801 -0.54847836 1.5930502 -7.615236 -3.759415 -0.48393187 -4.7130404 -4.312248 3.857432 0.6654078 -9.983692 4.862007 3.4183984 10.022317 9.366508 -3.577187 -4.400578 0.11280974 6.1716743 -9.491018 0.60613 -8.749183 -3.8597283 -0.3558302 -8.59808 0.5285595 -6.1826034 -4.2549095 -5.6994505 -0.7949985 5.4205513 7.865756 1.3556057 -6.037258 0.4434379 11.767059 17.821562 -6.6125803 0.506881 4.1603565 -4.4065595 -3.7946615 -11.532559 -13.099217 -12.085826 7.636301 7.050453 -2.8376546 8.226464 -3.1331844 6.979606 -0.36563882 4.2625194 5.1619077 11.065015 -3.5400484 4.6661515 -7.455258 1.442531 -2.0291321 -0.25496972 5.35451	1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+) is an organic cation obtained by protonation of the two tertiary amino functions of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine.
132472360	0.64752173 1.9467475 -1.5059149 0.15869687 -0.012977134 0.05145228 -1.3266134 -0.3451742 -3.7352495 4.372508 5.249343 -3.5806189 1.9392686 1.7345707 0.90200746 -2.408219 1.5578507 -2.0216794 -6.2210674 3.562795 -2.7541807 -2.104163 -1.6098554 -2.339009 -3.483407 0.8955111 -1.3595415 3.1536522 -0.32682264 -5.253521 -0.34003702 0.056798168 -2.2384868 4.721951 3.4042957 1.0703721 -0.89640975 4.3844304 1.6517181 -0.17276302 -1.1459862 1.003222 -2.7933912 -2.6547709 -1.4185252 -0.14945069 1.5748388 -2.908071 -0.43942595 1.1818608 4.9434023 -1.856826 1.775801 2.6814003 2.9456391 -0.116785616 0.87911725 -2.092149 -2.910028 -1.8884497 0.55057013 -2.5506763 2.0343673 6.1522503 -0.115679525 1.8200907 1.2168654 -1.6051162 0.89066416 1.5585676 -0.9554571 -0.06558032 -5.340389 1.9105637 -1.1325935 -0.055619165 -1.4747524 1.0114806 2.4662068 1.0605327 -0.81496334 -0.16893826 -1.247164 2.8148084 0.78404135 -1.7669224 2.5258102 0.63535583 5.1924057 -0.30563343 -0.9303835 1.5967022 0.7594667 0.5805372 -1.2904612 1.466434 3.221207 -1.6505452 4.716771 1.0156078 2.271878 -0.3054709 -1.2194139 0.26834092 -2.8090851 1.6770442 2.2859886 -1.4291674 -1.3109273 5.9174986 -4.224525 0.26188862 -5.0517344 -1.5664817 -0.0015881956 0.92736036 -0.7141734 2.9083815 0.49983278 1.2767429 3.2826324 -0.8128446 -1.9372215 -0.5299496 2.048118 -5.322672 5.6084857 2.9085133 0.81524336 5.029131 5.333716 -2.0942097 -5.3533854 5.195737 2.4659357 0.39901057 2.1412914 0.35524106 4.6829658 1.4454693 -2.3166156 1.5068908 -2.2054737 0.063476264 3.2939398 -5.2995453 -0.8956396 3.312305 -2.484776 1.2603494 -0.21183133 -1.1591436 -4.0568194 2.0701308 -0.5239568 -0.72230667 2.6987953 3.214366 3.7027326 -1.9518502 -3.4858181 0.093343474 -4.3199916 -0.5216895 2.765846 -1.3371023 5.0159636 4.679666 -4.9049854 1.3561773 2.9235964 4.240193 2.1881437 2.6545095 0.12717704 -2.6809337 6.9459662 3.4938195 -2.7933028 -2.4108903 0.5225738 2.6209128 -2.261838 -0.5836058 2.3809392 0.60283315 -3.6865885 2.731051 0.88812095 0.33855873 1.8589706 3.5043836 0.68810624 -0.9334638 1.3365659 -0.6375427 2.131063 -0.07950309 0.46525776 1.6108977 -0.8388965 -1.6454474 0.77897 2.5846028 0.53833413 -0.12814927 0.2506924 0.7050599 0.90447116 3.1095688 -3.1184816 2.3903108 3.7654696 -0.60275626 2.3584707 1.8459948 -1.973524 2.5320628 1.2956523 0.37824324 -1.1293688 -1.6442186 -1.2430663 1.289468 -4.5414023 0.57150185 0.84926945 -0.72565 0.55737096 -0.7011373 2.0868099 3.8243132 -1.2408149 -2.9272163 1.5073916 2.8558753 -0.5278826 -1.189521 -0.98212355 -0.4929593 1.0281091 1.6536192 2.1484432 0.4061262 -1.4990587 -1.8002638 2.7010868 -0.5803561 -2.3658106 0.42716974 0.7059534 -0.119440794 3.571373 0.8249245 -0.021798842 0.37362522 0.30984432 -1.2866955 0.043536767 -1.218715 0.69723904 -0.18688577 -3.1550448 -1.8576045 2.0671523 0.7399831 1.3139293 -0.35270768 2.7469187 0.83660406 -0.5099098 -1.8751061 3.5070217 0.20880295 3.760161 -2.4889839 -0.41225553 0.2993922 3.0150769 -1.0829579 -2.883338 -1.6127456 -3.5126297 1.9705448 3.4489563 0.7047075 3.1869586 -1.7779696 -0.48150557 0.8639363 2.6735194 0.75435245 2.3460276 -2.4070802 1.8914968 -3.6459918 0.06261721 3.9792204 1.3608332 2.1258595	A-232 nerve agent is a carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(methoxy)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is an organic phosphoramidate, a fluorine molecular entity and a carboxamidine.
134716628	1.5205343 3.651792 1.6584269 -4.3721566 -0.99993956 -5.240682 -2.1999183 3.2428877 -3.3362098 2.002738 4.4080286 -6.751517 0.221511 -1.0504496 -1.8103147 -2.3349268 -2.4967723 1.3179152 -6.335168 0.6157849 -5.715502 -4.634582 -0.97686714 -7.7028675 -2.1096687 4.4230223 1.2850767 4.1607924 -3.2819302 -4.9358153 -0.087084025 -4.491772 -1.0223345 3.8869288 4.228786 3.9758365 -2.8922966 6.9867187 -2.295625 6.2569437 -2.9014158 -4.6214666 -0.39389172 -1.2243448 -5.165786 1.0898186 -1.0549037 2.0644314 -1.5558771 4.39043 5.535813 1.9695014 2.8149433 3.8104854 3.6318245 -2.7016578 2.614537 -0.17837347 -0.5546299 -1.3446693 -1.0438745 -6.3063765 1.9170958 6.7923365 2.2354798 0.94435716 1.2932891 -0.7407852 0.53616893 -0.69201887 0.9048984 0.9341535 -3.7139516 2.0655801 -2.8785188 -0.045434177 -1.4543535 2.1411543 0.2963835 1.4287394 -4.5056252 -2.8515341 0.14809555 3.4689903 1.7375556 -2.5988793 2.3008714 3.3821077 6.235017 -1.3789923 0.918724 1.6666658 1.4631394 0.1250722 0.4738962 2.1316478 0.7935589 -0.08385809 0.6714017 3.2215776 3.7754853 1.8670627 -3.8087165 -2.35396 -3.6589384 0.87840676 -0.95786124 2.1566882 0.77908707 4.467015 -2.6924126 0.33051842 -4.449117 -0.72015303 2.2434735 -1.0544657 -0.6695632 2.282466 4.3513246 4.8702154 6.0827646 1.9295526 -5.011022 -0.92718804 1.272271 -6.211204 4.6505404 7.6383495 -0.20383474 2.1697366 6.7291303 -1.9529756 -3.854418 2.7206569 4.725254 -1.3117657 1.6381749 0.8314891 9.012478 -1.2278662 -3.666458 0.1877212 0.050116897 4.1432767 7.05012 -8.474258 -1.8132942 4.788274 -2.3580515 1.2042344 0.6796441 0.42804706 -5.714132 1.243118 -0.9817925 1.562088 4.6300116 5.034604 6.994387 -0.2020907 -5.8842907 1.6586721 -2.4481385 -5.117412 3.5771384 -0.86014104 4.9996967 3.6103582 -2.8148818 4.2997622 1.332635 6.416934 -0.26536393 0.051582046 -1.918005 -0.16918862 8.401205 5.1639333 -5.9090853 -9.181524 1.1845438 0.31024888 -4.5264177 1.9326669 3.7430305 1.21749 -1.5959103 0.5643271 3.9208364 5.2615614 2.2944279 7.9426403 -1.0274383 -0.9379356 -0.59660184 1.5883716 1.2481891 3.600451 1.445362 -0.49372384 -3.5011096 0.5670399 2.5691092 2.5323954 1.7558153 -3.6889853 0.5816848 0.57095295 1.4841249 1.3378584 -0.5251357 -1.4083235 1.9748218 -2.7716234 0.6818359 0.7364465 -4.948503 -1.298421 4.4478493 -2.161606 -1.7999504 2.5649054 -2.3867514 3.043623 -10.401714 0.35795373 -2.6908355 0.63831097 -4.73505 4.3591228 0.25883108 2.1624842 -3.3421621 -1.9905216 2.3534207 -1.6114854 5.524838 -0.49206567 -2.5832937 -0.06691399 0.093694255 -1.4501106 1.6266574 -1.4266756 4.1634007 1.0922858 0.22963458 -0.70559126 -2.7562687 3.4359536 4.570538 0.77561116 -1.0673419 3.4679277 -0.10667974 -1.6555382 3.6715539 -3.920971 -2.6344159 -0.9703439 2.104458 -3.4466913 -0.46177825 -2.2542927 2.141177 1.5357503 1.2201506 -2.842391 5.737267 -2.833815 -0.8268589 -2.1122484 0.034675226 2.2457783 3.362303 5.5882707 -0.9393221 -2.8588178 2.3990376 -1.9771941 -3.0121117 -0.4783998 -1.7888172 -0.5571173 6.5973926 1.4970946 0.120142594 -0.16077569 4.202901 2.803681 6.416108 1.3356571 5.1268344 -3.367394 0.27247354 -6.08837 0.5970061 0.15740296 3.7285156 3.1213021	2,3-dihydroxydodecanoate is a medium-chain fatty acid anion resulting from the deprotonation of the carboxy group of 2,3-dihydroxydodecanoic acid. Major microspecies at pH 7.3 It is a 2-hydroxy fatty acid anion, a 3-hydroxy fatty acid anion and a medium-chain fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 2,3-dihydroxydodecanoic acid.
348154	-1.375055 1.5823292 -0.7608573 -2.7430072 0.54706264 -4.3390045 -1.7999871 2.3296123 -1.3780439 1.2363437 2.5671098 -4.4141083 1.4176435 4.094361 2.8726714 -0.80100715 2.7711055 0.7698873 -5.5113196 2.3435402 -2.4995935 -3.4267218 0.07109161 -4.9170284 1.0525559 0.33259705 0.77558297 4.516156 -2.5413442 -1.9855341 -1.327414 -1.1678255 2.1525407 2.892097 0.13336238 2.780531 0.5015535 2.5421371 0.4579699 1.0378468 -2.124247 0.44186625 1.0640621 -3.0156145 -1.910343 -0.59698516 3.6832068 -1.0053293 0.121304646 4.2941437 2.8517077 1.1422637 1.4918416 2.9678543 -0.9393612 0.7888154 -2.8553383 -1.9255133 -0.7769086 -0.93206286 -1.3200641 -2.5414526 -0.051391482 2.078286 -0.6481591 -0.32815972 0.5092731 0.42272246 0.2103411 1.9011228 2.2661777 0.7674949 -1.1354609 0.8079451 -1.5449762 -3.132395 -2.9123337 3.7771451 3.267728 3.3301396 0.36743614 -2.9761992 -0.1047823 0.12253463 0.6425985 -1.0292034 -0.3933866 -0.013175473 4.376232 -1.7162218 -0.5063443 -1.5159632 0.3738066 0.70605326 1.1290356 0.67381704 0.7577261 -0.17429517 -3.4029255 -0.070292175 0.8679941 -2.595139 -4.2864695 -2.0837266 1.520886 1.0154223 -0.9548764 -1.840431 1.1348732 -0.045493484 -2.2345912 -1.2465092 -2.8050563 -0.75453305 2.639681 -2.4328873 2.30324 -0.07760154 0.4748921 4.055664 1.9150356 0.51895744 -3.8415205 -1.4538628 3.58298 -3.6938846 2.3301334 3.8549116 -1.4777856 0.811403 2.3841577 0.4620885 -4.086193 -0.57409996 4.934028 2.5479732 -1.286686 -1.3117819 5.4579167 2.6776195 -2.471434 -0.23226494 -0.16868973 2.8428376 5.7714953 -5.9443774 -1.8038561 1.1800003 -4.0966706 2.0052722 4.399732 -2.2871544 -7.394427 1.2056024 -2.0536184 1.8900934 4.1525006 2.2592525 1.6928645 -3.3394818 -3.5281463 0.6383442 -0.7075789 -2.6220741 3.6402848 -2.1900847 6.7175646 2.3824136 -1.7195288 -1.251064 0.21011111 1.3673058 3.5755274 -0.18274629 0.55521816 -0.97070867 4.263125 1.0348139 -3.7602603 -0.021815576 3.9113574 -2.1372998 -5.564114 -0.71797943 3.550463 0.0028024167 -3.2863588 1.2972715 -0.41359815 2.040528 4.5935917 1.2964058 0.53745335 -0.871518 -3.6234796 0.5741699 2.651594 0.5769245 0.4124672 -1.4733012 -1.4817495 -4.0072284 1.4586773 2.3772311 -1.5792215 -1.2535855 0.20393036 -0.3910228 3.1481874 1.6788293 -0.5745817 3.49658 0.6818833 -1.698554 2.9287984 -0.6962409 -3.1278918 0.6485946 1.686494 -2.1277373 0.6702369 -2.3595386 -3.9252887 1.2989558 -5.1436496 -0.1296899 2.3161745 0.7153323 -1.0454892 -2.0848029 1.8607025 3.6413686 -0.39260912 -1.8624277 -1.7689948 0.7516968 0.648063 0.6109802 -0.42100623 -1.0323287 0.49646544 -2.0633788 -2.018416 0.16886604 1.5366758 -2.337846 1.0640454 -0.30272105 -1.7720311 1.1688488 2.5388641 3.135019 -0.20198038 0.8005025 -1.824785 -0.77589834 2.599492 -3.6794143 -0.40771142 -3.1951082 0.54870003 -3.7028818 -2.661141 1.2815669 -3.2987952 0.3211962 0.9093626 -0.36530757 1.4687725 1.2720261 0.28411672 -0.30372527 1.1621101 5.297899 4.1453333 -0.3851864 0.80175436 1.9448732 0.20811063 -0.4771356 -4.5989547 -2.8526208 -1.3276381 1.5178002 3.7757463 -2.6212575 2.0116498 -0.31302848 4.416239 0.6347228 2.5419793 -0.1631414 3.6115565 -0.7887627 0.5225121 -2.997492 1.9859568 -1.7339725 2.825925 2.6042857	3-(3,4-dihydroxyphenyl)propanoic acid is a monocarboxylic acid that is 3-phenylpropionic acid substituted by hydroxy groups at positions 3 and 4. Also known as dihydrocaffeic acid, it is a metabolite of caffeic acid and exhibits antioxidant activity. It has a role as an antioxidant and a human xenobiotic metabolite. It is a monocarboxylic acid, a member of catechols and a (dihydroxyphenyl)propanoic acid. It derives from a 3-phenylpropionic acid. It is a conjugate acid of a 3-(3,4-dihydroxyphenyl)propanoate.
91666338	1.3292096 9.374743 -2.3013942 0.48372 3.038603 -11.666468 -8.779386 4.4300838 6.012459 5.591689 6.3264503 -8.249164 -4.0464997 11.900427 4.4860888 -2.2013364 3.1523957 -1.0957489 -15.643811 5.656554 -5.63226 -4.737388 -13.815458 -2.512105 -5.7803035 1.620972 -3.181475 4.732805 2.2868278 -6.1627717 4.294775 -0.69649863 4.1488805 5.4739494 10.932598 -1.6256312 1.898608 5.4368877 2.2907908 -6.3618937 -6.346336 1.4469892 0.71431375 0.4500501 -5.2210646 -2.0949893 4.3626585 -0.31678042 -2.2343524 5.448862 7.6925745 -4.302632 5.2899046 4.3313107 4.479467 -1.727263 -2.6432583 -0.876525 -4.863058 -2.4741414 2.188424 -4.3392696 1.7016711 5.657977 -4.3789983 -1.6045239 1.2786741 3.8103592 -0.5269264 -1.3089296 0.5129553 -0.38047075 -4.0351663 0.6829296 -0.18805721 1.9450775 -6.505804 5.559219 3.7819564 2.8680546 -2.7461135 -4.9775333 2.3477733 5.250849 -3.0642536 -0.9832965 7.0937033 -0.36085564 4.2177424 -5.5192685 -0.6196276 -3.833196 1.0368859 -2.183618 -5.268482 -2.0835083 3.287794 -2.77837 -0.97993606 -2.3699796 2.1812432 0.3295408 -9.328444 0.0581536 7.909877 1.8553638 4.8871384 0.5546293 0.9664414 3.935076 -4.178498 0.42949116 0.26745066 -3.7336311 12.211318 -4.6081753 -1.4814616 1.2020495 11.203342 7.130065 6.7782526 -0.39431155 -11.276533 -1.2671982 8.647121 -8.785417 12.576281 4.597974 -3.659594 6.9250913 -0.48317093 3.9320211 -8.598237 6.965693 15.513759 0.7749746 4.3649716 -1.8704786 7.6301794 9.469075 3.8448253 -2.7997723 7.002286 6.201136 8.080964 0.18166128 -3.20353 11.196526 -11.645572 -0.5229936 7.3494163 -0.16719845 -10.637644 0.037583612 -0.47137892 0.268381 9.213388 5.601303 5.960387 -5.4149365 -4.7319794 -2.7408566 -9.105214 -2.4138052 3.7296343 -6.26957 16.81146 4.5203958 -4.372266 -3.0092044 1.4925865 -2.4236276 7.519781 -5.281369 1.2848536 -0.56829846 4.1248393 -0.60842633 1.9522899 4.7779417 -3.2660193 -0.393554 -2.4744918 -3.28586 5.8999834 -1.8469107 0.040950835 -4.6469784 1.8056649 -4.7392936 10.69065 -2.463871 -3.1787488 1.21863 -4.7410355 3.0601041 -1.0268837 -3.723872 1.7451992 -1.2660626 3.616273 -3.0773346 3.1286325 8.045645 5.1645107 0.75001955 2.864688 -6.0097256 5.548181 3.9600632 1.3078601 2.8274658 -0.40104464 3.3828168 -0.3595017 7.394937 3.4963365 5.3472533 -0.118992485 -5.12814 0.6429951 -15.142217 -3.875985 1.108519 -4.024003 -5.248216 -1.8544879 -6.1003456 2.4721718 -3.5521746 -0.49057257 3.261371 1.7735363 4.1716557 -1.0796448 0.75636053 3.975987 1.7376256 -2.5740247 -2.6840804 2.6292102 -9.411727 -7.5809255 0.15191264 3.1012065 -0.9728935 4.5007095 -3.5431967 -3.9771442 -3.822983 7.575727 4.097781 4.536637 3.7647517 2.286086 6.2536983 1.4057509 -11.053231 -5.4879484 -3.1644652 -4.405974 -1.7156324 -1.2596757 3.3453584 -3.1014683 -3.7091107 0.5819608 1.9073638 3.5665004 3.0660853 1.1420002 1.5811968 4.003358 1.7488534 13.625724 1.3188615 6.3206906 0.075610496 -2.2667627 3.3541234 0.43916434 -5.9711924 -0.83334595 2.4321713 3.5889919 -7.5321064 -5.6650767 -6.2667375 2.8200934 -1.909796 2.932034 -0.97161484 9.890296 -3.957536 2.3842926 -7.619841 -0.3063872 -1.5682173 1.3404832 0.6895663	(Rp)-7-deaza-cAMPS is a nucleoside 3',5'-cyclic phosphorothioate having 7-deazaadenine as the nucleobase (the Rp-stereoisomer). It is a nucleoside 3',5'-cyclic phosphorothioate and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin.
5258991	-0.8945894 3.5896535 -2.8543742 -2.4094265 0.4538363 -8.645807 -3.328331 1.5085855 0.18885684 1.4544649 7.369612 -7.234172 1.2897968 11.071201 7.1202893 1.5525434 7.0440145 0.9398993 -11.441308 5.0710044 -2.6631083 -8.387691 0.25469366 -5.051961 1.8900393 0.5325982 1.0197775 9.418731 -2.3372192 -1.0298649 -0.11468293 -1.7602451 4.7765956 5.4753695 1.0941774 2.5181463 0.8514941 1.8536398 -0.5349694 -3.893731 -2.2927125 1.6660998 0.4281332 -6.881827 2.7977986 -3.4176235 8.055139 -4.522228 2.7038121 8.214903 5.3076878 -0.1333021 3.6016858 3.535468 -1.8181772 4.6355267 -8.558593 -2.319233 -2.3663988 -1.7657119 -2.714925 -2.9257097 -2.9031193 2.1838276 -0.54741144 -3.836926 2.5534608 3.972735 -2.1967404 4.7517104 4.7778845 -1.0044285 0.29440793 0.4191508 -1.2697942 -6.1075125 -7.648617 10.846532 8.800424 6.400264 1.6865612 -4.7020383 -0.7636677 -0.4062597 1.1629828 -2.1709132 -1.4913703 -4.802843 10.409267 -4.2385216 -0.70248795 -5.9230733 -1.813292 0.43314707 1.1186856 2.7980053 1.78204 1.4754221 -5.436465 -0.17862342 1.9452848 -10.060935 -9.388142 -1.8649849 6.806294 1.9996225 -2.576755 -3.6132338 2.0210493 -2.7596898 -4.893249 -2.0240948 -1.0951525 -0.32023895 8.189758 -5.246756 0.40268478 -3.8991733 2.6871166 7.975584 4.9895716 0.577969 -5.852319 -2.9812672 9.149101 -7.2000294 5.6516476 4.961508 -5.639056 3.1498628 1.351499 1.0446033 -8.691389 -1.5645285 12.331789 6.778848 -0.77694404 -2.7697017 4.3782835 8.962742 -3.748811 -2.1401508 -1.4951947 5.638927 8.730279 -6.530645 -2.8493574 0.10661812 -7.447006 1.4888425 8.160371 -2.5838194 -15.365165 3.2354262 -3.5160246 2.5684783 7.6297092 0.9648202 -2.5542147 -8.203132 -3.4669366 1.4235623 -0.87121034 -3.6524246 6.6872253 -3.3853035 11.915788 4.2694244 -2.4956646 -7.4694953 -2.5308828 2.5077763 6.8188443 -2.9329977 0.5100294 -1.0525633 2.8166764 1.7342947 -2.7933905 6.51382 2.8821256 -2.494806 -11.179375 -4.242351 3.8281093 -3.209346 -4.4871364 2.1784816 -0.04925172 2.6734016 3.3144088 -0.14461145 1.8437924 1.4322325 -8.093245 0.2285843 5.881374 -3.3537803 -1.6122392 -1.4334246 3.1200843 -9.079962 3.672054 4.2047577 -0.7323171 -1.0163385 -1.9182969 -2.5647101 4.4672236 1.6276143 -0.44942257 5.864258 -0.55709594 -3.4856906 3.4032025 0.46156752 -0.15402599 3.115148 -1.1582922 -3.635068 3.3842492 -8.140944 -4.3886704 -0.21511948 -5.4002385 -3.5024548 4.8039737 -2.7724993 0.795013 -4.767383 5.6943507 7.1800475 4.2552123 -1.1267108 -4.704333 -0.16815168 -3.0675404 1.1955302 0.2376476 -5.586046 0.14346346 -6.9008555 -6.9615536 0.121372886 2.8207376 -1.8084494 1.569342 -0.35800973 -0.63795084 0.28476453 2.5857687 8.289408 1.3653793 2.520331 -3.4646165 -0.7632581 3.2142994 -7.0660257 0.34501994 -3.944829 -0.708974 -6.4603395 -5.278771 2.9227023 -8.589755 0.54100865 1.3087507 0.8682895 1.4351933 4.8004203 4.0279303 -2.9655697 -0.16012032 11.325001 7.739172 -1.8672532 4.8656936 5.0509343 2.1764035 -0.73565954 -11.288516 -6.1424294 -5.138691 6.1515145 7.4376893 -7.5397677 1.257727 -0.69972134 9.567584 2.4250846 -0.3700305 -0.18820737 7.604202 -0.28934777 1.3464385 -6.454536 4.749826 -5.004743 2.9367218 4.2839913	Dihydrotricetin is a pentahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3', 4' and 5'. It is a pentahydroxyflavanone, a 3',5'-dihydroxyflavanone and a member of 4'-hydroxyflavanones.
166760	-0.1707626 9.0898075 -1.0506796 -1.395128 2.2292247 -13.665039 -1.5869317 6.3838487 4.2838473 4.322584 5.7242136 -8.280146 -3.1055627 5.954363 1.714883 -3.7394233 4.3272924 -2.9651415 -18.375132 7.964936 -5.788231 -9.034756 -9.885673 -3.4263694 -6.651953 0.72386765 0.47951815 4.8399363 -0.7606824 -6.527272 0.89887136 0.24440785 3.400738 5.1456246 10.85873 2.7949336 0.90696967 5.60259 2.441873 -0.18216038 -7.3452506 2.6314936 -2.5377264 -1.9289697 -6.80309 1.3801252 2.750744 0.2786372 -1.8867224 6.4894896 8.010406 -1.6226256 5.498752 3.7489953 8.341885 -0.5993854 -3.2437973 -0.69875497 -5.996836 -3.6072001 2.960001 -3.7586675 4.286839 4.6990323 -5.9954214 3.6678123 2.776695 3.7838247 1.0495957 -0.82455575 2.1951535 3.5587044 -8.792889 2.7295318 -1.7929549 0.15321234 -8.49385 5.723399 1.4083848 5.8585143 -4.56165 -5.8884606 -1.6802928 3.625186 0.7367213 -1.7799393 5.509486 1.9327108 4.6522226 -3.5279467 -3.6971495 -0.8333199 1.7171347 1.5747495 -3.2351475 -1.4906336 5.7957826 -1.1499548 0.00941845 -1.3919615 5.2479005 1.2230767 -9.420743 -1.0378255 3.8058207 -1.9061648 2.7188284 -0.50055075 1.713436 5.006931 -5.342281 -0.70990115 -1.7333316 -1.1191127 8.487894 -4.4597673 0.09534114 1.7864414 6.7321877 5.925555 6.942548 -0.873212 -10.803997 -0.85751975 4.0113893 -9.382463 13.246534 6.118088 -3.8032687 5.9930615 4.1881914 2.820009 -8.877207 10.825277 14.249398 1.2905728 5.0073795 -2.0724978 11.409891 9.45056 1.4495113 -2.393944 1.9580446 5.0618806 12.7906685 -6.1926713 -4.2795877 12.664434 -10.025033 0.91097844 9.024315 0.94034976 -11.281047 0.26421452 -1.1252286 3.2344136 11.878877 6.3711143 9.183112 -5.494792 -8.97904 -0.21092029 -9.058103 -1.7804911 4.13521 -6.314683 18.206327 4.9854517 -6.668913 -3.8791184 2.2875528 4.1527176 8.7402115 -3.4270835 0.4549959 -1.7712357 7.7493258 3.5037348 1.5506483 0.50847816 -2.0169177 -1.0576698 -4.271119 -1.8500433 4.6471844 -2.9045317 0.42770064 -4.5979104 0.25410128 -3.378226 8.172555 2.443406 2.509405 0.4421906 -2.8455265 4.973741 1.8315939 -2.439825 -1.5167869 0.051878676 -3.0772011 -5.1624928 4.3487287 7.5596085 2.4563816 1.9826832 1.3177344 -0.79637617 4.7955127 6.398598 2.5825148 1.5005002 -2.0812645 0.8297598 -0.38976884 5.0834727 0.07978125 2.8609776 3.7755754 -2.4028158 -2.676742 -5.3446217 -3.9920323 3.449107 -3.8496304 -4.202793 -4.4657497 -2.236759 0.60288835 -1.1360731 -1.0033815 3.3754616 -1.6649766 2.009982 -2.791294 0.19123295 6.850069 -2.396135 -3.4667752 -3.116733 -0.20532486 -2.3742816 -3.5356753 -0.71204215 5.132242 -0.9161215 0.22091989 -2.7917314 -1.3019333 -1.1543617 5.379596 3.6263568 0.8997586 2.5221503 1.1390957 5.9335637 0.63873756 -10.787272 -2.2204392 -0.31916362 -3.2368312 -4.1106143 -0.88440835 -0.16580215 0.57277256 -2.1063092 4.657226 3.737381 3.0575755 -0.1288504 0.28622243 2.0556095 4.9117374 -1.5578382 8.831953 4.8061123 1.8247558 -4.355528 1.1978614 2.8903775 0.38339424 -4.9199505 -2.5131078 0.2679584 4.5919986 -7.1581135 -0.5954104 -4.2114205 4.5857873 -1.2563134 3.319776 -4.556291 7.3845773 -2.6065028 1.634141 -6.0068426 -2.272637 1.8866918 2.988102 4.4507065	5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide is a 1-(phosphoribosyl)imidazolecarboxamide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-).
261501	-0.4854196 3.7581515 -2.355144 -1.7045585 0.7640802 -7.5409393 -5.112719 2.4060552 -1.3808507 2.7638917 5.5048084 -5.370713 -0.4666171 3.454235 2.6785378 -2.9194055 1.9496845 -0.4265443 -8.873533 3.6223085 -4.257301 -1.9374565 -0.040110987 -3.3557715 -0.24723366 -2.1081717 -1.7697818 4.173448 -3.892491 -4.328826 -1.2529308 -1.3244481 0.538319 5.3852944 1.2380223 3.656032 -0.2143316 3.9069088 0.55824065 -0.6684727 -1.9766246 2.8219924 1.1767232 -1.8076057 -3.3769917 -1.4136047 4.348115 -1.8094208 -1.2947212 4.727268 4.165525 0.88031477 3.100341 2.8465142 -0.7217458 0.7848418 -3.4000516 -2.8358662 -3.3914442 -1.6867416 1.4199116 -1.5531781 0.75758666 2.1752365 -3.269454 1.9490966 1.048193 0.77250737 0.6263661 3.2481122 1.0667688 0.10212476 -2.725071 0.68379396 -2.1461957 -2.124718 -5.1724596 5.4103785 5.0393476 6.8337097 1.1484323 -3.052873 -0.8514394 2.7474134 -0.9087161 -1.7242154 -1.2280422 1.059541 6.385502 -1.1385885 -1.2741098 -2.4080763 -2.0268002 2.6249666 0.9208915 0.8489411 4.018141 -1.9621673 -2.4797678 0.71200794 -3.511771 -1.1183503 -3.9188821 0.43735176 0.63753825 0.4280361 0.28428128 -4.353734 0.75795555 2.037197 -5.2431674 -1.9399183 -2.1050286 -1.7717679 4.216052 -0.6067177 3.3334968 2.8681815 -0.25436524 5.5117464 2.6914625 -1.6557614 -4.0900855 -3.371635 4.74514 -3.2705212 6.0026984 2.2525766 0.9913737 3.027352 4.673181 0.017403781 -4.3421474 4.587271 3.829709 1.5797673 0.48756438 -1.6838232 2.6284747 4.3398595 -2.6872883 -0.5056382 -1.2872491 -0.035244416 8.290489 -4.172075 -3.2803488 3.9305606 -3.9514403 1.4447464 6.0016437 -3.3400578 -4.107257 0.052941203 -1.4295764 1.3261968 3.7693446 0.25011545 3.5848465 -4.0089216 -2.402841 -1.491034 -4.3532505 -0.4954131 3.5208313 -3.150798 8.254651 3.6958714 -4.974948 -1.9313974 3.0539834 1.6141291 4.3974447 0.9792453 1.0923641 -0.9272703 6.084963 3.687707 -2.9798732 -2.0410197 2.9027462 2.0516217 -3.9357646 -0.96634805 3.2494266 2.1383843 -3.4979722 1.99828 0.7490498 0.99360514 5.5691333 1.6399852 1.404752 0.50315213 -2.6585093 -2.6957853 4.0258417 0.6493571 -0.7518325 -1.0202074 -2.5404267 -7.3277025 2.5908623 4.0725765 0.4114694 2.2780578 1.2123165 0.15812641 4.304058 4.551822 -3.1007886 3.7966201 0.9735619 0.8596606 3.306341 2.3137407 -1.1627893 0.96480906 -0.5780336 -1.7336696 -0.41826785 -4.1073437 -6.321712 0.38439468 -5.205216 -1.1382887 1.7833347 0.23366538 1.7118156 -1.0433936 2.3925858 7.634115 -0.21037936 -1.0185096 -1.4656923 2.3087626 1.9162481 0.18382204 -0.966951 -1.2626525 0.72813267 -1.8276795 -0.7710744 1.6628048 -2.7378824 -2.0535498 5.1453066 -0.94623125 -2.8013797 0.9735715 1.6799599 4.0089345 2.9437537 -0.92084044 -3.2623925 0.19858351 1.5441161 -3.0184278 1.0415347 -3.7503016 0.47294843 -1.4743139 -2.7518072 1.4216803 -1.8238124 -2.6060987 -0.75080496 1.876456 0.8958538 3.6022725 1.2134924 -2.4780345 1.9271282 5.9735723 7.3101873 -2.5117314 1.4569365 0.6313593 2.0023398 -0.9979807 -4.986785 -4.4859185 -2.1797357 5.4458704 4.931052 -3.3063893 5.1332846 -1.5459011 3.5876274 0.08017324 5.19889 -0.8054849 5.744169 -2.8560748 0.70420384 -4.202169 0.12995635 0.49833155 1.8641115 3.6364107	Tricaine methanesulfonate is a methanesulfonate salt obtained by reaction of tricaine with one molar equivalent of methanesulfonic acid. Used as an anaesthetic for fish. It has a role as a general anaesthetic. It contains a tricaine(1+).
44176385	4.2527227 21.917603 -11.254368 -17.416847 0.35322422 -23.669725 -18.114567 17.093584 0.029269964 19.502415 17.528692 -39.79487 -3.1196055 16.520311 4.355263 -22.111137 19.901949 -6.136517 -46.51814 7.2845025 -8.872033 -28.242702 -19.410494 -13.340327 -14.378394 18.830898 2.3413837 30.00242 -10.284076 -31.241844 -1.003878 -4.06545 1.2995114 25.525803 21.77089 3.4986677 -13.810866 22.292484 2.6004307 8.299134 -17.09359 2.0512452 3.6562738 -24.102438 -28.559713 -3.811663 -1.4838524 3.4527688 -5.47001 19.577122 14.850634 -10.657387 15.124922 16.265833 14.456329 10.651873 4.845355 -3.5721622 -13.20607 -11.188927 18.353931 -15.166993 0.011953063 17.71858 -16.050694 -6.81157 14.492254 23.371702 -1.2337086 -0.9320116 2.8207865 10.031305 -38.284756 -2.7975428 -0.53938454 -7.375999 -10.809728 14.635982 15.242062 29.53721 -4.2842836 -17.277275 -12.016901 22.778181 9.866015 1.1285111 12.25382 7.5619025 17.491735 -15.5002365 -12.887801 4.1093745 4.284968 -0.8158879 -6.251194 9.300345 9.645397 1.3274803 -11.05264 -1.2425283 10.386009 -22.64034 -26.118225 -4.186041 9.658536 1.2770191 8.327819 -17.02015 -1.6133723 26.927992 -13.613484 7.1612287 -19.618813 -8.286916 24.65686 -8.081197 12.988834 -6.458116 10.223725 28.09613 18.82228 -5.302077 -21.664509 -0.86792403 12.439008 -34.871914 36.66312 14.528637 -2.06172 23.958897 21.586996 -8.882702 -21.865263 15.525409 37.303116 7.5541215 6.3637123 12.5558815 46.61515 27.771162 -13.692181 -13.142839 -2.3294706 15.967445 25.748175 -30.742727 -16.96811 26.948904 -31.687613 4.0321712 10.706837 1.7169995 -44.15933 -1.0575672 -6.219272 0.14119771 33.35793 29.376858 32.687138 -26.314514 -23.132345 3.3999743 -17.67773 -20.035427 6.441099 -13.19384 39.142254 19.182627 -18.104477 -3.1396327 -3.020611 10.252436 14.545144 -0.5783221 2.7742786 -16.85261 17.75554 22.212383 -8.124431 -5.8803797 5.351998 -2.3553574 -19.8483 -11.919507 22.086157 -5.053442 -24.523043 14.32607 11.145955 9.996741 39.958237 21.438343 0.26077002 -9.590358 -8.968129 6.718208 15.199244 0.9528781 9.288751 -1.1854607 -11.840421 -13.656768 8.466583 26.539484 -9.344758 -4.577652 11.972264 -1.8708421 14.447605 18.75933 3.2400768 21.400616 3.8294687 -10.758456 17.403923 7.2000775 -8.021642 3.3625963 11.620221 3.9129927 12.103004 -20.969683 -21.76287 10.237646 -33.49044 -8.404994 2.3914773 -11.332301 -4.18592 -0.7184674 1.7429129 14.835922 -13.431027 -27.01969 6.194234 15.677888 34.702637 -7.89253 2.4425764 -17.149967 7.808977 9.025403 -18.055832 3.590936 -5.522557 -18.102787 6.582459 8.26959 -1.4261763 -1.4143836 25.523932 8.696359 -15.560765 9.053256 2.2261708 24.666046 20.23489 -19.202888 -2.0235906 -22.858904 -4.6663427 -25.67107 -10.744586 11.522995 1.7087004 5.5989094 7.432084 7.02675 10.731631 -9.916316 -12.627642 12.298928 16.07272 16.269709 21.308683 2.7666276 1.7419285 3.5630965 -4.73242 -10.492817 -11.1611805 -11.43848 -2.4108677 -5.958656 14.290759 -13.651712 -9.157706 -0.13313358 22.860615 -14.987466 21.838316 -6.938428 30.620829 0.78107476 -2.9224875 -34.55939 13.570727 8.952172 11.91449 24.653072	5-hydroxybenzimidazolylcob(I)amide is cobamide in which 5-hydroxy-1H-benzimidazole is attached by a glycosyl link from its N-1 to the C-1 of the ribose moiety. It has a role as a cofactor. It is a conjugate acid of a 5-hydroxybenzimidazolylcob(I)amide(1-).
20582837	-2.723332 1.8845401 -1.333805 -3.7594242 -1.6815727 -4.340682 -6.5829496 -1.1199952 -1.3689845 -0.87766796 6.406257 -4.533039 1.7888249 3.6657946 -0.3194789 -0.5333446 2.7262375 -0.9579419 -13.001362 5.0967517 -5.665254 -1.9354948 1.0540353 -7.2163043 -4.2362857 -1.4516969 0.27237928 9.379122 -1.4910282 -4.299445 1.2554293 -2.8381188 3.1330826 8.10283 3.4427762 5.158064 3.8921688 1.345171 0.035305336 -0.32939 -1.7409781 -0.40932566 -2.340294 -6.8293724 -3.5620153 -5.4401035 6.786574 -4.9669056 0.092156276 3.7614326 7.283319 1.9094163 4.861047 2.6752245 1.6983052 2.6314702 0.09109881 -1.0995451 -3.76428 -2.9826505 -1.528473 -2.406227 2.8173814 7.4105797 -1.5060446 1.5094657 4.6448655 2.0247374 -0.3435461 3.382232 -0.043083206 7.020631 -4.7696066 0.116235726 -5.0300255 1.211818 -4.182889 2.9626546 7.3095765 8.201296 0.106195025 -0.3119784 -1.6029745 3.4129803 -0.25006348 -4.4211564 0.42320913 1.5624635 10.205203 0.4892124 -4.170545 -7.0608597 -0.019930616 3.9514995 0.96917707 4.436963 0.7032355 3.0630226 -3.9630833 3.1287618 4.2178173 -0.60683095 -2.6077497 -1.3573359 -1.2453327 0.7904267 -1.7330534 -0.062444095 -0.5685314 5.0511847 -3.017454 -7.614802 -5.3309865 -3.5218806 1.377665 -1.4292783 1.3766094 4.6013913 -0.91778415 3.5407946 2.787964 -5.014368 -1.6071341 -0.8378133 3.1642292 -5.5327845 8.307838 5.0368447 -0.7275135 3.104892 5.313983 -3.7476754 -9.29585 5.4864044 4.7787485 1.7575616 -2.3505695 -0.9018432 5.4346395 2.0997405 -2.9678893 -1.6670654 0.8328532 0.6340667 6.5878034 -12.319069 -4.374325 4.0065484 -7.322846 -0.6649906 2.0009334 -4.153843 -6.6337514 4.8077216 2.9473886 -0.47010422 1.8377805 1.2556915 -0.17570515 -3.333183 -0.9217667 -0.94426924 -3.9853728 -3.2597067 0.79852057 -3.5335102 10.705781 6.1853 -3.5137107 -3.1748555 -2.155778 3.6771076 5.0665483 -2.358918 2.7557838 -6.9026394 6.3037076 1.1621896 -7.7477612 -3.878901 5.0101514 0.59688413 -1.0531206 0.067744315 4.737272 1.3635461 -5.985553 4.1998086 0.18324423 2.489617 7.355377 1.2738512 -0.4207819 -4.353289 0.043204136 -2.1839259 2.227918 -2.5709083 1.4542444 -0.8393866 2.5223622 -3.6529775 3.9845932 2.3337765 -1.0706908 0.28919187 -1.1947498 -0.7821558 4.1915402 -0.18986337 -1.9564059 3.6489456 0.5398444 1.464376 3.4625337 4.140804 -3.8442876 4.84652 0.9515334 2.2526765 4.584782 -6.294028 -5.1082187 -1.786471 -5.2113338 1.049346 2.4377952 -3.603094 0.96910435 1.8482558 3.4572036 9.621596 -0.8644676 -1.529866 0.6246724 1.3167388 0.34960142 1.107051 -1.7629957 1.6525128 1.245513 -1.0108286 2.360854 0.24636374 -0.46138173 0.44114918 3.096326 -0.463911 -5.896775 0.81415707 0.9481011 4.98245 6.511776 -0.23406695 -6.122734 -1.397344 2.6996202 -2.101755 3.2876189 -0.7041614 -0.9993518 1.6991209 -3.560103 0.8260337 -2.2035398 -0.9416914 1.0017139 2.7121236 2.605532 0.15146358 3.4347377 -6.248085 0.8425199 7.745025 11.234429 -5.9795513 1.8258579 7.44641 -1.5999458 -0.7046353 -9.940746 -4.346488 -8.391169 5.758384 3.9472961 1.917915 0.42255127 -2.3141513 2.783384 -0.68490154 5.277647 4.1056333 6.0741324 -7.9450574 1.2944975 -5.154755 -1.8585105 5.904833 1.8294793 2.1887462	(S,S)-fenoxanil is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (S)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (S)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (R,R)-fenoxanil.
6857355	1.042403 13.768803 0.111224025 2.800395 2.9674704 -24.292042 -0.7895055 1.3462374 11.723109 6.2119284 -0.60878265 -7.8475013 -12.808423 9.511644 3.28838 -0.78994817 6.671085 -8.016549 -31.324104 16.11227 -8.636092 -17.7163 -15.053293 -4.86742 -12.856241 6.028825 -0.4087885 7.9162736 1.2167531 -5.2434516 2.605659 0.23897374 4.816164 12.755714 23.021997 -2.916562 -8.049794 12.175613 -0.032339588 -1.7235565 -15.008804 4.980053 -2.4137917 1.4524828 -7.0747185 -0.20445645 -1.9032981 6.6516833 -2.5835302 22.08632 8.069454 -5.289236 10.866434 1.1927595 16.769033 0.55680525 -4.988609 9.500425 -8.013558 -6.5310717 3.9221182 -8.548797 3.8573895 12.195778 -7.796702 -0.44446346 3.810463 7.3486 -1.843777 -6.0831575 0.93140554 8.65957 -14.7932005 4.666908 1.6618205 -6.7486825 -18.824524 15.308318 1.0121301 5.6049876 -11.269052 -8.974525 -5.4695272 5.550926 4.5124245 -4.0224924 11.518655 2.313774 12.436052 -5.946259 -1.638857 -1.5764543 -2.7512672 2.862622 -5.2154913 -5.3922663 10.058752 -0.12345821 2.229727 -3.3788347 14.796138 0.8284934 -16.107595 0.014512993 12.636492 2.5262907 1.5403124 0.71233505 2.154861 6.7196627 -9.764036 5.5407877 4.208644 -0.7501223 20.479202 -12.319214 -2.6111126 4.628589 12.754831 9.792063 10.510675 2.901834 -20.813599 -1.789801 6.14673 -21.701456 21.662136 9.105781 -15.446443 9.170482 3.8533528 3.60987 -13.149143 19.915527 27.967371 3.4322822 9.4469795 -3.41386 15.260545 15.099075 -6.2153335 -0.5304124 3.987342 4.879439 25.42212 -6.017673 -11.128562 23.72934 -17.089651 4.601915 14.102798 6.2184634 -9.363365 1.8858026 -2.8807065 10.131576 25.489729 12.88399 20.417135 -6.1538453 -19.151953 -0.22418177 -13.255263 0.6907396 5.430194 -5.3171244 34.59896 8.069489 -11.608284 -3.1472156 9.176441 12.277784 10.713352 -5.284123 -1.8575795 0.7750741 14.208781 11.915867 -1.6150011 -2.053508 -13.639981 2.8410857 -10.864633 -3.7555892 5.634157 -2.9086792 7.316125 -13.74817 6.510126 -2.5008109 7.7924056 7.100954 3.5180786 5.7233553 -1.9688079 11.068547 1.2603691 0.93304557 0.5139062 1.7351115 -0.8549684 -4.9835563 9.504541 13.518595 10.057281 0.61203617 -3.7019281 1.8560083 0.69889593 11.359505 2.7721462 -1.2314423 -9.535721 -3.7008972 -5.4364486 10.614162 -0.7590031 1.2552528 5.3322196 -7.257702 -4.3112617 -6.581947 1.3847274 12.469245 -6.0632205 -15.149005 -14.81717 -1.2247907 4.460984 5.351352 -0.021317884 4.6369567 2.8775504 5.020414 -3.6511557 3.7935941 15.705498 -1.5363853 -12.552124 -6.529322 -4.543362 -2.9682167 -0.66120225 0.41519934 9.088575 0.35552788 -0.83507395 -8.573906 -0.35789165 -3.8225348 3.688366 2.3239143 -7.3842897 8.910575 8.288531 12.116328 -1.065986 -22.178963 -4.6609564 5.67166 -9.161745 -5.3921328 1.9390016 -2.7814965 5.9705725 -7.0486875 10.717036 6.079229 10.000796 -1.1289493 -0.5916259 3.391357 1.8651159 -5.1989193 18.408535 14.639475 -1.3550802 -12.1415825 6.5747213 7.4024034 5.5316615 -9.888605 1.815312 -0.29385796 9.52232 -14.558181 -5.761357 -4.1060905 10.436705 1.1550051 3.9590979 -11.634885 19.395735 -1.6311166 4.4037623 -17.360352 -2.074866 -2.90745 6.902496 4.643494	Kanamycin A 3'-phosphate is an aminoglycoside phosphate. It derives from a kanamycin A. It is a conjugate base of a kanamycin A 3'-phosphate(2+).
441594	-1.6161427 3.3786302 -3.7648926 0.64497954 -1.2272409 -6.9613066 -7.049012 1.5126023 3.0532618 2.2571108 2.6764693 -6.7756014 -2.5119834 12.900483 3.4906352 0.19543993 6.628529 1.146467 -8.922697 6.4061913 -2.9195335 -5.72631 -7.844365 -2.8154774 -2.728884 0.77832675 -1.6396531 9.423474 0.80513155 -2.3384771 3.9735973 -4.0596285 3.8546386 4.243613 5.180987 0.67059 1.4285846 3.657743 -2.517442 -3.3472857 -5.4518166 2.5499876 3.9192946 -1.6667933 2.3056145 -6.6933393 5.733601 -5.3882217 0.8254285 4.469526 6.2467794 -4.4274135 5.5548234 1.5873592 1.0706915 2.3914106 -6.1279664 0.06725808 -3.3392332 -0.16425994 1.9365768 -3.4999814 -5.7445517 5.9170604 -1.0032485 -1.4475896 2.6961236 5.038695 -0.25300533 0.2569469 0.31690565 -0.65450084 0.32800555 -0.53513896 2.4964418 -3.5253124 -6.684873 12.568231 7.885068 5.4991965 -1.4922005 -2.7321892 2.2954016 3.863063 1.6741679 -4.5020447 3.4277213 -5.3086195 12.073653 -5.8025923 -1.0556918 -2.30622 -2.0937924 -1.2420253 -4.719379 1.4809948 0.027751625 1.3809046 -2.8366678 -2.0875046 1.4222194 -7.745972 -9.4308 -1.4951282 6.853641 3.0431733 -0.3318457 -3.9951482 -0.37820855 2.4493096 -2.217942 0.44841415 0.7435713 -1.3212417 10.319676 -5.930894 -2.049157 0.8506311 7.5006857 5.735081 3.016874 0.66013896 -3.792193 -0.13737175 8.184668 -10.386323 9.347812 6.51534 -4.107788 4.7946057 2.3013623 3.1245594 -9.253958 2.9852417 13.364546 5.951876 2.8752902 -0.6793902 3.6489353 8.345354 -1.9868088 -0.7078136 0.84708256 4.210322 5.203409 -2.811787 -2.8423433 2.350966 -7.2657704 -0.3032353 4.470568 -2.5930276 -10.692171 1.9168046 -0.1124609 -0.68713677 7.946031 0.2510919 2.0602677 -5.2297583 -6.6994653 0.84922713 -4.9202523 -2.471902 1.2432722 -3.3587542 10.387613 3.76839 -4.9172435 -5.5962677 -0.740939 2.6874843 7.0597696 -0.6768981 -1.7856147 -0.92027956 1.0952469 6.072509 -1.5828263 5.925513 0.32871816 1.5597016 -8.412562 -3.8345969 3.208259 -2.8809826 -2.443312 1.7895788 1.8793204 1.9431648 5.0756617 -1.713058 1.0948012 2.0236573 -3.1142223 0.07531404 4.0979686 -1.9238542 0.996565 3.7784538 4.8182673 -5.3345084 1.7969258 4.4135528 3.8212516 2.2369537 0.6196037 -3.9292178 2.123365 3.2107208 2.1494076 1.3769279 0.76813203 -3.3756385 1.4476272 4.41759 1.8136148 -1.55331 -4.1637807 -2.3574317 4.3948817 -9.030447 -4.807 -1.7482035 -3.2075067 -5.540973 0.38522696 -3.5334892 1.3873668 -2.222984 3.7260427 2.1623962 7.272259 -0.4939955 0.6847622 1.5089684 -0.122015685 2.3909605 -2.72609 -3.4417052 -3.4977279 -10.9372225 -9.807177 1.8997083 1.1112621 -3.1910253 3.6272476 1.6636295 -5.930199 -4.841413 6.113901 7.7468295 2.9057467 2.933783 -2.1957767 1.6143531 5.595054 -6.007029 -1.187209 -4.1987715 -3.5974832 -4.057383 -3.4002154 1.1183908 -9.351871 -2.7745411 -1.3864567 0.6155863 2.7832131 4.981298 1.0212568 -4.2148275 -0.21728824 8.345674 9.9773855 -3.598562 1.6144537 2.4207914 -3.4474263 -2.409434 -12.911431 -2.8604288 -4.1833253 7.3742695 4.6303577 -6.986813 -4.0474114 -1.5430107 6.939883 1.2467198 -0.2612696 -1.7468368 10.489232 -1.4370968 1.9678807 -9.2014885 2.8496327 -4.6057057 0.33963954 7.1541786	Hippeastrine is an indole alkaloid isolated from the Amaryllidaceae family and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a metabolite. It is an indole alkaloid, a delta-lactone, a secondary alcohol and an organic heteropentacyclic compound.
50908725	-5.379041 3.1906564 -2.7136235 -2.1377032 -2.0959728 -11.201221 -9.556791 -0.23901653 -1.0940069 2.616531 9.7097845 -10.175385 0.53764194 11.958823 5.090138 -0.08322822 4.4222503 1.5025836 -14.875496 7.847043 -1.6807334 -6.5102005 -2.6120048 -6.9903803 -2.7727458 -2.342982 -3.3520546 14.6447115 -0.1323272 -4.2111616 5.639508 -6.489724 4.804938 5.8403974 2.8972676 5.317141 0.0013266355 4.749715 -0.82564133 -2.6167533 -5.377634 6.616578 1.0351646 -6.07535 1.8019996 -10.068522 9.113808 -6.4768686 0.10142012 7.3381467 10.597463 -3.8232975 6.1873736 4.428094 0.9506526 0.9071566 -5.835968 -3.1586876 -4.8013477 -1.1295931 -2.2624614 -4.215436 -4.8380957 7.9503336 -1.1668785 -1.2505926 5.6517277 0.86676675 2.9236205 2.0543168 0.600615 1.582154 -1.4457484 2.7536044 -1.4666523 -2.9934838 -12.095587 14.310377 8.880404 8.021803 -2.2296762 -5.6465883 1.5875776 2.1335468 1.6146672 -5.464952 0.77824306 -6.0206394 16.102345 -4.205557 -3.5967112 -5.6299863 -0.36518705 1.234069 -2.8991075 2.4512448 3.074904 -0.16148217 -3.600089 -3.0750372 1.3322304 -9.12766 -10.305408 -6.6637774 5.9732566 4.520676 -1.916577 -9.503296 2.1321034 5.315268 -3.706018 -4.083842 -6.0005946 -0.6190244 12.078279 -3.9188495 0.77686685 3.2282805 4.5503883 5.1204114 3.008403 0.23300722 -3.3089895 -1.3942082 9.894701 -14.409723 10.900005 10.714336 -4.3589964 4.1851907 4.1046762 2.8936949 -12.648157 4.3272123 12.131562 6.56532 0.7631598 -1.6979673 5.687187 8.735452 -3.195945 -1.8443481 -2.7233741 4.448206 9.815661 -10.267213 -0.7597634 1.7282298 -8.215266 -0.22083111 5.542997 -2.9202414 -14.554345 3.264547 0.86499894 2.6556008 8.961483 -1.3703191 3.7972925 -9.265209 -8.9888115 -0.51337165 -2.5696 -5.4466286 7.271418 -5.0254145 14.132985 8.54811 -6.969204 -5.6578813 1.8902426 4.229071 7.7862043 0.38419873 -0.0013253242 -3.4703324 6.5133615 6.7056065 -6.9973207 0.5037497 3.078672 1.0696188 -11.043745 -2.877197 4.396762 0.18230101 -6.590042 3.3198974 2.2349532 2.669333 5.7840037 -2.005497 2.694815 0.02133283 -4.7993665 -1.6352196 8.282013 -0.8217733 0.82639635 0.7396466 0.06445442 -5.5906825 2.9968057 7.9024897 3.6552987 0.70244664 0.32702145 -1.0079963 5.0936313 4.904358 -0.28125826 1.8954053 1.6482329 -4.4758506 4.864647 4.9903116 -1.1500618 2.5258217 -1.802988 -1.3985094 6.594923 -7.909417 -10.404642 -1.6990917 -8.299315 -2.3196528 5.7406545 -0.6977863 -0.91572666 -2.1736572 5.1098976 9.9383955 2.3196225 -2.9322343 0.31148046 3.175145 -2.6966004 2.6972177 -4.2751923 -3.0886834 -0.6311555 -6.6289124 -6.533772 0.7634846 0.730367 -4.597656 5.0963745 1.8190122 -8.357764 -0.69356966 4.1391063 7.7285147 5.499357 2.2432847 -6.4579215 0.9325093 3.716715 -5.9222765 -0.22671668 -5.791118 -3.2145846 -7.0574236 -4.102008 3.4345107 -8.5779915 -0.9063256 -5.34678 2.3834274 2.2547538 4.981159 1.2381765 -7.542851 1.2581611 9.400441 14.046047 -5.750115 2.5357425 4.536812 -0.6581839 -0.22146034 -15.318054 -5.977502 -7.544418 10.801934 6.4409995 -5.2048573 2.4432452 -2.1986084 8.163458 -0.90336245 3.2776535 1.0924013 11.309657 -5.7242336 3.4367898 -10.577587 -0.27579308 -4.328485 1.467606 9.932287	(-)-sanguinolignan C is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles.
90658944	2.87342 9.101891 -1.5551975 -17.795988 -5.10755 -6.4126587 -7.5622687 10.1225605 -6.3612757 15.578656 17.850147 -9.626443 11.42166 6.121272 6.896177 -13.716158 5.809697 2.9725733 -24.90676 -10.677412 -1.8070225 -10.559277 -9.74333 -19.865278 -9.630102 -1.0746031 4.4505477 32.372295 -10.923263 -12.870872 -2.9586096 -2.4058607 2.2576182 4.458489 20.427444 9.390387 -0.6019523 13.288904 0.14043674 -2.0719078 8.220684 -8.35296 -2.0699546 -17.015152 -17.065323 6.1259317 2.3827038 3.3036804 -3.2571976 10.508281 17.981554 -7.907707 17.545835 16.51966 12.757911 -8.674659 -5.336536 -6.262178 -5.6442122 -13.932253 9.1075115 -13.083642 4.348145 23.284294 -7.5806465 7.5441113 7.1552215 -10.219562 18.22356 0.32816216 8.66274 9.899425 -21.880665 5.84296 -7.668614 4.1262927 -15.416116 7.9866934 8.027854 -6.925909 -13.649492 -0.9465775 -5.5941453 6.9126177 2.832354 -0.7574724 6.4979477 -0.5254489 17.494621 -3.7490048 -3.160524 6.1357474 17.922188 1.487356 -3.692668 0.11133611 13.306753 -1.3850834 10.306537 -2.0303013 9.395403 0.73277295 -14.105277 -9.831733 -11.624487 6.9392314 0.39181384 -6.387841 10.89088 12.683071 -9.820254 2.2960627 -23.780619 -2.5301843 -1.7306352 -6.1417584 -10.274088 5.125103 11.915463 22.558537 20.901516 2.6158583 10.904262 6.9411354 5.5868635 -34.65096 21.624863 21.209053 -2.012034 18.73409 13.745559 -4.537878 -18.927824 14.578465 19.102903 -3.2176452 -1.234079 7.6965466 38.04577 17.240688 -14.12582 -0.55959034 -3.0207849 14.312395 15.535527 -45.441902 -2.9726222 12.611019 -28.56782 5.0785003 -8.013809 2.4503434 -29.17634 10.664273 7.843371 -1.3779489 13.881705 27.403912 33.455242 -12.5460615 -29.039724 6.5460577 -8.210152 -18.868195 8.049126 -3.5030403 5.8094993 19.094242 -17.572824 8.83058 12.500615 22.278172 -2.4879034 4.226175 -12.0193205 -8.823866 27.471956 17.330542 -10.935313 -15.154135 0.6713106 1.9742167 -15.563858 -2.5318346 16.326788 6.6937375 -7.2582793 1.7802188 2.2735147 4.4785304 2.7137933 28.748852 6.923153 -7.095702 0.74436957 2.6224713 12.164287 2.4437928 3.5845966 9.741109 -6.826746 0.81809646 9.681022 12.430642 0.38694534 -3.4749322 4.5313463 -7.7233944 4.3238597 3.9034598 -14.563956 4.1335173 0.0481371 -18.743906 4.5341887 -2.830035 5.243473 -0.6311688 20.176125 -2.6805334 -0.33578417 18.447033 -14.062875 9.68323 -26.849377 10.179182 -8.650671 4.665553 -2.3123116 6.2832375 2.3620403 7.3463426 -9.550248 -13.7878065 8.36947 1.9879574 12.020125 -10.06233 -10.476731 -13.787148 0.6763272 9.056996 2.3106039 -10.685932 -0.0778009 6.8181643 -0.8048229 0.11873133 -7.149542 17.811277 5.545012 -1.1095681 3.8208034 0.75136626 3.8291233 -6.375191 9.567853 -17.116003 -4.9932785 -4.7533712 -1.5939168 -19.360102 -5.983853 -2.2111351 6.109679 11.707121 6.5579643 7.421271 10.41088 -6.151412 -10.1760435 -3.6072016 10.080232 4.6432424 6.709095 17.65673 -1.2983063 -3.15295 9.689874 1.7292398 -17.027044 14.708534 -16.359976 -4.9328303 16.227018 -3.0954883 -1.6429054 -5.001761 20.576756 13.632171 18.067219 7.685471 13.029795 2.6401322 2.8806005 -13.979955 0.35064206 8.881907 5.936052 6.403847	2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phosphoethanolamine zwitterion is a zwitterion obtained by transfer of a proton from the phosphate to the amino group of a glycerophosphoethanolamine. Positions 1 and 2 of sn-glycero-3-phospho-ethanolamine are substituted by geranylgeranyl groups. It is a tautomer of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phosphoethanolamine.
18706033	-0.6025949 0.8248165 -0.041721612 -0.012979746 -0.63209176 -0.6900729 -0.19885077 1.1584036 -1.0496306 1.7213147 2.2711296 -0.7271179 0.48009592 0.017966434 0.060113415 -0.8787923 0.22094193 0.3346243 -1.690249 0.21342672 -1.3601522 -0.6320721 -1.4079089 -0.58985424 -0.9401583 0.80618817 0.20183331 1.3388857 -0.12204975 -1.0931842 -0.45363647 -1.5157123 -0.27432305 1.0709198 2.2134368 1.3347559 0.31938195 0.8952935 0.86978596 0.23693646 -0.13327678 -2.3467805 -0.2651585 -0.33062682 -1.1471186 1.315885 1.3952862 -0.061016828 -0.77800584 1.0107744 1.6760416 -0.34992674 1.5957956 0.21117066 0.4014566 -0.26167744 -0.5793291 -0.72163874 -0.5251226 0.09792932 0.050990313 -0.03733504 0.4083364 0.9604492 -0.9046845 0.9623817 0.18309814 0.0619678 1.1419761 -1.3654425 0.26592475 0.90180457 -0.3553112 0.032746196 -0.53483415 0.36806765 -0.9568459 0.7300941 0.078960314 1.5414838 -1.066717 -1.0027575 0.61575484 1.0774043 -0.026033059 -0.70747906 0.6868756 -0.016253658 0.32155654 0.22059855 0.01751583 1.0295849 0.51398975 -0.20088963 -1.0599418 -0.43210945 0.083047375 -0.39768296 0.12316619 -0.95086336 0.5336317 0.38247424 -0.5343045 -0.6486749 -0.4349554 -0.0832421 0.47204417 -0.3723054 0.6299886 0.0062189437 -1.3424066 -0.8553789 -1.2969944 0.13486145 0.39402968 0.24004696 0.09570017 0.22533916 0.63485956 0.71195805 1.177987 0.3935121 -0.657794 -0.6267479 0.12549418 -2.0271227 1.3929604 0.877989 -0.27274016 0.030088007 1.2717736 -0.15651195 -0.7783451 0.20733558 0.07308495 -0.10502757 1.05807 -0.57249135 2.1188743 0.6474519 -0.01802361 0.20866653 0.6892392 1.6824055 1.0155941 -0.58640033 0.01117292 1.7780471 -1.0953618 0.02208674 0.8942126 0.4142679 -2.011109 -0.70832324 0.2979425 0.30872294 1.302897 0.41109836 1.1873972 -0.41556618 -1.2346876 1.40376 -0.07226059 -0.3797159 0.9504941 -1.1015862 0.3407446 1.0725939 -1.5851458 0.93265325 0.25749204 1.328167 -0.17350674 -0.3669236 0.19408242 -0.48715746 1.2491362 -0.11220804 -0.24707945 -1.4976537 0.5321726 0.017659016 -0.46428946 -0.052246142 0.37541085 -0.40417725 -0.8054757 0.08239348 0.6578094 0.28914618 1.0906864 2.2621093 0.095955566 0.14325769 -0.7984403 0.87660444 0.39166236 0.5965288 1.1436386 0.87695223 -1.3271453 -0.26890478 1.0042622 0.5519454 0.04558605 0.26440653 0.13642316 0.4515618 0.34729162 0.61828315 -0.48216358 0.6832961 0.9628588 -1.3784144 0.037141927 -1.2226858 0.031170063 0.07429154 0.7513473 -0.11714143 0.003126219 0.98760664 -0.29319173 0.7399731 -0.7238896 0.4292631 -0.84627366 -0.47890753 -1.2964046 0.75507784 -0.49437025 0.35953104 -0.12444644 0.16361812 0.64577144 -0.4311596 0.6553532 -0.62880075 0.10000159 0.49821952 -0.18305069 -0.042454213 0.18844315 -0.34735134 -0.2344201 -0.32714194 -1.1880745 0.89145225 -1.5004104 1.27365 0.8017361 0.0041637532 0.9289344 1.1217675 0.8728876 -0.70252067 0.69450617 -1.9425886 0.42198238 0.15955034 0.48152068 -0.025525553 -0.4477773 -1.3011806 -0.114741 0.2902123 1.2793615 -0.21401903 1.9316733 0.7011888 -1.2021852 0.26144373 -0.12504876 0.08319943 0.6998548 -0.42332804 0.7548441 0.19860658 0.13787198 -0.70875967 -1.0193458 -0.27813488 -1.6548879 0.3190163 1.8577085 -0.5443373 -0.5669384 0.19345815 1.2338524 1.2959267 0.5759764 -0.35697737 0.5044759 -0.48632237 -0.01854521 -0.325745 -0.21408775 -0.25210544 0.625528 -0.16144726	Ammonioacetaldehyde is an organic cation that is the conjugate acid of aminoacetaldehyde, arising from protonation of the amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 2-aminoacetaldehyde.
4389663	1.5992472 2.9499726 -4.1423826 -1.7235225 -0.5076698 -0.43405208 -5.0780325 1.5033344 -1.8720515 3.2282293 4.3959975 -5.617086 2.301836 5.4966393 1.5614278 -1.7637144 3.4460526 -0.75945985 -6.935523 1.9107944 0.0010212809 -0.47899526 -0.27878892 -1.6037127 0.27945513 -0.57254964 -0.6919082 3.6444697 -2.7261257 -5.2632313 -0.50782806 1.355551 0.8543499 3.6842973 -0.35609806 2.4400718 -0.30007976 2.269996 0.23418859 -0.3932858 -0.33054477 2.3201172 1.4260359 -2.8126001 -1.4698303 -1.004811 4.2223725 -2.757165 -1.0916233 1.3200574 3.3389492 -0.83104986 0.67247504 2.653999 -0.22487366 -0.4462955 -2.2046022 -2.8780837 -1.6691515 0.12408531 0.9063692 -0.5874376 -0.38768047 0.35648727 -2.0134795 1.2514523 -0.040194716 1.7001703 -0.686872 1.6536307 1.9262561 0.48932883 -2.0753064 -0.55149215 -1.4685922 -1.0612161 -2.7120054 0.6335175 5.575059 4.8470926 1.4983537 -2.3116612 0.20859677 3.5928361 -2.6513715 -0.8221008 1.212654 -0.2512876 3.510413 -1.9965787 -1.2499048 -1.3947452 -1.5148363 0.96827835 0.5087952 1.7284665 2.2153678 -0.33983833 -2.2121174 1.6062167 -2.2275352 -2.9682546 -3.3338 0.38080484 2.3048575 0.4412542 0.8859788 -4.3481774 0.92791903 1.8260484 -3.5658891 1.0172423 -1.6720717 -2.2644653 2.5618265 -1.0546443 2.543401 0.27830708 -0.7727416 2.6547697 1.2520077 -1.343435 -1.4175478 -2.841304 3.855375 -2.7971504 2.8922443 1.8662945 1.3360562 2.9813156 2.3251865 -0.27698678 -2.8863654 0.17715831 1.1257061 -0.7205963 0.3729121 -1.6690701 1.6425893 3.7483218 -1.3011574 -1.083792 -0.5387256 0.13466099 5.4895186 -3.4600446 -2.4112256 2.3861468 -3.9834526 -0.27105236 2.5524104 -2.6898508 -4.5933385 0.27513805 0.374404 -0.421562 0.3666579 2.0188174 -0.48969856 -2.1329632 -0.15944284 -0.6946414 -3.6489017 -0.007502824 3.226036 -1.4496799 3.1637764 3.0625098 -1.323834 -2.0857513 -0.18351169 0.09486677 3.5768657 -1.1210328 1.2900308 -1.8085771 4.4683886 1.7589242 -2.4760442 -0.18309599 3.1245427 1.7047826 -1.1430115 -1.3563408 1.2719802 1.6869777 -4.1708317 1.4432265 -0.4203613 0.6912924 4.4832697 -0.06433837 -0.5931893 -1.6736977 -3.3672385 -1.2543406 -0.6066635 -0.9735631 0.8293267 -1.4300704 -0.41221014 -4.6309943 0.39851215 1.1075982 0.615498 0.6285299 -0.29913425 -2.1430595 4.491545 1.6522057 -2.417224 5.3878064 1.4526676 1.8318506 2.0470567 0.9399474 -0.9203656 3.652369 0.45663002 -2.094735 0.22901103 -4.4958844 -3.3654683 -1.7355602 -3.6773112 0.47808 4.733544 -2.802938 0.26801053 -2.0316353 1.708012 6.283435 -0.10568642 -1.796296 -2.0761611 1.3193 -2.3849967 0.60643023 0.9760239 -1.1459595 1.9418187 -4.001044 -0.96212316 0.445979 -2.6632297 -2.3937504 3.4394286 0.048657972 -1.8893858 2.905461 -1.0967389 3.3431125 2.870843 -0.3485816 -1.7312453 1.1942548 1.2122017 -1.3599877 0.59565276 -4.059005 0.79421717 -0.5082979 -3.3354292 1.4648765 -4.083182 -0.45355386 -0.87089276 0.665278 -1.4018611 1.7942463 0.10361941 -0.6898179 0.38060018 4.6812005 3.6025162 -4.765671 2.2448728 4.9768534 1.5157784 -0.18024388 -4.1566334 -4.903013 -2.9437995 2.8619802 2.7107513 -1.697635 1.9131259 0.34495574 2.1744068 0.98945796 0.43753713 0.63326824 4.124061 -2.0228918 0.47393298 -2.8186905 0.36967623 2.5283258 -0.28249195 1.8183188	3,4-dimethylphenyl isocyanate is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 3 and 4. It has a role as a hapten.
90454	2.4471598 8.3595495 -2.0527031 -3.093318 -1.3975444 -5.3879766 -11.144136 2.3126328 -4.38145 4.744619 5.205843 -4.2405396 -0.58349776 9.634787 2.1384726 1.6340613 6.1427546 1.3707148 -8.5295315 6.331183 -6.6526546 -0.012911141 -4.641949 -6.344905 -4.701167 -1.066168 -0.51688516 9.823892 -1.9262557 -2.4107766 0.7714302 -0.28061044 0.8569423 4.1857104 5.2626863 0.99863386 2.987209 3.5458052 -2.2748356 -1.7443421 -4.0690713 1.2382177 4.8318334 0.38490832 -1.1666399 -3.5497262 5.4493213 -3.6071749 -0.7886943 2.1468818 6.367716 -2.1950157 4.013422 0.39552432 -1.7363598 0.18311901 -1.7062291 0.26028037 -4.773145 -0.77360564 1.0704174 -1.7177938 -1.5296863 7.763111 -1.1056195 -0.51216376 -1.8191689 -0.19777161 0.98866004 -0.5606508 -1.8584058 4.6031833 -1.7238712 0.15320596 -0.25562626 0.017234597 -4.1871552 9.111022 5.9859877 6.4752803 -1.5092244 -2.5496125 3.5523667 4.2826734 -0.97082496 -4.974185 3.5512743 -3.7643404 9.843224 -4.496811 -1.471018 -4.93205 -1.1992338 1.0638154 -1.944927 3.3709636 -4.484101 -0.75013554 -4.94552 -0.9429537 -0.35145763 -4.6290317 -6.225711 -3.3700829 5.268981 1.9374051 -1.7142391 -3.6451185 -1.8311039 3.9522405 -1.5716943 -4.944659 -2.055994 -1.6464219 8.30398 -7.0795784 -0.48000407 3.3785784 5.925 4.0791106 0.91808975 -0.21924831 -6.2558446 0.5331634 8.126626 -7.5526214 6.986516 5.077962 -1.1334583 1.5286258 3.1413999 0.17709282 -10.248289 2.93604 8.374828 1.4424251 0.51973104 -2.9484496 1.7722284 4.4515657 -1.5677943 -0.63353664 1.4808786 4.7905936 6.494593 -3.5933554 -2.5957801 5.276575 -6.832489 3.0417721 4.661699 -1.8306615 -9.805327 1.6124537 1.0011044 -1.6307594 2.7822309 3.4529219 3.7477832 -6.2515507 -3.6235325 -0.56062055 -6.0971084 -3.4845424 -1.2387824 -3.853721 10.15583 3.372089 -1.5710771 -2.7377286 -3.9448268 -1.7493777 5.0405774 -3.0256596 2.1539755 -2.1621346 1.6331595 1.3406534 -3.0538025 2.1413555 4.7623262 0.7170594 -3.170687 -0.21897458 6.5696054 -2.2186232 -4.706694 0.021140188 -1.1927407 1.5391546 9.997543 -0.7015039 -0.6236896 -3.9670475 -3.1192827 1.3895613 2.5408983 -1.6602312 0.93057305 1.7780166 6.1291437 -3.823691 2.8000062 1.8503525 2.6967783 3.3204613 0.9490766 -3.3576283 5.0532103 4.286934 2.454678 4.5911074 1.0943869 3.0711899 3.9952562 2.7889667 0.55368245 -1.6147326 -3.3035767 -2.4390724 4.840829 -9.133622 -3.0047889 -4.229567 -7.113016 -0.9994365 1.5860195 -3.4850194 0.03393726 -0.40139553 -0.20494236 3.3901534 5.5852346 -1.4642441 1.2103195 1.0983992 -0.21223518 1.8819376 0.4611869 -2.641131 -0.46633434 -7.362278 -2.827132 -0.64650536 -1.1257805 -1.0212882 0.83922464 1.3096954 -5.4021173 0.3203209 4.691532 4.836623 5.4981956 -0.43318462 -1.8775913 2.037198 4.9296684 -6.9374795 -1.4281312 -4.1244655 -3.0880368 0.3872173 -6.602199 1.0508648 -8.344632 -1.2228673 -1.9303529 -1.5122452 3.2661378 4.96044 -0.3489162 -2.028492 -1.1754718 4.554725 11.299133 -4.5356913 2.1518834 1.2394304 -3.2056499 -3.7616022 -7.729944 -5.958288 -4.867395 5.2901235 1.534237 -4.956734 -1.5728536 -2.7261689 3.5860157 -0.89757466 0.4853238 0.31432533 9.929825 -3.4802866 0.86469144 -5.51418 0.5284682 -0.55861366 -0.8068534 3.9560642	Cinchonine is cinchonan in which a hydrogen at position 9 is substituted by hydroxy (S configuration). It occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. It has a role as a metabolite. It is a cinchona alkaloid and an (8xi)-cinchonan-9-ol. It derives from a hydride of a cinchonan.
49859619	5.1755404 8.223123 3.1389096 -7.2814493 2.0120358 -7.6010523 -3.2227795 8.19125 -3.734514 4.492072 8.106081 -8.255622 0.03742641 -3.4312088 -2.1588702 -5.423199 -1.726163 5.756291 -11.132473 0.22445223 -8.181367 -5.4290953 -1.7436726 -12.811496 -5.1941648 7.201873 0.19116682 8.204574 -7.288629 -6.6140647 0.1392944 -5.6376605 -2.0594432 6.3912354 8.218173 6.5201073 -4.1487393 15.32446 -2.988082 6.681995 -4.8989835 -7.386617 -1.7212759 -4.499179 -10.690307 1.0233598 -1.0553627 3.2960176 -1.7522376 5.730518 10.615753 3.306765 7.0939264 6.2160454 7.1944304 -7.8438168 2.2336924 -2.0382366 -2.123617 -4.1152105 -0.6979343 -12.282163 2.4023643 13.348176 6.89265 0.9608007 0.96908176 -2.6171937 5.409816 -1.3158412 -0.34367442 -0.29290766 -6.767988 6.3106885 -2.952086 0.7099672 -4.023274 6.3800826 1.924568 2.509074 -6.973999 -3.782852 0.019308634 5.3073993 1.7382089 -0.8907797 6.849595 6.169306 13.983825 -5.781949 1.8169427 6.217577 5.5803027 -2.0985312 -0.89963233 0.43978462 5.3202467 -1.3297124 7.1925955 7.46798 7.6222305 5.534002 -6.0341425 -1.8286945 -10.844106 3.221008 1.5886611 0.25390202 4.4400907 10.451347 -5.8859534 3.4898622 -8.520803 -0.88364255 4.2909746 0.8822624 -2.6862342 2.1069715 7.397575 8.37635 13.777308 3.195481 -11.747589 -0.97549754 4.712156 -15.687189 9.202742 12.720119 2.2273948 8.076201 12.055776 -6.1453953 -5.600671 5.8720007 9.414704 -1.6635854 6.55841 3.188382 15.366821 0.25930783 -6.5732446 0.31733307 -1.4050163 5.8976297 13.852415 -17.075405 -3.6527297 13.859243 -8.883892 2.4485216 5.3535995 1.3605549 -9.063512 1.1017419 -4.9737697 5.184507 8.340911 13.424887 16.42143 -1.1400036 -11.338577 3.042934 -7.839645 -8.315001 8.708705 -0.78977156 8.759399 8.920816 -8.214405 7.9372616 6.5340123 11.048463 -0.29454482 -0.6139124 -3.4320467 -1.6737765 16.311138 6.59804 -9.126648 -13.89263 0.504114 2.106189 -6.363649 0.7783219 6.758817 4.1450014 -0.9347342 1.2406675 6.168309 9.048291 2.3320353 15.3675585 -2.361751 0.017655075 -2.287213 0.6196887 2.4406896 6.9515963 2.3634481 1.2501621 -10.17887 -2.2250726 5.1116085 6.349106 2.986507 -6.3550787 0.8289079 1.3998059 1.7836425 3.7004702 -4.2711263 -1.9776919 4.577132 -8.855972 -1.548949 -0.75113255 -6.6769137 -0.8954799 12.43546 -2.9654372 -4.5354576 4.923762 -5.8495827 6.0966926 -19.489742 -0.13342154 -4.7628374 1.0476451 -7.242962 6.6436834 0.0674454 4.500062 -5.585648 -5.6038074 1.6046454 -0.21492971 14.053906 -1.1093689 -4.7436466 0.10160257 0.7686087 -2.586078 3.990389 -4.6675763 7.0617347 3.3637924 1.8203567 -1.5653416 -2.1240144 7.506267 6.506271 -0.8822426 -0.66198534 0.91594493 1.1280857 -2.633562 5.7507877 -9.904708 -6.5567617 -3.8184085 2.8961406 -5.7240334 0.9595633 -5.668112 7.5209055 -1.3844705 -0.5270871 -7.1332326 8.19748 -4.783238 -4.400496 -2.1133523 3.3307323 0.5260577 4.4190392 13.351388 -3.816413 -8.7866745 7.6379538 -2.3552403 -2.9021385 -3.3276303 -5.25881 -2.7295017 10.472102 2.1552083 2.67536 -2.2978468 6.409547 4.8713374 10.637253 2.9173255 7.8617887 -1.862023 4.847849 -8.167737 3.097566 0.6598347 5.6860666 7.251918	1-stearoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-stearoyl-sn-glycero-3-phosphate.
9841438	5.886536 10.718169 0.7648813 -7.7834187 -2.3707914 -8.973026 -7.1146173 5.1884847 -9.286402 5.8162613 10.338013 -9.007969 3.7685823 3.8992622 2.098941 -5.911607 4.6418138 3.2055619 -16.216518 5.081593 -5.306091 -7.527202 -2.335473 -9.890451 -6.7762866 4.150337 7.1558504 10.539556 -6.426983 -8.654044 -0.36105415 -3.4524543 -3.5586975 6.686024 13.027255 8.26249 -0.23567356 5.3395724 -0.8912349 4.4490023 -0.26957765 -4.613577 -0.17159782 -0.10676724 -7.76918 4.8862944 -1.6472595 2.2709813 -2.7667832 2.4476547 6.91716 5.696674 3.3985407 5.408924 0.52799046 -3.2603247 -1.0874901 1.8448354 2.470278 -5.7504945 0.7012997 -8.560824 1.4047494 9.262244 1.9204307 1.0404038 3.8964148 -0.59619945 3.4962234 -6.7188416 7.092306 0.652272 -7.2917476 1.6108359 -3.4797761 1.6757996 -6.384098 6.787091 2.4831662 5.543132 -5.506924 -0.08275248 1.6002619 10.026468 1.8146296 -4.031725 -2.5637224 -0.3414273 10.917937 -3.1483629 3.6412036 1.5157484 5.461534 -0.8584875 0.13743852 3.7844505 -1.9640611 -0.23407084 -2.1893437 3.0392203 5.5037217 0.73347235 -6.57344 -4.226638 -3.4078193 5.1671095 -4.5723314 4.565958 2.409572 4.741056 -5.2130036 -1.5442554 -10.193468 -5.0977907 -0.2847517 -1.6762567 -7.306239 7.9603934 5.575267 10.452588 10.830916 0.8715948 0.96519613 2.4832253 5.9463987 -13.426607 8.991551 10.620031 -4.6627407 4.8764796 8.929538 -2.026585 -5.08198 3.0686445 8.273445 -7.0140247 0.45238346 0.4326113 13.949559 1.924057 -2.6660488 0.7758661 3.4803689 6.0564566 9.15579 -14.664608 -4.727446 6.568352 -5.4144335 -1.4512099 -1.6405826 -2.4484496 -9.803458 4.93372 1.6643667 -2.6467874 0.61092323 9.495835 12.861109 -0.9941442 -9.977226 7.20584 0.57696533 -5.606442 8.001683 0.49612328 6.3344426 8.475431 -2.280766 4.620042 -1.4269447 12.7477665 -1.4644041 1.9358844 -5.092806 3.6638744 13.788758 5.686736 -6.4643292 -8.299132 2.7916763 0.34014237 -10.83966 -0.08956313 5.947599 4.4695697 -5.374472 -1.7317803 3.3073883 6.530048 4.6371613 11.82165 1.336912 -4.7599845 4.982832 5.733158 7.213567 2.5284348 5.84124 1.0652399 2.200746 2.9917243 1.068147 -0.07216242 2.85046 -4.2487187 0.96011156 -5.3163686 5.690561 -1.9196177 1.1737148 2.6766324 6.1304393 -5.7359295 3.7218692 -2.360214 -0.6815754 -5.2267475 6.7693596 -3.8908315 -2.4435139 7.6028266 -3.6953397 4.0459175 -13.196679 3.4302783 -7.5774784 1.7066269 -3.682255 7.2111607 2.6481056 2.833405 0.513887 -3.2851264 4.219151 -5.168406 3.850504 -3.8555727 -6.795113 -9.21442 -4.617663 -2.3641007 1.6800747 -5.376557 3.4085467 6.3388057 -4.3725257 -1.197112 -4.845256 6.800236 7.356603 2.5580206 0.89247334 3.941848 1.37762 -6.0774865 8.952014 -0.46861735 -8.201053 -3.8475428 5.2066336 -6.6923027 -3.13034 -3.738148 2.0759788 4.9769135 9.95329 -2.301635 7.9557714 -2.8459182 -2.0794485 -3.3906503 -0.7624469 1.2348816 2.4479718 10.950274 -1.182644 2.6022024 5.3945293 -3.1305912 -8.108902 6.2723503 -2.717146 3.6518877 8.839934 4.1576104 -0.55434406 -0.053587086 8.629221 6.6366076 6.693053 2.3217008 5.2219462 -3.3092299 -0.81998056 -4.20753 -0.75186896 2.7593987 4.9773693 3.2697465	15-epi-lipoxin A4 is a C20 hydroxy polyunsaturated fatty acid having (5S)-, (6R)- and (15R)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has a role as a metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid.
20055509	1.8941445 7.258203 -0.7773918 -1.9945266 -2.1186903 -7.5786324 -6.670299 -0.11045923 -0.10922444 3.6138337 3.8876755 -4.048548 -2.115626 6.1762996 0.13357739 -1.1332858 4.117625 -1.1253121 -9.390635 7.6428924 -4.0491943 -0.70961964 -5.7079535 -3.2524238 -4.6531763 -0.91858387 -0.31147486 6.4454045 -0.97412145 -4.32952 0.3636127 -2.554754 0.5579405 3.651784 6.787061 -1.5462372 0.4529472 5.4146066 -1.6266046 0.72829366 -5.961314 3.0997856 2.3512237 0.58482784 -2.5758717 -3.5641549 5.0015264 -2.853581 -0.94233567 4.58543 6.7236953 -3.107372 3.589725 -1.3122218 2.7681813 -0.5069348 -2.1294744 0.34539092 -6.345884 0.42356822 1.9954574 -2.749975 -1.1417533 9.317091 -3.4519565 2.2657785 -0.8372657 3.7123992 -0.3746453 -0.14760467 -2.861708 4.942764 -4.3510222 0.89060503 0.48836306 -2.030044 -6.1113706 7.317474 3.162339 7.3305864 -3.9770958 -1.9990106 -0.101365186 4.408354 -2.38201 -6.3770585 5.7677426 -0.5229638 10.321857 -2.2591772 -1.1335657 -4.069735 -2.4040005 3.1512883 -4.363569 2.8013802 0.25690508 -0.59557706 -3.347365 -2.6853454 2.5229332 -4.0148063 -7.9990973 -1.7797693 3.6032195 1.4554163 -0.9669475 -3.7073772 -2.8461373 2.4219553 -0.76651454 -1.9649906 2.2119386 -2.0645454 9.484791 -6.1293373 0.12975827 2.9331136 4.587414 2.031336 1.1504914 0.6269346 -7.2600865 -1.6659716 6.228572 -9.235017 10.0527525 4.6168537 -2.2081783 2.602816 4.059427 3.141632 -8.750426 6.5210915 9.312672 1.2892472 1.9719251 -1.4700068 2.4191747 4.503285 -3.3579922 0.6038504 0.8601778 2.169963 10.602386 -2.5205057 -3.2872214 7.006149 -5.2294765 3.1574855 7.05947 -2.267867 -9.528163 0.2642296 -0.5280741 1.1520705 7.0966005 3.7367058 4.3540754 -4.294362 -8.444416 -1.588629 -7.093198 -1.9972562 -1.5464017 -4.74721 15.457402 6.129244 -6.431893 -1.4967785 -0.117817655 -0.108915836 5.8905683 2.8810017 -0.2286953 -1.7165518 5.7285757 7.5113244 -4.397313 -0.985675 2.0543604 1.7767124 -5.56642 -0.9898134 2.8142853 -1.587101 -2.6718173 0.06014526 2.8112905 0.9619662 7.5799046 2.6313884 -0.59186167 -0.60971713 -2.5415533 1.2296481 4.339596 0.552981 1.0662612 4.3089614 2.9708807 -5.806329 3.9016013 6.1860313 5.797548 0.72861546 2.8227081 -0.5855642 4.0993104 7.183565 1.5923336 0.28757113 -2.4618168 0.17668366 -0.44606718 5.2744226 -0.9726826 0.56047064 0.8151331 -3.4788928 1.5006456 -9.181455 -2.37206 0.9925032 -8.463783 -4.1662517 -2.4745562 -1.8431181 1.3643222 1.9437888 6.2939386 5.034969 2.6459923 2.764779 -0.20384288 2.738937 2.2726974 1.6800132 -3.6427345 -1.13559 -0.9173763 -8.034552 -5.0043163 0.41756812 0.99181175 -3.0295963 0.9512432 -0.505835 -6.1842937 -2.872809 4.056413 5.9247065 0.9987302 -0.27354118 0.28543383 3.451334 3.3020961 -8.76646 0.542971 0.69246054 -3.4121375 -0.3103288 -1.4723614 -0.38189328 -3.7075496 -3.5500255 -1.894474 -0.7412437 5.33758 2.871624 1.6263442 -2.3641 1.8641506 5.460548 13.30467 -1.2303994 2.895888 -2.745493 -3.2943523 -2.1556063 -6.4263735 -7.0116444 -5.3367753 5.032574 3.446833 -6.7282324 -0.9643464 -2.8148358 3.0756361 -0.5645875 3.6114783 -3.8456197 12.43742 -4.1538477 0.65274656 -10.946497 -0.69923586 -0.63935053 3.1689024 3.2714028	Scopolamine hydrobromide trihydrate is a hydrate that is the trihydrate form of scopolamine hydrobromide. It has a role as a mydriatic agent, a muscarinic antagonist, an anaesthesia adjuvant, an antispasmodic drug and an antiemetic. It contains a scopolamine hydrobromide (anhydrous).
44263865	-5.851917 16.068789 7.6234026 -1.5782776 0.8513486 -45.33271 4.6860876 -1.7426633 28.358728 10.4907465 -1.2008612 -10.706143 -22.539526 16.151747 12.073129 -4.236382 13.511458 -20.321966 -55.61685 26.197697 -13.759521 -36.260563 -26.199463 -11.129981 -21.902805 5.3642225 5.4593205 15.592913 4.6005034 -13.792348 6.8295374 -4.2975154 7.427559 20.918428 40.26831 -0.3017431 -11.510729 23.592663 3.9702628 -0.1971919 -26.730906 10.112763 -3.814754 2.7954555 -6.601896 -1.1734608 -1.3299168 15.16253 -3.2335448 49.280502 17.167065 -8.219291 23.555576 3.0643325 36.076046 1.5408189 -9.189905 24.099747 -8.82918 -4.1525526 10.872495 -17.620197 2.0211792 14.065517 -14.518499 -0.97599196 10.994422 10.045837 -1.0933636 -18.805225 1.1886307 10.244809 -24.874538 10.708971 1.147675 -15.608337 -40.75273 26.860897 -0.6756786 6.018678 -23.799631 -17.17184 -12.013657 7.1682315 12.717582 -6.6083384 20.257183 4.9701953 19.208357 -8.661069 -3.4438667 -1.1310868 -1.0067184 8.207314 -6.0637503 -10.487832 20.059994 5.6537786 1.0228026 -9.695358 22.908724 -3.1395748 -31.770807 -1.860086 23.292376 10.007241 -3.856289 1.5841 3.2981832 12.452755 -17.811583 14.197667 9.015006 -3.9157996 35.315746 -22.668295 -9.849852 13.026224 24.916346 17.857864 21.325329 7.824589 -25.794945 -9.710785 16.01318 -46.553722 38.006737 19.216671 -30.274128 18.870592 -1.1350775 9.902038 -30.23451 38.0494 49.393314 10.762469 12.413908 -8.422151 35.51866 32.643497 -17.887432 -0.4862134 7.724974 9.817029 49.448635 -17.219337 -17.89116 37.89943 -29.505365 4.4544234 19.801676 9.990156 -21.50785 9.418554 -0.05551038 13.100368 43.052673 22.79388 45.486744 -11.157644 -43.508583 2.092495 -20.185854 -1.073378 12.756395 -6.0057034 64.43855 18.839327 -26.181616 -1.3954948 19.448967 26.68976 18.701235 -4.957516 -7.43786 1.2680898 29.7312 29.265902 -8.102249 -3.9915712 -25.292435 5.0394773 -24.122297 0.7602678 2.7673311 -8.300664 7.457151 -19.204037 7.745608 -2.5864193 15.629251 12.370572 6.766529 15.271121 2.6973348 16.754059 4.3562436 2.5911949 5.4811897 5.325943 1.6088003 -3.147332 12.956426 31.97685 12.512107 -1.9016185 -4.9484262 1.369218 -1.4670149 18.35443 5.163757 -7.0845523 -18.053549 -9.277843 -12.201004 20.539944 -3.7466967 -0.17915238 9.952518 -14.093308 -4.314241 -2.567301 -2.3327777 21.91675 -9.268915 -22.310198 -22.527016 7.737478 10.44856 10.288096 0.74753493 5.4532814 6.417049 3.9168158 -5.546099 3.725748 24.614418 -1.3853083 -32.008896 -14.890973 -7.7305517 -3.359329 -2.0706353 -4.9482374 20.13917 5.5496116 4.321802 -16.129768 -6.157017 -6.350422 8.149569 7.7605205 -14.950931 14.507541 14.195306 20.122313 0.9192351 -34.435505 -14.543123 9.756521 -17.456835 -13.840114 5.2091913 -3.1960287 4.4238276 -9.544414 15.829132 12.608968 23.426716 -4.0563016 2.6023467 0.5683047 2.9925635 2.1457818 35.53156 31.576962 -3.6126251 -15.910469 16.2423 15.755588 0.53654206 -7.478786 5.784069 2.1122923 21.970234 -21.68609 -14.555214 -10.4716625 27.949137 7.7460437 11.006025 -15.304188 41.46259 -4.1945453 9.686252 -35.797703 -6.0741324 -10.041008 18.647373 8.943126	Alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->6)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc is a branched amino hexasaccharide consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage. It has a role as a carbohydrate allergen.
5312783	2.5852685 4.5569615 1.1269499 -7.716008 1.0671337 -5.712267 -2.4556384 6.465283 -6.5989294 4.564981 6.141783 -9.832064 2.4032824 -2.9142303 -1.6948997 -4.2009945 -1.0231113 6.3644524 -10.893964 -0.116416655 -5.6418233 -4.7134285 0.28725967 -14.972121 -3.4571366 8.557667 1.3401046 9.786087 -6.6414237 -5.8598213 1.0095251 -5.400917 -0.70835686 6.722241 8.567981 7.5939016 -5.3569613 14.503325 -2.8183973 8.779505 -1.8643368 -10.215075 -0.9801148 -2.1088948 -10.973052 1.078975 -2.8678486 3.6251488 -1.6379085 7.2065787 7.6945553 4.9685273 6.479842 6.619678 5.0087123 -7.807485 1.048854 -0.52474207 1.7226391 -3.8905368 -2.0644536 -12.2612915 1.178644 14.458312 6.233154 1.4445386 -0.03828256 -1.4486978 3.4487715 -3.5370998 1.1152755 -2.0058196 -5.020546 6.036712 -2.4195058 0.95017886 -1.143461 6.7540855 2.3906953 1.6327423 -8.009165 -1.5570314 1.4801819 8.454824 2.3835676 -1.7667358 2.6641774 3.0567687 13.646575 -6.585194 3.192495 6.1691313 7.0166316 -1.5695142 0.64266187 -0.8622776 0.6025261 -0.38014913 4.3476253 8.1263275 5.9640164 5.2123327 -6.273804 -1.8862883 -8.831153 6.0342765 0.17528248 3.1080558 4.4013906 9.307153 -5.431381 5.484242 -9.513489 -2.1299274 0.5205463 -1.380256 -2.536129 5.558745 7.3334827 11.62792 12.927327 4.6782217 -6.1034155 -0.6621874 4.5806417 -16.396454 7.9310265 13.169198 -0.79238117 6.6408334 13.2060995 -7.507763 -4.8217897 4.06382 8.334971 -3.5071158 4.4717636 2.662895 15.544689 -0.77249384 -7.5808544 1.7982028 1.089658 6.072147 12.255406 -17.648066 -5.992352 11.124616 -9.072585 1.2171197 2.0808163 -1.3243568 -8.704892 3.8503342 -4.6464763 4.073892 6.5591407 11.033217 15.704447 -0.4349116 -11.219654 3.6599634 -5.289202 -8.07605 8.313209 1.3696227 6.4825563 10.5205555 -4.9061713 7.5508857 3.4646308 10.2674885 -1.1850723 1.3330948 -2.8467712 -0.5609958 15.6898365 6.030416 -14.052268 -14.409135 1.7312224 1.058984 -6.291249 1.7296032 8.820365 5.620362 -3.0989244 -0.28207427 6.7591424 10.148753 2.7842102 14.451365 -2.7710242 -2.0048711 0.0365189 2.9369407 1.8434163 7.3244753 6.0025983 1.5310107 -6.9477177 0.202974 3.7111657 2.7651632 2.032811 -8.924341 1.0826387 -0.513843 1.6298783 0.5129144 -3.8272598 -0.084221944 5.994478 -10.323278 1.7503047 -2.3641994 -7.7305617 -3.113 10.036165 -5.10182 -4.5017295 7.868373 -6.0165243 5.6707106 -20.616676 2.8582814 -6.8858767 0.66412264 -7.2950993 8.982931 0.84851336 2.6545444 -5.4923677 -4.5433273 1.2671022 -0.2254456 11.645356 -0.3138526 -5.596468 -0.5013996 -2.444759 -3.3459768 3.5354495 -2.177674 3.4169447 4.119239 1.6558225 -3.1542788 -5.496286 9.464214 7.607163 -0.8472079 -1.7964197 4.0243006 1.2612678 -4.0067134 7.784711 -8.3356085 -7.6330423 -4.1265926 1.715308 -6.639626 -1.8304902 -4.7890725 5.0741925 0.6044973 2.966537 -7.212919 9.093445 -4.0629296 -5.431175 -4.5066833 0.245244 3.1264296 0.74600744 12.57956 -4.633312 -3.8520696 7.9177437 -5.6588182 -7.1773705 0.080009066 -3.2496657 -1.9217025 10.127365 4.8156977 1.4290674 -1.3598057 7.6944995 7.625658 8.798141 1.7976456 6.482447 -1.0935992 3.1475158 -7.3247433 6.2687497 -0.5335555 4.851511 5.127366	2-hydroxynervonic acid is a 2-hydroxy fatty acid that is the 2-hydroxy derivative of nervonic acid. It is a very long-chain fatty acid anion, a 2-hydroxy fatty acid and a hydroxy monounsaturated fatty acid. It derives from a (15Z)-tetracosenoic acid.
151805	-0.45752472 5.6576986 1.1126173 -2.9232435 -3.6806548 -7.7288127 -1.8247395 1.1074504 -1.3055583 1.1992477 3.9426084 -5.382699 -0.84181017 0.3139479 -0.8271445 0.22514439 -0.25963122 -0.5180927 -8.303383 3.447694 -4.3916135 -5.7416544 -1.7064177 -4.4837933 -3.164406 1.7238505 2.156839 3.5400915 -2.1287148 -4.38805 -0.24697289 -3.1895242 -0.19417894 3.4546223 3.186523 4.8975616 -1.6795009 3.3879304 -1.8082111 5.0859036 -3.4835794 0.22048296 -0.93101186 -1.2489442 -2.5654843 1.8836308 0.17464095 2.0668287 -2.558223 3.7123194 4.0006027 1.6127605 0.38324106 1.5646098 3.342393 0.8251911 0.9992342 2.5010016 -0.24007034 -1.4273131 -0.6758086 -4.225502 2.7684176 4.135775 -2.1602416 0.9600512 3.4260654 1.0607277 -0.99482924 1.3724072 2.0529826 4.5959573 -2.5344763 0.42997068 -2.4571784 -1.4890549 -3.0983648 0.6909299 0.23800987 3.2454052 -3.4433336 -3.6079824 -0.26706618 2.0489562 1.8810174 -4.3869267 1.6504121 3.1789784 4.7885165 0.5899129 -0.052383393 -2.4956157 -0.036048047 2.735869 0.85043585 3.507494 0.8603492 -0.063959 -3.1494253 0.43678394 3.336463 0.075981766 -3.9323652 -4.29728 0.2030254 -2.8696241 -4.446319 3.8104632 -0.63997966 1.3641905 -0.8042364 -3.758039 -2.093623 -0.15297689 2.2770035 -1.4384264 -1.6150128 2.9135814 1.8909384 2.9791121 0.93483835 1.6207287 -4.796541 -0.9789673 0.48809952 -2.0152047 4.257993 6.403857 -2.0530934 0.6644041 2.9864478 2.541895 -4.709426 2.612093 5.3643594 -0.63454455 -0.7589829 -0.2515479 8.260003 -0.110438645 -2.4296882 -0.25545663 -0.3346752 3.7521353 6.3016334 -7.448618 -1.7815474 2.271319 -0.17347392 0.9145366 0.74318475 0.1950327 -5.2866488 0.77469826 2.3616955 2.1585302 5.5056624 3.1499205 3.601492 -0.8624049 -4.4212213 0.901293 -0.81122446 -3.1743522 0.31347013 -1.2940013 7.2886004 0.33155015 -2.1253607 1.1267972 -0.94451004 3.8874412 2.4691017 -1.2412825 -2.5676336 0.4571204 7.68002 6.3402276 -3.232387 -5.6106834 -0.31229153 -1.7948197 -5.8660665 2.1026304 1.8325939 0.5072891 -0.89761037 -0.091774315 2.853032 1.9007068 2.8324718 4.6364965 2.340664 -1.830248 0.38118386 1.9913166 3.399716 1.4538993 -0.60541177 -1.5611116 -1.7756472 1.654857 2.2318501 2.1112678 2.435218 -0.74857986 0.6685778 1.0809368 3.3260972 1.9152291 3.9157984 -0.8247658 -0.4279011 0.6936935 1.3005104 1.5282274 -3.6941757 -0.13553342 4.3632154 -1.2029322 -1.3769549 2.0342565 -1.0116636 3.1800673 -5.591198 -0.16466154 -2.2285547 3.377651 -3.4234288 3.2319736 1.0716543 2.670327 -2.4375396 0.18112016 2.0400364 -2.660243 0.9719747 -0.8848372 -3.091866 -2.5053563 -0.66274464 0.22238931 0.47385642 -0.08164035 4.141992 -1.1755188 -2.3893998 -0.49786523 -2.0015347 1.346016 4.504187 1.7900798 -1.3645879 3.1948047 -0.34840998 -1.0068424 1.9172587 -1.8525834 0.12894094 2.4967656 0.92133564 -4.330834 -0.20646474 -1.3020225 -0.076026514 0.9959928 3.2715788 -0.13848433 3.4123318 -4.8260164 1.084918 -0.20799811 -2.211024 1.3325605 6.1423845 4.8320365 -1.2935064 -3.4183545 -0.68128353 -0.01256771 -1.5788165 0.76212823 0.6203848 1.1780422 5.4705215 -1.4087176 -1.7499657 1.1416703 3.7835631 2.0495665 4.183142 -1.5639826 5.191037 -4.985336 -1.6633871 -5.3663774 -1.5959067 0.43398565 4.742149 2.4764886	Keto-D-fructuronic acid is the straight-chain keto form of D-fructuronic acid. It derives from a keto-D-fructose. It is a conjugate acid of a keto-D-fructuronate.
162868	-1.4078863 7.290299 0.8731986 -1.9273217 -2.132242 -13.824923 -3.4386778 -1.099726 5.3927083 4.4069057 -0.29925084 -4.766017 -4.9322066 7.5498967 3.456148 -2.0537722 7.80884 -4.800517 -16.883797 9.700753 -3.8880725 -10.286978 -7.58311 -6.2179227 -8.325184 1.045486 1.5305154 7.3695273 0.3532533 -5.353675 0.88816917 -2.3105996 1.605591 8.8426695 12.629233 1.6892475 -3.8384886 9.588298 1.3907379 2.1086578 -7.810393 2.1992664 0.5260646 0.10631791 -1.8036164 -3.2912714 -1.3613945 2.388306 -0.61044943 14.435635 7.3716526 -2.8456383 7.678286 3.0292864 9.402739 2.049359 -2.3555815 4.437783 -2.2512417 -1.8252298 1.7413601 -7.279097 -2.1391933 8.631354 -2.9014165 -1.4691651 3.013029 4.0567474 2.0421262 -5.500297 1.2999053 5.080936 -7.0545616 2.803137 0.688116 -5.306949 -14.032305 11.668377 1.1282418 5.819333 -6.104412 -6.4526467 -1.8594573 5.071846 4.9145675 -3.2274406 2.3152275 0.76965356 7.6914263 -4.7444 -2.0142696 2.5139647 1.5372303 3.1930666 -1.7855184 -2.7037385 3.3824682 1.0318911 -0.15926962 -3.991771 6.067987 -3.7105162 -10.866897 -2.4657254 6.116238 4.1613145 -0.69336015 -3.2682812 0.54749966 4.612246 -4.0795608 1.9317658 -1.4252317 -1.4810271 8.791269 -6.4204783 -2.5817134 3.0911334 7.3506494 5.1194925 7.313624 2.1899803 -8.337869 -3.7588482 5.7514377 -15.436878 12.315877 4.244931 -8.773518 4.791732 1.7895398 0.5364086 -9.324787 10.518097 15.228033 4.179939 3.524727 -0.8446198 13.110426 10.920062 -6.0198627 -1.3816298 0.8735125 3.6276774 15.450184 -7.1989574 -6.262666 11.18373 -9.696806 2.606314 5.5811367 2.1721563 -9.955081 3.5313466 0.012113668 3.6881845 11.725926 8.445895 14.687457 -5.2785006 -14.762682 2.5913172 -3.629918 -2.6987376 3.7944195 -2.6893113 20.401518 7.2522235 -9.461111 1.0574384 3.9795177 7.7619004 5.735124 -1.2375165 -0.56690514 0.34161475 9.503271 8.944335 -1.6210924 -0.06933166 -4.298821 0.56236833 -9.047985 -0.50125504 4.148104 -3.906563 -4.401138 -3.8170052 3.547436 1.3937092 6.8991303 3.999828 2.0184107 2.6630518 -0.9228057 5.057156 6.2762775 0.8938215 3.8894653 1.6043369 -2.0487237 -1.2315863 3.9213212 10.735678 1.5769802 -1.786615 0.38450813 0.20951903 1.2659917 6.446392 1.697338 0.2185333 -3.5068684 -6.4390483 -0.016369611 3.6924908 -3.277969 -2.076616 4.151424 -4.0427074 0.08720294 -0.22062464 -1.4712993 8.230758 -7.1256742 -5.5830817 -5.3283463 2.7154243 1.0517884 1.2487803 2.9206736 2.2904372 2.13146 -1.7351292 -0.4366592 1.6424248 8.725701 -0.18288293 -10.029633 -4.711897 -1.7257949 -1.8009535 -2.3488424 -1.0017643 4.3978825 -1.4514823 0.83699167 -3.8734043 -3.460826 -2.155429 5.617718 2.5484352 -5.8232822 2.0883524 6.013054 5.4714518 3.3445249 -10.884681 -4.2585893 -0.015106775 -4.8702183 -5.5608006 -0.29008275 -1.7623336 -1.7316594 -2.3140616 5.211255 1.6964793 6.8129096 -1.2297238 -2.016056 -0.4180451 2.3864985 4.143393 9.524623 7.035445 -0.483459 -2.4119625 3.0296223 0.8042008 -6.342717 -1.9432515 -0.10418427 1.3656545 6.6658297 -6.58283 -4.1066694 -3.7035408 9.450686 0.6702415 4.15296 -3.4210205 14.797991 -0.5207273 2.4622107 -10.585158 1.7901785 -4.320486 5.270047 7.089561	Secoxyloganin is a secoiridoid glycoside that is [(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid in which the anometric hydroxy group has been converted to the corresponding beta-D-glucoside. It has been isolated from several plant species and exhibits antioxidant and anti-allergic properties. It has a role as a plant metabolite, an antioxidant and an anti-allergic agent. It is a methyl ester, a member of pyrans, an enoate ester, a beta-D-glucoside, a monosaccharide derivative, a dicarboxylic acid monoester and a secoiridoid glycoside.
3679006	-1.0889571 2.4214613 -1.3963189 -3.6721256 -0.9212799 -5.296359 -0.09958671 2.5913105 -2.012603 1.0228658 1.1420716 -4.5878415 0.2824377 -2.4601321 -1.2744923 -3.2464843 0.64056516 -0.9479249 -4.806602 2.3861506 -2.6855402 -3.2622085 -1.4905299 -4.154915 -1.0699409 1.0754974 2.13158 2.0110137 -2.4321647 -4.4908757 -1.1678855 -1.9474419 1.3962722 4.876867 1.5322878 2.920698 -1.4315592 3.0867794 1.5167254 5.3891664 -2.6056068 0.95012105 -0.87439287 -0.85180724 -5.8793573 0.28365815 -0.7423581 1.7551005 -2.1651936 3.4597588 2.5472908 1.4226478 0.6015062 3.4366612 2.7688713 0.44904178 1.0450573 0.28295335 -0.24600911 -1.7724127 0.768328 -2.3978631 3.112265 2.4715712 -3.8711312 2.7959847 3.0606575 1.78913 0.7068645 0.7114639 2.3866763 3.5638523 -4.4032836 -0.012596761 -2.2777147 -1.4963808 -2.7409902 -0.24239685 0.60384536 3.5831115 -3.9087677 -3.7447627 -2.3630443 3.5707026 2.6963503 -2.622611 -1.532831 3.0088372 2.2043355 0.35196817 -0.986114 0.94504106 -0.45294833 3.3800087 -0.7211598 0.26040602 0.549673 -1.9199319 -2.3223565 0.09764673 1.7683637 0.46475968 -3.3553848 -2.8567817 -0.5612519 -1.2122047 -1.9268874 -0.056634106 -0.46154732 2.8009 -2.2012527 -1.3718549 -3.1149764 0.48579875 0.3931061 -1.5104979 2.0441601 2.901167 0.78872585 3.6066127 1.0488205 -0.036333293 -2.4929128 -1.0803778 0.6832499 -2.8114345 5.2018304 5.1654224 -1.2902709 0.8011544 4.6677732 0.4254067 -3.2666667 3.2381136 3.4123561 -0.80928385 -1.3815134 0.119063094 8.230153 0.24882546 -0.5274731 -1.4950123 0.86358786 3.6293793 5.245956 -5.7303123 -2.3642976 3.2086859 -3.090315 0.77917224 1.2163516 -0.71985245 -3.2360108 0.94923204 0.26887584 0.42167202 5.166471 2.2169523 4.3560963 -1.3755519 -6.5463843 0.04186587 -1.2420197 -2.9697094 0.9767158 -4.0381036 6.7926245 2.7661426 -3.3449962 0.024793267 -0.79691124 2.299705 2.2146876 0.8177391 0.10526376 -1.5231293 6.440283 4.908765 -4.3255763 -5.61799 3.1801364 -2.517603 -3.974005 2.2788591 3.3308065 2.2732685 -2.6648614 0.043630607 2.273953 2.8962739 5.4066944 3.8875237 1.6501883 -2.0513232 -2.4501574 1.2114711 3.1872034 2.2463243 1.6825731 -1.3127444 -4.4237585 -1.391598 0.76425827 3.7362604 -1.3552628 -1.9293251 2.8811357 1.93931 2.6236835 2.8870862 0.75589067 1.3780004 0.25988987 -2.068434 3.9251657 0.46690014 -4.4829235 -1.3825502 3.7204158 0.29640442 -0.3704431 2.017068 -3.8601193 3.1954808 -5.6206822 0.709032 -1.7636034 2.0184658 -3.839828 2.5432484 -0.04019831 1.0159581 -4.7587776 -1.3272396 0.78985876 1.9694108 3.5149076 -0.3628317 -1.6127877 -0.22102015 1.5161097 0.9386555 -1.4710544 0.09434414 0.6318299 -3.7643876 0.29478645 -0.58136654 -2.4781306 0.737625 5.1541033 0.8787902 -1.8503442 2.7119222 -1.1448336 0.7879424 4.5162597 -2.383961 0.6226246 -1.4544199 0.96416754 -4.266873 -0.39912108 -0.38481483 0.36503923 0.7436283 2.3973832 1.3630677 2.917879 -2.755556 -2.2841587 0.9153144 3.383864 2.9928005 2.6165404 0.3765052 -1.3064011 -0.32134488 -1.7570609 -0.83274585 -3.445209 0.11584917 1.7065418 -0.4501664 2.9894865 -1.042034 0.33132008 0.122247614 2.2281575 -1.1182252 6.1266136 -2.4657183 2.676815 -1.8192177 -0.9554527 -3.7331927 1.2850484 -0.32367572 3.9451191 2.5994422	N-carbamoylglutamic acid is a glutamic acid derivative that is glutamic acid substituted by a carbamoyl group at the nitrogen atom. It has a role as a human metabolite. It is a glutamic acid derivative and a member of ureas.
70678751	-1.1148723 5.5112214 0.92588997 -7.7896385 4.2898192 -12.103015 -3.3116755 6.7671666 -3.9309094 3.8342311 4.872421 -7.2466726 0.760045 -1.9426861 1.1036472 -4.6938615 0.33026066 0.5889132 -11.266008 5.0991845 -9.016016 -6.930268 -5.263067 -13.064332 -0.9520837 5.2202 3.7914767 6.7530856 -5.6785746 -5.8400555 -0.68254966 -3.6342318 2.172399 7.193357 3.031452 6.109566 -0.9244926 8.400414 0.37967217 7.87779 -5.3810086 -1.1468844 -0.04904461 -1.7017391 -8.305075 -2.3473034 2.4360163 1.4965904 -3.1037464 9.867891 5.6174226 3.1579149 2.852011 5.536191 4.599794 -2.8170617 2.0744565 -0.08130278 -1.7120686 -2.6853719 -1.7013146 -2.288232 5.0179286 3.5692296 -2.7918382 1.6208739 3.4087262 2.2882075 -0.6316488 1.8038551 1.2933335 4.3141656 -6.3393226 3.298343 -3.210469 -3.503686 -7.095814 3.9845994 4.017236 7.2124147 -7.598808 -7.2857227 -3.0686758 5.3657694 4.2004433 -3.135437 1.5636848 3.367822 9.8358135 -2.7037067 -0.7580264 0.18929696 -1.4379948 5.2543716 -0.8182094 -2.030403 1.4532114 -1.1396213 -3.6527364 3.3696988 2.5804708 0.9367678 -7.5665426 -2.552114 2.093546 0.95245284 -0.9994352 -2.9674392 1.7561923 7.4773192 -8.171906 -2.7726212 -5.8182096 -0.49715003 6.7078424 -6.193834 2.1292424 3.6703959 2.6177979 9.87824 5.8217854 0.78395694 -8.115233 -2.408826 7.537177 -11.951582 10.007406 9.847986 -1.4036779 6.589642 10.797424 -1.0478529 -7.267941 8.083349 10.319424 0.06700756 -1.2720627 -1.2785395 13.602594 4.206918 -2.3408709 -3.0873537 2.9232717 8.489995 13.236489 -14.139368 -3.9917457 9.613069 -11.897998 2.2173455 8.413857 -1.7688743 -4.871141 2.890142 -4.496353 2.0438442 11.25451 4.885051 8.927944 -6.5362215 -11.239741 -1.2772697 -6.467048 -7.1461535 8.251537 -5.6185675 15.819408 7.0040627 -7.268825 -1.2153192 -0.78169537 4.532544 4.373335 -0.8166076 0.23733824 -4.4493494 13.569327 8.141515 -14.043271 -10.038349 7.3342514 -1.2775737 -8.487845 1.3362035 7.71252 4.077229 -2.6126747 -1.0687157 2.3313625 4.933153 10.23518 5.636747 0.09828238 -0.9362056 -6.2603655 1.8339667 3.8376155 3.6923444 2.1908455 -2.2450848 -5.2956285 -9.229987 4.117977 8.549623 -0.44949076 -3.3423924 2.875771 3.2723258 3.882956 5.105548 -1.1346915 2.9526439 2.1955514 -4.468516 4.0076704 4.586144 -8.481725 -0.8940081 2.8333793 -1.7678165 0.67073846 -0.066304505 -7.624052 3.259303 -11.164679 -0.6380092 -1.208682 1.608031 -3.5732884 2.7495205 -1.9271574 5.8041534 -5.5415745 -4.220003 0.53185505 4.1362505 5.3304 1.0445635 -0.9111565 0.7830554 2.6155353 -1.1527811 -1.2845851 0.04750649 3.331515 -3.6419392 4.3394313 -2.8352025 -5.003217 4.38154 9.459168 4.761422 -0.023907632 3.0297484 -4.1807375 -0.19749597 8.173363 -9.192528 -0.6012355 -4.834788 1.0311478 -7.4488482 -3.4924335 0.2507196 -0.72081673 -1.7843666 4.6430855 3.408116 8.376082 -1.1568823 -2.4124994 1.1171184 4.860218 6.5073166 11.033496 -0.13362063 -1.0884353 -0.023976095 0.2847446 0.91585004 -6.6221423 -5.1590686 -2.3859103 2.8162308 9.586333 -2.7335598 1.91753 1.3210108 8.029394 -0.64840496 11.009598 -1.9488313 7.412607 -1.4803243 0.91369265 -9.379129 3.649115 -1.5488582 5.480434 5.0079217	TMC-52B is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{4-[(3-aminopropyl)amino]butyl}-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52B acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 200 nM, 10 nM, and 7 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as a metabolite, an antimicrobial agent, a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and an EC 3.4.22.2 (papain) inhibitor. It is an epoxide, a monocarboxylic acid, a member of phenols, a primary amino compound and a secondary amino compound.
5460362	-0.29111233 2.0177443 -0.8667123 -3.800643 -1.7574248 -4.634802 0.088887915 1.1223288 -1.6671907 -0.25154606 2.2984328 -4.1096416 0.49320695 -0.9463957 -1.1839137 -1.8024731 -1.1345901 -1.4030311 -4.355634 2.6579943 -3.811553 -2.8675601 -1.1107639 -2.8307736 -2.070794 0.046815604 1.6918112 1.8467196 -1.5009757 -3.4560335 0.80691826 -1.6822788 -0.0057753175 4.093673 2.5211718 2.6858337 -0.4010725 1.5926286 -0.19543271 4.15446 -1.2364591 0.619787 -1.2710872 -1.1243539 -4.459201 -0.50750047 0.5479489 0.83307177 -1.0207897 2.8473382 3.0691764 1.3383069 -0.5233021 1.7664607 2.3343425 0.29267937 2.2079372 0.7816759 -0.35897407 -1.8545873 -0.5051395 -2.7018237 3.6986814 3.4736981 -3.9730902 2.5693252 3.3262906 2.4963818 -0.4180553 0.6158155 0.40150625 3.5420203 -4.4084787 -1.0286418 -2.4463403 -0.6561432 -2.739498 -0.18713112 0.45225894 4.4590845 -3.7485523 -1.5207005 -1.6622759 3.2492332 2.2899756 -3.0278769 -1.0789825 2.139928 3.021902 0.32440162 -1.6940447 -0.554194 -1.3588995 3.1715257 -0.4977995 2.1757393 0.68143845 0.2596925 -2.602505 0.844686 1.6120236 0.029497601 -1.3422667 -1.4877489 -0.21889213 -2.3333993 -2.236691 -0.072730705 -1.668367 1.5201331 -2.0198739 -3.1892686 -3.1730382 0.7140988 0.38260874 -0.8474807 1.6923158 2.891064 0.6918033 2.765182 0.76542044 -0.4265194 -1.8230402 -0.047739387 0.97864574 -2.722991 5.1361165 4.335282 -0.69752336 0.18571591 4.8782487 0.7253026 -3.6846352 3.0278423 2.6585755 -0.8286487 -1.6959395 0.2072169 6.0729 -0.25497252 -0.6969151 -1.4017196 -0.1379449 1.8812019 4.3809485 -5.379022 -1.6388807 2.3569562 -2.3866239 -0.3835725 0.46149546 -1.2096062 -2.9598634 2.0793223 0.38134935 -0.31680626 2.611766 1.6613618 2.2814703 -1.9256421 -3.2351537 -0.13812572 -1.0733316 -2.9465702 -0.044596583 -3.2851167 5.5497484 2.0415254 -2.0739913 -0.62508553 -1.5872028 2.901995 1.1514928 1.3053069 -0.8482915 -2.1035259 5.463416 4.5240893 -4.768799 -5.7499185 2.8067102 -1.2574694 -2.4915318 1.6920531 2.8577204 1.678957 -1.7828151 0.9146941 1.8159332 2.7962859 3.6909685 2.8905752 1.7821196 -3.0376995 -0.46713257 -0.5394409 2.1377904 1.2615048 0.79968184 -0.9076232 -2.4120965 -0.9649365 1.068021 2.7451463 -1.0110657 -0.5372179 2.9824579 1.2285652 2.4861197 1.6751294 1.1904124 -0.85344017 -0.67941266 0.3210696 1.0550137 1.9730511 -2.8697956 0.42206097 2.229951 0.72777784 -0.28832018 1.0674574 -2.5615373 1.6222141 -4.4601903 0.554603 -2.0586965 1.9345634 -3.2879667 2.7524548 0.99925876 2.6505928 -4.1351533 -1.7215981 1.9203277 1.0158235 1.8819246 -0.32853398 -0.68916816 -0.14975959 0.66991246 1.6152074 0.3665149 -0.037567586 0.907523 -1.859615 -1.1148099 -0.6775843 -2.4115803 0.058317512 3.5081468 1.5803863 -0.629647 1.6804192 -1.6128006 0.5224513 2.563238 -0.786786 1.8356007 1.1008303 0.21756792 -2.1644778 -0.9658841 0.31977642 0.94494206 0.92477316 2.2648733 1.8764997 2.3941739 -1.9045151 -0.5451958 -0.7895307 1.0495031 1.9816799 3.227645 -1.2592069 0.27797043 0.61360216 -1.4221853 -0.8821305 -2.9044557 0.42467996 0.10401453 2.2032983 3.3514724 -0.45900768 0.10886036 0.8888728 1.3601277 -1.0234042 5.2385635 -1.6978167 2.9159184 -3.2792935 -2.3046937 -4.271764 -1.0676464 0.30944186 1.8652446 1.343463	D-alanyl-D-alanine is a dipeptide comprising D-alanine with a D-alanyl residue attached to the alpha-nitrogen. It is a component of bacterial peptidoglycan and forms an important target for development of antibacterial drugs. It has a role as an Escherichia coli metabolite. It is a tautomer of a D-alanyl-D-alanine zwitterion.
448925	-1.701023 6.441451 3.9790263 0.043847505 0.5437268 -17.139078 1.6246043 -0.79571545 10.517639 3.4071314 -1.2444682 -5.0824695 -8.424275 7.046605 4.1481442 -1.9141628 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.277715 1.5369998 4.501811 1.5627034 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.094048 2.302013 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.9637346 -0.88776684 17.341629 5.356454 -2.3460994 8.077423 0.19299088 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910148 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.787232 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.5320797 -12.579142 9.675126 -1.3546339 1.2413392 -5.757953 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763276 -0.43349332 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377615 -0.15808362 8.469771 3.7748294 0.0046166927 3.1426897 1.8694167 2.4217937 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907014 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105325 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555674 2.2617521 8.380505 3.1322417 -8.042366 2.7388835 -0.36048096 5.4411435 15.320284 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.770262 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.531041 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.3726635 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722097 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.5551091 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020584 1.73434 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227595 7.0120735 2.2120364 -1.2849002 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704473 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.333713 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.534826 2.6707485 0.91417634 1.9342321 2.9497917 2.7416382 -2.8670764 0.35407656 9.595621 -0.3577093 -10.9333515 -4.861166 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.797403 -6.160923 4.8424735 6.7690454 7.316734 -0.25629258 -12.374178 -6.167197 3.4098482 -6.7199664 -5.118629 2.6092381 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616864 0.8222878 1.0412395 0.07725111 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.6334615 5.1078897 1.3326108 -3.0994263 1.2280666 -0.58584666 8.282788 -7.378695 -5.236898 -3.9954078 10.163039 3.6362581 2.6352985 -4.35616 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.2058125	Beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose is a beta-D-galactopyranosyl-(1->4)-D-galactopyranose with a beta-configuration at the reducing end anomeric center. It has a role as a bacterial metabolite.
5462303	-0.716563 1.7480166 -1.3262982 -1.0587022 -2.4624438 -2.6404624 -0.02755317 0.8659499 -1.8539271 0.98482215 2.0596771 -2.7039807 0.4945866 1.142289 -0.30417344 -0.82808995 0.6253872 -0.20020817 -3.8095255 1.3430053 -2.0229018 -1.8053097 -0.8875355 -1.4891709 -2.14669 -0.44921538 0.81370664 2.2704287 -0.9381011 -1.6913663 -0.23985697 -1.1924969 -0.11198559 2.2880626 2.662559 2.984868 0.1539231 0.69153476 -0.14926217 2.3711128 -0.48386055 -0.06850168 -0.42095435 -0.5049304 -2.067574 0.75784564 1.1809043 -0.011843681 -1.0163234 1.5224516 2.363821 0.73053384 0.32336116 0.99286926 1.0225765 0.81618327 -0.3780899 0.25337887 -0.15253152 -0.7636808 -0.18007569 -1.6119543 0.9879044 2.492091 -2.3597639 1.8540273 2.1747892 1.407266 1.0517493 -1.145504 1.4531379 2.2991185 -1.7647637 -0.5230092 -0.99093556 -0.7708108 -1.9992541 1.0632039 0.44100025 2.5241015 -1.9890401 -1.1224042 -0.15882574 2.042779 0.67054 -2.233549 -1.4164315 0.37171906 2.0372374 -0.08725345 -0.6168475 -0.38471723 0.05748918 1.4106677 -0.7254273 1.4803605 0.16988355 -0.40838328 -1.580192 -0.46193635 0.96629053 -0.76077616 -1.4527072 -1.467991 -0.6304535 -0.5426811 -2.0599775 0.50805616 -0.12937973 -0.0033336878 -1.4195501 -1.8355995 -2.0306685 -0.3473807 -0.37144426 -0.37472454 0.072980374 1.9949317 0.54697955 1.9283371 0.51099265 0.62024486 -0.47391677 -0.62392557 0.10292628 -1.9076608 3.0584803 2.638926 -1.2245148 -0.7282718 2.1559126 0.48382443 -2.2017026 0.6286768 1.2530181 -0.41575193 -0.120045155 -0.12717797 3.7574718 0.24850686 -0.30889028 -0.12897012 -0.30839902 1.8297156 2.4954104 -3.0908258 -1.2438234 1.2647923 -0.5236604 -0.5338309 -0.24331531 -1.120297 -2.7648957 0.74005127 1.5538805 -0.31022388 1.5338155 0.6482048 1.4363917 -0.58076334 -1.9927918 1.5814935 0.5275354 -1.5184019 0.08343102 -1.2595558 2.3630946 1.4115148 -1.0027634 -0.57654506 -0.6512643 2.3558967 0.49890035 0.2740565 -0.81756485 -0.5147155 2.8112009 1.6989857 -1.8283386 -2.7585192 1.2040501 -0.9170419 -2.389424 0.75650835 1.2725378 0.65051216 -1.3949221 0.041580707 1.0846653 0.7057137 2.0985174 2.1598732 1.8795819 -1.5612501 0.0013455153 0.12368577 1.6384943 0.60301715 0.55042875 -0.18699348 -1.5247357 0.44184846 0.44981423 1.4494421 -0.2022995 0.3123347 1.1400092 0.14794807 2.1210346 0.7236724 0.517776 0.1007231 0.22833082 -0.54142046 1.2046324 -0.6921021 -0.3338713 -0.63120025 1.4341886 -0.40717655 -1.0109483 1.2198385 -1.7323177 1.115012 -1.8552451 0.9569321 -1.2623229 1.1123725 -2.0138917 1.5983647 0.2517846 1.2785652 -1.1208965 -0.2768231 1.2867296 -0.53594947 0.09518579 -1.0104036 -1.0800207 -1.2755108 -1.3166285 0.45210573 0.3840366 -0.07789734 0.40201488 -0.61236143 -1.1104867 0.06733691 -1.6493399 0.4282178 1.7448794 0.6090014 -0.053468764 1.4896871 -0.29682842 -0.934448 1.3004664 -0.4034161 0.39435232 0.96892583 0.170036 -1.4666948 -0.6620773 -0.74510163 -0.9867653 0.9458827 2.2824755 0.09293206 1.2368834 -0.6705424 -0.30513212 -0.75268716 -0.25368112 1.2212341 1.4028523 0.56576085 0.590913 0.48438936 0.058690265 -0.7093822 -3.0414283 0.69061124 -0.33102325 1.3066595 2.1190138 -0.31195304 -0.418911 0.08093968 1.449918 1.2589133 2.2917187 -0.92965 1.7051909 -1.8783422 -1.4369701 -1.0775979 -1.239269 -0.38083008 1.4376087 0.369589	(S)-methylmalonaldehydic acid is 2-Methyl-3-oxopropanoic acid with configuration S at the chiral centre. It has a role as a mouse metabolite. It is a 2-methyl-3-oxopropanoic acid and an aldehydic acid. It derives from a propionic acid. It is a conjugate acid of a (S)-methylmalonate semialdehyde.
52921666	-4.3044653 22.663677 13.172472 0.50084054 3.1558006 -56.871506 5.4152346 -1.5252033 35.581284 10.1839485 -3.7381518 -15.342139 -28.012789 23.250175 14.941589 -7.58283 14.706201 -22.0531 -69.27045 32.06533 -15.357438 -39.754795 -30.118332 -13.906793 -28.201038 8.037596 4.8538613 15.792843 5.1182823 -15.022367 5.23318 -2.9901893 9.4173975 24.131845 49.785484 -1.8744754 -13.354465 27.774359 5.8578205 -0.89929044 -33.800655 8.975548 -6.1313844 4.1098866 -7.7437434 1.7146844 -2.4757264 18.415361 -2.439265 58.25546 18.777225 -8.196731 26.655714 1.0846131 41.84663 1.8502629 -11.457934 24.869442 -10.449229 -4.8061113 10.510697 -21.424477 0.1580512 15.892049 -14.847035 -2.827368 9.339242 12.247797 -3.9424138 -23.612965 2.0576105 13.333296 -22.62801 14.377567 3.0933394 -17.278542 -44.233665 33.816742 -5.647509 6.02579 -21.451557 -20.18607 -12.94777 6.40903 12.965238 -3.4412675 26.928434 7.753228 19.816404 -11.484128 -1.9761037 -3.426336 -1.282769 5.3455677 -2.494482 -15.776429 23.62758 9.624153 0.5882843 -10.011818 25.114677 -1.3389212 -37.734444 -0.58393985 27.157717 13.558859 0.98014677 6.225748 5.8020854 10.053894 -18.410067 18.280157 14.797848 -7.521946 41.267452 -26.178255 -13.756967 11.7729435 30.076506 21.123816 28.14195 8.692693 -34.90715 -10.254327 14.68928 -55.605396 41.677162 21.013891 -35.36042 21.524239 -1.6341009 9.403581 -29.363182 41.474995 61.047123 14.441028 17.547155 -8.768057 37.746418 37.201347 -23.971428 1.6807216 12.285726 9.59954 61.944256 -17.11166 -23.11045 43.24502 -34.866016 7.855517 28.502634 11.274191 -25.56795 8.845856 -2.4413676 20.290764 50.362015 27.361975 52.70551 -11.956924 -48.526985 4.061714 -21.82029 -1.2111005 16.529728 -6.540034 80.29073 19.049273 -25.8013 -0.6997056 22.25384 30.162066 22.316694 -9.360107 -8.134162 4.906504 32.71187 30.58048 -6.9654927 -1.7740419 -31.409737 6.9243836 -27.94257 -1.0144827 4.049021 -11.430595 12.225285 -25.252092 7.7559605 -4.9859505 17.634624 15.077031 5.4488144 19.59563 2.327994 22.521101 3.270531 2.7052424 5.022558 5.689695 4.1151037 -3.0222 15.595224 35.954212 16.517164 -3.3341906 -9.978728 1.1066359 -1.8177549 23.793238 6.7898946 -6.6759925 -23.88677 -11.846846 -16.0378 22.639229 -5.371087 2.010147 14.110023 -20.370049 -7.5711174 -7.1158814 1.1509131 26.039688 -9.835577 -29.05246 -27.856419 5.5165367 15.97172 10.018443 2.488419 6.8442974 10.690727 6.578846 -8.292976 2.5825741 34.15426 -1.2696171 -37.58834 -16.987 -11.910768 -7.844776 -3.1536546 -3.695915 25.251965 7.9652123 3.1436496 -21.005156 -5.617596 -5.9305162 8.0903635 9.180414 -18.909567 15.733315 21.567823 26.102016 -1.4596514 -42.59616 -20.739555 10.937516 -22.3847 -16.568924 8.745075 -1.360284 6.0051064 -13.051252 21.312807 12.14829 24.290497 -3.3285093 2.272834 3.7163725 1.4534471 0.41144177 43.569656 42.359024 -2.1425383 -19.767616 19.974998 17.120035 5.5948687 -11.562557 3.46602 -1.2543172 27.431301 -24.404665 -17.325289 -14.071356 33.58976 10.488188 8.867939 -14.507739 48.775566 -2.3563347 13.80428 -37.564045 -5.7316604 -11.638161 22.115606 10.656801	Alpha-D-Galp-(1->2)-alpha-D-Galp-(1->6)-[alpha-D-Galp-(1->2)]-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp is a branched heptasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively.
71581023	0.118842706 18.172709 1.0813448 -23.291142 -8.149743 -33.62206 -4.203532 13.849907 6.7989407 26.199087 19.239983 -18.6168 4.116238 14.177915 15.735527 -23.197254 17.137075 -8.514972 -59.601547 0.22113892 -8.586839 -34.144817 -26.700258 -29.850058 -22.65825 0.44531646 11.265813 48.924606 -12.372132 -25.37706 -1.8215561 -4.431798 9.650884 17.649961 46.174423 12.990565 -6.68439 27.106768 3.5230927 0.9054583 -1.1668403 -2.629067 -2.8928819 -18.809805 -26.463642 9.759107 0.37123495 13.551296 -5.9341655 36.109188 31.612888 -14.161731 35.76537 25.402384 36.02325 -10.335827 -12.531847 4.6963573 -10.592743 -21.29247 20.057278 -25.649681 5.312546 34.178192 -18.022099 10.714494 14.898246 -5.3680205 21.96637 -10.54556 13.906935 17.528957 -45.080338 11.733268 -9.0345545 -5.464815 -41.2274 20.0298 10.143773 -8.760991 -29.042877 -10.462097 -15.628491 13.46863 11.697329 -3.2731798 17.662678 -0.06309596 29.162897 -10.112294 -5.3041954 10.532571 24.032187 8.771254 -6.4928374 -6.141189 29.245272 2.9205415 11.968341 -7.7321806 23.264013 -0.07964545 -36.67842 -12.228954 -3.9553256 14.950042 -4.626827 -5.282689 18.388937 22.313618 -21.978212 12.929294 -24.786528 -5.502712 13.308037 -19.826584 -17.480196 14.229856 28.396896 40.12591 37.16732 7.8178463 3.2248592 6.7434053 15.049819 -65.34359 45.941113 35.846268 -18.600714 35.304905 16.611002 0.85334176 -41.563553 38.178368 50.464348 -0.76843673 6.536277 4.15246 68.64339 40.597588 -26.975857 -0.9437537 -0.20150399 25.151356 45.692997 -70.20149 -14.570934 34.327286 -52.521763 7.694384 -2.063536 5.687398 -52.550358 20.35004 11.500762 2.2888799 39.44907 46.53576 67.05447 -21.346605 -60.640244 11.7822895 -21.898952 -24.392149 16.986572 -8.066602 39.83504 36.2671 -36.29549 7.400297 22.70108 42.210346 8.07181 5.9262457 -20.253073 -10.307032 50.930687 40.24665 -15.714112 -19.639418 -13.041858 5.140792 -31.719501 -1.9578543 22.668167 3.738522 -8.169784 -7.9772053 6.2460203 5.2532735 10.642261 41.943874 14.876973 -1.8548299 1.6874714 12.835415 21.346025 2.754797 6.3169193 15.179806 -6.301606 -2.610837 20.609314 33.23072 5.039288 -6.2382193 4.55841 -8.1483965 8.850877 14.513798 -14.423692 4.62383 -8.554036 -27.706112 2.7600417 3.9708345 3.5999532 -2.5161362 30.949076 -10.989883 -4.6424413 23.95548 -20.876493 23.948965 -38.16856 2.3196926 -22.073872 11.056046 2.9624813 14.864992 1.8241475 10.935289 -9.366439 -15.523309 7.4387 5.705276 25.711569 -17.2486 -29.705711 -28.59721 -5.5423775 9.831967 1.045119 -16.732904 7.290429 12.141574 1.9739615 -8.5824585 -12.044206 19.793707 13.268182 2.087626 -4.5592594 9.772685 12.343616 3.843791 14.025013 -35.40186 -16.053057 -3.3075507 -11.49563 -35.4073 -7.0768805 -3.4552085 7.4123445 11.235791 18.353724 16.837929 26.327465 -12.047835 -11.509633 -4.1606007 16.181917 7.7546234 22.319916 37.978592 -4.274616 -9.812611 21.335178 10.003892 -23.92979 19.86056 -15.426596 -5.152458 30.492733 -16.152401 -9.660934 -11.02948 41.23254 22.43489 31.327686 1.7575917 35.764633 2.7311795 6.328344 -35.545433 -0.7339237 9.156784 18.941706 12.511681	Beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.
5816	-2.3501084 2.3024888 -0.52724373 -2.906538 1.2148037 -2.933611 -2.9968925 1.4257866 -2.7022402 0.67748225 5.1822705 -4.1546965 1.5437541 3.531818 3.648713 0.81860983 0.9135178 -0.20500904 -7.0697727 2.7730045 -3.0198934 -4.423054 -0.12606943 -4.079557 0.04128073 0.5758223 1.2443676 4.4095373 -1.9522862 -2.7479477 0.5765321 -2.0085456 0.9272873 3.2634566 0.78880954 3.9551272 0.362909 2.3615975 -0.7778175 -0.31770527 -2.432337 -0.028303571 -0.393783 -2.8394823 0.07369687 -1.1624233 4.569347 -1.3322566 0.57029414 6.3441877 3.8179548 1.3375354 1.4523314 0.73961943 -0.45492935 0.7068922 -1.1910069 0.3446124 -0.78638715 -1.328824 -1.8497586 -1.5654237 1.5626361 1.8426484 0.2251072 -0.70773363 1.0310764 -0.42451268 -1.3176589 2.4053304 1.9388417 1.9554483 -1.3965867 1.6283144 -2.2695484 -1.2686014 -2.9554064 4.067636 3.9754732 4.797932 -0.41636163 -1.7658883 0.052736115 0.43733555 0.80991316 -2.6407034 0.9450013 -1.0692062 6.5967684 -0.6033466 -1.3165286 -3.7038128 -0.0436375 1.853497 1.7219912 2.5126252 0.40601465 0.4759947 -3.432141 1.0701951 2.019305 -3.247568 -4.6498914 -2.35349 2.7088647 0.11240318 -2.140187 -1.317226 0.8770516 -0.080275774 -2.9541976 -3.7134671 -2.9491386 -0.046450436 4.130914 -2.4869082 1.1800901 0.22169274 -0.6300205 3.3731651 1.23734 0.38818055 -3.6459095 -1.0151767 3.7929316 -3.8197677 2.7338288 3.5482206 -2.4190092 1.6569506 2.2882295 0.2363051 -4.847596 0.519789 3.8542347 1.2328364 -3.1127765 -2.429954 4.1944456 2.139456 -3.0022342 -1.3609993 -0.5547638 2.403101 5.5319805 -6.1082163 -0.91981924 1.221811 -4.460671 1.5547178 3.7381763 -1.5164287 -7.6894403 2.915244 -1.0841027 1.1813965 3.857637 1.5189186 -0.16538997 -4.2424173 -1.2027608 -0.2824672 -1.3148582 -3.09141 4.547145 -0.5625058 5.9504232 2.8372178 -0.5761097 -2.6062887 -1.2159541 1.1687036 3.4250672 -1.5265461 0.28886792 -0.6983172 3.3747134 1.0712008 -4.1928105 -0.94222826 2.367342 -1.7505034 -4.580122 -0.20890482 2.5890322 -0.27247655 -2.4410796 1.2701472 -0.23563147 1.6675535 2.6276867 1.0085045 -0.20330027 -0.79014343 -2.9091568 0.40593073 2.477591 -0.17498389 0.1718199 -1.1285775 0.7276033 -4.058768 2.691958 2.033255 -0.5270972 -1.7675515 -1.0750073 -0.48731905 2.6234918 1.140687 0.24868025 3.0037346 0.07493116 -0.5240338 1.169867 1.0096952 -2.3263035 3.031171 0.21082672 -2.1446812 2.0445807 -3.3723905 -2.2655342 -0.14608254 -5.258072 -0.6273639 3.1978912 0.12787226 -0.5620192 -0.5084411 1.109998 4.7969694 -0.0307222 -1.7999097 -0.58309066 -0.4186747 -0.8317082 0.6898467 0.04134588 -1.6588187 0.7168213 -0.8804843 -0.11857611 -1.4655343 2.6308124 -0.5674457 -0.8698217 -0.6039122 -1.5114177 2.7597194 1.3969135 4.301034 1.92306 1.635739 -3.1895165 -1.0952749 1.7120833 -3.6641731 0.40379885 -1.3257374 0.530053 -2.3574178 -2.5172212 0.41231057 -2.7999296 1.0972556 1.6305877 0.7396721 2.704014 1.7457669 1.8700124 -1.8346822 -1.8284847 3.845621 5.609532 -1.6366757 1.9669051 1.9534012 1.919907 0.2874489 -4.8261967 -4.04841 -2.4386885 3.3788643 5.493799 -2.4515386 1.0896226 1.2653599 4.571974 0.28574654 1.6372479 0.19692154 4.0797486 -2.3090887 -0.17848581 -4.403554 0.8253652 -0.33057952 1.6346275 1.9927838	(R)-adrenaline is the R-enantiomer of adrenaline. It is a hormone secreted by the adrenal glands resulting in the 'fight-or-flight' response. It has a role as a hormone, an adrenergic agonist, a vasodilator agent, an alpha-adrenergic agonist, a bronchodilator agent, a vasoconstrictor agent, a beta-adrenergic agonist, a sympathomimetic agent, a mydriatic agent and a mouse metabolite. It is a conjugate base of a (R)-adrenaline(1+). It is an enantiomer of a (S)-adrenaline.
24883460	1.2028432 9.031665 -5.4362655 -0.49307352 -5.105546 -1.5847032 -6.482606 0.5338133 -0.5033528 -0.8680068 3.3085022 -7.9499607 -1.4055445 10.491471 -3.6826124 0.8925003 4.4248443 4.6615524 -3.530535 2.808575 -3.8659525 3.1723676 -4.5594425 -3.4645195 -3.389495 -2.0887923 -1.9298198 6.137885 -3.3448331 -1.6827528 0.31231463 -3.3713477 2.3921113 4.637018 3.4996579 1.6771826 0.30011946 -1.196556 -4.374287 -0.014800042 0.18935207 -1.324206 -0.92396563 -1.7242087 -3.0501935 -1.3660104 3.4809613 -1.7965875 0.06112972 -3.2458723 5.2917957 -1.96775 0.5649542 2.3021016 -3.647386 -1.1519485 1.7334054 -3.6856458 -3.6024368 -1.9896426 -0.9729874 -0.8968143 -1.6552986 3.5921307 -1.4257113 0.2678037 1.8543835 6.0238914 -2.4680862 1.4801965 0.107104026 2.785387 0.020648241 -3.8272753 1.6491265 -5.302271 -2.951475 6.517955 8.313172 7.6798863 -0.07882296 -5.2802052 0.25529507 7.7169366 -0.0024525225 -3.688041 2.789707 0.8661243 10.8582 -6.63986 -2.4816508 -2.4866166 -0.7225199 0.18776159 -7.097573 6.7725587 -2.4602828 -0.26834333 -3.584261 1.5845845 -1.2181965 -4.853228 -6.6127124 -1.1518246 3.5265353 -0.7347148 0.6574032 -1.4651711 -2.593889 5.9970512 -2.4683914 -4.577434 -1.7337053 0.37051788 7.587737 -1.1109871 -1.1768283 -1.2613248 3.8030887 4.374933 1.0959052 -1.6168449 -8.04666 -0.112399444 4.2307224 -5.3149023 9.413947 5.726632 2.8105052 5.836664 4.913714 -3.518077 -6.5720954 1.4458777 9.145117 1.0115892 5.994781 3.3079317 3.292548 5.3070087 -1.5225402 -1.6986456 1.6588653 5.13383 4.3058844 0.0122431815 -3.2989445 6.7313294 -1.5317998 -1.5312256 1.8155594 -0.72914803 -10.067524 -1.7519498 -0.7327603 -2.9707003 4.361521 1.5919464 1.819643 -2.9340513 -1.1667111 2.2741475 -10.905196 -3.4771693 -0.49530196 -5.653225 8.818791 2.1733923 -1.7127897 -3.788802 -4.0703855 1.0630105 5.180153 -2.4283557 0.60967493 -2.4556618 0.5546016 5.752522 -2.3988755 2.7716615 2.0196047 -0.34418726 -4.0864844 -3.630909 4.659668 -4.2776136 -1.5318587 6.3652277 2.5993116 2.2304904 8.91564 5.06117 3.3520994 -3.3884206 -5.04538 1.8059739 2.4098198 -2.034052 -1.2095939 0.5274843 2.3504086 -5.5173135 2.0778196 3.8252406 3.3589408 4.5719013 3.5041616 -4.7734065 3.4409204 3.2252336 4.336161 2.4811542 3.025999 2.9056358 3.6676407 0.58840126 1.4032152 -0.6062426 -4.536335 0.8535003 4.971558 -10.697653 -2.373311 -5.5342016 -5.617495 -3.6038413 3.5094223 -6.1443334 -2.0375702 -2.8121328 0.11844537 2.91767 2.669135 0.16355595 2.5472057 -0.12172903 0.9160461 1.9424335 3.2254171 -0.5353204 0.24564621 -9.574511 -6.0493674 0.40441772 -0.6926653 -2.7511165 4.1694636 3.9329064 -1.2274908 0.9680958 9.341032 4.856397 2.4119537 0.9068096 -4.4527454 0.8178872 3.8607123 -3.7524512 0.6348945 -3.4776316 0.23156796 -3.1616175 -6.225018 2.7622187 -5.6545095 -1.1363968 -1.0322424 0.7798821 2.6765594 1.3162327 2.0414336 -2.5583346 -2.6465676 6.231729 5.9157763 -2.2604125 1.8202178 -0.16421978 -5.918633 -6.0241733 -9.339096 -2.8488593 -5.817403 2.5770645 4.671653 -3.586525 -3.9189956 1.5007774 2.4072533 0.031513214 0.48606062 -0.4282344 8.159982 -5.863468 2.3977349 -4.0868173 0.5758208 -2.8745441 1.0797656 1.1630822	Dexrazoxane hydrochloride is a hydrochloride. It has a role as an antineoplastic agent, a cardiovascular drug, a chelator and an immunosuppressive agent. It contains a (+)-dexrazoxane.
72193805	10.159935 23.5286 7.5921206 -12.260602 6.9571567 -26.763288 -7.085643 18.286095 -0.38042828 17.189392 22.514786 -18.700867 -0.16067746 6.6460433 5.6656876 -13.079119 5.7915287 3.6276767 -37.30344 12.079089 -23.528517 -19.900064 -17.19942 -24.126 -19.397444 11.982844 5.3554945 24.138046 -12.018375 -18.855207 -0.46789157 -6.4441023 -0.46899194 18.733294 26.164738 13.098263 1.8515203 26.795004 -2.1511817 9.710463 -13.514167 -7.6039443 -4.9347587 -8.976505 -23.624048 2.8245573 7.079889 1.5952001 -5.1742353 11.550667 27.398628 2.8734143 18.508715 13.730949 20.630503 -10.931383 3.6583092 -1.6784797 -8.570358 -14.904169 5.7539396 -19.769442 9.5519495 21.880713 1.4229984 -0.05316291 8.466398 0.11902976 7.8284645 -2.721626 2.0821362 5.694738 -22.345535 10.399018 -3.6014175 4.6537843 -19.094543 12.568689 8.685702 7.189549 -13.1766 -10.687604 0.28931034 13.74405 4.1883707 -3.939185 14.018069 9.554252 24.295477 -13.195984 -2.383284 2.8201463 11.192752 0.73700285 -8.338262 0.1428838 14.302931 -1.4559928 8.339701 7.808004 13.2956295 11.182305 -14.382398 -2.8434312 -8.568468 0.87881386 0.47676247 -0.28515565 10.833058 27.24593 -22.22127 -2.44967 -19.357967 -4.606803 15.333155 0.57192516 -6.682501 4.5956264 18.886507 19.363182 28.69545 -1.0748717 -25.283842 -0.49282488 15.87111 -34.87896 33.5535 25.316845 -4.5586243 26.134224 21.170584 -5.875009 -19.987501 20.246367 29.136547 -2.0548415 10.3248415 0.6914399 34.90957 15.449516 -4.9358416 -6.1086154 5.0141487 19.82559 33.39307 -33.023987 -6.708471 32.891056 -27.595013 2.7183042 14.857924 0.47747403 -28.6573 3.6594045 -8.00782 6.748374 19.669004 26.94035 32.1579 -11.402175 -20.535934 6.0336146 -22.117867 -15.666758 15.718836 -11.002488 28.962132 18.16489 -20.840794 4.202926 8.34889 18.540335 10.139524 -5.5607734 0.253998 -5.946145 32.211617 12.666422 -6.4948487 -13.79523 2.1797812 1.1975882 -10.353735 -2.8838637 16.800207 3.2688825 -5.445301 -3.1734703 8.313726 6.1072354 15.265251 22.306986 0.5090382 -3.6109803 -6.5348783 7.464021 5.1853495 0.48398033 1.1486318 -0.010461211 -11.485564 -10.338942 13.089252 17.91545 5.408059 -1.2255172 3.1612544 -4.943123 14.858605 12.588529 -0.4550206 3.6696053 4.568398 -3.4771461 -0.23155427 8.134211 -6.226445 3.7031357 18.446705 -4.1588764 -5.336082 -1.6527746 -12.067109 10.257379 -29.906948 -7.806507 -9.143818 -0.69570845 -3.3517492 3.302329 0.45980364 14.561875 -7.4583693 -10.510067 4.1753936 1.3383081 26.375616 -6.093228 -6.471988 -6.9225864 6.104769 -1.8094517 1.1917405 -9.43265 15.141094 3.0134609 2.5321515 -6.923359 -6.892797 7.1043224 19.562998 8.018307 5.318457 2.3307679 -0.9203942 4.5529146 11.524258 -22.88967 -10.559324 -7.1904163 1.7796509 -11.997184 -4.0967536 -6.7981563 10.474467 -2.4756122 8.29797 -0.41443092 16.440378 -8.376951 -3.464797 3.5776389 13.324077 0.95388055 22.050642 13.978768 -2.3735275 -14.394556 6.713353 -0.4344061 -2.522437 -4.8351803 -11.56556 0.5440785 20.01914 -3.5628793 0.6348572 -10.013666 12.448665 0.07522549 20.87745 2.6351094 18.674149 -7.7387595 6.8864355 -20.678837 -0.16284598 9.803746 7.283112 10.363885	(3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA.
50909872	-3.8523273 9.867384 5.2486186 -3.166275 -1.7974002 -20.58807 -0.024743661 -0.63665324 9.063396 3.0447538 1.2460954 -7.3641005 -10.655529 8.964905 3.653458 -0.837656 4.2048597 -7.891269 -26.323837 11.604863 -8.284415 -14.822356 -9.429179 -5.866387 -9.14233 3.4639812 1.8309765 6.4155564 1.5275928 -7.498467 3.470815 -4.050745 0.19549784 8.840243 18.33558 1.7121557 -5.8087845 10.971776 -0.8173257 0.48919076 -10.795174 0.9983166 -3.4077835 -0.9797996 -3.9047081 -0.23268285 -1.1214006 7.838572 -0.8931755 21.630836 8.061883 -1.6616007 9.360709 0.06658226 13.868405 0.552259 -1.0716344 9.742605 -4.2208223 -2.9377556 1.9101651 -9.266544 3.7848034 7.953614 -5.7436705 -0.2826861 5.6674094 4.1368957 -1.9133897 -6.6981397 0.068862915 6.602303 -8.902512 4.3227344 -1.7410158 -5.1131306 -14.825002 11.782949 -0.9772222 3.7591808 -10.286508 -6.5208144 -3.4799807 3.8852606 6.035375 -3.925305 9.655312 3.9630728 10.899318 -3.109905 -1.4479188 -3.4521265 -1.088347 2.0931776 0.38347298 -0.91589856 5.1952863 4.9169106 -0.48927206 -2.7741299 10.13451 -0.92833424 -12.396307 -2.9468467 8.120749 1.9892612 -2.8385315 5.289176 0.8207611 3.156621 -7.2528977 2.483316 1.924228 -3.0845952 14.059036 -9.390356 -5.852967 5.8588467 9.6790085 7.9169846 9.230776 5.0995464 -12.883376 -2.5704367 4.4350677 -17.642385 15.591503 10.285184 -13.048488 6.6234374 1.1205788 4.390818 -11.318098 14.363101 21.153948 2.9511387 3.1055284 -2.8320272 17.43766 10.861359 -9.796414 -0.2961535 3.843526 4.789907 22.030914 -8.771982 -7.047743 15.207313 -12.163786 2.704558 8.437613 3.811359 -12.134009 4.7964964 0.117723934 5.753452 16.946287 10.018452 19.20706 -5.6026 -16.382776 1.343154 -6.761279 -2.5865998 5.3569546 -1.1736822 27.58372 5.69876 -7.944625 2.920924 7.0188904 12.894856 6.8173165 -3.2854214 -4.7174454 1.5493146 13.89649 13.460476 -4.746532 -5.2385583 -10.752051 0.28733185 -11.10022 2.2446227 2.515063 -3.6927977 4.0431595 -6.122729 5.0511208 0.8578192 7.07766 7.2893453 1.5794404 4.3352017 2.1486776 6.6689067 2.6793604 2.2363553 1.8875154 0.90961397 2.0756395 1.224156 6.991854 12.363833 7.1823835 -1.3424748 -4.454498 0.52852565 0.2660666 6.8528547 4.4929376 -3.2339003 -7.4257507 -3.0377107 -6.15027 8.4149 -2.5920556 1.7882369 6.451245 -7.194052 -2.7626686 -1.6993196 1.1529973 9.987805 -6.301733 -8.502049 -9.748095 3.8962595 2.2953944 5.5443797 1.841407 2.7400324 1.6450039 2.252193 -0.7260096 -2.1309476 10.676252 0.7738749 -14.677233 -6.132378 -3.6919093 -2.968451 -0.55888915 -3.0949736 11.96567 3.7445016 -1.5471795 -6.870235 -2.9416878 -1.1352694 5.404263 3.9434955 -5.1186166 7.0914984 7.257233 4.650537 1.1874571 -13.507893 -6.215372 5.9122787 -6.224604 -5.577523 3.033103 -0.5422282 2.4759984 -2.1862006 7.5144444 3.1852746 10.050771 -3.4685686 1.7276912 -0.3780048 -2.9538984 -0.87387717 16.669638 16.197866 -1.8966321 -8.130619 5.8975754 5.1550303 -0.24024542 -2.118396 1.8761014 1.1193184 12.071911 -7.1235614 -6.8135457 -3.2235436 13.214168 4.1383457 4.200815 -5.7100463 18.047321 -6.0992365 2.5031736 -15.627267 -4.159452 -3.8608313 7.7871523 4.3473296	Alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol is a glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->3) to D-ribitol. It has a role as a hapten. It is a glycoside and a trisaccharide. It derives from a ribitol.
9543042	1.1238753 2.282141 1.2527965 -2.895263 -3.6708183 -4.306781 -0.42657703 2.057578 -1.4280965 1.102662 2.776267 -2.0515008 0.45380726 -2.8841028 -2.5517547 -3.021703 -0.48261753 -0.083708644 -3.1233854 1.2706766 -5.047586 -4.1498294 -2.5211778 -3.8688083 -1.8215652 2.1880162 1.693945 2.5122097 -0.7433626 -4.399345 -3.0999455 -5.102112 1.4786651 3.8454812 1.5866064 1.911238 0.23780364 3.2519333 0.62790823 6.5617995 -3.0451295 -2.028397 1.5652325 -1.0044904 -3.5644965 1.3853003 0.258908 -0.26298082 -3.1054666 0.69040936 4.5314903 0.5751421 2.4229975 3.4897232 3.2320018 1.6229408 1.2877874 -1.7110838 -1.4437237 0.06647058 0.33003733 -1.3010567 0.5309899 2.018131 -1.7872046 1.5472366 3.0850887 0.26920867 2.4992063 -0.20792572 1.9808382 4.412107 -2.78953 -1.5978944 -3.3220448 -1.8276966 -1.5562124 -0.92645764 0.010929316 2.4262323 -2.107906 -4.2340965 -1.2269862 1.1469023 1.576687 -2.3679106 -1.0979517 4.2097034 1.0336988 1.1581764 -0.6148391 1.2911375 -0.61386156 2.1600041 -2.5610697 2.3819377 1.4289728 -1.0543963 -2.2210755 -0.40876675 2.6476922 -0.5853473 -2.7468047 -2.9764588 -2.8346407 -0.8345696 -1.0763121 -1.4097369 -0.28075048 2.4347346 -0.8472635 -1.832027 -2.5403807 0.4491694 0.78509617 0.4161485 1.7122947 -0.025799558 1.2247787 1.5647719 2.5841522 -1.9409802 -2.4167857 -1.6136284 -0.5035385 -2.5772085 3.856815 4.414016 0.7228016 0.37311092 3.930511 -1.346571 -3.7939894 2.4261081 3.0750933 1.1189358 1.1594234 -0.41776633 6.86862 -0.75363815 0.17142099 0.19234556 0.26265186 4.0061936 4.2095394 -5.1742826 -0.83070177 2.9932919 0.23777989 0.55972075 -0.12689674 0.44816387 -3.430621 -1.3039356 1.1188933 0.29450065 4.873025 1.4360312 2.1504955 -0.35746133 -5.5886564 1.6081908 -0.7160073 -3.3587804 0.12550595 -5.3716326 4.1700163 2.2613504 -4.1551776 2.130414 -0.6361542 1.5942216 0.87593055 0.603476 0.6819622 -2.0136704 3.7344334 2.5299761 -1.0328338 -4.922657 3.9836433 0.10921373 -3.2603254 1.7611927 1.4702431 0.32705054 -3.38182 2.3663833 0.97957367 2.878632 4.303145 5.237788 1.0277754 -0.85476243 -3.0647895 0.17939834 2.8483315 1.6370597 -0.3146097 -1.6860056 -4.098957 -0.45185217 2.2344468 3.775988 -0.5312688 -1.3308259 1.6815207 1.4946843 1.8492057 2.2858262 -1.2211804 -0.25064605 0.7029788 -1.315443 3.7474556 -0.9381701 -4.5488772 -2.4366605 2.0934832 1.9770474 1.2906005 1.2595849 -3.1173906 2.3266597 -5.5229373 -0.19420022 0.35211903 0.3300175 -3.1414838 0.86652195 0.7770779 1.9961526 -2.8305783 -1.3140813 2.4277244 0.46952847 3.5867383 -1.3261493 -0.6778574 1.0446911 1.8400432 -0.041984387 -1.5415994 -0.07115561 0.89673615 -3.1954982 0.8834901 2.0751255 -2.9641109 -0.33914465 4.088377 1.2879305 -0.8979554 1.4539105 -1.0798086 -0.2808023 3.3837268 -1.3457555 0.54821193 -1.916425 2.0953243 -2.798024 1.1375245 -0.36134 -0.20635045 0.77454126 0.11997899 -0.747276 3.2396147 -2.9347315 -1.6014507 0.85093504 4.253995 4.2474713 3.7364907 0.47531775 1.3481829 -0.8521673 -3.0126264 -1.2048836 -2.8278582 -0.20897205 -1.3937544 -1.3227265 3.2160997 -0.042853206 -0.11276117 -0.48618615 1.5906525 -0.09311051 7.2373075 1.3280671 2.5405667 -2.9458818 0.31904534 -2.536701 0.10576144 0.87368494 3.8979125 1.304716	2-chloro-3-oxoadipate is an oxo dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 2-chloro-3-oxoadipic acid. Major species at pH 7.3. It is a conjugate base of a 2-chloro-3-oxoadipic acid.
72715768	6.1303825 12.362183 -0.44765693 -1.2232884 -1.0135959 -13.719223 1.7990134 7.7843733 11.354737 4.5549946 8.171776 -7.5660157 -4.7513413 15.043932 2.9192424 -2.5117595 8.01891 -1.4322586 -23.269161 10.745719 -8.770093 -15.618183 -11.633768 -2.1677933 -10.3382435 1.0114796 -1.2501721 11.690208 -1.8268952 -10.01294 0.7381158 -1.3549238 1.7297652 9.366872 15.807513 2.2343392 0.07628385 9.837777 -5.7291884 -3.359147 -7.992153 6.670218 2.6092205 -7.195412 -5.9554286 1.9297367 3.5352833 0.48559058 0.91935503 4.74537 11.671866 -7.751334 7.2609706 3.687621 9.993642 -1.6248834 -4.494442 0.27749696 -9.703651 -2.4395952 4.496104 -2.8579824 1.7286011 10.671766 -4.6635056 -1.3723584 3.5501904 6.173449 4.1448603 -5.315246 -0.19120026 3.5455081 -13.120691 3.7145667 1.2748635 -2.0879095 -13.573423 9.502845 5.4728255 5.919606 -6.311442 -7.4903364 0.17813627 3.9983542 -2.0412378 -3.4287632 10.969292 2.1895466 9.720721 -6.922372 -1.7875377 2.145066 0.88467294 0.6890981 -7.7017345 4.110601 9.033685 0.22116306 3.3502963 -2.7926836 5.6188307 -2.2957184 -12.801118 -0.6934578 7.2289867 1.0772839 0.7744833 -6.9198356 0.053189352 11.579256 -10.548364 -0.010715961 1.1415824 -1.3693867 15.07156 -3.3776643 -0.303278 -2.1935735 9.608937 6.352134 9.968726 1.4235873 -16.47554 -2.3495378 8.964708 -18.059359 16.361471 7.573224 -3.4044003 11.548931 4.227194 1.8619018 -16.89223 12.320956 20.270107 3.5416598 12.388526 1.2614893 13.40836 15.580843 -0.55505925 -3.2047427 -2.5315578 4.9266458 17.240425 -6.42666 -4.8282647 17.901386 -11.460609 0.039544128 7.479387 4.9184256 -19.185574 -1.6677127 -1.0178137 3.5274642 14.250124 10.728138 10.065782 -7.138351 -9.743978 0.9388733 -16.877449 -1.8368483 1.8880533 -7.809111 21.537067 8.300903 -14.291995 -3.780617 7.368376 9.604324 7.7310553 -4.925269 -3.246821 -3.9557085 12.91311 8.642555 5.851438 4.0345244 -6.4763126 2.631888 -7.261612 -0.7266035 3.4035072 -4.5343127 -1.5842327 -1.261414 1.264775 -3.1903787 7.0909367 8.172459 1.7052703 -0.5406498 -2.2892795 3.9501357 2.7804604 -4.5359054 -4.098149 2.7823048 -2.8007627 -4.76746 6.1591864 12.041231 8.284967 5.0102577 1.3527771 -3.2274787 5.6874495 9.775873 3.6902385 -0.5801023 -6.3658724 1.1319859 -3.3795247 4.021145 2.377376 4.4728336 3.880202 -2.6131668 -3.9302182 -8.514434 -3.571646 3.5135157 -6.6816998 -10.738175 -5.3258204 -3.0124545 2.7410192 -2.3653708 1.1541555 6.1814256 1.812308 0.6911181 -3.6483164 -1.2066109 8.769034 -2.2092977 -6.332293 -7.121617 1.1828982 -4.751971 -5.6283455 -2.6008673 6.3341136 -1.3732735 2.3698616 -1.1526444 -1.194182 -3.525168 4.863969 4.230013 0.2996087 3.0702934 1.8559567 8.358776 0.38329816 -12.233651 -2.8437994 1.3413028 -5.223719 -2.0070002 -3.029938 -0.44622296 0.646315 -3.986585 2.7783935 -0.00023828447 3.807084 -2.1228688 3.5949092 1.5365558 3.4097373 -2.9808786 13.001693 5.7630463 2.7511532 -7.1932406 1.2263955 2.616818 0.058001615 -8.621955 -6.088265 2.8793342 5.222986 -10.676579 -4.994866 -5.3875375 8.555628 1.2385304 1.8104293 -6.3165307 16.436464 -5.1169496 -0.026013758 -11.529269 -4.9153066 0.81982386 2.963283 7.02371	DTDP-beta-L-mycarose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-beta-L-mycarose; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-mycarose.
54704283	1.2869871 8.500873 -4.2320695 -2.7907333 -1.1773212 -9.957004 -8.757987 2.5375164 -1.5452166 4.964529 6.0721974 -6.07384 2.9245746 14.770391 4.831487 1.1431837 8.714645 2.065232 -15.045468 8.901413 -5.342974 -9.225042 -3.436275 -8.290239 -3.7374303 -0.041356996 1.7184192 13.965484 -2.518883 -4.945873 -0.3457362 -1.4736446 1.9301466 6.491497 9.208902 3.5312877 1.268558 3.8694568 -2.61894 -1.4176896 -2.0611954 2.685241 5.2918086 -3.6983929 -0.99516845 -5.909912 6.552847 -2.813197 0.8154125 7.5313077 9.8783045 -2.1374002 6.2560806 2.3226588 0.0045645833 0.54528886 -5.3993883 -2.9722064 -4.0904636 -0.4565153 -1.0091593 -2.8354616 -3.2927659 6.7064943 -2.8124135 -0.3458615 0.54145145 5.5680337 0.72475016 -0.50731474 1.4103818 4.437055 -4.42275 -0.9818646 -0.17538601 -5.9642 -10.519768 11.034828 9.13599 9.283623 -1.7281721 -3.2287462 3.0000758 6.2498336 0.38441297 -5.8414993 3.1623795 -6.025803 13.493646 -6.8323507 -0.5825259 -3.246515 0.12922657 2.428831 -3.3530889 3.1637497 -0.7087564 0.1933136 -7.285384 -2.3226604 1.3447659 -10.177254 -11.446788 -2.7782495 10.343292 2.452381 -2.9694226 -6.9477215 -2.4639938 4.207125 -5.362061 -4.17862 -2.112335 -2.8864422 8.87513 -8.091758 2.775874 1.9989586 4.799207 8.40511 3.6767783 -0.04123583 -4.680353 -2.80709 11.272411 -12.034399 12.21568 6.014983 -4.2560496 6.4374886 8.174263 1.1233978 -12.967997 3.7247093 12.91128 3.9187937 2.5054173 -1.7099469 7.0568094 12.143392 -2.049171 -1.328951 -2.2112725 6.7588167 10.6845665 -7.442483 -3.4844155 5.8224163 -10.241487 1.7530856 4.9759617 -2.8329754 -16.620487 3.2391694 -0.14972119 -2.589769 8.12966 2.8036294 3.4153283 -10.511285 -7.750144 2.958972 -4.598188 -4.224987 3.1128373 -5.9359646 13.517545 7.3099494 -5.8168855 -4.818327 -3.0386229 3.748703 6.566025 -0.98506373 0.36486256 -3.355837 4.073952 5.1951857 -1.9249296 3.7957895 5.7924976 1.5315012 -10.072744 -3.3472288 5.9144497 -4.698566 -8.644183 1.005887 0.4937858 2.5186162 9.840141 3.6140814 2.095301 -2.904355 -4.6740637 1.2438904 6.318087 -2.4653113 0.8752514 2.166845 4.504318 -9.523327 3.7392488 4.539076 1.628099 2.4643137 1.4878916 -4.3463225 6.4941196 4.6538773 1.2396392 6.8955956 2.12287 -2.3130465 6.0696054 3.3112848 -0.6891742 -0.20463195 -2.9472356 -5.5713453 3.0284398 -8.647727 -5.8019414 -0.44004932 -8.0015545 -2.8890748 1.0973877 -4.185615 0.7389208 -2.1810875 2.2276714 6.515139 5.70586 -2.1588132 -1.5673087 0.15169393 -1.108206 0.4386422 -0.29613578 -5.656085 -2.6173503 -6.9704957 -5.812654 -0.5474651 -0.9154468 -3.8457062 2.469314 1.2903551 -4.004149 -0.5659827 3.8038273 6.57927 0.66213316 3.0954583 -2.5002372 1.5365868 7.2923274 -8.853987 -0.536162 -3.991142 -3.9014456 -3.0995667 -9.750662 -0.75972563 -10.442261 -1.4138783 3.110118 -0.51490486 3.0893285 3.7015958 0.7854453 -2.2549865 -1.7528535 8.746147 8.470055 -4.531444 3.9828403 3.1723337 0.6419126 -4.2833524 -11.337248 -6.299649 -4.3518395 7.5492396 3.0960336 -8.09773 -2.9140732 -0.4320273 8.830862 3.0370781 -0.35271424 -1.4295658 10.853374 -2.5184495 -0.19713823 -8.128981 4.545652 -2.9775298 0.7395498 6.335567	Ilicicolin H is an aromatic ketone in which the ketone carbonyl group is attached to a (1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl group and a 4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1,2-dihydropyridin-3-yl group. Isolated from the from the "imperfect" fungus Cylindrocladium iliciola strain MFC-870. It has a role as an antimicrobial agent and a mitochondrial respiratory-chain inhibitor. It is a member of phenols, a pyridone, an aromatic ketone, a monohydroxypyridine, a carbobicyclic compound, a member of octahydronaphthalenes and an ilicicolin.
50900601	0.20352548 3.0151057 -3.173988 -2.5126693 -3.039454 -4.527598 -4.3089867 1.0259856 -1.1619229 1.7389504 7.6276793 -8.168548 0.72086275 10.675347 4.42693 -0.32952565 5.737538 0.334448 -8.666629 3.3878982 -4.211414 -5.736714 -0.47890902 -3.7069523 -0.38702908 0.17031577 -1.1043607 10.435124 -2.4459562 -4.715017 0.22899845 -1.433488 1.3226154 4.9679046 3.4494011 3.8782444 0.33391207 1.4468949 -1.5565863 -0.7626698 -1.684705 1.878335 3.6664145 -7.1360636 0.13166997 -1.6581736 7.0677104 -3.3210173 1.2420291 3.7191305 5.0926647 -1.7285398 2.5213063 3.241013 -2.491726 2.812767 -2.9449253 -1.1324466 -2.6816118 -0.89270043 -1.1863691 -1.5952702 -2.01066 4.793788 -2.9751601 -1.1457591 1.8153322 4.596467 -2.724085 1.3089986 0.38335717 1.415531 -2.7280047 -1.7474513 -0.27777368 -3.213555 -3.09047 7.959976 7.837659 8.221869 1.1609274 -2.1314466 -0.83050364 2.7005668 0.5105226 -2.436086 -0.4782042 -4.4484444 9.181914 -3.4391553 -0.8311826 -5.2039404 -2.6700916 0.64990854 1.8409355 5.707551 -0.13539807 2.799656 -6.2166176 0.34568238 -1.2337611 -9.076949 -4.9703627 -0.36539876 3.0671124 1.0509493 -2.61249 -5.2096434 -0.47571784 1.5695517 -4.4397225 -2.0920599 -2.69524 -2.360907 6.344099 -3.703016 2.0815291 -0.8196815 2.069967 7.808435 2.5746324 0.49272874 -3.5180593 -0.37449563 7.671091 -7.0181794 6.010924 4.568941 -1.767311 3.126316 3.8622243 0.4300428 -9.198758 -1.3269514 7.722252 4.594658 -1.6486365 -0.7616834 4.0738034 7.621211 -5.2668138 -1.2732733 -2.1490965 3.3266284 4.230083 -6.236918 -4.9844537 0.67875063 -4.8761387 0.23886277 3.1018405 -4.0371137 -12.688089 2.7514977 0.118195735 -1.7647531 2.5341864 1.0923665 -0.70740426 -6.5997567 0.4003862 1.141657 -3.4144723 -3.8147485 0.8229175 -1.6419501 6.7474723 3.2672274 -2.7048144 -4.8103433 -1.5880718 2.1740463 3.019442 -0.54458654 -0.3073187 -3.1666882 0.45344236 1.9127504 -4.253122 1.5957586 3.7044375 -0.34415752 -6.0825663 -1.7142897 3.408798 -1.3659581 -7.095568 5.1289306 -1.8624868 2.156126 6.0372214 0.83147526 1.1132904 -3.0617573 -2.2672162 -2.419002 4.67381 -1.918726 -0.78210855 -0.8600429 4.0807548 -5.111439 3.241585 3.6054156 -0.36920878 3.2457778 1.7280266 -2.4217553 5.063057 1.8709455 -0.5365034 5.305701 -1.3813651 0.017529204 3.8312654 0.34011102 -0.028158113 2.7100065 -1.1017834 -0.16199209 3.8909328 -7.8036065 -5.1177726 -2.733144 -4.7022896 -1.8643208 4.9309635 -1.8643284 1.4586225 -1.7266098 3.416346 7.896641 2.623749 -4.2295437 -0.5137563 -0.25002018 -0.74805146 0.077575035 1.68716 -4.694207 -1.5884627 -3.6786623 -4.2239904 1.1466131 -1.9186687 -1.2189565 2.5095177 3.06939 -3.5034006 -0.7105888 2.5415907 4.64669 3.2415712 -0.6229544 -3.6063728 0.7007263 3.4985943 -2.4225512 2.564859 -3.9071693 -2.3611712 -2.0571306 -6.506412 4.2224164 -6.6238856 0.98430705 0.97201777 0.11105414 2.4140873 2.3502333 4.0431595 -3.6649125 -1.0541642 10.646848 8.082008 -3.294921 3.8539217 6.1704597 -0.27668953 -3.408125 -10.408783 -5.6324635 -4.120181 5.690146 3.9180098 -3.7622662 -1.039744 0.5168416 6.8242044 1.5239327 1.8706179 1.6689205 8.173717 -2.070202 -1.0939145 -6.70355 1.004456 -1.2771044 0.9860418 4.1551743	12-hydroxy-1-oxo-20-norabieta-5(10),6,8,11,13-pentaene is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a member of phenols, a tricyclic diterpenoid and a cyclic terpene ketone.
56933411	-2.4206965 4.828989 -4.988095 -4.102932 -0.171184 -4.553115 -10.543927 0.102902256 -1.9973959 -1.9176396 8.041551 -8.4976225 -1.3547075 9.870252 0.63410693 -0.17568563 3.971238 -1.7854141 -14.361615 8.594453 -9.547118 -2.2798674 0.8272537 -6.2815423 -3.3222966 0.23769656 -0.9185036 7.9371514 1.3741176 -5.5067163 -1.0715451 -2.1247165 5.035938 9.702823 0.85845274 5.7273726 6.4734225 2.5754776 -0.002366364 -2.3086052 -3.5435507 -1.9836016 -0.83407885 -7.964413 -3.8280022 -3.540717 7.413716 -9.294839 1.8226366 3.0290527 5.7454467 1.0264513 6.7764993 3.9420722 2.2346838 4.049407 -2.517765 -5.1073966 -7.243761 -2.7946258 -0.67652255 -1.3864561 2.4096172 7.2128654 -2.9316506 1.0862534 3.9202864 3.5823207 -0.09629899 5.2985916 0.3896489 5.5986524 -4.132542 -2.0041835 -4.8806562 -0.84706795 -1.154882 6.107357 12.158775 9.142529 2.093535 -2.739411 -0.18081945 1.8221139 1.0078022 -3.5898612 1.9909457 3.5163307 12.978683 -2.124398 -5.1451054 -6.7444644 1.8258535 0.95113206 -0.86717606 6.104579 -0.7733624 2.0468187 -5.412231 2.8050146 5.1197505 -4.866985 -6.7994256 -3.0576057 0.31891945 2.0637999 0.9573029 0.91826624 -2.5822048 4.7984138 -1.8832283 -4.9012923 -4.9236913 -4.314261 2.334076 -4.0257206 1.2309374 6.083721 -0.26202136 4.3835535 4.804453 -6.701784 -5.019924 0.080174446 2.90423 -5.1620917 9.28543 5.3731356 -0.49891156 2.2889855 8.329302 -3.5680866 -14.073076 8.423418 10.792222 3.9187279 0.20543386 -1.9972017 6.098814 3.4827168 -1.5868948 0.24488425 -1.4983307 1.1114638 7.6811023 -14.601427 -4.1993303 5.9164333 -7.5859795 -0.2087917 4.7198644 -4.472729 -9.468306 3.8693342 -0.38065058 -2.7222886 7.3614926 2.5841749 -1.6383694 -6.069194 -1.6858435 -1.8550658 -7.111089 -2.382751 1.6696061 -8.582233 15.198134 5.0112367 -4.2859583 -0.25109923 -2.7809675 -0.36135346 11.077777 -0.824707 4.6740522 -7.0573325 6.193454 -0.31505045 -5.063704 -0.838176 7.6147914 2.5646315 -2.986809 -3.12565 8.583596 0.75862664 -9.744471 8.019344 0.7275169 3.0869346 11.304222 1.9843998 -1.8552126 -5.2944865 -1.6069613 -4.1330996 1.3196155 -4.78805 -1.0701635 0.73572874 5.689243 -5.6646676 2.2654665 1.0598189 -0.5430897 1.7939684 -1.4437764 -1.9115925 5.5381837 1.4550915 -4.2629366 7.7790794 5.7557364 4.913931 6.369329 3.6146176 -3.7992144 4.093681 -5.6339793 0.58060086 4.9160643 -11.950625 -6.825495 -2.4330325 -7.4052835 -0.33741897 4.989522 -9.093651 2.7813225 -1.942573 6.7392955 11.589175 1.9137051 -3.4285364 2.2312179 3.6803765 0.0030181855 3.0092087 -0.95816815 4.094296 0.34332532 -5.783 -2.9358811 4.977754 -2.7239482 -2.143581 6.2072163 3.3288083 -8.844078 -2.1251209 2.4263196 5.8712125 8.096758 -0.80122864 -8.336256 -1.8365775 4.556308 -2.1032343 4.2773137 -5.5245605 0.55744886 0.41961026 -4.050101 5.107041 -6.3272433 -0.79556733 -1.2531388 0.4550293 1.6476606 3.336834 3.8107738 -5.8401537 2.355359 7.695517 15.069431 -9.400431 1.7100744 5.7592077 -4.4033394 -2.2578192 -10.921784 -2.667939 -6.4107924 8.160119 3.4367752 1.451708 2.534752 -2.2565136 0.5383174 -2.5477529 4.4576607 2.8850496 5.8619437 -9.850976 3.7470996 -5.690474 0.8124875 8.666997 0.23745576 2.6147687	3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of N-methoxy-1-(2,4,6-trichlorophenyl)propan-2-amine. It is a trichlorobenzene, a monocarboxylic acid amide, an aromatic amide, a member of pyrazoles and an organofluorine compound.
86289142	5.34961 16.697363 5.6808124 -12.286608 2.569912 -20.493362 -4.9317317 9.205125 -3.9831934 9.313932 13.092299 -15.84759 -0.361761 0.39173734 -0.22314447 -6.7907467 4.4663706 8.422946 -29.95211 5.778915 -11.29852 -12.100707 -3.0696676 -23.46314 -11.581589 13.81307 2.1065784 19.988417 -9.805463 -12.849626 1.922023 -9.021437 -2.0757685 14.518271 24.910625 10.49541 -8.107264 27.925314 -1.8200766 11.808566 -9.38402 -14.320286 -4.6845965 -7.1982327 -21.49243 1.5469896 -3.4898362 9.174106 -3.4831705 19.959063 19.358412 6.8794227 15.846501 10.232532 16.871788 -13.461042 -0.4326878 2.1207914 -2.9580445 -7.974327 0.11894898 -23.513264 2.9670572 27.093893 6.053202 2.2207122 1.8067194 -0.46357524 8.722871 -9.424917 1.6778238 0.23333505 -15.208998 12.736075 -3.0898635 0.30332935 -12.278514 18.399029 4.253188 5.200729 -14.66881 -6.7361627 -1.0299988 15.074042 4.804332 -0.80271375 11.110611 7.0773864 25.918253 -15.179102 4.5661607 8.495662 12.361657 -1.6950386 -1.3056502 -3.4357574 10.347381 0.004555216 11.578736 10.009151 15.188637 8.341287 -16.3684 -2.2806222 -12.609792 9.755081 3.348006 2.3599885 8.187991 18.914532 -12.7128315 9.882217 -14.640683 -4.304924 8.154215 -3.0302405 -8.092375 10.502543 17.106182 19.218182 27.16596 5.7655783 -15.985296 -2.6755424 11.795052 -37.745102 22.592714 26.300982 -5.513518 19.878479 20.81411 -10.110537 -13.310531 14.519291 26.214006 -3.5381536 11.7314005 3.024587 31.155682 9.169165 -14.044271 1.7289848 2.1487234 9.283376 30.493181 -31.236134 -12.022133 27.913486 -22.20771 3.3352358 11.017243 1.933471 -20.258684 6.000604 -9.085832 9.813195 19.604681 24.433327 37.16653 -6.578567 -27.963558 6.826313 -14.830777 -12.74561 16.79246 -0.4536843 24.757687 20.654335 -15.146626 12.60571 12.919285 22.01615 1.2113881 2.413279 -4.831136 0.1280752 30.662775 13.378777 -20.836535 -19.429579 -3.0435998 3.461345 -13.401437 2.2288356 14.257913 5.655429 -0.77456856 -3.1922355 10.160619 13.712805 7.2079067 27.703724 -0.5451019 -0.15798424 0.39647996 7.2993016 6.38957 12.857013 7.9692917 3.9738986 -11.658341 -1.6267835 9.927217 11.460791 7.6242175 -10.956787 0.9291449 -0.081267245 3.1193414 7.0115366 -6.9427104 -0.7197046 6.6502447 -17.255863 -1.2278531 0.9092662 -10.961004 -3.7409146 21.39011 -9.443087 -8.692361 10.197772 -11.103419 13.713413 -34.4081 -0.47761023 -15.139261 1.350099 -8.592204 12.546905 5.2085166 6.40626 -8.54267 -8.613457 0.8628197 1.883695 28.567532 -1.8501929 -15.071663 -3.6808715 -4.45737 -5.0006676 4.7890244 -5.561306 9.917537 6.817789 2.0066972 -6.6397905 -6.9808803 14.604074 13.600369 -0.44567144 -5.3118844 5.3845496 8.383822 -0.8273746 11.687571 -20.732239 -15.57228 -4.732087 1.0844302 -12.319987 -0.48907626 -8.377016 12.7374525 -1.3191199 6.339382 -9.5319395 17.655653 -7.4464626 -9.699247 -4.752772 3.6184776 2.6829267 9.064192 30.589708 -8.333502 -12.932793 17.232435 -4.839539 -7.0626473 -2.438974 -7.475905 -3.8776007 20.00285 5.099669 1.9674933 -9.4699 15.670387 11.554883 15.350285 0.30438817 19.71158 -2.3083262 9.47324 -17.62629 7.31423 -1.8746797 10.705661 10.62744	1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as linoleoyl. It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/18:2). It derives from a linoleic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
9906942	0.15005383 8.959179 -2.935398 -3.5271063 -2.25307 -8.104543 -6.998533 2.8545086 -2.417238 3.6994328 7.024318 -9.642828 -0.4005227 7.425209 2.1492262 2.2911315 3.399704 0.88476205 -12.166649 7.70086 -8.27124 -4.7414494 -3.0447986 -8.437492 -5.11211 2.250149 0.529517 7.2786236 -2.1295226 -4.5039544 0.7251049 -0.08277779 4.197569 8.129407 4.4202557 3.9894755 0.27565378 4.658589 -0.11693403 1.7868357 -5.35579 2.874318 0.824819 -1.200951 -2.0385456 -1.2941008 5.2693624 -1.9249132 -2.1530914 5.4166965 5.8712335 -1.1364682 2.8931217 3.588245 3.1674101 1.9994121 -1.4638319 2.294354 -3.8989847 -1.0666717 -1.585471 -3.048702 0.6865668 7.650607 -4.7660565 -0.88207936 1.473494 3.4416091 -0.5323894 1.2444351 0.59437215 6.3822618 -4.2475386 -2.542454 -2.7032878 -1.3364382 -7.5420113 6.1360736 6.0437512 6.7830935 -1.88942 -4.713465 2.419649 4.349984 0.08369222 -4.4472704 0.6134126 0.03483516 9.1855545 -3.5500684 -2.2138264 -6.2132993 -2.407303 3.043986 -0.85643864 3.9494326 -0.6936949 -1.1620559 -6.085701 -1.639785 1.3503952 -5.852807 -7.9261856 -5.404704 6.4972963 -1.6876813 -5.466381 -0.9073232 -2.6394804 5.1947803 -2.6374683 -5.026677 -1.8873601 -2.7671244 7.128615 -7.5412927 1.3140044 4.6471725 6.2181473 6.642054 2.7723417 -0.23020446 -9.682247 -3.2946668 8.580982 -5.9397187 11.931927 6.8593707 -2.6741898 1.3637364 3.408209 3.0516715 -11.03782 3.6032567 12.691864 3.2457602 0.029327855 -3.7328038 8.615296 6.1629596 -3.4001296 -1.1226395 0.5839355 7.175321 8.992037 -8.182573 -4.0982504 3.9531355 -6.9310017 3.623563 4.057582 -0.2042036 -12.060591 -0.15431114 1.6603277 -1.3137429 9.051543 2.822297 3.798047 -7.1278434 -5.226926 -0.22326678 -6.226098 -2.2591841 -0.10645434 -6.378931 12.957233 2.866037 -1.8453007 -2.2685952 -4.339274 -2.0528357 7.7285743 -3.1386807 0.80329096 -2.3367016 5.2576613 5.3145695 -2.6271107 0.23438162 3.4929962 -2.429224 -6.337269 0.20530936 7.920793 -1.4974737 -3.8700624 0.3380557 0.8786268 0.5173555 11.322872 2.1988513 1.2962934 -4.5247035 -3.5701187 0.33085176 1.9268898 -1.3671553 -0.2992544 -2.3223624 3.4272892 -1.9136195 3.0812445 3.7832592 0.7094562 2.8275132 0.1386335 -0.5947815 6.29977 5.730886 3.271498 5.904538 2.0783088 4.6364284 7.648144 5.279057 -2.7648895 -0.61133975 -0.4909812 -2.330476 2.5945349 -8.664277 -6.068798 -1.0618907 -8.692344 -1.8722967 1.7593551 -1.8521848 -0.7745962 -0.7565474 -0.38918608 7.4712663 1.1885122 -2.9685743 0.41347408 2.6691496 0.26444727 1.4734993 0.04344204 -2.5744689 0.4031801 -7.674201 -4.480591 1.6377218 0.6818131 -3.6167371 2.4451654 1.1509781 -3.931668 -0.6572348 6.9856443 5.0595894 2.1837296 2.3057137 -4.302106 2.0199063 6.452814 -9.123399 0.47450006 -2.4024897 -2.6659822 -4.59778 -5.6688375 3.198265 -9.396004 0.12160995 0.6268021 -0.8744491 4.433037 0.71496165 1.0406668 -0.27207476 0.62987244 7.637442 13.957354 -2.912793 1.7103331 -1.1834779 -3.0826013 -2.6801574 -6.741823 -5.9892893 -0.667902 4.8383408 5.4972124 -6.430941 -0.05120351 -2.0959232 5.467587 -1.7514182 4.3171654 -2.9011407 9.086591 -4.7835593 -0.59173906 -7.1300507 -0.042989224 -1.0463084 3.638714 3.947494	Varenicline tartrate is a tartrate salt obtained by reaction of varenicline with one equivalent of (R,R)-tartaric acid. A partial agonist for nicotinic cholinergic receptors, it is used as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist and a serotonergic agonist. It contains a varenicline(1+).
71245406	0.053365257 6.213769 2.5373678 -6.491968 0.1274535 -12.748927 -0.9140203 3.9737206 0.8888306 4.453761 3.288968 -9.591153 -2.929111 2.5881476 0.92069674 -4.236226 2.3312776 0.5114285 -18.528324 5.2589655 -6.116404 -8.730259 -4.66318 -12.545904 -6.760624 6.9910655 1.749107 11.24769 -3.5882792 -7.0048876 1.6102369 -4.424048 0.98781705 9.283402 15.107999 5.419511 -5.6239195 14.232483 -1.2492559 5.8438916 -5.8671603 -5.756436 -2.0219393 -1.7096962 -10.058961 0.6157392 -1.6993967 5.3464465 -1.1435547 13.923177 8.554417 1.6451964 9.093516 4.6000147 9.2621 -5.520783 -0.6569481 3.3742306 -0.06672118 -4.264818 0.11787927 -11.982216 1.3055106 12.532355 0.5131143 0.6893248 2.0987675 1.5729141 2.6020446 -7.062381 1.4637322 2.5908477 -7.7446017 5.7433653 -1.9317396 -2.1217709 -8.102557 10.404677 1.1699445 3.044606 -8.925858 -4.0073075 -1.9391723 7.307946 3.71289 -2.0744503 5.0472236 3.5645566 12.943243 -7.0781302 0.47504532 3.4425693 5.357602 0.0653204 -0.4214889 -2.9871535 3.1925948 1.8908055 2.7616565 3.8474097 7.6631293 2.4744189 -9.999582 -1.6832951 -2.9188402 6.093511 -0.46511704 2.3630471 3.9251692 7.7754674 -6.8877625 5.7190013 -5.6602035 -2.986137 5.964144 -4.901688 -3.5530186 6.0868754 8.290757 11.809499 13.295293 4.1132827 -8.260931 -0.8859149 4.6363597 -20.72006 12.68772 13.056344 -7.5580406 7.8006945 9.1429 -4.4188166 -7.878136 8.182299 14.704994 -1.0781138 5.276509 1.1978061 18.200438 5.6306243 -9.039305 1.5136278 2.6481957 6.0359516 17.599514 -16.126408 -8.123349 14.60475 -12.912303 1.466169 5.7371097 -0.028080508 -11.716705 4.9155226 -3.1582062 5.5047483 11.550164 12.0949955 19.656153 -3.4445457 -16.252958 3.2676058 -6.65679 -6.7811317 7.5932436 -0.89727354 16.457209 11.20474 -6.752153 5.5819325 5.36584 10.828749 2.7463143 0.04947596 -2.8968015 -0.6003692 15.789333 8.494521 -10.943372 -9.936239 -2.7921243 1.2891146 -7.985904 1.2470158 7.2360005 2.7906623 -0.760612 -3.5632033 5.0788784 7.09254 5.9221134 12.591057 -0.9413349 0.5900055 -0.15765919 5.225072 2.9514923 6.056717 6.0015798 2.1189961 -4.5311494 0.9044527 5.2278547 8.099872 3.3689396 -6.688839 -0.33012262 -0.68062675 1.3058493 3.1208367 -1.7844701 -0.7397822 -0.6151491 -9.668803 -0.7889886 0.8162637 -5.5287232 -1.6676193 9.764444 -5.739603 -4.025244 4.789198 -5.0113745 8.305293 -15.772878 -1.6908274 -8.973589 2.002738 -3.378941 8.032121 1.6664242 2.511444 -3.2762103 -2.361498 0.0101935025 0.24526411 13.913096 -0.18879914 -9.566993 -3.1497967 -3.9127572 -2.943325 0.9860611 -2.4566379 5.925758 4.1017456 0.5576597 -4.6547246 -5.380579 5.3170424 7.5681114 0.42780823 -4.072819 4.567358 4.8101187 0.98368925 6.4390535 -11.576259 -8.187546 -1.2134607 -1.782587 -7.167903 0.15743111 -2.1652765 4.573621 -0.4414647 5.8193336 -3.4657292 9.030625 -3.6908128 -4.651637 -2.4439607 1.3526759 2.6749818 7.24204 16.177551 -2.8177881 -5.0944815 7.0611258 -1.9776464 -5.062757 -0.400303 -1.1519274 -1.9856664 10.59837 0.1701864 -2.5610342 -3.3315659 10.884645 6.808365 7.7860346 -0.9766371 11.980286 -2.396849 3.6675606 -11.55263 3.095687 -1.5330726 6.636005 5.2844763	(9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside is a long-chain fatty acid that is the 17-O-beta-D-glucoside of (9Z)-17-hydroxyoctadec-9-enoic acid. It is a beta-D-glucoside, a long-chain fatty acid and a monounsaturated fatty acid. It derives from a (9Z)-17-hydroxyoctadec-9-enoic acid. It is a conjugate acid of a (9Z)-17-hydroxyoctadec-9-enoate 17-O-beta-D-glucoside.
5478893	0.09613394 4.6916265 -0.32214257 -3.0052161 -2.0598927 -7.07376 -3.8160605 2.751221 -5.02061 3.7246997 4.5745435 -3.4070258 2.4338481 -0.036697753 1.6106406 -2.7379212 2.8630311 1.3092455 -5.8823647 3.36479 -2.1628017 -2.77532 -0.13528992 -6.5089283 -1.049077 0.29956412 1.6713781 6.33689 -2.3995242 -5.142145 -3.149972 -3.0678022 1.0563004 2.7440364 1.8993032 4.8415833 2.3412874 3.0890605 0.9798873 4.5963993 -2.2961547 1.4573379 1.3054918 -1.7098473 -4.011433 0.22743927 2.9248176 -1.2940714 -3.3578978 1.2998865 6.4314528 1.5535591 1.769866 2.9796093 0.00030560791 -0.87815374 -2.1591175 -2.5294282 -1.5605924 -0.3892631 0.7402466 -1.8478978 -0.15061694 2.5681338 -2.7258852 3.1518013 0.6231717 0.78581095 1.052242 0.2905435 2.4718525 3.7550597 -3.6815312 0.42269892 -2.05003 -1.804796 -4.739938 2.3212032 2.706019 4.8076553 -0.5980353 -3.3264954 0.60037714 2.571003 0.32555306 -2.8973858 -1.4101104 -1.0784265 3.5518224 -0.3376157 -0.35128444 -2.236761 1.6028738 3.2632363 -1.002929 0.24391942 0.30070186 -2.3410196 -5.685353 -1.2291166 0.007502243 -1.6001842 -3.6897085 -3.028177 -0.08792396 0.21664757 -1.3734496 -2.6673858 1.1814796 2.0154324 0.28879404 -3.1306121 -5.9006295 -2.2360716 2.4215388 -1.3494978 1.6941857 4.040385 0.66864026 4.400023 1.3037144 -1.6529826 -0.6654323 -1.6869224 4.332665 -5.0703096 4.6051455 5.581537 -0.82915676 1.6968379 4.4771132 -0.5679953 -6.161657 2.597454 3.8551362 1.0871193 -1.7130574 -3.1880097 4.320098 3.251722 -0.47205108 0.24796343 -0.32613966 3.7644744 7.0541873 -7.3806553 -1.793631 2.4531233 -2.3864481 1.0505149 3.7000518 -3.5558333 -6.745794 0.7006012 0.79466945 0.17632437 2.632328 0.8374505 3.6599283 -4.6930366 -4.738896 1.1956807 -0.16173247 -2.609453 2.5432715 -2.5802855 6.941433 4.4964414 -4.303962 -1.5841255 -1.2283125 0.9930339 3.9574878 1.4718057 1.6765671 -1.4940778 5.2795277 2.048289 -4.1156316 -2.4814332 6.0897408 -1.3948855 -6.0160813 -0.11000839 2.632622 1.2502928 -6.853348 1.5392594 -1.1780092 1.1311135 5.440828 1.0734369 1.8241844 -2.2181718 -2.8826966 0.7079176 6.2903895 1.2700217 0.74306923 -0.14853492 -2.85326 -4.473177 0.9555438 2.9205556 -0.081784636 -1.2265586 3.2721777 -1.7857355 4.861342 1.9157023 0.079844594 4.304957 2.9014626 -1.3513006 5.4162445 -0.6611072 -3.2659984 -1.8806092 2.4301882 -1.6712359 1.1757401 1.2838304 -5.630411 0.32224834 -6.9096155 2.9460075 1.1656996 1.2778963 -1.2838234 0.3617459 2.4901135 5.3726106 -0.92266655 -1.8788111 -0.40152013 -0.22808354 -0.16373916 -1.9453157 -2.4423387 -2.3728483 -0.65126467 -1.1723708 -2.3992457 -0.0710393 -1.1493784 -2.9779 0.46086836 0.68293834 -4.5390806 2.4745257 4.256131 4.0816865 0.34025615 -0.3810079 -2.20919 -0.77227247 4.3724284 -1.7474408 -0.05845561 -4.5605702 -0.14034617 -4.370043 -3.2339466 -0.7641554 -3.250237 -0.03359943 1.614324 0.77974033 1.7030879 -0.25644097 -0.65159816 -0.40497583 2.5506938 5.8585463 3.3199394 -0.48506886 -0.2381011 2.3592288 -0.95457053 -0.7338078 -5.713226 -0.119753055 -1.2454507 2.020604 0.9149533 -0.10529727 3.1059647 -0.2161073 2.4417026 0.4759276 3.88392 0.45561185 2.137225 -1.5750111 1.025371 -2.2321749 2.0461593 0.037008107 2.4810548 4.009956	2,6-dioxo-6-phenylhexa-3-enoic acid is a dioxo monocarboxylic acid that is 6-phenylhexa-3-enoic acid bearing oxo substituents at position3 2 and 6. It is a dioxo monocarboxylic acid, an enone and an aromatic ketone. It is a conjugate base of a 2,6-dioxo-6-phenylhexa-3-enoate(1-). It is a tautomer of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid.
91825745	4.7975426 5.0075393 -0.802846 -5.6708093 -4.361072 -8.453962 -5.7330766 0.039551497 1.9947852 9.404136 5.529493 -9.248472 -2.3316693 11.447587 2.1828372 1.4784423 7.5287423 -3.872559 -11.786331 7.045456 -9.986105 -11.004847 -9.955248 -4.0780215 -10.440073 4.438466 1.9012783 17.498728 -1.3888175 -7.0381484 2.4572988 1.2769494 -2.8141732 7.1420283 13.616006 1.8103547 -3.5135314 5.9864264 -7.6146574 1.6403384 -6.1152067 -0.04455848 11.104619 -0.7187809 -3.4196284 -3.3958209 3.2976015 0.32688063 -1.9184674 9.390108 6.3290567 -4.074214 7.071794 -1.5917562 4.3291235 4.4965544 2.109712 7.828191 -0.88798815 -1.1352925 5.770031 -10.869726 -1.0100752 13.264465 -3.62291 -1.8900702 3.706961 4.4313703 2.2028844 -5.3586144 -5.238635 3.476709 -7.389807 -0.22711104 3.6688457 -6.023346 -3.433214 11.431317 3.9319012 4.8150287 -5.0960712 -1.5379381 -0.3808994 7.6382313 4.3015485 -7.5921125 7.7603407 -3.2194238 15.749745 -5.005667 3.7698703 -1.8531585 -1.8472753 1.3623981 -1.437926 6.23714 -1.1709338 3.0554016 -4.6526413 -0.83444774 2.1633997 -6.7891865 -9.812372 0.045891598 4.6940413 4.7372646 -8.560029 -4.8174567 -4.8434534 8.583347 -10.265196 1.8644679 2.713107 -0.4077363 7.732943 -6.920827 -1.640441 1.0145904 7.3252892 9.951552 6.5759144 4.138499 -6.207091 -2.3383858 6.70343 -13.976299 11.20213 7.706881 -6.8511243 8.130339 6.6321993 1.4397964 -11.531967 2.7467813 10.415755 2.9119673 5.5670586 3.7749937 12.958417 6.9643216 -9.005775 1.9495778 1.609338 5.634371 4.3825917 -9.903934 -6.6093717 7.3660145 -7.5873485 1.722306 -2.3416963 -3.2049205 -9.315453 4.449476 4.7854595 -2.1551929 8.33596 6.8562374 9.821084 -3.463273 -8.271379 2.2074013 -7.459988 -6.1824746 -10.06469 -2.0342937 10.648621 2.5282903 -5.9048443 -1.7881124 0.51231873 7.0128055 1.1727307 1.4829094 -3.5633056 -3.9934485 3.6431987 11.041702 -5.8580794 -1.681456 -2.9856596 6.5839734 -7.9790497 -0.0009909458 7.2135196 0.89096 -0.17744349 -0.3128479 4.4146175 5.1108065 7.647261 9.834077 4.093025 -6.4500356 2.558688 2.6628711 6.2606096 1.5114657 3.3704548 3.920317 3.2920337 -0.13526295 8.282869 9.730022 4.9698367 4.5243616 3.186587 -1.2770112 2.5354636 6.6330237 0.6262122 -2.3540077 -7.4095716 -7.1771092 -0.6730454 3.7609031 0.2726587 -2.6523442 1.5136774 -1.4240091 4.0086236 -5.541229 -5.087998 3.135288 -2.1972132 -8.306524 -6.215029 2.6071272 -0.5593803 7.341794 0.11785382 -0.5477129 4.3648295 -2.517927 3.7484367 2.1982553 6.722249 0.8774737 -1.354724 -8.747283 -7.551425 -0.9102801 -2.4258714 1.6948515 -1.9350028 1.2962142 -2.2198944 3.817935 -3.5435936 -5.025316 4.5189514 2.1433804 -2.69831 4.6285276 0.6918981 6.8224535 6.2737384 -5.9610043 -0.4587438 4.3648763 -7.3260784 1.0473994 -4.5742893 0.40371174 -2.5820634 -2.7833154 4.0738325 -2.5848892 6.740453 -1.9281399 -1.491124 -2.6527953 -5.2580447 5.873634 10.711072 0.73709387 -1.0181208 -1.9916224 0.7766112 -6.215437 -9.647949 -3.2607853 0.5710472 1.4735034 4.2362475 -8.51376 -12.089227 -2.3558197 11.2564 5.2114806 4.051044 -0.9838785 15.254889 -1.7392757 -4.2461395 -15.663314 1.1273391 -3.2603657 3.0579338 6.083078	(25R)-4beta,26-dihydroxycholesterol is an oxysterol that is cholesterol which is substituted by hydroxy groups at 4beta and 26 positions and has R-configuration at position 25. It has a role as a human xenobiotic metabolite. It is a 3beta-sterol, a 4-hydroxy steroid, a cholestanoid, an oxysterol, a 26-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.
440409	-0.9197679 3.4065418 -0.9931243 -2.1473906 -2.4651048 -6.534495 0.30931583 1.6690371 -1.4480615 0.6534852 1.5623139 -5.0416017 -0.1490292 -0.72484875 -0.80588347 -0.3686729 0.37371513 -0.4208526 -6.657325 3.7212915 -3.656389 -4.8214025 -0.71373034 -4.5996943 -2.004622 0.7759248 1.5186186 2.4616451 -2.000193 -3.9295862 -1.0028349 -2.2706494 0.6519512 4.3477335 1.6630962 4.2363524 -1.3828355 3.8487344 0.19334115 5.619254 -3.4732652 1.5795504 -0.6117662 -0.41151616 -4.140337 1.1507081 0.3378973 1.3353795 -2.1675193 3.4417353 3.212261 2.326917 0.06606834 2.7001529 2.8553245 0.8650594 0.53699845 1.8014258 0.60011387 -1.7484815 0.14345092 -4.043229 2.5732656 4.202932 -3.2971346 1.8536334 3.512732 1.3318107 0.7677656 0.6587243 2.5693815 3.584552 -2.8904068 -0.09198394 -1.7696317 -2.2096152 -3.0347443 0.61278754 0.33738524 3.2443888 -3.4459689 -3.284616 -0.92599285 3.375461 1.9465237 -4.18581 -1.6115406 3.2186666 3.3554316 0.4556144 -0.31346276 -0.7897522 -0.19331391 3.4074135 -0.49140698 2.5266724 0.25604844 -1.4614291 -2.889674 -0.6001515 2.1217363 -0.27045697 -3.3151443 -3.6146357 -0.91825956 -1.4449224 -4.25266 1.791231 -1.2827301 1.7412736 -1.0793978 -2.534483 -2.7043133 -0.27768847 0.3159587 -1.1291828 0.5816014 3.5385735 1.468638 2.7841702 0.52185047 1.0001677 -3.4165955 -2.1413767 0.30864492 -1.5798392 4.6160297 5.64247 -2.3121288 -0.26393813 3.1348293 1.6654899 -4.0119133 1.9438131 4.411689 -0.20168932 -0.79818267 0.30671975 8.701019 -0.43469244 -1.8059504 -0.18120822 -0.29338378 3.4386008 6.3395085 -6.471443 -2.2451978 2.34485 -0.26564077 1.1785771 0.4348591 -1.3186411 -4.6979914 0.8368669 1.5063543 1.8114007 5.750018 2.8108294 3.792358 -0.38801482 -5.2273946 0.9275902 -0.43491447 -2.7331738 -0.43700796 -3.602198 7.3845105 1.9907738 -2.520964 0.64034116 -0.6153654 3.022986 2.8663032 0.8840477 -1.2361487 0.20686829 7.594495 5.0064397 -3.6905963 -4.824388 2.1668267 -2.8202515 -5.583918 1.8419411 3.071172 1.8841156 -2.854461 -0.079204 2.8121407 2.3743372 4.9899526 4.2873034 2.7250192 -2.0915976 -0.8065576 1.1906607 3.4567623 1.7549084 0.70176214 -2.1220148 -3.9742062 0.8208323 0.990384 2.824538 -0.47530904 -1.2361866 2.3735468 0.5987157 3.3045418 2.4152143 2.3538516 0.21629636 0.23981567 -0.1104075 3.6495707 0.13216954 -4.643408 -1.9271656 4.4573417 -0.73961806 -1.5658255 2.9554918 -2.7948544 3.7721934 -5.894921 0.052702934 -2.797628 4.1950173 -3.1917462 2.6342824 1.5325466 2.8275342 -3.1391017 -0.7421411 0.9765961 -0.21593195 1.9388441 -0.27991328 -3.0569458 -1.5630292 -0.46642533 0.5501974 -0.40798175 0.604933 2.1194816 -3.242739 -0.9913969 -0.8756883 -3.2721395 -0.555544 4.9292107 1.8012862 -2.7025223 2.4178102 -1.3792275 -0.4777216 3.3744872 -2.043867 0.13242894 0.94993603 0.8488416 -4.2024693 0.018855112 -1.303188 -1.0080893 1.0011034 3.2610972 -1.2717752 2.7061596 -3.5413768 -0.2855494 0.4098293 1.1568031 3.3527906 4.210227 2.0322485 -2.0935807 -2.7984955 -2.0376458 -1.6607893 -3.1668973 0.30132836 1.85057 0.46599114 3.7040749 -1.2879368 0.53724736 0.19461758 2.538157 0.22205223 5.7449656 -2.9138427 3.6963234 -4.036445 -1.9301938 -4.7528706 -0.9872105 -0.96543473 4.9363995 2.4436178	L-threo-isocitric acid is the (1S,2R)-stereoisomer of isocitric acid. It is a conjugate acid of a L-threo-isocitrate(3-). It is an enantiomer of a D-threo-isocitric acid.
91666335	2.3383794 11.830244 -2.5461516 -1.0810478 4.829969 -12.856663 -10.361557 6.4181404 5.1254706 7.1237035 6.4200363 -11.173393 -4.634972 12.098 3.2335443 -3.6806376 2.2853532 -0.21666598 -18.98507 4.9747524 -7.540503 -6.355612 -16.366594 -7.6774125 -7.658835 5.58124 -3.124447 8.14423 1.7236083 -7.3327913 4.9207335 -1.3452138 4.871658 10.087466 14.138655 0.044997618 -2.0168257 9.229061 2.6362307 -4.774717 -6.788768 -2.3446345 0.21986824 1.7305436 -9.763668 -1.8757073 4.2570314 0.6682198 -1.9371091 7.4608917 9.507706 -3.8785558 7.463917 7.5862536 6.7608185 -3.998052 -0.32481283 -0.9057879 -4.8287315 -5.0955553 0.5382611 -8.138516 2.7187333 10.721458 -4.086346 -2.439497 2.0598059 5.3375983 -2.288474 -0.433077 1.2633805 -1.5728275 -6.239127 0.6711014 -0.72454655 2.725578 -7.2020693 6.9865274 4.807431 2.764101 -6.2525854 -5.840355 2.9994256 8.53347 -2.7311895 -1.1776574 6.680762 0.9249827 7.584729 -7.9214106 -1.3485394 -0.9322095 2.499921 -2.7302332 -6.6781116 -3.134792 3.4217334 -3.9408891 1.5350704 1.2638627 5.042702 2.6076965 -10.570311 0.6260699 5.829421 2.6498373 5.8852463 4.0922112 2.0334742 6.84976 -6.0615134 2.2895598 -2.4467864 -4.9090123 13.220629 -6.779471 -1.918604 2.1131067 15.572345 10.738059 9.830549 1.5703307 -15.414715 -1.5873107 9.0842705 -12.327303 17.59329 6.562282 -5.0028524 8.225454 2.5982134 2.445299 -9.92927 9.392084 18.560524 1.0970987 6.3720374 -0.03453357 13.620559 11.115378 2.8714478 -3.9408267 7.123102 10.220213 11.419029 -3.0934122 -6.701064 17.43479 -16.963291 -1.1312282 8.702728 1.4305824 -12.296591 0.4548879 -3.0897558 0.8389479 11.681036 8.807821 9.365963 -6.2293 -7.954481 -1.3065456 -11.850993 -4.646368 5.8973813 -7.746131 18.93285 7.7888036 -5.221229 -0.9908792 1.5498943 -1.1751624 8.488953 -6.5682054 1.2481626 -1.2201613 8.91741 1.1743608 -1.1604041 1.5619888 -3.6623769 -0.9247865 -2.7006266 -4.2813005 8.751144 0.7485735 0.69960135 -5.1355696 5.0019655 -2.2584295 12.379115 1.0267196 -4.6430917 0.49499267 -6.5838847 4.055322 -4.1620345 -2.4937124 5.1358395 -1.9440553 1.3911786 -3.947624 3.927883 10.115573 4.7767115 -0.7676887 2.679965 -6.3083806 5.9617567 2.8685687 -0.003399618 3.4159994 1.8417958 2.2075868 0.38088617 7.8841043 1.3474661 4.632029 1.6987003 -5.1458645 0.5349328 -14.340284 -5.1850266 4.154421 -10.375799 -5.842637 -2.9764395 -8.96115 0.5908476 -1.7907856 -1.4754503 3.5699482 -0.5985096 2.4427314 -0.031753473 2.614283 8.829371 1.7733489 -1.7674158 -1.2360368 2.1918406 -10.982241 -6.7729926 0.29546314 4.7612863 -1.2159528 6.9546046 -4.3478227 -4.4459047 -2.8104258 11.181481 2.8539536 4.191986 5.371075 2.7105653 5.393531 4.463364 -15.714978 -6.9905767 -5.573987 -3.4318733 -4.565982 -3.1841698 1.889167 -0.47812727 -3.4480803 2.836608 0.62817305 7.51959 2.5323439 -1.2286174 2.1236162 6.323445 3.5992773 15.540025 3.964232 5.278698 -2.9135392 -1.8112044 1.1465725 -0.569909 -7.0440154 -0.7990283 1.2404877 6.4539986 -6.6620994 -5.7254663 -5.512277 4.132774 -2.05913 6.5771494 -0.46233842 11.124221 -4.0690618 4.412603 -10.855444 2.3430977 -0.8789454 1.7030246 1.2888691	8-(6-aminohexylthio)-cAMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylthio group. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a primary amino compound and an aryl sulfide. It derives from a 3',5'-cyclic AMP.
72193810	7.607045 23.057365 5.1357493 -12.180254 9.961626 -28.309444 -3.987182 20.480938 0.7249378 15.259735 18.032492 -22.185152 -1.1890024 5.2452555 3.8205466 -10.913997 4.5189033 4.223637 -40.1995 13.358025 -24.722149 -20.902905 -17.925274 -28.218548 -17.833645 14.1795225 4.645806 24.18502 -12.227421 -17.489307 1.585044 -4.1246486 2.434365 20.558645 24.171326 12.913249 -1.5743757 31.682938 -2.7012477 9.631797 -15.030893 -7.476461 -5.8688993 -8.925258 -28.026136 -0.85325396 4.1636314 3.5281348 -2.1920917 16.795876 25.568113 3.5878627 16.689009 15.377693 22.207964 -12.358228 4.9323163 -1.5015502 -6.952036 -15.981906 2.6373286 -22.881922 13.291991 27.94422 1.6222486 -0.8195158 4.4226723 0.25303528 7.221333 2.5768588 -0.17470147 5.12446 -24.1759 15.927854 -2.502562 3.7767713 -17.236816 14.53208 6.442666 7.4522543 -15.489407 -10.844957 0.17833212 15.191672 4.218058 -3.9886622 16.536898 9.159342 27.284071 -15.074163 -1.9523523 4.542084 12.128078 2.158998 -4.6558924 -1.5592059 14.672989 -3.193241 10.979793 10.880446 15.474355 14.017702 -16.316256 -2.85625 -8.531635 2.7159998 2.739338 3.352786 10.386733 30.154394 -21.974136 1.8594732 -18.85067 -3.7797298 15.259388 -4.6216416 -3.9671378 5.9036846 18.651026 21.905096 27.130705 3.4125347 -32.807014 -1.1428831 13.6109085 -33.11799 33.875774 24.31577 -3.3129773 24.950634 23.814741 -5.7754116 -20.957003 22.917793 32.273273 -3.2890368 11.975145 3.529496 38.537537 13.994465 -8.862543 -4.4803133 4.75979 20.928492 37.2283 -35.62727 -11.544404 35.53609 -30.780859 5.7941384 19.67121 -0.14069468 -28.952333 7.3502803 -13.45129 9.835889 25.664822 30.354504 36.40785 -11.652728 -21.78314 2.7433867 -27.585196 -16.529043 15.512919 -9.157569 35.608246 19.705505 -18.68717 4.5768514 10.021644 20.008793 11.047581 -6.081475 -1.0742121 -6.765335 36.60471 13.73623 -14.69852 -17.295332 2.5548651 -1.5437312 -11.029219 -0.6959828 22.297363 6.471164 -3.8776922 -3.8473897 8.969482 7.3942423 17.627583 23.203398 -0.50171727 -5.081177 -5.625486 9.411944 2.667431 3.0938456 2.4705474 -0.64629877 -14.392688 -11.595575 15.402985 18.581533 5.213083 -5.1124315 2.9855206 -3.612853 11.863782 13.675181 1.1909485 3.6580603 5.594346 -4.9296613 0.42095417 11.046744 -13.194124 7.2095327 20.351528 -5.959939 -7.1532087 -3.4122462 -11.649268 12.424979 -33.78206 -8.236961 -11.0238085 2.3362057 -4.8883224 6.1483674 -0.89217705 14.30326 -12.408176 -9.255872 0.11606109 1.9869882 28.067535 -2.7484012 -7.450604 -3.5915294 4.8971496 -3.381562 2.2704527 -7.726947 16.31396 1.9249511 3.449615 -12.098508 -7.922375 5.419396 19.653276 7.0851665 3.9140856 3.7089636 -2.1697037 5.3421626 9.803388 -27.807947 -12.138117 -5.942913 -2.2142937 -14.677238 -4.4032173 -6.914643 11.936865 -3.9597273 9.202154 -4.697719 16.16333 -9.246799 -4.9094367 1.6275388 12.676358 -0.53641474 22.61051 16.065376 -8.185832 -17.999186 7.2091084 -2.4408238 -3.6091783 -8.064282 -10.494883 -1.635299 20.410007 -6.3199215 1.4992937 -6.3073006 14.544462 -0.7025058 20.965805 -2.079592 20.248177 -6.2351985 5.279366 -25.557566 3.4631293 7.6003165 10.749237 12.568519	(3R)-3-hydroxytetracosanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R)-3-hydroxytetracosanoic acid [(R)-3-hydroxylignoceric acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R)-3-hydroxytetracosanoyl-CoA(4-).
86289444	-0.7269236 5.1284885 -2.433343 -5.9543695 -2.4480119 -8.376429 -3.9536743 3.9371648 -1.5878377 1.6472555 7.611191 -10.003664 2.0264611 7.1736426 2.8222396 -3.3190572 6.3160496 3.2013645 -11.871055 4.002287 -3.1143632 -8.68097 1.4671373 -8.5194 1.3706654 -1.1758842 0.7623861 10.395957 -3.4118946 -7.204381 -2.0570076 -3.7800891 2.6358829 5.261497 1.6821474 7.8229136 -1.0314071 5.9585915 1.3192011 3.4920914 -2.0876908 0.3696267 0.3538292 -8.725615 -1.6183072 -1.6230369 6.604621 -3.137123 -0.49944305 6.290717 8.738047 0.72223604 4.122139 7.9499545 -1.0073586 0.71029717 -4.3267016 -7.62146 -3.1306934 -1.610697 -3.2415285 -2.8452635 -3.062106 2.576137 -3.64561 1.7063566 2.6469514 4.938438 -0.9237141 7.5038047 3.7103674 0.96463776 -3.3868594 -0.29474312 -2.572309 -4.899219 -9.389974 9.690085 10.493414 12.109308 -1.4174474 -6.9972124 -1.006629 3.3349602 2.4330451 -1.59702 -1.172528 -1.9856409 10.042717 -4.071542 -1.6214123 -1.2160692 -0.11775653 2.5224705 -0.11359893 4.112654 4.035626 -0.71392167 -4.2696066 -0.44774398 -0.0002598241 -8.0635195 -10.07633 -4.7004256 2.3336697 -0.8673552 -0.34538203 -6.0176816 1.3134158 3.0827246 -4.0415745 -4.273434 -7.292491 -0.8661097 6.741425 -1.3438505 3.7966158 0.69073683 2.7268863 8.301577 7.2935905 -2.0947406 -6.1761737 -2.956767 8.639839 -9.088797 9.4148245 7.0002074 -0.79900366 4.735067 8.923154 -0.3913281 -12.004475 4.994385 12.108041 5.8819847 -0.98001534 -2.4082959 9.0611 10.691476 -5.15578 -1.6457573 -7.12434 4.777338 10.726943 -10.316845 -4.338814 2.712699 -7.117651 2.2667587 8.75234 -2.7025182 -17.179075 2.6990333 -2.5726225 0.64763224 8.895472 2.9079566 2.074396 -8.521648 -6.92127 1.4622191 -3.9097507 -4.8939843 7.5434833 -6.498171 12.539159 6.9831185 -6.918424 -2.4176874 0.40602905 3.839412 7.4772 -0.7996401 0.17448343 -2.0627213 8.791939 3.7938857 -3.7566607 -0.06101422 8.102036 -2.623108 -8.964899 -3.2588522 3.4556544 -1.6560302 -10.557302 7.82117 -0.4754702 1.4973735 4.625865 4.123095 2.762195 -1.1650902 -8.322354 -3.4898753 6.8897448 -0.9921393 -1.095728 -0.77449775 -3.5906255 -10.119763 2.1943038 4.658791 -0.14092174 1.05992 1.5488436 -2.2676024 6.354969 3.8665357 -1.4020516 8.354432 3.2244432 -0.516512 5.497739 -0.025125079 -3.5356903 2.0025403 2.661932 -2.0783646 1.6542206 -2.1940515 -7.052426 2.1395738 -11.066419 1.4560066 6.852281 -2.3746068 0.58688855 -6.304089 7.1390114 9.926926 0.5029268 -5.66191 -1.3967766 0.40198332 0.58901376 -1.7808045 -0.0023732819 -3.0015924 0.33701816 -6.0412674 -6.9801283 0.06292401 1.1016574 -6.001478 5.030616 0.82328755 -3.8703873 0.703267 5.336594 6.121379 2.3061373 -2.6927464 -3.2823312 -1.990464 5.6072903 -4.7602882 2.4216075 -8.8842 1.3545289 -11.110417 -4.8502474 2.6531768 -3.4448628 1.4193813 1.4492114 1.69798 1.6366224 1.4213806 2.3696268 -1.8253603 4.3070602 13.901956 10.039065 -0.7828052 2.7553437 2.058579 1.1878741 -2.7230828 -13.022961 -5.452975 -6.225493 6.660438 7.0111556 -4.6723404 5.8707266 -1.2902327 8.388045 -0.43808195 4.968317 1.5426012 7.9322114 -4.076519 3.0144758 -7.8495164 6.0253916 0.35924095 3.2320304 10.3042145	Methyl aklanonate(1-) is a phenolate anion obtained by deprotonation of 1-hydroxy group of methyl aklanonate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a methyl aklanonate.
71464687	-1.9263283 7.791458 -1.1858745 -13.291302 0.4336316 -15.529747 -3.773641 8.046691 -7.851845 3.2243662 5.7799234 -12.918965 0.358013 -5.189497 -3.101985 -10.070417 0.17910334 -1.9659534 -12.744742 6.1206427 -10.888169 -7.5639396 -5.0170546 -11.367878 -3.1013083 4.286869 6.3743153 6.2460837 -6.9867496 -12.946641 -2.452362 -6.360424 2.7305713 10.597605 2.876664 6.9295964 -1.6892451 7.3542476 2.301843 14.982389 -6.2945166 0.86091983 -0.8826096 -3.1652174 -18.057577 -1.0841361 0.046154246 4.556344 -6.3101997 9.533052 8.637406 4.3167257 1.3128562 8.431656 6.0377326 -1.1834029 4.849223 -1.526224 -2.7175758 -3.555007 -0.08499125 -5.618847 9.353896 5.604675 -9.486764 8.429744 6.6588755 3.5583324 0.45199 3.268534 2.811406 10.255432 -11.982011 0.93397135 -6.6824217 -1.5325836 -6.356894 -0.1753847 2.4771972 12.227413 -10.397847 -9.458616 -5.041496 8.2236395 7.238446 -4.839247 1.4211991 7.206241 7.846724 0.9960953 -2.314696 0.19884779 -1.9971133 7.465139 -1.5659863 1.0273013 1.0650856 -2.987863 -9.304523 2.6355207 3.2553265 2.9446168 -8.196241 -8.238849 -0.12326053 -3.7535279 -2.4254594 -1.9173473 0.0101859495 8.46372 -7.976334 -6.791203 -10.784216 1.779829 3.628328 -4.203759 7.2011585 7.278861 3.2650445 10.092394 4.3015018 -1.3956612 -8.831817 -1.3992972 7.267872 -11.249288 13.62161 16.252672 -0.14202186 2.365197 17.29857 1.1589402 -10.274512 10.356302 10.090587 -2.3820965 -5.5129056 -2.9086077 18.684523 -0.04555037 -1.9691823 -4.4244843 3.78265 11.151658 16.843859 -16.738527 -3.5628204 7.8186445 -12.029718 1.6286726 7.8163266 -3.2597492 -11.0590315 3.4578607 -1.863596 0.38866314 12.41757 6.4903827 11.858635 -7.428747 -16.022928 0.063521355 -5.104195 -10.677223 5.370879 -11.203814 19.747831 6.5351815 -8.46607 -0.18743226 -4.183328 6.4619308 5.7773504 1.7110264 1.4370726 -7.62837 19.409306 12.561604 -16.686523 -18.940285 12.628332 -4.177975 -10.249731 5.1026506 10.66413 6.3900604 -7.676766 2.367105 5.6191897 8.759138 15.271619 9.93465 3.0838616 -8.5534315 -8.311535 1.9430516 6.928996 6.6327925 2.766124 -3.1048985 -10.110054 -9.446988 2.712517 8.435794 -1.4519856 -4.878991 8.304128 5.2285028 9.575083 8.360454 1.9453014 5.281777 1.8354892 -3.6151366 7.8165855 3.7179577 -13.102461 -0.4381615 7.978016 -0.12088449 1.4418056 2.5897324 -10.689491 4.7244725 -17.715935 3.0844383 -1.8576818 2.4100633 -11.329394 6.71249 0.3949008 5.6399856 -11.997671 -6.1205177 2.6274383 5.784386 8.8407545 -1.7825462 -0.7203425 0.44449675 5.5969033 0.9534083 -3.5291758 -1.213365 2.018307 -9.259785 0.93744135 -1.0913104 -7.784688 5.0945077 12.436309 5.8575263 -2.7845526 6.0549703 -5.434593 3.4211419 14.134961 -6.8973737 2.9162183 -6.1154833 2.163708 -11.546282 -3.2438986 1.0366791 1.6458808 1.1453649 4.4230566 6.2747326 9.848526 -4.981566 -5.269561 1.3406222 7.669957 10.10736 12.308255 -2.348865 -1.5701268 2.76466 -4.543505 -2.6726542 -10.501167 -2.414023 -1.1366234 3.6549742 10.44898 -1.7426666 3.3473763 1.1143502 7.120594 -4.2791224 16.531616 -2.3552814 8.430451 -4.7050138 -1.6168431 -10.766537 5.1048217 1.220959 7.754666 8.040154	Glu-Phe-Gln-Gln is a tetrapeptide composed of L-glutamic acid, L-phenylalanine and two L-glutamine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-phenylalanine and a L-glutamine.
12894	-0.7392968 4.023574 -4.2265215 -2.6266239 1.4372351 -4.351381 -5.5359087 4.3100357 -1.4738336 2.6302652 6.1297336 -6.578257 0.9449791 7.8620586 3.488733 -5.1085587 1.6432173 -1.179257 -10.132687 3.8417091 -4.7893443 -2.7664752 -0.90869796 -3.3910785 -0.7205287 -0.835953 -0.44570956 5.12515 -3.7410119 -4.3512793 -0.69280887 0.44346988 2.36408 6.599037 1.0815929 5.498364 1.1979349 2.6214523 1.3866204 -2.241856 -0.17047434 2.1547973 1.5259362 -2.3411205 -3.8948617 -1.4739363 7.424653 -3.8595386 -0.5209198 4.4457307 4.201161 0.7113813 3.555532 3.7583928 -0.81125927 0.9712826 -3.196349 -3.667641 -4.18052 -1.8958658 1.6751199 -0.8487111 0.7849353 -0.061739847 -4.3567524 1.8982865 0.21933049 3.171083 -1.1740211 2.1509027 2.1259341 -0.77442986 -3.540961 -1.2434921 -2.7693124 -0.5593647 -5.230156 6.273619 7.5178995 7.709586 1.1541574 -3.6869142 1.581322 2.2304342 -1.7317687 -0.3835316 -1.010956 0.41592956 6.108477 -2.7603514 -3.154989 -4.5125184 -1.0402822 0.8656843 0.33798894 1.8014965 4.020875 -1.2497717 -4.0345645 1.9628232 -3.4613879 -3.7454717 -5.1724157 0.30010945 3.2053447 0.25717103 0.85921 -3.2050512 2.4183142 1.1242137 -7.229373 -0.41870674 -2.6805313 -3.9362757 5.213353 -1.610244 4.123342 1.3395882 -0.014352202 7.8220506 3.2698002 -1.4890993 -4.8522477 -3.7068892 5.87453 -4.0453777 7.2840314 1.7499428 -0.5254758 3.9541054 5.2340765 0.9096229 -5.60128 3.253102 5.632885 0.76110905 0.42067733 -3.476602 3.448908 6.121064 -2.0853667 -2.101943 -1.5362399 2.505402 8.601541 -3.8771238 -3.4186454 4.7440653 -6.2890816 -0.8202063 7.1108513 -4.398391 -7.3135977 0.18377556 -2.5076766 -1.0061704 3.4600682 0.7421676 0.65569305 -6.1124864 0.1830242 -1.5884976 -5.8100505 -0.6921478 5.5268245 -3.5723717 7.736985 4.106386 -2.5206926 -2.317444 1.7421641 -1.2696115 5.783558 -0.4813236 1.6237364 -1.0796047 5.315145 1.6153255 -1.2441845 0.20635849 4.1754417 1.0468024 -2.2430346 -1.5033575 2.5735602 2.1247454 -4.2449417 2.9522817 1.0174614 -0.19772305 7.2588024 0.16410258 -0.10828461 -0.54503334 -2.7658105 -3.3976345 0.7240155 -2.1360555 -0.24397883 -2.2853477 -0.44222188 -8.948736 2.0213218 4.1732073 -0.15103829 3.3479097 0.68047374 -2.1410248 7.220793 3.8705618 -2.8237894 7.008495 1.8381381 4.527028 3.37439 2.8374264 -0.094291404 4.8265085 -2.9383032 -2.0277176 -0.2537622 -9.605302 -7.012003 -0.92513347 -4.9609203 -1.6957502 6.432248 -3.2562401 3.6011 -2.519387 1.2674892 9.786773 1.2119498 -2.270455 -1.4595999 1.2672122 0.18628359 0.9648174 1.2922308 -0.53897846 1.602911 -4.483374 -3.2860093 0.39301187 -2.2212756 -1.6636572 6.045297 -1.1064612 -3.026921 0.8038597 -0.12281719 4.680032 5.722576 0.21777183 -4.7076087 0.30019012 2.3440504 -2.8144283 0.99088395 -6.1740694 0.62138903 -1.8684326 -3.3275652 5.3769164 -3.7985845 -1.1340321 -1.6874237 2.8248315 -0.5502342 5.567149 1.333561 -0.14455506 1.7691 5.1964483 8.086313 -5.9447374 4.034184 3.2896981 2.979966 -0.63365674 -4.984112 -5.294476 -1.7757148 7.514201 4.6733394 -4.115341 3.9548175 0.28695232 3.7725456 -1.1471909 3.3070643 -1.6054645 5.402269 -3.1520412 0.6235272 -4.2091346 0.3261887 2.9745636 -0.39780423 1.2987174	Sulfamoxole is a sulfonamide antibiotic in which 4-aminobenzenesulfonic acid and 4,5-dimethyl-1,3-oxazol-2-amine have combined to form the sulfonamide bond. It has a role as an antimicrobial agent and a drug allergen. It is a sulfonamide, an oxazole and a sulfonamide antibiotic.
137553775	0.5259168 1.1169808 2.4341908 -3.6704648 -0.07676093 -4.658971 -1.5925511 1.9065222 -2.0172536 1.7133831 4.260791 -3.5791683 -0.30876872 -2.1849697 -2.3402686 -1.9933155 -3.7051377 0.69758356 -2.4321144 0.31507173 -6.1839676 -3.0186193 -3.9485643 -3.8850229 -0.694773 2.8982897 1.3024323 1.8663247 -0.42565638 -2.1471496 -0.98582476 -5.5544305 -0.37966967 2.3528943 2.7082098 1.2239195 -0.087544896 2.4445279 0.90937006 3.5087152 -2.0748515 -6.6337585 -0.68724227 -0.76459646 -3.0222194 1.2690928 0.5558026 0.7026502 -2.582731 2.993424 4.966567 -0.115661785 3.104794 1.9321655 2.2099824 -0.7628899 1.8357947 -0.8014947 -2.2691162 -0.048111364 0.40139982 -1.6364795 2.243434 2.524497 -0.97298044 2.1181936 1.7358805 -0.535308 1.7447518 -0.38494018 0.17540884 2.9284596 -1.6478314 -0.90368676 -2.8287077 0.16152659 -1.1849064 0.1828197 0.11965662 3.7913551 -2.846432 -1.813638 -0.15733156 1.8140504 1.3592776 -3.3244803 2.8013854 3.9435515 1.6198852 3.280135 0.3012308 1.4194436 -0.843398 -0.3107195 -3.9078648 1.9032282 -0.88528544 0.474914 -1.8721479 0.12686469 2.2535555 2.0721073 -2.4578745 -2.5995114 -1.2397984 -0.70680094 0.2625117 -0.60375434 -0.2999337 2.0744958 -1.6938515 -3.045382 -1.6699867 1.3716747 2.8997543 -0.46640196 0.9577366 -0.093222156 2.9331357 1.1899005 4.0208135 -0.7884461 -4.101719 -0.9917588 -0.47306332 -3.6408522 4.014269 4.7205367 0.37664276 -0.81461406 4.341229 -0.61633456 -2.4392846 2.1877494 1.4731603 0.36124948 1.2197038 -0.5196304 5.5863466 -2.1927407 -0.5343385 -0.55425453 2.5540447 4.4045105 3.456373 -3.7270722 1.3388379 3.6010928 -1.3827121 0.68353724 -0.21186772 2.0445123 -3.854026 -0.98192036 1.6817102 0.2536814 4.3333626 1.9125944 1.3870687 1.3078896 -3.306605 1.4936943 -1.0195792 -3.934442 1.1620331 -4.5686674 3.5815623 1.2617413 -4.2055607 2.9335675 -0.44463646 3.3322964 0.13078728 -1.8632181 0.92959493 -2.7066488 4.6556454 1.4307677 -2.588698 -7.182678 4.0373993 1.4898129 -1.7096815 0.2440796 1.8895247 -0.10148215 -2.4029002 1.097051 3.1217504 3.9493554 3.8753107 6.74899 -1.8113352 -1.3095853 -4.605777 1.1997873 -0.13769113 1.1889822 1.5838568 0.4576829 -3.437803 0.07169478 1.3817964 2.4486313 0.16400218 -1.191795 1.3226874 0.5345818 1.69116 2.1944735 -1.8171484 -0.44118637 -0.054044597 -1.4788817 0.16921249 -0.21684083 -3.336885 -1.2092916 1.7834551 0.18144114 0.99378395 1.6899303 -1.1497811 1.187736 -5.1102314 -1.09611 -1.7666396 -1.3677291 -2.9654803 3.5663257 -0.9662117 2.5499828 -1.9016514 -0.6749911 3.935975 -0.66464293 3.854008 -0.2633742 -0.38919905 2.5567322 2.0634077 0.8146195 -0.49621308 -1.2698853 1.4750448 -2.2187512 -1.9811858 1.7174892 -4.8023915 1.7172399 2.77205 1.6589245 0.47673905 2.5273097 -0.768347 -1.1696742 2.2764122 -4.8466845 2.4393294 0.10131833 1.8625541 -0.699485 1.9120898 -1.0754259 1.7421626 0.9695567 1.8295795 0.29697526 5.2076716 -0.22370489 -1.4196439 0.26028383 1.445604 1.644202 5.3439727 -1.1799406 1.539148 -0.044272542 -2.8107433 -1.58811 -1.6241975 -1.1335347 -3.614112 -0.44235408 4.4053054 0.30315402 -1.4947214 0.7104964 1.9727836 0.12556404 5.779876 2.1872003 1.5061194 -3.9290152 0.0071446896 -3.4400117 -0.48450315 0.6036138 3.156721 0.80918396	4-chloro-L-lysinium is an alpha-amino-acid cation that is the conjugate acid of 4-chloro-L-lysine zwitterion; major species at pH 7.3. It is a conjugate acid of a 4-chloro-L-lysine zwitterion.
86289466	2.9592152 9.693861 1.8307955 -6.348912 -3.8090773 -7.5507026 -6.3711314 3.4324439 -8.035285 6.0744596 9.482529 -7.063341 2.4055185 2.5727603 1.2764698 -3.346578 2.5272486 3.993103 -13.468217 3.129211 -5.818561 -5.134646 -1.2448238 -10.379343 -6.1644 7.23636 4.27781 11.440236 -5.8132734 -7.422427 -0.37938794 -6.8869395 -3.314796 6.2015357 11.719382 7.170541 -0.91875964 8.455969 -3.5671995 6.590131 -0.3217343 -7.523783 -0.7347295 -0.9034861 -9.236713 2.6667597 -0.728027 2.5059242 -3.230517 5.160842 8.367802 4.747366 7.152236 6.0345583 3.713076 -4.296274 0.80950165 1.6480188 -0.15521964 -5.3205547 0.2338084 -10.374118 0.9071153 10.418982 2.6177368 -0.14594409 3.587297 -0.942857 3.3016639 -6.878223 4.483981 1.8817271 -6.3928504 1.5641755 -3.1553133 3.438285 -4.7831745 6.5179377 3.2080352 2.2857652 -5.3924575 -1.3176836 2.9733157 7.8948073 2.0372317 -3.2876256 0.100278035 1.4391549 10.34436 -5.607124 2.068348 1.498791 5.7843924 -2.0312543 -0.655161 3.2458565 -0.44820613 1.1801769 -0.015574366 3.0368962 5.8984613 0.61023694 -6.367928 -4.188385 -5.149072 3.1474776 -2.8211553 3.169973 3.5370338 6.092144 -6.033182 -0.97260916 -11.302081 -4.1436834 0.4274335 0.5772184 -6.8631344 5.6582847 6.290259 9.6587105 11.766638 1.8265628 -0.82693803 1.8555888 6.523061 -14.656551 8.565644 13.323344 -5.3464503 7.000308 10.4689865 -4.5577497 -4.606895 1.26792 8.067259 -5.626612 1.9058588 -0.10277855 13.3244 1.2437785 -3.0155048 0.6592885 2.3473115 7.0880556 9.252946 -14.806493 -2.5416052 7.46545 -6.7023544 -0.28947517 -0.985002 -2.2312133 -11.836252 3.1802397 -1.2008443 0.9973058 1.8298252 9.5287485 12.847342 -2.6544049 -10.299851 6.436024 -0.40708977 -7.009399 7.3797445 0.5061281 4.4287148 6.436453 -2.7983248 6.4600043 -0.4432506 10.514355 -1.0012829 0.59358144 -2.916954 1.9710482 12.576804 5.8412476 -6.0342865 -9.578617 0.6765298 1.8204473 -8.262813 1.3957257 7.031106 2.8345623 -3.8474255 -1.5571243 5.8356805 8.131802 3.4595604 12.107869 -0.031131297 -3.490792 2.5217836 5.3275056 5.156486 3.95409 4.2320924 0.20109777 -0.4991356 1.9779072 3.0801249 0.4707289 4.781115 -4.011114 -0.14910199 -4.1289525 4.6714363 -1.7211844 -0.2751682 1.0477357 5.537714 -7.130095 2.3155062 -1.5445307 -1.7560285 -5.103857 6.70318 -4.024666 -2.4906878 6.281816 -3.104833 5.1472187 -15.303097 2.9112887 -6.99964 0.8646469 -5.63561 7.09748 2.9509387 1.7786043 -1.0435479 -4.1980457 5.3384347 -3.9245205 8.647339 -3.2623448 -7.3837094 -6.099094 -2.0912597 -2.2837732 2.6051962 -5.010393 5.2358193 4.5487156 -3.8881507 -1.2544994 -4.911862 9.133543 8.763493 2.1194508 -0.32975444 5.5843515 2.5741804 -5.4599795 9.4435215 -2.5270615 -7.5405293 -3.3206825 5.71295 -4.9475617 -2.9794066 -4.3840823 2.8246927 4.1781764 6.9501 -3.163842 8.446019 -4.2739997 -2.7104452 -2.0791419 -1.3776219 1.9541293 2.7333214 12.127496 -0.3684476 -0.05134909 6.0060515 -3.9095643 -6.4831057 5.2084985 -2.5288947 2.2552564 9.891572 5.342085 -1.2416512 -2.3623135 8.396351 6.6496778 6.6930156 2.1696198 6.8999166 -4.9526396 1.2909613 -3.6739953 0.61975825 2.0417771 2.7942395 1.7912893	Trioxilin A3(1-) is the trioxilin anion that is the anion formed from trioxilin A3 by deprotonation of its carboxylic acid moiety; major microspecies present at pH 7.3. It is a conjugate base of a trioxilin A3.
67149	-1.5464724 2.326943 -1.314486 -2.9479158 1.389083 -4.57419 -2.3924692 2.5601919 -3.137483 1.3309913 2.3244522 -3.1728005 1.4458548 1.7852391 2.12807 -1.6993183 1.315326 0.4020765 -4.954795 2.3712564 -2.6290286 -2.901874 -0.7034379 -4.865732 0.7250348 0.23801655 1.03258 3.2437067 -1.7483752 -3.0962608 -0.7871131 -1.3372861 1.7782744 2.5503836 -0.26527414 3.7611792 0.75101286 2.7807274 0.4696113 1.460914 -2.3950236 1.2771125 1.1384511 -1.5986631 -2.4375172 -0.8009189 3.8128443 -0.86015224 -1.085216 3.6809003 3.7739637 1.4106582 1.83783 2.4444337 -0.6054598 -0.7478442 -0.85301065 -1.5315048 -1.8272326 -0.69602966 0.09023142 -0.83518976 0.8368796 0.5411756 -1.3183519 1.1918278 0.79361767 0.2073832 -0.9895372 1.1815982 1.7502367 1.7799553 -1.2543089 1.5721294 -1.4861037 -1.1014997 -2.530931 2.2048762 2.5366 2.6474104 -0.2756436 -3.168307 -0.62746614 0.9370607 0.16372192 -1.9089102 -0.23776302 -0.1727148 3.7414258 -1.1157079 -0.55194515 -2.8505971 0.0015349686 1.6029451 1.188999 0.49854833 0.28085524 -1.05898 -4.04635 0.20614105 -0.7884577 -1.4994116 -4.0632253 -2.1376457 1.6004955 0.25087303 -1.4440814 -2.04305 0.86188054 1.0060723 -2.9675362 -2.0984344 -2.2396126 -1.0712336 2.8599389 -2.6301224 2.3133662 1.2846715 -0.18114701 4.0099916 0.6715632 -0.4420718 -2.6292813 -1.2301891 4.034086 -3.1344829 2.5211618 4.2624536 -0.98777306 0.9964584 3.009923 0.7241316 -3.5301356 0.45540416 3.4965367 1.3351372 -1.901286 -2.0520525 4.0242696 1.9276134 -0.86644995 -1.2501783 0.5491878 2.9838214 5.3230743 -4.651719 -1.6330831 1.7182246 -3.7587388 0.78860974 4.92251 -2.7581084 -5.9199085 1.4474797 -1.0430875 0.1278573 3.21121 0.8187101 1.3868809 -3.3931637 -2.7976098 -0.79262245 -2.1192358 -2.0492628 3.155468 -2.443524 6.10765 2.40588 -2.222602 -1.9700589 -0.5747472 -0.7721306 4.011563 -0.25497684 1.7839396 -1.4223281 3.7832086 1.2839811 -4.1461434 -0.31216422 4.4738755 -1.5401143 -3.6758451 0.65403736 2.8222573 1.2852209 -3.0362058 0.4639083 -0.51543766 1.7206917 4.7232943 -0.6954714 -0.048756786 -1.419074 -3.3577974 -0.057511717 2.7451353 0.7686552 0.71987283 -1.4064046 -1.0123287 -4.8054924 0.9814235 2.3146312 -0.43988243 -0.45695037 1.0178317 -0.23570544 3.7425528 1.795959 -0.3698992 3.9576073 0.66535723 -0.45924103 3.3799906 0.27196872 -2.919184 0.6735805 0.9171085 -1.7844367 0.9257651 -2.5558312 -4.605609 0.07079357 -4.088334 0.9524066 2.7555141 0.2293476 -1.0472449 -0.6060703 -0.10131902 3.5240886 -0.720067 -1.5580404 -1.3453972 0.7094904 -0.3091479 0.6988436 0.40182847 -1.0567034 0.6770396 -1.6188394 -1.8163891 0.054063603 0.20998928 -2.2738311 1.3587395 -0.5347273 -2.3633394 1.9483184 2.7252398 3.0245955 0.99239326 0.8072409 -2.631285 -0.76025397 2.9273865 -2.331087 -0.52154833 -3.1863108 -0.08847296 -2.9285817 -2.2867284 1.903058 -3.691337 -0.15522352 0.18923864 0.8993281 1.1638745 1.0647435 0.08924952 0.4052125 1.5814235 4.2134137 4.846715 -1.7540367 0.7237525 1.8770415 0.38114917 0.21356028 -4.17965 -2.9984553 -0.30931213 2.3831012 2.7116854 -1.450177 1.7245083 -0.4014962 3.4406633 -0.8851928 2.8456867 -0.45285535 4.0085707 -1.2419347 0.4144991 -3.2425272 1.3576345 -0.8429983 1.7612901 2.2622945	N-(p-hydroxyphenyl)glycine is a phenol that is the N-(4-hydroxyphenyl) derivative of glycine. Synthesised by reaction of p-aminophenol with chloracetic acid, it is used as a photographic developing agent. It has a role as an allergen. It is a glycine derivative, a member of phenols and a non-proteinogenic alpha-amino acid.
5364509	2.0975003 3.4853597 1.5514314 -5.9424896 0.23964937 -3.7168512 -3.2403278 3.2597766 -5.1898704 3.8288484 5.839052 -6.347585 2.5809386 -1.1625912 -0.94180197 -3.722481 1.2617894 5.1735845 -8.041051 0.14874843 -2.5499446 -1.9665706 1.2626235 -10.199696 -2.670704 5.0202823 0.28306794 8.334136 -4.8205066 -4.7601986 0.8352076 -4.295362 -1.1315943 5.498236 6.9244103 5.323364 -4.150889 11.139942 -0.95299655 5.926801 -0.5202838 -6.904649 -0.7825698 -2.365776 -7.6949353 -0.1540747 -1.8936999 2.2681417 -0.573326 5.2005663 6.0851097 2.914217 5.490337 5.2388234 2.9913979 -5.71932 0.79171324 -1.8139923 0.22506952 -3.3202407 -1.6031575 -8.762595 -0.4637698 11.200622 4.705906 0.2085714 -0.38316205 -0.93074167 4.20132 -2.7689946 0.3355395 -1.3197435 -4.160286 4.502897 -1.5523349 0.52054 -2.0807617 6.247263 2.0286613 1.7814132 -5.541102 -1.2310467 0.32315934 6.904926 2.1205375 -0.25389907 1.1295422 1.2372857 10.212588 -5.871522 1.9942285 5.750293 6.318352 -0.7277952 0.4221884 -0.86473227 1.4530802 0.19161223 5.1208897 4.904672 3.895765 2.463367 -4.616764 -1.0706681 -7.4050317 5.5041924 1.506358 -0.89258516 3.5366547 7.8409805 -4.0539327 3.967013 -8.334678 -1.9097732 0.062300593 0.3181433 -1.9481906 3.7924843 5.018938 7.390945 10.60215 2.4718454 -2.7089908 -0.22051464 4.537817 -14.266228 6.323609 8.777465 0.23589107 6.7674875 9.880381 -6.4943886 -3.7705634 3.9961252 5.9122877 -2.4066727 3.644007 2.9382262 11.174205 1.6090734 -5.9041166 1.1671526 -0.40142226 3.272131 8.784806 -13.2983465 -4.542275 8.630034 -7.6361423 1.1328859 1.2615762 -0.37473118 -7.0466056 3.1363258 -3.86355 2.990814 3.8134058 8.428523 13.163275 -1.7733569 -10.089635 2.691505 -4.065525 -6.0715847 6.965621 0.65614074 4.562796 9.38691 -5.018636 6.3091993 3.966057 7.614501 -1.495824 2.2689335 -1.6008118 -0.28010607 11.173229 4.3470063 -9.640931 -9.629823 1.5620761 1.5160236 -3.4724097 1.1751571 6.391856 3.27177 -3.3642948 0.700436 4.349004 7.4579344 1.0398262 10.514259 -1.3784652 -1.4215395 0.26035106 1.5186796 2.9351087 5.2722516 4.8601046 2.1129646 -4.91294 0.3454786 3.0502043 2.7085574 1.4141665 -5.954053 0.99140006 0.3483474 0.87530696 0.90137196 -4.437702 0.243927 4.7191324 -8.896661 1.4762756 -2.0883577 -4.9159327 -2.3220177 7.318233 -2.9301825 -2.5821137 6.1585913 -4.8569365 4.4884377 -15.371443 2.8087656 -4.059637 0.272128 -5.4390836 5.243967 1.8194315 1.9978044 -4.2448797 -4.6847816 1.1294477 1.2917796 9.202447 -0.8382107 -4.366366 -0.68649906 -1.593237 -1.7463511 2.6815 -1.959329 0.9297123 2.9456017 1.925415 -1.5958997 -3.886804 7.475246 5.2802105 -1.4146376 -1.2644639 0.84451115 2.379686 -2.6668937 5.7748194 -5.5992107 -5.9796023 -4.2859836 1.564977 -5.1865916 -1.8330243 -3.1583087 4.520169 0.41598076 0.92600137 -5.103758 6.444382 -2.475986 -4.6968226 -4.0041776 1.7077745 2.816381 -0.32816222 9.32057 -2.8385313 -2.367134 6.730059 -4.1300745 -6.672284 0.8813568 -3.8516927 -1.2733624 7.2398906 4.530994 2.3582642 -2.3127463 5.896939 5.1466208 7.049434 2.363031 5.401375 -0.5607948 3.2944283 -4.8960385 4.718872 -0.10170329 2.6106565 4.8990846	Methyl oleate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of oleic acid with methanol. It derives from an oleic acid.
17757599	1.4536767 7.8219438 0.40339774 -4.8508887 -3.8687322 -5.6229296 -10.390291 -0.029049039 -6.8421745 5.9647236 8.544268 -7.458529 5.252191 4.63609 -1.0443953 -4.958145 3.7593606 2.8708723 -17.303717 5.1821175 -2.4224944 -1.8923656 -1.517612 -10.563763 -7.652229 3.1898794 0.65165156 12.843499 -6.6263933 -9.601728 0.9347825 -4.900766 -4.307671 9.982605 11.983351 4.5103774 -4.427506 11.2854 -1.3959512 2.0886307 -1.0218399 -6.038343 -1.1752021 -3.4870236 -9.035067 -3.8650656 -0.9637857 0.32062382 -2.7022371 5.4984026 10.5985365 1.7337121 6.3058615 6.5665126 1.6838402 -2.1572552 2.6829581 0.2057521 -0.73480463 -6.3633 -3.7582605 -11.351795 1.1800247 16.668774 3.0945108 1.3752794 3.817671 -3.2645774 4.740497 -1.8161706 3.4418545 5.8901463 -6.513262 4.030613 -6.540736 2.8842866 -7.9424357 8.364686 2.434932 8.30011 -6.7509527 -1.3206323 1.0002418 12.206439 0.76904905 -4.8462715 1.3452718 1.590228 14.908555 -3.6547933 -0.5543023 -0.3118707 3.3692284 1.106772 0.87088186 3.0717368 0.833759 -2.0314221 2.5343325 4.568619 7.846353 2.3228433 -4.8096423 -4.905185 -6.7702713 4.9153466 -0.14648008 -0.9663192 -0.21925478 9.51576 -6.131658 -2.7169728 -11.965997 -4.2426004 0.6781105 2.0485647 -5.3528495 5.5891104 5.111116 7.4790106 10.55582 0.3635344 -2.2275338 0.23252317 5.779156 -14.5340605 10.595879 9.710272 -2.3116226 5.5661287 9.325685 -7.245058 -5.313675 4.5153227 6.61057 -4.7599664 -0.101873115 1.9140034 12.797255 0.46222728 -5.095406 1.2008991 3.183106 3.5169995 10.803539 -13.727152 -5.7416816 8.669526 -7.57377 0.96780574 -0.5863092 -1.9232908 -8.519461 6.2247877 1.6746953 2.5630963 0.23058292 11.985512 12.207749 -1.2770424 -9.443843 3.9670217 -1.3441297 -6.2597833 6.082236 -0.2995019 8.442158 8.581809 -3.1108096 5.1810403 1.1089153 12.24505 -1.0686412 -2.635858 -1.7243345 -1.4764056 15.627887 4.3252535 -9.499084 -12.447709 1.1395591 1.4376601 -4.0016885 1.4602925 7.7507153 3.584911 -6.9220285 0.5800117 6.718038 7.4751925 6.0630393 10.607743 -1.6139636 -4.3810263 2.0948927 2.1031387 5.0128183 4.687963 7.601466 -0.059894867 -1.4339409 2.915725 4.431701 1.8838307 4.2180653 -4.8270764 -1.1556857 -1.9139168 3.9234703 -0.73161954 -1.7787063 1.5766095 3.4915712 -6.822347 2.2334452 2.2877421 -4.395223 1.1379896 9.565836 -1.2893649 -0.68632025 3.9097826 -1.9265937 4.238323 -16.103493 4.4703474 -4.7611136 0.8808141 -6.3208346 8.057723 2.4281852 5.238328 -2.5175943 -4.89288 4.3856087 -1.7812953 8.021537 -1.2554989 -8.6459875 -4.5468664 0.906566 -2.202841 5.5456843 -6.224947 2.5949826 2.4930696 -0.52968395 -5.4053907 -6.3323426 5.7706413 3.3450906 0.99602926 2.9226978 3.731156 4.0047884 -2.7296884 7.48519 -5.5571103 -4.7256665 -2.7266452 2.8739343 -3.1992354 -3.3876657 -6.69713 4.992375 1.1633904 5.197642 -1.6141709 6.7745485 -4.107563 -3.4058516 -5.6526465 -0.114584066 5.897197 7.3981705 7.3650455 -0.040267617 2.835206 5.828922 -4.4155927 -9.604818 -0.8674514 -7.3812103 2.846512 9.963435 5.21264 -1.2996798 -3.4332557 7.088072 4.6982117 7.7316546 4.973332 11.2518015 -5.3947425 2.35021 -8.095914 -0.38788065 2.5114639 3.4985034 6.3114862	Cadiyenol is an acetylenic compound that is (8E)-heptadeca-1,8-diene-4,6-diyne substituted by hydroxy group at positions 6 and 15, a methoxy group at position 8 and a (5-methoxy-5-oxopentyl)oxy group at position 7. Isolated from Centella asiatica, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and an apoptosis inducer. It is a diether, a secondary alcohol, a diol, an acetylenic compound and a methyl ester.
2170	0.10693288 7.439119 -3.4164321 -2.269156 0.44694936 -4.844223 -10.52139 1.5087411 -4.9609284 0.16135198 5.5408134 -5.675778 -0.43371275 8.364682 2.3733933 1.1589427 3.5567446 3.6519423 -7.1237464 4.769968 -5.4072437 0.43449762 -2.1743731 -6.244025 -0.023963392 0.36580178 -3.0358377 7.561574 -1.8082298 -2.564643 -0.31825107 -0.76339686 5.4269576 4.894108 0.35379097 3.3977754 2.4388936 1.0435151 -0.35368055 -3.5816257 -4.3794804 -0.18207681 3.4295156 -3.9506862 0.102130115 -2.756145 7.0211587 -6.4623127 -0.57214606 0.7287074 4.6901455 -1.5187308 4.247728 1.348093 -2.7978811 1.9783677 -4.8357058 -3.2845025 -6.528882 -0.052833173 1.2720778 0.6669863 -2.5017958 3.8988397 -0.6173953 0.30849984 -1.5853606 2.2157357 -2.531742 2.133088 0.5181612 2.6608403 0.39355046 -2.7146926 0.50343394 -2.703969 -1.2842525 9.052473 9.902043 7.120223 2.6362007 -5.3848157 2.378161 2.2213528 0.31508103 -3.4914327 2.0547476 -2.9143748 11.096468 -4.5497212 -1.3349286 -6.780923 -1.5881464 0.09371087 -1.7547575 5.4145265 -4.330435 -0.4326776 -6.904909 0.5591532 -1.0846101 -7.6130157 -6.979767 -3.1415348 5.4043875 1.9034148 0.006579712 -3.9280941 0.23828423 4.125048 -1.4779022 -4.365527 -2.7467453 -2.613061 9.173826 -5.439455 1.6322937 0.5189691 2.368757 5.7288127 0.6909425 -2.5493076 -7.0075774 -0.37239635 9.224396 -7.349461 7.566818 5.0518417 1.135902 2.724035 3.3279648 -1.0797821 -11.16929 4.109475 9.164626 5.142794 0.53879154 -3.7525287 0.66827947 5.421155 -1.0287505 -0.97618747 2.2759616 4.647771 6.8359785 -4.4243164 -4.02401 4.593419 -5.804141 1.5141251 6.6086307 -3.6660707 -10.020966 -0.4566276 -2.149528 -1.6337962 4.94115 -0.8803985 -0.23132195 -6.7236404 -0.10240382 -1.6603073 -8.486996 -2.5286164 3.2225437 -4.693933 11.537179 3.7691598 -1.825381 -4.2517805 -3.606838 -2.5461023 7.118173 -4.411409 4.6427517 -2.6686873 1.4086074 0.34156227 -4.203571 4.255776 5.4211698 0.4629242 -5.6246395 -2.6984258 6.1366534 -1.2725571 -6.128823 3.874513 -1.7026162 0.5560167 10.005828 -1.9111373 0.83461946 -2.5439944 -7.0443482 -2.1712477 3.4124312 -3.7264616 -0.95174986 -0.55297095 5.433457 -8.668657 2.4663904 1.9804819 2.3965871 3.6599367 0.47879523 -4.196914 3.5522072 3.5499816 0.07711317 7.5888186 3.9118552 1.715596 8.514318 0.6908593 0.67450917 -0.7785591 -4.827383 -0.8957148 7.7790914 -11.973311 -6.5211496 -6.002223 -6.3297653 -2.4928036 6.1109734 -7.97517 2.4493713 -3.12841 0.70150286 6.2369685 6.372322 -2.4376621 0.010501087 1.1694689 -1.9121437 2.91519 0.73970425 -1.2748221 1.1000142 -9.562844 -7.609346 2.6594853 -4.393025 -3.8805056 5.3322353 2.2947752 -5.859097 1.5019552 5.1475453 7.525082 6.688589 -1.2208774 -5.4725475 0.65402174 5.609199 -4.8543406 0.2784945 -9.512986 -3.3265107 -2.120838 -6.6690793 5.1378365 -10.014584 -2.7037647 -3.6604912 0.02316977 1.529751 5.859093 1.1349746 -1.9250901 -0.07498023 7.7936177 10.949987 -7.5174294 1.641624 4.3988395 -4.2436533 -2.312613 -10.0817175 -7.233294 -5.5860143 7.487412 2.79885 -3.9568553 1.86601 -1.1494582 4.7120175 -1.9418324 -0.1450481 0.26375014 7.598456 -4.196695 3.678872 -3.993832 2.6410427 0.19994119 0.13211292 3.4304545	Amoxapine is a dibenzooxazepine compound having a chloro substituent at the 2-position and a piperazin-1-yl group at the 11-position. It has a role as an antidepressant, an adrenergic uptake inhibitor, a dopaminergic antagonist and a serotonin uptake inhibitor.
12086047	-0.01626455 3.9369793 -1.0212352 -3.0255878 -1.5880857 -5.076039 -0.66501963 3.0580058 -0.95995206 0.9282933 1.5874037 -3.766392 0.412361 -1.8931862 -1.8169296 -2.4510202 0.9965517 0.49065223 -6.194961 2.5080533 -2.6557999 -3.3493884 -1.23643 -3.961472 -1.5314966 1.0749549 0.7695697 1.9719754 -2.8216286 -4.6626463 -0.82682794 -2.1295185 1.2259575 4.117567 2.079913 2.8117688 -1.0650204 4.413508 1.2165737 4.684736 -2.503829 1.4010667 -0.71828854 -1.9902091 -5.3612876 0.82424146 -0.78736496 2.2788002 -2.2842684 3.0446684 3.2625866 1.4709241 0.83923197 3.2062483 2.5717819 0.2655343 0.5716228 -0.28749913 -0.3222824 -1.6802576 -0.4177109 -3.9029536 2.6664383 4.7604475 -3.2731173 2.1011422 2.804615 0.9817323 2.1789923 1.480147 1.9169468 3.3309982 -3.904183 0.35649663 -2.3297536 -1.643335 -3.320818 1.6986117 0.6318177 3.5981858 -3.2720373 -3.094066 -0.94120634 2.8575704 2.2722855 -1.8146664 -0.6821418 4.0940385 3.5676517 -1.4024525 -0.6236746 0.8731455 0.46524465 2.9932108 -0.48435277 0.8363263 2.0179226 -1.7311383 -0.6580633 0.045881182 2.082443 0.08698195 -2.5796468 -2.5979419 -3.050104 -0.7831515 -1.233122 -0.88427764 -0.68460476 1.8771546 -0.78428984 -1.1966801 -3.9647233 -0.26984364 -0.3086571 0.01009852 1.0996456 2.373935 1.398376 3.1285596 1.4876845 0.06441685 -3.405003 -1.6006948 1.0479003 -3.565537 4.58114 4.9025197 -0.4181793 1.2893339 4.28534 0.25125298 -2.6401672 2.4221523 4.8863816 0.59351015 -0.89749306 1.2855761 8.518436 0.9531208 -1.3152852 0.083406836 -0.2891043 3.127483 6.487439 -7.4467044 -2.7331176 4.0531516 -3.0197651 1.6593438 1.9749703 -0.32350543 -4.6305156 0.80659497 -0.23691452 2.151071 5.7389007 4.459115 5.8478894 -1.6619365 -6.935725 0.6191733 -1.6011605 -3.0748959 1.0555229 -3.7510836 7.2349305 3.284541 -3.3864107 1.5958003 1.3992687 2.6155994 1.7558233 0.64480627 -0.7159273 -0.5281439 8.160101 3.9166799 -4.157365 -4.7212105 2.8047733 -2.2284002 -4.9894385 1.2949727 3.9890385 2.734747 -2.1976779 0.35727614 1.661591 2.437383 4.1689305 4.8700027 2.221961 -2.1291838 -1.3779622 0.34293538 2.8246953 3.0517664 1.1596929 -1.3144282 -5.3313384 -0.60056645 1.1213225 3.1614404 -0.45719275 -1.247454 2.1819441 1.070684 2.1345894 2.5976417 0.31226364 0.91376257 0.6544525 -2.0074399 3.0413272 0.29854488 -3.7580686 -1.7930773 5.49196 0.4106754 -1.3283999 3.3756402 -4.2435627 4.1227 -7.329924 0.7294834 -2.4877737 3.1449175 -3.678156 2.0551615 1.4039634 2.7227073 -3.537806 -3.3606505 0.701935 1.7107087 4.576138 -0.35667765 -2.4373515 -1.6333996 0.6957029 0.47838482 -0.34408593 -0.040834606 0.9003962 -3.226233 -0.19154668 -0.44075352 -1.9962897 1.0026634 4.4559608 1.0169252 -2.1825445 0.30277792 -0.5787211 -0.20460674 4.294635 -3.7338226 -0.059297472 -0.8270321 0.90799254 -4.6053047 0.19673783 -1.2621552 1.3716046 0.103639446 2.0348132 -0.4560759 2.582043 -3.1982265 -2.4190903 0.9469324 3.6578076 3.1180356 3.3488078 2.9751122 -2.0996432 -2.0799112 -0.68557906 -1.0071061 -3.594365 -0.007231202 0.92641735 -0.486893 3.9521687 -0.9397919 1.2123826 -0.77367157 3.4939227 0.2575311 6.773287 -1.7152374 4.4045014 -1.735862 0.22046198 -4.0534515 0.9886936 -0.45518675 4.0248933 2.9901505	O-succinyl-L-serine is a dicarboxylic acid monoester obtained by formal condensation of one of the carboxy groups of succinic acid with the side-chain hydroxy group of L-serine. It is an intermediate in the biosynthesis of the amino acid cysteine in fungi and bacteria. It has a role as an EC 2.5.1.48 (cystathionine gamma-synthase) inhibitor. It is a L-serine derivative, an amino dicarboxylic acid and a hemisuccinate. It is a conjugate acid of an O-succinyl-L-serinate(1-).
100920138	-1.368691 2.5996814 0.5358968 -5.774183 -1.5796367 -7.1652727 0.28086194 0.36472473 -2.795831 1.1153804 3.5782537 -6.03454 0.5834835 -0.78591955 -0.038143933 -2.420378 -0.14461729 -3.0735836 -6.026093 3.6709762 -6.4511976 -4.9545393 -2.9731436 -6.331287 -3.7536538 1.7558199 3.7369204 5.1590176 -2.5986562 -6.0822372 0.37020248 -3.0320032 -0.28443342 7.192171 4.422715 4.4015284 -3.031741 3.4480062 0.5886924 7.054801 -0.10061924 0.06186591 -1.1688987 0.12001848 -6.561699 -1.0899243 1.4908183 2.1124299 -1.1689391 5.820339 5.0596185 1.006562 0.9878241 4.4382854 6.0799904 -0.53479785 4.116445 2.6277094 -0.19286162 -2.4180405 -0.81682897 -4.8695803 5.4884396 6.0654225 -5.6827025 3.2261696 4.1979856 3.0294425 -0.7008695 0.062146507 0.21356143 4.919214 -7.5010056 -1.1000636 -3.0487454 -0.9555754 -5.7126403 -1.1020265 0.4841993 4.1169605 -6.924701 -1.4038985 -3.090824 6.128955 4.1083536 -4.330542 -1.1963294 2.7515683 4.834072 0.5040108 -1.6481888 0.93223584 -0.30091614 5.0015373 -1.2849844 1.8881046 0.74911356 -0.04376448 -2.5596747 1.568043 1.8373188 1.5454259 -1.9773088 -2.049122 -0.49781805 -2.82228 -4.172892 0.6888362 -1.447603 6.3979344 -4.59205 -4.218093 -6.0909157 0.9325117 -0.21267375 -3.1716397 1.501996 5.2209654 2.868706 5.1551275 1.5401144 1.4716407 -1.714708 -0.87202895 3.5914478 -5.855443 10.007306 7.4326744 -1.819541 2.1598809 7.182118 1.6902558 -6.58181 6.654439 3.475741 -1.3296571 -2.7496858 0.3668936 10.979027 1.1539447 -2.2376063 -2.5228808 0.38675773 5.5238914 7.355332 -8.340504 -1.658598 3.6997395 -4.748938 -0.5383401 -1.1078423 -0.8016435 -5.0469933 3.7624972 0.4460858 -2.4452193 2.884577 2.7917635 6.691429 -3.504821 -8.035963 0.81454164 -2.3842337 -5.8337407 0.66883326 -3.985813 7.0893197 4.9292192 -4.983596 1.0549453 -1.646167 5.643951 0.90122986 2.6073248 -1.1059965 -4.0050883 9.783975 9.23434 -8.1135025 -10.156403 4.3699603 -1.4840908 -2.9886115 3.9306738 4.3091073 2.8950028 -3.6666405 0.91076523 3.2949386 4.943346 5.77932 4.992247 2.3805027 -5.037501 -0.38115552 -0.33204037 2.2419088 2.1726003 2.8195143 -1.3446418 -3.3970165 -1.5986125 1.2479391 4.8446918 -2.8458295 -1.445298 4.6455884 2.2499924 3.4387903 2.1993852 0.47366378 -0.80499095 0.2585056 -0.6658776 2.896352 4.449434 -5.628988 0.14954302 3.3046062 1.0467892 -0.32110184 2.9792202 -4.061921 2.2488003 -7.9126935 1.1915482 -1.8057545 2.8245568 -5.0604453 4.628643 1.1368234 2.7622378 -6.803836 -3.152948 3.0866659 2.2163603 2.5381858 -0.18666457 -1.6053141 0.6901486 2.4343045 2.9685786 1.6605259 -1.8967191 1.104358 -2.7881298 0.65715224 -1.7553104 -4.3517103 0.88759243 5.3811607 1.601444 -0.36730546 3.131359 -2.310746 -0.41404107 5.5387716 -2.1684217 1.2109258 0.51065797 1.7003462 -4.075213 -3.6712513 -0.6374811 0.92147845 2.3141315 3.7039208 2.7446618 6.2936397 -3.443235 -0.88786125 -1.7734113 2.9404745 5.1267395 5.8898306 -1.7291286 -0.51817316 0.58656204 -1.2362866 -1.9516382 -4.895965 1.2736127 -0.18322867 3.6539335 5.583217 0.42465287 0.26513207 1.4488207 3.345221 -0.48247236 9.608729 -0.87002474 4.7319984 -4.98385 -2.5778968 -6.676388 -1.3466036 0.041769326 3.9186292 0.84902364	N-acetyl-L-methionyl-L-valine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-valine. It is an acetamide and a dipeptide.
439162	0.76599264 5.821185 0.86081374 -1.1545213 0.25968468 -5.0570207 0.35916573 2.3215327 0.9100393 1.8594241 3.1044736 -2.4451053 -1.6368387 1.3267182 0.082743704 -0.16396514 0.82333475 0.014206864 -6.456544 3.68557 -3.420329 -3.6210377 -3.3620374 -2.0405483 -3.2001083 0.58144057 0.22646675 2.0174775 -1.1000628 -1.947366 0.12677577 -0.49960393 -0.7375785 2.1618726 4.0375013 2.3883562 0.14388694 3.6761994 -0.99404156 -0.75470334 -2.213318 0.5960017 -1.7535181 -2.1740885 -3.4794981 0.89612275 1.2021999 1.0260305 -0.5222475 2.4783123 3.3335056 0.610159 1.9475534 1.2794456 3.107502 -1.2716402 0.47833815 1.075284 -2.2613025 -3.1728594 0.8197657 -3.6044052 3.90141 4.8343496 -0.32394987 0.28056705 1.3438883 -0.87945783 1.5433742 1.0152023 -0.082128346 2.5895727 -3.3287342 1.6842498 -0.42022485 0.68643 -2.8350716 2.8236551 0.51234925 1.5129426 -1.2920426 -1.4309853 -0.12804519 0.4205672 -0.21159415 -0.9484872 4.169386 2.1600275 4.85538 -1.1048689 -0.8748052 -0.6958147 0.8367555 -0.74947935 -0.6120123 1.3626556 2.7199495 -0.41880122 1.4723064 0.38019997 3.5759065 1.8234198 -3.4557512 -2.0041802 -0.91223323 -1.3481121 -0.5326706 1.6787757 1.433195 2.424926 -2.4660838 -1.8740906 -1.7026546 -0.49537227 3.041221 -0.88162345 -2.139291 0.41996136 1.6929301 1.564266 2.9460647 1.5243998 -6.4222546 0.20865749 1.1826761 -2.596627 3.8674188 4.2127295 -1.5608063 2.802051 2.155365 1.3329098 -3.428167 3.117572 5.6048193 -0.6889297 2.241315 0.2589974 6.193675 1.6736729 -1.5920229 -0.33927807 -0.3066876 2.389592 6.0187936 -5.012431 -0.9027858 5.4168754 -3.7323303 2.0093305 3.3295267 0.63985354 -5.2269444 0.45042187 -0.8131462 2.252803 4.5918555 4.925431 5.287539 -1.799025 -2.975722 0.11471665 -3.709218 -1.343417 2.0133727 -1.469756 6.5212035 0.1894595 -2.7769535 1.1348372 2.3117957 3.7509828 2.6222568 -1.8532718 -1.6899369 -0.4069425 6.1502886 2.9394088 0.027616888 -1.8406147 -1.3652873 -0.5343163 -2.7950819 0.4432705 2.6951513 0.67327297 1.8696514 -0.44978362 1.370601 0.26371062 1.9066021 4.0365014 0.8029804 -0.6925696 -0.26673624 2.1746225 2.187131 0.42670095 -1.8518627 -0.5465807 -2.2060218 -1.0545377 3.3585947 2.7007987 2.3038125 0.23361188 -0.7905597 -0.044231907 1.3164439 3.0511992 1.3647757 0.028614385 -0.88063395 -0.65679383 -1.2457597 1.1187978 -1.4683497 1.8411926 4.815165 -1.4631174 -2.217836 -0.1937173 0.12512663 3.268149 -3.5484173 -2.3377955 -2.1361215 2.091914 -1.0084722 0.48608354 0.69874823 2.2630765 -1.1895827 -0.13848786 -0.22707511 -1.6233481 3.2202744 -0.59777457 -2.8727021 -1.6979709 0.44636452 -0.05550301 0.7482644 -1.7449751 4.887536 0.23170225 -2.4281628 -1.1841948 0.7182605 0.9316979 2.0146089 1.1316533 0.124984175 0.5696038 0.4653545 -0.60735226 0.7378192 -4.292302 -1.250322 1.2426498 -0.3510696 -1.8613012 0.8915651 -0.5429681 2.2085059 -1.033746 2.144694 -1.3012263 1.6608489 -2.7528353 0.42312157 1.4909359 0.13999745 -3.1041644 4.654376 5.2351704 -1.238061 -4.920683 0.8703044 0.5693349 1.252592 -1.3840209 -1.7342594 -0.19628829 3.280639 -2.9768636 0.6158564 -0.2684334 2.291226 -0.3517593 1.744611 -2.431494 3.3177204 -2.4740772 0.4844364 -3.346265 -2.3958738 1.0300503 2.7422748 2.7284503	Sn-glycerol 3-phosphate is an sn-glycerol 3-phosphate having unsubstituted hydroxy groups. It has a role as a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glycerol 1-phosphate and a member of sn-glycerol 3-phosphates. It derives from a glycerol. It is a conjugate acid of a sn-glycerol 3-phosphate(2-). It is an enantiomer of a sn-glycerol 1-phosphate.
5497111	7.388332 22.460144 5.1472597 -9.927684 7.8844047 -25.895153 -4.4840026 17.950293 1.9597032 15.642662 18.085396 -17.825796 0.654227 7.4768105 5.207108 -10.396526 7.850937 3.4857347 -37.94563 13.381309 -21.028112 -18.606655 -18.292784 -23.382563 -17.600441 11.6341505 4.4603887 23.12114 -10.50918 -16.763462 0.51026034 -2.7078552 3.1746476 18.946003 23.972742 11.189538 1.2500044 26.569118 -0.9233953 6.960191 -12.600847 -5.138983 -5.529134 -9.098044 -24.92313 0.589858 5.8212833 2.1865354 -2.807661 13.219422 23.754997 2.1526482 16.016958 14.586267 20.120743 -10.024512 2.799854 -1.433249 -7.269479 -15.390954 3.6554387 -18.520575 11.200619 24.471956 -1.0084286 -0.7058949 4.935584 0.7068025 7.849532 1.3051444 1.0332038 5.911929 -23.227812 12.447738 -1.4694946 3.8232582 -17.996845 13.455606 7.0014753 6.6562233 -11.975947 -9.547156 0.13628776 14.061307 2.7158124 -2.510481 13.631863 7.4654307 23.26797 -14.963697 -2.6412292 2.3351886 12.285848 2.3135824 -5.8192315 -1.8420761 14.878829 -2.4393897 9.592835 7.6605864 13.013974 11.6666975 -14.910868 -1.9253707 -6.3996315 1.7350909 2.7735696 0.95158 10.475981 26.902475 -20.357836 -0.29038358 -17.481789 -4.322158 13.390124 -2.983614 -4.809392 4.8600316 16.86448 19.58842 24.702143 1.0740476 -27.041395 -0.29768586 14.215618 -31.431551 32.126972 21.538588 -4.171991 25.299002 20.0924 -4.291214 -19.669197 21.150488 30.922304 -2.0804002 10.718763 2.011375 34.474636 16.763315 -5.5473356 -4.292349 5.4607573 19.25315 33.05536 -32.093777 -10.39326 32.390522 -29.699764 4.4847016 17.14979 -0.34443915 -28.235218 6.303145 -10.934939 8.015976 22.221817 26.83767 33.126507 -12.822413 -20.54323 3.2640052 -25.327492 -13.837002 13.774343 -9.735919 32.220367 18.106594 -18.021322 2.4215226 9.143266 16.69296 11.299173 -5.349227 0.04234034 -6.193552 32.27755 11.484953 -9.706007 -10.787617 2.096224 -1.4209733 -9.025152 -1.1538426 20.362755 4.855821 -3.244543 -4.7373767 5.956937 3.8000927 16.169792 19.42017 1.7042288 -5.7616425 -4.5121746 9.464458 3.8134253 0.7862575 1.186034 -0.5150218 -11.270437 -10.39817 14.39016 16.954319 4.0647283 -1.8519582 2.6733541 -4.2888865 12.094102 12.552204 1.2747113 5.1314864 4.340339 -3.3131347 2.26884 10.275268 -9.195564 6.558212 18.007923 -4.2203045 -6.1333127 -3.9429996 -11.493453 11.268574 -27.782246 -7.948422 -9.661718 1.38876 -2.2246041 2.6501963 0.30558586 13.122209 -9.828925 -8.017632 -0.4709394 2.3574095 24.705812 -4.1637974 -6.539413 -5.5919747 4.404199 -1.8470292 0.5821357 -6.457209 13.009568 0.76791596 2.591062 -10.426589 -6.467135 5.1676364 18.266521 6.8775034 4.359089 2.404016 -0.8907259 5.690346 9.01189 -24.839722 -10.564373 -6.099235 -2.0183613 -12.82215 -6.017832 -5.1437206 9.563976 -3.656974 9.964751 -1.7561659 13.838117 -8.36247 -3.9386535 3.1810107 13.169571 -0.9809805 20.805132 13.887578 -6.000988 -14.783004 5.1884074 -1.2758965 -2.3870041 -5.6417894 -10.102873 -0.7372801 17.506226 -6.3093834 0.91885984 -7.870556 13.534277 -0.4397719 18.488638 -2.8054073 18.084227 -5.5270104 5.2818117 -20.252237 1.7670377 8.48549 8.578917 9.98794	Oleoyl-CoA is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oleic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of an oleoyl-CoA(4-).
53356728	-8.341857 19.460257 10.236634 -1.7537392 1.5827117 -54.793972 6.7476506 -2.2857628 33.577038 11.893645 -1.8261044 -13.181087 -28.25249 20.452303 15.292499 -7.151933 15.851287 -24.55242 -67.2899 31.44329 -16.711731 -42.25582 -30.562717 -12.646431 -25.377735 6.5846353 5.968354 17.347006 5.0653996 -16.521578 7.197028 -5.0125294 7.5861473 24.324306 48.366905 -0.9638584 -14.561409 28.506386 5.429787 -0.14736706 -30.756933 11.168896 -6.2136354 2.271281 -7.7837567 -1.0114903 -3.315957 19.305317 -1.9601066 58.946754 19.616335 -9.110067 28.472353 2.8802695 43.434025 1.366575 -11.820871 27.795254 -11.102893 -5.1126075 11.799076 -20.06133 2.2566428 15.710632 -17.134754 -0.4237535 12.299172 12.338212 -1.8813878 -21.755865 1.2033855 12.321305 -29.7263 12.856515 0.2644018 -19.191416 -48.407627 31.494411 -1.795152 7.662149 -27.56263 -19.075748 -14.728589 8.583096 15.763003 -6.631437 24.607756 6.2251635 21.690699 -9.787798 -4.290796 -0.59083766 -1.7259811 9.062213 -5.689505 -13.801409 22.995497 8.631768 2.096404 -10.961728 27.475986 -3.7806284 -37.61491 -0.9776024 26.721277 12.506632 -3.671467 2.8479834 3.7641077 13.775376 -21.085155 18.162981 11.270531 -5.469835 40.613976 -26.96507 -11.276801 14.81155 28.745655 21.844292 25.876139 10.101221 -30.867222 -10.291757 18.423845 -55.353764 46.055397 21.470945 -35.71771 22.023472 -0.6010056 10.784785 -35.124878 46.890884 58.975964 13.069452 14.059586 -10.248276 42.011845 38.80912 -23.6262 -0.9281795 9.740152 11.390895 60.00791 -19.644373 -21.631556 44.852707 -35.913464 5.8577538 24.114761 12.142575 -26.174229 11.377774 -0.5890051 15.239714 51.188755 27.164568 54.31013 -12.891178 -50.85855 3.6721897 -23.721375 -0.6024929 16.086746 -6.761114 77.541336 21.928795 -31.099821 -1.0639184 22.86811 32.205883 21.593111 -5.490515 -9.3869915 1.3607744 34.16999 34.66192 -8.585288 -5.728244 -30.824911 6.503635 -27.333069 0.3179146 2.1252036 -11.404814 7.58238 -21.942438 10.001323 -2.6762748 17.582281 14.994176 7.2093244 19.245056 3.4285812 19.11732 4.7252517 2.1659322 6.175544 6.824501 3.3684328 -3.8538918 15.518982 38.40023 14.886053 -2.1641629 -7.2974014 2.4822478 -1.4480796 22.247396 5.4996767 -8.05229 -21.6085 -11.662913 -15.046801 23.326366 -4.6758223 1.089272 12.069071 -16.782146 -6.6180577 -3.2653077 -0.80913 26.060215 -11.41818 -27.140886 -27.122149 8.692797 13.41905 13.499559 0.24237792 7.354044 8.19048 4.133921 -7.138528 3.798408 29.923664 -2.7491684 -39.03678 -17.63212 -9.410999 -3.3830173 -1.907809 -6.729839 23.493786 7.407386 5.2702065 -19.935703 -7.040507 -7.576405 9.80999 9.047228 -18.500454 17.102587 18.275257 23.615173 0.2872076 -40.603725 -17.452621 12.040157 -21.156488 -16.70509 6.446422 -3.890079 5.661971 -10.849662 19.2339 15.502564 28.402496 -5.4729595 3.2799208 -0.09108908 3.2770703 2.3859782 42.182354 37.72515 -4.9283943 -18.628756 20.097307 18.285826 0.5358696 -8.649612 6.684556 2.2025027 26.87905 -24.724194 -17.10486 -11.989828 34.328407 9.559286 12.628384 -16.826014 47.857597 -5.13492 11.518134 -41.284622 -7.2751102 -11.353463 22.354908 9.960275	Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched derivative heptasaccharide consisting of the tetrasaccharide derivative beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 3-position. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and a heptasaccharide derivative.
881	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Methanide is a hydrocarbyl anion. It is a conjugate base of a methane. It is a conjugate acid of a methanediide.
57399052	1.9890348 6.9659314 -3.1942642 -1.1634065 -4.512476 -4.826706 -5.2248955 0.59653825 3.436481 6.81417 3.298348 -3.366759 -0.8898991 11.032965 1.5547955 -0.9038545 9.013753 -2.2559822 -10.638999 4.427289 -1.616682 -8.852907 -7.479027 -0.48743507 -5.8043494 -0.68663764 1.5260878 9.877722 1.6222591 -3.881089 2.164492 -2.3880363 -1.6251662 4.624045 8.321566 -1.3808904 -0.20326164 5.0994096 -2.2001395 -1.8504499 -3.1641688 4.6376104 6.9192867 -3.3697662 -0.5450536 -6.619743 0.107674554 -1.0095468 0.010962553 6.01397 7.1152987 -4.277971 4.1856365 1.1175554 4.3666267 3.969739 -3.1776893 2.7224698 -1.2519795 0.9317096 3.9606688 -3.1403441 -4.0967693 9.019413 -2.8273475 0.35349822 4.0581274 4.558929 2.2346115 -1.5850067 -1.5500245 1.5412313 -4.6244783 -0.23072903 3.12167 -2.9618208 -6.1695743 8.740118 4.7911572 5.750522 -4.3771553 -1.1847454 2.0691488 5.8540964 1.0615232 -4.6357613 3.638613 -3.3354828 9.239578 -4.528462 0.4516559 1.3439127 -1.7840911 2.322936 -4.511184 0.9969956 3.0239162 1.9766365 -1.8633384 -3.0017786 3.0572095 -7.307811 -8.22889 0.8699919 5.3866687 2.8321054 -2.0128481 -5.735007 -2.0836194 3.162318 -3.597165 1.8988979 1.0974414 -1.8797171 6.9718394 -4.7837515 -0.10903146 -0.37349978 5.4318085 5.221372 1.0631038 1.5371954 -2.8482385 -3.4650536 5.112324 -9.255149 8.473936 1.4486711 -2.7788541 6.3975906 3.0062366 1.6290109 -9.045836 3.7586384 10.852898 3.5629385 3.0756078 2.1674378 7.1800427 8.165336 -2.7981875 -2.4891124 -2.3313456 2.964764 5.075438 -4.9664416 -3.1521914 4.499756 -6.8507013 -1.110992 -0.6961979 -0.54741675 -9.976037 3.6064484 3.852001 -1.4227043 6.8140635 3.9689589 4.40173 -5.008376 -6.6234922 2.908387 -3.3166957 -3.5118618 -3.9635346 -0.7384653 10.59474 4.423701 -7.8534493 -2.6166537 0.52538186 5.330842 3.1099596 0.99679554 -2.6389003 -2.6193645 2.2943153 6.9049473 0.21196212 3.3506715 -1.5959835 3.040264 -7.175926 -1.9865258 1.5552255 -3.4440653 -6.1377754 1.3384974 3.831096 0.282206 5.0777044 3.997194 1.3686098 -0.8461157 1.1824261 0.13018458 5.708151 -1.4042463 2.1450822 4.6263843 0.77193844 -3.933389 2.248591 7.453484 2.660243 1.1261142 2.8859634 -2.3073401 4.309975 4.6556044 1.7382592 0.36456513 -1.3295726 -6.136646 -0.06106249 3.238378 0.20459156 -1.6110132 1.8837842 -0.09823966 1.2397939 -3.668895 -2.6045413 3.173565 -3.5204742 -5.2260737 -2.4098272 -0.27921373 1.1653746 2.716969 2.6161118 2.0047688 5.2317467 -2.2814367 0.5831804 2.4569685 2.7755284 -0.71265 -3.5493264 -6.34883 -3.1999912 -2.0904584 -4.491354 -0.14607935 -1.246892 -3.3213203 0.052161314 1.0537636 -2.9184706 -5.793362 2.8483856 3.9124668 -3.1997387 3.338728 1.435794 4.1589108 3.5401618 -4.9266176 0.5961107 1.7365217 -4.8550286 -0.85838187 -2.7333627 -3.5806363 -6.8467336 -1.5885046 1.284321 -0.19831127 2.2718608 -0.17200063 -0.95716214 -2.3472464 -1.7605964 6.32583 4.0889783 -3.031465 0.0023723543 1.9164941 0.8953998 -3.2060463 -11.143054 -3.2061145 -1.9793605 3.5058756 1.1781411 -6.1370096 -7.0809917 -1.181398 6.637719 3.179533 0.47238144 -2.2220545 11.194628 1.2930495 -1.2992765 -10.589857 3.956771 -3.582612 0.38633576 6.6447453	6alpha-acetoxyisoinuviscolide is a sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, a methylidene group at position 3 and an acetoxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite and a plant metabolite. It is a sesquiterpene lactone, a gamma-lactone, an acetate ester, an organic heterotricyclic compound and a tertiary alcohol.
132282508	8.237911 20.89218 7.097387 -7.96638 6.380673 -27.865164 -4.3812857 15.778451 9.344448 14.529028 15.835844 -13.197667 -5.4659996 10.532005 6.836745 -9.745958 7.5948734 -2.6978374 -38.150963 14.899685 -23.524761 -23.954424 -21.757708 -17.36525 -20.051342 8.638328 4.2563195 19.888401 -7.641829 -16.500618 -0.63176715 -3.1177983 2.980728 17.873722 24.5829 8.03327 2.2698045 22.60365 -1.5733236 4.5111265 -18.109564 0.3564976 -2.6080909 -7.549647 -17.52308 0.54103065 8.523293 0.49290925 -3.709239 13.201548 24.156279 -3.5977745 16.745474 9.113011 22.67057 -4.7876396 2.069201 0.86492133 -10.243606 -11.475822 6.5434456 -13.347733 8.801163 15.7797785 -3.9930568 -2.1738741 8.815714 2.7769442 5.67297 -1.4225554 0.36333293 9.465731 -22.949322 9.223825 -1.5976139 0.029318929 -23.62188 11.203784 5.9341784 7.405321 -12.921997 -13.633556 -2.0432775 7.7929616 4.499214 -4.093043 14.971912 8.88624 18.75518 -9.921131 -4.8086205 -0.10322106 6.5490403 3.2365925 -9.104676 -0.44751796 17.206848 -2.157335 6.4933395 1.8426509 12.657524 7.9359097 -13.619399 -2.4180405 0.45727542 -0.8449865 -0.4283526 -3.8153028 7.589738 24.333632 -21.413967 -3.714755 -9.926812 -2.0751634 20.55767 -2.8671896 -3.589576 1.0716147 17.069593 14.25031 21.937098 -2.0872152 -28.658232 -2.2116702 13.453379 -30.614897 33.076855 17.461224 -6.2391977 22.807234 12.9114275 0.0037609637 -22.098421 23.102297 30.411839 3.9046693 10.373004 -0.3163831 30.121696 19.784706 -3.2994208 -6.0711393 3.8387687 17.733503 32.312683 -23.882292 -7.415474 32.293762 -26.247442 3.8704863 17.76113 3.7867837 -24.672453 1.5320697 -6.5894384 6.832082 23.821568 23.63028 28.07638 -12.629634 -20.154234 2.7669485 -23.325386 -11.058271 10.046256 -12.604703 34.25479 15.259801 -22.300407 -0.6607925 10.391122 16.011396 12.128042 -8.059656 0.4591322 -7.49396 27.869478 13.900212 -0.5310332 -6.8505373 -0.5454395 0.092660606 -10.937511 -2.632257 12.215459 -0.38064125 -2.6946144 -5.353476 4.173642 0.060904898 16.932425 15.994459 2.8651528 -2.1784492 -7.345793 6.4408984 2.8252344 -2.2503493 -1.784953 -0.29700595 -9.752171 -10.782533 13.668331 22.241692 4.8155503 3.2226257 1.569319 -2.8524792 12.038694 15.662191 3.197058 1.3622406 -3.323237 0.9339985 -2.3525121 13.915431 -4.4486594 6.8192654 13.429783 -1.7730833 -2.8213475 -8.540355 -9.450809 9.620172 -18.663591 -13.597136 -7.1461816 0.637448 2.1804368 -1.5318431 -0.97949415 13.345249 -4.784524 -6.5747833 0.5431265 2.40976 23.085154 -4.5711994 -5.564968 -6.977045 6.740848 -0.8303764 -1.9570948 -7.1523767 15.887268 -0.5712717 4.187039 -7.324832 -3.5326145 -2.5643642 15.682288 8.462607 4.490435 1.6297271 -0.5728955 10.578767 6.216277 -24.096031 -6.9160132 -3.4748101 -3.9260485 -9.584794 -2.6079643 -4.0842814 8.259449 -5.772351 7.069865 3.6862323 12.947934 -6.7958426 -0.9421745 6.7674556 15.439789 -1.4236487 27.050943 9.018268 -1.0257584 -16.57259 1.6418604 4.905732 2.5144923 -9.234472 -8.125108 0.20693853 15.786746 -12.371344 -3.0103743 -9.622792 12.161462 -3.8388956 17.286785 -1.7657964 21.055359 -6.8506646 5.4016304 -22.07546 -3.371331 7.8367896 8.01141 9.807849	Oscr#9-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#9-CoA; major species at pH 7.3. It is a conjugate base of an oscr#9-CoA.
5280844	-1.7695401 2.1381803 -2.7937615 -4.9290485 -2.5904562 -4.6944056 -3.531819 3.3629875 -2.3280554 4.228007 4.957598 -5.4184356 3.453728 5.197148 4.818632 -2.9120498 3.8699245 -0.0596409 -9.561239 -0.79894876 -1.0195947 -4.9149547 -1.348689 -7.837414 -0.18144275 -1.9919302 1.3130445 9.994422 -3.3827496 -3.9847693 -0.99079955 -1.270094 3.2114434 2.3576806 3.4921973 4.7486897 1.1043429 2.8356109 0.97360474 -0.15549266 1.440361 0.5792909 0.5272483 -6.2379684 -3.341018 0.19142033 3.638771 -0.48551723 -0.69623744 5.7257285 6.1363926 -1.8847562 4.7230105 6.143391 2.2393575 -0.99946505 -4.467674 -3.9123228 -1.798678 -3.435587 1.600157 -3.6644497 0.15227397 4.985795 -3.8887808 2.380585 1.8582243 -1.3171599 2.3492427 2.4411328 4.061283 2.1746383 -5.554501 0.74567276 -2.5732846 -1.307749 -6.007689 3.5910182 5.252076 0.6596453 -1.8917899 -2.0374572 -1.4083914 1.485296 1.3107378 -1.0954472 -0.16542752 -2.2020156 5.388537 -1.0398949 -1.2324111 -1.0665405 4.124082 1.5188944 1.094434 0.36150882 3.3732982 -0.5247396 -2.4653876 -1.6747311 0.81100184 -3.3860826 -6.634369 -3.0766559 0.3010404 2.0913632 -0.98609304 -2.3451197 2.8940794 1.1316307 -1.7865376 -0.6126364 -6.313908 -2.0773315 1.2545105 -4.0561466 0.8625165 2.659263 2.9401693 8.350897 3.9418757 0.32159203 2.8148723 0.7259219 3.623044 -7.8027925 5.4857903 6.143895 -1.7856684 4.3294234 4.4712 0.9448111 -8.763611 3.0358827 7.38743 1.6509216 -2.375324 -0.04705611 10.747671 7.5041294 -5.0369987 -0.8583343 -1.8475981 4.7521453 6.7272334 -14.008083 -2.0892766 1.0455407 -8.998821 2.3655756 0.75435084 -2.5816784 -12.141651 4.348798 1.7896836 -0.12703234 5.6005273 5.1885157 6.8393955 -5.9021616 -7.508214 0.8842544 -1.0636178 -5.681986 4.044785 -2.4474907 4.92464 6.183872 -5.0169363 -0.7822546 1.8715817 4.874099 2.9254923 1.5021609 -1.7327825 -1.985096 7.508982 5.632882 -4.4528694 -2.0517642 3.7183225 -1.3174373 -7.4262815 -1.5522654 5.404648 0.6666951 -5.79686 1.2730845 -0.35551238 1.5426134 3.5425286 4.293461 2.4855797 -1.1834127 -2.47098 0.13493441 5.42495 -0.3143023 0.6127695 1.055916 -0.4286567 -3.8931282 2.383005 3.9528646 -1.5772799 -0.846578 2.59467 -3.7232344 4.1574197 1.616859 -3.7573678 5.0310555 0.8426802 -4.543849 4.840255 -0.348402 -0.09019391 0.53871286 4.2039795 -2.7442875 1.0166572 2.202423 -6.9749775 2.142846 -8.307769 3.0704646 0.46294063 1.3539674 0.40448582 -0.5729859 2.134318 5.2005687 -1.7432469 -4.183011 0.33451396 0.8026636 -0.25047636 -2.1558146 -2.3895526 -4.3636436 -0.18151914 -0.054103136 -1.6630403 -1.2674171 -1.4079838 -0.33660632 2.040278 0.5308735 -3.58807 4.454033 2.7341118 2.9359844 1.3390476 0.6101893 -1.441177 -2.0868382 3.6775334 -4.8049746 -0.3001366 -4.151031 -1.7466708 -7.0421 -4.9175134 1.3427398 -4.279444 2.944252 2.132564 2.8024294 2.2232807 0.515621 -1.0518769 -1.9134598 2.2032194 7.780545 3.928765 0.568368 0.88264495 3.678233 1.9702082 -0.054204762 -9.009014 2.4639027 -4.201916 1.668787 4.5034876 -3.4651873 1.4238344 -0.28301814 7.0715775 3.4305365 5.3392925 1.9242992 5.3126154 0.06361963 -0.095364496 -4.945785 2.437284 0.8701016 2.9866042 3.631301	3-geranyl-4-hydroxybenzoic acid is a monohydroxybenzoic acid having the hydroxy group at the 4-position together with a geranyl group at the 3-position. It is a conjugate acid of a 3-geranyl-4-hydroxybenzoate(1-).
5280892	4.4653077 7.790794 1.3727553 -5.798652 -2.1554992 -7.2495317 -4.967145 2.5104792 -8.884111 7.4047003 11.298546 -7.099851 4.934307 3.4087842 2.5108163 -4.3890657 5.236903 5.6731977 -12.903058 3.8690958 -2.765504 -3.2937853 -0.6743369 -10.047813 -5.6701455 5.9445715 3.9685647 13.440625 -6.2087398 -6.465041 -1.7196958 -4.78368 -3.2649236 5.6782846 12.519351 8.022938 -0.707696 8.337954 -0.14747505 5.832193 1.2751809 -7.4337726 -0.8626641 -1.1451534 -8.68343 2.9117332 -0.6722872 1.3847064 -2.691639 2.8681765 7.0913124 5.6052322 5.9918656 5.954159 1.8654903 -4.9279466 -2.1373098 1.1052872 1.8069139 -5.265619 0.62482566 -9.171106 -1.2845256 11.204427 2.7429748 -0.21515107 2.191202 0.18304513 5.7560487 -9.461987 5.7344713 -0.695783 -6.0139623 2.2816212 -1.098215 2.3131704 -5.6361895 8.477721 3.3199613 3.6122475 -4.366291 -0.28112337 1.9658031 10.742895 1.8918366 -1.6548752 -2.6104953 -0.06652908 10.190577 -6.7774653 3.1439052 3.4029505 8.005811 -2.026907 -1.8482431 0.35589206 -0.6163094 0.10352622 1.308957 3.0660775 4.2005887 0.99272186 -6.187864 -2.3402472 -6.5364537 6.294101 -2.124346 0.9072215 4.689851 7.67369 -6.0384426 0.5835813 -11.579951 -5.1458697 -1.592769 1.8298826 -6.926936 6.7110767 5.7385354 9.907074 13.127835 0.7521216 2.628042 1.3042154 8.214415 -18.367325 8.902387 12.269736 -5.1401176 8.98961 9.7673435 -6.4651537 -4.2899528 2.2214465 7.8819017 -5.7161593 2.3035536 1.3420589 12.69511 3.8214574 -3.9472713 0.9091814 3.9304538 5.5521502 9.310614 -15.041909 -4.7833047 8.495915 -7.292625 -1.1028144 -1.1684494 -2.175697 -9.956175 2.9495792 -1.0670241 1.5435513 0.068501964 9.667009 14.532488 -2.2415986 -11.461754 6.8496566 -0.69556046 -5.706238 8.084065 0.5471426 3.9152222 10.219421 -3.6791954 5.474981 0.50930685 9.240516 -1.4916215 3.477184 -2.2576602 3.0050046 13.928544 4.0248265 -7.2004075 -6.0103736 2.188043 1.8968487 -7.2858844 -0.5509007 7.1762085 4.099427 -5.6253386 -2.0384355 4.409061 6.9687905 3.6576102 11.902188 1.8200167 -3.7738812 3.0268896 6.6107554 7.4727497 3.9007294 6.8254657 1.7673234 -0.58537364 2.1327837 2.5101402 0.022538707 4.0336447 -4.793603 0.99876225 -5.3595634 3.882598 -2.6296272 -2.692096 3.0091662 6.290597 -9.692206 4.532077 -3.9702706 -0.37417156 -6.5875587 7.124555 -3.9446416 -3.1698127 9.403571 -5.112602 4.908233 -15.372255 4.023783 -8.139711 0.60912555 -4.3798 6.221264 5.3403997 2.1532404 -0.4901359 -5.0947027 3.0664566 -1.3989357 8.939754 -3.998651 -8.212901 -7.8820224 -3.1761537 -1.6930782 1.3914077 -3.5103884 0.24478 4.998131 -2.3842478 -1.1333214 -4.6133265 9.823514 8.618204 1.9102473 -1.3166764 2.297643 3.6103945 -5.265648 9.891928 -2.1056123 -8.807142 -4.786162 4.7027054 -6.405948 -3.3766758 -3.7021513 2.8267574 3.0164073 8.629434 -3.7601373 8.144104 -3.3134835 -5.687262 -2.0112243 0.76380175 2.8263607 -0.6194606 12.3399105 -1.1983087 1.8624349 6.3642635 -5.4405394 -7.9418826 6.235025 -3.9771967 1.286827 7.985964 6.472698 0.69558597 -3.232091 8.386394 6.8869343 6.029911 1.7694656 5.1088495 -1.5855025 2.551227 -1.5754987 1.9230881 2.0962603 3.613315 2.5230548	12(S)-HPETE is the (S)-enantiomer of 12-HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of a 12(S)-HPETE(1-). It is an enantiomer of a 12(R)-HPETE.
5355967	-1.3627446 5.417127 -1.7481092 -2.8877034 -0.21551476 -8.427153 -6.6964316 3.410149 -6.1122193 3.6310863 6.8336816 -3.615982 1.6481768 3.0749738 4.2810063 -4.0245185 1.4529213 0.65704453 -7.591429 4.3516355 -5.0230427 -0.22211301 0.8300375 -5.714039 -0.37979153 -1.9463102 -0.031558752 6.1470337 -3.226764 -4.8933263 -3.9595568 -1.9721472 1.1845714 3.092278 -0.030769382 4.9167185 4.2671695 1.8478562 0.43480182 0.7115594 -2.1802537 2.6151035 3.151422 -1.6627784 -4.646577 -1.9512004 7.043194 -4.060781 -3.595585 1.893755 6.970395 1.8887279 2.639288 2.3405933 -3.3025951 -0.37590218 -4.5606413 -4.1514354 -4.663347 -0.16502112 1.3374908 1.0033278 -0.14414129 1.0846095 -3.2887483 4.317197 -1.1295455 0.19467646 0.3848248 1.2581882 0.9662025 3.174386 -2.7005513 1.0676203 -2.4936314 -2.1548462 -5.3217535 5.5821633 4.849551 7.6559362 2.5726752 -2.9622793 1.7197721 1.4141808 -2.9749336 -2.5233548 -0.78491604 -2.8726025 5.951822 -0.060762703 -0.5120979 -6.5357156 -0.37336135 2.783525 0.1089274 0.6810411 1.3378996 -2.448076 -7.791622 0.10935246 -4.1315107 -1.6756651 -4.2022724 -1.4082406 2.2836077 1.1055133 -0.30033863 -5.332175 2.1739926 0.8044388 -2.9543207 -3.9172647 -4.52181 -3.975782 4.0217705 -1.9176655 3.6362638 3.5240295 -0.9222772 6.3414054 1.153046 -1.9184828 -2.638274 -3.2306879 7.601451 -5.496381 3.8354628 3.8033924 1.0548898 0.7632045 5.530301 -1.2273349 -6.1574736 2.3852978 3.0925574 1.8303419 -1.6026944 -7.022979 -0.46732223 4.0110145 -1.5606241 0.98458004 0.2426929 2.837354 10.242732 -5.9532647 -2.3555658 2.207067 -3.844621 0.5233406 8.879223 -7.2719226 -7.6434593 1.2334692 -0.46632558 -0.24872634 0.7588223 -1.3982422 1.5013969 -6.793309 -0.95861447 -0.41329503 -2.8169155 -0.50547683 4.222735 -2.2596266 8.617752 3.5794675 -4.4221945 -3.8186235 -0.0057594627 -1.0950997 5.4719396 0.6966077 3.239414 -2.9472587 5.274771 0.24101207 -5.692107 -1.7599641 7.682047 1.6259626 -5.6630135 -0.5380246 2.9488225 2.7283263 -7.562073 2.83309 -2.5009449 0.08055826 7.2198496 -0.90074337 1.1986523 -2.4388952 -3.651127 -2.4961817 6.6046224 0.20927224 -0.4894317 -0.24309331 -0.49091706 -10.073876 2.5088372 4.213062 1.0536356 1.1353879 2.1251757 -2.6627934 6.7673864 3.8140705 -1.864496 7.170929 1.982611 1.0643445 5.531535 0.38828063 -2.5595884 0.78730947 -0.8500288 -2.7311947 1.7084358 -5.2863984 -6.789467 -2.3837283 -6.063423 1.4742283 4.909133 -0.17059156 1.6735542 -0.6781161 2.1742218 9.958129 2.3540697 -0.9035111 -2.0306127 -0.7866001 -3.0123303 -0.45027307 -0.9192276 -2.0458868 -0.829452 -4.136106 -3.2512724 0.16912174 -3.1525657 -1.9474151 3.7343001 -0.8722036 -5.954786 2.6953378 1.120666 6.5950594 4.4253354 -1.5524616 -4.7177 -0.17418638 3.7230096 -2.3962963 0.41976705 -5.8171806 -1.1132619 -2.42885 -4.8097615 2.053412 -5.2811685 -2.5047524 -1.3399975 2.0908856 0.20038758 4.3394833 1.4723043 -2.6774287 1.9466118 8.2074795 7.3123617 -3.8275757 2.4292667 5.552912 0.9457503 -1.3417764 -7.8234615 -4.626838 -4.463944 6.9189124 3.4890497 -1.9651834 5.765592 -0.735354 4.2962084 0.5985322 3.4819887 0.7311898 4.220308 -2.0068161 1.6782482 -2.1194017 1.0318917 0.90416634 1.5324749 4.15392	1-phenyl-3-(phenylsulfonyl)-2-propen-1-one is a sulfone that is 1-phenyl-2-propenone with a phenylsulfonyl group at position 3. It has a role as a metabolite. It is a sulfone, an enone and an aromatic ketone.
6443339	-0.72050285 2.8401856 -2.1825578 -6.2467685 -0.9306894 -9.090743 -5.0652466 3.0396047 -3.5021143 3.5353622 10.7914095 -8.588817 5.690593 9.337042 7.6988344 -1.5115914 5.9360266 -0.016989201 -13.081663 2.8266463 -2.481544 -7.3880706 0.81039053 -10.020156 0.76311255 -2.8316538 3.8085742 12.65408 -4.288027 -2.7021058 -1.5536573 -2.0933406 3.6204891 2.7585752 3.2424195 5.345718 3.6737149 2.3597484 1.8931755 -0.951295 0.31587094 0.34833702 -0.102763355 -8.423545 -0.09315154 -0.71262705 7.2249656 -3.8766758 1.1275889 7.0488257 7.5043902 0.5284947 2.9850018 5.580382 -1.0724263 1.5057138 -8.358874 -3.6339815 -2.0241644 -2.556846 -1.505742 -2.3167553 -0.6938044 3.671092 -2.6696346 1.0277231 1.8951421 0.52376163 0.34912974 3.2362154 5.6815753 -0.0968526 -4.840208 1.030375 -3.8448846 -4.6362586 -9.225384 8.788155 9.188679 6.0735273 -0.008934297 -4.426548 -1.6257243 0.58686346 1.1148865 -2.2622766 -2.3103845 -3.7833602 8.712235 -2.4873028 -1.5532635 -5.4814057 2.6114051 1.2281942 1.1970785 1.0046006 3.0549672 -0.08259508 -7.2457004 -0.6525351 2.9781446 -7.225076 -8.94132 -3.233072 2.7567637 2.7014663 -1.3378716 -3.6860218 3.3391414 -2.3676937 -3.6977665 -2.3730376 -6.2348084 -2.9005733 5.283326 -5.584646 1.3076985 1.7196655 2.338413 9.776556 4.7484527 -0.5874011 -0.6976845 -2.2545724 7.755838 -9.00354 5.55851 7.133424 -4.141939 3.1809568 3.6715367 0.072678044 -11.365922 0.606157 9.788287 4.5801325 -2.9576685 -3.886157 9.145036 8.640951 -3.986165 -0.82934237 -2.3060575 5.8530464 9.871827 -13.851328 -2.5306833 0.7765681 -8.283977 1.2620776 5.4997597 -3.23893 -15.948698 4.6016874 -1.2712955 1.4796636 5.114095 3.6692023 2.9541724 -8.705263 -5.8765016 1.8032151 0.5448983 -5.4946017 7.8692207 -2.5596762 10.008728 7.313427 -3.9929285 -4.798019 -0.4403072 5.8815513 6.0001287 0.70254874 -0.5872587 -1.4457569 7.2475543 2.400462 -5.5575905 1.5682117 6.131484 -3.5302856 -11.294713 -3.880324 4.924414 -2.194074 -8.188986 1.5878495 -2.010928 2.1152635 6.484703 2.7400482 2.680895 -0.53735065 -4.440901 1.4709375 8.040215 -2.902792 0.36240447 0.040784016 1.8879256 -8.071472 3.2518034 3.4996605 -2.1678019 -2.282566 1.3595216 -4.418437 6.9918017 1.0799623 -2.8456662 6.9484367 2.2475448 -3.1827307 5.1498117 0.39945915 -0.21153235 1.2877598 0.95248306 -3.3154283 1.9104146 -2.5151532 -8.330357 1.0003451 -8.232205 2.1107373 4.1770096 -0.7809601 1.0472398 -2.750489 4.907047 8.894489 1.0464737 -3.7321796 -2.9076614 -0.48374903 -3.3376148 -1.5598117 -2.1569543 -5.196907 0.26075643 -2.4213717 -2.601285 -1.5613251 1.4258575 0.35122627 0.5596874 0.51766086 -2.955306 4.400624 1.6882948 6.973162 1.2579875 1.2904085 -3.7232912 -3.270911 3.8841085 -6.2167654 0.4743623 -5.453586 -0.37235388 -8.397444 -6.9788213 1.9769703 -7.874364 3.3604772 2.6372468 3.5252833 2.309709 3.395522 1.9513512 -3.3271768 1.2676778 11.364356 4.7443733 -1.7551969 3.4514515 7.7553315 3.1690931 -0.3421549 -11.683603 -1.1236212 -5.9623985 5.02739 5.221272 -4.829293 4.2858 0.22197756 7.574181 3.2879272 2.9073632 1.8851787 5.48732 -0.18380128 0.49236304 -5.539887 3.6002116 -1.2313277 3.625791 3.1609058	Desmethylxanthohumol is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4', and 6' and a 3-methylbut-2-en-1-yl group at position 3'. It has a role as a plant metabolite. It is a member of chalcones and a 2-acyl-4-prenylphloroglucinol. It derives from a trans-chalcone. It is a conjugate acid of a desmethylxanthohumol(1-).
91666392	7.2499766 12.577766 4.896752 -14.010893 5.1466074 -10.094305 -5.3789697 13.257846 -9.060292 8.676168 13.377477 -14.172844 3.558324 -6.9504538 -2.397746 -9.63587 -1.0260241 11.192505 -19.656073 0.47659042 -12.182709 -9.1575775 -1.4155617 -25.424988 -7.7230253 14.785557 2.5057216 17.335482 -13.102932 -12.788694 0.8037135 -10.253161 -3.391483 12.641638 15.357371 12.079092 -7.5862913 28.417889 -5.113953 13.463575 -5.9315143 -15.707252 -2.3282888 -6.7700677 -20.287153 0.9969428 -3.0457232 5.9696374 -2.6862953 11.30769 16.682684 7.3626943 12.7478285 11.037426 10.979511 -15.172462 3.3817844 -2.556796 -0.6315835 -7.993017 -2.048173 -20.510925 4.042141 24.041506 11.462571 0.9066363 1.2176782 -4.6510806 8.950734 -3.383859 0.16218157 -1.7721852 -11.362472 11.8465185 -4.541038 2.2053826 -5.145868 11.655398 3.8626878 3.9924128 -13.6921 -4.9530525 0.43135035 12.500904 3.6538455 -1.1494952 7.8324966 8.355012 25.183603 -12.348466 3.9751477 12.596211 11.939587 -1.7684405 -0.75424874 -1.616427 6.3812075 -2.4312243 11.774733 14.167235 11.834366 10.573869 -10.397462 -1.8371443 -17.566042 8.274902 3.3076327 0.3915062 7.345671 20.098562 -11.153649 8.098655 -17.906374 -2.3754694 4.621664 0.55501604 -5.398455 6.706805 11.38224 17.885767 24.143265 5.900458 -14.793971 -1.1436975 9.381723 -30.86204 16.741217 22.318932 2.144471 16.559938 23.29127 -13.369618 -9.21871 10.482197 15.738749 -5.169825 8.884076 5.717483 28.10687 1.5723587 -11.716107 1.0126102 -0.47507796 10.803037 23.155418 -31.245192 -7.758293 24.063879 -18.217485 3.2231593 7.4500394 0.74658865 -14.501193 4.9527307 -10.322271 7.73693 13.401315 22.970049 30.25338 -3.657063 -22.017271 4.497753 -13.566804 -14.44805 17.48945 -0.32074106 13.210559 18.340527 -13.475109 14.231442 9.438417 18.386328 -1.5406675 0.870591 -5.407792 -2.5733657 28.786518 11.214413 -21.252731 -24.98232 2.6896856 3.4323826 -10.105821 2.7475796 14.389419 9.583195 -2.9737084 1.4858723 9.7774935 16.403025 4.6166196 26.84787 -4.9558835 -1.2091297 -2.081276 2.6807208 4.0150876 12.8442545 7.6829057 2.9973328 -15.690035 -3.3101165 8.070557 9.61275 3.786634 -13.398239 1.3604482 0.8836443 1.5066388 4.2418666 -8.338051 -2.2627308 9.794573 -17.887299 -0.11293556 -1.348885 -13.198748 -3.2614367 19.591898 -6.051001 -6.8617964 12.930078 -11.206941 9.89349 -35.647953 3.0820544 -10.211246 1.6404014 -11.742362 12.807394 0.58717006 5.7844267 -11.201849 -11.348898 2.728126 1.2102988 23.992195 -0.8554339 -8.969088 0.11251153 0.4736032 -4.3062263 7.2900405 -7.315983 9.011457 6.1244526 4.3449135 -4.9201317 -6.387281 16.125917 13.281714 -1.3160621 -0.41016877 2.6156325 1.7143118 -5.6478677 12.934131 -16.443336 -12.927536 -8.897088 5.0294466 -12.137393 -1.5165468 -9.836029 13.437833 -1.2970228 1.9471252 -10.890803 15.76905 -8.460255 -9.723322 -5.3109345 5.2506995 2.5337396 5.1107597 22.87151 -8.140056 -11.963279 14.220673 -6.454625 -8.2067585 -2.317465 -8.217996 -4.634441 18.951002 6.792389 4.1184096 -3.5895143 13.059512 9.375539 17.990278 4.195587 12.582087 -1.4678537 9.157615 -13.879425 8.242646 1.3300159 8.66955 11.499822	N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine.
71581090	10.064619 22.253202 7.972676 -11.428939 6.2672744 -26.15612 -6.73621 18.065405 0.57465106 17.097738 22.506748 -17.089737 0.9225491 6.087038 5.6641355 -13.209529 7.1656723 3.403771 -36.020317 11.803575 -21.984198 -20.092709 -17.77461 -23.057129 -18.560055 11.803462 5.46494 23.562172 -11.501873 -19.059294 -1.5657418 -6.528432 0.7993469 17.974552 24.7644 12.622772 2.679831 26.14102 -0.8965341 10.0267515 -13.235899 -6.6387978 -4.234472 -9.163315 -22.677622 3.2348864 7.6103826 0.7125406 -5.7937884 10.04138 27.108906 1.9855071 18.116886 14.18324 20.278303 -9.682768 2.6633887 -2.5880244 -8.323368 -13.818083 5.574893 -17.731533 8.107437 20.058674 -0.13397175 -0.0025106892 8.210141 1.0268052 8.642139 -2.5786335 2.7547727 6.196935 -22.087292 9.127693 -3.0180287 3.65891 -20.419039 11.4478245 8.628676 7.0683336 -11.600239 -11.589031 -0.45103627 13.313279 4.1116166 -2.8728843 12.080223 9.346979 22.105068 -13.3535185 -2.654191 2.928933 11.563391 2.0259624 -9.005893 -0.35288045 15.503521 -1.9632854 7.6700287 6.6375227 12.306214 9.981158 -13.940213 -2.4346943 -8.866796 0.14775848 0.9077408 -2.6982486 11.241744 26.643715 -21.159725 -2.7283218 -19.128902 -4.34194 14.871666 1.5349371 -5.831036 3.9944048 17.53697 18.846804 27.932117 -2.4283082 -23.81683 -1.1096237 16.087105 -34.579304 33.40511 23.727856 -3.618618 26.52354 19.796944 -5.642907 -19.926369 20.558403 29.113 -0.42083663 10.356318 0.2231782 34.172554 17.208736 -3.1705923 -5.6317763 4.774939 19.665968 31.936771 -32.114914 -6.8448167 32.06845 -26.696884 2.5631447 14.550848 1.066597 -27.641169 2.5262635 -7.6558385 6.5167255 18.961344 25.390657 31.551516 -12.312346 -20.960022 6.1100926 -21.618402 -14.977488 14.9223385 -11.727123 27.735924 18.293537 -21.465366 3.5870483 8.320343 17.108255 10.757067 -5.0419917 0.79636097 -5.935133 31.2707 12.270939 -4.9200068 -11.569462 2.9680645 0.92289364 -10.258415 -2.9302263 16.440008 2.8647754 -5.937026 -3.2626245 6.11734 4.8024836 15.507959 20.665102 1.9883211 -3.9151177 -7.1803956 6.7730627 5.850031 0.4028279 0.6424517 -0.47344732 -12.327286 -10.459274 12.959046 17.79054 4.2915974 -0.46440822 3.3850513 -4.1856422 14.275161 12.633386 -0.8858844 3.5235875 4.593018 -3.3907342 1.3250074 8.291395 -5.86659 2.7214768 17.72986 -2.7565796 -4.767201 -0.745274 -13.336391 10.104374 -27.550442 -7.1133842 -8.116562 -0.65076464 -2.9792619 1.4795619 0.93970853 14.014901 -7.8488035 -10.418308 3.204465 2.0513673 25.331432 -6.5494733 -6.4366827 -6.8149457 6.596717 -1.108952 -0.2419247 -8.422311 13.138606 1.3879758 3.1582532 -6.0845675 -6.265065 6.4222126 19.355892 7.9159837 4.827268 0.7980556 -0.7065873 4.9496074 11.029866 -21.728628 -9.733118 -8.511267 1.7234564 -12.470419 -4.3715158 -6.2080164 9.605416 -2.7510746 8.013591 0.4878083 15.0226 -8.604677 -3.7931054 4.553617 15.478176 2.0081675 20.759375 12.772427 -2.3140278 -13.515303 5.04436 0.35184014 -2.1425588 -3.999077 -11.119126 -0.09602672 18.145512 -3.8112419 1.3671485 -10.641637 12.25454 -0.43273714 21.345285 2.231895 17.366373 -6.766962 7.2847686 -18.623442 0.38471714 9.691389 7.16021 10.206567	(9Z,12Z)-3-oxolinoleoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-3-oxolinoleoyl-CoA. It is a conjugate base of a (9Z,12Z)-3-oxolinoleoyl-CoA.
16212367	4.675856 7.419766 -2.409178 -3.4262009 0.6279804 -5.179886 -10.5828085 4.089014 -7.3844223 6.7911377 14.581236 -10.624613 2.487016 13.113176 7.1354356 -7.63795 8.691134 2.6283653 -10.372433 3.389975 -2.5961132 -4.951731 -2.4542406 -4.7212586 -0.93579674 -0.07558325 0.076593384 11.776525 -4.6147876 -12.435647 -1.5906621 -2.9400656 -2.391037 3.9737291 4.2529583 6.0541306 3.249035 3.308269 -2.497026 -0.7159458 -2.759338 0.9646617 10.395664 -6.8009887 -3.991411 1.1311249 6.3508945 -3.7410147 0.28921735 -2.5990567 8.215749 -1.0370083 5.452069 4.884985 -7.440097 1.3450379 -4.772984 -2.511995 -3.3074439 -2.0248563 4.959282 -1.7976168 -4.4819274 6.5044155 -1.003629 0.9492688 -0.6288784 -0.058528543 -4.079709 -1.1684792 1.0476606 -4.556002 -5.047888 -1.650744 0.31853652 -3.1392531 -2.6249568 10.23523 8.604808 10.91928 6.88677 -0.7249828 -0.5283088 8.6984215 -3.642656 -0.102078825 -2.2742853 -6.004969 11.088601 -3.69039 1.2979394 -4.231472 0.736488 -1.4737413 2.281015 6.50639 -1.1420431 3.693291 -9.351779 2.3404632 -3.901794 -8.246913 -4.6692095 3.5363803 -1.6368037 7.3888173 0.9386046 -6.35826 1.5209876 5.677258 -5.650181 0.85100096 -8.519656 -9.914033 5.600166 -1.2741296 0.4580856 2.5104184 0.97602284 13.567339 7.091102 -2.1769848 -0.88392454 2.3637023 12.035511 -14.648477 8.821815 4.6764994 3.235286 6.830271 6.558339 -4.281078 -8.686017 1.682374 8.644009 4.154242 -1.1571817 -3.0827103 4.9775085 10.032929 -5.6762176 3.6165454 3.637564 0.9050013 11.434756 -9.277671 -9.420899 5.185317 -4.2638426 -1.3690311 5.80716 -9.186627 -13.130563 2.671008 0.9629172 -5.0771966 -2.755426 2.5104022 7.4869766 -7.0406694 0.35862398 2.9934611 -6.402301 -3.2305715 4.1043367 1.9754441 12.214655 7.0702024 -5.3268456 -2.7887328 3.6938958 6.1493883 3.6780882 2.6322138 0.67036307 -1.5461472 4.6913886 1.9892972 -8.126986 0.91649127 5.9631357 2.569832 -8.968118 -6.012747 3.4831822 1.1140032 -14.20417 7.2194543 -4.139106 0.31701833 11.490105 1.9585024 -0.4589846 -3.2848995 1.8463477 -2.3072114 6.223324 -1.9046593 3.014517 2.0508304 6.3528066 -8.488093 1.1317211 3.355732 0.4324345 2.7359648 3.494318 -7.5447874 8.101842 0.4911524 -2.778966 9.390026 3.7400522 -0.88164485 6.731522 -2.1367016 -0.2509696 -0.8886709 -1.6366601 -2.3825438 5.9755588 -7.259385 -9.396593 -4.79093 -7.3854895 -0.7182497 3.5714843 -3.8167965 6.199846 0.65078396 5.296914 11.071755 5.922493 -4.6302752 -0.89545655 -3.2312274 -1.5701377 -1.6021008 -3.944322 -8.708586 -2.3958843 -6.8272376 -6.5608873 1.608601 -4.55199 1.9420453 6.564293 3.114536 -6.762641 3.5980077 3.1763937 10.338152 5.5227036 -4.7031474 -2.8642688 -1.8564695 5.0932097 0.63184154 -3.401669 -11.768181 1.1469364 -3.509182 -10.5285225 2.1440992 -6.1522875 -0.4143098 2.6380513 2.330377 4.750591 2.459682 4.592051 -6.980089 0.960467 14.960899 6.2516675 -0.70748496 2.154181 13.110046 0.8975741 -4.2832975 -11.894469 -3.1766474 -5.116366 7.2624183 5.50281 1.1726258 1.8988295 0.31910157 8.331668 4.8741245 6.127358 5.18574 10.39189 -0.9378815 3.1230466 -6.1227965 0.9539503 3.1233566 4.0706754 5.46902	C3-indocyanine is a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an organic iodide salt. It contains a C3-indocyanine cation.
18603770	-1.3145697 4.0807886 -1.4514984 -4.490711 0.70958304 -5.6605825 -2.610079 3.6804702 -4.058178 1.1472361 2.349943 -3.9890246 1.0544993 -0.9083773 0.033157155 -3.0931332 0.24599597 0.10275297 -6.138958 3.5230577 -4.402075 -3.3684263 -1.2709199 -5.0508366 0.15408146 0.8639263 0.8158252 2.2077835 -2.366428 -5.7380204 -1.4213448 -2.1023552 1.9523474 3.2988908 0.5458092 4.034366 0.6781494 3.5034468 0.61437696 3.9438736 -3.0083833 1.2106566 0.9715017 -1.806007 -5.35388 -0.30570102 1.8996754 -0.082442194 -3.0435817 3.1478777 4.918112 1.323507 1.3960457 2.2306566 0.3024249 -0.9118877 0.13563654 -1.4379978 -2.2301996 -1.0939964 0.34584868 -1.4963292 2.9721448 3.1632197 -2.517028 3.9165287 1.0334312 0.74694544 -0.7711418 1.8104022 0.8871342 4.0572186 -4.161955 0.88844496 -2.8946807 -0.622172 -2.3469377 1.768877 1.1237315 4.993981 -2.3504431 -3.1293607 -0.42825484 2.4204497 0.39645472 -2.499922 0.5146853 0.41734383 4.5398083 -0.15195602 -0.8043649 -2.166765 -0.62947875 3.7655725 0.5438916 1.478338 0.2473004 -1.1364754 -4.9207835 0.4432822 -0.18623576 0.44738954 -2.8938732 -2.6351674 -0.22479182 -0.5650471 -0.9369723 -2.4826605 0.11270731 1.8547797 -2.7164447 -3.305787 -4.336085 -0.5478122 1.4971265 -2.255399 3.0619771 2.7204905 0.5424565 4.5267043 0.6196204 -0.90616506 -3.6746852 -1.0514122 4.3691072 -3.8697038 4.5067525 5.587291 -0.18108131 -0.052666865 5.913063 0.5303211 -4.1613398 2.810992 4.1132703 0.48452675 -3.117789 -2.6272416 5.169901 1.0293293 -0.5066258 0.17087388 1.0006248 3.726328 8.048594 -6.677112 -2.3054693 2.7517393 -4.031333 1.5574218 5.50299 -3.6902156 -6.6122904 2.0003471 -0.5931892 0.23718804 4.0282774 1.2569971 3.2188137 -4.2471986 -3.9535303 -0.48210466 -3.1839788 -2.8818629 2.366351 -3.7065144 8.09969 3.3013995 -3.0552895 -1.592969 -0.9418262 0.204259 3.1476946 0.039968118 1.8995464 -3.113266 6.952037 2.3056626 -6.846056 -4.705724 6.2387724 -1.3703959 -4.823502 1.4915967 4.3991914 3.2576323 -4.569541 1.003387 -0.26362348 1.9550343 5.9284563 1.4407767 0.58079374 -3.7806726 -3.5131083 -0.6949059 2.3811636 2.2442417 0.55315 -1.8238155 -2.7337506 -5.0761275 1.6101623 2.3295665 -0.26798087 -0.7932059 2.4009795 -0.18917796 4.03755 2.8162336 0.35334206 4.0771394 0.4310414 0.4242087 3.9202087 0.6634318 -4.9603686 0.4045395 2.4300315 -1.0806351 0.6709078 -0.6757142 -5.0704875 0.42805004 -7.328701 1.6318018 0.8486534 0.56834537 -2.5711029 0.9564141 -0.022284815 5.299452 -2.0395794 -2.8845057 -0.48803794 0.87849414 0.4842918 -0.2739358 0.061911397 -1.5726024 0.6097168 -1.2780238 -1.4730653 -0.31868342 -0.19090898 -2.850543 0.92404693 -1.7159948 -3.7004905 2.3137856 3.585896 4.022853 1.0789667 0.17487176 -3.1798239 0.29210034 5.101953 -3.1724215 0.5653971 -2.742067 -1.0566969 -3.6357296 -2.2782748 1.2653695 -1.1211237 -0.6301085 0.8074072 1.5479766 2.6663706 -0.3689593 -0.7387605 -0.3062211 3.0125966 4.8955054 5.798733 -1.6582085 0.023761183 2.054731 -0.12692274 -0.9558797 -5.8563223 -3.15628 -0.9070372 2.9401186 4.1714373 -1.3274524 2.6562648 -0.30086163 3.7251682 -1.0071613 5.5731735 -1.0557458 4.263533 -1.8582883 0.03758911 -4.566547 1.6826032 0.67053694 2.1850488 3.2075543	N(5)-phenyl-L-glutamine is an L-glutamine derivative obtained by the formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of aniline. It is an anilide and a L-glutamine derivative. It is a tautomer of a N(5)-phenyl-L-glutamine zwitterion.
29922751	0.18399881 8.228993 -0.19548017 -2.8374631 0.7761865 -7.8176856 -4.723101 4.623491 0.32557046 3.4340458 6.28303 -6.960489 -2.6089776 6.1594276 -0.76022846 -1.6059203 0.023346998 1.6482552 -10.031797 4.1403494 -5.721899 -2.3895266 -5.063076 -3.4505167 -3.0876715 1.2875221 -2.2619143 5.1877594 -1.7120078 -5.0866685 0.15464514 -1.5028399 0.28896138 3.3104527 5.1520963 2.3321629 1.2072239 2.733652 -0.7635841 -1.9626591 -2.7512405 0.38843814 -0.68843555 -2.6333923 -6.46527 0.5727197 3.1877687 0.3669609 -1.5180278 1.947346 6.531038 -0.4474806 2.4300308 1.7904193 1.9022799 -2.865179 0.31618917 -3.3213212 -4.003458 -3.1168377 -0.17959386 -3.8116493 3.6357498 4.383612 -1.8076844 0.6381511 1.1737672 0.78816694 1.4914148 1.2113336 0.9770839 2.40731 -5.1466036 1.1591481 -3.3012745 0.9760119 -3.8915253 5.768579 2.6588838 3.2060723 -1.8654282 -4.5568185 0.69381607 0.65240246 -1.5527906 -0.3315138 5.323565 4.9487567 7.4897776 -3.376905 -1.5754343 -4.0742273 1.4308227 -0.34123832 -2.3344228 2.13235 2.597914 -1.3557296 0.57062054 0.77205676 1.7166474 1.488115 -5.463258 -2.3475344 -0.93093413 -2.0440788 2.3903692 0.88971096 1.0266497 5.729609 -4.946214 -4.3040824 -4.100951 -1.4471083 7.4305005 -0.46299618 0.19336878 -0.05854878 3.7764432 3.9871495 5.7952766 -1.5085105 -10.148531 0.05432731 2.6469576 -3.9877713 8.745927 7.6237144 0.18119887 4.822744 4.4133134 1.6896771 -6.4266195 4.45787 9.159402 0.21874335 3.1572602 1.0746982 7.8968415 3.4077525 -0.14536017 -0.25196716 0.9122352 3.2686996 9.436022 -5.3071027 -1.998548 9.483374 -5.680987 1.7891942 6.9507165 0.21124044 -9.080614 -1.0492167 -1.3217545 3.067731 7.1288543 5.930128 5.833003 -4.627961 -2.098526 -1.6769192 -8.06747 -4.493882 1.8549927 -5.8028765 11.582823 2.2275279 -2.836815 1.8398958 3.2663872 -0.21620443 4.866318 -2.2684796 0.63178104 -2.21264 7.791214 0.864108 0.34837002 -0.3190857 -0.06385452 -1.502474 -2.578306 -1.4987669 4.503708 -0.04035942 0.8748632 1.0592086 2.102663 -1.4111087 7.2929792 3.64793 0.3172185 -1.362458 -3.8159466 1.8028182 1.0957336 -0.92585516 -2.3708448 -1.6188061 -2.300376 -4.161255 3.3003426 4.4084945 4.034627 2.1638262 1.2111764 -2.663018 5.284197 3.3485675 0.034977585 2.5802386 1.1445135 4.3762846 -0.7363899 2.1433313 -0.501914 4.877428 3.508821 -1.6827419 -0.63784254 -8.744349 -3.7178268 2.2882771 -7.2730374 -1.9483553 -0.8069395 -2.2947874 -1.0815313 -2.6069899 1.8871574 5.182977 -1.3194358 0.5083487 -0.791851 -0.8404765 5.6922975 0.0067896247 -0.71315265 -1.2186146 2.708078 -3.8499398 -3.0677004 -1.7598617 3.994658 -0.82390225 0.69576883 -0.78905165 -0.83257246 0.6699744 5.2067194 2.099812 3.3744497 0.719834 0.60925287 1.6823466 0.5051421 -5.7364087 -1.586457 -1.116623 0.45258582 -1.2448725 -0.46382892 2.4528182 2.5050762 -1.2322117 0.28308374 -0.101878345 0.9778595 0.050729822 -0.27369374 2.3265154 2.1507459 -0.7583239 9.788859 4.901598 2.943669 -5.760695 -1.1374606 0.71249974 2.0231283 -4.6567 -2.5450604 0.26204324 4.5752196 -2.6560879 0.91098994 -3.6235251 0.53855205 -0.52611685 2.313118 -1.1706349 5.7724147 -5.48325 1.3882364 -5.3208394 -1.8468868 1.8895355 1.6558079 2.2729352	Cidofovir(1-) is a organophosphonate oxoanion obtained by removal of a proton from the phosphonate group of cidofovir. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a member of cidofovir anhydrous. It is a conjugate acid of a cidofovir(2-).
135442942	-3.396062 6.9699664 -9.268118 -2.592261 1.0713516 -18.350414 -15.244793 4.970336 -7.6932583 12.002916 17.270119 -18.685787 -0.108558774 11.29086 12.122306 -4.020501 2.6055503 -2.2127712 -25.773052 7.6574636 -13.2908325 -5.7748027 2.855756 -8.317639 0.51780933 -5.252237 -2.5618558 10.424809 -10.452288 -11.420318 -8.670473 -1.6630961 3.3711681 7.385238 -3.3859262 10.141667 -2.3277366 5.485246 2.235091 1.7472135 -6.12181 0.9432693 -2.6893866 -0.93377024 -3.304617 -0.6764928 18.878578 -11.742692 -9.553991 7.569639 13.224863 2.8335028 8.1899805 8.688506 -0.16029269 2.0149357 -13.669966 -4.5825014 -12.061435 -2.5777748 7.9881773 -1.3457729 -0.675174 -4.425248 -5.707361 5.2452297 4.797212 7.399385 -3.463366 6.275187 7.084702 -4.529753 -5.6406126 2.5160573 -6.969357 -8.95494 -10.430041 10.042245 21.214573 17.359303 4.736753 -14.602774 -6.8638062 5.2923455 -4.3837123 -4.2329717 -3.2441444 2.5537193 13.074669 0.7058482 0.37911496 -10.034791 -9.095417 2.8862922 1.0889635 6.217129 11.985758 -8.300004 -9.770629 4.2963877 -9.627394 -2.6672757 -13.270015 -0.8924377 7.8354597 -2.9668782 0.80484915 -9.909141 7.537617 0.42909244 -21.224072 0.98519295 -5.1663475 -5.0548944 12.147706 -1.972764 4.1937513 -1.2306871 -2.1586223 15.352416 9.35798 -7.4123187 -11.596009 -13.3445835 16.223253 -4.293849 9.786473 10.629096 0.7913267 6.570894 5.474512 -3.6182876 -8.1707115 4.322072 3.8347988 -0.53342134 0.81032646 -19.007254 2.8066247 9.091075 -7.820675 -4.627284 -0.07878387 4.2470975 24.504576 -3.1481066 -7.0860243 8.634138 -9.609493 -2.5198925 18.727835 -13.72057 -14.244984 -4.9997 -1.7827222 1.9116018 8.831019 -1.1322365 -1.3581891 -5.007671 -1.0472664 -0.8285635 -11.311421 1.7726623 14.226778 -8.158207 17.97952 6.194165 -8.25851 -11.989767 5.790018 0.5479654 13.215437 -4.4646964 8.281564 -0.033302724 17.194372 4.0542846 -10.236328 -1.7745335 10.205568 4.9041104 -9.898982 -7.5282116 4.7928896 5.081139 -12.762566 7.5582147 1.0606308 -1.135312 17.069942 3.5369616 3.8749504 0.07317665 -18.400303 -4.9119697 8.316105 -0.975569 -3.8534737 -7.584317 -3.8241038 -26.685135 9.256733 9.274449 4.5209813 4.2334085 2.3437374 -3.8052146 16.797215 10.186845 -11.878355 18.48033 1.3994145 9.006457 9.424265 1.3575989 -0.06976988 6.4631834 -5.6372967 -7.10319 -0.54106516 -20.263174 -9.9078865 -4.544273 -9.637306 -3.2111855 19.527525 -8.530559 7.774285 -8.628485 5.32171 21.193361 1.7654419 2.6880398 -4.876849 2.7034664 -7.0095515 0.15863863 3.0718923 -3.6429913 5.47014 -16.056852 -6.414947 3.246941 -2.2789116 -2.0486479 15.342222 -2.8972094 -4.3547254 9.676345 -1.2813139 14.062937 12.046142 -1.5205154 -14.967301 -0.39408687 4.2099104 -10.652096 5.4552608 -10.463447 4.6747003 -9.65875 -3.4754562 8.118175 -12.503527 -3.4844184 -5.1248507 9.487216 1.5581423 13.386 5.1608515 -3.5369022 4.232914 25.344095 21.078856 -9.621107 12.314538 9.571797 7.7592278 -1.8387477 -15.715066 -17.933622 -10.858211 11.27452 18.252512 -12.427148 14.787445 -2.4057171 8.896139 1.0663089 10.243112 -1.4440398 13.969712 -6.276468 5.548963 -4.956866 0.36116242 6.1089196 10.129485 4.8657436	Amido Black 10B is an organic sodium salt resulting from the formal condensation of Amido Black 10B (acid form) with two equivalents of sodium hydroxide. It has a role as a histological dye. It contains a 4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonate.
5280581	2.9759557 5.5384717 1.0637461 -5.672292 -0.6334353 -4.100189 -4.410697 2.786561 -8.086939 5.8552403 9.057614 -6.559588 3.7578754 -0.15093529 0.48902997 -3.7524536 3.361673 5.733082 -9.726808 0.9916884 -1.4592652 -1.7739987 0.9855928 -10.188549 -3.5693662 5.6535993 1.3060894 9.894102 -5.151064 -5.749694 -0.04728927 -4.864541 -2.0638437 5.065365 10.163246 6.948044 -1.8062642 10.569357 -0.65685743 6.3361263 0.6323903 -8.609351 -1.3178369 -1.766329 -8.826209 2.385886 -0.90084547 2.1668687 -2.0576017 4.516308 7.0232916 5.0368705 6.7350984 6.312318 2.5078704 -6.021126 -0.65501845 -0.13664484 1.0585761 -4.0590534 -0.018654827 -9.740056 -0.3183064 12.176866 3.7425056 1.054767 0.85634065 -0.8683583 4.413634 -7.0870876 3.0714273 -2.0161364 -4.156181 2.7451696 -1.1932967 2.099846 -1.9717821 7.2194486 3.567086 1.6890178 -4.4915304 -0.23784643 2.033365 9.601333 1.8574555 -0.7632429 -0.6058973 0.7656797 10.19957 -7.6276546 2.1430075 4.570099 7.547667 -2.1184726 -1.0401357 -1.2081687 -0.13037905 0.26297832 3.0657325 4.730577 3.9012184 2.155805 -5.3021183 -1.11061 -7.8696923 5.977967 -0.061190538 1.1114041 4.346232 7.3453803 -4.35162 3.1318028 -9.887323 -4.122208 -1.1440028 1.0669798 -4.970686 6.5259714 5.8642397 9.163429 12.243682 1.735281 0.72696054 0.22145472 6.8222055 -16.238447 7.4914584 11.680708 -3.1503356 8.600543 9.985593 -7.4141417 -4.0397077 2.5261426 7.2563715 -3.7028263 3.7283556 1.1099182 12.083797 2.8531497 -4.2726746 0.8257323 2.0928144 4.4842052 8.781081 -14.835947 -4.7596855 9.518707 -7.9073825 -0.014043853 -0.08019297 -1.8372557 -9.079362 2.6514223 -3.1067247 2.3012831 2.1041474 8.693685 13.939927 -2.3533194 -10.760177 4.6486907 -2.5902753 -5.498084 8.296067 0.8160589 3.3797784 9.830016 -3.8868873 6.055612 1.8376555 7.0172257 -0.46962544 2.987159 -1.0071161 1.6003366 11.907689 3.3189275 -8.560047 -7.1631637 0.9032676 1.8144598 -4.3724113 0.7123319 7.692687 3.4407182 -3.6242113 -1.1117932 4.357948 7.3464584 2.092506 10.955686 -0.34227023 -1.6381713 1.4876153 4.3217382 4.817583 5.133023 5.929077 2.1844428 -2.866329 1.2186619 2.4225035 1.2138067 2.1634767 -6.0023975 1.0127863 -2.9675217 2.0609517 -1.2432234 -4.0980916 2.2350411 6.472907 -9.715382 3.9413984 -3.794949 -1.9113555 -5.7194843 7.08296 -4.1570454 -4.018299 8.903406 -6.1534586 4.5527883 -16.275816 4.329412 -6.7378893 -0.6654485 -5.2457104 5.610365 3.3908923 1.412054 -2.583334 -4.863196 1.7199268 0.664148 10.1326885 -1.76651 -6.6852913 -3.6748645 -2.3641925 -1.8422761 1.9661248 -1.5343182 0.5321536 3.6000736 -0.15069303 -0.52128553 -4.5131526 10.373216 7.998544 0.12985381 -1.790727 2.0593274 3.359137 -4.678795 8.800527 -4.250895 -8.0605 -5.556289 3.5156555 -5.244208 -3.2820537 -3.839658 2.8626719 1.55853 4.871584 -5.4716535 7.8263903 -2.7314556 -5.3153944 -2.5569859 0.88674647 2.8808763 -1.7951978 11.706218 -2.3222592 0.009633971 6.8712664 -4.9746556 -6.931503 4.101246 -2.7220242 -0.06967705 7.1866403 6.3663874 1.5724298 -3.678377 6.74222 7.0239277 6.0869555 1.3998129 5.152798 -0.7420301 3.8384905 -3.0728014 3.9320815 0.5464462 2.224491 3.077984	All-cis-icosa-8,11,14-trienoic acid is an icosatrienoic acid having three cis double bonds at positions 8, 11 and 14. It has a role as a nutraceutical, a human metabolite and a fungal metabolite. It is a fatty acid 20:3 and a long-chain fatty acid. It is a conjugate acid of an all-cis-icosa-8,11,14-trienoate.
136165270	-3.3083155 22.407505 -0.6009024 -13.171278 0.51767385 -29.206852 -6.1772227 13.24804 0.82111335 4.8293314 11.078464 -22.312672 -2.3522573 12.396491 2.399931 -8.702472 1.6996121 -3.5744717 -36.833706 16.043427 -21.489372 -18.963896 -12.615292 -19.305977 -14.11428 5.363125 5.680275 16.45195 -7.3897977 -20.262735 0.4710597 -6.523019 5.0007863 20.058067 16.69756 14.275808 -0.8066755 17.205814 0.63990754 9.007553 -11.6038475 4.056781 -6.3505177 -8.183949 -21.34636 -1.0885252 7.0274825 5.696788 -3.7749023 19.79871 19.416382 2.7442656 8.226253 14.077238 15.422354 -4.4837494 5.408233 1.232731 -9.007124 -8.236233 -0.33111 -12.151398 13.653948 14.391332 -13.241252 5.214861 10.03143 5.9423113 1.5554613 1.2151806 4.366413 13.408519 -20.566118 3.6412272 -9.051961 -0.7150545 -19.113985 11.725158 7.437511 15.815911 -14.036254 -16.96866 -0.80310136 10.516912 5.4870563 -8.895182 8.015136 12.163341 18.685923 -6.5444207 -6.647772 -7.66904 1.6255958 6.7666397 -0.5315532 5.1941533 7.0284934 -3.2455957 -8.987665 1.5604669 8.127199 0.785823 -19.79067 -11.793099 5.019184 -5.1964073 -3.998677 2.250047 0.31589237 15.165601 -15.348266 -9.911109 -14.288742 -4.356455 15.689813 -8.466051 3.191919 10.824545 12.288344 17.45899 13.93963 0.9523376 -26.521832 -5.204426 15.067331 -20.860302 30.96765 24.574883 -9.166446 10.786614 18.594069 5.4117894 -24.053078 17.120787 29.937735 -0.010541424 -1.4628055 -4.9365625 34.36845 11.406442 -6.1653557 -7.288675 2.741723 19.022306 32.07637 -25.890696 -8.019562 20.33745 -21.963333 3.460763 16.376596 -1.5075462 -31.93079 5.70588 -2.7923017 4.0178638 26.047995 16.076727 22.724445 -14.198943 -21.717297 0.51116115 -17.911688 -13.411588 10.604344 -16.652563 39.920383 10.892597 -11.490408 1.7315371 1.5360409 9.924153 16.282701 -5.995671 -0.6161382 -6.0300417 30.903849 16.999554 -12.930056 -15.630285 5.747324 -6.666779 -14.934183 4.844032 18.855133 2.6004398 -6.8783574 1.5449435 8.576859 5.1822586 25.503872 14.23154 2.6408951 -8.704454 -6.4401774 4.9586024 6.177305 3.0786655 1.1056526 -6.650159 -7.606228 -9.643306 10.187296 17.577028 4.8876343 0.84619546 4.2279887 -0.6366164 15.809249 12.328372 6.3999944 8.043213 1.6481148 4.2151785 7.2390447 11.724514 -12.26746 5.889388 12.337226 -5.7366495 -1.888448 -10.890072 -14.316128 10.117194 -24.91817 -4.4475327 -2.5445154 1.8194876 -5.9286237 4.1853456 -0.7285053 13.387678 -9.313664 -7.5076895 2.5776763 1.1038913 15.452309 -0.22850929 -6.981433 -3.0608656 5.150447 -6.938954 -4.4877443 -4.7498617 13.847914 -6.9940667 1.2087063 -6.0877914 -8.773518 3.853309 17.874743 9.863062 2.0813112 10.750225 -5.7199783 4.4849586 13.617593 -17.8906 -2.2915606 -4.1675596 0.08960286 -15.0746565 -6.3081 4.2382584 -2.170131 1.4341725 7.3869104 3.3178284 12.582338 -6.660819 0.7488289 4.701196 5.293325 7.4917984 29.885977 6.063693 0.879942 -5.836885 -0.5510643 0.6382892 -9.445085 -6.4785967 -0.21115954 8.590926 19.785011 -8.2504425 -0.811069 -2.0585403 14.886743 -4.8465405 17.617275 -6.8818927 23.37972 -15.654668 -1.133503 -20.416025 -3.0251894 1.269412 10.651523 10.27382	Tatiopterin is a pterin derivative that is an aspartyl derivative of sarcinapterin with a 7-proton instead of a 7-methyl group in the methanopterin moiety. It derives from a sarcinapterin. It is a conjugate acid of a tatiopterin(5-).
129626725	-3.6417415 8.872155 5.427512 -0.71228385 0.7687912 -25.33184 2.886587 -0.78608125 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233934 6.311497 -3.5097754 6.7408 -11.17285 -29.855234 14.134892 -7.050888 -18.814167 -14.158137 -6.500392 -10.976693 2.816549 3.4184935 7.470147 2.0028825 -7.3593216 3.0551581 -2.343244 4.1032 11.104007 21.169403 0.1931395 -6.7915707 12.531483 3.3900175 0.27957863 -14.058363 4.7865167 -2.36844 1.6353375 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463825 26.483076 8.889223 -3.8604295 12.765242 1.8578576 18.888317 0.1369295 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356169 1.5735579 6.6827927 -7.780188 -0.2158545 5.515553 5.3411765 -1.6555718 -9.703211 1.2744743 6.075592 -12.320817 5.235711 0.20912445 -8.515175 -20.865133 13.982515 -1.1725872 2.4864693 -11.048367 -9.360183 -7.04356 3.5319602 6.787878 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194477 -0.50835365 -0.63993907 4.3442273 -1.9256668 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918539 -17.53771 -0.68950176 11.661287 5.1059155 -1.4943489 2.9004598 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071708 -23.878445 19.86718 10.223584 -15.570824 10.235924 -0.11029625 5.890707 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.364279 19.973495 17.067009 -10.59051 0.04394277 5.359038 5.687135 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.1148357 -12.43861 5.0127115 0.21614589 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551533 -11.084051 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320934 9.814903 14.101135 10.698382 -3.1319087 -4.1172023 0.9727204 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.7911217 -12.452092 0.31195477 1.3533101 -4.8303947 4.324677 -10.554864 4.408814 -1.2951686 8.643358 6.6898656 2.99246 8.53321 0.7398002 9.830165 2.3937423 1.5452788 2.6700692 2.8579867 1.4173589 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276876 -2.8442123 0.7935835 -0.20725223 10.26616 2.808643 -2.8236966 -9.599147 -4.775314 -6.601723 10.438602 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474777 12.499078 -5.117874 -12.324971 -11.976736 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162159 13.570319 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682804 3.3170166 1.9003752 -8.680937 -3.494672 -2.4131582 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934175 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.244109 9.2020035 6.911906 12.634851 -2.559824 1.4023806 1.036209 1.3544112 1.3557962 19.317888 18.253464 -1.7847242 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369233 12.695848 -11.488305 -7.423477 -4.9910636 15.461267 4.7435975 6.320052 -7.4914584 22.012423 -1.8381581 5.521445 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Beta-D-GlcpNAc-(1->4)-alpha-D-Galp-(1->3)-D-Galp is a linear amino trisaccharide consisting of N-acetyl-beta-Dglucosamine, alpha-D-galactose and D-galactose residues joined in sequence by (1->4) and (1->3)linkages respectively.
13806	3.233699 8.092721 -3.2324798 -7.5686646 0.7538847 -3.7035944 -11.238063 6.8558908 -4.636982 3.6467524 13.293321 -12.333447 1.4401278 13.835548 6.8119717 -7.0883503 7.3136053 0.18053234 -15.2780695 5.17625 -5.3186436 -5.402578 0.26329827 -6.452399 1.0127468 -0.17845455 -2.5123248 8.775647 -4.378898 -9.980336 0.9043168 -1.9730188 2.4028885 7.4505796 2.125749 7.517772 0.6252291 7.542088 2.6612453 -0.77297974 -2.5300493 2.1509848 -0.6092547 -11.345467 0.7862906 -0.9568758 10.449287 -4.933051 1.8696502 9.127239 9.373113 -1.9997313 4.410421 7.913758 -0.4055049 -1.3076992 -4.044582 -8.148722 -6.720405 0.06845456 -1.0589602 -3.8483176 -0.9039721 3.4251542 -1.2459285 3.227112 0.94798553 3.943017 -1.9157459 5.3827567 2.6036797 -2.0168493 -5.3112817 -0.5273725 -3.3820586 -1.3497951 -8.194746 11.107988 12.2657175 11.830266 -0.019705057 -3.9189498 1.4609348 5.7011642 -0.25971946 -1.4649134 0.4048765 -2.8243997 13.548866 -4.888927 -2.3702228 -4.3761616 -1.9628525 0.08821565 2.7506828 2.6401725 2.8771205 1.6968431 -3.2169054 2.4608154 -3.59394 -9.535943 -8.066064 -0.8675523 3.274561 1.1486626 2.4235814 -7.9401035 2.5902889 2.14491 -6.624907 -1.8147539 -5.9818335 -1.3824106 8.832326 -3.545563 2.9874063 1.6599903 2.6628098 10.278995 8.099361 -1.5804605 -5.421815 -3.4594958 11.396812 -11.329583 9.696967 6.6077676 -0.59877956 5.0684495 8.756782 0.4046185 -11.779062 5.4510746 10.877555 6.1918125 -2.1279314 -4.552818 6.202938 12.601006 -5.5789866 -3.865552 -5.570384 4.0479283 12.345626 -11.072766 -3.1806498 4.006673 -10.805706 1.8601122 9.935773 -4.260298 -18.626862 4.026866 -3.9980223 -1.2024083 6.241388 3.50077 1.9534632 -11.249257 -3.98753 -1.2557368 -7.9969993 -4.648185 13.327619 -3.8539512 11.564503 9.368919 -6.678749 -2.8066497 1.4594895 3.4390044 7.712446 -0.3716395 2.0014098 -3.0399776 9.59931 4.509026 -5.7523255 -0.8440609 7.9156585 -0.078979105 -7.6269927 -2.6688159 4.1889243 0.5939681 -10.774092 7.2609563 -0.7777845 2.2143013 6.379229 0.7734364 -2.825169 -0.60996366 -7.322436 -6.8126435 2.2679875 -1.5453378 -0.721778 -0.65468365 0.22951949 -11.334983 0.50944304 5.833398 -3.5098784 1.2780756 -0.3844206 -2.3578513 7.836886 4.8030033 -5.8475547 11.018363 4.359699 1.2186402 5.813343 2.771214 -2.0559516 6.025709 -0.3386622 -3.6207244 1.4953934 -9.275731 -11.0014105 -3.874197 -11.350379 1.6357803 10.614757 -6.3721595 3.828891 -7.048317 4.829923 13.836895 3.1197453 -6.884135 -3.3426168 1.7138119 0.47134972 1.4602445 2.7403023 -1.4768414 2.6746385 -8.181151 -5.237709 0.63566816 -1.6283636 -4.983158 8.764363 0.99916697 -7.2733865 3.4883294 2.4587088 8.022415 9.584005 -2.07208 -4.069571 -1.5101587 5.474124 -3.4983928 1.8784618 -13.829498 2.6651554 -3.521807 -9.263144 4.754954 -7.50951 0.8795862 -2.627309 -0.037834823 2.345297 7.7452064 4.4099064 -4.6004043 3.748143 11.86882 13.1829605 -7.5589123 5.1213717 7.3033237 4.57093 -0.6352042 -10.735171 -10.228132 -5.210149 11.68936 8.862069 -2.5990257 5.882325 -2.3264008 7.9095225 0.92953384 3.215458 2.7437274 9.473837 -7.00592 4.3374224 -8.4093075 1.5448685 1.4601992 -1.9844704 7.015214	Rhodamine 6G is a rhodamine 6G(1+), an organic chloride salt and a xanthene dye. It has a role as a fluorochrome.
70698364	-1.0398033 45.772236 10.578722 -4.0552673 -5.353495 -73.22205 3.2931352 3.9982476 36.011665 13.599083 4.417175 -18.590717 -33.444466 26.018919 11.190921 -2.3511302 20.395884 -18.365784 -89.762505 48.556866 -27.52739 -56.219822 -44.5906 -19.372946 -35.07482 14.723733 8.105625 26.787409 2.9694352 -20.423132 9.929281 -10.788243 6.7801666 33.64927 62.424316 2.6950798 -13.824996 39.636765 -2.9827425 -3.3337758 -43.480278 18.591356 -3.6326857 -4.641068 -19.98535 -2.0137358 -3.1786394 21.040314 -13.506353 63.18564 30.905062 -10.023691 29.981796 7.10783 45.080376 6.1049595 -8.193203 36.066624 -17.564087 -13.327084 17.287048 -31.294748 10.736028 41.663017 -19.930872 -4.8419957 20.291298 13.556857 3.286043 -19.956192 0.10223913 21.918402 -39.03249 14.943407 4.0339055 -12.993888 -52.01661 44.22551 -0.41019422 17.038038 -32.086132 -27.676212 -11.696242 9.841529 17.361073 -13.919683 35.579258 13.201342 37.36755 -12.857461 -3.0247116 -9.309065 -2.2615733 7.2050242 -7.94461 -3.686852 32.079075 2.0846364 0.14892305 -11.227281 40.018726 -0.530398 -48.192764 -9.261135 28.52574 8.8215065 -4.346777 9.8647175 7.10344 20.830465 -26.476835 10.679333 9.238124 -4.813866 56.073376 -29.17214 -20.51948 14.308768 38.28134 23.944542 28.38583 14.117715 -58.032467 -10.072864 21.576586 -62.330433 52.806538 37.743378 -42.271057 28.01822 4.1308546 16.159504 -47.621548 52.27145 83.05472 7.778379 22.595757 -7.8754954 59.270714 43.400337 -23.01249 -1.8631082 10.932763 19.706152 75.87338 -37.1377 -25.613092 60.212578 -40.478497 9.48607 30.480925 18.726372 -40.43146 9.001862 0.54627824 29.217537 70.2061 43.67056 62.796535 -19.494684 -54.8781 -0.3377684 -35.680664 -1.5120478 15.942031 -12.8695755 99.50691 16.78432 -35.097916 0.40332735 27.74521 36.461308 32.07293 -16.815493 -12.944901 6.537842 57.510742 44.19396 -9.3542385 -3.9392369 -35.963894 -0.057345882 -38.703854 3.5210009 15.871332 -4.9578047 15.450688 -24.190914 18.827818 -2.3966799 26.74809 26.748774 13.1953125 15.405973 3.0814528 29.465675 17.764606 4.874975 3.5807693 2.3997607 -3.4763525 -2.279123 28.387203 44.74574 27.5965 -1.3693274 -5.2096686 -3.404449 3.3121452 31.683733 16.719234 -5.444957 -28.203924 -9.909917 -11.889983 25.451101 -9.201985 4.307996 27.292591 -17.182472 -9.819051 -8.508217 -1.432465 41.125942 -25.680664 -37.334686 -34.489395 15.24566 8.0236225 16.524158 3.9072592 15.687142 7.5234284 4.416434 -2.275791 -2.8865657 41.308792 0.64608157 -48.00373 -29.522942 -8.08674 -6.9877486 -5.3300776 -4.8968825 38.67957 0.47128892 -5.3418536 -23.874266 -6.4080844 -7.3208513 18.756872 11.776043 -18.50731 23.085512 22.32583 28.178297 2.2487748 -55.319054 -18.388624 16.643627 -27.17267 -20.223682 11.930483 -1.8172119 14.617273 -18.238783 29.163086 9.619254 29.38977 -14.271499 3.85078 11.277465 -2.6105442 -9.285917 57.12148 54.873398 -7.314412 -31.311157 17.663038 19.516579 9.618709 -12.907155 1.9191982 2.5635726 33.4554 -33.404488 -22.711187 -11.509378 37.371784 4.2809296 16.29842 -34.010193 64.66523 -12.478009 8.898198 -53.726006 -14.06826 -14.292639 31.648647 20.69876	Alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P is an amino octasaccharide made up from one alpha-D-glucose residue, three L-alpha-D-Hep residues (one of which is monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is an amino octasaccharide, a glucosamine oligosaccharide and an oligosaccharide phosphate.
11245970	0.7818454 3.8414729 -3.230698 -3.9612837 -2.8892841 -5.9066286 -5.6107807 3.2690985 0.69779503 5.3586335 8.385672 -8.22769 -1.2131467 14.438342 7.2574396 -0.07266675 12.356431 -1.4052832 -12.913936 4.7021394 -4.150574 -10.575877 -3.5288227 -5.4388986 -0.30467728 -1.1666427 0.98824984 12.921136 -1.6319362 -3.7605505 -0.47578686 -0.5138189 2.75538 4.0839257 5.4789453 1.999743 -0.0760399 4.045587 -0.639397 -2.6071436 -2.1506581 2.011864 4.236097 -7.1872053 1.9047852 -1.2951658 6.8478537 -4.009646 1.6326301 8.287788 7.7669153 -3.3679698 5.171583 4.506008 -0.17538697 5.015826 -6.5115623 -1.2957364 -3.6712337 -1.799697 0.7883857 -3.2094848 -2.9939573 6.9135833 -2.9464118 -0.5496595 2.1518748 3.9001324 -0.0019019395 3.0977027 1.5141773 -0.8781306 -4.9814935 -0.047432438 -0.94730633 -6.2211933 -7.485864 12.220083 9.46216 7.7844663 -2.5022686 -4.347556 -0.3129453 2.7854393 1.7684242 -2.6773221 0.35432428 -5.045672 11.822408 -4.0454826 0.49033365 -4.4927974 -1.5850465 1.7076252 0.0056418628 2.4250312 2.0595522 0.7444506 -6.2876368 -1.9601676 2.022677 -10.781903 -9.65294 -1.7685217 7.001917 3.3417306 -3.7109737 -5.697558 1.6891025 0.37827268 -7.0631766 0.5258368 -1.6278453 0.87898874 8.174095 -7.4678044 0.43380976 -2.594793 5.6693897 10.372169 4.377747 2.0249174 -5.699244 -3.324662 9.381853 -9.8802395 7.388577 4.740832 -6.132147 4.635014 3.5883849 2.1349833 -11.925953 3.4316363 13.158162 5.9896703 -1.5135171 -3.3988643 6.6924376 11.141412 -5.721281 -3.3018847 -2.0993176 8.379186 10.118202 -8.165058 -2.580873 3.0282755 -8.928513 -0.18345056 4.650561 -2.7722917 -15.84287 4.0788827 -1.0015938 -0.32949126 6.845524 4.287646 1.7640052 -8.868678 -4.633392 2.0975194 -2.5846615 -5.8892317 3.1671753 -2.9147453 12.604602 6.415329 -5.632726 -5.5474887 -0.35733074 4.3470755 5.745112 -1.1903374 -0.2591722 -1.9739579 3.8980844 3.3182468 -2.9836576 4.105317 4.031573 -1.1200408 -9.40379 -3.2631075 4.682927 -2.6372302 -9.445447 3.9921265 1.0667647 1.5002055 7.333202 2.1364896 1.4755073 -1.378388 -5.3484173 -0.746454 5.6303797 -2.1747813 -1.1947361 0.34683415 1.9270601 -7.492252 3.4584374 6.1295347 -1.4158093 -0.40464082 1.8015622 -2.6653898 5.79938 3.8552208 -1.7238866 6.3842444 -2.890566 -2.3032985 4.166561 1.7814215 -0.6213326 2.193332 -1.4325585 -2.743668 2.6394901 -6.344179 -5.696985 -1.5280899 -6.9153175 -3.4162881 5.547424 -1.0074077 2.2905195 -2.2260883 4.266783 7.659858 4.029438 -3.3552957 -2.650949 1.0642806 -1.0737431 0.3862595 -1.5476179 -7.3829203 0.5662339 -5.026517 -6.1334143 -0.36809912 -0.21364635 -1.8198271 2.3479915 1.8813651 -3.3564346 0.06535272 1.9407077 5.9913154 2.2618494 0.46967044 -2.7057865 1.5842843 4.9703364 -8.4641075 3.1254332 -5.7536283 -2.8511364 -4.851624 -6.6813493 2.9304514 -9.007535 -0.26260078 0.3542211 1.0235902 3.6971369 3.928602 3.8033626 -3.2126074 -1.0095227 12.77405 9.676733 -3.3981667 3.1176548 5.7856836 0.79157346 -3.4474661 -13.700545 -6.1117983 -5.4204335 5.491911 3.4908803 -8.446123 -1.2112404 -0.37711465 9.975142 3.4996624 2.9714108 -1.0410506 11.516214 0.93296 -0.46751046 -9.032614 4.3239946 -2.3453596 3.0274901 5.0366445	1,3,5-trihydroxy-2-(2',2'-dimethyl-4'-isopropenyl)cyclopentanylxanthone is a member of the class of xanthones that is 5-O-demethylpaxanthonin, in which hydroxy group at position 6 is replaced by a hydrogen. Isolated from the leaves of Hypericum styphelioides, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of xanthones and a member of phenols. It derives from a 5-O-demethylpaxanthonin.
135403646	-0.79632163 5.1008997 -2.4724963 -0.25566074 1.2914608 -2.0702956 -3.6711023 3.3069756 1.984757 0.87023884 2.1366642 -4.4525514 0.62360895 7.200708 0.8775673 -1.1088244 0.4292341 0.23916526 -8.638911 1.4440929 -2.957725 -1.848082 -2.5974278 -2.1760936 -3.2265263 -0.642582 -1.2952807 1.4661584 0.31272465 -2.505421 0.9157552 1.1536733 2.7022836 4.3611994 4.3027005 2.473908 0.3320927 1.5077727 1.9935013 -3.5316343 1.6519127 -0.15386635 -2.8297246 -2.6054277 -2.6686535 -0.46406704 2.1573603 0.70253515 1.5406942 1.046548 2.9152982 -1.3465942 0.9505892 3.304277 0.43303394 -2.1100981 1.0712264 -3.005091 -3.1904297 -1.5981269 -1.861359 1.1403067 1.992566 1.3546394 -3.0355155 -0.31697044 -0.67344934 3.3809276 -1.6347839 1.976209 0.56914425 0.7471472 -4.1810846 -3.0691783 -1.5672858 1.291246 -2.7110953 3.5867636 4.538754 3.5512164 -0.5200653 -3.299625 2.638746 3.372492 -2.0211375 1.2289789 2.0923362 1.1302565 2.0411634 -3.6149662 -2.903169 -2.2119284 0.59477943 -0.2519787 -1.0099382 1.3282334 -0.26325595 -1.0623734 -0.88635236 0.46759427 -0.6676047 -1.5075535 -3.9166632 -0.89941245 3.8853707 -1.1047376 3.086076 1.1570774 -0.28861552 2.1729023 -2.2578654 -2.2024987 -2.4674404 -3.1129262 5.503691 -1.8286467 2.633216 0.9714085 3.4948363 4.104809 3.0792143 -1.5334312 -7.73256 -2.0260334 4.704569 -1.0854528 7.4339952 0.08012357 0.3300504 3.705796 2.823409 0.09905744 -6.0000553 2.3605545 8.091909 0.6953762 1.1187174 -1.5722692 4.6257496 6.367154 0.78708494 -3.624943 0.46285945 5.2156625 3.8673725 0.38016865 -2.3192837 4.291738 -6.3549385 0.014431783 3.4416294 1.5516274 -10.0005245 -0.13540599 -1.431376 -2.3686948 5.4354377 0.9432992 0.56966025 -5.5784025 1.1820307 -0.3231341 -6.395347 -1.3010108 2.5741224 -5.037751 5.393372 2.7635393 0.87996864 -1.1097586 -1.5087812 -3.2090988 4.5295076 -3.9906845 3.0457036 -1.0146127 1.463846 -0.9278621 2.7087624 2.7383614 0.34448284 -2.3904727 1.6911163 -1.7160289 5.5924873 -3.0161216 -1.8152642 1.5609847 1.1471581 -2.9339201 7.284689 0.576217 -1.8826233 -2.5253692 -3.3457537 0.20484462 -1.3224268 -2.6315994 -0.6128143 -1.9009315 3.0826268 -4.123578 2.6671643 2.3916879 0.61363125 3.2589276 0.779256 -3.026864 4.5307155 1.4383304 1.094218 6.3731647 3.4459784 6.2355294 4.454605 3.7452736 2.3554206 4.2572985 -2.5202081 -0.66976684 0.31115115 -10.935892 -3.0568016 -0.88996947 -4.816845 -2.812046 2.907691 -6.4720135 2.2555509 -3.8268824 -2.9551232 2.9405794 -0.20134015 -1.0586318 -0.7245622 1.0759865 2.0321603 0.28246817 4.2301383 0.23455657 2.6261349 -5.6869736 -3.063795 -0.6247562 0.005476512 -1.2083126 3.0180929 -0.091436595 0.8120025 0.47156495 3.3658295 0.5042599 2.5892825 1.5878334 -1.4262025 2.066163 1.3720835 -5.612702 0.5324951 -3.052001 -1.6355214 -1.8356225 -4.69733 3.7250695 -3.5704143 0.6516842 -0.3665418 0.93815583 0.8598738 1.5676669 0.7920533 2.1192658 0.7257542 1.923617 4.659003 -2.6499677 3.4022644 -0.17087595 -0.21414931 -1.8064837 -1.3012106 -3.3078718 -0.2542783 2.0646489 1.7636942 -2.9633904 -0.1539329 -0.39730096 1.0366981 -3.360098 0.3433401 -0.8163031 3.5074887 -1.8920825 -0.4540374 -2.1086233 0.5661933 1.05648 -1.5491241 -0.018461928	8-azaguanine is a triazolopyrimidine that consists of 3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidine bearing amino and oxo substituents at positions 5 and 7 respectively. It has a role as an antimetabolite, an antineoplastic agent and an EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor. It is a member of triazolopyrimidines and a nucleobase analogue.
132282046	3.5000992 2.5527337 -1.8626329 -2.6904032 -4.973699 -3.1732738 -4.1082826 -2.2891252 1.8332224 6.046083 4.8610296 -4.637384 -2.5231056 10.531596 1.9929706 1.6267806 8.094917 -2.867757 -7.7149215 5.0988884 -5.460287 -8.913082 -7.6808915 0.30073392 -6.5831914 1.7462726 -0.5029009 11.843108 -0.1711276 -5.712629 2.8135247 0.22445185 -3.2620907 5.051452 10.373059 -0.4459678 -2.006166 4.5632124 -6.5360527 -0.7388432 -4.5081205 3.6259258 9.585862 -2.1066146 -0.72230506 -3.118512 2.5425146 -1.3454168 -1.2454262 5.084417 5.826725 -5.2118416 3.8022711 -1.5304627 1.2806035 6.7137313 0.12215837 6.58595 -2.0506642 -0.0022800416 5.222704 -5.9357424 -2.1043704 11.869456 -3.960757 -2.8520985 2.790967 4.455193 0.5480207 -2.9805646 -5.4009304 2.5110602 -6.566275 -1.9987527 3.727901 -3.7440984 -1.3237172 8.155593 3.4580793 5.282269 -3.0315423 -0.007723421 -0.10078542 7.1607904 2.4971743 -6.516877 4.0692205 -5.1331835 10.223994 -4.353879 2.3172426 -1.4401002 -3.0030596 1.2496037 -2.4002228 6.5404606 -1.4253912 2.950044 -3.9713156 -1.6967623 1.6836048 -8.879426 -6.1675143 1.374876 5.508677 3.4353683 -5.5498977 -6.308041 -5.325952 6.2918496 -6.281951 1.1094598 2.200543 -1.2619241 6.803468 -4.56809 1.1725681 0.15337884 4.298707 6.304084 0.9565974 3.3795648 -2.2966905 0.015419647 6.5175104 -9.374416 7.6870046 3.0617132 -3.417452 6.528426 3.5743222 0.8525918 -9.977037 1.7581563 7.753853 2.383853 4.0277824 3.214025 7.458349 6.0763526 -4.9692416 0.5292469 -1.7613206 1.8893489 -0.1671896 -5.0343356 -5.175105 4.0941463 -4.1554904 -0.06630122 -4.438767 -2.1552496 -7.1340585 3.321619 3.9063008 -3.0394866 3.6580772 3.5311189 4.0854406 -4.362479 -3.645094 0.9333034 -4.5472054 -2.749211 -8.425379 -0.8068595 7.0390387 2.369124 -4.2839355 -3.219518 0.15670109 5.1173368 0.3997104 0.9103667 -3.9571066 -2.8495486 -0.45843765 6.5286818 -2.3570542 1.2433153 -3.0341218 4.4531045 -5.306695 -0.15170361 4.1763844 -1.4301838 -3.466611 2.4368434 1.5779078 1.9696529 5.5807104 5.27861 3.0732956 -5.2466 4.2008 -0.45062172 4.9632297 -0.19742504 2.385415 3.5733986 3.8190825 1.2219206 4.3109865 6.824537 3.6783028 4.3743877 3.7649467 -1.115483 1.8137374 4.634229 1.4728973 -2.02532 -4.838741 -4.2297764 1.5093462 2.770124 2.0914123 -1.4060471 -1.6824886 1.1796806 2.9675527 -5.4497447 -2.3188868 -0.41883636 0.07693091 -5.4046535 -2.7987177 1.2792873 0.052782893 5.1209636 -0.14689663 -0.009474263 3.788657 -2.8229809 2.9648006 1.5797688 1.1390444 0.46944654 -0.7771355 -7.9025006 -4.7294393 0.3588525 -1.7328141 2.1231894 -4.0907145 -1.3739325 -1.4755392 3.8110163 -1.7984446 -6.1648316 2.1032968 0.68710965 -0.97118485 3.6432168 0.3091702 5.4934335 3.9882147 -1.9797378 1.5009742 2.274618 -6.7206907 2.1463296 -5.8133802 -0.43058276 -4.1981454 -2.3395283 2.0697827 -1.8692102 3.7113638 -0.90876275 -0.00015287101 -3.1014802 -4.822708 5.3632526 5.337021 -3.3967032 -0.5551369 1.2430131 -1.8686637 -5.715519 -9.278084 -2.615524 -0.7324779 3.5526123 0.25860932 -5.8080635 -9.190853 -0.74298614 7.4824424 3.5472145 2.2172852 -2.2697496 11.101686 -0.7410456 -4.9926987 -10.3968115 0.30158657 -2.8697555 0.27960894 5.1377954	Cyclooctat-9-en-7-ol is a diterpenoid characterized by a 5-8-5 dodecahydrodicyclopenta[a,d]cyclooctene fused-ring system, with a single double bond and one isopropyl, one hydroxy and three methyl substituents. Intermediate in the biosynthetic pathway to the diterpenoid cyclooctatin. It derives from a cyclooctatin.
10267580	-1.8107189 9.482129 -4.7927947 -5.2602544 3.1595078 -5.3218217 -11.272003 5.2962036 -5.0352473 5.28927 7.359058 -7.317913 2.2116895 10.6875515 4.6164584 -4.7376275 1.1672647 1.9209473 -10.831854 4.316296 -6.1920247 -0.7878653 -0.41460374 -6.7831416 -2.0144477 -0.8104813 -1.9261237 6.949549 -2.2450051 -5.4855843 -0.3679011 1.8400513 3.8745203 4.9090343 0.26027352 5.3488326 4.7517233 2.3121207 2.0817728 -2.3373091 -0.9676275 4.536218 1.4446862 -3.3430774 -4.037209 -4.1804657 10.341811 -5.5042086 -0.75346434 3.6347404 7.3969526 0.94487417 5.504568 4.894947 -1.8807613 -1.5587331 -2.844076 -5.488521 -7.5386996 0.8410312 0.99416035 -0.14812379 0.22806694 1.4846948 -3.2824519 0.49382994 -2.4422264 1.0346246 -3.0569904 3.6632378 -0.6647222 2.4368217 -5.498093 -0.28718898 -3.4467568 2.6344256 -5.4490905 6.3687124 7.29833 7.9279156 3.2079453 -3.955492 4.313877 -0.07169032 -5.4913416 0.4660818 1.7076405 -2.6059513 7.0455737 -3.5357685 -5.2478495 -10.204754 -0.33177364 0.9828894 2.1879108 1.8382239 -1.4570378 0.59550405 -6.8748846 1.1492091 -5.561423 -5.721196 -6.2412915 -4.0109644 4.1961575 0.52272224 0.5931223 -4.2473707 1.3171685 2.4941113 -5.1903167 -5.401238 -7.3775744 -5.882635 9.036742 -6.626394 6.394043 4.0265207 1.9486512 8.306803 4.01907 -3.68792 -8.213016 -1.9971977 12.900882 -6.2432084 10.360074 5.885372 0.57022655 2.354202 6.785241 1.410136 -9.994997 0.8180183 9.149126 3.4743276 -3.5531392 -8.021644 1.9175297 6.9084773 -2.8129208 -2.1255302 -1.3999634 6.966717 9.39042 -7.3095784 -3.114404 2.0482023 -11.680668 2.04448 12.301102 -5.724475 -16.160494 2.3903437 -1.9970697 -3.512935 2.8903258 0.14137809 1.2684219 -11.553104 1.8504753 -1.8400146 -8.143772 -2.9694498 6.171267 -4.4516726 11.551942 3.650919 -0.7567963 -3.445848 -1.2311122 -7.160322 9.2016325 -1.9762317 5.473222 -5.662702 3.505584 -2.169991 -4.4979334 1.0567919 9.090595 -1.2813952 -2.5892937 -1.7937002 6.994216 0.2584029 -8.116235 4.464933 -3.3134086 -1.6205511 13.608677 -4.3028626 -4.0339947 -4.6176534 -5.1279564 -4.045954 0.008046236 -2.46595 -0.34642234 -3.1198585 4.627141 -12.590042 1.3858305 3.7991285 -0.8741312 5.547061 -0.46628776 -2.0064054 12.2049885 3.5530741 -1.7841364 12.54477 5.95042 8.502773 6.794328 5.340375 -2.2474718 5.06732 -4.053257 -3.5612729 3.9326088 -17.930218 -9.07063 -5.0875983 -9.382991 2.1477656 11.223202 -7.604272 4.5419946 -4.3034964 -2.335165 10.980462 3.943235 -6.26739 -2.451954 2.9181566 -1.7219715 1.1146532 5.428079 0.011456415 1.8504064 -8.706805 -5.52841 -0.7777266 -0.8831135 -2.1137547 6.7553234 1.1329522 -5.0626044 2.6357749 2.326711 6.03977 8.174027 -1.4689127 -6.1521955 1.3291718 5.5606556 -5.6524982 0.39376268 -9.1982975 -2.185126 -1.7681458 -9.324289 8.165475 -8.787366 0.4668109 -5.814125 1.8037807 0.9721614 7.164777 1.8458971 0.5867799 4.2996917 8.966357 14.610056 -8.16179 6.968824 5.152177 0.63543797 -0.19660702 -5.902183 -10.020998 -2.7190397 9.398936 3.7542884 -2.7054071 5.836968 -2.6930315 3.3092175 -4.6986794 1.681996 2.1456852 6.575708 -4.132748 2.0702336 -4.2579594 1.6349119 3.9667387 -1.6572541 2.3557415	2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by 6-methylpyridin-2-yl and pyridin-4-ylnitrilo groups, respectively. It is an ALK5 and PKN3 kinase inhibitor. It has a role as an EC 2.7.11.30 (receptor protein serine/threonine kinase) inhibitor and an EC 2.7.11.13 (protein kinase C) inhibitor. It is a member of quinazolines, a member of pyridines, a secondary amino compound, an aromatic amine and a member of methylpyridines.
11876959	2.6017468 5.131315 -1.7188141 -1.4266312 -1.4875524 -7.1456714 -4.382221 0.38685358 1.8450527 4.8311853 4.9236083 -5.069331 -0.93172175 10.182238 2.9470167 1.3294185 7.5731316 -0.5340718 -10.581984 5.4834576 -4.227041 -7.970983 -4.425089 -3.6693177 -4.1461315 2.186729 0.79812044 10.296624 -0.3705933 -3.454531 0.85216624 0.55432105 2.319993 5.104802 6.8423142 0.10216494 -0.8070411 3.065841 -2.824351 -1.8769705 -5.1992383 2.3143148 5.7534394 -2.7140803 0.49172875 -2.9380105 4.51054 -2.1872609 -0.82967883 6.1445327 4.8500295 -3.657499 4.2472196 0.39192545 1.0291584 4.7120433 -3.452707 2.5222523 -2.6354566 0.6551962 1.1143986 -2.2789743 -3.4672604 5.98882 -2.740805 -2.8500729 1.3224387 4.7215486 -0.47898948 -1.8000817 -1.3273077 3.3730435 -2.5015848 0.5233982 2.7558231 -5.181164 -6.4648447 9.0393715 5.808258 5.2846856 -1.1531456 -3.7947695 -0.6750729 3.2119086 0.84554857 -4.3871446 2.9552548 -3.9791994 9.160409 -4.43297 2.2656817 -4.0746255 -2.7053816 1.4236677 -1.5374969 1.9561155 0.9375008 1.0181503 -4.1601644 -2.2946067 0.86091065 -7.4943013 -8.461393 -0.7055526 8.554203 3.591182 -4.5968757 -5.764817 -2.291973 4.2225013 -6.217027 -0.6699295 3.715749 -1.4166415 8.542072 -6.672615 1.0996064 -0.11621296 4.646375 6.281831 3.096395 1.2109151 -5.3252244 -3.668164 8.375694 -9.1877365 7.5459666 4.7504697 -4.7996993 4.749062 1.7529119 1.7442571 -8.819199 1.860308 10.527476 4.7768984 3.2278614 -0.30977562 4.818778 8.649516 -4.53442 0.3687812 0.5060259 3.9162772 5.5639586 -3.700494 -5.0559893 3.3505197 -5.9119415 1.5641071 3.7581077 -1.3620552 -9.095106 1.3953216 1.0396097 -0.23498294 7.6077437 1.970235 3.1806152 -6.4066353 -6.166361 1.3077149 -5.1778126 -2.032983 -3.258449 -2.0101542 11.152452 3.586062 -5.171811 -4.393838 -0.44142962 3.1816263 4.084173 -0.58799106 -0.65070915 -2.6719995 2.550631 5.060312 -2.653348 4.805739 0.265274 1.6585939 -8.991294 -1.1779801 3.9833014 -1.9151218 -2.6359267 -1.0349853 0.29638708 1.0962994 5.649619 2.8844056 2.8032286 -2.281116 -1.581096 1.7449465 5.092331 -0.83044267 0.6096928 2.0969484 4.3070507 -3.8871796 4.056096 4.7249866 3.9078913 3.2120278 0.55946434 -1.3532732 3.037504 3.8441234 0.98587716 2.9390428 -2.7790256 -2.8917956 2.3636363 3.4484951 0.113238275 -0.8552613 -0.8996879 -2.043483 3.043915 -8.035043 -3.9078538 0.41030413 -1.857798 -5.040633 0.07065101 -1.0029144 1.1218193 -0.5393188 2.3571339 3.2481382 4.4539433 0.07909102 -2.080916 1.7282997 1.4478242 1.1712023 -0.9956532 -5.481567 -3.6188586 -4.457854 -5.272839 2.0129547 -0.86408025 -2.1162243 1.3549671 2.2139447 -1.4191796 -3.1518972 2.5063493 3.9721258 -1.8092964 2.3945978 -0.14350124 3.8289106 4.4225388 -6.02225 -0.22718112 -0.44878322 -4.526157 -1.51305 -4.603457 1.6484276 -6.4745693 -3.1305697 1.3848001 -0.9972944 3.2951035 1.5077835 0.84345514 -1.3991535 -2.1720557 7.6625385 8.951052 -0.6850037 1.4734614 0.69171804 -0.2664561 -2.7694883 -7.738444 -7.0963044 -1.2855744 3.748971 2.4525151 -7.3434706 -5.0244703 -2.1548858 9.223863 3.3668509 -0.4877541 -2.2545469 11.023288 0.11373903 -1.1989598 -8.316294 3.0767837 -3.7211814 2.7518442 4.743195	6-ketoestriol is a 3-hydroxy steroid that is estriol carrying an oxo group at position 6. It has a role as a human urinary metabolite. It is a 3-hydroxy steroid, a 6-oxo steroid, a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from an estriol. It derives from a hydride of an estrane.
101513	-0.9969032 5.4367485 -1.9486977 -1.9371111 2.5544934 -3.1129925 -4.5477247 3.4121764 -0.029203162 2.3435543 3.2896729 -5.6305065 1.2252029 5.371733 2.2677708 -1.7060236 -0.090295315 0.30788243 -8.412891 2.8591762 -3.95188 -1.693037 -3.0224164 -2.7780797 -3.344026 0.71541995 -0.41521704 2.4854918 -0.64402384 -2.353096 1.2571572 1.4943268 2.1674461 3.969421 3.817077 2.382665 0.74259984 1.4183512 3.3828304 -1.9044058 0.42082092 0.37402245 -3.6136682 -0.7354214 -3.0075467 -0.5656964 3.112823 -0.6038552 1.111295 2.5517082 1.9559755 -0.25593558 1.9918329 2.8338597 1.013155 -1.7532157 0.35287818 -2.124914 -3.8686533 -2.5397515 -1.1796596 -0.2609253 2.9341679 0.40931806 -2.995201 -0.857336 -0.79290104 2.3120704 -2.174609 2.2278557 0.0361249 0.466412 -5.2529244 -2.012695 -1.9736247 1.8682394 -3.5441465 2.2187715 3.4304285 4.3163013 -0.47012502 -2.1208334 1.1611413 2.9848058 -1.6463333 0.76615155 1.3909403 0.283039 1.89567 -2.4754834 -3.1658387 -2.7548728 -0.1381038 -0.39678538 0.39413467 0.87224555 -0.24459293 -0.9071124 -1.7526109 -0.06383075 -0.79517144 -1.3378642 -3.4394393 -0.63336885 2.9858675 -1.6439734 2.4409637 0.25653815 -0.055424973 2.3461654 -3.2538273 -2.2282717 -2.7076135 -2.464167 5.5092816 -3.6485496 3.2186358 2.3095078 3.6366243 4.832806 3.542084 -1.622091 -6.326413 -0.6115693 5.1138783 -1.1979204 8.336795 2.1590743 -1.060726 3.1953132 3.7523293 0.7408362 -5.7394223 2.8173895 6.7706804 0.5753815 -0.6757902 -3.4558816 5.3106265 5.7486587 -0.5179754 -3.1615727 0.40702304 5.90983 3.7679741 -2.3014963 -2.1936135 3.5618374 -7.547065 0.68245167 4.118793 1.4870093 -8.36053 -0.025002453 -1.4804423 -1.8908043 4.861138 1.0701344 1.860649 -5.3718066 0.11929356 -0.347225 -5.0032873 -1.918996 3.4096656 -5.292013 5.3636923 1.9875019 0.9650159 -1.202312 -1.9393611 -2.873659 4.9289837 -2.9980578 2.9415727 -0.87692237 0.7068987 -0.30104232 0.8933526 0.029495046 2.585851 -2.8096042 1.354135 -1.7774466 5.7210035 -1.693734 -1.5338383 1.1461853 0.35432133 -1.2919824 8.170679 -0.027783453 -2.043175 -1.8385967 -3.0117347 0.13902694 -2.1616406 -3.2403703 0.090138584 -3.0083172 3.819622 -4.812336 2.5098095 1.6337953 -1.074768 3.0121264 0.71670103 -1.2852952 6.0067573 2.184114 -0.7460897 6.5847077 3.629109 5.7317653 3.7351682 4.3356028 0.70808744 4.3357224 -2.736617 -0.9478698 1.1643618 -9.713867 -3.0276186 -0.331372 -4.714238 -0.7388607 3.5728784 -5.6443477 2.3807003 -2.6136222 -3.5063603 3.5777042 -0.49111468 -2.6016486 0.16679803 1.8378032 1.5355961 -0.22992256 3.9265907 0.42922723 2.070811 -4.469075 -2.3011596 -0.5918911 1.310577 -0.44476414 2.0806022 0.19736695 0.67817724 1.5979121 2.7532935 1.639655 3.1401978 1.6599827 -2.8814793 1.2262312 2.4083388 -6.6727767 1.4987056 -3.0833378 -1.5177776 -2.147174 -4.2987995 3.9611158 -3.0507247 1.1575472 -0.05826713 2.9427633 1.790204 2.3929963 0.2966911 2.431169 1.7280415 3.1080818 6.9268627 -4.194535 4.8995085 -0.0545294 0.009715259 -1.2434891 -0.11585621 -3.143737 -0.23065408 2.7030635 2.1426902 -3.11434 1.1186643 -0.039518345 0.54292977 -4.603722 2.1195033 -0.87172663 1.9372627 -2.3111842 -0.4350539 -2.1668305 0.19683656 2.280081 -0.45410413 -0.886114	2-amino-6-hydroxyaminopurine is a 2,6-diaminopurine that is the N(6)-hydroxy derivative of 2,6-diamino-3H-purine. It has a role as a mutagen and a teratogenic agent. It is a member of 2,6-diaminopurines, a nucleobase analogue and a member of hydroxylamines. It derives from an adenine.
10889657	1.821997 -0.08503811 -0.30669513 -0.5702782 -5.4907866 -2.4100432 -0.7749591 0.06530291 1.1544442 5.005946 4.334311 -0.99898577 1.1065749 3.7946284 2.7092636 -1.3029519 6.226367 -1.219193 -5.848079 2.2969599 -2.7867067 -4.337625 -1.9908788 -1.6412613 -4.3205276 -1.1961724 0.70148194 8.672654 -1.2808247 -3.487307 -0.5716011 -0.29379418 0.3476309 5.0674844 4.657223 1.7177105 1.2815741 2.5200117 0.3753069 0.00039798766 -1.025508 3.2634916 4.100813 -4.3731856 -1.0784106 -1.5973012 2.6122367 -1.3210686 -0.7407684 3.3606217 4.449851 -2.182338 3.2321534 0.48332006 2.4594202 4.587979 -0.46987167 0.29294208 -1.2425004 -1.5813006 4.273286 -3.6286886 0.07647849 5.815723 -2.3742328 -0.95329905 2.1708934 1.125682 1.9310744 -0.692731 -1.8255298 3.4175882 -5.1883497 1.5542691 1.5701199 -0.5709417 -3.0863667 3.8208394 1.6014428 2.8109472 -2.334156 -0.47042295 0.33104002 4.305933 2.207771 -4.049059 2.0507412 -1.5527225 5.392395 -1.6371669 0.77779925 -1.6334246 0.7052481 2.1066809 -0.2916907 2.7082782 1.6611416 1.0352013 -0.90813667 -1.5709031 1.0984083 -2.693652 -1.5136402 -0.6730937 1.3152088 1.1340895 -2.759912 -3.093201 -0.52913386 5.528814 -3.4288516 -1.3860991 -2.3952305 -1.511234 1.3937615 -0.113658905 0.26031196 0.09518221 2.1880016 2.8412154 -0.044339478 0.6357533 0.074683785 -1.1035111 2.167579 -6.8936877 5.2557597 3.0349164 -1.0491613 6.277845 2.49489 -0.21258634 -6.073333 2.393733 3.5245137 1.4741188 0.57809395 3.2810724 5.2039084 3.9595182 -4.002642 -1.4783788 -0.45199975 2.9784997 4.4866676 -6.8616314 -3.564463 3.0643241 -2.4666517 0.62187433 -0.99308795 -2.1513278 -5.3613496 2.4946444 0.9909532 0.9603254 0.6996121 3.2131617 4.1603527 -2.4539106 -3.1421225 1.0282528 -3.0333452 -2.8021193 -3.2776225 -0.74245393 6.4101443 4.874845 -5.7319226 -0.70856607 2.0167177 5.072192 0.11821222 1.6437185 0.3128587 -2.2193127 3.2519557 4.9950557 -1.8533459 0.7817943 1.5087718 0.36790726 -3.6173162 0.39620593 1.4000206 -0.12004612 -5.2975283 2.6201744 -0.0075183436 1.3465346 3.5274463 2.8170269 2.1756377 -2.5697825 3.3997307 1.4457555 4.6624274 -1.0048074 1.4289254 2.2791917 -0.34726712 -0.62440336 2.4142652 3.6178002 0.09086028 1.8292861 1.5484178 -1.3573613 1.4519428 2.2615454 0.60520226 0.80733466 -1.5237606 -2.5203245 2.3776517 1.5782291 -2.0496938 0.647452 2.2014859 2.4046035 3.179815 -2.0211418 -1.7375475 0.027455203 -3.2484994 -2.243442 -0.79033947 1.488656 0.8240001 2.4739404 2.5691166 3.8423038 1.4598856 -2.522969 0.68346894 1.6483055 1.6643027 -0.30061263 -2.6307743 -5.1117716 -0.30732143 1.3494816 -1.0801976 0.0014555752 -3.0212133 -0.661983 0.15002358 0.980777 -4.161161 -2.3989825 1.1352254 3.2833254 1.5416875 1.0447795 -0.31077778 2.3962681 1.053137 -1.7549274 0.84707737 0.3007122 -2.6758845 1.3384587 -3.1507096 -1.2144725 -2.4887404 -1.9748762 0.6117016 -1.0189103 2.7870736 -0.6828937 -0.4984148 -1.3996562 -0.84387296 4.046564 4.169926 -3.014059 -1.9337184 1.468814 -0.67761725 -2.1225278 -5.636193 -0.80644876 -4.0391045 1.536861 1.9755992 -2.3369637 -3.8587487 0.021679595 4.1481967 2.8025994 3.746667 -0.18220127 6.9291778 -2.1711028 -0.9754838 -6.321895 0.87858254 1.2576256 1.0015296 2.334468	(1R,4S)-1-hydroperoxy-p-menth-2-en-8-ol acetate is a p-menthane monoterpenoid that is p-menth-2-ene substituted by a hydroperoxy group at position 1 and an acetyloxy group at position 8 (the 1R,4S stereoisomer). Isolated from the leaves of Laurus nobilis, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a p-menthane monoterpenoid, an acetate ester and a peroxol.
446845	-3.014383 7.864696 -2.759661 -4.361415 1.4051361 -8.102194 -8.818825 4.675629 -5.220125 2.1427073 7.1988635 -5.985851 1.5182109 8.316607 4.06553 -3.863674 3.8882756 1.6726044 -11.196491 4.5689588 -5.6016607 -2.691432 -1.2863833 -6.302912 0.47470185 -3.144214 -1.9092448 8.593527 -2.6941168 -7.867504 -1.9727608 -2.1612988 3.5305505 3.24668 -1.5133814 5.7087007 4.2105575 3.094316 -0.9058612 -0.41244525 -3.8143463 5.040837 5.7932577 -6.611893 -4.1031647 -5.8512087 8.664605 -4.254087 -1.6678733 1.314387 10.5123825 1.2316519 4.3935986 3.1056814 -5.547353 -0.28231227 -4.6236267 -6.302875 -7.079658 -0.033259112 1.3682623 1.2768639 -2.1674807 2.6967678 -1.3684771 3.5979023 -0.07220201 0.5454381 -2.2279284 4.870576 -2.199759 2.9178314 -2.5085483 3.0888832 -2.0230548 -2.007064 -3.4608972 8.445055 6.161696 9.172788 3.9298904 -4.53033 2.7054164 1.4016309 -3.9925387 -3.986354 3.207861 -4.3487835 10.529034 -2.7756858 -1.0567917 -9.838552 -1.0681478 1.819598 0.8086785 2.440603 0.11334671 0.36068043 -9.704341 0.18332493 -4.989029 -4.5732703 -6.529279 -1.9197651 5.2122035 3.1484592 1.6806285 -8.58462 0.9595215 3.8097472 -3.6467679 -6.668677 -5.4340544 -4.19371 7.9876966 -4.2651005 4.669639 0.6248208 1.4668486 6.5627146 0.32659313 -2.5013301 -7.2343497 -1.8273511 12.432931 -9.390189 6.467103 6.670542 1.7248923 1.8504819 6.562377 0.6634967 -8.705702 2.6910279 8.602982 5.2542315 -3.6461716 -6.3706937 -1.1115928 6.3365216 -1.2786524 0.45310384 0.43805927 4.7694683 13.954352 -7.0716558 -2.7086444 2.2257755 -6.826895 -0.13580906 12.627362 -8.55915 -15.158594 2.9547195 -1.6750289 -1.3002146 3.102262 -1.1838534 1.1551201 -9.991655 0.30613482 -1.3009772 -6.89521 -3.4119601 5.3926544 -2.9825706 15.564937 5.5724673 -6.387355 -7.53877 -0.60268015 -2.1774917 9.037045 -1.9714851 4.6530485 -7.8023605 5.0362954 -1.8816514 -9.138953 1.6764252 8.916787 0.52728915 -8.079206 -2.0929532 4.9002237 2.1048481 -11.393908 5.608329 -2.860689 -0.39795184 10.589244 -4.574225 -0.8148789 -4.744592 -5.6665063 -4.1201963 6.2703657 -0.10452073 -1.308523 -0.3887936 0.5811868 -13.3236685 1.4361191 4.611979 1.5812912 2.2560844 2.3806026 -4.435887 8.951934 3.7256298 -1.9749987 10.092233 2.4181733 2.5614367 7.015017 1.7278621 -4.8046174 4.828667 -1.625596 -3.716997 5.36436 -14.276702 -9.170326 -5.5907536 -9.170253 -0.18315512 9.956589 -3.7169554 2.0677836 -3.4671683 2.657605 13.091477 4.558653 -3.3389874 -4.3999887 -0.7951212 -4.2637577 0.5127604 0.61852145 -3.3425057 -0.3673151 -6.8765235 -6.0649285 0.67577535 -2.7428002 -4.790958 4.9526095 -0.44655493 -8.17166 2.4273806 2.3359203 9.46884 6.2144365 -2.644657 -7.7261047 1.2718097 5.3901277 -5.099631 1.0039755 -7.923174 -3.2271671 -3.2694428 -7.86059 4.7457356 -8.571102 -3.8956392 -4.039997 2.6756957 0.8512047 5.1935916 5.4324923 -4.385533 1.1303321 11.852591 14.6394 -5.842398 4.56222 9.012548 -0.51712 -1.8398867 -12.2698 -11.912676 -8.235918 11.036861 4.39986 -2.3274672 4.097771 -1.188256 7.256823 -0.028188266 3.2562144 2.4831593 11.350601 -2.451366 2.4906592 -6.2835827 2.5044627 0.92249346 0.35280997 6.7736006	(S)-famoxadone is a 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione that is the (active) (S)-enantiomer of famoxadone. It prevents spore germination and mycelial growth of sensitive fungi and is used in agriculture for the control of various fungal diseases. It has a role as a fungicide, an agrochemical, a mitochondrial cytochrome-bc1 complex inhibitor and a quinone outside inhibitor. It is an enantiomer of a (R)-famoxadone.
11782	0.37275887 3.104978 -2.621314 -2.141105 -1.0817903 -1.8280656 -2.2722423 2.8079817 0.014617592 0.3381571 1.9204504 -3.5298629 0.7445955 5.2731786 1.5574703 -1.5205762 2.7949345 -0.72946787 -4.7803135 2.3827133 -1.2248632 -2.1244915 0.3621297 -3.292194 0.568803 -0.90807444 -0.04535438 3.451499 -1.5679499 -3.377245 -0.13561532 -0.40714732 1.8969567 3.342528 0.5532791 4.520587 1.0709783 1.9754695 -0.2685471 0.94917136 -0.8510412 2.4520748 1.8906262 -3.9602728 -1.6524785 -0.17108868 3.4075994 -0.8374722 0.115869194 2.3527896 3.2799542 -0.94983566 0.6482138 2.98062 -0.33945733 -1.0012759 -0.829224 -3.4309464 -1.1927216 0.178363 0.12910956 -0.78288186 -0.45217896 0.8503825 -2.6451805 1.5799562 -0.48403883 2.5939732 -0.67511064 0.67051995 1.2319078 1.4822093 -2.0052986 -1.5789325 -1.0238744 -1.1091602 -2.7566786 1.969842 4.115143 3.7452552 0.72726715 -2.0252535 1.4429554 1.302537 -0.7561327 -1.1680588 -0.4628605 -0.82107925 2.275661 -1.6401426 -1.7174327 -1.495538 0.61862344 1.2181888 0.06551177 1.420516 1.2217302 0.44098154 -3.2602308 0.11286234 -1.6611447 -3.8805828 -2.898671 -0.95846176 1.7741188 0.088372886 -0.33811653 -2.8002474 1.0472251 -0.1412348 -0.7248107 -0.6998103 -2.1226556 -2.1757004 2.1370971 -1.7186282 2.8094125 1.3038808 0.21075213 2.827167 0.86006933 0.17796956 -2.0069902 -1.8923873 2.8251557 -3.2411609 3.1987152 0.9071384 -0.16054165 0.91109127 2.9090235 1.3444738 -4.610659 0.8418863 3.023623 1.480536 -0.57041734 -1.0493805 3.0156877 4.597794 -1.057971 -1.0769054 -3.029644 1.3368146 5.0080843 -4.568625 -1.3684162 1.7908174 -2.5731938 1.0397828 2.6097515 -2.522042 -6.5747175 1.1588976 0.060950607 -0.5189048 2.3425093 0.6945427 0.5252709 -4.0543466 -1.5585432 -0.6900511 -2.1746118 -1.0409734 2.2403674 -1.8989177 4.0299025 3.3230848 -2.2313752 -0.91692686 -0.03819958 -0.16300641 3.5705492 -0.1992763 0.7188125 -1.422525 3.3789687 2.3981013 -1.5682561 -0.12734205 3.9209197 -0.56249 -2.9451845 -0.2626745 1.0021243 0.1983224 -4.175068 1.2855116 -0.40353572 0.6259229 3.2671857 -0.015659824 -0.17001568 -1.3667196 -2.6717086 -1.7660024 0.26802152 -1.2862219 -0.10925436 -0.7469245 -1.4867425 -2.9144468 -0.044939592 2.341988 -1.0447268 0.6601563 1.2720476 -2.1216948 3.929614 2.3301878 -0.92512137 3.6752737 0.79226404 0.97613955 2.7894285 -0.45232496 -1.4203187 1.5269184 1.4053776 -2.2016222 -0.05017092 -1.9944614 -4.726635 -0.16514908 -4.1625614 -0.21896362 3.0068374 -0.16988352 0.33423758 -2.3835952 1.9391376 5.9567733 -0.39201483 -1.9410733 -0.85104614 -0.1240592 -1.0975238 0.09757733 0.19974263 -0.24227671 0.30811763 -1.8543999 -1.6856786 0.62050056 -1.2982904 -2.7583501 2.257512 0.92732435 -2.8746717 0.77778953 1.0316299 2.4503334 1.5677959 -1.3089743 -1.7771617 0.00421679 2.3504052 -1.6180387 0.9646411 -3.6400454 -0.5768802 -1.2548229 -2.6653662 1.4451078 -3.8460362 -0.05985479 0.2850385 -0.2866208 -0.7859754 1.4955516 1.2545497 0.05283618 1.7825952 3.8821542 3.197385 -3.4166322 1.3906851 2.7783427 -0.22695908 -0.6927762 -3.7586708 -2.4111526 -1.611269 2.9353387 1.2398005 -1.9730502 1.5534924 0.4891302 2.135975 -0.37075588 1.6492051 0.0019980893 3.0961049 -2.5335352 -0.1828617 -3.411147 0.8857219 0.6798184 -0.23928285 2.560457	2,3-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 3. It derives from a benzoic acid. It is a conjugate acid of a 2,3-dimethylbenzoate.
22183159	2.3125682 3.0571935 1.3456359 -5.627844 1.1588804 -4.548874 -1.6502409 4.585903 -4.5448103 2.7185433 3.8062081 -7.20838 -0.08619358 -2.8808103 -2.0998824 -3.5691555 -2.0395086 2.9249816 -6.4837136 0.09756363 -5.828155 -4.2304344 -0.008545533 -10.143727 -1.7149436 5.3837137 1.3137002 6.0469675 -4.0807657 -4.7363024 0.06316641 -4.9572544 -1.3288075 4.926283 4.7650046 4.49912 -3.5288043 10.419553 -2.2369394 6.91063 -2.8367233 -6.2847314 -0.14301546 -0.9217952 -7.514085 0.37956738 -2.0238986 2.1296632 -0.45014682 5.2937617 5.596132 3.135269 4.3989162 4.423055 3.54919 -4.817415 2.820464 -1.2046865 0.14187449 -2.3138766 -0.6764781 -8.525513 1.8445572 8.781594 4.5459824 0.47573343 0.2799759 -1.6143032 2.1541123 -1.4277977 0.33603472 -0.83210975 -4.122196 3.9320745 -2.7806313 0.42898816 -0.45848203 3.6442935 0.744293 1.2940227 -5.6590056 -2.4877508 0.26578653 4.7505975 2.13736 -1.726764 2.6248305 3.2213674 7.995928 -2.970779 1.2842008 5.192298 2.6453412 -0.732071 0.18591699 0.33648288 0.48699412 -0.46651968 3.2335606 4.7669325 4.426217 3.0467515 -4.0516777 -1.8717633 -6.3737354 3.51572 0.1625102 1.6577513 1.8832793 6.6611834 -4.034457 3.3774748 -6.4556684 -0.9155927 1.595025 -1.1122334 -0.096820176 2.9342353 4.6890883 6.398761 8.665874 2.430612 -5.715067 -1.2172979 1.5025617 -9.051338 5.1867595 8.27333 0.16400075 3.3822143 8.907738 -4.948778 -3.7393038 3.1421797 4.633235 -2.2324884 2.98027 1.8347532 10.944628 -1.3651209 -5.4141345 0.31476873 -0.42001355 4.58597 8.485508 -10.744833 -2.7396677 7.2842555 -4.63098 1.7206923 1.9671165 -0.07098642 -5.8723845 1.8169394 -3.505648 2.4142723 5.4601097 7.3743577 9.805035 0.06345121 -7.7178874 1.9368911 -3.7266436 -6.163207 5.346529 -0.74035805 4.972237 6.0263033 -3.632974 5.532166 2.357308 7.0307603 -0.4382325 0.9357519 -1.7136452 -0.40407038 9.743114 4.5413733 -8.150808 -11.009671 1.9807929 0.9087862 -4.118389 1.3946565 5.2903266 2.8627505 -2.7275681 1.3496827 4.71426 7.443892 2.806539 10.209197 -2.7782605 0.16858089 -1.7051063 1.4949608 1.131178 4.9907546 3.4010818 0.3186174 -5.5590816 -0.9555445 2.6574647 3.582026 1.298888 -5.7624135 1.0014708 0.35866138 1.0187912 1.6924298 -2.5747898 -0.8910246 3.4569464 -6.020253 0.30789775 -1.3724238 -6.1264157 -2.3458352 5.6610637 -2.8818111 -2.408737 4.278312 -3.281117 4.0739956 -14.008485 0.99093544 -3.2586567 0.91355354 -5.5922556 5.1973495 -0.18266168 1.890795 -4.2578716 -3.7376237 2.0746899 -0.034293443 8.615221 -0.20713663 -3.0502958 0.7944653 0.26735833 -1.985086 2.4414406 -2.2937672 4.3939595 2.069943 1.3024352 -1.083419 -3.7492118 4.3563623 5.50957 0.17022888 -1.399894 2.539633 -0.006437376 -2.0463295 5.3870034 -5.2288003 -4.508291 -2.8607013 1.9937892 -4.673392 0.30451038 -3.4700413 3.917569 1.245934 0.3908163 -5.154967 6.3655615 -2.438448 -3.2820003 -2.7150435 1.7272998 2.8151457 1.7018327 6.781962 -2.1266022 -3.4379942 4.0570016 -3.4260297 -4.630863 -0.8670552 -1.9952126 -1.9772437 6.944139 2.422067 1.5566658 -0.58287084 4.203845 2.6741574 7.3425035 2.3672397 4.965508 -1.668034 1.400113 -7.6212993 3.1736157 -0.065025836 3.9567773 4.4260893	3-hydroxypalmitate is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 3-hydroxy fatty acid anion. It derives from a hexadecanoate. It is a conjugate base of a 3-hydroxypalmitic acid.
138911102	-0.7862983 3.3084157 0.6043935 -7.2749763 0.15305388 -10.968144 0.5916504 4.3301334 -4.1022725 2.000285 3.6498528 -7.7511344 0.36370322 -5.156576 -3.277263 -5.175089 -1.0777104 -0.95975757 -7.1010175 5.338752 -8.013415 -5.211995 -5.280369 -7.467278 -3.0101264 4.289467 4.8158226 2.4962873 -3.5391965 -7.0069814 -0.8643131 -3.6666865 1.3615348 7.2569675 3.2446084 3.2269528 -2.0066364 5.719884 0.7356879 10.594108 -2.9261007 -1.1067646 -3.2988834 0.11989974 -10.292011 0.19608223 -1.960189 4.555996 -4.591082 5.7197976 4.146686 3.2086258 -0.77270067 4.7872887 5.4444923 -0.315068 3.4302568 1.7634523 -0.47893223 -2.5078714 0.16897532 -3.2108378 8.006096 4.0739613 -7.2022815 5.0183578 4.3642073 3.2087545 0.061149076 1.475138 1.6924193 6.3306684 -8.899728 -0.82219696 -4.2116046 -0.42169058 -4.3323784 -2.5915475 0.18660477 6.473197 -7.345885 -5.029891 -4.7516294 6.573768 5.974401 -3.4226615 0.7066103 6.2577424 2.5530238 2.639067 -1.6385643 2.421283 -2.9456637 5.855839 -2.0001876 0.8101013 1.0968482 -2.4646916 -3.7601004 2.8517785 4.3589506 4.2593427 -3.6316047 -3.8373723 -0.9489317 -4.748745 -0.6383084 1.5780534 -0.56505483 6.268438 -2.9521852 -3.5781794 -6.6148233 2.2655542 1.1570618 -2.854845 4.2669497 4.3797383 2.6878135 5.733045 3.3170068 -1.1967876 -5.428703 -0.21834467 2.3782208 -6.2610774 9.411028 8.804774 0.56579053 2.2676911 10.247444 0.57647157 -6.3286495 7.719196 6.6690946 -2.8876977 -2.9857535 -1.2891082 13.268113 -0.6664864 -2.267602 -2.9029045 4.4153037 6.7517233 9.859426 -9.60008 -3.0193675 6.4518604 -7.5366817 1.1420213 1.6065543 0.9393716 -4.652834 2.5421517 -0.67858404 0.111283526 8.41285 4.3449693 7.332032 -2.727008 -8.502151 -0.8556784 -3.4037035 -6.0983357 2.5602615 -7.5039396 10.326694 3.4852867 -4.053528 -0.060041033 -2.7515788 4.121424 2.3864481 0.12827352 -0.7329812 -3.6298425 13.741427 9.522559 -9.115167 -12.302009 6.6995635 -3.6266217 -3.4780562 3.5576477 7.477016 3.1205366 -2.751856 -0.021682829 5.066576 5.0948496 9.787422 7.4489026 1.7258625 -5.3020554 -5.310305 2.831184 4.410554 3.9819806 2.5393574 -1.4758725 -6.694926 -4.0294957 3.9010012 5.428863 -1.3770422 -3.9368348 5.0700083 3.96845 3.9324365 4.9715137 1.9797198 1.1136014 0.2741976 -1.0267113 4.922649 3.9251146 -7.8045335 -0.54652864 5.265862 0.44686258 0.88973975 4.831407 -5.097128 3.8073058 -11.625313 0.16862807 -5.70596 2.3718524 -7.4786873 6.275388 -0.9267292 1.7745502 -9.686388 -3.3991556 3.3656094 3.405758 6.3465023 -0.8991248 -1.5234287 0.5628857 5.848689 0.87524116 -1.5274936 -1.6956618 1.795614 -4.9032664 -1.4573861 -1.711661 -4.8311663 3.4036777 8.2534275 4.3577986 -1.1754185 6.250443 -3.5609846 2.9690094 7.1141777 -6.8967614 3.2749283 -0.5463672 -0.06017367 -7.4035807 -0.13082741 -1.3696502 3.3253462 0.9036262 6.2504067 5.5052943 7.5211124 -4.9639072 -4.3592334 1.5976695 5.712616 3.9364192 6.1628685 -1.1120833 -1.6162857 0.09083249 -4.3262153 -1.7504017 -4.2810736 0.069844395 -2.2000616 0.1664251 7.2964296 -2.1025567 0.92895603 1.1959206 3.4183815 -3.4290066 12.098964 -4.057921 4.907261 -3.5010254 -3.5577605 -7.8003297 0.48185843 1.0009911 7.1282644 4.7446203	Gln-Cys-Cys is a tripeptide composed of one L-glutamine and two L-cysteine units joined by peptide linkages. It derives from a L-glutamine and a L-cysteine.
5281652	-1.819344 2.787719 -2.5034301 -1.8913894 0.5198277 -6.5324297 -4.4786005 3.4525232 -0.16614722 1.1870534 6.011287 -6.381359 -0.14400813 9.393802 5.789461 -0.75495154 5.7538185 0.5388429 -10.577149 3.479206 -3.8371909 -5.03378 0.5439936 -4.413553 2.8094869 -1.6418911 -0.40023205 7.0967093 -2.289276 -2.0363884 -1.3097494 -1.1639787 4.15109 2.346861 0.911559 3.2822323 1.2572713 1.7257534 1.0614128 -1.1019443 -0.6780202 0.979444 -0.22896251 -6.045863 1.2370514 -1.1427125 7.1652155 -2.9303985 1.4649048 5.8780646 4.9264874 0.8957979 2.5360818 3.9503913 -2.6792784 1.2675148 -5.853662 -4.8368945 -3.2407174 -1.3103397 -1.7128177 -1.6481172 -1.1774743 0.60549366 -1.3203075 0.3530011 0.6206712 2.659731 -1.2632892 4.2437224 2.2126672 -2.403739 -0.2525332 1.1163728 -1.982343 -4.330385 -4.6759925 8.70241 6.906019 6.4353952 0.96190727 -4.662995 0.36349866 -0.309021 -0.39936656 -0.83742255 -0.1624291 -2.2303638 7.373382 -2.995051 -0.5301602 -6.262085 -0.7619202 0.17451623 1.6990895 1.2716569 0.88525295 0.1020927 -5.1902585 0.07260732 -1.268173 -5.8373585 -6.7181344 -1.7707939 5.3751726 1.3738528 0.40024686 -2.8085816 2.5204039 -3.0577714 -4.435324 -1.2884257 -2.4137416 -0.054715604 6.903062 -4.2106085 1.1098447 -1.8341777 2.436944 7.028244 3.0809126 0.7541228 -5.941665 -2.7165172 6.843291 -4.8275137 3.4827826 4.460531 -3.9529498 2.0485346 2.9714031 1.7221265 -6.591 1.1449753 8.622736 4.5860753 -2.5287175 -5.0231347 1.8306181 7.030686 -2.2059526 -2.596118 -1.0875491 6.227883 9.12633 -4.050434 -0.58049756 1.1205052 -5.710984 -0.63042474 7.9222927 -3.1602893 -12.464451 2.7520404 -3.8603282 1.7408754 4.9120517 1.1698155 -0.770826 -6.8684645 -1.6919862 0.7689481 -1.4654822 -4.101079 7.750527 -2.9885976 10.423061 3.9687045 -2.5029676 -4.765275 -0.38123286 2.1182256 5.69894 -2.0725675 1.1690661 -0.45558435 3.5259333 -0.76493776 -3.9789214 2.7578948 4.908827 -2.8491457 -7.5331874 -2.448645 2.7889695 -1.5847719 -5.146398 2.9823284 -0.47445843 0.7612361 5.4065137 -1.0790956 0.026076812 0.2042034 -6.5551157 -0.58588415 3.6539059 -1.6374503 -2.586018 -1.8749057 0.8003228 -8.638209 1.8146931 3.3159597 -0.56861866 -0.3146488 -0.0071064234 -2.101234 5.300949 1.5319965 -2.2981956 5.5600066 -0.008388266 0.18014704 3.1525714 1.0630549 -1.5601542 3.9579818 -1.9966406 -4.0650406 1.1758107 -7.0753546 -4.2370124 -2.261053 -5.0472636 -1.3601382 6.908947 -2.1636097 2.323924 -4.517168 4.1887007 7.1965237 2.3579326 -0.44363815 -4.5085716 -0.867006 -2.1091335 0.8684703 -0.45028254 -3.0328565 1.022013 -6.038552 -4.8840394 -0.105733305 2.2529848 -1.4100595 2.8626842 -0.19178787 -2.748547 2.34939 1.4851055 5.0246186 3.026441 0.09409155 -3.8306806 -0.9555713 2.698435 -5.965623 1.5675995 -5.6511807 -0.058702633 -4.459291 -4.4062796 4.342113 -6.105797 -0.024214141 -0.9806852 0.77906823 1.2850912 4.9523535 5.188908 -2.4880772 -0.5023401 9.260699 8.21774 -1.5515693 4.345467 4.80888 1.6365979 -1.2893324 -8.116841 -6.2110066 -4.6407313 5.548622 4.0996065 -4.9823885 2.8219454 -0.0899503 6.4923267 1.9487612 0.808915 0.70751786 6.530403 -1.5417173 1.6700823 -3.626642 2.7465682 -1.5143584 2.5379093 2.506288	Mesuaxanthone B is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 5 and 6. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
71361462	4.743946 6.7929506 -1.0944078 -5.11359 -3.2985125 -10.983863 -3.4679685 1.4480132 2.2319782 9.468719 5.154777 -9.350164 -2.5202217 7.5095096 1.5313778 -0.70359373 9.924247 -4.2038107 -13.929568 8.213075 -9.815922 -12.267059 -9.992739 -5.424961 -10.915924 5.785526 4.976868 15.792738 -1.7812786 -9.866216 0.99543554 1.4549403 -1.0331959 9.996839 13.806813 1.739611 -2.3475015 8.253313 -4.8930664 4.5995297 -9.222946 0.31178007 9.059913 -0.15082265 -6.234138 -1.6821064 2.7871344 0.87698495 -2.6006868 10.417011 6.983975 -2.4078918 7.8415613 -0.74885964 6.551034 4.8090034 1.3992817 8.1687355 -1.0243787 -1.8837028 7.014283 -9.950998 0.015160233 11.19666 -5.7337675 -1.434665 4.3138485 5.460368 2.6190796 -5.557883 -4.068608 5.157062 -9.160724 1.230655 2.93013 -7.356834 -6.170222 8.628822 3.1563215 4.4350677 -5.930975 -5.3311176 -3.7102904 9.4672165 4.321149 -8.5225725 6.224387 -1.9133911 13.173598 -5.1874003 4.068139 -1.2734559 -2.4806507 4.5260363 -2.083892 4.4999743 1.0923601 0.9051268 -4.0536923 -2.5455363 3.7477672 -6.802793 -11.990374 0.124568634 6.439114 4.3214774 -9.423361 -5.5784955 -5.8986917 9.822137 -11.097975 3.2699823 4.579106 -0.61636937 8.30271 -8.325809 -0.4093399 2.7385805 6.226458 10.254607 6.2045717 2.9722087 -6.5120463 -3.061567 6.567179 -13.985703 13.29802 7.6494174 -7.918774 9.502849 5.9287786 2.511801 -11.140433 4.755545 11.871546 1.1629927 6.086161 2.8492632 15.328326 8.254817 -8.046732 1.4613056 3.0724072 6.6852374 5.989118 -8.301684 -8.270046 8.853956 -8.308145 1.2956928 -0.32176352 -2.1198654 -8.446153 3.5838108 4.4966593 -1.8971009 11.994882 7.1189647 11.90218 -4.6160398 -13.344472 2.3374333 -8.391579 -5.667859 -10.048046 -4.9812 15.00135 4.245714 -8.432773 -2.2510638 -0.98637515 6.296552 3.4994404 2.7599378 -3.3058438 -3.4855871 4.936594 13.361135 -6.0084796 -1.4029013 -2.7074876 5.1714435 -9.324318 1.8737519 6.758296 1.2841026 -0.12516555 -2.636519 4.0253415 5.3004184 10.117917 9.831795 5.540276 -6.434478 1.5403591 4.153208 8.016388 3.1639266 4.213968 3.2457504 2.149001 1.4902095 7.692333 10.019208 3.8288875 3.82207 3.7132006 1.3690937 3.1068056 8.0100355 1.4892683 -1.8708317 -6.692862 -7.397202 1.7141744 3.9751673 -1.8925036 -4.314387 1.7970963 -1.0883148 4.0367465 -4.112451 -5.524646 3.9570997 -1.9822593 -7.949418 -7.0386 3.6918623 -2.4962044 7.8431764 -0.25173193 -1.353963 0.94840205 -0.5767062 2.1759949 3.8244252 7.646049 0.85992455 -2.7748783 -8.195772 -5.8439703 -1.3355161 -4.586141 2.1349413 -2.341931 -0.89265287 -1.7791907 3.267771 -4.1154795 -4.9663024 7.6931934 1.7667601 -4.490489 5.620304 0.37319845 8.72048 7.7476835 -6.888427 -1.3733944 3.1826286 -5.976177 -1.5899857 -3.5919614 0.5056635 -3.4520028 -2.7481666 3.8315935 -1.6054382 8.279238 -2.8503587 -3.6134815 -1.6605062 -1.8506005 6.816496 11.739497 1.6723391 -3.1289525 -4.003528 -1.4885747 -5.9475536 -8.919249 -2.7421718 3.0440032 -0.6584337 4.1775036 -8.690837 -11.99527 -3.0738876 12.807863 3.5466328 6.088107 -3.746442 15.782652 -0.98561764 -4.2232327 -15.574683 1.6687286 -3.025627 5.961036 6.0308785	Glycohyocholic acid is a bile acid glycine conjugate having hyocholic acid as the bile acid component. It has a role as a human metabolite. It derives from a hyocholic acid. It is a conjugate acid of a glycohyocholate.
6931101	1.1656897 4.7568502 0.48633686 -2.9318428 0.6546865 -6.2234464 -3.7733836 3.4239597 -2.145005 2.565983 4.899532 -4.2414513 0.9219906 1.5964785 0.39580628 -2.1952574 -1.100311 0.35215482 -3.4151683 2.318386 -5.3049116 -3.4995327 -1.2185864 -5.205513 -0.77497417 0.20463029 0.21895085 3.578804 -1.9937456 -3.331209 -3.0443418 -3.1879582 1.8402842 1.0934238 -0.18456112 3.4458034 0.73636097 3.4904792 0.24804379 4.010836 -2.8313286 -0.82479674 1.7853572 -0.60131854 -1.742748 0.35687244 4.4350467 -2.2022986 -2.972013 0.33353782 5.448779 -0.0040163696 2.732036 3.8431916 0.5410406 -1.3190796 0.62116015 -3.3330588 -3.688938 0.9833668 0.5276404 -0.2027168 -0.875632 -0.47736937 0.040601328 2.3383257 1.3866036 0.6592852 0.5454635 0.49633574 0.78036165 -0.29444396 -0.19281022 0.8029817 -2.34027 -2.6051593 -1.770225 1.6881438 4.216781 1.372456 0.49173456 -5.438968 -0.7844519 -0.664369 0.90642613 -2.0529962 -0.6441931 1.8821044 1.4754863 0.6566288 -0.7087805 -1.0687815 -0.64354384 1.1136637 -1.1289113 1.0881443 2.0774617 -1.9750012 -3.5161839 -0.3966971 -0.92854786 -0.7007729 -2.8135295 -2.4544635 -1.1096227 -0.29996994 0.42029852 -4.149326 2.7801602 1.1970022 -4.2013636 -1.8936936 -2.8837748 -0.53687274 2.1666644 -1.5096569 0.9901369 -0.6604949 0.8513327 2.9277048 3.0188384 -1.3383667 -4.039696 -4.0753746 3.976334 -2.812278 2.824637 4.616084 0.42915675 0.3061739 1.6497158 -2.154082 -3.5746005 1.8102279 0.9292823 2.319256 0.4009463 -4.7917547 4.1507916 0.8663462 1.1547076 -0.1439249 -0.39956295 3.6732635 6.7865467 -3.417888 0.33476022 4.1164527 -1.8563776 1.1061556 4.208572 -2.4996254 -4.973533 -2.1371307 -0.007089287 0.50483286 3.0722165 0.865183 0.72592753 -1.1901011 -3.4909291 0.57675874 -2.7857342 -1.7310269 2.431583 -3.28804 5.544704 2.6781988 -3.9235566 -2.0503488 1.5002809 0.8892782 3.975463 -1.8548476 3.2539272 -1.6777481 5.84223 1.3641257 -2.637315 -0.43390393 4.8652678 -0.18584082 -3.9495513 -0.9585192 1.3933588 0.9958087 -4.618821 2.2003603 -0.51813936 0.4063325 5.411908 1.9067335 -0.66038996 -1.7549468 -6.3394146 -0.15666954 2.0079362 0.8425206 -0.9511525 -1.5330598 -4.1779294 -5.2100854 1.8681643 2.8985994 0.39480212 -0.15279067 1.6292187 -0.6826976 3.610425 3.8524776 -2.205804 3.148161 0.38700628 1.404341 2.6522276 -1.2500666 -2.872297 -0.93148565 -0.09401921 -1.3084748 1.2148376 -3.2478533 -4.2929306 -0.75430274 -3.6313996 -0.22718704 6.937672 -2.578648 -0.57836187 -3.2287688 0.29861507 5.4298534 0.4233113 -0.78574765 0.48807454 0.35620672 -1.2381293 0.44090044 1.448576 0.99129915 2.4887967 -2.9033108 -2.3972151 0.32280922 1.3263645 -2.5874622 3.2775393 1.3741244 -3.5951865 1.8967546 1.458462 4.611266 2.4962974 -1.7043266 -4.1816278 -1.417258 3.7643344 -3.435294 0.32846156 -5.5704255 1.7794864 -2.8459172 -0.4449362 1.6590322 -3.375457 -0.5644025 -1.0521374 1.0410166 2.1048656 2.1438222 0.60166746 1.3480144 4.189069 6.243811 6.852335 -2.6440864 4.209294 1.6428361 -0.11747533 -0.35876733 -5.094322 -3.7900367 -3.262336 1.9594457 3.3784711 -1.765573 2.7023315 -0.7432736 2.4037383 -0.78186595 6.1120143 2.034516 3.191877 -2.7400641 2.7893121 -1.4186435 0.33783436 0.01666601 2.5649817 2.6312668	(4-nitrophenyl)acetate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4-nitrophenyl)acetic acid; it is the major species at pH 7.3. It is a conjugate base of a (4-nitrophenyl)acetic acid.
25244881	1.9004978 14.505406 3.1592777 -1.2770765 0.4956099 -23.74817 1.3241557 8.293616 12.586945 6.732329 6.039139 -7.904717 -5.9291005 10.614624 2.6564844 -5.978643 5.1087303 -4.7661276 -25.434177 13.537715 -12.365675 -17.948103 -15.746963 -7.7528887 -12.516748 0.5816996 2.037619 11.295412 -2.5837934 -10.609366 -1.4473716 -3.934481 3.311928 9.444782 18.606014 2.9183536 -0.33434942 11.735915 0.54490584 1.0884804 -10.399209 6.897587 -0.35923153 -3.4164734 -8.3688545 0.11178881 3.1532037 3.7237377 -2.5557415 11.283705 17.741936 -4.66833 10.884777 6.338982 16.919537 -4.182747 -3.880349 1.6135821 -8.922696 -3.3027365 5.4272175 -6.181074 2.8422027 7.5728097 -6.787746 4.5836763 6.204485 3.3263333 5.958624 -5.9088826 4.0236964 7.8533044 -15.49827 4.3606257 -2.565542 -4.724454 -21.59026 10.765283 1.9823784 5.308312 -9.93926 -12.429598 -3.2084465 2.5989614 2.1740522 -3.796248 11.891406 7.314184 10.687208 -4.7630043 -2.8878388 0.24767384 2.6248071 5.8122272 -8.070624 -1.4351283 13.649565 -2.0151534 1.2240602 -3.098394 9.742347 1.8535111 -17.461529 -3.1553724 4.616932 -0.7464654 0.38030374 -4.5616937 3.356558 12.875048 -10.659045 -1.5648639 -2.266465 -0.0615021 17.261135 -4.5107074 -1.6823007 0.0451253 13.596674 8.734779 13.426059 -1.1322712 -18.860168 -4.774532 9.694994 -21.127369 22.569431 12.966305 -5.4141397 13.891559 5.374112 4.3947353 -18.53517 18.163948 25.762037 4.750953 9.886867 -1.3311841 20.70613 15.926184 -2.045764 -3.6749454 1.8631319 9.45972 27.62933 -11.809014 -3.1079993 22.320099 -14.387094 1.9465488 11.220174 4.6632433 -20.510838 0.017316863 2.2773094 5.834245 20.256725 14.374201 19.274231 -6.8939056 -17.292517 2.9495816 -16.643908 -5.0862517 5.8360343 -10.668626 29.893986 9.46721 -17.122126 -0.76605093 8.660835 11.520726 10.747904 -4.7879424 -1.7345067 -4.1736174 19.091747 12.277915 4.6597543 0.21658681 -4.955412 2.320035 -10.691979 -1.968795 4.3815875 -6.192624 -2.3726878 -5.277623 4.0712223 -3.4525864 12.540755 9.505645 4.8997283 2.7617137 -5.671972 6.6562138 6.2659893 -2.2146292 -3.5072694 1.2542464 -7.854177 -8.271078 8.155156 16.863852 7.198913 3.2774456 2.513976 -2.4080226 7.0586305 12.208829 3.0334196 -1.8938805 -6.5757294 0.48567545 -3.4016354 7.0663404 -3.136464 1.583898 10.022612 -3.6824648 -3.2862847 -4.852815 -6.431133 7.5804396 -9.588386 -10.477372 -8.237865 0.50029653 1.7522163 0.50670856 0.0310518 7.3652487 1.5283288 -0.1732651 -2.2577052 -1.039979 13.703028 -3.3800397 -10.584507 -6.4173 3.1165223 -3.6369705 -3.9686642 -6.544741 10.145967 -1.7058333 2.719989 -4.841611 -2.7539475 -2.4683077 8.049929 6.865803 -1.5276364 3.8343837 3.3126888 10.89192 0.6802803 -17.42222 -4.9990306 1.5179532 -4.3669586 -6.2122765 0.0045911744 -3.738188 0.9483421 -4.657113 3.8983753 4.91734 8.10909 -3.9533105 0.6726549 3.928902 7.024676 0.10472678 17.51072 10.68552 1.4948386 -10.406122 3.7547722 5.8635516 -0.33048493 -7.4751825 -5.647067 0.53612244 9.573325 -11.725667 -3.8398473 -7.9881067 9.567131 1.066967 8.887659 -5.0213256 19.16338 -5.660239 4.570078 -14.789944 -6.377692 -0.82904905 7.7766895 8.102631	UDP-N-acetyl-3-O-(1-carboxylatovinyl)-alpha-D-glucosamine(3-) is a UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-) in which the anomeric centre of the glucosamine fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine.
46878545	0.25641268 1.9774545 -0.1516396 -1.9082848 -2.4416306 -0.9446849 -3.2891886 3.0545683 -2.3611374 3.6877222 4.535828 -3.233611 1.5009617 7.077426 0.8973295 -2.5557017 6.4679656 1.6110933 -6.8450356 1.8798136 -3.1634386 -1.8618098 -1.8471073 -5.248368 -3.6547384 -1.2966107 1.7490077 7.119116 -3.4978402 -2.4476 0.62583756 -0.29391026 1.7907848 4.033518 3.191462 5.0278077 4.29877 0.75617355 -1.9465582 1.7069279 -0.7271997 -1.0987145 1.1769527 -2.4155798 -1.9980555 1.312736 5.689066 -2.000464 0.09039058 1.8194964 3.9284446 0.004696861 3.2327385 0.79549074 -0.51102537 1.6682715 -1.0321424 -3.127589 -1.7796261 -1.5666866 0.6651448 -3.0040674 1.596244 4.1593304 -0.5223018 0.059112757 1.1073211 0.47183275 0.5000401 -0.18427008 0.10179347 1.6567183 -1.8278081 1.9380409 -0.4713891 0.73162717 -2.6457796 3.1282437 3.7444472 2.6062155 -0.5906498 -0.7431049 2.3774924 1.9539115 -0.52329504 -1.4162374 2.7155173 0.012553275 5.2419443 -2.5654225 -1.6439769 -1.8702611 2.539664 0.27788505 0.26035023 2.840373 1.1056978 2.398856 -0.6924679 1.6256158 0.28390157 -0.52894163 -1.375392 -0.8073524 -0.6942221 0.26686883 -1.0047235 1.8995576 2.3420906 3.049614 -2.9977205 -3.153686 -4.438452 -4.4916058 0.8380306 -1.6018708 0.2542752 1.6664648 1.1412036 4.2450047 0.8994151 0.2974142 -1.4471502 0.16731551 0.5270418 -4.4817915 4.0913954 3.7029269 0.6040654 3.5286293 3.2729478 -0.6350997 -4.5019765 0.48771155 3.00933 1.1237315 0.42895705 0.48046562 4.7815742 2.9860563 -3.325955 -0.56458193 1.4944781 2.878083 5.6602488 -6.6756635 -2.6014094 4.10587 -4.5147634 0.8881984 3.279998 -3.108239 -7.214773 1.9767166 -0.67099786 -0.37224784 0.9509914 2.4585907 3.5645268 -2.3856487 -1.3497429 2.353357 -3.464704 -3.3518393 1.0254838 -0.5562919 5.5806713 3.6698697 -1.6550659 -1.243393 1.7595338 2.710993 2.1939776 -1.4638218 0.4394245 -2.302356 3.884207 2.6631136 -2.9366386 0.06546824 4.2113867 -2.6235337 -2.192281 0.035517782 1.6163601 -2.0983944 -1.4271295 1.5695 -0.50019646 -0.10817052 3.4571464 0.71383786 0.18428239 -1.3086587 1.2532903 1.8722395 -1.3349984 -2.957193 0.7469526 1.1374167 0.71475995 -2.8582857 0.48651242 0.7767896 -1.5475879 2.3532133 0.054427035 -1.4517689 4.376465 1.0684966 2.3559806 3.4930217 1.4114391 1.0698054 1.1688528 0.1904166 -0.2861633 2.7417474 1.1281022 -0.48980424 1.2023592 -3.281213 -3.2675657 -0.36242753 -4.0488257 -0.2848522 1.6218908 -1.079152 0.75892514 -1.3976727 0.33434725 3.1972108 0.67597204 -0.5662039 0.18947303 -1.3620273 -0.41277105 0.31201035 0.77152705 -1.2018046 -0.08962412 -1.7905607 -0.21384183 -1.6230489 1.9999096 1.3097924 0.8741698 1.2832472 -2.6362658 2.350257 2.1576097 4.572057 4.4692674 0.79240996 -2.7006226 -2.656565 1.3684127 -3.3499684 -0.37823585 -1.4291718 -0.49952847 -0.5655062 -3.186588 -1.2874817 -2.7665195 0.08735008 1.8620594 0.56646615 2.1494615 1.6906316 0.78190154 -1.410202 0.041688696 2.6838305 5.0484295 -1.8658161 -0.11143382 2.8721244 -0.30598435 -0.2377522 -5.990518 -1.2234958 -5.6215687 2.166215 3.2084763 -1.4173948 -0.9106063 -0.94655895 3.5424778 2.78223 2.5096068 1.5789148 6.3444233 -2.295057 0.13634261 -3.4524508 -0.044545766 3.4934754 1.3307252 0.8560208	1-neopentylpyrraline is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a neopentyl (2,2-dimethylpropyl) group.
44946	-1.1889279 0.665373 -2.1337132 0.06467604 -0.99415624 -0.6614574 1.0349544 0.8511834 -1.4239105 1.4061908 1.0553496 -1.2324706 0.37142622 -0.0013284385 1.7123706 -0.8773863 0.62563485 -1.3149271 -3.448792 1.9651016 -0.83248377 -1.8056206 -0.587242 -1.4465014 -0.6583762 0.17746767 -0.20899986 0.48310786 0.84718317 -4.2216277 0.71010923 0.41161194 -0.8478013 3.4043512 2.4757452 1.089548 -1.2035094 2.3789861 0.9525677 0.2805438 -0.9997156 1.1646155 0.62161857 -0.9940144 -0.75801516 0.6707211 0.49873447 -0.9714173 0.33113277 1.345299 1.344876 -1.6055878 1.4803056 0.7549553 1.4999392 0.86274374 0.6996221 -0.25383812 -0.43702012 -0.61844814 -1.114731 0.260106 1.099346 2.9710453 -2.9261515 1.3074354 0.8176249 -0.94924706 -0.19785196 -0.16076252 -0.14516018 0.73646045 -2.0453503 0.40305823 -0.7867653 -0.35415208 -0.57923424 -0.07000369 1.2513463 1.2438176 -1.0603989 -0.37994576 -0.59453523 1.2970471 1.9501501 -0.45488662 0.39687935 0.3293525 0.33061013 0.087941 -0.41273898 0.5529125 -0.6379415 0.77708876 -0.054258503 0.1199957 0.15325762 -0.9099619 1.1046481 -0.90798134 0.2276147 -1.7063997 -0.18848637 -0.17093799 -0.27562752 0.7982683 -0.7252483 -0.83436364 -1.1282436 0.30069178 -1.7436751 0.01258333 -2.2014515 -1.5897683 0.14266236 -0.21986708 0.24573442 2.3761344 -0.9926393 1.1399333 0.5328572 0.24150522 -0.015069868 0.39772692 0.3361194 -2.0470452 2.4337702 1.7775385 -0.52130985 1.0395329 2.1208897 -0.24587904 -3.6384885 2.2128031 1.1682048 0.5574177 0.69528013 -0.57889026 2.5278764 0.05417729 -1.301464 0.44385484 -0.89349204 0.013587736 1.502258 -1.3627452 -0.13779129 0.86743003 -1.1862038 0.67577165 0.30482686 -1.3632615 -2.0662909 1.5331324 0.34950763 -1.52583 1.2642963 -0.30123073 1.5436008 -1.3914528 -1.5888209 0.24855155 -2.0271256 0.6560699 -0.3792668 -1.5316324 3.550837 3.1941872 -1.1729226 1.2157222 1.0761707 1.0676636 1.253453 1.8935404 0.85944504 -1.4078941 1.7772483 2.081938 -1.9825734 -0.5397666 0.6917187 -0.543482 -1.6097817 0.9523344 0.58457375 -0.27536267 -1.9534552 1.6378844 -0.8959136 -0.07550137 1.7780225 0.8451003 1.1057279 0.06338488 0.9009687 -0.620581 1.3152499 0.29752964 0.44503558 1.1364194 0.3938166 -0.3251522 0.5818466 0.25204843 -0.4775874 -0.49703252 0.8999865 0.58946997 -0.4218892 1.1169198 0.10097846 1.1607689 1.6260523 -0.5179979 2.7073944 0.8011999 -0.8497233 1.2114644 0.5130624 0.7126356 -0.4841534 -0.22047223 -1.0153422 1.0192809 -1.148449 -0.35121757 0.020052798 0.75510305 -1.0380204 0.4450239 0.97155297 1.2650336 -1.2535796 -0.004966542 0.29957178 1.5228808 -1.0978143 -0.5730639 -1.1146221 -0.4156298 0.09664322 0.69798386 -0.04275632 0.29189855 -1.9664483 -0.7925202 0.114525124 0.33929217 -1.8454485 -0.31095797 1.7957207 -0.5687269 0.39625433 1.7516121 0.10682444 0.30587712 1.2108428 -1.1707656 0.54782534 -0.77166724 0.18570733 0.12241514 -0.8895813 -0.4729276 -0.6760466 0.7374153 1.5120883 -0.36989963 1.3439325 1.2002592 -1.192177 -0.28393748 0.79324263 1.7061255 1.4079877 -2.222989 -1.205588 0.6542499 0.3960852 -1.48598 -2.4897218 -0.21891087 0.44591236 1.1726294 0.056331903 -0.8104698 1.4705687 -0.17646213 0.7910974 0.85459304 1.588374 -1.6875668 1.4898721 -0.8994478 -0.55824316 -2.7022386 0.8721205 1.0932709 2.0011585 0.20219745	Dimethylcarbamic acid is an amino acid consisting of carbamic acid having two methyl substituents both attached to the nitrogen. It derives from a carbamic acid.
2871	2.824065 7.264857 -0.71214 -2.2361147 1.2630069 -3.6415193 -5.362817 3.4001086 0.45339328 1.001999 10.510704 -8.523018 2.370073 11.067431 3.0147064 -2.9880557 5.71528 -0.3336509 -12.617735 6.5906315 -4.872268 -3.5721195 -0.9297636 -4.957925 -2.8674312 -1.1822118 -2.306433 8.005918 -3.81403 -5.1526117 -0.73849845 -0.90654445 2.5394428 6.1804347 4.065992 4.8199606 0.46522808 5.2824473 1.9177865 -2.0957375 -1.207859 1.4579127 -1.9705497 -8.204414 -1.4565802 -1.6168711 6.948673 -4.1596475 1.0386115 2.9155173 7.7660885 -1.4216052 3.1775897 5.8692555 2.0010314 -1.6933454 -3.5607667 -5.8452053 -5.2883215 -0.9810813 -1.0934838 -2.7755802 -0.03630256 6.4984946 -0.08416045 1.4930924 0.10048367 2.0091314 0.8382986 2.81005 0.17917967 -1.0652579 -3.4618697 1.3559952 -1.6520352 0.033593014 -5.1424828 7.651989 6.329531 6.5154114 0.33384535 -3.1440043 0.9387519 1.7816643 -2.2482011 -0.8276497 1.7841455 0.61078596 9.378448 -4.319477 -1.7248893 -1.9015503 1.5843288 0.7217827 -0.6512664 2.0562644 3.8512948 0.3381012 0.5304705 1.7832522 0.13080812 -2.3217907 -5.633524 -0.13181126 -0.66019225 1.6038271 4.334375 -5.6247396 0.60799146 4.9987035 -5.0456533 -2.1804826 -4.874228 -1.7429866 4.0155253 -0.9536853 0.07376549 0.2568118 2.8663607 4.0477476 5.5413423 -1.3260341 -6.975482 -3.3309548 7.668516 -8.620748 8.566234 3.5080783 -0.060909152 5.915598 5.7003245 -0.5024184 -8.154311 5.845371 9.126086 2.7002966 0.8444841 -0.5424187 4.4720078 7.934172 -1.5885651 -0.9160942 -3.082613 2.8381352 9.44161 -5.5498443 -1.3078934 6.0097976 -5.831324 0.7234429 5.690173 -0.6633891 -11.668372 1.2066947 -1.6665677 1.2679553 4.3381443 4.355176 3.2216952 -6.421971 -4.1894503 -0.6068992 -7.3008127 -2.6741385 7.3739614 -3.594759 10.664563 6.849416 -6.3796864 -1.1400595 2.1848009 4.175785 5.366805 -1.2124264 0.19960007 -3.0507004 8.007867 0.3852673 -2.112818 0.62607425 2.9500103 1.6520873 -4.2740083 -2.2557645 3.4280353 0.3085974 -5.1252203 2.3099508 0.39371577 -1.0116856 5.8444667 2.0479362 -0.8883153 -1.5385928 -2.669782 -1.7431481 1.5965993 -3.0234246 -2.4393182 -0.87215745 -1.1770792 -6.332308 2.2019584 3.7639256 0.6752306 1.7465473 -0.76327604 -1.942113 4.9427614 3.632026 -4.937979 4.011044 2.9156039 1.1635458 1.7857242 3.2175586 -1.9156485 4.7390165 1.6473535 -1.5396122 -0.39504063 -7.371009 -5.4283476 -1.53154 -6.8870883 -0.9567655 4.7727575 -5.499622 3.7836218 -4.9193554 5.6301994 8.887158 1.908521 -3.7728133 -2.5324068 0.8349551 2.296587 -0.23332192 -0.7625647 0.61834717 2.2740633 -5.131422 0.012280136 -0.9642011 -0.35591727 -2.0101943 5.4768763 -0.7953718 -4.0437374 1.1122923 0.10141119 2.7987683 5.9814057 -4.237269 -2.85718 -0.124685675 2.6605246 -4.4168205 0.6629659 -6.0981827 1.0900497 -1.6109757 -5.56094 2.1592908 -2.2081056 -0.285156 -1.0172598 0.25705165 1.8143752 3.1349065 4.576449 -3.4274607 4.237162 4.54673 10.277082 -2.406152 3.6681118 2.008077 2.8403935 -1.6009964 -5.066922 -8.475247 -7.9376497 5.9130197 3.9558136 -0.8549795 4.360077 -2.4020374 3.412873 -1.0689659 2.165155 2.6482773 5.605282 -4.510334 5.210143 -2.8918815 -1.2182788 2.9698143 -1.0779269 3.3680842	Coumaphos is an organothiophosphate insecticide, an organic thiophosphate and an organochlorine compound. It has a role as an agrochemical, an acaricide, an antinematodal drug, an avicide and an EC 3.1.1.8 (cholinesterase) inhibitor. It derives from a chlorferron.
11027541	-2.3271275 9.6331835 5.842348 -0.016983446 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.138479 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.5018766 17.737724 0.6898061 -5.2229047 11.170491 -4.5837936 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.9962612 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348856 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058991 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.358305 11.021786 -0.6258317 -16.698606 -0.21127224 12.198044 5.784292 0.05041629 3.8765004 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976499 18.285799 26.465324 6.083322 7.5749354 -4.065649 17.140242 16.221907 -10.916312 0.7550254 5.9930053 4.4381948 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.432088 12.275757 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.7760358 -9.642932 -0.6868724 7.0062685 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962124 14.1577635 13.696691 -2.9476354 -0.7403699 -13.8894005 2.8463154 -12.124667 -0.41905326 1.3232124 -5.3204403 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199406 -1.0915827 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309734 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394156 3.0199468 4.5219154 3.552534 -3.9329987 0.7862262 14.385743 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.5699904 3.8585746 3.9902978 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430035 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.2677956 0.45074916 19.158459 18.623842 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264684 -0.6336343 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Galp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp is a trisaccharide consisting of beta-D-galactopyranose, alpha-D-glucopyranose and D-glucopyranose residuce joined in sequence by (1->4) glycosidic linkages. It derives from a maltose and an alpha-lactose.
11350718	-0.11385748 8.916584 -3.3526382 -6.827385 -4.215739 -11.548987 -6.598482 2.0255353 -3.3604145 1.2464881 6.423615 -11.438701 -0.46495524 8.168788 0.11214629 -2.313938 0.75714034 -2.1633127 -14.872208 5.924847 -9.705124 -7.299315 -3.6003783 -6.883136 -4.658287 0.7780849 2.9165936 11.241071 -2.9052353 -6.4629736 3.235064 -5.827042 -1.1575785 6.7895494 6.991504 4.3839483 0.20406842 2.5474508 -5.009376 2.6825347 -2.9026363 -0.9265782 -0.7026932 -5.1723003 -6.990515 -4.0730486 4.1466928 -0.5296687 -0.556646 7.81343 8.392166 1.8097705 2.6823602 3.535108 1.2438151 1.1679115 2.4180632 -0.44191927 -2.944842 -4.396591 -2.2061179 -7.5259137 4.8053493 8.318476 -3.2223117 2.130697 7.0206785 5.6391044 -2.6494536 1.0473366 0.7697579 7.074086 -6.8079987 -1.0685812 -3.1311004 -2.69054 -7.0447025 7.1403165 6.469788 11.809723 -4.961151 -1.400611 -0.4502148 5.6728735 3.3113391 -7.3159933 2.3207314 -0.6623808 13.614767 -3.4800127 -2.5416281 -4.9361935 -2.4161186 0.9789847 -0.27552098 7.097515 -0.6107903 3.3035738 -6.8292027 2.7430372 3.5581334 -3.732888 -6.334354 -3.836759 4.217162 -1.9847473 -5.162655 2.1097941 -2.3712168 1.6446865 -4.8266525 -7.742369 -6.0289316 -0.29011726 5.5617495 -2.7977278 0.51767623 3.659052 3.9782715 8.4738245 3.5820389 2.5161154 -7.4443097 0.72508746 4.7331047 -9.850795 10.073112 11.440618 -2.8946817 1.7744526 11.376837 0.43511453 -9.894058 3.6815267 9.682963 -0.9416675 -2.3163235 -0.19784123 9.703664 3.0519109 -4.555198 -2.9048452 -1.531873 6.807632 9.623035 -12.531039 -3.1793494 3.7092073 -6.7006884 -0.7860704 3.7416213 -4.747736 -14.641355 6.933877 -0.20730981 -1.8589097 5.5612803 4.1798806 2.5922515 -6.5890145 -5.1461587 1.3828756 -3.532779 -8.163793 3.1410766 -3.5656328 13.847234 3.653645 -2.9543943 -3.4674375 -4.968105 7.5231905 4.224205 -0.3444354 -3.131383 -3.564712 8.768081 8.368795 -9.8954115 -9.123831 4.448934 -0.8025761 -7.8909802 0.6082694 5.537345 1.2350688 -4.0509057 3.709202 4.551973 7.587507 5.136171 6.9299355 1.4516816 -4.343885 -1.8989115 -0.3549355 5.454704 1.9041352 1.4987302 -0.30505368 1.3052338 -4.729622 3.0602307 6.2520075 2.4210515 -0.051800013 1.688965 -1.8754559 6.9934516 1.4678773 4.4413395 0.09132545 -1.2190725 -0.6716492 -0.48779982 4.8133187 -2.9653113 1.7983248 1.9951851 -1.4970722 0.6679377 -5.3621635 -3.6994727 1.7203305 -11.798376 -0.9988645 -0.805521 1.1779871 -4.9610476 4.7347703 3.7900538 7.4738145 -0.8083644 -2.618958 4.6629667 -2.128579 2.0244853 0.46431684 -2.1936233 -4.220225 -2.8846264 -2.0995634 -1.048525 -1.7372555 6.0824947 -0.976691 -1.5110338 -1.233698 -5.1892605 -0.1078507 6.2049336 6.915518 0.9277339 5.443392 -2.6857169 -1.4222492 5.820607 -3.2808602 -0.008542255 1.5639052 1.6919345 -4.44995 -4.3690896 1.3191274 -1.911017 2.233244 3.3793113 1.168493 5.73108 -0.09053645 2.3303697 -4.864803 -3.725103 5.6526074 11.522378 -0.13767205 3.934593 3.2436323 -0.1657926 -2.596657 -10.545736 -2.1483285 -3.3999958 8.539365 11.65321 -3.0123458 -3.8406034 1.9889007 8.427973 2.2072866 6.1586175 1.0011133 10.400128 -9.287197 -2.6189835 -11.632917 0.7003842 -0.4610287 2.0358973 5.3919706	PM-94128 is a a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-[(1S)-1-amino-3-methylbutyl]-8-hydroxy-3,4-dihydro-1H-isochromen-1-one with the carboxy group of 4-amino-2,3-dihydroxy-6-methylheptanoic acid (the 2S,3S,4S stereoisomer). It is isolated from the culture broth of Bacillus sp.PhM-PHD-090 and exhibits potent antitumour activity. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a member of isocoumarins, a secondary alcohol, a member of phenols, a primary amino compound and a monocarboxylic acid amide.
2733532	4.881615 6.8536334 2.4967241 -7.232355 7.5168056 -5.950648 -2.2161064 7.1837053 -5.314426 4.36526 9.862733 -10.244152 0.61326206 1.4060348 -0.89480793 -5.987674 -4.3178525 5.7398424 -15.602512 0.8657259 -8.072315 -7.8255997 -1.9697442 -14.044568 -7.2922516 10.255296 -1.0969801 12.581658 -7.6892095 -8.542482 0.46194196 -5.9599247 -2.7930639 7.0503864 9.94829 8.519236 -5.319421 21.041588 -3.754985 6.3531113 -5.2175374 -9.756425 -3.652153 -4.3123517 -13.703771 1.5486506 1.2486577 0.9286734 0.39563763 5.047651 11.14875 1.7591892 9.025809 3.3977492 8.756015 -10.483215 2.1149325 -1.640242 -2.0989869 -6.920224 -0.8138941 -14.124844 4.751145 15.394392 7.4901094 1.3472404 0.57779557 -4.6492434 5.3758926 -3.3512564 -0.95549244 -0.46924025 -6.488166 8.746012 -1.2424413 3.7225919 -5.4083896 7.594813 2.0996652 4.318757 -7.71277 -1.8995125 0.46869296 6.1821036 0.6696822 -1.365388 8.151491 5.9945564 17.892876 -5.3429713 -0.53525126 6.8882923 8.1845255 -3.8322287 -2.375957 1.2992958 5.4385624 -1.0904708 8.702429 10.5563965 8.436422 7.030487 -4.6366463 -1.1959443 -12.962567 4.7296376 2.6533067 -1.6520208 6.1063623 14.956846 -9.461876 4.3813343 -12.916458 -1.4928411 6.996559 3.9604964 -3.121715 3.4865308 7.155094 10.706844 16.550251 3.4979684 -13.155267 0.3215385 5.0014696 -24.635782 13.606105 16.17382 1.3954914 10.801594 14.216393 -9.916527 -6.610773 6.607654 9.450427 -0.1569212 7.004859 3.41865 18.546349 0.34054312 -9.268563 2.263824 0.12340545 5.5188622 17.441744 -18.6137 -3.2224896 17.458073 -11.879356 1.9912994 6.7861967 1.1803561 -11.898902 2.5984807 -7.837936 7.4870033 6.8726754 15.925694 19.904572 -1.2297549 -10.551775 5.0165086 -10.344929 -9.511062 12.908951 -0.3841796 7.6264167 12.191107 -6.5434227 10.525858 9.948514 14.740088 0.2568777 -0.014291182 -3.1663322 -1.6577343 22.221607 6.101881 -12.601072 -16.695173 0.7034917 3.422942 -7.147397 -4.0484495 9.253364 5.741319 -3.8469203 2.5041158 5.4149594 9.565398 5.921652 18.104174 -3.8839874 -1.5455208 -0.8391223 0.83146816 -0.5564654 8.172346 4.061456 2.2814043 -10.644451 -2.413424 4.1888785 4.2472563 6.013091 -6.324544 -0.25589326 -0.9465151 1.2016628 3.1020634 -6.0676045 -3.1495838 3.6059694 -10.06634 -3.9299119 1.0761942 -7.096738 2.6691983 13.5215 -4.433161 -4.1590385 6.506414 -5.706557 3.990973 -21.9293 -2.072378 -7.2114916 -0.65881217 -4.4645724 7.7348714 2.2991693 5.5843773 -6.2013206 -7.1768484 3.082939 -0.24393322 14.992076 -0.20498317 -7.207781 0.70776373 0.43513465 -2.2328951 5.70371 -6.0535445 7.849541 4.0967956 2.059465 -2.2786775 -2.4520369 8.714257 4.443966 2.4846914 2.4503508 1.799859 0.6796703 -2.3987222 5.580855 -11.136053 -7.9698906 -5.6458497 4.2059455 -6.4860744 -0.15296787 -7.9996243 12.551323 -0.996901 1.22979 -8.7985115 8.989548 -4.687749 -6.2608886 -2.704986 4.2374578 0.30623013 6.106994 15.256399 -4.275029 -9.533982 8.86116 -4.697476 -2.0895548 -5.100721 -6.813725 -2.5975237 11.915818 2.855296 4.2451406 -1.5177884 6.5420604 4.5200124 10.532437 4.6091356 8.777318 -3.2886918 8.189895 -10.757185 0.2676327 4.2575235 5.8641458 8.216802	1-O-octadecyl-sn-glycero-3-phosphocholine is a 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as octadecyl It is an organic molecular entity and a 1-alkyl-sn-glycero-3-phosphocholine.
86289793	2.7955515 4.418746 1.8220487 -6.705849 0.8911293 -9.285376 -2.7403011 4.7496524 -1.3413312 4.9603863 5.12173 -7.367721 -1.26612 0.7001167 0.58531225 -1.8475152 2.1522107 3.4222465 -16.237581 3.4072485 -6.062337 -9.084766 -2.8780954 -14.135865 -6.331007 7.917071 1.3212658 12.479991 -4.7710023 -5.8185945 1.3072631 -4.0618725 0.26782432 7.714774 13.273276 6.025019 -5.4475713 15.778004 -3.0277464 5.413624 -5.7422523 -6.6283646 0.061769903 -0.95300096 -8.422564 -0.3096061 -2.2079237 2.9670644 -0.6909607 10.896583 7.9982643 1.2695748 7.550314 3.5034077 7.6773014 -5.667133 -1.0196092 3.3339086 0.6516787 -2.8712614 -0.5853201 -10.197982 0.06417369 13.990766 3.4241214 -0.7597539 0.25249603 1.2302793 3.7697742 -6.6738334 0.87509704 0.07241367 -7.79688 7.0306573 -1.3415406 -1.6883289 -7.227517 10.018617 2.2682202 3.6047678 -10.763866 -4.038545 0.2498999 7.5934834 3.6841316 -2.6377885 2.7947469 1.6831175 13.222306 -6.973985 1.6484978 5.4001546 6.452109 -0.6279568 -1.029407 -2.921771 2.537398 -1.5509843 4.1259065 5.0215917 7.8593807 2.8807716 -7.8819847 -1.7060065 -3.3002815 7.5107365 -0.29419184 0.2119254 3.6129837 10.278204 -6.7034063 6.2557716 -5.947461 -2.5653565 6.8145337 -4.769386 -3.24548 6.2416787 8.716623 11.015011 13.007351 3.9160936 -7.9434323 -2.2652864 5.867799 -20.560173 11.218571 11.322439 -5.300779 7.6878676 8.948402 -6.768543 -9.135742 8.386789 12.305809 -0.6908715 6.654824 1.7881918 15.556826 4.9805183 -7.871533 1.6758739 0.6840375 5.2849607 14.853001 -15.691156 -8.767283 15.801692 -11.330083 1.4224957 4.847858 1.158412 -7.731891 2.9836912 -4.966464 5.4468894 10.165935 11.876926 18.448801 -3.1787739 -14.993518 2.6291032 -6.853811 -6.133877 7.265959 0.88598806 12.696008 13.023457 -7.444604 5.58317 6.001888 11.482027 0.2621855 0.35510886 -3.2215114 -0.67638457 16.051237 7.5773954 -11.822527 -10.517643 -1.0799654 0.8705977 -8.731494 0.96649086 6.9657936 3.3036368 -2.5456004 -2.7677069 4.7833514 7.4532495 5.211122 13.313325 -1.0529182 0.019342244 0.58059907 4.9336376 2.6952972 5.804384 6.5850067 3.200409 -5.876947 0.1103499 5.4318924 7.1736827 3.382327 -8.104968 0.25213885 -1.3568438 -0.27454233 1.5779657 -2.7836962 -1.1000686 2.1285272 -10.77596 0.26033747 1.2193612 -5.321572 -2.7668827 7.4773607 -5.2038574 -3.3131838 5.718532 -5.8237305 6.609227 -17.035753 0.007566333 -8.567038 1.3129605 -3.414883 7.5907125 0.8917889 2.644475 -3.458337 -2.905295 -1.5885836 -0.012123346 13.289581 -0.12430373 -8.811873 -2.5762968 -2.9093225 -3.8900506 1.5429885 -1.7790992 5.1050057 4.3722043 2.2486625 -3.5581686 -4.247789 5.221191 7.3401375 0.105953395 -2.8235378 4.210079 2.88849 -0.62697554 7.088887 -11.765682 -7.9693317 -3.1242306 -2.4777617 -6.4738326 -1.314396 -4.396412 4.3995876 -1.5664768 4.5367565 -5.7935038 8.949446 -3.244605 -5.638498 -3.173716 1.7857963 1.7888018 3.9436414 13.915071 -4.3360357 -6.3148956 6.7714486 -2.8253264 -5.733387 -1.536587 -1.4611907 -2.3408108 7.830269 -0.011050239 -1.0704435 -2.4641008 9.426905 6.7437887 6.344718 -1.3555946 9.98055 -0.449482 3.614105 -10.287176 5.0034256 -1.7763497 5.8221774 6.538721	Oscr#33 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-19-hydroxynonadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-19-hydroxynonadec-2-enoic acid. It is a conjugate acid of an oscr#33(1-).
24779724	-1.6649804 8.50081 -3.7812214 -4.873232 4.2732534 -6.7282486 -13.100938 5.5080857 -3.2699308 4.6619625 7.6117306 -9.536554 1.6134204 13.358498 5.5449896 -3.5027735 2.3705404 2.2136652 -10.450733 6.871034 -6.9495926 1.8288707 -3.1336207 -7.779436 -2.5536172 -0.28860584 -2.591168 7.533637 -4.095861 -6.675809 -0.11036684 2.424793 4.2731214 6.024207 -0.02492062 4.2644587 5.593277 1.8203001 2.2284658 -2.0951874 -1.7362092 3.814376 2.4019425 -0.10745557 -4.284536 -2.4964705 12.66774 -7.4403086 0.2147834 0.21595095 7.8249917 -1.1550952 5.322808 4.075896 -1.619175 -1.8161739 -2.8295157 -6.2015986 -7.4131083 -1.127166 -1.7191356 -3.7127206 -0.30185777 4.496928 -3.1621058 -0.5084695 -4.121446 0.035604045 -3.7486281 6.1739984 -0.3105705 1.1579747 -3.445506 -0.43228257 -4.4627867 2.5659635 -7.039613 6.0737877 9.394101 7.9918194 3.633149 -2.3650572 5.6903157 2.2646923 -4.7994967 1.2146612 3.5905182 -0.45001614 9.33565 -6.806641 -7.465269 -9.764414 1.1650057 -0.3726145 0.8029139 1.2529961 -0.5496934 -1.1585174 -5.326494 2.097012 -4.254272 -4.3088965 -5.020589 -1.9344311 4.2500157 0.3956022 2.213614 -3.124994 -1.4586 6.5529943 -2.6638012 -3.7857032 -6.5425825 -6.12692 8.262288 -6.1189713 4.2895713 3.9207304 5.09556 7.7718015 3.740856 -3.9670808 -8.407817 -0.7223021 11.263515 -5.6057076 11.5956955 6.3371706 1.0443835 2.050815 5.7439413 1.6045313 -10.693908 3.4456353 11.171542 4.3290095 -1.896638 -6.7603917 3.196196 8.815942 -1.0006316 -0.033237338 0.95819104 5.770065 10.984461 -7.3878756 -3.9270232 5.3287115 -11.260858 2.6669183 13.18395 -4.988042 -14.390504 1.442822 -4.381395 -3.0295913 0.8825412 2.9708314 2.2741046 -11.177465 -0.053220168 -1.6893729 -10.6415825 -1.4923328 5.178631 -8.416866 13.842816 3.806484 -0.916134 -2.3354068 -0.69338113 -8.06209 12.436264 -1.1735014 6.6344824 -4.3298774 3.7750404 -2.1083922 -2.8858407 4.2862988 8.868639 -2.0042436 -1.1795509 -4.244124 8.06051 -1.040162 -8.891277 5.442461 -4.1160955 -0.6176703 15.782151 -5.468566 -3.3647835 -5.0349035 -4.9317484 -3.242762 -2.8010762 -3.4136539 0.82384807 -2.007101 7.0324936 -11.623611 0.315499 1.7702361 -1.241927 6.791559 0.94689035 -3.5131795 11.956146 4.1514573 -0.53275645 11.528811 6.9579053 11.686259 6.2674203 7.832529 -1.4169426 7.465908 -4.705056 -3.1657503 4.3573847 -18.595985 -9.3046875 -5.708156 -10.900514 1.3036788 11.113345 -9.318849 3.8189294 -6.2917795 0.06381449 11.907319 3.365839 -5.804387 -2.139535 3.6985054 -1.4558954 2.6940236 4.784417 1.628369 2.3544858 -10.59449 -7.4807844 -0.234624 -0.7456852 -2.7351182 9.123796 1.5575293 -6.612876 0.84405726 3.6907258 7.138678 9.911276 -3.7950425 -6.9546733 1.8921666 5.6415663 -7.0920835 0.03177449 -10.253819 -0.6389689 -1.9110484 -10.736847 6.4495087 -8.963766 -0.695925 -4.49705 1.6862621 1.458034 7.8244343 3.289623 -1.0865179 4.834989 12.121372 16.736334 -8.794772 5.7490416 3.3164191 -3.2320693 -2.072494 -5.069097 -8.49138 -3.9741433 9.215727 3.421471 -2.7770076 5.2628508 -3.3818321 2.4312136 -3.17088 3.6871006 2.8582869 7.2743607 -5.332409 3.9349275 -5.2699084 1.4967421 5.922618 -0.2675311 1.599023	SGX-523 is a member of the class of triazolopyridazines that is 6-(1-methylpyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine-3-thiol in which the thiol hydrogen is replaced by a quinolin-6-yl group. It has a role as a c-Met tyrosine kinase inhibitor and a nephrotoxic agent. It is a member of quinolines, a triazolopyridazine, a member of pyrazoles, a biaryl and an aryl sulfide.
3014143	-0.34324083 1.6716403 -0.21563156 -1.758882 1.1829454 -2.2505202 -2.694634 1.6730973 -2.116747 1.5094873 3.4269114 -3.5691922 1.6525235 4.0794296 2.6995747 -0.74289805 2.3457797 0.8266664 -5.475144 1.3058201 -2.1819649 -2.8043234 1.0741818 -3.8162634 1.1638178 -0.42454213 0.15900724 4.295872 -1.7813789 -1.5953983 -0.50912046 -1.0708636 1.1915661 1.7307423 0.662474 2.0203679 0.6939506 1.7241957 -0.24781638 0.22871411 -1.3493335 -0.5556999 1.146086 -3.0899763 -1.2954515 -0.68651396 3.5283735 -1.2687829 0.67476016 3.195283 2.7218513 1.058557 1.4894041 1.9550503 -1.6966146 0.24211016 -2.1553802 -2.6257637 -1.958675 -0.9561382 -1.4207133 -2.1342218 0.29348013 2.014205 0.83721364 0.28542665 -0.5452208 -0.08729395 -0.63437295 2.268604 0.6757615 -0.6088515 -1.1143612 0.5847475 -0.71281564 -1.6195579 -1.9629185 3.9832468 3.1209378 2.678339 0.47790834 -1.5782979 0.12497131 0.18653816 -0.6767338 -0.58927417 0.69846225 -1.4729209 4.656868 -1.21342 0.36702508 -1.4711286 0.30627063 -0.12414265 1.0601587 1.2314003 0.32349715 0.75235045 -2.2126985 0.043696888 0.32951084 -2.0415356 -3.7659647 -1.1476152 1.5584726 1.3657073 0.37423038 -1.5884483 0.9028458 -0.6201133 -1.787085 -1.5175792 -2.3338675 -1.1343881 2.5751605 -1.8787409 1.867899 -0.05534575 0.94976646 3.5779634 1.9399064 0.46619195 -2.8323214 -1.0950252 3.5648708 -3.4428482 1.7350417 2.4641244 -0.42443228 1.6440003 3.0157006 0.2696391 -4.2269936 0.61624366 4.2342772 2.2956831 -0.9830861 -1.5113821 2.9457064 3.1243055 -2.2110467 -0.12727919 -0.8008867 2.082501 4.6113544 -4.2867603 -1.0545064 0.6759403 -3.930784 1.4840444 3.8776367 -1.9260784 -7.1575184 1.6381328 -2.231686 1.0825918 2.705652 1.4165725 0.99059665 -3.4080715 -2.0935805 0.3733496 -1.1282848 -2.6059992 3.7121518 -1.2804518 5.4017086 2.6520634 -1.4089043 -1.3307415 0.19320546 2.0633514 2.629692 -0.12035756 0.44444 -0.7160306 3.1546323 0.6104016 -3.43948 -0.63217807 3.3900225 -0.9064403 -3.973833 -1.0999831 3.1561525 -0.64289546 -2.6903508 1.1369723 -0.46528295 1.3554033 2.4485168 1.2650108 -0.3071965 -0.44390255 -2.881379 -0.09648921 1.4764903 -0.30466467 -0.09892501 -0.45598367 0.41710007 -4.7402177 1.5346283 1.7039602 -0.537727 -0.809092 0.0010174308 -0.79604715 2.884595 1.3285952 -1.3740646 2.9264796 0.8861242 -0.96192896 1.2860149 -0.083839804 -1.8479937 1.0866841 0.77265877 -2.7026951 0.43688703 -2.3399725 -2.721635 0.69098383 -4.577492 0.15445891 1.9819789 -0.9850244 0.13001929 -2.1788118 1.9879276 2.93252 0.37415317 -1.1390973 -1.484622 0.44945437 -0.18477806 -0.04595033 0.172898 -1.0248594 0.08877459 -2.2669373 -0.95289147 -0.14142983 1.4005411 -0.67330146 1.5131907 -0.39697674 -0.9637131 2.107744 0.76190245 2.715809 0.7682978 0.14755468 -1.2338932 -1.2307696 1.6380262 -3.1503432 -0.56861126 -2.7148867 0.15222415 -2.4018445 -3.1079578 0.89283854 -1.7706017 0.0063844956 0.12451692 0.21937244 1.4005156 2.2722037 1.7034534 -1.3011615 0.43182042 4.361904 3.485249 -0.9287236 1.6308069 2.3209143 1.4579337 -0.58042866 -3.7316713 -3.2997632 -2.9396467 2.3493805 3.3273122 -1.8004197 2.6763158 -1.1107959 3.2405005 0.7993692 1.5411855 1.3635269 3.4538763 -0.9462116 0.9819902 -2.628247 1.4500796 -0.647038 1.2438412 2.1048975	3-propylcatechol is a member of the class of catechols that is catechol which is substituted by a propyl group at position 3. It is a chemical component in tobacco. It has a role as a bacterial xenobiotic metabolite.
5460013	3.3420312 4.5880017 2.323246 -0.8599856 -0.8085731 -7.2139482 -0.24483804 2.7758799 3.519474 3.2736247 2.7940977 -2.3696885 -3.2949502 3.5996778 0.9080478 -1.4390508 1.7900884 -1.1316566 -8.462989 4.677619 -4.5825944 -5.78247 -5.8852825 -1.4784265 -4.992329 0.48347002 -0.003021665 3.5072558 -0.54984826 -2.0143573 0.03493207 -1.0062486 0.6356032 3.4398694 7.089061 0.46891388 -0.83424973 3.7455873 -1.0957549 -1.2243844 -5.7239213 1.5842482 -0.037554033 -0.7242749 -1.5066336 1.9494733 2.0379856 0.5466008 -1.170681 3.9063454 4.9460835 -3.4457247 4.2641177 0.80219287 5.0743856 -0.70407724 -0.9694642 1.473417 -4.196659 -1.6201153 2.4378464 -2.39489 0.36504167 4.1020803 -0.097694516 -0.6332753 1.6269776 1.4870958 1.346782 -3.4183385 -0.23788475 2.6121068 -4.638466 1.509167 0.38048345 -1.3658937 -6.5834107 3.6745236 0.1817399 0.68388283 -2.4900944 -3.5338333 -1.5915335 -0.4756868 0.38477919 -1.1322286 5.489905 1.46621 3.977303 -1.0688149 -0.0616463 0.756838 0.17443033 -0.7431561 -2.7149131 0.40631258 4.966491 0.09660243 1.775418 -1.5668545 3.9556131 0.5672859 -4.787148 -1.2600186 1.043088 0.56671673 -0.8322584 -1.3400074 1.6585419 3.421177 -4.675225 -0.39184958 2.097106 -0.15101504 6.763207 -1.7547898 -1.5203959 -1.0446435 4.444581 1.8146758 4.9914107 0.3578378 -8.130598 -0.39312243 2.5018685 -6.929096 5.7481265 3.555774 -2.793356 3.4807649 0.94507074 1.4008695 -5.7014437 5.4309015 7.1999297 1.7360786 5.7407002 -0.5701981 5.0031466 4.9257727 -1.5535729 0.04482266 -0.15553701 2.2381465 7.3472323 -2.7609868 -1.963244 7.8961406 -4.5940747 1.5034488 3.8858995 2.39992 -5.569405 -1.9709147 0.045342557 2.4896708 6.6771064 4.977063 5.578865 -1.4379371 -5.4401827 0.90963185 -5.340918 -1.0078075 0.90002084 -2.7740645 8.835056 2.7706027 -6.005317 -0.2766279 3.5743663 4.932881 2.9709256 -2.2056358 -1.5477586 -0.7718322 5.9967155 4.278438 3.0423405 0.27263945 -2.9662788 1.7852507 -3.285444 -0.31605327 0.3253104 -1.8070107 1.9162192 -2.9052606 1.3432798 -0.2973596 1.8646104 4.356041 0.6759698 1.3876992 -2.1860454 2.3503666 1.1337951 -0.29460993 -1.9368865 1.1920199 -1.7068051 -1.1415714 3.6471949 5.604289 3.5637782 1.2698916 -0.5013473 0.5107007 1.7340965 5.038186 0.7598102 -0.8442708 -3.6709197 -0.87058914 -2.5222163 1.6252731 0.70092535 0.61450946 2.8182 -1.0704105 -2.1082149 -2.399775 -0.44658238 3.5343103 -1.5661016 -4.9121914 -2.6511235 -0.19896515 0.8050366 -0.28118193 -0.039832458 1.7756937 1.1391283 1.3517071 -0.3603106 -0.0820034 5.1118064 -1.8159833 -3.1317399 -2.460829 -0.33672833 -0.83940375 -0.5103699 -1.0899245 4.426914 0.7144471 -0.28789288 -0.26758158 0.5807019 -1.149279 1.7724644 0.60820407 -0.96776986 0.30697286 2.3960624 2.8341954 0.004410781 -5.761074 -1.6165216 0.56039894 -2.087875 -1.2214457 1.132694 -0.6881148 1.4756688 -2.314967 1.3778262 -0.056813255 3.1607745 -0.4924915 0.6149 2.0934803 2.4057195 -2.9193108 6.506694 4.236583 1.375701 -5.163852 0.97431856 2.325169 2.44725 -3.4295075 -1.6279777 -0.07962887 2.4769156 -5.1627045 -1.3349117 -2.85695 3.052815 0.49810055 1.760163 -1.8104637 5.5962834 -1.1281387 1.265696 -4.4946284 -1.9834404 1.0085509 2.583964 3.1694012	2-deoxy-D-ribofuranose 1-phosphate(2-) is dianion of 2-deoxy-D-ribofuranose 1-phosphate. It has a role as a human metabolite. It is a conjugate base of a 2-deoxy-D-ribofuranose 1-phosphate.
9548794	6.1349015 6.2981606 -0.5273634 -4.880022 -2.1507998 -11.311483 -5.199765 4.0901594 2.0589051 11.490041 8.4188175 -9.382747 -3.253521 8.723441 3.084295 -1.878141 9.102228 -4.26187 -15.136693 7.8844004 -11.8883 -12.875068 -10.064732 -6.2055483 -9.893188 5.534304 5.951438 16.141506 -4.254272 -9.059537 -1.0997689 0.044418003 -2.5002415 11.2221575 13.071713 1.367743 -3.3100104 9.433722 -7.3891935 1.6784284 -9.048074 -1.4343653 10.751553 1.2051562 -7.3742356 -1.4876099 4.2743316 -0.034359336 -3.9746418 10.475335 6.923019 -3.2425973 9.815353 -0.10383913 4.88731 5.312318 -0.5856508 7.87568 -2.6134074 -3.2098854 8.58629 -7.518414 -1.0315638 11.193892 -6.14949 -3.739262 4.4427624 6.385572 2.5770774 -6.3039656 -4.059871 4.0270147 -9.187306 1.9310865 2.5190403 -7.946718 -7.631607 9.918713 5.7745705 6.3170323 -4.564489 -5.0025973 -4.1419783 10.09952 2.8816736 -8.70771 4.598077 -1.8099254 15.028527 -4.3865056 5.0886173 -0.080801964 -4.130695 4.044599 -3.8606167 5.2775774 3.913196 -0.210456 -4.9686093 -1.2904401 0.7661543 -4.7404385 -12.316185 1.6152979 7.4664583 5.163538 -10.056924 -7.4875154 -4.745755 11.153207 -15.890962 2.6289797 6.4587517 -1.7247247 9.569384 -7.2332077 -0.8296515 1.9146079 5.436 13.038336 8.288715 2.5456586 -8.775785 -4.146035 8.135237 -14.486549 14.360153 5.4182982 -6.4199224 10.805571 7.0786014 1.2310061 -10.364973 6.2375216 10.514928 -0.2662769 8.793086 1.8511946 12.604201 9.62953 -8.730434 1.2052882 3.0551682 5.7514706 7.532277 -5.232545 -9.819564 10.5094795 -7.7060723 0.731139 1.1034573 -3.228282 -6.3767467 0.65611213 3.4834201 -2.684674 11.30504 6.3946414 11.23312 -4.0172815 -12.426784 0.75141245 -10.413224 -4.144025 -9.446855 -4.4721284 13.137792 4.5294895 -11.458554 -3.2533166 0.8948258 6.6746125 2.6394925 2.3410819 -3.491577 -2.783545 6.8868146 15.265743 -5.426279 -1.5519955 -1.7905849 8.477053 -9.165556 2.447457 6.233367 2.8107615 0.141463 -2.7030258 4.5185957 5.697719 10.565638 11.918904 5.036013 -5.3300314 0.89510846 3.6471004 8.188732 3.577586 2.907405 4.200367 2.4293451 -1.7688384 9.689588 11.45199 5.4253955 4.3523893 3.2877936 0.19317877 3.661181 9.54355 0.22110355 -1.5371351 -8.046535 -6.3745584 1.6519244 4.0806527 -0.18952376 -4.9444957 -1.5614378 -2.2025661 2.351772 -5.681388 -6.042805 3.5500314 -2.1778193 -10.526869 -6.916419 4.0814075 0.13511623 7.1441965 0.7930239 0.90140384 0.95268667 1.397986 2.1330242 3.709739 8.782485 0.83739513 -2.4918196 -8.793299 -5.441577 -1.4879714 -4.532239 2.1643982 -3.0981805 0.6536247 1.3839629 1.9768907 -3.9535317 -5.633522 6.715276 2.7578037 -2.7414935 3.8680725 -1.5799197 7.361849 6.9195633 -7.0851583 -1.8567405 2.3514311 -4.373044 -1.8652815 -2.828522 1.9192413 -2.4830627 -4.729851 3.588505 -0.5443045 8.479444 -0.920721 -2.1831799 -2.5406563 -1.135211 7.417512 13.913847 1.4884992 -0.9649999 -4.956581 0.026063196 -6.8341465 -8.432192 -4.0604525 1.2471455 0.839054 7.061634 -11.187817 -10.352274 -2.7944448 13.980736 4.11517 7.6614814 -4.730337 17.275475 0.13002098 -4.404543 -15.851667 2.1520376 -1.3706703 6.806622 6.447521	Taurocholate is an organosulfonate oxoanion that is the conjugate base of taurocholic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organosulfonate oxoanion and a cholanic acid conjugate anion. It is a conjugate base of a taurocholic acid.
9543190	6.7626762 21.679853 2.743418 -3.9851642 5.6339407 -25.560888 -5.312824 14.399278 6.1590033 15.691456 13.4236 -12.049502 -0.64750564 10.384457 8.463103 -6.8035107 8.998941 -1.4608301 -31.974112 16.477865 -20.750023 -18.860725 -20.709623 -14.685331 -16.257069 6.4427786 3.9441257 16.925766 -6.503278 -14.315226 -0.64447635 0.7207797 4.955577 17.099604 19.270054 6.4113593 5.3344665 17.22579 0.8338675 1.8475255 -12.978903 3.8708978 -1.0352805 -7.776857 -16.443659 -1.1703057 8.854616 -1.6594954 -3.154118 9.20177 21.568851 -2.5584564 12.81532 8.720802 17.71143 -2.4421916 2.226172 -1.1919394 -9.168366 -12.824967 6.447501 -11.01388 10.096212 16.173912 -7.198049 -0.6172695 4.478936 3.95617 4.147994 3.8227549 0.05845064 10.729976 -21.537247 7.588115 0.5167964 1.951324 -16.97266 9.471097 5.477509 7.387565 -7.50562 -9.395004 0.19039938 9.157909 2.4067647 -4.9355087 12.698797 4.4184275 16.098606 -10.513336 -3.524542 -3.8749845 6.5198903 5.316678 -6.9652348 0.38066328 13.086341 -3.5762842 2.5038369 0.83716094 8.797539 6.979372 -12.943174 -1.6994946 3.7675781 -3.9458606 1.8282775 -2.205067 4.8890147 20.805225 -16.939123 -5.8169975 -10.48645 -2.16785 15.769827 -3.9292078 -1.9824904 1.6142979 13.853384 12.155388 14.946524 -2.4687073 -25.577944 -0.5704917 12.733009 -21.197098 30.355228 13.703717 -4.345215 21.000511 12.950928 4.496835 -19.202293 19.443266 28.47689 1.7284269 7.4472632 0.8186363 24.47914 17.853409 0.52999127 -5.8479013 5.0633883 16.805101 27.290169 -20.652395 -6.8474107 24.96684 -23.500963 5.0106473 17.15168 -1.7286421 -24.295355 3.8546944 -7.6426835 5.394572 20.531696 19.956823 21.678257 -13.303605 -13.050932 0.11177336 -23.29402 -8.595776 7.5307436 -12.6531 31.668999 11.097088 -17.356062 -4.419309 4.965586 10.426355 13.61074 -6.505002 3.1495042 -6.724173 21.20682 8.745578 -0.5136521 -0.51353914 2.101097 -1.9354445 -7.138164 -2.6041443 16.1753 -0.10986924 -3.960908 -3.895274 1.1758237 -2.7209637 17.690685 9.5339985 3.6277294 -5.1889844 -5.684118 7.0032163 4.365101 -4.447773 -3.2045655 -1.0625961 -5.3695893 -12.779397 12.893132 17.196533 2.7901764 5.382885 3.7575629 -4.9773445 12.837876 15.147116 5.3337703 6.1541576 0.39764613 5.3590665 2.085948 12.761111 -6.6380253 8.855196 11.254561 -3.6523433 -1.2189088 -12.408405 -7.708277 6.481095 -14.98826 -12.206658 -5.94404 1.2337514 2.2558951 -2.9203713 0.47706118 14.265812 -5.423741 -5.828926 -1.0052307 2.9398766 16.152102 -3.6159406 -3.3502038 -6.69802 5.2404184 -1.5350266 -3.7367966 -4.3169703 9.198328 -4.388648 0.7702576 -9.198764 -6.293707 -4.6182284 13.973169 9.17886 6.399613 1.4792919 -1.0072887 10.175439 5.324008 -21.438927 -4.2329183 -2.498379 -6.8164053 -7.989222 -7.1589384 -1.9674644 3.052244 -5.8986063 8.82857 2.2720165 8.149189 -4.643088 0.9480815 7.4639206 10.901087 -3.0258455 23.425657 1.9019399 -2.454432 -11.932707 -1.462489 2.6355932 1.8302412 -6.9589663 -7.9575725 2.2917912 12.0801735 -12.067047 -1.4384995 -5.358152 7.2887874 -5.552138 12.403445 -5.5731626 16.786316 -6.007475 1.4300755 -18.731123 -1.2600421 6.8118396 4.7476068 7.0361767	Cyclohexa-2,5-diene-1-carbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexa-2,5-diene-1-carboxylic acid. It derives from a coenzyme A.
5281244	13.585892 10.416749 2.2813258 -10.976543 -11.425448 -10.5402775 -12.456379 0.1014846 -7.1580386 17.524714 27.151033 -9.845188 9.944818 13.849031 11.191151 -9.21764 21.985958 -2.31041 -23.063719 7.51578 1.4091337 -19.38273 -9.1250105 -7.5934677 -15.402126 2.628936 12.885838 27.900597 -3.5795767 -17.976791 -1.5488497 0.58070886 -6.476138 9.0933275 27.273762 7.195251 3.6582248 3.7660048 1.6050444 0.88481694 2.2170472 3.6017363 11.4531555 -7.6568017 -1.0898452 7.004491 -2.8641915 -2.8264968 -2.7994375 -0.8423433 15.802777 -3.0047696 4.3905625 4.790145 1.7818189 6.8745494 -8.040663 9.268629 1.1795797 -5.892461 14.535798 -4.179179 -5.5757384 19.53344 -6.794718 0.4226831 6.77885 7.265563 6.2462316 -15.651701 7.3277974 0.336282 -21.94482 -2.3760123 -1.4815589 -3.8348215 -13.652811 14.467576 9.887411 10.563507 -7.522183 1.1921979 -0.8436245 20.299929 2.2481172 -5.184574 -7.233052 -12.924604 14.382365 -5.1988354 5.2002063 1.2624351 6.4921083 4.3676033 -3.639726 5.2151437 1.8284737 2.0137813 -9.811171 -3.2569842 10.061129 -13.709665 -9.76155 -1.0433095 4.19561 11.09311 -6.4601665 -7.293164 2.7557266 8.846531 -8.2514 7.8345203 -12.671778 -13.799687 6.9145584 -10.094998 -8.640268 9.673416 9.93679 18.547302 11.95592 -1.4253216 13.933586 1.670227 15.2367 -24.842241 14.741031 8.910102 -6.6541195 13.743685 1.8821796 -1.3500726 -18.572382 8.853164 14.422633 -2.267525 0.45777822 -2.0740988 23.093935 18.238592 -2.2415082 0.042093433 1.6891572 7.3669457 10.139983 -28.37731 -14.606484 10.913369 -8.363702 -7.783789 -12.139078 -1.5507717 -15.67729 8.983425 12.334567 -9.678173 -3.1513925 12.90493 17.893757 -10.85184 -12.645396 11.200726 1.2527047 -6.2077193 1.112436 5.261586 10.109408 17.955608 -15.167136 -4.5284734 0.23807456 22.057323 -2.1709278 8.190154 -9.193763 -0.43912107 9.979079 11.273714 -1.7582142 0.14635871 -0.6598128 0.5277496 -18.295391 -2.9459784 1.6838604 0.49664345 -19.970385 3.1160603 -2.4699242 0.5106158 10.724571 12.296174 7.5240717 -8.192835 15.728862 9.476461 19.955582 -7.7458444 10.47092 8.6377945 10.016047 6.6957746 1.1468056 7.637695 -2.608917 -3.280966 9.424095 -10.173409 11.466657 -2.2242088 -1.007681 7.199051 5.078129 -9.740019 9.631558 -3.4509735 4.1408696 -7.622932 2.9231145 1.6444244 4.911157 5.9268074 -9.824029 2.0986378 -9.526833 3.6930938 -4.785793 3.6785748 3.659709 11.676057 2.076287 9.0 4.555894 -8.954301 1.4938728 -5.7285557 -2.4673488 -10.182496 -12.096489 -22.635208 -7.4455605 3.9054744 -3.8850987 -3.7766945 -6.844126 6.9927306 -6.496296 5.1460676 -9.510598 3.484815 3.7591798 4.22366 -2.2538137 2.281796 2.9366376 -0.51166666 10.224662 -0.55815536 -3.8377426 -6.122049 -6.02776 -5.718541 -12.294214 -3.1633627 -8.078166 5.2327194 14.902819 3.5593302 9.510939 -5.0400333 -3.2285447 -6.5606194 -1.0569358 10.157372 -4.2234592 5.9723825 -0.7665709 13.926713 3.2553864 -3.6037142 -20.293333 14.375005 -5.2403994 3.0699167 1.4925919 1.2629834 -9.031103 3.1425874 12.429695 13.817885 8.73832 1.4886589 9.427039 6.02959 -7.521186 -11.577751 1.7655623 3.0266392 5.4811196 7.659909	Lutein 5,6-epoxide is an epoxycarotenol derivative of lutein. It has a role as a plant metabolite. It derives from a lutein.
71581236	9.454575 20.45401 7.343238 -11.490993 8.399893 -24.929356 -5.3661675 19.419802 2.0061867 14.629178 19.1472 -17.972696 -1.3168135 4.664537 4.012867 -13.343888 3.1564863 2.8004632 -34.215187 10.002323 -24.11707 -19.42768 -17.616383 -23.695408 -17.202307 12.804278 4.0436645 20.574705 -11.606951 -17.440762 -0.51500535 -5.4546795 2.076763 18.244928 21.428356 10.96512 0.14205146 27.299217 -1.7456999 9.821272 -15.222381 -6.836488 -3.66526 -9.020595 -22.65822 0.850257 6.222466 1.4827721 -4.161271 10.725942 25.896725 1.0229423 16.773113 13.684761 20.878809 -10.356674 4.329786 -3.6659734 -8.498681 -13.06696 4.40615 -18.20391 9.055703 19.939137 2.099677 -0.67324823 6.33471 0.37344941 6.8245034 0.48207006 -0.17916118 5.1581736 -21.09035 10.889083 -3.1118894 2.2680414 -17.613317 9.947557 6.269295 5.827483 -12.296791 -12.1339 -1.1859685 11.140702 3.705219 -2.1875544 14.820225 10.384085 22.087744 -11.723338 -2.2263412 4.4129524 9.554897 1.8373253 -7.02553 -0.40929845 15.843181 -1.8471456 9.414134 8.959955 12.715915 11.8112135 -12.903397 -1.1418644 -8.913445 0.6583753 2.77072 -1.1241149 10.359514 26.763216 -20.622068 -0.015748873 -15.924726 -3.126647 16.007404 -0.23397163 -2.9773319 1.686599 17.446228 18.138323 26.182156 -0.41267407 -29.257734 -1.0851463 13.385758 -31.169897 31.035625 21.108135 0.137619 23.484896 19.680607 -5.27879 -18.592651 20.11485 27.265104 0.42622364 11.64631 1.701363 33.152554 13.652819 -4.9779053 -5.097029 4.204542 19.001682 32.606007 -30.424458 -7.620284 32.393867 -26.205225 3.7571712 16.826086 1.5767975 -25.311062 2.984062 -9.369084 7.118953 20.902805 26.194136 30.363997 -10.04237 -18.58145 3.96567 -23.804806 -15.275365 14.112906 -10.674684 28.82115 17.431181 -20.581429 3.8616555 9.702498 17.182262 9.303129 -6.682684 -0.09908666 -7.5012617 30.814007 12.267329 -7.146283 -14.451371 2.560479 0.60405976 -9.277644 -2.3383162 15.82964 3.3497725 -4.089464 -2.4772968 6.889493 5.7264123 15.1862135 20.366589 -0.5656565 -2.9415972 -8.529041 4.941886 2.1517637 1.356154 0.52267045 -0.7001587 -13.920606 -11.697654 12.92979 19.322952 3.4946625 -1.6867594 3.3193212 -2.3074312 12.645057 13.334596 -0.9520206 1.9656863 3.7288642 -2.6551592 -0.7039374 9.565885 -9.330336 6.142542 18.12089 -2.5051143 -4.6473455 -4.7722917 -12.12625 9.583402 -27.488644 -9.168161 -6.517058 -0.6846646 -3.5447605 2.891185 -2.3594284 13.798845 -9.469085 -9.357345 1.9423039 2.3725324 25.278387 -4.193948 -3.6008935 -2.6732545 6.977667 -2.6905267 1.03601 -8.5595255 14.532931 1.3733633 5.805641 -7.7383513 -5.6876774 3.7467413 16.964834 6.2748933 4.9744525 1.0722873 -1.7248808 6.3448577 8.111883 -23.621853 -9.521124 -7.5751166 0.06216152 -11.361388 -2.821103 -6.3848014 10.729689 -4.3491564 5.149397 -1.4366453 14.610699 -7.887971 -3.9355276 3.5437047 15.414651 1.1125451 21.361788 11.513485 -3.408499 -15.969414 5.4387207 0.43980253 -0.71358484 -8.480661 -11.168139 -1.7592418 18.722681 -5.641428 0.8140855 -7.878248 11.396593 -1.033963 22.005663 2.6999307 17.6751 -5.6377096 6.64466 -20.998177 0.9800878 8.57569 8.696217 11.068646	Heptadecanoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of heptadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a heptadecanoyl-CoA.
3037032	0.47583175 1.401954 1.4382584 -2.1675258 -0.9083965 -1.9102151 -0.48763692 1.3172075 -0.9033313 1.6168066 1.1406904 -1.7233691 -0.67247194 -0.5784491 -0.884658 -2.163467 0.20172192 -0.0972952 -1.9119574 0.80483633 -2.3496747 -2.1144521 -1.642513 -2.9174964 -0.57939893 1.6180284 1.0718346 1.950854 -0.9137919 -2.5544517 -1.1078275 -2.4348826 0.13725789 1.9692018 1.9032212 0.96155083 -0.6037495 3.254143 -0.35686937 2.8099084 -1.5538797 -1.4500057 0.76225615 -0.16977057 -2.3459153 1.1969889 -0.06782211 0.7794881 -0.5648776 1.584299 1.6952299 0.3154269 1.6672057 1.8209118 1.0440177 -0.4678691 1.0997019 -0.7348917 -0.45991293 -0.70159346 0.0010424256 -1.5134839 0.54668397 1.4569079 0.07388385 -0.09315355 0.8035279 -0.5512872 0.9657918 -0.9174118 0.90315235 1.0829047 -1.6485071 -0.14362627 -1.7484326 -1.0029776 -0.789078 1.0664145 -0.19202358 0.11431268 -0.9849805 -2.2412255 -0.82495683 0.32888335 0.79907376 0.096347146 -0.056073785 2.0243201 1.2385968 -0.3763743 -0.51192105 1.473866 0.39446613 0.32285976 -0.6138637 0.17656307 0.6107422 0.06456191 -0.006675303 0.40784562 1.1521032 0.21062727 -1.798093 -1.0527316 -2.1413424 0.600043 0.1029925 -0.04817456 0.97796637 1.3820176 -1.4125234 0.30183542 -1.8734615 -0.56987154 0.9381518 -0.5123563 0.59717095 0.22007585 0.5592399 2.0532157 2.7737758 0.091496415 -1.9613614 -0.50195265 -0.089377895 -2.1206524 1.923812 2.1042168 -0.20591506 0.93315274 2.1220148 -1.2685207 -1.7054242 0.89333016 1.8351499 0.68496686 0.93601114 -0.18538597 4.8370566 0.5708978 -1.5591501 0.43781692 0.20963624 2.236835 2.9353862 -3.1855755 -1.0868218 2.447285 -1.2530499 1.2795302 1.0533476 0.10900316 -2.463594 -0.1440369 -0.5188699 0.77865714 2.7187278 1.962907 3.3773787 -0.24384761 -3.9393737 0.60629404 -1.131372 -2.0616422 1.3059701 -1.6415514 2.2224865 1.6187464 -1.8158098 1.9060835 0.9168758 1.4742129 0.60665536 0.26435155 -0.36129594 -0.49402726 2.7994335 2.1207502 -1.1774375 -2.8178346 1.0927757 -0.3731232 -1.8025359 1.0031124 1.1248574 0.07673705 -0.61057574 0.90408856 0.45229134 1.6489174 2.1125975 3.2927966 -0.33053905 0.7766026 -1.6564461 1.0389851 1.1264768 1.5682479 0.48174357 -0.4350484 -2.3234832 -0.49756852 1.532877 3.0115087 -0.043611594 -1.2573007 0.4146921 0.568396 0.56460065 1.2719581 -0.57325 6.7956746e-05 0.044492826 -1.8446331 1.0392361 -0.9873252 -2.5140212 -1.0516844 1.7732136 -0.24498236 -0.37608314 1.0010982 -1.7346885 2.2214434 -3.4975712 -0.46858808 -0.13623977 1.2107264 -1.428268 0.08023305 -0.12478344 0.32651466 -1.6195042 -0.8655241 0.48429236 0.10381994 2.7680845 -0.3797124 -0.77046156 0.38634706 0.90509295 -0.4812833 -0.39075452 -0.8449574 1.8533795 -0.4389825 0.43826172 0.63822204 -1.0842228 0.64536047 2.734376 0.30303532 -0.587507 0.7087917 0.5115388 -0.7308755 2.1594958 -1.819143 -1.2557024 -1.586684 0.7867311 -2.3179092 0.29906005 -0.4706101 0.7386244 0.7327269 0.8149565 -0.7796531 2.042826 -1.2244183 -1.3378273 0.5458541 2.5189571 1.8391693 1.7496465 2.1255827 0.55551744 -1.1655349 -0.5245345 -0.7181157 -1.6485621 0.020400941 -0.47636628 -1.6646259 2.6050994 -0.6631867 0.3071318 -0.5041794 1.8799 0.7893216 3.3074565 0.72052485 1.9016614 -0.6563391 0.27809426 -2.5477633 0.23276357 0.1822194 2.555334 1.6293817	4-hydroxybutyrate is a 4-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-hydroxybutyric acid. It has a role as an anaesthesia adjuvant and an intravenous anaesthetic. It is a short-chain fatty acid anion, a hydroxy fatty acid anion and a 4-hydroxy monocarboxylic acid anion. It derives from a butyrate. It is a conjugate acid of a 4-hydroxybutyric acid.
192726	-0.95133024 1.1518162 0.24263798 -5.385766 -1.3944457 -5.8807635 -0.18123 3.48938 -1.9822016 1.1756678 2.7527144 -5.4007163 0.36282027 3.3222086 2.946534 -2.253504 2.816125 0.35145453 -7.3069153 4.685688 -3.9567919 -7.055061 -2.6826887 -5.6281576 1.8903829 1.3432412 1.2606503 3.9426923 -1.3210309 -2.4906316 -0.36069477 -2.264497 2.5979424 1.4817101 -0.2661875 3.9390545 0.4072311 2.5169823 1.175742 3.8006864 -3.5870006 -1.3838307 -1.0700067 -3.114886 1.388198 1.709152 4.6090665 -2.3888302 -2.2696652 4.7626047 5.4401875 2.010694 2.0103805 5.63875 0.7124574 2.6248765 -0.7282782 -1.1177318 -1.2243907 -0.849785 -0.25263643 -3.2651618 -0.6615345 0.52776814 -2.7137797 2.7822337 2.0678844 0.23624037 -1.2114152 4.43858 3.430946 -0.4584327 -4.202745 -1.528481 -4.065904 -3.6870992 -2.6110353 1.4723645 5.0009017 4.2548656 -2.523299 -2.7604907 -1.2551804 -0.35856044 3.5777755 -1.5983613 0.3338632 1.5407101 3.7798326 0.5458871 -1.312842 -1.0071532 -1.2005475 2.0371864 0.013694778 2.5436385 2.403273 0.08265534 -4.5927386 0.76631045 3.9720368 -3.8670895 -5.842663 -3.3711884 0.0812294 -1.631384 -1.1284678 -0.21912459 1.0759823 0.6931368 -1.1996223 -1.109528 -3.3518105 1.1383939 2.4792087 -1.8397226 3.278077 1.6175536 1.3382463 4.502237 2.3770845 -1.6168821 -3.8557 -1.0063759 2.5126767 -2.66193 3.6124768 3.9318492 -2.403132 0.07533397 4.8587775 0.9198558 -7.499349 3.399568 6.957139 3.934239 -0.99147475 -3.249798 7.324729 2.6582885 -2.695519 -0.7720276 -2.4376152 3.0207338 7.374284 -8.655607 -0.8427452 2.0883799 -2.6732156 1.5830393 3.3953788 -2.0776274 -8.025064 0.4269963 -1.2887437 1.4473541 7.906023 1.4381114 -0.6938398 -2.0878386 -3.533127 1.2243248 -1.8070679 -3.079725 4.0412097 -5.3088307 8.758164 2.955793 -1.3440855 -1.1412096 -0.07733123 1.7744294 5.9439507 -2.3331864 0.6379457 -0.70163035 5.723985 2.038063 -4.6144257 -1.0230865 4.8962245 -1.7192196 -4.881203 -0.56845605 2.949982 -1.2414347 -4.2307215 4.861944 0.0032047257 0.7188227 4.14263 1.0813601 1.6320043 -0.6475033 -5.026567 -1.0842807 1.2929671 -0.13763806 0.096263364 -1.7851638 -2.9964004 -6.753286 1.9339263 2.1842408 -2.9693387 -2.375101 0.5832212 0.61955935 2.3426733 2.9204922 -0.091259 4.615166 2.0351758 2.7198334 4.6106434 -1.2709787 -4.999764 1.4271213 1.729624 -0.59865236 1.9421884 0.49344745 -5.194128 3.2614667 -5.630185 -0.3166911 4.178008 0.14060162 0.23843975 -2.2175577 2.3585618 5.7959156 -1.4288112 -2.0747466 0.0025310293 0.096395686 -0.45399654 -0.44543958 -1.5312496 -0.061815172 1.3764634 -1.8341026 -3.0841892 -0.5735046 3.7401164 -2.565938 1.4280643 0.17756985 -3.393654 0.9217839 1.8810728 5.0723915 1.7633451 1.1632223 -4.9258184 -1.6590014 3.0771139 -4.875105 4.791516 -3.1161509 -1.1805539 -6.039883 1.3327587 -0.37727696 -2.9502037 1.0558751 3.1905913 1.5053463 2.434998 0.2154809 2.2886367 0.61518645 1.3930093 6.6011353 6.1012673 -2.77642 -0.03288026 1.1759926 -1.3197163 0.0073451996 -5.39228 -1.8308631 -4.202639 1.3990715 4.713421 -2.936182 3.4606147 1.7323204 3.5236702 -0.18653971 5.05132 -2.1954167 3.2628744 -2.634415 0.43013465 -3.661477 1.9652935 0.33571598 5.1830645 2.933294	(3,5-diiodo-4-hydroxyphenyl)pyruvic acid is a derivative of pyruvic acid carrying a 3,5-diiodo-4-hydroxyphenyl group at the 3-position. It derives from a pyruvic acid. It is a conjugate acid of a (3,5-diiodo-4-oxidophenyl)pyruvate(2-).
31070	1.5623469 5.2551727 -0.9808796 -3.6664941 1.2020655 -2.8711998 -3.5000057 1.7026846 -2.4842954 1.667184 7.55228 -7.3696365 2.4987948 8.027535 2.173362 -1.9691455 1.4557198 -1.9822925 -9.4848585 5.290595 -5.2423315 -2.9341047 -1.9741839 -4.835614 -3.4749296 0.40249452 -0.76814 7.43614 -3.6065304 -5.7030487 0.8089411 -0.32488602 -0.19835727 6.527857 4.168747 4.055535 -0.864308 3.6897132 0.03835471 0.10920935 -0.4279688 2.2822027 -1.0552636 -4.015126 -3.092774 -2.304821 6.298096 -2.9778607 1.4630276 3.059286 6.4073844 -1.6599193 1.7364488 3.2703493 2.2655246 -2.2069829 0.67051125 -3.102986 -4.0425234 -1.895933 -2.2634366 -3.2698197 2.103006 6.2531867 -1.9670143 1.231219 0.22467273 1.3770201 -0.7072163 1.5255555 -0.441497 2.2887273 -5.0579553 0.729508 -1.9345585 0.6459474 -5.869918 3.0614257 3.7695558 4.8903527 -0.75473607 0.29618087 0.031432167 2.0859478 -1.2102793 -1.8111259 0.9660815 -0.11370361 7.34235 -2.7356262 -3.986632 -1.2306973 0.8747402 1.8918928 0.21971324 2.7107337 3.0924342 0.494659 0.2650422 1.9963129 0.0670995 -1.3350236 -2.6419752 0.8454971 -0.6273028 -0.41905305 0.7578756 -4.1587443 -0.38701844 5.83567 -3.8668237 -4.175117 -5.659979 -1.4882157 1.8660445 -1.2099787 1.6578063 1.5305644 1.6046159 2.9556806 2.7556362 0.5536212 -4.2945075 -1.0074815 4.774377 -7.0999703 8.769943 4.0450196 -0.043602757 3.4824662 5.8262167 -0.14363573 -6.9576173 4.1411858 3.6019483 1.2429368 -0.07195296 0.48000854 4.8070226 4.8196707 -2.3031073 -0.5761151 -3.3846478 1.8975627 7.576378 -6.9192653 -1.2193574 4.684483 -5.3602242 2.1777635 2.9924881 -1.300748 -9.588802 2.2852538 -0.88949996 -0.71171725 1.0690958 4.2227297 3.017 -5.7075796 -3.3071382 -0.13800016 -6.0678086 -3.0867484 3.6964326 -2.650211 6.6654754 6.0995955 -3.977396 -0.9647274 0.6480613 3.2774634 3.1240692 0.33218545 -0.05841612 -4.0274196 7.1731215 3.5660331 -3.0831301 -2.7290628 3.4725032 1.3690791 -1.8185079 -0.40657124 3.7061203 0.9129265 -3.8310292 1.553143 -0.5447762 1.7272224 4.2137213 2.1804848 -0.013910107 -4.1395555 -1.1444532 -2.0276265 -0.6113789 -1.460321 0.18689044 -0.7581134 -1.2860868 -4.0976796 1.7191048 3.5351653 -0.8300531 1.6591474 -0.5539385 -1.1269295 4.4195304 2.8236609 -2.512055 1.8129325 0.42641348 2.3937404 0.7500783 4.0799336 -2.394282 4.735494 2.1594973 -0.7086305 -0.57315546 -4.4609528 -4.49774 -0.7502908 -7.373245 0.09098427 3.237031 -2.1606848 -0.050646804 -1.3002326 3.5021503 7.8385024 -1.3117023 -4.6382704 -0.09602519 1.1048195 0.91126484 -0.25351554 0.9072506 0.13413903 1.3270311 -0.43465298 2.8430934 -1.7418098 0.0644655 -1.7416259 3.0402644 -1.2339787 -2.3623798 1.354306 -0.0054924637 3.1809006 4.515741 -1.8282094 -2.4384851 -0.05534388 1.5299075 -3.0082812 0.35670948 -2.422261 1.1395103 -0.02766151 -6.050129 0.30766106 -0.53631306 1.2375491 1.3434298 0.387275 2.0257678 2.3251839 2.0769913 -2.8406308 3.0170412 2.4466734 7.905396 -3.8111744 3.5952442 1.176972 2.1450198 -1.7589031 -3.6999419 -5.845768 -5.937015 5.803422 4.436925 -0.6392821 2.912625 -1.0630699 3.052871 -0.5121384 4.1278157 1.9723784 4.654686 -5.4472713 0.9506858 -4.4460244 -2.937723 3.35021 -0.91709566 2.26874	Fenamiphos is a phosphoramidate ester, an organophosphate insecticide and an organophosphate nematicide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an acaricide. It derives from a 4-(methylsulfanyl)-m-cresol.
6995277	-0.08494022 1.4527187 1.2715851 -2.412974 -2.7058682 -4.173085 -0.53595984 0.34180218 -1.1869054 0.49421442 2.9639747 -2.9242234 -0.1516262 -0.8426229 -1.3165398 -1.1580013 -2.7832446 -0.394178 -2.5312521 0.8360162 -4.342387 -3.0869775 -2.3023808 -2.4171934 -1.49146 1.5658033 1.0855229 1.1808062 -0.19891466 -1.964585 0.26402783 -3.6157565 -0.7175765 1.9615568 2.5667474 1.526319 -0.64111406 0.96686894 -0.033457864 3.5018687 -1.5342057 -2.1763828 -1.1648006 -0.478084 -1.478926 1.0543239 0.8665613 0.67550844 -1.5967647 1.9810843 4.2203026 0.14276765 0.9870423 1.6261437 1.4833598 0.1253629 2.3665104 0.45225495 -1.2055998 -0.5434663 0.008937389 -1.8100861 1.2238654 1.850269 -1.5055169 0.9514992 2.317546 0.50481534 0.032648228 -0.3136971 0.42018726 2.6982737 -2.1151638 -1.7813965 -1.9376106 -0.22950575 -2.2257588 -0.2301242 -0.32179636 2.7845283 -1.6504602 -1.5688814 -0.57207084 1.6089338 1.2322348 -2.5708227 0.69041616 2.04964 0.8846272 1.5814188 -0.8372016 -0.7712608 -1.0043986 0.46133184 -1.9032923 2.486942 0.123478055 0.68962014 -1.92632 -0.36444646 1.4847524 -0.48088798 -1.5595769 -1.5302765 -0.021523349 -1.6599028 -1.3885784 0.10020125 -0.65653217 0.49669415 -0.58112454 -3.0991535 -1.64327 0.6798733 2.3954024 -0.27449027 0.31017378 0.72814566 2.071271 0.90467113 1.6656907 -0.22031221 -2.195009 -0.2437711 0.2215078 -2.1044648 3.1673238 3.604181 -0.5757002 -0.94490707 2.5513449 0.31953153 -2.455792 0.4690239 1.7165108 0.0027175285 0.27487332 -0.4727015 4.1327763 -0.85551 -0.56685734 -0.8320827 0.31872526 2.95696 2.7974155 -2.7906408 0.86685395 1.2733849 0.14384103 -0.045603827 -0.6290529 0.8066139 -4.054209 -0.044742554 1.7102481 -0.3100141 2.2989404 1.0416776 0.9825251 -0.57321006 -1.9399583 1.2373556 0.107167855 -2.560172 0.57112813 -2.774112 2.616878 0.8786925 -1.8099288 1.2326986 -0.9548283 2.8460047 0.27432117 -0.4772364 -0.40949816 -0.94191295 2.923515 2.6119475 -1.0921558 -4.2727327 1.7968699 0.2699127 -2.105682 0.9348234 0.9566341 -0.712218 -1.5490189 1.0321113 1.7182171 2.442038 2.1478932 3.6884143 0.16823708 -1.3945515 -1.6481143 0.4117164 1.1697055 1.0160651 0.5945022 -0.21699873 -1.3653238 1.2586758 0.99190205 1.8137273 -0.04269155 -0.3339114 1.7677299 0.2845233 1.4688921 1.2255676 0.9970647 -1.1155684 -0.7715016 0.9241698 0.6593965 1.1967299 -1.9620905 -0.09543772 1.0429244 0.35670906 0.3486259 0.44277465 -0.54760915 0.7460473 -3.2322083 -0.77084816 -0.7666489 0.27066457 -2.5881815 2.3793848 -0.26992863 2.4779365 -1.6748794 -0.43524557 3.1576674 -1.5082614 1.1293979 -0.6255331 -0.2700937 0.30181634 0.7475343 0.7334028 -0.34228763 -0.79223466 1.7426337 -1.3964312 -1.8130453 0.9540804 -2.6255007 0.60131824 2.625954 1.1344703 -0.10036607 2.46949 -0.3871172 -0.08006272 1.4053376 -2.1646276 1.4818097 0.6007675 0.9938488 -0.97311026 0.3220364 0.06915019 0.28292787 1.6433444 1.7657329 0.5548912 3.5185814 -1.0232964 0.09544128 -0.14581019 0.28347844 1.4821208 3.5446403 -0.15579833 1.7513491 -0.0960532 -1.9958036 -1.2638274 -0.88331586 0.15049508 -1.7443135 0.7750051 3.1340246 -0.19197904 -1.3738847 0.99847656 1.6550003 -0.065178834 4.5435605 0.49402976 2.0329094 -3.7376418 -1.4935181 -3.2125266 -2.1618712 -0.22230998 2.544507 0.47873104	D-threonine zwitterion is a D-alpha-amino acid zwitterion that is D-threonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-threonine.
24866733	0.7042612 10.654673 -3.9164143 -3.128091 0.9809735 -7.715019 -11.944795 3.4401112 -4.261496 2.2087443 6.9262896 -8.548962 -1.7977514 12.141563 1.9495492 -1.669163 4.617844 -0.049568437 -13.1236315 8.549851 -10.1887865 -5.6087055 -5.5897937 -7.1353946 -2.9758825 4.800311 2.2008128 10.990095 -0.34988543 -3.034272 4.0887475 -3.4798002 3.4008477 7.2744837 2.8978994 2.354944 6.081485 4.917097 -5.073242 -3.221683 -8.24907 2.0110643 4.0153375 -6.287569 -1.5863589 -7.533965 6.6131063 -5.439848 -0.8790676 7.3332963 6.2622013 1.1909672 3.9188664 2.1968207 -2.5467224 3.4278328 0.5942234 -0.5468086 -2.7554376 -2.354789 0.66869664 -2.2503026 -0.49622273 4.2349424 1.6335037 -1.6373532 4.4075313 1.266118 0.56059337 1.7208356 0.45697004 4.5725226 0.48841727 0.06974694 -0.10344574 -3.5767124 -2.4217 11.391094 11.121726 7.687585 0.15894699 -4.300345 0.12784624 1.2252893 4.6882434 -8.741031 2.632415 -2.5200086 18.267738 -5.4102306 -2.3666613 -9.413185 -2.833425 -0.97155327 0.76349825 4.7219653 -1.0008994 -0.5225924 -6.9637966 3.2099195 2.9361703 -9.218212 -8.651026 -3.4229178 4.9799304 5.095263 -3.4091988 -0.9137949 -0.8124708 4.2297463 -5.8768353 -2.7079945 0.6013737 -1.3197981 10.4971285 -7.373341 -1.7099154 1.2736543 2.707807 8.328304 4.082599 0.20490071 -8.946059 -0.97025555 7.814055 -9.799789 9.262388 9.108451 -4.8289466 6.038545 8.20526 0.35333762 -11.943943 2.1947234 14.02749 3.5207152 -0.41054177 -1.173326 5.292648 6.067915 -4.374157 -0.64072204 3.2916865 8.01325 7.0382843 -12.058756 -4.2782493 4.3811426 -8.475331 2.9919796 4.525903 -4.7689786 -11.6677885 4.914326 -3.1778107 -1.2265905 11.313498 3.936306 0.99043536 -8.254159 -3.5416892 -2.3419569 -4.8882523 -6.523738 4.3594494 -3.5089064 12.105989 0.6467465 -0.70818156 -3.4648695 -4.748768 -0.5257453 9.332935 -4.491472 1.5306618 -2.7088282 4.4604597 3.9226923 -6.714487 1.5178692 6.048399 0.81716096 -8.733651 -1.345444 8.976202 0.68006754 -3.004847 0.4584597 3.4020772 5.2114034 7.5188727 0.9623007 -0.025218964 -1.9768972 -4.605356 -0.6228059 5.475226 -0.48638368 0.6491244 2.1373 6.189337 -5.664159 3.954729 4.960271 2.8085117 1.1801081 -3.4894562 -3.8370323 3.7440531 3.5237305 0.82780933 5.588782 1.6986946 -2.1339724 6.286408 4.2255282 -1.9153059 0.48011506 -4.4905214 -2.2248185 7.6447425 -10.100663 -8.151005 -0.7244073 -7.967524 -4.0561914 2.5638096 -0.78750086 0.4747465 0.93352693 1.9021335 7.862789 5.4892297 -3.893095 1.7405372 0.20464586 1.0150447 6.332841 -0.39230257 -4.876678 -1.172842 -8.472067 -7.395332 2.9237533 3.4346864 -2.3996193 3.5567124 2.1427815 -6.262172 -0.052707702 6.4990387 10.539295 6.6838045 4.6445136 -6.31388 -1.861155e-05 7.924557 -7.413954 0.12104199 -5.692543 -3.5730414 -2.330168 -3.0995345 3.273056 -10.533404 -2.7625084 1.5238072 -2.0620608 4.1224756 2.3321187 3.4129665 -1.7603436 -2.7282434 6.1704884 14.677523 -2.186227 2.0576007 2.3803136 -0.49606773 -0.942945 -12.081484 -5.202475 -3.8037457 8.415777 8.234831 -5.9409695 -5.869665 -0.46324152 9.457738 1.0444171 1.0603627 -1.8784207 14.1095295 -4.9363537 1.323472 -13.262652 1.9795245 -2.8343084 2.5284274 9.069527	(S,R,R,R)-nebivolol hydrochloride is a hydrochloride obtained by reaction of (S,R,R,R)-nebivolol with one equivalent of hydrochloric acid. It contains a (S,R,R,R)-nebivolol(1+). It is an enantiomer of a (R,S,S,S)-nebivolol hydrochloride.
14010979	1.7255926 6.2133946 0.80707115 -0.78573835 -0.9139214 -8.419536 0.334849 1.6252718 5.190957 3.2343214 3.1103115 -2.9543052 -2.7472427 4.506885 1.0790484 0.51591814 4.614034 -1.6447248 -11.551443 5.493333 -2.710958 -8.395127 -7.2976537 -0.7597353 -6.1936536 1.3079381 0.097518235 4.5184274 0.49193722 -2.7221177 1.1272042 -0.33624166 2.1785247 4.264469 7.858242 0.13282552 -0.40363204 5.100141 -1.4162248 -2.18047 -6.3553886 2.661156 0.8112651 -2.1164367 -3.071342 0.4229803 1.451317 1.028976 -2.0976307 4.6211953 4.3316503 -2.6403463 3.2687035 0.73621184 5.276768 2.0541966 -2.8211043 4.340346 -2.8969944 -2.0248537 3.5148478 -4.285106 1.6785896 8.257376 -1.9285939 -1.0302131 1.4477366 1.7981014 1.6017108 -2.8443608 -1.5563499 2.2559268 -5.811611 2.8112552 2.7571616 -0.14217757 -5.567553 6.4555426 0.44448546 2.2231393 -1.9932929 -3.041748 -1.2787867 1.4271799 -1.3546298 -2.408554 5.7060766 0.5532141 5.878881 -2.3238208 0.6090205 -0.8714178 0.007061675 -0.5517298 -2.6380527 1.1220558 4.939623 0.21288589 0.5902358 -1.1334959 4.758586 0.58631796 -7.0446725 -1.2078146 4.1813297 1.1373231 0.25780427 -0.82031465 0.7447206 4.474776 -3.9324064 0.6458361 2.631401 -0.4935852 8.851168 -3.4130015 -2.0992808 0.3455118 4.4212403 3.3895423 3.3494887 1.6033233 -8.79354 -0.5805364 2.6503277 -7.6173944 5.5225873 5.285341 -4.038807 5.2145004 -0.40598416 2.9291413 -6.726553 5.1406612 11.376691 1.6348068 5.2922606 -0.61697376 7.9018564 5.5021887 -0.6932157 1.0645543 0.40244776 1.2496672 6.4314327 -5.1523285 -4.174192 7.0839148 -5.3803873 1.2036515 3.8645253 2.4143882 -6.5859838 0.8774867 -0.21460736 4.198047 8.569298 5.375556 7.474624 -3.3101616 -5.9846387 -0.07596271 -5.457541 -1.2371768 -0.094649434 -2.1189096 13.380344 2.4389498 -5.8269644 -1.3987199 4.0397263 5.9961886 4.1659703 -2.0239642 -2.6617134 -0.2475365 6.314594 3.2078397 -0.45319557 1.2764655 -5.0130925 -0.4597181 -6.3471465 0.34752378 2.9514613 0.29771852 2.9377468 -2.7501338 0.57917106 -1.463302 3.972411 4.1054864 1.5892706 -0.4353354 1.0590849 3.849575 3.778128 -0.1299597 -1.0633677 0.30223605 -1.137819 0.07868007 4.023556 5.4169264 4.1346273 0.9320321 0.7377785 0.8263322 2.3578403 5.1934896 1.9133441 -0.9463889 -3.425989 -2.8799357 -0.99329084 2.497544 -0.4508416 2.1880388 4.4678907 -0.5851978 -1.4951903 -3.473037 -0.9354001 4.4204183 -1.3432117 -5.3373427 -4.085302 1.6228232 1.6434728 -0.0011390746 1.4245625 1.1445373 0.095205955 3.1553555 -2.5950081 -0.6472603 3.7897043 -0.18637073 -5.1561804 -3.481279 -1.381458 -0.5174089 -2.7741818 0.694791 4.393649 -0.73654675 -2.2953498 -1.4346133 -0.090477 -2.2844226 2.2157915 0.35696775 -2.1215432 3.2263017 1.5758901 3.293095 -0.7286912 -6.026408 -1.79814 2.9356077 -4.092073 -1.7550178 0.69570637 0.74139255 1.777546 -2.7923608 3.1909204 -1.2375718 2.4147196 -2.1591854 1.1895161 0.86383975 0.16011547 -1.7828857 7.5945992 6.368813 -0.7379976 -3.7422066 -0.032901347 2.0472357 1.0624926 -4.075629 -2.2313561 0.7752826 2.2672555 -5.7665987 -2.5790095 -2.6018934 4.468546 1.5451603 1.8122902 -5.0381308 8.769534 -0.9934933 -0.26120192 -6.7136 -1.3445947 -0.49681365 5.331437 3.8405435	D-tagatopyranose 1-phosphate is a ketohexose monophosphate that is D-tagatopyranose in which the phosphono substituent is located at position 1. It derives from a D-tagatopyranose. It is a conjugate acid of a D-tagatopyranose 1-phosphate(2-).
91853032	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	Alpha-D-Manp-(1->3)-alpha-D-GlcpNAc is an amino disaccharide comprising a beta-D-mannosyl residue linked (1->3) to an N-acetyl-D-glucosamine residue at the reducing end. It is an amino disaccharide, a glucosamine oligosaccharide, a glycosylglucose derivative and a member of acetamides. It derives from a N-acetyl-alpha-D-glucosamine and an alpha-D-mannose.
255270	-3.5446255 5.4679236 -2.3748457 -4.400605 -0.36337528 -9.407507 -8.310406 2.3455527 -3.1310802 1.97704 9.781161 -10.607404 1.6231836 14.5961685 7.387487 -3.2648551 4.1880054 0.59701824 -13.634916 5.7621627 -3.3754294 -6.003021 -0.028459653 -7.722049 -0.31119046 -2.3438606 -3.1315918 12.952103 -3.8571584 -6.3794446 1.0589148 -0.78937155 4.0777526 5.0410066 0.4422496 6.5644045 0.28128123 3.249431 0.8072177 -2.7869356 -1.6101512 7.8791656 3.1832423 -10.8381195 1.1399157 -7.718603 10.161033 -6.319366 2.2621474 5.2070484 10.3401785 -2.4872587 5.3583293 5.071992 -1.8163445 1.8244705 -5.8987985 -6.9448943 -6.0891037 -1.1826279 -2.1298292 -1.055317 -5.694848 4.492637 -1.3112746 0.85530186 1.876009 -0.3871644 -1.8559341 5.8192997 0.8518057 1.4812874 -2.9037004 2.9448836 -1.9005537 -3.3341608 -9.641574 12.263711 9.327397 10.260219 1.9059865 -5.1542773 0.77165365 0.2748782 0.26397464 -2.914417 0.3792912 -6.119559 13.920247 -4.7905746 -2.997361 -9.851033 0.08735642 0.1946671 3.690296 2.2869444 3.63837 1.0389285 -5.8774147 -0.93280506 -2.7618773 -9.748062 -8.0229 -3.3312135 5.181613 5.509653 -1.2070128 -12.201892 2.1550894 5.657794 -5.8231 -4.9232583 -7.360558 -4.2700176 10.110882 -4.067617 5.144148 0.7484273 2.5991168 7.75685 2.3172622 -0.55806196 -3.4221199 -0.3391487 11.954894 -12.324218 8.640455 7.923471 -2.5181873 3.6312346 6.1786256 1.4143336 -10.936874 2.1103904 10.480163 7.932856 -4.046038 -2.767131 3.8820806 9.292867 -4.762579 -0.36318833 -4.025906 3.7588573 13.4856205 -12.454148 -3.165864 0.32020402 -8.01288 1.9157323 10.535796 -7.1080236 -17.810982 3.6917913 -1.6212847 0.97140044 4.6925316 0.6857923 3.0429702 -11.570464 -3.5380607 0.74026465 -3.177907 -5.1419754 8.953288 -2.617645 14.385435 8.666189 -7.3205 -4.8270516 2.9245062 4.257828 6.8982687 -0.5265733 2.418852 -6.3021545 5.532404 2.275766 -7.748487 0.9335559 7.4635544 0.687846 -10.72545 -4.381984 4.0536814 -0.51507515 -13.334622 6.3106494 -2.2176342 0.8280406 8.1313925 -2.9797666 1.3359646 -2.7897484 -4.7639675 -5.496427 6.8536944 -1.5482154 -0.8053038 -0.22296008 2.0260777 -11.371076 1.8090043 4.499313 1.6237493 2.6303434 -0.74993944 -1.3873868 9.055731 3.9770536 -4.2055445 9.279832 1.9613565 -1.017937 7.1805778 3.4818923 -3.0731115 6.059375 0.3400132 -3.0328555 5.4839015 -12.866678 -10.528837 -4.158405 -8.626782 0.2471689 11.41545 -2.9396741 3.471484 -3.5232186 4.972479 15.018599 3.2274623 -7.6743264 -3.044195 0.7243004 -2.960493 -0.59378296 -1.5819166 -4.095339 -0.41297176 -4.752576 -5.128574 0.77634037 -2.7728307 -5.677681 6.8686566 0.12740263 -6.374448 0.7455907 -0.42319468 7.581326 6.501765 -2.0463572 -5.472007 0.72907877 4.4814453 -4.6696677 1.3919437 -9.118276 -3.1828327 -5.67568 -8.863873 5.386526 -10.255123 -0.6259054 -3.948223 2.1039407 0.43810236 4.2610726 3.898982 -5.7128196 0.63771677 14.404743 14.817454 -6.464706 5.035176 8.460214 2.2317839 -1.401262 -14.672509 -11.265238 -8.490787 11.418707 5.051705 -4.5155597 5.1874604 -0.86199224 10.138834 1.1928412 3.2802515 3.683377 12.73841 -3.7064383 2.7888598 -8.349789 1.7965966 -0.1542241 1.8754345 9.630746	2,2-dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2 and a 4-methoxyphenyl group at positions 3 and 4 respectively. It is an acetate ester, a member of chromenes and a monomethoxybenzene.
23675709	-1.9010018 1.6159761 0.017338336 -1.9119594 -1.1575958 -4.8065777 -2.2463906 0.71546483 -0.7433544 1.2507496 4.698884 -3.4678175 0.6361022 4.420986 3.143992 -0.81978 1.4012264 0.44874778 -5.4485073 3.3029966 -2.2594697 -2.7007058 0.6389402 -3.7726536 0.31010032 -0.46654058 -0.6160735 4.3580537 -0.96564066 -2.413361 -0.21665716 -2.5522637 2.1984644 2.7107804 0.55989957 2.7620425 0.758557 1.3130245 0.6766719 1.2006942 -1.7700249 1.8092357 -0.173516 -2.9642942 1.2279528 -1.7365274 4.019621 -2.6766658 -0.55293703 2.406532 5.2350655 -0.7651872 2.266608 2.7411027 0.61644423 0.59228516 -2.3967469 -2.6270187 -2.3607368 -0.12227139 -0.7261735 -1.1983073 -1.7423264 0.65492916 -0.596784 -0.46038312 0.97337043 -0.06618894 -0.37709498 1.7338594 1.7612966 0.29598674 -1.5502883 0.30877998 -2.6919944 -1.8934749 -4.226909 2.9452996 3.1038465 3.5225646 -0.0039059967 -3.7581491 -0.70814174 -0.66784173 0.403773 -1.6547592 -1.6891737 -0.48091856 3.8237646 -0.014840711 -1.5297697 -2.558704 -0.202888 1.2092218 1.0216851 1.6002684 2.0340796 -0.24336667 -2.679025 -1.1231886 0.44628584 -3.9309936 -3.533853 -1.9324341 1.0144956 0.42023963 -0.83231765 -3.8606365 1.0401534 0.7286141 -1.7712535 -1.644773 -2.3030267 -0.67801213 4.261999 -1.0653374 2.2363162 -0.67922276 0.67792684 1.9924135 2.7261753 -1.6148875 -2.1581163 -1.0966678 3.4726815 -3.5961423 3.4447348 3.069483 -1.5838729 0.92126983 1.7354507 1.2800922 -5.054954 0.5092816 3.9178991 2.9327607 -0.42187637 -1.925766 2.735772 2.9358659 -1.9233068 -1.0172203 -1.2011434 1.6217227 5.388612 -3.8802047 -0.7201054 0.8536611 -1.5777408 1.2640152 3.499343 -1.6358193 -6.877355 0.7817703 -0.39148235 1.5791395 3.6592171 -0.80623186 0.38395527 -3.1121793 -2.5914629 0.03856177 -0.7664747 -1.3294811 4.103096 -3.5856178 5.822846 2.8601964 -3.0140781 -1.2742788 1.0281223 0.09304091 2.8561888 -0.15905586 2.0386736 -1.0902222 2.2758179 2.143438 -1.5196977 -0.17204839 3.6106565 -0.42980713 -4.0550623 -1.0921519 1.0282373 -1.849077 -4.2628098 2.0157812 0.13602287 1.450684 3.0494785 -0.29082093 0.84612495 0.098846555 -4.1653466 0.008012474 2.8753428 -1.2818463 -0.34164 -1.3528862 -0.53432345 -3.6746793 1.5117217 3.331965 -0.36963484 -0.14048156 0.76773864 -0.2718413 3.389675 2.6456678 -1.7747464 2.7131186 0.24539213 -0.35031223 3.2046142 -0.066912234 -2.109148 1.7554909 0.80681145 -1.0025934 2.6946566 -3.5825825 -3.6775148 0.2649439 -4.0242476 -1.0947651 3.4973807 -0.6627782 -0.18464577 -2.16921 1.6612236 5.2558193 -0.47809872 -1.2815406 -0.7989744 0.12506038 -1.1600301 -0.3579797 -0.09142403 -0.8831011 1.194144 -2.061149 -2.1883736 -0.29158163 0.6333363 -1.6427381 2.208124 1.117628 -1.8792347 1.0238086 1.3107464 3.521115 2.261101 0.6233547 -2.3896418 -0.027455539 0.6981973 -2.7005544 1.2465278 -2.5518064 -0.42040122 -2.2401514 -2.060938 1.4973505 -3.3546293 -0.16442269 -1.4616339 1.4101788 1.0288818 1.8816338 1.6410222 -1.1545546 2.0909314 6.1147327 4.78149 -2.1221833 3.4043012 2.6108384 0.47276628 0.08237825 -4.2001567 -3.3044581 -3.5025527 2.436529 3.5724351 -2.345483 2.5774913 -0.43225485 2.263948 -0.22222763 2.9805665 1.0841805 3.9855587 -2.1427586 0.86216277 -2.5019212 -0.071286865 -0.93147457 2.8494172 2.9470627	Sodium vanillate is an organic sodium salt resulting from the replacement of the proton from the carboxy group of vanillic acid by a sodium ion. It contains a vanillate.
11966156	4.7677436 20.315273 3.2768512 -5.645123 7.1606736 -26.00204 -2.8548012 14.899822 6.4402685 13.051222 13.652266 -14.047892 -1.5650291 7.683276 5.3317003 -8.314732 8.195273 -2.2991037 -33.69123 14.896582 -18.68029 -18.119799 -19.515 -15.076977 -15.646942 6.375204 4.4653544 16.913359 -6.515939 -14.541847 -0.51841027 0.10749495 4.09621 16.127773 18.460505 7.0834293 3.2158296 17.992231 1.791544 3.5105839 -13.4482355 2.8765812 -5.4274263 -7.885539 -19.580042 -0.19875509 6.993953 0.4906581 -2.5884767 10.325512 19.30331 -0.5551262 11.213024 11.128868 17.917818 -3.8558404 2.7769253 -1.0686644 -8.619245 -13.69763 5.0938883 -10.793415 11.70678 14.443641 -7.5610332 -0.15249404 6.7361655 2.9838278 4.655548 5.0817976 1.8733886 8.921621 -21.813713 8.051633 -0.75071996 2.1313508 -18.647898 8.486045 5.7018704 8.167701 -8.061794 -10.628259 -2.9154162 9.489329 3.1490545 -2.7180696 11.348408 6.894875 14.376561 -9.387239 -5.786734 -2.2993078 6.4060936 5.167607 -6.7690845 -0.6967858 14.505842 -3.759293 4.6168756 2.1180232 10.429497 8.0933895 -12.142814 -2.1686559 -0.082121685 -4.0413 1.5528004 -0.4938041 6.8227153 21.451561 -16.95747 -5.0131574 -11.734066 -2.147246 14.686792 -3.051994 -1.2655702 2.0928593 12.01483 13.013405 15.772367 -2.1446586 -25.021772 -0.72158974 10.411839 -20.359915 28.964512 14.612788 -3.7893045 20.063158 12.950433 1.6674228 -18.213278 20.597334 26.988049 0.6940004 6.728209 0.5903988 27.60889 17.095972 -0.63569593 -6.7696033 4.3382206 16.64635 27.440968 -21.751558 -7.24016 25.974627 -23.971882 3.9535122 16.663097 0.69585556 -22.92377 3.4985716 -7.241152 5.764021 20.928545 20.070368 23.575996 -12.877943 -14.614788 0.36293417 -21.580072 -9.830417 7.781049 -12.362287 31.61665 11.560957 -16.041433 -3.2143567 5.3328524 11.291518 13.925056 -6.4935803 2.3787856 -6.8726616 24.125969 10.096319 -1.5547949 -3.87635 2.2987971 -3.6850262 -7.388037 -2.0068076 15.324152 1.571504 -2.6351256 -4.7424774 2.9860072 -2.1566825 17.751675 10.942056 4.578504 -5.303066 -6.3537707 8.077061 4.051546 -3.0864525 -2.6162872 -2.5165792 -9.229916 -11.138738 11.6935425 16.23004 2.015142 3.4530365 3.2572215 -2.8010566 12.055512 13.953713 5.376752 4.9646926 -0.18474144 3.8374953 2.5547354 13.138476 -6.256394 8.077846 12.438831 -0.4263195 -2.9264307 -8.771976 -8.821334 8.688673 -15.72095 -9.8080845 -6.152115 1.6298268 0.75544083 -2.1542535 -0.3256625 12.448054 -8.433877 -4.9493656 -1.0784388 3.2240841 18.162191 -4.4121585 -3.582567 -5.624491 6.9366517 1.5725657 -2.8993971 -4.4960113 11.3644085 -4.1096935 1.5810155 -8.325689 -3.4927688 -2.1444037 15.253109 7.9746985 3.8914235 1.285475 -2.5987217 9.810588 4.4878197 -20.605614 -4.29263 -3.6444278 -3.3323817 -10.660808 -4.089397 -2.175809 6.2485 -3.7528098 9.043678 4.667779 8.728112 -6.8753095 -0.9849516 7.1198454 13.768887 -1.5502739 21.970255 4.9690804 -3.8787112 -13.295711 -1.3356549 2.3398557 1.6884784 -6.6776032 -7.1079965 -0.015750006 11.472035 -11.22407 0.52103245 -6.2337174 8.576589 -7.5630436 15.120148 -5.908957 14.408822 -5.979314 2.1371105 -17.842926 -1.7303778 8.435184 7.159852 8.443833	Malonamoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonamic acid. It derives from a malonamic acid.
40490622	3.8192894 9.694072 2.9019804 -7.2119646 -1.9434974 -6.502907 -6.7816052 2.332605 -9.1011305 7.5688047 12.963055 -6.627351 3.7254558 0.016047234 0.84706444 -3.3138156 4.8542295 6.5840616 -13.321221 2.2719374 -1.9282553 -1.9889162 0.8613261 -10.516279 -5.3950224 4.9473424 2.028938 11.6713295 -5.6778827 -6.864808 0.9087139 -6.833175 -5.190387 4.8953266 13.900977 8.052357 -1.2269409 11.532711 -0.8469766 5.859414 1.1945803 -9.381202 -2.61751 -3.1072369 -9.237308 2.8608267 -0.8130699 3.9111953 -3.0543303 6.869384 9.297557 6.4119267 8.138675 5.9979877 3.4982767 -6.5296288 -0.17053401 1.4838824 -0.1315405 -5.052811 0.057358064 -11.564854 0.5576993 14.172778 3.614317 1.2702006 2.981887 -1.4757745 5.6503153 -7.9865694 3.415563 -1.2431608 -5.2905707 2.9208562 -2.344523 3.4643369 -4.0516443 10.040852 4.849435 3.3735278 -5.778706 0.515443 2.834477 11.101415 2.990375 -1.191035 0.8836168 2.1275246 13.993826 -9.189075 2.5092022 3.1753879 7.889614 -2.7602007 -1.4745983 -0.45515764 0.23373264 0.94514686 3.2431457 4.633561 5.414298 1.8253947 -6.4828987 -2.2573192 -8.812012 5.4235773 -0.93186253 1.8707784 4.487531 8.145537 -5.0755796 0.9310931 -12.062633 -5.0981784 -0.09606531 2.0419366 -8.834327 8.343306 7.427523 9.59072 14.811269 1.4744848 1.2715778 0.10266645 9.111277 -19.802643 9.993828 15.16666 -4.657026 11.583367 11.270349 -7.477556 -5.401628 4.255309 10.366966 -4.067201 2.8919635 1.0797718 14.27683 4.650806 -5.3714886 -0.06544395 2.302534 5.086414 11.608545 -18.02172 -4.1103916 11.708642 -9.524321 0.12343974 0.2850892 -1.1384921 -11.379201 2.8961139 -3.065607 2.7713077 2.7008195 10.917256 17.254097 -3.9273539 -13.009374 5.21718 -2.6109324 -6.514002 10.546416 1.1667317 5.5230227 10.450983 -5.1609383 7.782311 2.3363705 9.039371 -0.37412557 2.8898294 -1.4271808 2.4478936 14.59328 5.096203 -9.34237 -7.8922434 -0.021696761 2.396318 -6.0291953 0.93858767 8.303138 2.946882 -2.9984753 -0.5883551 5.2929716 7.770754 1.9036686 13.205533 0.31506094 -1.1361495 2.981812 5.070734 6.78331 5.715472 5.837882 3.1991436 -1.4892907 1.3796334 3.164171 1.4722784 4.3692718 -5.9851356 0.20964871 -4.2161665 2.3173 -0.8601731 -4.1375227 2.2342286 7.315657 -10.333145 2.441919 -2.849383 -0.23855609 -6.886564 8.799205 -5.268042 -4.2806106 10.731186 -6.289536 5.834007 -19.40735 4.909892 -8.593274 -0.042364087 -5.534729 5.986192 5.8438516 2.6302793 -1.6502153 -6.9362 3.3827794 0.16755727 12.5180645 -2.480794 -9.741971 -6.3451886 -2.2045262 -1.551381 3.1581295 -3.2047882 2.4673834 5.247417 -2.3817763 0.06469101 -4.245633 13.572849 9.640594 1.8371804 -1.2967924 1.5186062 4.6994367 -6.8335595 10.420962 -5.2920723 -8.981508 -4.7776628 4.8163877 -6.163192 -2.8392391 -4.9682918 4.1546783 1.6399486 5.9755054 -4.7285156 9.696454 -3.9271746 -4.784816 -2.3362622 -0.9413769 2.3074799 0.6357431 15.827814 -2.0460093 -0.8448576 9.1964 -4.364238 -7.4098673 5.672814 -4.075354 1.5005177 9.946525 7.6606903 1.8166474 -5.4277334 8.314515 8.123396 6.2799573 1.7329166 8.191061 -2.1470942 5.4175816 -4.2444763 2.716984 0.56657934 1.8591213 3.328908	3-arachidonoyl-sn-glycerol is a 3-acyl-sn-glycerol where arachidonoyl is the 3-acyl group. It is a 1-arachidonoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-arachidonoyl-sn-glycerol.
157355	-3.072413 8.607995 4.6018186 -3.558047 -2.536966 -15.359206 -1.779001 0.2808242 4.454828 1.8629285 2.556357 -7.193467 -7.004597 5.825366 1.4057863 -0.2891566 1.5330561 -5.2447824 -18.966915 8.29869 -7.0344615 -10.121093 -6.1063447 -5.632857 -5.9957204 3.08533 2.1495094 4.75714 0.27507132 -6.68942 2.843761 -4.3521304 -0.6792141 6.5353312 12.355244 2.8714743 -4.3811264 7.8594837 -1.5281141 1.1921136 -7.5167317 -0.49244803 -2.7195678 -1.1836817 -3.5991025 0.72773397 -0.5678729 6.5965223 -1.4855716 14.883979 6.470712 -0.13440324 6.0341077 0.68778944 8.560322 0.0384423 1.2447863 6.892527 -2.9633172 -3.3511775 0.74911606 -7.9062524 4.8130226 6.4327154 -3.830741 -0.30572593 4.8801217 2.0979674 -2.53573 -3.537893 0.6595293 6.258188 -5.3434997 2.451703 -2.6501992 -2.5465415 -8.974493 7.666859 -0.6906166 2.9361353 -6.6205015 -5.1550994 -1.855745 2.9114327 4.4517612 -3.9818916 7.6217523 4.3039365 9.499289 -1.4621596 -0.6814923 -4.14747 -0.752598 1.5505383 1.7903322 1.4383409 2.6647696 4.1180625 -2.1675072 -0.81067246 7.2652793 0.35826176 -8.657516 -3.8193107 4.3622603 -0.8032454 -3.1556501 6.6906857 0.7658694 1.34793 -4.632248 -0.84902215 -0.19972636 -2.642505 9.408937 -6.299386 -5.4052043 4.5067353 6.406903 6.2693324 6.330762 4.2604527 -10.541217 -1.0239176 2.6590004 -10.428364 10.06393 9.243521 -8.546407 4.2181706 1.8784618 4.420183 -7.538213 8.7322235 14.545188 0.5413876 0.9934222 -1.7343259 14.178887 5.6169615 -7.2965317 -0.28881902 3.0272534 4.5536 16.090353 -8.206078 -4.2891684 10.035591 -7.576246 2.1362429 5.6592145 2.0763912 -10.472955 3.7569935 1.1581769 4.36292 11.184499 7.7538004 13.534907 -3.9060943 -10.754893 0.3249239 -4.557067 -3.514685 3.9671564 -0.27237245 19.010498 2.337624 -4.0143127 3.8528461 3.6102812 9.3571205 5.175393 -3.590424 -4.1390705 1.6215229 11.968589 10.769318 -4.2532873 -5.8698444 -6.988998 -0.6284832 -8.504152 2.811708 2.8250782 -1.8637605 3.477797 -3.8241868 4.6246524 1.822106 5.5912356 5.8863873 0.7912234 1.5940765 1.4910748 5.33006 2.5325322 2.4940913 1.001138 -0.29283115 1.3706658 1.9931031 5.3320966 7.321625 6.06516 -1.3328557 -3.4601393 -0.029441416 1.0915805 3.9846075 4.9414773 -2.235922 -4.6160297 -0.7707199 -4.397511 6.0814795 -3.1330965 1.6359713 6.2781825 -5.530035 -2.1706765 -0.70695364 0.86631024 7.492876 -5.645208 -5.0061216 -6.597892 3.5127208 -0.58346814 5.136068 1.5687888 2.171326 0.12071206 1.9883398 1.1111376 -3.4653158 6.987329 1.1943214 -10.400425 -4.2824035 -2.3567874 -2.480228 0.4516136 -2.8381639 10.052598 3.0852463 -2.9344056 -4.502346 -2.5950925 1.1843787 4.775815 3.336419 -2.5353541 5.30924 4.916021 1.2810183 1.4137824 -8.64378 -4.4929886 4.3907123 -2.3293123 -4.6682353 2.4361155 -0.2580288 1.7934849 -0.9025709 5.722377 1.6804687 7.401134 -3.835893 1.8362323 -0.096651435 -4.192497 -0.9989494 12.727481 13.066736 -1.4126104 -6.4550767 3.8100321 3.1718984 -0.0753013 -0.53138334 1.2568305 0.88783926 10.6373205 -4.3849607 -4.968832 -0.9188831 9.648963 3.5930448 3.7386284 -3.5828135 13.3604 -6.6177783 1.1306908 -11.78038 -3.8321054 -1.6920005 6.115168 3.8161871	Lactitol is a disaccharide consisting of beta-D-galactopyranose and D-glucitol joined by a 1->4 glycosidic bond. It is used as a laxative, as an excipient, and as replacement bulk sweetener in some low-calorie foods. It has a role as a laxative, an excipient and a cathartic.
11026517	1.6921701 13.963537 -6.5189757 -2.9589834 -3.1835568 -6.195056 -11.288339 5.26603 2.2918997 2.2731042 10.852206 -13.1828575 -1.3901145 21.026373 2.4266353 -4.841849 3.1079707 1.5521504 -19.479858 6.4589524 -6.635393 -7.0068192 -8.792135 -5.726037 -6.0838327 2.8159468 -0.60147035 7.9626646 -0.7015033 -8.604733 4.3635993 -3.2594237 4.2191315 12.221356 8.778993 6.1993346 1.4242715 3.3888226 -3.1986668 -4.65977 -2.639536 1.8079709 1.4666575 -4.734506 -5.9810677 0.90045625 8.928887 -0.64467764 -0.99821 5.3040123 10.395252 -3.2613077 4.150791 8.451588 1.6249326 -2.138423 -0.4428071 -2.87996 -6.4725065 -1.0038425 -0.20849259 -4.571343 1.6611216 6.887685 -5.110711 -3.6108599 3.4645255 7.0972567 -1.9932842 -0.8043866 4.19289 0.91322905 -4.13534 -3.907087 -2.7135897 1.7193096 -6.2192063 7.469731 9.9428215 7.0037203 -2.2589378 -8.34837 6.4206223 5.1961727 -4.6900396 -1.9406303 5.8635855 1.7352582 9.298413 -7.380697 -3.778272 -5.6557765 1.6249135 -2.0867567 -3.3936348 6.424206 2.6458132 -0.49972174 -3.3476481 2.2580392 0.8319159 -6.0095882 -13.156686 -3.4228876 9.301846 -0.6871151 1.5957824 3.6936815 -0.438089 3.5942137 -4.6963162 -3.7904625 -2.8049674 -5.43219 14.055297 -5.5837436 -0.32186508 1.3837566 8.365088 10.107005 6.341826 0.8567001 -13.5746565 -3.2546153 8.698082 -8.676357 13.165717 7.379963 -2.722267 5.956236 3.8567228 3.916342 -13.666294 2.0213015 18.427444 0.85540235 6.6217914 0.605799 11.493327 11.9400835 0.60137165 -5.9472027 0.055276606 8.904481 10.269199 -3.1999726 -4.0805573 9.993691 -9.890958 -2.7543209 6.2599635 1.8173437 -19.369463 0.9634995 0.44860005 -2.50813 9.923461 5.2787943 1.4386922 -9.337124 -3.4555695 -1.3920633 -11.808552 -3.600955 7.876285 -7.9870167 13.800614 4.8374987 -2.712906 -1.089494 -0.71432364 -1.1850705 8.906643 -6.862661 -0.52042073 -1.4605225 9.143239 5.208586 0.75459826 4.2118115 -0.7487598 -1.7932334 -4.939713 0.7439104 4.4738593 -2.3498204 -0.51479626 3.175996 3.8958092 -1.5584527 8.938333 1.090534 -3.7737286 -1.8611447 -4.367659 1.7633045 -1.9828833 -4.4225435 0.22171283 -2.1337812 4.398609 -2.9003296 0.66948587 6.320841 3.4981687 3.295155 0.9683604 -6.5965595 8.333443 1.7523199 4.914478 6.3148956 3.3658705 7.2157845 3.4272623 4.9456925 1.0789053 7.8048673 -1.5320103 -4.4836674 1.138019 -16.422678 -7.017581 -0.60309005 -9.418623 -4.038774 4.207347 -8.620648 -0.33534572 -4.0876184 -0.7432292 7.0517373 1.9028016 0.5867811 0.31837898 -3.3355181 1.6521045 4.302515 0.8950702 -1.9507563 3.5539145 -13.30219 -9.615366 -1.8831933 4.126847 -1.9220238 6.4806356 1.5065148 -4.701721 1.0002341 9.987589 4.6706595 7.0222244 7.265457 -2.3308544 1.1641064 4.8165975 -6.5758486 -3.6623952 -7.0836 0.81274414 -4.179177 -7.464058 7.108279 -8.149011 1.1460027 0.27485222 -1.1482028 3.7591603 2.5729704 3.9958258 -0.17406149 -1.3924146 4.399567 14.682793 0.7372487 6.963681 1.6038718 -1.1076266 0.44451165 -3.3695705 -5.8709655 -1.7454319 7.3290772 8.167 -4.463336 -6.4110374 -0.94664425 7.0100636 0.048452526 0.34336582 -2.1004663 13.373848 -10.177632 1.0885696 -9.214324 -1.5249608 -0.14883602 1.3239262 1.9357849	Riboflavin cyclic 4',5'-phosphate is a flavin mononucleotide that is riboflavin (vitamin B2) in which the 4' and 5' hydroxy groups have been converted into a cyclic hydrogen phosphate ester. It has a role as a metabolite. It is a ribitol phosphate and a flavin mononucleotide. It derives from a riboflavin. It is a conjugate acid of a riboflavin cyclic 4',5'-phosphate(2-).
122198258	5.886336 12.127369 0.83319265 -7.2551527 -3.9118428 -9.188076 -8.149733 3.597148 -10.782868 7.147171 12.464606 -8.095865 4.546338 5.5439906 3.4799097 -5.6262836 6.0912595 3.908446 -17.541536 6.187915 -4.5141993 -6.9416614 -2.0885298 -8.628894 -8.16938 4.190349 7.5637274 11.595858 -5.933105 -8.648502 -0.35900876 -4.0236316 -4.600514 6.2122383 14.906465 8.544831 0.6792549 4.3717785 -0.38091788 4.060577 0.5765187 -4.3290524 -0.6252985 0.1678978 -7.386644 5.1467366 -1.0410209 2.0514295 -3.4138944 2.193943 7.6870203 6.2976384 3.8977547 5.331559 0.4174602 -2.8573298 -2.4819071 2.8147109 2.1777728 -6.288226 1.1294338 -8.065716 0.39427677 8.851261 1.3981589 0.5250495 4.9952645 0.15555924 3.9906056 -8.747741 8.118057 0.89252794 -6.8630133 0.4519728 -2.7028053 2.3040993 -7.095745 7.415039 3.1481051 5.49442 -4.4067726 0.8774406 2.096054 10.736033 2.1213706 -3.674356 -3.7447338 -1.6487007 10.883476 -4.0704703 3.9926655 0.72703105 6.4539113 -1.281421 -0.87701434 4.2279277 -2.38648 0.58960867 -3.2329466 2.3701305 5.671686 -0.674363 -6.814353 -3.972402 -3.2101073 4.9168353 -5.0096874 4.469976 2.8421333 4.266132 -5.1703568 -2.6776395 -11.27876 -6.2948833 -0.59538805 -0.5639825 -9.074497 8.7845 5.413842 10.2923 11.07823 -0.21803251 3.0873244 3.2798927 8.036456 -14.928126 9.953546 11.701969 -5.9833746 6.3155894 8.681612 -2.3820336 -5.2745214 2.5115762 8.767825 -7.50382 0.8062185 -0.15147991 13.55328 3.0285707 -1.7176841 0.42011777 4.1504674 6.2072597 8.987202 -14.83971 -4.306564 6.5829115 -5.8318768 -2.6466062 -2.5132062 -3.2716281 -11.0471525 4.8833733 2.2529097 -2.966721 -0.9480835 9.609197 13.062986 -1.8169184 -10.00264 8.382298 1.5268118 -5.183651 8.670486 0.96772844 5.300822 8.924173 -1.6680429 4.2410755 -2.5226743 12.559947 -1.1578815 2.4357274 -4.6294203 4.369196 13.673958 5.2580013 -4.803095 -6.056677 2.4475532 1.0623761 -11.009833 -0.77122486 5.8451524 3.6335418 -6.1337447 -2.2325706 3.1053216 6.2047553 4.532362 11.354981 2.5085742 -5.222228 6.1972413 6.9235325 8.531978 1.7599616 6.064213 1.5002056 4.0929527 3.673087 0.92444587 -1.2486362 3.6253567 -3.882124 0.9576094 -7.179083 6.4659653 -3.3534067 1.7327371 3.5693753 7.3272114 -5.649637 4.620845 -2.5259893 1.1799845 -6.2951813 6.2348714 -3.884564 -2.1813793 8.2752495 -3.7264562 3.8369157 -12.840604 3.9779444 -8.471813 1.2359823 -3.5565426 7.1278677 3.972496 2.8025372 1.8214235 -3.6162534 4.934278 -5.2985697 3.5903628 -4.799767 -7.7864504 -11.245918 -5.1933017 -2.4019537 1.5332808 -6.0244513 2.528505 6.9779344 -5.741391 -0.7468144 -4.8030963 8.132954 8.120443 3.5548813 0.88246804 3.9928498 2.1913397 -6.7995467 9.805019 0.8201685 -9.19007 -4.413622 5.897203 -6.6221743 -4.2237744 -4.0674562 0.9200363 5.134281 11.662666 -1.6975878 8.2919035 -2.9042473 -2.594823 -2.9526987 -1.4566746 1.0733823 1.7802163 11.900241 -0.5564279 3.842342 5.9347286 -3.558574 -8.4590645 8.350907 -2.7594225 5.080334 8.687432 5.2024183 -0.89987093 -0.46055406 9.118889 7.4555554 5.751164 1.972745 4.8205385 -3.694949 -0.54289055 -2.089337 -1.5920812 3.43911 4.3422017 2.2894316	(7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoic acid is a member of the class of lipoxins that is (7E,9E,11Z,13E,17Z)-icosapentaenoic acid carrying three hydroxy substituents at positions 5, 6, and 15R. It is a lipoxin, a hydroxy fatty acid and a long-chain fatty acid. It is a conjugate acid of a (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoate.
20055982	4.859488 6.3224664 1.5058023 -2.7142067 -4.8472075 -10.041546 -6.2826014 -5.417246 7.4854603 6.5212727 6.405026 -5.7316685 -3.4170797 14.198019 2.1218092 2.6601703 13.651331 -3.536837 -15.090969 11.133647 -3.502606 -9.682155 -10.419725 -1.5514014 -11.648675 0.99229854 0.20071507 14.513893 0.62373865 -5.225457 4.168005 -0.56717974 -1.865569 9.291545 13.817544 -3.6095757 -3.0842643 10.077517 -4.0856 -3.0433471 -8.774786 6.6855507 7.328633 -3.5445511 0.9695426 -6.1793494 0.38307285 -1.8727257 -1.6985779 8.097047 8.006104 -9.528465 5.102177 -1.3287442 6.08013 6.1315923 -4.003511 7.7623 -6.331306 -1.8504641 7.2069545 -8.3578825 -4.327316 18.709927 -2.18889 -5.958383 2.1181378 3.382146 3.7916193 -4.1565633 -8.36268 1.196947 -7.10395 2.6085622 5.3864746 -3.610714 -7.6646934 13.437376 2.9659522 8.412618 -5.581256 -3.2470007 -2.2098858 8.086752 0.21609424 -8.251387 5.808693 -2.3770428 15.881044 -5.3587265 2.4237578 1.8017839 -1.2260432 1.7080361 -3.8480914 5.392614 2.5304055 2.2258239 -0.33486938 -3.8513293 4.81369 -7.0952854 -11.130974 1.3281808 7.592369 7.121362 -0.5997155 -12.342369 -7.2482214 12.583625 -5.858085 3.4329517 4.2575154 -1.2649237 15.054227 -7.201611 -0.31721252 3.7077982 7.9638877 4.2952104 3.7356153 3.2195492 -8.045999 -0.8454987 9.335395 -18.279512 13.477954 4.558643 -5.6925387 11.724155 2.6468859 2.4274442 -13.38744 11.468216 15.853828 5.070393 7.3929048 3.7569494 12.02949 10.661685 -6.47664 2.2750075 -1.1107774 -2.3186188 6.4140644 -7.7059574 -8.518173 10.605809 -5.5840507 2.5085251 -0.54146934 4.313151 -7.467973 2.4563308 2.6855667 4.482419 10.040641 7.76525 12.84926 -4.3243604 -14.940697 -1.1088986 -8.651922 -2.1121175 -6.422351 -3.8928623 20.577541 7.044793 -13.992777 -0.2669822 7.2330093 8.042079 4.961321 2.430959 -3.9395757 -1.2130471 5.086307 11.652042 -3.9771595 1.92472 -5.952074 5.6912584 -8.183105 -0.59343207 4.978881 -3.5104055 -0.57816374 0.3265235 2.46809 1.91613 5.9211445 3.9653313 2.8345964 -2.44107 6.500585 2.935679 5.856715 -1.6324102 4.097786 5.7532854 4.86838 3.536475 4.1114945 9.275577 8.524197 4.1145687 4.622894 2.4775186 2.6816046 9.558021 -0.3701137 -4.726567 -6.2817917 -7.3427396 -1.6607507 4.595251 -0.014294222 -1.1692867 1.6492664 0.74798363 3.6706543 -7.9132395 -2.1108754 4.7898116 -2.8603573 -9.516847 -5.2504663 1.54184 4.2333145 4.0579867 4.4058084 1.2162085 2.3746693 -0.36366332 0.15374869 5.5768843 4.348197 1.472965 -7.430938 -5.546309 -4.613753 -0.6613549 -3.5528767 3.2857404 -1.8189787 -3.0274074 -0.37343997 1.6986833 -2.0535345 -6.505859 1.5073658 -0.33553267 -1.7146337 1.0159317 2.7623446 7.6023602 -0.7394391 -7.828065 0.17072266 4.2818413 -7.8130493 0.72286826 -3.4298372 -0.4027955 -0.717497 -5.6295786 -0.17104536 -1.3632995 4.601601 -2.162145 0.79776484 -3.9053516 -2.21049 4.3774962 12.362951 1.4399405 -1.9238136 -3.9233 -1.1322649 -1.9572424 -6.2929826 -5.69613 -5.3954587 2.8058746 1.8421664 -7.0824337 -6.2126646 -3.5028765 6.020071 1.6265684 2.578754 -4.5293465 19.261383 -0.93077666 -0.4664235 -13.73826 -0.6113503 -3.2349977 4.798619 8.670436	Foresticine is a diterpene alkaloid with formula C24H39NO6, originally isolated from Aconitum forrestii. It has a role as a plant metabolite. It is a bridged compound, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound, a triol and a diterpene alkaloid. It derives from a hydride of an aconitane.
444705	-0.8936182 2.3630397 -3.5298378 -3.2538118 -3.881736 -3.8821936 -2.2943056 2.6979809 1.1071982 2.4409547 4.2200017 -8.561229 -1.1725434 7.4016137 2.127295 -2.4022732 5.706301 -1.2718714 -9.194222 2.305773 -3.4273634 -6.979415 -1.9895831 -4.6864758 -1.1483024 2.1638813 0.33743078 9.463294 -3.0373755 -7.6437407 0.5425092 -3.3935635 0.36873016 6.8327646 4.2180834 4.0802903 -0.76484925 4.8124127 -3.0742087 2.4338388 -2.2358804 2.9933393 3.125481 -7.227681 -4.7307897 -2.3592873 2.7654438 0.26505777 1.5280764 5.724775 4.8315315 -2.6914732 3.9243186 4.7363443 1.391014 1.621031 -1.129248 -0.8057422 -1.2523878 -1.0642723 0.35396206 -3.819012 -0.38831714 6.6961703 -4.3831515 -1.295023 3.5768504 5.6269493 0.83241147 -0.28998458 -0.50423276 3.9119992 -7.329926 -1.8935266 -0.58606297 -3.1038048 -5.447222 4.888477 6.1148624 7.1247773 -0.3781261 -1.4902678 -0.512604 5.167109 1.1800625 -2.7666447 -0.33050817 -1.1411433 7.004454 -3.6053498 -2.3507526 -0.25131464 -0.30604815 1.5962006 -0.13808268 4.0645123 2.027139 3.5256112 -3.7877538 -1.3454869 -0.003949851 -7.157365 -5.217888 -0.26684648 2.0865016 1.2928525 -2.5818727 -5.642537 -0.42936295 4.140945 -3.016048 -0.5454786 -4.947557 -3.1004047 3.4701438 -2.6646385 3.4303637 1.7786596 1.5436163 7.2967176 2.8905716 1.245239 -2.144341 -0.4213378 4.763926 -8.549785 8.6757965 3.8786526 -1.4394408 3.738181 5.5257177 -0.86313725 -7.8458896 1.8696971 7.170824 2.456803 -0.5109192 1.7528405 9.392062 7.3099437 -4.9088817 -1.6029558 -3.8537886 2.338365 5.881472 -9.323565 -4.726491 3.1437874 -5.799265 0.9711007 0.5823003 -2.9698992 -12.281649 2.4505153 0.94266325 -1.8686069 4.854235 3.5991 4.997314 -6.410682 -5.222206 1.2801979 -3.13615 -3.773137 0.078850836 -2.0909626 7.8984656 5.45536 -5.9659367 -1.3214233 0.6924299 4.503142 3.163668 1.375875 -2.1835828 -3.8307438 3.7661624 7.0215955 -3.8225882 -2.5690775 2.8532896 -0.10514733 -5.7895722 -0.86254215 4.4298053 -0.4843974 -7.7586946 5.1803036 0.3853226 4.017385 5.98612 3.517417 0.24260245 -2.8451495 -0.115129866 -2.687843 2.8363156 0.7697296 1.5849713 0.41903144 -0.93098295 -1.6549803 1.8956785 6.075688 -1.8801959 0.43267828 2.3047752 -1.5188677 3.9069507 2.7586923 -0.26898265 2.7528617 -0.51109886 -2.7674408 3.4156494 0.23837769 -1.8859012 0.6979188 2.0414727 -1.1316562 1.4541161 -2.904015 -6.1276894 0.8498745 -7.742646 -1.0276866 1.1564848 1.6049542 -1.4141626 0.30592373 3.7840395 6.846798 -1.9921571 -4.9693484 0.6924191 0.75985575 3.2090874 -0.39311796 -1.7785724 -3.20448 -0.93878675 -0.38202447 -2.6056845 1.7633511 -1.5308207 -3.4354324 2.0543065 2.4026763 -3.7601454 -1.6723143 4.7583747 3.376267 -0.92092264 0.5827016 -1.8737054 1.1727171 4.691794 -2.0576108 0.75155365 -3.254631 -0.8610469 -2.8827581 -4.741115 1.6069348 -4.427636 1.5787582 1.6708958 -0.9417354 1.9749874 -0.89103067 1.305899 -3.6778398 1.7112312 7.6521816 5.5751886 -2.4437292 1.1357511 4.061224 -2.081894 -2.7518873 -9.13586 -1.3190114 -1.1922343 3.402258 3.8383758 -2.6750586 -2.3052802 0.3978528 7.3208933 1.0249087 5.183546 -0.6370117 8.489652 -3.2871225 -2.2332714 -8.117084 1.076953 -1.1108015 0.79262865 5.2932253	(S,S)-trans-1-isopropyl-2,3,3,5-tetramethyl-6-succinylindane is a 4-oxo monocarboxylic acid that is a synthetic musk fragrance and hydrophobic hapten with an indane core. It has a role as a hapten and a fragrance. It is a member of indanes and a 4-oxo monocarboxylic acid. It derives from a traseolide.
91972208	12.841263 26.989635 8.79699 -15.940754 6.546155 -28.5728 -11.1120825 19.393093 -7.2935605 21.609825 31.303299 -22.08887 3.6240852 6.615088 6.4353824 -15.452834 8.429956 9.308355 -43.340714 11.74599 -22.780556 -18.862507 -16.415009 -30.768759 -21.932144 17.417688 5.6881847 30.94765 -15.456896 -21.345928 -0.29235473 -9.977853 -1.9553378 20.483791 34.2705 17.520485 0.62946516 34.486263 -1.991602 13.7361145 -11.51223 -16.482023 -6.10163 -9.91573 -29.027214 4.116984 6.279657 2.702805 -7.3992577 13.450797 33.162727 6.7453218 23.730556 18.431656 22.50218 -16.034578 1.8247837 -2.0880213 -7.5373745 -16.94071 5.070415 -26.084885 6.9298882 30.422829 5.067475 0.43705472 7.87836 0.19504237 11.136388 -10.428172 4.2091346 2.203348 -23.716536 12.054321 -3.6385193 6.753596 -19.903622 18.055363 10.975696 7.9331336 -15.348323 -10.076797 2.2755728 21.382835 5.333051 -2.620802 12.698284 9.016726 30.944073 -20.101057 -0.13790633 6.502942 18.01264 -1.9070268 -9.690684 -2.146335 14.30133 -0.79792565 10.7224 12.8004055 16.087065 12.946941 -17.36739 -1.904582 -15.752182 6.215069 2.28017 0.017888874 15.620191 32.58029 -24.578518 1.289324 -25.93652 -7.969843 14.452145 2.4251268 -11.659221 8.930122 23.55971 26.272642 39.28864 -0.34590945 -23.445831 0.3981001 22.840532 -48.741383 38.555798 33.242233 -5.721926 33.67483 27.904171 -13.169903 -21.462156 21.370277 34.120968 -4.441271 14.854019 0.8860882 41.242706 17.822853 -6.9045677 -4.986181 8.10491 22.19477 39.05243 -43.138683 -10.714163 40.94922 -33.188324 1.6429739 15.230727 -0.7159227 -33.569054 4.7465453 -11.402516 8.720725 18.723448 32.868732 42.196114 -12.944471 -26.993757 9.907489 -23.77994 -18.88332 23.070196 -8.49594 28.548939 26.71391 -22.464548 8.715136 8.976881 22.242666 8.474703 -3.3318367 0.44355637 -4.608259 39.89998 13.032833 -12.745568 -17.09922 2.1755002 3.6851792 -12.104451 -3.1938338 22.127947 5.1235347 -7.1846156 -4.891411 10.927358 11.386231 15.835362 28.945038 0.4840825 -4.7261543 -5.1593466 11.097411 7.9192533 4.502672 6.2654653 2.3598616 -12.723188 -9.204007 14.655689 17.177551 7.7498984 -6.401068 3.7301266 -7.9565716 15.2641325 9.535342 -4.8629208 5.1215363 10.848677 -11.439373 2.874407 5.0557504 -5.9442024 -0.7688241 22.880634 -7.008387 -8.452148 4.7875953 -17.307285 11.801073 -41.2608 -3.6441402 -14.440529 -3.7445543 -7.075213 7.835841 3.0414588 15.071994 -9.197425 -13.725958 4.4703846 2.2605264 33.915592 -7.294683 -11.2192335 -9.072698 4.069209 -4.1035604 2.499368 -10.653338 13.171705 7.076126 2.8466496 -6.9866405 -9.1039 16.814533 24.70276 7.705785 4.316515 2.8567138 2.854005 0.8180256 16.948372 -25.708157 -18.090103 -12.627079 4.4472055 -14.854199 -6.66563 -9.863617 12.368175 -2.543474 12.196717 -4.951855 22.076275 -9.687338 -8.980651 2.0108283 13.848236 2.818239 18.005938 23.91792 -3.6066585 -13.267801 13.286017 -4.402171 -6.9814262 -1.6672857 -15.255608 0.59045583 24.542532 2.9640286 2.0782425 -12.959166 17.082275 6.6785555 24.160372 4.1123424 21.067314 -5.924798 11.211923 -19.621382 3.508681 9.739772 8.004734 11.326027	(16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA.
11127215	1.3606858 2.422265 -1.875373 -1.12158 -2.8457332 -4.211588 -3.8515282 -1.230238 0.79048204 1.7143619 1.7444901 -2.482417 -0.62797487 4.861078 -1.6241406 0.20888604 5.604206 0.29262578 -4.1115994 4.838291 -1.6513864 -0.9460099 -2.3973362 -2.2905085 -2.5697067 -2.210715 -0.077733696 6.3319206 -0.9640106 -1.2467115 0.6539977 -0.02491738 0.56254214 4.069908 3.7968261 -0.08785808 -0.36719078 1.4347959 -1.1997293 0.34511223 -1.6829396 2.7946894 2.9795215 0.32325315 -0.9142271 -2.4925416 1.6126715 -1.9884413 0.67416024 1.6902212 3.509046 -2.3030877 1.4841964 0.51835877 -0.66094077 1.4324541 0.49031198 -0.8635691 -2.7016711 -1.2726417 0.3684879 -1.790965 -2.1583195 5.0511856 -1.7447491 -0.8543155 0.4325944 3.0154915 1.615267 0.21512294 -1.0876397 3.1370668 -1.5200084 -0.73500365 0.8559298 -3.1064885 -4.2506437 5.618675 2.4962213 4.069197 -2.7660975 -2.408445 -1.0998774 4.373958 1.4602656 -3.8029022 0.39154634 -1.8505027 6.58374 -4.4403687 -0.56831956 -0.24157238 -0.26171058 2.5657716 -2.8534296 2.730607 -1.2232357 -0.62180793 -0.18508892 -1.3825184 0.53527737 -4.361856 -4.896253 -0.88973737 3.1959465 1.7282565 -1.7592779 -4.3623295 -4.3251905 4.5880833 -1.6213615 -1.3426207 0.5764683 -0.16140234 4.5711527 -3.4190567 -0.01841303 1.6186423 3.1821094 1.1608434 0.94280016 -0.24676062 -1.8163824 -0.9241265 3.3157997 -5.463127 6.7739725 1.7756425 -1.3473436 3.1991487 3.3756547 0.7196917 -5.3141856 3.8480992 5.6889586 1.1772155 3.4624052 3.09251 2.5062335 5.019378 -1.0031738 -0.7106261 -1.4554335 1.4525919 3.2750483 -1.17086 -2.9829657 4.7743645 -1.6599562 1.2484797 0.9920021 0.0011443696 -3.6128483 0.91161907 0.1992374 -0.99072874 2.845621 1.7402265 2.9944162 -2.9662955 -6.57911 0.07018122 -4.374672 -1.3842275 -3.055488 -5.095827 7.3882403 3.0398686 -3.7185287 -1.1241853 -0.6392472 1.5595409 3.0901928 1.2958819 -0.22174178 -1.011851 0.57830334 4.731971 -0.84469944 1.670567 1.8128809 1.3812711 -2.5544522 -0.1420187 2.6557732 -2.344655 -1.393097 0.6913805 1.0108031 2.490069 3.1297321 1.8092957 2.5172448 -1.7797104 -1.0950828 1.2310848 2.849922 -0.1996695 0.699966 2.9862008 1.8778355 -1.2164874 1.2973102 2.9033124 2.3752854 3.5532563 2.0487309 0.42088568 0.5494397 3.4122868 0.60482734 -0.6908618 -0.8072411 -0.3825389 1.2684991 2.569345 -0.10206384 -2.4593625 -2.3036938 0.26003352 2.5744383 -2.5785093 -1.3780302 0.35060555 -2.143581 -1.8900332 -1.22175 -1.0117267 -2.148209 0.22094697 1.1674452 0.6842911 0.95199203 -0.23832943 0.3984496 2.4240174 1.2100986 0.787451 -1.1999856 -1.0643556 -1.6082304 -3.3819141 -3.2533555 0.6297592 -1.8545313 -1.8882214 1.4445775 2.0134218 -2.2890224 -2.485105 2.6804314 0.89264077 -0.0049046874 -0.7486899 -0.33692798 2.761105 3.0199254 -3.77819 0.8895221 -0.32175368 -1.9039034 -0.8079793 -2.7274542 -0.6767781 -3.2355783 -1.7367085 -0.4037692 -0.19775818 2.3847451 1.3218809 0.20059045 -2.5706573 0.7281182 4.1507616 4.0093217 -1.3218293 -0.3083607 -2.3644044 -2.6282022 -3.2448502 -6.480724 -1.256336 -2.6554303 1.3650912 0.1328958 -2.9933496 -1.5582545 -1.1310108 2.781565 0.16387099 1.788903 -1.7744789 6.969879 -1.6689667 -0.10833843 -5.7998667 0.9122248 -1.5125208 0.7668872 4.2715344	Ecgonone methyl ester is the methyl ester of (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid (ecgonone). It is a tropane alkaloid, a cyclic ketone, a methyl ester, an organic heterobicyclic compound and a tertiary amino compound. It is a conjugate base of an ecgononium methyl ester(1+).
12172476	-0.66381127 7.7065034 -1.9101903 -5.0541434 -1.352859 -9.582452 -7.223655 3.2238142 -5.3985186 4.1685257 10.603512 -6.4406567 3.9947042 6.0229473 4.106333 -4.024409 2.0137777 1.1605968 -11.378023 6.0798874 -5.1474133 -1.6097822 1.150427 -7.5233707 -2.1230125 -3.5191045 0.2189064 9.42958 -4.3913956 -6.277772 -1.7460747 -2.7398546 0.6894132 5.327899 2.3520324 5.042002 2.4238238 4.2288265 1.4391778 0.70801556 -1.7968819 3.6582844 3.4170296 -4.190248 -4.8847346 -3.846794 7.718987 -3.4378257 -2.6832268 4.2375865 8.844047 0.9991454 2.6283507 3.6118279 -1.17791 -0.70012313 -3.8969326 -4.6895733 -4.530683 -0.6065613 -1.6828996 -0.10745642 -1.4641885 4.403368 -4.3397837 4.897479 0.13351025 0.27200848 2.6608417 1.0615047 0.94818866 3.1923828 -3.6820393 1.2535894 -3.5508204 -2.267297 -8.617049 8.939392 6.158618 10.1487 0.24573228 -3.1717472 1.441822 2.3071337 -1.5336547 -2.914663 -2.08959 -1.7054182 9.756015 -2.5948222 -1.570761 -5.9585195 0.41916576 3.4265265 -0.08037113 1.7598797 4.214302 -2.262712 -6.830751 0.6059914 -2.7285595 -3.6657443 -5.6097174 -2.223854 1.2878085 1.0102856 -0.771849 -8.522241 1.5016757 3.6551342 -4.300367 -4.16008 -6.290479 -3.9334624 4.3388186 -1.0468462 3.6686058 3.5117495 -0.17431885 6.4317036 2.7314496 -0.9874094 -3.7856638 -4.132995 8.425895 -9.589989 7.8358846 5.7701836 1.4211203 2.6852465 7.4215155 -0.69812495 -8.635777 3.9263227 5.0742903 2.817776 -0.91766083 -5.132977 3.70166 5.797813 -2.9444857 1.2752382 -1.7715659 2.1808221 13.373494 -9.739877 -3.6287508 4.6749926 -5.6495347 1.278594 8.456401 -6.229936 -10.732355 2.872469 -1.0726936 0.7427338 2.7491984 1.7612116 4.7061167 -8.1427555 -4.328536 -0.101819426 -4.0225058 -1.9062245 5.4951015 -3.916766 11.90632 7.105312 -6.999659 -1.2819756 2.0544195 1.7579784 4.82625 2.1038914 2.6033492 -3.5628304 8.435816 2.4736428 -6.889907 -2.95149 8.159105 1.8845263 -7.023157 -0.12839226 3.3102171 2.1666284 -8.88844 3.5001955 -1.2683911 0.95658165 7.8994927 2.4788697 2.505487 -3.5087707 -2.340885 -3.474928 7.656657 0.29056934 0.1321617 0.3168271 -1.2438257 -9.347744 3.3668256 6.1699166 1.4459276 1.2740234 2.2285767 -2.2073174 8.137068 6.1380525 -2.3537326 6.012094 2.7434015 -0.35058826 5.481226 1.9780574 -3.0456371 1.4001472 2.2779715 -1.8338077 2.0612023 -5.0878053 -9.268248 -0.6269875 -10.369447 1.1122898 4.4364157 0.77605313 0.31501186 -0.77973884 4.8801928 13.043114 0.43332884 -3.8878155 -1.4914963 0.79542345 -1.0752246 -0.06608252 -2.6179998 -2.4029865 0.0065355375 -3.1758487 -2.4678621 -1.25389 -3.0344417 -3.017777 3.2617655 -1.0630056 -7.293419 2.2882743 0.99594873 6.359101 4.5546484 -1.9284354 -3.8371813 -0.060392924 3.2600338 -3.5579586 -0.45159057 -5.6687756 -0.546894 -4.4132524 -5.570632 1.6954409 -4.151985 -1.6205332 -1.8468616 1.2046332 0.9193796 3.3340168 0.6359735 -2.944354 2.3969738 8.279635 9.536001 -3.667463 3.0759459 4.915274 3.6388783 -1.5899627 -10.012332 -5.755041 -6.361195 9.117092 6.642199 -2.229087 6.888315 -1.7313359 5.7718024 1.2918448 5.279787 0.45530507 8.227396 -3.531388 2.266314 -5.3116646 0.66153777 0.8841878 1.6254152 5.7775946	Trans-cinnamyl methyl 2-tosylmalonate is a tosylmalonate ester in which the esterifying groups are methyl and trans-cinnamyl. It is a tosylmalonate ester, a sulfone and a methyl ester.
127296	6.574516 24.509209 -0.9515847 2.8798347 3.9156246 -26.751312 8.8773365 13.05357 11.760531 7.949093 10.108304 -7.150787 -7.0811048 14.220802 2.6645756 -0.83819664 7.985524 -1.1913257 -28.331177 21.918016 -15.993182 -17.382874 -20.654896 -3.1878572 -17.239233 1.835765 -0.005795747 11.186132 -2.5950315 -2.5909364 -1.9053018 5.5433655 4.180479 8.984498 20.58965 2.8229837 5.0424886 12.550254 -3.235117 -6.5029197 -13.003932 8.785655 -9.870629 -9.854907 -16.309954 2.3251855 6.103478 -1.4019232 -2.4162185 5.652039 18.445835 -3.8359082 10.712768 6.821513 20.183205 -4.495103 -3.7676494 2.8333454 -15.841524 -12.551786 7.7162924 -10.651882 11.306891 22.312126 -4.535833 4.9220796 0.8205488 1.6733372 8.84919 0.49257714 0.341844 9.090423 -22.581116 11.189207 4.584933 2.238355 -21.234812 11.888998 1.0873032 4.830306 -3.0382614 -8.752602 -3.4575336 -1.3217404 -4.9555974 -1.3594232 17.616625 4.4020576 14.456718 -5.891595 -4.262312 -3.1226978 5.121094 -0.95530844 -8.525931 -0.68897736 21.765085 -6.962638 11.352738 -2.105699 17.247332 9.848821 -17.440033 -6.2442093 0.15826663 -5.749941 2.093991 -0.5611285 9.842007 13.336084 -15.768404 -3.6158388 -2.2089016 3.306612 14.051017 -4.4332047 -3.7110975 -2.168699 10.558969 6.0581064 12.642827 4.50725 -31.403166 3.1113935 5.681238 -14.483143 20.219397 13.564675 -7.6914086 14.718703 7.086856 7.816366 -15.80972 17.89748 27.747486 0.34803203 20.175533 -2.7281806 19.82267 14.904167 -0.1156349 0.73559415 -2.1792634 8.414597 24.867085 -15.4634 -4.979772 24.687164 -18.052706 6.6978726 19.506136 4.327521 -23.100563 -2.4315622 -3.4710145 11.960982 24.884556 19.275055 21.819853 -8.371858 -11.600469 4.3286166 -24.450342 1.5298674 4.3716493 -9.778853 31.5999 3.1459389 -16.858032 -4.818896 14.502597 17.80786 13.3512 -5.490121 -3.717462 -3.9805462 22.267143 7.8468595 8.755105 4.1346235 -8.750209 0.73495924 -8.705778 -2.1073203 10.699668 0.28216457 9.108307 -8.098895 1.7539369 -6.6111207 8.182851 13.204637 11.590555 -4.5811734 -2.6435618 10.44119 8.725323 -2.59929 -13.194415 -1.8393795 -11.1614275 -7.7808185 16.866545 12.924104 12.699608 8.766456 -1.7311728 4.314924 9.937808 20.121101 5.498326 -0.33889225 -7.6488976 0.8777836 -3.2122355 4.374134 -4.500751 8.913574 17.335909 -2.4752016 -13.847242 -8.923528 -0.2268466 11.862199 -3.3600826 -15.863439 -8.638122 4.245802 0.45904228 -2.0125022 0.7638859 10.033718 -3.7793846 4.6571097 -7.1523156 -3.532844 14.512723 -8.659023 -9.784906 -6.479553 0.44865894 3.9827647 0.42304784 -3.3906188 15.678679 -4.3446126 -9.027763 -7.9216547 5.56629 -6.142383 4.0397897 0.54352015 -0.94951123 4.0236044 3.2657144 9.324155 -4.8684254 -19.664099 -3.7486415 8.3513975 -7.9350185 -4.8099694 0.8844922 -2.4300873 9.852885 -6.805325 8.368562 -3.3438148 1.6587485 -7.997018 0.21303165 9.801164 8.607094 -19.818647 18.557568 14.140806 -6.9645333 -22.978203 0.92309225 5.05741 13.269936 -11.656819 -11.077608 -0.6208982 5.7705545 -17.5009 4.869564 -7.9121494 3.0423555 -6.095592 1.5388876 -15.922361 9.799448 -5.6875606 0.8084255 -10.205252 -11.483849 5.8620605 11.032964 8.270461	1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 2, 3, 4, 5 and 6 as well as a diphospho group at position 1. It is a myo-inositol pentakisphosphate and a diphosphoinositol polyphosphate. It derives from a myo-inositol. It is a conjugate acid of a 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate(13-).
67956	-1.5720063 2.53177 -2.4401853 0.26233384 -0.53899664 -2.6593482 0.5988719 2.3709285 2.5949872 -1.4385245 1.5325776 -3.1258993 1.1462116 6.527546 1.0599811 -0.055305675 1.852862 1.1340637 -7.0650105 2.008868 -2.1807532 -3.8029659 0.122447 -2.1110153 -0.47708565 -1.7219715 0.69314635 2.9002106 -0.6711452 -1.3086195 -0.83927935 -1.4658816 3.1890385 3.3730886 2.6244981 3.3989444 0.21418162 0.5240814 -0.32901376 -0.50176966 2.0121722 -0.30344287 -1.2906884 -3.7623613 -0.7481917 0.19677332 2.012008 0.37549394 1.3830651 1.3388404 2.3937647 -0.4985906 0.40117413 2.765741 -0.9804374 -1.302417 -1.0626999 -2.855767 -2.1335979 -0.25241855 -2.3026564 1.2080299 0.62488735 0.6791185 -1.900683 0.6690438 0.06744605 3.9858305 -0.77824074 1.1537294 1.7411741 -0.10723398 -1.1893253 -1.3338462 -1.316994 -2.3642573 -2.33542 3.60831 3.8181562 3.8649645 -0.55967534 -4.043186 1.1378831 1.3917996 -1.412685 -0.35567904 0.7998999 0.6327764 2.3497581 -2.4165006 -1.4513364 -0.7578882 0.4111122 1.029642 -0.6389268 2.328749 0.19263932 -0.42253172 -2.060843 0.039756004 -0.64307487 -2.3253255 -5.0313525 -1.4098792 4.055989 -0.8794111 1.0308088 -0.013079226 -0.70790297 -0.3575793 -2.2418756 -2.210983 -0.90051985 -0.9478409 3.328102 -1.1529429 1.4470731 -1.5550112 1.0161352 3.873655 1.8371891 -0.033176117 -5.7820997 -2.9717364 3.1342375 -1.436276 4.097522 0.62514293 -0.26228192 2.726746 2.5518112 -0.24994898 -4.9650187 0.9639433 6.458374 1.3431736 1.656463 -0.9770301 3.5201764 5.374323 0.054266334 -2.9546046 0.02501699 4.3037024 4.4765096 0.19015826 -0.80663794 2.2306497 -2.8168435 -0.75257224 2.647892 1.249003 -10.406531 -0.026293501 -1.0621696 -0.848913 5.3286343 -0.0021581426 -0.5566031 -3.8894217 -0.9703644 1.6729184 -3.9021924 -1.5676557 2.7069912 -4.072454 5.655012 2.2629502 -1.2772906 -2.4540691 -1.2629399 0.017292142 3.0058851 -3.0525987 1.1847315 -0.57377464 2.4960508 0.736627 0.4545859 3.0654151 0.8391973 -2.1499372 -2.4605427 -0.6591796 3.1642203 -4.1851444 -2.0777588 2.146745 0.6413164 -1.4620664 4.224324 2.4462714 0.42673683 -1.3709414 -3.4973824 1.399411 2.2485833 -2.1682777 -1.9016885 -1.1947138 0.46545303 -4.440609 2.6525342 2.270508 0.6828693 1.6565897 0.878902 -1.9520618 2.6876345 0.88004947 1.5505257 3.5981517 0.77364373 1.7056075 3.5309212 0.005174364 0.29396138 1.8677452 -1.5480545 -1.0959483 -0.30524442 -4.469952 -1.9066229 -0.55704916 -3.4654412 -2.3337877 2.06744 -3.2798243 0.5562 -3.7277117 0.13384956 1.8010876 0.01775314 0.58415663 -1.8869225 -0.7548632 0.29155183 0.21904716 1.6040361 -1.0393655 1.3644288 -4.4956365 -2.9713106 -0.6880437 1.7356979 -1.0060663 2.023291 0.04265853 0.8059054 1.6412239 3.0119376 1.3202589 0.078874275 2.165473 -1.6528902 -0.15079394 1.3335323 -4.066609 0.5748697 -0.6870196 0.012819771 -3.5300083 -3.6276436 1.90592 -3.5745084 0.98244596 0.77964836 0.41692954 1.112402 0.40782326 2.5204055 0.4570064 -0.7696546 3.3069167 1.9481362 0.22742733 2.4760845 1.259964 0.9119898 -2.2304254 -3.7025588 -2.2290552 -2.3917289 1.7831644 3.13853 -2.6881688 -0.80738056 0.62383896 3.48948 0.061671816 -0.46995458 -0.8658011 4.381361 -1.4781927 -0.09757636 -1.8012086 0.5614496 -0.89068 1.7611663 0.70207685	5,6-dihydroxyuracil is a nucleobase analogue that is uracil substituted at positions 5 and 6 by hydroxy groups. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, a nucleobase analogue and a hydroxypyrimidine. It derives from a uracil.
71728371	6.574328 12.350884 3.5452986 -6.941213 -1.2379344 -8.463163 -6.9133143 4.6671977 -8.118034 8.684799 15.419167 -6.8723216 3.6096244 0.573286 1.0309318 -5.112114 4.4698963 7.229827 -14.428473 2.7674825 -4.3334427 -3.633294 -1.1154819 -10.73614 -8.079541 5.5973015 1.5138693 12.430709 -7.1756186 -7.977311 -0.58174837 -6.7939186 -5.119784 5.642285 15.410309 8.743107 -0.100831576 12.654257 -1.5562882 5.712907 -0.5953721 -9.038702 -3.3127687 -4.6255507 -10.512076 4.3138914 1.0863886 2.4684906 -3.9848814 4.4134145 12.743193 5.613008 9.620232 7.058461 5.860722 -7.599982 -0.549115 0.095692374 -2.332658 -5.8983727 1.3001463 -12.464244 0.7212814 14.952211 4.821575 1.8687475 3.6009324 -2.2328105 7.53604 -8.554968 3.77176 -0.48826966 -7.385553 3.1876054 -2.4691153 4.0264716 -6.3460307 9.914705 5.343149 3.7970421 -5.4101496 -1.1423403 2.2701306 9.799933 1.8028181 -1.3355092 3.0245483 3.5530503 14.675586 -9.162907 1.739003 3.5862916 8.915513 -3.9342499 -3.7218406 0.3674823 3.6354256 -0.18693523 5.093527 5.081399 7.146018 3.222773 -7.1413207 -2.545546 -10.998866 4.213276 -0.3729922 -0.33972773 6.0120597 9.962943 -6.7938538 -0.1485276 -12.649509 -4.0833836 2.0568726 3.8693862 -9.072826 6.08362 8.885619 9.305908 17.634811 0.5931402 -2.3992856 0.43716025 10.288916 -21.84101 12.162312 17.079609 -3.7761538 13.367813 12.263821 -7.5943756 -6.603839 5.0454183 11.756646 -3.8083677 5.6694093 0.716058 15.328932 5.1079397 -3.96356 -0.59487456 1.1016915 5.964562 13.074968 -19.36548 -2.8402112 14.353668 -10.166483 0.1637845 1.6586231 -0.24996373 -13.151467 0.9944879 -2.6937222 3.8249567 3.6123393 12.988234 18.168303 -3.9387217 -13.674259 6.68158 -4.4504104 -7.1756306 11.410642 -0.6912147 6.1147094 10.785686 -8.028113 7.595982 3.940124 10.8102255 0.30901185 1.9457912 -1.708987 1.2003791 16.42251 5.1924086 -5.897229 -8.470194 -0.3751428 3.6163132 -6.474845 -0.34648657 7.85043 2.7536807 -2.4485097 -0.8242908 6.026275 8.002932 1.7017806 15.587455 0.93335617 -1.287011 1.152699 4.5916595 7.515374 5.2474275 3.4901054 2.7027125 -4.8880715 0.43150878 4.637863 3.1607075 5.1472945 -4.5357237 0.6574367 -3.2479167 4.3139634 0.9478186 -4.7756634 1.2650415 6.7633157 -10.327957 1.4189018 -3.379343 0.4779154 -5.8135715 11.497857 -4.1821527 -5.5257115 9.590084 -7.2416854 5.868369 -20.203157 2.9930956 -8.313479 -0.9505728 -6.1045823 5.493192 5.1084127 4.55755 -1.818233 -7.0027866 3.7635002 -0.553511 14.640876 -4.373473 -8.86805 -6.6144805 -0.8470691 -1.0167347 3.188358 -4.86055 4.3644986 5.2150726 -2.4539733 0.89596415 -2.7218256 13.5207615 9.769128 1.335088 -0.40945685 1.0524813 4.254753 -5.4691563 10.08258 -6.8554974 -8.974919 -5.2538843 6.0527864 -5.458966 -2.2829452 -5.894783 5.699446 0.7525134 5.02938 -5.220875 10.044884 -4.717961 -4.704009 -0.96626365 1.6159451 0.5632522 2.33183 16.838959 -1.1727821 -3.8331184 9.438267 -3.27899 -5.0321107 3.5132895 -6.4689884 1.1946642 10.663182 6.5448465 2.7012973 -6.721138 7.6901813 7.654606 8.182706 2.5723536 8.055448 -2.982996 6.367504 -3.3933346 1.0137382 2.3147738 2.5701916 4.522855	1-arachidonoyl-sn-glycerol 3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoyl-sn-glycero-3-phosphate. It is a conjugate acid of a 1-arachidonoyl-sn-glycerol 3-phosphate.
71581124	11.347985 24.859114 8.414075 -12.839232 5.54404 -27.623928 -9.042689 17.694052 -3.2698226 19.674538 27.601229 -18.688877 2.707549 6.9434977 6.6624994 -13.835442 9.216254 5.5969467 -39.424072 12.669375 -21.370432 -19.758362 -17.213772 -25.299656 -20.338333 13.322163 6.0767775 27.109478 -12.815794 -20.376648 -1.4899611 -8.287666 -0.952317 18.545702 29.569038 15.066825 3.0992317 28.558355 -0.7649749 11.47388 -11.798256 -10.239912 -5.228532 -9.387981 -24.846634 4.345868 7.7440486 1.0440075 -7.0315466 11.033904 29.929535 4.2706776 20.56741 15.959611 20.856943 -11.524826 1.7540448 -1.9381157 -8.05821 -15.128832 5.8364406 -20.658325 7.379134 23.820503 0.75701195 0.4270511 8.878476 1.0953555 10.081221 -6.9728394 4.499563 4.942443 -22.887455 9.333424 -3.1064987 5.41661 -21.259966 14.473719 10.294732 7.9701066 -12.51184 -10.830919 0.916807 17.317451 4.884719 -3.0875983 11.089341 8.684802 25.152693 -16.435019 -1.9009472 3.5235147 14.489207 0.6148608 -10.087178 -0.89067096 14.818843 -1.5827507 7.858782 7.9610515 13.539088 10.212483 -15.485609 -2.6794913 -11.422968 2.1905658 0.66673535 -2.1575158 13.020674 28.759972 -22.523941 -2.515624 -22.698936 -6.273423 14.352093 2.7037516 -9.274315 6.9117603 19.797903 21.583544 32.801384 -2.5781648 -21.48759 -0.603204 19.845505 -40.895817 36.29586 28.12921 -5.861856 30.353329 22.617695 -8.494917 -21.03584 21.04216 31.644533 -2.126346 11.602551 -0.23984711 36.872124 18.860264 -3.580759 -5.7442803 6.3391576 20.74929 34.282726 -36.51382 -7.918527 35.24887 -28.834589 1.8193293 14.021207 0.22914815 -30.580042 3.0217137 -8.429903 7.0269346 17.873985 27.733538 35.68258 -13.41948 -23.786327 8.306862 -21.40985 -16.102236 18.34825 -10.848277 27.573273 21.660662 -21.964245 5.2086973 7.7167196 18.877808 10.462172 -3.7033975 1.2161982 -4.652552 34.494946 12.443298 -6.7097435 -12.169173 2.7599514 2.1057029 -11.303396 -3.3067024 18.775911 3.2260628 -7.1225963 -4.2425747 7.5611687 6.776386 15.850729 23.43745 2.6280842 -4.472557 -5.865499 9.181883 8.120028 1.4634917 2.7563188 0.6403555 -11.517153 -9.52454 13.443387 16.856398 6.0396547 -2.0310385 3.5669842 -6.5331707 15.219611 11.10374 -2.2485 4.6707172 7.443344 -6.4307327 2.7446878 6.7709656 -4.209622 -0.12827812 19.120733 -4.4190545 -6.2453327 2.786345 -15.286434 10.689001 -32.39073 -4.924732 -11.205442 -1.9727873 -4.2825074 3.1911411 3.164963 14.489051 -7.63197 -12.134744 4.2342668 2.0999637 28.439175 -7.6452217 -9.478398 -9.275404 5.6341205 -1.5554833 0.26588175 -9.145766 12.500642 3.4305 1.9089378 -5.6271644 -7.438481 11.231164 22.28449 8.754089 4.512821 1.2985733 1.1068312 2.824341 14.222515 -22.090628 -13.076319 -10.456088 3.5653863 -13.5978565 -5.7819023 -7.612372 10.061351 -2.0886734 10.906181 -0.8383436 17.823467 -9.13687 -5.6317925 4.172484 14.866423 2.6399157 19.381613 17.23086 -2.252998 -12.239501 8.001309 -1.3247601 -4.412622 -1.3183124 -12.648471 1.1736262 20.1721 -0.45804307 1.9449191 -12.613285 14.180216 2.207539 21.969679 2.6809363 18.666811 -6.8704276 8.988358 -18.03789 1.0010632 9.9982395 6.79595 10.142394	(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA. It is a conjugate base of a (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA.
543829	2.647468 3.5452797 1.4577156 -4.374498 -0.0017451048 -2.2112274 -3.0181947 4.5695558 -2.8230262 4.4153223 4.7964125 -4.09191 1.4090384 -0.7837445 -0.6514883 -2.0510104 -0.06680572 2.1457338 -3.9757366 0.32050472 -4.171821 -1.9458348 -1.7952614 -7.096899 -3.201402 2.5484953 0.05318616 4.671311 -3.637196 -2.5593705 -0.6808531 -3.0308495 -0.8437226 2.8342364 4.0978336 3.2534215 -3.0425024 8.796136 -1.3937854 4.0393257 -1.5717549 -6.9553137 -0.09196797 0.690155 -3.5946503 0.7214731 -0.22322536 0.26942736 -2.7294853 2.4688501 5.034395 0.52504003 4.1235065 4.149754 2.569503 -3.5107398 0.7701179 0.7700958 -0.5482838 -0.68330765 0.41146624 -4.522693 -0.65429044 6.234224 4.209031 1.0902781 0.58988863 -0.6501668 2.6667945 -1.6564397 0.86410993 -2.8149834 -1.0706112 3.7657576 -1.298703 -1.1356142 -0.9438667 3.543299 3.7961977 0.6855153 -4.0070057 -2.1814084 -0.5950618 3.845614 1.5984449 -1.3347157 0.32007748 2.121235 5.92818 -1.5093586 0.5716909 4.9858665 2.9394193 -0.06559534 -0.8504361 -1.1400012 1.9174114 -2.4909987 2.276312 4.244721 2.6664522 3.2018063 -2.9520152 -0.26727158 -6.48341 2.5235252 1.467676 -0.66107166 4.1551423 3.5885475 -4.0686026 2.5428247 -4.2400165 -0.0010955483 -0.9718628 -0.55780166 -4.0233893 -0.012095183 3.3078203 5.6756554 6.8996167 1.6752653 -3.8698032 -2.6470523 2.9821906 -7.186584 3.068705 4.679765 -0.15873276 1.9091707 3.629929 -6.932724 -2.5532837 2.2990496 1.7786134 -1.434474 3.4952638 -0.95631176 7.4214473 -0.52063984 -2.4568355 0.45093542 0.69254947 3.1518178 6.55295 -6.637925 -2.4933312 8.141294 -4.869683 0.6595923 0.80736256 -0.61511207 -3.4183547 0.65056574 -0.5349128 1.7347966 1.8999499 6.068177 7.3722515 1.1625687 -5.0075035 2.2767143 -3.6258852 -3.1913266 3.6294625 0.6556133 2.374322 5.809714 -3.1565483 2.6266508 2.814336 3.9329808 -1.0542555 -2.3712714 0.59374744 -0.4153182 9.470913 2.4421427 -5.757573 -4.688665 1.0089543 1.1014764 -2.159873 -0.22084107 4.0168447 2.7025545 -3.7723203 0.4349669 3.1525664 3.9686153 3.085838 7.929014 -2.6907132 -0.872224 -3.204409 1.6870517 1.5601555 2.946867 3.254157 1.1938857 -5.7846584 -1.5928991 3.543436 2.5372305 -0.16745955 -5.274203 0.91645527 -1.3211719 0.5233159 1.5350809 -3.731405 1.6731764 2.0468116 -4.0497446 0.8048377 -3.110635 -2.7561257 -2.4168358 3.955028 -1.8646394 -1.2351003 4.300513 -2.8209693 2.364851 -9.563728 0.8667183 0.19746724 -2.0821652 -2.7327676 2.1872594 -0.74238884 1.3312664 -0.3329109 -1.9935673 1.7958153 0.5353519 4.5207424 0.63618565 -1.3457392 0.27074257 0.8552075 -2.7791739 1.779665 -1.7863053 1.519929 2.194244 3.000097 -1.297555 -3.2643404 5.401412 2.091934 1.5080031 1.7249587 -0.25246802 -0.05664268 -3.0744205 4.383869 -6.2979636 -2.9609504 -4.2416096 2.2006583 -2.5909786 -0.25605825 -3.0482655 1.100074 -0.5643151 1.285828 -2.0675197 5.082237 0.17951408 -3.0895658 -1.2792776 2.246229 3.1137855 1.6986719 3.820315 0.6679439 -0.46822882 4.604 -3.4672155 -5.3977127 -1.5631127 -3.9122102 -1.1615361 5.1675143 0.676185 0.024278626 -1.405679 3.3457882 3.6885946 6.0431046 2.2971606 3.358159 -0.042384103 3.9659336 -1.8198103 2.9087713 -0.09496938 2.1295161 2.8703022	11-nitro-1-undecene is a nitroalkene that is 1-undecene substituted by a nitro group at position 11. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
52921609	-3.6045835 9.176636 5.647415 -1.0478283 0.77220774 -25.203007 2.583794 -0.61751246 14.690418 5.2513976 -0.73169136 -7.03087 -12.340315 8.553609 6.0685663 -3.891928 6.5211377 -10.624909 -30.14746 14.269576 -7.2327356 -18.542212 -13.918683 -6.5031085 -11.41602 2.9597437 3.1849546 6.948271 2.16766 -7.3019457 2.9395754 -2.3977757 4.5366797 11.286284 21.68593 0.36637154 -6.2255154 12.265351 3.4501345 0.40929514 -14.074216 4.710019 -2.8966656 1.8700926 -4.1709075 0.782095 -1.1392437 9.785577 -1.405249 26.462545 8.832079 -3.821491 12.369487 1.5911485 18.798096 0.08074437 -4.7953186 11.683534 -4.5556607 -3.1227534 5.3341117 -9.106282 1.7881624 6.342931 -8.03272 0.08405715 5.1723404 5.3667855 -1.944013 -9.631009 0.97970563 6.5352426 -12.156257 5.1165543 0.1158005 -8.078986 -20.563906 14.0744505 -1.7021079 2.6531875 -10.778453 -9.6819725 -6.8811464 3.7645574 6.979367 -2.5015306 11.746865 3.3800128 9.475096 -4.0901423 -1.2552327 -0.5024647 -0.69804776 4.295002 -1.4582402 -6.334025 10.804351 4.4860535 -0.2531582 -4.889466 11.94896 -0.6686106 -17.29213 -0.7491455 11.393878 4.886857 -0.88926935 2.782588 2.4814372 5.613859 -8.99991 7.5304575 5.342275 -3.0892928 18.133009 -12.4340515 -5.101748 6.401537 12.610572 10.501344 11.829762 3.8788364 -14.970188 -4.17368 7.3717303 -23.958023 19.930136 10.098269 -15.478731 10.334167 0.04552448 5.6594195 -15.0770445 20.204584 26.748653 5.476489 6.923148 -4.2481456 20.011198 16.905994 -10.585189 0.037881635 5.1935816 5.440941 27.684381 -9.412758 -10.3259115 20.286758 -16.378422 3.1000638 11.521301 5.1529245 -12.772236 4.890653 -0.06243281 7.1627007 23.4236 12.339498 24.422787 -5.952651 -22.796663 1.0644033 -10.631365 -1.2299385 7.5064797 -3.4108732 35.45279 9.143805 -13.061258 -0.062112533 9.548024 13.875819 10.736252 -3.4933171 -3.9545975 1.2574518 15.873708 15.496788 -3.4235508 -1.8788173 -13.492936 2.5688782 -12.066854 0.5355018 1.4172082 -5.268598 4.840779 -10.659629 4.0818367 -1.6527777 8.625447 6.67566 2.732136 8.188012 0.5759559 9.7107 2.26589 1.4327028 2.480396 2.8878036 1.2645774 -1.6940897 6.9017916 16.927578 6.23284 -1.4087834 -3.0641837 0.83378124 -0.18779045 10.472483 2.8078372 -2.725033 -9.661214 -5.0601215 -6.3458514 10.244302 -3.137179 0.7289888 6.29173 -7.86052 -2.830209 -1.6906639 -0.70477325 12.054935 -4.8356776 -12.021254 -11.98501 3.4956028 5.57811 5.7487555 -0.0068078935 2.8010378 3.1717932 2.6644151 -3.02961 1.4648364 14.000933 -0.9614083 -16.714403 -7.414939 -4.2220664 -2.2257915 -1.0553334 -2.815503 10.817883 3.269305 1.4081072 -8.499602 -3.2791965 -2.439572 4.7577033 4.1534624 -7.993878 7.143184 8.896971 10.683506 0.0838487 -18.541016 -8.39227 4.2374215 -9.392298 -8.629485 3.3999715 -0.85408473 2.3704875 -5.2131753 9.353177 6.862871 12.397692 -2.3314705 0.9554983 1.1519781 1.725939 1.3270328 19.24733 18.186298 -1.3048866 -8.451977 8.87724 7.9961348 0.82886475 -3.9675708 2.3742146 -0.30890983 12.777533 -11.382986 -7.3470025 -5.100072 15.318334 4.461349 6.27846 -7.2402034 21.83052 -1.875165 5.549639 -18.550325 -2.768384 -4.456053 10.693434 5.247826	Alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc is the N-glycosyl compound formed from the trisaccharide alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group.
6320	-0.91857463 4.961721 -3.7324605 -2.6169367 1.7400482 -8.540671 -7.526795 2.152266 -4.946297 5.129424 8.254564 -9.4316225 2.848882 6.5500526 5.1400094 0.5818618 1.6538649 -0.28567362 -10.920375 4.756085 -5.0073767 -3.8845208 1.2030619 -6.2017365 0.13028018 -1.9949756 -1.16192 5.958824 -3.9152339 -4.9560213 -3.1911612 -0.74636364 2.4930117 2.04879 -2.075415 4.3864517 0.05981732 2.8407722 1.3385317 1.0079858 -3.3721213 1.2012104 -0.9086062 -1.4556193 -0.1896165 -1.517156 8.677839 -5.180878 -3.3742957 3.59308 7.0321293 0.66214454 2.3649383 3.3019333 0.4112978 -0.9441954 -5.81826 -3.172123 -5.031354 0.7770757 1.1645136 -1.5746119 -0.34427756 -0.97966266 -0.11440304 1.8777287 1.8621842 2.2745454 -2.532926 3.1652706 2.823238 -1.9393204 -0.7210861 2.93729 -2.6865234 -5.23506 -4.6570706 4.580473 9.799142 5.7320833 1.6675129 -7.43548 -2.4717727 1.00648 -0.975228 -3.0938168 0.7011997 -0.2488744 7.0469637 -0.3526434 0.046339106 -5.0212264 -2.3435273 1.4286711 1.0995691 1.8125001 3.5079055 -3.5315402 -5.8149867 0.5845927 -2.6283813 -1.7784634 -6.1056733 -2.4194055 4.396886 -0.4421299 0.7025029 -5.3428698 3.4250474 0.13166623 -7.7588525 -1.1176213 -3.6279712 -0.869139 5.4746175 -3.5627332 1.3056682 -1.3493226 -0.1068852 5.306417 2.7882445 -2.128639 -5.249658 -6.151155 8.9352255 -3.0710087 3.0151753 8.074951 -0.1739847 2.4098532 1.1998994 -1.725673 -5.6880713 0.8367326 1.9341047 1.809858 -1.9928545 -8.859627 3.0292795 3.3877573 -1.4249007 -1.0713007 -0.26054972 3.0098138 11.792145 -4.563385 -1.7007352 3.9705493 -5.9076405 0.41972995 8.5689335 -5.355365 -8.437217 -0.7435673 -0.5973936 1.6518716 4.099051 1.1020223 -0.6773006 -3.498083 -2.1547112 -0.6794853 -4.0035806 -0.56043136 6.969061 -2.50286 10.287671 4.076554 -3.9930887 -7.020218 1.7758168 0.8738235 6.6360497 -2.4311442 4.780328 -1.4583087 8.530739 0.6259571 -6.492247 1.3072358 5.926317 -0.41545564 -6.6663795 -3.841449 2.6797488 1.6907243 -7.3124905 2.5057766 -1.0885189 0.17753531 8.204056 0.04445032 0.15132946 -1.9738566 -10.010794 -0.60829693 3.6937957 -0.844465 -1.2552948 -3.1440165 -1.8387554 -11.512144 2.7948499 2.6055722 1.9265418 -0.06208758 1.0761882 -2.5048308 7.742753 3.7874367 -3.9527555 8.547905 1.2813655 2.6987853 3.2835293 0.84850365 -1.6736966 3.3257258 -0.89114034 -4.5209007 0.9908939 -9.416191 -4.675909 -3.3357046 -5.760444 0.5216082 10.5744095 -5.0456476 1.7163707 -5.2380576 2.6599743 9.523302 2.1080806 -0.7083792 -2.7206526 2.0129058 -5.85757 1.4845202 2.0088046 -1.8435149 2.5255678 -6.8297253 -2.7870336 1.3651153 0.3609092 -2.6583357 5.678049 -0.9971941 -2.3990386 5.6304364 -0.7368938 7.761996 4.7739544 -1.1121901 -6.594079 -0.8545068 2.6119523 -6.1538243 0.87391335 -5.9278426 1.7130657 -4.3324375 -3.8133285 3.0814667 -7.544813 -1.5053847 -2.125269 3.4382749 0.9525372 5.5400834 1.427063 -0.69384223 1.5412071 10.744866 9.566029 -5.3652987 6.068285 5.5551605 4.0025935 0.6466494 -8.102283 -8.989003 -4.5439115 4.967877 6.530652 -4.516361 5.920497 -1.0345945 3.2384813 0.8698804 2.4962757 1.3411671 5.767558 -2.7064815 4.3604293 -1.9263589 1.9974931 0.10687205 3.3319607 2.89042	4-(4-nitrophenylazo)resorcinol is an azobenzene in which the phenyl rings are 4-nitro- and 2,4-dihydroxy-substituted respectively. It is a member of resorcinols, a C-nitro compound and a member of azobenzenes.
21145092	-0.1288395 4.451524 0.6208313 -2.1414127 -3.4749808 -6.2420006 -1.199348 2.126036 -2.7006907 2.364329 3.3671854 -3.9078362 -0.26247942 -0.22996625 -0.5496923 -1.8225458 0.05671499 0.07531372 -6.4599395 2.2008932 -4.183501 -5.03009 -1.6702309 -3.3832343 -3.0874133 1.36882 2.7834508 3.7325647 -2.1961396 -4.1085978 -1.1375197 -3.7920656 -0.68823284 2.806505 3.4962533 3.8257446 -0.4007977 2.723919 -1.0769908 5.062193 -2.373982 -0.5695275 -0.19099212 -0.069079414 -3.4484172 1.8373784 0.74761105 0.9507814 -2.8319292 2.6304812 5.039281 1.467886 2.1663172 1.9304508 3.1048872 0.80461776 1.0309211 0.64825946 -0.9135104 -1.1352321 1.0560718 -3.0984354 1.9139754 2.1133277 -2.5876179 1.7717913 3.5626113 0.9945261 0.8384767 -1.0144358 2.7154722 3.645442 -3.5737958 0.20647639 -2.396378 -0.65437084 -3.343265 0.26854014 0.44717774 2.7321146 -4.116843 -4.099988 -0.22946747 1.6955925 2.2107053 -3.6278713 0.08014833 2.128627 2.363838 0.5384156 -0.2437154 -0.4400211 0.019697934 2.261383 -0.72067016 2.580336 1.0397063 -1.048098 -2.8280554 -0.781209 2.8010736 -0.5188405 -2.9887717 -3.8397179 -0.8898109 -2.2767148 -2.9760153 1.3148495 0.636742 1.4245975 -2.173481 -2.2770255 -3.596495 0.24166285 2.001942 -0.26963392 -0.4999582 2.2896132 2.0461128 2.588335 1.9981413 0.19137168 -2.6502237 -1.0809586 0.38587528 -2.5410829 4.612725 5.340759 -1.8399099 0.53952694 3.4099371 1.0671314 -3.4845243 1.6462091 3.1418312 -1.3609365 -0.26587757 -0.9631032 6.5350013 0.1962215 -0.35215986 -0.83813465 -0.46845418 4.1863003 5.185526 -5.227532 -0.1342431 2.5573838 0.07758495 -0.16064303 0.5887382 -0.118022405 -4.696308 -0.4532156 1.5074186 1.1539261 4.144137 2.1511362 3.7429721 -0.6972878 -4.886682 2.4950726 0.14568926 -3.1621969 1.6000019 -2.3752263 4.7065034 1.2555821 -1.8799416 1.2639828 -0.70047224 4.738934 1.515008 -0.84548044 -0.9792009 0.5087226 5.188466 4.330997 -1.2348351 -5.639996 0.9836179 -1.1126531 -4.740948 1.0757089 1.3010757 -0.24032685 -2.6463034 0.54125726 2.9098067 1.8345153 3.7069387 4.924151 1.9725863 -1.2044749 -1.1976993 1.909634 2.5759254 1.2349869 0.21109876 -1.3010405 -2.9837213 -0.22911936 1.7707059 2.325315 1.8088298 -0.36583483 0.9256444 0.59791243 3.7440388 1.7321968 2.1731808 -0.06117724 1.1798774 0.032871485 1.1197187 -0.30745578 -1.8737947 -1.4659551 2.8165848 -1.0641326 -0.3889864 2.7104516 -1.5237758 2.198243 -4.3743258 0.90796643 -1.392159 1.5164043 -3.2312062 2.8370075 0.46314257 1.9643605 -1.8835752 -0.7024737 2.870539 -2.1815126 1.9592196 -1.6628753 -2.7494965 -2.0771773 0.54462886 -0.50611156 0.22328436 -1.8668474 3.6881993 -0.5707439 -2.2421272 0.5145059 -2.0853634 1.5391276 3.804983 2.029573 -0.17142773 3.3516703 -0.74001914 -1.0578591 2.9127154 -1.4828423 0.0810262 0.32680136 1.657954 -3.9285598 0.017032105 -2.059479 -0.7279101 1.7392315 2.296283 0.5730876 3.3516192 -2.4164271 0.055375785 0.31659707 -0.50444615 1.8101717 3.4117022 2.4824166 0.15666337 -1.6171889 -0.11428562 -0.121696755 -2.6398323 1.713393 -0.15943383 0.7114856 3.874126 -0.15954944 -0.48525727 0.65781736 2.4132822 1.064636 4.2391686 -0.32964045 3.2309272 -3.7511961 -0.8990277 -2.8073254 -1.6092778 0.12995091 3.326248 1.2155228	(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate is a hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid. The major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a dioxo monocarboxylic acid anion. It is a conjugate base of a (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid.
129011074	6.6062984 6.0467734 -2.2528687 -1.8116103 -2.4927218 -4.591753 -7.0593443 -1.1612954 1.7980381 6.818284 4.052204 -4.1258483 -1.744678 10.512363 1.3317454 1.3391052 9.367604 -1.2878525 -5.6224165 6.085027 -5.649863 -6.017756 -7.8721476 -1.8294901 -7.2185755 1.9380132 1.0750436 12.363784 -0.06337983 -3.4034007 1.5318667 2.702623 0.23192391 5.1781635 8.715133 -1.6863703 -0.42975235 3.2077382 -4.5059295 -0.6843595 -5.7119603 2.2795131 11.159339 1.4477168 -0.22539878 -3.401707 4.082845 -2.7231271 -3.0494695 4.018706 5.0263586 -3.7410138 4.1024556 -1.2426348 1.0746455 5.9771786 0.6155226 5.0195274 -1.8896235 0.6441703 4.8499484 -5.1225314 -3.6717756 7.5974364 -2.8955777 -2.8890703 0.87281096 3.9915462 1.5156789 -2.6647832 -3.941215 3.231416 -1.7856781 -1.4298885 4.4087806 -5.432429 -2.1299846 8.42952 4.3056145 3.462445 -2.2817402 -2.6086962 -0.0025125714 5.9989305 2.3588302 -6.5363336 4.1463804 -4.453048 9.721963 -5.469411 3.7912073 -2.715415 -2.832477 1.9060824 -3.007266 3.426408 -1.9186071 0.14029783 -4.427166 -1.6463691 0.44501835 -8.017423 -8.845874 0.63428056 8.106631 3.5823517 -6.3483663 -5.8716354 -5.5523915 6.1801195 -5.911495 1.1531966 6.3324237 0.13272104 6.649928 -6.3842025 0.26398736 -0.70752525 5.798002 6.0893335 2.191298 1.7349914 -3.3972416 -2.713504 6.9645753 -8.296314 8.140579 2.821109 -4.3639016 6.3822966 2.7386386 2.2514458 -8.115901 1.4192555 8.864439 2.7474551 6.0439496 3.261941 4.670834 6.8314815 -4.369062 0.17453828 1.2284256 3.9848697 0.13666299 -1.3031383 -4.4254656 5.117094 -4.545072 1.5422338 -1.5958725 -1.4946543 -4.4634423 1.6167111 3.8016586 -2.6461444 5.3335743 2.7610617 4.0006933 -3.3489594 -6.655752 0.93666863 -6.313573 -2.31795 -9.235271 -3.5610406 7.809177 0.6292707 -2.7306728 -3.3479018 -2.4754226 0.96226877 2.6868992 -0.31651288 -2.0262804 -2.050255 -1.6402247 6.165418 -1.099937 5.163114 -0.7808889 4.8706675 -5.757739 -1.0617706 4.8000727 -1.4392802 -0.24216905 -1.4574828 2.0946946 2.113215 6.0236163 4.464835 4.14661 -4.6263375 0.41165656 2.7260213 4.261536 -0.5635914 1.8453047 3.5693483 4.4436083 -1.1926563 4.2719126 5.7807856 5.172877 5.8832936 2.0967228 -1.1604444 0.98665845 5.943812 1.2126819 0.016878203 -4.0049458 -3.5284789 2.02974 3.5569155 0.443942 -4.279388 -2.262463 -0.6860707 5.437868 -6.6048727 -2.5788667 -0.2049357 2.2372754 -6.678782 -2.360638 -1.3807833 -0.39045763 3.0834692 -1.5166833 -1.7080301 6.3679194 -0.46479297 1.4403168 3.6238642 1.978787 2.2083747 0.854548 -5.6413484 -5.3612747 -4.3983574 -4.600434 2.028494 -4.762417 -1.3198066 0.34976584 4.6411333 -1.2461978 -5.2826858 2.5067408 1.9414811 -1.0330198 3.3075283 -0.31253684 6.8990426 5.639862 -4.606939 0.28853863 0.551277 -5.7975216 0.9574958 -4.78831 -0.41074735 -6.7921915 -4.442668 1.1399121 -1.933545 4.1717715 1.0632012 -1.5864048 -0.6421014 -3.8530467 5.7616663 7.0163093 -2.8487835 -1.3118407 -1.9819077 -2.4495811 -5.975521 -8.409903 -4.651385 0.30938154 1.3999912 -0.26666558 -8.212615 -9.836036 -2.077822 8.164633 3.058292 0.11169784 -2.1220398 10.935743 0.8496311 -1.871234 -9.1781225 2.6925845 -3.801737 0.7047043 5.60288	17beta-hydroxy-5alpha-estr-1(10)-en-3-one is a 3-oxo-5alpha-steroid that is 5alpha-estrane which is substituted by an oxo group at position 3, a hydroxy group at the 17beta position, and which has a double bond between positions 1 and 10. It is a 19-norsteroid arising from successive oxidation of dihydrotestosterone at C19. It is a C18-steroid, a 17beta-hydroxy steroid and a 3-oxo-5alpha-steroid.
16114920	-1.858044 2.87334 -1.4433537 -1.8070214 -2.2270699 -6.9569173 -3.081988 -0.5956215 3.2036815 2.0093963 4.72832 -5.8314385 -1.9744933 11.596515 4.5106187 1.0321288 6.642091 -1.3817251 -13.347032 4.705962 -1.9869976 -10.048612 -2.1809056 -1.8208164 -2.9415715 0.73567504 -0.39292008 8.356238 0.32318106 -4.0697136 1.7814416 -1.398931 2.5608106 5.865467 5.8146667 1.2151935 -1.371908 4.2381215 -1.6586463 -3.4497669 -4.0037937 3.2993815 2.1964998 -5.9389424 0.76421624 -4.5462785 3.4423604 -1.6892132 1.8135515 7.6275735 5.2304044 -3.9803858 5.171946 1.303483 2.3749266 4.430256 -5.808934 1.1979183 -2.8971772 -1.0247818 0.7773608 -2.3006907 -2.8106875 6.8638816 -2.0842607 -3.5406826 3.5196033 4.4227686 -0.1857937 -0.5740776 -0.45364612 0.98303807 -4.356394 1.3114891 0.2994514 -4.1806126 -7.185291 9.498316 5.017845 6.058347 -1.9281265 -3.419786 0.065113515 1.971803 1.6012003 -3.0583515 1.9614635 -4.391971 8.954063 -3.4426308 -0.85655636 -2.1309366 -0.4046222 -0.11690588 -0.0010966808 2.564501 3.0290735 2.7670007 -2.0485773 -2.9558177 2.4529958 -7.3101344 -7.7035065 -1.137717 6.9891005 4.0834384 -1.3432122 -5.648306 -0.8182476 3.1710923 -5.069164 -0.7566797 0.33668774 -1.6148752 7.921595 -4.974605 1.2079748 -0.19089046 4.4348235 5.196737 3.4545267 0.6870178 -4.8506007 -1.7253865 6.8578763 -10.109274 7.9020042 3.2285872 -6.1486616 4.5230436 1.7779924 1.6529907 -8.980319 3.3221128 12.187266 5.3712616 1.8213876 -0.40714842 5.4276032 9.025939 -3.6616783 -0.36686805 -2.2964778 1.8416913 7.393307 -4.5237517 -4.593367 3.0812001 -6.915538 0.39833567 4.381339 -0.2655122 -11.96165 2.7506175 -1.0817214 0.8191388 8.491252 1.6215142 3.3878613 -6.836764 -6.1084414 1.3668413 -2.3043408 -2.1048496 2.371654 -2.3077493 12.174487 5.933806 -6.781136 -4.4879622 1.8407911 5.3975105 4.0610576 -0.9011067 -1.0926886 -2.9180942 3.1146023 4.2101583 -2.3234 3.6984994 -1.1063639 0.19447732 -8.194046 -2.2069676 2.1869268 -3.4747002 -4.8849764 1.772328 1.2337574 0.83364695 3.6750631 1.1155424 1.6365635 -0.09028399 -0.19006073 0.31761402 4.6339536 -1.9689994 0.07593399 1.4484835 2.7705877 -3.189175 2.6719644 5.56164 1.3861089 0.5463218 0.09796122 -1.5576298 2.8800187 3.0473077 0.7409817 3.2689753 -1.6457864 -3.6190064 1.8485434 2.6333547 0.033221148 3.4697368 -0.8542676 -1.7310342 2.633678 -7.6306667 -3.2069027 1.2844086 -3.7490256 -5.1865683 0.8993672 -1.3183173 2.3388197 -2.3982935 4.49322 5.2530103 3.0996814 -1.3765378 -2.6645694 0.45431912 0.9926834 0.26572162 -2.9100714 -5.252055 -2.0129933 -2.5541165 -5.1698084 1.2471691 0.97421414 -2.0246613 1.577575 0.1055098 -2.0146823 -4.318356 2.508722 3.8161457 -0.46494317 3.0998597 -0.41217142 2.7990506 2.6313722 -5.24245 -0.33197647 -1.0775536 -3.958601 -3.9388175 -4.405436 2.1321883 -4.902603 -0.43839857 0.9679099 0.22896776 2.250184 1.4928257 2.4486105 -4.1569657 -0.19572653 6.3325477 8.551897 -0.060345847 2.401141 2.9570856 1.240886 -1.1409718 -8.682337 -5.5254426 -3.156833 5.468225 4.1058455 -6.327929 -2.28982 -1.2632284 8.032858 2.381719 -0.19456926 -2.1057663 11.236447 -0.5239434 -0.28469288 -8.445514 2.4510977 -2.7046306 2.8675797 5.85976	Monodictysin C is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8, methyl groups at positions 3 and 4a and a methoxy group at position 6 (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of phenols, an aromatic ether and a secondary alcohol.
5281303	5.234358 6.864476 2.8061442 -6.292677 -12.319544 -17.687582 -9.940451 -4.8626347 9.590268 10.041562 12.575507 -4.1328173 -1.0242467 11.104416 4.539409 -3.5514512 20.32382 -4.5938587 -24.332544 9.743576 1.0240576 -21.45755 -15.423157 -0.46318248 -15.365075 -4.2063203 -0.078284726 18.986494 0.28931352 -11.139863 4.5497303 -4.967079 -1.2366905 12.552501 19.254364 -3.023857 -3.9233594 15.45518 1.7390652 -4.0558233 -8.027795 12.452082 12.743281 -8.598335 -0.16361731 -10.877414 -2.7871351 0.4835725 -3.5514865 11.226031 15.746084 -13.088907 8.992213 3.339988 9.192176 13.738139 -10.3895 8.711314 -5.926051 -2.8180563 11.852229 -11.4053135 -7.681368 27.756002 -9.370418 -2.015908 9.547496 6.5522113 8.344586 -4.0221767 -8.847523 4.9295397 -16.49599 3.265595 4.0151296 -1.9576014 -17.1774 20.78526 3.037769 14.336677 -10.917645 -3.35647 -1.3004354 16.275484 3.5005996 -13.36397 3.3039253 -6.098862 18.746176 -4.371927 2.9756997 2.4874225 -4.7637105 5.684652 -8.5099535 3.9989078 7.3146305 4.003359 -4.5873804 -8.556301 7.865972 -13.841485 -13.959948 -2.4305706 12.5879135 9.379764 -0.8309858 -20.674524 -5.60592 14.250685 -6.2477326 5.8719034 0.9337169 -3.1274378 19.674747 -7.644125 -3.1138308 1.8548452 12.805998 9.767013 3.0436852 3.8620043 -6.195413 -2.966661 14.362251 -27.732328 21.090364 6.9766803 -5.4651446 13.672779 0.25555646 4.499803 -18.297894 17.62829 23.569208 7.364203 4.080463 3.426786 20.390108 17.244585 -3.2321353 -1.3534259 -2.740958 2.3164344 11.955613 -16.186234 -12.00437 11.282014 -9.914303 -4.3533907 -4.0261936 3.8808193 -13.592431 6.2495594 6.377346 3.7434597 10.193112 10.501758 17.12342 -10.181357 -19.600248 1.7666988 -3.3282976 -7.5543017 -7.8351946 -1.382894 30.968176 15.101059 -24.977558 -2.6758118 7.9329796 17.20655 3.2937145 4.2555223 -7.809186 -2.890053 8.51536 14.841184 -3.207168 0.7692519 -9.082459 3.6029997 -19.39048 0.15921408 3.0228848 -0.99607 -14.989425 3.2028267 4.671485 1.4748335 11.228955 5.2510242 2.7164316 -3.4211955 10.268156 0.08826023 19.76108 -1.3731511 5.8125005 8.255321 -0.8319036 4.019873 3.2401261 18.935268 6.316616 0.8540481 13.151799 2.14449 7.4933963 12.049753 0.7164326 -6.1364393 -8.532067 -17.162498 2.6269116 7.084236 -0.55070084 -1.1647196 6.0532103 6.7798786 5.3734627 -7.027874 -5.348414 5.775154 -6.5203733 -9.302568 -6.2321644 5.6398993 5.2990956 9.831737 7.1239448 5.8854856 2.1453385 -1.3330961 1.420177 5.4513493 3.2978134 0.10353032 -16.278759 -13.283843 -2.7275312 2.3970177 -11.839428 1.7706996 -3.9504564 -8.856879 -2.730905 0.17777982 -11.891507 -11.940348 4.268341 1.347825 -5.7199845 0.87760615 4.6153455 12.234161 0.23798965 -9.18124 1.7650286 3.0944633 -12.361407 -3.992694 -2.2733116 -0.36663297 -3.0212388 -7.5543246 -0.1805023 1.573191 8.774011 -4.796073 0.9201822 -7.9738035 0.84804225 15.007513 14.271125 2.2387464 -0.4747252 4.6524034 -3.8389215 -0.4337756 -18.589357 -3.8654854 -5.7211413 8.40727 2.8285174 -9.624936 -11.572106 -2.8562148 13.510058 4.8452573 13.939705 -4.5988436 27.123672 2.4124203 -4.9435954 -23.39213 3.8197088 -6.3423886 7.097985 15.084839	Azadirachtin A is a member of the family of azadirachtins that is isolated from the neem tree (Azadirachta indica). It has a role as a hepatoprotective agent. It is an azadirachtin, an organic heterotetracyclic compound, an acetate ester, an epoxide, an enoate ester, a cyclic hemiketal, a tertiary alcohol, a secondary alcohol and a methyl ester.
119	-0.23579717 1.307007 -0.8748012 -0.8921803 0.8672336 -2.239159 -0.8218149 1.9560193 -0.84397465 0.8934258 -0.10478528 -2.1185832 -0.62253916 -0.7853732 -1.3474417 -0.78617924 0.5761075 0.04735038 -3.1248107 0.783873 -1.1756247 -1.6630509 -1.1952629 -2.70938 -0.042174965 1.2354424 -0.08097133 1.4219198 -1.1557996 -2.1261134 -0.34259206 -0.9502886 0.92930305 2.3408732 0.82359165 1.3478479 -1.3304063 2.795277 0.25464794 2.3054376 -1.0552453 -0.3964022 -0.26384377 -0.16046594 -3.3335 0.40869188 -0.7084557 1.4546922 -0.4156991 1.7980688 0.24556655 0.5813579 0.99830294 1.9828478 0.38220343 -0.5714949 1.1466026 -0.56089413 0.14178565 -1.9811451 -0.40924644 -1.430063 2.2331262 2.205596 -0.8605039 0.36903423 0.8168685 0.61018 0.47930074 0.47580123 0.96396923 1.5563078 -1.9306843 0.38568464 -0.8912016 -1.0413804 -1.0643741 1.1315691 0.89339775 1.4747725 -1.6649214 -1.5534098 -0.66663015 2.204625 0.9006366 -0.7258594 -0.11647548 1.6064985 2.4678524 -0.8035732 -0.61245817 1.4518571 -0.06018485 1.0238199 -0.68722886 -0.17031097 0.0848321 -0.76862186 0.3703486 1.0705793 0.78201896 0.6560139 -1.2972742 -0.87394387 -0.9538682 0.25081095 -0.04495175 -0.07313817 0.5792256 1.6899402 -1.2192863 0.23826654 -2.0674083 -0.57862973 0.30679992 -1.03466 0.7494238 0.99183714 0.41048798 2.0259578 1.2899697 0.7354711 -2.3562527 -0.25119692 -0.099808134 -2.0189352 2.034991 2.1763873 -0.20446718 1.2106084 2.5079534 -0.804356 -0.8893877 1.4599397 1.983432 -0.1581271 0.06956126 0.75010395 4.8424306 0.8777261 -1.0037564 0.15977281 0.37056822 2.0826354 2.8051646 -3.7088547 -2.4204545 3.3097618 -2.896715 1.1077791 1.3253846 0.11916898 -1.8619256 0.6154813 -1.0000342 1.2345201 3.5242448 2.4369202 3.4366755 -0.65179676 -3.3860383 0.18022408 -1.6776072 -1.633553 0.9262339 -1.4413366 3.3031936 1.6931549 -1.2652658 0.9863441 0.8737687 1.1457343 1.039549 -0.1011208 -0.09468557 -0.5981132 3.7992477 1.8308388 -2.8082156 -2.8288565 1.2529422 -0.89874655 -1.8400786 -0.009110786 2.8989358 1.6404241 -0.7496654 -0.24050674 0.831993 1.6065421 2.9568393 2.5406413 0.09845529 -0.80439067 -1.4138933 0.9598674 0.8049789 2.0303502 1.257158 -0.62527794 -2.4812624 -0.7977548 1.0732629 1.8521403 -0.2740871 -1.0768906 0.32281992 0.662419 0.41769743 0.81300545 -0.3056562 0.8928101 0.5142132 -1.9115242 1.5991745 -0.23865876 -2.2669847 -1.5752493 1.6647145 -0.18546236 -0.4592598 1.3740858 -1.4497136 2.3830028 -3.8513546 -0.40110537 -1.4318094 1.1885986 -1.6325107 0.82639027 -0.060521267 0.586741 -2.1453023 -0.75587994 0.029749725 1.3973415 2.8106318 0.20280598 -0.78886044 -0.1099353 -0.16397475 0.15210554 -0.05796604 0.9152049 1.2175734 -1.4905972 0.6161239 -0.12752849 -0.92351604 0.6004964 2.5977144 -0.06938982 -1.2462221 0.6395795 0.09352017 -0.658708 2.0386202 -2.6557693 -0.64593333 -1.1801087 0.83208805 -2.2362983 -0.23967247 -0.5952964 1.100199 -0.08284584 1.5297711 -0.95170045 1.5414455 -1.0672187 -1.7074934 0.98373884 2.0512958 0.9291753 1.1714228 1.8983408 -1.1211505 -1.3284107 -0.6366034 -0.3912516 -1.4376187 -0.8143277 0.6293969 -1.3324023 2.175687 -1.132333 0.46311656 0.24535693 1.5674688 0.061974958 3.2171667 -0.81954265 2.1366553 -0.5953624 0.23016097 -2.800736 0.7644423 0.06798538 1.5867109 1.9852135	Gamma-aminobutyric acid is a gamma-amino acid that is butanoic acid with the amino substituent located at C-4. It has a role as a signalling molecule, a human metabolite, a Saccharomyces cerevisiae metabolite and a neurotransmitter. It is a gamma-amino acid and a monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a gamma-aminobutyrate. It is a tautomer of a gamma-aminobutyric acid zwitterion.
5312930	2.2647307 2.6226969 1.2669463 -7.0445275 2.063087 -5.1219754 -1.5586754 6.695555 -5.520149 3.303706 4.6674542 -9.27531 1.371608 -4.625344 -2.319605 -4.476774 -1.2960914 5.3664923 -8.669695 -0.5836655 -5.162178 -5.0631742 0.3146475 -14.388955 -1.5053457 8.320435 0.99441653 8.292526 -6.140884 -5.990013 0.15579659 -5.4355288 0.18390217 6.248863 5.2394176 6.7889924 -5.478468 15.494716 -1.8927797 9.263682 -3.3944588 -8.444866 -0.0792039 -1.7744944 -10.634682 0.049023032 -2.8788009 2.9216166 -0.95264614 6.7728467 6.9687953 4.0568566 5.633426 6.7850924 4.553498 -6.9310727 1.6360252 -2.0580442 1.7037841 -2.7315717 -1.9655541 -11.215206 1.0300008 12.398167 5.4563565 0.5580966 -1.0552964 -0.68192303 3.6487353 -1.7695103 0.59152234 -1.7576505 -4.582053 6.143387 -1.8762946 -0.6024794 -1.5443591 5.169236 1.4367908 1.5843261 -6.9035525 -3.5160058 0.14281929 7.5459247 2.902068 -0.9207967 2.085026 3.4411588 11.191223 -5.9661636 2.404316 7.7658596 6.054593 0.025975943 0.76942545 -1.3485525 1.7108161 -1.4733082 4.6985784 7.3115144 5.2162857 4.1847653 -5.5812984 -1.3624438 -9.5458145 5.3660192 1.1070945 1.0472083 3.8198273 9.627948 -4.330979 6.402682 -8.823125 -1.6093398 1.0962195 -1.080994 -0.024906218 4.653782 5.2053056 10.172446 11.311092 3.784866 -7.46788 -1.8078346 3.3413613 -14.061852 7.2395263 10.325518 1.3137931 5.8061795 11.715261 -7.4862704 -4.594106 4.7351127 7.13497 -2.1952667 4.9278483 3.2523227 14.969522 -0.30946067 -6.8562236 1.5868766 -0.20772918 5.778104 11.168718 -15.803037 -6.0966396 10.818157 -7.496527 2.0648642 3.4519296 -0.29476577 -6.741673 2.6106367 -5.80585 4.281405 6.957818 10.297889 15.15706 -0.8366113 -11.152362 2.4093778 -5.7132893 -7.7710896 7.326366 0.33785042 6.5220323 10.101879 -5.28509 7.434726 4.014472 8.60272 -0.23696065 1.4757192 -2.4645884 -0.45049578 14.523854 5.6973505 -12.832599 -13.435554 2.5577497 0.5607293 -5.967219 1.6528146 8.27744 5.2854795 -3.893048 0.7159298 4.882943 9.568028 3.8195746 12.648805 -2.5637782 -0.77146137 -1.8286617 1.495825 1.9188746 7.738912 5.7799435 0.8265661 -9.139925 -1.243913 3.4732742 4.153613 0.85411626 -8.851918 1.5305879 0.8709723 0.17491107 1.3603307 -4.158454 -0.7516813 6.070696 -10.136244 2.197279 -1.7197605 -8.739421 -3.3895307 8.986142 -3.6503518 -3.6830118 7.8526273 -6.5664854 5.689452 -18.625025 2.9797401 -4.9266334 1.515409 -7.572766 7.320641 0.19687864 1.8981712 -6.971238 -4.997049 0.25763804 1.0256141 11.507945 0.5254706 -5.1771574 1.4093024 -0.68718994 -3.1494842 2.383466 -1.5832995 3.0236871 2.0325065 3.2299428 -2.4579105 -4.9111457 6.6835194 7.253192 -1.0047339 -2.6635551 1.7969223 0.6623857 -3.047886 6.8744407 -7.347586 -6.957911 -5.65736 1.5240756 -7.509811 -0.49742344 -4.4660754 4.987899 0.09708012 0.94687176 -7.7729793 7.338874 -3.8441615 -6.049888 -3.5831482 3.3108041 4.198858 -0.09657935 10.448453 -5.4660683 -4.5663757 5.7888618 -4.7033772 -6.5046816 -0.621886 -1.8424609 -3.6138837 7.7287025 3.6006908 2.6238296 -0.66204935 6.7800093 4.8159924 9.839914 1.7843281 5.5579705 -0.07974726 3.2627304 -8.138415 6.994136 -0.97269493 5.505009 6.5715966	3-oxodocosanoic acid is the 3-oxo monocarboxylic acid which has docasanoic (behenic) acid as the parent acid. It derives from a docosanoic acid.
447693	3.039238 11.397056 4.964496 -12.317302 4.426562 -19.962818 -5.6344695 8.961242 -4.6263013 7.7175283 12.022402 -15.795364 -2.7188725 -0.8069496 2.0761719 -9.108585 -0.7228203 5.530388 -28.553265 5.616708 -14.169207 -13.5145645 -4.050362 -24.338747 -9.191305 13.124447 2.4820848 16.587973 -11.398554 -10.825595 2.3883708 -9.057563 -1.097826 15.445318 19.03211 11.613124 -10.919357 27.492142 -4.2635274 10.781619 -8.249787 -14.386312 -0.51358914 -0.86012113 -18.420261 -0.66707873 -3.2411056 7.2840686 -2.684712 21.863241 14.758524 7.3209105 16.137156 10.253674 13.530864 -9.655559 -0.46275583 3.7753835 -0.79787606 -8.01066 -0.5593578 -21.765818 2.8885915 22.930012 5.9047236 0.94622576 1.3293828 -0.9990592 5.510952 -7.061739 0.6910789 -2.0508428 -10.320207 11.121998 -4.3217187 -2.2517486 -10.7258 16.418722 2.7990644 6.1077094 -14.268778 -6.5121403 -0.16961133 14.5249605 5.533209 -2.4778812 6.930493 6.6962028 24.525225 -11.461581 4.6419635 9.557658 7.218095 -0.8075168 1.5952237 -3.3726587 7.803133 0.4480764 7.5389943 12.77225 10.673394 8.482515 -14.98984 -0.5419532 -8.727502 10.148688 0.60590225 3.2038229 7.290011 16.456453 -15.091406 10.961178 -10.977878 -5.294761 8.78033 -5.4049206 -6.3867445 10.522337 13.995319 21.963755 25.183931 8.430361 -17.15377 -4.230299 11.894889 -33.177616 20.185284 20.76378 -3.968789 14.507604 19.311628 -10.406173 -10.254835 14.778393 20.088346 -3.6470191 11.6255 1.4924446 27.97243 4.5451493 -15.639109 1.9040514 3.8190432 9.555016 30.17277 -27.966654 -13.160406 25.494005 -19.193085 2.222324 10.771423 -1.012047 -12.345073 5.4321923 -9.521006 9.235489 16.642553 20.934484 33.08021 -3.048288 -23.880981 5.091654 -13.850792 -11.451997 16.0412 1.5317613 22.868145 17.048195 -12.923777 11.483107 11.494358 21.442251 1.3376055 -0.6857577 -6.444449 0.31141192 30.475044 16.189863 -22.452656 -24.00826 -3.2025256 7.018702 -13.47018 3.6960745 14.055916 8.224285 -1.4745901 -3.0817742 11.500004 15.238633 8.175733 24.607725 -2.6758718 1.9533789 0.22532076 4.42558 4.298931 12.081018 9.659525 2.527526 -10.6105385 -4.7292676 10.199753 12.376578 6.2998414 -12.101787 -0.74914515 0.9875656 1.2028066 5.6149416 -7.06982 -3.053051 4.8964267 -17.315435 -1.2544203 3.2736535 -11.914217 -4.5168543 14.793701 -9.964661 -8.256692 9.600598 -9.527041 12.110813 -30.839104 -1.5286157 -13.324723 3.2223806 -8.079116 16.214846 0.11856249 5.9557896 -7.33449 -6.165273 1.0127374 -0.22205943 24.396193 1.0469232 -16.331194 -1.9724443 -2.8760886 -7.4150434 6.0084624 -5.3841023 9.803593 8.388601 5.632545 -9.640324 -8.67424 12.661249 10.929725 1.4310055 -3.3564808 6.777761 4.5849757 -3.1302385 11.261391 -18.585281 -14.730795 -5.8137608 1.104151 -12.4665575 0.326619 -7.472504 10.090073 -4.4338527 5.450886 -7.212867 16.899923 -5.5169063 -8.412984 -7.331314 0.78793836 6.2444882 10.109673 25.100237 -6.887396 -9.555006 17.467127 -5.147759 -9.471885 -2.2707574 -4.393761 -0.18455902 23.01636 2.3784947 0.984204 -3.1450117 18.57129 12.257493 18.057346 0.31146014 20.113115 -2.6399992 7.6284294 -17.637741 6.7998257 -2.1505296 12.32391 9.616723	1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine is a N-acyl-beta-D-galactosylsphingosine having a sulfo group at the 3-position on the galactose ring and stearoyl as the N-acyl group. It has a role as an epitope. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine(1-).
45266863	-9.636073 27.247871 11.671903 -9.852759 -11.503534 -61.90461 4.7072973 -3.1424818 28.319944 14.286997 7.9086423 -15.989384 -25.387102 11.675983 10.323017 -0.94415164 18.877136 -23.874058 -70.36496 38.481415 -20.564411 -56.741188 -37.044662 -19.110014 -21.42563 9.600196 16.553253 24.75892 3.3604484 -24.57307 11.752021 -18.521635 3.4261122 31.645344 47.05684 8.732522 -17.946795 33.355755 1.0177093 3.5918732 -33.88564 18.67949 4.5803447 -1.0505253 -13.562809 -0.41450748 -3.4935138 25.419214 -15.322374 59.752792 29.519617 -8.038532 29.514566 12.623812 39.120678 6.3962116 -4.5014277 41.619747 -10.101674 -10.523056 22.143559 -26.460777 9.940696 31.50371 -24.204033 -3.000207 25.421818 10.596902 0.6057929 -19.8232 2.2100766 16.132624 -39.327538 6.919327 -1.2471793 -15.864957 -47.133217 32.548985 4.847392 13.11392 -35.07727 -26.51393 -15.37856 13.441486 23.016354 -17.03916 25.496506 11.347979 33.23858 -3.591832 -0.98626447 -3.2805433 -2.1750202 18.198868 -6.9342523 4.18083 26.298498 4.8134956 -10.701585 -13.968153 34.104618 -6.038544 -44.568527 -11.79938 24.993408 6.0491195 -16.41584 8.716052 1.8694406 24.137762 -23.605156 9.478601 3.4338915 -4.550225 47.287632 -29.343231 -16.07886 22.214626 32.316265 25.37051 20.093842 13.049338 -36.040215 -11.849034 27.844793 -52.39202 46.582035 37.176 -35.776047 25.947252 1.0473521 23.37136 -53.505894 51.38966 67.7395 4.4410152 8.283877 -8.418721 65.784035 39.372948 -23.033518 -4.251332 7.9472933 20.565119 65.26026 -39.96901 -23.550228 50.492973 -31.592299 3.9380603 13.004697 18.808983 -38.399704 14.597047 12.156675 14.699878 60.263584 35.687656 60.175995 -16.131718 -57.03828 -4.662041 -31.013678 -3.7058368 11.239338 -11.225254 83.66073 21.082073 -39.88288 3.392701 21.849949 33.288406 30.1652 -9.233556 -14.504718 2.5686824 58.812523 52.654118 -16.619772 -11.270218 -28.197392 -1.0134033 -35.96397 12.88814 7.9393597 -2.3266518 3.2773514 -15.161501 18.6054 1.753034 27.837042 20.961275 13.5767975 10.903465 6.506917 23.774672 19.660913 7.0075417 11.330716 4.17345 -0.17157453 2.7419176 19.160204 40.14024 18.441788 -4.7776566 4.129355 -3.7431555 3.1253998 22.736458 15.493217 -6.721274 -20.517677 -7.1259646 -5.9413548 24.626177 -13.920688 -4.8671317 22.096315 -11.849924 -1.201455 5.2903566 -9.391298 36.465015 -27.57965 -23.893667 -27.35472 23.120426 2.264834 24.241615 3.5588508 11.053486 2.1689456 -0.010370076 2.615013 -1.0402311 26.227556 1.8028088 -48.415688 -29.02219 -2.5207589 0.8359772 -3.490377 -8.827217 27.911436 -0.21625403 -0.82083476 -16.972641 -14.862595 -3.0864434 20.421879 11.70319 -17.6186 20.316853 14.446449 18.340199 6.6777887 -38.388416 -14.914673 11.568448 -19.410637 -24.19842 8.0854645 -2.1319063 6.059279 -10.769583 23.123026 16.480053 36.398926 -16.455263 6.669014 5.245802 -4.3835063 6.8489404 48.331936 43.20772 -9.900291 -19.992489 16.520058 18.729618 -5.1911926 0.92512184 9.963092 4.5033326 32.472458 -26.320604 -20.458227 -4.36878 36.94071 6.586342 27.446398 -30.970665 61.83616 -13.490185 4.8921113 -59.182224 -11.551346 -14.027652 31.08647 18.939016	Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched heptasaccharide derivative consisting of three sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end.
102571765	6.25305 10.102252 1.1887965 -7.533638 -2.0608644 -7.613428 -6.729592 4.2243776 -9.519004 6.3443427 10.572921 -7.8688455 3.8328576 2.8280263 1.1980871 -5.7245655 4.3555083 3.7646222 -13.291729 4.2312875 -4.9668293 -5.931021 -1.9651625 -9.897928 -6.2561216 5.223261 6.410981 10.975507 -5.889779 -7.457566 -1.2190502 -4.901379 -3.8871546 5.822734 13.08047 7.4081903 0.17178962 6.3350887 -1.1506267 5.7008557 0.79771554 -6.781849 0.037152685 0.4163254 -8.077298 4.2425346 -1.3480968 1.3512082 -2.951192 2.1787586 7.824097 5.4916735 4.98841 5.746505 1.1810391 -3.9541008 -0.7531543 0.60976285 1.6128225 -4.620135 0.87935764 -8.590393 0.25481486 9.128763 2.8705072 1.1027274 3.0591407 -1.0255766 4.1686444 -8.051664 6.180939 -0.40226007 -6.812378 0.9089063 -3.481588 2.5022602 -5.2994533 6.5465713 2.6650007 4.2902107 -5.158313 -0.239308 1.9711647 9.350676 1.6047223 -3.0476778 -2.4392416 -0.023184903 9.563361 -4.3149376 3.0247076 2.8953075 5.625103 -1.8484554 -1.3256208 2.6526942 -1.5285524 -0.03929743 -0.94165117 3.2391124 5.329949 0.7016297 -6.064408 -3.5573175 -5.4366193 5.9091945 -3.4000654 2.7572248 3.1356041 5.9275374 -5.904049 -0.6548 -10.502166 -4.353202 -0.25674802 -0.3665496 -6.4769497 6.7716565 6.0325313 9.639479 12.5351305 0.03326441 1.4421412 1.7536743 6.3021345 -14.738574 8.697028 11.204704 -4.4825606 5.8780904 9.739403 -4.4210687 -4.4596906 2.302614 7.437359 -6.1665006 1.8961308 -0.05954403 12.718996 1.7111485 -2.0552163 0.83303475 3.1861165 6.388298 8.591166 -13.865915 -3.415434 7.1403685 -5.1483345 -1.0125959 -1.6315483 -2.1160293 -9.555681 3.5246756 0.055788845 -1.8621992 0.1924316 8.770287 12.023373 -1.184956 -9.962213 7.3842616 0.47889462 -5.7187304 8.363411 -0.38086838 3.997066 8.586774 -2.8006155 4.9382796 -1.6662762 10.59325 -1.7825029 2.57423 -3.1096869 2.7429333 11.871133 4.428081 -5.758919 -8.043865 3.379838 1.7708457 -8.650589 -0.23775111 5.9848027 3.4767191 -5.1891036 -1.5530955 3.9947345 7.4231296 3.906452 11.75495 0.5544618 -3.378409 2.9855578 5.7009563 6.4236107 3.0021055 5.729286 1.1353118 1.031477 1.905657 1.1967993 0.20881398 2.7763991 -4.4391737 1.417994 -5.0257187 5.229043 -1.5904238 -1.1193193 2.234741 6.2711854 -7.045437 3.5613718 -3.431459 -0.51375395 -6.505693 5.317288 -3.5044165 -2.3639102 7.181896 -4.1812277 3.9900908 -14.290731 3.3215818 -7.0601716 0.40372542 -4.0962243 6.2310724 2.834421 2.3312259 0.2008999 -4.2322903 4.5783377 -3.5296416 6.0621324 -4.270127 -6.0234537 -7.6360393 -3.2108736 -1.8911675 1.8628471 -5.360068 2.771401 5.5304537 -3.7408643 -0.04394305 -4.7347865 7.8521137 7.7936993 2.4402223 0.2667871 3.3262076 1.9169909 -5.8034134 9.474273 -1.1202307 -8.001039 -4.687161 5.7253704 -5.511483 -3.0014832 -4.0809774 2.773314 4.91293 8.380799 -2.7605324 8.177753 -2.3539598 -3.2279103 -2.470694 0.83959216 2.0674713 1.1718241 10.138437 0.5652941 2.7077272 5.664253 -4.022066 -7.8229265 5.4049263 -3.9271615 2.8413465 8.214518 5.195744 0.44334128 -1.7709124 7.2247295 6.0609994 6.9814954 3.2470796 4.8960648 -2.261886 0.4492757 -3.2983127 0.47730073 2.215566 3.843797 2.1618	5(S),15(S)-DiHETE(1-) is an icosanoid anion that is the conjugate base of 5(S),15(S)-DiHETE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a rat metabolite. It is a long-chain fatty acid anion, an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5(S),15(S)-DiHETE.
10887454	5.185732 9.117819 0.6396306 -6.7227416 -9.223329 -20.378805 -7.4411373 1.0033126 2.2293577 10.356233 17.154186 -13.667857 -2.8662913 12.680094 3.6300802 -6.577376 8.085611 -4.76042 -27.021917 12.673846 -15.631504 -16.329105 -7.1576667 -7.521271 -14.812701 -0.66212314 1.9142272 22.835276 -6.4787345 -11.005948 0.77596235 -7.000118 -7.238372 15.994951 20.950405 3.6920755 -6.092927 13.695161 -4.398386 2.6370733 -9.127943 3.0113316 7.5021677 -3.1834595 -11.219884 -4.50487 6.08097 0.1610534 -4.7376647 18.756212 16.412592 -3.2554488 12.361252 6.4992685 8.102441 6.2193494 -1.6982948 6.712633 -8.653427 -4.5744824 6.1318755 -14.489206 -0.19450742 21.367922 -10.286727 1.663156 9.922171 5.3187037 8.346999 -6.7963433 -5.396257 5.9826393 -14.57472 1.1855944 -0.9105922 -8.429164 -17.36981 18.540495 8.319245 14.24144 -8.786247 -5.091638 -4.5390077 13.937222 4.2284274 -11.152316 3.257393 1.5662868 23.374182 -5.855144 4.2440557 -1.0929198 -6.93559 6.423078 -4.2036614 8.251099 12.2793865 0.6990944 -2.4627717 -2.7575495 2.909361 -7.0871696 -15.47056 0.047771037 2.286106 4.933645 -10.571639 -13.208499 -5.336494 14.243572 -19.649124 -0.14078909 0.13860857 -2.6889281 11.577402 -2.4025025 -0.53278065 7.6462617 9.130573 16.384027 13.299822 3.290042 -10.509331 -9.166316 12.8312845 -24.819775 24.7647 13.048528 -5.1517725 13.133529 13.103311 -1.4071937 -17.350597 13.363165 16.091303 2.203347 10.891455 1.5631045 19.920637 12.571854 -14.173092 -0.57591224 -4.222531 4.494022 18.879515 -15.169639 -9.406559 15.242906 -7.506255 0.02892372 -0.28252444 -1.8587028 -14.176078 0.88725615 7.538247 0.75860655 13.694832 9.350995 18.859243 -6.765979 -20.475025 3.368686 -11.928074 -5.7000613 -6.696499 -6.2028008 24.668324 9.978745 -18.495386 0.7835883 9.54111 17.419298 3.086909 6.198549 -7.1156597 -2.1979399 15.773743 22.679165 -8.602763 -10.719682 -2.4909954 12.261058 -14.180697 5.130398 7.8159423 2.5209246 -4.7740602 2.2502177 9.121419 8.137368 11.568633 19.999666 8.072201 -3.554044 4.436994 -2.708914 14.504569 4.94257 1.8801166 4.363955 -1.3070081 -3.0655026 13.748079 18.460796 8.2993145 6.182173 5.298604 3.2407553 7.1285553 14.853131 -4.0141854 -6.463864 -8.580571 -7.4557447 1.3645496 7.3199787 -2.3877838 -7.140106 2.7441556 -0.29428267 -2.042079 -4.3552527 -11.034101 8.723517 -10.989252 -9.193152 -7.3298125 7.9600487 -0.74822426 11.591239 6.605352 9.261093 0.94827527 -2.1787636 7.0796766 4.428085 15.627533 -0.7438153 -11.95358 -9.918486 -4.946455 0.07134407 0.47998965 0.4188993 -0.6510985 -0.52515024 3.8089957 -0.76055694 -9.499773 -5.07296 5.686782 4.08816 -3.1759787 2.9872036 -0.32238036 6.880441 6.0732727 -9.856358 0.45292008 3.9811685 -2.3235986 -2.4554737 -1.5632142 -1.4123231 -0.3551397 -4.187796 1.1410501 1.5506407 12.641585 -0.50004494 0.25017723 -9.091993 -0.91933584 14.009283 20.395338 4.07444 1.2336222 -7.19514 6.1399083 -8.338163 -13.825806 -5.2963166 -4.1021576 8.093396 14.211368 -8.495105 -6.1176405 -8.065432 16.030937 5.805866 18.3424 -4.1523595 25.559944 -8.903991 -2.1585317 -24.060492 -3.2637618 -3.91146 9.373287 8.465587	Clathsterol is an organic sodium salt which is the disodium salt of clathsterol disulfonic acid. It is obtained from the extract of a sponge Clathria sp. and acts as an inhibitor of HIV-1 reverse transcriptase (RT). It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is an organic sodium salt and a butyrate ester. It contains a clathsterol(2-).
52921582	-3.4561815 4.971529 2.4495213 -0.7028685 0.09927674 -16.194715 2.2196665 -1.2381091 9.699882 3.899209 -0.515062 -3.9512262 -8.108229 5.428212 4.0584936 -1.1606265 4.9029355 -7.8087983 -19.57324 8.765369 -4.9800835 -13.791971 -8.998228 -3.7094972 -6.808474 1.9226272 2.1020977 5.0360403 1.6972654 -5.5897007 2.3497534 -1.6719209 2.3221288 7.3971786 13.850722 0.546582 -4.4435635 8.037261 1.9065547 0.46441567 -8.712343 3.6201744 -1.4509234 0.55682707 -2.6371548 -0.5231371 -0.73252326 5.5656133 -0.62567693 17.47581 5.889826 -2.5245702 8.643674 0.764416 13.027607 0.5333423 -3.4550118 8.799056 -2.7650032 -1.4849024 4.1174397 -5.7533855 1.6190422 4.358885 -5.6548405 0.55662614 4.189594 3.9818933 -0.861851 -6.355112 0.8560174 3.6153798 -10.034248 3.2165964 -0.12108167 -5.820919 -14.44762 8.579214 0.12573525 2.1819196 -9.046736 -5.9623117 -4.7905245 2.940389 4.7434683 -2.5114293 7.1515594 1.2843211 6.5580235 -2.4533641 -1.7423291 0.03769697 -0.3654736 3.6459274 -1.9328245 -2.916461 7.1552916 2.6017995 0.5926475 -3.4614651 8.189346 -1.5010539 -11.1937895 -0.43487126 8.274847 3.117076 -1.9479233 1.1608095 0.97966075 4.346286 -6.973266 4.844241 2.7229283 -1.5471663 11.652601 -8.421581 -2.5424266 5.1038647 8.153813 6.4711447 6.967555 2.641585 -8.330764 -3.3983326 5.580121 -15.42228 13.974159 6.7072396 -10.798882 6.983645 -0.0760774 4.271041 -11.347643 14.046901 17.180044 3.1462646 3.6474404 -3.095138 13.758374 11.613991 -6.1997833 -0.4694088 2.589112 3.574291 17.208113 -5.9727964 -6.5437946 13.138688 -10.804589 1.1339138 6.509482 3.2369335 -8.381016 4.0777206 0.32017392 3.2635226 15.210184 7.3227277 16.115828 -4.5094104 -15.194187 1.3788558 -7.1580086 -0.66793835 4.446071 -2.1097567 22.215532 7.024058 -9.707724 -0.33011967 6.9532647 10.059154 6.3185573 -0.601587 -2.7471352 0.16744085 10.535022 11.075677 -2.802155 -1.7177007 -8.806937 1.3394964 -8.406212 0.31011137 0.3580064 -3.4179366 1.5612304 -5.9603148 2.8621898 -0.56902623 5.8766756 4.435545 2.6286879 5.1268387 1.2723954 5.303248 1.8320382 1.0946119 2.073747 1.7349929 0.5873835 -1.2877051 4.41593 11.110479 3.627031 -0.3778401 -1.2592254 0.7607328 0.15939504 5.9100933 1.8905395 -1.9615644 -5.7258034 -2.777895 -4.1831794 7.0528474 -1.5218174 0.41608515 3.456501 -4.597557 -1.4603928 -0.3403612 -1.0293423 7.93821 -3.493579 -7.6951547 -7.665783 2.7350779 3.2879367 3.8753905 0.015179172 1.9298505 1.6398311 1.4105377 -2.337998 0.9958684 7.7843237 -0.80807924 -11.224553 -5.307433 -2.8983877 -0.6495757 -1.3390839 -1.9727741 6.82721 2.0315335 1.8667982 -5.419997 -2.3350782 -2.6756182 3.4007235 2.9400802 -5.4499297 5.781832 5.0256524 6.727253 0.60962427 -11.349317 -4.7516527 3.7562063 -6.076661 -4.530863 1.2202402 -1.0008357 1.1789484 -2.3124819 5.7002077 4.589789 8.731659 -1.5547241 0.8888957 -0.5150638 1.2007989 1.1636461 11.704967 10.734146 -1.7165728 -5.096515 5.8237114 5.6573377 -0.9604038 -1.906851 2.7103107 0.9277991 7.6660423 -7.2989135 -4.9059386 -3.2906322 10.112302 3.1655002 4.3153934 -5.735236 14.266169 -2.0785935 2.434103 -13.068061 -2.0095696 -3.1322622 6.5215383 3.1589105	Alpha-L-Fucp-(1->3)-D-GlcpNAc is an amino disaccharide consisting of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 3-position. It is an amino disaccharide and a glucosamine oligosaccharide.
101925465	3.1233473 8.338659 0.49957508 -5.9355636 -2.1436648 -5.498325 -6.042377 2.4286509 -8.6381445 6.2761173 9.988168 -6.201773 4.023745 2.1482627 1.709161 -3.342971 4.676378 5.3524795 -11.969216 2.6404767 -1.5519879 -2.5290596 0.4146279 -9.54398 -5.004942 5.453672 2.6108625 11.257171 -5.268426 -6.147538 0.13778108 -5.1030235 -2.8337321 5.5507383 12.02678 7.6822147 -0.48079297 8.57931 -1.4034884 5.5035424 1.1331236 -7.8875937 -1.1671244 -1.4270267 -9.000882 2.9224646 -0.73972654 1.8433379 -2.7993538 4.1676974 7.4744105 5.1616035 6.740985 6.1326494 1.9312638 -5.3158274 -1.0517092 0.8947816 1.447982 -5.095311 0.26465023 -9.679364 -0.24797729 11.663897 2.8559349 1.0404572 2.1811335 -0.4609323 4.506176 -8.550676 4.5280094 -0.32639116 -4.741846 1.821438 -1.5215757 3.0414102 -3.7038944 7.6670156 4.072918 2.4217477 -4.366529 0.031208709 3.0144336 10.10503 1.7191856 -1.6986859 -1.8952093 -0.10776001 10.24714 -7.836049 1.9856168 2.8005095 7.4829693 -2.2640982 -1.0003415 0.028522149 -0.90876853 0.569785 1.4544629 3.3249605 4.5382166 0.8823609 -5.3611965 -2.4110196 -6.4847865 5.5937233 -1.9615028 1.8279289 3.9993298 6.746425 -5.43001 0.8500486 -11.282963 -4.835598 -1.3243943 1.266469 -7.203665 7.323057 5.7027316 9.583396 12.57795 1.2413342 2.1902025 1.2349759 7.92401 -16.815748 8.497216 12.463925 -5.1176095 8.148184 9.644922 -6.6035943 -4.095174 1.5543268 7.5863624 -4.915214 2.8566394 0.38581935 12.219567 2.9871373 -2.7758627 0.8004023 2.922204 5.1251197 8.272214 -15.157056 -4.405136 8.705693 -7.614456 -0.5725338 -1.053251 -2.7376726 -10.392813 3.1557696 -2.3950558 1.0463603 0.709914 8.919151 13.560211 -3.2211874 -10.189491 6.1879673 -0.93393415 -5.441038 8.102448 0.9653357 3.4529955 8.738219 -3.3848672 5.533937 0.2978684 8.319217 -0.6204407 2.6825633 -1.7381815 2.290486 12.182043 3.543331 -7.1539536 -6.4772186 0.54727465 1.7600815 -6.2964907 0.59849346 7.7657094 3.2691963 -4.281007 -2.0207124 4.4034824 7.06507 2.8704736 10.86144 0.65483594 -2.7597764 2.7794385 5.2639728 6.429803 4.066334 5.8558154 1.7984403 -0.59016967 2.0839088 2.0135014 0.097832754 3.0949707 -4.6419964 0.8207167 -4.438818 3.6260583 -2.1108968 -2.6069317 2.678597 6.746115 -9.200396 4.113619 -3.5219092 -0.3395118 -6.5654917 6.3670616 -4.164264 -3.4752555 8.624461 -5.1456985 4.6038284 -15.741296 4.58293 -7.5973516 0.07391225 -4.867416 5.7373424 4.215443 1.5628107 -0.9648433 -4.913812 3.1477585 -1.1253847 9.1062765 -2.9073572 -7.9841485 -6.0723963 -3.191652 -1.6525216 2.055703 -2.4239357 1.2097893 4.078052 -2.3734508 -0.54268813 -5.11537 10.4606 8.674249 1.3025646 -1.4820358 2.9698703 4.025893 -5.59429 9.959639 -2.499934 -8.163018 -5.028416 4.690527 -4.7027955 -4.1293335 -4.084532 2.3073854 2.927349 7.0938215 -4.264477 7.729233 -2.8910773 -4.3084707 -2.314218 -0.11270827 2.5495498 -1.0296774 12.140727 -1.0402539 1.4915658 6.532925 -4.865384 -7.2170315 5.910473 -2.3010721 2.0096412 7.7600856 6.775096 0.3039008 -3.8941803 7.3583674 7.249482 5.195564 1.41985 5.5578485 -2.1131299 2.8356314 -2.6241894 2.7025578 0.9410623 1.367358 1.9283143	7-HETE is a HETE that is arachidonic acid carrying a hydroxy substituent at position 7. It has a role as a rat metabolite. It is a HETE and a secondary allylic alcohol. It derives from an arachidonic acid. It is a conjugate acid of a 7-HETE(1-).
91852779	-14.650686 40.048496 17.864672 -7.963173 -5.129739 -99.22394 10.563553 -2.0329332 55.201668 21.561026 3.5886512 -24.176424 -44.190807 25.245356 22.211452 -9.175371 27.84359 -41.428955 -118.01673 58.51446 -30.802803 -84.6839 -58.00647 -27.480198 -42.386234 14.078851 19.243969 35.037056 7.286164 -36.755886 14.43824 -17.872972 11.39615 47.252514 81.45976 6.4359183 -25.316916 54.381496 7.914444 2.8370566 -54.921482 27.303188 -2.2376194 1.9633572 -19.336607 -1.3326188 -5.1397305 35.874496 -13.701 101.81286 42.596714 -14.295733 49.764053 14.009558 74.753395 4.906074 -13.983134 56.695473 -17.890226 -12.192704 29.22315 -39.25972 9.802936 37.85874 -35.367016 -0.7133211 31.058918 18.402454 -0.2796588 -35.58603 4.484562 23.77145 -60.232048 19.21671 -0.63958263 -28.43742 -84.21913 54.8846 0.70401424 17.48502 -54.99504 -39.727005 -25.698933 18.410046 32.14907 -20.193632 42.958492 15.448841 46.33387 -13.730801 -6.9772205 -2.4033642 -0.95680106 24.907593 -11.337501 -10.641356 45.30617 10.07653 -5.3313575 -20.866255 52.04572 -7.1360536 -70.661606 -9.815903 42.456 15.383585 -14.574945 6.081747 6.3347425 32.79281 -37.838802 24.367262 11.160214 -7.265837 74.69681 -46.561695 -22.558163 30.777512 52.782143 39.829697 40.779526 18.137016 -57.075584 -19.498947 38.844257 -94.697205 81.5125 49.09093 -60.51542 42.93464 1.2816477 28.143747 -73.764305 83.558266 109.01227 16.133661 20.134792 -15.544779 90.10735 67.5062 -36.938236 -4.4265027 13.404368 26.807493 108.41103 -50.98935 -37.327515 82.69391 -58.11222 8.58113 34.38527 25.081314 -54.737324 22.401659 7.7868104 27.692019 93.17754 53.669872 98.882996 -24.46609 -93.93247 -0.029663451 -47.41596 -4.123063 25.587402 -15.472424 137.3542 38.370937 -59.776924 2.3900223 39.334446 55.689617 45.11442 -12.38597 -18.524992 3.7595208 79.07567 73.15868 -20.257977 -13.839155 -50.304462 6.11404 -54.261402 9.448433 9.79201 -11.649806 8.67626 -33.965317 21.719603 -1.804939 39.119328 29.81483 17.52815 26.305292 9.020362 36.276897 17.807697 7.5999327 14.025298 9.63031 -1.133496 -4.199897 28.938044 66.52641 27.635485 -6.3006544 -4.5052357 -1.0000659 -0.19286332 38.025524 17.45584 -13.931591 -35.53324 -16.262472 -19.38225 43.06527 -16.21956 -3.871992 29.359001 -24.422106 -6.9713354 2.9367511 -9.520057 51.23938 -30.960186 -43.23685 -48.425922 24.682428 14.32077 31.413303 1.4436057 14.650269 9.2705965 2.1238277 -4.3808565 4.6532755 50.327522 -1.4308496 -73.32241 -39.018948 -10.037201 -3.2016804 -3.5474195 -14.4821005 43.85667 6.3657904 4.7434855 -34.18356 -17.530361 -8.853559 23.934353 18.348028 -28.704514 32.192307 26.982056 39.11364 4.774976 -69.20191 -28.942633 18.42512 -33.07655 -33.58441 11.438448 -7.0254416 10.900041 -18.810896 35.850067 27.922602 53.908844 -17.929348 7.076856 5.1017237 3.0143886 6.9101324 76.22242 69.38747 -12.925274 -34.197285 34.13928 32.447807 -2.4505162 -8.442301 14.316825 5.0800967 49.97464 -43.897514 -30.57755 -15.620177 60.30472 13.588113 34.194233 -40.194138 93.08106 -14.7241125 17.15594 -83.40016 -17.058708 -20.763296 44.559086 24.830507	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is a branched amino oligosaccharide that is a dodecasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the reducing-end N-acetyl-beta-D-glucosamine residue of which is linked (1->6) an alpha-L-fucosyl residue, while to the beta-D-mannose residue are linked two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units via (1->3) and (1->6) linkages. It is a glucosamine oligosaccharide and an amino oligosaccharide.
5459934	2.5246434 1.7661489 2.5104222 -4.218577 -2.80071 -6.5864453 -1.0899918 2.9066446 -1.9003662 2.8812404 5.3123417 -2.963695 2.2928507 -3.0441656 -0.91280127 -3.2150426 1.7885698 0.27964926 -4.2392325 2.632619 -3.0641067 -6.3822594 -2.1693354 -6.840832 -2.1842763 2.6263382 4.4847555 6.4235306 -2.3622816 -5.3332067 -3.4991467 -4.794735 0.14293426 3.0463352 3.810973 3.4709935 0.79129124 5.4582357 1.0260293 6.8022356 -2.0183277 -0.7839961 0.70843464 -0.74425644 -2.9735029 2.3094442 -0.3112381 -1.2316833 -2.8738933 0.9509704 5.729397 1.0914915 1.5993794 3.7938366 2.5276926 0.1482831 0.19367467 -0.4873797 0.0025108755 -0.19686833 0.72811675 -1.1506147 -0.5935925 1.759359 -1.7887365 1.5282996 2.244161 1.4467604 3.9684684 -2.0353885 4.173561 2.690843 -4.6523395 -0.90585715 -3.4835286 -1.9095086 -6.234098 0.82142687 1.500318 3.343814 -3.087613 -5.2547016 -1.9278736 2.3758578 2.7749672 -1.6248558 -4.5621004 2.528478 0.85483366 -0.41544387 -0.6496836 2.2718515 1.2655879 3.3550086 -2.3691273 0.14048536 1.6673299 -2.8656323 -2.5396285 -0.3361944 2.7797418 -1.7208378 -3.1113994 -3.0558069 -3.83377 -0.24952145 -1.5636785 -3.7262154 1.5601423 3.267453 -1.2500906 -0.891913 -6.176638 -0.94991064 2.8168712 0.1469402 0.44494903 2.552198 1.3396853 3.7302592 5.230779 -2.8163886 0.08269289 -3.3891118 1.3940248 -5.4035773 5.3012915 5.0456357 -1.2718594 2.171977 3.0341163 -2.8381648 -5.1276855 3.7049487 3.5247636 1.1110418 1.0464349 -1.3638115 8.451369 2.5784504 0.8928625 -0.049965806 -1.0213422 4.4132433 4.2846756 -7.6739354 -1.289154 3.3654962 0.7293161 0.060414538 -0.45700783 0.89975935 -2.9632864 -1.7549595 0.52819467 0.56633914 2.7600603 1.811888 5.0914054 -2.1080832 -7.255947 2.9128463 0.9137302 -3.7975366 1.9965162 -4.439792 3.1866364 4.635756 -4.517187 1.7572728 -0.5368521 4.400216 1.8749267 2.0855885 -0.0680294 -0.0800028 4.9018607 3.8395443 -0.54295135 -4.0430355 4.7374654 -1.6940609 -5.481265 0.7048306 1.5829217 -0.30622876 -5.298602 1.6585218 -0.551187 2.8616889 4.914428 5.2031837 2.1230726 0.024369523 -2.7271557 1.9394127 5.5123177 1.3933072 1.0017972 -1.312522 -5.6943903 -0.56755215 1.781242 3.3610687 -1.2328703 -2.7457738 2.6716287 0.45831734 2.2842352 1.4486266 -1.404714 -0.36587808 2.187991 -2.7127428 4.073804 -1.1741527 -3.7085497 -5.2897325 1.9885536 1.1443838 0.69217706 5.8613124 -5.1800976 3.4947405 -5.267767 2.2164948 -0.370555 2.4994667 -2.9647934 0.63211167 1.202233 2.4120536 -3.3424997 -2.5474749 0.7446345 -1.2105473 3.4874823 -3.3724663 -3.7086184 -1.1223453 2.0744963 0.26282224 -2.2223463 -1.3132906 1.9677447 -1.5312426 -0.6457415 2.2124104 -2.3790586 0.7609968 5.085463 2.4010286 -2.1541 0.3707407 -1.3325661 -1.1141484 4.7330203 -1.8984699 0.26736817 -4.0581813 2.0620632 -5.2009263 0.25710917 -1.7787492 -0.98809505 2.650731 2.050754 0.19719613 2.1861067 -3.3039615 -1.8490218 0.6074162 5.466547 5.8205075 0.15328266 1.8378716 0.20908806 -0.80492437 -2.3675623 -0.750079 -4.509782 3.041575 -0.70933855 -1.9578053 0.69095266 0.7239939 2.7501528 -1.5082601 1.6910862 -0.1806595 6.466474 0.81908196 0.6374219 -1.5654116 -0.39940286 -3.092309 1.1537857 -0.1373411 4.0083456 3.6250916	4-fumarylacetoacetate(2-) is a dicarboxylic acid dianion resuting from removal of a proton from both carboxy groups of 4-fumarylacetoacetic acid. It has a role as a metabolite and a human metabolite. It derives from an oct-2-enedioate. It is a conjugate base of a 4-fumarylacetoacetic acid.
442774	0.09252313 2.980206 -5.0063167 -2.9491096 -2.518703 -7.305725 -6.8784194 2.748092 -0.75099814 5.653294 8.745851 -8.469921 1.2762223 13.738087 8.440291 -2.0325508 9.169161 -0.059800163 -13.94701 1.7123591 -3.2021961 -9.061849 -3.593099 -5.3186126 0.052765846 -1.0766758 -0.54666746 15.292802 -1.1473478 -3.8611484 1.719284 -2.6046548 5.137671 4.732287 4.3777003 3.2094018 1.2143334 3.5169141 -0.5714116 -5.698277 -0.93204045 2.2038195 4.663152 -10.575872 0.65519714 -4.6926627 7.5924673 -4.7910347 1.1326373 7.5830383 6.9803495 -3.8198028 8.04743 6.8825006 -0.47481737 5.3482985 -7.540604 -3.153634 -4.160168 -2.970359 3.655071 -4.1208496 -3.978759 5.9536705 -2.35903 -2.532466 4.191315 3.2438366 0.16090547 2.9362454 0.47502092 -0.81146204 -4.3369074 0.18564056 1.147022 -4.5658298 -6.31728 10.25539 9.545575 4.3002567 0.40141645 -3.3390782 -1.6625123 2.6148927 1.7709649 -4.500671 0.6732645 -7.304296 10.353388 -3.626946 0.39500502 -5.43541 0.6095587 -2.3030784 0.6460508 4.107526 0.97553277 2.3067636 -5.885022 -3.5545342 0.53544 -11.17478 -9.937361 -3.5137436 7.1766753 5.2315087 -1.5142498 -5.4696407 2.2694268 1.0441387 -5.2955294 -1.2543913 -3.8380706 -2.7648475 8.321182 -6.50068 1.1519879 -0.99238193 5.5948534 10.359888 4.511954 1.8274152 -0.9410293 0.11884294 10.460272 -12.186349 7.892839 6.300493 -4.906349 6.5166817 3.03689 2.060245 -11.34585 1.7426491 12.584538 6.6234603 -1.1862276 -0.08167738 7.072315 10.572418 -5.1921644 -2.241134 -1.3473656 6.916397 6.9965625 -10.92411 -3.4082868 -0.3337883 -10.460138 0.6964356 2.8035836 -5.1856956 -16.586039 4.2783833 -1.1250564 -0.588728 6.7066054 2.949321 3.0724409 -8.473313 -5.8883953 1.4417242 -1.1509236 -7.0745106 4.1831484 -1.9328833 10.662628 7.740997 -6.2079372 -6.209897 -0.24708246 6.7668505 5.251728 -0.9053302 -1.6063821 -3.3261561 3.7188387 4.1447144 -5.6795964 3.196827 4.016504 -0.2932077 -11.098528 -4.7059784 6.328656 -1.1820573 -9.04078 3.1403408 0.4228295 2.8461351 5.847104 1.1285195 0.94718665 -0.7128892 -3.4103875 -0.82108897 8.130661 -2.3486602 0.5914668 1.4096748 3.6041276 -7.630207 3.5782545 5.7615414 0.062790394 0.6323012 1.4626942 -4.407065 5.0784674 1.6531076 -4.531802 7.4641533 0.43131277 -6.032516 5.899718 1.543476 1.0368648 1.6441057 -0.95181084 -2.985929 5.7394977 -7.9783626 -7.3963795 -1.1080813 -6.422976 -1.8404497 4.9611363 -1.9010193 3.3832848 -2.1819327 5.7017255 8.078382 3.6945786 -3.9804063 -0.8059304 1.8495747 -2.1956434 -0.31840634 -3.365901 -8.392004 -0.61149377 -5.0586686 -6.5062566 0.6732193 -2.2989964 -1.560852 3.8142102 1.6649702 -5.0254517 0.20605254 1.5752105 7.6319866 3.3264282 1.7957773 -2.9972649 -0.72344065 5.8540554 -7.256057 0.075048655 -6.314638 -3.239954 -6.5110188 -6.827568 3.9921603 -10.491208 0.070937976 0.05719021 2.112486 3.3003943 4.3742366 3.3233182 -4.5468497 -0.01770288 12.510935 9.7422085 -4.5102706 4.2768526 9.059668 0.57495594 -2.0902452 -15.137398 -3.9799757 -7.341695 7.8829637 5.891602 -6.875324 -1.2046661 0.4195654 11.216394 3.7453551 3.799201 2.1257212 11.136791 -0.42201507 -0.1995283 -8.2431345 4.199694 -2.4538987 2.6589522 5.905853	Hispaglabridin A is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' , a 3-methylbut-2-en-1-yl group at position 3' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has a role as a plant metabolite. It derives from a hydride of a (R)-isoflavan.
57029166	-2.723332 1.8845401 -1.333805 -3.7594242 -1.6815727 -4.340682 -6.5829496 -1.1199952 -1.3689845 -0.87766796 6.406257 -4.533039 1.7888249 3.6657946 -0.3194789 -0.5333446 2.7262375 -0.9579419 -13.001362 5.0967517 -5.665254 -1.9354948 1.0540353 -7.2163043 -4.2362857 -1.4516969 0.27237928 9.379122 -1.4910282 -4.299445 1.2554293 -2.8381188 3.1330826 8.10283 3.4427762 5.158064 3.8921688 1.345171 0.035305336 -0.32939 -1.7409781 -0.40932566 -2.340294 -6.8293724 -3.5620153 -5.4401035 6.786574 -4.9669056 0.092156276 3.7614326 7.283319 1.9094163 4.861047 2.6752245 1.6983052 2.6314702 0.09109881 -1.0995451 -3.76428 -2.9826505 -1.528473 -2.406227 2.8173814 7.4105797 -1.5060446 1.5094657 4.6448655 2.0247374 -0.3435461 3.382232 -0.043083206 7.020631 -4.7696066 0.116235726 -5.0300255 1.211818 -4.182889 2.9626546 7.3095765 8.201296 0.106195025 -0.3119784 -1.6029745 3.4129803 -0.25006348 -4.4211564 0.42320913 1.5624635 10.205203 0.4892124 -4.170545 -7.0608597 -0.019930616 3.9514995 0.96917707 4.436963 0.7032355 3.0630226 -3.9630833 3.1287618 4.2178173 -0.60683095 -2.6077497 -1.3573359 -1.2453327 0.7904267 -1.7330534 -0.062444095 -0.5685314 5.0511847 -3.017454 -7.614802 -5.3309865 -3.5218806 1.377665 -1.4292783 1.3766094 4.6013913 -0.91778415 3.5407946 2.787964 -5.014368 -1.6071341 -0.8378133 3.1642292 -5.5327845 8.307838 5.0368447 -0.7275135 3.104892 5.313983 -3.7476754 -9.29585 5.4864044 4.7787485 1.7575616 -2.3505695 -0.9018432 5.4346395 2.0997405 -2.9678893 -1.6670654 0.8328532 0.6340667 6.5878034 -12.319069 -4.374325 4.0065484 -7.322846 -0.6649906 2.0009334 -4.153843 -6.6337514 4.8077216 2.9473886 -0.47010422 1.8377805 1.2556915 -0.17570515 -3.333183 -0.9217667 -0.94426924 -3.9853728 -3.2597067 0.79852057 -3.5335102 10.705781 6.1853 -3.5137107 -3.1748555 -2.155778 3.6771076 5.0665483 -2.358918 2.7557838 -6.9026394 6.3037076 1.1621896 -7.7477612 -3.878901 5.0101514 0.59688413 -1.0531206 0.067744315 4.737272 1.3635461 -5.985553 4.1998086 0.18324423 2.489617 7.355377 1.2738512 -0.4207819 -4.353289 0.043204136 -2.1839259 2.227918 -2.5709083 1.4542444 -0.8393866 2.5223622 -3.6529775 3.9845932 2.3337765 -1.0706908 0.28919187 -1.1947498 -0.7821558 4.1915402 -0.18986337 -1.9564059 3.6489456 0.5398444 1.464376 3.4625337 4.140804 -3.8442876 4.84652 0.9515334 2.2526765 4.584782 -6.294028 -5.1082187 -1.786471 -5.2113338 1.049346 2.4377952 -3.603094 0.96910435 1.8482558 3.4572036 9.621596 -0.8644676 -1.529866 0.6246724 1.3167388 0.34960142 1.107051 -1.7629957 1.6525128 1.245513 -1.0108286 2.360854 0.24636374 -0.46138173 0.44114918 3.096326 -0.463911 -5.896775 0.81415707 0.9481011 4.98245 6.511776 -0.23406695 -6.122734 -1.397344 2.6996202 -2.101755 3.2876189 -0.7041614 -0.9993518 1.6991209 -3.560103 0.8260337 -2.2035398 -0.9416914 1.0017139 2.7121236 2.605532 0.15146358 3.4347377 -6.248085 0.8425199 7.745025 11.234429 -5.9795513 1.8258579 7.44641 -1.5999458 -0.7046353 -9.940746 -4.346488 -8.391169 5.758384 3.9472961 1.917915 0.42255127 -2.3141513 2.783384 -0.68490154 5.277647 4.1056333 6.0741324 -7.9450574 1.2944975 -5.154755 -1.8585105 5.904833 1.8294793 2.1887462	(R,S)-fenoxanil is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (R)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (S)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (S,R)-fenoxanil.
72193686	5.1255713 21.029247 3.4765732 -7.1266465 6.6010685 -25.851616 -2.2006521 16.42531 5.5882134 13.065394 13.99678 -15.086501 -1.3135688 7.9676156 5.2711816 -9.179641 8.199538 -0.30067477 -34.54858 14.87225 -19.956007 -18.60742 -19.424297 -18.1862 -16.2447 8.209307 4.691991 18.436525 -8.207945 -15.273323 -0.82332045 -0.7579091 4.8689866 17.724743 19.21626 8.897212 3.2455058 21.417198 0.5666706 5.2499175 -13.62373 0.9055666 -4.8616395 -8.250009 -21.8935 0.0033421814 6.7735915 1.2579998 -2.8809445 11.390414 20.835201 0.1965855 12.896308 13.03194 19.146448 -5.4899273 2.731128 -0.99743176 -7.7420974 -13.757061 4.6274824 -14.132366 12.100198 18.444054 -5.703354 -0.96891636 6.063719 2.008036 6.3624024 4.0023823 1.4450922 8.885834 -21.706436 9.941359 -1.158608 1.6889526 -18.495127 9.767719 5.6512046 6.989534 -9.382221 -11.196037 -1.2218432 10.121022 2.6064997 -2.9953125 11.950751 7.9935384 17.365211 -11.20549 -4.648216 -0.37220216 8.441466 4.834148 -5.7375503 -0.90803766 14.887932 -3.3455493 6.014636 3.6656964 10.827244 9.134808 -13.310645 -2.8916535 -2.5765905 -1.6317749 1.0058634 0.0602229 7.985561 23.074999 -18.043928 -3.1207504 -13.300241 -2.8925447 13.272916 -3.3303323 -2.2082691 2.8752787 13.047511 15.2913265 18.081778 -0.4025148 -26.901657 -0.9531864 11.323153 -22.950857 29.54814 16.41414 -4.129741 21.170265 14.737974 0.1936557 -18.538954 19.673752 28.357464 0.061078742 8.26528 1.0314139 30.899237 16.436022 -2.633241 -5.105652 4.9227057 18.282679 29.722555 -26.090828 -8.741837 27.941576 -25.586946 5.0017633 17.331356 -0.16902599 -25.630146 4.695507 -8.538801 6.8431263 22.3234 22.991072 27.168566 -12.437478 -17.457281 1.4192972 -23.338335 -10.892233 9.288786 -11.875668 32.635246 13.458046 -16.77174 -0.9935367 7.5535083 12.513929 13.053979 -6.273078 1.0790232 -6.5239406 27.69542 10.705115 -4.675791 -6.034793 2.7062988 -3.7098172 -8.494677 -0.7678908 17.56415 3.1904733 -2.9810717 -4.2754517 3.3769224 0.18108946 17.605171 13.760765 3.5470593 -5.6248627 -5.856909 8.116122 3.7615905 -1.4604832 -1.5006049 -2.5235465 -10.568068 -10.519438 13.15908 17.564774 2.45252 1.4509178 3.0477152 -3.0246234 12.287314 13.727746 4.4727793 5.3806157 1.0505872 1.2877244 3.0282393 11.487665 -8.568235 7.583719 15.241991 -1.7635093 -4.310071 -7.0387206 -9.949695 10.242254 -19.80964 -9.731874 -6.6021776 3.6587608 -0.16687223 -0.5679532 -0.29642093 12.524546 -9.210586 -6.3018246 -1.1350619 2.6680105 20.143576 -3.3406863 -4.7385454 -4.9830246 5.921803 -0.22969592 -1.9323306 -5.1144495 12.576115 -3.3593676 1.9378189 -9.485357 -4.9302487 -0.5694705 16.451546 7.6954823 3.9461305 1.2688274 -2.5384185 7.762183 6.475958 -22.073631 -6.7736692 -4.2036777 -2.969659 -11.736458 -4.429673 -2.9472091 6.576604 -3.9426436 9.273718 0.9488907 10.028865 -8.156743 -1.9105375 6.3244786 14.583178 -0.96177363 22.228722 8.361773 -5.1679716 -14.335239 -0.25948662 1.1619852 -0.24814673 -5.9830794 -7.1555386 -0.5585991 13.7551365 -10.162528 0.045901813 -6.39058 11.15657 -4.7228737 16.90913 -5.082772 16.51375 -5.7965465 2.738813 -19.188795 -0.87744725 7.8261313 9.262367 8.917921	Octanedioyl-CoA is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of octanedioic acid. It derives from a suberic acid. It is a conjugate acid of an octanedioyl-CoA(5-).
24779298	6.8638153 9.927179 4.6949186 -13.276672 8.359587 -9.374092 -5.314789 11.055113 -10.276326 7.623805 15.425154 -15.756244 3.6024013 -0.92479086 -1.9725047 -9.696212 -3.6511033 11.926566 -22.427532 -0.20040306 -10.59611 -8.798328 -0.5179376 -23.909405 -9.120714 16.028572 -1.0604198 20.952707 -12.597785 -13.0491085 1.120153 -10.082705 -3.8133657 11.125449 16.849058 12.920673 -9.089178 31.541182 -4.450692 12.174373 -6.182207 -17.874537 -4.2608557 -7.11354 -22.24835 1.7291502 -0.6344433 3.565621 -0.9913833 9.294487 17.271523 4.9702415 14.093342 7.968474 12.175448 -17.018215 2.1913478 -3.3951805 -1.8489294 -9.267973 -2.5192375 -21.95797 3.8544874 25.601313 12.013942 2.7222002 -0.043514714 -5.3772984 10.044267 -6.58327 -0.6988939 -1.8990699 -10.563769 13.338092 -2.9200995 4.4568863 -6.8220196 13.030071 3.9657927 5.423119 -12.718684 -2.4513643 0.5234062 12.537365 2.2993834 -0.6522075 9.745385 7.823624 27.117414 -11.677768 2.2803175 12.053388 14.428145 -4.9543705 -2.7484472 -0.67987454 7.4025145 -1.2835064 13.630476 15.913495 12.408512 10.508162 -8.590683 -1.3079971 -21.363565 9.491928 4.851909 -2.3256526 9.611036 22.73411 -13.080477 9.068414 -20.309015 -3.233882 6.6194615 4.7945766 -5.4611526 6.7739396 12.452428 18.347902 26.801796 5.484725 -15.31078 -0.0152792595 9.496863 -38.865017 20.189768 25.971968 2.457474 17.429571 23.734222 -16.431671 -9.671674 10.105077 15.364514 -2.5466545 10.764655 5.888781 28.726341 1.654338 -14.274117 3.447696 0.8257917 8.770848 25.244678 -31.142523 -7.284968 26.066933 -19.155937 2.2601385 8.076371 1.0113308 -17.700016 4.5887074 -11.70894 10.139813 10.2761965 23.889446 32.531456 -2.5719037 -19.67517 7.618951 -14.394163 -15.469422 18.830011 0.39164647 10.938889 20.956509 -10.838794 16.699316 13.632224 21.1324 -1.8508418 2.3846862 -4.9621186 -2.2472024 32.814598 9.2107935 -22.43736 -25.861475 2.1525276 4.937074 -10.1686535 -2.936437 14.827445 9.594995 -6.2393274 2.8543904 9.610379 16.514755 7.2706976 29.254803 -5.1015525 -2.6750033 -0.8748591 1.9634293 1.7006001 13.745123 8.762895 4.3647695 -16.130184 -2.4618988 7.0803905 6.40998 7.641008 -11.989144 1.0588732 -1.0417223 1.7637665 3.5002053 -11.314838 -3.2607253 8.4817095 -18.507727 -2.750843 -0.7384278 -11.37022 0.06874508 21.245035 -6.725703 -7.279689 12.862903 -11.430763 7.9854436 -36.60801 1.2871703 -11.899074 -1.1510113 -9.842002 13.230625 4.1091604 7.197589 -10.587085 -11.786441 4.223488 1.2758415 25.112242 -0.9267389 -11.16221 0.8302895 -1.17579 -4.2087655 8.031189 -7.7947326 8.189714 6.9582815 4.253694 -3.8462527 -6.127799 16.394077 9.7315035 0.79589844 0.9207825 2.3797212 3.2585373 -4.740723 11.533509 -16.651056 -13.617366 -9.802018 6.053935 -11.172307 -1.1818931 -11.25152 17.47867 -0.8224709 1.8698823 -13.224384 15.155481 -7.2044587 -11.486006 -6.238395 6.2762756 3.0854442 5.3910737 25.28617 -7.3669076 -12.248129 15.133073 -8.94228 -6.9018335 -4.425143 -9.994381 -4.445857 18.03628 8.361132 5.989355 -5.0889835 11.588403 9.767455 17.112177 7.169052 12.7094145 -3.1486669 12.150285 -14.9636755 5.523588 4.1994534 8.009431 11.904332	1-hexadecyl-2-[(9Z)-eicosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-36:1 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (9Z)-eicosenoyl respectively. It is a phosphatidylcholine O-36:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gadoleic acid.
121225512	4.5900936 16.3594 -4.4294577 3.1390347 -0.24723583 -18.712778 -4.1934867 7.6440434 10.463284 8.416947 4.9983053 -10.088997 -4.7953496 13.714139 0.44146484 -0.2968114 8.134777 0.4628706 -25.273558 14.689186 -7.137647 -13.61231 -17.889345 -3.6567016 -12.412485 2.0148573 -1.4109793 9.821636 -1.8848993 -8.114488 -0.11920958 0.034768526 5.075129 11.270022 16.415005 1.8291293 -0.7112477 6.9421325 -3.7766361 -4.301148 -10.2479515 8.279063 3.0491402 0.15804225 -9.15062 1.0736245 4.6395607 -0.6440593 -2.5349603 3.9582863 11.644028 -7.1802607 7.784958 4.183798 9.32187 -3.1163409 -4.557899 -1.101787 -9.426001 -6.862801 6.040013 -6.207134 2.19756 15.485722 -5.4539437 -2.0057125 1.4946958 8.168173 0.8015437 -1.936162 -0.28545153 6.949162 -12.2738695 3.4060595 3.4403875 -4.0503783 -13.799796 12.66879 5.857107 7.644331 -3.8436065 -9.32311 2.0464256 6.3669815 -2.8452713 -2.8061543 14.7551565 2.5253682 13.938474 -10.757806 -4.4432178 0.52701813 3.0783763 0.7684962 -9.913868 3.3463292 10.986037 -3.2299328 1.5581566 -4.7667217 7.4872313 0.22290109 -16.203186 -0.92022794 9.979194 -1.144304 3.8937144 -3.7931771 -0.4439438 12.072986 -6.7040353 -1.8457994 0.45610538 -2.8614836 17.90132 -7.270635 -2.000213 -1.2775538 12.644915 6.3092823 8.391022 -1.6052477 -23.239351 -1.0290651 8.769061 -15.71561 19.77484 9.804242 -5.331287 11.6749525 6.4003625 5.47971 -16.33311 14.648079 26.790272 1.2615894 15.343947 2.5723927 12.86216 15.7200985 1.0861212 -0.98178506 1.3937262 5.7157855 21.174862 -4.269608 -9.636633 23.472408 -12.511006 4.406724 14.635746 3.16806 -19.57192 -3.1701493 -3.266798 5.9759555 20.035807 13.324252 13.220255 -7.887191 -14.338844 -2.100564 -21.564205 0.40470412 -0.20639011 -10.643247 30.142569 6.7556176 -13.60979 -6.3560853 5.8007092 3.3687065 14.943091 -4.476223 -0.7587072 -1.5534929 14.649452 10.578305 5.8388762 9.860705 -5.5751777 1.268652 -7.767969 -4.6690326 7.6104126 -4.9838233 4.397987 -6.0060363 2.3530695 -3.6869383 10.811909 5.5737414 3.584237 -1.4058806 -3.0833566 12.564181 2.7087052 -2.674566 -3.1051154 2.628291 -2.1795208 -8.881401 7.551686 10.037187 9.637688 4.8824196 2.4769158 -7.842429 5.6079817 9.949383 8.792002 2.8556828 -4.07707 3.4464645 -2.4256372 8.336032 0.59989655 4.0472584 3.7120862 -6.248332 -3.4396617 -14.2996645 -1.7842798 6.775801 -10.306853 -13.620769 -7.963942 -4.84263 -0.016065478 -4.0348024 3.7725573 6.111784 3.1282475 3.942207 -4.3710494 1.8955953 11.926599 -2.1545794 -3.6597564 -7.4830866 -3.3641596 -8.27116 -6.3817134 1.6597836 6.8764977 -3.7326856 1.0191478 -3.1531553 0.32429624 -4.4243684 9.770201 6.513377 -2.7256613 1.8846166 2.8793898 9.467988 0.6585855 -17.69657 -6.039891 0.01676064 -5.928641 -4.7604723 -4.92172 1.119489 -0.7679062 -7.3435836 6.7137313 1.1975412 4.095753 0.884938 1.2737132 5.8574896 4.486964 -6.600554 16.069918 8.313475 2.9521303 -12.717216 -1.3205683 0.52388674 3.8442686 -9.499583 -3.8589852 1.3135511 5.385404 -15.828707 -4.8202295 -2.1092823 6.5637684 -1.0269996 1.0537965 -10.749315 17.533258 -2.8461645 3.1798472 -13.863498 -1.3826547 1.6275506 3.7966175 8.424934	1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,3-diazabicyclo[2.2.0]hex-4-en-2-one is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, an azabicycloalkane and a pyrimidone.
53468883	0.13310125 4.05668 0.06440844 -3.828837 -3.1081803 -8.051086 -5.1289663 0.58720887 2.322947 2.4466739 7.0675006 -7.711172 -1.360768 11.65634 4.4323153 -1.042928 9.525138 -1.3670729 -11.753793 5.908201 -3.6735823 -7.4803824 -2.8784387 -4.356304 -1.4425808 -1.2703731 -0.29284856 8.7308445 -2.437089 -3.3689535 0.1236092 -1.7276361 3.2579007 5.220716 4.631362 3.45934 -1.261042 5.6356835 1.432295 0.29701284 -3.3288472 1.4060061 1.9583421 -6.7483945 2.3326516 -1.8222666 4.7082424 -1.9666588 0.3207683 7.4525228 5.5194607 -2.3261614 2.6487129 3.9518967 0.10602764 4.6453447 -4.1836767 -0.90291095 -3.1384687 -2.1163545 -0.45826352 -4.191597 -2.6633317 5.3097982 -1.90203 -1.259377 1.5175052 4.1885324 0.14375016 1.7953817 0.72515357 -0.20371774 -2.1625535 0.46889025 -0.24003078 -4.54264 -5.4194875 11.880219 6.089522 7.40495 -1.2753882 -5.2356777 -0.9722815 3.808512 3.421825 -3.105248 0.19494331 -1.7328087 10.312216 -4.5244875 0.34950763 -2.961215 -1.8797371 0.19455545 0.48855197 2.5124097 1.5291133 1.5209291 -3.8833685 0.29504374 1.0433851 -7.9540844 -8.326048 -1.3458793 5.5669546 2.355909 0.36104965 -5.151366 0.13095835 2.0843298 -4.9292297 1.182767 0.23400807 -1.0266786 8.602988 -4.6824903 -0.37518603 -1.4118044 3.9818258 7.237133 4.100331 1.6997366 -6.1839294 -2.425409 6.5646696 -8.59128 6.628056 4.574124 -4.4081497 4.8067307 2.5202208 2.1496382 -9.10276 3.7930014 12.142833 5.458567 0.744546 -0.69821864 7.889121 9.318277 -5.3246965 -1.8876712 -1.9361093 4.269253 7.78965 -5.591374 -4.59399 3.6856205 -4.856026 0.54155207 4.405193 -0.92605376 -11.258209 2.9045713 -2.360935 2.3787973 6.9129424 3.7032685 3.9359725 -5.9871354 -5.8261166 0.6304111 -3.1949553 -4.5797315 4.271694 -3.3737998 12.564686 3.8627224 -4.859942 -2.0071962 1.329897 5.1121736 5.0852623 -1.9088174 -1.0071088 -0.36194447 4.126768 3.6712475 -3.1397848 2.4228632 1.6028441 -1.4208634 -8.987054 -1.3027638 3.6547742 -2.491627 -5.3098965 3.842277 0.5088577 1.5338773 6.3285217 1.3333435 1.895611 -0.9021758 -2.8039687 0.26742285 5.506623 -1.4495054 -0.69917935 -0.14886391 0.9483079 -3.369073 1.9890108 5.5114555 0.75410503 1.3488054 1.5246577 -0.88220376 3.6989026 5.263738 -1.7993956 3.5505059 -1.5475117 -2.929099 3.5243542 1.1803588 -1.770115 2.8466346 -0.12969759 -0.98183197 1.8093975 -5.9786687 -3.8156195 0.49564943 -3.8786945 -3.4992783 4.9506927 -1.210332 1.9485239 -3.6043222 3.3776166 5.6886435 2.1631246 -1.8201017 -2.6590185 0.12337909 0.108510025 1.3377147 -2.4558752 -3.276231 -0.59345627 -5.0657563 -6.0550075 0.9689466 0.3037599 -2.5147367 2.3915117 1.4940302 -3.2594209 -1.0442846 2.1263235 3.0867753 1.6783028 0.5412775 -1.6551305 0.9454375 2.5049624 -5.100765 2.1549242 -4.327629 -2.9656734 -5.2851195 -3.1690626 3.766773 -6.0077233 -1.3537838 0.5931182 -0.026845414 2.2958364 2.1470034 3.350174 -2.8274302 -1.0614725 10.267545 9.011416 0.12288271 1.9089663 3.168609 0.34621865 -2.2878962 -10.536819 -5.01411 -4.715098 4.5399723 4.7009683 -6.055458 -0.91786134 0.1883861 8.424509 2.517642 2.455956 -1.3411872 11.178014 -1.0729231 0.62916166 -7.532157 2.273625 -2.4775264 3.1151009 6.4060297	Aspergillusone B is a member of the class of xanthones that is methyl (1R)-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8, a hydroxymethyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of phenols, an aromatic primary alcohol, a member of xanthones, a methyl ester, a tertiary alcohol and a secondary alcohol.
13886990	4.402703 8.639857 4.6937857 -13.596518 2.1492493 -9.064243 -6.1897526 9.728065 -9.67951 6.634619 11.212391 -13.522744 3.1423965 -6.3192773 -3.420434 -7.3334327 -0.67507964 11.297249 -16.850243 -1.3372221 -8.299977 -4.7574506 1.6849387 -22.456472 -4.3381085 12.325193 0.74279547 15.8162365 -10.699467 -10.008189 2.2879667 -9.799698 -3.1503456 9.719343 13.609614 10.230793 -9.044606 24.702501 -2.974477 12.649765 -4.0737004 -15.847221 -1.63472 -5.7820554 -17.960117 -0.24920487 -4.8379235 7.3756685 -2.208707 12.433325 13.292885 7.316737 10.679906 9.726301 8.251418 -13.308467 2.6886892 -2.4049857 0.32755774 -5.6173973 -3.6460652 -19.215899 1.3421233 22.775663 10.209228 1.7372171 -0.27127376 -2.5882125 8.192471 -3.9794576 -0.44327232 -2.4776266 -8.748607 10.636023 -4.5051527 0.88212633 -3.1425114 11.9414835 3.296981 3.18992 -12.348469 -2.6769195 0.63836855 12.96414 4.5554676 -0.03312534 6.3025613 6.572849 22.526602 -12.142915 5.402712 10.971768 10.798028 -2.0466232 0.9751213 -2.3620243 3.882505 -0.39066753 10.270256 12.377238 9.862603 7.6142955 -9.32976 -1.6525214 -17.05825 9.1936 3.228393 1.7907784 6.4202347 16.411215 -7.7862735 9.256561 -15.326488 -3.6394784 1.7609361 -0.111106664 -4.7871723 7.654065 11.236813 16.302221 21.205315 6.0635815 -10.232237 -1.6468096 8.029914 -27.878054 13.6179285 20.60532 2.4085062 12.919741 20.580137 -12.543725 -7.4593573 8.579313 13.939115 -4.312151 7.540766 6.0222263 24.494717 1.1159692 -12.98673 2.030634 0.49821198 8.271467 20.188925 -28.260464 -8.985387 19.823088 -15.518298 2.6770158 5.270242 0.30300087 -13.092356 4.993593 -9.216661 6.7836637 10.832908 19.317663 28.134102 -2.470784 -19.797089 4.180976 -10.049407 -13.6117325 13.76554 1.844002 11.480184 17.35151 -9.642605 14.297053 8.613975 15.66992 -3.0854013 2.7291026 -4.946028 -1.0157332 25.074896 9.610746 -22.408083 -22.48099 2.3065958 2.400324 -8.939258 3.1754084 12.785605 8.191877 -3.877106 1.8268768 9.630426 15.7654705 3.882975 24.13626 -4.197613 -0.96096665 -0.49383712 2.230725 3.965692 12.992416 9.41266 3.8299575 -12.265827 -1.3254228 6.52943 6.8234024 3.8363996 -13.4690895 1.6958865 0.3363489 0.34908217 2.2906227 -8.880219 -1.1196455 10.005216 -17.30255 0.653138 -2.0357945 -11.666867 -4.5689254 17.460335 -6.3438687 -6.4110074 12.421354 -10.62164 10.0568 -33.372635 5.1429234 -9.730208 1.4636562 -12.050543 12.632437 2.612873 4.185997 -9.803391 -10.1468115 2.3644717 2.025913 22.05126 0.061554745 -9.571998 0.49342048 -2.1997736 -5.096594 6.287637 -4.7529984 5.5047894 6.2576227 4.0867825 -3.9641898 -7.323584 15.238173 11.665275 -2.0689425 -3.0788887 1.9619331 4.151637 -6.3399673 12.041825 -13.856291 -12.210824 -7.498357 3.507733 -11.114493 -0.6256555 -7.9935145 10.903482 -0.3226042 1.0591314 -11.066749 14.014985 -6.5091596 -9.706418 -7.01676 2.8122282 5.0494995 2.0070398 22.370014 -7.7815166 -8.51256 13.667994 -7.68529 -10.0921755 -0.4925241 -6.0458355 -4.2719812 15.875911 8.776887 3.5349262 -4.5756345 12.080222 10.587571 15.31425 4.637801 11.929495 -0.88609606 7.8583097 -13.225372 10.056762 -1.1464301 7.1202817 9.745501	1-stearoyl-2-oleoylglycerol is a 1,2-diglyceride with stearoyl and oleoyl as the acyl groups. It derives from an oleic acid and an octadecanoic acid.
25229591	7.9574957 21.669111 -5.5206227 -8.792087 10.806274 -16.412088 -26.94516 9.907761 -21.068956 16.121582 25.579672 -18.949886 4.704299 31.167511 16.71766 -16.663292 11.077644 6.8406234 -23.050179 10.17385 -9.258481 -4.747348 -5.455013 -14.794886 -2.9054866 3.8515065 -3.3476844 21.048517 -6.7140074 -24.875723 -6.5913496 -7.200583 4.070428 5.5720706 9.320047 9.711411 6.7661233 13.400897 -2.0304224 0.31553605 -6.4750385 -3.8979237 10.966808 -6.585935 -11.752354 5.6152697 20.907772 -11.7231655 -1.354791 -11.570017 18.483616 -1.3467172 15.484934 7.1245375 -8.958262 -4.8273473 -12.050369 -11.443096 -10.890788 -5.8423 7.5772185 -4.6050997 -5.707905 8.299343 -1.6351465 8.541181 -6.9750767 -3.1045046 -7.7304163 -2.8717816 4.6594434 0.33162206 -8.787587 -1.9895589 -5.7364883 -6.8751254 -14.943796 18.358807 20.519304 17.332235 14.124084 -6.449744 0.34335047 11.915005 -6.797438 2.1548638 0.87251973 -7.39933 22.12593 -6.4916625 -3.9332418 -13.311543 8.864547 -3.0543134 -2.7338147 6.519296 -2.809868 1.8771387 -17.604637 7.5268536 -3.9838877 -12.770823 -10.7308655 0.12924087 -5.30636 11.923945 6.2413073 -11.309533 11.985058 10.238893 -10.517058 -2.3886998 -25.65185 -19.111193 11.707465 -1.1580006 1.830682 7.5626297 1.0150437 27.322563 19.8029 -11.498646 -4.376915 5.6784973 27.786816 -36.973312 21.658192 17.87727 4.2360044 14.326809 13.944083 -12.007614 -19.79378 4.6270695 18.82449 8.517782 -2.4959037 -18.76235 7.5928736 14.122466 -9.472956 10.7336855 14.432295 9.100084 32.374588 -16.86665 -9.380647 13.478697 -19.453348 0.82803434 23.545889 -22.698858 -34.47617 5.0819745 -8.879089 -8.2455635 -3.6462145 6.0342665 19.05674 -19.563549 -1.3890439 8.2170315 -16.144575 -9.440615 18.57074 -1.421768 24.091091 19.869225 -3.9431846 -1.9611403 5.244507 8.7458935 13.807808 5.206987 10.769823 -3.7085845 21.47477 -0.848999 -23.204624 0.21382901 21.976013 1.311863 -18.906916 -20.514765 12.427513 0.14348823 -32.418846 12.681946 -10.208741 0.4634657 35.22895 5.5016937 -2.289002 -6.512159 -7.62761 -4.143283 9.53976 0.76562274 3.2272635 4.7696266 12.892884 -25.979807 4.4741626 0.17244425 6.2952003 0.78105015 4.0415125 -18.925713 19.281855 0.15753666 -6.283883 24.070711 13.893425 4.655904 14.8418865 0.79013056 -0.98122245 3.0195305 -3.735891 -11.098249 11.433814 -15.571905 -19.343966 -17.292807 -20.495987 0.09553794 11.269122 -14.011171 10.378186 -5.8555684 14.235599 21.705162 11.3268795 -7.6352887 -2.570605 -4.964485 -8.379287 -1.0844947 -4.9510536 -7.3928046 0.021217234 -23.938066 -13.421326 -0.96324635 -5.7114177 5.2351785 14.672131 2.9605837 -15.694469 13.598977 6.955291 29.232727 17.250414 -6.1301165 -7.6276417 -4.7647223 18.354591 -3.724756 -11.830673 -34.289623 6.9406614 -14.05787 -20.858631 3.6522734 -11.184619 0.22440678 -1.170527 5.2755127 9.147635 11.047273 0.622491 -8.690433 13.259566 30.679617 16.996529 -2.9034686 6.3226314 22.544271 -1.5326862 -11.360866 -23.390512 -6.1506515 -14.952281 16.054207 11.014751 1.4298861 14.323782 -4.503499 11.304593 7.2682595 11.277362 14.669586 15.002753 -6.0332093 17.05735 -9.769594 2.3573518 14.197411 9.288261 5.4432645	ToTo-3 is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a ToTo-3(4+).
93577	-1.0979701 5.7514496 0.949195 -1.9739505 -0.14064366 -11.865449 -3.282109 3.0223482 5.421484 2.425211 4.162522 -7.974969 -4.430471 11.276835 5.1944776 -2.8789785 5.57484 -3.915554 -17.3349 7.2359185 -4.8920436 -8.973707 -4.4274206 -5.286029 -2.9961352 0.9521186 -0.2904606 6.7190323 -1.0122294 -5.0164146 0.50514334 -0.55509114 4.4327884 5.975921 7.3753176 2.9998703 -1.4824541 6.3138638 1.3156216 -0.77771086 -5.0632954 2.954936 -0.39725214 -4.5126934 0.16145928 -0.5005833 4.503518 0.8831592 1.2000835 11.629875 6.1708455 -1.8116163 5.4326262 2.716757 4.944287 0.17791098 -4.2717986 -0.5834619 -3.2098074 -0.6009363 -0.24807167 -3.3149085 -1.5045123 1.5994216 -3.3453915 0.1994828 1.4186261 3.4689121 -0.9014698 -2.0875514 1.7882981 1.6616846 -3.5238717 2.135484 -1.1662507 -4.514311 -9.991672 10.379129 3.8640351 4.896663 -1.6104373 -5.9616876 -0.44922596 0.9985111 1.75963 -0.7159749 3.951196 0.40562624 7.372788 -4.5846376 -1.5562031 -4.0346327 -0.9068362 0.78528154 1.0968199 -1.957083 4.1187286 2.7035089 -2.7975786 -0.8645717 1.0442029 -4.716224 -9.049887 -0.5694504 6.5342994 2.9926353 0.62925327 -2.587779 2.883914 1.5867755 -5.5236754 1.706696 0.5874862 -2.0226026 10.434833 -6.2742605 -0.7314762 1.4307375 5.7290187 7.1624436 6.867849 1.3753735 -8.218975 -3.9312367 6.5139117 -12.553087 9.0176735 6.0099173 -6.9475017 4.6011624 2.024478 2.709334 -8.606096 6.370891 14.497429 5.199251 2.0072324 -3.4891114 7.0224037 10.751059 -5.31671 -1.3324776 0.39875036 4.774349 15.79912 -6.226045 -3.9640892 7.2075305 -8.681533 0.89898366 9.12834 -0.6432169 -12.209545 2.3483057 -2.1868966 3.1978028 9.803765 4.475713 7.717194 -6.9910254 -7.425651 0.5569698 -5.514447 -3.1250105 7.8232746 -2.6298544 16.61436 6.033761 -5.579924 -1.7970023 3.2093148 5.343807 7.3951783 -2.974334 0.040439367 -0.8506864 8.052979 5.206517 -2.8418374 1.6621205 -1.4255714 0.580712 -8.536224 -1.3368548 2.0699034 -1.8385428 -2.4271414 -1.3799111 0.20545876 -0.5484935 6.7929773 0.7895094 0.30469388 2.6895485 -3.5023096 1.5864846 1.8603266 -0.32370135 -1.1302717 -0.43984318 0.86814564 -4.910452 2.798166 6.8902893 1.4023914 0.2718651 -2.7412243 -1.6671225 3.1278572 4.6634345 -0.75353944 2.8441792 -2.8607743 -0.40615863 0.18819407 4.2668343 -1.64002 3.6475239 0.85279965 -5.41736 -0.06441376 -6.3072295 -4.669809 0.972942 -4.984814 -4.7469606 1.5868464 -0.9479841 3.5440462 -2.3952734 2.8883176 7.6240654 3.4866886 -1.0208669 -4.6255817 -1.0093179 4.0052776 1.0911185 -5.258363 -3.410223 -0.39226213 -5.6562934 -3.9501162 -0.51715183 3.5419693 -0.27537364 3.203455 -2.188136 -4.4045835 0.058073834 1.9786344 5.0892887 0.43838146 1.4087838 0.5566604 3.8193998 1.8374771 -7.827712 -2.2761488 -4.0599375 -3.1994095 -4.1734867 -1.5926155 4.1538434 -4.5820646 -1.7218064 1.2116704 0.8519628 2.9040122 2.6585672 2.7758188 -1.5110182 0.033404738 5.686151 12.810777 4.1951947 2.2957766 0.6532981 3.5606306 1.4446627 -4.6470203 -6.1905565 -2.5778897 4.275992 6.4242706 -5.567739 -0.9762095 -1.9926878 9.704363 3.0150607 1.4152447 -1.1579928 12.091741 -2.8576705 3.199648 -8.307567 -0.061063863 -1.7458854 2.9651954 4.0695534	4-methylumbelliferyl beta-D-galactoside is a beta-D-galactoside having a 4-methylumbelliferyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a member of coumarins, a monosaccharide derivative and a beta-D-galactoside. It derives from a 4-methylumbelliferone.
517973	3.138694 3.1702323 -1.958766 -0.9920473 -2.3451183 -0.29659703 -2.6159806 -1.0111308 -1.6674728 2.3064384 1.5148432 -2.4824271 0.121231236 5.8585052 -0.85123795 0.51285 3.568766 -1.3794088 -2.008388 2.9452024 -4.2937894 -0.8631786 -3.823334 -1.2037357 -3.2584538 -0.06075315 -0.29745126 6.7451186 -0.031600386 -0.5447256 1.322623 0.11611946 -1.5737091 2.448815 5.2402754 -0.60811466 -0.021911155 0.3040445 -2.067242 0.43601805 -1.8412666 -0.1273346 3.6014948 -0.4327575 -1.2599055 -3.086789 2.093626 -1.3062831 -0.61879766 1.491667 2.9118335 -0.5362632 0.54593515 0.52066153 -0.053577136 2.3176339 1.4398209 1.9061577 -0.5357635 -0.28631347 0.6353235 -2.938442 -0.37484264 4.1317935 -0.13424905 0.7330754 1.4278336 1.7108288 1.1357771 -1.0756843 -1.1727204 2.682176 -1.4513882 -2.5882838 1.7074564 -1.8877134 -0.89133364 4.8444333 2.8293588 2.6438286 -1.8473088 -0.22226885 -0.22806951 3.9522843 1.9791842 -3.3521552 1.5286552 -2.4595804 7.177059 -3.1262624 0.2708167 -1.2292916 -2.3916235 0.90469784 -2.0581818 2.8834438 -1.5933517 0.48087373 -1.5207801 0.4713868 1.4113481 -4.257613 -2.9744797 0.22623834 2.1904647 0.43076265 -2.9507759 -1.3822122 -2.2914724 2.748949 -1.5808814 -1.2116933 0.14050671 0.2056087 1.5966064 -2.146084 -0.33625078 -0.7445773 2.7009614 2.5769172 -0.61352396 1.4525886 -1.004389 0.013679266 2.1101975 -3.3557403 3.4357142 1.5002762 -0.5884845 2.5451713 2.8146186 -0.26620716 -5.4757624 0.3676421 2.7536983 -0.0721702 1.6187822 2.8649354 3.060265 1.6909894 -2.2733343 -0.72212017 -0.7122539 2.5913255 -0.90284365 -1.2386973 -1.8898063 2.411344 -2.0075092 -0.06519765 -2.8034108 -1.495991 -3.7874787 2.738336 1.9376066 -2.8929443 0.8710213 2.4296074 1.0077759 -2.0784526 -1.1812615 0.45920712 -2.6378026 -2.696655 -4.0858502 -1.0569161 1.963758 0.4569112 0.99281496 -1.1686498 -3.0000916 1.0289109 -0.10669583 0.120557025 -1.7292413 -2.2293143 -1.0875143 2.7332544 -0.8697922 0.53332126 1.2542677 2.147916 -0.2680413 0.13874869 2.8375866 -0.9799219 -1.2539456 0.82362115 0.89098835 2.023539 3.0914955 2.5555906 2.100945 -3.2547321 -0.46289617 0.035106875 2.2628186 0.37233946 1.3721313 1.9671326 2.0821946 -0.21344826 2.4058833 2.649157 0.7928753 1.4137197 1.3160731 -1.5547849 0.39458656 1.6350825 1.2512968 -1.035242 -1.374748 -0.7303824 0.80082494 1.3787435 0.72488624 -2.308367 -0.38770643 0.8189676 2.1011546 -1.9508882 -0.8192525 0.056358486 -1.7141364 -1.1812598 -0.90188164 -0.31303915 -2.0138402 1.9004745 -0.072823584 -1.293076 2.6605976 -1.3587784 2.547466 0.66360056 1.1697186 0.6121426 1.4153409 -2.6412935 -2.5488358 -1.4359245 -0.40821472 0.20140263 -2.0046105 -0.19666623 0.11780284 1.02192 -0.82374793 -1.7714655 1.0433357 1.3760598 0.8763682 1.4051886 -0.06392911 2.420804 2.7217042 -1.1009679 0.28438067 0.48298505 -2.720776 1.6170812 -2.822484 -0.7402449 -4.0889816 -0.9276366 0.6071619 -0.73792636 1.6350322 1.458528 -1.6183507 -1.0495738 -2.0905156 1.9660857 1.6147037 -2.909054 0.7326208 0.38641918 -1.611073 -3.7899573 -5.4718113 -1.3701553 -1.543462 1.7556292 0.30011046 -3.247214 -4.894164 -0.93173605 2.5360632 0.86110336 0.024340868 -0.5426595 4.417027 -0.97410643 -1.6777542 -5.118794 -0.19727495 -1.6143024 -2.2936773 2.7635226	4-isopropyl-1-methylenecyclohexane is a monoterpene consisting of methylenecyclohexane having an isopropyl substituent at the 4-position. It derives from a hydride of a p-menthane.
638308	1.9331008 4.782022 0.27150497 -1.1590502 -1.397148 -4.5716386 0.8087355 2.7592404 0.02717489 3.4694827 2.2448883 -1.875802 0.29026544 0.9832796 -0.74586844 -0.97068334 1.5304323 -0.5076467 -3.7230031 3.393542 -3.1406467 -4.3794446 -4.6050715 -2.2665894 -3.7349234 0.20258154 0.928565 3.0616457 -0.9125537 -1.4340454 -1.8514043 -0.73868185 0.5532623 1.229674 3.157712 1.1061559 -0.115326166 2.877203 0.13675411 1.7765282 -2.383969 1.449823 -0.095023036 -0.57900256 -2.5132399 0.42411694 1.0770053 -1.0870669 -1.7785511 -0.4637908 4.9016104 -1.0222355 2.0954132 2.2790601 4.313054 -0.030379266 -0.13642725 -0.17809814 -1.7842685 -1.0614607 1.1001627 -1.8770047 0.8165432 3.7355375 -0.94125205 2.8481903 0.49673313 -0.36640102 2.8693902 0.3691321 1.4885311 3.291182 -4.7352285 0.3362226 -0.50131494 -1.0320992 -4.755666 0.69521815 0.08628254 1.0644815 -1.8449659 -2.6835077 -1.0804574 -0.048636697 0.17817992 -1.0813488 1.6752481 1.8370147 1.9962503 0.2649479 -0.86731315 1.009736 0.80190474 1.8798827 -2.380307 0.2889778 3.9941096 -2.5566068 0.4436269 -0.59057665 3.9553423 0.23177032 -3.8036835 -2.1667964 -1.7785678 -1.803647 -0.91682243 -1.3874207 1.6782563 3.401566 -1.315078 -1.6735023 -1.4408619 1.6458795 1.6281916 -0.11025405 0.5912759 -1.3936296 1.7882837 0.73933786 2.3656337 -0.86882484 -4.454346 -0.90496695 0.22366685 -2.3312309 3.6401474 2.9519596 -0.3283648 1.8807216 1.8830013 0.6790717 -4.2805023 3.2199183 4.4252186 0.7566561 2.7229955 -0.10407881 5.5817933 1.1716822 -0.07049203 -0.17854893 -1.1033279 2.9751256 4.6685734 -4.7955503 0.072095364 3.6678908 -2.1963391 1.9992925 1.5150925 0.815173 -4.6198354 -0.5745367 1.3917586 1.8208907 4.2872806 3.7997503 3.4731152 -1.1588376 -3.330982 1.7081325 -2.6727586 -1.900148 -0.39331445 -3.4467144 4.9930725 1.4718983 -3.1383228 0.3230301 0.90523076 2.3291864 2.1603649 -0.34842348 -0.00011314638 -1.0942103 4.504788 2.0534482 2.574423 -0.5483511 1.2428622 -0.24215318 -2.0079443 -0.8707229 2.430013 -0.872827 -2.211937 -0.4164952 1.1957985 -0.2218054 3.2543378 4.1264005 2.2638946 -1.2192646 -2.5726843 1.3239429 3.3863065 0.1328784 -1.4716135 -0.60120493 -4.543146 -1.8841152 3.25386 3.189106 0.4183184 -0.19652829 1.5245769 0.59318316 3.165511 4.0877547 0.439386 0.4764217 -0.8650002 -0.7439505 1.3016586 -0.1629377 -2.3780112 -0.13600415 4.9522185 0.66098857 -1.1647847 1.2131515 -1.6236745 3.1335409 -3.6424098 -1.1975174 -0.93811893 1.6163268 -2.034818 -0.23463081 0.4050741 2.148507 -0.99620795 -0.59334195 -0.059049815 -0.42202958 2.4953692 -2.2737393 -1.3882744 -1.1720151 1.6362963 0.62749237 -0.41386348 -1.7273011 2.0613654 -1.9797101 -1.6605439 -0.04656618 0.50569445 -0.8333179 1.5158944 1.3247211 -1.0355804 0.61899704 0.44201893 1.5855353 0.72949094 -3.5037494 0.58946395 0.37064528 -0.5722117 -2.1491818 -0.016158678 -2.2661085 -0.019212842 -0.0949706 1.1915768 -0.39574578 0.3860272 -2.1384368 -1.642492 2.429736 3.0442872 -0.6783413 2.1029098 0.3854193 -0.20082825 -3.0345871 -1.0908571 -0.16872627 -0.41990525 -1.5466069 -2.7499473 -0.8802599 0.16876972 -2.9160693 1.0158858 -1.4400203 0.19088142 -0.61279285 3.1225085 -1.8479058 1.7065313 -0.9568671 -0.09836911 -2.3460531 -1.109557 1.1417958 2.7103689 2.4745088	Phosphoenolpyruvate is a monocarboxylic acid anion resuting from selective deprotonation of the carboxy group of phosphoenolpyruvic acid. It has a role as a human metabolite and a fundamental metabolite. It derives from an acrylate. It is a conjugate base of a phosphoenolpyruvic acid.
53480869	7.4159627 15.146841 4.5144176 -11.673209 3.7311468 -11.42428 -8.907894 9.403491 -11.030205 10.333118 16.91447 -12.886621 5.835996 -1.1890786 -0.9065565 -6.6640778 3.6256363 13.5118685 -22.403248 2.106042 -7.4902954 -4.942903 -0.5798267 -22.464773 -9.072254 12.200695 0.16512094 21.744053 -11.567496 -12.045654 1.275414 -8.50888 -4.654485 10.7147255 21.194756 11.78208 -6.0079546 24.40304 -3.3075194 9.172181 -1.4085538 -16.914957 -4.5039463 -7.399283 -20.605404 2.85029 -2.2694795 5.866993 -2.9522312 9.786937 16.037872 7.92372 13.391757 10.680132 8.626068 -15.659917 0.5591047 -1.8144498 -1.0796316 -10.298446 -2.2618697 -19.537783 2.8468032 26.484491 9.338861 2.375211 1.7316327 -3.8683357 11.2274275 -8.024873 3.436078 -1.178099 -12.190548 10.248171 -4.0764604 5.28994 -7.089642 16.557997 6.727883 4.9843187 -11.648542 -0.79949194 2.349043 15.947576 2.322787 -0.75726885 6.108784 5.4885287 26.112038 -15.410251 3.991431 9.18092 14.630321 -4.64902 -4.0525703 -2.4969661 4.794378 -1.9248141 12.084982 12.457091 11.814817 9.187632 -10.808937 -2.5427215 -17.081264 9.065779 4.0944443 -0.07822451 9.1275835 19.210709 -11.372946 6.0490637 -20.63464 -4.8635793 2.0265965 1.9738619 -10.637998 8.294958 13.755917 17.68868 26.24484 4.8651414 -8.173779 0.49716842 12.86681 -35.856728 19.276785 25.876642 -2.2485204 19.324898 22.59681 -14.650879 -9.297976 10.128681 18.005146 -6.7144184 8.177946 4.595832 26.606619 5.9577904 -10.358255 1.4853057 2.1040666 9.41889 21.999575 -31.46388 -8.725697 24.884224 -20.38143 1.197848 4.800357 0.16843174 -17.60188 5.000859 -8.66518 7.976553 9.670307 22.5684 31.237278 -5.10286 -21.912066 6.787909 -11.901822 -13.098288 17.098457 0.6573007 11.853302 18.88258 -10.586981 13.807844 9.194521 17.479885 -1.3819864 2.1815085 -4.137906 -0.9550468 28.850876 7.8169866 -18.874748 -19.312033 0.8923496 4.112379 -9.00819 -0.10357312 15.757 9.344746 -3.347279 -1.1800241 10.229235 14.058778 4.696098 27.059309 -1.6742353 -3.8457263 0.87494636 6.809378 6.566547 10.88881 8.671876 4.3969398 -11.540217 -0.57601553 8.17965 5.347115 7.2051787 -10.817495 0.36412662 -3.693582 2.4002042 1.3207141 -9.632333 0.57420564 10.099368 -18.492798 1.2559661 -3.2482746 -6.5343556 -5.774985 19.115137 -6.85876 -8.182539 13.779131 -10.652655 10.112431 -35.625782 4.4486957 -14.1215105 -1.4096725 -9.975039 11.785347 5.406937 6.410839 -7.446208 -10.273096 3.535376 1.1828355 24.779507 -3.1089644 -12.1150465 -4.9326773 -2.6150916 -3.4359252 6.456094 -5.966212 6.317452 7.283162 0.8433708 -3.9056578 -6.4425163 19.996157 13.286275 -0.9683278 -0.73946595 2.660648 5.9953575 -6.4520283 14.153341 -16.386753 -14.256234 -7.9372983 6.2862277 -10.511611 -3.2064505 -9.064137 13.455002 -0.062647544 6.434859 -9.556573 15.132832 -7.1837983 -10.466811 -4.63613 3.4041173 0.8584879 3.1256151 27.363174 -6.0828857 -9.117577 15.003166 -7.490849 -8.411283 0.8334758 -9.437895 -2.9784303 17.715992 9.372898 4.0306334 -8.277852 12.762759 11.374307 13.380639 3.6154952 11.869562 -2.9215372 10.615522 -9.3904705 6.182219 2.3595145 4.3662333 9.006972	1-(1Z,11Z-octadecadienyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z,11Z)-octadecadienyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid.
135957086	-0.91977394 8.863872 -3.5004635 -5.2591367 -1.2457209 -9.584678 -6.0717783 7.7295923 -3.767689 3.7580438 8.275001 -9.923031 0.6682096 5.113413 -0.41113225 -5.2419653 1.8804746 1.7201246 -12.756965 5.4348607 -10.847948 -5.9108167 -7.36491 -9.991321 -3.3177283 2.2171915 3.2556887 7.1606536 -2.712793 -9.224627 -1.3064979 -6.3044586 4.819054 10.061615 5.842535 7.073187 1.2965386 4.4377675 0.94273 4.226078 -1.6754957 -0.027032077 -1.4092538 -3.0951407 -7.11788 0.122348666 5.408286 -0.28610516 -3.1234612 4.6032214 9.953458 -0.020514444 4.4413614 7.750522 2.264895 -3.77395 1.6794753 -5.4065375 -6.609254 -1.1158311 1.5529358 0.9668299 2.7699246 2.4201632 -5.4652424 2.8485773 3.5395193 5.045395 0.07037764 -0.2195374 3.3337715 4.6018033 -9.301207 -2.6818347 -5.755453 -1.0455891 -6.5801773 4.1334167 7.511591 9.138097 -4.3588247 -10.640087 -0.47820762 6.639812 0.7974064 -3.5774145 1.1262504 4.4559913 6.764909 -3.1599 -2.92218 -1.9557804 -0.4707092 3.6121333 -3.9789479 4.5006557 1.2317705 -5.297903 -6.6637487 1.9072843 0.055655077 -2.6884282 -10.221895 -4.011359 4.394076 -2.242179 1.8105808 -3.2011847 -0.65256935 7.7377157 -6.662537 -5.0286384 -6.8731275 -1.7583141 10.402145 -5.0838375 5.9557285 2.5768864 4.2023797 9.941063 5.784888 -4.4928336 -9.955708 -3.4664288 9.11815 -7.3216376 14.380186 9.700324 -0.28351912 6.909168 11.379079 -0.9229326 -13.215586 7.2241774 12.083465 0.41851896 0.122878976 -4.348593 11.987506 7.638571 0.25526837 -6.204039 3.5574946 11.730726 11.187758 -6.08085 -4.0190244 9.704807 -8.569546 0.4802474 7.1737556 0.09767115 -15.788141 -0.31329307 -1.6062618 -3.4686537 11.970235 1.6504729 4.424739 -8.261063 -7.8614383 -0.95013034 -10.362365 -6.276907 6.9186378 -12.333025 12.893372 7.6880274 -6.584468 -2.0293455 -3.1988018 -2.7181125 7.5752654 -3.1350284 4.5799084 -3.6539254 7.661781 5.5737066 -3.415895 -3.3257275 9.082878 -2.635268 -3.6882546 1.2208136 8.217856 -2.2343755 -5.4236445 4.025648 2.8820953 2.4306843 14.256613 4.6844463 -0.97756994 -3.623656 -9.844571 2.1852896 3.6881373 0.851135 1.0032971 -2.9227858 -1.3586895 -10.248819 4.409551 7.878771 0.9031524 2.5131273 5.0938287 -2.3918176 7.8523393 4.3649263 -0.5432602 8.5157585 4.698345 2.9650946 10.660862 3.2675815 -3.3110592 1.1482185 -2.3759665 -0.36083704 4.0964766 -11.062106 -10.567086 -0.96035933 -13.654292 -1.3715227 4.5943346 -6.4590125 -2.8292897 -1.202397 -4.0683303 6.695688 -4.537755 -2.9155164 0.9109305 1.6758955 4.4975877 0.1646329 4.490616 0.6882806 6.27592 -8.761757 -6.7151937 -2.3643076 0.2574908 -4.661315 5.8059697 2.4354477 -4.412073 5.35823 11.713427 5.8530283 5.2387314 6.383537 -6.7222857 1.8334563 8.58605 -9.7263 1.2416795 -7.348702 0.21723479 -6.7456703 -6.347524 3.8517065 -7.3095956 1.7171195 0.8013545 3.0720463 7.504646 1.1577297 -0.6113671 2.3190734 5.0084763 8.580449 11.556851 -4.743124 6.0185943 2.365522 -2.4627533 -1.9299269 -8.906316 -5.583766 -3.8755047 4.3110924 8.254146 -4.1382103 -0.40214297 -0.09115483 5.694664 -3.5723588 8.631761 -1.7563577 10.347876 -5.995108 -0.49467248 -7.743564 1.2187121 0.33558983 4.025289 4.1523323	5-formimidoyltetrahydrofolate(2-) is dianion of 5-formimidoyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a 5-formimidoyltetrahydrofolic acid.
7059430	0.53131366 1.9283857 3.2558923 -5.8063917 -1.8060551 -8.018999 0.42217207 3.3918068 -2.3518443 2.154364 4.235857 -4.4557757 0.18554556 -3.955997 -2.83191 -3.959673 -3.266387 0.5290595 -2.5702643 2.2314496 -7.8770843 -5.781291 -5.50785 -6.334135 -1.381041 4.08195 3.9093995 1.5608094 -1.585918 -5.275252 -1.917124 -6.263756 0.2470187 3.944392 3.1478262 1.9243317 -0.50926596 4.1734476 0.62012637 8.544919 -2.6979728 -4.4649806 -0.7236398 0.59871083 -5.0896797 1.8539156 -0.452988 2.3875673 -4.15493 3.6750429 6.3048577 1.101301 2.02301 3.802393 4.399908 -0.6958896 2.9460201 0.01930435 -1.5664679 0.30772096 0.7036299 -1.412383 3.2870195 2.0154948 -3.3406425 3.2710528 2.6210034 0.15228038 2.041942 -0.5768069 1.2455479 4.088023 -5.2513638 -1.3239536 -4.6306424 -0.718557 -3.695362 -2.040236 -1.2729748 3.5865676 -4.429604 -4.8225656 -2.3711758 2.5522516 3.1812286 -2.9432309 0.7507751 5.6639194 -0.2858688 3.3785794 -0.45095223 2.5583763 -1.9835674 2.8005304 -3.3488107 1.5138909 1.2302794 -1.2619603 -2.9557784 0.50553554 2.5524352 2.15591 -3.3459263 -3.1775491 -2.1435559 -2.6076488 -0.47291094 -1.2622635 -0.19952774 4.0159783 -2.2154393 -2.7127333 -3.7506254 1.973489 2.606035 -1.5811591 2.6149564 0.92433727 3.2731473 2.9283907 4.678541 -1.6381267 -3.778267 -1.4087074 0.9271322 -4.3649473 6.3556457 7.278612 0.77060103 0.73939824 6.4252954 -0.03245495 -4.5373063 3.7970536 3.3782177 -0.20473786 0.07124755 -2.0127954 9.332174 -1.4738386 -1.0900749 -1.1188954 3.3833413 6.8456087 6.6071506 -5.719473 0.54384017 3.9559546 -2.421578 1.3027409 -0.058806464 1.896455 -5.065662 -0.74880946 0.760243 -0.46855062 5.9914103 2.122618 4.3489404 -0.29152077 -6.7437387 1.5187072 -1.7381153 -5.246113 1.7157911 -7.0623875 5.0882106 2.1489587 -4.9643507 2.5221844 -0.32723194 3.36519 0.4166393 -0.59037226 0.43180746 -2.623111 7.772007 5.272442 -3.799182 -8.968461 6.361985 -0.31813273 -2.7649293 2.9884202 3.158764 -0.0869834 -3.2315238 1.4650539 2.495329 4.489018 6.505443 7.6626215 -0.11023466 -2.5289392 -5.8432884 1.5715818 1.6608152 3.0755882 1.523656 -0.9945052 -5.6914797 -1.032122 2.961652 4.626766 -1.2721014 -2.4286487 3.4318614 2.2466648 2.1999867 3.9068432 -0.6211238 -0.84746486 -0.54544353 -0.47883868 3.2994874 1.5222112 -6.235607 -1.8640769 2.6686158 0.82572025 1.2351794 3.9866703 -3.4108853 1.9885994 -8.204261 -1.0056912 -1.8896781 1.1910322 -5.090815 3.7892694 -1.2897745 2.3037443 -5.8342915 -2.5069335 3.9547904 -0.1223885 4.5561314 -0.7938812 -0.52544737 1.9824588 4.964822 0.1264424 -1.9431149 -2.2919455 2.516397 -3.4657366 -1.5274774 1.3023593 -4.46427 2.7607403 5.735521 3.3847063 0.081055686 4.239518 -2.4531884 0.2621346 4.98764 -6.03083 2.7010875 -1.1162329 1.2061031 -4.187895 1.3428321 -0.87401825 1.5688334 1.7726665 2.934064 2.1693966 6.83799 -2.9693348 -2.5652792 1.5845635 5.1008525 4.68345 5.5000424 -0.6090945 1.397301 -0.23061705 -4.2056513 -2.0116363 -2.7664552 0.19068548 -3.784458 -1.25336 5.822829 -0.6140921 -0.024025533 0.3245499 3.1856446 -1.0231023 10.531087 0.06497084 3.6510282 -3.4253798 -2.0093563 -5.2699094 -1.1227424 0.12498909 6.4921517 2.2035127	L-gamma-glutamyl-L-cysteinate(1-) is conjugate base of L-gamma-glutamyl-L-cysteine arising from deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-gamma-glutamyl-L-cysteine.
119058195	2.8302238 5.4824224 1.6209505 -4.5906606 -0.5986949 -6.1049457 -3.33781 4.231589 -3.5404074 3.5965748 4.4959598 -6.203047 0.16640058 -0.06370182 -0.9643426 -4.5339074 0.3070531 3.0721202 -10.45056 1.4991001 -4.950306 -5.443595 -2.8873103 -9.410524 -3.777725 6.8860655 1.852254 8.435863 -3.7178586 -6.134817 0.32916543 -5.465604 -0.7571597 6.0988364 8.522322 3.906658 -3.2859695 9.712069 -2.0935805 5.443609 -2.968452 -5.015272 0.8244535 -0.82968724 -7.9371834 0.70627797 -1.7154981 2.4614964 -1.6680071 5.900433 6.290774 2.1751406 5.819885 5.1748595 4.0498266 -3.899953 1.3548687 -0.15448368 -0.118293434 -2.5810328 0.40572226 -8.341789 0.1959526 9.226143 3.284833 -0.59418875 2.0481625 -0.030110337 3.5965168 -4.817446 1.5102618 0.77907413 -4.968464 2.5355544 -1.6146113 0.029195309 -3.3207233 5.390783 0.6156846 1.4802792 -5.5180497 -2.8464615 0.53436774 5.485486 2.1937504 -1.1494762 2.2535996 2.2264245 8.008141 -4.951984 1.3139589 4.3222203 4.0740943 -0.98435754 -0.68287563 0.15899612 1.477928 0.13327411 2.4884672 3.1564465 4.7937727 1.190535 -5.63943 -1.6907104 -4.4666715 4.3945303 0.15442862 0.96577585 2.922713 6.56899 -4.2145653 2.9487796 -6.9524097 -2.2781928 2.6230924 -1.0089954 -2.5156288 2.8366797 6.003629 7.8356476 9.656138 2.2226105 -4.513345 -0.59729016 4.0371413 -13.439991 7.4084916 9.366653 -1.9067857 5.2690635 8.37269 -4.664607 -4.9437675 4.1470423 7.9572964 -2.2779417 3.8760047 1.8350679 11.685457 1.9880388 -3.949491 0.35126424 0.95787406 6.0012045 9.291444 -11.485216 -3.7344294 8.885017 -6.2513237 0.51245326 1.0992154 0.2532788 -7.8780165 1.9416404 -2.5368872 2.2127109 5.641204 8.532108 11.690578 -2.053537 -10.352934 2.993781 -3.8358629 -5.951768 6.0972066 -0.67982334 6.477398 7.037915 -4.1827745 5.178904 1.9640423 7.3748846 0.039818138 0.5883182 -2.9128923 0.33970928 10.73325 5.805581 -6.23402 -8.391416 0.38086733 1.6362089 -5.643581 1.3774385 5.4333925 2.457542 -1.9538015 -0.8383073 4.608224 6.6736174 2.935121 9.963897 -1.507687 0.05662535 -0.31254146 3.3566177 2.622571 4.6970625 4.123585 0.8226968 -3.989274 0.089665696 2.975171 4.3855753 2.352154 -5.0823126 0.5371098 -1.4077877 0.9295835 0.47274172 -1.5636729 -0.7485515 2.8650672 -7.302995 1.2120831 -0.74907786 -4.1462007 -3.5940614 5.6541553 -3.0318432 -1.8518791 3.8049486 -3.8208349 5.521735 -13.8006525 0.5175973 -5.0984454 0.52177167 -4.8510203 5.524058 0.28654167 1.2895676 -2.206307 -3.3975244 2.3478923 -0.7993998 9.731033 -1.1894017 -5.252578 -2.914218 -1.1729308 -2.3407063 0.9062843 -2.281841 4.149859 2.4216974 1.1996741 -1.6716936 -3.9958875 4.966727 6.859723 0.8120214 -2.2464771 3.484298 2.4697018 -0.849804 6.4567757 -5.6962223 -6.618578 -4.0853734 1.7022055 -5.0422688 -0.7357502 -2.6961136 3.0838974 0.81228024 2.7771707 -3.9587686 7.2853684 -2.5624425 -3.705803 -1.8822036 1.8183094 1.8009995 2.5759299 9.76785 -0.6237715 -2.5554073 4.4855123 -2.547193 -4.2752647 0.87094676 -1.319191 -0.8289733 7.6317377 2.1076336 -1.4034092 -1.9113512 7.321843 4.519977 7.1415176 1.360744 6.959793 -1.7357686 2.211064 -6.594783 2.570505 -0.26127648 3.3035886 4.3474603	11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoate(1-) is a monounsaturated fatty acid anion that is the conjugate base of 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a monounsaturated fatty acid anion, a long-chain fatty acid anion and an octadecanoid anion. It is a conjugate base of an 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoic acid.
129626796	6.1846833 13.124133 1.961284 -6.1148844 3.65108 -14.549148 -6.1836123 4.532488 -4.3430214 8.695733 13.170139 -8.543819 0.1249983 9.695334 2.6855896 -4.577787 4.1692915 5.2305703 -21.580996 7.4082913 -7.4160767 -10.804696 -6.7804604 -10.389356 -11.582619 10.507715 1.4139601 19.376104 -4.9443026 -10.584122 -0.7830798 -8.847349 -3.9169745 9.253254 19.488127 7.533156 -2.441808 17.68979 -2.8452742 2.4137225 -4.1198072 -6.891996 -0.3028806 -3.6936502 -15.465499 -0.84495896 2.3204672 1.687408 -1.1192436 5.551751 12.1312475 -0.7886128 12.5136 2.3054383 10.095935 -7.8606367 -0.35554188 1.0913922 -3.886138 -8.250214 3.3536701 -13.450492 2.6132908 17.145067 1.5682987 -1.7623204 4.517542 -0.035216764 8.577715 -11.354534 1.0331591 4.8198123 -8.822762 6.612867 1.5264362 4.0384007 -12.744687 11.637115 2.5689666 5.8631916 -8.476665 -2.5019658 1.994774 9.508257 1.7198081 -3.2226949 6.5724597 2.7797687 16.387552 -7.5740747 0.71935403 3.9962213 9.719318 -4.0076523 -6.709565 2.6128144 4.074847 -1.1482904 5.008589 1.7162807 8.036826 2.9191034 -7.522131 -3.8030453 -6.992919 6.1514034 -1.6857976 -4.212247 5.4899364 15.435166 -11.729087 -1.499218 -12.587678 -3.3267534 8.481092 4.5274477 -8.318464 5.174197 10.093048 9.879844 17.541 2.3246634 -7.9000473 1.602445 10.366597 -31.04628 18.865328 19.065948 -6.679668 14.265863 11.41404 -5.9396706 -9.365034 7.301261 14.897496 -1.3837852 6.7345576 4.72111 18.74881 6.567379 -4.540302 0.4128321 4.306922 8.768782 17.208391 -15.587828 -2.4676745 17.946657 -13.748996 0.8630761 5.207192 0.6124438 -16.995922 1.4992236 -4.0931425 5.661792 5.9951468 16.5298 21.866085 -5.308788 -16.922844 6.8411508 -7.400574 -9.810813 8.373226 -2.6018648 11.867344 13.803655 -10.000637 8.582864 6.5073977 15.356647 0.019250832 2.5742157 -2.8490827 -0.45610118 22.578396 9.001737 -7.8810153 -8.533526 0.48864287 3.9850094 -11.8060665 -4.3488474 9.369074 4.324638 -5.9310083 -1.7273103 6.882695 8.321811 10.270095 17.808044 -0.013795465 -3.7122684 0.78628916 6.3744917 7.191028 6.6462135 5.6145744 3.5776684 -4.287847 -0.6474149 5.3202133 5.1559978 11.115492 -2.633731 0.40919036 -6.751217 3.4968867 1.5386133 -2.6679661 -1.5579492 0.7294761 -12.876403 -2.9921935 2.564304 -1.128317 -1.8756565 11.86831 -5.73498 -2.1974456 5.356104 -5.20635 6.095206 -18.745363 -3.1458988 -13.168394 0.6352686 -3.427594 7.126932 9.198815 3.8238962 -1.1357566 -6.3085084 5.6081905 -0.46353695 17.184284 -2.2051454 -13.00467 -7.615273 -1.0264714 -2.5362306 0.87113595 -6.6967545 6.556922 3.1746886 -1.9531235 -2.3245177 -4.06451 5.425005 10.214116 6.094417 -0.024398759 2.260795 6.53956 -1.363076 10.616828 -8.637114 -11.704114 -4.7221837 4.11556 -7.1156154 -0.87143856 -6.1490774 9.869909 -0.3729629 6.620876 -6.2433143 10.986989 -5.367348 -8.140788 0.28602713 4.6958847 0.16833735 10.360423 17.328753 -0.83164763 -7.2725024 5.2304573 -6.111919 -4.3569126 -0.027916715 -6.0639043 1.3229107 9.917447 1.3739554 -2.3944168 -6.3338547 10.081748 3.2500784 8.752784 2.3650954 13.253282 -5.8140144 7.000819 -11.666444 -1.0161313 3.6533017 6.332075 7.3008904	2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine, a prostanoid and a lipid hydroperoxide. It derives from a prostaglandin G2.
7019089	-0.38633713 2.7615528 -1.3943913 -7.6923013 -1.456701 -7.5842466 -0.75112224 2.7694836 -3.4536374 0.4172329 2.655139 -8.266582 0.1598148 -1.2878153 -2.2661746 -3.8419416 -1.6591765 -3.1010509 -7.7074966 3.483105 -7.6537623 -5.17368 -2.7049088 -6.352974 -3.5424151 0.64715123 4.3595366 5.0091867 -3.7202153 -6.379492 1.5537491 -3.9419084 -1.944203 5.827748 4.2561374 4.4005513 -0.66624916 3.8641553 -1.9782381 7.511598 -1.7839265 -0.9553424 -2.3512719 -1.7010257 -9.725776 -1.2410727 0.66665256 1.7718688 -0.5567883 5.98414 5.4723086 2.197373 0.8589674 4.235871 2.9690144 -0.85634524 5.182894 0.8246075 -1.3687086 -4.562589 -1.0173157 -5.8733416 7.515664 6.455943 -4.807815 3.226712 6.01207 3.971452 -0.58508843 0.08990404 0.3531715 6.3974257 -8.165724 -0.53118896 -3.619372 -0.9097529 -4.379242 0.1759488 2.3763194 6.9028897 -6.245578 -1.5015414 -3.3082173 5.9295697 4.828392 -4.650503 -0.44573545 3.0824628 6.682654 -1.1422942 -2.8629236 0.25984266 -0.99508035 3.0247092 -0.71489793 3.7265463 0.28773105 0.7968973 -3.8108895 3.0101016 2.7202542 0.95135885 -2.826729 -2.5766523 0.00967519 -2.785697 -3.8292987 0.86149734 -2.2322881 4.2693152 -4.838929 -5.0306916 -6.5492587 0.6629404 0.2948358 -1.2752403 2.245937 5.211691 0.8700819 5.869351 2.494632 0.5274106 -3.6034718 1.2200913 1.5273423 -7.0324516 8.37222 8.535785 -0.9112666 1.1255113 10.82073 -0.7837683 -5.8578544 5.1537356 4.263586 -2.8349001 -2.439169 0.6611286 11.152395 0.11041704 -2.5796473 -3.0881343 -0.78628147 4.6653094 6.63727 -10.697547 -2.3320112 4.119815 -5.7358623 -1.0316533 0.7033584 -2.4340713 -6.0773716 5.0228143 -0.02890031 -2.0619745 3.81558 4.664877 5.3908253 -3.3533614 -6.78224 0.6561054 -2.856143 -6.65809 1.4192166 -5.1828976 8.876721 3.1712234 -3.5957887 -0.7641319 -3.4444792 6.220924 1.9399064 2.0763648 -1.7736324 -3.831762 9.187629 8.743168 -10.073921 -12.038837 5.5525784 -1.1886029 -3.6393473 3.0616753 5.748048 3.349019 -3.0798342 2.306889 3.2470062 7.38707 5.639522 6.4922924 1.779538 -5.029165 -0.7880395 -0.3044845 3.7707884 3.6228454 2.1622972 -0.87168956 -3.3196452 -1.9864631 1.1603508 5.2815895 -1.6498849 -1.7868505 5.009278 1.739526 4.7287602 2.8634605 2.3195355 -1.2728899 -0.92296326 -1.626807 0.82049507 2.9303145 -5.0990915 -0.3644221 2.7458394 0.6409389 -0.9355305 2.7360344 -3.8038242 2.9485552 -8.769776 1.1809418 -2.4838958 3.732902 -6.835142 5.283178 0.8868819 3.3015466 -6.82771 -3.9893222 4.7276473 1.2134452 3.9537716 -0.5901958 -1.6604482 -0.6370585 0.7922356 3.429732 1.2432433 -0.98187673 3.2794485 -2.321862 -1.6073743 -0.9127039 -4.6579523 0.82230926 6.6790137 2.7660382 -1.5171613 3.085893 -3.4361584 -0.73386157 5.8468647 -1.2649025 1.5866566 1.0631193 2.2919297 -4.825313 -2.139208 0.40170375 1.9945841 2.7138107 3.5960503 3.0980504 5.00705 -2.6297507 -0.95879805 -2.3383474 1.1143608 3.6312985 6.3097515 -2.1445673 0.19122559 2.3127265 -2.0315902 -2.1258333 -6.9834533 1.8332562 -0.55147743 3.399518 7.0727553 -0.0164176 -0.72049296 2.0586739 3.9679964 -1.3478256 9.726415 -0.36645132 5.577862 -5.5299587 -3.4592867 -7.9857097 0.018520515 1.2644135 2.921292 3.2677484	Leu-Leu-Gly is a tripeptide composed of two L-leucine units and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine and a glycine.
11966206	5.019326 21.626509 3.1635773 -6.5178866 5.5875683 -27.284906 -2.065902 15.468298 6.3798575 12.708853 13.615371 -15.036986 -1.338564 8.74353 5.427845 -8.102101 8.420856 -1.8929005 -34.549812 16.419643 -20.469446 -19.334673 -19.628744 -16.663057 -16.888197 6.6005116 5.432742 17.516903 -7.4793544 -15.085663 -0.7956016 0.0031630844 4.2029963 17.263712 19.105762 8.708252 4.0480943 18.312807 0.3445753 4.7356057 -13.088522 2.3731027 -5.080326 -7.761573 -20.1043 0.7036084 7.035148 1.1577572 -3.0100443 11.049872 20.073776 -0.1481078 11.552699 12.06303 18.714485 -3.7939785 3.0802798 -0.13182491 -7.8165426 -13.262982 4.4172654 -12.6815195 13.189813 16.904194 -7.107216 -0.47270736 7.1393886 2.249117 5.216119 4.474318 1.5705744 9.534697 -21.608088 9.024466 -1.2289022 1.8461919 -18.946318 8.729905 5.95359 7.423966 -8.958227 -10.653468 -1.1449182 9.2268305 2.4463053 -4.2076283 12.047649 7.9611745 16.527576 -9.856571 -4.6599236 -2.6775856 6.484354 5.2185903 -5.7579436 0.6174953 14.184526 -3.2659552 4.0736537 2.1880646 10.1760025 8.703435 -12.926069 -3.9835112 -0.0012226254 -3.4798355 -1.1297736 0.9353866 6.3724365 21.737816 -18.177288 -5.6218033 -12.071409 -2.264377 13.557606 -3.9767902 -2.6325774 3.000163 12.851098 14.054207 16.22786 -0.32507008 -26.48788 -1.1282288 10.726312 -20.316721 29.15716 16.173996 -5.1215544 19.53957 13.328118 2.5421739 -18.90752 19.444738 27.942087 0.32188147 6.6292253 0.06981821 29.860487 16.152716 -1.9387318 -5.6952324 4.6565213 18.107607 28.647905 -24.31253 -7.340717 25.652569 -23.507118 4.843583 16.293633 -0.17013064 -25.378181 4.426751 -6.4814463 5.9808536 22.131601 21.34301 24.441168 -12.150106 -15.877975 1.2573438 -22.316534 -9.995131 7.4171925 -12.255756 33.129684 11.079998 -16.406069 -2.4852948 6.093413 12.278034 13.422079 -6.4529505 1.0402852 -6.7025576 26.561905 11.691331 -3.012969 -5.3459225 2.3941836 -4.103436 -8.763998 -0.23666644 16.556349 2.5235896 -2.6046154 -4.301052 3.4102626 -0.9959712 17.486984 12.352087 4.298576 -6.2742143 -5.175632 8.249615 4.1804733 -3.0443897 -2.9261744 -3.3834517 -8.822003 -9.651397 12.884851 16.8643 2.3403661 3.0989068 2.8848755 -2.5537076 13.242851 14.427601 6.55942 4.9006824 -0.5719569 3.9654894 2.5553324 12.44234 -7.8884764 7.732791 13.85157 -1.5297394 -4.0909066 -8.068137 -8.418227 10.042125 -17.662745 -10.707597 -6.350701 4.4868283 0.7810719 -1.1394664 0.27781048 12.895121 -8.0347595 -5.1842704 -0.14695978 1.966588 17.701046 -3.6305418 -4.616133 -6.031616 6.064115 0.9002661 -2.0162015 -4.7852445 13.055572 -3.9594486 0.478025 -9.26365 -4.73175 -1.6832358 15.687207 8.392863 4.1198993 1.8178767 -3.3617039 7.951537 5.4910493 -21.082596 -4.645223 -1.6911021 -3.029116 -10.48296 -4.4408655 -2.1697874 5.6524763 -3.3761568 9.92832 2.8662822 9.511665 -8.205879 0.32148317 6.7872405 12.93606 -1.7845232 23.957056 6.208288 -4.1471534 -13.735036 -1.5319343 2.0458963 1.0013871 -5.9549294 -6.5611997 0.9785713 13.371198 -11.40683 -0.7481949 -5.985002 10.3949 -5.7310944 15.800972 -5.766078 16.578558 -7.4833903 0.92868406 -19.03454 -2.7500749 7.711553 9.044094 7.47141	2-hydroxyglutaryl-CoA is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyglutaric acid. It derives from a glutaryl-CoA and a 2-hydroxyglutaric acid. It is a conjugate acid of a 2-hydroxyglutaryl-CoA(5-).
52951627	-5.3388567 11.804259 5.1972237 -4.9905767 -1.1422788 -32.9282 -3.6671398 3.0075824 17.075798 6.4668584 7.487324 -17.321106 -12.589351 25.323902 15.283888 -4.876066 14.273787 -12.079733 -45.75244 17.711004 -10.658348 -25.56308 -15.021899 -15.322465 -10.98883 1.745405 2.4495382 18.030817 -1.6573901 -8.299537 2.212417 -1.3163863 10.006904 13.196712 24.915598 4.962901 -6.1236587 15.582316 4.969859 -3.6801476 -14.009556 3.5126953 -4.951091 -8.625232 -0.3650597 0.02595196 7.03774 4.8875766 2.8448098 35.411766 14.894404 -5.7384334 16.132118 7.465339 18.473948 2.8060927 -11.918425 5.869511 -8.165698 -5.768474 1.7664528 -12.835252 -1.6972107 9.805828 -8.329204 -1.115851 5.804085 6.7367916 -2.5175352 -4.9640303 5.952186 4.6029572 -13.338716 6.399272 -2.2393177 -12.218458 -27.273514 27.415062 7.3012524 8.113965 -9.105047 -13.788728 -6.2174797 2.860656 8.603598 -1.6064312 11.49181 0.5898914 19.951494 -9.8278475 -2.9430652 -7.4623795 0.6626197 0.87468016 2.0682395 -6.491567 13.402078 5.955804 -4.1368155 -3.631918 12.12135 -9.349832 -26.085062 -2.6171675 16.032621 8.697221 0.7608882 -0.24985076 6.7507834 2.8435867 -12.879141 7.4991503 1.8882896 -5.411598 25.045181 -18.70662 -6.7126575 4.497905 17.895191 20.886509 19.414713 5.256739 -18.62716 -6.3329215 14.061662 -33.42595 24.952238 15.370304 -22.259832 13.14338 3.377756 6.1565776 -24.024326 20.220507 41.446335 13.12443 5.737133 -7.2602406 26.822733 28.101849 -18.13755 -2.183717 2.5085485 12.277852 39.01686 -20.261387 -12.062407 19.172482 -24.469183 5.029506 19.998259 1.4715323 -30.06601 7.6026993 -4.7890663 11.167461 30.69528 16.242838 26.976877 -15.291153 -27.114367 3.6433802 -11.759475 -8.15197 18.369781 -5.85362 45.435783 14.532975 -13.667872 -2.4767375 10.654911 18.686115 17.117386 -6.9403915 -4.1601996 0.5689205 21.51179 17.493782 -7.5603666 1.6591997 -10.429165 0.47588006 -23.480854 -4.8938065 7.1192203 -8.174088 -1.0293888 -6.269936 3.127468 -0.9261358 14.009677 8.386526 3.988638 10.383082 -5.8714924 9.371815 5.781701 -1.1006317 -0.2097422 0.70522845 4.2155914 -9.473983 10.13505 19.356583 4.058185 -2.0424373 -6.19667 -3.183525 3.8626702 11.926318 -1.904825 4.626192 -9.860019 -7.034736 -1.5414857 10.8450365 -2.2744691 6.203708 6.444949 -13.062897 -2.0228295 -8.914315 -7.0858974 11.362526 -12.086184 -13.760618 -3.2690861 -0.3079024 10.396517 -2.0123172 4.6202555 11.933744 6.8512964 -1.5395478 -7.8145056 -1.0462375 13.291159 -1.1202971 -18.030113 -10.312707 -4.020354 -9.849966 -6.699095 -2.9281301 13.376528 3.3718693 5.797021 -8.397939 -5.954452 0.58312607 5.011392 10.274993 -4.1001496 7.0089483 5.8059344 8.23921 3.8156388 -26.785187 -6.648606 -3.4335518 -11.139876 -16.072123 -2.0206861 5.483036 -7.1586895 -3.2576609 9.979492 6.8094635 12.248088 3.3084402 5.2452526 -2.20625 0.5383688 14.69584 29.956842 18.856848 3.4840577 -2.7765832 11.9462185 5.3711476 -10.105103 -9.535841 -6.251393 4.843363 19.403885 -17.470633 -4.516574 -5.1105227 25.958311 8.9253845 6.08079 -4.1344633 30.917442 -2.4926755 8.652837 -22.66785 0.57573533 -5.9706116 12.660443 9.533752	Pedunculosumoside A is a homoflavonoid glycoside that is ophioglonol substituted by a prenyl group at position 5' as well as 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl and beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. Isolated from the whole plants of Ophioglossum pedunculosum, it exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a homoflavonoid glycoside, a beta-D-glucoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
5289324	7.448926 5.909236 -1.7531669 -4.2860904 -5.2262254 -6.65023 -5.191833 1.0052001 1.9438047 8.848381 6.7341433 -5.6365857 -1.0824882 6.574561 0.24829292 -0.63220876 12.378634 -2.2075522 -9.506148 7.084184 -5.9984994 -8.68134 -9.104431 -2.6263108 -9.841802 1.5953519 2.6041393 16.709877 -2.0247262 -7.234927 0.43620396 2.2263832 -1.305037 7.468418 11.280828 -0.15903288 -1.5598598 7.3113065 -2.6391876 2.62434 -6.794304 4.6464376 11.359678 -0.41284463 -3.320776 -2.3826993 2.7322738 -1.0663596 -3.3114138 6.8831954 6.9416943 -4.8371882 5.688445 0.19084062 4.390869 6.5500417 0.18125747 6.0335937 -2.4652221 0.25978526 6.7427573 -7.475512 -1.9920298 12.82732 -6.5401416 -0.7831785 3.086748 3.0686612 6.125708 -3.0602353 -4.526403 4.6531367 -6.6556907 0.5492999 3.513954 -7.0269384 -5.3532457 9.052858 4.1946616 5.0282073 -5.8466163 -3.9553 -1.5042877 8.935695 3.5706093 -8.689615 4.0398784 -2.644602 12.66814 -5.8184295 4.6036806 -0.4142869 -2.9056005 5.850234 -3.4140818 4.2686157 0.017818749 -1.4138118 -3.3421993 -3.2902527 1.6839473 -9.647902 -10.218681 -0.89062226 3.601538 5.0331125 -9.743353 -10.898964 -6.5236526 10.488534 -8.497543 3.2204187 4.8153768 0.46184257 6.1821465 -6.341156 0.27838594 1.6510968 5.4962807 8.250709 2.912382 3.0874863 -3.6693058 -4.320155 7.4841237 -12.397098 12.169878 5.309261 -4.3131385 9.149702 5.25693 1.6477547 -11.293188 4.753585 8.873823 2.4533587 6.2946253 4.576352 12.068427 8.089287 -6.1972914 0.5420537 0.18357019 6.24806 2.4846346 -8.544787 -6.5547857 8.003847 -6.149678 1.6924226 -3.565736 -0.36871377 -6.931113 1.3168834 5.9499636 -1.3249073 7.9751167 6.707836 10.390888 -4.009779 -13.542329 1.6573784 -8.005259 -5.053729 -11.982383 -4.6269255 11.698341 4.544521 -7.7887444 -1.2043194 -0.04484675 4.063737 2.1490886 2.9241724 -3.4236915 -2.6803343 3.1361043 11.549491 -3.5220711 1.0512313 -0.9603324 5.649554 -8.693753 1.9290388 6.5824447 0.70728934 -2.9377701 -1.2579714 2.9009957 4.2362795 9.864145 9.089071 6.0879107 -7.0993857 2.107702 2.2314897 7.911832 2.2089167 2.9852307 4.147622 0.9564874 1.7223073 6.446099 8.8855715 4.7068014 5.3732142 4.0807114 2.0929494 2.1315608 8.804238 -0.1116436 -2.0294006 -5.065339 -7.659928 4.3177247 3.0934634 -0.9534745 -7.525882 0.8523857 1.9066734 4.9794955 -2.1361973 -6.820588 2.515928 -1.0318954 -5.4304137 -4.3719597 3.3509998 -2.0495913 7.7588778 -0.47505116 -1.6261218 2.44258 -2.4260836 2.2206075 6.4212174 6.044257 0.97553056 -2.3726301 -7.63 -4.9626565 -0.94986266 -3.4783254 1.9895169 -5.984776 -3.5239277 -0.58298355 5.789486 -4.123148 -4.794635 4.7281923 0.5073939 -3.1943607 1.7594635 -0.115268484 8.00804 7.265968 -5.8995414 0.9300852 0.6864399 -5.4161873 -0.6373765 -4.2928243 -1.8562541 -5.851145 -3.6014018 0.16668472 -3.6064355 6.916179 -2.593366 -4.4119635 -1.0028721 -0.89987344 7.335795 8.764146 -0.8902754 -4.30919 -5.3271384 -2.9822311 -7.4408154 -11.026849 -3.304098 1.7846687 -0.4367106 -0.19474056 -8.515047 -10.514502 -3.511449 11.059915 3.5096142 5.584748 -3.2841463 13.723005 0.08533852 -3.0285354 -12.919337 2.1957004 -3.6065931 3.6409254 6.8659406	3beta-hydroxy-5alpha-pregnan-20-one hemisuccinate is a sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5alpha-pregnan-20-one. It is a dicarboxylic acid monoester, a sterol ester, a 20-oxo steroid and a hemisuccinate.
86289460	5.3569403 9.0306 2.1665573 -6.058835 -3.522038 -7.9559503 -6.293135 1.0076091 -10.651685 8.656593 14.298633 -6.384475 5.300905 4.338939 2.9594207 -4.8749537 5.797434 5.8515434 -13.073137 4.6747985 -2.9555333 -2.9392102 -1.1688952 -8.807812 -6.698683 6.286733 4.6473107 13.994373 -5.2593517 -6.689989 -2.2450442 -6.5699725 -4.613742 4.989368 14.6384535 7.650734 0.4423405 7.5545826 0.19128975 6.3451576 1.9088796 -8.518977 -1.0046691 -0.6831987 -8.002729 3.501002 -0.28692704 0.76911074 -3.7499385 2.3195698 8.786625 5.8857617 6.7848115 6.103936 2.320242 -4.3425612 -2.4481604 1.2549481 0.8045985 -4.9071674 1.1245095 -8.407494 -2.429622 10.24855 2.7637367 -0.37918532 3.239228 0.48964775 6.215143 -11.992751 6.7171345 -0.76041365 -5.7445145 0.5645106 -1.5514021 3.0419877 -6.021531 8.405351 3.3356729 3.683551 -3.4041781 -0.07205357 2.0561213 10.913925 2.3751721 -1.142025 -3.653378 -0.52271444 9.098118 -6.994154 3.044426 3.1203701 8.022894 -2.7104094 -3.5009456 0.77717113 -0.98992807 1.0154248 0.24504559 2.6323826 4.667819 -0.14132787 -6.0417094 -2.1422877 -7.3229322 6.116631 -2.163321 0.15151843 5.1342688 7.523592 -6.281585 -0.53105134 -12.447532 -5.5865874 -1.0621076 3.019485 -8.134962 6.648415 6.2282696 9.202724 14.859887 -1.0785055 4.453494 1.6505923 9.856819 -19.73807 9.898295 13.314579 -5.8338203 10.057361 9.590534 -7.4266257 -4.496687 1.9057637 7.9729285 -5.605071 3.1153605 0.111346066 12.100311 4.4192786 -2.673233 0.3182487 4.76859 5.985803 9.056395 -14.475742 -3.4902718 8.612497 -6.4840946 -2.0683737 -1.9383397 -2.1678782 -10.737241 1.9554093 -0.78477126 0.79385644 -1.3799112 9.096698 13.95208 -2.5736787 -11.343652 8.0678625 0.19102666 -5.612159 9.122967 0.2055958 2.0177991 10.538034 -3.398623 5.345458 -0.9306473 8.844823 -1.6433216 4.2399435 -1.152205 3.1470542 12.969292 3.474946 -4.9700503 -4.6098204 2.5021129 3.2594318 -6.7732034 -1.0813079 6.6028876 2.3502078 -6.2514133 -1.7685151 4.26455 7.171068 3.6868238 11.738806 2.3492787 -3.341783 2.7986045 7.595642 8.282261 3.3441527 6.579754 1.8853226 0.85037243 2.5015194 2.5934772 -0.42701548 4.9149227 -4.6209803 1.1148365 -6.6133037 4.473916 -3.5066886 -3.069737 3.0528946 7.0750117 -9.278949 4.8260255 -4.256438 1.4593017 -8.188734 5.5646667 -3.5297265 -2.7351904 9.434585 -5.2735314 4.0864134 -15.311806 4.207719 -8.310249 -0.80478233 -4.756888 5.5960865 6.189195 2.215689 0.3440059 -5.7413435 4.5371265 -1.3809997 9.267432 -5.2893767 -8.468918 -8.909822 -2.620931 -1.5423528 1.109978 -4.4838715 -0.2449193 5.7038946 -3.5540853 0.39924112 -4.2524843 11.037373 9.510275 3.2958362 -1.2307112 2.279482 4.397088 -5.6010923 10.568953 -0.6522398 -9.556376 -5.683845 6.0587764 -5.960099 -3.7063313 -3.9914541 2.165292 3.5202727 9.321271 -2.9106364 9.000916 -3.0842288 -6.156502 -1.4481782 1.2254684 3.3019342 -1.2317529 12.605936 1.054935 3.416292 6.5761476 -5.582506 -7.9805045 7.742714 -4.8926125 2.4131765 8.180221 7.83276 0.8690704 -4.187455 8.020944 6.9785514 5.8669195 2.728419 4.7237988 -1.8495371 2.7391942 -0.14979172 0.69093543 2.6296897 3.0176659 1.4261743	12-HPEPE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 12-HPEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a platelet aggregation inhibitor. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroperoxyicosapentaenoate and a hydroperoxy polyunsaturated fatty acid anion. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 12-HPEPE.
441409	4.867245 8.01248 -1.1606573 -1.3136944 -6.3677917 -10.36332 -4.1743913 0.55360556 4.103381 11.475822 10.638426 -6.883049 -3.4595904 10.416823 4.1317577 -0.72057647 10.145926 -2.1800375 -14.232441 7.2246614 -9.112567 -14.6398 -10.826646 1.1616346 -8.804801 2.7059724 -1.3012888 13.229178 -0.8077136 -8.05123 -2.4711297 -1.5993569 -0.17847887 6.3737288 10.305095 2.4483535 -1.5663009 7.576848 -5.4276943 1.3893913 -8.055878 4.3033648 9.221959 -5.4277887 -1.3053052 0.009542137 4.4708557 -3.605834 -6.2374434 3.3455017 10.972985 -6.2807784 7.466385 1.4265857 5.8881135 6.7189903 -1.6254393 4.466459 -5.503237 -1.4076066 9.7474785 -6.02593 -3.490929 8.615607 -2.905208 -2.0041802 4.889456 5.1794934 2.0082047 -3.3953295 -3.8972464 3.1887236 -9.6012335 0.9300141 5.381514 -4.6965084 -4.0437593 8.144087 5.0186934 5.319562 -1.6825856 -6.1054735 -2.9849524 5.2840786 0.761335 -7.959806 6.982825 0.23634523 12.559028 -2.9551725 3.8539004 -1.9670277 -2.1112602 0.5243087 -5.0512357 8.877904 4.505516 0.23789777 -3.7121618 -3.5793777 2.091742 -7.6400566 -10.670783 -2.0203314 4.573019 0.9856287 -5.6359215 -9.22267 -2.8639867 10.727605 -12.24714 0.1709364 3.7519014 0.134273 11.4880085 -1.9801531 -1.2838377 -4.209138 4.74196 5.9856277 5.7667775 0.63083744 -10.486577 -2.5874047 8.868336 -12.164315 10.863831 7.828957 -3.9328604 11.349518 4.8461537 2.8864713 -11.04086 2.6464086 12.028161 4.798719 9.231188 1.9908676 10.157035 7.7627764 -5.0020475 -0.38869512 -1.154867 5.3084264 5.3134255 -7.6812453 -6.2210617 6.6897516 -3.2975156 -0.17408323 -0.030354828 -2.3234005 -10.980877 -1.3898804 3.360419 1.0838319 9.317476 5.3581285 5.7585983 -2.7420244 -5.3879843 3.4185677 -9.329394 -3.8236027 -7.102724 -5.2068524 12.590801 2.0255153 -12.56118 -2.4503725 2.9862888 6.1520534 4.021541 -0.78597516 -0.5441911 -4.634631 5.5036874 8.707471 0.61501825 2.7513742 -2.7108681 6.6170197 -11.507414 -2.724513 4.317929 -0.3717012 -5.912342 3.8442755 2.6084704 1.7219558 8.245299 8.461036 6.0638556 -4.896904 -0.028201066 2.004517 11.734824 0.18748224 -2.1575327 1.3825768 -2.0599623 -3.7961152 6.8241563 9.50313 6.3625007 6.8186426 4.42031 0.270448 5.3493543 9.189807 -1.5448953 1.4368651 -4.5518074 -5.957097 4.331091 0.09609607 -1.7122715 -0.74247026 2.4927897 2.5180755 3.141154 -7.9163013 -3.9479015 2.1809468 -2.4051023 -9.0426 0.5480067 0.6932454 1.818537 1.8707057 1.7129724 4.558007 3.7114127 -2.3628368 0.66952604 2.3251653 4.624607 -2.4297183 -2.200492 -10.12695 -2.5883744 -0.41095585 -5.92389 2.6575112 -2.705469 -4.462162 -0.017312229 5.8289695 -1.8509593 -4.8686104 3.964672 1.5316556 -2.1646233 2.550332 -0.8900649 5.8892603 2.9829602 -3.2095551 3.3257174 1.943388 -4.9325285 0.56062114 -2.529924 1.4964119 -3.5114264 -6.0438514 1.3198553 -3.2394261 3.9211628 -3.74915 1.6350039 1.81704 -1.606086 6.55039 12.214596 0.44424972 -0.1932168 -2.954941 -1.777155 -4.675201 -6.3431892 -7.5063705 -4.125005 2.1029768 3.5437467 -8.20358 -8.417182 -0.40378165 7.79809 3.8580453 4.949203 -2.5414848 13.653691 -0.902482 -2.190279 -8.703353 1.7907395 0.28737107 5.3467574 6.426587	Prednisolone sodium phosphate is an organic sodium salt of prednisolone phosphate. It is an ophthalmology drug used for the treatment of short-term inflammatory eye conditions and helps relieve inflammation, redness and irritation of the eyes. It has a role as an ophthalmology drug, an anti-inflammatory agent, a glucocorticoid receptor agonist, a prodrug and an anti-allergic agent. It is an organic sodium salt and a glucocorticoid. It contains a prednisolone phosphate(2-).
6921435	-0.36062986 3.1448753 0.6767888 -2.7560828 0.03948311 -5.261557 -3.5140302 1.530125 -4.1088 2.165335 3.4245229 -2.7840292 -0.117633566 0.18118289 0.23363298 -1.9550223 -1.2841603 0.32681328 -3.2606342 2.0977933 -4.657858 -1.8014882 -0.9611381 -3.7756984 0.29040453 0.7141056 0.43007392 3.0370252 -0.32901418 -3.624268 -1.9282943 -3.8651388 0.025053203 1.4903252 0.6349149 2.1250489 1.1244038 2.2199738 -0.19094236 2.8577466 -3.0240633 -0.5869287 1.5574216 -0.45291975 -2.8315744 -0.19039044 2.9942667 -1.1278822 -1.7530196 1.5780944 5.2319775 0.6742416 1.9834268 0.98203826 -1.0265483 -1.1513642 0.6548566 -2.4756882 -2.8161073 0.31038368 0.20790035 -0.45846242 0.7470148 1.4383035 -0.7137412 1.970893 -0.22001176 -0.7368739 0.1715625 0.2738097 -0.08007783 3.2207026 -2.06225 -0.08389737 -2.3401482 -0.32288834 -1.9642847 1.9024928 0.5676613 3.946048 0.092845194 -2.7816741 0.2750007 0.8265574 -0.634786 -2.4057386 1.7756081 0.31413695 2.0381181 1.6001463 -0.5617927 -2.1714926 -0.8880261 1.4148414 -1.3388128 1.5582741 -1.036522 -0.13148639 -3.8012924 -1.0378636 -0.32773244 -0.6499904 -2.1647034 -2.7160041 -0.0068838596 -0.13804384 -0.46363187 -2.4389384 0.43619475 0.63120365 -1.4496148 -3.458013 -3.5384812 -0.17533094 3.3651958 -1.6919618 2.878258 0.64423543 0.78624845 1.6951038 1.7699534 -0.98065466 -3.4574404 -1.3748167 2.687474 -3.423565 2.229487 4.2120786 0.64830625 -1.1520777 3.6957755 -0.118075706 -3.5163937 0.9138317 1.369483 0.9629887 -1.4837697 -3.441639 2.2510228 -0.1334725 -1.3545419 -0.20078255 0.8116017 3.664429 6.358716 -3.5051248 1.2415066 1.3272343 -1.7722081 1.3997751 3.9479291 -2.016364 -6.5342264 -0.045039758 0.2566764 0.37482223 2.4898443 0.3896671 0.89491856 -2.9269764 -2.0911505 0.46390387 -1.3175255 -2.6524034 1.6233807 -3.0115426 5.0052557 1.5520577 -2.2784574 -0.028932258 -0.9645327 -0.032342 2.9842694 0.08046215 2.1941373 -2.0581717 3.70466 0.27951592 -3.052064 -3.4698944 5.253892 0.41807526 -2.671847 -0.088038996 2.0670238 0.41294324 -4.6016374 1.9201387 0.3161363 1.9500589 4.7629104 2.1065068 -1.0205275 -1.7625523 -4.868264 -0.23125048 2.253467 1.3452237 0.30586493 -0.48307687 -1.8697152 -3.5780263 1.5007254 2.6054077 0.8892561 -0.34360033 1.5938163 -0.4248325 3.4433777 2.5063896 -0.24329513 2.272778 0.015391655 0.75646496 2.1211414 -0.3498393 -3.4000063 0.34669438 0.51212436 -1.2461605 1.4641985 -1.6940587 -2.2048926 -0.7321112 -5.623801 0.12291438 2.3250637 -0.41773042 -2.1313205 0.516889 0.6669844 4.818159 -0.19296002 -1.0737886 1.0695462 -0.5151352 0.0056001097 -0.50635284 0.53285056 0.10180031 1.3574144 -1.3006288 -1.5053047 -0.8206009 0.5771813 -2.2414408 -0.44294104 1.0861918 -4.1213064 1.5533987 2.4029677 3.7298214 1.1022125 0.10976459 -1.7840345 0.4134217 3.106052 -3.1613784 1.132632 -2.3427196 0.18251532 -1.7253789 -1.064442 0.12024667 -1.488084 0.36432487 -0.7840039 0.3616913 2.7356186 1.4158807 -0.3776636 -0.28097832 2.1294773 4.3639946 5.627531 -2.214415 2.1523654 1.5405418 -1.9199088 -1.6396158 -3.4605093 -3.0617988 -3.1479962 2.1745787 3.0482302 -0.41503352 2.1950202 -0.035480224 2.2205586 -1.210233 4.121991 1.738771 2.6460345 -2.7116547 0.24088539 -3.6997545 -0.2464602 0.60956055 2.1084628 2.313356	(S)-3-ammonio-3-phenylpropanoate is an optically active form of 3-ammonio-3-phenylpropanoate having (S)-configuration. It is an enantiomer of a (R)-3-ammonio-3-phenylpropanoate. It is a tautomer of a (S)-3-amino-3-phenylpropanoic acid.
4781	-2.1602476 5.7240815 -3.6479752 -1.7593648 0.81178564 -6.2726398 -8.110007 3.859562 -5.3568983 4.280857 4.5299535 -6.7164216 0.22181624 5.1588535 0.70097524 -3.6270728 2.3520684 2.8494024 -7.863218 2.7861204 -4.3975325 0.40893734 -1.4163504 -6.155704 0.9487313 -1.2879342 -0.4040013 6.8850555 -3.2978144 -7.2368145 -2.4067118 -3.4637856 0.86098397 3.0800028 -0.11055174 4.051863 2.8486001 1.8765832 -2.1176996 1.4408016 -2.978676 1.8394127 4.7020597 -1.9994353 -6.7152324 -2.7886374 6.758278 -2.7204628 -0.7416289 0.64701444 7.850605 2.0291684 3.4837341 2.3628654 -4.8992157 -2.9899528 -2.3210783 -6.640896 -5.307183 -0.6066165 2.010547 -1.3249276 -0.518067 3.5965023 0.41353625 2.3285787 -1.2785659 0.6855314 -0.7573513 3.291625 -1.1608565 2.0365937 -2.0719926 1.5952187 -0.11530654 -2.3092942 -1.6316774 6.3689938 4.8008714 6.578692 2.4402788 -3.8200288 2.9998393 3.3647327 -3.579734 -1.4066164 5.028148 -2.0960016 9.321569 -4.851035 -0.8234164 -4.403011 1.7547396 1.3494532 -1.625497 2.7732701 -1.1470854 0.1840896 -5.0205183 0.99572974 -4.579914 -1.4543943 -5.7929144 -0.3625877 2.9495816 1.7393293 1.9737084 -4.371007 -0.29206756 4.527972 -0.8962519 -5.2051244 -7.333666 -4.1118984 6.0035567 -2.584035 4.211547 2.3183224 1.4987578 5.551946 0.59340173 -2.0483959 -5.9668856 -1.3667167 7.8150854 -7.2368417 5.8461804 5.7242746 3.3595648 3.0011308 8.098533 -0.96964735 -7.63046 3.3945677 7.0813313 1.5058386 0.018980652 -2.2859948 -0.16497093 5.312163 -2.095591 -0.35017157 0.16409959 3.9844275 12.189314 -3.99713 -2.046211 4.5574594 -4.8081546 1.03978 10.525276 -7.073973 -12.617869 1.643892 -2.9572496 -1.405169 3.2442656 0.64599425 3.3443086 -7.4744363 -2.8626301 -0.87789035 -9.245306 -3.2810779 4.7131667 -3.9414659 12.86128 5.1160517 -5.446267 -3.6031406 -0.4648423 -1.4066129 8.289524 0.44792312 3.0465863 -5.000306 5.2308106 2.107284 -7.669747 -0.38009933 7.6481733 1.3335062 -5.192087 -2.0048733 4.628479 -0.006625876 -6.3527822 5.0749187 -1.5763254 0.7156646 6.959413 -1.0765104 -0.35950738 -2.3059213 -5.233761 -0.5017303 3.1911316 1.7314227 -0.07045039 1.3600743 -0.23087189 -11.954626 0.31615075 3.5972126 1.3155963 1.5673 2.9444559 -5.127525 5.44985 2.5817058 1.1768677 5.8273125 4.168773 2.4381914 3.9991384 1.0449107 -3.5580134 0.9817214 -1.8433335 -4.885054 2.950093 -9.687807 -6.033836 -2.990493 -11.443927 0.14297152 4.660343 -3.64318 -1.5149878 -2.8233702 2.4462156 7.4890304 2.7497404 -1.1501629 -3.138333 -0.4913928 -0.6127333 0.023417655 0.8277582 -1.7959532 -1.0544734 -7.0198584 -4.794247 0.14909641 -1.392365 -2.454625 4.629905 -0.19285424 -6.52142 3.1106563 5.9509664 8.206355 2.8080297 -1.953271 -4.997301 1.0136234 4.672698 -4.694126 -1.9578335 -6.60131 -0.8140867 -3.031118 -7.7033005 1.4687681 -5.598257 -1.8684385 -3.4077058 0.06462383 2.2310588 5.5695353 2.775595 -4.5371127 0.8763627 7.1649036 8.992396 -3.5490828 1.8634436 3.3970068 -1.3088851 -3.036157 -8.373013 -7.067791 -6.2166457 6.214442 4.891936 -1.3534474 4.182084 -1.225456 5.469098 1.0210619 1.5620456 1.4470758 8.699955 -3.0693324 3.042428 -5.968453 2.8565269 1.2362173 -0.5131294 5.9965506	Phenylbutazone is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a butyl group at the 4-position. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, a metabolite and an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor.
121232646	-0.7884461 1.1819617 -0.57367665 -1.7279384 1.7925315 -2.4315107 -0.47622886 2.8634708 -2.831315 2.4057593 1.78102 -5.567386 0.5970955 0.05627626 -0.49899238 -2.7315488 0.0922262 1.425687 -6.0374045 0.6594501 -3.656837 -1.2136917 -0.70227134 -6.917068 -0.9613701 4.7399664 -0.677562 3.5978427 -3.912644 -3.3525417 -1.3404241 -1.8355147 0.85190356 5.0150785 2.7848198 2.1905596 -4.094146 7.7496963 0.4396482 4.1548686 -1.1311635 -4.0767446 -1.8578643 -0.009749025 -6.799166 -0.7346646 -1.0771359 1.5835329 -1.220531 3.4916499 2.700314 1.8879957 3.5987654 4.316676 3.1008544 -2.1618109 0.62300175 -0.46966824 0.008308921 -2.6592278 -0.42995167 -4.9752584 1.481611 5.4586554 1.1273263 0.5541834 -0.3746331 0.18137567 1.4027835 -0.42862102 1.3315177 0.15934731 -3.5087705 2.304507 -1.3949698 -1.7528739 -1.3878673 1.3157517 1.6964908 1.1478744 -2.2223127 -1.7202506 -0.744901 4.768453 1.2212348 -0.14761876 0.84607506 2.8289688 4.662895 -1.774659 -0.18993776 3.4927242 1.9880373 0.54703444 -1.0301229 -1.2524809 2.1097412 -1.3680801 2.2768843 3.6872277 2.6941576 2.1089642 -2.63295 0.24869646 -4.0252023 2.5740416 1.528417 0.6664563 2.537858 4.833653 -3.3335063 4.0047917 -4.490308 -1.4570603 -1.498359 -0.011184469 0.3423783 0.51219743 2.5708952 4.872114 5.641298 1.4798331 -4.2008085 -2.051095 1.79918 -6.43043 4.7737174 3.7849977 0.33848447 3.6122985 5.4900246 -4.560442 -0.77140474 1.9059145 2.7894044 -1.4579564 2.4254847 1.2209065 7.449662 -0.1540526 -4.256468 0.6808018 2.260334 4.161974 6.787539 -6.0129733 -3.236996 5.3224716 -5.3689694 0.55511296 1.2065892 -1.6260042 -4.0858984 1.3752805 -2.7459912 1.5544562 3.0559168 5.1108303 7.899549 0.06067495 -5.0481873 2.002287 -3.190008 -3.2195396 4.3572316 -0.065139 3.2517161 5.001218 -1.7850604 2.6671891 1.973649 3.9113355 0.30539578 0.1888251 0.33162653 -1.0840334 8.155227 2.4645605 -5.380093 -6.0564165 1.2840647 1.1880347 -2.1855888 -0.85074306 5.11298 2.7799752 -3.4335558 -0.16758299 4.2761188 4.368015 4.8182883 6.664505 -0.6048888 -1.3034376 -1.9902972 1.2216091 0.124433264 4.0951815 3.59176 -0.6184101 -5.447283 -0.9690095 2.354715 2.778282 -0.7026579 -4.4134097 -0.3485353 -0.21887344 1.0078262 1.1342224 -2.796867 1.9171457 2.5762088 -4.1275 2.3367267 0.0008088201 -4.3867865 -0.5218851 4.6106853 -2.245427 -2.2066278 2.5417926 -3.286718 2.931336 -9.459679 -0.3635981 -1.6627222 -0.3016575 -3.6067612 3.7323825 -0.79419 2.4530792 -3.3388693 -3.2301288 0.70085365 1.812746 5.6861677 -0.09307066 -1.8348708 0.287663 0.15295717 -1.543269 1.3633586 -1.6049762 0.18323022 0.35759374 2.8817363 -1.9393675 -2.3065996 3.3065891 2.741077 0.571018 -1.4451884 2.582763 -0.18604651 -0.17023322 4.4831257 -5.3583117 -3.4183018 -3.050168 1.1205763 -3.9087765 -0.9550373 -2.1795456 2.2627966 -0.095652714 2.1571512 -2.442419 3.8676367 -1.3275188 -3.2720883 -0.8194275 3.261621 3.1080859 0.45256156 4.190052 -2.1840398 -0.94221926 3.1406298 -3.1492484 -4.313655 -1.3496877 -2.131976 -2.0352426 5.4325395 1.0238068 1.2586486 0.077039175 4.097107 2.0765693 6.4059243 -0.06511645 2.7985373 -0.52379316 1.3317512 -3.2916808 2.5126107 0.6528347 3.2597365 2.3854256	9-(methylsulfinyl)nonanoic acid is a monocarboxylic acid that is nonanoic acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a sulfoxide and a monocarboxylic acid. It derives from a nonanoic acid.
13730286	5.070105 4.051758 -0.31355065 -6.0358367 -5.0235405 -1.896639 -6.138996 1.6806448 -3.941203 6.8471026 10.087072 -6.3982496 4.7483454 8.366379 3.6049109 -4.919417 8.133328 0.014131576 -8.287025 0.7828929 -0.067864165 -5.8994403 -4.5672016 -5.2988615 -5.5191393 1.5300359 4.1612177 14.285641 -3.0527577 -7.256359 -0.53159654 1.0679909 -1.1664164 3.5476863 9.975237 3.2612205 1.2053452 1.9099486 -0.024624795 0.26508757 0.5271015 -0.81424063 5.4764915 -5.2011285 -2.3571448 2.471822 0.59832346 -1.2699568 -0.2058775 0.8561373 5.4708176 -2.1604779 1.6092374 3.313782 0.35478157 2.4073877 -1.9370314 1.2655644 -0.16744503 -2.516291 4.4747148 -3.4645817 -2.2070065 7.6535487 -1.9814483 1.1629397 1.4083737 1.9823009 3.3414268 -4.0886436 3.67551 0.69596434 -7.993619 -2.0209217 -0.76801634 -2.3646386 -4.2967844 7.180007 4.9137764 2.9237218 -3.31501 -1.1515914 -0.90821123 6.9779997 1.6522566 -1.1817082 -1.3801744 -4.5406013 8.56252 -3.4461133 0.5372864 0.75016534 3.5024273 1.4169582 -0.47416037 3.466642 0.693273 1.3300036 -2.7030566 0.08345115 3.2668684 -7.4255075 -5.290287 -1.3404013 -0.8928579 4.529236 -2.2543173 -3.458932 1.544368 3.7847772 -2.724589 3.7684002 -6.542842 -5.468036 2.1236694 -4.8432746 -2.3704062 1.8632882 3.5638688 9.797575 5.1808534 1.2116464 4.765005 0.8305466 4.6495123 -10.882358 7.257038 3.3189056 -0.69551444 7.1554775 2.3660693 -0.6965762 -9.101508 3.0135498 7.2323627 0.7721319 0.53008336 1.863933 12.813319 8.540156 -4.4807186 0.5023725 -0.014682829 4.446742 3.536084 -14.381022 -6.1871233 4.866219 -5.283543 -0.42341402 -5.0281086 -1.4418052 -9.887169 3.640595 3.6594005 -3.7221346 1.3106765 7.293422 9.174367 -5.5109262 -6.3994184 4.7951508 -2.1673543 -5.723722 -0.4295524 0.99662185 3.3870802 7.4216495 -3.8188722 0.22388856 0.78508794 7.8811307 -0.9119971 3.2276697 -4.903428 -1.375362 3.7238073 6.119396 -2.8524175 -0.88432616 0.9352038 0.07265577 -7.814974 -1.2929199 2.8785496 -0.40532777 -6.115074 3.0675032 -1.7587376 1.317972 4.580208 7.485299 4.030864 -3.9270813 3.129144 2.503311 6.1210465 -3.2812648 3.6215208 3.51767 3.165697 1.4320086 2.4801304 4.9748173 -1.4828968 -0.6090167 3.4302385 -3.9309664 3.4814832 0.34913743 -1.2196659 2.8817785 1.8819345 -4.1882553 4.214773 -2.5531664 1.732212 -2.7560003 2.8119924 1.2183169 3.3179097 2.4236257 -5.8039904 1.1275853 -5.8268247 1.1275711 -0.2791593 0.81435055 0.68546253 2.4238145 0.3834622 2.3723052 0.5102751 -5.318034 1.8344321 -0.7975714 0.7436616 -3.687998 -3.0401707 -7.669083 -2.909841 0.19819358 -3.4318721 -1.8017421 -3.1053503 2.2621791 -0.077651486 3.0192573 -3.03826 2.63615 2.1013107 2.41314 0.7233896 0.065872476 0.6248045 -0.6456415 4.851684 -2.5103583 -1.477134 -4.52212 -3.2364044 -4.1389546 -5.452169 0.31060928 -3.6843004 3.1402845 4.4693003 1.211867 3.9555721 -1.2413181 -2.4717112 -1.5902463 1.405996 5.9743853 -0.46298194 1.8962286 -1.0743806 3.6100001 0.3330461 -2.7203004 -9.79547 5.063941 -4.0335765 -0.93156064 2.5325785 -1.3274933 -3.1856215 0.72461045 6.9975405 5.778249 3.9895103 2.5618315 4.7370086 2.6794305 -2.1308486 -6.708579 0.9031009 1.7693548 2.0203645 3.9987414	All-trans-7,8-dihydroretinol is a retinoid obtained by formal hydrogenation across the 7,8-double bond of all-trans-retinol It has a role as a marine xenobiotic metabolite. It is a retinoid and a primary alcohol.
4409	-2.7481444 1.8355596 -0.50296724 -2.8309813 0.1137815 -5.1700153 -4.470668 2.5420144 -2.6461527 2.4965174 4.5814123 -5.8174033 1.6366307 5.913458 3.7623093 -1.8975898 2.20798 0.59889007 -6.9149733 2.4642606 -3.4662745 -2.5921867 0.63758755 -5.9714575 0.5481576 0.13039309 -0.7962064 7.105736 -3.3045413 -3.349662 -0.4733205 -1.9583476 2.5487661 2.7980607 -0.8183756 3.4943938 0.56698895 2.5713375 0.77832645 1.1993233 -1.037306 2.2336717 1.1931448 -4.716085 -0.8849957 -2.7864819 5.78053 -2.8670022 -0.06661384 3.4597504 4.607362 -0.34586427 2.6476576 3.1414638 -0.3302817 -0.3248602 -2.9901543 -3.8362954 -2.6776567 -0.5489344 -2.268341 -1.2953441 -1.5384969 2.291451 -1.113498 0.008375227 0.25003853 -0.77401066 0.97278374 2.2888389 1.338701 2.0070648 -1.8668557 1.7446463 -2.3579767 -1.4366874 -4.420752 5.0511813 4.470597 5.0656796 0.23479696 -2.6624234 0.49318773 -0.8013708 0.8198945 -0.6718696 -0.05621013 -1.4841543 6.0687056 -2.0579658 -1.7101852 -2.7388916 0.30204874 0.9249017 1.2885736 0.40958878 1.5789789 0.054003462 -3.4864395 0.022320196 -1.7494934 -3.0975544 -3.745494 -2.3026989 0.8880989 1.6078796 0.4646994 -5.8061485 1.9535316 2.2690303 -2.5080054 -2.39075 -5.1276603 -1.2078332 4.352014 -2.1104498 3.146233 0.815739 0.90932435 4.4164977 1.7908746 -0.26028246 -2.5629907 -1.0557023 5.657205 -6.181198 3.97984 5.711073 -0.4721764 1.5958174 4.4347825 1.0523542 -5.997352 0.82821393 5.452184 2.8544636 -2.2561553 -1.8770874 3.8587534 4.509416 -3.4375775 -0.331597 -1.5443963 3.2121341 7.344889 -7.022487 -1.169733 0.87373626 -5.4290214 2.6171477 6.0766892 -3.4416394 -9.58753 1.713656 -1.8404866 1.0832216 3.1220164 1.1311405 2.7137678 -5.7645483 -3.4923594 -0.23998474 -1.9397205 -3.4655328 5.658682 -2.5869362 5.9386797 4.209502 -3.324488 -1.3133835 1.20345 0.8041067 3.4891438 0.19356206 1.9666997 -3.3216956 4.8859677 1.3993216 -5.5098906 -1.5627863 6.095829 -0.30497697 -5.344721 -0.9755165 4.0095963 0.51535666 -6.0925493 2.7023401 -1.6167283 1.1845175 5.504941 -0.53713137 0.46680158 -1.6927125 -3.41976 -1.7722104 2.4092479 0.6597059 -0.13276337 -0.89420825 -0.37191612 -6.2146254 1.7481322 2.3348095 -0.70367664 0.5119427 -0.19768912 -0.5507332 4.378852 2.8222477 -1.833371 4.263858 1.5020537 -0.59842855 3.685781 1.3911537 -2.511185 2.5039916 0.7161524 -1.6948141 2.3669941 -4.467373 -6.708662 -1.3600242 -6.2858396 1.5057477 4.6069484 -0.14378805 -0.21986246 -2.419937 2.1285439 7.229351 -0.37530947 -4.257964 -1.6056062 1.0715218 -0.31718016 0.45415375 1.1665249 -0.6031987 0.6658404 -2.241699 -1.5168624 -0.8539226 -0.610015 -1.9028565 3.1030023 0.27022392 -3.9373457 1.759762 1.458964 3.8786933 3.58306 -0.8587238 -3.823982 -0.25623128 2.9305737 -2.7340133 0.16721211 -5.361667 -0.6648832 -3.9512455 -3.50199 2.9662077 -4.2648516 0.7740774 -1.6498959 0.43369064 1.1617309 2.4232066 0.34275568 -2.237685 1.7370423 6.714903 7.649672 -2.256611 1.6169012 3.778445 1.2691493 -0.30348206 -7.0285263 -4.7066135 -4.1551094 4.7191935 4.191689 -2.4879549 3.9721892 -1.1275408 5.1816626 -0.1642049 2.908459 1.3344324 5.390301 -2.0293474 1.6691848 -3.8747108 1.0922616 -0.3948039 1.5865557 4.397811	Nabumetone is a methyl ketone that is 2-butanone in which one of the methyl hydrogens at position 4 is replaced by a 6-methoxy-2-naphthyl group. A prodrug that is converted to the active metabolite, 6-methoxy-2-naphthylacetic acid, following oral administration. It is shown to have a slightly lower risk of gastrointestinal side effects than most other non-steroidal anti-inflammatory drugs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a cyclooxygenase 2 inhibitor and a prodrug. It is a methoxynaphthalene and a methyl ketone.
70697876	3.8611777 19.115606 1.7671525 -7.0570326 -8.224589 -39.719658 -10.199612 -1.8436869 20.043264 16.791618 11.624034 -17.428411 -13.699999 29.115652 12.857874 -0.9083364 21.15172 -13.885039 -51.650764 26.578997 -16.56946 -33.285328 -24.980171 -11.986576 -27.452368 2.9256768 1.5165021 34.631744 0.27196997 -15.849703 8.394529 -3.6364121 3.669323 22.539362 39.11003 1.0149217 -8.886429 22.546148 -6.447631 -0.27546936 -24.731186 13.100475 9.605302 -4.683666 -4.0626445 -10.322061 6.8899097 3.4349337 -4.5902395 39.32641 22.606073 -14.762883 21.787077 2.2079144 25.55143 9.293088 -6.943657 18.038418 -11.281975 -3.0557415 10.291137 -22.160534 -5.5746107 29.475643 -13.579984 -6.509784 11.586362 9.700325 4.5050554 -13.719825 -5.61639 12.499562 -21.660564 9.048583 5.240667 -15.508062 -35.078808 33.62441 7.650539 16.504282 -19.127117 -14.633395 -6.786691 13.939965 9.721396 -15.4074545 13.963098 -2.988309 33.693146 -13.802065 -0.41011304 -5.9356103 -3.327466 7.0467987 -6.0223055 1.3168011 12.579304 3.820844 -5.4942245 -9.535671 13.502018 -15.868254 -30.433397 -4.2394633 21.575348 12.951457 -10.434661 -17.069813 -3.6182497 18.399075 -20.169973 6.5149055 5.938575 -2.6067784 34.831055 -19.01617 -5.1914897 9.956233 22.149014 19.65364 18.600653 8.360898 -21.24456 -8.8956 20.517763 -49.533237 37.971794 21.819561 -25.31403 20.877705 7.1380396 6.014623 -33.932575 26.60982 43.13115 13.451971 12.31187 -0.93943524 31.828264 31.431295 -19.899567 0.08376968 0.9880984 10.242315 35.924587 -25.222244 -18.17001 28.496914 -25.623999 5.883168 12.170543 2.236582 -25.905405 8.693283 4.149653 10.831247 34.89966 20.544176 37.366207 -14.840211 -39.335155 2.5413713 -18.908566 -8.245811 -1.0277946 -7.711239 55.425484 19.393839 -27.041698 -5.3148236 14.850208 24.70222 12.986912 -0.5099177 -5.957682 -3.8507035 21.05998 30.085339 -13.871173 -3.5661175 -14.217329 9.053473 -28.647524 -0.8876363 11.355472 -4.954449 -1.6218121 -8.807304 6.5997467 4.017061 18.249044 15.86711 10.344661 1.7576731 3.9177804 10.371466 13.913956 1.951984 6.003863 7.5666075 3.899321 -2.9365807 17.108532 31.795847 15.263111 5.351187 1.5015073 1.8361406 4.784672 21.993635 2.9737864 -7.7135 -19.602892 -15.700244 -3.9611735 17.671885 -1.0459219 -2.1875184 7.507873 -7.923158 4.8771853 -11.282892 -10.358222 14.369258 -11.101239 -21.214172 -14.592093 7.945643 7.2047873 10.5699625 6.027863 9.778056 7.325139 -2.479467 0.2912717 8.018473 20.164661 0.8761803 -21.479559 -18.231844 -11.797368 -2.7701852 -4.5803776 1.1756738 8.739241 -0.22486106 2.265215 -4.1891217 -8.308899 -9.976517 7.520384 8.094104 -9.671976 9.604978 6.244098 19.101395 5.2903647 -27.981266 -5.572207 8.021635 -18.486773 -9.047339 -3.6153867 -0.71105397 -4.3861504 -10.940184 7.8302436 3.9313543 18.174751 -2.9892635 1.5153525 -5.2948513 -2.7669759 13.798555 37.45105 14.303862 -0.4452151 -9.589052 7.603041 2.0466356 -15.409863 -13.079199 -3.206164 8.675804 17.994297 -23.376282 -17.6276 -10.392824 28.784725 8.1707735 11.649021 -8.424723 45.828583 -5.992999 2.2089164 -37.400574 -2.8775828 -11.822577 14.453765 15.7166195	3beta-[(O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4-dimethoxybenzoic acid.
122198246	1.8680768 5.2778835 -2.8255084 -2.2030256 -2.0472407 -4.356839 -4.793858 2.335888 -2.2393749 3.0896022 7.215749 -7.0638723 1.8432666 7.543731 2.2402146 -3.3136604 6.1765327 3.4271502 -12.515463 2.090444 -2.909449 -6.033586 0.15545613 -5.566034 -2.751278 0.17312701 1.7530302 8.542771 -3.991134 -4.8840523 -0.49203348 -1.5298792 1.0292777 5.080569 8.576342 5.1316833 -0.6137835 3.0904129 -0.015080184 0.14190362 2.1452997 -2.589413 -1.8173234 -5.045346 -2.3170924 0.6815638 2.5116298 -0.42016828 1.6139805 2.6758265 5.6190715 2.2228394 3.6943986 5.329469 -1.2198548 -1.1185473 -3.4307065 -2.3734953 -0.03975457 -3.012772 -0.86199486 -3.1624873 -1.4330806 5.648854 0.51864725 1.1647286 2.9207916 3.630074 1.7018762 -2.355949 3.7232485 -2.5237925 -4.8818035 -0.57176256 -0.8769641 -3.1308606 -5.639929 9.949174 6.802528 6.787425 -2.452756 -2.368939 1.2223516 7.031233 0.9262585 -0.3913076 -1.3650857 -2.4251783 9.162237 -6.1219516 0.3306346 0.037411377 3.288921 -1.3474243 -1.6541584 1.9684359 1.2189767 0.5033534 -0.11081449 1.7847438 1.7337049 -4.050556 -6.851528 -0.547426 1.6592984 4.4469824 1.0408978 -0.77244943 2.0089326 2.0618026 -4.6536975 -0.094074994 -6.1513553 -3.4488192 3.396059 -1.5741138 -2.702546 1.8935895 5.650978 8.807164 8.07237 -0.44546807 -1.813471 -1.7766464 7.127354 -11.160064 8.540682 5.0996213 -3.5123978 6.808773 6.2858925 -3.363266 -6.5950384 2.9960895 11.008453 0.22787002 2.6909423 -0.7643587 6.4140344 8.461499 -2.7311833 -1.790158 -0.9392564 5.3626375 7.8511186 -6.430628 -4.053586 5.691597 -6.522085 -2.680362 1.9021938 -1.9952424 -12.800835 3.5587602 -1.80445 -2.0144753 3.7305167 4.055248 5.791278 -4.91201 -5.5284877 5.02734 -3.2119613 -3.3657486 8.766518 -1.9186678 7.1040955 8.510611 -3.0778701 -1.4271052 0.12298638 8.0195875 2.086259 -0.04103753 -2.44312 0.9468701 6.563775 2.3930323 -3.4694996 0.7463385 1.5597451 -0.70908666 -6.5380187 -3.502846 3.672573 -1.8616633 -4.9523053 2.8023486 2.5216763 1.5023448 3.0443726 6.916878 1.7940599 -0.34368488 -0.11122239 1.8884257 5.0670815 -0.43609813 1.7096914 1.3017287 0.93172777 -3.8311453 1.8494217 3.2398117 -0.007483743 -0.98516417 0.8135796 -5.512475 3.46404 -1.23482 -1.1826502 5.009509 4.565586 -3.209187 4.3875575 -1.2032872 1.7499007 -0.67882204 -0.3205815 -3.100092 -0.9390877 -0.7103912 -4.4197426 0.32894742 -8.59293 -0.06823907 0.42260835 -3.6353319 0.50043905 -1.5327523 3.294476 4.788028 2.9364066 -2.459877 -1.4718312 -2.158663 2.3450878 -1.9672339 -1.7164598 -5.4506516 -1.9755739 -5.7136636 -2.1908789 -1.0432053 0.93415576 2.075093 2.273511 0.008588344 -2.123756 3.6308188 5.2697315 2.975786 0.70078164 1.6956453 -0.907192 -2.2912946 6.677893 -4.5101852 -2.8893187 -5.53473 1.2060404 -6.3301296 -6.577836 0.005878806 -3.2711625 2.7596247 3.9613779 -0.67795724 4.7651014 2.6439002 1.1810594 -4.543741 -0.12768626 5.6137295 2.0714378 3.3412898 2.270306 3.5967386 3.8191156 -4.714067 -10.875868 -0.17347738 -5.044799 4.8199415 6.103763 -0.9536299 0.48982626 -0.874844 7.9685307 5.5163283 1.5706711 0.514195 6.5059257 -0.77360594 2.3669999 -4.006899 3.2379556 0.45011657 1.0450337 3.1685307	Pyranonigrin K is a member of the class of pyranopyrroles with formula C17H21NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole and a cyclic ketone.
129011063	6.640721 12.4057865 4.0138245 -12.527269 6.416133 -9.839947 -5.1196623 12.082713 -9.108561 7.5664344 12.775081 -14.446415 3.2630904 -5.336859 -2.0098815 -7.7523866 -1.8293263 10.706642 -19.644346 1.327816 -11.876695 -8.435617 -1.4926412 -24.973055 -7.3050575 14.497471 1.8432852 16.573568 -11.940065 -11.412753 1.2163017 -8.453565 -2.9242978 11.854901 14.640838 11.49955 -7.5960836 27.394938 -4.9846826 11.214393 -5.466524 -15.811407 -3.04152 -6.14196 -19.782614 0.30828294 -3.3803377 5.3267713 -1.4467113 11.380754 15.409641 7.2214503 11.644018 10.510363 10.398851 -15.050436 3.4734464 -2.084753 0.04310289 -8.248804 -2.5148516 -20.186224 4.9109488 24.544008 11.626326 0.4311155 0.03171134 -4.77386 7.754703 -3.1327498 0.2367167 -2.3584793 -10.73988 12.465113 -3.760796 2.8730662 -4.3536196 12.241993 3.2482483 3.337493 -12.873008 -4.2441926 1.15947 12.472738 3.003559 -1.3416902 8.227148 6.960772 24.818111 -12.072657 3.932899 11.531362 11.678724 -2.3600283 -0.3139283 -1.5102882 5.4255776 -2.794016 11.83048 14.361872 12.026907 10.885724 -10.04264 -1.9015199 -15.973366 8.6936455 3.9050934 2.1528094 7.1310453 19.801313 -11.293416 8.397043 -16.966078 -2.3943517 4.413085 -0.5971252 -6.06606 6.4834933 11.281245 17.153313 23.142733 6.6385603 -15.860521 -1.0215193 9.051208 -29.164831 16.125286 21.010069 1.7041767 15.298607 22.043703 -13.156354 -8.959838 10.275474 15.404404 -5.5314784 8.78275 5.3121133 26.55015 0.96084666 -11.435284 1.5627763 0.49759182 10.323593 22.722391 -29.333572 -8.335691 23.467764 -17.342962 3.3486955 7.965342 0.27958268 -13.806403 5.7473435 -10.88077 7.8230076 12.829276 22.64531 28.876814 -3.1495035 -19.40004 3.6790924 -14.102093 -13.467735 16.848845 0.8078112 13.386385 17.039467 -10.9814005 13.329378 8.988758 17.819891 -1.4351737 0.052720055 -5.0828147 -2.1751087 28.268076 9.562245 -20.990541 -23.383131 1.7964712 2.980048 -9.473243 2.2345474 15.110257 9.806528 -2.462288 0.47397095 9.689018 15.198221 4.862866 25.341892 -4.9444175 -1.8843501 -1.5577537 3.9892511 2.7103186 11.808347 7.6321664 2.6751475 -14.265304 -2.9988565 7.9891596 8.270959 4.39186 -13.262405 0.66200954 -0.54575825 0.51427937 3.3127692 -7.3933682 -1.9549013 9.47138 -16.62929 -0.32020432 -0.7894696 -12.874281 -1.9508663 18.270515 -6.6067333 -7.0932693 11.0179615 -9.335533 9.237189 -34.066708 2.4972389 -10.521139 1.1526501 -10.654188 12.682156 0.2230863 5.699457 -10.521798 -9.942858 1.9506401 0.32759956 22.51382 0.09116249 -8.967449 0.39961815 0.19562039 -4.843669 7.361312 -6.7653856 9.294982 6.244106 3.8878198 -6.476111 -6.1516232 15.200235 11.755739 -1.224286 -0.060268186 2.9977796 1.6733565 -5.1671467 11.33842 -16.509756 -13.380308 -7.7472224 3.9585412 -11.1339445 -1.4834739 -9.280164 13.100394 -1.4458106 3.110761 -11.405319 14.893935 -7.5646887 -9.257333 -5.354681 4.1435156 1.128514 4.6317034 22.207008 -8.438236 -11.6528425 13.938076 -6.6597066 -7.424403 -3.0351799 -7.9125338 -4.482942 18.056343 6.1418757 3.743644 -2.5995674 12.293754 8.574098 15.577092 3.115915 11.682503 -1.1175072 8.482124 -13.483764 7.6071777 1.0925548 8.317062 10.613415	1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine is a 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and hexadecanoyl respectively. It derives from a hexadecanoic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine(1-).
132472342	-2.812541 6.377332 0.5073222 -8.512282 -4.250337 -12.226601 -2.1656432 3.011092 -2.4791021 0.523176 5.0645905 -10.771734 0.41607407 -0.6922972 -1.8566973 -1.4862726 0.34274518 -0.66948867 -15.681939 5.197113 -7.7678685 -6.9220924 3.1447308 -8.317534 -4.6009345 -1.8394483 1.3986887 14.2099085 -4.4427395 -8.963778 3.0780938 -7.2676497 -6.3391356 7.2382936 10.546201 6.665671 -4.0196066 9.694512 -1.4382653 7.726207 -5.0678797 -0.13141918 -3.370704 -7.2001543 -12.715985 -3.6979253 1.8388082 2.7245443 0.83165187 11.218337 10.347302 2.8901396 4.158097 2.452978 5.102564 -2.736929 5.466269 0.21523677 -2.285189 -4.8681126 -1.6555377 -9.725383 5.101106 10.600229 -5.832796 3.861884 8.201991 4.0525947 4.787451 0.28590995 0.17709172 9.185664 -11.980642 4.639622 -5.286909 -1.7714372 -8.371126 5.8484755 3.0133328 9.642314 -9.509584 -1.7858839 -6.0023975 6.081796 6.3057556 -7.561022 0.56975824 4.3870006 12.600164 -4.5148525 -2.8010626 -0.9981411 1.1003913 5.6231675 -2.1144967 4.04447 2.846402 -0.70866275 -0.09825015 -0.7781091 5.416928 -2.8156657 -5.4413075 -5.4041743 -6.7416825 -2.382244 -5.1944766 -2.7987006 -4.0224857 7.2272267 -5.790686 -5.662731 -9.792048 1.2506328 1.0024233 1.908794 -0.15461612 6.8332305 1.8763144 4.6698956 4.9766197 0.18272571 -2.5106318 -1.435431 0.7750799 -11.837661 15.299051 14.073881 -3.8216238 2.991421 10.936722 -1.9781594 -10.011914 7.0069847 7.5864825 -2.0624332 -3.1122742 4.929956 16.060205 3.6641479 -6.5687814 -2.1050634 -8.341738 2.1552064 10.699027 -15.696338 -0.8928247 6.877035 -4.5244107 0.7697385 1.9778643 -1.330601 -12.042096 3.8633902 0.43865472 1.8956369 8.569641 8.5012045 11.937226 -5.591919 -11.277765 0.6129902 -2.5522614 -9.178105 -0.35381532 -5.146406 13.027792 8.137846 -4.727557 4.5147295 1.2672977 9.883067 1.7858212 4.7496843 -2.7018912 -2.9281118 11.449789 8.239039 -10.274614 -12.865901 3.0248232 -2.8049886 -7.1931844 2.4416847 5.0538406 3.2553773 -7.346448 5.291269 5.0486093 7.935547 7.9472575 14.421646 3.9937506 -2.6195104 0.29479244 -3.4206805 6.866783 4.536889 3.2545714 0.97590923 -7.363952 1.4078285 3.580245 6.7151427 1.3940537 -0.43359768 4.3122683 0.13473058 4.2231736 4.636634 -0.8293776 -4.526726 -0.49729002 -1.9422009 -2.0789876 1.8181297 -4.0091987 -1.5828553 8.032162 0.8815275 -2.6623936 6.68911 -5.8498726 7.130021 -13.000764 3.8905163 -5.397108 6.2458277 -7.668504 5.2158427 7.698163 7.0136714 -6.918935 -7.4630127 7.561072 1.9877797 10.77573 -0.92594457 -6.598105 -2.0388596 -1.4064064 5.9098973 3.866679 -2.4529874 4.762144 -1.2233166 -2.8430786 -0.25695637 -6.368284 -1.1037381 8.482895 1.525703 -3.8030057 -0.40006542 -0.07406922 -0.5371798 7.221847 -3.44174 1.4178088 3.47713 3.6357732 -5.9514265 1.8245856 -2.0226996 5.9190874 5.3173704 1.9145852 -0.22715645 4.1801047 -3.8126354 -0.8174566 -3.9758813 2.10782 5.22274 9.784685 5.8619323 -1.667379 -6.1386213 0.7518086 -3.996804 -6.888694 2.0158668 -0.11070897 3.8263273 5.2611365 4.513397 1.1182563 -5.2454066 3.0172172 -3.2973008 9.237679 0.629821 8.714272 -11.505166 -0.6318602 -16.130985 -2.6210935 -1.1417443 2.3524635 4.4786334	(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid is a (3R)-3-hydroxybutanoic acid oligomer resulting from the formal repeated intermolecular condensation of the hydroxy and carboxy groups of (3R)-3-hydroxybutanoic acid to give a chain in which five units of the monomer are linked together by four ester bonds. It derives from a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid. It is a conjugate acid of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate.
2724691	2.53747 2.0751035 1.869607 -6.10374 0.96297014 -3.7010255 -1.780822 5.180361 -4.995865 3.0041327 4.8067913 -7.0106444 0.9623675 -3.5492668 -2.3045146 -4.6662893 -2.1975005 4.4393034 -6.812733 -1.2048542 -5.532375 -3.453409 -0.018489003 -11.2304 -1.4594605 7.1823077 0.5499127 6.3423443 -4.577775 -4.970477 -0.18492237 -5.463276 -0.034026336 5.173781 5.101618 4.583259 -4.3923063 12.131749 -1.796072 8.14503 -2.795813 -8.504281 -0.032188836 -1.2732906 -8.123738 0.5175152 -2.3134139 2.3021488 -1.0225794 4.6742563 6.670876 3.0151317 5.2698636 5.8640866 4.053422 -5.7080717 2.11304 -2.260553 0.41467336 -1.9658593 -1.1149814 -8.862091 0.37994337 9.554563 5.6339226 0.4310415 -0.8553775 -1.4399735 2.7776923 -2.3654385 0.14512478 -1.9454019 -4.4234915 4.2183833 -2.6544192 -0.19874603 -0.15660113 3.6645718 0.51678914 0.5203835 -5.427302 -3.0233777 -0.2362737 5.506189 1.6799324 -0.4011756 2.0409691 3.6345499 8.375699 -4.095858 2.0780134 6.5025005 3.9016848 -1.01256 0.26485458 -0.4372247 1.7247567 -0.29112405 4.578997 6.183334 4.7444315 3.4162312 -4.161842 -0.6802329 -8.4933605 4.6378827 1.7297884 1.1352195 3.4213836 7.6129203 -4.1109023 5.7308974 -6.403784 -1.3675812 1.2169218 -0.52602094 0.08573392 2.0478082 4.9085155 7.709761 10.647211 2.2975054 -6.2206163 -1.1384962 2.173985 -11.404791 5.230647 8.328881 1.9367379 4.3743415 9.538444 -6.643079 -3.1657786 2.7271 5.038999 -1.7510027 5.0232763 2.0016358 11.507596 -1.2557559 -5.8760824 1.2573007 0.3823769 4.7562 9.459398 -12.013956 -4.5209293 9.023361 -5.4353576 1.3674642 2.5517175 -0.069467366 -6.176933 1.6473249 -4.728648 2.887826 5.74303 7.9590435 11.416156 0.24581835 -8.638989 2.2794282 -4.9173603 -6.577684 6.531544 -0.17811114 4.536243 8.234139 -4.113811 6.6042867 3.550795 6.8641086 -1.4872197 1.0465863 -1.4883578 -0.7002166 10.900465 4.2116523 -9.624645 -11.519605 2.091092 1.281176 -3.93891 1.569337 5.765279 3.3759396 -2.6568105 1.1608002 4.5723686 8.136962 2.6062813 11.263772 -2.9935136 0.052634478 -2.3165948 1.4879502 0.9269026 6.1853623 4.436242 0.74881 -6.8687053 -1.0964267 3.224527 4.2816577 0.4802644 -7.286591 1.2885071 0.8541136 0.3221472 1.1426443 -4.5195427 -0.7341243 4.555137 -7.762725 1.7171057 -2.0567992 -7.235319 -2.1721137 6.779069 -2.4475715 -2.5575507 4.1818895 -4.864361 4.4509497 -15.516771 1.2527968 -3.1341517 -0.21054299 -6.1028237 5.8028307 -0.6000527 1.5842423 -5.473976 -3.3198652 0.855761 0.46333063 9.745214 0.08112116 -2.8079233 1.851406 0.18169461 -3.268452 2.0133579 -2.0408545 3.217961 2.5527332 3.043367 -1.188076 -3.9097784 5.842225 5.530947 -0.8022044 -1.5155011 2.323365 0.7991994 -2.3085606 5.1323814 -6.423762 -5.5826335 -4.4103336 1.942003 -4.943697 0.18827793 -3.5933814 4.2015247 0.27671868 0.0071707787 -6.329368 7.043114 -2.403283 -4.6169105 -3.0721078 3.402201 4.005194 0.12673512 8.545494 -2.2082639 -3.28902 4.934311 -4.056438 -4.70168 -1.6471702 -3.2124944 -3.40115 7.8207912 3.2486627 1.6803114 -0.67737 5.073588 4.666839 9.265951 2.6212192 5.1405563 -0.2875522 2.4828563 -6.6163507 4.527686 -0.23344469 5.375882 4.252363	Sodium octadecanoate is an organic sodium salt comprising equal numbers of sodium and stearate ions. It has a role as a detergent. It contains an octadecanoate.
167643	-4.817321 9.796696 3.3050117 -2.2370498 1.3458023 -24.622166 -4.9608827 2.2943075 9.060658 3.689327 5.641275 -12.720766 -8.2873125 17.287798 10.102129 -3.28941 7.8911242 -6.1267533 -30.963505 14.060677 -8.4257555 -15.730511 -7.95643 -10.33507 -6.4029336 2.2524354 -1.2032943 10.551599 -0.9160646 -6.9854894 1.4230042 -0.8915913 7.2795005 9.583258 14.452819 4.453348 -3.6631815 9.631123 3.255288 -1.8639009 -10.850341 3.8961358 -2.4084642 -5.2038155 0.44542626 -1.9561187 7.3987546 1.617279 1.2212212 22.029476 11.420633 -1.9436015 9.81727 3.7832375 10.154254 1.5920876 -8.050873 2.4360728 -5.5044823 -1.4820181 -1.2008213 -7.508245 -2.463092 3.8750455 -4.5162144 -0.18815024 3.1174042 4.3452873 -3.7674336 -3.0980513 3.9439654 3.611011 -6.197512 5.034802 -1.7441361 -8.0850315 -18.692053 19.799343 6.0411763 8.289916 -4.52575 -10.922098 -2.4702842 1.691244 4.4647493 -1.6049743 7.916017 -0.09555112 14.620826 -7.9571867 -2.176845 -8.993617 -1.682931 0.5488494 2.2214925 -4.392832 7.627741 3.6050348 -4.8130302 -1.8175757 5.204532 -6.676942 -16.831259 -2.5951126 13.103323 5.6630254 -0.15069449 -1.6545033 4.8254094 2.5807638 -9.64997 2.7768886 1.7127736 -3.582456 19.977337 -11.596812 -2.7469304 2.526962 11.557891 12.600514 12.327274 2.2407696 -15.225108 -5.725789 12.040524 -21.97144 15.785363 12.435013 -14.161008 7.179323 1.7514296 4.5128546 -15.714806 11.572514 27.440628 9.881538 3.3808637 -7.519704 14.118567 17.711761 -10.173852 -1.492533 2.5396626 7.7691774 28.718239 -11.286067 -8.263276 12.8377285 -15.681891 2.9370248 18.022518 -1.4185997 -20.662544 4.655368 -4.339941 8.037949 19.392973 7.485677 15.079027 -11.765079 -14.777557 1.2996614 -9.2293215 -3.6153011 14.4552355 -4.0088673 32.441757 9.039193 -8.020239 -3.4800606 6.4266434 9.70927 13.03707 -5.8112807 0.7480878 -0.21845609 14.460358 9.374154 -6.396166 2.4966009 -4.924634 -0.011947706 -15.98313 -2.9720676 4.4157434 -4.351796 -2.1560743 -3.7634692 1.3101333 -0.83259916 10.974762 1.7386631 2.2063277 6.1254373 -6.5581822 5.0521245 4.4494824 -0.2924188 -0.44014204 -0.9756742 3.0832078 -9.026695 6.5772176 12.392381 4.2179866 -0.38470381 -5.276779 -1.7929676 4.302007 8.300804 0.32342425 4.9321947 -5.798104 -1.8852029 0.30366674 7.979847 -2.6546447 5.456321 3.212277 -9.67074 -0.09090374 -11.013029 -6.252836 4.3881817 -8.104106 -8.9256735 0.5277514 -2.013963 6.482617 -2.6660612 2.9025848 11.005155 6.3916636 -0.58233625 -7.0812716 -1.1020325 7.56782 1.3180158 -10.122017 -6.300801 -3.1247342 -9.5222845 -6.3943167 -0.56432664 8.733143 -0.19532591 5.28435 -6.320134 -5.709841 0.5549613 4.048103 9.173511 -0.8669487 4.3881392 2.6153147 6.909516 2.9146147 -16.525028 -5.16131 -4.523066 -7.1619015 -8.683038 -2.4914098 5.5978694 -6.4851527 -4.5610876 4.3769364 3.3436341 7.130401 4.0748487 3.921969 -1.4431331 -0.54611486 10.652313 23.085936 10.995615 3.6379323 -0.9458321 7.608617 3.9036458 -6.435453 -11.102573 -3.4206269 6.453428 13.202959 -10.52413 -1.3874946 -4.7602353 17.263744 5.0470734 2.5941238 -2.7070994 21.342722 -4.0332336 7.148625 -14.5895405 0.3168263 -5.26903 7.7740192 7.5130777	Anthocyanidin 3,5-di-O-beta-D-glucoside betaine is the oxonium betaine of anthocyanidin 3,5-di-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of an anthocyanidin 3,5-di-O-beta-D-glucoside.
91972214	-4.5674644 8.31078 3.1949496 0.09823288 1.0234761 -27.405622 3.006152 -0.50655246 15.490296 5.855205 0.93444955 -7.2416153 -12.821618 9.720232 8.230678 -4.049956 5.9994707 -11.181409 -32.32443 14.970653 -9.513542 -20.055012 -13.406246 -6.3201904 -11.129079 2.135292 2.1771135 8.652473 0.25256738 -7.639371 1.9776634 -2.0301464 3.1414824 12.605876 20.919355 1.2161769 -7.2121544 13.886565 1.9446683 -0.9644562 -13.644593 5.9218984 -1.5887446 2.1947129 -5.174125 -0.6340231 0.26053828 6.830593 -1.8552338 27.605522 8.931676 -2.547542 14.215655 2.8741446 18.764196 2.1792257 -7.2086043 13.141957 -5.2547846 -3.1722536 6.870748 -8.933095 0.93033993 6.95858 -10.05342 0.603896 6.3221087 5.6014743 0.14882867 -9.166918 2.185504 4.09634 -12.943055 5.5366507 -0.2340861 -9.466713 -23.280287 15.856582 1.1610932 5.610393 -11.281006 -9.670573 -6.992899 4.873467 6.3222823 -3.7268693 8.631337 3.4240227 10.615745 -4.0726247 -2.200913 -0.7112025 -1.9993918 5.3925633 -2.4790814 -5.099643 13.472056 1.7934602 0.75659066 -4.0008583 9.680823 -1.160172 -18.300043 0.56334996 12.0435295 5.164083 -2.6549435 -0.14389873 2.2744513 6.252261 -13.038505 7.717193 5.22721 -3.0783532 17.807821 -11.001561 -4.000218 7.783452 11.839649 11.923499 12.634472 3.9967098 -14.624674 -7.280444 9.566286 -24.301949 22.528318 8.943155 -15.862426 10.693505 0.48019135 4.260318 -15.484861 21.76263 25.993505 5.241914 8.400988 -5.2686896 18.868027 17.619974 -10.732869 -0.60214305 3.6625772 4.0614142 28.712442 -8.200577 -10.919599 20.596348 -15.182562 1.6425674 11.907288 3.318308 -9.757439 3.701277 0.06655225 7.235523 22.953041 10.780316 24.434896 -5.44534 -22.463488 1.8947917 -12.267133 1.1239052 6.831867 -3.6398857 34.857056 9.807862 -15.174843 -1.3918989 12.507436 15.482912 10.559437 -1.9628074 -4.3667865 1.7346903 17.412477 17.107435 -3.7199194 -2.3927066 -13.7970705 5.4250197 -13.165334 0.38303626 1.8700093 -3.175022 3.321228 -9.361778 4.7331567 -1.1210848 9.265553 8.145326 5.205628 9.411334 1.8667119 6.758988 4.0168843 1.7153947 1.9953911 2.2202373 -0.74705946 -4.4532733 8.745077 17.82481 7.3133516 0.74942994 -2.995255 1.0594757 -0.018430835 11.015836 1.3043747 -3.6180873 -10.074709 -4.310577 -5.661847 10.741162 -1.6958513 -0.91379553 4.3014097 -7.7385645 -4.3146534 -1.2290254 -2.714237 12.075965 -4.8353643 -13.394674 -12.190992 5.3527946 6.6545362 6.432153 0.4415918 5.4570637 3.648056 2.6537795 -3.4940886 1.542725 14.456046 -1.0087517 -19.194363 -8.566096 -4.3789635 -2.0227306 -1.4724026 -2.146355 9.407786 3.3959873 4.6296263 -10.440537 -4.104303 -4.291395 4.054423 5.3347797 -7.329331 8.123467 6.1951456 10.559353 0.28476983 -18.36081 -7.6031013 5.1091523 -8.509069 -7.38638 3.5427659 -1.2725468 2.1727762 -6.0580325 8.603682 7.429765 11.723755 -0.6964242 1.470384 -1.2747384 1.4852529 3.196226 20.151365 16.352139 -2.1366637 -9.033612 10.50916 7.013309 -1.6068287 -4.444282 2.5212295 3.1825488 14.067031 -12.705117 -5.56435 -5.8585057 17.091362 5.062595 8.04561 -9.897158 22.918829 -3.2816575 4.1779227 -18.739367 -3.998738 -5.149583 11.564557 5.2294526	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc6S is an amino trisaccharide in which an alpha-L-fucosyl-(1->2)-D-galactosyl unit is linked (1->3) to a 6-sulfated N-acetyl-beta-D-glucosamine residue. It is an amino trisaccharide and an oligosaccharide sulfate.
56951726	4.140747 17.02267 5.7471566 -14.992251 3.7285032 -24.517927 -4.190572 11.65379 -4.7227416 7.3296504 12.168783 -22.84133 -4.436402 0.4137178 -1.8828961 -6.3433743 -2.4599323 4.8632336 -32.74809 6.6359873 -18.798014 -17.801537 -5.4760556 -28.279493 -12.059088 18.467592 3.9349687 17.969166 -10.516536 -15.199813 3.5600703 -9.912623 -1.0582552 17.64557 23.06703 12.971143 -11.65271 30.83717 -6.8270583 15.223382 -13.086106 -16.192522 -4.9863114 -5.5597825 -22.822298 0.9961461 -4.6713204 10.7352495 -3.1247044 23.937006 20.145786 6.930734 15.159933 11.032246 20.00258 -13.378418 4.3056464 4.6337147 -2.5631032 -8.351237 -0.93330973 -27.383966 8.947767 29.002674 7.0861855 1.4381769 2.1302013 -0.41949087 2.0851293 -6.037415 0.24797261 1.4287988 -15.789664 14.464998 -5.073304 -0.16007169 -11.161992 15.636329 2.5756118 5.5091996 -18.846365 -10.18649 -0.6144749 15.0331335 6.235908 -5.3349037 15.728707 9.260687 28.986067 -11.083861 3.902927 7.0917253 9.64476 -0.9519586 2.6789405 0.8309536 8.217689 1.3132479 9.193225 14.131904 17.540281 11.348641 -17.876448 -4.7659125 -9.211879 6.629062 0.22602876 9.797351 7.3102307 19.572647 -14.993977 8.940668 -13.976398 -3.2907662 12.305 -8.263448 -6.397552 11.214898 18.55485 22.247456 26.444271 10.352157 -25.743073 -2.1826425 9.383875 -34.13133 22.508955 28.356895 -5.9523816 16.022787 23.099806 -7.0020647 -15.099789 15.833836 26.796371 -5.853968 11.010156 2.0177722 35.275227 2.8617616 -16.441593 0.99104345 3.379897 12.311766 34.0057 -32.78537 -12.556644 28.17098 -21.524792 4.123655 12.915306 1.9684238 -21.142563 8.605486 -9.08313 10.476137 23.022663 25.584913 36.63375 -4.773285 -26.197033 4.9889345 -17.173954 -15.2733555 16.9651 1.214443 29.258953 17.44144 -13.2502985 13.621734 11.107435 26.43543 2.283889 -1.6729782 -7.4668326 -0.5514407 35.3068 19.433565 -25.807407 -28.685427 -4.1785645 2.2254937 -15.945893 4.661379 15.86386 6.2461843 1.2783084 -3.9906285 14.170883 17.241125 8.946195 28.424156 -3.534628 -1.471221 0.14069837 8.402387 2.9356685 13.882223 7.3128223 1.2795081 -12.284694 -1.5450239 11.558804 12.36086 9.3609705 -13.548988 -0.34226465 2.1835897 4.0185757 6.8027086 -1.5296929 -3.3237698 5.4103475 -14.448073 -3.9077802 5.2392497 -16.677174 0.37978435 21.626308 -11.786049 -8.88494 7.1154494 -7.8016434 13.743777 -36.08854 -3.151725 -15.430026 2.333538 -12.00372 17.98128 0.63273865 6.270119 -11.762609 -5.083354 1.9587458 -2.651252 26.55811 0.74009144 -14.208285 -0.78559154 -3.399303 -7.3022304 6.3542957 -6.298567 16.815922 8.031134 1.6865201 -9.958681 -8.264908 12.987589 14.310496 0.7824366 -4.1927967 11.850522 5.4480653 -0.75774646 10.241515 -22.192837 -15.412144 -1.7758312 1.1193824 -13.023777 -0.5039196 -8.5247555 12.683071 -0.58047116 6.966516 -10.3073 20.725897 -9.379183 -7.180652 -6.7752285 -0.850147 1.036339 13.973038 29.741169 -10.0533 -15.372505 16.626417 -4.0199437 -6.3711653 -5.3398933 -5.7803845 -3.1373377 25.215893 2.2636325 -0.8732572 -2.8681238 17.883162 11.707988 17.417267 -0.16884074 22.779106 -6.4980507 5.7795916 -23.703737 5.810353 -1.2581353 14.488161 12.671304	Ins-1-P-Cer(t18:0/2,3-OH-24:0) is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (4S)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-).
440946	0.65974975 10.659246 8.217342 -4.4248095 -3.1084096 -18.72653 0.19128513 -0.93563557 12.856311 4.9154825 2.7158415 -5.5147448 -7.644271 8.308598 3.5062125 -2.566263 9.79916 -5.741253 -27.091713 10.820525 -3.3293874 -19.460777 -13.0184555 -3.1640434 -11.601224 5.037681 2.0673993 9.844326 0.3518226 -7.175923 2.396495 -4.6320224 3.007249 8.245946 17.756313 -1.418622 -6.115305 13.22714 -1.2868611 -1.5108671 -11.847414 5.167674 3.4893637 -2.562051 -3.765552 0.053695336 -2.82908 7.939 -2.7956707 16.295631 5.976258 -4.8255672 8.133157 1.0037861 10.298716 6.016162 -7.2876225 12.024353 -4.4037156 -3.2659929 7.719624 -9.148177 0.54289013 13.367728 -3.5176122 -4.0212445 3.1555688 4.792606 0.18713933 -9.241837 -2.5054045 4.13481 -9.390065 4.819804 4.818311 -3.8155248 -10.063526 14.836443 -2.2299342 2.8750005 -5.0375333 -6.1375146 -4.111119 2.4002757 1.820706 -2.675149 11.193695 3.3785808 11.797657 -3.6127875 2.4831102 -0.6052643 -0.92973065 1.0676645 -0.8716075 0.7256116 9.06161 5.8798394 -2.1259594 -2.3450637 10.422997 -1.3849673 -14.458095 0.21933278 8.903232 5.725315 3.163432 0.90947986 2.1424003 7.3457847 -6.160202 7.464693 7.194117 -3.8264627 20.167822 -8.941472 -5.8442755 -0.15577348 9.348694 9.686102 8.678144 3.5567572 -16.317774 -2.4574862 6.4267225 -21.415817 11.701347 9.564543 -8.56275 10.790738 -2.41209 4.748161 -12.419133 13.888906 25.786798 5.6702013 8.359055 -1.0591114 19.762527 12.68259 -7.2823195 2.20202 3.7923687 2.6066408 20.184742 -12.003947 -11.459666 16.242754 -11.21217 1.8901931 6.9261193 6.3456397 -13.398195 3.973976 0.46171033 10.147751 18.621254 12.971439 19.207464 -4.870267 -14.7623005 -0.97834593 -9.003108 -4.418254 1.9993547 -0.8936311 31.693958 5.4368463 -12.140263 0.6231053 9.202133 12.018395 8.302965 -5.877119 -6.0048213 1.2871282 14.599694 10.744386 -3.4947789 -0.092939585 -13.504624 -0.4130173 -13.4842005 2.1861057 3.9033568 -0.66911936 3.0753012 -5.0828004 3.2477756 -2.2546031 9.168365 7.741726 1.1937419 5.2710257 4.2755013 7.660368 7.9699407 -0.19271272 2.6726727 2.5306256 0.70407504 0.4204491 6.138458 14.559436 7.49403 -3.3566024 1.0999619 -0.31890568 2.596644 10.228063 3.1494584 -2.6013298 -9.773426 -9.55947 -4.160815 4.8236732 -3.5894802 3.1210856 9.7276945 -3.3848896 -1.0409001 -4.7819047 -1.0979842 11.965933 -5.4090266 -10.82533 -10.2550955 4.6603913 5.801341 4.1217775 2.4158425 0.7628701 3.991374 3.9455473 -4.925665 -3.3904104 10.814584 2.035299 -16.541111 -8.706063 -2.3767078 -2.0463364 -6.096491 0.042578414 9.46346 -0.53312284 -2.4802206 -5.881618 -2.858838 -2.447376 2.8126628 2.893156 -7.89847 6.315924 8.368051 7.851341 -1.6099442 -13.015975 -7.1151834 4.7807226 -10.707404 -6.113657 4.3795404 1.0694371 4.75243 -6.8142757 6.947147 1.968251 5.1360044 -5.617079 3.0101159 2.0469222 -2.5527976 2.804745 16.687296 17.949295 0.06635481 -3.3757172 4.1043487 6.627864 -0.23136818 -5.386655 -3.2991066 0.5809989 8.8019495 -10.134046 -9.992857 -3.591849 13.307364 7.161799 5.760634 -9.040454 24.716024 0.7150054 1.776042 -18.31027 -0.6010536 -4.586255 12.91057 7.5500264	(2->6)-beta-D-fructan is a fructan compound consisting of repeating (2->6)-beta-linked fructofuranose units. It has a role as an antineoplastic agent and a bacterial metabolite.
25164039	0.69907606 11.267527 -6.359676 -2.6679976 3.126598 -7.112846 -12.384478 2.9733362 -7.7598968 6.7785277 5.9536433 -7.593522 1.0057188 15.402201 5.1873603 -4.2943473 4.398533 2.5770268 -11.978369 7.953353 -7.4405074 -3.2687714 -1.699361 -5.955807 -1.574839 0.62110734 -3.0655875 9.6829195 -2.6889877 -7.147323 -3.1444178 0.6624465 4.041618 5.686803 -0.98340964 6.142717 4.625366 3.9272149 -2.9096935 -0.9489958 -3.014635 4.8152094 6.058264 -5.562013 -3.492421 -3.3588953 10.790701 -8.845062 -1.7554734 -2.0246994 9.686421 1.0710003 7.1327124 3.0187798 -3.9587479 0.4692953 -2.0415733 -9.74249 -6.465682 -3.4267292 2.8821578 -3.410531 -2.5835273 2.2520087 -0.41676456 2.6079373 -2.1268525 -0.11907128 -1.7273281 3.962969 0.22027239 4.870906 -4.0583816 0.72441703 -2.6663504 -4.36691 -5.475227 8.615135 9.413863 7.795898 6.376388 -5.823682 2.3324628 0.73804414 -1.1613637 -2.7371805 4.258866 -1.1403282 13.708122 -3.5613506 -5.734361 -10.231755 2.3145647 -0.33190703 0.8431152 4.5767207 1.5647736 -1.6599873 -6.6716037 0.6475893 -2.5053296 -8.105529 -6.2284184 -4.279718 3.3967462 3.314583 0.83307576 -6.4861484 0.78496194 7.054347 -5.2747293 -4.9331956 -7.8856297 -4.094418 6.2021947 -1.8542402 3.868313 0.22190598 -1.2715594 5.989655 6.022766 -5.919768 -7.1987205 0.8173928 9.6740675 -11.495145 8.585395 7.6981325 1.4108998 5.706064 9.606656 -0.13707101 -10.000422 1.4227077 10.352796 5.303865 -1.1383101 -3.957799 -0.07438301 5.052274 -3.8288708 3.6320884 1.4640732 4.159604 12.3003845 -9.944806 -3.407515 2.402083 -7.6187863 3.008806 11.634999 -10.483078 -12.1223 3.1657178 -5.4604397 -1.8891003 4.750301 3.6630278 2.06354 -8.958972 0.8018182 -0.41742596 -7.1189246 -2.9562058 6.378263 -4.9235253 13.705394 3.3539712 -4.7977266 -3.0102892 0.54429257 -1.1570456 10.880203 0.15537558 7.328066 -6.831458 7.4111466 -0.8663683 -6.916883 2.2732658 11.134499 3.306389 -7.510592 -7.7821712 7.2115326 0.25900218 -13.827408 7.1388063 -1.1946528 0.9416581 13.849011 -1.4930706 0.5949988 -5.045896 -5.4186063 -5.6562977 6.7219443 1.063171 -1.8955896 0.8352099 1.6635153 -13.11008 0.5310955 1.7384987 2.335214 4.783692 -0.630416 -4.1290193 9.718182 3.993973 -2.6820228 12.389092 5.466338 2.3161256 8.678389 2.871204 -5.4865413 5.75357 -2.7768927 -5.658287 5.8774943 -13.529165 -8.305605 -7.2967978 -9.897023 -0.59579533 9.419148 -2.8065739 3.9477997 -4.8408976 5.713964 14.893448 4.999221 -7.716042 -1.4240113 1.2703928 -3.528921 0.7119854 1.4102389 -4.8430777 0.23810095 -7.3308516 -6.31273 2.9278047 -3.7022288 -4.456011 7.6918473 1.8476508 -7.2347565 1.7910875 2.2001638 9.156356 7.589882 -1.1608003 -5.2564917 0.14220257 5.885419 -2.0771058 0.24647145 -11.024143 -2.1247578 -4.083346 -9.353319 5.3159075 -7.1904325 -3.3949556 -2.5622027 -0.065602206 -1.1005123 4.9617043 2.2221963 0.36925575 1.86648 8.84326 15.079563 -6.2099576 3.559289 6.5642066 -0.12921356 -2.1224205 -9.980392 -8.086203 -7.7314544 10.635572 5.3329 -2.6321454 4.2251124 -0.5363876 3.8358083 0.6163844 2.2011354 3.538696 10.744688 -2.844189 3.7791197 -6.7048283 3.0234072 5.2234616 2.020368 7.200015	BODIPY TR methyl ester is a BODIPY dye and a methyl ester. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
9860663	-2.8782392 4.835258 -2.2884498 -1.4793174 0.9635848 -8.762405 -4.9403253 1.1703386 -1.576507 2.18369 5.347776 -7.301715 0.6174294 9.596907 4.822516 -0.32177937 2.9575016 0.14728616 -10.643135 4.8648367 -2.8787258 -4.8965845 -0.86443806 -5.7133718 -0.009850219 0.32263696 -0.6884277 7.5433292 -1.3049456 -2.7989736 0.9926202 -1.6931832 3.7777352 4.1296887 1.1040574 2.7280073 0.3486391 2.1117132 -0.5465543 -1.6052248 -3.0663407 3.8936377 1.1079109 -5.1036825 0.9650073 -5.7364287 6.376619 -3.8578277 -0.0047692508 5.677233 6.5905876 -0.7658598 3.9560719 2.5351849 -0.005126901 1.2916851 -5.7144847 -3.5504289 -3.706613 -0.59085256 -2.1848512 -0.75549996 -3.6171358 2.419761 -0.87953454 -0.9578395 1.6340014 1.9800586 -1.4782999 2.7011187 1.5938579 1.2074655 -0.17283411 2.320608 -0.3673215 -3.9442267 -7.804033 8.591177 6.92849 5.765573 1.353502 -4.189149 0.6613423 -0.67761165 0.14368226 -1.7906135 0.88712275 -3.537805 8.9128 -3.774327 -1.1039114 -5.5666943 -0.6411568 0.6980915 0.63958 0.32550254 2.4045064 0.56853634 -4.0815253 -0.93147993 -0.52610606 -5.8742576 -7.669646 -1.6524132 6.7369213 2.977949 -0.5474849 -5.010883 1.603844 1.4843049 -3.971534 -2.7168758 -2.89213 -2.4331257 7.960722 -4.1822853 3.0115492 -0.12050914 2.3305252 5.0408764 2.67854 -0.24435286 -4.8338304 -2.2278512 8.004968 -8.008418 5.5732784 5.684329 -3.2731948 2.7676377 3.4168859 1.5247301 -7.269379 1.912594 9.243235 5.077698 -0.65505975 -2.8428133 2.3847392 6.711529 -2.5761416 -0.8458605 -0.54059905 3.765221 10.5843 -5.747775 -1.6889807 1.5730827 -7.0785 1.5280708 8.835717 -3.3473577 -12.281264 2.6400998 -2.1818123 1.0765207 6.7687407 0.068433866 0.9851475 -7.9393783 -3.5742266 0.38387746 -2.6258447 -2.2869885 7.068243 -2.3534882 12.0113325 4.934685 -5.0560975 -5.488705 0.3392384 1.759269 6.6821694 -1.5702983 1.7119445 -2.9930205 4.3555346 1.5251825 -4.132292 3.2080827 3.4481878 -0.07960836 -8.330678 -3.482051 3.207226 -1.5598192 -5.0392103 0.8890887 -0.19259548 -0.023747485 3.8505197 -2.2858634 1.1309319 0.48591337 -5.1664214 -1.1944649 4.4610934 -1.826939 -0.6601058 0.09666544 2.1828043 -9.013999 1.7398487 4.122018 2.624797 0.20074853 -1.6150904 -2.1280346 5.5535045 2.833723 -0.76544094 5.492732 1.1998556 -1.2633275 2.9195273 3.1817715 -1.161625 3.5924006 -0.40105408 -4.212308 3.0382135 -9.551555 -5.805359 -0.6418701 -6.097213 -2.1008596 5.098894 -2.392649 1.3474225 -3.0019927 4.2427406 8.7283945 3.220521 -2.1133344 -3.5786386 -0.12698647 -2.192791 0.47162184 -0.8824485 -3.2606218 -1.3713176 -5.547872 -4.654146 0.45686966 0.724294 -3.003761 3.320578 -0.94524455 -3.1914105 0.07623567 1.7681559 6.9172816 1.5774531 1.5177835 -2.9586911 0.76228505 3.0604582 -5.567806 -0.84088105 -4.0059457 -2.600264 -4.819095 -4.611671 2.4910402 -7.0987773 -0.91653264 -0.6750714 1.4907568 0.49774173 3.9089084 2.6409054 -3.1774027 -0.19438834 7.6804585 9.900836 -1.9031615 3.7754595 4.4687524 2.305583 0.70853114 -9.103579 -7.3362875 -4.981414 7.6484795 5.2371864 -4.9169292 2.1619673 -1.0321867 7.659155 1.2258439 -0.16124687 0.058881838 8.864766 -1.6920571 2.224506 -6.069085 2.9493032 -2.4717453 1.7064883 6.0429115	2,7-dihydroxy-4'-methoxyisoflavanone is a hydroxyisoflavanone that is isoflavanone bearing hydroxy groups at the 2 and 7 positions, and a methoxy group at the 4' position. It is a lactol, a hydroxyisoflavanone and a methoxyisoflavanone.
13964549	-4.6421223 1.9962001 -0.90404785 -2.0950077 6.328896e-05 -8.4338 -7.502881 1.2863945 -0.7459832 1.3190292 9.294171 -10.210617 0.58781004 14.789931 8.509192 -1.1424063 5.2455482 0.42677966 -13.067066 6.850938 -3.245441 -4.399158 2.0609183 -6.13135 1.4158772 -0.5820562 -2.9125686 8.610435 -3.2394946 -2.3604956 0.86621785 -1.5453571 5.1688814 4.7391205 0.22146791 4.7587047 0.26292682 2.2651043 2.1722448 -2.4485095 -0.9439291 2.6805458 -2.234878 -7.947197 3.966664 -4.6708956 9.262607 -5.7468853 2.9253762 7.5122166 7.2303457 -1.8583956 3.1145742 4.3813176 -1.1288676 2.2455275 -6.206553 -5.012964 -4.366348 -1.535223 -4.523308 -3.2137628 -3.5774841 2.5657551 0.47201696 -2.6341398 1.2185718 1.8675307 -0.6261106 4.88561 3.964531 -1.2720627 -0.4704361 2.0462325 -3.1384096 -3.7794502 -8.777574 12.415449 8.220269 8.316244 0.4292447 -5.2492223 0.33770782 0.17159438 1.8767782 -1.2846694 -1.7077055 -3.7584865 11.5972395 -4.406876 -2.4296587 -7.3297095 0.35283887 -0.84416854 3.5950997 1.0920826 1.8654377 0.7408674 -3.599959 0.08859131 -1.3136915 -8.307833 -7.335845 -2.671494 4.7640424 2.8072095 0.24307391 -7.07891 3.09718 0.05554007 -5.2710905 -1.9361557 -3.5948777 -0.6237551 8.616542 -3.6117127 1.432596 -1.5497161 2.8245382 6.3646793 5.3231626 0.2893095 -4.25596 -2.5734003 8.547196 -8.117315 5.605195 6.1544685 -6.0160565 1.8463871 2.8916292 1.7772429 -8.345194 0.6832563 10.95426 6.326404 -1.9686389 -3.192215 3.3392706 8.616342 -4.27243 -3.034629 -2.7887926 4.974613 11.268415 -6.9132476 -1.0917559 0.0773388 -6.126293 1.0996746 9.375231 -3.3854866 -14.996869 3.3213336 -4.615075 4.0595512 5.98159 0.46644884 0.6269124 -8.887379 -3.974732 0.28015736 -2.0555055 -3.140523 12.160486 -3.9463904 10.570528 5.9786243 -2.899176 -4.274937 1.3792353 2.9511087 6.239388 -2.5731895 3.1389632 -1.4864355 5.143088 1.9754773 -4.8847938 2.7728229 5.047902 -1.792232 -8.621708 -3.714203 4.289793 -2.598559 -7.0772867 4.2294326 0.29597214 2.3213775 4.2735195 -2.5577738 1.006549 0.17843556 -7.0256104 -0.93469244 3.33473 -3.0821137 -1.5636224 -2.139021 2.442482 -7.5285606 2.115779 3.2050695 -0.9272336 -0.11018314 -2.1570113 -1.745404 4.7984414 3.0776646 -2.861363 6.405101 0.4916343 -0.2542264 4.418875 1.8955916 -0.96898776 6.704975 -1.2190646 -3.5566518 3.0317843 -9.465535 -6.2152395 -2.7476277 -6.351362 -1.6589031 8.869377 -3.7072563 1.4149987 -5.960863 3.8605223 11.181379 2.3448408 -3.6807942 -3.9815028 0.018758995 -2.358239 1.7485789 -0.46920517 -2.397938 0.6495651 -6.2414865 -5.3035593 -0.67738914 1.5808626 -2.257921 4.7024465 -0.8905367 -3.5978746 1.4636705 0.27025968 6.116637 5.9451156 0.3859908 -4.210217 -0.8097406 2.3167367 -5.401506 1.3003567 -7.6799955 -0.74258626 -5.641722 -5.8253975 5.8701544 -8.092053 -0.2720654 -2.7468567 0.78901184 0.17015612 6.1710043 4.0360785 -4.542337 0.07229199 10.898597 10.686178 -2.862839 5.0711446 5.9080157 3.176794 -1.2811275 -9.825121 -7.287072 -6.769666 7.7434926 6.796494 -4.1873446 4.6602297 -0.0942087 7.9128976 1.0893438 0.35089597 1.2282996 7.788742 -3.3749964 3.4743948 -3.421328 0.7769016 -2.8795419 2.010119 5.7001305	5,3'-di-O-methylluteolin is a dimethoxyflavone that is the 5,3'-di-O-methyl derivative of luteolin. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a dihydroxyflavone and a dimethoxyflavone. It derives from a luteolin.
52952749	-4.331754 8.394395 1.5361718 -3.6879463 -0.3817041 -24.582922 -3.7870266 2.3827856 11.683875 3.2442257 7.629838 -12.346694 -8.528166 19.40538 12.103948 -1.2521478 11.188484 -7.4416504 -32.88118 13.891039 -8.376374 -19.30309 -8.142439 -9.760468 -5.775944 -0.066497445 0.21946591 13.462246 -1.1087388 -6.6755757 1.7861772 -1.2137948 6.7815237 10.159578 15.832943 3.5247774 -3.7493775 10.714824 3.9747875 -2.9628255 -9.4283905 5.7430754 -3.5563526 -8.222732 1.7321336 -2.770103 7.2826986 0.90592754 3.7202735 24.71055 11.912918 -2.8596005 9.981831 4.5876055 10.818499 3.2059424 -10.253063 2.5889482 -5.9823017 -2.4352472 -0.47887754 -7.990472 -2.3103635 5.869755 -6.2762074 -0.22110261 4.7833896 4.9818087 -1.9530071 -0.8030266 4.369777 1.6913537 -9.292701 5.3864436 -2.6505923 -10.361551 -21.36137 20.948729 7.8824797 10.352216 -6.8071547 -10.494376 -3.372492 2.5254915 5.653692 -3.0252514 5.4461145 -1.1843554 16.54021 -8.430488 -3.4343889 -8.1291065 -1.4781308 2.0960214 1.2855237 -3.4273543 9.47807 2.9086885 -3.8407598 -2.7832017 7.46149 -10.03585 -17.875744 -1.8495847 13.033779 5.982458 -1.1721929 -4.8765464 3.7386932 1.7422295 -10.590725 3.5421014 0.23662631 -1.9661311 19.791069 -12.317394 -2.6731436 2.6084743 12.063693 13.8507185 12.0412245 3.2081485 -13.628298 -6.535923 12.270265 -23.086721 18.3 11.53082 -16.611753 8.531912 2.2665226 4.4043665 -18.231655 12.827922 28.885609 11.174653 2.0175714 -7.3559484 15.839874 20.102415 -10.413087 -3.1348722 -0.54813266 8.778624 28.119108 -13.158879 -7.3467946 12.398707 -15.86525 1.6871412 16.052265 -0.3707204 -22.974043 5.708066 -5.3403215 7.891447 20.488838 8.614723 15.278966 -13.026335 -17.277323 2.8770611 -7.358268 -5.539201 14.574148 -4.801832 33.731228 11.826978 -10.909004 -3.880285 7.5016427 13.107137 12.327929 -3.47587 -1.3035948 -0.16494596 13.321211 10.649292 -6.48273 2.5723815 -4.836775 -1.045547 -18.980522 -3.8319104 3.8709085 -6.310383 -4.728617 -1.3749145 1.1047175 0.12346095 11.579404 3.8368614 3.75091 6.5581374 -5.894108 3.5408416 6.210654 -1.1974604 -1.2426649 -0.8050135 1.7419717 -9.699715 6.88629 13.908758 2.0806956 -0.9288252 -4.351441 -0.88477606 4.581931 8.176515 -1.476877 3.0956254 -6.641115 -3.8440275 0.31531692 8.243633 -2.3273933 5.2946362 2.329991 -8.695591 -0.09470031 -9.204257 -6.490986 4.8329177 -8.904383 -9.4166765 1.2901511 -0.30433398 7.4842234 -2.7674546 5.307094 11.738771 5.3233724 -1.6042236 -7.6959257 -0.36027607 7.0019855 0.26288587 -11.968364 -7.7369146 -2.0986402 -7.677807 -6.6853075 -1.1353395 9.328846 -0.15966503 5.300155 -5.7340317 -4.800476 -1.0452633 3.663066 9.181094 -1.7247932 5.1798763 1.1473616 6.576989 2.4854977 -18.132492 -2.1273067 -2.9710634 -7.021231 -9.575556 -3.3663483 4.0602007 -7.7595377 -2.1965187 3.8731008 3.6415527 7.9801664 4.1519895 5.9633555 -4.0285754 -0.1276155 13.895088 21.39558 8.932257 3.500831 -0.64865065 7.825552 2.8350213 -10.3185005 -10.314381 -4.405207 7.025552 12.621174 -12.554261 -0.9066583 -4.535928 17.810434 5.8645167 3.6651876 -3.3964286 21.886879 -3.6190648 5.595635 -16.725142 1.0084817 -6.127457 8.039186 7.018544	2''-acetylpetiolaroside is a quercetin O-glucoside that is the 2''-acetyl derivative of petiolaroside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, a quercetin O-glucoside, a trihydroxyflavone and an acetate ester. It derives from an alpha-L-rhamnopyranose and a petiolaroside.
159664	0.59573257 1.9661151 0.28606305 -1.250579 -1.0568246 -2.324345 -0.7097275 1.5455055 -2.1090713 1.8222563 1.292242 -2.9042587 0.8788585 -1.5521737 -0.8031204 -1.9024434 0.83426136 0.4210542 -3.2680273 0.7011401 -1.4620605 -2.8567243 -0.03828752 -3.7834964 -0.84527755 1.1250354 1.1122975 2.2072124 -1.8721144 -3.3459153 -1.0764407 -1.7832156 0.30052814 2.832101 1.2215481 2.372738 -0.60561 3.2364552 0.7164446 4.1508403 -1.5627143 -0.13494477 0.46682993 -0.7572079 -3.262081 0.9105923 -0.17549932 0.8371846 -0.85120344 1.5900764 2.5953841 1.0740196 1.0114716 2.3701594 1.5593184 -0.09968821 0.7530998 -0.9208296 0.31231743 -0.8152557 0.042148996 -3.0017102 0.9087972 2.9564981 -0.8839021 1.2254151 1.0391396 -0.2168316 1.2824814 0.48797643 1.298494 1.4042307 -2.9464555 0.29260668 -0.7591563 -1.2250289 -1.6165776 0.46572962 0.49952003 0.9823686 -1.8832881 -2.1077094 -0.2840129 2.3595564 1.3800654 -1.3181896 -0.26335317 1.2204567 1.9650841 -0.81402934 0.44053018 1.5478296 1.0235466 1.6709194 -0.24035272 0.5432543 1.4568028 -1.1881152 -0.20283519 -0.1512573 1.3471699 0.047973305 -2.1244922 -1.2221922 -1.8547072 0.5454508 -0.8859508 -0.07369063 0.035438657 2.6874056 -0.39960805 -0.05504895 -2.9207664 -0.7256707 0.14722756 0.01288765 0.9986656 2.4041977 1.3086195 2.2021658 1.3860209 0.2579702 -1.2712803 -1.1246989 0.08499549 -2.2867377 3.0537238 3.1145918 -0.07569491 1.7813015 3.0138855 -0.34849104 -3.1720755 1.8580357 2.6870067 0.31653696 0.48207486 0.65896094 5.4817524 0.97823673 -1.1522131 0.17505598 -1.05523 2.363789 3.6434345 -4.8545394 -1.6533858 2.2460463 -1.0206418 1.4448495 0.06418924 -0.30983472 -3.1166952 0.47477767 0.07240991 0.66314673 3.636006 2.3556936 3.9560704 -0.85168934 -4.7250147 1.0289636 -0.9996366 -2.2241883 1.2320035 -1.8221731 3.7448406 2.773752 -2.8624213 1.2454134 0.8685813 2.728981 0.9627052 0.8692185 -0.446122 0.04661801 4.3397474 3.144184 -2.48063 -3.7033021 1.684154 -0.7931366 -2.959706 1.0066665 2.1698213 0.8905481 -2.4171653 0.5579803 0.70417595 1.3346314 1.7347353 3.4677742 1.1634233 -0.6223472 -0.7660599 0.497031 2.1124463 1.7508805 0.9682132 -0.23249316 -2.8702674 -0.6365854 0.58828396 2.3770907 -0.90190935 -1.3560933 1.475126 0.4770199 1.4723778 1.8995837 -0.12581843 0.52181554 1.6489879 -1.7780958 2.683584 -0.35942602 -2.8233151 -1.7538877 2.9489658 -0.5579929 -0.7669459 2.7154098 -2.6675477 2.2740657 -4.921268 1.0527368 -1.0269423 1.6883118 -1.8613706 1.0676403 0.7825018 1.2792132 -2.2965143 -1.9105675 0.63996935 0.8063125 2.5043883 -0.7790831 -1.8945428 -0.6795292 0.024056002 0.5191415 0.32089463 0.09059774 0.5398684 -2.1655827 0.419141 -0.0694178 -1.9427192 0.6511046 2.8569422 0.39584887 -1.2531459 0.8812216 -0.022692367 -0.5343444 2.352455 -1.1075742 -0.7815788 -1.7753717 0.6352848 -3.130406 -0.9889531 -1.6562712 0.39872444 0.7373125 1.1465285 -1.2462437 1.9564328 -1.596228 -1.2030272 0.0055212528 1.7471704 1.9561875 0.90958714 0.9318298 -1.5302974 -0.9120944 0.10811752 -0.6578236 -2.1013796 0.71739304 0.7178813 -0.8940579 1.5666354 0.17061639 0.99947125 -0.26115972 1.4156387 0.9029163 4.015695 -0.055684786 1.9248006 -0.9360275 0.37362552 -2.560166 1.1571338 -0.11495012 2.3103292 2.0135386	2-oxohexanoic acid is a straight-chain fatty acid consisting of hexanoic acid having an oxo group at position 2. It has a role as a human blood serum metabolite. It is a 2-oxo monocarboxylic acid, an oxo fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 2-oxohexanoate.
135823809	1.4458673 9.7734995 0.86518353 -0.82491827 2.3450594 -13.536202 -3.6387734 7.0207086 7.841422 3.7696962 5.428629 -9.285371 -4.48451 11.08467 2.3591273 -3.6240914 2.274214 -2.1534998 -17.98558 6.606229 -8.498845 -8.114353 -11.105434 -4.104797 -7.5966735 0.30312183 -1.7877332 5.272988 -0.26621506 -6.1130695 1.249077 0.06743927 3.047033 5.0909843 11.608208 1.6651709 0.1377974 6.1232843 1.8327295 -3.282237 -5.101613 1.180819 -2.5928047 -2.9976401 -5.3579464 1.0293039 2.7015064 2.101888 0.32791388 4.758784 9.172898 -3.4818 5.4960165 4.75081 6.828152 -3.2099738 -0.7230967 -2.6832907 -6.46739 -4.183578 1.2844185 -2.6744573 2.9842823 3.0736146 -3.6187356 0.63557625 1.8495566 4.1080003 0.45298618 -0.6681608 0.9066956 1.7936732 -8.206215 0.09129268 -2.0019255 -0.3375897 -8.88832 7.519346 3.3632782 3.5983818 -2.8146973 -7.2782373 0.73438555 3.3693492 -0.74523133 0.083810195 8.202347 4.2752056 5.5461893 -5.433231 -2.3501842 -1.9688951 1.388802 -1.0646312 -3.9787705 -0.22709171 5.476609 -0.23418167 0.03510265 -0.50996625 2.584671 0.7679515 -9.118808 -0.04674823 4.2589045 -1.5774432 3.7287693 0.07001561 2.4672468 6.5639853 -7.174429 -1.0684359 -1.2016321 -2.602279 12.17765 -2.6475914 0.07976407 -0.37806672 9.546561 6.606234 9.77623 -1.2518224 -15.94358 -1.4204851 6.9191175 -8.799375 14.517883 5.226916 -2.177313 8.020425 3.609294 1.7377822 -9.767082 9.1737585 16.05527 3.0948534 6.637715 -1.5347093 11.088857 10.369691 0.4516204 -3.4490862 3.0460563 7.319529 13.555981 -3.6878858 -3.368032 13.428577 -10.348554 0.68626136 8.925854 2.0692737 -15.339496 -1.6306437 -1.748666 2.427578 12.586176 7.1448255 8.68209 -5.4863396 -4.5959024 0.26847255 -11.937365 -3.899449 3.7041912 -8.258585 17.543179 4.721682 -5.9481497 -1.4991826 3.2951436 1.3428459 8.252587 -6.334811 2.0089757 -2.2699728 6.8678584 2.3129127 5.723805 2.4447935 -3.2180789 0.56028074 -1.815151 -3.9443467 5.886985 -4.8839164 -0.27768302 -2.2442346 1.962229 -4.143525 9.355067 2.6842413 0.101063326 0.32098997 -5.6011477 3.145468 -0.49434397 -4.012481 -2.7077065 -1.0574151 -0.045653403 -5.4707875 5.6181645 8.626211 4.036603 3.6487322 1.3491423 -3.9951637 6.404816 6.439835 2.1166997 3.2429593 -1.5065936 5.644704 -0.21762213 5.904644 2.721415 4.5915394 1.6033695 -2.8139567 -2.2181582 -12.971923 -3.9720094 2.3206227 -5.8663354 -8.273276 -1.3746966 -5.2986565 3.0671213 -3.9702365 -2.3952074 5.2817845 0.31246337 0.5783148 -1.7907009 -0.078779094 8.558268 -1.4744397 -0.54263145 -2.2550797 2.166036 -5.962169 -4.043069 -1.9953299 5.4602265 -0.3673859 2.069148 -2.2824953 0.14458549 -1.569096 5.5727396 3.1455567 2.049898 1.6074593 1.3589034 5.968705 -0.6126995 -11.595453 -3.0061 -1.8333215 -3.1714544 -3.2375362 -1.1093918 2.7920098 -0.18499772 -2.3097441 1.2697412 2.0534866 2.1250522 -0.010579303 1.4840573 4.847214 4.2155604 -1.6439558 11.527978 3.3632894 4.326165 -6.019319 0.50868446 2.1404834 2.470108 -5.9058213 -2.2303076 0.13574474 4.7909284 -7.3521175 -1.8265941 -4.5190206 3.3731294 -2.7705104 2.9453306 -0.98128015 9.250898 -3.667115 1.6141825 -6.366524 -2.7419953 1.4451028 0.635712 2.7548888	Guanosine 3'-monophosphate(2-) is a nucleoside 3'-phosphate(2-) obtained by deprotonation of the phosphate OH groups of guanosine 3'-monophosphate (GMP); mjor species at pH 7.3. It is a conjugate base of a guanosine 3'-monophosphate.
91666450	4.473252 6.091458 3.2396307 -6.848357 0.0071210824 -6.577202 -2.3040135 6.152026 -4.95008 5.0154424 8.374588 -7.4220204 0.59041685 -1.1186454 -1.634771 -5.9252305 -1.0296955 4.256654 -8.908402 1.1181849 -7.7778673 -4.951973 -2.7283556 -10.552844 -4.853242 7.199101 1.2781585 8.77775 -5.5377464 -6.0924063 -1.601427 -5.955086 -1.2356454 5.5237756 8.777191 5.8086157 -2.278914 11.339679 -2.200187 7.369944 -3.610269 -7.72639 -0.9502317 -3.1454592 -9.470583 2.2245426 -0.15505247 1.4320446 -2.9795642 3.147254 9.637753 2.2366223 6.828026 5.9306836 6.0104384 -6.117594 1.5671723 -2.127103 -2.28386 -3.4611106 0.27973303 -9.355975 0.9159432 10.503938 5.186918 1.7301513 1.3823472 -1.5209647 5.2396517 -4.525155 1.2835094 0.67020553 -6.605848 3.144356 -3.1131632 1.1328529 -3.611599 5.24768 1.7778932 1.5391666 -5.2320514 -3.7367442 -0.10692937 4.607921 1.5002298 -0.93706876 3.9343677 4.554847 9.836857 -3.9924433 1.180105 5.0352287 4.7786965 -2.3509698 -2.5846682 0.9703551 3.7186694 -0.32926342 4.7260866 5.028629 6.545396 3.852234 -5.4529605 -2.2581449 -9.630009 3.0398283 0.76440847 -0.59807765 4.832629 8.885509 -6.464062 2.0761805 -8.138571 -1.4822849 2.8976254 1.4102845 -1.998323 1.2992883 6.5577397 7.370503 13.083935 1.2580926 -7.480399 -0.07940614 3.7642345 -14.371965 8.415032 12.148602 0.027610369 6.696197 10.638954 -5.7430797 -5.1460614 3.9420714 7.1788144 -2.1095946 6.2542453 1.2471302 13.74877 0.335648 -4.094428 0.6727688 0.5573448 6.5125647 10.282789 -14.211258 -2.4560468 10.816916 -6.685841 1.2580076 2.2455058 0.7304717 -9.376096 0.16884242 -2.4371612 3.3118315 5.5679483 9.913857 12.558976 -0.732939 -9.815932 4.445574 -4.9837537 -7.2213883 6.7189307 -2.5114863 5.0145087 7.3188066 -6.750842 6.213559 4.0528717 8.886944 -0.48528722 0.6688577 -1.9932517 -1.5554786 12.958864 4.944115 -5.315847 -10.816273 1.5581559 2.4104884 -4.8641796 0.34090233 5.313876 2.6970997 -2.1154094 0.59160376 5.4326973 7.728514 2.9393148 13.760415 -1.239338 -0.9252225 -2.9162672 2.1785514 3.6009085 4.9045787 2.1384196 0.45081002 -7.5855565 -0.79674643 4.8787255 5.2093973 3.0244322 -4.5223465 1.2174569 0.4344542 3.512775 2.9372625 -4.2847815 -0.6469563 3.2705903 -7.5871224 0.61670285 -2.5252764 -4.518679 -2.118224 9.53111 -1.5396192 -3.509723 4.2737436 -5.4524584 5.4229593 -15.580495 -0.055323437 -3.888118 -0.17725964 -6.5549855 4.875042 0.5085066 3.4604526 -4.2393723 -4.3569317 2.8361783 -0.83307225 11.730991 -2.975418 -3.429223 -0.75786495 0.65463614 -1.6733085 1.9380094 -4.028264 5.2704043 2.5515723 0.2891567 0.0060875863 -2.9317071 6.1599436 6.8113604 -0.39029777 -0.69727707 2.1926596 1.5963755 -1.9211297 6.5066113 -6.25204 -5.3348913 -3.8061476 3.2181723 -4.5862823 0.41424385 -3.6780734 5.5925913 0.8968649 1.1472532 -5.128959 7.3976026 -3.8896382 -4.596653 -1.0591134 4.4724016 1.6175218 3.246018 10.035634 -0.49784237 -4.737578 4.6780143 -3.0489101 -3.3966746 -1.0474731 -5.2035275 -2.245849 8.486772 2.721319 1.5663512 -3.2777834 5.0610986 4.1245465 9.584485 3.3573318 5.1738787 -2.5111256 2.8120449 -5.895811 1.7745817 2.416696 4.6679235 5.1528435	(9Z)-12-(phosphonooxy)octadecenoate(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (9Z)-12-(phosphonooxy)octadecenoic acid; major species at pH 7.3. It is a conjugate base of a (9Z)-12-(phosphonooxy)octadecenoic acid.
16654916	9.937654 14.234795 -11.71233 1.2881868 -10.932769 4.603834 -10.78008 3.0133426 -7.202441 4.5681467 7.7784104 -11.342907 -2.603486 17.878311 -9.235171 4.425716 16.366755 6.930478 -1.6522063 8.312985 -11.69362 4.589057 -16.695139 -3.956495 -5.2752 0.42466336 -0.32987145 16.73472 -3.2349741 -0.7542269 2.1170444 0.09037201 4.9278846 9.921545 13.379642 -2.3957553 1.2884779 -4.731529 -2.6263957 -0.86321574 -7.246868 -0.8437891 9.353356 -0.4500907 -2.6418355 0.35882097 7.175873 -7.5755477 -7.070122 -3.379676 7.9368825 -1.3617078 -0.99005204 1.8108256 -6.4699497 7.7991023 0.029035665 1.7003188 -8.312778 -0.48417512 7.3731737 -3.0760143 -5.3124986 6.451166 0.118427016 3.9950852 1.0750272 12.300465 1.0029469 -1.3991077 0.45151883 4.7270393 1.3586378 -10.067517 10.375994 -10.804602 1.3515426 19.6319 16.16535 10.196154 -8.734266 -13.546711 -2.019768 17.103281 8.51299 -12.174098 3.921673 -5.0771737 31.39819 -17.896233 2.075643 -4.8297944 -6.9594707 5.094883 -15.220682 18.218773 -8.784087 -6.575838 -7.3317256 3.8595395 0.2212808 -18.481642 -18.01168 -3.347073 12.024721 0.70489967 -7.0974536 -5.010413 -9.622422 13.686112 -6.2404423 -2.5330586 3.3508317 2.022659 16.287758 -8.815517 -4.066474 -4.8454156 12.581596 11.3578825 -4.265048 1.7183121 -14.810037 -4.9551096 12.619371 -11.076053 19.781559 8.155294 4.135145 17.853577 7.8599534 3.8209257 -24.054369 12.115908 22.212345 2.723525 15.497665 6.5304832 7.2563624 15.411587 -0.004634589 -4.280019 4.3309884 17.909021 0.91964245 2.0910583 -12.414383 18.15476 0.68485516 -0.13150299 -6.0472965 -0.67734826 -14.179929 -2.5550773 -2.4643912 -10.155207 10.715942 1.7243569 4.8643837 -6.6015167 -5.8349814 1.7153742 -28.831581 -6.844852 -7.47602 -15.919241 15.290186 5.849723 -2.4723096 -8.274784 -11.430085 -1.3772599 9.138246 -5.4363894 -1.8511679 -1.3781796 -9.364527 10.820008 -3.3621216 10.105832 6.156204 1.8821223 -9.848119 1.3574508 11.340887 -6.8884177 3.213279 5.783858 -3.6047244 4.221023 13.900946 9.317555 17.12634 -7.53326 -13.339821 6.711169 6.444531 -4.7645693 -2.066506 4.258798 9.813626 -7.512458 7.378728 10.720499 6.872703 13.616781 7.142533 -5.8456917 -2.295399 12.989705 7.14837 -0.9359309 2.7690663 5.0948515 15.29799 -2.1676188 2.914775 -16.470865 -11.175733 6.1275945 14.022439 -13.350885 -6.364033 -9.363901 -6.2352905 -9.914171 2.5215864 -10.426041 -6.5660505 -3.04115 -9.3652315 -6.624029 9.36889 1.5616298 2.88868 4.9695845 0.68522 3.416753 6.2352176 -8.647286 -5.8938823 -20.44659 -18.255596 3.5752337 -10.981833 -4.622014 11.844667 8.87467 -5.561052 0.1332381 15.852126 9.055787 8.737705 2.6805894 -10.012537 7.558116 11.644196 -14.327352 3.1393983 -8.918888 -13.926097 1.4839221 -12.559753 6.515621 -19.337746 -8.862633 -2.838931 -3.852416 13.627005 10.214144 3.822794 -0.55654407 -4.7316327 12.841521 11.483233 -10.889024 -5.296068 -7.7305064 -14.9404 -14.339689 -21.616747 -9.657503 -13.142107 3.3231988 6.344342 -15.779714 -10.291452 -3.5962815 8.3612585 5.0737314 -0.09194139 -6.619081 14.513447 -1.3949537 -0.13420987 -13.364425 4.3577476 -6.9298 -5.0071287 7.4690413	Ferrioxamine E is an Fe(III)-complexed hydroxamate siderophore consisting of norcardamine (desferrioxamine E) complexed to iron(III). It has a role as a bacterial metabolite. It contains an iron(3+) and a desferrioxamine E(3-).
10212	-1.1434668 3.191695 -2.6708815 -3.160444 -1.2034034 -4.7841177 -5.843975 4.171125 -1.517742 3.6513634 6.414729 -5.9612947 0.64758235 8.0848 5.29043 -2.8116066 4.6897726 0.016838044 -12.140694 1.219249 -2.7998865 -5.0710955 -1.1350088 -4.7640204 -0.6272614 -1.7088642 -1.2462488 10.475426 -3.005169 -4.334274 -0.5511187 -1.3147954 3.456275 2.2427673 2.5226724 4.094964 1.6322919 2.6916854 0.2594668 -1.9256196 0.9686421 2.6604447 0.39475462 -6.9552946 0.82047117 -2.5433147 6.642341 -3.6874316 0.8611921 5.132291 6.1217036 -1.0740201 5.223823 4.804245 0.5248336 0.00012139976 -5.5120063 -4.9878364 -3.9920006 -1.8723928 0.13601506 -2.0733194 -0.95863277 3.54551 -1.9413462 1.1960003 2.6048324 -0.5104995 3.5616233 2.4090083 2.0700145 -0.2745512 -2.376954 2.110233 -3.06444 -0.8577937 -5.6102595 8.755357 5.7693214 3.5828137 -1.1698434 -2.9918635 1.483563 -0.8846843 0.3397364 -0.22893786 0.16133216 -1.7043196 7.638982 -2.2256858 -2.7453651 -5.2738867 1.1403215 0.15280356 1.3017178 1.112667 2.4161434 0.043946162 -1.0880804 -0.96626496 -2.3741643 -5.479972 -4.981259 -3.1850407 1.9221677 2.5935965 0.80682313 -4.559111 3.8858933 0.16097003 -3.955363 -0.74880874 -5.485361 -0.51639766 5.3233433 -3.9724517 -1.0195853 -0.25241914 3.0521827 7.3326364 4.2280583 -0.25740957 -1.1421876 -1.5650041 6.15782 -8.618068 5.34018 6.7607036 -2.5832736 3.7295167 3.5354016 1.2543945 -7.123854 4.370773 8.6671715 2.969753 -2.3669639 -2.537826 3.4941168 7.807725 -3.2244043 -2.525174 -2.171745 6.422289 8.935355 -8.402296 0.30935538 1.8833896 -8.146663 -0.6221144 4.4856462 -1.9498748 -11.734163 3.0625122 -0.29734525 -0.081730396 4.3355684 3.0023453 3.292715 -7.258483 -3.768437 0.51617163 -2.3433752 -5.7145696 6.320306 -2.1913924 6.825093 5.9106927 -4.437556 -2.9454365 2.0717196 3.1365476 4.201779 -0.9199257 0.28445083 -2.8662167 5.4108543 1.6878418 -3.9059606 0.6712375 3.949324 -0.7800981 -6.993533 -1.8899478 2.9684227 1.4499911 -5.259958 2.9898877 -0.327847 -0.1563816 4.346798 -0.5636915 0.768573 0.15586035 -2.9258134 -2.1967897 4.031637 -0.68860483 -2.391846 -0.32300594 -0.1248661 -6.0382433 1.46398 4.463417 -0.95682037 0.5449439 -0.23714522 -3.1413813 3.9932423 1.8451021 -3.781144 4.7148666 0.8842811 -1.7290208 3.8752916 2.3009837 0.9745579 3.8811052 -1.0798733 -1.7178465 2.0751636 -4.949284 -6.9118605 -2.7828736 -6.470425 1.2050536 5.9204965 -1.2599359 2.3194964 -2.8407288 3.2423184 7.7499204 2.5255837 -2.9761739 -2.6570072 -0.67562616 -1.114433 0.91303253 -0.7883718 -4.577322 1.7282454 -3.6651502 -4.2156954 -1.53737 0.5759015 0.6116327 3.518677 1.0095029 -4.782087 3.0944088 1.1150814 4.3704653 5.2730336 -1.395579 -4.5950737 -1.2032812 2.9114993 -4.730884 0.28002724 -6.197958 -1.0017904 -4.205323 -2.8634007 4.82982 -5.590801 1.8024757 -2.928205 1.5076476 0.923692 4.5160193 2.2354186 -3.6651816 0.9183235 6.9937353 9.890299 -0.5681773 2.738645 4.3785553 2.720593 0.45901492 -10.114103 -2.8721743 -5.8510737 6.297586 4.214311 -3.7205105 2.0155416 -0.8688488 8.06011 2.479707 2.7046652 1.5517027 7.971967 -1.5314192 1.5286946 -4.899381 0.055752665 0.45912924 0.940453 3.7203717	Imperatorin is a member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 8. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a metabolite.
11505	-0.67309177 2.5442362 -0.55022925 -2.3302526 0.49785507 -2.4145396 -3.0339735 1.8098688 -1.7809609 1.7067997 2.210814 -3.135135 1.0283791 4.2807407 1.4331 -1.1119288 1.1161282 0.050848037 -3.8046072 1.5899621 -1.9255544 -1.317624 -0.37243482 -3.3397732 0.462204 -0.06420232 0.083161496 3.6937964 -1.8435252 -1.817274 0.08762318 -0.75966114 1.1811167 1.2339023 0.14711751 2.6980793 0.901285 1.1890321 -0.31719387 0.30225113 -1.0704062 0.726957 1.954153 -2.404111 -1.1314677 -1.3320657 3.5049775 -0.9660173 -0.022097692 2.7606049 2.400744 -0.43039617 1.3785305 1.1259738 -0.8208053 -0.8482311 -1.181442 -2.2760947 -1.7838988 0.09424992 -1.056435 -0.49069822 -0.41651958 0.6769718 -0.48662803 1.0019805 -1.0414612 0.18430293 -1.0163814 0.59874356 0.16124287 0.862864 -0.09195215 0.18337625 -0.8013187 -0.6163629 -1.3593743 2.5868857 2.3941884 2.1612766 1.2564296 -1.0995626 1.1874549 -0.9087778 -0.52202576 -0.094710924 1.5755084 -0.88709384 3.215183 -1.5566385 -0.93128383 -2.0975547 0.088830054 -0.21337856 1.0066552 0.56454307 0.5067273 1.2024639 -3.2459884 0.30704927 -0.99256694 -1.9255364 -2.4659472 -0.79039085 1.6883703 0.6580899 0.3180166 -1.5372391 1.2397331 0.5136242 -1.4032884 -1.240671 -1.5974122 -2.4908822 2.743206 -2.172677 2.3836157 0.5050374 -0.16152346 2.4088862 0.25827184 0.44009155 -2.4313974 -0.6089696 2.557406 -2.763363 1.6461196 2.2427053 0.5187501 0.8684322 2.4954748 1.2073944 -3.0975175 0.45990217 2.3767602 1.681289 -0.45186996 -1.3683532 2.4219913 2.4854667 -1.7900605 0.27473927 -0.3553466 1.1668577 4.6455503 -3.8816717 -0.9030422 1.3955582 -3.4962966 1.6140767 3.7046475 -2.5063481 -5.2527585 0.6539851 -0.8201804 -0.22913665 1.9360971 1.1747012 1.1385387 -3.1342802 -0.8744455 -0.14991412 -1.8018919 -1.6181753 2.6253266 -0.5842606 4.471262 1.6131835 -1.2822928 -0.7482959 0.59652966 0.0718394 2.6425493 -0.3086839 0.4664255 -1.7945045 2.3809068 0.7530193 -2.559134 -0.18261223 3.0552447 -0.027480185 -2.5422535 -0.41088036 1.3121336 -0.20953381 -2.1580524 1.0363222 -0.9446173 0.19980861 3.176248 -0.29726648 -0.81992644 -0.66394985 -1.7886033 -0.71336997 0.2783377 -0.14197895 -0.027027082 -0.2089695 0.06825133 -3.9749162 0.451347 1.5661778 -0.018867724 0.6270722 0.27604005 -0.8839455 3.2148223 2.2107337 -0.43049803 3.2401721 0.9318491 0.33127293 1.1090128 0.5331656 -1.5791516 2.049465 0.42795992 -2.0888693 0.63104486 -3.888975 -3.4863832 -0.15422556 -3.065742 -0.06420876 3.2229054 -0.5816001 0.33894724 -1.9144709 1.0325086 4.2317104 0.6093054 -1.5616909 -0.9369316 -0.13671061 -0.9230337 0.32395583 0.46858487 0.0043567047 -0.3164059 -1.7472044 -0.9320781 0.15355569 0.066899315 -1.4679729 1.304554 0.42452106 -1.977646 1.1273773 0.22350113 2.6935673 1.3223317 -0.6949551 -1.4168031 -0.85175264 1.368943 -1.7706723 -0.35247192 -2.840407 -0.77282906 -1.2137122 -2.2969043 1.4844686 -2.8473632 -0.21340074 -0.23261346 0.24297456 0.029714227 1.9319278 0.58428764 -0.1783996 -0.40382004 2.4750698 4.285226 -1.9353104 1.597876 2.7397254 0.9674114 0.45223686 -3.0570505 -3.1711614 -1.9683175 3.0051138 1.9640296 -1.9460888 1.5376574 0.36208746 2.6587136 0.520963 0.7113172 0.5602094 3.4720802 -0.8357013 0.4354306 -2.6844597 0.982327 0.5386616 0.35427192 2.2755196	4-methylbenzyl alcohol is a methylbenzyl alcohol in which the methyl substituent is para to the hydroxymethyl group. It has a role as a xenobiotic metabolite and a fragrance.
91855548	-2.7521012 5.8122153 3.5026038 -0.27087873 0.72530854 -17.517529 2.028858 -0.7271443 10.5153265 3.866263 -0.590683 -4.69747 -7.5353446 4.685976 3.7816615 -1.6227127 4.400619 -7.7226243 -20.280285 9.255529 -4.651026 -14.09407 -9.6657095 -4.783852 -7.577389 2.1845257 2.7661164 4.871943 1.5171727 -6.018652 1.8328133 -1.4839565 3.2340827 7.8509774 14.077878 1.1348426 -4.1756477 8.409344 2.8220565 0.64316356 -9.513257 3.76189 -1.0776534 1.3388935 -3.206098 0.29664394 -0.28162125 5.712321 -1.2045673 18.004267 6.3644185 -2.3008249 8.570698 1.222569 13.384496 0.22230981 -3.0379663 8.496222 -2.4383204 -1.9439628 4.465403 -6.3731027 1.6812776 4.425059 -5.728406 0.4613417 4.096507 3.5510724 -1.2342583 -6.726419 1.5613424 4.226889 -9.121444 3.4891093 0.2938763 -5.231242 -14.228342 9.245554 -0.9381458 1.7009411 -8.236179 -7.0451517 -4.893903 2.5701547 4.497801 -2.1433365 8.137032 2.2365417 6.9072857 -2.8636944 -1.2964586 -0.3790295 0.18377727 3.8861623 -1.3760153 -3.2869532 8.414808 2.5398567 -0.38352722 -3.1981668 7.9770207 -0.44622272 -12.092664 -0.716269 7.9563146 2.9648066 -1.1668825 1.8736503 1.9121376 4.3502665 -6.6711283 4.659981 2.9798687 -1.982728 12.3157835 -8.447317 -3.3784652 4.862815 8.819742 6.832834 7.771164 2.1749978 -9.815987 -3.6284885 5.3704557 -16.023691 13.742388 7.438698 -10.654059 7.7557883 0.063385844 4.883779 -10.843662 13.569562 18.433414 3.3033304 4.515455 -2.6536517 14.458909 11.655203 -6.0465946 0.12395858 3.2279313 3.9275541 19.134075 -6.9190106 -7.024159 13.852621 -10.860406 1.5955778 7.795208 3.025146 -8.983206 3.893345 0.28858566 4.723792 15.620548 8.16426 17.078577 -4.3215203 -15.95384 1.0527369 -7.6485868 -1.3697412 5.095903 -2.5385525 23.761301 6.897123 -9.139837 0.22647747 7.0527883 9.7075405 7.4859667 -1.773582 -2.4071786 0.81681323 12.203008 11.400011 -2.872544 -1.1672814 -8.750936 1.4946773 -9.038385 0.3749206 1.3500116 -2.94078 2.5824156 -7.1106434 2.3496327 -1.0813993 6.8036776 4.5593266 2.4843717 5.0569954 0.85266775 6.704564 1.728485 1.5980117 1.9822819 1.552204 -0.14186186 -1.682064 4.4807296 10.877142 3.9080217 -1.0427881 -1.3622355 0.1777792 -0.062051885 6.449244 2.3461246 -1.7293985 -6.1820164 -2.7358017 -4.2968283 7.596896 -2.6345282 0.23651484 4.796244 -5.3888125 -1.4797317 -0.2934805 -1.5379779 8.467896 -3.480579 -8.040956 -8.264466 2.477348 3.441598 3.7281 0.26460582 1.7389762 1.696367 1.6407659 -2.310881 1.1179405 9.084192 -0.43181366 -11.43793 -5.4012613 -3.0773613 -1.5788453 -1.3376265 -1.8755296 7.4730954 1.8535366 1.3086532 -6.058815 -2.3584864 -1.6958416 3.170474 3.3312511 -5.233431 5.3067565 5.567305 7.595414 0.33708924 -12.406346 -5.8342023 2.9383245 -5.8786907 -5.271617 1.89013 -0.63827217 1.4325509 -3.1957688 6.542481 4.4008646 8.259334 -1.655598 0.5005607 0.9875789 1.3756037 1.0814248 12.558052 12.680697 -1.2648215 -5.720703 6.4863915 5.8496084 0.10633218 -2.237974 2.233167 -0.13860722 8.389277 -7.747737 -4.6967564 -3.446256 10.187838 3.3643856 4.793342 -5.7690587 15.4875145 -1.4218298 3.537374 -13.252861 -1.9819783 -2.9422777 7.213277 3.9777708	Beta-D-Glcp-(1->6)-D-GlcpNAc is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-D-glucopyranoside. It is a member of acetamides, an amino disaccharide and a beta-D-glucoside. It derives from a N-acetyl-D-glucosamine.
25201964	4.5272636 3.8063529 2.7839634 -11.617807 3.7370672 -6.374717 -3.1942852 10.239853 -8.934724 4.8982587 7.440115 -13.289235 1.5369546 -6.8854713 -4.199742 -7.286653 -4.5871572 9.581816 -11.886989 -2.8691926 -9.053978 -5.2086887 0.2517532 -22.119085 -2.6171777 14.454019 0.74585813 12.273184 -9.129898 -7.291156 1.106319 -8.546737 -0.2915807 8.747486 9.182152 8.624801 -9.4643345 23.854116 -4.163464 13.272648 -4.4128814 -16.470102 -0.19563405 -2.235155 -15.581688 -0.62204874 -5.355306 4.7787127 -1.2372003 9.546281 11.168221 6.042434 9.418012 9.726872 7.442982 -12.574961 3.1444705 -3.5434334 1.9013786 -3.939106 -3.3389547 -17.205887 0.22764814 19.26294 11.830142 0.30814794 -2.851484 -2.287937 4.89171 -4.139881 -0.8036499 -4.751665 -6.0355544 9.813025 -3.730841 0.20663388 0.4844985 7.9073734 1.0278937 1.082314 -10.969539 -4.056782 0.7709814 10.442934 3.3971195 0.04243367 5.1731315 5.3887506 17.267239 -8.997607 4.3386087 12.775874 9.041084 -2.562785 1.2112585 -2.6582081 2.0381603 -0.6867313 8.922163 13.80307 8.868515 8.073303 -7.5180273 -0.4828077 -15.579576 9.626036 4.0516653 2.7370663 7.034533 14.505801 -6.909006 12.037636 -12.118744 -2.1155958 2.5102193 -2.0007226 -0.53008527 4.8515844 9.75711 15.525859 19.337364 6.357063 -12.463696 -1.2838423 4.9997697 -22.38668 9.227771 15.635116 3.736643 8.41019 18.565779 -13.399785 -4.970676 5.5339236 9.339171 -4.0864396 9.40316 4.769881 20.571503 -3.0988004 -11.459825 2.7752142 0.9869343 8.13003 17.181082 -23.171267 -8.785131 17.58173 -12.035337 2.348738 5.69584 -0.29364577 -9.301464 3.9180787 -9.992906 6.5530386 9.496227 16.223213 22.334673 0.66955423 -14.988349 3.8207998 -9.4592495 -12.226327 12.479951 2.225418 7.461305 15.736787 -6.4800744 12.361163 6.241658 12.860451 -3.0522823 1.2888005 -3.66004 -1.6643696 20.571144 6.907941 -20.311932 -21.832066 2.9368768 2.6833863 -6.677514 2.145058 11.489521 7.4086103 -3.7595015 1.2542212 8.908302 15.956788 4.062848 20.242132 -6.541881 -0.3283702 -3.090225 2.5758562 -0.018956542 12.098841 9.202917 2.1563516 -12.885225 -1.9055353 5.617988 5.8812613 2.3407614 -14.817562 1.8296949 1.0532148 -0.4077882 0.62844694 -7.8909106 -1.8752761 9.262568 -15.697389 1.1767138 -3.3854241 -13.309907 -3.1589265 13.427419 -5.8975377 -5.556045 8.809653 -8.644628 7.0739064 -29.62703 3.2820983 -6.9861298 -0.58630985 -11.712837 12.839463 -1.7543203 2.7498255 -10.226697 -6.66623 0.66716313 1.0341643 18.531313 1.0055437 -5.372465 4.010816 -1.2034098 -6.598428 5.166468 -4.0966396 5.1744204 6.134895 5.5925674 -3.9326231 -6.6178646 11.889371 9.518113 -2.7053852 -2.7461798 3.828901 1.6388048 -4.357644 9.172882 -12.871682 -11.876766 -8.244543 2.2315028 -9.29959 -0.037010163 -7.1914344 8.628689 -0.5332418 -0.0010438142 -12.864688 12.369379 -4.682303 -10.180611 -6.407006 3.6611917 5.197224 -0.9043043 17.278425 -6.5629377 -7.3556085 11.143461 -8.21548 -8.937831 -3.2022212 -5.679917 -6.2287455 13.427755 6.669996 3.1618404 -0.21534364 9.678013 9.226946 14.343968 4.8315125 8.168708 1.2605414 5.5490127 -11.440093 10.583553 -1.2872509 8.048509 8.754562	Tetratriacontanoate is an ultra-long-chain fatty acid anion that is the conjugate base of tetratriacontanoic aacid, obtained by deprotonation of the carboxy group. It is a straight-chain saturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a tetratriacontanoic acid.
129626634	1.2101326 8.307259 1.282958 -0.78220606 1.3259852 -13.946086 1.21461 5.946252 3.5044956 5.2520556 3.9803934 -6.308543 -2.2776823 4.943413 3.7683568 -4.30431 3.406317 -1.5640007 -13.565061 9.085983 -5.471437 -8.306043 -10.616924 -5.1308923 -4.923421 3.1374273 -0.3207476 4.632905 -0.5653897 -7.3267703 -1.3600564 -1.2694575 4.273078 5.986667 7.488727 1.5957305 1.2532575 7.61789 1.2142112 0.995507 -7.494408 4.946995 -2.9095547 -1.3442637 -4.3436265 2.4731097 3.6182966 -0.4518562 -4.9975843 3.805548 8.069202 -3.0854084 4.2819757 4.2700906 8.738014 -1.4387301 -4.8010163 -0.64095926 -4.3291006 -2.0060096 4.257052 -4.6832933 2.7727401 4.7997103 -5.194385 3.402281 -0.8522505 -0.14965366 0.13698627 -1.4078467 1.1586453 4.1044054 -9.875564 1.7665656 -1.3692973 -2.0927873 -11.217816 2.3028622 0.61659384 3.9403257 -0.23261951 -6.070982 -3.521616 1.0641418 -1.0924816 -0.8865402 5.530852 2.8101528 3.113523 0.69944364 -3.1593788 -0.37742716 0.36793762 2.7988305 -2.1322448 -1.4245436 8.176174 -2.691051 -1.4122272 -2.9663384 4.908618 1.8454859 -7.7287283 -0.5187753 1.714803 -0.82894385 3.320852 -1.3829281 2.2321846 6.1930223 -0.94155586 0.94852 -2.1420548 -0.7247112 7.9217176 -2.7619882 2.1604493 1.0376189 4.508552 6.345148 7.5451417 -2.5833323 -9.072967 -0.2843022 3.5578613 -10.571963 11.566473 6.0036345 -1.8550358 6.512556 4.0203676 3.2823596 -10.0527115 8.820328 13.981432 2.8248706 4.1193957 -4.0455327 10.49539 8.488139 -3.4925282 1.6364425 4.6846347 3.0339935 13.049587 -6.714709 -4.236298 9.363759 -7.82101 4.213104 7.8910604 0.65615046 -11.378924 -0.07755238 -0.52204734 3.285807 10.9730215 4.385178 10.796064 -4.960945 -7.193062 -0.46754074 -6.43108 -0.88241446 5.067551 -6.4898396 17.111023 3.552157 -7.3590703 -1.1869633 5.2482157 2.7278688 7.6123033 -1.0652723 -0.8933903 0.5574573 10.311494 5.1574006 -0.038216278 0.13508517 -0.81910324 -1.1922467 -5.9067984 -2.4887934 4.8399477 -2.0975456 -2.1375892 -2.2399592 -0.58347535 -2.6919725 10.759016 3.0291297 1.5239472 1.8825848 -3.9499576 3.0548942 5.430485 0.57156765 -0.95497316 -0.7470967 -3.709507 -5.711813 5.632867 8.850978 2.9764552 0.88651514 1.6630311 -0.14306286 3.8902605 7.436748 0.75406617 2.9022765 -1.6036953 -0.17477918 2.5607457 3.8145094 -3.5649557 4.148628 6.9909916 -3.771442 -0.4345059 -2.184892 -4.8045883 3.5987804 -4.946295 -5.273694 -4.5152025 0.7382843 3.1627629 -1.1666692 1.6718756 4.9284782 -1.8800055 0.5229809 -1.9685793 -0.08095556 3.6590316 -1.9448688 -5.966744 -2.5664346 0.9577039 -3.4437165 -4.6010056 -0.512166 3.258927 -2.4551826 2.389487 -1.9818537 -2.5121298 -0.6206088 4.190544 5.9147673 2.0303175 3.9923782 1.1905994 5.978183 -0.43329582 -9.015364 -2.2752073 -1.9712863 -4.339518 -5.5336094 -0.87861085 -0.53346056 0.6995419 -2.0392797 4.5358024 3.5500681 2.7768419 -1.8949511 0.6316978 3.0716262 7.2984533 1.5238796 9.498612 4.6896815 0.5482008 -2.579031 -0.9681251 3.6620023 2.3154805 -4.234029 -4.4483423 -0.4391762 4.8612103 -7.6502237 1.2402291 -2.7595086 3.3724215 -0.52370644 5.6630125 -4.06015 7.63799 -2.5759978 2.4706104 -7.9509554 -3.4144154 0.9814132 8.554748 5.9587	Pyridinium-3,5-bisthiocarboxylic acid mononucleotide is a pyridine nucleotide having pyridinium-3,5-bisthiocarboxylic acid as the nucleobase. It is a nucleoside 5'-monophosphate, a pyridine nucleotide and a monothiocarboxylic acid. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a pyridinium-3,5-bisthiocarboxylate mononucleotide(3-).
53262285	1.086925 2.959115 1.3953544 -2.3577545 -3.2338562 -6.196676 0.2689034 2.0734143 -1.1789651 2.1794484 2.267691 -3.147758 0.116437495 -2.4765694 -1.6200066 -2.3101046 -1.2323427 0.010473572 -3.4706786 1.8708414 -4.5050883 -5.5516863 -1.7609792 -3.9640741 -1.9981966 1.6080823 2.823413 2.3824303 -1.5182078 -3.614986 -2.1780095 -4.599756 0.12316656 1.964448 1.8988665 2.1433754 -0.50541407 2.609124 0.083128735 7.1241703 -2.8455288 -0.23563725 0.49589694 0.31491166 -2.4276266 1.9395312 0.33027232 0.30274856 -2.985569 1.2690768 5.2532983 1.2577748 1.8413728 2.818345 3.300109 0.6337286 1.7054882 -0.34386373 -1.0063828 -0.021763327 1.011739 -1.7844328 0.8477555 0.45308617 -2.2252648 1.8991781 3.1191716 0.71265525 0.9137101 -0.49173194 2.6366432 2.9758253 -4.027161 -1.0278364 -3.009637 -1.7880001 -2.8587477 -1.3625367 0.08512956 1.9042505 -3.2475784 -4.6038585 -1.6147081 0.5507619 2.1683056 -2.8808482 -1.0545243 3.6486409 0.42902777 1.586213 -0.41543633 0.308708 -0.88171375 2.605966 -1.8501823 2.1220863 1.6514636 -1.6117663 -3.1126368 -0.82448703 2.6494043 -0.9451645 -2.7245157 -3.304784 -1.9627806 -2.1124256 -2.3287807 -0.37187523 0.1576449 2.078404 -1.2305417 -1.6534199 -2.3885818 1.0875391 2.7180235 -0.16404265 1.8842351 0.8871945 1.938281 1.7876437 2.5694127 -1.7117541 -2.6070175 -2.0082505 -0.18057178 -1.6076915 4.1951323 5.05459 -0.4359148 0.100382 3.3324053 0.45748883 -3.8527982 1.8946472 2.9111557 0.8297298 0.32992068 -1.0081167 6.2772493 -0.33921498 -0.19729908 -0.82944053 -0.8105717 4.139115 5.2218504 -4.641938 0.3515797 2.2681513 1.3298359 0.5922526 0.047300756 0.51861644 -3.8302317 -1.7045897 1.4455359 1.0989144 5.2748127 1.2709391 2.3643281 0.196591 -5.1167655 1.9000425 -0.37300932 -3.2096272 0.84348667 -4.7202992 4.8179374 1.7926793 -3.2333276 1.397958 -0.4972104 3.1399958 1.6949579 0.3676542 0.67629945 -0.4511577 4.1493125 4.249288 -0.6468509 -5.3061314 3.4077103 -1.0446151 -3.9608443 0.90733147 0.70572686 -0.99440485 -3.790002 1.487864 2.0749526 2.1618674 4.499407 5.0998707 1.5201774 -0.5832035 -3.18778 1.3313981 2.3513508 1.2223697 -0.25029317 -1.9931662 -4.205177 -0.7985393 1.4993205 3.1632102 -0.30828446 -1.0899159 2.3453653 1.1727298 3.438501 2.8793683 0.8252343 -0.46409285 0.45128042 0.731051 2.7889013 -0.48121983 -4.158941 -2.272748 2.0280745 0.29397288 0.6109826 2.3259633 -2.7523975 2.0178838 -5.0536 -0.08583464 -0.008761104 1.2966307 -2.5423303 1.483095 0.7999105 3.0769224 -2.463941 -1.0744953 2.0120986 -0.95929027 2.5835445 -1.5826274 -1.2702707 -0.40274823 2.2462344 0.06132537 -1.0232575 -0.918654 2.789146 -2.366724 -0.38759276 1.7419074 -2.25196 0.14466052 3.8426476 2.4474664 -1.2208731 2.446158 -1.9146817 -0.065264 2.7990322 -2.4715788 1.3891598 -0.9082569 1.494016 -3.7505875 0.69353974 -1.4398843 -0.8532735 1.6550409 0.8451589 0.6457878 3.2746043 -2.449765 -0.12927821 1.5363327 2.6271935 4.1864014 3.431364 0.2955398 1.0932021 -1.9616107 -2.2956648 -0.736686 -1.8482255 0.3817684 -1.066886 -0.8661247 2.8643854 -0.45540392 0.82144815 0.10069683 0.8786148 -0.3556981 6.4788284 0.18210417 2.194161 -3.2569897 -0.5035506 -3.216225 -1.0486224 -0.23231916 4.6586514 0.9286845	4-hydroxy-2-oxoglutarate(1-) is a dicarboxylic acid monoanion that is the conjugate base of 4-hydroxy-2-oxoglutaric acid resulting from partial deprotonation. It derives from a glutarate(1-). It is a conjugate base of a 4-hydroxy-2-oxoglutaric acid. It is a conjugate acid of a 4-hydroxy-2-oxoglutarate(2-).
136351797	10.162289 67.520035 2.7729416 -2.0953233 25.638945 -92.09509 -26.815472 42.81295 48.79093 29.801584 30.80622 -58.149944 -23.658789 65.9602 24.458553 -12.208491 19.990408 -11.090731 -115.500435 46.280502 -47.011196 -41.554283 -69.70516 -21.935022 -47.41371 4.172556 -15.640117 40.76578 0.51649195 -43.423557 13.490114 13.635338 16.643528 27.573202 71.31012 -1.5720841 6.179913 40.539726 16.62369 -29.211922 -36.76304 19.413858 -17.226149 -16.30655 -41.47201 -4.7295794 15.3412 8.26796 5.2923527 37.35777 51.24242 -16.828798 31.186453 27.855442 46.15584 -17.248785 -10.566869 -12.443064 -36.89266 -31.547491 8.999871 -23.928177 22.84527 27.483847 -31.8163 -1.7867202 9.588151 16.612396 8.538767 6.560446 3.9256284 8.623144 -53.669735 17.441916 -6.4915605 8.444927 -57.34561 51.970314 15.808703 24.699638 -16.102695 -32.11731 7.141089 25.030033 -5.5015473 1.7769357 50.024883 18.094671 37.361023 -42.86284 -14.5551195 -22.436022 15.532731 -4.491512 -20.935722 -8.266971 36.041206 -8.577774 3.640253 -8.367409 16.926464 8.547216 -55.452885 1.754563 29.119682 -5.8884573 28.859873 -4.1219873 13.500279 47.740623 -40.564175 -1.1865144 -15.728246 -17.526333 69.866486 -19.560774 -3.362649 5.7970614 63.577477 37.352703 55.244488 -8.031516 -91.79771 -3.1187499 47.13068 -58.55184 98.192215 36.26652 -20.010221 53.05116 18.27271 16.358904 -57.725105 63.76083 104.86905 14.183827 31.29609 -7.4203396 63.729774 65.68129 5.9918513 -17.293978 20.746634 38.073215 88.34316 -29.451138 -23.659145 86.637535 -74.79218 8.392623 63.963642 2.416703 -87.890854 -1.3091003 -19.249882 22.687145 75.01809 53.747326 63.43428 -36.987373 -31.549889 -8.565251 -78.34894 -18.306572 19.619703 -46.003826 125.04239 30.477858 -28.881203 -12.524382 24.816689 3.5988014 56.85022 -33.732197 13.228555 -11.779501 43.039387 4.8449497 24.075367 21.240826 -17.220213 0.69967306 -10.289795 -26.123213 49.060772 -15.583625 0.33760387 -22.611944 2.3066025 -30.890413 63.657955 4.246435 3.7746458 -2.5698807 -20.622286 23.409395 -11.603937 -28.539677 -12.9150505 -6.8438025 1.8642642 -32.33196 32.850956 50.156788 28.509632 19.751564 6.512118 -34.28727 34.798904 40.612835 15.144718 18.882298 -8.983537 40.429337 -8.037347 49.169262 13.066766 33.543606 14.266586 -23.18617 -10.630692 -85.4258 -22.946625 14.502345 -35.00392 -44.95786 -19.016916 -26.056036 26.147781 -23.749643 -2.3573692 35.63505 1.3069065 2.0924587 -14.679872 6.9129157 53.049587 -4.3832884 -14.618416 -20.354359 8.240176 -32.875492 -25.192965 -5.060982 31.135483 -5.990716 7.5764728 -30.469986 -5.4814763 -17.123539 30.049726 28.179949 19.497766 4.6219206 8.509646 47.913383 -10.735676 -77.79715 -26.042686 -9.744544 -27.63048 -16.873735 -5.3121295 16.954468 6.3706703 -19.211483 11.470815 16.339941 4.6291323 4.939694 6.8051515 28.045902 28.14386 -18.039158 80.64219 21.545094 17.539911 -39.012955 0.68384916 19.077908 20.725422 -36.255993 -10.3617325 2.3675764 23.598486 -51.75616 -6.619582 -36.217102 19.323837 -23.892635 16.002705 -16.998583 55.223465 -23.309572 11.96628 -42.682293 -18.20016 8.299451 0.17150284 15.293238	5'-GAAACAC-3' RNA fragment is an RNA fragment comprised of one guanosine, four adenosine and two cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-A-A-C-A-C.
56927690	9.790143 10.225181 -7.4849186 -3.6299038 -0.5159068 -3.3437932 -16.283516 6.589002 -13.841211 12.625424 11.858229 -16.779 -4.6975255 3.645181 -4.182527 -4.0943546 9.377647 -0.45124108 -9.008947 5.243433 -8.1058445 6.7342844 -14.139895 -7.3331237 -1.7363515 1.8752906 0.99106973 13.213527 -9.383016 -5.2618933 0.56943625 2.5238514 -2.7828197 9.938328 8.431724 -6.4913015 -4.8047476 2.265734 0.11289172 -0.054317534 -12.295576 -2.8377142 6.792736 4.1859727 -8.342294 2.1549904 4.340236 -9.140688 -10.972948 1.2118869 5.883795 1.7820789 0.15657693 0.6902498 -3.9863465 6.3575225 -3.6467102 1.645675 -9.4108 -4.630363 11.98752 -7.435944 -1.210958 5.769631 -1.6758257 5.7413516 1.7322515 5.93978 0.3677973 0.19222283 4.6643066 0.40942323 -6.431713 -4.1439395 -1.6581206 -6.4328685 1.4525077 13.765094 9.538696 14.773344 -10.520929 -11.100618 -11.779461 14.0958185 6.287947 -9.781303 -0.7272621 2.0732336 19.913383 -4.588127 -1.2554419 -1.5126811 -10.413 5.568831 -9.492891 9.554624 -4.9510903 -8.085751 -4.581057 8.8475685 1.0616995 -6.3511868 -12.545672 0.29517007 3.8979597 1.0640814 -1.8825349 -4.1040144 -3.0613828 6.40498 -9.237264 3.9708006 0.5122413 2.3590376 15.858783 -7.306676 1.8994325 -1.9369015 4.1885457 12.702669 0.6071871 -0.6992095 -9.087544 -0.8956934 3.0021229 -7.0099626 13.079302 8.078705 7.4936743 7.973025 8.458148 -0.15039912 -12.288919 14.323248 7.168085 -4.326958 6.0238996 0.48565137 7.807829 5.220589 -1.961384 -2.8477707 7.601923 6.5527334 9.152394 -1.5010185 -11.726212 19.463161 -4.0890937 2.8428607 1.0908625 0.2759315 2.8091042 -3.7407978 -0.7172503 -0.87831664 4.816659 4.574166 8.154521 -1.0362992 -6.5269737 -3.1858592 -14.725119 -4.785413 -1.2758495 -11.84156 15.94036 6.624668 -1.3694984 -4.114095 -7.0284653 0.3167272 6.4732428 -2.8556662 0.070668936 -0.2839486 0.6670691 7.825594 -10.790837 -7.8700066 6.8134565 2.208688 -8.025766 0.19506717 7.4700303 2.27168 3.7595096 -1.9580834 0.757381 7.0369616 16.696058 9.558829 9.193188 -0.050597247 -15.518854 3.6594918 2.7021027 -1.1023655 2.9715543 2.453023 2.543138 -9.645263 3.907011 9.6013155 5.278848 5.2543654 4.65497 3.9942708 1.7954967 13.397404 -1.347207 -1.3266071 -0.9017736 -0.028693736 9.848683 -1.7145308 0.972696 -13.074445 -3.1918852 5.043548 6.7201285 -9.14351 -5.3286886 -6.208528 -7.1153045 -3.914646 -4.6659074 -8.8272505 -6.3815594 6.2308145 -10.575408 -3.5838857 -1.6523379 5.181516 1.9883705 9.547109 3.5049171 0.06930712 2.9878123 -6.461068 0.7262906 -8.864444 -10.197494 1.9555228 -8.72072 -1.1453224 10.400642 2.6049817 -3.542208 5.154338 12.0456505 2.5582998 7.1969123 5.0367193 -4.047398 10.2642975 3.6159866 -13.417705 0.05928397 -10.306996 -2.5370939 -0.076133676 -2.8712142 2.4490047 -1.3868587 -3.9933228 -3.4111526 3.0785644 10.432113 10.199254 -5.1442165 0.43214956 1.563355 8.78535 9.61064 -5.7083206 -5.1851835 -5.159334 -5.886237 -5.4138145 -9.272316 -12.105375 -8.624218 -3.761983 8.783477 -10.305043 3.301657 -7.3301725 2.5709982 0.51061726 7.6584754 -4.5185137 6.5736575 0.42950657 1.6877497 -10.2136965 0.951396 1.1534845 0.7753905 8.602306	Guanethidine sulfate is a organic sulfate salt composed of two molecules of guanethidine and one of sulfuric acid. It has a role as an antihypertensive agent. It contains a guanethidine monosulfate.
70679129	2.7984414 10.883611 4.8486834 -14.041194 2.8348882 -17.660511 -4.498978 8.560302 -4.8400126 6.5663867 9.261822 -16.59247 -2.4827669 -1.2089126 -0.40053797 -7.3477287 -0.94092906 4.783807 -26.263412 3.9116929 -12.911462 -12.891025 -5.2021627 -23.91532 -9.457617 14.118605 3.2528677 16.795761 -9.217066 -11.385696 3.907788 -9.328261 -1.3101526 14.054131 20.288378 10.876551 -10.522762 25.441963 -4.6308527 11.987248 -7.7534056 -15.273492 -2.3071325 -2.7248113 -18.59904 -0.66153866 -4.4031386 8.707083 -1.6319451 20.70505 14.736726 5.912458 14.006983 8.708539 14.288658 -11.461316 2.023082 3.011732 0.07984966 -7.6122365 -2.2420442 -22.233253 4.3424835 23.196932 7.0597806 0.80346656 2.0364277 0.20485908 3.7534866 -8.276163 -0.109180346 0.8111659 -12.253033 10.71605 -4.342487 -1.3794415 -9.542352 14.564506 1.532072 5.158728 -15.585234 -4.936841 -0.90956575 13.941712 6.0628667 -2.7022827 9.466696 5.7385416 24.462784 -11.8520155 3.3574147 9.09104 8.884772 -1.9278073 0.9889969 -2.0947497 4.3091364 2.9402883 6.60479 12.359447 12.885993 7.6346707 -13.53105 -1.5925124 -8.71036 9.63029 0.60100627 5.3322606 6.506246 16.366165 -11.9788685 9.448361 -12.535202 -4.400187 8.155117 -6.3255577 -6.3463616 9.7702265 14.162901 20.403873 23.534653 8.743396 -15.826157 -0.5773721 9.297936 -33.382904 18.949862 22.867079 -4.5587883 13.103794 20.223198 -9.956169 -11.167957 12.580145 19.682232 -4.549157 8.885827 3.084079 29.000383 3.3537307 -14.767007 1.8943932 3.8606787 10.84041 27.403711 -29.300592 -12.221182 24.047548 -20.013891 1.9707296 8.946717 -0.39168704 -15.804415 8.247927 -9.0042 7.142496 15.176528 21.401085 32.03464 -3.8062954 -23.104256 5.177552 -11.850274 -14.324769 15.305174 1.831661 21.64001 17.626953 -10.742124 11.445579 7.9933596 20.781414 -0.052574288 -0.59081656 -6.371373 -2.0098355 28.19922 14.8522215 -23.905214 -24.944012 -1.9276642 3.774274 -12.604274 3.5075707 13.479629 7.1706033 -1.8375357 -2.4779825 10.390613 16.467518 7.9640446 23.763618 -4.5527964 -0.6332957 0.122882634 5.428037 2.3969233 12.606197 10.576823 2.9881597 -9.223682 -1.3394126 8.069904 11.331595 5.2377186 -13.892758 0.18601921 0.029334374 1.2711484 3.1988583 -4.7318487 -3.305523 4.4214787 -17.153011 -2.7397227 2.9572902 -12.051264 -2.2433672 16.152563 -9.283871 -6.673615 8.94512 -8.058422 10.923465 -31.749651 0.07056992 -13.192922 1.844029 -10.08933 16.167875 0.403399 4.1052637 -8.781321 -7.057887 2.122874 -0.9312292 22.538319 0.7692979 -13.464286 -1.6543523 -4.3717184 -6.2520647 5.952869 -6.036233 11.168635 8.516968 2.5743275 -8.156063 -8.20602 12.749401 11.800523 0.4132589 -3.8736038 7.5669613 5.672312 -3.023497 11.0745735 -17.149399 -14.796535 -4.5611496 0.6813497 -11.754772 -0.7733618 -6.488137 10.463306 -1.3992412 6.2899284 -7.8966904 16.934374 -6.963005 -8.555696 -7.0384173 0.4128783 4.1606064 9.051473 25.463245 -5.851771 -7.548832 15.16499 -4.76684 -9.212528 -1.3514618 -4.274014 -1.9643182 20.793404 4.2353063 -1.9019976 -2.171308 16.818968 11.967768 16.047943 2.546883 18.258718 -3.1094475 6.505529 -18.009235 7.204011 -1.7024872 10.10044 9.312984	N-henicosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
72551558	7.1929703 23.368347 4.9489303 -10.064987 7.9429927 -27.140453 -4.2931743 17.820847 1.8586297 15.712225 17.895172 -18.794796 -0.25462034 7.758214 5.4072638 -9.839631 7.476768 2.7355564 -38.73385 14.499666 -22.029726 -19.725111 -18.113955 -23.44836 -18.131207 10.751788 5.052078 23.454636 -10.419034 -17.033457 0.82581234 -2.8493283 1.9935282 19.17816 24.427143 11.729366 1.5302466 26.107439 -1.6120831 6.838716 -12.993103 -4.2429476 -5.998289 -8.769332 -25.049614 0.7225303 5.9256005 2.3602257 -2.6003017 14.285453 23.775286 2.655811 15.806685 13.806906 20.228598 -9.768032 3.5745637 -0.41589674 -7.472325 -15.918544 4.1210365 -19.193441 12.696654 24.488733 -1.40252 -0.5569471 5.9334846 0.4848377 7.3111124 1.8062086 1.273586 6.633155 -23.727276 12.844967 -1.9673342 4.4809113 -18.260447 13.782875 7.4000626 7.418129 -12.904785 -9.4218235 0.42128915 13.990242 3.2210667 -4.1014194 14.381388 7.6680183 23.95779 -14.120878 -3.0110097 1.3875921 11.379533 2.3396754 -5.798029 -0.9411429 14.055626 -2.6449163 8.873668 6.972342 13.418071 11.637089 -15.320683 -3.1995275 -5.3026266 0.9393072 1.2718234 2.0701625 9.523586 26.92889 -21.032927 -1.6948686 -17.965824 -4.138723 13.88287 -3.4637742 -5.236615 5.654983 17.03892 19.215906 24.25217 1.263649 -27.344309 -0.50507325 13.716633 -30.48532 32.758804 22.53771 -5.8461976 24.746178 20.342083 -3.3643885 -20.405256 21.518932 31.088589 -3.0313838 9.506265 1.9090894 35.015133 16.240446 -5.9985485 -5.133827 4.971134 19.585823 33.43614 -32.004395 -9.402109 31.799118 -29.242865 4.6703267 16.967722 -0.5169972 -28.857027 6.635021 -10.337357 7.9365363 22.825039 26.898521 32.62644 -12.753234 -20.267982 3.1872787 -24.797853 -14.051296 13.454518 -10.24055 33.412006 16.997551 -17.904213 2.168426 8.514037 17.484062 11.986431 -5.519508 -0.096769154 -5.8669195 32.493256 12.2458105 -9.44565 -11.620871 2.0376396 -1.726188 -9.755706 -1.2179497 20.221682 4.7866173 -3.6954958 -4.4306874 6.949873 3.8645463 16.57551 19.845802 1.6199749 -5.566449 -4.218557 9.852276 4.30027 0.15870918 0.7230034 -0.7769044 -10.691962 -10.393627 14.365849 16.920187 4.8534846 -1.4223292 2.5820932 -4.724919 12.94547 13.193515 2.5032468 5.125063 3.7974124 -2.324335 1.251005 10.605701 -8.907845 6.518709 17.744436 -4.887556 -6.099226 -3.7827108 -10.350802 11.499185 -28.121584 -8.284821 -10.176825 2.2876325 -2.1298432 2.8671193 0.7481848 13.731062 -9.266359 -8.256149 0.71807253 1.5923682 24.534264 -4.3096128 -7.1768594 -6.488022 4.6577463 -1.3723487 0.8743371 -6.9629984 14.711589 0.9482959 1.2109252 -10.48483 -6.946035 4.6078644 18.774141 7.9448895 4.575512 3.2111926 -1.7177033 5.558752 9.588572 -24.628614 -9.914738 -4.681502 -1.7949228 -12.987192 -5.5215483 -5.2472777 9.70083 -2.8715525 10.423449 -1.1931746 14.160912 -8.5164385 -2.7734404 3.1388752 11.917052 -1.3341234 22.541628 13.422597 -5.873107 -15.200157 4.95471 -1.1063335 -2.5842931 -5.35851 -9.587099 0.20028111 17.945833 -6.748479 0.73768675 -7.745776 13.223433 -1.5788914 17.932756 -2.9703891 18.70353 -7.1271663 4.426626 -21.969025 0.8134685 8.741293 8.396961 10.18726	(3R,11Z)-3-hydroxyoctadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z)-3-hydroxyoctadecenoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a (R)-3-hydroxyacyl-CoA. It is a conjugate acid of a (3R,11Z)-3-hydroxyoctadecenoyl-CoA(4-).
108794	-1.4231799 3.0043364 -2.6031456 -0.43952274 -3.0087373 -1.8798559 -0.2624126 2.4608724 -1.55741 0.60372204 1.4045173 -2.045374 1.446819 0.73604935 1.9566789 -1.9709516 0.8216986 -0.68010145 -4.358188 3.212431 -3.2686584 -1.560719 -0.3972086 -3.5628438 -1.1691566 -1.0342804 -1.1011062 2.1147823 -0.7295246 -4.594617 -2.407136 -1.2344327 2.028091 2.969859 0.7982526 2.4882514 2.0473878 0.49228814 2.4179251 1.3577503 -2.5470085 1.8684192 2.1433866 -2.2328627 -2.8346283 -0.25969362 4.100501 -1.5998374 -2.530504 0.41420904 4.493875 0.22994597 0.48592678 2.1357422 0.008747432 0.2612427 -1.9594922 -3.6665626 -1.5356855 0.16994998 -0.2777809 0.43393594 -0.51376814 1.6036823 -3.284513 3.5577185 0.50819755 0.7727182 -0.2867944 1.2579963 0.101867676 3.0719328 -1.5709869 -0.34001476 -1.2082406 -0.515361 -2.9944072 2.4896426 2.1226153 3.8324168 0.018139198 -2.4088812 1.5273844 1.7566264 -0.7546867 -1.6677917 -0.41328606 -1.812073 3.1647177 -0.90963846 -0.39472535 -3.670629 0.40932244 1.2177998 0.028416624 0.54517114 2.0875564 -2.3252063 -4.459875 -0.6817162 -0.84859717 -1.6402493 -2.3992925 -1.2422287 2.07605 -0.500972 0.17264685 -1.905503 -0.5169784 1.2802792 -0.10970191 -1.1771092 -2.0091856 -0.8333287 0.5496686 0.19763342 1.8574115 0.69201195 1.2119213 2.6989734 -1.5385008 -0.7667479 -3.0762281 -1.0190023 1.7446007 -2.353251 2.2452536 3.212893 0.36653042 -0.35122448 3.917916 -0.23599488 -4.9418364 1.1594001 2.8117337 1.0587146 -0.22594059 -3.2401202 1.9318186 2.4431279 0.17143576 1.283376 -0.7461486 2.2372653 5.9380865 -3.4482512 -2.630547 1.9528246 -1.4695615 0.61484015 4.4045086 -3.1532452 -4.8592863 0.99168384 -0.66693884 0.6541882 2.7155766 -0.083956346 -0.22205925 -4.035983 -0.6431319 -0.6802113 -1.9582865 1.0523974 1.4728527 -4.3682833 6.319661 2.4801557 -3.5683947 -0.5320158 -0.44454637 -1.5982814 3.2897792 0.23807584 2.5144155 -1.1849543 2.8146954 0.44888744 -1.9217268 -0.60634005 3.672355 -0.71396863 -3.2467487 0.16553499 0.73674566 1.6147909 -4.773375 1.8348101 -0.8126982 0.19511259 4.0383244 0.37654895 1.1061586 -1.5423987 -1.3133326 -0.7965687 2.9785774 0.47079882 0.40043804 -0.70913947 -0.80066115 -3.885048 1.3747507 2.9427717 -0.047976363 0.27850446 1.2785504 -2.411815 2.5007672 2.9273713 -0.20805779 3.928274 1.5396463 0.5200902 5.3122096 0.031484753 -3.2231514 1.7420156 1.641895 0.45764595 2.176075 -3.5012603 -2.9897046 -0.3609795 -5.2726903 0.5417035 1.334827 -0.5112066 -0.10487604 -0.8475073 1.8862675 5.9095564 0.6098153 -0.24671647 -0.48017573 0.05902937 -2.0041537 1.1448673 0.5870998 -0.048756175 -0.22953467 -3.9538813 -2.8578758 1.5647439 -2.0920634 -3.3707623 2.783689 0.038818732 -4.5572343 -0.17110643 2.174396 1.6662754 3.4092915 0.25749338 -1.305095 1.146699 1.6755402 -2.0638378 0.4575751 -3.3967562 -1.4031372 -0.71020675 -3.840082 1.3581017 -2.6584587 -2.2313945 -0.2810039 -0.53106064 1.7266515 0.75366837 0.045963258 0.7543186 1.22437 4.297633 4.1334352 -3.2317274 1.4561806 2.8611908 -0.18109974 -1.6901724 -2.5028741 -3.0430055 -1.837779 2.9982724 2.9435394 -2.3695197 0.62828594 0.5556411 1.4119358 0.5263982 2.2772014 -1.0253114 2.8499777 -1.7810754 2.0477858 -1.1794181 1.6773299 0.043367386 0.03176099 1.7591202	Ortho-iodylbenzoic acid is a benzoic acid compound having an iodyl substituent at the ortho-position. It is a member of benzoic acids and an organoiodine compound. It is a tautomer of a 1-hydroxy-1,3-dioxobenziodoxole.
12087378	-3.2630646 4.4807224 -6.368954 1.8149923 -0.785868 -7.4909177 -0.44308466 -0.13868736 -1.6879351 2.0165944 0.1846936 -6.0851955 0.11276407 3.8732975 0.7060605 -0.3843922 3.2471843 1.9899515 -7.9744678 3.6668527 -3.7570918 -6.7483296 -0.49535662 -4.3869596 -1.2634802 3.068053 -0.9310643 2.8661032 -2.653338 -4.0532284 -2.0848458 -0.7242032 5.0460315 8.166383 3.254166 3.917742 -2.855395 -1.1014583 -3.3984132 1.0651295 -1.6163429 3.7450979 1.2188152 -3.129505 -4.2389717 -1.9199482 3.4666665 2.1805406 -0.30767295 3.2996676 2.6812677 -0.77627754 3.752954 3.3744369 -0.3444885 2.937016 -2.8457143 -1.5019931 -3.1187391 -1.1116279 0.67426455 0.2023252 0.32326305 4.505829 -5.517505 -0.5872628 3.616152 7.496691 -2.3574812 -1.1571716 -0.51923037 6.6101446 -6.032452 -4.6549673 1.2736742 -7.780931 -7.2770386 6.01885 6.797284 7.4868116 2.9602237 -6.254386 0.007734686 5.9996343 0.49033013 -0.7683323 2.2385352 -0.25578427 6.5191927 -2.6458278 -1.6167245 -5.5087857 -1.7086835 4.3984656 -3.3921282 5.8785334 1.419628 1.0426962 -5.871175 -2.776338 0.7171699 -8.24488 -7.6936135 -1.9460412 11.087289 0.16651015 -1.6404282 -4.592747 -0.9811821 6.232924 -4.1235094 -3.959652 -5.317587 -3.640045 7.5415993 -4.714258 6.3145604 -0.8106776 1.6611657 7.303992 2.829244 -1.9646889 -7.597848 -3.2216818 10.297587 -9.280949 10.539339 2.9087963 0.15091418 6.873216 4.482795 -2.3554084 -7.320034 4.5533304 11.880255 3.0067518 1.9913919 -1.9398996 6.355848 6.747134 -2.4944925 -2.5568147 0.76956916 6.020274 11.820568 -4.1854315 -4.3812404 6.0409904 -6.405623 0.40181202 4.737273 -2.7964275 -12.916284 0.55153286 -0.7045179 -2.286512 10.839836 1.1733274 3.2540095 -10.063999 -3.1128983 1.1134111 -8.952422 -0.59227544 1.6186908 -3.0052047 14.219006 7.223034 -5.738161 -8.329341 -2.355864 3.797429 7.397497 -1.600621 0.21551824 -5.1087346 4.8948665 6.6339192 -3.5703351 3.176023 1.4722273 -1.4673616 -7.237419 -5.2470474 5.4036465 -4.3444853 -4.70513 3.2726877 3.5637355 -1.8100042 10.880008 2.9590008 2.6871989 -2.124787 -3.9941473 0.69272196 6.4814324 0.22653386 -1.8050554 -1.617728 0.2670478 -8.400246 4.868353 7.77204 0.9365145 1.5784719 2.4185896 -2.585659 3.9365363 2.6047513 3.6870902 5.377523 2.1679754 -0.84047735 8.257562 3.1981156 -1.017296 0.76639235 -1.6900243 -2.7341847 4.876493 -10.839364 -5.245601 -2.9902492 -9.285643 -5.217229 2.0387866 -1.8596642 -1.5079947 -1.1078932 1.6587135 7.4299784 1.1572125 -1.444529 -1.715442 -0.22758453 0.5496569 -0.3398071 0.5106737 -3.6174736 1.3314793 -4.6370945 -4.3620567 2.438471 -2.6309907 -5.406356 2.593295 0.15304853 -1.8567294 0.5025638 6.9718137 6.115833 -5.1466517 2.6266115 -3.6223207 5.079569 6.2304993 -5.989972 0.06544456 -3.8889499 -4.06769 -5.0772657 -8.707743 2.106017 -6.959074 -3.101574 1.8288285 2.9162526 4.5903916 2.6623163 1.6162714 -1.4652169 -0.35593885 8.154873 6.3680687 -3.5365207 3.0898197 4.1116095 -2.2706246 -3.4126995 -8.844734 -5.5055084 -2.5072422 5.577014 5.430102 -6.037851 -1.5781221 3.274608 8.882248 0.7331109 4.2511277 -6.0132766 9.466356 -1.3388172 -1.0219698 -7.9665775 3.8779683 -1.9706851 2.8757913 3.175052	Amoxicillin diketopiperazine is a member of the class of 2,5-diketopiperazines obtained via autoaminolysis of amoxicillin. It has a role as an allergen. It is a thiazolidinemonocarboxylic acid and a member of 2,5-diketopiperazines. It derives from an amoxicillin.
11693	7.6132107 7.1362596 -0.5518926 -3.5515156 -3.3658888 -2.3265882 -7.868511 0.5494828 -3.888781 6.781226 5.153977 -2.0325737 0.47874993 6.748391 0.25053805 1.7712286 8.693281 0.35920954 -3.1636555 5.760646 -4.208848 0.6669621 -4.716695 -5.340134 -4.915791 -1.0731596 -0.5458114 12.999464 -2.5486763 -2.651075 0.23860092 1.4001746 -0.923828 3.8831027 5.0576754 -1.3936461 2.961647 3.565533 -1.1788014 -0.3265422 -6.3994803 3.5082242 8.710308 0.6934101 -2.1321046 -4.51603 7.1092267 -5.3775063 -2.3875284 0.5344894 6.3868327 -1.7880087 3.54851 -2.135662 0.5156572 3.261101 -0.6658521 2.541116 -4.0878735 0.44167894 4.1481786 -4.8213058 -1.8921362 9.52234 0.44173372 3.2618709 -2.2828236 -1.8988171 1.9687486 0.71136004 -3.4998667 4.118384 -2.253179 1.1240995 1.5460421 -2.3178601 -4.31199 8.740719 4.933974 3.9538126 -1.318932 -1.1477716 1.3209478 4.620455 -0.20625383 -5.8680654 3.9735236 -3.191377 13.905669 -3.1492882 -0.07832506 -6.1371975 -2.7348402 4.5417705 -3.2762578 3.8385968 -0.71800923 -0.81098074 -3.2315345 0.78365403 0.5388915 -5.442508 -5.9806256 -0.33762246 0.6438927 3.404218 -5.8124976 -6.4492126 -1.2166595 6.917843 -4.070355 -0.43117428 0.5864966 -0.82696605 5.12068 -3.6323128 -0.69034195 1.9206263 3.3201172 3.8310778 -0.19481198 -0.03370684 -2.686517 -2.8471754 6.8770447 -9.549512 7.8733826 3.593343 0.7156741 7.007793 3.5226622 -0.61902434 -9.7882395 5.1762247 5.6094584 3.4732056 2.82161 0.1401493 1.2540085 3.1472247 -4.542441 1.5680685 1.3290589 2.5997355 5.0537705 -5.867218 -3.2279997 6.691327 -4.6163793 3.696187 1.9111841 -4.880236 -5.377234 1.3441674 1.146065 -0.14507377 -0.053269744 2.7621558 5.08478 -3.7147806 -4.6070795 0.2001902 -8.663516 -3.4644454 -6.6361213 -2.4926627 11.09913 4.9821496 -3.0749173 -2.6721394 -0.08597846 0.7670701 4.646011 3.0525758 0.76301754 -2.2227373 0.6873128 5.543823 -6.3912845 1.7581596 3.9651742 3.7135258 -4.740749 -1.2310473 3.2616606 0.1315709 -2.983017 1.3524033 -2.2773688 2.582488 8.425256 3.091646 4.321774 -3.8160727 -1.8824588 -0.23734255 3.6175342 -0.39647388 0.4560734 4.4390993 3.060389 -5.760986 5.28774 6.039738 3.7270746 3.9764247 1.7912166 0.5963592 2.9080687 8.656981 0.2679786 -0.37215707 -2.1145031 0.40749222 1.8800408 3.848377 -2.1423135 -3.377115 0.7130386 0.89296657 6.3090224 -6.2216234 -4.3596063 -3.4656198 -4.032307 -5.5325394 1.2032944 -0.6511254 1.3474774 2.318293 2.7124038 4.4748874 5.538065 -0.523573 0.5608342 5.2537975 0.5278988 2.1656644 -0.9698076 -2.3936162 -2.3160274 -5.237821 -3.5709374 0.58956385 -5.5074735 -0.4423369 3.295086 2.639541 -5.2182984 -1.5327352 1.452101 7.7125015 4.777766 -2.0304267 -3.1578634 5.110069 4.5707254 -6.119461 0.27076486 -2.4565253 -5.0625496 3.8854907 -4.181155 -1.9731599 -5.5487337 -4.0546293 -3.797541 -1.9463733 4.5932097 4.9674416 -0.050083596 -3.2598283 1.8150393 8.180638 9.311421 -7.7543564 -3.749082 -2.1412926 -4.655074 -5.367599 -10.082639 -7.506341 -8.191395 1.936856 0.21814376 -5.4287486 0.9823897 -6.4068294 3.3429868 0.9218873 3.0869875 0.6632233 9.238509 -1.2324661 1.6856432 -10.091603 -0.2598725 0.366453 0.018179746 5.1405616	Glycopyrronium bromide is a quaternary ammonium salt composed of 3-{[cyclopentyl(hydroxy)phenylacetyl]oxy}-1,1-dimethylpyrrolidin-1-ium and bromide ions in a 1:1 ratio. It is a quaternary ammonium salt and an organic bromide salt.
71296150	-2.7222848 3.1154513 -5.301465 -0.98465514 -2.402434 -5.045971 -4.647207 1.7778189 -2.0164688 2.6857836 3.4823842 -8.757834 1.9534124 10.724955 2.201642 -1.1682303 5.663377 2.1141076 -10.107182 1.4045379 -3.8215787 -3.7050982 -4.532967 -8.444402 -1.8342047 -0.6353915 1.5421889 11.538353 -4.7566357 -2.6959746 -1.8993518 -1.6664994 4.0793166 3.6960506 4.486692 2.8167503 0.07124466 0.16085868 -1.3741577 -1.8138099 2.1383398 0.19761369 0.42339733 -4.8133574 -2.8862114 -2.1993005 5.3056827 -0.23767906 2.160801 4.6079526 4.902137 -2.6391494 3.1513326 5.4723444 -1.705531 -0.58428115 -4.012489 -3.6046097 -3.9512477 -2.3419058 -0.44662234 0.38045394 -1.4809558 5.817176 -3.264831 0.5862441 1.7528703 2.9571116 1.9184773 1.4978623 1.7679956 2.858753 -4.1271415 -2.7529187 0.05962219 -3.7813573 -6.060308 10.308351 8.491334 6.0055265 -0.37161848 -5.8702345 0.62016404 5.4337916 0.25325722 -0.9805109 3.7440908 -2.928142 9.518453 -5.4443645 -1.35304 -3.8189852 1.6967183 1.1770359 -2.741682 5.3032827 0.30313718 -0.05371488 -4.4680457 -0.7658858 -1.4665977 -6.3379827 -10.975031 -2.5589702 7.6813784 1.9460698 1.2612567 -4.4891753 -0.5202878 5.419842 -3.3158762 -3.915561 -6.589497 -2.1180725 8.683066 -6.6759663 2.7951202 0.12285948 5.9087906 10.31529 2.4610913 -0.5983328 -5.8739142 -1.7359276 8.997085 -10.125621 10.197832 5.319941 0.37674272 7.1947556 7.035743 -2.5941112 -11.346504 4.9655356 13.152465 2.5415227 1.8481884 -0.619813 8.0524845 10.151751 -4.2249255 -3.3585587 0.21812746 8.603145 9.358305 -5.9583144 -2.2150633 4.05902 -7.974737 1.1997565 3.0788934 -0.41616315 -18.072664 1.6986616 0.29671505 -2.4462886 8.841471 3.4353042 5.4663196 -9.248113 -5.8896437 2.9722404 -8.885701 -6.131628 2.7713008 -6.3522 9.44335 6.663795 -3.5978389 -5.2923665 -3.1370926 3.664958 7.089082 -2.7583113 -0.609266 -4.0312486 3.4911144 6.645962 -4.3873305 3.2481709 3.9891188 -0.91747135 -6.3757744 -4.265248 7.850461 -5.791292 -3.535809 4.647986 1.6459473 0.29133514 8.731791 3.584616 3.6297798 -2.135404 -5.1855946 3.3600416 4.504109 -1.4969952 -0.6609083 0.79552156 3.3541298 -8.476684 4.4029274 4.2115173 0.8633889 3.1455462 2.560547 -5.448217 2.601279 2.4008486 1.0059395 5.5180016 2.7909813 -1.1287653 7.8382545 1.9460622 2.4387932 -0.35326272 -3.3339558 -1.2380126 4.7145076 -8.849527 -6.1443024 -2.5723243 -9.7014475 -2.202257 3.0642505 -5.2135973 -0.86565673 -2.8384233 -0.50555015 3.4045515 2.750679 -2.0201085 -0.54282343 -0.056092486 1.2275435 -0.5940389 1.4207883 -3.0991638 1.5238904 -6.2359357 -4.890839 -1.0292712 -2.071445 -2.3979368 2.8925924 1.3757147 -2.3871522 3.2837014 7.8187094 5.18166 0.8492366 1.8537393 -5.227256 1.7604753 5.3931174 -8.854589 -0.039430365 -5.620264 -2.891512 -6.6567926 -9.779055 2.94774 -10.078066 2.507152 -0.24466339 2.2688386 4.064504 4.404592 0.84280616 -3.972416 -1.3276223 10.26055 8.004603 -4.311396 1.9803486 3.601807 -1.5874357 -5.750987 -13.323095 -3.5732508 -8.444348 3.57002 5.643492 -6.9074826 -0.49664676 0.7423241 10.255661 1.010807 1.3324876 -0.7058582 11.076736 -1.0630095 0.6452331 -5.720459 3.6230516 -1.3313435 0.5230808 3.8685496	6-hydroxytryprostatin B is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by prenyl and hydroxy groups respectively. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It derives from a brevianamide F.
90659795	1.4101583 19.646488 9.195306 -16.692394 0.45397288 -34.36416 -4.257964 8.562046 1.8967493 11.182572 12.991408 -20.128107 -8.891755 0.7829232 2.477677 -8.012313 4.9411163 0.15585425 -46.478157 14.431541 -18.274305 -28.931107 -14.495698 -30.372583 -14.788485 18.203506 7.7505245 23.176447 -8.952775 -18.903467 7.0241675 -15.290743 -0.15433842 23.062996 32.812695 13.393266 -15.707069 37.237602 -4.0815606 13.470135 -18.158108 -10.693215 -0.18545118 -3.1004748 -22.134474 -0.2811389 -6.3433824 16.17599 -6.671899 36.98989 23.70269 4.2460375 22.76935 13.139148 25.168102 -10.026704 0.8362881 14.741408 -2.6005998 -10.165979 4.492467 -30.147997 6.260194 33.414497 2.014919 -0.6522602 7.9921236 1.4268067 4.7147927 -13.0059 0.35169983 3.0411696 -22.56365 13.7939415 -4.3600435 -4.898964 -21.509018 23.805798 2.6173398 7.9317446 -25.818363 -13.40359 -4.0315785 18.21067 12.503504 -7.0373955 16.518557 9.610202 33.79167 -13.0393715 4.6725407 9.259179 8.838246 3.0635357 -0.3239743 -1.5540162 12.238217 3.0256948 5.0264015 8.758745 23.171719 6.4774213 -26.402227 -4.9972515 -3.0669987 12.206439 -2.69382 7.749859 7.353988 24.061087 -18.251207 13.907822 -11.614781 -6.0934258 22.305872 -14.097562 -11.635427 16.03719 24.50543 27.386164 30.126905 12.410819 -26.968744 -4.8901277 18.469603 -48.515007 31.413027 33.249607 -13.627574 21.57589 20.040987 -3.598515 -26.182287 27.636623 40.069958 -3.0694306 11.97718 0.6641324 47.646484 14.589752 -21.260975 1.0009706 6.335701 16.554577 46.519154 -41.03822 -19.014004 39.54347 -28.736748 3.9189575 12.917271 6.322606 -26.122316 11.45174 -6.629947 13.030573 33.26284 32.695484 50.25595 -8.081185 -40.02798 3.4291246 -21.356358 -14.900986 19.824945 -0.9490058 45.45522 23.966064 -22.52054 14.124452 15.439466 30.35379 8.716125 -3.784471 -10.55785 0.48425704 46.73214 29.443623 -28.43956 -28.021095 -10.708141 3.5540836 -23.54741 7.312031 16.425411 6.838421 -0.99108005 -7.4418564 16.66455 16.501621 15.25096 30.397919 -0.8879334 3.3471894 2.1268609 12.953253 8.22745 14.67171 14.232829 4.106244 -10.044435 -0.7221057 13.696213 22.100613 11.188516 -15.877407 0.8972723 -1.1515554 1.4796809 9.828866 -1.1795685 -4.674363 0.77071273 -20.120726 -3.3183587 9.692354 -16.743635 -4.7821693 23.282177 -12.973928 -7.241719 11.794549 -10.889498 22.136192 -41.177837 -6.2722983 -21.590498 7.9026375 -9.551412 23.228199 1.0153083 6.992347 -7.8125186 -7.4621534 2.2750497 -0.79983723 31.15597 1.6695058 -28.148668 -9.856234 -3.5150216 -7.2350545 5.301309 -8.561332 18.982983 8.2430935 3.0899532 -13.095187 -12.372692 13.420123 18.150017 3.347157 -8.82157 13.089279 10.201153 1.7054888 13.577275 -28.988329 -19.773819 -3.0541477 -4.525884 -19.272514 1.4703134 -8.752295 12.779428 -5.400645 12.44422 -4.5993156 28.41595 -12.005136 -7.0519056 -5.0181584 -0.5738195 6.0101457 21.572897 38.804497 -10.669859 -14.589905 20.736338 0.4695 -9.75907 -1.5720516 -1.4013842 -1.4199927 30.094568 -2.3917887 -6.469844 -3.6924691 27.405046 13.863993 24.17001 -6.639289 36.14089 -5.8260355 9.3189 -34.49743 4.820657 -5.8898387 19.653193 15.31799	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/20:0) is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/20:0). It has a role as a mouse metabolite. It derives from an icosanoic acid.
11814433	3.1683264 20.802185 2.453801 -1.7120693 8.841434 -28.252613 -8.701771 13.719713 15.868837 9.923597 9.247086 -18.653954 -7.6780834 19.572685 9.752028 -3.1968336 5.7515507 -4.05359 -35.87717 12.992812 -15.242526 -12.857424 -23.200523 -6.361186 -15.374723 1.9137385 -5.603359 12.276157 1.0890272 -14.197851 4.8688993 5.3720217 5.9086595 7.40372 22.512796 -0.6259273 2.2661657 13.641699 6.740109 -8.856559 -13.345081 4.6841164 -5.5654626 -4.8627253 -12.723519 -0.6273273 5.395856 2.1710143 2.21386 11.496377 15.491995 -5.813511 10.067895 8.819247 15.051565 -5.1440525 -3.1016586 -3.4106011 -10.287874 -10.800594 1.8126676 -7.871622 7.5906634 7.370824 -9.664721 -1.0017579 2.4963527 3.417674 2.1974344 3.189342 0.780179 2.2781599 -16.50256 4.805392 -1.4254885 2.803298 -17.207113 15.464159 4.574829 6.5670776 -3.8178337 -8.501873 2.1202312 8.8373 -1.7354968 1.1777855 16.241455 3.4954927 10.978468 -13.9014 -4.455559 -7.2925406 5.191863 -3.0964427 -5.734012 -2.3270195 11.06852 -1.4280756 1.5566969 -3.088645 5.9928436 2.6788976 -16.353554 1.5356193 8.242278 -1.7273905 8.52642 -0.26775327 5.077281 14.883789 -12.661538 0.7951345 -3.9052641 -6.674155 21.57839 -6.0272093 -1.0072545 2.7020855 20.561977 11.196439 17.825703 -2.505403 -29.243475 0.1919576 14.263774 -18.352648 31.155333 10.985523 -6.5268297 15.938006 4.524769 5.5381885 -17.82711 19.376177 32.643715 4.394757 9.208833 -3.626142 21.311556 20.043642 2.0186563 -4.7563853 7.1273236 12.5536785 25.545841 -11.200021 -7.800342 26.470959 -24.753149 2.7359653 19.391893 0.5587554 -27.449133 0.8845353 -5.849997 5.9282274 22.376966 17.139397 19.809536 -10.501385 -8.627599 -1.8023195 -23.371254 -5.9038754 5.4794474 -14.547707 37.860638 8.722034 -6.9828286 -4.198693 6.8794727 0.7931943 18.25066 -11.07511 3.8326337 -3.1611679 11.686798 0.43557197 7.924489 5.9586897 -5.862755 -0.563479 -1.9798021 -8.711075 15.783939 -4.3013296 0.28124416 -7.1921754 -1.132439 -9.383775 20.457657 1.8880091 0.24572328 -1.2279705 -6.408723 6.124529 -4.7432528 -9.621205 -3.0226517 -2.7727072 1.546248 -8.412357 11.228233 15.830591 7.0745454 5.425827 1.3107868 -10.890514 11.444966 12.970915 4.7942505 6.4889994 -2.1870668 13.250003 -2.9281075 15.896246 4.7773547 11.200551 5.231823 -6.445918 -2.49626 -25.95753 -7.3001394 4.9301815 -9.817015 -14.070078 -4.794972 -7.665455 8.244067 -8.003116 -1.8731799 10.793848 0.3909574 -0.034835577 -3.7154033 2.4110703 15.74228 -1.6940069 -4.274043 -6.6326694 1.3718253 -10.476047 -7.9442706 -1.2637029 10.767456 -0.65673983 1.5994704 -9.435377 -1.901377 -6.692414 8.965516 9.0625515 6.9255953 0.66374123 2.756306 14.446803 -3.498504 -24.327396 -8.44455 -3.9466555 -9.067555 -5.290387 -0.4545728 5.6264305 1.4474328 -5.5053687 3.5196161 4.8365154 0.7497258 1.652957 1.919688 8.358598 9.274862 -4.6537423 25.338558 5.485591 5.0676045 -11.16354 -0.5301597 6.1327763 6.080098 -10.100638 -2.3675063 -0.35526636 6.878095 -16.704762 -2.191355 -11.17112 5.8940296 -7.8006396 7.0926504 -3.5360823 14.669194 -7.5916944 3.227169 -12.6124 -4.936178 3.6892517 0.42344058 4.4831643	Diadenosine 5',5'-diphosphate is a diadenosyl diphosphate having two 5'-adenosyl residues attached at the P(1)- and P(2)-positions of the diphosphate. It is a conjugate acid of a P(1),P(2)-bis(5'-adenosyl) diphosphate(2-).
444493	4.6502156 19.643309 3.2091587 -5.0215106 6.1295085 -23.916077 -2.1785095 13.8106165 7.231597 12.124503 13.728278 -12.257974 -1.2531732 9.486229 6.3637414 -7.219239 7.9188595 -2.0949028 -31.880613 14.467543 -18.023308 -16.825113 -18.952663 -13.8708515 -15.846132 4.8216205 4.0345836 16.111202 -6.154461 -13.20955 0.0037711347 1.242741 4.1113257 14.924667 18.053663 7.130385 4.3869634 16.142162 1.2768788 1.7768105 -11.593692 3.4012365 -5.322971 -7.6048436 -17.133821 0.048979357 7.562862 0.11857569 -1.5640718 9.360484 18.805794 -1.5790571 10.847106 10.307838 17.791945 -3.7816222 2.3464649 -0.75586694 -8.3977165 -12.997595 4.4918804 -9.848929 11.613223 14.7600765 -7.0893145 -0.6047597 5.9604077 1.8121588 4.520624 4.6647873 0.94414634 8.149179 -20.609821 8.587101 -0.28146136 2.6240754 -18.32424 8.168312 5.361553 6.0393 -7.6994114 -8.961232 -1.3342229 8.154659 1.9203637 -2.685766 11.829025 5.7921743 14.3010645 -9.561459 -5.1866674 -2.8698537 6.470598 4.662054 -6.1301894 -0.39702958 14.692557 -2.725109 5.257978 1.4330263 9.580731 7.9142222 -11.126323 -1.6785988 0.37335575 -3.320279 0.8860917 -0.3102337 6.4787273 20.479506 -16.926027 -4.9505286 -10.563301 -2.6296084 13.38577 -3.428153 -2.661838 1.7734358 11.968067 12.138481 14.791363 -1.2519982 -23.899664 -0.20910528 10.306296 -19.280617 27.695637 13.46272 -4.1264334 19.666695 11.124055 2.7223704 -17.794878 19.05079 26.00806 0.6778147 7.0468388 0.42100865 25.93114 16.972437 -1.0811789 -5.9923425 4.1474085 15.986044 26.161875 -21.124239 -6.4727063 24.55598 -22.924517 3.980781 15.743519 0.1780678 -23.008823 4.1625943 -6.5830874 5.127335 19.400885 19.268257 22.242485 -12.214538 -13.003693 0.5902554 -22.008768 -8.840767 7.03608 -11.345009 29.930077 10.795516 -15.499898 -3.2748592 6.5710354 10.644489 12.543832 -6.2639155 1.5585086 -6.5701313 22.851526 9.638001 -0.54367626 -2.2649777 1.1146916 -2.9915257 -6.4980392 -1.4272282 14.296647 1.2827902 -1.6332642 -4.4499235 1.91791 -3.3843062 15.51143 9.703745 4.5523777 -5.142144 -4.3663273 7.494795 2.6896167 -4.659852 -3.3211985 -2.2808108 -7.0044003 -10.048067 11.745078 15.894234 2.0037346 4.4397974 2.5597305 -3.5802093 11.768566 13.408135 5.199046 4.618093 -0.71664226 5.0290384 1.2887588 12.875966 -4.8752546 9.132822 11.314246 -0.59679514 -3.2751698 -9.363669 -7.6086774 7.8923287 -13.981901 -10.411569 -5.122792 2.2429078 2.2116408 -2.781019 -0.55962944 12.461979 -6.894 -4.7197633 -0.9619454 2.3423417 15.544841 -3.804373 -3.4116876 -5.4293394 6.1582437 1.0138328 -1.6954923 -5.0794144 11.246892 -2.6477559 1.3064672 -8.6292515 -3.3362014 -2.098404 13.086571 7.945044 5.472892 0.54838634 -2.956817 8.361915 2.982299 -19.581882 -4.2142763 -1.6909916 -4.027869 -8.772279 -4.653093 -1.616124 5.2985725 -3.856952 8.489836 4.32634 7.959051 -6.150333 0.5457172 6.338435 12.545314 -2.6451466 21.829693 4.155139 -3.103126 -12.473841 -0.5114722 3.1024497 1.8985217 -6.1282187 -7.4135504 1.0684309 11.320733 -11.338144 -0.21445705 -5.778376 8.52951 -6.012844 13.8699 -5.3519526 14.587082 -5.9432044 1.557931 -16.77781 -3.3441827 8.205541 6.4268317 6.157645	Acetyl-CoA is an acyl-CoA having acetyl as its S-acetyl component. It has a role as an effector, a coenzyme, an acyl donor and a fundamental metabolite. It derives from an acetic acid and a coenzyme A. It is a conjugate acid of an acetyl-CoA(4-).
14825516	-1.2103217 5.8344746 1.9105058 -2.5235827 0.17401302 -14.23158 -2.9960232 0.97532827 3.112684 3.2105038 5.8622966 -7.2407126 -1.8927305 7.2133484 5.611535 -1.3571444 4.8854456 -3.0653138 -16.74971 8.460509 -4.2939687 -8.774346 -3.6187332 -7.8618784 -4.611629 0.98024535 2.38329 8.5092535 -1.2203957 -4.512528 0.4991304 -1.1620367 3.4632223 5.922199 9.433269 2.7685332 -0.15997082 5.791288 2.1712666 0.35761803 -6.055005 2.3070605 -1.0689758 -2.5967498 -0.56411415 -0.121457525 2.9485366 0.80212384 -0.20224345 10.380709 6.315594 -0.3941517 3.8287408 1.6521882 5.173503 0.6846445 -4.792718 3.5328069 -1.3224076 -1.6512568 0.14832217 -3.3497207 -0.66435826 3.5845146 -3.1873052 0.08545557 1.707659 2.239734 -0.2807049 -3.9548311 3.0553474 2.5761263 -5.1238074 2.279076 -1.6546811 -5.057837 -11.283714 9.956146 3.6828122 5.310938 -2.4182036 -5.717945 -2.3207014 1.673641 2.1800663 -2.164565 0.4962626 -0.2999398 7.068396 -3.7109687 -0.78949237 -3.8403535 0.7564272 1.7466596 0.5025815 -2.5976517 4.2224503 0.6201577 -4.343426 -0.9897376 4.7678967 -3.3519351 -8.874894 -1.2862403 5.2695017 3.377635 -0.77040607 -1.2965152 2.656262 1.1580352 -4.007069 1.1712824 -0.80363715 -3.6820498 9.9370165 -6.1843843 -1.724222 4.232696 5.4679303 7.2092896 6.9558897 0.43536377 -6.280364 -3.1472242 6.233943 -12.183779 8.945487 7.016954 -8.265951 3.8821428 0.21379456 1.3092245 -9.56451 5.562723 13.268751 4.9527364 1.8269458 -4.903272 9.542432 9.325086 -4.429396 0.7772061 1.8186213 3.511934 14.464013 -8.880987 -5.9460917 7.548082 -7.387763 1.8651767 7.468239 -0.7734133 -10.332456 2.860535 -0.80308735 4.3925667 9.228997 4.4215846 9.671416 -5.9385924 -9.522565 1.2278755 -2.8418522 -2.3382046 6.911209 -1.9442894 16.957003 6.4745913 -5.1173105 -1.760264 2.8725286 6.7704887 6.2850933 -1.4311885 -0.5657653 0.6447521 8.456043 5.015374 -3.9404986 0.5745032 -1.5616442 -1.6324235 -9.996464 -1.7617632 2.728407 -2.2809687 -2.3915813 -3.3835642 -0.35512573 -0.16302833 6.8800178 2.5064785 2.5390563 2.8261487 -1.793238 4.8798594 5.3066463 -0.6102954 1.5488176 0.18162598 1.378586 -3.1795943 3.8706176 6.919643 1.5628008 -1.4263175 -1.218448 -1.9745506 3.4473271 3.6775513 0.014123037 2.5832527 -1.7588733 -2.8257945 1.5120907 2.927255 -1.8356904 0.056210816 2.8661256 -4.873543 0.34650075 -2.4662304 -5.106595 4.305145 -4.702567 -3.4740908 -2.2266366 1.459154 2.763168 0.4347147 2.2616637 6.1696496 1.8326726 -0.5132374 -3.8196337 -1.2365584 3.6326964 -0.39143768 -7.626257 -3.9435775 -2.1965225 -3.4310775 -1.9286321 -0.5414245 4.6018953 0.87220156 0.02479902 -2.7558599 -3.1316504 0.82644135 2.923309 5.083017 -2.2724755 2.789859 1.3369111 2.6523423 2.5712273 -8.777587 -2.9775681 -1.7271094 -3.4120417 -5.969951 -1.9113685 0.5424547 -3.4374826 -0.8852027 5.085533 1.5165727 4.1649623 0.48989812 0.987244 -1.0993739 0.7854473 5.4783554 8.965032 6.3389235 1.0981888 0.17571123 3.4823878 1.8281969 -4.5729375 -2.8531058 -1.0136758 2.4345644 6.0012107 -5.211405 -0.07343044 -2.5079808 8.002704 3.4400866 1.9898821 -1.9064867 9.734379 -1.3472719 2.603408 -7.80719 0.55427444 -2.393128 5.7880816 4.394771	4-O-beta-D-glucosyl-trans-caffeic acid is a hydroxycinnamic acid that is trans-caffeic acid in which the phenolic hydroxy group at position 4 has been converted into its beta-D-glucoside. It is a beta-D-glucoside, a hydroxycinnamic acid and a monosaccharide derivative. It derives from a trans-caffeic acid. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-caffeate.
449429	-0.8131627 6.5256066 -5.9036717 -3.5387418 3.1542387 -8.813501 -11.317937 5.5798235 -9.3562155 7.18563 8.407106 -13.169213 1.7881181 5.645387 3.9321072 -4.2578893 3.1176484 -0.16800007 -12.603741 4.416912 -5.4127917 -0.21958621 -0.2641381 -7.892889 2.443477 -0.28193334 -3.8940215 8.965401 -6.738863 -8.258089 -2.0438688 -0.5885768 2.6958125 4.926516 -0.16577217 3.9199913 -0.8988538 2.7919207 2.7092528 1.8688163 -4.2935057 4.135887 -1.5990918 -4.270195 -3.5655172 -4.2978163 8.374733 -5.752683 -3.006318 5.447568 7.0486307 1.0409803 2.9177487 3.9400144 -0.5363287 -1.8421268 -5.7224116 -8.464872 -6.5399537 -1.0231212 0.8359453 -4.3700204 0.06731195 1.7442207 0.06597638 4.894954 0.5532245 1.0098453 -2.6459281 4.8755455 2.907092 0.3745503 -5.255074 2.560924 -3.2867546 -2.5467966 -6.388938 6.4303303 6.9306912 9.898704 0.33878726 -5.6913295 -1.6737065 3.4365606 -1.4057382 -2.2616956 2.6812735 -1.2866349 10.217846 -2.6440065 -2.1239097 -6.7590837 -2.1317778 0.866418 1.5872265 -0.331324 0.43175343 -3.8494413 -4.6287436 1.4420278 -2.499374 -2.704448 -6.741683 -2.6784263 6.33339 1.3761889 3.0022259 -4.7899 1.0739146 4.325654 -5.847332 -1.4741912 -7.0171237 -2.2524304 9.323906 -4.338135 6.4413977 1.2347059 1.5342563 7.70461 2.3412414 -2.5837445 -3.7008576 -1.4459485 8.066486 -5.615714 5.453596 9.935843 1.1130962 3.4329247 8.499723 0.99056965 -6.329739 4.792895 4.1635737 0.99696773 -5.1153364 -4.3693557 2.7317028 5.312305 -2.425817 -2.41584 1.0169693 3.931985 12.862564 -6.859801 -2.0281405 4.842167 -10.894576 2.1293867 10.384461 -5.7926865 -10.012544 1.4657751 -3.1271837 0.19110893 4.2364917 2.939396 2.8873339 -8.279488 -2.9528143 -1.632347 -2.7473998 -4.481742 11.393914 -3.2911286 13.559203 5.898244 -4.5376825 -4.4879165 -0.7714388 1.8455421 6.1519747 0.40109947 2.780941 -3.6372406 7.8414783 0.37673905 -8.063438 -4.315976 8.704452 -1.0852051 -7.548222 -4.4511294 5.190972 2.4881449 -9.262248 1.7416401 0.6760598 1.4515265 11.714497 -1.2451915 -1.2995539 -0.6301494 -9.768338 -2.1456232 5.185329 1.7180102 -0.02260733 -1.9473743 -1.7961217 -14.595313 -0.032554165 4.2293553 1.6267531 1.1933916 1.1836121 -0.35601097 8.747654 3.9880395 -4.714498 10.041361 5.061277 -0.3230578 5.97429 4.813613 -3.1003463 4.468996 -0.12410915 -4.8043556 2.2753756 -11.389076 -8.410425 -4.5620995 -10.940521 5.177176 7.3825536 -6.824722 0.555007 -2.5917826 1.8944972 9.613065 0.5016735 -4.3067894 -3.9439998 3.2098155 -0.77057713 -0.14552821 1.0522388 -2.502099 2.055113 -6.074949 -3.9091997 2.0272443 -3.268314 -5.511069 8.961174 -0.73643255 -4.2145815 5.5605726 3.319791 6.2443595 4.6910377 1.3830087 -3.8067153 3.8131685 5.0186205 -4.855772 -0.16336142 -10.569963 0.30463234 -4.0078135 -7.6200128 2.2982006 -5.9069185 -0.84808326 -2.9396844 3.405013 2.4018152 6.039485 -0.4878267 -2.8688896 1.554412 9.124265 10.28474 -5.2985888 3.48596 7.2791066 2.5316691 1.4910743 -8.382536 -10.917847 -3.940862 7.0440636 4.7080264 -3.4130478 6.3211045 -1.8104234 4.7416058 -0.28128362 2.4504938 1.207619 6.699085 -3.2817602 4.3861847 -5.096185 2.9236367 2.0486908 1.6311616 7.8638287	2,5-bis{[4-(N-ethylamidino)]phenyl}furan is a substituted diphenylfuran in which two N-ethylamidino substituents are located at the two para-positions on the phenyl rings. It is a carboxamidine and a substituted diphenylfuran. It derives from a hydride of a 2,5-diphenylfuran.
11267045	-3.916181 1.3968223 -1.2084789 -2.6167142 0.0935881 -8.479944 -5.9989767 2.2938387 0.4271235 1.1322678 9.285663 -10.208834 0.57471156 14.11103 9.296134 -0.15241423 6.552789 0.16936448 -13.557528 6.042573 -3.6485965 -6.6003847 2.0236907 -5.8365374 2.6847756 -0.44023925 -1.8091851 8.555736 -3.7063487 -2.1595316 -0.18736696 -1.6020656 5.2358785 4.9684315 0.37476805 4.488507 0.08242639 2.2315807 2.380033 -2.5644543 -1.3033628 1.2607524 -2.5691588 -8.4892845 4.1588674 -2.6717412 9.434443 -5.1096144 3.5395224 9.334766 6.697482 -1.0307435 3.012283 4.6260176 -1.4702739 3.3901114 -7.9348307 -4.194184 -3.608932 -1.8531781 -4.4430947 -4.26203 -2.6352072 1.6935349 0.2458035 -2.8684046 1.8540771 2.8565683 -1.4532638 5.8002634 5.325546 -2.2554536 -0.6070396 1.4327868 -3.6986248 -5.176532 -8.5798 12.604385 8.834648 8.109429 0.7973432 -5.330923 -0.25461614 0.23530984 1.9806455 -1.0797304 -1.4314537 -3.2133546 11.6620655 -4.58125 -1.8397298 -7.5309486 -0.5739114 -0.9229138 3.2767477 1.2125285 1.9093301 1.0627289 -4.681164 0.412298 -0.049560808 -9.044807 -8.449595 -2.2053137 5.6067333 1.874757 -0.6393605 -5.1821856 2.9074254 -2.0317254 -5.8055634 -1.3313402 -2.2111256 0.15897329 8.4258795 -4.1619105 0.30074298 -2.991923 3.18892 7.943703 5.7526054 0.48110375 -5.242272 -3.5247371 8.649418 -7.0853133 5.3372355 6.120199 -6.7345047 1.7672073 2.1270814 1.6601574 -8.492573 -0.4723957 12.022696 6.9004583 -2.1489158 -3.8548288 4.5043464 9.066566 -4.523048 -3.5856702 -2.6579642 5.8768673 11.231457 -6.915744 -1.4316498 -0.14765766 -6.73254 0.41924164 9.623306 -2.989088 -16.1292 3.2817953 -5.1830034 4.327507 6.922686 1.2997743 -0.6566148 -8.669624 -3.5403419 0.8304324 -1.4209609 -3.5742695 11.883198 -4.351905 11.647536 5.2812967 -2.2087524 -5.2963142 0.1300513 3.271996 6.7478886 -3.1224725 2.1986377 -0.6689588 4.9450808 1.6836512 -4.220019 4.2043495 4.228119 -2.805698 -10.18913 -3.982102 4.373274 -3.2355773 -6.5692368 4.3839684 0.06541386 2.9325202 4.9095488 -1.2902985 1.0168569 1.094117 -8.1928835 -0.5244271 3.8598766 -3.129581 -2.2233608 -2.7857323 2.3980186 -8.228663 2.5595064 3.2678027 -2.2753162 -1.1732543 -1.8307447 -2.1193168 4.5333376 2.565762 -2.5398188 6.7605715 -0.15232235 -0.6222775 4.1493044 1.1395987 -0.97514427 6.3792157 -1.4100453 -4.0507417 2.2377691 -8.900622 -5.588638 -2.386558 -6.1517873 -2.017338 8.39683 -3.922416 1.5331141 -6.6994786 4.597695 10.298699 2.8383934 -2.7769263 -4.925971 -0.07281648 -2.3182325 1.7132595 -0.21121976 -3.4252532 0.9105569 -6.817669 -6.1789618 -0.37988055 2.7788126 -1.998098 4.0797563 -0.8727777 -2.601747 1.6751217 0.9633146 6.7047896 4.707448 1.2572372 -4.0607452 -1.1406453 2.4828384 -6.2538667 1.584432 -7.1984534 0.28105342 -6.394514 -5.7414103 5.5947385 -8.672008 0.19333082 -1.2382596 0.9298787 0.8733216 6.2337756 4.7824116 -4.010967 -0.4750256 12.394956 9.9775 -2.1905713 5.3547034 5.9335594 3.0967011 -1.5112063 -9.753708 -6.924935 -5.9089513 6.7879686 7.6499176 -5.45127 3.7023535 -0.0790741 8.450424 2.1346726 0.29949516 0.7391405 7.2306623 -2.362076 3.0167403 -4.134212 2.188015 -3.6806114 2.6356525 4.1795797	3'-O-methyltricetin is the 3'-O-methyl ether of tricetin. It has a role as an antioxidant and a metabolite. It is a monomethoxyflavone, a tetrahydroxyflavone and a member of 3'-methoxyflavones. It derives from a tricetin. It is a conjugate acid of a 3'-O-methyltricetin(1-).
53356688	-7.35617 16.406937 8.310123 -4.421738 -3.2191193 -43.079445 4.355261 -1.239603 22.803328 10.582399 2.7181756 -10.842992 -18.774618 9.340109 9.090737 -3.9855564 12.320989 -18.696398 -49.372936 25.432274 -13.4406395 -36.35311 -25.641056 -12.566114 -16.20005 5.314851 9.505208 15.3884735 2.423166 -15.710904 6.916539 -8.934269 4.4915543 20.816559 33.968426 3.6758254 -12.15135 23.173067 3.5702412 1.6640263 -22.987082 11.442277 -0.3536324 0.8115336 -8.539692 -0.23123088 -2.3416924 17.35209 -6.6707253 43.963383 18.494621 -6.415775 21.949015 7.201382 30.704775 1.7038786 -5.722765 25.50656 -7.660453 -6.8531327 13.057781 -17.12042 5.478094 16.581055 -15.797537 -0.2769575 14.360658 7.569624 -0.6320733 -14.183721 1.9449717 10.657281 -26.252506 6.7364063 -1.3397144 -12.964324 -35.79474 22.707733 1.3034062 7.058746 -23.29055 -17.341764 -11.918072 8.138275 14.650128 -9.0497875 18.656656 7.2775583 20.788818 -4.556883 -2.0826333 -0.6559614 -1.0879067 11.456268 -4.8474665 -3.9871104 18.884123 4.6169224 -3.9684918 -8.761993 22.762989 -2.8590736 -30.910545 -4.8107033 18.082956 5.92944 -7.9169145 4.3674846 2.638596 14.674698 -16.689693 10.140367 4.5406594 -3.6589215 32.29637 -20.896557 -10.000955 14.165976 22.170822 18.436144 16.825924 8.530985 -24.682785 -8.064636 17.837801 -38.910667 34.70199 21.91569 -25.491678 18.493269 0.8974968 13.749513 -33.170296 37.265423 46.228027 6.00272 7.76691 -6.8336296 41.588337 28.910124 -16.94264 -2.1083577 6.8065805 12.910749 47.044327 -23.44051 -16.333588 36.03855 -25.313261 3.5102844 13.576633 11.033188 -24.357542 10.033423 4.7253437 10.522225 41.109745 23.831291 43.49836 -10.311739 -40.712383 -0.961881 -21.21197 -2.344118 10.776223 -7.069429 59.17035 16.162655 -27.039309 1.5134777 16.213713 24.100914 20.220442 -5.4239793 -8.793629 0.80565834 36.063366 33.599472 -9.516851 -7.060075 -21.250679 2.2750473 -23.199286 5.047005 3.878784 -4.630449 3.6916924 -13.956607 10.814869 0.033189684 17.434315 12.87197 7.6124735 11.119479 3.0862134 16.273378 9.097132 3.7264826 6.500728 4.328836 0.23280722 -1.4297291 12.47263 28.943657 11.795408 -2.8419962 -0.24076918 -0.43301392 0.6786742 16.475584 7.419968 -5.377679 -14.724195 -6.6650963 -7.5707145 18.325914 -7.7542615 -1.8014795 13.271359 -10.188395 -2.8284576 2.2623668 -4.9447017 23.433735 -14.436747 -18.335205 -20.044298 12.212308 4.8544235 14.944567 0.5590567 6.579465 2.7178347 1.2397739 -1.3868192 1.6393516 20.202026 -0.7113398 -32.427036 -16.797964 -3.5652213 -0.22273281 -1.1434457 -6.8383226 18.498774 2.4802227 1.7155957 -13.473416 -8.483294 -2.9038472 11.371498 7.8728595 -12.832859 13.274045 11.398483 14.91618 2.714503 -29.323605 -11.901236 7.7456565 -13.531685 -16.208723 5.1691785 -2.847727 4.2866397 -8.102768 15.508143 13.057265 24.703922 -8.840247 3.711485 2.2802775 0.57796055 4.090817 33.368877 30.013184 -5.9506016 -14.420559 14.1348295 14.161896 -2.161587 -1.8584733 6.844476 2.0587645 22.330938 -19.350655 -13.01305 -5.0151086 26.38501 5.8934007 16.60083 -17.727633 40.49316 -6.7801194 6.6563187 -37.98614 -7.144096 -8.382303 20.385868 11.099466	Beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-Galp is a branched amino pentasaccharide consisting of beta-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-D-galactose in which the galactosyl residue at the non-reducing end has alpha-sialyl and N-acetyl-beta-D-glucosaminyl residues attached via glycosidic linkages at positions 3 and 4 respectively. Corresponds to the Sda + pentasaccharide from Tamm-Horsfall glycoprotein. It is an amino pentasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
135564529	2.574408 20.398222 -6.3115125 0.9995371 5.00303 -23.680607 -16.932013 9.944249 14.951303 8.004213 11.438333 -18.16547 -9.269306 27.01797 7.4553103 -6.3365283 5.3563466 -2.1012454 -34.65895 10.436271 -12.445872 -12.475557 -30.250097 -5.1275573 -14.945765 4.1807055 -6.5828533 9.416202 6.892893 -12.757299 10.065154 -1.8253906 9.587126 13.130327 25.90975 -2.6287274 2.596105 10.610215 5.077068 -14.6867895 -12.562859 0.9107523 -0.02185154 0.21641082 -12.576641 -2.8845227 8.187708 0.72783595 -2.692396 9.905605 17.56402 -9.283403 11.012649 11.748396 11.360704 -3.1642964 -4.0797806 -1.9194456 -11.412858 -5.258902 4.686763 -8.691951 3.9783602 12.020097 -10.663982 -3.5278897 5.666729 10.402903 -0.9005027 -2.2970831 2.703105 -2.4089825 -8.900327 -1.0793395 -0.4411151 4.172044 -13.0699625 11.729531 8.475106 5.3514733 -7.226427 -12.245571 7.057297 12.623494 -6.7886558 -2.2920759 14.353225 0.78115547 7.8603206 -12.118527 -2.0247152 -6.5733266 3.505317 -5.42564 -12.34786 -3.4680784 6.7098293 -5.5012336 -1.7493632 -4.206469 5.852965 0.72096634 -21.153234 0.08762391 17.235878 2.8548386 9.93807 4.737122 1.6418171 7.9458823 -8.875898 0.83810925 1.4978919 -7.5619445 25.878464 -9.298592 -3.0788753 1.8483036 26.21842 15.232853 15.280602 -0.40155774 -26.024994 -4.2246118 16.744743 -17.785109 28.545006 7.928629 -7.9661365 13.516146 -1.9314348 7.638926 -18.544025 14.469409 34.627842 3.771353 12.7961 -1.8761308 19.79972 21.19479 10.629104 -9.270362 14.374535 15.526746 16.572088 1.2734423 -7.0159955 25.205242 -25.121836 -4.7346067 14.054447 2.2417574 -24.542973 -1.0648818 -0.4009276 0.19064401 21.471863 11.166138 10.5540905 -10.63814 -9.542523 -3.7182155 -20.225483 -4.7841477 7.560073 -15.261828 34.42662 9.800898 -9.294628 -7.1414843 1.7117989 -4.427679 16.430798 -13.308319 2.9548323 -1.6196512 8.602314 -0.4070796 7.18777 11.311768 -9.566309 -0.30338973 -3.7709947 -6.742945 12.171527 -4.9799795 1.4244487 -8.436317 6.2226896 -10.730094 20.578054 -3.9982932 -6.307755 2.272559 -9.962449 6.675245 -4.0532026 -9.475472 3.810346 -2.505468 6.6521487 -4.8926687 6.2544155 17.788733 9.7511635 2.1359715 6.349471 -13.574869 11.04168 6.954946 6.05828 5.0759215 -1.4414067 8.311914 -0.58561176 15.115332 8.481178 9.877672 -0.70589215 -9.267046 0.7456207 -31.78408 -8.667392 2.9913204 -7.2780013 -13.192859 -5.0393233 -14.907649 4.7505517 -7.3086762 -3.9644732 4.5264297 2.9513643 9.019973 -0.7874343 0.86916924 10.431791 3.3524742 -3.725127 -4.7338595 4.6344156 -20.710531 -17.576494 0.47128433 7.1520953 -3.0121963 9.69673 -7.1418133 -7.4487715 -9.193894 18.35201 8.129709 8.288502 9.872354 5.258784 13.439856 3.3957758 -23.228539 -11.404256 -7.201017 -9.304832 -4.784866 -3.5775158 7.580389 -5.9776077 -7.0738907 2.1418176 3.6499047 7.3191214 4.046427 2.020794 5.0392017 7.68297 1.9808755 26.26551 3.2641401 12.580494 -1.4558942 -5.696566 5.9859767 0.7957984 -10.491688 -0.14229952 4.273039 7.6089892 -15.077563 -14.689532 -12.52519 6.1805434 -5.3305783 5.2745323 -2.8653114 20.031645 -8.433231 3.7941682 -15.029541 -0.536854 -4.301257 1.278113 1.052872	2'-3'-cGAMP is a cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 3',5'- and 2',5'-linkages respectively. It is a cyclic purine dinucleotide, a guanyl ribonucleotide and an adenyl ribonucleotide. It derives from a Gp[2'-5']Ap[3']. It is a conjugate acid of a 2'-3'-cGAMP(2-).
440575	0.8089401 1.4270215 -0.7606572 -0.035717897 -1.9585307 -2.9485855 -0.317776 -0.45080048 0.44160545 0.7951228 -0.492859 -0.81796753 -1.1452849 0.71680856 -0.53528595 1.6078469 2.384054 0.04872513 -2.728204 2.9508462 -2.490704 -2.1424048 -1.2263055 -2.5243478 -1.5125344 0.8828176 0.30114084 2.3070862 -0.7538764 0.382963 0.064226836 0.80528414 1.7698126 2.8761742 2.9177406 0.7780858 -1.2224236 0.672556 0.030162722 1.149407 -2.5889616 1.5275635 0.9761405 0.28453797 -0.19572541 -0.039239973 0.2989802 0.56139594 -0.6883955 2.1549528 0.9896693 -0.59065956 0.9889824 0.93032277 1.0056345 1.4308481 0.20042908 1.8129314 -1.2036654 -0.45100707 0.8944706 -1.0869757 0.4694103 2.7243547 -1.9196471 -0.4950253 0.47199124 2.0202487 0.61867684 -1.614238 0.09818006 3.1598206 -2.434483 -1.5612342 1.0466598 -3.07904 -2.263899 2.805848 1.8875846 1.5691466 -1.3952127 -2.8871799 -0.49753112 2.2249117 2.5771968 -2.2582955 0.64722097 0.106399626 2.846109 -1.2595308 0.24287651 -0.5468324 -0.95949507 1.9594815 -1.2629038 1.2827736 -0.4318283 -0.65109813 -0.94902396 -1.3216994 1.7006105 -2.3571525 -3.0693321 -1.1640291 3.2147942 0.19324343 -2.225248 -0.8837234 -1.3442259 2.4223692 -1.0440218 -0.6297317 0.417184 0.014099956 2.8727977 -3.5662463 0.007250622 1.6408169 1.9909494 1.6910529 0.30003947 0.15929052 -2.9406345 -1.8150502 2.565478 -3.4341917 4.2824326 1.8809651 -2.0124323 2.2111526 1.0451694 0.73032415 -4.5217614 2.7682872 5.278059 0.8704088 2.0674703 0.5688844 3.8135285 3.0105467 -1.4189111 -1.0636153 0.6938666 2.5545216 2.8465228 -1.8254354 -2.0889041 3.660131 -1.5204855 1.5212698 0.13042617 0.8487811 -2.351356 -0.28947264 0.4925633 -0.057706967 4.897868 1.2766649 3.187772 -2.3501976 -4.443483 -0.1324145 -3.0736847 -0.22618386 -1.323131 -2.3259752 5.7140646 1.9009643 -1.8091594 -1.0762402 -0.4465794 1.4288987 2.101522 -0.43402416 -0.15629497 -0.20606634 1.7442108 3.7398725 -0.909178 1.0713912 -0.010966675 -0.060112044 -3.2442493 0.48600072 2.3175097 -1.2822231 0.33518758 -1.2913457 0.7596468 0.22715831 3.6396668 2.2282333 2.2875488 -1.11429 -1.2998405 1.7660168 2.2757432 0.41744223 0.14842527 0.2331297 0.25920257 -0.34155342 2.0617192 2.7694585 0.34437892 1.2587956 0.93393815 0.3628599 -0.38241827 2.4817102 1.5930609 0.5640624 -0.4703565 -0.41165727 3.0003853 1.4822783 -0.6580564 -2.5298412 -0.24052949 -0.3319352 1.4745365 -1.0694213 -1.6414969 0.9763639 -1.4923888 -2.4311218 -1.270875 0.6448693 -0.8399281 0.3282103 -0.35109127 0.13869876 0.4116726 0.25061768 -0.13414091 0.91643673 1.6411221 0.8693362 -0.9786685 -1.3045579 -0.45754063 -1.9609252 -1.9395361 1.4096711 -0.42592734 -1.1440729 0.7681675 1.0799401 -1.1834396 -0.62082237 2.912108 0.88640326 -1.5663207 1.3897113 -0.061404407 2.1743152 2.573118 -3.9388902 0.1994727 0.012036547 -3.1919742 -0.93636274 -1.3420563 0.3886974 -2.7031279 -1.1558764 1.3975618 -0.32996058 2.882928 0.37385452 -0.4719103 0.72147787 -0.056543678 1.011588 2.5035453 0.1643263 -1.1305404 -1.9908544 -1.336704 -0.61235726 -2.173465 -1.2164896 0.21338743 -0.27057052 0.5614688 -3.509486 -1.7140466 -0.43725586 2.713737 0.029409505 1.7952054 -3.5711799 4.496893 -0.7548818 -0.77459276 -4.2704134 0.48600504 -2.0643456 1.9952798 1.8309052	Trans-3-hydroxy-L-proline is the (3S)-trans-diastereomer of 3-hydroxy-L-proline. It has a role as a metabolite. It is a tautomer of a trans-3-hydroxy-L-proline zwitterion.
25201239	0.7602451 1.594695 1.8634526 -2.710353 -0.81585217 -3.1581025 -0.32696202 2.824891 -1.4868498 2.4950464 2.506306 -2.3456678 0.40750775 -2.7908332 -1.3662999 -2.8741663 -1.3651894 1.2794007 -2.1724067 0.12072885 -3.10068 -3.1227374 -2.4892042 -4.0604353 -0.8969648 2.8020191 1.614309 2.3943062 -2.1233885 -2.6313841 -1.6125989 -3.9173641 0.18108068 1.8656898 1.7293302 1.8133436 -0.92346793 3.9333577 0.717204 4.578521 -1.843447 -2.8639817 0.06859717 -0.304696 -3.3465452 1.3592793 0.17184728 1.2297373 -2.2915826 1.7780515 4.488124 0.29188237 2.680924 2.6717067 2.6269338 -1.3436356 1.1558727 -1.1814669 -0.37989026 -0.08242354 0.8187479 -2.160859 0.43876025 1.7270776 -0.43150026 1.323426 0.88924515 -0.36376947 2.0029604 -0.46833962 1.209513 1.919815 -2.8259888 -0.07193877 -1.7229866 -1.2040968 -2.266976 -0.07529701 -0.065199286 1.5872614 -2.8086321 -3.3990057 -0.34320337 1.4570283 1.3644332 -1.2352461 1.1065934 2.7890844 1.432732 0.67074704 0.46149725 2.5574179 0.7557239 1.2964361 -1.9914727 0.01046095 1.5379252 -0.74256754 -0.7510365 -0.16285601 1.7330098 0.7347771 -2.0977862 -1.954787 -2.3336148 -0.23942192 -0.0072354823 -1.6172408 1.6162455 2.7102742 -1.1328952 -0.24372321 -2.7379885 1.1177775 2.2101626 0.41363972 1.3030072 0.091308504 1.8917891 1.8554996 3.3356292 -0.6248951 -2.9238565 -1.3631666 0.14380427 -3.7808578 3.376457 3.566916 0.8484849 1.3902335 3.4557943 -0.8146292 -2.1339688 1.4413649 1.7973579 0.47095662 1.5113584 0.17724593 6.0271006 0.077176124 -0.80149573 0.022361554 0.38141668 3.7249243 4.185818 -4.6496687 -0.057178587 3.6122203 -1.2153454 1.1294581 0.84898716 1.116757 -3.3532736 -1.3828114 0.1740365 1.420791 4.413936 2.431864 4.1615105 0.10871674 -4.981583 1.5363717 -1.2432042 -2.9014375 2.0249462 -3.0935206 2.7453861 2.733106 -3.6161897 2.8023605 1.1750767 2.612364 0.347296 -0.2639439 0.4550193 -1.0048298 4.28673 2.7821953 -1.802891 -5.1546307 2.627711 0.13300125 -2.13312 0.5097906 1.2603284 -0.018849626 -2.4787467 1.0636588 1.7484217 2.5413003 2.8667102 5.4528885 -0.22649297 -0.17668104 -3.5491972 1.1276739 0.72520113 2.3823733 1.552574 -0.0012906492 -4.9023995 -0.82110286 1.4466112 2.894652 -0.66905904 -2.2511106 1.6378552 1.1304166 1.5995661 2.2910979 -0.9085529 0.11267908 1.1688248 -2.1288812 1.4271373 -1.1917868 -3.6049116 -1.5471066 3.3086429 -0.33095387 0.30943614 2.9657483 -2.544248 2.127576 -5.359901 0.17269525 -0.6034781 0.7681721 -2.87342 1.8004146 -0.34918436 1.6589239 -2.7127073 -1.4357957 1.3919054 -0.09761542 3.8535674 -0.99890625 -0.54390585 1.0508896 1.8131611 0.22851127 -0.24208121 -1.1064264 1.3462114 -2.1259303 -0.5393337 1.0812196 -2.1973782 1.9110147 3.0776982 0.74086285 -0.7649692 1.3363642 -0.09059151 -0.41898784 2.2642434 -3.782982 0.20290962 -1.7899431 1.2825327 -2.927958 0.31047812 -1.7870895 0.718032 0.58233625 0.3447818 -0.548476 3.132167 -1.3841627 -2.181723 1.3669702 2.5378468 2.283816 1.8955712 0.630236 0.18157716 -1.7272911 -1.122152 -0.80649084 -1.3003597 -0.067148685 -1.561456 -2.0427048 2.9244556 -0.23933023 0.26501632 0.32555625 1.7480087 0.9511958 5.12351 0.5401191 1.6255832 -1.086412 0.71726227 -2.9960823 0.8368055 -0.49899322 3.2608945 1.514841	6-amino-2-oxohexanoic acid zwitterion is zwitterionic form of 6-amino-2-oxohexanoic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a 6-amino-2-oxohexanoic acid.
70679069	2.461886 10.607382 4.6420174 -13.019984 2.3954258 -17.148651 -4.2734427 7.6395535 -4.0915146 6.1915054 8.687873 -15.417493 -2.601817 -0.58837056 -0.08392002 -6.8209624 -0.45395923 3.799364 -25.231499 4.2197604 -12.20689 -12.541576 -5.2753506 -21.90846 -9.218784 12.753947 3.248893 15.7024765 -8.39057 -10.914889 3.6813366 -8.706436 -1.2861706 13.378571 19.476454 10.098965 -9.580215 23.279814 -4.194984 10.947158 -7.425336 -13.725268 -2.2201705 -2.5607035 -17.233358 -0.51671475 -3.8652904 8.236628 -1.5353298 19.818624 13.804664 5.34407 13.205513 7.9544616 13.6217165 -10.21114 1.8399632 3.231964 -0.17959327 -7.2534323 -1.8758978 -20.674381 4.3626294 21.447245 5.9114347 0.8065727 2.3920205 0.35412532 3.3869567 -7.9076586 0.040703297 1.3442216 -11.850893 9.669688 -4.1011457 -1.4519916 -9.655581 13.799445 1.4183743 5.067028 -14.545338 -4.696226 -1.0412651 13.004833 5.768698 -2.731993 8.91706 5.343548 22.802595 -10.988015 2.9099774 7.9850426 7.9698725 -1.6270369 0.81457317 -1.7457904 4.1878095 3.0112445 5.776551 10.968131 12.07826 6.801847 -12.885019 -1.6116455 -7.358885 8.7445345 0.20310509 4.965944 5.8064356 15.054324 -11.38726 8.239081 -11.510683 -4.230758 7.920463 -6.0974483 -6.202947 9.318178 13.289159 18.94478 21.831068 8.057387 -14.6509 -0.5317165 8.798229 -31.318052 18.171053 21.473595 -4.8751945 12.357937 18.57191 -8.702139 -10.840053 12.120111 18.870193 -4.081668 8.017431 2.6119387 27.305824 3.7298212 -13.684191 1.6245656 3.707791 10.194288 25.890985 -27.244417 -11.378794 22.429874 -18.855978 1.8351178 8.355607 -0.32581758 -15.129267 7.8424244 -8.022591 6.4659414 14.403305 19.916134 30.02971 -3.918843 -21.938389 4.8763547 -10.983117 -13.278533 14.169574 1.42147 21.026556 16.193378 -10.287127 10.349595 7.4508395 19.67795 0.26855794 -0.62127763 -6.0237904 -1.8542242 26.358599 14.330983 -21.921753 -23.001406 -2.0772476 3.5293763 -12.055993 3.3931882 12.469942 6.4244943 -1.5903876 -2.5131874 9.526117 15.037962 7.687043 22.020523 -3.9114838 -0.58300287 0.30479944 5.183251 2.5074713 11.526107 9.687023 2.7255177 -8.099072 -1.1818382 7.5805354 10.954078 4.9326134 -12.455173 0.06319191 -0.013752334 1.3670167 3.2693038 -4.050585 -3.1404104 3.5443625 -15.704958 -2.7148862 3.2377172 -10.901968 -2.101268 14.902084 -8.670041 -6.1547456 8.163181 -7.3549457 10.385043 -29.090004 -0.2552241 -12.485823 1.9441948 -9.085028 14.858034 0.5915753 3.860616 -7.8802786 -6.5300326 2.1592932 -0.98179847 20.91423 0.59148705 -12.971017 -2.04107 -4.168848 -5.562288 5.4499974 -5.6514554 10.754889 7.8094096 2.0893285 -7.6714864 -7.648095 11.5871935 11.047831 0.71463066 -3.6852934 7.217553 5.535934 -2.6163456 10.347481 -15.910771 -13.676728 -3.9001305 0.6044911 -10.956231 -0.7991557 -5.850645 9.655312 -1.2336159 6.2787876 -6.7055683 15.879942 -6.5633674 -7.6001263 -6.4160676 0.2993153 3.8224509 9.196412 23.791334 -5.133696 -6.826373 14.022862 -3.9968593 -8.461819 -1.0094806 -3.745859 -1.4119945 19.639536 3.6005018 -2.1393316 -2.2533584 15.958422 11.06549 14.9736805 2.1636674 17.621632 -3.3308508 5.9565773 -17.086637 6.1279507 -1.5414168 9.448811 8.558352	N-octadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
5375200	2.2400715 4.816573 -2.1008332 -3.3218532 -5.6321387 -3.6725745 -4.2095847 0.03423758 -1.6992562 5.675494 10.324326 -5.6360273 3.0975552 7.190919 3.5623832 -3.0750446 7.895956 -1.263222 -9.5990715 2.604523 0.018068537 -8.469772 -3.1914423 -2.088349 -4.832476 -0.15525326 1.6489104 10.472845 -2.0509765 -6.8862395 -1.5304867 -0.7162552 -0.36968905 4.853619 6.4810553 4.5891767 0.014228918 3.4580526 -0.27483654 1.5689456 -0.72246903 2.242872 4.627128 -5.563627 -1.4082361 1.3688554 0.3775121 -2.5722208 -1.4470412 0.2843701 6.048613 -2.6590633 0.97291183 3.0779357 0.5023931 4.8078947 -1.998214 2.4119487 -0.56223965 -1.9767784 4.609664 -1.7593504 -2.6131504 6.8098536 -3.7637582 0.09011561 3.279222 5.281417 0.820608 -3.5331004 1.7835102 1.2919663 -7.7920837 -0.8151916 0.7516599 -1.832558 -3.4502163 6.161617 4.6933002 5.0189505 -2.1178584 -1.8348787 -0.9990555 6.9413342 0.69239235 -3.5951927 -2.7769144 -3.4468386 6.9258914 -3.2705958 0.25487694 -0.19245616 1.3877313 1.9018235 -2.8657176 3.7972403 1.5401871 0.819901 -4.3864245 -0.42331326 2.0334854 -7.6784186 -5.249159 -1.4960413 1.8768178 2.5466192 -1.8211435 -4.8049088 -0.1049937 3.9146705 -4.5509562 2.1290765 -3.8897088 -4.982582 3.7538674 -2.219682 -2.3201354 1.0397 2.0191457 6.4094887 2.251175 0.12965775 1.5052445 -0.8414444 4.7303405 -7.8641214 5.903421 3.058394 -1.9812617 4.954711 0.7932817 -0.33492005 -6.867661 0.13695198 6.133575 2.3159094 1.1072717 0.7328972 9.027211 7.406398 -1.0255061 0.16887422 -2.470275 2.6747808 2.5027492 -9.619952 -6.3564157 2.5600677 -1.8080139 -3.0744376 -3.6305082 -2.0256975 -7.593239 2.7405765 3.1239998 -1.6382457 1.0476048 3.4593613 4.3162193 -4.782995 -2.9810781 3.955535 -0.8900886 -2.8488405 -0.81869483 0.50657594 5.432602 5.2614193 -5.666613 -2.3193328 0.3665254 6.527591 0.33439642 1.6098123 -2.2111738 -1.9545248 3.6210313 3.7188935 -1.6354005 0.89155334 -0.37042573 -0.62829983 -9.143213 -1.192326 1.4186771 0.42453688 -9.754342 4.0273027 -0.999275 -0.035791896 5.7446923 4.454566 3.3896093 -3.9062166 3.4940214 1.1207311 8.45201 -2.817329 1.8541582 1.4112363 0.42846826 0.3937509 0.7897564 4.33647 -0.5804999 0.50759 4.651777 -2.9736757 4.921673 1.2979904 -0.4348222 3.7332664 1.762153 -4.3103747 5.6809072 -2.2047698 -0.5540173 -1.5226326 1.1956319 2.1508286 1.9964112 0.6009013 -4.0825396 0.59599274 -2.8598313 0.07742721 1.4904944 1.5605266 1.3120387 1.1891167 1.3893628 4.083375 0.47604185 -4.858866 0.75190246 -0.5171894 -1.1523004 -3.1448777 -3.790664 -7.349812 -2.2565799 1.4309498 -3.607632 0.8225144 -3.397128 -2.1388335 -0.68800527 2.3363965 -3.57714 -0.92626214 2.555999 0.8563348 -1.782544 0.8170882 -0.79380804 -0.14875928 4.2453985 1.002783 1.7460276 -2.6439831 -2.856593 -3.5821264 -4.9242477 0.9950957 -3.635913 0.85751295 5.052489 0.41973123 1.5481849 -3.182268 0.18097468 -1.2309641 0.14817718 7.1168113 -0.2773117 0.59819585 -0.37476796 5.5626726 0.19046956 -3.019409 -9.526613 2.3199835 -1.0851011 1.9646306 0.34478456 -0.612878 -3.5201795 2.330648 4.2596407 3.7815282 3.6266332 -0.114069454 5.099592 1.9340963 -2.758136 -5.2101073 2.3868046 0.40831923 2.5370677 3.9385335	2-trans-abscisic acid is an abscisic acid in which the two acyclic double bonds both have trans-geometry. It is a conjugate acid of a 2-trans-abscisate.
86583337	-2.274898 7.226451 -4.007425 -4.237746 2.1271875 -15.000501 -6.6270757 6.052371 -2.999278 9.414594 4.4558926 -10.037632 -2.4478757 0.87996745 2.167367 -5.40208 1.6852509 -1.8377705 -15.452651 7.3655033 -7.922015 -8.663427 -7.0390344 -7.5569572 -1.5409464 4.2111225 1.6993804 6.4670625 -1.7235988 -11.66028 0.6925553 -2.2277303 0.47519395 10.430482 8.403538 4.376371 -2.0117493 7.76018 2.7558084 2.0233102 -3.7219539 3.9345422 0.1430507 -1.4839289 -8.513975 -1.1782035 1.1218884 0.7171155 -2.790898 9.06554 7.8830113 -0.7538184 5.894516 3.628872 5.9471383 -1.2354621 0.22508495 -2.2961593 -3.572622 -4.7994013 3.1117623 -3.290886 6.3504505 3.7351108 -8.789546 3.8546429 3.8499727 4.3542657 -0.30169275 0.6420236 2.1481395 5.5296407 -13.188266 1.0360951 -5.4341307 -2.6096206 -6.90217 4.2114544 4.664707 8.133442 -8.181233 -7.5242248 -3.4018407 6.752137 5.490404 -4.5871086 4.382552 5.455796 6.8762364 -2.0282092 -1.3950506 -0.27866352 -0.48738414 6.2550464 -3.2071812 0.1499703 0.6461071 -2.8737538 -2.0315888 -1.5707886 1.4842917 -0.8423735 -8.542712 -1.955923 3.9142344 -1.5831797 0.5012659 -2.9219213 -2.090168 8.830125 -8.516953 -2.9866529 -8.642163 -1.7474377 9.746519 -5.1061807 4.527393 7.460694 3.6217217 9.141872 6.649421 -3.0431068 -6.871249 -1.7690582 7.3340497 -9.984884 17.421188 11.236901 -2.8185654 9.120079 10.814835 3.195134 -12.146983 12.74889 12.844233 -0.9026644 -0.46080998 0.9240296 14.461731 5.943021 -1.3583764 -4.278515 1.976546 6.385774 14.124499 -9.211603 -2.924411 11.32648 -10.443251 1.5205858 7.1788096 -3.0438817 -10.357019 1.8994612 -1.8271947 -0.08746883 12.377338 4.6831446 10.523284 -7.9655294 -10.985562 -3.5533764 -10.019876 -6.105504 4.3733606 -8.040632 19.116064 9.187453 -8.51115 0.41603982 1.3042864 2.4727569 8.493175 1.2113698 2.284363 -4.554799 11.586963 7.249435 -7.095798 -4.940953 4.4411745 -1.2168155 -6.415207 0.14923075 7.3946834 -0.2700407 -6.240438 0.8438085 2.6966982 1.1642154 14.329583 3.0203962 0.29066554 0.305401 -4.525839 1.4226553 4.1429234 1.2433983 1.4094064 0.7231518 -2.295392 -8.667057 2.475945 7.951861 1.5785277 -0.3476932 6.311013 -1.2364899 5.2650523 4.672327 -0.17176107 5.5025344 3.9028292 2.3092155 4.4968634 6.2920327 -5.105208 2.4890442 1.0124106 -3.4653955 -0.08967735 -7.760404 -7.267172 2.8930218 -10.491452 -1.6423904 -3.6515474 -0.3583023 -3.11888 1.5690879 1.4397328 6.0736365 -5.7523184 -1.5626143 0.25175643 4.4962316 5.859074 -1.0064634 -3.2427409 -3.2747943 3.3613985 -2.2727284 -4.601961 -1.2110792 -0.47784212 -3.9192495 2.9482746 -2.914946 -6.673977 -0.28731865 10.521515 3.9501295 1.7903432 5.9050536 0.2467233 5.0917406 6.428259 -9.608567 -0.33600932 -3.2143707 -0.94657844 -5.057028 -2.9986076 1.4266998 0.018725842 -0.16317436 3.2098734 4.14506 5.857867 1.3120086 -3.0768929 1.5715845 4.8849044 3.664451 11.909663 0.44331536 0.58535904 -2.5401947 -0.5167228 0.40973043 -4.3044 -2.7175775 2.2886655 1.72395 5.7574944 -4.301145 1.2067292 -1.6787534 3.5420868 -0.79634607 7.5406394 -5.740617 10.164398 -5.6685653 -0.87628365 -14.401845 2.3903186 1.4487977 4.944577 4.456957	Acetylblasticidin S is a member of the class of blasticidins that is blasticidin S in which the side-chain amino group is acetylated. It is a blasticidin, an acetamide, a member of guanidines and an oxacycle. It derives from a blasticidin S.
91847317	-3.7739947 8.270003 2.6389964 -3.3150785 -4.2605047 -18.873638 1.6970742 -0.59109455 8.482609 4.6874933 2.634252 -5.0518055 -6.667712 1.6027193 2.2167742 0.40854928 5.610621 -7.586348 -21.081202 11.107025 -6.143218 -19.395668 -11.679631 -6.271756 -5.852007 3.1996284 6.1882973 7.661946 1.0658444 -9.071859 3.6886275 -6.3480763 1.2912481 10.028387 13.418805 4.0227785 -5.188809 10.455816 0.8869575 1.8467952 -9.992651 7.072265 2.4636478 -0.5776706 -5.2776895 -0.11203997 -0.69592386 7.527595 -5.6817584 17.947773 9.955872 -1.9863892 9.299608 4.919545 12.559861 1.9125779 -0.7314091 13.444081 -2.4424834 -3.3250606 8.33044 -8.2171755 4.4964743 9.743727 -8.409432 0.14813927 8.898861 3.1352413 0.1103103 -5.607567 1.8156753 4.9399996 -14.098599 1.5428436 -0.63667953 -4.2428937 -14.658029 8.99886 2.3504224 4.0622396 -12.1492405 -9.118444 -5.0932055 4.7163334 7.1550946 -6.5670223 7.70608 3.3970404 10.831461 -0.6753051 -1.1595441 -0.8215323 0.038936123 7.599908 -2.4563112 3.2912579 9.269038 0.8814229 -3.825647 -4.530041 10.673276 -2.06754 -14.211066 -4.263587 7.164036 0.33160383 -6.138766 2.7151196 0.7867737 8.144349 -7.867648 1.8445582 -0.51611006 -0.7918258 14.149818 -9.005846 -4.1746073 7.697324 9.67136 7.958197 5.1736984 3.3493626 -10.514541 -4.142594 8.961287 -14.759843 14.805358 12.553566 -10.6953535 9.0102 0.8285601 8.910562 -17.865593 15.609661 20.927557 0.089025185 1.7106287 -2.3741682 22.504793 12.053723 -5.158924 -1.8412709 1.5346334 7.062628 19.532972 -13.718891 -6.935633 15.613531 -9.334575 0.5312463 2.9732993 5.4717636 -13.277767 5.325956 4.7609053 3.6863036 18.326931 10.644312 18.677225 -5.647241 -18.028534 -1.6042988 -10.263799 -1.9845761 3.1337717 -3.8346927 24.553549 6.94638 -12.898003 1.3937132 6.7261424 10.5330515 10.110108 -1.980917 -4.2757697 0.9674455 19.780693 17.64231 -5.274064 -3.5487835 -7.985303 -1.2251524 -11.882724 4.563229 2.8406577 -0.033400647 -0.19082287 -4.163633 5.55995 0.96456695 9.919777 6.534133 4.9364867 2.2350073 2.5632014 7.144978 6.808166 2.8916388 3.690819 0.7353037 -1.7291911 0.40276986 5.7065954 11.479794 4.9045033 -1.355154 2.5319471 -1.5527225 1.7867641 6.076437 5.8352003 -1.639337 -5.098921 -0.90562254 -1.1375751 8.054832 -5.1351495 -2.0779316 7.4390464 -2.7503164 0.43742585 3.1689978 -4.4895983 11.537441 -9.088658 -6.495024 -8.263355 7.5353923 -0.7948587 7.7594557 0.71496785 3.0931218 -0.43880832 -0.3514478 1.1870745 -0.3768366 7.0203247 0.71397424 -14.425464 -9.506597 -0.35101876 0.6774547 -1.731019 -3.0382648 8.542441 -0.67163134 -0.24775554 -4.9107246 -5.1410193 -0.86034346 7.1166406 4.165353 -4.7436604 7.3068542 3.4036849 5.5662 2.7217813 -11.019476 -4.198708 3.144957 -4.932027 -7.1348057 1.5825522 -0.8803656 1.4779112 -2.2338884 7.127428 5.1525593 11.568062 -5.516432 1.9711761 1.7224728 -0.7237204 2.5514996 13.844653 13.014322 -3.768612 -6.1393223 5.216885 6.0699534 -2.706838 1.2693919 4.1002855 1.6130095 9.724378 -8.108214 -5.923272 -0.8627827 11.19006 2.1221123 9.96287 -11.057516 19.46335 -5.047863 0.6797661 -19.383545 -3.8218765 -3.869976 9.625343 6.65668	Alpha-Neup5Ac-(2->6)-D-Glcp is an amino disaccharide consisting of N-acetylneuraminic acid and D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a member of neuraminic acids, an amino disaccharide and a member of acetamides.
53356663	4.251632 12.72033 -9.848012 -11.083072 -7.429823 -7.5497503 -13.42121 6.555861 -2.5245104 7.603283 13.713971 -22.293468 3.7391462 26.330732 7.933589 -12.167624 16.159533 -0.20083576 -22.045519 5.441627 -4.4252315 -12.011188 0.5338212 -13.4117985 -7.602415 4.905898 -1.1309899 17.728119 -9.026617 -11.666962 -6.7381134 2.874934 7.8704863 15.187336 5.763931 9.319287 -0.23305127 12.584649 2.531442 3.860787 -2.7425761 -0.32696864 -1.1205564 -17.171684 -6.500961 -1.7516066 7.6124663 -9.520089 -1.2140908 6.541612 9.396684 -2.2554955 7.147636 16.606756 5.0432706 11.465757 -4.113409 -4.693189 -3.8581514 -1.930162 7.8138967 -7.9349465 -6.576548 10.598225 -8.65029 -4.2184887 4.646526 12.7061615 0.55091715 1.9496009 8.863601 2.185166 -16.507904 -4.0009565 -3.9346986 -5.2278366 -7.513137 12.444066 17.353436 15.116454 2.6604168 -11.720684 0.116819985 7.8871694 2.7691658 -0.7033733 -6.878562 3.4385636 9.368075 -10.733365 -10.042421 -4.6973495 5.2599382 -2.8482296 -0.38915634 5.854079 4.3664117 0.5408999 -9.247877 4.216899 2.9934716 -22.309423 -15.488111 -7.2561746 -1.2740299 3.8791907 3.608681 -7.2364774 2.7341113 5.1888747 -6.409815 4.043901 -14.11721 -10.808957 7.134289 -5.8305893 4.638814 -1.2379184 4.4402494 18.494625 13.60491 -7.5751576 -8.339951 -5.871135 10.154756 -14.097567 18.55388 5.9024115 -7.9319987 8.285478 8.134132 -8.607628 -14.616143 -3.2554488 22.91613 9.525439 1.2105682 1.1896584 20.556114 13.327189 -11.4316225 -3.7827232 -6.604543 10.18767 11.288575 -19.524078 -10.452689 4.80755 -14.678834 3.5479147 5.7387576 -7.1201925 -30.480555 2.7039044 -5.796855 -0.026032 11.181871 11.992952 10.513343 -13.89484 -6.233378 6.3653865 -3.6739373 -9.438272 7.5687323 -5.509386 14.098657 10.037913 -0.3369318 -0.71163404 -0.9225044 3.3338454 9.0266 -1.4591916 2.2322702 -5.324279 14.00945 5.961027 -2.6556149 4.4945188 10.338091 -6.366948 -14.409305 -8.61383 13.88576 -3.205324 -22.532894 12.12573 5.0595703 3.9659002 24.078915 8.663823 0.6341636 -5.967333 -2.9732945 0.6177127 8.803014 -7.7482667 3.9655519 -5.6649837 -5.4174495 -7.0530915 3.6316156 9.159311 -9.999452 -1.3896523 1.8564721 -8.05727 13.351159 4.56306 -2.43444 21.714582 9.972769 -0.19056338 18.335835 -0.17782116 -2.1861145 2.064952 3.5563474 1.4377651 3.8582237 -11.732938 -16.160479 3.7707486 -16.92968 -1.8777757 11.786122 -9.277348 5.908795 -8.573468 5.7449594 14.148449 2.1082647 -20.243128 2.3372626 4.1207137 9.91605 -0.38971743 1.8587571 -4.5817385 4.4776244 -5.5406394 -11.739309 1.9056933 -3.8365476 -8.890201 6.7821703 5.217425 -4.4762626 -2.3139234 10.650971 9.084703 -0.35486415 3.1870935 -5.580443 2.499734 17.39151 -5.3369513 2.449969 -19.786068 1.1220921 -15.134556 -11.307405 9.686402 -10.999176 8.851741 4.469232 -1.107178 -1.617206 -1.7219561 -2.943052 5.995187 14.633611 18.586119 10.284298 -3.4116385 2.4798589 10.553956 -3.8382094 -8.846158 -17.93185 -2.8960009 -3.2903032 3.6531303 5.6748624 -3.9046245 2.0864007 -0.6014865 11.804447 -6.1757765 8.813243 -1.0997555 14.3692465 -4.769515 0.84231484 -11.74177 6.5162187 6.716249 7.742323 9.043323	Ferroheme d1 is a ferroheme having four carboxy groups and oxo groups on two of the pyrrole rings. It is a ferroheme, a metallochlorin, a diketone and a tetracarboxylic acid. It is a conjugate acid of a ferroheme d1(4-).
126456478	5.8344865 14.107582 3.2517412 -8.614248 -5.1693525 -17.635744 -5.5384326 4.9834247 -3.468167 8.21064 8.844456 -8.235758 0.23093879 4.234236 2.3696449 -7.3978863 6.6847234 2.1426134 -21.774168 8.727104 -7.7812696 -12.186403 -6.728657 -12.446767 -10.833272 7.0316076 8.474358 14.004757 -5.535575 -9.303592 -2.1684783 -6.3077474 -1.8777859 10.192421 20.384186 7.421485 -0.72940004 9.857912 0.39535314 7.726197 -4.084089 -3.9995832 -0.15702038 0.9951892 -9.871267 4.4406357 -1.6028032 3.7757964 -5.330362 9.589266 11.989859 4.152864 8.836541 6.243793 8.085796 -2.990421 -3.0382986 3.74586 0.13722962 -4.370176 2.7847733 -10.658878 -0.98441434 9.79331 -1.2619302 1.6923529 5.549143 1.3440841 5.345414 -11.338585 7.5692587 4.068825 -11.335551 1.7407929 -4.4713826 -1.2315525 -14.152879 10.5431 2.3798327 6.459114 -9.110116 -5.4016294 -0.46360615 9.822457 3.7456737 -4.2333264 -0.346392 2.5754519 11.050157 -5.4984264 2.3407454 2.2148364 5.0697336 0.91602355 -3.185805 0.7591987 3.1939359 0.95910835 -1.756969 0.21454626 9.035735 -1.7773407 -12.017919 -4.801182 -2.5714257 6.69894 -4.6569443 0.6777981 4.2203937 6.6911497 -8.642616 1.1587876 -8.879329 -4.713158 5.4746 -3.5491652 -7.261752 8.275765 10.042867 12.854714 16.328259 -0.68788755 -2.4406838 -0.92414635 8.358638 -22.733814 15.646552 15.2210045 -9.709794 9.318851 10.208198 -3.1578252 -8.753416 7.3019633 16.977749 -4.068928 4.37528 -1.434763 19.532934 7.040946 -4.264857 0.41491416 4.4827294 8.8671465 17.690847 -18.159637 -5.9265537 12.700196 -10.046816 -0.73608315 2.0376332 -0.93604517 -13.56958 3.121942 0.92444795 1.1400956 7.8869286 11.868961 19.442112 -3.799341 -19.367887 9.317508 -1.3428972 -6.9623575 9.414837 -3.2728748 15.737012 12.211891 -7.769424 5.233741 1.2200525 14.375899 1.1306463 2.343309 -3.9940655 3.1101882 16.381922 9.587545 -6.049862 -7.974317 1.3159289 1.8010007 -14.648605 -0.3368886 5.598774 1.2116896 -5.1959953 -4.2903113 4.865752 7.6271276 8.485318 15.314284 2.703716 -0.9674664 2.0065484 8.104712 9.131404 4.104477 5.5994234 1.1641687 -0.7690375 1.4543189 4.47701 6.4960566 4.408036 -4.519644 2.1235874 -3.3118706 6.822673 2.537969 0.19701141 1.5829875 2.9600885 -8.502537 3.3967495 -1.20635 -2.6118262 -6.899245 8.370775 -4.47333 -2.2849712 6.3629932 -5.814363 8.1062 -15.967668 -0.7914357 -9.741545 2.5148137 -2.6941597 7.695075 3.7274609 4.567725 0.58894163 -3.5124803 4.2657027 -2.6637444 11.298777 -5.237935 -10.251348 -10.093546 -4.473754 -3.3504174 -0.91651994 -6.487925 6.011886 5.3381104 -3.456383 -1.56505 -5.9639845 6.6120734 10.675221 3.8630934 -3.3156247 5.797078 4.1804256 -1.1575316 10.820142 -7.9860916 -9.112847 -3.0083532 3.1584334 -8.480702 -0.6605827 -3.86476 2.0280154 3.7688916 10.684084 -0.7221641 11.902217 -3.8246598 -4.0573936 -0.8541582 3.1358745 4.837321 7.339966 16.09098 0.36988446 -1.0787692 6.223104 -2.4484966 -8.638894 4.513202 -3.7421422 1.3398719 11.544823 1.660552 -2.0475397 -3.975556 12.357472 7.811364 10.815162 0.5742506 11.305347 -2.8286278 1.1785362 -8.275577 0.21825589 -0.14274743 8.852384 3.5972235	20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide)(2-) is a leukotriene anion obtained by deprotonation of the carboxylic acid functions of 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide); major species at pH 7.3. It is a leukotriene anion, a dicarboxylic acid dianion and a carbohydrate acid derivative anion. It is a conjugate base of a 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide).
25246187	10.583768 16.156107 5.805324 -2.334301 0.47190368 -20.48687 1.2269411 11.16999 8.7766695 7.131151 11.4844 -4.982936 -8.565667 7.911627 1.320542 -7.3865 1.2442834 -1.9918861 -16.93996 10.612385 -16.56851 -14.444304 -14.945925 -3.5413196 -14.563846 2.800278 0.38121325 6.263458 -4.3585653 -5.0998216 -4.376545 -2.2861333 0.5699448 6.174281 16.359102 2.6161315 3.2681022 10.253606 -3.3971376 0.008476257 -13.852721 1.9827027 -5.045462 -7.2044215 -7.3617826 6.460953 6.440953 -1.9960899 -6.3187413 1.2439578 20.068678 -5.99631 12.654174 4.19267 16.580954 -4.301674 -1.2803035 -0.9473925 -14.822712 -5.8769517 9.272862 -7.3793864 1.83115 8.2399 2.406571 4.435584 5.116505 1.5425107 5.4302187 -6.541813 0.63472366 5.728871 -14.143678 2.980975 -0.9943242 -0.5963487 -18.666668 5.029554 2.3492389 1.9085788 -3.9485047 -12.297342 -4.4251795 -5.442464 -1.5363071 -0.76584834 14.609134 8.49711 9.248558 0.47222543 -2.6196756 -0.09085944 1.2220998 -3.0945768 -10.077687 2.2052674 18.867401 -2.8452387 7.236017 -1.0758922 12.65723 5.680789 -10.383379 -4.2272973 -4.5513244 -5.1052775 0.13861677 -5.4726706 9.828323 8.562428 -14.44474 -2.6780279 0.059077643 3.5551689 16.655643 2.3927116 -2.40074 -6.5945644 11.610388 2.947856 16.137653 -1.390996 -24.531641 0.82921576 5.403238 -15.26443 15.345116 11.924632 -2.191093 10.187189 4.758911 2.8939219 -10.455157 11.263205 16.22644 4.8980236 17.007912 -4.953426 13.172478 8.687137 1.2662296 -0.6706955 -2.5157099 6.678049 17.807161 -9.786894 1.7043605 19.208752 -8.135497 2.178914 11.994989 6.014803 -14.751912 -8.955641 2.280208 7.123657 15.524843 12.856248 13.142761 -1.9177305 -8.702628 7.9877896 -13.597458 -1.718018 4.8131175 -10.085244 17.201555 2.8561366 -19.186758 -0.15463004 12.380557 14.629798 7.1026487 -5.2408986 -1.7305871 -4.452653 13.325192 7.9653854 14.255159 -1.8730898 -7.210805 5.8355274 -7.5799427 -5.2237124 -1.5934457 -4.8462234 4.6202927 -3.6986248 4.732956 -0.6526413 3.4835534 13.538696 5.157652 2.840668 -9.068871 0.9056851 5.6306753 -1.5746746 -10.873217 -0.92124104 -11.422375 -6.2444305 10.577555 14.686162 8.932208 7.427161 0.3574053 5.7199025 11.200797 15.932766 -0.9737983 -3.7702794 -7.0748577 0.73216945 -7.1372004 -0.42465815 1.0778481 3.9536128 13.19128 0.9368798 -7.6156545 -8.103745 -2.9650288 7.28474 -3.2947989 -14.708073 -1.0156995 -1.5878295 -0.33586657 -2.1276379 -2.8672903 9.886155 0.6536826 1.5606905 0.52472734 -2.9517717 14.314046 -9.325375 -2.8290296 -3.0243354 4.365775 1.7203901 0.41504356 -6.7994967 14.817568 -0.30991337 -2.5101326 1.3764876 5.164021 -3.652384 2.935711 -1.3960079 0.68904823 1.0756415 2.9549127 7.1010876 -2.7252543 -13.024428 -1.3543682 2.5418544 -1.1624333 -0.17236832 5.1215363 -3.520935 7.935932 -4.539849 -1.7599078 0.1772442 4.7715116 -3.796701 1.0126406 8.77405 10.538942 -10.043027 15.793664 8.117384 2.492588 -17.866228 1.9933537 7.3495893 11.609185 -11.208356 -10.469268 -1.7530388 7.060471 -11.025082 2.3900986 -9.064227 -0.052096605 -2.1751242 7.8744493 -0.5176382 7.8176484 -4.71714 3.8356392 -6.857806 -9.870494 5.605279 7.5057616 6.2314095	1D-myo-inositol 1,2,3,5,6-pentakisphosphate(10-) is decaanion of 1D-myo-inositol 1,2,3,5,6-pentakisphosphate arising from global deprotonation of the phosphate functions. It is a conjugate base of a 1D-myo-inositol 1,2,3,5,6-pentakisphosphate.
70678606	4.3201447 20.15901 8.3455105 -16.223003 4.37105 -32.436787 -3.8901205 12.422776 -0.5041873 9.1618805 12.846745 -25.565012 -8.613827 2.8410301 0.09001456 -8.882858 -1.57392 2.429891 -42.42001 10.286316 -22.112215 -23.59908 -9.5388155 -31.536108 -16.26276 20.736061 4.615221 20.90102 -10.714584 -17.806267 4.25597 -11.684296 -0.40131193 21.319103 30.527334 13.157067 -14.411903 36.395573 -6.6397185 16.486097 -18.369635 -16.57138 -5.535438 -5.217791 -24.17282 1.3680813 -5.2888947 13.654065 -4.1032257 31.883318 24.058598 5.995753 20.038969 11.542342 26.436443 -14.241705 2.8632884 7.650991 -4.3607125 -8.944485 0.6017684 -31.393171 8.121377 31.401478 6.515653 1.0567614 3.8271961 0.9941253 1.9081814 -10.12143 0.098958075 2.8083818 -18.743382 16.629917 -5.3351874 -2.888626 -17.511555 20.196688 2.0404177 6.3620296 -22.557455 -13.382994 -2.6411445 16.089783 8.58494 -5.707106 19.916296 11.337354 32.85664 -12.635222 4.1154437 7.965741 9.470984 -0.72484684 1.7894092 -1.5678891 11.527067 2.9383988 9.760745 13.878402 21.596258 11.656937 -23.288166 -4.627682 -6.994912 8.919007 0.40371805 10.088219 8.6006155 21.876806 -18.0858 12.337512 -12.596249 -4.299786 18.701328 -11.128147 -8.445449 12.573852 23.554813 26.212667 32.271236 11.733581 -31.178747 -3.567772 12.116634 -44.08942 28.88452 32.567043 -9.950357 19.360987 24.029963 -7.106486 -19.309835 21.971481 35.016483 -3.5938833 14.050102 0.7415956 41.499313 7.394053 -20.602083 1.0468223 5.0580735 14.089059 43.67357 -36.582317 -15.462678 35.476326 -26.714054 4.9275513 16.748411 4.108849 -24.659632 9.256018 -9.353483 13.371886 30.085312 30.477398 45.06208 -5.742933 -33.682682 6.1164794 -20.250874 -16.37817 20.424803 0.31852198 39.869427 21.027683 -18.264866 14.6562605 14.602745 31.64311 4.671692 -3.2527812 -9.035973 -0.30902183 40.778687 24.275948 -27.354319 -31.238453 -8.448277 4.185502 -20.209019 4.260969 15.853758 4.8052473 2.441738 -6.91596 16.222961 18.048548 11.03123 32.178112 -3.7050517 1.985584 -0.5077845 10.685552 3.279109 14.923673 8.554531 2.5208447 -12.646726 -2.2345862 13.717689 18.254488 12.004558 -14.780119 -1.6250453 2.7564943 3.9643004 10.3063 -1.8990858 -5.19503 2.4631956 -17.348331 -6.829568 7.7111526 -17.858932 0.083214045 24.539295 -14.672323 -10.037965 7.0592313 -8.164595 17.370125 -39.37038 -7.129433 -19.264582 2.547048 -10.741339 20.609766 0.36636323 7.606625 -10.438978 -5.1308646 1.7092671 -2.2627466 32.579227 0.28022015 -19.534426 -2.6444035 -4.620384 -8.769405 6.598591 -7.908403 20.761536 10.070252 3.0974584 -12.427109 -9.373215 13.063816 15.767613 1.7364844 -6.919909 13.9232 8.520143 2.4861917 10.684813 -28.622932 -18.839706 -1.0669703 -1.2137184 -15.844529 1.5099844 -9.61833 14.490016 -2.6919038 8.968412 -8.879006 25.419622 -10.363265 -7.4770136 -6.7114196 -0.14979991 1.9355209 20.183025 36.497177 -10.08871 -18.710075 20.478142 -1.8258629 -5.784472 -7.4059453 -6.0601516 -3.6660256 30.473526 -0.22923431 -3.293916 -5.048519 22.897772 13.799757 20.275171 -0.31756318 29.860723 -6.871601 8.74912 -29.52926 5.3205895 -2.79262 17.945057 14.777225	Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0).
10992961	-3.2748845 5.679927 3.5860581 -0.8360189 -0.017348003 -16.898102 1.3351907 -1.5371387 10.113182 3.9620445 0.17564762 -4.6110144 -7.9655676 6.3428106 4.749143 -2.323612 4.8103995 -7.7726383 -20.423069 10.430105 -4.624791 -12.9017935 -9.372405 -4.2513137 -7.999104 1.2296953 2.1637144 5.995567 1.3112612 -5.5441327 2.6318543 -1.9316534 2.7547455 8.544783 14.551953 0.6713259 -4.771355 8.764386 2.35536 -0.17836957 -8.824982 4.6882205 -1.693836 0.60176027 -2.2807057 -0.9180758 -0.39301604 5.639546 -0.45099968 18.365294 6.4033494 -3.41724 8.582298 1.5449109 12.875945 0.22360481 -3.1829236 8.285489 -3.5000153 -2.6705036 3.736314 -6.485069 1.1837155 5.247707 -5.487421 -0.534389 4.009547 3.4491017 -0.30803502 -6.2045727 0.2483651 4.2358823 -9.317742 3.5262775 -0.03693573 -5.8182373 -15.050646 9.896734 -1.0356503 2.6291485 -8.6235695 -6.500163 -5.1489124 2.7321792 5.187989 -2.6296058 7.4479427 1.501156 7.719202 -2.776918 -1.5487341 0.5402038 0.37925157 3.765422 -1.2779683 -3.4331813 7.6320095 3.2520685 0.45922577 -3.583547 8.344321 -1.0051737 -11.938437 -0.8062646 7.1171064 3.9154181 -1.2742136 -0.0487979 1.2814379 4.9923306 -6.6156816 4.613755 2.4223173 -1.9027807 12.829295 -8.343442 -3.1713357 5.0552826 8.597044 6.451054 7.9612303 3.015405 -9.544674 -2.7856455 6.095037 -16.97121 14.368582 6.6413836 -10.939641 7.753783 0.32152268 4.3472195 -11.618612 14.89394 17.97936 3.7264512 4.540289 -2.2869189 14.667781 12.286439 -7.4714146 -0.18288052 2.359254 3.5516596 19.236647 -7.905504 -6.8921185 14.389723 -11.256978 2.0968077 7.156905 3.5053535 -9.109154 4.277554 0.13474815 4.991805 15.484964 8.836205 17.591312 -4.206291 -16.695248 0.6755396 -7.631883 -1.0564511 5.644138 -2.825608 24.087507 7.509707 -10.391491 0.44074094 7.490556 10.218605 7.4278927 -1.4535091 -2.8745136 -0.05016482 12.237199 12.147075 -2.9839194 -2.3265607 -8.688575 1.9672818 -8.240927 0.43351606 1.4343084 -3.5020688 1.9272705 -6.216881 3.107571 -0.254002 5.799597 4.3182106 2.4350967 5.2569375 0.81348616 6.268738 2.0642147 0.35186538 2.3115847 2.2349448 0.5104097 -1.2008609 4.929367 12.179139 4.209258 -0.9087315 -1.5264018 1.1693089 0.01832057 7.206858 1.4118754 -2.3327165 -6.5089207 -3.793352 -4.459504 7.1313047 -2.4413831 0.96629804 4.5503683 -4.8278913 -1.4462258 -0.6038691 -0.9955882 8.507794 -3.6019478 -7.905634 -8.026951 3.1992266 3.4455419 4.4555526 0.17907041 2.3849852 1.5187683 0.8368343 -1.5332323 1.6305562 8.626677 -0.7712717 -12.247918 -5.443309 -2.6652029 -0.76668894 -0.4899742 -2.613863 6.8084145 2.1246157 1.452028 -5.712696 -2.4177685 -1.9095095 2.97296 2.7981899 -4.887745 4.483848 5.51331 7.235085 0.09271793 -12.290334 -5.185862 2.9233677 -6.2545967 -5.5356054 1.5825387 -0.91933763 1.8029974 -3.5588784 5.7669377 4.9947667 8.651633 -2.1841238 0.96124476 -0.23829615 1.4865663 1.3464055 13.074342 11.449914 -1.2629088 -5.4822707 6.5330396 5.7672377 -0.8893431 -1.7089276 1.4497972 0.9459994 8.719568 -7.845985 -4.4057994 -2.8310218 10.344959 2.6095955 5.15275 -5.36875 15.539072 -2.2508862 3.583206 -13.401181 -2.7643187 -2.9663541 7.345548 4.4598217	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-OMe is a methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and an amino disaccharide. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.
439375	-1.0296711 1.1714711 -1.9159379 -0.91741914 -0.93579966 -2.5502384 0.45553055 1.6271858 -1.9440737 1.8623979 0.82624763 -2.6995432 0.44313207 -1.9458331 0.36375558 -2.4528675 0.7906127 -1.4680285 -4.508004 2.211641 -1.2402785 -2.109099 -0.7040154 -2.6494746 -0.23575409 1.2235568 -0.08289938 1.7353897 -0.11216973 -4.9947233 -0.43972307 -0.15954436 -0.4740344 3.7087636 1.9696655 1.3962518 -1.6065816 3.7346582 1.666088 2.3511047 -2.334097 0.9974516 -0.4604396 -1.6905222 -2.6037073 1.1064342 0.040933117 -0.6650027 -0.7139894 1.6288201 1.7540377 -0.72004807 1.2157108 2.0235353 1.6245003 0.73244697 1.143018 -1.1371144 -0.67547786 -1.4450719 -0.7595897 -0.7925843 1.8383973 2.7269003 -3.2336695 1.974345 1.6724412 -0.16523129 -0.13171704 0.3709247 1.2964089 1.341318 -3.6592138 0.44349664 -1.5467762 -0.8629042 -0.703931 -0.023539975 1.8216249 2.511453 -1.7000631 -1.6940577 -2.0021548 2.161659 2.5859277 -1.1554222 0.06453884 1.9209371 0.8549592 0.014298379 -1.1060928 0.82274824 -0.9260464 1.389081 -0.81827235 0.2414751 0.18124634 -1.8011048 0.8464198 -0.7062016 1.3007897 -1.6405668 -1.2786435 -0.92365456 -1.1253873 -0.07642319 -0.36991352 -0.46839657 -0.9468481 1.3520763 -1.8406521 0.26856738 -2.954134 -0.8700321 0.91523635 -0.10673886 1.2702702 2.9179406 -0.80284655 2.1018178 0.8976147 0.051957443 -1.0385418 -0.043671712 -0.1524969 -3.1140857 3.1935432 3.1216793 -0.42969412 1.1876892 3.885318 -0.9393214 -3.6730132 2.778992 2.3318107 0.41522104 -0.070374385 -0.017956063 5.0116506 0.328728 -1.3639438 -0.344419 -0.6681473 0.72437674 2.7365677 -3.051748 -0.9625765 2.1922488 -1.6193933 0.6136805 1.1805007 -1.3040682 -2.4968443 0.8340423 -0.23244058 -0.393147 2.9312053 0.7321415 2.5043516 -1.355371 -3.6068664 -0.25602767 -1.6301206 -0.810862 0.31728274 -2.6153858 5.1312337 3.4785993 -1.6752459 1.3190882 0.37621036 0.9558035 2.4202964 1.8207247 1.0827392 -1.2912011 3.5856948 2.641212 -2.9964793 -1.9083003 1.3194771 -1.3335729 -3.0330534 0.8295467 1.3407563 0.7642674 -2.9088068 1.7731556 0.13079633 0.6595069 3.7188015 2.0415406 1.2098613 0.023447933 -0.4959089 0.22245449 2.7075663 1.5465277 1.1541106 0.42867047 -1.707336 -1.1753563 0.26121417 1.4506224 -0.2556252 -1.3678467 1.6383833 1.5519557 -0.12532255 2.091538 0.35275042 1.9679161 1.5255988 -1.2635167 3.7200475 0.166745 -1.874957 0.63415015 1.7377768 0.8011124 -0.5184543 0.291483 -2.0360575 2.2578528 -2.872 0.23701884 -0.2702858 0.52382094 -1.9058776 0.6028133 1.4166952 1.4479853 -2.819467 -0.5785068 0.71584165 2.503968 1.0084038 -0.5196366 -1.293102 -0.4150929 0.9755542 1.261044 -1.1817083 0.78170526 -1.2618487 -2.637392 0.70649314 0.6125615 -2.0838907 -0.33685744 3.1540096 -1.0512966 -0.28595003 2.1431115 -0.0032803416 0.8165299 2.1772826 -1.4797674 0.59707534 -1.6697145 1.0124621 -1.9353827 0.20998465 -0.39698213 0.5205593 1.2107129 1.8285056 0.042650193 1.8323079 0.06401354 -2.2516675 0.640218 2.4725728 2.0967762 1.9766243 -0.952123 -1.694664 0.019435577 -0.51746523 -1.5464346 -2.6264687 -0.756825 0.9837822 -0.57912874 0.5258912 -1.0179129 1.7626443 -0.09418476 0.82588255 -0.67826223 3.093629 -2.1432984 1.6379302 -1.1240859 0.19450505 -3.2422814 1.5379895 1.2283216 3.2586322 1.6247234	N-carbamoylsarcosine is the N-carbamoyl derivative of sarcosine. It derives from a member of N-methylglycines. It is a conjugate acid of a N-carbamoylsarcosinate.
91846608	-4.956356 8.111125 5.0126762 -1.407585 0.6082785 -25.615894 3.3619866 -0.6553954 15.08327 6.551408 0.10824731 -6.486123 -11.610265 6.0927653 6.2101192 -3.7564156 6.811029 -12.336333 -29.572002 14.314035 -7.3989763 -20.366785 -15.047813 -6.9445653 -10.333954 2.3519666 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.166449 4.099534 11.654038 20.687265 1.2367091 -7.1271267 13.269584 4.091503 0.8342877 -13.337427 6.0249057 -2.0362947 1.4981011 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856937 27.357178 9.783367 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.7517495 13.490625 -4.5840907 -3.7552876 6.6704774 -9.294312 2.6850896 6.658256 -8.997618 0.89066756 6.902431 4.9555616 -0.9974687 -9.1459675 1.5526876 6.1811037 -14.957155 4.747697 -0.79038644 -8.881934 -22.732826 13.487683 -0.31028906 2.82367 -13.293353 -9.887864 -8.037346 4.2487574 7.9410944 -3.812912 11.709258 3.644156 11.226466 -3.7008882 -1.9309231 0.49266824 -0.31229517 6.442786 -2.9663703 -5.6519465 11.8098545 3.6387491 -0.53201485 -4.7816215 12.958442 -0.9578761 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.1573186 7.9028873 12.826273 11.207603 11.503091 4.4100194 -14.28906 -4.9064927 9.729335 -24.354027 21.824532 11.18357 -15.604641 11.257681 0.5457123 7.1940475 -17.730225 22.747013 26.90091 5.0258827 5.823395 -4.662908 22.806746 17.912111 -10.264706 -0.6671397 4.7250714 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686739 2.357654 10.4593525 5.3372397 -13.343934 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.62755 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.674989 -15.675987 0.27128237 10.221562 14.771436 11.504004 -2.3691032 -4.4036617 -0.15077205 18.951862 18.426796 -4.70821 -3.5937338 -13.192573 2.7359288 -12.779517 1.0429624 1.383408 -4.340349 3.0244102 -10.050365 5.018941 -0.652699 9.544186 6.7722225 3.7283998 8.288073 0.8703673 9.529584 3.0175486 1.7790236 3.1550965 3.2426007 0.31477737 -2.7119968 6.910839 17.615334 6.106352 -1.4076204 -1.606561 0.8984368 -0.24386114 10.032388 2.6191208 -3.2796798 -8.916224 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291832 6.8063073 -7.090293 -2.480309 0.6269701 -2.473406 13.039026 -5.89617 -11.714987 -12.208285 5.221115 4.565081 7.541185 -0.607777 3.1479428 2.1347368 1.5680689 -2.7243195 2.2462053 12.754896 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474015 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563267 5.1177063 4.639448 -8.071118 7.3378763 7.558364 10.061699 0.7078283 -18.551647 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.51759 0.63512284 2.4410276 2.2608433 19.47732 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.83505774 -2.4357896 3.9907255 0.69037354 13.142958 -12.096895 -7.1040807 -4.105922 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.03541 -3.5352736 -4.2553444 11.556312 5.5166593	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is an amino trisaccharide consisting of beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
86289814	0.09332588 3.7186468 -0.0764772 -3.704362 -0.85487884 -8.822422 -0.267017 2.2695518 1.5876586 2.3278098 0.9269407 -6.1141815 -4.1577964 3.5652094 0.4521694 0.0852855 1.8050338 -2.3891368 -13.31385 5.4719896 -6.4357567 -8.934227 -3.3543954 -6.221915 -4.9102464 2.2395217 1.2077794 7.867005 -1.1861943 -4.55159 1.6629546 -2.6378784 -0.6728461 6.355847 9.756025 3.197158 -3.2486985 7.4111614 -2.7661564 2.4587321 -5.7089586 -0.044670504 -0.43510753 -0.9780307 -5.196422 -0.9875064 -0.14049582 2.3182921 0.73456085 9.758105 4.6413746 -0.7834456 4.891569 0.95678097 5.9880686 -1.0905526 1.0732263 3.9973052 -1.1180196 -2.0559406 0.49575105 -6.77317 3.187062 8.456211 -1.8836275 -0.39236185 3.1748955 2.040137 1.3712459 -3.7747219 0.26633048 3.864474 -7.3938704 3.9657032 -1.219195 -2.0369856 -6.786985 6.7359533 1.522644 4.2357574 -8.198893 -2.9246352 -1.0079461 4.06779 3.6549606 -4.9727583 3.4553585 1.7016118 8.383243 -2.7133133 -1.3064263 0.68391895 0.95559025 0.9285201 -1.1101255 0.6881135 0.9030074 -0.19232413 0.9687865 -0.81099796 5.0373178 -0.21081272 -5.889007 -3.2244904 1.874606 2.8618255 -4.0864882 0.5784991 -1.233462 5.3633904 -5.5747595 -0.044780802 -2.214452 -0.5211008 5.2073936 -4.599408 -1.0526705 4.559258 4.934187 4.9086795 5.288807 2.522832 -5.9987783 -1.5449198 1.7017405 -10.741601 9.231908 7.427989 -7.4588804 2.5941248 4.5674605 -0.24718559 -8.487943 6.689511 9.13903 -0.46948093 1.629274 1.4832218 11.045904 4.361889 -5.5220256 -0.6871789 -0.8558563 4.027232 10.063663 -7.680039 -4.3102846 8.613086 -6.89087 1.699183 3.244771 0.9244118 -7.986603 2.8648195 -0.94724953 2.3350601 9.237688 7.079774 10.180301 -3.2016947 -10.49929 0.74646413 -4.375519 -3.5808182 1.1313467 -1.9159538 12.473146 6.1595488 -5.409938 1.467692 2.8978386 7.754221 2.0796313 0.4468993 -2.1212983 -1.0890442 9.660758 7.2236 -5.519865 -6.016268 -0.886623 -0.18107274 -6.5051684 1.7021329 4.0369725 1.2097678 -1.8064167 -1.9100457 3.2977033 3.9554815 5.110675 7.668187 0.35013527 -0.6131971 0.43613324 2.7996874 2.277352 2.6969345 2.8641045 1.4981344 -1.8106556 1.0053873 3.6466525 6.655421 2.9108803 -1.8576089 0.020735461 -0.90434176 1.0777541 3.3369033 1.9317812 -1.3954703 -3.409729 -3.6317472 -1.6672239 2.7250695 -2.08091 -1.4256427 3.430556 -3.1644726 -1.9640687 1.6673164 -1.716483 5.304433 -8.37468 -2.1857033 -6.0895357 3.3840585 -1.6517547 3.7372563 2.0264828 1.90785 -1.2423365 -1.5175006 0.91791266 -0.13779947 7.872071 0.24969637 -6.014951 -3.5351536 -2.2247927 -0.097763896 0.13264301 -0.48515657 5.819524 1.1531849 -0.671049 -2.172621 -3.6470935 -1.5176349 5.558924 1.7056141 -2.787756 3.461447 1.4285272 1.4115293 4.527884 -6.249827 -2.7832043 2.2732434 -2.35656 -3.4481463 -0.103103995 -0.88463473 2.3464458 0.68564385 3.6144109 -1.7780514 5.691415 -1.7836624 -0.80405223 -1.5251565 0.510854 0.12472713 7.8261085 6.317732 -1.3165205 -4.226615 1.5038884 -0.36362937 -3.2722313 -1.329777 1.7293189 1.0223457 4.9844246 -3.2481287 -3.1768546 -2.1821077 6.3848963 0.9913771 3.5518847 -2.8571146 9.6935625 -4.525314 -0.7846175 -11.74951 -0.33734098 -1.2074008 3.397924 4.0283365	Bhas#10 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#10 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans as well as the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a monocarboxylic acid and a 3-hydroxy carboxylic acid. It derives from an ascr#10 and a (3R,8R)-3,8-dihydroxynonanoic acid. It is a conjugate acid of a bhas#10(1-).
10761	3.3412223 10.163295 -3.3376853 -3.1601443 4.313015 -2.1954994 -4.703918 6.5051675 0.18394361 4.5424247 4.551312 -6.6831465 1.1541609 14.003563 3.0068133 -5.2341037 2.1657398 1.3353422 -12.029352 4.874315 -3.633822 -5.151762 -7.54961 -3.161276 -5.5373583 2.8944705 -2.8626423 6.3088326 -2.760697 -5.4122806 0.71239567 2.4294033 3.4172611 4.8711333 6.5325384 3.5118606 1.6989903 5.7988276 -1.05306 -4.3522153 -3.000275 0.9684387 -0.9667691 -3.8493915 -7.1785617 1.6057823 7.423215 -4.108387 0.9696655 -1.5415659 5.3359046 -2.7214727 4.701806 3.8694983 2.5506241 -2.1846023 -0.82342046 -5.141791 -4.910059 -5.5897803 0.43351778 -4.0999026 3.7613575 5.9514256 -2.1662855 2.1512272 -3.8168426 -0.030845702 -0.96712065 2.3005574 1.2063502 2.659948 -8.241287 -2.9818487 -1.6457205 2.0247436 -7.701076 5.263916 5.3426647 5.630148 1.318287 -3.4164824 2.1982765 1.2885731 -4.3878393 3.4521003 5.7654457 1.110145 7.8322134 -3.25557 -7.196668 -2.3557441 2.9642634 -1.8693082 -2.3641317 2.1259918 5.258613 0.028447658 0.85561466 1.32584 3.358603 -3.3281431 -5.9924955 -1.5405551 -0.99205244 -0.9322491 4.4426565 -2.7593029 4.232597 4.6921935 -4.489158 -1.1816612 -6.862015 -4.0992804 6.721471 -0.8471386 4.5325313 -1.1280761 1.8119345 7.618794 8.545475 -2.7210493 -10.3793955 2.0198061 5.572986 -9.720246 12.284527 2.5454 1.1346605 8.050796 6.221686 0.6651279 -8.372376 4.2884226 12.555333 1.4602256 4.084383 -1.2365588 9.582413 8.094892 -3.1108122 1.4022275 -0.32595894 3.673858 7.983081 -8.209414 -2.9000022 8.853438 -12.11882 3.367946 8.352249 -1.0178449 -13.687129 -0.7617258 -4.0227456 0.98312205 7.3651085 6.646456 7.09077 -8.388418 -0.20690735 1.342498 -10.437054 -3.7645242 4.5294776 -5.6949883 9.467241 4.133342 -0.03774011 0.8524167 3.6364315 1.1960312 7.5669246 -1.8713733 0.46094725 -2.4547312 6.963271 1.1314179 1.476945 -0.65759736 2.057705 -0.67493814 -1.2516481 -6.869931 7.279398 -1.4588369 -2.7987313 2.4014225 0.017548736 -2.335473 12.132543 5.02148 -0.44369748 -1.781168 -3.5618868 -1.9071953 -2.58524 -2.901165 -1.9069103 -2.743855 -0.2959238 -7.310502 5.6962843 4.437117 1.1271514 3.4199305 -0.18344182 -2.8600707 8.277362 5.08904 0.35823616 6.315901 3.2331023 4.48682 1.2646955 3.7636049 -0.08022727 8.191534 3.25614 -2.0432436 -0.6162382 -9.39223 -5.1862516 0.4578624 -7.2361445 -4.8990135 2.5057147 -5.131252 2.1152272 -5.762877 0.19853221 6.394127 -0.2928126 -3.2796137 -0.65279067 0.17381257 3.383565 -1.8379724 2.1833093 0.36079714 2.9924684 -5.7534103 -3.492877 -1.8801215 3.4138172 -0.6142378 3.3370516 -0.037623063 1.49031 0.6660568 1.4403335 4.392902 4.9251156 0.41757917 -0.63794583 2.1270208 2.2821715 -7.0581746 -1.4392048 -7.109834 -1.2570158 -3.1528037 -5.2959485 2.9559689 1.7524092 -0.09696491 0.098431036 1.4409248 -1.1881115 1.7494041 -1.3279176 4.9025936 6.582413 0.08192302 7.6747837 -2.1927009 2.7294176 -2.5453455 -1.4892426 -0.21635348 1.9823612 -5.50998 -5.0565515 1.7281901 3.7189202 -6.1028385 4.369766 -0.9793476 0.47159135 -3.2820733 2.6013987 -0.8354367 3.750963 -3.4594593 1.7561157 -6.3334827 -2.6468153 6.2140255 0.9714556 1.7830262	Thiamine(1+) monophosphate chloride is an organic chloride salt of thiamine(1+) monophosphate. It is an organic chloride salt and a thiamine phosphate. It contains a thiamine(1+) monophosphate.
4525487	0.9955759 1.139973 1.9805577 -3.4525814 -1.9131445 -4.652036 -0.33864832 2.2039669 -1.3088378 1.7184042 3.029142 -3.0480297 -0.35540527 -2.1476321 -2.3132076 -2.97028 -2.4223895 0.10075 -1.4327579 0.552778 -5.0129614 -3.7138898 -3.491062 -3.8929107 -0.43866855 2.576556 2.0415616 1.378092 -0.66899526 -3.451387 -1.9608426 -4.7428675 0.17950521 2.6353323 2.1459286 1.124291 -0.12001078 2.6083653 0.67065096 5.316056 -2.241121 -3.2663765 0.3974092 -0.009411875 -2.8642642 2.0037656 0.060956 0.6754279 -2.4439783 1.6905787 4.604681 -0.016165629 2.250781 2.7946053 2.2475991 -0.29188418 2.1540146 -1.417087 -1.4866267 0.4775116 0.6063359 -1.4235247 0.664723 1.3092797 -1.45022 1.5425394 1.696204 -0.79606724 1.8643508 -0.81207275 1.3595662 2.3535945 -2.6017923 -1.3314074 -3.371613 -0.64393073 -2.1298273 -0.6939459 -0.7508297 2.2351282 -2.0286045 -3.6112738 -0.8797352 0.7543716 1.4146185 -1.7989066 0.3452202 3.9224706 -0.8900694 2.0588515 -0.6915687 1.951035 -0.8796308 0.7158572 -2.7458537 1.3426821 0.69625926 -0.4562224 -1.5282373 -0.55095524 1.4614289 0.18666728 -2.2599711 -2.3574977 -2.392136 -0.5938101 -0.36515582 -1.7944089 0.104455486 1.5424358 -1.4026418 -1.3985027 -2.2794461 0.8638071 2.1650932 -0.40093035 1.8942673 -0.43241987 2.4740996 1.4757313 3.7106826 -1.0859952 -2.548469 -1.4064656 -0.471326 -2.4441068 3.0503492 4.220513 0.16407886 -0.45340163 3.49474 -0.5903369 -2.530261 0.8174055 1.4574512 0.8243116 1.066436 -1.0272082 5.8806615 -1.0001295 -0.491519 -0.38036883 1.376953 4.5060034 3.8405285 -3.317294 0.8495454 2.290899 -0.33922064 1.0927964 -0.14753428 1.4088776 -4.178347 -1.4837606 1.1262476 -0.0045912797 3.6465569 1.4946945 2.1258693 0.47100985 -4.6005464 1.9032065 -0.20286751 -3.4667776 0.9072479 -4.8923984 2.5649183 1.2605414 -3.4906242 2.6261046 0.16161455 2.1720285 0.2779444 -0.45151493 0.8488397 -1.4164412 3.786484 2.216561 -0.6973678 -5.2252073 4.0828075 0.5335719 -2.3511517 1.1960793 1.216438 -0.65136826 -2.5905657 1.2694741 1.4355891 3.1728618 3.658382 5.439657 -0.40754366 -0.90407646 -4.44341 1.0542724 0.68819344 1.843977 0.74489194 -0.80304927 -4.161118 0.14501476 1.2269281 3.017093 -0.54316413 -1.0273409 1.9423009 0.9944482 1.7113031 2.4974363 -1.0432317 -0.5362392 -0.73079497 -0.9148861 1.9362185 -0.6900704 -3.4234707 -1.8225493 1.7568737 0.7517511 0.52612734 2.0448341 -2.06761 1.5748847 -4.87273 -0.7978711 -0.18358088 0.26491237 -3.3000376 1.869157 -0.84770024 2.0485413 -2.7896507 -1.5780575 2.8310657 -0.5444012 3.346366 -1.1183617 0.27062508 1.1174726 2.6273713 0.4036194 -1.4498769 -1.3306442 1.7147446 -2.4544325 -0.9123028 2.2517478 -2.7940855 1.1584693 3.5763514 1.3518217 -0.6302178 2.2222984 -0.8247911 0.24900308 3.0046 -3.5434933 1.3442891 -1.303438 1.7029477 -2.2380729 1.4514376 -0.56018466 0.6753839 1.9557788 1.1071278 -0.006585881 4.1374907 -1.3709025 -1.7608657 1.1583782 3.7421486 3.5577638 3.2133229 -0.016827717 1.8858202 -0.2596141 -2.722856 -1.6692111 -2.008308 -0.17145744 -2.2142997 -1.7124128 3.3740158 -0.22944821 -0.09726124 -0.14546283 2.0461795 -0.25227422 6.600463 1.6572803 2.0420926 -2.2429278 -0.6779623 -3.157348 -0.6197738 0.10828355 4.0108323 1.4933071	Glutamate(1-) is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).
44229097	0.14679179 2.2671084 -1.2933435 -1.4029725 3.1882381 -3.8218021 -3.0894604 1.841705 -3.4507525 4.52896 3.219815 -5.7604117 0.3945462 -1.4381921 0.12874661 -4.0257835 -0.9940429 -1.9114885 -5.700182 0.8730366 -2.913897 -0.17026006 -3.0972922 -2.031828 -0.7553079 3.0987434 -1.2547375 1.0159135 -2.2684968 -2.9569266 -1.368474 -0.39505008 -0.28908706 3.201762 2.551307 -1.680437 -4.31919 2.8334322 2.226773 2.056484 -2.6498494 -2.6250918 -2.9175572 0.7607114 -4.39203 -0.2638858 -0.97548795 -0.14195043 -3.6707034 1.7739908 1.5745052 -0.24739172 2.1710858 1.6872723 2.5086722 0.21296048 0.20329116 -0.617255 -3.4324212 -2.4371517 1.8993676 -1.2849048 2.2278397 0.16179524 -1.3139906 2.8023195 1.1563345 1.7686365 -1.4392893 0.5191145 1.983819 1.2436652 -5.0483923 -0.4553747 -2.387184 -1.3556079 -0.5065167 -1.4374264 0.96812576 3.5851667 -1.6519588 -1.553229 -4.175811 3.8240051 0.7320476 -1.004261 1.1656853 2.5633187 1.1849627 2.096741 -1.4808435 1.4778546 -2.011579 0.44255722 -2.789827 -1.1062125 1.2165003 -1.9836687 0.43977505 1.669032 3.126069 1.3883485 -1.9772253 0.77703434 0.15493861 -1.161725 3.1914427 -0.6356118 0.9539907 1.8802633 -3.0327907 1.7602147 -1.2581952 1.1013517 2.057118 -0.24431378 2.738819 -1.8736563 1.3840374 2.346909 3.954098 -1.8096256 -2.4851243 -0.4747831 -0.8316641 -3.0401692 3.9961028 1.9441926 1.3485286 1.208703 4.1847258 -2.0157702 1.5739224 2.656588 0.403176 -1.3592844 1.0619746 0.27802598 4.1062922 -0.5598295 -0.8272939 -1.3838152 3.3230624 1.976307 3.385809 -0.8460884 -0.5133835 3.810078 -4.2901397 -0.24237299 0.87809575 0.5253381 -0.7266447 -1.2045357 -0.5392687 0.6437125 2.7874851 1.8972087 2.8976357 0.28650552 -2.0212066 0.30712292 -0.5901053 -1.818557 3.7422428 -1.9173908 2.7452457 1.8437508 -1.1774011 -0.7391881 -1.265312 1.5864525 0.8256084 -0.046497256 1.9430987 -2.4253166 3.4181137 1.2486377 -1.5601959 -5.5622644 0.63947403 1.2967488 -0.534141 -3.2248023 2.6158535 0.47847813 -2.0523293 -1.4680201 4.9524174 2.4361577 6.0323563 4.7538013 -0.93888426 0.3743571 -4.5737767 1.3059587 0.5895922 1.3626405 2.2110379 -0.98840827 -3.472729 -2.6678581 1.5203062 2.9458656 -1.1017143 -2.074044 0.29055184 2.4444075 2.33256 3.040284 -2.5089564 2.9098186 0.5551993 -1.1823672 1.2043391 1.0416902 -1.2358223 0.922297 1.9291279 -0.54400694 -0.1058508 -2.1338375 -1.5256765 1.6478451 -4.128345 -0.95983654 -1.2306437 -3.968617 -3.1575685 2.028263 -3.0281646 1.5587388 -3.0098405 -0.90117747 2.087857 2.9444256 3.8314188 -1.6601516 2.032334 0.015469518 2.044617 1.569882 0.097021 -0.6445112 -1.4154223 -1.2231685 1.4885027 -0.20571439 0.13735762 2.141822 1.4616269 -0.16070765 -0.90477467 4.9882975 0.65454024 3.6652665 1.7434686 -4.874103 0.2571305 -1.278169 1.4907261 -2.1376717 -0.13294111 -1.3801606 3.5129383 0.32925957 1.2129221 3.7420077 2.6618412 1.0299286 -3.1438289 1.3637931 3.3141239 0.63207495 0.867338 -0.037036583 1.9070599 0.6201727 1.399806 -0.4005921 0.5582213 -3.8126266 -2.218481 -1.8975466 4.5724483 -1.3525317 1.0577027 -0.36945045 0.47913194 -1.3406199 4.966784 -1.1268781 0.08875361 -0.9991602 0.24119109 -2.425756 0.14946836 2.3829813 2.128841 1.3323451	Hypotaurocyamine zwitterion is zwitterionic form of hypotaurocyamine having an anionic sulfinate group and a protonated guanidino group; major species at pH 7.3. It is a tautomer of a hypotaurocyamine.
86583365	-3.34502 21.783514 10.973985 -2.3514674 -1.6061418 -48.34808 3.4710364 -1.1020637 28.078968 9.337294 -1.055885 -12.462577 -24.319792 18.228611 11.664827 -4.962459 14.233347 -17.273142 -59.448162 28.539358 -13.888064 -36.10491 -26.789587 -11.7994375 -22.779284 7.266948 5.453865 15.284296 3.5084867 -13.531655 5.66404 -6.125905 6.372795 21.517422 42.2369 -0.047421116 -11.747961 25.065596 2.512204 0.04128623 -29.358936 9.657729 -2.1146545 1.8988467 -7.0488124 1.1679554 -2.81755 16.981602 -4.882344 48.51083 16.733437 -7.395982 21.72715 1.8292242 32.57501 4.2864904 -8.751081 24.28229 -8.824282 -4.7930956 10.405138 -19.198845 1.1388464 18.313019 -13.796183 -4.000095 10.718706 10.533385 -2.3335543 -18.6647 0.63440925 11.837181 -20.721045 10.853645 2.940904 -13.900497 -35.503994 29.49998 -3.038554 7.332192 -19.722416 -17.418665 -10.100914 7.2690425 12.980212 -6.071475 22.036993 6.8808317 19.420567 -8.744819 -0.23464109 -3.7174733 -2.4763114 5.072319 -2.6941605 -9.048805 18.464159 7.236548 -1.8539443 -8.846911 22.546705 -2.7782228 -32.451687 -2.4840903 22.977892 11.090038 -2.1647658 5.906955 3.4004328 10.089902 -15.70238 14.002318 12.266165 -6.151919 37.284756 -22.346539 -12.858064 10.788198 25.168156 18.300383 21.086235 9.002712 -30.624203 -8.202648 13.595872 -45.74675 34.283337 20.609802 -30.033297 18.163685 -1.478288 9.238097 -28.867968 35.32975 53.364857 10.843166 13.77204 -6.6013584 36.11888 31.296799 -20.208092 0.18632399 9.234437 9.821656 51.16216 -18.994385 -20.333572 37.20507 -27.99616 6.3746285 20.777803 11.2373905 -23.192122 7.8091316 -0.12546185 17.487991 44.483902 24.964052 43.69096 -10.73838 -41.050915 1.3437462 -18.958195 -1.205475 11.85395 -6.134517 68.7755 15.255664 -23.650406 -0.73616385 17.778831 25.146717 19.740273 -9.094645 -8.446667 4.616415 31.011232 28.81278 -7.565759 -2.6256676 -26.205557 3.2552369 -26.043995 1.9985368 4.560816 -7.7005787 9.018981 -18.662476 8.509797 -2.7562795 16.398684 14.622075 5.5942445 14.893964 2.6734297 19.292768 7.2072315 2.8348043 5.413757 4.6903143 3.4458902 -0.46929994 14.239561 31.936539 14.730764 -2.9532478 -5.873397 -0.13195992 -0.21273848 20.922892 7.823564 -5.57147 -20.292751 -10.793702 -10.335946 17.940348 -5.1957545 0.5156685 12.905955 -14.7536745 -5.5398684 -4.7924695 -0.0014373064 23.896715 -11.968721 -23.752724 -23.056492 8.509208 11.0654545 10.638036 2.4835014 6.52516 8.064065 4.580259 -4.78648 1.0058845 27.445965 0.19784732 -33.285496 -17.564314 -8.544629 -5.4708877 -3.537117 -2.751166 21.908298 4.295615 0.72228414 -16.034513 -6.2888527 -5.1350493 9.998414 7.4018655 -16.106892 14.353675 17.429493 19.879156 0.52172375 -34.739147 -15.683493 9.749298 -19.646532 -15.277127 7.7688746 -0.9448424 5.3608446 -11.519173 18.85232 9.191779 21.780367 -5.49739 3.1299882 3.6428957 -1.4798862 1.595092 37.565186 35.93539 -2.9484117 -16.21689 14.593507 13.67966 2.6150427 -8.137807 3.7472563 0.25958198 23.450426 -21.333115 -16.909216 -9.791837 29.464317 8.566707 10.203494 -15.946085 43.992176 -4.019047 8.728813 -35.265255 -5.1460853 -11.410771 21.05273 10.819503	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->5)-alpha-Kdo is a branched hexasaccharide comprised of five alpha-D-mannose residues linked as shown and also to a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (3-deoxy-D-manno-oct-2-ulosonic acid; Kdo) residue at the reducing end, corresponding to the core oligosaccharide of the phytopathogenic bacterium Rhizobacterium radiobacter strain Rv3.
6857479	0.2453546 1.8613201 2.5244899 -4.7198496 -2.3303094 -8.362327 0.15100569 6.0745134 -5.884292 7.196323 2.7962093 -4.9808726 -0.0070384443 -7.1745195 -2.2025402 -7.7465734 2.194688 -2.1354308 -7.1766996 4.219067 -7.887294 -7.1025696 -5.7192907 -13.729402 -0.12375349 10.691787 3.3380225 6.8339386 -0.2434665 -12.555291 -5.3913507 -5.193824 -2.7340612 8.678269 2.9508088 4.028769 -3.0404637 17.928144 1.1697259 11.253405 -7.6712484 -5.7532196 -2.7033195 -3.8557997 -4.6080637 7.498163 0.2276041 -3.9715946 -4.852097 3.0209186 7.7987227 -2.2527022 4.643591 9.043717 7.1798463 -0.45346314 7.1236143 -3.3736186 -2.8798292 -1.7468352 -1.3187542 -2.6700795 2.5197737 5.844544 -1.285999 1.7649592 4.299502 -1.8131554 2.7061365 -1.3278028 3.7263393 1.1435665 -9.764165 2.0085742 -8.414297 -2.2791915 -0.17088255 -0.9758636 6.0744457 2.6508777 -3.8083816 -7.7835703 -5.8194184 0.84487015 5.199855 -2.5192432 1.0338738 13.588126 1.1426601 1.6896391 -2.1038146 7.2218256 -2.8526292 2.0771189 -6.1370573 2.6245494 0.8404403 -4.0631943 4.9001975 1.6914492 3.649886 -4.7906737 -5.499171 -3.818683 -9.784064 0.52428734 0.3444128 -3.046988 0.051704768 7.935422 -7.2161913 2.1564333 -11.254607 -2.94577 3.7860825 -0.41878998 1.7745695 5.4174004 -1.786867 7.7105517 10.086488 -1.5423076 -5.1785955 -4.3007097 1.2646374 -11.199692 8.924456 7.957039 -0.6667156 6.1146026 11.754059 -6.8208113 -9.457644 7.0329304 9.0693865 4.50547 1.4580576 -2.7638295 17.768604 -0.49595588 -7.9201536 0.13672356 -0.56212986 4.3797197 6.4804916 -10.449705 1.3049157 6.0425014 -0.87701195 3.1321607 3.3476367 -2.29966 -8.241399 -1.0471243 -3.081851 -0.2970457 10.976494 2.2839293 9.012152 -0.30916178 -13.420631 1.6826732 -5.950737 -6.1584806 3.26487 -7.69244 9.020682 9.368273 -5.639757 8.160619 3.0073588 0.56766236 6.225766 4.4417987 2.2148576 -4.2646246 12.939848 8.475737 -10.499619 -6.4744706 7.7726107 -1.5759363 -10.252176 2.8837762 3.4855022 0.5323609 -7.4531927 9.617513 0.37681442 4.505854 10.066083 8.207772 -1.1742427 4.2678404 -5.156892 1.111272 5.265574 5.353551 0.34235024 -1.6771675 -8.242752 -3.86852 1.6421003 6.6110806 1.1086076 -6.4190564 5.923793 5.819455 -1.9866456 6.2039 -3.2890596 5.0154514 5.6835485 -3.8999872 9.382061 -3.4697075 -9.412722 -2.0736852 5.2401257 2.0123544 -1.9113772 1.9902378 -5.755721 7.973092 -11.037167 -3.9434137 4.275835 4.1019354 -2.3625906 -3.4780524 3.480036 3.560297 -9.426544 -4.468889 4.8313866 6.48412 4.5214386 -3.1964607 -2.1124172 3.7869637 6.280006 2.94153 -4.030567 -0.9245957 2.4292977 -7.3173966 3.0350242 3.970604 -5.702251 1.0790278 11.748783 -0.7340689 1.1116166 4.270904 -3.791252 -2.9770331 7.7127666 -4.9981537 1.547428 -6.017154 8.311444 -7.4870396 6.178741 -0.88274145 2.9757535 7.2717886 3.674982 -2.72476 6.6801 -2.4283519 -4.414813 4.325415 14.54652 8.37514 10.792114 1.6641976 -4.1661863 -3.6847384 -4.057583 -4.604261 -7.861736 -2.8778343 -1.1703746 -7.2803574 4.03967 0.58504677 8.632511 -2.5675635 2.2178597 -2.9915268 11.611187 0.41187018 6.0340486 -2.3814018 1.7280873 -10.251743 2.728581 4.880789 14.156011 4.3718414	Pentetate(4-) is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(3-). It is a conjugate acid of a pentetate(5-).
86289612	-5.181622 8.645433 0.88550425 -2.4008288 0.0018743575 -22.609327 -5.662528 1.3906183 7.785858 4.34734 6.227109 -12.707891 -7.932872 19.463816 10.423193 -2.7183979 9.088273 -5.8750343 -30.345947 13.036049 -8.437576 -15.416785 -6.096069 -8.859509 -6.2315626 2.1544557 -1.3041031 12.0522585 -1.026057 -6.6529655 1.5637971 -2.4226015 7.3896685 10.175113 14.002649 3.786407 -2.902667 8.447647 2.3407543 -1.9653466 -9.614952 3.6349509 -3.499438 -6.491355 1.0215952 -3.4219658 7.830024 -0.5012697 1.5714693 21.140532 11.450598 -3.264894 10.330007 3.955089 10.275081 2.194965 -9.802167 0.92363757 -7.061006 -1.7040678 -0.6524919 -7.559573 -3.0271394 4.4872823 -3.3744192 -1.0539632 4.4448256 6.8743653 -1.9055005 -2.678612 3.3557112 1.748379 -7.1577754 4.475374 -2.2172725 -8.3877 -18.795986 19.552486 7.6217732 9.051904 -5.751152 -10.5723095 -2.5922534 1.3041366 4.331511 -2.3849204 5.8155985 -1.416287 14.579898 -7.1003876 -2.631177 -7.621249 -0.97786164 -0.45179522 1.0374774 -2.092192 7.3766656 3.4678845 -3.198484 -2.8146348 5.373353 -8.71735 -16.500896 -2.5509603 13.436831 5.331323 0.6007349 -3.2873082 4.201191 1.6844023 -10.209223 3.3689156 1.0556782 -2.9080389 19.419107 -11.109301 -1.5786872 1.3993256 11.426478 11.695737 11.635371 2.1494367 -12.935758 -5.6760764 11.727006 -21.106096 15.9468355 11.693001 -14.281409 7.0695896 2.5211537 4.2958307 -16.033539 12.043433 26.086405 9.664151 2.7394915 -7.045912 12.7492075 17.946894 -8.484805 -2.658194 0.17964873 7.5366144 25.948082 -9.509849 -6.7729316 12.101355 -15.608532 1.5696403 15.892346 -0.6782185 -21.302767 5.112787 -4.885564 6.218787 18.906916 6.501131 12.638324 -12.044734 -15.356055 2.2884095 -6.5833592 -3.417121 14.64609 -5.386094 30.550728 10.333916 -10.129286 -5.0264707 6.2611876 11.019716 11.555318 -4.381925 0.21161503 -0.8666114 12.148338 8.887943 -5.124435 2.5201185 -3.5605602 -0.60944724 -15.667282 -3.9882038 2.8269675 -5.662177 -3.662998 -2.053967 2.8118746 0.3393888 8.721691 2.1880195 1.6378136 5.9173493 -6.474558 3.6376715 4.2284665 -2.2782526 -0.72357047 -0.4198404 3.2213392 -8.980109 5.2687855 12.90067 3.6331232 -0.29933602 -3.3840265 -1.5750399 5.5460467 8.357808 -0.91005075 5.006064 -5.0041986 -2.8605924 -0.1686646 7.5102534 -1.0394522 7.197123 1.5984887 -8.419896 0.45263666 -12.307738 -5.480367 3.8181415 -8.3564825 -8.92657 1.6232867 -3.3616068 5.9428153 -3.6206036 4.8150597 11.463728 6.001482 0.16311753 -6.380739 -0.8595943 5.271257 0.872741 -8.762154 -6.7284904 -2.564439 -9.347723 -7.7876377 -0.88773745 8.4391365 0.008331859 5.804746 -5.0568066 -4.649121 -1.138267 3.5220904 8.257133 0.33083534 5.841056 1.1622252 5.8368993 3.4818876 -16.193413 -3.7437234 -4.0666056 -6.4184976 -7.8672566 -3.1703477 5.4972095 -7.044844 -2.4794698 2.5771854 3.8698132 6.832033 5.343816 4.817144 -3.7715364 0.5745152 10.68284 21.506166 8.110072 4.91561 0.91713816 7.3642545 3.3760426 -9.010546 -10.139681 -4.6185446 8.066556 12.281213 -10.723755 -1.49085 -4.514214 16.07089 4.730555 2.079018 -2.8177521 20.050474 -4.7343254 6.075561 -13.749477 0.47868294 -5.0906434 7.297192 7.5492415	7-O-methylvitexin 2''-O-beta-L-rhamnoside(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylvitexin 2''-O-beta-L-rhamnoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a plant metabolite. It is a conjugate base of a 7-O-methylvitexin 2''-O-beta-L-rhamnoside.
71581142	12.087397 25.594606 8.507402 -14.895205 6.7612844 -27.668276 -9.883665 19.271852 -5.1218257 20.196466 28.564747 -20.89764 2.691902 6.3937073 6.041739 -14.964288 7.56699 7.8836203 -41.29486 11.415777 -22.85258 -18.913197 -16.719824 -28.978542 -20.963394 16.203451 5.3809414 28.809568 -14.524437 -20.530313 -0.40572873 -8.890963 -1.071512 19.973032 31.597542 16.039267 0.7339474 32.556885 -1.9120919 12.6658535 -12.121695 -14.16539 -5.575613 -9.748694 -27.487482 3.6097677 6.3921065 2.3802524 -6.7481728 12.65906 31.441723 5.4132733 22.238136 17.292114 21.990545 -14.696824 2.2184153 -2.3395653 -7.756434 -16.165735 5.061691 -24.101864 7.300755 27.958685 4.2392006 0.22330916 7.6627207 0.21052259 10.294671 -8.108235 3.3867002 3.008279 -23.18241 11.602669 -3.5138369 5.8505626 -19.5209 16.287394 10.104769 7.4516807 -14.545891 -10.375648 1.5477512 19.06846 4.8484445 -2.5233483 13.010512 9.216148 28.866863 -18.272306 -0.6636744 5.8369856 16.244759 -1.1012188 -9.208183 -1.7611197 14.603226 -0.9645403 10.351942 11.674868 15.201383 12.55367 -16.379349 -1.7885611 -14.023605 4.898412 2.2680387 -0.37458366 14.4974575 31.084887 -23.699205 0.77988297 -23.809996 -6.947625 14.633713 1.9167554 -9.889777 7.320763 22.137995 24.417902 36.28614 -0.4996504 -24.218699 0.16010879 20.794764 -44.89484 36.85082 30.577057 -4.7057767 31.511312 25.943367 -11.325889 -20.79812 20.975056 32.584515 -3.4326863 13.941437 0.96022046 39.328064 17.122454 -6.3385468 -5.019871 7.271838 21.437735 37.37521 -40.253838 -9.896513 38.819782 -31.7335 1.9696772 15.298509 -0.27524203 -31.874565 4.3636518 -10.688281 8.240101 19.009384 31.202312 39.46227 -12.428421 -25.191982 8.708705 -23.595163 -17.972198 20.978706 -9.072093 28.42578 24.55249 -22.063444 7.5389824 9.097854 20.990068 8.729195 -4.011287 0.34949926 -5.197678 37.674316 12.772907 -11.18955 -16.151834 2.229696 3.0121424 -11.399201 -3.043723 20.623434 4.694188 -6.5094485 -4.4131703 9.917279 9.922761 15.571643 26.97783 0.37797177 -4.4306703 -5.7561555 9.811405 6.821104 3.6123111 4.911931 1.7154133 -12.753385 -9.61885 14.250396 17.518785 6.774168 -5.138559 3.5982175 -6.7971697 14.823863 10.323647 -3.954525 4.6030087 9.131142 -9.436688 2.1728458 5.9094415 -6.389589 0.70342064 21.76837 -5.9725394 -7.540126 2.761139 -16.097773 11.329287 -37.954105 -4.8470635 -12.66039 -3.0501552 -6.0888243 6.543438 1.9915571 14.753369 -9.005495 -12.69179 3.9676228 2.219372 31.820358 -6.8060784 -9.533952 -7.971373 4.618131 -3.6503687 2.077841 -10.163352 13.352772 5.819012 3.3096404 -7.053817 -8.331215 14.0226555 22.987564 7.387192 4.5365086 2.4899855 1.9018371 2.0163746 15.109684 -25.11428 -16.045233 -11.434329 3.5006213 -14.024301 -5.969034 -8.948942 11.870875 -2.8194666 10.746711 -3.8917387 20.324362 -9.288028 -7.742785 2.4088438 14.116259 2.3896458 18.743132 21.131401 -3.3978148 -13.664881 11.426833 -3.3072107 -5.596158 -2.8936741 -14.314884 0.13973755 23.144615 1.0758268 1.7102458 -12.000692 15.832589 5.0576587 23.490086 3.7600832 20.204735 -5.946866 10.177144 -19.606627 2.8418212 9.640037 7.9696527 11.106569	(15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA.
13755	-0.78284264 5.047765 -3.3583293 -3.6939194 4.050327 -6.3099475 -8.443773 3.6304944 -3.5148041 3.7765825 7.4041114 -6.64704 1.5453528 6.114989 3.9647415 -4.3072324 0.36658514 0.24922499 -10.396066 4.4920487 -5.8411098 -0.84849393 -0.7629146 -5.673327 -1.1428518 -1.5761051 -0.6794756 5.4786987 -5.2266355 -4.4331646 -0.9080776 0.70076 1.2888372 6.340931 0.015427977 5.4754 1.7370914 3.5189402 1.5361795 -1.9066665 -1.261943 3.1402383 1.6786319 -0.289535 -4.352344 -2.9082165 8.374849 -5.001829 -2.2298408 4.1683445 5.6368117 2.1869786 4.381402 3.2552466 -1.4697076 -0.108906694 -3.1462314 -3.2361531 -5.209115 -2.052556 1.3402183 -1.1943341 0.21517542 1.6038686 -3.1884794 1.5388461 0.22802944 0.13444847 -0.7868975 4.760953 1.2546718 -0.5061656 -2.9091885 1.1123126 -3.197424 0.8040831 -5.932458 5.7612176 7.7825265 7.7296963 1.9811639 -3.3852963 1.5685719 2.059883 -2.686127 -0.18324757 -0.37283146 1.3541126 8.313186 -2.607496 -3.3328128 -5.944106 -1.3671966 1.892924 1.3022324 1.2131946 4.246608 -2.9678488 -4.1217837 2.5997624 -4.155445 -1.316094 -5.5250316 -0.6048371 2.5009573 0.73628765 0.66380876 -4.3514695 1.2653183 4.1407094 -7.7278934 -2.7235672 -4.336217 -3.9578571 5.4314837 -1.6007731 4.2473974 3.307695 0.051029965 7.5734277 3.5040927 -3.3422055 -6.1813583 -3.5611413 8.452761 -4.0290194 8.394743 3.8102963 0.7372339 3.6535096 6.291929 -0.16394569 -5.752768 5.266686 5.6821556 1.1857454 -0.57722783 -4.299552 2.7316818 5.0487895 -1.8619543 -1.3027139 -0.20109102 2.074892 9.491862 -5.607534 -3.680699 4.7986374 -7.138769 0.9467554 9.175806 -4.4550476 -5.822169 0.3080716 -2.369569 -0.7560857 2.3741758 0.9888116 2.411133 -6.354523 -0.8371706 -2.1306398 -7.584671 -0.06477194 5.770606 -4.476858 9.33568 4.2498107 -3.7485557 -2.9041808 2.4382346 -2.4945712 7.078401 -0.5376024 3.2991772 -1.8151872 6.4000564 0.9566659 -3.1715796 0.16809803 5.4469967 1.5780998 -2.1371784 -1.6743033 4.4862947 3.0281405 -4.2954197 2.7496126 -0.51856863 0.0072878543 8.489994 -1.0961943 0.025383577 -1.8210047 -3.0377603 -2.99498 1.0658027 -0.7507434 0.24549462 -2.3433344 -0.022526681 -10.881106 2.0198445 3.7213788 0.40653986 4.153317 0.16104376 -1.3092881 7.9872007 4.513129 -3.8211474 7.5051436 3.3988013 5.507147 4.532705 4.879258 -1.5653274 3.9661138 -2.6217022 -2.0993352 0.76139253 -10.460228 -8.622626 -1.1179844 -7.2140756 -0.6813764 7.132224 -3.2747128 3.4136798 -1.9620594 0.26614493 10.33977 1.1316545 -3.3655987 -1.858191 3.7209566 1.0205628 0.86609596 1.8356278 -0.45042962 1.9572629 -4.1424527 -1.661901 -0.3292063 -2.5569391 -1.6141231 7.4717383 -1.6809824 -2.8339577 2.2172103 0.50203556 5.076295 6.412897 -1.7271446 -6.6231594 0.15772077 2.9865518 -4.2514853 0.70701635 -6.1505823 0.545594 -1.5650198 -4.597021 4.8510556 -3.4404082 -2.3485205 -2.327772 3.3974707 0.54923487 5.903602 1.7976538 -0.97982514 2.687291 6.6624827 11.082437 -5.979034 3.207024 2.038271 3.0746565 -0.39879197 -5.199149 -7.233822 -2.5469043 8.067131 5.426113 -3.1777685 6.387422 -1.9662421 4.067839 -2.0839083 5.131398 0.036089376 5.862406 -2.9472885 1.8506749 -3.8843422 0.6128443 3.6333158 0.11316012 2.4456036	Sulfaethoxypyridazine is a sulfonamide consisting of 6-ethoxypyridazine with a 4-aminobenzenesulfonamido group at the 3-position. Generally licensed for veterinary use only against bacterial infections, such as fowl cholera and salmonella infection. It has a role as an antibacterial agent.
129626742	8.288733 6.947078 -0.059102215 -4.976838 -1.9128251 -4.4695706 -2.841041 5.9290304 2.3554008 8.841472 11.225065 -5.4708533 -0.13657707 10.009481 3.971505 -5.0822186 8.601445 -0.7809415 -10.760174 3.2652848 -6.6183105 -12.177045 -9.35364 -1.8332961 -9.514627 2.0071151 -0.8316633 14.267324 -4.210232 -7.7717595 -1.0472646 1.1705811 -1.0187064 4.836602 11.9151945 2.5251014 1.374605 7.2002616 -4.813521 -0.72069895 -5.3613667 2.0003662 7.879342 -7.4227257 -5.3042736 1.0523548 4.8040085 -2.5159523 -2.42776 1.1980573 11.214618 -6.889969 7.8766136 3.1370704 6.9229865 2.6896677 -1.4788568 1.4054217 -5.4517307 -2.7331939 8.242811 -6.976 -0.24775048 11.253611 -2.004524 -0.095155194 2.6103077 0.60216093 6.1387897 -2.8973825 -2.09445 3.536114 -11.665479 0.20921105 1.8410761 -2.1040077 -5.4067063 6.8172646 4.310167 2.1610923 -3.981505 -3.2157364 -1.2346307 3.1957629 0.28259662 -2.933711 7.5904474 -1.8493233 11.590761 -3.3634856 0.29056862 1.4154592 1.3777018 0.58088356 -4.472354 5.2265873 6.1813254 1.393487 1.1226497 -0.87394434 5.155863 -5.1959424 -7.5652885 -1.3525879 -1.2686918 2.2717407 -3.2360044 -9.644955 1.5709788 10.095344 -9.748674 2.0382411 -2.4819965 -0.28682184 7.7643147 -1.7008446 -1.3156457 -4.213578 6.283357 7.885963 8.563429 1.8083576 -6.2223854 1.0213268 7.18741 -15.41361 12.107692 6.2631016 -0.43726102 11.221074 4.7782264 0.6199746 -11.425649 4.617496 10.825424 3.1774857 7.3171067 3.1858945 13.911266 8.870568 -4.0773053 -0.37037137 -3.060824 5.625877 5.2844954 -13.777379 -2.5156171 9.920163 -9.096223 1.5963949 -1.7294014 0.24753156 -12.663096 0.8612962 4.2747507 -0.32165334 7.076357 11.086746 10.440296 -5.4396877 -6.779385 4.2643113 -8.418573 -5.54872 -3.4636452 -2.8991368 7.5031247 4.2065835 -9.497898 -1.1646781 5.4438205 9.793006 0.26861504 -0.112706125 -5.1675096 -5.6789317 5.373022 7.2462187 2.5084674 -1.3478879 -2.9920032 4.871092 -7.1914144 -2.4897285 4.2557044 -0.5470397 -3.9965658 2.3967292 1.2459714 1.5380275 5.515686 11.119425 3.8842087 -4.1895256 -0.47928274 -0.7606302 6.7053056 -2.81042 -2.3212783 3.0178235 -3.505392 -2.3564658 7.5776105 11.04697 2.4879754 4.39736 3.0984614 -0.009076998 5.3187647 8.226768 -2.0099697 -0.39767712 -3.5560684 -5.96511 -0.0015938655 -0.5481578 1.3790449 0.0696605 7.030154 2.0239866 1.6533995 -1.6370103 -5.7297544 1.8812643 -3.770513 -6.8527036 -1.9539065 0.73207545 0.47108805 2.2524674 -1.5581565 3.7217903 1.8640021 -6.3994975 2.8730705 0.96540105 6.871336 -4.2788587 -1.4205087 -8.282172 -0.6156225 2.2409952 -2.6456516 -3.1503747 -0.113345265 -0.7116657 -0.31602803 4.716045 -1.0406072 -2.5425742 1.7842703 1.3542824 0.78123844 0.02492088 0.8020005 5.7091923 4.51919 -6.402728 0.4512338 -1.8085519 -4.626173 -1.1404691 -4.0318213 -2.4374259 0.26770735 -2.3449922 1.0255461 -1.0627056 4.1811204 -3.7560627 -1.4546407 1.3509287 3.5220041 2.1634836 7.1806054 1.1950772 -0.923195 -4.0479836 -0.1594753 -1.1469667 -5.1911693 -3.172699 -6.470417 -0.17679766 3.0593863 -6.972083 -5.5055857 -2.293771 7.460331 3.12464 6.7990294 1.1889553 9.563397 0.89836717 -1.4251993 -10.242084 -2.0230606 2.8092625 2.7718997 7.3182297	(+)-kolavenyl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of diphosphate OH groups of (+)-kolavenyl diphosphate; major species at pH 7.3. It is a conjugate base of a (+)-kolavenyl diphosphate. It is an enantiomer of a (-)-kolavenyl diphosphate(3-).
10316213	-3.9708238 2.6613898 -2.2708063 -4.097847 1.8131596 -9.367907 -4.898799 1.7808485 -1.0508997 0.80658823 9.596367 -9.789106 2.173149 14.337551 10.045798 1.7485797 6.491562 1.1305463 -13.828688 6.6607733 -3.4896286 -7.1949472 2.8201127 -7.4069123 3.5377092 -1.4396224 -0.67532766 10.580257 -3.521816 -1.5230359 -0.30736274 -0.660617 5.3131595 5.2699156 0.3353828 5.15684 -0.0015744716 1.8925078 1.757289 -3.3926742 -1.668074 2.3050168 -0.6765655 -8.887193 3.2820127 -3.4250011 11.153528 -5.75621 3.7923295 10.111422 7.0299726 -0.16002944 3.7948685 4.682389 -3.239437 3.8821075 -9.703531 -4.1676254 -4.2694287 -2.5462205 -4.7524853 -3.6894183 -2.602271 2.238402 -0.46627855 -2.8307114 1.131348 2.0674253 -3.6639252 8.161987 5.6531415 -1.7909986 -0.00095660985 1.4733094 -3.3639061 -6.3862586 -8.586728 12.883916 10.566834 9.508848 1.9581001 -5.5020027 -0.814785 -1.4278599 0.9872824 -1.9338253 -1.3630756 -4.8827486 13.112291 -4.0408006 -2.2127385 -9.057842 -0.46511304 -0.014714226 4.1754293 3.1635964 1.9580588 0.86897206 -6.994954 0.67618763 1.262326 -10.048113 -9.780947 -3.076719 7.003187 1.9476312 -2.6670446 -5.4446425 2.8397272 -2.7697725 -6.097824 -3.3936257 -3.3761492 -0.8115723 9.404219 -5.6669416 2.0633578 -3.0282257 2.1210673 8.184005 5.081245 0.8368553 -7.042775 -2.0523632 10.7379465 -7.18555 5.079812 6.33963 -6.839548 1.6935854 2.5021486 1.9150362 -10.536312 -2.038452 11.9829855 8.233315 -3.6695356 -5.1812587 5.477616 8.273732 -5.17893 -1.9561954 -2.960033 5.1997166 12.150665 -9.566964 -2.9478543 -0.6116481 -8.270564 2.5238917 11.913951 -4.859083 -18.778505 4.821786 -5.4340467 4.936968 7.7722244 1.8070844 -1.8804446 -9.719512 -3.3530264 0.7196137 -1.4121698 -3.6204495 11.213701 -4.4274554 14.507166 5.9272194 -2.3484147 -6.2218523 -0.3992042 2.190363 7.9510946 -2.9031324 2.654146 -2.020824 4.853093 0.7518125 -5.4704275 4.6356826 6.2883887 -3.282606 -11.588542 -5.083641 5.098481 -3.7772145 -8.023685 4.325847 -1.533219 3.1889267 5.7002816 -1.0492902 1.8178427 0.04325494 -10.06531 -0.5301688 5.4280615 -4.0212355 -1.757144 -2.6765242 3.5695715 -11.114997 3.8879962 2.7876234 -1.3674935 -1.0576674 -2.0905054 -1.9704373 7.2324796 2.3613124 -2.652122 9.341214 -0.42314184 -0.9977989 4.8094754 0.2400774 -2.0688748 6.1335044 0.2202465 -5.4974794 3.6354287 -10.184839 -5.984371 -1.1408241 -8.627472 -2.0317452 8.911294 -3.1398735 2.2246325 -6.8831725 5.8185363 11.201371 2.712594 -3.134981 -5.557053 0.17061746 -3.9417953 0.5734658 0.21648124 -4.351845 0.1344336 -6.9313664 -5.8632364 -0.27688193 2.962976 -3.0438776 3.350961 -1.5453169 -1.7193633 2.9502478 0.2628237 8.112753 4.437678 1.4042623 -3.7014136 -1.6803958 2.22526 -8.364077 1.4816368 -6.208735 -0.5808878 -7.1876793 -7.946368 5.0283365 -9.002962 0.014385 0.0667443 1.6737013 1.1453553 6.503092 4.9638805 -2.900206 -0.41128623 13.914136 11.011599 -3.1665332 6.5900636 6.714434 4.209164 -1.0677279 -11.418498 -9.12704 -6.778955 8.038676 8.051634 -7.6855483 5.2465 -0.31415588 8.706185 2.0827527 0.17902896 1.4629426 8.145259 -1.9170759 2.5830781 -5.376683 4.007517 -3.2991996 3.555969 5.191577	3,3''-dihydroxy-6'-O-desmethylterphenyllin is a para-terphenyl that is 6'-O-desmethylterphenyllin substituted by additional hydroxy groups at positions 3 and 3''. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a Penicillium metabolite. It is a para-terphenyl, a member of benzenediols and a member of guaiacols. It derives from a terphenyllin.
70789015	-8.4695015 10.892003 -18.807398 0.6096204 -8.926602 -10.024666 -1.1784827 2.7217064 -3.6801195 4.1629534 -5.8396873 -30.827234 -3.1503928 7.3125563 -11.666784 -4.5243154 -1.3924052 2.8456373 -24.858866 1.4315554 -18.086155 -13.259267 -9.684977 -19.26723 -13.227761 11.78336 3.0301106 23.596685 -12.743148 -14.802026 1.340421 -13.233555 -0.5440798 19.38598 20.747936 9.760032 -15.562069 3.4889126 -15.192146 9.279712 5.456012 -4.29859 -8.941685 -7.661537 -25.63722 -13.382844 1.723876 13.927364 9.541106 16.832493 8.63781 0.22798619 9.262438 15.402244 1.7880224 -5.1933184 6.910997 -3.8047285 -1.8276714 -8.757557 -5.3343215 -11.502962 7.3237987 24.531197 -6.977927 -2.8073533 22.052826 21.351892 3.2742743 -7.4528465 -1.5506132 14.3939905 -20.92809 -10.429832 5.143898 -13.329823 -17.34608 23.67359 15.206927 20.082905 -2.1484265 -8.135949 1.4919977 25.72048 5.676891 -4.904081 8.132601 0.61118436 30.925287 -20.181425 -3.6812572 -0.45220768 4.4686403 1.4260387 -11.024242 18.261106 -0.34086907 5.788773 -3.696512 4.210319 -2.1030478 -7.142744 -21.276268 -0.76201487 14.292299 3.2266808 -2.069703 -2.962207 -3.191837 27.65474 -12.7234125 -12.56984 -25.074408 -5.0433884 11.044629 -3.3007848 8.949817 6.0674176 11.281618 24.7721 11.655318 4.5494304 -22.233772 -3.5222785 13.675609 -30.320288 35.196495 17.920118 0.7808559 20.34286 32.934307 -21.596922 -18.893402 13.522734 26.204077 -1.3846498 11.62161 10.565477 29.278214 15.611356 -11.772453 -10.154639 -7.156231 21.146143 24.628878 -20.124899 -11.004738 18.12986 -16.92131 -5.6420536 -0.18362229 -4.5806093 -42.051086 8.814646 0.6953042 -10.710119 24.426168 13.280469 20.250917 -17.12281 -17.239267 9.69996 -26.928719 -16.294073 6.848007 -7.846488 24.61808 21.336447 -13.636005 -10.686247 -8.159746 24.091982 9.296989 -3.527193 -8.835149 -16.24797 14.205138 30.23494 -19.735786 -12.879133 1.5017859 -0.028196186 -11.491709 -6.7472305 19.391048 -5.0379095 -2.5507605 16.580992 19.237474 12.811958 14.5888405 25.483744 4.618795 -8.170676 -4.600091 5.8711896 8.041513 13.409675 6.8262873 2.7238004 -7.1043143 -12.1236725 11.351548 25.166622 -0.39516455 -0.5674145 7.174664 -11.939838 1.9205201 0.6567257 11.051839 -2.2199252 6.4752636 -11.764398 10.684039 5.7195415 -2.1084347 -3.104587 -1.2692491 -3.2646053 4.812085 -18.236576 -13.530939 4.275646 -36.583202 -8.75956 -3.3882926 -2.8698235 -15.576596 5.873909 4.05295 8.999614 -4.116158 -6.3993874 6.0497518 -5.091385 20.243332 0.077423126 1.3544915 -5.3931546 -4.4644175 -7.8629656 -1.5706242 1.2056671 6.3104825 -6.483418 2.9563208 -2.9461458 -4.8410535 0.6912278 28.890583 6.5534105 -12.96583 12.151875 -8.716334 4.8091235 17.18044 -15.116564 -9.083983 -2.4270587 -1.4567993 -15.5392275 -20.20429 2.8282669 -6.310401 6.8002534 5.04312 -3.470312 15.006928 0.7889568 -1.6896245 -16.844425 -7.463639 12.055139 12.624104 -1.8668559 7.3193493 3.5198042 -0.47680673 -19.82546 -33.99162 -3.675118 -9.516649 8.7980795 25.689562 -9.328067 -12.987067 5.2731123 28.111664 5.9870424 10.102321 -7.792937 27.983784 -12.85825 -4.097963 -21.986713 10.149097 -8.29044 -1.8142376 12.231747	Surfactin D is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-14-methylpentadecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone.
542172	0.4911739 1.7272829 0.1423658 -2.8608875 -1.6979558 -0.4626224 -1.6689774 2.02002 -2.2935467 2.555945 1.6779103 -2.7819242 0.87053686 1.3502164 -0.4860621 -0.49658722 1.4166069 -0.25787023 -3.1949053 0.58354104 -2.6921792 -1.2990067 -1.5226368 -3.9755483 -2.1096363 0.52624404 0.61279696 3.9888585 -1.9507287 -1.833591 0.45429644 -1.4920558 -1.6465781 2.43793 3.8246753 1.9204724 -1.48402 4.021865 -1.9656032 1.7598578 -0.28728896 -3.3854947 -0.039546162 -0.47404936 -2.340077 -0.5484479 -0.4884359 0.47254962 -0.53216434 2.887455 2.4270399 0.31181145 2.4050088 1.943422 0.9772745 -0.62827754 0.81175745 1.4166591 0.46614468 -1.2775555 -0.53102344 -3.5235887 0.4950726 5.873211 1.6693501 0.35934547 1.0025394 -1.0621836 1.6741326 -0.98254657 0.8871261 0.8015304 -2.0147042 1.6056107 -1.0817399 0.30485547 -1.8074026 3.0413575 1.7621171 2.0342548 -2.7591906 0.39381334 0.4148444 2.7749045 0.9682936 -1.2835693 0.6517746 0.5326034 4.8260717 -1.6545705 -0.85611534 1.9447219 1.6930428 0.023089752 0.1105261 0.20637108 -0.1848511 -0.4227746 0.76685965 2.0203848 2.233394 0.59347284 -2.2792768 -0.9345249 -2.4800444 1.3968614 -0.58349276 0.72698593 0.94433254 1.8787811 -1.6019982 -0.6608467 -3.7705002 -0.47889143 -1.3970993 -0.85111666 -2.0630403 0.82908225 2.1151938 3.322953 2.5442128 1.6784084 -1.2086854 0.17279682 0.558589 -4.1005373 1.5794542 2.74741 -1.6323003 0.46653482 3.2721488 -3.0371234 -2.6907024 0.8015152 1.9745342 -1.8579066 0.113833874 0.78173476 5.0617456 -0.009369329 -2.8084366 0.047198966 -0.11459574 2.026736 3.1065702 -4.9962425 -1.3734 2.8813574 -3.8006334 0.88183975 -0.8866812 -0.69771075 -4.1789036 2.8641248 0.7462679 -0.15249348 0.4949694 4.3650093 4.6137943 -0.7276171 -2.5507202 1.7356633 -0.81382406 -2.9313915 1.249642 0.87009966 1.2907622 2.4530988 -0.39267057 2.0035157 0.015455857 2.7480888 -1.2216883 -0.96668744 -1.02968 -0.70358866 4.6078973 1.5585773 -2.9929006 -3.300453 0.85748017 0.25911257 -0.90105563 0.63809067 3.6451678 0.94496286 -2.512345 0.03662415 1.8726712 2.673723 1.8427328 4.3864007 -1.1153479 -1.080889 0.30173048 1.2214617 1.8152598 1.6905478 2.3625498 0.98396313 -1.6352232 0.26768297 1.9843197 1.2753197 -0.37131655 -2.7093682 0.21145265 -1.3695753 0.587767 0.27745372 -0.47109538 0.7897545 0.2021715 -2.7215648 0.17961174 -0.92571557 -1.0386863 -1.1403618 2.9427052 -1.123532 -0.9015713 3.0227838 -0.7756261 2.5483072 -6.595498 1.3030283 -1.8189083 0.49394214 -2.146813 2.0806239 0.38707146 0.1304776 0.30248657 -2.4183695 2.0356815 -0.77897936 3.1075158 -0.39043337 -1.4695511 -1.5324873 -0.7267574 0.14842281 2.4678411 -1.6148657 1.4829574 1.37839 -0.6012739 -1.2717369 -1.6740078 2.158095 1.8327907 0.61643416 0.19906697 1.0068023 1.2593601 -1.5419005 2.9156265 -2.542569 -1.514737 -0.38763544 0.7433702 -1.0034964 -1.4077488 -2.1497035 0.3278437 1.3604121 2.2785778 -1.238926 2.585357 -0.5061198 -1.721838 -1.8218045 -0.662295 0.72728664 1.2990355 2.0671206 0.42604077 1.4216003 2.1312802 -2.4870527 -4.1242895 -0.05488412 -1.9027107 0.5759759 2.7745295 0.029227555 -1.4766129 -1.0299771 2.667823 2.1666813 2.251287 1.1527028 3.352634 -0.55066925 0.13891624 -2.4591017 0.987187 0.48143655 0.19064462 2.0890872	7-octen-2-ol is an olefinic compound that octan-2-ol carrying a double bond at position 7. It has a role as a metabolite. It is a secondary alcohol and an olefinic compound.
13569	0.1893785 1.5992854 0.67719984 -1.3689656 0.9446848 -0.48680645 -1.3970996 0.41863126 -1.7320257 1.3236575 2.084725 -1.72253 -1.0211692 -0.4834329 -0.28984898 -0.5035501 -0.16582403 0.4541153 -2.7519362 0.74367374 -1.7877258 -1.6637203 -1.2209499 -2.4401975 -0.7760625 1.8729107 -0.5495506 2.1039264 -0.06897557 -1.5259044 -0.23097384 -1.5580173 0.25413162 1.6050076 1.7466516 1.2935473 -1.0984787 3.3381438 -0.35401368 0.79866636 -1.5393686 -2.5908704 0.32823598 -0.59831285 -1.4338433 0.5106032 0.10398866 -0.09661791 -0.20737244 1.7391175 0.5684401 0.35015684 1.8841995 0.796685 1.2667663 -0.15663618 -0.11367954 -0.033404432 -0.75811106 -0.9448518 -0.6883581 -1.2829531 1.3716459 2.5654807 1.1268562 0.19564772 0.20147304 -0.52708554 0.20973808 -0.32940483 -0.021069847 0.66005224 -0.48146456 0.8221886 -0.51125556 -0.3017099 0.85094035 1.9225163 0.8538514 -0.027576663 -0.79363644 -0.4844502 -0.021105886 0.50401217 0.43176144 -0.37202844 1.1347647 1.3667611 3.3574882 -0.4715075 0.5275713 1.1317254 0.9187496 -0.43716115 -0.8269592 0.26860744 -0.6844437 0.5442181 0.78897417 1.3674124 1.7384015 0.9629704 -1.9534998 -0.6140651 -1.353713 1.0967118 0.43867072 0.9911033 0.69882435 2.4222634 -1.3882614 -0.26197022 -1.2588121 -0.94512534 0.5339494 -0.63808477 -0.3553038 1.1774768 -0.19486439 2.0173578 2.2770991 0.3081018 -2.4235034 -0.11945681 0.37882775 -2.749271 1.942735 1.6407295 -0.025862474 1.5510435 2.4249992 -2.0560856 -1.8072183 2.428279 1.8672752 0.8370512 1.5866711 0.33052024 3.5337522 -0.20190398 -1.6776035 0.7915208 0.5126692 0.6171831 1.659615 -3.2919734 -1.6354529 2.9613748 -2.1358404 0.79925185 0.9672044 -0.025434721 -0.7539117 0.15308161 -0.8946117 1.0479821 2.6110055 1.3669719 2.5285897 0.17979163 -2.1070333 -0.042652454 -2.158193 -1.9493126 1.1549145 -0.08640857 2.7581782 1.8539212 -1.6809583 1.7945161 0.89380497 1.3682272 0.5694333 -0.4936033 -0.31501335 -1.1449692 2.7269797 0.8012668 -2.764198 -2.619217 -0.002077356 0.64842963 -1.6784141 0.1321718 1.4406168 0.9745803 -0.23919559 0.7212088 0.51586974 0.92235297 1.3816873 2.7738123 -0.62667495 0.80992097 -0.53628373 0.8639717 0.8748942 0.8265785 0.53732574 0.23491976 -1.0922241 -1.1908554 1.4241331 1.7002088 0.97818273 -1.5742927 -0.47231314 0.49396467 -0.5456157 0.55047137 -1.4559258 0.68969727 1.4494306 -2.7396452 0.67517066 -0.74314 -2.0024128 -0.7235434 1.098532 -0.542796 -0.22927536 0.3472212 -1.1261951 1.5274143 -2.842832 -0.34110236 -0.7550179 -0.6490953 -0.14691249 0.26097882 0.38227367 -0.027330961 -0.53930086 -0.064358376 -0.040143 0.5972654 2.4018915 0.34650084 -1.5786077 1.174268 -0.061132565 -0.70342445 0.2633012 0.35551605 0.57025915 0.096130535 1.1380833 0.082276314 -1.3631402 1.0198187 1.6707263 -0.0017852709 0.19999368 0.49199975 0.28329098 -1.9037433 1.4222419 -1.3339456 -1.4903373 -0.92342764 0.46651053 -0.9765188 0.17769974 -0.37599578 1.2914394 -0.5596968 0.85377693 -1.3621372 1.9602625 -0.5586169 -1.1963207 -0.68706864 0.81012404 0.2949216 2.4307094 1.623131 -0.6665698 -1.0386435 0.46283695 -0.6397946 -1.6292142 -1.2336979 -0.615108 -0.7153761 2.2059538 0.10138301 0.38287205 -0.44926405 1.3394581 1.2736205 1.1976978 0.9934058 1.2697983 -0.95069534 1.7260059 -1.2959173 1.287677 1.1451384 1.3309253 1.1864053	4-chlorobutanol is a primary alcohol that is butan-1-ol substituted by a chloro group at position 4. It has a role as a metabolite. It is a primary alcohol and an organochlorine compound. It derives from a butan-1-ol.
21672	1.1957814 1.5301971 -0.04781425 -5.3695927 0.17335904 -3.383512 -1.3211787 3.7043629 -3.8867033 1.9640491 2.4717386 -7.2100906 0.9355804 -1.0009291 -1.5440342 -3.416632 -1.1896049 1.7759553 -5.629878 0.23067047 -4.2914577 -2.689498 -0.4342577 -8.507811 -2.0011678 4.151525 0.60171086 6.3386636 -4.190746 -4.0161366 0.29648536 -3.4789276 -0.96009374 4.7712264 4.5581985 4.1031055 -3.5403576 8.079456 -1.3941424 5.2664175 -1.5850196 -4.811508 -0.50473136 -1.7374548 -7.3298526 -0.47538874 -1.6082352 2.4213498 -0.05577809 5.16177 3.9294925 1.9591719 3.0459092 4.6471786 2.4491584 -3.837076 1.3416939 -0.8624857 0.4595542 -2.3318589 -1.3673265 -7.8831053 1.8563856 9.002268 2.5332718 0.827213 0.6775163 -0.11416985 1.8159217 -1.0634164 -0.23925385 0.015331198 -3.85484 2.732186 -1.5091156 -0.6841742 -1.1109267 4.0104494 1.0369974 1.594764 -4.2932496 -0.77639675 -0.23691328 4.968696 1.9624081 -1.3833095 1.8676672 1.7033772 8.168527 -3.1383078 1.0263773 4.1196213 2.9003835 -0.475036 0.68809247 0.8118204 0.24612784 0.47112703 1.7902589 4.1644416 2.651184 2.3394692 -3.5270736 -1.0965543 -5.2465053 3.2486825 -0.21683495 1.5004367 1.1808963 5.693783 -2.8945336 2.1965787 -5.881841 -1.2243872 0.08204794 -0.69248635 0.25245446 3.4920964 3.2516162 6.753726 6.4969873 2.7906427 -4.6500473 0.1466383 1.7292293 -8.164564 4.8784356 6.943478 0.39903873 2.4143634 8.164073 -4.228787 -3.7454903 2.7048311 3.8197675 -1.5732404 2.321986 2.3370872 10.011977 -0.9111201 -4.8478513 0.8613948 -0.61875093 3.483965 6.4859548 -10.554675 -3.6759057 5.9033265 -4.7906075 1.483307 0.8601119 -1.0937091 -6.1399407 2.8109202 -2.0822363 0.93563694 4.2211585 6.7242327 9.007363 -0.48060042 -6.753981 1.4009304 -3.508695 -5.4947124 3.4496074 0.026485741 4.9097843 6.301381 -3.4520173 3.6554408 2.0946198 6.0883656 -0.9594885 1.3257778 -2.4622285 -1.3955952 8.890273 4.5033407 -8.388206 -9.499394 1.9043452 0.3098684 -3.5206277 1.6197327 5.6163993 3.222275 -2.4697516 1.1722728 3.211281 6.587482 2.4620836 8.377962 -2.0203094 -1.4008832 -0.3331844 0.3986651 1.3914156 4.4301977 3.4435534 0.84685713 -4.3826966 -0.22802976 2.5715113 3.8859482 -0.12362856 -4.9942274 1.4213754 0.14344224 1.1086472 1.0698452 -1.8911914 -0.5025406 2.4375825 -5.5984306 1.2299011 -0.8184372 -4.6835957 -1.6134156 5.4548984 -1.9470401 -2.4920552 3.2532656 -4.333386 3.6926415 -11.890102 1.5461373 -3.3226943 1.7655995 -4.514223 5.041507 0.25202593 0.9929457 -3.9465714 -3.4424617 1.845831 0.6743258 7.078657 0.19070458 -2.5226383 0.31135595 -1.5960497 -0.73637456 2.336762 -1.1824054 2.1414042 1.2891912 1.304754 -2.048663 -3.6467836 3.0441074 4.269206 -0.65250164 -1.2340629 1.4618804 0.18711513 -2.0826325 3.9109914 -3.642299 -3.9846435 -2.350281 1.1068223 -3.618421 -0.89915776 -2.069703 3.4610384 0.98516357 1.4174132 -3.9579666 4.9048448 -2.0415177 -2.8628016 -3.0832565 1.6551225 1.7335668 1.3072581 5.3286686 -2.2232847 -1.5639703 3.5284085 -3.129845 -4.7665105 0.2690646 -0.78577507 -0.6958125 5.517621 1.8677152 0.23692009 -0.39711612 4.419265 3.0805786 6.6225123 1.5482063 4.0715284 -1.5310605 0.5489083 -6.195324 3.0438662 -0.22249117 2.9391582 4.003996	12-methyltetradecanoic acid is a branched-chain saturated fatty acid comprising tetradecanoic acid carrying a 12-methyl substituent. It is a long-chain fatty acid and a branched-chain saturated fatty acid.
57113547	2.8570178 5.2369018 -2.1892073 -1.6395411 -6.077389 -3.5727777 -6.166202 -2.7717044 0.83831507 3.7319043 4.4076414 -1.635972 2.5977693 4.933579 -0.86136377 -1.4362632 10.67859 0.86532086 -10.148071 3.1261919 1.1470542 -4.989587 -2.510958 -4.744617 -4.873474 0.0620706 0.60342145 12.22663 -0.5654694 -4.257728 -1.831884 -0.29671592 1.6364249 7.23592 6.683423 0.77635187 -0.26999837 4.6126933 -0.5081289 -1.2094264 -2.6408083 0.14391649 6.358637 -6.5957503 -3.249426 -3.822837 -0.18691719 -2.6242394 -1.3989854 0.30940586 7.26396 -2.7650714 4.7540336 3.7644804 1.9254528 5.252135 -2.218151 -1.0874472 -2.305106 -1.7320513 0.5670147 -2.8751066 -4.3706346 10.173128 -1.3659266 1.1929746 3.106378 3.0756295 3.2352607 -0.19812422 0.9631379 7.3794665 -6.981948 -1.9853809 -2.473095 -1.8741612 -4.3460727 6.252953 5.341135 6.606321 -0.87943673 -1.4842545 -0.096258625 6.6701484 -0.4984602 -4.4491367 0.6852439 -0.57475233 8.495067 -3.196339 -0.042720675 -1.947155 0.6020091 1.9708554 -4.576126 2.7505898 2.1620574 0.66523814 -2.6147664 -0.59027255 7.170606 -6.75611 -6.231094 -2.4252021 1.1991622 4.5185943 -1.1600909 -4.43714 -2.8259287 7.436002 -2.1548252 0.6866495 -2.4522908 -4.288571 2.073936 -2.471947 -1.070141 0.9714724 2.7161272 4.6689863 3.7577395 -3.0962207 -1.0772543 -2.420931 4.4805865 -9.909318 9.410427 1.3356645 -0.4091788 5.500745 4.3969717 -3.9729123 -7.4366364 4.875523 9.248641 3.8208313 1.4992856 1.6772279 6.511691 5.5149584 -1.5552025 0.48479867 0.7190142 2.2842667 4.7532134 -9.720547 -5.5663667 4.951359 -4.0734324 -1.2080903 -2.2139602 -2.3984957 -6.1427164 2.0592823 3.1973908 -1.014379 3.12436 5.1773467 1.909831 -3.2915783 -5.474086 3.1145225 -0.29855394 -3.1287057 -4.9564447 -1.955242 9.7973175 5.88668 -6.076359 -1.4286 -2.1089282 4.7279525 3.1496148 -0.56996894 -0.05842994 -5.4055815 3.0005784 0.29390827 -1.2457907 1.5928142 0.8947056 1.6790106 -4.838185 -3.0734053 1.3050009 -0.5409889 -9.25511 3.2971902 3.2729764 1.1475285 5.6935954 4.7111063 1.059038 -2.9206626 0.7086888 -0.88984144 6.956974 -2.0369108 2.0916817 2.494438 -0.38896498 -1.1158746 1.9131272 4.4346876 1.6721262 0.20246413 2.1596684 -0.95372057 3.8561373 0.6835403 -2.3607638 4.3732867 1.4429615 -5.238692 5.2020545 0.8802981 -1.7202338 0.79845655 3.854385 3.4576993 3.1959355 -1.5910567 -4.0065145 1.9022881 -5.545885 -1.2375609 0.73218447 -2.4772234 1.2364688 2.168451 4.6564093 6.1296983 1.3635948 -3.6241388 0.33012986 2.9640799 2.586363 -1.7817538 -5.336167 -2.9956038 -0.086279534 -0.92834437 -3.6559737 0.91235936 -4.4929566 -3.6817977 1.568472 2.1786418 -4.4414206 -2.6032445 0.59953 0.9737344 -1.0769523 -0.6039164 0.60052896 2.1482055 5.3054376 -3.7310693 2.5065699 -1.7074957 -2.341442 -1.935978 -1.6141986 -2.72574 -2.5561924 -1.917299 2.770092 1.1491017 1.4705734 -4.2131844 0.3724417 -2.1196828 3.2029715 9.303006 4.8987575 -0.41377267 -0.978685 4.7398357 -1.681083 -2.9064531 -10.479298 -2.617824 -5.3129525 0.6488898 -1.0648489 0.77662694 -3.7505915 -2.0506563 4.528114 2.1505089 4.105 2.9763355 7.7884893 0.7082391 1.5449046 -6.757629 4.5755405 3.7090452 2.9855695 4.5212793	Chloroprallethrin is a carboxylic ester obtained by formal condensation between the carboxy group of (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid and the hydroxy group of (4S)-4-hydroxy-3-methyl-2-(prop-2-yn-1-yl)cyclopent-2-en-1-one. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an organochlorine compound, an enone, a terminal acetylenic compound, a cyclic ketone and a cyclopropanecarboxylate ester.
5425	-0.6408108 3.1620502 -1.1349733 -1.7745501 -2.350944 -5.3743253 -0.27966362 1.1978679 -1.1055291 0.09206159 1.9431309 -4.384123 0.1244328 -0.5802725 -1.1973472 -0.30390075 -0.7559291 -0.5820985 -5.9309416 3.1037607 -3.0523577 -4.091423 -0.9051793 -3.0241158 -1.7864237 0.8579057 0.6961896 1.0482975 -1.35822 -2.9362438 -0.22013983 -1.4860842 1.0863552 3.2338035 1.6813686 2.8868935 -1.3769953 2.1735168 0.11996755 4.202775 -2.4417698 1.1488794 -1.0147834 -0.9055657 -3.0255845 1.0865301 -0.24890593 1.1635017 -2.3372116 2.366121 2.6957653 1.539171 -0.8137748 1.6379148 2.3090103 0.9422104 0.418183 1.345104 0.29457715 -1.6381087 -0.6424664 -3.033821 2.5465417 3.7652874 -3.094767 2.0962174 3.0234644 1.6659307 -0.56743705 1.2040224 1.8772283 2.9969664 -2.7059858 -0.7010838 -1.8042682 -1.2761153 -2.1400352 0.49628413 0.100053936 3.3358557 -2.9768906 -2.3689537 -0.44022465 2.5215466 1.4332582 -3.3663201 -0.9639733 2.4458175 2.6706624 0.53281915 -0.5979561 -1.5325485 -0.8410003 2.766327 -0.41936085 2.3809485 0.5358068 -0.7697207 -2.816175 -0.08491734 2.386122 -0.04346118 -2.1462843 -2.530175 -0.043912545 -1.9526514 -2.6008413 1.6090181 -1.2911553 0.24110556 -0.38201752 -2.6254482 -1.8840234 0.13616154 0.8232529 -0.9087132 0.8156602 2.4481494 1.5933645 2.2649574 -0.02312608 0.37293392 -3.2858877 -1.1357805 0.12374951 -0.84097695 3.6656995 4.3873296 -1.7617425 -0.8267568 2.8089337 1.6970199 -2.940446 1.6278653 3.954201 -0.37619823 -1.1457292 -0.03350866 6.319881 -0.6217891 -0.68738616 -0.07282242 -0.07873669 2.3074794 5.393962 -5.079443 -2.0443797 2.1773317 -0.4924085 0.701405 0.6910436 -0.6878933 -3.5779245 0.97075033 1.3375666 1.8611155 4.5224586 1.8892028 1.9242758 -0.7148525 -2.904494 0.28247675 -0.33991647 -2.035969 -0.09564756 -2.932259 5.959998 1.4766227 -1.3906083 -0.35690388 -1.059238 2.2943225 2.1048841 0.13251951 -0.9897388 -0.17504407 6.516372 3.6772194 -3.0315201 -4.2553163 1.4315419 -2.3039691 -4.647756 0.8706917 2.710723 1.7822921 -1.4894551 -0.7223524 2.6047478 1.3397893 3.4317513 2.962601 2.3670309 -2.3640516 -0.55061156 1.0685446 2.2322705 1.1385989 0.09968435 -1.9861975 -2.7606196 0.6627054 1.1123235 1.3928967 0.3800298 -0.7309343 1.8265398 0.3890099 2.7920375 1.5830029 2.124589 -0.008272439 -0.3628655 0.9908496 2.3911452 1.0750155 -3.173037 -0.4694925 3.4417713 -0.34324676 -1.2596067 1.1968024 -2.0488183 2.4899983 -5.0339766 -0.007129103 -2.7744386 2.0754712 -2.6238317 2.4089491 0.84337187 3.216629 -2.6460145 -0.5255479 0.8475115 -0.24663426 1.098474 -0.44397092 -1.5021782 -1.4012626 -0.44217572 0.32914507 0.094681844 0.6521667 1.3080597 -2.4842489 -1.4979527 -0.97454774 -2.0766377 0.02409248 3.319257 1.4268116 -1.7821367 2.3520904 -1.1475786 0.396082 1.9705127 -1.9875635 0.9590611 1.4910483 0.07058808 -2.878215 -0.14508812 -0.52577573 0.08657431 0.43334424 3.1879377 -0.0100714415 2.2942452 -2.7576632 -0.2146104 0.1662764 0.29785997 1.9400017 3.558053 1.3047653 -0.75220525 -1.7128475 -1.275365 -1.0698773 -1.8897551 -0.7168491 1.0737896 0.8336933 3.3475013 -1.4734175 0.24096677 0.83746547 1.6560495 0.1191653 4.565213 -2.7960904 2.7139938 -3.2639737 -1.7906094 -3.6153753 -0.82915914 -0.20340489 3.154755 1.4982988	3-hydroxyaspartic acid is a hydroxy-amino acid that is aspartic acid in which one of the methylene hydrogens has been replaced by a hydroxy group. It is a hydroxy-amino acid, an amino dicarboxylic acid, a C4-dicarboxylic acid and an aspartic acid derivative.
45480641	-0.95595443 16.21668 1.4550436 -11.69694 -5.185321 -20.294136 -5.445339 11.831039 -0.9771136 0.81632173 12.564498 -16.727829 -0.9196736 10.666341 -2.352435 -8.497169 -1.3389881 1.0165942 -22.394596 9.787871 -20.85453 -15.336275 -8.483563 -15.372931 -8.119402 4.8646283 5.664911 11.689358 -8.088747 -17.034147 -3.867817 -12.347503 3.3271184 14.005627 10.326313 12.571451 0.47428924 9.639621 -4.921588 13.02198 -5.49654 -2.038999 -2.444582 -8.858819 -13.244014 3.2613075 7.203442 3.043353 -4.6050506 7.4602027 19.669876 1.6897784 6.0776963 11.952704 8.817612 -5.1068707 6.248212 -5.124259 -8.564075 -3.2667117 -2.7284918 -5.5252466 7.7866344 7.774651 -6.8584943 6.1632023 8.681049 4.4096317 2.3546667 0.7430744 5.772018 10.641513 -12.439192 -1.1817629 -11.627808 -2.446165 -12.160904 6.133708 7.319489 14.056673 -9.050619 -16.046589 0.065271355 5.2362084 2.9291441 -6.5462236 5.9165435 13.1998625 13.820195 -3.232148 -5.194851 -4.6567535 -0.3524458 4.630434 -3.6802232 9.671679 5.4181232 -1.8795875 -7.9440365 4.156544 3.8667443 0.244626 -14.200894 -9.809848 0.52037877 -7.726034 -2.681005 -1.6261785 -0.43648544 10.811914 -11.5262985 -12.349801 -11.8693495 0.38202503 13.05846 -3.2012393 2.5951395 1.5223608 8.655665 12.945305 12.581849 -2.2030144 -20.131363 -4.402297 9.880916 -14.055485 20.472445 21.764172 -1.02839 7.442065 17.656876 1.4327285 -18.13082 9.401246 20.835613 0.89887714 0.9497362 -4.395306 23.771141 6.6438437 -2.3107257 -6.963683 1.208876 16.489845 23.648924 -16.916336 -0.4097578 12.913813 -9.579087 -0.116519086 10.096938 1.0061378 -27.043196 0.43145284 -0.25411808 -0.45256957 17.531857 8.299161 11.377727 -10.2562895 -14.619082 3.9276927 -13.540936 -13.670509 10.049189 -16.139372 21.899405 6.0602503 -11.226047 2.8810172 -0.4311205 9.299696 8.635268 -5.3714976 0.58151156 -6.8654885 21.446712 13.573796 -7.0691843 -13.387627 9.461535 -2.8438885 -12.153231 5.378359 9.737827 -2.6465096 -6.1509147 8.302061 6.1303005 6.2058506 17.315607 14.8000965 2.418675 -7.1719337 -10.049859 2.133011 6.4799676 2.9601886 -4.9513063 -6.3336535 -8.307668 -8.646967 7.5668297 11.424803 3.2530777 2.2925358 4.529851 0.16963305 12.3033495 7.952361 4.247398 3.0915163 1.1006522 4.290652 6.872818 4.7315173 -10.272146 3.8433614 6.5010047 -1.1652315 -0.36007917 -7.0596104 -11.454222 1.6229713 -20.76282 -3.6294003 3.3151436 -2.3000913 -8.805498 0.06909867 -0.16168708 11.373196 -7.4057674 -4.901973 4.0339637 -4.6872897 10.479364 -1.0739906 -0.34563568 0.11074797 8.060638 -7.589144 -6.1915007 -6.676722 12.433137 -5.2580395 2.9995477 1.9435097 -6.027161 5.9376373 16.559265 7.9855194 4.091516 8.39066 -7.7768674 -0.24320948 11.946175 -10.261631 1.2540128 -5.3303223 6.89951 -10.99127 -5.497683 3.9818726 -3.271012 3.8221674 1.8786718 1.522921 11.030262 -6.7581224 3.1435833 1.1573174 3.8340786 10.579386 21.879885 5.3063116 5.3079906 -2.8584576 -2.7416668 -2.3968108 -9.174423 -5.8302984 -7.527213 5.7950106 17.978231 -2.9404726 -1.1027066 -0.17567708 11.75672 -0.51862115 15.711219 0.7632082 18.451984 -15.30883 0.2780592 -12.326548 -4.700021 1.8042523 10.424133 7.484448	Coenzyme gamma-F420-2(4-) is the tetra-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme gamma-F420-2. It has a role as a coenzyme. It is a tricarboxylic acid anion, a dialkyl phosphate anion, a ribitol phosphate and a member of pyrimidoquinolines. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate base of a coenzyme gamma-F420-2.
6091659	-0.7466857 5.890722 -2.9613383 -3.290423 1.120277 -6.107226 -9.970163 0.93277735 -5.310072 5.0921984 8.272292 -8.898821 4.3357387 8.698871 4.4667816 -4.4547286 4.702402 1.7509643 -13.533322 6.193878 -1.0203568 -1.6807944 0.106348135 -8.65679 -2.2170892 0.44446677 -0.5384635 9.218924 -3.6999693 -5.9845257 -0.34817806 0.23552436 3.7702274 7.4975653 3.4557395 3.5736423 -0.25507736 2.6314025 3.540676 -0.9568546 -1.6746767 2.5304537 0.0016552955 -3.116898 -2.9395204 -2.4003403 9.292451 -6.187377 -1.507117 0.9019262 8.536788 -0.1777325 3.2425206 5.592998 -2.2241092 0.2862543 -2.8552134 -4.8303995 -4.313559 -3.4847293 -3.2751307 -3.4417865 -1.0540005 5.758848 -2.7395642 1.3178678 -0.4461419 1.3600814 -3.296868 4.3198576 3.5429976 3.1827736 -6.2070446 -1.2553235 -6.2471046 -1.12344 -8.6004095 6.266803 8.589228 9.502714 0.23255455 -4.704876 -0.9195919 4.459089 -1.366329 -0.3661618 -1.5389838 -1.2739586 9.799059 -2.2377353 -5.520149 -6.8888307 -0.56375045 2.9008408 1.1391786 0.43815464 2.382758 -2.7775402 -5.5233955 1.7918478 2.2084813 -6.0532517 -5.870769 -2.3373275 1.8266342 1.268945 1.949436 -4.6664615 1.1922591 3.7352452 -2.6871064 -2.713622 -8.292423 -4.2611585 5.961447 -3.525708 3.7972302 2.6171184 1.5130475 7.9869356 4.8877587 -4.7739034 -3.4179828 -1.7045271 9.085803 -8.1517515 10.518915 5.261894 -1.9248054 3.4018826 5.1673074 -1.0421739 -10.125322 3.3592932 9.618871 2.7584846 -3.1829374 -5.131851 4.2366815 7.500646 -3.2157977 -0.7178679 0.9609836 4.866329 11.090264 -8.140228 -4.673512 4.499243 -9.12348 1.783076 8.189111 -4.08095 -11.386607 2.7563112 -2.025832 0.8928335 2.749292 2.2366757 1.5783317 -9.34094 -4.1477027 -0.38626683 -4.0916057 -2.0778084 7.815072 -6.2881823 12.5203905 8.105501 -0.8823851 -4.005507 -2.9185364 -0.40267387 9.36853 -2.085719 5.511539 -3.4315689 7.2128263 0.28959852 -6.4859066 -0.017873168 7.3079605 -2.0864391 -4.7058496 -5.339845 5.6685457 -0.7974579 -9.333135 2.6074412 -0.5959992 -0.13004772 11.654038 -1.4155097 -0.16807339 -3.08821 -6.1428986 -1.2527479 2.1105986 -2.2058675 2.1673083 -2.5927186 2.9261494 -9.1807575 2.4381392 2.568421 -0.84096855 -1.3263882 0.02382918 -2.7196505 8.577213 1.920106 -2.2987204 10.391316 4.3459573 3.1399064 8.021144 4.4313335 -3.230866 6.4946756 1.1761017 -2.092733 5.012646 -7.7850113 -7.1448517 -2.8205621 -10.066435 2.217633 7.5680904 -6.2206945 0.5122267 -3.2085505 3.1130974 11.404182 -0.8872347 -4.1809673 -2.7771153 3.3102932 -2.922563 -0.5005126 2.0812368 -1.600845 3.8801923 -7.5402327 -2.5415285 -1.3671105 -1.1986125 -1.5349293 5.311612 -0.29340342 -3.654391 4.976876 1.604684 6.0036483 6.820072 -0.08190803 -4.401702 0.8846377 5.4266443 -7.0461755 2.21439 -9.903133 -1.3136091 -6.7713346 -8.989794 2.0884626 -4.7756267 -0.0051934533 1.1451759 5.1661572 2.9484026 4.7233067 1.488793 -1.1888175 5.1012697 13.259901 10.833927 -5.4025197 5.628783 7.622667 0.3321716 -2.6101325 -8.341792 -8.061426 -7.959121 5.8792887 4.280196 -1.7146707 6.462291 -1.1743094 3.2768736 -1.3480006 4.7882433 2.6141233 5.6384263 -1.5884821 3.8453023 -5.9992795 1.4124339 4.2246 3.0888155 4.130469	Tyrphostin AG 825 is an organic sulfide that consists of 1,3-benzothiazole-2-thiol in which the hydrogen attached to the sulfur atom is replaced by a 5-[(1E)-3-amino-2-cyano-3-oxoprop-1-en-1-yl]-2-hydroxy-3-methoxybenzyl group. It acts as an epidermal growth factor receptor antagonist. It has a role as an epidermal growth factor receptor antagonist. It is an enamide, a nitrile, a member of phenols, an aromatic ether, a member of benzothiazoles, an organic sulfide and a primary carboxamide. It derives from a 1,3-benzothiazole-2-thiol.
136273285	10.170456 34.32779 -8.762447 1.3425844 6.273971 -40.307575 -8.063633 28.79702 24.254736 16.559862 14.88372 -29.833454 -7.3676577 42.346313 7.2446103 -3.8189688 17.052618 -0.9597956 -66.75001 26.25407 -23.788847 -25.262459 -33.731186 -15.304438 -27.315954 -0.91304517 -9.734295 28.969263 0.47462845 -18.31052 2.2484055 6.700059 13.875262 22.87358 37.5625 3.5580106 1.3054492 19.317905 1.2233503 -20.703506 -12.116931 10.949633 -8.513336 -13.285985 -22.61786 -0.04037051 13.157051 1.7110946 4.676126 13.241358 25.924004 -15.478434 15.779676 22.284775 18.200928 -12.229894 -9.232295 -10.741898 -22.865276 -16.516335 5.2008157 -4.576969 12.090504 22.050173 -14.353375 -3.164084 3.092084 9.96037 6.128453 5.4398084 3.661314 6.522832 -31.707363 9.17371 -1.2279212 1.801038 -27.929007 28.41465 21.161264 12.218424 -10.441517 -24.369902 4.3616443 11.9268055 -9.97831 -6.0770144 27.201967 8.484311 25.216438 -23.471407 -7.0057945 -7.9325337 6.6198463 -4.215949 -15.220142 5.6277766 19.426365 -11.912818 6.989115 -4.3315363 9.956898 0.91277814 -36.122757 -6.373845 16.850182 -0.00371252 13.421983 -4.421121 4.9495926 27.545849 -25.29485 -5.2447147 -5.6165695 -6.9809585 41.476578 -13.02214 -0.48677525 -0.52587056 34.559975 20.115593 27.676561 -4.9890127 -56.934547 -5.3987703 26.256174 -31.26985 49.61175 19.477297 -12.882225 31.464071 14.7106 3.926464 -44.20616 31.727766 58.87867 6.942134 27.654793 -1.507731 32.143818 37.27265 1.3862225 -10.687823 2.3760417 24.258745 46.435944 -8.070053 -16.241667 50.560818 -39.38157 6.039655 30.991465 3.9124043 -59.096794 -5.537384 -9.941559 11.365552 43.425888 27.619232 23.447342 -18.841537 -17.417356 -9.337469 -50.462234 -7.9263434 6.088145 -27.584007 59.376682 17.371733 -18.27688 -9.348692 14.197778 2.120583 33.755653 -21.5001 8.369425 -8.014593 29.59332 8.617252 15.69104 18.999266 -6.4765587 -0.71133596 -2.721847 -9.978269 28.832556 -9.473886 1.740898 -9.745365 5.815292 -13.002529 31.47869 5.353627 0.840949 -3.6137898 -17.102499 19.74811 -1.9333851 -16.575123 -10.441289 0.118409395 0.5591873 -21.292383 23.98773 21.949898 19.912167 10.842609 0.6974509 -19.67344 17.413036 20.349386 4.2902536 18.049326 -5.8682528 22.590456 4.2710133 19.612524 8.367953 16.946535 3.9046252 -11.795236 -5.3623934 -47.700226 -11.512404 12.04929 -23.762928 -26.005585 -8.581162 -21.600159 13.845044 -16.95774 3.267002 16.371515 3.5111685 7.0579767 -10.430019 2.4795587 27.45919 -2.5173712 -0.84441537 -9.448844 7.8741865 -27.186644 -14.324168 0.865056 14.610024 -5.0664735 7.518915 -9.775202 -0.3048277 -2.342198 17.109406 13.237714 13.115393 5.92833 0.45874274 24.466665 -0.5592358 -48.263813 -6.6446056 -6.8892713 -12.3651285 -7.655083 -11.2740965 8.5158825 -5.1209335 -8.838163 5.1117005 3.0056615 4.8320627 2.8363464 8.080643 12.528638 16.15102 -5.1100745 45.41494 9.083776 13.545254 -23.62441 -4.5063596 0.48185256 6.0696864 -27.135426 -15.222317 1.1532688 8.853364 -33.73019 -4.030709 -16.36559 10.545013 -13.149996 0.8011879 -17.711128 38.769226 -16.245872 4.9320607 -25.345123 -6.684126 9.350629 3.574936 9.299114	Brominated poly[d(GC)].poly[d(GC)] is a double-stranded DNA polynucleotide consisting of two complementary strands consisting of repeating units of brominated guanosine and deoxycytidine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. The sites of bromination are at C-8 of guanine and C-5 of cytosine, although not all these sites are brominated, with bromination at the guanine C-8 predominating. It contains a brominated poly[d(GC)].
45266638	0.19730666 10.809653 -0.846541 -2.4635446 -1.1372814 -8.834527 -3.3071377 6.718471 1.5563462 1.0502545 6.426217 -8.239859 -1.126524 6.986888 0.37423572 -2.8793435 -0.22117284 -0.102109 -15.1250925 4.2515464 -8.7916155 -8.373454 -4.83891 -5.439727 -5.696202 1.9619535 1.5366377 4.756199 -3.3492768 -7.8442736 -0.45182306 -4.0820694 1.7536851 7.4819574 7.8349395 7.68631 -0.97095984 5.0080357 -3.0048437 0.4310938 -2.6118782 -0.86853135 -3.7179053 -5.831694 -5.1612 3.0021749 3.7574563 2.024333 -1.7422111 3.423509 8.838505 -0.6567366 3.6163673 4.8331046 3.5931184 -3.6393535 3.3766594 -1.8263237 -5.7991676 -4.1506567 0.085720606 -2.246451 5.23545 3.840237 -1.9899482 1.9824184 3.6358836 3.5408854 -1.0948306 0.7464447 3.255072 4.668989 -7.102579 -0.52006865 -3.8160124 0.031251475 -5.6292887 4.199326 5.374248 6.356493 -3.564619 -7.771223 0.69646764 2.6768184 -0.33530557 -3.4111521 5.982881 5.064871 7.585841 -2.2739127 -3.2049909 -2.8649957 1.4584482 0.6447548 -1.2294406 6.113124 3.879748 -1.2333438 -1.6327643 1.7625372 3.7559156 0.4511024 -7.803279 -4.031969 1.6969812 -4.999916 0.17162901 1.6607774 1.3041137 2.8791027 -6.130348 -5.9573092 -4.6870317 -0.83581376 9.04774 -0.5150865 -0.7080865 -0.8485066 4.148165 6.5481315 6.1863537 -0.043652646 -13.807869 -1.4342984 4.4990005 -4.6422157 10.080285 7.571834 -1.8291394 5.938672 6.7128196 1.432353 -8.029989 4.9534445 11.397197 -1.5508451 2.3285728 -0.9900624 10.79304 5.482788 -0.19494411 -5.267971 -0.17680149 7.35486 9.7792635 -5.5393467 -0.27182615 8.645255 -5.6316433 -0.048312515 5.0479136 2.4007804 -16.194569 -0.5805686 0.32034582 0.5068841 9.306491 4.9554887 4.8959017 -5.5065665 -3.7950628 1.4805356 -8.433031 -5.149758 6.126777 -5.3926945 9.970529 2.2138503 -3.7049892 0.4394247 0.08195901 3.9248986 5.8158507 -6.40051 -0.40473908 -0.83326864 9.310541 5.123388 2.003267 -3.1190186 -1.6378006 -1.9205204 -4.1734295 -0.007101696 4.7220592 -2.9908066 0.8049097 1.215098 4.9558854 0.28707892 5.7983613 6.9121075 0.71199423 -2.4368615 -4.0638747 2.8524559 2.6525753 -0.98624283 -3.6917582 -3.4034321 -3.090076 -3.757541 6.0296297 4.807742 4.139331 2.705958 -0.28370163 -1.7410764 6.2503805 2.649832 3.5613668 3.4245412 0.84369504 4.1827426 1.3227831 2.2814958 0.07395575 4.84471 3.694997 -1.6132547 -1.9252182 -6.688689 -3.2934155 2.0385947 -8.346122 -4.198088 1.2149271 -3.7427251 -2.6278126 -1.0813179 -2.2476246 5.5868154 -1.9171859 0.39420706 1.6251706 -3.7135549 5.583663 -1.7991197 1.0849061 -2.4799607 3.0185494 -4.261308 -0.8661692 -4.248322 7.5130014 0.4170127 0.097855106 -0.47320363 2.0294492 4.578047 6.581737 1.7741156 2.5104768 5.215641 -2.1384213 0.3586168 2.7598298 -7.285121 -0.63748837 -0.29982814 2.9576392 -4.394826 -2.665826 1.499473 -0.62047327 1.8098167 1.9920763 0.96491903 4.6757283 -2.5300152 3.446624 2.4207115 -1.0996894 -1.5169673 9.084663 5.2254753 2.5857933 -5.0640917 2.5190046 0.65081125 -0.60960877 -3.8020108 -2.5967278 1.9059588 8.9813595 -3.806686 -1.8838396 1.1337153 5.9283166 -0.7493747 3.823959 -1.2950984 8.482129 -7.527352 0.37794706 -5.556997 -3.6760244 2.781504 2.287072 3.2841918	5-amino-6-(5-phosphoribitylamino)uracil(2-) is dianion of 5-amino-6-(5-phosphoribitylamino)uracil arising from deprotonation of both phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-amino-6-(5-phospho-D-ribitylamino)uracil.
70789020	1.5908697 17.82722 0.7536646 -12.164099 3.8931992 -22.4222 -12.719857 10.729489 -5.394561 5.707543 19.482569 -17.59748 2.7327688 4.515427 3.2064047 -6.056738 -4.360844 -0.48308843 -15.883545 10.193537 -16.88364 -12.881508 -3.4668927 -15.272375 -7.7526693 1.0918032 1.7076482 11.209705 -7.7001557 -10.980866 -5.583346 -7.712369 5.744524 7.00761 -0.045907527 12.836301 -0.62582093 11.83433 2.6247618 11.7363405 -8.634328 -3.0157754 -0.44681835 -3.6762419 -6.625125 0.07749173 13.442846 -4.6769323 -9.139417 4.9934125 17.724682 0.2593785 5.570619 11.547098 5.0963073 -4.9819565 2.8828235 -3.7354205 -12.543312 0.58145916 1.6702485 -0.8705798 2.265991 -1.1824753 -1.6868944 9.470205 9.387023 5.690094 0.15605581 3.2836745 3.7816205 -1.8798867 -2.4152071 5.79464 -8.318863 -7.8428354 -6.3340926 7.0549974 18.180088 6.696998 -4.117946 -16.88329 -5.792319 1.9629903 6.74958 -10.121745 -2.463622 5.148443 10.648563 4.143184 -2.6671817 -5.380054 -2.2425914 5.3786993 -2.438007 3.3605356 8.789417 -8.468582 -11.408715 3.0567408 -1.8923545 1.6846952 -10.104719 -6.822494 -3.7495112 -2.7454023 0.42646205 -11.419469 8.760479 5.129814 -17.25471 -7.1462164 -6.8894477 1.7191305 6.0844717 -6.231016 -3.7877235 2.0627499 3.8263683 12.215504 10.213622 -2.8932745 -13.511557 -14.004167 16.953478 -10.850583 15.340225 17.540136 -3.6105433 1.9361112 5.453411 -7.3407073 -14.109819 9.371716 6.249442 6.196141 -1.097067 -17.387335 15.610644 3.3824112 4.467588 -4.1786036 -0.23218073 12.319402 22.961393 -12.489593 -0.57923585 15.767949 -8.982011 0.98923963 13.263197 -7.015559 -15.110913 -4.11641 1.3456838 2.1620903 12.696269 3.6453884 3.0943434 -4.05545 -12.37097 0.3394441 -11.79194 -4.9859734 9.403357 -10.48927 20.17663 11.31873 -15.051354 -11.662213 3.6888356 5.3104153 12.323835 -8.990287 10.864253 -7.2207403 24.681128 9.854377 -15.481977 -4.168035 11.169621 -2.280537 -14.378255 -2.0403483 5.2456203 6.552556 -14.103108 7.797401 2.6513464 2.727298 16.59274 7.901651 -1.3423011 -8.412894 -20.538473 -1.6445748 6.828903 0.77527446 -2.1965654 -3.9519606 -11.659692 -16.730993 7.820587 9.060035 0.5007396 -2.5303962 5.452055 -0.7920981 12.369849 13.240733 -6.9554434 12.5406475 0.35560703 6.533941 7.953499 -1.7286549 -8.02589 1.550072 0.42328942 -3.5501995 5.0539064 -8.545239 -15.523904 -4.440182 -11.647574 -1.4319874 21.985031 -10.49198 -0.30104625 -7.2418413 0.36852565 18.531984 -1.0883965 -3.8808713 2.1261187 4.0716825 -4.5327463 4.0325947 5.1038046 4.067407 7.8398137 -9.117728 -7.591249 1.1959231 4.1331954 -7.411388 11.902099 1.0018773 -12.963622 9.593812 3.482032 16.053143 12.954534 -2.6597457 -17.06075 -5.4649096 13.973443 -12.725798 4.2171583 -16.418915 5.536953 -10.61189 -1.279316 6.445123 -8.323419 -2.044032 -0.12253029 8.402446 9.846633 5.8143215 3.7749996 2.253661 11.870625 19.038406 26.162552 -9.0176 12.2585125 4.682833 4.236544 -1.7058773 -17.875774 -11.579041 -9.969176 9.411826 13.89757 -4.585648 6.119711 -1.8055054 6.6945243 -3.7462766 18.675201 5.026658 10.779332 -10.506175 10.837673 -4.7811656 1.31999 -0.6629949 7.257605 7.681311	N,O-(Dnp)2-Tyr-Gln is a dipeptide consisting of L-tyrosine substituted on nitrogen and oxygen by 2,4-dinitrophenyl groups and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.
86289845	-0.008607626 2.8748333 0.5740183 -3.5319636 0.3048178 -3.823929 -0.32914013 2.5973523 -2.1863256 1.9883047 1.2458092 -5.195455 -1.325794 -0.8620311 -0.58605474 -1.8570153 -0.3162047 0.83350146 -5.137372 1.8255489 -3.5250592 -3.5235493 -0.6384859 -6.2905297 -1.4991254 2.4871092 1.2308193 4.0125027 -2.5737667 -3.403267 0.17175406 -2.3484757 -0.775509 3.6071253 3.4204466 3.4891574 -2.158931 6.359466 -1.5201763 3.6851068 -2.4540713 -2.1310298 -0.25641274 -0.3428403 -5.17374 0.7336126 -0.81105363 2.1573346 -0.14384916 4.752277 2.4458375 2.0596979 2.281797 2.1972227 1.8414434 -2.323485 1.5017748 0.5588808 0.39271528 -2.3741605 -0.27724057 -5.3550777 2.6928186 5.1626062 0.9987897 0.09061122 1.0780104 -0.59937936 0.7417913 -0.53255 0.8762697 0.9094459 -2.4639375 2.6898723 -1.683982 -0.45446718 -0.9272852 3.27443 0.8423892 1.196039 -3.694833 -2.0021021 -0.054276064 2.547037 1.85162 -1.7846366 1.5418544 2.2589738 5.65393 -1.5074058 0.06188409 1.8850484 1.6118625 0.11881226 0.48405406 0.23718488 -0.31055668 -0.5695044 0.58060974 2.0433483 2.52795 1.6873565 -3.5336854 -2.2454395 -2.5666168 1.4998592 -1.2830485 2.5066397 0.85362434 3.6655755 -2.8540726 0.99193025 -3.929501 -1.1756183 1.1589298 -1.6961805 -0.46618807 2.8837435 1.7256896 4.511683 4.028771 2.3027797 -4.3088417 -0.6374228 0.5347373 -4.419737 3.9779882 5.351032 -1.9867457 1.6691154 4.901574 -1.8572559 -3.0295124 2.0826368 3.7146838 -1.3953112 0.77121717 1.1260202 8.44489 -0.2794342 -4.134884 0.12178028 0.01862062 3.275139 5.9429545 -7.007301 -2.4739132 4.5947075 -3.4019194 1.8288757 2.0720577 -0.8105878 -4.295678 1.7091746 -1.5918553 2.1214395 4.7540936 5.0120335 6.830793 -0.27710432 -5.508645 0.6243793 -2.2206848 -3.5268536 2.62688 -0.7535311 5.576679 3.0230596 -2.2712462 3.0754416 1.4308373 4.165883 1.1987761 0.08479113 -1.4461273 -0.06922065 6.8961678 3.9118264 -5.1902547 -6.3601246 0.6732818 -0.99659777 -3.9289587 1.1291431 3.3214073 2.0882592 -1.4881339 0.6309752 2.945799 3.712702 3.011637 6.056828 -1.0382836 0.3861843 -0.65895087 1.8738377 1.8468863 2.6899226 2.0139542 0.011362188 -3.3595145 -0.50348616 1.9652112 3.2963593 1.1117302 -3.2406979 0.50592405 -0.1558949 1.2514023 1.6067569 0.18375185 0.44411805 1.213581 -3.610176 0.37905657 -0.8809855 -4.0498676 -1.0111257 4.301168 -2.4692423 -1.666282 3.0462644 -1.9046483 3.6820967 -8.150309 0.16489974 -2.6394808 2.7666757 -2.6822047 2.933374 0.40562746 1.2450751 -2.478826 -1.9273696 0.8635998 -0.3649424 4.9093475 0.48551232 -3.0768063 -0.3892216 -0.08498566 -1.1817237 0.77426577 -1.2658409 3.7738678 0.62189114 -0.12546748 -1.148729 -2.7948632 1.9326519 4.4400263 0.5991474 -0.95524526 1.9565626 0.0032005832 -1.8535686 3.990915 -3.6492314 -2.762085 -0.9837389 0.5197912 -4.047595 0.24237876 -1.5228521 2.0068617 0.8103813 2.1029487 -2.5457919 3.7022731 -2.1567378 -1.6566272 -0.71801496 0.5822803 1.4772964 3.1239426 4.8615212 -1.9974893 -2.8678594 1.5004971 -1.8421657 -3.3488383 0.054724175 0.2738806 -1.1712772 4.5490355 -0.31010213 0.22349638 0.08733867 3.4787862 1.3977212 3.7068844 -0.0073682517 3.784122 -1.8614101 0.33823884 -5.9144707 1.4760916 -0.19621995 3.392883 3.3768935	(3R)-3,9-dihydroxynonanoic acid is a dihydroxy monocarboxylic acid that is 9-hydroxynonanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and an omega-hydroxy fatty acid. It derives from a 9-hydroxynonanoic acid.
688492	2.029927 4.279251 -2.2017584 -2.742557 -4.979294 -2.512818 -3.451069 0.1658437 -0.9114409 4.9238677 8.758953 -4.480476 2.2380846 6.8602657 2.6793818 -2.8659174 7.1521745 -0.9759295 -8.48641 2.0102592 0.4515461 -7.7982736 -3.0478344 0.13042185 -3.9246843 -0.6122526 0.98658204 7.9569225 -1.573864 -5.6703954 -1.067766 -0.9904834 -0.76652414 4.115291 5.0873685 3.877831 0.01433827 2.988188 -0.6950329 0.80110174 -0.23981321 2.1505375 4.666897 -5.0746727 -1.2190593 0.7128845 0.7219515 -2.2140682 -1.3167804 0.6944764 5.3341427 -2.88854 1.1816008 2.344732 0.49636543 4.6249566 -1.7507807 1.4470311 -0.9316967 -1.0270114 4.0978603 -1.3314849 -2.5459194 5.535625 -3.3535185 -0.16602534 2.9426699 4.8754206 -0.18936577 -2.3193767 0.82705015 0.5951727 -6.278673 -0.4997282 1.5527062 -1.0849609 -2.0370545 4.7719064 4.132256 4.422992 -1.6413292 -1.3633058 -0.5357399 5.8817077 0.69813806 -2.9088185 -0.8320246 -3.362218 6.1743 -3.188953 0.066147655 0.30908078 0.38488623 1.190341 -2.5774436 3.984337 1.7037252 1.6063917 -3.8442948 -0.56032455 1.2194017 -7.102842 -4.4560304 -0.9045563 1.9507438 2.0368016 -1.2543837 -5.043784 -0.51014096 3.4059937 -4.472542 1.8813773 -2.50223 -3.7996047 3.7491345 -1.3200196 -1.6483742 -0.43951276 1.2724913 5.069785 1.3093153 0.28308994 0.7628192 -0.63942367 4.0564322 -6.681345 4.872886 2.084114 -1.0506209 4.8819866 1.1933477 -0.08936679 -5.704434 -0.4155626 5.363493 2.2732234 1.6382867 1.4256852 7.052749 6.9612985 -0.9123919 -0.31809694 -2.73476 1.8155098 1.3974377 -7.1450586 -5.317664 1.8970833 -1.6645668 -2.871901 -2.8303466 -1.7397133 -7.010992 1.8385329 2.08977 -1.5539244 0.60250837 2.61323 2.5521696 -4.0681343 -1.6979733 3.4550726 -1.377529 -2.247548 -1.0426663 0.5189046 4.1092944 3.7561588 -4.981865 -2.3410838 0.39093417 5.2989845 0.25687635 0.9014954 -1.4528521 -1.9905368 2.2902145 3.520462 -0.9963491 1.3249438 -0.82318246 0.32896096 -7.360052 -0.8348836 0.78368324 -0.18677935 -8.604545 4.343714 -0.92021877 0.21759778 4.700409 3.5615351 2.439359 -3.7240798 2.9370875 0.37334102 6.5917234 -2.1109776 1.2666919 1.3359554 0.3234694 -0.5841298 0.74861807 3.6361465 -0.2710213 1.1200532 3.5962973 -2.191166 4.3493986 1.6786325 -0.049517468 3.1442108 1.0870295 -3.877802 4.127347 -1.6193746 -0.20669696 -0.56977105 0.18311112 2.2468576 1.7633075 0.072928905 -2.8607686 -0.036136396 -1.7997501 -0.6779647 2.056397 0.31498927 0.957873 0.5965099 1.2750878 3.1903317 0.9118853 -4.5906944 0.9740876 0.43632278 -0.81591946 -2.7155523 -2.189429 -6.7096643 -1.7141465 1.3500241 -3.2277184 0.5990623 -3.5104992 -2.348489 -0.23363148 2.6398573 -2.4301908 -0.9840261 1.5122573 0.9166363 -1.3592222 0.45560545 -0.81910485 0.27928746 3.0889444 1.4917988 2.008399 -2.1553957 -2.5006955 -2.458638 -4.564792 1.142963 -3.242844 0.2986222 3.5365798 0.5032216 0.90290654 -2.5758622 0.77529275 -1.0593469 -0.70484924 6.4537935 -0.49788916 -0.5761462 0.049926884 5.4945097 0.7669662 -2.7527258 -8.275066 1.0701711 -1.1510441 2.1551752 0.35778242 -0.65061677 -3.3549826 2.4588728 4.065819 3.246985 2.3246636 0.2647854 5.008478 1.9763016 -2.352438 -4.5111427 2.3339264 0.11556702 1.2281693 3.3269796	(6S)-dehydrovomifoliol is a dehydrovomifoliol that has S-configuration at the chiral centre. It has a role as a plant metabolite. It is an enantiomer of a (6R)-dehydrovomifoliol.
22473	-3.273252 2.1043432 -0.6635134 -0.19778001 0.8724617 -6.7354846 -3.9199302 -0.13071537 -1.1054615 1.3899876 4.695378 -3.6696942 -0.4512974 5.8609366 4.5477543 -2.3265965 0.42307466 -0.30912727 -7.698426 5.025964 -3.044475 -0.9319675 0.8194232 -3.5851276 -0.70276326 -1.7350183 -1.49017 4.584888 -2.4910882 -0.81198037 -0.56677985 -0.57796216 1.1921208 3.006819 0.038738064 3.2877936 0.13758051 2.5315113 -0.44850835 -1.5912861 -0.9894241 2.3720317 1.1815906 -0.90477324 -1.0829237 -3.609247 4.624758 -3.5186853 -0.3854527 3.6497645 3.682775 0.5945418 3.446153 2.3072119 -1.4226441 1.566055 -3.4628072 -1.2481631 -3.297203 -1.3526422 -0.4398076 -0.47816285 -1.7196398 1.8544924 -2.0022392 0.121940225 -0.116129704 -0.5654644 0.7139116 1.730929 1.0458984 0.27347264 0.12189908 1.349997 -1.4507399 -1.9825518 -4.9684305 6.421042 3.8878398 5.3479457 1.3111519 -2.8104467 -0.05109416 0.4306345 -0.6535138 -1.7039512 -2.2172503 -1.4488075 5.608719 -0.51893616 -1.1565436 -3.500791 -0.7137533 1.4256872 1.9018362 0.9679444 2.876308 -1.2368664 -2.104416 0.54953396 -2.9205256 -1.8000718 -4.06145 -0.8401197 1.4403417 1.7607185 -0.7966716 -4.911537 2.0819135 0.7218199 -4.5030255 -1.7565445 -1.713414 -1.856133 3.6466136 -1.0579185 2.1027243 1.7884886 -0.81966275 3.916499 2.731674 0.32790133 -3.2587504 -2.586058 5.020173 -4.646779 4.207523 1.2842497 -1.3787923 1.043985 2.308641 -0.38597035 -3.3733575 2.444603 3.2279737 2.1536787 1.1747162 -2.9532654 0.6753896 3.0833015 -3.4235544 -0.070105165 -1.1389854 0.6052932 7.647169 -3.1458101 -1.8186829 1.2410371 -1.767562 1.2381225 5.6382184 -3.7383711 -3.816246 0.19793138 -0.66143596 2.6458628 2.6906881 -1.2076721 2.1790047 -3.2554739 -2.1797926 -0.09574991 -3.2018702 0.8730239 3.581208 -1.5814888 5.9183016 2.3546362 -2.7784996 -2.1522102 2.9072783 0.863925 3.710444 -0.7143311 1.9584215 -0.7756728 4.1068873 2.8011072 -3.6117575 -1.0173401 2.4696925 2.7325284 -3.315889 -0.44183928 2.7256773 0.85786355 -2.851484 1.3043596 0.28485215 0.917911 2.7546802 -0.19304118 2.0678017 0.030195981 -2.158495 -1.6532135 3.2218919 -0.8158561 -0.3966534 -0.7200477 -0.17074908 -5.443487 3.5392182 3.1807013 1.6424724 1.3729213 -1.0428245 0.19153301 2.9987407 3.8714087 -2.3032389 2.299064 -0.8725864 0.1954299 2.9663434 0.71581614 -1.0357555 0.99421144 -0.78689075 -1.8164248 0.4939383 -3.7598271 -4.047489 0.19822553 -3.105916 -2.3383946 3.2058845 1.4143738 1.2307972 -0.39547616 1.0891683 6.7181263 0.7939671 -0.33346456 -1.1733991 -0.07406575 -0.08681325 0.5879675 -2.7376297 -1.1865944 -0.17725056 -1.9246016 -0.75896144 -0.2540214 -0.6517613 -0.5217533 3.2554386 -2.2598717 -2.6688528 0.7128351 -1.0124656 3.6316602 3.2116814 -0.5910668 -3.2175891 -0.56663823 0.5945449 -3.5719814 0.3632065 -2.05303 -1.1842157 -2.1476233 -1.2204894 1.9719608 -2.4578815 -2.6736388 -1.9977088 1.8696663 -0.6449065 3.7355273 1.2008555 -2.8004313 0.54820704 5.547963 6.837685 -1.7008107 1.9811447 1.3621625 2.8091102 -1.58693 -5.3804646 -4.047995 -4.335519 5.005469 4.959571 -3.0387862 4.7745104 -0.8593145 4.739625 0.13724592 2.9813042 -0.6158817 5.421535 -2.2565331 1.0873593 -1.7918351 -1.0792042 -0.7912842 2.8121805 3.25329	Guaiacol sulfate is an aryl sulfate that is catechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups. It is an aryl sulfate and a monomethoxybenzene. It derives from a catechol. It is a conjugate acid of a guaiacol sulfate(1-).
53262389	-6.7058825 16.713272 8.662282 -4.4872565 -1.8246846 -38.140972 1.1758128 -0.5247257 18.454042 6.8564196 2.0614939 -12.278879 -18.964731 14.192463 8.110324 -3.5825374 8.242752 -15.673674 -47.256298 21.687191 -14.281327 -27.940487 -19.05926 -10.808575 -16.771576 5.7404957 4.6952977 12.357416 2.349777 -13.780307 5.995137 -6.6298285 2.2352214 16.767809 32.765778 2.3301854 -10.455544 20.253498 0.5600426 1.0307744 -20.190792 4.5640497 -5.4781575 -0.44595936 -6.802309 -0.13284573 -2.1548457 14.6811 -2.181394 39.820194 14.919958 -4.157093 18.157803 2.1858726 27.26123 0.5417766 -3.7431533 18.766167 -7.9156423 -5.421056 5.680637 -16.223352 5.6237626 13.217728 -11.181377 -0.33297825 10.306814 7.0872083 -2.7314792 -12.503285 0.8443595 11.27724 -18.588139 8.042608 -2.8364491 -10.684381 -30.097878 20.977615 -1.2510015 6.600504 -19.045563 -12.94066 -8.061367 6.7149773 11.501053 -7.11273 17.623417 6.9366775 18.889181 -5.6440477 -2.791923 -4.0508027 -1.4589016 5.6281548 -1.0634091 -4.4951134 12.302362 7.420304 -0.93819284 -5.511902 19.178915 -1.4531947 -24.436655 -4.255664 15.352156 4.5673876 -4.970793 6.9102397 2.080635 7.7751784 -13.59793 6.9443393 4.0887375 -4.5805855 26.613169 -17.475918 -10.0871315 10.8976965 18.577648 15.420559 17.205107 8.802516 -23.222914 -5.282726 10.943501 -34.389156 30.13952 18.233868 -23.579573 13.501221 1.7585862 8.65724 -22.84676 29.215244 39.314037 6.1778274 6.625685 -6.179595 31.887245 22.211096 -17.34196 -1.0028104 6.659981 9.476702 41.38213 -16.90929 -13.062751 29.31746 -22.741129 4.5194106 15.47395 7.461653 -21.28436 8.672562 0.88493097 10.677582 32.72762 19.474892 36.67059 -9.2496605 -32.5829 1.7214196 -14.770993 -3.4647431 10.874209 -3.121554 51.58406 11.932354 -17.673885 3.4128413 13.401841 22.997715 14.167007 -5.751999 -8.204438 1.7741555 26.51768 25.6198 -8.060216 -8.869318 -19.97348 2.3120003 -19.882576 3.0599651 3.6814733 -6.5541797 6.1373253 -12.779252 9.071913 0.87347984 12.773021 12.201481 3.9690382 9.789053 3.1495862 12.930283 4.4820404 3.1359978 3.698568 2.8540473 2.5805125 0.21693856 11.920281 24.006277 12.388354 -2.233766 -6.5447116 1.1422371 0.12994313 13.346204 6.978361 -6.1610236 -13.685732 -5.98358 -10.706451 16.097778 -4.966044 1.8544263 11.116133 -12.153712 -4.964354 -1.6645818 0.5020341 18.233925 -10.646269 -16.223349 -18.208992 7.542786 4.9964404 11.392425 1.3455093 5.4240866 3.5271187 3.089928 -1.5575521 -1.5270755 19.546396 -0.15048032 -27.204254 -11.855722 -5.8202424 -3.4361215 0.17726833 -6.188087 19.800713 6.0883493 -0.5082809 -13.127205 -5.590471 -2.1180177 8.896042 7.0577765 -10.081272 12.477433 12.16842 11.177972 1.5666983 -25.786491 -11.547349 9.499619 -11.119891 -11.737673 5.016228 -2.4144776 4.429682 -5.5443115 13.511851 8.677691 19.741842 -6.5040503 3.297492 -0.4647892 -2.4973156 0.05357161 30.561209 28.43084 -3.8448348 -14.325838 12.450286 10.968767 -0.09474153 -4.1000137 4.234281 2.258121 21.918417 -14.808242 -12.155803 -5.856497 24.15832 7.241011 9.39846 -10.788906 33.42675 -8.979651 6.144327 -29.29903 -7.329987 -6.5768957 15.533404 7.878243	Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glc-ol is a glycoside consisting of D-glucitol having a alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is a glycoside and a pentasaccharide derivative. It derives from a D-glucitol.
91693	-1.1717125 5.193865 -0.9219768 -4.3410053 2.6870217 -5.0306983 -10.140177 2.993715 -2.6668687 0.44966382 6.016504 -6.9005003 0.6221334 4.6317925 1.7235883 0.31963107 -0.054151457 1.6816461 -10.758575 2.9678826 -6.6246185 -1.4191331 -1.0705357 -5.7400002 -1.1341767 1.1507343 -2.8337739 6.376424 -0.8511383 -5.863274 0.09510441 -2.4405499 3.8618956 4.15469 1.0058488 3.875748 3.7322195 2.214279 0.67152387 -0.9962523 -4.5035515 -3.100458 2.0553532 -4.402133 -3.6860487 -1.2796228 5.002917 -4.1570597 -0.43934727 2.303526 4.703934 0.9098022 5.869466 2.5833285 0.85964656 0.76068616 -1.9394994 -3.6209786 -4.4011903 -1.4000422 -1.78727 -2.814294 2.5449185 5.9032145 -0.37236252 0.5646452 0.6859605 -0.20931517 -0.42487362 3.0328496 -0.21162906 2.839009 -0.87821823 -0.24689764 -3.0214758 1.7155504 -0.39922047 4.5898013 6.02017 5.4684167 1.6323075 -0.69175875 2.8124871 1.5509696 -1.6731157 -1.3506197 3.7883875 1.5138038 8.625363 -2.354384 -1.0258169 -4.9392805 1.036641 -0.23568623 0.751721 3.5060346 -3.0998871 2.476836 -3.9033127 0.7311772 0.38820857 0.34358594 -4.747721 -2.35897 0.4017726 0.79780215 0.446415 0.0086128935 -0.514904 4.926938 -2.1074493 -5.761862 -3.7788844 -3.9665399 4.4261045 -2.5051355 2.6440382 4.1348004 2.4150999 4.47035 4.0672364 -3.8311877 -5.77364 0.22479251 4.028363 -4.018331 6.0251236 5.6331787 2.093731 1.5240588 4.0656824 -0.8618463 -7.949208 4.6645374 7.5603714 3.0872397 -0.8128896 -2.0836525 5.7526364 2.2226818 0.5034508 0.2772558 1.9514208 1.1624792 5.987662 -10.184431 -2.5669353 4.9920144 -7.1782727 1.1138427 5.591269 -2.051136 -8.223931 0.92933774 0.31807172 -0.5303311 5.7145004 1.8032377 1.0740083 -3.9694033 0.15989892 -1.16157 -6.3965435 -4.0249844 1.4924988 -5.4627967 11.313604 3.316739 -2.5441785 -0.10110642 -1.1866584 -0.8212 5.839578 -2.5233471 3.1094844 -4.0242496 3.4130352 -2.9534578 -4.4097705 -1.9443418 4.0605655 0.3725551 -2.3709316 -1.5630879 8.0804615 1.0859281 -4.846929 3.2627375 -2.132648 -0.026810229 9.451641 1.5760423 -2.909454 -2.6868653 -2.4152017 -2.6102448 -0.27804682 -3.4790013 -1.0068573 -2.2511191 4.73531 -6.0418935 2.9101932 1.1937166 0.47703537 1.7441922 -0.37398753 -2.1444955 5.487127 1.6500779 -1.9900963 5.598713 4.297564 3.480381 2.862729 2.0669596 -1.7562262 2.175769 -1.3337662 -1.0363827 3.900357 -10.135219 -5.753913 -1.9929423 -6.2396693 0.709081 2.218667 -6.381804 2.1526144 -2.983881 2.0540152 6.117575 1.7770168 -1.2516983 0.27270013 1.5564127 2.563012 1.9708366 -0.8014826 2.12119 0.25227138 -5.1021132 -2.0802958 2.5226219 0.09834722 -0.51526344 4.3712206 0.48116314 -5.6913986 -0.37765655 3.4500804 4.1211653 5.3391347 -1.7614632 -3.8085463 -1.463341 2.8016233 -2.5462437 -0.9679016 -4.681187 -0.07926625 0.6825079 -2.3087819 3.502489 -3.4627843 -1.3884965 -2.1199994 -0.5011486 1.8837355 2.729373 1.439662 -3.3799753 0.7569762 5.253427 11.190721 -4.4730268 2.2706108 3.2795436 -2.9730077 0.105470926 -4.220725 -4.922226 -2.4336052 4.51585 2.8714526 0.3265583 1.8581004 -3.8202517 1.382693 -1.6012841 3.6716905 4.6297407 3.8742013 -6.12164 3.1041243 -2.6145115 0.8611748 3.4428132 0.52006406 1.1291239	1-[2-(2,4-dichlorophenyl)pentyl]1,2,4-triazole is a member of the classof triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)pentyl group. It is a dichlorobenzene and a member of triazoles.
52921604	-4.708389 11.354997 6.176167 -0.8245302 0.87043023 -32.012135 3.7928338 -1.4802134 19.577864 6.9001517 -1.3312409 -8.095664 -16.292341 12.085204 8.587956 -3.8585732 9.141599 -14.123527 -39.000557 18.054811 -9.464872 -24.436457 -17.609808 -7.4707184 -14.601883 3.9294624 3.4225576 9.746739 2.9906933 -9.430674 4.045652 -2.7348292 4.671715 14.091812 27.956398 -0.42256886 -8.486998 16.112328 3.3416216 0.0139727965 -18.082848 6.1123986 -3.4550495 1.5335605 -4.5805526 -0.15091121 -1.7289876 11.220745 -1.264285 34.0105 11.167075 -5.087383 16.348633 1.3821874 24.733126 0.8632414 -6.832928 15.921592 -6.15056 -3.0427265 6.8675647 -11.744256 1.4459037 8.9256115 -9.784117 -0.39650154 6.8724813 7.3489656 -1.6856374 -12.79048 1.0185542 7.302254 -16.481682 7.2656145 0.45065188 -11.053587 -27.284227 18.183651 -1.2347672 3.9977782 -15.137591 -11.290184 -8.522958 4.7795477 8.713711 -3.5005953 14.606107 3.5924215 12.300788 -5.6059036 -2.1803656 -0.68750584 -1.0196804 4.9846044 -2.8357656 -7.867948 13.357892 5.3295283 0.867089 -6.2604995 15.562378 -1.9691714 -21.835773 -0.54124856 15.731395 7.1359997 -1.8563242 2.6284316 2.4493432 7.348124 -12.119488 10.3696165 6.98205 -3.5317538 23.409721 -15.788525 -6.5948815 8.420599 16.574911 12.693064 15.001798 5.559158 -18.18551 -6.032943 10.139354 -31.39297 25.979792 12.480594 -20.68453 12.740433 -0.48112833 6.5477333 -19.816341 26.40786 34.2071 7.433012 8.427317 -5.803028 24.303488 22.215014 -13.580762 -0.2141877 6.1074224 6.467795 34.71614 -10.941165 -12.857956 25.57081 -20.748568 3.474586 14.299988 6.757313 -15.362856 6.4622087 -0.31575975 8.92504 29.645653 15.443492 31.17447 -7.547617 -29.03057 2.2756941 -13.507438 -0.6524347 9.179697 -3.9119349 44.96772 12.3340645 -17.440271 -0.623912 13.076535 18.565289 12.601469 -3.3289354 -5.3216224 1.2081424 19.620934 19.811419 -4.7783585 -2.728772 -17.84041 3.5631473 -15.954646 0.06965774 1.2688065 -6.714398 4.92285 -12.987373 5.554068 -1.7276466 10.400496 8.679071 4.0315123 11.050082 1.7700701 11.517109 2.775739 1.5240259 3.4781091 3.6776226 2.1585858 -2.0777283 8.9308 21.715569 8.562851 -1.2632535 -4.2128296 1.3105712 -0.4864427 12.885809 3.4627972 -4.127188 -12.538792 -6.4500637 -8.737847 13.310067 -2.8428679 0.87081736 7.2311087 -10.158461 -3.8243816 -2.3076818 -0.44485438 15.319197 -6.41711 -15.923665 -15.511037 4.662729 7.839133 7.2432 0.4656585 4.101279 4.784076 3.0323296 -4.4698434 1.8601679 17.364563 -1.4043671 -22.23297 -10.058804 -5.947538 -2.4271262 -1.6334639 -3.379915 13.745669 4.40428 2.8440824 -11.310849 -4.0451307 -4.274003 5.689765 5.3258677 -10.954537 9.934386 11.022849 13.71821 0.1342902 -23.461031 -10.398256 6.931236 -12.365916 -9.63567 3.866313 -1.7336296 3.0257766 -6.2079186 11.444433 8.505351 16.061779 -2.8048031 1.8186641 0.27704695 1.581888 1.3334578 24.348572 22.361044 -2.4961717 -10.75801 11.457048 10.488951 0.5553125 -5.08099 3.7071145 0.8322226 15.597942 -14.300952 -9.9178915 -7.0522246 19.819029 5.9113145 6.968552 -9.619914 27.791296 -2.77305 6.5044937 -23.765976 -3.7772293 -6.468582 12.936656 5.8982186	Alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-D-GlcNAc is a branched amino tetrasaccharide with a structure consisting of an alpha-galactosyl-(1->3)-beta-galactosyl-(1->4)-N-acetylglucosamine backbone, to the subterminal galactose of which is alpha(1->2)-linked a fucosyl residue. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
10299455	-3.6177783 4.4963703 0.39206377 -3.0014164 0.7157588 -17.317947 -3.2858796 2.8461769 7.152594 1.8088685 8.128984 -12.125176 -4.627743 16.647242 11.265444 0.018331721 9.770523 -4.087432 -23.837631 10.228763 -6.202855 -14.435729 -3.5961168 -8.029384 -0.7225312 0.21483645 0.2945455 10.510426 -2.3357022 -3.627066 0.20077625 -1.0932316 6.7554975 7.6188216 8.64248 3.978141 -2.146642 6.13669 3.2158215 -2.9994965 -5.9246197 1.8264232 -3.2227283 -7.9738894 3.2094862 -0.65960366 8.423006 -1.3947148 3.7346811 18.512436 8.352752 -1.0295423 6.388375 5.0635185 4.045748 4.1476393 -9.805439 0.005543839 -3.9305594 -2.955556 -2.480909 -6.9537406 -1.611893 2.9568725 -2.8908653 -2.5278254 3.1398134 4.811211 -3.2401135 2.7611299 5.73315 -1.0111418 -3.9912546 2.8235056 -3.1396074 -9.074417 -13.714358 17.563107 8.67515 8.529521 -1.8848407 -8.549838 -2.6878846 0.74880654 3.8191977 -1.2017417 2.7574575 -1.5834637 14.154225 -6.555976 -1.6288906 -8.198455 -1.4276725 0.21618246 2.610586 -1.046647 5.6698575 2.3862088 -5.6551375 -0.37288332 4.7367935 -9.642622 -14.459685 -1.9644221 10.390953 3.5607598 -0.93904054 -2.2593267 3.9797602 -2.348698 -8.697788 1.9294935 0.33962083 -0.66196597 14.282331 -9.264845 -2.3150449 -1.6702979 7.9157786 12.521073 10.016804 2.188407 -11.689819 -5.265792 10.706347 -14.321274 11.048523 8.675889 -12.772262 5.1769853 1.5996231 3.2368462 -13.128095 5.25525 21.7469 9.181444 0.6054169 -6.2844768 11.054514 14.699412 -8.031016 -3.0638885 -0.7969499 8.265867 20.40906 -9.752412 -5.123158 6.3821373 -11.7326975 1.1070915 13.632779 -1.4770362 -20.337387 4.518844 -5.9267187 7.160148 15.004609 5.624003 6.688854 -10.581289 -10.065007 1.7091472 -4.408662 -4.88785 13.512602 -4.6720057 24.253315 7.4397736 -4.732855 -5.386168 2.8781576 7.7221785 10.82455 -5.009197 -0.042400476 0.701881 9.3138685 5.4492025 -4.863344 4.781569 -1.2930923 -2.415756 -15.115492 -4.2933536 4.7701106 -5.202048 -3.834827 0.58098125 0.44891033 1.692264 8.608472 1.8030673 2.0499792 4.687697 -8.52837 3.088511 4.909279 -2.3196762 -2.223269 -2.735325 2.659579 -9.375386 5.50177 8.257182 -0.32019538 -2.254033 -3.5167134 -2.1673698 4.056285 5.0574665 -1.6655239 5.7035775 -4.2192154 -2.2646635 2.0007885 3.8392272 -1.9838405 5.5632477 0.3818998 -7.6667666 0.3304626 -9.13435 -5.1425595 2.1600535 -7.3004327 -6.95247 4.652584 -2.5133963 4.638363 -5.3940673 5.220568 9.920874 4.4670978 -0.7673584 -7.0417943 -0.75871825 2.504244 1.1255457 -5.951927 -6.228736 -0.71824914 -8.289958 -6.6932535 -0.49136624 7.6284204 -0.24290854 3.804006 -3.6870883 -2.8431904 1.1783385 2.3969324 8.299447 0.40795517 3.6121216 -0.6560938 2.445785 2.7084486 -13.849979 -0.61798924 -4.986659 -3.2098272 -9.189106 -4.011992 5.3403134 -7.9859924 -1.4335396 3.5457094 2.2147987 4.769582 5.361126 6.0046024 -2.6258721 -0.9577137 13.637484 16.063581 5.6703224 5.247338 2.3911157 5.814473 0.4994917 -9.141762 -8.583465 -4.979042 5.604693 11.243297 -10.511436 0.6598264 -1.752626 13.788749 4.9025574 1.7041909 -1.6501796 14.717347 -1.9102689 4.323084 -10.860386 2.9283988 -5.163867 6.5288057 4.7832184	Myricetin 3-O-alpha-D-glucopyranoside is a myricetin O-glucoside that is myricetin with a alpha-D-glucosyl residue attached at position 3. It has a role as a metabolite. It is an alpha-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside and a pentahydroxyflavone. It derives from an alpha-D-glucose.
49782568	-4.2806983 13.984126 0.14926654 -21.82714 -0.7002891 -23.653244 -6.154896 9.287934 -12.858865 2.0126803 13.461813 -19.474567 3.4764612 -1.0486706 0.584357 -10.022319 -0.68587226 -3.2498257 -22.769508 12.296048 -24.502699 -14.047985 -6.5636435 -21.800982 -8.856113 2.717631 12.603652 16.57905 -10.945931 -17.657263 1.6232029 -12.697447 -0.64576393 16.813656 7.7628613 15.996223 1.5716043 11.097792 -4.5907173 21.531519 -5.597201 -1.6512513 -5.244836 -7.219251 -23.05901 -6.5612736 9.768711 3.5543628 -4.7266855 19.032778 18.788723 7.62958 4.5885096 12.5436735 9.568731 -5.3544054 12.374233 0.19648293 -5.7620587 -8.253641 -3.6079755 -9.51135 17.859 11.256474 -12.993885 9.785149 12.855695 8.262606 -1.110008 2.5630248 -1.951659 18.646301 -20.929256 -0.9839852 -10.364028 -1.3113232 -15.742121 1.8300265 8.912967 24.057447 -15.219267 -7.8892374 -7.468426 15.146135 9.261078 -10.901096 2.0057578 6.7905617 22.025396 -1.862478 -5.901642 -3.6566644 -4.776845 11.925559 -1.6693934 7.824994 1.1889256 1.756347 -17.48438 7.3856697 2.3073356 1.5980517 -12.150113 -9.702647 6.2273974 -9.275654 -7.7614822 -4.4706726 -2.9032412 16.710005 -15.128308 -20.270826 -19.784658 2.8801882 8.761358 -8.641262 8.612282 14.849494 2.528503 19.401522 8.095078 -2.0582595 -13.218433 0.7786048 15.77424 -23.185427 26.879412 26.660976 -0.37078336 9.406874 32.050926 0.0018425137 -22.349745 17.787294 16.776289 -4.422196 -11.465841 -8.279034 27.995441 6.4593415 -7.7165194 -9.261306 0.7228278 17.414852 24.3221 -31.238853 -3.7481196 10.158283 -21.503061 0.22106972 10.667791 -6.649569 -21.719542 12.594435 -2.9369352 -6.0767503 15.63048 7.18502 16.32545 -18.014614 -18.52853 -0.1990353 -10.853032 -20.342916 10.990669 -16.70567 28.06866 10.748324 -12.671964 -3.4745939 -10.582094 13.00281 8.664801 2.9418778 -0.7585409 -14.106997 25.319628 23.204641 -31.238092 -32.19339 22.838526 -4.247227 -11.194168 10.065682 18.244608 7.7277813 -11.017 9.967484 5.483937 16.041067 22.084322 13.112444 3.3555677 -13.603734 -7.873341 -2.8075778 11.754225 8.666575 2.8953915 -4.7982125 -6.6823764 -16.9248 7.1007185 15.062148 -5.5416894 -3.038622 13.786583 6.3687 15.443495 11.109193 3.5952523 4.5489125 2.7084134 -2.7027454 8.102758 11.73585 -18.862377 2.8852642 4.813326 -0.4801235 3.453766 0.017353676 -15.057809 2.9913926 -26.152525 3.344542 0.7571298 6.1559997 -12.625126 8.404148 1.0631971 13.416852 -17.04935 -10.53141 8.755333 4.883886 7.4978604 -0.097261265 -0.7025308 3.2144701 6.9926434 3.3081894 -0.54171956 -4.167339 8.0230255 -9.234299 0.46002096 -2.494501 -14.366565 8.60512 19.788412 12.299351 2.8490748 7.2366805 -15.547918 -2.234702 18.929865 -7.6008906 7.274573 -4.7540417 5.136237 -14.407417 -11.513687 4.4837265 -2.038456 4.0898914 7.164151 11.17994 15.374106 -5.782729 0.3421784 -4.2567935 3.8579884 16.086678 26.842299 -10.713201 3.331914 8.319875 -5.974877 -3.041476 -18.128214 -2.9003646 -7.096679 16.754604 21.545078 -2.3234284 3.2433536 5.2425632 12.832215 -6.6729493 26.212454 -0.5500483 17.832474 -15.105651 -5.4843044 -20.155483 0.3267768 2.1274695 8.417155 9.360417	N-(3-{[(N-{2-[(beta-Ala-Leu-Ala)NH]ethyl}-Trp)amino]methyl}benzoyl)-Leu-Thr-Val is an oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine. It has a role as a peptidomimetic.
25245202	0.8265401 4.172809 1.911585 -2.953854 -3.9241817 -7.1283693 -0.6621912 2.1357388 -1.5196962 2.0465703 2.9821088 -4.1249995 -0.1717405 -1.7480931 -1.6517344 -2.0053904 -1.7310803 -0.3482058 -4.9432664 2.3605142 -5.169086 -6.310015 -2.150925 -4.580848 -2.4821088 2.0235624 2.9388282 2.9630325 -1.9163624 -4.916703 -2.0588095 -4.896845 -0.52955085 2.604812 2.5171583 3.0244853 -1.0164121 3.37462 -0.87109923 7.201687 -3.5632155 -0.07868138 0.18172401 0.009485524 -3.021358 2.0109062 0.23678356 1.1070346 -3.3415885 2.2470813 6.0181837 1.2481116 1.6715965 2.8616824 3.9189212 0.53632915 2.2536764 0.28725323 -0.9550019 -0.2930817 0.90229523 -2.6711771 1.4622923 1.5739198 -2.3659675 1.8190293 3.6521695 0.6783667 0.49202743 0.021710172 2.700386 4.0550175 -4.3110347 -0.7210388 -3.4104846 -1.6419117 -3.4455528 -1.1192573 -0.15146324 2.2055671 -3.870285 -5.192881 -1.0661781 1.0388054 2.5407798 -3.819356 0.01801937 4.029118 1.3052719 1.4599802 -0.52345985 -0.40800577 -0.75650007 2.9792633 -1.2354658 3.0925052 1.7222272 -1.2383987 -3.4351008 -0.91029143 3.1295614 -0.9355321 -3.2119513 -4.13146 -1.3984437 -3.0059097 -3.0958376 0.38108376 -0.15394162 2.2803516 -1.1051463 -2.674932 -3.1708894 0.8106694 3.0632584 -0.286065 1.0176117 1.339827 2.403565 1.8932868 2.2113724 -1.0394948 -3.355327 -1.8528572 -0.120415 -1.8054719 4.597087 6.1948843 -0.94993323 0.48347312 3.6770365 0.9721656 -4.360803 2.2449777 3.6011832 -0.04924415 -0.23082605 -0.8550861 7.484672 -0.60867256 -0.6460592 -0.9261165 -0.92142206 4.4197145 5.9290814 -5.624297 0.43110198 2.3199584 1.2879387 0.69002765 -0.07847358 0.6530615 -4.8124 -1.3057286 1.7953798 1.3215508 5.4034276 1.8603165 3.203841 -0.36797252 -5.5482373 1.8458228 -0.15241663 -3.7810237 0.7679946 -4.3294272 5.57466 1.2430037 -2.8883471 2.0991106 -0.5939082 3.7479947 1.9982461 -0.122606024 -0.38781834 0.0769604 5.339159 5.39545 -0.8369075 -6.0817966 2.4638186 -1.1586082 -4.8269243 1.6095352 0.73507583 -1.0676105 -3.2753942 1.3739947 2.691246 2.4514866 4.228096 5.518673 1.8583556 -0.95353913 -2.3507342 1.8196429 2.7943478 1.5994337 -0.48955432 -2.1577208 -4.1166296 0.08359663 1.9904556 3.1244006 0.8087625 -1.325535 2.0398576 1.1501793 3.536566 2.680738 2.03233 -0.9303552 0.411404 1.0940545 2.4256203 0.4370224 -4.3369985 -1.869439 2.880475 -0.1321535 0.30294785 2.3969762 -2.0702586 2.5665007 -6.006856 -0.1457685 -0.45857722 1.9337873 -3.4853384 2.0842535 1.0245348 3.1150072 -2.8812513 -0.9875072 2.8682177 -1.9108561 2.6681411 -1.797501 -1.8556854 -1.1447891 2.0815241 0.10531579 -0.6203203 -1.3722469 3.912776 -2.2691376 -1.4205133 1.3602816 -2.1078656 0.5415325 4.661579 2.605143 -1.4782664 3.2373567 -1.6627753 -0.07896997 3.1363847 -2.4313407 0.9710836 -0.07876101 1.9967445 -4.252796 0.5080699 -1.5750157 -0.9078924 2.091754 1.1929817 0.48389345 3.7985482 -3.4145198 0.23751286 1.270032 1.4083204 3.7028515 4.569356 1.4707441 0.7328132 -2.9014986 -2.247145 -0.6617491 -1.9094731 0.8217295 -0.5732829 -0.65572315 3.8638525 -0.51116645 0.21806642 0.5945601 1.915929 -0.003658466 6.614543 -0.06359349 3.4757762 -4.3696 -0.967863 -4.3680773 -1.5901895 0.1655809 4.6118913 1.8737965	2-dehydro-3-deoxy-D-glucarate(2-) is dicarboxylate anion of 2-dehydro-3-deoxy-D-glucaric acid; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-glucaric acid.
12293	1.8267335 2.5784 0.95507175 -2.360214 0.5237261 -1.069348 -2.2265792 1.8391556 -2.621989 1.8518578 2.988938 -3.1686234 1.0579324 -1.1988242 -1.0920637 -2.2673817 0.928671 1.426754 -3.9685714 -0.30506015 -1.9470216 -1.5279356 1.0623459 -4.0201235 -0.9988835 0.90605825 -0.002565246 3.253941 -2.7569633 -3.3271377 0.24945527 -2.4704697 -1.1010907 2.692236 2.684974 1.735864 -1.1524163 5.0567536 -0.22460693 2.9646008 -1.2751181 -1.771323 0.15962803 -2.0980263 -3.7398124 -0.1788399 -0.4196966 1.3820761 0.41861302 2.8671541 3.0258045 0.9628351 1.8523135 2.346758 1.1140481 -1.8429486 1.3795488 -1.6673418 -0.55459327 -1.0581967 -0.93989074 -4.1449885 0.9044285 5.1549706 1.9341695 0.98093736 0.24633814 -1.6544507 2.1445832 0.50750804 -0.13821387 -0.5181133 -3.13361 1.6373943 -1.0088209 0.1260217 -1.4724481 2.9470782 0.34717292 0.42675105 -2.2534368 -0.65674704 -0.23881976 2.8804712 0.86199784 -0.22029932 0.9544054 1.5547954 5.3866806 -2.5236309 1.1352638 2.6076956 1.3705719 0.32717365 0.3028291 0.14370576 1.8639292 -0.5258482 3.1931808 1.6011608 1.6618769 1.0101918 -1.6623292 -0.27290535 -4.040537 2.0908616 1.0011363 -0.9311214 -0.1330888 4.3210244 -1.978407 0.857722 -3.6752462 -0.8001293 0.039636467 0.7036936 -0.17418261 2.1415467 2.157826 2.691818 3.9879198 0.63193864 -1.7744827 -0.97940934 1.2128721 -5.7049656 3.709973 3.6472821 1.3447578 3.5175593 4.867293 -2.14211 -2.7216237 3.2207038 3.2904313 0.7944272 1.1497086 1.898008 5.7209406 1.7688924 -2.6145172 0.61445355 -1.5916905 1.4832646 4.178219 -6.1323066 -1.7031864 3.725647 -2.8187704 1.749356 0.60052675 0.77745545 -3.201878 1.0520437 -1.8443204 0.9849662 2.9943836 4.1786704 6.2365375 -1.3522352 -5.573668 0.51096404 -2.797893 -2.9756536 3.094441 -0.62211853 3.4289045 3.7830794 -3.5517623 3.0440059 3.131286 4.928718 -0.47946915 1.491138 -1.2181388 -0.095208034 5.652308 3.325973 -4.2103972 -5.001133 0.7122452 0.5663172 -2.3830307 0.94828385 3.023076 1.3368175 -1.1699867 1.090586 1.0170145 2.7810347 0.55026704 5.381312 -0.16106579 0.40802908 0.27680686 -0.717863 1.5583348 2.8677697 1.4163921 1.1467116 -2.623569 -0.7763893 0.9499166 2.6525872 -0.21088877 -1.4500692 0.19435662 0.75589824 -0.2655155 2.1117609 -2.557283 -0.93048716 2.3119106 -3.6674895 0.7848852 0.7292849 -2.4778576 -1.7387695 2.9786196 -0.2663387 -1.3443455 2.783035 -3.107443 2.6021764 -6.957833 1.1225302 -1.7454565 0.54598415 -2.3338795 0.9148483 1.1353971 0.8641516 -1.7316773 -3.2542017 0.732934 1.6389354 4.9475064 -0.33494774 -2.2677774 -0.2497471 0.28607976 0.24745896 2.0107872 -0.49420533 1.14144 -0.057141967 1.8389804 -0.16601822 -1.649628 1.9961767 2.404736 -0.1206968 -0.54223716 -0.40400934 0.9772283 -1.3015813 2.5437725 -1.9717709 -1.9922137 -2.1582386 1.7009866 -2.1658115 -1.3635943 -2.7362099 3.260909 0.58291996 -0.48678654 -2.0608926 2.567751 -1.01702 -1.1204149 -2.1421075 2.127628 1.2750874 1.0678364 3.2548928 -1.6318144 -1.6779199 2.786622 -0.65290236 -2.2301128 -0.09493134 -1.1594685 -0.2962145 3.594582 1.779796 1.6878788 -2.3329985 2.514949 1.8718807 4.0392237 1.6788201 3.725404 -0.9151697 2.1893988 -3.8337686 1.0857078 -0.028930724 1.104998 2.5187204	Propyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with propan-1-ol. It has a role as a metabolite. It derives from a propan-1-ol.
71464572	2.0862796 4.0402274 1.9695973 -8.770837 4.346867 -8.750484 -2.7621536 5.886303 -7.233681 3.7885334 7.4071956 -11.930197 0.6278157 -0.8422029 -2.0033777 -5.3230658 -4.106585 4.5802035 -14.116556 1.0276103 -7.7292275 -7.905354 0.8342823 -14.010239 -4.048213 8.936858 0.6352302 12.199622 -6.1667542 -9.313508 0.49561924 -8.54505 -3.1515448 6.344861 8.053061 8.368376 -6.3465304 18.610455 -1.6730362 11.203914 -5.3005605 -9.330755 -2.4684494 -2.0941203 -14.216865 0.49207872 -0.9741744 2.312724 -0.14057188 7.3110805 9.740287 3.6250374 8.266166 3.7995858 8.067003 -8.511671 4.289169 -1.015608 -0.720532 -4.827563 -0.9778019 -13.804738 4.0274353 13.706338 5.076024 2.4925063 1.046962 -1.4667935 4.4447556 -3.973561 -0.42632937 0.5881263 -7.4452033 7.9283457 -2.9561949 1.77443 -4.310097 5.8476467 1.8113954 5.106076 -8.719736 -2.302982 -0.7994382 8.109236 3.848946 -2.890332 5.378026 5.0100226 13.620979 -4.2755194 0.19424562 6.691098 6.1586986 -1.1271555 -0.88967377 1.3688838 2.86024 0.005842453 5.241784 7.4012494 6.868917 4.1837945 -4.8861384 -2.600141 -12.712944 4.4671946 -0.36896473 -0.7082656 4.3058925 12.714526 -8.112392 3.9590297 -12.204381 -1.574313 3.8401127 2.8151507 -0.458598 5.9585195 6.8204145 9.347626 14.26966 2.392225 -8.284792 -1.1969165 2.7938056 -20.12631 11.738226 16.732412 0.11003485 7.438873 14.150054 -8.324438 -6.4149055 5.082232 7.456651 -1.8186898 4.2915616 2.8449173 18.434443 -0.97577703 -9.696162 1.4202051 -0.16249739 6.144511 15.340248 -17.53432 -2.8174825 12.036419 -8.72156 1.7471305 4.24225 -0.52831554 -12.708629 3.2713978 -6.2549534 5.633836 7.1986723 12.268542 18.199617 -0.74268204 -11.570518 5.707446 -6.212455 -10.934442 8.728973 -1.8061081 7.3234844 12.110348 -4.412426 9.72513 6.1652794 13.149814 -0.40351298 4.4054165 -1.8769222 -0.084797904 19.364895 6.8688884 -14.626501 -17.631628 3.96498 1.6551553 -7.285497 -2.1222408 8.933164 4.8548784 -8.2211685 3.6873453 6.6531363 11.584308 8.085018 18.392897 -2.8316398 -1.7897904 -1.4061171 1.0224946 1.7810024 9.250322 5.811699 1.2263721 -9.015202 -1.7804636 3.9576416 3.3208811 4.3757625 -7.036416 2.4383354 -0.10759437 3.1971786 3.1885786 -4.8115883 -1.2107314 4.4513865 -8.714371 -1.4558542 -0.006858334 -8.480034 -1.2104906 10.939233 -4.3522906 -3.542438 8.42884 -5.917755 5.237273 -21.705944 0.5437865 -6.5793467 1.795434 -7.1199317 8.138066 4.1481833 4.895252 -7.283742 -8.0720005 5.290954 1.1241199 14.40396 -0.39215413 -6.8855085 0.9140954 -0.85522485 -1.4138472 4.531401 -3.8843207 5.965047 2.7779644 0.80274236 -1.0416849 -5.4440002 6.5505667 7.2050247 3.0499809 -1.7505113 2.8707852 0.27908188 -2.4768054 8.752462 -7.239631 -6.519802 -4.808506 4.3186884 -8.37974 0.65040886 -6.551875 8.995916 2.403511 1.1189493 -8.2238245 10.160159 -3.5843892 -6.661743 -3.9058867 4.098423 6.2770576 4.3072405 10.909552 -3.8005047 -5.7701683 6.1120124 -7.7924504 -6.8494153 -1.6676276 -3.542422 -1.3100433 9.79427 5.067504 4.535209 -2.4237897 5.6947846 2.562376 12.762255 5.0016856 8.041177 -3.969118 3.7390208 -13.714641 3.0160952 2.7945552 6.453012 7.538299	3-hydroxyeicosanoylcarnitine is an O-acylcarnitine having 3-hydroxyeicosanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
67874	-1.8459351 2.820913 -1.4460465 -0.040625274 2.261011 -3.1652944 -5.738754 -0.41923395 -3.5381713 2.9586575 4.3860283 -2.128202 -0.2962417 5.620732 -0.34338018 1.3486307 4.108134 -1.2562977 -6.1202855 3.4872065 -6.2771907 -0.37690023 2.8357358 -4.2095985 -1.2770307 -0.922282 0.41927943 3.148077 1.1270593 -0.16616176 -2.4470878 1.3793335 2.6155233 3.183588 -1.7664535 1.641643 6.219138 0.21441981 -1.4520688 -0.7696363 -2.5026596 -0.14135882 0.9547714 -2.0445273 -3.3913696 -2.5424752 4.6959777 -2.7099578 0.5399687 0.6701701 3.3158805 3.934821 3.0266771 -1.0893317 -2.3259978 2.2297466 -0.9044428 -4.522379 -2.7684503 -1.0478886 1.4046015 0.52436876 0.5774853 -0.6324879 0.43749684 0.7603826 1.1414552 -0.030318856 0.89320564 1.8039756 -1.3864222 3.0331318 1.1329032 1.5737827 -1.9793464 -2.6734767 -0.2996678 2.2838686 5.6104913 -0.23302767 5.0058813 -1.7335184 -0.24180809 -1.5260903 1.3431174 -2.6768444 1.6271003 -0.12732194 5.8068867 0.16749161 -3.5580144 -7.425448 1.0548781 0.45484096 0.56629705 1.0665526 2.0898967 -0.30423892 -4.18988 1.9079617 0.7766751 -1.4775028 0.048763216 -1.379566 -0.17609483 3.1628253 -0.538694 1.335636 1.403497 1.7433578 -3.778772 -1.9718457 -0.27588013 -2.041515 0.24682125 -3.2003276 -1.6436446 0.28671664 -0.3205643 1.3877248 2.3439295 -2.9487035 -3.9206853 -2.3208277 1.757064 -3.3119214 3.4890249 5.0255456 0.64610434 2.6436791 2.7882726 -2.009792 -6.2271113 2.1776037 3.4660828 3.986133 -0.9172622 -3.3256955 0.024633586 0.85101193 -0.6130647 1.8191264 2.7210598 4.990773 6.59163 -6.8029017 -2.192819 2.7110438 -4.097006 2.238137 3.018637 -5.287618 -3.6725988 3.5521846 -2.2299323 -0.9389163 2.5301247 2.3365111 -0.20079765 -2.9778714 1.2867063 -0.9579542 -1.4181477 -0.55576426 -0.46708572 -1.284828 7.1907945 -0.15534174 -1.714593 -3.2471423 -1.5891132 -0.4025364 5.8782787 -0.30617267 5.5421743 -4.6479707 4.7698393 -0.5404214 -3.069542 2.2452376 6.9264183 0.68418384 -2.3938642 -1.8871673 4.928923 0.16519421 -5.231763 0.6800254 1.181692 2.2456067 7.7123723 0.6557899 -0.10688822 -4.6291566 -2.1686935 -0.8340534 2.4149618 -1.2726796 -2.3115432 2.343787 2.024367 -2.9322991 1.1826928 0.973567 -0.25173807 1.1070889 -2.3491118 -2.2082977 4.301411 2.1369624 -1.7690779 3.7350242 0.57359195 2.5106313 4.285917 2.3734448 -2.854526 2.832268 -3.8542714 -2.3880792 3.3964274 -5.1912637 -4.300531 -4.372664 -3.9214776 -0.8605811 1.976028 0.09621734 1.6300567 -1.1299887 3.1926003 8.604473 1.8955907 -1.4073896 -1.3712666 2.050674 -2.5199378 2.7376657 1.4663105 -1.5576749 0.46171674 -0.741254 -1.0533484 3.976701 0.049318254 -0.7914254 3.3888545 1.7770813 -4.355833 1.4035715 0.8973803 6.41874 4.615815 -0.4702621 -5.46938 0.43008775 1.6775565 -4.491421 0.28550112 -2.530595 -1.8137884 1.0072259 -2.9759994 0.96894306 -4.3842225 -2.898326 0.36008602 -0.08016184 0.78562605 2.1367943 2.51261 -0.63336486 2.1243448 3.6522083 8.632895 -3.080294 1.8721758 2.1512783 -0.38698253 -1.2495772 -5.7501097 -2.4822009 -5.6811514 3.695037 2.2976184 -1.1062567 -0.05087389 -4.2660503 0.799068 2.139466 2.4967828 2.6596143 4.4575377 -1.7889923 2.0183365 -4.5611534 0.6764301 3.7781396 1.867528 2.2242074	4-(trifluoromethyl)phenol is a member of the class of (trifluoromethyl)benzenes that is p-cresol in which the methyl group is perfluorinated. It is a metabolite of the drug fluoxetine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of phenols and a member of (trifluoromethyl)benzenes. It derives from a (trifluoromethyl)benzene and a p-cresol.
24796650	0.8530128 2.473405 0.47003877 -3.0031946 1.1668123 -4.8375826 -2.3836606 2.5269864 -2.6324415 3.7397575 5.661506 -5.123225 0.44403464 0.84597117 1.8698704 -3.7009523 0.12473391 2.7127254 -8.551647 1.461309 -3.8940659 -2.474665 0.16692121 -7.3797894 -2.139831 2.4002817 -0.28534156 7.0156555 -5.2156186 -2.9505506 -0.40370566 -2.46703 -1.409366 4.9558063 5.882544 4.732935 -3.1191607 8.842817 -1.9516672 1.7415452 -0.42070568 -4.7169805 0.45500827 -0.015571702 -6.259448 0.7230296 0.76210874 0.471483 -1.0860096 5.6818533 4.027322 3.1658785 5.7327137 4.0638013 1.0494481 -2.6818652 -2.0954053 0.56655496 0.036989175 -3.6922572 0.40941596 -5.868529 -0.33464214 7.0469947 1.2110393 0.91460603 0.45740843 -1.5834924 3.0823076 -2.0960598 1.8464493 -2.467045 -2.1058962 2.3898149 -1.5482467 -0.1862517 -3.180223 6.884315 3.0930629 2.5190916 -2.2548149 -0.9975213 0.35892987 5.3396525 0.39917296 -0.81854916 -0.93221223 1.5820963 8.479551 -4.0482006 1.4868965 2.7543833 2.5725033 -0.7250491 -0.08802451 -0.9483404 3.2251198 -1.4868441 2.8485556 4.6191583 0.7300498 2.8655682 -4.6506047 0.82850957 -4.171144 3.7473898 -0.15409666 -0.8043295 3.0176926 5.174036 -6.832697 2.8371918 -4.447051 -2.5058157 0.9058032 0.6299221 -1.6874892 4.100307 2.7428768 8.3011 8.814986 1.9390378 -2.9257882 -2.2197278 4.598708 -10.469623 6.76116 5.5468574 -1.399763 5.618295 6.951684 -5.4719152 -2.444522 4.066461 4.3763323 -1.5460467 4.723454 0.2609438 7.613208 2.0635922 -5.2204156 0.9594022 0.14950742 1.5135094 8.38485 -8.382464 -4.3622355 7.433287 -5.168669 -0.12608959 2.0667784 -1.9860986 -2.2825103 0.45238888 -2.2912786 2.7927058 3.022251 4.925102 9.498324 -0.5574689 -6.4655237 1.9192555 -4.585208 -2.0935059 5.222811 0.26303652 3.9045742 5.5409336 -4.2856803 3.3819048 4.9073863 6.504836 0.64847064 0.662048 -1.8097717 0.925304 9.604279 4.5131307 -5.8787794 -6.3775163 -0.8113072 4.271189 -3.288303 0.5035876 4.8318157 3.9703782 -0.88694113 -0.20135163 3.43247 4.5521564 1.885676 8.8076725 0.45682046 1.1424674 0.5950251 0.23984808 3.3765864 3.6784098 2.6380384 1.1410974 -4.0136065 -2.2772195 4.0736365 3.1018279 2.1942792 -2.3774667 -0.57615876 -0.6293049 0.5498165 1.7792512 -4.6099606 -0.3960004 2.0193846 -5.8735337 1.5363413 -0.72647834 -1.6555412 -2.9050496 3.1719372 -2.813512 -3.8064241 4.2595673 -4.904967 3.4428122 -9.617814 -0.17188859 -3.9507148 1.164148 -1.6083068 4.3241796 1.0185403 3.3413088 -1.257765 -1.7368982 0.31116852 0.04413805 7.748824 -0.47147748 -6.087028 -1.9354656 -0.9833454 -1.7889513 2.0141914 -1.1023914 0.48726952 3.1383739 2.9528475 -2.6884627 -3.3214748 4.817281 3.1464126 0.6408615 0.4981084 1.6485763 0.31077248 -2.3467982 4.2340264 -4.8611712 -4.242633 -2.9885106 1.8851233 -3.507537 -0.5176447 -2.3343344 3.2134752 -1.5507839 1.6801922 -2.0459204 3.830247 -0.20804295 -2.6882067 -3.6219492 0.11463696 3.1714008 2.3937125 7.0057745 -1.5764681 -2.4706123 6.32582 -3.4357731 -4.753467 0.10362464 -2.6397934 1.1379161 7.689732 0.8854083 2.4724803 -2.1236234 6.458606 5.134105 5.824901 -0.48032224 5.2286854 -1.3972688 2.516982 -3.3997924 1.7083067 0.2775001 3.3717594 2.916803	(3Z)-dodec-3-en-1-yl hydrogen sulfate is a sulfuric ester obtained by the formal condensation of (3Z)-dodec-3-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-dodec-3-en-1-yl sulfate.
86289541	13.201816 24.534933 2.3255498 -10.547637 1.013861 -30.293169 -9.474069 14.350297 6.4869523 21.181654 23.25109 -21.774149 -2.6985073 18.930109 7.5476713 -9.508426 12.632681 -3.862074 -37.090866 18.33906 -30.479544 -25.244865 -27.779724 -16.746563 -25.680859 9.738191 4.196431 32.556396 -8.745905 -20.605747 -0.40124518 -0.030753791 -0.2541657 20.97566 28.72609 8.6901455 1.5098263 20.536373 -6.2679415 6.513652 -17.789135 0.42094883 6.5565405 -9.36065 -17.78278 -2.9805295 11.90603 -2.95322 -6.4620304 12.095201 27.331202 -5.0796733 16.944359 8.685266 20.52945 0.22157836 5.0115867 2.9398518 -10.332487 -11.08682 10.002365 -18.635677 5.6117435 20.702957 -5.9317822 -0.9268688 11.351912 6.9128337 7.1517043 -1.4049238 -4.477363 9.581668 -24.090944 5.3437567 2.5036323 -3.9910471 -20.209995 16.102907 10.367994 10.922435 -11.144134 -11.833396 -2.7390318 15.072857 5.3117814 -10.875628 17.719746 4.725786 29.969934 -13.623296 0.059590943 -3.3287508 1.7447566 4.566516 -11.603239 8.364547 12.319157 -0.37064976 0.6000841 2.5838985 8.861522 -1.1407218 -18.862898 -1.1829606 2.198407 -0.54227847 -7.6276207 -10.341112 0.2278494 29.509075 -27.673977 -4.0004635 -7.7458887 -1.6881893 21.40185 -4.8842955 -3.8132603 -1.5184524 19.281984 20.016188 21.916574 0.72530705 -28.835304 -3.1224074 18.118979 -32.231606 37.813923 21.064264 -6.097917 27.353817 18.80208 1.6879824 -25.892235 17.782953 30.095179 4.4730873 13.6164465 4.656122 33.805767 20.21554 -7.4152436 -4.9266915 4.1972985 21.928892 24.587992 -26.168396 -9.388262 28.81794 -24.226536 1.9793837 9.402654 -2.7961702 -28.72384 3.7771747 -0.16168183 0.55319387 22.174458 22.883863 25.160994 -12.412394 -16.645615 5.512475 -26.82316 -16.229671 -3.0827188 -15.431235 32.24615 11.556431 -22.195774 -3.9755917 3.967245 14.923325 11.158715 -4.654187 -1.4941301 -12.5210495 21.847614 18.858086 -2.7392652 -5.355227 0.58802843 7.197946 -13.872388 -3.895253 16.699654 1.6584113 -4.8776855 -0.6511798 6.8264 4.5841637 21.540318 19.542067 8.099866 -10.773951 -6.484361 4.827848 9.860686 -3.1682193 -1.47235 0.4746098 -6.0642643 -10.953685 17.58933 24.173494 7.070459 10.379702 6.890608 -3.427663 15.386622 18.928633 1.8501844 0.268285 -5.398943 -1.1317248 0.89171326 13.172801 -3.3426747 3.4260416 11.016279 1.5366987 2.8443866 -15.492216 -12.950446 7.0293894 -16.380032 -17.588917 -5.9110713 0.79438037 -0.47506 3.4943266 -1.8594222 12.341454 -0.9521053 -9.013776 6.366757 4.8482385 21.352337 -4.623284 -0.024631873 -12.406068 0.97394097 -1.6032888 -5.1219087 -4.6381273 6.152631 -2.4450881 2.826673 -1.2686011 -5.9298706 -6.349963 17.06237 8.5479555 4.6108484 2.986043 -4.8325195 15.312334 9.87234 -20.738224 -1.8386831 -0.1630581 -7.14282 -4.946344 -7.45329 -1.2892834 1.4563076 -7.0396123 6.8080473 1.7943615 14.1508045 -7.317575 -1.5957906 3.7220285 9.3847 6.667104 30.830662 1.0213442 -0.5022195 -14.376016 -1.5953261 -5.398394 -7.2820587 -11.245629 -8.498149 2.9066398 15.216402 -15.9474535 -12.209431 -8.668547 15.982569 -1.581978 18.422794 0.92486596 25.06082 -7.8585176 -0.909463 -27.13006 -1.9415514 5.938798 5.865401 11.668794	Delta(4)-dafachronoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of Delta(4)-dafachronoyl-CoA; major species at pH 7.3. It is a conjugate base of a Delta(4)-dafachronoyl-CoA.
86289279	3.1719546 5.543057 2.5399885 -5.9039674 0.07389304 -3.2368708 -4.733908 2.3458228 -8.310733 6.4480066 9.662553 -6.606592 3.137431 0.25645489 0.6757764 -3.3787606 2.5715673 5.9225283 -9.430107 0.59549415 -1.807488 -1.4875753 0.75305194 -10.318845 -3.7043347 6.0385866 1.0127391 10.088766 -4.901569 -5.156086 0.888146 -4.879807 -3.0004196 4.0414424 11.173965 6.389728 -2.4443607 10.786821 -1.4635472 5.2304955 0.9455009 -10.092355 -1.3038752 -1.470743 -7.9697723 2.5398102 -0.8375998 2.4595525 -1.3546586 5.030404 6.6125407 4.850455 6.727466 5.0504875 2.1749575 -6.872976 -0.41875154 0.122674905 0.90093106 -4.193208 -0.84309417 -9.399082 -0.39751744 12.019423 5.0648837 0.6394226 0.21297207 -1.3613195 3.5955412 -7.5108852 2.2185965 -3.1517546 -3.6157858 3.2608151 -1.1832643 2.6589665 -1.1950411 8.385841 3.270631 0.8497663 -4.5381584 0.6805772 2.1671977 9.001094 1.7385018 0.026903016 0.5664978 0.20777938 11.147508 -7.749926 2.4461699 4.2912927 7.763535 -3.337663 -0.9908228 -1.5539777 -0.3833442 1.0409772 3.6863322 5.731152 4.19724 3.0921397 -5.192765 -0.28168532 -7.79038 6.2290583 1.0822287 2.2096195 4.9090147 7.396497 -4.871084 3.4240153 -9.489525 -4.437768 -0.12727143 0.6796926 -5.8443427 6.237485 6.172915 9.486189 13.129078 2.296537 0.14232181 0.80797744 6.851739 -16.72176 7.5177336 11.555253 -3.1253614 8.937377 10.074916 -8.030909 -3.9866767 2.9079688 7.291376 -3.5121675 4.2361054 0.95834035 11.355093 2.8490698 -5.203238 1.2143486 2.3556988 3.919382 8.719728 -14.071566 -4.786222 10.119361 -8.179472 0.15635067 0.5577352 -1.5411088 -8.092556 2.8045497 -3.7236276 2.756359 1.6732355 8.665738 14.07831 -2.025927 -9.753026 4.2405868 -3.0856624 -5.6383514 8.965503 2.0860424 2.7850802 9.758487 -3.3784993 6.538606 2.1419988 7.484255 -1.0029563 2.4667475 -1.3445566 1.4764671 11.419141 3.234436 -8.964791 -7.6417212 -0.33562952 2.3721075 -3.8600633 0.240187 6.914185 2.9405837 -2.0743089 -1.1762646 4.535878 6.8585606 1.0516336 11.157788 -1.0882406 -0.4194075 2.0102546 4.8351974 3.8661218 4.824727 5.794492 2.9578357 -1.9558737 0.8105956 2.889328 1.1566876 3.174732 -6.1438527 0.20004383 -3.4034653 1.3110473 -1.622339 -4.47003 1.6237279 6.434725 -9.8264065 2.0985672 -3.4768763 -1.3924539 -4.6100492 6.6373286 -4.898212 -4.136961 8.210077 -5.3686357 4.1650662 -16.191124 3.9304125 -7.0943007 -1.5572776 -4.464103 5.463115 3.1039166 1.3002875 -1.9411656 -4.2413363 1.4292096 0.05381372 10.044059 -1.5838834 -6.4598274 -3.2071114 -2.4806135 -2.5706382 2.6662183 -2.184969 1.1777556 5.4320593 -0.14973423 -0.76669335 -4.0963893 11.101473 7.421496 0.054171342 -0.75930643 2.202745 4.063992 -5.2404876 7.9309926 -4.9240537 -8.679281 -5.140151 2.961483 -4.764785 -3.2954426 -3.9576738 3.9666572 1.2490749 5.2093015 -5.154786 8.2322035 -2.0746303 -5.0960307 -3.1632261 -0.37982976 1.8793871 -1.1723433 12.524221 -1.7005662 -0.41857418 8.235492 -4.842911 -6.3092885 3.3634658 -3.8383207 -0.09732645 7.9639916 6.2773347 1.4598424 -3.625811 6.6587615 7.9564238 4.676237 2.2453182 4.9739227 -0.46419185 4.5250926 -3.1379137 3.8970568 0.7826405 1.4410787 2.9256978	(8Z,11Z,14Z)-icosatrien-1-ol is a long-chain primary fatty alcohol that is (8Z,11Z,14Z)-icosatriene in which one of the methyl hydrogens at position 1 is replaced by a hydroxy group.
167265	0.17973651 -0.18089083 -0.6748567 -0.27118936 -0.5946769 -9.780554 -2.3126097 4.5385633 1.264483 5.459081 9.979589 -5.6579695 -4.753917 2.5260794 4.5448685 -8.791322 -4.4628096 -2.112181 -8.863678 3.1472163 -10.577875 -3.295838 -2.6847444 -1.6590598 -0.5521689 -2.9319687 0.43048322 0.8140473 -8.659924 -0.9913623 -5.9166956 -3.89685 -1.8280473 5.4413543 0.8622641 2.8068295 -3.438926 3.871026 -3.1966681 -0.3025576 -1.5466503 -2.9424715 2.4329345 4.5298877 -3.4635756 3.0287383 7.9338627 -4.6728606 -7.933674 3.2022042 5.1205754 1.5126696 7.952808 6.7141457 -1.5757056 5.5321703 -5.265578 0.8767954 -4.993824 -2.958279 6.6052904 0.24717431 -1.7249998 -4.4229603 -5.5913596 1.6844802 4.345135 3.5165713 1.4497683 -0.020512216 3.5593638 -4.721613 -1.6410321 -2.7323537 -4.2176566 -6.2619834 -5.2359147 4.051922 8.563904 6.8139615 2.5394828 -6.072961 -6.545474 1.438514 -1.0397291 -2.308512 -5.2597556 6.897773 4.3846574 4.2155123 0.46090472 0.22981142 -8.735225 2.1140735 -3.2989023 3.9277792 12.114582 -3.6245615 -2.1462734 4.3925 -5.5169797 1.2200218 -6.9830832 3.1536465 -0.29853746 -1.7483257 -2.8384275 -4.4099197 3.9735758 -0.5769007 -14.611939 1.5095154 4.4919095 -2.563619 5.5451713 3.908079 1.0809225 -2.8931568 -2.838923 9.284911 9.1169405 -2.582704 -7.7236032 -7.508556 2.1482606 -0.42288196 6.30613 -2.4691832 2.8203707 2.9247942 1.6417347 -2.9262078 0.6453424 2.6277735 -0.3801704 -1.0325973 11.875751 -4.663667 2.6762037 2.4007215 -5.164863 -0.52236813 -0.19885188 -0.983562 9.36485 2.6365418 -3.9129815 6.576987 3.202469 -2.548913 4.163912 -5.3772116 1.9145386 -7.0835347 1.5406401 0.8911683 3.669353 -2.8555768 -0.40235204 4.071262 0.1486992 1.0720644 -6.742352 5.0401316 2.4645386 -6.245905 3.2570188 -0.9584576 -6.5138874 -1.2929025 7.4743986 3.2672582 4.067919 -0.97160536 -0.16466704 1.7338873 7.778039 9.956661 2.8490198 -2.517465 -0.96516776 9.807431 -3.2378204 -0.9141462 -0.633955 2.2594736 0.35416546 4.0757556 4.513073 1.3954986 5.729124 9.435431 3.9687753 5.0124936 -6.996016 -4.317528 7.470869 1.0217917 -3.1769617 -1.3087256 -5.5834165 -11.195434 9.561791 10.779323 1.4882039 3.355007 0.41118193 2.5852287 5.0380836 9.1884165 -7.271116 0.50266874 -4.079492 2.4000754 3.3304698 -3.0119605 1.6060783 -3.5706863 -4.657699 -0.40068334 -3.4389179 -3.6940079 -5.184235 3.053471 0.01907891 -8.781683 3.6251893 1.7013711 3.416214 0.12826554 0.24157184 7.912585 -0.19184509 6.174507 1.4163324 -0.8337009 3.1018286 -0.8419063 -1.6172383 -2.1696944 3.9171855 -4.573691 -3.5736654 0.12451139 -0.59170264 2.4651234 8.482902 -0.41011646 -2.2607677 -1.0975785 -0.43346933 4.2616982 3.7479222 1.0773332 -6.354602 -0.80076486 -0.22657809 -4.4269967 3.7299862 -1.5943123 4.07153 -2.436924 4.6322446 3.5639052 -0.4218172 -4.4311943 -1.0318422 5.5176992 1.7266228 6.4928513 3.901016 -1.7563907 3.5982282 11.786268 9.555901 -0.68806475 7.1880035 -2.5727215 3.0681624 -2.9040751 -4.1049185 -4.3355365 -7.4838753 4.3803573 13.539648 -9.069379 5.568955 -1.6160249 6.95965 3.0949767 14.014659 -4.170395 7.558288 -3.4165156 -1.2546593 -4.475097 -4.7710705 2.616889 9.857621 1.4492054	Iron(3+) sulfate hydrate is a hydrate that is the monohydrate form of iron(3+) sulfate. It has a role as a mordant, a catalyst and an astringent. It contains an iron(3+) sulfate.
6992304	-1.0182489 3.5845828 -0.95082366 -4.465684 0.93352956 -5.9632187 -3.001411 3.2181032 -4.272528 1.7508641 3.149843 -4.3772397 0.9312904 -0.17189166 0.3336075 -3.2729743 0.07173272 -0.025242623 -6.2836385 3.8467178 -4.9155507 -2.7878928 -1.7007152 -5.591041 -0.40753824 1.2979751 1.5284444 2.6981883 -2.5108519 -5.0108843 -1.3741672 -1.8510079 1.6644819 2.5902767 -0.022848792 3.8886225 1.620556 3.4961934 0.5549497 4.761959 -3.6330998 1.0373948 0.8053415 -1.452364 -5.7191873 -0.9807216 2.401228 -0.4538397 -2.2219114 2.907343 4.527506 1.8674394 0.6897937 2.9863603 0.3274363 -1.2114806 1.1818134 -1.775959 -2.2740557 -1.3935163 -0.736114 -1.5221686 3.1928136 2.8052754 -2.4017332 3.0293043 0.598816 0.3565662 -0.7304566 2.0154464 0.4848514 3.997929 -3.7066245 1.0405972 -1.9316258 -0.45453686 -2.01172 1.2857215 1.1489098 4.6686234 -2.0304306 -3.498032 -0.12176225 2.1004798 0.8868564 -2.1647894 1.0165417 0.8474828 3.633435 -0.42374802 -0.7934058 -2.187089 -0.47483033 2.5144124 0.28028816 0.4962027 -0.12153755 -0.9821824 -4.592126 0.2046842 0.6639489 0.48079163 -3.027482 -3.013343 0.953368 -0.85477537 -0.30564016 -1.8225384 0.3433976 1.6449202 -2.166038 -3.7244756 -4.631184 -0.9414685 2.4782393 -2.349092 3.5791953 2.5437105 0.35942683 3.785793 0.80313617 -0.7766397 -4.300554 -0.38167337 4.1669354 -4.614129 3.4675572 5.256326 0.4313747 0.15058 6.3213854 0.9063237 -4.0856786 2.629085 4.54217 0.23580383 -2.3617122 -2.5410826 5.2180047 0.82854974 -0.8665889 -0.71607256 1.2372472 4.144717 7.8684106 -6.811142 -1.1750484 2.5257459 -4.6710863 1.443443 5.9648833 -3.464916 -6.04505 1.6250837 -1.3577869 0.9003812 4.4062543 2.1904304 2.8714194 -4.162693 -4.382009 -0.35907555 -2.5058339 -3.6069412 2.9061985 -4.026172 8.835138 2.2468324 -2.510598 -1.0873299 -1.691853 0.52453506 4.0064993 0.13895345 1.5065947 -2.7106721 7.406813 2.4937544 -6.7618346 -5.2387633 6.387306 -1.2065842 -4.64156 0.71142435 4.7744064 2.801891 -4.0845227 0.7276558 0.4544733 1.7853494 5.8537054 1.3215367 0.7820903 -3.7575748 -3.5707974 0.34694287 2.666319 2.0825336 0.63461244 -1.930856 -3.0514727 -5.2740264 0.93860734 2.3928702 -0.17842811 -0.7523378 2.6577086 0.3888105 4.4633555 2.95517 0.8305785 3.913382 0.9399364 -0.013454273 3.406015 1.1866034 -5.0851517 0.69285333 1.8678355 -1.2483215 0.46855003 -0.87334824 -4.0231395 0.9988762 -6.3714843 1.1736779 1.3212683 0.7687556 -3.3475428 0.6910306 0.15721524 4.99742 -2.2373924 -2.601629 -0.051704083 0.9938303 0.60589266 -0.36925912 0.32643008 -0.24958318 1.6200929 -1.3338487 -1.5379031 0.34456027 0.31030285 -3.6862862 0.4198038 -1.0738937 -4.0143185 1.9297413 3.993088 4.0826716 0.19971082 0.39419198 -3.4850142 0.5212325 5.106295 -3.513076 1.0022674 -2.860375 -0.1957106 -4.140226 -2.6701405 0.8787843 -1.8371865 -0.5251918 1.2272977 1.9355409 2.7380574 0.23645175 -1.0375651 0.09779981 2.7951643 4.949281 6.651976 -2.952371 -0.07745139 2.256709 -1.8923168 -0.8729395 -4.963455 -3.2708561 -1.8240614 3.4123127 4.354189 -1.5001632 2.9593513 0.79746217 3.82422 -1.9362974 5.82921 -0.8705492 4.3549166 -1.8188142 -0.11866922 -4.5172653 1.4850069 0.9444671 2.34444 3.690943	Phe-Gly is a dipeptide formed from L-phenylalanine and glycine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a glycine.
688483	-1.2299234 5.7743964 -0.3097429 -2.8288467 0.3753383 -6.3124905 -5.755186 0.9818262 -2.155242 1.8421301 4.6433754 -3.997905 0.0562685 2.1984723 1.8804568 -1.929544 0.6100992 0.7558743 -9.330542 3.8336978 -2.0916078 -1.1437618 0.64538485 -4.820918 -2.037412 -0.42544585 -1.0049524 5.716073 -2.0432644 -3.9455254 1.2224016 -1.9597285 -0.3666008 3.0301335 1.4811082 2.8786068 -0.28821546 3.6264007 -0.15302077 -0.03075186 -3.0592222 3.5349517 -1.1151974 -4.205275 -2.071422 -3.594544 2.228485 -1.1120713 -0.23906241 3.3766088 5.585416 0.39302462 2.6264179 1.5352553 0.83412176 -0.7325904 -0.32736906 -1.8489273 -3.847283 -2.0788448 -0.9437819 -2.7179954 0.08777186 4.454387 -0.3217244 0.19189617 2.014864 -1.8186446 0.71495885 3.565911 0.96465003 2.5343473 -3.2575622 2.1667998 -2.5914485 -0.16781193 -4.6448197 5.373937 3.302483 6.8436227 -1.5786096 -2.6775184 -0.35223943 1.3847114 0.81989884 -2.4294264 0.9597255 0.36178693 8.114027 -1.2415541 -2.4105234 -3.175747 0.4089546 0.7607832 1.4412695 1.6549697 0.9121956 -1.2474059 -1.0149213 0.12001583 1.3561604 -2.0760138 -3.5862677 -3.1227489 0.15684013 0.3083426 0.32337597 -3.912766 0.3611256 2.178395 -0.73363924 -3.242057 -5.712522 -0.17643006 5.428945 -1.0996429 1.0113168 1.9898652 0.8906544 2.084009 2.6887896 -0.20515244 -3.791635 -0.14612703 4.168221 -7.2035174 5.1642704 5.900624 -0.95660424 1.7485418 4.788359 -0.244362 -4.9122663 3.5277154 5.663276 2.1775193 -2.0892153 -0.5391858 4.1041007 2.5239563 -2.7418513 -1.8705988 -1.9640152 1.9279287 8.629905 -7.6454844 -0.54613656 3.228022 -4.053465 2.1516585 5.8045826 -1.2168353 -7.347763 1.7513461 -1.0456929 3.0442836 4.7642584 2.512049 5.0892 -4.9620647 -5.6293793 -0.8532205 -2.399222 -2.5269043 5.6551843 -2.5635908 8.796341 4.0403194 -3.8183026 -0.25545233 1.7926437 2.0361166 3.8362336 -1.0860204 2.2432568 -1.9323281 5.2245154 3.1829672 -5.2019563 -4.0084767 2.9408958 -0.053719006 -4.844783 -1.057271 3.0581317 0.5599065 -3.430321 2.3850412 0.99799174 2.2743785 2.7843716 1.3808398 0.5654525 -1.0201555 -2.5025764 -0.34552014 2.4974074 0.4201861 0.640248 0.1316337 -1.2775013 -3.893639 1.4010894 3.532524 1.2986987 -1.0037476 -0.56356907 0.11540523 2.8280683 3.1009126 -0.596635 2.0674691 0.7542094 -1.2033184 1.7546558 1.8614401 -1.87369 1.9799106 3.5846715 -1.3375993 2.6497517 -2.678241 -3.6471636 1.0427302 -8.459279 -0.438331 1.8110852 0.34695804 -2.0310435 0.40973544 1.6584783 6.21938 -1.1290169 -3.247464 0.15328385 0.72692925 2.4501438 -0.28158543 -1.8133404 -2.1836288 1.2305411 -0.5040494 0.09035306 -1.7754551 2.1291199 -1.59189 0.6270638 -0.4982456 -1.2247055 2.973112 1.3103657 2.9236948 2.6944208 0.047842644 -2.0170324 0.07586512 1.9064771 -5.2503524 0.07521367 -2.0956392 -0.15062556 -3.526663 -1.9221627 -0.29239953 0.1190745 -0.895962 -2.3727167 1.677512 1.1227406 0.54570913 0.19371562 -1.5319495 1.200013 3.005823 7.2906055 1.0099728 0.76385605 -0.27505335 2.1185505 0.021867577 -3.6317408 -4.427131 -3.8389292 2.6409745 5.3314767 -1.2651817 4.008895 -0.8406172 3.5020614 -1.2101814 3.058377 0.6963938 6.54471 -3.1677468 2.9980721 -4.281064 -0.55838525 -0.06484499 1.8346777 5.2706223	(S)-methocarbamol is a 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has S configuration. Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enantiomer. It has a role as a muscle relaxant. It is an enantiomer of a (R)-methocarbamol.
67678	-0.7966759 2.9418123 -1.154522 -2.640514 0.69407475 -6.106575 0.722841 2.059211 -2.7076359 0.8909629 2.4278054 -5.639358 1.1472902 -1.0190959 -1.1867893 -2.5289576 -2.0225365 -0.51690257 -7.435534 4.818363 -4.208211 -3.7593007 -3.9103932 -5.4141526 -0.98087436 3.3662636 0.8907345 1.9881696 -3.529315 -4.221071 -1.4495645 -1.5164506 1.822941 5.5501604 2.4813406 3.3045814 -3.6836677 4.0892954 2.3243544 4.9283986 -1.1089872 -0.96371937 0.0818883 2.236455 -6.131014 0.4930343 0.2542458 0.7830161 -3.4149525 3.3930194 3.3860106 1.3860478 0.12711228 3.1739693 2.9867175 0.20658185 1.4010657 0.66802514 0.28102952 -2.6449156 -2.6584451 -5.212107 3.620411 6.946138 -5.1293335 3.121763 1.8296723 2.5920968 -2.5914643 1.9388134 2.8757608 3.4766293 -3.3606112 -1.0215039 -3.0046308 -0.23768958 -2.6892135 0.28013545 -1.4654324 3.6690357 -5.436418 -0.5169834 -0.25933558 3.400791 2.6154294 -2.7292032 -1.9185201 3.0356464 1.7271829 0.40913892 -1.206533 1.2528646 -0.7234814 4.0498667 -1.7444079 -0.12478444 0.44483697 -2.0908737 -2.62661 1.5548279 2.4413521 3.1099613 -1.4990038 -1.1913824 -1.1546739 -1.4815781 -0.7151177 1.6716921 -1.6188152 1.5968634 -1.4084123 -2.962895 -4.0563617 0.2569871 -2.256485 -0.8683355 1.3026017 1.4329937 2.7067142 4.113234 -0.06123376 0.7472856 -4.2920613 -1.42231 1.3402857 -2.7673512 6.733335 3.7004182 -1.9430423 -0.7573535 5.655997 0.8362341 -1.7316983 3.7883272 4.477694 -0.94563615 -2.0448997 1.5708991 7.16915 0.87910163 -0.5647007 1.1389881 2.077849 4.4954815 8.344574 -4.9953012 -3.1338212 5.0431733 -2.9528158 1.7681383 1.9096518 -0.6042328 -3.2227318 1.6307333 -0.254878 1.9790587 3.058471 3.477539 2.4844508 -2.198724 -4.6895933 0.9970667 -1.1922727 -3.423467 0.39130676 -5.243394 7.713127 3.9390824 -1.0725695 -0.3388363 -2.3134632 1.2710967 1.4235799 -0.53108406 -0.30432734 -1.1424725 10.040946 2.5564177 -4.3970137 -5.959696 3.231619 -1.9216273 -4.5477567 -0.257631 4.622566 4.998354 -3.1825361 -2.7436864 4.2245064 2.1414344 4.9333177 4.2143803 2.0801275 -4.763435 -3.1382916 1.5934358 -0.20834571 1.4196029 2.957235 -3.2564611 -4.945088 -2.464418 1.1821979 1.8939126 -0.36987793 -0.8559226 2.2059674 -0.78727585 3.4048493 0.55563945 0.36302108 1.5548618 -0.09637577 0.3042828 3.1013203 2.4400787 -4.358707 -0.42408603 3.4642332 0.7744234 -1.9487312 3.1113591 -2.650632 3.7974727 -8.539659 0.2532953 -4.0654984 0.33110428 -4.214569 3.8871856 0.7648579 4.949339 -3.416588 -3.150546 1.1371117 1.9397731 3.437663 -0.55252945 -0.91608196 -1.8516216 1.6757175 -0.09601922 0.7171856 -1.2404499 -0.3453049 -2.82469 0.61229986 -3.4945695 -3.7038794 1.1349343 4.582662 2.2116716 -1.4727163 1.7876734 -2.0213943 0.6070533 5.245197 -5.269686 0.54711676 0.70630383 0.5225963 -4.421517 -1.3415129 -1.1612961 3.026473 0.06659495 7.3883104 1.7642317 5.858432 -1.6073073 -2.2315898 0.04917588 3.8424442 4.4886456 5.075492 0.4015449 -0.41788185 -0.50865024 -0.804638 -2.9915874 -3.6344354 -2.1030529 0.21906628 1.6593201 4.9811974 -0.6372273 1.1083915 1.2612834 4.290164 -0.16037327 8.699141 -1.6501677 2.9175763 -2.7364051 -0.46898633 -3.7786567 0.7158562 0.6043461 4.0420065 0.4517652	L-cystine is the L-enantiomer of the sulfur-containing amino acid cystine. It has a role as a flour treatment agent, a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and an EC 1.2.1.12 (aspartate-semialdehyde dehydrogenase) inhibitor. It is a cystine, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-cystine anion. It is an enantiomer of a D-cystine. It is a tautomer of a L-cystine zwitterion.
23259926	-2.3635035 10.4413595 -7.5771437 2.092239 -3.7470322 -8.560163 -9.300483 1.0502852 2.5018332 8.023667 1.0181512 -4.373341 1.0327265 19.932747 4.872875 0.35175517 12.102389 1.9477966 -16.41363 8.299782 -7.6618543 -12.884391 -6.608289 -3.5078897 -4.1885395 0.53980947 -1.7059915 13.161306 -1.1409447 -7.3895392 -2.205916 -4.2887564 3.1426792 7.469217 10.141883 2.1617718 0.35134453 5.5648174 -7.443524 -0.38133004 -2.4507487 4.0037622 10.006001 -7.622392 -3.15818 -10.433944 5.719425 -0.65555215 -1.206584 7.645706 11.53008 -4.296333 9.525104 3.0083103 0.9357517 1.9048902 -5.1033683 -2.6601949 -5.1134915 0.7280077 2.2630463 -0.1424671 -5.6835866 8.150747 -3.7869973 0.91364443 1.0080689 10.86847 0.34591037 -2.3225987 -2.4611545 7.9239764 -6.685258 -4.5215735 3.6655025 -6.2420235 -7.132879 12.454343 10.007245 13.570865 0.42174372 -3.1989238 5.1983366 7.7822375 -1.7757242 -3.7922401 8.261259 -7.3771367 14.799652 -7.313426 -0.8445846 -1.0034702 -2.1002517 2.6297019 -5.7093177 6.177158 0.14140153 4.084908 -8.992055 -4.0437794 -1.8487002 -11.206904 -14.09302 -2.0212257 15.04384 1.0913742 2.6293318 -10.576354 -2.7463598 5.852418 -6.224121 -5.7932415 -3.68666 -3.7196705 13.774433 -8.400279 6.4071693 -2.5182097 7.7933474 10.125207 4.5791335 -1.2707372 -11.783642 -4.335714 15.572997 -16.25471 15.168428 3.618068 -0.8958342 12.575195 12.188831 1.1703593 -14.833378 5.092837 20.839172 6.58375 3.7009487 -2.0899367 7.5177298 18.284273 -5.658915 -2.3800895 -2.2900474 8.164464 12.211759 -4.0665884 -5.45247 5.063639 -13.700048 1.6950979 5.9931474 -3.9234908 -24.877 3.9623735 0.29316455 -5.2161193 13.577565 1.9092419 4.266098 -13.007267 -3.7205229 5.31322 -9.841947 -5.379209 0.97539353 -5.209803 13.610311 5.694001 -9.611096 -7.711877 -3.0433567 4.723887 7.13602 -2.1862452 0.7127454 -8.764762 1.620162 6.6395807 -2.0108378 5.380007 5.580947 1.9701152 -8.415793 -4.960896 7.791153 -9.237687 -12.07376 8.046812 1.9796852 -0.7465108 13.271418 4.1185217 2.0562415 -2.3631852 -4.8336973 0.67555714 9.895652 -1.3471615 -1.1890641 2.3809938 3.0019834 -16.121042 7.5508304 9.672851 1.8839037 5.0578475 4.186763 -6.7719693 7.759513 6.445501 2.7728965 10.295854 1.9110177 -4.168076 6.5567884 2.1426404 -3.0640733 1.7667459 -2.7352371 -6.3874183 4.450535 -13.7475605 -4.62718 -0.41819036 -11.048291 -8.939216 1.4156957 -4.1343255 2.5318117 -4.9900274 2.8120542 6.896267 9.004782 -3.9681277 -2.7953117 -0.22943363 4.0835814 -0.858428 0.9264116 -6.8884754 -3.1256633 -9.0769 -9.56536 0.93039495 -2.3255126 -6.927677 4.429376 1.7057351 -3.7836957 -4.3913627 7.2604966 7.9911695 -2.9424045 3.3281052 -2.5485399 5.4366183 9.981261 -11.422266 1.9672303 -2.1779668 -8.882522 -1.9470711 -13.147598 -0.019255288 -14.508427 -4.092383 2.699795 -0.56931746 2.5243146 3.3150003 3.1967719 -2.717761 -3.7153373 13.246975 9.645421 -6.3425093 5.7525005 6.2770143 -0.6047776 -7.035754 -16.164734 -10.8849325 -8.046976 9.013818 6.0213366 -12.531173 -6.2269835 0.7063819 11.490349 3.1844866 -2.4846783 -2.3611426 18.151194 0.1934976 -1.2221196 -11.820166 7.68316 -4.8577023 -1.1775132 9.856713	Isochaetoglobosin D is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
25244791	5.503802 9.652523 5.0168724 -9.953225 -3.1743448 -11.473519 -6.4611874 4.6749687 -10.638311 8.680861 14.22798 -9.53069 4.3335223 0.89118165 0.12783144 -7.9457145 1.2407749 4.989844 -14.213757 4.6213393 -7.920712 -7.3612995 -6.183021 -13.207488 -5.883531 7.9282384 7.289544 12.3371105 -5.753326 -9.929343 -2.6354117 -8.609475 -3.7490602 7.785603 15.138208 8.059389 -1.6664963 9.179708 0.687961 8.852877 -0.8729104 -11.261417 0.58684015 1.2876871 -9.950063 6.2725782 -0.12659699 2.252886 -5.8512497 3.8987088 12.001948 5.3264275 6.7008777 7.324189 2.7963853 -5.1015058 1.1245003 0.3110824 0.46808413 -4.894289 -0.17343317 -9.131118 0.08075936 11.072562 0.65695906 2.3966255 3.69329 -0.8863817 4.16431 -8.961052 7.2440963 2.172075 -7.112354 -0.158195 -6.184932 2.128645 -6.7427397 6.1865373 1.0246989 5.731546 -6.9054346 -1.7970335 0.9305561 10.2275 2.9631047 -3.0560648 -1.6486661 3.230533 8.60057 -2.4695466 2.0451963 4.1965246 6.008118 -0.71731764 -4.266286 1.9121923 -1.3055243 -0.041140884 -2.8352923 3.726895 6.53071 2.8205743 -7.2469287 -4.1858373 -7.2286477 3.9538043 -2.077478 2.671956 3.827971 6.991817 -5.6565614 -2.162879 -12.307788 -4.4583626 0.9530205 -0.8519369 -6.1018496 6.0094366 7.818129 11.421542 14.731179 -0.29856986 -0.66820407 0.8856844 6.5122995 -17.275003 12.1191025 14.150722 -4.022513 5.9498506 11.817959 -5.0265484 -6.199761 4.0995555 8.644579 -5.5492935 2.217981 -0.8844364 16.992989 2.1483328 -3.3178682 0.78050494 6.592335 9.795463 12.992491 -16.143005 -3.6239028 10.903576 -6.7922077 -0.5451654 -0.8769511 -0.35677645 -11.71631 2.2063313 1.2077806 -0.9945493 1.9883556 9.85779 14.2034025 -1.6501613 -13.359457 8.397545 -0.6484399 -8.605526 8.824533 -3.943935 6.798165 10.636898 -4.9276285 7.5788374 -1.9215136 10.583752 -0.9841627 0.98237073 -2.129766 1.3248886 16.255156 5.0828185 -7.0738506 -11.352024 5.687841 1.7300074 -8.985357 0.6170054 6.284481 3.1282973 -6.6333 -0.9544999 4.966874 8.522357 7.2607255 15.95036 0.12339279 -4.6545143 -0.99359953 7.3133364 6.0080976 4.244623 7.3139086 0.74321157 -2.348168 1.948461 3.2381644 2.4954977 2.9326215 -5.8960114 2.248638 -4.810258 5.8053436 -1.352397 -1.7865703 2.5277426 5.7703114 -6.7642136 5.114823 -3.0622466 -3.8912237 -5.86093 7.7178144 -2.834772 -1.859265 10.074337 -5.6170216 4.6569996 -18.590359 3.2049017 -7.18288 -0.9047323 -6.720966 8.328095 2.3829536 5.019802 -2.733165 -4.732412 5.68701 -3.6216567 8.5257435 -4.5837936 -6.10382 -6.2789145 -0.6071011 -2.5649307 0.19248137 -6.9824686 3.101507 4.5108232 -3.4893293 0.52802384 -7.635398 10.587009 10.807117 3.633398 0.68574095 4.8331947 2.0314898 -5.7966685 11.481722 -6.148635 -7.403387 -5.567207 5.9717526 -8.373705 -1.8878452 -4.1094594 3.426964 4.8601003 11.487276 -1.7723564 13.253346 -3.460283 -5.6061773 -1.2972986 3.0835369 5.2729526 4.9974184 11.8919735 1.7002319 1.6743937 3.3790946 -6.0439267 -8.53192 5.3086 -6.769495 0.65656507 11.617664 6.0510073 -0.28568983 -0.7568736 9.887953 7.303183 12.407126 4.8238273 5.2231293 -3.8401165 1.7408823 -4.6608906 0.20557152 3.0061202 7.626963 3.1737072	20-hydroxy-leukotriene E4(1-) is conjugate base of 20-hydroxy-leukotriene E4. It has a role as a human metabolite. It is a conjugate base of a 20-hydroxy-leukotriene E4.
24778880	7.342475 10.554489 5.101377 -15.400423 9.0991 -12.289839 -5.422413 14.231326 -10.782929 7.4821596 15.366778 -18.82215 3.35249 -4.2774863 -3.7365055 -11.083862 -5.318923 13.486378 -24.09361 -1.1351599 -12.752508 -10.104943 -0.10175657 -27.867178 -8.725757 18.504156 -1.0645524 21.042915 -14.430207 -14.393974 1.6434408 -12.295562 -3.4407732 12.417315 16.49613 13.976416 -11.923078 36.120106 -4.4401174 16.075901 -8.120923 -19.57704 -3.8458192 -7.796134 -25.411478 0.05097457 -2.873689 5.888743 -1.1634369 11.760249 19.486555 6.2137046 14.971935 10.366761 14.679544 -18.951372 3.7322567 -4.5481634 -1.6120642 -8.637029 -3.8958218 -25.586662 4.1287646 28.61978 13.728477 2.9646816 -1.027215 -4.6760883 10.759482 -5.531485 -1.9745532 -2.7041998 -12.146197 16.076572 -3.6980631 2.720054 -6.978628 13.451778 3.115607 6.175981 -15.267599 -4.2471757 -0.25121993 14.371959 4.0157895 -0.32776737 11.745045 9.827978 29.250486 -13.068654 3.719609 15.2462015 15.030992 -3.9516072 -1.3536325 -1.1594055 8.9712105 -1.7584754 15.283652 18.543766 14.168514 12.166797 -9.872898 -0.9377676 -25.169853 10.710819 5.535946 -1.6535611 10.184271 25.183605 -12.859884 11.875534 -20.8771 -3.037229 7.3250117 4.2337976 -3.8518038 7.555404 14.147586 20.114628 29.071928 7.1836023 -19.815842 -1.0235589 9.307821 -40.500008 20.878853 27.965382 5.453068 17.848099 26.649233 -17.563139 -10.438792 11.146182 17.105288 -2.7054148 13.040781 7.8287086 32.584457 0.024438076 -16.591515 3.661651 -0.07240647 10.49133 29.11931 -35.19087 -9.188593 28.862844 -20.351404 3.5786743 10.654653 1.1051258 -18.965807 5.210324 -14.157069 11.663737 13.808706 27.103426 36.811596 -1.9968125 -22.6248 7.6698923 -16.701385 -18.181639 19.972523 0.81487614 14.252159 24.103767 -12.351069 18.73261 14.898826 23.795753 -2.8036714 3.2258425 -5.875768 -2.845805 36.85334 11.569264 -27.54602 -31.030582 3.4106934 4.644186 -12.05138 -1.6529868 17.003922 10.888676 -7.054019 3.790821 11.186115 20.173578 8.733832 32.95918 -6.194734 -2.3682878 -2.2576115 1.1350447 1.7246408 17.167927 10.245117 4.375116 -19.864576 -3.9440594 8.333772 8.6556425 7.265766 -15.395364 2.2966323 0.8100681 1.6233056 4.6883717 -12.009251 -4.001091 10.640077 -20.73876 -2.8206036 -0.16040468 -15.788518 -0.5094074 24.645111 -7.381078 -8.53536 13.582715 -13.581752 9.577679 -42.103317 1.8819586 -12.699364 0.055353455 -13.1471615 16.334312 3.2318432 7.9181128 -13.96827 -13.553359 3.9064605 2.3225968 29.037497 0.078670956 -11.767227 2.9812372 -1.5103039 -5.8629365 9.101117 -8.282977 9.275771 7.180571 6.068437 -4.890706 -7.0615034 16.776232 11.434799 0.11764746 -1.0171973 2.5017695 3.1222985 -4.983537 12.3783455 -19.024746 -15.6460285 -11.142598 5.9191203 -13.639359 -0.15308118 -12.934837 18.751373 -1.6490431 0.3236334 -16.351835 17.398008 -8.172858 -13.620336 -7.3849745 7.60768 5.0599723 5.31073 27.58237 -9.840019 -14.519035 16.951704 -10.223693 -8.58818 -6.098238 -10.346635 -5.7027555 19.962584 8.918508 6.9844036 -4.3682256 13.168905 10.370574 21.854776 7.8291607 14.576724 -2.3794315 12.277413 -18.507444 8.555292 2.4440522 10.985934 14.379495	1-octadecanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and tetracosanoyl respectively. It derives from an octadecanoic acid and a tetracosanoic acid.
135506433	-0.1533126 8.739803 -2.662754 -11.321336 -1.6059939 -12.65423 -7.1564984 6.6618195 -8.448074 7.050209 9.214025 -12.530126 0.9302305 0.96519935 -0.26192093 -4.683111 6.4092855 3.5967703 -15.187601 8.595614 -10.536943 -8.709099 -7.3321447 -15.268277 -4.6443186 4.5338006 3.089799 15.9748125 -5.152273 -11.570592 2.5410008 -5.7356596 0.14144094 13.697243 10.7815695 6.0842957 -3.606964 11.909888 0.31855854 7.571262 -7.42664 -2.5576818 2.5873995 -3.2536006 -11.695168 -3.3893123 4.5068717 -0.8749921 -4.6039486 11.613446 13.259192 0.60211384 6.9794903 7.2459846 5.2365685 -0.8230099 1.1939969 0.011121035 -5.105103 -3.4665804 -0.28164428 -9.589552 3.7673056 13.23984 -4.223966 4.0372844 4.696353 3.7257576 3.0827842 2.6164045 -0.6909301 6.7644014 -11.648297 2.7145143 -4.600385 -5.8937936 -9.3477125 12.078944 9.437389 11.676891 -12.425454 -8.690896 -2.6187649 10.92495 7.1405854 -7.009128 4.676314 2.4381275 21.72635 -7.264227 -0.74635357 0.9523974 -1.0779024 7.195941 -6.154275 5.1683593 0.62541395 -2.8348901 -2.1513138 2.604813 4.7641673 -6.255942 -14.175587 -6.9410105 3.1517596 1.5442768 -4.7999516 -6.2033253 -2.0524633 14.170883 -9.474859 -2.7355766 -11.457551 0.6971743 9.263969 -6.356278 0.8490526 6.471495 6.1977906 12.833977 7.720984 0.82141703 -10.076376 -2.9050026 12.296099 -20.039999 20.783033 15.678609 -0.6541685 10.033689 15.784125 -1.1983821 -18.277308 13.902353 17.304916 0.72149855 2.4506862 -0.4528376 18.787062 6.8695955 -6.3508644 -2.1294339 -0.54123664 10.461887 15.249988 -17.29531 -5.8192816 14.258158 -12.808196 1.5616245 6.870952 -2.9307253 -15.395253 5.4722524 -4.2580733 -2.3282802 14.487626 7.5024557 15.214635 -10.406242 -17.995235 -0.2246388 -14.349928 -9.421077 5.2661834 -9.681653 23.906298 14.430329 -10.098314 0.117708966 -0.4872145 6.2347813 7.5786676 2.5760338 -0.64773315 -7.318415 14.478727 13.38853 -18.337755 -9.67961 9.03662 -1.1686884 -13.03833 3.475456 9.869609 1.8112093 -7.33053 6.9530997 2.1557508 9.101461 14.376786 11.251722 3.9525518 -4.052677 -7.5301013 -0.38392067 8.302389 4.529553 3.4838016 2.0043254 -4.4199276 -9.360069 5.691361 12.2058115 1.1649411 -2.9518998 7.069995 2.4605439 3.6147556 9.2641115 1.0016932 2.9994414 5.8966837 -4.4848514 7.994612 4.138461 -10.194852 -3.9381387 4.22362 -0.8458445 4.65698 -2.431058 -10.415182 2.5035012 -20.125423 -1.3415115 0.6069337 1.6079785 -8.28653 3.5855284 1.4524934 4.9224095 -5.886017 -6.006988 4.057389 7.3627024 6.2050548 1.2582827 -3.2047203 -2.032875 0.5450877 -5.157011 -6.313441 -2.441813 0.14611617 -5.565057 4.755158 -0.4133486 -10.846028 3.8478456 14.667192 5.8128085 1.9469235 3.7145934 -4.672434 1.3759604 12.167337 -12.357908 -0.9740429 -7.558712 -0.50843453 -9.800652 -5.5080113 0.9111405 -1.1012107 -0.7934903 0.17500591 0.6651828 12.13647 1.9223646 -3.6269186 -3.358098 5.649034 11.224374 15.679771 -0.5277814 -4.0974903 -3.2719648 -1.9324374 -6.117397 -16.70539 -5.2324977 -5.3008885 5.1829243 11.022791 -3.4250338 2.282166 -3.6823123 10.281706 0.8837663 12.588113 -2.3174608 14.447741 -5.122568 1.6962959 -18.938557 6.3796782 -1.188496 6.7131586 9.873387	Desferriexochelin 772MS is a carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is both lipid- and water-soluble and acts as a siderophore. It has a role as a siderophore. It is a lactam, a member of 1,3-oxazoles, a cyclic hydroxamic acid and a methyl ester.
162243	6.529421 4.224559 -3.0435326 -3.1220195 -3.0907667 -2.6570482 -4.3048906 0.6842752 -2.1686668 9.634522 7.322849 -8.046978 -1.4536144 8.986866 1.4952768 0.7537124 9.034019 -2.8341072 -8.324058 5.5635977 -8.081958 -6.282591 -9.187104 -3.027056 -9.105974 4.9590845 1.4364011 16.712717 0.10081805 -8.035533 3.8007143 4.2443237 -4.5001755 7.9878106 13.094875 -1.2366505 -3.3585055 6.4249935 -5.2185307 -0.060064502 -5.734363 -0.063692465 11.31616 -1.2431397 -2.2890072 -1.710226 3.4805396 -3.1883464 -1.6619259 5.5541897 5.2094817 -4.8063703 5.0179996 -1.780832 2.2504635 5.83256 2.879477 6.4368043 -1.7703397 -0.83412826 3.809275 -7.613447 -0.9388868 13.492967 -3.4749577 -1.0102475 2.0136173 2.289462 3.269743 -5.0101867 -6.9751587 1.5392482 -5.366413 0.3372714 3.9283023 -5.3705316 -0.15103243 10.021377 5.5038824 4.221733 -5.1276975 -0.44213322 -1.7268872 8.581511 4.8675523 -7.5176096 6.6494017 -4.074483 14.105022 -5.449716 4.8874807 -1.0315267 -3.9937625 1.9361838 -3.3799 6.477642 -3.8135014 0.67484266 -1.1815573 0.13033625 0.8779204 -9.751015 -7.918234 2.1137679 3.8368783 6.656966 -8.626612 -7.7797203 -7.2048635 8.812097 -10.225114 3.3234973 2.9856803 -1.4033439 6.828879 -6.153142 -1.1370586 1.3903714 4.575751 9.558423 4.0455227 4.903633 -3.8987384 -1.460942 6.94847 -13.336029 10.896188 5.2536983 -3.6703722 8.972432 7.2167273 0.0024945037 -12.308598 3.642479 7.183395 1.439292 7.144857 3.797676 8.753422 4.6964235 -7.9851046 1.9690049 1.3231108 4.881045 -1.2162725 -5.228209 -5.1407676 6.9389877 -5.30898 1.3586915 -4.9682784 -2.9725516 -6.040786 4.63879 4.4724603 -4.8835244 3.9825573 3.3183844 7.5692644 -3.696942 -6.673702 1.5595975 -9.604507 -4.9347267 -11.749437 -3.2154393 8.994052 4.8382983 -2.7380757 -0.7806535 -1.8186959 3.799385 1.4568927 2.9317312 -3.075573 -4.801618 -0.12105288 9.343171 -7.753677 -0.4072243 -1.0524422 6.963946 -6.979848 1.0738662 6.8111916 0.6077043 -0.014631219 0.14809303 1.9933805 4.854071 7.796902 8.168225 5.283543 -6.686904 2.9251082 1.4657407 4.7012124 1.0136112 3.1398714 5.5661807 5.979512 1.7964429 6.2791905 5.8544793 5.8028917 4.856128 3.36278 1.1422286 -0.44452888 6.4743266 -0.92897713 -2.6686182 -3.6447334 -6.7063217 3.2710848 3.1796987 1.0644307 -4.517038 -1.5275038 1.5583223 4.6945887 -6.256373 -4.3361397 -0.27974838 0.21254368 -7.3079534 -4.869547 0.41100338 -2.4179888 8.138277 -1.9975618 -2.19051 3.0922196 -0.15813348 3.4830296 5.567267 2.2195706 0.5524961 0.57801574 -7.3859086 -6.803279 -1.2508742 -2.6145058 1.9925367 -7.821246 0.8568203 -0.557424 5.3313727 -4.4885693 -3.5706165 4.7949286 -0.4266758 0.13944532 5.4267383 -1.0506266 7.7638674 6.2570586 -5.701806 0.22460449 1.2883627 -5.2540903 4.0116024 -5.044098 -0.18260027 -3.993067 -1.8221803 2.2052157 -4.2527137 8.215603 2.2342465 -3.6564279 -3.657176 -3.8032763 6.0865912 9.917877 -3.6632526 -3.9823577 -2.8414273 -1.3920541 -10.140653 -11.268492 -5.4844975 -0.65168214 1.1238854 0.42345786 -7.3639574 -9.637648 -3.9506714 10.24239 5.2894793 3.1160655 -0.9816284 11.573295 -0.26358777 -3.589056 -13.5963125 2.3143167 -1.0394754 1.9184477 5.097686	25-azacoprostane is an aza-steroid that is 5beta-cholestane in which the carbon at position 25 is replaced by a nitrogen. It inhibits sitosterol-to-cholesterol conversion in Caenorhabditis elegans. It has a role as an EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor. It is an aza-steroid and a tertiary amine.
5335	-2.8763483 5.962025 -3.9784276 -3.3774064 4.4560494 -9.298263 -9.706206 5.092824 -5.036 4.033924 6.663417 -6.5129085 0.9898649 5.6770096 4.5796857 -4.375641 0.71569055 1.1075039 -10.220706 4.8303742 -7.0663013 0.13311243 -0.71543 -5.7808785 0.63494325 -2.0674736 -0.9008149 5.6610575 -4.4303994 -5.3833766 -2.0547664 -0.6625349 2.6490064 5.164944 -1.8401431 5.989973 4.588276 1.8846171 0.90277714 -1.2176358 -2.5562644 3.1190107 4.0148535 -0.8699084 -5.9090853 -3.0089831 10.10908 -5.511371 -2.7820492 2.788891 7.0105696 2.585396 5.1096425 2.470757 -4.203264 -0.344309 -4.6193166 -4.8263373 -6.734631 -2.175736 2.7136734 0.11473767 1.0963442 0.06963277 -3.9298146 3.320819 -1.2040805 0.6909159 -1.7957678 4.449827 1.1049942 1.5677712 -2.0787587 1.0711181 -3.247192 -0.0775449 -4.8230605 6.240625 8.128551 9.6094675 4.042713 -3.862397 2.1931436 1.5849619 -4.0988884 -1.7223566 0.8494202 -0.51088554 8.277677 -1.8680615 -2.8308327 -8.654341 -1.7191005 2.143602 0.55176187 1.650891 1.9275819 -2.1245198 -8.066696 1.5811713 -5.8922997 -1.4145129 -5.8659253 -0.61174285 4.0028143 0.673419 0.6380259 -4.990323 2.0272486 2.8166049 -6.26899 -4.6983113 -3.5768187 -4.6448965 7.2303553 -2.7780166 5.606735 3.2378695 -0.35872698 7.798183 1.9893601 -3.7636912 -6.4996233 -2.8120823 9.044222 -4.121222 7.2735095 4.480573 2.0385761 2.776893 6.4232006 1.0475541 -6.534478 3.8468482 5.925011 1.6844872 -1.6539168 -6.7939157 0.3207233 5.0506587 -1.0652024 -0.52826744 1.8100909 2.627568 11.842241 -5.5425363 -3.3941014 4.3946085 -7.6622057 0.779663 12.714256 -7.908276 -8.622942 0.5167023 -2.5903814 -1.041703 2.498918 -0.96578634 1.1847385 -7.4607997 1.0499405 -3.067089 -8.021438 -0.7815513 5.699831 -4.8856173 12.279879 3.5118105 -4.102186 -4.9440856 0.7896931 -4.3104105 9.0282955 -0.7470766 5.055725 -3.6287355 5.2756033 -0.7760772 -5.2792745 -0.051103383 8.553904 1.5361441 -3.3430014 -1.8375683 5.315357 3.0621092 -6.549293 3.0564404 -1.8089681 -0.3988126 11.307334 -3.0086148 -0.24510323 -2.1467304 -5.4857755 -3.6658416 2.7485719 -1.1857307 -0.70737106 -2.084701 1.2813225 -13.512446 2.4514334 3.7448373 0.912778 4.481133 1.7611527 -2.4890056 9.908921 5.2060666 -2.497375 9.496242 2.4800403 6.1425924 5.076287 3.5602148 -2.4078422 3.953018 -3.5892956 -3.782178 2.3393903 -13.113212 -9.392952 -3.6222591 -6.509438 -0.079839714 7.247669 -3.2497973 3.8131857 -2.487768 0.7524716 12.29623 2.1632016 -1.2249358 -2.7989342 1.7892797 -1.693363 1.1226969 1.7271149 -0.4995251 0.9747189 -6.24317 -4.4669485 0.91766435 -2.962906 -2.5020134 6.798726 -1.6377449 -5.769341 2.956565 1.8243692 7.807618 7.587783 -1.6216279 -7.5334125 0.6462802 3.3490276 -4.2035823 0.34196678 -6.880565 -0.4114942 -1.541125 -5.0119143 5.8420024 -5.9383144 -3.5402455 -3.3339462 3.7129242 0.30944598 7.3076987 2.8384252 -1.6205689 2.0838516 8.644507 12.727886 -7.1115713 4.0320153 4.7421327 0.55096644 -0.35463467 -6.864732 -8.447204 -4.3076806 9.257604 5.232296 -4.0877247 6.6163855 -1.9150077 4.0111933 -2.074582 5.083269 -0.12757733 6.761825 -4.03967 1.5499256 -4.5546646 0.58657277 3.3349721 1.4305366 2.7729514	Sulfaphenazole is a sulfonamide that is sulfanilamide in which the sulfonamide nitrogen is substituted by a 1-phenyl-1H-pyrazol-5-yl group. It is a selective inhibitor of cytochrome P450 (CYP) 2C9 isozyme, and antibacterial agent. It has a role as an antibacterial drug, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 1.14.13.67 (quinine 3-monooxygenase) inhibitor and a P450 inhibitor. It is a substituted aniline, a sulfonamide, a member of pyrazoles, a primary amino compound and a sulfonamide antibiotic.
126456504	1.1140869 7.717724 -1.5287402 -4.294601 -0.1342972 -6.6614637 -4.8715777 4.09697 -4.625391 6.169408 3.4548082 -8.309601 -0.92086256 3.3700497 1.2346871 -3.2119837 2.282139 3.033833 -11.537606 3.0901253 -5.6576552 -7.6657195 -2.839047 -9.464769 -3.4999053 7.5070114 2.3152192 10.021119 -3.6051412 -7.025647 -0.6109663 -4.6847672 -0.46605283 7.05288 8.743825 5.3666863 -3.604786 10.098582 -3.2897758 4.243677 -2.1589699 -4.310886 3.1248329 -1.4540207 -8.941795 -0.36061105 -1.062391 2.274352 -0.881558 6.871712 6.3827605 2.5466368 6.799782 4.206012 2.8144581 -3.206768 0.5516156 -0.84858114 0.59355575 -4.066845 1.2463458 -8.631938 0.5557319 8.544793 2.179019 -1.4032717 1.7880881 1.9981515 2.368662 -4.8778467 1.9160312 2.3892999 -5.377454 2.8026025 -0.59948605 -1.548495 -2.7944908 7.330932 1.8855741 2.2307193 -4.7120266 -3.2756023 1.761087 5.512765 2.6492 -2.5501633 1.890635 0.91438437 10.077254 -6.058185 1.6976886 3.492217 5.8787956 -1.5397012 -0.4136194 1.0977578 -1.1048989 -0.23106147 -0.55446935 2.0310736 2.777115 0.38362795 -7.365916 -3.0466418 -1.6670609 3.8791115 -1.103704 1.5847864 2.3148377 7.2722807 -6.1800313 0.5623372 -7.7896385 -2.623613 2.5496192 -1.9660776 -1.4130619 3.8399742 4.019806 8.434075 8.735136 2.625766 -6.406253 -0.4034997 5.085407 -12.355781 8.904442 9.173821 -3.803786 5.3211646 10.094374 -3.244453 -4.6256456 2.1224518 8.193966 -1.096159 3.6009698 2.7689006 11.268988 2.0702438 -3.746386 0.4952563 0.8426852 6.8712306 9.716319 -10.614624 -4.7318015 7.3192363 -6.686377 1.3637705 3.380526 -3.136287 -9.647272 2.6271842 -4.0698237 1.6783297 6.523829 8.323012 11.61436 -2.558107 -9.542122 3.5421317 -3.7265723 -6.27956 5.803239 -0.6998768 7.891201 6.8781605 -5.4541497 4.2567444 0.6578298 7.8542485 1.050171 0.2436418 -1.4307625 -1.1800889 9.684876 5.238548 -7.414159 -6.901657 1.723485 0.91895336 -8.319751 -0.15998992 6.4722366 2.3433874 -4.358728 0.2366637 4.9273014 6.7816296 4.6553936 9.668473 -0.7670812 -0.60507286 -0.5291951 3.8510053 4.706218 5.1857996 4.283485 1.5720658 -4.050727 -3.1666005 2.4683998 4.2029095 2.144223 -4.4305434 1.0277798 -3.3462281 2.295864 -0.039220996 -0.3943689 2.7335427 4.806287 -8.647279 2.5658662 -1.8849574 -5.596375 -2.7466018 5.0661077 -5.4427667 -1.1278538 1.9301814 -4.4276943 5.3226695 -13.440267 -0.32094947 -5.0690627 1.9196606 -4.1506124 4.448524 2.0139987 2.4275239 -1.6081793 -4.199476 0.017110854 -1.1231104 9.12293 -0.88405323 -5.1853943 -4.3526163 -2.648449 -3.4626782 -0.55605495 -2.1709588 3.2519476 1.0513346 -0.071331024 -2.027006 -5.055088 3.0654562 7.9937897 1.4287398 -2.6856408 4.314991 2.333095 -2.7788 8.805519 -5.7060633 -7.1188617 -3.8992522 0.74510723 -6.036575 -2.9543788 -2.1435802 1.1597476 0.87377787 5.0309114 -5.5999184 5.7756443 -2.3860488 -3.808982 -1.0496464 -0.16674423 1.4964793 3.8537722 8.461242 -1.5782388 -2.4729192 4.4923434 -4.576141 -6.906259 0.1634361 -0.53083456 0.41959137 7.874377 0.54159683 -1.8329223 0.2026837 7.5009975 5.1655293 3.5808105 0.42073488 7.6275187 -1.0996947 1.3895683 -6.710509 5.959426 -1.1933602 3.5758948 5.4319334	20-hydroxyprostaglandin A1 is a prostaglandin A derivative that is prostaglandin A1 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It is a primary alcohol, a secondary allylic alcohol, a prostaglandins A and a diol. It derives from a prostaglandin A1. It is a conjugate acid of a 20-hydroxyprostaglandin A1(1-).
5484352	-0.29111233 2.0177443 -0.8667123 -3.800643 -1.7574248 -4.634802 0.088887915 1.1223288 -1.6671907 -0.25154606 2.2984328 -4.1096416 0.49320695 -0.9463957 -1.1839137 -1.8024731 -1.1345901 -1.4030311 -4.355634 2.6579943 -3.811553 -2.8675601 -1.1107639 -2.8307736 -2.070794 0.046815604 1.6918112 1.8467196 -1.5009757 -3.4560335 0.80691826 -1.6822788 -0.0057753175 4.093673 2.5211718 2.6858337 -0.4010725 1.5926286 -0.19543271 4.15446 -1.2364591 0.619787 -1.2710872 -1.1243539 -4.459201 -0.50750047 0.5479489 0.83307177 -1.0207897 2.8473382 3.0691764 1.3383069 -0.5233021 1.7664607 2.3343425 0.29267937 2.2079372 0.7816759 -0.35897407 -1.8545873 -0.5051395 -2.7018237 3.6986814 3.4736981 -3.9730902 2.5693252 3.3262906 2.4963818 -0.4180553 0.6158155 0.40150625 3.5420203 -4.4084787 -1.0286418 -2.4463403 -0.6561432 -2.739498 -0.18713112 0.45225894 4.4590845 -3.7485523 -1.5207005 -1.6622759 3.2492332 2.2899756 -3.0278769 -1.0789825 2.139928 3.021902 0.32440162 -1.6940447 -0.554194 -1.3588995 3.1715257 -0.4977995 2.1757393 0.68143845 0.2596925 -2.602505 0.844686 1.6120236 0.029497601 -1.3422667 -1.4877489 -0.21889213 -2.3333993 -2.236691 -0.072730705 -1.668367 1.5201331 -2.0198739 -3.1892686 -3.1730382 0.7140988 0.38260874 -0.8474807 1.6923158 2.891064 0.6918033 2.765182 0.76542044 -0.4265194 -1.8230402 -0.047739387 0.97864574 -2.722991 5.1361165 4.335282 -0.69752336 0.18571591 4.8782487 0.7253026 -3.6846352 3.0278423 2.6585755 -0.8286487 -1.6959395 0.2072169 6.0729 -0.25497252 -0.6969151 -1.4017196 -0.1379449 1.8812019 4.3809485 -5.379022 -1.6388807 2.3569562 -2.3866239 -0.3835725 0.46149546 -1.2096062 -2.9598634 2.0793223 0.38134935 -0.31680626 2.611766 1.6613618 2.2814703 -1.9256421 -3.2351537 -0.13812572 -1.0733316 -2.9465702 -0.044596583 -3.2851167 5.5497484 2.0415254 -2.0739913 -0.62508553 -1.5872028 2.901995 1.1514928 1.3053069 -0.8482915 -2.1035259 5.463416 4.5240893 -4.768799 -5.7499185 2.8067102 -1.2574694 -2.4915318 1.6920531 2.8577204 1.678957 -1.7828151 0.9146941 1.8159332 2.7962859 3.6909685 2.8905752 1.7821196 -3.0376995 -0.46713257 -0.5394409 2.1377904 1.2615048 0.79968184 -0.9076232 -2.4120965 -0.9649365 1.068021 2.7451463 -1.0110657 -0.5372179 2.9824579 1.2285652 2.4861197 1.6751294 1.1904124 -0.85344017 -0.67941266 0.3210696 1.0550137 1.9730511 -2.8697956 0.42206097 2.229951 0.72777784 -0.28832018 1.0674574 -2.5615373 1.6222141 -4.4601903 0.554603 -2.0586965 1.9345634 -3.2879667 2.7524548 0.99925876 2.6505928 -4.1351533 -1.7215981 1.9203277 1.0158235 1.8819246 -0.32853398 -0.68916816 -0.14975959 0.66991246 1.6152074 0.3665149 -0.037567586 0.907523 -1.859615 -1.1148099 -0.6775843 -2.4115803 0.058317512 3.5081468 1.5803863 -0.629647 1.6804192 -1.6128006 0.5224513 2.563238 -0.786786 1.8356007 1.1008303 0.21756792 -2.1644778 -0.9658841 0.31977642 0.94494206 0.92477316 2.2648733 1.8764997 2.3941739 -1.9045151 -0.5451958 -0.7895307 1.0495031 1.9816799 3.227645 -1.2592069 0.27797043 0.61360216 -1.4221853 -0.8821305 -2.9044557 0.42467996 0.10401453 2.2032983 3.3514724 -0.45900768 0.10886036 0.8888728 1.3601277 -1.0234042 5.2385635 -1.6978167 2.9159184 -3.2792935 -2.3046937 -4.271764 -1.0676464 0.30944186 1.8652446 1.343463	L-alanyl-L-alanine is a dipeptide consisting of two L-alanine units joined by a peptide linkage. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-alanine.
5280794	7.552346 7.391633 -2.505495 -4.6292553 -6.4336514 -8.480743 -8.789135 -2.257733 -1.0981795 9.57878 8.478487 -8.661297 -0.1965029 13.4460125 3.206059 1.1411507 9.105304 -3.4577193 -11.100182 8.081638 -10.2810335 -8.860077 -9.119082 -3.2154584 -12.139197 3.4486654 1.8649964 19.067997 -1.7858872 -7.0167 2.392592 0.8445269 -4.054908 7.8272886 15.617131 1.1870685 -1.8070068 3.576477 -7.925022 1.5929167 -4.719304 0.5319885 11.363114 -0.3003499 -2.4815862 -4.469344 4.269612 -2.5791082 -2.4002986 7.0374107 7.997522 -3.6593597 6.2280164 -1.3443167 2.3065395 6.279168 2.724161 7.2853913 -1.4615192 -2.0985222 5.422245 -10.673981 -2.9040854 13.715799 -3.7284086 -2.5575001 3.9074936 6.1662383 2.2694411 -6.0675044 -5.0483856 5.4942503 -7.5698495 -2.7269518 4.2338586 -5.5720606 -4.5720997 10.995659 4.156347 5.955397 -3.8214216 0.47243285 -0.4811089 11.181613 3.7223103 -9.130448 3.9016185 -5.9925475 15.942629 -6.7792344 4.1605973 -3.3255947 -2.9450216 2.0262733 -2.5405028 8.218575 -2.987529 3.1790986 -5.668784 -1.1470549 1.7506342 -10.468819 -8.343054 0.8992065 5.5696044 4.202556 -10.166462 -6.348007 -6.882355 8.676188 -10.533702 -0.45579875 1.1918904 -1.2026467 5.9694886 -5.5547495 -1.9870704 2.1581497 6.620037 10.048218 6.019475 3.553883 -2.3356078 -0.4680139 9.195911 -13.988669 12.308563 7.337378 -6.4884634 7.600506 7.4191875 0.48356047 -10.581605 1.3731908 8.19756 0.8092245 5.322882 4.5329266 9.889667 6.4085026 -6.9906363 1.4847409 0.7497636 5.8642035 0.8977382 -8.881364 -6.1161947 5.0891986 -5.2535048 0.2256753 -5.794236 -4.8855534 -8.800565 4.591049 5.265073 -4.999733 3.4948454 6.260495 7.273826 -4.8530874 -6.6147695 3.751447 -5.743646 -6.527846 -11.41955 -1.4723995 7.8536563 2.5509448 -4.2793713 -2.4176035 -2.9073126 7.97276 -0.43429807 3.1126912 -4.5306673 -3.4215093 1.2612358 10.500243 -4.326948 -1.1619174 -2.1057792 7.8156 -8.562712 -0.41907653 8.054099 0.68747 -3.0413907 -0.22927745 3.6643672 6.1309533 7.9624586 9.452503 5.724089 -8.63497 4.6483655 1.5269208 8.681348 0.5774452 3.7623231 3.8940825 6.8020444 1.0035578 7.3342123 7.5257607 5.2234025 6.340635 3.3013058 -2.6098886 3.2025485 4.3904223 0.6738583 -2.8993998 -5.224649 -6.042898 1.4366221 4.6931915 2.5162768 -4.9010906 -1.9701838 -0.028525442 4.7147894 -6.8066 -3.827544 0.5569117 -1.4930116 -6.153625 -5.8039017 1.6734563 -1.7204677 8.742986 0.13452388 0.002869293 6.103755 -3.151508 6.1744637 1.9032133 4.6027384 0.028849568 -1.4002998 -10.44303 -8.430442 -0.7614592 -1.0077536 0.9594283 -4.501042 1.8340868 -2.7491312 4.0421996 -3.753691 -5.551426 3.6375928 2.1845028 -1.901675 4.0209985 0.90325975 6.0254297 7.1454363 -1.81103 0.04973328 3.2925267 -5.4821653 3.2477462 -7.0032415 -0.42271042 -4.7470345 -2.0272017 4.3102236 -2.447227 6.1796913 -1.1115234 -1.5615758 -4.0949836 -6.3446307 6.405174 8.014539 -1.683769 0.39235622 0.2086484 -0.14832282 -8.412754 -11.0095 -0.51343524 0.8261055 4.882347 3.1182153 -5.8218675 -13.228857 -1.6888975 10.888928 5.3678803 3.6009915 0.5120412 12.87439 -3.2277305 -5.6463532 -12.202247 -0.5516125 -2.7290184 -0.14256643 4.0136776	Stigmasterol is a 3beta-sterol that consists of 3beta-hydroxystigmastane having double bonds at the 5,6- and 22,23-positions. It has a role as a vitamin and a plant metabolite. It is a 3beta-sterol, a stigmastane sterol, a 3beta-hydroxy-Delta(5)-steroid and a member of phytosterols. It derives from a hydride of a stigmastane.
122164819	1.9669957 9.303331 4.436913 -8.620113 4.448551 -16.843105 -4.3705144 6.5729456 -1.1576216 5.78909 9.613405 -13.008952 -3.6140707 0.044248313 1.492467 -7.6594234 -0.5938846 3.8245358 -24.413189 5.3218684 -11.958925 -10.426117 -2.9017785 -19.59703 -7.709633 8.975624 0.04061507 14.549377 -9.65793 -8.620139 1.3356739 -6.4822555 -1.6194079 12.986005 15.831805 8.344837 -9.521036 24.272776 -2.7572467 7.1320577 -9.216282 -10.071268 -0.8493011 -2.3522007 -15.33042 -1.3604337 -1.6843842 5.690999 -1.5807409 19.940378 12.589431 4.97297 13.002181 7.530441 11.655108 -7.3597164 -1.0466288 2.117771 -2.379365 -6.0849 -0.8403689 -17.81399 1.6903739 19.268528 4.0262322 0.9019754 1.3678262 -1.6237333 6.2783775 -4.2406645 0.09495008 -0.7105057 -8.480188 10.285294 -3.5844507 -2.7917337 -10.09793 15.743832 2.4430661 5.6813974 -10.997824 -6.0247827 -1.4044317 9.992165 4.68066 -1.5532233 7.0548544 7.3411236 21.58813 -9.806076 3.327114 7.2534857 5.0896916 -0.3222104 0.49866372 -3.89953 9.227853 -1.1535535 8.074494 9.64368 9.070494 6.677502 -12.905303 -0.4836545 -7.85416 8.580893 2.2113423 0.045686778 4.7690306 14.890625 -12.516195 9.434093 -8.187243 -3.6334934 8.582562 -3.4802196 -4.753562 7.383516 11.614947 17.128633 20.853735 6.315338 -16.151112 -5.694878 9.304538 -28.797869 18.840313 16.475813 -2.4966624 12.863289 15.677238 -9.041228 -9.598349 15.09569 18.380148 -0.030905522 9.8861685 2.4605777 23.380424 6.29775 -15.142631 1.3837852 1.2248955 6.0263457 26.927 -22.44829 -11.028391 22.758104 -15.82295 3.1753647 10.439725 1.1452916 -9.051134 3.109853 -7.864976 9.294274 16.258139 18.290396 28.695486 -2.759032 -20.81282 2.6196947 -12.977327 -8.670427 12.97074 0.06775343 21.721533 14.022691 -12.575187 10.149737 13.015379 17.264273 1.7941978 -0.9142413 -5.3662357 -0.13466041 25.652605 13.346897 -17.682632 -18.845303 -3.4721842 6.0704775 -11.155844 2.4909813 10.525359 6.278814 -0.4121547 -1.3245499 9.2922945 10.823563 6.497106 20.977531 -1.1666329 3.7386596 -0.42560324 2.2066257 3.5564783 10.080543 6.649608 2.848764 -10.990237 -4.352865 9.02413 12.513764 6.054015 -8.513279 -1.0001197 1.5628654 -0.87475777 7.6096487 -7.779594 -4.18752 2.0985723 -14.256637 -2.361733 3.6116235 -9.793172 -2.8340354 13.251651 -7.6950326 -7.0093627 7.0781736 -8.7867 11.153577 -25.675238 -2.8490727 -10.726929 3.5391731 -5.2761364 11.393515 1.7049987 6.75116 -5.712725 -6.1399846 0.5977346 1.6976973 22.991085 1.1609789 -14.522504 -1.13566 -1.4802941 -4.85551 4.844431 -4.104155 7.945345 5.3662553 6.614942 -7.8786035 -6.453656 8.666375 7.836883 0.8848597 -3.1868536 3.0718338 4.002462 -0.1679496 7.708893 -18.226093 -11.113695 -3.559273 0.09224591 -10.209503 2.5980632 -6.360578 10.253968 -5.200985 2.6568215 -5.543908 12.834594 -4.2642283 -6.40725 -5.800782 2.271101 5.365357 11.421275 21.909563 -5.951658 -11.559984 14.860825 -3.0926344 -6.577399 -4.4870067 -4.5696964 -1.5998639 19.374832 0.46513358 1.925216 -5.2950563 15.055602 8.718269 14.481899 0.0071178228 18.880924 -2.2565906 8.502714 -17.060379 4.8215823 -2.7253842 10.180966 9.628583	1-pentyl-2-icosanoyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol is a 1-alkyl-2-acyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol (seminolipid) in which the alkyl and acyl substituents at O-1 and O-2 respectively are pentyl and icosanoyl.
23422347	-0.50656223 2.2343898 -2.2397382 1.0886629 -1.379035 -5.586767 -3.8972151 0.46914494 1.7329566 3.419837 -1.937723 -2.464024 -0.932794 2.7292583 2.627656 0.27620885 1.6644481 -1.198449 -4.8827996 4.2327404 -2.5643535 -5.622009 -2.2505784 -2.5491543 -0.90203553 1.3581362 -0.68695945 1.7168777 -0.7652579 -2.9453533 -0.5916664 -1.1834604 1.7803835 3.861401 3.433247 1.7284031 -1.1449585 2.8540387 -0.16682675 2.5885546 -2.8004723 2.5668807 3.070388 -0.04239872 -0.21303008 -1.0851103 0.72757447 -0.99089265 -2.2310767 3.4522758 4.0044475 -1.8275311 3.1308863 0.31507623 2.5025938 1.1358509 -1.3940079 -0.18182294 -1.0237868 -0.9818563 1.9850086 -3.8031511 -1.0276753 2.913955 -3.0042646 0.07619713 0.19594193 4.761682 -2.1256251 -0.5102196 1.9232162 3.4985256 -4.1608305 -1.3142849 -0.4620551 -2.643389 -2.343453 2.3981013 1.4942622 3.8571537 -1.3584898 -2.2335527 0.7474387 2.1317668 1.7218633 -2.6399007 0.6693222 0.24116519 2.909272 -1.3264285 -0.4767665 0.14573823 0.45218498 1.9644132 -1.109138 -0.47311908 0.16202638 -0.97523326 -3.1773932 -1.7683614 0.8643138 -1.7174013 -4.1467705 -0.1494599 4.303709 -1.1736313 0.80747557 -1.3803774 -1.019921 0.16400492 -0.5861113 -0.056587063 -1.3099558 -0.25838926 4.201072 -2.0342572 2.1127965 1.1401489 3.0394132 2.2233157 2.102505 -1.2716128 -3.4180484 -1.5222014 1.973911 -3.1904452 5.364102 1.7119346 -3.2903323 1.4773104 3.5144987 3.0827544 -3.3367977 2.3836114 6.0571594 1.9594204 0.4961373 0.10100861 3.382657 4.0006638 -0.23168756 -0.84533566 -0.93457687 0.97828394 4.998006 -2.4355729 -1.9805725 2.4971893 -2.424616 1.3338937 2.9990346 -1.8857957 -3.9617157 0.47401252 -0.36733133 1.5305934 5.673999 1.2321811 2.03849 -1.7049053 -3.6016397 -0.51093507 -1.4386133 0.2663195 1.8673236 -2.6863356 5.878286 1.7520257 -4.227721 -1.4612998 0.77191865 1.0105462 3.2398365 0.23107822 1.5182742 0.09190902 1.6666777 2.569449 0.15608492 0.64749634 0.773335 -0.53527117 -3.3296354 -2.1635897 2.129576 -2.1238053 -3.676434 -0.5494373 0.72745097 0.43924275 3.4010122 0.2997602 0.5424176 1.3825306 -1.8528144 0.84657365 2.4268277 -0.34089747 0.73232955 0.29341605 -1.6062763 -3.7928548 1.2444302 3.706689 0.17631257 0.17447126 2.7438464 -2.012371 2.474523 2.624315 0.631074 2.3951526 -0.56177896 -0.5025881 1.0345411 0.8793284 -2.4387953 -0.008775296 1.390029 -4.318255 -0.33264753 -2.1049871 -1.8015937 2.1051514 -2.8376594 -3.16679 -2.195383 0.30952677 0.2599726 -0.7811345 1.7031119 3.571022 0.61998504 -1.407564 -0.35008883 0.7173571 2.8533263 -0.46000075 -1.6284478 -1.9202522 -2.2106805 -1.4273129 -2.1979394 1.7408425 -0.33981872 -3.1352065 0.3145542 -0.63936144 -2.4164221 -3.2721512 2.3639789 1.2319868 -1.6625273 1.9548104 1.9510951 2.1550946 2.5993996 -4.203668 0.9425632 0.1348939 -3.1510806 -1.4274087 -2.4192538 -0.79527384 -2.1395743 -2.0974286 2.6172237 0.35734063 0.06825607 0.9282412 0.43513367 1.6231121 0.09017059 2.1186557 2.168895 -0.7066906 1.1620042 0.16438991 -0.1648129 0.3174887 -1.232643 -0.89794993 1.6624495 0.8643162 1.6747663 -3.6785285 -0.81818813 0.58627576 0.19050296 0.5370088 0.609913 -2.3784943 3.949499 -0.2617567 -0.60627395 -4.820437 2.3739676 -1.5612472 0.66466624 2.8375807	2,3-dihydro-3-hydroxyanthranilic acid is an amino alcohol which is 2,3-dihydranthranilic acid in which a hydrogen at position 3 is substituted by a hydroxy group. It is an amino acid and an amino alcohol. It is a tautomer of a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion.
42642846	-3.3352704 2.015373 -3.5026407 -5.6655197 -2.539705 -9.210617 -6.240887 3.6275458 -0.43836457 3.8197415 11.523046 -11.495471 3.3002167 15.412466 10.310893 -2.9739664 8.920247 -0.26210418 -18.598759 1.9281981 -2.4653451 -9.368525 -0.2888308 -10.26519 0.9245898 -2.8200285 0.8021085 16.215944 -4.774155 -3.848179 -0.8601686 -0.9491784 6.0863323 3.7048132 4.897709 6.5700936 0.30038336 3.6697881 2.528971 -3.0677884 3.0242317 -0.5366821 -2.3142881 -12.622089 0.907107 -1.8308742 8.7042465 -4.748193 3.3835764 10.775148 8.797787 -2.1801453 6.6357355 9.77939 0.5266446 2.4943936 -9.017168 -6.458525 -4.2377315 -4.8006706 -1.7385744 -5.583586 -1.9193212 6.4562573 -3.4300585 -0.34214136 3.3839402 1.4180257 1.232506 6.4558654 6.6368256 -1.8249441 -5.5295134 1.988767 -4.056678 -5.19325 -10.604237 13.31173 11.705112 6.157854 -2.5635421 -5.776876 -2.2330332 1.8829725 2.6085117 -0.91695154 -1.0389937 -4.992633 13.074703 -4.5306854 -2.226726 -5.5968165 3.5502498 -0.10368265 2.8938508 1.6011732 4.434717 0.5157686 -3.4103658 -0.9078487 1.4175406 -10.072786 -12.377861 -4.5660157 4.3734994 4.578272 -0.4137643 -4.775222 5.0248356 -1.7920897 -6.5638566 -0.2532657 -7.818153 -1.174264 6.3213344 -6.9551644 -0.89107096 -0.7650828 5.5022964 13.689193 8.644742 1.7336953 -0.90570974 -1.6712297 9.27201 -13.027252 8.951436 8.516673 -7.254932 6.0936637 5.4330716 0.9986945 -13.574262 3.562131 15.751071 5.57089 -2.8963313 -2.2852185 12.488365 13.597956 -8.14999 -3.7321947 -4.1132483 9.553535 12.6085615 -16.821714 -2.489443 0.7899377 -12.467203 1.2287887 6.325242 -3.3101518 -22.711426 6.7666054 -2.1821017 2.526076 9.599012 6.293808 5.973496 -11.272204 -9.6560755 2.8258762 -2.3124585 -8.01799 11.70817 -4.3846126 12.407888 9.941309 -4.9769506 -4.4912553 2.128687 7.7927046 6.453652 -0.8051931 -1.3229016 -1.8984103 9.6823845 5.5484223 -7.114419 1.5071757 4.7595778 -2.984841 -13.204943 -4.879383 7.898919 -2.4641695 -8.660062 4.593434 0.3532816 2.7241256 5.0706663 4.250172 3.2960217 -0.3334234 -6.4562106 0.2562006 7.181679 -3.5925035 -0.7431038 -0.07930679 2.2949936 -8.711607 4.964413 5.820824 -1.9229697 -2.0217268 0.22136608 -4.678517 5.880486 1.5887222 -5.886003 8.231837 0.39115208 -4.65279 6.1700897 0.39320347 1.2954075 4.7259502 1.3739741 -4.4921784 1.804867 -4.2494 -8.3637705 1.1076453 -10.85031 0.65836287 7.2889066 -2.500798 2.3162107 -5.0185704 5.3241196 9.914602 0.65328634 -4.7404766 -2.766316 0.43689772 -1.7615759 -1.6521825 -2.3524463 -7.0850987 0.34371582 -4.519752 -5.249043 -2.1140385 1.8225069 0.21769732 4.0704346 -0.27094617 -4.0203047 5.2510962 1.7061119 5.918442 4.292856 1.1963131 -3.5202203 -3.8076894 4.4695024 -9.709405 1.1357007 -7.5586925 -1.2280667 -11.51846 -7.5651717 5.546583 -8.015625 4.0721107 1.4035506 3.8695586 2.9337006 5.0882244 3.1553707 -4.6696963 1.511856 14.604957 9.785592 0.38812009 4.948296 7.1302357 5.022569 -1.7098365 -15.9078245 -2.266992 -10.015369 5.7656717 9.262886 -7.1613793 3.6084013 -0.1313167 13.020236 5.0775895 4.4879823 2.7052352 10.474545 -0.9505163 1.7973443 -7.7166295 3.55545 -0.9863062 4.383449 4.597885	Macaranone B is a tetrahydroxyflavone that is flavonol substituted by additional hydroxy groups at positions 5, 7 and 3', a methoxy group at position 4' and a geranyl group at position 2'. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a member of flavonols and a monomethoxyflavone. It derives from a flavonol.
71464527	-0.5738027 7.476087 0.86204755 -5.3046603 -0.3487143 -12.369963 -5.1886134 6.932074 5.363709 3.4846756 6.356052 -14.198816 -3.6910033 14.112109 0.3729866 -6.1432786 2.6740532 -1.326709 -17.391842 7.000387 -9.342683 -7.1967125 -11.9685755 -6.3421235 -6.334505 1.5702493 0.9521387 6.5248485 -1.5514277 -8.247589 1.8632979 -2.2532516 3.0098495 6.493384 10.650949 2.2866418 1.5108618 4.978455 2.1909187 0.8037631 -4.7031674 -1.5967958 -1.6850821 -1.6134363 -7.017205 2.8814228 4.489286 1.1805425 0.7329533 6.7487054 9.601838 -2.8043768 5.138547 5.653834 5.268243 -2.3664713 -0.36367714 -3.5124433 -6.594167 -3.4251738 1.336256 -4.91676 2.778624 3.916078 -5.4804797 1.2371763 1.0233653 3.9560604 -0.40133333 -0.36646378 1.3390138 0.93065643 -7.466292 -0.8016663 -4.088933 -1.538573 -7.908076 7.362679 4.219341 7.0471177 -4.2164245 -7.0915856 0.6332858 5.9080286 0.70692843 -1.1564618 7.864072 4.740338 5.9009995 -5.3354726 -3.8121855 -1.312598 2.2991426 -1.6370206 -3.872579 2.762605 2.7798579 2.125306 -2.7235107 0.3597536 1.880111 -1.694638 -10.65511 0.16875431 3.4262006 -0.36410683 4.5928593 0.24385674 -1.024382 6.9691453 -4.000275 -0.5709671 -2.869445 -4.4476795 11.799938 -5.897121 1.599003 2.0929623 10.654562 8.202736 9.577891 -1.5115496 -12.248214 -0.89567447 5.3630347 -10.683413 15.728369 8.284198 -2.6912556 6.2743473 6.070589 2.1300933 -12.087859 7.99604 17.231169 3.034651 5.300503 -1.0683873 13.828895 9.743975 -2.9802983 -1.8387531 4.1450343 7.9083037 15.025933 -6.1376624 -5.0831456 12.698118 -9.8744955 1.2607791 8.462814 0.36907172 -17.731714 0.18460461 -2.134462 0.24419057 11.803859 8.172339 9.270959 -4.8079476 -8.311323 0.9559705 -11.848507 -6.365243 3.7648737 -10.893966 19.46404 6.018029 -5.9454613 0.17046334 2.0971076 2.4623425 9.703567 -4.3722286 1.6889567 -2.6749737 8.149214 5.1182904 -0.54909956 -1.4109424 3.1420782 0.15290128 -3.3647861 -2.653412 6.345001 -5.9430532 -3.121088 0.96990883 1.4371767 -0.062465988 12.305104 4.24051 -1.3951328 -1.5157965 -4.452069 3.7343295 -4.38424 -3.3543308 1.3028271 0.7212324 1.9379866 -3.6097412 2.1146927 6.560958 0.8426225 3.0190964 3.182138 -5.4891214 7.487281 5.904787 2.2596436 3.5369427 -0.7207903 6.9050117 -0.27076247 6.5323434 -0.03255686 4.0428023 -0.5241254 -3.3719883 -0.006067738 -11.164191 -5.281481 1.1451033 -9.566024 -5.253657 -0.76160735 -6.039825 0.9571632 -2.3693535 -1.0678153 5.9950075 -0.44117573 -2.0404155 0.89388347 -1.1010317 7.115262 0.36993676 -0.5602132 0.04045579 1.3768761 -8.241756 -6.963437 -2.0937035 5.404621 -1.0216191 2.0942752 0.015068226 -5.913697 -0.36169517 7.2065973 7.086642 3.9212697 2.8254626 -1.2503103 3.8690429 2.5206504 -12.1222725 -1.5726868 -4.258215 -1.4364581 -5.290743 -2.9188626 3.7925034 -2.1632912 1.275899 2.70099 3.3620863 5.1134963 2.4005406 1.7177784 1.1996791 4.1639333 4.875898 14.566216 0.9108813 5.0556607 -1.6368654 -2.5862603 -1.2083428 -3.0691423 -3.6520946 -5.1086955 1.4543514 7.7487354 -5.12534 -2.616509 -2.758341 5.81347 -0.5736286 6.089986 0.115386285 12.370667 -6.909801 0.99384916 -9.891985 -2.0609381 2.119686 3.1244054 2.7110443	7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate.
135398517	-0.5434223 4.1948647 -2.474766 -1.3392028 0.45801276 -3.0989487 -2.8486233 3.6047075 0.6617308 0.8396285 3.1846924 -4.563738 0.922727 8.454353 2.2606344 -1.6176089 1.9262555 0.4482387 -7.610597 2.101089 -2.9694858 -2.6537428 -0.7872133 -3.0506253 -0.667137 -0.9884589 -0.35317427 4.3011565 -0.6102741 -2.3751087 -0.44378543 -0.015117064 2.6864562 3.1896906 2.000509 2.9984577 1.0927244 1.6052947 0.53946763 -1.8663373 0.7678338 1.2072114 -0.0448353 -3.7679431 -1.7013986 -0.6980852 4.093464 -0.642439 1.5154266 2.1473212 3.8297482 -0.97721505 1.082 3.384446 -0.92154884 -1.6028154 -1.4711603 -3.8881702 -2.9371884 -0.14093736 -1.6913731 0.79021335 0.33775997 0.5928439 -2.3524897 0.6297797 -1.0223153 2.7831073 -1.4588373 1.5885551 0.9826592 -0.14562002 -2.3118968 -1.332456 -1.3225894 -1.271862 -2.7010016 4.547542 4.6459255 4.3445387 0.5466566 -3.4408789 1.896767 1.2433499 -2.0660567 0.021979228 0.9415369 -0.42636722 3.4663084 -2.934598 -1.7571632 -2.9553914 0.6020903 0.47324756 0.25288504 1.511061 -0.27774876 0.28228688 -3.3087268 0.42519456 -1.7345009 -3.2361417 -4.5052066 -0.6959875 3.460448 -0.31313562 1.2736495 -1.4245656 0.6805906 0.6068573 -2.3872988 -2.2490332 -2.8980052 -2.4918268 4.880505 -2.3008947 3.0568933 0.026704952 1.6051496 4.4351816 2.3930326 -0.23155339 -5.7228785 -2.222657 5.004553 -3.1170077 5.1632147 1.545701 -0.051624577 2.5062754 3.0512137 0.4781549 -6.042463 0.5278082 6.271355 2.476901 -0.017556846 -2.1247182 2.9264972 5.8065057 -0.9817479 -2.266264 -0.826012 4.2440963 5.681897 -2.227547 -1.4554981 2.4832375 -4.9315276 0.0032035932 4.5751753 -1.3376203 -10.888459 0.76541555 -1.4227568 -0.75248414 4.1314797 0.56918067 -0.23393953 -5.6257358 -0.04455349 0.32314974 -4.58194 -2.3980446 3.2237344 -3.4379482 6.7806416 3.1868942 -1.3040426 -2.2406025 -0.94932586 -1.3286035 4.426565 -2.1543558 2.1649742 -1.9925551 2.4427836 -0.098205894 -0.5983918 2.0598269 2.916798 -1.1811023 -2.0121093 -1.2967817 3.2225611 -2.3016725 -4.1105256 2.202049 -0.67629147 -1.3720629 5.6339035 -0.030333295 -0.94308776 -2.0590513 -3.848188 -0.8027105 0.67782545 -2.374148 -1.434595 -1.3232934 1.2436966 -5.3787456 1.9176629 2.7382457 -0.009370975 1.9941725 0.62099403 -2.5234456 5.130107 1.4412831 0.48913458 5.144075 1.3980097 3.2976456 3.4507592 1.3735662 -0.34209493 2.7193966 -1.5049642 -2.0368114 0.7162681 -7.6407537 -3.6669533 -1.7453365 -4.9447374 -1.8018125 4.135037 -3.438093 1.5064172 -4.00884 0.59937495 4.74521 1.0480514 -1.5541186 -2.1878827 -0.31283748 -0.33053455 0.18661779 2.1039772 -1.0164248 1.5215042 -4.6298275 -3.070616 -0.19284016 0.14074823 -1.5340611 2.4122536 0.14411737 -1.2863214 1.0925491 2.1360059 2.971397 2.3154364 0.64306563 -2.1563644 0.5932625 1.256296 -3.7015324 0.55135715 -3.8263097 -0.70203185 -2.4202769 -5.362068 3.3410544 -4.475028 0.6410663 -1.1552578 0.058620825 0.0010988116 2.3237128 2.164764 0.1633532 0.36621356 4.2410083 4.735897 -2.743908 3.218532 2.534627 0.61862755 -1.3924743 -3.9331822 -4.236476 -2.0062757 3.3711216 2.310305 -2.556459 1.4243443 -0.21844918 2.9019203 -0.5440937 -0.22397706 0.46779686 4.272828 -2.1789436 0.21008168 -2.3630552 1.0640136 0.063480556 -0.35861862 1.3389853	NU 1025 is a member of the class of quinazolines that is quinazolin-4(1H)-one substituted by a hydroxy group at position 8 and a methyl group at position 2. It has been shown to exhibit inhibitory activity against poly(ADP-ribose) polymerase. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a member of quinazolines and a member of phenols.
9543388	4.6400766 22.49552 2.0463638 -5.6841383 8.151401 -26.83246 -5.8348846 15.546627 4.6744556 13.254446 15.236654 -14.489295 -1.4896356 12.399609 6.7696986 -7.7882504 9.1158495 -1.5569512 -34.223442 16.713463 -20.990112 -17.26334 -18.68115 -16.896366 -14.870114 4.8521314 4.0574985 17.39 -6.1011643 -13.872466 -0.8119853 0.97135025 5.54815 16.10743 16.542912 8.244135 7.710189 16.638819 0.2762004 1.2806008 -13.505192 4.301652 -3.7161767 -9.197818 -18.152554 -1.6637805 10.498397 -2.0634236 -2.5073025 9.609826 21.16713 -0.19797987 11.977293 10.770865 15.664506 -4.3089542 1.4283383 -4.193118 -9.847894 -12.299533 4.6857677 -9.387238 10.87948 13.747441 -6.6299605 0.22280705 5.308698 1.5296626 4.167866 5.97094 0.15531424 9.076534 -19.360037 9.055816 -1.233642 1.7014793 -18.387545 9.778037 8.266873 7.9671082 -5.2764883 -10.890417 -0.6734081 6.5517735 1.1684563 -4.065501 12.130146 5.787975 16.948387 -9.8868475 -6.4420843 -6.5184093 6.542784 4.460499 -5.4300723 -0.37903687 14.692771 -3.6772177 1.4763163 2.0831654 7.9266596 6.640736 -12.4510565 -2.8507233 2.1957765 -1.9289376 1.1951044 -1.2814326 6.591993 21.140045 -17.760704 -6.4790134 -10.95483 -3.4937932 15.512188 -5.4350686 -0.75513 2.5134218 11.582228 13.4748745 15.24669 -3.1866531 -26.471176 -1.1403797 12.673528 -20.085432 28.78775 15.30891 -3.7834022 19.819248 13.724745 2.972908 -20.373201 19.32765 28.05831 2.5201612 5.6545353 -2.0300717 24.128016 17.893476 -1.0461414 -5.2182674 5.2525964 17.165407 29.00016 -22.91859 -6.9044237 24.839827 -25.019793 5.3710814 19.368446 -2.677638 -25.337084 4.6399097 -8.1385565 4.828437 21.205435 19.065706 21.224312 -14.951656 -12.084867 -0.7084155 -22.270836 -9.324831 8.811105 -12.843495 33.734062 10.357502 -16.229929 -4.595094 5.6570964 7.985014 16.3024 -6.7864914 4.3543205 -8.047728 23.907202 7.635768 -2.4272935 -1.2606288 5.902931 -2.661115 -7.8920674 -2.7933955 16.76476 1.6463872 -4.772459 -4.2550173 1.6359549 -2.6803823 19.170458 7.522493 3.254424 -6.2929435 -7.1438065 5.856614 4.1264853 -4.6384816 -4.2417855 -2.1852722 -6.385179 -13.953285 11.586372 16.16378 2.5600486 5.5289974 2.4346917 -4.4588284 14.851078 14.720656 4.2952743 8.349558 0.7132443 6.007626 4.1905165 13.47758 -6.6245127 10.01875 9.820182 -2.6546774 -1.5321145 -13.257655 -11.028361 6.0040717 -16.408161 -10.064559 -2.660494 1.673753 3.9310546 -4.2794666 0.7202747 16.846012 -5.6720366 -5.817141 -2.28508 2.8143716 14.302921 -2.248258 -1.9253238 -5.594626 6.640775 -1.041655 -3.8205445 -2.885061 10.433421 -4.553151 3.6586487 -7.5964293 -5.707066 -1.3102376 14.465554 11.207679 7.7010255 -0.3880908 -5.7757974 8.623779 4.7116613 -21.147152 -3.4246845 -4.7706385 -5.4149613 -8.896124 -6.287274 0.26872146 1.9335126 -5.4377446 7.7373333 3.873758 7.505082 -4.668408 2.119438 6.5070944 13.071977 -0.27314848 26.58086 1.7273865 -1.998042 -10.425858 -1.1779379 3.1881998 -0.4121728 -8.896256 -8.905179 4.07479 11.383768 -11.884419 1.1631858 -6.901386 9.111227 -6.638721 13.765706 -4.158799 17.361685 -6.623994 2.7257085 -18.350866 -1.9543442 8.831137 7.049512 8.694528	4-fluorobenzoyl-CoA is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-fluorobenzoic acid. It derives from a benzoyl-CoA and a 4-fluorobenzoic acid.
46878479	-4.4685473 14.315614 6.846553 -4.265546 -1.1377933 -36.017883 -4.847499 3.380334 16.249397 5.580088 7.405509 -16.741703 -12.469748 19.765766 12.058916 -5.096681 11.744404 -9.391235 -44.032303 19.339546 -11.8352 -24.75806 -12.448633 -14.416955 -11.986082 4.7877827 0.71282786 15.33904 -0.64342797 -11.598898 1.0812144 -3.320381 9.504108 14.714779 22.974945 5.4725084 -6.725711 16.868063 5.1995573 0.80210805 -17.226946 4.608136 -5.1035686 -7.031723 0.39088935 -0.44668815 6.8993692 3.308868 1.0133796 31.146149 16.92236 -3.7244456 14.881214 7.111459 18.959917 2.8028262 -9.51085 5.3865867 -7.474013 -2.2936897 0.34690806 -12.127911 -4.388802 6.6443205 -6.9587617 -0.45251626 7.115029 7.0666523 -2.1012266 -5.9681835 7.1382055 5.0152535 -12.198316 6.2498517 -3.8005612 -11.670333 -28.006556 26.228746 7.187907 11.153395 -9.075262 -17.003218 -6.2118053 3.500887 8.936578 -2.4531975 8.742263 3.932068 18.617172 -10.644833 -3.6910722 -7.930232 -1.7362005 1.9251767 1.4524113 -5.296132 14.05776 3.469488 -3.2772884 -3.2019317 11.304002 -9.823171 -24.14019 -3.9181921 13.408682 6.203275 -0.23702551 -2.776268 6.4182925 5.2463207 -12.603135 6.3149357 1.8811594 -3.3785334 27.001833 -14.271761 -5.6653595 3.5540056 17.658169 16.991447 20.911957 1.4073213 -20.822231 -9.09884 14.282963 -33.1289 24.913414 17.556654 -20.43209 11.283996 2.4965081 4.556732 -22.567423 18.718403 40.60901 15.046822 6.80693 -9.383888 24.520988 25.297972 -14.492177 -2.7063458 1.4338697 10.864161 39.758194 -17.828524 -12.110821 19.829885 -19.640495 4.217143 22.316338 1.4672037 -28.061966 4.6190214 -5.237775 12.744921 30.31931 12.424177 24.233791 -13.896812 -26.416477 3.3780239 -12.57248 -5.7643237 18.585764 -8.448871 45.339954 13.917354 -13.781788 -1.9950979 10.14994 15.664238 17.538729 -7.348443 0.009417482 1.4051507 21.498167 16.986683 -6.532276 1.5946503 -8.70721 -0.21393707 -23.145079 -3.5718732 5.1860995 -7.153325 -2.3177435 -4.595994 2.9686108 0.03501293 14.185479 7.252611 4.802866 10.567249 -8.503613 8.031095 6.96006 0.3894781 0.00096391886 -1.3562082 0.32339844 -9.087365 9.578231 19.604525 4.57629 -1.7774757 -5.9639993 -0.8484542 3.678972 13.233364 -0.20056365 3.6176069 -9.331755 -5.0013022 0.43372953 9.868894 -4.487317 4.3099356 7.3947983 -10.319579 -0.36752853 -9.799482 -8.512959 10.696332 -12.14776 -13.71986 -1.9043869 -1.1234213 7.7268376 -3.4092271 4.5266047 12.8783455 6.60206 -1.3931382 -7.6976485 -0.6399762 15.286005 -0.13822651 -16.046762 -8.552358 -2.767164 -11.416492 -8.9233675 -1.2374891 14.426698 -0.35994262 6.511845 -7.598355 -6.697297 -0.83796084 7.4851494 11.249203 -3.402426 6.5106454 4.7785635 10.274743 4.053089 -24.085394 -6.4273343 -4.74167 -8.147026 -14.291384 0.35992432 4.947661 -5.899057 -4.1863704 6.48067 4.9436307 10.814994 2.6018684 4.1895967 -0.84745806 3.7122838 15.54363 30.596758 18.342562 4.149933 -5.2504506 9.947332 5.1386075 -8.168004 -12.424364 -4.3205113 4.6247034 19.413145 -14.704533 -2.2843556 -8.397995 23.24797 6.4147725 7.8006697 -4.103569 29.966244 -5.6139717 10.455265 -21.574642 -0.11524002 -7.115543 13.494102 10.892353	Ternatin C5(2-) is dianion of ternatin C5 arising from deprotonation of the malonyl carboxy and 5-and 7- hydroxy groups. It is a conjugate base of a ternatin C5.
53477661	3.263951 14.631693 0.12486461 1.797022 2.7922828 -17.543358 1.2407748 8.134641 9.136803 3.979225 8.039109 -7.2699633 -1.4556813 12.707807 2.320463 -3.4720564 5.969956 1.0711296 -21.80528 11.85004 -8.051176 -9.87865 -10.618235 -5.099304 -10.39082 -0.21426247 -1.1020359 10.384066 -3.8628876 -7.0148735 -1.7126118 0.40449816 3.3871248 6.6851726 15.841918 3.1061828 3.6493433 7.481251 -0.96834105 -4.125268 -4.8565283 5.481758 -3.5228825 -6.437454 -10.237587 0.6437972 4.3386655 0.7503121 0.24831724 3.3033414 13.904039 -3.063238 5.860828 6.394926 9.742404 -5.4514637 -4.81467 -2.813826 -8.279722 -5.387518 2.012752 -4.019831 4.8046846 10.072462 -4.3872886 1.7457995 2.5897686 2.7144115 7.1933384 -3.184257 3.9544218 5.99374 -12.455146 5.995762 0.56541675 -0.361656 -14.774017 11.160344 3.0380373 3.901507 -3.6593473 -7.412203 0.12459232 2.8757408 -2.7195761 -1.6919837 9.748071 3.5505013 10.239124 -7.789065 -2.3948042 -2.4611142 6.2909017 1.4972502 -6.6113143 -0.04659658 10.050869 -2.8433254 4.795306 -0.97452164 7.258305 3.8332295 -12.68088 -2.5012379 2.5581222 -0.013846204 3.5448837 -2.5504189 3.8076415 11.806082 -9.145886 -3.3370416 -4.5044656 -1.9992383 11.573867 -1.8280973 -3.6545968 -1.1415706 9.204096 6.3777165 10.855761 -0.09346466 -16.76582 -1.1166188 8.004154 -16.497158 18.190321 10.361947 -2.5342982 13.452598 5.4913874 2.1413155 -13.1939745 11.318495 21.220718 0.17247891 11.045445 1.833878 13.94063 13.411777 0.9250279 -2.096386 1.1707448 7.3146777 19.7292 -9.459915 -2.6295385 18.541883 -12.507718 1.881123 10.212188 2.277467 -19.658209 0.56003904 -1.2841321 5.5614276 13.485188 12.892384 13.526521 -7.692208 -9.308213 2.1965718 -16.562462 -2.3344827 5.58372 -7.562415 22.29233 6.248085 -9.825897 -2.801651 6.6643686 9.007249 8.725537 -4.5619946 -2.5833764 -3.4596035 15.982265 5.0220547 4.917237 4.369941 -4.6054287 0.3664956 -7.305985 -2.6655679 7.1007686 -2.8979783 1.2334498 -5.1737456 1.3809319 -4.998151 8.621929 8.214778 5.276694 -1.8774703 -2.4678679 8.127002 6.0311747 -4.564562 -5.5079374 0.6340511 -5.6939545 -5.9426866 7.489787 10.309964 7.869768 4.541134 -0.0735669 -4.770004 6.1405435 8.316204 3.4713743 0.79460216 -2.552214 1.6325898 -1.4765437 4.3928037 0.08296533 4.0641413 8.456101 -3.1499498 -5.4423842 -7.414774 -4.032382 4.2241488 -7.205702 -7.813344 -7.066508 -1.6944509 2.04382 -2.6202588 1.6841897 7.204914 1.0796618 1.1603112 -4.5520587 -3.3675191 9.847095 -3.212361 -6.92661 -6.1630106 1.235436 -3.9940856 -3.2328553 -4.148932 7.5240483 -1.3266039 0.28858095 -4.562443 -0.9794663 -0.12400441 6.568579 4.9630284 1.856709 1.7421046 2.1659067 7.1109986 -0.29536647 -13.6652565 -5.741648 0.8861114 -3.3044078 -3.5927098 -3.598875 -1.7625983 1.8113477 -3.9931378 4.934267 0.59777176 3.0714855 -2.1848078 1.4495535 2.7883239 5.20527 -5.8368406 12.316073 10.580855 0.4778291 -8.866514 1.4309137 2.7829528 1.3953913 -6.2596183 -8.451401 1.1276672 5.8522315 -8.255997 -1.4109489 -6.0377264 7.028482 0.6497296 2.317706 -5.337891 10.989878 -4.884905 3.3013916 -6.0464787 -6.0439835 1.4309584 3.703821 6.177462	Crotyl-UTP is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and crotyl alcohol. It derives from an UTP and a crotyl alcohol.
11062174	1.422022 13.941184 8.676565 -10.455666 7.2516093 -33.936028 -2.6961799 10.864222 6.190114 11.85287 10.306389 -22.706335 -12.106298 5.3141246 5.3732276 -13.531438 0.40511322 -1.7291594 -45.86824 13.5444765 -19.84995 -22.548607 -13.159372 -28.485647 -15.016348 15.677539 2.988676 19.638882 -11.895064 -13.939772 2.7551508 -9.573371 0.51605153 22.017824 30.836914 10.012151 -16.595337 37.42395 -3.2699797 9.888492 -18.537619 -13.01371 -1.2810012 2.1443942 -21.126534 0.57183874 -2.6358917 12.284471 -3.3903177 38.719242 18.381395 5.211303 22.488209 10.493697 22.584074 -10.107363 -3.9331915 9.259664 -4.481495 -9.248214 2.045138 -26.387302 1.6843582 24.886639 1.7687759 -0.19149402 2.528131 2.37079 4.02692 -12.700486 1.1479375 -1.1942775 -15.091523 15.583881 -3.1488483 -10.086679 -20.83796 27.542845 1.9037911 8.737113 -18.69604 -12.0011835 -5.585544 15.735997 8.6505785 -2.5425613 14.513417 10.191935 30.615076 -13.239029 4.371511 9.209178 5.4811087 0.2201488 0.254138 -8.069555 15.438394 1.6341428 7.3507295 12.407129 15.357509 9.889895 -26.297962 2.7975292 -2.789663 15.091293 2.3524876 4.716421 9.002249 19.228624 -21.532068 19.193243 -4.3935084 -7.75133 21.125502 -11.577808 -7.614728 12.192741 20.0754 30.333096 33.72942 11.62602 -30.08433 -8.917269 14.305625 -47.124832 31.699661 23.769165 -11.564052 19.155043 20.745762 -9.680709 -17.02886 26.826872 35.394573 0.46097958 18.793722 -0.4034629 37.186638 15.117504 -25.665115 2.910217 7.282897 11.217678 49.147915 -30.114708 -21.151068 39.475388 -27.21777 5.079923 20.602648 1.6410899 -16.041603 6.53074 -9.889777 15.429956 31.537838 27.941448 47.185925 -3.7156117 -35.417187 4.4095516 -22.223843 -10.336582 21.34488 -1.0197183 44.13997 22.567192 -20.073826 11.372704 19.024458 28.042778 7.820462 -4.1162314 -8.600312 2.0282083 38.9364 23.772522 -25.425474 -25.989283 -11.789496 10.87024 -19.924377 2.3958635 14.019629 6.229088 4.08261 -9.472981 14.285619 13.340459 13.134404 29.7123 -1.9163864 10.078714 -0.59522486 10.20512 3.2285576 13.652495 10.416855 4.3262305 -11.1014385 -8.139525 15.246562 24.988152 11.025131 -12.26559 -4.2768216 1.4301751 -0.3638752 14.093732 -7.638082 -5.095621 -2.602877 -19.645094 -6.028943 8.056131 -13.850752 -2.9714174 16.909279 -16.596003 -11.919738 5.5926785 -10.681525 18.796753 -32.875 -12.291611 -20.744268 4.2871265 -2.5359666 19.528372 -1.7117698 9.681061 -4.1959834 -2.6298182 -2.2320738 1.9146436 34.443054 1.4829702 -25.582724 -5.0996327 -6.684964 -10.516726 4.744298 -6.613595 15.237584 11.911971 10.836259 -15.52729 -10.854224 9.671322 11.787865 3.5378609 -7.37856 10.156681 8.272273 4.5130816 7.9058433 -32.2965 -20.609812 -3.5012705 -4.6700706 -17.314602 4.7228856 -6.908471 13.054879 -9.884131 10.778737 -4.2448134 24.085901 -4.3321133 -6.6537995 -7.019622 0.80329096 6.889565 23.705236 36.01566 -8.049789 -16.471325 24.935883 -0.93759704 -7.528261 -9.205048 -4.369307 -2.9883447 32.4214 -6.6770954 -2.4771159 -5.1558743 28.875778 15.867776 21.819344 -4.0258684 32.670433 -2.4291117 12.295215 -28.718254 4.851874 -5.519666 19.297764 13.7384405	3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucoside is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is a glycoside, a sulfone and a trisaccharide derivative.
8499	-1.3036503 2.839728 -0.89688575 -2.011421 -0.41426674 -4.7393403 -3.5564272 0.05375576 -1.6019771 0.94289994 4.121677 -3.3971996 1.1377279 4.917866 2.1002433 -0.59322727 1.9212528 0.52494204 -5.291743 3.4622636 -1.1907709 -0.7644484 1.0593617 -3.5835762 -0.6392353 -2.0111005 -1.3140848 4.5830097 -1.2241601 -2.3542204 0.60535574 -1.0521626 1.6274197 2.8689466 -0.028104477 2.7347155 0.12020045 1.7609847 0.95179224 0.33615354 -0.7183728 3.3159678 -0.06588745 -3.3526251 0.43381652 -3.769889 3.0947466 -2.151012 -0.008848891 2.2608125 4.159384 -0.8082482 1.6932956 2.0592895 0.12771818 -0.29192582 -1.5193555 -3.484115 -2.5241485 -0.40441594 -1.0308223 -0.6462839 -1.6606104 2.0616336 -0.59985524 -0.13877824 0.26793656 -0.39966246 0.87542766 2.0274563 -0.150393 1.3914192 -0.7945317 1.9363648 -1.1219707 -1.321121 -4.795883 3.698807 2.5664623 4.4789405 -0.1505612 -3.2536788 -0.26613384 -0.00791616 0.23635706 -1.6070479 -1.3116351 -1.7669569 4.6201572 -0.7305786 -1.4648981 -2.0257435 0.8474645 2.0258815 1.6628823 0.71541125 1.2888497 -0.43890822 -1.6560398 -1.262893 -1.4415835 -2.550267 -2.829605 -2.3035967 1.5132391 1.59628 0.12693386 -5.870862 0.48912787 2.3844514 -1.1007892 -2.9129143 -3.523057 -0.57862014 3.517114 -0.8807311 2.6852305 1.162989 0.0854909 0.6197509 0.9809537 -0.80229235 -1.5855408 -0.7577505 4.028572 -4.1642876 3.2363374 2.0688605 -0.16365188 1.4399601 2.4683342 0.86478865 -4.4413276 2.3957164 2.3120663 2.3363342 -1.630888 -0.7117521 1.5142897 3.2908573 -1.7414926 -0.16106597 -1.7903001 0.15107772 5.167302 -4.0739374 -1.1218119 1.2897546 -2.8196752 2.099408 4.040928 -1.6357064 -5.39716 2.0855372 -0.50031954 1.1745872 2.068356 0.14713083 2.3682256 -3.9264693 -2.687796 -0.7189055 -1.0426464 -1.3241205 3.7032938 -2.1867409 5.995459 3.8867097 -4.2005763 -1.1732272 1.9276149 1.0432743 2.2787442 0.72898984 1.7218245 -1.9991348 2.9175327 1.5540468 -2.9437308 -0.89611405 3.7453203 -0.061269946 -2.9589572 -0.6328831 1.8747673 -0.587793 -4.7354836 1.7282418 -0.49034804 0.72442263 2.587351 -1.5644175 0.9262854 -1.630557 -2.5041695 -1.3406227 3.2205088 -0.46871522 0.24266817 -0.15236753 -0.7950506 -3.3026934 0.9315502 2.3671582 0.8118249 1.0734739 0.62326205 1.0085161 3.3844502 2.6454892 -1.6421294 2.3501663 0.7541484 -0.67152894 2.1024764 1.3090659 -2.0162697 2.043398 1.3557574 -1.1516091 2.5899239 -3.4477284 -3.7136443 -0.2350148 -3.725745 0.37992632 3.3309677 0.14137393 0.39654982 -1.5739497 2.293276 5.3882513 -0.73153365 -2.242285 -0.9408599 1.1344268 -1.2707154 -0.063975245 -0.49045485 -0.3862262 0.15462662 -0.6564889 -0.8002056 0.05708313 -1.762983 -2.0784764 2.3022544 0.2055501 -2.2342842 1.0147084 0.41152954 2.1433394 2.351044 -1.56402 -1.8074968 0.60716486 0.46112752 -1.7557012 0.5382532 -2.6418436 -1.5109744 -1.7476115 -2.8459713 1.4016354 -2.4740586 -0.7369871 -1.9207759 0.77674544 0.24285617 1.312673 0.7282778 -2.177644 1.4126782 4.0785213 4.8894367 -2.6294203 1.5682726 2.003656 0.77647865 0.42512912 -5.3774757 -3.6207101 -3.8671935 3.9222353 2.100299 -1.3994232 3.617298 -0.9619995 2.125418 -1.3724703 1.7862628 1.2462413 4.718119 -2.1963196 0.90746164 -2.4029326 0.22663808 -0.6045002 1.0081322 4.7368784	Methyl p-anisate is a benzoate ester obtained by the formal condensation of the carboy group of 4-methoxybenzoic acid with methanol. It is a benzoate ester and a monomethoxybenzene. It derives from a 4-methoxybenzoic acid.
71581121	2.5636308 9.783502 5.212156 -11.241818 3.7151809 -16.890053 -3.3346334 7.6651187 -3.329185 5.8258276 7.8351 -15.730658 -3.0253224 -1.692936 -1.1404941 -6.4731836 -1.6710732 2.542278 -23.495453 4.182995 -12.578487 -13.125486 -4.3911276 -20.993353 -8.302478 12.153779 3.0515697 12.135806 -7.6527524 -10.808486 3.0407693 -7.7382493 -0.7032764 12.633431 16.308374 9.405585 -9.380927 22.641676 -3.5533369 11.593846 -8.925849 -12.097664 -2.0346148 -2.3090968 -15.247194 -0.099239156 -3.997114 8.272894 -1.2540666 19.67573 12.932371 5.038695 11.50538 7.783299 13.99968 -8.89715 3.3839455 3.2270536 -0.42051163 -5.1625924 -1.9165651 -19.505093 5.4676704 19.744339 5.6721563 1.0974326 1.7141262 -1.0372176 1.8269436 -5.2555547 -0.3404896 0.26549146 -10.414378 10.157673 -3.7106266 -1.251534 -8.024239 12.078701 0.7625102 3.5456564 -14.563918 -6.3600225 -0.6977804 11.274354 6.163487 -3.3055437 10.727753 6.7320266 21.194193 -8.674262 3.4667168 6.9541044 6.25163 -0.9669405 2.115409 -1.3767403 4.547468 1.845015 6.0044446 10.34567 11.843981 7.547534 -12.756629 -2.776198 -6.4114017 7.4385896 0.18161137 6.2132645 4.614598 14.604302 -10.690554 7.736643 -9.147763 -3.3403344 9.354277 -6.7325315 -4.8565226 8.664196 13.761927 16.724176 20.121422 7.838019 -16.952772 -2.5075917 7.4371767 -27.296265 16.540503 19.85152 -4.2495723 11.294272 16.816109 -5.9178843 -11.150855 13.15469 19.390625 -2.319808 7.1894283 2.0640032 25.976633 2.755506 -13.449162 0.8456633 3.384552 9.411774 25.7834 -24.452282 -9.942052 20.898932 -16.649094 3.3433213 8.776636 1.549823 -13.468447 6.992583 -7.1730504 7.3949428 16.553806 18.643919 27.960459 -2.8015501 -21.020699 3.2281997 -11.3983345 -12.090415 13.49059 1.0378437 22.382141 13.796387 -9.956066 10.582974 8.004653 19.423933 1.3193824 -1.3813293 -5.418705 -0.8799132 26.325075 15.230355 -20.640894 -22.599411 -2.4596925 2.4310977 -11.887189 3.9121132 11.9130745 4.8883405 -0.19738233 -3.0343912 10.328015 13.174299 6.824187 20.344929 -3.9785252 0.5294496 -0.08552262 5.6694946 1.5176764 10.568046 7.567158 1.9274259 -8.29431 -1.7115672 7.508299 10.428675 5.1043744 -11.601007 -0.73462856 1.6018052 0.85163885 5.0088162 -2.8357456 -3.0824618 3.5916057 -13.5227375 -2.9524994 4.623884 -12.159178 -1.5327244 14.393676 -9.102527 -5.8390346 7.398432 -6.2776866 10.748174 -26.875755 -1.5307627 -12.029081 1.9031786 -8.37379 13.561681 0.05137901 3.474856 -7.2951174 -5.297193 1.4566607 -0.41176835 20.114061 1.2540615 -12.26785 -0.78203696 -2.1348388 -5.6036067 4.886973 -4.580701 11.534191 6.13742 2.8576484 -7.6168137 -7.0217443 9.975554 10.163027 1.2177073 -3.838002 7.6792955 4.5331984 -1.1416892 8.870725 -16.730854 -11.8584385 -2.9701653 0.19928068 -10.507849 -0.11162758 -6.509147 8.908311 -1.6341393 5.2307696 -6.3314657 16.056988 -6.34054 -5.7484374 -5.324079 -0.026016578 2.9554627 10.345004 21.254915 -6.513582 -8.628262 13.088827 -2.338975 -6.5221305 -2.9007714 -3.245257 -1.718592 19.018087 2.1804225 -1.2117248 -2.092978 14.740263 9.247858 14.053181 1.360774 18.050354 -3.222935 5.9505515 -18.027761 5.761288 -1.9778605 10.260958 9.228295	1-alpha-D-glucuronosyl-N-[(2R)-2-hydroxytridecanoyl]sphinganine is a glycodihydroceramide having an alpha-D-glucuronosyl group at the 1-position of the sphinganine skeleton and a (2R)-2-hydroxytridecanoyl group attached to the nitrogen.
129834614	0.629352 2.6586306 -1.3248469 -0.6775087 0.7497904 -5.9891505 -3.3834476 1.6447527 0.24875402 2.0541568 2.2949193 -2.7658074 -0.62294716 5.0078444 2.7905514 -0.90198314 1.991214 -0.13631451 -7.9183507 3.529763 -2.7580962 -3.9700732 -4.160691 -3.1856422 -2.3843446 0.36350164 -1.8010104 4.481291 -0.13075241 -1.8187138 1.889303 -1.5018373 3.4403925 3.270726 3.7005835 -0.07613517 0.8572503 1.8171031 -1.1272447 -1.8702195 -4.4960732 2.880268 2.1209185 -0.22707453 -0.8078748 -2.915334 4.4655943 -1.674168 -1.089651 5.0355954 3.5978634 -1.4032354 2.7908452 0.9542921 1.4266068 0.45615155 -3.2179306 -1.0950134 -2.3296893 0.41259837 -0.01171127 -2.4197755 -1.848915 2.756247 -0.66540295 -0.9292799 1.3056396 1.4777093 0.0019302368 -1.4923049 -0.19170606 1.3508832 -0.14326975 2.3157265 0.9007026 -2.0267498 -5.466436 5.3030705 2.0257778 1.9833415 -1.8036102 -2.533116 0.526457 0.011614405 -0.7319805 -1.9765325 1.9091625 -2.1513 4.6765914 -2.477254 -0.2740605 -3.1557908 -0.37703463 0.16433056 -1.9281862 -0.70355874 1.0437769 -1.1477518 -2.3637733 -1.8066576 0.6554441 -2.8355591 -5.0348473 -1.455892 5.785448 2.8026597 -0.1015313 -3.0160985 0.33660686 0.8049557 -1.7376735 -0.2573777 0.15733221 -0.8848394 6.7966003 -3.4619658 0.023141429 -0.37579352 4.16119 3.3665035 1.355169 1.2383324 -4.076508 -1.8779097 5.810926 -7.8847075 4.2995005 4.334781 -2.7954378 1.7891592 0.4460844 1.1483781 -5.373499 2.7024686 6.5490785 2.4070992 1.1169553 -1.424016 1.7459133 3.9691532 0.37605518 -0.49050623 1.2325022 3.3859863 5.9406257 -2.5917652 -1.5060846 3.9678879 -5.697349 0.048223767 4.806751 -1.8944899 -4.9449773 0.9967329 -1.7185056 1.295378 4.5158396 1.8418826 1.8061022 -4.442144 -4.2114553 -1.126302 -2.4417744 -2.0268185 2.6184235 -1.5928744 9.483803 3.7510018 -3.4407988 -3.298562 0.36616474 1.2487451 3.9310055 -1.1354804 -0.32436287 -0.6730482 2.9673374 0.9169405 -2.388037 1.9795027 -0.21488668 0.77978075 -5.909846 -1.1550713 1.981479 0.38028806 -0.64294416 -2.6576846 0.05844134 -0.07531026 3.9766555 -1.005185 -0.51991755 1.1573151 -2.438559 0.5063553 2.2123156 -0.7385719 0.604362 -0.27129436 0.73704755 -4.133334 1.3945038 5.23715 3.3406014 -0.6294369 0.080801636 -1.9793698 2.1301765 1.9113444 -0.21713316 -0.019440718 -1.5331008 -2.4386482 -0.03548649 3.1455338 1.2845855 0.8293572 -0.2553202 -2.9377697 1.5779 -5.6273313 -3.1819668 -0.21517874 -3.8089082 -1.4293711 -0.27883077 -1.4029051 0.47399998 -0.557216 1.5786798 3.3059618 2.704552 0.9843737 -1.3250883 0.49700165 0.3551576 1.5235062 -2.3973854 -2.7005787 -0.57910603 -4.241099 -3.485936 0.7240965 1.9645832 -0.8071614 2.970823 -1.4308847 -3.1779552 -0.9684403 2.5835552 3.952242 0.42934346 1.1275582 -0.6829526 2.4540298 2.538333 -5.256179 -2.9154077 -2.1808069 -3.290478 -1.6051452 -1.9288245 1.4690441 -3.4351926 -3.0532453 -0.6523167 0.54514134 2.73025 3.2117052 0.5050599 -1.1701362 1.199918 2.9675267 8.446513 0.43293184 3.4003708 1.5928967 -0.20925936 1.810165 -3.3312874 -4.257118 -1.5788466 4.7714133 2.6818662 -3.933613 -2.3081367 -2.4148436 5.002267 0.673783 1.2816429 0.06473084 6.715467 -1.0661347 2.3285563 -5.049865 1.6107163 -2.3637915 0.08988081 2.4869661	4-(2,4,7-trioxa-bicyclo[4.1.0]heptan-3-yl)phenol is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-hydroxybenzaldehyde with the hydroxy groups of 1,2-epoxypropane-1,3-diol. Isolated from Pestalotiopsis mangiferae, an endophytic fungus associated with the mango (Mangifera indica), it shows potent antibacterial and antifungal activity against E. coli, Bacillus subtilis, Klebsiella pneumoniae, Micrococcus luteus, Pseudomonas aeruginosa and Candida albicans. It has a role as an antifungal agent and a fungal metabolite. It is an oxabicycloalkane, a member of phenols, a cyclic acetal and an epoxide.
90657650	-2.1415865 3.777923 -1.3229512 0.15519941 -1.8074596 -5.760437 0.27448487 -0.047661908 4.591481 1.0563823 -0.7525345 -1.7559416 -2.4642253 5.373706 0.9848561 0.6481743 3.4155107 -1.6888416 -9.469339 2.8949614 -2.1619408 -7.2310467 -1.7509785 -0.7319261 -2.9556074 0.87484086 0.9912709 2.4381912 0.8979849 -2.4069345 0.18578959 -0.96192026 2.6912825 4.1525764 5.984692 1.60453 -1.3006556 1.3292507 -0.60078514 0.520705 -2.919955 1.4569747 0.14191215 -1.2005924 -1.562495 -0.72851664 0.73965067 2.0271015 -1.1441393 5.8871355 3.5302458 -0.61956453 3.7785907 0.40683892 4.144217 0.91178334 -3.05997 1.4583782 -1.2794094 0.09754951 2.1576693 -1.7161442 -0.78297704 1.3442767 -2.823001 0.35753083 2.3078995 5.050043 -1.0671495 -2.3153012 0.024372086 2.1992893 -3.2461739 0.55017245 0.85011375 -2.8930063 -4.72784 3.949183 1.6789548 1.7734711 -1.7305733 -3.5187957 0.21156843 0.47832894 0.44965363 -0.5206018 3.7045157 -0.32117355 3.310412 -2.2648582 -0.08237141 -0.72703594 0.03280583 1.2416829 -1.3407001 -0.1139842 3.8631911 2.1916943 -1.0549076 -2.206462 2.1169682 -1.5381422 -6.0044956 -0.3047985 5.9566154 -0.2988825 -0.05192298 0.9124431 -0.32010671 0.8235542 -3.474228 0.07244909 1.3792249 -1.501822 5.0049844 -3.2051842 0.11933106 0.5432195 3.8378086 2.9012685 2.4732933 -1.1140335 -5.3811364 -3.1174061 2.6375093 -4.7759113 5.8975472 2.9294739 -4.074539 3.2685368 1.3063027 2.8781657 -4.402763 3.3253846 9.226315 2.3922086 3.5767515 -0.96937674 4.595911 6.51169 -1.1144135 -0.28985435 -0.68852365 1.4770641 6.5882883 -1.0931245 -2.9961524 3.7778652 -4.244964 -0.69132787 4.3806734 0.64790887 -7.399145 1.5253716 -0.2415306 0.017511725 7.992203 0.92856526 4.164651 -3.5069542 -4.3331966 2.1896482 -3.188788 0.08593095 1.1936759 -1.6784595 9.126832 2.1769505 -5.062369 -2.69688 1.8078783 3.9328835 3.3771021 -0.9005908 -1.0401635 -1.3278878 2.8222895 3.4898703 0.62810445 2.9333253 -3.3457236 -0.5423304 -5.106444 -0.51926005 -0.58072627 -3.2497053 0.81608003 -0.9453608 1.3853302 -1.4401175 1.9482893 2.359992 2.2440944 1.5650328 0.38770646 2.5051513 2.3614643 -0.5528422 -0.69609416 0.63982767 -0.2792695 -3.229803 1.4249525 4.293345 0.99721444 1.8121839 0.5395721 -1.2102765 2.1784456 2.255395 2.334013 1.522776 -0.38242027 -0.7232982 -0.7742282 2.086829 -1.1800044 1.4028745 1.3540577 -2.3502693 -0.5410181 -3.8936377 -0.9605514 3.6734982 -0.87340736 -4.4170227 -1.8836079 -0.45287216 0.90857387 -1.9180361 1.0455174 1.0464987 2.4310431 1.6108835 -2.6868331 -0.9397978 2.6980886 -0.64170367 -1.4923272 -2.1454298 -3.2093513 -2.119426 -2.9599617 0.09878199 2.8899982 -0.24587847 0.47521016 -0.6323781 -0.26819545 -2.6099067 2.9287972 1.2253871 -3.7289557 3.6904225 1.3471484 2.7056255 1.6460409 -4.0874786 -1.1836951 2.5507252 -3.1913369 -1.7166929 -1.5100564 0.6541401 -1.4125345 -1.0110456 2.6472578 0.61295736 1.6316433 0.19215804 2.0717037 -0.3531378 -0.8681471 1.9140462 3.9293673 4.1963573 0.5826955 -0.6347885 2.5678124 1.3129369 -1.9471847 -2.544456 0.44018418 2.052186 3.2547731 -4.071037 -2.9579644 -1.3722656 4.248291 2.8667803 -1.132998 -3.0359845 6.944536 -0.29891068 -0.26629224 -5.8034854 2.253268 -2.0337884 2.0760727 1.8955197	3-dehydro-scyllo-inosose is a beta-diketone obtained by formal oxidation of the 2 and 4 hydroxy groups of scyllo-inositol to the corresponding ketones. It has a role as a bacterial metabolite and a marine metabolite. It is a tetrahydroxycyclohexanone and a beta-diketone. It derives from a scyllo-inositol.
69903934	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Beta-D-Galp-(1->3)-alpha-D-Galp is a glycosylgalactose that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is a glycoside and a glycosylgalactose.
244386	-4.0695467 2.529581 -1.6067041 -1.8319479 0.3019286 -8.086752 -7.1849174 1.5353038 -0.79953355 1.1740707 9.312407 -9.849818 0.12040208 14.504219 7.763798 -1.1156663 5.205985 0.34678844 -13.023681 6.6064844 -3.2777555 -4.5723925 1.5645225 -5.7224116 1.3657495 -1.2114539 -2.6982222 8.7842455 -3.1124835 -2.4429843 0.7988303 -1.6317549 5.16199 4.3689303 0.77700645 4.9408445 0.50664085 1.791895 2.2343628 -2.0103729 -0.44334945 2.992364 -2.186562 -7.7764316 3.3685784 -4.60913 9.149122 -5.9284906 2.7191772 6.871346 6.9783983 -1.3645018 3.176106 4.66475 -1.3176458 2.0555027 -5.963425 -5.355278 -4.942045 -1.7097392 -4.0735364 -2.9599915 -3.3920257 2.4088092 0.1824553 -1.8539674 1.0479293 1.9681181 -0.7246863 5.2235007 3.3280125 -1.581831 -0.4396026 2.165579 -2.863793 -3.6554856 -8.604416 12.034386 8.028599 8.269385 -0.106044725 -5.5751514 0.26694733 -0.06646217 1.183527 -1.1064641 -1.5095886 -3.6894062 11.177275 -4.0357385 -2.41113 -7.397385 0.47958457 -0.57892567 3.2462702 1.2769442 1.7629422 0.55581045 -3.6330767 -0.15043662 -1.3232738 -8.145937 -7.4293594 -3.0691879 4.884196 3.0830834 0.22220734 -6.666049 2.9400856 -0.050072446 -5.2499204 -2.1293056 -4.016335 -0.8738749 8.306009 -3.5860126 1.6800563 -1.531995 2.7445009 6.2357435 4.634516 0.53182214 -4.345614 -2.6015394 8.621465 -7.5001473 5.5599093 5.744197 -5.950049 2.045599 3.4432101 2.1535327 -8.34284 1.8766683 10.333701 5.5717845 -1.8740156 -3.3614411 2.9055326 8.090191 -3.5884356 -3.048596 -2.6669087 5.515317 11.31258 -6.3888125 -0.979726 0.6231253 -6.3932385 0.5521474 9.467764 -3.525703 -14.9047165 3.3160284 -4.861128 3.297808 5.7208357 0.6856259 0.8906307 -8.799335 -4.003606 0.6300606 -2.1776738 -3.3009431 11.922607 -4.1363525 11.440826 6.6488805 -3.3058262 -4.395359 1.6824832 2.867504 6.191662 -2.404742 2.5973806 -1.5890311 5.355873 1.3344542 -5.078067 2.3266096 5.365747 -1.7159413 -8.286122 -3.5354886 4.2227407 -2.6119447 -7.2139935 3.9940863 0.115563564 1.8016882 4.690136 -2.3176098 0.7408537 -0.28257522 -6.763226 -1.1547468 3.2176912 -2.8145595 -1.5369524 -1.97329 2.003917 -8.228741 1.9508215 3.4082394 0.025619563 -0.28343266 -1.5781056 -1.5666614 5.2136416 2.8928287 -3.202024 6.258796 0.588115 0.08025661 4.1509967 2.3824642 -1.0859594 6.4490585 -1.2813219 -3.7358575 2.7070618 -9.717785 -6.094328 -2.659268 -6.540763 -1.2698085 9.168063 -3.5457065 1.8018275 -5.260157 4.099255 10.738226 1.8044796 -3.01087 -3.807312 -0.052226983 -2.3966064 1.0553738 -0.67247313 -2.4749873 0.29827574 -6.3254013 -5.1149445 -0.99037325 1.867363 -2.2627015 4.9735713 -0.7847494 -3.42381 1.6957759 -0.33294493 5.767824 5.848952 -0.14501108 -4.1061416 -1.1090393 2.675507 -5.67207 1.2635667 -7.385179 -1.0110193 -5.3866076 -5.5634284 5.632989 -7.44384 -0.4246723 -2.6729522 1.0412979 0.50760734 5.985466 4.627252 -3.91067 0.13533628 10.638321 10.84007 -2.4178975 5.5580263 5.7328057 3.0464466 -1.3034672 -10.05547 -7.540026 -7.2839117 8.165751 6.2633557 -4.3462214 4.7728033 -0.014128983 7.4667354 1.05845 0.7972601 1.077899 8.239004 -3.2597537 3.0277674 -3.7763448 0.7717334 -2.074376 2.014004 5.6051383	4',6-dihydroxy-5,7-dimethoxyflavone is a dimethoxyflavone that is the 5,7-dimethyl ether derivative of scutellarein. It is a dihydroxyflavone and a dimethoxyflavone. It derives from a scutellarein.
127361	7.4056664 10.960222 -0.5425612 -5.361385 -7.7813897 -8.22768 -10.39034 -0.64429367 -0.9539729 9.764267 16.043398 -16.338097 -6.6687155 17.226498 1.8737034 1.2817324 14.225376 -5.152149 -18.712934 7.7832923 -11.247919 -16.956795 -11.09133 -1.9335821 -13.437031 7.828216 -0.11082859 22.485367 -1.6244881 -14.572539 6.5018697 0.46571112 -5.546617 10.666566 18.551586 1.0222644 -3.6482477 7.475217 -10.605617 2.0440948 -11.486701 2.6513739 15.581594 -5.6828713 -5.727307 -0.34210175 1.7762051 1.4825779 -3.8501623 9.303985 9.794156 -5.6221895 5.551723 0.2831593 3.438181 12.90907 4.065164 13.911602 -3.1984668 -3.5010371 8.682832 -15.631575 2.750327 21.349161 -5.508253 -5.2716165 7.027854 5.113261 0.4928398 -4.982252 -7.9659014 5.558308 -12.188893 -2.3833096 3.2575471 -5.47734 -0.5494077 15.276547 5.9152093 9.628862 -7.3340235 -3.5879185 -1.1746986 12.884873 5.604085 -13.075794 8.297803 -4.810257 21.284403 -3.761567 5.047191 -7.6207047 -7.1940174 3.9064956 0.5098551 13.014544 -3.3336341 6.965363 -8.959211 -0.9421958 5.3887644 -13.169778 -9.777553 -0.48980007 8.332971 3.7030435 -13.168237 -5.9988866 -7.12708 10.367365 -11.293485 2.0265226 1.1285385 -1.4073898 12.266715 -9.450649 -3.128131 -0.7646888 9.203067 14.192155 4.1486893 9.720661 -10.018853 -1.3760209 11.93864 -15.365702 15.430843 9.8213415 -6.657289 9.56601 4.541993 4.386018 -15.184156 4.1922016 12.887008 2.0710032 2.8209846 3.5088973 17.606668 6.964613 -10.497158 -1.2627443 1.5687826 8.970524 4.2684975 -13.084952 -8.864977 9.116858 -5.228588 -0.68808603 -7.956461 -2.1206617 -13.58831 6.9469733 10.430448 -1.4434167 7.6742215 8.804082 12.98073 -7.2449055 -7.1279964 3.0296607 -9.197715 -8.494996 -15.294691 2.3699594 16.255285 0.9292187 -4.2282043 -2.7497554 -0.7282356 12.135447 0.6806139 -1.628136 -8.262871 -3.4604952 1.861017 14.547024 -6.980096 -5.583121 -7.972841 5.6898594 -13.107971 1.8807056 9.888367 0.7653888 -4.0949693 0.6854491 6.854685 6.4461393 11.161266 10.232566 6.69991 -11.695846 7.700886 3.104863 8.976747 -0.21427329 2.3933172 2.9098358 5.20157 7.8585873 8.742621 10.874642 9.435056 6.38426 5.022978 -0.16736716 4.6069756 5.900406 5.877944 -5.080429 -9.346009 -6.6235256 1.6086085 5.3141303 -0.18266527 -4.2766833 3.4090536 2.440854 7.0180507 -7.2362566 -5.0380373 -0.5885812 -2.4926455 -12.0976515 -7.343247 3.5526195 -4.0605006 15.442036 -3.6561928 1.4881918 3.9083545 -2.5163653 7.2996807 -0.077112354 5.9790683 0.57765424 -5.178003 -15.67919 -8.61913 1.0392958 -4.041228 1.8419969 -2.6836557 -0.34287435 -4.835741 7.7743025 -6.3663487 -4.3626294 5.202253 3.4718094 -1.9735739 7.520193 0.38217807 11.431581 7.643964 -6.6727242 1.7968315 3.2915888 -6.9536595 3.245796 -8.296925 -1.5085962 -4.4729667 -4.442617 5.2238936 -2.4339778 11.953384 -5.4243355 1.9301484 -5.330065 -10.942888 9.747434 15.352845 3.2591927 -4.8638372 -1.9762754 -3.164161 -8.101142 -13.429346 -5.259107 1.4733641 3.3651173 6.6391745 -8.096175 -19.501514 1.4974427 16.692238 8.386561 7.605599 -2.295058 21.69673 -3.7320933 -8.66159 -21.840658 -3.1658483 -3.0164704 3.0810566 10.23001	35-aminobacteriohopane-30,31,32,33,34-pentol is a member of the class of hopanoids that is bacteriohopane-30,31,32,33,34-pentol carrying an additional amino substituent at position 35. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a pentol and a primary amino compound.
9543165	2.3665783 1.7650378 2.0526423 -3.5513182 -2.755366 -5.2658367 -1.3295403 2.0291066 -1.7563733 2.4034872 4.745344 -2.0391874 1.9597368 -1.939176 -0.6892474 -2.9391723 1.4378893 -0.058856264 -3.3582528 2.200531 -2.667381 -4.605228 -1.8705583 -5.168089 -2.1724534 1.86854 3.7783203 5.2081933 -1.8669308 -4.2313848 -3.0187826 -3.7398324 0.087691605 2.6721764 3.6743467 2.3698764 0.939469 3.6910331 1.0412283 5.2206335 -1.4669111 -0.58087915 0.5932515 -0.66735035 -1.9725399 1.9595414 -0.2289188 -1.1499896 -2.3328784 0.21232417 4.7560787 0.7183857 1.1328565 3.1154733 1.882781 0.31009203 0.16972683 -0.3015432 -0.38755947 -0.27696088 0.9297577 -0.43715426 -0.6182538 1.2317096 -1.3688012 1.3328404 1.9766482 0.9599724 3.2045069 -2.188108 3.460388 2.178158 -3.8749368 -1.4269137 -3.2472892 -1.6690216 -4.796971 0.5949448 1.0071604 2.5808578 -2.3486092 -4.1577907 -1.648128 1.6285224 1.9542416 -1.1398326 -4.1066265 2.006502 0.14183673 0.051273208 -0.6055763 1.6360006 0.58139163 2.4409845 -1.9552639 0.2005964 1.1281737 -2.0582054 -2.2551088 -0.33255708 2.288084 -1.6005147 -2.2823937 -2.2158985 -2.8304806 0.096311346 -1.023447 -2.9201293 1.1707681 2.0941348 -0.84773433 -0.82114774 -4.555646 -1.1723033 2.4727435 -0.031766936 0.21192576 1.7557348 1.3497933 2.6736896 4.172637 -2.5672317 0.48560253 -2.5040514 1.0107417 -3.896325 3.779427 3.777524 -0.9595269 1.3410043 1.956352 -2.3250508 -4.0155573 2.411093 2.29931 1.0513396 1.069593 -1.4227848 6.3884673 1.8435532 1.022583 -0.045096643 -0.49636 3.378696 3.3432279 -5.930827 -1.0207781 2.6226015 0.9181734 -0.15086761 -0.7560097 0.5710204 -2.4574087 -1.4943625 0.88744456 -0.024641447 1.8335383 1.3207928 3.5246208 -1.4171555 -5.55261 2.511498 1.0408407 -2.8775318 1.5987042 -3.7574494 2.4032648 3.7047272 -3.4030576 1.164935 -0.6024343 3.5699067 0.99830306 1.696468 -0.007837202 -0.21016616 3.1729076 2.7791858 0.2664656 -2.845405 3.8083224 -1.440682 -4.114992 0.66279024 0.7379455 -0.82772976 -4.026393 1.3940465 -0.5003993 2.195911 3.8966641 4.095309 1.5831251 0.2003709 -2.132704 1.9161702 4.5081897 0.66188926 0.7846074 -0.9378425 -3.9316552 -0.24166518 1.2832669 3.0167487 -1.311971 -2.019728 2.375322 0.079420894 2.1441348 0.85638416 -1.294035 0.0067131743 1.5368092 -1.857212 3.5681925 -1.2878716 -2.8237314 -4.079105 1.3015792 1.2277781 0.7810348 3.7509327 -4.115496 2.6992402 -3.7387395 1.4253769 0.060089838 1.689205 -2.0929706 0.4915029 0.5306315 2.0239768 -2.313242 -1.6969088 0.5751083 -1.2259903 2.5377614 -3.0074875 -2.4487853 -0.8495629 1.5994965 0.0073464485 -1.7513771 -1.3048041 1.7165492 -1.0295446 -0.53837174 2.077956 -1.783989 0.4532727 3.781358 1.8377935 -1.6282532 0.6303989 -0.90123224 -0.83637774 3.6812735 -1.6191146 0.28460333 -3.2737048 1.7923425 -3.4979293 0.0011958629 -1.4153428 -1.3332269 2.3616076 1.8615804 0.32012963 1.8751758 -2.3894172 -1.411836 0.503374 4.4135466 4.668488 -0.09869212 1.2799791 0.97914094 -0.3037456 -1.9877087 -0.6792468 -3.6914258 2.3781621 -0.96734166 -1.5188304 0.58648473 0.56505 1.8825903 -1.1144683 1.0486493 0.26338658 5.122175 0.8763208 0.4764486 -1.2322568 -0.67448777 -2.200791 0.12504363 -0.06602289 3.444363 2.5769122	Maleylacetate is a 4-oxohex-2-enedioate that is the conjugate base of maleylacetic acid. It is a conjugate base of a maleylacetic acid.
66644	-0.6923046 2.8277903 -0.56131184 -2.9470785 1.3157544 -4.271504 -2.2285023 2.42069 -2.5116987 1.1475034 3.3854904 -2.6614466 0.8794445 1.4796607 2.4996119 -1.0922099 1.3971936 0.19293779 -4.758667 3.0534954 -2.5345864 -2.0623903 0.21163528 -4.194601 0.859196 -0.8671733 1.2288128 2.8057463 -1.0873344 -2.6212895 -0.90854794 -1.2603289 1.1697754 2.0759873 0.07374648 3.077403 1.7923176 1.6298215 0.5109887 1.5882896 -2.148765 1.0456817 0.32638344 -1.1431164 -1.8645064 -0.44283235 3.268064 -1.2406375 -0.9338489 2.998425 3.8782809 0.9205895 1.0713059 1.8764561 -0.86339575 -0.6030934 -1.3532227 -1.7928443 -2.2992938 -0.05182652 -0.27636543 -0.5856518 0.9956734 0.5624014 -1.630388 1.618508 0.06345038 0.55402577 -1.5011778 1.8071802 0.78122115 1.2934351 -2.2085621 1.1109287 -1.8078022 -0.9673751 -2.9968562 1.8689774 2.8040156 3.8680193 -0.1043546 -2.3741922 -0.3686533 1.0287277 -0.21267724 -2.0343096 -0.32421356 -1.0423998 3.2967281 0.050457716 -0.5048562 -2.6306667 -0.5607123 2.1497228 0.38993436 0.2765069 0.66374016 -0.8692522 -3.9864268 -0.0942775 -0.20955682 -1.1078299 -3.0326006 -1.8084518 2.3631768 -0.098945975 -0.88632035 -2.048121 0.8720426 -0.006872721 -1.9483384 -2.406733 -2.321365 -0.2151029 2.62596 -2.267833 1.7265581 1.274085 -0.033596486 3.1773448 1.023428 -0.7875735 -2.4743562 -1.100951 3.6607516 -2.7001207 2.8408756 3.1593912 -0.59943926 0.3856187 2.8388073 0.41027838 -4.271722 1.9836627 2.6720672 1.559734 -1.9281178 -4.012715 1.9130841 2.6961834 -0.64143586 -1.004004 -0.28829655 2.3301399 5.563126 -4.086114 -0.6643083 1.2051762 -2.9932723 0.6990787 4.5585036 -2.3404431 -5.3353443 1.506263 -0.888729 0.022801936 2.2624786 -0.48181763 0.43176872 -3.979937 -2.0445218 -0.67399955 -1.5895494 -0.9629576 3.2504935 -2.077411 6.4684396 2.3206677 -2.2675426 -2.5413384 -0.89551824 -0.216927 3.7068028 -0.27121025 2.0146873 -1.3521419 3.0708163 1.0078408 -3.6868556 -0.94354904 4.4322033 -1.3872517 -3.6843202 0.24143785 1.96908 0.23672706 -3.5773268 0.89883447 -1.1885581 0.931607 3.81957 -0.46670085 0.25463387 -1.4148762 -3.906341 -0.38975266 2.2368793 -0.24920648 -0.22691672 -0.8344837 -0.6790915 -4.8908396 0.8464929 2.2880647 -0.748575 -0.48105413 1.1666323 -0.12783724 3.6291544 2.0459619 -0.5018788 3.2319503 0.53846824 0.35999835 2.9372983 0.36015332 -2.8836033 0.85609275 -0.08806515 -1.895465 1.0100733 -1.8828357 -3.1901293 -0.6008669 -3.7068343 0.6998477 2.8927078 -0.13313504 -0.27512702 -1.2056836 0.68876356 4.030067 -0.81948376 -0.41498 -1.0970541 0.65286005 -1.6940165 -0.083452135 0.06308344 -0.6804563 0.7235167 -1.255235 -1.5147719 -0.06471402 0.49310777 -1.7159542 1.207712 -0.21099098 -2.1641748 2.5024192 1.6939392 3.3312542 1.5157399 0.19259498 -2.9500182 -0.19776936 1.9543079 -3.0515747 1.1206214 -2.248887 -0.23206908 -2.3830159 -2.5370185 0.6468178 -2.4339454 -0.7158548 0.21799521 1.9083544 1.6077498 2.0456119 1.7309204 -0.59862125 1.4910764 4.946248 3.977023 -2.5606387 1.5660487 2.5478942 0.32782745 0.1296488 -3.7584107 -3.0426216 -1.9190677 2.7909768 2.506156 -1.5779805 2.8394866 -0.48609027 2.204833 -0.57135856 2.4894524 -0.24851492 2.4865615 -1.3832984 0.6456586 -2.6832986 1.3518466 -0.07501772 1.7371539 1.9865915	Salicylhydroxamic acid is a hydroxamic acid that is N-hydroxybenzamide carrying a phenolic hydroxy group at position 2. It has a role as an antibacterial drug, a trypanocidal drug, an EC 3.5.1.5 (urease) inhibitor and an EC 1.11.2.2 (myeloperoxidase) inhibitor. It is a member of phenols and a hydroxamic acid.
4745086	-0.028702527 2.682891 0.081153974 -5.556362 -0.049304593 -5.4411902 -2.2672374 3.9881148 -3.1371408 1.2246666 2.9980133 -2.6484773 0.32099667 0.16191992 1.1350728 -3.6681266 0.83711714 0.33960274 -5.0686703 3.984967 -4.698478 -4.001983 -2.693092 -5.8511353 0.8810126 0.7294431 2.0643818 2.7596834 -0.69894624 -4.035374 -1.1444455 -3.169775 1.3025452 2.0866413 0.088288695 3.6368895 2.3915 3.3583143 0.07370244 4.3849883 -3.8926435 -0.5862753 0.5491067 -1.1570485 -1.9201379 0.56949425 3.5027428 -1.9904515 -2.6690764 2.5685868 6.0465827 1.5845213 2.1142719 4.3920274 0.351571 -0.6440264 1.5009096 -2.2905097 -2.97982 -0.17635432 0.88654315 -0.5893943 0.585048 0.45557553 -1.577916 3.0482273 1.1448406 -0.3023178 -0.7401423 2.0767155 1.4145473 1.6286093 -4.09105 -0.37177366 -3.6233444 -1.1500714 -2.3785706 0.26345107 2.8600545 3.830032 -1.7778828 -3.5619905 -0.9187672 0.46636695 1.0333478 -2.150417 -0.06499974 1.0838263 2.4780004 0.9761088 -1.2801714 -1.2696851 -1.1309087 2.6850417 -0.6236322 1.2005253 1.4079206 -0.9284916 -3.882881 0.45133752 1.3253859 -1.1624899 -3.8210902 -2.9357579 0.12577587 -0.82588786 -0.71454763 -2.5048275 0.9076114 1.0887309 -1.7778314 -2.336815 -3.383625 0.6301367 3.0107634 -1.9913052 3.0582132 1.3834801 0.12244304 3.4232116 2.589928 -2.4071267 -2.810478 -0.74569696 2.9413762 -3.4537215 2.994669 3.595477 -0.11655193 0.33694655 5.312966 0.04230088 -5.3338213 3.4062436 3.9977365 2.2318616 -1.2549992 -4.29504 4.4859023 2.1013763 -0.5642519 -1.4540285 -0.7354363 3.2500489 6.330393 -6.2295413 0.27927327 2.3446512 -2.7054746 0.7905573 4.2797723 -2.392461 -5.6790843 0.67243344 -0.75030863 -0.63165486 4.6400676 -0.02412726 0.023333378 -3.1527348 -3.5484257 -0.13581184 -2.4346733 -2.3776286 3.3150272 -4.7360835 6.427773 2.5255265 -3.2536674 -1.0324727 -0.9091475 -0.4879636 4.433281 -0.42838553 2.1837606 -2.0015926 4.1459007 1.8677919 -4.143751 -2.569014 6.419944 -0.51565343 -3.025819 1.24121 2.0632744 0.28662872 -4.0034657 3.2349856 -0.4326662 1.6501715 4.250088 0.47798067 -0.34842983 -1.2550553 -5.474056 -1.5317235 2.1355872 1.0613441 -0.15354796 -1.3012052 -2.9484236 -5.9934053 1.284443 3.4767783 -1.6337552 -1.0527778 1.7291981 1.0705667 3.2656102 2.965811 -0.7318731 3.289114 1.0259387 1.4045503 4.0904684 -0.34370303 -4.948912 -0.06806797 0.14703667 -0.21160704 1.8081367 -0.31175 -4.749751 1.0673382 -4.926273 0.11307639 4.021459 0.2939218 -1.1453367 -1.4312886 0.024878867 4.448925 -2.1318145 -1.7415464 0.8305185 0.50595343 -0.20515132 -0.6089917 0.24785134 0.9887508 2.2945771 -1.2514222 -2.8392947 -0.4500536 1.9073367 -2.5945523 1.8924391 0.8936309 -3.7403007 1.954377 3.5884712 4.064853 1.9866294 0.15986925 -4.488893 -0.46374115 3.821777 -3.5208445 3.0440958 -3.5784369 0.008746728 -3.7199082 -0.11338344 0.02508673 -2.1882472 0.059518486 0.309994 2.1451826 2.7650192 0.5497014 1.3958929 0.39415616 3.789798 5.962234 5.535009 -3.5692348 1.161012 1.5824748 -1.8079981 0.08947408 -4.6404023 -2.566991 -3.3904884 1.9566321 3.6635296 -1.1744478 3.2317116 -0.08880028 2.5183434 -1.9628794 5.708112 -0.6812872 3.7147813 -2.1756365 0.2707766 -4.2734284 1.084137 1.101026 3.5856266 3.3744416	2-iodohippurate is a carboxylic acid anion resulting from the deprotonation of the carboxy group of 2-iodohippuric acid. It is a conjugate base of a 2-iodohippuric acid.
45479489	7.7660365 27.014534 -0.8124633 3.392959 4.7747917 -29.171001 10.304507 14.8306265 13.366952 8.518081 11.238071 -7.522274 -7.5276628 15.251294 3.0030975 -1.2210125 8.745246 -0.88624644 -30.61033 23.77205 -17.590778 -18.75769 -22.462435 -3.3645031 -18.865286 2.04208 -0.38464808 12.656582 -3.3375409 -2.9893064 -2.3778083 6.1628704 4.561715 9.905542 22.492102 3.13734 5.9414105 13.6818905 -3.7194557 -7.4014773 -14.102365 9.926194 -10.865362 -11.400046 -18.236713 2.7385101 7.012294 -1.7020059 -2.246678 5.139014 20.741892 -4.604475 11.617059 7.774825 22.232704 -5.2780023 -4.2969093 2.5698428 -17.593632 -13.983448 8.279851 -11.311385 12.632349 24.255966 -4.8092823 5.0981593 1.0950294 1.3971756 10.337401 0.666208 0.9583093 10.169137 -25.502842 12.547854 5.1339817 2.444619 -23.511223 12.960808 1.3948348 4.9565916 -3.2323344 -9.547853 -3.768717 -1.5687909 -5.703384 -1.4636686 19.381315 4.854812 15.818074 -6.7540607 -4.595049 -3.4777188 6.078405 -1.0581803 -9.858205 -0.5372368 23.97566 -7.844252 13.293374 -2.1419423 19.282713 11.2075 -18.800026 -6.691312 -0.42058337 -6.109493 2.2866478 -0.7617978 10.945487 15.501762 -17.667131 -4.20743 -2.7589905 3.5884633 15.750546 -4.1462092 -4.2721634 -2.7819858 11.640824 6.2566695 14.074515 4.959429 -34.718826 3.7462182 6.2604547 -16.421375 22.599644 15.103381 -7.878033 16.758007 7.7443843 8.56291 -17.703535 19.227472 30.405266 0.05163206 22.52903 -2.1919515 21.957966 16.279587 0.023674615 0.50711405 -2.8020067 9.599045 27.070375 -17.257841 -4.9536395 27.544174 -20.063448 7.293645 21.189245 4.9692717 -25.869453 -2.48481 -3.716482 13.140914 26.836176 21.772959 23.474188 -9.059817 -12.2015915 4.725979 -27.476782 1.6658757 4.854407 -10.859547 34.16507 3.4207196 -18.322973 -5.470971 15.909895 19.71079 14.508445 -6.141781 -4.653782 -4.8242893 25.166557 8.609479 10.067334 4.6059275 -9.867476 0.7006956 -9.340978 -2.3040798 11.46958 0.5930536 10.046093 -8.808439 1.9319584 -7.427586 8.886494 14.996394 12.758829 -5.1578918 -3.244274 11.363734 9.840273 -3.3882954 -14.616743 -1.9307473 -12.959157 -8.572943 18.504335 14.594823 14.040211 9.639379 -2.2632341 4.4930625 11.163485 21.948408 5.937797 -0.41276494 -8.17487 1.2842658 -3.9149575 4.6706085 -4.7136497 9.828836 19.541183 -2.2876627 -15.174792 -9.635791 -0.47227052 12.772038 -3.7987502 -17.211025 -9.492138 4.6193566 0.55691415 -2.1679604 0.84702796 11.29125 -3.983664 4.5917873 -7.8251886 -4.158572 15.978829 -9.803658 -10.746298 -7.3435607 0.93177503 4.3335223 0.67567235 -4.1767526 17.206589 -4.93996 -9.669407 -8.587761 6.0946736 -6.571448 4.575897 0.78485364 -0.23534742 4.324447 3.6480253 10.328531 -5.3848395 -21.282387 -4.213904 8.901245 -8.264256 -5.1830554 0.6070031 -3.1809745 11.021571 -7.557634 8.806296 -3.5662367 1.7901947 -8.732012 0.14970526 10.723992 9.772175 -21.959438 20.459171 15.3399315 -7.650305 -25.23301 0.758541 5.738199 14.528982 -12.82076 -12.644302 -0.8525513 6.320774 -19.169184 5.3163805 -8.755987 3.250685 -6.707768 1.9261059 -17.217052 10.28728 -6.637599 1.052936 -10.969715 -12.80743 6.7773747 11.911669 9.255761	1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 5. It derives from a myo-inositol. It is a conjugate acid of a 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(13-).
6560290	4.093551 2.7440479 -0.25311452 -1.6282343 -2.3909554 -3.1069543 -2.1346328 -0.29900253 0.40909734 2.573197 2.2209556 -1.6997626 -0.5715325 2.2912898 -0.30772978 0.743531 2.4062388 -0.41185156 -0.9807716 3.069974 -2.247331 -1.6361189 -3.2635815 -2.8636758 -2.0010886 0.7073302 0.12482062 4.5540304 -1.3377095 -1.3716697 -0.3715983 -0.58896184 -0.70568186 3.0404253 4.043406 -0.818298 -1.3275176 1.9610667 -0.1677871 0.5404142 -2.8760285 0.9487665 2.2941496 0.88511294 -0.04448393 -1.332129 1.4549537 -1.7956474 -0.5039183 1.0306077 2.6187181 -2.6500366 2.4275582 0.47734135 2.6824927 0.968432 -0.17625937 1.9212246 -1.4824154 0.033595443 2.052804 -1.7390155 -1.9663608 4.667222 -0.59533525 -0.0029560775 -0.10025883 0.5236103 -0.07584508 -0.67571664 -0.38659394 1.6932447 -2.623268 -0.8402535 0.24225117 -3.0566587 -4.433096 2.4604661 1.9553146 0.7127738 -1.2125316 -1.8655717 -1.4879814 2.3774168 0.433569 -2.133352 0.80147785 -0.13617103 4.9256573 -1.6009684 -0.18032336 0.076394364 -2.0133038 2.15029 -2.9590476 1.2455801 1.4042964 -0.41296637 0.2777421 -0.99483764 2.2658627 -3.6568203 -3.52553 0.4200973 0.4986695 1.527022 -3.1406503 -3.6777186 -1.2031823 3.277379 -2.6592076 1.4884869 1.4355042 -0.2936189 2.991136 -2.2327662 -0.9444702 0.45970854 2.7709067 1.256609 1.9998384 -0.25136253 -1.031098 -1.2363973 2.6795597 -4.5730567 5.148617 1.6047114 -1.3381722 2.77906 0.44763175 -0.04132355 -3.9940348 2.4862218 3.2590003 1.4599143 3.6129339 1.4892726 2.8588114 2.636066 -2.0937545 0.2469154 0.0796662 0.5974785 2.2400048 -1.5293635 -1.6683733 3.8498163 -1.3321984 1.1118304 -0.66570586 -0.17264986 -1.9085383 -1.3960795 1.5048946 -0.8334041 2.1599755 1.5294818 2.7201078 -0.9886805 -4.867594 0.78892624 -3.165323 -1.2233349 -2.7009444 -2.1106281 4.993926 2.4017513 -3.3828204 0.057214975 1.2784467 1.9849583 1.1338549 2.3487415 -0.8640035 0.055727303 0.85654557 5.0772586 -0.20609589 1.2424879 -0.8547721 2.736691 -3.1435885 -0.9910728 0.12744331 -1.2781478 -1.0081519 -0.25201726 0.21391502 1.8852056 3.6808298 3.3285096 1.9841486 -0.1493698 -1.6205485 0.37736446 2.0796378 0.4827193 0.42624143 1.7644036 0.7980194 -0.92200196 2.6165817 4.199816 1.1092606 1.013835 1.1232865 0.8209013 0.42313635 4.0007696 -0.8577173 -1.3401948 -1.6172329 -0.6062039 0.47710297 1.8824174 -0.5654294 -2.7224755 -0.13574424 0.09670879 1.7025355 -2.2618845 -1.0807507 0.6468983 -1.4834511 -4.2767167 -0.21709679 -0.9007081 -0.17275016 0.87718606 2.1184013 1.5749694 1.516749 -0.3959064 1.4990124 2.4865882 1.7611928 0.2797736 -1.3297766 -0.91317296 -0.61378914 -2.2835264 -1.9927614 0.4544037 -1.6644181 -0.6714215 1.9763533 2.2287178 -0.69113487 -2.2574792 1.3533614 2.2081919 -0.9226337 -0.53801453 0.78082585 2.718742 2.695653 -3.7394361 0.28534105 -0.49971458 -1.6385831 0.45831013 -0.8457254 -0.7380993 -2.3763294 -0.6859694 -0.5799392 -0.40330657 2.9952075 0.8549317 -0.4333693 -0.8410967 2.6763582 4.048114 2.9168594 -1.5293939 0.21717285 -2.1554809 -2.451521 -1.8792025 -3.2438161 -1.6806209 -2.0108063 -0.818745 0.34389096 -2.9042506 -0.6477827 -1.8332198 1.7628285 0.042182162 2.807016 -1.0717232 4.500482 0.14207286 -0.031007826 -5.622625 -0.55984545 -1.1387032 1.9007001 2.0685365	Cis-4-hydroxy-D-proline betaine is an amino-acid betaine that is trans-4-hydroxy-D-proline zwitterion in which both of the hydrogens attached to the nitrogen have been replaced by methyl groups. It has a role as a plant metabolite. It is an amino-acid betaine, a secondary alcohol and a pyrrolidine alkaloid.
44233478	2.956959 3.1211357 -1.3624048 -2.1794293 -3.9178698 -5.2198663 -2.698546 1.4736626 3.1946335 6.0578785 3.8391263 -3.8171039 -2.4967082 5.495781 2.3628154 -2.5243971 9.349029 -1.1726387 -10.614533 2.7763484 -2.164029 -11.554998 -5.4964786 0.7795264 -4.0631933 2.6593838 1.0433401 7.8521523 -0.78710824 -6.453718 -0.16093655 -2.5760489 0.15520519 6.520141 7.1786113 1.0361441 -1.7005123 6.788629 -1.9438409 -0.5340142 -3.645292 3.259231 7.011501 -4.944509 -3.996892 -2.1406019 -0.429327 0.7730864 -2.4621851 5.268518 4.7527585 -3.9850392 6.22546 2.5460043 2.1144383 5.6401443 -1.7182502 3.516928 -1.7383504 -1.297111 8.794896 -5.4910574 -1.7599524 9.010118 -3.9622068 -3.9913037 4.1366944 5.238141 1.4905143 -2.9154656 -3.7841213 1.725401 -6.646693 1.1501926 3.8318276 -2.2693272 -1.0871199 5.352099 2.818025 5.410731 -2.164684 -2.7574563 -0.56936115 6.232888 1.5673306 -4.1614375 2.8636775 -1.6924689 5.895398 -2.3730755 2.7253664 1.3381945 -0.62337244 0.028721571 -1.2153007 3.3459468 1.5979718 1.2589302 -4.6981196 -4.137337 0.6306119 -5.518839 -6.299377 -1.6959916 5.6215916 4.4285483 -1.4318601 -5.961779 -2.5778 5.8525524 -5.2071514 2.1324866 0.9605144 -1.1584041 6.850901 -2.6687222 0.5755842 -0.52512276 3.9099905 6.393964 2.735096 0.52680165 -4.5642686 -1.4774736 6.550362 -9.419642 6.9213686 2.8314655 -3.8199618 6.8430934 2.4839404 1.1361392 -6.44058 3.6916654 9.697021 1.8363262 3.236535 2.6189625 7.6958265 6.8092794 -2.2456033 -1.7599554 -0.13388523 3.1241677 4.3015957 -5.489745 -6.4193997 4.491031 -4.848009 -0.83550465 0.064612865 -1.201921 -7.97169 1.0854934 0.97751313 -0.32637134 6.4224596 5.230367 6.459921 -3.7559972 -6.968163 0.5662521 -3.2405136 -3.2265668 -2.6487346 -1.0696557 10.737297 4.5869136 -9.6737585 -2.3478348 1.7326878 5.0513024 2.1706638 -0.3597389 -1.4930723 -2.2585635 3.6857371 5.4005747 -2.048699 1.1812261 -1.3492767 1.5523331 -6.99572 -0.113527246 4.151077 1.2931803 -7.013352 3.021274 2.5439646 2.0786293 6.8073916 3.614296 0.12237528 -2.4277382 2.8371553 1.3765826 7.690524 1.7619998 2.571422 1.7964845 -1.2678626 -0.6405975 2.1290717 7.481382 0.77640665 0.87413186 4.9169116 -1.4530561 3.1314878 3.8729634 0.21409294 2.4267633 -2.5796218 -7.5331483 3.5152366 -0.5819509 -2.230483 -0.9007205 2.029376 -0.20193177 2.412649 -4.280921 -3.6345203 3.0690796 -4.4210277 -3.8029528 -1.0028089 2.138536 1.9127953 2.9704065 2.4494119 2.6344452 1.5449545 -2.751313 -0.26885816 1.7518225 5.66703 0.21681969 -3.799906 -7.7907896 -1.0888851 0.94631904 -5.805548 2.2105 -2.472458 -4.310031 0.10888572 1.6534636 -4.529959 -4.9743295 4.4435115 1.3157742 -3.9885275 1.1678486 1.2594835 4.6061473 5.0187035 -2.5273788 -0.4552853 -1.6833004 -4.5275917 -2.2726727 -2.0028698 2.0336928 -2.2585437 -3.5100515 2.0020864 -3.141174 2.9065332 -2.6792395 0.7798394 0.11286537 -0.6097726 5.5338707 7.3498073 1.9577273 -0.5936416 2.5593715 -2.3946028 -2.1753702 -6.3219123 -2.0909493 -0.109916165 2.6712992 2.1992052 -3.9672785 -7.807846 0.86973053 7.7971487 1.9957159 4.72975 -2.870472 12.211207 1.283804 -2.535511 -9.683228 4.9515886 -2.0643916 3.4301405 6.0740542	14-hydroxyplatensic acid is a polycyclic cage that is the 14-hydroxy derivative of platensic acid. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a monocarboxylic acid, a secondary alcohol and a polycyclic cage. It derives from a platensic acid.
6432172	0.12040464 0.18983221 -0.22945721 0.41454074 -0.44048697 0.30959463 -0.2666862 -0.39943355 -0.39806336 0.447941 0.31037575 -0.0076459087 0.71521866 -0.09177842 0.15398218 -0.34831017 -0.035286807 0.07926832 -0.5690249 0.36310813 -0.043581203 0.39685142 -0.5879857 -0.14058961 -0.52101827 0.24036032 -0.4956127 0.4783497 -0.18777187 -0.70381594 -0.4235121 -0.19676214 0.01046744 0.5885714 0.5627943 -0.41387478 -0.09073968 0.33871627 0.4603964 -0.09680511 -0.2910914 -0.47178078 0.46082574 0.10027774 -0.50897884 -0.253192 0.28267154 -0.31537116 -0.75245893 -0.3549088 0.5961398 -0.24680242 0.2503018 0.18480076 0.07662679 0.2233702 -0.08031041 -0.014305949 -0.013761796 -0.2354317 -0.15369736 -0.31050023 -0.1422157 0.9593815 -0.009439036 0.32956353 -0.007627329 -0.24180794 0.19732201 -0.15950844 -0.058430456 0.66284 -0.21626592 -0.12245545 -0.19785488 0.25584006 -0.21609187 0.29243064 -0.10127514 0.537094 0.028236903 0.30650073 0.039499745 1.0760522 -0.3846207 -0.37140718 0.34317234 -0.25118196 0.65624475 -0.09236543 0.04543229 -0.38344404 -0.025542162 -0.17988938 -0.41620037 0.24686036 0.20945746 -0.45456862 -0.071039885 0.3182978 0.52195585 0.18256688 -0.052293956 -0.007642908 -0.138762 0.12270106 0.3452397 -0.07118512 -0.34268963 0.7507733 -0.027816258 0.17346618 -0.1485769 -0.35948187 0.013260186 0.5043383 -0.27978873 -0.116226465 0.25729823 0.21824484 -0.24704699 -0.18575488 -0.2254284 0.25967914 -0.11885381 -0.49142045 0.27449575 0.4218796 0.3615641 0.26286316 0.22209537 -0.69933105 -0.027891621 -0.23285519 0.033159465 -0.3902786 0.28517127 -0.014191255 0.18904084 -0.30168992 0.048195586 0.703395 0.7864142 0.042982273 0.20066454 -0.06624429 -0.58250356 0.51285833 -0.08672003 -0.028089419 -0.19514397 -0.21361285 0.19648047 0.1378504 0.046099722 0.12878202 -0.22243729 0.55903 -0.22406791 0.22041017 0.32810706 0.24067676 0.011625215 0.2681884 -0.20550509 -0.45998165 0.29133216 0.27207223 0.067726746 0.21620491 -0.37706506 -0.036292613 -0.123443455 -0.09895061 0.2686499 -0.22200878 0.39518192 -0.3762297 -0.23157367 -0.2627271 -0.13341834 0.29753816 0.07273245 -0.36104012 0.15980294 0.44051105 -0.64179504 0.1434827 0.22506632 0.26597655 0.80999804 0.6018517 -0.18820249 -0.30311802 0.2604562 0.10667954 0.55364496 0.15618846 0.71474856 -0.10244313 0.22650379 0.073733985 0.3514892 -0.033350423 0.3433404 -0.17818151 -0.03956508 -0.28733298 -0.015812747 0.10914019 -0.16979942 0.46719527 0.40050432 -0.27647322 0.77958137 0.22438167 -0.26452067 0.5290346 0.40636373 0.7333158 0.53142565 -0.586714 0.31080616 -0.17321393 -0.79798114 -0.020028457 -0.31398898 -0.4916239 -0.012826912 0.5360112 0.2300754 0.61722565 0.206576 0.042064138 0.50491357 0.17226183 -0.10205962 0.42894188 -0.22297329 -0.18042096 0.29421502 -0.4946205 -0.11422461 0.07378375 -0.67302966 -0.2536383 0.2706452 -0.16541763 -0.63947904 -0.18831281 0.09708075 -0.07878688 0.6689054 0.5414587 0.3125772 0.26359236 0.075938836 -0.27687028 -0.18201174 -0.28776687 0.029914 0.2661211 -0.28796825 -0.40970695 0.20938304 -0.4949562 0.25462088 -0.28812265 0.55790204 -0.19512098 -0.624633 -0.0266978 -0.012873754 0.55485207 0.55476665 -0.26210672 0.114080414 0.78169644 -0.076451436 -0.522329 0.004299693 -0.52196 -0.58113945 0.22219221 0.48384327 0.015265673 -0.58726424 0.21133208 -0.04910768 0.26476276 0.559063 0.2598238 0.39481705 -0.17835444 0.46947658 -0.002838418 0.057871807 0.29283065 0.33885622 -0.13082951	Carbon monoxide(1+) is conjugate acid of carbon monoxide arising from protonation of the carbon; major species at pH 7.3. It is a conjugate acid of a carbon monoxide.
85985599	0.50325483 1.550712 -0.3068501 -9.892866 -0.90113586 -6.0282073 0.084134966 4.6718726 -4.3236384 2.7887807 1.352269 -12.127749 0.11038646 1.7146575 -1.8009665 -4.18707 -2.5755322 -1.1771904 -7.6644187 2.345847 -8.274989 -4.609561 -3.6488564 -9.777587 -4.514289 3.017868 1.9712511 10.677715 -5.2453647 -5.737461 0.5242978 -3.5940619 -3.487671 6.089623 8.095073 6.045384 -4.297079 6.0983715 -3.9820037 5.6707997 0.06376889 -5.1558576 -1.5355794 -3.1244755 -10.009557 -0.43043134 -0.98485184 4.3790684 0.34544212 8.361618 3.8384018 1.0996099 2.5120437 4.198137 3.4567392 -4.140843 2.9376197 0.32966322 0.97136647 -3.55097 -2.1382322 -10.440163 6.03887 11.54848 -0.16761154 3.4723763 3.739284 0.42135376 1.6534225 -1.0868016 -0.3941109 2.4731455 -7.038821 2.492582 -3.5927246 -0.7732565 -3.3348172 7.0652833 1.9898715 4.5395436 -7.119906 1.1659515 -0.6585749 5.9073725 3.1623545 -4.0735073 4.8639913 2.290333 13.14427 -1.9749398 -0.43636063 2.0865178 1.7167932 -0.90837216 0.48594558 4.305592 -1.8939205 1.8731973 -0.6886703 4.5484176 2.6958802 3.9040802 -4.285367 -3.2844315 -4.9964123 2.497545 -4.0482125 3.4654825 -0.5594544 6.978836 -5.133907 -1.3055032 -8.131578 -0.6193528 0.08558658 -2.193596 -0.10814607 4.852534 3.9068248 9.07604 7.1143203 4.5571284 -5.664811 1.5807992 -0.6774682 -8.831468 8.162133 11.186914 -2.762489 0.48298502 10.963196 -3.548457 -6.766335 3.508066 3.828687 -2.3307638 -0.8440774 3.221075 14.978981 -2.7979708 -7.0009346 0.6452265 -0.3377339 5.0616136 7.119067 -14.047249 -3.169671 5.71007 -5.773624 1.8585432 -0.4664632 -2.4984293 -9.76021 6.0341372 0.94323164 -1.5584091 5.2164845 8.084902 9.419001 0.17460722 -6.849213 1.6852617 -3.007791 -8.241588 0.80250853 -1.1698422 7.2297354 5.742834 -3.9415374 2.8528588 1.4691017 9.004702 -1.8316426 1.9196637 -3.9486668 -4.39415 10.863308 7.774267 -11.39842 -14.175612 3.324584 -0.23769815 -3.702294 2.846081 6.8461003 4.659899 -1.8652508 3.300037 4.5988517 8.889024 4.1943903 11.685237 -3.2630365 -4.056552 -0.27773347 -0.014970958 1.2990328 4.125713 3.6354795 1.2339519 -3.9588745 1.0820444 4.0910864 6.5957174 0.1827227 -5.0873284 1.8980582 -0.7355334 3.656558 2.1390579 -0.58205795 -1.710211 -1.7059193 -4.8276076 -1.9166603 -0.006233573 -3.4470606 0.36152503 7.269356 -2.1138926 -3.1195576 2.8914356 -4.772949 4.386455 -14.043537 0.9594005 -5.3172536 3.9978712 -4.7317967 6.759542 2.0555341 1.3901945 -4.600899 -4.564044 5.562221 -0.8943615 7.502084 -0.23148209 -2.7593977 -1.3627017 -3.106173 1.5479306 3.0913587 -2.459592 4.6248684 2.208496 -2.071209 -3.0297284 -4.869732 1.3355695 5.2063975 0.5604456 0.65917456 3.135771 -0.62021697 -3.0994396 4.474983 -3.5521913 -2.6132185 1.4865543 0.74123853 -3.543607 -0.819937 -0.33408576 5.5385866 3.9840407 3.7247767 -1.4231446 5.253479 -3.0471373 -1.8656294 -4.2888603 0.5161434 1.3167133 6.9893136 4.233935 -0.10059948 0.1331375 2.5556881 -3.296166 -7.1005692 1.65976 -1.0289528 1.1983243 7.4296303 0.3722641 -2.844298 -0.71991986 5.3787823 2.6322339 7.722749 2.6682374 6.130336 -5.665397 -2.5109231 -11.607179 1.1865792 0.5754115 3.2664185 4.4410906	Omega-hydroxyphytanic acid is a hydroxy fatty acid obtained by hydroxylation of one of the two terminal methyl groups of phytanic acid. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid, a methyl-branched fatty acid and a hydroxy fatty acid. It derives from a phytanic acid. It is a conjugate acid of an omega-hydroxyphytanate. It derives from a hydride of a phytane.
5748606	-3.3507953 2.8313508 1.6873224 0.78043455 1.9802603 -13.804543 -0.54444414 -1.0261246 3.8724456 5.8784103 1.3053664 -7.0509405 -3.655257 5.9244523 5.985059 -2.7324092 2.5225947 -5.753924 -17.556273 8.530201 -6.319389 -7.671021 -6.6891637 -7.6658306 -4.5211916 3.1891308 0.6401644 7.05888 -5.162574 -6.265806 -3.1217074 -1.362339 0.897606 9.624171 9.481074 2.4883163 -7.6031766 9.275329 1.2870399 2.0131605 -4.8073835 -0.21934839 1.1338044 6.8706064 -6.117125 -1.4268712 3.0545335 1.6345075 -2.0479984 12.8875475 4.900162 0.12882268 8.78993 3.591255 9.2155075 0.4969751 -4.5801287 5.331784 -1.4384662 -3.1485255 1.8666842 -8.502683 1.0506297 6.9502363 -5.820972 -0.22322898 0.36112124 2.1963022 -2.099012 -2.2855036 2.6237094 2.1214814 -5.267453 1.6110011 -1.4673963 -5.2233634 -11.358816 6.2542415 0.2378915 3.1849012 -3.932289 -3.7916641 -2.7502968 5.372725 1.227568 -1.4646045 1.5725217 2.9771857 5.1521573 -1.5114976 -0.8197124 1.5541533 -0.61868554 4.182409 0.9363096 -3.5553303 6.1723766 -1.0114415 0.7084872 0.8368465 0.8218597 3.753172 -7.6824803 1.9075204 4.177342 1.8385606 -0.5212434 1.6730555 2.2795534 5.2972794 -8.299578 3.352245 -0.6908408 -2.8557236 4.0119824 -4.7181954 -0.60518026 3.4269161 5.2275343 8.486105 6.823901 2.8977304 -6.713108 -5.0433726 5.646358 -10.217216 11.9141035 3.7378428 -5.5472393 6.6085453 3.229016 0.5258854 -4.58502 10.898841 8.263295 -0.3199398 3.2166145 -2.0939794 9.236664 7.1011186 -7.528936 0.8103152 2.8583772 3.650985 17.894484 -3.1880984 -6.2838426 9.77625 -8.5426655 2.040753 5.4598308 -1.0329295 -3.6802287 1.477034 -0.36829585 3.4715793 7.2661567 5.751871 13.086691 -2.96334 -12.645556 1.7551242 -6.500753 -0.4997276 3.963963 -1.8757224 15.518057 6.469107 -6.277169 0.12437804 4.9741 7.4362936 4.1474857 -0.17693439 -1.8084676 1.6459179 12.253236 9.687594 -3.750271 -4.94053 -3.276861 3.6258116 -4.171387 -0.2783587 3.2289228 1.3595368 -0.57792515 -5.6807528 4.3262877 1.6436158 7.008783 6.022902 2.209124 2.7288072 -1.9904824 3.468905 1.3675038 2.2107399 3.0198853 -1.3293711 -2.7092454 -6.020668 6.048321 8.423502 2.08256 -0.73800033 -1.2729912 -0.4139504 2.7392988 4.358168 -2.3249798 0.17694919 -2.7320445 -2.0969737 0.3114776 6.7582865 -3.7457135 0.5068141 2.8857825 -5.3510885 -3.9935105 -0.33094928 -1.7500623 5.956324 -8.309463 -5.2565336 -4.183878 2.5984914 2.0876515 3.8868258 2.8223283 4.253888 0.0048550963 0.99197483 -2.3872957 0.7019804 8.176481 -0.2102796 -8.703587 -3.0852385 0.17494582 -3.2927446 1.9456873 -2.05518 2.4793818 1.3755001 5.845193 -8.05652 -3.2877629 0.50701463 2.542235 3.5781856 -2.3133376 2.7730203 2.0921392 3.4101472 3.1869862 -11.14418 -5.143839 0.4415634 -0.6281973 -5.438064 -1.8896879 -3.2096488 0.29582337 -3.543626 6.0873747 3.5823054 7.854377 1.9450161 -1.3399646 -3.0408216 2.3803036 8.403048 10.804046 5.6239667 0.54796845 -4.265203 5.0537066 -2.5205374 -3.9194384 -3.5849185 -2.3244681 2.0551503 10.640303 -5.226096 0.8794795 -1.5198661 10.492864 5.289259 9.11798 -3.3221855 10.979412 -1.7906474 2.0910058 -7.5225506 -0.2927285 0.059381545 8.717288 1.7570477	Glucoiberverin is an thia-alkylglucosinolic acid that is propylglucosinolic acid in which a hydrogen attached to the terminal carbon of the propyl group has been replaced by a methylsulfanediyl group. It is a thia-alkylglucosinolic acid and an organic sulfide. It derives from a propylglucosinolic acid. It is a conjugate acid of a glucoiberverin(1-).
24762165	0.2516967 7.829772 2.2250314 -3.8203154 2.6759086 -14.560418 -6.0464845 6.7503133 4.9116735 6.2461376 6.257282 -13.25728 -3.743751 7.8152447 2.4388893 -3.273304 -1.2708838 -2.222912 -16.368643 4.8515162 -10.452168 -6.8890247 -14.178679 -5.994858 -6.055293 3.57717 -1.755199 5.575752 1.1220995 -9.022705 2.5206726 -1.6330357 2.2150254 4.4989147 12.035653 -0.61471695 -0.4912264 7.748743 4.4940267 -0.11098995 -7.236117 -3.017541 -2.4092536 -0.04925242 -7.3694124 1.0015374 1.608544 2.4545755 -1.6184033 7.963247 9.160752 -2.881495 5.070306 4.639685 7.272025 -3.0528357 1.0511305 -2.1221921 -4.453918 -3.8277605 -0.10485415 -4.6612687 4.153267 3.2493863 -5.8412523 1.4547169 1.4548514 1.5341097 -0.201044 0.8238416 0.53509927 1.3767214 -7.887023 0.018253915 -3.7946663 0.89049256 -7.438573 5.6161118 1.2553357 5.2836843 -4.28301 -5.467847 0.4117135 6.706234 0.409655 -1.6304057 7.9177194 4.2178135 3.8014011 -3.8591027 -1.9580039 -2.1328382 0.967238 -1.536122 -4.40391 -0.36444274 2.8201594 -0.7008743 -2.348601 -1.8819753 2.5976207 1.4125941 -8.742499 0.07026888 3.1656141 -1.3697078 4.4380646 0.032021128 0.8421136 7.0642095 -5.5065866 -0.39902252 -3.015243 -2.9156256 11.024482 -3.6066284 1.9621652 1.9311851 11.958754 7.060606 10.389161 -1.8223388 -13.537719 -0.8825489 5.605192 -9.186144 16.306 7.7700615 -2.6479378 5.2356167 4.968062 1.8057061 -8.797171 8.654013 14.022522 1.872664 3.1574986 -2.3371222 13.553639 6.6630707 0.16974995 -2.1605496 7.1435075 8.625642 12.738585 -6.161201 -3.1940348 12.613439 -11.411067 1.4380999 6.9581885 1.0573704 -14.437518 -0.605388 -1.0252903 1.4928697 12.000151 7.477432 9.891653 -3.403528 -5.991853 0.025256395 -9.012327 -6.7507267 2.8385081 -10.166622 18.246082 5.1582522 -4.01574 0.8846743 1.462698 0.025347263 7.369739 -5.6824827 3.6073356 -2.0621493 6.514063 0.54565567 0.89669365 -2.9672337 1.0169241 0.3252222 -1.292559 -4.29801 8.707558 -3.0182855 -3.0911283 -2.6575773 1.5851983 -1.4736013 13.367433 4.340321 -2.1354368 -1.5290613 -6.467906 3.2403455 -3.7240167 -2.691106 1.8496782 -1.6983886 -0.04577276 -2.4037964 5.1833363 8.152318 2.3724716 0.5464873 2.7557073 -5.382223 6.3282056 6.281723 0.965098 3.1186757 -0.66758096 6.1462626 0.16513225 7.633109 0.44581217 4.1965604 1.9172475 -3.5940957 0.3907226 -10.536838 -4.808413 2.2717786 -9.185194 -5.786107 -3.1100457 -5.38775 0.349311 -1.0415541 -2.3209944 5.8921413 -2.2195773 -1.4667385 2.0835075 1.4459702 8.788434 -0.59387136 -0.8446445 -1.5550181 2.3535285 -5.4942603 -4.874579 -1.143149 4.4810476 -1.4916606 0.22960228 -2.7352226 -4.5780663 -1.7669698 6.912236 5.568054 3.1665123 3.63841 1.106269 6.24255 0.8915561 -14.421778 -2.5386102 -2.6738925 -2.8864577 -3.9393044 0.9062616 2.8058743 1.1126266 -0.29398495 3.2449458 3.0024824 4.462507 0.65409565 -1.0853753 4.0448494 5.519065 1.9268894 14.266406 0.7236422 4.7961974 -2.971905 -2.3760188 0.51373845 0.7229346 -4.528378 -2.251726 -1.4384326 6.450394 -6.1738253 -2.6413035 -4.4755282 3.6509714 -3.2764125 8.361208 1.0947206 7.9577603 -5.955479 0.43290237 -8.691689 -1.8147452 1.233156 2.4058325 1.6203617	S-adenosyl-L-methionine zwitterion is a zwitterionic tautomer of S-adenosyl-L-methionine arising from shift of the proton from the carboxy group to the amino group. It has a role as a cofactor. It is a sulfonium compound and an organic cation. It is a tautomer of a S-adenosyl-L-methionine.
5280408	-1.1923426 1.4983298 -0.37968647 -2.2508764 -2.535026 -5.0581455 0.39065874 1.5442588 -1.1643488 2.4947932 1.4800307 -2.44435 1.4586283 -2.5887682 0.17067301 -1.8623407 2.1124372 -1.1985434 -4.8467245 2.6398082 -0.6632538 -4.733357 -1.1920041 -5.3707094 -1.478759 0.12935391 3.1407146 3.855608 -1.9140918 -4.5504704 -1.6027842 -1.7659417 1.3962548 3.550499 2.117162 4.3538346 -0.4539189 3.8182402 2.3877351 4.9161377 -1.4338998 2.260481 -0.43739715 -0.594522 -3.1993787 1.0427105 -0.03290473 0.6447135 -1.7380184 2.7660565 3.7373738 0.69132406 1.4450805 3.6084332 2.8401802 0.63816625 0.08954561 0.5954201 0.6320086 -1.7369851 1.2438198 -2.329614 1.5024525 2.6568031 -4.171553 2.693422 2.5431101 1.2581537 1.609778 -0.106037535 3.469177 3.639998 -5.4628863 -0.26669186 -2.3061144 -1.8751942 -5.1735296 0.22912255 1.3817768 2.3377433 -3.5990217 -3.4531803 -1.578107 3.2090979 3.4549472 -2.9844322 -2.6114767 1.2847903 1.7035594 -0.0527867 -1.1294208 0.9437672 1.5909755 4.428303 -1.0558444 -0.06338023 1.8412114 -2.8213122 -2.1723819 -1.0769591 3.0541317 -1.2815155 -3.333972 -3.0957587 -1.3672196 -0.89005077 -3.1001678 -0.4999339 0.17910622 3.4929376 -0.6371838 -0.6391684 -4.7573686 -1.3197947 0.38174617 -1.4062468 1.256716 4.0797076 0.3489066 3.7420275 0.8957947 -0.48079777 0.04200369 -1.9451132 0.98211443 -3.24136 5.524722 4.160275 -2.3360286 2.31982 2.5064275 0.68759376 -5.456405 4.2137556 3.8473885 0.18143688 -1.1301372 -0.17737663 9.465893 2.6601853 -1.0563583 -0.72182184 -1.1946757 4.0181723 5.0449066 -7.7283425 -2.4842684 3.2379758 -1.7422462 0.94389844 -0.38889596 -0.71940297 -4.1685953 1.5564187 1.4535542 0.48973212 4.6329436 2.60911 5.4269657 -2.0868402 -7.2516046 0.9924006 -0.5894271 -2.2394888 0.8371532 -2.9920197 5.8894215 4.400178 -4.208709 0.6305467 0.035615817 2.8727932 3.0166202 1.4145634 -0.33039212 -0.53271663 6.6344624 5.2934723 -2.2710938 -3.3629358 2.5947614 -2.724031 -4.671691 1.5327528 1.907667 0.88837874 -4.5568995 0.21802136 0.58315134 0.9468366 4.5478477 3.0114374 2.951557 -1.3329431 -0.75324816 1.6491807 4.885134 1.0632432 1.9922545 -0.7561917 -4.386034 -0.24799694 0.6356799 3.6474133 -2.2121418 -1.9642552 2.9960928 0.1620869 2.1776044 1.8893281 0.84715116 1.1746972 1.4857012 -2.222222 4.7958694 0.29467905 -3.4640348 -2.5805614 3.8914933 0.9693084 -0.07036411 5.0605803 -4.2568755 3.5580528 -4.6711574 2.1560125 -1.0378388 4.1853776 -2.2924 1.8786716 0.48412663 1.8360035 -3.6580126 -1.9519556 0.36640564 0.7064819 1.2706565 -1.4618151 -4.3909597 -1.8322763 1.2698817 1.8746483 -0.7941037 -0.934139 0.47793865 -2.7970283 -0.21643268 -0.15086105 -2.9263723 0.22058305 4.4454436 1.3481265 -1.3925414 1.2532308 -1.2276003 -0.76832426 3.5846376 -1.5472959 0.33361068 -1.7408884 -0.13553412 -5.3260403 -0.82751334 -1.846606 -1.4155169 1.1690109 2.8529394 1.0783305 2.332772 -2.8852696 -1.857651 1.0338439 3.5828621 4.311655 0.86832345 0.7295723 -2.2557425 -0.2142187 -1.1126918 0.05940476 -4.5475698 2.652132 1.7743899 -1.2970634 0.9803672 -1.489935 1.3409334 0.56997997 2.466542 0.08550664 6.2996454 -2.3659172 1.9347203 -1.7371513 -0.69783556 -3.836295 0.8274399 0.1634 4.8255816 2.8104386	2-(acetamidomethylidene)succinic acid is a dicarboxylic acid that is succinic acid substituted by a acetamidomethylidene group at position 2. It is a dicarboxylic acid, a member of acetamides and an olefinic compound. It derives from a succinic acid. It is a conjugate acid of a 2-(acetamidomethylidene)succinate(2-).
70697879	5.4925237 7.3082647 -3.9423354 -3.2705135 -8.942458 -11.995594 -9.865759 -2.2449195 6.429575 10.6536045 11.713036 -7.5052958 -1.7696753 14.944521 4.2204533 -0.87763256 17.979654 -2.9571595 -18.582932 7.116801 -1.5967654 -18.300587 -12.4611635 -0.67940533 -13.18618 -1.3964163 0.30352107 20.926546 0.15279788 -9.343886 3.6209972 -1.5482112 -1.0149801 10.424591 16.911572 -0.21415868 -1.5309124 7.7741127 -3.0485592 -2.5741792 -6.9738398 9.667519 14.032926 -5.8940134 -3.3412766 -9.020755 1.5476784 -0.4689789 -1.5407784 9.995878 12.307256 -9.613398 8.241765 2.0649986 6.7308216 9.616055 -5.5122175 6.481196 -3.7078688 -0.6760965 9.338384 -9.209195 -6.3357034 19.223255 -7.689486 -1.642387 8.224279 7.903338 6.0483284 -5.294921 -6.291633 4.4032955 -12.905242 0.6045058 5.335349 -4.8523164 -12.974264 17.305862 5.654889 8.903033 -7.0332384 -2.5883632 0.17497914 12.948629 1.5514925 -8.865336 4.8038025 -7.737905 17.458998 -6.759291 2.0004525 -0.6609056 -3.464299 4.035398 -8.180381 4.1923738 4.6484523 4.386302 -4.791853 -7.943872 4.00335 -15.109351 -12.708187 -1.7432446 10.7329445 7.788785 -5.8251452 -15.43675 -4.774687 11.280898 -9.044996 4.36738 1.0255558 -3.9825556 13.567613 -8.87561 -2.240012 1.5296124 11.286959 10.468495 4.3144417 3.3681796 -3.243803 -5.1392784 13.05329 -20.889412 18.696016 6.735251 -5.588371 11.924833 2.7186751 3.7181983 -14.129116 8.648563 17.655401 6.5306516 5.92471 4.2689366 14.600588 15.613212 -4.01999 -1.3035917 -2.1240258 5.6489882 6.438143 -11.602241 -8.492594 7.9384866 -9.589109 -3.7500198 -3.9485419 -0.6620203 -14.031158 4.328425 6.747669 -1.8128496 9.816346 7.186558 13.138398 -9.757687 -14.379492 5.041408 -5.26451 -7.0068707 -10.650489 -0.75937176 19.768305 10.046909 -16.259174 -6.159339 3.9483342 13.2634115 2.8561444 5.6308155 -7.450247 -5.0001593 3.1162026 13.995702 -2.0613742 3.8833325 -6.258136 4.6113067 -16.62116 -2.2775946 2.856803 -2.086348 -9.258117 1.8307405 4.8305964 2.2752883 10.611503 6.9656343 5.5796843 -4.09561 6.4100285 1.5714285 14.349905 -1.551693 2.5918062 6.46483 0.46642554 0.18234295 4.8068447 15.044222 4.4140997 4.569524 9.38858 -0.982377 6.4665403 7.973589 2.1638403 -2.9187007 -4.623471 -11.879592 2.0321107 6.5141006 1.7893662 -3.9452143 1.446264 2.8641968 5.447003 -7.408901 -7.5946193 3.035405 -3.2131214 -9.959701 -3.960219 3.0350504 1.9141917 6.335838 3.7811434 3.5551212 4.585835 -2.9253325 1.8626163 5.82338 4.810548 -1.517598 -8.164168 -12.149635 -6.995249 0.47494832 -9.506349 1.7764055 -4.7011185 -5.341172 -0.024630636 4.8555503 -7.4257545 -9.721486 4.9024987 3.6673253 -7.5329843 1.1460739 0.94325984 10.402414 5.7592463 -7.2440524 0.9867231 2.0099437 -9.554348 -1.7442443 -5.886442 -0.985132 -7.4328966 -4.9381714 1.7051119 0.6238513 7.389714 -1.5933405 0.13539782 -5.6252046 0.19321804 13.338013 10.108872 -0.0073158136 -1.0655723 1.4463589 -2.8919091 -4.866061 -17.558844 -3.018387 -1.1908177 5.7494683 0.9488258 -8.529208 -12.207826 -2.5061316 12.903109 5.112292 7.7796373 -1.9601294 19.649387 3.644284 -5.0857835 -19.965954 4.2259183 -5.4539256 1.9951637 11.321628	3-acetyl-7-tigloylvilasinin lactone is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a butan-4-olide, a limonoid, a pentacyclic triterpenoid and a secondary alcohol. It derives from a tiglic acid.
46906051	1.008593 7.87058 2.6156814 -0.8179069 -0.35296476 -11.869227 -0.09648922 1.6619521 5.713406 2.5083025 1.8829316 -3.2215834 -5.2081947 4.119358 1.3963101 -1.5219798 1.7489473 -2.6433923 -13.278631 5.776836 -5.7953334 -8.943456 -6.934508 -3.2199757 -6.4590664 2.829598 0.85506773 3.4905853 -0.43102854 -3.9938273 0.3285992 -1.9156435 1.0037401 4.9853597 9.730656 1.4782692 -1.2746658 5.539036 -0.4547341 0.16651139 -7.477527 1.2274094 -1.5992293 -1.5333261 -3.4205995 1.4323202 1.3578354 2.4091325 -2.523937 7.7270665 6.5901756 -1.6157782 5.648131 0.950795 7.966176 -0.32634646 -1.151732 3.952681 -3.4333966 -2.121459 3.2398734 -5.232776 2.0402517 4.517304 -1.4155942 -0.10030511 3.7593436 1.711638 0.44142422 -3.7469127 0.79611593 3.850464 -5.453578 1.4816672 -0.022786587 -1.8394997 -8.387125 5.356934 0.47679156 1.6069198 -3.7983046 -5.4429636 -2.2527924 0.028269202 1.4835646 -1.6547129 7.382289 2.9595666 5.435315 -1.216839 -0.91022754 -1.7051815 0.21052623 -0.34630662 -2.0448804 0.53035563 6.560575 0.7903541 1.2241898 -0.9016928 6.1345196 0.8790511 -7.045632 -1.4864002 3.1920605 0.04456234 -0.5256613 1.9036433 2.3973994 2.607478 -5.1047583 0.3238446 1.3817352 -0.56515753 9.031219 -2.8599925 -3.471218 0.49936056 6.3704767 3.0004883 6.237575 0.86987853 -10.266941 -1.6569667 3.0381098 -9.3414345 8.290028 7.0271935 -5.5228195 4.993128 0.9390607 2.5293777 -6.589259 6.7927213 11.901836 1.1510124 4.772948 -1.7445037 9.181942 5.763947 -2.247874 -0.5936929 1.4944416 3.3206205 11.25686 -5.15844 -2.2319596 9.161832 -6.001336 0.68296933 5.336761 2.6782243 -7.172497 0.085830145 0.68822116 3.615591 10.15368 6.606333 8.9169655 -2.8773882 -7.82303 2.0325384 -5.2186275 -1.5528041 3.30115 -2.7241127 13.340277 2.1112592 -6.3171616 0.36913806 4.6559987 6.7250204 4.3268814 -2.4715352 -2.0169938 0.44217673 8.415631 6.6629252 1.3032774 -0.7802807 -5.522218 0.62124234 -6.0164156 -0.6925034 0.59719074 -1.99331 3.247236 -3.3120515 3.0532207 0.5565081 3.3227034 5.6681147 1.5784544 2.7434027 -1.1774812 3.5429173 2.8949797 1.0820082 -1.3434685 -0.29028028 -2.0311685 -0.7063993 4.583236 7.1252975 3.8109386 0.92425746 -0.4842989 0.17389221 2.3824177 4.89174 2.0915415 -0.95529103 -3.9634497 -0.62149316 -3.3482478 3.037655 -0.5560165 1.9633373 5.757117 -2.3037243 -1.6898198 -2.3307645 -0.81156206 5.897285 -3.8569374 -6.900313 -3.551614 0.87774825 0.6024076 1.0683297 0.111117855 3.1512153 1.0180337 1.428725 0.08316875 -1.6917475 6.9948673 -1.1148716 -5.1709423 -3.6976721 -1.1314929 -1.2368435 -1.4753631 -1.970562 7.8387504 1.1751189 -0.34096575 -1.9651666 0.11901574 -0.8459176 2.9637513 1.604365 -2.272468 3.2793224 3.4449453 4.36584 0.3919633 -8.293221 -3.0873537 2.1958344 -2.1310241 -1.8661727 2.4900112 -0.1428611 2.4527276 -2.1569235 3.034137 0.65667605 4.6348267 -1.815094 0.78643966 2.00072 0.8719782 -2.0112362 9.072089 9.47758 0.44120136 -6.319184 3.0912516 3.7708864 2.725898 -2.847321 -1.050652 -0.16036528 6.181711 -4.8326125 -3.189918 -2.6147413 5.22256 1.6300831 3.3501966 -2.618353 8.974166 -2.9117427 1.6148515 -6.877185 -2.7861845 -0.7361163 4.8525143 3.4417088	D-glycero-beta-D-manno-heptose 7-phosphate(2-) is the dianion obtained by removal of two protons from the phosphate group of D-glycero-beta-D-manno-heptose 7-phosphate. It is a conjugate base of a D-glycero-beta-D-manno-heptose 7-phosphate.
54584209	2.9065475 6.809163 2.0960302 -3.5945034 -11.839405 -14.853568 -3.533409 0.059792817 11.103092 13.138535 11.115837 -7.9801903 -4.2600436 18.805128 7.258604 -2.874017 23.90584 -6.8254375 -28.836819 9.910202 -5.694316 -25.193686 -9.438309 -5.43634 -14.575364 -0.6259955 3.5560575 22.415405 -2.8581848 -12.0382 1.494333 -1.1337582 1.6669794 15.726521 19.56407 5.508187 0.10658078 10.742761 -6.360216 2.4065206 -9.258978 8.387003 13.093777 -9.248359 -5.2753487 -1.9282812 3.4288604 1.1913459 -2.477915 14.736236 14.113929 -7.387587 13.181699 2.8807523 9.780688 13.833595 -3.3188977 9.126878 -2.870848 -5.080713 12.164827 -10.644387 -2.7836797 18.40669 -8.099794 -5.594205 9.597599 9.128919 2.0317929 -7.5634184 -3.8789835 6.5212994 -17.591026 3.5242653 5.114573 -6.1428084 -12.666482 16.01458 7.907792 9.82608 -6.5907016 -4.460332 -1.2193174 11.52684 6.0570483 -5.9837174 6.356759 -3.026351 15.536464 -6.0834966 0.36629406 -2.5447786 -0.6963202 5.1957364 -2.2848008 6.024605 9.3524885 9.744066 -6.3067255 -4.459097 6.4260707 -10.562893 -10.91296 0.26073334 9.228376 7.4581275 -8.279926 -6.44615 1.6017463 13.050733 -15.20167 3.5517378 -2.6983602 -8.206305 12.866972 -7.1633234 -3.4660485 1.3760877 10.946506 13.828592 9.314625 2.2216032 -7.1035466 -5.501312 11.907187 -25.513704 18.26029 9.307146 -9.70547 16.995192 3.7123039 -0.13413748 -18.378078 9.785574 22.634819 8.346818 5.21213 3.0289567 20.746101 18.958542 -13.395788 -2.8089943 0.50153977 7.637383 20.365467 -19.776093 -14.723914 13.324032 -13.454825 -0.54605716 1.7108638 -5.082394 -20.212994 8.078933 3.7186959 1.8069651 10.952658 11.133848 18.820253 -9.2919035 -12.528582 6.487109 -10.101218 -6.415814 -6.784437 1.3473284 26.031937 12.399801 -16.989191 -7.1975574 9.160037 18.459309 4.962068 0.10096277 -2.586768 -5.587188 11.913386 16.696917 -4.2177796 3.6290963 -4.2810946 0.5625121 -15.189551 -0.4867271 4.6866426 -3.994913 -11.776246 3.6777747 1.6289006 0.25139865 11.737555 7.975155 6.7017484 -3.1188004 9.755553 7.807266 11.8964815 -3.7182684 2.2225184 5.2114944 1.1054718 -2.6239178 7.445606 16.227692 1.0532453 3.6310408 5.260273 -4.254282 7.8790007 8.828614 5.354181 3.3916821 -9.669311 -7.831397 2.4542923 6.2991815 -3.4017766 1.6625626 6.056698 0.5703167 4.1088305 -6.0772586 -6.7427535 5.3921833 -8.162836 -14.213054 -4.4106545 5.9132543 6.374942 5.1257205 4.2140307 9.623543 5.3435125 -6.244629 -0.77441275 2.3795404 9.781457 -3.1447737 -11.176739 -16.792479 -5.6506386 2.7576115 -5.1935096 -0.5700731 0.4591785 0.14013204 0.4608047 2.8439972 -6.94336 -6.734539 4.345093 9.425591 -6.0785875 2.6775517 0.86711454 9.768614 5.701533 -10.12573 0.06419866 1.8278232 -10.512708 -2.1512594 -6.94341 -1.3670233 -4.7938056 -6.2625365 9.606899 2.173324 8.514953 -5.344665 4.657771 -3.263169 -1.8438219 15.438718 13.528988 4.6627064 -3.3233156 5.5073147 2.0776064 -2.4563384 -17.632421 -2.802625 -5.5093064 2.4091473 6.8622146 -9.840774 -12.868976 -0.78440213 18.037409 9.142431 11.237911 -3.1641831 27.872215 1.163886 -4.2535553 -23.128407 2.764094 0.04498983 7.4168143 10.382251	Cucurbitacin E 2-O-beta-D-glucopyranoside is a triterpenoid saponin that is cucurbitacin E attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. Isolated from Machilus yaoshansis it exhibits antineoplastic activity. It has a role as a plant metabolite and an antineoplastic agent. It is a cucurbitacin, a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, an acetate ester and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin E.
95946	-0.9700204 3.7370667 -1.1762192 -2.8644283 1.5089114 -3.5818753 -3.4080286 3.2499669 -3.665248 2.3500893 3.4389448 -3.9475877 1.2906168 1.0344971 1.7632236 -1.908253 1.122473 0.5590166 -4.966359 1.8665799 -3.6287594 -2.598396 -0.32237083 -6.1455035 0.55272573 0.6218454 0.4024015 3.8888412 -2.4964852 -4.508211 -0.3838014 -2.1863983 1.1912748 3.4291098 0.53819025 4.818735 0.536693 3.6910534 0.2554123 2.565219 -2.364688 0.7713637 0.88498324 -2.4183347 -2.6550975 -0.859107 3.7070177 -0.72972393 -1.6508667 3.5457253 4.6587353 1.1467373 2.3679292 2.8363974 0.3422652 -2.608319 -0.15454802 -2.5753489 -1.536877 -0.6479321 0.68318385 -2.0142589 0.65943235 2.0961149 -0.50736207 1.9419743 0.55590785 -0.34439093 -0.5968256 0.86718774 0.7970347 0.39813197 -2.3351424 1.3559251 -1.4820544 -0.3083104 -2.2718577 2.072001 2.7901611 2.6400669 -0.6225144 -2.710322 0.16031457 1.7978196 -0.024406191 -1.390356 0.023297615 -0.20211297 4.5660787 -1.4994054 -0.2520268 -1.2195392 0.56419474 1.6503597 1.3103389 0.39852804 1.1633893 -1.5131925 -2.7510836 1.0759293 -1.2593341 -0.4935787 -3.4013097 -0.88316536 0.26123998 1.0286051 -0.0901361 -1.813436 0.42936727 3.2750974 -2.6196125 -1.5784093 -3.455674 -1.8890295 2.8896286 -1.7745197 2.266776 2.7262566 0.911304 4.6250086 1.8479431 -0.6498013 -2.6392422 -1.2423778 4.079174 -3.7819743 3.7412367 4.280724 0.049764127 2.5149412 4.883438 0.5289477 -4.985363 2.4667802 3.137395 1.0972649 -1.9013999 -1.9525745 4.278958 3.040545 -1.4823452 -0.9303035 -0.19861752 2.3760724 5.4080486 -5.8046145 -2.1358473 3.0143852 -4.313026 1.8010079 4.0922575 -2.6682851 -5.35005 2.1180713 -0.859685 -0.79623306 3.4025881 1.2723224 3.078225 -3.6109552 -2.709895 -1.2954504 -2.8233993 -2.6141298 4.699313 -2.403575 5.277775 3.3164313 -3.8906243 -0.77045107 0.68969893 0.20661709 2.7482047 0.20987375 1.0352485 -1.0125198 4.852952 2.1647968 -4.893151 -2.4718132 4.511041 -0.98227596 -3.1798937 0.824014 2.990824 1.7548461 -3.0613866 0.86533034 0.032784566 1.3986307 3.9557154 0.3583038 -0.6138663 -0.50637317 -2.898903 -0.83046585 2.3817744 1.3934058 1.0849869 -0.8039869 -1.7538533 -5.1840887 0.4918915 3.3099928 -0.4306255 0.24575293 1.9411632 -1.0991378 3.4536695 2.3436165 -2.0724893 3.8362913 2.2183592 -1.2130878 3.5349443 0.6943322 -3.129595 0.6145345 1.836391 -2.1544163 0.7014311 -1.2710046 -6.068845 0.43367338 -5.9512186 1.6883388 1.7694402 0.0028137416 -0.015933543 -0.4073929 -0.2823323 4.4918737 -1.0581113 -2.9121714 -0.70225793 0.8584792 0.74207926 0.20291753 0.2556416 -0.38959682 0.289917 -1.6291435 -0.5020292 0.12643497 -0.53231555 -2.0692446 3.5230927 -0.23896244 -3.0920253 2.625812 3.5369163 2.5833426 2.2539475 0.15335536 -2.6915479 -0.72192883 3.4724178 -2.2309427 -0.5897621 -4.171684 -0.13032486 -2.3270495 -3.1693895 0.5752702 -2.3656461 -0.030591443 0.5948735 0.20397127 2.3866959 0.8185107 0.25406373 -0.6226152 1.8755842 4.066784 4.8720336 -1.7448385 0.47326 1.8732122 1.743562 0.28152582 -4.3957653 -2.797721 -0.82655454 2.9774404 3.3902278 -0.5878288 2.057576 -0.8657539 2.6952927 -0.33646002 3.6070945 0.75959253 4.027212 -1.4728425 1.321163 -3.9154687 1.8336588 0.10563164 1.2558293 3.5175543	4-(butylamino)benzoic acid is 4-Aminobenzoic acid in which one of the hydrogens attached to the nitrogen is substituted by a butyl group.
70678636	-3.745474 7.561153 -1.0781 -7.8454695 0.32809266 -13.910786 -3.9743662 4.7147193 -6.037816 1.2033621 4.973928 -9.430507 3.166485 -0.6521789 -0.6031269 -5.9913487 1.5092973 1.9528406 -14.797729 8.743228 -7.952105 -6.4848685 -4.02686 -11.952888 -3.4018276 2.98095 3.9481022 7.6115623 -6.730237 -11.20398 -3.4881663 -5.4111934 3.694607 9.888745 4.6244993 7.6515894 -0.34814444 8.332826 2.0046706 10.193513 -3.277368 -0.2972459 -0.3379315 -1.7782304 -13.325559 -1.35302 3.6137922 2.2537982 -5.4308176 6.7943788 10.636455 4.318793 3.0346003 7.5737658 3.3957675 -2.6387422 2.4924197 -1.4051684 -1.6689135 -4.1081204 -3.7087283 -6.138561 6.9953513 8.982439 -8.199649 7.2978973 3.269064 2.4845505 -0.24035402 2.837917 2.9361835 10.676715 -8.338087 0.09585164 -8.204501 -0.21167156 -8.004891 0.8300334 2.3027768 12.148638 -7.1479397 -4.988087 -1.84073 9.301749 1.8682406 -5.9475446 1.1739676 4.4311867 8.096749 1.1157458 -2.3262565 -2.3480883 -1.5946548 7.4545426 0.012590613 1.709939 0.5145972 -2.9370258 -9.765236 2.032515 2.3768704 3.115206 -7.0592656 -6.9819236 -0.6165756 -2.1199098 -2.0770936 -1.2084733 -1.9793087 7.897306 -5.1118736 -8.810615 -9.1682825 -0.47792673 2.6036866 -4.8875847 4.5019283 7.111767 3.7270465 10.571032 4.0177484 -2.0281994 -8.556499 -1.991452 8.354713 -9.801827 14.008188 13.338299 -1.7214772 3.2900152 13.925917 -0.0015924871 -9.887539 7.403148 11.289139 -1.4066075 -5.771384 -5.2251973 14.985896 3.3927464 -2.9616237 -0.64033747 5.789648 10.785532 17.322868 -15.112117 -5.0294495 6.807809 -10.54766 3.2445428 6.7504506 -3.1077974 -12.673565 4.2754683 0.24392015 0.9370915 9.064953 5.051086 7.7695317 -6.980786 -10.947674 2.3621612 -3.8360705 -8.595926 3.493812 -11.876036 17.318571 7.001761 -5.563791 -1.6580572 -5.7174478 3.7929058 6.4771943 -1.7000406 2.143013 -6.004155 17.22055 7.2074137 -13.7370205 -14.129325 12.657189 -4.3188195 -7.7140255 3.2817264 10.718536 5.6794972 -9.641837 1.7477487 4.1857433 6.091375 15.822847 7.404643 1.2616289 -8.442924 -7.1507735 1.2212777 6.363943 3.926704 3.4014487 -5.1016726 -5.1561065 -8.602119 4.813836 5.104664 -0.9966222 -2.9380963 5.5631576 1.370638 9.816352 5.114312 0.44946492 8.135745 1.4855721 -2.1971626 10.031625 3.9243245 -11.784213 1.9581184 6.4963307 -0.6349236 0.960831 1.831573 -8.196308 1.9851195 -16.91578 3.0290508 -2.230175 1.8823662 -5.923819 5.6506143 1.0804279 8.796521 -7.6608205 -4.7058215 0.84306365 2.2520463 4.8507247 0.19288634 -2.733822 -0.8281858 5.5553656 -3.7245092 -2.7842705 -2.4390361 2.1765416 -7.142801 1.0252244 -2.8985589 -9.280533 5.585891 10.269215 6.870171 1.2320794 3.6850626 -6.5810156 -0.105565354 12.775485 -9.713822 3.089111 -3.9397817 0.7660845 -8.612523 -5.266265 -0.73991275 -0.6319263 -0.102867514 7.9680552 3.7168126 9.2679205 -5.2340035 -1.3249104 -0.3417123 5.90394 14.246918 15.417596 -1.3505054 1.0747937 4.2328777 -3.8642755 -4.7627316 -10.629724 -4.86336 -4.260524 5.27147 9.449306 -1.6642053 1.9890821 0.36867613 8.248504 -1.5864806 15.730247 0.15677734 10.201706 -6.0410023 -0.574292 -8.86837 1.9280686 1.542078 10.103849 5.2475224	GammaGluCys(IAN)Glu is a tripeptide that consists of L-gamma-glutamyl-L-cysteinyl-L-glutamic acid in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a nitrile and a tripeptide. It derives from a glutamic acid, a cysteine and an indole-3-acetonitrile. It is a conjugate acid of a gammaGluCys(IAN)Glu(2-).
50909867	2.8380208 13.790339 -3.0101438 -20.800655 -8.5278635 -17.898705 -6.0559473 13.278233 -2.262793 21.390657 16.888523 -15.404625 11.723767 12.77823 11.570294 -18.327372 14.575292 -0.008728161 -42.20001 -7.848569 -2.2017663 -19.910442 -16.697805 -25.12428 -15.854828 -1.3429087 7.468075 43.29266 -12.664962 -18.434763 -3.8413863 -0.07113345 8.312349 10.103607 33.300674 11.568357 -1.7516029 17.396673 1.1642848 -1.3425982 7.5209613 -6.412425 -2.5748696 -19.438128 -24.405611 9.908755 0.82768077 7.1575594 -3.427342 19.650276 23.24172 -11.068068 25.405258 22.675653 21.743595 -9.170404 -9.874123 -3.951982 -6.65133 -19.35977 14.514621 -19.83346 4.7154293 31.762568 -12.915044 9.260147 8.256414 -7.6230526 21.492765 -3.98335 13.448694 13.848023 -34.43636 9.774618 -6.8335514 0.8225384 -24.641884 12.918815 9.641162 -11.018792 -18.517267 -3.334559 -9.411982 11.170905 5.085067 -0.035179913 10.370103 -4.066127 21.062555 -9.0372305 -3.709694 8.257156 24.94433 3.718883 -2.3998075 -3.042812 20.901329 0.6918988 12.381848 -4.9467688 14.292342 0.7462368 -25.038166 -11.523448 -9.117704 12.907912 -1.3621395 -3.4239225 16.914263 15.724991 -14.51258 8.233684 -25.899426 -4.891571 0.15537666 -13.563038 -14.383709 9.558175 19.560978 32.697075 28.443392 5.4943385 11.459711 9.950554 6.93533 -47.229378 30.313667 27.363953 -10.115269 27.579458 15.640375 -3.2165363 -28.826912 22.055172 34.671303 -4.8544774 3.3657897 7.931594 52.788185 29.341372 -20.750246 0.7266231 -2.0860767 19.960371 26.4586 -60.924046 -10.400236 18.83794 -42.528072 7.3418417 -7.1251874 0.8739136 -44.605778 17.42648 8.943457 -0.4700338 24.707266 37.24504 49.340946 -18.698767 -43.372547 10.970562 -14.019083 -22.78251 10.724635 -4.649166 19.089766 28.380398 -22.71032 6.0435696 15.620493 31.925665 1.2568134 7.600862 -17.005308 -8.752359 37.647026 26.52677 -13.504332 -14.270132 -4.9998064 1.6576887 -23.269419 -2.4665408 23.974415 6.6351223 -8.225646 -3.0886104 2.0742624 4.259564 5.039895 36.59536 12.890862 -8.34523 2.4807456 9.196621 19.264128 1.6445276 4.0498466 12.278089 -4.8718576 0.17860298 16.890703 19.967451 1.2280577 -5.5328712 4.812449 -9.446463 8.904819 7.8802695 -14.214214 9.058167 -2.856093 -24.104458 7.8068004 -3.1220906 5.96124 -0.83244747 26.151857 -8.041168 -3.9426177 21.166147 -18.11124 16.334253 -33.594456 9.489509 -14.884443 7.8346663 1.3439976 8.167932 3.8531864 8.460482 -10.827904 -14.14763 6.6804185 3.5357141 17.465631 -15.364752 -17.835936 -23.531185 -5.512526 9.243395 -0.02173376 -11.186844 0.4172306 9.920564 -1.2115163 -4.0835156 -9.101763 20.8772 10.0984 -0.87145025 -0.1982044 5.6740713 8.590568 -2.4364605 12.906086 -24.071571 -11.81283 -5.0735097 -8.351111 -29.212822 -10.111411 -0.31338012 4.711716 14.802803 14.759149 9.416748 15.178552 -8.266316 -12.421419 -4.3158464 12.7594185 4.597044 9.387822 27.436546 -3.2788777 -3.9912353 13.70689 3.0387564 -23.178598 21.285969 -17.835518 -6.1555233 20.621754 -9.103081 -5.141971 -8.329554 31.46095 19.985527 22.327906 4.951908 20.926105 5.23854 1.2008202 -21.034332 3.168623 11.346328 11.273964 8.36481	Alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate is a polyprenyl glucosyl phosphate in which a glucosyl residue is linked to a undecaprenyl group via a diphospho group. It is a conjugate acid of an alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate(2-).
25245566	1.0555989 3.789105 -0.60542 -1.4493548 -2.9462085 -4.899543 -3.1537051 0.73875856 -3.8734539 3.8857384 4.518499 -2.8698747 3.1950579 -0.96294373 0.5922111 -2.907443 3.6443048 -0.29664847 -6.305083 2.3097217 -0.6981305 -2.700369 -0.936112 -3.8799057 -3.6571736 0.33562058 2.286967 6.011901 -1.2275665 -4.4267745 -2.9919243 -0.40086278 0.9768321 3.4905088 4.8605304 3.1171482 0.82862693 0.7046498 2.6757095 3.3698733 -1.1584386 -0.47085908 0.70242035 -1.5043612 -2.5468056 1.7592812 0.03714606 -1.3774744 -2.233578 -1.3957169 3.7797837 0.8268889 1.337893 1.6711253 1.4536812 2.2919846 -2.2922056 -0.8479234 -0.15429232 -1.7026554 2.0651708 -0.8089016 -0.286556 2.757388 -3.3786354 3.7632687 2.179154 1.5237484 2.091309 -1.6482047 4.0571933 4.0494103 -5.303311 -1.1651759 -2.741042 -1.1618954 -3.4156919 1.4542819 1.7510957 3.988278 -2.046947 -2.0492728 -0.95494074 3.6258929 1.206592 -2.3894286 -2.7512817 -0.059533194 1.6303997 0.32818574 -0.3355133 0.02315344 1.3168654 2.8727539 -1.7884976 0.21250425 0.32205173 -2.4110882 -2.8249705 -0.620339 4.0038843 -1.7186587 -2.786591 -2.377418 -0.6239624 0.13473935 -1.1302156 0.26074678 0.5551099 2.2073777 -0.32824045 0.14531255 -3.8068419 -1.9677352 -0.09306971 -1.0040324 0.3058967 3.2745373 1.1056833 3.3239105 1.7060794 -2.1402879 1.8362285 -0.43797305 0.32522827 -3.7979155 4.0983734 3.0933301 -1.0356684 1.0023232 2.2905495 -1.0943984 -4.371567 3.1654472 2.8603609 0.10061051 -0.9643403 -1.3926029 6.1526246 1.5796363 0.6894173 0.19486615 0.48951185 2.735261 3.7448936 -6.859149 -3.1654289 2.8735647 -1.4189956 -0.8501096 -0.8195095 -0.75372577 -2.7376385 0.79664373 2.8979235 -0.20911448 2.3521836 1.7569222 2.646434 -1.5110544 -4.1287537 2.3906407 1.4559686 -1.6813812 0.4155301 -1.8787185 4.770958 3.8333924 -2.8938823 -0.7213214 -1.8706731 3.0941417 1.3632284 0.72720444 0.19551139 -0.9370824 3.3968053 1.0400897 -0.5052061 -2.4111054 2.2200274 -1.6875666 -4.318535 -1.1234442 0.883281 0.66650057 -5.40505 0.054448918 0.63480973 -0.3127408 4.439208 3.5035532 2.9516876 -1.6057332 -0.2207324 2.5531359 5.4912915 -1.2517903 2.1838958 0.9399179 -1.1858684 -0.38018742 0.46785155 1.9239846 -0.80967504 -1.0357332 2.223156 -0.5640806 3.420886 0.74327177 -0.4670604 2.9938421 2.2289069 -2.002335 4.6526256 -1.7852169 -0.7017487 -1.8174032 2.9114344 1.3826526 1.1356645 1.8370445 -3.183058 1.5959868 -3.3374991 2.414605 -1.4516894 -0.40363526 -0.481001 2.4572628 0.5714576 2.331518 -0.98039776 -0.7227443 0.7190292 -0.07253814 0.61753565 -2.7169268 -2.7532258 -2.2134764 -0.7015182 0.5760953 -1.176697 -0.11907947 -1.618946 -1.2970077 -1.1586776 1.0518609 -2.918699 1.0261264 2.1672769 0.44470656 -0.1281411 1.5700176 0.26731673 0.122711375 2.612862 -0.72594565 0.8121331 -1.4497138 -0.40405503 -3.1397612 -1.1168761 -2.0681746 -1.3206912 1.1295445 3.696626 1.8583586 1.8748702 -1.5214678 -2.9100802 0.19710472 2.057014 2.4844723 -0.57550377 0.4227759 -0.4428062 1.9141399 -0.8065365 -0.7686162 -4.183536 2.4077673 -0.68129516 -1.2451653 -0.19704252 0.10094653 -0.2955857 0.3162872 0.54816896 1.2047023 3.3619483 -0.12321238 -0.21159849 -0.06047748 0.08228113 -0.21803121 0.85202396 2.3827696 3.1125643 1.5237174	2-amino-5-chloro-cis,cis-muconic 6-semialdehyde is a muconic semialdehyde having amino and chloro substituents at positions 2 and 5 respectively. It has a role as a metabolite. It is a muconic semialdehyde, an organochlorine compound, an alpha,beta-unsaturated monocarboxylic acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a 2-amino-5-chloro-cis,cis-muconate 6-semialdehyde zwitterion.
577157	-1.1820318 2.647287 -1.2167224 -2.3292527 -0.32927132 -4.7926154 -4.333702 2.6824448 -3.4975145 2.8708823 4.9538703 -2.6722653 2.2261932 6.444668 4.4745574 -0.94359833 5.3457046 1.0595444 -8.350393 2.5908773 -3.8909225 -1.9436369 2.1531534 -5.691052 0.10518869 -2.699862 0.22806734 6.6089287 -2.13432 -2.5125632 -1.1689429 -0.2605635 3.3113256 3.5266795 -0.37015042 4.193767 4.6994367 0.803958 -0.673666 -0.08924647 -2.51938 1.7880746 2.5075169 -4.634835 -1.9115003 -1.6759193 8.1876745 -3.2348957 -0.15447265 3.7445421 5.7750344 1.1356837 3.3928382 1.142891 -2.5080771 2.0756793 -3.400264 -4.236129 -3.5606854 -0.65525144 0.6364926 -1.4348712 0.7071662 2.5101542 -0.36238432 0.074187145 -0.29404694 0.4530519 -1.5797589 2.912088 0.15924141 2.5095143 -2.1458886 2.8130114 -0.6736207 -1.6409981 -3.34502 4.2388573 5.1696515 4.2707324 2.496132 -1.4486419 1.6070579 -0.022820584 -1.5854084 -2.2852035 2.3104262 -2.6506119 6.2718487 -1.130739 -0.7076188 -6.7361655 0.90371823 1.8936226 2.063562 2.2676182 0.35894465 1.7262746 -5.1399517 0.45555246 -1.3933154 -2.4622707 -2.5022318 -1.239376 2.6033516 1.3076162 -1.5708947 -1.4953798 2.8570485 0.41205505 -3.5072992 -4.670555 -4.0044503 -2.9430377 3.346261 -3.0491972 2.6121418 0.14063562 0.032067627 4.5043817 0.6267969 -0.49030858 -3.4379528 -1.9472227 5.3712826 -5.456639 2.196572 4.2421584 -0.2851926 2.6173983 3.2999027 -0.44263056 -6.6740694 -0.5407628 4.413767 3.920466 -3.258857 -3.3583755 0.7946922 3.7811499 -3.8096366 -0.9843552 0.7162305 4.0046115 9.404533 -6.968676 -1.6654336 1.0187883 -5.957391 1.9300649 7.7074833 -6.256721 -10.986914 4.0401955 -2.6403327 1.07018 1.4096345 0.115089 0.09944403 -6.087597 0.32893836 -0.124897584 -3.1627572 -2.5994306 3.1597807 -0.59722465 9.555197 4.4598536 -2.4629614 -4.711443 0.08376414 0.7427078 4.8659573 -0.7971114 4.048908 -3.7894964 4.3861985 0.25310445 -5.921239 1.7287364 7.6172957 -2.2678673 -5.0171037 -0.8627018 2.9318695 -0.56988657 -5.9545064 2.27197 -2.270624 0.4443962 4.994831 -1.7919647 0.085259154 -2.6296382 -3.33033 -0.068691984 2.5981941 -2.7566957 -0.90177256 -0.19973439 1.4381816 -8.192508 2.134983 1.6673765 -1.4179788 0.52811134 -0.19134259 -2.5761764 5.895585 1.8936168 0.40638334 6.7498064 -0.07611592 1.5563785 3.3676858 1.3486348 -2.6537757 4.12517 0.38941973 -2.5407236 3.1202698 -7.110162 -4.2225304 -2.6926966 -6.52735 -0.87162983 4.9291935 -1.1348183 2.2545729 -3.116118 3.4314032 8.605353 2.5323765 -0.8816574 -3.0377734 -0.17255305 -3.0600243 0.83927226 1.0611159 -2.8449826 0.55307066 -2.799886 -1.9986926 -0.25161654 -0.0519225 -0.3772527 2.1773288 -0.6301653 -3.8012128 2.9949632 1.0731466 7.80945 4.178523 -0.19921264 -4.4643416 -0.4136478 2.0225976 -4.4637923 0.48163828 -3.229634 -1.6352227 -0.8208323 -5.839765 1.1383209 -5.6147304 -1.6707506 -0.7013019 1.1623969 1.4388083 4.3257275 3.3082645 -2.5654008 0.7958299 7.456661 7.4173617 -4.675847 1.8854296 5.984433 0.68655485 -0.57972306 -7.581582 -6.0511007 -6.3877997 5.174475 3.3819752 -2.6805143 2.849434 -1.821394 5.1826353 1.4570647 2.0728743 2.0307772 6.257332 -2.1830506 1.1907215 -4.093964 1.8579625 1.910356 1.4560622 1.7836539	2,2-bis(2-hydroxyphenyl)propane is a polyphenol consisting of propane in which both methylene hydrogens at position 2 have been replaced by 2-hydroxyphenyl groups.
3408722	0.90201926 5.1002235 -1.4255009 -3.542073 1.271449 -3.5129704 -9.218364 3.4607005 -4.406009 3.0840874 7.9029374 -7.5029964 -0.49972045 7.2492814 0.8814275 -3.1848772 7.459996 1.9613798 -10.4958935 6.0033426 -3.7188017 -0.29290086 -3.798985 -9.292532 -0.9599197 0.12385988 1.0078433 9.001124 -3.4756238 -5.3674965 1.537762 -2.0510046 1.7785774 6.371511 3.322844 3.0430655 2.5769038 5.7071347 0.52353895 -0.33080098 -3.738129 0.13721706 1.129025 -3.5491822 -2.9085476 -2.0609615 6.2336683 -4.120225 0.37033105 2.785274 7.6254034 0.4295599 3.3181098 5.1593194 -3.5433764 -1.6516452 -0.5635925 -3.679334 -5.1565957 -2.9077442 -0.15441865 -2.6713474 -0.9287772 6.99444 0.28627896 1.2277046 -0.08809248 -0.56099075 -0.2845367 3.8401492 -0.10804017 1.0905366 -4.1035852 0.70860463 -3.4459734 -0.73452973 -3.2201302 8.296583 7.75762 9.089405 -2.6988447 -4.8413277 -1.2805498 7.2453218 0.15848017 -4.0694017 1.1283249 -2.540965 12.339248 -2.8347957 -1.6294574 -4.085359 -0.86400026 1.9298841 -0.16563834 2.9256554 -0.087180875 -1.7576553 -3.360727 3.5005007 0.9072741 -2.937771 -6.5554166 -1.1942177 0.7535077 3.6554601 1.3228803 -4.8952613 -0.7419489 5.8833504 -3.0711665 -2.3081365 -5.0146856 -1.8517406 8.224745 -4.9096193 1.4216497 3.8797133 3.0997372 7.6833262 3.9050908 -1.942462 -4.777344 0.43282297 8.417633 -9.347906 9.1444025 6.1768584 0.26487246 5.109407 7.9313946 -1.177571 -11.198874 6.5639963 9.456835 1.8287061 -0.78960127 -3.3225474 4.680745 7.162223 -3.343869 -1.2022194 1.4385583 4.878501 8.2971115 -7.823727 -5.4267077 6.4605675 -7.2975507 2.296542 6.3115773 -2.6173954 -8.786811 3.3588204 -1.6047815 0.3733725 4.3742747 2.578992 4.5018773 -6.1402545 -6.1946683 -1.7327471 -7.270852 -3.5160549 5.4143267 -6.4837723 11.390732 7.0005026 -4.464212 -2.951482 -2.0096347 0.49682993 7.267128 -3.0415254 2.5180626 -2.9574995 4.674703 2.8742793 -9.339411 -3.5398207 7.343626 0.65919596 -3.2702067 0.17269172 5.710473 -0.22906016 -4.551169 2.5959036 -0.7040162 3.1078424 7.8427234 -0.13872555 -0.78309804 -2.4551256 -5.325827 -0.9999755 1.3605518 0.5797634 2.341421 0.39664268 3.3211071 -6.273422 1.6495873 2.9495225 0.37663803 1.3703123 0.8832686 -0.52927715 3.77101 3.581647 -2.093764 5.0524154 2.353436 -0.64645153 7.0417657 2.2293267 -3.5281334 0.27037513 -1.0659828 -0.50803274 4.7360907 -5.187119 -6.4432273 -3.64688 -8.309345 0.6868207 3.2491655 -2.8581614 -0.9732257 -0.022951871 -1.4927003 5.923596 -1.0653253 -1.5521985 -1.0010955 2.9462705 0.04429955 0.9337002 0.22211239 -0.36139765 2.1479897 -6.722455 -3.1001732 -0.7701595 -0.5804955 -1.7390999 5.8629713 0.4574471 -6.7758336 3.901243 5.327167 4.280048 8.6009445 -0.27911672 -5.0933375 -0.051699966 5.217454 -8.091659 1.4343976 -7.984236 -1.8779483 -3.3702936 -6.792376 0.9116428 -4.0019174 -1.7725675 -1.0485469 0.8705493 5.7962437 3.3724802 2.627634 -3.8747773 2.158797 10.871678 11.945898 -4.543836 0.5019749 3.9791129 -0.72052264 -2.5926201 -10.623447 -7.9487495 -8.6481285 4.0846643 5.929507 -2.6716104 3.3596103 -2.485082 4.8673325 -0.096319795 5.3301744 1.4868417 10.293801 -3.2202892 2.7598038 -8.548242 1.1320131 1.1499391 1.8343359 7.400621	Nafadotride is a naphthalenecarboxamide resulting from the formal condensation of the carboxylic acid group of 4-cyano-1-methoxynaphthalene-2-carboxylic acid with the primary amino group of 1-(1-butylpyrrolidin-2-yl]methanamine. It is a highly potent, competitive, preferential dopamine D3 receptor antagonist, centrally active upon systemic administration. It has a role as a dopaminergic antagonist. It is a tertiary amino compound, a nitrile, a naphthalenecarboxamide, a member of pyrrolidines and an aromatic ether.
50900511	4.439867 3.8701463 -1.3458439 -3.354085 -4.813217 -3.870289 -6.652775 -2.160366 0.76252156 3.0632415 8.223514 -7.709841 0.15582389 12.900421 4.130407 2.2777395 7.988846 -0.4112481 -7.525469 5.6468077 -4.141162 -5.4199295 -5.346539 -2.049659 -5.213455 0.4521167 -2.2321553 13.252161 -1.5526396 -3.7485268 4.1357117 -0.623412 -0.06933826 5.958879 7.8753586 -0.05251251 -0.6797069 3.5450375 -2.8371458 -2.0624356 -5.0781126 3.091897 7.149492 -5.3256145 1.824753 -4.49723 5.2392178 -3.5388658 -1.0561086 5.417445 5.954478 -4.891592 1.989965 1.2928069 -0.17352 5.6367354 -2.3221664 4.317477 -2.5896175 -1.0376446 1.628423 -6.3127317 -3.2584202 10.767298 -1.3194915 -3.3419864 1.829848 3.5475347 0.65921974 -1.216736 -2.947515 1.6097059 -3.1251042 -1.688721 2.0911458 -3.6053102 -3.8666477 11.568345 6.328584 7.768535 -1.8943137 -1.5198636 -1.2156442 5.7051935 2.1063209 -5.850936 1.2755326 -5.57725 14.044656 -4.2139006 0.7988323 -3.475089 -4.2092814 1.5376172 -0.39575833 6.52137 -1.0356511 3.0121994 -5.2193685 -0.88635325 1.3107795 -9.973425 -6.5127463 0.36236197 4.5941734 3.2873633 -3.6685524 -8.967948 -2.9340618 5.202642 -4.3436055 -0.18725994 0.5191703 -0.40840864 9.1773 -4.6389318 0.5609304 -0.19996303 4.6267424 6.812666 2.086775 2.6498094 -3.9473517 -0.5033204 8.89146 -10.826166 8.71455 4.3431144 -2.869475 5.1561527 2.0040889 0.980846 -11.63206 2.245431 8.9367895 4.8800144 1.2552686 1.6435435 7.000912 7.185921 -5.5070086 -0.061836272 -0.8046516 1.8643143 2.0480688 -7.2539167 -5.7320685 3.621789 -3.9390206 1.2593943 -1.7484741 -1.410247 -8.846834 3.2978485 2.213421 -0.06057352 3.5680847 3.0605388 3.5252664 -4.849008 -3.3484936 0.09939138 -4.7170105 -4.4152274 -3.9464562 -1.7522323 8.998857 3.9142401 -3.502017 -3.6851866 -0.33788544 4.6417546 1.9906306 -0.27602482 -2.9322186 -2.256233 -0.9835763 5.152405 -4.850664 1.4578642 -0.5709841 1.9324971 -6.9287786 -0.8301047 5.0657716 -1.4059607 -3.3820148 3.3835812 -1.1018165 3.096693 5.786122 1.9773822 2.92909 -3.5722725 0.12038689 -0.902989 4.797787 -2.8340874 1.514783 1.5326444 4.823352 -0.20692359 4.2470484 6.0565257 2.8715668 3.0802135 3.100588 -0.8500048 2.157318 4.886006 -0.4824526 -0.54476047 -4.205403 -3.0483809 1.4718146 1.5545151 0.81608343 0.29154587 -0.034365445 1.2284487 5.9409933 -7.7805076 -4.065468 -1.6471089 -2.2198017 -5.5968633 0.7220575 -1.1847812 1.5205474 1.344838 2.3533194 4.311262 4.065741 -2.833642 2.0015056 2.4875028 -0.0004979037 1.8712461 -1.5469728 -5.4303966 -3.6317997 -3.4377854 -4.921256 2.1442652 -3.3429089 -1.1041938 1.4306891 3.3772852 -3.5380228 -3.4501915 1.6381649 3.893759 2.9223843 0.3993317 -1.724693 4.2093363 2.4101062 -4.6075644 2.0513797 -1.6032656 -5.9437575 0.7672068 -5.2934275 2.1132011 -6.2791257 -2.4374576 0.36420882 -0.62299955 3.88383 1.9677196 2.406691 -4.5557137 -2.7466545 9.990876 9.506375 -4.022877 2.0864406 3.1369576 -3.0023446 -3.6403008 -10.709402 -5.620495 -5.4568357 5.1289353 3.2264502 -6.327152 -5.1061897 -1.2597809 6.8005004 1.6782142 2.5956845 0.3573742 10.886014 -1.1038965 -1.8511355 -9.975147 -0.71858764 -3.8498526 0.3591812 6.279222	(-)-(4S,5S,10R,20S)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde 18,20-methyl acetal is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether and a tetracyclic diterpenoid.
122198197	-2.6074066 1.9824289 -0.91381717 -0.4151026 2.1496396 -6.703481 -3.5047946 2.4511545 -1.0989598 0.9772946 3.9125793 -3.8295166 0.7157511 5.2376223 4.5066285 -2.4557488 -0.23372571 0.6956264 -7.0440474 4.384705 -5.3976383 -1.7366062 0.2471682 -4.1846895 -0.10276261 -1.6324844 -1.3091468 4.200711 -4.8510165 -1.4440684 -2.7025347 -1.3246235 1.6394902 2.744172 -0.1912703 2.9972098 0.22378527 2.7545242 -0.8509428 -0.6103513 -0.052745305 1.5049888 1.2009645 -0.68446726 -0.95903724 -1.7560487 6.3678746 -2.8247192 -1.4782288 3.2257917 3.961563 0.6811563 3.954603 2.5993688 -1.9534689 -0.39476764 -4.391607 -2.793644 -3.7635217 -0.56639653 -1.0564741 0.5214641 -1.698166 -0.652369 -2.8041248 1.2172126 -0.8183342 0.11593047 0.68564695 0.7103337 1.1563584 0.85478747 0.3805325 0.07250413 -2.668539 -1.6543494 -5.2814913 4.753152 4.6396203 6.211124 2.8981528 -1.9524244 0.24162775 -0.17558122 -1.9060223 -0.4437481 -0.50221807 0.35687158 4.169301 -0.6720209 -1.3290547 -2.8300776 -2.6198752 1.276725 0.63013715 0.8514079 2.9517298 -1.5981971 -4.309146 1.0449432 -4.6081266 -1.1620302 -4.348445 -0.44401523 2.7501833 0.10218085 0.66007584 -5.6699023 0.9826479 1.6216892 -4.454442 -2.8647988 -1.1487641 -1.4611212 5.2329636 -1.3267331 3.2058234 0.22054043 0.4650209 5.6879997 3.1340787 -1.1961482 -4.9991417 -3.3617308 5.8670754 -4.0986648 4.4326673 2.2266772 0.9876125 1.563382 3.5188773 -1.2072653 -3.30085 1.2617649 3.7522225 2.6484392 1.2090914 -4.910024 0.57942086 4.7821693 -3.4033606 0.021923907 -0.21085508 1.7768801 8.192612 -1.7641394 -0.9428806 1.4281099 -2.7093425 1.3741615 5.9726024 -2.238242 -5.5699635 -1.6176816 -0.17193668 0.44177404 2.5357935 -1.403549 0.90196246 -3.6375906 0.041541986 0.7424544 -3.1485224 0.051014043 3.9563096 -3.9758863 4.3771667 1.2891896 -2.6578429 -2.1645892 1.0398738 -0.14438662 3.791167 -1.7177898 2.0450983 -1.6261544 3.0759888 1.522472 -1.5477581 -0.313279 4.377783 2.4044397 -3.2140827 -0.8977967 3.1672425 -0.13942233 -3.7449877 2.3305547 -0.7318586 0.2433308 6.675713 0.46373072 0.80465096 0.59895146 -4.1877127 -2.204982 3.9410086 -0.44923356 -2.009474 -2.0455167 -0.29743636 -8.647209 3.9717722 2.4701693 0.67364544 2.690132 -0.44468987 -0.19257586 4.2480235 4.523716 -3.2374427 4.035375 -0.458236 0.7462884 4.3154254 0.7836041 -1.1721758 1.0797307 -2.46516 -2.1548455 0.1982257 -5.2115 -5.20574 -2.1656878 -3.7362304 -1.32279 3.5271223 -0.648957 2.7997394 -1.6936612 0.41162837 6.9465895 2.208109 -0.8610713 -1.7295262 -0.74673104 0.5437594 0.6560532 -0.2844547 -0.70087796 1.9163274 -3.9878936 -1.7920247 -0.79892844 -0.83006996 -1.1379559 4.312555 -0.48696738 -2.4746845 1.6012576 0.2169639 4.014311 3.0998294 -0.7477959 -5.4025073 0.14727338 1.7790715 -4.706633 1.3989692 -3.2461104 -0.10517289 -1.758477 -2.1223762 2.3343527 -4.673429 -1.6457807 -1.4531553 2.0632503 0.2991532 3.8220003 1.9298241 -1.9671208 0.32056558 8.107457 8.426707 -2.6259809 4.0998335 1.8611495 1.9435601 -2.2727845 -4.7488747 -5.8795424 -5.0476813 5.525993 4.79458 -4.7106867 3.8249972 -1.2095089 5.343039 -0.1561666 3.7795615 0.18136013 5.543149 -2.0932665 1.4085681 -1.6754644 -0.71636647 -0.18242735 3.0604465 2.2513292	6-hydroxyindole sulfate(1-) is an organosulfate oxoanion that is the conjugate base of 6-hydroxyindole sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 6-hydroxyindole sulfate.
121232666	-0.11737705 2.0273268 -0.9044504 -2.7414148 -1.8642515 -4.086523 0.019735843 2.8533075 -2.1812835 1.9758245 2.3059509 -4.4535265 1.1077969 -1.8622496 0.054053396 -2.7537444 1.5736611 0.67828816 -5.380003 1.8827786 -2.4525838 -3.3412244 -0.78615296 -7.4151187 -1.8712478 2.730139 1.3957115 5.0771565 -3.086514 -4.700004 -1.5246786 -2.0217357 1.9883235 5.0923924 3.0353234 3.8022668 -1.5944037 5.9887385 0.9368842 4.9996867 -2.6512408 -0.8063863 0.23419659 -1.4047179 -5.5595164 1.0951583 -0.7643376 1.2305713 -1.4845798 2.6100888 3.3252325 1.2497796 2.036289 4.453336 2.3171036 -0.8635973 -0.016840547 0.1541172 0.94350433 -2.2045856 0.34454134 -4.703695 0.9815471 5.7148747 -1.0621248 1.1433247 1.3283509 0.6165491 2.8429809 -1.3259132 2.0937674 2.4819388 -3.68861 1.0129645 -2.0915768 -1.9753107 -2.7876682 2.724905 1.0780896 2.0512931 -3.085856 -3.1917553 -0.9013574 3.634545 1.7899026 -1.9624712 -2.3407347 2.0189035 4.2508597 -1.6792696 0.3604988 2.0792284 2.7599936 1.9915835 -0.016004965 -0.56539255 1.1585727 -2.3080723 -0.50809383 1.6514212 2.5213804 -0.0011394322 -3.6084075 -2.4264805 -3.1828148 1.9559313 -1.2789315 0.40070575 1.2552255 3.6234093 -1.3122854 2.0468402 -4.4522552 -1.7280557 -0.39217553 -1.2112218 0.07605718 3.383186 1.7797605 5.4127693 3.510619 1.1723907 -2.3152735 -1.1800653 1.2107376 -5.0647373 4.2952967 5.104843 -1.4977669 1.8924056 3.866288 -1.9458649 -3.6698012 2.0108597 4.1331763 -0.16975936 1.0739918 0.44393963 9.630984 0.81969327 -2.3704114 1.4180123 0.2041495 3.9131603 6.172972 -9.007217 -4.1779237 4.759483 -3.0210848 1.3896974 0.77143717 -1.2304364 -4.7132072 1.7852231 -0.5458898 1.7172877 4.9788446 4.9027133 7.556434 -1.4568354 -7.3056183 1.407771 -1.2237278 -2.8878324 2.226197 -2.0557032 6.207567 5.531415 -3.4910443 2.6770937 1.5188148 3.495986 1.0599884 1.4193727 -1.1896385 -0.30732563 7.59182 3.1994178 -4.8555455 -4.7279654 2.1665237 -2.144373 -5.0899057 1.1716446 4.044785 2.8999813 -3.6021745 0.44438964 1.3728039 3.3855233 4.1065364 5.8120975 0.8304012 -1.0641077 -0.902541 1.2517357 3.9114587 2.6687768 2.5965693 -0.39380175 -4.2934523 0.5976698 1.756609 3.7620246 -0.9972434 -3.6683261 2.3031206 -0.15964761 1.5126817 1.3497992 -0.9670497 1.6742508 2.3780637 -4.3478117 4.8422885 -1.808736 -4.6034584 -2.2094495 5.6927295 -0.5452653 -0.85952973 3.7808938 -4.714447 3.730157 -8.066796 1.6241393 -2.0577927 3.5994496 -2.884147 2.983786 0.7512795 1.9231739 -3.859297 -2.0179174 -0.1980854 0.1981529 3.9506109 0.14845939 -3.9024243 -0.4509868 -0.4314568 -0.9809831 -0.7855606 0.18201171 0.7642686 -1.4552534 0.76036793 -0.9639215 -3.5862877 1.360146 4.969141 -0.28261983 -1.5138084 1.5197324 0.07763223 -1.0619227 4.7727666 -3.2865407 -2.4193978 -3.196088 0.18524283 -4.97794 -0.7441994 -1.352601 0.29188776 0.5324316 2.8054795 -3.1889427 3.1838114 -3.0776973 -3.2748287 0.18842496 3.5371623 3.3552883 1.0180372 4.6978383 -2.7115974 -1.6365355 0.07062498 -2.08069 -4.252614 1.6313906 0.8724189 -1.6475623 2.9413269 -0.08304404 0.3755031 -0.15349072 3.2590969 2.116625 6.148125 -1.3135808 2.9828916 -0.7263355 0.44467267 -4.1633496 2.4102066 -0.4154493 5.0625505 3.3453925	(Z)-3-hydroxydec-2-enedioic acid is a dicarboxylic acid that is dec-2-enedioic acid substituted at position 3 by a hydroxy group (the Z-geoisomer). It is a dicarboxylic acid, an enol and a 3-hydroxy carboxylic acid.
14165900	5.1635585 5.4720707 -3.2891083 -1.9144571 -5.186319 -1.2542002 -4.730099 -2.5468793 -0.9551032 5.3473563 5.229284 -4.699254 -0.735091 11.871553 0.88890296 1.7003492 8.648475 -2.4838157 -5.8346424 5.691596 -5.9684167 -5.400752 -7.401611 -1.1103418 -6.018232 0.8233219 -0.8562561 11.587839 1.0760481 -3.1062076 2.2975688 -0.08185752 -2.293477 4.793353 10.037362 -1.7581161 -0.7978064 2.9230042 -3.7422705 -0.98582566 -4.786291 1.4512691 8.047873 -2.4262662 -0.45921138 -5.0030227 3.2890086 -2.8744628 -2.0291233 4.303216 5.4050384 -3.3048832 1.9061322 0.46829456 0.8739068 6.1620064 0.7042789 4.894002 -1.4545853 0.8163066 1.9056723 -3.8956609 -2.9453657 8.859869 -1.146856 -0.49626142 2.6790204 3.888728 1.3316576 -2.9017565 -2.8534255 3.472196 -3.310924 -3.5190825 3.9488924 -3.7526934 -2.0917566 8.828506 5.2627807 5.075327 -3.697758 -0.7981359 -0.80347353 6.9944706 3.433885 -5.847594 2.4603138 -5.634034 12.345925 -4.9926424 1.5104706 -1.7786489 -3.9802237 1.5286472 -3.0212567 5.579704 -1.3459692 1.1486933 -3.4089963 -0.8994478 3.3440292 -9.606921 -5.8298807 0.5166995 4.3926845 2.821423 -5.416464 -5.1700144 -4.5228 6.011004 -4.665796 0.053964406 1.857686 -0.5217607 4.4755306 -4.902751 -0.25297433 -1.2303834 4.6461844 5.581439 -0.41060627 3.0308218 -2.222541 -1.4461212 5.8959303 -7.6362586 6.9786334 2.419873 -2.4721599 6.0001817 3.7748666 -0.4611687 -10.819254 1.5429323 6.760992 1.8312464 3.5097687 3.73468 6.7151546 5.45192 -5.0193515 -0.0011430234 -0.6514342 4.0895505 -1.1400769 -2.8227482 -5.1256175 4.484812 -3.8684084 0.5844087 -5.26716 -2.0644011 -7.001596 3.7113116 3.4583974 -4.486776 2.9961805 3.832517 2.2959702 -4.332345 -2.6542652 1.4916153 -4.442729 -2.9710355 -8.272736 -1.4962531 4.848595 1.9864365 -1.5149995 -1.7985303 -3.008814 2.80174 0.06529437 0.88343185 -3.0976987 -3.5509253 -1.7237065 5.211756 -1.4305463 2.4860601 0.32559642 3.9993725 -3.3388433 0.0804427 4.559837 -1.9590034 -3.8815656 2.2083347 1.0688982 2.6843855 5.8947697 4.737164 4.03372 -5.4007134 1.1683867 -0.09797406 5.404957 -0.21084806 2.7036588 3.2197812 4.385216 0.23637366 5.007449 5.4155393 2.674808 2.584788 2.3200548 -2.0917428 0.44299966 3.8248358 1.3855891 -0.42147166 -2.811366 -2.9547508 2.7666411 2.4918065 1.4335662 -2.9933124 -1.0738486 2.5240614 4.1755548 -4.602701 -2.0977473 0.38750848 -2.4854264 -3.5819151 -1.0365441 -0.9171605 -1.2878587 2.8140628 0.7122061 -0.5089767 5.0939407 -2.7907684 3.2319174 2.1641223 1.3292466 1.0984154 0.5765195 -6.4013658 -4.4140973 -2.4250202 -2.7048023 1.7092254 -4.8231816 -1.2300656 1.3717148 3.2557771 -1.2649596 -4.6166973 1.8122313 2.296612 0.7514806 2.6200023 0.3331277 4.833211 4.613775 -2.4991817 1.046136 0.35745555 -6.653217 2.7176628 -5.4055557 -1.052099 -7.64696 -2.4427948 1.4733874 -1.675101 3.98619 0.8619623 -1.59795 -1.8130093 -3.5364432 6.107255 4.27587 -5.123698 0.5518428 1.4760195 -2.4639926 -6.529416 -10.862097 -3.7578602 -2.533631 3.2444272 0.24879828 -6.4098372 -8.89835 -1.5361146 6.4423127 2.5396357 0.3588159 -1.8566265 8.922551 0.1351377 -2.8829246 -9.036539 1.0553527 -3.2250261 -2.4690778 5.184388	Cycloaraneosene is a diterpene that has a dicyclopenta[a,d]cyclooctane skeleton containing a double bond at the 6a-7 position and which is substituted by methyl groups at positions 1 and 9a, a methylene group at position 4 and an isopropyl group at position 7 (the 1R,3aR,9aS,10aR isomer). A precursor for sordaricin, the aglycone of sodarin found in Sordaria araneosa. It has a role as a fungal metabolite. It is a diterpene, an organic tricyclic compound and an olefinic compound.
444394	1.707779 9.135898 -2.3824325 -5.3956976 1.4268064 -8.781024 -6.4957733 4.660632 -5.8756523 5.279106 5.204955 -5.8356724 0.22540244 5.0853863 2.4595017 -1.6877756 5.1443486 -0.09229644 -10.199987 6.466209 -6.9158645 -4.58277 -3.723833 -9.822059 -1.6356748 2.1122963 2.0091364 10.060463 -2.0366912 -5.994673 -1.5959725 -1.8413254 2.7981725 6.388226 2.702685 4.5039945 2.4513617 5.925904 -1.612805 3.5606558 -7.795119 3.3587103 5.281142 -1.6464831 -5.139073 -3.243447 6.778493 -2.2300878 -3.5968375 5.793497 7.876057 0.5346986 4.6113515 3.0331786 0.9656694 -1.1338637 -1.932894 -2.2402432 -4.3509064 -0.690665 1.774461 -2.1604903 0.19855279 5.548258 -2.0696652 1.2323425 0.27864566 0.8088148 0.37875468 -0.11967182 -0.802243 5.648952 -3.296538 2.2808006 -0.23217648 -3.5640936 -6.2334275 6.601262 5.5437183 5.703902 -0.85481054 -6.6397777 0.6206299 2.7468636 -0.042137697 -5.069264 2.1361594 -2.8646321 9.502554 -3.0799663 -0.3106514 -5.4187746 -0.53490555 3.6544132 -0.57256514 1.2008252 0.6917994 -2.3373158 -6.3799267 -1.431145 -0.51951647 -3.8524878 -8.159267 -3.2198536 6.2651553 2.520944 -3.4954064 -5.5248203 0.4142622 5.5531526 -4.700605 -3.8831165 -2.597832 -2.4633856 7.718415 -7.0511327 4.3506794 2.987813 1.4821877 7.2371593 1.9982461 -0.67306036 -6.30111 -1.892756 8.702533 -9.880256 7.0539217 7.0455966 -1.6462516 3.9709451 6.7412972 1.5090594 -10.29732 4.640963 7.995798 2.860291 -0.87335676 -3.936345 5.6534376 6.2771506 -2.7323682 -0.5606301 0.9128753 6.1607323 10.625768 -7.57826 -3.5958362 6.2754407 -9.446599 4.0235186 8.665423 -4.032065 -10.579535 2.5087967 -0.85867995 -0.78594923 7.957349 2.6005495 5.2856374 -8.982194 -8.058662 -1.5244675 -5.685699 -4.0115347 2.0715926 -4.4091315 13.506993 5.1940217 -6.951426 -4.0321975 -2.0261614 -0.78116477 6.763934 -0.041596323 1.9008133 -3.815462 6.420218 4.0542464 -7.649601 -0.8478574 8.041696 0.11434291 -7.9820023 0.78840566 5.47019 1.9423879 -4.904498 -1.277815 -0.9764828 1.731513 9.079564 0.55808944 0.88610715 -3.646832 -5.9588914 -0.067867175 6.018547 2.3990688 0.64130044 0.68144923 -0.0663217 -8.309376 2.6156926 6.4685297 2.676266 1.2864614 1.9235356 -0.57383704 6.169915 6.4039464 0.14620937 6.15607 0.3484589 -2.898302 6.136935 3.0167158 -4.663427 -0.7030383 0.8809802 -3.5626502 4.0353966 -5.5979137 -7.9483814 -0.17955533 -7.5674734 -0.6176447 2.87835 0.31731516 -0.700937 -0.454829 1.5172437 6.228941 1.1528599 -1.9452667 -2.590818 1.9664738 -0.1513316 1.0013742 0.23913611 -2.5793903 -1.0582654 -4.1839323 -4.296787 2.1467884 -1.9757589 -4.2909317 3.4203753 0.67648244 -5.447563 1.5161028 6.245692 6.5432034 1.7471495 0.41514245 -4.568117 2.3986313 7.387623 -6.233089 -1.2334476 -5.880495 -3.2804847 -4.511586 -5.413302 1.2701231 -7.3818483 -2.2542813 -0.3605726 0.08088866 3.995036 2.751969 -0.60862535 -1.0300272 2.9282734 7.823581 11.757674 -3.8745377 0.4943353 1.8215407 -0.9538871 -0.97264 -9.585413 -8.02981 -2.5774746 5.301146 3.5839593 -6.333261 1.1338171 -2.4193609 7.907008 -0.7921289 3.887826 -1.6242304 10.454411 -1.2959833 1.5473814 -9.469677 4.054477 -1.0785599 2.939309 8.034664	(1S,2S,5S)-2-(4-glutaridylbenzyl)-5-phenylcyclohexan-1-ol is a gamma-aminobutyric acid (GABA)-based hapten where a 4-substituted benzoyl group is attached to nitrogen. It has a role as a hapten. It is a monocarboxylic acid, a member of cyclohexanols and a N-acyl-gamma-aminobutyric acid. It derives from a gamma-aminobutyric acid.
25271595	5.6518006 5.640593 -2.3024805 -4.774623 -5.5650015 -6.1054964 -6.0601425 -0.70833 0.4904103 9.605358 7.3905554 -8.482288 -1.4376177 12.628414 3.1248004 0.6030163 9.410738 -3.2292366 -10.754504 4.4299045 -7.0027447 -9.184834 -9.635708 -3.9467938 -9.285847 2.2651086 1.5647427 19.60386 -0.7101238 -5.9842854 2.0532856 1.6232489 -1.7950263 5.713921 14.075345 1.710243 -2.3002975 4.5975833 -4.9153256 0.097284414 -4.6272945 -0.15071431 10.817701 -2.6101177 -3.184151 -2.9167075 3.7661495 -0.2254296 -1.2566459 7.810595 6.40826 -4.448272 6.3387775 1.0008056 3.3025157 4.8217664 1.1083374 6.076173 -1.0928575 -2.5303507 5.9063563 -9.159466 -2.0881853 11.155844 -3.6956437 -1.1509811 3.6427615 2.6629312 3.3824596 -4.629487 -3.2124004 3.5906608 -7.776788 -1.3177776 4.5292397 -5.0803647 -3.6453588 12.601394 5.1749363 2.1558306 -4.5171614 -2.0962164 -2.1119041 8.111118 5.165328 -6.655932 5.697154 -5.3878517 15.18062 -5.8698635 3.7069342 -2.3904312 -0.69170666 0.6155747 -2.221947 5.2108397 -0.46148935 2.5034108 -3.3888407 -2.342452 2.806775 -9.400956 -9.966773 -0.36765176 4.4850483 5.464891 -7.9994497 -5.592861 -3.2886028 8.435444 -8.81935 2.9597487 1.1556964 -1.5224367 6.670598 -7.508108 -2.934214 1.0001854 7.358036 10.943853 5.28154 4.201995 -1.6913939 -0.78384185 7.1352954 -14.633031 11.227554 7.1388197 -6.214482 9.522038 5.5910153 1.5317802 -13.119591 3.5205123 10.868886 2.6712272 4.8612256 5.4400206 13.927561 9.838893 -9.743788 0.8982387 0.2776117 7.2849116 2.4499545 -10.449013 -7.169445 6.792938 -8.020626 0.9713574 -5.117339 -2.5853665 -11.00781 5.2755003 5.6387672 -3.1519794 7.459119 7.4692926 11.026094 -5.101518 -9.72709 2.6284773 -7.2020583 -7.1319623 -10.341501 -2.0877 8.609405 3.8339207 -4.980953 -0.9961267 0.040825382 7.5043483 1.027768 2.35057 -5.0936737 -4.2514887 2.6327534 11.742674 -4.557619 -0.06891611 -2.1665232 6.123745 -8.748015 -0.6960188 6.703168 1.1048468 -1.8279616 0.006438628 2.7067864 4.1618404 7.123623 9.771261 6.740944 -7.183062 1.9616095 3.4902294 8.648457 0.97489756 3.5848536 5.440932 4.4148283 1.06086 7.775235 8.933785 4.532551 4.791929 3.8991933 -3.0006795 1.0867287 5.585548 -0.784287 -1.1926519 -5.68718 -8.050188 2.2992318 2.845686 2.2963586 -4.424053 0.801216 0.393005 5.1771264 -3.4334846 -5.3669815 2.7375445 -2.1127388 -6.186384 -4.450019 1.467159 -0.7479862 6.0712614 0.52910876 -1.3382076 4.3619523 -2.869976 3.851815 2.4678998 5.1301937 -0.1934547 -2.227214 -10.265803 -7.1122794 -0.8250179 -3.9789898 1.6899896 -4.894436 1.8823438 -0.8801755 5.308004 -3.8146439 -2.6050718 3.9600458 2.0344505 -1.7726766 3.1511323 0.54769933 6.09404 6.2647605 -5.214718 -0.5648434 1.6581151 -7.7718916 -1.1347406 -5.186672 1.315708 -5.2048078 -1.7119911 3.545775 -0.61364365 7.200801 -0.53215617 -2.6375213 -2.8726683 -3.776055 8.32812 8.271432 0.5778134 -1.6098301 -1.2021747 -0.5544594 -7.0045166 -12.590324 -0.47131395 -1.1375027 0.07954961 3.3182092 -8.8930645 -11.372263 -1.9792588 12.906193 5.5554094 4.6005826 -0.32071847 13.914188 0.18823692 -3.769108 -15.0116005 1.1606452 -2.1107876 1.83874 6.7898283	4-hydroxymethylzymosterol is a 3beta-sterol that is zymosterol which carries a hyroxymethyl group at position 4. It has a role as a Saccharomyces cerevisiae metabolite. It is a primary alcohol, a 3beta-sterol and a cholestanoid. It derives from a zymosterol.
6959	0.786177 6.7497077 -0.5113809 -2.070015 1.6652083 -10.300714 -5.5072994 3.677462 -0.071291685 3.1118245 8.98517 -6.4658055 -0.7678741 3.0166533 3.3757124 -1.9856074 -2.3376343 -0.30963403 -6.8624997 4.1568313 -7.385745 -5.4583945 0.046706162 -4.3765717 -2.8689148 -1.2874314 -0.82670397 3.2988267 -4.0384684 -2.8907785 -4.237075 -2.0014355 1.4708979 3.2762952 -0.41646373 5.8256817 -0.9018263 5.46189 0.51234806 1.7691846 -2.922318 -2.1332414 0.801113 0.65903455 -1.4386898 1.7815067 7.367004 -3.7628174 -4.3879547 2.1057105 6.14991 0.327191 3.7299716 4.6122985 0.44511235 0.31581727 -1.8046472 -0.4515604 -5.8463454 -0.24171516 3.0496628 0.4474699 0.006090872 -2.037098 -1.0591055 2.8631473 3.511057 3.3594468 0.22446263 1.4105153 2.3940997 -3.6610804 1.8246535 1.9045182 -2.5669847 -5.2401414 -2.8191304 4.744188 9.961178 2.2713327 1.4149514 -7.076255 -2.437098 0.57486343 1.4668425 -3.895077 -3.0864365 2.110809 3.6931689 1.9755071 -0.17702834 -2.381441 -2.1881094 1.8730232 -1.1950231 1.9917123 6.2161136 -4.485055 -3.5925236 2.00238 -3.8890893 0.9837804 -4.1543717 -0.27480823 -1.6455691 -1.013537 -0.8668641 -5.1198726 5.022257 0.3009821 -10.286936 -0.92384136 0.2027911 -0.99457735 2.1032157 -1.2119242 -3.1337285 0.12548423 -0.12826492 6.542134 5.1443853 -0.97987634 -6.025782 -9.260089 6.909802 -1.7028086 5.5997615 3.0083194 -1.4540089 1.7327396 -0.9684958 -5.031469 -3.7141476 3.2023861 0.7771044 2.6996505 3.3168547 -8.647637 4.0760903 2.3484054 0.996781 -1.3855755 -0.8136864 2.7651477 9.5700865 -1.1355574 -1.6532673 7.517942 -1.3789731 -0.6373157 5.8358545 -4.6314645 -2.7484162 -4.1916294 0.54908276 1.4930329 3.9193766 -0.2112985 -0.49731565 0.4559672 -2.1203601 0.5035023 -6.029562 1.8376255 2.8971674 -3.1087556 6.394456 3.2452054 -6.6569624 -5.7745266 4.7116528 2.1325948 5.4184713 -4.718803 4.4580827 -0.07791939 10.064091 4.3975067 -3.4557836 1.6956043 1.8207759 2.248269 -5.4836063 -1.9001441 0.43737054 3.0339432 -4.916633 3.606322 0.8284262 -0.59129465 5.854581 4.3362865 0.2997796 -0.8763914 -8.2509365 -2.2061884 3.8243992 -0.8636334 -2.6604576 -1.9713567 -4.7204895 -8.311503 5.3435345 4.198203 1.1400877 0.8541289 1.1271163 -1.0443946 4.380536 6.7490096 -4.461906 5.3311415 -1.2689553 4.395776 2.8545418 -2.0114431 -0.21857078 -0.61949563 -2.8438523 -2.0152788 -0.0068719387 -3.7341945 -5.1285024 -2.3370697 -0.9873196 -3.5129595 10.284356 -3.9782712 3.6736412 -4.599736 0.62100863 9.1381035 1.9647413 0.9118196 0.5673417 0.8118895 -3.2676163 2.4493837 1.0282582 0.7417132 2.6643207 -5.228581 -3.6449113 1.8070614 0.32513663 -1.1367518 7.5337677 -0.45553932 -4.698339 2.7911222 -0.8867004 7.42228 6.740683 -2.7399006 -7.6697264 -3.4427586 4.01506 -4.8964825 1.3862731 -6.632178 2.9351556 -3.4031188 1.3259604 3.530199 -3.8960428 -2.8805034 -0.5698339 3.3792043 2.433743 4.632884 2.8464835 0.36893183 4.4496484 9.206201 10.518912 -3.0807877 5.844445 0.37650236 3.8635905 -1.866689 -7.435126 -4.4013567 -4.138537 4.2965636 6.898812 -4.0737543 3.7336545 -1.2406706 3.6985781 -0.05439078 7.9723015 0.96238226 4.397501 -4.296456 5.017872 -0.50917596 -0.54078853 -0.14103359 4.4996257 2.3406627	2,4-dinitrobenzenesulfonic acid is the arenesulfonic acid that is benzenesulfonic acid with two nitro substituents in the 2- and 4-positions. It is an arenesulfonic acid and a C-nitro compound. It is a conjugate acid of a 2,4-dinitrobenzenesulfonate.
443439	-1.9347826 4.1858916 -4.461426 1.8786597 -3.0172408 -0.6613965 -1.0505931 -1.0809271 0.059314758 0.48370296 -1.589093 -3.6715777 0.24113253 4.6525517 -1.7650344 0.015904099 1.5891144 0.60322344 -4.095894 0.962886 -3.2461517 -1.8011067 -1.1237378 -1.8831171 -3.063291 -0.119663194 -0.5388857 3.077866 -1.3703115 -1.4025857 -0.41634393 -1.5343176 0.046341628 3.696814 4.233034 1.399524 -1.8907667 -1.3903083 -3.1025732 0.26482108 2.4380848 -0.11891821 -0.80269855 -2.2650132 -2.8877318 -3.5767577 0.67950773 1.6737089 1.1939973 0.9988852 3.5994744 -0.7038863 1.7398628 2.9679995 -0.47706184 -0.05436313 1.1355287 -0.74141514 -0.40918016 -0.45741194 -0.6981794 -0.59707093 -0.04644078 3.777102 -1.7404803 0.7347172 3.5420933 4.713903 0.30386865 -0.7731993 0.13656174 3.5607634 -3.4144018 -3.7311492 1.105335 -2.9602609 -3.297352 4.9729433 4.3825593 5.1862636 0.52617335 -1.5020452 1.2087133 4.941321 0.23742478 -0.82325256 1.6478217 -0.47590774 5.1903415 -3.1485794 -1.6567917 -0.9591466 -0.4329567 1.5513306 -3.31889 3.8537455 0.68924874 0.9822384 -1.108612 -0.06729882 -0.4585203 -3.4393148 -4.16636 -0.066740334 4.06444 -0.4028679 -0.013523996 -1.0642918 -1.0189636 3.1829484 -1.6798912 -3.868979 -4.0674224 -0.6257865 2.4753225 -0.32357305 0.9845681 -1.5209104 2.581289 3.0798936 0.7605357 -0.81426334 -4.579385 -1.4871598 3.1927114 -3.7962832 6.0128884 0.5354279 0.9945055 3.428424 3.9032788 -3.5618856 -4.0223446 0.6246078 5.887266 -0.0990728 2.327243 1.6736988 2.8835335 3.2659228 -1.4952781 -2.6808991 -1.888157 3.4576173 3.7372594 -0.1757448 -1.0546058 2.3124225 -2.6279218 -1.7187206 -0.7075125 -1.0394857 -9.748905 2.464394 1.8348653 -3.7883677 3.5225873 1.6893554 0.715682 -3.9903245 0.54501 2.1643066 -4.9140816 -1.3520914 0.39655325 -1.1408849 3.9300802 2.7043865 -1.0015329 -3.2861257 -2.785259 2.50864 1.8408333 -1.8253477 -0.43734878 -3.5798118 1.4740044 3.9091847 -0.09528962 1.93136 -0.053128958 0.45680416 -0.8037294 -2.7058244 3.2067242 -3.6012797 -2.870719 3.749235 3.8478293 -0.22010279 3.8040154 3.7628942 1.3127387 -2.1076589 -1.4880311 0.019838534 3.0861115 0.085807115 0.28723073 0.6800401 -0.4409852 -3.3429468 2.080249 3.8788044 -0.39540738 0.9541749 1.5924882 -4.383818 1.675605 0.0765464 2.8588784 1.7357224 0.99477565 -0.19867745 2.711693 0.89566255 1.2415123 -0.33960634 -0.7973955 -0.33552983 1.3405123 -5.27022 -1.1262672 -0.97817314 -5.6942387 -2.07334 0.5551049 -1.8795536 -1.497309 -0.4271242 0.34637946 2.3248873 2.4608016 -1.7571232 1.839025 -1.3087085 2.2217255 -0.216794 2.217839 -2.1091652 -0.14850968 -2.393434 -0.14803416 -0.26899323 -0.50658995 -2.3353689 0.53500664 -0.4917672 -0.15601605 -0.5407868 4.5912294 1.5756166 -1.8413959 1.6191392 -0.85645694 1.9054309 2.770427 -2.1148844 -0.20766409 -0.24446362 -0.85939646 -1.1902351 -5.3336368 0.2409029 -3.672242 1.0164005 0.8795135 0.45348147 0.9966843 1.762807 -0.07651967 -2.1198366 -2.224749 2.5307868 1.1106423 -2.3148463 3.0520716 2.7033281 -0.059429348 -4.512787 -6.7822237 -1.6802305 -2.5796187 3.1638718 2.9124103 -2.4429884 -3.6395092 0.73180217 3.668436 0.0059229247 -0.4886729 -1.2432964 5.579373 -1.9771447 -0.3493003 -3.4162836 1.6086454 -1.8752326 -2.0379424 1.4616623	Cyclo(DeltaAla-L-Val) is a 2,5-diketopiperazine where the substituents are methylidene and (S)-isopropyl at positions 3 and 6 respectively. It has a role as a metabolite.
72551543	8.823093 28.345087 5.1878076 -10.94451 5.4743257 -29.352036 -8.5097885 14.715176 -4.861577 20.131569 27.301788 -19.847944 2.7275345 11.06285 8.296177 -10.11012 12.268 5.2594614 -43.69497 17.32794 -19.594004 -18.227789 -17.137228 -23.527758 -21.579231 11.484361 6.205276 28.142067 -10.98665 -18.557777 0.77429616 -5.388391 -1.6504799 18.950233 32.650894 14.93746 3.987421 26.751343 -0.38828227 7.7454667 -9.83602 -8.178288 -7.948998 -8.708541 -26.681953 2.7684195 7.098173 2.191435 -5.0439286 14.96378 27.946358 6.089504 18.963036 15.766043 20.462358 -10.724023 1.0387422 1.5723354 -7.71328 -17.714384 5.245547 -21.831745 11.162929 28.19869 -1.788538 -0.033538587 8.208855 1.4661834 9.265839 -6.4493885 5.0058613 5.2135777 -23.901678 11.08242 -1.3473594 7.543669 -20.08373 18.089935 10.247489 8.917382 -12.318031 -7.3201604 2.6978528 19.958403 4.6268992 -4.2799115 11.234889 5.197312 26.735119 -18.629667 -2.230202 0.40634105 15.469306 0.11143477 -8.461078 -1.2363013 12.233357 -1.4015416 7.190698 7.1375127 14.552408 10.135502 -17.095652 -3.3383365 -7.8417153 3.159635 -0.07402524 2.5849466 11.59829 28.71209 -22.511236 -3.620618 -23.028416 -7.814038 12.736454 -0.6163263 -11.863255 10.631605 19.58208 21.556723 30.45019 -0.5994372 -20.935549 0.7945983 20.787188 -39.069885 37.436356 28.716316 -10.855125 30.858446 22.522839 -6.775352 -21.989815 21.523003 34.52473 -5.3612165 10.919399 0.13848913 37.018192 19.991003 -4.5767717 -6.0876145 8.046506 20.6271 35.29371 -36.46455 -9.851518 35.11136 -31.158895 2.5911322 15.027854 -2.3367324 -33.45628 6.824026 -10.269139 7.5702357 19.115807 28.870934 36.849636 -15.14858 -23.124866 6.992257 -22.904963 -14.105295 18.244753 -8.965019 31.79728 21.057343 -17.731169 2.9712086 5.8651147 18.700687 12.153604 -2.8393667 1.6196094 -3.2878633 35.343075 11.594721 -8.88384 -8.648626 1.2797384 0.4392879 -10.744287 -2.4279525 22.797337 3.67043 -5.8674693 -6.304373 8.166354 5.214857 16.87354 21.53109 4.1955585 -6.4220076 -1.28551 14.244664 9.043137 0.06211338 3.270531 1.0197141 -6.6565585 -8.213057 14.327357 14.381673 7.90982 -2.1791089 2.8260198 -9.903108 15.044545 9.903325 1.4268509 7.7802587 8.230355 -5.3639336 4.0983596 8.562599 -3.3476994 1.1018988 17.727688 -6.886481 -7.8224363 1.3454347 -12.87347 11.348559 -32.542572 -4.716802 -15.083221 -0.1851244 -3.1323538 3.9526255 5.524476 14.162044 -7.1260743 -10.893158 3.0208573 1.8446274 27.505465 -6.707084 -12.348962 -12.117281 3.066437 -1.227134 0.88644606 -7.910683 12.380087 3.7115245 -2.309808 -8.702672 -8.089252 11.782997 23.249958 10.6200285 4.1078033 3.4526484 1.7440829 2.1300502 14.370393 -22.456429 -14.84864 -7.5484853 1.6287081 -13.667704 -8.588532 -6.89182 8.699997 -1.6401817 16.25375 -1.4857044 17.743853 -8.798126 -4.9365454 3.5680878 10.474095 -0.82140744 19.886995 19.118763 -4.2943387 -11.091213 8.815075 -3.0035312 -5.529108 0.8333208 -11.15365 4.2597613 19.607315 -1.2592468 1.2424753 -11.410674 15.361421 1.8145882 16.796963 -2.9226985 19.833395 -7.7417216 6.621434 -18.854652 -0.16676494 9.530281 6.536748 8.529957	(3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoic acid. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA, a (R)-3-hydroxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA(4-).
14463	-0.6408108 3.1620502 -1.1349733 -1.7745501 -2.350944 -5.3743253 -0.27966362 1.1978679 -1.1055291 0.09206159 1.9431309 -4.384123 0.1244328 -0.5802725 -1.1973472 -0.30390075 -0.7559291 -0.5820985 -5.9309416 3.1037607 -3.0523577 -4.091423 -0.9051793 -3.0241158 -1.7864237 0.8579057 0.6961896 1.0482975 -1.35822 -2.9362438 -0.22013983 -1.4860842 1.0863552 3.2338035 1.6813686 2.8868935 -1.3769953 2.1735168 0.11996755 4.202775 -2.4417698 1.1488794 -1.0147834 -0.9055657 -3.0255845 1.0865301 -0.24890593 1.1635017 -2.3372116 2.366121 2.6957653 1.539171 -0.8137748 1.6379148 2.3090103 0.9422104 0.418183 1.345104 0.29457715 -1.6381087 -0.6424664 -3.033821 2.5465417 3.7652874 -3.094767 2.0962174 3.0234644 1.6659307 -0.56743705 1.2040224 1.8772283 2.9969664 -2.7059858 -0.7010838 -1.8042682 -1.2761153 -2.1400352 0.49628413 0.100053936 3.3358557 -2.9768906 -2.3689537 -0.44022465 2.5215466 1.4332582 -3.3663201 -0.9639733 2.4458175 2.6706624 0.53281915 -0.5979561 -1.5325485 -0.8410003 2.766327 -0.41936085 2.3809485 0.5358068 -0.7697207 -2.816175 -0.08491734 2.386122 -0.04346118 -2.1462843 -2.530175 -0.043912545 -1.9526514 -2.6008413 1.6090181 -1.2911553 0.24110556 -0.38201752 -2.6254482 -1.8840234 0.13616154 0.8232529 -0.9087132 0.8156602 2.4481494 1.5933645 2.2649574 -0.02312608 0.37293392 -3.2858877 -1.1357805 0.12374951 -0.84097695 3.6656995 4.3873296 -1.7617425 -0.8267568 2.8089337 1.6970199 -2.940446 1.6278653 3.954201 -0.37619823 -1.1457292 -0.03350866 6.319881 -0.6217891 -0.68738616 -0.07282242 -0.07873669 2.3074794 5.393962 -5.079443 -2.0443797 2.1773317 -0.4924085 0.701405 0.6910436 -0.6878933 -3.5779245 0.97075033 1.3375666 1.8611155 4.5224586 1.8892028 1.9242758 -0.7148525 -2.904494 0.28247675 -0.33991647 -2.035969 -0.09564756 -2.932259 5.959998 1.4766227 -1.3906083 -0.35690388 -1.059238 2.2943225 2.1048841 0.13251951 -0.9897388 -0.17504407 6.516372 3.6772194 -3.0315201 -4.2553163 1.4315419 -2.3039691 -4.647756 0.8706917 2.710723 1.7822921 -1.4894551 -0.7223524 2.6047478 1.3397893 3.4317513 2.962601 2.3670309 -2.3640516 -0.55061156 1.0685446 2.2322705 1.1385989 0.09968435 -1.9861975 -2.7606196 0.6627054 1.1123235 1.3928967 0.3800298 -0.7309343 1.8265398 0.3890099 2.7920375 1.5830029 2.124589 -0.008272439 -0.3628655 0.9908496 2.3911452 1.0750155 -3.173037 -0.4694925 3.4417713 -0.34324676 -1.2596067 1.1968024 -2.0488183 2.4899983 -5.0339766 -0.007129103 -2.7744386 2.0754712 -2.6238317 2.4089491 0.84337187 3.216629 -2.6460145 -0.5255479 0.8475115 -0.24663426 1.098474 -0.44397092 -1.5021782 -1.4012626 -0.44217572 0.32914507 0.094681844 0.6521667 1.3080597 -2.4842489 -1.4979527 -0.97454774 -2.0766377 0.02409248 3.319257 1.4268116 -1.7821367 2.3520904 -1.1475786 0.396082 1.9705127 -1.9875635 0.9590611 1.4910483 0.07058808 -2.878215 -0.14508812 -0.52577573 0.08657431 0.43334424 3.1879377 -0.0100714415 2.2942452 -2.7576632 -0.2146104 0.1662764 0.29785997 1.9400017 3.558053 1.3047653 -0.75220525 -1.7128475 -1.275365 -1.0698773 -1.8897551 -0.7168491 1.0737896 0.8336933 3.3475013 -1.4734175 0.24096677 0.83746547 1.6560495 0.1191653 4.565213 -2.7960904 2.7139938 -3.2639737 -1.7906094 -3.6153753 -0.82915914 -0.20340489 3.154755 1.4982988	(3R)-3-hydroxy-L-aspartic acid is a 3-hydroxy-L-aspartic acid. It is a conjugate acid of a (3R)-3-hydroxy-L-aspartate(1-) and a (3R)-3-hydroxy-L-aspartate(2-). It is an enantiomer of a (3S)-3-hydroxy-D-aspartic acid.
11583939	1.0071292 9.034023 -5.035483 -2.0826273 -1.1500798 -9.563104 -9.627717 1.2743732 -0.15822318 11.173571 8.603094 -8.098519 -1.3429546 16.163637 8.957143 0.35188818 11.492978 -1.8464096 -17.254532 8.419755 -7.0629807 -13.331672 -7.8178406 -1.8406087 -6.0750866 4.1865587 -3.1478353 14.868432 0.6162347 -11.263165 2.8502724 -0.43483913 0.86729896 10.499159 10.968916 1.52683 -0.1729812 7.6942606 -3.8914316 -1.2093467 -7.8132744 5.469598 14.205384 -4.739396 -1.3896034 -3.7736979 6.6988354 -5.3334856 -3.7720888 6.8737154 10.050985 -8.054292 10.216152 0.5481899 2.2604198 7.2017784 -5.0537353 3.6558135 -6.04088 -1.0843964 4.729328 -5.746811 -4.1645217 13.632391 -6.2106414 -2.8514903 1.0210097 3.6093774 -0.521771 -4.156641 -4.93573 3.1814485 -6.6207423 0.0975093 2.901613 -2.66243 -5.429211 13.406566 8.849153 8.805156 -0.41747028 -2.5183427 2.3162463 5.543417 1.0949552 -3.18059 6.5951405 -6.284212 13.432478 -5.524918 0.62875444 -4.1840153 -5.3089266 1.1714314 -2.8290005 4.656802 -1.0262233 3.8518114 -6.4228086 -4.9674826 -2.2550194 -12.228693 -9.126498 -0.5386647 10.457867 5.614397 -3.3919077 -10.994429 -3.1127121 6.205683 -11.40952 1.3326015 -0.33923268 -5.2969737 14.125061 -6.9992595 2.1274343 1.7675539 5.8821235 10.391533 5.766634 1.4085261 -7.7552996 -2.5306623 14.712964 -16.357632 12.56927 8.70027 -4.049579 7.785604 5.1065536 4.2882767 -14.957759 4.1062193 16.118547 7.483168 3.450533 -4.514052 7.6197276 11.466594 -4.7737246 0.56561744 1.0013478 5.316991 7.499303 -7.1951747 -5.081122 4.294378 -11.271909 0.7573276 5.385535 -4.610021 -15.125948 4.2423744 1.3581424 -3.8802142 8.421391 1.5983425 5.9409037 -10.692235 -4.1625023 2.0591092 -9.671004 -2.140053 -3.4864974 -3.4277616 16.692091 5.5994706 -9.235494 -6.1701484 1.2852863 2.9768174 7.013364 0.5244281 1.3050072 -6.2358317 1.4668643 4.720423 -5.5228424 5.0464096 -1.0186841 2.8717692 -12.171361 -1.9420029 7.0761456 -2.5699983 -8.929096 3.5752137 -2.1578798 -0.4615685 13.04896 1.3080189 2.8873234 -2.0201292 0.5297609 -1.8061163 8.679363 -2.3855066 -0.21789083 2.4193788 7.0973945 -7.965832 4.542915 7.7541795 4.63048 6.8733053 4.765902 -1.3865294 7.4851933 8.266323 0.8960235 5.813745 -0.9808381 -4.0187697 5.523358 4.6942725 -0.567315 2.4518373 -2.2611618 -1.6289086 5.394089 -14.319701 -7.652336 -1.6888282 -3.4090269 -8.818444 1.8405677 -0.8835679 4.078581 0.030762479 1.2921492 7.335977 6.995489 -3.9610178 -0.9443198 5.0680647 -0.72713983 0.010353446 -1.4920115 -9.496245 -5.3539762 -3.9296472 -9.074389 2.1407866 -5.123924 -3.2452343 3.2953413 4.4190583 -7.087869 -4.9742937 4.5962443 4.2883267 -0.06709269 3.090017 -0.7964237 7.286981 7.532999 -7.1766686 0.9078362 -3.4012806 -8.187979 0.21864954 -7.237383 3.55174 -8.60852 -4.5434766 1.5577333 -1.0431716 4.880789 4.9725184 1.4272867 -2.0539083 -2.5805857 14.285415 14.927486 -4.3229747 1.5034449 6.2037983 0.08038309 -4.606109 -13.783879 -9.370532 -2.5616808 9.455807 3.3551772 -9.391983 -4.941228 -2.6032057 10.141407 3.9806285 2.920623 -1.6637629 16.091797 2.5500154 -2.1690881 -14.293164 5.834595 -2.3191328 4.0262475 7.3659816	Cortistatin C is a member of the class of cortistatins that is cortistatin A in which the hydrogens at position 16 have been replaced by an oxo group. It is a member of cortistatins, a diol, a cyclic ketone and a secondary alcohol. It derives from a cortistatin B.
5315659	-0.49181676 0.9120204 -0.89106625 -6.4351993 -1.389018 -3.8668706 -3.890246 3.367366 -3.3209178 4.4461 7.0347147 -7.500671 4.6371875 6.794347 5.0914865 -3.2353075 4.2179604 0.49735582 -10.72476 -2.3423772 -1.9984775 -5.6372056 -0.64258194 -9.749338 -0.46556604 -0.4277801 1.9286202 11.638479 -4.821453 -3.3374753 -1.1115588 -1.482412 2.1466184 2.4747214 4.2561493 4.763479 -0.38743943 4.8897214 0.6883735 -0.37421054 1.6406841 -3.599552 0.13253605 -7.4112854 -3.7273252 0.51161015 3.5527654 -0.9896985 1.8271182 7.493969 5.6571517 -1.0057219 5.427555 7.2145166 1.8243176 -0.8024837 -4.3292146 -3.742632 -1.5935053 -4.0098963 0.039633095 -5.956574 -0.003630273 8.373402 -0.42159343 0.7023612 1.4889622 -1.655756 3.2284923 2.1460838 4.12326 -0.2156214 -6.4870763 1.7831109 -2.5921617 -1.8432004 -4.934913 6.2058005 5.5263968 0.31145304 -2.7299838 -1.4431223 -1.265522 2.8658102 2.0718682 -0.40778232 0.93534994 -2.2602453 8.259231 -2.8071024 -0.4937638 0.84310734 4.9788623 -0.7371674 1.4363168 0.9239642 3.3693922 0.85367036 0.12064217 0.3519743 3.3256357 -3.1139624 -7.369588 -2.5649707 -1.335054 4.089602 0.32080495 -1.5210636 3.4349365 1.7648757 -3.6756725 0.79687214 -7.776784 -2.0115833 1.1370183 -4.784299 -0.5271011 1.5452162 4.5348206 9.886646 7.424282 1.688993 1.1336571 0.35514015 4.4986143 -11.479938 6.0287232 7.279208 -1.7795217 5.058451 5.8562164 -1.4567297 -9.01388 2.5920255 9.745821 1.8263919 -1.1446558 1.4690535 13.318784 7.28986 -7.551896 -0.67974025 -2.159844 5.2767487 7.663 -16.170725 -2.6344788 1.7722951 -10.065499 3.0474946 0.99197847 -1.5888696 -13.988621 4.6464663 -0.8764795 0.9438295 6.0023856 7.721934 8.504232 -6.0323634 -9.063205 2.7341213 -1.6863966 -7.6054916 6.0787 -1.2715012 5.1072226 7.3761797 -4.0967555 0.70816505 2.298676 7.8679886 2.0204513 2.0322702 -2.7989166 -1.9789892 9.18201 5.687459 -6.799673 -3.5012364 3.005904 -0.7588814 -8.481696 -2.3124013 7.399695 0.29076362 -4.948685 2.054692 0.77788687 3.6180496 2.8676584 7.695733 1.7281913 -1.1223288 -1.5511837 1.2451475 4.408208 0.338097 1.7288318 1.4609103 -0.20389655 -3.6503782 3.2694244 3.3809478 -2.900296 -2.6011124 0.95551443 -3.2784338 2.8046358 0.8914345 -5.0777273 4.298545 2.0684905 -6.430954 3.5556655 -0.95148003 -0.20615453 0.4404568 4.069837 -2.8421953 0.043469444 1.8120054 -6.400131 3.2340722 -11.361183 2.6853707 0.4605458 -0.5219118 -1.1116496 -1.1840113 2.3472772 4.3469195 -1.3351998 -5.201077 0.37819722 1.2013651 2.2919154 -2.1530187 -2.0932114 -3.8252137 -0.00031227618 -0.4393895 -0.42615432 -1.9598055 0.42227364 1.6646633 2.049264 -0.14709234 -3.047365 5.2034035 2.7530482 2.7700598 0.66733646 1.6082748 -0.74795115 -3.3104205 4.0018516 -6.3529215 -1.8208132 -4.5728335 0.23036407 -7.7987604 -5.549774 0.9436423 -2.9695907 4.5601788 2.2902143 1.221288 4.2714086 1.6446894 -1.4368904 -3.8555956 1.9966136 7.6263657 3.2352695 2.2133062 0.5513048 3.7653067 4.643259 -0.98357093 -9.837999 1.525356 -6.089411 0.9660051 7.5153275 -2.3256092 2.1460524 -0.6887914 9.010693 4.6924815 5.858759 3.0421057 6.0754285 0.551689 0.88640356 -5.9312186 2.9665725 0.09685459 2.3627613 2.977574	Cannabigerol is a member of the class of resorcinols that is resorcinol which is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2 and by a pentyl group at position 5. It is a natural product found in Cannabis sativa and Helichrysum species. It has a role as an appetite enhancer, a plant metabolite, a cannabinoid receptor agonist, an anti-inflammatory agent, an antibacterial agent, a neuroprotective agent and an antioxidant. It is a phytocannabinoid and a member of resorcinols.
9548796	7.417401 6.006956 -0.48091277 -5.60859 -3.9979403 -9.017724 -4.3724647 2.6668723 1.0910723 10.100389 6.549548 -7.818377 -1.5937932 6.4509797 0.36915538 -0.57861364 9.491138 -3.4339147 -11.386711 7.283862 -10.499695 -11.6981 -10.260604 -5.21545 -10.224862 5.7929163 5.4633183 16.431965 -1.8963559 -9.443323 0.10677251 0.17403665 -1.6322292 9.310408 12.906847 0.7612745 -2.064616 7.7960362 -5.742 4.735831 -8.721201 -0.36892712 10.687435 0.34943372 -5.436962 -1.3911706 2.8930678 -0.103489995 -2.9864423 7.821986 7.1575537 -3.6707208 7.762803 -0.20439972 5.485751 4.8227673 2.3290806 7.0105405 -1.7998086 -1.4671512 7.051956 -8.17862 -0.8134368 11.832256 -4.741314 -2.5054858 4.0312023 4.76615 3.550745 -5.8784275 -4.483898 5.0324326 -9.183854 0.6993003 2.2076092 -6.5943217 -5.212261 7.9551125 3.4068892 4.411943 -5.737116 -5.1030307 -2.963717 9.020685 3.9354217 -8.724983 5.3254733 -2.097553 12.758012 -4.7622657 4.3605576 -0.19052966 -3.2811682 4.171433 -3.4744499 5.408081 0.30314985 0.16032523 -4.2916374 -2.8352058 3.1521516 -6.8809857 -10.562222 -0.40987146 5.5525036 4.401435 -9.813385 -7.724423 -6.044973 10.487467 -11.21737 2.397993 4.5302 0.14563173 8.362746 -7.733401 -0.15084457 1.0884995 6.4939375 9.326766 6.5348043 2.1179352 -6.2587714 -2.936665 6.8085766 -13.251467 12.320095 6.817159 -6.414132 8.778251 6.325868 1.7718742 -11.273586 4.3235135 9.797523 1.0266106 6.4290767 2.9766517 13.377324 7.538986 -6.7306757 1.0416359 2.4337611 7.3358707 4.0439787 -6.8343825 -7.2974806 8.7299385 -6.714703 1.1749624 -1.5627965 -1.1316662 -7.968685 1.8372515 4.389624 -2.7071424 10.584535 6.5664783 9.96153 -3.9894574 -13.185206 1.6459501 -8.520934 -5.9470096 -10.935917 -5.489326 11.881157 4.391198 -8.792644 -2.3626702 -1.9260013 5.045238 2.3790865 2.8263772 -2.7776923 -3.9289827 3.9255328 12.8692255 -4.544977 -1.2585435 -0.76315355 6.0497236 -8.062978 2.5449271 6.412172 1.0341631 -0.6965322 -2.2436926 3.611754 5.9264874 9.986433 10.139564 4.6349797 -7.2878413 0.37227347 4.5286207 7.288526 3.1464005 3.4783869 3.4592016 2.0610952 1.784478 7.9327908 9.482087 4.1854577 3.8247292 3.9985569 1.0418057 2.8763838 7.777933 1.0927297 -2.5526702 -6.9294868 -6.6732273 2.1128523 3.5425167 -1.2986188 -5.7197857 -0.14416626 -0.24608266 4.6206636 -4.5405874 -5.4160814 2.8461006 -2.4400759 -7.9698014 -5.81303 2.8140275 -3.0141118 6.965031 -0.0014309362 -1.6971861 0.8458727 -0.58122283 3.0794497 4.09647 7.611375 0.22687195 -0.8602209 -7.8621135 -4.6973715 -1.1375726 -4.2326694 2.044836 -2.961453 -0.97929263 -1.7753884 4.8663797 -3.9421093 -5.0659847 7.6747675 1.7129378 -3.4371629 4.2293115 -0.47927082 8.101552 8.062685 -6.314223 -0.6976296 2.0399854 -4.999147 -1.1260966 -3.925936 0.43123874 -3.8212032 -2.550028 2.604552 -2.0891793 8.659407 -2.2551043 -3.5855935 -1.2381885 -0.37807477 6.790621 11.234689 0.008757949 -1.0436836 -4.153599 -2.9961119 -6.768501 -8.740655 -3.3263924 1.8764843 -0.9950812 3.2851806 -9.13041 -11.631771 -2.9992313 11.662863 2.5917723 6.7013516 -2.943419 15.150526 -0.384711 -4.6662445 -15.341654 1.7427241 -2.1048293 5.0758443 6.136219	Glycochenodeoxycholate is a N-acylglycinate that is the conjugate base of glycochenodeoxycholic acid. It has a role as a human metabolite. It is a N-acylglycinate and a cholanic acid conjugate anion. It is a conjugate base of a glycochenodeoxycholic acid.
5017585	-3.3174222 4.1412396 -6.7223067 -2.3025255 0.3138866 -13.299527 -9.404039 5.7123947 -3.780408 7.785969 10.400816 -11.914088 -0.7388146 7.842904 5.514328 -6.327764 0.0024857055 0.010740057 -15.097812 5.6319404 -10.491403 -3.0315657 -1.4097371 -7.568753 1.3710634 -4.162015 0.09401612 7.1217885 -9.368858 -7.733229 -5.655268 -3.0346885 1.7017365 7.838676 -1.9000975 6.95098 -0.053611957 3.5472708 -0.6454575 1.0386543 -3.8122773 2.4955642 3.4728882 1.3992071 -5.992188 -1.7337818 13.414414 -7.7307086 -7.826162 4.4649863 10.433671 3.1989832 7.4508686 7.168547 -1.501108 1.9719372 -9.117366 -4.585692 -7.857953 -1.6379696 5.6240106 -0.5945668 -2.6928725 -2.3559449 -6.4745016 3.9500897 3.2473714 3.7571619 -1.1786435 4.7640676 4.6212826 -2.526646 -2.2719414 -0.09707084 -5.2552147 -6.1351066 -8.208611 6.663802 13.299461 12.908923 3.8413408 -9.99884 -1.6000291 3.1200376 -3.4513187 -1.8809702 -2.1785333 4.4891562 8.880007 -1.5998303 -1.4010625 -6.096252 -6.1888323 3.3852618 -1.654927 4.1782584 9.276338 -5.4309673 -8.18175 3.5584908 -7.940609 -1.7669175 -11.015946 0.6016476 6.3053126 -1.2306253 -0.83934724 -7.4562573 2.1804576 4.0768933 -12.959568 -0.92090976 -3.6455588 -6.036292 9.284347 -0.28049535 6.8015037 0.4433593 -0.76009005 11.525851 5.234141 -5.6063814 -8.968095 -8.828306 10.23536 -3.2410243 9.488347 5.335602 3.676879 5.3339396 6.970323 -0.8116061 -6.7690415 4.6869125 5.1178555 0.17368858 4.4772916 -8.7596 2.9386778 6.5175924 -4.7094154 -2.4347546 0.5053459 2.0286012 17.238226 -1.8133276 -5.780704 7.690279 -5.058218 -2.1180902 12.871414 -10.276479 -7.564482 -4.2002535 -1.049126 -1.393099 5.479876 -1.289045 0.22868113 -3.1267903 -1.0314333 -0.98372453 -10.837621 2.2655826 7.819418 -8.588196 13.933748 3.3679128 -8.236059 -6.1596694 4.880055 -0.8722641 10.883661 -1.0861323 3.5099776 -1.3317946 10.2457 4.975019 -4.575123 0.23248732 8.014234 6.0226846 -5.9023266 -3.1905866 2.6219065 1.9817979 -7.5703464 6.4674788 0.5760504 -0.44272926 13.7001505 2.254165 3.3782337 1.179424 -10.046718 -4.2141557 5.677255 0.5455152 -2.0201437 -3.682837 -3.5930834 -19.985373 4.865689 8.887578 3.576355 5.6471605 2.9603047 -3.2176194 12.051088 8.416339 -5.6144686 9.314664 2.3768733 7.16813 6.867204 2.4941502 -1.6512445 1.5380567 -4.5988016 -4.735014 -0.36804175 -14.299241 -10.434732 -1.9372845 -8.310817 -3.5026526 11.059704 -3.4525096 3.5691483 -3.8003604 2.4117777 14.755272 1.0552052 0.31688887 -2.8352752 1.3231863 -1.1850597 -0.5729475 0.23732358 -1.9427795 2.6864407 -10.406785 -5.580111 0.9819508 -3.2289286 -2.946333 12.137719 -1.097909 -5.322462 2.637126 2.5678728 10.018644 6.521246 -0.8152189 -10.841871 0.9578824 3.2394123 -5.450278 2.0252998 -7.8455167 2.4989035 -6.122551 -3.4189367 5.3524795 -8.96498 -3.604052 -4.4105816 6.591658 0.5919127 8.888171 3.4615757 -3.0740511 2.212244 16.58226 15.025263 -7.619344 6.720569 4.6559453 2.469971 -2.3870332 -11.398785 -10.655438 -6.862984 9.396171 11.719679 -8.163774 9.281206 -1.7096308 7.6548176 1.0928648 8.663118 -2.2946897 11.488526 -4.360222 2.0101802 -5.6909037 0.6196049 4.13785 6.5133348 5.388835	Tartrazine(3-) is an organosulfonate oxoanion which is also a monocarboxylic acid anion obtained by deprotonation of the sulfo and carboxy groups of tartrazine acid. It is a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a tartrazine acid.
86583480	2.0913029 5.2292027 1.9884799 -5.8500304 -1.4081304 -5.673211 -3.7341318 4.4964657 -5.6701293 4.29485 6.1829123 -8.0485735 1.1087726 -0.5107709 -1.1893936 -3.9217734 -0.5505867 2.883922 -9.042334 0.9038006 -6.077221 -4.705268 -1.0803239 -10.532376 -3.0792983 6.8812447 2.1629436 7.782014 -4.828619 -7.141551 -0.50744843 -6.0337353 -1.7208773 5.8756294 7.4511657 5.59312 -2.9944806 10.201797 -2.995401 7.2063127 -2.2481298 -7.2333736 -0.40197435 -1.7961735 -8.387357 1.7823986 -1.4548732 2.923925 -1.9217054 5.605932 7.0012846 3.1640468 5.776429 5.958868 4.175349 -4.4065 2.5814176 -0.3381102 -0.4515087 -3.1109943 -0.5936773 -9.308107 1.6656219 10.086793 3.3274624 0.26075023 1.7399247 -1.2098672 2.2411938 -3.253739 2.001513 0.7397225 -5.1069407 2.8613513 -3.2060387 1.2125134 -2.0237405 4.838195 1.7881678 1.1795734 -5.328512 -2.7687664 1.1827857 6.0183744 2.4942648 -2.3619833 2.448677 3.2820544 9.226607 -4.0062284 1.4865587 3.206819 4.337501 -0.8710738 0.4784013 2.0553572 0.47406286 0.57802516 1.8178582 4.1596413 4.7337313 2.393148 -5.3337007 -2.974345 -6.0947886 2.6374352 -0.9111931 2.327513 2.7129924 6.399039 -4.3071084 1.5086361 -8.582375 -2.3496127 1.3028256 -0.59173137 -2.6265874 3.722465 5.543804 8.15715 9.780006 2.6512246 -4.246869 0.039235372 3.113001 -10.912826 6.427764 10.716531 -1.7466866 5.3089166 9.592854 -4.3404303 -4.3307614 2.830794 6.508355 -3.1282294 2.2483616 1.2080873 12.932781 -0.22512625 -4.7832065 0.33512563 0.97834194 5.6798334 8.991988 -12.791407 -2.7025363 7.3742785 -5.625754 1.2235022 0.48597866 -0.52944076 -9.160143 2.420419 -1.9459482 1.8559861 4.4829655 8.171532 11.804794 -1.2201349 -9.543982 3.3099215 -3.029147 -6.698822 5.9446964 -0.010887473 4.8613653 6.184986 -3.3679385 6.771696 1.823221 8.394802 -0.49733844 0.65638006 -2.3353713 0.48240405 11.396025 6.00063 -7.708986 -10.643153 1.2301745 0.8253225 -5.4956985 2.3695996 6.431386 2.3980064 -2.287692 0.46755162 4.9995255 7.8426623 2.7968755 10.990751 -1.8211665 -1.7697436 0.22378838 3.1417203 2.4423375 5.288308 3.1460912 0.20191498 -3.8530037 1.0769045 3.6248128 2.516653 2.8256612 -5.3614187 0.012785975 -0.71567976 1.8486222 0.29278016 -1.2707994 -0.30081093 4.0700665 -6.131041 1.5238967 -0.9236589 -4.9751935 -3.048875 6.8771796 -3.4358897 -2.566343 4.9141264 -3.7325642 4.6090646 -14.625893 1.6836184 -4.50539 0.78802925 -6.312712 5.866186 1.1893193 1.4820514 -3.8343341 -3.5209184 3.4608915 -1.5190217 9.027637 -1.1375902 -4.70752 -1.6374459 -0.6820018 -2.1757774 2.0201907 -2.901566 4.7009397 2.771216 -0.3961655 -1.1729146 -3.906585 6.5965567 7.2694383 0.6256085 -0.9062913 4.184223 1.2357022 -3.2300837 6.716624 -4.6610484 -6.013725 -3.181041 3.681804 -5.0349946 -1.1743176 -3.3193564 3.0837865 2.4502635 2.5865102 -4.404643 7.699876 -3.654869 -2.8914819 -2.3539436 0.29684913 2.3374848 2.5931575 9.440236 -1.8806539 -2.6756895 4.5780096 -3.2975557 -5.38794 1.8933029 -2.0743496 -1.1438786 8.783898 3.532246 0.081925705 -1.3531282 6.912775 4.837763 7.6511006 2.0336866 6.4548864 -3.2871764 1.4727578 -6.311296 2.0375597 0.9703673 3.6985486 4.1441684	9,10-DiHOME(1-) is a monounsaturated fatty acid anion that is the conjugate base of 9,10-DiHOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a 9,10-DiHOME.
91666439	12.598316 25.664654 8.082795 -11.510874 4.766466 -26.668985 -9.986692 15.961606 -4.253391 19.869255 28.944118 -17.071064 3.6390252 9.429692 7.9929147 -13.686204 10.263636 4.6543083 -39.201244 13.704204 -20.211628 -18.50932 -17.319183 -21.91097 -21.203604 10.740514 6.702883 25.714945 -11.8514385 -19.223564 -1.4846483 -6.387467 -2.033842 17.119703 30.555574 14.139378 4.5197906 23.890448 0.6701409 8.737704 -10.587045 -8.574608 -5.1563144 -8.329088 -21.629848 5.185694 8.496845 -0.035249945 -6.7803154 8.012879 28.818684 4.3284683 18.658024 14.658527 18.700397 -10.091753 0.6099455 -1.2285738 -7.987364 -15.228388 6.5782638 -18.076843 6.458295 21.609745 0.08451982 0.6703857 9.35533 1.1487963 9.120895 -8.503636 5.344852 4.0582347 -22.134119 7.2443357 -2.690798 5.7804933 -20.88558 14.279117 9.550976 8.228466 -10.650539 -8.845005 1.1887217 17.152119 4.047143 -2.9228332 9.461833 6.6892967 23.213696 -14.909025 -1.4614952 1.7992666 13.297175 -0.011457562 -10.539056 0.027951345 13.43565 -1.0668873 6.1055803 6.7137337 12.86125 9.022534 -14.258878 -1.8794196 -9.168737 2.127615 0.3911053 -1.2664768 12.007156 26.158142 -21.412016 -4.1601872 -20.693195 -7.334405 13.647975 2.684755 -10.681049 6.8633466 19.407965 19.627317 30.89783 -3.980463 -18.402267 0.66684127 20.152002 -38.484222 34.8004 25.667635 -6.01872 28.960869 20.003902 -6.708913 -20.040045 19.88434 29.864061 -2.3809106 10.918911 -1.1896911 33.30615 18.990854 -1.6956942 -6.0037527 7.309811 19.010742 32.32707 -33.155746 -7.2963386 33.316513 -26.637178 0.3924491 12.566716 -0.24111387 -29.083874 2.944015 -5.9974155 4.7253366 14.718442 25.900522 32.389904 -12.448504 -21.041126 8.838486 -19.51255 -13.896016 17.67634 -10.31989 26.206814 20.684122 -20.027172 3.1616156 5.9108167 18.201784 9.726039 -3.4944353 1.2298896 -3.4642158 31.612598 10.6193695 -3.3521788 -8.1797085 2.4063568 2.2852821 -10.558082 -4.3711886 16.37809 1.9081839 -6.6667433 -4.9791765 6.155504 4.387155 15.136886 20.871391 3.7455823 -4.7771378 -3.7911994 10.235842 8.625877 -0.9937774 2.5101795 1.1724102 -7.1572175 -8.636027 11.884266 15.1711235 5.7565427 -0.050238326 3.7882674 -8.493139 15.82401 9.701285 -0.955281 5.5844235 7.357204 -3.8536382 3.254839 6.4672422 -1.2060636 0.2111569 17.02533 -3.7371001 -5.6607013 1.0395505 -13.8263 8.763265 -28.223219 -5.368098 -10.827976 -3.348974 -2.232659 2.0251992 3.3370228 14.469218 -4.5840173 -10.608689 4.250653 1.0091597 24.59579 -8.498833 -8.2714815 -11.185775 4.606183 -1.4762952 0.11504616 -9.619066 11.163849 4.62353 0.6446279 -4.8337045 -6.5958443 10.028108 20.464893 9.282041 5.6990976 0.7941438 1.3748361 2.7247841 12.954499 -19.689613 -12.968392 -9.7801285 3.7048604 -11.79764 -6.443637 -7.3293686 8.259596 -1.7873641 12.855025 0.75422585 17.125053 -7.319809 -4.6017923 4.5583797 13.638364 1.3023055 18.741575 15.217782 -0.5053717 -9.751604 7.710188 -0.9215814 -3.7708554 -0.5192862 -13.578785 3.2029932 18.863104 -0.57002485 1.3516889 -11.578725 12.837639 2.3319578 19.81928 2.6164727 17.089617 -6.293736 7.986342 -15.431422 -1.955816 10.889322 6.1877112 8.445081	(3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a (3E,5Z)-dienoyl-CoA(4-). It is a conjugate base of a (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA.
208856	-4.9629655 3.8374808 -1.5338137 -0.011376083 -0.9516898 -7.7124405 -6.2816873 -1.4769218 -1.8558619 2.7564218 9.711118 -8.979342 0.98979676 14.65354 7.2392616 0.13883579 5.610865 0.2624308 -12.830492 7.316723 -2.560538 -3.4527028 1.0823528 -5.4004664 -3.2108514 0.9861252 -1.1842515 11.751498 -0.8255713 -2.1156456 4.378574 -2.8044655 4.395886 5.8005643 3.1253843 4.096618 1.591847 2.782209 -0.037031874 -2.5458722 -1.6129771 4.0730915 -1.3650963 -7.7664576 4.3347216 -8.807996 7.337232 -7.1028695 3.3379047 4.606777 6.7449284 -3.684936 5.058417 2.543314 1.6024245 2.5784795 -5.9878836 -2.2298148 -4.128994 -1.6351345 -3.9465594 -0.79831797 -4.693059 6.57341 0.48156738 -3.7474167 2.4578066 2.233696 2.4761713 0.3828547 1.0626887 0.36175352 -1.6860079 2.1650414 -1.1373223 -2.4694774 -9.869383 11.761809 8.403572 8.285642 -0.1764253 -4.1289654 0.4829679 -0.08898152 1.8598776 -2.984442 -3.6447163 -6.254738 11.314763 -3.4040966 -3.6024497 -4.2668095 1.5470191 -0.23918377 1.8247942 1.9065554 3.3110883 1.5409155 -0.6796959 -1.8563651 0.8038318 -8.836319 -6.739498 -2.149107 3.3763063 4.117736 0.40415013 -9.336908 3.9179997 1.7518916 -4.514231 -1.944527 -5.4476814 -3.0488503 7.772623 -3.6130626 1.8615342 0.8498931 2.2377584 4.0801272 5.271386 0.7333473 -2.2478418 -0.6300832 8.832771 -11.92664 8.712977 4.1651664 -5.8683968 3.20004 2.2834501 1.217592 -9.505811 2.2919152 9.658298 5.7067947 -0.5955438 -2.7146146 3.658615 8.869209 -4.274415 -1.0511631 -2.6845782 2.7289672 8.586275 -7.8424397 -1.8297954 0.9519402 -6.8299913 2.3386972 6.64112 -2.338815 -14.675042 3.4420347 -1.4197893 3.3191726 6.7847843 -0.9390774 3.4437695 -9.101972 -6.8472276 1.4599493 -1.7266893 -2.169742 9.312152 -1.7542933 8.734224 7.747879 -4.888757 -4.52847 1.5944215 3.4625857 5.3905168 -1.466772 2.0872366 -3.1345367 2.8237016 3.8726609 -4.4380226 1.1230009 3.0866497 -0.3471747 -6.9909 -4.777478 4.000564 -4.20034 -6.26745 1.8200754 1.208741 0.92834455 1.6041801 -2.7564886 2.690154 0.39921775 -3.0311174 -0.5952615 3.327924 -4.6482916 1.0653219 0.9854764 4.2362704 -4.542679 3.4810572 4.724524 1.6097444 0.87898314 -3.0953965 -0.8998442 5.113214 3.5154653 -2.5219793 4.453575 1.4430376 -4.289195 3.1753855 1.3058418 1.1211851 4.5973506 0.26711535 -2.8581693 5.0842533 -8.301357 -6.342039 0.19003737 -5.22635 -2.9803486 5.4345055 -1.7900872 0.41000548 -3.36204 4.5108585 9.990597 1.5040689 -3.266067 -1.8641613 0.27453965 -3.1114328 -0.03138107 -1.5727582 -2.3299868 -0.95036006 -4.9937444 -2.9179583 -0.47719347 1.0007875 -0.6565616 2.3907979 -0.30404595 -2.963136 0.20704733 0.46073297 6.2926526 5.7238574 1.6673833 -2.9545102 -0.6210594 2.5483584 -6.2776103 0.20307854 -3.5116293 -3.4530716 -5.577305 -4.9988394 2.1908708 -7.776336 0.83026934 -1.8288264 1.2905451 0.44085082 5.057765 1.7565653 -6.357358 1.7376722 6.9910836 8.8567 -3.7919858 5.0604134 6.48607 3.638018 -0.25927663 -12.883746 -5.5155783 -8.596037 8.837102 7.2374964 -5.029708 3.766742 -1.4474845 7.212298 0.06361377 -0.7711919 0.81651425 9.284857 -2.6640763 2.5302377 -4.35054 -0.80170256 -3.1568928 1.2200428 7.1666937	Kadsurenin M is a neolignan that is 2,3-dihydro-1-benzofuran carrying 3,4-dimethoxyphenyl, methyl, formyl and methoxy substituents at positions 2, 3, 5 and 7 respectively. It has a role as a plant metabolite. It is a member of 1-benzofurans, a dimethoxybenzene, a neolignan, a ring assembly and an arenecarbaldehyde.
25243937	-0.09998886 5.0911975 2.76779 -1.221299 -0.08862279 -11.511828 1.0388002 1.8321042 5.776525 3.6867454 2.3938944 -3.1670702 -5.038375 2.4548593 1.8338544 -2.5539858 2.1361115 -4.311753 -11.586902 6.076768 -5.26208 -9.531609 -7.7049255 -2.8849301 -5.4822497 0.91171336 1.7398678 3.334301 -0.29928744 -4.2159505 0.27000612 -1.729036 1.5739577 5.015253 8.999576 1.8263152 -1.3987072 5.6219625 1.0125859 0.42588174 -6.4079914 2.581306 -1.0258791 -0.7531099 -3.1367974 1.5366919 1.3512994 2.6762931 -1.7744848 8.492856 6.9902644 -2.4376326 6.239467 1.9894111 9.00434 -1.1625137 -1.1400813 3.8774295 -3.5814478 -2.4494798 3.742942 -4.0571923 1.9504297 2.959272 -2.4496648 1.6148139 3.2323337 1.3897898 0.76801145 -3.993673 0.92760104 3.417461 -8.006865 1.417506 -0.7625073 -2.7353132 -10.452927 4.6631913 0.1794734 1.0004652 -5.1877794 -5.6521363 -3.8022187 0.41338924 2.3762317 -1.7471132 6.514159 2.4809034 5.145572 -0.8877241 -1.2935578 0.57738966 0.5172887 1.8857032 -2.94349 -0.52467114 7.5266085 0.93244636 1.0257505 -1.6106358 6.351837 0.8972572 -7.5599713 -1.4342189 1.7258939 0.13265252 -1.5675203 -0.41420817 2.775618 4.4208508 -6.328774 1.0228276 0.81088084 -0.18727608 8.905586 -3.538285 -1.6677499 1.42589 5.66261 4.0000954 6.415739 0.8282271 -8.909573 -1.1628356 4.013558 -9.630162 9.695908 6.050413 -5.0108814 5.7979274 1.2389783 3.4153142 -8.20468 9.06817 11.094483 1.9185932 5.011187 -2.1662974 10.74957 7.1707196 -2.6030042 -0.49826372 0.67790276 3.8211505 12.265627 -6.344673 -2.844775 10.70571 -6.8416147 1.1883086 5.021994 2.447189 -7.5284586 0.5890556 1.0927762 2.680471 9.779886 6.4908137 10.691448 -2.4848046 -9.348904 1.712711 -6.5610776 -1.6546675 3.352863 -3.4218051 13.526351 4.148549 -8.355971 0.4879834 5.3177824 7.4120607 5.096923 -1.5738492 -1.7826937 -1.1713661 9.442517 7.816393 1.2565438 -1.8778796 -4.810343 1.4839921 -5.402504 -0.26089656 0.32429606 -2.0252516 1.4094467 -3.3937445 2.1863322 0.084655076 4.1448984 4.8136973 2.147964 2.588739 -1.9718151 3.0467706 2.37253 0.463077 -1.047227 0.69103116 -2.8985624 -2.1772301 4.234153 8.287564 2.818117 0.8330567 0.029919505 1.3940725 2.2772193 5.79743 0.7414592 -1.4205966 -3.6913164 -1.089403 -2.8170416 3.2693164 -1.3327742 0.93890256 4.777298 -1.3196144 -1.9890741 -0.5386833 -2.058375 5.3490763 -2.462628 -5.741557 -3.7532248 1.5191433 0.49253437 2.0867364 -1.2186935 2.5931873 0.056800783 0.6525533 -0.4143699 0.1557236 6.022392 -2.0703442 -6.0307775 -3.1754105 0.16695255 0.06877878 -0.49636477 -3.0866535 5.906074 0.8997618 0.32783613 -1.8856137 -0.45002818 -1.000261 2.7188838 1.4548575 -1.9336047 2.261128 2.5295107 4.225229 0.25608474 -7.6179576 -2.372509 1.08877 -2.1851566 -2.7588286 1.7912421 -1.1991911 2.0200284 -2.1648953 2.7671883 2.5085964 5.614431 -2.1775227 0.49192744 1.7075866 3.212681 -0.6839744 8.435029 7.07638 -0.4454704 -5.7107615 3.2262626 4.27268 1.197567 -2.1116924 -0.30923393 -0.2686466 5.2361445 -5.7057004 -1.5382323 -2.4892251 5.091035 1.1626812 5.212679 -2.9249377 8.309846 -2.2218177 2.1780477 -7.9932327 -2.9149175 0.30355775 5.252147 3.5031054	N-acetyl-alpha-D-glucosamine 1-phosphate(2-) is dianion of N-acetyl-alpha-D-glucosamine 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-glucosamine 1-phosphate.
6993312	0.9142151 1.6715971 0.15152833 -1.3853854 -2.4044952 -1.4152671 -0.75141037 0.4386317 -1.4303143 1.8209321 1.4357171 -0.38049853 0.92357486 -0.8328041 -0.65028274 -0.7633681 0.9318054 -0.8712421 -1.4240067 1.1427474 -2.050029 -2.2844207 -1.6641921 -2.1664944 -1.9946256 -0.15762271 0.749912 2.4002867 0.30392727 -1.3150809 -2.0061984 -1.6438241 0.7681758 1.3157877 1.1481407 0.81967473 0.17449647 1.0624077 1.0841957 2.3545978 -1.4881263 -0.6500227 1.5707226 -0.1834637 -0.5576647 -0.06224966 0.35977504 -1.6060386 -1.7240249 -0.6251141 3.0274184 -0.23378913 1.6316025 1.5058801 2.2730143 1.861628 -0.23515745 -0.23955595 -0.3429186 0.17353576 0.7798857 -0.30598068 -0.71845114 1.5110468 -0.7479754 2.2020266 1.2951518 -0.24646895 1.71335 0.08061224 1.5766597 3.0460882 -1.8833568 -1.2492852 -1.513083 -1.0138329 -1.9997649 -0.19219302 0.5438472 0.94205993 -1.6621308 -1.8599334 -0.40594926 0.4067659 1.2005047 -1.4147502 -0.84980327 1.1808249 0.80479103 1.0292481 -0.18798195 0.5361501 0.13516922 2.0084686 -1.5676284 0.63049394 1.0196424 -1.4874169 -1.5115933 -0.3117004 2.686681 -1.1169753 -1.8296642 -1.7300591 -1.0558306 -0.4348728 -1.3457453 -0.53321123 0.23944639 1.8678347 0.19035777 -1.186037 -1.0559698 0.5939382 -0.2331627 0.27458256 0.5390673 -0.3621623 0.74517894 0.2334525 0.6382668 -2.0599272 -0.48116148 -1.1071185 -0.5636459 -0.97640586 1.1358638 1.3144681 0.065630406 -0.24843228 0.94314927 -1.1856512 -3.2805743 2.009697 1.5335307 1.1078005 0.30978775 -0.43809217 3.1489532 -0.7078264 0.335406 -0.089201786 -0.2037759 1.8675324 2.1776657 -3.434032 -0.20833185 1.203979 -0.14525998 0.4403961 -0.8060807 -0.03578434 -1.0880042 -0.09621079 1.9565865 0.18632522 1.9529502 1.1716709 -0.0199226 -0.23574772 -1.774273 1.0715398 0.22516128 -1.5022933 -1.2288281 -2.6085522 2.561535 1.5119319 -1.8504704 0.82245445 -1.2928061 0.20888804 0.65509623 -0.06378865 1.1769657 -1.2881382 1.7174913 0.33605078 1.0166384 -1.0409293 2.3929484 0.09191722 -1.2619472 -0.44560662 0.9534972 -0.3921784 -4.098592 0.7929426 0.89625525 0.49613035 2.6024113 2.4087665 0.99135226 -0.4653636 -1.9019641 -0.01354529 2.747954 -0.18849507 0.38489065 -0.0958743 -1.9886608 -1.039562 1.260016 1.7218442 -0.85180587 -1.1709375 1.3160841 -0.27239448 1.5458196 1.120606 -0.8731739 1.1004328 0.32172662 -0.78269804 2.5949903 -0.75943583 -1.9690353 -1.384236 1.8056288 1.6886157 1.4827659 1.165457 -1.6406475 1.3600945 -2.8610601 0.6844362 0.04017715 -0.078802854 -0.87621355 0.4582473 0.6451256 1.322358 0.06223035 -0.88496035 1.1872121 0.31850177 0.9490117 -0.8644668 -0.884389 0.13998719 1.2263035 -0.2293691 -0.60212535 -0.3180332 -0.5526828 -1.5995684 0.33673063 0.7886188 -1.5458858 -0.74231505 0.9587416 1.1744089 -0.15759373 0.2448568 0.035238102 0.36482573 1.4610608 -0.7532035 1.0843672 -0.89479923 0.13021958 -0.9560744 0.16817808 -1.6362433 -1.5530347 0.059618533 0.2447343 0.27591264 0.8545481 -1.0520815 -1.7137082 0.83019567 1.8054825 2.265 0.7870732 -1.9543846 0.5211738 0.63446444 -1.2748185 -0.66247123 -2.474298 -0.12396513 -1.1720098 -0.36548656 -0.33346134 -0.4879158 -0.4821092 -0.67352486 -0.3402127 -0.01243525 2.890982 0.5615175 0.6690108 -0.57816625 0.6604535 -0.82218456 0.6713603 1.1294553 1.3633655 0.86000806	2-chloroacrylate is a monocarboxylic acid anion that is the conjugate base of 2-chloroacrylic acid obtained by deprotonation of the carboxy group. It has a role as a nitric oxide synthase activator. It is a conjugate base of a 2-chloroacrylic acid.
135461000	0.015915394 17.444279 -3.3074024 5.6727524 4.1321344 -22.401268 -1.3621535 9.144154 10.504981 5.9490914 5.096212 -14.088847 -3.5374377 16.774143 1.3194197 -4.646544 3.4144006 1.0828347 -28.28932 13.506348 -12.123607 -10.780785 -15.746769 -6.363398 -12.70608 3.7613642 -3.8239765 7.4186344 -1.6690761 -9.726617 -0.16258365 0.07178502 7.5070066 13.549894 18.25254 2.8239923 0.55632985 6.918946 0.4006343 -7.0040474 -3.3625927 6.4655523 -8.513757 -5.9873185 -12.462013 -0.83650684 3.892764 5.105956 0.37670118 6.952474 12.049234 -5.585199 5.9562025 9.282092 10.67997 -6.424811 -2.8966694 -4.6713133 -10.677433 -6.2801 3.1602783 -2.2862377 6.818222 9.08369 -8.277691 -0.28313076 2.6339288 9.738946 1.5680406 -2.5074766 3.4801948 6.479423 -18.774807 0.41420257 0.4678877 -1.5096301 -16.255264 14.210518 6.9164343 7.5888047 -1.8051314 -12.77963 0.13171342 7.375343 -2.7458522 0.34505662 14.459696 6.435117 8.08403 -8.615251 -4.821951 -4.2673283 4.5272636 1.5656905 -8.534846 3.3857071 11.198218 -4.6880097 2.824718 -1.9241345 5.863188 1.9024174 -17.160812 -0.5752698 10.248463 -2.1558428 11.276759 0.57405466 2.5078871 13.608674 -8.2985525 -4.132357 -7.0912175 -4.826093 19.545927 -4.125121 1.8177274 -3.4375644 13.459268 10.279147 14.232088 -3.2489622 -26.094095 -2.796803 12.03634 -15.5453615 25.495651 8.540673 -2.737026 18.199327 7.8842163 1.2810369 -18.004173 13.505538 30.364304 0.6602325 12.399192 0.9365557 17.16214 17.398987 0.09044483 -6.1243706 4.8583803 11.595171 24.239515 -3.2911477 -6.394398 22.863424 -17.596022 3.8018281 14.160893 2.6940322 -30.95123 -0.587856 -4.423702 4.096224 24.209032 12.7537155 14.157319 -13.023024 -7.7604184 -1.6873345 -23.75392 -3.701326 8.149319 -11.834557 29.928686 9.937151 -8.303364 -5.377971 4.3666387 2.501395 13.866219 -9.865217 1.6424091 -3.7278397 17.488047 6.5268006 7.3695545 8.690158 -5.3704944 -2.224749 -3.7812293 -7.443506 13.8666725 -9.172853 0.89128065 -3.8797174 7.025673 -8.704321 17.634918 7.401221 1.1032995 -1.256109 -8.201224 10.652295 4.0024858 -5.4463925 -4.997614 -1.6443471 -2.6866946 -11.95378 11.555888 14.992288 8.690124 5.596911 1.6893406 -10.387879 8.076481 8.038417 5.326086 8.773946 0.34566393 8.16819 4.3959975 10.179366 3.066087 8.591286 3.8392096 -6.008423 -2.0807388 -23.519817 -5.4546714 3.0763476 -14.995138 -13.447544 -6.9830933 -9.155622 4.0767913 -6.1516266 -0.8294085 9.5233345 0.050831735 1.0983528 -2.6775246 -0.8717076 14.572844 -2.2925525 -1.1080066 -5.056481 5.5303507 -11.202323 -6.5509224 -2.7136872 6.167376 -4.8494697 3.538046 -7.761288 0.47237346 -0.08059253 12.251995 7.8390474 2.4970133 8.877615 2.4678075 13.735976 0.10819544 -21.417587 -6.3638663 -2.0684104 -6.030342 -6.851672 -8.31483 2.7227929 -0.9920689 -3.5137253 6.895821 4.290945 5.458861 2.2890635 1.0486403 7.6168323 7.301033 -4.883145 17.454714 7.3348937 7.506594 -7.9037814 0.75311136 0.88494444 3.0093122 -11.168772 -7.9180417 2.333128 10.685281 -14.340738 -3.9809263 -5.2181764 8.347669 -4.52261 2.8041961 -9.888499 17.855474 -7.583582 2.019366 -12.120547 -4.97666 1.2105974 3.0121052 6.432816	Molybdopterin cytosine dinucleotide is a molybdopterin dinucleotide, a thiol and a member of molybdopterins. It is a conjugate acid of a molybdopterin cytosine dinucleotide(3-).
175468	0.6183183 0.74006903 0.019652665 -4.0300813 0.6189966 -2.7520003 -0.23263338 4.494708 -3.0281184 2.208952 1.3803053 -5.1574087 0.30085123 -2.1453273 -1.3768737 -2.7216666 0.010685461 3.0410805 -5.0815463 -0.50673556 -3.5447752 -1.8688177 -0.31698316 -8.276967 -1.1517394 4.7401953 0.17865913 5.105496 -3.2436008 -2.8510156 -0.30726916 -2.4680178 0.84788287 3.9944882 3.2272508 3.4948401 -3.0402372 8.39354 -1.0833877 4.860195 -2.0198827 -5.4487777 -0.3098225 -1.2009752 -6.516599 0.02041673 -1.2022423 1.8305482 -0.7203688 3.5610616 3.6469238 2.1109056 3.4810133 5.007756 2.2229204 -3.6008737 0.6019497 -0.9087569 0.8566854 -2.1179934 -0.6234982 -6.0081825 0.9283099 6.440026 2.92906 0.16004026 -0.22241071 -1.0664198 2.2716954 -0.481084 0.4398267 -0.4888146 -2.527531 3.4150107 -1.3832251 -0.85570496 0.2153373 2.6462216 1.8247211 0.5495107 -3.795919 -2.3272517 -0.35406944 4.1008916 1.4566376 -0.8748293 1.4527571 2.5805871 6.376237 -2.9657347 1.3546138 3.9169433 3.2400208 -0.5738193 0.32495084 -0.53890145 0.51032335 -1.1555456 2.6719155 4.374751 3.0156848 2.553245 -3.5132399 -1.3673236 -5.279764 3.362957 0.49003202 1.3968208 2.418288 5.610883 -2.6776161 3.8003097 -4.6273646 -0.9809742 0.30895218 -1.0232847 0.019340038 2.3388019 3.3081346 6.272172 5.893753 2.0199869 -4.772649 -0.606089 1.8000429 -7.5222197 3.742715 5.566438 0.5193802 3.3203948 6.60376 -4.9291253 -2.9426837 2.1110365 4.1116986 -1.0779537 3.056256 1.4913619 8.840607 -0.6515872 -4.42671 0.8290507 0.7132063 3.8857963 6.5909944 -9.024568 -4.0365725 6.8952794 -5.295096 0.96804494 1.7559669 -1.1408882 -4.4907837 1.5968926 -2.7998857 2.0281863 4.1860995 6.009057 8.1981945 0.34602386 -6.043164 0.94044423 -3.6210759 -4.271436 3.3252397 -0.0861668 3.965688 5.527608 -2.3423789 4.121562 2.3448591 4.283052 0.3801733 -0.45916116 -0.68173534 -1.2088636 7.9938602 2.772337 -7.6290975 -6.9723883 2.1066504 0.0080587715 -2.6178155 1.0213863 5.1493583 3.1697097 -2.3073153 0.5963822 2.876574 5.4337506 3.1913111 6.6826873 -1.600898 -0.852746 -1.6967922 1.3185117 1.116045 4.135349 3.4819376 0.6438992 -5.0302634 -0.7689192 2.6904793 2.6128852 0.27694848 -5.339034 0.6898215 0.28620183 -0.07104864 0.7379576 -2.8489444 1.0733036 3.15081 -5.432866 2.7311404 -1.7074232 -5.3651414 -1.6204114 5.4677134 -1.7632756 -1.3313755 3.4609742 -3.8057766 3.5075586 -10.45192 1.3753262 -2.3753426 0.62853587 -3.5809703 4.006821 -0.008864462 0.6672777 -3.6583405 -2.025254 0.091413416 0.7002053 6.492389 0.8559766 -2.3462784 1.0671624 0.17338793 -2.7045636 0.5767759 -0.3742486 1.7648754 1.004919 2.2906737 -1.271011 -3.233882 4.097247 4.4735475 -0.5590914 -0.45669985 1.3950018 -0.1016372 -1.3888142 4.3709793 -5.705876 -3.4209821 -3.4464617 0.55544144 -3.9727528 0.046842933 -2.3902838 1.7511501 -0.2614005 0.7639807 -4.3137383 4.468247 -2.5111933 -3.5568626 -1.8853852 2.321921 3.403609 1.2574314 5.7484245 -3.2869515 -2.461526 1.9148984 -3.534858 -4.613928 -0.8740765 -2.262511 -2.952473 4.3782306 1.0142541 0.48446736 -0.5646538 4.2754116 2.8843195 5.8701544 0.51595396 4.0101495 -0.34137243 1.81666 -4.779067 4.0977325 0.23348448 4.411955 3.5361755	12-bromododecanoic acid is a bromo fatty acid consisting of lauric acid having a single bromo-substituent at the 12-position. It derives from a dodecanoic acid.
134160268	-1.8013947 3.223279 1.7745112 0.035225898 -0.63972634 -8.670839 -0.06740746 -0.28783947 2.0788045 6.061952 0.3985266 -4.5292816 -2.111826 4.595911 3.5217853 -0.7115359 4.5500116 -4.794872 -12.430668 6.7194934 -3.7018843 -5.8100967 -6.396731 -5.4958687 -4.575425 1.63187 1.318131 4.373056 -2.054542 -4.263983 -1.5582734 -1.0098164 1.0572953 5.5774198 9.189466 0.78101313 -4.6318393 6.577561 1.1836439 1.9461602 -5.0305657 -1.0395935 -0.21145925 4.9265103 -2.4403033 -0.6120419 1.0567616 1.8026917 -2.3348336 10.041708 4.482338 -1.0401095 6.2628875 1.9024047 7.721731 0.76954615 -3.654396 5.377746 -0.62904906 -1.0859637 1.8783191 -5.9237533 -0.108814165 5.606728 -2.670725 0.31811884 0.5249902 1.1896018 -1.3566217 -3.4182847 2.4790761 2.7469242 -4.3836126 1.6825345 -0.5346014 -3.6025205 -9.341371 5.44037 -0.19082129 1.9437909 -3.9919238 -3.6655617 -1.8798479 3.9379976 1.879822 -0.87207526 2.994025 1.2477392 3.885357 -1.6186683 -0.7652818 1.7700365 0.22167727 3.088798 0.13498805 -3.3871942 3.2980504 -0.38248295 -0.35496697 -0.76051414 4.1642184 1.2049525 -7.194059 -0.0111945085 3.9564183 1.8422405 0.20607707 2.067237 1.8786699 2.8402846 -4.2362814 2.6146703 -0.93308485 -2.0568318 3.6663203 -5.1571383 -2.6605117 1.4231483 5.6574383 5.536331 4.788937 1.2935882 -5.145032 -3.12075 4.0973353 -8.6466465 7.304314 3.5725884 -6.0469103 4.232003 0.74075407 0.039472938 -5.280101 7.571326 8.568021 -0.24841006 1.803096 -2.5638113 8.24791 5.748294 -5.4150543 0.70212096 3.9035883 3.7156787 13.422283 -2.6124907 -4.479393 8.028393 -8.106776 2.3780723 3.593502 0.33577776 -5.7510123 2.5896816 1.0808274 2.3234975 6.1788077 5.7770743 10.622711 -2.7922318 -9.522875 2.0849733 -3.6818151 -0.86695427 3.1729996 -0.74334425 13.125475 4.619326 -3.0322576 0.031949364 1.8090837 5.169871 3.3921056 -2.0313199 -0.7814008 1.4406296 8.795935 5.944499 -1.7724555 -0.969674 -2.8265398 0.9614867 -3.6175816 -0.871824 2.88386 -1.8103771 -1.2560339 -5.9313593 2.5919623 -0.18599766 6.3150716 3.7432792 1.1121024 2.3599145 -2.1709416 6.1536727 1.7771629 1.0794508 3.2799058 -0.035183467 -0.9138478 -3.0904696 4.501164 5.535526 1.449016 -2.530879 -1.2280995 -2.2804222 1.349577 2.7707953 -0.022157822 1.53847 -2.0802844 -2.3241339 -0.41565952 4.348472 -1.811827 -0.48706177 3.386922 -4.5947104 -1.5989273 1.0645288 0.31277665 5.205112 -6.5709906 -2.6941288 -4.245415 0.19146071 0.86144054 1.7939894 1.5022109 0.30369157 2.4685144 0.3943073 -1.5872111 -0.21975352 5.3851438 -0.858072 -6.7756443 -3.73117 -0.1745267 -3.6701207 1.3815978 -2.2514381 3.00744 1.66941 1.6185932 -5.3922496 -1.7392818 1.7172184 2.660002 4.039397 -2.5051136 2.4481945 4.256659 3.3742497 2.8389006 -9.625197 -4.549509 0.3223428 -2.313485 -4.0230527 -1.9939269 -3.5095873 -1.9594585 -1.667575 5.93354 3.3648314 6.517138 1.2022898 -2.3495893 -0.90482366 1.113318 4.8886023 6.8070283 4.9285135 1.1104995 -0.47637606 3.72541 -0.8756944 -3.803111 -2.2617376 -2.0023382 -0.13843265 6.1409087 -4.845113 -2.0383184 -2.2977521 7.634978 4.0449433 4.001567 -2.314701 8.977592 0.524551 2.8157487 -5.430644 0.77646554 -0.2641035 5.337737 2.0957553	Desulfosinigrin is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxybut-3-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite.
136093830	2.5218623 10.904759 1.0339135 0.69527495 2.484286 -13.604157 -0.29643142 7.9551244 8.633696 3.4091487 5.8375416 -8.347695 -4.469013 12.025973 1.8767153 -6.3570704 2.1713629 -0.9778489 -17.722034 8.009872 -8.747904 -9.081585 -12.070045 -3.109096 -9.0222645 1.51733 -2.04713 5.18951 -1.4558269 -7.748169 -0.31294626 -1.8961573 3.7285562 6.7667723 12.977732 2.2060971 1.5003237 6.1269865 -0.062172204 -2.94107 -5.8273225 3.493645 -3.6041794 -4.925864 -6.902865 3.7100365 4.865907 0.3204536 -0.29782298 0.5625042 11.237158 -5.3098445 5.9436035 4.845364 7.824213 -4.9673653 -2.37524 -3.364258 -9.667499 -4.606755 3.5044925 -2.9234085 2.332989 4.725106 -2.9564097 1.9024681 1.0368958 3.4565778 0.0563536 -2.2784746 1.1435294 2.6201644 -11.256924 -0.6422923 -1.1068947 -1.2653552 -12.221949 7.1540217 3.326969 4.5477757 -1.7070848 -8.737537 -2.2944603 1.7905271 -2.9856322 0.9561129 10.052132 4.5512757 5.977417 -4.103689 -4.0855594 -1.6559819 2.778136 -1.3648152 -5.8027306 2.5303683 8.859384 -1.0796059 2.1681514 -0.69825757 5.6984615 1.3522549 -10.023838 0.5196741 1.649404 -1.1368115 5.806327 -1.4195576 2.7515042 7.6379523 -6.1328254 -1.0717682 -2.1871622 -3.3087676 14.793439 -0.6267019 0.94173473 -2.1593304 9.331223 6.609021 11.12472 -2.3057694 -16.312572 0.9321619 6.402554 -12.793575 15.657986 7.5864305 -0.96399933 10.165382 4.9474316 2.5696766 -12.227145 8.863128 18.80327 3.0679064 9.787608 -1.6038165 11.9977255 11.031088 0.0034116209 -1.7366205 2.1061437 6.2502832 15.596134 -4.0580254 -2.9229467 15.01022 -9.679093 1.1517657 9.993639 3.075297 -18.251158 -2.6090627 -1.3000455 2.4072614 12.191295 8.176145 10.219158 -5.9234266 -5.8013983 2.0197756 -13.3445635 -2.4340484 5.872199 -9.507154 18.385046 4.9171815 -8.4461775 -0.7146873 6.2639155 5.358606 8.984211 -4.712371 -0.31520656 -1.8506781 10.36345 5.011651 6.0624995 1.7468002 -3.8327377 0.25424886 -4.0762277 -5.455978 4.6149144 -6.407929 0.15416077 -1.0554166 2.2035253 -3.4587317 10.653787 6.7305794 0.31901556 1.2951095 -5.2514567 2.8245797 1.4663177 -2.950587 -4.2061877 -0.27423984 -1.3966223 -6.8987675 6.0135474 9.217047 6.3125677 5.5931406 1.5502725 -2.941527 7.56919 7.168691 1.2138356 2.3172383 -1.8655927 5.1668906 -1.0867002 4.7689633 1.7752616 5.8721113 4.714997 -2.232205 -2.255227 -11.603517 -4.2549953 2.1729367 -5.934881 -8.822412 -2.826023 -6.048478 2.694304 -3.3018963 -1.6251304 6.2595057 0.39910445 0.61651284 -1.3847278 -2.1043084 8.05848 -3.8420863 -2.0681388 -2.193279 2.4386463 -7.354677 -4.657949 -3.308925 7.541333 -0.24931288 3.4623208 -1.1150306 1.04282 -0.7552943 5.170027 3.5941882 3.0752127 3.4593217 2.0836613 7.012545 -0.4845973 -11.853731 -2.8692012 -2.763013 -2.1289551 -3.9177406 -2.8408225 0.51912606 1.3277535 -2.0730975 1.0666034 3.5695078 4.156719 -0.57462597 2.1281664 4.200197 6.2827873 -0.77674454 12.092585 6.1989613 4.4223123 -6.626756 0.21442138 1.9809746 3.8209894 -6.4346538 -6.671043 0.94803804 5.965057 -7.7994413 -0.8181417 -4.1969914 2.9536505 -1.2629925 4.8909507 -2.1666183 10.3494835 -4.8391895 3.4375017 -7.639066 -5.9570913 3.4840875 4.528281 4.5714507	7-methylguanosine 5'-diphosphate(2-) is a doubly-charged organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 7-methylguanosine 5'-diphosphate(1+); major species at pH 7.3. It is a conjugate base of a 7-methylguanosine 5'-diphosphate.
21124331	0.7464141 0.090422645 1.1987777 -0.32107097 -3.626308 -2.6577103 0.6048785 2.1467507 -1.2003725 4.9419613 2.149752 -0.3682056 1.1290807 0.3641953 -0.18670896 -1.6194869 4.626927 -0.025032759 -3.8118982 0.81787527 -2.998922 -2.6793358 -0.5862855 -3.9757943 -2.8652492 0.9638139 2.1741922 5.3293 -1.7213109 -2.3068962 -2.2636418 -1.739023 0.7640012 3.6798768 2.9812655 3.0715816 2.056491 2.6626277 -0.5963731 4.4647417 -0.9873351 -1.7662071 1.125512 -0.66870844 -2.4603684 1.7150244 2.3915536 -0.9255841 -1.630997 1.1343608 2.783698 0.5935553 3.5564115 1.039731 2.0516508 2.594755 0.11802052 -0.8653344 -0.6404519 -1.1215273 1.8250943 -3.0001671 0.93956923 2.7353444 -0.23736432 -0.19613618 1.6829838 0.74557376 2.2974157 -2.2272153 1.0585623 2.310121 -3.1776385 1.2167791 -0.90699154 0.2204116 -1.5762864 0.43505597 0.8187232 0.56507635 -1.3035585 -1.4705509 0.9427631 1.1513469 1.0866618 -0.9890036 0.36997145 2.3323827 0.6890011 -0.13873094 -0.86162287 1.5932128 1.0648263 1.19042 -1.388647 0.8174753 0.92437834 0.54427326 0.583395 -0.08961597 1.7644314 0.6318689 -0.20844258 -0.994938 -2.2447574 -0.06341788 -1.5429677 1.2613956 2.2667172 2.7079964 -2.7041788 -1.1810194 -4.4117193 -2.2441962 -0.65993357 0.56747204 0.031243943 0.7310458 0.83600163 1.8424646 2.189337 -0.005139798 -0.42789286 -1.9555813 -0.6369432 -3.4760635 2.6151264 2.6911528 -0.87367874 3.0752 2.373304 -1.6658016 -2.7789042 0.9498509 1.2595625 0.412876 1.2782949 0.7063976 5.140107 0.80095506 -2.4605238 -0.50192523 0.68762314 3.6836917 3.5245547 -4.636253 -1.0921583 2.974953 -1.7988857 0.6990319 0.50198257 -2.0419655 -4.110607 0.6748704 -0.49011236 0.92719495 1.0711879 1.589492 3.9095376 -0.4053985 -3.4302173 2.8113606 -1.2451864 -2.490514 -0.4493634 -0.92320627 2.8881328 3.6266198 -2.6048794 0.19313443 1.1994377 3.5314565 0.55512404 1.1725826 0.69892496 -1.7215247 3.9137442 3.035044 -1.2049156 -1.2632222 3.1005845 -1.5526819 -2.0662854 1.0636106 0.86252487 -0.9248401 -2.0503225 1.1840633 0.16250856 1.0020107 2.8406534 2.8531625 1.4049462 -0.10746242 0.3768211 3.5258484 1.9936142 -0.1856 0.48350185 0.26869062 -3.113283 -1.2475607 2.0960581 2.069716 -1.3511649 -0.3170936 0.6696329 0.2622024 1.6569386 0.6439386 1.1745336 0.9882297 0.87772095 -1.2724937 1.3703907 -0.67769325 -2.0930836 -0.84918714 2.2999864 0.46610063 0.17007081 0.79520416 -1.7246406 1.9640913 -3.9042056 -1.1592562 -0.6454295 1.7980896 -0.97172576 -0.19446258 1.1844953 1.3018214 -0.8595281 -0.27700692 0.47179562 0.27370578 2.6825964 -1.9513441 -1.3430338 -1.4868109 0.55315244 1.0335056 0.14170113 -1.5210158 1.4494578 0.6003229 -0.5273967 0.9073482 -2.192272 0.8564265 3.1034315 2.8754406 0.5638031 2.1083915 -1.0928353 -1.0038426 2.156042 -1.9951622 -0.73381424 0.2906112 0.8312566 -0.34719735 -0.48645076 -2.3500788 -0.43804115 0.35729522 2.183122 -0.8231896 3.0157619 -0.23090991 -1.3032484 0.19237106 2.2055287 2.373055 1.9465936 0.27928603 -0.7456564 0.09029755 -1.1401538 -1.2319366 -4.16796 0.39287764 -3.6824389 -1.5451661 2.3337758 -1.3186517 -0.15837955 -1.5794175 2.953838 2.2644281 4.30116 0.20026445 3.1856012 -1.6556542 -1.13669 -2.6873975 -0.21908918 2.908403 3.6549685 0.69662166	Mevaldate is a hydroxy monocarboxylic acid anion corresponding to the conjugate base of mevaldic acid; major species at pH 7.3. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a mevaldic acid.
7153	-1.923638 3.359069 -1.791844 -2.6516943 -0.65692186 -4.346955 -4.0073595 0.4613865 -0.8120685 -0.86951417 4.596582 -4.8596334 1.0777147 4.853962 0.94966286 -0.1258978 0.5992607 -0.88985217 -8.3808155 4.0399375 -3.5642476 -2.381884 0.7365684 -4.218067 -1.2364261 -0.29705307 -0.5604362 5.3086877 -0.8064667 -3.208367 0.30179375 -1.7372686 2.6832283 4.5735497 0.7244681 4.478406 1.1487999 1.7525858 -0.02570294 0.48814213 -1.5300887 1.7293942 0.07724318 -4.5981526 -1.9287753 -2.7354012 4.084604 -2.641012 0.26763007 3.4434066 4.059121 0.30035716 1.8202035 2.1013355 1.3156835 0.42258215 -1.4864806 -1.4628217 -2.4565952 -0.52814156 -1.8275374 -0.8214315 0.46647918 3.1551814 -2.2652788 1.295518 1.7884604 1.6896422 0.24148524 1.2539986 1.2859746 3.557331 -1.3092211 -0.7094977 -2.3303182 -0.47266948 -3.3091161 3.2878697 4.4371667 5.184602 0.50216526 -1.839747 0.18084958 0.3260213 -0.39794552 -2.3024378 -1.1873695 1.0202894 5.804109 -0.885821 -2.3837323 -3.6499574 0.3282404 2.2603052 0.6446831 2.7854443 0.45603454 1.1314993 -3.8103113 0.47765234 0.4287397 -2.870963 -3.656415 -1.6673282 0.6230985 0.27860254 -1.0859313 -2.2827954 0.21905562 1.5663122 -1.4978975 -3.8108106 -2.6459117 -1.8717993 1.9772491 -1.6807587 2.2427232 2.3514814 -0.4904105 2.567753 1.5392641 -1.2635679 -2.8462129 -2.0926995 2.9539468 -4.0904083 5.073869 3.4400003 -1.1750553 0.4019972 3.2758594 -0.012137547 -6.181241 2.578447 4.4981675 2.378668 -0.78086346 -1.1149589 4.4578676 2.7980304 -1.504311 -0.5500621 -1.451108 0.9920875 6.522997 -7.165463 -2.1582155 2.377842 -3.2029731 0.580649 2.7261453 -2.1627557 -6.735488 1.6237931 1.3639408 0.46261054 3.6938837 0.5962547 0.40514445 -3.4909196 -1.7320145 -0.7027064 -3.029747 -2.0967631 1.8026135 -2.9196382 7.183729 3.8871844 -2.6954792 -0.92249995 -0.3611567 0.8252883 4.0253572 -0.9428163 1.450814 -3.1589255 4.975607 1.6247032 -3.6909256 -1.5684698 3.6109195 -0.04206273 -3.6261044 -0.12086494 3.2575974 1.2887735 -4.5209503 2.0564632 -0.15551487 1.1516796 4.7638106 0.78695154 0.6463006 -2.467502 -1.8475622 -1.5670351 1.2735771 -1.5101582 -0.22774553 -1.431731 0.012393624 -2.755422 1.7165277 2.2250578 0.10530685 0.66200596 -0.13047332 -1.2714831 3.3513746 1.7868896 -1.5590365 2.570425 0.1940799 1.0774587 2.92806 0.8924794 -2.5854974 2.3198729 1.2757139 -0.77156794 1.5065091 -4.110025 -5.0233736 0.14072572 -4.3273253 -0.11276308 2.3870413 -1.4955983 0.09853543 -0.67467123 2.6724477 6.72587 -0.19198625 -1.7650673 -0.89626193 -0.118255846 -0.2285463 1.1478106 -1.3609748 0.9838174 -0.10454108 -1.4802787 -0.3209238 0.92807424 -0.6605902 -2.0401223 1.7842889 -0.07614446 -3.723317 0.5701391 0.6808403 3.2708986 2.2270515 -0.67913795 -3.4223497 -0.7746969 1.4217305 -1.0029646 1.1584156 -1.669852 -0.43268603 -0.3245554 -1.8877432 2.2255569 -3.316882 -0.22571436 0.014880747 0.046049923 -0.25347215 0.812511 1.703884 -2.57287 0.6288352 4.1353474 6.5085855 -2.8572924 1.7400644 3.124266 -0.19111523 -0.5152595 -5.3454304 -3.4962702 -2.4814825 4.352321 2.4503326 -0.41081035 1.5563833 -0.6822584 2.5071962 -0.55461854 2.174991 0.77648604 3.6414998 -5.032679 0.7173641 -2.5088232 -0.9217843 1.1043481 0.71886265 2.0352693	2-(4-chloro-2-methylphenoxy)propanoic acid is a monocarboxylic acid that is lactic acid in which the hydroxyl hydrogen is replaced by a 4-chloro-2-methylphenyl group. It is an aromatic ether, a monocarboxylic acid and a member of monochlorobenzenes. It derives from a rac-lactic acid.
443467	8.208823 7.488208 -0.62752026 -2.515749 -4.5048795 -2.5578146 -3.866283 -1.3782035 0.27204084 7.7211785 7.6525407 -5.8233156 -1.9625907 10.08435 0.8477109 1.0508113 14.809804 -2.3531017 -7.4226823 5.7982635 -2.838008 -8.786397 -8.491857 0.6509162 -7.545511 1.3993282 0.49937883 11.592087 0.39498377 -3.355447 2.2754316 1.9286104 -1.3137938 6.4630966 10.04953 -2.4151607 -0.9694828 5.043155 -2.8550558 -0.33888897 -7.4437294 3.158925 12.989334 -2.0925953 -2.4572315 -1.6238773 1.1728278 -1.5462052 -4.5441937 2.9180353 6.8715777 -4.235134 2.8334823 1.6428404 2.231831 10.063574 -0.84125596 8.785083 -1.4240009 -0.4618191 7.783078 -6.333011 -3.4971998 13.181476 -3.819126 -2.2463593 2.5177429 3.438571 2.860113 -3.9861667 -3.9212277 1.7332088 -6.5815353 -2.1581883 4.436307 -3.5400748 -0.4189798 9.9162655 4.1158824 4.722155 -5.072123 -2.576963 -1.6858286 8.361224 3.2766414 -6.179775 2.564727 -4.8879194 10.093982 -3.1121595 4.09929 -0.28422642 -5.7544165 3.8559952 -3.5852532 4.6695886 -0.13115783 1.4423038 -5.945753 -2.292431 4.0467525 -8.9485035 -7.593111 0.71525455 5.6109524 5.7086697 -7.16776 -7.246674 -3.9003503 8.437362 -6.2503366 4.4609056 5.8519497 0.57406205 7.375607 -6.5680423 -0.56569403 -2.6784084 7.0550504 6.408812 0.66264564 3.6660662 -4.782746 -3.0163913 8.146806 -8.431314 7.1729703 1.9492964 -2.7292407 6.4668326 -0.7363809 1.9490248 -11.136766 2.520969 9.884191 3.0437212 4.1321 2.583471 9.404826 6.7800994 -4.3343368 -0.81105447 2.3557796 4.8158927 1.6858804 -4.591703 -7.4356737 6.686795 -4.259407 0.62536585 -5.385418 1.0492926 -5.79205 2.7607768 5.7052107 -1.3335136 5.377951 4.919285 5.6127567 -3.6701472 -5.301839 0.9745787 -5.453699 -2.1720333 -11.022621 -1.1145914 10.26435 2.2052488 -4.4202676 -4.8028517 -1.8774886 3.6958659 2.0075378 -1.3778322 -2.3045604 -2.4697824 -0.25135025 5.8412447 -1.5303545 3.6878083 -3.0523105 3.2299936 -5.7851024 1.8619804 5.78189 -0.3936228 -4.7193894 -0.8655777 2.8301024 1.3919162 8.702882 4.755781 4.534545 -6.585225 1.0940986 2.5122223 6.921297 -1.2956785 2.8412628 3.5109017 3.1491766 2.5190723 4.5078406 7.669661 3.5283191 2.110851 4.9007516 -0.38172308 3.2136326 7.0798197 2.1009636 -0.1267442 -5.7884197 -6.283149 4.671404 1.6192293 -0.51887023 -5.750545 1.8961974 3.1925154 4.997547 -3.6117482 -3.9273279 -0.24158743 -1.3083949 -7.9144287 -4.279019 1.2062054 -0.21017319 6.483505 -1.5832208 -0.6657865 3.596746 -2.3065624 1.5521889 4.9427075 3.2122648 0.29680127 -2.4677968 -9.738855 -3.8988218 -1.4034766 -5.640786 1.588064 -6.098517 -3.5252047 -0.9304374 4.83325 -3.3506482 -4.6691236 2.9077442 1.9999475 -2.769428 2.4643624 1.6385002 9.013244 5.7597876 -5.855036 1.5317893 -0.86368 -8.692457 0.6968359 -4.939409 -1.2749842 -5.8447304 -4.945671 3.1562238 -1.6335698 5.9144506 -2.2438037 -1.4836127 0.8062943 -2.9438655 8.273983 5.80999 -1.1262119 -2.7722726 1.1111214 -3.1350884 -5.423764 -10.3259 -4.6440477 -1.1288799 -0.1275158 -1.5380921 -7.108332 -10.222683 -1.6784829 7.951555 2.1856256 4.012589 -4.500846 12.835349 5.1568766 -3.6593637 -11.858488 1.9126085 -5.0130124 2.0150015 7.5372844	Ent-7alpha-hydroxykaur-16-en-19-oic acid is an ent-kaurane diterpenoid that is ent-kaur-16-en-19-oic acid carrying an additional 7alpha-hydroxy substituent. It is a conjugate acid of an ent-7alpha-hydroxykaur-16-en-19-oate.
11655698	2.596559 1.5813037 0.59648186 -14.175025 1.0222812 -5.6519527 -1.0787671 7.7789426 -8.015712 4.9563646 3.5613182 -18.396236 0.98967946 1.6967936 -2.8909285 -7.2327867 -5.098364 0.46649885 -9.123849 0.6467681 -12.111221 -5.579911 -4.63037 -16.136816 -6.2408476 7.415692 2.1239634 15.586922 -8.726217 -8.033022 1.1294131 -4.990415 -4.824927 8.639795 12.176261 8.127329 -6.93677 10.6463 -6.902774 8.515564 0.48760575 -11.693885 -1.6285391 -4.5155663 -14.911529 -0.2198518 -2.4488254 5.935709 1.3951075 11.224348 5.5803843 1.6034086 4.257151 6.26921 5.285278 -8.352904 4.518336 -1.2437394 1.6314545 -4.541924 -4.886903 -16.09115 7.2198486 18.26799 4.5915895 4.330832 2.4410264 -1.5229783 2.5380816 -2.5135489 -1.3244963 0.33442655 -9.800119 5.735529 -4.8233976 0.37420565 -2.7077036 11.31362 2.5975094 4.5936227 -10.29331 2.7423246 0.2844401 8.650857 3.4540734 -3.9561918 8.433903 2.5434155 20.247574 -4.534014 0.9236601 5.293126 4.830161 -3.675631 1.0117823 4.3404107 -2.3650808 2.5556862 2.4002988 9.8010235 4.4214697 8.239186 -6.1706686 -2.6411726 -9.1785555 6.5423794 -2.6969922 4.865642 0.65616536 12.417696 -8.18409 0.89662355 -12.40413 -1.1363324 0.11008097 -2.8217752 -0.68580663 6.349132 7.4038525 14.587939 13.517187 7.5711985 -8.41074 2.9770634 -0.20311792 -15.5899725 11.399306 16.160799 -2.5758712 2.450809 18.090538 -8.069553 -9.035711 5.1509 5.3672776 -3.7626727 1.048768 5.2526402 20.187733 -4.675309 -10.912986 1.8402396 0.057334185 7.1761208 9.675181 -20.425491 -5.155327 9.134626 -9.424381 2.9382641 -0.24663007 -3.0989673 -12.569449 9.001323 -1.0051252 -1.5927359 6.469589 12.474743 14.915882 1.093144 -9.897446 2.9173894 -5.871849 -12.746149 3.9989452 0.66123956 7.568291 10.163916 -5.9032297 5.5344777 3.201599 14.46899 -5.267851 2.8079314 -5.7541866 -6.7980223 15.793629 10.173067 -18.585064 -22.865347 4.358973 1.6884857 -4.461036 3.585999 10.344037 7.3928056 -1.6428663 4.2058964 6.969439 13.749144 2.9858222 18.38287 -6.668236 -4.6274757 0.04952851 0.1518575 -0.21500266 7.016876 5.6640162 3.184746 -5.8981843 0.9740657 6.0457635 8.439891 1.2891707 -9.125866 1.8937564 -1.0353045 3.728295 2.034012 -3.4523253 -3.0642893 -0.44797233 -9.766569 -3.900825 -0.24229372 -5.6131206 0.8111839 10.490742 -4.2818437 -5.2035384 4.1282806 -7.223716 4.957835 -23.167582 1.865152 -8.287244 3.0862067 -7.218642 10.511621 1.6061194 1.3850795 -6.8452725 -7.286564 7.3624983 -1.2914125 12.791803 -0.6194241 -2.8065155 -0.26237735 -4.769226 0.5930887 5.5612473 -3.9539313 6.0429773 5.454474 -0.7835372 -5.0485024 -6.8846765 4.599367 6.8571196 -0.5932611 1.9940426 5.322703 -0.029049441 -4.47313 6.518153 -5.934664 -6.2681456 0.23662995 1.5394619 -4.3623633 -2.6014323 -1.8125076 10.399521 5.2892632 4.676576 -3.926797 9.126103 -3.5009656 -3.6994436 -8.526248 0.45549306 1.2726171 8.340585 7.8640532 -0.13713114 0.33201605 7.276891 -5.373755 -10.04475 0.81142086 -3.5629463 0.7983769 12.109085 2.599272 -3.6729383 -1.836842 8.042709 6.496664 10.228728 6.5827513 8.384686 -5.95365 -1.7400005 -16.026676 4.3558435 1.4502213 3.325449 6.6442013	C32 mycoketide is an ultra-long-chain primary fatty alcohol consisting of a C27 chain with a hydroxy group at C-1 and with methyl branches at C-4, -8, -12, -16 and -20, all with S stereochemistry.
16210728	3.302779 12.411865 5.3269653 -15.832404 4.0703077 -18.207655 -5.824074 10.954857 -7.258272 8.786052 12.544308 -18.58066 -1.1881925 -3.9820485 -1.1612465 -9.331089 -1.1589553 6.2975984 -28.53016 3.6761773 -14.415521 -15.337216 -4.8032365 -28.639471 -9.234634 17.436684 4.9933863 18.005793 -10.501965 -15.567845 3.8725734 -11.2423315 -0.9412534 16.457964 20.793375 13.688224 -10.922418 30.474699 -4.42298 15.197578 -8.994884 -16.911535 -2.9139285 -3.6028895 -20.663912 0.70467085 -5.3632517 9.945319 -2.7350278 22.672655 17.480988 7.26375 16.141577 11.539336 16.788431 -13.444119 3.5758832 3.2566624 0.24303347 -7.5099993 -1.2189335 -24.148706 5.7402496 26.348816 8.26705 1.6623622 2.1114194 -1.6342626 4.3690014 -7.4493365 0.65526164 -0.9995465 -14.425666 12.898034 -5.4431844 -0.4752664 -9.827651 14.878324 3.2472434 4.906564 -19.062244 -7.846138 -0.60967654 16.782118 7.5859027 -4.469561 10.4063 7.1356006 27.497465 -12.521242 4.223053 11.009161 11.019093 -0.07000242 1.6956615 -2.3179085 5.943862 1.3274788 8.926636 13.621072 14.665286 9.522541 -15.687214 -2.7216673 -11.015429 9.703432 0.33182186 5.490285 7.3026586 19.43199 -13.507542 10.728469 -16.086166 -4.395592 9.191834 -7.13214 -6.4139385 12.081533 16.172373 23.10363 26.280998 9.290294 -17.275629 -2.4360914 11.1630745 -36.811314 21.553762 26.754124 -4.6798463 16.926739 23.130552 -9.911133 -13.7456255 15.847223 22.819876 -5.798627 8.876495 2.8977387 34.693848 4.360047 -15.755796 0.65614104 3.816842 13.082901 30.413885 -34.14746 -12.52037 27.111712 -22.101719 2.3708017 9.144328 0.80708694 -18.175581 9.216796 -9.402678 8.312914 18.611858 23.48236 37.033127 -4.970642 -28.235207 4.8221936 -14.650769 -16.165405 18.590082 1.6164742 22.892538 20.64347 -13.717014 14.600126 10.047358 22.535837 0.9500216 0.15830676 -6.463351 -0.710104 33.54572 18.028797 -27.233591 -28.3476 -1.6943817 3.566021 -14.10908 5.2883687 15.7013235 8.107338 -2.4164603 -2.6315095 12.438831 17.926275 7.7976 26.904886 -4.848243 -0.51705647 0.38490385 6.7524657 3.0151827 14.765705 11.823392 3.0454755 -12.124956 -1.455151 9.093272 11.794602 5.2538314 -15.755712 0.27994934 1.2063944 0.85180324 3.4783113 -5.4820595 -2.7623887 7.594455 -18.852337 -1.11678 3.2086525 -14.765705 -3.9383762 18.49086 -10.159076 -7.025849 12.955863 -10.524595 12.956543 -36.583973 1.4772798 -14.407487 2.4100585 -12.879431 17.921814 -0.5794802 4.0288615 -11.353644 -8.125325 2.799002 0.38696972 25.371655 0.85999644 -14.671526 -1.4615166 -2.3020856 -6.626699 6.4673367 -6.723658 11.999688 8.622726 4.3501177 -8.854134 -9.383293 16.354298 15.014154 0.28536642 -3.0201302 9.153368 4.645318 -3.8333507 13.739507 -20.100733 -15.926636 -6.232034 2.1850703 -14.265235 -1.9175628 -8.436889 10.907016 -1.1204784 5.620956 -8.893465 21.37244 -8.374031 -9.812433 -7.8572836 1.4108337 5.4674263 9.135605 27.319944 -8.847999 -9.912247 17.528845 -4.8499403 -10.861188 -1.2110726 -3.803359 -3.0466504 24.350574 5.0528393 -0.48669285 -2.6713142 19.1966 13.213767 19.557718 1.5508535 21.065538 -3.4416873 7.772902 -21.265234 9.166643 -1.091664 11.985965 11.664512	1-O-(6-acetamido-6-deoxy-alpha-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine is a glycophytoceramide that consists of phytosphingosine having a 6-acetamido-6-deoxy-alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen. It has a role as a ceramide allergen. It derives from an alpha-D-galactose.
16737295	-1.0104933 5.043632 -3.3938212 -2.5755563 -4.201431 -7.5801 -5.874465 0.22978202 -0.11317001 0.835087 12.266864 -10.247339 1.6511941 15.5135765 5.4824553 -1.8434367 7.5770044 -0.19722366 -16.148438 6.3396997 -3.1810312 -7.2990656 0.34102064 -4.9561234 -4.4998636 -2.6781604 1.6923426 14.439432 -2.7701857 -2.7239711 1.9918805 -3.1025605 3.056318 6.1415076 8.602143 5.6901774 1.7094579 2.0210085 1.0749094 -2.8810992 1.031668 0.25786936 -4.4957113 -8.998569 2.686279 -4.1376247 7.7590566 -6.941663 4.576393 5.1451755 8.609596 -1.3954313 4.3841314 5.047889 0.05732532 3.0374653 -6.922859 -3.0473192 -3.417633 -3.600045 -2.8974843 -4.0676336 -2.7905374 6.8991804 -1.4164631 -0.3384627 5.3225455 5.7842445 1.5243313 0.4707542 4.1539536 -1.7939072 -3.7671895 -0.037143365 -2.9027703 -4.3119397 -11.539424 15.236483 9.728967 11.216843 -2.9464424 -4.3930697 -0.12254969 2.741305 1.3136919 -3.6277368 -4.1570945 -4.5057845 13.682919 -5.1427283 -3.641693 -3.4639592 1.7043738 -0.03222485 -0.5619018 3.0009007 2.5653577 1.9211102 -2.8141444 -0.018968709 4.302229 -10.724076 -8.531554 -2.6080327 1.9511834 3.1268046 -0.5353447 -4.090852 2.2244744 -2.0093439 -5.104775 -2.0638022 -5.7227416 -1.9645303 5.3604817 -3.1256418 -2.6037047 0.14494209 4.4267187 8.268257 6.9414268 0.58022356 -2.3674953 -2.2703295 7.5743427 -12.030902 10.569543 4.8929563 -7.7867875 3.1504233 4.4026966 -0.15896794 -10.555501 2.657249 11.219242 4.2699356 0.083181426 -2.2180762 6.13197 10.027687 -3.0049133 -2.2737474 -3.9052994 5.4436336 10.042596 -9.579805 -2.7253196 3.4771442 -7.5604105 -2.9293966 5.288584 -2.3773606 -17.546345 5.1747713 -1.276867 0.7251428 4.757481 2.8985653 2.13355 -7.8590436 -6.849355 4.911226 0.18898037 -4.900281 9.705417 -3.1855543 12.015673 9.067888 -3.58434 -5.123664 -0.552703 7.7690144 5.156668 -1.7287962 -2.1594887 -0.8766216 5.71266 2.4703722 -2.2908168 1.8836778 2.3639944 -1.3021597 -8.959468 -5.253125 3.0374959 -3.6892986 -7.471999 3.6602626 2.573546 2.5275745 2.796288 3.4698699 2.3912 -0.013100803 -2.5322895 -0.23426351 5.222025 -4.462596 1.3666167 1.5742605 2.2544227 -4.4172597 1.9346713 5.3643894 0.1215982 -0.3512108 0.076037526 -4.10142 5.7762194 0.5589457 -1.4898481 3.9009488 0.5855822 -3.2039986 1.212603 0.64324605 2.8642025 3.2563887 -0.5272708 -1.8019879 1.1695213 -5.7528334 -5.316712 0.8729383 -6.232749 -1.3017318 4.819892 -4.335527 1.4155731 -1.8849978 6.966498 8.9398575 3.8605533 -2.7622237 -0.33749717 -2.4744403 -1.9074664 -1.426701 -2.188405 -5.184225 -2.3247128 -6.080622 -4.057385 -2.1683607 4.027821 0.77586615 0.8703383 0.4103914 -3.3297074 0.22362757 1.0702236 6.412688 4.6316586 1.2039745 -1.9443332 -2.7827678 4.541451 -6.1220384 0.9023367 -3.85515 0.5572132 -6.9025474 -5.741081 1.2254442 -6.0826173 3.5731878 2.2492478 1.7327998 2.2134395 4.76062 3.655221 -5.92858 0.7713999 8.431451 7.988144 0.17481706 7.086425 6.5711355 3.4457963 -2.7174675 -15.389033 -1.9764409 -8.986864 10.081721 8.136627 -3.7810354 0.60401237 -0.024856165 7.464513 3.3795002 0.9714475 1.1923212 9.103432 -3.19435 2.1616285 -5.7856755 0.2512195 -1.1971488 1.3462989 4.7367697	Cyathusal C is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1, a propan-2-yloxy group at position 6 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a delta-lactone, an arenecarbaldehyde, an aromatic ether, a cyclic ether, an organic heterotricyclic compound, a polyketide and a polyphenol.
7259353	-1.392012 2.885049 -2.278844 -1.014694 0.99371564 -4.1915274 -3.7888258 1.3734465 -4.0124345 3.5164309 1.9936748 -3.3290362 0.49723488 0.2291545 1.8595417 -1.4404304 1.0318213 -0.554771 -4.5985374 2.2922359 -1.623203 0.41143563 -0.12477023 -3.151943 0.7290469 -0.36647975 -1.0950636 2.5682707 -1.5297378 -3.4701104 -2.1140347 -0.20766881 1.2033954 1.1326504 -0.4039341 1.4838581 0.09657164 0.8469761 0.54794 1.1599826 -2.4649522 1.9800421 -0.30886218 -0.08288756 -2.2904854 -1.5920824 2.840271 -1.9151704 -1.9567537 1.3233659 2.9988496 0.14972556 1.4357554 0.6629513 -0.3302855 -0.82939625 -2.4197166 -2.723627 -2.7627718 -0.11745773 1.3861853 -0.8626578 0.854787 0.30406725 -0.9881568 2.4079635 -0.8694451 -0.07335794 -1.9864228 2.0509412 0.6890663 2.3287573 -2.949195 0.6405761 -1.3385202 -1.3702987 -2.198588 1.0371956 1.4721165 3.7150512 0.7270449 -2.2359638 -0.84061164 1.2633514 -1.5572345 -1.4223721 1.5213125 -1.2604451 2.4552476 0.47661132 -0.7917413 -2.4706085 -0.7159911 1.883913 0.35340625 -0.408572 -0.83211935 -1.6216344 -2.7835894 -0.26933467 -0.7708406 -0.2931741 -2.1313274 -1.2587371 2.6235514 -0.039463192 0.9041411 -1.821709 0.52176684 0.87063015 -0.8344841 -1.4457445 -3.1022165 -0.87335074 3.2737637 -2.5175624 3.1514637 1.0211139 -0.22681555 2.3383574 0.04601982 -1.4006063 -1.6314075 -0.72049135 3.3612876 -2.2591107 1.9446207 3.0802062 0.80720145 0.67092764 3.1064198 0.03630037 -2.5221467 2.0294328 0.8148366 0.060852885 -2.5292735 -3.0592241 0.032616347 1.4184037 -1.3446782 -0.37448394 0.8084094 1.7544101 5.904213 -2.1934752 -0.52184993 1.3735187 -3.9754446 1.3507042 4.7051673 -3.098628 -4.020016 0.7340835 -0.2276663 0.19720781 1.5433569 -0.4436768 1.2015432 -3.6362207 -1.2764796 -1.0605052 -1.3883692 -0.90654916 2.814894 -1.2254479 5.973124 1.8315439 -1.2683946 -2.6076999 -1.2252265 -0.8244024 3.4376638 0.19218943 2.3106916 -2.124281 2.811885 0.68291044 -3.7285943 -1.9945428 4.1216626 -0.19219528 -2.5631068 -1.612461 2.1060534 0.97483045 -3.7472007 0.031437367 -0.28424382 0.30742186 4.8228664 -0.9856763 -0.19796522 -1.0214324 -4.789701 0.18996535 2.3921084 0.5979314 0.28899077 -0.670817 -0.9570589 -5.8531184 0.73894 1.5380261 0.7703127 -0.27990752 1.0376685 -0.7446095 3.122305 1.54861 -0.8506129 4.2757945 1.2165247 0.26280674 2.6303864 1.4846883 -1.5821321 1.2768364 0.045110144 -2.1063528 1.3573273 -3.8028367 -2.0731158 -1.6814805 -4.477837 1.6225636 2.2888365 -2.1520224 -0.59233546 -0.58877933 0.38383576 3.4064088 0.22385699 -0.2628638 -1.5666809 0.7641147 -1.5548027 -0.62223834 0.31796148 -1.241068 0.82908314 -2.2058504 -1.2567649 0.6454119 -1.6030163 -1.957261 2.1575396 -0.6352646 -1.5182879 2.8274984 1.5136665 3.4536612 1.1516688 0.31424558 -1.7273088 2.0160203 2.0285015 -3.1311076 0.29871574 -2.7265606 -0.904829 -1.7209209 -3.3742104 -0.08271318 -2.6262145 -0.98127973 -1.2801764 2.6828408 1.0588368 2.5580912 -0.96585816 -1.1745824 1.5265672 4.3748317 3.6555407 -2.7047696 1.3091024 2.4918938 -0.27332357 -0.24600202 -3.4528053 -4.047555 -2.2984197 1.5500402 1.8045825 -1.8850803 3.2457018 -0.32169744 1.7037331 -0.6881293 1.4012573 -0.08418443 1.9247526 -0.9681393 1.5405667 -1.9117341 1.5142144 1.3138006 1.4268658 2.6741955	Benzamidoxime is a member of the class of amidoximes obtained by formal condensation of the carbonyl group of benzamide with hydroxylamine. It has a role as a genotoxin, a bacterial metabolite and a mammalian metabolite. It derives from a benzamide.
5280500	0.6450805 1.7547388 -0.04047644 -2.489229 -1.8748132 -5.0526857 -1.0775597 1.6235397 -1.6403961 1.7931018 3.4253445 -3.108235 2.06031 -1.0939119 0.39023313 -1.4190502 2.6322792 -0.07971451 -4.8890944 2.9724514 -1.0013834 -3.9712923 -0.427637 -5.4000587 -1.9954519 1.0178202 2.925546 5.1672015 -2.3431687 -3.9287934 -1.8958087 -1.4996786 0.6272597 3.3446817 3.0853 3.7712212 0.71505165 3.7000346 1.3737328 3.9310763 -1.3801771 1.1829107 -0.23784126 -0.9390995 -2.9079263 1.2772259 -0.2697761 -0.40606353 -1.5890405 1.4871179 3.009208 1.3545189 0.0626996 2.6363075 1.2346795 0.33209625 -0.8646692 1.1857129 0.9084653 -1.3250213 0.6562081 -1.5297838 0.7579889 2.6534576 -2.6908336 1.3287894 1.7035487 1.7542981 2.6272662 -1.299484 3.447952 2.3307257 -3.4134161 -0.20535602 -1.6191574 -1.7496779 -4.896214 1.8205569 1.981046 3.2695796 -2.3917236 -3.13503 -1.0625123 3.164953 1.9046527 -2.0158627 -4.3996453 0.89298177 1.7704588 -0.8984074 -0.3201818 0.5195389 1.7501382 2.9318318 -0.65270483 -0.2970073 0.41107792 -2.655259 -2.468404 -0.2949785 1.6393185 -1.2216728 -2.7730682 -2.2268016 -1.444871 0.45500165 -1.9863207 -1.0804801 0.57251954 2.0971026 -0.51761097 -0.8084738 -4.491125 -2.2507546 1.223925 -0.80612814 -0.44831026 4.175699 0.6033515 3.6130474 2.3121703 -0.93558365 0.48757112 -2.2748108 1.3901985 -3.3362296 4.019343 3.8326395 -2.4210691 1.4527241 1.5404384 -1.3170754 -4.155235 2.4344728 3.1205342 0.32231686 0.19908437 -0.503461 7.051113 2.3778398 0.37617648 0.14710428 -0.4455186 2.615304 3.6502268 -6.9151626 -2.9018161 2.6546414 -0.52472234 0.26531768 -0.28936782 -0.733185 -2.7007236 0.3394372 0.9742601 0.58360404 2.3450053 2.1481674 4.692725 -2.0904596 -5.411018 1.609596 0.8288358 -2.0781024 1.0552778 -2.245402 4.4535866 4.019519 -2.8825376 0.34794283 -0.1948031 3.6624064 1.717422 1.5867746 -0.7090254 0.52806985 4.915414 2.8544488 -1.8430564 -2.065957 2.772836 -2.9101791 -5.0226893 0.6204324 2.2884223 1.0066929 -3.9483728 0.079113066 -0.4456483 1.2975317 3.9906678 2.9947627 2.4247973 -0.7284307 -0.15664133 2.0666587 5.2037096 0.53634274 1.7009282 -0.48286688 -3.3055449 0.24444777 0.70761645 2.3584585 -1.4625168 -1.8993279 2.3679402 -0.81838584 2.1299868 0.30026594 -0.031694636 1.2646319 2.036849 -2.4111297 4.163493 -0.6905458 -2.47745 -3.479325 2.4665577 0.06871775 -0.27410698 4.544701 -4.3909516 3.2770352 -3.4069436 2.290343 -1.8034303 3.360568 -1.3219162 1.4246042 1.2687501 1.9191535 -2.2717764 -1.4945502 -0.71807075 -0.8651656 1.8513974 -1.614762 -4.1762104 -1.67639 -0.2866454 0.15739651 -1.4530705 0.072163954 0.7830304 -1.5421613 -0.77459705 0.21246576 -2.4153414 0.16919616 3.8615634 1.4276527 -1.9632564 0.60290766 -0.75090015 -1.4491489 3.8788261 -1.4320632 -0.27057797 -2.4993324 0.63818485 -3.874893 -0.95065 -1.347487 -1.6180503 1.6011628 3.7483914 -0.48618498 0.9760242 -2.602745 -1.3768827 0.20868625 2.7707677 3.5345917 -0.22863497 2.0173626 -1.8995684 -0.46918535 -1.4319911 -0.6782328 -4.1231675 3.0046282 1.3287712 -0.6022905 -0.12903795 0.12576377 1.3980781 -0.5424227 1.7481271 0.6407703 3.5545104 -1.5151113 0.7430764 -1.2983441 -0.81688523 -2.35877 0.9147655 -0.613917 3.3967094 3.0351365	Maleylacetic acid is a 4-oxohex-2-enedioic acid with a Z-configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a maleylacetate.
11439	0.69557726 3.1229951 -3.0239894 0.82602894 -1.6424623 -0.1824606 -1.3367916 -0.1779604 0.37851718 -0.57938135 0.3904817 -1.7787739 0.51691467 4.071329 -1.3867916 0.31889442 2.077664 1.6528383 -1.3038661 1.1427934 -1.6294453 -0.3841449 -1.0543416 -0.36907765 -1.0749078 -0.5037252 -0.95186496 2.0713632 -0.3695093 -0.7522287 -0.57344574 -0.8102585 1.5983641 2.1789098 2.1334987 0.8966694 -0.2550261 -0.45516446 -0.9207885 0.32845706 -0.114007674 -0.056785434 0.40017864 -1.2763945 -0.9177684 -1.260613 0.8458144 -0.12336177 -0.7533809 -0.6628027 1.5022086 -0.29604024 0.058151454 1.2541685 -0.96233255 0.34708822 0.32514232 -1.3241935 -0.55247915 0.26441038 -0.49167618 0.6005807 -1.1176052 -0.084151186 -0.5187253 0.71089166 1.0121719 2.840391 -0.42410055 -0.19263029 0.27856416 1.3468411 0.61375254 -2.0422072 1.9650235 -2.415841 -1.1208797 2.4657607 2.8628457 2.8357215 -0.066246256 -2.6680388 0.087991744 2.9012737 0.4388615 -1.0023049 0.5626043 -0.47067815 4.2555523 -3.006328 -0.16687068 -0.38311192 -1.1365554 0.56080973 -2.1838696 2.1758342 -0.44696075 -0.50894505 -1.3111775 -0.20174487 -0.78738683 -2.7048507 -2.5216093 -1.0017965 2.3661041 -0.51984024 -0.24729356 -1.6466299 -1.3459723 2.3703394 -1.4562025 -1.4715383 -0.28998277 0.19725342 1.9389323 -0.08339396 0.18915659 -1.4567502 1.6001661 1.597141 0.4790123 -0.41418335 -3.2170224 -1.5568782 2.6098197 -2.227271 3.6263783 1.368178 1.0957607 3.2497306 1.9759251 -0.59235644 -2.5934794 0.42711547 3.772352 0.9453375 2.478231 1.4852593 1.3492863 3.139722 -0.4622568 -1.0201659 -0.31292993 2.9025548 0.5158034 0.6699321 -1.5401862 1.9493603 -0.266007 -0.84494036 -0.33365715 -0.12843506 -4.317912 -0.4658541 -0.17582923 -2.0806746 2.4700844 0.01875589 0.42599007 -1.7129312 -0.35317788 1.5113919 -4.268314 -0.74699306 -0.28591955 -1.9733765 1.724626 0.4603972 -0.75140625 -1.5298265 -1.7367789 0.6216178 1.1716868 -0.76801103 -0.3402427 -1.2547863 -0.80559313 1.7202845 0.5094106 2.23705 0.75331897 -0.046766907 -1.6825594 -0.9429949 1.6910831 -1.824713 -0.69277006 2.2640822 0.401999 0.25195315 2.773336 2.0637255 2.3853366 -1.4844 -1.9789248 0.6481288 2.1774802 -0.6288533 -0.9384224 -0.11843534 -0.009733237 -2.20476 1.5270519 2.090512 0.9584944 2.0737126 0.8740071 -1.6868426 0.5060267 1.0396482 1.3102072 0.9805773 1.358483 0.4146458 2.3697133 -0.20351398 -0.0077274814 -1.1172907 -1.4390508 0.6977037 1.8661073 -2.871845 -1.1727208 -0.86309874 -1.6520923 -1.6441852 1.5183741 -1.9963404 -0.89333975 -2.0003126 -0.32307196 0.008223742 1.837884 -0.5447217 0.17206576 0.16607979 1.0048776 0.14553912 1.7153494 -1.1859994 -0.7859483 -3.4744673 -2.5100503 0.5749464 -0.9769345 -1.4101634 2.2735264 1.5779214 0.56719816 -0.19342592 2.6579123 1.4470633 -0.3069095 0.14766498 -1.6196173 1.1691166 2.1663198 -1.5233191 0.77546096 -1.1504095 -1.3260942 -0.86279505 -2.548552 0.9715821 -3.386727 -1.6448522 -0.1891936 -0.091378495 1.171428 0.4267649 0.76703626 -0.15367305 -0.6283202 2.9453025 0.82599854 -0.9119997 0.7497306 -0.26168257 -1.7173601 -2.7880983 -3.89086 -1.8740277 -1.650195 1.1250454 1.6819319 -2.33916 -2.0805845 0.5394289 1.7663565 0.42402673 -0.5407597 -0.6497049 2.6852338 -0.5592234 0.4708681 -1.8539796 1.3878355 -1.5688902 -0.6122619 1.4264115	Succinimide is a dicarboximide that is pyrrolidine which is substituted by oxo groups at positions 2 and 5. It is a pyrrolidinone and a dicarboximide.
10020	-0.63116395 1.2991347 -1.269838 -2.1448205 0.15928058 -3.2995796 -0.7457974 1.8330169 -1.6019682 1.3982488 0.8644795 -2.540475 0.7332989 -2.7293787 -0.6664957 -2.62609 0.6036736 -0.7765481 -3.6119409 1.8539584 -1.5791638 -2.2602239 -1.0327696 -3.2821717 -0.34349045 1.0671768 1.9448874 1.4205654 -1.5473094 -3.1479638 -0.83036333 -1.0390682 0.72272533 3.2799804 0.79488844 2.0347674 -0.63681924 2.765056 1.2923151 3.5517023 -2.552975 0.77677524 -0.6939805 -0.435829 -3.54455 0.006620437 -0.28610373 0.43219113 -1.202821 2.018253 1.6460264 1.0022386 0.71973866 2.2459176 1.2303994 -0.041193016 1.178784 -0.10221855 -0.6596118 -1.8745097 0.84460133 -0.7595015 2.012323 0.80485684 -2.0303442 1.3178141 1.8048501 1.1665009 -0.08861333 0.7328733 1.8474125 2.2076674 -3.1431847 0.20729764 -1.1177653 -1.0002773 -1.6710415 -0.57189304 0.6082867 2.3019636 -2.1216092 -2.9755714 -2.3190913 2.5330102 1.7555645 -1.7834816 -1.398174 1.504417 0.97149336 -0.03593737 -1.1383908 0.70680916 -0.34675062 2.5353336 -0.32218146 -0.26810813 0.44781283 -1.7412095 -0.9428588 -0.22521588 1.6060947 0.093647614 -2.138624 -1.2021189 0.106763974 -0.9926469 -0.85790133 -0.5719657 -0.343152 1.6411185 -1.2873808 -0.55480254 -1.8663402 0.033874117 1.2345082 -1.2071589 1.5766308 1.5751901 -0.46234113 2.2066927 0.7239671 -0.6136639 -1.3099338 -0.44294524 -0.006413143 -1.9137218 2.8710153 2.285719 -0.5154506 1.1259305 2.785129 0.09157258 -1.6070987 1.9924216 2.1243865 -0.7057384 -0.6966322 0.30213892 5.1559877 0.97622645 0.008230083 -1.7787869 0.49509686 2.0327365 2.8494399 -3.240872 -1.4678952 2.5185475 -2.2345207 0.23909745 1.3183585 -0.35713017 -1.198597 0.34946606 0.059825875 0.14234985 3.495474 1.5326658 2.3210504 -1.1936234 -4.1767507 -0.5071679 -0.8254816 -1.6437159 1.1429578 -2.6369758 4.1301665 1.733327 -2.4460573 -0.3307036 -1.2141583 0.7110318 2.101308 0.49786732 0.70002323 -0.73635465 3.1142256 2.8706303 -2.1180146 -2.709521 2.012873 -1.3939446 -2.1468713 1.0641943 1.9039751 1.1804957 -1.6941177 -0.45065102 1.1985421 1.5018117 3.457172 1.7033441 0.74257874 -0.6707904 -1.997791 1.0205369 2.630526 1.4142209 1.3149333 -0.8896594 -2.8246822 -1.1566255 0.3117082 2.4212193 -1.3743472 -1.0234617 1.6446954 1.5905672 1.4191686 1.8600818 0.57142997 1.2585914 0.19140978 -1.3862816 2.6851745 0.31239766 -2.6678538 -0.96264607 1.5530645 0.37880033 0.08828466 1.4858582 -2.2072334 2.0741084 -2.4932456 0.6146636 -0.64789784 0.9820728 -2.629085 1.1160417 -0.7647458 0.5784425 -3.2676542 -0.93616754 0.48018909 1.5642507 2.0655591 -0.43965083 -0.50161266 -0.2485369 1.562922 0.92591405 -1.1331598 0.48152852 0.032467455 -2.4801624 0.50515664 -0.22296496 -1.2444355 0.46610522 3.8069997 0.25454125 -1.2313824 1.4381616 -0.9262872 0.8835536 2.522252 -1.7250868 0.53356767 -1.4092611 0.7279913 -3.1424923 -0.30322722 -0.36915952 -0.13853359 0.42410633 1.3630755 1.766941 1.7752173 -1.3897343 -1.7995784 0.91689676 2.5952077 1.6418937 1.2743666 -0.6332746 -1.0524018 -0.31339863 -1.0503325 -0.1404781 -1.8289232 -0.26329857 1.1669414 -0.8129495 1.5932815 -0.90058804 0.27571654 0.44487262 1.3209038 -1.8927284 3.9475913 -2.187759 1.6878794 -0.45406932 -0.35963973 -2.905265 1.0056559 0.35769367 2.4492943 2.232835	N-carbamoylglycine is a member of the class of ureas obtained by formal condensation of the carboxy group of carbamic acid with the amino group of glycine. It has a role as a rat metabolite and a xenobiotic metabolite. It is a N-acylglycine, a member of ureas and a monocarboxylic acid. It derives from a glycine.
1130	2.0030706 7.0533395 -2.445151 -3.80146 3.1241565 -0.11496124 -5.627938 4.790608 -0.89517444 3.9756317 2.7700827 -5.8037724 1.5953492 12.237589 2.536172 -4.941742 1.3171992 0.6176913 -8.810441 2.6230981 -2.3415856 -3.5797777 -5.358432 -3.4712386 -3.4440851 2.593477 -1.9570541 5.347569 -2.2272878 -5.073265 1.1266136 1.6813302 2.5004234 4.056892 4.631214 3.3371534 0.5651423 3.9008422 -0.6816651 -3.117193 -1.6970174 -0.31669196 0.65200055 -2.2232053 -5.055343 1.4694653 5.9290676 -2.7662282 1.4259839 -0.7052186 2.676617 -2.083048 3.8297021 3.1067176 0.118202135 -1.4805907 0.3202814 -4.6549788 -3.0932622 -4.1704288 -0.5726657 -2.7599661 2.2257514 3.338549 -2.1294575 1.0665169 -3.437367 0.36550748 -2.3693364 1.0378298 1.3553787 1.4263203 -5.714165 -4.221595 -2.4603457 0.87960994 -5.535418 4.5738926 5.2469525 4.84707 1.3248845 -2.52214 2.776442 1.6257405 -2.9029677 4.1614733 3.654206 0.6621891 6.041191 -2.9594588 -6.562591 -1.8380282 2.1674604 -1.4933035 -1.0708622 1.7775111 2.1718013 1.4147274 -1.042888 1.3278633 0.9462248 -4.6445045 -4.5410676 -0.76952606 0.0072363913 0.26099992 3.7776864 -1.6430848 2.7236679 2.5223842 -2.701663 -0.7541878 -6.4663897 -5.4104214 4.851129 -1.2413328 4.5872655 0.2799871 1.208078 7.343788 6.9795313 -2.6304939 -6.449963 1.4402877 4.867039 -7.9649706 9.793316 0.7778646 1.1819738 5.966059 5.2425017 0.03928849 -6.8804703 2.4389617 9.886241 1.8592675 1.2139734 -1.197025 7.9090466 7.309752 -3.844247 1.284387 0.3171628 3.015541 5.6206603 -6.553586 -3.0914803 5.924932 -10.082289 2.7388735 6.386418 -1.5801668 -10.8490305 0.0047686864 -2.8163548 -0.6975272 5.2915807 4.298268 5.4633694 -7.310135 0.056411743 0.9466094 -7.5594773 -3.8617857 3.5820339 -4.2506804 6.78645 3.9047313 1.566576 1.3165195 1.8198371 -0.82038397 5.916639 -1.1277939 0.787863 -1.8764762 4.029824 1.0112915 -0.13986579 -0.85707986 2.638058 -0.7951676 -0.80931324 -5.7295413 5.6426954 -1.944724 -3.2650619 3.0018485 -0.41608307 -2.0272248 10.972405 3.0429275 -1.493932 -0.30492744 -2.6944304 -2.3371584 -3.718667 -2.6009374 0.14176597 -2.2851758 2.1278706 -6.270087 3.6366475 3.6964722 -0.010584526 2.565826 0.08549597 -3.6876779 6.9991684 2.4885283 0.41697326 6.6885138 3.717114 4.488242 1.332962 2.803228 0.23783049 6.123292 0.9178829 -2.7958996 0.9487385 -7.981177 -5.1196117 0.29540524 -6.6521244 -3.106716 3.2225225 -4.6593084 2.3952103 -5.7037067 -0.16037901 4.6069517 0.5763036 -4.0626535 0.18059684 0.5092118 1.8649628 -1.0165277 2.8791907 1.0530964 2.0136962 -6.1084003 -3.3527582 -1.1687744 2.089392 0.19165628 4.3577213 0.6271273 0.46796367 1.2603291 1.6834058 3.835136 4.219967 0.0065354705 -0.2628216 0.40284407 3.026176 -4.87371 -1.5412288 -7.303283 -1.1725038 -3.339895 -5.587175 3.447001 0.026964873 0.9788716 0.38135108 2.4631448 -0.3349986 2.828734 -1.4407703 3.9996967 4.856701 2.6117435 6.201329 -3.5101395 3.6526637 0.7310772 -1.1603276 -0.58859515 -0.16717792 -3.5572407 -2.9010715 1.7075446 3.5715728 -4.4443445 2.9136844 -0.11185935 0.641888 -2.0329216 2.1846223 1.1376399 3.569275 -2.1864958 1.2631416 -6.3391523 -0.63731205 5.0976877 -0.12198095 0.8799689	Thiamine(1+) is a thiamine. It has a role as a water-soluble vitamin, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a thiamine(2+).
86289699	1.0739828 3.4549716 0.6040736 -5.949887 0.11194578 -8.771454 -0.9840965 4.5474133 -0.057760745 3.1329648 2.4563744 -7.8867908 -2.9711666 1.8358736 -0.48676074 -1.7007337 1.0429412 0.6580744 -14.933435 3.6348088 -7.078145 -8.631155 -3.3624523 -10.838786 -4.936757 6.306084 0.6253634 10.084507 -3.2048354 -5.380146 1.8757882 -3.947329 0.45231533 7.699997 11.196116 4.4716964 -5.728221 12.917847 -3.094496 5.0070863 -6.0821943 -4.5532265 -0.16886465 -1.6896617 -8.256531 -1.4581015 -1.4997925 3.2423337 0.3017649 10.7604 6.7959 0.039630204 6.971942 3.495652 7.4364076 -4.2641125 0.72579443 2.4660778 -0.30980632 -2.3655586 -0.8241904 -9.737671 1.6440208 12.522039 1.189936 -0.5485581 1.3472787 1.9138131 2.7649004 -5.1356254 -0.32378015 1.8994526 -7.832725 6.009991 -1.2844855 -2.525357 -6.259184 8.193819 1.3893522 3.6878185 -9.696477 -3.6114082 -0.9856489 6.3249054 3.8361008 -3.312496 3.9883232 2.4206817 11.567195 -5.5721354 0.10737805 4.2121725 3.9966831 0.20062962 -0.72433877 -1.0270592 2.009308 -0.15236224 3.6205134 3.12365 6.5179305 1.7620523 -6.986587 -1.9056892 -2.3758366 5.7243714 -1.6563056 0.31465468 1.3518196 8.397929 -6.280084 4.181353 -4.120963 -1.0998679 5.2621803 -4.651502 -0.9600818 4.8190894 6.7984834 8.685746 9.713814 3.9339166 -8.438132 -1.4440621 3.3667014 -16.505821 10.417291 9.680332 -5.046386 4.8872848 8.170776 -4.100083 -8.516997 7.3944736 10.867495 -0.6093059 4.8680353 2.6871676 14.45939 4.0072083 -7.5973864 0.78389716 -0.009496471 5.2021766 13.212575 -12.567157 -7.2670007 12.979076 -10.049556 1.8299845 4.806094 0.943275 -8.940136 3.4791162 -3.8352652 3.9931316 10.438655 10.483809 15.358532 -3.0082643 -13.494899 1.5259833 -6.928534 -5.807742 4.100901 -0.45421028 12.712893 10.613598 -6.5887084 4.2780848 4.792949 9.537872 0.6430651 0.6882563 -2.7932181 -1.7787696 13.73984 7.678962 -10.408296 -9.715767 -0.47901154 0.69556963 -7.053933 2.0331323 6.533984 3.0198946 -1.9321423 -2.1345906 4.3219266 7.2266617 5.351299 11.3097725 -1.0620066 -0.9257407 -0.28195822 2.9830358 1.5325613 5.8446894 5.403337 2.3728483 -5.0132275 0.6331693 4.8128233 7.570423 2.834036 -5.641609 0.39859322 -0.36777258 0.0026922137 2.5312188 -0.88637185 -1.7743092 -0.8201984 -7.9993496 -0.70734084 1.7403034 -5.0503154 -1.7177038 6.61182 -3.929491 -3.2088535 3.3315477 -4.50058 6.3301353 -14.241184 -1.0891187 -7.224322 2.2514665 -4.0898895 6.576625 1.1448056 1.8698392 -3.9073403 -2.5106425 -0.35607776 0.74523723 11.833167 0.810404 -6.528465 -1.7367662 -2.9517047 -2.1819234 1.0138079 -0.87717974 5.0829134 2.6237674 1.8407531 -3.2450545 -4.4700203 1.75395 6.8075914 -0.06496975 -3.44357 3.4695542 2.573719 0.59310436 5.6477532 -9.351069 -6.04572 -0.6868663 -2.4006605 -5.1463647 -0.53920245 -2.2685592 4.0949135 -0.48623732 3.1817043 -5.1203294 7.828967 -2.562181 -4.198923 -2.9351695 2.0283523 1.2669007 5.751415 10.683844 -3.119913 -5.4952073 4.402548 -2.3298142 -4.826597 -2.4110126 -0.018816337 -1.2039713 7.2371836 -1.3278184 -2.4419034 -2.1154337 8.703702 4.235813 6.61439 -1.7979665 10.560794 -2.4085495 1.3514583 -12.185446 3.1270394 -1.8390331 5.100347 5.5898247	Ascr#28 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (15R)-15-hydroxypalmitic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (15R)-15-hydroxypalmitic acid. It is a conjugate acid of an ascr#28(1-).
71627302	-1.2503794 4.4078264 -4.581505 -4.058804 -2.6012673 -8.213811 -4.526398 3.6636958 1.4527283 0.04667189 6.908406 -10.215459 1.3268238 13.617594 7.4524364 0.041608155 8.048565 0.6837027 -12.466303 4.895071 -3.9786663 -8.544998 1.6344054 -7.233232 2.9443605 -0.11889535 -0.35546753 10.383025 -4.254412 -3.9372005 -1.1391795 -1.5544294 5.646747 6.3910937 0.47184855 6.710018 0.0967219 3.3545747 1.2235776 -0.74331826 -1.9493283 0.10792653 -0.30154997 -10.554216 3.4236057 -0.87344456 9.629081 -5.0472827 2.1068795 7.389252 6.200625 -1.0142814 3.2022362 6.6641254 -1.1203701 3.0444956 -7.9806685 -5.0649056 -1.9764851 -1.6511984 -3.0369155 -2.7484775 -3.1722498 0.7962278 -2.479251 -1.0838009 1.9872737 5.5359454 -3.8051343 5.8231287 6.7086015 -0.32559863 -1.6297764 -2.630879 -3.571276 -6.825664 -7.9542146 10.459978 13.018 10.949934 1.6162448 -5.812768 -0.80809003 1.1531365 1.4320822 -2.1030369 -1.7771051 -3.330433 10.490359 -5.1457086 -2.3320842 -4.997899 -2.075193 -0.25572455 0.8669693 4.552967 2.1835432 0.9983987 -7.243532 1.5137464 0.48669016 -12.0824175 -10.404142 -2.0169532 4.975569 -0.5435113 -1.793149 -4.2032294 2.1335962 -2.5733008 -4.5499773 -1.5462236 -1.3698004 -1.4608479 8.873473 -4.838994 2.2095916 -2.2585783 3.8225749 9.748625 6.1623707 -0.1998799 -6.4628687 -3.6904263 9.424841 -7.234476 7.2268944 5.8453894 -5.2346263 3.0835187 4.225869 1.8682294 -11.605984 -2.1740596 13.8067665 7.6127253 -0.9679312 -3.724742 7.157476 11.270817 -5.754306 -3.3629475 -5.262331 5.3688335 9.488051 -8.162751 -4.43708 0.60100216 -7.4973097 1.9465699 8.758981 -4.2383323 -19.004745 2.7075627 -3.4973028 1.8884386 8.932957 0.91947556 -2.8443859 -8.1434145 -3.2555208 0.9096853 -2.2934244 -4.0892262 8.5722 -6.462021 10.575037 5.142352 -2.3567784 -5.898456 -2.3591537 0.8601577 7.7465134 -3.8661568 0.747657 -1.037896 4.3088593 2.7625055 -2.6968331 4.9565077 5.966306 -2.9543037 -10.28169 -4.4648 2.7371569 -3.8473942 -7.990725 5.277584 -0.5309444 3.0871992 5.7535295 1.1285859 1.5567622 1.324002 -9.971471 -1.9472634 4.6131907 -4.3894477 -1.7089953 -3.3528671 1.8739157 -9.8628435 3.1069994 3.5320795 -2.856644 0.8513765 0.25605637 -4.2222586 6.2604275 3.4010632 -1.447416 9.945399 0.24105449 0.05980865 6.1488686 -0.90099657 -0.2620048 4.5227246 0.053879753 -2.837793 2.2935467 -7.955914 -6.8678064 -0.58568317 -7.652693 -3.7469704 8.064969 -4.845975 2.3321877 -8.279579 6.6314816 11.693445 3.586444 -3.7683778 -3.2034552 -0.11515266 -2.742456 1.1527513 2.2607553 -3.377625 0.45064938 -8.318082 -7.867856 0.44349226 1.2559781 -3.9835405 4.9722476 1.5866466 -2.3662164 -0.2318909 3.3647518 7.7260504 4.1903963 0.797107 -4.4730816 -2.1857889 5.438366 -6.511132 3.0309255 -8.057805 0.64953196 -8.199356 -5.6232843 4.8069124 -10.300729 1.7304511 1.6969483 0.5494755 0.9895821 4.577856 3.8998756 -1.6013306 1.9996955 15.419579 10.065286 -3.462967 5.4344435 5.780934 0.8435362 -3.3921602 -12.485712 -7.7748322 -6.2429004 6.3284254 7.8275576 -8.940582 3.3441548 0.47756344 8.640143 1.2057594 1.4683484 0.41813838 8.210295 -2.8663452 1.9888253 -7.3232827 4.6254506 -2.1114597 4.3919835 5.984965	Tetracenomycin F1(1-) is a hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is a conjugate base of a tetracenomycin F1.
24864119	3.5618474 11.945513 4.705252 -14.625413 1.5121126 -29.31601 -5.040302 9.802139 -0.12701553 10.836864 10.677585 -22.254616 -4.088089 3.8945906 3.2023711 -12.999174 0.14244121 0.07291226 -39.07624 9.8213825 -17.519613 -18.99387 -9.229269 -28.229277 -16.02556 10.67211 4.412054 26.21908 -12.511415 -12.98031 2.7118967 -11.208659 -2.8942358 19.711195 28.349926 9.936151 -13.471684 31.824718 -3.609166 11.44224 -10.674824 -11.177912 -1.9893451 -2.5664854 -21.986204 -4.425831 -4.6531124 10.632583 -0.4573691 32.1361 19.75543 3.4971664 18.465084 12.4256 19.215212 -10.351804 -2.3900151 5.0562353 -2.8985422 -9.187771 -0.41964945 -27.635126 2.5084913 30.534666 1.782234 4.052968 4.6206007 1.4360278 7.9577556 -9.113368 -0.17392318 1.7272213 -17.958181 13.640869 -5.0955653 -5.9966164 -20.490948 24.431255 3.2768054 10.186246 -19.327986 -5.674836 -3.060589 17.677036 8.735538 -5.93809 10.947248 5.957757 31.82272 -12.44366 2.7809997 10.582378 6.9368033 1.1152296 0.060888253 -4.7087135 12.370861 2.1539893 6.644837 11.144746 14.961332 7.466418 -21.203276 -1.3602741 -8.234952 13.973519 -0.111291975 1.4958586 5.6687965 19.824163 -15.918318 13.243205 -11.5756 -5.513739 12.733922 -8.112036 -5.1090975 14.69274 18.9142 27.186295 28.344368 10.115568 -20.842234 -4.9538765 10.962402 -42.262794 29.869005 24.137255 -7.2605963 15.456049 23.970224 -11.446388 -18.794613 23.983784 27.706806 -0.4006495 12.76734 2.8497834 35.910557 9.834659 -21.903244 2.0801582 0.13829553 10.584661 38.565495 -35.993374 -16.378063 30.579252 -24.154222 3.6073053 10.689766 -0.079202205 -20.169075 10.163301 -6.236428 9.461078 23.83707 27.77392 41.497433 -3.8904428 -32.64761 6.802154 -16.397448 -14.851392 14.95239 0.17342983 35.55589 24.065186 -20.119616 10.081078 14.162596 30.295204 2.666783 2.908658 -10.592659 -2.2228494 35.299957 23.69318 -25.876764 -28.965109 -4.8192186 8.063734 -17.570644 3.2055578 15.124942 6.093034 -4.3102756 -2.8358946 13.906298 18.090994 10.333537 30.13061 -2.1930988 3.4708915 1.9267046 4.8436604 7.270854 11.887445 10.825813 7.3000073 -11.378557 -4.6741743 13.084575 21.465548 7.2321043 -13.618431 1.3625429 1.1635454 3.8155746 11.101196 -6.4527617 -7.088593 0.46325156 -20.558622 -4.506619 6.336045 -12.72319 -4.0736675 18.14514 -10.619462 -10.349385 8.860826 -12.438312 16.534634 -35.87521 -3.7379458 -18.045893 7.045358 -5.611037 21.294582 2.6215262 8.967481 -6.5516624 -7.6230135 3.3612897 2.701077 30.29679 -1.2627819 -22.389305 -4.8282495 -7.5606074 -2.959993 8.079352 -6.8364224 11.463869 9.060526 5.2393007 -13.108483 -12.426338 7.9527445 11.3956175 2.373242 -7.232958 7.470871 5.222353 1.255892 7.8150873 -23.207743 -15.768254 -1.5476693 -2.9891114 -15.206001 1.3263906 -9.613988 11.795781 -2.9357657 7.2335014 -5.0074406 20.145727 -5.4080157 -7.393069 -11.838604 1.7548358 8.114236 16.216766 25.5239 -7.251531 -10.853817 20.088825 -4.8611813 -15.025565 -1.8098146 -5.825777 0.796593 25.41839 -1.4696901 -1.8784902 -5.42297 22.274342 13.764961 22.252535 1.506124 26.296515 -4.5043745 6.201471 -28.169006 7.332891 -3.6465473 14.594321 13.390136	2-O-palmitoyl-2'-O-sulfo-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
135398684	-0.60709006 9.380381 -5.7263856 -4.1666427 3.0577643 -8.373407 -11.755749 4.663306 -5.914543 5.924861 7.0792317 -13.871495 2.7312846 9.66422 2.939172 -5.157644 3.2968428 1.4397185 -14.982255 5.73418 -6.431432 -1.1225035 -2.187451 -9.452037 -2.511215 -0.5068943 -1.6792755 9.762802 -5.4731073 -6.6462526 -1.1704683 1.0305487 1.1396298 5.59043 4.2233534 2.5561948 -0.44400313 4.9182367 0.8384489 0.6938979 -1.8708395 0.21339273 -2.239555 -3.5776188 -6.8212705 -4.0711093 6.2150917 -3.7237952 0.31368107 5.101908 6.0041156 1.0127342 3.9664552 5.8432856 -1.5074024 -2.9492333 -4.0002365 -7.4520864 -7.1498604 -3.409638 -1.6271075 -4.41989 2.3115332 5.0038185 -2.4542315 1.8512309 -0.65424716 3.2983117 -2.9531863 4.430527 1.1895367 2.901088 -8.333116 -1.6256342 -3.5510235 -1.4837385 -5.830703 7.2190924 8.259729 12.348434 0.20260656 -3.8779943 -1.4647614 6.8373466 -3.0155122 -1.2771747 3.7582684 -0.5366965 10.069696 -5.1093955 -3.6733234 -3.139302 -1.9749477 -0.5751466 -0.24574833 1.965531 -1.740849 -0.9049278 -4.5169835 3.072238 -1.2117119 -3.5914958 -8.319681 -2.180792 5.175022 -0.70668906 4.810319 -2.564152 -1.0358813 4.250504 -3.912148 -3.4345121 -8.210813 -2.1569152 9.948891 -7.233449 6.838841 2.420329 3.600213 11.0446 6.718098 -2.2603652 -9.770981 0.48587453 8.715403 -8.098929 11.416428 9.192663 2.2836652 4.4423494 12.423339 -2.9772174 -9.741909 3.9956417 10.183652 0.4005428 -1.6859976 -4.8111506 7.696026 8.148219 -6.3777804 -2.6150758 -0.47814927 6.8318844 12.197455 -8.420452 -4.606009 6.040752 -12.793452 3.287617 9.750375 -2.3802145 -15.833285 1.9866717 -3.0973618 -1.817264 6.6888 4.9118934 5.149862 -9.693228 -2.4972563 -0.10137206 -6.414903 -6.625023 7.3611636 -6.478663 13.060384 4.4607897 -0.9779844 -2.2769606 -3.3937674 -0.7103955 7.7901344 -1.5559442 3.147203 -4.740465 5.557551 1.6362425 -5.8360796 -5.3321095 9.628147 -2.4047174 -3.8555892 -4.5994234 9.977445 -1.4781592 -7.695947 3.872128 1.5044696 2.7771144 14.359155 2.3434744 -2.8380685 -2.5846522 -8.244614 -0.16414268 2.3758814 -1.552598 1.4268767 -1.7835665 2.3301597 -12.732966 2.5448303 3.609966 -1.0155438 2.1704812 1.7857755 -1.521802 10.040242 4.0821333 -2.236095 10.696169 5.1722174 2.4887855 6.7506566 4.4818163 -1.4711204 3.724206 -1.8672054 -3.6150334 0.72841567 -14.373267 -5.8478584 -1.5971797 -14.475688 1.9995594 4.4520574 -9.192813 0.27552527 -2.133617 -1.448689 6.9847507 0.49434105 -4.478261 -0.3458863 3.0280561 3.4846377 0.7111101 4.4413266 -0.5105559 2.3267202 -7.636646 -4.3165126 -0.6005621 0.62066245 -3.20016 5.0264297 0.95350873 -2.302067 4.8079357 5.4212346 4.2505984 3.1609173 2.1434312 -4.3658733 2.5341396 4.4936805 -10.502068 1.0029452 -7.414179 1.5109639 -4.6179748 -8.738076 2.9438024 -4.3832836 1.4474561 -1.5807467 3.4357774 2.3149052 4.605191 -0.92823946 -1.111241 2.8361986 8.688104 10.69143 -4.132069 6.49174 3.2529576 0.9571418 -2.961925 -5.2446756 -9.74533 -4.2660356 5.1086264 6.539081 -4.5744014 4.612777 -1.5813859 3.897365 -3.4735162 3.2188802 0.59826076 7.855504 -5.3972206 2.3890057 -6.2625766 2.1796734 3.226123 0.611458 4.6935697	Cypridina luciferin is a member of indoles, a member of guanidines and an imidazopyrazine. It has a role as a luciferin. It is a conjugate base of a Cypridina luciferin(1+). It derives from a hydride of an imidazo[1,2-a]pyrazine.
5283580	4.724007 10.59497 2.9505587 -10.447816 3.1670823 -9.920448 -4.0938435 9.130404 -8.063938 5.8915744 11.1534 -11.498913 1.8195928 -2.756708 -1.4500805 -5.879973 -0.6473086 7.52961 -16.780416 1.8446136 -9.905746 -7.886164 -2.3104343 -17.46559 -6.3118744 10.825466 1.8662376 12.024009 -8.7553425 -8.707657 1.7593237 -6.635118 -1.2742549 9.472337 12.062243 9.438513 -5.4815817 18.998274 -3.7663732 8.957622 -3.928745 -11.8237 -1.9935646 -4.1037807 -15.636014 0.60061693 -2.0861003 4.261073 -1.7163672 8.770974 11.914328 5.7992764 9.278445 8.58181 8.769062 -10.067728 2.314247 -0.5988245 -0.88884634 -7.095973 -1.4778402 -16.18083 5.1092424 19.498478 7.5202675 1.5426708 0.10263237 -2.6319785 5.6671352 -2.8419874 -0.10966729 -0.9166801 -9.487025 8.230343 -2.9126391 2.1172082 -4.3665733 8.669767 1.858406 3.0685568 -9.680809 -3.0470738 0.86335623 10.541939 1.8995286 -1.503309 6.2890625 4.273035 18.354362 -8.63976 3.0612671 7.8183603 8.263804 -2.2502403 0.20940492 0.28872937 4.21963 -0.35662472 7.9029045 10.272101 9.488774 7.8014073 -8.644474 -1.9569534 -11.191281 5.2613997 1.6574028 2.9524117 5.778333 13.899719 -9.1923 4.8484483 -12.235142 -2.7143989 3.2944903 -1.6480366 -4.70981 5.9492135 9.311075 13.775573 17.556927 5.6022677 -12.269483 0.41632882 7.742549 -21.364626 12.803557 17.43159 0.41550606 10.824015 16.673529 -7.4126997 -7.5179033 7.9439607 12.717515 -5.258624 7.7186923 2.7262967 20.8679 0.54884505 -7.5873704 1.3710151 1.5172178 8.575644 17.535778 -22.934437 -7.0942802 17.460588 -13.755168 2.274926 6.0077925 -0.3449458 -12.503448 4.5784397 -7.740187 5.312036 9.361351 16.66498 22.33517 -3.0016448 -15.009484 3.9777362 -10.316438 -10.705388 11.709979 0.57604975 11.409551 11.979045 -8.274797 9.137636 6.112498 15.443624 -0.5943397 0.04245679 -4.807824 -1.3983823 22.483217 8.922003 -15.5810175 -18.491194 0.8508416 2.3046315 -8.148547 2.7056544 12.073027 7.168837 -1.5102998 -0.83549845 7.7366357 11.988467 4.543223 19.079695 -2.566028 -3.0076926 -0.22611377 3.5787911 3.1753678 8.750019 5.4932203 1.1423287 -9.552198 -2.2774146 6.75384 5.6479955 3.7778459 -8.721665 0.71719825 0.33991188 2.3915327 2.4081483 -4.414389 -1.1548259 7.07267 -12.316131 0.28239322 0.41549695 -9.394341 -1.5498605 13.888544 -5.0594883 -6.357217 8.016448 -6.7633924 7.6883 -24.609518 1.895912 -8.743622 0.88601166 -9.717841 10.504151 0.061683163 3.3662212 -8.282456 -5.8656907 1.3035736 -1.1533377 15.73682 -0.5754492 -7.7149267 -0.34189612 -0.8526467 -3.9907842 5.2302074 -4.841713 7.741524 5.036371 1.0668771 -4.9336114 -4.978535 11.23346 9.217148 -0.38533777 -0.8382998 3.937574 2.505209 -4.8879876 9.0771055 -10.871755 -10.023441 -5.4626117 3.3042097 -8.217745 -2.121969 -6.3390775 9.163811 -0.63900506 3.7380736 -8.493343 11.528005 -6.4386683 -6.6008606 -4.538609 2.320376 0.30559385 3.5408564 17.514845 -6.0546093 -7.2613893 10.336418 -4.809923 -5.50493 -1.1233338 -5.1399508 -1.0925362 13.990061 4.456607 2.35397 -1.6457583 10.061446 7.490142 12.51963 1.5326254 9.619641 -2.649918 4.64941 -9.924561 4.6287518 1.5117297 7.0508814 7.435533	N-dodecanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is the N-dodecanoyl (lauroyl) derivative of sphingosine. It has a role as a metabolite. It derives from a sphingosine and a dodecanoic acid. It is a conjugate acid of a N-dodecanoylsphingosine 1-phosphate(2-).
187808	-3.6178334 6.702776 0.92085505 -2.6315389 0.6578046 -16.50599 -6.6186614 2.0621939 3.6234534 3.0737898 6.553651 -10.585115 -4.1958246 14.503092 8.340177 -2.6177087 6.8397846 -2.619148 -21.138918 9.97536 -5.646302 -10.219773 -4.04285 -8.384282 -2.6510165 0.44195893 -1.2514285 9.771983 -1.6373965 -4.7945676 1.2486224 -0.5210688 5.9990625 6.3212023 7.666354 3.8160164 -1.543395 6.418787 1.644375 -1.7499247 -5.4712634 4.1562433 -0.88053095 -6.4288692 2.328191 -4.139642 7.439299 -1.9658492 0.93024325 13.424431 8.986055 -1.7678676 7.220876 3.9561634 4.079294 1.4068798 -6.385231 -2.084807 -5.2923937 -1.252119 -1.8818392 -4.2512827 -3.2633793 3.4565787 -2.9834862 -0.36433917 1.8202374 2.7271557 -1.9737273 0.79239076 1.9330928 1.8067298 -3.0266762 3.6778195 -1.8281313 -5.9983277 -12.971112 15.326441 6.732059 8.541398 -1.6636195 -8.010919 -1.2296906 0.6083788 2.5928457 -1.0452324 3.2908857 -1.8126569 12.182637 -5.8942733 -2.751669 -7.925892 -0.86313146 0.4616716 2.5273771 -1.5805112 4.7375994 2.141446 -4.3191843 -1.0193554 0.71834743 -7.450925 -11.752625 -2.8176997 9.440943 4.1028533 0.6238228 -5.550625 3.7931116 1.1014379 -6.702325 0.23839 -1.7213935 -2.381942 14.231639 -8.370175 0.17050438 1.2172196 6.492617 9.744357 8.34265 0.64874655 -9.717549 -2.838915 10.257585 -15.204781 10.866498 8.838175 -8.853789 4.8062186 3.204334 3.211533 -11.117236 6.902885 18.438868 7.147658 0.880622 -5.957748 7.2725644 12.901193 -7.048095 -1.5092235 -0.10560079 6.317669 18.953522 -9.113882 -4.4447217 6.401639 -10.968314 2.4827034 13.6865 -2.2389235 -17.08585 3.8852265 -3.5039444 4.9899144 12.410386 3.7625642 8.580642 -10.730262 -9.441367 0.49602872 -5.771154 -3.8807461 11.742324 -3.635495 21.316748 7.276188 -6.0814605 -3.8244116 3.722952 5.2876635 9.737664 -3.8069952 1.5277969 -1.452718 8.775033 5.6117597 -5.826337 2.0691986 0.8156276 -0.52446747 -11.691296 -3.38085 4.1981406 -3.1168861 -4.0749245 -0.21777615 -0.1251229 0.017864197 7.986317 -1.1986607 1.6988795 2.98191 -6.103549 1.3376491 4.6931806 -1.2765524 -1.2861273 -1.1773765 2.4041317 -8.7662115 4.334777 8.337368 2.39132 0.7937746 -3.5103154 -1.1412212 5.3663073 5.8224096 -1.1010827 5.632002 -2.5051572 -1.3489878 2.889149 4.9500833 -2.0267992 4.691223 0.6394412 -6.658074 1.6782668 -9.956216 -6.452359 0.47600567 -7.0904 -4.940429 5.0422688 -2.0841339 4.0277534 -3.4367518 2.6953552 10.4920635 4.1354904 -2.1095557 -5.643316 -0.4615277 2.0526989 1.5315394 -4.626313 -4.308083 -1.2194153 -7.4585986 -5.56092 -0.20230767 4.509401 -1.4297909 4.416701 -3.024656 -5.053832 0.9858531 2.2722504 6.8665533 1.7591753 1.4904141 -0.8979572 3.2196438 2.5078046 -10.92446 -1.6349669 -5.830507 -4.9682403 -7.23155 -3.771757 6.382581 -6.954813 -2.3270683 0.0245682 2.2122076 2.8558965 5.057095 3.4782891 -2.3499405 0.25358945 9.379634 17.418224 3.60445 3.7819343 2.2944295 4.507313 1.6709113 -7.972486 -9.08064 -4.9510384 7.4665504 8.67486 -7.821158 1.710433 -2.296785 12.527888 2.7400393 1.682079 -0.101527244 15.244768 -3.2131908 4.77283 -9.950741 0.9221819 -3.1260302 4.409551 7.43318	Glycitin is a glycosyloxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a hydroxy group at position 4' and a beta-D-glucopyranosyloxy group at position 7. It has a role as a plant metabolite. It is a methoxyisoflavone, a hydroxyisoflavone, a monosaccharide derivative and a 7-hydroxyisoflavones 7-O-beta-D-glucoside.
25245711	8.444912 19.62533 6.72324 -8.427359 7.081503 -23.393778 -4.6895604 16.657543 4.2516828 13.504539 17.42537 -14.447764 -1.673964 6.526165 4.9627194 -11.763584 4.617393 -0.15286365 -31.11944 10.926522 -22.003338 -18.379328 -17.83594 -17.674826 -16.485813 8.710306 4.0317407 17.294846 -9.127457 -16.02834 -1.194358 -3.5892055 2.1487095 16.21825 18.992586 8.632365 2.9696956 20.812773 -0.4380942 6.7009993 -14.238169 -2.191816 -3.4043732 -8.528272 -18.561182 1.2847286 7.836011 0.07140267 -3.8714256 8.066665 23.100533 -0.6822223 14.368705 11.422529 18.877981 -6.606141 3.7804284 -3.0052772 -9.277011 -11.990549 5.504588 -13.527288 9.116139 14.690076 -1.3453585 -0.66393 7.401491 0.8212497 5.724918 1.587579 0.27049032 6.7573376 -19.883938 7.749997 -2.387865 2.050392 -17.953001 7.652378 5.9282007 5.552387 -9.177104 -11.412055 -1.5810665 8.330065 2.8227122 -2.2766843 13.171314 9.199098 17.107182 -9.131336 -3.5686524 1.094966 6.8101816 2.739636 -7.548802 0.6375811 15.4791975 -1.6342772 6.9294133 4.7860093 10.292717 9.312741 -10.965303 -1.1992633 -4.859026 -1.9988896 1.577015 -2.2230635 8.260089 22.827707 -18.847246 -3.6435835 -12.851171 -2.6183622 15.303441 0.45035332 -2.5470889 0.3304505 14.824993 13.7610235 21.071405 -2.4707012 -25.731966 -0.94818014 11.88664 -24.97534 28.699213 16.927685 -0.81159675 21.247324 14.726743 -1.5166959 -17.608942 18.734755 24.828989 1.8286915 9.041117 0.28494173 28.068867 14.781089 -1.7294544 -5.9065113 3.7458813 17.063314 28.06783 -24.25593 -5.0931287 27.540844 -22.731485 3.3503354 15.052747 1.7744067 -23.285612 1.7675531 -6.4242477 5.0892935 18.583147 21.739285 24.349201 -10.380017 -15.083838 3.0620785 -21.20333 -12.136659 10.706105 -11.905254 26.980785 13.1304655 -19.216436 0.5737038 8.074942 13.871867 10.266527 -6.774068 0.94366556 -7.0344286 25.292141 10.703615 -1.1958978 -8.623543 2.1117296 -0.13063288 -7.632808 -2.6814625 12.800581 1.1114442 -3.3480206 -2.5829113 4.296003 1.4377403 14.355201 15.137304 1.3582807 -2.7907178 -7.9832916 4.2075286 2.4834085 -1.8841124 -2.1467304 -1.4880843 -10.546775 -11.224933 11.461681 18.190393 2.5793464 2.6260023 2.9508386 -2.43669 12.93266 13.545928 1.0917711 2.4610238 1.0975157 1.6890113 -0.6294278 10.407163 -5.882452 6.568839 14.3694515 -0.6636232 -3.0907385 -7.118115 -10.01582 7.9681425 -19.509703 -10.145542 -4.3957696 -0.38416994 -0.53185135 -1.0383323 -1.7948998 13.0648985 -6.7659564 -7.7737827 2.0515609 2.2208242 20.406118 -4.7273817 -2.1210845 -3.8334072 7.5862794 -0.62119293 -0.4726037 -7.405195 13.29169 -0.7493038 4.3506413 -6.284629 -4.013899 0.26012507 14.706756 7.179007 5.539382 0.024064034 -2.1340127 7.566315 5.930603 -19.905968 -6.1617045 -5.5920625 -0.16841424 -8.965768 -2.8984838 -4.4723263 8.3057 -3.8522773 5.1159782 2.1367247 11.447391 -6.6890583 -1.0688257 5.410755 15.073963 0.098076046 21.796606 6.4977474 -1.25427 -13.8020315 2.0123398 2.7497444 1.5385431 -7.45472 -9.58368 -0.102269635 15.261074 -7.5458446 0.10208501 -8.124401 8.814932 -3.7407963 18.782867 1.5502836 15.76384 -6.301919 4.9978075 -18.230392 -2.248098 9.058901 6.741328 8.804748	Octanoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of octanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of an octanoyl-CoA.
5158539	0.77824825 4.37007 -2.7808964 -4.485705 -2.1944382 -1.665482 -4.333097 4.12316 -1.7818398 2.666377 4.2245092 -8.062746 3.0541 7.7473245 0.35820004 -4.5200386 2.0879977 2.833867 -9.027169 0.60141164 -2.1365075 -4.368296 -0.76190656 -7.1374264 -1.5782605 2.65083 -0.42241272 7.8850555 -4.5415606 -4.886575 -0.22893435 -2.036271 -0.009733424 5.3276205 3.7109962 6.1470833 -3.0962908 6.983208 -0.8627161 3.066693 0.93922615 -4.448065 1.7128522 -5.017007 -5.0699983 -2.0356715 0.13820156 -0.04194534 0.7758461 4.2707877 5.640786 0.7621807 2.7542565 5.687881 0.71494174 -3.2689016 1.5880872 -4.876753 -0.036805194 -1.4847338 -1.3964595 -5.2556367 -2.8075705 5.6373467 2.15701 1.2452286 -0.5875022 3.5872636 0.16687167 -0.3730427 1.9279144 -1.183745 -4.0671687 0.9657476 -0.9894263 -1.5973276 -1.64608 6.671265 4.532523 5.0838604 -2.941945 -1.9764794 2.6541226 5.7157273 0.67348546 0.04319004 2.5130632 -0.7692558 9.038113 -5.994591 -0.87520885 3.8643486 3.7160614 -1.514801 -1.2366062 2.5436747 2.4103036 1.390134 1.1405754 4.0942774 0.38981527 -2.6697998 -6.345401 -1.0956731 -1.3268212 2.5231724 3.275105 -1.602097 1.5196183 3.6240692 -3.995733 2.25088 -6.546601 -3.5878375 2.3135006 -0.350302 0.24771345 -0.2012602 3.7055676 6.7468104 6.8514504 1.3639519 -5.160392 -1.8045918 3.075666 -9.700219 6.3522024 4.070489 1.3141985 4.698188 8.7297535 -3.230886 -3.9161196 -0.418512 7.2910457 0.48259848 3.684967 3.3420415 8.707577 5.4634137 -5.423824 0.2243355 -3.5805016 3.1077988 7.1461225 -8.259432 -4.167431 4.884581 -5.149429 0.8428109 2.6240678 -2.1578348 -11.556838 2.1998634 -3.0479045 0.21386266 4.734027 6.208203 5.475611 -3.572079 -3.522093 4.1328855 -4.0645165 -5.262873 5.709793 -0.24001785 4.0086546 6.133427 -2.2984467 2.3217778 1.1975272 4.4245677 0.32223642 -0.23372447 -1.6633892 -1.9831091 7.6079035 3.424046 -5.524552 -3.9232585 2.0061483 0.700557 -5.407488 -1.7094399 2.9311783 0.15220068 -5.430635 4.918173 2.9129646 3.932431 2.9451747 7.8390512 -0.9970861 -1.5923955 -1.7785139 -0.61482966 0.9812126 0.92796844 2.8269289 0.18091008 -4.4415574 -4.4845486 0.92040485 3.0009427 -1.136794 -1.2509282 0.5076626 -3.369971 2.9050627 0.78465486 -1.26058 4.5363927 5.1534452 -2.8479714 1.6027627 -1.9771171 -3.8045206 1.0712612 3.3674774 -2.297724 -1.4802492 -0.98486197 -3.4777315 2.9632974 -11.219496 -0.7100998 2.3644872 -2.4031742 -2.3462048 -1.3027363 0.73203236 4.1708226 -0.008924425 -6.40925 1.5158362 0.20316193 5.302313 -0.71536803 -0.12511136 -0.7350389 -1.9741389 -3.4763877 -1.5067691 -1.4712281 0.2913969 -1.1405517 4.2963047 -1.3812343 -3.143892 1.9479917 4.0558667 0.987418 -0.6762198 1.0202562 0.15541287 -1.9665565 4.639189 -3.5700274 -2.4383385 -4.9273567 0.51422596 -4.883268 -3.209433 0.5049271 0.45686206 1.755978 2.356439 -3.107279 1.5198056 0.4200471 -2.0106807 -1.0375681 0.86732924 4.303103 0.8415916 3.0547814 -0.039406464 1.3749661 5.6596475 -4.2681494 -6.8282824 -2.8685362 -3.5140755 0.9031935 6.4963303 0.4181974 0.44821432 1.2457206 5.519102 2.5574927 2.4967089 3.3255622 6.198321 -0.9860018 1.9774332 -6.1887436 5.121256 -0.071211666 0.33608237 5.569721	Decylplastoquinone is a member of the class of 1,4-benzoquinones in which the quinone ring is substituted at positions 2 and 3 by methyl groups and at position 5 by a decyl group. It has a role as a cofactor.
24796786	-0.18051785 0.6650692 -0.30927658 -3.856105 1.2557607 -4.473168 -1.2473938 3.6469746 -2.320499 2.321277 4.2086873 -6.0559683 -0.99018 -0.31759843 0.7771696 -3.7189755 -2.5479815 -0.11686141 -5.8084784 1.0711969 -6.39455 -2.7778606 -1.3010681 -6.4102874 -1.1896343 2.1611495 1.3638335 4.672787 -4.821657 -2.802216 -0.34838745 -2.9291523 -2.0131636 4.8507814 3.4605372 3.941425 -3.0639856 5.99022 -2.8537402 2.560207 -0.84057736 -4.2450533 0.15622084 0.3987403 -6.448313 -0.5032441 1.5865113 0.31633276 -1.3062606 5.325405 3.373801 2.2620132 3.9754975 3.587075 1.0708956 -1.8762438 0.47486144 0.22419134 -0.9376815 -3.0356307 0.3528532 -4.3438005 1.9526502 4.1302834 -0.19715253 0.6492096 1.960469 1.2688729 0.85652304 -1.1655917 0.35028297 -0.5141395 -3.1120331 1.5390422 -2.1502495 -1.7848247 -2.7152197 3.8397737 3.1463895 3.566379 -2.588703 -1.0471189 -2.050346 3.9625912 1.2295552 -1.4037464 -0.6126607 2.064103 7.317721 -1.9294424 0.100197054 2.1234016 -0.26212174 0.578171 -0.20296088 1.1171232 2.6594994 -0.51204795 0.37208387 4.9060016 -0.40546298 2.5922017 -3.3428757 1.2572019 -2.4281836 1.3109481 -1.5774214 -0.41334194 1.5853865 4.3609686 -6.8553576 0.9285679 -3.2939403 -1.387997 1.0400144 -0.05027127 0.29979706 2.2462535 0.46904898 7.799741 6.295071 1.7578001 -3.882643 -1.4055281 1.7920159 -6.1064353 5.4643736 3.9720292 0.4963889 3.0802503 7.0854516 -4.0794578 -2.066408 3.0985303 1.5558176 -2.324441 3.2120352 0.15700889 6.6256986 0.68918544 -4.4750557 -0.48311347 -0.19815646 2.2239165 6.338153 -6.313613 -3.5033271 5.565759 -3.521032 -0.633188 2.2037146 -2.6066527 -1.5816289 1.1233523 -1.6826274 -0.32645282 2.3821516 2.855095 5.658301 -0.32910424 -3.5305343 0.52076924 -4.254723 -2.5194178 3.525135 -1.0508558 2.8248696 3.5011122 -3.7824676 1.2386498 2.1692846 4.752886 0.0544959 0.60504514 -1.388433 -1.2942033 6.779411 5.553829 -6.690379 -7.831949 1.5374433 3.1178987 -2.1401916 1.5098828 3.4404802 3.695817 -0.22240141 1.7094548 2.6471415 5.2146177 2.7692463 7.044904 -0.27126387 0.15459394 -1.1703657 -1.533258 2.1127949 3.5475507 1.5959153 0.1783829 -3.49578 -3.647859 3.6884987 5.0679502 0.28373307 -1.8883936 0.96610326 0.6956665 1.3855871 2.3173625 -3.0718133 -1.1023926 -0.12469551 -3.0567589 0.2569453 -0.025297143 -2.475046 -1.2492845 1.1406248 -1.4309219 -2.4807215 1.4328699 -3.9373808 2.029437 -7.0652223 -1.0324804 -1.3643514 1.908033 -2.2643626 4.041741 -0.5290129 3.185847 -3.406753 -1.0935218 1.7683467 -0.01407107 5.024634 0.21706 -1.8792945 -0.11432844 -0.6320046 -0.64136124 1.4224458 -1.2331046 1.4578649 2.5685854 3.2909153 -2.0553153 -2.6823359 1.892713 2.8343897 0.8995794 0.85164714 1.2826415 -2.3980756 -1.9908049 2.620349 -2.9998195 -1.8069713 -1.1966407 2.0938227 -2.7044709 0.12901862 0.072323546 2.3946226 -0.44903257 0.9272531 -0.14151923 3.4164286 0.44929597 -0.73098904 -3.341481 0.7080587 3.8399034 3.7148952 2.651579 0.539916 -1.2605697 3.998918 -2.6712024 -4.5038786 -0.88157445 -2.439988 1.3075097 7.7839627 -0.40195912 1.6079588 0.0073028505 4.921361 2.556611 7.2642846 0.11818226 4.077134 -1.8391778 -0.20189907 -5.21271 0.5755739 0.4854514 2.8108585 2.5746603	(8-methylnonyl)sulfamate is an organic sulfamate oxoanion that is the conjugate base of (8-methylnonyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of an (8-methylnonyl)sulfamic acid.
23724601	0.49931943 1.3731908 -2.8243446 -10.044269 -1.5062659 -5.4650116 -2.8141809 5.260176 -4.353302 3.8102214 6.109885 -14.336761 2.9814045 8.2422 2.8045716 -4.695451 1.45967 -1.582222 -11.969062 0.4678346 -6.778658 -6.8885245 -2.5891714 -10.921696 -2.3492928 1.9387032 2.0653584 14.700102 -6.2309 -5.6136675 0.41671765 -2.90993 -0.3479232 6.2240543 7.276451 6.5355167 -2.71773 5.4779572 -3.817822 2.5985909 1.8014313 -5.236013 -0.32109687 -8.072659 -8.515209 -0.85055786 3.0643146 1.1293675 2.0641706 9.89579 6.0408506 -0.92888796 4.5795703 6.9516463 2.6237552 -2.6083417 -1.6251059 -3.613923 -1.3445939 -4.195058 -3.2262428 -10.087588 3.631635 10.321373 -0.5861596 1.9828681 2.9590874 1.0839596 1.5916066 0.9297987 2.1251888 2.6596866 -8.076948 1.3292551 -4.2616987 -1.8054872 -6.212672 8.580759 6.866705 5.1172366 -4.735172 0.6894805 -1.3747941 4.6653805 2.0563116 -2.5390935 3.7059321 -1.022046 14.50105 -3.939653 -1.5291734 0.86407256 3.197948 -1.6187766 1.0541123 4.2438045 0.28246805 3.4215178 -2.5334163 4.084105 1.9324895 -1.6677542 -7.9917064 -3.0254784 -1.5425421 3.5613492 -2.7097807 -0.72596073 2.1750586 4.684383 -5.8043017 -1.1436775 -8.926701 -0.95919114 1.0969684 -3.944243 0.9497011 2.5217133 4.282563 12.41148 8.574815 4.2015615 -2.7963269 1.3709337 2.781165 -12.738257 8.683391 10.791774 -2.4404876 3.1240702 11.703806 -3.6419435 -10.252576 2.4091203 7.4458227 -0.32427877 -0.74119866 2.4176672 15.416119 3.5848682 -8.55811 -0.7226074 -2.9360523 6.7881007 8.865511 -18.200066 -3.3171089 3.2802498 -10.180839 1.7488018 0.9454604 -3.4290724 -16.731575 7.155159 -0.4111677 -1.376992 5.6155157 8.533179 8.158175 -4.708259 -7.7379713 2.071206 -3.4791486 -9.489599 4.922654 -1.8867995 6.8677197 8.619965 -3.9395561 -0.2544927 0.15287623 9.410271 0.35824937 1.4213289 -3.319966 -5.667595 10.34888 8.149395 -11.343621 -10.691819 5.5137715 0.31010407 -6.3683033 -0.11496187 8.756564 2.7196326 -5.177785 4.406311 2.0805502 9.460669 3.608764 10.389597 -1.9120312 -3.8718348 -2.7081623 -1.2297052 1.9967201 1.5987601 2.234142 1.2757393 -0.9413032 -2.842036 4.90592 5.8148737 -1.2801224 -5.1021767 1.64445 -2.905003 5.074429 1.7675151 -3.0861962 1.8525258 -1.3537344 -5.610681 0.20322509 -0.57960033 -1.8925633 2.8362122 5.9073715 -3.8305857 -1.5733621 0.32345158 -7.522042 2.3299973 -15.758081 1.7501698 -0.8778952 1.0051757 -3.749909 2.7992532 3.7396076 5.525625 -4.0064297 -5.966425 3.163027 -0.3873261 4.079027 -1.1556535 -0.53884107 -3.1828008 -2.659903 -0.10364214 1.0775913 -2.7148318 2.6726375 2.1954377 0.22965801 -1.8338566 -4.6457434 4.301761 3.1210208 2.9337158 1.957215 2.8447459 -1.8843416 -3.6280699 4.5192394 -4.906248 -2.482366 -2.2429922 0.75399697 -6.006439 -4.83526 2.3337994 0.39745757 4.867926 3.0189202 0.1049134 3.6935062 0.065370224 -0.77467084 -5.7897487 0.6710328 6.2885838 7.441594 1.7370715 3.2468383 4.552676 4.2377796 -3.2953 -10.996196 0.42665493 -6.058275 3.4762714 9.496734 -1.8615704 -1.0377393 -0.33714354 8.900589 4.7925487 7.109188 4.841767 7.637058 -4.372743 -1.9425101 -11.187783 2.6338022 1.0007012 1.797438 4.1256094	2-methyl-6-phytylhydroquinone is a member of the class of hydroquinones that is 2-methylbenzene-1,4-diol substituted by a phytyl group at position 6. It is a member of hydroquinones and a dihydroxytoluene.
46173488	8.922659 21.085987 6.9382424 -10.607086 8.019018 -25.662796 -4.9498024 18.369606 2.653612 14.323862 18.383034 -17.766722 -2.3447106 5.5664835 4.5296397 -12.260223 3.2692852 1.0658433 -33.97149 11.428747 -24.4141 -20.196684 -17.510729 -21.754343 -17.494247 10.557259 4.6313796 19.814915 -10.690308 -17.239952 -0.42590433 -4.9743285 0.9196258 17.801527 21.07083 10.727362 1.3648409 24.675388 -1.9985191 8.659706 -15.286567 -4.3922276 -4.0474524 -8.527773 -21.419025 1.1277536 6.864631 1.1860056 -3.857297 10.905548 24.98495 0.9577175 15.76137 12.15132 20.319723 -8.850017 4.9213767 -2.4283895 -8.960971 -13.235746 5.237896 -17.317905 10.571881 18.206224 0.55723923 -0.52119386 7.6882033 0.30075184 5.919556 1.3516371 0.21110496 6.4124556 -21.187675 10.239949 -3.3683872 2.8531463 -17.990147 9.509766 6.554184 6.497691 -12.185734 -11.767949 -1.032666 10.132757 3.9163043 -3.8082027 15.020113 10.191675 21.117376 -10.01652 -3.04356 2.359361 7.733678 2.1641884 -7.178755 0.840595 14.89865 -1.9817163 7.866725 6.8803954 12.312279 10.948782 -12.667181 -2.4351547 -6.464969 -1.0231621 0.8710721 -0.37184703 8.707313 25.477795 -20.705553 -2.6295123 -15.384241 -2.7737842 16.265491 -0.4860236 -3.2611396 2.0295012 16.746922 16.306711 24.028603 -0.909082 -28.385391 -1.2468786 12.387067 -28.158812 30.888659 20.713774 -1.8529981 22.186214 18.279005 -3.097932 -19.000807 20.023264 26.61935 -0.057270765 9.565413 1.1269373 31.998482 13.506043 -4.3463006 -6.2083344 3.5620334 18.68823 31.474064 -28.278902 -5.786749 30.184792 -24.590414 3.8071856 16.0529 1.4701097 -25.25772 2.9104335 -7.7898874 6.362958 20.732807 24.770039 27.859 -10.085737 -17.140333 3.5877466 -22.408009 -14.443424 12.65748 -11.589504 29.399336 14.888565 -20.00932 2.5125759 8.530749 16.8699 10.31152 -6.883423 0.10938757 -7.019017 29.18909 12.506949 -4.902466 -13.342014 2.3523118 0.053948075 -9.459918 -2.516806 14.67888 2.5344584 -4.293269 -2.2058115 7.017932 4.3613076 15.314926 19.049126 -0.008598253 -2.6961107 -8.053506 5.084919 2.749158 -0.3514826 -0.83016086 -1.2246832 -12.217523 -11.535536 12.41611 18.911304 3.978313 0.18045774 3.1052315 -2.786551 13.592294 14.0463505 0.957781 2.124375 2.3088217 -0.21830286 -1.6969358 10.176745 -7.893322 6.245138 16.606926 -2.558536 -4.0943904 -5.3939404 -10.280124 9.275595 -25.168335 -9.830354 -6.325067 0.31437224 -2.445697 1.7982689 -1.7286555 14.163051 -8.005474 -9.068008 3.167737 1.5569217 23.482748 -4.5175753 -3.7450705 -3.9560182 7.4340844 -1.5260696 0.82534045 -8.680539 15.821205 0.84618753 3.9405022 -7.3120165 -5.608652 2.024764 16.71976 7.643647 5.3791842 1.5300565 -2.6882358 6.6204157 7.9614706 -22.172117 -7.751681 -5.4963646 0.2087406 -10.727889 -2.3506129 -5.8508677 10.058546 -3.398108 5.596956 0.31746888 13.879057 -7.642301 -1.8147478 4.1239185 14.048572 0.42124653 23.243223 9.37659 -2.56254 -15.664106 4.0628986 1.3793454 -0.16016427 -7.8553996 -10.12421 -0.2693561 18.008419 -6.715334 0.39557832 -7.8355227 10.225195 -3.0753598 20.375511 2.1517365 17.657316 -7.459268 5.2405252 -21.792368 -1.049544 8.992561 7.862631 10.513333	(S)-3-hydroxytetradecanoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxytetradecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxytetradecanoyl-CoA.
13187	0.5544604 0.8735357 0.34562594 -2.5568006 -0.14410056 -1.2375561 -0.955179 2.0556698 -2.2246907 1.9075608 2.3657527 -3.156052 0.8017127 -1.4589252 -0.6715261 -2.2678692 0.18775257 0.8169863 -3.6189663 -0.8019639 -1.6279898 -2.1740856 0.079778895 -4.5115166 -0.53747034 1.7463894 0.5501288 3.463983 -2.1654217 -2.8810475 0.07964603 -2.2515345 -0.3019598 2.2689261 1.8706636 2.2827587 -1.6428825 4.7679014 -0.02400972 3.1008823 -0.4057616 -2.1632714 0.18346494 -1.4964153 -3.7314193 0.12707351 -0.65336967 1.2130009 0.28034267 2.753929 2.6379044 0.8930078 2.117115 2.8555095 1.7419996 -1.8759823 0.8933612 -1.3847009 0.24613169 -1.2765255 -0.57591736 -3.9007487 0.9247122 4.6074934 0.9910114 0.73197365 0.35822812 -1.0213023 1.4555043 0.09866923 0.4038499 -0.10523294 -2.882313 1.5704964 -0.9445592 -0.22658205 -0.8640001 1.8085638 0.7546966 0.3185829 -2.6855369 -0.7281551 -0.16577043 2.847969 1.4375327 -0.53743434 1.0780131 0.68407196 4.092508 -1.7977383 0.58646894 2.9606814 1.8027035 0.5317795 0.0098658055 0.074526 1.26583 -0.009578802 1.9233971 1.6182964 1.7198873 0.87788224 -1.9556566 -0.50082546 -3.3415625 2.0740144 0.26817763 0.002723977 0.97962064 3.3207107 -1.5685701 1.4801592 -3.6638305 -0.7277272 0.043587416 -0.21334493 0.08099362 2.0646691 1.9161052 3.4171565 3.296966 1.3709388 -1.3332028 -0.47757298 0.8966062 -4.8733153 3.0419898 3.5731893 0.96845776 2.7133336 4.558058 -1.8434248 -2.9892666 2.4028442 2.5424924 -0.3948716 1.154079 1.5408719 6.232411 1.1242175 -2.723546 0.26839918 -1.0268085 2.315136 4.0186343 -6.4795656 -1.7937373 3.4027042 -3.0028155 1.0458955 0.1593518 -0.15495332 -3.7922978 1.6100695 -1.2351301 0.4523013 2.3624349 3.7304294 5.499063 -0.997306 -4.674307 0.9109826 -1.9230996 -3.4364953 2.365108 -0.15327848 2.1871488 3.990519 -2.7398088 2.6935027 1.803061 4.099266 -0.37799233 1.4279544 -1.256147 -0.51102 5.3485184 3.1683168 -4.267315 -4.960776 0.8991822 0.38696006 -2.3948407 1.0647488 2.7308266 1.559906 -2.0208018 1.0609701 1.2339773 2.918029 0.9883501 4.9536953 -0.32608372 -0.38173977 -0.08700599 -0.049099714 1.0941157 2.5703738 1.7423174 0.97295535 -2.6024973 -0.7995001 1.1008725 2.0646749 -0.29988205 -2.3562284 0.64856744 0.28346896 0.15471399 0.87252265 -1.6519808 -0.3118476 2.026461 -3.4224026 0.9282 -0.11196701 -2.4823098 -1.121481 2.8437488 -0.69356537 -1.1847392 3.3294141 -2.733842 2.092221 -6.441071 1.5819136 -1.4673158 0.810148 -2.604487 2.1852748 0.43698555 0.702349 -2.4980984 -2.537055 0.66982985 0.9813577 3.5366294 -0.33524022 -1.706086 -0.10489422 -0.15633467 0.14738347 1.4271016 -0.7434579 0.72699493 0.40424037 1.3873125 -0.4025348 -1.9665982 2.1912863 2.3053668 -0.2507141 -0.63834435 0.5014039 0.29920214 -1.162245 2.2846775 -1.8131102 -2.1705894 -2.0336754 0.85873383 -2.6837018 -0.7607292 -1.6889259 1.8401277 0.97441125 0.22169039 -2.0458312 2.9893563 -1.2558377 -1.8556418 -1.9047979 1.4373256 1.9741298 0.100690186 2.7827358 -1.7309911 -0.9303037 2.4153862 -1.2925003 -3.3880801 0.6253444 -0.88856447 -0.7662357 3.0512972 0.96932125 1.004591 -0.6419977 2.8364375 1.9743696 4.1364994 1.2276914 2.5039356 -0.49980944 1.0056655 -3.8134718 2.0388823 0.15484223 1.5541986 2.3065143	Nonan-2-one is a methyl ketone that is nonane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite. It derives from a hydride of a nonane.
84811	-3.127945 3.175817 -1.8538817 -2.2932162 0.27156243 -5.0836887 -4.8874855 -0.36753494 -1.1239085 -2.1272616 4.5390167 -4.251894 0.30478114 3.128997 0.78137046 0.8742111 -0.037983738 -0.5301354 -9.052499 4.414899 -4.6757307 -2.602286 1.3147856 -4.730012 -1.2097604 -0.23263623 -1.068078 5.1030126 -0.08680147 -2.6918077 -0.56185 -2.8335903 3.9272354 4.797068 0.37770003 4.7174478 1.5446955 1.2646294 0.56513023 0.2332137 -2.6000655 0.2761852 -0.40189832 -4.544552 -1.9372642 -3.2984836 4.286128 -3.7771308 -0.5099602 3.2628639 4.155034 1.2331427 3.4289525 2.005465 1.9847018 1.8169715 -2.4454787 -0.84532696 -3.3205602 -0.86340415 -1.4346823 -0.38818145 0.8853063 4.2642994 -1.9116125 1.601481 2.5314505 1.9505343 -0.23517478 1.9393411 1.377538 4.566669 -0.72761023 -0.5995048 -2.5587914 -0.52881604 -2.2782106 3.7340832 4.828448 5.5301275 0.7604694 -2.2139049 -0.5109695 -0.44164732 -0.217712 -2.5180697 -1.5806369 1.6692308 6.5864625 0.1630782 -1.7681961 -4.5350933 0.4161455 2.8765717 0.4739452 2.9317374 -0.72524655 1.2280054 -4.619634 0.47832122 1.8373693 -1.6006199 -4.1666865 -2.3020172 0.47233164 0.39024186 -1.1933702 -1.0444373 -0.108852655 1.5291486 -1.2337906 -5.071212 -2.7024662 -1.9158556 1.6404334 -1.7912228 1.8413197 2.7083778 -0.8732049 2.3815994 1.7301614 -2.8999333 -3.2839332 -1.7629138 2.7902825 -3.033294 4.7434278 3.5995028 -1.1728497 -0.16933265 2.869072 -0.90044403 -6.395001 3.8650951 4.919557 2.8256965 -1.1883584 -1.762941 4.130042 1.6588032 -0.80082345 -0.28389436 -0.36472988 0.49030304 5.935509 -7.675788 -2.4554787 2.5549002 -3.6065836 0.16041167 3.2403898 -2.2611206 -5.7449236 1.4733571 2.042153 0.6002464 4.762302 -0.36818743 -0.4478827 -3.23048 -1.2582072 -0.8285318 -2.9993858 -2.095016 1.4100186 -3.518715 8.78408 3.4736295 -3.2251763 -1.2928101 -0.968937 0.7384204 4.548461 -1.5084285 2.1373308 -3.5190988 4.389822 -0.5029071 -4.246321 -1.6164322 3.3538356 0.15840924 -3.8778758 -0.6666181 4.1533093 1.5576545 -4.780953 2.2665057 -0.119008705 0.64056313 5.826922 0.93592507 0.78079987 -2.2935135 -2.2286968 -1.614092 2.3815086 -1.8716679 -0.7243949 -1.8707329 0.830076 -3.6531186 2.5943344 2.034543 0.39530194 0.58434963 -0.6309569 -0.82584685 3.1205857 0.8858142 -2.479304 2.9948814 0.96454555 0.6749102 3.5887067 0.9007069 -3.0538383 0.9648792 0.27283508 -0.066625565 2.5648844 -5.0913596 -4.6466107 -0.05744709 -3.5585809 -0.074891515 1.9630269 -3.1972415 0.7505942 -0.4487818 3.0285838 6.2729926 0.5374579 -0.8605113 -0.6524453 0.29546 0.55528545 1.1226745 -2.150308 2.2234616 -0.6443926 -2.1176884 0.016372323 1.923218 -0.90508497 -1.634773 2.5004137 -0.050161585 -4.0880733 -0.06719301 1.1481137 3.0514011 2.0978272 -1.0645154 -4.156863 -1.5134907 2.1021693 -0.8711272 1.4739233 -1.5171709 -0.40278566 -0.19394973 -1.5670393 2.486199 -3.2626874 -0.9768976 -0.3557365 0.4736814 0.7438901 0.906838 2.0844402 -3.4325325 0.8063809 4.98712 7.615471 -2.8687837 1.3820537 3.3559299 -1.2314904 -0.37563998 -6.1480436 -3.688095 -2.5257742 4.3037124 2.249778 0.68872005 2.0736322 -1.425955 2.0114784 -1.4263288 2.5137086 1.5752068 2.888975 -5.2274103 2.2118876 -1.1295642 -0.37352538 1.80995 1.0644592 1.7966048	(S)-dichlorprop is the S- (inactive) enantiomer of dichlorprop. It is a conjugate acid of a (S)-dichlorprop(1-). It is an enantiomer of a (R)-dichlorprop.
543	-0.18744239 2.5492487 -1.8957884 -0.59683716 -2.602139 -4.9159703 -0.93771327 1.4404256 0.45615298 3.0700607 1.4838512 -3.3641777 -0.07725602 1.7536832 1.8293657 -2.09317 3.2430305 -0.1784916 -5.6877136 2.2858546 -1.8349375 -6.0288644 -2.6190708 -1.0788946 -0.6709629 0.1800824 -0.1442885 2.9607377 -0.2282255 -4.41208 -1.3363385 -2.3670313 1.9784155 3.8779702 1.8415612 2.1962914 -0.49915728 3.351451 1.0010053 1.388016 -2.2086637 2.3221877 3.5671065 -2.9402733 -2.2529178 -0.7469036 0.4036637 0.0030200183 -2.054057 1.812006 3.9355116 -0.23944694 2.5377617 3.375625 0.810557 2.8182616 -0.7101953 -0.25550842 0.24061492 -1.4392259 3.9814181 -2.385517 -0.88905895 2.4888065 -2.6608064 0.3663351 3.2258615 1.9622259 1.1724904 0.5588784 0.67642426 0.788347 -3.2272253 0.0138585735 0.22042419 -2.35553 -0.854602 2.8232696 0.8321952 3.0740545 -1.1062089 -3.2029178 -0.13034186 3.026344 2.1416395 -3.237494 -0.9127988 0.57846177 2.3366895 -0.77415025 0.59204584 0.040285233 0.2783736 0.8299742 -0.47679353 1.8227593 0.8395206 -1.193142 -3.3828752 -1.8300726 -0.34403288 -2.5445259 -3.4410315 -1.8484395 1.396189 0.7853224 -1.0465405 -2.2478642 -0.9912109 2.8249357 -2.1562622 -0.291946 -1.4164782 -0.2588685 2.505301 -0.06769445 1.2546437 0.16906594 1.7336173 2.55341 0.62303084 -0.30608928 -3.1425712 -1.4690627 2.312061 -3.272558 3.8347898 3.1485476 -1.8899572 2.4011924 1.8483593 1.2296615 -3.9354267 1.7166178 5.5886154 2.133187 0.5341818 1.3841043 5.7031574 2.5033083 -0.29378653 -0.4482167 -0.13604245 2.982316 4.6028 -4.5878024 -3.1529765 1.6020281 -1.0910017 -0.4344082 0.84832156 -1.7763982 -4.5716805 0.68098545 -0.43550158 0.94635576 4.700648 1.9775208 2.5022697 -1.1260014 -2.9560132 0.56865907 -1.309119 -2.1428823 0.31167412 -2.9025657 6.9959893 2.762594 -4.987667 -0.81887245 0.55212975 2.5435615 3.0977 0.022112519 0.7109417 -1.221974 4.132823 2.2360752 -1.9904119 0.27840737 1.329068 -0.49541533 -5.35476 -0.48714408 2.5298288 1.555339 -5.4590034 2.7776484 1.2395856 1.0147406 4.90431 2.2466807 1.4177673 -0.697029 -0.59632206 0.6013032 5.673567 1.4701139 1.1646533 -0.80461866 -3.4928415 -1.8687215 0.11947292 4.0342603 -1.1357865 -0.1446468 2.8217502 -1.8798289 1.8331639 2.0135584 -0.008271739 2.8036656 0.62972283 -2.811358 4.6338234 -0.8835852 -3.5484433 -1.166437 1.8387563 0.5670347 1.2935053 -1.1424115 -3.1057785 1.695359 -3.8054867 -1.4020846 0.0022033155 2.0426774 -0.03957685 0.5707533 1.7776071 3.61735 0.007898036 -2.2781007 0.03074776 0.9162673 2.0398102 0.026539102 -3.0641787 -3.8393078 -0.09189059 -0.5585579 -4.0173817 1.6157731 -0.8907279 -4.0183997 0.8449343 0.0076734237 -4.016732 -2.721365 4.2357893 1.8173056 -1.4630885 1.3431009 -0.23121421 1.0375669 3.0481858 -1.1702837 0.002354443 -2.4543211 -0.83963084 -3.1683362 -1.50018 1.2918116 -1.9252887 -1.148621 1.5708673 -1.8972088 1.308406 -1.5511746 0.015553921 1.0657907 0.3331815 4.053458 3.441466 0.34584138 -0.5958328 1.541814 -1.2769933 -1.3725872 -3.6686614 -0.5781316 0.8514348 1.5246526 2.3866913 -1.5437716 -1.7621017 1.599976 2.6497803 0.41850114 3.6344423 -1.8243322 4.774407 -1.0142666 -0.717425 -3.9335775 2.4933374 -1.7885528 2.9137235 3.7063649	2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid is a 5-oxo-2-furylacetic acid having a carboxy group at the 2-position. It is a furoic acid and a 5-oxo-2-furylacetic acid. It is a conjugate acid of a 2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate(2-).
9547022	5.625347 13.2070675 3.223469 -12.361467 3.5414586 -10.636878 -6.1094656 11.517383 -10.1833 10.123415 14.32136 -13.732633 5.1424623 -2.8953617 -0.18974969 -8.253839 2.7373898 11.880112 -22.499813 1.686723 -9.148401 -6.5840144 -0.3636029 -24.161983 -7.935676 13.495101 0.32282338 20.44062 -11.177478 -14.602616 2.3367522 -8.000828 -5.109114 13.628403 19.82012 11.153392 -8.228948 28.311611 -3.6399417 9.863369 -3.9521158 -15.14338 -2.8603563 -9.3181925 -20.656578 1.8142126 -2.4739444 4.885758 -1.6181539 11.435838 16.455992 4.9768457 13.6097765 10.908244 10.572482 -14.906485 1.6996977 -3.1369855 -1.954435 -8.889399 -4.744827 -18.98672 3.3425484 27.975029 8.165791 2.4792097 0.6670172 -5.5095963 10.7391405 -5.1729827 0.51038074 -1.0601338 -13.164878 12.387349 -4.623348 3.258934 -5.8702307 14.282568 6.5969343 4.8294735 -12.794314 -1.8188448 0.5397966 13.434862 3.9220219 0.1683804 8.457844 7.54531 24.987137 -14.2264385 4.0703135 11.478038 13.071529 -3.4073067 -2.1065292 -2.3952756 5.8758497 -2.163269 14.674457 12.014421 11.388262 7.722288 -10.133235 -1.6787357 -18.538166 10.011442 4.006145 -1.5008861 7.0678453 19.29389 -11.889478 7.569056 -20.674368 -5.325638 2.9104185 1.4063023 -7.281989 9.230251 11.1538105 18.055614 24.997992 6.166968 -10.8363495 0.18887925 11.380826 -35.32504 19.439909 24.671194 0.7028172 18.423717 24.523346 -13.8771 -12.03312 11.62653 17.914165 -4.9289126 9.279727 5.5859747 27.431509 3.607501 -13.664152 1.9572157 -0.6783094 8.691079 21.87665 -31.252237 -7.1175637 23.305422 -20.18561 3.015651 6.258556 -0.802544 -17.909775 6.2034545 -9.613456 6.1926413 11.527525 21.562103 32.06857 -5.594385 -23.01557 5.5427284 -14.750641 -13.062282 15.608623 0.0955089 14.638621 21.243706 -11.993594 15.573922 11.411856 18.29872 -1.0403452 4.2324514 -4.6475153 -3.6470752 29.207453 10.638276 -22.92258 -21.601166 2.42443 3.158684 -10.459576 2.3939242 14.851008 8.280183 -4.0827284 2.179287 8.554469 14.814227 5.1368313 26.94871 -2.2995605 -1.6874074 1.3712503 2.9198513 5.6467476 11.748885 7.5354204 5.4476132 -12.645419 -1.8370725 8.29812 6.346192 5.882356 -12.260243 1.6906602 0.086021736 0.7878272 3.4915705 -9.523246 -0.026462093 11.339512 -18.541143 2.125976 -1.175839 -10.211595 -2.2646651 20.173382 -5.6061034 -8.68954 11.920504 -11.90834 10.821099 -35.520527 3.2667809 -11.466596 1.2003474 -11.123754 11.897075 4.9300528 6.572296 -10.369041 -10.718525 2.804937 3.240309 22.970415 -2.8367193 -10.985284 -1.9937699 -1.9467971 -2.804927 7.1393175 -6.479614 4.9284153 6.315443 2.9313743 -3.933293 -7.2782035 17.548605 13.55017 -2.6202264 -0.7596456 3.3880775 4.294114 -5.7266974 13.598345 -17.40271 -12.553344 -8.190477 5.9386706 -10.344596 -2.3936324 -9.348358 13.243947 0.6210117 3.787013 -10.663027 15.246096 -5.966911 -10.702434 -6.419704 5.052259 3.074546 5.620902 23.988329 -9.030807 -10.478422 14.817677 -8.968357 -10.657802 -1.3682799 -9.170614 -3.2332168 16.40458 8.13401 6.196617 -7.527909 13.532307 11.386614 15.446528 3.101143 13.096759 -2.4427137 9.501619 -13.746862 8.8608265 2.9380984 8.262681 9.934866	1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine is a 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It derives from an oleic acid. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion.
12304530	-2.1102095 6.7100763 -7.7600555 -6.667066 -1.9606776 -10.358724 -5.8855705 3.868397 2.5796049 -1.072701 13.977501 -16.481941 2.6316147 23.208862 10.843409 -0.61692905 11.823609 3.9024048 -21.096445 6.629555 -2.0483508 -13.567461 4.794465 -8.073213 5.3460846 -2.2348158 -0.29701617 16.002054 -4.79679 -6.4799356 -1.7009068 0.44741213 6.1506324 9.432582 0.6790676 8.819481 -0.5670089 3.9367971 2.5477402 -6.4849114 0.40557957 0.80114335 -1.0914133 -17.259201 3.8977826 -2.8843358 15.830202 -7.509704 5.585537 12.627228 10.3958645 -0.5497774 4.2283154 9.680633 -4.2678466 5.548865 -12.373214 -8.810054 -3.440275 -2.9281926 -7.1748075 -2.1077461 -4.6672716 1.1235014 -5.4595437 -3.2646291 3.652811 10.378927 -7.371031 12.764846 10.410894 -2.636257 -1.0933717 -3.0989194 -4.628916 -10.820783 -12.997937 19.557888 20.29744 19.950436 1.3615329 -7.772236 0.1734668 1.6708539 -0.017858937 -1.1193385 -0.93976426 -8.385381 16.43559 -8.171684 -3.645556 -7.742076 -3.2160785 0.64315057 2.5894454 7.164915 4.713585 3.6196666 -9.765864 2.4247358 -0.15742138 -17.90354 -16.452444 -2.189722 12.07999 -0.9033491 -2.3915675 -6.0582967 2.210198 -4.2370462 -7.9599805 -5.8649335 -3.043235 -1.6871325 12.958943 -5.8616138 3.1097534 -6.0538116 4.5502305 13.317656 10.575337 0.03535275 -11.577346 -5.8171334 14.934007 -10.114425 10.798234 6.3287144 -7.4810276 4.951908 6.105582 1.7297058 -16.50731 -5.20879 20.938282 12.097376 -0.9356096 -3.8013897 8.828897 19.415125 -9.526149 -4.5945015 -9.315352 6.312982 15.800697 -10.663862 -7.323965 -0.1980674 -13.6492405 2.8106046 16.476196 -6.394643 -31.883892 7.2619557 -4.830619 3.2038524 12.82135 2.5326905 -7.9618177 -14.055994 -2.7278495 3.1879299 -4.7655354 -3.8820593 13.842525 -9.113902 18.319399 8.344315 -2.4728339 -10.627062 -3.5438108 1.1131661 10.855755 -5.897188 0.25162587 -3.560079 6.955471 0.94242066 -2.7165375 11.140754 7.6040044 -3.2109337 -14.35919 -8.987859 3.132587 -6.022994 -13.155157 11.678644 -0.47692546 2.3410766 3.970394 3.1296191 2.279271 0.2703574 -15.719754 -3.58713 6.7858405 -7.568166 -2.728155 -2.6407154 3.270361 -17.01873 3.947708 4.8631034 -2.9265096 2.2170062 -2.7358866 -7.66139 9.533299 1.5991682 0.6717584 18.713488 0.25620183 1.7838572 5.889322 -0.97093177 0.46787363 10.088182 -0.32990727 -5.299635 3.2320116 -14.497839 -7.351809 -0.8512962 -11.348971 -5.6726975 12.529505 -9.076086 4.7933908 -13.771925 11.084951 18.931808 7.241431 -7.236813 -7.1785884 -0.7194376 -4.761499 0.38803014 5.1241584 -8.092351 -1.1281537 -13.221594 -13.000313 -0.20092714 2.0752358 -7.539655 6.5207314 -0.48194548 -2.5062852 -0.94283915 4.132149 13.179292 6.080372 0.96472275 -4.5518136 -2.2902517 5.358625 -8.947399 3.8306215 -11.322764 2.2829702 -14.294166 -12.72543 7.270797 -11.670416 3.4895368 5.2564473 1.0896279 0.36459222 7.934536 6.243011 -3.2757876 0.28909147 21.053684 16.101212 -3.5214083 9.231086 8.67463 5.3838882 -4.770116 -20.905128 -14.054365 -9.828289 12.324851 13.959081 -12.559269 5.00028 0.6977201 15.883191 3.514996 -2.4563937 1.5431933 12.774768 -3.3676057 3.6336696 -10.513412 9.364418 -2.7012694 3.920841 11.691145	Isoskyrin is a member of the class of bianthracenes resulting from the oxidative dimerisation of emodin between position 4 of one molecule and position 5 of the other. It derives from an emodin.
760	-0.2676262 1.2499605 -0.69557893 -0.41890997 -1.480603 -2.4129636 -0.5286397 0.7761086 -1.1604255 1.2200667 1.6546873 -1.1438409 0.607399 0.28595227 0.12467916 -0.3982308 1.6053514 0.21790574 -2.5490255 1.1244622 -0.5537172 -1.6499846 -0.4090762 -1.7338784 -1.3950529 -0.19776908 0.95282316 2.498843 -0.70217514 -1.4783561 -0.8899082 -0.5598851 0.30024683 1.6420902 1.9284303 2.3070781 0.480348 0.8846634 0.5537997 1.6195056 -0.5349991 0.3222455 0.2711355 -0.13188806 -1.152054 0.9798961 0.42395192 -0.2953167 -0.6770965 0.29385385 1.3670799 0.23237674 0.38222158 0.6415869 0.48909414 0.62833667 -0.911546 0.33647448 0.21335408 -0.43534315 0.3651014 -0.17151992 0.040752947 1.2224699 -1.923273 1.1729633 0.96152925 0.8996312 1.4310082 -1.2711445 1.5098245 1.3892497 -1.3236336 -0.086746655 -0.58114225 -0.6299836 -1.9630744 0.91299903 0.6791053 1.6367635 -1.2075248 -1.5075068 -0.20527878 1.2968189 0.32783478 -1.2164853 -1.8929658 -0.025758013 0.5357435 -0.13946497 -0.20912035 0.30080152 0.5391047 1.4426992 -0.7256019 0.13655512 0.27556127 -1.1898888 -1.0287441 -0.65909374 0.7758115 -0.9237356 -1.2569714 -1.2489197 -0.6535922 0.006919861 -1.232913 -0.21754043 0.4106534 0.44986415 -0.8211098 -0.5056815 -1.5357805 -0.780012 0.1356475 -0.61088794 -0.16813433 1.8720319 0.47020584 1.4823672 0.73884594 -0.006197661 0.41040486 -0.83110404 0.38885215 -1.4829102 2.163861 1.4149301 -1.2013803 -0.067833975 0.55469245 0.1725321 -1.9091403 0.84928375 1.1305851 0.33046466 0.2376937 -0.641169 2.8087218 1.1053476 0.29383418 0.02377058 -0.31293237 1.322994 1.6703012 -2.41245 -1.2871321 1.2963074 -0.43116382 -0.26393187 -0.032021284 -0.3752109 -1.439229 0.0658451 1.315954 0.115941495 1.3351785 0.38706866 1.805163 -0.640453 -2.3093553 1.3411887 0.54749596 -0.6866655 0.06750041 -0.8423351 1.8015362 1.5610051 -1.2979772 -0.4204611 0.08175625 1.6012499 0.49798864 0.20567515 -0.46202415 0.05590656 1.897616 0.8262367 -0.46785235 -0.9309895 0.8510146 -1.1334811 -2.2167115 0.2517278 0.6447761 0.21943069 -1.6732209 -0.29267338 0.039866492 -0.21419573 1.9508599 1.3555502 1.6253612 -0.48184505 -0.2184275 0.7809952 2.091489 -0.084452435 0.48920405 0.072483376 -1.3251675 0.18630034 0.38741276 1.1761557 -0.19506337 0.22572601 1.2022635 0.034035306 1.3968467 0.5749028 0.04446054 0.66320026 0.61695355 -1.0306313 1.7174927 -1.0793068 -0.26404792 -1.2908019 1.1628166 -0.16017032 -0.282561 1.7976673 -1.7121273 1.1634321 -0.82938516 0.8055477 -0.93402535 1.2410825 -0.67041016 0.8390224 0.15704416 0.6969831 -0.68203557 -0.17704551 0.22956446 -0.3579938 0.14163718 -1.0352896 -1.6794761 -0.9802544 -0.71271384 0.18585843 -0.45357418 -0.07653767 -0.020319555 -0.67513037 -0.7612939 0.55120534 -1.22397 0.25254738 1.3426344 0.2948597 -0.23441488 0.58837295 -0.027008064 -0.6245824 1.4632273 -0.6913135 0.4132185 -0.16994584 -0.17146403 -1.5329092 -0.34407848 -1.2371361 -0.98384076 0.533857 2.1199806 0.006045744 0.7207553 -0.6799729 -0.67092586 0.11248404 0.8240873 1.267457 0.09789498 0.8816627 -0.3222597 -0.040343583 -0.4026325 -0.41241622 -2.3295808 1.0415117 -0.015560359 0.012572516 0.14480647 -0.28153515 0.15883559 -0.06717316 0.7119879 0.88627243 1.5049171 -1.0379333 0.7823037 -0.3156734 -0.70877093 -0.5545593 -0.21827167 -0.077492744 1.7573719 0.7459555	Glyoxylic acid is a 2-oxo monocarboxylic acid that is acetic acid bearing an oxo group at the alpha carbon atom. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 2-oxo monocarboxylic acid and an aldehydic acid. It is a conjugate acid of a glyoxylate.
5364678	5.149435 6.607163 3.1303189 -10.724629 1.9065022 -5.0442905 -5.620173 7.8749027 -9.586083 7.3803596 9.7929735 -10.879293 4.394982 -3.826261 -1.823576 -6.615449 0.8384354 10.592049 -13.764198 -1.8212602 -5.2519207 -3.4822333 1.5876536 -19.231005 -4.5396194 10.881358 0.8589989 15.277028 -9.333663 -8.222061 1.5238887 -7.5890064 -2.2785501 8.263171 13.210341 8.958316 -6.567934 20.572243 -3.4219925 10.206231 -1.2457365 -14.399053 -1.1716865 -3.81017 -14.630169 1.1865668 -3.5292249 4.848557 -1.5894029 8.778892 10.935599 6.108851 9.972455 8.505455 5.380939 -12.081414 0.92251277 -2.2122355 1.6046171 -5.3567142 -2.488274 -15.994134 -0.5347215 19.823467 10.047556 1.467765 -1.1176941 -3.0317998 6.8446703 -5.5786667 0.9097941 -4.07507 -7.196037 8.376762 -2.9149058 2.4290826 -2.1231925 10.884403 3.6642406 1.4894571 -9.909569 -0.7780699 1.8713863 12.032446 2.4960968 -0.07938662 3.4222374 3.4437594 19.209776 -11.273068 4.5363426 9.939324 11.157304 -3.0209737 0.16978422 -2.9240036 2.1255722 -0.30432653 9.195898 10.944515 7.511346 6.5204663 -7.638874 -0.7234857 -14.250688 9.461792 2.9735646 1.0215329 6.771593 14.049351 -7.392464 8.663468 -14.541275 -3.607728 0.18068995 0.20609075 -4.481917 7.2194257 9.70978 15.308982 19.241732 4.794937 -5.3439207 -0.26687288 7.587347 -25.90614 11.081353 17.277473 0.18064487 12.307565 18.287855 -12.786452 -5.6622844 6.0966825 10.936195 -4.4559703 6.9221926 4.4802604 19.575748 1.6224077 -10.241268 2.6353076 0.71660936 6.7667575 15.250866 -24.246029 -7.8080277 16.203054 -14.023684 1.1742841 2.4839137 -0.7875407 -11.338103 4.6227207 -7.7230015 5.5304327 6.8512173 15.581101 23.401165 -2.1651602 -16.92241 5.1135125 -7.9181848 -10.923735 12.983368 2.27094 6.6023436 16.047903 -7.597494 11.744288 6.8071504 13.488648 -2.562396 2.9907608 -3.5501196 -0.2175795 20.130377 6.7737255 -18.167343 -17.611042 1.5226574 3.2218063 -6.59812 1.3150657 11.324511 7.1697383 -3.8537505 0.3581831 7.63992 13.352851 1.8625063 20.164278 -3.8272023 -1.1827948 0.84702516 3.1818264 3.4605856 10.318597 8.8955145 4.1247506 -9.092326 -0.31590593 4.911195 3.9859657 2.8328774 -11.800107 0.9023718 -0.9368382 0.7154926 0.2796095 -8.334941 -0.032869942 9.535809 -16.316206 2.1386695 -3.6113973 -8.079937 -4.872981 13.1869955 -5.6921363 -5.635774 11.686029 -9.186723 7.391113 -28.439198 5.0449305 -8.772357 -0.78653365 -9.203325 10.507035 2.0952768 2.73709 -6.560908 -7.764955 1.4877918 1.473384 17.911396 -1.2643695 -7.8039393 -1.2732154 -2.6947987 -4.241367 5.420634 -3.7118921 3.039576 6.7160654 3.3432558 -2.9150774 -6.578037 14.706984 9.929673 -2.1181746 -1.5418744 2.909811 3.5632148 -5.8899465 11.081622 -10.889538 -11.3564005 -7.78797 3.48765 -8.634383 -3.2821271 -7.2638826 8.754122 0.71654725 2.0932004 -9.742317 11.567609 -4.4851627 -8.633747 -6.7950826 2.0096233 3.8502645 -0.8575189 18.589594 -5.8626313 -4.9902015 12.364053 -7.480351 -9.439089 1.0988638 -5.8578033 -3.4370494 12.897296 8.751936 3.0917788 -4.1979866 10.486385 11.247204 11.222383 4.6235604 8.493502 0.031531103 7.2543244 -8.035374 9.057812 0.26647365 4.4372067 7.063333	Palmitoleyl oleate is a wax ester obtained by the formal condensation of hexadecen-1-ol with oleic acid. It derives from an oleic acid and a palmitoleyl alcohol.
31402	7.4196825 4.289917 -1.5742899 -2.5303526 -3.7936244 -5.2015734 -4.740159 -0.6539568 2.1882646 8.43741 6.771999 -5.012574 -1.88909 7.9307714 1.1594114 1.3481065 10.99962 -2.760023 -7.742863 5.9360547 -5.390009 -7.52434 -8.681733 -0.86459565 -9.050874 1.6892781 1.9323598 14.712396 -0.26333025 -5.3485794 1.3512764 3.5861974 -1.5414088 5.5130033 10.644958 -1.3220141 -1.3841681 4.4865584 -3.4728634 0.21552616 -5.8991265 3.2636254 10.954899 0.5104045 -0.38639745 -2.0503922 2.9722311 -2.1128967 -2.6827166 5.4232354 5.308497 -5.059184 4.6922774 -1.769965 3.219592 6.8059673 0.20150909 6.9336033 -1.7665647 0.35889554 6.8873115 -5.8904247 -2.7301922 10.600931 -5.0295506 -2.1714358 2.0281742 3.899896 3.2793875 -3.5747404 -5.2895412 2.6761322 -5.165075 0.12617846 4.7819777 -6.3127117 -3.1154466 7.876311 3.9120245 3.0399034 -4.329242 -2.349429 -1.5474635 8.043431 2.825418 -7.932987 5.224288 -4.7815146 10.889893 -4.775936 5.2951655 -1.4640847 -3.9692678 4.061494 -3.2918186 4.309076 -1.1528329 -0.40076226 -3.5038753 -2.6803873 1.586022 -8.9722805 -8.819413 0.85851693 6.760008 4.4949493 -8.887229 -8.25704 -6.5845633 8.687712 -8.121953 3.4871361 7.0651207 0.42825532 7.4118276 -7.2853107 -0.35516763 0.18543854 5.5308228 7.17377 2.0080001 3.3335304 -3.1260893 -3.014783 6.786342 -9.611047 9.5331545 3.4483252 -4.802738 8.011297 2.6651425 2.434049 -10.13519 3.391697 7.3085165 2.0204692 6.8352675 3.9787264 8.131694 7.4214516 -5.6047773 0.47354662 0.9798433 4.730596 -0.2831792 -4.111117 -5.983241 6.5058846 -4.6420856 0.75894004 -4.153491 -0.24191926 -4.530302 1.7539072 5.933971 -2.5352564 5.8632174 4.108465 6.565157 -3.5205867 -8.630156 1.2286823 -7.249012 -3.5818782 -12.43221 -3.08789 8.744422 2.2646427 -5.3685784 -2.981347 -1.5773098 3.0338683 1.8110487 1.7198188 -3.2241697 -2.5197875 -0.10353607 9.714842 -1.5954572 3.397321 -3.180555 6.3966866 -6.940895 0.7782103 5.02233 -0.26596195 -0.9296211 -2.180394 2.325707 2.6785727 7.950613 6.527359 5.5157747 -6.9906063 2.4716702 3.302213 6.2320933 0.19272605 2.5310795 4.1270304 4.203166 1.9849172 5.438697 6.677937 5.1097126 5.782245 2.8272145 0.559465 1.2028531 6.8485208 0.12038608 -1.9374986 -5.423182 -5.603412 2.6100006 3.7214003 1.3688035 -5.7094183 -2.037579 1.141848 5.4417396 -4.8648486 -3.7273924 0.29014263 2.3692472 -6.488034 -3.9733446 0.65846014 -0.9243754 6.732452 -1.7785366 -2.366237 4.133241 0.021202654 1.7211543 4.9474406 3.1278355 1.0421135 -0.7476995 -7.7845764 -5.4415646 -1.4453022 -3.465937 2.1283743 -6.347773 -1.4360719 -0.8741286 5.8229604 -2.3455477 -5.1643014 2.7129095 0.43646535 -2.047309 3.2465725 -0.053269945 8.626543 5.0553966 -4.593008 0.95082486 1.9910874 -6.5206614 1.7433053 -4.737218 -0.8996535 -6.163023 -3.94953 0.80446184 -2.6483305 5.8432565 -0.7691569 -3.2390435 -1.426216 -3.5162218 5.3545017 7.5037856 -1.8826863 -2.833138 -3.8581903 -2.6866274 -6.7187576 -8.501394 -3.7491655 1.813721 -0.1253203 -1.3392471 -8.591936 -11.625391 -2.225503 9.659847 3.6825356 1.9920031 -3.0058327 11.524865 0.72986805 -3.5528529 -10.915615 1.6076369 -3.1555798 1.7933042 5.3151984	3alpha-hydroxy-5beta-pregnan-20-one is the 3alpha-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has a role as an intravenous anaesthetic, a sedative and a human metabolite. It is a 3-hydroxy-5beta-pregnan-20-one and a 3alpha-hydroxy steroid.
25202056	4.1630397 7.744389 -1.107677 -0.8793262 -0.35756943 -8.267702 -1.2060211 6.664496 6.7587714 2.0806274 4.8009696 -6.0208426 -1.5552484 10.780928 0.26444495 -2.8489897 3.7791524 -0.60976905 -13.82249 7.045097 -5.4063745 -7.501359 -7.4913893 -3.0844324 -5.502405 -0.817889 -0.43189302 6.09934 -1.8999449 -6.0295286 -0.4325992 -0.27998805 2.6304994 4.6935115 8.220309 2.682916 1.4309468 5.2841487 -2.503075 -1.7150173 -3.0737624 2.7926896 1.1376317 -3.6701405 -4.112065 1.5036935 2.6558096 0.6552676 0.6220762 1.6832893 7.391518 -4.516126 3.8592732 3.7761412 4.439372 -3.879458 -1.6381539 -3.8581333 -5.9051747 -1.5716391 1.4732828 -0.77629155 1.5430835 4.2450275 -2.641112 1.008544 0.6598693 4.314691 2.2988758 -2.4685063 1.1152536 2.4268246 -5.5196714 0.59926057 -1.2010169 -1.5668682 -8.162839 5.433421 4.194633 3.3932266 -2.6741784 -6.885263 2.1120288 2.030102 -2.2609124 -1.5528857 7.442134 2.6499176 5.8523397 -4.7762785 -2.0286689 0.8336535 1.0192066 0.4198038 -3.7955027 1.6827826 5.2706237 -0.49702096 0.2852759 -1.1826862 1.0510595 -1.0129035 -8.279589 -1.5208943 3.8329008 -0.5906057 1.536326 -3.6655774 1.2737603 5.9668074 -5.705848 -1.2498107 0.56874454 -0.803798 8.2951 -1.9961987 0.5404222 -1.611871 5.7332563 4.313083 7.3875732 -0.49265337 -12.364846 -2.310049 5.49775 -9.218982 9.986553 4.1838436 -0.29866186 6.2379537 4.3748264 1.4129988 -9.300161 7.52191 12.040278 2.0219705 8.368291 0.4185662 7.5253987 9.572582 0.9965926 -1.7362475 -0.044653475 4.472523 12.09381 -3.3130221 -2.1844904 10.91364 -6.0977697 0.70323586 6.2353897 2.2981172 -12.982949 -2.4813786 -0.6321757 2.069371 9.134342 6.3606777 5.6852155 -3.7232497 -5.8967547 0.23201229 -11.73678 -2.0333545 2.023746 -6.432898 12.379774 4.236387 -7.465536 -1.7383788 3.5308845 2.4940524 6.0112605 -3.8221316 0.08789353 -2.5666797 7.879951 5.085906 4.997124 3.2470763 -1.5399758 1.8782494 -2.46723 -1.0748895 2.6941202 -3.892908 -0.5149858 -1.2212548 1.3689682 -1.5999444 4.9185443 3.5043917 0.107480325 -0.18221457 -4.4338074 3.5294628 0.30371937 -2.8183436 -3.4511507 1.1396942 -1.7664022 -4.429942 3.7498791 6.1111956 4.471635 3.486619 1.3544241 -3.2581038 4.263066 5.6492114 2.730132 1.4074126 -2.7621298 3.098927 -1.1817173 1.8984053 1.325829 3.1729727 1.3442469 -3.1501136 -3.0174367 -7.115887 -3.8073373 1.9959772 -4.768153 -7.0416346 -1.3424969 -3.1485608 0.7682867 -3.7633424 0.13502909 4.5314107 1.2216576 1.3859506 -2.7539837 -1.210716 5.6897526 -0.7702935 -1.2655455 -2.2007184 1.9158034 -5.4717407 -4.042924 -1.6490835 3.9882438 -1.0750357 2.361919 -0.2932094 -1.1578162 -0.82940054 3.698112 3.388805 1.1675674 -0.22974691 0.30982804 3.861145 0.43562394 -8.498734 -2.0326657 -1.1728349 -1.6217856 -1.6512117 -2.2049212 1.4979277 -1.6251135 -2.614499 0.4632515 -0.5828299 0.85090697 -0.37069908 2.2272897 2.5967329 3.111114 -1.7789104 8.334977 2.4606931 3.4450762 -4.7277837 0.23950751 1.1448923 0.5892829 -5.567313 -3.9879422 1.1459467 3.5158544 -7.081946 -2.1683576 -2.5424175 3.936092 0.26706365 0.55256605 -2.0616784 9.924657 -3.359094 0.47349727 -5.9455104 -2.62784 1.3143464 1.231774 3.6796076	Thymidine 3'-monophosphate(2-) is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of thymidine 3'-monophosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a thymidine 3'-monophosphate.
1889	-0.42016745 5.097069 -2.9443378 -1.8915675 1.4075923 -8.1094885 -4.853703 2.337358 -2.9819388 2.0260916 4.9010105 -5.390705 1.5300952 8.13915 4.055864 -0.7056471 3.719364 1.7690454 -8.021715 3.9515543 -3.1394331 -4.736423 -1.0104016 -5.519339 1.1920973 0.43472877 -0.18073654 7.2418137 -2.049641 -1.9212658 -0.31306243 -1.469974 3.885089 3.3691416 0.44864005 2.4657612 1.8233618 0.8479397 -1.5694703 -2.2253902 -2.0863943 2.9606931 2.9958825 -4.3800373 0.23917082 -4.4594307 7.070265 -3.684573 -0.046089686 4.1332755 5.4794226 0.2807233 2.9529858 2.6906905 -2.4367528 1.8126699 -5.626004 -4.186205 -2.9880912 0.086793676 -1.9256402 -0.22996426 -3.066701 1.0985417 -0.9053034 -0.672384 0.6364819 2.0840664 -1.94691 2.9422908 1.8416443 1.6438 1.004153 1.0117853 0.06422287 -3.7055726 -6.1907783 7.956787 6.892549 5.1084323 2.1900103 -3.8795564 0.8420188 -0.6298976 -0.53512734 -1.9656273 0.23165743 -4.3125715 7.885093 -3.7490969 -0.29850805 -6.416313 -1.7349677 0.66437864 0.06643301 1.2030994 0.6305981 0.4174315 -5.562872 -0.43849212 -1.3843457 -6.6939726 -6.888521 -2.2693446 6.491195 2.6041625 -1.5578617 -4.4455547 1.7830584 0.006869614 -3.6997283 -3.23777 -2.0888326 -1.8308048 7.5642343 -4.691985 2.8309553 -1.619055 1.9775467 6.0176086 2.1391308 -0.081891894 -4.5923448 -1.96774 8.71668 -6.509003 4.465724 5.5024548 -1.7752178 2.393898 2.913655 1.1975222 -6.7734694 0.022505268 8.7155 4.5844326 -0.96369565 -2.912439 1.2002692 6.4295015 -1.4528995 -0.7653019 -0.15376252 5.0081415 8.174018 -5.0894594 -1.7923173 0.7549304 -6.4216776 1.4175662 8.06643 -3.9316714 -11.429346 2.2412274 -2.2525184 -0.17716962 4.6266637 -0.2359029 -1.3369602 -8.035403 -1.6359766 0.1803798 -2.11188 -2.9237223 4.855983 -1.624648 9.867511 3.516387 -3.1043239 -6.1673017 -1.6338568 0.9948633 5.983267 -1.7069004 1.394312 -2.6691952 2.8919067 0.3706614 -3.5625293 4.3006926 4.8236294 -1.0926037 -8.52822 -2.7979736 3.2042465 -0.68515956 -4.7214766 0.8342958 -0.9144394 0.81841195 4.473304 -1.9907392 0.7239353 -0.1767593 -6.440458 -1.3960756 5.2075534 -1.6188796 -1.3040581 -0.36457604 2.3002627 -9.705399 2.1827872 3.61705 1.9816599 0.8129864 -1.1397021 -2.657097 5.49597 1.6680797 -0.23356807 5.4090424 1.2507443 -1.5463717 3.703087 2.0541027 -0.4949715 1.7881364 -1.4045259 -3.5739055 2.9876237 -8.880273 -5.488528 -2.1245222 -5.1923537 -1.1883469 4.906396 -2.2142184 0.6224432 -2.7840252 3.6495447 7.1174498 4.1545753 -1.3662066 -3.3756235 -0.5434158 -2.9819114 1.3043687 0.6565421 -3.7224636 -0.44162872 -6.2662725 -5.709681 0.45126256 0.5476762 -2.8918228 2.5324922 -0.16385165 -2.7172728 0.5847013 2.478057 7.1978693 1.5246718 0.6030381 -3.471733 -0.19495961 4.087816 -4.736388 -0.7668684 -5.0157733 -1.8660597 -3.7598722 -5.103544 2.9378157 -7.816819 -1.2031686 -0.397439 0.71545935 0.70487535 4.1778746 2.5770364 -2.0434847 -0.0053789113 8.479427 8.086382 -2.6591413 3.785427 4.547038 0.6475166 0.050453402 -9.149737 -6.809714 -4.3568535 7.3476777 4.003357 -4.9141846 1.4858307 -0.9374413 7.9590993 1.3974507 0.011875108 0.3968587 7.183256 -1.1144232 1.0663091 -5.5582137 3.679881 -3.1946306 1.3300353 4.7573314	4',7-dihydroxyflavanone is a dihydroxyflavanone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a Brassica napus metabolite and a fungal xenobiotic metabolite. It is a dihydroxyflavanone, a polyphenol and a member of 4'-hydroxyflavanones. It derives from a flavanone.
11966220	4.6966453 20.762821 3.5267115 -6.5396776 4.438322 -26.360672 -2.3366363 13.348008 6.1119947 11.583061 14.759036 -14.905394 -1.2853757 9.862525 5.630366 -7.239823 6.71553 -2.8703668 -34.22557 15.766145 -20.729538 -18.366293 -19.524633 -15.179529 -17.678389 5.4344616 4.6231923 17.756338 -6.4383755 -13.940622 1.0280246 -0.057799675 2.5913348 16.720718 20.165594 8.363829 3.704508 16.412834 -0.17611086 3.3469348 -12.013761 2.3970053 -6.2560453 -8.134468 -18.43143 -0.46757913 8.283237 0.53246087 -1.9928578 10.847316 20.796484 -0.6222322 10.460938 10.763705 17.891449 -3.35266 4.2486224 0.48618555 -8.233752 -13.879221 3.9505825 -12.561122 12.806364 17.116266 -7.178753 -0.7360793 7.9017324 3.6393845 3.8690853 4.614205 0.011813268 10.035595 -21.753601 7.2839665 -0.7885405 2.2152936 -19.386303 8.949557 5.650126 8.437356 -8.515874 -8.362075 -1.3660337 9.888996 2.3959343 -4.5951695 12.161697 6.04261 17.124119 -9.8028965 -5.793292 -4.3466663 5.6763487 4.745218 -6.489837 1.9297291 14.089362 -1.261363 3.6930242 2.3919904 10.086874 7.4645147 -11.484777 -2.2615345 1.4150461 -4.5142117 -1.2128377 0.9540652 5.4541216 20.587631 -17.178211 -7.5662036 -11.998529 -2.4069595 14.122823 -3.3971195 -3.1829963 2.9964209 12.656009 13.050089 14.805832 -0.42601046 -25.438725 0.25376716 10.662686 -20.311636 29.528807 15.171371 -4.930077 18.791883 12.939819 2.4138558 -19.105822 18.960812 26.89262 -0.14844082 6.356558 0.62536824 27.532917 16.219643 -1.7138598 -6.1109424 3.199735 16.640244 26.942223 -23.028336 -6.621805 24.580463 -22.53975 3.3574471 15.08583 -0.40868807 -25.062872 5.56695 -5.8685846 4.4937773 19.545887 19.989237 22.229326 -13.440494 -12.8498745 0.97597784 -21.31905 -10.088145 6.85155 -11.345014 31.673834 11.094048 -15.103479 -3.632047 4.6773777 12.403613 12.629263 -6.0170584 0.0844989 -7.2464886 24.044739 11.342192 -2.4270732 -5.033537 1.1685055 -2.9404194 -7.3485823 -0.72881675 15.26963 1.7250625 -1.8049521 -3.4208226 3.1215005 -1.3045468 15.808994 11.00137 4.5110316 -6.678139 -3.631643 6.7401915 4.120285 -3.7868624 -3.049081 -2.4845219 -6.573063 -8.99293 12.435033 16.761189 2.1150646 3.8911188 3.3777292 -3.3165722 12.905076 13.13936 7.0704665 3.3062863 -1.1877058 5.8054175 0.76947 14.237569 -5.7179475 9.490489 11.916346 -0.73897684 -3.7420564 -10.389269 -7.1547437 8.314972 -16.028101 -10.772412 -5.9240127 3.327622 1.0639431 -0.88198197 0.31409886 13.762799 -7.578204 -4.599262 1.21692 1.3879294 15.642835 -4.0777125 -3.5607023 -6.229425 4.8354573 1.9229585 -0.9522505 -5.1120324 12.660113 -2.7921956 -0.18559374 -9.431764 -4.411077 -2.6969485 14.55725 8.16541 4.9776325 1.6668428 -3.0935755 8.287055 3.59551 -19.32441 -3.9563963 -0.16595721 -3.447935 -8.729703 -5.1989517 -0.9536995 5.7727556 -2.9712982 9.836447 3.853368 9.089435 -7.171944 1.6129848 5.1182976 10.92365 -2.9794264 23.993168 4.6518083 -2.0713456 -12.532967 -1.1533258 2.0905037 1.7179387 -5.8339005 -7.292306 3.0310788 13.0192 -10.959164 -1.7267026 -4.86737 9.322138 -5.9585366 15.165913 -4.8696527 15.918078 -8.8222475 -0.01964572 -19.05746 -4.829983 7.8547163 6.7988067 6.664898	(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA is an (S)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S,3S)-3-hydroxy-2-methylbutanoic acid. It has a role as a mouse metabolite. It is a (S)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a hydroxybutanoyl-CoA and a methylbutanoyl-CoA. It derives from a (2S,3S)-3-hydroxy-2-methylbutanoic acid and a butyryl-CoA. It is a conjugate acid of a (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-).
71296179	-9.489463 21.372597 9.807433 -4.6462317 -3.015841 -56.44006 6.167755 -2.6278667 31.419136 12.923695 1.6000043 -13.3935175 -27.232723 17.04265 13.643653 -4.683132 17.122587 -24.597763 -67.663536 33.272102 -18.268608 -47.59766 -32.544376 -14.506764 -23.450424 7.540678 9.513341 19.941647 4.398788 -19.853601 8.89753 -9.7174425 5.62858 26.792181 47.542408 2.4444091 -15.542205 30.334784 3.4734535 1.1328146 -31.036072 14.094038 -2.526851 0.6079798 -9.8814125 -1.6102306 -3.58428 21.027615 -6.1065316 59.01825 23.050333 -8.869681 29.115812 6.2500415 42.39438 3.1565027 -9.413967 32.68863 -10.793695 -6.6526256 15.43626 -21.896576 5.2227836 21.06669 -19.805397 -0.6382501 17.074512 11.585205 -0.69220495 -20.358252 1.4331325 13.110606 -34.574226 10.796207 -0.8566594 -18.041147 -48.632927 31.110012 1.1790464 10.081362 -31.468979 -21.201778 -14.876874 10.633455 18.501799 -10.879141 24.100615 7.55046 25.51028 -7.4912443 -4.004468 -1.0142648 -1.8473852 12.737026 -6.667659 -7.185081 23.867163 6.882212 -1.6145135 -12.143064 29.907513 -5.21371 -39.50668 -4.514197 26.22316 9.989607 -8.640862 3.8234272 2.5017831 17.796076 -22.257786 15.162038 7.6127915 -4.7468996 42.517727 -27.67745 -12.067991 17.757914 29.669113 22.850914 23.16473 11.304613 -31.40619 -10.8152895 21.973078 -53.9397 46.927227 26.42972 -35.719112 23.502264 0.15582992 15.063556 -42.09626 49.04832 61.276028 9.75954 11.223218 -9.711109 50.248318 39.206112 -22.923151 -2.624619 8.303352 14.472069 60.696255 -26.485085 -21.770609 46.702503 -34.59601 4.669711 19.44153 14.318142 -30.20601 12.93242 3.661534 13.959013 53.67754 29.54628 56.12233 -14.363975 -52.84474 1.0791998 -26.058743 -1.480243 14.26639 -8.084761 78.47099 22.106453 -34.730602 0.47207206 22.736984 33.02922 24.026625 -5.8180346 -11.202466 1.2765014 42.1956 41.098824 -11.417723 -8.183514 -29.84954 3.819099 -30.204391 4.5624123 3.7097769 -8.398451 4.8880396 -18.821625 13.105371 -0.8317634 20.948586 16.850391 9.690576 16.153221 5.1467533 19.647253 9.861125 3.6839774 8.11681 5.968108 1.7152593 -1.7816076 16.565903 39.123466 15.639283 -2.7131262 -2.978008 0.60096115 0.12029281 21.714878 8.728276 -7.9846654 -20.603481 -10.014592 -11.842966 24.068842 -7.247903 -0.9940204 14.759514 -14.319328 -4.6022177 0.3374076 -3.86492 29.073956 -17.035225 -25.532604 -27.1129 13.756331 9.157191 17.535131 0.9587315 8.614138 5.6293335 2.1838305 -3.6691837 2.3272557 27.790548 -1.4813466 -42.142647 -21.609095 -6.535636 -1.182642 -2.3521354 -7.8844514 24.62451 4.6547494 3.6030102 -18.733238 -9.584212 -6.6255407 13.774745 9.894854 -17.757586 18.88618 16.118177 21.478695 2.7692153 -39.26397 -15.838584 12.14654 -20.15848 -18.520317 5.996127 -3.8903692 5.7013044 -10.030393 19.992992 16.244144 31.557777 -9.330206 4.5440483 0.76195467 1.0329154 4.04614 43.43029 38.22835 -7.3734956 -18.729572 18.700989 18.542076 -2.3063745 -4.898167 8.541506 3.6664686 28.135124 -24.975922 -18.001873 -9.137426 35.10055 8.228837 17.897831 -21.984539 52.05087 -8.649901 8.622422 -47.537437 -9.116275 -12.144105 24.769344 12.803778	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino heptasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->3), to each N-acetyl-beta-D-glucosamine residue of which is also linked an alpha-L-fucosyl residue, (1->4)-linked to the reducing-end residue and (1->3)-linked to the mid-chain one. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
132472334	7.0706625 11.467072 2.6133432 -6.8660026 -4.7511287 -11.4465275 -6.999941 1.345361 -11.947854 10.455975 16.922195 -7.708057 6.5567036 7.4849606 4.7701297 -5.862744 7.3480167 6.4479556 -16.937332 7.346826 -4.7314854 -4.691964 -2.7800324 -10.004982 -8.958684 7.4874763 7.3124356 18.269754 -6.868026 -7.719208 -3.7664826 -6.9036627 -5.8308105 6.052661 17.53584 9.24402 0.9125439 6.7646103 0.4100934 6.5346174 2.332957 -8.375546 -0.6074711 -0.17142832 -8.770403 3.9302998 -0.41693464 0.3005872 -4.4483857 1.2623875 9.476019 6.8330493 6.5758915 6.2484937 2.122489 -4.082832 -3.8083713 2.3500571 1.7258985 -6.352935 1.5238924 -8.877792 -3.4092722 10.442569 2.529769 -1.651174 4.337027 1.4415411 7.8019104 -14.613319 9.280256 0.2045692 -7.870387 0.79853696 -1.6172142 3.3036792 -9.610454 10.17366 3.1643476 5.667914 -3.9722018 -0.2757407 2.0763588 12.680076 2.6056654 -2.0138502 -5.291552 -1.0915928 10.195916 -6.719966 4.3436165 2.6905532 9.090975 -2.8193576 -4.1927705 2.1085918 -1.3949738 0.8086688 -0.95956933 1.895426 5.5056763 -0.74919534 -7.3581395 -3.359169 -6.890676 7.0232687 -3.961209 0.19154668 5.9444275 8.72646 -8.362813 -2.273087 -14.8231735 -6.7232013 -1.3544362 3.6303146 -10.186821 7.134885 6.68506 10.919101 16.879765 -1.6043255 5.5710707 2.7029154 11.582167 -23.24352 11.828428 14.832598 -7.6126647 10.9436655 10.473142 -7.3136578 -4.9655356 1.9077544 9.139818 -7.9300656 2.269492 0.658247 13.841333 5.1368585 -3.0697079 0.5815827 6.7081537 7.484495 10.594412 -16.05249 -4.0754805 8.668156 -6.6412773 -3.0667367 -2.632523 -2.5502331 -12.064153 2.523902 0.60052204 0.48716134 -2.9000742 11.059991 15.881255 -2.3869262 -12.822475 10.469628 1.5076339 -6.517803 9.668032 0.21014035 2.9622107 11.883154 -3.4942636 5.4954824 -1.8973163 11.803756 -2.8794055 4.7502756 -2.634472 4.447982 16.217228 4.5283375 -4.932717 -4.7521005 3.8866115 3.5050857 -10.0521965 -2.2682853 6.7595344 3.5063236 -8.417305 -2.6716871 4.891995 7.7464385 5.436596 13.847372 4.084024 -5.511022 4.216602 10.047849 10.863728 2.8319175 8.069343 1.643298 2.3815858 3.3105915 3.0073607 -1.3666054 6.9884925 -4.370574 1.1826972 -8.976619 6.2316494 -4.9400554 -2.1179178 3.716945 7.477444 -10.221144 5.4001465 -4.6187105 2.2302904 -9.151543 6.4399114 -3.7265432 -2.2326167 10.456039 -4.70166 4.800806 -16.181341 4.119287 -10.18347 0.40301526 -4.5605125 7.0802126 8.013251 3.1199732 1.8365071 -6.3247538 5.8593764 -3.410371 9.157225 -7.4029765 -10.325375 -12.859173 -3.568139 -1.8530068 0.87050825 -6.7164607 -0.25646174 7.5736547 -5.464306 -0.53584427 -4.7246084 11.262478 10.631731 4.8753157 -0.88220096 2.750736 4.7392645 -6.4593782 12.145086 0.667292 -11.049554 -5.3543963 7.297066 -7.654199 -3.783758 -4.278942 2.6680415 4.8677325 13.086548 -1.9932009 10.021584 -3.9326828 -7.165413 -1.3173167 1.1782323 3.4728565 -0.15264171 14.354238 1.7001677 4.787453 6.8305635 -6.5617094 -9.49136 9.648504 -6.4998894 3.401465 9.748791 8.362274 0.15044916 -3.6864684 10.238818 7.4430766 6.5260525 3.353549 5.104574 -2.5454066 1.8178984 0.7324458 -0.60068244 4.0721235 4.840909 1.3743336	(7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoate is a docosanoid anion that is the conjugate base of (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid.
76957149	-2.7728224 7.2889566 -1.0156105 -9.477378 -3.502992 -8.745091 -0.557121 7.904996 -9.663842 13.711972 7.795083 -15.099485 2.8313465 -6.046524 -1.1236217 -11.995414 1.434192 0.2055126 -16.552553 -1.0668662 -9.037792 -12.564867 -8.665999 -21.04922 -8.268089 11.869953 7.8754697 19.804014 -8.23503 -17.13822 -3.458088 -6.179495 -0.25952515 11.890027 12.827983 6.6489906 -9.830198 15.620317 0.07403952 10.206866 1.7365223 -6.2090416 -4.993621 -6.4985337 -15.12858 4.5982695 -1.9341131 5.5759816 -2.6544838 9.816141 9.676791 -3.6941142 8.553641 13.028174 9.758518 -4.3966165 3.7015948 -2.343584 -0.7880762 -6.628848 -1.6865348 -4.6176453 7.162782 13.760092 -6.986039 5.5928035 9.786448 2.0370355 7.3379517 -4.3156514 3.8557143 8.36669 -20.068213 1.266117 -7.0761223 -6.4376035 -11.650525 7.3069496 10.793922 3.4622285 -10.917214 -8.981575 -6.2975607 9.499403 8.887585 -1.6933334 4.1708016 7.624912 15.885602 -2.501457 -0.7202882 7.9328575 4.644895 5.8878193 -7.827085 2.2914135 7.688462 -4.7559247 3.7677882 2.4031901 5.1853986 -1.3375326 -13.420531 -6.9350805 -3.9689457 2.8908615 -0.6554239 -3.0155222 4.7417965 19.779213 -12.073573 -0.4775778 -22.090672 -3.5729 4.0426135 -3.722082 0.074559584 9.143082 3.56604 20.337456 14.884916 1.1412433 -6.786496 -3.049539 8.039364 -26.218334 26.032946 15.481506 0.9199525 16.968895 20.789236 -11.110914 -18.505136 17.491919 17.321964 0.8781748 3.4510694 0.05336374 30.189365 8.256034 -12.755231 -0.6578778 -0.7946719 14.969636 16.159357 -26.555422 -4.980777 13.535408 -13.239882 2.4589384 -0.293201 -1.0825334 -20.323359 5.4814415 -0.1264135 -4.4655914 18.626148 11.282085 25.14244 -10.293033 -23.986397 5.746929 -13.48549 -13.251595 8.665857 -6.2890325 15.959743 20.786951 -15.689545 5.45492 3.4361458 15.486986 4.0240626 5.3583293 -4.8728013 -11.4984865 22.028364 22.652088 -17.924793 -16.53584 4.391356 -2.0187595 -16.455978 -0.006794248 10.214136 0.6628783 -8.388086 11.052971 6.762249 5.44077 12.144839 22.572952 5.2803144 -0.46592999 -3.1623127 3.473953 12.094971 7.8988385 3.337739 4.678941 -10.07294 -8.645895 8.744408 17.089838 -0.38455456 -8.60634 7.7383385 1.9658215 1.6724054 5.757791 -3.4247262 5.7201858 10.75591 -13.4200945 12.857262 -0.15490144 -8.456667 -2.2499447 9.9885435 -0.23463768 2.1249557 5.878958 -14.555403 9.172366 -27.197666 0.4840206 -0.96973056 6.1596446 -6.3214326 4.23302 2.3885098 6.3363295 -13.219892 -8.537098 4.2967753 5.9192543 10.184946 -5.994542 -5.0610576 -2.7198086 5.02976 2.480647 -2.0417397 -5.3492274 1.0895599 -3.4881802 3.7573075 0.6207809 -8.116356 9.138508 16.73977 0.50951767 -1.6730528 9.213809 -4.404886 -2.6909475 13.999614 -14.17136 -3.594951 -7.2849994 3.2269592 -18.415426 -4.7501225 -1.8093426 4.1497364 9.328366 7.2467957 2.5364242 14.165084 -4.1948094 -8.355916 -2.5270514 11.911693 9.344417 11.622714 5.989501 -3.2019217 -4.10309 2.6449728 -6.342654 -20.343248 2.1879032 -8.336106 -3.665689 15.586622 -4.2781754 3.237782 -1.0396996 15.267271 7.414021 16.14306 -0.22418612 12.801326 -1.5735333 2.4185255 -17.888605 9.266938 4.349937 12.883842 7.405386	Coprogen is an iron(III) hydroxamate isolated from fungi and bacteria including Penicillium species and Neurospora crassa. It is a growth factor for coprophilous fungi. It has a role as a Penicillium metabolite. It is a Fe(III)-complexed hydroxamate siderophore and a homoallylic alcohol. It contains a desferricoprogen(3-).
25208514	-3.595126 2.1422372 -0.4612571 -3.318765 1.0464464 -7.359533 -5.610144 -0.073226094 -3.3282347 1.5849409 8.758079 -8.163123 2.6033058 10.705026 6.40816 0.830962 3.077044 0.6149664 -10.895294 5.5613995 -3.736875 -4.3150773 1.7239846 -6.7026844 0.5505513 -0.41920996 -0.88144034 9.684042 -2.643827 -2.2514675 0.5427716 -2.9910362 3.0059366 3.5498347 0.23238787 3.8705544 0.6579646 1.7404082 0.2621729 -1.1679391 -1.8968383 1.6611943 0.010974169 -6.4399934 1.2853572 -5.2529836 7.0830507 -4.397207 1.6742735 6.797423 5.9120054 0.08986768 2.2285023 2.593173 -1.5289843 1.3169348 -4.6957326 -3.1789143 -3.2917714 -1.6777289 -5.072355 -2.7513561 -1.5425167 3.846333 0.731139 -2.0181758 0.8307841 -0.32540187 -0.24337727 3.7619212 1.6515663 1.7192538 -0.6071874 2.5338736 -3.0949118 -2.3021793 -5.993777 9.142326 5.537039 7.30289 0.25368196 -3.7563946 -0.09556857 -0.55087906 0.73397464 -2.0213504 0.14127299 -2.9863663 10.710433 -2.1076949 -1.4782135 -5.982291 0.1750512 0.50951266 2.4098046 2.3817363 0.94588584 1.298948 -5.2477074 -0.39266604 1.32444 -5.2365294 -7.085373 -4.26736 4.235557 2.0477812 -0.45425135 -5.3504944 1.6337497 0.63377154 -4.0146375 -5.053316 -5.186321 -0.78031933 6.1034927 -3.0671966 2.9680665 -0.33424065 1.1460292 4.1146855 2.8002813 0.1963014 -4.5888734 -0.79247963 7.6458116 -7.608988 4.5873594 6.608338 -2.8777802 0.9844108 3.9473038 1.207085 -7.972301 1.0415077 6.848104 4.035285 -2.952078 -2.7150657 4.1966224 3.9009144 -4.151671 -0.7346486 -1.8463515 3.203757 9.772032 -8.829215 -0.8774846 0.049430385 -5.9002166 2.5472002 7.547349 -3.209979 -12.809916 3.1217928 -2.3092577 3.6549842 4.9809875 1.619203 0.8342473 -7.2108684 -3.7547777 -0.11532835 -1.122789 -4.3482003 7.183411 -3.1437223 11.0531 4.841046 -2.4836879 -3.7394288 0.1381612 2.4078507 4.9255595 -1.075509 1.5863994 -2.943818 5.2656813 0.7957627 -6.37705 -0.60796547 5.6937656 -1.4003513 -7.088624 -2.19902 5.28723 -1.2135446 -5.9557104 2.9796736 -0.6668005 2.8190625 4.3989797 -0.6944877 0.99957407 -2.0540736 -5.094173 -0.10709131 3.3098297 -1.9536545 -0.09654413 -1.7418808 1.6968294 -6.5049076 2.9761646 2.636141 0.76803464 -1.1099423 -1.3347831 -0.77868444 5.058054 2.458733 -1.5485498 4.512682 0.1512448 -0.812015 2.4388142 1.0603057 -3.5802228 5.0681067 0.821873 -3.2853956 3.1488314 -7.5560308 -4.862621 -0.53356737 -7.5335207 -0.086585104 6.0047874 -1.6316278 -1.2189244 -2.903242 3.8770552 9.176926 0.8275782 -3.0797172 -2.1835425 0.801718 -2.3223195 0.7239096 -0.2404663 -1.7557783 0.36956716 -3.0116653 -1.7103474 -0.8038876 1.9480908 -1.7001878 1.3657935 -1.1849403 -2.9038453 2.1518905 -0.18362916 5.8410807 3.49244 0.7509622 -3.9861577 -0.8950916 1.6384629 -4.7982597 0.26998663 -3.4390447 -0.98605096 -4.320873 -4.47013 3.3072627 -5.058698 0.024481729 -1.1093422 1.3239082 0.9945544 3.7735424 2.0200326 -3.7515373 -0.8065666 7.9028625 9.827645 -3.654163 4.0645447 5.0890493 1.9642048 -0.1574694 -8.379782 -6.657655 -7.3154316 7.0192385 7.299854 -3.3794441 4.3474283 -0.12044223 5.7968683 0.03767386 1.6735144 1.9552435 6.6026015 -3.740784 1.1933326 -4.707342 1.0816107 -1.5506575 1.5103583 4.2689214	Dendrocandin C is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 4 and 4' and methoxy groups at C-5 and alpha-position respectively (the S stereoisomer). It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a diphenylethane, a member of catechols and a member of methoxybenzenes. It derives from a hydride of a 1,2-dihydrostilbene.
152644	-1.1234018 4.2040896 -0.6891501 -6.3601546 1.5655775 -7.083175 -3.182636 4.6719117 -4.9553037 2.2943177 3.6659527 -4.8194895 1.6350679 -2.1919417 0.24747124 -4.5768156 0.21227819 0.14486846 -7.5651674 4.9210334 -6.3653617 -4.860911 -2.5389872 -7.772089 -0.6246253 2.6372612 3.4933803 3.0727782 -3.4503145 -6.8782883 -1.549973 -2.8583858 1.8413533 3.96 0.23797303 5.2139964 1.9368603 5.5264273 0.737468 6.888369 -4.6995273 0.5475976 0.715871 -1.4232739 -7.3892217 -0.8636665 2.3598447 -0.25159368 -2.9291778 4.1013117 5.748723 2.5580308 1.4662211 3.8505213 1.5025983 -1.7324286 2.3013504 -1.3742428 -2.3308208 -2.2065756 -0.53683376 -1.5808704 4.5276093 3.0720143 -2.7029572 3.4517307 1.3408182 0.57253015 -0.5558479 2.4759505 0.7928897 4.7983794 -5.0907474 1.7739975 -2.6404293 -0.7125221 -2.868167 0.74611694 1.2126933 5.3261724 -3.5870416 -5.1371317 -1.0606345 3.1063468 1.9580252 -2.920768 0.50969946 1.5840751 4.523509 -0.6257579 -0.80319965 -1.7577435 -0.31422627 4.1944513 0.5735486 0.42490315 0.533079 -1.673995 -4.981834 0.41579795 1.2712606 1.2532554 -3.9642696 -3.4348195 1.013133 -1.4563174 -1.0677534 -2.4743745 0.14147428 2.976357 -3.6554036 -3.973447 -5.5846395 -0.58685756 3.0168867 -2.9406555 3.5881085 3.299348 -0.19515508 4.949514 1.6805062 -1.2989205 -4.761625 -0.65358615 4.8135705 -5.8861847 5.0129848 6.575474 0.28146031 1.5873514 7.8798695 1.1443484 -4.5664506 3.9594212 5.725117 -0.37114888 -2.8047175 -2.7542503 7.9296455 1.0889865 -0.6483878 -1.4589369 1.8168848 5.5810137 9.092326 -8.694785 -1.2208395 3.6540954 -5.851127 1.412056 6.922505 -3.7675424 -6.1275625 1.9959683 -1.8840804 0.7505803 6.2481656 3.1229758 4.3084054 -4.981236 -6.7082667 -0.46854585 -3.5350876 -4.537446 3.7256749 -5.407797 10.151227 3.0275614 -4.2263155 -1.0064797 -2.3374975 0.84299815 4.6796846 0.5340102 1.7028906 -3.1817744 9.024853 4.165357 -8.560691 -6.8819675 7.8068705 -1.414163 -5.491888 1.8443416 5.7765293 3.6523755 -4.477968 0.85683024 0.5702164 2.747019 6.968304 2.3128524 0.8401124 -4.203243 -4.2721667 0.3232702 3.3801177 3.0839767 0.96997786 -2.4471977 -4.2497377 -5.899842 1.4692928 3.4342115 -1.0797043 -1.3795593 3.3510318 1.4748298 4.898137 3.8662608 1.0676769 4.051437 1.2698662 -0.4590158 4.0322685 1.8026513 -7.0293984 0.15135452 2.1648867 -0.990231 0.77403563 0.80993557 -4.9302645 1.5773177 -7.338394 1.5813355 1.372026 1.9071758 -4.70366 0.93489224 -0.409385 5.0150256 -4.272808 -3.7945538 0.47530976 1.5420382 1.2867715 -0.30871952 0.29080826 0.14289828 2.7556815 -1.1576716 -1.8282629 0.2247738 0.7634765 -4.3929906 0.47978818 -1.5344675 -4.735406 2.664834 6.096756 4.58563 0.320442 0.5256959 -4.5108123 0.09899098 6.7967553 -4.025082 1.2666194 -3.6690564 0.19560555 -6.0369334 -2.9387946 0.8741833 -1.6807837 -0.6113248 1.5547451 3.095975 4.139464 -0.7310725 -1.6334897 0.54902434 3.9408882 5.9603577 7.9087496 -3.6260154 -1.0104313 2.0103304 -2.22492 -0.822018 -5.9534984 -2.7708416 -1.4517772 3.4187899 5.7109303 -1.4481446 3.1259313 1.2377189 4.8626623 -2.8725824 8.205293 -1.8477501 5.5655394 -1.5124619 -0.33055758 -6.300623 2.2297165 1.3240627 3.5498283 4.4928017	Phe-Gly-Gly is a tripeptide composed of one L-phenylalanine and two glycine residues joined in sequence. It has a role as a metabolite.
136227	-1.2681926 1.4136591 -1.3075945 -0.99346644 0.40792117 -2.2740083 -2.7852044 0.2527957 -2.159229 2.8039012 2.5579574 -1.05993 -0.76194155 0.27640694 -2.487933 -0.55857563 4.1069517 -2.1806917 -4.7913976 3.4625914 -6.024986 -1.8176632 1.2845886 -4.095502 -2.8193514 0.5507953 3.1430683 1.8738098 1.053691 -2.0063193 -2.8970525 1.23904 1.9359599 5.105632 -0.7957993 2.6848073 5.090506 2.770071 -0.4263867 2.88623 -3.259983 -0.3873566 -0.34750837 -0.77288485 -5.2028546 -0.79136413 1.6070836 -1.4736238 -0.28249928 0.3790784 2.7207315 4.2636623 2.6636348 0.8031509 0.87656593 2.548463 2.6088097 -1.8992015 -1.0120019 -2.596961 3.2973294 -0.641558 2.4624681 0.6247639 -1.0692245 1.2071695 3.0296454 0.61257243 2.711732 1.0691048 -0.28534982 3.677755 -1.7806726 1.068349 -2.1302946 -2.6338367 -0.29740757 -0.6299746 3.4893754 -0.9190271 1.5315226 -2.745566 -1.8522847 1.1321373 3.5074856 -3.479315 -0.5769568 2.487342 3.7856379 0.7872101 -3.9582496 -3.43491 1.7344985 2.3307166 -0.37422746 0.7519796 2.770836 -2.0407178 -1.5129192 1.5497768 2.937959 -0.040064797 0.40421462 -1.860864 -2.6728773 1.9156464 -1.965217 2.6162953 0.08693021 3.421159 -3.336651 -0.41303906 -0.7934667 -1.2113161 -2.6559703 -2.3875535 -3.1159315 2.0421283 -0.705037 1.1968874 3.1314976 -2.866334 -2.518193 -2.1033502 -0.8887219 -2.9104207 5.0124125 4.1874466 -0.48162702 3.5447075 3.3523006 -1.7227104 -5.309951 3.786499 3.7977328 1.8951212 -0.13083117 -1.3423629 4.4293885 0.4291988 -0.36926544 0.6777643 2.5674527 5.599186 4.6632195 -7.935851 -2.9900928 3.8178098 -2.8928254 1.5291353 -0.14717887 -3.7662761 -0.4592393 3.4483616 -0.7557379 -1.5457081 4.34022 3.8466218 2.0913892 -0.91168606 -2.9808497 -0.28981644 -1.3067421 -0.88316166 -2.428162 -3.11063 6.256876 0.03337758 -3.2913935 -0.81686974 -1.8221408 0.44158426 5.00791 0.95753556 4.008497 -3.640422 6.457334 2.8245547 -2.4879935 -0.21999004 5.7654495 0.1936147 -1.9454415 0.44363505 4.719478 1.8735402 -4.4355116 0.49199313 2.7696047 2.8234544 6.9186172 3.0534043 1.3476442 -4.780713 -0.39773282 -0.011503264 3.5576684 0.41700912 -0.7057612 2.1102097 -1.4471128 1.0199449 0.59821796 2.6415918 -2.1612988 0.14159536 -0.7835466 -0.24129075 2.59451 2.2591033 -0.9033735 1.9869816 0.6711421 0.7673305 5.2732143 1.5697484 -4.52207 0.2636374 -2.067346 -0.017656282 2.0684605 1.2068542 -3.5880976 -0.96526885 -3.3024957 -0.6229945 -0.5504311 2.9623008 -0.56920195 0.65548074 2.121395 5.287718 -1.5823611 -2.2155383 0.47360095 2.9216893 -0.25533712 1.9642558 -0.37229142 -1.1705256 1.6283783 1.3891222 -1.4682127 4.215226 0.50230324 -1.8450344 2.5399442 1.7690444 -4.6898766 -0.17291453 3.9368382 3.9142795 2.8271751 0.36925256 -4.5856876 0.3224989 3.1629336 -3.162951 0.966223 -1.5377179 -0.4380831 -1.3158157 -0.87768036 -0.46442336 -2.1118455 -1.6601541 2.2307143 0.12742653 2.0656283 -1.639988 0.36521742 0.8928146 4.8164988 2.2688308 6.690996 -1.9875584 -1.5645792 -0.40374696 -2.058467 -1.405031 -5.37363 1.8272133 -2.6631157 0.7954263 2.387677 -0.28818205 -1.7271149 -3.1772013 0.43099916 1.0714505 5.9253235 0.051634297 3.890762 -1.2422239 0.8904405 -5.8264623 0.49284318 4.5732827 3.973921 2.8139791	N-(trifluoroacetyl)glycine is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of trifluoroacetic acid. It is a N-acylglycine, a secondary carboxamide and a trifluoroacetamide.
49384	1.2899802 5.9722233 -3.0036087 -4.230466 0.81600046 -2.509363 -6.457793 4.0537343 -3.6085057 3.5508647 6.509776 -4.893886 1.6713356 5.157047 2.2678382 -2.9656765 2.0642898 0.25803918 -8.332529 4.476361 -4.1159544 -2.2500565 -2.5322516 -3.6426466 -0.76032007 1.4886892 -1.2735728 5.7138495 -0.61023974 -8.525229 -0.44960776 -0.78515136 1.1889364 5.023406 0.41797048 4.634622 3.2301424 4.8195148 0.26100475 0.41099882 -2.23619 1.4352248 4.376176 -3.911007 -3.2539012 -0.061282784 5.9809875 -4.2172275 -0.92805946 1.8153889 5.3193026 -1.2813047 3.8485518 2.8860908 0.5770813 -0.06860702 -0.76985925 -4.8818088 -4.26467 0.16943333 -0.6101388 -1.5417594 2.6230414 3.5659628 -3.483409 2.353437 -1.4283936 -0.008969381 0.10711452 1.6892192 -0.15243945 2.7436554 -3.0982766 -0.67692965 -3.137359 0.948911 -1.9620546 2.8650146 6.2152715 5.99599 1.3773435 -1.2780533 3.8051498 1.7763988 -1.992394 -1.4557825 3.9447472 1.4097891 6.1634574 -2.1605012 -2.3173008 -2.2681456 0.28465062 0.99552655 -1.0407002 3.1039536 -0.6385641 1.0868999 -2.4605615 0.1262428 -2.440278 -4.3039346 -4.316895 -2.0552707 1.2826215 0.14486118 1.2798239 -4.723649 -0.12301757 4.4199295 -2.037094 -3.476686 -4.537739 -3.4167447 3.2126844 -1.6762353 4.164802 3.8392646 -1.006593 4.093497 2.4485614 -1.730341 -4.1959276 -1.7836174 4.9695306 -6.9165487 6.1453476 3.310231 3.073837 3.7757268 6.647265 -0.07595792 -8.094917 4.964466 5.6550813 2.56974 0.7003538 -2.2499585 4.2377605 4.1575336 -0.706083 1.222426 -1.4922034 0.32082248 7.2504478 -7.842885 -1.4924889 4.757713 -5.3378196 1.3302338 5.834347 -3.3741336 -8.15716 0.7178475 -1.1803306 -1.5480288 3.6048558 1.2951107 1.3801802 -5.613842 -2.0149698 -1.7547592 -7.8214316 -2.7123892 1.8682493 -4.4115343 9.953641 5.7336736 -3.927704 0.95775723 0.48863 -2.4486315 6.5812526 0.5590392 2.819459 -5.082462 5.1542015 1.2566966 -4.5537705 -0.5850246 6.470345 1.3468516 -3.071904 0.12713528 3.5240214 1.5018798 -6.761398 5.2346935 -3.1959374 0.08503565 7.8347135 0.0052583837 -1.6286395 -2.7604403 -2.0180283 -3.283769 0.24194358 -1.0991459 -0.37390414 -0.29913253 0.45321104 -6.7546425 0.63557374 2.334509 0.50120705 1.22137 1.8224052 -1.077898 4.604581 4.264997 -1.0953555 6.6341352 4.592884 2.979584 3.6828647 0.8676516 -3.3893988 4.0432944 -0.47288337 -1.8703347 1.6441112 -7.7872796 -6.478245 -1.5104947 -6.5912795 0.3064371 5.4615135 -3.2792974 1.2695572 -3.7472563 3.7090476 7.9522476 0.23308656 -2.0193763 -1.2880001 1.7743357 -1.2132747 1.6285518 -0.25739378 0.8414295 1.835093 -3.178759 -4.2780037 1.1601725 -2.6800973 -3.9349923 3.8563087 1.2581625 -6.482808 0.99690944 1.8417684 4.1437984 5.3726754 -1.6518153 -3.025547 -0.41653043 2.3535597 -1.5484793 -0.6903025 -5.3005776 1.0878317 0.38425013 -2.9113026 3.22037 -3.5536106 -0.69023174 -1.8303292 -1.457426 -0.39362684 3.6352506 -0.09524125 -0.647029 2.8526745 3.8219888 9.390133 -6.424357 1.5328918 2.8429396 -1.4133717 -0.60989916 -4.7719893 -5.6550093 -3.1183188 5.277247 2.908559 -1.2266201 3.803184 -1.6423178 1.846724 -0.042231888 2.6520336 1.5105044 5.072471 -5.1571894 1.5825982 -4.4031935 1.5678493 4.124087 0.506006 2.1610065	Metazachlor is an organochlorine compound that is 2-chloroacetamide substituted by a 2,6-dimethylphenyl and a (1H-pyrazol-1-ylmethyl) group at the nitrogen atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is an aromatic amide, an organochlorine compound and a member of pyrazoles.
17756756	2.1737955 7.5502057 -2.765872 -1.8635997 -6.981897 -10.869731 -4.0590124 -0.5670331 4.109904 10.733573 6.310248 -6.0156937 -3.254551 8.68862 3.522029 1.1033783 11.206041 -2.6494112 -13.592445 7.1120415 -6.1949 -14.262886 -9.050239 -0.32406262 -6.287249 1.8795224 0.23365289 12.41036 -0.2258886 -6.8504276 -1.5780388 -1.2751149 0.27433246 7.1775603 8.757037 2.4372616 -3.2541294 7.2936764 -4.1770186 1.2090077 -6.531243 5.4874225 9.96048 -4.744799 -1.3927429 -2.2411673 1.7044911 -1.2079445 -4.6902413 6.478225 7.5472755 -5.621678 6.609254 1.1399344 4.760224 7.401751 -1.910282 5.3751354 -2.9417574 -1.4961357 8.659052 -5.1396375 -3.8821146 9.3012705 -5.4128966 -2.606382 5.1848 6.3375053 1.202084 -2.161251 -3.7532592 3.9416227 -8.437651 0.9227621 4.97455 -5.972627 -3.4003863 7.695806 4.3406 5.3835335 -2.4798138 -4.8908305 -1.8355737 6.822625 2.9539409 -7.8586793 4.9432592 -1.1482944 10.913757 -3.4314177 4.021137 -1.0508156 -2.318495 2.526427 -3.5003283 6.3013525 1.8483632 0.82524407 -5.931607 -4.6473904 1.0586134 -8.528503 -10.454402 -2.1445072 7.59533 2.66015 -6.4642763 -7.828101 -4.886737 9.25862 -9.6635275 0.5835021 3.7451365 -0.6042197 9.543598 -4.922096 -0.67884815 -0.10187981 4.5873423 6.3381658 2.6776686 1.7300497 -7.380119 -3.1686807 8.627486 -10.546514 9.810554 6.6340847 -5.6952567 9.86788 4.366632 3.2785685 -10.818776 3.5743623 12.271821 5.204342 5.727837 2.884092 10.989733 8.426906 -5.6238656 -0.39548588 -0.70298076 4.793069 5.3476334 -8.238049 -7.7224183 4.734032 -4.6647983 0.66785395 -0.40223962 -3.11297 -9.085948 0.4742971 3.023146 0.74014294 10.163739 4.727118 5.9267473 -3.3582568 -7.336717 1.6001784 -7.157073 -3.4256985 -7.9793096 -3.895987 13.76967 2.968132 -12.139471 -3.2906995 1.4536997 5.147691 4.551108 0.19818297 -0.73940456 -4.174481 5.756148 9.981079 -2.8504994 3.381476 -1.9550931 4.6838865 -11.781854 -1.0273364 5.107527 0.0013354346 -7.167843 3.4386916 2.2085307 1.7965766 9.108636 5.9355083 5.5055223 -4.6412225 1.6260216 2.6973834 11.36422 1.7033751 0.5571064 2.054469 0.02286386 -2.5080016 5.098038 8.217998 4.9328375 4.9036884 4.857617 -0.87318265 3.9791136 7.6382875 0.39832857 2.5438387 -4.1430497 -6.685161 5.6479626 1.385977 -3.05038 -2.1269605 1.1737113 0.54694605 3.1163435 -5.684099 -3.995269 2.6591256 -3.2366142 -6.9557323 -0.69762516 3.2257721 1.4657624 2.4560175 2.7837718 3.5601127 2.7783356 -3.3332634 0.21015355 3.8876228 3.5233684 -0.95692116 -3.7127864 -9.874196 -3.9815285 0.08844372 -5.7170076 4.314413 -4.844253 -6.0076656 -0.10271132 4.125363 -3.3089607 -5.4808226 5.1834483 1.5282001 -4.5914884 2.4493387 0.30185372 5.472196 4.723717 -2.7409947 2.661831 1.95889 -6.7198825 -1.6750907 -3.9173646 1.9430888 -5.003971 -5.2487144 3.2836428 -2.8369184 3.4105208 -4.4658923 0.15243901 1.4065714 -3.5413558 7.4165215 10.347286 0.054854363 -1.9095623 -0.7741221 -1.8527119 -5.0211005 -8.98728 -3.8805535 0.223959 2.3692439 2.1631522 -7.715236 -9.28469 1.2620083 8.75419 3.7064445 3.2995226 -4.725371 14.180521 0.7394524 -3.5570745 -10.469285 5.1041055 -2.279441 4.6048775 6.6081786	Prednisolone-16-carboxylic acid is a steroid acid, a monocarboxylic acid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.
86289236	4.4732485 21.470024 3.1745882 -5.608613 5.9107404 -26.942013 -1.4658592 15.139448 6.5148816 12.558421 13.605328 -14.354548 -1.5070589 8.752967 5.681985 -7.2113175 7.8583117 -1.7840805 -34.90821 16.235752 -20.324112 -19.762417 -19.108536 -15.982104 -16.785799 5.88683 5.1451325 17.059309 -6.9891706 -14.251983 -0.24101312 -0.33589143 4.0507445 16.403637 18.705137 8.440441 4.102096 18.169004 0.55605066 4.238927 -13.399177 3.0763772 -5.3183255 -7.6376166 -19.57216 0.14647913 7.618013 0.6848698 -2.9617746 11.174087 20.320051 0.2888974 11.411742 11.189463 18.932232 -3.6136084 2.7186618 0.5764595 -7.985686 -13.452871 4.7887163 -12.332488 12.924044 16.301771 -7.6044993 -0.14955872 7.538438 2.5103524 4.8742456 4.8494744 1.6847003 9.582548 -21.418715 8.8383255 -1.172883 2.132611 -18.875565 8.799388 5.548079 7.4895115 -9.2883005 -10.576222 -1.2454566 8.970603 2.7982202 -4.7570615 11.510198 7.4304633 16.186287 -9.189132 -4.862851 -3.3518949 6.357241 5.5017686 -6.077102 0.57410216 14.312479 -3.306956 3.7557864 1.9211099 10.635092 8.402694 -12.621702 -3.9328933 0.17896846 -4.0215616 -0.7533865 1.1756512 6.416562 20.97863 -17.849653 -5.988243 -11.717822 -1.9980452 13.6649065 -3.6156945 -2.5310748 2.9939666 12.815393 13.466091 15.695036 -0.9648226 -26.167706 -1.413812 10.699484 -19.924145 29.478163 16.030436 -5.368847 19.594322 13.046891 2.994348 -18.947306 19.85268 28.149519 0.4802912 6.3108706 -0.15872034 28.97555 16.227116 -1.5375687 -5.6908665 4.2388716 17.482756 28.921259 -23.51119 -7.020165 25.56976 -23.248568 4.596731 16.462334 -0.15342352 -24.687159 4.342653 -6.5909953 6.4690375 22.125566 20.759266 23.70182 -12.118754 -14.93884 1.1054606 -21.811295 -9.710868 7.4416723 -12.284981 33.00543 10.958747 -15.796867 -2.908204 5.966076 12.586627 14.043212 -6.6126394 1.2996837 -6.143243 26.16471 10.974764 -2.7219415 -4.78823 2.2416248 -4.4408636 -8.852939 -1.0909882 16.073202 2.049908 -2.7346056 -4.6270227 3.7208354 -1.6870025 17.657978 11.980972 4.9374924 -5.967518 -4.9944406 8.159623 3.6083882 -3.420377 -3.152166 -3.3080063 -8.7633505 -10.117315 12.533356 16.166983 2.7725465 3.814166 2.89716 -3.2602732 13.28898 14.248057 6.6556478 4.660127 -0.18944147 4.813687 2.0890825 12.656489 -7.3437147 7.9981985 13.490926 -1.597951 -3.9578698 -7.9300737 -8.136865 9.477855 -16.56866 -10.410477 -6.7454805 3.8606474 1.1242018 -1.3925341 0.38606375 13.469198 -7.535633 -4.8543644 -0.4848699 1.5918663 17.036163 -3.6635711 -4.643457 -6.0457354 5.949124 0.95786345 -1.811791 -4.8174458 13.1109085 -3.636481 0.1791228 -9.356173 -4.6443286 -2.198605 15.471864 9.136495 4.3568053 1.9560535 -3.6424823 8.18928 5.0398984 -21.019638 -4.3561444 -1.3673625 -3.3814473 -10.628108 -4.232115 -2.786097 5.421565 -3.5713933 10.0629835 3.2665067 9.230705 -7.8043942 0.61688703 6.78806 12.379032 -1.6140122 23.845669 5.7876077 -4.3908424 -14.141219 -1.3109484 2.1349895 0.8670871 -5.98927 -6.8928213 1.6946237 13.2331705 -11.075414 -0.007589869 -6.21015 9.5445795 -6.0679555 15.175692 -6.2440085 15.971964 -7.5811625 1.3496153 -18.671171 -3.1828823 7.6471744 8.392796 7.3724256	(3R)-3-carboxy-3-hydroxypropanoyl-CoA is a (3R)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of (3R)-3-carboxy-3-hydroxypropanoic acid. It derives from a (R)-malic acid. It is a conjugate acid of a (3R)-3-carboxy-3-hydroxypropanoyl-CoA(5-).
91666423	3.9519153 7.590772 4.359708 -14.09237 3.0741258 -8.576778 -5.2928085 9.635392 -10.817575 6.554668 10.67338 -14.777629 2.171879 -5.572236 -3.0024707 -7.197432 -2.3531156 9.09187 -16.124542 -0.8612728 -9.9150915 -7.0999327 -0.037781388 -22.734667 -4.0731106 13.83373 2.1927505 13.814204 -9.864558 -10.365405 2.6401386 -9.474244 -2.1943734 10.46889 12.867156 11.035971 -9.079176 23.6666 -4.529404 12.843609 -3.3392687 -17.0987 -1.2071129 -3.580738 -17.01982 0.48523134 -4.7044883 6.8923864 -1.9103464 12.59868 12.060899 7.086883 10.950386 9.697957 8.192683 -12.56704 3.7857063 -0.7952305 1.1351926 -6.147279 -2.8287191 -18.848959 3.887644 21.99828 10.16046 1.4033506 -0.32975617 -2.4967718 4.6747036 -4.2403216 -0.60966367 -3.1829734 -8.027117 9.485108 -4.466703 1.3718317 -1.810287 10.212335 2.6902008 2.13497 -12.951168 -3.069449 1.4620478 13.396473 4.4537034 -1.5431657 6.4205227 5.333339 21.874376 -9.973169 4.8179097 10.437037 9.718001 -2.2241926 2.1484966 -0.6542828 1.3990108 1.0544379 8.167713 13.229491 9.111884 8.58303 -9.257765 -1.8533832 -13.756159 8.233233 1.4637121 4.772634 6.5296454 15.456107 -9.336783 8.601914 -14.639163 -3.9155822 2.614563 -2.7456048 -4.494963 8.317088 10.836186 17.43241 20.187016 7.3719583 -11.104098 -0.4915395 7.5036407 -25.210514 12.502832 20.130398 0.717162 11.385807 20.097492 -11.046082 -7.115917 8.162056 12.351806 -5.903753 6.8006015 4.1231437 24.415007 -1.3217176 -11.81572 1.8460127 2.7127104 9.435442 19.297203 -26.71137 -8.673933 18.708622 -15.174732 2.183072 4.6219883 -0.6730082 -12.738735 6.161594 -8.786687 5.452683 9.76144 17.654222 25.953749 -1.8958725 -17.867725 3.8871999 -10.051324 -13.225829 13.725266 2.5484152 10.463438 15.353691 -8.024305 13.291731 6.441109 15.976305 -2.259306 1.3069866 -4.9540744 -0.9573965 24.569958 10.893481 -22.591272 -23.634018 1.8372902 2.441066 -8.325247 4.0432043 13.383197 8.075517 -2.7838395 0.48282415 9.981717 16.26256 4.2390757 22.048473 -5.798842 -1.9157096 -0.12808701 3.522882 2.128876 12.174766 9.441043 2.690501 -9.976495 -1.198306 6.488274 5.8441577 3.467396 -13.875237 0.74349993 0.3037023 0.6630138 0.8015159 -6.543786 -0.9568136 9.348192 -15.826935 0.6211339 -1.0199592 -12.14925 -3.6813161 14.793646 -7.312123 -5.980884 11.425636 -8.565882 8.804393 -31.17042 4.226822 -9.542948 0.65915865 -12.092881 13.645031 0.2068117 2.3964505 -9.962238 -7.626889 2.3373039 0.09399818 18.767351 1.0272142 -8.612371 1.075296 -1.7819618 -5.9782085 6.1309776 -4.6019907 7.1314945 7.06419 3.2680094 -5.090234 -7.693861 14.9607115 11.572199 -1.1496319 -1.6290015 4.878662 3.1361017 -7.2839494 11.846041 -12.5476885 -12.317641 -7.3869767 3.4705799 -10.417194 -2.0338087 -6.883593 9.525759 0.3350972 2.4826045 -10.319895 14.8772135 -6.300182 -8.762681 -7.0285053 0.7662785 3.662096 2.089229 19.826998 -7.3389506 -6.521253 12.784711 -7.325647 -9.932182 0.22377673 -4.6270275 -3.2276115 16.677635 7.71005 2.0575728 -1.2480817 12.616555 10.718247 14.76663 3.8466432 11.444584 -1.5607809 5.9018717 -13.07948 8.982239 0.070573516 7.3635354 8.809388	N-(11Z)-icosenoylsphinganine is an N-icosenoylsphinganine in which the double bond is located at position 11 (the Z-geoisomer). It is a N-icosenoylsphinganine and a Cer(d38:1). It derives from an (11Z)-icos-11-enoic acid.
196305	-0.34708744 3.3328516 -1.4507072 -5.6815524 1.6468984 -7.294984 -1.4069337 4.9942207 -3.2944818 1.7103158 1.9965785 -7.8620744 -0.76939136 -3.9412816 -3.8186631 -4.03341 -1.2389686 -0.73518825 -7.6016154 2.3225887 -5.2527647 -4.7396946 -3.2739391 -6.407681 -1.5369954 3.7947602 1.9475424 2.6360326 -3.6157677 -6.1031775 0.07748296 -2.8382285 1.5098679 5.9905887 3.0044656 3.0363653 -3.6580882 5.183352 0.893701 7.552421 -2.4891124 -1.4423537 -1.8400862 -0.9109745 -9.502858 0.53782654 -2.4187348 3.800159 -2.7634683 5.2137184 2.5607138 1.9029452 0.62781197 3.7892904 3.343351 -1.2169034 3.3379605 -0.4839281 -0.2555684 -3.6866357 -1.1964216 -3.820483 6.198085 4.6892686 -3.9562166 3.8573878 3.605379 2.6160903 -0.302612 1.800858 1.8187448 4.123545 -6.4078116 0.72516775 -3.6103535 -0.6616162 -2.6022062 0.8740861 1.3128769 5.958288 -6.9818807 -3.9533517 -2.8112123 5.6284814 4.399942 -2.550523 0.86881924 4.593091 5.290767 -0.011352047 -1.4168733 2.2358518 -1.1594576 3.2418447 -1.7393489 0.31452414 0.53748524 -1.9099802 -1.7941079 3.2870579 3.2428796 3.139124 -3.3937194 -2.953586 -1.4892284 -1.6686196 -0.22310734 0.46401954 0.08783798 4.59609 -4.17864 -1.3726546 -5.4262824 0.90582913 1.8118021 -2.3220382 2.8493211 3.2159107 2.8225226 5.709407 3.2616782 0.5523101 -5.8513117 -0.360757 1.1617792 -5.6455836 7.3073807 8.049128 -0.48822632 1.7277732 9.146754 -0.73478 -3.501187 5.575165 5.3460875 -1.8632079 -1.5464303 0.8951336 11.380237 -0.4749614 -1.5101408 -1.5456035 2.0378234 5.308378 8.008396 -8.592357 -3.8703492 6.86532 -6.7663064 1.0839143 2.9920976 0.2541654 -3.6531458 1.838887 -1.5955931 1.8219287 7.83805 4.9383583 6.8457956 -1.9411266 -7.6862173 0.09584199 -3.0736716 -5.544539 2.532802 -5.1149874 8.907118 4.019238 -3.527531 1.0637199 -1.1838894 4.3465405 1.7636046 0.1317081 0.0051676827 -3.2481332 10.665569 6.4542756 -8.735619 -11.047574 4.467123 -2.096409 -4.86814 0.91228545 6.308299 4.115611 -1.8820822 -0.44536808 4.5636377 4.9945965 7.1648293 7.0397058 1.0746365 -3.7643194 -3.8724751 2.2444015 1.7914908 4.1608353 2.3517964 -1.5027449 -6.2829084 -3.246544 1.9483603 3.5218606 0.04786086 -3.180504 3.1777666 2.641676 3.2102153 3.2359169 0.26685357 1.3188697 0.78744036 -2.931498 2.5666645 1.764501 -5.837734 -1.1144489 4.585732 0.080848485 -0.5123271 2.9387782 -4.2954516 3.7715492 -10.570843 0.5462649 -4.3891973 0.5704383 -6.3235874 4.852118 -0.54244345 2.4171226 -7.1827044 -2.8561287 1.6989306 3.5365067 6.786744 -0.79909426 -0.353276 -0.09984891 1.8633273 0.9156894 -0.2970593 0.16409253 1.7135696 -3.5013843 0.25914955 -0.89111257 -2.6984248 2.7240024 6.5920167 1.1988578 -2.3283365 3.9579077 -1.5354862 1.4158212 6.128339 -5.818567 0.8603609 -1.6845978 1.2701418 -5.885335 -0.33588636 -0.73817873 4.122657 0.49064714 3.995395 2.1383512 5.7174244 -3.2097414 -4.2966595 1.0165251 3.7041662 2.9539917 4.621206 1.4618514 -1.6888031 -1.200356 -0.9144089 -1.6904564 -4.3215084 -1.9300259 0.06565367 -0.71206146 6.178764 -1.5844415 1.0460588 1.0750533 3.0712497 -1.4424822 8.718762 -1.7125881 4.1751685 -1.9532645 -0.6203848 -6.744205 2.916125 0.91568637 3.533281 4.3180795	Lys-Gln is a dipeptide composed of L-lysine and L-glutamine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-lysine and a L-glutamine.
22295472	2.616003 4.5598593 -2.3455462 -1.2354541 -1.4959948 -5.4527183 -4.966984 0.18130323 0.7787616 4.9045405 5.6217494 -5.491153 -0.19193478 11.235273 3.405913 1.3568052 7.7832837 -0.37905186 -8.583668 5.6653633 -4.4898973 -5.9517646 -4.4135046 -3.763867 -3.3779552 1.6790683 0.17332071 10.94003 -0.39999098 -3.2076743 0.7040877 0.61403 1.6966172 4.86777 6.10982 0.020021066 -0.4049666 3.0896199 -2.9034119 -0.9797824 -5.222706 1.9759527 7.1233034 -2.4161952 0.7654849 -3.7831528 4.3404555 -2.3914032 -1.2606943 5.1556993 4.958148 -3.0639415 3.7253113 0.05618518 0.9853864 4.570762 -2.9237142 2.2817514 -2.1406693 0.9062586 0.96441615 -2.016525 -4.0957813 5.34302 -2.1217685 -2.104588 0.93263316 4.298798 0.16705185 -1.2937108 -1.6266165 2.6732306 -1.9503962 -0.022443078 2.5871952 -5.6202188 -4.851689 8.925308 5.793169 4.8445272 -0.69371116 -3.416083 -0.116925016 4.007176 0.97461146 -5.1075144 2.5031621 -3.8937984 10.144749 -4.951151 2.6709442 -3.8620248 -3.2144802 1.6179404 -1.8700165 2.3842316 -0.2967655 1.0527067 -4.817154 -1.6892037 0.24377781 -8.266296 -8.33086 -0.20475978 7.696441 2.4737833 -5.0283675 -6.496731 -2.8281667 4.8628182 -6.5266566 -0.33217424 3.6862128 -1.6520532 7.301171 -6.2336044 1.4298427 -0.8027903 3.880141 6.239093 2.325746 1.614181 -4.8886333 -3.2294009 8.554341 -8.611263 7.3558574 4.267423 -3.421105 5.380626 2.4733646 1.7264564 -8.386267 1.0992665 8.857887 4.7233167 3.3778157 0.6941669 4.6998353 7.460066 -4.771868 -0.08084667 0.4603657 4.205083 4.0682664 -2.8882637 -4.4871554 2.8748455 -5.1038175 1.3284059 2.1220481 -2.2482598 -8.386251 1.1051702 0.9121785 -0.68370056 6.358925 1.4428196 2.6013787 -5.60564 -4.9458575 1.0032015 -5.8584437 -2.3821146 -4.374189 -2.0746872 8.74599 2.4634361 -4.036885 -4.2628703 -1.5622257 1.4644374 3.57057 -0.2523554 -0.8911947 -2.963523 0.57763124 5.0610886 -2.3236587 4.745472 0.7569441 2.8276906 -7.5854154 -1.2383796 4.024839 -1.8335559 -2.7481656 -0.11111016 0.36887807 1.6990284 5.9974694 2.349557 3.4255855 -2.7202854 -1.5912794 1.4744247 4.9582286 -1.2231835 0.66326046 2.1967921 4.135279 -3.9734175 3.9518974 4.4990625 3.3999894 3.4444134 0.7562194 -1.3159665 2.4772081 4.366849 0.49574667 2.3765013 -2.131365 -2.8602746 3.1038787 2.947734 0.023224812 -2.045852 -1.8073925 -1.0382068 3.8249803 -8.27183 -4.322885 -0.41660663 -1.5600122 -5.457884 0.5590458 -1.1648449 0.4767989 -0.15742663 1.509211 2.6770785 4.837325 -0.79913634 -1.4739435 2.3573651 1.3385987 1.3485948 -0.0055256896 -5.234779 -3.6730292 -4.7143726 -4.8334723 2.069432 -3.3001645 -1.9964372 2.0762227 2.8911676 -1.398399 -3.0290048 2.550966 4.154432 -1.1503848 2.2132604 -1.4026375 4.1974196 5.004225 -5.1779675 0.41824704 -0.7721854 -4.484517 -0.6671804 -5.0587707 1.4825355 -8.157313 -4.0038376 0.07279375 -1.301626 2.8290982 1.9737169 0.18160005 -2.0830052 -2.4127793 8.398075 7.993102 -2.7333364 0.802829 0.89076394 -1.2228363 -4.602813 -8.546951 -6.830796 -1.048691 3.455965 2.2994475 -7.108637 -5.1024184 -1.697332 8.410387 2.9160933 -0.82684475 -1.610011 10.108523 0.65351737 -0.8929594 -6.853722 3.250114 -3.7888842 1.1569756 4.6554103	6beta-hydroxyestrone is a 3-hydroxy steroid that is estrone substituted by a beta-hydroxy group at position 6. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 6beta-hydroxy steroid, a 17-oxo steroid, a 3-hydroxy steroid and a member of phenols. It derives from an estrone. It derives from a hydride of an estrane.
14332	-2.7287688 1.4917465 -0.36969113 -1.3519096 -1.0357281 -4.598999 -2.9622738 0.1386869 -0.2969741 0.4089576 4.2591095 -4.999144 0.1276957 6.498392 3.8447573 0.12797865 2.080764 -0.39341548 -5.9621024 4.5246696 -1.7105162 -2.5261815 1.059311 -4.1649456 -0.906074 -0.34568664 -1.3386644 4.680792 -1.920427 -2.4568648 1.0399216 -0.75138927 2.527596 4.149673 -0.095712475 3.4269056 -0.17413303 1.9802442 0.9030334 -0.36099902 -1.3686548 3.419956 -1.3107111 -4.425008 1.9654137 -3.3982067 3.6593676 -3.022456 1.0980456 3.2168262 4.2178288 -1.9208324 1.9178389 2.2834716 0.9470178 0.7685773 -2.5575204 -2.1310542 -2.0555363 -1.3271937 -1.3973607 -1.9563075 -2.0880313 2.7006123 -0.29666907 -1.6567731 1.1246274 -0.43172705 0.58964384 2.226206 1.9735221 0.7179898 -1.472284 1.0601083 -2.215302 -1.8592397 -5.127349 4.665388 3.1167111 4.375463 0.17246751 -3.1175385 -0.5353847 0.02145075 1.3077824 -1.2198166 -2.2481303 -1.6774387 5.7425804 -0.95704085 -2.0221198 -2.2748058 0.9461029 1.0956657 2.3846412 0.43131313 2.0913124 -0.6057867 -1.4956025 -0.5372082 -0.6351115 -3.583909 -3.3898263 -1.3799602 0.7484307 1.6047443 -0.24432415 -5.2637205 0.37578243 2.3997378 -0.9677893 -2.027396 -3.0771923 -0.8618212 3.0099747 -1.1995506 1.6500894 1.0172824 0.8980907 1.9658082 2.2815008 -0.72918534 -1.0678258 -0.70478636 4.123692 -4.2519794 4.4324045 2.663283 -2.5300267 0.8978937 1.9282569 1.2298801 -5.1861157 1.0347464 4.6286125 3.116787 -1.1214591 -0.44500196 2.9591503 4.059005 -3.0712175 -0.41415015 -2.4281414 0.47189957 5.589714 -5.5963607 -1.4883134 0.16729815 -2.3416345 2.5203993 3.9262948 -1.742188 -6.616801 1.6477306 0.10132391 2.3123815 4.0591846 0.053766802 2.5541773 -4.094799 -3.475038 -0.5579995 -0.8848176 -0.90352184 5.0085206 -3.2798576 5.3439326 3.6230507 -3.2647617 -1.4250935 1.9224796 0.48549554 2.841776 -0.699071 1.6623669 -1.7124699 2.9412458 2.7833905 -2.4289095 0.011272684 2.6180987 0.17358913 -4.038006 -1.3877364 2.5134122 -1.1353198 -4.2957635 1.9446698 -0.12820476 1.0540528 2.116452 -1.6852962 1.5352757 -0.22992754 -2.750637 -1.3354025 2.2404115 -1.514978 0.1949084 -0.98283577 -0.0310883 -2.0624044 1.0140924 2.1313655 -0.9544085 0.30333206 -0.2548323 -0.3203758 2.3181167 2.5081956 -1.7710778 2.9075878 0.37440598 -0.91599274 3.5738785 0.38567322 -1.6638592 2.599412 1.6166301 -1.2824285 2.3512192 -3.0266337 -4.6229715 -0.03796467 -3.6731582 -0.4402904 3.1007588 -0.075207114 0.066026255 -2.3612351 1.7177496 6.2483397 -0.31404126 -3.1860585 -0.98420393 0.71703905 -1.2652408 -0.03973204 -0.39764982 -0.8322753 0.23481497 -1.3430166 -1.3005273 0.18505554 -0.9386375 -2.0129116 2.8805091 -0.116985634 -2.0005155 -0.041208856 0.45702234 2.5568745 3.421126 -0.28968358 -2.3443477 0.057194922 1.0496695 -2.2418091 1.2087234 -2.9554853 -1.6404126 -3.01998 -3.1344461 1.8392775 -3.8643434 -0.21082348 -0.9362802 0.6486173 -0.34160742 1.2059461 0.625691 -2.3665557 1.4036645 5.302082 5.7040973 -2.2213929 1.638762 2.4827013 1.1086652 -0.30175635 -5.066741 -2.9287515 -3.5151765 3.467666 3.6117964 -2.3431633 2.8588784 -0.3804351 2.4771357 -0.5853492 1.6014788 0.399725 4.734054 -2.169332 1.1350013 -2.983304 -0.2718691 -1.0693504 1.7089815 4.7322755	3,5-dimethoxybenzoic acid is a methoxybenzoic acid that is benzoic acid which is substituted by methoxy groups at positions 3 and 5. It has a role as a plant metabolite. It is a conjugate acid of a 3,5-dimethoxybenzoate.
137333726	1.0075266 3.383765 -4.3289924 -9.365274 -8.812416 -3.0805695 -4.246706 4.6901975 -0.27951184 6.446009 7.50194 -7.488392 5.060825 7.945925 2.96416 -8.472152 6.251703 -1.242025 -13.296987 -4.588677 1.6292013 -9.230909 -4.250627 -6.834701 -3.2512963 -2.6320016 2.5987036 15.015685 -4.8470154 -8.863265 -2.0647173 -2.2536595 1.6376038 3.6562572 7.980217 6.67362 -2.000816 5.028789 0.2875027 1.5469954 3.863882 -1.4749246 1.981225 -10.776781 -5.2076645 2.3070755 1.0160968 -0.04898839 -0.9547375 4.473219 9.146953 -5.316961 6.6769247 10.705796 3.7668688 -0.06041392 -3.044644 -5.1151385 -2.1383514 -3.9939418 5.1387925 -4.99657 -3.3904476 7.369949 -5.870796 3.6892667 5.2138734 2.3677857 3.1018908 1.2343802 5.612259 1.8634794 -11.574141 -2.1632416 -3.654597 -1.6200982 -6.282682 4.507596 7.1364484 2.3117456 -3.8646953 -2.6612067 -2.36171 5.80552 2.1437507 -0.5454973 0.31377766 -2.2046435 6.3349214 -3.6526334 -3.3402767 3.1167247 5.896949 -0.16791683 -1.901775 3.4423618 6.0354643 2.2422466 -0.8046503 -1.2075361 2.9657066 -8.719618 -9.352775 -3.691774 -2.0201309 2.9203105 0.31845677 -4.472605 2.972752 2.5608766 -3.3663127 2.5505137 -10.246133 -4.4713016 1.7147697 -2.7843573 -0.9532011 -0.059434354 4.7556186 12.330454 8.016921 -0.9531266 5.38778 2.012592 2.535201 -13.802159 9.626337 5.9170794 -0.6110847 7.232392 7.2355766 -1.7181847 -10.731329 3.3227756 11.110674 1.650817 1.1545055 3.33151 17.844854 11.684477 -6.8234377 -2.274429 -5.980907 5.4995337 7.134026 -18.698217 -3.831512 3.4474294 -10.088655 -0.45957714 -4.0793753 -1.8457907 -19.687073 4.7343154 4.2231207 -3.9408913 6.8005424 9.328638 9.727449 -6.998221 -10.62171 5.1481104 -1.7400568 -8.093586 3.471382 -3.1855316 4.560289 9.5062685 -7.625292 0.7322129 2.7436652 9.152863 0.8305161 2.4908442 -5.5278416 -4.241719 9.667607 9.767805 -2.2391136 -2.9943366 1.4336332 -0.071453534 -9.46242 -3.062476 3.6758456 -1.1053783 -10.422159 6.6904564 1.0767869 2.2630687 3.8145833 11.380024 2.8161805 -2.4996288 -0.5802498 -0.7677161 8.393573 -1.9956903 1.671138 3.065613 -2.8984754 -3.009404 2.6583383 7.931874 -2.895649 -0.97101736 5.4951205 -5.5008965 5.588193 2.0220857 -4.570881 6.250208 1.3219644 -6.939096 6.5865836 -3.106246 1.7659419 0.8657157 5.72346 0.656383 1.1859452 3.623598 -7.6117783 4.0130525 -11.708902 2.6261048 2.596933 -0.89882153 0.28296286 -1.1389521 3.025661 5.3045225 -1.8367498 -8.047113 3.6703358 0.04732702 2.15703 -6.242485 -2.1389878 -7.751977 -0.27635238 1.9707699 -3.7858443 -2.248285 -2.891635 -1.2268819 2.2267733 3.521336 -3.774413 3.3813267 3.716498 1.3146908 -0.3826847 1.1675123 0.3190161 -1.6084511 5.760271 -3.6320002 0.89861286 -6.156246 -0.44717383 -10.915931 -5.390582 1.3706887 -2.9219224 7.277058 3.0253978 4.7169795 2.334276 -2.3055775 -1.6826887 -1.8935882 5.1785874 10.585126 1.098746 2.2905774 2.5836973 6.5889883 2.506637 -2.5806766 -13.379265 5.4524 -6.4734497 0.37801766 6.027095 -3.3739357 -1.7439135 1.3963586 10.679981 5.7430563 8.743699 4.2743974 8.279162 1.18279 -0.9547401 -9.356148 3.4274015 4.5719795 3.2831254 5.2564497	(3R)-farnesyl-2,3,5-trimethyl-6-oxido-4-oxocyclohexa-1,5-diene-1-carboxylate is an oxo monocarboxylic acid anion that is the a dianion resulting from the carboxy group and the beta-keto-enol group of 3-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid; major species at pH 7.3. It is a conjugate base of a (3R)-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid.
86289840	0.9461171 3.8137896 0.13948777 -7.1238728 0.91727453 -6.0514674 -1.2305125 5.619028 -4.772931 2.5206993 3.1517644 -10.027551 -0.5994641 -2.4493725 -1.8599782 -3.1160343 -2.4571588 3.3764534 -9.338111 0.80181533 -6.483888 -5.324688 -0.3340044 -12.844225 -2.8014574 6.570957 1.3738222 8.193539 -5.4269657 -5.1405 1.1786375 -4.5401645 -1.4900268 6.3960805 6.339369 6.7490063 -5.274647 12.70366 -3.592086 7.4188023 -3.2390242 -7.0956783 -1.1791978 -1.5622228 -10.04482 -0.35408783 -2.5052948 3.4103093 -0.45615146 7.9167814 6.2851944 4.0144396 4.922203 4.9159575 4.4023333 -5.9371057 2.8898175 0.04860674 1.3219081 -3.813361 -1.4873203 -11.721784 3.2842662 11.963608 4.511428 0.4123581 1.0129589 -0.7223263 1.7651687 -1.3525572 0.48159975 0.27733934 -4.7852883 5.9553924 -2.8596642 0.06560607 -1.0926006 5.491521 1.7294881 2.8199596 -7.7592635 -2.1703174 0.5911215 6.332614 3.0225596 -3.2997801 3.7240717 3.49541 11.971204 -4.3098865 1.0015315 4.8003583 4.2317877 -0.804289 1.0206897 0.48170346 -0.23951872 -0.62307143 2.8075893 6.6173606 5.503542 3.7498734 -5.613792 -2.916792 -6.470045 3.9903283 -1.3522986 3.7966375 2.1582296 7.9425178 -4.922306 3.5628057 -7.953346 -1.1758012 1.3328881 -2.2248945 -1.1647129 4.7804656 4.9368615 9.121335 9.035243 4.6901546 -7.7314963 -0.45723984 1.7955977 -11.213132 6.8342075 10.830906 -1.6358964 3.508826 11.236622 -5.649626 -4.5186152 3.1707082 6.0557237 -3.897759 2.6514482 3.1110969 14.114462 -2.258174 -7.412268 0.48372966 -0.37170547 5.7560296 10.623904 -14.549592 -4.5138626 8.953038 -6.920497 1.7366431 2.8527615 -1.5373477 -7.829522 3.9504523 -4.058478 3.358037 6.8159785 10.004014 12.456477 -0.21696708 -8.808687 2.1395535 -4.309705 -7.57331 5.865451 0.43025908 7.3793144 7.455866 -3.3488946 6.1082144 2.1894307 8.668147 -0.3029243 0.3168627 -2.8901474 -0.96611077 13.007437 5.9391823 -12.043515 -13.630798 1.6941857 -0.046337813 -5.9146495 1.6331048 7.176817 4.997968 -3.254791 1.2518518 6.3305306 9.525894 3.8288329 12.207803 -3.149535 -1.2238097 -0.75517476 1.859091 1.7211982 6.3807287 4.888804 0.72071666 -6.5970116 -0.1990262 3.291149 4.014288 2.0792265 -7.867597 1.2554902 -0.20034581 1.59201 1.1804696 -1.3717142 -0.48955467 3.5685594 -7.660037 0.07007021 -1.1939596 -7.403597 -1.2741069 8.259206 -4.237997 -3.348107 5.4241796 -3.7586083 5.1137853 -17.475306 1.495161 -4.97664 2.5230627 -6.6968994 8.108651 0.301136 2.6727808 -5.5464516 -4.402973 2.2350776 -0.8335248 9.942454 0.7774902 -4.5104933 0.07303457 -1.4438554 -2.262619 3.0047526 -2.408815 5.547299 2.709203 0.47538054 -2.8674269 -4.956855 5.216046 6.842024 -0.11505012 -1.6697856 3.80255 -0.3219748 -2.9694483 6.7574425 -6.7675376 -5.6100006 -2.0556471 1.3819841 -6.0989227 0.1522815 -3.4176297 4.539936 1.272315 2.2525258 -6.4698243 7.1734624 -3.7559652 -3.973047 -3.5755196 0.020340502 2.4828773 3.2925186 9.564682 -3.9468794 -4.392419 5.0391073 -4.7198253 -6.38762 -0.5913815 -1.3146353 -1.5911919 8.470455 2.3997576 0.17770597 0.64838403 6.2439384 3.8763752 7.716847 1.5772465 6.450193 -2.552681 1.0187143 -9.850598 4.4301753 -0.48343685 4.925424 5.607524	(3R,19R)-19-dihydroxyicosanoic acid is an (omega-1)-hydroxy fatty acid that is (19R)-19-hydroxyicosanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (19R)-19-hydroxyicosanoic acid.
23252995	5.8381996 4.6826196 -1.7414374 -2.78652 -4.514147 1.0856664 -4.898237 0.5403936 -3.1691186 9.006924 8.801315 -5.595228 1.1407793 9.706914 2.0522692 -1.2035604 12.603267 -2.267006 -6.1706023 1.671032 -2.361905 -6.0416865 -6.75524 -1.2252485 -6.644612 1.2038357 0.7034816 13.492665 -0.27053034 -4.0233445 0.879601 1.3880109 -2.7557516 3.7414298 10.256042 -1.0521611 -0.65799075 2.9679708 -2.2501984 -0.49378484 -2.4002404 -0.5069436 9.241569 -3.8020313 -1.9889414 -1.8036975 0.012449712 -1.9733758 -1.5804834 2.364347 5.4032598 -3.7632816 3.444612 2.5699751 1.4331818 7.0284085 -1.1512306 5.5854983 -0.41492173 -0.55021125 5.475089 -4.1384006 -3.4622147 11.027889 -1.5263071 -0.4116553 2.5649178 1.9965733 4.3914275 -4.3383627 -1.115509 0.7569147 -5.9010725 -1.8588786 3.2038386 -2.1188018 -1.5386497 8.444671 4.239656 3.0592906 -4.3814034 -0.3570039 -0.7190348 7.850817 2.822024 -2.5441608 0.61033976 -5.4188924 9.0147915 -3.9023168 1.765298 1.352381 -1.0589178 2.7158911 -2.0771997 2.8737414 -0.72248024 1.2054249 -2.7765622 -1.1822312 3.496661 -8.483399 -5.145635 0.81298554 1.2992871 5.342146 -4.6667814 -6.2363844 -0.931161 6.353664 -4.865049 3.1712193 -1.7256093 -1.4130781 1.9784207 -4.8924103 -2.0470026 -2.6726687 5.7794952 7.778471 2.2318265 2.8209085 0.83981055 -1.4466739 6.073068 -9.353391 5.695694 0.3805166 -1.9792638 6.071756 0.8400658 -1.9844389 -9.029063 1.983177 6.3167567 1.6781092 2.2031274 3.1461868 9.391183 6.22814 -4.501676 -1.8447521 1.5007349 6.033272 1.0540079 -7.275489 -4.8564377 4.9471307 -6.218472 -0.552981 -7.0062943 -0.76857555 -8.010277 4.3297668 5.5910716 -3.6018784 1.1925398 6.5316267 7.297203 -5.1795096 -3.5406394 4.0638103 -3.2726939 -5.227345 -7.061235 1.5469329 3.7914257 4.0875573 -2.9203033 -2.2856555 -1.7257152 4.945009 -1.5926902 0.51466274 -2.6996 -3.453782 -0.018153429 4.322138 -0.90026045 2.0904124 -0.7519488 3.2493663 -4.256044 -0.31333387 6.6567445 -1.3712238 -7.3660955 0.2649947 1.8056145 1.6030381 7.046248 5.411885 3.5228753 -5.328706 1.6927072 2.2478967 7.325335 -1.768939 3.2804968 3.9376633 2.7215478 0.9243983 4.782185 6.180692 -0.18542796 -0.22858551 4.081677 -2.7064779 2.132626 2.8799305 -0.46152502 1.568309 -2.3827796 -6.880327 4.2440557 -0.5824596 1.7105682 -5.3978376 2.1521742 2.5437603 4.766973 0.66205776 -4.417698 0.38547072 -4.487076 -2.5763476 -3.149407 0.10639684 -0.99112964 4.9189453 -1.5413042 -0.96336246 3.5057907 -5.222052 2.3900557 2.5217946 4.0429316 -2.7436216 -1.9528404 -9.598744 -3.0126 0.6291865 -2.688691 -1.2026938 -6.1138043 -0.10665785 -0.5724993 3.617957 -3.2003684 -0.75334454 2.0474687 2.7061982 -1.6344985 0.9382231 2.3520584 5.5119324 6.4192696 -4.5509973 0.34174037 -2.3294005 -6.4250703 0.42637938 -6.1122622 -2.717906 -5.943779 -0.68611264 3.6940904 -0.066782564 5.204695 -1.1086533 -3.6517444 -1.1797802 -1.1653563 6.722585 1.2853657 -1.8078712 -0.85609865 4.2850037 -0.5878905 -6.30889 -11.959086 -0.7530496 -3.4845624 -0.14956897 -0.8226539 -4.2535605 -8.816584 -1.5649185 7.828932 3.9543333 3.2679644 -0.19838436 8.666071 5.80967 -3.3105671 -8.278709 2.256687 -1.2438939 -0.70038426 5.748999	(12E)-labda-8(17),12,14-triene is a diterpene derived from labdane by dehydrogenation across the C(8)-C(17), C(12)-C(13) and C(14)-C(15) bonds. It derives from a hydride of a labdane.
12310249	-3.292076 3.9022067 0.8332964 -2.487347 -1.0756307 -5.984702 -4.3921747 -0.25582212 -1.8786654 0.7736753 5.684457 -6.0093727 -0.25712276 6.3067846 2.9201968 0.8567386 0.42829168 -0.32522637 -9.193841 4.5399065 -3.4849482 -3.4270499 0.18648574 -4.5175953 -0.8384161 0.5696772 -0.37389603 5.007747 -1.4461457 -2.895091 1.7020681 -2.9600353 0.9135573 3.0903637 1.8179063 3.7058077 -0.8585989 2.7681537 -1.2339754 -0.20982344 -2.3628612 0.93198144 -1.0385251 -3.3756561 0.015338153 -2.1431835 3.6859112 -0.70570517 0.09650548 5.4904613 4.315078 0.0021803677 1.959016 1.2994457 0.15417922 0.5914068 -0.6764204 0.39986926 -2.279418 -1.8940628 -2.2956822 -2.7271738 0.8076687 3.9819589 -0.18780008 -1.7092937 2.0290964 -0.060620666 -1.2926726 1.9405549 1.0518486 2.5601826 -0.7577454 1.2011075 -2.2540798 -0.9715116 -4.0348334 5.842537 3.5772846 4.3830156 -1.0846827 -3.3417258 0.2580464 0.15442967 1.5673461 -2.6960084 1.3712442 -0.36379573 8.009884 -0.83554435 -1.3467312 -4.869325 -0.040913343 0.751085 2.472979 3.517092 0.59036285 1.235807 -3.2715654 -0.11580737 1.737089 -2.8597832 -4.8832235 -3.6806233 2.5462115 0.026361495 -1.8350905 -0.27293304 1.1447204 0.32687587 -2.583742 -3.6469946 -3.4103327 -1.3508059 5.2085648 -2.4074032 -0.73352027 0.9473233 1.1561441 2.778412 2.0649426 1.3661232 -5.0018067 -0.38305596 3.9727917 -4.352816 3.6221159 5.441925 -3.2929437 1.0397466 1.9534839 1.7327791 -5.424212 0.9484689 5.95704 1.3462173 -2.0672882 -1.8208427 5.1218033 2.066868 -3.8561163 -0.6120683 -0.1394917 2.5913134 7.721991 -6.192512 -0.9333342 1.5653535 -3.2659833 2.1410844 4.1384974 -1.3255036 -9.182463 2.3215315 -0.5428722 2.5869977 4.6597795 1.9859734 2.7118616 -4.453924 -2.8294997 -0.34384942 -1.4105874 -2.4360647 4.6737814 -1.0612104 7.838765 1.994724 -1.0737495 -0.02639043 0.5386117 2.6115906 3.2801375 -2.0239062 0.015390262 -0.18266016 5.409819 3.55537 -4.035541 -1.8669422 0.9103957 -1.5083876 -5.5353394 -0.17438683 3.256554 -1.0054067 -2.0276468 1.5334111 1.6156912 1.7651213 2.6571157 1.0400475 0.4971063 -1.2220229 -1.8943112 1.2491949 2.7083364 -0.43285304 -0.21117358 -1.0800152 1.8353405 -1.9385134 3.2901654 2.280767 2.5831392 -0.577716 -1.9401225 -0.83867604 2.81091 1.6843731 1.334528 1.9710686 -0.27136895 0.44086856 0.7999444 1.8101939 -2.007854 3.3012705 1.7540072 -2.7057385 1.9995053 -3.6509752 -1.7569777 1.2954521 -5.912236 -1.3698951 2.2279618 0.573718 -1.287419 -0.25144765 2.3821108 5.409185 -0.09556827 -1.434665 0.32180122 -1.3834203 -0.58386445 1.2193915 -2.4116848 -1.9076475 0.15714402 -2.740925 -0.4875744 -1.2341588 3.920508 0.046004616 -0.71971434 -0.8735531 -2.0160174 2.276197 1.8644465 4.026955 2.2446363 1.8810204 -1.5554019 -1.6694736 1.4101002 -3.7254312 -0.302648 -0.75108343 -0.5883224 -3.470061 -1.6424917 1.9863293 -2.4923468 0.39213443 0.3159436 0.6415829 2.4756455 0.4569198 2.3312721 -1.8287268 -2.4749074 2.8554914 7.6018333 1.1745565 1.5443053 0.7167054 1.8489923 0.273708 -4.7675486 -2.7778995 -3.143052 3.9041471 6.3551865 -2.5031376 1.2120929 0.87811667 5.1231594 0.2646544 1.5355031 -0.21627648 6.512777 -4.481862 0.6795898 -4.746988 -1.5200598 -0.95661426 2.3397264 3.327079	(+)-(7S,8S)-guaiacylglycerol is the (-)-(7S,8S)-stereoisomer of guaiacylglycerol. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite.
439246	-0.493317 4.657757 -2.9296994 -2.1501827 1.208664 -8.554049 -4.335917 1.9402483 -2.082303 1.7543064 5.828063 -6.1323204 1.4097369 9.416683 5.1261697 0.033194657 4.8570905 1.3427604 -9.361445 4.5260324 -2.7777512 -6.161508 -0.50972384 -5.399254 1.4778054 0.40019116 0.26242074 7.9312825 -2.0297306 -1.4867406 -0.2539016 -1.6939905 4.1173296 4.161583 0.49708676 2.3659346 1.6817236 1.3776902 -1.2103821 -3.0377665 -2.2550735 2.5855808 2.1284733 -5.1085668 0.9888232 -3.9941454 7.4583387 -3.86414 0.8314864 5.638661 5.449623 0.32249537 3.0960758 2.818132 -2.1531124 2.7971342 -6.5034723 -3.6016557 -2.7513206 -0.5717608 -2.2143304 -1.149311 -2.8504477 1.4916387 -0.67595696 -1.8530793 1.2237079 2.728324 -2.090674 3.328302 2.9300108 0.8046526 0.7175303 0.8607491 -0.45527807 -4.5526185 -6.6316037 9.059184 7.351219 5.5307355 2.0138488 -4.142309 0.22991365 -0.67652005 0.004020773 -2.168596 -0.26311076 -4.541152 8.632081 -3.8023129 -0.40729922 -6.1262193 -1.6691946 0.63839847 0.35314503 1.8924867 0.8992761 1.000321 -5.7405314 -0.34911853 -0.028530061 -7.9790845 -7.7804384 -2.1399467 6.4695907 2.3709075 -1.8445283 -4.1065216 1.8547575 -0.9906812 -4.0583158 -2.9901638 -1.7318789 -1.3811383 7.8326526 -4.98297 2.2139108 -2.463344 2.178824 6.633044 3.1608071 0.21641946 -4.992914 -2.4560263 8.751986 -6.8232493 4.625205 5.3701477 -3.097703 2.700868 2.4253 1.1970166 -7.4191265 -0.7469869 9.957092 5.369666 -0.72508085 -2.5777974 2.3843338 7.2609787 -2.1807096 -1.1719236 -0.6369088 5.107769 8.575477 -5.4325986 -2.0426824 0.57449955 -6.9065213 1.5928807 8.0678005 -3.477567 -12.881746 2.6068006 -2.852646 0.9017588 5.6438317 0.02404277 -1.8224862 -8.102796 -2.3682623 0.5443687 -1.4074006 -3.274714 5.4758964 -2.3054607 10.597582 3.8089442 -2.8026133 -6.7253995 -2.0530431 1.5079492 6.3434 -2.1172316 1.1026291 -2.15128 2.7963488 0.60529166 -3.29 5.09956 4.1886654 -1.3673677 -9.300596 -3.2810957 3.300131 -1.5409923 -4.6332436 1.1687742 -0.49419773 1.6100181 3.9742508 -1.3210273 0.96604246 0.4012995 -7.043806 -0.6744753 5.515299 -2.1295776 -1.421919 -0.8239906 2.521749 -9.515459 2.6256955 3.7357266 0.95677114 0.036459386 -1.4207258 -2.470741 5.1095877 1.8321693 -0.06258084 5.5551248 0.47255814 -2.4053588 3.4877093 1.5664363 -0.3459157 2.24793 -1.3754154 -3.5271964 3.1248627 -8.693422 -5.120982 -1.4873861 -5.284271 -2.19265 4.590497 -2.5033505 0.5296392 -3.3743162 4.4730554 7.3258476 4.23884 -1.3443303 -3.9361782 -0.45669585 -3.0950675 1.2724837 0.5468367 -4.542248 -0.2070168 -6.078825 -6.025657 0.21652752 1.1883047 -2.4587162 1.9709297 -0.1909973 -1.9277679 0.30297384 2.4428184 7.7580857 1.2356265 1.5163374 -3.534968 -0.3032747 3.8548605 -5.4287434 -0.5481353 -4.6396003 -1.5164639 -4.7685943 -5.233958 2.8784792 -8.128487 -0.46514082 0.18091242 0.53976583 0.95264316 4.469154 3.0176282 -2.4029925 -0.031662226 9.361017 8.0190115 -2.3052156 4.0596256 4.760707 1.2267702 -0.24046832 -9.976799 -6.6459913 -4.6388445 6.877159 5.2149606 -5.7532864 1.6962634 -0.8016736 8.603218 1.6714307 -0.14272197 0.1505313 7.3837485 -0.7316436 1.2178429 -5.7713466 4.1225624 -3.9679723 1.9161098 4.7528663	(S)-naringenin is the (S)-enantiomer of naringenin. It has a role as an expectorant and a plant metabolite. It is a naringenin and a (2S)-flavan-4-one. It is a conjugate acid of a (S)-naringenin(1-). It is an enantiomer of a (R)-naringenin.
8343	4.4046326 7.9204535 0.86956596 -7.516188 0.34810427 -6.7299232 -7.614114 4.9060664 -5.464224 3.7513714 7.5489054 -8.838265 2.5518699 0.5699066 -0.8265456 -4.4298635 1.0875995 1.959825 -9.843957 1.6966734 -6.1764374 -2.5593688 1.0362144 -10.044054 -1.901486 -0.4511057 0.23209071 8.464378 -5.629747 -8.076176 0.18150844 -6.1398454 -3.664034 5.972979 5.238908 5.2623634 -1.1612217 8.672084 -0.52082527 4.8925176 -3.6759508 -1.4541503 0.5542283 -6.41568 -7.209879 -2.2145243 0.5896999 2.7778409 -0.81760967 7.4101157 8.581712 2.3955712 3.2435238 6.2997932 1.7560053 -5.232801 1.4636956 -4.030553 -3.6858435 -1.4373369 -2.1237545 -8.029467 2.2133672 10.99042 2.1514933 4.230032 2.5571835 -1.932984 3.4777951 2.8540282 -2.2311616 0.91758263 -6.431699 2.770338 -2.7352934 0.26627636 -5.4795675 8.249527 3.755476 6.394395 -4.0796514 -1.0823961 0.5603635 7.277128 0.91769934 -3.1405458 2.706512 1.9224316 13.84893 -3.7978878 1.8999736 0.5015134 0.7715337 0.7055296 1.0802972 2.6659663 2.3589191 0.22473818 0.4244628 2.2899575 0.3074348 1.697185 -4.964839 -2.4300318 -3.915767 2.3306732 0.18048166 -3.4102647 -1.038771 6.666512 -3.1206744 -3.3023348 -8.9135895 -1.3485489 3.5012913 0.32039315 0.3802575 6.1860414 5.141302 7.0456085 7.1939626 0.60161453 -6.2779455 -1.75373 5.867268 -10.81278 8.300701 10.125846 2.9587698 3.886079 11.723951 -2.497196 -7.980223 7.737899 6.799051 1.532187 -0.8776803 0.37105757 9.472279 3.4680223 -4.7204704 -0.748501 -3.7742062 3.1235528 10.957566 -13.448809 -2.1838067 6.2840867 -5.573842 3.4868786 3.439044 -1.1578496 -10.403484 3.5137482 -1.5960572 -0.07613903 5.997032 6.396654 10.071097 -4.726322 -9.344385 -0.21819969 -5.8577657 -6.373941 6.2345605 -2.693604 11.292822 7.5952682 -9.429045 2.5304766 3.8634336 8.733322 1.7882165 2.7076523 -1.6437038 -1.8031694 11.597879 7.2345567 -10.112774 -11.243696 5.1297 0.99765337 -6.458463 1.7544287 6.7143188 2.8217552 -4.3162165 3.608651 1.9676566 6.0361943 2.9816902 8.295808 -2.0370297 -1.7349427 -1.4030417 -3.1306813 4.0667605 4.9818115 0.8963401 0.93757796 -4.2027593 -5.1444955 1.6845143 6.9481125 0.26330757 -1.4364479 2.3021774 0.24561632 4.1901164 5.254077 -4.2473583 0.72086126 4.134233 -3.9413114 2.5219917 2.4399009 -5.0220337 -2.246164 5.97927 -2.8247 -1.5430946 0.5263144 -8.128945 3.219566 -16.107246 2.1873624 -1.2631719 1.3416822 -2.961904 1.9801257 3.410027 5.9597263 -2.5774934 -5.775146 2.2622387 2.4415867 7.6481404 -0.71071017 -2.831772 -0.6103836 -1.2163491 -0.7974936 3.3488147 -0.3638702 1.7561898 -1.1759737 3.4167483 -0.84919834 -5.4714117 4.28509 5.067472 2.608634 1.1897023 -2.465089 -1.5465628 -2.8542764 4.3416643 -4.5909777 -1.3520677 -4.255762 2.786316 -2.8753233 -4.1559286 -3.469157 2.8355 -0.10244488 -1.0858711 -1.7724209 6.4206123 -0.023693502 1.8243729 -5.7109127 2.3526475 4.681432 7.889824 2.172013 -0.56599516 -0.793179 5.1151633 -1.29305 -5.9613814 -3.422952 -2.8121245 4.804734 8.442571 2.583212 4.6631107 -4.3208804 4.899155 1.7298836 8.954786 4.0703244 9.098599 -4.9595356 3.3619237 -9.003161 1.8559521 -0.5127534 0.24349004 7.6395698	Bis(2-ethylhexyl) phthalate is a phthalate ester that is the bis(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It has a role as an apoptosis inhibitor, an androstane receptor agonist and a plasticiser. It is a phthalate ester and a diester.
54499874	-2.7104998 5.29826 -1.2738639 -4.011012 -0.41871184 -8.818441 -2.9816058 2.3891046 -3.9831378 0.061793774 4.2553234 -6.3913226 1.6340015 2.4362304 1.3325914 -2.4014747 0.07337061 0.6088611 -9.83144 5.8912163 -7.01908 -4.456222 -1.3147651 -5.8727245 -2.3263521 0.17314985 1.2460542 4.2460938 -3.3561463 -4.737395 -0.6985101 -2.7384396 2.4845514 3.6967144 2.1104589 4.993279 0.53911537 3.3655713 -0.7159319 5.837413 -1.8756374 1.0094911 -1.0844277 -2.5082254 -5.4452724 -1.4170413 3.8925939 0.79548264 -2.3392053 4.7731686 5.8684196 2.2754939 1.0647776 3.6437302 1.2787974 -1.7860376 1.3049685 -1.5211246 -2.946704 -2.3470156 -2.5712209 -2.4144943 4.138688 3.530844 -4.9033413 4.2856684 1.4611621 2.0681684 -1.369252 1.8474061 -0.18201587 6.1835737 -4.4859724 -1.4578907 -2.5821688 0.149014 -4.568636 2.0136566 2.6333227 8.96755 -2.556754 -2.0787978 -0.29004622 3.8084466 0.5904293 -2.5490086 2.5097651 1.019111 5.7279077 -0.240578 -1.5819913 -2.779197 -1.9270353 3.0544834 -0.2811228 2.7816017 -0.5609751 0.55233973 -7.8348713 0.3342331 0.099684015 -0.44834772 -4.9375205 -4.403412 3.410176 -3.1212146 -0.37326837 -2.05274 -0.8034197 2.478579 -1.52492 -7.6166196 -5.846418 -0.058458522 4.57673 -3.784523 4.4627323 4.0734982 2.607262 6.58312 1.1475664 -0.6794824 -6.6165395 0.24389644 6.4153366 -6.1693974 6.966826 7.6534057 0.09891058 1.482223 9.665229 0.91032207 -7.550029 3.8150039 8.184964 0.2455114 -3.3527412 -4.669714 7.055992 3.6754048 -2.8038254 -1.2690192 0.7294216 5.957405 10.570591 -8.692242 -1.2296568 2.1730742 -6.312646 1.6249299 5.366668 -2.0491827 -11.067431 2.6935804 -0.35468206 -0.2983266 6.164934 1.4423554 3.729052 -6.750902 -3.6263132 0.98682505 -2.5958266 -6.291459 3.5883443 -6.4523 10.285007 3.1329002 -2.1227393 -1.5185064 -3.9823003 2.785186 4.3987746 -0.9965718 0.804566 -3.6406214 8.14574 4.88696 -7.277399 -7.977698 8.195152 -2.2262578 -5.1145997 1.0508213 7.0151834 1.2730578 -5.390629 2.5012267 1.4629259 2.4348345 8.73042 2.4628751 1.4362216 -5.1139636 -3.808884 0.60165584 4.226335 1.0948131 -0.59302133 -3.0816483 -0.9939506 -7.057378 2.7573152 1.8832293 -0.27406284 0.3580448 4.039247 0.42442945 6.567811 3.9770086 1.779645 4.87452 0.7045012 1.0154703 4.931829 3.1549118 -5.6863284 2.1410139 1.4271601 -1.8662901 0.2634664 -2.408955 -4.290909 -0.01580879 -9.517836 0.57613325 0.14452568 -0.54236317 -2.259058 1.503301 0.52063406 6.38429 -2.1349764 -2.4689488 0.9763331 0.22952609 0.9124409 -0.17364554 -0.029358046 -0.3197176 2.069517 -2.419153 -1.8831236 -0.99115586 1.580611 -4.0808992 -0.24870098 -0.73130524 -4.523496 3.3055577 4.814166 4.772411 0.20068866 2.0055566 -5.4364448 0.6766441 5.577058 -5.5689845 2.643773 -1.9392416 -0.347833 -4.4498653 -4.3873477 2.284301 -2.9582481 0.4065383 2.6753242 2.6626337 3.831867 -1.086057 0.78821194 -0.7897629 0.590523 6.7572937 9.834677 -3.0973845 2.3769152 2.6124551 -2.2795925 -2.4862583 -5.1611066 -4.122449 -3.4067063 6.1953726 5.8110147 -3.6359382 2.4111693 1.6853269 5.0476055 -2.3743696 7.215272 -0.3869104 6.4189568 -5.2479825 -1.0054653 -4.8211265 -0.2818776 0.53328365 3.1019673 3.1941335	Trp-Thr is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-threonine. It derives from a L-tryptophan and a L-threonine.
9898760	4.9041443 4.947847 0.31590414 -3.798667 -6.314995 -7.487203 -4.4638 -2.7915692 6.3387384 10.469523 8.106938 -7.686096 -5.541283 15.801098 5.1054893 2.9917676 16.992786 -4.999701 -14.557898 7.9035735 -5.588303 -19.296312 -11.973289 0.8366424 -10.694278 4.6731386 -0.54915273 16.889437 -0.29365814 -9.348275 3.4429965 1.113837 -1.874938 7.842568 16.067507 -1.0388235 -2.9077663 8.97344 -7.9583344 0.25462782 -10.4728365 6.7357793 18.50526 -4.1947823 -3.034282 -2.999382 0.5739083 0.89235073 -3.7597544 8.655778 8.320557 -9.047261 6.8445992 -0.86069125 4.754037 12.327611 -2.2763698 13.9779005 -1.5306594 -0.6371824 10.1542015 -8.994003 -3.2697875 18.69042 -6.581393 -4.89596 3.1403072 5.118401 2.8128197 -7.1058097 -7.4754863 2.3912845 -12.357091 -1.7542377 6.3911986 -6.39721 -2.1492085 14.750909 3.86665 6.615434 -6.4069123 -3.1812885 -0.7434701 9.1623745 4.5928655 -6.963551 5.541313 -6.392916 13.981226 -3.314094 4.504038 -1.2903448 -4.9590397 3.9862752 -1.7077911 7.121882 0.59836006 5.650183 -7.610264 -4.9466968 4.396236 -12.091181 -8.937496 1.8362254 8.0236225 8.320109 -8.529327 -11.588904 -4.4262943 11.785553 -10.999091 7.030324 4.379207 -2.1198099 12.927967 -9.43008 0.58134544 -0.7316681 8.622341 10.744232 3.9865305 6.32435 -6.999939 -3.2988029 12.556573 -16.704935 12.590931 4.7668557 -6.9070497 10.803836 0.5362299 3.031568 -15.747609 5.3300123 16.405579 6.924252 4.904167 2.062923 16.897564 11.545733 -8.710737 1.8598945 2.1960013 5.302192 4.9474106 -11.158856 -10.792957 8.552638 -7.4658732 0.8465113 -5.5523105 -0.8949656 -10.681859 4.71827 6.617865 -0.44759387 10.430115 7.7111583 12.930726 -6.886212 -8.081626 2.750886 -7.4743805 -3.5418384 -13.781861 0.6245372 15.961452 4.3413515 -9.964546 -4.3943553 5.2770085 10.3417425 1.545105 1.1131811 -4.7754064 -4.1335154 1.3873885 9.976886 -4.053806 2.2266538 -8.2865715 4.444228 -11.784018 0.08695925 7.484027 -1.6770796 -7.0309978 1.4441147 2.2442358 0.54002756 12.193717 7.5761857 6.141176 -6.714445 6.6449895 1.9884776 10.135265 -1.5116498 3.0303116 3.9263937 3.9941769 3.3368752 7.9776917 13.44802 4.873443 4.5592084 7.170345 -1.0836 4.2304654 8.399154 2.4278073 -1.5524267 -9.366282 -9.569749 3.528469 3.27235 0.21915308 -2.9171307 2.2807581 2.3251135 5.551035 -6.2807884 -6.219211 1.7049171 -1.1901516 -13.189834 -6.3171897 5.5886755 3.068982 8.004866 -0.7914157 0.98109746 5.0661645 -4.859039 1.0807583 3.0946279 5.54051 0.09204162 -6.570547 -13.97945 -6.576045 1.0899049 -7.1411476 3.262575 -4.7074337 -2.9416525 -1.7969254 6.611784 -4.3446083 -9.044186 3.4727652 2.1184466 -5.8110557 3.9173646 2.8571064 11.277327 6.453827 -7.4761024 1.6969867 1.6712657 -13.412903 1.1405402 -7.7231064 -0.61016226 -4.7116427 -5.98512 5.335338 -1.7772154 7.3458157 -5.0088778 0.69008267 -1.0987102 -4.845358 12.021184 9.318615 1.1797155 -3.893722 1.4764674 -2.9864793 -5.2490015 -13.102328 -4.2587156 0.20712627 1.1909673 -0.023364544 -9.716942 -14.346259 -0.66959476 13.215677 5.8630233 6.270081 -5.676263 19.843145 4.9049335 -7.028135 -19.082071 1.1609592 -5.9825144 4.743081 9.115864	2alpha,3alpha,23-trihydroxyurs-12-en-28-oic acid is a pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3alpha stereoisomer). It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.
37993	-0.35649547 1.3524734 -1.465672 -1.398799 0.405023 -1.3685544 -1.1344221 2.284292 -4.925247 4.1784153 2.1477404 -4.6237345 1.1304817 -1.5800159 -0.11115792 -2.5478885 1.3680404 -0.1336161 -5.3423214 1.1252102 -2.696784 -2.0050454 -0.53609633 -5.5206413 -0.85215086 3.4236686 0.024344444 3.0491567 -2.2971396 -5.1056137 -1.2031498 -1.091633 -1.0443482 5.2149286 1.6271195 2.655533 -2.9930043 6.771141 0.45155063 3.449666 -2.069382 -2.5484836 -1.2727681 -0.553133 -4.190266 1.4000003 0.26255327 -0.7640725 -1.4435456 2.3364012 2.2421076 0.4774833 2.2528145 3.6876392 2.3157742 -1.3021176 0.55616415 -1.0029626 -0.624458 -1.7608464 -0.48774177 -3.3972077 2.143915 4.9996796 0.18587586 1.0565138 0.8609198 -0.9232426 0.7149308 0.00021001697 0.9124507 -0.033032935 -3.681137 2.018968 -1.4560297 -1.2612301 -0.08176337 1.0352786 3.0103045 1.1878254 -2.4244432 -1.887111 -1.430543 3.425543 0.8793326 -0.7555487 1.2710443 3.1875021 4.293877 -0.9694027 0.7065724 3.988344 -0.027251273 0.63395387 -0.86622226 0.771014 0.7295563 -1.9413666 3.1852717 2.08645 0.87112963 0.60294634 -2.760788 -0.5079698 -2.5639076 1.8572762 0.60596895 0.1557819 -0.3098498 4.643623 -3.7715876 1.6123812 -5.0618806 -2.1729653 -0.3661981 -0.18942778 0.09114128 3.1452684 -0.24126682 4.2575555 3.4483557 0.67720246 -2.5528305 -1.5392417 1.7046218 -4.9444456 4.209545 4.123975 0.8712121 3.4648232 5.9000816 -2.9225535 -3.5512543 3.145927 2.593613 -1.0209211 1.4073524 -0.09598486 6.5698156 -0.24700466 -3.9647205 0.4985261 -0.014828814 1.6006163 3.8432295 -5.0342736 -2.0528073 3.805491 -3.375963 1.18143 1.0577029 -1.5795755 -3.1447737 1.2084866 -1.2935178 -0.7581822 3.7378485 2.681981 5.8454604 -0.77806866 -5.238514 0.6217543 -3.7889113 -2.0515163 2.744226 -1.1283451 4.440058 4.649959 -2.8332145 2.5130148 2.221744 2.9284105 1.0177705 1.8024304 -0.4609648 -1.1041318 7.022349 3.5194547 -6.6186857 -4.7728252 1.8782109 0.12117396 -3.593138 1.466015 3.3880956 2.1843207 -2.4137657 2.01888 1.2460376 2.5631003 3.5427175 4.70463 -0.4909953 0.46553877 -0.76132256 0.20443055 2.0894394 2.8813066 1.4545597 0.11862271 -2.8412921 -2.5856264 1.0096503 2.428609 0.43654504 -2.5295846 1.4410136 1.1987745 0.1443982 1.422926 -2.201476 2.7190244 4.287725 -3.1936946 3.525797 -0.23902246 -3.939891 -0.6119012 2.8632898 -0.78242743 -2.0549285 1.1043102 -2.4365475 3.2229693 -7.1182733 0.23901932 -0.2899831 0.78946733 -2.0174541 0.7654648 0.8304028 0.57722723 -3.04655 -1.7793057 0.60691625 3.1047654 2.187965 -0.70933205 -1.7021072 0.46234655 -0.047175873 -0.6322529 0.61565995 -0.16263604 0.10278852 -1.4285395 2.9792671 -0.75032836 -2.777332 2.504468 3.7727156 -0.61441624 -0.11196178 2.2447417 -0.5847785 -1.7968643 3.2523296 -2.7373428 -1.6319915 -2.3425357 3.0754814 -2.6643784 -0.55663896 -1.6053602 1.6920474 1.5894787 1.5188439 -1.7125444 3.6485572 -0.24414025 -2.4305732 -0.8186247 3.113228 2.1954598 2.6987846 1.7311832 -2.6679325 -0.9877368 2.0824225 -2.0917852 -4.3038287 -1.5066252 -0.48207518 -1.351307 3.8247278 0.9897526 2.8511884 -0.93579245 2.3868666 2.0442097 4.1678925 -0.38155854 3.2549984 -1.0245587 1.6635367 -4.292159 2.6180084 2.1628826 4.244394 2.1414537	N-butyl-N-(3-carboxypropyl)nitrosamine is a nitrosamine that has butyl and 4-carboxybutyl substituents. It is the principal metabolite of the bladder carcinogen N-butyl-N-(4-hydroxybutyl)nitrosamine (BHBN-4). It has a role as a carcinogenic agent. It is a nitrosamine and a monocarboxylic acid. It derives from a N-butyl-N-(4-hydroxybutyl)nitrosamine.
66685	-4.219264 1.9184811 -0.48054373 -0.4008585 0.965449 -4.8028965 -7.523023 -1.625547 -1.9807308 2.300118 7.3802667 -7.690178 2.4224637 10.6914625 5.6102767 -1.5037601 2.7390099 0.19153881 -10.632292 6.084161 -0.48316562 1.12181 1.3416883 -4.9309616 -0.43306488 -1.457448 -3.7681499 6.868143 -2.9856706 -2.4355612 1.5541781 -0.60428935 3.892221 3.7045488 0.07565487 2.424117 -0.78228205 3.2939732 3.2864504 -2.0983827 -0.43896112 2.973496 -2.734535 -4.3180475 2.5384328 -5.649211 8.298475 -7.3308277 -0.38170135 1.2832899 7.904336 -2.3690834 3.5761747 3.7694488 -0.83996683 0.8400914 -4.0316176 -3.2538002 -4.8600497 -2.5158098 -2.670218 -1.6533656 -4.1103115 2.9462388 1.4150157 0.09061977 -0.3316289 -0.24007058 -1.6093571 4.824444 1.6681706 -0.07532155 -1.706612 1.9640199 -3.7609646 -1.1141897 -6.1317315 6.253535 7.5639973 7.958258 1.7124373 -3.1837401 -1.6498582 1.7374334 -1.2083236 -2.7455049 -1.4715724 -3.2757263 9.109317 -0.5402599 -3.384511 -7.598055 0.009561896 -0.6606197 2.8815112 0.82505906 3.7978 -1.4467531 -2.9466157 1.5472288 0.721353 -4.2373586 -4.734401 -1.1982522 2.049552 2.953966 2.2837234 -6.309707 2.920007 3.1733925 -4.2469006 -0.68067586 -3.261675 -3.0111463 6.8363214 -0.98734367 1.6650796 -0.48938277 1.2199802 3.27517 4.1345716 -2.6364126 -2.2078133 -0.67204595 7.34741 -6.9765687 5.8225574 4.0175195 -2.6809275 2.080946 1.7625393 -0.52540183 -5.307157 0.14949033 5.110538 3.3307147 -1.3860846 -4.6000857 0.96051794 4.7117643 -3.9379318 0.31043428 0.88915324 1.2381043 9.620462 -5.7171564 -2.4340215 0.8130559 -5.355952 1.989884 6.987868 -4.6802034 -10.236948 2.48274 -1.42223 4.233246 1.7825459 0.058986917 0.235519 -4.0954323 -1.4774233 0.33540222 -1.3481096 0.29047114 9.8493 -3.2934754 8.006783 5.5509615 -1.6182611 -3.557095 0.90117157 1.0998803 5.7381096 -3.5445461 4.781946 -2.5192783 5.304348 0.12962197 -5.3540773 -1.2301357 4.2737 0.82933784 -3.2808785 -5.879611 3.7318146 -0.80884635 -9.190991 2.9402235 1.3345175 0.70556617 5.7446547 -2.40915 -0.123093486 -0.7699251 -5.1066937 -1.6895962 2.9174156 -2.3466485 1.995698 -1.2403209 3.2312038 -6.5701623 2.9218593 1.7025076 1.5977489 0.30360952 -2.350628 -0.35636055 6.621361 3.5981147 -5.374924 8.544913 1.10781 0.44297588 5.177265 2.424046 -2.3570962 7.8186703 1.3923469 -2.3976912 4.243419 -9.633347 -4.622034 -2.9893837 -5.3759785 -0.43373424 8.364129 -5.0779343 3.0554438 -2.475887 2.0396953 12.064311 1.0883561 -2.8748174 -2.2524498 1.1756107 -5.2109723 0.71288383 -0.8091866 -0.4639758 2.039558 -6.7970514 -2.087431 -0.45632952 -1.642177 -2.418096 5.2744193 -1.321759 -4.7538767 3.0011637 -3.2711015 5.596952 9.329056 1.3748113 -3.2378252 0.5514197 1.9452133 -6.279157 2.3957736 -5.927172 -1.8242551 -3.6308215 -5.482441 1.8599925 -5.641567 -1.7982094 -1.951561 2.7719548 0.2117165 4.173231 3.6575694 -3.743975 1.2916497 11.330785 11.020126 -5.2638803 5.6463757 8.877118 2.8306024 -0.6108741 -9.028016 -9.263821 -10.539649 7.207202 6.105861 -3.0375063 4.8804445 -0.0910206 3.8083076 0.4431138 3.0294847 2.7105584 7.2709837 -3.839607 4.3451304 -3.0776243 -1.7438552 1.646824 3.6858835 5.092371	Fast blue B is the aromatic diazonium ion formed from diazotisation of 3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diamine. It has a role as a histological dye.
46906036	-2.3300076 2.2041388 -2.0509112 -3.586916 0.23392662 -8.929912 -4.5121017 3.8358722 0.614175 1.0832444 7.8381157 -9.186172 0.059320077 11.795505 7.967287 -0.23363642 6.170409 -0.3728271 -12.247141 4.464423 -4.352284 -7.6743603 0.5295447 -5.855078 2.838905 -0.9187955 -0.5194038 7.683453 -3.1368146 -2.2085094 -1.3711736 -0.848752 5.012556 3.4541569 1.0229703 4.3190413 -0.12596291 2.1851332 1.5368537 -1.8637253 -1.2978812 0.27121288 -1.196521 -7.799217 3.3700824 -0.482654 8.759013 -3.6489842 2.2016973 8.514272 6.135447 0.2576093 2.5739543 5.0898185 -2.1142528 2.6455796 -7.5636353 -4.716044 -2.8424637 -1.2495341 -3.1753726 -3.1790586 -2.030965 -0.29555842 -0.8536316 -0.5647143 1.9262854 3.1353133 -2.517412 5.4051433 4.934095 -2.5534384 -0.67177963 0.6087976 -3.5163357 -6.0187373 -6.6094193 11.203978 9.339641 7.40277 1.3964295 -5.532095 -0.34522247 -0.55107164 1.5816755 -1.0060761 -0.5337926 -2.0423748 10.148791 -4.424685 -1.072323 -7.3452334 -1.1600082 -1.0290736 1.9898052 1.4057226 2.158297 0.032954156 -6.0468173 1.2116351 0.32263368 -8.654519 -8.626567 -2.3428688 6.2192907 1.0529754 -0.4798296 -3.17496 3.1010184 -3.1308672 -5.731392 -0.8349157 -1.7961755 0.023984447 8.514522 -4.873662 0.67761743 -3.0691104 3.6194766 9.117421 5.3993416 0.2483328 -6.354499 -3.5790517 8.356349 -6.215603 4.3200693 6.0733595 -5.584919 1.6399446 2.668279 1.4657921 -8.464863 -0.33030826 11.772819 7.1667647 -2.0708349 -5.5982313 4.7077956 8.6042795 -3.3885825 -2.859003 -2.8677988 6.390527 11.028228 -6.8000636 -1.4584799 0.9169582 -6.2450967 -0.29851645 9.214815 -3.27366 -15.569023 2.8185136 -4.881961 2.9405942 7.001423 1.426675 -1.6287441 -7.9837656 -2.2291818 0.5892034 -1.1884377 -4.035844 10.717914 -3.8351045 11.678866 4.111509 -1.8625115 -5.2486386 -0.24014246 3.0319953 7.3518353 -3.5795467 1.1951121 -0.6574124 4.706941 0.36218843 -3.4241521 4.3813176 4.1061974 -3.4088292 -10.43579 -4.0317197 2.8040674 -2.6230962 -5.828566 4.34177 -0.4392399 1.6661782 5.7213573 -0.41996616 0.8139488 1.7648827 -8.807476 -0.89922583 4.6483164 -2.7011108 -3.0141587 -2.9022624 1.2441722 -9.624568 2.389612 3.3257518 -1.8693902 -0.92084765 -1.0064287 -2.5812507 5.086737 2.0248485 -2.6753693 7.0400543 -0.058364324 -0.1811364 4.3749595 0.29330164 -0.9949285 5.199123 -1.616845 -4.340353 1.3641385 -8.263505 -5.6671286 -1.9711188 -5.788719 -1.7259395 8.901661 -4.051371 2.4763212 -6.918017 4.376631 9.002832 3.6425023 -1.6951326 -5.3094864 -1.39104 -2.9659564 1.1901188 0.34582558 -3.419835 1.2348719 -6.987419 -6.3646746 0.25817537 3.1678247 -2.0798483 3.746223 -0.124476306 -2.4573984 1.9172823 1.2469819 6.3041277 3.3827376 1.3440354 -4.2353883 -1.2290694 3.1173272 -6.786565 2.0951817 -7.189088 0.3928028 -6.486936 -4.948047 5.3314257 -8.289361 0.40002245 -0.16577387 0.9088533 0.9661629 5.6197066 5.371001 -2.6348293 -0.43920502 12.719048 9.758723 -1.0810438 5.4970536 5.2131963 2.6595397 -1.3334159 -9.347622 -7.019777 -5.0419526 6.1188617 6.205733 -6.4845104 3.1262312 0.09191548 8.227783 3.1401017 0.7318893 0.9823075 6.821129 -1.9017131 2.9722226 -4.8538847 3.7569122 -2.4289966 3.2453709 3.3951414	Quercetin-7-olate is conjugate base of quercetin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a quercetin.
1486	-1.9017581 2.70351 -2.2161248 -2.0399992 1.1859703 -3.819286 -5.3690753 0.47299486 -1.6684916 -0.9655099 3.5315359 -3.7299793 -0.354981 2.2242641 1.1703267 0.3971262 1.5157506 0.290679 -8.584687 3.639477 -3.2948864 -2.5588076 0.9622538 -4.3160534 -0.20962413 0.55994934 -1.2780279 5.181585 -0.9940018 -3.0977252 -1.8223422 -1.8545411 4.2679787 4.0953856 -0.681209 5.0395017 1.2640358 2.5133092 0.3285407 0.2984751 -3.513827 0.49109355 1.023093 -3.7648408 -1.626102 -2.0580275 4.2213063 -4.3228273 -0.69765383 2.3850334 3.102497 1.172877 4.3064833 2.4576187 1.1433734 1.984026 -2.8790536 -1.8103968 -3.3608277 -0.7621189 -0.25949603 -0.1324839 0.19028546 3.3245902 -1.2711599 0.7359572 1.3808541 1.2262561 -0.25098658 2.3679602 2.348486 3.6190326 -0.0009216592 -0.10798336 -1.4336576 -0.9281268 -1.2596995 3.5449667 4.8730254 4.747372 1.2839932 -3.0770078 -0.25760448 -0.6041399 -0.3286346 -1.526669 -1.0704577 1.6030358 5.8690543 -0.39745307 -1.4173284 -3.3792093 0.90731347 2.1709442 1.1772442 2.5773153 -1.3835385 0.22909524 -3.688376 0.260263 0.9286638 -1.932795 -4.5742116 -2.9151504 0.31910652 0.84773767 -1.0880078 -1.7824353 0.5526082 2.2510247 -1.0047984 -3.6499949 -2.8446684 -1.8744199 2.2009997 -1.8117075 2.0313342 2.060849 -1.6609632 2.4411159 1.7488008 -3.081434 -3.41208 -1.2753662 2.5480468 -3.0692239 3.2728431 2.899496 -0.46339116 0.5382244 2.6788316 -1.2705561 -4.983371 3.5067656 4.8268933 3.0058215 -0.467422 -0.85371053 3.556026 1.791819 -0.55095994 -0.49351543 -0.3494652 0.5228007 4.828116 -7.5349803 -2.5528727 2.7087035 -3.3331656 0.7726542 3.9536803 -1.8060297 -4.673382 0.1475254 1.055933 1.146943 5.1109576 0.26914412 0.13838716 -2.6402857 -2.261845 -0.71970856 -3.5868835 -1.4764719 2.0498662 -3.6125007 8.080198 3.1928008 -2.9066484 -0.7138963 -0.59233016 -0.14758201 4.9627547 -1.8695858 2.584896 -2.5543547 3.2484283 -0.9878328 -3.3571005 -0.4219652 3.3948507 0.5632587 -3.6471024 -1.2908192 3.9857626 1.5206462 -4.34688 2.1361241 -0.989026 0.68294513 5.6679673 0.5129857 0.25478202 -1.4519378 -2.97827 -0.9748942 2.282542 -1.550475 -0.8590447 -2.0298617 0.12590471 -4.499196 2.02202 1.740245 0.37015572 0.2819355 -1.5136337 -0.40315908 2.5650234 0.87509596 -2.7621305 4.267119 2.3026469 -0.6011034 4.7670717 -0.15662476 -2.9320858 -0.36436948 -0.27624035 -0.17297071 2.9432921 -3.8958035 -4.6042385 -0.19912913 -3.5634713 0.027776599 2.6614478 -3.1208818 0.54618585 -1.619829 2.6071463 4.707449 0.89934635 -1.1064693 -1.5259966 1.0527834 1.5832831 0.7709832 -2.1081674 1.3300265 0.296465 -2.8565085 -0.7893585 2.424497 -1.1180578 -2.1918552 3.3272905 0.8480384 -3.2273002 0.24174336 1.6431521 2.4995077 1.7796834 -1.722054 -3.718695 -2.062291 2.5035715 -1.1127237 0.5678978 -3.5718534 0.24437669 -1.3436984 -1.6836247 2.2611003 -3.544223 -1.1670992 -1.1334962 -0.3155893 0.2304858 1.1079516 0.98704517 -1.939432 1.7219381 4.2691813 7.0985613 -2.452554 -0.01348494 2.3589742 -1.7698925 -0.11912608 -5.501548 -3.902433 -1.9958069 2.4166083 1.388309 0.17797977 2.9602895 -1.1722023 2.8115714 -1.4443253 2.1927066 1.7268494 3.0284693 -3.5764499 3.0770895 -0.7177718 0.5845119 2.2609851 1.6489193 2.5410588	2,4-D is a chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2 and 4 are substituted by chlorines. It has a role as a synthetic auxin, a defoliant, an agrochemical, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor, an environmental contaminant and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a dichlorobenzene. It is a conjugate acid of a (2,4-dichlorophenoxy)acetate.
5493444	-1.3876157 5.0263605 -0.48129702 -9.270165 -4.3018556 -10.320078 -6.628373 1.0964882 -6.638243 3.9897413 9.388383 -15.011529 1.377637 7.4471064 0.547505 -5.237106 2.5631375 -1.7086728 -18.61588 7.01606 -11.875677 -6.8601522 -1.6237231 -13.547891 -8.544865 2.3536172 2.4835505 16.004953 -6.2667403 -7.739146 3.5988317 -5.06977 -0.5836399 11.6096525 7.9203978 6.8664637 -1.0396974 7.800244 -4.870924 6.0406885 -3.603126 -0.73868036 -3.2255778 -8.343372 -8.493633 -5.9491243 5.269187 -1.1469448 -0.036051527 10.318728 10.855003 1.2671736 4.0798445 4.3787007 3.9135554 1.9784095 5.1361065 -1.7219299 -3.9948573 -7.8828583 -3.1767642 -10.430632 5.728775 13.465673 -1.5408049 0.09147152 8.009937 1.5886029 0.7776814 2.5250554 -0.7905717 9.150337 -10.95129 2.3694706 -4.579913 -0.1429825 -8.536876 7.8840117 5.9003587 12.579628 -7.140065 -1.3914785 -2.1219752 7.6219068 5.7572 -7.39033 2.0085652 2.4541786 18.392101 -2.5009742 -5.216059 -4.169536 1.0489793 2.132243 0.28277472 8.098768 1.7538124 3.0571327 -3.226236 4.7401032 5.641223 -0.45585474 -4.1999974 -4.8119297 -0.6761661 -0.8905121 -3.5978112 -1.6931853 -0.58536446 10.486239 -7.2526674 -9.065474 -13.900681 -0.6292734 5.5823455 -1.7122467 3.4837794 6.4140487 2.8243687 8.989363 5.6917243 1.3163428 -7.6232576 2.3788576 4.0747676 -16.069448 15.059605 14.096262 -2.058697 4.561596 15.438981 -3.7997196 -11.0728655 7.183307 8.507312 0.25937042 -3.7250988 3.3875868 15.184107 0.8646497 -9.440496 -3.3216658 -2.360315 6.1019173 13.540416 -20.13694 -3.5096316 6.7665 -9.044478 2.2720802 3.5423946 -4.5811977 -14.213284 7.5337186 -1.6634618 1.9010679 6.109469 7.9401116 10.0927 -7.040883 -8.848147 0.20602438 -5.3358903 -11.216286 5.8155894 -3.745139 14.707712 9.535467 -5.639214 0.092480004 -0.2163644 12.139795 3.8915262 0.23157209 -0.5870167 -7.5599394 14.422321 11.652805 -15.170069 -15.6333065 7.849061 -1.287214 -6.9249372 1.0806136 9.472742 2.2966666 -5.855633 5.9006753 5.491158 9.731675 7.24344 7.6620774 1.717485 -6.9536505 1.0906277 -0.5507299 2.9215012 2.0426102 3.2951653 -0.26343855 -2.9794083 -2.1694036 3.903987 6.196792 -0.38112542 -2.2830744 -0.20095891 0.9131984 6.213718 3.3376997 1.824724 -0.28617156 0.078279346 -1.2570304 1.6561449 7.011719 -6.3749943 5.6113534 5.2876287 0.5291768 2.4236712 -4.447005 -7.626685 1.604382 -17.72297 -0.34981787 -0.30730218 1.7449495 -6.2049456 5.9254875 2.4731297 12.090758 -6.467337 -7.1813617 5.6012816 2.1442842 6.284846 -0.0887084 -2.681656 -2.2960222 1.3192962 3.640366 4.07949 -4.184532 4.546098 -0.63082767 -0.2684286 -2.6713808 -6.5076303 2.338771 5.3490987 6.24619 5.1080008 4.767579 -6.296556 -0.77283704 4.6223464 -6.082285 0.42423332 -0.6148689 0.98232365 -5.392571 -4.615984 0.49157655 2.97108 2.5555987 1.8885407 2.5700312 5.4326305 -2.0774274 -0.85061556 -6.5402813 0.03717769 3.8977957 15.728583 -2.5385685 -0.10800786 1.6283475 1.1039429 -2.37886 -11.050055 -3.8008082 -8.9948845 6.5401115 13.316368 -1.0135862 0.72169244 1.2360463 8.748039 -0.4200768 11.024995 2.5935018 12.864853 -11.618129 -0.7369529 -13.263161 -1.8601313 4.259154 2.8615992 7.351674	Aliskiren is a monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position. It has a role as an antihypertensive agent. It is a monomethoxybenzene and a monocarboxylic acid amide.
86289432	1.6595691 12.015623 4.3807077 -5.9522586 -8.642883 -14.83862 -2.311716 -0.67274004 6.678257 4.9743805 5.3299656 -2.6847448 -5.131344 6.1921196 0.78171676 1.4648608 10.051884 -3.0869317 -19.614714 11.984692 -5.7861185 -15.592487 -11.110675 -6.2422237 -7.7022038 2.2848966 4.5280657 10.617879 0.22215742 -6.005847 3.299193 -8.343231 -1.6961312 9.043651 14.829238 1.4325848 -4.2838073 12.544873 -2.0932446 0.80672073 -10.115925 5.354391 5.0757756 -2.415354 -2.545023 -2.377232 -2.0305982 5.2147517 -7.25644 13.799433 10.196487 -3.350514 7.7906995 4.596031 6.612711 5.6020293 -0.87788916 12.296501 -2.9652786 -2.0401056 6.420094 -7.522067 0.26360714 15.909036 -4.500294 -4.4970965 7.5264645 1.2374407 4.5708976 -6.3528094 0.09071727 4.283755 -10.409793 1.64675 1.1481516 -2.1497366 -11.900348 12.768976 2.7802165 7.5956364 -9.50025 -8.632284 -2.6196392 4.599092 6.48864 -5.798458 4.8410215 3.3452194 11.132184 -1.3810476 0.034241647 0.20058358 -0.7923059 4.3515153 -2.149706 4.59942 7.129579 -0.74825615 -2.9023292 -3.7162597 10.3899765 -3.9216964 -11.742326 -4.3149285 3.7363126 3.0917614 -2.777406 -1.5923526 0.72410756 7.4925747 -5.822021 0.46330273 -0.15322948 -0.033895344 14.000668 -6.258245 -7.005717 2.9577832 10.124079 4.9631996 5.878715 2.8664396 -11.790664 -4.4149013 8.776574 -16.614765 9.476069 11.017713 -8.482893 6.760557 -0.0929995 2.8590035 -17.343832 11.669126 19.55314 0.47938114 2.501301 -0.8374913 19.20269 10.684525 -5.989892 -1.991787 1.0822982 5.849663 16.454626 -13.616277 -6.3585024 14.279139 -7.509284 1.6383102 0.48171738 7.8525615 -12.400066 3.6987262 5.356952 6.61943 15.263743 13.439393 15.820468 -5.789033 -14.818217 -1.6858011 -7.653984 -2.7570348 1.1503695 -3.2546587 21.525665 4.4806695 -11.029785 2.5701165 5.9083414 8.032724 6.4869447 -5.315888 -3.1880045 2.4935746 18.045479 13.132306 -2.8662994 -0.8568305 -5.4362473 -1.573528 -10.114269 4.819326 5.45842 -0.43094254 -2.5607376 -2.1233063 6.2947598 2.1085515 10.242567 8.813468 3.8025331 0.9475251 1.214889 7.352737 10.648136 2.2770274 5.1636734 0.80586946 -2.2887974 3.727313 7.157922 11.211758 5.5656013 -2.2183583 2.9012904 -3.6151366 1.8949298 7.341541 4.541909 -0.6433922 -7.183503 -3.9473188 0.83496416 3.6834097 -3.3295128 -2.8938136 8.670619 -0.49650702 2.11915 3.0074353 -3.1819344 12.675827 -13.108024 -6.1638775 -6.27109 6.5796504 -1.238998 5.199005 2.949468 3.9401658 2.7694454 -3.3997974 3.2065134 -2.3031707 9.2340765 1.7788205 -13.37185 -11.378636 1.6432499 -0.38827845 -2.258544 -2.7466505 8.081206 -1.7479072 -1.7454866 -2.1838152 -4.46719 0.0030744523 6.248513 3.898797 -3.9516642 4.1885324 6.4008937 5.2244873 3.611548 -12.470762 -2.9984994 1.6557512 -6.497587 -5.6580095 2.6313567 -1.3465235 2.1277163 -3.753597 6.3909464 1.894738 9.026702 -5.151771 0.008900583 2.7763832 -1.6416224 3.6812475 13.622008 12.255127 0.11202067 -2.8839076 3.1831546 2.4231203 -4.896483 -1.0666068 -3.4218514 2.0157704 8.519863 -6.724436 -7.7154393 -2.8680499 10.264377 0.836419 8.895673 -9.014633 22.050922 -3.05065 0.32487583 -15.945046 -2.7686691 -5.71 8.718766 9.503424	Alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll(1-) is the carbohydrate acid derivative anion formed by proton loss from the free carboxy group of alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll It is a conjugate base of an alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll.
53480469	6.0814924 12.237054 2.8921661 -7.0019665 2.8444464 -8.859203 -6.374983 3.6543386 -9.599118 8.884338 17.345673 -8.741219 4.5201874 4.921428 2.3766596 -6.062069 2.8843796 7.3915424 -19.316376 4.096172 -3.8893352 -6.0288825 -1.1126158 -10.764866 -10.449358 8.123058 0.56533426 15.947011 -7.193011 -10.625956 -0.24521863 -8.317964 -6.110298 6.1937156 17.281637 10.489257 -1.2675169 17.508333 -1.1345067 6.5851593 -1.1891993 -9.707067 -5.094514 -4.7834845 -13.7378235 4.271068 2.7426767 1.365549 -2.5786133 4.152018 14.092331 4.376969 11.406621 4.9822054 8.357412 -9.3545685 -0.83561456 0.6743048 -2.8438368 -7.9010277 1.1604367 -14.149609 2.6315856 16.247084 4.237509 2.4183095 3.9642577 -2.7861385 8.116732 -10.513442 3.2754965 0.062260956 -7.6178703 5.197244 -0.68797326 5.698864 -8.826353 10.587336 5.3681693 6.2045555 -5.7830477 0.47253203 1.9921216 11.141375 1.9016662 -1.2880764 4.105125 3.534973 17.39388 -9.235316 -0.0633658 4.3369007 11.441985 -4.4920883 -5.097114 1.4480284 4.4948153 0.46605834 5.7464185 7.1927295 7.947985 3.69869 -6.006711 -1.4967918 -13.824298 5.0703297 -0.15985782 -2.6902342 7.304883 13.866782 -9.141059 0.063129716 -16.69995 -5.006127 4.453527 7.5983057 -9.195349 8.041955 8.494978 10.499468 19.665995 0.25426129 -3.4495661 1.5592474 11.048088 -29.873178 16.591461 20.91152 -4.035327 16.251682 13.708613 -10.300963 -7.850737 5.379925 12.345615 -2.0566034 6.580564 1.3655788 18.837229 5.5005794 -6.0357995 0.7229365 2.1959682 6.1304884 16.937874 -21.103954 -2.158066 17.198183 -12.7758665 -0.41905233 3.2676585 -0.9892472 -17.229147 2.4066908 -5.238961 5.7184114 2.848756 15.503596 22.121103 -4.509871 -13.85794 9.163824 -6.7341123 -8.503126 14.904608 -0.60715336 6.036248 14.687969 -6.825645 9.560902 6.756989 14.524927 0.9611528 4.0124106 -1.1979411 1.2189062 22.342829 5.6109676 -9.053081 -10.480947 0.5226721 4.747371 -7.8629813 -4.640061 10.368993 3.61259 -6.288324 0.9489146 4.886872 8.910787 5.8689427 18.297625 0.45306435 -2.8700082 2.5643876 4.4797087 6.156875 6.8981004 5.022189 3.7079928 -5.2213902 -0.041097686 3.9029465 1.7280079 7.60947 -4.720007 0.532683 -5.2514725 4.6916566 0.6841283 -5.667951 0.8504983 6.640103 -11.019754 -0.24344945 -0.9781265 -0.12630475 -3.519375 13.079346 -5.134501 -5.1556635 11.150872 -7.9807158 4.186057 -22.537252 1.4433656 -10.858276 -1.5282835 -4.2774944 6.6888456 8.052614 5.7621713 -2.7687435 -9.602869 5.697125 0.32582557 15.974926 -3.8752398 -11.738662 -6.6887674 -1.8263198 -0.64978755 4.5777273 -6.2411456 4.4079127 5.287003 -2.6909192 0.65004975 -2.9194524 14.181018 8.654987 5.279673 1.2108926 1.4999069 4.2298026 -5.253022 10.3933735 -6.8622794 -10.680447 -7.4598765 7.540636 -7.02073 -3.679617 -8.35306 9.469816 0.9769952 6.528717 -6.531535 11.167137 -4.8770857 -6.959602 -1.2463615 3.1024437 1.4457738 3.6815677 18.520514 -1.7712321 -3.9398785 10.456428 -5.6521115 -4.787088 2.9192297 -7.032543 2.3208473 11.485067 7.426193 4.3284345 -6.216297 8.089914 6.9474916 9.5513735 3.9495249 9.096808 -4.497215 8.86947 -5.8399286 -1.4949474 5.1511745 3.5440614 5.561949	1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 20:4 in which the the acyl group at position 1 is specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.
446569	-3.504468 9.106362 0.16491535 -10.620213 3.5864608 -16.871174 -6.9773283 5.4281354 -9.892591 3.292995 7.4602995 -11.260513 2.489455 1.6446705 2.0963132 -6.703145 1.3190387 -0.45548457 -15.263197 9.4948 -12.545244 -6.5951376 -3.6072257 -12.867143 -2.614851 2.689201 4.3824806 10.000096 -7.275403 -12.279767 -3.5097413 -6.1414127 2.7522984 7.811243 2.8090413 7.411753 -0.2053489 7.6384277 0.6495469 12.74736 -4.30149 1.1232431 0.683754 -1.627253 -14.535814 -4.2974257 5.8351502 1.5406306 -4.6518126 9.074789 10.889598 3.7616537 2.9464748 7.362363 4.269471 -4.488572 3.4140108 -3.2595072 -5.516195 -2.8293097 -3.3508615 -3.8266802 8.59404 6.126501 -9.317973 8.550776 1.6531085 3.23674 -2.414198 3.4843318 -0.008520424 10.240334 -10.499934 0.9230033 -6.0638156 0.27816054 -7.4954147 0.3933544 3.5237994 13.677483 -7.866246 -5.791964 -2.423926 7.7259154 3.293652 -4.932728 3.3464098 2.8487809 8.311664 0.81157136 -2.213808 -2.002747 -2.6192794 7.0095515 -0.745094 0.8384604 -1.5144957 -1.7426889 -12.294268 1.8568165 -0.1301854 2.7160695 -7.6473284 -7.923294 3.944883 -4.904977 0.7201256 -3.8947527 -0.10170107 8.805928 -7.022742 -11.235841 -12.418027 1.1574186 6.2408075 -7.4837303 9.360458 7.4104404 4.4369698 11.029483 3.3877983 -1.4904958 -10.074321 -0.968298 12.5096655 -13.101355 14.132449 15.637291 0.93139386 3.6758971 19.256966 1.1124724 -12.718292 11.533175 10.890941 -0.67593205 -7.457761 -8.28903 13.16421 4.6837635 -3.2485466 -3.8437233 3.479192 12.152632 20.332058 -15.0643015 -1.0898604 5.9009647 -13.825212 2.8959894 11.22436 -4.331233 -15.59328 3.9507587 -3.5796318 -0.75285125 9.571234 3.3386207 9.4463 -11.9384775 -12.754453 0.9974985 -6.0836225 -12.474839 7.3309193 -11.428606 19.961067 7.156383 -6.7702312 -2.1243832 -6.503876 4.493352 7.812631 0.49298975 3.8497772 -8.359254 17.671722 9.850888 -16.948832 -17.764074 16.757088 -3.9858165 -8.385303 2.6893663 12.07428 4.163322 -11.398738 3.2375886 3.7542944 6.6642127 17.672392 5.7847342 1.9135549 -9.11626 -9.652155 2.0073833 6.256618 3.3869128 1.7369981 -4.9202046 -5.8725867 -16.747019 3.9473202 6.373308 -1.527958 -1.8946103 8.022216 3.0520983 12.355275 7.980731 0.22089292 8.997353 3.1402104 -1.091015 9.066277 5.5455627 -13.174799 3.1112316 3.44589 -2.83761 1.9239405 -2.4542935 -9.454444 1.0260012 -19.009705 2.9707508 2.1011317 -1.1223476 -6.840126 3.4999166 1.6104015 9.552724 -7.3312197 -5.2173753 0.7417182 3.456514 4.5665603 -0.6780553 1.0613296 1.833185 7.6482024 -2.667716 -3.006498 -2.9424264 2.1210601 -8.8623085 2.4589133 -1.6963094 -9.236349 6.547342 10.061928 9.2680235 0.64527166 3.7983193 -9.204347 2.0315876 14.335796 -10.527717 4.131233 -6.3631024 1.8960874 -9.369279 -8.856274 0.57864225 -2.937715 0.54163945 4.2072296 6.605314 9.340871 -0.66149575 -1.2764813 -1.2151943 6.283167 14.755811 17.39129 -7.4827704 2.657884 5.508398 -4.7416167 -4.519553 -10.78841 -8.018864 -6.615542 10.233423 10.685286 -2.8542874 6.61728 1.8755323 8.132069 -4.866359 15.267716 0.7804679 10.157107 -7.126497 -0.08977722 -8.599871 3.2324739 1.7726741 6.294356 6.341766	Tetragastrin is a tetrapeptide composed of L-tryptophan, L-methione, L-aspartic acid and L-phenylalaninamide residues joined in sequence. It has a role as an anxiogenic and a human metabolite. It is a tetrapeptide and a peptidyl amide.
9546836	6.6208906 12.804747 4.3330245 -13.129467 5.578122 -12.078226 -6.389592 13.04603 -8.860146 8.042999 12.819018 -15.201111 3.1775537 -5.907706 -3.9364443 -7.963694 -0.14249346 12.856251 -21.278372 0.25184742 -10.772251 -6.8969755 -0.81961924 -25.27715 -7.1417074 14.135651 -0.32020435 19.065586 -12.916919 -11.890108 1.967061 -9.288348 -2.7903516 12.07435 16.695377 11.022494 -9.480344 28.802439 -4.13368 12.369144 -5.3041472 -16.239773 -3.284929 -7.697616 -22.413067 -0.01600755 -4.151314 7.4909534 -1.871873 12.4911585 16.037245 7.113817 12.138307 11.499859 10.738831 -16.09599 2.9637418 -3.724887 -1.3468571 -8.862465 -4.199056 -21.124907 4.319679 26.814 10.605576 2.0229127 0.03597649 -3.625234 10.434178 -2.8113983 0.17258376 -1.2742993 -12.641979 13.110565 -4.772045 2.2780612 -5.7471385 14.413582 4.1841474 5.097739 -14.088992 -3.6396747 0.30424228 14.053395 3.5302012 -0.423913 8.777795 8.352239 26.733316 -14.060794 4.298821 12.440193 12.637263 -2.5692096 -1.6368972 -2.8329988 6.8358974 -2.9446604 13.784239 15.024479 12.864221 11.035723 -10.784065 -1.9054538 -19.189129 8.831772 5.492182 0.043557733 7.9906154 21.036642 -10.53437 9.297217 -18.419664 -2.7489138 4.1827006 -0.06065631 -5.353498 6.801633 13.122526 18.172306 24.782938 6.9764214 -15.946673 -0.97947806 9.487557 -32.8703 18.491285 23.96601 2.6966999 16.880104 24.393633 -14.091341 -9.364782 11.86067 17.841753 -5.0412126 9.917644 7.2940974 28.95288 2.8973489 -13.165416 1.740646 -0.3491587 10.203858 24.40038 -32.3113 -10.181518 26.500212 -20.344025 3.7418509 8.639729 1.580228 -15.416343 4.984578 -11.7046995 9.790464 14.816505 24.33668 32.533936 -3.6679127 -22.85864 4.238482 -15.119914 -14.917941 16.400297 0.29300627 15.485434 19.639748 -12.187212 14.977216 11.261649 18.681644 -1.7147746 1.3512036 -5.5347586 -3.1503963 30.756422 10.67308 -23.560932 -25.380045 2.3280094 2.9186134 -9.897078 1.6549212 16.12914 10.361648 -2.536251 0.8181066 10.911714 16.613657 5.9131474 28.194895 -3.880736 -2.299079 -1.7980893 3.6683679 3.8569982 13.917712 8.54504 3.5405805 -16.999746 -3.0963192 9.049841 9.006692 5.557534 -13.40742 1.2978399 0.73520184 0.712001 4.1266165 -9.775167 -2.0674822 10.085323 -18.998484 -0.20430122 -0.85435265 -13.056936 -3.4235218 21.011805 -6.078467 -8.1382475 11.91439 -11.849336 11.135836 -38.0819 3.1381643 -12.399313 0.82027006 -12.571952 13.616421 2.3083637 6.581486 -12.167383 -10.730298 1.8624691 2.756126 26.750017 -0.6384307 -10.170458 0.38421258 -1.2071354 -4.5057616 7.3583016 -5.878901 8.105837 5.591851 4.348543 -5.152059 -6.489034 16.553198 13.03735 -2.2565484 -1.840791 2.2120962 3.8339138 -5.1017323 12.204847 -19.233608 -13.361474 -8.216553 4.6065645 -12.1998205 -1.048719 -10.037896 15.267691 -1.8712261 2.226556 -12.079294 15.123311 -7.98245 -11.294541 -5.6400943 5.561009 1.9399515 4.881333 26.24032 -9.119548 -13.471405 14.616074 -7.0981 -8.185559 -3.923832 -8.783729 -5.666259 18.541662 6.714566 5.00063 -5.296872 13.038512 9.784209 17.509796 3.5644505 13.402608 -1.9264938 9.929479 -14.626699 8.90396 0.40376103 7.8355894 12.190909	1-hexadecanoyl-2-(13Z-docosenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at C-1 and C-2 are hexadecanoyl and (13Z)-docosenoyl respectively. It derives from a hexadecanoic acid and an erucic acid.
449370	-1.6137947 2.356057 0.84113014 0.084551066 -0.28987095 -7.6547003 0.43357608 -1.9568323 4.9820023 1.5009531 -0.16223264 -1.952566 -3.9496174 5.445451 2.44232 0.40473524 2.9167886 -3.366649 -10.403807 4.8329153 -2.3554525 -6.3727427 -3.4456258 -1.2351766 -4.191239 0.82371825 -0.23948762 3.2993016 0.9448562 -2.4459398 1.5940335 -0.40491733 0.8405638 4.0297437 7.348982 -0.17924657 -2.468033 3.7760062 0.13349989 -0.42215946 -4.07299 2.3136637 -1.218812 -0.48678142 -0.32063606 -1.754787 -0.17909059 1.2012227 0.6227102 8.190931 2.521129 -1.8025752 4.1571665 -0.63690543 5.9676394 1.1150414 -2.2111077 3.7690816 -2.0959756 -0.57648385 1.6795549 -2.9643326 0.05746594 3.41153 -2.1804736 -0.8743432 1.6965598 2.8125505 -0.20865771 -3.1005547 -0.29182515 1.2928876 -4.347249 2.0998075 0.68297887 -2.839726 -6.807391 4.680992 -0.048679434 1.954354 -4.349475 -2.499155 -1.7851462 1.3053095 1.8195604 -1.2210342 2.81375 -0.5570121 3.4441566 -1.2742295 -1.3553096 0.080007136 0.17574704 1.2468632 -0.4361664 -0.8313763 3.0559182 1.6629785 1.4986349 -2.2129009 3.6055603 -1.5626863 -4.8934646 -0.026845321 4.7291284 2.2745388 -0.0897551 -0.6287752 -0.13589527 1.6921037 -3.232454 2.122483 0.9690499 -0.906604 5.572297 -3.952153 -0.66646105 2.1827033 4.1007447 1.9031229 3.2511504 1.3265243 -3.4795418 -1.5786445 2.3546863 -7.98564 6.588726 2.1900449 -5.8409567 3.4329588 -0.14464694 1.6640165 -5.112296 6.612736 8.017988 1.8429104 2.1431735 -0.64886194 5.608833 5.882907 -3.1156278 -0.014346391 0.41135165 0.39782542 7.4346285 -1.9640484 -3.2999482 5.6098933 -5.274594 0.43485826 3.1772203 1.480948 -4.077035 2.0930037 -0.49032378 1.9621147 6.983281 2.8120453 7.271297 -2.7198787 -7.053505 1.2593635 -2.6555467 -0.005980745 2.200772 -0.9532624 10.796591 3.8409643 -5.0290213 -0.345429 4.351863 5.572516 2.288053 0.5205267 -1.2764957 0.14327064 3.7858713 4.9491796 -1.0532964 -0.2953958 -4.4135995 0.8530372 -3.928516 -0.5329161 0.1966643 -2.4875236 0.36287522 -2.1747677 1.3472538 -0.3443432 2.105151 1.7830125 1.5056655 2.2317605 1.5615278 2.0019367 0.8718527 -0.2657301 1.2801441 0.7683083 0.9198566 0.027416095 2.1845691 5.4306154 2.0699298 0.2780821 -0.82688564 0.8865692 0.55734324 3.0045822 0.6027246 -1.1107011 -3.127354 -1.711908 -2.6944613 3.0809767 -0.030587904 1.1954961 1.3126607 -2.656152 -0.43788466 -1.6430892 0.30107665 3.792927 -1.5044959 -4.1253424 -3.294182 0.6853387 2.2033746 0.7936624 0.99564826 1.3756948 1.0913017 0.77515393 -1.4405216 0.2803427 3.5501244 -0.43383923 -5.205694 -2.5601451 -2.253305 -0.3374632 -1.1954125 -0.09824754 3.1690173 1.0072606 1.09033 -2.457299 -0.6842222 -2.5353193 1.0272406 1.0498848 -2.4575043 3.042697 2.8710155 3.6277459 -0.17053244 -5.2462835 -2.1931536 2.6566763 -4.1603537 -1.1013398 -0.36711326 0.014881209 0.5329385 -0.84493446 1.9670532 1.4670421 3.0851316 0.14220147 0.52414525 -1.208253 0.2054754 -0.072650686 5.483404 4.0455413 -0.20363106 -2.14542 2.5492315 2.5944247 -0.9703424 -1.3143257 0.07248193 1.4411933 3.3288648 -3.331907 -2.0490785 -2.0366626 4.3454714 1.2241808 0.6831669 -2.6167786 7.166397 -1.5303203 0.46254158 -5.838575 -1.312046 -1.8173898 1.9707501 1.9228475	3-O-methyl-alpha-L-rhamnose is a monosaccharide derivative that is the 3-O-methyl derivative of alpha-L-rhamnopyranose. An epitope identified from the glycolipids isolated from Mycobacterium peregrinum. It has a role as an epitope. It derives from an alpha-L-rhamnopyranose.
53481787	7.2605286 13.311298 4.5559826 -14.412281 6.569689 -12.766806 -6.789369 10.059113 -13.273326 9.660597 18.278011 -16.39464 4.084419 1.0021183 0.36592895 -9.145539 -1.5056846 10.697354 -25.617994 2.6725814 -11.152546 -11.673232 -1.451227 -23.14865 -11.226184 15.505531 2.2654095 21.45417 -12.15023 -14.613881 1.7714568 -11.60634 -5.268792 11.850634 20.199669 15.358858 -6.855734 28.30037 -5.126984 12.959058 -3.795585 -17.933357 -4.601454 -4.8580546 -21.996908 3.5934155 -0.22718525 3.9299252 -2.184823 9.824895 17.764338 7.069305 15.571737 8.28694 12.225246 -15.811352 2.4848604 0.33885008 -1.2025197 -11.180684 -0.4213658 -22.849812 6.2517433 25.328192 10.116016 3.1405337 2.4354231 -4.442758 8.236203 -9.872045 1.5096262 -1.3685769 -11.962873 11.1870165 -3.3949702 6.291542 -8.511382 12.99498 5.1744127 6.75656 -13.907959 -1.6322781 2.2881513 15.878252 3.0631769 -3.3741963 8.042983 5.733552 26.734184 -11.151199 2.1105475 10.020597 14.063465 -5.116567 -2.7527404 1.6422337 4.4078264 0.5393842 9.709383 14.377865 12.339505 9.623149 -9.704303 -2.8266277 -17.913082 8.332827 0.2978816 1.0003817 9.736386 21.011694 -15.040856 5.2664285 -21.953646 -5.1126943 6.2680006 3.7344952 -8.765149 10.659558 13.225228 19.315237 27.438036 5.4277244 -11.534224 1.6472973 11.801743 -38.57395 21.015928 28.814783 -2.8651729 17.94977 23.52438 -14.115705 -10.52594 8.86466 15.797975 -6.4082093 9.019951 3.0130503 29.560085 1.4582702 -11.817501 2.170805 3.2028034 11.020109 25.001793 -31.917032 -6.154732 24.409388 -19.278313 0.6687764 5.990815 -1.5177271 -20.834703 6.1389766 -9.8823805 8.001507 8.142744 22.815992 31.798538 -3.7207024 -19.99501 10.108576 -11.74318 -15.54021 19.508272 0.42314288 11.150977 19.777946 -9.803061 14.9371395 9.371763 23.308046 -0.6971805 3.0106483 -4.8109145 -0.3145067 33.32946 11.163337 -21.23035 -25.68218 1.7609307 5.355162 -11.908432 -2.3649628 16.019257 9.164873 -7.5216756 0.79653007 10.651284 17.216024 8.60308 28.886488 -4.2374573 -4.3761673 1.3335211 4.9586606 4.43339 12.04808 9.400713 3.4630759 -11.018239 -1.8411366 6.8426394 4.5131984 8.532602 -11.139385 0.900129 -3.370443 5.484488 1.6168029 -7.7869573 -1.0087401 9.238084 -17.270882 -1.8687367 -0.57142085 -8.544072 -2.6047928 19.050768 -8.44772 -7.502433 14.704961 -9.658549 7.670867 -35.665863 2.279575 -14.199417 -0.8960584 -9.854167 14.7585335 4.705201 6.432654 -8.534389 -11.148949 6.4637995 -1.5532229 22.486038 -2.327187 -13.484978 -3.4218287 -2.1230998 -4.21763 8.065084 -8.659602 10.051846 8.82375 -0.3501615 -3.8222628 -7.554239 18.359625 12.287289 3.833048 1.4380561 5.9783883 3.466191 -7.5400696 14.835372 -12.851378 -14.52374 -9.407789 7.9540462 -11.496322 -3.7482257 -11.044208 14.986273 1.6133707 6.5317984 -11.023022 17.429253 -7.5450764 -10.060652 -5.9271293 2.8561757 2.8001199 5.6102204 24.668034 -5.7506638 -7.614199 15.1770525 -9.099535 -8.626276 0.5547108 -8.306832 0.38291287 19.284481 9.395976 4.3649454 -4.073483 12.887583 10.480103 16.863062 6.255548 13.087511 -5.9219737 9.442767 -13.889725 3.2695646 5.7204347 7.6161904 9.544265	N-[(13Z,16Z)-3-hydroxydocosa-13,16-enoyl]sphingosine-1-phosphocholine is an N-hydroxydocosadienoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (13Z,16Z)-3-hydroxydocosa-13,16-enoyl. It has a role as a human urinary metabolite.
5281910	3.770946 10.1397295 1.4508246 -9.357319 -2.5925627 -11.032278 -5.6798983 4.2078876 -10.713864 7.2689342 12.975614 -9.87778 5.6223383 1.4803004 1.7446356 -7.248223 4.50408 3.599703 -16.460136 5.8017397 -5.0385494 -7.2554517 -3.3971183 -12.313558 -6.4211745 4.9770017 7.3889256 12.4640465 -6.821325 -10.87706 -1.3849959 -5.682596 -2.6338568 9.314068 13.687349 10.38396 -1.5227973 8.649879 1.8217754 8.293743 0.40351206 -6.102868 -0.21947837 0.02346167 -11.541047 4.494701 -0.4377782 2.9353914 -4.603015 5.232011 10.344564 6.2872586 5.2435102 8.5229645 3.884197 -4.314466 0.21871299 2.1808047 2.0859041 -6.300158 0.32541627 -10.489768 2.4316142 13.0938425 -1.6047367 4.0075884 4.8568354 0.5574806 3.9237688 -7.244091 7.6049013 2.1522295 -9.062298 0.87175447 -4.584905 1.84497 -8.010517 6.231849 2.53763 5.727719 -8.683335 -0.91443187 0.64496213 13.239592 3.957554 -4.365277 -3.194908 1.2039251 11.607474 -4.3146696 2.4914854 3.4099817 6.733222 2.1512332 -1.7824975 1.8138627 -0.40780145 -0.9544918 -2.5945015 3.4278984 6.2415376 2.3569164 -7.5388174 -4.5054584 -5.977616 4.033079 -4.93135 3.5506277 2.5622494 8.5982895 -6.446246 -2.2116761 -13.338228 -5.113247 -1.972047 -1.5251976 -6.4847736 10.01338 6.8817425 12.625965 11.636969 0.9445043 1.3121768 0.62871176 8.456859 -17.408083 13.903041 14.815155 -5.32624 7.827724 11.915082 -2.5037 -8.045616 6.830761 10.249207 -6.834138 -0.10977593 0.3811975 19.139637 4.086768 -3.043263 -0.06588754 4.8794537 8.780715 13.642653 -19.167389 -5.7525096 10.452123 -8.560236 -1.1970581 -1.6003515 -2.3397958 -12.000317 5.536653 1.0457177 -1.9282678 2.3638246 10.348471 16.295559 -3.5540292 -14.994498 7.337789 -1.8565061 -7.78863 8.275094 -2.779682 9.358015 12.066466 -5.5011334 5.379985 -1.5113623 11.830666 0.32526138 3.4555416 -3.4523764 1.6677272 19.275436 8.377772 -10.075203 -10.908213 4.5985866 -0.22751331 -10.037614 2.2589726 8.327312 5.9151077 -7.364013 -1.5376123 5.040482 7.891119 7.192981 13.83841 2.6147847 -6.5684137 2.8070934 6.064472 8.055494 4.1778774 7.8287363 0.5816767 -1.4278673 1.3793777 2.0139463 2.3300128 1.44029 -5.5939994 3.3392649 -4.4122076 6.287003 -1.2696173 -0.7010912 3.5479655 7.1601486 -7.2549086 6.762885 -1.173172 -3.998216 -6.285663 8.792398 -2.6837692 -2.870839 11.362418 -7.3404193 5.713531 -18.204193 5.2002788 -8.344561 1.6902298 -6.889568 8.6776905 3.7301369 3.848835 -3.7446628 -5.521441 4.4655347 -1.1989592 7.0701165 -3.8788528 -8.774825 -7.99635 -2.0167534 -1.1829294 1.2726414 -5.5195417 1.6565249 3.3823268 -2.251196 -2.019359 -7.719647 9.499223 10.929048 3.6067648 -0.066529945 4.31349 1.3216221 -6.1178436 12.469138 -3.0362651 -7.842412 -5.262105 5.637583 -9.237491 -4.6035194 -4.2930164 2.2556436 4.152486 11.485938 -1.3121578 11.978904 -4.673769 -4.601785 -2.6929533 2.3727996 5.5269628 3.573823 11.166093 -1.8003007 2.6996884 5.147006 -4.5886307 -10.459837 7.2459908 -2.4709682 3.517158 10.755002 5.9553676 0.63074875 -0.9571491 10.077526 6.99952 12.422003 1.3232787 6.716443 -4.079419 0.8888725 -5.7384834 0.7651642 2.3979893 6.933755 3.3198597	N-acetylleukotriene E4 is a leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an N-acetyl-L-cystein-S-yl group at position 6 (6R); it is a major bilary metabolite of cysteinyl leukotrienes. It has a role as a human urinary metabolite. It derives from a leukotriene E4.
5282900	0.98823214 2.6877427 -0.098128945 -3.9977243 0.611955 -3.2825227 -1.0396799 3.5296152 -3.2713768 1.9399089 2.2713916 -6.306879 -0.11949102 -1.3804946 -1.170403 -2.8238232 -0.44280738 1.3665161 -5.2208405 0.7559504 -3.8008742 -3.2920442 -0.19771396 -7.2952423 -1.3977982 3.418029 1.043234 4.2097573 -3.5174537 -4.154422 -0.15864025 -2.6796787 -0.45452672 4.7018867 3.323577 4.072094 -2.125912 7.0095873 -1.3892591 4.8347664 -2.1130881 -3.3697233 -0.22547057 -1.3450441 -6.382398 0.5547684 -1.4256992 2.0898628 -0.23299307 4.4989057 3.1876874 2.1432521 2.7590144 3.723689 2.4192345 -2.849554 1.8509092 -0.5518966 0.38109282 -2.1544542 -0.5587257 -6.990779 2.593912 7.2418156 2.3437753 0.5343389 0.5817732 -1.3101611 1.6208493 -0.4101208 0.7669097 0.41906807 -3.307365 2.946533 -1.6684629 -0.07199709 -0.83334935 3.1884532 1.1012256 1.2563353 -3.9906452 -1.7101319 0.5800442 3.8651645 1.5368545 -1.7010429 1.9790962 2.4171212 6.6668897 -2.3760154 0.8147969 3.2450845 2.233786 -0.18606973 0.86644447 0.4974907 0.082405 -0.65224785 1.9196684 2.8877926 2.6931775 2.1880746 -3.630588 -1.9162371 -3.807913 2.9094334 -1.0176443 1.7075148 0.74921155 5.0353003 -2.903506 1.6335516 -4.9516582 -1.2395265 0.2770113 -1.0601269 -0.31936252 3.1686769 2.9446971 5.069785 5.2496753 2.5482879 -3.984426 -0.7119528 0.93509537 -5.96735 4.038547 6.1111956 -1.0145696 2.3987863 6.510086 -2.5964215 -3.2966166 2.2786434 3.9389367 -1.7067094 1.3143044 1.908787 9.104481 -0.5744429 -4.051077 0.21671376 -0.048647955 3.8091834 6.13631 -8.682586 -2.6876688 4.779044 -4.00071 1.9370991 1.1364491 -0.6531712 -5.4139013 2.2766385 -1.9121425 1.3064893 4.529689 5.892216 7.749727 -0.40929648 -6.4282975 1.2444029 -2.7147756 -4.2770605 3.5711699 -0.6507798 5.001602 4.105897 -3.210242 3.583667 1.9519641 5.418552 -0.07092962 0.71702576 -1.6350362 -0.37232947 8.049828 4.1896367 -6.453252 -7.9176216 1.5575927 -0.12864278 -3.9163365 1.6717558 4.8415494 2.9048014 -2.166122 0.7013149 3.088132 5.1275764 2.1578288 7.2316985 -1.6644449 -0.61293566 -0.6052033 1.0458272 1.6613135 3.6713057 2.4134653 0.25815234 -3.627534 -0.24100867 1.7610061 3.0217013 0.62370026 -4.0057554 0.6446267 0.081874736 1.1009246 1.6321737 -1.0979555 0.37366593 2.0563314 -4.846681 1.0237097 -0.70508265 -4.5254793 -1.8340896 4.9606643 -2.5055947 -2.0687816 3.556258 -2.8263423 3.643095 -10.353391 0.85919315 -2.919284 2.1442263 -3.885005 3.7001953 0.34822682 1.0968523 -3.1389213 -3.3580978 1.4709833 0.10943431 6.204499 0.12048092 -2.9854405 -0.27417195 -0.49141264 -1.0097028 1.4155049 -0.92271674 3.1523974 0.36464673 0.71641 -1.4018389 -3.145989 2.822269 4.4538527 0.12950341 -1.2711595 2.0796998 0.086253025 -1.7962115 4.6802516 -3.2745404 -3.4123995 -1.9591217 1.3675346 -3.7471027 -0.60259193 -2.0461657 2.6768181 1.1450845 1.3329794 -3.7371895 4.484292 -2.3689322 -1.9218915 -1.9598387 1.123383 1.7434223 1.9973285 5.0708303 -2.3293943 -1.964233 2.614311 -2.150224 -4.009579 0.17156337 -0.031261817 -1.0225698 5.0913982 1.0628095 0.3225461 -0.5786914 4.0059466 2.0912998 5.130807 0.87444717 4.516218 -1.6407943 0.5086177 -6.381988 2.3791573 -0.058584116 3.1127896 3.7194705	4-hydroxylauric acid is a hydroxy fatty acid comprising lauric acid carrying a hydroxy group at C-4. It is a 4-hydroxy monocarboxylic acid, a medium-chain fatty acid, a hydroxy fatty acid and a straight-chain fatty acid. It derives from a dodecanoic acid.
46931099	0.29424393 3.6052608 6.0372176 -10.979234 2.7446485 -9.4226265 -1.5849189 8.099489 -5.6775846 5.5397253 8.436112 -7.1714745 2.6589642 -8.559181 -1.7768576 -6.994089 -4.338681 2.399529 -6.5046864 3.5702069 -12.627967 -9.198463 -9.498908 -14.468303 -2.5053039 10.468868 7.579339 5.1021743 -5.614105 -8.361334 -1.2352395 -10.0929165 -0.033503465 7.160658 4.6642785 5.3970823 -0.5521493 11.30269 0.07305044 12.474107 -5.6947484 -10.915626 -2.302812 0.38162246 -9.763133 1.8154722 0.5162139 3.663462 -6.0752687 8.616136 10.042768 2.6294606 5.728008 6.1474886 7.7080584 -4.6183863 5.63769 2.0039918 -1.3720275 -1.4976279 0.52061456 -3.5607426 6.837017 5.0209045 -0.9361273 3.5503027 2.4293554 -1.2871459 3.009899 0.5352291 1.0536917 4.6428814 -7.875785 2.0069084 -5.6103945 -0.8660265 -4.684287 -1.555707 0.46646112 6.3932424 -9.177873 -7.200875 -3.0818481 6.345045 4.899679 -5.5156536 2.1795104 7.1923656 5.918372 3.7420042 0.9599015 4.9373403 0.28273407 4.6414475 -2.834354 0.5108054 1.973769 -2.082135 -1.8202683 3.1329036 4.9047174 6.1809406 -6.3697286 -4.1781693 -3.0189087 -2.1988916 -0.3431881 -1.659013 2.0827217 8.991277 -6.7321014 -3.158525 -7.4981384 3.8993266 5.334984 -2.6913533 2.0703807 1.9526399 3.3245118 7.2416897 10.167749 -1.1598349 -7.52857 -2.0570757 3.319651 -12.1162815 10.7931385 10.393663 1.395755 5.6409216 12.534355 -1.6591225 -5.3942146 7.725451 6.057944 -1.9189862 0.16993438 -2.122058 17.460966 -1.2861594 -3.365389 -1.8399494 6.3486805 10.894853 10.1908245 -13.233508 0.03146802 9.185688 -8.286087 2.5114157 2.8383822 2.485892 -6.272817 0.42760405 -1.3783637 0.7233298 11.928807 6.2208858 10.482483 -1.1629108 -12.194393 1.3966054 -5.2868977 -9.00012 7.2342935 -7.8518353 7.5426793 5.8611298 -9.651752 4.5194707 -0.32786644 6.2168922 0.42017773 -1.0696138 0.44669855 -4.0439157 13.787658 9.043064 -12.547326 -17.292435 9.252669 -0.24874824 -3.9659047 4.2192616 6.948579 2.5448368 -2.950893 1.3552364 5.137232 8.38322 7.942346 13.812727 -2.3312438 -1.8417406 -8.320779 2.6879232 1.6967238 5.878906 4.903851 -0.47401574 -9.5370455 -3.8021173 6.1701636 7.990152 -3.6224508 -6.531934 3.6265635 5.456444 2.7324672 6.3962054 -2.3160233 0.25375473 2.1534157 -5.3732786 2.633519 1.4283674 -11.438923 -2.1991985 6.1077933 -0.5839589 2.5444245 8.628757 -5.973118 4.7951875 -13.563152 -0.16542372 -3.3107727 3.6546206 -8.115335 7.0996037 -4.399034 2.4405425 -10.040645 -4.7891145 5.931743 0.124626994 8.92703 -0.12792233 -0.29293147 5.338419 7.4515333 1.0588982 -0.43656427 -3.3511245 4.6904936 -3.8254898 -1.7742248 -0.4948985 -7.6923656 7.955683 10.536093 4.408627 2.2055328 5.6675453 -4.5223947 -2.617058 8.62663 -11.489406 2.3870814 -2.591282 3.3532999 -7.6064887 0.23421758 -3.613835 3.928343 1.4448233 4.6385536 3.5510583 12.507444 -3.843211 -4.2161965 1.1464239 6.019387 5.8232102 9.141081 -1.769773 -1.20855 -1.4621466 -3.2183473 -1.9139256 -4.55918 -0.87188506 -6.331718 -1.8411045 13.116103 -0.08016147 -0.08633819 2.153833 7.023471 -0.7928983 15.718584 -0.8159894 6.0869465 -3.8826962 -0.90019786 -10.074445 1.8275092 0.18699047 9.789822 3.7280731	Glutathionylspermidinium(2+) is dication of glutathionylspermidine arising from deprotonation of the terminal carboxy group and protonation of the primary and secondary amino groups; major species at pH 7.3. It is a peptide cation and an ammonium ion derivative. It is a conjugate acid of a glutathionylspermidine.
68861	5.016742 6.721985 -4.1667624 -0.52191836 -4.3377204 -2.3168225 -7.751253 -2.3237038 0.5018611 6.496635 6.5128436 -5.564354 0.7138626 11.930454 1.3457625 0.018550217 10.557095 0.37166476 -7.9232006 5.592412 -3.8545146 -5.0152445 -8.853952 -1.1914715 -6.341823 1.2728218 -1.9060235 13.229051 -0.12750784 -5.489284 0.48170978 0.85258865 -0.17221512 5.228093 9.129761 -0.8581174 0.21804927 3.9272282 -2.4290404 -0.6679725 -5.4020567 0.3940175 10.412776 -2.5783353 -0.7749268 -3.5883446 3.6315513 -4.1152763 -3.9054399 1.0469931 5.6364107 -2.711196 1.9103774 0.5222823 -1.3289346 6.380254 -0.50250804 3.475276 -1.2225395 -0.3002328 2.431233 -4.7176304 -4.976575 7.367095 -0.43766585 -0.37421286 2.2275465 3.500801 0.5951203 -0.6745519 -2.2258263 2.2383363 -2.8116775 -2.1627269 3.7146232 -2.9957054 -0.43714714 9.964924 6.324898 5.86485 -1.7269557 -2.8959827 -0.8508402 10.120902 0.7794676 -6.7730713 3.8278043 -4.2507153 15.211598 -5.9226003 3.120463 -4.1809278 -4.6054683 0.24397685 -3.4541903 5.7688885 -1.5686934 -0.55057067 -4.6918745 0.26247424 2.0854714 -9.804951 -8.080088 -0.24213652 5.2856727 3.1838396 -3.5930922 -5.966725 -5.7980337 7.846837 -6.3788757 2.1029675 3.3508584 -2.1304023 7.395089 -3.6465213 -1.4781415 -2.0052085 4.2688537 7.365664 1.4038038 1.2377177 -3.894709 -1.7002705 7.4977484 -8.47578 8.536373 4.0593653 -1.9059908 8.112829 3.6975346 0.61328703 -9.578623 0.4210815 9.076817 3.5276458 4.786801 3.1076205 6.453302 6.3970475 -4.6114955 0.9196046 1.7888837 4.9706445 -1.9908738 -3.0317771 -7.6915426 4.002328 -3.1477807 -1.0065444 -3.6082044 -3.4686944 -5.7651834 2.532343 2.470627 -2.1309166 3.725189 3.3599443 1.6616634 -2.0812402 -1.9694858 2.3444982 -6.9612966 -2.493276 -8.546716 -4.021734 6.6096535 1.0446019 -2.1285133 -2.9100463 -3.6936386 1.2366291 2.2973652 -1.1741211 -1.7790267 -3.7879636 -1.7899911 4.0323095 -2.6893673 3.7688625 -0.5279736 3.8622215 -6.249057 -2.1747787 4.550545 -0.10709987 -4.483609 3.7174416 0.23016357 2.0708506 7.9505954 4.2542796 4.5695705 -5.8575497 0.4071803 0.8931084 7.2825017 -0.7573849 2.7626925 2.1171923 4.285321 -1.5037239 4.752598 4.4671206 5.0123305 4.630419 2.678553 -2.3499892 0.958643 4.358233 0.04760237 1.7757847 -1.6493897 -4.457365 5.706327 1.3463283 -0.16702424 -1.8443397 -0.8983697 3.8146954 6.5443544 -6.163289 -2.787032 -1.216563 -0.7545674 -4.6758666 0.9060338 -2.4484823 0.68688285 2.176116 -0.8582235 -0.18288583 5.8595176 -2.1694112 1.2709954 3.6135447 0.7150282 1.3140267 0.4240834 -7.005421 -4.328773 -5.62226 -6.3608165 2.6825876 -6.668604 -2.8196015 2.5831552 4.320283 -2.4134107 -3.408308 2.0132215 2.0143166 2.2744164 2.6363578 -2.1896715 4.6734166 5.1165943 -3.0686011 3.425992 -1.2308012 -7.043648 1.3465501 -4.9677486 0.26152343 -7.111492 -6.216226 1.8382016 -1.3094455 3.7180915 -0.29254374 0.17827299 -0.7809272 -3.6671183 11.899998 7.191492 -4.1002936 -0.9457841 2.541591 -3.971871 -8.097746 -11.931995 -6.304181 -3.7327638 2.255203 1.1885617 -6.720466 -9.480166 -0.6482356 6.999013 3.7780821 0.652513 0.1868701 9.722989 2.1275692 -1.9291158 -8.687445 3.3382905 -1.6842724 0.14007077 5.83216	Dienogest is a steroid hormone that is 17beta-hydroxy-3-oxoestra-4,9-diene substituted at position 17 by a cyanomethyl group. Used as an oral contraceptive. It has a role as a synthetic oral contraceptive, a progesterone receptor agonist and a progestin. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a steroid hormone and an aliphatic nitrile. It derives from a hydride of an estrane.
86583470	4.2686553 7.3448505 1.0039103 -6.850381 -1.8801696 -6.7228756 -1.2887613 6.9485073 -0.59355426 7.7469897 9.490585 -4.7361183 2.7717562 3.3320591 2.8561568 -7.2223616 3.0014532 1.2370332 -11.984428 -1.7573948 -3.8383176 -7.4924717 -6.6928825 -7.0469823 -6.933219 -0.031465814 1.3602322 12.9771595 -5.7067714 -6.0621686 -2.982131 -0.9864516 1.6918249 2.4443216 10.636062 5.0334077 0.7950456 6.3523912 -1.216873 0.08987553 0.035310596 -1.762819 -0.7255068 -7.8249626 -7.5177464 4.665175 3.04279 0.40878114 -2.5174193 0.9618886 10.882 -4.2747955 8.424174 7.1914396 7.7377133 -4.0049033 -2.8101642 -3.1747866 -5.179323 -6.4571815 5.2903075 -5.8973813 1.7192726 8.893023 -1.69015 3.658919 3.446861 -3.3660533 8.060703 -1.2851812 3.7734814 5.1845427 -11.168413 2.4054751 -2.4673593 0.88868284 -8.679604 2.8356838 2.790007 -3.7947354 -4.717788 -3.1464024 -3.4153917 0.3428567 0.34028322 0.08149287 5.68325 1.0804713 7.4809237 -1.2876141 -1.4132788 2.5497532 7.144375 -0.14951637 -3.4377778 1.4381152 9.043847 -0.77412486 5.304915 -0.5418443 6.206427 1.97991 -7.508211 -4.436261 -6.315456 1.0771126 -0.66429025 -2.7405508 6.7588844 7.2205367 -6.2625904 -0.176429 -7.5073504 -0.60600674 3.431086 -0.8962202 -4.6006856 -0.7099129 6.1377406 8.250703 10.798637 0.5220481 -2.0279226 3.7637336 2.4953008 -14.289643 10.038562 10.044158 0.05148782 9.479485 4.9807963 -0.51876795 -9.787129 6.530169 10.155462 -0.18178979 4.8838477 2.1456826 16.597456 7.504674 -4.1595697 -0.30320698 -2.3491595 6.8926783 8.651032 -19.203577 -0.62312424 8.583849 -11.397554 2.6895561 -0.84754413 1.9301944 -14.489452 1.7264063 3.8443358 0.80917364 7.6762404 13.044698 13.202847 -4.391375 -10.705996 4.3897524 -6.1541567 -7.1539655 3.2838576 -3.7605102 4.9359665 6.8463464 -9.751747 1.8157046 5.7567163 10.80573 0.9389853 -0.10942389 -5.7822223 -4.4274693 12.791823 8.038935 1.1569372 -4.747406 -1.9745421 1.2152214 -7.0628967 -1.9455035 4.9994855 1.065786 -0.9652912 -0.034031443 1.1821556 0.99830043 0.992916 13.323383 4.324139 -2.296357 -2.6353202 1.4702694 7.491124 -0.8103174 -2.3180304 3.0320933 -5.566736 -1.6132616 6.4092865 8.198638 1.8200591 0.59345096 1.6439211 -1.4514686 5.272056 5.1099825 -4.718697 1.1772125 -1.3393401 -6.2495956 0.69959235 -2.5348802 2.4503262 1.1578612 11.241221 -0.023023427 -2.2557828 5.3473167 -6.161482 4.640274 -9.595754 0.6820616 -2.8615294 1.3967767 -1.0355923 1.0255448 -0.29548055 4.531525 -3.15079 -4.2348213 2.4447865 -0.669827 6.0452642 -6.579828 -3.6732912 -6.647793 1.0215516 2.874346 0.048285216 -5.7942424 3.1946518 2.5257094 -0.80186427 1.235883 -0.64165914 5.545932 3.1908782 -0.5337269 1.9233683 0.15953209 1.9332212 -0.9021832 2.7037008 -7.580148 -2.6633024 -1.9545735 -0.9827513 -7.7681875 -1.2191964 -1.7189232 3.5898123 2.8920438 2.4629056 2.2431803 3.969305 -3.9762847 -3.3202744 1.4171456 6.469134 -1.2760158 5.1193805 8.346679 0.26394108 -5.3337665 3.2994657 2.5236013 -3.5841796 3.2911596 -9.122941 -2.2472346 6.486582 -4.0683885 -0.12528454 -3.2935784 7.2172256 4.6730657 8.62343 3.0265107 5.028576 0.20167238 1.4459369 -5.294746 -2.3719723 5.6363707 4.45825 4.5914803	(2E,6E,10E)-omega-hydroxyfarnesyl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate; major species at pH 7.3. It is a conjugate base of a (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate.
10458296	0.008565575 2.5230162 -3.7042718 -7.484553 -4.1460185 -9.615556 -6.3123336 4.074103 -2.0597887 7.3708115 13.77838 -11.0625305 6.0315733 12.784312 11.081302 -3.775327 10.249561 -0.5240184 -18.675411 0.37873152 -2.4019372 -12.475913 -1.066483 -9.860758 -0.7096325 -2.967276 4.3727436 19.886038 -4.4394417 -5.3980837 -1.0510467 -3.22443 4.4969125 4.407877 7.2969933 6.641778 3.4403183 4.6912866 3.016634 -3.509582 3.1189055 0.1694698 0.87179714 -14.693632 -0.45638892 -1.2521131 7.2735567 -4.8170757 2.3877258 9.753276 9.842006 -2.2382073 7.569404 9.223439 0.21411 3.7437258 -10.256453 -3.721198 -2.7334216 -5.8158836 3.666435 -5.6674604 -1.6330621 7.526545 -3.9441576 -0.0019403994 4.920767 1.7078811 2.420181 3.7927873 5.489259 -1.6478388 -9.793915 1.18328 -2.9345508 -5.1690598 -9.735226 11.595486 11.740978 6.126242 -1.4035374 -4.514974 -3.2324305 3.4653182 3.0779612 -3.9813561 -2.1825206 -6.5110655 11.387551 -3.2483325 -0.8399349 -4.8653665 5.26901 -0.67971903 2.2673786 2.861211 4.7546353 1.1508361 -6.664182 -2.736206 3.6336927 -10.95277 -11.83337 -3.8111339 2.7339299 5.207804 -0.84881204 -5.4546766 4.441877 -0.9358382 -6.083729 -0.745308 -9.2028885 -3.6198506 5.9250755 -6.0321264 0.030230165 1.2746276 4.8690057 14.761686 7.802298 -0.09648565 2.137574 -0.90669024 9.799296 -14.815643 9.810955 8.548353 -7.072553 8.004129 5.287052 -0.09745331 -15.501697 2.9575121 14.428355 5.5329833 -3.1905744 -1.3226656 14.440882 13.5856085 -7.0373855 -2.2945058 -3.678475 8.590013 10.940771 -20.539215 -4.584709 0.66949236 -12.667855 0.25359127 2.5900083 -4.5152974 -22.49279 7.1034265 -0.2694832 0.7469839 7.044159 7.5417166 7.2940054 -10.5608425 -9.630402 3.7480886 0.7480488 -9.720623 8.593537 -2.2827482 11.570801 11.476184 -8.495452 -5.13126 0.9079189 11.685207 5.77152 1.1160111 -2.5726216 -2.771575 9.283661 5.590894 -7.2082834 0.88532454 5.5361423 -2.6094806 -15.081787 -6.13059 7.919117 -1.8113784 -13.362177 4.3368597 -0.7181233 3.3945482 7.033897 6.3270044 3.1805208 -1.1745689 -2.1812205 1.0394583 12.352549 -3.1096978 1.7908565 2.1504216 1.9508357 -8.21884 4.370937 6.1505136 -3.524364 -2.3522363 3.3461235 -6.974559 7.518909 0.86932236 -6.705054 9.661888 1.8896531 -8.701687 7.1528287 -0.855548 0.64650214 1.5998199 2.457283 -3.1333914 3.7776325 -1.9792114 -10.217404 2.5268817 -10.141695 2.7999685 4.249496 -0.45435736 3.4713624 -1.4074993 7.0218554 10.9357 1.4900227 -6.8545437 -1.4266114 0.04302021 -1.8095573 -3.7350318 -4.9508147 -10.863599 -0.19674326 -1.2307761 -4.5096307 -1.5562842 -0.3604404 1.1074591 0.8051981 1.1307969 -5.536438 4.4242296 2.229358 7.858117 2.2724652 2.1043882 -2.8700368 -3.5525541 6.0526032 -7.7169714 1.0085945 -6.9474745 -1.8110727 -11.556993 -8.76385 2.8450596 -9.1360035 5.314647 3.8164237 3.9602175 3.8684313 2.7118366 2.6776822 -5.427461 0.73645693 14.988581 6.143683 -1.0952075 4.083612 11.543761 4.5006137 -1.6695427 -17.794449 1.5780425 -8.72241 6.354182 8.055464 -6.1361103 1.2694741 1.2558403 12.02087 6.1888638 5.6142054 3.0300114 9.698195 0.22328287 -0.7566182 -9.234785 5.8146214 -0.34712166 4.6756506 5.0263424	Mallotophilippen E is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 3, 4, 2' and 4', a prenyl group at position 3' and a 6-methyl-6-(4-methylpent-3-en-1-yl)-3,6-dihydro-2H-pyran ring fused across positions 5' and 6' It has a role as a plant metabolite. It is a member of chalcones, a chromenol and a polyphenol.
14454445	1.5823177 8.995167 -9.350027 -2.726616 1.5558858 -6.2418747 -11.650261 5.5615654 -3.6410031 8.41977 8.550408 -12.61997 1.1260169 13.411114 8.008718 -3.9653537 5.415169 -1.1612284 -15.024971 4.1344295 -3.9173388 -5.795805 -2.3375282 -3.0691853 3.180737 2.0021734 -2.7942324 9.406708 -1.6125414 -11.064646 0.1705758 -1.1119229 4.207464 7.4939137 0.3531655 6.4424996 0.80284184 4.8279305 0.56072384 -1.6115197 -2.0917673 5.0778823 3.7300963 -8.90629 -1.3915329 -1.7133806 8.674263 -6.387543 -1.2891408 5.7342405 7.120556 -3.4021707 5.09961 3.8642435 -0.7001636 -1.3504238 -3.7996066 -9.111026 -5.027462 -1.6521627 4.3403816 -2.070548 -0.8178808 -2.5861633 -4.205475 1.033441 0.51445764 6.179448 -4.1926365 2.8999147 3.2590494 0.9817101 -6.085923 -1.6382842 -1.9644454 -2.5095875 -4.7508335 4.6189747 11.325283 9.983101 4.1969094 -4.7536483 0.86961055 3.093404 -1.7726858 -2.0909405 2.3424168 -2.1497524 7.364602 -3.7748346 -3.2407575 -4.1897383 0.35012066 -0.1800158 1.4816953 3.4974077 1.8002863 -0.4679612 -7.531706 -0.93377435 -5.620181 -8.611826 -7.36739 0.16943675 6.465525 -0.32760006 3.0762799 -7.671414 2.5851662 1.5779595 -6.160872 -1.2878242 -5.1285887 -3.2775695 9.569452 -1.9933453 7.951204 0.87221193 -0.8720271 7.6603503 4.0540543 -4.225141 -4.3943686 -2.0861523 7.53444 -7.0710206 8.050648 4.471776 -0.7008383 6.0626225 8.612879 2.7935805 -8.438301 0.9680957 6.0957212 3.1332846 -1.9033643 -1.7750951 2.391479 9.453384 -2.5563536 -3.0560658 -1.7583699 1.7528684 9.690411 -6.247342 -2.999594 2.47214 -9.002269 1.3651602 9.143556 -6.9976387 -14.383873 1.4791288 -3.8729806 -1.3400056 5.950761 1.7787341 -0.8538612 -7.782068 1.2736189 -2.6548753 -5.9114585 -3.283411 9.821355 -4.1856503 8.428379 6.3593354 -4.776992 -4.3640904 -0.85963756 -1.8064384 8.272507 -0.10884947 4.5459094 -3.7813673 5.2964106 2.2950852 -3.1535475 1.2675129 8.7065735 1.2338542 -5.5506907 -7.364939 4.837064 0.54668546 -11.34677 5.447767 -0.52783275 1.9634285 9.5312195 -1.9402404 -2.5644886 -0.4115166 -8.148379 -3.499375 1.9870162 -1.4319106 0.13557984 -1.8452957 -0.47310835 -13.613944 -0.5195031 2.504963 0.46080378 3.5650504 2.1695395 -6.290913 8.56983 3.527891 -4.5508637 14.381432 4.1520014 2.895792 4.8829045 1.3850224 -1.9365649 7.957325 -1.4270476 -6.78804 3.376922 -13.51509 -9.386612 -3.2576249 -8.049794 -0.77030563 8.853647 -5.984793 4.512792 -6.115884 5.115108 15.577654 1.2939111 -6.3260846 -2.4591482 2.773039 -1.2478225 0.03430769 3.740082 -4.3085194 0.7206645 -5.922278 -5.3951836 3.4530716 -6.608099 -5.7695026 7.420205 1.2741908 -4.9375954 2.2371478 2.1362524 8.479586 5.9859085 1.7690461 -3.176644 2.3159144 3.4536338 -1.9617584 1.2085282 -10.402583 -0.11211089 -2.6230779 -7.064412 5.762705 -8.445377 -0.15441193 -0.6175897 0.55205023 -2.677766 7.0458307 0.956956 0.077682026 0.56243634 6.594359 9.407176 -9.585576 6.148732 8.588259 2.4403389 -0.03698016 -6.8808317 -8.532797 -1.7228217 9.040866 5.2624273 -5.6814137 2.9145365 2.3167005 3.009099 -1.4095876 -0.7982744 1.9375279 6.706444 -4.063948 0.3706299 -6.5407085 4.3373175 2.5668774 -2.6906629 5.4565206	New fuchsin is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the minor constituents of Basic fuchsin, together with pararosanilin, rosanilin and magenta II. It has a role as a histological dye and a fluorochrome. It contains a new fuchsin(1+).
91826583	-8.704426 22.783772 12.03837 -1.4339963 2.3103836 -62.797104 7.4630895 -2.468928 38.70038 13.031349 -2.460812 -15.202593 -31.908659 23.561346 17.292118 -7.962812 17.749775 -27.416925 -77.14227 35.853374 -18.796658 -48.180187 -34.681866 -14.691107 -29.771841 7.959447 6.636439 19.459501 5.873117 -19.021883 7.6705823 -5.2161508 9.066634 27.76592 55.381054 -0.99130505 -15.988916 32.45933 6.296894 -0.23422483 -35.582333 12.63649 -6.9269753 2.9515722 -9.023561 -0.88120854 -3.4863496 21.289787 -2.2568996 67.00263 22.368784 -10.113277 31.982777 2.862752 49.635735 1.7818546 -13.249425 31.08346 -12.342833 -5.4714174 13.336279 -23.069118 2.191224 18.01962 -19.212254 -0.6996851 13.563013 13.915177 -2.2838624 -25.214437 1.6527919 14.159476 -32.974346 15.15893 0.9208875 -21.140148 -54.607426 36.361877 -2.921213 8.69248 -30.84129 -22.088598 -16.311373 9.460451 17.443172 -7.178021 28.31521 7.3138323 24.4007 -11.665318 -4.805844 -1.1867156 -1.5564724 9.942827 -6.042793 -15.770882 26.746534 9.702472 2.2972174 -12.388967 30.835918 -3.9031126 -42.811848 -1.1107473 30.472843 14.384457 -3.252402 3.2887962 4.628181 15.340053 -23.567059 20.48955 13.063536 -6.449384 46.387836 -30.381254 -13.146357 16.366468 33.16073 24.413363 29.84915 11.021458 -35.714146 -11.897242 20.28182 -63.46969 51.93626 24.45942 -40.686592 25.300102 -0.8323778 12.054538 -39.083897 52.30499 67.75334 15.104932 16.655758 -11.245534 47.04238 43.99833 -26.463259 -0.59294295 11.1273575 12.524817 68.759834 -22.11288 -24.830435 50.898617 -40.610653 6.8991323 28.332937 13.573269 -29.700645 12.642898 -1.1525 18.41838 57.883015 30.8636 61.58486 -14.729405 -57.684387 4.36661 -26.63534 -0.87235844 18.481674 -7.6975765 88.73741 24.773762 -34.377586 -1.0280241 26.229277 36.31842 24.663612 -6.8595366 -10.251452 2.2455673 38.904102 38.73592 -9.606114 -5.7395444 -35.06832 7.430842 -31.467794 0.14042643 3.0327067 -12.811661 9.201741 -25.52528 10.634016 -3.6211228 20.266417 17.107178 8.104058 21.692085 4.039125 22.205564 5.0036955 2.6480792 6.89212 7.461346 3.3804133 -4.424188 17.630419 43.256817 17.088984 -2.7646747 -8.76903 2.4162827 -1.9487174 25.406197 6.6094155 -9.12362 -25.004353 -13.295567 -17.296576 26.741875 -5.5353565 1.3134314 14.152894 -19.638876 -7.5242763 -4.180903 -0.77787256 29.410007 -12.704422 -31.085386 -31.255135 9.207078 15.724093 14.64755 0.69164044 8.180506 9.702765 4.83618 -8.252597 4.264432 35.017796 -2.7579064 -44.107964 -20.131514 -11.0751915 -4.79224 -2.510697 -7.155658 27.202536 8.316657 5.6557703 -23.204435 -7.6143746 -8.457473 10.7813635 10.44939 -20.74632 19.433569 21.17674 27.764595 0.042028368 -46.630924 -20.503849 13.422714 -24.271908 -18.601643 7.5297866 -4.0488377 6.622913 -12.696759 22.318602 16.907082 31.357098 -5.8188124 3.3078682 0.6523933 3.6793518 2.2814183 48.066154 43.77929 -5.188091 -21.40745 23.043074 20.668188 1.5302112 -10.500571 7.055927 1.9399531 30.504383 -27.985653 -19.390093 -14.206612 38.761703 10.925889 13.754833 -18.98829 54.857796 -5.413047 13.604456 -46.24507 -8.233609 -13.044379 25.23838 11.6312895	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-{alpha-L-Fucp-(1->4)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)}-beta-D-Galp-(1->4)-D-Glcp is an eight-membered glucosamine oligosaccharide that consists of the disaccharide beta-D-Gal-(1->4)-beta-D-Glc, to the glucose residue of which are attached alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc and beta-D-Gal-(1->4)-beta-D-GlcNAc groups at O-3 and O-6 respectively. It is a glucosamine oligosaccharide and an amino octasaccharide.
132282496	3.8914163 4.717492 3.0425904 -7.9738593 0.7257402 -9.65508 -2.799078 5.6440563 -1.8907305 5.4978256 6.163123 -7.6267796 -1.2302191 -0.08959103 -0.07910353 -3.091313 1.3010342 4.1396375 -16.112019 2.845748 -7.1975284 -9.659894 -3.5690076 -15.204273 -6.658134 9.154578 1.7373605 13.155848 -5.2183867 -6.229197 0.921868 -5.452323 0.020591293 7.7724752 14.113223 5.833868 -6.11603 17.173851 -3.399002 6.6597633 -6.00885 -8.420991 0.4303111 -1.0189269 -8.82284 -0.07851559 -2.4767666 2.9568377 -1.1245133 10.837309 9.543391 1.3061616 8.643869 4.3841715 8.34803 -6.551055 -0.54096895 2.3433049 0.15168527 -2.6093757 -0.6895077 -10.715204 -0.6418221 14.508255 4.916807 -0.7177795 0.15777226 0.7590927 4.2949038 -7.3101544 0.77015185 -0.44178396 -8.172227 7.1990075 -2.1660414 -1.7893662 -7.1161118 9.908694 1.8164625 3.1441667 -11.461872 -4.706901 0.018263966 7.4093933 3.9868438 -2.0815144 3.3865323 2.4337094 13.65901 -7.1341524 1.8592522 6.7694 6.492167 -1.0481738 -1.4296763 -2.9155188 3.0350716 -1.311515 4.817412 5.9164443 8.672164 3.175443 -8.071057 -1.6327873 -4.8566957 7.9618907 0.38648453 -0.5578082 4.3394737 11.220541 -7.208381 7.1283994 -6.5594687 -2.1066582 7.556727 -4.4705777 -3.0779665 5.2383823 9.581332 11.447531 14.869198 3.62012 -8.814713 -2.3769524 6.1117373 -22.30073 11.622189 12.121529 -4.262267 8.119077 10.242902 -8.03805 -9.256193 8.724242 12.385795 -0.6236535 7.7046385 1.8104185 16.266958 4.4948583 -8.2668295 1.7392867 0.77891535 6.1078644 15.660063 -16.561754 -8.422102 16.890804 -11.335042 1.2344179 4.9908853 1.7814534 -8.0237 2.265726 -5.7422376 5.584315 10.313392 12.552873 19.229252 -2.720456 -15.813758 3.3246195 -7.393595 -7.137988 8.31452 0.35640168 12.194784 13.78845 -8.082668 6.7266326 6.1949286 12.186634 -0.23093939 0.42506105 -3.1184618 -1.1608359 16.349138 8.011114 -12.002717 -12.063521 -0.5549733 1.7769364 -8.671387 1.0846047 6.743255 2.8038316 -2.8030791 -2.067781 5.3646755 8.921402 5.3334365 15.009176 -1.8767679 0.41282535 -0.5096704 4.985399 2.3438902 6.599064 6.7741256 3.1910844 -6.992951 -0.22865081 5.9748187 7.773433 3.5943537 -9.200808 0.31918618 -0.790381 -0.32909346 1.8980166 -3.8363085 -1.742401 2.463386 -11.528327 0.047528744 0.678367 -6.342124 -3.1445 7.853349 -4.987975 -3.0634577 6.0276985 -6.1574087 6.723053 -19.021301 -0.21330708 -7.9845557 0.39884123 -4.5303307 7.9839907 0.4296588 2.8143544 -4.02065 -3.4031272 -1.0686909 -0.127238 14.66467 -0.68379974 -8.260077 -2.0157084 -2.0639338 -4.525442 1.6146297 -2.6863842 5.843245 5.0577593 2.8162959 -2.9368148 -4.2902503 6.1901245 7.7052717 0.04619482 -2.8843858 4.3287563 2.9204195 -0.59815085 7.418978 -12.755301 -8.450362 -4.052373 -1.8908405 -6.8629737 -0.9413089 -4.77546 5.0077996 -1.3481729 3.4681008 -6.1251955 10.130818 -3.4099905 -6.2018967 -3.4784117 2.6308532 2.5758102 3.856321 14.7066965 -3.4201396 -6.712169 7.3323317 -3.349973 -6.053924 -2.0700297 -2.9946775 -3.1492388 8.896246 0.5856149 -0.7257261 -2.6514564 9.776604 7.2116466 7.7934327 0.089709334 10.339994 -0.20971249 4.1228805 -10.856517 5.334538 -1.7016252 6.2377057 6.8740563	Oscr#37(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#37, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#37.
146170795	-11.512127 35.052032 16.974342 -7.8986244 -3.9146426 -84.18412 6.4845467 -1.2229972 44.799603 19.24509 4.041503 -21.490986 -39.0691 22.068361 18.006062 -8.327514 24.068111 -34.26302 -99.77188 50.7872 -26.781998 -68.70202 -49.964832 -24.992237 -34.29136 11.680082 15.667314 30.55556 4.4389973 -29.320986 13.032876 -16.528177 8.318734 40.544422 69.2081 4.9376655 -23.73269 47.098103 4.5860486 1.9175631 -46.532856 19.84893 -2.0433393 1.6906277 -16.728796 -0.32497633 -5.532681 33.71388 -11.913627 86.447075 34.823368 -12.783826 41.867287 11.923828 58.717 3.8187084 -10.482717 47.45715 -15.674519 -13.6903105 22.073572 -33.81449 9.401421 34.043533 -28.602434 -2.6463552 25.956453 14.479095 -1.2504654 -27.84124 2.4323153 21.43212 -48.225475 15.366854 -1.9476073 -24.469013 -68.84988 47.67621 0.7944906 15.400614 -44.14111 -32.806396 -21.299952 15.621514 27.952023 -16.222267 36.7027 15.277172 41.373558 -10.857838 -3.6122656 -2.0870788 -3.1646473 18.380249 -9.175858 -10.525322 34.83327 8.7644005 -6.115064 -15.386323 44.37706 -4.405058 -58.953465 -8.872528 35.384365 13.597679 -11.823124 7.6343045 5.2496424 28.073576 -31.628403 20.749264 10.058268 -7.6381617 64.72168 -40.23694 -20.858982 25.391758 44.23269 35.58378 35.126453 17.824503 -51.514954 -14.6272135 32.51679 -79.77939 67.20876 41.90079 -50.101154 35.40993 2.3075829 22.114004 -61.26547 71.763306 91.76983 13.989452 16.628654 -12.447943 77.857285 56.412167 -35.512844 -2.890027 13.755244 23.969818 92.83488 -44.843357 -33.25061 71.88884 -50.85896 9.037481 29.552835 22.880066 -44.937313 17.748377 5.8420653 25.058527 81.108734 48.10566 84.529396 -19.560455 -78.47941 -1.9175105 -40.572952 -3.888417 22.172125 -13.258701 118.18231 30.36338 -50.060646 3.3839526 32.314323 46.609615 38.585194 -13.861609 -16.798613 2.1149616 68.8516 62.52229 -19.326212 -14.798468 -42.442814 5.221284 -45.316227 7.9039955 9.552826 -8.607877 9.480293 -28.376059 20.999807 -0.42578596 33.54139 26.663017 13.303602 22.523592 5.210492 32.447273 15.965457 7.1484118 12.749317 8.366367 0.87251514 -2.1895616 25.712574 57.39955 25.137835 -6.43122 -4.4737196 -0.5152822 -0.6374592 33.704876 13.455192 -11.610766 -30.824987 -16.00571 -15.759307 35.58285 -14.319268 -3.2294679 25.275953 -21.093655 -6.651348 1.5481018 -6.601555 45.08204 -29.386438 -37.66475 -41.012177 22.018866 11.627022 27.939734 1.7531393 13.794731 7.1129093 2.3373318 -2.8190331 3.5842667 43.9611 -0.57879066 -63.46268 -32.615273 -7.282581 -2.1609411 -1.083457 -11.812927 38.050274 5.079693 2.6553752 -27.343018 -14.817297 -5.188316 21.6257 14.560528 -24.833504 25.467781 24.05312 29.796669 4.5335813 -60.644352 -24.254177 15.027278 -27.465626 -31.440252 11.246081 -5.850597 11.35096 -18.034925 31.257143 23.749832 46.437157 -16.591232 5.9349756 5.9052696 0.37562916 5.6937847 67.45283 60.492622 -10.824492 -29.993025 26.856941 26.718338 -0.92031866 -7.56176 10.7049055 2.4015965 44.995594 -37.846104 -25.900866 -11.153305 51.631435 10.818994 29.496767 -32.377346 79.39734 -12.39642 15.435671 -71.91667 -13.821183 -17.165932 38.737427 21.685066	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-beta-D-GalpO[CH2]2NH2 is a decasaccharide derivative consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose units connected via a beta-(1->4) linkage from the galactose of one unit to the glucose of the other, with a 2-aminoethyl group linked glycosidically to the galactose residue at the reducing end. It is a decasaccharide derivative and a glycoside. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-beta-D-Galp.
66066	7.3313704 4.688318 -1.9262902 -4.606386 -4.26726 -6.2816586 -4.435889 -0.036695562 0.5217423 8.772345 6.9159136 -9.595343 -2.158153 9.768586 0.5327168 1.0049458 8.414052 -3.8583453 -9.092481 5.984115 -9.599799 -7.6479836 -9.161758 -3.1991937 -10.560973 3.2552335 2.1538138 18.145992 -1.5361382 -6.512017 2.5095305 2.745138 -3.6879525 7.3136415 13.53704 -0.022063538 -3.1267 4.8206425 -6.9763474 1.4065405 -5.4384546 -0.39044514 10.116796 -0.45059523 -3.9847 -3.1826751 3.7364945 -0.976914 -1.1749105 7.1915803 5.6891265 -3.6460779 5.616762 -1.4784273 2.8999043 5.078527 2.258106 6.7532873 -1.5913345 -1.415797 5.334816 -10.247511 -0.9649527 13.594746 -3.6469035 -1.9888766 3.469699 4.8899503 2.9731998 -5.319659 -6.6101565 3.5567 -7.232762 -0.18325092 3.6389172 -6.1620784 -2.9843361 10.226899 4.248485 4.645486 -4.5785623 -0.067470044 -1.7119982 9.382743 3.4562461 -9.064788 6.488795 -4.8302283 15.242498 -6.1834087 4.6732354 -1.8238089 -3.298483 1.5845575 -3.1941295 6.5439243 -2.8284016 1.8822858 -3.8520658 -0.14235975 1.8733051 -7.827474 -9.196813 1.4198471 5.72299 5.4096284 -9.781099 -6.3421044 -7.1696286 9.999091 -9.780387 2.0867848 4.568089 -0.12564792 6.484666 -7.0572867 -0.69109786 0.8961364 6.63627 9.709671 4.607174 4.93867 -4.514585 -1.0602307 5.975817 -12.519136 11.162752 6.3381248 -5.8161573 7.436728 7.079443 0.24845329 -10.959362 2.4504423 6.8797207 0.33943915 6.6973386 5.234444 10.348905 6.017197 -8.25511 1.3321369 0.85577583 5.531017 0.55366844 -6.437586 -7.090818 7.044384 -6.0970373 0.38817728 -4.721993 -2.512754 -7.297302 4.241322 5.3084164 -4.024533 5.177519 5.50704 7.6979275 -3.166901 -7.925717 1.6122894 -7.3981776 -6.196984 -12.128453 -2.7594488 9.170388 2.8061278 -4.5923467 -2.8269706 -2.7660327 5.493587 0.43452403 2.3096251 -4.314207 -4.5807076 0.96055347 11.016536 -5.822372 -1.73743 -2.1436672 7.393672 -6.0164337 1.0975951 6.7811685 1.5667686 0.01654334 -0.9994782 4.191596 6.550775 7.7050395 9.348214 4.3057575 -8.534593 2.9610016 2.6807344 6.0130415 2.1924098 3.9188967 4.6827106 4.6306224 2.8157437 6.834714 7.9386463 5.2651315 4.934042 3.4380698 -0.41095483 1.8742938 6.0675855 0.116212636 -3.9678571 -7.045338 -6.8044386 0.43290684 3.6106439 1.4045645 -4.4929223 -1.1288346 -0.15784498 4.4061885 -6.527881 -4.222064 0.54232 -1.3360165 -6.8412447 -5.9439144 1.1319747 -2.7586672 8.98418 -0.6204804 -1.7080233 3.127197 -0.4614882 3.9672563 3.0051203 5.2576756 1.0447438 -0.107745916 -8.044403 -7.9171896 -0.8917191 -1.961605 2.0318909 -4.731235 0.9961247 -2.0259385 4.6653905 -3.8669164 -5.3056893 4.3178043 0.42322928 -1.8066947 4.8739424 -0.4104108 8.075837 5.9383955 -4.3155346 -0.7180398 3.9183865 -5.747194 2.4003606 -5.4449396 0.5472461 -3.5815275 -2.1115856 2.1636121 -3.5638056 6.9402685 -0.6835447 -2.8371053 -4.518529 -5.0938663 4.9519277 9.827709 -0.68802005 -0.5784514 -2.6039975 -1.2992666 -8.421963 -9.834295 -3.6001658 0.7335708 1.0773776 2.0748239 -7.8600874 -13.213711 -2.7229717 10.971446 4.6784644 3.3732986 -0.8182721 13.191688 -2.4246838 -4.810602 -13.764141 0.61093557 -2.8081045 1.1648889 5.555892	Epidihydrocholesterin is a 5alpha-chloestane compound having a 3alpha-hydroxy substituent. It has a role as a human metabolite. It is a 3alpha-sterol and a 5alpha-cholestane.
71306369	7.3472414 18.793364 5.094039 -1.6900276 6.005011 -26.56364 -2.8752835 14.51201 13.679928 8.587401 12.6569605 -14.362733 -9.718581 14.327551 5.5798507 -9.289024 3.0827434 -2.7561972 -29.913033 12.739259 -16.827782 -16.20583 -21.916761 -5.4673114 -16.185802 4.6877747 -3.0195684 9.482833 -3.1057303 -12.9025545 -0.44547272 -0.30484796 3.7369533 7.2501245 21.632492 1.0470407 3.1954877 12.706856 1.0267245 -3.4638796 -16.124489 4.0090017 -3.6482332 -5.3887205 -11.101117 4.816817 7.5890913 -0.18155646 -3.5922136 4.8788905 20.993229 -6.887243 13.13963 7.1924996 19.240002 -5.308517 -4.4561534 -3.4295397 -13.482355 -7.3796287 8.016077 -8.791602 5.1238036 6.257192 -3.612522 1.6562793 5.7732296 2.0538194 5.2515244 -4.512184 2.2049925 5.570615 -15.876989 5.3960814 -1.3120621 -0.45518398 -18.604118 9.665744 2.467964 3.57249 -4.723393 -11.993456 -3.0885813 1.6134741 -0.906105 -0.7422801 18.24094 8.419629 10.504197 -6.575668 -3.4244173 -2.2392974 4.5262012 -2.9516032 -9.330101 0.2935799 16.1896 -1.0082512 5.29714 -1.5649993 9.376994 6.1165385 -15.691141 0.05251591 1.9476206 -3.1274328 5.234355 -3.3297913 7.1578445 15.475797 -13.911704 -1.2805482 -1.4681925 -1.2742823 21.379408 -0.9647464 -3.3552027 -4.2480617 16.922714 8.329584 19.990454 -3.004263 -27.586987 1.0040102 9.868226 -22.647926 26.0122 14.946113 -2.8858585 16.693163 5.147072 3.5055044 -16.129755 16.785072 27.6915 4.826853 16.141567 -1.7218484 20.00865 15.580937 1.4226153 -3.245009 4.085036 10.092037 25.483105 -11.597465 -2.9016335 26.803333 -17.0944 2.690388 16.230333 4.425552 -22.859926 -4.0621095 -0.7816104 7.7451773 19.476912 17.64225 17.72173 -5.952458 -11.392821 2.3722894 -20.599472 -5.014848 6.9269037 -13.617387 30.170408 6.775044 -15.915923 -2.681187 10.290426 9.385673 13.435822 -9.370172 -0.8407135 -4.1962466 15.815611 6.5216146 12.0185375 2.225108 -7.3778872 4.253401 -6.7455006 -7.2368307 5.273329 -5.7112226 3.1142936 -6.8438783 0.89325607 -5.5874844 11.761274 8.973436 2.6420598 2.5763912 -8.765214 5.285407 1.7821548 -6.185973 -6.872392 0.12194055 -7.2962446 -8.637462 9.591025 17.61183 8.222548 6.2229304 0.44046023 -4.131862 10.38615 14.437672 2.4285135 -0.7740828 -6.757986 5.0616493 -7.206865 8.458098 2.6639383 6.6128473 11.052227 -2.888598 -5.185773 -14.849592 -5.6008167 4.7229047 -6.993098 -15.099208 -6.3587623 -5.5235934 4.152554 -3.9802468 -2.4586487 9.461318 1.6120718 1.0916936 -1.7472582 -1.7396185 17.041409 -4.6782146 -5.3575206 -6.4603567 3.0342903 -6.54916 -5.8789043 -5.7921844 13.858472 0.71306044 2.3960123 -4.0798497 -0.25998312 -4.277838 8.191631 7.0350294 5.0226917 1.3172054 4.167702 12.846919 -2.7885723 -19.860313 -7.7947803 -2.0305216 -3.4283686 -3.0481284 2.3460007 0.015535556 5.4713163 -6.3252997 2.4328647 3.3888824 4.471639 -1.6813179 1.2564731 7.7884917 11.81757 -7.285526 22.173777 10.96199 5.29188 -15.568339 1.4990896 8.253909 10.069437 -12.213045 -8.809273 -2.3686385 9.959284 -13.558998 -2.7856164 -11.67719 5.8370275 -1.9241045 8.815095 -0.42514423 14.076298 -7.5717773 6.3931518 -10.165912 -9.248346 4.8431754 5.242419 8.34137	1-(5-phospho-beta-D-ribosyl)-ATP(6-) is a 1-(5-phospho-D-ribosyl)-ATP(6-) in which the 5-phospho-D-ribosyl residue has beta-configuration at the anomeric centre. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-ATP.
46181828	-3.2168188 8.475202 -4.5360656 -7.2649784 1.3476549 -21.948069 -7.7672186 4.538886 0.9416673 4.397189 15.758231 -16.03882 2.6403155 24.04138 18.677134 5.2192345 15.888943 0.38987246 -28.99563 12.354785 -7.891618 -18.148434 1.5615568 -13.974265 3.1666183 0.8213867 2.5679896 22.188765 -4.0598707 -2.4446018 1.4303502 -5.642204 11.032762 12.504946 4.454686 4.2697062 2.8017936 6.088723 0.23216268 -7.645187 -8.532493 4.430694 -0.21710178 -15.726243 6.1384106 -8.245234 17.385216 -8.466673 5.6597633 23.122885 14.255258 -1.4837756 9.379965 7.0550146 -0.14404085 8.356665 -21.038998 -4.32435 -6.1256676 -3.4634175 -5.706654 -8.345042 -4.9367495 6.7859526 -1.3927066 -7.9323616 5.9800577 6.3900633 -3.4465427 9.26961 8.936356 -1.6618994 -1.6793268 3.5054965 -3.5350764 -14.043136 -19.818768 25.34017 20.111446 14.3117695 3.325353 -10.765457 -1.6429883 -1.9776847 3.321522 -6.822978 -1.7831905 -8.096086 24.893858 -8.550722 -0.595842 -14.454623 -2.6628654 1.8865103 3.1527855 4.595107 5.7523513 2.9430778 -12.846373 -2.8519075 6.0013494 -20.04448 -21.770195 -3.9182637 16.643185 4.2405977 -5.283717 -9.328525 5.6355786 -6.432652 -11.10083 -3.3109543 -2.2626197 -0.0030864328 21.04504 -13.095649 1.8166612 -5.132919 7.0453935 16.621965 10.414001 1.202452 -14.379773 -7.708765 20.082874 -18.868763 13.373443 12.972617 -13.88355 7.604022 2.864611 3.7839394 -21.578033 -0.92384756 27.575172 16.44927 -4.121998 -8.990098 11.638363 19.164427 -9.0569 -4.631278 -2.590022 10.482216 24.391603 -17.497898 -4.5874376 3.301131 -18.629892 4.358409 19.6487 -5.0765758 -34.67261 7.9872994 -8.108289 8.30532 20.40386 3.834928 -1.5047208 -18.622507 -11.257022 1.3692882 -1.4421704 -8.133183 15.667146 -6.975983 31.841423 11.714055 -9.058006 -15.156945 -2.9436219 7.2341075 17.092499 -4.66619 2.894068 -2.1666975 8.247195 6.0023026 -8.615785 12.132998 7.104083 -5.6831393 -26.288961 -9.085052 9.011659 -7.5411563 -10.048153 2.250464 -0.2684841 6.5746093 9.890596 0.53386784 3.4725268 3.5335822 -18.129425 1.441464 12.839258 -7.212632 -3.3208523 -2.5229223 6.672992 -20.566458 8.664951 10.730246 -0.87265235 -4.115596 -2.9051034 -4.766656 11.66463 7.5150146 -2.019132 12.302601 -2.285453 -7.769257 5.7391114 3.5197632 -1.9903893 7.515588 0.72620237 -10.5971575 7.943215 -18.47147 -11.237788 0.6813876 -14.377532 -8.645458 9.153036 -4.286673 3.1972792 -9.954321 15.522317 17.959576 7.400428 -1.862379 -10.422407 0.8905281 -5.1391034 3.5191061 -2.4063644 -11.317434 0.56528527 -13.483824 -12.570813 1.2037021 7.042382 -3.9031847 2.162464 -2.1212933 -2.8758712 2.7576206 5.4237847 19.394152 2.4676888 6.959803 -6.513373 0.6288751 4.6050897 -19.061108 0.12896384 -7.194319 -2.7396505 -12.798422 -10.099529 4.863992 -19.008564 0.013399437 1.2223423 3.6303163 4.4482684 11.667863 8.187352 -7.531858 -0.9602026 24.228996 19.588545 -4.7686343 10.00093 10.992388 6.49248 0.3931963 -23.224117 -14.115654 -10.650743 13.222859 16.225315 -17.308002 4.022651 -3.5855806 18.687817 4.431124 0.21227747 -0.86056215 19.058407 -1.5394721 3.8266883 -15.595621 10.430315 -12.756764 8.324982 9.0584	Procyanidin B2 3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of procyanidin B2. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B2.
5284632	7.125165 10.128244 -0.59238815 -4.063158 -2.851872 -4.902556 -10.317323 2.6295078 -6.4726086 8.273843 5.867775 -1.5125554 1.6377417 7.657866 0.7636582 1.1304393 9.011366 0.6962994 -6.5410953 7.5374703 -6.57773 0.98297966 -4.4735913 -7.4558806 -5.777864 -1.873327 -0.5178668 14.384808 -2.2183316 -3.7399378 -1.3856988 0.78195393 0.7854109 4.479001 4.8083196 -0.48817393 5.5585957 3.288262 -1.0603862 -0.8307614 -8.25809 4.5491133 10.130172 -0.02560495 -4.579349 -5.677076 9.310285 -5.9119887 -3.9075556 1.068606 9.285771 -2.1465292 4.7267714 -2.4763546 -0.9878634 2.2688117 -2.4352062 -0.00824666 -6.5955567 0.8384253 4.45092 -3.355295 -1.9873167 10.133164 0.030075992 4.8469424 -3.3470275 -1.6170642 2.2845378 0.69998604 -4.5694137 7.443903 -2.8425612 2.238137 0.43567654 -1.7842501 -5.1429405 10.420511 5.3873563 5.770086 -0.7388804 -2.3853343 3.3412354 3.8436394 -1.8249465 -7.2585707 5.4546328 -4.7826014 15.877002 -3.324976 0.21400972 -9.26174 -2.8131037 4.759712 -3.253965 3.727786 -1.3083239 -2.1705878 -6.758331 -0.54178107 -0.7476449 -5.5332174 -6.593523 -2.5069714 3.4779758 3.787972 -5.4456964 -7.3563604 -1.2922655 7.368947 -4.2235484 -3.177025 0.56054115 -1.735498 6.799041 -4.882066 1.43526 2.5850182 3.8488867 4.1691585 -0.7108298 -1.1894399 -5.9212785 -3.7868326 9.594889 -11.357251 8.316377 5.2124634 1.2844368 5.6484833 5.672388 -0.10297351 -12.059537 6.454154 6.9944577 4.242863 1.2657005 -3.099804 -0.91219413 3.810159 -3.567425 2.720444 2.11731 4.4402914 9.173472 -6.5415573 -4.1169186 7.3386045 -6.4547358 4.703138 6.953949 -6.737355 -8.91368 1.3141044 -0.37592447 0.20889682 2.1544938 2.2643623 4.5005646 -6.5490837 -5.2254276 -1.2769231 -9.972321 -3.268108 -5.459234 -3.6376576 15.50522 6.4395323 -4.940511 -4.7573395 -1.5370212 -1.7205637 7.057789 1.9417543 3.4910717 -4.1316357 2.6339617 3.986496 -8.000541 2.2505865 7.537911 3.0798023 -5.9868817 -0.47147065 4.4738407 0.4820636 -5.1343985 0.73176324 -3.4783418 1.9839027 10.742603 1.8412179 3.6917934 -5.2097497 -3.596368 0.3496192 4.998925 -0.11017638 -0.20183931 4.6282077 4.1619196 -8.428137 5.8150253 6.395212 5.188564 4.185779 2.4142687 -1.2414674 5.2630982 9.9467535 1.3627131 3.0221293 -1.8470803 1.7033132 4.1632385 4.1681933 -3.2362413 -2.1200964 0.6904908 -0.7572897 7.569525 -10.245756 -5.968384 -4.848372 -7.3067756 -4.8764424 2.317351 -1.0500088 1.6796784 0.91361654 2.9997585 7.362474 6.8298836 0.4529078 -1.0048591 5.0300903 -0.58613914 2.2700486 -0.24541907 -2.7553449 -2.892105 -7.007242 -4.588671 0.79132515 -5.795334 -1.8629029 3.508663 1.549789 -7.1883316 -0.9149636 1.9047744 9.576173 6.815862 -3.0301833 -4.2936754 5.539727 5.749484 -8.351674 -0.14491946 -3.8469026 -6.5154185 3.7079234 -6.430966 -0.6446997 -7.8811464 -6.221345 -4.990171 -2.503238 4.311275 6.8756633 0.37156418 -2.4011283 2.4267466 8.7294855 13.124036 -8.299045 -1.8880105 -0.541117 -4.6543365 -5.2917767 -10.578965 -10.805684 -9.406733 4.3804493 0.8016951 -6.6182995 1.7432353 -6.6460395 3.809617 0.62511647 1.983933 0.9124373 10.700476 -1.6184285 2.7914312 -9.896977 1.1848572 0.7621081 -0.41425562 6.3192043	Trospium is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (1S,3R,5R)-3-hydroxy-8lambda(5)-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium. Its chloride salt is used to treat overactive bladder. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a carboxylic ester, an azabicycloalkane, a tertiary alcohol and a quaternary ammonium ion.
11072999	-3.302257 12.793221 1.4966803 -6.426974 0.43566275 -33.79235 -6.7769117 3.8673916 13.052266 6.2662597 13.7521515 -17.687157 -8.703851 26.313591 17.486216 -0.6015132 15.913361 -8.639853 -44.878437 20.775253 -12.731165 -25.877003 -10.631554 -15.179272 -9.099494 0.756694 2.3372602 21.471981 -2.3575683 -8.540658 2.8475852 -2.4086018 9.600354 14.487165 23.12305 4.236432 -2.940109 14.427338 3.3326666 -3.6545913 -14.976255 6.658018 -3.570959 -9.987706 2.4935164 -3.7504687 11.271581 0.15509161 2.2396946 33.009663 17.297709 -3.48544 12.468315 5.682786 13.130269 4.612255 -15.30933 6.186954 -7.193439 -2.6531813 -0.72815216 -11.049113 -3.8402328 9.161711 -7.6066904 -1.7500427 6.03199 7.218044 -1.5259483 -3.8550394 6.1918297 1.7730973 -12.477897 7.466695 -3.636867 -15.052868 -30.387493 30.193495 12.623464 15.342515 -8.436904 -14.593376 -4.2967505 2.83975 6.646635 -5.1556 4.8914514 -2.510039 23.229422 -11.821471 -3.308736 -12.411548 -1.1668421 2.6003797 0.38964847 -5.1044483 11.828617 1.855258 -8.355232 -3.5336127 11.463058 -13.357271 -24.786188 -3.148264 19.42494 8.851704 -2.0098777 -7.5242577 5.3416376 1.7651021 -14.183342 4.0567417 -0.050711915 -3.2711983 28.729921 -16.871584 -4.346614 4.7317886 16.649256 18.868065 17.519886 3.1679008 -19.127466 -9.905348 18.877266 -32.7958 24.137188 16.828617 -23.552605 10.445925 1.4564582 4.395489 -25.603725 15.233309 38.25772 15.605958 3.05883 -12.624725 20.144556 27.160809 -12.341245 -2.0798 0.95553815 11.155369 37.403736 -18.479391 -10.808551 17.595669 -21.277771 2.4714022 21.955988 -0.59084207 -29.771116 7.713152 -6.955008 11.389696 27.379309 11.8915615 20.235622 -17.895285 -23.52033 3.0662532 -8.827092 -6.1135874 20.159983 -5.9575977 46.152218 16.546648 -14.389153 -7.887391 8.816164 17.813501 17.016886 -5.1723013 -1.4188335 0.24472815 18.0902 11.927876 -10.004792 4.9422383 -5.5124187 -2.5446124 -27.41615 -5.998678 6.2397532 -8.115373 -5.4892535 -4.6110516 0.6863066 0.11754361 16.101967 5.1171904 5.674041 8.691146 -8.367783 7.443041 10.566903 -2.2911909 -0.21905926 -0.68832886 3.5679355 -12.94599 10.3795595 18.960907 3.8402994 -2.2125833 -5.2010975 -3.3993154 7.3006687 10.38057 -1.5196974 5.1496487 -7.6668224 -5.8806825 0.88592106 10.471557 -2.2130396 4.975946 2.2521777 -13.342711 1.3911994 -12.82026 -10.648244 6.995566 -12.577828 -12.140016 0.50509095 0.29529595 9.564253 -4.37178 8.4821205 16.851566 8.031518 -1.6389881 -11.125065 -1.219585 8.312713 0.5044468 -16.56067 -11.395623 -3.4181843 -11.443408 -8.326297 -1.2330359 13.523268 0.94266766 4.7385225 -7.692742 -6.7986965 -0.37545866 5.425516 13.614718 -3.104022 7.8086634 0.8063416 8.397341 4.8256474 -25.854706 -3.9296668 -4.1297903 -9.592322 -14.232675 -6.127807 4.279977 -10.616162 -3.320931 7.4663353 5.2328296 11.298377 6.2872252 7.792958 -5.5014215 -0.41819963 17.744976 28.479227 12.199785 5.869275 0.86969125 10.471022 4.6492205 -13.8370495 -13.751409 -5.9572177 10.966612 17.07446 -17.534107 -1.5000384 -6.9464846 23.255142 8.198665 3.1656976 -5.1559124 28.974384 -3.5503836 7.5936766 -22.467136 2.5045648 -9.433983 11.606233 9.434019	Calabricoside B is a quercetin O-glucoside in which a 4''-O-caffeoyl-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl and a beta-D-glucopyranosyl moiety is attached respectively via a glycosidic linkage to positions 3 and 7 of quercetin. It is isolated from the aerial parts of Putoria calabrica and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a beta-D-glucoside, a quercetin O-glucoside, a cinnamate ester and a member of catechols. It derives from a trans-caffeic acid.
20171	-5.876524 5.649916 -10.450919 -1.8497924 2.6454115 -16.005663 -13.347348 2.7519143 -9.170029 9.759267 12.651948 -16.638659 0.7379736 12.422304 11.838655 -1.8553253 4.2469606 -1.4999361 -22.427757 8.244993 -11.102409 -2.515097 3.5892396 -8.936776 3.1377466 -5.058997 -2.5464377 10.194467 -10.001444 -9.424865 -6.9559627 1.1738323 3.2238202 7.4728155 -5.0039864 8.970608 -0.48505828 5.0525556 1.4155692 -0.26818863 -4.969512 4.438902 0.3210328 -0.56503975 -4.4694242 -3.9168577 16.59317 -10.248592 -6.883381 10.029081 9.051478 5.313243 6.989451 5.9829173 -0.9504497 2.1287422 -15.240706 -3.3826556 -8.6588335 -1.5117196 5.646201 -1.5717928 -0.8666275 -1.4328475 -6.9868016 4.0841165 1.1989846 3.9640965 -3.467462 6.2356267 5.792587 -1.9497992 -3.098896 3.3614686 -4.4350586 -6.9822783 -10.259221 9.887263 17.185633 17.603407 6.244068 -10.970932 -2.7497284 5.0814342 -5.1868606 -2.6928957 -1.0994971 0.1647071 12.612372 -2.166045 0.40187073 -10.902723 -7.6363997 3.1601129 3.7305927 3.6815867 8.343522 -6.88125 -10.421836 3.8245454 -10.574377 -2.320427 -13.1708145 -1.2963295 11.340609 -1.2916344 -0.25213882 -8.155141 4.7324595 1.9254506 -16.806763 -0.32195014 -5.9273577 -5.9955564 11.020904 -4.423513 8.291785 2.3471763 -2.8483949 13.877655 4.66246 -4.367138 -9.695408 -10.280199 16.132647 -4.037065 7.139331 9.994615 1.3999017 6.365776 7.248462 -0.72236085 -7.910882 3.9862761 4.5682344 -0.58074117 -2.3015199 -16.18093 0.9993035 7.9719634 -9.3260565 -2.8556702 0.90018797 2.1587572 22.091393 -5.1695213 -7.7998657 4.7064757 -11.271877 -0.2999422 18.65441 -13.860135 -11.015397 -1.3332295 -2.9829676 1.0744492 6.441212 -0.6549946 0.7601392 -7.1053715 0.06413073 -2.037546 -9.941502 1.6490014 12.789742 -4.4288616 16.963192 4.2422194 -6.589877 -10.621213 4.128366 -0.28216392 12.247165 -1.0993341 5.266111 -0.24588886 13.975512 2.0582952 -11.614907 -1.4637134 10.887308 4.3753867 -8.534659 -4.4662123 6.206245 5.1143217 -11.043472 4.8574567 -1.2939365 -1.0598124 16.583496 -0.32136998 4.286585 -0.31154025 -12.14155 -4.4676414 8.278878 0.5844416 -2.7615447 -6.810684 -1.573995 -25.32452 6.4383254 6.2424006 5.1129293 5.6527853 0.81265944 -3.0549006 15.550489 8.039485 -8.550453 16.441982 3.0929692 6.03124 8.599493 4.9857593 -2.1919565 5.825639 -4.382379 -8.7294035 -1.6983547 -18.281181 -9.74703 -4.54443 -10.198938 -0.61106616 14.362105 -3.2909844 6.4776273 -5.1303387 4.9182057 18.8608 2.4100163 -0.67081857 -6.5358977 3.0786502 -5.2260294 0.8205152 -0.7179692 -3.8161483 2.5987656 -12.749181 -4.119288 2.6146052 -4.613196 -3.5180461 12.5266905 -4.7939043 -4.721857 7.3422856 -0.7541877 12.435783 8.526205 -0.55397004 -12.271278 1.258106 3.936769 -7.9783554 2.167082 -8.434247 2.2056398 -7.8074813 -5.9865384 6.6184564 -12.83852 -3.8943598 -4.411116 6.473918 -0.83012563 11.284068 2.3466265 -4.820783 -0.46273497 20.543892 17.886116 -9.430889 6.6359277 9.554063 7.542511 -1.2405947 -15.056181 -16.94664 -6.9681573 12.881379 14.931271 -10.820509 14.767053 -2.151833 9.903922 1.593473 4.675661 -3.3219476 13.291082 -4.497147 2.9379344 -4.598293 2.5330963 4.42334 7.8499975 6.0445447	Biebrich scarlet (acid form) is an arenesulfonic acid that is m-[(4-sulfophenyl)diazenyl]benzene-1-sulfonic acid carrying a (2-hydroxynaphthalen-1-yl)diazenyl substituent at position 2. The disodium salt is the biological stain 'Biebrich scarlet'. It has a role as a histological dye. It is a member of naphthols, a bis(azo) compound, a member of azobenzenes and an arenesulfonic acid. It is a conjugate acid of a Biebrich scarlet(2-).
49859697	10.61433 23.483831 8.016964 -12.050455 5.7588606 -25.372717 -8.033536 17.596941 -0.6426597 18.322077 23.715584 -16.691465 1.9206517 7.636512 6.419015 -13.615185 8.149621 4.8586597 -37.113388 11.486241 -21.243628 -18.302713 -17.420547 -23.303734 -19.641903 12.166783 5.178026 25.26074 -11.953131 -19.07097 -1.0897719 -6.270958 0.22332332 18.471771 27.590004 12.929725 2.7908034 26.005482 -1.2450665 9.1190405 -11.740261 -8.362913 -4.768919 -9.477508 -23.252405 3.978021 7.6618443 1.194514 -5.9830356 9.747065 27.44964 2.574977 19.439602 14.447679 19.877163 -11.098023 1.8920861 -2.0506425 -8.368919 -15.030826 6.0397563 -18.525837 7.420282 21.907827 1.0890125 0.054245234 8.268128 0.2742638 9.189721 -4.730348 2.990274 5.416095 -22.201712 9.011625 -3.0510318 4.84537 -19.628105 13.022337 9.471909 6.576914 -11.742934 -9.871036 0.5106644 14.487441 3.2744641 -2.4015818 12.212305 8.650332 23.59975 -14.813516 -2.1772861 2.8252413 13.18033 0.29004613 -9.152755 -0.837906 14.751426 -0.84405357 8.609227 7.370775 12.450714 10.496951 -14.269071 -1.874286 -9.139409 1.6694162 1.3068002 -1.9537315 12.321921 26.617685 -21.788185 -2.1809707 -20.038118 -5.4880853 13.933206 1.7537352 -7.8115845 4.4560723 18.847448 19.964708 29.674051 -2.041342 -21.868742 0.26106164 17.475231 -37.322227 33.362312 25.326628 -4.7848244 27.974306 20.750814 -6.8988743 -19.355507 19.399118 29.409655 -1.7811841 10.805255 0.11760019 34.235794 17.466185 -3.7862675 -5.380994 6.0208907 19.442493 32.24559 -33.60284 -7.242102 32.980835 -28.829742 1.6800917 13.51873 0.14199047 -29.290485 3.4232755 -7.454693 6.2815742 17.772442 26.393417 32.886414 -12.346767 -21.627762 7.156627 -21.59448 -15.067187 16.25146 -10.760457 26.801157 19.433128 -21.084934 4.239564 8.555556 17.431429 9.748852 -4.7676077 0.6753838 -5.685584 31.56569 11.457618 -5.4692574 -11.172729 2.020308 1.8101403 -9.446226 -3.112959 16.88497 3.1457574 -5.306447 -3.9930484 7.030174 5.3722014 14.36147 22.009943 1.4323591 -4.392032 -5.7854 8.006106 6.1102467 0.33657143 1.6437206 0.6460995 -10.612532 -9.456685 13.055165 17.043274 4.8699155 -0.84021723 3.0947418 -5.532986 14.897189 11.324663 -1.7337874 4.8128057 5.0686226 -4.756733 1.5666585 6.801881 -4.5264764 2.7676146 18.604055 -3.6468992 -5.3539243 -0.619648 -13.318249 10.1778145 -29.22643 -6.866382 -9.195926 -1.8434839 -2.696636 2.4238374 1.2812145 13.870122 -6.681208 -10.327534 3.515554 1.8098686 26.262072 -7.153001 -6.5473337 -8.149596 5.2060776 -1.6544715 0.5091656 -8.932467 12.664198 3.2715366 2.6435962 -6.2205915 -6.5534105 9.176976 19.681623 7.2078977 5.386842 1.724635 0.6313377 4.08679 12.186948 -22.3987 -11.225193 -8.668773 2.1293006 -11.739178 -5.659777 -6.302219 9.717569 -2.5041132 9.0828495 0.14487723 16.224035 -8.2919 -4.4051476 3.8864112 14.044413 1.1856256 19.955385 15.144799 -1.624835 -12.623291 6.976905 -0.80943924 -2.8016803 -3.0966456 -12.229861 0.33744907 19.423094 -2.2827294 0.52909094 -11.412819 13.159585 2.1425157 20.548815 2.6757257 17.784378 -6.5877657 7.986781 -17.218706 0.29318643 10.366775 6.416049 9.292569	(5Z,11Z,14Z)-icosatrienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (5Z,11Z,14Z)-icosatrienoyl-CoA.
93367	-3.488665 3.1676702 -5.609517 -2.3634157 -0.026700273 -12.020065 -7.272184 6.140416 0.9916518 3.7124808 9.9596615 -11.341438 -3.3106365 6.685324 5.6305804 -6.74875 3.2385764 -0.30487382 -15.385546 4.3517704 -9.271281 -5.4502263 -0.7132528 -5.3001747 1.8868954 -2.5786805 0.55682766 5.993899 -8.246872 -6.177274 -4.4400387 -2.1023133 2.8645961 9.1396055 0.4010457 7.2255797 -3.1212373 3.6842916 1.3980943 -0.36629903 -1.4364353 0.2441265 0.398952 -2.897364 -3.4376109 0.5961523 10.950171 -5.910954 -3.9131444 5.667041 7.674174 1.9010938 6.9865336 8.361747 -3.2494879 4.520533 -7.024401 -3.0061653 -6.736784 -5.631564 3.601912 1.3932418 -1.2657652 -3.289513 -8.499796 3.2089798 5.1695566 7.192009 -2.4943314 7.202894 5.937333 -2.4254568 -3.8735998 -2.1452699 -5.583517 -6.3515534 -8.281391 9.688692 15.42961 15.279544 1.5578448 -7.911314 -4.1189313 5.5354376 0.020396154 -1.0282909 -5.059254 3.1984622 10.455232 -2.8913016 -2.3441892 -5.211307 -6.963987 3.2268615 -2.2982728 3.4010596 9.3669815 -4.1146903 -6.291434 5.203831 -5.7145767 -3.341748 -10.69462 2.880314 4.493696 -2.145392 -1.1619081 -6.4194174 2.3815043 2.3962219 -13.819567 -0.86188185 -1.0268602 -3.8604207 9.67454 -0.2751536 3.0039296 0.9776976 1.3316568 14.085721 7.4400296 -5.4251328 -9.436078 -6.7919397 9.22761 -3.3454325 12.471793 3.0218031 -0.8475392 5.7798543 6.5000744 -1.3240325 -6.672834 5.063021 10.330906 1.8766696 4.1330476 -6.8337703 4.0044622 10.395525 -5.173414 -4.8299785 -1.4556358 3.2346244 13.41514 -1.8669665 -7.311971 6.973465 -4.925505 -3.5827296 12.270025 -7.5078726 -8.479258 -2.6093647 -2.07373 -0.43973446 7.808644 -1.7439476 -1.0140749 -4.489437 -0.74586874 -0.82712287 -11.140655 1.3449925 8.412082 -9.482621 11.932025 3.5248528 -7.167681 -6.6722775 2.6364748 0.6952815 10.557122 -3.0530994 3.0349488 -0.82980764 8.049284 6.32033 -2.4875736 1.1071188 4.592828 4.1487355 -5.9420824 -3.9276571 3.0942626 1.6690578 -5.3151207 7.606527 1.9914063 0.19069642 10.429636 2.6724946 4.9919744 2.883881 -8.915423 -5.27018 5.712168 -1.8317194 -3.076703 -3.7014673 -1.6021787 -16.676237 5.830827 7.229397 0.32452732 5.859978 1.5557854 -2.5590491 8.872276 6.4206643 -5.300784 10.113605 0.42182505 7.203012 7.142028 1.2335798 0.54230964 2.1075203 -6.3937244 -1.3353304 -0.6043962 -10.880304 -9.490344 -1.552865 -4.6022315 -5.5072 9.476731 -4.64633 4.889579 -4.5946264 1.6154891 14.377354 0.6250109 0.27332819 -2.555967 1.841999 1.3440392 -0.65580976 1.6359613 -2.023234 2.0696766 -9.875032 -6.963506 1.5740557 -2.6042309 -2.002259 11.6966305 -0.970724 -4.3207293 0.53178966 4.247057 7.5643444 7.3161087 -0.2650518 -9.977198 -0.46923435 4.0800824 -5.3631706 5.589296 -8.445319 3.2414472 -7.9249396 -2.565918 7.63166 -5.73634 -2.633298 -0.41347682 7.494934 1.6619146 7.1311965 5.209426 -3.3196738 2.7454207 16.627945 14.967666 -4.7680035 5.253073 2.3703463 2.3735526 -3.7833211 -11.578505 -8.563321 -6.0356064 8.721119 11.561811 -9.0482 6.993196 -0.03660669 8.651189 -0.15301605 9.514016 -3.382192 9.975384 -4.317403 1.7034839 -6.804594 0.7238478 3.6180801 5.7292724 4.2981577	Lucifer yellow carbohydrazide dye is an organic dilithium salt having 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate as the counterion. It has a role as a fluorochrome. It contains a lucifer yellow carbohydrazide dye(2-).
54691339	6.9588575 7.717761 -1.6199108 -8.566473 -5.7112975 -9.781185 -8.578535 1.8171532 -3.6322064 7.0970035 13.13619 -11.329736 4.789465 10.819587 3.3718534 -3.4791794 9.578356 -0.47405648 -15.412006 6.566568 -5.5646634 -8.21154 -5.3608527 -7.6732388 -8.377372 -1.134944 6.3090076 18.32388 -4.993308 -8.086959 0.39269188 -2.4427872 -2.6028996 6.5244884 13.484469 4.9872074 2.3167846 3.9670827 -0.42534897 2.767515 -0.41950348 -0.5094502 3.7485092 -4.4712057 -3.0718133 1.0085404 2.6091301 -2.393161 -1.217671 3.5368319 9.2414875 0.35133088 1.8146553 4.4272237 -1.2693928 2.1595035 -4.099226 2.935265 -0.99830705 -4.974141 3.342262 -7.4691057 -0.32547015 11.88335 -3.2638175 1.2068963 4.018658 4.239543 2.6157677 -2.2777233 2.6530032 0.7623732 -8.805496 -1.3802557 -1.6108166 -3.6966188 -7.8992085 11.817513 8.838148 9.777898 -4.596809 -1.9292672 -0.750432 11.654728 2.3655884 -6.874284 -0.6606649 -4.377349 15.637723 -5.7446856 1.4831245 -1.5264366 0.018452182 1.6157185 -1.9155827 6.327742 -0.9427433 1.1157935 -7.162185 1.5887775 3.6142433 -6.945391 -10.170527 -1.0480275 3.317448 3.5315716 -4.106039 -2.0426197 -2.4755337 5.3446465 -4.967527 -1.0029122 -4.8674755 -3.9489927 6.523695 -4.330045 -2.478849 6.259732 5.3073087 11.873409 6.696789 -0.53130794 -1.0500993 0.49019653 7.715381 -12.243734 11.775849 8.882763 -3.919546 5.622849 6.954516 -0.7855551 -15.1384535 5.796583 11.365345 -0.4543624 2.2435012 -0.14159632 13.124392 8.49621 -3.5996213 -0.69247115 -1.1535816 5.4490247 6.743254 -14.706949 -7.40479 7.2626743 -5.3503103 -1.899201 -2.1901488 -1.3795285 -14.393398 6.648988 3.540303 -4.1496344 2.8208108 7.9168725 8.243986 -5.496898 -8.209961 4.030412 -4.501353 -6.565694 1.220192 -4.1612563 12.526625 8.489046 -6.0884743 -3.676616 -2.9308343 10.583429 3.3053617 2.0014212 -5.249189 -0.3102754 7.6721225 7.6487875 -5.5448565 -1.898879 2.4961739 -0.5114854 -10.783813 -1.0644586 6.4798584 -0.91743624 -7.7184825 3.1599956 -0.4207588 4.55234 8.007344 8.523018 3.7313573 -5.761038 2.9827783 3.8892343 9.8369665 -3.3864539 4.230098 4.6199265 5.29983 -0.90686935 2.6573758 5.1990824 1.150235 0.3277105 5.0536523 -5.7940927 7.599147 2.1974976 0.94100374 2.105539 1.6996146 -2.504363 3.9595292 0.6559497 0.9785861 -2.8944752 0.42284846 -0.30557588 2.3375292 -1.0495837 -6.6818914 1.7728304 -7.8896875 0.37187392 -2.6422272 -0.1982692 0.14483683 4.6032467 2.5858924 4.0780416 3.4880857 -2.7295623 2.1586907 -1.2777193 -0.14800368 -2.4631743 -4.32735 -9.459171 -5.4635043 -3.134733 -3.0520756 -1.9285972 -0.3931837 3.057382 -2.6914566 2.3293424 -5.8764596 1.1364897 5.2490425 4.9763002 2.3616157 3.096342 -2.7888863 -1.4838419 5.211281 -2.9047868 -0.07132837 -2.651127 -1.4048833 -4.653181 -6.7605815 -0.44020748 -4.761674 2.9573243 6.7742076 1.1610996 5.6155677 0.13457164 2.0203404 -6.025648 -2.4262807 8.305998 5.1182084 0.5843769 1.0841826 5.406962 0.034724414 -4.924182 -14.13094 3.351329 -5.1507835 5.7602167 4.5131726 -3.3221102 -4.702843 -0.19725302 7.886994 5.8945756 4.822853 0.6344455 9.286611 -3.5666392 -3.5382152 -10.464163 0.72531575 0.7708624 3.7442935 5.547522	Militarinone A is a pyridine alkaloid that is 1,4-dihydroxypyridin-2(1H)-one substituted by a cis-1,4-dihydroxycyclohexyl group at position 5 and a (2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl moiety at position 3. It is isolated from the mycelium of the entomogenous fungus, Paecilomyces militaris and has been found to induce pronounced neurite sprouting. It has a role as a metabolite. It is a pyridone, an enone, a secondary alcohol, a tertiary alcohol, a dihydroxypyridine, a pyridine alkaloid and an aromatic ketone.
23259929	-0.903368 10.811911 -7.1731834 0.5046959 -3.546861 -7.580955 -9.736675 1.6661665 2.4180586 7.452772 1.18895 -5.5242033 2.1666057 20.572456 5.554447 -0.6795762 11.503536 0.79719615 -16.85909 8.769794 -6.0961814 -13.101003 -5.545493 -4.7179217 -4.5526023 1.5262375 -0.022343434 13.650356 -1.9959171 -8.731078 -1.9367626 -3.133144 3.8638158 8.301522 9.939002 3.8146884 1.0887932 6.3803625 -7.53533 0.64624715 -2.8183312 4.4728303 11.186394 -7.7557144 -3.006262 -8.447569 6.1823115 -0.26160872 -0.5821732 8.64731 10.954139 -5.4764667 9.186635 2.7677333 1.6017421 0.3631263 -4.3860598 -3.789296 -5.3132463 0.87265384 2.3484726 -1.5746312 -5.264418 7.927393 -4.1112795 0.29236665 -0.85530686 10.537361 -0.4966469 -3.7658532 -2.1257215 7.7021375 -7.466359 -5.074284 2.538614 -6.0173464 -6.821616 12.53676 10.331538 12.9175825 2.235629 -3.5881462 6.1086473 7.2631664 -2.3189597 -3.0406375 8.845413 -7.0652843 13.642554 -8.025736 -1.2645997 -1.2023687 -0.3337475 2.1052146 -3.818545 6.638068 0.45278525 5.702305 -9.672609 -3.8185728 -2.6227453 -12.447739 -14.308294 -1.4845554 15.228262 1.0423944 3.0796108 -10.662089 -2.2773552 4.9834313 -5.491085 -3.8746135 -4.1813684 -5.2536144 13.855383 -8.942495 7.780416 -1.1960895 5.776209 11.050216 5.1433372 -1.3526313 -10.850575 -4.5336075 14.222451 -17.098343 14.287285 3.091792 -0.5922229 12.252528 12.619954 1.4849842 -14.586283 4.6920905 19.488321 6.6712894 3.8192143 -2.6875672 7.9681597 18.667606 -5.9642086 -1.8394492 -3.582944 6.610241 13.757602 -5.9160423 -4.8983483 5.492493 -12.871817 2.4055517 6.40993 -3.849701 -25.510233 3.7253218 0.26914564 -5.177329 13.537651 2.7009661 4.956901 -13.122395 -4.8229403 4.620259 -9.752527 -5.037546 1.5527022 -4.6545706 13.541724 6.390735 -9.604757 -7.3494344 -2.9021103 4.7774534 8.20771 -1.9386388 0.9005569 -8.272147 1.6971018 8.315388 -2.139209 4.854064 5.8296623 1.925178 -8.985424 -4.79559 6.152043 -9.100124 -11.1083355 7.243212 1.1525537 -0.4917593 12.083234 3.5501833 0.98760873 -2.3189344 -3.5084386 0.8958971 7.992182 -2.5279875 -1.1770322 2.4776533 2.8290422 -15.197594 6.0723495 8.934211 1.2627211 5.264396 4.356167 -6.6323504 8.027255 7.7794075 3.1542342 10.401648 1.5884414 -3.8020597 6.039779 2.3011227 -3.3943748 3.1589267 -2.5094752 -6.989776 4.109273 -14.613496 -5.7880926 -0.40655518 -10.41079 -9.343888 2.8032765 -4.376306 3.1736248 -5.4546947 3.1555276 8.576603 8.903308 -4.2055793 -2.7632287 -0.9752209 3.347705 -0.16346416 1.4870346 -6.0670204 -2.8147805 -7.690105 -8.903805 1.1878418 -2.5271976 -6.491697 3.1707072 2.535536 -4.6036987 -3.8973906 5.6908097 7.638354 -2.949949 3.0265858 -2.9020717 5.6432595 8.647737 -10.529065 1.4133786 -3.2337832 -7.847221 -2.1682968 -12.834529 0.3934858 -14.350045 -2.676326 2.1157947 -0.621731 0.975899 3.9854848 3.5373044 -2.9820232 -3.6536798 12.555175 9.613671 -7.0921936 5.335167 6.908343 0.97225153 -6.1175256 -14.548541 -10.473506 -7.04273 8.737905 6.5086794 -12.551946 -5.0220695 1.5868274 11.6395855 3.105739 -2.6583667 -1.8834214 18.587694 -0.6152177 -1.5223634 -13.000048 7.370975 -3.0144029 -1.0947403 9.289072	Chaetoglobosin E is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
25203435	-1.1843766 9.978387 1.8059793 -3.8884895 3.8631709 -13.252143 -7.400059 6.7028437 5.1626153 6.115339 4.703308 -10.0795145 -4.8821096 10.725053 6.2468023 -3.5289435 3.444078 -3.3797965 -19.908833 7.0000663 -8.579673 -8.374218 -12.173024 -5.721252 -6.8269215 1.5208464 -0.59341043 6.737382 0.6709192 -8.037939 2.9532015 1.1720022 3.8560455 4.167553 10.5963125 1.7799976 1.2749151 7.591204 3.2429075 -2.7833443 -7.149051 1.1422678 -1.1034229 -1.1667008 -4.7666507 -1.8791147 4.5181518 1.5054556 -0.48463514 11.359102 8.435073 -1.7215257 7.74511 3.7658072 6.90976 -2.1099594 -2.2011492 -1.5065871 -4.8506517 -3.138979 1.3447169 -5.2536793 3.1140153 2.0432792 -4.4449577 0.18629476 1.5540036 2.5296543 -0.7911122 0.18390878 -0.92800474 1.4820433 -6.4919095 2.1532054 -2.49184 -0.1293462 -8.782091 9.507609 2.6145399 3.9681327 -2.5133293 -5.6102967 1.9157443 4.1950583 0.72620106 0.29083997 7.830048 0.5250504 7.4303107 -6.5321093 -2.1675272 -5.1407332 1.8949182 -0.8174381 -0.18577096 -2.2191262 3.2700703 2.0240688 -2.6187885 -1.3219944 -0.09382552 -1.1106048 -9.495623 -0.42289186 7.4060163 0.5675305 3.0723782 -0.14515883 2.7402077 5.2444673 -6.6812134 0.41749647 -2.15562 -4.161613 11.340032 -6.732371 0.22018683 3.4636312 8.942023 9.3632145 9.170703 -1.4014343 -13.025902 -1.540237 8.993294 -11.367574 15.183273 6.266174 -4.6138315 7.5390186 3.6670582 2.6033287 -9.406171 11.103162 16.611286 3.3447447 1.1593109 -5.4527245 10.965087 11.853286 -1.8971308 -1.9298228 4.767615 8.041092 14.448213 -7.5949807 -4.962227 11.4232235 -14.5966625 1.035715 11.486888 -0.89054465 -14.371199 2.5185995 -2.5242772 0.66872716 12.160516 6.5142765 11.014215 -7.9269176 -6.7689137 -1.0721986 -9.897969 -4.975895 5.3291016 -5.993306 20.626883 5.6776013 -4.1776166 -2.5006282 2.1232977 -1.23005 10.501233 -5.609228 2.7377048 -1.88076 5.39458 1.5875006 -1.1411498 1.8085173 -0.45077768 -0.76590616 -3.3151903 -2.8467984 6.5739083 -2.2010422 -0.6772256 -2.6963558 -1.3570322 -3.5965269 10.930757 -1.4181222 -1.5189028 0.21101138 -4.102773 1.8066775 -1.9143219 -2.2869852 0.57354164 -1.1842142 2.5512059 -6.0337625 4.4825883 9.560684 1.3332448 1.5886532 0.43305054 -4.355224 6.432958 6.140832 1.4457712 5.2104306 -0.065714955 4.1748514 0.08981113 8.160329 0.7971595 5.253304 0.22159971 -5.097179 0.63348323 -13.418858 -5.7199636 1.3719008 -6.260922 -4.9778404 1.6777658 -3.7495608 4.858018 -3.977553 -1.9331543 5.522029 2.0315762 -0.63381755 -2.7247849 1.199211 5.6923785 1.3108187 -1.5088888 -3.4531937 -0.017531753 -6.920131 -6.091443 -0.92964745 5.3931513 0.86739516 2.4853423 -3.873727 -3.4315836 -1.5832553 5.6012034 5.816373 3.9748955 0.03370461 -0.28735122 5.094983 1.1167488 -12.699224 -5.0503497 -4.021736 -5.2358236 -4.6927505 -0.96224666 5.906775 -3.2498198 -2.1795292 0.5371943 3.2345803 2.259543 3.3469024 0.8948494 2.3413184 3.9011238 2.8980224 16.057632 1.8350239 4.125063 -1.7578343 1.7754285 3.5505085 -1.615628 -5.253566 -0.13359451 2.2312238 6.641853 -7.354605 -1.7172213 -5.296471 7.1595364 -1.7151636 3.8521438 0.92926747 10.595053 -3.0608282 2.9433677 -8.340234 0.6050668 0.63991743 0.5002172 3.5915186	9-(alpha-D-glucosyl)kinetin is an N-glycosyl compound that is kinetin in which an alpha-D-glucopyranosyl residue is attached at position N-9. It has a role as a cytokinin. It is a N-glycosyl compound, a 6-alkylaminopurine and a member of furans. It derives from a kinetin.
146014746	-6.9630103 18.90205 4.380205 -11.607384 7.1927524 -31.391197 3.4004757 4.53328 14.273643 13.7056675 3.0263867 -12.921844 -17.229193 2.2916324 4.670625 -13.605627 9.0726795 -10.95924 -51.287296 23.376713 -20.508793 -37.12339 -26.894482 -27.759953 -21.735266 14.665443 11.118037 25.970997 -7.983249 -20.533722 2.9029882 -8.430356 5.5322905 29.86186 38.03288 7.4051495 -14.858887 41.64635 -4.0166445 5.057534 -22.195534 2.2138577 -3.8634448 -1.0914474 -22.55128 -2.4354465 -0.02537784 15.421656 -4.6157346 47.797955 22.991095 -6.9466896 26.649893 7.861833 32.296124 -7.818075 -2.4126523 16.901672 -6.3951163 -12.871112 8.269648 -19.07022 10.031109 21.866268 -9.688454 1.856051 14.8780575 0.7630881 3.909419 -10.479062 2.7503612 16.234423 -31.196825 9.5353155 -6.1830106 -12.098566 -42.339382 28.138779 3.6585326 8.89942 -30.815083 -22.749352 -12.604197 9.897909 14.672389 -7.909292 17.346838 14.873893 43.60004 -11.561132 -7.496122 7.638256 3.9990675 14.876441 -12.289266 -7.974972 20.060368 -4.735999 5.6353393 2.8835635 26.586897 1.0115417 -32.164673 -9.085493 10.319425 8.027386 -1.3393185 -7.4996424 3.300375 38.55777 -30.704433 11.642852 -14.810203 1.1593276 33.99486 -18.713148 -6.2945514 12.21889 16.190516 33.294014 29.809078 5.400862 -34.328712 -9.047362 24.303652 -64.40904 56.912895 25.724401 -20.157808 34.500736 22.763983 -4.7884054 -34.773643 50.35258 51.718014 9.470227 8.369754 -3.6199265 55.061676 32.416523 -23.143208 0.63350993 6.0929556 20.004173 56.681805 -37.41833 -18.981207 53.378403 -38.81161 6.9051905 20.380129 13.123032 -20.855227 9.888142 -8.513481 12.2031765 49.41667 35.272747 58.845016 -17.37391 -53.304226 -2.8025372 -36.460384 -9.232907 25.978693 -11.172923 59.78966 27.12947 -35.620384 10.2626705 22.11989 30.313221 20.511393 -9.276486 -7.7370806 -9.986614 49.438168 40.05603 -22.73332 -22.956215 -15.229526 4.526182 -25.624441 0.013693854 11.363298 0.6770879 2.4022481 -7.20685 13.26632 5.541622 23.986074 26.838367 4.626845 11.868864 -3.5477216 10.897569 5.1855035 12.256306 8.2178545 6.918246 -15.770311 -10.753045 16.104368 37.837936 10.925933 -8.557915 -3.736379 2.294511 -7.2119074 19.258556 -2.3109581 -11.397898 -6.7468443 -21.1009 -3.5836856 22.346828 -16.09863 0.22816028 14.154863 -5.446819 2.270009 10.185774 -13.37434 20.599777 -33.724407 -18.40576 -20.401937 10.166969 0.15201342 14.223677 -3.3779685 7.63169 -6.510811 -9.606608 -1.6676866 8.523403 33.217678 0.10162476 -29.872372 -9.93136 10.459677 -0.5156046 3.070691 -14.646037 19.850101 0.05659214 11.926805 -16.16725 -8.873144 6.062317 19.260822 8.557726 -4.639674 10.292063 3.9537704 13.408405 13.387735 -41.806927 -12.809385 -3.5232797 -7.339634 -24.593409 -1.0345137 -11.048079 18.100798 -10.65612 12.490159 14.229788 27.68673 -14.244833 -5.9845276 0.5758257 14.966184 5.3089423 39.127007 34.446896 -10.645788 -26.21769 16.407558 10.196043 -7.4781933 -8.0515995 -0.3225942 -4.370458 35.00003 -17.943163 -7.680279 -4.6412954 33.331085 7.971816 20.168118 -13.463525 44.061653 -3.3114464 21.078148 -43.823627 -1.8375895 -2.8253279 22.779152 16.017653	N-(3-{[alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a tetrasaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a tetrasaccharide derivative.
2810	-1.672925 4.417133 -1.4214891 -4.0887084 -0.08505118 -3.0736766 -4.7039566 0.9648058 -4.0054474 -0.6826786 5.277904 -4.610181 0.08624426 2.4262128 1.5544935 -0.15510345 -0.81384957 -0.6923878 -7.8404064 2.7516 -5.124181 -2.5639498 -0.032043077 -3.9723964 -1.5743555 0.5193021 0.2746446 5.3251066 -0.8828865 -3.0567808 0.26581907 -2.797213 0.9177203 3.555043 1.3275623 5.1952763 1.5279782 0.90508085 -1.6232533 0.74441373 -2.5600235 -1.0221767 -0.495651 -4.070061 -2.3555403 -2.3235652 4.7796655 -2.4355135 -0.4150873 4.6931696 4.582161 1.6107758 2.5552237 1.1948929 0.48916936 0.50489265 0.7994293 -0.5994603 -2.6574078 -1.3843246 -0.56643414 -1.1931264 2.778483 3.7376087 -0.6472854 1.1799201 1.7084247 1.6304641 -1.1994696 1.4814655 0.14787811 5.455069 -2.850609 0.19823352 -1.8360475 0.22050524 -1.7227919 3.252881 4.085873 6.013975 -0.3616413 -0.31350392 0.15245956 0.676939 -0.3969099 -3.2332165 1.1654882 -0.6975789 7.340968 -0.30955708 -1.7731793 -4.348717 0.021023285 2.1840115 0.8560222 4.2575 -1.73428 2.5047212 -3.9655347 1.7114816 1.2126877 -2.1839588 -3.648817 -2.4750314 1.2810215 -0.5309918 -2.0553927 -0.6867675 0.18722102 1.1977811 -2.1705396 -6.3885574 -4.1025844 -1.0118265 2.92564 -2.2675047 1.6969318 2.9165175 -1.504884 3.1150002 0.71363366 -1.2385173 -3.342 0.35304803 2.907299 -3.9190328 3.8081224 3.842312 -0.9881598 0.3461997 4.6978874 -1.1045406 -5.513316 2.6283326 2.926506 0.1712099 -3.0778143 -1.6009182 3.2291517 1.1368861 -2.0375733 -1.1359776 -1.5077515 1.5795445 4.5627937 -7.9270625 -1.2741953 1.8691946 -4.7206507 0.9205945 3.449998 -2.3952875 -7.54703 3.1508052 0.44918418 -0.7020236 2.7996879 0.7305468 -0.35358232 -4.8656178 0.079184726 -0.70923996 -2.915571 -4.0536613 2.3777795 -1.1229235 6.1146655 2.8699284 -0.81595397 -1.7430494 -2.592869 1.1642342 3.2550182 -1.5974858 0.41279098 -3.160888 3.5465567 0.5942283 -5.92135 -4.038958 3.6698065 0.18325382 -3.1571336 0.4986971 3.6418543 1.891655 -2.9429734 2.4587357 -0.67435193 1.8143896 3.5984137 1.7062559 -0.64728636 -3.0838003 -1.9238657 -1.561948 1.7346176 -0.4610952 0.22225696 -0.9112194 1.6352798 -4.0748787 2.509241 1.7668831 0.26907685 -0.42693335 -0.967068 -0.86878574 3.1194396 0.37850624 -0.65267193 3.1492457 0.9927006 1.0586605 0.9710773 1.5058197 -2.0508504 1.8977599 -0.5220454 -0.60046774 2.7746027 -4.525409 -2.5929506 -0.83304226 -5.107846 0.7830305 2.629102 -1.9430784 -0.22397892 0.38749036 1.8733257 5.585622 0.20989472 -1.4842207 1.3225651 -0.7908222 0.38916254 0.5638195 -0.043549813 0.6475935 -0.6534484 -0.8610062 1.0525547 -0.1857346 1.0415642 -0.17208382 0.05569047 -0.28880128 -3.2364788 1.985264 1.7552102 3.696002 2.8998232 -0.37937018 -3.8090804 -2.0006661 2.8543098 -0.84752226 1.2008901 -0.8540851 0.27484775 -0.0616977 -2.53191 2.1082258 -2.164855 1.2195711 0.84848243 0.408604 2.363271 1.6398556 1.9369446 -3.4008737 -1.0750802 2.937773 7.754811 -2.7012653 2.2783475 2.7531707 -0.3365897 -0.4451216 -5.2285953 -3.4924128 -2.978231 4.6432595 4.216533 0.35277003 1.001163 0.6906916 3.366771 -1.3414079 2.1880422 1.9824531 3.5349524 -5.5811543 0.39849472 -3.6532047 -0.6706203 2.154875 -0.15962836 1.7034429	1-(2-chlorophenyl)-2-isopropylaminoethanol is a member of the class of monochlorobenzenes that is chlorobenzene which is substituted by a 1-hydroxy-2-[(propan-2-yl)amino]ethyl group at position 2. It is a member of monochlorobenzenes, a member of ethanolamines and a secondary amino compound.
10457340	0.44483432 5.6158843 -1.9820038 -1.0273368 -2.8707552 -6.9111214 -9.810149 -1.682397 -2.1777391 4.0236893 11.114515 -11.294991 0.7546078 17.507574 6.686309 4.0240664 9.941364 2.0609522 -12.474393 10.121161 -6.4456143 -3.8491561 -3.3748214 -8.492857 -2.4091218 3.162918 -2.7710528 16.092558 -2.3384972 -2.1372726 3.6266592 -3.4538527 4.1670756 8.890644 4.756121 1.1777978 -0.7867042 5.1937823 -1.5450612 -4.363466 -5.469405 1.3488147 2.8730783 -7.037113 4.6303616 -7.1297355 7.3935895 -7.244954 3.440607 6.078663 5.3069634 -6.0860047 4.598721 2.327726 -0.6339383 4.5792265 -6.5433044 0.4851694 -5.934107 -2.6377077 -3.3305228 -3.271799 -5.963913 11.237426 1.6128101 -7.0601635 0.7158826 2.3995113 -0.3306839 0.936103 0.26610723 1.7901009 -0.9593885 -1.3320006 2.6717064 -5.4715385 -7.6203527 15.274136 12.007983 8.6933975 -0.56703407 -5.312652 -1.098743 6.3321114 3.4675314 -6.6983514 0.17486063 -6.9344625 19.23642 -8.604451 0.89645714 -3.7837193 -1.9210925 -1.2436227 -0.5113152 8.032907 -2.4372423 1.1014904 -3.5846152 -1.4986233 1.8745347 -11.794739 -11.1247225 -1.9201767 8.322389 3.9533703 -1.8514681 -9.430792 -1.6984774 7.1927376 -4.782181 -3.147821 -1.6773484 -1.3391522 14.211785 -6.563459 0.69404703 0.67225665 5.9400735 7.2372746 4.7107506 2.3347516 -7.593828 0.6995417 12.399728 -14.811893 11.433155 7.838152 -4.5649295 7.6764355 4.026446 0.27003977 -15.913578 3.3719454 15.334344 7.847676 4.485044 0.9788701 7.3651047 9.926269 -6.8252325 -2.1742501 -0.37867635 5.031172 7.458805 -6.295496 -5.990198 4.417185 -6.2054296 4.7664623 3.92003 -1.6430689 -16.6147 0.9815316 -2.9341307 2.6719897 9.808196 1.5348753 4.1591253 -8.347826 -9.200956 -0.24815409 -9.295822 -4.329919 3.6031113 -6.785788 13.176113 7.8154373 -5.669067 -4.1124215 -2.0544 3.3086417 5.79424 -2.7710683 1.5421116 -1.2913939 0.7680763 8.394402 -5.716448 4.885677 3.1755037 0.99304557 -9.103438 -2.7413197 9.306295 -6.391103 -4.981256 3.655618 -0.6854585 5.1085396 6.1121845 0.36200976 3.2051415 -2.116881 -5.7097297 1.9564555 5.0690284 -4.204691 1.031706 1.3613492 9.6287 -5.218807 6.5913687 3.9804292 3.8373466 2.5985847 -1.0092218 -2.0318727 1.2379911 6.2596602 -0.043823823 3.8291764 0.5773128 -3.2000294 7.3752265 0.96733105 0.84133655 0.57539606 -3.1708791 -1.4879597 9.49275 -11.355445 -5.619414 -1.8150313 -8.3986225 -6.618684 3.2969449 -4.5458603 -0.80491984 -3.8774314 4.8249745 5.9320745 3.8600163 -2.6276712 -0.8869817 2.9733424 -0.45612976 3.5254319 -2.0045307 -3.5871994 -1.170563 -10.42195 -6.853116 1.7214646 -2.3721523 -2.9737072 3.9139092 1.2856092 -3.4743662 -0.7785152 4.525691 7.8826246 6.5959597 2.6731164 -3.5742865 0.82145286 3.8264296 -9.674291 -0.086362675 -4.820636 -5.3023324 -4.371329 -8.100991 2.8054612 -12.501613 -2.6956196 -2.409023 -1.31894 4.439649 5.2512727 1.4900047 -6.2807975 -2.3640444 11.075484 12.470691 -6.8928022 2.9287586 2.852025 -1.9254599 -5.6889915 -14.896831 -8.314813 -10.128586 6.6742687 8.550476 -9.545858 -0.02625823 -1.5061777 9.346138 1.3882604 -0.16428119 -2.458979 14.94763 -4.0614324 2.1153038 -9.185266 2.2566605 -5.8180614 2.6622643 8.2239685	Klugine is an isoquinoline alkaloid that is emetan substituted by methoxy groups at positions 7' and 11 and hydroxy groups at positions 1', 6' and 10'. Isolated from Psychotria klugii, it exhibits antileishmanial and antiplasmodial activities. It has a role as a metabolite, an antileishmanial agent and an antiplasmodial drug. It is an isoquinoline alkaloid, a pyridoisoquinoline, an isoquinolinol and a tertiary alcohol. It derives from a hydride of an emetan.
91440	-7.0272417 15.1537485 -1.609513 -3.2648933 -0.9474248 -30.951666 -6.9962635 3.6357288 9.693762 5.203176 9.906606 -18.919973 -8.49331 23.53142 14.783381 -0.9674478 13.519945 -3.9240265 -38.418762 18.786503 -8.633131 -19.989288 -6.4638495 -17.121902 -4.5581408 2.4741826 -0.014128953 19.2667 -1.0442919 -10.448204 1.3891144 -2.9865775 10.97036 16.101679 15.012019 7.564973 -1.7348695 12.249256 4.1016746 -1.7479165 -14.60082 7.106646 -2.2626054 -11.051503 1.4172516 -5.9505553 11.656638 -1.3751038 -0.05332777 25.46263 17.263083 -3.250401 12.5162 7.0835695 11.521384 2.9043999 -13.237198 -0.18997222 -6.6725674 -3.1828823 -2.881697 -7.8987513 -5.9412494 7.4826508 -8.9976 -1.2265189 4.451785 10.292944 -5.8312397 0.89048827 6.6320987 5.855998 -9.153543 4.2128987 -3.420638 -13.818092 -26.541437 24.592249 13.419862 16.145447 -3.2901218 -14.347371 -2.7605429 3.2135286 3.6604033 -5.363452 6.218084 -4.3263946 19.024246 -8.449724 -2.8792605 -10.282822 -2.5543945 4.2433434 1.6304517 -2.460226 11.028682 3.5717292 -10.107868 -4.0790873 7.089735 -13.237709 -24.984118 -3.0240955 17.889328 3.9391482 -2.335041 -4.6546674 3.7505252 2.9397483 -9.615469 -0.7322348 -0.2838655 -7.1477733 24.551819 -15.780082 0.6256794 4.172625 13.281771 17.954775 15.285186 1.894794 -19.625172 -7.2336187 18.454506 -26.065643 22.93613 14.989524 -17.730322 9.704453 4.9813433 7.1509585 -24.336338 11.767114 35.446884 15.762778 2.5462227 -9.586193 18.657381 25.940924 -14.731843 -2.4127111 0.504899 9.309789 34.90795 -16.779453 -11.995426 12.787196 -22.322792 7.9494805 23.903845 -5.0548806 -33.419277 7.151532 -3.3240721 9.552921 27.722105 7.3618755 13.776962 -17.828888 -19.680128 2.3740427 -9.95404 -4.5122924 15.239098 -8.949838 41.63058 12.665433 -13.549645 -9.266842 3.3690228 6.845184 18.570807 -6.8920865 -0.09478511 -2.339317 16.920195 12.66924 -8.325491 5.8124523 -0.30008128 -1.5215552 -22.53892 -6.3983994 6.6052694 -7.530614 -8.605102 -1.3592799 1.2717332 0.107234284 13.250179 2.3089433 4.0737762 6.165551 -13.380294 4.423475 9.461342 -3.3447137 0.59077334 -0.2973268 3.7339442 -16.162634 7.6417313 17.275537 4.164113 0.13981813 -3.8846252 -4.8909135 9.21462 11.204363 0.8642157 13.674248 -5.086982 -4.290521 4.9456196 8.169217 -4.8725863 6.116152 5.9902043 -12.273526 2.7906966 -14.917785 -10.572286 6.660012 -13.863649 -12.26889 1.4520242 -1.6512909 7.444821 -5.8857665 9.1820345 19.816277 6.2567225 -3.5938845 -8.689023 0.69491464 5.825987 -0.037747793 -10.686314 -9.742474 -5.45475 -14.297949 -11.555139 0.903141 6.687479 -5.6191163 8.597221 -5.622414 -6.847409 -1.3032076 9.138168 16.415245 -0.93395245 5.834152 0.94712955 7.7801466 7.761629 -22.56889 -3.2086968 -6.1978583 -8.79726 -16.168627 -7.008662 4.3087025 -12.020961 -4.126771 8.122147 4.7140965 7.657887 5.017936 5.125529 -2.7665594 2.4539292 20.84114 29.70625 8.050413 5.7685246 3.1738288 6.9687004 1.6666623 -17.009445 -15.430405 -5.726673 9.755954 18.630726 -16.97798 0.91927516 -5.7354693 22.4547 4.5819297 2.8628454 -2.7834692 27.58366 -3.353839 8.3905115 -19.222523 6.28692 -7.4667573 12.166741 15.921996	Sennoside B is a member of the class of sennosides that is (9R,9'S)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'. It is a member of sennosides and an oxo dicarboxylic acid.
56673143	-1.3591936 3.4999583 -0.6804471 -4.6397595 0.9726132 -9.106283 -8.436663 4.4466233 -2.8502243 2.4834158 7.842364 -11.08663 0.35747692 9.214562 5.007759 -2.682744 2.8502538 1.7370619 -10.8705435 4.6481004 -5.76025 -5.5454774 -2.1838892 -7.8973784 -0.53931236 0.113291174 -2.995942 11.001876 -4.081918 -4.3459935 2.023466 -4.616059 2.4868217 4.329413 2.5559082 4.574558 -0.5263278 5.9907603 -0.20094892 -0.9185943 -3.6880462 1.3298687 1.0214207 -6.0038185 -0.1880747 -5.29874 8.4558325 -3.8680632 0.70716494 8.063387 8.184 -0.8802718 4.536467 4.6116343 -0.16975962 -0.6607203 -5.481734 -3.9973695 -3.8560774 -0.42077512 -3.0397117 -6.50956 -2.7509518 6.7120223 1.114014 1.854131 2.2615876 0.8792036 1.1529908 3.1447365 0.9414507 -1.1293626 -1.9398869 1.4626713 -3.0864737 -1.6827663 -8.438016 13.197371 6.5828257 6.309339 -0.7590154 -2.1719666 2.5218153 2.0916831 1.4590453 -2.4764237 1.7879771 -2.7291863 14.233383 -4.9611206 -1.625082 -4.894185 -1.745209 -1.9371765 -0.3723249 0.7625682 0.7974853 0.71117395 -3.7662275 1.6023986 -0.47919023 -6.1252 -6.567014 -3.8931453 2.8694725 3.0817614 0.59436315 -5.3417077 2.2969687 4.2498183 -4.639815 -1.6905105 -5.9384284 -0.3682993 8.65927 -3.9744854 0.8967648 1.5424056 4.7817802 9.201185 5.3184443 1.1560237 -5.173135 -1.0558497 8.82577 -11.528486 8.191008 10.11164 -1.9926658 2.1131659 6.9350815 0.8598238 -8.876724 3.8319373 10.650202 5.894257 -1.321863 -3.0567803 5.707614 6.3598 -3.7103846 -0.74808633 -1.2992579 5.461113 10.345977 -9.824964 -1.1936163 2.1309505 -9.482762 0.63802874 6.9890113 -3.7273023 -13.047059 2.6981635 -3.981514 0.7551237 5.627167 2.2151942 3.873924 -8.241329 -4.9939203 -0.09417848 -2.4533978 -6.8591275 9.685028 -2.9273047 11.524691 6.4861674 -4.394175 -2.5257947 1.3544061 5.6956296 5.273684 -0.24563554 -0.7376284 -2.7115376 8.204692 3.7303295 -8.195501 -2.2874045 5.0651755 -0.17118412 -9.848493 -2.2657776 5.486404 2.0399835 -6.6822295 4.008126 1.0406052 3.6614444 7.90542 0.46601743 -1.3959378 0.12118544 -4.763175 -4.1185603 5.492424 2.021855 -0.480385 -0.23970987 -0.61244 -7.8203454 1.9590677 5.659061 -0.3344474 -0.9431132 0.005264707 -1.2891045 4.6661334 4.145912 -2.4331203 3.0316486 3.2072115 -3.4716516 4.313206 4.920035 -1.8814566 2.762047 -1.6842277 -2.4853551 2.8987298 -7.5018144 -10.157078 -3.8726604 -10.396949 0.4705265 5.1959853 -2.2665222 0.69357014 -2.456914 4.166052 9.233147 3.0926287 -4.7712073 -1.2580569 1.0800375 0.9634882 2.7002866 -2.3008966 -1.693905 0.7227412 -7.1461434 -5.2820716 -0.26400384 1.4110456 -3.4397888 5.1094117 -0.43900526 -8.501426 0.54124916 3.6260524 7.057808 6.2831793 0.59036225 -5.1692634 -0.47578067 4.987401 -4.671154 -1.2906578 -9.251576 0.3680776 -5.3413963 -4.7656703 3.4613993 -5.7142487 0.602577 -3.6845918 0.19528542 2.3287292 5.1076784 1.8621776 -5.8511 1.6564732 8.541578 12.992955 -3.1461234 2.386962 4.5826206 0.9833393 -1.0638108 -11.133287 -5.8626175 -5.2725873 9.913231 7.22108 -2.1899734 3.4706588 -2.79451 8.651635 1.3933891 3.8225284 2.5449455 8.040714 -4.4110856 4.021871 -7.8920927 0.4836505 -2.5931466 0.58427274 7.137772	7-demethoxylegonol-2-methylbutanoate is a fatty acid ester that is egonol-2'''-methyl butanoate in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis and Styrax obassia. It has a role as a plant metabolite. It is a member of benzodioxoles, a fatty acid ester and a member of 1-benzofurans. It derives from an egonol-2'''-methyl butanoate. It derives from a hydride of a 1-benzofuran.
25243963	0.33462483 5.2215104 2.4032688 -0.616313 0.3771961 -11.624072 1.5419664 2.1177735 6.155257 3.7559998 2.5686219 -3.320288 -4.100281 1.9666476 1.7053854 -2.5476763 1.96806 -4.0955343 -11.806337 5.5872188 -5.0394173 -9.941324 -7.608476 -2.9991717 -5.764962 1.6244767 1.7219442 3.5191956 -0.4929208 -4.8271503 -0.08184496 -1.5254185 1.8512813 4.9674206 8.64729 1.7946191 -1.4722192 5.8799787 1.1827258 0.6397561 -6.3984647 3.0293064 -0.92525107 -0.8642036 -3.3989205 1.4992106 1.7063414 2.1001883 -2.0893853 7.6436815 6.9909 -2.2248268 6.3249106 2.5538883 9.491826 -1.3021735 -1.6922902 3.7180371 -3.6996458 -2.228198 4.477875 -4.072228 1.9351496 3.2940066 -2.6549969 1.5738991 3.6119804 1.5992686 0.9996933 -3.795169 1.2394828 3.0518456 -7.840882 1.6188221 -0.34821105 -2.464628 -10.208298 4.4014444 0.57180464 0.90092605 -5.086749 -5.764908 -3.8039782 0.32833818 1.7305384 -1.6925657 6.448184 2.6165175 5.0419703 -0.6482455 -1.7325119 0.4861995 0.84197176 2.2698686 -3.09136 -0.092413366 8.16973 0.30431697 1.1566007 -1.754283 6.120962 0.9303155 -7.7756996 -1.1403756 1.9689261 -0.28291988 -0.9075647 -0.6331532 2.8852673 4.548486 -5.9635286 1.2358025 0.41301256 -0.06843309 8.656617 -3.2518523 -1.598856 1.0776167 5.8945 3.8438642 6.2951736 0.35126773 -8.690748 -1.7833245 4.286273 -9.667588 9.988985 6.322727 -4.6074586 6.02507 1.35605 3.5918448 -8.116321 8.959929 11.295972 1.6610736 4.858975 -1.8579433 10.446774 6.9023705 -1.5353402 -0.5528337 0.57633084 3.7601864 11.858458 -5.7289667 -2.4796274 10.384745 -6.371741 0.84460056 4.8438315 2.420837 -7.582159 0.57642853 1.1606392 2.7445774 9.691737 6.277203 10.384495 -2.459562 -9.529962 1.6000843 -6.673012 -1.398041 3.1807537 -3.5735295 13.218318 4.2312384 -8.619642 0.091948576 5.3381805 7.1707563 5.3081865 -1.1478322 -1.848651 -0.94836044 9.290032 7.6951547 1.5456486 -1.3012018 -4.8497376 1.4815738 -5.532893 -0.6490676 0.20988743 -1.7802881 1.5372424 -3.6871717 2.193442 -0.23163724 4.0585384 4.704885 2.2241814 2.559398 -1.2518964 3.189505 2.283851 0.44563162 -1.2662582 0.48213598 -3.5083222 -2.4615054 3.8991058 7.668914 2.8377192 1.0060158 0.45589238 0.88409424 2.2605345 5.294881 0.9940959 -1.475476 -3.4600372 -0.73440486 -3.0580363 3.706716 -1.2632569 0.88167185 5.2418838 -1.4608313 -1.7475461 -0.53853893 -2.3624706 5.3420777 -2.7030144 -5.9703345 -3.916366 1.1961484 0.6686908 1.7736647 -0.7554002 2.696684 0.101570785 0.9426818 -0.7931402 0.18565023 5.9753675 -2.147009 -5.386496 -3.1775901 -0.14657223 0.042186767 -0.68779284 -2.6804273 5.849378 0.67142045 0.79861975 -2.3066812 -0.48925102 -1.1526484 2.4524214 1.6582848 -1.9781098 2.4818244 2.0460818 4.6519465 -0.02824679 -7.76067 -2.7333546 1.1676692 -1.9762368 -2.5067818 1.3536712 -1.1149486 1.9830282 -1.835841 2.5566068 2.503237 5.2476134 -1.8045307 0.7551901 1.7092575 3.5921385 -0.9842385 8.211047 7.2079296 -0.22565015 -6.1037927 3.482779 4.2751493 1.3200862 -2.5529692 -0.59776807 -0.16539188 4.9494524 -5.909591 -1.3158175 -2.6360319 4.9920015 1.2120292 5.2905955 -3.186014 8.127641 -2.0029485 2.1606996 -7.6780376 -3.19239 0.27601954 4.8338118 3.684367	N-acetyl-D-glucosamine 6-phosphate(2-) is dianion of N-acetyl-D-glucosamine 6-phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-acetyl-D-glucosamine 6-phosphate.
71464683	3.59952 10.806569 4.836187 -12.61124 3.1020207 -17.540398 -4.525738 9.652315 -3.756709 6.016326 8.505771 -15.006587 -1.5030544 -5.25218 -2.4898453 -7.611467 -0.5277235 7.665164 -23.810558 2.4445076 -11.489489 -10.560908 -1.6420023 -24.38175 -7.2660217 13.522276 0.9021623 15.466571 -10.25416 -10.969774 2.14712 -8.707269 -0.66179025 13.628232 17.476625 10.322376 -10.685178 27.722904 -1.467145 13.631741 -10.060833 -12.984141 -2.1355321 -5.217749 -18.53636 -1.3898937 -5.3763394 8.626032 -2.4792302 19.733915 15.430613 6.252355 12.505685 9.646928 14.793061 -11.224099 1.623846 0.2784623 -0.57676816 -4.9722147 -2.5795746 -21.818623 1.9069735 23.645586 7.0637965 1.9025021 0.7058497 -0.723987 7.3553853 -4.9279366 -0.3003241 -0.43215123 -12.312317 12.325191 -4.3950453 -3.1244216 -9.372649 14.97068 1.8502058 5.477959 -15.458215 -7.352526 -1.4982514 13.496234 6.8878093 -1.6010199 9.0100765 8.540519 23.255869 -12.545917 4.5994773 10.434153 8.678713 0.34096488 0.5959286 -4.2696085 7.549565 -0.29779994 10.395384 10.937198 13.05919 6.7834764 -13.346699 -1.317449 -12.954672 10.459047 2.669411 1.0775952 5.1448617 17.632223 -9.541319 11.356627 -12.138869 -3.3602815 7.350314 -4.1646786 -4.2667613 9.299728 14.872557 17.87244 23.231989 7.0141077 -16.345873 -4.716345 9.053873 -32.698563 19.17942 22.001413 -1.6295873 14.308768 19.464804 -10.536964 -11.166838 13.911429 21.717007 -1.4323007 9.73985 5.61146 29.269829 4.7734146 -15.30442 1.342946 0.9707105 9.041502 28.189583 -29.988602 -12.073675 24.692305 -18.224775 4.139505 10.263241 1.6884415 -13.588659 5.4906754 -9.663936 9.794976 18.6543 21.626822 33.358738 -3.9106905 -26.065952 3.9253242 -12.816332 -13.613627 14.855842 0.2644187 23.583664 19.798489 -13.34371 12.93997 11.968204 19.20032 -0.26089832 1.4299457 -5.640366 -1.04644 29.264328 13.703781 -24.066765 -23.218397 -0.8622774 2.6491535 -13.973202 3.0629802 13.079356 7.0433035 -2.8580916 -1.0876191 10.12048 14.937873 7.654455 24.927528 -2.6610441 1.760407 -1.3556149 3.3323827 4.0068755 14.029553 9.569071 3.14502 -14.133773 -2.0830576 8.206632 12.920921 4.370256 -13.437029 1.695879 2.223596 -0.28206933 5.91379 -7.81788 -3.1923425 6.5963697 -17.663506 -0.508512 2.3836775 -14.058589 -4.1129065 18.901241 -7.8362293 -7.1730795 9.709483 -11.359903 12.405861 -33.685585 0.4930361 -12.351719 2.8623674 -10.544991 13.779326 1.8690641 5.964141 -9.81412 -9.373682 1.1030637 3.248066 25.812616 0.8851346 -13.1746235 -0.011518255 -3.0705712 -6.2580094 4.828563 -4.4956 8.471227 5.233666 6.051008 -6.7382073 -7.673393 11.505224 12.2076 -1.1463883 -5.9382906 4.304825 5.849966 -0.8572346 11.220122 -19.69594 -13.3471985 -5.450583 0.4202664 -12.342187 1.122224 -7.989232 11.204817 -2.7895434 2.8780968 -10.23662 16.563469 -6.813331 -9.8508005 -6.0992537 4.5302477 6.2320085 7.8219275 26.047813 -8.950279 -11.712736 15.085779 -4.4956865 -8.692022 -3.930776 -4.0322943 -5.001024 18.703535 4.6756964 1.4181306 -5.1309204 15.289466 10.50362 17.960634 1.5128844 18.362001 -1.3799744 8.339601 -19.36806 9.328746 -4.359757 11.332499 11.358524	3-alpha-D-glucuronosyl-2-palmitoyl-1-stearoyl-sn-glycerol is an alpha-D-glucuronosyl diglyceride in which the acyl groups at the 1- and 2-positions are stearoyl (octadecanoyl) and palmitoyl (hexadecanoyl) respectively. It has a role as an antigen.
10623770	6.387024 3.524327 -2.6519184 -1.6850578 -7.0724363 -1.5654148 -5.471804 1.2632407 2.3661382 8.791924 9.821548 -8.839745 -0.7592616 20.140894 3.7826855 -2.3533661 18.999783 -2.7526183 -14.185384 4.68188 -5.316496 -9.752098 -6.6441545 -3.9148252 -9.373973 0.49279732 -0.5167545 19.99496 -2.8338923 -4.385604 2.5140789 2.5300767 2.3540316 9.555221 10.698649 2.5521445 1.0690213 3.6873925 -3.5640857 -1.2594955 -3.642678 2.144035 9.652816 -8.601726 -1.0349135 -4.7842846 6.6672816 -4.3803067 1.4770584 7.3095584 6.500616 -5.505798 6.803624 4.621397 2.8358738 10.421243 -1.3434656 2.7744172 -1.9330982 -1.3576045 6.187315 -8.508128 -3.7782197 13.664345 -1.2467873 -4.3795857 3.9668925 6.2551913 4.749098 -2.5904312 -3.1411178 0.41686198 -7.1596894 -0.9334501 4.6597557 -4.176899 -4.1875486 14.415527 8.859441 6.2292266 -3.8787153 -2.6313198 1.8414111 8.451533 3.459378 -4.3570127 4.489852 -5.4797525 14.7272005 -6.822745 0.3635761 -1.5126778 -1.4129212 1.3561672 -2.0427551 5.9768257 1.7997613 5.475598 -0.9104346 -0.25932592 1.4096873 -12.588768 -8.224347 0.50138116 6.3933907 6.913928 -4.3984404 -7.1402144 0.40597326 7.7340393 -8.70186 3.2919154 -1.5339065 -3.6264894 6.537064 -6.798484 -1.2802918 -4.151302 7.6752496 9.752804 3.455954 4.388236 -3.9994907 -4.7216325 7.751176 -14.771505 10.671443 1.3002659 -5.054247 11.439964 3.242588 -0.78201336 -13.22846 3.6125588 12.495909 4.4708757 4.519373 6.408931 10.525429 11.557249 -9.416657 -4.0934105 -1.5096203 8.353186 5.4302435 -8.868067 -6.329948 7.244523 -9.391377 -0.7106499 -3.1981921 -3.2600424 -14.641214 6.102739 2.132554 -1.9250925 5.1006527 6.9684052 7.5020356 -8.257807 -6.0123925 4.3478227 -7.664547 -7.320377 -5.825062 0.08911286 11.512935 7.827935 -4.2330995 -4.9555364 0.9871366 7.6434975 2.7460475 -0.043107904 -3.0020053 -5.2552824 2.3225636 9.264818 -2.448399 5.7241592 0.5840555 2.844559 -6.9322977 -1.5214664 6.0261536 -3.1453905 -6.322672 3.0102482 3.7830853 2.3855746 7.900142 4.285842 3.5370564 -5.3898797 2.4550703 2.6041522 4.3163633 -5.439373 1.9703869 3.6521096 1.6922001 -1.5944246 5.3213415 8.612913 -1.0040102 3.0183594 2.3067007 -3.301703 3.751656 4.9042606 0.7945567 2.855973 -3.664487 -5.2098 3.0159638 2.7775738 1.5662494 0.23033431 1.0106506 2.1098552 5.80483 -8.511593 -6.169196 0.63597506 -5.4172974 -9.172968 1.9913027 -1.8003167 2.2351737 0.7701656 1.4716601 4.1156425 6.31716 -3.7138538 1.2418807 2.9172297 4.9279795 -0.036276177 -0.8516543 -9.575475 -2.779183 -2.5045476 -6.5234694 -0.024059825 -4.0739665 -0.2692413 3.3620431 4.028428 -5.0385685 -4.055251 2.6406786 6.094709 1.8715086 1.8587338 -2.1817966 7.737161 6.6332736 -8.090295 1.0634656 -3.2630754 -7.2084565 0.946292 -6.941266 0.6875745 -9.085299 -2.0993924 1.9082594 -1.2453098 4.6474557 2.94511 -0.19128397 -4.0689216 -0.4023956 9.605012 9.345892 -4.696044 -0.4918356 4.612779 -1.4156423 -6.6572475 -16.742464 -5.7877154 -8.047583 3.36988 2.432099 -8.846415 -10.446791 -2.1739638 13.343941 4.0145473 3.6230357 -0.83454466 17.291885 0.14143336 -2.747514 -14.800676 2.1918943 0.45700112 -0.48461825 7.8627462	Candelalide C is a diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has a role as a metabolite and a potassium channel blocker. It is a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a tertiary alcohol, a member of 4-pyranones and a ketene acetal.
70678586	9.014155 14.0003605 -2.6094353 -14.120579 -13.582257 -10.678944 -10.385688 10.6694765 -1.8676718 15.231118 12.986402 -19.161478 2.9906082 13.679236 1.3377599 -19.161734 14.745544 1.4668932 -19.382164 3.3802555 -10.817764 -24.197033 -15.962209 -11.526607 -8.512596 14.047111 3.080751 21.879337 -7.1371937 -22.944164 -11.578904 -11.167897 2.925858 16.838755 10.442745 6.026647 -1.6112576 19.409843 -3.085177 16.279144 -11.301029 -6.146894 14.062316 -14.576172 -13.87354 2.451003 2.380769 -7.5401797 -9.558387 1.5526605 17.36062 -7.423078 14.96292 18.525375 8.472551 13.897747 5.883384 -7.524097 -6.4944305 -0.63595355 14.509689 -12.059995 -10.107645 14.904353 -4.987206 -4.9843655 9.302106 11.422948 5.352183 -4.332692 4.7076936 3.7871084 -24.087914 -8.550119 -4.097668 -7.1366262 -4.279112 9.363312 9.931729 15.5741415 0.549583 -17.09871 -1.7850541 10.384812 4.4049053 -0.37180135 0.78274083 9.230038 6.108226 -8.151146 -6.967373 9.350362 0.8726613 -3.6196647 -8.854905 13.035703 7.017728 1.512491 -6.900276 -3.5804825 7.3896275 -23.245207 -17.702911 -9.103801 -5.0202765 4.299778 3.4702928 -17.47071 0.206642 14.654353 -9.738765 7.5329247 -16.016226 -7.134277 11.392257 -1.0777967 9.245213 -13.30568 7.567266 18.303917 18.363222 -7.0592637 -11.50312 -5.5239882 6.4673686 -21.920294 18.339417 8.763373 1.42083 14.372024 14.361367 -10.316273 -14.349828 -1.5080233 24.521124 10.516747 7.851513 4.704328 35.167393 14.604656 -10.1836 -1.2096208 -4.3367662 14.539348 10.570308 -24.01895 -9.417561 10.159179 -10.331362 4.2284822 1.6595446 -1.2700609 -33.664253 -4.715174 -3.8804917 -2.3765588 20.37519 15.251846 15.475725 -11.767693 -17.094475 12.05786 -6.8944426 -15.127778 0.6749666 -13.902501 15.571721 10.237027 -11.664082 4.6498427 0.5031681 5.9900913 6.307363 2.463587 0.22222091 -8.337592 10.264237 13.238152 0.9782622 -2.394209 11.618192 -1.6886493 -17.305992 -6.0181828 11.826669 -4.917229 -24.126707 21.771238 5.516157 10.910242 26.54494 22.961 0.113824055 -4.2968287 -9.278885 2.7516105 14.473219 2.1173224 5.4153743 -6.113969 -14.435908 -7.5596557 8.157189 22.02876 -8.986027 -1.7780454 10.575665 -1.9679686 10.821472 12.212378 -2.5320432 14.5812 6.8850555 -12.276129 19.050528 -6.807564 -12.076246 -7.355821 6.6672716 9.342405 9.50493 -11.237498 -13.993607 10.834244 -24.917933 -9.519632 12.665533 -3.8195283 -3.1246107 -7.8301764 3.159983 9.260347 -3.1236942 -22.448128 11.437976 5.9020877 20.559366 -6.723659 2.7069564 -8.006126 9.108445 -0.7514936 -19.458622 1.0890552 -1.3473866 -17.336462 6.4928193 13.858989 -4.4680805 -6.2812786 21.412466 7.4784203 -10.239884 6.102932 -1.0435923 7.558159 22.221777 -8.035169 0.47346607 -20.18177 3.367438 -18.385967 -5.934279 7.7171993 -6.8438287 7.424506 2.0103354 -4.1833286 8.752157 -7.1610403 -9.003161 11.512471 20.686506 27.433838 11.5688925 -2.2265635 6.2322106 7.9693913 -13.798792 -13.348975 -18.738611 -3.7887726 -6.5175104 -6.272746 13.180245 -7.6122956 -4.9001822 1.1562866 18.126308 -5.976193 26.229328 3.407161 21.585266 1.0803319 -3.6742425 -21.098759 9.168513 2.2764006 17.051157 15.662752	Cobalt-precorrin-5A(7-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5A; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-5A.
440632	-3.45962 2.365947 -1.6292106 -0.7037294 -0.1865493 -5.78698 -5.602121 -1.1700706 -1.8979225 1.7518494 7.3904815 -8.834197 1.6691812 12.550717 6.293115 2.2788427 4.9600806 2.0180233 -9.31332 6.2514334 -3.9265175 -2.5542052 1.0839237 -7.754931 -0.021294594 1.8163393 -1.6319817 10.612065 -2.5491529 -0.33853993 2.1353357 -1.6366565 4.9926977 4.5738463 0.5530275 2.5831065 -0.17709365 1.5280907 0.19651845 -1.8966917 -1.8978025 2.0335824 -0.4353 -6.6179447 3.3548105 -6.7834067 6.834689 -4.81156 3.0213974 5.9514656 4.167071 -2.5185294 2.93153 3.372644 -0.9556457 2.3796349 -4.64423 -1.6998452 -3.2924824 -1.506234 -5.1682253 -1.2181592 -3.828916 4.8405743 1.2994335 -4.580176 0.6707333 1.6040306 0.2771355 2.2397337 1.8648375 1.681576 -0.8166275 -0.14961042 -0.54870385 -4.2660723 -7.247705 10.5847435 8.656451 6.7235923 1.233861 -4.9803696 -0.3383174 1.2909495 2.4227362 -2.246383 -0.98296595 -4.629153 12.756536 -4.5435615 -1.0566926 -5.1124835 -0.46190524 0.01594308 2.1593614 3.3120494 0.70802706 0.58638495 -3.492958 -0.6924232 0.90103304 -8.453036 -7.9610634 -3.007102 6.170718 2.419203 -0.49310005 -7.229576 1.784003 3.6964028 -4.132277 -2.9568381 -4.2180686 -1.1491435 8.386623 -4.9380426 2.4109244 -0.45825294 2.3708038 5.2425756 3.898066 1.0343269 -5.8273005 -1.6281537 9.949279 -9.997698 7.537559 5.42333 -3.7517703 4.2966895 3.4033976 0.1979529 -9.501106 1.3676459 10.009288 6.116758 -0.22310968 -1.9367843 4.6815443 7.126878 -5.758367 -1.8168429 -0.79463005 4.749551 7.8055243 -7.0538425 -2.3273454 0.6979452 -5.813697 3.7494948 5.5373764 -2.4467032 -13.2625675 1.9176643 -2.9185445 3.0862825 7.6464214 0.34866494 2.0221577 -7.7767525 -5.006278 0.30776376 -4.7636986 -2.8891206 6.822523 -3.8794358 8.832593 5.1835117 -2.1211042 -3.9878926 -0.6264061 1.7888345 5.57032 -2.3816621 2.619765 -2.6991153 1.8678432 4.5685267 -5.7225237 2.607193 4.670102 -0.96181285 -6.6845217 -3.526602 6.6462564 -4.424459 -4.440346 3.256119 -0.11934399 2.4595792 4.379812 -1.4657066 2.9553792 -1.3732398 -6.0571694 1.0396166 2.891138 -2.6861453 0.22840996 -1.000071 4.0674386 -6.0376577 4.645592 2.8483067 0.28419885 0.2763417 -2.2358685 -0.9958945 2.0400314 3.4270537 -1.5232582 5.053047 1.3631349 -1.850484 5.709292 1.3624398 -1.2627313 2.9828076 -1.1106895 -2.3584497 6.457896 -8.734165 -5.828104 -0.8484127 -6.927637 -3.4174025 6.477236 -2.5000691 -0.860706 -4.6762667 2.8701687 7.9375944 1.4109565 -3.3024607 -2.357146 1.7210176 -1.2207626 2.0285408 -0.17688708 -1.3981558 0.9516603 -6.2419014 -3.821593 0.5586772 -0.08178863 -2.2125785 3.5409207 0.057953183 -1.6264727 2.0268006 1.4865259 6.550894 4.248569 1.1213095 -4.624497 0.2718184 2.9261537 -7.9562635 1.0798883 -4.6432514 -3.418323 -5.020182 -6.001972 3.2544358 -9.388861 -1.1377286 -1.923399 1.0729322 1.5646756 4.807572 1.5914706 -4.087574 -0.6184042 9.805774 9.099317 -5.5318184 3.56517 4.5310526 0.8271823 -2.326148 -11.35703 -7.293546 -8.507335 5.3846684 7.4082007 -6.221529 3.4649813 -0.58987886 7.6037183 -0.14334068 0.058342375 -0.49729818 8.7813 -1.6167492 2.0197191 -4.3747835 1.8708858 -3.6899676 1.9851885 5.6029716	Nororientaline is an isoquinoline alkaloid consisting of aa tetrahydroisoquinoline core with 4-hydroxy-3-methoxybenzyl, methoxy and hydroxy substituents at positions 1, 6 and 7 respectively; major species at pH 7.3. It is an isoquinoline alkaloid, an isoquinolinol and a member of isoquinolines. It is a conjugate base of a nororientalinium(1+).
126530	1.5748612 7.037517 -2.1062684 -2.4717636 -0.5596596 -7.2716837 -4.8167076 3.819626 0.341224 2.3797734 6.9737654 -7.1681113 0.95538604 6.472806 0.6149522 -1.0963256 3.771512 1.8987476 -5.764018 4.94665 -6.0528173 -3.8476164 -2.6338246 -5.145995 -1.0704104 -1.385877 -0.46414253 7.674525 -3.2613018 -3.6061645 -2.2406046 -3.5999944 2.0305836 3.392945 1.524578 4.6597733 0.3212775 3.5799181 -0.084627345 3.1793702 -3.3016958 -0.37438607 2.4129887 -2.6171203 -1.9603659 -0.9541332 6.282369 -3.183501 -2.2160957 1.4200422 6.993149 -0.21343595 2.6055894 4.685241 -1.0141032 -0.2707454 -0.9674923 -3.6037896 -3.777037 0.081059985 -0.24397951 -1.0022516 -2.432386 0.26745015 -0.19123933 2.005081 2.4150727 3.4077306 -0.048427172 3.19607 1.6277778 -2.0317748 0.97229695 1.1018969 0.22136727 -5.9899335 -2.9182613 6.283628 9.271778 4.6806974 -0.3902677 -6.6778646 -1.2844849 2.7857296 2.247565 -3.6415532 -0.46298793 1.1325715 8.729927 -4.6780605 -0.23112844 -1.2937423 -0.974622 1.7234823 -3.5045698 2.8071291 2.3102307 -2.9841542 -3.4316487 0.69853294 -0.943638 -3.6885936 -6.0734797 -1.3273156 -0.17307508 -0.09762387 -0.42376533 -6.0866113 0.6322495 3.5998154 -6.063287 -1.9798802 -2.1899009 0.10419698 3.8850336 -1.3950186 -1.6119287 -1.3120983 3.000701 4.723845 3.1940856 -0.4064143 -6.3227825 -5.291531 7.1301055 -5.92105 7.563351 6.5263433 -0.433419 4.9056425 3.1988297 -2.119979 -7.126188 2.7310255 6.319571 3.8191915 3.1816833 -1.2387888 5.9055247 5.707255 -0.3814717 -1.4074636 -1.782693 5.091844 7.136722 -3.260937 -2.6233523 6.9131927 -2.1949687 -0.28452837 5.077179 -3.4925137 -8.026151 -2.1629443 -1.5531576 0.6583486 5.3137455 1.6536556 1.4714501 -2.3100374 -5.2685184 0.9733691 -8.140147 -2.734076 2.028687 -5.3585796 9.470679 3.6819172 -5.804875 -3.7450578 1.5174611 1.3424405 6.3033257 -1.5883226 2.8554401 -1.6738186 5.303478 3.8191934 -3.8844507 3.5677001 4.4364967 0.51645374 -6.5639763 -2.2793012 2.360758 -0.022159815 -4.9074197 4.9606686 -0.69610167 1.5766876 6.464389 2.7760215 3.121918 -1.9690007 -7.338088 0.57495594 3.9059732 -0.24379915 -1.4723233 -0.71600264 -3.0170135 -7.5148873 3.1135767 3.990083 0.867114 1.8407012 2.610595 -2.6395488 3.489242 5.135463 -1.8353486 3.3842509 1.7460788 2.1411347 3.1837275 -1.4793651 -2.618728 -2.26159 -1.8345022 -0.9365094 2.9229908 -4.751523 -5.3370285 -0.5657584 -5.534849 -2.1497378 8.233055 -4.048747 -0.970047 -5.840053 3.0102725 6.0136647 2.2647998 -1.6683589 -0.20795983 2.1050384 -0.046686463 0.9890679 1.4110466 -0.56599337 0.429187 -6.491238 -5.1168723 1.1514375 0.1836642 -3.4666326 6.1801324 2.378403 -3.703191 1.6265265 3.7490878 6.7235875 3.0473733 -3.0786364 -5.8756943 -1.455691 5.308068 -5.3808465 1.5277973 -5.8389044 1.3490353 -4.253382 -2.9012077 2.2864513 -6.1451516 -2.6852384 -0.83803105 1.083792 3.5527823 3.2215612 2.4982843 -0.27349827 2.913764 10.300078 8.918737 -2.837039 3.3988452 -0.37058064 -1.1706568 -3.5871496 -9.383341 -5.0415707 -5.3041635 2.9735582 5.2992654 -3.8928065 1.1016674 -0.5057312 4.1684737 0.5050582 4.9600477 0.8956947 6.5198426 -3.3872194 4.3313 -4.19098 2.7294357 -2.2072728 1.3425454 3.6738825	1-((4-hydroxy-3-nitrophenyl)acetoxy)pyrrolidine-2,5-dione is the ester formed between N-hydroxysuccinimide and (4-hydroxy-3-nitrophenyl)acetic acid. It has a role as a hapten. It is a N-hydroxysuccinimide ester and a member of 2-nitrophenols. It contains a (4-hydroxy-3-nitrophenyl)acetyl group. It derives from a (4-hydroxy-3-nitrophenyl)acetic acid.
118796922	2.0887704 4.585604 2.3454113 -6.6472435 -0.5799252 -5.060359 -2.3634136 4.7110815 -5.2557445 4.7952847 5.2816167 -7.17902 0.17007837 -1.695137 -1.1588506 -4.291824 -0.43210983 4.0569243 -8.019028 0.9431793 -5.559113 -4.227181 -1.6714208 -11.343859 -3.259082 7.096437 2.32664 8.377759 -4.760043 -5.436512 -0.48976737 -5.6009173 -1.4749677 5.2958097 7.7190037 5.455241 -3.1297421 11.290635 -2.6435456 7.1088195 -2.0093298 -7.817536 -0.22373678 -0.9279288 -8.701375 1.7167588 -1.8645695 2.9873157 -1.5805268 5.8296127 6.098482 3.5439427 5.7777405 4.975842 3.924673 -5.5408998 1.6378865 -0.30769 0.46992376 -3.3213892 -0.91983324 -9.036676 1.0944586 9.562582 4.3115892 -0.11765626 0.971772 -1.58131 3.0745137 -3.932365 1.7753905 0.08019124 -4.2931523 3.7763252 -3.0839367 0.75489336 -1.4815153 5.7651024 1.7215818 1.2939255 -5.666982 -2.440794 0.98983467 5.14189 2.2706013 -0.9040346 2.2976487 3.46798 9.565064 -4.437274 1.3179326 4.8692813 4.89159 -1.5961671 -0.51442593 -0.235568 0.19905975 0.041132294 2.3640506 5.213634 4.9279356 3.0917447 -5.6786003 -2.4409397 -6.990134 4.1366673 -0.013354676 2.230432 3.9447548 6.933555 -4.750118 3.1291816 -8.249865 -2.266026 1.5112084 -0.92690474 -2.2573135 3.6245613 4.7657657 8.761362 10.644126 2.7382193 -4.777006 -0.024790555 3.089026 -12.095932 6.4642835 10.295977 -1.9572995 5.3210626 10.014285 -6.228458 -4.0958133 2.5905926 6.31674 -2.8310335 3.36394 1.3085926 13.072382 -0.30799222 -5.9524965 0.8748982 1.3822988 6.0246077 9.578058 -13.287237 -3.7160766 8.841845 -6.8984337 1.4824787 2.1974115 -0.9503086 -7.764678 2.1756017 -3.247486 3.0697997 5.3164816 8.794788 12.470582 -0.54890203 -9.957747 3.2140698 -3.410774 -6.840252 6.7355027 -0.1710755 5.012972 7.3227077 -3.8398337 6.55416 2.159329 7.140147 -0.5138324 0.5541293 -1.8590338 -0.42419672 11.354883 5.020401 -8.666013 -10.787317 1.8170875 0.9126229 -5.3136425 1.449522 5.9126415 3.1995447 -2.4324188 0.7547028 4.686452 7.770749 3.228698 11.672803 -2.4359865 -0.23066494 -1.0865076 3.5333774 2.3989937 5.441985 3.9812407 0.88856906 -5.0946937 -0.29068872 3.792026 3.7310858 2.6469736 -6.8142 0.5975532 -0.9915925 1.6846465 0.5574441 -2.3466513 0.40402967 3.8237436 -8.087683 1.1297989 -2.5180771 -5.699116 -2.8158655 7.3679113 -3.7771409 -2.588943 5.592962 -4.219558 4.9530416 -15.843261 1.2965038 -4.4964113 1.4736593 -5.446875 5.8405647 0.69316465 1.7045109 -4.0210867 -4.019346 2.144876 -0.8124432 10.060316 -0.9395784 -4.372018 -0.8305719 -0.41562763 -2.8409696 1.7090052 -3.3921206 4.6154656 3.1260383 0.05725823 -1.172696 -4.0511956 7.0657496 7.3987255 0.39112616 -0.896472 3.4060023 1.2101883 -3.4723313 7.3513684 -6.238879 -6.4412384 -3.7870834 2.260619 -6.021312 -0.25985143 -3.3075447 3.8387454 1.4373181 3.1138945 -4.9751797 7.477747 -3.6361613 -4.7730193 -1.7995181 1.5154263 2.9285376 2.553867 10.393385 -1.7380929 -3.2348943 4.606139 -4.226344 -5.9210753 0.9016212 -2.758404 -2.5497413 8.4654455 2.6054776 0.44441494 -1.0623744 6.5409293 5.1387553 7.11476 2.2986553 5.4882627 -1.3478197 2.216276 -6.428448 3.7582371 0.6703944 4.6989813 4.398782	(9Z,12R)-12,18-dihydroxyoctadecenoate is a hydroxy fatty acid anion that is the conjugate base of (9Z,12R)-12,18-dihydroxyoctadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a (9Z,12R)-12,18-dihydroxyoctadecenoic acid.
6998028	0.47760662 1.0751996 1.2373221 -3.9413204 -1.0609363 -4.040551 -0.42052642 1.8260062 -1.7121903 1.2084035 2.9652135 -2.41198 0.36175174 -2.7916276 -1.4846538 -2.6327574 -1.6563296 -0.4001695 -2.2266722 1.5295621 -4.867321 -3.256413 -2.5268495 -3.8664255 -1.1354496 2.0790994 3.0588183 1.7207553 -1.0177855 -3.4089499 -0.6500588 -3.5570574 -0.4768481 3.228794 1.9268756 2.175167 0.500681 2.8388574 0.24211578 4.9811773 -2.179646 -1.98101 -0.71094227 -0.26113805 -3.291392 0.7957605 0.8997116 0.28606316 -1.3207998 2.234007 4.2519536 0.6966934 1.5992926 2.4389415 2.1817307 -0.5987762 3.3086143 -0.26724833 -1.1076467 -0.8472209 0.48755908 -1.2229043 1.9891275 1.4187638 -1.8361927 1.069655 2.211016 0.28506267 0.7910811 -0.2098043 0.72388995 2.7139733 -3.3041859 -0.7686763 -2.4627085 -0.33835948 -2.5578299 -1.1339158 0.015675083 2.854598 -2.4028845 -3.110173 -1.6469694 2.1662095 1.9837751 -2.3225424 -0.32778037 2.8198936 0.6069266 1.1410356 -1.15222 0.8362612 -0.7389711 2.0124304 -1.5121315 1.4272283 0.7172519 -0.20230821 -1.3793226 -0.11909352 1.509523 0.16362204 -1.6382865 -1.6091902 -0.9891837 -1.6207321 -1.4136091 -1.4023453 -0.4705207 1.9923451 -2.3262355 -2.3108296 -2.6183732 0.97428703 1.8535281 -0.6760352 1.2406749 0.8361093 0.79384416 1.6414196 3.0019586 -1.2674769 -1.8178847 -0.73158896 0.44544637 -3.118645 3.6880698 3.4401171 -0.036939234 0.79239434 3.8642585 -0.18924938 -2.5814362 1.6722252 1.6074003 -0.1959157 -0.043523453 -0.7550568 5.82843 -0.13180658 -0.4892569 -1.7265483 0.9072162 3.3802428 3.2629976 -4.086083 0.48838967 2.3077471 -1.545934 0.11309738 0.5722119 0.48129138 -2.8437283 0.012611965 0.7164768 -0.53670096 3.1922092 1.7713815 2.0474074 -0.8946837 -4.1717706 0.8352562 -0.90024316 -3.0926516 0.8928832 -4.01493 2.9818923 1.2986436 -3.309985 1.2947711 -1.3562837 2.0471752 0.99446815 0.3031947 0.55310214 -1.5366662 3.7279725 3.4938028 -2.2510188 -4.8910966 3.631403 0.2359752 -1.5459193 1.685745 1.6193879 0.027025975 -1.8306545 1.1301876 1.3774042 3.0735998 3.163715 3.9449105 0.18487836 -1.3459864 -2.8153098 0.47375292 1.5471536 1.6544871 0.92670935 -0.51183665 -3.1064506 -0.31313702 1.1380346 2.9185488 -1.4495234 -0.68803823 2.2837942 1.6685627 1.7999951 2.2313576 0.18086086 -0.57541734 -0.42776304 -0.6030204 1.1829116 0.5547045 -3.304608 -0.9226222 1.1406451 0.8646498 0.7260995 2.2825098 -1.6067989 1.4119081 -3.2113051 -0.06828725 -0.24354729 1.218447 -3.642761 1.8348185 -0.71655065 1.682112 -3.627308 -1.7171109 2.8248305 0.09269041 2.2760975 -0.8783082 0.46206936 1.1069651 2.6128561 1.3629733 -0.62474436 -0.7405737 1.3920124 -2.1167805 -1.145776 1.2084395 -2.7021282 0.9709016 4.17965 1.3912213 -0.2735913 1.5496687 -1.2978926 0.23055056 2.8038895 -2.1442084 1.801112 -0.5134864 1.5875508 -2.369482 0.14563084 -0.4919564 0.27930063 1.5416467 1.4390767 1.4811759 3.694735 -1.37141 -1.1965127 0.6163668 2.67298 2.7583075 3.4040272 -1.8024782 0.8816569 0.16290055 -2.3812737 -1.0074162 -2.1401 0.52568007 -1.5047332 -0.00038728118 3.552634 0.0066948794 -0.33780017 0.69696766 1.8313949 -1.3880062 5.997491 0.069854036 2.5238624 -2.1452663 -1.3241463 -4.006063 -0.7007886 0.4983559 3.1936598 1.5727005	Ala-Gly zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Gly. It is a tautomer of an Ala-Gly.
5282604	2.093263 2.2668037 0.50329554 -8.092825 1.3452599 -4.748465 -1.9226077 6.1597013 -5.8826976 2.9637287 4.0022655 -10.343362 1.2530475 -2.655708 -2.388347 -4.821344 -2.48819 4.4011345 -8.381652 -0.5908389 -6.1703196 -3.6213675 -0.23908927 -13.859433 -2.6380577 7.7906113 0.61230975 9.254092 -6.3947396 -5.2716236 0.9003541 -5.137128 -1.0240462 6.572721 6.7233305 6.1766644 -6.053821 13.8451805 -2.5564597 8.039992 -2.4598727 -8.940104 -0.7366308 -2.1750755 -10.971669 -0.86158586 -3.0424988 3.6759007 -0.31342036 7.52557 6.414993 3.474873 5.183163 6.6580467 4.22767 -7.170881 1.8300121 -1.4497722 1.1514015 -3.2886672 -2.3437166 -12.040102 1.802663 13.6681 5.595526 0.81893045 -0.27073306 -0.512214 2.7933342 -2.046091 -0.63894415 -1.406149 -4.927206 5.5224895 -2.1526923 -0.49070764 -0.80898 6.0506043 1.3401918 1.8392959 -7.066302 -1.4180393 0.11428514 7.467037 2.746859 -1.304083 3.333367 2.756699 12.5956955 -5.4423127 2.2195444 7.068942 5.34013 -1.2770904 1.153223 -0.11873916 0.56966716 0.28190976 3.9988997 7.8746157 4.805138 4.560333 -5.2498145 -1.0455327 -8.850432 5.6106973 0.8442353 2.4772794 3.047054 9.192017 -4.472151 5.4213204 -8.61389 -1.6761955 0.7077991 -1.300775 -0.12998462 4.697562 5.5815988 10.644655 11.039886 4.619999 -7.7840652 0.024890557 3.0617735 -13.670836 6.955256 10.659439 1.2427862 4.403319 12.567505 -7.572872 -4.619902 3.9315805 5.9851995 -2.8198779 4.6377153 3.596128 14.5308075 -1.9140288 -7.735363 1.5809355 -0.21105078 5.206955 10.51989 -16.037807 -5.922267 10.2171335 -7.8783693 1.8449388 2.4364038 -1.269361 -7.9403367 3.8922594 -4.69987 2.7397833 6.283087 10.684105 14.353836 -0.18047383 -9.862965 2.2041228 -5.8211255 -8.284675 6.477871 1.120328 6.5456567 10.124242 -4.665348 6.5780654 3.5413399 9.030939 -1.8158407 1.4070079 -3.3891187 -1.8105577 13.798598 5.8933077 -13.677436 -14.679684 2.3032336 0.9629287 -4.982708 1.924752 8.308897 5.2118998 -3.1288128 1.2661521 5.5166063 10.399636 3.2007613 13.026215 -3.7304761 -1.5349976 -0.81829613 1.0514264 1.0966204 7.310435 5.816356 1.5472356 -7.381662 -0.64822805 3.8764963 4.892663 0.68998444 -8.827793 1.7489148 0.25833973 0.85299814 0.881991 -3.7078955 -0.9428407 4.776558 -9.459918 1.1636704 -1.5662438 -7.7483816 -1.9923471 8.7895 -3.583921 -3.8757093 5.338435 -6.209323 5.1284294 -18.982494 2.4149213 -5.2082853 1.4984922 -7.192363 8.534412 -0.24977797 1.64534 -6.349351 -4.8500724 1.7487135 0.8091774 11.409564 0.66486675 -3.8380241 1.3426027 -2.1370373 -2.5757816 3.6777523 -2.2084768 3.244729 3.1760051 2.5980854 -3.3408608 -5.1345863 6.1433206 6.27639 -1.4561602 -1.7362233 2.3936336 0.5507885 -3.168369 5.8499064 -6.9453115 -6.9707904 -4.1129956 1.3117785 -5.7478604 -0.8303742 -3.7696831 5.615692 0.5434947 1.4471192 -7.134293 7.716669 -3.1072168 -5.4109783 -4.742856 1.957957 2.635317 0.92075217 9.787101 -4.138154 -3.4905295 6.5740786 -5.183127 -6.7684026 -0.6428848 -2.1941867 -2.168676 8.594612 3.5605276 0.86980945 -0.17831416 6.7140756 5.4866533 9.487219 2.570115 5.7704196 -0.9406518 2.0127823 -8.655582 5.913363 -0.65201336 4.676837 6.0163493	20-methyldocosanoic acid is a methyl-branched fatty acid that is docosanoic acid (behenic acid) substituted by a methyl group at position 20. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a docosanoic acid.
6057	-1.2590181 2.5067053 -1.5042984 -2.8775053 1.002788 -5.4606557 -2.0291035 2.46009 -3.1112986 0.8935941 3.2748618 -5.3100348 1.2370851 2.7769406 1.0297458 -1.118919 0.03313434 0.38519764 -6.3968678 3.0162604 -3.7604935 -3.2570891 -0.85600114 -4.6630106 0.7321743 0.47711006 -0.23311868 2.6735091 -2.344711 -2.6842566 -0.4755367 -1.4742947 2.303617 1.7672526 0.043342546 2.5245786 0.43725005 1.5751141 0.6553298 2.2038295 -2.0486434 0.87985253 0.7986007 -2.1769476 -2.9224653 -0.8752737 2.6952558 -0.40179136 -1.5672585 3.268546 3.2231598 1.5777996 0.04016851 2.1014566 -0.21356717 0.116719544 -1.5581481 -2.0479631 -1.3743154 -0.75476694 -2.2772532 -1.6286377 1.3750778 2.196996 -2.051914 2.0819695 0.6649137 0.39517054 -1.1609774 2.2406833 1.0905452 2.2444632 -1.4112022 0.6977082 -1.8552375 -1.2872258 -2.0971363 2.7486362 2.001314 3.9602506 -0.88425744 -2.3597453 0.29005998 0.5099005 0.6610079 -1.537646 0.7734257 0.49363285 3.6843293 -0.9094398 -0.35835332 -2.895671 -0.96613854 1.1166728 0.080147356 0.70558065 0.26283795 -0.22469682 -4.8959618 0.07741972 0.77123046 -0.7803012 -3.3934574 -2.5224998 2.015618 -0.20145217 -0.19636135 -1.2401948 0.35390097 0.05874285 -1.7759018 -3.0513554 -2.961838 -0.8586776 2.5118647 -2.093364 3.5976555 0.93591493 1.3636659 3.3669314 -0.034625113 0.059076823 -4.1864533 -0.83908826 3.5579634 -2.8446422 2.5647318 5.2439914 -0.16241615 -0.67782176 4.1564837 1.3243939 -3.7649672 0.86715204 4.2405467 1.3591361 -1.7498434 -1.6335481 4.197519 0.6093698 -0.79957557 0.22494489 0.5626838 3.053525 7.1474857 -5.304637 -1.3743994 1.7946651 -3.7086895 1.6169547 4.862856 -2.6708994 -6.2135096 1.1397932 -1.4398843 1.6195947 3.8076358 1.5991721 0.8894511 -3.1611266 -1.9797213 -0.2510757 -1.0602342 -2.923368 2.7155242 -2.9914262 7.7313843 2.09945 -1.1982201 -1.9503685 -0.72853637 1.1322106 3.4451447 -0.54367065 0.7436422 -1.891588 5.959186 0.6371952 -4.85689 -2.6018534 4.7229667 -1.670954 -5.146725 -0.66274476 3.9482222 1.6578393 -3.3392131 0.044641227 0.39379275 1.2800608 5.120049 0.82577294 1.0055838 -2.6997669 -3.2781482 0.4651868 1.4940517 0.7986295 0.12544073 -2.0186834 -1.8413119 -4.882912 0.7554054 0.97546685 0.5657412 -0.41998678 1.219098 -0.6417865 4.1186485 2.0154958 0.28613803 3.1052802 0.59589314 0.60655856 2.5243065 1.2433224 -3.2233152 1.1791078 1.5867633 -1.8637234 -0.16237035 -2.9954267 -4.0162206 0.41346008 -5.8329797 0.60951555 0.9789156 -0.47920436 -2.1515756 0.1273455 1.0393449 5.625255 -0.74475735 -1.9608877 -1.0007979 0.70360005 -0.22899935 0.27269292 0.35730198 -0.9825107 0.38572726 -1.5160917 -0.84054136 0.34524173 0.29466516 -2.8729942 0.2718779 -0.9160588 -2.6991768 1.4518837 1.9373071 3.8352225 -0.31690356 1.1030055 -2.85734 0.18122928 3.0527155 -3.5454488 0.32075357 -2.0175097 -0.62027717 -2.9845996 -2.1840541 1.3155284 -2.277339 -0.55535 1.552483 0.8268137 1.7134913 0.98816603 -0.32069105 -0.22834024 0.5496377 4.551833 5.7502685 -1.9897537 1.0700006 2.236287 -0.5641313 -0.59333515 -4.2955313 -4.209185 -1.8134404 3.5538554 3.7954292 -2.3583627 2.6024423 0.40102133 3.5953913 -0.16792406 3.7138603 -0.607396 3.6355045 -1.9419003 -0.348292 -3.1786475 1.4932384 -0.44037685 1.6512724 2.2984607	L-tyrosine is an optically active form of tyrosine having L-configuration. It has a role as an EC 1.3.1.43 (arogenate dehydrogenase) inhibitor, a nutraceutical, a micronutrient and a fundamental metabolite. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tyrosine and a L-alpha-amino acid. It derives from a L-tyrosinal. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is an enantiomer of a D-tyrosine. It is a tautomer of a L-tyrosine zwitterion.
71083	-2.2437158 2.055104 -1.1290054 -1.9145275 1.2087222 -4.175915 -2.5548577 2.2953167 -1.1551441 -0.13908666 1.3639331 -4.047207 1.8673685 2.0790987 0.39578855 -0.5972924 -1.5080109 1.109813 -6.200194 2.9992278 -3.8964896 -1.7204496 -1.7628939 -2.759223 -1.2184861 1.3961654 -1.029341 1.4112843 -2.4855766 -2.7746136 0.1874042 -0.9268241 2.3872554 1.3508242 0.72929156 1.4256626 0.83452475 1.7809885 1.4251996 2.2900412 -1.6774851 -0.66250193 -1.0313783 -0.5541474 -3.572782 -0.19544598 1.195777 0.32739544 -1.2081722 1.4972968 1.8063833 0.6238893 0.9477869 1.5331413 0.95745486 -0.9037237 0.20253935 -1.0479913 -2.053281 -1.7271262 -2.166972 -2.253387 2.8338988 2.9054394 -2.7387369 1.7243929 0.2552709 0.81848264 -0.18921125 0.6385105 0.0608283 3.113759 -2.33177 -1.583365 -1.9307542 1.1734338 -2.4424992 0.02964133 1.0100322 4.226008 -0.5363257 -0.057351306 1.2235801 2.3288584 0.2997827 -0.5644595 2.750088 1.2884514 2.0314395 -0.073608905 -2.2574692 -0.59847116 -1.0636374 0.4490529 -0.7965686 0.9073422 -0.45516774 0.7554438 -3.475677 -0.8350836 0.26608583 0.85788816 -1.9704281 -2.4645143 0.7657711 -2.0788355 1.3610163 -0.68833965 -0.7415696 1.0496784 -0.05007507 -3.5015574 -1.8916056 -0.601027 1.6351191 -1.4011326 3.4659326 2.1118543 3.2049308 2.7565827 0.7870023 -0.3631375 -4.4915423 0.047253735 2.4106905 -2.2259147 4.1271663 3.5743406 1.6542475 -0.06165971 4.4927125 0.86195594 -3.3431966 1.443287 5.06908 1.2331057 -0.49186933 -2.413746 5.7205234 2.4182656 -0.07397768 0.1723279 1.6636678 3.5021644 5.201291 -5.5496397 -0.58076036 1.8142196 -4.4027042 1.3592029 2.616291 0.54805964 -6.0790696 -0.4779153 -0.2987253 0.36791664 4.325825 1.3063391 2.0242405 -2.5098767 -1.1675996 1.7234551 -2.0866773 -2.9594965 1.2000073 -5.612769 5.049683 1.1813682 -0.29006082 -0.52288395 -2.303666 0.11010312 2.945563 -1.337307 0.681956 -1.8379972 4.4371552 1.5322459 -2.0449893 -3.6927383 3.1496303 -1.941478 -2.5754225 -1.1013294 5.6586223 -0.06937748 -2.9284158 0.85623527 0.8433804 0.86131763 7.543092 2.9841914 0.7141135 -2.842341 -2.4030147 0.4451268 -0.090425596 -0.4801321 0.101200856 -3.069157 -0.07942313 -3.7476912 1.7382008 0.2094732 -0.8919619 1.7468001 1.8894721 0.5507416 4.080004 3.330631 1.6585795 2.8830209 1.2166673 2.0873365 2.9181037 1.4665543 -2.3354843 1.9632461 1.116004 -0.48548335 -0.070089705 -2.5046425 -3.1983016 0.38267773 -5.152031 -0.3489382 -0.76086074 -1.7466166 -1.1166166 -0.15322705 -1.753315 3.695124 -1.0479469 -2.1438277 1.3019297 1.3717811 1.194029 0.47506243 1.050709 0.4387844 1.1634462 -1.613009 -1.9256889 -0.10951583 1.4245347 -2.4096875 0.8661369 0.02741003 -1.786092 0.80840707 2.7874064 2.308115 -0.46408054 1.4604691 -3.094876 1.6668608 3.249684 -5.0942965 0.58493334 -0.41174906 -1.0405383 -1.9926776 -1.106186 0.818136 -0.9946037 -0.2547704 1.7596365 0.5956858 2.2373576 -0.19670407 -1.1820639 0.7842941 1.3144152 3.8205233 4.762923 -2.8009841 1.4976287 0.4338643 -2.1747365 -1.9050221 -1.5110152 -2.547121 -1.6368015 2.3346112 3.8809674 -3.2527854 1.0035208 0.027098183 1.5366998 -1.9925389 4.95329 -0.21302064 1.7144314 -2.33565 -1.0342257 -1.6914078 0.12192769 0.30485138 1.9488456 1.165491	D-histidine is an optically active form of histidine having D-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a D-alpha-amino acid and a histidine. It is a conjugate base of a D-histidinium(1+). It is a conjugate acid of a D-histidinate(1-). It is an enantiomer of a L-histidine. It is a tautomer of a D-histidine zwitterion.
5969237	-1.2460955 2.2674835 -3.0978818 -0.97799885 -0.0064737312 -5.2688766 -3.4182737 2.1327982 -2.530599 3.242056 4.3396974 -4.437398 0.6220649 2.0771995 2.8030765 -3.010216 -0.5789122 -1.1804758 -6.9491506 2.4940565 -4.3262367 -1.8261869 -0.9662655 -3.3472762 -0.41354066 -0.95699716 -0.9192394 3.6884532 -2.995222 -4.1564264 -2.5550609 -1.0086817 1.5582335 3.8926291 0.37600562 2.7653172 -0.29416797 1.7938181 1.3714814 -0.16246963 -1.40811 1.8585523 1.9918709 0.12379734 -3.2436924 -0.65783244 5.0850844 -2.871839 -2.4115176 2.4508953 3.9129338 0.56299806 2.7752018 2.3873532 -0.43277356 1.0110159 -3.1570253 -3.151938 -3.112756 -1.6316975 1.66757 0.19060506 0.0844746 -0.019844651 -3.9298415 2.508002 1.1389012 0.865515 -0.63382804 1.6119194 2.1704319 0.8785041 -2.2745757 -0.4225812 -2.3330138 -1.7577968 -3.9927151 3.2895215 4.3183656 4.791701 1.0111296 -3.581769 -0.4971342 1.4304785 -0.7170564 -1.2996032 -0.9218167 0.542445 3.5459328 -0.57757235 -0.7702824 -3.333145 -1.9159558 1.4132184 -0.07070784 1.0975906 3.6134415 -3.1119277 -3.8115237 0.55090165 -2.0772595 -1.1751161 -3.5378914 -0.04326237 1.9527458 -0.043343976 0.31867892 -3.14119 1.2190527 1.7911161 -5.3644643 -0.44402236 -1.8044183 -2.2728188 3.7268505 -0.21477383 3.7416265 0.44209486 -0.20377362 4.9525614 1.5170563 -2.1382673 -3.2218506 -2.5971963 3.4264333 -1.9756968 4.066893 3.2251244 0.7007827 1.8651688 3.7541542 -0.20533442 -3.4219627 2.3058853 1.8085964 0.3030352 0.54118866 -2.8609416 2.4605367 2.1504412 -1.1478314 -0.17240843 0.03736365 1.5457144 7.640518 -2.8787885 -2.675417 3.6310854 -3.0573504 0.20189276 5.339637 -3.676004 -3.361671 -0.92371565 -1.1190115 0.5894813 2.804862 0.27284607 0.63569504 -2.7759557 -0.5278855 -1.0707959 -3.3744512 0.036236584 3.0362272 -3.974598 6.2136946 2.749831 -3.2931087 -1.4665523 1.2472713 -0.26398706 3.5939918 0.24916342 2.039612 -1.1890068 4.4941244 1.4781737 -1.10964 -1.3487127 3.5307896 1.4765501 -2.8708785 -1.3257418 1.8062856 2.132486 -4.01231 1.5436258 0.9104531 0.40560558 6.2619886 1.5642523 1.1853033 0.012957683 -3.4273148 -1.277525 2.711788 -0.21667564 -0.1403472 -1.8942552 -1.387105 -7.2366643 2.454042 3.4471474 1.4176549 1.6561986 1.0988355 -1.9132258 4.7876716 3.3571417 -2.8981733 4.661833 0.9610461 2.0265658 3.7655427 1.6376382 -1.1693077 2.0041287 -1.241999 -0.83824396 0.887642 -6.1581306 -4.7205515 -0.3273114 -4.626261 -0.47668007 3.066281 -1.3559201 0.8703114 -0.81140804 1.0852952 7.323099 0.11808166 -0.40937427 -0.9004967 1.0273368 -0.16659437 0.12812795 -0.14760113 -0.92036206 1.8558118 -3.3433833 -1.6549766 0.72339904 -2.2506685 -1.8263848 4.432511 -0.93746823 -2.509309 0.97362345 0.81330156 3.4538753 3.25232 1.1660602 -2.9726722 1.0953124 1.0489948 -2.4951196 0.2521219 -3.8961995 0.44068068 -1.8687361 -2.039076 2.3516455 -2.665598 -1.8445473 -1.197641 2.3891976 0.8226812 3.2124398 -0.40495163 -0.04017637 1.3665346 5.6901474 5.6796074 -3.8384237 3.073109 2.442517 1.7611853 -0.6181545 -4.137332 -4.271643 -1.7962182 3.8190587 4.3030376 -4.014913 3.4229958 0.089060426 2.5427694 0.3055599 4.489907 -1.2097542 4.109039 -2.301326 0.5610927 -2.8980148 0.3921776 1.3263093 1.8555977 1.1329513	Sulfacetamide(1-) is an organic nitrogen anion that is the conjugate base of sulfacetamide arising from deprotonation of the N-acylsulfonamide function. It is a conjugate base of a sulfacetamide.
5460202	1.0022669 6.986014 -1.4992411 -3.9334638 3.4774885 -0.8937888 -7.2577553 4.885875 -1.6619949 4.549606 4.184576 -6.659871 1.183206 12.357111 3.6447744 -4.969533 2.0647426 0.41552183 -9.822481 2.6278353 -2.819593 -3.1111374 -4.914251 -4.0243497 -2.4015853 2.1791277 -2.0559862 6.331548 -1.8988727 -5.9260097 0.78822994 0.4497682 2.4928164 2.8833241 4.2838006 3.0497482 1.2412758 4.6569715 -0.098218575 -2.9213288 -2.5001087 0.37420696 1.7691442 -3.0030267 -5.5702105 0.3236028 5.9280367 -2.087673 1.1209503 0.37824792 3.8463657 -2.4349382 3.4433858 2.8487015 0.13389651 -2.2570662 -0.9322981 -4.97474 -4.203974 -2.9027295 -0.43384358 -1.7664018 1.2700007 2.2449093 -1.8248138 1.5451894 -3.9614348 -0.061108768 -2.7457263 1.9836905 0.24406154 1.1322676 -4.955525 -3.308404 -1.7719114 1.6352857 -4.827102 5.03263 4.7784796 5.014955 1.750707 -2.1195087 2.665828 1.1466857 -3.5786989 3.1088274 3.5469053 -0.78928053 5.991885 -3.0579886 -4.6483955 -2.492261 2.7205083 -1.8478518 -0.295942 1.3284388 0.8933981 1.8672565 -3.1911008 0.5496473 -0.5778601 -3.3912654 -4.8882575 -0.6455755 0.39421815 0.5305329 4.24537 -2.6389546 3.146444 2.6616392 -2.4797363 -1.1643687 -6.119011 -5.544568 6.2593455 -1.9478359 5.503149 0.9819807 1.9229974 7.513317 5.948925 -2.0387075 -6.404876 1.113717 5.6642914 -8.125327 9.153782 1.9066789 1.4379574 5.4241567 6.099795 0.57228744 -7.0927825 2.5366688 9.638558 3.4043136 0.32865742 -2.2121613 7.6950083 7.5107646 -3.180499 1.0072104 0.72772676 3.4493735 6.8449445 -6.6852765 -2.6463575 4.6405587 -9.749281 2.4973214 7.6705623 -2.6374753 -12.697385 -0.23843776 -3.187508 -0.015159905 4.81043 3.401331 5.611415 -7.3708 -0.88325447 0.4277085 -6.3530736 -4.4312687 4.397756 -3.724803 7.8640847 4.1610947 0.3673413 1.4619589 1.6858501 -0.91634315 6.2115903 -0.693427 1.702184 -2.082819 4.0996084 0.8823382 -1.2383629 -1.3508569 3.937665 -0.9267598 -1.6384346 -5.476161 5.829281 -1.8371798 -4.933987 2.9622884 -0.7921045 -1.2813754 10.883066 2.4276433 -2.650833 -0.73761606 -3.2521682 -2.0978515 -3.1586583 -2.3177366 0.28655323 -1.8056109 2.2229748 -7.6373715 3.192188 3.609796 0.41785607 2.4262583 0.4690898 -3.8977444 7.9260907 2.7699475 -0.57874495 7.2472067 3.6521876 4.1667113 1.3725718 2.632286 -0.60432017 6.28158 1.3161759 -3.6345503 1.2071769 -8.695561 -6.1335588 0.12190742 -7.140733 -2.4752855 3.4984903 -4.7404513 2.9832175 -5.3606896 0.51327294 5.538117 0.54793835 -3.624275 -0.6258543 0.45842573 1.761997 -0.8919937 2.166187 0.9429392 1.7839254 -6.8568377 -4.2970366 -1.2409325 1.705075 -0.46667388 4.6399207 0.3779034 -0.7867687 1.1217114 1.6350926 4.902741 4.986944 -0.52833104 -0.27772266 0.51233137 3.2542536 -5.6647882 -2.1762576 -7.918732 -1.2694689 -3.6461685 -6.002045 3.322763 -1.4762341 0.5944969 -0.7782992 2.4120204 -0.72094893 2.514875 -0.53971624 2.7456918 4.677361 4.5403104 7.259096 -3.349629 3.862422 1.0631297 -0.70587766 -0.9220524 -1.1708423 -4.8835616 -3.5418522 2.6989284 3.880392 -4.324735 3.7928143 -0.99596596 1.7783942 -1.7416396 2.1868358 1.9781832 4.34871 -2.7407532 2.048012 -5.7448997 -0.18283796 4.300792 -0.11258678 2.2204297	1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide is a pyridinium salt that is 1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium having bromide as the counterion. It is a pyridinium salt and an organic bromide salt. It contains a pyrithiamine.
136345	-0.7891785 1.9649527 0.07697015 1.0194644 -0.9021436 -7.396063 -1.4308069 -0.49949628 3.7959561 3.296595 -2.1305814 -1.8431482 -2.699132 3.7650306 3.1719816 0.5188722 1.941002 -2.5585468 -7.0573244 3.7355065 -2.963275 -6.121736 -2.5709386 -1.2012775 -1.9691236 1.6200424 0.750528 1.5240846 0.9952348 -1.9180423 -0.27918085 -0.9728378 1.7571013 3.2656937 5.505485 0.48012686 -0.44809774 2.914196 0.6359694 1.2798246 -3.7722268 1.0008563 1.46644 0.053209193 -0.1618123 -0.17785531 0.52041256 0.53978586 -0.794626 6.328324 3.278015 -0.7770914 4.522095 -0.93042004 4.4412556 0.9436784 -1.7328087 2.21356 -0.9080794 -0.5882691 3.1391876 -3.5610735 -0.28036225 1.8123786 -2.639706 -0.331865 0.27745688 3.6340044 -1.7741327 -3.2893379 1.1108546 2.8026087 -3.2869887 0.36741024 0.6918833 -2.3745873 -2.8284783 3.3039484 0.1014235 1.4689884 -1.6372395 -2.4149847 -0.70513487 1.0448309 1.5383989 -2.070089 3.398539 -0.13626078 2.110673 -0.7067971 0.6540067 -0.77555794 0.38384682 0.7924769 0.20626003 -0.822906 1.6349385 1.222336 -1.704411 -2.3803065 1.655642 -0.59291565 -5.322672 -0.105505735 4.673317 0.37411466 0.5649398 0.9478527 -0.011997819 -0.80491924 -1.9619553 1.0881602 1.844229 -0.70241165 4.740816 -3.761249 -0.11735076 2.1696641 4.16018 2.121667 3.0364182 -0.43173528 -3.699427 -1.82733 2.018616 -4.9619794 5.0272765 2.7186985 -5.127178 2.787063 1.3836274 3.6783743 -3.4396863 2.9753423 7.456401 1.6876525 1.2832873 -0.9662652 3.4037669 4.4065943 -1.6277418 -0.15060455 0.86813754 0.82326216 6.522308 -1.6166587 -2.547401 2.7343707 -3.6748767 1.192862 3.6910467 -0.7462467 -4.6071205 1.2427069 0.06574226 1.524997 6.493347 1.7676185 4.5082006 -1.5035381 -5.147258 0.81076497 -1.9365419 -0.24863358 1.4108832 -1.4556733 7.6695485 1.8416228 -4.2658935 -0.9768475 1.943551 3.7108645 2.7044854 0.25589442 0.6355637 0.8528328 1.8452444 3.196779 -0.47275263 1.0725789 -1.5213832 0.47793865 -3.4075823 -0.62954134 1.3170271 -2.578971 -0.7156495 -2.1915646 0.2589182 0.44352055 3.0514038 1.5348545 0.12094815 1.989094 -0.19891211 2.2624273 1.7715604 0.73144406 0.59682375 1.4353801 1.3652141 -1.8235724 2.0951636 3.4258296 1.1394806 0.48522034 0.77285314 -1.2152846 1.5405431 2.7469487 0.9055847 1.1515224 -1.975369 -0.6904007 -1.4171506 1.5632768 -1.8084419 0.1512687 1.2455945 -4.814677 -0.7484 -2.2002192 -0.5348274 2.9133816 -0.9010698 -4.2347546 -3.3098035 0.3212149 1.272724 0.13285907 1.955291 1.3093356 1.4530668 0.74818027 -1.3035818 -0.03137263 4.1665483 0.021802753 -3.5109227 -2.351905 -3.3624692 -1.6448414 -2.0498788 1.0223899 2.1793926 0.015557498 -0.64197016 -1.5340866 -2.6374295 -2.9653597 1.2044222 1.4457346 -2.7256389 2.9404752 3.6826162 2.6956887 1.2939616 -4.691947 -1.4995364 2.2358434 -3.6875575 -0.54717565 0.12739307 0.021752924 -1.625891 -1.363152 2.6773176 -0.5038899 1.7223964 1.2043475 0.61154073 0.7923248 -1.2299312 0.37019086 3.775559 2.968845 0.32121712 -1.2033072 1.7208759 1.3221865 -0.31222183 -0.3427072 1.0097249 -0.13548607 2.858266 -2.9070315 -2.2283528 -1.1235726 1.9292701 2.1839569 -0.24615116 -2.1944468 5.909704 -0.49373597 -0.3991663 -5.2552123 1.3498418 -2.2475383 2.1138017 1.229397	Conduritol is a tetrol that is cyclohexene in which a hydrogen attached to each of the carbons at positions 3, 4, 5, and 6 is replaced by a hydroxy group. The group consists of six possible diastereoisomers, known as conduritols A to F, some of which can exist as two distinct enantiomers. It is a tetrol, a secondary alcohol and a cyclitol. It derives from a hydride of a cyclohexene.
134692068	-0.5305612 22.077194 10.643796 -17.448526 0.6790383 -42.556915 -2.9959803 8.57168 6.6490707 13.504941 13.463722 -21.86604 -12.530778 1.970252 4.641028 -9.607929 7.1306834 -4.1649885 -55.908573 19.255413 -20.864809 -35.80602 -19.69114 -32.69737 -18.042446 18.742344 9.63202 26.144789 -8.512595 -22.00254 8.337102 -16.6454 1.0167866 26.960356 39.38339 13.952261 -18.064335 42.01322 -2.6625402 13.7996235 -22.122417 -8.208715 -0.85536826 -2.749344 -23.695122 -0.63833237 -6.810828 19.595238 -7.3305135 46.13129 27.235462 2.7317064 27.457172 14.804015 32.17145 -10.41463 -0.6170925 19.462753 -4.2935367 -11.5571995 6.8596864 -33.081585 7.2851562 35.67332 -1.2671533 -0.02229952 10.720445 2.724728 4.9610023 -15.666339 0.71118236 4.9901094 -28.423702 15.330435 -5.073687 -7.882053 -29.79502 28.113194 2.7993865 9.1768875 -31.108772 -16.595226 -6.891585 19.847044 15.641842 -8.758946 20.070963 10.952442 37.94947 -14.177807 3.7420478 9.897601 8.838787 5.8314295 -1.8161495 -3.4127417 16.282993 3.8314252 4.941507 7.1475697 27.826563 6.0773406 -32.56231 -5.5286694 0.12451755 13.537526 -4.1927853 7.507628 8.002321 27.426723 -21.859728 16.427656 -10.991938 -6.4952235 28.520876 -18.200123 -13.2576065 18.973824 28.71648 31.219046 33.81473 14.107286 -31.361374 -6.4563055 22.406813 -56.975952 39.373283 37.096283 -18.604193 25.47604 20.494469 -1.1568254 -32.793503 36.047714 48.801285 -1.4547768 13.491346 -0.98844343 55.752308 20.735382 -24.625656 0.41749915 7.460889 19.250269 56.23095 -45.73496 -21.911983 47.27733 -34.288254 4.5520773 15.9043255 8.305201 -30.51855 13.725565 -6.0533195 14.796084 41.304317 37.498734 59.550327 -9.879536 -48.87165 3.3566606 -25.97219 -15.290734 22.62011 -2.389427 57.0024 27.933887 -28.468185 14.352047 18.90776 35.27716 12.663205 -4.3853416 -12.131555 -0.118883684 53.67213 36.17652 -30.30795 -29.953308 -14.876461 4.6107163 -27.649067 7.9228106 16.91091 5.680237 -0.6105366 -10.450886 18.62062 16.564781 18.413698 32.602047 0.5494166 6.0636806 2.506265 15.759603 9.323113 15.120162 15.420041 5.4621787 -10.361415 -1.9273224 15.980323 28.392822 13.1218605 -16.400045 0.6581204 -0.7717801 1.1201499 13.082948 -0.5829647 -6.213158 -1.9528531 -21.822746 -5.2138433 13.708576 -18.169233 -5.194811 25.488752 -14.751686 -7.9665184 12.783063 -12.085907 26.36663 -43.417896 -9.776576 -25.74467 10.196861 -8.398484 26.505371 0.3669538 8.142059 -7.433984 -7.64349 1.8134682 0.36230198 35.13067 1.0078517 -34.590424 -12.648306 -3.9686964 -6.822219 5.778499 -10.684611 22.208992 8.972561 4.0837283 -16.14471 -13.962583 12.777761 19.924107 4.864627 -11.15284 15.375125 12.095107 4.8257103 13.940501 -35.105 -22.036194 -1.7331934 -6.8584337 -22.633749 2.3139117 -10.021027 13.784875 -7.130854 15.119154 -1.1533151 33.664677 -13.803275 -6.4718127 -5.023189 0.70334244 7.0000963 28.054132 44.247562 -12.000838 -17.475412 24.276836 3.6604779 -10.463976 -2.0337656 0.2291422 -0.8057784 34.507637 -6.501404 -8.656427 -4.6881237 32.70327 14.9713335 27.854776 -9.774596 43.66578 -6.905792 11.314293 -41.89153 3.192691 -7.2256665 23.672134 17.158234	Ganglioside GM2 (20:0) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is icosanoyl. A constituent of natural ganglioside GM2.
9363	-0.8682983 2.159872 -0.6736895 -2.0439901 0.69211066 -3.6428733 -3.3256845 0.95001006 -4.475465 3.4266152 6.2067194 -5.417242 2.1144066 4.142981 3.4124458 -2.092048 2.157573 0.11104806 -7.340138 4.109482 -2.2721095 -2.833574 0.7886535 -4.881576 -0.19766413 0.7576944 -1.0557244 5.114205 -0.88824165 -4.8606653 1.1010641 -1.7449479 -0.5492394 4.733568 1.5860665 2.9744277 -0.11705535 4.60685 1.3548516 0.2786208 -1.2892199 1.1663618 -1.5488923 -4.619204 0.8919583 -1.8466284 3.636731 -3.2781935 0.47435218 4.3544292 5.34077 -1.2550405 2.584678 3.4885578 0.57001317 -0.15419373 -1.2186898 -3.3808627 -2.7140145 -0.75334066 -1.8902142 -2.574494 -0.094006866 4.4998984 0.19045871 0.25408897 1.0111774 -1.6320903 -0.10535011 2.9266505 0.3497242 -1.4887474 -2.7253385 2.175581 -2.1237988 -1.567523 -2.7588336 3.8622818 4.8834186 3.5617194 -0.07642177 -1.7948823 -0.38220358 1.3672848 1.4164155 -1.6102558 0.55901444 -0.8841077 6.405349 -0.63204557 -0.6161705 -0.43803763 -0.018343031 0.75906223 1.4280412 1.8928425 1.759329 -0.2556194 0.7039316 0.18233046 -0.24154797 -3.8935046 -3.4250484 -1.0097747 -0.26724893 2.281182 0.7902022 -3.7934825 -0.16076529 2.7217724 -3.2145526 -1.4227344 -5.329392 -1.5338448 3.5059786 -0.62545615 1.8604493 3.4941542 0.07895087 3.2665114 3.5652225 -0.78178126 -1.9983125 -1.0039595 4.953925 -6.236523 5.1143064 3.8553557 -0.7908777 3.457802 5.309315 -0.76590776 -7.377817 3.859139 4.9711137 3.3741968 -0.29928404 -1.4438956 3.971948 3.3790247 -3.8100445 0.17189968 -2.5116117 0.36846238 5.065398 -6.109103 -0.56662816 1.2157725 -3.3417454 2.4172056 3.2336128 -2.245812 -7.884897 2.920534 -1.4995306 0.10128921 3.9711812 0.2804693 2.7694764 -4.257802 -3.8512907 -0.4196591 -3.0622122 -1.7827706 5.868878 -1.7245861 6.611985 5.7206974 -4.1380424 -0.63809884 2.4233193 2.260182 3.6449099 1.5470077 1.3416319 -2.1317515 5.116648 3.369909 -5.5643406 -1.5090051 3.360796 0.8200397 -4.892619 -0.59210503 2.9395058 -0.8996779 -4.891372 3.864806 -0.6634737 1.4806824 1.9710953 0.10602326 0.18806551 0.52092326 -1.8417914 -1.1333187 2.9761832 -0.39211506 0.46627867 0.4465232 0.6632995 -4.735445 0.7428572 2.5959694 -0.41865483 -0.6951284 0.49180123 0.7278774 1.8188732 3.2272327 -2.7722902 4.4116325 3.62587 -1.4245555 3.984906 0.876504 -2.3342273 2.199016 0.7113795 -1.8753101 0.9400035 -3.427121 -4.2977962 0.93753046 -5.7656684 0.3764308 3.6082041 -0.5340721 0.6974725 -2.3049629 2.6025941 5.25516 -0.7564013 -3.2522676 0.2174659 2.777124 -1.2549574 -0.3419646 -0.20224588 -0.76172185 0.44045618 0.091455534 0.11647533 0.21533485 -1.2042505 -2.4715629 3.0725274 -0.08098134 -3.159886 1.9946332 1.5938513 2.3819664 3.4035308 0.78510964 -2.0491247 -1.1457384 1.1625576 -2.0840683 0.4365725 -3.4335527 0.4058348 -1.9791887 -3.818745 0.391199 -1.2314159 1.1591288 -0.11371455 -0.22299425 2.2196374 3.328323 1.0576124 -3.1939044 2.1251526 4.207831 5.8536005 -3.2389867 0.8824579 3.0532067 3.127318 -0.77862185 -5.7033596 -3.3253415 -2.8562365 4.057069 3.9304457 -0.5065938 4.848156 -1.3668551 2.3721795 0.39403152 2.0850818 1.8222818 4.639929 -2.6200488 1.8459259 -4.332225 1.6614289 0.60533094 2.156966 3.9206092	Etamivan is phenol substituted at C-2 and C-4 by a methoxy group and an N,N-diethylaminocarbonyl group respectively. A respiratory stimulant drug related to nikethamide, it has now fallen largely into disuse. It is a member of phenols and a member of methoxybenzenes.
91825702	-19.204094 38.91758 22.897043 -5.4873633 4.57074 -114.50502 14.724517 -1.3270805 68.660736 27.262503 0.44844452 -27.17346 -53.03281 29.420319 29.983646 -18.998728 30.103405 -53.462616 -135.00023 66.01163 -33.83893 -89.431366 -67.37633 -30.624441 -50.336178 11.344867 19.245584 37.18418 7.9930005 -37.89418 14.88868 -13.29597 17.611683 51.963436 95.29835 3.0820563 -30.190956 61.94191 16.492447 1.9618403 -60.829918 27.605492 -10.488676 6.43056 -19.257257 -1.3289692 -5.717065 42.941807 -7.3888874 123.11977 44.400776 -19.029966 60.305782 14.094662 92.02067 -1.4180946 -21.396051 59.078957 -22.299885 -15.156937 28.073336 -41.89762 8.444323 31.679277 -39.03896 2.6888638 29.824327 20.947609 -1.5608286 -41.678776 4.8522077 27.08146 -66.28469 24.644993 -2.9016805 -38.526913 -104.10325 63.473686 -3.5108843 15.078905 -60.729496 -43.05519 -33.961597 18.580477 36.086765 -16.719294 51.62042 17.337027 50.20733 -19.015385 -9.201029 2.0436294 -0.95133317 26.819408 -13.980401 -28.170536 52.884537 14.706126 -0.22808872 -21.501745 58.66697 -4.3055086 -81.6942 -4.7820907 48.96164 22.198082 -11.057394 3.5540967 10.253889 35.47807 -44.705017 35.67618 17.65106 -9.744035 85.10896 -55.315792 -24.7082 33.607544 59.55434 48.675884 53.62747 20.805664 -65.12074 -21.466469 43.907547 -115.30773 99.35572 48.900597 -70.23067 49.847023 2.1962695 27.79873 -78.01874 102.58323 122.38403 25.214926 27.270567 -20.634731 97.320335 81.065735 -47.198395 -3.114664 19.528133 29.718357 130.88467 -52.20147 -43.137386 98.8997 -74.30624 11.750125 48.5038 25.3748 -57.24699 25.844254 2.4896123 31.584106 107.47588 61.727478 119.53107 -24.82455 -112.35801 3.0335903 -55.572285 -4.3368354 36.52413 -17.162336 161.29181 48.13694 -69.51629 1.2679474 46.938644 65.2959 50.751827 -12.803376 -19.436512 -0.4389758 83.68891 80.076 -20.924519 -16.726233 -60.239388 14.265627 -56.981525 3.9919872 7.477617 -19.047869 13.588846 -45.810776 22.058533 -3.9013562 40.674553 30.5883 16.246214 38.365883 5.114395 41.864914 11.5639305 6.0781507 13.818053 15.565825 0.79365313 -12.268919 31.610674 80.98948 29.516024 -7.0725946 -10.41513 3.8699007 -4.3710613 46.338142 10.776598 -17.903568 -42.268814 -23.626965 -28.924362 51.640427 -16.11537 -1.51835 29.875292 -31.811657 -12.187526 1.7758625 -8.712629 56.192852 -26.29434 -52.97237 -57.16723 22.906487 22.919525 34.55191 -2.9236732 14.956287 12.146875 4.317273 -10.919713 11.44753 61.16168 -6.264704 -83.618645 -36.947903 -14.015582 -3.6533017 0.81105155 -19.97864 47.60096 12.614563 10.605209 -42.45584 -17.481705 -10.270212 21.138508 20.127277 -34.807327 31.94366 33.72083 47.56832 1.6838301 -85.47352 -36.015293 19.917645 -37.900387 -40.906494 14.170818 -11.143739 13.125321 -24.945217 39.840183 37.758526 62.615185 -17.088596 6.4487066 3.2800663 11.480174 8.2461605 89.09767 80.09009 -12.400566 -40.02088 45.48233 40.232037 -0.8022257 -13.669232 16.011847 3.7071855 58.769928 -53.78041 -32.311928 -20.155815 71.12223 17.974012 37.019363 -37.647743 102.21238 -10.647143 27.73225 -91.36735 -17.871502 -20.656628 51.05963 24.009144	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a branched amino oligosaccharide (tetradecasaccharide) consisting of a linear trisaccharide unit of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, connected by (1->3) linkages, to the beta-D-mannose residue of which are linked (1->3) and (1->6) alpha-D-mannose residues, the one at O-2 being substituted at O-2 by an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide units.
46926262	8.933571 20.248196 7.263833 -9.099046 4.650199 -25.419743 -5.1545477 16.23851 4.923269 14.053716 18.703959 -12.731956 -0.6076943 6.8722787 5.4448853 -12.438903 6.1305885 -0.7291436 -31.010183 12.599282 -21.737255 -18.806227 -19.267122 -17.289965 -17.598654 8.003133 5.967764 18.566757 -8.730541 -16.825739 -2.890694 -3.998184 2.4518151 16.433367 20.599466 8.572778 5.064936 18.903866 0.3992362 7.057234 -13.448982 -1.0183775 -3.5277464 -8.187071 -17.42838 2.7981443 8.093452 -0.86580014 -5.5121922 6.2982645 23.85076 -1.1777775 14.238676 11.433956 18.747782 -5.242976 2.8704562 -2.216017 -9.40392 -11.78469 6.468867 -10.843912 8.222731 12.509648 -3.6109161 -0.07695159 8.888143 1.5668185 6.9100003 -0.3113688 2.406365 8.612583 -20.756931 5.8063645 -3.9845412 1.8707161 -20.19322 6.878728 6.5993366 6.763436 -8.907637 -12.476665 -2.0719323 7.5845704 2.9394777 -2.7177274 10.275666 9.718465 14.660142 -8.446852 -4.7095118 0.06384224 6.313794 3.6049864 -9.293331 0.25313216 15.320656 -2.2564776 4.407421 2.9903727 10.297699 7.662196 -11.140335 -2.4797475 -3.9202688 -3.011761 0.6659362 -4.0610557 8.434959 21.17641 -18.670134 -5.2858825 -13.556444 -3.0205364 15.726305 0.47071308 -3.2562168 0.24323243 14.359081 13.501741 21.125511 -4.654629 -22.942352 -1.1563505 12.105439 -24.85718 29.051031 17.198418 -2.795478 20.891844 13.073265 -1.4098139 -17.985912 18.07588 24.654905 1.9738426 8.473036 -1.6024082 28.22659 15.922127 0.3541082 -6.105709 4.389438 17.74495 27.108488 -24.144121 -4.2794433 26.76937 -21.620478 2.0760238 13.793462 1.6312357 -23.55454 0.50940394 -4.5259523 4.2112308 17.534012 20.121431 23.132648 -11.081247 -15.900606 4.26354 -19.100178 -11.713536 10.245604 -13.977314 26.36379 12.762893 -19.416588 -0.33590978 6.586997 12.634652 10.8399935 -6.3250766 1.6158524 -7.178733 23.758907 10.1141615 1.9508861 -6.3756776 3.2238011 -0.88110274 -8.135755 -2.678724 11.481358 0.028851755 -4.3875985 -2.3521006 2.9366622 0.53630316 15.6481905 14.281377 2.8703306 -2.9905534 -8.481254 5.4861784 4.7205215 -3.5551014 -2.6664586 -2.1796906 -10.280851 -10.332754 11.600198 18.53864 1.8634564 3.2379417 3.729863 -2.7752328 14.399284 13.193547 1.391385 3.317661 0.345998 2.6435962 1.0375694 9.031949 -4.871881 5.206842 13.261425 0.6490758 -1.9973767 -6.525041 -10.633451 8.215689 -17.519758 -9.98898 -3.3267467 0.036913514 0.25092304 -2.0626602 -1.568212 13.615648 -6.1672134 -7.4536324 2.4349537 1.324807 19.332253 -6.571345 -2.3011527 -5.150897 8.31339 -0.01952067 -2.260866 -8.034623 12.999124 -1.327601 2.6686034 -4.601966 -3.879522 0.25713867 15.502616 7.981633 5.510626 0.40185326 -2.738601 7.7714996 7.253855 -19.489082 -4.5602355 -5.7054205 0.3225332 -9.294724 -2.682308 -3.4856489 6.2127957 -2.7039068 6.567705 4.3273625 10.758929 -7.390705 -1.0226202 6.954098 16.632538 1.4083787 21.710918 5.851817 0.8533241 -12.442737 -0.61652327 3.1125405 1.0972073 -5.479546 -9.678157 -0.29739878 14.013633 -7.8892584 -0.0842404 -8.486817 8.326206 -4.1961303 18.858286 1.2659584 14.577221 -6.723799 3.949829 -16.317053 -3.592643 9.587584 7.3451867 7.824405	(Z)-2,3-dehydroadipyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2,3-dehydroadipyl-CoA. It is a conjugate base of a (Z)-2,3-dehydroadipoyl-CoA.
253994	-3.3025258 3.1321461 -0.20677805 -3.6403363 3.74772 -5.9826813 -5.46902 2.8474717 -4.3261185 2.572752 6.125491 -7.0178947 2.9417183 8.19387 5.418971 -1.4880055 2.5387993 1.3397338 -8.906487 4.2562933 -4.4782276 -3.6202424 -0.09871769 -8.559236 1.1879865 1.0967097 0.5784833 7.835348 -3.4932606 -2.2938867 -0.11909115 -2.2548459 2.877172 3.0322196 -0.81245625 4.607444 1.562001 3.2680483 -0.35126993 0.11907793 -2.5199528 0.6370833 1.5341396 -4.9405303 -1.3987803 -4.1257477 7.4953766 -3.6584272 0.20723312 5.865331 5.2082677 1.1610138 2.5593076 3.2830462 -1.8278232 -0.59825367 -3.1211603 -3.854759 -3.120356 -1.049654 -3.1486678 -1.2828856 -1.0430312 2.030508 1.0848591 -1.4638993 -0.25627246 -0.21161208 -1.129293 3.063825 1.3433919 0.72255456 -0.6550802 2.750251 -1.7472713 -2.6957698 -4.405931 6.7175775 5.8334007 5.632396 0.49805903 -4.193496 -0.16384444 -0.8400733 0.05230528 -1.3512597 0.10309672 -2.4406617 8.662418 -2.8692448 -1.1612539 -4.356636 0.87912434 0.3021481 2.3276818 0.6843318 0.75971395 -0.06142105 -5.1781 0.8685516 -0.27727115 -3.3564777 -6.191668 -2.829342 3.8880444 2.3188648 0.6579302 -4.926573 2.7876122 1.7807587 -4.530015 -3.6467788 -5.128258 -1.7324594 6.61877 -4.013192 4.4159017 -0.51748085 -0.14026159 5.6787457 2.8999603 0.31713304 -5.3222065 -1.1976949 7.240354 -7.4264417 3.6435046 5.922251 -1.2356443 2.5847864 4.9295206 0.6912215 -6.290749 0.58474606 6.5591235 3.2632413 -2.6765192 -2.9970932 4.981334 4.658855 -3.296326 -0.6848289 -0.32193333 3.8951366 8.965002 -8.2615 -1.5921272 1.7995667 -7.2238517 3.2974763 8.864804 -3.7216895 -9.976072 2.4363918 -3.9618568 2.497399 5.4636803 1.2793182 1.7922517 -6.8539243 -3.5122426 -0.8717852 -2.5604727 -3.6833203 8.601525 -2.475921 8.951058 4.1954017 -2.6801033 -3.3776724 0.13682283 0.7058979 5.5919623 -1.2674366 2.8597429 -3.0168388 5.382449 0.885563 -8.008004 -1.0982133 7.3936033 -1.7624 -6.2978745 -1.9422265 5.427509 0.10395387 -4.2366204 1.5072683 -0.66202384 2.179352 5.5929394 -0.9810914 -0.39570946 -1.3372726 -5.4863954 0.1835513 2.3741915 -0.23992725 0.6564098 -1.8820277 0.09630022 -8.62629 2.4552114 2.8988986 -0.32269517 -0.8531815 -0.884452 -0.5362439 5.282282 2.8750002 -2.129043 5.6580563 2.0099008 -1.6785691 3.4119892 1.0002102 -3.9823494 3.1870332 0.32947364 -3.5197217 2.932332 -7.1626883 -6.3967476 -0.34409875 -7.2411284 -0.004480183 5.765201 -1.0788025 -0.60175985 -3.4103444 0.97425914 7.8436265 -0.16974615 -3.2169807 -2.4061942 1.1569148 -1.2309358 1.0716286 1.5227126 -0.36439094 1.0242918 -3.04603 -1.5737556 -0.6006614 1.7293391 -2.431106 2.917057 -1.2082574 -2.8173165 3.2290812 2.0703595 5.6684303 3.2583501 0.4578689 -4.8383784 -1.8391683 3.0550177 -5.695886 -0.39777684 -5.666196 -0.012337133 -4.6934657 -5.348614 2.8387043 -5.338352 -0.67580414 -0.29096127 1.5909524 1.7576447 3.8758848 1.2403262 -1.3920023 0.59927964 7.1327915 9.23842 -3.5576606 2.969983 4.344514 2.339783 0.5079959 -6.868722 -7.510815 -5.696931 5.547535 6.799912 -3.069605 4.9828863 0.19632174 6.1944833 -0.53688836 2.5728114 0.9852054 5.959635 -1.5338442 1.9568697 -4.053721 2.1207576 -1.7797029 1.9361471 4.492143	4'-O-methylnorbelladine is a phenethylamine alkaloid that is norbelladine in which the phenolic hydrogen at position 4' has been replaced by a methyl group. It has a role as a plant metabolite. It is a polyphenol, a secondary amino compound, a phenethylamine alkaloid and a member of guaiacols. It derives from a norbelladine. It is a conjugate base of a 4'-O-methylnorbelladine(1+).
5709760	5.881107 10.434553 -3.2829487 -3.4263759 2.9222553 -5.151851 -11.981773 2.6413605 -10.730543 5.770947 10.420455 -7.4021106 3.4849384 12.574834 5.73143 -5.66577 4.599027 4.3450527 -8.758751 4.7269754 -3.1810641 -0.7821104 -0.3569977 -5.9961033 -1.3288238 0.17030099 -0.6525112 7.891136 -2.7332094 -8.810042 -2.1267014 -1.1527808 0.65591574 3.6500924 3.8348117 4.401599 3.3324258 1.8291326 -1.4077435 -0.5737015 -2.322515 -0.63149655 6.120654 -1.9392327 -2.9255493 2.7908063 8.400338 -5.9434905 -0.4385306 -5.5826306 6.7756543 1.0020653 4.0909657 2.4356184 -6.893771 -1.2539246 -4.4006214 -5.8523445 -3.9064405 -2.7548275 1.5462364 -1.4373887 -1.9307015 4.63246 -0.14551234 3.2580485 -3.3658817 -1.274623 -3.3497686 -1.5230507 2.5580025 -0.54367864 -2.917404 -2.4642348 -2.1302545 -2.8474958 -5.550668 9.017562 8.438211 7.9067097 5.842682 -2.2826955 1.7798214 5.9431477 -3.797334 1.2381742 -0.41069135 -2.9717426 11.089843 -3.7981067 -1.2327666 -5.9306154 1.3530153 -0.16907167 -0.96347237 4.6715126 -1.6236748 0.10403867 -6.3792486 3.1943815 -1.5473422 -7.2152176 -4.540077 0.75398797 -0.63546383 4.472403 1.7792406 -3.6572378 2.2581975 4.3699794 -3.4435937 -2.1873 -9.938931 -8.579436 4.5371456 -1.4072025 0.9781433 4.0728745 -0.35942268 10.461812 6.71759 -5.240909 -1.7957537 2.1804078 10.434892 -12.970529 8.721636 6.226962 2.811892 5.518178 5.985885 -3.759245 -9.295139 2.849249 8.322426 1.8493662 -0.7321696 -6.2609344 0.52011794 6.0357323 -3.474726 4.4427137 4.4693255 2.2703533 12.082251 -6.176225 -4.649259 5.7262373 -5.2950077 0.12559174 8.11672 -7.911413 -10.463025 2.2089596 -2.7865288 -4.777205 -1.5730606 1.68219 4.619349 -8.538711 0.71582055 1.972551 -7.7834234 -3.0416703 6.2855015 -0.9892257 10.735039 7.211602 -0.62417614 -1.3730513 0.63024384 2.9846044 6.292551 2.447599 3.6661203 -0.8538368 6.7919583 -0.4706499 -7.7225313 1.5831248 8.609728 1.1613313 -7.1850705 -7.013288 3.811573 0.17037791 -10.161646 4.6225195 -4.6984005 -1.5571506 12.321121 1.0360839 0.41033506 -2.3948698 -1.7863172 -2.459414 3.5483174 -1.5404996 0.18629664 1.174154 7.0755477 -9.9342 0.19909595 -0.3379426 2.1049874 1.3909724 1.2099695 -8.261456 7.448402 -0.37181538 -1.5377841 8.948582 6.862587 3.5583148 6.8523583 0.97127396 -0.20786875 0.115752 -3.428631 -3.8868647 4.8288903 -6.9805923 -7.016331 -6.9659295 -8.659685 0.39260393 4.5047445 -6.210049 4.296103 -3.0254345 6.382266 9.185017 5.9962854 -2.591498 -1.4185128 -2.3301675 -4.987688 -0.2306444 -1.1023625 -4.1083775 -0.28102055 -10.480111 -4.916515 0.49602717 -2.6864905 2.944162 5.9586577 1.4560232 -5.4006763 5.9790816 2.848146 10.854153 6.512047 -2.961681 -3.2787871 -2.829373 5.786215 0.4264386 -3.5913315 -13.474548 2.3922791 -4.0325108 -9.452432 2.385714 -4.891526 -0.06396412 0.036086023 2.087439 3.1523783 6.5660915 1.3432378 -3.9434857 2.8479118 10.4677925 6.217521 -2.05656 2.976458 9.255168 -0.087921456 -3.6409097 -7.8896065 -3.0133212 -5.4900527 8.025035 3.4955316 1.5505109 6.3988276 -1.1661143 3.1383543 2.7965138 3.0101817 4.726495 5.3322973 -2.416232 5.600789 -3.7379344 0.41908285 5.649419 2.3121607 1.3028051	C3-thiacarbocyanine cation is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzothiazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a member of benzothiazoles, a cyanine dye and a benzothiazolium ion.
26322458	0.16193765 5.574536 -3.407604 -2.2697055 -1.354268 -2.7442667 -10.076386 3.1209261 -2.4054909 2.1213737 5.913498 -7.4032416 -1.4815576 10.716729 -0.74765337 -2.92777 7.6000004 3.4102569 -9.801052 5.8832145 -4.5668473 2.216349 -6.0276575 -5.994469 -2.2248855 -1.6960555 -0.7457766 7.9624615 -2.6486716 -5.201447 1.1768093 -0.68927187 2.2305994 5.993156 4.957207 0.85583454 4.3897147 1.2087816 -0.40397003 -3.6976905 -2.946443 0.13031754 3.10428 -2.143588 -5.080308 -0.12847146 7.446036 -4.051304 -0.4263963 -0.638604 8.799844 -0.41798016 2.0256782 2.0725627 -5.7144337 -1.1185342 -1.8761125 -4.8039207 -6.9410615 -2.6805546 1.0979694 -0.9287176 -1.2799599 4.6805077 -1.4908857 2.065306 -1.4034489 1.8144648 -1.3430028 4.1940675 -0.3331794 2.098453 -1.9365019 -1.0169091 -2.9327486 -1.0660784 -2.350736 7.6044173 8.231527 8.328739 -1.5200148 -5.4590535 0.7389809 7.766123 -1.7184769 -4.274846 5.0724316 -1.7270341 11.366647 -5.3836417 -1.7325399 -6.4867635 -0.6030976 -0.09358306 -3.359659 4.867932 -1.949674 -1.6335088 -5.2756243 2.5585613 -0.32203168 -3.9891548 -7.195866 -0.38177684 4.1172175 1.8908112 2.794073 -2.6261048 -3.3651464 5.996385 -1.5672656 -2.9036126 -1.6965677 -3.2960794 10.464428 -5.304976 1.9091524 2.2860384 5.2690177 6.1464834 1.381999 -3.699814 -5.915377 0.97155285 6.2828865 -5.898508 8.754132 5.6918097 1.459495 4.289785 5.7233653 -0.41356727 -11.234513 4.83001 11.002514 1.9702206 3.3589742 -1.7140213 2.5577276 6.8997793 -0.6724691 -0.4208166 4.247228 4.9437428 8.325542 -2.221933 -6.0497956 8.03035 -5.947901 0.090359405 7.473473 -3.213228 -9.243493 0.7999744 -2.258643 -0.90815085 3.344549 2.4904835 1.8380764 -4.5458293 -2.7748792 -1.5001225 -10.201039 -1.6764156 2.1562104 -9.341903 12.746232 4.8590417 -3.2151093 -3.9397926 -3.2271743 -1.0873705 9.531824 -4.335021 3.9005659 -3.7907617 2.665848 1.2389804 -5.7509165 1.2336901 6.455981 0.50980926 -2.1944208 -1.6078876 4.5189877 -2.422658 -3.7854366 3.7797832 -0.3798027 1.9365457 9.986165 -0.7583834 -0.10064578 -2.8278718 -5.057555 0.6528806 -0.8985067 -2.0953605 1.4984761 2.0786138 5.8935995 -6.0386195 0.6618928 0.5005468 2.3574145 3.9089499 2.558634 -4.2563415 4.785557 3.5616264 1.1858903 6.133117 2.6079109 5.1514454 5.4887896 2.6053736 -0.5277955 2.9800303 -3.3527107 -0.75386596 5.753228 -10.5077715 -4.7479963 -5.73507 -6.046403 -0.4465989 2.4306061 -6.966807 -1.1240828 -0.8690873 -2.5948873 5.55346 1.7909416 0.68125373 -1.27594 0.5277499 -2.0582864 1.7026645 2.3538916 -0.13409221 1.084358 -11.357788 -7.0088754 -0.8018 -2.5082617 -1.9921801 4.3120275 1.9885954 -7.301954 2.3457124 5.987737 5.776859 9.5236225 0.9429307 -5.28274 1.8415557 4.6914 -8.300861 1.4195398 -7.228987 -3.0922134 -1.4150589 -7.8268385 1.852984 -6.0078135 -2.8759809 -1.2066003 1.8845131 3.3144808 4.6206784 3.1429284 -2.6206868 -0.043356135 9.430788 12.599309 -5.014826 1.3230124 2.6536417 -5.034408 -4.2051325 -8.839719 -6.7428036 -9.266908 4.372644 3.480904 -2.8490682 -0.20942551 -1.9676132 3.5335653 1.0641127 1.6222587 0.52451164 10.394588 -4.7895823 2.2988667 -7.350454 0.5255676 2.149251 0.857215 4.5920095	Alogliptin(1+) is an organic cation obtained by protonation of the primary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin.
783	0.06544227 0.09804316 -0.20698768 0.20311007 -0.6116844 0.3433032 0.20131692 -0.061133355 -0.19094776 0.29069418 0.32680684 -0.06599873 0.40369952 -0.08157975 0.27888218 -0.2626469 0.055640057 -0.19635284 -0.3793717 0.3741417 -0.358801 -0.022876043 -0.26398915 -0.0480523 -0.45269087 0.15770033 -0.29425338 0.24136731 0.07310514 -0.50243086 -0.32174256 -0.08034249 0.17274496 0.38741165 0.36947554 -0.1789351 0.10759948 -0.0417721 0.39367178 -0.03812164 -0.2120221 -0.12988313 0.23464386 -0.104322456 -0.14828339 0.043141656 0.36280903 -0.38702288 -0.44260806 -0.2533437 0.48995548 -0.20488343 0.17973894 0.13648592 0.2602642 0.34367615 -0.19006568 -0.14622599 -0.13615763 -0.049850572 0.16722593 -0.14682046 -0.051318288 0.50939506 -0.14764914 0.27890745 0.1029111 0.107962556 0.10350134 -0.08056199 -0.07286228 0.396617 -0.37165406 -0.17736603 -0.16019699 0.123033814 -0.16407435 0.27467638 0.08841536 0.28762788 -0.06535995 0.048368026 0.11020485 0.4963165 -0.028122274 -0.25438404 0.06395978 -0.18880847 0.48450816 -0.048852596 0.00934214 -0.3156642 0.04912603 -0.094909795 -0.13277088 0.23866545 0.3202624 -0.36047226 -0.020321839 0.03840985 0.36673647 -0.15649319 -0.104084015 -0.037861995 0.100107655 -0.12724487 0.25034553 0.08959961 -0.17063756 0.3907225 -0.07701382 0.21435612 -0.12026145 -0.071695514 -0.1325751 0.29202694 -0.12848222 -0.21660864 0.13834503 0.18975562 -0.2227734 -0.16572762 -0.16320136 0.058569975 -0.14352487 -0.24651167 0.18512261 0.2654601 0.12083854 0.17059526 0.30696043 -0.3758044 -0.36645228 0.14724493 0.23749726 -0.14019355 0.21733287 -0.12431608 0.27895623 -0.06648429 0.051829774 0.41062078 0.1394779 0.18993387 0.277466 -0.19327718 -0.39452884 0.36713716 0.070691034 -0.021099392 0.012273788 -0.1331179 -0.18487805 0.14230698 -0.10691099 0.08789657 0.15210168 0.30747232 -0.27941278 -0.16696684 0.16646849 -0.005819725 -0.17302956 0.3369139 -0.11915751 -0.46617472 0.47127324 0.3359786 -0.24141319 0.10381366 -0.15231377 -0.03054526 -0.0064832307 0.19631119 0.17571758 -0.07199095 0.22190455 -0.0359151 0.11805333 0.033187103 -0.01722898 0.008480379 -0.06557703 -0.17917502 -0.044594456 0.2159868 -0.5260929 0.32365584 0.10542162 0.040229492 0.36064482 0.5105773 0.016499596 -0.09073273 0.27103552 0.039589785 0.5511733 -0.090013355 0.26935554 0.094152324 0.13103907 -0.17025644 0.35753846 0.22307476 0.039016835 -0.12464687 0.044886246 -0.27644318 -0.031167537 0.21394816 -0.06077732 0.38028312 0.32859427 -0.035309225 0.5759614 0.13873975 -0.2421396 0.5115168 0.24211913 0.59474134 0.45127213 -0.5893209 0.11453325 -0.019833846 -0.52639043 -0.017803088 -0.07828327 -0.267484 0.14908536 0.19069645 0.3134634 0.52810055 0.2524044 0.09525475 0.17913535 -0.032877363 -0.19123109 0.32162637 0.042530283 -0.05264543 0.19434556 -0.53398174 -0.32463315 0.17440534 -0.38359326 -0.165204 0.2633996 -0.07472511 -0.56480664 -0.2800487 0.025656205 0.017772414 0.7131286 0.35448337 0.12782271 0.21863632 0.022539169 -0.1706717 -0.022847965 -0.15675685 -0.102693945 0.24321614 -0.24744287 -0.069463044 -0.075271696 -0.28362387 0.08393493 -0.2002424 0.3610358 0.048406336 -0.31852886 0.06157822 0.06230566 0.2795048 0.2972247 -0.46266744 0.2226596 0.34439462 -0.019315764 -0.36753488 -0.028323114 -0.25601286 -0.43290693 0.24969506 0.45361206 -0.25004372 -0.4329553 0.19042404 -0.054423932 0.27918118 0.29528344 -0.15103842 0.120925605 -0.23956615 0.24538629 -0.053015262 0.08307964 0.22935171 0.18959248 -0.13422216	Dihydrogen is an elemental molecule consisting of two hydrogens joined by a single bond. It has a role as an antioxidant, an electron donor, a fuel, a human metabolite and a member of food packaging gas. It is an elemental hydrogen, a gas molecular entity and an elemental molecule.
54686184	1.5111043 10.859764 -6.915321 -7.909406 -4.4624505 -8.440207 -7.83947 5.8974547 -2.7073817 7.8070674 10.265188 -13.431658 -3.246264 13.947401 4.524623 -3.0669796 13.393106 -0.22854824 -19.558464 6.568359 -4.2120867 -11.110198 -10.847624 -7.7914643 -0.7876159 -0.57132185 2.3300104 15.842349 -4.0728903 -11.839056 1.0568033 -2.3497553 -1.6999054 10.900425 8.361507 3.402825 -2.365602 10.141964 -4.083173 -1.6798407 -8.284447 -0.24000669 7.1033545 -9.042801 -3.393375 0.3746986 5.879036 -5.755045 -0.83716273 7.51818 8.764102 -4.282189 5.281656 2.2572582 -2.6364114 6.1232586 -7.2477818 -1.1388705 -5.6851177 -3.5202343 2.444696 -4.1916356 -3.4483073 12.960363 -6.5664973 0.34723312 4.562729 5.138282 -3.7293472 5.4484363 -0.0684576 -0.85554904 -8.857718 1.1497934 -0.17670627 -6.1641383 -3.4466157 15.589276 12.188229 14.781725 -5.219723 -7.947519 -2.0648296 8.798242 3.9919956 -7.157911 5.116897 -1.7488854 16.514568 -8.886494 -0.10050978 -1.5732625 -4.763601 -0.87989175 -6.2554812 7.108226 -2.4373279 1.335269 -5.77069 1.8921278 2.644913 -13.066326 -15.336957 -1.0681629 8.7345495 4.206943 -1.1196529 -5.7229757 -4.8998213 3.4191587 -8.858552 -0.45088285 -3.3235307 -4.2115293 16.160786 -6.018904 0.94982415 0.38698465 2.136148 13.441763 2.5199013 0.5981259 -10.411347 2.4353018 8.253895 -13.743808 11.842773 9.201385 -3.0152292 8.496134 9.486262 -1.1970512 -18.573372 7.093488 18.148186 5.536795 3.6651614 -1.2293856 11.586562 11.26284 -7.4275894 -2.1850214 -1.835793 4.775365 10.09362 -6.3269258 -8.915495 8.730452 -10.916176 0.0019556582 9.442068 -4.12571 -17.774729 4.349773 -4.3053393 -0.94251275 11.447912 4.925633 3.3731327 -8.730214 -7.4802575 0.6064173 -11.278333 -4.8555174 1.9113861 -8.780309 23.261152 9.272603 -8.497999 -6.156314 -1.3870883 4.11385 9.418251 -1.9909678 -1.9695946 -2.5739446 6.3217044 6.5190215 -9.664029 3.3749838 2.249526 -2.106062 -13.820634 -2.3280706 4.233875 -3.470366 -7.055124 9.126414 -1.0444098 2.39292 9.751279 4.053361 3.6904778 0.36797723 -5.3629184 0.12473236 8.798889 -1.9873699 1.4159367 4.5860987 3.8829057 -12.065667 2.8893332 8.232687 4.6912155 2.4538212 6.2962437 -2.8227637 5.6525736 7.2970676 2.787543 7.022668 1.1339176 -5.3637996 8.182801 -0.2250935 0.3805722 2.5567524 -1.7478827 2.2207665 3.9822369 -10.773926 -5.1372585 -0.01748398 -8.761959 -6.6767545 2.6869147 -4.00196 1.5087272 -1.8224807 4.5426197 3.6921256 2.2611568 -1.6090844 -1.9041319 3.2690365 -2.1857333 -1.0702401 -0.4573424 -8.148394 -1.5470375 -7.647265 -11.147799 0.5917154 -3.6614125 -6.107278 1.352294 3.5381517 -4.175688 -1.301839 12.333874 4.96638 2.1439052 5.8301516 -3.337177 2.9745975 6.931971 -8.399231 3.5206673 -6.241523 -1.940741 -9.097165 -7.3920574 3.0467482 -5.366854 -0.21978202 3.8245869 1.2533053 5.999811 3.0268016 1.7512923 -3.6551845 -1.6582391 15.562877 13.59034 -3.9786317 -1.6509205 6.470244 -3.76839 -6.4356337 -18.397556 -8.103137 -4.9871836 6.2593784 6.649678 -9.7315 -0.89358085 1.1578939 12.1317 3.3612335 2.0291662 -4.8281255 17.753958 -0.5356468 -0.8174667 -15.690294 8.247587 -0.22882542 7.3378673 9.62736	Pipacycline is tetracycline in which a hydrogen attached to the amide nitrogen is substituted by a 4-[(2-hydroxyethyl)piperazin-1-yl]methyl group. It has a role as an antimicrobial agent. It is a member of tetracyclines, a N-alkylpiperazine and a tertiary alpha-hydroxy ketone. It is a conjugate base of a pipacycline(1+).
56926114	4.174731 9.147472 -3.420783 -2.9700315 -7.4621615 -9.271493 -8.623553 -0.26643047 5.3696775 10.393141 5.323171 -6.5967903 -3.135713 17.055748 3.0298235 -1.7716872 11.977957 -3.0648117 -18.431572 7.67905 -6.877455 -16.867887 -11.250758 -0.9681865 -9.903916 3.7080295 2.819265 17.42436 0.13886611 -7.6642556 2.3152905 -2.135176 -0.35681176 9.15159 14.097567 1.9940255 -0.7777661 5.8270807 -6.9807673 -2.4006708 -5.8884015 3.623959 11.817425 -5.4073296 -2.4507008 -6.439443 3.0044181 -1.0522538 -1.2066107 9.609261 9.711997 -5.8643174 9.456474 0.28491524 4.2581735 6.847708 -0.69075215 5.227176 -2.2098296 -0.7514877 8.768584 -8.163694 -4.840891 12.0274935 -4.3839707 -3.365847 5.9369316 10.005319 1.7274026 -5.976302 -4.108159 3.555103 -8.532081 -0.9735376 5.6056156 -5.487701 -5.3936715 14.120722 6.1960554 7.7687926 -3.306042 -3.2502353 2.3054323 7.3055873 2.7501562 -7.7773275 7.123724 -4.825917 14.383685 -7.040855 3.1864038 -1.8943353 -1.1622459 -0.36943242 -3.812554 6.427331 2.4518065 4.6613793 -5.3953724 -4.656653 1.4254706 -11.445358 -13.044305 -0.93239766 11.139919 5.456024 -4.7700047 -6.3019547 -4.8254614 5.916741 -9.371737 1.5002291 4.0905504 -3.2106013 12.27001 -7.236762 -1.6475807 -0.7405338 8.004646 9.791109 5.110082 2.18661 -7.677827 -3.8605404 9.006819 -16.196276 13.130766 5.0507345 -7.4348836 11.295087 6.0303965 3.8781505 -12.424965 4.010567 17.6926 4.239095 7.1690598 4.3220005 10.976561 13.60531 -5.956709 -1.0025744 -1.6989746 5.644098 6.6082435 -7.704723 -8.59766 7.0604367 -8.576142 -1.5654576 0.6447551 -2.7235265 -14.7460985 3.6506798 3.6633167 -3.3177705 11.698055 6.591859 6.567302 -7.2863593 -9.190455 2.9956272 -6.7687244 -6.184412 -6.6638603 -1.8624576 15.841916 4.6509323 -11.338357 -4.6118207 0.7719157 7.3628745 4.8268657 -0.3990311 -4.421095 -3.8747134 3.904865 11.239555 -1.3131725 4.5272956 -3.3526664 5.6611004 -11.53415 -1.2458891 3.604909 -1.0343211 -4.7986016 2.860776 5.522265 2.618788 6.7491593 7.5557137 3.0136883 -3.2366898 3.1511533 2.2525225 9.093867 0.57861155 3.5182154 5.279384 3.142068 -3.1561015 4.5841727 12.214029 4.166679 5.8930755 4.604779 -4.576724 5.3357 6.303619 2.778472 1.6805278 -4.6700044 -8.172031 0.4063642 3.0863557 0.28462368 -1.1556689 -0.53637433 -2.0077648 2.8811135 -11.385393 -4.3989244 5.1196666 -3.6389213 -9.464291 -1.9969153 1.3789433 1.9304671 3.4298804 3.3269937 3.3880675 7.583746 -2.1401849 1.708251 -0.19462116 6.531945 1.1538217 -3.449594 -11.152893 -6.3665867 -3.068725 -9.114813 2.6304722 -1.067417 -3.3666503 -0.60888034 2.7228367 -5.112052 -8.94374 5.8025866 2.839274 -4.843882 4.7607594 2.2667727 6.724154 7.1562724 -5.0974355 -1.1774 2.7014897 -7.935991 -0.9987184 -4.348111 2.9035301 -6.4365773 -3.3598623 3.461803 -3.289228 3.8217757 -0.049413607 0.39364105 -1.6915745 -5.0964484 5.894595 11.691312 0.6124087 1.4199641 1.3456057 -0.24968037 -4.283767 -11.4791975 -3.618641 0.45166194 5.731441 5.561965 -9.357186 -14.995559 -0.08012614 13.127548 5.3346763 0.8422306 -3.3903694 20.200146 -0.5022013 -4.0754485 -17.017334 6.106076 -4.415985 1.5010688 8.5754	Withalongolide C is a withanolide that is withaferin A substituted by a hydroxy group at position 11. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an 11beta-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.
72193676	-3.8413954 4.726526 -0.73964846 -3.109647 0.5875223 -15.53005 -3.6533496 2.6814604 5.838398 1.7519853 7.2393494 -10.534926 -4.4896603 16.034056 10.187107 0.379646 8.985773 -3.5713906 -22.259396 8.984139 -6.7419643 -13.241249 -2.9123952 -7.272418 -0.66575766 0.0984132 -0.5075003 10.274897 -2.0830016 -4.1640773 0.22820303 -0.3439134 5.9401035 6.7592015 8.073415 3.8251128 -1.6005528 5.791264 2.1425617 -2.4023724 -5.294877 2.2470462 -2.5974407 -7.927844 2.610545 -1.8910546 8.148671 -2.1202703 3.2127552 16.366226 8.3689575 -0.60723037 6.1902037 3.7070053 3.903671 3.5968256 -9.012409 -0.6376662 -4.0218043 -1.5315623 -1.9606782 -5.5667033 -1.9627416 2.556893 -2.999548 -0.88412595 2.6161602 4.7086935 -2.5187352 2.3106093 4.3793406 -1.4031788 -4.8087125 3.1886292 -2.8457153 -8.153139 -13.138319 15.597765 8.42003 8.763779 -2.5639048 -7.714592 -1.6221564 0.7980043 3.111832 -1.8015484 2.0999367 -2.3875973 12.551397 -6.343788 -2.210323 -8.042602 -1.4038134 0.52249396 2.2038536 -0.56915593 4.7808 1.6998001 -4.5678177 -0.67281437 3.4220428 -9.2438345 -12.749346 -1.557348 10.6544485 3.5405176 -0.978725 -3.5635684 2.7549906 -1.3886778 -8.512458 1.2364578 -0.532783 -0.7748887 13.2136965 -8.50046 -0.7444507 -0.63529694 7.161281 10.796057 8.256032 1.8387585 -9.9255705 -5.0254703 10.080384 -13.53399 10.884376 7.8029203 -11.769032 4.6283154 1.7908278 2.8281426 -12.47813 5.3333635 19.250668 8.574377 -0.5531819 -6.5606556 8.965485 13.893536 -6.6349025 -2.9818947 -1.0840197 7.103321 18.123653 -8.136824 -4.438881 5.768132 -11.029207 0.7580291 12.762563 -2.1123245 -18.592186 4.493949 -5.512754 5.2125874 13.062618 4.241288 5.629556 -10.627293 -8.501434 2.0898418 -3.914995 -4.1296215 12.282531 -4.043363 22.000597 7.4228826 -5.1427135 -5.341743 3.0597055 7.2996855 9.098976 -3.6121285 0.17069687 0.038315095 7.6571794 4.1378155 -5.072119 4.1578016 -0.60764974 -2.511991 -14.057946 -3.9826424 3.7711325 -4.73398 -4.9236474 1.3131549 -0.03140212 0.8745338 8.2889185 1.0718744 2.2005036 3.7097588 -7.322683 1.2864242 4.611503 -1.8497477 -1.8596921 -2.2200897 2.1073067 -9.385923 4.7360587 8.01543 -0.06217839 -0.7476051 -3.26429 -1.6834917 4.646935 4.2070756 -2.0131848 5.3956757 -3.2567666 -1.4959441 2.0824103 3.8874836 -1.472297 5.587679 -0.56148237 -7.157247 0.86338305 -9.240558 -5.2333565 0.98772746 -6.749343 -5.6947656 4.927943 -2.5028534 4.8364067 -5.346912 4.6550827 9.672698 4.267587 -1.3201672 -7.2019005 -1.0214487 1.4951544 0.7591461 -5.3055406 -5.713429 -0.72808737 -7.9185095 -6.770948 -0.2089907 6.099187 -0.61972076 4.4440684 -3.2896552 -3.046154 0.33811778 2.4824958 7.5948195 1.0966499 3.8790164 -1.4311855 2.8108783 3.0621626 -12.288371 0.08176343 -4.30692 -3.7515388 -7.1181464 -4.8537545 4.895298 -7.8018403 -0.5609858 2.422325 1.902114 4.3243065 5.473274 5.726917 -3.5978703 -0.8314167 12.305391 14.761861 3.4027362 4.4691873 3.0181372 4.981593 0.6650795 -9.591064 -8.875734 -4.398534 6.4964 9.130037 -9.139571 0.5880902 -2.4000363 12.895936 4.342566 0.79404116 -1.4875897 13.792162 -2.4953642 3.5194676 -9.804576 2.6235838 -4.5369453 5.1702213 4.533648	Quercetin 7-O-alpha-D-rhamnopyranoside is a quercetin O-glycoside that is quercetin attached to a alpha-D-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is an alpha-D-rhamnoside, a monosaccharide derivative, a tetrahydroxyflavone, a quercetin O-glycoside and a member of flavonols. It derives from an alpha-D-rhamnose.
49792009	-3.671003 4.8979363 -0.7208651 -3.0570197 0.20220317 -16.176958 -4.3654714 2.6631086 5.484635 1.9753265 7.419206 -11.078635 -5.087748 16.01956 9.624595 -0.36110303 8.318167 -4.0794716 -21.825558 8.834481 -6.8336678 -13.437313 -3.3722858 -7.2373414 -1.500032 0.46743646 -0.9332808 9.280429 -1.7976712 -4.5399456 -0.07863648 -0.88480884 5.998629 6.244658 8.114846 4.249407 -1.8816056 5.610672 2.146604 -1.8444334 -5.2038326 1.9882472 -2.860843 -7.6600766 3.109363 -1.219156 7.983935 -2.0994937 2.6691787 15.362272 8.22241 -1.2467765 5.9531636 4.38335 4.3593974 3.1195533 -8.761805 -1.1187391 -4.170086 -0.95158577 -1.9733166 -5.2000213 -2.3879735 1.5111921 -2.8458624 -0.5346701 3.029224 5.1284857 -2.8274784 1.6588565 4.450109 -0.9125891 -4.777056 2.4442751 -2.9763417 -8.091723 -13.055309 15.513843 8.979784 8.722187 -2.5490105 -8.073546 -1.718169 0.7721321 3.3959267 -1.6089025 2.1319785 -1.5737963 12.209582 -6.261562 -2.4156363 -7.5475187 -1.493907 -0.49023336 1.3999082 -0.5267349 5.0115 1.4548016 -4.578042 -0.27142465 3.4441276 -9.683916 -12.410765 -2.0695755 10.231479 3.1249893 -0.39836842 -3.3267567 3.3241289 -1.0094587 -8.1597805 1.6332445 -0.51036507 -1.0608101 13.747116 -8.357634 -0.59010947 -0.85281664 7.6132746 10.860964 8.822434 1.4569888 -9.659831 -5.0959616 10.075577 -13.622867 10.557418 8.443714 -11.131305 4.272031 2.105412 2.65856 -12.724835 5.6292396 19.532257 8.77969 0.3531406 -7.1317444 9.256045 13.73035 -6.2645373 -2.9042504 -2.0176027 7.1987915 18.224731 -8.276147 -4.3912244 6.189671 -10.398899 0.3116427 12.513033 -1.9533195 -18.40174 3.947826 -5.524003 4.6410065 13.0923 3.7552166 5.6850824 -10.512136 -8.524002 1.8228905 -3.8471396 -3.895979 13.023105 -4.037245 21.061285 7.2486596 -5.349831 -4.7322483 3.5340059 7.214955 9.297946 -3.8782346 0.20984486 -0.27145723 8.140859 4.551407 -4.123625 3.6397574 -0.55772656 -2.3001106 -14.002009 -4.2852297 2.8511364 -4.6419396 -5.203001 1.6940893 0.2938074 0.7847846 8.070635 1.2378899 1.8813255 4.3467336 -7.3797994 0.9144856 4.719168 -2.2440803 -2.236181 -2.4966092 1.7954221 -9.287668 4.2381005 8.07877 0.11408575 -0.6738671 -2.8010418 -2.0055106 4.579422 4.4267325 -2.0602627 5.4667873 -2.9206493 -1.5265309 2.5795693 3.7350082 -0.9061394 5.446522 -0.56575257 -6.4161367 0.5054487 -9.583508 -5.4969625 0.70569336 -6.9018183 -5.478778 5.724057 -3.1474597 4.890421 -5.6367583 4.09261 10.02305 4.8011622 -1.1356195 -6.4658275 -1.7690349 1.1853704 0.77270526 -4.4389305 -5.091492 -0.5486794 -8.025736 -7.059344 -0.1780706 6.382806 -1.0336545 5.05211 -2.5207205 -3.1589274 -0.0541896 2.38377 7.3031964 1.1295198 3.7600367 -1.6331378 2.4389925 3.4329765 -11.508425 0.11107474 -5.3128543 -3.2252018 -7.0405993 -4.3793178 5.408274 -7.969793 -0.7274838 1.8307794 1.6275771 4.006778 5.227615 5.5608206 -3.189395 -0.105864376 12.79965 15.185475 4.0140295 5.033032 2.8132834 4.6797104 0.56158113 -9.24979 -8.889022 -4.2672863 7.0150733 9.031253 -9.062931 0.69540924 -1.9540995 12.501601 4.5700192 1.3392857 -1.1424996 13.288507 -3.2237108 4.020517 -9.584253 2.3390627 -3.851653 5.1059856 4.9513154	Quercitrin-7-olate is conjugate base of quercitrin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a quercitrin.
146570	-1.1810133 4.4334946 -3.9104404 -1.6363024 2.3262866 -4.4457784 -8.306265 3.1696718 -3.783972 3.7378511 4.7692327 -6.231737 1.5059953 7.0822506 2.193065 -2.673826 5.1913047 1.7142678 -11.377033 3.7595282 -2.8804753 -3.1754868 -2.7588284 -7.55549 -0.27602917 1.6090949 -1.8376516 7.496835 -0.42402825 -7.147867 2.2301846 -0.5409038 0.98172766 5.9506335 2.8406522 1.4499707 2.3251362 7.314601 -0.5831063 -4.303514 -3.3156548 0.20937389 4.392945 -7.2802587 -3.0552669 -3.758003 5.673119 -4.927353 -0.93988657 1.425739 6.5659924 -1.3115406 4.9235177 3.6575863 -4.253973 0.6828656 -1.14971 -3.7185295 -3.0244975 -2.0452738 -2.0093334 -0.3480083 -0.7625045 7.403631 -0.34997615 1.4928131 0.45757586 -2.247161 -1.7521195 3.0760207 -2.0813088 0.9584088 -1.638732 2.1162093 -2.9016542 -0.013195574 -0.49806064 6.075976 9.60832 6.9530287 2.644314 -1.8473749 -0.101699874 3.2825181 -0.84599966 -3.2206683 4.425058 -1.158521 9.950019 -2.016401 -1.9812059 -6.476919 -2.8073626 -2.037281 0.941651 1.6479625 0.07486451 -0.41552976 -3.9664962 2.5956213 -0.36726773 -4.9046187 -3.7211738 -0.7935429 1.027294 6.5383077 1.4704819 -3.980227 -0.70433986 4.9114804 -5.353876 -1.1473438 -3.2697184 -5.6480217 7.109224 -3.323249 1.6389766 3.7457774 0.12918016 7.4818296 3.9462135 -2.1405153 -4.645852 0.61068404 7.9403434 -9.335726 6.8519588 6.328145 0.80329067 4.666205 6.7550354 -2.115886 -9.606148 1.8907495 9.378871 3.8020108 -1.0741715 -3.557222 2.4410045 3.1069446 -3.847661 2.1725657 3.315997 1.5019115 5.175294 -8.091276 -3.9532645 2.1681364 -8.679197 1.69302 5.573161 -6.606573 -8.260881 4.1926804 -1.5953586 -1.6660126 2.8049178 1.288789 1.5382003 -5.042726 0.33342174 -1.3061767 -4.5666466 -2.1627405 3.1611936 -2.7498028 11.389527 5.0429826 -1.8683628 -1.3026173 -0.50498074 0.20853075 7.5151997 -1.9700363 3.7551749 -6.418976 5.280687 -1.4686188 -10.872885 -0.070213035 6.184822 0.9024437 -5.6971707 -2.7564728 6.362278 1.5181814 -8.408634 4.1772985 -0.75085384 1.5043464 10.651232 -1.3624398 -3.0793364 -1.4946986 -1.456481 -4.335145 3.3286922 0.4961241 1.4689559 1.3903241 4.774206 -6.4609623 1.6800041 -0.14228104 2.3844333 0.21276303 -0.0564666 -1.194288 4.2690954 2.0858848 -2.7055438 9.186632 4.2554874 -1.6605775 7.698679 2.8050838 -3.3072484 5.25879 -0.49861768 -0.9824772 4.2925777 -9.063754 -6.8848634 -3.1934378 -6.069267 -0.27979594 4.118522 -2.5604405 3.2907898 -0.70065933 2.466016 10.150678 1.7960392 -2.820101 -1.4103429 3.385799 -3.6741338 2.4508896 -0.41221765 -1.8714051 1.5599071 -5.3090677 -4.1169124 2.768567 -3.1993861 -2.6948767 4.9908633 1.2116033 -7.210194 2.0057564 3.5349405 4.516438 7.249632 1.8529917 -4.7058067 -0.32351676 4.8355317 -6.0079803 1.5094422 -7.351854 -2.1483338 -1.0615157 -4.2162547 2.5648742 -4.9408455 -1.87301 1.1232425 -0.4778074 3.1856966 2.5199058 2.635653 -2.6152358 0.79049456 11.261414 13.923444 -5.091394 0.15672874 8.932413 -0.9682344 -3.1040413 -11.674427 -9.11558 -7.9489517 6.7781262 2.3094442 -1.6137508 2.1516132 -2.9140716 5.3624773 1.606319 3.3207128 2.58724 10.870117 -1.0986062 1.8671517 -9.6956005 3.4068887 3.4191718 5.507522 6.0990148	Escitalopram is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has S-configuration at the chiral centre. It is the active enantiomer of citalopram. It has a role as an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a conjugate base of an escitalopram(1+). It is an enantiomer of a (R)-citalopram.
5147	-0.9598654 2.756825 -1.5540832 -2.1981642 0.92255044 -4.6359167 -2.9516466 2.1598406 -1.621516 1.3567413 2.0964665 -3.1872964 0.5849701 1.352504 1.4675543 -1.6824963 1.3771489 -0.1294325 -5.423445 1.9926032 -1.2738867 -1.6387042 0.032409966 -2.9382224 1.3284587 -1.0491071 -0.21924877 2.582374 -0.85246956 -2.759633 -0.9242857 -1.0877626 1.2238011 1.7382257 0.18308708 1.5599357 0.76464176 1.3114729 0.5187406 0.9379399 -2.6883879 1.5788817 0.8595025 -2.3894503 -2.3787396 -0.7860905 2.2809014 -0.89302146 -1.1149187 2.3582082 3.4165113 0.15306413 0.68537235 1.4980353 -1.4868879 -0.32421637 -2.1414375 -3.008129 -2.6029925 -0.38131687 -0.2547716 -0.12835841 -0.02640295 0.35086522 -1.7290599 1.817781 0.2612828 1.1709156 -1.6486514 2.548485 1.1577322 1.259583 -2.040073 0.27374518 -1.2662802 -1.3703535 -2.071154 2.14186 2.4578288 4.4114337 0.32571468 -2.2780046 -0.7603476 0.7995548 -0.54461396 -1.2805272 0.21819758 -1.1211671 2.3813608 -0.4084819 -0.9994909 -2.4115946 -0.4731127 1.342814 -0.06274664 0.1397442 0.056304216 -0.6598354 -3.5470626 -0.40180254 -0.011995375 -1.6193504 -3.0148635 -1.0142286 2.2475405 0.068723276 0.4175033 -2.2515254 0.42094943 -0.47866988 -0.52766025 -1.9044578 -1.872149 -0.32623583 3.9312994 -1.7622313 3.0347264 0.57074827 0.31100953 2.8010216 0.30744886 -0.7137531 -2.6442559 -0.39416656 2.397563 -2.6613033 2.002343 2.5206103 0.32229605 -0.030214587 3.2006452 0.26272932 -3.712427 1.3175659 3.140286 1.9348983 -1.4864749 -2.1804435 1.4696934 2.7887352 -0.09092432 -0.9795282 -0.67673886 1.4041028 4.99856 -2.9710054 -0.83445376 1.3213322 -3.164254 0.68756205 4.443188 -1.9866644 -5.393681 1.0037105 -0.82224417 0.43456066 2.7304413 -0.22005841 -0.029270783 -3.7939093 -1.4697611 -0.92267525 -0.9357877 -1.1290488 2.7853339 -2.197573 6.279133 2.1242595 -2.1541219 -2.4771748 -1.0296464 -0.18098804 3.702047 -0.1284033 2.0492177 -1.7113521 2.1902945 0.38662356 -2.8925617 -0.61356723 3.5995243 -1.203126 -3.6147976 -0.9731133 1.6651613 -0.27671012 -3.553418 0.7174199 -0.61736035 0.5853197 3.719509 -0.40109769 -0.11050786 -0.784763 -4.154192 -0.2575117 2.506819 -0.05553937 -0.44339046 -0.38394985 -0.81340647 -4.982448 0.22128062 2.0555196 -0.09848684 -0.5114784 1.3831642 -0.21742935 3.3453455 2.1798894 -0.48360994 3.3483894 0.29914445 -0.050086822 2.8904781 0.5348879 -1.844189 1.1609633 0.24785715 -1.4956195 1.0579119 -3.182324 -3.0337918 -0.5216056 -3.8493788 0.5021504 1.6752907 -1.5025508 -0.25842604 -1.2921239 1.163741 3.759193 -0.48080003 -0.2541881 -1.4658737 0.9583392 -0.5461908 -0.65707535 0.6252146 -1.1802626 0.39020142 -1.0179707 -2.1137023 0.9351686 -0.6442567 -2.7420886 1.4901853 0.26973432 -1.3441032 1.3170393 1.9593602 2.2158818 0.36410695 0.43086237 -1.5023206 1.4962237 1.2882681 -2.953516 1.0481883 -2.8657243 -0.38519114 -2.2527313 -2.7179062 0.60594106 -1.9416206 -0.6257605 -0.4475071 1.9975346 0.9114607 1.7722908 0.79698926 -0.81303537 1.3857238 4.507139 3.1237206 -1.9392442 1.698439 2.3993845 -0.2494471 -0.5738776 -2.9560277 -3.7556496 -1.6483015 1.7056028 1.3073999 -1.985525 2.474972 -0.61810744 1.8425682 -0.9571906 1.6435128 0.013632843 2.063022 -0.6098571 1.0212904 -2.1735806 2.0302794 0.02825576 1.1162348 2.8761835	Salicylamide is the simplest member of the class of salicylamides derived from salicylic acid. It has a role as a non-narcotic analgesic and an antirheumatic drug. It is a member of salicylamides and a member of phenols.
70680292	-0.85614365 2.807517 -0.2005155 -3.018524 -0.5629215 -6.795027 -3.8643057 1.1687059 -2.6366875 2.4713602 7.3692107 -6.3102665 3.0434375 4.7807455 3.7413874 -1.276108 3.423034 0.5746281 -8.286483 5.1580977 -1.8611536 -4.0839996 0.7447367 -6.681297 -1.3145752 0.14963323 2.120153 8.089084 -2.6499166 -3.651007 -0.43148857 -1.9814894 2.19255 3.73552 2.609816 4.328482 1.444286 3.7994556 1.527633 1.8043597 -1.4389977 1.9658828 -0.35428262 -3.7931902 -0.42789504 -1.5512089 3.6383696 -2.8286314 -0.13874698 2.9849622 5.2207747 0.58241904 1.0892572 3.1133409 -0.070284955 0.4783725 -3.201629 -1.0066756 -0.2768397 -1.5311434 -1.6087087 -1.4976218 -1.1519914 3.298033 -1.2387686 -0.03037402 1.0841866 0.70857346 1.6536206 0.01375711 3.564015 0.9807738 -2.6700857 1.0031927 -2.2146158 -2.8278143 -6.7976894 5.9295526 4.797105 5.861507 -0.6423857 -3.9353495 -0.85135955 1.5570741 1.6534374 -2.0597613 -4.291787 -1.5475491 5.893655 -2.4709158 -1.1540732 -2.2646756 2.3076606 1.8331068 1.0288196 0.11935924 1.5492401 -1.6667643 -3.9297993 -0.19128758 1.410286 -3.7451017 -4.5477924 -2.4596746 -0.07597451 1.7998306 -1.2466265 -4.4857945 2.0677764 1.5820487 -2.0390615 -1.8508327 -5.4493675 -2.3938103 3.7806072 -1.4825677 1.3157003 3.0828993 0.5567024 4.561111 3.6329093 -0.9746732 -1.4023523 -1.9945735 4.8932233 -6.553497 4.8666306 4.9714575 -3.395474 1.9523276 2.504474 -0.5991576 -6.4267635 1.0718026 5.36442 2.758371 -0.98582095 -2.3745437 6.0355425 4.7477975 -1.5442867 0.3419367 -1.1000069 2.9175775 6.6269846 -8.550584 -2.8858247 1.8401551 -2.7139049 1.260288 3.5742655 -2.1221967 -8.001027 1.899002 -0.8379563 2.2960892 3.228414 1.3812324 3.9989204 -4.7214785 -5.4749103 1.2039393 0.07670058 -2.6680274 5.6194453 -2.4227746 6.6863747 5.543281 -3.3314767 -1.274713 0.3395618 3.4849367 3.7618756 0.6411562 0.944543 -0.28592038 5.4156795 2.2791271 -3.8311338 -0.61651206 4.5654926 -2.5308332 -6.8060203 -1.5260954 3.2271705 -0.51649547 -6.0083604 0.7861421 -0.8281269 1.657289 4.4517913 1.2134992 2.5329072 -0.898306 -2.0971313 1.8252344 5.8459997 -0.705654 1.6746814 -0.68732107 -0.89954877 -2.8882756 1.814534 2.6382089 -0.7257887 -1.5810286 0.6926189 -1.525996 4.237343 1.4317625 -1.0310156 3.5783224 2.3778777 -2.6713 4.733714 -0.29356575 -2.313865 -0.7126236 1.6914213 -1.50997 1.6406665 -0.03340426 -6.223298 1.8885508 -5.319964 1.0712221 1.8464001 1.4586079 -0.9379549 -1.0070397 2.9144156 6.0886345 -0.8844774 -2.9115272 -1.9854887 -0.40320435 -0.3659594 -0.77512395 -3.2158246 -2.2797232 -0.02897169 -1.590831 -1.5637442 -0.4242846 1.1164246 -1.2235487 -0.052635193 -0.03108384 -2.9481053 1.4012251 2.4651656 3.8203187 0.5863006 0.3124037 -2.1909344 -1.620266 3.338851 -3.04995 -0.31478328 -4.171199 0.09630005 -5.7221794 -3.6998174 0.4385004 -4.008174 1.4164848 1.677045 0.1598064 0.9472923 0.36189005 -0.12080005 -1.8629476 2.1714494 6.0323167 3.0963862 -0.31979337 0.9578285 3.0594547 1.0285006 -0.7788082 -7.109069 -0.8022921 -2.1822443 2.9090033 3.0146818 -1.8769225 3.8093045 -0.47540984 3.869484 0.85213196 2.3893845 0.15900631 3.45469 -1.5882384 0.911923 -3.2077568 1.4494255 -1.0875256 3.3075418 4.6865315	Feruloylacetic acid is a 3-oxo monocarboxylic acid that is 3-oxopent-4-enoic acid substituted at position 5 by a 4-hydroxy-3-methoxyphenyl group. It is a 3-oxo monocarboxylic acid, an enone, a member of phenols and an aromatic ether. It derives from a cinnamic acid.
6971093	0.12651098 0.564049 2.2919762 -2.3213904 -0.7065801 -3.4603307 -0.6295364 1.3712878 -0.87124485 1.4977663 3.5744963 -2.2072024 -0.30263364 -1.9150547 -1.5537355 -1.4941487 -3.320241 0.3668238 -1.0369518 -0.06956798 -4.2537932 -2.5245764 -3.3161156 -2.4244885 -0.0107634505 2.1580384 1.0200471 0.23114055 -0.13431115 -1.6975191 -0.30856705 -4.215074 -0.568288 1.1948446 1.9608821 0.54831785 -0.3727685 1.4950527 1.1466538 2.718317 -1.6180525 -4.237157 -0.63921124 0.15286347 -1.3927835 1.6171901 0.80748487 0.97861755 -1.8827626 2.2598665 4.136619 -0.4307902 1.9852613 1.2852646 1.3411461 -0.89707303 1.7423162 -0.57392466 -1.4765582 0.613258 0.48054022 -0.6049428 0.7800828 0.71524423 -1.3857044 1.2889861 0.8125345 -0.734788 0.88566035 -0.30613858 0.2893514 1.5692811 -1.2257285 -1.250969 -2.1482303 0.14981326 -1.7158724 -0.45777807 -0.6713976 2.6257577 -1.5926325 -2.0687506 -0.16030844 0.96900535 0.9359413 -2.0855138 1.6415333 2.8325753 -0.76528513 2.731535 -0.14018735 1.0831225 -0.891599 -0.018230692 -2.9605181 0.966722 0.11939043 0.13144375 -1.392481 -0.8740779 0.98000014 0.59045476 -1.5755147 -1.471635 -0.5729137 -1.2061867 0.56095856 -1.1927575 0.07735179 0.39225018 -0.89472044 -2.1012406 -0.86315906 1.3176024 3.0358453 -0.26195037 1.0481014 -0.77290773 2.4241154 0.2955104 2.825669 -0.66000164 -2.7330575 -1.1229894 -0.1655741 -2.1182563 2.5554285 2.9193337 0.4217233 -0.8207005 2.3428593 0.39759502 -1.5298067 0.54677767 0.5551092 0.69580203 1.1300501 -0.9014707 3.7339303 -0.91128325 -0.34136438 -0.57311904 1.8149657 3.3253648 2.82398 -1.3065939 1.5421917 2.2597063 -0.52960074 0.8510028 0.033980668 2.0965657 -3.3742568 -1.584801 1.4168185 0.3725046 2.9394677 1.0067761 1.022105 0.6599906 -2.2687001 1.2200193 -0.13695014 -2.4839363 0.90259963 -3.5436373 1.8427011 0.58778846 -2.869559 2.606665 0.14011876 2.0003068 0.05519864 -1.5565618 1.0295564 -1.0824705 2.9443893 1.1866156 -0.44758114 -4.3114886 2.702585 0.92042446 -1.2237445 0.19280882 0.44342458 -1.1842524 -1.5754375 0.3366427 1.9532785 2.2213283 2.4663057 4.59313 -0.83433896 -0.5990622 -3.8404324 1.2480142 -0.52045995 1.116245 1.3723348 0.51302963 -3.0910592 0.3577063 0.8050145 1.5551362 -0.42702848 -0.37985665 1.4129683 0.4419312 0.8695231 1.9713305 -0.77056 -0.69358104 -0.60157824 -0.33034503 0.17620493 0.06451091 -2.0541637 -0.50243276 1.2626939 0.1642934 0.7888328 1.734973 -0.56671983 0.8368537 -2.985321 -0.9811337 -1.0217822 -0.7688911 -2.574417 2.3669338 -1.1922917 2.135509 -1.5449799 -0.30342537 2.517899 -1.1326857 2.1972787 -0.31248432 0.60304266 1.7960783 2.3193312 0.7499868 -0.7196457 -1.1397719 1.0119838 -2.0384867 -2.1279917 1.9244585 -2.9718225 1.7367704 2.1473558 1.2005886 0.13721572 2.122376 -0.11419651 0.0077632368 1.1161596 -4.4966917 2.2631936 -0.0025488436 1.251964 -0.5288257 1.3849671 -0.9675645 0.916081 1.1067553 1.6046579 0.54116714 4.0561814 0.21178122 -1.1411521 1.0504937 1.2707689 1.7254875 3.220688 -1.1345859 1.6734744 -0.25551054 -2.1863182 -1.2832422 -0.44015598 -0.8756665 -2.9769955 -0.7135859 3.2543952 -0.4790656 -0.87380385 0.6982371 1.7552927 0.07924422 4.439711 0.8706491 1.2451234 -2.4071074 -0.37756148 -2.49001 -1.1015782 -0.4389114 2.7361827 0.5038314	3-ammonio-L-alanine(1+) is an alpha-amino-acid cation that is the conjugate acid of 3-amino-L-alanine. It is a conjugate acid of a 3-amino-L-alanine and a 3-amino-L-alanine zwitterion. It is a tautomer of a 3-ammonio-L-alanine.
24463	1.3955904 1.6790693 -1.8347313 1.0771056 -0.4677362 -2.1228464 0.10068467 0.24849778 0.7575676 2.2911978 3.9456353 -3.315587 -2.275277 1.533808 0.46632364 -4.4117575 -1.586259 -1.5432172 -3.0517864 2.1838002 -3.8289888 1.411181 -1.2854164 0.69714415 -0.40039355 -0.6195746 0.030927539 -0.5426408 -2.6853871 -0.30789992 -2.1410205 -1.550571 -0.33046466 2.2114904 0.5709257 0.064115465 -0.9337313 2.911076 -0.63951325 2.4909277 -1.3407562 -2.0717802 -1.2208555 1.6607203 -0.3969568 1.3105912 4.269767 -4.6728063 -3.7713766 -0.41123885 2.4361742 1.2685635 4.05177 3.1897602 1.1871068 3.2902958 -1.6372389 0.8950516 -3.2127812 -1.3873111 4.630461 -0.7955502 -0.6394646 -0.77471066 -2.1531157 0.8177843 1.6937064 4.0934963 -0.92754495 0.4736261 1.4853586 -2.998239 -1.9567552 -1.6041913 0.017874777 -2.9804995 -0.776296 0.7755511 5.6131277 3.6079211 0.8917222 -3.2561436 -4.2439866 1.5851152 -1.4138045 -2.8729627 -0.6770488 4.0013204 2.4971097 2.4488525 -0.55935794 -1.0178064 -4.220559 0.5690845 -3.2320132 2.5755482 5.6538305 -1.5150017 -0.10821976 1.7908044 0.44484454 -0.9635047 -4.4074426 1.5348562 -0.55386347 -1.4518759 -0.11313723 0.4910796 2.0234485 -1.5002701 -5.491101 2.069882 4.044713 -0.7082263 3.4397984 1.5441272 -0.2752766 -2.7600644 -1.8526492 2.3146145 4.170698 -1.7472564 -4.1334505 -2.3235853 -0.3562407 0.4545612 2.6160536 -0.86147785 0.09325941 1.521286 0.363013 -0.08647379 0.33894476 0.15601295 0.38204437 -0.9155917 6.318742 -1.2924789 0.81377304 0.15082079 -2.275351 -0.31712395 -0.1438158 -0.8900389 3.6217358 1.9034166 -1.7442669 2.903264 1.422913 -0.4868998 2.3454776 -2.7507482 -0.40189052 -2.2962737 -0.38603836 1.5459716 2.8313699 -0.6427358 -1.2796298 3.0736713 0.5034422 0.038136065 -3.736117 2.656031 1.8931497 -3.5447705 2.5982206 0.070991784 -2.694552 -0.56121176 2.2570102 -0.01474604 2.462252 0.21970573 0.31867704 0.6605196 3.4005086 4.1656785 1.5573566 -1.4119309 -0.19754073 3.6262596 -0.7923638 -2.3934665 -0.24777555 0.939931 -1.0434355 2.0727794 4.738242 0.27811444 2.8516593 4.17512 1.2382922 3.023948 -3.4412043 -0.76954055 4.0446873 0.08091826 -0.21337956 0.49575692 -2.044496 -5.117177 3.7013023 4.9281154 0.95001525 1.2844789 0.98393786 1.8359331 2.898586 5.552041 -3.3138795 1.6642418 -0.88810754 0.8670796 1.5420547 -0.9150166 -0.31543374 -0.30433875 -1.3502147 -0.25035775 -1.4606643 -5.0219 -0.9822068 2.860504 -0.6740743 -5.171699 1.0134745 -0.87708056 2.9394195 -0.41110933 2.7286696 4.77624 0.8144182 4.1590805 1.0548326 0.99510646 1.0217545 0.5365032 -0.4061318 -0.03415048 2.5273056 -3.6500535 -3.5370843 1.2725849 -0.46532965 -0.6557195 3.6539779 0.24151528 -2.5485492 -1.7438188 0.18645442 2.018965 2.0881839 3.1025028 -2.005279 0.45634264 0.17447728 -3.0465746 3.0297408 0.60075784 2.257352 -0.39267975 2.887037 1.2964491 0.49130097 -2.1841033 -0.19307244 1.2753619 1.5545669 2.7319095 2.696612 0.45812932 2.541879 4.527654 5.534883 -1.8395959 3.7295697 -0.6992465 -0.08466211 -0.84726745 -2.0107284 -3.9404664 -5.0731835 2.8007617 6.374076 -5.866253 1.5006455 -0.6703108 0.9439883 0.6631867 6.2370152 -4.802342 5.4287252 -2.8851302 -0.6883857 -4.2990766 -3.3560116 1.9870005 5.8833647 -0.9555296	Copper(II) sulfate pentahydrate is the pentahydrate of copper(2+) sulfate. A bright blue crystalline solid. It is a hydrate and a metal sulfate. It contains a copper(II) sulfate.
71668258	3.5306082 8.307205 -0.17773956 -4.0713835 0.33568844 -7.9872985 -3.970656 3.997497 -2.5284023 4.8749456 3.4182594 -7.500702 -1.9297361 3.4757407 0.261912 -1.642513 3.287457 1.2470334 -13.871639 4.5204163 -5.425323 -8.376592 -3.8880029 -9.243058 -6.1057634 7.681937 3.1135495 10.05493 -2.9219859 -6.3387966 0.65265846 -3.7162013 -0.15778312 7.8221197 11.543178 4.00633 -3.36075 9.843515 -3.0968206 3.163901 -4.420298 -3.4383109 2.0986316 0.46479023 -9.112512 -0.12798485 -1.6128311 3.3035424 -0.48709345 7.9636517 5.9548526 1.1584436 6.5920157 3.6344843 5.077289 -3.2247574 0.18254405 1.7493348 -0.03919281 -3.5572038 1.99786 -9.607114 1.8820165 11.164946 1.5189328 -1.975129 1.4516686 1.3154645 2.5170658 -6.448378 1.4002471 2.3864703 -6.709914 3.5224984 0.38073123 -0.94907707 -5.6179967 7.9754515 1.4787456 1.458625 -6.590428 -3.7153945 1.3450478 6.813224 2.5865877 -3.6688414 3.0827827 0.28133842 10.122019 -5.907385 2.417903 3.531919 4.679576 -1.1425664 -0.6157143 0.74105406 0.6384359 -0.74357206 1.465605 0.82350796 5.1803117 0.7990891 -7.5933056 -2.810858 -0.2147573 5.572469 -2.531891 1.9625187 1.6992443 8.073062 -6.0297546 1.7988158 -4.8988547 -2.6147294 4.0697246 -3.7398913 -2.7230167 5.3459344 6.562855 7.9678392 8.717632 3.241924 -6.350335 -0.43048248 4.910344 -14.25421 9.273258 9.532803 -5.5331874 6.124796 7.66422 -2.0437107 -6.95197 4.968353 10.5280485 -2.0964603 4.362319 2.29518 12.339076 3.7127893 -3.5467653 0.8547584 1.479481 6.306978 10.578495 -10.607011 -5.7225986 10.024219 -7.873401 2.0134447 2.491652 -0.014601827 -9.304059 2.5536158 -2.9049678 1.8726292 8.237833 10.118112 13.493023 -3.4393952 -12.815558 2.5990696 -4.2062263 -5.622269 4.0133905 -0.4935711 11.020895 7.9585714 -5.993697 3.791065 1.6035023 9.319829 0.96183825 0.29676622 -2.8640833 0.685681 11.524124 7.3246284 -6.47933 -6.5483294 -0.69088095 0.971331 -8.892433 1.2332253 6.477439 2.6596236 -1.5659976 -4.209396 5.148647 6.271874 4.4718356 10.420127 -0.54050493 -1.3732941 0.61093247 5.3017516 3.676434 4.7127967 4.8836675 2.1330035 -1.751434 -0.046214923 2.809774 4.819791 3.529827 -4.200582 0.4466375 -2.798954 1.8297865 1.2145537 0.68635297 0.3742114 2.1015248 -8.465071 1.2389811 0.79296464 -3.2935328 -4.0122185 4.933472 -5.0511255 -1.7182118 2.1659715 -3.2009537 6.358465 -12.58177 -1.2397876 -8.030786 2.0932796 -3.6173701 5.525016 2.2067535 0.0784291 -1.0255287 -2.0715184 0.5621559 -0.70342344 9.929441 -0.15111329 -6.6808624 -4.9651513 -2.7577178 -3.1048665 0.1721265 -1.4249606 5.001536 1.9116789 -0.6502252 -2.508051 -4.1405263 2.4243102 7.3867784 1.0886363 -3.4910827 4.809739 3.6411145 -0.7460426 7.3878784 -7.091376 -8.366757 -2.3807576 0.17818992 -5.047309 -2.0100336 -2.7836661 2.7019627 0.70925283 5.000131 -5.0583725 7.4597025 -2.272066 -3.9529617 -0.94325364 0.80945134 -0.26709208 4.551572 9.849248 -1.9373199 -3.981422 4.457375 -2.5913646 -4.53522 -0.17987123 0.22178958 0.0049659014 6.9316597 -0.95098686 -3.0670733 -2.3592308 8.187312 4.4673448 4.537577 -1.2387569 10.288271 -1.6946925 1.0871036 -9.436766 3.5120225 -1.6074041 4.4878526 5.1512847	Thromboxane B1 is a thromboxane B that is thromboxane B2 in which the double bond at position 5-6 has been reduced to a single bond. It is a thromboxanes B and a monocarboxylic acid.
54696066	1.3569458 3.0574465 -0.11324267 -1.9392626 -2.5959833 -5.721054 -1.9753865 1.1849362 -2.8411894 2.952078 3.929821 -2.8948636 2.8921778 -0.17329022 1.3105626 -1.9536973 3.252935 0.26267585 -5.82631 3.1602669 -0.7245312 -3.6697714 -0.5814394 -5.4718347 -2.8749688 0.2729372 3.250297 5.3554583 -2.3019905 -4.2683873 -2.2135608 -0.22286274 0.56879777 3.469329 4.3118925 3.9638739 0.9402554 1.7809982 2.042951 3.6423159 -1.2090219 1.0872468 0.29992998 -0.5130628 -2.117159 2.3284166 -0.21167794 -0.3007152 -1.6615422 -0.28045216 3.2838755 1.615454 -0.18175142 2.4159055 1.0190481 0.9173248 -1.4154822 1.597153 1.1635157 -1.8480477 1.7025951 -1.7903582 -0.06682771 2.8774414 -2.821489 1.9753675 2.0086098 1.3078057 2.4844027 -1.9232984 4.5214376 2.324307 -4.4620924 -0.95512915 -2.222216 -1.8353077 -4.753343 2.000027 1.6187084 3.3055527 -2.0522287 -2.0836256 -0.84387493 3.6678913 1.2385976 -2.3102767 -4.6460476 0.33687052 1.5819672 0.031832382 0.38201112 -0.2544041 2.0396733 2.7945683 -0.8842379 0.040223964 0.17883077 -2.6738672 -3.151148 -0.24861206 2.3702362 -1.6278857 -3.1250806 -2.1953256 -0.72700536 0.88077104 -2.5296001 0.42933464 0.61251426 1.6297616 0.33948362 -0.32423747 -4.0009365 -3.097309 0.46954274 -1.6112014 -1.1357307 4.381308 1.4940484 4.0718384 2.3155942 -1.2024112 2.060505 -1.1308686 1.3252621 -2.9874258 3.962666 3.6986773 -2.7293248 1.4821521 0.7352122 -0.14528397 -4.558536 2.0584447 3.8754358 0.1363057 -0.5331317 -1.1020651 7.2029257 2.334546 -0.16472755 0.473647 0.24765666 2.4756112 4.3539305 -7.440349 -3.4587748 2.4639597 -0.7256051 0.030248351 -1.1318173 -1.206382 -3.0895514 1.441581 2.7698598 -0.13581732 2.373348 2.4713287 4.5896077 -1.3041933 -5.041363 2.324263 1.2745206 -1.5011848 0.9232416 -1.7536378 5.1321216 4.6388865 -2.4232423 -0.12579688 -0.2810173 3.7848442 1.2155306 1.5218142 -1.0489732 0.7838736 5.2755275 2.6613297 -1.4188211 -1.4264364 2.6981075 -2.8356242 -5.6141477 -0.26989758 1.5246003 1.0862436 -4.4559193 -0.27180967 -0.23250598 0.17176926 3.770585 3.2587397 3.0006974 -1.381211 0.65068066 2.7908936 5.6080165 -0.5517106 2.1947563 0.025760964 -1.3998559 1.0506356 0.2303315 2.1324763 -1.686885 -1.611948 3.043124 -2.07328 3.1030622 -0.0089253485 0.35117292 2.2713072 2.0979764 -1.6332386 5.0241013 -1.3598689 -1.428579 -3.222589 3.52735 -0.02628681 -0.20223103 3.927117 -3.9322028 2.607481 -3.7567756 1.8753492 -2.2202516 3.1398425 -0.20913777 2.00941 0.9765075 2.6670852 -1.286458 -0.93679214 -0.21184751 -1.4033391 0.24790561 -2.0535967 -4.2973213 -3.065489 -1.1741027 0.33644944 -1.4601493 -0.4613486 -0.014992753 -0.7130579 -1.6032091 0.083171844 -2.6802812 0.67600894 3.5447657 1.3702934 -1.1970176 1.1676595 -0.4054287 -1.5274373 3.4062786 -0.90445864 -0.48366892 -1.9472911 0.10636555 -4.011284 -1.4047388 -1.7038269 -1.9364207 1.5452809 5.1234226 0.06334374 1.5291927 -2.140431 -1.7534549 0.59815186 2.069748 2.9874756 -0.46554425 2.314704 -1.7568011 0.5571438 -0.9470613 -0.57998735 -3.9232545 3.7629015 0.977929 -0.65282154 -0.056418642 0.046023667 0.7898794 0.18016629 1.5549043 1.9511352 3.8827991 -1.4757613 0.5699563 -0.6233289 -1.2100834 -1.537581 -0.2037467 0.4760176 4.5210752 2.2754717	(2Z,4E)-2-hydroxymuconic acid is a hexadienedioic acid compound having a 2-hydroxy substituent and with configuration (2Z,4E). It is a hexadienedioic acid and a 2-hydroxydicarboxylic acid. It derives from a muconic acid. It is a conjugate acid of a (2Z,4E)-2-hydroxymuconate(2-).
6426943	-0.55457544 3.29531 -1.1694462 -4.933032 1.1053559 -6.9903393 -0.20451994 4.19957 -2.867023 0.8698461 1.4802351 -6.669568 -0.7928915 -2.7804537 -2.9279203 -2.4011536 -1.0215498 -0.22732198 -7.369426 3.231603 -5.0154204 -5.1165595 -2.1796489 -6.3194003 -1.6018542 2.542261 1.7147018 2.465084 -3.227376 -5.4736757 0.18622273 -2.471523 1.4471942 5.2350883 2.491966 4.0193415 -2.6902008 5.5107727 0.49351788 7.114168 -2.5419464 -0.41862217 -1.6529888 -0.12907535 -8.10994 0.66007155 -1.3522031 3.0177023 -2.1804328 4.9742866 3.0241766 2.3734958 0.6032257 3.5412927 3.1737084 -1.0795598 2.9838505 0.49610066 0.4049152 -3.373412 -0.9355831 -4.066328 6.222028 5.203872 -4.0072913 3.4109278 3.3123503 2.3963993 0.025991911 1.4299614 1.6755304 3.645154 -5.316332 1.0934627 -3.1908848 -0.7412882 -2.8106093 1.0497866 1.0337167 4.8205667 -6.8091326 -3.840792 -1.6912887 5.2422147 3.9628916 -3.4766717 -0.123689376 4.187797 5.1239862 -0.1735265 -0.9641583 1.5515035 -0.8745631 3.4918818 -1.2142329 0.71637285 0.41991854 -1.9192883 -1.7377756 2.483809 2.7952347 2.4854612 -3.128406 -3.416968 -1.5467843 -1.7178434 -1.5533255 0.930747 -0.29412967 4.0509286 -4.1374097 -1.564441 -5.099297 0.43320087 0.9823097 -2.3681295 2.1092885 3.8088655 2.4144802 4.9996095 2.5839257 0.6639478 -5.777943 -1.2016255 1.4090066 -4.807715 6.8858886 7.6622057 -1.519583 1.3931018 7.627601 -0.1146335 -3.4906104 4.7608776 5.3300405 -1.5470828 -1.4680521 0.3666376 11.034982 -0.5290828 -1.671762 -0.8770393 1.3586195 4.8353367 8.002209 -8.503116 -3.692533 6.1905036 -5.3069973 1.2627573 2.958794 -0.4671709 -3.7758796 2.0179212 -1.5315788 2.535945 7.638621 4.5458307 6.2599773 -1.4856541 -7.1959457 0.350908 -3.071307 -4.6504397 1.692096 -5.131909 9.199673 3.5274246 -2.8241165 1.1657772 -0.3442452 3.96922 2.5343788 0.3208925 -0.4134786 -1.7114387 10.71684 5.951348 -7.990951 -9.423 4.0481477 -2.576246 -5.0023494 1.0475132 5.970707 4.0240235 -2.1607528 -0.4642521 4.1751666 4.294891 6.7924623 6.3045025 1.679375 -3.3676016 -2.7561133 2.1929154 1.982463 3.406055 2.301944 -2.0875082 -6.083375 -2.6078334 1.8991928 3.438835 -0.012452152 -2.4501278 3.2111294 1.8241512 3.3166413 2.9701471 0.7210035 1.1587336 1.0346818 -2.2486465 2.6714787 1.1722693 -5.807324 -1.4945415 4.3851414 -0.21020323 -1.1595552 3.6844637 -3.637089 4.3186035 -9.3406515 0.11794248 -4.148088 2.2500536 -5.285678 4.1252217 0.117913574 2.7535152 -5.94567 -2.271952 1.268476 2.3982499 5.2468653 0.023465306 -1.6548554 -0.12211164 1.6005439 0.24824479 -0.11840816 0.291892 2.4973867 -3.3106966 -0.3952315 -1.2071446 -3.4870799 1.6000196 6.3380346 1.9094181 -2.0322702 3.0628517 -2.0403929 -0.10117726 6.0137815 -5.3376193 0.88950026 -0.61532986 1.0774858 -5.534001 -0.3256679 -1.1348392 2.6511052 0.3818199 4.1539936 0.7700703 4.8140154 -3.0010912 -3.209835 1.0684475 3.3682067 3.2376463 4.7576847 1.1275796 -2.292141 -1.7191279 -1.5300701 -1.6618621 -4.5576053 -1.2929691 0.7947128 0.13101263 5.6920757 -1.5277873 1.4931135 1.164378 3.0123014 -1.0777017 8.346756 -2.2538083 4.511339 -2.7685788 -0.9345605 -6.5016375 1.5935093 0.13211536 4.156356 3.5852146	Lys-Asp is a dipeptide formed from L-lysine and L-aspartic acid residues. It has a role as a metabolite. It derives from a L-lysine and a L-aspartic acid.
132282502	6.9940853 22.869123 5.304861 -7.8445725 6.6863813 -30.15322 -4.013878 15.392485 8.380728 15.316789 16.50228 -14.741546 -2.9471693 12.159326 7.6959515 -7.2270145 10.965559 -1.3645437 -42.970337 18.338722 -21.633575 -23.643137 -22.06796 -19.994547 -20.96045 8.785299 5.103069 23.562843 -7.754285 -16.148787 0.8525966 -0.49260736 4.013283 19.223799 28.087727 9.143676 2.3448477 23.978804 -0.86033195 2.6720557 -15.853627 0.49244687 -4.915843 -7.74411 -20.324213 -0.30501497 6.9999747 1.2779641 -2.1845043 16.37797 23.165419 -2.0705314 15.692018 10.347625 22.513994 -5.7514114 0.69801664 3.1712425 -8.475205 -13.868326 4.7587304 -14.483176 11.141619 21.928934 -5.7244544 -1.8240639 6.63776 3.359521 6.817186 -1.06821 1.2349923 9.097821 -25.745375 12.273948 -0.6011138 1.4897085 -24.405052 15.394773 6.575013 8.827413 -14.249764 -11.430523 -0.81978613 11.729996 4.1199236 -4.6545877 13.697777 6.0769343 21.59448 -13.779636 -4.5776834 -0.94758916 9.539488 3.6717906 -7.6427007 -2.716184 16.321753 -3.4704611 7.173178 2.6795094 14.308245 8.832919 -15.981493 -2.888053 2.0173197 1.3391695 0.5639082 -1.3710871 7.793908 25.73708 -21.596954 -2.4660997 -12.199264 -3.9311843 19.24073 -6.59636 -5.777362 5.1936727 17.647686 17.247519 22.100641 -0.019132167 -28.143435 -1.845776 14.641647 -32.60749 35.04386 18.871786 -9.935417 24.622677 14.389912 -0.5280281 -23.969084 25.200836 34.587463 1.1853776 10.948073 0.27838022 32.862236 22.302097 -4.6112385 -4.7986264 5.031334 18.289824 34.25326 -27.52101 -11.511514 34.317703 -29.934196 4.423493 18.916927 2.0355773 -26.9204 5.178813 -9.353101 8.283424 25.43129 25.51315 32.39378 -15.222604 -22.343853 2.1097016 -25.568542 -10.675575 11.162554 -11.047707 38.678493 17.632584 -19.991856 -1.393391 10.113626 17.321878 13.32488 -6.7099605 -0.11559704 -6.557678 30.987974 13.496873 -5.207718 -5.503919 -0.9311036 -2.1432598 -11.640623 -1.4357266 17.312576 1.6865175 -2.1313252 -7.516047 3.6619112 -0.5725419 18.339714 16.122414 4.6403456 -4.581364 -3.2580788 11.361728 4.5544157 -2.5456517 0.010443956 0.24851082 -8.307255 -9.728422 15.440506 20.484037 5.130277 1.1155642 1.4166312 -4.816831 11.13623 14.52529 4.4251375 3.8628423 -1.2998284 -0.7161637 0.4075544 14.751652 -5.898604 7.3512063 13.810174 -3.8327322 -4.6644044 -7.1306977 -9.730113 11.712412 -21.070122 -11.760928 -10.778084 2.3507245 2.7248728 0.014215834 0.701267 13.47703 -6.261839 -5.5825696 -2.5692613 1.9026982 23.470312 -4.378606 -9.083504 -8.744677 4.099789 -1.1377193 -1.7074358 -5.643537 14.893855 0.01733078 1.6807976 -10.674157 -4.8075433 -0.46206087 17.031374 8.769212 3.7332015 3.3482466 -0.2810981 9.619114 7.327822 -26.979694 -8.539357 -2.4979908 -6.457076 -11.548982 -5.6821394 -3.661505 7.666355 -5.315652 12.332974 2.2489738 12.9051075 -7.4861116 -1.6757225 5.1241317 13.341338 -3.1192017 25.823458 12.498019 -4.384125 -16.059845 2.6025062 2.7988777 0.21332148 -7.23179 -7.809618 0.7900932 15.0449095 -12.535497 -2.338661 -8.715504 14.429189 -2.5333462 14.5681715 -6.869681 21.528826 -6.3369126 4.1289663 -22.540915 -1.6793414 7.199636 8.75996 9.59356	Oscr#3-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#3. It derives from an oscr#3. It is a conjugate acid of an oscr#3-CoA(4-).
72715764	-1.4022393 12.804618 -4.121079 0.21596804 -4.2360606 -24.13118 -3.1982656 -0.075006545 13.0186 15.116824 5.4580097 -8.9368725 -14.347245 26.392416 10.469213 -1.5175313 17.231323 -8.553494 -44.84292 17.510077 -11.709933 -31.585848 -18.80537 -1.3290224 -14.414229 7.7861133 -2.0554807 20.195026 4.2870874 -17.108803 6.3893614 -7.163588 -1.4784809 17.542986 34.173176 -0.3486385 -8.417139 21.16397 -8.38837 -5.7588525 -17.722116 8.224727 5.85909 -7.4771385 -4.650113 -6.4022617 0.94260263 3.7489245 2.085891 31.587904 14.2344265 -12.709308 21.074306 -1.6825581 20.800356 6.277914 -10.802926 11.859463 -10.435918 0.26550472 8.315003 -9.320152 -3.6715071 20.837002 -8.0269985 -4.8512306 8.215198 13.437008 2.5271955 -15.75485 -4.287425 4.561227 -21.566996 6.0669346 6.1138396 -10.543542 -24.422781 22.54463 4.889614 12.261061 -15.937634 -6.6569333 -0.020561635 10.965547 6.5452714 -8.118874 14.254391 -6.6617236 17.740566 -12.991433 -1.7562395 5.203489 0.98956203 -0.37392238 -8.197136 1.8808866 6.3972793 7.508847 5.262434 -11.172889 12.70995 -13.0582075 -21.225353 1.5539147 18.94639 11.280548 -2.453892 -10.352975 -4.4793267 11.839188 -17.486948 4.9607897 0.6833543 -6.3409204 26.258701 -13.05588 0.3568524 6.481341 16.371616 12.547348 14.868773 7.1435227 -15.311463 -4.863583 15.973585 -39.939487 30.864342 10.324518 -20.238403 17.941246 7.6292753 2.3877978 -26.365194 22.680046 35.665497 10.262337 14.795407 1.0495238 21.508696 27.58511 -11.363466 -2.8534634 -2.0745325 5.135933 25.294342 -6.370013 -11.893567 23.829872 -23.435097 1.193776 9.999219 2.5599868 -26.394838 5.254449 -3.4591668 1.9050181 28.313248 11.755257 26.07336 -14.124884 -27.107311 6.268015 -14.654831 -2.4009573 6.4405165 -2.711719 39.054382 18.78183 -23.428535 -3.4266448 14.080161 25.108408 7.9204607 1.3749145 -7.1853313 -3.8895018 13.84866 18.450552 -3.871078 1.4441222 -15.216617 6.6509624 -19.22162 -3.0081563 3.1291194 -12.2947445 -5.652601 -2.9796333 6.4850698 -0.09169106 9.057887 12.189859 3.1750696 9.553421 6.0044355 6.333037 6.9270387 0.8877732 4.344473 9.765343 2.5890226 -6.3915834 9.861246 22.922487 10.694432 2.7253826 -2.351091 -1.7410761 -0.14381331 10.025287 3.5364423 -1.9975538 -6.2382197 -14.63929 -5.7725606 11.122047 3.5417397 1.710388 0.16191089 -10.124393 -2.420375 -9.204204 -1.8567808 12.419895 -9.757998 -17.013367 -16.8379 0.7343778 5.988713 3.483563 6.726684 4.393073 9.57411 -1.2357631 -4.843185 0.88943744 16.953964 -4.524854 -20.376593 -17.208803 -8.743287 -4.3089404 -6.4335604 -0.53991276 6.5250006 0.6364362 2.829299 -4.731845 -3.925517 -12.366584 10.958609 7.183768 -9.826719 16.039772 11.659919 11.982252 8.438547 -20.75918 -8.247487 5.8671474 -14.52888 -3.6393003 -8.523807 -6.875242 -4.5077553 -3.849566 10.14877 -0.670927 15.912891 1.1011256 1.6727269 -8.378873 -1.4173838 2.2453008 19.959908 10.216306 0.04894112 -4.2565002 8.5678835 1.3923157 -12.167009 -9.863055 0.18865648 10.581762 12.096886 -16.809408 -14.1095705 -7.3473315 24.850506 10.472996 -1.205571 -13.1738825 33.180748 -4.555837 -0.5307512 -26.423105 1.8938403 -7.651998 7.044667 11.88474	Demethylmacrocin(1+) is an organic cation that is the conjugate acid of demethylmacrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a demethylmacrocin.
71581227	1.7092471 7.38442 2.591063 -13.065374 0.7235826 -11.418299 -3.8607454 8.119754 -8.239214 4.128158 8.361122 -16.426031 -0.7682177 -3.209103 -3.4749997 -5.1402864 -4.52471 3.815443 -15.63285 1.1286095 -12.639422 -8.312174 -1.7612131 -19.55885 -4.8989506 11.010894 3.2141721 11.930951 -8.342792 -9.578962 3.3355038 -8.524531 -3.2346628 10.064667 11.202628 10.099825 -8.225477 18.287874 -6.4583826 11.867811 -4.121446 -13.01661 -2.0533545 -3.6651423 -15.491343 -0.73400646 -3.480201 6.7645016 -1.2959272 13.1684475 10.855865 5.7473116 7.888053 8.007985 8.290046 -8.870299 5.8558373 0.7908789 -0.09926237 -5.578138 -3.587938 -17.76362 7.327103 18.844234 6.0750318 1.6948191 2.5641928 -0.92077607 1.0490294 -2.1137714 -0.8023592 1.2865931 -8.75944 7.43911 -5.5079994 0.44242465 -3.3358886 7.679568 2.5694978 4.503015 -12.316971 -3.0536566 0.38652855 10.540632 5.292465 -4.5734296 7.6651554 6.0572124 20.394663 -6.2610497 2.2886806 5.5858297 5.4158187 -1.3895597 2.6340814 2.7581944 0.047320716 1.9444686 3.610935 11.698736 8.747302 7.169631 -8.218421 -3.868144 -9.035744 3.8597524 -2.2473779 7.1940274 3.5327878 12.502 -8.671793 3.0386477 -12.376175 -2.167624 3.5910652 -4.0473385 -3.0265498 7.7293715 9.148926 15.31233 15.389735 8.125573 -12.819075 0.31365475 4.5703006 -19.315125 11.87753 18.852037 -0.4082761 6.8904467 18.586771 -6.6268096 -8.439408 7.630749 10.988813 -5.4109526 3.513179 3.2889779 22.684052 -2.9141912 -11.381117 -0.010347344 1.5233592 9.386497 17.511946 -23.631668 -6.568816 14.271515 -11.861721 1.8130101 3.949531 -1.0758064 -12.47911 6.85776 -5.251192 3.4082088 9.331271 14.981806 20.30976 -1.4564314 -13.657767 2.4661312 -8.272207 -12.588009 9.838538 2.046029 12.395587 10.032993 -6.2206173 9.974641 3.266181 16.167614 -1.4397123 -0.16463251 -5.5237565 -2.6794732 21.913246 13.242804 -21.060484 -24.38519 2.0307937 0.895152 -8.5019245 4.7356973 11.337324 6.477851 -2.021267 1.5604167 9.967461 15.452003 5.247213 18.74129 -4.6007347 -3.2073839 0.16292384 2.2817774 1.7883545 10.362172 6.5742755 1.0266757 -7.8618245 -0.3374378 5.9384894 6.264858 3.9007144 -10.856481 0.9569334 1.1626905 2.4059346 1.5875928 -1.4254539 -2.9490635 4.8711805 -10.473101 -1.8545427 1.9728715 -11.376098 -0.84621876 12.463934 -6.274538 -5.1096334 7.370982 -5.77154 7.274666 -25.944017 2.185114 -8.018985 2.8178408 -11.88767 13.766888 0.18622863 3.5799222 -9.476489 -5.820497 4.4628305 -2.3347912 14.358589 1.2975839 -7.2657137 0.75776887 -1.8097204 -3.333062 5.993215 -4.161005 9.535886 5.545497 0.9324205 -4.8687634 -7.1532416 10.0988 10.044809 0.6498105 -1.225663 6.874606 0.83201236 -5.5480623 8.843782 -9.973721 -8.439028 -2.0316565 3.3888237 -8.362208 -1.4271858 -4.977877 7.7782187 1.8030584 2.9941185 -6.6853647 12.829373 -6.5093803 -4.6782064 -7.03276 -2.216444 2.5797656 6.712267 15.093597 -5.2210374 -5.4641047 9.085264 -5.196857 -8.623804 -0.30515832 -3.6482356 -0.22718981 16.600533 4.6452937 -0.62714154 0.89347315 11.140939 8.006602 12.9926605 3.3738508 11.96658 -5.840631 1.7788224 -15.002876 4.7286 -0.2131464 7.1841507 7.8913016	N-(2-hydroxyhexadecanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
70679023	-6.649106 13.7857 7.624655 -1.5806618 1.0954947 -40.20491 5.054817 -1.4705799 24.330164 9.222525 -0.8589283 -9.833601 -19.931372 13.2725315 10.751311 -5.454175 11.331158 -18.444376 -48.43097 22.878668 -12.055351 -31.311316 -22.805265 -9.795499 -17.855846 4.4683 5.3040543 12.715075 3.4308734 -12.52973 5.358585 -4.0894885 5.8428392 17.98917 34.52709 0.13642508 -10.844267 20.887972 4.76064 0.34346038 -22.047173 8.596901 -4.124968 1.8846905 -6.1411996 -0.5081043 -2.1964333 14.639994 -1.9229004 43.151962 14.699845 -6.6017118 21.036463 3.0470548 31.736473 0.47531396 -8.286308 20.642939 -7.8434877 -4.4339466 9.234781 -14.677835 2.4708667 11.184444 -13.066188 0.23345724 9.6008005 8.646891 -1.4394274 -15.45092 1.3780363 9.251206 -22.341736 8.802108 -0.26299247 -14.036674 -35.570225 22.491045 -1.0527208 5.2429094 -20.427996 -14.481801 -11.382968 6.4159245 11.852047 -5.2221746 18.15851 4.934658 16.458572 -6.744341 -3.1108599 -0.04908542 -1.01914 7.7525 -4.3279386 -9.726675 17.40267 6.1352587 0.78219455 -7.8716755 20.217218 -2.369252 -27.99586 -1.0726666 18.922909 8.46708 -3.3552914 2.3862007 3.0976725 10.713763 -15.728004 12.889458 7.604897 -3.933552 29.624722 -19.891142 -8.217059 11.357222 20.78596 16.525948 18.689613 7.255621 -22.578138 -7.59912 14.076595 -39.85391 33.93995 16.327251 -25.661173 16.64059 -0.027645659 8.989419 -26.42755 34.818954 42.938427 9.047666 9.941489 -7.455599 32.409294 28.360626 -16.94545 -0.7976594 7.2326107 9.163486 44.42794 -15.637904 -15.755956 33.304653 -26.300104 4.107705 17.287046 8.739908 -19.759094 8.736036 0.26086712 10.690555 37.687122 20.246696 40.468845 -9.345961 -37.8742 2.20323 -18.123276 -1.0421818 11.974853 -5.352359 56.5149 16.301888 -23.387909 -0.3963164 16.54483 23.488659 16.548552 -3.9298089 -6.8953266 0.6050018 26.560932 26.544355 -6.646749 -4.660989 -22.008734 4.61978 -20.056295 0.68043846 1.7543049 -7.872582 5.303395 -15.996405 7.510135 -1.6644859 13.563231 10.883198 5.468863 13.766562 2.1494744 14.323459 3.871397 1.9724778 4.665319 5.033553 1.841605 -3.2829463 11.2149105 28.007782 10.4962015 -1.7858924 -4.451982 1.6903435 -0.84597063 16.139894 4.0593996 -5.6659846 -15.262363 -8.152086 -10.633333 17.326294 -4.2684684 0.45817715 9.437685 -11.936216 -4.549184 -1.3191707 -1.6412673 19.549625 -8.657173 -19.427933 -19.665215 6.9569564 8.992061 10.520373 -0.18269864 5.250991 5.1626096 2.850993 -4.9314256 3.0223067 21.339266 -2.0660207 -28.674776 -12.850875 -6.4012074 -2.0142899 -1.1562746 -5.503202 16.971687 5.133746 3.8378568 -14.360368 -5.635022 -4.916364 7.4638505 6.843337 -13.285785 12.220233 12.916809 16.838432 0.49751687 -29.577702 -12.660638 8.252195 -14.698463 -12.9969015 4.709912 -3.0023603 4.0312243 -7.93813 14.119364 11.951345 21.310509 -4.6029415 2.398757 0.27201572 2.8590493 2.3234107 30.829811 27.804115 -3.8271492 -13.643512 14.997556 13.679927 -0.14959311 -5.5427084 5.337641 1.446439 20.011003 -18.410559 -12.104472 -8.047878 25.117262 7.0186577 10.653305 -12.755215 35.316216 -3.8528032 8.4998865 -31.16002 -5.405192 -7.8044076 16.955606 7.7384667	Beta-D-Galp-(1->4)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino pentasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-alpha-D-galactosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactose residue proximal to the reducing-end N-acetylglucosamine residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
71464480	0.04896307 12.329202 -3.0652232 -6.603283 4.441993 -9.78152 -18.835693 4.6356835 -12.422605 9.2965 14.319274 -7.977218 0.5489021 10.708456 0.69718003 -1.3107742 12.556977 0.06209317 -14.870384 10.676725 -18.479176 -1.1322584 -0.18126178 -17.317816 -3.4164624 -0.77414155 1.418587 15.026335 -1.6907371 -7.970562 -5.8674045 1.9888842 5.643845 10.8730955 -1.1766647 7.541196 13.823315 6.9160614 -2.674634 0.09455048 -9.933209 -0.27601552 8.857627 -6.754113 -10.6291485 -8.537766 15.21021 -8.826733 -2.9444952 2.4776065 15.543512 6.0759497 10.853426 2.6742237 -5.8104386 3.0377846 -0.7008851 -9.516603 -9.740785 -1.9288919 6.1020794 -0.75549906 -0.18747398 6.399317 -0.67828876 6.6703706 0.48893297 -1.8714476 1.540597 7.454653 -5.5792727 8.19953 -3.6313422 3.4381833 -4.0601196 -5.9346147 -3.4631777 11.856976 17.616377 9.1184845 8.150248 -6.356689 0.22891682 4.1190257 2.1531882 -10.71544 5.4100614 -3.9583223 23.072348 -1.5333111 -6.3936396 -18.551636 -0.001671996 3.6795516 0.77274257 4.6956887 3.0098994 -4.0025024 -13.056389 6.0368266 -0.5262326 -5.3396225 -6.2785797 -4.8510866 1.6598396 9.047817 -2.7922003 -4.125167 1.528247 11.788913 -10.940584 -5.870111 -4.18528 -4.052125 6.803107 -10.521971 -2.3861656 3.7516685 2.4693959 11.057103 7.440242 -6.4419193 -12.460595 -3.2525177 13.889213 -16.820097 16.13139 15.387745 3.611858 9.180795 13.841964 -4.4024754 -22.459352 10.768636 14.102869 9.462501 -3.4862869 -10.458362 3.8384542 7.291065 -5.442824 4.2654305 6.1817627 13.864768 18.943737 -22.673178 -9.032153 10.596849 -14.699956 7.2962985 12.227999 -15.123944 -15.368875 9.898175 -3.390246 -5.1577024 8.308586 6.992504 4.7347145 -12.67625 -1.7016145 -3.3087478 -12.055288 -4.1038933 0.9536245 -6.4968305 24.703148 4.1590614 -8.684604 -7.17458 -5.636058 -2.2884 16.752243 -1.1157143 12.208036 -13.704708 14.045263 2.6148112 -15.388593 1.0497646 20.19223 3.6299953 -9.95983 -3.8572469 15.134143 4.385112 -17.515682 6.4604516 1.0941702 6.758788 24.117 3.070788 0.5526971 -13.299097 -8.96355 -6.2638526 10.010974 -0.887656 -2.069662 6.3066916 4.462944 -13.823458 5.180737 7.9145374 0.72424036 5.6784277 -2.0105572 -5.1731186 12.305969 9.544155 -6.5762715 14.559669 4.7975726 3.9743485 16.28279 5.0756183 -10.739071 3.6643367 -6.691328 -4.4636555 13.466813 -15.333766 -15.523489 -11.454574 -16.544762 -1.100831 9.138052 -2.2483416 4.906267 -0.67401683 4.833809 23.555496 6.3819757 -6.9797263 -1.2050145 6.2355633 -4.8473063 6.4014535 2.9784489 -3.845941 1.6704851 -8.2462 -8.194031 8.721061 -5.088368 -6.5111113 12.762597 4.8079185 -17.279413 4.878263 8.1966505 17.04725 17.404964 -3.148019 -14.448665 2.8272848 10.41674 -14.256701 2.2524111 -13.789396 -5.5530725 -1.1340953 -12.896218 2.9256504 -13.093431 -8.734681 -0.94586974 -0.13646914 7.9590693 6.7892947 5.5388794 -3.879138 6.591307 17.587843 29.84913 -12.133246 1.4691194 7.531986 -3.6342268 -5.7017384 -21.891432 -13.363353 -17.219204 13.583498 9.188416 -4.9945555 1.4097677 -9.463331 8.078467 3.358228 11.088387 5.854696 18.581747 -6.039763 7.178301 -18.034763 4.454841 8.5089855 4.9356837 12.754281	Lomitapide(1+) is an ammonium ion resulting from the protonation of the nitrogen of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide.
2708	-0.99542 4.426116 -1.4689167 -2.751493 3.0961792 -3.728844 -5.0434237 2.8036964 -7.054727 4.0406685 4.595205 -4.8531904 0.69275284 1.1232473 1.3125448 -2.3373919 1.6768444 1.3824116 -7.2785616 2.9098523 -5.150878 -3.2572033 -1.9382602 -8.203302 -0.29826832 4.881717 -1.1560031 5.9262075 -0.5543417 -5.3187933 -2.3174126 -2.2921174 1.1970501 5.3544044 0.9951904 4.0329194 -0.78204 7.679278 0.62984735 2.113482 -4.0143785 -3.7144089 1.2832983 -3.4427602 -3.6806188 0.29900968 3.2940342 -3.6046426 -2.5307858 2.6260726 3.5678906 0.511533 4.446063 4.2473316 1.9445206 0.084154524 -1.3294215 -3.2384574 -3.3673713 -0.8481317 -2.0052505 -1.2266271 1.7504389 5.1656985 0.5125373 2.6382282 0.36639607 -1.3660665 0.7197394 0.8562367 0.3364024 2.3575459 -2.028028 2.2346792 -2.0145338 -1.4203302 0.94552183 3.2735333 6.2170286 2.9102817 -0.314455 -2.6597993 0.33127853 0.10693318 0.6232564 -1.7829149 2.2191536 3.9652617 6.784991 -0.5946786 1.1464678 1.2129221 0.082504675 0.079161435 -1.9745166 1.5696654 -1.3525414 -0.6258751 -0.5930183 1.7867465 0.9737484 -1.4856019 -5.0220833 -2.8081298 -1.1536044 2.4401724 0.59291404 -2.0597758 0.62742406 5.9554253 -4.259843 -2.4230347 -6.2172313 -3.362752 1.7836924 -1.6154455 2.3723693 4.0164757 -1.9737259 5.7073026 3.6802578 -1.0529431 -5.3781357 -1.6860491 4.733244 -7.927001 5.3130145 5.6606526 1.3797446 3.5739453 8.076325 -3.3572924 -6.481147 5.244309 5.5475316 2.9679284 0.7254785 -1.959832 6.7093186 -0.61861193 -3.6242616 1.5941832 1.2902975 1.3555759 4.4567833 -8.146503 -1.4781097 3.9570584 -5.5132184 2.2019315 4.5752654 -3.9870656 -5.6781073 0.34107876 -2.7199595 -0.5922487 5.933196 0.772156 4.0119724 -2.7835531 -4.201793 0.22265129 -5.159735 -4.135782 3.4312334 -1.9157456 8.756758 5.348541 -4.1593523 2.6358845 1.5166599 0.46351293 4.092183 0.709732 1.9233155 -4.70399 7.2733006 0.5526514 -9.537423 -3.6519277 5.933422 0.8980461 -6.8393836 0.03777512 4.95494 2.4033263 -5.306916 4.1078515 -0.2591757 1.8072712 7.1786203 3.2763338 -1.2206141 -0.21297346 -2.6352186 -0.99214536 3.1525142 2.1451628 0.38111302 -0.4030456 -1.984719 -6.8717055 1.3581338 2.020176 1.7716509 -2.3644364 1.0222275 1.6361415 1.5290089 2.3226342 -3.8466918 6.529197 6.338729 -3.8485289 6.06015 -0.95696867 -5.6107583 -0.9164748 1.7946095 -1.1626995 0.5334226 -3.7489805 -5.8634453 2.1985967 -7.3328366 -0.22975281 2.8807902 -1.5420859 0.36319047 -1.8022197 2.3487604 3.3763175 -1.3943435 -1.9475517 0.14524193 3.7866437 2.28053 -0.036640838 -1.2260078 2.8925233 0.18555525 -1.6066146 -1.4708551 1.5240542 -1.5435472 -3.9616253 4.473182 0.5263554 -5.2096376 2.488379 4.491263 1.7108575 1.8427746 1.2539207 -3.3320293 -3.6580992 4.953155 -2.8076522 -1.1720462 -5.000973 2.9948285 -1.8828624 -0.67249984 1.4854482 -0.8243651 0.42801487 0.51407653 -2.2683494 3.5864487 1.4835284 -1.956658 -0.5476595 4.0112853 3.7521303 8.901265 -1.1323259 -2.265051 0.84446573 0.11348194 -1.8659961 -6.833098 -5.7428384 -1.6605399 1.5409054 3.4127932 1.2005161 5.0230794 -2.42943 3.1145337 0.4159494 3.2984965 1.9980372 4.2497954 -2.6730924 4.0916576 -3.133214 4.5363903 3.3011165 4.0498753 2.9137006	Chlorambucil is a monocarboxylic acid that is butanoic acid substituted at position 4 by a 4-[bis(2-chloroethyl)amino]phenyl group. A chemotherapy drug that can be used in combination with the antibody obinutuzumab for the treatment of chronic lymphocytic leukemia. It has a role as an alkylating agent, a carcinogenic agent, an antineoplastic agent, an immunosuppressive agent and a drug allergen. It is a nitrogen mustard, an organochlorine compound, an aromatic amine, a tertiary amino compound and a monocarboxylic acid.
124202382	5.783823 12.0949135 1.5679251 -8.452484 -4.0514255 -9.643517 -8.771125 3.838346 -10.8340645 7.199075 13.237603 -7.9787765 4.027647 4.4664288 2.481098 -5.7737904 4.605424 4.5676403 -16.840841 5.132526 -5.310762 -6.4863405 -2.3320503 -9.950659 -7.7356386 5.9816575 6.658266 12.351341 -5.6750555 -8.7457695 -0.16350949 -6.376593 -4.5099735 6.6092477 15.4425535 8.344653 0.17857295 6.6197495 -1.7195338 5.6670823 0.020608202 -7.2984123 -0.49103764 -0.41799498 -8.476045 4.8144493 -1.5624944 1.9956524 -4.1106663 3.1929607 9.456994 5.819464 5.6485915 6.1481624 1.9139897 -3.9869466 -0.96607065 1.911567 1.5051053 -5.96519 0.6095443 -9.113038 -0.13984364 10.031901 2.9050665 0.7070689 4.6512704 -0.20616822 4.386435 -9.811258 7.374463 1.1653043 -6.7261167 0.7112823 -3.8588066 2.9052205 -6.4637227 7.3319955 2.9487214 4.8446126 -5.0478005 -0.33155036 2.3813474 10.554626 2.407477 -3.0539804 -3.0564523 -0.3371176 10.886862 -5.200509 3.178255 1.6849312 6.411703 -1.9563192 -1.2519141 3.3686724 -1.9541112 1.112996 -1.9047661 3.2355177 6.7149568 -0.09228562 -6.3480396 -4.0469923 -5.328694 5.0527916 -4.0439796 3.583202 3.6532624 5.6669636 -6.2172546 -1.7292479 -12.519793 -5.597796 0.35708058 0.03301084 -9.102052 7.8123755 6.5055933 10.748701 14.088884 -0.20333081 1.9857612 2.8231392 8.448899 -17.052519 10.514191 13.248873 -5.4106774 6.7429748 9.867603 -4.711324 -5.218613 2.281602 8.738537 -6.8274407 2.2099733 -0.58427733 14.353492 2.2255359 -2.0047596 0.46101233 4.3666615 6.8475766 9.613233 -15.961637 -3.979211 8.131925 -6.1710143 -2.200665 -1.8936145 -2.750522 -11.670259 3.9337454 0.14260796 -2.0552201 -0.17365405 10.002736 13.859611 -2.2251773 -10.390324 8.601335 0.60832256 -6.530822 9.407647 0.8066611 4.3878827 9.092551 -2.5403125 5.602838 -1.9903702 12.680307 -1.6314529 2.331427 -3.9943974 3.2438211 14.056805 5.290959 -5.611345 -8.153048 2.0431178 2.023377 -10.24935 -0.030952841 6.567828 2.8923612 -5.8594966 -1.5448287 4.00777 7.7785745 4.7590246 12.78829 1.2840935 -4.2477946 4.2529025 6.6345196 7.9269037 2.9910293 5.8756776 1.214489 2.319243 3.3386073 1.9846631 -0.3061103 4.3466735 -4.774308 0.7904377 -6.195123 5.917372 -3.0959747 0.011741996 2.321822 7.4745665 -6.9016027 3.79463 -2.6237855 0.22389257 -6.8926163 6.133923 -3.8429868 -2.2991066 7.9541864 -4.0977616 3.8721502 -15.546771 3.9911294 -8.094243 0.29912937 -5.2642374 7.2762833 3.623115 2.8029299 0.42905244 -4.512771 5.7630115 -4.902259 6.5018864 -4.9112988 -8.072567 -9.330857 -4.0098376 -2.679538 1.9822435 -5.957927 3.35461 7.0215907 -5.0959096 -0.14376698 -5.1824417 9.560671 9.201022 3.534503 0.25244373 4.554176 3.2122238 -6.5535555 10.479933 -0.19577304 -9.408338 -5.0803547 6.5711427 -6.104302 -3.7668931 -4.6012197 1.8402203 5.0294285 9.997242 -2.486661 9.28007 -3.2420833 -3.2949626 -3.1665316 -0.5545143 2.308572 1.353352 13.063455 0.7978629 3.1676605 6.2872305 -4.1135855 -8.169751 7.7077518 -3.4002497 4.202089 10.14263 6.546919 -0.803389 -1.754844 8.923487 7.7059703 6.7061734 3.3126862 5.6877937 -3.9133055 0.27407742 -3.3870769 -0.58656645 2.7711499 3.599507 2.2325006	Resolvin T3(1-) is a docosanoid anion that is the conjugate base of resolvin T3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T3.
12122	-1.1500785 1.8295294 -0.7429126 -2.0694506 0.7190913 -4.411863 -1.7864438 2.0706704 -2.3610768 1.19534 1.8392653 -3.6146307 0.9286946 2.9201107 2.2423406 -1.1007689 1.733518 0.22435209 -4.2659187 2.14008 -2.4515939 -2.4285614 0.16924617 -4.385884 1.2293315 0.079731256 -0.024285764 3.0849242 -1.7885511 -2.3875542 -1.5274489 -1.3612124 1.8586613 1.7914364 -0.74523467 2.7469559 0.8198082 1.9562671 0.18390776 1.568557 -2.430764 1.0541158 1.5149745 -2.1256185 -1.9441373 -0.8886765 3.2289474 -1.0365438 -0.3460411 2.9367008 2.838691 0.92947495 1.6010695 2.5950017 -0.8871381 0.37443188 -1.8247354 -2.396768 -1.2064328 -0.2839567 -1.0485048 -1.5585594 -0.032652825 1.2921424 -0.93327427 0.43573916 -0.20873782 -0.107191086 -0.4602152 1.5808938 1.203256 1.6238602 -0.91681814 0.67828226 -1.0875527 -1.915529 -2.1962054 2.8358443 2.196372 2.8299296 1.0664265 -2.5067935 0.12805513 0.41735792 0.12521288 -0.87483233 0.12475291 -0.14727 3.1654272 -1.282171 -0.41606164 -2.243196 -0.17773472 0.70301056 0.6304747 0.35703054 -0.0402475 -0.16247267 -3.7118185 -0.5789066 -0.31074348 -2.3105166 -3.4229226 -2.1033607 1.5621432 0.51857406 -0.5770849 -1.883776 0.9369515 0.56472737 -1.5503641 -1.784452 -2.5323944 -1.2390076 2.1001306 -2.0784347 2.8406358 0.39041328 0.2887269 3.0625544 0.8933412 -0.04923569 -2.891112 -1.2421106 3.4021986 -3.0979335 1.7080035 3.781887 -0.078918494 0.123445585 2.6383502 0.46026942 -3.4070938 0.21472248 3.384377 1.820467 -1.0476168 -1.573092 3.4488227 1.7478286 -1.6349413 0.07479864 -0.50766766 2.5314174 5.660157 -4.621273 -1.1321723 0.6654006 -3.138036 1.6548153 4.5101786 -2.6885748 -6.1600375 0.7310013 -1.3482661 1.1712191 3.0504122 0.973331 1.6365826 -3.33856 -2.5474405 -0.2569584 -1.2363126 -1.9089811 2.39844 -1.9407161 6.2739177 1.5864954 -1.2707297 -1.3516203 -0.04413972 0.39702186 3.951921 -0.05873415 1.3169359 -1.328024 3.459429 0.65859115 -3.1786814 -0.29140574 4.1928864 -1.0124424 -3.9929905 -0.345662 3.1408112 0.604195 -3.4780314 0.8908651 -0.9183312 1.2600687 4.5115833 -0.13488509 0.510756 -1.1058484 -3.0203223 -0.01914987 2.3665993 0.707729 0.0072205365 -1.4398173 -1.2727702 -3.96771 0.8397285 1.7038176 -0.8669873 -0.6691378 0.7269693 -0.68776953 2.771509 2.094024 0.032760344 3.182503 0.85753566 -0.7421459 3.2406182 -0.09169609 -2.9416983 0.11315709 1.048248 -1.8806303 0.42098927 -2.57776 -3.4920118 0.40920955 -4.2224274 0.48288792 2.39357 0.19442879 -1.410677 -1.5931956 1.4063048 3.9435477 0.21899962 -1.1481795 -1.448818 0.33279383 -0.27629793 0.38321745 -0.1840239 -0.7982085 0.3915431 -1.4614382 -1.6899477 0.70813644 0.45368993 -2.5541742 1.0206032 -0.28552887 -2.3968189 0.58946896 2.0242305 3.0546572 -0.38142478 -0.07364905 -1.9305611 -0.4639711 2.6036701 -2.1206133 -0.36463845 -3.3618276 -0.038016737 -2.9086719 -2.5016296 1.3185061 -3.7163842 -0.50490665 0.07228683 -0.20941027 0.5629705 1.4810427 0.03864959 -0.15610531 1.1271482 5.081194 4.392886 -1.4564652 0.548113 2.0922759 -0.87767684 -0.57424384 -3.7843046 -2.9038239 -1.388913 2.2567787 2.631595 -1.9509165 2.549946 -0.018532312 3.5237854 -0.18025938 2.889556 -0.44405395 3.0745723 -1.2554029 0.22119708 -2.7537253 1.4583021 -0.8984819 1.8503876 2.3899887	3-hydroxyphenylacetic acid is a monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of phenols. It derives from an acetic acid. It is a conjugate acid of a 3-hydroxyphenylacetate.
736834	-2.3871248 4.894132 -3.475324 1.1622883 -0.22256796 -3.3017058 -2.4517932 0.4899534 -1.7791044 0.28373444 -0.044144154 -2.4872227 0.28705522 2.9151313 0.19123894 -0.23480341 0.86050016 2.1695952 -4.342166 1.4902391 -2.59592 -0.7263474 0.28442556 -2.7071242 -0.5345248 0.37475178 -1.0954738 2.0204988 -0.9526323 -2.2447863 -2.2277293 -1.6875418 2.6881065 3.1630137 0.5151263 2.589762 0.088120475 -0.8587977 -1.6670488 0.070125416 -0.0003798902 1.706662 0.13805169 -2.193769 -2.995749 -2.4511352 2.3811162 0.9843834 -0.3937445 0.7218193 3.1406314 -0.35085088 1.6938015 1.8955722 -1.930491 -1.3597589 -1.2288767 -3.3249035 -2.9162033 -0.006902892 -0.29665157 1.8301609 -0.323945 1.3672965 -1.3583969 0.8507464 0.5524006 3.6606822 -0.8747169 -0.010507889 -0.429752 3.5428517 -1.5597157 -1.7574859 1.0332372 -2.9069202 -3.1596308 4.180174 3.7622406 4.775607 3.0534482 -3.4022965 1.9321804 2.6915648 -1.9402944 -0.43304175 1.9896635 -1.5679258 3.859075 -1.9344671 -0.79321635 -3.6721895 0.013066557 1.4324689 -2.2134643 2.9311152 -0.059816808 -0.13687068 -3.3202028 -1.3246344 -2.498591 -2.5424411 -4.054094 -1.348065 5.555217 -0.066370144 1.4214702 -3.0016258 0.30149406 2.6824725 -1.581568 -4.319697 -3.6391695 -1.7589682 4.4721804 -1.6258304 3.0384152 -0.99331826 0.9749807 3.183817 1.2504765 -1.5220387 -5.7630153 -2.1908643 6.3029504 -4.878286 4.91519 1.5994933 1.7773163 3.0456278 3.7402143 -2.1431813 -3.6493497 1.9456868 5.776378 1.9776686 0.82074606 -2.6436892 0.20386079 4.323802 -0.25468773 -1.6663828 0.06896192 3.9191935 6.855138 -0.38945678 -0.9865837 2.3905218 -3.2174246 0.08476882 4.8683243 -1.975338 -9.880407 0.21035069 -0.7067423 -1.7154721 4.6721044 -0.65045655 0.49616772 -6.062701 -0.29145867 0.8486167 -5.5571027 -0.63218635 2.680599 -1.8249336 6.5093055 2.7979581 -3.3195417 -4.6192718 -2.1812549 0.03592153 4.548296 -1.9419558 1.9923441 -3.29617 2.1164687 1.7802591 -1.8873447 2.4331543 2.2495031 -0.5615382 -3.4384747 -2.8040595 2.8413491 -2.208373 -3.0196943 2.8902366 1.3825498 -1.4714049 4.780988 0.7051405 0.8404802 -1.7505014 -4.0155554 -0.12950939 3.62211 -0.16281629 -1.6451694 -0.45258737 -0.1645337 -6.809418 1.942089 3.8235114 1.4985397 1.6054009 1.0573386 -3.1891475 3.0894623 1.4763772 1.2944312 4.5469427 2.1667333 -0.03318727 4.3954587 0.55275005 -0.46938065 1.1196293 -1.6068813 -1.9144287 3.0279582 -7.432293 -2.6200447 -2.4960961 -5.695331 -2.0625792 3.2306826 -2.7905002 -0.13973239 -2.7261913 0.79334015 4.993763 2.5155075 -0.3009184 -1.7789049 -1.211723 -0.3382965 -0.32588133 1.7179424 -1.298552 0.57695174 -4.2796392 -3.1610148 0.8900787 -1.4160205 -3.2259967 2.1343539 -0.06700422 -1.160306 1.3845892 4.2125344 3.9774957 -0.79043937 0.00864394 -2.739431 1.9988291 3.4833887 -3.462478 -0.20353574 -3.0499187 -1.5833135 -2.5290813 -5.2929254 1.6738787 -4.7614937 -1.3811128 -1.0210607 1.0302941 0.9058955 2.7795959 1.8718039 -1.6720647 0.0806019 4.893101 4.1233315 -2.4174342 2.8779538 2.9815557 -0.40193886 -2.4440424 -5.792527 -4.706819 -3.416322 4.2447467 3.5199172 -2.6762092 0.64165735 0.631625 4.271499 -0.621878 -0.39097017 -0.99855894 5.0041842 -1.3387283 1.9131162 -2.111321 2.9456005 -1.3100524 -0.5463815 2.3644614	D-5-phenylhydantoin is a D-5-monosubstituted hydantoin that is imidazolidine-2,4-dione in which the pro-R hydrogen at position 5 has been replaced by a phenyl group.
512874	5.3231463 8.89712 3.86138 -9.273158 6.4623213 -9.218697 -4.0691977 8.706821 -6.2919416 5.232874 11.923099 -11.7722845 2.638189 -0.55422986 -1.8368013 -7.92325 -2.3971024 7.5797157 -17.902115 0.7132361 -8.525073 -8.008236 -0.54088545 -15.826018 -7.2927523 10.316219 -1.0883999 14.4832 -9.471219 -11.569123 0.28473637 -8.5646105 -3.2968805 8.363959 11.624587 9.310902 -6.267797 23.14721 -1.8249038 9.83536 -6.152508 -10.287706 -3.3240461 -6.811493 -17.217388 0.9199182 0.35340235 3.0660043 -0.5837432 6.441697 13.894165 2.8033748 10.1631155 5.842298 10.677895 -11.450306 2.6335402 -3.22677 -3.1687222 -6.4842095 -1.6989458 -16.233425 4.2496395 18.12166 6.8384137 2.9833198 1.1063453 -3.7804904 8.5603075 -3.3204656 -1.0752497 0.4941288 -9.733373 9.798398 -2.250015 2.2847555 -7.6580057 8.861424 2.4334207 5.625777 -9.02822 -2.8034823 -1.0414165 8.750682 2.250775 -0.5060267 8.447223 7.4580083 19.289354 -7.8846474 1.0349833 8.610221 9.541568 -2.146987 -2.4001756 0.934353 8.243247 -1.3327384 10.31421 10.195873 9.322124 7.1698484 -5.9967294 -1.052566 -17.061024 5.3962913 3.148535 -3.8514605 5.9854164 17.31258 -9.310236 4.6198535 -14.729987 -2.0206604 5.9170704 5.6024437 -2.991317 4.8431077 8.905131 11.360049 18.85042 3.0675488 -12.76431 -0.7496269 6.309601 -28.110899 16.20601 19.604479 3.5546374 13.372956 16.741507 -10.03896 -8.47136 8.385996 12.233072 0.09952 7.830395 4.9958663 22.417091 2.2809823 -10.094612 2.042684 -0.9897318 6.614602 20.042953 -22.85382 -4.1342793 19.1568 -13.403934 2.7650032 7.108 1.5003431 -14.914911 2.7773113 -8.267403 7.6044083 9.169368 18.193727 24.78202 -2.6720977 -15.62958 5.86271 -11.498431 -11.904217 13.158923 -1.6462692 10.571446 15.502322 -9.621082 12.156713 11.643708 17.174963 -0.87687856 3.0430741 -3.7902634 -1.9121435 25.80962 8.44184 -15.645247 -19.374952 2.5131943 3.174797 -8.7617 -2.3392806 10.9458 6.4120197 -5.571134 3.5795932 5.999142 11.596232 7.071815 22.500605 -2.3468592 -2.066531 -1.166111 -0.333669 2.3879297 10.687389 4.906313 2.7992642 -13.1168995 -2.9986129 5.3975625 6.3905396 5.4351363 -6.7698455 1.5596685 0.5515514 2.19852 5.1110444 -7.9216723 -3.0104158 5.377378 -12.05043 -2.6715841 1.5221605 -8.892743 0.34318948 17.142237 -3.698102 -5.422144 8.891079 -9.360889 6.3471603 -26.145428 -0.072805375 -8.456776 0.6563447 -7.121336 8.475276 4.3609037 6.450221 -8.562007 -10.386232 4.1249757 2.0191813 19.292963 -0.9881937 -8.8076105 0.66093373 -0.29308277 -1.7242733 6.0838857 -5.974311 6.7932887 2.9352405 3.1584382 -1.9832627 -3.7139487 9.802991 6.9186363 1.9258775 0.112664446 0.40532327 2.3040333 -2.5406296 8.015785 -11.592983 -8.927186 -7.176492 5.4579697 -8.84812 -0.30784455 -9.1098795 13.903398 -0.65529144 0.2567949 -9.205104 11.071397 -5.775032 -7.886934 -3.650875 6.9263043 3.0310335 6.1803718 17.550894 -5.5315695 -10.184275 10.098935 -5.603811 -4.083919 -4.0463448 -7.177717 -2.3888152 13.039367 5.10968 5.560404 -4.860529 8.005589 4.9569016 15.409188 5.5298653 10.754209 -3.7078505 8.983696 -12.971865 2.098929 3.4104772 7.0761604 9.851701	1,2-dilauroyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 24:0 in which the acyl groups at positions 1 and 2 are specified as lauroyl (dodecanoyl). It has a role as a LRH-1 agonist. It is a phosphatidylcholine 24:0 and a dodecanoate ester. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphocholine(1+).
9085	0.13366291 3.0050786 -3.941728 -2.6579304 1.408722 -5.3952336 -3.601387 2.5997448 -4.4338274 3.7425575 2.4415534 -8.386971 0.38037825 -2.889578 -2.0782528 -2.7108 -0.18617153 -0.9885578 -8.0678215 2.1239567 -2.8621807 -1.644272 -1.9010637 -4.8773155 -0.77604055 2.142826 -0.5858034 2.6324477 -3.912332 -4.468684 -0.3481594 -0.02357158 0.80693054 3.9278386 2.3727121 0.8278057 -4.5685806 3.3350608 1.3764036 4.3354945 -3.1405482 -0.44843227 -2.3564775 0.07271363 -6.2888265 -0.52558786 -1.9121356 0.228829 -3.106254 2.759935 1.6429583 1.0575534 0.14760384 1.9590821 2.0734167 -0.67708176 -0.8397816 -1.0087221 -1.2676896 -2.886825 0.40064442 -3.9789426 3.43196 4.29493 -1.6535114 3.10504 2.38157 2.360638 -1.3708771 1.6651002 2.8421528 2.1263082 -5.4000387 0.59034026 -2.300999 -1.3469188 -1.105222 0.81900954 0.9418163 5.3775887 -4.3861732 -2.9332807 -3.8833234 4.979015 1.6585995 -2.2419224 0.41780972 2.6982646 4.492419 -0.54017615 -0.81114644 1.6964362 -1.489125 1.7813481 -1.3048575 -0.2653043 -0.5114643 -2.9427943 -0.2156561 2.711876 3.1566522 2.4193573 -2.9129338 -1.3200656 -0.004273057 -0.9356505 1.6337186 0.67167693 -0.5379835 2.2981658 -2.544906 1.21223 -3.883896 0.6725688 2.2795699 -2.2886677 2.7178814 1.1921183 1.6344861 4.0021 1.5763019 -0.2018062 -3.7626426 -0.022294596 -0.37076914 -2.9438312 4.546601 6.1429124 0.78644663 0.51212245 6.3281784 -1.2238224 -0.8480076 3.3091877 2.24174 -2.8354802 -0.89899874 1.3542702 7.1927257 -0.7797659 -1.4643402 -0.9824325 1.9135555 2.395279 6.4845138 -5.1871924 -3.5080945 5.7815266 -4.994112 0.81447446 2.509386 -0.11944687 -1.2531242 0.6050022 -0.3773381 1.9011759 4.684458 4.4266105 4.4989424 -0.5831244 -4.440836 -0.29459676 -1.1443423 -2.9942796 2.7380826 -2.7962725 6.6726546 2.872307 -1.1247786 -0.26394773 -1.5638158 2.6502752 1.2730165 0.35291645 0.22725086 -1.8240464 7.0774684 2.9028563 -5.6441307 -7.7417707 2.5829227 -1.5652118 -4.0307536 -1.7613301 4.581339 3.2921515 -1.5696875 -2.2761106 4.14349 3.42279 6.155945 4.986896 0.8063097 -1.5295324 -4.2005386 2.4976923 1.4409354 2.0822368 2.598302 -1.4097917 -4.711709 -3.2687266 0.62154865 1.915204 0.6142458 -2.2355762 1.9985214 1.5169921 2.8917022 1.9634886 -0.8814548 1.9075499 1.1817809 -2.3250914 1.9997755 1.1523961 -2.7648962 -0.5492352 3.9783232 -0.2653027 -1.2262752 -0.16869722 -2.1481647 2.7497785 -8.192561 1.6859897 -3.6680474 -2.301883 -5.273611 3.6629908 -1.335905 1.6842798 -4.332462 -1.2685709 0.39498854 3.0594966 3.8643203 -0.9429382 0.44170678 -1.3915818 1.0870296 -0.3253415 0.19663787 0.7024233 -0.42454764 -2.0803342 1.0685772 -1.2288584 -0.12764797 3.0609305 4.122901 -0.38673824 -2.2805855 3.655816 -0.15098408 3.1282356 2.8692825 -5.570091 -0.16566147 -0.6359138 0.88273454 -3.894031 -0.5615014 -1.730036 2.9141707 0.22942348 1.9966162 2.4089553 3.022372 -1.0758835 -4.9984636 -0.0040353965 2.4174368 1.567619 1.1310189 1.4402707 -0.7765971 -0.22955677 0.77517486 -0.9000325 -2.477991 -3.7203019 0.041636482 -1.81852 4.2604556 -1.7531686 1.7000433 0.037394933 1.1515747 -0.8002222 4.642607 -2.2829068 2.036714 -0.843846 0.39916906 -4.336791 2.1942883 1.4333152 2.7072453 3.404189	L-homoarginine is an L-lysine derivative that is the L-enantiomer of homoarginine. It has a role as an EC 3.1.3.1 (alkaline phosphatase) inhibitor, a human metabolite, a xenobiotic metabolite, a rat metabolite and a biomarker. It is a L-lysine derivative, a non-proteinogenic L-alpha-amino acid and a homoarginine. It is a conjugate base of a L-homoarginine(1+).
440290	-0.036976293 9.817518 -3.3510993 -7.6775 3.628023 -13.093028 -9.957687 6.19813 -8.954 6.104281 8.980136 -10.30949 2.0796247 -1.4075273 1.3514068 -5.04318 0.420534 -0.26084027 -11.166951 5.4170327 -8.033313 -3.0822222 -1.8022624 -9.945315 -1.0526427 -0.31407654 0.5827116 7.3969703 -5.6994524 -9.041318 -3.0907822 -2.7778926 1.8700194 4.8114605 0.06137022 5.7699075 -0.7651527 5.289947 1.5080972 6.7401624 -6.0329776 1.3201568 -0.4564445 -1.1986226 -7.991658 -2.7170165 5.994113 -3.2840488 -6.5905156 4.2055597 9.778367 1.4151595 3.0896952 5.0353904 1.4657296 -3.7719283 -0.4941496 -4.283641 -7.2658997 -0.63310313 2.8818944 -1.5534313 3.5271225 1.0937526 -2.418084 7.2570133 3.5063152 2.5291657 -2.1842518 2.9867551 2.41603 3.140542 -6.605717 3.2980182 -5.0895476 -2.8025143 -4.6261973 2.010912 7.015956 9.090885 -3.7310534 -8.549991 -5.052229 4.7381825 1.0753063 -5.3842154 1.0279016 1.2510031 8.435246 1.1313165 -1.4443231 -3.3505151 -2.8005197 5.0981283 -0.8476874 0.32848498 1.3371879 -5.5767736 -7.4505363 2.6654785 -1.0722687 1.6619906 -6.4073052 -4.319129 1.9626337 -1.9304123 1.0238703 -5.9577246 2.4228075 5.085117 -8.55312 -4.110299 -6.88276 0.74050856 5.9992366 -5.444525 3.5398617 2.7383955 0.52440655 7.902961 3.2855856 -3.4486523 -6.128128 -3.9444168 9.200314 -7.3736105 8.997256 12.035014 1.4491441 2.2580512 9.407348 -2.2381318 -7.4683695 7.374117 3.0692296 -0.48594898 -4.230223 -7.851127 7.094146 2.4632769 0.4609973 -3.3667493 2.300913 5.9354177 14.33603 -8.957767 -2.2248096 8.580804 -9.520105 0.7869019 10.480696 -5.225452 -7.2646313 0.70217013 -0.21134026 -0.46118656 5.7624054 2.0452821 4.556782 -6.0653324 -7.0527186 -1.7061412 -5.8704915 -4.2734694 6.965614 -5.7545094 14.648692 5.9912786 -7.038459 -5.869164 -1.6072237 0.93256855 6.30492 -1.3887018 5.757778 -6.0488014 12.05288 4.9349446 -12.046525 -7.5925565 10.292999 -1.2732124 -7.5801353 -0.58433294 5.2266684 4.816442 -8.374473 1.8155713 1.4463303 3.64899 12.767347 2.6864274 -0.6140622 -4.360777 -11.825679 -0.35461232 5.9146085 2.2010407 1.0568589 -1.9816961 -5.9467974 -13.95163 2.5648139 5.9084606 0.77875745 -1.3361572 4.9312534 1.0965216 8.5167055 6.6310067 -2.8586414 8.491777 2.2265093 0.0142512545 5.6776814 1.691373 -6.291799 0.9144 1.8343127 -2.1208112 3.2012727 -5.7883573 -8.574559 -1.7970496 -10.5764675 3.3049126 7.1606035 -5.546718 -3.7358353 -0.2975601 -1.3477459 8.452671 -3.026329 -2.1843324 -0.49735925 4.1172867 -1.2101328 0.25165614 2.8111532 -0.5035943 4.3409963 -3.732681 -3.9062762 0.2618269 -0.5562048 -4.786438 6.4376173 -0.39618397 -5.4335785 7.5725594 5.460852 7.350393 4.549965 1.1244466 -7.087755 1.8529075 7.788949 -7.216019 1.6561259 -8.048258 1.6503932 -5.851052 -3.9017475 1.65592 -3.1338284 -1.6649582 -1.5368898 6.733592 4.872816 2.7675495 -1.7543871 0.0060884506 5.9650145 9.350299 10.941909 -5.162593 3.881835 5.3563457 1.7073238 0.9535182 -9.575735 -8.849258 -4.2805896 4.9538183 7.0888896 -2.533944 5.419147 -1.5503851 3.267369 -3.0333493 8.672097 0.5280494 6.397425 -3.9702876 4.2744393 -5.6912823 3.2702541 1.2722753 3.9321256 6.6405363	N-benzoyl-D-arginine-4-nitroanilide is the 4-nitroanilide of N-benzoyl-D-arginine. It is a C-nitro compound, a secondary carboxamide and a member of N-benzoyl-D-arginines. It is a conjugate base of a N-benzoyl-D-argininium-4-nitroanilide(1+).
91508	2.672026 1.2958808 -0.20737872 -0.9667607 -1.9862038 -0.7901683 -1.622088 0.496628 1.851335 3.241465 3.225775 -1.5091381 -1.8009754 4.3959904 1.2568809 -0.78750074 6.817018 -1.0082705 -5.600308 1.2880285 -0.24674791 -6.764394 -3.3317502 1.3018463 -3.7139182 1.3022785 0.15021092 5.589734 0.14128108 -3.364141 1.1290485 0.45696163 -0.6477874 3.1196249 4.901654 -0.93654776 -0.7156828 2.022445 -2.5376966 -2.284494 -2.51182 2.3828037 5.294119 -2.3684733 -1.5321307 -1.2901702 -0.28329772 0.4840992 0.30137348 2.6432698 2.021157 -3.9779108 3.940123 -0.35963508 1.7761583 4.2682652 -2.012318 2.9327807 -1.2013874 -0.74600375 4.1818395 -2.2622929 -1.1621442 7.296208 -2.5001295 -2.4619367 2.1791172 2.9293962 1.2904216 -2.686946 -3.7761385 0.75539684 -4.5391436 0.47202483 2.1728387 -1.0585084 -0.8285947 3.721332 1.3856554 2.0375862 -1.6865884 0.5417036 0.23568952 3.4679885 0.068966165 -2.2902606 1.4919742 -2.860532 4.02476 -1.4964476 2.3568344 0.17371543 -1.4917266 0.2949768 -1.1105111 2.1383932 0.99784255 2.1075773 -1.6228296 -2.8853261 1.1954014 -4.620826 -2.2023518 0.40789628 4.0479784 3.7032757 -2.2971666 -4.100945 -1.9390687 3.7977362 -3.9736397 2.5659811 2.2963746 -0.90955997 3.799212 -2.992404 -0.4882686 -0.7904873 3.084372 3.7765815 1.51571 1.6007044 -2.0674703 -0.27372837 4.406515 -6.6235256 4.979887 0.5838859 -2.2387428 3.865137 0.4968525 1.1289059 -3.1785262 2.986293 4.447494 1.1297566 1.8069415 1.5404462 3.0684836 4.1931186 -1.4268625 -0.37686202 0.09412878 1.4566308 1.2558441 -1.7835633 -3.818661 3.1501746 -3.3588204 -1.414191 -1.5740019 -0.6174744 -3.3369725 0.36357325 1.6419764 -1.3140379 2.7208655 2.4660196 3.129692 -2.5261931 -3.2978916 0.20279887 -2.0728788 -2.0785794 -4.889287 1.2225837 5.4630356 2.843101 -5.2684264 -2.5704906 1.676125 2.9471102 -0.083112106 0.7114458 -2.1399534 -1.3543214 -0.2728018 3.392169 0.17756215 1.347056 -2.6208096 1.8545916 -2.774653 0.51631296 1.0721109 0.7190593 -2.990599 0.01991111 2.06927 0.5351879 2.750667 1.5299649 -0.07011725 -1.9501712 3.346369 0.24487035 2.3505917 -0.14668533 1.0668776 2.1579103 1.6586938 1.7479129 1.4582654 4.389151 1.1108829 0.7290124 2.633377 -0.36455303 1.6858627 2.2256787 0.43171543 -0.11935353 -3.3575869 -3.9795763 0.5139036 1.2395726 1.402493 -0.16324005 -0.36916834 0.28862494 1.7169131 -3.8722532 -1.9931931 0.29868755 -0.57511157 -3.683647 -1.876802 1.0351866 1.5939898 3.1928365 1.2241935 0.56864434 1.2133145 -0.16261351 0.07809343 0.66678345 2.9891887 0.4153517 -2.2259483 -4.527877 -1.2993276 0.75590605 -2.8210738 1.2071507 -2.0632954 -1.5753573 -0.7834259 1.4520862 -2.203705 -3.6646857 0.453667 0.29448754 -1.7045774 -0.3502214 0.9606938 3.9535189 2.4168043 -1.9359769 0.1103372 0.21792953 -3.4812071 0.8994104 -1.8100677 0.70823145 -1.2914124 -2.4695733 0.5944049 -0.8045879 2.2722683 -1.0458784 0.576985 -1.6848787 -0.522186 2.5218732 4.350435 0.6336546 0.14400023 0.9568896 -1.5690969 -1.4419593 -3.5830495 -1.4366742 1.1719824 1.4251765 -0.3364127 -2.9389222 -6.162498 0.004585132 4.5635386 1.8570011 2.1723194 -2.0484862 7.3831496 1.7024251 -2.6296678 -6.0357575 2.066927 -0.78961205 0.7880359 2.303276	Alpha-pinene oxide is an epoxide of alpha-pinene. It has a role as a fragrance, a bacterial xenobiotic metabolite and a human metabolite. It is a pinane monoterpenoid and an epoxide. It derives from a hydride of an alpha-pinene.
124202404	10.728208 24.111992 8.075983 -9.941917 5.6281657 -27.424816 -7.7549963 17.016174 0.63753086 19.010605 24.310307 -16.92411 0.45992687 8.8360195 7.586238 -13.950918 8.559889 3.2010071 -39.02916 13.20447 -21.376709 -19.836302 -19.825987 -21.85706 -20.610592 12.444724 5.24003 25.282585 -10.336931 -19.15439 -0.88872296 -6.416724 0.17860566 18.611984 29.167511 11.606548 2.8911104 25.44053 -0.8882386 7.458293 -13.102305 -6.2794075 -4.4228797 -8.919528 -22.353937 3.1239395 8.075728 1.3056562 -5.7271376 11.51828 27.71797 1.1598355 19.54386 14.000791 21.701101 -10.071736 1.4292517 -1.6495591 -9.289963 -14.224928 6.307474 -18.197083 7.1014633 21.219316 -0.75811464 -0.7265719 9.321977 1.5576892 8.920126 -6.3593135 2.4954245 5.5441456 -22.28616 8.650745 -1.9085813 4.4403358 -21.503069 14.044519 7.8018537 6.5959682 -11.541125 -10.448874 0.68010986 13.886705 3.6810105 -2.3661914 13.207672 8.412293 21.809536 -15.080994 -2.2172053 2.7670298 12.226863 0.51881146 -10.052633 -1.0742333 15.281607 -0.52505034 8.023976 4.941391 12.375191 9.436117 -14.96004 -1.2264823 -6.9094033 1.7071434 1.6439196 -2.5916343 11.346777 26.455683 -21.67778 -2.7583222 -18.618517 -5.8687153 15.8109665 1.2296664 -8.260458 4.229417 19.968838 19.684847 29.570765 -1.9307704 -22.87682 -0.41578478 18.703703 -38.54867 35.2628 24.603222 -6.2693243 28.556026 19.8655 -5.614216 -20.3619 21.34603 31.468317 -0.3684858 12.021297 0.25334668 33.812214 19.435984 -2.710211 -6.3891063 6.5721755 20.2457 33.87473 -31.362982 -6.932098 34.218853 -28.830269 1.6368477 14.85733 0.9553073 -30.1876 2.350836 -7.4021482 6.6862583 18.819006 26.139439 33.14627 -13.523473 -22.843615 6.484977 -21.917671 -14.863057 15.990748 -11.473701 29.919184 19.784477 -21.859669 3.0434513 8.238265 17.458588 10.829077 -5.348777 0.41753906 -5.526373 31.57129 12.350539 -3.43825 -8.546233 0.65168273 2.5864723 -10.496642 -3.2847638 16.380882 1.7940565 -4.3184795 -5.2941246 6.834544 3.8445637 14.820874 19.988352 1.827254 -2.797045 -5.8457155 9.207849 5.896451 -0.451189 1.2289648 1.0227798 -9.378417 -10.114312 13.170438 18.672344 6.6087723 -0.14103997 2.8482966 -6.7072353 13.46724 11.517158 -0.17244546 3.7545035 3.892065 -4.597912 0.5962432 8.944998 -2.9932983 2.7039413 17.287653 -4.13945 -5.281474 -2.2683232 -12.981647 10.440579 -27.43708 -8.29307 -10.920574 -2.2480314 -2.0010462 2.0386138 2.0413764 13.370395 -5.747268 -9.582528 3.2031155 1.9091443 27.300423 -7.293125 -8.484221 -9.42383 5.4530334 -2.1507812 -0.76938534 -9.212695 13.338082 2.7987525 2.4452593 -7.1776376 -6.4679985 7.274999 20.36782 8.645379 4.431794 1.7828823 1.9196441 6.154538 11.658654 -22.906393 -12.580719 -8.314977 1.1871753 -11.974625 -4.8173256 -6.1166153 9.121405 -3.3345408 10.371867 0.9397628 16.716015 -7.9924927 -4.4549646 4.9215655 14.733871 0.18064767 22.29117 15.492231 -0.7876489 -13.267987 6.8241215 0.1578998 -1.918104 -3.2264843 -11.360724 1.1623677 18.964533 -4.1029153 -1.0793438 -11.829159 14.504289 1.3373013 19.642996 1.2907184 19.730192 -6.4372587 8.375101 -18.520739 -0.57785696 9.859541 6.4741006 9.527797	11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of an 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA.
135867731	-1.4093087 9.074398 -3.33081 4.1123157 0.91412324 -9.940458 0.21802655 4.4743285 4.3981338 2.2715726 1.984643 -7.5881405 -0.3632214 9.002349 0.37818763 -1.8566431 1.0997293 1.9028376 -14.720238 6.740052 -6.858299 -6.250827 -7.823557 -3.6734002 -6.565357 1.9837605 -1.6699893 2.5609343 -0.8381891 -3.5491524 -0.28363085 -0.71295834 5.6647806 8.450927 8.9334755 3.3577397 -0.5602275 2.7683764 -0.6754155 -3.7001467 0.3398041 2.2303913 -6.3202405 -4.63163 -5.866589 -0.538552 2.3153286 3.043718 0.5840336 3.1365566 4.9218197 -3.1495419 2.7234998 6.1231933 4.1439495 -3.5545096 -0.84340525 -2.9659915 -5.4841595 -3.3089352 0.5256861 -0.3599216 3.3550246 5.6315384 -3.8122497 -0.10057451 1.573133 7.338423 -0.35602862 -0.4930421 1.6259724 3.2142837 -9.960917 -2.5237644 1.0548128 -2.1898732 -7.951797 7.969191 5.4144673 5.518702 0.5850156 -7.0922036 0.3663363 4.9300175 -1.7921845 0.535637 7.5311522 2.6118073 4.398135 -4.4045553 -2.9621646 -1.4707235 2.2166266 0.32715085 -4.8634095 3.9368145 5.9359326 -2.9671564 0.91775525 -0.7648922 3.2065928 -0.56179345 -10.094195 -0.68052286 7.0201116 -1.9876529 6.66781 1.2315114 1.1305639 5.385959 -3.673816 -3.019567 -4.069562 -2.8175855 10.072771 -2.1970985 2.0208902 -3.3704495 5.949305 6.4926295 7.1136255 -1.3390921 -15.374487 -2.3456726 6.907021 -6.5679126 12.712726 2.6344194 -1.0361 9.696857 5.3041797 -0.7978078 -9.812505 5.863068 16.785795 0.45930105 7.1834416 -0.37514395 9.408151 9.687232 0.09709343 -4.221115 1.7841012 7.734829 11.422633 -1.1562817 -3.69398 10.628131 -8.856017 1.8525449 6.662009 1.8558002 -19.414791 -0.4005403 -2.8129554 0.5404431 14.82532 5.3635507 5.4608665 -7.8073874 -2.9335816 0.43504107 -12.402419 -1.5499152 5.3712864 -6.5131397 13.980987 5.555339 -3.9116027 -4.2539287 0.118872024 1.6341031 7.6585193 -6.536298 0.9334552 -1.6818904 8.868416 4.2988544 4.4109535 5.654479 -2.4698987 -2.4225535 -2.269189 -5.0408516 8.885456 -6.604066 0.24923196 0.100009955 5.3777 -4.361711 9.188896 6.116546 0.26119697 -1.3984283 -5.565155 5.51229 3.8029826 -2.623046 -3.1485016 -1.4243795 -1.2081658 -7.8507814 7.8652716 8.035836 3.914889 3.1824064 1.3025492 -5.871649 4.2100744 3.6420796 3.4116783 6.6649294 1.7335379 2.8627079 5.6127243 4.2288456 2.4492583 4.6613045 0.91703653 -2.5580444 -1.1298003 -13.171162 -2.6832817 1.5095932 -9.308005 -7.9725804 -1.9785066 -6.0655756 1.0882207 -4.3020973 -1.6329116 5.236797 -0.2708344 0.4307217 -0.67850065 -0.9312274 6.7652287 -1.4451181 1.6535472 -2.3118143 3.1158824 -6.7916474 -3.584113 -0.896629 3.2413986 -3.4503887 1.6132597 -3.592936 1.8837081 0.59181595 7.5837526 3.4390738 -0.3529876 6.376408 0.07907223 5.7630057 1.418255 -11.834877 -2.0836608 -1.4527544 -3.05534 -5.6526604 -6.250349 1.7442019 -2.7889287 -0.982326 4.7439647 1.6929272 3.3400524 1.4842061 1.1030248 4.0093627 2.7182395 -1.6538421 6.9854183 2.3154407 4.6570673 -2.3983827 0.706339 -1.8811116 -0.43820742 -5.557462 -4.5634055 2.6351454 6.7581296 -8.455385 -2.35597 -0.06329462 5.5887165 -2.8694148 0.9729029 -6.3140173 8.645027 -3.678406 0.33502504 -5.8359118 -1.1997653 0.287107 2.015767 3.622764	Molybdopterin synthase intermediate is an organic heterotricyclic compound consisting of a pyran ring fused to a pteridine ring system. It is an organic heterotricyclic compound, an organonitrogen heterocyclic compound and an oxacycle.
25202390	4.9364414 13.7633505 1.3725338 -0.03722444 1.4328823 -18.581947 1.299702 7.9868298 13.68337 3.7071488 5.345363 -8.501709 -5.931305 14.662338 3.0914192 -3.8785994 6.1147294 -2.862715 -25.755106 12.620372 -9.403301 -15.226583 -12.525057 -5.2382708 -11.306278 1.2961102 0.037546918 10.267608 -1.87209 -9.211301 -0.29916772 -0.87645596 3.9787316 9.721911 17.396173 2.7726698 0.37795496 9.925366 -2.4864936 -2.196047 -9.333836 4.947945 0.15985666 -4.7882466 -7.102564 2.4303687 3.6654608 2.8547168 0.36603206 8.698846 12.709873 -5.7980356 8.625897 4.425261 12.56488 -4.71214 -3.606213 -0.33120984 -8.81248 -3.3516736 3.837487 -4.484641 2.814301 7.308288 -5.0681114 0.14998081 2.960023 5.497807 3.230462 -6.332304 2.326745 5.5448217 -11.348796 4.0529275 0.29746643 -3.47112 -16.091066 10.834412 3.611743 4.4232655 -5.7343516 -10.37641 -0.56637657 2.768925 -1.1282002 -1.8815954 13.015783 4.6409726 9.275298 -6.9186764 -2.3700778 0.4378559 2.021446 1.2942481 -6.1385508 0.2831239 11.163891 0.4232382 2.458811 -2.4865623 6.1244283 0.96219367 -14.726838 -1.5736256 7.3575196 0.657963 2.023382 -3.097252 2.753096 9.523058 -10.017266 0.15479872 1.640901 -1.5178301 15.868762 -4.759701 -2.255021 -0.5291221 11.334054 7.172288 12.772938 0.43000996 -19.334581 -3.3654695 8.1042385 -19.497404 18.094515 9.303975 -5.194783 12.038476 4.4215307 3.3019266 -15.517369 13.992711 23.182816 3.5894446 12.842147 0.06825665 14.934231 16.34266 -1.8605313 -2.531103 0.63705486 6.385752 23.199318 -7.010896 -4.9188323 20.19653 -13.275371 1.6913793 11.645298 4.9144278 -19.407219 -1.4344114 -0.98764235 5.465569 17.36843 12.58174 14.248032 -6.5823665 -13.1872835 1.3720504 -17.579401 -2.3173568 5.088067 -8.590122 25.429974 7.723126 -13.064147 -2.3929305 7.9984007 9.381597 9.990802 -5.8190975 -2.1260402 -2.5718389 15.753257 10.17334 5.391595 3.7274427 -6.7307744 3.0197544 -7.4823837 -1.2620213 3.6238055 -4.92963 2.0859356 -5.021311 1.5574601 -3.1893072 8.3616905 8.161943 1.9137044 1.4714382 -4.7557592 7.2340603 1.7127926 -3.0537407 -4.1107244 1.8564134 -3.3861184 -5.828114 6.786397 12.657706 8.017825 4.1831098 -0.6732234 -3.48451 5.1105084 10.700283 4.2709727 0.017859757 -7.049044 2.4920006 -4.83121 5.701591 -0.011610627 4.077073 5.9006066 -5.797282 -4.7327623 -7.978041 -3.907303 5.413925 -6.566103 -11.984775 -6.3864636 -3.0417504 3.4160035 -2.5867422 0.9168348 6.4212904 2.3505566 1.7521129 -3.9271307 -1.2288965 12.295064 -1.6337415 -7.2006354 -5.529162 0.42414805 -6.297387 -4.816045 -3.2478044 9.130266 -0.15900865 2.8690429 -3.4736307 -1.4612105 -1.7485107 5.239422 5.4889927 -0.7168956 2.4886355 3.778772 9.542171 -0.18457967 -15.465272 -5.8489084 0.61285347 -4.5196824 -3.913811 -0.68168706 0.5792462 1.378071 -4.8803897 4.201615 1.1293213 4.718148 -1.5569834 2.249035 3.981803 4.3201776 -3.8580112 15.983911 10.551467 2.630049 -10.023569 3.358135 4.4445543 3.2969565 -8.131324 -5.211695 0.43673375 8.4387 -11.311701 -4.4458113 -6.0795274 9.018974 0.96016836 2.4660263 -4.925746 17.47055 -5.4360795 3.2147968 -11.982761 -5.2845707 0.42472625 4.578249 6.7216153	DTDP-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion that is the dianion of dTDP-alpha-D-glucose arising from deprotonation of both OH groups of the diphosphate. It has a role as a human metabolite. It is a conjugate base of a dTDP-alpha-D-glucose.
14647097	-0.8372254 3.174793 -0.26440465 -2.776937 -0.90740997 -5.160851 2.0510488 2.6272488 -0.39209843 1.8968995 2.853182 -4.2097263 0.061320137 -0.04714012 -0.5974337 -1.9904318 0.32277682 -1.0957689 -5.089574 3.5313313 -4.237381 -4.8659286 -3.8865614 -3.0886135 -3.0422568 0.8207358 1.6715852 2.5587826 -1.7442205 -3.7577727 -0.6396645 -1.0948575 1.1322345 3.4658275 3.044275 2.921786 -0.06956683 2.9872603 0.74705637 3.631621 -1.3961291 1.297669 -1.5426109 -1.0166781 -5.2034698 1.102843 0.99056953 1.0728884 -1.7534524 2.5615172 4.217732 0.04682149 0.8372083 2.7631636 5.1644697 -0.6899912 1.1181175 0.7641943 -1.2417194 -1.73346 0.5204327 -2.623371 4.3611255 4.01908 -3.617286 3.4915822 2.3207672 1.1670778 1.5196737 0.4919961 0.96072584 2.8840227 -6.4108424 0.99465984 -1.562317 -0.53786826 -4.0868483 -0.011323109 0.3829752 2.001756 -4.37013 -2.6370466 -1.7353863 2.2006047 1.5509772 -2.9761214 1.763571 2.5073786 3.56639 0.7152265 -0.785185 0.5682104 0.6313925 2.8124857 -1.7403067 0.895225 3.261142 -1.6196206 -0.34999877 -0.20159514 2.9726398 2.030534 -3.6231606 -2.392752 -1.4948231 -2.0544546 -1.9207151 0.14584687 0.46446592 4.824702 -4.0038543 -1.9975821 -3.011019 0.9652154 0.8743961 -1.5098591 0.7164749 1.8538339 1.893675 3.1279545 2.0191116 1.048388 -4.271599 -0.9547469 1.2809551 -3.551312 6.671543 5.9842134 -1.3310276 2.6972048 4.481708 2.0961223 -5.1107025 4.331307 4.238612 -0.8983471 0.7456234 -0.05658883 9.11421 0.9968759 -0.7413974 -0.41222584 0.25893137 4.007239 5.957259 -7.187576 -1.1169535 4.4430003 -3.7134643 0.91389906 1.176136 -0.11812283 -5.430854 1.2181643 0.5503385 0.89386326 5.4985156 3.5093944 5.0895596 -1.2230173 -5.346903 0.9292164 -3.6415854 -2.8001437 0.5528846 -3.868458 6.600022 2.708806 -4.7071004 0.27296656 1.1701187 4.317728 2.305283 0.7826245 -0.8788217 -2.512999 8.723659 5.786642 -3.045913 -5.103662 1.5937953 -1.2760365 -3.423225 1.6712282 3.2200675 1.7969606 -1.5867984 0.32623887 2.3371348 1.2671356 4.473176 5.216967 2.294004 -3.1420734 -1.0078162 1.3324549 2.5937877 1.1421584 -0.090444446 -0.723204 -4.630343 -1.6401689 2.4439454 4.034896 0.07069525 -0.4041689 2.3650453 1.6209414 3.1071362 3.821197 0.4994524 0.27260125 -0.17845958 -0.85731786 1.327444 1.6717228 -3.8425415 0.80766433 4.580892 0.33466575 -1.6968626 1.8278109 -2.9941537 2.8267772 -4.611631 -0.42922005 -2.1225986 2.2364442 -3.2028408 2.0404367 0.11994164 2.0347903 -4.303052 -1.2885423 1.0066116 1.0017406 2.175316 -0.99808216 -2.0898604 -0.29126906 1.6308061 1.3318902 -0.12971348 -1.399468 2.1131322 -2.7295291 -0.9938381 -0.81377053 -2.1470997 0.18557832 3.3305845 1.3670212 0.30997816 2.7039623 -0.8877835 0.29179192 2.6135283 -3.1460867 0.8155824 0.76247543 0.3003835 -3.0919764 -0.92017937 -0.9861948 1.6526041 0.15685947 2.9059625 0.7638445 3.100566 -3.1987286 -0.96274865 1.3343734 2.989506 0.7664002 4.266656 0.7386255 -0.8135422 -1.8494252 -0.3648082 0.1355317 -1.9903922 -0.46323866 -0.9717885 0.41120088 3.7849617 -1.991099 0.81659704 -0.12515518 1.7516686 -0.09978019 5.6097593 -2.666905 2.8220563 -3.0479906 -1.2331161 -4.011727 -1.4449599 0.8723415 4.065166 1.7517796	N-acetyl-L-phosphinothricin is an N-acetyl-L-amino acid derived from L-phosphinothricin. It is a N-acetylphosphinothricin and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-phosphinothricin(2-).
86289225	-3.9508803 25.369204 8.21403 -5.2908998 -2.3471315 -44.873875 1.673711 2.1244798 22.044296 9.184545 2.3888054 -11.057151 -22.304546 13.579574 7.6296897 -2.8055766 12.697868 -14.0794115 -56.00444 28.020079 -16.938414 -34.767033 -27.019455 -13.236767 -19.615938 7.6143236 6.2194858 17.641052 1.3508959 -14.29611 7.566947 -9.270869 3.2293258 20.889381 38.696106 2.4473372 -10.596693 26.195555 -0.7897789 -0.04729867 -25.185175 9.700833 -3.153079 -2.387206 -11.274571 -1.0377364 -2.9378016 17.183683 -6.695928 43.72087 17.795523 -7.0070887 20.08886 4.44245 28.27182 2.1754155 -4.2673125 23.799694 -10.096958 -8.85369 9.74151 -18.62411 7.769735 22.572874 -13.725909 -2.7159986 14.955547 8.361033 0.49338704 -11.786269 0.0073336503 13.184542 -23.968594 8.989295 -0.11597952 -10.040178 -33.88772 27.424078 1.1248852 10.059026 -23.215994 -16.183556 -8.485863 8.184212 13.820632 -9.342225 21.404488 8.854308 25.442127 -7.0818877 -1.7105519 -4.1088963 -2.766074 6.1422067 -5.606365 -3.579737 16.94589 2.934552 -0.16853389 -5.7292137 24.159702 -0.8674952 -29.922525 -5.7977285 18.904226 6.4860525 -4.6639442 6.456304 3.26755 13.702713 -17.510538 8.371246 5.0802774 -3.6037357 35.394863 -19.636822 -13.725074 11.120677 23.049227 17.047197 17.41848 10.778273 -32.520805 -6.358405 14.263562 -41.094093 34.88508 23.97325 -26.439291 18.362076 2.8417873 9.389043 -30.725246 35.81797 50.122593 6.44076 10.592241 -5.0675817 40.578022 28.498848 -17.253508 -2.2447522 6.9312263 13.591204 47.558037 -24.839573 -16.379759 38.823402 -27.41925 5.028431 17.62439 12.225643 -24.37269 7.9223585 0.25099477 15.6328335 44.776432 27.599392 41.3375 -11.570536 -37.95593 -0.8077351 -22.526834 -1.9760559 11.8547945 -7.091943 62.407063 12.8743725 -24.266386 1.3296509 16.79687 24.151873 19.171806 -9.100017 -9.200216 1.8649155 36.267616 31.577627 -9.908949 -6.579922 -22.377766 0.1637417 -24.93217 3.0908196 7.751054 -3.8895667 8.268083 -13.372936 11.75092 0.7479064 17.272957 17.11936 6.5031013 11.241228 2.0518131 17.25768 10.374528 4.009578 4.2533937 3.6374986 -0.02420567 -1.6018345 16.02411 31.148045 15.772503 -1.7552826 -3.4267902 -1.4204705 0.4769823 19.151363 8.753722 -5.251362 -16.764324 -8.309864 -8.356477 17.169466 -6.4530635 0.8613538 14.668145 -10.123697 -4.567848 -2.7037625 -1.5221221 24.959087 -17.464739 -21.942202 -20.92698 11.491734 5.5727386 12.346567 1.1918497 8.70814 3.3198407 1.6598022 -0.43048137 0.30613488 25.0891 0.7073456 -31.236917 -17.617395 -4.549866 -2.1728868 -1.4303272 -4.953419 24.40734 1.1035966 -0.9392143 -13.992038 -6.3035493 -3.541293 13.220755 7.320409 -11.603024 14.074353 13.451873 14.366436 2.3911874 -33.980957 -11.695974 9.97267 -14.983433 -15.162292 7.2925353 -2.5589578 9.29937 -10.22836 17.14131 8.6260395 21.827095 -9.235683 3.0927312 4.534688 -1.6254084 -2.2737684 36.780193 34.3888 -5.488989 -18.862883 12.157463 13.12416 1.8639708 -6.415183 3.4745624 1.696196 24.306883 -21.231436 -15.537181 -5.8665795 26.690048 4.761499 12.7283325 -18.748331 41.666466 -9.004523 6.359978 -37.054905 -8.670706 -9.698595 20.37883 12.207782	Beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo is a branched oligosaccharide phosphate comprising a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the galE mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino pentasaccharide.
71464596	3.2649603 8.212231 2.3105922 -7.1930084 0.54585207 -9.331989 -6.5256577 1.4971057 -11.723107 7.844491 15.0881195 -9.687056 4.0756655 3.5982077 1.5660403 -4.324112 2.1635141 5.5130844 -17.234013 3.8762991 -3.7020025 -5.8996673 1.7014971 -10.483821 -7.023102 6.7364635 2.0114663 15.51762 -5.5714846 -10.040359 -0.3178412 -9.625356 -6.560263 4.7202177 14.465134 10.10888 -1.7081327 14.648693 0.25328064 9.773224 -0.93944496 -9.973673 -4.015839 -1.8460426 -12.965124 3.3191864 1.6165632 1.0698142 -2.1931353 5.4207535 11.550965 5.9484673 10.178521 4.210001 6.413248 -7.348997 1.3322743 1.3418827 -1.1412516 -6.3630576 1.071969 -13.120726 2.102356 14.003367 2.3164854 2.9727423 3.9875984 -0.71012086 6.188552 -11.284068 3.7233334 0.52250546 -7.631957 4.020268 -1.9021363 5.129172 -6.7078505 8.933871 4.891614 6.25582 -6.1974626 0.4120181 1.5487454 12.180852 3.984874 -3.25452 1.1272428 1.8808569 13.174942 -7.154082 0.1640668 3.4346898 8.7271385 -2.756852 -3.897704 1.9700533 1.2570826 1.2727956 2.4005895 4.2427645 6.1789436 0.923066 -5.5308156 -3.1595516 -12.165383 4.717644 -2.293495 -1.2580487 5.39095 11.3041115 -8.408149 -0.5505575 -15.599632 -5.0091405 1.6841048 6.311365 -6.9346185 9.756499 7.6603765 9.129631 16.843466 -0.78885686 1.4571899 0.30082557 8.469179 -24.826805 14.24626 20.073078 -5.6350307 12.440689 13.337565 -8.980799 -7.2665277 3.9140842 9.315071 -3.61049 3.2520902 0.050135937 17.010792 4.038975 -6.191071 0.2753446 2.1425552 5.815046 13.961327 -18.36454 -1.4932482 11.781826 -8.9153805 -0.650485 0.50020325 -2.1334815 -16.263376 2.7386122 -3.5357904 4.0831685 1.6770281 11.184813 18.612373 -3.6078107 -12.8017645 9.261634 -2.08976 -9.163094 10.920235 -1.5850304 4.268052 13.116355 -3.4438431 8.739235 2.8931785 12.421458 0.30937195 6.757892 0.07743314 3.3085535 18.48203 5.0883093 -9.873841 -10.74736 2.9024413 3.1272578 -7.383125 -3.483478 9.382289 2.6689975 -9.722224 1.4543903 5.965504 9.669575 7.496879 17.228691 1.2101717 -3.0960453 2.3869653 5.027424 6.8542786 6.8903246 6.4366755 2.4498193 -2.6998744 0.77977365 3.1007793 -0.47419238 6.6869974 -4.2083077 2.2145348 -5.2239027 5.6584196 0.043440342 -4.5390034 1.8673302 6.8057775 -8.988187 1.6888312 -2.0489035 -0.6327527 -6.1257577 9.037153 -5.096613 -4.1362076 12.424084 -6.733967 4.5329895 -20.57166 3.5547473 -9.842876 -0.32870546 -5.531549 6.4105988 9.425549 4.86969 -2.8523595 -9.13437 7.489699 0.6589389 13.929263 -3.663053 -10.884403 -6.033333 -2.1942918 0.28911263 3.635464 -4.1927314 3.114894 4.2649226 -3.8429909 1.65024 -5.5759463 11.728455 9.979673 5.8119264 -1.4518228 2.6851077 3.296091 -5.1728315 12.3624525 -3.1968856 -8.677091 -6.0093746 7.6480856 -7.582431 -2.4413657 -6.9644275 6.3966064 4.476043 7.066376 -6.0131664 11.444206 -3.2255273 -6.6715846 -2.1193624 2.1382053 6.1231856 2.196649 13.40831 -0.94907165 -0.56137073 7.4305353 -8.341431 -8.446442 5.311682 -4.7300835 3.2643278 9.304004 9.185256 4.5204215 -6.476877 6.4835644 4.7174253 9.770222 4.2606015 7.8760114 -5.209426 5.0391016 -8.048405 -0.06697838 4.56461 3.1450028 4.2175198	3-hydroxyarachidonoylcarnitine is an O-acylcarnitine having 3-hydroxyarachidonoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
5288051	-3.3610682 4.961679 0.41312087 -0.42799744 -0.982151 -15.265589 0.26857582 0.5133261 8.868853 4.665418 -0.98815763 -4.087546 -5.688012 4.628347 4.43439 -1.8169401 4.430434 -6.869991 -16.580883 9.4764 -4.9588456 -13.482149 -8.213973 -4.843534 -5.3244486 1.3181964 3.202872 4.9266977 0.62512535 -5.684161 2.0341792 -2.6125684 2.7193255 7.1730056 11.077909 2.1643174 -2.7009974 7.6404567 1.8151133 2.0145507 -7.847741 4.793412 0.3366042 0.0949519 -1.5218256 -1.2001173 -0.0091947615 3.628439 -2.3388526 15.178616 7.6187835 -2.2133806 8.5792 2.5077887 11.306151 0.46295017 -3.7275343 6.7097244 -2.1333017 -1.6210446 4.6707788 -6.832967 0.29106754 4.904644 -6.2501826 1.3411233 4.5592737 4.8940353 -0.97843957 -4.3457456 2.332151 3.0274992 -8.745516 1.5977857 -0.8221201 -6.0973988 -12.960549 8.136264 2.1497488 3.7900627 -6.9774966 -5.805735 -2.9761958 2.8177223 5.1108513 -3.5537453 5.084474 1.9161967 7.4882236 -2.2305412 -0.77576876 0.5705096 -0.38309088 4.4116096 -1.771893 -2.9558494 6.5872917 1.4202216 -2.1864192 -3.108119 6.6322217 -2.291828 -11.416038 -0.80793524 7.1336226 1.6822975 -2.1301532 0.5222483 0.3285682 2.5836482 -5.410589 4.2334175 1.2257643 -1.4876941 10.482509 -7.3470535 -1.797182 5.033224 7.9786677 7.275235 7.1579204 1.4087881 -8.164467 -4.4306808 6.140554 -13.088551 13.175701 6.9674463 -9.4144535 6.2478843 2.2901976 5.930907 -11.171761 12.422254 16.720053 3.7182639 2.7258995 -3.045936 13.895475 11.439111 -5.5362787 -0.79000217 1.6446548 3.8803358 17.008146 -8.343924 -5.4486923 10.876533 -9.252043 1.3325957 6.2625914 1.1621922 -8.934499 3.807993 1.5537877 2.6054378 15.344741 6.553345 13.890925 -3.5904987 -14.499041 0.49828696 -6.3375 -0.41061753 4.9186997 -3.1569016 20.267618 5.919838 -10.783704 -1.0128672 6.053848 8.031722 7.8842916 -0.346134 -1.9979718 0.30529225 10.847156 11.343274 -2.3726802 -1.1360447 -5.3642 0.78134143 -9.003556 -0.11682008 1.3040594 -2.8980541 -0.5604533 -4.4915276 3.3496706 0.26867896 5.6369123 3.4918027 2.4746907 5.303142 -0.28538495 4.49017 3.1718047 0.7269628 2.1419961 1.8757702 -1.0106338 -3.1862946 3.386056 10.772646 2.4209228 -0.5575694 1.1084123 -0.7599399 1.7344557 6.4421787 1.6117246 -0.575096 -4.3656316 -2.9447808 -2.3049474 5.84026 -3.4860466 -0.98114383 4.4868917 -5.7266607 -1.8314599 -0.212989 -3.6297622 8.401813 -4.420277 -7.229492 -6.838249 4.139569 2.169307 3.4894528 1.3002096 3.6597893 1.802425 0.12630707 -1.3044375 0.68481606 6.7231526 -0.667028 -9.9851265 -5.1617785 -3.255785 -1.7567644 -2.1323915 -1.041458 5.890264 -0.32534766 1.7276618 -3.998065 -3.7191048 -3.109598 4.0912776 3.6698878 -5.077627 4.9963865 3.630679 5.0821753 2.1992176 -11.250846 -2.8722446 3.0365772 -5.256652 -5.19454 0.64066076 -1.8670896 -1.2695119 -3.0828862 5.368797 3.98675 7.1957016 -1.422375 1.5750695 0.52339053 1.0079691 3.5229254 10.355393 8.43662 -0.97947866 -3.3554876 5.0978613 4.918148 -2.734564 -0.501526 3.4396634 1.7127182 8.280316 -8.088729 -4.2551084 -1.9024475 8.438227 3.1586585 4.7370834 -6.0485497 13.743976 -1.48647 1.7493565 -13.386221 0.07516888 -4.153683 6.7136636 4.8249288	Beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It is an amino disaccharide and a monocarboxylic acid. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc(1-).
25201457	-3.5652564 2.8703318 -1.6128509 -2.5281432 -0.2896884 -7.8644986 -6.23935 2.2787104 -0.50385934 1.1936029 8.6784525 -9.354965 0.4654693 12.646238 7.067894 -0.92183644 4.264516 0.41462478 -11.890393 5.207288 -4.2278395 -5.345047 1.5114675 -5.410688 0.8387557 -0.28668886 -2.4267955 7.6601453 -3.0946224 -3.136056 -0.43543342 -0.74724126 4.8284445 3.9939718 0.4902036 5.5798063 -0.6005114 2.240031 1.5495212 -1.6290588 -0.9187882 1.29078 -1.8357873 -7.697103 3.8117852 -2.6302052 9.113905 -5.008551 2.327826 6.5607305 6.626115 -0.7788829 2.9848163 4.98607 -1.3336157 1.8891871 -6.573665 -4.6756015 -3.391234 -0.62058204 -3.9613004 -2.852026 -3.421559 0.33466187 -0.05109664 -0.91203845 2.2789989 2.4540262 -1.8369238 4.874857 4.652968 -1.9979113 -0.27711755 0.6235607 -3.3324656 -4.1599603 -7.3459606 11.229654 9.059355 8.13962 0.8617992 -5.727729 0.65412426 -0.24696967 1.7517284 -0.85781616 -0.9931207 -2.3381948 10.760011 -4.4086103 -2.2408373 -7.0945406 -0.59919715 -1.5896095 2.747354 1.4072411 2.080739 0.020164326 -4.251519 1.1725818 -0.8356161 -8.057034 -7.344046 -3.0425406 5.0484343 1.358554 -0.09597102 -4.533292 3.2162166 -0.70004123 -4.990696 -1.9490118 -3.1242762 -0.7950248 8.494936 -3.1606512 0.77709687 -2.230496 3.298953 7.006439 5.588186 -0.39825064 -5.380898 -2.896396 8.535256 -6.9112515 4.785291 6.2437367 -4.673494 1.4269499 2.5842218 1.1551849 -8.513288 -0.17649192 11.03175 7.0699205 -1.9045281 -4.9497867 4.1414123 8.192637 -3.9356976 -2.328087 -3.2098417 4.7117147 10.757344 -7.3845253 -2.0242298 0.73853076 -5.792956 0.38405 9.532483 -3.566619 -14.708597 2.8190823 -3.6731977 3.003259 6.4077997 0.5476736 -0.8205721 -7.7449784 -2.088861 0.5627998 -2.298393 -2.4972508 11.603852 -3.7585216 10.159754 4.536662 -2.095625 -3.9260638 0.8080896 2.0944855 6.448477 -3.427668 2.3905327 -1.7426199 5.526657 1.4127008 -3.4641972 3.1817672 4.1317863 -2.5341961 -9.131436 -3.9665256 2.6606066 -2.188063 -6.5457325 4.9763594 0.11524933 0.9658355 4.2888927 -1.5525082 1.3229668 1.100928 -7.48391 -1.4269235 3.976464 -2.977601 -2.046872 -2.407812 1.452986 -8.211444 2.1493344 3.0158808 -1.041936 0.3825229 -1.6219879 -2.3449113 4.963951 1.9006441 -2.4497676 7.2592564 1.0125712 0.21741717 4.7391105 0.5000454 -0.8987231 6.090028 -0.6684944 -3.372499 2.3912137 -9.152897 -6.0275044 -2.1125154 -5.934821 -0.9106887 9.172991 -4.4306483 2.2432687 -7.010506 3.2977972 9.878029 3.898367 -2.7557025 -4.267272 -1.2253739 -2.9698684 1.0738356 1.0717912 -2.4084828 0.8841182 -7.471038 -6.084293 0.13324414 2.2388442 -2.6720638 5.016649 -0.29046932 -2.9980288 1.6247332 1.143039 5.982546 5.689193 0.78555393 -4.161072 -1.0700939 2.4936092 -5.243179 1.4477865 -7.493559 0.39404726 -5.58526 -5.5359445 5.6871448 -7.837218 -0.080807954 -1.546468 0.8787937 0.3064008 5.17587 3.9324067 -2.9675608 0.10274734 11.343956 10.478987 -1.840421 5.5335355 5.3319325 3.2578542 -0.7268116 -9.40033 -7.620654 -5.389513 7.5746164 7.057024 -5.1302004 3.6773655 -0.43024856 7.3629847 2.2309923 0.34786227 1.5581489 6.8706794 -3.4947073 4.001779 -3.7901196 1.6907656 -1.9186645 2.157042 4.987301	Peonidin(1-) is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of peonidin; major species at pH 7.3. It is a conjugate base of a peonidin.
122706396	0.5654104 1.0075008 2.3166962 -3.1119063 0.8085209 -4.762543 -1.1470585 1.5722934 -2.6205208 2.6640055 3.5866945 -4.6014752 0.19892813 -1.0785673 -0.90790266 -1.6378123 -2.514083 0.0626398 -3.2546222 0.7470155 -5.2978406 -3.2313745 -3.420008 -6.5582314 -0.90015537 4.730107 1.1794816 3.790712 -1.894342 -3.8057334 -1.1596298 -3.969877 -0.54254794 3.9883494 3.672474 1.6931914 -3.3605602 4.71366 0.5807195 5.100321 -1.1910121 -5.063753 0.3827072 1.48702 -3.8492258 0.49113965 0.3908809 0.92489094 -1.5135316 2.9169421 4.6032577 -0.18869045 2.8360262 2.9098396 3.3064592 -2.4671576 2.2099285 -0.343705 -1.0221567 -0.57564753 -1.2020789 -3.8518143 1.2927953 5.128008 -0.6058538 0.89831394 -0.11984858 -0.20686837 -0.0872037 -0.6700476 0.32145163 1.0217333 -2.6981091 0.3180785 -2.3975155 -0.16112104 -2.0602145 -0.4597519 -0.853687 1.2750958 -3.5926447 -1.0809207 -0.6050599 2.9243522 1.3947858 -2.1266496 0.61216563 2.63766 1.1566781 1.0696629 -0.24018948 3.3090076 0.81763524 0.6403803 -2.047623 0.019047573 -0.35893214 -0.7629477 0.38957188 1.7555162 1.4220359 2.6496081 -1.2447305 -0.5205272 -2.6738188 0.2080437 0.68696505 0.17773418 0.29374164 3.9621792 -1.8473592 -0.46562713 -3.5305357 0.3410913 1.0293015 -1.7391803 0.9822052 0.5418127 4.0542817 2.9313087 3.8977952 1.5315481 -2.8305843 -1.0293047 0.8254718 -4.476074 4.70291 4.428997 -0.06535616 0.60991883 4.9087167 -1.171252 -2.5322583 2.8472507 1.0309281 -0.097375184 1.1074511 0.31123298 6.0717936 -0.40341932 -1.7226512 -0.18471022 1.7756109 4.9276757 5.616841 -3.790129 -0.21473196 4.2242785 -2.5909986 1.1693544 -0.3475465 1.4402053 -3.7002661 -0.0045176 -0.4307053 -0.15426925 1.8546137 3.084313 4.335006 -0.368893 -5.241962 2.0156777 -1.2050457 -4.5268526 1.9807616 -2.6881657 2.6440172 3.727152 -3.6507094 3.3294654 0.11277643 3.2216694 -0.867231 -0.28903165 0.6491289 -1.8585168 6.1205626 2.6414566 -3.762027 -7.183986 3.5150418 0.6337885 -1.7103345 0.46855387 2.650271 0.8011072 -3.0698197 -0.6538614 2.8289857 4.2271013 3.4514341 5.8803663 -1.1501906 -1.9475946 -3.5930104 1.4129945 -0.930372 1.9219368 2.8817973 -0.37790006 -3.999055 -0.7437089 1.1650138 2.5185554 -0.9185759 -2.1335204 1.7038693 0.34688276 1.4939584 1.1336958 -2.3505254 -0.5031606 0.657063 -1.8776357 1.851115 0.7524233 -4.1564007 -0.4916422 2.5853035 -0.5394782 -0.4266153 2.8767974 -1.8191642 1.4844722 -8.053362 0.036919575 -1.3722161 -0.74082845 -3.4898875 3.7140005 -0.22335596 2.630746 -3.566267 -1.9934254 2.0387878 -0.21679385 3.9891582 -0.34987235 0.2952533 1.5927866 2.196913 0.31183124 0.9756999 -1.883115 1.1206762 -1.2306646 1.0367303 -0.14573537 -3.467547 2.4698775 3.2411664 0.43502793 -0.31660897 2.3179355 -0.4619051 -0.4554229 3.4835167 -5.7990317 -0.34184018 -1.0266142 1.8887622 -2.1720662 -1.0554526 -2.5731149 2.1092288 1.666116 2.976521 -0.94820505 6.2101336 -0.72137314 -1.9815882 -0.982586 3.1447482 3.8264227 3.4338295 0.9468021 0.5898685 -1.1998279 -0.3659551 -3.546402 -2.0843604 -1.5696626 -3.3691568 -0.47026134 4.3146095 1.3116899 0.2218135 0.6389454 2.814994 1.3114716 6.9797277 2.2452815 2.1892352 -2.1254992 0.2313868 -3.5633378 0.32374847 0.277517 3.5939684 1.0386909	L-trihomomethionine zwitterion is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-trihomomethionine; major species at pH 7.3. It is a trihomomethionine zwitterion and a L-polyhomomethionine zwitterion. It is a tautomer of a L-trihomomethionine.
14647413	-5.4154453 13.976234 6.8616343 -3.6656091 -3.4441843 -34.88666 3.0932777 -1.2492373 18.051025 8.260029 2.2458625 -9.105056 -15.13559 8.1527815 6.9273825 -2.389941 10.131428 -14.375549 -39.94253 20.608418 -10.85016 -29.478266 -20.445593 -10.241334 -12.946085 4.776015 7.62371 12.420136 1.9829867 -12.611851 5.603605 -7.5796123 3.3204293 16.919195 27.39774 3.116831 -9.79408 18.397417 2.1512227 1.3345387 -19.022757 8.957774 0.31628507 0.4604038 -6.9790435 0.1259623 -1.8742466 13.932842 -6.01211 34.821926 14.961842 -4.901447 17.261185 5.536517 23.701431 2.091806 -4.2693853 20.78522 -5.967524 -5.46191 10.690571 -14.186846 4.4531317 14.322226 -12.515469 -0.90691566 11.632337 6.271703 -0.8782834 -11.523278 1.5854897 8.708332 -20.392464 5.1999125 -0.6260705 -9.9812355 -27.508736 18.400341 1.1213592 5.813615 -18.000147 -14.15015 -9.058061 6.501898 11.511788 -7.3282146 15.104251 5.9353223 16.631027 -3.4184449 -1.1521391 -1.2943813 -1.0884473 8.688373 -3.3552938 -2.128385 14.839343 3.8111916 -3.8835971 -7.1508155 18.10815 -2.4589922 -24.750463 -4.279286 14.891434 4.598358 -6.417951 4.609715 1.9902648 11.309053 -13.08118 7.6205277 3.9178169 -3.2571237 26.081356 -16.793943 -8.378774 11.229355 17.959772 14.603262 13.138111 6.8345227 -20.29015 -6.4984603 13.900568 -30.449726 26.74183 18.069027 -20.515036 14.593119 0.44401354 11.30783 -26.55908 28.85433 37.4967 4.3880672 6.25274 -5.1810584 33.482513 22.764515 -13.5779505 -1.524886 5.6813927 10.215058 37.33253 -18.743757 -13.435591 28.304707 -19.761724 2.8771658 10.589585 9.050593 -19.961311 7.759598 4.1487174 8.756713 33.068275 19.028082 34.204002 -8.513398 -31.868755 -0.8894168 -16.596136 -1.9543701 7.981067 -5.6290045 47.623173 12.19483 -21.091665 1.285883 12.745416 19.177544 16.273354 -4.82311 -7.219924 1.4087992 29.123371 26.86654 -7.648463 -5.127858 -17.082355 1.2184154 -19.09764 4.4362264 3.393284 -3.4722643 3.3111472 -10.947578 8.858808 -0.029970288 14.271573 10.667843 6.1751237 8.402998 2.7068083 13.467029 8.001475 3.2780302 5.3135176 2.9729075 0.54978824 -0.22450994 10.188519 22.651451 9.8620615 -2.3193574 -0.0016175807 -0.81278604 1.0382023 13.221496 6.8233647 -3.8388834 -12.000622 -4.963073 -5.67523 14.309689 -6.328657 -1.3888385 11.064782 -8.410639 -2.103652 1.2738547 -3.748293 19.203306 -12.196682 -14.830937 -15.89012 9.918088 3.7014966 11.667397 1.2074122 5.4297514 2.3393009 1.4211106 -0.9252372 0.4772129 16.22733 -0.049685884 -25.985231 -14.005894 -3.1115527 -0.6355696 -1.620635 -4.7150335 15.272755 1.7507566 0.72182006 -10.4239 -6.8934035 -2.261486 9.597415 6.355391 -10.501613 10.988197 9.504523 11.795957 2.3512754 -23.206934 -9.638852 6.4247036 -11.199136 -12.847488 4.325579 -1.5789962 3.281193 -6.372557 12.833212 9.611271 19.455187 -7.0421057 3.1313937 2.2853086 -0.69919926 3.1008635 26.887629 24.57011 -4.619626 -11.535057 10.594323 10.970922 -1.4566822 -1.3967519 5.2139482 1.4445496 17.917877 -15.241051 -10.82647 -4.0194545 21.086773 4.7860575 12.916077 -14.592331 32.96827 -5.7003646 4.660929 -30.592089 -5.516133 -7.0464816 16.366919 9.259215	Beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp is a branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
5257127	0.4183097 0.48186505 1.3758423 -1.6857194 -0.30236465 -1.8820003 -0.5515903 1.2185293 -0.5580565 1.1734712 1.7221338 -0.7844273 -0.1845616 -1.2719722 -0.97171116 -1.6662581 -0.8705173 -0.17936392 -0.7869552 0.34380803 -2.4673972 -1.4818234 -1.9151973 -1.6942713 -0.011919379 1.4253874 0.8345646 0.87158847 -0.36252886 -1.4869773 -1.1009839 -2.7241075 -0.11834325 1.3037796 1.2044116 0.6828745 -0.13485573 2.02562 0.6130963 2.1469948 -1.3280156 -2.072364 -0.057661306 0.05848783 -1.2859151 1.1746407 0.6533916 0.10963616 -0.9313732 0.97876847 2.385538 -0.18461153 1.7590827 1.5728083 1.0203259 -0.3566273 1.3180873 -0.82839245 -0.925537 0.049631625 0.7252009 -0.41962063 0.26869476 0.2855351 -0.56031525 0.49460974 0.47028494 -0.4750883 0.8907283 -0.53282887 0.6815866 0.98474556 -1.1758789 -0.979317 -1.4988806 -0.35135034 -1.1081944 -0.37008056 -0.3151751 1.1565335 -0.8227797 -2.0354624 -0.660084 0.51753604 0.64756924 -0.73362803 0.26941633 2.056233 -0.4779594 1.1271173 -0.4554351 1.2105362 -0.39586377 0.45019352 -1.6591797 0.3190354 0.2530733 -0.04005321 -0.30458978 -0.7782614 0.73653525 0.054344922 -0.948876 -1.0425147 -1.2742901 -0.40077254 0.058339648 -1.2882535 0.51902026 0.63777447 -0.98021007 -0.8251449 -1.0100192 0.7354933 1.5072029 0.021306396 1.0202209 -0.7661519 0.8717857 0.28704017 2.3621871 -0.81031924 -1.4731026 -0.9926106 -0.25550076 -1.6912359 1.3986956 1.2925845 0.32425842 0.11936963 1.2974154 -0.3000231 -0.82030076 0.43260473 0.46980807 0.78261775 0.90797275 -0.35243297 3.309935 0.026593879 -0.26417923 -0.46294194 0.51433766 2.0301046 1.7768418 -1.3845973 0.6713501 1.6731485 -0.29230514 0.6339999 0.48050684 1.0192503 -1.9834225 -1.3269116 0.4419208 0.35772228 2.2262785 0.75546825 1.2884091 0.22567028 -2.545804 0.73568976 -0.44249427 -1.500416 0.55790746 -2.4482412 1.0324544 0.81590617 -2.1349785 1.6638457 0.21282728 0.9242737 0.48318592 -0.14212465 0.7426637 -0.65558285 1.6001985 1.246067 0.23754969 -2.2540662 1.8480663 0.32168207 -0.60314626 0.52006054 0.4513264 -0.65135044 -1.123263 0.5738131 0.9108727 1.6493399 2.092364 2.8053093 -0.5243642 0.2661072 -2.6344166 0.7487533 0.48493874 1.1497704 0.7449902 -0.1388591 -2.584404 -0.14061657 0.8301674 2.020032 -0.8150507 -0.47321564 0.96815604 0.93221575 0.5962753 1.5927173 -0.736981 -0.3862176 -0.34206498 -0.9245224 0.57928807 -0.73372906 -1.8563025 -1.1643627 0.86888504 0.4215691 0.27675572 0.9604922 -0.88683826 1.3414117 -1.7359786 -0.7677777 -0.018117093 0.18480632 -1.9441805 0.3375256 -0.60970646 0.5960171 -1.3246734 -0.28259104 1.243068 -0.036918998 2.09298 -0.6397178 0.16792953 1.2296983 1.6631668 0.6419307 -0.60557544 -0.612825 0.9871046 -1.4279747 -0.68680274 1.5136455 -1.5786613 0.30181366 1.9625952 0.40997332 -0.47301844 0.6416382 0.33049455 -0.08738715 1.1204805 -2.0801556 0.7834982 -0.8225856 1.355368 -0.7555493 0.7586061 -0.7114586 0.2890932 0.75461483 0.17015211 0.1199967 1.9260528 -0.12573682 -1.0026844 1.1764814 2.1951745 1.480108 1.4238367 -0.70164394 1.0658203 -0.63451093 -1.5508978 -0.4496174 -0.45880076 -0.44035083 -1.2285905 -1.169158 1.8617008 -0.55559987 0.12854296 -0.030919168 0.87511516 -0.3503127 3.359372 0.23160279 1.0033901 -1.1634241 -0.26606983 -2.0616207 -0.6427465 -0.31680116 2.0003207 0.62415963	Glycine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of glycine. It is a tautomer of a glycine.
6992112	0.27622214 1.3183203 1.4595019 -4.3783307 -2.3321722 -4.9376373 0.120577835 1.1065909 -1.572779 0.2906347 3.6462781 -3.2364926 0.3215602 -1.8938935 -1.7712321 -2.1308072 -2.843627 -0.64115393 -2.1844542 1.345364 -5.5171094 -2.9999032 -2.24532 -3.205913 -1.7755235 0.936614 2.4409864 1.8262928 -0.923091 -3.1715841 0.38793546 -3.9449558 -0.91468537 3.3019788 2.8335073 2.0929494 0.09980058 1.3092769 -0.016897384 4.757389 -1.286807 -1.9259185 -1.2794025 -0.68884444 -3.401518 0.15229148 1.2449374 0.77542174 -1.329712 2.825897 4.850293 0.5435844 0.8617593 2.1094232 2.558785 -0.36827168 3.1725535 0.17585501 -1.3243902 -0.34318113 0.06389033 -1.5246443 2.5593367 2.0911467 -3.0427704 2.1295307 2.9235723 1.265525 0.7511081 -0.46496877 -0.023543127 3.455562 -4.0252976 -1.6417372 -3.0729215 -0.36844346 -3.3127964 -1.0707985 -0.10508701 4.196841 -3.0942023 -2.2638779 -1.7700744 2.4213505 2.0965726 -2.9823613 -0.17461358 3.0594661 1.2226454 1.7031496 -1.3064705 0.28173167 -1.5323735 2.1490314 -1.991394 2.293515 0.6516328 0.5725765 -2.440888 0.20573924 1.2729354 -0.087021224 -1.5686585 -1.6110811 -0.7575087 -2.4406252 -1.7304218 -1.3351523 -1.2129381 2.0231268 -2.2229376 -3.7640498 -2.7555723 1.3927746 1.8095819 -0.57354915 1.5627102 1.6057447 1.5797296 1.6481544 2.4906318 -1.0435474 -1.7628075 -0.6330359 1.1367882 -3.4592054 5.2194877 4.7721667 0.16730669 0.06375776 4.7073464 0.15998313 -3.9460764 2.5233223 1.5597644 -0.14344744 -0.43547517 -0.66738063 5.5298123 -0.6269649 -0.6543372 -1.7509995 0.6459141 3.1474822 3.6819336 -4.3066807 0.43226543 2.0775406 -1.4034746 -0.39963266 -0.3352407 0.4131055 -3.6086023 0.4134188 1.1898336 -1.1156116 2.3736956 0.9933442 1.9795535 -1.2419828 -3.6269033 0.7853954 -0.6921248 -3.72534 0.24298775 -4.128861 3.9506838 1.542306 -3.2869864 1.0381871 -1.1993434 3.3375502 0.313354 0.44654262 -0.06291066 -2.434975 4.251621 4.1769166 -3.260174 -6.320804 3.720053 0.35002246 -1.6022782 2.1068246 1.4670949 -0.28684813 -2.189189 1.7118323 1.6718214 3.5016134 3.5284781 4.4644413 0.74498385 -2.2726614 -2.2019548 -0.28808898 1.3763429 1.4090644 0.98237514 -0.14209631 -2.7701802 -0.25161782 1.200123 3.1818445 -1.3140812 -0.40708956 3.1428895 1.5151777 1.9813769 2.0561314 0.20866314 -1.6812098 -0.8813245 0.19056417 0.658183 1.7333882 -3.0291686 -0.21032368 1.2831057 1.1097809 0.7122543 1.5379653 -1.9429895 0.9636598 -3.971 -0.10075715 -0.9457657 0.8779448 -3.8054962 2.9244192 0.24523878 2.5840003 -3.8380098 -1.4706348 3.3341885 -0.1508879 2.1755927 -0.66513795 0.060593605 1.2882671 2.2606988 1.7352549 -0.24259448 -1.028405 1.4450061 -1.9162278 -1.5648525 1.2386818 -3.0637708 0.94481003 3.5990508 1.7806748 0.01588301 2.1632476 -1.4052199 0.13792928 2.6365893 -2.011686 2.6483996 0.601828 1.2874955 -1.4292794 -0.27637437 0.06932751 0.595836 1.8070159 1.5151986 1.8373581 3.9783957 -1.3676642 -0.49529147 -0.39128035 1.6900276 2.725465 3.9437292 -1.8503795 1.8624799 0.899661 -2.6034615 -1.2124981 -2.270181 0.65644157 -2.1985278 1.5348992 3.7997222 0.31031123 -0.63381326 0.7110675 1.6832943 -0.85151744 6.186975 0.25956854 2.7878292 -3.914814 -1.9813985 -3.978548 -1.9659795 0.026746675 2.8349824 0.9011165	D-alanyl-D-alanine zwitterion is a dipeptide zwitterion that is the zwitterionic form of D-alanyl-D-alanine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus. It has a role as an Escherichia coli metabolite. It is a tautomer of a D-alanyl-D-alanine.
19150	-2.446782 5.5999236 -4.76765 -3.6954753 -1.7040806 -9.744171 -6.4007564 1.1974041 -2.5798929 3.6161718 3.0566623 -5.364081 0.40095803 2.281622 -0.9589994 -2.7946475 1.8098319 0.20436063 -7.383062 6.0742526 -2.7431674 -5.501649 -4.6838093 -6.3947883 -1.7590435 -1.215894 1.3714013 4.624844 -2.7961862 -8.001053 -0.10008956 -3.3539915 1.8443881 6.217185 2.9510303 4.7431874 -0.08815352 0.9667887 -0.94945973 4.0528545 -4.6240077 6.185962 4.523934 0.42548025 -6.1674623 -2.2019165 6.139164 -2.1300268 -3.7320902 1.0480981 9.443388 0.7588499 2.8206804 2.8154426 0.36932176 -1.2215006 0.5113026 -2.2465012 -2.2605014 -2.2898996 0.121656984 -4.4190574 0.98528224 6.593766 -5.9832473 5.834656 2.4642332 1.8156674 -2.9695604 3.4871588 0.870275 6.629878 -7.6969337 -2.9796271 -4.3018117 -3.5461116 -9.217678 4.1248956 5.241036 8.618801 -2.9912305 -5.767049 0.46828172 4.8288026 0.5306915 -1.031949 4.1870074 2.880767 11.686236 -3.1655908 -5.873245 -3.7922366 -1.127278 7.742791 -4.90907 3.4280663 3.3562384 -1.6338898 -5.949548 0.40801167 3.7364004 -5.5250683 -7.3122916 -3.3540986 3.4744081 -2.7523425 -1.594753 -4.153923 -3.0207038 5.731616 -1.1344954 -4.498961 -9.1357155 -3.2248018 6.6896405 -3.8122036 5.2255898 3.6269479 2.0602062 6.3773975 0.70769393 -3.8552926 -5.7579417 -1.285871 7.473961 -8.409316 11.215164 7.282537 1.3918791 3.9916577 7.8141913 3.8422701 -10.849647 8.025586 10.990398 0.64056784 -0.567718 -1.872385 8.226105 5.281291 -2.2461097 -0.52763045 -0.38338393 3.2572846 13.677934 -9.124306 -3.1744294 8.637654 -6.834015 0.3656838 7.264153 -4.0620766 -9.727641 2.0740259 0.6577575 -1.7916526 7.9089794 3.380635 5.1278033 -9.427327 -7.435148 -0.40280443 -9.866025 -2.978779 1.0407612 -7.3276105 17.745407 5.379762 -5.7095847 -2.863135 -0.5613699 0.23809215 10.962509 2.4630075 0.8143845 -4.806515 9.825837 8.352332 -6.9357185 -1.0539969 5.123565 -0.6947175 -6.771818 -2.9954388 2.9552808 -1.4028881 -4.5825624 3.9913845 -0.22644411 -0.16493098 11.797428 0.9210826 4.3018947 -3.4481323 -4.257245 -0.85631305 4.7210684 2.2432516 0.24123608 -0.8885451 -3.5053563 -10.259593 1.1769786 6.728445 0.739729 0.5685212 5.4913335 -3.1089063 6.1541367 3.6417027 4.8468127 1.9180471 2.9621768 3.6980436 3.905438 5.3472304 -6.026492 0.95302373 2.1499038 -1.1364267 3.9822104 -3.0834 -6.6884155 -0.40583032 -12.034566 -1.0086038 3.0800533 -0.40045947 -5.756005 0.6853094 3.2656314 7.8150997 -1.5109425 -3.3928473 -0.58768773 2.3117614 0.019565284 -1.1656891 -0.76915944 -1.5882293 0.9240363 -4.143022 -3.3460097 -1.0050402 0.63532144 -4.912681 3.67746 0.76710755 -4.3420086 0.41851074 6.8198667 7.619095 -1.5086484 -1.1268351 -4.520764 3.4106584 5.9368696 -4.9027 2.360475 -4.7476482 -2.060918 -5.7465 -6.411844 -1.0353231 -3.7199087 -2.2381256 0.25262514 5.700922 4.4122725 1.9940553 -0.38401186 -0.47975716 3.2446144 9.318894 8.518787 -3.093058 -0.26485473 0.2513971 -3.8562179 -1.9705933 -7.276744 -3.8219304 -2.813094 4.8108387 4.7076206 -2.7181396 3.7984662 2.0716982 3.2026556 -0.66613954 7.2447753 -2.0999534 7.4773097 -1.8641287 2.2752838 -11.177081 1.5341189 2.1676006 2.5816586 5.948374	Cefaloglycin is a cephalosporin antibiotic containing at the 7beta-position of the cephem skeleton an (R)-amino(phenyl)acetamido group. It has a role as an antimicrobial agent. It is a cephalosporin and a beta-lactam antibiotic allergen.
160565	-2.0061269 2.2455852 -0.11230224 -7.386634 0.9611332 -8.054419 -2.8376522 4.662648 -3.4477687 0.18127859 4.8049636 -7.622052 0.86030656 7.8323836 4.870382 -2.8552961 2.7006104 0.5173439 -9.9631815 6.5108523 -5.681044 -6.393001 -2.9443402 -8.181338 1.9161341 1.0645614 0.0071616694 6.0957375 -2.6319356 -2.4935505 0.40417695 -1.8551925 3.8202796 2.2914867 -1.0910995 4.628714 1.393817 3.2340274 0.5566978 1.5809014 -4.2874784 -0.30690995 -0.35645363 -5.346998 1.1063193 -0.98615074 7.3582916 -3.6236799 -1.3504547 6.0699687 7.0505433 2.5250967 2.7963507 6.5732074 -1.0631855 1.5001043 -2.3010159 -2.785103 -3.4648404 -1.045068 -1.6141244 -2.8072507 -1.3720729 1.491985 -1.0803695 2.3841598 1.1126771 -1.4759978 -1.1625198 4.916131 3.4080503 0.2046333 -3.6497588 0.2093581 -5.4495826 -4.1762304 -3.8479366 5.3255663 7.1412454 5.9125423 -0.86367416 -3.1445196 -0.66174424 -1.7276202 2.2091289 -1.6026616 0.98443925 0.50523454 7.8593216 -0.4054203 -2.3878593 -3.7214618 -1.0457684 1.2833071 1.5678523 2.0602372 2.4967597 0.5360209 -5.725523 2.1078038 3.0010648 -4.475192 -7.1757917 -3.700899 0.69740486 0.95859885 0.0024464913 -3.0307379 1.8638906 1.1689084 -2.3928216 -2.5802665 -4.736216 0.44655743 4.2537346 -3.7758567 4.5744615 1.1360645 1.4242378 5.7801576 3.58719 -1.512462 -5.8252873 -1.1935818 6.600869 -6.0365505 4.1429677 5.766779 -2.4259765 -0.5556396 6.281405 0.8681542 -8.670256 2.4967778 9.075618 5.4710875 -1.9584464 -4.461676 7.0018 3.7032273 -3.8710032 -0.19708833 -1.5319347 3.627047 10.918198 -11.086206 -0.88956034 2.378162 -5.5665355 2.6417766 7.178617 -3.8123808 -11.947518 1.379871 -2.9317608 1.6855776 8.039205 1.8825384 0.09387368 -5.0188193 -3.139467 0.35525638 -3.113845 -3.7656682 7.1693273 -5.007715 10.779516 4.4243436 -1.7988349 -2.5321605 1.1239047 1.0736737 7.5569925 -2.7245853 1.71606 -3.031191 7.0622377 -0.07837951 -7.526269 0.03223534 6.642129 -1.0257437 -6.4381776 -1.254812 4.936308 -0.63778806 -5.814124 5.3342996 -0.7528375 1.8021789 6.911575 -0.4262516 -0.10453157 -1.3704239 -6.7919517 -2.8187711 1.745754 0.12742475 0.06851961 -2.1743467 -1.9850202 -9.831193 2.8527513 2.469128 -2.604166 -2.3998303 -1.4577534 0.22847621 3.8475971 2.9548252 -2.0551484 7.0739527 2.3454366 3.0732756 5.695748 -0.20443422 -5.6070266 3.410294 1.2479783 -1.9198489 3.1899102 -4.5323114 -8.606258 1.511747 -8.2632675 -0.880351 7.1335707 -0.7010808 0.70519185 -3.3844013 2.602088 8.911102 -0.089168906 -4.0689588 -1.4801662 0.09470782 -0.45961386 1.0410453 -0.627662 0.7504498 1.1968834 -3.6121733 -3.2306285 -0.8341655 3.9929895 -2.5339427 3.4724832 -0.28585702 -4.976807 2.2516608 0.89394957 7.0877337 3.9209657 0.30722973 -6.8386617 -2.2133467 4.3310876 -6.9594326 4.154408 -5.5320506 -1.7903703 -5.5037413 -0.6711068 1.4902977 -5.075376 0.29934257 1.5396773 1.3710341 2.7565804 2.3958576 3.4363585 -1.1774265 1.5583405 8.761424 10.356942 -2.6804872 1.7236909 3.2274241 0.10416751 -0.14860821 -7.716952 -6.2796445 -7.050623 4.517968 6.485491 -3.2680542 5.0733685 0.42739436 6.14506 -0.25310892 4.781258 -0.87131155 6.8282895 -3.2266228 1.2382348 -5.3194785 1.5291448 -0.11686969 4.7761707 4.9795384	3,5-diiodothyropropionic acid is a monocarboxylic acid that is (4-hydroxy-3,5-diiodophenyl)propanoic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxyphenyl group. An ionotropic analogue of L-thyroxine. It is an organoiodine compound, an aromatic ether, a member of phenols and a monocarboxylic acid.
6347538	-0.0014334843 11.077718 -4.1215825 -5.814329 -0.15581547 -11.279224 -10.3091545 4.1128087 -7.4456854 3.3064425 7.296988 -11.067651 -0.34101716 11.176035 2.6442966 -3.3698397 3.0008633 0.45987466 -14.714955 7.716652 -9.066308 -4.4966745 -0.6281755 -9.8988495 -3.2135532 -0.9259813 2.8879197 10.840984 -3.584683 -6.0917034 -0.53260267 -2.8064148 0.05860888 6.026444 4.368345 6.808046 4.821828 3.443942 -3.4019294 1.4111757 -2.8448591 2.0456214 1.8226013 -4.0501666 -7.088265 -2.339173 7.139343 -2.9135325 -0.07054858 4.039817 8.928069 3.5466535 3.9189925 3.9877863 -3.4212594 -1.6521876 -0.26995695 -4.1791186 -4.221479 -4.3212557 0.24042222 -4.6357775 2.2063825 5.8235683 -1.7368549 2.7327542 2.0053794 0.91217494 -1.2720168 1.0380747 1.4587268 4.9248295 -4.164157 0.7864728 -3.5447233 -1.2133527 -4.8731227 9.29206 8.492654 9.766173 0.055836417 -3.2088678 1.703237 2.7238808 -0.30687046 -5.9984174 1.0547266 -1.5970318 12.779075 -3.7425113 -3.5800889 -8.588395 1.2819593 -0.51931 1.1835117 5.339978 -1.6689531 0.115287974 -9.019045 2.226876 0.096873745 -4.6187954 -6.505659 -4.866563 2.1711962 2.0807161 -3.2596323 0.28058475 -0.20739654 2.9493022 -4.5855107 -6.407765 -7.995354 -4.6499386 5.628749 -5.290566 0.9396094 6.1159987 2.1104138 8.642961 4.3506904 -0.8556135 -6.5674057 1.1343527 7.168241 -8.137914 8.347378 11.320788 -3.4814315 0.7399647 10.227827 0.0695605 -10.381047 0.93270034 8.897667 0.1288652 -3.6509194 -4.314201 5.5868607 3.5465121 -3.1928108 0.45747137 -0.41003573 6.5652394 12.1737175 -12.373783 -3.1198754 3.1448157 -7.3422713 1.8617309 7.749067 -8.100638 -16.15945 5.6881537 -1.8396933 -1.744196 4.1048503 5.315477 4.12735 -8.044447 -3.6823006 0.9720919 -2.5874174 -6.2442803 5.4645066 -3.6912801 13.667627 3.5019913 -2.4531088 -1.4763155 -3.0211127 3.392504 7.940099 -0.8402571 2.1073909 -3.175249 8.777454 1.8906091 -8.069181 -4.6104674 9.759211 -0.63702035 -8.393675 -1.6157155 7.3587956 1.6350633 -9.837144 2.7461371 1.447036 4.816297 10.569905 2.5655475 -0.8805302 -5.583624 -2.6307278 -1.2744794 5.7355843 0.52333534 0.62537324 0.3718698 3.6212652 -6.4605007 0.67753613 2.1025689 1.9935163 1.6875613 0.7047717 -5.295691 10.920144 1.8101612 1.6394686 7.621958 2.8058116 1.7695966 5.190545 1.9872514 -2.7302747 0.5499433 -0.68841493 -5.0621157 1.5989504 -6.990316 -6.876498 -1.7266587 -12.471322 1.7194922 2.7448058 0.3236953 -0.160481 1.1800355 4.238234 10.966359 2.5088384 -4.724156 1.4142866 -2.5418284 -0.2369144 0.978667 -1.9118879 -4.6507783 -1.5466942 -4.6917963 -2.2640145 -0.4734452 3.9323611 -0.9918329 0.33242577 0.089005455 -7.9874578 2.584094 5.8745756 7.801776 4.7945514 1.0340735 -5.1129675 -3.231542 7.5793104 -3.1892161 -1.097225 -6.0789127 0.8741873 -4.8442855 -7.0071483 3.1015158 -5.992916 2.2166054 1.7060552 -1.0340358 2.6805384 2.327512 3.7240577 -2.6466217 -0.82440585 7.0702257 13.163451 -0.63600045 3.0724397 4.9850283 0.7675372 -2.9108655 -10.668491 -3.1143582 -3.674097 9.656903 6.202733 -1.034378 2.1881366 -0.77592456 6.048141 0.67523724 3.728531 2.433618 10.54674 -7.5622983 0.53141785 -8.6919365 0.23495705 2.819193 2.3281772 5.8207116	(3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have S configuration. It is an enantiomer of a (3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid.
136242938	0.9630357 14.129536 -2.1725137 2.3272014 3.4926684 -15.485599 3.169539 9.207655 8.668592 4.6905556 6.1235085 -9.43398 -4.0689135 15.3919735 4.4812646 -4.9364085 4.8365316 -1.1611077 -23.023476 12.700886 -8.927159 -10.729144 -13.6312275 -3.3019583 -10.266159 1.5513082 -2.261311 7.294799 0.05285144 -9.926818 1.3697295 1.4828917 3.3162358 9.384793 16.612335 2.1999235 1.9742332 8.785059 -0.30427113 -5.9527073 -6.141233 6.429462 -4.818793 -7.348711 -9.773207 3.5241053 5.5776896 -0.97331285 1.4840927 2.6044495 12.441424 -7.223817 7.1691318 5.9448333 10.635324 -4.789085 -3.2480993 -2.3115604 -11.099454 -6.49764 1.8214816 -3.732732 6.062506 11.772898 -6.4756775 2.5157409 -0.1720346 1.7349095 1.3167562 -1.554584 0.71129465 3.5602167 -15.553689 3.499554 0.51062214 -0.72337365 -13.588574 9.336217 4.044969 5.3279967 -1.9165651 -7.2465825 -2.29659 2.7396677 -2.7730415 1.0283169 12.33141 3.2598026 7.506688 -6.2144585 -4.530245 -2.1864219 4.1827188 -1.3270814 -5.051271 1.8915836 9.767536 -2.282894 6.164582 -1.9321942 7.279682 1.3425033 -11.592479 0.0020674467 2.4884565 0.22884542 5.4875803 -0.6696569 2.112064 9.806019 -8.782007 -1.043129 -4.447942 -4.7458067 14.042626 -2.4490182 -0.013222031 0.60521245 7.6427383 7.732473 11.382308 0.23673256 -18.33789 2.4013538 6.745801 -15.717743 18.89813 9.622608 -2.6988645 12.7006235 6.852876 3.6958451 -16.756662 11.936249 23.004921 2.1151528 12.363138 -1.5282061 14.720754 12.924015 -2.4132445 -0.5051017 1.2180848 6.349458 17.787947 -6.5805516 -3.7878413 16.789373 -13.577726 2.8871536 12.451654 1.4210272 -22.984945 1.1285626 -2.9241683 1.9138048 14.589906 10.064667 13.776444 -8.659017 -7.2722473 1.7457107 -19.06919 0.068472326 5.646142 -9.409414 24.64499 6.909293 -8.202594 -1.265655 8.743114 7.9973917 11.567794 -2.6243095 -0.89737606 -3.1273332 14.423917 6.1555996 2.5073924 4.4294558 -4.511936 -1.3199444 -5.5872536 -3.6661813 7.8157873 -6.0004625 0.7462844 -1.0930226 -0.4258424 -5.8331084 12.038024 7.457918 3.1806674 -0.47567812 -1.5257545 4.7252207 3.3109143 -3.8284068 -5.331555 1.4257535 -0.49134094 -7.133781 7.9277697 8.720618 7.7607703 5.923141 0.72415674 -2.5627027 6.7362027 9.096398 3.309153 3.8977623 -0.86175776 4.6344295 0.81928134 6.4502187 0.21921003 8.616501 6.500289 -2.6380723 -5.264125 -12.039745 -3.7341716 3.808605 -5.4185905 -9.48461 -4.664041 -3.2420144 3.2905416 -3.271479 0.61394405 7.049032 -0.8139858 1.2524091 -3.717069 -1.7283547 6.489646 -4.409476 -5.4515305 -4.3981075 0.7086208 -5.561881 -4.3269205 -2.6139245 7.0615892 -1.017269 1.1703362 -3.1902099 -0.04330201 -1.6097213 6.278065 3.7428515 3.5790422 5.5124073 2.6868253 7.38689 -0.8951172 -14.063991 -3.705453 -1.1356981 -3.4754403 -4.6063743 -5.0250626 0.2206887 1.4443696 -1.5552843 4.483556 1.9927124 3.9336884 0.13764301 1.5997584 3.3801816 5.9949374 -3.1076488 14.387513 6.936057 0.28950012 -7.3584814 0.6373243 0.35536298 2.4773054 -6.9142528 -7.382236 2.5762227 5.2387333 -9.774577 1.2507412 -5.113305 5.0650053 -0.636695 2.693448 -7.52379 11.645216 -5.7411256 2.5424259 -10.22902 -5.9153266 5.181875 7.787706 5.1217694	N(2),N(2),N(7)-trimethylguanosine 5'-triphosphate(1+) is a guanosine 5'-phosphate that is the N(2),N(2),N(7)-trimethyl derivative of guanosine 5'-triphosphate. It is a guanosine 5'-phosphate and an organic cation. It derives from a GTP.
20822573	-0.7020931 1.9930695 -0.75338763 -1.926254 1.7498345 -4.9047294 -3.6878405 2.6372993 -2.2740333 1.6975055 4.665665 -4.240503 0.34199846 4.6554737 2.9946964 -3.4415412 -0.60992813 0.06079988 -5.9266677 2.9612916 -4.861253 -1.5902333 -0.3241133 -4.491797 0.089670524 -1.1173059 -0.30054703 3.9741533 -4.5492525 -1.339497 -1.652462 -1.4455575 -0.005819887 2.6090095 -0.16459653 2.7613263 0.028058708 2.7557895 -0.5947164 -0.9428737 -0.7579784 0.6945933 1.8853449 -0.76760465 -2.0473726 -1.7534902 5.0738554 -2.932347 -1.2994269 3.457546 3.7737937 1.1338152 3.3702238 3.271974 -1.7731899 0.16860318 -3.2028868 -2.7284229 -3.2501447 -0.6615339 -0.36731452 -0.44426507 -1.9141766 0.55380666 -1.1980598 1.3965162 -0.10244593 -0.85219634 0.5744281 1.4993932 0.773373 -1.1087334 -0.16165118 0.7379349 -2.0951533 -1.9237578 -3.9428408 4.6361375 4.156048 4.315343 1.8705798 -2.2541711 0.07707344 -0.26040626 -0.9561887 -0.48945215 -0.78563845 0.5413491 4.860254 -0.83050543 -0.4680937 -1.874887 -1.8264201 0.680833 0.759626 0.9547211 3.6328003 -1.1210116 -2.70494 1.4841576 -2.959453 -0.8710942 -4.274575 0.055170298 1.2906276 1.3284254 0.09087294 -4.386504 1.0729564 1.5593023 -5.1959996 -1.7283933 -1.9272428 -2.0526123 3.2928905 -0.17465705 2.8723145 0.78930306 -0.13246289 4.615997 3.0148215 -0.57850957 -4.0450583 -2.9395173 4.828529 -3.949781 3.76194 1.9951247 1.3348901 1.1980021 3.728113 -0.8912689 -2.7065809 1.9311388 2.301822 2.0095212 1.9569621 -2.7350607 1.4603316 2.573548 -2.9786224 0.40012792 -0.9554721 0.54880595 7.004094 -2.7475936 -0.93050855 1.9459047 -1.9982748 1.1257985 5.016638 -3.233071 -3.5802326 -1.565671 -0.6503777 0.59360075 1.7824948 0.08678033 1.2806091 -2.2073288 -1.1802886 0.41192716 -3.2021623 0.23453827 3.6861687 -2.2596965 4.724233 1.536902 -3.2971473 -1.3051766 2.6040285 1.2922957 3.5032063 -0.36271274 0.7046735 -1.1149521 4.2044625 2.0199196 -2.4748042 -0.9978159 3.00729 3.4674098 -3.3725605 -0.48590258 2.1693928 0.7364294 -2.7276142 1.9380028 -0.21841325 1.0207819 4.0866513 1.1933473 0.65078026 0.55742735 -2.600637 -2.782641 2.3476603 0.67956877 -0.82070357 -0.759599 -1.4566289 -7.2565026 2.4908564 2.8471823 0.7880723 1.6705095 -0.7143158 0.10969883 3.4295928 3.803482 -3.3071392 2.3175097 0.3575763 0.77232504 2.5413964 0.77422154 -1.811513 -0.1103338 -1.5374421 -1.8257014 -0.46448812 -4.187354 -4.98039 -0.26728904 -3.5908933 -1.2289096 3.7495937 0.1579803 1.0720189 -1.1073895 0.8963107 5.912039 1.2497045 -1.2526495 -0.75560987 0.22984579 0.94615066 -0.122681424 -0.73967606 -0.37177265 0.95361257 -2.5178826 -0.075733095 -0.45700046 -0.7215176 -0.81183213 4.360527 -1.0380291 -2.4164522 0.9852463 -0.31196427 3.4118154 2.5719543 -0.9788935 -3.7011795 -0.76694965 1.422636 -2.9792812 0.57813376 -3.623818 0.72265965 -1.5188601 -1.8312298 1.415595 -2.5017445 -1.4660923 -1.482193 1.7697511 0.7210922 3.869902 1.5548557 -2.2137764 0.44232926 5.978032 6.7627807 -2.3998926 2.446744 1.5392038 2.914752 -1.3604631 -4.5849686 -4.8675094 -4.1105247 4.8921947 5.0450163 -2.855097 4.518017 -1.2513938 4.599618 0.67432415 3.9617245 0.13450861 5.0911756 -1.4729085 1.0520903 -2.4654257 -0.0644791 0.21889438 1.9191765 2.6645002	4-ethylphenyl sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of 4-ethylphenyl sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It is a tautomer of a 4-ethylphenyl sulfate.
11579	-0.77615446 0.85852313 -0.685214 -1.7253444 -1.6882168 -2.0724707 0.12003645 1.5536064 -0.45648623 1.282303 0.43560037 -1.7263112 0.24449968 -0.9373294 -0.28720543 -2.0836911 1.5463327 -0.5197345 -2.8839061 0.59835243 -0.6817651 -2.394849 -0.94764876 -2.5724077 -0.43461484 0.35243988 1.2039021 2.422133 -1.3617921 -2.8182867 -1.1073622 -1.5135684 0.85560906 2.3694205 0.61769235 1.9168929 -0.3129504 2.6890779 0.811746 2.7578933 -0.70313907 0.9218948 0.37372062 -1.1488847 -3.1879869 0.53704643 -0.09048481 0.99838305 -0.58761454 1.9602014 1.6535399 0.2784459 1.3200153 2.7467043 1.4561089 0.24808687 0.19935958 -0.7441602 0.29099137 -1.0144849 0.41525304 -2.0595574 1.1483616 2.1228526 -2.1353028 0.7190966 1.5747987 -0.08533299 1.5242696 0.55124223 1.6644902 2.2451465 -2.5208519 0.16667984 -1.0638088 -1.366548 -1.9329907 0.4317168 0.8166155 0.98456204 -1.6667747 -1.9163578 -0.7541468 1.4537698 1.5079038 -1.0161811 -0.5600631 1.3008335 1.5042262 -0.54224753 -0.68942904 1.5227807 0.8693938 2.0299392 -0.35289472 0.23078883 1.1428784 -0.6512397 -0.4479641 -0.7194355 0.70780224 -0.70332104 -1.9439842 -1.7338536 -1.6954062 0.47347686 -1.3754336 -0.7059911 0.42528924 1.515079 -0.679881 -0.06743649 -2.6955051 -0.33481976 -0.51152 -0.3146296 0.83897984 1.6394131 -0.017998114 2.2672706 0.6123978 0.48952433 -0.4317884 -0.6778854 0.10869255 -2.0193577 2.4614232 2.2446134 -0.25689676 1.3635687 2.3361275 0.036342293 -2.618887 1.3673606 2.041121 0.13430266 -0.29469797 0.8290668 5.912869 1.5385419 -1.2767214 -0.11910589 -0.7419654 2.5864844 2.9445832 -5.078437 -1.3695664 1.6874813 -1.9836625 0.98159724 0.0018773526 -0.61932087 -3.7925193 0.9091816 0.34850204 0.08631321 2.717111 2.3676531 3.7794304 -1.2626892 -4.7366815 0.71495533 -0.6152345 -2.1989202 0.3635528 -1.7352443 2.8596094 2.3683062 -2.5272555 1.253954 0.8757752 1.8093616 1.0311321 1.1879156 -0.6323565 -0.56543756 4.0174127 2.9830072 -1.9180738 -2.303921 1.5903667 -1.104751 -2.7839684 1.3862616 1.895283 1.1944474 -2.5637257 1.0804166 0.09233891 1.4875588 2.4796753 2.9090757 1.0731877 -0.9314027 -0.7524775 0.02204436 2.232926 1.7088528 0.86733687 -0.115608 -2.6978462 -0.34911188 0.79013324 2.5238626 -1.0512675 -1.1135987 1.1108103 0.60801136 1.0461483 1.2846243 0.13333032 0.7438345 0.44823843 -2.0084457 2.4183037 -0.46231246 -2.1658833 -1.3551999 2.4726448 0.38029748 -0.38299125 2.990993 -2.705525 2.2937913 -3.4465795 1.0537746 -0.38918343 2.6309147 -1.8054892 0.92523456 0.72263426 0.51108515 -2.3421118 -1.9329424 0.46204478 1.0996151 1.9374774 -0.36209625 -1.6045481 -0.8455661 0.31038028 1.0148201 -0.471996 -0.17585924 0.34615943 -1.8694761 0.43537483 0.2140765 -1.6850762 0.29146937 2.6220212 0.22150011 -1.1431153 0.2660758 -0.35098094 -0.5024302 2.4423013 -0.8221987 -0.6357335 -1.5207784 0.63424134 -3.1021245 -0.18772295 -0.37501746 -0.15129432 1.1144108 0.79651815 -0.6007217 1.3954273 -1.9183013 -1.513799 0.26060537 2.5458753 2.5482516 0.8756416 1.3018045 -1.4575506 -0.57334685 -0.7183992 -0.60005045 -3.2271733 1.6219115 0.85394216 -0.96127087 1.4515059 -0.77316535 0.31936035 -0.2722929 2.5799155 0.42399198 3.8209934 -0.4075992 1.9371617 -0.77570105 -0.19426751 -2.8518705 1.0489842 -0.007827736 2.4918907 1.8737668	4-oxopentanoic acid is an oxopentanoic acid with the oxo group in the 4-position. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and an oxopentanoic acid. It is a conjugate acid of a 4-oxopentanoate.
3392731	5.855697 5.0277085 -1.3509431 -4.3105054 -1.3390466 -0.6973701 -5.43374 4.9735227 -9.988363 8.794489 6.779001 -7.421469 0.7322651 3.8426535 -0.9717298 -0.92560554 10.349757 1.4145674 -6.3952694 5.3935814 -8.763292 -2.5104809 -8.139439 -11.390696 -5.1235504 5.7557335 3.6623242 15.6194315 -2.923322 -6.4456224 1.8656331 1.793965 0.29658884 11.471456 8.664609 1.3237181 -0.052164316 6.3159075 -0.11218199 2.6596806 -7.7675977 -0.6984601 9.489485 -0.70754135 -5.4051013 -0.4143895 7.6184587 -4.5060034 -6.378941 5.735855 8.655666 1.1465855 3.046876 2.834256 2.2890723 4.3367543 2.4212344 1.6158673 -3.3409884 -1.8753432 3.8772504 -7.37706 1.0437217 10.876573 0.044644445 3.0493603 0.2216962 1.2298825 2.775727 -0.9932652 -2.9203029 3.6297154 -4.762344 1.8286467 0.31122538 -3.823866 -1.9904673 9.837252 7.6880755 5.0173016 -7.644165 -3.960527 -1.1018438 8.29117 5.926328 -6.9834166 3.8288293 -1.3394039 16.154022 -5.5680494 1.4713619 -1.9354901 -1.7093016 5.7633123 -3.4356074 6.557436 -1.5537932 -3.1312869 -2.6671348 4.084322 1.7330556 -5.382023 -8.397103 -0.92424864 2.8816023 3.1063128 -6.73111 -2.8647327 -2.6864126 13.0874815 -7.6213403 -1.2222021 -4.1612253 -1.9657383 5.0878506 -6.754227 2.9785876 3.4374769 4.166219 11.330339 0.70521945 2.2484963 -6.03352 -3.2827916 7.813688 -12.026335 12.756491 7.696557 0.7715062 10.5138855 10.380766 0.52513266 -15.93208 10.510288 10.4195595 1.4584296 3.4929142 1.0816405 9.888369 4.7666173 -5.55627 -0.27459082 2.8045316 7.4297414 7.0639143 -10.048536 -7.318764 12.827285 -6.68061 5.514602 1.1494231 -3.4247682 -7.4665794 3.8551142 -2.380467 -3.4824548 5.21174 3.6658258 8.73935 -6.5775805 -8.492652 -0.65720147 -12.728664 -7.1897907 -3.352522 -6.039086 14.889973 10.427847 -4.0949516 -1.4044855 -3.0167935 1.1579914 6.290083 0.01697056 -0.07296118 -5.1222444 4.9386654 7.3433404 -12.966894 -2.2338398 8.804245 -0.011409774 -7.820802 3.8094425 7.0324836 1.2515895 -1.2132937 0.7797713 -1.3922558 4.409452 10.431945 5.935707 4.924615 -4.96412 -3.00314 2.493133 1.4382352 0.5056933 3.123281 3.2829707 1.5240557 -6.4995003 3.3410065 6.818135 1.1500071 1.9536602 2.1558259 1.5027391 0.9279133 8.003956 0.2863634 2.9520636 3.4443796 -1.310572 9.261182 3.126564 -6.959268 -5.336178 0.8691966 2.072814 6.5484385 -5.6706085 -7.464309 -2.1022084 -9.170059 -3.2081518 -0.26575407 -1.4095554 -3.2101822 3.6908863 -3.4233263 2.212673 -0.17720732 -1.0841141 0.04449935 7.524752 1.5348483 1.7435734 1.5589778 -2.8319068 -1.6105874 -4.6277833 -4.022235 -0.016809136 -5.9313793 -1.3765917 7.0736704 1.1710626 -8.270785 1.6542889 8.048472 5.4860215 7.0709515 4.2717605 -6.0528483 3.5782702 7.4476676 -9.672681 -1.6237253 -7.625177 -3.6267831 1.261838 -6.2605467 -0.42683452 -5.2330933 -1.9521483 1.7080495 -3.4320302 11.245202 5.807797 -2.1532736 -1.6510401 2.0750232 7.134031 13.08888 -6.801075 -8.2230625 -3.356709 -2.0842447 -7.0148945 -12.062378 -9.899794 -6.541492 1.7672238 4.238541 -5.4041786 -0.14496735 -5.9124646 8.0403805 3.9620364 6.595904 -0.4557531 10.198813 -1.1596229 1.7459657 -12.5982065 4.671092 1.4450685 1.2286602 7.6770887	GW 7647 is a monocarboxylic acid that is 2-(phenylsulfanyl)isobutyric acid in which the phenyl group is substituted at the para- position by a 3-aza-7-cyclohexylhept-1-yl group in which the nitrogen is acylated by a (cyclohexylamino)carbonyl group. It has a role as a PPARalpha agonist. It is a member of ureas, an aryl sulfide and a monocarboxylic acid.
460129	0.5587044 3.1876748 -0.47535753 -1.9767886 -1.3140619 -4.103575 -1.3596625 1.2814946 -1.6239007 1.7417407 3.4523437 -3.334123 1.9233297 -1.7547287 -0.9372921 -1.7449602 0.08737908 0.048527557 -6.1277313 2.8414261 -1.5735976 -1.3208671 -1.4010463 -3.0306292 -1.997957 -0.30780607 0.0019957237 1.5441264 -2.6402097 -3.3286314 -0.40618438 -1.5426129 0.52714074 2.6625955 2.8547359 0.9510771 -1.1503499 3.6268976 2.4913197 2.8654368 -0.997916 1.3231329 -2.0901544 -1.1103181 -2.7102618 -0.14476492 -0.96632123 0.4300015 -3.152906 1.4741809 3.6441224 0.3728296 -0.33481774 2.0188282 2.604741 0.09810352 -0.7221633 0.31577587 -0.4315185 -1.4053233 -0.7804469 -2.4250712 1.7978357 4.187045 -2.615155 3.5408843 2.0297203 0.577778 1.5344089 1.1427479 1.3919277 2.5816908 -4.201205 0.27586624 -2.673605 -0.83017755 -3.5003402 1.6031053 0.5725119 4.4360757 -3.4555824 -1.5980269 -1.3444027 3.349216 1.4120973 -2.780725 -0.9470484 2.981784 3.3676398 -0.020691559 -0.5654972 -0.2570635 -0.56753707 2.468765 -1.3280214 0.0892082 2.079869 -2.5109086 -1.0503371 0.56339055 3.1814604 0.8701438 -1.6727433 -1.6305953 -1.4570655 -1.0303832 0.68525195 -1.1002744 -0.507173 1.5766602 -0.32890108 -0.4559814 -3.1676507 -0.10455257 0.92793214 0.3327693 -0.06382294 1.2878268 1.4818239 1.9149568 1.1540303 -0.93101287 -2.1008923 -1.5539329 0.85519737 -3.274004 4.324085 4.153466 0.15817195 0.8878825 2.677188 -0.6286601 -1.6507325 2.5137367 2.785885 -0.19744031 -0.9508932 -0.17306614 5.15822 -0.19573423 -0.6543941 0.6026812 1.0500016 1.5225987 6.077955 -5.5856185 -2.0045636 3.8567116 -1.7349162 0.8485917 0.81145614 0.051954847 -2.40396 1.0520657 0.7011635 2.4926984 3.0033534 3.331009 3.4250288 -0.48691016 -4.08536 0.58946794 0.14855981 -1.3808928 1.952803 -2.5834963 6.460685 2.9759715 -2.3054245 0.29881153 0.25353548 2.7534807 1.2697703 -0.13943584 0.025076184 -0.58806896 6.8508377 2.089285 -3.1212683 -4.7694697 1.6716406 -1.3307736 -3.9519892 -0.7929969 2.7828288 2.0595944 -2.9004643 -0.8161873 2.1416342 1.119785 3.8289986 3.7349105 1.8025638 -1.7183893 -0.94234586 0.89655554 3.3293707 0.93503994 1.6288508 -0.67850626 -4.019728 -0.77648973 0.94898224 2.4058619 0.17088242 -1.486587 1.803104 0.24142414 2.5904396 1.9614748 -0.94454443 0.9152732 0.80068785 -1.5416557 2.2807083 1.3314794 -2.5266643 -0.30616975 4.704356 0.9098655 -0.83680695 1.7114862 -2.4092066 2.3413265 -6.3190007 0.91069585 -2.2800088 0.8413629 -2.1687436 2.838278 1.0810122 4.4029145 -2.0273287 -1.9878788 0.6361371 1.0518368 1.6694547 -0.5074749 -2.7387998 -1.9951826 1.7312524 -0.26935858 0.4917165 -0.8389307 -0.32686394 -2.191582 -0.80648404 -0.97975326 -2.384123 1.606353 1.9006292 1.7273893 0.010995574 1.6609302 -0.33377668 0.6961079 2.055898 -4.608694 1.2357161 0.26936904 0.14771949 -2.9507148 -0.17993858 -2.5777586 0.9186183 -0.6347728 2.3036146 1.603498 2.0491116 -1.7838079 -1.6371477 0.0013061743 2.1071067 2.9294856 2.8563468 1.0622175 -0.47947678 0.5259749 0.33075386 -0.13368958 -3.1094403 -1.4385575 -1.8903844 0.82578135 3.7970679 -0.61351246 1.3430243 0.29235646 1.5383767 1.0360038 5.6367793 -1.5564128 3.0761333 -1.8618011 0.944945 -2.6961744 -0.4534657 0.2775749 3.3305454 1.5944543	Azaserine is a carboxylic ester resulting from the formal condensation of the carboxy group of diazoacetic acid with the alcoholic hydroxy group of L-serine. An antibiotic produced by a Streptomyces species. It has a role as an antimicrobial agent, an antineoplastic agent, an antifungal agent, an antimetabolite, an immunosuppressive agent, a metabolite and a glutamine antagonist. It is a diazo compound, a carboxylic ester, a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
10095180	-3.0938232 5.9705505 0.30322933 -2.8070736 1.3011727 -16.825018 -4.298919 3.4979074 5.215167 2.2605135 6.5895877 -10.826869 -4.3924184 14.5824585 9.09941 -1.4907273 7.65107 -3.6591501 -21.81618 9.338283 -6.5536466 -12.044443 -4.1228175 -8.346796 -1.1452318 -0.00037659798 -0.22598365 9.598013 -2.3111682 -4.332982 -0.071530044 -0.582312 6.1524434 6.4014764 7.9763293 3.8915946 -1.5083342 5.9277997 2.5550454 -1.7906616 -5.8502097 2.5740912 -1.702892 -6.5384336 1.4114649 -1.3095025 7.834051 -0.8495655 1.6652756 15.632364 8.739551 -0.3546944 6.194893 4.189913 3.749529 2.2164342 -7.765387 -1.4023185 -4.4244833 -1.8358665 -1.6510457 -5.306161 -1.8077722 2.1234186 -2.9993434 -0.11226542 1.9200644 3.7201815 -2.9137502 1.4662242 3.7394412 0.20056772 -3.635972 3.4494932 -2.4635525 -7.3863416 -12.633075 15.322195 7.0543904 7.6750298 -1.4515717 -8.270595 -1.670048 0.4029446 2.44954 -1.2513238 3.7627285 -1.2677073 12.130649 -6.1750083 -1.2880281 -8.401337 -1.4489896 0.56565243 2.1639137 -2.029686 4.8693285 1.7550148 -5.8451867 -0.504637 2.4389756 -7.2941923 -13.046592 -2.0090077 10.1823 3.734753 -0.17749786 -2.7761483 3.429475 -0.54230845 -7.8927274 0.9856447 -0.17396522 -1.7790692 13.683526 -8.610455 -0.822125 -0.12452117 7.374122 11.1434 8.118038 1.6690708 -10.900783 -4.8336725 10.191018 -13.718582 10.288122 8.732779 -10.17902 4.710807 2.5988243 3.390724 -11.555133 6.2021337 18.97227 7.896944 0.29296458 -6.3426223 8.833261 13.137613 -6.4460807 -2.1779506 0.28572828 7.6323786 19.972427 -8.422847 -4.44337 6.855044 -11.150813 1.3082193 13.771868 -2.4188619 -18.00934 3.8188434 -4.9106064 5.440172 12.948858 4.909803 7.3699956 -10.137031 -8.851478 1.0628917 -4.9683414 -4.3237953 12.220847 -4.0302124 23.121479 6.8820605 -5.2664676 -4.791157 3.0573485 6.5207186 10.145275 -4.437391 0.3646624 -0.2704726 9.132704 4.179299 -5.3897877 3.3942213 -0.19996955 -1.4337631 -13.269793 -3.3164039 4.201545 -3.6373513 -3.9454005 -0.34221983 -0.043470636 0.27911115 9.200786 0.55836445 1.3177054 3.6344972 -7.5088983 2.126454 4.4882655 -0.95450723 -1.8253382 -1.79791 1.9428172 -9.84214 4.463959 7.9968686 1.4997575 -0.8877449 -3.011319 -1.8009388 4.9092484 5.2402635 -1.5986177 5.441579 -3.2155983 -1.0868326 2.024743 4.766478 -2.3811643 4.866656 0.3860255 -7.777093 0.2721883 -9.57682 -5.907125 1.1474148 -6.725692 -5.3951325 4.416436 -2.3111446 4.639972 -4.130973 3.993362 9.765745 4.29902 -0.9145068 -6.7117157 -0.96707124 2.4196112 0.8090075 -5.595016 -5.2105837 -1.0202246 -7.814026 -5.7525973 -0.2941676 5.6690664 -0.8461886 4.2559943 -3.515786 -3.9798017 1.3906169 2.226172 7.431254 0.6951342 2.5851939 -0.8412777 3.074855 3.2696555 -12.309274 -1.288692 -5.3186917 -4.0255737 -7.6787043 -3.857668 5.105963 -7.3502145 -2.1052752 2.4447727 2.1870878 4.2692313 4.874524 5.245396 -2.0510373 -0.7847525 11.457964 16.352036 4.913718 4.3916035 2.206459 4.8612022 1.0702395 -8.010479 -9.202584 -4.6145267 6.069504 9.105338 -8.872246 0.8745116 -2.319045 12.82949 4.0904603 1.7213116 -1.1515514 14.773049 -2.1691775 4.381323 -10.268016 2.3498447 -3.7707696 5.616096 5.1799507	Kaempferol 7-O-beta-D-glucopyranoside is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite, a radical scavenger and a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.
70679074	2.4496217 11.060555 4.4605494 -13.095599 1.8685114 -18.657276 -3.953763 7.5094323 -4.0560946 6.3133783 8.902568 -16.449581 -2.7978559 -0.16169825 -0.26737773 -6.431672 -0.9724835 3.0089352 -26.027185 4.9068623 -13.214221 -13.106517 -5.4661756 -22.088812 -10.2837105 12.349766 4.002104 15.919134 -8.464225 -10.638281 3.8798268 -8.470416 -1.7932401 13.459545 19.751911 10.623263 -9.284402 22.397783 -4.948535 11.554479 -7.4910164 -13.274768 -2.7062378 -2.5290525 -17.320217 -0.4034682 -3.6381195 8.318443 -1.6601949 20.321814 14.103095 5.701762 12.623879 8.007529 14.084315 -9.822621 2.5982232 3.9955683 -0.19154604 -7.198873 -2.2969835 -21.196886 5.350305 21.40931 5.2406754 1.2637731 3.3022385 0.20389122 2.5654964 -7.79074 0.43061078 2.0615392 -12.156569 9.656571 -4.3731494 -0.8523556 -10.088068 13.513899 1.9570073 5.617414 -15.298804 -4.6683083 -0.7331683 12.800755 6.176514 -3.8831375 9.620761 5.9170094 23.443201 -10.290544 2.7731676 6.594592 7.351836 -1.9346893 0.92708164 -0.9904448 3.5978813 2.9392114 4.785946 11.201286 12.6664715 6.973805 -13.212371 -2.930708 -6.4420314 7.9740453 -1.1218206 6.415026 5.5093455 15.04246 -11.937568 6.715113 -11.553993 -3.8491912 8.4883995 -6.546953 -6.4373345 9.849957 14.005678 19.16596 21.969603 8.404878 -15.333559 -0.59712994 8.741061 -31.324358 18.54471 22.426172 -5.83834 11.778834 19.272636 -7.7721715 -11.814611 12.3075905 19.71604 -4.166949 7.266512 2.1377556 27.623924 3.2133403 -14.042521 0.99259686 3.8027346 10.582295 26.398136 -27.738731 -10.880604 21.780243 -18.679125 1.6678845 8.043336 -0.25756234 -15.516005 8.300038 -7.0485 6.4077263 14.866193 19.926603 29.334734 -3.5639944 -21.539547 5.0493813 -10.485429 -13.565732 14.018053 1.4283797 22.272623 15.139682 -10.020222 10.033475 6.5393324 21.074886 0.533605 -1.0458388 -6.1768413 -2.0702994 27.236073 15.635063 -22.340458 -24.266272 -1.9886185 3.1650746 -12.769156 3.496873 12.612031 6.139604 -1.4878483 -2.8017397 10.709464 15.232338 7.8771877 22.276424 -3.62698 -1.1877887 0.69053745 5.794947 2.873369 10.980303 9.020633 2.3963156 -7.5571537 -1.0072871 7.6287103 10.616514 5.683789 -12.120993 0.08422773 0.097056225 2.5478292 3.727325 -2.6962771 -3.291434 3.065999 -15.074138 -3.3042848 3.8651161 -10.951095 -1.6871009 15.060742 -9.205897 -6.23006 8.049965 -6.6890264 10.576008 -29.086634 -0.6614823 -13.120749 2.3326008 -9.162498 15.70797 0.97650564 4.4574084 -7.4026437 -6.119481 2.8598678 -1.8742725 20.533754 0.20512114 -13.312737 -2.6261568 -4.066905 -5.081122 5.60859 -5.6827207 11.827283 7.8222885 1.1041038 -7.76335 -8.071893 11.422014 11.174601 1.4648733 -3.68089 8.675702 4.8994555 -2.3296983 10.28113 -16.072905 -12.752381 -2.380752 0.7516692 -10.756572 -0.9762831 -6.121485 9.308853 -0.5850308 7.2567673 -5.7793922 16.266361 -6.963274 -6.416854 -6.5454745 -1.100968 3.462017 10.712137 23.33751 -4.941319 -6.6598406 13.776313 -3.6719875 -8.443956 -1.0656396 -4.1822734 -0.18172958 20.35944 3.3471236 -2.6455004 -2.0775447 15.918663 10.945017 14.476832 2.1912148 18.219185 -4.670777 5.204714 -17.720617 5.4131064 -1.6767509 9.727145 8.378724	N-(2-hydroxyoctadecanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
56683730	3.7507524 6.306633 -4.1364055 -1.6035125 -8.264694 -8.368763 -8.3171 0.52836955 7.9877844 11.125422 8.648603 -8.166603 -2.4171252 15.443437 4.588695 -1.9211254 16.572845 -1.1389402 -19.207708 5.6480465 -3.0936167 -20.892054 -12.520874 2.6922827 -9.416795 0.51295674 -0.6649467 16.66749 0.74339134 -11.436187 3.4747748 -3.538323 0.11447833 9.868108 13.724493 1.3119985 -1.4548552 7.8412423 -6.375226 -2.9341516 -6.7219763 6.320095 16.359566 -6.9684196 -1.3356746 -6.743265 2.1167514 -2.0152478 -3.970418 6.0716844 12.116306 -8.079776 10.460299 1.708242 1.6967679 12.089061 -5.174734 6.1549506 -1.901758 -0.64344686 12.170637 -8.913866 -8.078846 16.733442 -5.893735 -5.165622 9.454119 11.314587 2.593905 -3.3293154 -7.9085917 -0.7139768 -9.947238 0.6262947 6.765642 -5.113718 -4.579878 16.021408 6.7733817 10.27278 -2.9660609 -3.2602422 3.353729 10.986108 1.346069 -8.445917 6.2054715 -6.4643655 14.7785425 -7.189386 5.131838 -0.40287417 -4.0663276 -0.14713487 -6.510389 6.1871705 3.2058067 4.848591 -7.4957604 -5.7657523 -0.54400486 -13.16965 -12.785958 0.18249986 14.708893 7.225709 -3.4084942 -11.722079 -5.5223017 8.422819 -11.186927 4.205337 3.9988613 -2.9369576 15.234603 -4.124039 -1.3912241 -3.2678914 9.9287405 10.497468 4.5941195 1.3412551 -8.642351 -4.3037577 12.878193 -16.914757 13.086825 5.2139015 -5.7462864 11.209285 2.7703786 3.687646 -12.480298 4.8927965 19.168427 6.910064 7.3025765 3.0327525 9.504008 14.56124 -2.3118637 -1.7003359 -1.5921458 5.179053 5.6805844 -6.606546 -8.688483 5.3440967 -7.6743875 -6.705132 -0.6152214 -2.8594017 -14.578705 3.947254 4.0000844 -2.3602674 10.417521 4.0780425 5.694294 -7.601442 -6.4618535 3.1073127 -7.1311893 -4.1624203 -6.8947954 -1.3444117 18.90465 6.7532916 -15.312182 -9.534546 1.9225986 9.340365 5.345227 -1.4364859 -5.0240407 -5.071723 2.1558807 7.8943105 -1.0411371 7.8097167 -7.0973 4.198798 -14.976038 -3.450931 4.3014708 -0.13746548 -10.178887 6.361176 4.898065 0.12821156 8.6984215 4.5829754 2.7488108 -2.858307 5.275985 0.5376221 13.345967 -0.92693955 2.5067298 5.25804 0.40861443 -3.308163 2.9799483 14.402277 4.5082526 5.2751074 8.803513 -5.5303917 6.123116 6.216179 2.7050147 1.4830502 -4.478851 -10.752206 3.136329 2.7495182 0.66658735 0.08788887 -1.5573441 0.8045913 5.174038 -13.908625 -6.128555 1.3745747 -2.1137993 -11.70542 -0.791604 0.86369914 4.3189144 3.2734044 3.0089436 5.0591555 8.2164345 -2.0995858 -0.1444494 1.9896413 3.6488092 0.47182453 -5.2777014 -14.710713 -6.8449416 -3.668687 -12.515995 3.8273244 -4.0470786 -6.296184 0.12993528 4.3233805 -7.6903133 -11.381977 6.805016 3.0431864 -5.384795 4.0777483 -0.34131268 9.80464 7.0448484 -5.486993 1.5391053 0.46958303 -9.835403 -2.3332272 -5.871599 3.0381396 -6.8650885 -7.6645694 2.3459992 -2.4728637 4.5856524 -0.42841813 4.422971 -4.566852 -5.6059356 12.008208 11.921247 -0.5761132 1.1590103 7.2554293 -3.0062237 -5.4893265 -16.467636 -5.6727505 -0.71616447 9.052825 3.3055859 -9.16587 -16.065084 0.972431 14.553082 6.5837646 3.6924884 -3.4352927 21.428404 4.0837197 -5.0140266 -17.164412 7.6147246 -5.7073054 2.302393 11.971489	Physalin G is a physalin with antimalarial activity isolated from Physalis angulata. It has a role as an antimalarial. It is an enone, a 6alpha-hydroxy steroid, a lactone, an organic heteroheptacyclic compound and a physalin.
54677971	-0.96518993 5.6605725 -4.798163 -3.1073618 0.32825115 -4.6423597 -4.7582765 2.5140526 -3.6099906 1.7457039 3.6978474 -3.0678277 2.2689412 5.5096354 2.0750537 -2.609979 3.0999267 2.4044697 -6.7195206 4.4414496 -3.1236107 -2.2824008 -2.3547792 -4.0116916 -0.81957114 -2.653826 -0.36782464 4.0310125 -3.6522992 -4.5133595 -1.5674595 -0.25314894 2.3767552 4.626661 -0.21966635 5.153743 2.9907901 0.34873983 -0.004922807 0.8116023 -0.9822655 1.9526458 2.578138 -1.5575045 -3.2726312 -2.03509 8.342092 -5.782493 -1.3962034 -1.1337091 7.6114388 1.7325009 5.0417404 4.015294 -2.8074255 0.9078171 -2.3201241 -3.2404275 -4.122313 -2.5315483 0.9921346 -2.1725557 0.58954823 4.2985187 -3.3676023 3.3203545 -0.59810925 1.324268 -3.176939 5.2909665 1.1407484 4.1749144 -5.1467133 -1.9070344 -3.476417 -1.8006638 -6.846998 4.497647 8.159553 8.535654 1.9861653 -2.9581535 1.7401862 4.8047457 -2.6434443 -0.22179163 2.792573 -1.6446435 10.116735 -2.7132258 -4.6651335 -5.675641 -2.2016675 3.9220629 -3.1138518 3.6229649 2.1910212 -0.22019967 -4.5029593 2.2931135 0.19372661 -6.5070434 -6.762072 -2.038536 3.5309505 -0.200244 -0.4484313 -3.9548538 -0.5760399 2.8268366 -3.300639 -4.047004 -5.4324684 -3.8019009 4.1429024 -2.28229 2.8505595 1.627101 0.097513795 6.1839 1.4702871 -5.1711173 -5.5039663 -0.3677091 9.020935 -6.040886 9.376644 3.016581 1.7202655 4.174967 5.4547 -0.25709957 -8.619211 3.8567088 9.000806 0.4225194 -0.53852 -5.4232883 1.4276226 6.5953526 -1.7151725 0.2234155 -0.16224726 3.3863082 8.750453 -5.453246 -4.333751 4.6176224 -7.581811 -0.31573415 8.698157 -5.191441 -9.391056 2.4647326 -0.98415416 -4.310074 2.5437164 0.3743595 -0.4076459 -8.058585 0.6783794 0.13683905 -9.443235 -0.52365285 2.392484 -5.2767987 11.577571 4.115489 -2.2562041 -6.4891906 -1.3740313 -2.2947578 9.388525 -0.7958267 2.8526251 -3.9245863 3.989443 1.5698149 -4.357536 2.2124894 5.741305 0.30832058 -3.3544207 -3.1995049 3.6029022 -0.40809637 -6.8331285 5.2712684 -2.9388368 -0.79111654 10.745927 -1.512397 1.3326788 -3.317903 -4.765077 -3.7763457 3.468618 -0.30383867 -0.3567126 -1.0292014 2.4691443 -11.650123 2.54937 3.3027465 -0.22489415 3.0889454 2.369061 -2.7764945 7.228163 3.51422 1.1510909 7.5825067 3.6662366 5.081059 5.5382977 3.81325 -2.6371236 2.7226315 -2.9040756 -0.9792958 3.343784 -9.880815 -4.495355 -3.659715 -6.750735 -1.0773708 7.7140846 -4.8713236 0.7324205 -2.9133635 1.0514581 7.870929 2.6883874 -2.030398 -0.7770288 1.7968003 -4.347498 0.37275386 2.385829 -0.9311527 0.9897702 -7.166319 -5.33797 -0.38258088 -0.6320967 -2.353915 5.044723 0.48684794 -4.4166985 1.6123718 2.9758043 6.6660223 4.099301 -2.0466344 -5.7022986 0.61145556 4.6905036 -3.4789948 2.4109874 -5.7626667 -1.223164 -2.875767 -6.297272 2.3842256 -4.8418264 -2.14207 -0.57767904 4.033328 2.7005234 4.940342 2.4341972 -1.4733037 3.1729302 10.454316 8.010626 -6.3239627 3.0816076 5.501072 -2.5597575 -1.4099216 -8.458689 -5.477399 -5.3257394 6.5360804 4.2104435 -3.313505 3.693154 0.31014878 2.7141356 -1.3420424 5.3143406 -0.10389688 6.1066647 -1.8522096 0.9513215 -6.7378135 2.0331163 3.7373443 1.8162541 2.074457	Tenoxicam is a thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine. Used for the treatment of pain and inflammation in osteoarthritis and rheumatoid arthritis. It is also indicated for short term treatment of acute musculoskeletal disorders including strains, sprains and other soft-tissue injuries. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a heteroaryl hydroxy compound, a monocarboxylic acid amide, a member of pyridines and a thienothiazine.
91666408	5.255388 12.868565 4.095394 -8.469219 0.87827164 -8.279396 -5.7733517 5.088104 -8.5594 9.1840515 15.535246 -7.781294 3.8543746 -0.23216273 1.8953707 -5.509826 4.6801004 6.431374 -16.349041 4.577094 -5.693431 -6.006606 -2.093392 -13.484279 -8.000323 7.4750094 3.4135768 13.497233 -7.5870953 -9.575285 -0.273592 -7.5741086 -5.23211 7.43579 16.362719 9.900898 -0.4496622 15.391369 -2.1764858 6.676482 -0.9139615 -10.404659 -3.1389565 -4.4746647 -12.151694 3.8076222 1.0970467 2.76994 -3.885174 6.36434 12.674658 6.097087 10.166592 6.8961 6.2663136 -8.715764 0.18555123 1.1788542 -1.5654684 -7.479167 1.2880487 -12.269161 3.1612816 15.284154 4.208707 0.97152734 4.3197045 -2.5712621 6.326484 -7.9965215 3.537558 0.20045471 -7.6134944 4.001472 -2.475335 4.288486 -5.8456903 9.884381 5.036254 3.718536 -7.1689634 -1.8833102 1.7529665 10.473333 2.5205193 -1.5242543 2.5110276 3.4612372 16.3353 -9.301799 1.5030094 4.4993887 9.018495 -2.3481913 -3.328305 -0.06848401 2.8464983 -0.42612436 4.296473 6.019067 7.6210437 4.999902 -7.8140287 -2.2969234 -9.532595 4.536626 -0.37881476 0.6434699 5.8495417 12.024392 -8.854498 0.11810672 -13.868586 -4.240361 3.1106339 2.510173 -9.601725 7.175259 7.6248198 11.276424 17.869162 1.4383956 -3.278825 0.72522706 10.525724 -23.159618 13.826616 17.416103 -4.7000456 15.086777 13.673883 -7.932391 -7.5679026 6.7178826 12.553856 -4.845891 4.752842 0.6371283 18.49506 5.6345053 -4.4204717 -0.7675123 2.2905142 7.526251 14.788494 -20.604364 -3.328957 16.636854 -12.3493 0.73060167 2.5167708 -0.53364545 -12.90137 2.634335 -4.0469956 3.5462782 5.2035522 14.201132 19.647326 -5.246098 -14.836521 5.053591 -6.1653185 -7.294065 13.541515 -1.1676196 7.4819937 11.325436 -8.873224 7.991666 3.2183828 11.269776 0.9557291 1.3405116 -2.099553 0.5564257 18.483355 6.8522234 -8.49747 -10.314316 0.1605245 3.0388322 -6.836925 0.85424936 9.498071 4.0430303 -1.9051744 -1.1271744 5.79885 8.108527 3.3927925 16.32389 -0.09111562 -1.4781706 0.85369325 5.74056 7.2471266 5.331748 4.3348346 2.365699 -4.6556582 -0.45600295 5.3961554 4.5916996 4.8518186 -5.644125 0.032152757 -3.7508192 3.4236565 1.473494 -4.2578163 1.1222167 6.4547014 -10.787207 1.4328384 -1.9704965 -1.843133 -5.0474916 11.1797285 -4.8616095 -4.971197 11.097969 -7.119203 6.1771283 -20.919025 3.0543256 -9.345137 -0.053285807 -5.3370404 6.034194 4.2640243 4.187724 -3.6832778 -7.7852106 3.7749207 -0.35000777 14.562927 -3.01829 -9.462349 -5.873648 0.16402999 -1.0426302 3.7549083 -5.517435 5.380152 4.922864 -1.9996189 -1.1510626 -3.7866719 14.33111 11.380507 2.2879608 0.8804776 1.6636405 3.424431 -5.97826 11.202842 -7.8797507 -9.653816 -6.0917764 5.524446 -7.343027 -2.9690557 -5.786771 7.0492845 0.5498923 7.11903 -3.753159 11.552406 -5.8380437 -5.2702146 -0.56962013 1.7599282 -0.030721635 3.7976277 16.770157 -2.2311623 -4.520593 9.337086 -3.5779479 -5.417432 4.0161643 -6.292815 0.8422362 12.506827 5.759607 2.204988 -5.255121 9.1958685 6.4075904 8.887927 1.0586014 8.246225 -2.8899279 6.7229657 -5.6139913 0.8837383 2.9095612 3.3145392 5.1131806	N-arachidonoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as arachidonoyl (5Z,8Z,11Z,14Z-icosatetraenoyl); major species at pH 7.3. It is a conjugate base of a N-arachidonoyl-sn-glycero-3-phosphoethanolamine.
72924	-2.3033695 2.887657 -1.8877647 0.20138055 0.06274165 -4.5421557 -1.5385095 2.3866134 0.30785608 -0.030786932 0.4979317 -2.0417821 0.90486497 2.475605 1.1956794 0.14325105 1.1212515 1.7104445 -4.233594 2.9762833 -1.8752944 -1.92372 -0.12057517 -3.2272663 0.3012067 -1.277838 -0.74979573 2.4791653 -1.7546792 -2.842773 -1.062338 -1.3379688 2.0409632 1.9422711 0.8959253 3.176913 1.4813236 1.2748005 -0.18437427 1.1858091 -0.42926848 2.0705533 0.26608825 -1.7292905 -1.621326 -1.1637144 2.4232078 0.16993809 -0.87783843 1.7595959 3.3515344 0.3876555 1.269603 1.8204433 -0.28414142 -2.155289 -1.6569203 -3.307795 -1.0601097 -0.08844744 -1.0278009 -0.36575466 0.08503659 0.39387938 -2.304458 1.6673077 -0.34244758 0.7927176 0.18390113 0.62660956 1.0172117 1.6455342 -0.9302758 -0.18392769 -1.2270647 -0.9810773 -3.322599 0.9908105 2.0411863 3.7390542 1.1119833 -1.8913993 1.0805974 1.2776003 -1.092738 -1.0008886 0.9292337 0.030723922 1.5661786 -0.96837425 -0.8726359 -1.175059 -0.14045197 1.6718637 -0.11094811 0.26997092 0.31629086 -1.2563828 -3.7676153 -1.2502127 -2.0336492 -0.9230179 -3.0278642 -1.5818584 2.1863132 -0.67599314 0.5304725 -2.2188625 -0.59075844 1.8036833 0.0045421794 -3.1601639 -1.8659656 -1.1596249 2.9568193 -1.7214272 3.212603 1.2227367 1.0530537 3.0022116 0.80136305 -0.9955968 -2.714635 -1.3021262 2.9804935 -1.6236624 3.5336177 2.6871004 0.5437789 2.267705 3.3226109 0.8988572 -4.2526546 1.5735778 3.8578653 1.4234555 -0.22758788 -2.1336396 2.8647807 4.5852933 -0.7844678 -0.80387527 0.030917704 2.2320683 5.2113104 -2.7651079 -0.925452 1.695519 -2.9013839 1.3499541 2.8958304 -0.91955197 -5.7910514 -0.0052736346 0.501689 -0.42122954 3.4417968 -0.70748246 1.4626017 -3.2478685 -0.6416958 0.44274235 -1.6249377 -1.5303969 2.1058292 -3.6802812 4.377532 1.377127 -2.4876943 -1.468593 -0.2981601 -0.6172775 3.078026 -1.1154164 1.1833678 -0.9904462 2.1325672 1.3802416 -0.80137455 0.038895294 3.678736 -1.4886763 -2.6294148 -0.20787333 2.322222 -0.9031955 -3.1790984 1.265256 -0.31577078 -0.44011757 4.983945 -0.27648935 0.7040186 -0.2308239 -3.0830176 0.2736823 2.9991019 -0.39620084 -0.8683905 -1.5995015 -1.3044329 -4.472273 1.1393172 1.751862 -0.28446507 1.5160168 2.2429147 -1.5431627 3.1171503 2.429663 -0.23790517 3.217095 1.0808309 -0.090091385 3.8835554 0.24456295 -1.9283972 0.7314781 0.2766642 -1.8723416 0.49430102 -2.1394758 -3.620534 -0.37566763 -3.7802901 -0.07654976 0.6540572 -0.28496483 0.6503726 -1.9104109 0.26582822 3.7815986 0.16327775 -0.63190794 -1.1894183 -0.69390357 -0.14233232 0.11840205 -0.26956004 -0.66436225 0.85029274 -2.429595 -2.6577637 0.27480865 -0.34012717 -2.855359 1.9414966 0.9512001 -1.8684589 1.1392311 3.0409646 2.6777873 0.343651 0.14531809 -2.906146 0.84261966 2.1830728 -3.549058 0.99218094 -1.8474975 -1.1604851 -1.3077211 -2.6968596 0.5402691 -3.5486166 -0.89322644 0.74795175 0.4746802 0.20097896 0.12468099 0.93354386 -0.015261233 0.38621444 4.8212743 3.8597796 -1.3209286 1.8153663 1.3510455 -1.0778236 -0.7425852 -2.4893346 -2.4550202 -1.5031202 2.327568 1.3785307 -2.9459648 0.8632043 -0.021803722 1.9823359 -0.618661 1.7819334 -0.47646594 3.3846138 -1.7823464 0.074777484 -1.8699363 0.9105259 -1.0491152 1.684345 2.494203	6-hydroxynicotinic acid is a monohydroxypyridine that is the 6-hydroxy derivative of nicotinic acid. It has a role as a metabolite and a mouse metabolite. It derives from a nicotinic acid. It is a conjugate acid of a 6-hydroxynicotinate(1-).
86289354	-3.9101634 11.218821 2.5874286 -2.8172967 0.9413168 -29.06759 -4.049408 2.2687004 13.961262 4.9004235 6.3445644 -13.762198 -10.276614 21.149225 13.011154 -1.266047 11.290918 -7.6959033 -38.73105 17.53931 -10.385065 -21.678068 -10.855907 -10.982599 -9.667095 2.733102 -0.35741264 14.533341 -0.38279718 -7.7396045 2.5934355 -1.4074787 8.853918 13.449242 20.420422 3.7023008 -4.6771846 12.699966 2.4398556 -3.169077 -15.583772 4.9137707 -2.7189968 -5.1999884 0.5311793 -2.06629 8.928262 2.067329 0.8318902 30.441824 13.874778 -3.715247 12.6955385 4.516111 14.179334 3.7282593 -10.949546 6.704634 -6.5349183 -1.9385378 0.43999326 -11.740693 -2.7581003 7.5545855 -6.1257744 -2.8196778 5.505218 6.7321253 -3.1711414 -4.9623685 4.96152 3.1228588 -9.068073 6.6883597 -0.91789585 -11.17361 -24.5905 25.03276 7.38311 9.858941 -8.030329 -13.298087 -3.5074005 2.408539 6.1162276 -3.2090173 9.477634 -0.16009921 18.680897 -9.836336 -2.4188836 -9.763259 -1.6215029 1.087082 0.49629843 -4.5209074 10.55821 2.9949148 -4.6613774 -3.5663152 9.455924 -8.618564 -21.734291 -3.17268 17.704388 6.8713746 -1.351922 -2.3486874 4.814329 2.906699 -12.396986 4.597371 3.3693314 -2.5754294 25.684013 -14.432302 -5.1373005 2.8778217 15.736638 14.905937 15.648406 3.375575 -19.198786 -8.005078 14.519495 -28.776876 20.224642 14.857944 -19.82553 9.625581 0.2528146 4.9054494 -20.314285 14.147535 34.87857 12.693741 5.0809546 -8.513266 18.140625 22.829851 -12.111161 -1.6785412 2.4066067 8.6667595 33.586273 -13.575113 -10.597117 17.304296 -19.492405 3.1044743 20.227583 0.6379411 -23.416777 6.0045075 -5.152141 11.258989 26.028969 11.234643 18.87496 -13.139558 -20.767376 1.5762901 -10.672134 -3.5477428 15.786935 -5.2915735 41.461235 11.761126 -11.206155 -5.394762 8.912001 13.727634 15.24794 -6.9639654 -0.6379221 0.74770176 17.43746 12.212786 -7.4690275 4.0770297 -8.496725 -0.45620835 -21.313063 -3.5637386 5.374137 -5.685623 -0.10906495 -6.201669 2.0302143 -0.9923952 12.343502 4.3449454 3.9620152 8.234395 -6.8349414 7.8991604 5.4359336 -0.7458153 -0.015937753 -0.74290794 2.9235137 -9.242627 8.788515 16.867767 5.0728197 -1.1252759 -5.6074038 -2.3549604 3.5000618 10.385522 1.0824212 3.7331662 -9.060658 -4.043498 -1.7179921 10.299842 -2.1996586 5.2966456 3.5572047 -12.008868 0.05089517 -11.876982 -6.018243 7.461758 -9.274528 -12.485968 -2.5406067 -1.0951099 8.181561 -3.6768353 4.984917 11.311779 8.104173 0.35651946 -8.006947 0.14934565 10.625344 1.8262756 -13.89395 -9.533288 -3.8801622 -10.894191 -7.6899853 -0.329627 12.743599 0.48237163 5.416323 -8.403741 -5.2689357 -0.9202976 4.963348 10.376234 -2.8033643 7.519036 3.751008 9.815255 2.6732492 -22.811777 -6.4771433 -2.302638 -8.995082 -10.844438 -2.5054617 4.705458 -6.1433325 -5.6689043 7.077046 4.6990094 10.070844 4.8319006 4.951299 -1.5680101 -0.57567877 11.48691 27.076408 14.329602 4.291346 -2.8519058 9.786517 6.0469694 -6.613082 -12.631427 -2.9120424 6.9634833 16.466087 -15.262819 -4.3111696 -6.834595 20.54184 6.2579584 2.8215296 -5.5434093 26.742939 -3.6336734 8.349987 -19.365952 0.33685648 -8.455001 10.215431 7.9970956	Cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine is an oxonium betaine obtained by deprotonation of the 5-hydroxy group of cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside).
44263317	6.4270864 5.948937 -2.9783208 -5.149398 -6.334453 -6.4550757 -4.126003 -0.62888455 -0.03889081 8.115746 7.919215 -11.898461 -2.3817658 12.301372 1.8192806 -0.19410367 10.522417 -3.9574263 -9.327901 6.042201 -8.814466 -10.553285 -9.032495 -3.007251 -9.71213 3.3887966 0.8790312 18.771774 -1.7267941 -7.285538 2.3586879 1.3351694 -3.0765166 8.461953 13.658912 1.9415866 -2.8048086 4.764925 -6.350858 2.7250047 -6.437105 0.5648644 12.511226 -3.546212 -5.825576 -3.4379694 3.69821 -0.4048844 -2.2353358 6.352835 7.0788984 -3.0932133 4.707307 1.8570443 3.0039406 7.4548 2.2580132 7.144771 -0.6601284 -2.148117 5.45244 -11.781494 -1.590239 13.592336 -3.8921537 -0.7670345 4.792583 4.7825036 2.8429103 -4.7976084 -5.1764436 3.4576595 -9.89133 -2.5196908 3.6619904 -5.924103 -2.1859136 13.088776 5.3828163 6.205067 -4.6439853 -1.3842058 -2.5691988 9.837416 5.239086 -7.9976344 4.419148 -4.3174653 16.831356 -5.48923 3.9333677 -2.4769657 -3.903295 1.6516911 -2.234817 7.7834535 -1.4486402 4.0409236 -6.1687655 -0.51385987 2.6255057 -10.162888 -8.77267 0.6107884 4.288254 5.4186683 -9.745324 -6.7651906 -5.3139315 10.429742 -9.461572 3.4647763 0.9987212 -0.6713928 6.284786 -6.2521887 -1.0632546 -0.056492627 7.260224 11.458848 4.419329 5.4968777 -4.7286124 -1.542017 7.526742 -13.136875 11.741718 7.593017 -4.9880066 8.192969 6.7765946 0.6529077 -12.807939 2.2731001 9.648201 2.6641726 4.234699 5.3381567 14.424433 7.0447335 -9.727167 0.6973638 0.13912636 6.925321 1.995126 -10.182123 -8.429694 6.404535 -5.152299 -0.4042412 -6.3612237 -4.217463 -10.046038 5.578408 5.8171806 -3.931959 5.6580925 6.0992794 8.990643 -3.8846612 -6.617981 2.72789 -6.8648915 -6.702205 -12.641619 -1.9562651 10.240038 2.9113414 -4.7360435 -2.9508328 -1.0093391 7.531382 0.6089933 2.684417 -4.758329 -5.497588 0.68618274 10.8641 -6.774435 -2.489314 -1.2643962 5.5549293 -7.5929728 0.86107177 6.870737 2.352995 -4.032053 2.9434316 3.5382895 6.5130477 8.830752 8.803285 6.164111 -9.093882 2.6968906 1.0824293 8.706887 1.522322 3.6736083 3.6244822 2.3739567 2.273544 7.3006334 10.193539 3.3219695 3.9846313 6.282957 -1.0390968 2.9698572 6.404264 0.76339424 -2.7215493 -6.949698 -7.1162896 2.9066057 2.3420916 -0.5972812 -3.9813898 2.0982544 2.4747994 4.8637605 -5.5493693 -6.5170493 1.1890155 -3.450105 -7.9274297 -3.7686589 3.0298605 -2.462345 8.309768 0.6621513 0.24207725 2.4126608 -3.6956246 4.85553 2.4692574 5.6267457 0.39249247 -1.3110433 -9.66243 -8.131031 -0.110229045 -4.5148687 2.466161 -5.339011 -0.3302313 -1.040159 5.469498 -4.9629507 -4.9970703 4.409697 1.7791162 -2.4258869 3.3112926 -1.0287607 8.219493 6.425432 -3.4834094 1.0278982 2.3204086 -7.316622 1.1194863 -5.633383 1.6130507 -3.9751358 -2.7416468 3.560586 -1.898957 7.2905836 -2.3224154 -1.045839 -3.8368108 -4.255823 10.453047 9.166564 -0.37897715 -1.5771916 0.40716362 -2.147634 -8.483039 -13.36648 -2.1848888 -0.009219155 0.8381541 3.0627468 -6.9911313 -12.39489 -1.2660847 11.5735235 4.7203465 7.068392 -1.1202852 14.682697 -0.6384575 -5.8921194 -16.666183 0.73709613 -3.324854 2.2787592 7.701736	3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylic acid is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying carboxy and methyl substituents at position 4. It has a role as a human metabolite. It is a 3beta-sterol, a cholestanoid and a steroid acid. It is a conjugate acid of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylate.
9856500	-0.7063168 2.888519 -1.5798602 -5.7401886 -1.6939763 -6.6351023 0.13675168 2.9284317 -2.5474496 0.2552562 1.7705233 -7.319878 -0.20564693 -0.92039657 -2.1356575 -3.177556 -0.8252942 -1.8724753 -6.663882 3.2013316 -5.5851164 -4.678948 -2.271603 -5.276345 -2.5678742 0.9898375 2.5848422 3.3163962 -3.2649655 -5.5941525 0.2372517 -2.942894 0.25189427 5.458449 3.2124171 3.9249759 -1.2235609 3.5425873 -0.51453924 6.6182985 -1.8424093 -0.050325837 -1.4907264 -1.4289993 -8.200241 0.04599476 -0.22669522 2.1733272 -1.5824461 4.8242455 4.02829 1.7655523 0.44818097 3.9180224 3.0576694 -0.004100103 2.732258 0.5385689 -0.34478912 -3.0145 -0.71528554 -5.2891994 5.683142 5.9219437 -4.67419 3.2976604 4.5444646 2.8622508 0.3001179 0.4417466 1.3210253 5.1300693 -6.0479503 -0.39198104 -3.2082715 -1.2757313 -3.5081484 0.69695777 1.3189272 5.309358 -5.3495727 -2.3198051 -1.897685 4.596484 3.720032 -3.719948 -0.6720467 3.4853003 4.9719906 -0.48904252 -1.7223252 0.5538388 -0.51000506 2.9739165 -0.6888288 2.5592918 0.4114101 -0.30488467 -3.332849 1.7219198 2.1705987 0.93710357 -3.052551 -3.1820047 -1.01469 -1.656024 -3.1357744 0.88813275 -1.4455237 3.2350514 -3.3701239 -3.3240912 -5.2493997 0.38000068 -0.42858535 -1.2314047 2.1788335 4.2651668 1.6004988 5.071308 1.6953057 0.8498309 -3.8390727 -0.13102643 1.1388687 -4.720518 6.9130335 7.4601502 -1.5204384 0.22079612 8.027446 0.0004989803 -4.7776318 3.8430972 4.3366537 -1.5431782 -1.8838588 0.575455 10.406081 -0.44831455 -1.9628805 -1.2393277 0.050296083 4.498796 6.77281 -9.050116 -2.8431902 3.7071178 -4.240366 0.43180543 0.8626598 -1.8740895 -5.8640494 3.321323 0.16635412 -0.20351258 4.832782 4.025996 5.2707663 -2.090665 -6.6378565 0.8453951 -2.0492234 -5.0513725 0.7750752 -4.854343 8.385409 3.119422 -3.1077344 0.025058202 -1.4799223 4.7684345 1.8178592 1.358763 -1.4027835 -2.5819285 9.264777 6.7914357 -7.714632 -9.466299 4.5343695 -2.162442 -4.6091084 2.523042 5.2872024 3.4173295 -2.982517 1.1710367 3.0276744 5.328478 5.5778136 5.9519887 2.020407 -4.294576 -1.3330886 0.47569278 2.9967897 3.095972 1.7873044 -1.4110979 -4.294916 -1.2430229 1.1856391 4.267491 -0.9805111 -1.9198159 4.0299745 1.2259809 4.056931 2.8048441 1.6505282 0.020082742 -0.47716755 -1.7305032 2.3660417 1.4654564 -4.970844 -0.88241434 4.1860647 0.19338739 -1.3536419 2.6907132 -4.1104417 3.459363 -8.542283 0.78159684 -2.9395688 3.4043198 -5.4506874 4.3415036 0.99964744 2.8628044 -5.5515666 -3.0858686 2.7799523 1.2371829 3.9539113 -0.3385721 -2.023262 -0.83355004 0.47227168 1.7601565 0.13458627 -0.43732503 2.2096198 -3.1389105 -1.1275053 -1.0405576 -4.007546 0.6052333 5.738216 2.1467113 -1.9310273 2.8958127 -2.2828138 -0.2993407 5.62142 -2.216894 0.8581158 0.31143576 1.3006737 -4.6113935 -1.1922439 0.06504855 1.5904497 1.7984879 3.6497557 1.1846472 4.1032944 -3.0361583 -1.6444525 -0.8771431 2.1935344 3.6295254 4.9995623 -0.101731 -0.66100025 0.79865324 -1.9790905 -2.0835474 -5.897631 1.0255245 0.6405858 1.7330812 5.5735383 -0.80550146 -0.10278359 0.99594134 3.668227 -0.3596628 8.335149 -1.1941977 4.5657673 -4.237191 -2.522774 -6.1669054 0.54597336 0.29287046 3.7307377 2.898257	Glu-Leu is a dipeptide composed of L-glutamic acid and L-leucine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-leucine.
7118	-3.160651 1.7632561 0.6893127 -1.3753963 0.06265007 -3.8660321 -4.1230445 -1.2133551 -1.2705597 1.4160182 4.5626006 -4.5728426 0.58716166 7.5043116 3.3959012 -0.47603357 1.846696 0.29339573 -6.3400736 4.23755 -1.0106779 -1.1669466 0.83789957 -3.9050593 -1.1521868 -0.10731472 -1.0720506 5.5994 -1.089851 -0.8410299 1.9057814 -1.269625 2.049159 2.2068794 0.66055906 2.9391818 -0.052600935 1.7814507 0.464752 -0.81196845 -0.7155124 1.7514886 -0.3434661 -3.5842056 1.4467818 -4.2925057 3.6949816 -2.9132485 1.3333311 3.1276255 3.3073442 -1.7275285 2.0642586 1.6696327 -0.10011302 0.38190767 -1.4957476 -1.7965558 -2.5853872 -1.2877276 -2.8305647 -1.2908167 -2.0499117 3.0871434 0.70167875 -1.8695462 -0.036763944 -0.51056033 0.097037375 1.4347132 0.35754696 0.30460948 -0.010169327 1.5866987 -1.1113013 -0.8993056 -3.5808182 5.614582 2.8486788 3.4531193 -0.34442508 -2.4111722 -0.006334126 -0.62178546 1.1977367 -0.73420215 -0.7954328 -2.4220898 6.103732 -1.5900286 -1.671467 -2.14758 1.2192916 -0.44047278 2.4887936 1.0449678 1.1334388 0.9536209 -1.1053413 -0.3297818 0.10459941 -3.1445887 -3.312804 -2.0544102 1.1417828 2.1750767 0.68576014 -4.051807 1.7236229 1.6604646 -1.9272147 -1.5741541 -3.0665603 -1.7896113 4.102094 -1.7595593 1.5635463 0.6470639 0.36521626 1.5607889 2.3084404 0.6160503 -2.295773 0.3214146 3.582962 -5.1798863 3.1992428 2.8155055 -2.127546 1.4131502 1.8891952 1.0564175 -4.5674667 1.2817085 4.484813 2.8648896 -0.087492496 -0.74639004 3.162342 3.4222634 -3.2908487 -0.08779918 -1.2302004 1.0432525 5.368172 -5.1264052 -1.2982712 0.8982727 -3.0181558 2.6844752 4.2027283 -1.6511675 -6.6721215 1.6407647 -1.2301003 2.6867878 3.627201 0.5555549 2.4812267 -3.7420056 -3.5606425 0.018112775 -1.6302178 -1.3212731 5.1108093 -1.7490339 5.3931236 3.1504707 -1.9988186 -0.8493322 2.0186412 1.1566367 2.8209777 -0.94838727 1.7792362 -1.571449 2.8674493 2.3007867 -3.694558 -0.5866315 2.4907334 -0.23125643 -3.0630646 -1.3707838 2.7224915 -1.601693 -2.6502535 1.6136333 0.17561176 0.9750082 1.2934029 -1.294144 0.83556515 -0.6469744 -1.7245297 0.41732877 1.016355 -1.738201 0.82427824 -0.24541643 1.3787808 -2.4261916 1.7110713 2.2007408 0.689536 0.12674576 -1.2032562 0.14163502 2.581362 2.6742353 -1.3849351 2.6308317 0.4504506 -1.1597595 1.8822736 0.40145096 -1.4018993 3.3439472 0.9030751 -1.2900703 2.4426155 -4.1918874 -3.0976086 0.8189787 -3.4862747 -1.1876936 3.8169963 -0.36845976 -0.32512438 -2.1893613 1.0752534 5.004648 -0.41996142 -2.1141548 -0.7480414 0.56170595 -1.1688861 0.3511143 -0.56360006 -0.14641827 -0.32203278 -1.7677916 -0.48393595 -0.6141324 0.9319794 -0.8484417 1.4072297 -0.31066564 -1.5145214 0.93161714 -0.55750173 2.3491638 3.1244564 -0.22938702 -1.5636036 -1.2678874 0.25234056 -3.0437922 0.12919003 -2.3625593 -1.8020568 -2.8459823 -2.4943209 1.9862676 -2.3826718 -0.3929814 -1.3527343 0.8974352 -0.18322805 2.0726519 0.6239925 -1.8640072 0.2972275 3.240541 5.6814804 -1.5770435 2.0819407 2.5942407 2.186698 0.06891738 -4.8104405 -3.384889 -4.50704 3.5396457 4.0102334 -2.0391564 3.0987582 0.17877021 3.1644568 -0.32998064 0.70403075 0.898715 4.894287 -1.6947051 1.6503998 -2.217899 -0.51129043 -0.7867054 1.2764264 4.19288	(3,4-dimethoxyphenyl)methanol is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups. It has a role as a fungal metabolite. It is a member of benzyl alcohols, a primary alcohol and a dimethoxybenzene.
90659250	-1.431719 2.204431 -0.83366096 -3.8438787 -2.497083 -5.3619595 -3.2576623 1.8405222 -2.4536629 2.8504999 5.4072223 -5.0310926 1.9815408 4.412022 2.9519923 -1.6483333 0.80182135 -0.6607976 -7.7906995 0.42102113 -3.213162 -5.0087485 -1.3196254 -6.154194 -0.5084046 -0.8739098 1.4639935 6.728227 -2.0292804 -3.0768247 -0.96163166 -3.0349283 1.9755661 1.4376402 2.087921 3.2524452 0.67086416 2.2679136 -0.03818402 1.3876975 -0.79635024 0.24016821 0.8414754 -3.9006186 -1.9039208 -0.20110099 3.836235 -0.83060205 -0.73511744 4.744963 5.796907 -0.42857504 2.90442 3.8539991 1.4449668 0.24814817 -2.147961 -2.2528055 -2.2418787 -1.8333039 -0.4821355 -1.7367417 0.44101816 2.7938385 -2.3865788 1.5890249 2.0190988 -1.2943003 0.7149759 1.9731551 2.8435047 3.0953712 -3.6467168 -0.08521904 -2.901479 -0.98480004 -4.71067 3.136347 3.6555948 2.2059155 -1.3766973 -2.9772751 -1.1137915 -0.006461501 1.2420526 -2.0654986 0.3212649 -0.35637355 4.2948613 0.4143743 -1.3263516 -2.8414738 0.78593266 1.2095046 0.113007605 1.9265983 2.0891397 -0.039136276 -4.0447874 -1.2340707 1.7607934 -3.2367258 -5.690479 -3.526386 1.286022 0.47092408 -1.2773348 -1.6763191 1.6520219 0.040962018 -1.8453029 -2.989636 -4.2976785 -1.0182687 3.2967353 -3.2134306 1.7381364 1.0284537 2.226454 5.0262556 2.6489284 -0.30264324 -0.5854482 -0.44184926 3.2581518 -5.365566 3.9327888 6.1688495 -1.3258812 1.6932391 3.6989293 1.0578573 -7.33299 1.8205478 6.07559 2.0289967 -2.045109 -1.6272082 7.376914 3.6678708 -3.73014 -0.9352858 -0.96446174 4.669033 7.187406 -9.0845785 -0.3277399 0.39446285 -5.1652822 1.7567133 1.8390433 -1.8475118 -10.2350235 2.1965597 1.0749396 0.52557737 4.9093585 2.8770182 2.887591 -4.601994 -4.690898 0.9588044 -0.49081248 -5.1113644 3.1414392 -2.9390194 5.5181236 3.766888 -3.0606093 -0.80309117 0.08363983 4.1115417 3.0603635 0.43956655 -0.23819347 -1.9122553 5.6923556 3.823105 -3.2352176 -2.4577508 4.0118437 -1.1291522 -6.412103 -1.0778725 3.4800646 -0.5851004 -4.9432926 1.6735297 0.25111493 1.4493438 4.03504 3.313063 1.6210481 -1.1047109 -3.1887488 0.43789005 4.031692 0.13139163 -0.585459 -0.2984316 -0.22274676 -3.6017525 2.5438914 2.9146912 -0.21465763 -0.8220579 1.2356478 -2.2377129 3.9241714 1.4716262 -1.4884377 2.7075613 -0.0028415453 -1.1148664 3.1736693 1.0285267 -1.7037718 1.3369399 1.6718192 -1.7416673 1.6577413 -0.5047545 -4.4994993 0.9362652 -7.0843534 0.9051727 1.9805558 0.2485659 -1.0653285 -0.3519456 2.0486753 5.3492403 -0.8628342 -2.617007 0.36177972 -0.4764827 -0.4923607 -1.2685887 -1.3586152 -2.4037516 1.3764802 -1.0699726 -1.4604849 -1.4938519 1.2775341 -0.54302704 0.4877351 1.1384954 -3.0222797 2.7952037 2.1207557 4.3575706 0.8544655 1.7276156 -2.5887558 -1.474002 2.714601 -4.0470195 0.72699475 -2.7904477 -0.39833567 -4.8702493 -2.906002 1.3294582 -4.138918 2.306699 0.96761584 2.2772 2.8540356 0.5802334 0.59234285 -1.53847 0.72012794 7.202197 5.766018 -0.72653764 2.1355808 2.5161097 0.5013584 -0.34460852 -6.976108 -0.9188508 -4.7745166 2.4987688 4.809484 -2.865305 1.7210854 0.45245445 5.6205177 1.6409935 5.0594554 1.438807 5.263463 -2.2902274 -0.4310965 -4.5391755 0.09483561 0.3461644 3.0691566 2.2778606	3-dimethylallyl-4-hydroxymandelate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxymandelic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-dimethylallyl-4-hydroxymandelic acid.
52921683	0.7764448 12.122107 1.1623024 -0.3455903 0.40192005 -21.814695 1.437372 7.9442787 12.326987 3.783664 5.3278074 -6.7497687 -5.5963836 9.518614 1.2468141 -5.699325 3.5075326 -2.3460102 -22.173594 11.446814 -11.959301 -15.631071 -12.815596 -6.5675664 -9.553782 0.8120347 0.89982975 8.814039 -2.6263316 -9.5602 -1.3470445 -3.364777 4.672235 9.889228 16.333113 4.4347057 1.4136992 7.8469944 -0.35898095 0.4615363 -8.473307 6.816639 -0.6393371 -4.431884 -7.978802 0.13517714 4.1822963 2.511835 -2.7230017 8.1836405 16.143248 -3.7778213 9.24296 6.149625 13.743963 -3.7977405 -3.6833882 -1.2937851 -8.822954 -2.6757329 4.553168 -4.026699 2.7590861 5.2025995 -6.519222 3.8414629 6.185213 5.485039 4.4583535 -4.7876983 3.218709 6.766596 -14.101061 2.9617803 -2.6980555 -4.573779 -18.714994 9.334265 3.2234979 5.9256797 -7.290175 -12.392914 -2.001552 2.223364 1.0299242 -2.9508789 10.798707 7.135639 9.018858 -5.2708826 -3.2655869 -0.59398955 1.6618038 5.047584 -8.652913 -0.20802702 12.071635 -0.6978942 1.5744903 -3.2543864 7.3310275 0.9553493 -15.204944 -2.1776044 5.7563486 -1.5850977 0.9943552 -4.8955665 1.7499356 11.326315 -11.012161 -2.7584894 -2.6329234 -1.3516176 16.147001 -3.7614553 -0.13796595 -0.84268713 12.173645 8.017312 12.440217 -2.0637152 -17.685984 -4.9469967 10.03198 -18.408476 21.633959 12.016947 -3.6802785 13.172982 5.8847213 4.586848 -16.382198 15.593202 23.975704 4.2921734 11.259457 0.22961797 17.99146 15.730224 0.161693 -4.766331 0.91877514 8.608121 23.738054 -9.353704 -2.8345428 20.162014 -12.342812 -0.26826674 11.146644 3.395062 -19.630491 -1.4620047 0.805287 3.7250433 17.975273 9.776488 14.525923 -7.8601127 -14.304928 2.3930545 -16.725918 -3.8853364 5.945536 -10.631218 27.147963 8.03256 -16.285505 -2.805332 7.5217247 9.623227 10.790805 -4.6516633 -1.9624321 -5.1659408 16.468304 10.259595 5.035204 2.6066294 -4.7029204 2.1028798 -10.386907 -1.9880321 2.7012408 -6.255031 -0.6097907 -3.4813523 2.737644 -3.9652448 11.194177 7.3516545 5.257045 2.680366 -5.290201 5.3979993 5.73045 -2.9303467 -4.9437327 0.29506233 -7.6358953 -8.921429 6.584677 16.104115 6.2462416 5.2952743 2.6955464 -2.4537153 6.369196 10.106948 3.1595917 -1.6406568 -4.414386 1.9779134 -2.2315338 6.526497 -2.447351 2.2214715 6.4800673 -2.6984918 -3.294522 -8.665678 -6.5731544 5.2747097 -7.280546 -10.489757 -5.544156 -1.8431218 0.35919467 -1.9010766 -0.7165024 7.826459 1.349602 0.7960937 -2.8858647 -1.4356648 11.187115 -3.288772 -6.7276425 -5.1835012 2.3920736 -4.6874228 -5.6866865 -4.865156 8.977368 -1.9216559 4.4110446 -2.83948 -2.0611622 -3.2205238 9.011239 5.727409 -1.2253337 3.9642549 1.4306487 10.227192 1.7701908 -14.974829 -4.0833364 1.2233478 -3.7505763 -4.7162275 -1.3696733 -0.82087594 0.23833549 -4.7599216 2.78672 4.0698576 6.833153 -2.1130493 2.3471038 2.831086 7.2220716 0.54119253 15.515966 9.90581 2.610054 -8.70695 2.011395 5.527529 -0.09456402 -7.871156 -5.1058946 1.5001478 9.378865 -10.730979 -3.6707828 -6.447097 9.462082 1.0383633 7.0664515 -5.061222 16.484255 -6.041331 3.2699184 -13.139286 -5.393344 -0.9389204 5.928984 7.4536896	UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate(3-) is a nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups of UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uloseuronic acid.
87633653	3.6435435 6.3137445 2.513396 -12.08447 2.3336585 -7.7296853 -4.5894337 9.242528 -9.730272 5.9482107 8.981708 -14.168924 3.107748 -4.9524083 -2.881334 -7.5858917 -0.74999636 9.522124 -14.109692 -0.9263103 -7.733816 -4.9636803 1.4004676 -21.17379 -3.7039263 11.920625 1.0877429 14.767369 -10.079024 -9.602663 0.9524727 -8.046109 -1.522791 10.128074 11.848195 10.028697 -7.7807713 21.833467 -2.9567041 12.73621 -3.733896 -14.58428 -1.0080975 -4.47445 -17.65834 0.44562006 -4.3844986 5.6677237 -1.8132447 10.51859 11.174581 6.4910817 9.429487 9.802567 7.172553 -11.884909 2.2935627 -2.7473006 1.1500361 -5.2198076 -2.996362 -17.94165 1.6569612 20.948112 9.164304 1.9030867 -0.7507241 -2.3367476 7.022286 -4.379141 0.7237413 -2.0768719 -8.187241 9.631344 -3.8288047 0.8073967 -2.0205119 10.153827 3.1947494 2.544098 -11.076345 -2.7432153 0.8981568 12.094183 3.7548952 -0.9284426 4.6722636 5.03618 19.211807 -10.438813 4.5252404 10.62217 10.307222 -1.9097526 0.84280324 -2.1795983 2.2890108 -0.98719555 8.50419 11.027518 8.280735 7.3313947 -8.87668 -1.990024 -14.91186 9.443234 1.97676 1.7665181 5.6535044 15.436252 -7.705313 8.739185 -14.393252 -3.3194237 0.36922538 -0.6822624 -2.9456282 7.3601832 9.989517 15.629038 18.908401 5.9070606 -8.490453 -1.1400807 6.429899 -24.326286 12.1798315 18.69631 0.6802249 10.518489 19.33049 -11.6196375 -7.013323 6.696128 11.4771 -5.0314193 6.810904 5.323199 22.673595 -0.012829497 -11.222265 1.9402393 0.95951307 8.353413 16.964693 -25.323755 -8.434918 16.623283 -13.5931015 2.4771626 3.608844 -0.9539362 -12.565309 5.0778704 -7.7463813 5.3124046 9.479653 16.82587 24.386461 -1.5263488 -17.88343 4.4492397 -8.498342 -12.327894 11.763425 0.9454288 9.540979 15.738437 -8.415614 11.949097 6.7207193 14.0177965 -2.820913 3.1769257 -4.125991 -1.2730225 22.324059 8.341023 -20.256456 -20.969145 3.3057969 1.8752826 -8.034154 3.0125327 12.435005 8.250696 -5.052823 1.121999 9.012545 14.936046 4.0608883 21.868513 -4.1646366 -1.8430046 -1.0047737 2.6673594 3.6972828 11.404257 8.894505 2.8668008 -11.362495 -0.60463214 5.631258 5.93946 2.8618264 -12.54553 2.2050476 0.07284093 1.4712924 1.8894255 -7.7077193 -0.067700155 8.686304 -16.184189 2.153105 -3.0805597 -11.097549 -4.7187414 15.185148 -6.025798 -6.2271748 11.476623 -9.9575 8.714406 -30.351383 4.87033 -9.021053 1.4516963 -11.271044 11.815627 1.781863 3.1993513 -9.326769 -9.0233965 2.5386925 1.7303474 19.572851 -0.24565323 -7.9264097 0.6217891 -2.5080771 -4.365129 4.748725 -3.4334543 4.3200607 4.6412435 3.8806372 -3.9385622 -7.9376 12.826495 11.246777 -2.1620338 -3.1773481 3.3583782 2.937875 -4.952516 12.08709 -11.266808 -11.299482 -7.4373274 3.369243 -10.030413 -1.579929 -6.573044 9.220153 0.98826396 1.9953513 -10.545309 12.759094 -5.6849155 -9.058141 -6.737947 3.3893259 5.198948 0.99153316 18.444424 -6.8574243 -6.123305 11.170472 -7.9349875 -10.323278 0.16318488 -4.2682314 -3.9755497 13.519609 7.8382554 2.5414307 -3.9857845 10.773399 9.143298 13.859083 4.2007904 9.722477 -1.0579633 5.5669107 -12.433671 9.787235 -0.43879664 6.5613337 8.916264	12-[(9Z)-octadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-[(9Z)-octadecenoyloxy]octadecanoate.
9862170	1.5155101 2.3432353 1.3740034 -7.6527004 1.6622497 -4.039198 -1.5195327 5.40516 -5.115654 3.0834472 3.9683661 -10.00236 -0.25794572 -2.2711494 -2.1179886 -3.7429452 -3.133608 4.141612 -7.766172 -1.0189086 -6.262228 -3.1789694 -0.87002367 -13.348704 -2.3229344 7.7353706 0.365063 8.925381 -5.58451 -4.2636943 2.002568 -4.615763 -1.5876966 5.454813 7.411661 5.5703545 -6.4366646 13.494254 -4.0454044 6.616692 -1.9935875 -9.919811 -0.6774196 -1.8223107 -10.193346 -0.8504174 -2.416342 3.5181384 0.48181185 7.4605393 5.951388 3.2202566 5.2796407 4.9045606 3.806752 -7.7693524 2.1862023 -1.4734386 0.9331201 -3.729123 -3.1796503 -11.111392 1.7879931 12.584764 6.2091722 0.23332073 -0.7007138 -0.36907446 1.7151221 -2.8997076 -1.1430022 -1.5151511 -4.5170593 5.746364 -2.3226914 -0.31738192 -0.35025305 6.597949 1.2514036 1.505311 -6.6685224 -0.648242 -0.11450176 6.4434977 2.42691 -0.5275938 3.9748614 2.386362 12.766413 -5.8663516 1.583041 6.2717633 5.4671183 -2.2856088 0.7807573 -0.7427898 0.14476739 0.957581 4.297771 8.8636 5.07795 5.052692 -4.7362056 0.08091155 -8.049131 5.479203 1.4730344 3.2211945 3.8193936 8.7079115 -4.889008 5.6368237 -7.806379 -1.8286593 1.4353584 -2.106386 -0.78177094 3.86634 5.1086316 10.657583 11.004655 5.5061707 -7.684222 0.78791213 2.2575464 -13.839034 6.6774173 10.210532 1.043768 4.572759 12.361676 -8.228134 -4.0732594 3.5916696 5.4252834 -2.8788555 4.8898487 3.6057537 13.443195 -1.5371509 -8.562916 1.6124511 0.28855035 4.869994 10.255339 -14.737751 -6.0767856 10.54038 -8.255365 1.3187921 3.3316662 -1.3896146 -6.394823 4.0300035 -5.477563 3.0892842 4.953787 9.976891 13.714749 0.020628434 -8.118022 1.8529994 -5.8403707 -7.974871 6.748562 2.2184806 5.4195156 9.203603 -3.5508184 6.6193576 3.1609426 8.732161 -1.913292 0.7252761 -3.1770391 -2.3459313 12.112045 5.481247 -14.024525 -14.400809 1.2117916 1.2943302 -3.930751 1.4144669 6.876676 4.803332 -1.4148738 1.4680854 5.2099795 10.019183 2.5488298 12.37054 -4.058025 -0.5593046 -0.6209798 1.3678119 0.1386445 7.301208 5.710988 2.1178827 -6.4776955 -0.76618105 3.7038665 4.563166 1.7279277 -8.675443 1.1579628 -0.065707654 -0.06500149 0.15521248 -3.6253142 -1.8296378 3.8088791 -9.413228 -0.9399281 -1.4377146 -7.3026605 -0.25395787 8.022633 -4.125383 -3.8387702 4.356183 -4.8262715 4.0471854 -17.896776 1.7294573 -4.762221 0.6791095 -6.8374467 8.249069 -0.33222812 2.1058762 -6.2862144 -3.8005557 0.95843977 -0.30469534 10.381796 0.9629422 -3.4506586 1.8811762 -2.4443562 -3.187355 3.802631 -2.5186367 3.9287374 4.7318797 2.4560657 -2.9100852 -4.358345 6.560612 5.7781315 -1.54505 -1.0456046 2.846775 1.2007589 -3.4777577 4.941856 -7.5001497 -7.361284 -3.1230092 0.66740406 -5.26203 -0.7974222 -3.114605 5.8554645 0.31331182 1.4518728 -6.7674894 7.140485 -2.6043975 -5.340275 -5.083434 0.19056669 2.2512167 1.547807 10.612019 -2.959654 -3.6962683 6.9600368 -5.1625953 -6.3445706 -1.453156 -3.5877385 -2.7467072 9.057622 3.149227 0.46078157 0.4509832 6.520582 6.3131933 7.6016364 3.0854998 5.479045 -0.8139986 2.4015288 -8.38957 5.422278 -0.7121835 3.8688104 5.452018	20-methylhenicosan-1-ol is a long-chain primary fatty alcohol that is henicosan-1-ol substituted by a methyl group at position 20. It derives from a henicosan-1-ol. It derives from a hydride of a henicosane.
50990923	4.4644976 10.684874 2.082592 -6.0399 0.47697175 -7.9560914 -3.8646915 5.8607965 -5.1481133 6.4577856 10.233086 -7.0779514 2.4127579 -0.33830222 -0.20477252 -3.765109 2.8255305 6.3610177 -13.729533 2.8690615 -5.0502305 -4.4595857 -1.8487802 -11.020296 -6.4584947 5.682112 0.9432575 10.762217 -6.3333473 -6.7118893 0.29447782 -4.592703 -2.8091419 6.2287903 11.814684 7.2339883 -1.7925832 13.079039 -1.9980664 4.746773 -1.8803685 -6.611014 -2.9444106 -4.54409 -11.155553 2.0762894 -0.19413605 3.0934784 -2.0782778 5.714393 9.947224 4.7562046 7.4788857 6.39729 6.109371 -7.1553497 0.2539716 0.018749014 -1.6633236 -5.766442 -0.021454997 -11.93277 2.757182 15.326962 4.155989 1.3415085 1.5634754 -2.391351 6.646862 -3.4398613 1.6802092 0.32737666 -7.693215 5.462717 -1.8058509 2.726131 -4.991698 8.877186 3.476695 3.4339721 -5.667226 -1.2405457 1.3533832 8.00588 1.078723 -1.1555245 4.6207294 3.7114713 14.259068 -8.209238 1.4485784 3.9610157 7.641067 -2.4102283 -1.5752325 -0.17752531 4.106172 -1.0198996 6.1176333 5.4122334 7.1217237 4.368994 -7.2730265 -2.4027836 -9.027061 3.5180817 0.67371833 0.7372321 4.690946 9.756985 -5.763627 1.3651367 -10.629652 -2.6265352 1.8237048 0.9628593 -5.9008384 4.9347835 7.1951175 9.012436 13.808728 2.6231844 -6.249222 0.051256046 6.994929 -17.546278 10.408161 14.282252 -2.1578605 10.7358675 11.739877 -5.7252736 -6.308975 5.8371487 11.585389 -3.542912 5.238271 2.1633766 15.422821 3.66201 -5.400244 0.20255736 0.063649245 5.6288447 13.268522 -18.0866 -4.214075 13.310873 -10.794046 1.7096293 3.7118917 -0.04328634 -11.709006 2.5037873 -4.213799 4.6624594 6.744139 12.944186 17.701061 -3.6748188 -12.73943 3.9947126 -6.75004 -6.8741746 9.240593 -0.49508867 8.910304 9.319401 -6.986998 6.748174 5.093608 10.410611 0.9031039 0.87534744 -2.7176137 0.13431972 16.336325 5.4609075 -8.409629 -9.443433 0.030976113 1.7158655 -6.1493855 0.90917206 8.836382 4.256654 -1.0582962 -0.4268754 5.064631 7.070238 2.3945558 14.423451 0.19451405 -1.9566216 1.077571 4.04638 5.2753224 5.6852756 2.7899983 1.8318644 -6.419928 -0.62712634 5.3120522 3.688864 3.968341 -5.046876 0.33440349 -1.2743406 2.4978447 2.3725421 -3.220041 0.6250771 5.193467 -9.3008175 0.91099316 -1.3675897 -3.6913478 -2.5736227 11.734686 -4.086634 -5.3188915 7.2885823 -5.6262555 6.510083 -18.751259 1.5849807 -7.390217 1.226536 -5.922729 5.6547427 3.3636646 3.9096878 -3.9312854 -5.4315157 1.4363055 -0.42789406 13.166293 -2.424708 -7.5314355 -4.044841 -1.1381685 -1.2832444 3.2323968 -3.7134435 5.0888753 3.5982776 -1.4676176 -1.7786825 -2.5089428 9.983263 7.8902774 0.46538398 -0.88204664 1.5589828 2.6522336 -3.768034 7.670133 -8.74905 -7.4939895 -3.3095307 3.1546814 -6.1557775 -1.6294227 -4.8835835 6.195566 -0.2468502 3.9644105 -5.9984694 8.070887 -5.176227 -4.297276 -1.6715044 1.4965427 -0.52479005 3.336359 15.381394 -3.7547402 -6.049453 7.8905525 -3.2994125 -4.051028 0.80563354 -5.1061373 -0.5616506 9.775327 3.4873517 2.6067686 -4.093992 7.5377927 5.8173146 7.630361 0.2018238 7.860371 -2.4461136 4.7415857 -5.621914 2.111323 1.4199407 4.1476517 5.5993085	1-linoleoyl-sn-glycerol 3-phosphate is a 1-acyl-sn-glycerol 3-phosphate having linoleyl (9Z,12Z-octadecadienoyl) as the 1-O-acyl group. It is a conjugate acid of a 1-linoleoyl-sn-glycero-3-phosphate(2-).
25273617	-3.2862747 8.702713 -4.5986733 -5.0157557 4.4477215 -7.7009373 -15.284496 2.9245563 -4.542607 -0.711124 7.656472 -7.768848 0.23337719 10.30992 2.9076536 0.6833659 0.6645082 3.0164437 -14.673088 6.138786 -8.750011 -2.3544912 -0.91590786 -8.578705 -0.8496579 1.6063193 -4.2842813 10.8348465 -1.8371446 -5.720415 -1.6212865 -3.4959903 7.85135 4.7773714 -0.82363963 6.8716607 5.815973 0.89490646 -1.3603352 -2.2761626 -5.051547 -1.6626126 4.620747 -5.4992166 -4.7266192 -4.6731963 11.31858 -9.351725 -1.3087208 1.5480475 7.0641646 1.3025486 10.106788 3.3292685 -0.5547718 1.4779522 -4.489814 -6.636874 -7.2205515 -2.013151 -3.1972294 -2.1163251 2.6204784 7.052858 -2.5110815 2.403737 -0.43486524 1.5887938 -1.4556928 4.3385277 1.0618494 8.394486 -1.0039905 -1.5248166 -5.398827 0.94943464 -4.145022 8.125921 10.501176 10.425688 3.3706803 -2.904028 3.740136 -1.7769394 -3.8647752 -0.5771595 3.867192 2.424972 14.2522335 -1.8416108 -4.5455074 -10.139208 1.5683913 2.6917815 -0.3792879 4.627351 -4.5543785 3.0476427 -7.693499 1.1956178 0.29092577 -4.046867 -9.039374 -5.8921127 3.3427966 0.17283547 1.2425226 -3.1116676 0.40125903 5.209266 -2.617069 -11.177897 -7.8253303 -5.0977144 6.4659266 -4.4743342 5.7068195 4.1530204 -0.46810535 7.0602098 5.055149 -7.626478 -8.1068325 0.89710915 8.126631 -7.8547697 9.122318 6.2341523 2.9905653 2.9600918 6.836396 -1.1197845 -11.440405 7.0436544 11.625638 4.1654077 -2.5781941 -4.1852355 3.8587792 4.659527 -0.68500125 2.134764 1.235192 0.9193803 9.82042 -14.343067 -2.8317502 6.425855 -12.050261 1.7538769 11.727936 -4.5854254 -11.633021 1.2401869 0.66190404 0.004190188 8.368936 1.5182527 -0.6535908 -10.062624 1.0076363 -2.0441055 -10.685995 -6.564991 2.3493674 -7.6283402 17.532227 4.75375 -2.3027165 -1.9946953 -3.056231 -3.5168662 11.342901 -3.7033362 4.664845 -8.129103 4.6855187 -5.353994 -6.9082055 -0.94677424 8.543263 0.75926983 -4.8690367 -5.542119 10.144285 1.1566821 -8.137091 4.862443 -4.068356 -2.0653563 16.017595 -1.0576086 -1.0146401 -3.7039595 -5.5676546 -4.9592953 1.1737484 -5.1857076 -3.4656668 -4.1288633 5.680908 -13.186377 4.557396 1.6575243 2.3432817 3.8083498 -1.2346579 -3.6080484 9.04241 0.8836802 -2.96772 9.258588 5.893592 4.9264317 4.3240223 2.8609753 -4.1386576 3.3342104 -3.6276665 -2.2345667 7.451261 -16.17619 -7.9731092 -5.048828 -8.285561 1.4786501 6.6673284 -9.715902 3.3745577 -5.768609 4.8612757 10.797737 4.8068995 -1.0751818 -2.1867454 0.5779515 0.8115878 2.6259654 -0.527406 4.6042385 1.3150735 -9.769922 -4.109215 2.7683215 -0.50245965 -1.5444554 7.8897114 1.0071584 -7.70798 0.7163873 3.7994652 6.954322 7.3116455 -4.5546174 -7.080882 -2.1111038 4.9839745 -2.9290783 0.12801993 -7.8433685 0.05227718 0.34503037 -5.4592104 6.6939406 -6.113064 -3.1162736 -3.7037396 1.2224317 0.5746801 6.635722 2.221613 -4.1432257 2.4751384 9.480435 17.695446 -7.147746 4.440442 5.7384777 -6.1316195 0.51657027 -8.0596285 -9.846698 -6.3639617 8.195121 3.3105688 0.0918458 5.3456907 -3.747239 1.9552495 -2.964788 2.725902 6.778005 5.1045866 -8.530328 6.391304 -1.9500656 1.0479871 5.984743 -0.49459782 1.7154057	(S)-sertaconazole is a 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of sertaconazole. It is a conjugate base of a (S)-sertaconazole(1+). It is an enantiomer of an arasertaconazole.
16081994	8.0651 5.627626 -1.4923569 -1.8499215 -6.8281817 -2.9059932 -5.698774 -3.2298517 3.9745734 10.046037 11.844188 -9.301571 -3.7312717 16.52824 3.2901652 0.3265987 20.498095 -2.8124743 -11.344107 4.895178 -4.6754518 -14.682701 -10.586158 2.856849 -11.1653185 3.1667876 -2.3621778 18.97244 0.9378036 -7.8505445 3.9102523 2.3531625 -3.1644588 7.898593 15.130796 -2.552167 -1.5213019 5.7390866 -5.853282 -1.4044819 -8.252748 4.6841803 18.722525 -6.7879815 -2.5316505 -4.828518 0.470507 -1.557276 -2.454139 4.0404778 7.778503 -7.702575 5.0336795 0.83965945 1.4872748 14.577244 -2.1171138 11.535243 -1.4736409 -0.3614732 10.238673 -9.364721 -4.8601 18.667538 -4.024379 -4.8953705 5.0912967 6.18723 4.200867 -4.797447 -9.354486 -0.3184729 -9.383202 -3.1634777 7.666891 -5.779167 0.91459364 15.681581 6.0467243 7.224967 -4.2694116 -1.8069212 -0.74883294 12.453102 3.1291413 -7.7907777 5.363362 -7.7578764 16.310488 -4.5599303 6.176644 -1.961619 -8.151755 2.4062846 -3.3555386 7.489443 -0.6784039 5.580796 -6.3498507 -3.7840152 3.3106954 -14.95024 -8.540903 3.4108808 8.800252 9.444282 -7.8078327 -12.736721 -5.970969 12.070037 -10.472822 7.40125 5.9184437 -1.9939452 10.722281 -8.136065 -0.92622054 -5.1026525 8.528799 10.861509 2.7164097 5.948927 -5.2073154 -3.5153432 13.015528 -14.826847 12.882537 1.8601469 -4.080421 11.378352 -0.13313484 1.3123465 -13.876316 3.831069 13.565251 6.420133 6.0502887 5.102704 12.568452 9.61813 -7.6466837 -1.6108404 2.476571 6.3819313 0.0084738135 -6.668935 -9.791489 6.921519 -6.281768 -3.055603 -8.793897 -1.605308 -9.479618 5.4535294 7.82172 -3.3976102 5.75838 5.909179 9.293856 -6.8858366 -4.765834 3.7535195 -7.2743454 -4.8163037 -16.350525 1.5133549 13.853159 3.4216263 -8.032679 -6.72717 0.9965736 8.918961 -0.26080233 1.1870105 -5.5301585 -5.715362 -3.8308146 8.227478 -2.2358956 5.480873 -7.229932 6.3766117 -9.9728 -0.75443065 7.7553306 -1.0387136 -8.1347685 3.540311 4.2827954 2.1214507 10.951817 5.729331 5.490902 -8.832911 6.410187 0.13662851 11.634511 -2.960108 2.388322 5.4837666 4.5940785 3.9293423 6.391579 12.6532755 4.626615 4.9071727 8.566553 -1.798144 3.3680146 6.67041 1.032148 -1.453566 -8.003507 -11.26368 4.1517887 2.0598857 1.1962328 -4.106534 1.1055979 5.3254166 8.4929 -8.324261 -6.2348795 -1.4497021 0.4615604 -13.168001 -3.7163036 1.3423338 2.2150302 8.717912 -1.2176758 0.5126208 6.716994 -4.486523 1.8963822 5.4071517 4.9255843 -0.46288332 -4.2412977 -14.306698 -7.461818 -0.8523822 -10.001206 3.3702555 -9.227526 -4.1553764 -0.27420393 8.496283 -5.308106 -8.689905 2.9349873 2.7948184 -3.8695831 2.8550904 1.0805476 12.958288 7.5550056 -5.846476 3.272175 -0.692474 -12.287626 3.126504 -7.5375075 -0.124741554 -7.399265 -7.6273828 3.1010873 -1.7532052 7.062241 -3.376914 0.52193785 -2.9350204 -4.810503 13.640744 8.791064 -1.7350293 -3.2176716 4.0213914 -5.2946863 -8.844295 -16.954626 -6.1108327 -2.6240654 2.3402095 -2.2594762 -8.026274 -17.706772 -0.4649598 13.182333 5.521331 5.2575493 -3.460571 18.327236 6.5783644 -6.6169367 -17.663826 2.2247155 -5.7819414 2.0594854 9.99259	Hyperinol A is a hexacyclic triterpenoid that is 13,28-epoxyursan-28-one with a terminal double bond between positions 20(30) and is substituted by a hydroxy group at position 3 (the 3beta,19alpha stereoisomer). It is a taraxastane-type triterpene isolated from Hypericum oblongifolium and exhibits enzyme inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a hexacyclic triterpenoid, a gamma-lactone, a bridged compound and a secondary alcohol. It derives from a hydride of a taraxastane.
873	-1.1819762 2.3608546 -0.6642466 -2.2558234 0.18097116 -3.568858 -2.4846137 2.3778067 -2.178184 1.4830643 1.5650849 -2.9884167 1.1143128 3.0479977 2.0714884 -1.8721476 2.1995854 0.8147666 -5.022103 2.208407 -2.250548 -2.1995604 -0.18447845 -4.4050336 0.5508818 0.041097045 0.37309134 3.7414727 -1.7436013 -2.4402194 -1.5894825 -1.0429215 1.8916378 2.2316322 0.14228047 2.5664737 1.1526697 2.4643502 -0.25119302 1.3668535 -2.4163637 0.79102534 1.8523185 -2.1376512 -3.2516694 -0.6030222 3.0713882 -0.571151 -0.8863994 2.6428735 3.1139557 0.987411 1.5101578 2.3932571 -1.2153977 -0.058172558 -1.6980647 -2.4802163 -1.7494473 -0.6719525 -0.4409225 -1.6822538 0.58699995 1.9197316 -0.68913305 0.8872461 -0.43949872 0.12803906 0.08968685 1.5407202 1.0434686 2.078016 -1.5245993 0.49093613 -0.8187549 -1.9951495 -2.287877 3.0121071 2.4393435 3.2100837 0.48352703 -2.460772 0.29556552 0.16307339 -0.613817 -1.084469 0.3674108 -0.42909715 3.69885 -0.7984607 -0.23951745 -1.3845876 0.77751905 1.036769 0.6763153 0.59855485 -0.12063621 -0.08243309 -3.41712 -0.46068835 -0.3681568 -1.604151 -3.5527062 -2.2171507 0.8345652 0.9818541 -0.2891707 -2.1292315 1.2961625 -0.024558693 -0.99205613 -1.8844653 -3.0268433 -1.2658606 2.0413353 -2.2135453 2.868708 0.80680114 -0.029173702 3.7111166 1.0475166 0.2869626 -3.0665593 -0.9463719 3.2647107 -3.4650989 1.740583 2.900427 -0.20712614 0.8588538 3.3355227 0.2801194 -3.8103561 0.27784908 4.055636 1.8972021 -1.398254 -1.6438265 3.9129162 2.5066772 -1.949727 0.3833465 -0.09723964 2.776428 5.503488 -5.344266 -1.41714 0.98651856 -3.9688687 1.7984234 4.4287133 -2.9330494 -7.0634437 1.2891873 -1.5592756 1.0890859 3.2488596 1.4817406 2.2546778 -3.6041915 -3.2808547 0.18836357 -1.2530694 -2.557713 2.6714752 -1.6608908 5.9966416 2.5351405 -1.7484472 -0.7213992 0.0887515 0.67802835 3.3623314 0.059688725 1.0799179 -1.5636989 4.166565 0.91028035 -3.8738697 -1.2001923 4.7098866 -1.453704 -4.3339095 -0.26622462 3.3730693 0.7481998 -3.6932993 1.1671444 -0.6988859 1.4042077 4.307801 1.0624166 -0.051029846 -1.501852 -3.3681686 -0.16157016 2.3045428 0.76490116 0.17286754 -0.9348129 -1.3408387 -4.2699766 1.4360042 2.369016 -0.77272695 -1.0238382 0.74844456 -0.57852346 3.505595 1.7056738 -0.24445944 3.7540996 0.7871553 -1.0816491 2.8972073 -0.69080055 -3.1817434 0.41498062 1.994999 -2.2305102 0.5943383 -1.6402224 -3.6372416 0.9881954 -5.1412873 0.37235093 2.0125883 0.8064403 -0.46575713 -1.4283422 1.4791092 3.2039213 -0.28269747 -1.4579937 -1.342444 0.3396243 0.3545947 0.24075037 -0.26021782 -0.7485255 0.18219158 -2.0350378 -2.0148323 0.0144533515 0.77743995 -2.190805 1.2941619 -0.46141845 -2.0637484 1.5778887 2.1663463 2.7456024 0.17186972 -0.14539027 -1.6270947 -0.69206285 2.9402037 -3.1310198 -0.69648695 -3.4165914 -0.24242145 -3.1236057 -2.6600678 1.2714133 -2.606899 -0.48670253 0.14769837 -0.24243617 0.93091834 1.0547727 0.22497222 -0.103141256 1.983058 4.736377 4.015805 -0.37690523 0.48799253 1.5847667 -0.550857 -0.9047256 -3.9675624 -2.7755153 -1.628483 1.5481936 2.5366979 -1.8294376 2.5030339 -0.62823683 3.6936123 0.14453511 2.6158152 0.43115085 3.2797062 -1.0957154 0.7093453 -2.3698635 1.4879321 -0.6481847 2.4306746 2.9859176	3-(2-hydroxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 is substituted by a 2-hydroxyphenyl group. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite, a fungal xenobiotic metabolite and a plant metabolite. It is a member of phenols and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(2-hydroxyphenyl)propanoate.
5459937	0.02525838 1.4164139 0.9981429 -3.7248867 -0.6694905 -4.289592 0.0054070055 2.8034704 -0.9972499 2.5813115 2.618275 -2.4596188 0.79744166 -3.5307195 -0.78834474 -3.2462442 0.5470376 -0.51814234 -3.7569387 1.5473199 -3.27836 -5.314885 -2.5806835 -5.92248 -0.75814927 2.6277587 3.5680413 3.5994015 -1.65275 -4.8808656 -1.7863202 -4.0181413 0.5181297 3.4316416 1.5844479 3.3908577 -0.1894027 5.78929 0.47569495 5.8938236 -2.1013303 -0.80872095 0.4239361 -0.6571502 -4.163352 1.0485908 -0.30688596 0.6800284 -1.8737432 3.0634384 4.005811 0.8130105 2.7407806 3.7067425 3.4911354 -0.9778214 1.8907598 -0.37454256 0.19301197 -0.83765703 0.7491944 -1.9464663 1.4281735 1.9523575 -1.4930356 0.8833729 2.1929967 0.18042877 1.9082687 -0.11147655 1.9254783 2.0541623 -4.31425 0.5546148 -2.2198806 -1.2777511 -3.8009145 -0.15111308 1.0586284 1.5792274 -3.5966194 -4.412818 -1.9972523 2.2703853 2.710191 -1.619575 -0.9933522 2.4764848 2.3131618 -0.8286098 -0.9477391 2.9361024 1.0894176 3.4325616 -1.2172606 -0.008519188 2.294539 -1.5464064 -0.3936416 0.1428464 2.3161526 0.011375524 -2.7358556 -2.1123352 -3.2497776 -0.18645926 -1.6929559 -2.0596464 1.1443624 4.2516313 -2.7816212 -0.0006450638 -4.7442017 0.24424653 1.7997864 -0.7716584 1.2722527 1.9352813 0.4097399 3.991787 3.796601 -0.59244895 -1.739861 -1.8612635 0.9106692 -4.8385224 4.7348366 4.1575813 -0.40426648 3.3671737 4.1457734 -0.9288793 -4.2184463 3.7513227 3.4362218 -0.03953681 0.12353449 -0.17410034 9.113217 2.1827402 -0.8643006 -0.7381851 -0.60183936 4.6344914 4.601852 -7.2253437 -0.9813211 3.8182185 -2.44099 0.7873039 0.66403073 0.53722626 -3.2581372 0.72232383 -0.5889275 0.19741474 4.7230754 2.7866364 5.867922 -1.9075851 -7.1180863 0.9207742 -1.7350065 -3.7399957 2.5097349 -3.3234353 3.249081 3.6664116 -4.947365 2.2908359 0.58645785 2.9694943 1.7192863 1.4208698 -0.00082972646 -1.079231 6.222785 4.985826 -3.2416148 -5.354333 3.3030555 -0.5778805 -3.47171 1.9218168 2.5947008 1.4346197 -3.160665 1.2889526 0.66939604 2.8082108 3.7689245 4.837162 0.6706271 -0.32232076 -2.4841073 0.54834324 2.8923445 2.6268961 1.1802235 -1.0611957 -4.983637 -1.3585048 1.8308843 3.937069 -1.2737683 -2.2249632 1.910285 1.6804097 1.1015517 2.3867838 -0.8736531 -0.36055836 1.2320328 -2.922466 2.4310992 0.27613264 -4.0376625 -2.7471044 2.4478514 0.84173197 0.23742786 5.105022 -3.9531918 3.1572924 -5.3481083 1.1919683 -0.49277398 3.0769603 -3.0818708 1.2440536 -0.28628117 1.1459404 -4.303825 -3.1468182 1.6737639 1.1031066 3.4989333 -1.1410602 -2.073776 -0.08756572 2.5931854 1.4469584 -0.4241944 -1.2374548 1.5627978 -1.8000569 0.84226173 0.34250072 -2.1668835 1.2531295 5.098337 1.1543034 -0.7582946 0.62115777 -1.6428944 -0.7061039 4.0056453 -2.0138934 -0.29060712 -2.694894 1.5710026 -5.028723 -0.009432018 -1.3376356 0.501807 1.2787117 0.8315314 0.57775587 3.567342 -3.0952098 -2.058076 0.61856306 4.788358 4.4364147 1.9821364 0.9998807 -0.9806314 -1.196067 -0.6068391 -0.3083293 -3.5527623 1.5580916 0.22293818 -1.424187 3.2514787 -0.36603957 1.5263344 -0.26761937 2.921444 -0.69853747 7.229317 -0.09545409 2.4760718 -0.81732976 0.12046163 -4.861576 1.6001085 0.5180589 3.997919 2.7530735	6-acetamido-3-oxohexanoate is a 3-oxo monocarboxylic acid anion. It derives from a hexanoate. It is a conjugate base of a 6-acetamido-3-oxohexanoic acid.
9905947	-1.3178546 2.713874 -4.3479123 -6.4232388 -4.558161 -4.431114 -4.1492844 2.8876588 -0.6473873 2.9251227 7.242103 -8.002352 4.525318 11.379334 5.375151 -4.1518245 5.9769955 0.964882 -12.799099 -1.1349663 0.4537756 -7.1226535 -0.6995884 -7.646488 -0.20742181 -2.466025 1.3804476 12.597921 -4.165644 -4.618471 -1.492718 -0.021746315 2.508019 3.321969 4.2325826 5.931113 -0.4759296 2.8786776 1.3053805 -2.5398438 3.9845753 -1.4076257 -0.09261084 -9.978281 -2.2473292 -0.64558595 4.7530284 -1.9361653 1.932458 6.7017446 7.2684884 -2.1362457 4.558165 8.437331 0.57322454 0.8450712 -5.0426846 -5.270939 -1.4939812 -3.5493731 -0.2997857 -2.9426777 -2.5988193 4.9525266 -4.3488846 0.8491523 2.8811295 2.4791358 0.45903403 4.455283 6.281161 1.3960901 -6.04161 -0.60721785 -2.9614334 -3.383655 -7.8200297 8.400454 9.235229 4.765689 -2.2086854 -2.8117986 -0.92549086 3.5636945 1.4855161 -0.11121767 0.49827167 -4.4827046 8.446346 -4.3731465 -2.547001 -1.651244 3.7437065 0.20533772 -0.114061885 2.5667036 4.5126376 1.6240401 -2.064818 0.09701526 0.7450537 -7.6077704 -9.676186 -3.2495797 2.8341265 1.9257107 -0.50524825 -2.9523427 3.1127372 -0.16572708 -4.1587305 -1.1992754 -7.1791997 -2.561599 2.8848019 -3.9612892 -0.6716896 -0.43000546 4.1609507 10.326731 6.9053836 0.28458968 0.933007 -0.18914986 5.614202 -10.570552 7.644133 5.5647645 -2.6143944 5.2737865 5.36751 -1.1541126 -9.987211 -0.06604859 12.019001 3.295522 -0.4532128 0.9916191 12.029912 11.700325 -7.2354574 -2.0380597 -5.0308604 5.881868 8.115841 -13.989896 -3.5644734 0.42362842 -9.934023 1.4506286 2.6997843 -2.6620739 -19.084215 5.5407543 0.9368918 -0.54056776 6.6252103 6.2589183 4.3606167 -8.723098 -6.6559873 3.7318704 -2.1492634 -5.8886647 5.728351 -2.7836127 5.888394 7.2877626 -3.3526733 -2.348127 0.67036915 5.303334 3.169811 -0.07952462 -2.8535864 -2.7699618 7.9521303 5.3619394 -3.4331946 1.7093923 2.7533906 -1.3312505 -9.206915 -3.85755 4.396206 -1.6596346 -7.939939 5.4521575 -0.1433134 1.5362467 2.4542236 6.775027 3.1989183 -1.8009604 -3.976957 -0.5604946 6.1904707 -2.7819982 0.51563144 1.4032073 0.7994478 -6.1989 3.0598888 4.1818814 -2.171532 0.09919142 0.76539123 -5.9263115 4.6445026 0.24622 -2.0353234 8.552846 1.4250478 -2.86408 4.933894 -1.1871036 1.9300628 2.6771321 2.8358378 -2.0132275 0.65077883 -1.1872355 -5.22923 2.038288 -9.483376 0.79733133 3.9436448 -2.0148458 0.9656459 -4.234855 3.6813166 7.091317 1.1961086 -6.381508 0.42267638 0.018045157 -0.49326319 -2.4844294 -0.22147658 -6.242263 -1.0598487 -2.5140777 -4.830517 -2.1762178 -0.7622708 -1.214645 2.7254205 -0.29516062 -2.826827 2.8030205 3.1688492 4.0525637 1.5284796 0.89965063 -0.62933135 -2.5021603 4.6699786 -5.414483 0.24865451 -5.430184 -0.50522363 -10.100672 -6.9392843 3.22732 -4.779607 5.1940823 3.977569 3.2425306 1.2044542 1.4888891 -0.6088485 -2.0433795 2.289983 10.342631 4.3931966 1.3074852 2.87213 5.0407434 3.8381786 -2.538742 -12.640297 0.59338 -6.670519 3.186912 7.3325357 -4.7654862 0.6878554 0.3516293 10.758438 4.156083 3.070135 2.9892952 7.627856 0.11756476 0.5200471 -7.3839574 4.4036293 0.851365 1.9851993 5.3276634	Phosphatoquinone B is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2, a methyl group at position 3, and hydroxy groups at positions 5 and 7. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of phenols and a hydroxy-1,4-naphthoquinone.
11020495	4.1892414 2.1162128 0.17682526 -2.2590466 -3.4476821 -1.7159534 -0.8403012 -1.52022 2.6707363 4.7096176 6.139164 -3.0178592 -2.9228115 6.416451 1.6019409 0.7770119 9.913121 -1.7161765 -5.804611 3.4284651 -0.9130322 -8.928599 -5.862185 2.1260667 -4.601794 1.2072102 -0.2157157 7.944412 -0.17617215 -4.832044 1.9589281 0.5765203 -2.3821437 4.2587824 7.2877536 -0.8652569 -1.8807555 4.761007 -3.6172414 -1.0987201 -4.2889414 4.133676 9.029424 -2.2639139 -0.9592835 -0.48734915 0.1570327 -0.2701947 -1.7833877 2.5630498 3.8736129 -4.600274 3.193344 -0.60689867 1.3508786 7.525984 -1.7848839 6.9800563 -1.5316784 -0.32831204 5.9915404 -3.6745372 -2.1798098 10.912723 -3.717802 -3.086587 2.0563202 2.9650445 0.66745925 -2.859938 -5.664614 -0.41568664 -5.924712 -0.2232079 3.7531676 -2.2685585 -0.54137814 6.3267903 2.7691932 3.7746832 -2.9337375 -0.065059155 -0.9038024 6.6182957 1.4104631 -4.280802 2.1579628 -4.573757 6.7817516 -2.2782412 3.4623556 -0.09199089 -3.6227772 1.5431993 -2.0069547 4.767582 -0.103866376 2.797002 -3.5999138 -2.000642 1.9553837 -6.970875 -4.097249 1.3546004 4.678035 4.3468785 -4.5854936 -7.0127916 -3.3124437 6.7888865 -5.792385 4.584244 3.2744951 -1.0402045 6.3615127 -4.029049 -0.12788244 -1.1956198 3.9357462 5.275852 0.9271379 3.5889065 -2.0096972 -0.13757478 6.4469194 -7.772166 5.181677 2.0148263 -2.4929714 5.567618 -0.070555404 0.51599866 -6.9305596 2.1724548 6.2066336 2.2314138 2.9204047 1.612307 6.581378 5.2137947 -3.2287388 0.49467516 -0.14902365 1.520155 0.08422929 -3.6832824 -6.2349224 4.1749167 -2.2847564 -0.9632274 -4.272974 0.21488447 -3.9529927 1.8097241 3.4718928 -0.3956126 2.351435 2.840166 4.3376446 -3.1105106 -3.4251692 0.75257164 -3.3335059 -0.7371641 -7.4435096 0.39425454 7.6084075 2.2539544 -5.7576246 -3.349588 1.5391753 4.5542483 0.591586 0.24561025 -3.1280031 -1.3259355 -0.82252526 4.8020644 -1.2479213 1.3045472 -4.2960415 2.7045653 -4.8836584 0.42127627 2.2795908 -0.2215264 -4.5763416 1.3843579 1.614614 0.96893233 5.310209 3.1577873 1.9180437 -4.660307 4.5317245 0.5573935 4.249818 -0.57763135 1.951216 2.4125068 2.8022008 3.409192 2.7695804 5.3219137 2.9027846 2.4636421 3.6797202 0.42718843 2.7597473 4.4361596 0.46140766 -1.308157 -4.1869636 -4.90052 2.275455 0.9840806 1.059488 -1.8861611 -0.43286237 2.0244637 3.000887 -3.2751775 -1.6506895 -0.22580574 -0.47203624 -5.335486 -2.1385667 2.0072463 0.880768 5.3550158 -0.18200067 0.37829858 1.6414614 -1.5832269 0.6697697 1.605624 0.9851079 -0.025812931 -2.7081182 -7.361035 -2.3734808 0.8264402 -2.9293 1.7288995 -4.27412 -1.9957925 -1.7536851 3.5546618 -2.56987 -4.1969924 0.85917485 -0.18179256 -1.8957297 1.5339718 0.5959765 5.399096 2.9082158 -2.2739122 1.6820548 0.70994544 -6.3176823 0.86817527 -4.3426867 -0.76887363 -2.3836432 -3.115831 1.9436005 -0.7509788 4.0532546 -2.3054929 0.6538561 -2.038724 -2.502734 5.403033 3.726229 -0.588482 -1.4088044 0.8301737 -2.3630338 -4.0797205 -6.9144735 -2.404651 -0.27989274 1.4664614 -0.9126948 -3.917842 -7.297731 -0.069942474 6.569498 2.939511 3.771313 -3.4749718 9.604904 2.423526 -3.7910135 -8.653584 1.2228348 -2.3845665 1.141548 4.6440287	(+)-isoafricanol is a tricyclic sesquiterpene with formula C15H26O, that is isolated from Streptomyces violaceusniger, S. malaysiensis and Leptographium lundbergii. It has a role as a bacterial metabolite and a fungal metabolite. It is a carbotricyclic compound, a tertiary alcohol and a sesquiterpenoid.
5484725	2.806542 6.0336585 -2.2259223 -4.5720077 -3.0619607 -3.008717 -4.857805 1.188741 -3.179149 0.7920449 6.537492 -7.062048 0.32145017 8.520884 1.1731352 -0.42641282 2.5810692 -0.87676454 -7.995323 4.5473113 -5.9557934 -1.9206907 -2.52879 -4.5252547 -2.6343966 0.6970694 0.26367214 9.116455 -1.7442517 -3.9647808 2.931397 -1.7463144 -0.62307227 5.752796 5.164358 3.812812 0.413264 2.270968 -2.9904125 -0.2731393 -2.0918736 1.1889933 0.6828413 -5.123397 -1.6515315 -2.4900982 5.1795845 -1.778996 0.68726045 5.399455 5.339012 -0.14502306 1.3921547 2.5813465 0.45218492 0.47352478 1.3180953 -0.96888363 -3.1086888 -1.4355674 -1.0558388 -4.159902 0.89229786 5.3448687 -1.1420249 0.31285483 2.6196356 2.4100916 -0.41938952 0.5619762 0.20363672 3.894543 -3.2494404 -2.0178404 -0.7974509 -0.9252154 -4.798745 6.6977777 6.089009 6.854544 -1.781718 -1.3811913 -0.42129037 4.467814 1.6812153 -5.0067115 0.95259935 -1.6143191 11.678515 -3.7652597 -2.152094 -4.3984394 -1.7411772 0.6553302 0.6628736 7.304311 -0.9819777 1.6836317 -3.0102398 1.651863 0.78879046 -6.738613 -4.8166447 -2.415787 2.3196948 -0.9451094 -3.5206592 -2.1232066 -1.5045747 2.6426806 -3.2044833 -4.2118387 -3.9989429 -0.64889765 5.0691957 -3.4435606 0.58871603 2.114871 1.6192906 5.745902 2.2282205 1.9851018 -3.7384324 0.13328728 5.3910007 -7.3109007 7.855549 6.3458557 -1.4294802 3.503151 6.606808 1.1041498 -8.676698 2.892071 5.5512853 0.5919696 -1.202808 0.80624986 5.7039843 3.5638704 -3.7763119 -2.4363365 -2.469135 3.65112 4.3838463 -7.6129217 -2.090181 3.5012455 -3.6539948 1.526642 0.535675 -1.952317 -9.950048 3.3486068 -0.30787233 -2.3113613 2.422183 2.6963093 2.4173276 -5.3551593 -2.901958 -0.44566897 -4.7160773 -5.0251536 1.1130091 -2.3657985 5.2424293 4.0111127 -0.6920892 -0.38722855 -2.557311 3.1107695 2.6809947 -0.9930186 -1.8630433 -1.9670603 2.9170957 5.6051297 -4.992952 -3.5420148 3.839834 0.5134545 -3.599809 1.7073606 3.67615 0.16270263 -1.2122909 2.9134424 -0.06283 5.0015497 3.363078 3.1992245 1.3170929 -3.990952 -1.5867698 -1.4630295 0.86043656 -0.5364703 0.25763458 -0.1608454 2.4981887 -1.4655008 2.7326913 3.150279 1.4428663 1.691728 -0.74182993 -1.1519322 2.373125 1.9769739 0.064937666 0.17472148 -0.09980209 1.3764714 1.5334798 2.8676596 0.098471105 1.620872 0.6839069 -0.018635377 2.4213817 -3.8273783 -4.0031505 -1.1815199 -6.8090353 -0.54415095 2.4507048 -0.8345548 -2.5415678 1.0846893 1.7157284 4.3664656 -0.13720776 -2.5490608 2.2031395 -0.26228413 0.5471694 1.185336 -0.09842646 -2.234747 -0.5275743 -2.285374 -0.14364666 -1.4684461 0.29283366 0.0694343 1.2626873 0.77128816 -2.0307708 2.2270455 1.5255778 4.169169 5.2546344 1.0077386 -3.1341233 -0.93065 2.6516273 -2.7583795 0.6692021 -1.4428833 -0.46921533 0.5157615 -3.3268805 2.0873914 -4.4766374 0.64118177 -0.11454943 -0.1910912 2.700289 2.1997473 1.9922903 -2.7969725 -1.4856889 3.8908958 8.126024 -3.0529926 1.8888028 1.2135783 -0.0041555203 -2.4691138 -7.1351066 -3.3934112 -4.4146833 5.147595 5.730436 -2.4847312 -0.7028148 0.13371032 5.644163 0.9055547 2.9345493 1.2266035 6.965135 -6.4922233 -0.9751891 -6.76028 -2.2812705 -0.028560013 -1.0050622 3.5100648	ICI 118551 is an indane substituted at position 7 by a methyl group and at position 4 by a 3-(isopropylamino)-2-hydroxybutoxy group (the 2R,3S-diastereomer). It has a role as a beta-adrenergic antagonist. It is a member of indanes, an aromatic ether, a secondary alcohol and a secondary amino compound.
91861504	-2.3271275 9.6331835 5.842348 -0.01698343 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.154688 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.85716 2.209417 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.8504305 -6.4560146 11.793383 2.688532 -0.2751307 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.50187665 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.128675 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.723725 1.2086354 -8.1484165 -18.997438 14.477346 -2.0348854 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.8849636 -6.885982 9.922898 4.7550173 -0.0877838 -4.358305 11.021786 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041644 3.8765008 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976498 18.285799 26.465322 6.0833225 7.5749354 -4.065649 17.140242 16.221905 -10.916313 0.7550254 5.9930053 4.4381943 26.932388 -7.2063165 -10.398538 18.721073 -15.5276575 3.4320884 12.275757 4.8924317 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.24226 -21.038948 1.776036 -9.642932 -0.6868724 7.006269 -2.864933 35.146343 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892763 -3.8947146 -3.8307428 2.0962124 14.157764 13.696691 -2.9476354 -0.74037 -13.8894005 2.8463154 -12.124666 -0.4190532 1.3232123 -5.320441 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092333 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.6558532 -16.437561 -7.2368507 -5.533235 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576841 -2.7598069 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.997363 -9.8645935 -7.671033 3.9322753 -0.30997434 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264681 -0.6336341 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Alpha-D-Galp-(1->3)-alpha-D-Galp-(1->4)-D-Galp is a galactotriose consisting of two alpha-D-galactopyrase residues and a D-galactopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds.
74964	1.404076 0.26881048 0.3346611 -2.1738622 4.502574 -0.9306425 -1.359514 1.2773501 -3.8586698 1.7559611 4.247054 -4.7569327 1.1713967 3.2757897 0.094763055 -2.4801812 -2.3900137 1.2701297 -6.6391544 -0.19526851 -1.0388132 -3.4739506 0.020398527 -3.584396 -2.0570903 4.2290597 -1.4155452 4.760733 -1.8755913 -4.5641766 0.23972431 -3.1148942 -1.0499487 1.4958469 2.9659007 3.5080416 -2.5505562 8.378054 0.02887468 3.3608391 -1.6844556 -4.0098643 -1.4897033 -0.49223518 -5.4215918 1.2393231 1.3857712 -0.7694612 1.2911224 0.43507835 2.980906 -0.36566046 4.043916 -0.044858187 3.1532931 -3.7114246 1.1174204 -0.6340103 -0.30890536 -2.5602639 -0.23982553 -5.2208557 1.8814226 5.661088 2.498409 1.7000098 -0.9476246 -1.2933912 0.9648121 -3.0856416 -1.1892512 -0.9542984 -2.1366212 2.957265 1.145144 1.5803361 -2.32122 2.0756104 0.72787803 1.9053795 -1.9034771 0.8232921 -0.07790482 3.8646433 0.046294235 -0.28350666 2.8370547 0.43369606 5.7687483 -1.2481009 -0.8397451 2.6289053 3.5592394 -1.5925982 -0.7185844 1.4851907 1.6651549 1.4184239 2.885567 3.7077324 1.8399261 1.5097669 -0.19515154 0.8841608 -6.006397 2.8203304 0.49383414 -1.7172047 3.0007226 5.571026 -3.8855712 1.7893357 -5.351927 -1.7746173 2.5876212 3.5567107 0.009571267 2.7983747 2.0067313 3.6117337 5.994871 0.5834143 -2.8099818 0.81604254 1.046449 -10.981902 4.8660016 6.3884106 0.9045707 4.1430836 4.5393286 -4.3485823 -2.2899594 1.0450037 1.9042169 1.3069602 2.8114822 0.8053862 6.543186 -0.02519925 -4.0549808 2.509791 1.0028752 1.0616515 5.8320813 -5.718562 -0.9457224 4.795413 -3.8992069 0.509436 1.7739551 -0.8537066 -6.4369392 1.690264 -3.3503652 2.4860797 0.38393283 4.3373833 7.595712 -0.28067625 -2.3744068 4.1683064 -3.2772286 -4.1389885 4.564971 0.15207537 0.8653972 6.2013197 -0.2981021 4.227051 4.429293 6.5672917 -0.21019259 3.2216368 -0.30878907 0.7889731 8.61314 1.6799165 -6.007374 -6.0542994 0.8872016 1.725626 -2.5768628 -4.100126 4.3809023 1.5524344 -4.622562 1.7709708 0.5481578 3.5622761 4.2493353 6.960544 -1.5789266 -1.4787595 0.79134214 -0.26936328 -0.7381885 3.9204504 2.6591792 1.328945 -1.7857457 -1.0915135 0.66252387 -0.6020728 2.3579736 -1.7450112 0.43633926 -0.80673736 1.3733294 0.5753214 -2.79767 -0.19395542 1.6181259 -3.289751 -1.2317009 0.7363129 -1.970467 1.3206229 3.8230505 -2.137894 -1.2440919 2.9079847 -2.1905472 0.18850458 -7.0673394 -1.1752673 -3.031287 -1.0254773 -0.41926026 2.333096 2.9185817 1.6889417 -1.8500803 -2.907355 2.0454187 0.7289714 4.2166553 -0.06353518 -3.181092 0.4097947 -1.5818669 -0.7205648 2.2586932 -0.96155095 1.1987995 1.5258381 0.85766816 0.18018532 -1.3297371 2.3841667 0.48982024 2.8192832 0.6084005 1.04261 0.75473666 -1.1209681 2.1959226 -1.5452042 -3.340114 -3.496524 2.237994 -2.2216914 -1.7256702 -3.46773 4.709701 1.0326568 0.79381394 -4.3442764 3.872287 -0.049240828 -2.858651 -2.0187135 2.198509 2.5443957 0.791232 3.1630235 -1.0957131 -0.6959479 2.7977285 -3.8419557 -1.7233263 -1.5369254 -1.8349929 0.37888408 2.9724305 2.2049282 2.9083426 -0.60953385 1.4468483 1.7521284 4.7674427 3.079083 2.9275458 -1.5115367 2.9340286 -5.0337605 -0.52828044 3.117886 2.0567229 2.411078	Octyltrimethylammonium bromide is a quarternary ammonium salt whose basic unit comprises an octyltrimethylammonium cation and a bromide anion. It is a quaternary ammonium salt and a bromide salt. It contains an octyltrimethylammonium ion.
71492247	-1.8303976 24.434679 -0.5931519 -17.68991 -0.18780376 -27.964401 -21.237423 14.390334 -3.028986 7.5482025 24.074928 -28.549639 2.9696584 20.66237 8.73114 -4.750676 -1.2499701 -2.3321373 -39.427795 15.482088 -25.867325 -6.9536853 -14.879434 -20.566946 -16.44718 -3.4530842 -4.961463 29.968594 -4.520868 -23.502834 5.795468 -2.930778 -0.32967442 13.376333 20.973316 10.6618395 6.9363804 13.647188 3.4928253 -1.8528223 -11.198325 2.4153574 -5.873314 -15.311153 -22.001623 -7.6958456 15.126355 -5.2494173 2.269359 10.831526 28.027023 -2.746399 6.916152 9.6882715 5.713997 -9.594335 4.177329 -10.636721 -13.20263 -12.082306 -8.537152 -11.538131 10.682736 18.999533 -12.40172 7.8924375 5.0629296 3.2116492 3.9109921 8.362249 -2.326128 11.838123 -23.380795 1.6869081 -13.522244 3.23192 -21.722792 20.735426 12.037655 24.137619 -5.8674345 -5.3050222 2.805054 13.531628 -4.2501154 -8.852731 6.8520274 2.5465634 29.4187 -14.377243 -9.732919 -17.339668 4.969547 3.238956 -4.502084 7.548532 4.299075 -3.7543843 -8.944784 1.5780654 1.632365 -2.7964153 -13.840261 -3.505762 -0.41339988 -5.105309 2.8542516 -9.1818695 -2.513629 18.53468 -11.953768 -17.372915 -21.558842 -7.379089 17.505346 -3.5618892 5.504781 13.055216 13.363368 16.372406 15.110126 -3.773545 -24.343985 0.6031251 16.77545 -23.588827 39.086475 22.758621 -1.5001976 8.204742 20.20064 -1.3610878 -29.958855 18.246342 24.822538 5.607016 -3.2508836 -6.6448216 26.530146 15.580152 -1.261359 -1.4770179 -2.504393 12.7169 28.551188 -31.577534 -8.16434 22.566671 -22.40587 1.250707 20.191965 -8.498587 -37.769455 7.5785494 -1.6827447 -0.43249795 16.119093 15.277378 18.35921 -21.276098 -7.6596518 -2.8283353 -20.867456 -16.601473 4.7269583 -20.096863 40.994568 18.017872 -8.847624 -1.5286858 1.2344662 1.2969047 17.23176 -2.041058 6.427916 -13.76658 17.074026 0.59831 -12.046822 -10.87564 12.42685 -3.6261272 -6.4235716 -3.908729 22.282265 3.6038537 -15.21706 10.53932 -4.665028 1.2796887 29.869154 8.976011 0.16277093 -14.264651 -7.682209 -8.971899 3.564212 -5.474861 0.43606323 -2.7267973 0.4722725 -10.778551 11.926759 18.33394 2.6232014 4.7107596 9.618527 -12.175663 20.850786 11.177809 -1.0880048 7.3883977 4.169458 16.263954 3.976141 14.574889 -2.3219097 14.853321 7.2961884 -1.4570627 2.996938 -28.44056 -19.933659 0.4903077 -27.340345 0.23793721 4.94436 -4.016759 -1.1642911 -4.118262 6.3678007 26.680973 -7.3062057 -9.478774 4.447153 0.87511617 10.403552 -1.284128 -2.7431338 -2.5570238 0.6796984 -7.0200796 -5.0151353 -2.9941273 7.045875 -4.3772235 0.9541137 -6.1888175 -13.159006 -3.6421933 13.146118 10.964906 16.419071 -3.4514005 -6.8367195 4.621936 4.000691 -18.260578 0.021142349 -6.8547225 -2.3236508 -4.967126 -9.504232 8.355394 -0.49659613 2.0438695 -0.88974607 4.0333138 -0.072729036 3.0890255 2.6971369 -3.1858046 9.190306 9.809141 34.90485 -5.6788406 11.540753 -2.382714 -4.901332 -3.1079338 -8.999455 -11.002967 -8.966777 12.808874 11.397571 -4.353051 5.2519927 -11.518275 2.4215503 -9.038829 15.711595 4.6965647 15.666265 -23.143656 0.7998221 -20.411919 -7.197362 6.218362 -0.81128436 6.5904217	Tenofovir alafenamide fumarate is a fumarate salt prepared from tenofovir alafenamide by reaction of one molecule of fumaric acid for every two molecules of tenofovir alafenamide. A prodrug for tenofovir, it is used in combination therapy for the treatment of HIV-1 infection. It has a role as an antiviral drug, a HIV-1 reverse transcriptase inhibitor and a prodrug. It contains a tenofovir alafenamide(1+).
23696814	-1.3231229 11.592915 -10.303786 -4.0644364 3.7391355 -15.385671 -16.749214 6.5647078 -10.251003 11.848152 13.142832 -12.744238 1.6396716 13.419189 12.917157 -6.545883 3.7455313 0.85812914 -19.129625 6.6474304 -11.125256 -4.9314194 0.26609758 -7.401924 4.87938 -1.5542501 -3.3385196 12.149654 -4.698388 -13.210883 -5.000136 -2.8168352 4.5117993 7.2354465 -2.7825751 10.027576 2.637953 6.227288 0.7392962 -1.3688093 -5.1713095 6.096626 6.494931 -8.544372 -4.0477366 -4.541246 16.85112 -10.310336 -7.751871 7.795582 14.640164 0.60301 10.629606 6.503873 -3.4158356 -1.1185231 -8.448225 -9.935842 -10.935016 -1.0517263 9.123726 -0.72214127 -1.8889388 -3.438476 -4.7701936 5.4378495 -0.0305655 3.5988202 -4.607539 4.2738314 2.5966425 2.689685 -6.576456 1.5661004 -4.246729 -4.128783 -7.738927 7.9570613 14.158672 14.9394045 7.829163 -8.961905 0.010846488 2.4102788 -5.1339583 -4.718041 2.005793 -3.232542 12.022851 -1.8192027 -1.0895613 -11.346605 -3.2396142 2.1646006 3.641787 4.6366277 3.8754678 -3.4731257 -15.168326 0.085459456 -11.120195 -7.146247 -10.710627 -2.2453096 8.791588 -0.5760568 0.7242959 -12.306107 4.4570203 3.8338218 -12.915716 -5.652372 -7.341366 -5.1050305 11.794539 -2.9908648 11.318141 2.1050491 -2.7623475 12.584946 5.599179 -7.0413284 -9.026419 -6.1516347 17.110388 -9.661498 9.207464 8.581592 0.9851666 5.769241 12.322984 1.6418414 -11.111859 2.3326478 5.8839755 4.332693 -3.3124332 -11.836135 -1.8467832 9.093488 -5.259788 -2.9274285 1.2307023 4.3811307 20.045603 -7.2101364 -4.5249147 2.6182156 -10.572484 1.1925869 19.33807 -16.234999 -18.567856 1.3458164 -4.798948 -2.3850262 5.7727327 -1.8605919 -0.426393 -10.648983 1.8053719 -3.198111 -10.1354475 -2.242302 14.058709 -6.0827975 16.240425 6.6736937 -9.442743 -7.936866 1.1988772 -3.1633015 12.564285 -0.96633816 9.59326 -6.511553 10.539251 0.8932247 -10.439766 -0.023707658 16.284052 5.5592012 -9.195343 -6.8695993 6.757494 3.8521 -17.29251 8.205795 -2.1833298 1.212165 15.800381 -3.4493625 -0.9141781 -2.2477098 -13.397632 -6.321197 8.829223 1.6974274 -1.3197646 -2.9841814 -1.770067 -26.149355 3.0886664 5.894447 2.6055017 5.701307 2.7097077 -5.888627 14.235278 7.542296 -8.578576 20.723873 4.1925073 4.3733554 10.4358635 1.5949403 -5.2324963 7.573142 -2.5918565 -9.371269 4.9782386 -19.702475 -14.373995 -6.328172 -11.509844 0.114772 15.637745 -6.3378897 7.6235323 -5.752262 5.4497466 23.806087 4.542365 -5.721624 -5.442417 1.73229 -4.6243963 -0.22099183 3.3051143 -6.384185 1.2991227 -10.450958 -7.150523 2.8534632 -8.768527 -5.4346356 11.674589 -1.0063858 -9.259188 6.0879917 1.2300519 15.344098 10.644146 -0.21202406 -9.824152 1.6753347 6.7584124 -4.0757265 2.2609894 -13.807386 -0.99801314 -4.5370975 -9.292288 8.14382 -14.396 -4.1110544 -4.9844646 3.0961983 -0.90138555 11.815082 4.127076 -2.3655539 1.9423747 16.00309 19.121197 -12.657838 8.946808 12.783443 4.8923984 -0.9493992 -13.785492 -16.239035 -7.5975966 16.820196 11.546209 -7.299878 9.865295 -0.5136811 8.500505 -1.3611509 3.7410398 2.0222175 12.17766 -4.9510427 3.1037629 -6.1497774 4.990647 4.4237323 1.5143365 8.688745	Alkali blue 4B is an organic sodium salt having 2-(4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}anilino)benzene-1-sulfonate as the counterion. It is used for staining elastic fibres. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a 2-(4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}anilino)benzene-1-sulfonate.
71464663	-0.7021779 4.6330676 0.46497792 -8.550295 -2.5594504 -9.232059 -0.50453365 2.7839758 -4.286514 0.80410695 4.6709886 -9.052625 0.04036212 -2.690766 -2.65415 -4.310543 -0.8330532 -1.8043844 -8.64486 5.004659 -7.7124715 -6.201116 -2.4635584 -6.9858823 -3.69423 2.1473193 4.1562295 3.4356947 -3.8998013 -6.948476 0.83531827 -4.7882113 -0.26258665 7.546803 4.2795806 5.4002833 -2.322499 5.486674 0.8428129 9.115393 -2.759896 -0.21766675 -2.6081433 -1.9727565 -9.235727 -0.3589169 -0.3909042 3.478641 -3.0204823 8.060737 5.6966853 2.9986737 0.31673995 5.31723 4.9598374 -0.087332465 4.276424 2.1565762 -0.6377391 -3.312236 -0.80475986 -6.439299 7.369871 7.0040965 -5.529615 3.9954076 6.3774047 3.3060896 0.28622085 1.0458525 0.44514787 5.989041 -7.215291 -0.9686829 -3.7343776 -0.9633972 -4.745021 0.773871 0.7328241 6.0559525 -7.875477 -4.103969 -2.8265429 6.627366 5.7148657 -3.9557185 0.12759367 5.2630653 7.4130774 -0.14342818 -0.7701723 0.46362603 -1.5236721 4.4116864 -0.23352927 3.4722886 0.9863423 0.56543374 -4.1616516 1.6801422 3.2427053 1.4076815 -4.508301 -4.6805363 -1.1378889 -3.1431696 -3.9032564 1.680087 -1.5530399 5.398442 -5.297307 -4.9302397 -6.996708 0.39760932 1.4247171 -1.9887437 1.7035756 6.554762 2.9246964 6.235395 3.2231026 0.32452202 -5.864511 -1.0520815 3.9633396 -6.366508 9.849481 10.161371 -1.6359173 1.6313053 9.970689 1.3398173 -6.5439277 6.475501 7.2694993 -1.6394826 -2.2043538 0.049930587 14.317079 -0.7224621 -2.8068323 -2.3787036 1.1692863 5.9694505 9.821255 -11.64908 -2.968853 5.302136 -5.406676 0.91176283 1.3073916 -0.88422436 -7.1052613 3.2402718 -0.05765211 0.06612524 7.674335 5.136545 8.404587 -3.3916178 -9.738545 0.3397139 -3.2697384 -6.449477 2.3682027 -6.4057207 12.168147 4.009491 -5.214137 1.6177169 -1.466001 6.7800484 2.3988664 1.5836952 -2.3661234 -2.7082767 13.296627 10.776754 -9.968203 -12.569579 5.141652 -2.5448956 -6.2267976 4.5090733 6.9513183 3.230068 -2.709002 1.3853246 4.571377 6.14889 7.249107 7.339526 2.4771345 -4.754392 -1.346009 1.0432742 4.6109037 3.689756 1.9056705 -2.3195837 -4.6516786 -2.377964 2.7235484 5.8036284 -1.1414293 -2.7260096 4.8662834 2.8871505 4.641175 4.647853 2.340238 0.5616212 1.1755669 -1.4613075 3.4322085 3.4677265 -7.5427604 -0.9943718 5.5798373 0.04577695 -0.80687696 3.5453641 -5.112685 5.263275 -10.876374 1.0528276 -3.520643 4.123036 -7.031019 5.1236296 1.2227896 2.9914656 -7.4235816 -4.265696 3.5448363 2.5219223 5.468402 -0.19546917 -3.0789275 -0.15594679 2.182037 1.2322909 0.5937171 -1.1081997 3.0507336 -4.191529 -1.5104245 -1.9770336 -5.3096895 1.8355132 7.6931524 3.0762804 -2.1421032 3.3831275 -2.227768 -0.77528477 7.1333003 -2.8946853 1.5089314 -0.1292315 1.2016824 -6.4281483 -1.2779351 0.19150311 2.0482764 1.7961564 4.3710628 2.6888344 6.73805 -4.8079 -1.856864 -0.31821215 2.5505896 3.2712266 7.1721864 -0.05919436 -1.7595614 -0.18746284 -1.6926911 -1.723073 -5.968442 1.7602081 0.95774686 3.029721 7.920198 -0.47194874 0.7291202 1.4850268 4.619445 -1.3519694 10.94292 -2.4882865 6.3513174 -5.3262405 -2.5018544 -8.511612 -0.021756683 -0.28081885 5.0739055 3.8941631	Glu-Ile-Ser is a tripeptide composed of L-glutamic acid, L-isoleucine and L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-isoleucine and a L-serine.
65724	1.1805537 3.0050492 -2.5869668 -0.45145252 -2.2466836 -0.6939955 -3.0417728 0.88239187 0.8224222 3.5858097 3.0964804 -3.9259102 -0.5666175 7.6347704 2.44598 -0.25533628 5.5003777 -0.7567412 -5.603628 1.891822 -1.1248561 -6.4366856 -2.54805 -0.14548287 -3.033917 0.8540611 -0.19232419 6.43743 0.09515345 -3.9282112 0.1319862 -0.18407165 -0.38473418 3.67748 3.8957655 1.3132678 -0.6574355 1.1090847 -2.8334248 -0.889112 -1.5139896 1.7443937 5.6324315 -2.2532082 -1.8339205 -1.6053863 0.94856346 -0.307812 0.677201 2.3882916 3.3365169 -3.5429292 2.8630178 0.8577771 1.3772908 1.9974242 -0.07781683 0.05933866 -0.6310654 -0.58522654 2.397827 -1.8370448 -2.317615 3.8759356 -1.8722112 -1.2638478 1.7271844 3.8124318 0.5189538 -1.8471704 -1.6032048 1.149306 -4.431998 -0.7034774 1.2076007 -1.8619109 -1.6630092 4.6485996 2.44316 2.5184212 -0.84329677 -0.6312364 0.97590446 2.4821146 0.29980642 -1.3866982 1.1227406 -2.611972 4.3430686 -2.266798 0.4856672 0.44460732 0.51600665 0.2078525 -1.2118802 2.0755405 1.8415899 2.2548046 -2.259859 -2.5854719 -0.5786191 -4.8134446 -2.811295 -0.047584627 3.7400517 1.8274829 -1.4769053 -3.8436627 -0.81080174 2.5004337 -4.3096714 1.1897947 -0.35792154 -0.85048705 1.7879641 -1.5552111 0.0478293 -1.3285352 2.373753 2.7098787 1.945584 0.193254 -1.8628545 -1.2776433 3.3561869 -4.9548354 4.489634 0.44461912 -1.2298079 2.726524 2.3826432 0.83921826 -2.5920851 0.2554493 3.5047786 2.5023224 1.3374559 1.2451999 2.4234755 5.0651636 -1.6902215 -0.009117186 -1.8624992 1.1718336 2.5061712 -2.065032 -2.2096255 1.5295949 -2.8558502 -0.92322224 -0.44116998 -1.8572168 -5.3300004 0.7497681 1.2301598 -1.6866958 2.7256348 1.4673566 1.9056368 -2.9096274 -1.3378036 2.0872388 -1.6707906 -1.6176927 -3.0485742 -0.031102732 3.4299846 1.9439615 -3.798233 -2.1100833 1.1441772 2.6641786 0.43039536 0.7131206 -0.4231811 -2.5242512 -0.20795822 2.5808673 0.4672025 1.8078977 -0.55864716 1.7687085 -3.4265723 -1.6808705 0.7475005 -0.5724368 -4.554031 2.1621833 1.5976192 0.6783242 2.2432902 1.9832997 1.1737983 -1.7543243 0.91656566 -0.56626934 1.837673 -1.090183 0.106500104 1.6241949 -0.0044836104 -1.5145497 1.0538388 3.266126 0.0654029 1.9350867 2.2518544 -1.9041575 1.9603069 1.7413338 0.84047365 2.3368154 -1.114163 -2.2982347 0.7325915 0.3503984 -0.24211621 0.64834356 -0.38574618 -0.23251507 1.6187153 -3.3640766 -2.0709186 0.033908043 -0.59447587 -3.719635 0.31059647 -0.079121426 0.70727277 -0.16099033 0.9297836 2.1116643 1.9195924 -2.579579 0.77991164 0.94577694 1.8494399 -0.75666964 -0.24395174 -3.7478137 -2.4672337 0.25120148 -2.2584167 0.9281309 -2.2963052 -1.6039058 0.47570607 1.9698855 -1.4300187 -2.4807434 1.0465933 0.9079863 -1.7922839 -0.36931425 0.09354916 2.7882519 2.3419867 -0.96689564 0.76568973 -0.6838082 -2.034997 0.056089714 -3.0745287 0.71097785 -1.8406327 -1.2127072 1.7233654 -0.40485784 0.47598997 -0.38598844 0.8109946 -0.6889696 -0.7819654 3.5656593 2.1093311 -1.3231878 -0.036882907 2.3572109 0.9860357 -2.2462552 -4.833242 -0.8906126 0.73728734 1.1876348 0.27306822 -1.8398106 -3.676598 1.0736848 2.9867685 1.5349313 0.47064668 0.16024286 5.460004 1.6776981 -1.4164379 -4.365071 2.7078574 -0.5998002 -0.5194936 2.944672	(R)-(+)-verbenone is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have R configuration. It is a component of Spanish verbena oil, from Verbena triphylla. It has a role as a plant metabolite. It is a terpenoid and a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one. It is an enantiomer of a (S)-(-)-verbenone.
3332	-1.7994726 4.5146823 -1.6091902 -2.927365 1.466559 -6.212403 -4.915837 3.3288004 -4.6989703 2.1846056 2.4926848 -4.4777894 0.769915 4.7463517 2.7898848 -2.2621498 1.5191017 0.5763653 -5.1336374 3.3203087 -3.9186547 -0.6846515 0.0014633387 -5.910318 1.8257308 -0.6857548 -1.0241878 4.5300465 -2.4366913 -3.6035104 -2.480586 -0.8409843 2.6818976 1.5985993 -1.2622159 4.517175 1.7587105 1.8777746 0.08903083 2.0837903 -3.046279 2.9481733 3.188613 -2.3868105 -3.340642 -2.1127682 6.0622096 -2.3371432 -1.4848473 2.3911839 5.2710896 1.1785328 2.5023189 2.928658 -2.3199217 -1.0599477 -1.991972 -4.8325567 -3.5636735 0.06718573 -0.680867 -0.810345 -0.82804704 1.4852183 -0.8611028 3.2590086 -1.9206879 -0.3824231 -0.99104553 2.5902011 0.4280986 2.74164 -1.1611476 1.2034383 -1.1046312 -1.2609254 -2.778951 4.3330793 3.053031 4.709355 2.399013 -3.1531138 1.9040806 -0.14998874 -1.5519085 -1.2597429 1.0963352 -1.5150297 4.8242764 -1.9281853 -1.0780394 -5.857012 0.0021144599 0.68803304 1.2183832 0.44550067 -0.7506393 -0.8015218 -5.903227 -0.24724293 -2.632647 -2.542697 -3.7930808 -3.0611699 2.8956223 0.8432686 -0.37972057 -3.755715 1.5717403 1.5410224 -2.2101305 -3.5055368 -4.405965 -3.022462 4.0943913 -3.3184676 4.6664324 1.5875647 0.31268176 4.3687425 0.31704548 -0.48744512 -4.058009 -0.6406065 6.0920806 -4.3652415 2.1191518 5.212904 0.4681823 -0.583674 4.854817 1.2991499 -4.722502 1.1595683 3.8402903 2.5089514 -2.9225752 -4.135311 1.810199 2.4454541 -1.2522483 0.59679127 -0.21095744 3.613261 8.795202 -5.7757187 -1.1578213 0.71588683 -4.857566 2.4780514 8.483818 -5.8302073 -9.336642 1.33029 -2.4019957 0.52762866 2.3480356 0.6662476 1.9811518 -6.196412 -1.9907808 -0.5673391 -2.5917122 -2.6034875 4.3541026 -2.027939 8.734796 2.3249702 -1.9522834 -1.717544 -0.1644666 -0.6801187 5.7756286 -0.29950377 2.69401 -2.9692094 4.6930823 -0.50832665 -5.319539 -1.1931373 7.484534 -0.8250103 -4.917877 -0.8448889 3.8782046 1.6887643 -6.175364 1.8896769 -2.0522988 0.24617286 7.024949 -1.9804717 0.08166366 -2.652986 -4.7909107 -1.3553894 3.1234262 1.7166427 -0.46814242 -1.3422458 -0.9043262 -7.7234693 0.3830854 1.819984 0.5625123 1.0447332 0.92880666 -1.1685156 5.838477 3.017247 -0.8714622 6.377741 1.8681214 0.7187269 4.9216547 0.7615819 -4.146276 1.2586038 0.87979794 -3.772847 1.2669152 -5.920011 -5.6735973 -1.4603953 -6.530583 1.7744255 5.4815845 -0.7430381 -0.27480114 -2.4563315 1.428307 7.058208 1.3367907 -1.9181387 -2.745136 -0.3471693 -1.5708773 -0.23400551 -0.050921995 -0.37178755 -0.25584692 -3.8349748 -3.1231203 1.0034729 -0.93921065 -4.1819067 2.9422011 -0.8289428 -4.6079774 1.756019 1.7601675 4.5581503 1.9853787 -1.258738 -2.884818 0.08206737 4.545563 -2.8679864 -0.15945308 -6.063623 -1.1955544 -2.8216958 -5.0766325 2.7993104 -6.0029707 -1.3314905 -1.4406303 -0.20745432 0.23647699 3.3394601 1.0822161 -0.37110993 1.5964222 7.0280523 8.082471 -2.9871943 1.6563994 4.004163 -0.9920654 -0.562297 -5.7190094 -5.9761662 -2.6448734 5.423917 2.2326572 -2.2668936 4.4853773 -0.41794696 4.6399837 -0.43161255 2.6839797 0.58912563 4.884139 -2.2578442 1.5068988 -3.1913226 1.6035744 0.38399363 0.97309095 4.4979177	Biphenyl-4-ylacetic acid is a monocarboxylic acid in which one of the alpha-hydrogens is substituted by a biphenyl-4-yl group. An active metabolite of fenbufen, it is used as a topical medicine to treat muscle inflammation and arthritis. It has a role as a non-steroidal anti-inflammatory drug. It is a member of biphenyls and a monocarboxylic acid. It contains a biphenyl-4-yl group. It derives from an acetic acid.
71627315	10.53603 21.288256 7.9732037 -12.859653 8.081381 -26.106346 -6.637988 19.684757 0.72564405 15.605706 21.886017 -18.623072 0.40345946 4.7514553 4.631315 -13.751474 3.8166378 3.9292896 -35.902294 10.5878725 -24.031557 -19.458517 -17.292522 -25.881079 -18.488514 13.422957 4.887912 23.158905 -12.661789 -18.251995 -0.36223745 -5.544644 1.522627 18.864561 24.268469 12.222399 0.32866862 28.153273 -1.6375861 10.130383 -14.2063265 -8.260977 -4.4124517 -9.3098955 -22.949282 1.5507475 5.7866044 1.3370676 -4.5915895 10.671315 27.118893 1.6252061 17.196423 13.955234 20.834818 -11.56277 3.4970198 -2.9471905 -7.9608946 -13.789716 4.1235695 -18.451954 8.615606 21.599358 2.7483037 -0.03443441 6.355505 0.555943 7.766532 -1.494316 0.628653 4.4790964 -22.104582 11.3903885 -3.7052383 3.0224545 -18.810131 11.411423 7.362743 6.570107 -13.440574 -11.575699 -0.77837783 12.829456 3.9066803 -2.4795096 13.678209 9.792096 23.740917 -13.116195 -1.7443 4.7038484 10.895655 1.3754021 -7.5631475 -1.3250424 15.547725 -2.1616166 9.4656315 9.970711 13.627755 12.137777 -13.554507 -1.1333827 -9.341157 1.7606338 3.0884223 -1.3055828 10.983691 27.425575 -21.31129 0.3717581 -17.804306 -4.485006 16.400534 -0.51184744 -4.8893647 3.2906206 18.741438 19.91444 28.354345 -0.6081834 -27.847092 -0.9602129 14.849303 -34.397873 32.351936 23.097153 -1.1494004 24.773489 20.577219 -6.8951945 -19.490826 20.698946 28.222923 -0.4637739 12.4168415 1.3099885 34.43774 14.553519 -5.021932 -4.743052 4.658013 19.256107 33.330536 -32.88332 -8.48583 33.91953 -27.175262 2.7300622 16.136911 1.2387867 -25.889845 3.407467 -9.416175 7.1270285 19.900177 26.947392 32.147324 -10.730717 -19.625866 5.0563736 -23.472252 -15.945755 15.780562 -10.319049 28.876312 19.287752 -20.960014 4.3527336 9.561669 18.664236 8.800508 -6.043549 -0.5329672 -7.2854943 32.038746 12.198419 -7.9772964 -14.979253 2.421012 0.7005106 -10.056293 -2.6194615 16.337336 3.7185528 -4.6831927 -2.8926752 7.0196996 6.3487015 15.111862 21.569557 -0.22128434 -3.1103249 -7.4150977 6.2700477 3.6310272 0.8557898 1.6867623 0.05490087 -13.6743555 -11.056226 13.183197 19.027626 3.4899359 -2.813695 3.654827 -3.3162227 13.183507 12.357531 -2.0009015 2.437265 5.0980945 -3.938133 -0.13627186 8.690829 -8.927363 5.283788 18.508116 -3.0048454 -4.98819 -2.998506 -13.146839 10.141524 -29.26039 -7.947969 -7.571507 -1.2937174 -3.5706112 4.0166645 -2.0796742 14.524364 -9.24683 -9.760831 1.7723346 1.5871111 25.95103 -5.237096 -4.8937044 -3.6452184 6.264931 -3.2117066 1.3491695 -9.158611 14.288007 3.0058684 5.245283 -7.754912 -6.3226595 5.9410286 17.638477 6.235863 5.1173887 1.6601213 -1.5424837 5.4419975 9.562791 -24.585571 -10.117454 -8.134802 0.18474585 -11.771848 -3.7652898 -6.8107266 10.682264 -3.827717 6.8407364 -1.432084 15.446907 -8.172657 -4.4410877 2.5297112 15.029099 1.3891194 20.3322 13.320191 -3.2977993 -15.288967 6.679535 -0.15682526 -1.8178684 -7.2950387 -12.066445 -1.467116 19.040861 -4.296581 1.0940846 -8.253028 11.926716 0.6055645 21.919546 2.9770286 17.468967 -5.683818 6.9800067 -20.466223 1.3875885 8.847562 8.513048 11.063067	Trans-2-icosenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-icosenoyl-CoA. It is a conjugate base of a trans-2-icosenoyl-CoA.
403919	2.972527 2.060016 -2.262542 -3.4437878 -3.4317605 -0.8527727 -4.4289646 1.560776 -0.9126101 6.078259 1.9734846 -1.8773918 2.5194407 6.6524134 1.7016863 -1.1148068 5.105193 -1.9150755 -3.7142954 1.2823856 -2.2008004 -3.872923 -5.759399 -3.9856484 -3.4861608 -0.34826607 1.7212939 9.699957 -1.0221492 -2.764808 -0.23710047 0.23185019 -0.18830776 2.333766 5.5105667 0.777102 0.5336337 3.2622645 -1.646291 0.031783916 0.16519418 0.6445342 5.7216635 -1.0041479 -1.4449599 -1.8251764 1.601425 -1.7220106 -0.7468254 3.3645823 4.5399165 -3.190691 4.026039 1.9325446 2.6053004 1.239653 -0.38536426 0.85944587 -0.29211286 -1.2684358 2.7996025 -3.1105053 -1.2487544 6.001262 -1.9258423 1.3041427 0.2584597 -0.58530337 3.1518068 -0.27062535 1.8986651 3.7968519 -4.007943 -1.1504169 0.20361939 -1.8519318 -3.538516 3.381187 3.6640148 0.49540627 -4.034294 -0.66348267 0.49257508 3.9341223 2.3279884 -2.8369467 1.8304642 -2.9474745 6.7274427 -2.4586463 -0.6576333 1.2897477 1.916965 2.300752 -1.4016818 0.8345373 0.8759804 -0.8734908 -0.79394495 -0.6605824 2.0131695 -4.6329765 -5.0322647 -1.4472417 0.37306142 1.7610132 -3.169229 -2.8682475 0.7297308 2.6528401 -2.4685795 0.6360822 -2.5796998 0.16932867 0.3933345 -3.6127994 -0.15058345 0.8514488 3.785706 5.124058 2.5427155 1.2808018 2.600677 -0.16701806 2.6725159 -7.6665416 4.6135087 2.7003121 -2.0615919 4.9239435 3.9014623 0.6619266 -7.574076 2.7190037 5.6495175 0.3947593 0.47675425 2.7977712 7.817498 5.3377724 -3.9931345 -0.5926815 -1.2567971 4.6668115 1.8561815 -8.88087 -1.312427 2.1087122 -6.9055414 1.7854666 -3.858907 -1.5073295 -6.262445 3.4346247 3.4490762 -2.0909438 2.5881538 5.64486 5.1774163 -3.1510653 -6.2160425 1.5896596 -2.5823827 -4.7724967 -2.5552375 -1.2525461 0.3881932 3.49144 -2.6313384 0.3972847 -0.16621827 2.7422576 0.43596065 1.8733237 -1.8264604 -1.7731049 2.6904297 5.050232 -1.0080109 -0.34622645 2.0089934 2.5377612 -2.5812795 -0.84141386 4.4635067 -0.4308921 -4.5511117 0.1957919 0.23229201 1.9395272 3.064506 4.945952 2.3073425 -2.3443227 -0.38878632 0.38021463 3.4810972 -0.0110236835 1.8451847 2.9068074 0.94846976 -1.4344144 3.497043 3.5326555 -0.34938633 0.20488636 1.6698272 -2.2569895 1.5195103 2.6771727 -1.0833904 1.7322081 -1.4549727 -3.405685 1.9371309 0.58530694 0.7146193 -1.9125423 1.5722574 -1.0432807 1.7775842 2.6948955 -3.1481004 1.7052147 -4.0940046 0.06589366 -1.1782982 1.3361928 -1.1749328 1.876228 -0.17558503 -0.051993832 2.2307293 -4.551268 2.93046 2.070239 1.4298768 -1.0053178 -0.6878187 -4.633379 -1.5291821 0.37848806 -0.40580922 -1.3788419 -2.9513178 0.4620579 0.38045645 1.4493434 -2.0265453 -0.09251417 0.57452977 2.1867359 0.94031954 0.8883926 0.61258316 1.0242842 4.3347406 -3.570002 0.4916565 -0.9952593 -3.3006058 -1.7064594 -3.9794962 -2.1464913 -4.694486 0.6909147 1.5441215 0.27197555 1.9619747 0.15401666 -3.2512274 -0.66578406 -0.32635915 4.0088563 0.66039413 -2.8601682 -0.43182206 1.1294447 0.4634239 -2.5516806 -8.295125 2.061553 -2.7414951 -0.09567569 0.977486 -4.3609815 -3.5356855 -0.6978327 4.4575267 3.4064603 2.5138774 0.8984287 5.1079664 1.1669827 -1.7936473 -6.186964 1.924593 0.5504291 -0.35212332 3.3886738	Beta-bisabolene is a bisabolene that is cyclohexene substituted by a methyl group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 4. It has a role as a plant metabolite.
9548808	0.9800113 2.5886185 0.07377124 -3.7040029 0.44898948 -3.810105 -0.7964305 3.6008675 -3.2416315 1.863211 2.8354235 -6.172559 0.75459933 -1.703936 -1.3819132 -2.114755 -1.0591551 1.9458785 -6.168137 0.590339 -4.1068025 -3.7945209 0.03680384 -7.701159 -1.7265747 3.7974582 0.90998524 3.9567578 -3.4908233 -3.490827 0.4100498 -2.9452875 -0.12362413 4.0493655 3.4406192 4.1122746 -2.8062937 7.1059375 -1.2923492 5.3320384 -1.9337069 -4.1592455 -0.32895124 -1.2801739 -5.7554855 0.3721342 -1.4027257 1.9703176 -0.6500028 4.398448 3.895 2.4902506 2.55335 3.666009 2.9864235 -2.896617 1.3078917 -0.2890007 0.6862745 -1.8010781 -1.3512858 -6.5965314 1.8948611 7.4156733 2.3678503 1.2006068 0.58446795 -0.78490144 1.1598153 -0.55543 0.5662907 -0.31618258 -3.056354 2.8414211 -1.5066872 -0.18925998 -0.79921705 2.9129336 0.751111 1.1166725 -4.3544145 -1.5364733 0.44702893 4.0349846 1.6155463 -1.8322406 1.5218678 2.178119 7.011727 -2.354476 1.5665288 2.68765 2.275749 0.05443147 0.73825514 0.6134175 0.49192536 -0.50273615 1.4843032 3.6865382 3.173904 2.5959992 -3.3932042 -1.6578091 -3.951323 2.4964375 -0.74461424 2.1927822 1.0656849 4.661631 -2.8229535 1.7829156 -4.2512283 -0.75436616 0.48912922 -1.1694729 -0.40616482 3.095147 3.7031286 5.562522 5.5843515 2.7110572 -4.514572 -1.0260649 1.4766873 -6.640009 4.3751388 6.5863504 -0.15758963 2.3701403 6.7710357 -2.394596 -3.4061108 2.7025018 4.647428 -0.9598326 1.7302558 1.4504585 8.899716 -0.76193297 -3.9479482 0.83274716 -0.039010763 3.5380871 6.971202 -8.933901 -3.080329 5.155527 -3.6631138 1.5272578 1.2376409 -0.55283684 -4.7493052 2.1325798 -1.8707378 1.9139149 4.7595935 5.5794926 7.4562874 -0.009691276 -5.7395964 1.4088886 -2.873583 -4.2763815 3.5580127 -0.008541405 4.998078 4.627074 -2.9591384 3.3834083 1.7171191 6.1714334 -0.19713052 0.58836037 -1.7387114 -0.5257454 8.757572 4.393413 -7.4043727 -8.42795 1.3509471 -0.22794423 -4.275084 1.5652761 4.83793 2.8282533 -1.7982334 0.08999461 3.5917716 5.1011057 2.1742585 7.350397 -1.0448413 -1.2178416 -0.27890992 1.0278935 0.8738667 3.7790775 2.4113364 0.08576453 -3.9007735 -0.053530157 1.8120865 2.161394 0.5617787 -3.9889202 0.7491025 0.33970657 1.123396 1.4172492 -1.0519748 -0.56054914 2.5287173 -4.240261 1.069273 -0.24059625 -5.121072 -1.5695772 5.1403904 -2.4912257 -2.4424922 3.547199 -3.0941312 3.3659801 -10.319271 0.9513798 -3.4902773 1.3136871 -4.027762 4.4051437 0.3372106 1.7588499 -3.227927 -2.375927 0.8836035 -0.13424179 5.4340916 0.18049338 -2.9105985 0.07478773 -0.98813164 -1.2165257 1.914338 -0.63295996 2.5368345 0.85056186 0.98451716 -1.8605113 -3.1250691 3.3025138 3.9701424 0.1013021 -1.3279856 2.4256253 -0.008996189 -1.7803901 3.6369681 -4.0831604 -3.1375837 -1.4218976 0.83478624 -3.5384307 -0.8669248 -2.6314857 2.4622526 0.51007944 1.6784003 -3.5707288 4.7692547 -2.3954654 -1.8337687 -2.2839212 0.32317334 1.895201 1.6845284 5.190863 -2.6375825 -2.31634 3.3193822 -2.373424 -3.6980014 -0.5738853 -0.98852485 -0.44334012 5.6683197 1.4354285 0.76667273 -0.4136365 3.852205 3.0883777 5.385603 0.38914523 4.204579 -1.5300493 0.70654297 -5.377707 2.4620416 -0.70810264 3.2940118 2.9808319	(S)-2-hydroxylauric acid is the (S)-enantiomer of 2-hydroxylauric acid. It is a 2-hydroxydodecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is an enantiomer of a (R)-2-hydroxylauric acid.
401	-0.17483184 1.6301242 -2.634881 1.3310325 -0.5191744 -1.2438262 -1.5907037 -0.016863972 0.32082683 0.9928109 -0.28918248 -1.9098493 -0.9651844 1.2869533 -0.75485224 0.40176755 0.8985201 0.6347734 -3.3129206 1.1752392 -0.90536094 -1.7683582 -2.087844 -0.82173103 -1.505997 0.96867967 -1.3133149 1.262692 -0.23491356 -0.661751 0.9426786 -0.6196474 1.8886179 2.9045126 2.5515501 -0.18971476 -1.7779436 -0.052283555 -1.0778382 -0.60207444 -1.252939 1.0423732 0.393265 0.45306218 -1.3118494 -1.1566892 0.35114324 0.8375042 -0.9053283 1.5793946 0.4951234 -1.2414688 0.9907672 0.8693237 -0.0022624806 0.6226511 -0.5944092 0.40284187 -1.1216552 -0.68916774 0.01081389 -0.1293443 0.14550886 2.1874056 -1.1680657 -0.776588 1.5634186 2.595828 -0.2933751 -0.46291864 -0.113246635 1.8047566 -1.5709546 -1.448998 1.1967459 -1.6352705 -1.7215754 2.491307 1.9078593 1.7522211 -0.88738227 -1.6465774 0.42073393 2.1926572 0.05555546 -0.70727164 0.918044 -0.56544536 2.741047 -1.7894332 -0.27836007 -0.45759243 -0.90167314 0.49381647 -2.938983 0.904807 0.1413208 -0.6854891 -0.5216185 -0.5328946 0.9097099 -1.2128593 -2.575089 -0.20073766 4.073925 0.069868356 0.6233175 -0.75761694 -0.4879656 2.0682468 -1.0501008 -0.56608325 -0.77052784 -0.32415348 3.852643 -1.3154002 0.5868808 -0.13305059 1.9782894 1.9138365 0.46917439 -0.3351942 -3.468669 -0.81115353 2.0951154 -2.960288 3.8561232 1.145017 -0.9217274 1.8265612 1.4241029 -0.7584635 -1.8685079 1.7283458 4.111907 0.1356402 2.2725477 0.3551013 1.2474377 2.1522338 0.62732863 -1.0866555 0.39453152 2.0050511 1.7567276 0.76155776 -1.3194075 3.1796725 -2.1210651 -0.52050436 0.59745777 0.4444916 -2.2307742 -0.33418682 -0.27741486 -0.09335744 4.0140233 0.49739686 1.0218318 -1.9608142 -1.4455115 -0.4580537 -3.0561259 0.11895535 0.85026175 -1.4206226 3.8730042 1.7471924 -1.0065655 -2.1201305 -0.29815954 0.7361331 1.9097787 -1.7213063 -0.43120313 -0.6871075 0.36525756 1.3984138 -0.1266883 0.8124167 -1.7612071 -0.04063522 -1.6431682 -1.7819966 1.5938878 -0.71119153 1.3537476 -0.66084003 2.1120017 -1.019191 1.837806 0.9021587 0.5743477 0.3844568 -1.510884 1.608579 0.43676552 -0.017026678 0.16667132 -0.32512963 -0.69740015 -1.8405108 1.1890899 2.5145602 1.4005843 0.5546904 0.2276018 -1.0023913 -0.13311125 0.5107032 0.9362177 0.55219954 0.4939451 -0.48911685 1.3783967 1.5742977 1.3110962 -0.35120785 -1.2863973 -0.56334305 1.3281069 -3.2723765 -0.8114197 0.44355953 -2.0229983 -2.3016303 -1.0954677 -1.9669226 -0.6102005 -0.33471718 -0.81639296 0.6113608 0.9832344 1.0654728 -0.028316893 0.7375179 1.2548763 0.4604268 0.053570762 -0.6555413 -0.06651443 -2.5229802 -1.4206746 0.97760266 -0.2075331 -1.2384918 1.1010807 -0.057982743 -0.10112174 -0.41794086 2.4882572 0.58508193 -1.083231 2.1285515 -0.6014029 1.8578331 1.495521 -3.2624626 0.0069188327 -0.5154073 -1.538659 -1.179014 -1.9550663 0.0499904 -1.1623589 -1.4383582 0.7705524 1.1206623 1.8164604 1.3148457 0.133632 -0.5050431 -0.41919982 0.3496147 1.9236442 -0.4659929 1.1635082 -0.09826148 -0.7059536 -0.21731025 -1.566543 -2.161625 -0.036924146 1.2166148 1.263626 -2.7965665 -1.764676 0.47546703 1.9738629 0.077698976 0.25734216 -2.4394813 3.018037 -0.44256666 0.7015963 -2.4638329 1.0664446 -0.93642247 -0.6176239 0.937852	4-amino-1,2-oxazolidin-3-one is a member of the class of oxazolidines that is isoxazoldin-3-one which is substituted at position 4 by an amino group. It is a serine derivative, a member of oxazolidines, a primary amino compound and a hydroxamic acid ester.
20501	-2.2883964 1.9261326 -1.7837532 -1.7885764 -0.9148076 -5.066759 -2.0145936 2.148029 0.31371355 0.5372358 3.4516642 -4.7821827 0.3469957 5.398455 3.6620657 0.43755302 3.2197275 0.40572023 -6.7165837 3.1951342 -2.5338147 -4.4505057 0.8430738 -3.8723834 1.3813789 -0.55823153 -0.4550383 3.8190966 -2.0316014 -2.669718 -0.6900601 -1.5052744 2.7853687 3.6929877 0.3001392 3.6248572 0.48544136 1.5968169 0.5259985 0.14537515 -1.7787234 1.6840067 -0.30396003 -3.9955382 0.49131256 -0.3480614 4.384376 -1.3173469 0.49963826 4.703299 4.189953 0.045425758 1.3778361 2.763269 -0.497378 0.9072744 -4.194348 -2.3823586 -0.88172597 -0.6850566 -1.3232594 -2.032868 -0.5224457 0.7243231 -1.6680202 -0.42568004 1.7309736 1.4404929 -0.8579718 2.8601637 3.3648849 0.024478838 -0.77793014 0.061282188 -2.28047 -3.3573358 -4.0240035 4.3090606 4.405505 4.176489 0.82841796 -3.5278113 0.18499902 0.2481187 0.82165873 -1.2800826 -0.98924464 -0.4186214 4.952542 -1.8793198 -1.0172687 -3.1229599 -0.25667748 1.0451573 1.2125322 0.9608032 1.6571065 -0.4067843 -4.0097394 -0.20561896 -0.26340947 -3.9424977 -4.617491 -1.2356496 2.4406414 -0.21365497 -1.306217 -1.9221506 0.66857135 -0.5243355 -2.0033987 -1.8151267 -1.4537587 -0.6094695 3.791674 -2.0206108 1.4524847 -0.28089494 1.3331994 4.1821995 2.0088196 -0.74553347 -3.5986552 -2.2117043 3.9588351 -2.6343114 3.4347863 3.733851 -2.214153 0.97926044 1.5257794 1.4506569 -5.466004 -0.6237221 6.205364 3.5338385 -0.91815764 -1.7394029 4.065677 4.735382 -2.267449 -1.2888029 -1.5532049 2.278834 6.225438 -4.85867 -1.812968 0.79402107 -3.3402214 0.9076349 4.6287537 -1.9645398 -8.10594 1.3874239 -1.033052 1.7981331 4.794297 0.39758962 0.055468306 -3.9586794 -1.6227198 -0.017224014 -1.0790354 -1.6487392 4.5153265 -3.2112927 6.4854646 1.968072 -2.168309 -2.698355 0.0721027 0.49221513 4.1957326 -1.3777467 0.97856295 -0.5430213 3.3978984 1.8399522 -1.9038374 1.9747214 2.6927364 -1.8499858 -5.981231 -1.2049173 2.042653 -1.0680704 -3.352722 2.0215573 -0.2369185 1.165536 3.584251 -0.2320296 1.3959906 0.6085518 -4.3835874 -0.10111271 3.0517623 -1.0260013 -1.1036974 -2.0310667 -0.80780274 -4.2509828 0.8948521 2.367846 -1.8545734 0.09627385 0.85045755 -2.008882 3.0171514 1.8305012 -0.27107805 3.9910543 0.35426122 -0.30884722 3.3418195 -0.44424888 -1.8315958 1.781055 0.7857652 -2.1688573 0.917559 -2.806745 -4.2663116 0.097486675 -3.8872623 -0.7765966 2.614812 -0.4547188 -0.09168124 -3.5412862 2.0503488 5.386527 0.85077125 -1.529163 -2.2945993 -0.023837268 -1.2579075 0.60329276 0.21079946 -1.9346226 0.22703551 -3.071306 -3.0249145 0.7685733 0.7716859 -2.3100328 2.2101276 0.4052309 -1.7030106 0.7419568 3.0444531 4.009903 1.200143 0.862759 -2.5897453 -0.40030414 1.7878032 -3.1273131 1.0554847 -3.0765047 -0.10556047 -3.3907366 -3.3879666 2.1447332 -4.808982 -0.20129189 0.7531298 0.21709616 0.566978 1.6514447 1.6901374 -1.1028821 0.21451998 6.7538652 4.803108 -1.0114603 1.9562526 2.629921 0.6736037 -0.3827508 -4.847038 -2.8660042 -1.1703005 2.7422128 3.8578143 -3.4455564 1.491763 -0.0048373193 3.4429126 1.0232462 1.2804036 -0.13380443 3.9066198 -1.5624533 0.7486142 -3.035043 1.947541 -2.290749 2.251344 2.7922924	Stipitatic acid is a derivative of cyclohepta-1,3,5-triene having a carboxy group at position 1, an oxo group at position 5 and hydroxy groups at positions 3 and 6. It is a conjugate acid of a stipitatate(2-) and a stipitatate(1-). It derives from a hydride of a cyclohepta-1,3,5-triene.
54766	-2.4632664 1.4707752 -1.9366016 -4.089628 -2.4404957 -2.973651 -1.4199835 3.407416 -5.3238387 4.6217775 9.487332 -6.21215 1.6405332 5.4233127 7.361403 -1.7910819 4.460724 -3.5019956 -13.673131 5.322549 -5.4240227 -6.9423165 -0.26693642 -7.5281477 -3.9561715 0.6742646 1.3188113 8.891548 -1.6214094 -10.362 2.9405177 0.4718411 -1.6386847 11.245373 5.3247943 6.3671107 -1.163101 8.098904 -0.15298897 0.5885259 -3.648207 3.0838656 -1.4002573 -7.555444 1.2773647 -0.88851833 6.9572897 -5.7675557 1.8902044 8.039579 7.9627433 -2.9743664 6.7899823 1.2342639 5.3115835 4.0514817 1.2916535 -0.7269467 -2.725907 -2.539145 -2.8342524 -1.5142931 2.8508828 9.282205 -4.09849 0.44468933 3.6372287 -4.293094 0.11874628 1.6326307 0.3962381 4.526676 -8.584523 5.5231776 -3.992352 0.17253491 -6.6100316 2.9167204 8.0342655 6.636729 -2.573053 0.11604346 -0.41400436 3.0230277 5.2877116 -2.672615 3.2676992 1.2588265 8.267133 -0.7388725 -3.720307 -2.4254827 -0.8325969 3.9055266 1.4147012 2.6984076 3.0294027 1.0968163 3.4039028 0.57952476 2.2189567 -6.0239563 -1.5392833 -1.2608745 -1.2998477 2.0783176 -4.392868 -4.558213 -0.30383962 5.673996 -7.9877467 -5.6514263 -10.106752 -4.092162 1.2451133 -0.6504578 0.87237495 6.162908 -2.6629133 4.886003 3.2443776 -1.1794614 -0.07456896 -0.9055524 4.792686 -11.788408 10.008639 7.450755 -2.8429883 6.081784 8.00923 -2.9615614 -11.806064 6.048618 4.3652306 2.509914 -2.4274058 -1.3437033 6.4854927 2.140977 -9.501576 -2.6722834 -3.1280358 1.5067592 8.655589 -10.914568 0.34502283 1.8115473 -7.496578 2.9604664 3.4404578 -4.5341635 -11.785085 5.7245636 0.33283994 -2.4836147 2.3013408 0.03448704 5.2372766 -7.2999287 -4.022244 1.009196 -7.3111696 -2.8066616 2.7005386 -1.9208033 10.030812 11.734442 -3.670018 -0.033524483 3.3328986 4.6829085 4.103887 2.7513561 2.6625443 -5.934214 7.5474625 6.5801787 -8.684003 -1.4513767 4.8318443 -0.6717155 -5.5784826 2.0774846 2.4130056 -1.649678 -6.951765 6.026615 -2.8502657 0.9201191 4.7855234 0.8350831 2.732614 -0.7795528 2.7848067 -2.0754192 2.7410908 -1.0258518 0.85609704 2.7706723 1.3736621 -3.8493485 3.0084841 0.11513862 -2.2270398 -1.3956592 -1.8599124 1.8125243 1.053725 2.66622 0.3763165 5.3153586 3.3987694 0.77119875 6.0529356 5.0688314 -3.087361 7.4588075 1.075672 1.942572 1.6511807 -4.147782 -5.793702 -0.15521131 -7.5914936 -1.3880157 5.442973 -0.03722599 -0.5958586 -0.06243047 4.200867 9.336804 -1.7587304 -4.3845253 0.50066495 3.974347 -1.729423 -1.6179762 -1.0413737 -2.1329308 1.9513417 3.6256921 3.025822 -3.090631 -2.5811 0.33741254 1.450704 1.0402361 -5.5585318 2.1383748 2.4639091 5.1465836 5.777822 3.7547007 -5.5963316 -0.5847331 3.3768408 -4.0957193 3.1728876 -1.5965588 1.7059729 0.047361106 -3.1741128 -2.2423024 -4.236961 3.7853796 2.7262647 1.0348444 5.4123044 4.518677 -0.25118136 -5.4073706 1.0950263 7.4029484 11.203971 -8.861861 -2.8322217 3.5637717 2.412537 -3.334403 -12.307443 -5.4920774 -6.7722034 5.5016694 5.0197806 -1.4826986 4.841638 -1.4733973 7.0994844 2.5097175 5.6778107 -0.41067046 8.584495 -5.6434903 -0.5641458 -10.970017 0.9151358 7.352944 4.246336 1.7806287	Bambuterol is a carbamate ester that is terbutaline in which both of the phenolic hydroxy groups have been protected as the corresponding N,N-dimethylcarbamates. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. It has a role as a beta-adrenergic agonist, a prodrug, a bronchodilator agent, an anti-asthmatic drug, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a sympathomimetic agent and a tocolytic agent. It is a carbamate ester and a member of phenylethanolamines. It derives from a terbutaline.
44229177	0.6341127 1.9586412 0.8630115 -0.82649565 -0.6890976 -3.5346072 -1.1829579 0.5617946 -2.2709765 3.3531132 2.562623 -2.6680298 1.5422007 0.041031446 1.1948261 -1.634239 1.5477549 -0.8826515 -3.706869 1.9710069 -2.062476 -2.682183 -2.073675 -4.7833376 -1.7691272 2.5263827 1.4984312 4.5294952 -2.3117633 -3.8262932 -2.5218325 -1.5980573 0.440311 3.7389107 2.7633014 2.1859267 -2.2063642 3.118253 1.1884434 4.526094 -0.8675859 -0.92470694 1.0338534 1.1427413 -2.5158587 1.0045564 1.0206742 -0.5944544 -1.7300508 0.292123 3.0685341 -0.22520907 1.8091118 3.1498072 2.6060996 -0.1702303 0.45666754 0.15829545 -0.01273337 -1.2149355 -0.088154964 -3.3664618 0.48558116 3.631515 -1.729233 0.36599842 0.6856118 1.1698365 -0.25381058 -0.9115598 2.0828357 2.1206636 -3.5787547 -0.64467055 -1.4308562 -1.6342751 -2.8238485 -0.68619347 0.24863452 0.43409994 -2.4230287 -1.1387036 -1.2806095 2.3242476 1.1772017 -1.7886715 -2.2354786 1.3732454 0.8742578 0.046023495 -0.5631097 2.2727296 1.5359102 2.4200513 -0.960721 -0.5655322 0.22017276 -1.7772033 -0.56962204 0.5190643 1.4594232 0.49360934 -0.9205223 -0.80542624 -1.7985983 -0.26336986 -0.73245615 0.4641341 0.8238802 3.1137583 -0.6278759 -0.40228173 -3.7974415 -0.8222052 -0.9255602 -0.9523083 0.37209716 1.1027671 1.6239301 2.608598 1.5671321 0.5752542 0.0995932 -0.7651738 0.877036 -2.4966617 3.8289218 2.1233869 -0.9545477 1.2260842 2.1254241 -0.15717368 -2.5415998 2.2433693 0.9841783 0.37348014 -0.40093565 0.28566998 5.2835875 1.5646069 -0.5490752 0.15215926 0.035391785 3.6540072 4.333849 -4.2902913 -1.279555 2.8908637 -1.1976948 0.9549161 -1.0733882 -0.038364083 -2.9042857 0.5068553 0.34924996 -0.1411535 1.1502833 2.4625986 3.768588 -1.3549491 -5.434511 2.0272636 -0.16690812 -2.373958 1.3539271 -1.8188014 3.0364945 3.943713 -2.7388048 1.3046466 -0.47012132 1.8816786 0.20024233 1.0003902 0.22144051 -0.7823902 4.871095 2.9566255 -1.3759836 -3.2433343 2.5765872 -1.5455575 -2.3917975 -0.33579597 1.9708153 0.785348 -4.1775236 -0.7360116 1.0632353 1.768213 2.9629436 3.296917 0.8413516 -1.6066091 -1.9852281 1.3082571 1.7290964 0.06366328 1.9435226 -0.8955699 -2.6519928 -1.0915064 0.8951978 2.598399 -1.9116161 -1.555644 1.7298622 -0.1571168 2.5290866 0.33597943 -0.9817159 1.3207808 1.5969665 -1.2385968 3.9059606 -0.54523003 -2.9072344 -1.3855292 2.81627 -0.017495686 -0.08631243 3.0458288 -2.2946117 2.0117986 -5.6501565 1.0077865 -0.051967155 1.1020555 -1.41513 1.0765882 1.4102298 2.0629992 -2.297616 -1.9999243 0.50221086 0.15110697 1.6745975 -1.1787306 -0.86330277 -0.87674445 1.2443179 0.7563 0.6767545 -0.78301454 0.19000922 -1.6480509 1.3382386 -0.6076884 -2.1668723 0.9864478 2.8336046 0.6832113 -0.9231412 0.9090591 -0.32075968 -0.81639713 3.4391108 -2.6348052 -0.49637237 -1.7752022 1.4915378 -3.2343192 -2.5800366 -2.724644 -0.25834644 1.2894127 3.6274974 -0.005579345 3.563757 -1.1220872 -1.2754501 0.26252818 3.748892 3.7807732 1.4301422 0.6889977 -0.013679393 -0.8930666 -1.0491612 -2.006331 -2.0920951 0.7520862 -1.0317261 0.05003865 1.8646312 0.56812966 0.7059042 0.4088527 1.6577202 1.3474438 5.502279 0.6580691 0.7480872 -0.88410854 0.15064842 -1.7545348 0.17713022 0.88360536 3.4456053 0.5477545	1-hydroxy-5-(methylthio)-3-oxopent-1-en-2-olate is conjugate base of 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one arising from deprotonation of the 2-hydroxy group. It is a conjugate base of a 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one.
10214674	-1.3011446 3.6932545 -0.9623146 -5.3372583 2.104863 -6.3714337 -2.370959 4.9534826 -4.0426345 2.2325132 3.2757547 -6.612584 2.07275 0.8163859 0.8650685 -3.3285666 0.4737605 0.6410459 -7.701634 3.657101 -5.622244 -5.7993727 -1.9905652 -8.389492 0.1387596 2.761242 2.1644468 3.906601 -4.110339 -5.0850897 -1.4177654 -2.6315715 2.2967877 4.3317947 0.949253 4.439872 0.23531124 4.637893 0.17019156 4.8154736 -3.1733077 -0.33899036 1.0645019 -2.5550842 -5.781847 -0.33371836 2.5111082 0.1074268 -2.6832678 4.7116466 4.487908 2.320637 1.3162167 3.1966386 0.8611474 -0.58675647 -0.45611358 -2.1860917 -0.77666545 -1.5885034 -1.9465438 -2.6177397 2.8990855 3.4646895 -1.6516962 2.1762722 1.2858149 0.6374177 -0.5678545 2.351173 1.4639556 3.0804987 -3.2420099 1.693349 -2.6552625 -2.2750049 -3.1982117 2.8852308 2.5894563 4.8699956 -2.925942 -4.332221 -0.55022454 1.5851876 1.72453 -2.1379905 0.3001439 1.4730873 5.662267 -1.4908891 -0.5337321 -1.1576024 -0.014585033 2.9378088 0.4055551 0.46679574 0.89757496 -1.1228257 -4.7090845 1.0591806 1.1649318 0.49778202 -4.267804 -2.8842127 1.0535386 0.3005354 -0.82203615 -1.9873807 0.47169966 2.5594902 -3.8935764 -2.867922 -5.143389 -0.5864614 3.1697574 -2.9113376 3.7506678 1.6641147 0.80342597 5.8563223 1.8961511 0.0734658 -5.536957 -1.6085491 3.977276 -5.1342587 4.5803747 6.765174 -0.38654315 1.5581028 6.640407 0.6966691 -4.4186554 2.1527247 5.7202773 0.67346996 -2.40043 -1.2631497 8.435758 1.173717 -1.3109365 0.045973398 1.1665778 4.9980183 8.611654 -8.483985 -2.1371827 3.613275 -5.7937016 2.5225852 5.7807064 -3.080363 -6.6789885 2.0839155 -2.452698 1.514939 6.2092257 3.2796612 3.8874834 -4.464896 -5.0802145 -0.12755598 -2.2093387 -4.3695364 4.4643173 -4.064006 8.746419 3.6662874 -3.5655813 -1.2011175 -0.69793844 2.1306584 3.527183 0.12986869 0.8463128 -2.6956184 8.372816 2.579188 -7.7939687 -5.355188 6.8191648 -2.1866138 -6.5300617 0.46998364 5.787782 3.0226655 -3.67116 0.24318184 0.75724 2.8232603 6.726319 3.3015869 0.35854626 -2.868643 -4.2295966 0.42800015 2.4466743 2.4181178 0.91390574 -2.3057055 -3.8459644 -5.668516 2.0098395 3.082007 -0.80656147 -1.929524 1.8084823 0.47631887 4.746344 3.1488018 0.04478725 3.5204 1.4821401 -1.2251196 3.4034421 1.3107138 -5.4191957 0.3950717 2.8572955 -1.8121297 0.15873893 -0.65013015 -5.894341 1.5468765 -8.635861 1.1324934 0.36824527 1.4716609 -3.226791 0.26763725 0.41478872 5.4449916 -3.2965517 -3.9589713 -0.31596196 1.4300115 1.994303 0.2951301 0.5916992 -0.7019488 1.3983665 -1.1139807 -0.8534256 -0.1909601 1.1828718 -3.5080767 1.0725294 -1.7858499 -3.44024 2.475117 5.0311594 3.8128126 0.018449008 1.196124 -3.7944522 -0.619722 5.5913854 -4.706333 -0.12105879 -3.5794895 0.048792467 -5.317655 -3.0047123 1.0498021 -1.1617794 -0.29741305 2.4612553 1.5538337 3.9635816 -0.40008855 -1.4478557 0.20096606 2.551307 5.477792 7.047946 -1.5590882 -0.27171472 1.3997366 -0.22232786 -1.002651 -5.7098236 -3.7126925 -1.4937575 2.6624765 5.82548 -2.0603604 2.8132777 0.430697 5.246712 -0.5716558 6.598426 -0.9312376 4.756048 -1.1270313 -0.08366412 -5.630383 3.0233388 -0.14149362 3.5387845 3.6747952	Gamma-glutamyltyramine is an L-glutamine derivative obtained by formal condensation of the side-chain carboxy group of glutamic acid with the amino group of tyramine. It has a role as a bacterial metabolite. It is a L-glutamine derivative and a dicarboxylic acid monoamide. It derives from a tyramine. It is a tautomer of a gamma-glutamyltyramine zwitterion.
90657145	0.9968811 4.7080965 1.8558028 -8.122121 0.11691038 -9.65996 -6.2287993 4.1296983 -4.7885647 4.487877 12.3820505 -11.975797 2.976535 3.8010657 2.642129 -4.5337377 1.6953577 4.7797904 -14.304776 4.4778814 -5.5015006 -5.743645 1.1603543 -15.478562 -3.8863587 6.164278 2.1259308 14.874937 -6.297801 -5.9552603 1.2524273 -6.4746137 1.9961706 7.685091 7.36513 6.5541196 -2.9238002 14.126303 -0.5151529 6.1847563 -2.557022 -4.7018013 -1.780782 -6.585827 -4.729796 -4.0157895 1.0055594 -1.7438679 0.3536359 7.2267504 10.898283 1.1661159 5.584514 7.0421705 4.2097507 -4.4514585 -1.7376931 -2.3188415 -0.52561164 -3.3496306 -4.343831 -8.659717 -2.6132467 12.188269 4.9981647 -1.2293222 0.7954196 -1.3972409 4.91621 -1.0119731 2.9532096 -1.8012323 -5.5542994 5.589735 -5.478968 -2.2097154 -8.025642 11.378015 5.428709 7.3126554 -6.60504 -6.2398267 -1.3302495 4.848228 3.3183386 -1.5184741 -2.8949678 0.9280524 15.476604 -6.0628057 -0.40946537 3.2764115 5.7677307 0.07913175 1.9009023 -1.2292235 3.9859874 -1.6702205 1.7061291 6.085238 6.2527122 -1.2758687 -7.7234416 -2.9955218 -7.746605 6.588716 1.9514714 -5.831957 5.4360156 7.9775996 -5.365669 3.9342074 -10.850598 -1.8989676 6.2039795 -1.7704874 0.133915 3.7133858 5.1245866 10.645074 13.693796 1.227072 -6.752725 -2.035117 6.9494934 -17.949017 10.097846 11.137207 -2.485101 6.0361485 10.153127 -7.070202 -8.832209 4.0387707 10.237906 2.252869 3.7720609 -0.07627869 14.414463 4.127164 -7.4845357 1.3856406 -1.7261482 5.8665185 14.376682 -19.07803 -5.996094 9.598676 -8.104641 2.5042505 6.4296803 -0.71048343 -12.703549 3.7506335 -5.2912545 6.7776556 8.181415 8.498723 14.113513 -4.7720566 -13.460508 2.8681982 -4.439529 -7.5938535 12.889519 -2.4248006 9.882119 13.269765 -6.570775 4.3354197 4.70288 9.605374 1.7861962 0.49558714 -0.057185486 -1.8249749 13.784157 6.185192 -12.669003 -10.367074 4.704751 -0.2666681 -9.15652 -1.6438868 7.8776135 1.2138911 -6.9140763 2.8543842 3.4238539 9.04874 4.6068616 10.022865 -0.21856451 -0.22316074 -3.5544755 2.3660161 4.891548 3.444265 5.6282587 0.8716186 -5.718479 -2.6912234 5.3496885 6.3421164 0.8117688 -8.444575 0.12604937 -0.116692305 3.1535034 2.274203 -5.8180237 1.4330957 5.2976356 -10.031789 4.084722 -1.326754 -7.2302704 -0.19927302 7.514403 -2.5168319 0.82621264 2.5463624 -9.873781 4.7950563 -18.19325 1.0540725 0.19869271 0.26439166 -5.734519 4.0864615 2.2593753 8.448355 -5.544941 -6.211085 -1.2387985 0.8887728 8.045137 -0.49057117 -4.8899164 -0.21360762 0.4733896 -4.4377832 1.3262488 -3.5627942 4.164167 2.4980464 2.5846395 -1.4613615 -4.667554 6.5594893 4.9742117 2.456311 2.0450683 1.965726 -1.7585765 -3.3164458 5.8280807 -9.711351 -4.399779 -7.156789 0.83872664 -9.881651 -3.1985447 -2.6678483 1.0422286 1.365219 -0.23232022 -4.2400646 5.4014926 -1.4300815 -4.414393 -5.6595182 4.6482077 8.399507 4.3891144 7.522044 -0.3238542 -0.39338514 6.688917 -4.0517397 -11.27295 -2.8681889 -7.90083 0.31170392 10.87445 0.8702481 5.767255 -1.1107175 7.8616548 4.7798786 8.237286 3.574585 8.265801 -1.2602193 4.687535 -8.349741 4.3484225 -1.6944152 6.8675365 8.556648	16-sinapoyloxypalmitate is a monocarboxylic acid anion that is the conjugate base of 16-sinapoyloxypalmitic acid resulting from the deprotonation of the carboxy group. It is a conjugate base of a 16-sinapoyloxypalmitic acid.
489941	7.383892 4.843073 -2.2370186 -2.3763554 -7.0193086 -1.7791528 -4.9376354 -1.6594353 3.3964348 9.94547 13.206645 -10.566635 -3.14191 15.0750065 4.469792 -0.7739317 18.535664 -2.6951694 -10.706611 5.6169896 -4.227229 -15.103357 -9.27805 2.4933445 -9.698794 2.8942811 -1.7909312 19.277617 -1.6807617 -10.619181 2.6649039 2.5844684 -2.6706896 8.318821 12.608517 0.50549704 -1.4758527 6.1335077 -6.677898 0.54893696 -8.090488 6.2081857 20.479658 -6.2035546 -4.2282634 -1.3983592 1.9847949 -1.879598 -3.659382 3.354328 7.4473767 -8.007163 4.473219 1.8281846 0.4368668 14.127722 -0.3534932 10.4348345 -1.5359406 -1.0894796 10.877233 -9.129814 -4.587004 16.850155 -6.0665755 -5.4108934 4.174473 5.788518 2.7393725 -4.286359 -8.429569 -0.7139064 -10.25917 -3.661791 7.738532 -5.5444484 2.8603945 14.127074 5.86181 7.656985 -3.1329703 -2.5575695 -1.9170882 10.78027 3.2310922 -6.5641284 1.8368876 -7.278634 13.970525 -4.538461 6.535227 -2.3360417 -6.5478735 3.4881966 -0.822955 9.098811 -1.4867407 5.4187727 -9.526589 -4.128875 0.056551784 -15.080722 -6.84158 2.7866075 6.490472 8.077938 -9.213684 -13.641535 -5.8929634 12.50833 -10.620722 7.2546077 3.0516918 -2.6257823 9.224066 -5.812591 0.571144 -4.565145 5.909011 12.110956 3.094486 5.7429743 -4.4712296 -3.3142471 12.954172 -13.169022 11.671619 2.3431442 -2.6579983 10.549484 1.113848 1.3940624 -12.544284 1.1210617 10.265398 6.6483397 4.5587263 4.775129 13.012494 10.241456 -8.680248 -0.54023606 1.139231 5.973958 0.8340943 -9.009819 -10.865063 5.791514 -3.0817842 -1.5918939 -8.237819 -4.054596 -9.463879 3.8157926 7.7123237 -2.7654517 4.739207 5.2003837 9.449718 -5.609048 -3.479908 3.439565 -8.246471 -4.1192026 -16.537546 0.3598073 11.711295 3.0218139 -7.657897 -5.762409 2.3519468 7.476942 -0.6204306 0.85417485 -4.144187 -4.611443 -3.0882385 8.691632 -3.1320028 3.1461515 -5.3166876 5.082163 -10.307579 -0.21395448 7.8524494 1.1061261 -10.104431 5.4532475 2.2539701 1.8154116 10.973179 6.144045 6.3692174 -9.846359 6.2780933 0.6251073 11.058357 -2.7794056 2.237606 3.1575837 2.6916108 3.1444256 6.37827 11.944785 3.7685251 6.8875346 9.817871 -1.8744823 4.193007 7.1780047 0.6838137 -0.23694426 -8.110429 -9.302742 6.515829 0.26746893 -0.12847401 -4.424592 1.3695924 6.0466394 8.734665 -7.0735917 -8.14781 -1.7151159 0.007703267 -12.413187 -2.0119154 3.1075664 2.1747458 8.358682 -1.8823551 1.9835563 5.0218534 -6.6213784 2.4303048 4.747347 4.4413304 -0.77650744 -3.867704 -14.811402 -6.4645195 0.50996137 -8.727195 3.417627 -10.682536 -4.313227 -0.17363547 10.147904 -5.7690244 -7.3971224 2.3824887 2.6893342 -3.0687482 0.011583537 -1.2844079 11.773905 7.0826826 -4.02275 4.6827044 -2.2208314 -10.421815 2.3233118 -8.928762 0.9141356 -6.7189918 -7.7161674 3.4059105 -1.5490282 6.6900663 -4.485241 2.1649299 -2.0268235 -4.5612354 16.615276 8.348492 -2.6848938 -3.817167 4.6178856 -4.858769 -9.514546 -16.21502 -4.8004394 -0.48079666 1.335125 -0.90851665 -7.1380434 -14.903358 2.1889448 13.271061 5.5972543 8.037972 -2.7502224 17.358316 5.8420525 -6.9293203 -16.051641 1.667575 -4.4013906 2.9025836 9.368475	Moronic acid is a pentacyclic triterpenoid that is olean-18-ene substituted at position 3 by an oxo group and position 28 by a carboxy group. It has a role as a metabolite, an anti-HSV-1 agent and an anti-HIV agent. It derives from a hydride of an oleanane.
6941548	-1.1516433 3.1105454 -0.72110677 -3.099807 -1.1241579 -4.6606517 -4.3241634 0.5010677 -0.7818493 -0.45584682 5.1096387 -4.4272385 1.0477146 4.429729 0.35840172 -0.8298528 -0.36276937 -0.86661303 -7.3740416 3.4105575 -4.4592557 -2.6945372 -0.004836321 -4.2476854 -1.2338296 0.18098795 -0.20016758 5.321506 -0.5413838 -3.4432402 -0.19794282 -2.9197667 2.226383 3.8921402 1.0377569 3.7011805 1.2874 1.6389678 -0.24460115 1.3062265 -1.6296175 0.74059856 0.48358342 -4.2970543 -1.413038 -2.479549 4.0779476 -2.9116247 -0.106426656 2.9207094 5.0481973 -0.054157868 2.3710713 2.2989602 1.460938 0.20818776 -0.7796507 -2.1614132 -3.2181559 0.10869787 -1.6578978 -0.069027424 -0.09875795 2.1042356 -1.6618801 1.2641032 1.7501962 1.3336612 0.45463055 0.626699 1.2920132 3.6252828 -1.620744 -1.239408 -3.1109135 -0.3309167 -3.3055224 2.5854003 4.025869 4.955135 0.6203059 -2.435577 -0.18387231 -0.4977055 -0.44879943 -1.9492335 -0.8654184 1.6746655 4.7111287 -0.37033838 -2.6023674 -3.2094781 -0.2238906 1.7252567 -0.13883868 2.9061375 0.7346387 1.2099625 -3.8203578 0.49460703 0.6590551 -3.0923388 -3.6013863 -1.6566471 0.097208686 0.048605487 -0.3578856 -3.1835716 0.47293177 1.6659882 -1.6095437 -3.8737812 -2.5517924 -1.5234456 3.099246 -1.458299 2.7476807 1.2551311 -0.016311139 2.0780714 2.5929115 -2.2042432 -2.7862637 -2.1166978 2.883909 -4.3890433 4.948208 3.7064736 -0.393727 0.33304563 3.6156716 -0.55000305 -6.151511 2.4698455 4.0863132 2.7294283 -0.18096651 -1.5895114 3.9333289 2.517199 -1.1621045 -0.8147699 -1.345057 1.4662364 6.209409 -6.481624 -1.1123931 2.2960038 -2.5833774 0.31515253 2.4319 -1.4220397 -6.73861 0.63259435 1.4358951 0.030741762 3.4433208 0.12420499 -0.043613415 -3.2343795 -1.855325 -0.2762608 -2.8761418 -2.7228637 2.158037 -3.6908374 6.268037 3.6670113 -3.0111978 -0.3347937 -0.35572207 0.9211922 3.44552 -0.97330725 1.9327184 -3.5126655 3.9853265 1.3900043 -2.6418588 -2.051709 4.2837048 0.8556855 -3.089652 -0.17954434 2.4296732 0.13493955 -4.732298 2.6358914 -0.28560114 1.5498365 4.8433485 1.3845527 0.1457653 -1.8941488 -2.8496952 -1.5024343 1.0982155 -1.4361596 -0.5629863 -1.5945934 -0.19988173 -2.991254 2.0308335 2.5552828 0.23503804 0.64944565 -0.019631177 -0.9820804 3.3000128 1.8831344 -2.2827716 1.9924428 -0.013455516 1.3516562 2.6758893 0.92206705 -2.6308956 2.1392744 0.32160228 -0.24569935 2.0866368 -4.484392 -4.9663315 -0.31476298 -4.4067817 -0.50366676 3.3429384 -2.472444 -0.15138789 -0.98010516 2.3229427 6.856636 -0.0862709 -1.9126192 -0.26991475 -0.50503016 0.2919619 0.60878897 -0.6130328 1.5147556 1.0095872 -1.5904269 -0.62357026 0.32288587 -0.1621652 -1.808895 1.965413 1.0753539 -3.4580564 0.7432864 0.59281784 3.511799 2.4395897 -0.45660245 -3.5763624 -0.61902577 1.5124123 -1.3381187 1.5209044 -2.1539295 0.15361127 -0.0049064793 -1.4130263 2.3872626 -3.2748716 0.26803496 -0.88626647 0.4699464 0.27220416 1.0393927 1.6273818 -2.3184724 1.416787 4.7191 6.7217336 -3.2181702 3.222398 3.2634385 -0.66380966 -0.5433405 -4.9704733 -3.8187099 -3.9087684 3.874885 2.6063685 -0.15540789 1.5901004 -0.8600209 2.2924283 -0.8035528 3.0012124 2.097668 3.595237 -5.20464 0.88015807 -2.440198 -1.3895665 1.4285045 0.9466027 1.7504928	(R)-2-(4-chloro-2-methylphenoxy)propanoate is a monocarboxylic acid anion that is the conjugate base of (R)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (R)-mecoprop. It is an enantiomer of a (S)-2-(4-chloro-2-methylphenoxy)propanoate.
5461143	0.025401667 1.8812158 -0.31831396 -1.1034114 -1.7746387 -3.3092027 -0.41123906 1.9586306 -2.2521136 2.0654955 2.9501486 -2.8087487 0.37422103 -0.04728964 -1.368046 -1.7783173 -0.65984285 0.3232895 -3.924774 1.2769977 -3.1125305 -2.832421 -2.0457911 -1.8502886 -1.6956189 1.6896081 0.9808381 1.5731728 -1.0554892 -2.6741335 -0.8929653 -2.4184465 0.16666439 1.4853987 2.9144328 2.0158465 -0.17401972 1.6511987 0.34363943 3.5981822 -0.77465546 -1.5488598 -0.24689426 0.037336525 -2.4689214 1.6714268 0.33273107 0.11516169 -2.0088425 0.98622954 2.8919883 0.47644183 1.0228797 1.0028025 1.3804437 0.2019195 -0.020268932 -0.8594503 -0.9577248 -0.5265738 -0.5732595 -1.0928665 1.2964664 1.8353448 -1.8869724 1.8785444 1.6885117 1.2202014 0.8299046 -1.4040854 1.5626175 1.9315792 -2.322757 -0.5494292 -1.7928988 0.24008203 -1.3199865 0.32221526 -0.20288709 2.2619967 -2.405136 -2.1289713 0.1010687 1.1634135 1.0805504 -1.1985037 -0.10152745 1.4845724 0.18018481 0.25225776 -0.42574942 1.1809763 -0.28869784 0.746718 -1.7090343 0.974265 0.5957183 -0.8779224 -1.1487507 -0.33689147 1.9118209 0.21386361 -1.423331 -1.50831 -1.6024867 -1.043105 0.17202035 -0.2596198 0.25288323 0.13636085 -1.5532832 -1.7808565 -2.8532796 -0.2798956 0.91454893 0.073389634 1.2759751 0.82667804 1.6221884 1.9278691 1.6277823 -0.40905204 -1.6226101 -0.65476304 0.63124895 -2.4366562 3.0343604 3.2153273 -0.52341247 -0.2852099 3.5341346 -0.063584946 -1.7860531 0.96175045 1.8650159 -0.21931432 0.54670256 -0.508735 3.9463425 -0.030307025 0.26744372 -0.1292838 0.6576394 2.8649073 3.1646297 -2.354282 -0.43392363 2.3705523 -1.1361443 -0.05044125 0.83751667 -0.07317534 -3.1936386 -0.6829624 0.5799886 0.7209374 2.3432188 1.0043031 1.6726332 -0.51033485 -2.6808093 2.1240628 0.13573855 -2.3898816 1.1633523 -2.7864892 2.0575585 1.6338038 -1.1526581 0.33543184 -0.6051065 2.2427068 0.13406983 -0.23926768 0.009437814 -0.64308506 3.7376163 1.2780943 -0.98355573 -3.6476066 2.296236 -0.36636502 -2.5691724 -0.12683526 1.6071103 -0.021490902 -1.6439333 -0.31010684 1.546254 0.94373685 2.6165936 3.2173867 1.4425035 -1.3426942 -1.6288624 1.7056267 1.0132691 1.0578586 0.4671452 -0.94118345 -2.6744 -0.9586326 1.1787763 0.56712466 0.9369025 0.15082029 1.400424 0.24999893 2.0435076 0.6897071 0.021786924 0.488823 0.7641169 -0.5557136 1.1867127 -0.49894226 -0.8849666 -0.7170737 1.2210495 -0.029199086 -0.75844955 1.5372626 -1.7414172 1.4068933 -3.5265915 0.45457375 -1.5944935 -0.6531704 -2.8409686 1.5450042 -0.18653733 1.7771865 -1.3383585 -1.1751933 1.4706221 -0.22345555 1.9504745 -1.9083499 -0.17454493 -1.135407 0.6424147 -0.2101029 -0.044037156 -1.0745072 0.58236307 -0.84938097 -1.249703 0.85447377 -1.2897669 1.4138668 2.3397124 1.5061644 -0.21991283 2.1368275 -0.6497582 -0.24898794 2.6850822 -2.5528774 0.584422 0.14099893 0.7053175 -1.9613527 0.0088586435 -1.2746934 0.23038696 1.0930374 2.6278386 0.610674 2.852071 -0.5878668 -1.9559608 0.34075814 1.3171875 1.7740582 1.9600033 0.29424322 1.3026556 -0.012742937 -0.27190816 -1.4272344 -2.8355265 -0.63825125 -2.0161333 0.30310622 2.9214134 -0.7524607 0.46813053 0.11429772 2.0547025 0.6694098 3.6848578 -0.17173514 1.6741478 -1.4703026 -0.8391806 -1.0399328 -0.50830126 0.80303997 2.0480587 0.5222829	L-aspartate 4-semialdehyde is an alpha-amino-acid anion that is the conjugate base of L-aspartic 4-semialdehyde, arising from deprotonation of the carboxy group. It derives from a L-aspartate(1-). It is a conjugate base of a L-aspartic 4-semialdehyde.
193091	-1.6069636 5.753736 -0.71078396 -0.54119974 0.1325136 -10.3882 -0.7970301 3.328813 6.486306 0.70168185 1.5260408 -6.992857 -3.1207678 8.548494 1.332205 -2.0398266 4.1091433 -1.7411672 -16.35309 7.352413 -4.1244555 -7.78491 -5.8656044 -5.080516 -4.5280633 -0.014087617 0.09476888 6.1322823 -1.7027786 -6.103386 0.010145068 -0.880351 3.9842138 5.3822575 7.651517 3.3470516 -0.36462462 6.001231 -0.53373 0.4451213 -4.22167 2.826618 -0.28853583 -1.9673703 -3.8420053 0.05068323 1.1670493 2.2495153 0.7025097 6.17045 5.7386384 -1.1469034 4.06635 3.651613 4.7939577 -2.0477393 -1.9543157 -0.95207834 -3.2644222 -1.8565259 0.14620297 -2.5426145 1.7417754 3.50574 -4.2417974 0.70240706 1.6770048 3.4611132 0.90825355 -1.4984022 2.7735443 2.539024 -4.2858915 1.7196121 -1.6295018 -2.9820437 -7.2251835 7.2844253 2.7611904 4.3130746 -3.0877423 -6.930294 0.25592846 3.5796535 0.31092715 -1.9084672 4.615342 3.452691 5.957922 -4.2569275 -2.277407 -0.8718204 1.3354886 2.0350642 -0.6534369 0.1631938 3.1954553 -0.11214849 -1.2414249 -1.0917432 1.050729 -0.8833814 -9.453065 -1.9498745 4.8249073 0.7061846 1.0721409 -0.35899648 -0.16057467 4.840916 -3.595438 -0.39658856 -0.6497953 -1.509539 7.0627565 -4.1361327 -0.17739183 1.4928916 4.6842327 6.360092 6.253972 -0.25310576 -9.772151 -2.8967268 4.684704 -9.206195 10.482096 5.3091226 -3.1368153 5.568639 3.7471068 1.1238873 -8.170324 8.079159 14.11273 2.8385224 4.649047 0.1584603 9.933791 8.972115 -1.7967533 -1.9864066 2.3564086 4.372075 13.472264 -4.8362627 -4.332711 9.381105 -6.5262184 1.0168111 6.7778416 1.1364204 -11.737273 0.33765745 -0.7461644 2.6803741 11.188189 4.874352 8.758589 -4.0471253 -8.864788 0.23298933 -9.106308 -2.6052666 3.4513664 -6.089915 16.292559 4.775757 -5.7439384 -1.4746568 3.0945053 2.4914002 7.0586524 -3.5462198 0.95647883 -0.94748634 7.6233616 5.0758495 -0.28958797 2.2775316 -1.9290241 -0.15259108 -4.788212 -0.49673316 4.2834544 -3.2794838 -0.889907 -1.1692319 0.95204604 -1.4136522 6.825445 2.0580237 1.292125 0.5132256 -2.7486968 4.628258 1.5559548 -0.85263383 -0.8792163 -0.14759277 -1.1786089 -3.5520725 2.5224519 6.70015 2.486474 1.4792401 0.5995706 -2.5689652 2.295698 4.5534453 2.8715518 1.9713447 -1.8571568 0.6920048 1.9439969 3.0382235 -1.4419355 1.8492503 1.5558927 -3.646065 -1.3554595 -4.5865793 -4.3395867 2.728998 -5.7790775 -5.394415 -2.47215 -1.253206 0.8701301 -2.0185375 0.15413508 2.7672753 0.101343185 1.074023 -3.670117 -0.3878052 6.1073337 1.0175042 -4.4344945 -2.4675336 0.35351378 -4.9746428 -4.773814 -0.5700538 4.142434 -1.1714329 2.9289484 -1.7179209 -2.4430296 -0.39949787 5.1934295 3.7567143 -0.7883584 1.8706342 0.054468267 3.0983548 1.2523272 -8.885772 -3.1603537 -0.6780822 -2.2286174 -4.769022 -1.5467013 1.7901521 -1.8292145 -1.6061325 2.591196 0.5425919 2.022868 -1.1915991 1.7205784 1.1239828 1.8877113 1.862577 9.464733 5.8655 0.57191443 -3.2827086 0.9945535 1.0542817 -2.5302815 -3.6775625 -1.6423453 0.041589215 5.642909 -5.3955216 -2.3056898 -2.2372334 7.3075986 1.2922777 2.1800842 -2.893367 12.170353 -3.040657 1.4990245 -6.7795906 -1.2036297 -1.3710736 3.9772987 4.106195	Uridin-5-yloxyacetic acid is a derivative of uridine, bearing an additional carboxymethoxy substituent at position 5 on the uracil ring. It is a member of uridines and a monocarboxylic acid.
220278	-0.15137939 2.359499 3.2672389 -1.7640848 1.2823431 -1.9437242 -0.276081 0.80974656 -1.4012327 3.4472616 1.173047 -2.6546507 -0.67576957 0.4530468 0.69544125 -1.5301923 0.28914532 -1.1206139 -2.4516604 1.8919116 -2.5081975 -1.8249071 -2.807281 -5.316319 -0.72880363 3.3086295 1.2433335 4.252535 -1.6180079 -2.8099923 -0.7637498 -1.7791038 -0.47855926 2.677486 3.3713293 1.2206566 -2.9203618 4.8560195 -0.72696406 2.0044045 -0.9487903 -2.6324668 1.6551843 0.9313305 -2.8014374 0.1733998 0.5849201 1.4544458 0.20590767 3.0650516 1.190227 0.09775387 2.2101324 1.2237881 1.6707679 -2.3518739 1.2157309 0.4004063 0.34270346 -1.8471447 -1.8468195 -3.1405656 1.2422618 3.9351282 0.091193065 -0.408566 -0.14353386 -0.13837716 -1.4129628 -0.22951871 -0.090351805 0.18550122 -1.0148512 0.6801732 -1.0944272 -0.7851429 -0.65774655 2.808099 -1.0233563 -1.396622 -1.6860634 -0.46344957 -0.615422 0.8648592 1.1838558 -0.108187914 0.006795652 1.022716 2.789638 -1.0613797 -0.56043375 1.6160431 1.8558245 0.43054786 -0.12408772 -1.6758112 -0.09031206 -0.1232897 0.8476712 1.8190124 0.5707836 2.7569695 -1.0750254 0.53915477 -1.9276392 0.40527022 1.3085347 2.4020247 1.2201148 2.4592595 -1.6908745 0.17749006 -2.7855206 -1.1920588 -0.20887646 -1.9258707 -0.61507314 0.52151686 0.84104645 3.7746084 1.983835 2.33722 -2.5119932 0.48704004 0.55253255 -2.6407795 3.6118178 1.242842 -1.2850674 1.6759733 2.6228628 -1.0269184 -1.5375605 2.9897196 1.9336679 0.80332226 0.07077736 0.8727681 5.0745053 2.1756344 -2.0996053 1.4087958 0.77729446 2.6471052 4.570542 -2.780865 -2.1690626 4.3248596 -2.9507082 1.8479543 1.9973071 0.19392847 -1.5799739 0.87892646 -1.9282913 1.253101 1.5100961 3.0461175 5.0687423 -1.8041193 -4.3874598 0.06802125 -1.5587485 -2.9151015 1.8171588 0.163601 2.946302 2.9248095 -2.2856736 2.382316 0.6315844 1.5784642 0.8268866 -0.20198146 -0.4307406 -0.9927428 4.3455267 2.3667767 -2.8234725 -2.8665082 -0.2500366 -1.0190552 -1.6346033 -0.1320817 1.2883823 1.4129454 0.10326019 -1.0262365 1.0089302 0.832705 1.7457376 2.88501 -0.8390651 0.986081 -1.2799906 1.8601966 0.059476607 1.4958905 1.5524782 0.05424303 -2.0952597 -2.0121224 1.5418849 3.5449219 -0.0739104 -0.94283134 -0.027279781 -0.6340049 0.15412405 0.018983252 -1.0493836 0.27159554 0.85402143 -2.6746876 0.73863226 0.017066166 -2.9541945 0.34241742 2.5903683 -1.1138451 -0.7969496 1.8796192 -1.3799123 2.6769514 -5.2188926 -0.20657372 -1.2912328 1.0180819 -0.5740186 0.2979483 0.8282128 0.7214008 -1.5792633 -0.8957127 -0.7854527 0.04099629 3.326454 0.5689648 -1.0045782 0.49964085 1.088141 -0.44861567 0.7721815 -1.3421856 1.8282772 0.32545108 1.5253448 -1.9577851 -2.072853 0.5599969 3.4443772 -0.30121395 0.077164695 0.18163116 1.3718791 -1.6672544 2.7232049 -4.0936475 -2.6569417 -1.3932415 0.5786376 -3.048004 -1.8768076 -1.4202427 2.4506712 0.3928167 3.795798 -0.46976265 3.5998752 -0.95887804 -1.5832096 -0.3836352 2.4490223 1.8719653 3.7574222 3.4927523 -0.56037915 -2.6825142 0.9964062 -1.7986935 -0.92551976 -0.78290844 -0.7218991 -0.74866605 3.575893 -0.3129638 0.15515417 0.20322871 3.0144598 1.9115348 2.4286976 1.1990677 2.1081111 -0.43592983 2.042487 -3.4731145 0.7268071 0.08367845 1.7747368 1.6098863	3-[(2-hydroxyethyl)thio]-1-propanol is an aliphatic sulfide that is propan-1-ol substituted by a (2-hydroxyethyl)thio group at position 3. It has a role as a metabolite. It is an aliphatic sulfide and a diol.
11556911	-0.38818735 6.023969 -5.0309553 -0.45497185 0.105632626 -4.408072 -8.492782 0.88456094 -1.1370889 2.9817624 8.752112 -5.432305 -2.0833938 10.239285 -1.8678826 -0.7668545 9.483159 -0.5558479 -13.0481415 6.946414 -11.537174 -3.5049376 1.1615742 -6.9605913 -3.5627065 -2.10116 0.8720783 10.469292 -1.4906683 -1.1550375 -4.1548524 0.076672345 5.063702 10.319519 1.8089511 5.9888887 6.310185 3.599266 -3.0721924 0.2049983 -5.402357 -1.3157376 3.1624064 -4.1112022 -7.1416464 -3.0537722 8.805691 -7.4079814 -2.556855 2.7275138 7.166851 4.475089 6.7790914 2.9642165 -0.911955 6.356953 -2.6313038 -5.3440623 -5.9360194 -3.2675903 3.2455628 -0.32965472 -1.0689453 3.1476276 -2.2221367 1.7732085 4.8920984 6.131716 4.153108 2.515203 0.06149171 4.3258877 -0.46007568 -0.5775962 -1.4442959 -5.25704 -3.2082424 8.725148 12.763022 7.0132504 2.4941967 -6.113052 -0.82932884 2.2720158 2.3767462 -4.7651143 -1.3745496 2.6113563 14.439638 -3.9160812 -4.1514664 -6.62422 -0.034393996 3.3431213 -4.3379216 4.3729777 4.9195914 -2.297458 -4.578118 3.5668004 1.2654588 -4.1323395 -5.7830997 -1.8266426 1.7062414 3.1042914 -2.5604198 -1.3700635 -0.8229843 7.6312656 -10.174993 -2.6157289 -1.2577915 -3.220375 1.6200979 -2.9273808 -2.221973 1.290004 0.96529233 7.1890025 6.6060095 -5.038744 -8.581838 -7.482597 5.4115562 -8.732915 12.918599 4.957694 0.65217626 8.013333 8.999757 -3.3838162 -11.492138 8.729828 9.942968 5.020786 3.9940767 -1.2257273 4.646971 7.6548104 -2.730878 -0.72176874 0.7648611 7.382324 9.516932 -9.8696 -6.4603257 8.967693 -6.082473 -0.14527339 4.0019655 -5.921029 -5.1544247 1.4832525 -2.7974155 -2.3395517 7.906676 3.071285 1.8847499 -5.0751653 -2.68021 0.5076389 -8.76576 -1.7797906 -0.8922802 -7.430869 12.202406 2.2714624 -7.0391717 -3.518765 -1.4847425 1.4126141 9.640059 -1.6351829 3.7856336 -6.045507 7.991359 2.02891 -3.5775037 2.3425283 8.506196 3.7661266 -5.51327 -2.1426172 7.5534763 1.2534511 -6.8778877 4.590288 3.1769474 2.514904 11.556057 6.0966434 4.843012 -4.4726863 -3.4198413 -2.1764984 4.9426484 -2.1988778 -3.773949 2.5113227 -0.5618022 -7.169446 3.6959715 6.114528 1.5928192 5.868142 -1.2482787 -2.1686602 5.310203 5.786156 -4.7363186 5.1720333 2.571935 2.8090994 7.6949344 2.5013006 -3.6792703 -0.4576401 -6.679078 -0.52424073 3.5091493 -5.674499 -8.723813 -2.2749841 -6.7133546 -4.335215 3.4253185 -2.7880657 2.1971083 -3.7489195 4.0663476 11.560855 2.517787 -2.765369 -0.8507218 4.7075005 2.1171732 1.6495866 -0.50454426 -0.92679685 -0.5936184 -4.7259088 -4.5344567 5.3565664 -2.8178241 -2.2494762 10.691471 4.216309 -7.0070777 -0.8071098 3.9269512 7.200521 6.809303 -2.2656884 -10.034531 0.43670577 6.7945385 -7.2571864 3.6339142 -4.8341374 -1.7279828 -2.1629934 -3.558952 2.349922 -6.271019 -6.1400456 0.5815013 0.8047729 3.1030688 3.0684726 4.964176 -2.4524076 4.3415394 9.834526 14.960433 -4.485629 0.48750994 0.6750528 -1.7482616 -4.6224465 -13.979929 -4.813307 -9.279278 6.1836557 6.210069 -3.920021 0.20212664 -4.907208 4.9470162 2.2600868 5.5297356 1.3805308 9.434692 -2.646733 4.2007155 -8.188454 2.5226364 5.9982667 1.1659292 6.093278	Tembotrione is an aromatic ketone that is 2-benzoylcyclohexane-1,3-dione in which the phenyl group is substituted at positions 2, 3, and 4 by chlorine, (2,2,2-trifluoroethoxy)methyl, and methylsulfonyl groups, respectively. It is a post-emergence herbicide used (particularly in conjunction with the herbicide safener cyprosulfamide) for the control of a wide range of broad-leaved and grassy weeds in corn and other crops. It has a role as a herbicide, an agrochemical, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and a carotenoid biosynthesis inhibitor. It is a sulfone, a cyclic ketone, an aromatic ketone, a member of monochlorobenzenes, an organofluorine compound, an ether and a beta-triketone.
24755588	4.177045 7.411173 -3.7639084 -3.8428228 -6.634622 -10.389679 -5.898469 -0.55692244 1.7345839 8.5294285 6.178505 -11.172447 -2.3682044 13.710479 2.4730997 1.5224855 8.515028 -4.2999277 -13.520903 7.101126 -10.489954 -11.709574 -9.116569 -3.427892 -10.415331 3.9281971 1.36703 16.983555 -0.973955 -8.206096 1.1812817 0.49893808 -2.13981 8.856715 13.411654 2.2840285 -3.3685098 4.7074394 -8.100474 1.2961304 -6.010825 0.19905001 8.369502 -3.1044168 -4.0799193 -4.0012975 3.5914123 -0.27104974 -1.5099827 8.637896 7.2040844 -3.8536494 6.5748763 -0.7624921 4.9590716 5.4177575 2.4584248 5.853902 -2.1498635 -1.9049668 5.3393006 -9.705283 -1.3689952 11.501762 -4.242175 -2.205332 4.895229 7.6270466 0.25215116 -5.676235 -4.125381 6.015917 -9.737876 -0.058194116 3.7557602 -5.850073 -6.15571 10.396964 5.0002933 6.4157815 -3.8222966 -2.0853186 -1.6360886 9.654576 3.040372 -9.354184 7.375907 -2.859815 16.274979 -5.7323923 3.077251 -3.4452775 -2.0990574 1.0696117 -3.550158 8.517257 -0.1923104 3.2184694 -5.1516743 -2.0632107 1.5023571 -8.349063 -10.738333 -1.1072972 7.035017 2.9818127 -8.988587 -5.2438827 -6.271343 9.085053 -11.172513 -0.59696615 2.6092162 -0.89753747 7.5729036 -6.547004 -1.7644527 1.4772446 7.433199 9.091843 5.412636 3.7096608 -6.4011993 -1.8328104 7.510416 -13.184294 12.601897 8.710603 -7.295094 8.882989 7.482579 2.5564115 -10.800998 1.9120052 10.91829 1.786392 4.8497643 4.685899 11.29484 7.6548834 -8.799053 0.9020816 0.13912445 5.711907 3.5200393 -6.84537 -7.1241236 4.699992 -5.7290616 -0.010323044 -2.306826 -4.5142937 -11.547167 3.5433285 4.261574 -3.4061763 7.8455143 5.693608 7.8056417 -4.2691827 -7.3606806 2.7608998 -7.449006 -6.492887 -10.972659 -1.9321495 10.890185 2.5717423 -6.984833 -2.408623 -1.0521828 7.7975483 1.3835447 2.8421466 -3.573978 -5.067877 3.3525798 12.219676 -5.35395 -0.9655596 -1.9277894 6.2195125 -9.483617 0.05056333 5.902556 0.9405223 -2.465899 1.3830564 4.730592 6.3152595 8.048618 8.828013 5.504793 -7.635191 3.142402 1.9988464 7.5962515 2.047342 2.3195055 3.4993331 3.8514416 0.3854434 7.2977467 7.854643 5.920054 5.1280813 3.3725758 -2.0756826 3.3434298 5.2883334 2.144895 -1.5211298 -6.202836 -4.8629584 -0.16401476 4.7455235 0.44415656 -1.8031163 0.17201537 -1.3587348 3.0366077 -8.28911 -3.5844615 2.0000372 -3.10179 -8.026369 -4.721816 2.062457 -1.2250059 5.7761846 3.2450044 1.547943 3.3122168 -1.9864821 4.1235743 1.5976774 6.042586 0.32055938 -1.4054796 -9.210717 -7.703295 -0.7469617 -3.8663826 2.5120282 -2.6259143 0.032834724 -1.6002779 3.1288264 -2.566712 -5.8614764 5.200506 1.9963255 -3.8359637 4.9368925 -0.017419264 6.4236827 6.002656 -2.7983904 -0.17536347 5.376651 -5.8946195 0.95915496 -4.46941 3.187408 -3.7576702 -2.0406928 3.3269515 -2.1971593 5.5590835 -2.479608 -0.39831477 -3.0284574 -5.276005 5.9842925 11.445088 0.44296995 -0.38944256 -1.6119623 -0.60959935 -7.0047903 -9.653797 -2.7655787 1.0511534 3.058298 4.5422163 -7.736131 -12.189092 -1.500443 10.632238 3.8233178 2.3447573 -1.198201 15.775603 -3.2158725 -5.624364 -14.349775 1.3675389 -2.5346756 1.9316643 5.0245385	7alpha,12alpha,24-trihydroxycholest-4-en-3-one is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite.
22379	0.68778425 4.1497498 -1.4000806 -5.1461563 2.9748838 -1.9195167 -4.651634 3.548987 -3.512326 0.7711149 5.1859455 -4.364274 1.9191203 0.8386924 0.8737135 -2.9359365 2.2185493 -0.011662658 -7.9434276 3.0357766 -4.299365 -4.83099 -0.48747143 -6.1322956 0.78457534 2.1320298 1.785519 4.5186296 -2.27006 -6.1029997 -0.49623293 -2.9149046 2.257965 4.9556303 0.47873038 5.916384 0.96987367 5.329164 -0.27182972 3.2502675 -2.8762503 -1.6351871 1.7496803 -4.2234397 -4.0020895 -0.5630947 3.7692819 -2.333651 -0.6944605 4.489667 4.311268 1.494394 3.6834762 4.0312767 1.0336503 -1.1241397 1.0801188 -1.7220522 -2.864899 -1.8498491 0.8881917 -0.32865602 2.8643134 3.004982 -0.3691697 1.8417664 0.62790865 1.8145741 -0.94176286 1.5460281 1.3224118 2.4283717 -3.4125836 0.04321511 -1.6755083 -0.20610444 -1.2814062 2.1045642 4.7498226 4.369937 -1.7736118 -3.286511 -1.0585093 2.9644885 -0.13891706 -1.2786851 -0.06259334 0.11696175 6.455365 -2.1148834 -0.66599363 -0.32724738 0.5350481 3.265494 1.1418314 2.4419284 0.41800094 0.7483125 -2.4036026 2.3066924 0.8225339 -1.0030788 -4.752969 -0.97221315 0.31170422 0.52030367 -0.063070804 -2.7463362 1.0629995 3.8419728 -4.1221175 -2.075951 -3.9560757 -1.9331931 2.4602394 -2.5896726 2.2452364 2.5320413 -1.0610008 4.850869 3.5137446 -1.8747394 -2.8908415 -1.4804579 4.3623977 -5.7204747 4.8083367 3.1386607 0.59316736 3.8790863 5.7754164 -0.9983602 -5.2809753 4.701926 4.9105663 0.3631953 -1.0802001 -1.0888841 6.3634253 4.3515077 -0.6784355 -1.5363934 -0.7181041 2.3109567 6.160969 -8.354362 -2.8637543 4.9207973 -6.0187883 0.8472746 4.241435 -1.7219634 -5.4852977 1.962804 -1.495652 -1.2766436 5.0310426 2.1326625 2.3794427 -4.745237 -3.8655586 -1.1462231 -6.0348144 -3.536672 4.7768726 -3.21483 6.312138 4.709209 -4.482208 -0.44754308 -0.7711003 1.7516465 3.6197865 -0.7417634 1.2975998 -2.8172777 5.7326603 2.530611 -6.5511723 -3.9503868 5.214879 0.56851155 -2.8097587 1.3464437 4.4340215 2.6376667 -3.8622591 1.8816291 -0.8858006 2.0134773 4.573248 2.4589384 -1.3898146 -1.6586939 -3.3285234 -1.5961772 1.0864189 0.40790677 0.7415581 -1.485053 -0.7149654 -5.9121737 2.0957885 2.5895288 -1.3000301 -0.6339246 0.07698668 0.011110336 2.488883 2.034615 -2.7685313 4.4732103 2.5476048 -0.6055915 2.9507906 0.81876343 -4.8134966 -0.21567109 -0.030310147 -1.0282962 1.7655859 -0.73041546 -5.2610765 0.6385892 -5.702598 0.904472 2.5968723 -2.309902 -0.7530114 -1.3907577 0.5702948 4.6689234 -1.7341908 -3.2994142 -0.6300231 1.122299 1.6698298 0.76623505 -0.68272686 1.2940719 1.6242013 -2.4008331 -0.54458785 0.744375 0.040517755 -1.4564126 3.7753046 -0.4564422 -3.8032064 2.9649405 3.092692 3.6477115 2.2839947 -1.3727162 -3.4572427 -2.3609216 4.9728603 -1.829482 0.31844363 -5.1893535 0.9881226 -2.655343 -3.018798 1.5732709 -1.9717232 -0.055579893 0.25398278 0.78874564 2.8617299 0.34238923 0.91016775 -1.5880648 2.4751723 4.468228 5.3467727 -3.357957 -0.05679369 2.9866319 0.95251936 0.418725 -5.990951 -3.2360408 -2.390761 2.9168591 4.389872 0.37774667 2.5852025 0.081937365 3.8179793 -1.5582906 4.670991 0.43357828 4.746422 -2.6643307 1.5279844 -5.195681 1.8175567 2.265785 0.47192037 2.9691277	Butanilicaine is an amino acid amide amide in which N-butylglycine and 2-chloro-6-methylaniline have combined to form the amide bond; used as a local anaesthetic (amide caine). It has a role as a local anaesthetic. It is an amino acid amide and a member of monochlorobenzenes.
10547	2.7988565 3.2018456 1.310244 -0.8025282 5.169428 -1.9965379 -1.4944168 0.387887 -3.0048773 3.5893843 7.0235 -5.0038376 3.0023403 6.715678 1.3674691 -3.137218 -0.273581 -0.82979345 -8.729906 3.7298298 -1.7478822 -3.775575 -2.6973972 -2.5784426 -5.086976 3.0727978 -1.8484974 6.4121966 -2.810404 -6.2360325 -1.1470174 -2.1859937 -1.9812049 3.5721593 4.744824 3.2071693 -1.670903 8.048092 1.23697 1.7476945 -1.9573188 -0.89605117 -1.9550104 -1.0946716 -5.6750565 0.5529423 4.159531 -2.9899898 0.7247232 -1.3687148 5.25307 -2.0651033 3.6777155 0.72864044 4.9133525 -3.6236875 0.6931288 -1.3764746 -2.7449203 -3.5362456 0.015227973 -5.549771 2.5550373 7.381282 0.45528734 1.8990402 -0.13996258 -1.3518693 1.0711869 -1.1298964 -1.4306555 0.31026933 -3.3199399 2.8247592 1.4376379 2.733538 -4.9717975 2.3265057 0.38207066 2.8006084 -1.1826047 1.4270061 -0.40674555 2.8267894 -1.1711849 -0.6405676 2.6730685 1.1285018 6.056948 -0.790378 -3.489254 2.2448132 4.029877 -0.1481369 -2.2276845 2.2262526 4.193353 0.2940839 3.8962035 2.734817 1.4104468 2.2799835 0.428553 1.5605721 -6.2948875 0.76161253 1.9676367 -3.796334 1.9076912 7.943619 -4.518641 -1.2876048 -6.9793477 -1.2656829 2.2130632 5.024872 -0.97245556 1.426555 2.079152 1.7279375 5.0888247 -0.3678028 -4.0551596 0.89491534 2.5082016 -11.051553 7.992183 5.4463196 1.1944941 5.8657637 4.4234223 -2.7271132 -3.841273 3.9225717 2.7312896 2.4543536 2.6323268 1.6108166 6.311052 2.7464042 -2.0741594 2.8327086 -0.15115237 1.0293353 7.6102457 -4.74122 -0.021280222 6.426646 -4.178562 1.7922232 2.199729 -0.034379482 -7.916852 1.1727815 -2.8529773 2.9030256 -0.46650445 5.8439693 7.7239513 -2.261179 -3.7611427 3.7723038 -5.385275 -3.0504136 4.3237553 -1.5815238 3.3638523 6.787033 -3.1312106 2.8183863 4.737996 6.9610844 1.7043281 3.0702758 0.0736952 -0.9137534 10.940029 2.2295728 -2.6785994 -3.8224456 1.1433464 2.3624997 -2.551081 -5.4184175 4.2781954 1.5150027 -5.0371966 0.8335952 -0.48770288 1.045743 5.1179256 6.037281 0.019309223 -3.043067 1.1183993 0.38466346 -0.51454306 1.2595646 0.7218468 0.7931937 -2.7009563 -2.6493294 0.6822065 1.0637386 2.450731 1.5760796 0.23657137 -1.4964861 2.7747827 2.2719638 -2.7432995 -0.24356222 0.76811624 -1.1338401 -1.0581627 3.4018643 -1.777293 3.1837912 4.9499884 -0.486364 -1.2984127 1.222464 -1.9437835 -0.26619458 -6.7770505 -2.160569 -2.8699832 -1.2320842 1.9640979 -0.19968256 5.190368 3.6401389 -1.1764587 -4.157416 1.949525 1.6474361 4.245676 -1.0510588 -2.4713454 -0.27847427 0.06830773 1.0429025 3.488563 -1.7518846 0.99038565 -0.8911713 1.7696595 -0.98851943 -0.9339492 0.809092 0.16012618 3.7243571 2.8531964 -1.9039323 0.38406724 0.042621046 1.0488344 -2.2029254 -2.2697172 -3.4045873 2.970172 -1.1920209 -4.695119 -4.3735394 6.132549 0.26675624 2.8558545 -2.063147 4.2154307 0.36844125 -1.000873 -1.0787033 5.5179424 1.4733114 4.704558 1.596288 0.08776307 -2.2407207 2.1555977 -3.889244 0.36065382 -3.2916808 -4.3079333 2.3725483 2.9330435 1.2441875 4.22434 -1.6637629 0.791952 -0.22812921 5.3629394 3.4820666 2.6012561 -2.7131727 4.714 -3.8144026 -4.037739 5.5725527 0.9749692 2.8995833	Ecothiopate iodide is the iodide salt of ecothiopate. An irreversible acetylcholinesterase inhibitor, it is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has a role as an antiglaucoma drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a miotic. It is an iodide salt and a quaternary ammonium salt. It contains an ecothiopate.
118796898	-4.9246507 15.720904 4.736563 -4.0166755 0.5217718 -39.67871 0.80537415 2.4162972 17.716436 8.300709 3.5847714 -10.721599 -14.615521 8.767332 8.860817 -5.686284 7.0612307 -14.109944 -39.95312 21.267944 -13.868651 -26.94936 -17.921894 -13.562881 -14.35668 2.8621862 4.4447837 12.5654955 -0.086256765 -10.966132 1.4485595 -3.164884 7.638127 16.54436 25.81697 5.1800976 -7.4132023 18.865896 6.0058365 3.5228102 -19.06133 9.17149 -2.7861269 0.090480596 -5.5350366 -0.7755418 2.1716974 8.832503 -5.4949074 33.602245 16.8285 -4.9506726 17.178888 6.778352 25.689945 0.20039992 -7.0312333 13.970868 -9.401384 -2.9459257 8.354446 -11.0815735 1.341618 8.126539 -12.799815 4.234186 9.944721 7.5950994 -0.14917353 -9.463472 2.5179846 7.4128 -18.829 7.3327007 -3.1057713 -15.495619 -32.307114 20.045584 5.0144196 7.5113215 -16.786196 -18.025202 -10.022615 6.007597 11.60146 -8.74961 10.772329 5.998046 15.218755 -4.338436 -3.3573947 -2.8288698 -2.454864 10.644879 -4.6442385 -7.6540422 15.741132 1.6691556 -3.103171 -7.0639286 14.286541 -3.487165 -24.604837 -2.498539 13.941963 6.519922 -5.385856 -4.837153 3.6637707 9.842217 -15.989785 7.1746864 2.997942 -2.6985326 24.5659 -17.832 -6.5079536 11.273335 17.43362 16.250849 16.047956 4.969949 -20.0076 -11.663034 16.886393 -33.55958 31.338568 17.496103 -21.89742 13.201943 0.4034431 5.6507144 -24.8439 29.303766 36.23684 10.007345 7.3517327 -9.82928 30.36143 23.543842 -11.194832 -2.4683201 5.018322 10.892946 42.244606 -18.721344 -12.1072235 29.816778 -20.79687 4.054103 17.386816 3.2493885 -18.365345 4.7510386 1.7143841 9.726042 32.83765 15.252693 32.09621 -9.387593 -34.477802 1.1131094 -17.055313 -0.9860597 11.473909 -7.587815 51.79156 17.086407 -23.99796 -4.287488 14.597159 18.055702 17.619682 -4.765629 -1.9481113 -1.5992085 28.442553 23.456196 -10.111411 -2.9526632 -13.036387 3.1037524 -22.564493 -0.52432185 3.1751127 -3.7772286 -1.680749 -11.351842 5.1004353 -1.4894582 16.92719 8.751993 5.874111 9.2112665 -4.685787 9.508635 7.5851 1.8153801 2.4289382 2.4038105 -3.1950552 -7.6026077 10.759999 25.831007 7.687048 -1.042968 -0.676952 1.6268889 2.8524256 16.071074 0.6429084 -1.4984183 -11.694311 -4.0385 -2.68945 13.561217 -6.345004 -1.8494037 7.831896 -9.549705 -2.428223 -3.92561 -7.8719783 13.159881 -9.551849 -15.440446 -8.921515 5.2099195 6.8466234 6.5283275 -0.19152454 11.094441 3.7504861 0.50467545 -3.1754768 4.27338 13.411626 -0.76517516 -21.444788 -9.766214 -3.0902708 -4.1612215 -3.398315 -3.23754 11.900422 -0.019252975 7.193392 -10.727787 -8.762053 -2.1152468 7.186158 9.447863 -7.3381205 7.732987 5.20432 12.707465 4.3703394 -27.100283 -7.5478077 2.125142 -10.318201 -12.356723 2.5875976 -0.026146693 -1.0737286 -7.6890836 10.158558 11.261765 18.768677 -2.2075384 2.8696785 1.3842638 6.9061637 8.977854 30.474794 19.093807 -0.74844146 -9.350089 12.1833935 10.53081 -5.6117153 -7.771063 3.5144186 3.304224 17.579021 -16.446913 -6.982761 -6.1953297 21.558159 4.8725204 15.05539 -10.666973 30.852459 -6.136637 8.832532 -26.861998 -4.5349674 -8.449719 16.880648 8.159147	HepMer_dp04_0001 is an amino tetrasaccharide consisting of alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a glycoside, a C-nitro compound, an amino tetrasaccharide and a carbohydrate acid derivative.
90658248	1.3478577 16.542173 5.7573795 -0.5275518 1.1163374 -30.720198 4.3593836 2.0793874 17.597404 5.7935314 1.2136297 -8.552688 -14.6242075 13.666869 6.039042 -2.7450926 7.3405433 -9.65042 -34.0731 16.358326 -12.1089525 -22.365276 -14.979758 -5.9336686 -17.03231 5.915522 3.1544702 8.2559185 2.1184611 -8.051905 -0.13289781 -1.2255849 4.462096 13.006576 26.785313 0.03110309 -2.8045738 13.210924 1.5877247 0.82160145 -18.822475 3.5390153 -4.95445 -1.9895457 -7.485516 3.696944 1.5151802 6.850607 -4.024034 23.66059 15.32222 -4.073485 14.680883 0.75777334 23.81663 -0.74249506 -5.6102543 10.71717 -9.059705 -3.9260764 9.382955 -11.701396 2.4378638 8.832142 -7.2557044 1.0734105 5.4009943 6.367741 -1.1221586 -12.305296 1.5672232 7.5713153 -14.820703 6.315487 1.659013 -6.3613834 -23.714062 15.027615 -0.30472076 2.97146 -9.557422 -13.909647 -7.192147 1.5629529 3.3223863 -1.5686287 16.128729 5.045381 10.3366 -3.965293 -1.6228197 -3.1843863 -0.15496603 1.8939588 -4.0205655 -3.3488133 17.363476 3.2838461 3.08493 -5.169794 14.403847 1.9080583 -19.288738 -1.6392821 10.961318 1.9994191 0.3617869 2.0373156 5.495752 6.1309595 -13.418638 5.7438536 5.833212 -1.1379815 21.38684 -10.053712 -4.856021 4.1565313 15.935882 9.112508 15.959815 1.3618189 -21.992855 -4.1839566 6.1448827 -25.6667 21.849174 13.5531225 -16.556023 13.491359 0.7315524 6.1609354 -15.315226 17.940172 31.184921 6.176141 12.584131 -6.9177103 19.996384 17.90346 -7.430973 0.6822315 3.9173446 4.287495 30.235191 -8.534736 -8.851277 22.53817 -16.585026 3.5245955 16.269663 6.405781 -16.53409 1.2677457 0.51243305 9.231048 26.705706 13.898817 24.555603 -7.1433024 -21.968092 5.365512 -13.078928 -0.10659307 7.079271 -6.570163 37.66418 8.06954 -17.099203 -1.6197759 13.683611 17.938673 11.128995 -3.7438178 -2.3408024 1.5201936 15.621756 14.361815 1.9344089 0.9773987 -15.011588 3.2460535 -13.910109 -2.0731885 0.5792788 -7.2119603 8.040177 -11.409305 3.1613705 -2.9243417 8.961667 11.25623 5.207908 7.003401 -1.7383198 9.626879 3.6653416 1.3027648 -2.9673085 0.79131496 -1.4810399 -3.1109686 9.651404 17.676773 9.1338215 3.2818744 -2.934258 2.7142515 5.3402777 15.387001 3.746379 -2.2839096 -11.775279 -1.6478535 -8.479502 8.47044 -2.8692145 3.391922 10.878357 -8.002529 -4.7043095 -6.9774942 -0.3641678 12.176745 -3.497676 -17.71052 -11.289346 1.1681317 7.239868 1.6405805 1.812974 5.5863943 3.154135 4.5599794 -3.6858325 -0.07384482 17.996035 -3.3825784 -13.351945 -7.0944586 -4.78602 -2.6669292 -2.7779582 -2.8586292 15.321872 2.596601 -0.7722614 -7.6849666 -0.1240144 -4.945097 4.075138 2.9857552 -7.506548 8.808281 10.206414 14.600756 -2.297382 -20.79202 -7.9466996 6.9598136 -9.297842 -4.9076724 4.8244724 -0.6202149 5.585314 -4.3683376 8.868056 4.2261963 10.731208 -2.4106016 0.6824095 4.605246 3.656777 -3.372296 21.773296 20.213854 -0.89684653 -14.701746 8.908373 8.496451 7.420851 -9.245568 -2.5846927 -2.1504655 13.05162 -12.954306 -5.7241955 -10.116134 11.215185 3.1795533 4.779083 -7.4537687 22.18555 -3.0121582 4.895534 -17.499033 -5.6584716 -3.408565 12.411071 5.6180763	Mannose-(1D-myo-inositol 1-phosphate)2(3-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of mannose-(1D-myo-inositol 1-phosphate)2; major species at pH 7.3. It is a conjugate base of a mannose-(1D-myo-inositol 1-phosphate)2.
10248975	1.1116958 2.774127 1.3174508 -6.5276227 0.42765567 -5.828838 -4.1452804 4.1081395 -4.1302266 3.9652932 8.152488 -8.566023 3.2991762 4.253856 3.4830685 -2.8380296 2.9281356 4.0716524 -11.983905 1.2202755 -3.2629433 -5.9646974 0.69911927 -11.821266 -1.4893985 3.9492426 0.71774435 11.306226 -5.2146406 -4.604618 0.72419506 -4.364465 0.67346174 5.6600227 6.3308725 5.854497 -2.6848118 10.283653 -0.64550483 2.9184308 -1.3527025 -4.892002 -0.32536682 -5.6086345 -5.2270823 -0.123951405 2.2647371 0.39456826 1.2954141 7.9043875 7.469863 2.259871 5.7093825 6.1222615 2.176238 -4.1487217 -3.0063245 -2.42966 -0.7647612 -3.6854944 -3.0538526 -8.135821 -0.58292687 10.087641 3.9918597 -0.05972737 0.40541402 -1.7749761 2.3292773 -0.42987564 2.8948576 -1.1746097 -4.617983 3.8538382 -2.6832736 -1.1829906 -5.0086875 9.35884 6.1663423 3.919215 -4.374823 -1.9737232 0.2796486 5.387012 1.9104586 -0.8680788 1.4380763 -0.2522087 13.364265 -5.931859 0.84882736 2.3817139 4.9965005 -1.370635 0.70123 -0.5971433 2.6992838 0.970755 1.4948024 4.063506 4.8232293 -1.0836562 -7.5182495 -1.575845 -4.5825987 5.2914395 0.52993083 -2.3804538 4.6909723 5.432776 -4.7558146 2.101035 -8.34573 -1.953397 3.2872293 -2.4406803 -0.41854447 2.982837 5.352909 10.679518 10.157233 2.3006787 -3.363048 -1.3078437 7.1122656 -15.604341 7.320103 10.835986 -1.9974301 7.056362 9.822903 -4.9241076 -7.978731 2.583609 10.387061 0.69762516 2.1638057 0.9476748 12.531527 4.8392673 -7.411814 0.12679368 -1.5467169 4.9174485 11.278606 -16.110308 -4.1765842 6.6685824 -9.78804 1.2195189 3.884748 -1.6308839 -12.724196 3.351886 -4.400431 3.9486232 5.9389315 7.319591 10.928823 -4.7551856 -10.034718 2.9611049 -3.603675 -7.863994 9.055557 -0.50437987 7.41365 10.445446 -4.9397025 3.5687728 3.2200232 8.431968 2.1123893 1.6877847 -1.0629345 -1.2186518 11.297042 4.768148 -10.099696 -6.9485636 3.207064 0.8666983 -7.6563597 -1.0225126 6.8733287 1.7545369 -5.2465286 1.8720727 2.7280402 7.272329 3.556548 9.531869 -0.93344814 -0.47352207 -1.8952343 1.3166745 3.5327578 3.3539112 3.2014682 0.70733017 -3.166214 -3.8212967 3.7012937 2.7584128 -0.37967092 -6.3186126 -0.010818422 -1.0836091 2.9374526 1.100648 -4.4756126 2.8760815 4.16148 -8.020206 2.7368689 -1.2549297 -4.4758472 -0.29867625 6.2274933 -3.8668766 -1.8659192 2.8131337 -7.181457 3.2152796 -15.682818 1.7800326 -0.8916501 -1.3004868 -3.5325181 2.4921126 3.3239915 5.3980713 -2.0398545 -4.8165274 -0.67316043 1.3673217 6.8829117 -0.41686577 -3.384989 -1.7450153 -0.7648614 -3.0252724 0.9433021 -1.9062822 2.5019088 2.3314028 2.9514458 -0.9733252 -3.6723673 7.4217463 4.4620767 2.37737 0.17182872 2.0647218 -0.5702416 -3.7444823 5.5349245 -7.3018928 -4.561294 -5.9413824 1.8381594 -6.519616 -4.0867386 -1.3966295 -0.8493633 1.0966599 0.93019664 -3.4494345 6.2501917 0.17505048 -2.3353765 -4.8063536 0.65562755 8.065962 3.3845553 6.0912604 -0.698486 0.16450772 6.512101 -4.0358996 -8.802106 -2.5867293 -5.6497936 0.8546423 8.835227 0.95065093 4.062383 -1.965766 8.150657 5.971659 6.62472 2.8140001 6.6591563 -1.4474543 3.5065794 -6.3819838 4.6882353 -1.117712 3.0982914 4.8724384	Ardisiphenol B is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is a member of resorcinols and an acetate ester. It derives from a 6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol.
40490650	4.357444 6.043974 1.4726214 -6.6336994 -0.6496 -5.2748413 -4.200011 4.613782 -6.576154 4.641026 6.803313 -6.721615 2.5272715 -0.055543095 -0.48213398 -5.0217996 1.5809157 3.9042203 -9.457709 1.4975169 -4.7607765 -4.5403647 -1.2010341 -10.052492 -3.7826078 5.698111 3.6226346 8.732399 -5.0374193 -6.110881 -0.7946018 -4.7138495 -1.8358985 5.438738 8.840173 5.6471653 -1.7849894 8.459299 -1.4915498 6.1682954 -0.6559968 -6.7866073 0.23502272 -0.5291235 -7.750458 2.5376256 -1.6973606 1.6924545 -1.8439382 3.0295405 6.496496 3.8771532 4.947211 5.3760896 2.1772566 -4.6336527 0.4694382 -0.7561374 1.0415003 -3.382049 -0.0041114613 -7.983891 0.15585554 8.903122 3.8926783 0.73399055 1.2255388 -1.3340938 3.6655014 -4.8297915 3.2014165 -0.7094103 -5.396403 2.1985435 -2.9544704 1.1582673 -2.8789034 4.948313 1.7380852 2.3062062 -4.983873 -1.2650822 0.95304173 6.8897285 1.3678961 -1.5498854 -0.2875486 1.5101732 8.499968 -4.11325 2.2928605 4.4507036 4.855008 -1.3113513 -0.6195639 0.96416104 -0.06469818 -0.07755058 1.647649 4.1491833 4.551273 1.8900944 -4.938045 -2.159202 -6.2273417 5.039933 -0.9445576 1.4211764 3.1590457 6.1070924 -4.707458 2.0471528 -8.438741 -2.6768823 0.21638237 -0.5547441 -3.062313 4.2798553 5.212919 8.365242 10.724277 1.1291718 -1.5988512 0.49569878 4.014662 -12.569886 6.51302 9.340313 -1.5533682 4.9656763 9.234139 -5.11087 -3.6700819 2.407849 5.9449854 -3.8700328 2.8010464 0.95251125 11.667317 0.58042157 -3.598756 1.1007526 1.5718113 5.3478174 8.134467 -12.523161 -3.4971323 7.2709384 -5.551551 0.08870219 -0.0738484 -1.0848222 -7.6334796 2.6316311 -1.7456557 0.2533619 2.53644 7.9556103 11.248159 -0.69999164 -9.262322 4.8234897 -1.847899 -5.8831143 6.8326044 -0.45421317 3.7515535 7.8156633 -3.441644 5.3961225 0.87101305 8.366899 -1.3925465 1.8321579 -2.4797244 0.9012612 10.598412 4.0978546 -6.986365 -9.036896 2.727399 1.4728384 -5.9436307 0.6152158 5.6008134 3.3909051 -3.7160904 -0.24890505 3.7840123 7.2872972 2.9574146 11.012012 -1.130835 -1.8812267 0.595282 3.3891895 3.6170697 4.1976037 4.7291613 0.9081153 -2.5921268 0.6037136 2.0336878 1.8816296 1.4841095 -5.2352805 1.1924067 -2.0200343 2.8591642 -0.23374045 -2.486416 0.8741201 4.840154 -7.136668 2.4664028 -2.8282118 -3.4589894 -4.2521358 5.8453736 -2.828421 -2.2851462 5.754732 -4.2209687 4.1153154 -13.9291 2.2420547 -4.7667966 0.36517414 -4.6930227 5.5019894 1.0861828 1.7689202 -2.1446362 -3.7285097 2.7209349 -1.5330516 7.3170137 -2.405676 -4.0607524 -3.2258196 -1.7818899 -2.093893 1.9353406 -3.5883505 2.7105968 3.772383 -0.608664 -0.56893426 -4.0579147 6.5194297 6.3551455 0.53981143 -0.54790455 2.6794288 1.3459766 -3.8301923 7.3273654 -3.4578462 -6.311703 -4.3574142 3.6123517 -5.080846 -1.7645049 -3.4951968 3.2570078 2.8167691 4.06067 -3.9421196 6.990488 -2.420447 -3.7432425 -2.654374 1.8533345 2.5683215 0.6611693 8.764563 -0.78060395 -0.15968305 4.8242297 -3.8774054 -6.1743546 2.297022 -3.175077 -0.2648385 7.351591 3.9280822 0.9213446 -1.3425295 6.018607 5.1922927 7.3787136 2.9068158 4.479332 -1.2528944 1.323447 -4.3374233 2.4374187 1.1995364 3.883635 3.1516461	9(S)-HODE(1-) is a hydroxy fatty acid anion obtained by deprotonation of the carboxy group of 9(S)-HODE; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an octadecanoid anion and a HODE(1-). It is a conjugate base of a 9(S)-HODE. It is an enantiomer of a 9(R)-HODE(1-).
72193762	10.352053 28.290037 6.3688035 -15.9248705 8.469514 -31.218985 -8.579859 20.639908 -6.6525755 20.951982 27.64135 -25.501755 2.859397 6.767578 5.74388 -12.709986 8.767083 9.634943 -47.62315 14.668791 -23.692522 -20.504906 -17.004328 -34.170635 -21.674343 18.033583 5.9844065 32.784313 -15.420406 -20.735792 1.7698047 -7.768206 -0.72190106 22.511934 34.611153 18.246588 -1.2966616 37.66131 -3.01293 12.823075 -12.039564 -15.321438 -7.80824 -9.70806 -33.310623 1.8579817 4.153989 4.5824347 -4.811198 19.024477 31.423798 8.167658 22.42119 19.236403 23.542015 -17.115103 2.8819852 -0.24855149 -6.123304 -19.200283 3.1708257 -29.299501 11.530325 36.547 4.144554 0.0760065 5.632152 0.040352404 10.813674 -6.1362796 3.341199 2.796882 -26.402012 16.990232 -2.9849567 7.383477 -19.106657 21.126938 10.31604 9.10702 -18.085136 -9.16691 2.9559512 23.431711 5.459337 -4.314553 14.910399 8.123073 34.61659 -21.911133 -0.2405398 6.3347836 19.122917 -0.87980306 -6.780408 -3.0273468 13.473477 -2.3342893 12.193684 14.059129 18.229073 15.037766 -20.007555 -3.4965684 -14.092286 7.2512894 2.3692906 4.2244225 14.757946 34.913353 -25.248476 3.0581965 -27.077448 -7.657184 13.963913 -2.54695 -10.927386 11.688531 23.634047 28.671047 37.802555 3.554228 -28.159725 0.08715331 21.186481 -47.531216 39.95056 34.249187 -8.0509 33.225677 30.627926 -12.240518 -23.271772 23.931341 37.863373 -7.3037763 14.559738 2.9457314 45.277897 17.33874 -10.584126 -4.3132153 7.8780484 23.579918 42.50174 -46.14205 -14.101425 42.501232 -36.695087 4.0518513 18.34067 -2.0146914 -35.740883 8.86504 -15.097691 11.182559 24.02914 35.85767 46.174442 -14.001263 -28.782295 7.5868216 -27.664606 -19.574625 22.757254 -7.4182477 35.417374 27.304668 -20.32085 8.619508 9.597837 24.184422 10.366602 -3.3999248 -0.7414886 -4.5136228 44.078556 14.415554 -19.402937 -19.64332 2.273943 0.94598293 -13.333535 -1.3632619 27.427723 8.064283 -6.3800592 -5.771528 12.285432 12.067111 18.10536 30.395672 0.22814049 -6.587014 -2.9132404 14.363058 7.299921 5.710032 7.156408 1.8568201 -13.600335 -9.569296 16.886717 16.90321 8.594291 -9.043426 3.3053596 -8.088225 14.0106325 10.640751 -2.0386438 6.2403445 11.288998 -12.193875 3.289458 7.2968273 -10.636468 1.7230389 24.415836 -9.631977 -10.218949 4.3818316 -15.855282 14.350337 -45.13407 -3.8072665 -17.402836 -0.06267328 -7.767153 10.237233 3.3960855 15.339334 -12.244932 -12.766267 2.1292398 1.8506839 35.150875 -5.3012624 -13.548085 -8.760744 2.4699903 -4.5713296 3.479908 -9.459031 15.271713 6.606452 1.1152823 -11.575495 -10.751891 16.082714 25.926907 8.09701 3.4133728 5.243132 1.5024734 0.87796366 17.04355 -29.713251 -19.035494 -10.022464 1.2497859 -17.606329 -7.5425496 -9.691281 13.347385 -2.4852464 14.80318 -7.5498514 22.228472 -10.780067 -9.035217 0.2852287 11.415818 0.85340583 19.94354 26.240595 -8.414504 -15.9354725 13.577932 -6.4444966 -8.74199 -2.591286 -13.81768 0.079573214 25.216562 0.6089351 2.474565 -10.402392 19.267302 5.6898746 22.808317 -0.8917008 22.990171 -6.470554 8.994835 -24.473549 5.6835465 8.6109705 10.239885 12.857985	(3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA(4-).
5356121	-1.7784525 4.016197 -0.11114389 -3.9060957 -0.36001354 -8.207958 -7.1576076 0.34785712 -4.162387 2.3125963 10.122406 -7.316604 3.3409567 9.11614 6.2550426 -1.4493407 3.7146637 0.4925768 -10.237779 6.68291 -2.597245 -2.768357 2.1621473 -7.133749 -1.4307846 -1.5014045 0.869545 9.552121 -2.5070326 -3.3432496 0.23715891 -1.9141057 2.790988 3.7019715 1.5053227 4.7333984 3.3453438 2.3765 1.3613997 -0.3637332 -1.6989564 3.1271336 -0.40804267 -6.193856 1.485145 -4.3492613 6.5099015 -5.409862 0.8731173 3.1572762 7.4994564 -0.63009465 1.7398727 2.5525284 -1.8557165 0.5428771 -4.8282857 -2.8728209 -3.2313657 -1.3481479 -2.2411227 -0.6522366 -2.3620448 3.7713387 -0.039107762 -0.3227238 0.02986323 -0.18087462 0.6777066 1.874844 2.440461 1.1932384 -3.305028 1.4794476 -3.1475503 -2.835431 -8.056165 8.874457 6.3640714 8.504533 0.9241465 -3.9604197 -0.10863767 0.48487836 0.17522143 -2.423786 -3.288434 -4.7352934 9.25621 -2.0082955 -2.2595744 -5.4337626 1.969054 1.4461676 2.283561 0.70522106 1.7084702 -0.20264687 -5.374331 -0.3029781 0.30214489 -5.6653876 -5.0589514 -2.5352216 1.1333942 3.053724 0.331998 -7.577327 2.6671822 0.52750605 -1.9528672 -3.7430139 -6.156636 -2.6438806 5.7448587 -2.748292 2.1551626 2.766315 0.66181284 4.6295133 3.8217661 -1.5954201 -1.6672544 -1.3214208 8.018526 -8.610659 5.196039 4.9634857 -3.317607 1.1204853 3.485489 -0.3629782 -8.813907 0.96192884 6.6832256 4.5302634 -2.4337354 -4.6726537 2.6718364 6.357061 -2.7297034 0.6418899 -2.4065742 2.5410876 9.372784 -9.517202 -2.0674102 0.45219183 -4.145345 1.9483131 7.1850996 -3.8668537 -12.05922 3.4135482 -1.2686144 2.5641239 2.9920058 -0.20256391 2.6591203 -8.101312 -4.522879 0.2895922 -0.7102045 -2.2623734 8.459102 -2.372184 8.926994 6.512473 -3.6591911 -3.6672893 0.5366318 2.3882256 5.0994043 -0.047822423 2.7712984 -2.487852 4.9274797 1.2577468 -5.646496 0.05596648 6.3872323 -1.1454308 -7.2853107 -2.988883 3.5939763 -1.6542788 -8.233652 2.5018494 -2.1043952 1.2130388 4.416198 -1.5925362 1.9453824 -1.7170919 -3.7049587 -0.27519107 5.731417 -2.7556944 0.826989 -0.06835305 2.0191064 -5.8052754 2.347663 2.6536143 -0.6203481 -0.97250456 -0.2601231 -2.2814896 5.8891463 2.2923331 -1.8913455 5.909935 2.2262003 -1.0175831 4.9871984 0.40389463 -1.9172215 2.817993 0.3166521 -2.4115765 3.7565167 -4.8711567 -7.058044 -0.8275508 -6.3430467 0.86505723 5.7085185 -0.9575049 0.7454108 -2.7810993 3.8101008 10.17097 1.4046016 -3.5798662 -2.5678654 -0.5709241 -3.760628 -0.6559566 -1.2459307 -2.4039242 -0.37052563 -3.1060762 -1.9318047 -0.9019463 0.32218638 -0.7026149 1.3253844 -0.40965685 -3.5422535 2.4704623 -0.019147262 6.080276 4.3698764 -0.86553395 -3.8105266 -1.2963262 2.7166698 -3.9065664 1.0056026 -5.4344187 -1.5798364 -5.4232655 -6.2471266 1.9887569 -6.0921893 0.5645821 -0.8203154 1.73815 0.13349637 3.4303386 1.855211 -4.3951197 1.9799867 8.1749 6.1596212 -3.1687608 3.5788214 6.4696593 2.434442 -0.88193107 -9.288663 -3.9670749 -6.3770766 6.690024 4.4218755 -2.3852441 5.9486294 -0.4190123 4.236006 0.42138773 1.0008936 1.8001167 5.0630326 -2.2285104 2.2109752 -3.5165637 0.69367695 -0.61418056 1.9686297 5.7605667	Flavokawain B is a member of the class of chalcones that consists of trans-chalcone substituted by hydroxy group at positions 2' and methoxy groups at positions 4' and 6'. Isolated from Piper methysticum and Piper rusbyi, it exhibits antileishmanial, anti-inflammatory and antineoplastic activities. It has a role as a metabolite, an antileishmanial agent, an anti-inflammatory agent, an apoptosis inducer and an antineoplastic agent. It is a member of chalcones, a dimethoxybenzene and a member of phenols. It derives from a trans-chalcone.
33565	1.2536734 8.327513 -1.956942 -2.881025 -3.251605 -1.6957495 -5.6468606 0.33639693 -7.3267717 2.7004058 11.994767 -1.7337699 -0.004652256 3.9289474 -1.4594913 2.1344318 7.46264 0.79697967 -11.028061 6.217002 -10.245855 -1.8497473 -4.239716 -4.9285517 -6.953635 0.3635539 -0.07981521 10.778918 1.3504875 -2.6600218 -3.6094074 -2.6850538 5.5705657 8.896573 5.7442427 7.1604743 7.138422 0.60171807 1.0971384 2.7061539 -6.06756 -9.606944 1.834055 -2.6301947 -2.8706973 1.7602147 7.1833296 -10.114746 -4.6739006 -2.8533866 6.703261 2.312969 7.2620964 -1.874173 4.6786823 9.94597 -5.021873 0.7445991 -6.4613266 -2.3590708 5.509082 -1.2331977 4.391074 8.66126 -2.1365807 5.0632105 2.8202 2.9107592 2.230899 -0.40128976 0.38817003 8.109292 -3.8629584 -2.0923963 -2.9670784 2.3990326 2.7024188 4.4535794 7.445856 6.149459 -4.1950555 -4.2910166 3.7877922 2.903958 2.1339903 -8.311963 1.1134858 3.0775487 9.539061 0.0845509 -1.6052141 -3.413774 -0.16591132 3.9171312 -8.438257 7.368728 -4.767963 1.0622432 -3.3491023 2.2887523 9.851972 -1.0914198 -4.0747023 -3.6103282 -0.8003279 -1.3420565 -2.4591017 4.30479 0.3311848 8.075087 -4.6349573 -7.9270687 -4.0361557 -2.9239862 -0.038886964 -0.8189739 -3.3386445 2.534896 0.7147039 1.3990141 1.6050576 -5.946941 -5.83819 -0.49649096 1.7047502 -6.345786 9.747359 4.4982567 -0.37028944 3.9384222 3.2725458 -4.663793 -13.4699 11.635031 5.1037464 0.90440077 2.8853817 -3.3727958 6.110573 -2.2638545 3.068312 -0.05266553 5.077096 5.261151 4.7049627 -7.0209327 -5.477286 11.423818 -4.4907875 -2.0920854 1.0335 -2.9577625 -2.9296443 0.8549753 1.1182338 0.34288836 5.717798 0.01853092 -2.1455245 -0.86257744 -1.1670496 0.08693743 -10.588945 -1.9821339 -3.644311 -6.3394156 14.4186945 6.2743 -5.006309 -3.9289646 -4.533784 1.9082866 4.8734474 -5.068783 4.0504465 -5.648471 5.367286 -2.5266142 -3.052517 -0.26516926 3.6394699 0.28678536 -1.5884371 -0.6555015 3.4428914 0.3661562 -5.1260357 3.5248566 1.4266436 -2.0238688 9.63285 3.5359664 4.4531293 -3.740798 -2.574221 2.7942245 3.9639814 -6.5834994 0.1244515 1.6578453 2.288656 -3.9282699 5.3348665 1.5871278 3.817514 3.083788 0.40890154 -2.1879964 2.6177137 0.6406965 -0.448003 3.5087714 5.154502 0.97029537 5.792478 -1.048728 0.053769752 -1.2414688 -2.003457 5.525151 7.708852 -6.388483 -2.7763271 -3.286508 -3.424146 -2.7989695 -1.302232 -9.789384 2.0950608 1.2360675 2.2714071 2.3953278 3.9372675 2.7069283 3.0305016 0.41850203 -0.47751278 -0.7039248 -3.057294 2.635882 0.17792743 -5.6748896 -2.364437 0.8392511 -3.4607701 -0.29844648 0.29076356 2.175129 -9.591035 -0.18542664 5.265471 7.04405 10.586986 2.1668868 -5.062282 -2.9749637 5.476225 -1.0762395 3.0001616 -1.454131 -0.64974236 2.7781782 -1.6530735 -1.8243461 -2.8792095 -4.5486813 3.157214 0.54814816 6.8437304 2.492411 -1.2715013 -2.3846865 1.5752317 2.5756888 10.60028 -7.4552584 -0.24803051 3.001227 -6.913079 -1.6236744 -11.689391 -2.6400857 -9.969129 4.6947303 3.490067 0.57477725 -2.5996616 -1.8154252 -0.7329323 0.51683974 3.169042 -0.21117933 2.3338408 -8.280464 3.7344165 0.5746787 -0.54810613 10.182163 2.4157627 -2.8855844	Triforine is a member of the class of N-alkylpiperazines in which the two amino groups of piperazine are replaced by 1-formamido-2,2,2-trichloroethyl groups. A fungicide active against a range of diseases including powdery mildew, scab and rust. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, an allergen and an antifungal agrochemical. It is a N-alkylpiperazine, a member of formamides, an organochlorine compound and an amide fungicide.
6398619	-0.4386583 1.3745338 -0.8600135 -1.1769046 -0.64152753 -2.8815382 -0.08864546 1.1799351 -1.3217397 0.5657536 1.4442192 -3.6971571 0.36164105 -0.7169946 -1.1099029 -0.9025085 -0.96182287 -0.15647006 -3.6061783 2.009877 -2.5332096 -1.9840192 -1.4067484 -2.1904972 -0.92134804 1.5347434 -0.28100735 0.13860391 -1.2518042 -2.067632 -0.08585206 -0.7573655 1.386537 1.8809857 1.2656037 1.1375546 -0.9234502 1.4673624 0.8375836 3.0506706 -1.4054782 -0.4028561 -1.154986 0.016321443 -2.5418334 1.1677752 -0.14528534 0.3578384 -2.0433276 0.89012533 1.5131699 0.69208086 -0.6092625 1.0898428 1.251479 0.5935994 0.3983203 0.21306616 -0.4288517 -1.2270943 -0.7182375 -2.1158044 2.359981 2.6140795 -2.1350117 1.6137314 1.063409 1.5257292 -0.7527943 1.042754 1.0015942 2.1787152 -2.386231 -0.74208045 -1.5130894 -0.36243188 -0.6448827 -0.11749382 0.0008279681 2.47876 -1.9897544 -1.2083707 -0.47275108 1.8631597 1.0293635 -1.8130695 -0.09031576 2.0445383 1.1536896 0.67682076 -0.6132804 -0.30393893 -0.6065115 1.4960849 -0.8177159 1.1866136 0.2844696 -0.9268162 -1.5843774 0.34795398 1.9649917 0.628007 -1.1835436 -1.097071 -0.38800704 -1.6518575 -0.10098306 1.0330894 -0.70783603 0.47633916 -0.15029399 -1.2179897 -1.6844803 0.0884042 0.24668586 -0.43943986 1.4579966 0.69748914 1.2906125 1.6502743 0.1699351 -0.16298276 -2.6904087 -0.5786127 0.047626056 -0.579999 2.50643 2.4571 -0.34128103 -0.84410465 2.6015224 0.52304506 -1.2075046 0.9630177 2.2168524 -0.43188602 -0.54311144 0.121582404 4.0924077 -0.89102983 -0.5136611 0.20803839 1.1915339 1.870046 3.4282453 -2.990726 -1.4176725 2.1421332 -1.2003412 0.8442286 0.6858361 -0.30580923 -2.265083 0.32508582 0.14102934 1.4709318 3.0265305 1.7097598 0.97474533 -0.23606718 -1.3598363 0.1823054 -0.56972504 -1.4247377 0.26030892 -2.6653774 3.8279815 1.1852851 -0.1836263 -0.13301766 -1.1518515 0.7254646 1.1336607 -0.45263076 -0.025873154 -0.49739563 4.704217 1.5005685 -2.2881217 -3.4292612 1.7706031 -1.4682627 -2.3549232 -0.5841268 2.749783 1.2965469 -1.3993119 -0.7567052 2.0079956 0.85096675 3.0756822 2.5862792 1.1497858 -1.9602563 -1.2856054 1.2393876 0.76754296 0.50051105 0.7151837 -1.5331327 -2.3549879 -0.56369555 0.9501026 0.5368364 0.09508003 -0.6579778 1.4298055 0.10199467 1.6540651 1.120857 0.8818197 0.9055493 0.086579666 0.6031825 1.7310866 0.8042914 -2.0215118 0.27408683 2.402848 0.010285646 -0.5681819 0.6775998 -1.3504798 1.3779435 -4.0784583 0.016704947 -2.2589161 0.0891182 -2.288384 1.8036927 -0.22794652 2.4225612 -2.0040565 -1.1188468 1.0365994 0.46244493 1.1362185 -0.13385966 -0.14711553 -0.5974549 0.6735836 -0.197607 -0.05440943 0.21236257 0.13555613 -1.822357 -0.81746334 -0.59174275 -1.5656042 0.6690675 2.2338982 1.4397129 -0.59736705 1.8747702 -0.9837618 0.62419945 1.9166188 -2.8151445 0.97927564 0.5230701 -0.23469073 -2.0099292 0.034889743 -0.51549435 1.0771698 -0.076291054 2.7238624 0.69753 2.119437 -1.1793168 -1.2634065 0.80752933 1.1276485 1.4258521 2.3455572 -0.15947935 -0.13038583 -0.19873457 -1.1804988 -1.1863627 -1.5220833 -1.1739401 -0.57846457 0.1432871 2.6836355 -1.2188123 0.2355113 0.82639307 1.2550447 -0.41864806 3.9022486 -1.4875445 1.1905781 -1.8274786 -0.93879694 -1.8998858 -0.28407252 0.67396253 2.4654443 0.8429701	D-selenocysteine is a D-alpha-amino acid and a selenocysteine. It is a conjugate base of a D-selenocysteinium. It is a conjugate acid of a D-selenocysteinate(1-). It is an enantiomer of a L-selenocysteine.
86290012	-1.3673483 2.0783544 -0.70824814 -1.3387519 1.5270357 -5.465085 -3.367111 1.6345628 -1.8375207 1.4163935 4.0728245 -4.181034 -0.055308342 4.8458486 3.5589774 -2.7708948 0.24049056 -0.5232666 -6.3396335 3.4260192 -4.5076666 -1.8082967 -0.12343585 -4.0657687 -0.14254573 -0.964785 -0.70037884 3.7795577 -4.0075393 -1.4468807 -1.4585032 -0.5441549 0.18960965 3.0262244 -0.15048836 3.2194595 -0.0075012892 3.065937 -0.35002655 -0.98086935 -1.3592168 0.8850026 1.7370921 -1.0569755 -1.98565 -1.8915483 4.484445 -2.712508 -0.23230177 4.418944 3.1272795 1.423074 3.381823 2.8990679 -1.3642443 0.9650981 -3.4792893 -1.6408236 -2.7923439 -1.0612973 -0.20300469 -1.0795705 -1.2475728 1.6348152 -1.3413928 1.1240407 -0.3068323 -0.9200536 0.6181097 1.7295259 1.0712928 -0.55465186 -0.3983758 0.7010631 -1.672029 -2.052736 -3.7579906 5.4117694 3.7080855 4.507922 2.230425 -1.9164457 0.4394617 0.63720006 -0.70166826 -0.6703064 -0.84025896 -0.17638476 5.211952 -1.1883838 -0.58217 -2.4000618 -1.5855565 0.70995486 1.4880334 0.55491024 3.065598 -0.9238083 -2.4579759 1.3975383 -2.8640819 -1.1702895 -4.260402 0.2403607 1.3033699 1.4336454 -0.26272464 -3.6191761 1.0665703 1.4668072 -4.7648764 -1.6304479 -1.6355735 -2.064986 2.5699105 -0.90959984 2.3558905 1.633173 -0.21865797 4.8262143 2.8703382 -0.03229625 -3.851792 -2.9313705 5.17436 -4.069113 4.2070622 1.7793306 0.37799644 1.1145197 3.5608263 -0.8809686 -3.0763125 2.355082 3.2043068 2.1054077 1.416235 -2.7152977 1.6546977 2.7947633 -3.59553 0.2891301 -0.9478989 0.51599616 7.2761264 -3.381805 -1.7205387 1.4486843 -2.284004 1.4508157 5.3183637 -3.5727828 -3.5610788 -0.8877754 -0.9790615 1.103462 2.5378394 0.19335222 2.2063699 -2.7809792 -1.3989646 0.35735536 -3.4247289 0.093592815 3.3382964 -1.506018 5.490419 1.4927114 -2.8002384 -1.6429328 2.4314263 1.370384 3.6705816 -0.31697047 0.6989317 -0.8278676 4.226403 2.2302365 -2.9720168 -0.9161695 2.2632127 3.3065777 -3.4948273 -0.31746566 2.920477 0.9398292 -2.683332 1.7314149 -0.15410611 0.8958282 3.895303 0.86786926 1.1114666 0.6796112 -1.6372498 -2.6054778 2.6453962 0.6724005 -0.790475 -0.82663894 -0.95554423 -6.405807 2.6142123 2.444307 0.18141265 1.5957849 -0.77425385 0.059260927 2.6928573 3.6597185 -2.666853 2.489372 0.35898 0.38866785 2.9868076 1.04071 -1.7665808 0.06591943 -1.3598098 -2.0181253 -0.7941729 -3.8125932 -4.7437043 0.01027295 -3.557529 -1.514424 2.952886 0.7156062 1.2363237 -0.9746503 1.0601649 5.866115 1.5761433 -1.2415936 -1.1601439 0.20989202 1.2076516 0.19004539 -1.6149315 -0.53103375 0.24774796 -2.1033988 -0.25560823 0.323282 -0.9267458 -0.9569453 3.949791 -1.7247944 -2.7477016 0.48223883 -0.08726532 3.6606786 2.227899 -0.74982697 -3.1656728 -0.7067888 1.6655629 -2.9308548 0.31315926 -3.2735403 0.31896716 -1.5642334 -1.9660054 1.2942518 -2.8873925 -1.8349049 -0.83579683 1.0894064 0.45750323 3.5712867 1.197121 -2.606194 0.061662138 5.6594543 6.625547 -1.9283011 1.498525 1.3518956 2.8714664 -1.6356449 -4.590826 -4.3304358 -3.1947 5.0822625 5.1658435 -2.861409 4.1781015 -1.092472 4.872338 0.76075584 3.3863025 -0.68494433 5.262451 -1.600017 0.7839561 -2.651055 -0.045801297 -0.26097155 1.9242038 2.5539484	3-ethylphenyl sulfate is an aryl sulfate that is ethylbenzene substituted by a sulfooxy group at position 3. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of benzenes.
24743	-0.46600544 5.835296 -0.08874006 -6.0440226 0.9093959 -7.0888352 -6.404872 2.833242 -5.4735565 1.5644995 6.795178 -2.9058323 3.3905962 1.6345841 2.8246765 -3.397944 2.1175663 0.1425523 -7.2494354 4.558575 -4.5716457 -0.8405533 0.26307917 -5.9976873 -0.44698745 -2.7326024 0.41745567 5.466459 -3.2006238 -6.7008047 -1.4054694 -1.9687439 0.6194998 3.7219915 -0.59282684 5.349642 2.627529 4.2123976 1.7562106 1.9281224 -4.151605 4.348667 1.4245633 -4.4858685 -2.526447 -3.9087012 6.2838006 -3.1034067 -1.8477942 3.9603283 9.146349 1.459927 2.5181825 3.2370243 -0.012436047 -1.9921736 -0.35832027 -2.9858828 -5.4437695 0.48481488 0.80083144 0.12975973 -0.24539536 2.5431247 -1.3100097 4.92476 0.4137028 -1.4248586 -0.21025412 3.0493307 0.34402364 3.9127917 -4.986125 2.787079 -4.0368423 0.6574104 -5.7812796 4.1966457 3.318417 7.3012586 -0.9181393 -3.5284677 -0.61107486 2.5711339 -0.89575994 -2.6523547 0.43848994 -0.8246513 8.3549385 -1.2513666 -2.2327003 -4.7339783 -1.5087874 5.236557 2.367732 1.3145632 2.079369 -1.1186146 -5.4602685 0.8264255 -2.058158 -2.522845 -4.0914707 -2.6068983 -0.3396469 -0.31589216 -0.10142565 -7.860147 0.38564727 4.673491 -3.8381238 -5.862701 -5.746175 -0.5270339 3.157766 -2.7029548 3.3316016 3.4672217 0.14178137 4.437921 1.5574698 -3.144549 -2.8173106 -2.282305 9.754483 -7.8582716 6.3736544 6.55902 1.4479774 1.8481535 6.902346 0.1179087 -7.709424 5.081452 5.2469077 3.5154438 -4.702518 -4.6059155 2.5697882 4.553844 -1.4862185 -1.5419099 -1.085954 2.3821092 10.809208 -8.677289 -2.2777884 2.1071432 -5.6265144 2.0337665 8.739683 -4.5318527 -9.152014 2.502899 -0.83791614 -0.41888767 2.3319948 -0.14141878 3.6490028 -7.5698447 -5.2791157 -1.7475748 -6.160201 -3.0130062 4.79039 -3.688539 11.564959 5.9714365 -5.799394 -3.0045588 0.06572983 -0.5069418 4.9539433 0.4821049 4.194947 -5.014017 6.6237817 2.611502 -8.403109 -2.2499113 8.566029 0.45088077 -4.717233 2.4364624 3.37399 1.9451964 -7.6938777 3.442789 -3.4822974 1.4359794 6.950469 -2.0627987 0.42204505 -3.7025177 -3.880617 -3.1943915 4.5681 1.5819203 0.15227766 -0.7302699 -1.2447935 -9.491517 1.6369387 3.6409717 -1.1979918 0.49354172 1.7730916 0.37072176 4.948264 4.5194535 -1.6443529 5.809654 1.7130008 1.1736789 5.7244105 2.5989254 -5.985134 2.15854 1.5039349 -0.58668715 3.3181953 -5.0529013 -8.309077 -2.371238 -8.263837 2.6542585 6.4872503 -1.0623432 -0.430557 -1.5004673 1.4442942 8.576076 0.12532529 -4.4521375 -2.6279347 2.3372962 -0.51581717 -0.12105961 0.55857795 -1.1015934 2.3011632 -1.907268 -1.3659794 -1.3028408 -1.4923629 -3.0703554 4.276915 -1.5758812 -5.052324 3.7390614 2.2257056 6.7248826 5.2412763 -3.057281 -5.3411274 0.110969156 4.0327435 -2.6141074 1.5323365 -5.2170577 -0.8771005 -2.1552258 -5.274941 1.4451598 -5.3590655 -1.1819466 -3.0908186 2.8005576 2.0471613 2.768538 1.8186817 -2.5220394 3.7327816 7.851341 9.358293 -5.623339 1.6790265 4.223312 2.119605 0.1647894 -8.547648 -7.262037 -5.0190115 6.870337 5.102011 -0.2554471 5.9151053 -3.0155995 4.456929 -1.3804011 5.082298 1.1735814 7.0642138 -2.6035872 2.5095174 -4.599041 0.49970028 0.8149023 0.23391037 4.8737807	Desmedipham is a carbamate ester that is phenylcarbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(ethoxycarbonyl)amino]phenyl group. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It derives from a phenylcarbamic acid.
119058172	3.4977667 8.211045 3.4310985 -8.3236685 3.1150665 -9.116255 -0.23243023 8.636065 -5.882063 8.487092 10.232188 -7.948006 3.1192281 -3.801307 -0.49787766 -7.8532233 2.9306705 3.112311 -16.285618 4.661137 -11.8970995 -11.394828 -4.981006 -18.034683 -7.284231 9.755447 7.1052494 12.322411 -9.198027 -8.488455 -1.6582981 -5.298179 0.85683423 13.735254 8.1735525 10.1698675 -0.8983375 16.921751 -3.1293216 11.891355 -6.186337 -6.8026876 -1.064493 -4.453464 -15.218025 -0.14322564 2.5020947 1.3222895 -3.3585896 7.9650474 12.341592 4.8716564 8.305171 8.146893 10.525525 -4.8469296 5.3417974 0.36041933 -0.13221264 -7.3511815 1.8948259 -12.553966 6.987365 15.934779 3.1948628 -0.77589726 2.999776 -0.43440726 3.5737777 1.1139627 -0.58417267 4.3865223 -11.254311 8.056503 -0.8827177 0.65387535 -6.389256 3.0499356 2.8994262 2.4878113 -8.817699 -5.5246477 -1.7122104 8.144097 4.3703365 -3.042614 4.376363 5.1078844 14.06652 -5.286989 -0.47000453 5.5545855 6.468224 4.7472687 -0.7674563 -0.09582597 7.2985735 -0.3854695 6.1370044 8.36631 7.5042324 8.4494705 -4.5542617 -1.7910036 -8.460633 2.0863035 -1.7501457 2.0634317 5.518032 16.11918 -11.248662 -0.5213881 -11.87222 -0.8686298 2.0372877 -1.0005996 -1.9272618 3.076139 4.167854 11.77003 11.810041 1.6361825 -10.860754 -1.6280895 4.3905005 -16.294765 12.768194 12.008618 0.34851754 13.303586 14.808833 -5.701831 -8.695115 9.615546 11.053174 -2.7705886 3.574318 3.410222 20.302622 4.4099245 -6.268386 -1.7095594 2.0428815 11.086515 17.081377 -21.680576 -6.390401 14.727966 -13.261241 3.4296594 6.482795 -0.67472863 -10.039629 5.8614883 -7.3897586 3.5186682 9.51206 14.251601 18.797594 -6.3268266 -13.457546 2.4397182 -10.215715 -10.369554 8.804014 -1.670525 11.239881 11.370814 -11.936833 3.7967675 3.8491538 13.459534 1.3769946 0.123826884 -1.1140757 -3.9098623 21.812122 10.637209 -13.755511 -13.431267 5.6114874 -2.1815946 -7.253137 3.6490068 10.107158 5.711899 -3.386917 -0.2992661 5.371355 8.117945 5.6481514 14.61915 0.36974233 -3.7216644 -1.6786852 4.673462 4.2085204 5.8555794 3.173892 0.08853768 -10.222559 -5.821342 6.721253 7.98299 -1.9136407 -4.687303 2.229913 1.9643332 4.571095 4.751262 -0.43182474 1.3828129 4.850007 -8.30597 3.6896386 3.432054 -11.941105 1.422485 11.899853 -0.3395408 -2.66423 7.8352523 -6.6180778 7.3370137 -19.136934 -0.74165756 -5.114902 5.3608274 -5.9849267 5.6184344 0.2599544 5.977598 -9.7638855 -6.822253 1.255286 1.7005576 13.367412 -1.1380732 -2.1626496 -0.1466381 3.7466073 2.8035426 3.5934546 -4.4502296 6.495532 0.7175981 3.1829505 -4.9604573 -5.2600956 5.92785 11.933125 2.5394318 -0.16332693 1.5978894 -3.1047893 -1.264945 9.364134 -10.053245 -4.7277217 -3.887884 2.1494448 -8.91056 -4.5782776 -6.490393 6.832327 -0.58198035 7.009657 -3.6428652 12.107647 -7.8190627 -3.8890822 -1.6717736 7.6701574 3.9407787 6.8548245 7.7648687 -7.6066566 -7.0206976 4.158897 -3.8381295 -5.6823235 -0.86781514 -6.313943 -0.6669065 12.489605 1.9887381 1.112876 -0.12166619 9.460974 2.762701 14.373316 0.017736237 10.007869 -0.75523716 2.3440003 -13.955483 5.054758 5.0348682 8.259933 6.946508	S-tetradecanoyl-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of tetradecanoic acid. It has a role as a mouse metabolite. It derives from a tetradecanoic acid. It is a conjugate acid of a S-tetradecanoyl-4'-phosphopantetheine(2-).
52929547	6.106906 12.052414 4.178017 -13.153937 3.5535097 -11.643999 -5.428962 12.271061 -9.071965 7.850481 13.194273 -14.789167 3.5353317 -5.403471 -3.262829 -8.05946 -0.3285491 12.611087 -19.974373 0.33108017 -10.338468 -6.660808 -0.51311904 -23.865105 -7.020643 13.668891 0.2663022 17.72557 -12.117852 -10.858755 1.5985448 -8.903911 -2.504777 11.17358 15.786677 11.338086 -8.562485 27.224733 -3.7034295 12.290854 -5.4922905 -15.646001 -2.8977058 -7.3341684 -21.136919 0.17378853 -3.726758 6.5757823 -2.4060025 11.67991 16.141811 7.5672607 11.936328 11.39926 10.99653 -14.942794 2.081771 -3.0733864 -1.1120312 -7.4025755 -3.2192333 -21.47136 2.8267303 26.525223 10.87632 2.240155 -0.78428376 -3.3357272 10.383742 -3.5812862 -0.3339129 -1.8062145 -11.683326 12.686035 -3.8940554 1.8532529 -4.998976 13.293675 3.5144987 4.0910087 -12.455325 -3.5143845 0.43731827 13.248196 3.2208085 -0.2321358 8.6823635 7.231285 24.732677 -13.668574 4.79704 11.614648 12.865359 -2.9072387 -0.32308263 -2.3895426 6.989383 -1.927875 12.781341 13.551896 12.264414 9.834007 -11.234596 -2.055538 -18.92849 8.740408 4.327701 0.9537544 7.93604 19.264357 -9.444129 9.0971155 -16.780539 -2.9863663 3.0046964 0.13070285 -5.201355 6.8615327 12.682844 17.487946 23.936323 6.6050863 -14.640301 -1.1613625 9.338827 -30.561636 16.403809 23.193283 2.4534965 15.404791 22.76956 -12.807431 -9.257583 10.338222 17.147705 -5.181711 10.554369 6.3280454 27.210571 2.0294232 -12.703771 2.0062475 -0.27837938 9.466468 23.186382 -31.353462 -9.601192 23.527277 -18.15379 3.4289837 7.7733293 0.6046712 -15.910938 4.8263817 -10.484508 8.733993 13.273389 22.697502 31.375511 -3.4004126 -21.576206 4.9544797 -13.401846 -14.399162 15.128562 0.7875658 14.295848 18.631336 -11.664217 14.15391 10.405906 18.075064 -1.8889766 2.0329072 -5.5849 -1.9429855 28.815113 9.800317 -21.942764 -23.336811 2.051432 2.7394156 -9.738907 2.6932619 14.98163 9.365528 -2.95773 0.98493606 10.269581 16.08582 4.5319595 26.96447 -3.2508566 -2.305348 -0.9619039 3.4520013 4.801398 13.302825 7.8854465 3.4013853 -15.636586 -2.2923954 8.835406 7.8541603 4.980124 -13.139068 1.9206886 0.90192074 1.5379853 4.0406528 -8.871178 -1.4715929 10.148609 -18.344849 0.55844975 -1.8874815 -12.696496 -3.0110064 20.953047 -6.4157147 -8.581503 11.989074 -11.439417 10.958557 -35.78374 3.789468 -11.144635 1.4773102 -13.072253 13.139341 2.4833908 5.7764635 -11.2669325 -10.00666 1.4720788 1.4453456 24.724503 -1.0966483 -10.074332 0.07549934 -1.9607651 -4.8151364 6.534464 -5.72859 7.212484 6.179304 3.4282928 -5.0271106 -6.3883605 15.682735 12.34176 -2.4017231 -2.8530502 2.2698884 3.826934 -5.128271 11.998917 -16.84951 -13.31997 -7.5343647 3.636718 -11.702156 -0.8434228 -8.888166 12.861643 -1.4365851 1.9331975 -12.868769 14.487328 -8.023986 -10.420522 -6.318234 4.562687 2.62354 3.426518 25.26742 -8.950496 -11.959713 14.557675 -7.783744 -8.502927 -2.4509544 -8.25386 -4.6962805 16.962059 7.5335464 4.744593 -5.26824 12.655473 10.320248 16.572872 3.300272 12.474523 -1.4361861 8.519937 -13.402194 9.350074 0.1211624 8.610134 11.44864	1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and icosanoyl (arachidoyl) respectively. It derives from an oleic acid and an icosanoic acid. It is a conjugate acid of a 1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate(2-).
91825700	-8.596937 23.729168 11.986661 -9.483598 -7.079601 -53.85267 4.5005307 -1.1872008 24.487135 13.183521 5.54456 -13.952643 -22.278955 8.656768 9.1546 -2.3561227 16.472712 -20.120657 -61.742176 33.32543 -18.263756 -49.088345 -32.024353 -17.489985 -19.305906 8.973287 14.059011 20.886272 1.5997164 -21.213774 8.774526 -15.514107 4.1448045 27.317148 41.54487 7.992997 -16.191944 30.575193 1.8818779 4.7670026 -30.173513 13.533666 2.8648162 0.04689029 -11.964624 0.3516346 -2.6919081 22.146362 -11.877473 52.80723 24.729681 -5.9746814 26.2279 9.464705 34.646694 3.9982963 -5.05429 34.433304 -8.854215 -9.804558 17.443316 -22.372988 8.467241 24.253523 -19.386549 -1.9503891 20.204895 9.365893 0.26377773 -17.139874 1.8786718 14.868918 -32.22358 7.2002673 -1.5498406 -15.098275 -40.828465 28.73735 1.7464087 10.006177 -30.083746 -23.548084 -14.334113 10.700493 19.81362 -12.765229 22.824537 10.319449 28.950972 -4.422165 -0.59753 -1.773724 -1.3499904 15.746085 -5.486113 1.0463368 22.45441 5.0670238 -8.175581 -10.54681 28.888058 -3.1452444 -39.317192 -9.289391 21.242529 5.690127 -12.666165 7.234861 2.1904836 21.143621 -21.02903 8.952023 4.687645 -3.926946 40.787247 -25.329758 -14.210349 18.250055 26.491133 22.168179 19.193718 10.224988 -32.69901 -10.007284 23.358927 -46.072063 41.075512 31.09945 -30.28518 23.213099 1.8275504 18.581581 -43.660435 45.287987 58.61387 5.8270607 8.578105 -7.8806424 56.116505 33.551678 -20.085188 -2.5377667 8.131059 17.805105 58.129314 -33.429737 -21.04886 45.03983 -28.789394 4.867005 15.016845 15.014336 -31.461977 11.758578 7.8900294 13.775156 53.53673 31.349112 53.092316 -13.62899 -50.59699 -3.1104846 -27.80168 -3.858667 10.986875 -10.5993 74.055916 18.72557 -34.809803 2.3551865 18.413326 28.465948 25.894072 -8.503147 -12.065881 1.3551021 48.802044 43.915356 -14.429776 -9.849825 -24.129175 -0.25082955 -30.619362 10.456203 6.796231 -3.214824 4.562617 -14.339982 14.346613 1.7691333 23.934282 18.481886 10.592046 11.065325 3.0719647 20.530552 15.774686 6.5221004 8.633184 3.9631026 -0.7979125 -0.024556527 17.19644 36.065628 15.070529 -4.513486 2.234026 -1.4090176 2.3625631 21.156153 12.370002 -5.7641816 -17.523674 -7.518998 -5.879912 20.53359 -13.394415 -3.305964 19.075209 -11.092464 -1.9024457 4.7969933 -7.912964 31.082466 -22.618809 -21.3425 -23.85774 18.972355 2.5643811 18.917747 1.8643622 8.155088 1.2851503 0.3321944 -0.2829288 -0.29677445 24.170063 0.88035333 -40.89302 -23.023804 -3.1443734 -0.78985333 -3.4780197 -7.7609005 24.860136 0.5752822 -0.061872438 -15.48375 -12.5024 -2.131381 18.083628 10.066851 -15.729622 15.79695 13.3091345 15.337012 5.9342628 -34.54898 -14.026005 8.929301 -17.477581 -22.469837 7.5375085 -2.2465007 6.617683 -10.489112 20.357628 14.725615 31.277227 -14.424489 4.5626616 5.246461 -2.1010673 4.914454 42.99116 38.54892 -9.008176 -19.093922 14.882212 16.267298 -4.058046 -0.22812694 7.796572 2.8535573 28.745092 -22.928131 -17.454762 -4.319172 32.825607 6.6384187 23.513565 -25.501867 52.695374 -9.351057 6.080161 -49.85113 -8.179895 -11.208641 27.587046 16.502428	Alpha-Neup5Gc-(2->8)-alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino hexasaccharide comprising two alpha-N-glycoloylneuraminyl residues, a beta-D-galactose residue, an N-acetyl-beta-D-glucosamine residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3), (1->4), (1->3) and (1->4). It is an amino hexasaccharide and a glucosamine oligosaccharide.
15944650	2.9712908 5.6632566 -2.6273844 -1.7680284 -5.415999 -7.010823 -4.366851 0.4418436 -1.4380457 6.8277693 6.530006 -6.7532635 1.9810903 5.371922 0.8649709 -3.0730808 8.7331915 0.06804895 -9.46748 4.571608 -3.0834382 -8.033557 -5.2072196 -5.333132 -5.871116 2.1133327 3.1034267 13.638263 -2.2195134 -7.594675 -2.5345097 -0.9531256 0.7502896 6.5836306 8.692737 3.9453764 -0.43637615 4.211982 -0.66665953 4.840595 -3.1113517 1.6110052 6.481652 -2.6104617 -4.461907 0.08505037 0.9541616 -1.1104097 -2.7933445 2.224218 6.846859 -0.56394005 3.0786633 3.2871146 2.5542316 4.94318 -1.0254056 1.5132737 -0.12486872 -1.6360055 4.4430156 -4.7133446 -2.3365142 6.9303913 -4.379276 1.2326721 3.75995 4.64324 3.868992 -2.86272 2.4634378 4.2332125 -7.545419 -2.1809614 1.342245 -5.427497 -5.6824737 6.7933965 4.1839423 5.461747 -4.0398164 -5.0977607 -1.0232401 7.4433565 2.9769387 -4.638675 -1.2088064 -1.437686 8.260277 -4.994582 1.7951974 0.97463006 0.5461626 3.9499843 -3.3169174 2.9031737 0.38235658 -1.6198204 -4.719528 -2.2272503 2.3057365 -7.1940355 -7.674684 -2.6742017 1.838757 2.0473244 -5.558954 -4.436872 -1.7624812 7.7452726 -4.0559793 1.0624249 -3.5819368 -2.784294 3.4058585 -3.322251 0.6616052 2.419347 3.9952521 8.177991 3.4459221 0.8398604 -1.0145183 -3.2459238 5.13469 -8.990104 9.869208 5.8976216 -2.7908778 7.5624185 4.61032 0.79720646 -9.720764 3.3177109 9.224803 2.2611914 2.9040136 3.0038881 12.404793 7.7853484 -3.699702 -0.50283986 -0.7885116 7.6667547 4.8733597 -9.962134 -6.2649097 5.036961 -2.7088103 -0.1997511 -2.7210133 -1.7323947 -8.97374 1.493301 2.9117684 -1.5537125 6.96235 4.219151 8.345405 -4.6615667 -9.30096 4.336278 -4.241384 -5.1022344 -3.3712652 -3.7237115 8.744231 5.5354548 -6.587887 -1.000907 -0.83716863 5.6698895 2.1506672 2.2771642 -2.7617726 -1.9723713 4.4532266 7.8747573 -2.134235 -0.6515385 1.75177 0.5103439 -9.52565 0.0062993467 4.1774592 0.1810778 -6.575286 2.3600988 1.5754474 1.707371 6.664319 7.3720436 6.6082664 -3.8603575 0.09448278 3.721356 9.044889 0.08835535 2.3907945 1.4677181 -1.5506235 -1.1701865 3.2234597 6.897424 0.38684034 1.040734 5.009501 -1.8513287 3.6565742 3.1363962 0.983654 1.8330123 1.4269081 -4.903153 6.8259797 -0.65274024 -1.898449 -5.764511 2.1649427 1.3793123 2.9346797 1.2087185 -6.5670824 3.3202946 -6.0575147 -1.6446741 -1.9165865 2.9511414 -1.7749865 2.8558552 1.0040624 1.7883222 -0.1258243 -3.7833698 0.44060874 1.4624287 3.8187532 -2.8499203 -4.352104 -7.360167 -3.1469865 -0.961889 -4.835599 0.2431238 -2.8649566 -2.919514 0.084169045 3.3482342 -3.4776747 -1.0757769 6.284564 2.8296635 -3.3179224 2.3508904 -1.3221862 2.1148632 7.3963976 -3.2560148 0.4504897 -2.225233 -3.44083 -5.537308 -4.5599775 -0.43017682 -5.499052 -0.9265834 3.9008698 -0.77312464 4.854917 -3.3296642 -2.943054 0.20927505 1.0506495 7.8457522 2.9479177 1.2422196 -2.402262 -0.6710313 -2.5918298 -5.065575 -10.123355 1.8414687 0.37265405 -0.76149124 1.5618045 -4.272322 -4.623473 0.6851543 7.3737674 3.8653514 5.321594 -1.6954116 7.4368186 0.84339315 -2.0911505 -7.5617437 3.0550394 -1.4024179 4.629345 5.7994137	3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid is a seco-androstane that is hexahydro-1H-indene-1,5(4H)-dione which is substituted at the 7a position by a methyl group and at the 4 position by a 1-carboxy-1-hydroxy-4-methyl-5-oxohepta-1,3-dien-7-yl group (the S,S,S-diastereoisomer). It is an enol, a 6-oxo monocarboxylic acid, a hydroxy monocarboxylic acid, a 2-hydroxy carboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a seco-androstane. It is a conjugate acid of a 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate.
5196187	-9.682356 7.4649653 -21.180632 -6.7621107 4.51119 -36.38639 -27.917574 11.206115 -15.899811 22.249039 33.507618 -37.68144 -0.061914176 24.773928 26.642931 -10.21428 7.2740655 -4.1804247 -50.7401 16.0128 -28.989618 -10.295417 7.056853 -19.363194 6.8904343 -10.491338 -0.9417003 23.021547 -27.36334 -21.432001 -16.985796 -2.9180517 5.0682077 19.9728 -11.390779 20.12833 -5.291886 13.294246 3.2328067 -0.015057601 -10.047491 5.45562 -1.3080302 -3.0911534 -8.034673 -6.1838923 39.877846 -25.792084 -19.827328 21.707253 23.188618 10.806793 19.866846 19.258705 -0.9767622 7.486449 -32.656666 -5.77034 -21.296263 -6.8499823 16.146711 -2.3298352 -4.5151615 -8.358565 -16.591894 9.120616 10.142652 12.816627 -4.577117 12.356545 15.996487 -9.598384 -8.924452 4.334573 -15.969878 -16.26844 -25.331257 21.248108 42.951485 41.73626 11.135643 -26.979275 -12.814276 11.342164 -8.297876 -3.8388119 -10.127199 7.3201895 28.61099 -2.236144 -0.5564663 -19.375418 -23.302876 7.839934 4.7964373 11.104868 28.409262 -16.574192 -22.631834 13.618603 -23.646515 -5.691753 -30.234478 1.0621678 19.642029 -5.7213287 -1.8704436 -23.491928 11.963751 6.5010915 -45.853367 2.9001064 -9.974572 -12.794633 23.851679 -2.1216483 16.302069 1.4619805 -6.916825 36.27405 17.948202 -15.543847 -21.174961 -26.26213 35.171986 -8.862035 21.149559 19.032293 4.7396326 16.993435 16.548878 -4.8549023 -16.099768 9.941851 9.558936 -2.2863712 1.466898 -35.974857 4.8884726 20.76614 -21.734962 -9.44168 0.65374666 3.7286396 47.80533 -8.492216 -18.574596 13.986307 -21.462444 -5.615263 38.842346 -29.377842 -20.893215 -8.974778 -4.4631076 0.31771314 14.4596195 -2.8298774 -0.807667 -10.525703 -0.67362976 -3.2875922 -24.149666 5.327859 29.869326 -17.38406 32.38054 9.303568 -18.5593 -22.281185 12.4472685 1.7143601 26.596445 -4.468186 11.3810425 0.090976186 32.36275 10.566492 -21.448345 -4.1307163 23.40747 15.634285 -17.597092 -9.594195 11.023601 11.767289 -23.495584 16.272873 -0.04018739 -0.06084633 37.4616 4.557938 11.150485 3.099831 -29.774199 -15.518472 17.995546 1.8365206 -7.301633 -17.008667 -6.171472 -58.808853 18.284252 18.762135 8.978012 13.59984 2.4168837 -4.2731404 34.536087 21.408424 -24.185812 34.90826 3.5111492 15.365459 20.311586 7.138668 -2.91561 10.405328 -12.268303 -13.693281 -3.6913958 -37.61984 -26.396717 -8.954083 -18.438166 -4.8332047 35.46202 -9.350668 16.211113 -12.079683 10.019648 44.78576 1.8374059 -1.08821 -12.579199 7.6028624 -8.658192 -0.16569158 1.811457 -8.326501 10.636285 -29.673462 -10.530855 4.156521 -9.190491 -3.2607198 33.82487 -8.797319 -8.973845 14.969824 -1.6460713 27.566372 22.974154 -1.7543694 -33.526264 1.1545738 8.44894 -14.565594 10.10875 -21.505001 9.006905 -20.879368 -6.6801057 18.176859 -26.97043 -6.4287887 -11.268096 19.41948 -0.18602666 24.98343 7.880479 -10.617828 3.7616243 52.08973 42.357655 -22.614983 17.676764 20.632242 17.906218 -3.6169038 -35.561527 -35.50155 -20.045956 28.438227 39.127953 -25.63592 33.547012 -6.3913145 22.928274 1.7141236 20.080544 -7.7937994 30.544645 -9.55369 6.36759 -12.669393 1.8298844 13.254953 20.600252 13.594487	Sirius red F3B(6-) is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Sirius red F3B (acid form). It is a conjugate base of a Sirius red F3B (acid form).
4075	-1.2070818 2.3920588 -1.9263706 -1.5418284 0.972664 -4.8384266 -2.8316176 2.2723024 -0.31387323 1.0772892 1.9640598 -4.1347475 0.3972779 2.9704456 2.5897737 -0.39253932 2.0158687 -0.09340821 -5.903973 2.609513 -1.9780464 -3.1726844 0.11713355 -3.7452815 1.1826512 -0.5943957 -0.448113 2.7816777 -1.6389863 -2.7478924 -0.46277684 -0.8177042 2.1844583 3.3167856 0.5984571 3.099391 0.55172855 1.7858541 0.8182135 0.20681334 -1.9507982 1.9343598 0.78858036 -2.4623587 -1.4590094 -0.26285437 3.1664963 -1.0311828 -0.5211233 3.0996547 3.294813 0.069502965 1.0906314 1.879441 -0.972686 0.1245155 -2.7077541 -2.5393062 -1.2854317 -1.40657 -0.26610082 -1.3288922 0.08792876 0.6771294 -2.10394 0.70660317 0.86733425 1.6439557 -1.3712019 2.6480281 2.1480184 0.74062526 -1.7165176 -0.32251382 -1.583697 -1.5574237 -3.2034311 3.1345916 4.1634293 4.0424547 0.77918094 -2.9345093 -0.09177069 0.69738156 0.12815568 -1.1434224 -1.0319833 0.08600083 3.4605465 -1.1238424 -0.8885383 -2.859366 -0.21097714 1.2769535 0.5820984 0.40687272 1.4611728 -1.2354268 -4.037809 -0.34948695 -0.44726586 -2.282614 -3.3388143 -0.82467175 2.358449 0.09501681 -0.25166965 -1.862799 1.1422948 -0.40380996 -2.1126277 -1.4248171 -1.6606559 -0.7828949 3.852163 -1.3189194 2.2105012 0.42924613 0.9675287 3.628182 1.4618003 -1.1595749 -3.3999386 -1.2266884 3.1422606 -1.8048438 3.33897 2.966604 -1.3003129 0.7880579 2.2375207 1.3593404 -4.0529027 0.835099 4.0843472 1.9439586 -1.2391001 -1.72139 3.0110593 3.2131574 -0.57534075 -1.0112929 -0.78405666 1.4076539 5.4231133 -3.8954873 -1.5515549 1.62575 -3.361967 1.222588 4.269178 -2.2511706 -5.7407517 0.7020644 -1.1058927 1.4013226 3.8700783 0.29124147 0.44547272 -3.6453452 -1.0373981 -1.2762339 -1.3047467 -0.97603405 3.3485966 -2.8929763 6.3737364 2.2505333 -1.9153402 -2.100321 0.042272173 -0.48697716 4.107644 -0.8083427 1.8474462 -0.41315666 3.1564221 0.91991746 -1.3781152 0.5877558 3.0836246 -1.8959765 -3.8981943 -1.8479286 2.5560343 0.074251756 -3.2368233 0.4009819 0.36316118 0.7763215 4.015973 -0.5229913 0.5683499 0.012753546 -4.1544766 -0.2664556 1.8394716 -0.794327 -0.49507856 -1.7847816 -1.0496495 -4.1485205 0.69879526 1.9463235 -0.59560746 0.02110859 1.3869964 -1.8877918 3.9647498 1.9263713 -1.1014853 4.092305 0.42754608 0.7331423 3.3029003 0.35474187 -1.6475416 1.614891 0.66350436 -2.4691255 0.6361186 -3.6056123 -4.281511 0.24980886 -4.1758237 -0.51732594 1.6667991 -0.61914635 0.39769956 -2.180045 1.6999362 5.465434 -0.4421061 -0.9034987 -1.5792682 0.93113595 -0.27068877 -0.053029582 0.5975294 -1.1728888 0.49463314 -2.04163 -1.6602185 1.3998784 -0.4208396 -2.8569863 1.8171282 -0.1353397 -1.2426559 1.223099 2.2077837 2.7582314 0.99529946 0.6376264 -1.7838345 0.44946682 1.6120899 -3.3566682 1.0408787 -3.1717718 -0.32943916 -2.171469 -2.7534845 1.7473084 -2.8896909 -1.0694139 0.74715424 1.1509703 0.445011 2.0377314 1.1702347 0.525597 0.9588164 4.7055564 4.2360716 -2.0864425 1.9140954 1.8059137 0.1055249 -0.228667 -2.884512 -2.8870199 -0.38810953 2.4476194 2.005061 -3.0442014 2.0811632 -0.13564959 1.6333265 -0.5101556 2.0796516 -0.7328147 2.8027577 -1.3009615 0.37132815 -2.9356918 1.76681 -0.71486485 1.0368034 2.0216675	Mesalamine is a monohydroxybenzoic acid that is salicylic acid substituted by an amino group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug. It is an aromatic amine, an amino acid, a member of phenols, a monocarboxylic acid and a monohydroxybenzoic acid. It derives from a salicylic acid. It is a conjugate acid of a mesalaminate(1-).
126559589	2.2185206 7.690431 -1.9498296 -2.4304948 0.6056076 -6.1009264 -9.7600975 4.7171297 2.2951994 7.220447 6.0177836 -10.11567 -2.7928462 11.764064 3.2982519 -2.184627 5.6150565 -0.3991027 -12.5907755 4.481359 -6.108207 -4.4090195 -9.740611 -2.9938262 -5.543908 0.93946594 -2.4394934 8.046194 -0.105278544 -6.7464027 2.932145 1.915349 1.0851965 5.6607084 8.964036 -0.26763043 0.4049218 4.7584214 1.7481651 -4.6758337 -3.3687303 1.6284171 3.6240187 -2.1521695 -4.0681386 -0.43447 2.6307702 -1.116103 1.568201 3.3686986 5.809359 -4.3730764 4.710363 1.9246213 1.2189679 1.760353 -1.150486 -1.5850667 -5.2731333 -3.8627572 3.5661047 -3.6734676 1.1502306 6.0560126 -4.7388787 -2.8524241 -0.48269862 4.3881073 -1.406247 1.7003052 -2.2407596 0.9632818 -7.500209 -1.9719114 -0.17424807 0.065127134 -0.56991434 7.889408 4.4216304 4.758179 -2.1344898 -3.6583853 2.3320682 6.579526 0.15075956 -2.6650612 4.6667085 -0.23724674 7.493371 -7.5428777 -0.40809256 -3.2188778 0.5059849 -1.5280552 -2.183283 2.6494663 -2.3761234 0.32550168 -3.5706074 -1.178361 -0.33215797 -4.7644863 -6.6403265 1.1315491 5.493594 0.8654989 2.5889308 -2.1250243 -2.6181862 7.266877 -4.3846183 0.07746319 -1.7832396 -4.4883184 10.948459 -5.3785033 2.0838118 1.4411172 7.895397 6.703781 5.4562235 -1.4841614 -9.741737 0.652688 7.691279 -6.6610875 14.429361 3.0997484 -1.544862 6.9953756 3.0828538 2.5365095 -9.708464 6.2173247 12.018707 3.0289967 2.7761633 1.4905431 7.8695745 8.426572 -0.8444117 -2.408255 2.5740843 5.5629506 6.5586996 -2.8198686 -6.731694 9.778445 -9.006472 1.1297095 5.073168 -1.5151545 -11.377496 -0.3656884 -2.410146 -0.4847467 7.871483 5.749375 6.1884623 -5.5748224 -2.401148 -2.6972473 -10.500306 -3.879202 -1.1847258 -6.3468566 14.117883 4.3721185 -3.6140802 -1.8683939 0.2353039 -2.2594054 6.724019 -3.4255257 2.9828455 -2.0868144 -0.8414236 0.4326899 1.8879404 3.2814329 0.13978325 0.35054708 0.22190338 -2.9794593 8.241954 -3.3247283 -3.9217603 1.373811 -0.10335218 -1.5731626 10.799366 -0.97824305 -1.8883945 -2.4257507 -1.8647202 0.7145591 -1.6893789 -4.470599 1.2087976 1.2366697 6.0316873 -2.8844388 2.9097717 5.6191444 1.7914699 4.425387 4.0434895 -5.6780024 6.220627 4.418115 1.0599327 5.4807143 1.2085218 5.6380997 2.462362 4.8872876 2.8142095 2.2745428 -3.1959138 -2.5250115 3.3211591 -15.346915 -4.7029166 -1.6039654 -5.4900517 -5.354703 -0.019903988 -6.2268567 2.9462032 -1.840139 -1.8984268 3.910353 0.8915012 -3.2043126 -0.15665448 2.9821508 5.5169964 0.026041873 0.6413099 -3.8361607 -0.5828569 -6.4602256 -6.046072 0.9973395 -2.4394925 -2.0319757 0.9892621 1.0801791 -4.099269 -3.9042335 5.3270593 3.889772 4.3728657 0.3150518 0.8504886 5.057356 2.6397913 -9.083694 -0.5670631 -4.9417562 -5.5059752 -1.3787838 -5.812225 4.4877405 -4.478856 -2.5417573 -0.5820054 0.42049402 1.1517684 2.5244296 0.9596711 2.7771416 0.6782687 2.373033 11.001143 -3.527137 3.3922787 -1.8233812 -3.6425858 -1.128876 -2.240221 -3.9351199 0.12819031 1.5779352 1.490132 -4.945809 -3.3027928 -1.3878039 1.5091472 -2.3129067 1.1998514 -1.5602033 9.139622 -2.6282375 -1.1672812 -7.897816 1.1762699 0.7656865 -2.5600922 1.6280743	6-de(cyclopropylamino)-6-(2,2-dimethylazetidin-1-yl)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 2,2-dimethylazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
91849849	-5.133362 7.534025 3.8364208 -1.0784256 0.66643536 -24.481882 3.4105034 -1.2905905 14.636562 5.8588123 -0.26936635 -5.638447 -11.311356 6.396083 5.956739 -2.218147 6.8716507 -11.836784 -29.142382 13.354591 -7.4131002 -21.268974 -14.007052 -6.198353 -10.559843 2.8328547 3.9914443 7.761521 2.2984498 -9.268559 3.2882917 -2.698746 3.798932 11.38882 20.38274 1.5627041 -6.2066326 12.728291 3.4751456 0.93226635 -12.816804 6.3261623 -1.8321171 1.0998803 -4.4659076 -0.9361621 -0.8721296 8.141764 -1.2617815 26.405794 9.536414 -3.7607028 12.989429 2.1028795 20.379892 0.39574522 -4.6479897 13.24732 -4.005087 -2.4560182 6.646803 -8.699333 2.6651554 6.643341 -8.949763 1.3872167 6.840312 5.173245 -0.6062203 -9.256445 1.5836358 5.5590634 -15.918647 5.0309973 -0.4641075 -8.136417 -22.515125 12.951859 -0.13802803 3.5494509 -14.570392 -9.502837 -7.3670883 4.5345397 7.5768485 -4.285001 10.684147 2.5611854 10.554415 -3.893043 -2.968852 0.44283992 0.13168015 6.6250987 -3.326817 -4.2689204 11.849802 3.1143684 0.57134557 -5.100363 12.517616 -1.7895625 -17.22983 -1.0462453 11.489663 4.316517 -3.0736234 0.62558097 1.7572235 7.7756777 -10.490589 6.9279675 3.0092118 -1.936221 17.762896 -12.256903 -4.0079455 7.937044 12.569398 9.76214 10.611275 3.7994857 -12.642931 -5.252686 9.095725 -24.01379 21.812351 10.655694 -15.801583 11.282049 0.34856135 6.8441453 -17.683502 21.69162 26.1752 4.653022 5.367838 -4.3910317 21.622158 17.648317 -8.711044 -0.8452543 3.3423471 5.9571548 26.91783 -10.653865 -9.483578 20.702354 -16.081308 1.6380756 9.819437 4.8900266 -12.812774 6.424426 0.6512736 5.3769293 22.72818 11.764593 25.155619 -6.6268773 -23.945461 1.5523949 -11.51309 -1.3353034 7.2693305 -3.5855553 33.58266 11.181848 -15.066868 0.080266014 10.721078 14.841996 10.194668 -1.2078006 -3.898058 -0.071256414 17.666183 17.514732 -4.703267 -3.1556835 -12.701946 2.211509 -12.868365 0.8636312 1.2956055 -4.334737 1.8803232 -9.038652 4.105013 -0.8714063 9.46164 6.630891 4.259363 7.328735 2.0135047 8.090927 2.7342873 1.8105036 3.2753491 2.7564526 -0.50321704 -2.668211 6.5540447 16.956707 5.295389 -1.0582861 -1.4932034 0.7996197 -0.37785175 8.835125 2.810757 -3.4888735 -8.438732 -4.276492 -6.051102 11.355976 -3.146423 0.00023750961 5.8595862 -6.451584 -1.9094206 0.7162114 -2.4867435 11.827965 -5.5581107 -11.029668 -12.030315 4.579763 4.4703097 6.6166463 -0.4091518 2.820309 1.958529 1.1205618 -2.8477259 2.191882 12.063017 -1.1803275 -17.23334 -8.223214 -3.4916666 -0.7571883 -1.317591 -3.8183088 10.302756 2.4838924 2.7574935 -8.792822 -3.6438098 -3.3998547 5.0016627 4.6668224 -7.2747416 8.322391 6.822509 10.501413 0.96533936 -17.437338 -7.24196 4.8721952 -8.380014 -7.2362556 1.8241696 -2.061927 2.221921 -3.9420717 8.587731 7.482526 13.269932 -3.0736752 1.0320522 -0.17266937 2.6896963 1.9641335 17.748173 16.417902 -2.9174473 -7.9299765 9.493308 8.814862 -1.4288242 -2.6324663 4.213813 1.327251 11.738479 -11.168976 -6.871773 -4.6222777 14.990465 4.2665334 7.8000145 -9.090472 22.028753 -3.0892506 4.4806175 -20.0736 -3.712202 -4.4908504 10.216394 5.300523	Alpha-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
52952427	5.2876697 21.606676 2.0899308 -8.045832 -2.6573064 -35.383522 -8.284517 4.08502 10.02549 13.308664 11.250535 -18.010834 -16.7044 22.625761 8.020995 -7.411742 18.501871 -8.851126 -55.75523 22.160786 -19.825022 -31.454803 -25.34388 -15.695262 -25.903313 9.11546 2.3016982 30.805973 -0.44040066 -19.247473 9.435473 -7.639099 0.98451245 23.156775 47.59534 -2.3204405 -7.682076 26.915522 -1.5779141 2.6746535 -26.298252 6.561902 4.3538623 -4.1518707 -12.860709 -9.1457 1.8470945 5.5016494 -1.1811098 41.476135 25.306683 -3.7237823 18.40899 2.1107676 28.567387 2.5158825 -8.415216 15.231668 -10.546939 1.3529372 7.9294868 -23.2852 -3.5309749 28.800678 -6.623974 5.26112 8.021023 13.498359 8.067133 -18.548332 -3.7983434 6.8149157 -26.935652 11.511133 2.3015118 -14.801716 -36.851974 37.74577 3.8347757 17.64732 -30.965294 -11.925293 -5.584295 18.182268 12.124365 -12.591527 13.463501 -4.7259593 34.276993 -17.9201 -2.646065 0.24114992 -0.13323045 7.6402164 -9.505126 -3.196515 11.687813 2.3947532 3.5158753 -5.0343575 19.14023 -12.4907 -31.159266 -0.27628154 15.561354 18.289953 -4.4985557 -10.525455 -2.0690033 17.484573 -16.283518 12.066988 0.06561586 -4.8673897 32.600216 -20.587675 -4.9047623 13.255945 29.409096 23.620813 21.046896 10.53163 -23.241684 -12.3014 21.252832 -56.840904 46.596054 20.353643 -20.74127 22.642368 12.372033 2.254101 -39.525627 39.786804 51.237114 10.551177 13.160273 -4.2365108 31.752663 33.404247 -15.532465 -0.392483 1.7558378 14.129599 42.83259 -23.789698 -20.84502 39.626358 -29.23559 4.3072624 14.264365 5.5463276 -28.844 11.842465 -5.4573874 5.1186094 35.798016 21.623245 44.142857 -19.466795 -42.88601 7.0377946 -21.834816 -10.978386 9.940532 -6.9968376 62.19466 31.27493 -27.442038 -2.0881262 13.047667 31.07983 11.797701 4.5685334 -12.771404 -1.7441527 22.004328 27.071014 -18.749548 -11.61773 -13.383878 5.5410457 -30.932793 1.6371183 8.190168 -6.136138 -1.9125644 -10.280407 7.096809 5.87262 16.49286 23.184942 8.759184 8.175134 1.875524 7.18914 10.1067705 2.6672595 9.237716 10.692929 1.2744973 -7.0596523 14.445848 38.1594 12.568179 -2.5933385 -0.08705865 0.81641334 2.42388 19.944773 1.2217219 -11.707136 -9.115345 -18.006777 -5.596545 15.816373 -2.0115132 -8.614227 7.933842 -10.189709 -1.4365255 -5.926925 -9.990656 13.476567 -24.265272 -15.963843 -23.027853 2.495476 3.521275 13.490928 2.2006292 7.9881063 7.3104897 -0.77342874 -4.629751 5.521637 25.621185 -2.4874845 -27.55278 -17.788969 -12.815682 -10.752894 -8.788245 -2.6101449 13.336836 5.2850904 10.26654 -12.582691 -13.960706 -7.5947833 18.179077 11.045928 -9.775452 13.765797 9.419668 18.519072 10.310036 -33.960705 -15.9298935 1.3476716 -21.023674 -7.9815683 -5.8884993 -4.7374225 -0.32578146 -6.247943 7.703184 -0.12075582 29.872116 4.4402776 0.27190343 -11.798446 5.51187 9.398624 33.322918 18.56248 -5.365299 -12.573789 10.897367 1.984695 -18.812069 -13.365439 -4.450586 11.237628 21.024616 -15.712957 -12.096514 -19.566187 30.336899 12.1804495 13.502326 -5.524601 38.890778 -4.228349 6.27395 -39.37717 1.9280533 -13.25984 7.0835123 16.909752	Pescaprein XXVI is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from an isobutyric acid, a decanoic acid, a trans-cinnamic acid and a jalapinolic acid.
23690444	0.26137808 0.21139604 1.083399 -0.9636998 -1.2948343 -2.7242825 0.4464184 0.76441705 -0.73942834 1.3574806 1.221802 -0.88212 0.16425326 -0.8298333 -0.7437866 -1.6041815 -0.34936714 -0.020513795 -1.3866655 1.4028944 -2.543208 -1.4473903 -1.9054081 -1.9654255 -0.5610514 1.3533831 0.66960233 0.9708333 -0.08907163 -1.8268492 -1.6578932 -1.9457024 0.44609767 1.7044377 1.3283572 0.564772 -0.045531824 2.05708 -0.16607003 3.227477 -1.3005323 -1.1248293 -0.4030805 0.5116788 -1.1487067 1.1251734 0.03852679 0.31391492 -1.3888712 0.07161979 1.8460844 0.25734204 0.8248901 1.8869869 1.3384995 0.38036203 0.6170082 -0.3259957 -0.71131265 -0.09084355 0.85199434 -0.29074937 0.6813343 0.26448086 -0.9796554 0.703171 0.53968936 -0.20711958 0.5803545 -0.6711192 1.0328528 1.1511972 -2.629518 -1.1200869 -1.5450848 -0.7515494 -1.0551775 -0.92850524 -0.3438121 0.30113125 -0.3696381 -1.982092 -1.5497504 0.6802384 0.572305 -0.7280463 -0.4947567 2.2808735 -0.9585125 1.2545494 -0.580602 0.9518527 -1.1797308 0.92483133 -1.1372803 0.8407177 0.6329911 -0.5918335 0.023907244 -0.27187422 1.4575607 0.096095726 -0.78863895 -0.7380711 -1.6480231 -0.90633315 0.024297884 0.13469726 0.32135785 1.3476088 -0.06269169 -0.08571891 -1.2446911 -0.044075176 0.43738967 -0.14829904 1.3324637 -0.6341839 0.28866675 0.6871486 2.1302373 -1.1952643 -0.9984588 -0.48092008 -0.79937506 -1.2388867 1.4179095 1.2563372 0.51678306 0.32283175 1.1558244 -0.63874334 -1.498706 0.5249366 1.1984936 0.2169188 0.6526045 -0.7362409 3.3204594 -0.14331207 -1.0454714 -0.18113136 0.94689274 1.8543812 2.4432216 -1.5744528 -0.58097047 1.5353403 -0.07436276 0.5677691 -0.16005534 0.4330558 -2.1468494 -0.4931159 0.1688923 -0.14877042 2.437615 0.26386175 1.1312013 0.30515277 -1.9159235 0.24496129 -0.71569574 -1.1676413 0.4393932 -2.3929353 1.5835145 0.9481753 -1.1302627 0.69545656 0.2893206 0.2558164 0.43480697 -0.036153078 0.35425225 -0.32364413 2.2863288 1.7460556 0.16951898 -1.7121527 1.7328026 -0.65658617 -0.4698463 0.82227516 0.8722245 -0.5145274 -1.2245227 0.61365056 0.7766643 0.75202143 2.6443648 2.3749413 -0.22021817 0.05342804 -2.4591343 1.0329418 1.7483923 0.9230485 0.3743556 -0.51661026 -2.0445669 -0.3711194 1.6921719 2.6960495 -0.9495001 -0.98527694 0.90214336 0.6944291 0.5121744 1.3632535 -0.50850385 0.047712605 -0.42790872 -0.04757695 2.2685828 -0.31098032 -1.9001747 -0.91397166 0.8304419 0.5317883 0.5365164 0.3554734 -1.0948026 1.5799148 -2.6378825 -1.2363976 -0.5756067 0.6108579 -1.1224542 0.17622407 -0.29580072 0.2565086 -1.7659216 0.04832536 1.1286166 -0.18100476 1.5134856 -0.6102645 -0.65328014 0.3210135 2.0816193 -0.5566242 -1.3469261 -0.6442575 1.256022 -0.9084645 -0.05733763 0.7005947 -1.4887255 0.10624629 2.0544546 1.3943576 0.0049293637 1.6585671 -0.4522947 0.262519 0.83476686 -2.086775 0.6991725 -0.28647915 0.41974807 -1.3917116 0.90477467 -0.64096546 -0.024079919 0.57954884 1.0077931 0.62757564 1.7712533 -0.78316545 -0.5814415 0.9087986 3.2341735 2.126672 1.171108 0.21969801 1.2470136 -0.22563335 -1.9562876 -0.43425345 -0.3647905 -0.39775014 -1.6254653 -1.6036792 2.0405068 -0.9301874 0.25002584 -0.27399912 0.56034195 -0.3871179 4.3628826 -0.76413506 1.6474392 -1.436619 -1.1623172 -2.1752834 -1.3790175 0.36258996 3.524509 0.76068795	Sodium thioglycolate is an organic sodium salt having thioglycolate(1-) as the counterion. It has a role as a reducing agent. It contains a thioglycolate(1-).
12005	-2.7092597 -1.0500563 -1.5969553 -1.4491509 0.31280193 -3.0340304 -1.159104 2.8573692 -1.3874485 0.83047175 0.4767878 -3.0577338 0.3553925 4.8132453 2.985034 0.858322 2.0343478 -0.1859765 -6.4204483 1.1823089 -3.7013493 -0.8105379 0.6013776 -3.7581825 1.0042962 -0.44683993 -2.123126 4.114873 0.19244757 0.054791547 -0.49412426 -0.6340598 2.715477 1.1914942 0.40690196 0.9088149 -0.18774454 0.79544514 0.4035569 -1.7863483 -0.71788186 -1.4969653 -1.9735167 -3.515622 0.08402982 -1.034654 4.0467134 -1.188289 0.53330415 3.3967118 2.6650276 -0.8323777 2.194222 3.6060412 -1.1243745 -0.16130033 -3.2887104 -2.1285546 -1.6037036 -0.6527413 -1.8930691 1.0317488 -0.20909879 -1.5939814 0.15282194 0.31217587 0.38482898 -1.7252779 -1.2631145 3.4298277 1.5169439 0.40072948 -0.1593425 1.0445023 -1.5292563 -1.745447 -0.9742984 1.7382269 5.9530907 1.3008776 1.116714 -1.8649296 -0.88328147 -0.9276148 -0.06628282 -2.0006366 0.8430109 -0.63000584 3.8913774 -0.87815464 0.6754863 -3.545595 -0.40820494 -1.3846148 0.48510984 1.7456436 -0.44569597 -0.8021539 -1.2693115 0.5479761 0.26450774 -1.6053337 -3.553154 -2.134647 1.8333173 0.8840084 -0.07861092 -0.85236794 1.2715195 0.43150398 -2.8546414 -1.6652651 -1.5374112 -0.31810904 3.5220993 -1.5616088 1.3120387 -0.44474578 2.8000028 2.6826363 1.26349 -1.0481852 -3.838317 -1.1959242 3.2332358 -3.1167998 1.7082254 2.3259058 -1.6811028 2.1527915 1.6058805 -2.0300798 -4.9553084 -0.34737054 4.058744 3.46927 -0.055684384 -3.3448071 2.2559283 2.6591747 -2.6787653 -0.5626558 -0.15819739 2.5423174 4.5586214 -2.2464294 -0.80264527 1.768111 -4.078825 0.43263978 2.900892 -2.8125303 -7.6997786 0.37629014 -0.5554108 0.26090568 3.0109546 -0.5224502 -1.8779769 -1.4380014 0.7791911 -0.9510876 -1.7580557 -0.99992085 2.315688 -1.4707515 3.263647 1.3748372 -0.16157022 -1.594911 0.44400212 0.54858553 4.2773337 -3.2567713 3.4706712 -2.199527 1.1144655 -0.7236024 -2.4715502 1.7167245 2.9606025 -0.32319066 -1.6880875 -1.8432146 2.7767956 -1.1875396 -3.0890417 1.1110036 -0.72535753 0.67897433 3.3430002 -1.3881927 0.07091994 0.17944981 -4.890683 -0.05131053 1.5215182 -1.7091767 -0.76422673 -0.726482 1.3828033 -4.8548956 3.7339716 0.51797473 0.31342912 -0.8376766 -1.9205637 -1.3689896 1.5589938 1.3049517 -3.6870973 4.6951685 0.22728217 1.251968 3.5716321 -0.38435784 -0.76973194 1.3984694 0.054826453 -1.2734524 2.7069159 -4.7593474 -1.9963118 0.40990242 -2.9127169 -0.35076207 3.0401106 -2.598981 2.163149 -3.4583032 2.5446806 3.0546608 1.7873198 0.7341204 -1.237512 -0.8047079 -1.1210005 0.807255 0.7611041 0.08216613 1.8671772 -4.258972 -1.3097978 1.1876602 0.936465 -0.3928723 1.8526802 0.2941925 -1.6659168 2.212525 0.98844695 3.1114304 3.6791558 0.8862945 -2.186589 0.48932993 1.1502436 -5.4830475 1.9594984 -2.0848966 -0.7433993 -0.43734032 -1.5963035 0.3418184 -5.051789 -0.06621021 -0.96274465 0.9705424 1.0678037 1.7955145 2.3615098 -2.5860834 0.6494756 7.1961713 5.8683443 -2.4726782 2.0271075 2.669902 -0.8592677 -1.4832209 -4.558649 -4.975587 -5.123627 0.70257497 1.8146217 -3.319571 1.3908378 -2.1279514 2.3918927 -0.016631722 0.17767209 0.7139463 4.107733 -3.177891 1.706187 -2.0013266 2.0067933 0.59871656 2.5113163 0.3699566	2,4-dibromophenol is a bromophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by bromines. It has a role as a marine metabolite and a flame retardant. It is a bromophenol and a dibromobenzene.
6442274	-0.7853148 3.7860527 1.4596826 -0.81232804 -0.64743376 -8.283628 -1.3052524 -0.7701098 4.7881083 3.40196 1.3153937 -2.8367717 -2.2257757 3.7515929 2.3437622 -2.4729977 4.3545203 -2.994093 -14.749935 4.745245 -0.39103347 -6.229978 -5.3637094 -4.2635694 -5.759297 0.10697522 0.7540399 5.239611 0.048741482 -4.527967 0.7484697 -0.3299295 1.6590725 4.442281 10.830175 -0.0680611 -1.536395 5.076943 2.5366862 -1.9177426 -4.261905 0.8878931 -1.3339235 -1.1258473 -2.8567595 0.077932484 0.488834 2.5600615 -1.0215278 9.277023 5.2478766 -1.4940974 4.898908 1.8287901 6.0020843 0.059537895 -2.181322 2.7574482 -1.3149328 -2.3465168 1.2430702 -4.034161 0.41563252 4.852862 -3.3481684 1.1679872 2.3535254 0.34590012 0.24000388 -2.6887984 1.3668575 4.0869446 -6.0982327 2.1699421 -2.3041089 -1.5111414 -8.561367 5.553558 -0.16358173 1.4429595 -4.5137935 -3.058697 -3.1298165 3.681804 1.5689762 -1.2085576 4.7000413 0.2503865 5.1372476 -1.5238765 -0.9949743 -2.12099 0.6589816 1.4332948 0.33886975 -2.3834367 5.3075786 0.6249715 0.049068764 -0.9777249 6.0551596 -0.15013301 -6.2953606 -0.93001485 2.4355385 3.3301394 0.6849874 0.98164475 0.72451156 3.3475711 -3.287448 2.7171252 0.6332361 -2.868551 6.1268783 -4.4402204 -2.9039404 3.2966678 4.9303007 5.4102025 5.72174 -0.17830196 -3.2365465 -1.0419545 2.6796064 -10.864521 8.378222 4.6437473 -5.4384575 5.3363543 0.5028017 0.10662109 -6.645634 7.240141 10.903307 1.6942695 1.9771416 -1.293294 8.948421 7.0616302 -4.794334 0.91955686 3.0787287 2.029633 11.182345 -7.153111 -5.6884513 8.022365 -8.384571 1.6371107 3.5896926 0.86363095 -5.1892705 3.2113454 1.103119 3.4399326 7.7574253 6.748752 9.463368 -2.3798714 -9.093188 0.8651269 -2.695335 -0.9561393 2.9427674 -2.0281384 14.057828 5.1884184 -4.1202145 0.10098472 3.0544734 6.4463224 3.9655814 -2.5838404 -1.1870537 -0.75037503 7.984514 5.066789 -3.2764502 -1.8248602 -4.224682 0.8039659 -4.8907804 -0.72775275 1.9870673 -1.0941998 0.052786916 -3.6974037 1.2455096 -0.7838065 4.9860272 4.3474455 0.63626397 1.7228048 0.7213659 3.460943 1.8431379 0.88871706 2.8178353 1.3587177 1.3080114 -0.31713295 3.4819655 6.010053 2.1474736 -1.8017582 -1.7781821 -1.0580096 0.05717936 3.2005227 -0.40005803 1.0833296 -3.2271903 -3.4338977 -0.18502367 4.3527327 -0.93502945 2.3374114 4.738573 -2.0028794 0.09841883 0.51054746 -1.1019077 3.7685907 -3.3602867 -1.7044451 -5.190493 0.4585885 2.6915271 2.7609024 0.42537177 3.0847242 0.3292169 0.32530814 -1.4638236 0.8046769 4.688992 -0.28547072 -7.0166106 -4.126209 -0.4970079 -2.2197104 -0.20685373 -1.9215853 3.2878942 1.9801607 0.96507627 -3.509107 -2.1939356 0.86716557 0.834015 1.8140602 -0.09613779 2.7826788 3.9024727 3.5830922 0.9970338 -9.029998 -2.6644745 0.35192108 -4.780757 -3.8473847 0.1850597 -1.8018119 1.2129688 -1.9018567 5.52355 3.3847747 4.7604847 -1.9034302 -0.49307254 0.34905717 1.296865 3.4846058 8.40888 7.1085234 -0.032491125 -0.45262235 3.8738644 2.3950415 -2.0598555 -1.7361166 -3.1772869 -0.66392994 5.402893 -3.4028082 -3.1067674 -2.7179444 6.406849 3.2291992 3.487241 -0.8927114 9.312168 0.22398645 2.673976 -7.4247355 -1.0074699 -0.015987128 5.176263 2.8838716	Rhodiocyanoside A is a cyanogenic glycoside that is (2Z)-2-methylbut-2-enenitrile attached to a beta-D-glucopyranosyloxy at position 4. Isolated from Rhodiola quadrifida, it exhibits anti-allergic activity. It has a role as a metabolite and an anti-allergic agent. It is a cyanogenic glycoside, a beta-D-glucoside, a monosaccharide derivative and an aliphatic nitrile.
3082227	7.8024054 22.149162 5.3340793 -12.042949 9.903037 -27.064144 -4.17801 20.610384 0.82601273 15.190172 18.222715 -21.216148 -0.28015542 4.9638486 3.6203918 -11.470893 4.8930736 4.9738154 -39.41128 12.239668 -23.72054 -19.78445 -18.104101 -28.152752 -17.302876 15.061885 4.054116 23.851522 -12.317566 -17.219313 1.2694916 -3.9831758 3.615485 20.326487 23.716927 12.373421 -1.854617 32.144615 -2.0125597 9.753272 -14.638638 -8.372495 -5.399744 -9.25397 -27.899652 -0.9859263 4.059315 3.3544445 -2.3994503 15.729843 25.547825 3.0846992 16.899282 16.157055 22.100107 -12.614709 4.157606 -2.5189023 -6.74919 -15.454316 2.1717277 -22.209053 11.795956 27.927444 2.0163403 -0.9684633 3.4247727 0.47499958 7.759751 2.075795 -0.41508347 4.4032345 -23.676437 15.530622 -2.004723 3.1191177 -16.973215 14.204812 6.044078 6.6903477 -14.560568 -10.970291 -0.10666935 15.262738 3.7128043 -2.397726 15.7873745 8.956756 26.59425 -15.916983 -1.582571 5.4896803 13.03439 2.1329052 -4.677095 -2.4601388 15.496192 -2.9877143 11.698958 11.56869 15.070259 14.04731 -15.906441 -1.5820926 -9.628638 3.5117831 4.241082 2.2342036 11.339128 30.127977 -21.299046 3.263958 -18.366638 -3.9631643 14.766643 -4.1414804 -3.539913 5.108734 18.476587 22.2776 27.580677 3.2229333 -32.504097 -0.9354954 14.109894 -34.06422 33.243935 23.316647 -1.6387674 25.503458 23.565054 -6.702238 -20.220947 22.549349 32.10699 -2.338053 13.187645 3.6317809 37.997047 14.517331 -8.411331 -3.6388347 5.249413 20.59582 36.84752 -35.716652 -12.535556 36.1275 -31.237759 5.608513 19.85328 0.031863406 -28.330524 7.0184054 -14.048875 9.91533 25.0616 30.29365 36.907913 -11.721908 -22.058386 2.820113 -28.114834 -16.314749 15.832743 -8.652936 34.416607 20.814548 -18.804277 4.8299484 10.65087 19.217691 10.360323 -5.911194 -0.93510294 -7.0919676 36.389004 12.975374 -14.958877 -16.462082 2.6134489 -1.2385161 -10.298665 -0.6318754 22.438442 6.540369 -3.4267397 -4.154079 7.9765477 7.3297887 17.221865 22.777765 -0.41746324 -5.2763705 -5.919104 9.024127 2.1805863 3.7213933 2.933578 -0.38441616 -14.971162 -11.600119 15.427296 18.61566 4.424327 -5.5420613 3.0767822 -3.176818 11.012414 13.033871 -0.03758648 3.6644833 6.137273 -5.918461 1.4387896 10.71631 -13.481844 7.249036 20.615015 -5.292688 -7.187295 -3.5725381 -12.791919 12.194367 -33.442722 -7.9005613 -10.508703 1.4373337 -4.9830832 5.9314446 -1.3347759 13.694406 -12.970747 -9.017354 -1.0729499 2.7520294 28.239084 -2.6025853 -6.813157 -2.6954823 4.6436024 -3.856241 1.9782519 -7.221157 14.6119375 1.7445711 4.829754 -12.040267 -7.4434733 5.9791675 19.145658 6.017783 3.697663 2.901786 -1.3427261 5.4737563 9.226707 -28.019054 -12.787752 -7.360647 -2.4377313 -14.512196 -4.8995028 -6.8110847 11.800011 -4.7451477 8.743456 -5.2607102 15.840536 -9.092831 -6.074649 1.669675 13.928877 -0.1832724 20.874014 16.530357 -8.313713 -17.582033 7.4428043 -2.6103868 -3.41189 -8.347563 -11.010657 -2.572859 19.9704 -5.880824 1.6804672 -6.4320784 14.855308 0.43661436 21.521692 -1.9146124 19.628874 -4.635043 6.1345515 -23.840778 4.416698 7.3445153 10.931192 12.369201	Tetracosanoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tetracosanoic (lignoceric) acid. It is an intermediate in the biosynthesis of unsaturated fatty acids. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a coenzyme A and a tetracosanoic acid. It is a conjugate acid of a tetracosanoyl-CoA(4-).
5909	-2.3681126 1.1959957 -1.9628602 -0.44811496 0.98353815 -2.1551294 -5.0789504 2.1465588 -0.49930784 2.019982 2.907328 -6.222905 -0.4036477 6.5403833 0.39908746 -0.9624026 2.501348 1.3632593 -6.5800996 3.1326888 -3.150943 -2.0356123 -5.3371167 -2.677027 -2.3588934 1.6921006 -1.7366349 6.079716 -0.32065785 -4.199029 3.755906 -3.5808122 1.4688066 2.1963732 3.2454798 -0.2986554 1.4699926 2.0270162 -1.6548316 -1.2576876 -3.7152398 -0.021164596 0.6000103 -0.51985574 -2.6308792 -2.3582013 3.192336 -1.4890686 1.9551334 2.2269065 2.86667 -2.7111506 3.6272473 2.2925084 -0.10850662 -0.40225738 -1.1259089 -1.2334894 -4.111177 -1.6075346 -0.62286866 -3.3809423 0.10787146 5.540239 0.6751907 -1.9635619 1.9352983 1.0984786 1.8107182 -0.7250483 -2.4453564 -1.1167281 -2.2681205 -0.8483656 0.92397135 -0.5825964 -3.9039624 5.611164 3.2423654 2.4872043 0.5021906 -0.17720188 1.8821213 3.463418 -0.91957533 -0.5341043 4.123701 -1.7767315 6.6165624 -4.235229 -1.4892501 0.13811152 1.4522363 -2.2201838 -3.4585433 2.4145248 -1.3906025 2.3652859 -0.0010461546 -1.9160378 -0.62406605 -1.8561743 -4.9785776 -0.7629009 3.2089183 1.6259165 2.2875016 -2.2896056 -1.459223 4.723755 -0.65837574 -2.4407601 -3.373768 -2.6103044 5.6155367 -2.1899166 0.9635969 2.4471638 4.8309417 3.1189268 2.4300175 0.5207232 -3.6003678 0.85342014 4.827261 -6.9326725 6.9159575 4.3419447 1.141863 3.721012 2.7642925 0.39903873 -5.3140583 3.103755 7.0599155 3.1509602 4.033356 0.005929513 5.147169 4.9939156 0.067311116 -0.19305082 0.81825423 2.356509 3.589095 -3.4133694 -0.24904191 3.5906076 -5.834219 -0.5026058 2.6942887 -0.7195722 -8.761603 -0.6263666 -1.3885694 -1.2219385 5.0846877 1.4201974 4.6175094 -3.646387 -4.3279614 0.8724488 -6.2306123 -2.8422031 1.5667679 -4.1008773 7.781693 3.715117 -3.124245 -2.2910702 0.22766858 1.5251153 5.328353 -0.10034761 -0.74619263 -2.8632088 1.2053124 3.6870394 -2.4178216 1.1747108 0.521488 0.52761924 -2.9421124 -2.2300456 5.748855 -3.1253173 -1.0300007 2.592236 0.07773793 0.69295186 5.4830093 -0.039649412 -0.53156114 0.40274152 -0.43718106 0.054791674 -0.27184933 -0.56894106 0.9048869 0.8473351 2.4040675 -3.4257224 1.0481988 3.0337956 0.41293898 2.033335 1.9731545 -1.9126704 1.1942217 2.049823 2.504825 0.23695919 3.0188723 0.596932 1.0493567 2.8294728 0.39995375 -0.27970403 -3.1032953 -1.4871541 2.915286 -6.8357935 -4.9776487 -0.5754652 -4.61546 -1.3643036 0.3860055 -2.0076587 -0.9931027 -3.3825803 0.23681456 0.7769767 0.568264 -0.2870232 0.6002348 1.4963088 1.3698187 1.3009998 -1.347126 0.40415728 -0.6180202 -4.854506 -4.3876247 0.9413961 2.7363195 -1.6017438 3.1025982 0.7632343 -3.6893103 -1.1752336 5.2589993 4.126355 1.4449708 0.93963945 -2.266569 0.9675825 2.7654438 -4.8891706 -2.592143 -2.8812008 -1.0019442 -2.410988 -3.530724 0.36821365 -3.3355486 -0.8235498 -1.6255695 0.27893478 2.7315848 2.8895257 0.23554094 -3.4758065 0.80253047 2.5314898 6.6226816 -2.9078646 1.1957235 0.56401 -2.6908958 -1.4045786 -4.826381 -1.8427238 -3.0822692 4.2457957 4.124518 -3.335212 -0.8666837 -2.1986217 2.5284142 -0.16423985 1.5605816 -1.1160737 6.6463056 -2.6861708 0.5985459 -5.207322 0.3700739 -1.3057646 -0.48744595 3.0372255	Pilocarpine hydrochloride is the hydrochloride salt of (+)-pilocarpine, a medication used to treat increased pressure inside the eye and dry mouth. It contains a (+)-pilocarpine.
19799683	0.515882 1.5076126 0.04742646 -0.12783027 -1.0551519 -0.6901214 0.09452286 0.03357706 -0.018940426 1.6572421 1.5445751 -0.61938465 0.47119245 0.8102362 0.5355674 -1.2898741 0.031691 -0.36887422 -2.4004147 1.4496696 -0.8983392 -0.5612812 -1.7010726 -0.07408443 -1.903928 0.58005667 -0.7820196 0.54536575 -0.15486476 -1.2775486 -0.94884986 0.0032522026 0.8022516 1.6493945 1.5624177 0.23329395 -0.110769294 1.002807 1.0189077 0.510983 -0.9229281 -0.6176272 0.14333738 0.18236092 -0.7237974 0.72116214 1.034219 -0.8799034 -1.5486112 -1.0112144 1.6613967 -0.54681796 1.1651632 0.71481633 1.3262357 1.2305564 -0.3171906 0.38562635 -0.44328493 -0.4007228 1.1328115 -1.4280633 0.34625626 1.0356483 0.0037400275 0.6271748 0.41158435 -0.1593319 -0.35230845 0.02480442 0.16051857 0.48393267 -1.6303087 -0.048491467 -0.6945102 -0.22641604 -0.17285712 0.27240342 0.23210809 0.4937656 -0.011168748 -0.950065 -0.45898 0.9004173 -0.4343643 -0.6828302 0.96662855 1.0326866 1.209117 0.22972864 -0.52364707 -0.72034216 -0.2539222 -0.3889008 -0.3895444 0.14102352 1.5213339 -0.44252104 0.13341253 0.5950779 1.511459 0.026254507 -0.8390241 -0.11581373 -0.1800114 0.18714838 0.40587676 0.9134425 0.5822542 1.5617714 -1.0794034 0.69922113 0.08166181 -0.51854944 0.5934001 0.7866677 -0.8648098 -0.8743755 0.3638587 0.5592949 0.86508226 -0.8800933 -1.583034 -0.06791054 -0.23607098 -0.68543273 0.96384823 0.8138633 0.07271924 1.1707374 -0.34978122 -0.7568879 -0.8641767 0.002195662 1.1829357 0.07889716 1.2082986 -0.53645074 1.3328044 -0.6534263 -0.24063084 1.4521704 1.2184237 0.33804223 1.739687 -1.2328162 -1.2583293 1.894027 -0.3795403 0.10575996 0.34793967 -0.5014211 -1.0796824 0.31953925 -0.4291159 0.5208578 0.84244436 1.075983 0.47003803 0.27797338 0.45015356 0.48555982 -0.9985118 0.7354758 0.34131226 -1.0028585 2.7026794 1.1321099 -0.5920581 0.0886168 0.5845253 0.69299084 0.8025514 -0.39696714 0.5201749 -0.5328088 1.7989705 0.37359896 0.35192117 0.1858809 -0.7260351 0.04065396 -0.827433 -0.88262516 -0.011661885 0.3427571 -1.3397784 0.59246874 0.69739556 -0.24153237 1.857519 1.732532 -0.12473669 -0.54350865 -0.23871054 0.75318456 1.1044533 -0.45827836 0.7478258 -0.055318855 -0.45754296 -0.08107317 1.2891908 1.0820427 0.12403722 -0.4828108 0.13158417 -0.035996564 1.200658 0.8559969 -0.3151436 1.3905008 0.512433 0.4535119 1.2614731 0.25589615 -0.709037 1.4269607 0.75041544 0.926914 0.65999657 -1.8075837 0.20912741 0.38559192 -1.5204194 -1.3023415 0.5567494 -0.85264826 0.5275072 -0.19679834 0.5441662 1.3865094 0.36641777 0.3358328 0.39831185 0.07593642 -0.3477001 0.32679465 -0.28753436 -0.58243465 0.79873645 -0.8514789 -0.63901454 0.59137166 -0.3034387 -0.17472753 0.13542277 -0.05410062 -0.99084044 0.15511778 0.24709927 0.75359905 1.3012806 1.7128334 0.21949594 0.2770049 0.0657461 -1.0071925 0.14819771 -0.30990812 -0.20721807 0.21767505 -0.76272947 0.2403931 0.35805404 -0.9355454 0.60251427 0.18716036 1.4564639 0.19380885 -0.24879119 0.75467193 0.776495 0.7062872 1.6152586 -0.27758884 0.8857511 0.73637134 -0.2505857 -0.45272946 0.23184958 -0.9435091 -1.4500047 0.55790883 1.5857701 -0.6383287 -0.47692534 -0.048074096 -0.030390073 0.94254136 1.7651291 -0.37088028 1.2609394 -1.0151062 0.64571226 -1.228526 -0.49302745 1.4627353 1.8702015 -0.4798019	Trihydrogensilicate(1-) is a monovalent inorganic anion that consists of silicic acid in which one of the four OH groups has been deprotonated. It is a silicate ion and a monovalent inorganic anion. It is a conjugate base of a silicic acid. It is a conjugate acid of a dihydrogensilicate(2-).
6921705	-0.37187758 3.755175 -3.7312126 -1.6423131 2.0983999 -1.9895155 -6.335185 0.14446142 -1.9337265 -1.1075407 4.255596 -3.9877737 -0.29357338 2.7189875 1.6604071 1.2048051 2.8963645 0.45258176 -7.562441 3.5491242 -5.2314925 -3.1503007 -0.21589711 -3.1919456 -0.07404886 1.5751499 -1.3985764 3.3811302 -0.10012154 -2.4248672 -1.0522046 -1.4952848 5.974922 5.5449624 0.60245746 4.114435 0.5473138 0.80475634 1.5849732 -1.3097069 -2.7225277 -1.6277862 0.25203192 -4.172491 0.07489273 -0.81151783 4.609455 -4.895786 -1.3521959 2.7675264 2.6350644 -0.41063994 5.3568044 2.4743242 1.029493 3.3324988 -2.5323732 -0.47649822 -5.2392144 -1.7979492 2.1103477 1.2933682 1.6020634 2.4659998 -1.5630814 1.1689527 1.0576854 4.7378883 -2.253774 1.9979614 2.2855062 4.3813753 -2.4900577 -3.704788 -1.2962974 -0.6701793 -0.11505411 3.939014 8.4145155 5.896291 1.3703483 -3.3701656 -0.9542233 1.8448828 0.275655 -1.5932372 -0.16961509 0.54837346 7.1671524 -0.88462996 -1.0101401 -2.9739234 -1.4551395 2.3303242 -1.0065058 4.2056913 -1.4891196 0.09060686 -4.6663446 1.0493695 2.6878285 -3.9668512 -5.8471923 -1.5171653 3.669313 -0.7358782 0.8873622 -1.4624932 0.30707347 2.652197 -3.3451931 -2.9272954 -1.2712326 -1.1201807 4.141258 -3.4607038 1.9602718 0.1917199 -0.069963604 4.1373305 2.855772 -5.1517997 -5.219675 -1.8808998 5.1562843 -2.6942813 6.4491735 1.255806 -0.5860856 2.6694539 2.6633 -0.9479927 -6.327923 4.9199076 6.658822 1.6668429 0.41875964 -2.110949 2.9312925 3.8591096 0.33376053 -2.3634636 1.2295351 1.6476693 2.939663 -4.421782 -3.031208 4.2330046 -5.418148 -0.0006119758 3.0356927 -0.78090286 -6.1830044 -0.6192404 -0.18783441 -1.7954855 6.6364226 -0.6726797 -2.0170283 -4.3120275 0.74769604 -1.6728425 -6.6582537 -1.5015389 2.9431648 -4.709115 7.2166767 2.7670012 -1.7713528 -2.6242163 -3.1825364 -1.5507765 5.5892525 -3.8387544 3.6210976 -2.66994 0.59894913 -1.4168978 -0.855502 1.5428921 2.571923 0.95425373 -1.5292641 -3.1242032 5.872261 -0.2088705 -4.2065387 2.4830265 0.47162443 -0.32129407 7.48556 1.261766 -0.052766293 -1.2100991 -5.409142 -1.2967567 1.2204257 -3.7506032 -1.0497136 -2.8049908 2.802058 -6.3894567 3.7134473 1.041611 -0.71945065 1.9228048 -1.1444634 -1.8081745 2.3915753 1.1395516 -3.6064641 7.679845 2.9038768 2.1789155 5.3633914 0.3894763 -0.7520543 -0.101903856 -4.0499997 0.12852389 5.1234145 -7.8565917 -4.388777 -1.9361751 -2.7013714 -1.7255981 4.0388665 -8.240005 2.2059107 -2.9939525 0.24234113 5.5094404 2.6270683 -1.162465 -0.36530983 1.8739238 1.3539451 1.3327702 1.3309468 2.0725584 1.9098908 -6.015752 -2.1504245 2.953999 -3.1952271 -1.7703176 4.808269 1.1672329 -2.6036458 1.2892773 1.6284558 3.9608457 4.0223 0.21739335 -4.5156817 -0.32851022 4.3829575 -3.1843715 2.985817 -4.827448 -1.4073156 -0.28348476 -3.1139176 4.2130976 -6.037692 -1.4890834 -0.61370087 1.969259 2.236235 3.8033876 1.8921037 -1.0538005 1.0033233 4.9188504 7.018209 -6.238279 2.0956168 3.8751516 -2.0270162 -0.18840194 -6.071261 -5.01083 -2.985243 4.1874156 2.665879 -2.045556 0.98288196 -0.3424911 1.7450116 -3.4293807 1.6613642 -0.07758681 2.9048886 -3.7292006 2.540067 -1.7809744 1.4919729 2.6837256 -1.0513246 -0.056611836	Apraclonidine(1+) is a guanidinium ion that is the conjugate acid of apraclonidine, obtained by protonation of the guanidino group. Major microspecies at pH 7.3. It is a conjugate acid of an apraclonidine.
25201045	-1.6968086 8.612776 1.5857496 -4.771794 -0.45534918 -18.500414 -6.774637 4.5028844 3.9543169 3.1807978 7.3201003 -10.7860775 -3.4035544 12.355026 7.0149937 -3.7590287 6.9537697 -2.1242692 -22.531778 10.104265 -7.69238 -12.066167 -5.1522593 -10.465146 -3.5923984 0.8118673 -0.022328705 11.517948 -2.9854195 -7.7538424 -0.49330714 -1.8342984 5.784524 7.5847282 8.791669 4.4482174 -1.4546708 8.913055 2.1995163 1.3070781 -7.120589 4.8435774 -0.97777 -7.226794 0.516113 -3.4982147 7.384213 -2.2993774 -0.31347966 13.947016 12.406265 -1.1455084 7.9148884 5.9431524 6.01913 1.4922776 -5.5920844 -3.6207922 -6.40943 -0.89145255 -0.5435919 -5.12343 -4.2000136 4.250425 -3.6717196 1.1424246 3.1069782 2.7912526 0.9247317 1.5495589 3.3905578 2.239327 -5.8104534 3.952602 -3.6943667 -6.5456343 -15.725946 15.217844 6.456159 9.932545 -2.6704009 -9.966014 -1.9603219 1.0341886 3.5738127 -1.5662868 1.92728 0.8130373 12.485808 -6.6859093 -3.2633722 -6.8724365 -0.40096265 2.6348166 1.6124203 -1.5102103 7.0756536 0.08319472 -3.4424796 -1.3302872 1.501025 -7.921997 -12.855772 -3.327321 6.487133 3.4661503 0.34305394 -8.479197 3.1655245 3.4079125 -6.807396 -0.41508114 -4.2085423 -1.7250353 13.703469 -7.0218053 0.8501997 1.1038978 7.5622535 9.791283 9.931493 -1.1106467 -9.754372 -4.856087 10.152895 -17.185692 13.388679 10.479722 -8.074596 5.752448 5.0458302 2.2111971 -11.863185 8.526243 19.885723 8.76025 0.54631317 -5.2128997 10.1266575 13.603256 -6.272636 -1.9013124 -1.7116766 7.4546437 21.137878 -11.866732 -3.868839 7.2418594 -10.201596 2.6072178 14.077561 -1.7486045 -18.251892 2.5150163 -3.8850725 5.4367447 14.314088 5.3366833 10.495672 -10.993401 -13.086894 1.7806389 -5.8160396 -5.4089217 12.00343 -6.3197193 23.57544 9.265909 -8.788677 -2.494718 4.4567213 6.3954687 10.013897 -2.6918814 1.3655136 -1.8100373 10.685183 6.6652336 -5.7429147 1.0825803 2.9021683 -0.40425652 -14.187882 -2.9658608 4.6978135 -3.106442 -6.157932 1.246044 -0.54117656 0.74141765 9.772478 1.6713337 2.829437 3.1455095 -7.497749 -0.010663867 6.174483 0.5177505 -1.4638108 -1.4699459 -2.0835702 -9.704378 3.9564967 9.802291 1.4630151 0.29065153 -2.2174923 -0.3710472 5.4884295 7.0970283 -2.4693446 4.651886 -1.9125334 -1.9455553 4.2872643 5.1362505 -4.2523217 2.4508846 2.2682157 -5.6250844 1.6995885 -8.421833 -8.802294 1.9499385 -9.655979 -4.350933 5.2887216 -0.9968452 3.0717196 -4.349326 4.070869 11.394251 2.6211398 -4.2452254 -4.9732494 0.137131 4.9363275 -0.27661666 -5.5718107 -4.582507 0.219659 -7.035596 -6.3843327 -0.380857 4.931293 -3.256548 5.394738 -2.3218503 -5.3860664 0.5053628 4.295408 7.2780294 1.1040938 0.6307827 -1.6217003 3.7355707 4.2076397 -12.297337 -0.8433397 -6.9164157 -3.6182086 -9.111486 -3.3869681 4.5111465 -6.908485 -1.1486756 -0.44068193 2.0642767 3.4686244 3.90746 2.890142 -1.952709 3.3956127 12.1960335 17.96441 4.1271567 3.876373 0.6281162 3.8125648 1.1702901 -9.5736265 -9.543416 -5.959615 6.5635743 9.144588 -7.857838 2.9580636 -4.2135205 13.048606 2.3618026 5.2565184 0.09014298 16.850075 -3.2041728 4.914304 -11.35857 1.3453865 -3.1707115 6.082598 9.124042	Biochanin A 7-O-beta-D-glucoside 6''-O-malonate is conjugate base of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is a 3-oxo monocarboxylic acid anion and a flavonoid oxoanion. It is a conjugate base of a biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is a conjugate acid of a biochanin A 7-O-beta-D-glucoside 6''-O-malonate(2-).
101712127	-1.414302 5.534634 1.0661867 -2.2940683 -0.024267167 -12.816518 -1.4746127 1.3659289 4.8182845 2.5890477 2.5082839 -5.3566756 -2.9266813 6.9608297 5.18403 -0.56691223 5.046108 -2.3244772 -15.166477 6.660335 -3.5236244 -8.7687025 -3.5801504 -5.0767093 -3.029617 -0.20103472 0.7939184 6.2244015 -0.6034467 -3.835872 0.3552188 -1.8359414 3.2860136 5.9787254 7.4671135 1.6653122 -1.1195595 5.096535 1.7425618 -0.17966336 -6.3900776 2.9297822 -0.41359866 -2.4302723 -1.0891113 -0.9159005 3.2458894 2.0297027 -0.0776391 12.599043 6.1006026 -1.1074169 4.869503 1.5670229 5.5844455 0.6380198 -5.3029847 1.6475488 -2.2120748 -0.61006397 0.61392075 -4.568089 -0.19474514 2.686454 -3.3405118 -0.2687958 1.9911808 1.8287749 -1.0639579 -1.1313715 1.8047861 2.5809386 -3.8410814 2.948783 -0.97597027 -4.845529 -10.32413 8.452049 2.2838712 4.457755 -2.40558 -5.6279855 -2.2314935 0.78497356 1.6874552 -2.1676707 3.59141 -0.060070485 6.9534807 -2.7481704 -0.75576913 -3.2331548 -0.4180368 2.1588554 0.92909896 -1.5264221 4.866641 1.7376701 -3.5276823 -2.3410058 3.376784 -3.0362377 -9.193973 -1.5834411 6.043314 2.2496364 -1.0111188 -1.812359 1.6606933 0.6742613 -4.1533675 0.7041138 1.2655699 -1.199458 9.748835 -5.730013 -0.27548224 2.0175378 4.733387 5.7933307 4.988041 0.4552673 -7.783714 -3.0557177 5.236187 -10.099241 8.325993 5.7136917 -6.470725 4.487085 0.99397105 2.5777068 -8.652981 5.794117 12.793485 4.9174337 0.73948324 -3.5578558 8.026458 8.768583 -4.988823 -0.30972922 0.99104136 2.6003036 13.70991 -6.3950834 -4.641821 6.947426 -8.467214 2.41688 8.22298 0.022068534 -10.063284 2.9355361 -1.383931 4.3317604 10.347361 4.5210376 7.93014 -5.20436 -8.650945 0.6290675 -3.2203524 -2.264362 5.1367497 -2.835208 17.685156 5.1887136 -6.1408787 -2.1993053 3.2296305 5.694105 6.1084394 -1.0275072 -0.47519594 0.15715045 6.8981934 5.797968 -3.2401333 0.7844405 -1.5177848 -1.0369627 -9.047693 -1.1119039 2.0591714 -2.8213685 -1.3380635 -2.290079 0.36762926 0.7980209 6.0867743 2.2226858 1.3439041 2.7345972 -3.538558 3.0674443 3.9879231 -0.022074848 -0.06683005 -0.0445318 -0.09472202 -4.8179617 3.8091452 7.2799306 1.556342 -0.4068243 -0.42366743 0.21314599 3.3440263 5.4393697 0.6229576 1.9803094 -3.1605406 -2.5442028 -0.55726266 3.4425805 -2.432297 2.0232012 3.2726445 -4.546662 0.6041113 -3.6012218 -3.234827 3.7788794 -4.47741 -4.5043707 -1.8406688 0.7919048 3.243133 -0.5972099 3.119813 4.988986 1.6687416 0.33601356 -3.17685 1.0729799 3.9837298 0.5375772 -5.68738 -3.6825907 -1.7140758 -2.953466 -2.8926468 -0.017030634 3.8859951 -0.29904813 1.2725298 -2.4839265 -2.1630726 0.60290253 3.149372 4.842651 -2.276054 2.2537584 1.250507 3.9933214 0.2953977 -8.616261 -2.104727 -0.567095 -3.3782835 -4.391578 -0.95066607 0.760913 -2.7445965 -2.066053 2.97023 2.199909 4.5206995 1.1439443 1.782666 -0.96249974 0.3301569 5.616844 9.758834 4.408042 1.0422425 -0.83307135 3.260492 2.5828712 -3.7430012 -4.498455 -1.1939571 2.1943696 6.1436067 -6.0252895 -0.41426077 -2.8578515 7.415413 2.0490897 2.4429765 -1.4769543 10.202246 -1.1062924 2.3126953 -7.813545 1.494825 -3.454121 5.147238 4.0963807	1-(3,4-dihydroxybenzoyl)-beta-D-glucopyranose is an O-acyl carbohydrate that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 3,4-dihydroxybenzoyl group. It is an O-acyl carbohydrate, a benzoate ester, a beta-D-glucoside and a monosaccharide derivative. It derives from a 3,4-dihydroxybenzoic acid.
161234	-0.8474292 5.4070516 0.54106563 -0.93986446 1.6520135 -9.575163 -1.5033578 2.1444612 2.6748013 2.7286396 0.98034227 -3.78145 -3.5284276 5.239196 3.4882731 -2.8809762 2.5834568 -2.4551685 -10.297264 5.721444 -2.6615217 -6.138463 -5.730762 -3.5813732 -2.1282659 1.4373404 -0.75824195 2.5142574 0.2941329 -5.630105 -0.14727056 -1.6041588 3.2102153 3.3595743 5.759219 1.770875 -0.16959506 4.360389 1.4283224 0.49590895 -5.9562135 3.223939 -0.05827888 -0.26156062 -1.991422 1.2030393 2.3696733 0.70178664 -2.3321571 4.886167 5.2375026 -2.0388808 3.9378912 1.6789312 4.936433 -0.5451692 -4.186585 0.20489053 -2.5669682 -0.50704855 3.1725566 -3.7193623 0.09703745 1.4796425 -3.7125862 2.291897 -0.5151338 0.5768905 -2.5106244 -1.8796831 0.96357656 2.6205118 -4.722458 0.10342342 -1.4072852 -2.890017 -8.144961 3.5505643 0.06404853 2.8961565 -0.28111058 -4.780148 -1.7307442 0.66491884 -0.47585583 -0.54906476 3.2649782 1.1501611 3.1858633 -0.32654586 -1.1521108 -2.351631 0.69189775 1.6719981 0.11324605 -1.5547311 2.9402642 0.45895866 -3.7143848 -2.0403883 1.9606677 -1.2090657 -6.0763197 -0.31974772 3.484992 1.4437494 0.91397434 -0.53547263 1.2069155 2.742455 -0.939603 1.3010005 -0.51894355 -2.5846062 7.342521 -3.3001995 1.5751306 1.8481795 3.6367745 5.73718 5.449952 -1.565682 -5.5259686 -0.86008275 4.0102654 -9.114702 7.6800375 4.065725 -2.743274 3.6448557 1.7694232 3.1664147 -6.7310524 6.1526833 10.496907 4.1267986 1.3582255 -3.9113443 7.2467885 6.6995544 -3.5600104 1.6514568 4.0485125 1.7474743 11.559682 -4.770506 -3.7090251 5.985953 -5.684311 2.246477 6.964869 -0.9705775 -8.130111 0.97446656 -0.22232032 2.221315 8.027637 2.3502588 8.477893 -4.224406 -5.7490077 0.020865232 -3.4265096 -0.8439578 4.2774353 -3.063687 14.452318 2.8635032 -4.827109 -0.07686269 3.9568744 2.1263463 5.7558393 -0.68133897 -0.060878478 0.646304 6.6822295 4.23006 -2.4385965 -0.30860388 -0.69710207 -0.48119968 -6.399503 -2.6013134 1.9101298 -2.3443174 -2.616513 -2.2346325 -0.10056582 -1.4987551 7.877348 0.9900942 0.40337366 2.6866848 -2.735557 1.4818882 2.7592003 0.5729047 0.88296455 -0.20306142 -0.16994295 -4.33868 1.9152873 6.6039124 2.4346516 0.45161095 1.4882826 -1.652998 3.0460916 4.07472 -0.1000884 2.361768 -1.6627429 -0.9126014 1.0174015 2.7479978 -2.340812 1.639892 4.06939 -4.530204 0.5931116 -2.3415322 -3.6691155 2.5662324 -3.0844088 -3.8960745 -3.1651595 0.693959 3.4887552 -0.50994587 1.8803467 3.6247492 0.979639 0.795138 -2.2138958 -1.365875 1.8387033 -0.55176467 -5.683507 -2.2360618 -1.2073263 -4.1531706 -4.206836 0.35563424 2.4998708 -1.03717 2.906205 -1.4570037 -2.68017 -0.30589095 2.8312197 5.0857587 0.14400393 1.7067245 2.6306407 3.5225434 1.2061414 -6.3470917 -2.5341635 -2.2242968 -3.7664437 -3.9838736 -1.5057471 0.07222182 -1.0762494 -2.3116539 2.1559231 3.3683243 2.6275923 -0.45042366 0.9957501 1.4879109 3.4104629 4.6357827 7.4754486 4.648132 1.2346644 0.17780648 0.42258972 2.713764 -0.1476936 -2.64091 -0.80699104 1.2787942 4.4652114 -4.551207 -0.014837187 -2.220775 3.9501917 1.5842232 3.2961068 -1.3413856 7.892549 -0.8976474 2.9362519 -7.025669 -0.63194263 -0.5802618 5.6113887 3.9016876	D-ribosylnicotinic acid is a pyridine nucleoside consisting of nicotinic acid with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a mouse metabolite. It derives from a nicotinic acid. It is a conjugate acid of a D-ribosylnicotinate.
5358550	-0.74298704 1.2569128 -1.7019286 -1.3999752 -3.033921 -2.6617782 -3.6852496 0.13326383 -0.0911645 1.3186742 5.6045 -4.7883 1.5432162 7.7735844 2.807347 -2.5571592 3.5555995 -0.839563 -7.135483 2.6397326 -0.23629665 -2.51878 -0.088712454 -2.6869524 -1.8671285 -1.7125096 0.14187229 6.6473145 -1.8658254 -2.5314615 0.6015287 -1.4422619 1.657968 3.5192864 3.0383842 3.3062687 0.03610634 1.8520513 1.5440778 -1.1897207 1.5203725 1.9606917 -1.2322552 -4.820563 1.2842348 -2.7495089 3.023302 -2.9216726 2.2796185 2.7309349 4.7075233 -2.0359266 2.0007362 3.5592604 0.30565593 0.62326396 -2.3545523 -3.0476682 -1.5898612 -1.2118685 -0.57036364 -1.8338842 -1.6809359 3.6199927 -1.1882038 0.07251951 1.8774025 2.384282 1.4888887 0.7156493 1.9182247 -0.024914294 -2.562223 -0.28172016 -1.6046888 -1.9986604 -5.502175 5.894557 4.175555 4.2789655 -1.6644644 -2.14896 0.3800221 2.575886 1.5161288 -1.8145802 -1.372363 -2.5733097 6.057891 -2.1616366 -2.5923853 -0.84444654 1.7691596 0.44071162 -0.32989347 0.76660335 1.9653537 0.97569716 -0.17104642 -0.5461947 0.5403828 -5.5697813 -3.67137 -1.7284071 0.4340418 2.2531903 0.66246766 -4.077927 1.4874712 0.09288212 -1.6759431 0.1723588 -3.6972904 -1.6025704 2.2822719 -1.8153927 0.0076931342 0.7323074 1.6296395 3.4572787 2.3736172 0.050015476 0.5873739 -1.4315355 3.0359397 -6.320753 5.1456985 1.4840916 -2.2845478 2.575166 2.4736342 0.50701445 -5.18251 2.5510297 5.1806097 1.1453185 -0.362127 0.57260513 3.6509986 6.0889254 -1.766486 -1.5337914 -3.361756 2.7698612 4.8837957 -5.94701 -0.8000627 1.7090219 -3.0972595 -1.0333717 0.71746814 -0.58060694 -7.937716 2.681641 0.21011585 -0.17980462 1.8753426 1.541969 2.2842834 -4.749508 -4.236517 1.6620834 -0.5531628 -2.8336854 4.972464 -1.6416278 4.1489086 5.7116656 -3.3739808 -1.1609275 0.611025 3.735597 2.5281262 0.97404563 -0.91534483 -1.091784 3.589177 3.5612981 -1.113747 -0.22638215 1.8900104 -0.027205296 -4.325493 -1.8400877 0.72749376 -1.109711 -5.14176 2.3521852 1.4052391 1.4448779 1.8597252 1.1953417 1.0349088 -0.4784338 -0.65075624 -0.46530247 2.4816704 -2.6351595 0.66755897 0.6588336 0.067539796 -1.2915001 0.43013677 3.3134973 -1.5559211 -0.267684 0.5837526 -1.6412048 3.1520834 1.5851841 -1.5817788 2.136876 1.4511665 -1.3300613 1.748814 0.4304566 0.6172372 2.245975 -0.15477055 -0.25471178 0.6530794 -2.0147865 -3.3009822 0.07253423 -3.6869495 0.08066571 4.0157523 -1.483601 0.03125335 -1.7393614 2.2215385 5.277284 1.0166137 -2.3900087 0.24411342 0.1115281 -1.6904113 -0.43047652 -1.1660104 -2.0229595 0.2642745 -1.3696234 -2.0289695 -1.2147294 -0.4017568 -0.30860934 2.213419 0.61808646 -3.0289695 0.06876241 0.42441753 2.1181285 2.5792012 -0.7152735 -1.506981 -0.50349116 1.5867686 -1.8460522 0.3928057 -3.4434438 -0.2640129 -2.948283 -2.7961543 1.853097 -3.5896835 1.5990828 -0.9413548 0.96935856 0.3406223 2.3234901 0.9907301 -3.4351418 1.9956452 4.13348 2.6041868 -2.2619627 2.3703558 3.8368251 1.3194165 -1.062527 -7.2796254 -0.009418134 -3.9069989 3.7728503 2.677332 -1.1958668 1.1960888 0.84996426 3.3730037 1.1101897 2.1018894 1.7957293 3.39144 -2.2214117 0.8072299 -3.0360227 -0.13790932 0.05305227 -0.16249155 2.955817	Nectriapyrone is a member of the class of nectriapyrones that is pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, methoxy, and but-2-en-2-yl groups, respectively in which the butenyl substituent has E configuration. A fungal metabolite that has been induced in the rice blast fungus Pyricularia oryzae by overexpression of a polyketide synthase gene (NEC1) and an O-methyltransferase gene (NEC2). It has a role as a fungal metabolite. It derives from a desmethylnectriapyrone.
92129	-2.528669 3.187086 -3.532403 -0.288199 -1.535613 -8.642029 -7.876246 -0.8173477 1.2966716 3.061014 9.27061 -9.7132 -0.92654884 15.980896 7.4412227 3.017256 9.1422 1.1481968 -15.519506 8.47334 -1.2982876 -7.7317495 -3.07195 -5.308592 -2.3982055 -0.10410561 -2.5084538 14.939347 0.5137927 -1.2424407 6.3314886 -4.683931 6.2763815 7.0591025 4.1462326 2.790061 -0.19446182 3.9631686 -1.2008575 -5.102031 -4.777823 4.396549 -0.08251435 -6.4653378 6.003549 -10.125239 9.019745 -8.032009 2.6985385 7.6568155 7.3599434 -4.6430373 6.9176407 4.2936573 0.92008483 4.9099345 -8.460625 -1.1799837 -4.721591 -2.5232542 -2.2182596 -5.1834784 -6.5144033 8.335904 1.1708248 -6.093544 5.1299844 4.1358867 1.3922291 2.8645234 1.3004255 -1.4621216 0.18230613 1.351198 0.3723653 -4.3818994 -11.761615 16.579145 10.594053 6.399195 -1.1046612 -4.976089 0.7222762 2.190076 1.6734275 -4.3431816 -0.73262167 -8.248147 16.023285 -5.7654767 -2.5996113 -5.654082 -1.3062584 -1.8249204 -2.478796 3.3799994 1.5732154 1.7239505 -1.4448365 -2.9693046 2.5479136 -12.538886 -11.968739 -4.849552 9.278625 4.7018957 -1.7250242 -7.239127 2.6538048 1.550364 -4.481854 -1.1882693 -2.0910363 -0.9617928 11.719273 -5.7809963 -1.8432478 -0.5504464 5.813093 6.0005255 5.31097 1.3549273 -3.6235695 -1.0987093 11.118095 -12.861328 9.866858 7.4984307 -7.7786055 4.6336703 1.055742 2.8363602 -11.028846 2.0218682 14.385989 7.510099 2.2781446 -1.5321689 4.1050024 10.245751 -3.4176352 -2.7268453 -2.3791935 5.492706 6.9759693 -6.3834543 -1.5803252 0.53106177 -9.514257 0.86610115 6.019637 -1.6512946 -16.683836 3.2807004 -1.8152485 3.749902 10.42284 -0.8270535 1.399963 -8.911495 -9.463884 0.87541837 -2.248365 -3.841648 6.8356104 -4.9956274 12.988891 7.9094234 -4.3400173 -8.108972 -0.86962306 3.6268892 7.7804775 -2.7076073 -0.8011042 -1.0615003 2.8421428 6.4030414 -4.0854383 5.8121614 1.0149772 -0.23220131 -11.254922 -4.9101677 5.181754 -3.565786 -3.5668318 1.3006946 2.295277 3.469658 3.2304103 -2.2191083 2.5128832 1.6973438 -5.8971267 0.75741434 5.963414 -4.190793 0.6658461 0.781554 5.1219487 -5.507715 4.2892966 6.8289814 3.2985272 -0.09969415 -2.287637 -2.0044456 3.5493455 4.0284567 -0.2740002 3.4455507 0.67830783 -5.322722 4.1154923 4.1312714 1.8515838 2.537959 -3.0538561 -2.567196 6.823422 -10.213758 -6.34133 -0.91191095 -5.373985 -5.8629785 5.4471884 -3.2399945 0.3218095 -5.2534738 6.1513414 6.7598963 4.3569045 -0.33190775 -2.0529337 3.2075763 -4.0846863 2.8037274 -2.6374831 -4.5330343 -1.2677975 -10.153116 -7.9478464 0.746017 2.4419332 -2.3125074 4.350504 0.8809216 -3.770516 -1.6695508 2.6177895 8.244858 5.7338862 3.35025 -4.4945917 -0.09795368 4.1996393 -8.856873 -0.9235904 -4.4040117 -3.6395915 -7.603319 -4.0147552 3.4134326 -10.505759 -1.035963 -3.1818721 1.9517388 1.6810994 6.99795 2.68288 -6.4354014 1.5845727 10.367256 12.339977 -5.5010734 4.3742275 5.544112 -0.3277478 -2.1012192 -16.252329 -6.3243737 -9.041627 9.31838 7.9554124 -8.907301 1.0088298 -2.6292462 9.613382 0.28106397 0.36682186 -0.00038303062 11.564892 -2.7478762 2.90668 -9.251136 1.0074897 -5.744901 1.9096295 8.621638	Alpha-peltatin is an organic heterotetracyclic compound that is 4'-demethylpodophyllotoxin which is substituted by a hydroxy group at position 10 but which is lacking the hydroxy group at position 9. It is found as a glucoside in the rhizomes of Podophyllum peltatum. It has a role as a metabolite and an antineoplastic agent. It is a furonaphthodioxole, a gamma-lactone, an organic heterotetracyclic compound, a lignan and a member of phenols.
50909824	4.563322 7.6707006 -3.2216756 -0.35142064 -5.1406393 -13.160138 -9.2152195 -0.026780998 8.194188 8.459568 3.1446843 -2.133322 -8.169503 13.842682 2.3240874 0.6512535 12.81588 -1.9378504 -22.784779 8.345626 -5.8714495 -17.161068 -16.964388 0.12170476 -14.513197 3.4183147 -3.0515332 13.491181 2.0046358 -8.385681 6.9332223 -3.874627 3.4687085 10.992937 22.472837 -5.17834 -2.4510596 11.186385 -5.892856 -5.7179694 -12.646066 7.8435345 8.890177 -1.873877 -3.3147774 -9.450432 1.5334543 -0.8550503 -2.2436442 13.768525 7.6654735 -10.698029 10.936897 -1.1112726 10.383449 6.685849 -6.252864 9.877507 -5.985801 0.75009125 10.463911 -8.880879 -3.8755448 21.3405 -5.0166116 -4.624876 7.027518 9.986863 6.4005575 -11.97708 -6.297116 4.471685 -9.1883 3.3531044 7.1773977 -2.989153 -10.490047 14.743084 1.6005714 7.403092 -13.520998 -2.7547503 2.439826 9.180828 1.5319319 -9.412056 7.678 -6.621637 14.708718 -7.178378 -0.36240777 2.2538757 -2.9983408 1.3183255 -10.005024 2.350922 0.18014622 -0.059961513 -0.1151135 -7.4353995 7.5247903 -9.017447 -13.419177 -2.4035416 15.325661 9.863214 -2.547977 -9.601421 -5.951931 7.429347 -4.6087484 4.1072216 5.787488 -2.3784828 18.724472 -10.899112 -3.6324568 2.1849122 14.672455 7.486768 3.197596 5.6216073 -9.682179 -2.8697948 12.4995775 -23.680176 19.645695 6.165108 -11.782402 9.678953 -1.6708567 4.819706 -16.780722 14.505516 22.689003 3.3226109 7.770466 2.6902194 11.182979 13.813483 0.85481644 -2.5260134 1.4826986 5.3132534 6.060499 -3.5882168 -9.334566 16.288435 -14.305268 -1.1511234 0.8529212 2.3935559 -9.696151 3.3139057 1.855128 -0.08986294 14.201676 8.362478 12.768353 -7.3491964 -18.016352 -0.63574445 -8.513704 -3.9685197 -3.6668978 -2.5770483 24.795593 12.128181 -14.264508 -4.2782736 3.7576365 10.071146 4.0301843 -0.72274286 -7.138189 -2.051393 4.7725735 11.078823 -1.9209414 3.7130208 -10.385564 3.080501 -14.470088 0.85182965 5.427743 -2.7130558 -0.87328136 -5.0936127 3.3380349 -0.15228584 10.784996 3.433937 0.22926368 1.511938 4.60681 4.4702463 6.291459 -0.9732146 5.398141 5.258474 2.7165244 3.4441593 3.8619442 17.119576 9.111288 0.9375049 3.3086913 -3.6951442 -0.14303336 5.4888062 4.3833246 -7.9109383 -8.581635 -12.572131 -2.1861908 6.7953935 4.8929944 -4.9046745 0.2502567 -3.5471978 2.4793797 -8.89711 -2.542463 3.248464 -4.8572626 -9.122581 -12.576747 -0.90868074 2.0012512 4.502446 0.40754095 -3.3108337 7.2572923 4.998945 0.20270641 3.8775957 8.3583 3.199965 -12.841171 -10.008039 -4.1654296 -6.8273335 -11.117702 3.1739564 3.4611483 -2.3180974 3.7696056 -1.5787475 -6.7594724 -12.181979 12.075849 2.6214473 -3.3813725 7.0477376 5.3773537 10.320995 6.8817296 -12.268269 -6.1717024 0.38680187 -13.514537 1.0506723 -4.339361 -0.10781134 -6.187952 -7.575624 2.0432127 -4.5752997 11.40117 1.7352384 -1.5107994 -3.9173453 1.1067929 1.5419141 16.706282 5.528483 0.9969144 -1.6398691 -6.467013 2.0675704 -10.091248 -5.9269614 0.55394495 7.92836 1.4000115 -13.394727 -18.357235 -6.9249234 13.485927 3.9492388 3.0487607 -8.176379 21.921715 -1.5537187 -1.4561327 -19.063623 1.2795023 -7.040417 1.5155642 8.815178	Ciguatoxin IJKLM cyclic acetal is a polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten. It is a polycyclic ether and a cyclic acetal.
189003	-2.4098363 1.2036163 -1.7039241 -1.2796599 1.44273 -6.496441 -2.26488 1.4494476 -0.63025284 1.3465778 4.6865015 -4.4603977 -0.17187071 4.632699 4.8236217 -0.799727 1.0970794 0.061265945 -6.9775023 2.9970777 -3.9182065 -2.9706745 1.0835145 -3.2321203 1.6038938 -1.2838562 -0.10673313 3.5768914 -3.3229506 -1.0048555 -1.7653015 -0.32804114 1.2701849 3.8526967 -0.4698066 3.129141 -0.08329337 2.1553674 0.041089028 -1.5485618 -1.3001434 0.36303583 1.4701947 -1.0724286 -1.506969 -0.5437113 5.353606 -2.2772245 -0.54741585 5.7822814 2.589622 1.9798253 2.7920628 2.2807603 -1.756574 2.8882256 -5.305093 -0.31604934 -2.132335 -1.5100174 0.2210842 -0.9595187 -0.23549426 -0.15490058 -2.7682998 -0.25912222 0.90123636 1.1149241 -0.7599369 2.787394 3.038978 -1.0933533 0.40421414 0.6909093 -1.7715143 -3.448417 -4.079801 5.400862 5.4907646 4.761893 2.318213 -2.851893 -0.55609 0.52879363 -0.15915704 -1.2469827 -1.746621 -0.041354015 4.868567 -1.1096789 -0.034805782 -3.8433676 -1.849708 1.1309122 1.2455916 1.4397955 3.1858983 -1.1162599 -3.8013654 1.2819393 -2.12151 -2.1619182 -5.3650913 0.0670584 3.0230021 0.24535082 -2.2311025 -2.0792375 1.7838973 -0.6437599 -5.9573464 -1.0147641 0.03854853 -1.7980568 3.421064 -1.4916587 1.884584 0.28174585 -0.65085024 5.7643795 2.5215716 0.15447703 -4.1555457 -3.7337449 4.549086 -1.8801568 3.1907065 1.3642358 -1.5501932 1.5975721 1.4463383 -0.28668812 -3.166718 0.3437754 3.9323494 2.350559 0.82564974 -3.4690366 2.2834613 3.0436907 -3.0023646 -0.93897367 -0.15785241 1.0321738 6.9305787 -2.5703263 -2.7754757 1.5285933 -2.7057595 0.17900133 5.787849 -3.8461618 -4.249354 0.11119474 -1.9655286 1.6334219 3.3326957 -0.265706 -0.2554716 -2.4544888 -0.33425277 -0.1282621 -2.6260247 0.4270051 3.4979215 -1.8279575 6.270301 1.3269618 -2.3469846 -3.1912296 1.5898057 0.94608974 4.0727196 -1.021713 0.87070507 0.38802657 3.9441323 1.9667467 -2.496238 1.4555749 2.0554807 1.0913521 -4.723202 -0.82517684 2.1173017 0.4428465 -2.2808635 1.5891604 -0.07612676 0.8998784 4.006731 1.2949461 1.9947464 1.0083046 -3.5158706 -1.1493971 3.6202652 -0.7990724 -1.3284103 -1.6980084 -0.23489511 -7.1749005 3.284407 2.8931923 0.10626813 0.9288222 -0.52572775 -0.5263208 3.5434446 3.2531507 -1.9498433 3.719988 -0.6204977 0.70806277 2.5616043 0.2776329 -0.7018472 0.87633723 -1.4625874 -2.75401 -0.37388563 -3.9331157 -3.7293255 0.22842896 -2.5178607 -2.3757534 3.0293496 0.6083173 1.9408969 -1.6357976 1.9027451 5.961534 0.95005745 -0.1413606 -2.0776064 0.28277904 -0.35222825 0.8858249 -1.5634154 -1.8991175 0.28407592 -2.5813541 -2.2065356 0.5032472 -0.41508177 -0.7664782 2.922028 -1.8633235 -1.6173878 0.78402543 0.2692541 4.4853153 1.7123631 0.8410697 -3.3053508 -0.76588047 0.92004013 -3.1231618 0.23700193 -2.1603315 0.5659867 -2.9617789 -1.2513645 2.4557261 -3.389655 -1.677141 0.26523447 1.763931 0.13273141 3.6663554 1.8187864 -1.6676489 -0.3664121 6.6393743 5.5021505 -1.5696753 2.0746098 1.6717869 2.6943944 -1.2631053 -5.106161 -3.5948694 -1.9566802 4.175026 5.4863267 -4.326918 3.5084393 -0.69389176 5.203329 1.169222 2.7459507 -1.423164 4.2765756 -1.1206213 0.14652064 -2.172121 1.2719997 -0.88942176 3.4258032 1.6337607	3,4-dihydroxybenzenesulfonic acid is a benzene ring substituted with a sulphonic acid group at position C-1, and hydroxy groups at C-3 and C-4. It has a role as a metabolite. It is a conjugate acid of a 3,4-dihydroxybenzenesulfonate.
24771814	5.104965 1.4478912 -2.1059828 -1.3685282 -4.1853957 -0.05161719 -5.368444 1.6616585 1.2131186 7.7980723 3.5934217 -2.4437852 0.033309966 11.17267 3.6730862 -0.44457024 11.213595 -1.4983062 -5.231834 2.8546414 -3.8642974 -7.3084345 -5.1594114 -2.0458286 -5.8013287 0.54721504 0.8925649 11.67401 -2.207519 -4.317076 0.79286665 1.327604 0.33741352 5.8035994 5.8611836 0.9227657 2.6833704 2.2954638 -5.95472 0.6812973 -2.940042 2.8291295 11.103146 -1.5862877 -0.9934953 -2.499618 4.7348666 -3.0057573 -0.87728745 3.2104397 4.7889323 -4.7286253 5.410421 -0.72894096 1.5013877 7.2600827 0.7308376 2.3893945 -0.792278 -0.6680962 7.103277 -5.37545 -1.9907774 7.7044854 -1.8521181 -3.8105345 1.1859092 3.087823 0.31253278 -0.68098927 -2.7214441 2.8356264 -4.6062913 -0.456492 3.3933003 -1.5926446 -0.5482665 5.1618233 4.4770327 2.6271164 -1.3748442 0.47030395 2.262172 5.256847 1.623282 -4.018635 2.8631883 -3.9362051 7.993389 -3.5165534 0.08695081 -1.1787815 -0.2975514 1.7481463 -0.75418127 4.431275 0.21747717 3.7407866 -3.4461336 -0.593367 -0.6064851 -6.6311784 -2.875156 0.8510814 4.0938873 2.4451993 -4.8755636 -3.5526385 0.0021843016 4.8759465 -5.93961 1.3519224 -0.71809936 -2.2305672 2.580257 -3.164274 0.36467633 -1.7372262 3.904434 5.5621333 1.6289778 1.2600489 -0.10463311 -1.2498003 3.9757547 -7.8044453 5.729186 1.1416312 -2.015025 7.989379 2.8890548 0.21464284 -6.087965 0.26402926 5.966894 2.9309797 1.6145105 3.549283 4.6738772 6.248123 -5.2344847 -1.0228865 0.10498893 3.1461985 2.060593 -6.502579 -4.0057054 3.177486 -5.3154206 1.3624879 -2.2238464 -4.871171 -6.402851 3.3662143 1.6998014 -1.9015642 1.2528758 3.4740446 3.6593728 -3.1434376 -2.1795259 1.9940741 -4.5878644 -3.4120102 -7.214585 0.8669864 4.0800776 3.1146288 -3.4368494 -3.8089447 1.862972 3.846747 0.41413015 1.2096283 -0.045107268 -2.719894 -1.231076 6.5957327 -0.9606485 3.2733464 1.8704336 1.8505865 -3.3478734 -1.4758842 2.6664114 -1.9204283 -4.614057 2.406889 -0.044695407 1.7149842 4.1417084 2.5420253 1.975069 -3.030533 2.783258 2.2367342 1.844154 -3.2363076 1.1572366 3.2384162 2.3220236 -3.030865 4.058192 5.3051157 -1.1514821 3.6239734 1.9897301 -2.1803722 2.737743 3.956871 2.6554544 1.8151431 -3.7556596 -2.2742136 1.0383847 2.5485318 -0.011390975 -0.2652645 -0.5979558 0.41257474 4.848891 -4.4776254 -2.214482 -1.4747143 -0.6865723 -6.890684 -0.36630535 0.75426483 2.3058424 1.4189405 0.22418843 1.3274623 4.494534 -3.3596992 2.2711513 2.6973152 1.8466697 0.7894849 1.3834466 -6.508614 -2.2830124 0.054663584 -2.456654 0.30136827 -3.3421 0.5889877 0.88339216 3.630793 -2.1124907 -3.9378333 0.7385559 5.602443 1.4639804 0.7761012 -1.7137587 4.0429616 3.784841 -3.113831 1.5293053 -0.2901456 -4.6140184 3.1892235 -5.5398927 -1.381266 -5.2116485 -3.476479 2.0646584 -0.7213044 2.6189492 0.61108464 0.93762517 -1.1546919 -1.6390743 7.2186627 2.982595 -6.165471 -1.7713768 3.2638505 -1.574443 -3.704365 -9.72797 -1.0425773 -3.371322 0.57954454 1.1708525 -5.8060145 -6.924014 -0.21646899 6.142698 3.675204 3.8044257 0.9136399 10.061091 1.1486087 -3.599314 -9.083636 1.9625127 1.0504386 0.6013744 4.0132785	2-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol is a tertiary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
119058174	3.722137 8.395198 3.568876 -9.004478 3.4080415 -9.457493 -0.38278735 9.249899 -6.3810616 8.737011 10.6148205 -8.731322 3.1985948 -4.2150016 -0.70895606 -8.204402 2.6060243 3.7686064 -16.973562 4.4557595 -12.366814 -11.627795 -4.932214 -19.372591 -7.443454 10.665218 7.1079 13.051269 -9.749025 -8.802327 -1.5073309 -5.712729 0.8408461 14.185629 8.714835 10.688257 -1.526703 18.36318 -3.419901 12.584748 -6.4050503 -7.8348374 -1.1224678 -4.5628695 -16.128477 -0.23977488 2.1435287 1.635927 -3.4230006 8.555998 12.962966 5.2505817 8.839484 8.649609 10.970153 -5.6803813 5.4638762 0.21359737 0.040749326 -7.5903835 1.6507285 -13.593214 6.973934 17.101236 3.9604263 -0.7779678 2.7627144 -0.53391814 3.8181312 0.86829376 -0.68409526 4.0311522 -11.522404 8.754079 -1.043612 0.7022424 -6.31377 3.5599751 2.9752247 2.5489442 -9.510964 -5.6850576 -1.6244109 8.768684 4.566449 -3.0228071 4.7427883 5.371214 15.17331 -5.8629904 -0.17171209 6.291916 7.0781603 4.5467553 -0.65117383 -0.32846576 7.3794584 -0.4327736 6.689164 9.293854 8.042721 9.004686 -4.9849467 -1.7782482 -9.361615 2.6768072 -1.4848788 2.3076427 5.984572 16.993738 -11.643066 0.28479803 -12.555233 -0.9815819 2.1937256 -1.1526716 -2.0228715 3.3775058 4.7503495 12.742762 12.9457655 2.0935216 -11.64426 -1.6585268 4.7236366 -17.671333 13.287399 12.937611 0.5594547 13.800825 15.909691 -6.537853 -8.913717 9.922235 11.59453 -3.082248 4.1532516 3.7249825 21.43233 4.1591973 -6.9902644 -1.529675 2.1448064 11.517264 18.089863 -23.051361 -6.9519916 15.806419 -14.033181 3.5200672 6.876868 -0.71864176 -10.48973 6.131823 -8.0441675 3.9697034 10.027542 15.24157 20.134214 -6.2517953 -14.234793 2.6405163 -10.793821 -11.067043 9.561082 -1.3970642 11.648849 12.3265295 -12.240165 4.5274234 4.2108355 14.195178 1.1629064 0.14413428 -1.345798 -4.013603 23.039206 10.984701 -15.077819 -14.726339 5.7112093 -2.0183299 -7.6186566 3.7252617 10.780283 6.2093043 -3.551682 -0.27579618 5.9476867 9.070982 5.832821 15.781214 -0.057799384 -3.7551932 -1.7999628 4.8366523 4.134821 6.575639 3.7670927 0.2636323 -10.9723 -5.9263916 7.0474987 8.234669 -1.7102374 -5.645695 2.3117979 1.9930574 4.5071836 4.7042985 -0.8860006 1.2727377 5.4347506 -9.271341 3.673081 3.2451024 -12.707302 1.327752 12.733504 -0.74876106 -3.0101435 8.356544 -7.0870624 7.695961 -20.91003 -0.5244616 -5.5863 5.29405 -6.6544614 6.4916606 0.13450342 6.1406956 -10.364581 -7.1741557 1.2310066 1.7342705 14.450138 -1.0195327 -2.4914966 0.11117353 3.61136 2.3436916 3.9287019 -4.706748 6.7713633 1.1893018 3.5062828 -5.2835045 -5.632047 6.7026534 12.43492 2.338517 -0.2888671 1.830828 -3.0138712 -1.5363791 9.848864 -10.878997 -5.474258 -4.3285627 2.2006838 -9.442919 -4.561082 -6.9153876 7.370991 -0.69239724 7.017082 -4.4369464 12.810603 -8.085487 -4.526127 -2.0866735 7.745866 4.1662164 6.7581973 8.879477 -8.085374 -7.5023384 4.9203143 -4.35145 -6.182797 -1.095802 -6.666046 -1.0351224 13.258851 2.411941 1.271099 -0.0669657 10.034676 3.3642201 15.089493 0.27321333 10.432592 -0.6076348 2.7099683 -14.570548 5.7721324 4.9274883 8.694353 7.4495955	S-hexadecanoyl-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of hexadecanoic acid. It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a S-hexadecanoyl-4'-phosphopantetheine(2-).
50909833	0.58823615 9.807027 0.29065555 -4.7586274 -0.2456949 -11.186343 -1.8057106 6.1501822 -2.1877778 2.9330828 6.5793858 -9.774102 -0.5253319 0.41507787 -1.5409274 -2.4509525 -1.100193 -0.002083391 -14.2258625 6.5714207 -9.3013 -9.437476 -6.0835624 -8.839333 -5.6573853 6.017669 2.755633 5.514647 -4.770234 -8.150983 -0.19212642 -3.2853522 0.37495953 6.669327 6.4626603 6.803401 -1.9571837 8.880271 -3.2003753 6.1852536 -5.9955263 -1.5100191 -2.980043 -3.0681489 -9.154054 2.3963132 0.820092 2.1013234 -3.831208 5.7304916 7.61052 2.4430838 2.2815268 4.5307136 6.9696665 -2.0445187 2.864371 2.2767794 -2.5157228 -4.9503093 -0.39352527 -7.7639112 7.808929 10.106151 -1.9052948 1.6982225 4.0879636 1.3075804 0.16163887 2.2111669 2.4218664 6.0546083 -7.315652 3.202537 -2.936299 0.058885828 -5.2238593 2.9337442 1.3858961 5.5748463 -6.285322 -5.489979 -1.1347116 4.1156197 1.7224092 -5.335619 4.592942 5.0681305 9.757036 -1.4513273 -1.2489115 -1.7310265 2.0215967 2.4215553 0.08608575 4.078058 3.651409 -2.0090404 -0.77572393 3.0915313 6.7892847 4.0865026 -6.9274693 -5.2301583 -2.1049225 -3.894548 -2.893249 3.6334279 1.2046626 4.9735823 -4.573279 -4.2680826 -6.2706923 0.12634444 4.4767323 -2.3872557 -1.7274263 2.5358188 3.7663364 7.1615014 5.323521 2.9236815 -11.557467 -0.13615912 2.185858 -6.489442 8.947736 10.735157 -2.7520602 4.001497 8.473936 1.9155096 -6.095826 5.472282 10.535045 -3.0788848 0.77605706 0.30566883 14.801284 0.61368775 -2.7432375 -0.9626137 0.6568227 6.765619 11.544313 -12.758876 -3.1149774 8.669172 -5.7042117 2.423114 4.927614 0.28497714 -9.152363 2.054718 -0.25695994 4.1166844 10.116353 8.523444 9.204 -2.7410424 -7.96201 0.95305294 -5.770524 -5.650109 4.02374 -3.5355568 11.878472 2.396356 -4.4212785 2.1151962 0.39060944 7.2535143 3.9038007 -2.4352133 -3.212986 -0.93399906 15.072025 8.598568 -6.6562204 -10.68649 1.1077176 -2.2004175 -7.884812 1.8147322 7.0370874 3.7565062 0.8934592 -1.6200898 5.559493 4.0935707 5.0831585 9.277153 2.0981848 -4.123117 -0.94229186 4.0974665 3.45404 3.202249 -0.9912961 -3.2322273 -6.5316086 -0.7022213 5.592017 3.798651 4.1539454 -1.5460403 0.5259803 1.9610192 4.594772 3.919608 3.829234 -0.4302406 -0.045770265 -1.114093 0.5845895 3.0120535 -6.2528486 1.4520328 8.918595 -1.9979084 -3.7381864 2.4634032 -2.5641248 5.6493535 -11.044188 -1.582211 -5.3300076 3.4295993 -6.1674366 5.42679 -0.24546653 4.9762206 -5.8283167 -1.5096858 2.5851996 -2.6582866 5.8428874 -1.2084863 -3.4624376 -2.7188907 0.702433 0.023844361 1.2362983 -1.6891706 7.1596837 -1.1568962 -3.11581 -3.0858436 -1.6759514 3.2274797 7.542738 2.5194838 -0.5736016 4.7287383 -1.925926 -0.66080344 4.310969 -7.4981976 -1.2985324 1.9313426 2.1668923 -6.5193195 -0.3086657 -1.9861814 3.5914629 0.4174317 5.787632 -0.6119012 6.3431206 -6.7399426 -0.59131116 0.72952604 0.6078516 -1.1627188 9.733978 7.4657044 -3.133366 -7.11099 0.9253293 -0.32022876 -1.6081955 -2.2229908 -1.6684252 0.5753475 10.043966 -3.0613458 -0.06421434 1.2424302 6.4393992 0.32104897 8.1385 -3.559809 7.4452066 -6.1940894 -0.8922877 -8.363167 -1.8086877 2.0776746 6.46769 5.37401	Fructoselysine 6-phosphate is an L-lysine derivative having a 6-phosphofructosyl group attached to the side-chain amino group. It has a role as an Escherichia coli metabolite. It is a L-lysine derivative, an amino sugar phosphate and a non-proteinogenic L-alpha-amino acid. It derives from a keto-D-fructose. It is a conjugate acid of a fructoselysine 6-phosphate(1-).
53388302	2.5577745 2.6017194 -1.7941473 -1.0867319 -5.012326 -1.196658 -2.0993142 -0.27423206 2.966496 4.059193 6.7904596 -5.0592723 -1.5776837 7.955657 1.1836177 -1.681898 9.78956 -0.2342935 -8.308286 2.553562 -0.47352058 -9.879202 -6.9107184 2.159082 -5.4404135 0.13213679 -1.270155 8.736438 0.27478278 -5.0181575 2.8710058 -1.6185253 0.0027728975 4.9008565 7.4176 0.1361286 -0.68673694 3.12756 -2.858042 -1.7084838 -4.402888 3.6049664 8.8145075 -3.8955169 -1.3424302 -2.5160437 1.0493917 -1.1482639 -2.155999 1.5988715 5.6270714 -4.1850038 3.2297652 1.6466333 0.21563958 8.220493 -3.2562604 4.5715814 -1.3016906 -0.36893517 6.0559845 -4.46265 -3.4306278 11.00204 -3.2795963 -1.7598286 5.290326 5.026603 1.2852969 -1.7213732 -5.1841474 -1.6237838 -4.77525 -0.8073001 4.311587 -1.5265124 -0.3035184 10.406596 3.441275 4.840763 -2.0376854 -1.3521153 1.6409239 6.925999 1.1113491 -4.327315 2.2659626 -4.5182853 8.8529415 -3.9580781 3.2168865 -0.94422865 -3.846751 -0.1653607 -3.630186 4.413609 1.1773453 3.8846564 -3.7927265 -1.6930219 1.2424103 -7.721287 -5.493003 0.52994454 6.4183874 4.486094 -2.08464 -6.3222294 -2.7253435 5.4165483 -4.9642167 3.8918722 1.5158714 -2.6884913 7.349147 -2.5585759 -1.278834 -2.7239132 4.705441 6.404323 0.2853203 1.9814584 -3.6201468 -0.9438468 6.5926137 -8.67061 6.575506 2.5344949 -1.0754497 6.366613 -0.14076127 0.84009355 -6.44335 2.040186 9.317334 3.776225 3.990655 2.169664 6.4570556 5.9348364 -1.3133214 -0.75610614 0.2347473 2.7268445 1.3490933 -4.0143657 -5.8590713 3.6833124 -3.371966 -4.1471987 -2.6453984 -1.0655125 -6.9941344 2.3259945 2.5352747 -1.2292652 3.8134968 1.7163869 3.2302928 -4.4894943 -2.5181377 1.8817956 -3.953139 -2.0199096 -5.405747 0.49627027 10.364308 3.4524608 -6.446432 -5.389498 1.3445772 5.541131 1.6327382 -0.5425699 -4.3286223 -2.0586889 -0.68957525 3.8192136 -1.2562032 3.7079353 -4.723324 2.0544121 -7.8549824 -0.66312605 2.194999 0.4716092 -4.1666355 3.5562117 2.1326518 -0.3188714 4.437515 2.26871 1.8914986 -2.9241118 4.213543 -0.21164063 6.5986032 -1.285743 1.3996762 2.7920136 1.256909 0.6147799 2.0527122 7.9394684 2.600262 2.6387794 4.772566 -1.9196157 2.941571 3.3795865 2.1189852 -0.7726782 -1.9536287 -6.3735304 2.852549 1.2999982 1.0116072 -1.44733 -0.6214807 3.9578238 4.114262 -6.5767307 -3.8438034 -0.7862924 -0.8996522 -6.2512484 -0.27459428 0.14544399 1.7043805 2.937605 0.52183896 1.1753451 3.6356308 -1.4676024 0.4736426 1.1946257 0.67459434 0.326615 -2.6586514 -7.399263 -3.5130904 -3.0062242 -7.318326 2.2215116 -3.2875812 -3.341874 -0.30015814 3.3292923 -4.9422855 -5.195733 3.4366696 2.0373192 -1.2697177 2.1735837 -1.0770189 5.4711123 3.6181543 -2.6111367 0.9929637 -0.87953305 -6.252311 -1.2545629 -3.7819245 1.6023644 -3.4852946 -3.935919 0.868607 -0.3508587 3.870796 -0.84793234 1.820681 -2.9577136 -2.0979717 7.2782993 5.333927 -0.98526573 -0.9504007 4.647096 -3.0849774 -3.3277597 -10.725132 -2.7870884 -2.0588572 4.4280267 1.7749196 -3.8386118 -8.703297 0.8876802 8.099267 3.36467 4.044915 -2.6248739 11.318284 2.8322065 -2.6073709 -10.082819 2.899049 -3.2177448 0.7055313 6.294493	Asperaculin A is a sesquiterpene lactone isolated from Aspergillus aculeatus. It has a role as an Aspergillus metabolite. It is a sesquiterpene lactone, a tertiary alcohol and an organic heterotetracyclic compound.
152914	-0.116335556 3.9083636 -3.9516292 -5.7969427 0.418949 -8.170538 -3.7678716 2.892173 -5.501149 3.4041915 3.4124446 -10.989383 0.25529516 -2.780903 -2.7112265 -3.8199909 -0.8208387 -2.7166576 -9.962127 3.040611 -5.8023453 -3.0245047 -2.816525 -6.157733 -2.3974216 1.3535753 1.3742583 4.551258 -4.9769382 -6.4399986 0.555332 -1.723685 -0.707626 5.668837 3.8831906 1.9301164 -4.4918265 3.2576358 0.2824039 6.719562 -3.0253413 -0.6640282 -3.3684475 -0.56058824 -9.693943 -1.4873428 -1.2957597 0.99346125 -3.0107634 5.06586 3.6775556 1.7203206 0.17300116 3.2163157 3.30092 -0.622366 1.4160876 -0.2641002 -1.9644876 -4.213217 0.14438915 -5.6818204 6.3711395 5.9124126 -4.010705 4.5132976 5.2235136 4.142223 -1.5827823 1.4146823 2.4635234 4.9275355 -8.643864 -0.11754984 -3.7916021 -1.5012273 -3.0840075 0.3724774 1.9568679 8.2217 -6.722705 -2.8040035 -5.3817077 7.037499 3.60969 -4.021511 0.32625163 3.6681824 6.8825274 -0.51752174 -1.9486135 1.2720069 -2.3853657 2.777073 -1.7880461 1.5467842 -0.573726 -1.9960831 -2.3492742 3.8591483 3.5993328 2.5271163 -3.68853 -2.3757539 0.80256766 -2.5801332 -0.26142573 1.0382679 -1.6764128 4.0549316 -4.730381 -1.7145157 -6.090885 1.4639096 2.0833697 -2.559806 3.3003192 3.3139365 1.8638884 5.7136974 2.1326199 -0.17556529 -4.318268 0.706609 0.54079974 -5.465193 8.076999 9.633755 0.5153296 0.8434419 10.453677 -1.2562451 -3.4784966 5.7121744 3.185963 -4.0749173 -2.428656 1.099488 10.448351 -0.8230718 -2.2558706 -2.6374073 1.3945066 3.9430614 8.241247 -8.63867 -3.6125226 6.345136 -6.9594316 -0.15411346 2.0510414 -1.0201942 -3.2788117 2.7710907 -0.03633832 0.096517265 5.080513 5.254793 5.985738 -2.0652652 -6.5662313 -0.035251994 -2.0787466 -5.5782437 2.8374486 -4.662688 9.62194 3.479066 -2.3601048 -1.0629687 -3.2919657 5.323617 1.615488 1.3802361 -0.6224967 -3.8087833 9.712833 6.7189765 -9.549827 -12.575245 4.7185354 -1.7966635 -4.7053657 -0.04616046 6.132452 4.06791 -2.5553658 -0.6577116 5.1500673 6.399326 8.074842 7.130349 1.6868213 -3.627889 -4.0472174 1.8268541 2.8084612 3.0811834 3.044334 -1.3810163 -4.960642 -4.194615 0.88568753 4.118505 -0.13774529 -2.529279 4.1733236 2.3649175 4.800003 3.0725906 0.19910178 0.7890236 0.5120935 -2.420862 1.7024983 2.8652332 -4.325114 -0.40378076 4.288623 0.30446303 -1.0939347 0.14718755 -3.2599404 3.1808686 -10.660946 2.0711052 -4.092381 -0.9035194 -7.5340405 5.595258 -0.6613977 2.4789882 -6.7993793 -2.3871448 2.6644928 3.424062 4.772167 -1.1770132 -0.14223143 -1.2964793 1.4278046 1.586902 0.7997766 -0.101053715 1.1067281 -2.7833633 0.21667129 -1.2978816 -1.825773 3.1621237 6.1599054 0.9572951 -2.4229107 5.003187 -1.5683341 2.7338207 4.846369 -4.8640976 1.0252048 0.2909506 2.0845475 -4.9661508 -1.6129576 -1.1965387 3.5525455 1.5194769 2.9735055 4.3155274 4.717312 -1.9020845 -4.4788675 -1.2593725 2.0890656 2.8075807 3.8316946 -0.15008982 0.060988177 1.5173899 -0.36476249 -1.3779261 -4.929862 -2.4194283 -0.4347747 0.39480814 6.771254 -1.3171327 1.0588264 0.7501519 2.0717468 -1.3146412 7.854807 -1.8608584 3.825383 -3.5755634 -1.3161409 -6.6759887 1.5875403 1.7771788 3.1764135 3.8887444	Leu-Arg is a dipeptide composed of L-leucine and L-arginine joined by peptide linkages. It has a role as a metabolite. It derives from a L-leucine and a L-arginine.
560437	-0.50894195 1.1655551 -0.7820227 -2.3593473 -1.4650011 -2.8974426 -0.86470515 -0.11015913 -2.6455867 0.4004437 2.5316398 -4.20577 1.043313 -0.04922217 -0.38372183 -1.0882677 -0.65835893 -1.3673414 -3.5335693 2.0691965 -3.677804 -2.623236 -0.8208432 -2.823133 -2.3087347 0.24824625 1.3665788 2.4127092 -1.271733 -2.5549746 1.2386562 -2.4588454 -1.4004055 3.8446884 2.5219705 2.5508838 -1.2801106 1.782002 0.2779329 2.7107422 -0.8171545 -0.09993143 -1.6090357 -1.1538044 -2.3766816 -1.4954057 0.76159173 0.5061839 -0.050181523 4.4006515 2.6848118 0.95848775 0.2873975 2.2307959 1.778912 0.1372383 1.9573386 1.5720689 -0.8628811 -1.5899689 -0.5232867 -2.9447641 2.7000036 4.262611 -1.2969815 1.2865515 3.0559893 1.4277294 -0.034388766 0.11225267 -0.5760963 2.2408686 -3.3691852 -1.0790163 -0.71077275 -0.21868087 -2.2801204 1.0110542 0.39664358 2.745946 -2.2560375 0.46658367 -1.3661088 4.0890293 1.6535189 -2.6309311 -0.2875317 0.26219386 4.401467 0.00727129 -0.5835158 -0.15893048 -0.66754365 1.6096178 -0.005351141 3.041205 -0.07627929 1.463532 -1.3436491 0.4263965 0.9737536 -0.5278204 -1.7424188 -1.0674684 -0.15540266 -0.8882961 -2.109034 0.2526041 -1.3976653 2.4197145 -1.707537 -3.237842 -3.5673318 -0.3425231 0.37651193 -0.95836097 1.0347415 3.594651 1.1238313 2.6129553 1.1268042 0.73670185 -1.0946895 0.15448378 1.8153348 -2.668934 4.787568 3.5179203 -0.45862255 0.7677461 4.240802 0.27833825 -3.2796862 2.759974 1.987521 -0.8746113 -0.8569915 0.43945172 5.54868 -0.10798475 -1.9673165 -1.3458445 -1.0460665 1.4817072 2.8031847 -4.888166 -1.0037748 1.2299309 -1.677062 0.30443236 -1.4824249 -0.6146344 -4.0566406 2.0879178 1.2448713 -1.6869259 2.2175756 1.5209404 2.8609586 -1.4611028 -2.997053 0.3455955 -1.5746206 -2.845379 0.93164545 -1.3608242 3.8421373 2.8773482 -2.3557014 -0.222361 -0.79835707 3.499587 0.6370667 1.6127492 -1.781476 -1.4253222 4.0661225 4.997507 -4.2112517 -5.40585 1.9522088 -0.29115865 -1.6569266 1.9859987 3.083117 0.5232264 -1.6188838 1.2219673 1.6128896 2.9636588 2.2961576 2.4790149 0.34996974 -1.950192 1.0970281 -0.96323836 1.7260389 1.2866522 1.0189714 -0.6017278 -0.22819589 0.029220864 1.4723959 2.5402737 -1.6176164 -0.6497523 1.7332555 1.0156288 1.6202786 1.6095784 0.8330555 -0.5616117 0.8041959 0.19946276 1.5393244 1.9566398 -2.5183141 -0.6113128 0.9358935 -0.15760826 -0.40265277 -0.2748134 -2.068285 1.2643597 -4.573638 0.44824505 -0.7129335 1.5830724 -2.4499812 2.4080522 0.1971901 1.6936786 -2.5191028 -1.809127 2.775043 0.9822096 1.1347617 -0.30373394 -0.8695444 -0.09425601 -0.71876144 1.7667456 2.0421178 -0.54793084 0.5159944 -1.207655 -0.57004756 -1.4553694 -2.6149132 0.110998444 2.0075886 1.1001711 -0.32980165 1.2077633 -1.2322532 -0.7767845 1.1831124 -0.14999929 0.26278993 0.72095287 0.7601068 -0.9950979 -1.5248892 -0.4492756 0.104853794 1.6915063 1.5167238 0.57756543 2.8434746 -0.8011297 0.34042728 -2.0234728 -0.12872611 0.2786788 2.4790785 -1.6759928 0.17773189 0.40798408 0.59707177 -0.9362324 -2.7973537 0.6498505 0.12132727 2.877059 3.8887262 0.4056322 0.2721631 0.6027894 1.5420454 -0.48128018 4.4759855 -0.7364973 2.4985232 -3.4370651 -2.1297429 -3.9873233 -1.6519284 -0.15074971 0.40874928 1.4417465	N-methylisoleucine is an isoleucine derivative that is isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group. It is an isoleucine derivative and a N-methyl-amino acid.
45105202	5.370921 8.948229 1.507874 -6.305198 -3.6330898 -6.505706 -7.225182 1.075009 -12.238666 9.20162 15.843487 -6.6028123 7.3137236 2.4431272 3.0309143 -5.1232667 7.955081 6.176276 -13.422207 4.5515866 0.040906303 -2.8738623 0.33905795 -9.354509 -6.892564 4.631843 4.765917 13.577369 -5.509401 -7.527131 -1.3732082 -5.703058 -4.3640156 4.9677796 15.693261 8.830382 1.2132574 8.184461 1.7092946 6.5122013 2.670848 -7.820459 -1.7912747 -1.357558 -8.095061 4.789832 0.040741228 0.79695797 -4.41156 2.588082 9.398192 6.7345166 6.420929 6.865282 1.4594804 -4.677556 -3.6513858 1.5482706 1.5035715 -4.9190116 1.2172723 -8.41792 -1.8928423 11.88933 1.5242512 1.8225641 3.4431388 0.94201106 6.2876253 -12.059207 7.1154876 -1.2805858 -5.2046003 0.09585746 -1.2757503 2.6820803 -5.649754 8.99329 5.165496 4.2972927 -3.630842 0.7627796 2.491111 12.687916 2.9392982 -1.336188 -5.3391685 -1.7394423 10.381558 -8.576031 2.788135 3.4172826 9.297952 -1.5652995 -3.4215178 -0.61428237 -1.4521704 0.15036277 -0.98066115 3.0207283 4.343241 -0.44554937 -6.2559867 -1.8417976 -7.5989356 6.3604665 -1.977311 0.13630688 4.9483933 6.855043 -4.3995543 -0.016857162 -13.297127 -6.935665 -1.7849835 2.477402 -8.97321 10.056924 6.158888 10.058817 14.055888 -1.4689344 6.744311 0.7352478 10.948065 -19.721746 10.672993 13.901127 -6.3018036 11.076899 9.663693 -7.9129596 -5.863987 3.1009881 8.554251 -5.014028 3.4884017 -0.7756231 13.070319 6.2468767 -1.3182801 0.33526453 3.857916 5.3285403 8.7356615 -16.967192 -4.9011593 9.73303 -6.970174 -2.4208922 -2.6525753 -2.8614528 -11.043055 2.2960556 -0.3961156 -0.044534296 -1.4457905 8.612374 15.020243 -4.073878 -12.599205 8.0093565 0.51806885 -4.7848425 10.295838 0.4614292 2.4929154 12.434519 -4.039745 4.6755743 -1.3690293 8.609627 -0.047876067 5.3478723 -0.64944935 3.631532 12.65681 3.0453985 -5.6654544 -3.3166993 2.4076917 1.8742317 -6.7456784 -0.6977345 7.43862 2.1143684 -6.737588 -1.8423454 2.5106416 6.4990025 3.2849019 10.930009 3.1269248 -2.89952 4.278906 7.716349 9.863706 3.061407 6.9963846 3.1555178 0.8807193 2.6181643 1.8513696 -0.5934335 2.7333465 -5.598879 2.0759091 -6.7933226 4.7477884 -3.5456266 -3.14112 4.5993633 9.488695 -9.659627 7.1227603 -5.1245203 1.932102 -9.671364 6.0488763 -3.9275193 -3.5980563 12.670559 -7.986616 4.0496607 -15.809848 6.9657955 -8.657775 -1.0793753 -4.7144403 5.235042 6.518598 2.333399 -0.15384385 -6.143713 2.8822334 -0.5055345 8.513773 -5.082539 -9.216125 -9.0542345 -3.9065757 -1.2971374 0.9805593 -2.8931508 -1.6088578 5.055523 -3.612466 1.3610008 -4.9836707 12.605489 10.082284 2.9069207 -1.730757 1.4655943 4.207129 -6.6796727 11.768105 -1.1552585 -9.750716 -7.6721764 5.535219 -6.627678 -5.586727 -4.539913 0.27792427 3.3424618 10.30872 -3.4569807 8.87604 -3.0545084 -5.986989 -1.8798258 1.1178533 3.6076388 -3.551865 12.932573 -0.71080434 4.02093 7.131034 -5.421967 -9.524826 9.834998 -3.5196393 3.1281693 6.278772 8.770368 1.9651675 -4.6400423 7.509873 8.423596 5.113525 1.4958096 3.5967965 -0.8675976 3.623553 0.035478488 1.9813088 1.9358319 1.9360855 2.396016	(4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid is an oxodocosahexaenoic acid that is (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid in which the oxo group is located at position 13. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an oxodocosahexaenoic acid and an enone. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoate.
42626459	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Molybdenum-95 is the stable isotope of molybdenum with relative atomic mass 94.905842, 15.9 atom percent natural abundance and nuclear spin 5/2.
57339295	4.46618 6.8957148 3.6182938 -7.244603 2.3176012 -7.865379 -3.268755 7.5351872 -4.7869167 4.3894625 8.779791 -10.123788 -0.44786587 -2.069732 -2.1140137 -4.906699 -4.027511 4.9194098 -10.295658 0.20887777 -9.588322 -5.9930315 -3.0577075 -12.777403 -4.480501 8.921761 0.34804448 7.557027 -6.2446494 -6.426585 0.49794248 -5.9808574 -1.7497835 6.21362 8.627477 6.327915 -4.630275 13.976944 -3.546178 6.141407 -4.7909527 -10.214776 -1.8213081 -3.506766 -10.085593 1.8896586 -0.5516691 2.8668263 -1.9214748 5.793593 10.671416 2.34489 7.1126213 5.8038864 6.600237 -7.968471 2.850379 -1.975411 -2.2664423 -3.90212 -0.8629032 -11.756655 2.9159465 13.064073 6.544654 1.0208453 0.3954416 -2.1694515 3.500932 -2.4376373 -0.5644997 -0.48086998 -5.7091856 5.473094 -2.8162959 1.3814228 -3.1006086 5.6801395 1.1379929 2.1219125 -6.762922 -3.602131 0.5523874 5.6431456 1.6089679 -1.9541485 7.9135923 5.0116453 12.508459 -3.7103803 2.0713358 5.277234 5.3064027 -3.0367126 -1.1519668 1.6736618 3.530184 -0.1528126 5.5993176 7.2997584 7.336357 6.5996566 -5.845899 -1.951183 -9.036714 2.6035511 1.3867372 1.9700198 4.438086 9.48798 -6.321328 2.7328644 -7.707306 -0.62996435 5.441251 -0.38114977 -2.5462165 1.7145969 8.271521 8.639901 13.722636 4.176568 -12.484125 -0.021096703 3.7939124 -14.395894 8.684617 12.8599825 1.4052013 5.9840903 11.592654 -5.270629 -5.228734 4.8495717 7.992177 -2.4099061 6.8035884 2.067963 14.828854 -1.4931252 -5.9480457 0.4231892 0.8311312 6.706755 12.736908 -15.098434 -2.7694354 13.031141 -7.74929 2.1870017 4.419252 1.6383927 -9.507581 1.1012425 -3.6794798 4.5767636 7.239659 12.17573 14.16213 -0.022730473 -9.026934 3.37319 -7.2345376 -8.188676 7.8487434 -0.57939464 7.1946683 7.483796 -6.8341737 8.057579 4.934157 11.314025 -0.5004611 -1.8576398 -3.300201 -1.7035254 15.699671 6.224963 -8.6645775 -14.732477 0.22832422 2.5143354 -5.521066 0.7045544 6.6584315 3.3451886 -0.3129568 0.1860752 7.1970115 9.396347 2.4326015 15.169904 -3.4649506 -1.014791 -2.8961558 2.0217416 0.72215545 6.0914774 2.8107145 1.1713105 -8.70175 -0.83373445 5.2631936 4.9113417 3.819079 -6.0303607 0.2929041 0.87053645 1.9369581 2.6913917 -3.2449527 -2.3049076 3.605427 -7.596035 -2.1670005 -0.45282304 -6.360229 0.30509537 11.11648 -3.6010044 -4.384768 3.9462266 -4.157131 4.8096194 -17.732819 -0.5923078 -5.440493 -0.6655683 -7.6404243 8.173732 -1.2836263 4.090103 -5.4796677 -3.3456082 2.7165618 -2.0530853 12.197075 -0.6570739 -3.7219915 1.1352203 0.5146644 -3.0937958 3.4328 -4.606651 7.0036106 3.6606064 0.36992177 -1.8416986 -3.365961 7.3913403 6.1097307 -0.8257219 0.216798 3.1403103 1.5264444 -2.347517 4.7060556 -10.004799 -6.0356426 -2.9122822 2.7080054 -4.345721 0.85958636 -4.9382706 7.303726 -0.37175632 1.1123862 -6.6968184 9.246176 -3.7695994 -4.1838965 -2.3636663 1.5012007 -0.5832298 4.887545 11.620906 -2.7534323 -7.5180326 6.5220366 -2.9441986 -2.132844 -3.1108315 -5.5644813 -2.4142976 10.756816 2.0017345 0.7342884 -0.78939575 6.600337 5.060921 9.843476 3.2210724 6.5489755 -3.1696017 3.5152595 -8.186281 2.1832867 1.1025429 5.429427 6.448164	C20 sphinganine 1-phosphate(1-) is the organophosphate oxoanion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of C20 sphinganine 1-phosphate. It is a conjugate base of a C20 sphinganine 1-phosphate.
499	0.5787702 2.4915597 -2.342088 0.17956035 -1.8839134 -2.5121388 -0.58067036 -0.26534986 0.21286078 0.17142649 -0.742385 -1.3398143 -0.4274511 1.2137786 -1.4572878 0.3414947 1.7294912 1.030768 -1.525404 2.2330897 -2.4371653 -1.2904938 -1.5325305 -1.5621402 -1.5570941 0.4928195 -0.408676 1.9741997 -0.9429046 -0.55555177 -0.653714 0.34569758 1.7621467 2.8552878 2.5758483 1.1881046 -1.0335203 -0.23500994 -0.034154356 1.3708662 -0.95848024 1.1941224 0.46563143 -0.03893785 -1.1933398 -0.8428996 0.62073463 0.4508373 -0.9796032 0.7237057 1.1389031 -0.3545918 0.25873908 1.4638108 0.47264615 1.3220654 0.21067333 0.19235179 -0.8912826 -0.15385166 0.29299933 -0.3323858 0.05920192 1.4329692 -2.0718088 0.80877006 1.3291547 2.6693163 0.28563252 -0.12756565 0.3518437 2.6073399 -1.2591662 -2.32649 1.2048458 -3.357676 -2.2749705 2.4743314 2.1772332 2.5418537 -0.7520746 -2.9450622 -0.08671721 3.1438608 1.6684549 -1.7325631 0.31224877 0.20794946 3.3473125 -1.9973907 0.10085222 -0.8966158 -1.4357233 2.0039117 -2.0282052 1.9226569 -0.5312216 -0.6447637 -1.3751163 -0.76752424 0.26148862 -2.8704236 -3.0554562 -0.8297894 2.880544 -0.31040853 -1.9489932 -1.7424879 -1.6644808 3.0033596 -1.4536784 -1.2705333 -0.14825001 0.13759634 2.0079224 -1.7664573 0.74889594 0.19902939 1.8032333 2.0698452 0.47374374 -0.17704123 -2.7610478 -1.7988334 2.7706969 -2.658392 4.770169 1.8561145 -0.6043385 2.9716628 2.069814 -0.15123548 -3.2175431 1.8259622 4.8677635 0.93489075 2.5048919 1.368182 3.5867927 2.6389713 -0.7825247 -1.2864578 0.30633754 3.0455024 1.9286624 -1.2525206 -1.889709 2.8400254 -1.103447 0.2590474 -0.05427894 -0.28244418 -3.2302177 -0.28213125 0.5412664 -0.9626177 4.022864 0.5903054 1.8544337 -2.0627384 -2.955924 0.90379614 -3.8141024 -0.68477106 -1.1902182 -2.7172747 4.442527 1.5417448 -1.4595929 -1.6756083 -1.3442273 0.92120147 1.7844007 -0.37670147 -0.55171764 -1.2371267 0.97771317 3.3899765 -0.7504485 1.29262 0.6203272 0.18306462 -2.937692 -0.5437505 2.0798028 -1.2975382 -0.33517125 0.74291015 1.227438 0.35444358 3.8453293 2.4585795 2.809059 -1.3336182 -1.7148974 1.0453387 2.546391 0.31754714 -0.376907 -0.35082626 -0.32577673 -1.5354989 2.0519555 3.273366 0.38526568 1.7509309 1.4986453 -0.3737147 0.33371747 1.9251313 1.5763934 0.7101755 0.5963995 -0.21784902 3.368976 1.0397208 -0.7565695 -2.2058244 -0.65800214 0.53452665 1.7338457 -2.2923007 -1.6251197 0.052660402 -1.7245257 -2.2668438 -0.006960407 -0.25101036 -1.4995402 -0.42503983 -0.60381484 0.21057373 0.7288226 -0.17231204 0.51937085 0.8790644 1.2329283 0.2536728 0.7021366 -0.92596555 -0.71198046 -2.5997236 -2.2187734 0.92488253 -1.324095 -2.145659 1.4763831 1.0859128 -0.37161395 -0.7360753 3.3216934 1.0481929 -1.2977289 1.1003249 -0.85481006 1.9307766 2.852139 -2.2393405 0.55132544 -0.6200755 -2.0152528 -1.1873147 -2.472814 0.7061627 -2.99005 -1.4690259 0.67888063 -0.07182115 2.190197 0.20448086 -0.5101665 0.48988554 0.031610727 2.4603102 1.5553924 -0.83829117 -0.271221 -1.041298 -2.0125072 -2.3001838 -3.6225328 -1.4261643 -0.019168913 0.42553243 1.1171387 -3.1625316 -2.0412314 0.5141241 2.695633 0.4480452 1.4060662 -2.5714207 3.2461908 -0.8525873 -0.6439754 -2.9909432 0.92909974 -1.8742744 1.0265946 1.6514212	5-oxoproline is an oxoproline having the oxo group placed at the 5-position. It is an intermediate metabolite in the glutathione cycle. It has a role as a human metabolite. It is a pyrrolidinemonocarboxylic acid, a member of pyrrolidin-2-ones and an oxoproline. It is a conjugate acid of a 5-oxoprolinate.
12310130	5.5307913 4.3400435 -0.40641612 -2.3591352 -5.946271 -6.765701 -2.029023 -2.4096084 5.1559286 4.7693863 5.772088 -4.7240844 -3.5668564 7.60026 1.0259944 0.35372925 14.077072 -1.1486082 -9.492901 4.4437113 -2.1333246 -11.972929 -7.3085413 1.2507485 -6.6234674 0.74726975 -0.37251717 10.567916 0.2591297 -4.8453407 1.8530079 0.572429 -0.12986724 7.359743 10.397787 -0.8436346 -1.940104 5.337678 -2.7359476 0.043127835 -6.6701026 4.6462173 11.395889 -3.8215702 -1.5085149 -2.083903 -0.24327645 0.07507096 -3.3685918 2.7543752 6.8161125 -4.3837833 3.5846841 1.270067 2.3004754 11.231676 -2.9473715 7.8007727 -1.374612 -1.2620224 8.788484 -7.0346074 -3.6184497 13.987966 -5.0840945 -3.4207287 4.791592 5.4222455 2.0431714 -2.2921126 -5.7054877 0.9895551 -8.020521 -1.0504475 3.9659884 -4.682698 -1.7235003 10.0441885 4.0405335 6.2829647 -3.0662193 -2.9504967 -0.8462937 9.762864 2.2626946 -7.1345544 3.4183803 -3.0724092 9.505678 -3.3546863 5.1607876 -1.6318138 -5.629059 2.0291734 -4.4720206 4.6795783 1.3611453 2.8554258 -5.475163 -2.62657 3.774681 -8.942464 -8.592089 1.1179774 8.451681 5.804399 -5.3960466 -7.4042144 -5.1900916 8.513417 -7.051215 5.332464 6.1388435 -1.1897924 9.630422 -5.5370483 -0.75048584 -1.3635564 6.986906 7.3621697 1.9625816 2.4028294 -5.3611317 -2.3393638 8.989401 -10.574265 9.573912 3.6143615 -4.305297 8.131571 -0.014473857 2.0363307 -9.927504 4.5317674 13.326458 4.108254 5.346062 2.7517571 9.62788 6.9587803 -3.0649781 -1.5181689 1.0269984 3.0857959 2.699357 -5.422109 -8.283667 6.0611696 -3.5417993 -2.5016031 -3.3824954 -0.13750169 -6.3485956 3.0164068 4.3304696 0.1839639 6.405127 3.5481288 5.783289 -4.176057 -6.844926 0.78755355 -4.749063 -2.2036717 -9.614655 -1.3639874 15.121095 3.632328 -8.435554 -6.0300837 0.66622096 6.543951 3.0431924 -0.45635486 -4.306307 -2.2038095 0.7054219 6.4296584 -1.9435886 4.187512 -5.571708 3.1235244 -9.386496 -0.20550162 3.4473417 -0.11495801 -4.8525834 1.7138637 4.1339703 0.87552994 8.051891 4.159154 4.060771 -4.6634946 4.298479 1.3108975 9.013267 -0.55369043 1.8741916 3.5766869 1.9749765 2.4037173 3.393538 9.89285 4.194255 2.8138049 6.427318 -0.41275775 3.5709317 6.136648 1.1736988 -1.3033836 -4.9699917 -7.8058925 4.1061373 2.5933108 -0.37191784 -3.0576453 0.84969115 3.0629199 3.968337 -6.7456384 -3.7305915 0.8831316 -0.055153802 -8.968726 -3.0433798 1.5026153 1.8220055 6.021674 0.94458264 1.3787951 2.8031933 -0.5706557 0.033830546 3.4991515 2.581404 0.41455364 -4.3112636 -8.676997 -4.3226194 -1.4358742 -7.614653 3.172762 -4.880218 -4.5039463 -1.2536675 4.1031203 -4.3401265 -7.0709524 3.4687371 0.63497853 -4.4225183 3.2630863 1.0888091 8.987751 5.115229 -3.7396705 1.9816011 0.92152214 -8.279973 -1.173866 -2.9950113 0.6781498 -3.5501738 -6.0247416 2.986738 -1.4057908 4.9978857 -3.4787726 1.5071934 -1.6506857 -2.53397 9.196461 6.8913827 1.5974731 -2.4859731 1.8061614 -4.482209 -4.4000835 -10.317534 -3.7488968 -0.71176445 1.7874526 -0.57784325 -6.0937696 -11.071563 -0.5376697 8.936877 3.4432333 5.9363046 -5.126517 14.718 3.343472 -4.364867 -13.256966 3.6540132 -4.2869563 4.7379665 7.3712616	Gibberellin A2 is a C19-gibberellin, initially identified in Gibberella fujikuroi; it differs from gibberellin A1 in the absence of an OH group at C-7 and the substitution of the methylidene grouping at C-8 by alpha-OH and beta-Me groups (gibbane numberings). It is a C19-gibberellin, a lactone and a gibberellin monocarboxylic acid.
56927973	6.182583 5.8613935 -3.0296514 -5.159462 -7.1005473 -5.974483 -4.7454348 -0.61643434 0.36579975 9.598485 8.714212 -9.686925 -0.9851603 12.585308 3.3939278 -0.7135608 11.968253 -3.5434194 -10.44852 4.3352637 -6.0742674 -10.939293 -9.17932 -3.1050603 -9.680984 2.099255 1.3596289 19.769165 -1.305704 -7.3586283 1.6264759 2.201918 -1.6087382 7.1962276 13.666162 2.0422282 -1.818042 4.550736 -4.4210625 1.1058915 -4.9404945 1.7564882 12.72656 -4.418279 -4.5412455 -2.332893 3.5226297 -0.625089 -2.499398 6.255816 7.612009 -4.377201 5.59575 2.7960885 3.713498 7.813301 0.6973525 6.8476624 -0.63950026 -2.7988863 7.487219 -10.1202545 -2.5011363 13.143652 -5.4185996 -0.23282266 4.5733314 3.0735552 4.0407643 -3.977537 -3.4572992 3.0264857 -10.2257805 -2.0036116 3.9267328 -5.233582 -2.849151 12.434534 5.686261 3.4762483 -5.1963224 -2.0601897 -2.7901907 9.491971 5.3867207 -7.435655 3.8783922 -5.5498486 14.868637 -4.754204 4.040456 -2.7275448 -2.1406572 2.422918 -2.0288248 6.424005 0.28960425 3.064363 -5.0957403 -2.582947 2.995933 -11.006253 -9.504471 -0.0066102818 4.0536027 5.9227824 -9.263775 -7.425103 -3.9367967 9.61527 -9.106424 4.469894 0.57600397 -1.3650445 6.13892 -7.2227564 -1.977909 0.33113647 7.891494 11.947256 4.451148 4.7654867 -1.3047891 -1.479152 8.110001 -13.917361 11.763239 7.247466 -5.659559 9.724943 4.7054887 1.9750009 -13.66132 3.1017945 11.199395 3.0970232 3.624405 5.500108 15.755005 9.527799 -9.693089 0.4494654 0.051120967 7.397015 2.07705 -12.039813 -8.172036 5.887802 -6.7822914 0.013493001 -7.4734473 -3.566277 -11.082976 5.8390436 7.326249 -3.3493328 6.651795 6.962259 10.502897 -4.9615755 -8.689853 3.0664654 -6.5552306 -7.018692 -12.716633 -1.9143028 9.397629 3.9600008 -5.8892765 -2.5468054 0.47444266 8.1368265 1.1186265 3.0733137 -5.196203 -4.813889 1.8776093 11.701632 -5.1397543 -0.3810668 -2.2757568 5.397414 -9.249522 0.12653238 6.9615808 2.0735202 -4.950042 1.7445607 3.0730822 4.0832295 8.517777 9.08577 7.704108 -8.742077 3.2163048 2.112392 10.149577 0.28238884 3.5805018 4.5091352 2.9945855 2.3542078 7.4119024 9.817864 3.1406143 4.4307556 6.272659 -2.2335067 2.9670663 6.2230196 -0.6413308 -0.91399133 -6.260486 -8.127268 4.4897304 2.2199407 1.1420373 -4.5328517 2.385559 2.5214093 5.65766 -3.5132055 -6.967125 1.8463538 -2.4580572 -6.7490907 -4.005149 3.0332742 -1.0271871 7.574397 0.37689626 0.078899875 3.0458803 -3.9330971 4.3209114 3.0450354 4.5829363 -0.69024754 -2.6718714 -11.515104 -7.000623 0.37774086 -5.208236 2.065538 -6.917949 0.048462257 -0.8744347 5.782488 -5.071871 -3.5810602 3.7751493 1.8311899 -2.061494 3.0274374 -0.45296514 7.8960752 6.5085454 -4.3046937 1.449537 1.3721497 -8.566867 -0.5839101 -6.312443 1.3039078 -5.5811677 -1.9679928 3.8383417 -0.09562892 7.4006143 -2.1665595 -1.8990679 -3.211532 -3.5109255 11.5509205 7.8199396 -0.25489157 -2.5589113 0.67248935 -1.6119311 -7.545255 -14.468258 -0.029116482 -0.5236511 -0.17121966 2.3027349 -7.8774643 -11.923954 -1.3441309 12.72504 5.704892 7.2430177 -1.4327924 14.641221 1.3464451 -5.625696 -15.95781 1.3036406 -2.671757 2.7353115 7.3272767	4-carboxy-4-methylzymosterol is a steroid acid, the 4-carboxy-4-methyl derivative of zymosterol. It is a 3beta-hydroxy steroid, a steroid acid and a monocarboxylic acid. It derives from a zymosterol.
20822574	-1.3162445 2.2754025 -1.0184518 -1.3638858 1.8959587 -5.5058274 -3.2843094 1.8437545 -2.0227277 1.4385366 4.0289702 -4.301868 0.24410978 4.8457885 3.2310796 -2.8089752 -0.03771808 -0.25156218 -6.3651853 3.33868 -4.5636597 -1.7703395 -0.2027356 -4.396899 0.050529227 -1.1479439 -0.63809824 4.018014 -4.1491246 -1.3041505 -1.2452449 -0.4984467 0.3498024 2.9300275 -0.03486839 3.256708 0.018703043 2.9740229 -0.4140192 -0.79057264 -1.0947843 1.0718119 1.995503 -0.9065872 -2.2176418 -2.040627 4.6280675 -2.620294 -0.59416914 4.2570667 3.1256769 1.7863178 3.3913863 2.941802 -1.4149383 0.70318407 -3.4217079 -1.9870086 -2.7191913 -0.9427568 -0.3030394 -0.8603359 -1.4055167 1.3593926 -1.5996931 1.4212722 -0.3192502 -0.9785905 0.5707741 1.7092052 0.89359474 -0.77976966 0.024672762 0.96155083 -1.530435 -2.0102003 -3.8384938 5.1154428 3.9015582 4.3802648 2.1157937 -2.1611955 0.5107444 0.31242812 -0.7393702 -0.74206144 -0.8436743 0.08261182 4.949489 -1.3415153 -0.5401488 -2.4777017 -1.5283288 0.83722925 1.4747088 0.55699193 3.1870415 -1.1243902 -2.5870616 1.3716259 -2.9780211 -1.0029777 -4.441337 0.0776342 1.6650802 1.5543916 -0.3736248 -3.5735543 1.0144702 1.677607 -5.033884 -1.6621869 -1.7423421 -2.271534 2.8024583 -0.8994726 2.8180425 1.7359539 -0.26856416 4.70233 2.506547 0.060308836 -4.0142107 -2.9497473 5.0571003 -3.855497 4.119379 1.980883 0.47943795 1.3867811 3.6549008 -0.61257106 -2.9818833 2.5091693 2.8575296 1.9429604 1.4079932 -2.6064615 1.7082018 2.5319223 -3.1747365 0.30079323 -0.66354334 0.5607908 7.2513833 -3.2425668 -1.6843303 1.8448509 -2.4391792 1.3974234 5.258905 -3.5875027 -3.221676 -0.9098206 -1.1014879 0.8511202 2.4419816 0.3389349 2.1045177 -2.5830894 -1.2318416 0.32354543 -3.3824677 0.035598505 3.363634 -1.4873538 5.67258 1.6622974 -3.0586185 -1.6631955 2.6121557 1.5051408 3.6355205 -0.2220598 0.53961027 -0.7470983 4.3185096 1.887745 -3.0496087 -0.87594056 2.5155265 3.0776703 -3.435959 -0.26011455 2.7957788 0.98558515 -2.5945542 1.3322754 -0.14167173 0.70783544 4.1494303 0.8196186 1.0668969 0.6099152 -1.6042652 -2.4659762 2.6557739 0.7463547 -0.70073944 -0.74725014 -1.1819086 -6.834113 2.4911282 2.50397 0.7449636 1.8221732 -0.7592522 0.19307606 3.1717901 3.6403904 -2.8152492 2.3629284 0.5708481 0.50148916 2.8335688 1.4064412 -1.8455249 -0.008121252 -1.3073522 -2.2221541 -0.8050084 -4.0455747 -5.043943 0.070945084 -3.6156497 -1.331451 2.9673164 0.88060623 1.3473052 -0.6729553 1.0695573 5.850781 1.2561558 -1.3068023 -1.2054341 0.25068143 1.278468 0.22752135 -1.7857053 -0.46158445 0.25284272 -2.0788388 -0.04756847 0.2217868 -0.93876404 -1.0944397 3.9981449 -1.6122123 -2.7707832 0.6892468 -0.11519389 3.5154116 2.0503001 -0.66629833 -3.2623227 -0.7183186 1.6585124 -3.0382607 0.10548989 -3.236213 0.22691694 -1.4699156 -1.8482112 1.2796321 -2.7394664 -1.8684213 -0.7899026 1.1589988 0.5497425 3.4808285 1.263174 -2.2976475 -0.18474701 5.300665 6.6574683 -1.9749119 1.55051 1.3269403 2.9736538 -1.3297892 -4.6335883 -4.558029 -3.1018403 5.252881 4.760992 -2.897685 4.1231494 -1.0985031 4.907791 0.7718954 3.406637 -0.6880873 5.5016403 -1.6120188 0.6503021 -2.6046438 0.10993316 -0.15391505 2.0932434 2.5864263	4-ethylphenyl sulfate is an aryl sulfate that is 4-ethylphenol in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It is an aryl sulfate and a member of benzenes. It derives from a 4-ethylphenol. It is a tautomer of a 4-ethylphenyl sulfate(1-).
121596249	5.2166867 10.498149 -0.45525056 -3.7695217 -2.5365987 -8.284454 -7.725662 1.7605965 -6.284808 8.068041 8.562151 -3.6884127 0.42443982 5.7489796 1.9618475 -2.3602319 6.4125514 4.1374316 -13.001997 4.930084 -3.9618597 -6.2074704 -4.397585 -6.8618283 -7.8407345 7.5036798 3.6093626 12.510495 -1.4494503 -6.102257 -0.1840682 -7.1091175 -2.444229 6.990028 15.457068 3.5878844 0.1291804 8.327774 -2.7883139 1.7810204 -0.41140288 -4.9514523 2.6138492 0.86242366 -8.616596 -0.97993284 -0.40277088 1.7967857 -1.800438 4.7600145 7.5976877 1.2332542 9.217762 4.0866957 3.9865422 -3.2799222 -1.1735241 1.4555417 -0.94013035 -4.3817377 3.5188553 -8.302515 -1.5221725 11.534949 1.197267 -3.3056326 3.9352598 1.169133 4.8053093 -10.651107 2.7756324 1.9263692 -4.4409575 0.7004479 1.0470428 2.7011528 -5.7573347 7.8719163 2.4092307 1.1811748 -5.080869 -1.0743637 4.081578 8.454023 1.7142496 -2.9156106 0.0011545941 -1.7677542 8.583287 -7.168737 2.512896 3.1200995 6.3775787 -2.9082503 -4.642332 1.7382559 -1.8040849 -0.07923322 0.114965096 -1.1280118 4.597591 -1.6361251 -6.470139 -3.1426733 -0.875191 6.1343794 -2.5274003 -0.20827259 2.274871 6.5729504 -5.687214 -0.97833776 -7.782387 -3.6674194 2.8930206 -0.49311227 -6.8616385 5.4106154 7.657916 7.3705115 10.687631 0.81190926 0.17875913 1.4973156 9.1505575 -17.807545 10.442795 11.077147 -7.7353206 8.441124 7.588599 -3.9604876 -5.5845656 2.8304322 9.921662 -3.3246455 4.658315 1.9530736 10.009116 4.5136104 0.8212597 -0.79252577 3.5844202 7.533322 7.653811 -9.210692 -2.446227 9.407418 -8.442342 -0.9168422 -0.16097501 -1.7019302 -10.936169 1.5010077 -1.0519221 0.10103979 2.5478077 8.966664 11.988214 -4.3809094 -13.341318 4.928309 -1.107634 -5.9230824 4.491418 -0.7352632 5.770786 9.009675 -5.6113334 4.1261606 -1.6262431 7.383949 -0.3512425 1.8924093 -0.8596612 1.0561223 9.175148 5.250273 -2.6861427 -1.8461955 0.5136573 3.3183773 -7.986362 -0.06613812 6.3110166 1.4338346 -3.9221375 -3.8291447 5.256946 6.7930107 4.8018155 8.684068 -0.2739056 -1.908784 1.8048593 7.2383137 6.6358547 3.4971745 5.5718603 2.829275 1.8966495 1.4417788 2.2169137 2.3803687 5.4786997 -3.544616 0.93815434 -7.1761928 2.5170374 -2.678572 0.43381563 0.8132398 3.8365335 -10.083852 2.6207366 -0.78051573 0.9869962 -7.069083 2.998373 -4.5863705 -0.19765577 3.4356196 -3.3173978 4.611321 -12.386356 0.6027081 -9.339011 -0.68794054 -4.311288 5.254676 4.961936 -0.7833405 2.0630548 -2.230599 3.7655988 -0.83653563 10.037378 -2.104153 -7.842559 -7.836687 -1.7086418 -3.4504502 -1.2471867 -3.8244276 2.7911634 2.83077 -2.3950524 -0.66755617 -4.9706516 4.367382 10.623827 3.1099133 -1.8491769 3.8473134 5.501178 -2.5431085 10.499047 -3.5102537 -10.46129 -4.670086 2.934471 -3.779515 -3.2544274 -3.665739 0.39947933 1.3225442 6.4359345 -4.694723 8.457952 -2.4849095 -5.6794124 -0.40399367 1.155261 1.0257187 3.586096 10.627412 1.1325393 -0.40072787 3.031767 -4.9328775 -6.8102636 4.3416586 -1.8156557 2.5395205 5.6825404 2.2825286 -5.1592493 -3.987849 8.221814 5.210781 4.01349 0.42501044 8.925347 -2.7352564 2.2618096 -4.893707 2.4455318 0.16634591 2.87324 2.3845809	Prostaglandin H3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin H3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin H3.
49792024	4.5937743 18.139622 7.339146 -16.031042 6.4661374 -30.711418 -1.8451858 13.241639 -0.60579664 9.740243 10.90655 -24.755861 -7.2488403 0.9185196 -0.33750355 -9.253781 -0.40562868 4.301999 -41.2194 9.498699 -20.336988 -22.257786 -9.258767 -32.795986 -15.489572 20.863653 4.2644005 21.337276 -10.926418 -15.432561 4.419396 -10.423493 0.82462966 20.916964 30.191532 12.598143 -14.752963 38.01533 -5.2924128 16.18751 -16.703913 -17.88847 -5.263637 -4.7940035 -25.77884 0.20813678 -6.3526764 13.386464 -2.762915 32.38648 22.999435 6.4626327 20.380678 12.505538 25.930056 -15.918948 1.8512524 6.277753 -3.0350258 -9.234556 -0.33445278 -31.487476 7.339602 33.052658 7.7622247 1.3849585 1.5622629 0.64630777 3.7733173 -10.432958 -0.5878801 0.3188773 -18.735664 18.320518 -3.93078 -2.685737 -16.164295 21.697914 1.9038618 5.340162 -22.932384 -11.967926 -2.4718187 16.982685 8.196229 -3.688851 19.226562 10.046133 33.34746 -14.740691 5.0533004 10.90841 11.146968 -1.4873308 1.5022557 -4.3791833 11.537175 1.8846397 12.014949 15.26024 21.4987 12.900906 -23.24434 -3.3561702 -8.865952 12.265235 2.5553825 9.147525 9.87519 23.80225 -18.631887 15.929757 -12.674469 -4.149402 17.481733 -11.920178 -7.308688 12.8991585 23.570518 27.43312 33.58654 12.247406 -31.053267 -3.870101 12.33915 -45.985065 28.823666 31.565172 -8.928675 20.176489 25.64409 -9.619645 -18.719501 22.39368 35.258392 -3.2557063 15.923349 1.9361931 41.663574 7.8169556 -21.38569 2.1994812 5.4786763 14.159994 44.003017 -37.515923 -17.379 37.20834 -29.05829 5.5661373 17.905462 3.47115 -23.533836 9.961832 -12.362652 14.026594 30.88599 31.600204 46.877922 -5.3262587 -34.59866 6.113701 -21.846603 -16.298256 21.205603 0.683759 39.66302 23.671509 -18.419538 14.561611 15.610159 31.45158 4.117364 -1.9775679 -8.04614 -1.3083693 41.145325 22.606432 -30.090305 -30.965298 -7.0704336 4.2488275 -18.93964 3.980932 18.043535 6.3533645 2.100723 -7.206421 15.779712 18.750301 11.35844 32.870193 -4.670842 1.9242749 -0.97076666 11.0733185 2.4384189 15.913224 10.207075 3.4879954 -14.021637 -3.6520696 13.802261 18.20413 10.468376 -16.774221 -0.9618338 2.629455 2.5774705 10.597405 -4.2322707 -4.106464 3.9419954 -20.484257 -5.7078776 6.414987 -19.183283 -0.33289844 24.765167 -14.991848 -10.699253 8.013059 -9.585405 17.873318 -41.33734 -6.417709 -19.99059 2.4404767 -10.217111 20.701868 0.34600234 7.0420856 -11.403732 -5.893347 -0.70730877 -0.05394166 34.37948 0.83639324 -19.533005 -1.2885202 -5.0796103 -9.225463 6.6241 -7.1886525 18.686783 9.958264 4.3630204 -13.453131 -9.949485 13.706311 15.44791 0.6357175 -7.4279456 12.665565 8.598999 2.1782248 11.018084 -30.704342 -19.996172 -2.9045117 -3.1624124 -16.432657 1.1151949 -9.932005 15.291412 -3.6559708 8.963938 -10.727803 24.928701 -9.392751 -9.9166155 -6.855889 1.6172425 2.0654244 17.500118 36.6064 -11.628396 -18.246727 21.598745 -3.518707 -7.267974 -7.982036 -7.0184813 -5.0416985 28.864412 0.08840236 -1.6537325 -5.2862797 22.81274 13.998041 20.143698 -1.09659 28.543009 -3.3574555 9.716001 -28.88229 8.775955 -4.0240216 18.055248 14.552418	Man-beta1-2-Ins-1-P-Cer(d20:0/2-OH-26:0) is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d18:0/2-OH-26:0).
5281804	-2.4191124 3.3120337 -1.6549525 -3.2605846 0.7520902 -7.89242 -6.587238 2.955633 -1.4972887 1.3705251 6.8926334 -8.129621 0.39977455 11.090915 6.5977244 -1.3298525 4.7065983 0.5578538 -11.105775 4.981642 -3.954187 -5.2186303 -0.043787003 -6.111825 1.7076126 -1.090821 -1.5049033 7.554841 -3.1081114 -2.9880612 -0.16347557 0.03820333 4.26439 3.2302568 0.7397421 3.83702 0.4858198 2.0827668 0.6550572 -1.7486585 -0.8648331 2.653563 0.14204878 -7.0376263 2.820095 -3.9733467 8.244137 -4.548422 1.0624924 6.272039 6.8102036 -0.33550286 3.2289379 3.825461 -2.1481614 1.6433582 -5.679348 -5.8530965 -4.1209893 -0.7284001 -2.7442784 -1.8584145 -2.7914174 1.2392561 -0.86230534 -0.08399087 0.7925771 1.4250805 -1.1133237 5.074347 2.113154 -0.4028031 -0.15453814 1.7330805 -2.6349473 -4.247044 -7.1071534 10.39623 7.3987403 7.781004 1.4873247 -4.6841006 0.6526623 -0.5046167 0.5922602 -0.7518313 -0.15940478 -2.9968052 9.845879 -4.297985 -2.138615 -7.3515315 -0.5789189 0.044432923 2.5108423 0.6251954 1.6455052 0.46428633 -4.649607 0.46637788 -2.614329 -7.280707 -6.9274573 -2.3261778 6.0521455 2.2141075 0.14085655 -6.6370616 2.356906 -0.70123655 -4.4375 -2.5572076 -3.479302 -1.0465735 7.729956 -4.4989805 2.1884933 -1.3270515 2.3778186 6.854363 3.7885807 -0.44343787 -4.640871 -1.9033307 8.210144 -6.781776 4.949345 5.6431766 -3.6420462 1.6880542 3.485064 1.7483481 -6.6344056 0.86629343 9.423086 5.319934 -2.133151 -4.123174 1.9525667 7.650766 -3.1600814 -1.7117139 -2.2331197 4.8516793 10.215218 -6.576095 -0.8015143 0.18797569 -6.2444715 0.96593094 9.524073 -3.6415625 -13.381046 2.7052824 -3.444115 1.9164302 5.373476 0.7144518 0.36171946 -8.76505 -2.487148 0.16883442 -1.9512652 -3.4406621 9.397961 -3.0361805 10.833051 4.5481977 -2.7903032 -4.412631 0.4385149 1.3874062 6.277512 -2.3513362 1.8982689 -2.5045862 3.978061 0.6153603 -4.515298 2.9693432 5.456027 -1.3289864 -8.580978 -3.4913545 3.5679917 -1.7014991 -5.945762 3.4893014 -1.2891502 0.98280984 5.381674 -2.641679 0.850284 0.22225058 -6.826876 -2.421755 4.160281 -1.8481312 -2.1902099 -1.7722589 1.2884191 -9.034113 1.7151488 3.1842873 -0.32454082 0.7796624 -1.6655761 -1.6740539 5.5045714 2.3621724 -2.277461 6.5717287 0.8135667 0.1923586 4.5995684 1.6914262 -1.4352583 4.5466647 -1.6428529 -4.2467957 2.2387002 -9.13742 -6.203724 -3.2204144 -5.6944084 -0.63357943 8.703494 -3.0712688 1.9623712 -5.3238697 3.1245542 9.593725 2.884649 -3.0595686 -4.4777203 -0.57613665 -3.1321597 1.3580927 0.91819537 -2.767286 0.36916947 -5.998712 -5.169137 0.366188 0.985179 -2.7507854 4.096495 -0.4505542 -3.404317 1.6487521 0.93711346 5.513893 3.9758937 -0.49620977 -3.9673126 -0.51994026 2.7016928 -5.478476 1.3097564 -7.0020285 -1.477034 -5.237347 -5.537127 5.7633867 -7.920799 -0.45813158 -2.1453564 0.77459323 -0.19566293 5.621438 3.3975675 -2.877533 -0.29207486 9.602456 10.613512 -2.5242777 4.4471984 5.038072 2.1053162 -0.61537856 -8.86831 -7.5295486 -5.5507593 7.8240232 4.919581 -5.1140594 3.6350667 -0.29307434 7.8341727 1.6868082 0.28514034 1.626729 8.003841 -2.0022054 2.3473465 -4.852768 2.238983 -1.7379872 1.4703113 5.581377	Prunetin is a hydroxyisoflavone that is genistein in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as a metabolite, an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor, an anti-inflammatory agent and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a genistein. It is a conjugate acid of a prunetin-5-olate.
70698057	4.9099307 6.6654053 -5.732417 -2.3406456 -5.235281 -3.3971434 -9.933125 0.7566131 1.9328691 8.084813 1.7183025 -4.758551 2.2840948 17.084604 3.692327 -0.41352984 8.458243 -2.065819 -7.2852707 7.62286 -4.009648 -7.5718966 -8.275763 -2.9343188 -5.7222943 0.23892017 0.29837978 13.309831 -0.71215934 -4.2585645 1.3931044 -1.7273405 0.6031732 5.9062643 7.7160845 1.3509743 0.7983582 3.9142778 -4.1690755 0.035645664 -2.2883446 4.893287 10.131122 -1.5789295 1.8320222 -7.6242194 3.828074 -5.9070015 -1.2434318 5.0627236 8.059533 -6.3721642 5.078173 0.83648163 3.3911014 3.369012 -1.2958877 -0.2415595 -1.6789421 0.70249486 3.2301214 -5.175651 -5.774999 7.567566 -1.6980448 -0.34679282 -0.032644533 6.594986 0.43262568 -0.48039335 1.3769418 3.4485002 -3.762333 -3.076741 2.5431383 -4.2743654 -5.7102737 8.53746 6.770391 7.6922755 -4.045893 -2.1167986 4.202327 5.978412 2.3110611 -5.1103373 2.5541024 -5.555792 12.672708 -6.192468 -1.2811326 1.43687 0.17444862 2.7184834 -2.8541315 2.9820104 0.91447717 0.6019278 -3.6515489 -2.2331061 0.8746586 -10.166693 -8.773448 -0.8752757 5.778651 1.1629136 -2.2791378 -7.41068 -1.6657009 2.5546741 -3.1446612 0.20422444 -1.9822781 -0.32624787 6.0837784 -3.516808 2.6197393 -1.5554287 6.268899 5.0330644 3.5305238 0.5961362 -1.8198022 -2.877842 5.785185 -10.408767 8.389976 1.2592856 -3.1536481 6.992666 6.6383257 3.2412162 -10.317363 2.8347104 10.307974 3.9392939 2.5884516 4.3539543 6.264033 10.038325 -3.953562 -1.5387075 -4.304646 3.4464657 3.760768 -7.5659785 -2.2044594 3.0770843 -6.5316463 1.5589142 -1.0121856 -3.7412117 -10.904434 3.2449121 2.4664917 -2.3439977 5.776995 4.963612 1.6602552 -4.578715 -5.931017 2.1672907 -4.4677887 -4.5164437 -1.8766452 -2.1391404 4.9104652 3.9046307 -5.876595 -2.9869957 -0.59892625 2.734768 3.1776502 1.9828268 -0.93114567 -2.226004 0.1661257 6.9214115 1.7494612 3.5545502 3.1180806 3.688846 -4.145054 -3.931506 3.5024557 -4.7663336 -8.314291 3.4054801 1.3128136 2.2106404 4.1781363 3.221474 2.0645869 -1.2784525 -2.0811422 -0.6791472 3.8307595 -3.0774105 2.0378978 3.1254365 0.9149893 -6.794985 3.4117098 7.766868 0.9378867 2.4392912 2.9559145 -4.1654677 5.180023 5.785429 1.1579113 2.9276075 -1.6932442 -3.031408 -0.29322645 2.3173544 -0.94696873 -0.32199657 0.5603052 -3.7265344 2.5910087 -4.3874726 -3.1628811 2.0559056 -4.374457 -4.8748364 0.9200343 -0.6128981 0.1434106 -1.000549 2.8229012 3.06299 7.182329 -6.9244823 3.4578853 2.5578358 2.201984 -0.6827899 0.29504073 -6.0548873 -4.365849 -3.724783 -4.0055184 -0.009608239 -3.263205 -2.9812136 2.0564032 1.8315063 -1.7603321 -6.54606 0.31460246 5.4474025 0.5799634 1.271096 1.2643425 3.6511555 5.6061015 -4.5770636 2.2729063 -1.0022318 -5.9374 -0.24127977 -6.8412337 -2.623101 -8.9204235 -2.1941037 1.0474753 -0.79325634 -1.03601 2.4629014 -0.8053287 -0.4102771 -1.8447572 6.8754873 1.8671602 -8.304078 2.9851093 3.4464512 0.77455974 -3.2668312 -11.835094 -2.1144671 -3.170443 4.6974945 2.4693236 -8.280639 -5.5956326 0.5294397 3.9940493 2.2374523 -1.2877787 0.3029385 9.696131 0.032249317 -2.6393816 -10.4755 4.242062 -2.6937964 -3.0596654 7.802994	Rel-(+)-(5R,10R)-5-methoxycembra-1E,3E,7E,11Z,15-pentaen-20,10-olide is a cembrane diterpenoid that is cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide substituted by a methoxy group at position 5. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and an ether.
70678617	7.0133653 21.42151 7.1511865 -6.480719 6.3132253 -29.21698 -3.0766242 15.0243025 10.798641 13.586063 15.7552 -13.580929 -4.7900453 10.0310755 8.002658 -11.906828 6.482475 -4.1048293 -37.171314 14.931999 -21.543884 -21.735611 -21.790668 -15.585789 -20.01783 7.078787 4.2912965 17.302292 -6.9888973 -16.817612 -0.95662266 -2.0057886 3.7468553 17.23779 23.307898 7.1642523 2.7323394 19.85902 1.2014223 3.984466 -16.764473 2.922535 -4.3848352 -7.328259 -16.077684 1.814038 8.494868 1.0573593 -3.8236191 12.471641 23.437347 -3.3414514 15.313953 10.349478 23.20438 -4.4967456 1.3633999 0.004946165 -10.799087 -11.716463 7.0327225 -11.834943 8.5987215 12.72463 -5.990559 -0.84126437 9.175378 2.4551303 4.694567 -0.37470675 0.93800884 9.103501 -21.448326 8.29097 -1.4275559 0.16576585 -23.776024 9.687232 5.0737453 6.1610794 -10.344839 -12.775863 -3.6654055 6.913856 3.8552814 -2.8618145 15.120705 9.075217 15.61935 -8.75979 -5.4353695 -1.5032516 5.3640156 4.254356 -8.560043 -0.8885088 18.29511 -0.8953961 5.3237343 0.83200675 11.897778 7.4934673 -13.967368 -0.96552694 0.5223119 -2.4023676 1.0266318 -2.956645 7.7723613 21.73895 -19.210447 -3.1254752 -9.063919 -2.99883 20.043097 -2.603949 -4.105136 0.25919372 16.502731 13.616027 20.785229 -2.4419723 -27.317081 -1.7742786 12.749358 -28.127287 32.559807 17.00654 -5.2729006 21.902927 10.974918 1.8467476 -20.455797 22.575512 30.310318 3.9637382 9.5482855 -1.0644064 28.917746 19.41954 -2.5512276 -6.870401 4.535778 16.993912 32.425636 -22.492704 -5.8245063 29.73338 -24.322 3.5108063 17.02262 2.998638 -24.388617 2.0753367 -4.650858 6.58859 22.220797 22.028687 26.11634 -11.4804125 -18.071035 2.5818892 -22.199425 -10.193633 9.906136 -13.304421 34.771076 13.102124 -21.248137 -1.9243883 9.240675 14.260454 13.466546 -8.037326 0.3284952 -6.7557425 25.391342 13.448376 2.152108 -5.031131 -2.177497 0.27603415 -9.803184 -3.1433802 10.587215 -1.1872362 -1.4452475 -5.761804 3.7373266 -2.2255394 15.742699 13.122181 3.2626996 -0.5062506 -6.823123 6.614575 2.6174564 -4.600302 -3.2963133 -1.2615299 -8.808439 -11.007037 12.144597 21.648382 3.655646 4.469724 1.8535428 -2.8158832 12.480685 15.976829 3.497051 1.4052999 -3.860673 3.2855308 -2.8370993 13.910766 -3.819483 8.038048 13.593293 -1.2554084 -2.794807 -9.327146 -8.485184 9.135219 -15.559404 -14.141665 -6.414024 0.42736405 3.2718105 -1.4513421 -1.7509139 14.044546 -4.1041355 -5.7047753 1.1371585 2.6380296 20.442373 -5.1345873 -5.4511747 -6.626691 6.7835093 -0.5055697 -1.7116652 -7.8791156 14.8538475 -0.34727475 4.2662516 -8.281918 -3.498172 -2.0820212 13.522073 8.740914 4.3087645 1.037196 -1.093394 11.7165165 3.2519245 -23.108622 -6.1561756 -2.6677902 -3.5972662 -9.188899 -1.6294823 -2.9424536 6.9757643 -5.389604 7.3836823 6.8404408 11.963902 -6.2450614 0.9987176 6.8852363 14.982522 -0.606478 26.881887 8.048924 -0.0007761121 -15.062842 2.6133423 6.1799097 3.5212758 -8.634401 -8.641687 0.5708121 15.647015 -12.4538145 -2.5076568 -8.596302 11.32312 -4.2771034 18.258516 -1.3593047 19.226719 -6.70794 5.34552 -19.661957 -5.35016 7.7224073 8.07587 8.157074	Acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-) is an acyl-CoA oxoanion that is the tetraanion formed from acetyl-2'-(5"-phosphoribosyl)-3'-dephospho-CoA by global deprotonation of the phosphate and diphosphate groups. Major species at pH 7.3. It is a conjugate base of an acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA.
5483847	-3.1510954 5.923463 -2.1397355 -3.7490017 2.1487827 -7.5610566 -7.60599 1.8831825 -1.7119619 -1.211572 5.898823 -6.2804594 0.7056759 7.5139065 1.782715 -0.25218463 0.105847254 -0.8242127 -12.3192215 6.3035426 -7.8292375 -2.409523 -0.12158753 -7.3065195 -3.037182 -1.0499902 -0.72164387 6.9382396 -1.3511157 -3.0106728 0.46175116 -0.42161113 4.2503314 5.601972 0.048906103 4.8604283 3.9873645 2.5376968 0.33471733 -1.1478488 -3.88444 2.601121 -0.7692953 -5.882638 -3.0615995 -5.35558 6.5008173 -4.6010337 0.47960392 3.7188537 6.703835 2.1818871 3.6946745 2.953923 0.40886286 0.29233193 -2.1132743 -3.3074384 -4.981966 -1.9538136 -2.100304 -0.5244169 -0.075564764 3.540297 -1.6286358 2.1214535 2.0800014 -0.5199108 0.8571416 3.6794443 0.39216033 4.5031295 -1.8374968 0.6142249 -4.7493763 -0.36526188 -4.291275 5.897523 6.6544695 6.9426675 2.472303 -3.0329146 0.38386855 -0.75258714 -0.71418357 -2.8935425 -0.21367899 1.08266 9.954941 -1.1934577 -4.9745755 -8.608793 0.3548876 1.9965832 1.3858197 2.081475 1.7107701 -0.15466714 -5.9033036 1.5290606 1.0022819 -2.7426193 -4.8135505 -2.7786932 0.97269493 1.8529543 -0.069217585 -2.568275 -0.7412892 3.3965392 -2.281175 -5.5469184 -3.6938152 -2.5462556 3.2024443 -3.7299063 2.3288088 3.6662238 1.2096219 3.8341863 3.4763172 -3.6882036 -6.374418 -2.14748 6.2521243 -5.4714007 8.76969 5.819978 -0.86578727 -0.01714176 5.6158867 -0.40870896 -9.212212 4.312944 8.500572 4.9768505 -2.2897265 -4.238954 4.4213514 3.872654 -1.7889384 0.32855308 0.0030424073 3.3625758 9.679142 -10.835947 -2.7579117 2.8393068 -6.248565 1.463313 6.527051 -3.7789338 -9.265893 2.4121215 0.7058698 0.0129753575 6.2973857 1.4215621 1.445797 -5.9538727 -1.2540376 -1.0738493 -4.174365 -2.610516 2.9799016 -5.6921926 11.967779 3.619527 -3.3862262 -2.4650376 -0.76199377 -1.3807629 8.072081 -2.529038 3.9503918 -5.9057565 5.5003586 -1.514885 -5.094424 -0.64004606 5.9226127 0.37668198 -4.585171 -1.827671 6.6587257 0.94758224 -7.169832 2.9260905 -0.5071885 0.6281254 10.063777 -0.7851758 0.24155958 -3.9956617 -3.1401715 -4.0668006 1.909815 -1.7764165 -1.0913862 -1.4164424 1.6039608 -5.3351808 2.584309 2.670456 -0.49718365 2.2626479 -1.5849115 -1.0430961 6.3020506 3.0337903 -3.0051663 5.111188 2.093086 3.807945 6.282885 3.4231443 -4.040673 4.1681404 -0.4517584 -1.400178 3.6228516 -9.59221 -8.639946 -1.9404622 -6.961913 -0.05495574 5.05187 -2.7430022 1.9323895 -1.8230687 2.1865587 10.75254 1.1988275 -3.7845721 -1.5227154 1.2224392 -0.5947133 1.9554847 -0.14096773 1.5540135 0.37807822 -3.2212868 -1.3582238 2.149245 0.2534124 -2.0197773 4.357565 0.35899544 -5.338998 0.53604203 1.2299957 5.018579 5.6344256 -1.6361868 -7.3962603 -0.17268673 2.708498 -4.7196426 2.4668972 -3.2878773 -2.5123076 -1.1108551 -3.4310296 3.4510205 -5.942957 -1.5036356 -1.5205257 0.9150771 0.3767437 1.9174024 3.9937525 -3.0662122 1.5612649 7.3327494 13.0188055 -4.638259 2.8460906 3.5334918 -0.16340142 -0.5140872 -7.42954 -6.4974575 -5.2525716 7.0255136 3.905521 -1.4896315 2.7463229 -3.1642582 2.8187535 -1.8406528 3.6201773 1.7471776 6.6283736 -5.341806 1.9953918 -4.834336 -0.4888812 2.802206 0.8823306 3.787177	Clodinafop is an aromatic ether that is (R)-lactic acid in which the hydroxy group at position 2 has been converted to the corresponding p-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenyl ether. It is the parent acid of the herbicide clodinafop-propargyl. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a phenoxy herbicide. It is a monocarboxylic acid, a member of pyridines, an aromatic ether, an organofluorine compound and an organochlorine compound.
5312869	1.2381938 2.9773364 0.19750431 -4.472149 1.2880934 -4.0229506 -1.156323 3.847071 -3.9802356 2.1457567 2.7623389 -6.9698505 -0.108452864 -1.9978648 -1.262661 -2.5904748 -1.0470024 2.3089237 -6.5131054 0.7187378 -4.357919 -3.7056932 0.6458787 -8.768293 -1.5466238 3.9509575 0.8717212 5.2241178 -3.9023914 -4.216571 0.4988107 -3.27845 -1.0044965 4.7557406 3.9333413 4.672534 -3.1649492 8.941544 -1.6945313 5.4804244 -2.5791612 -4.249268 -0.48961756 -1.0406597 -7.0288377 0.12144077 -1.616467 2.2360873 -0.011040259 5.327383 4.1516395 3.0501382 3.353686 3.8192184 2.6825607 -4.01243 2.020549 -0.41439068 0.5919818 -2.6216474 -0.5660201 -8.056868 2.5416648 8.3879175 3.1855083 0.5177974 0.38627738 -1.0921426 1.6132951 -0.6841595 0.41849875 -0.4829995 -3.4998403 3.9268305 -1.6552119 0.1505614 -0.59729254 3.7399044 1.114824 1.3998778 -5.0135984 -1.8125281 0.44416735 4.8537674 1.9982586 -2.086132 2.190748 2.3317778 7.8476686 -2.928625 1.1837659 3.9704208 2.6342733 -0.2604138 0.8556431 0.31041098 0.10580233 -0.72949463 2.6074512 3.8442755 3.5132582 2.6098328 -3.8700542 -1.8349582 -4.742576 3.144557 -0.6502221 2.2392445 1.0784423 5.8573694 -3.4204998 2.6504056 -5.6371303 -1.3094417 0.77552545 -1.2836447 -0.3983227 3.7481694 3.6423655 5.8251743 6.3958054 2.8516073 -5.0173697 -1.0388515 1.4596851 -7.478665 4.791882 7.269558 -0.68089736 2.9306657 7.58461 -3.5382662 -3.562225 2.8896377 4.451729 -2.2709737 2.0017104 2.1467834 10.05799 -0.8150421 -5.0120816 0.21061221 -0.47814426 3.7839863 7.582601 -9.8582 -3.1523428 6.2485027 -4.5349536 1.767984 1.7886403 -0.6643237 -5.5073104 2.3921032 -2.885789 2.2578707 5.08807 6.8977423 9.080353 -0.3015974 -6.842043 1.3289093 -3.3222175 -4.972906 4.337533 -0.30481842 5.703399 5.1946588 -3.143854 4.397325 2.2346199 6.356581 0.2159381 0.85539556 -1.8483382 0.05719576 9.329362 4.355372 -7.7959046 -9.185958 1.2708554 0.019098267 -4.2349386 1.3179024 5.272015 3.2025557 -2.5774953 0.6877351 4.1976733 6.10759 2.6535187 8.480376 -1.9053547 -0.29968083 -0.5767575 1.3708296 1.622688 4.219769 3.3201208 0.41407907 -4.549492 -0.59833276 1.9722488 3.0201302 0.9535622 -4.8210692 0.8973662 -0.030131226 1.0779165 1.5502895 -1.4567093 -0.055288672 3.1223567 -5.3957953 0.7235053 -0.94218886 -5.2682943 -1.9342078 5.534728 -3.0065482 -2.5223253 4.338662 -2.9522815 4.0477223 -12.116041 1.2006359 -3.5968997 1.8043492 -4.597579 4.7772756 0.3442287 1.6296545 -3.5773282 -3.3292925 1.3499624 0.14399114 7.1384916 0.38901207 -3.568231 0.01260262 -0.50290287 -1.5507253 2.1408937 -1.3110484 3.647018 1.2994738 0.98717767 -1.681457 -3.6791239 3.491613 4.951318 0.10215853 -1.5446649 2.164942 -0.006012395 -2.0874078 4.9451895 -4.379862 -4.0514293 -2.133114 1.3240752 -4.3747754 -0.30864057 -2.9312425 3.1636302 0.92462814 1.194117 -4.7048087 5.2418675 -2.284312 -2.5363562 -2.4846272 0.7781608 2.0173829 1.6778235 6.0817547 -3.1319814 -3.0374274 3.6507664 -2.9230208 -4.3821955 -0.318057 -0.52838063 -1.1327004 5.7560997 1.733039 1.1004256 -0.30758178 4.105618 2.3163621 5.791198 0.9101561 4.7421336 -1.7895557 1.0345539 -7.1184916 2.859702 -0.3234346 3.4558127 4.2134724	(S)-3-hydroxytetradecanoic acid is a C14, long-chain hydroxy fatty acid and enantiomer of the biologically active (R)-3-hydroxytetradecanoic acid. It is a 3-hydroxy monocarboxylic acid and a hydroxy fatty acid. It derives from a tetradecanoic acid. It is a conjugate acid of a (S)-3-hydroxytetradecanoate. It is an enantiomer of a (R)-3-hydroxytetradecanoic acid.
53477503	7.356998 12.171392 1.1361867 -5.6027927 -3.183745 -8.936617 -8.120136 2.7549086 -10.647128 9.559432 13.442393 -6.3221936 5.5369883 6.369142 4.5510554 -6.505067 8.897534 5.116235 -18.355757 7.018662 -2.1656306 -6.6938515 -3.527228 -8.097348 -9.439669 4.669374 7.259581 13.677304 -4.3427844 -8.425755 -0.62186766 -3.800746 -4.598979 6.28507 18.515846 7.456455 1.1407773 4.9402237 1.2672051 2.1756465 1.6514254 -3.8951619 0.010326363 0.8839065 -7.1276665 4.782303 -0.7878933 1.664802 -2.7075522 1.9861352 8.165071 5.8914237 5.3996797 5.1322336 0.46595842 -3.9262955 -4.7865405 2.180672 2.5281105 -6.0032034 1.9709086 -7.1058965 -2.2186732 9.804686 1.3886689 0.13673785 4.8263636 0.93231446 6.101494 -12.367493 8.165314 -0.62891096 -6.982551 0.0907563 -0.7535074 1.9985256 -8.103323 9.753993 2.9256673 4.5570745 -4.201001 1.8919858 2.465429 12.033407 2.0763805 -2.3267796 -4.430489 -3.3847227 10.337862 -6.5434833 4.677074 2.8101532 8.52145 -1.9464661 -3.309145 1.6767815 -2.1759791 0.41197583 -1.5490491 1.0491309 5.3050113 -1.6868114 -7.3790855 -2.0908954 -3.0716937 7.5931273 -3.2482965 2.2351909 3.9516172 5.009124 -5.2965236 -1.111408 -11.399775 -7.349749 -0.3300102 -0.20177323 -9.713912 9.143771 6.484599 10.451377 12.597224 -1.062091 5.620634 2.8585126 10.631498 -19.999033 11.685198 11.737745 -7.261966 9.358272 8.784068 -3.951668 -5.9082985 4.3157473 10.512613 -6.6091337 2.7917445 0.40930387 12.6082735 6.2275357 -0.48582727 0.29144704 4.868692 6.47927 9.808577 -14.21448 -4.835959 9.126448 -8.21938 -3.8608043 -2.7789252 -3.0465748 -11.321467 4.2723236 1.8206538 -2.7531905 -1.2823534 9.644316 14.648622 -3.33024 -12.70988 8.907118 1.2848048 -4.8223267 9.67763 0.4036686 5.9184756 12.394928 -3.2321825 3.5074565 -2.415958 11.378018 -0.38148335 3.7516224 -3.7495537 4.469073 13.024517 3.7821 -3.4849834 -1.9145002 1.8880302 2.5505853 -10.44764 -2.0570784 5.6415596 3.1030078 -6.1960483 -4.1826944 2.6978261 5.03139 3.871292 10.833813 3.027332 -3.8748794 6.3842454 8.426297 9.6424675 1.3231415 7.493983 3.6044233 4.7545457 3.0686677 0.57746136 -0.5513343 3.5819662 -4.603301 1.4186437 -9.032623 5.103046 -4.249467 0.27518 4.1886754 7.988089 -8.646244 5.8005695 -3.6360784 3.3859384 -7.791628 5.3480916 -4.2589517 -2.2134411 9.069452 -4.9912925 4.389785 -12.929029 3.9234838 -10.432488 -0.30086312 -2.6484916 6.4147396 5.2246413 2.0715153 3.4579444 -3.3251944 3.2058134 -3.5432541 5.4317026 -5.811413 -8.99773 -13.3069105 -5.6975317 -2.6610548 0.2714124 -5.9148846 0.35685778 7.263295 -5.038764 -0.8670297 -5.1004887 8.860949 9.081374 3.351238 -0.21099731 2.9835072 4.2460933 -5.504731 10.93144 -1.0562823 -11.458327 -6.0265503 4.4142003 -6.9727864 -4.8401833 -4.512998 0.35210657 4.005024 12.880959 -1.9462003 9.075104 -1.6672301 -5.1020694 -2.3091648 0.2588396 0.51859814 0.2306165 13.012425 0.022848755 4.1479673 6.8162465 -4.5002217 -9.321407 8.961255 -3.6292675 4.5944395 6.9231095 5.629646 -1.1097246 -2.2670631 9.808791 8.681245 4.662522 1.1407646 4.6438165 -1.0738066 1.5020046 -0.6518766 0.14340404 3.13861 3.563859 2.346525	7S,8S-epoxy-17R-hydroxydocosahexaenoic acid is a hydroxydocosahexaenoic acid that is (4Z,9E,11E,13Z,15E,19Z)-docosa-4,9,11,13,15,19-hexaenoic acid carrying an epoxy group at position 7S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid, and serves as a precursor to D-resolvins. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and an epoxy fatty acid.
53262726	0.14610668 5.004397 -3.709408 -2.1226544 -0.5989679 -6.655327 -4.1577063 2.1644595 -0.30144894 1.4884064 5.9961567 -5.537356 1.4114621 11.166102 5.4059067 -0.17327768 6.875524 1.0060709 -10.154702 4.491994 -2.525834 -5.3751583 -0.13110813 -4.726673 0.75990796 -0.5801724 0.6687162 9.508309 -1.7839183 -1.9165413 -0.060567424 -1.1997788 4.5225844 4.9395227 1.9169734 3.0809023 1.9883534 1.8500069 -0.5301683 -3.1494763 -1.8017737 1.9004425 1.9111371 -6.5503516 1.0080019 -3.8567827 7.6217403 -4.4558372 1.9044279 5.5292296 5.6524534 -0.49430865 3.4498386 3.722044 -2.1345844 3.0817385 -5.845119 -3.4982193 -3.0004034 -0.4924427 -1.1837856 -1.6091282 -2.9732912 2.6474175 -1.4458663 -1.6913283 0.68538547 4.665855 -1.9479184 3.4872258 2.7677379 0.14697008 -1.1671461 -0.2515102 -0.26517472 -4.9941487 -6.1932964 9.056558 7.7272143 6.861446 1.601089 -3.6882133 0.5968229 0.3280113 -0.33080596 -2.885485 -0.5238465 -5.2628393 8.227772 -3.6046937 -0.9544246 -5.1797285 -0.7325274 0.76060426 0.34180802 2.721644 0.8298062 2.0593793 -5.1208963 -0.4298692 0.25226033 -8.9606085 -7.753412 -1.8929551 5.4161134 2.0283678 -1.3633337 -3.879316 1.9960058 -2.7300792 -3.333669 -2.3073535 -2.2483375 -2.0376356 7.0181103 -5.2130632 1.6691802 -2.2115076 2.2973018 6.7011805 3.5480661 0.8297995 -5.0889482 -2.6936529 8.436906 -7.332612 5.3396025 2.8474486 -3.7641277 3.1442776 2.6189942 1.2111617 -8.257262 -0.5701445 10.522494 5.6079817 -1.3899171 -2.6607037 2.645227 8.689774 -3.3976722 -1.5626708 -1.7461821 5.19399 8.231688 -5.7818766 -2.369432 0.52936864 -6.601528 1.3990701 7.4549694 -3.9936566 -14.709555 3.4708529 -2.5780911 0.68249804 5.5965405 0.71947676 -1.5078657 -8.18159 -3.253477 1.4337096 -1.7712955 -3.390757 4.954785 -1.8730683 10.499191 5.3015003 -2.6966956 -6.098923 -2.423155 1.3197105 6.020361 -1.7096816 0.44303492 -2.3389757 2.581746 1.4425919 -3.3438187 4.3004866 4.748448 -1.9100357 -8.809574 -3.3676858 2.7273335 -2.428387 -5.733585 2.456459 -0.16427124 1.686734 3.638433 0.042788487 0.93495256 -0.2005799 -6.8139977 -0.4892646 4.347613 -3.4368806 -0.67032486 -0.30621135 2.000568 -9.008047 2.9735973 4.336161 -0.63577366 0.17810859 -0.9940663 -2.9202046 5.5019617 1.679564 -0.58266795 6.587216 0.27336693 -1.9008499 3.0409508 0.45174134 -0.40275398 2.44536 -0.40423596 -3.5019965 2.7512841 -8.08734 -4.352292 -0.36231732 -5.6198835 -2.828316 5.440895 -2.2804575 1.6876808 -4.4096017 5.355271 7.4062724 3.9808962 -1.4259896 -3.1045153 -0.37396848 -2.8151426 0.42740303 0.5313639 -4.259127 -0.41672423 -6.6970916 -6.2288313 -0.32812217 1.081839 -1.969188 2.436255 -0.24394694 -1.7913383 0.33849496 1.8126488 7.313872 1.9074394 0.78085566 -2.7330034 -0.12986955 4.014107 -6.5776753 0.28523794 -3.9930713 -1.2073417 -4.8846536 -5.3506184 2.405287 -7.669324 0.16105342 0.5156954 0.70480835 1.0855849 4.838458 3.7701914 -2.4697852 1.302472 9.598912 6.4726906 -2.9787147 4.5360293 5.605508 1.3368175 -1.30918 -10.993412 -6.1197686 -5.236674 6.362002 5.609701 -6.0274215 1.6101502 -0.46819305 8.228875 1.4226633 0.011899784 0.7971832 7.271695 -0.8007876 1.028291 -5.44901 3.9368153 -2.9692955 1.6344424 4.3815885	Pisonivanone is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2' and a methyl group at position 8. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It derives from a (2S)-flavanone.
88098	-0.23110704 1.438339 -0.5698258 -1.8841832 1.1258172 -1.1311147 -0.9337132 1.1328924 -1.6734061 0.5455901 1.5449195 -2.754824 -0.35206163 -0.022928 -0.9307895 -0.37099412 -0.8885458 -1.184975 -3.3353255 0.92112327 -2.7709072 -1.4504036 -1.6858987 -2.4969187 -0.96322274 1.0511137 0.4851126 2.444325 -1.0442599 -1.6931912 1.1698155 -1.0550662 -0.7029357 2.302209 1.7921791 1.6499873 -1.0417577 1.2741505 -0.97945595 1.4104403 -0.18038873 -1.1528322 -1.7068117 -0.9284208 -2.455012 -0.72051126 0.770232 0.6054095 0.5907958 2.8518732 0.5020487 0.50066066 0.43312424 0.87289155 0.47525764 -0.7775218 2.801406 0.2173647 -0.3080173 -2.3236675 -0.830094 -0.9311975 3.5073195 2.3716338 -0.628006 0.18695557 1.6943 1.4739593 -0.67997706 0.49692515 -0.3072033 2.0054195 -3.0420146 -0.17596805 -0.950904 -0.14899887 -1.4953377 1.4280238 1.5526578 2.737569 -2.0173187 0.3166403 -1.2609136 2.3824615 0.8289503 -1.4485505 0.15978599 0.36808437 4.2721567 -0.8064025 -1.7310652 0.098875076 -0.82127225 1.1734475 -0.5864625 1.4809474 -0.25574636 0.85011053 0.23569126 2.3866062 0.71405286 0.2646633 -0.50093555 0.1532489 -0.12819986 -0.8404817 -0.46483263 0.07333733 -0.039806295 1.8698653 -2.2003956 -2.121095 -2.778479 -0.07818509 1.0086135 -1.3506429 0.42104283 1.2604789 -0.5238666 2.2983902 1.0026401 0.64217854 -1.8772887 0.8415578 -0.10917732 -2.3610601 3.08998 2.028745 -0.38407227 1.4748242 3.5722175 -1.2608702 -1.6098872 2.1334746 0.7319596 -0.8980022 -1.3151684 0.6440647 3.8308306 0.85588515 -1.2240654 -0.8604629 -0.5342653 1.4418085 1.5785987 -4.013637 -1.6629298 2.898353 -3.39815 0.6699257 0.7099848 0.008483842 -1.625215 2.1729252 -0.85956454 -0.33198035 2.0820754 1.621368 1.8050199 -1.8131745 -1.1127903 -0.4315505 -2.0489347 -2.6057642 1.3266582 -0.73167086 2.033594 1.6679485 -0.3439765 -0.11776991 -0.623388 1.6491305 0.2680615 -0.28751504 -0.4627592 -1.6669433 2.7154264 2.498252 -4.1858854 -4.2255754 1.3677523 -0.1969227 -0.41909313 0.06275752 2.574931 1.6183538 0.66808075 0.5108614 0.7176054 1.8869022 1.76969 2.2715619 -0.37691575 -1.2777438 -0.5784633 -0.04926249 -0.31034994 1.2575718 1.225668 -0.35949326 -0.69431716 -1.2153577 1.3334501 1.8069558 -0.74721396 -0.34989882 -0.1641976 0.64501566 0.1954955 0.15397939 -0.41125295 -0.30264923 -0.048038617 -0.5848884 -0.46684375 1.5243918 -0.7932477 0.1695565 0.0070393085 0.6157577 0.3225595 -0.0074797273 -0.8139648 1.090559 -3.194097 -0.2642597 -0.9268466 0.25904194 -1.0171484 1.1435212 -0.30971384 1.4161243 -2.1316192 -1.0412478 1.6126177 0.93026286 1.7216773 0.2987083 0.77247053 0.32190335 -0.060706135 1.671378 1.685604 0.14810559 1.6297624 -0.0068559796 0.0077470243 -0.5630116 -0.40753865 0.84579 1.9730825 0.6313129 0.8746514 0.64128566 -1.1320059 -1.1855454 1.0578874 -1.7315457 0.5851953 0.37656572 1.1688404 -0.45445722 -1.1357801 0.045288548 1.7226495 1.0818026 2.0737512 0.6254782 1.910993 -0.05062616 -0.502914 -0.5276899 0.6294711 -0.21365964 2.7500262 -0.5040228 0.70974964 -0.2044307 0.22048408 -0.004759006 -1.4231087 -1.1919804 -0.98721063 0.9050492 3.4952993 -0.54567826 -0.03604868 0.96674114 1.2373358 -0.7031824 2.7505412 0.027765967 1.9296999 -2.2992406 -0.48422712 -3.4142838 -0.90248823 0.9899413 -0.3053041 0.9279721	2-isopropylaminoethylamine is a primary aliphatic amine that is ethane-1,2-diamine substituted by an isopropyl group at the N atom. It has a role as a human metabolite. It is a primary aliphatic amine and a secondary aliphatic amine.
44583774	-0.83006775 13.221408 -3.8226645 -8.319108 -11.665299 -20.890532 -10.940577 1.756834 8.693611 10.531179 12.36116 -3.925259 -1.4929515 12.592945 5.865741 -5.4309826 16.792685 -2.3547497 -29.430653 7.4567018 -0.65730536 -20.727808 -12.598209 -2.5653563 -11.49337 -8.704996 0.5515423 21.791382 1.6178166 -15.6134405 4.470528 -8.038467 -2.8286486 9.699016 17.078255 1.236649 1.4942889 14.300933 1.6333054 -4.1946893 -7.269473 19.219921 8.9931555 -15.887371 -5.9794836 -15.264841 2.7289386 2.394671 0.14571398 15.867417 20.199797 -8.884583 11.331631 5.977917 9.672939 3.54884 -11.133138 1.6071765 -9.907806 0.3711443 8.698765 -6.25205 -2.7413418 22.141323 -13.088998 6.758529 12.735989 2.6959994 7.3501916 1.565802 -7.681917 7.0771575 -18.289732 4.0607114 0.8319356 -1.5397981 -23.78865 21.019037 7.4617224 18.234575 -10.051515 -3.8444288 2.08426 13.436953 -0.56608206 -10.80083 8.030863 -7.477191 23.94246 -6.749336 -4.037913 -3.8315241 -4.7446427 5.994373 -8.510702 2.3243408 10.449536 5.5795603 -4.17996 -10.237911 3.6699252 -15.17589 -16.583797 -5.33607 8.961317 6.872443 -1.8598816 -21.279129 -2.5856102 10.676008 -6.5929003 -1.3167539 -5.921504 -7.1431932 22.631971 -10.680994 2.0252414 9.045222 10.647196 14.226759 1.2957623 1.1162622 -4.9532504 -3.5712924 16.0296 -27.75722 24.96301 12.972599 -1.9123043 16.930796 8.856525 6.210002 -24.675114 18.990772 28.720804 10.180981 0.12632269 -3.339107 20.158127 23.048609 -5.137501 -3.8450804 -8.234556 5.498851 18.64913 -23.258787 -7.599598 10.98282 -18.594715 -3.5914934 6.0221295 -0.28543246 -27.47372 8.364258 6.0548954 -2.2032866 16.358843 7.619799 19.337276 -18.268213 -19.935823 3.3821018 -7.902504 -9.527896 -1.6047275 -3.9052503 35.182453 17.67433 -27.03363 -4.08689 9.695973 17.374384 9.508833 9.761265 -7.6347446 -9.793109 11.201634 19.154976 -9.530523 -2.500594 -0.20467344 -0.24891002 -22.748236 -1.0312728 1.4688878 -2.5816088 -15.886126 9.992434 1.3948929 -0.04114885 16.3316 6.3778033 3.9007325 -0.7715546 6.4752874 -6.388956 19.707685 0.46105283 0.47357953 8.072223 -3.1130707 -9.615579 4.1349597 22.119383 3.7874124 5.159948 11.350964 1.8944169 13.092061 12.424071 1.5777655 -1.0738915 -0.77150154 -12.738413 4.08075 10.657362 -1.6825844 1.21124 5.8563204 5.1685634 3.8176994 -9.568951 -13.194975 4.518607 -10.985446 -4.8273754 0.008593455 5.9235373 7.5441794 5.0832605 8.285873 12.349853 3.4961634 -3.963048 -2.1842904 6.565332 3.1740735 -1.4484488 -12.434719 -10.844309 -3.4862635 1.0642265 -12.191248 2.1826785 -0.5957104 -10.11369 3.349159 2.212516 -11.401699 -8.8777685 9.559231 7.5233707 -3.9590988 0.40228665 -3.4541028 7.770186 1.9137796 -10.341475 2.6415033 0.31174582 -8.793942 -5.4346223 -5.472639 -1.8355454 -11.127462 -2.6875846 -6.243798 4.6924143 8.126767 -0.70355374 2.6219225 -10.58474 4.3826275 20.156786 18.22429 -4.160652 -2.33362 1.9428355 -2.1801827 0.03470297 -23.713202 -8.136067 -6.7437196 14.593613 5.041179 -10.45094 -1.4369862 -7.066386 15.027957 3.4758384 12.85447 -2.9901052 26.141596 -1.7219878 -0.9649764 -27.314146 2.057003 -5.5464997 4.813261 16.471428	Forrestine is a sesquiterpene alkaloid that is isolated from Tripterygium forrestii, Platanus chiapensis and Maytenus chiapensis. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
5486953	-1.5265589 8.378171 -2.6669917 -5.7923064 -1.7158643 -15.359791 -4.4543414 4.24681 0.5861693 2.807893 7.341847 -12.842651 -1.6165793 10.2530365 3.2144997 -5.913271 7.656725 -0.97150123 -20.787497 11.647426 -8.900728 -13.3204155 -7.1606083 -10.66145 -4.5794578 5.16692 3.9967718 12.585033 -4.41464 -9.79041 0.09176415 -5.185721 7.1433654 13.485751 9.283889 6.4792857 -1.8472464 9.464071 1.5816557 5.118625 -6.075779 1.5588431 -0.43496215 -3.6240404 -6.88142 -4.382525 5.6813984 -2.2090821 -1.8336974 12.273031 10.755704 -0.0286223 6.133535 8.628593 7.176296 2.6567388 -2.4647174 -0.9601379 -2.82876 -3.9939122 -1.8414565 -7.6932774 1.293552 9.604922 -6.2463846 1.4816164 6.6346684 8.291127 0.06677397 1.6722288 4.343863 3.3976815 -6.5419607 0.6568072 -2.3306541 -5.431353 -12.786494 12.210499 6.798952 11.207903 -10.497883 -10.031274 -1.7956465 7.2977276 6.397099 -6.119441 -2.3731718 0.3607292 13.90102 -5.745181 -1.1068808 -0.7381408 -1.4718527 5.468482 -1.0035667 1.6570714 3.4789445 -1.4784492 -4.0677404 -0.63769746 3.8142965 -5.684324 -12.639753 -4.592567 5.8284554 1.4632926 -3.1428244 -3.2856793 -0.3967641 5.778127 -9.488347 -1.6243131 -5.366224 0.057967238 8.910356 -7.3125415 0.19369371 2.6586282 8.618179 12.668533 7.6094575 1.5044746 -9.8275175 -5.1249533 10.602446 -15.874277 17.955332 11.326337 -9.306525 8.56808 10.907097 4.3815856 -13.150093 10.537354 20.604631 2.6227293 -0.22785163 -0.33550245 15.503976 11.860799 -3.8588688 -4.1855764 1.7045379 12.963304 17.234114 -10.962441 -5.716236 9.136438 -11.972743 -0.042606395 7.88183 -2.301659 -16.579622 5.0271707 -3.8647547 1.04502 15.009097 5.683605 8.532793 -10.26131 -17.234873 3.3238206 -5.996883 -8.601764 7.5517364 -11.068714 21.750978 10.107345 -8.971501 -3.616257 -2.6226745 7.6264954 8.345846 -0.933343 -1.7584518 -1.7694706 14.166692 10.966227 -8.596671 -4.212006 5.722573 -2.2166696 -13.450696 0.061373923 7.737516 1.7689736 -6.0305357 0.6025994 6.740594 5.3848414 9.148625 6.851642 3.9291778 -2.4704375 -7.462627 2.4142694 6.161853 0.6371957 2.059907 -2.5788236 -3.239477 -8.647662 4.2471576 10.79171 0.8121385 -1.6949495 3.0276465 -0.40954092 6.7666554 5.6808915 0.317586 4.5940275 0.36855507 -4.7218385 5.8918777 6.107228 -5.8280225 1.3688844 2.2574294 -1.5219359 1.729544 -2.6290185 -7.806344 5.271935 -13.235585 -4.2235417 0.14435792 -0.40740418 -3.5779905 0.8228346 5.605035 7.113686 -2.083841 -3.9095464 -0.6370749 2.147776 6.1251597 0.5451375 -4.265585 -5.26475 1.8318259 -9.160563 -8.9079275 -1.2836463 4.012476 -5.1801853 4.89383 -2.780324 -7.1581407 -0.91713285 11.066823 8.100423 1.3253082 5.0488973 -4.7546854 1.6114012 12.749643 -11.713154 0.51503754 -5.4691997 -1.3759826 -11.654191 -4.8779345 2.586175 -5.727151 -0.46853068 5.151627 3.2887173 10.241146 1.0898644 0.61527205 -3.3540034 5.495825 14.604591 16.833347 0.46546838 1.9234544 1.6270473 -1.1869891 -4.5392776 -17.206682 -4.667118 -4.09294 7.8397393 12.073484 -7.183785 -1.2605138 0.36700237 14.686659 1.0776733 11.170949 -3.808207 16.134523 -3.821315 1.1689243 -13.5482025 4.703018 -3.147711 8.259755 8.989743	8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 is a member of the class of aflatoxins that is 8,9-dihydro-9-hydroxyaflatoxin B1 having an S-glutathionyl moiety attached at position 8. It has a role as a xenobiotic metabolite. It is an aflatoxin, a glutathione conjugate, an aromatic ether and an organic sulfide.
83126	-3.017296 2.6761484 -3.5905204 0.8221873 -1.5063287 -2.8218696 0.16982804 4.358401 4.3328204 -2.7905207 1.1995993 -5.7142725 -0.07800785 11.259711 -1.0664146 -2.3722866 2.8397312 1.2367889 -7.9721413 3.8793297 -4.3318753 -1.5061824 -1.8957101 -1.8531886 -2.0128832 -3.066477 0.3625782 3.455903 -0.95925796 -4.119081 -0.3804447 -1.7299837 3.3741949 4.735814 4.1500754 3.043431 2.2029274 -0.43372092 -1.8280097 -1.0056584 2.9285228 1.2394391 -1.3562069 -4.097776 -3.7741275 1.0753981 2.2929454 0.5607677 3.7185283 -1.5669848 3.7530894 -1.9077673 -0.5683665 3.2399728 -2.4205167 -4.008259 0.15693098 -5.375903 -5.1952896 -1.4738469 -1.3350571 2.6124823 0.69937986 1.6330521 -2.7552881 1.7668537 -0.54785335 6.03901 -0.093971 0.08027184 1.075206 -0.7007108 -2.6423109 -1.7680663 -1.762547 -2.5276563 -2.832519 4.356995 5.254688 4.889078 -0.5386307 -5.242795 1.326385 4.142762 -2.3516812 -0.025480919 2.7094405 1.3100641 3.0832994 -5.115833 -2.5361621 -0.841909 2.164471 0.6346394 -2.5462615 3.8077612 0.074881576 -0.72825694 -0.785332 0.81523 -1.8036177 -1.3742595 -5.3865795 0.36138022 3.5791836 -0.59426427 4.2985144 -0.5048114 -3.173605 2.8549025 -1.9655311 -2.2791681 -2.0544977 -3.1792011 5.0781717 -1.9013315 2.2773643 -0.063373625 3.4674418 4.1287065 2.5010664 -1.4142632 -6.164594 -1.5700736 3.2239642 -2.2991295 6.7636356 1.944487 1.4071763 4.3898563 4.147961 -0.10199423 -7.135818 3.2716317 8.958366 0.7281978 4.0073004 0.21209285 4.152267 7.9838257 1.4480808 -2.9810116 1.2160599 4.105505 7.180071 1.881884 -1.9692756 5.1771765 -2.9452639 -2.3268313 4.131931 0.31081393 -12.162738 -0.6352325 -1.6432989 -3.178886 4.624181 0.9963541 1.4414737 -4.416928 -1.6012099 1.2652408 -8.93318 -1.5291841 2.181614 -6.5075297 7.384256 3.1169355 -3.7653377 -2.8816679 -0.18645424 0.9224368 5.3432508 -1.8655498 2.089209 -2.5806417 2.9078524 1.9131744 0.83306795 3.8515425 1.8129498 -1.6875328 -0.7519773 -0.5996518 3.7992845 -6.178114 -2.7589476 4.3081803 0.79418814 -1.8896275 6.933236 1.2951465 0.3050688 -1.9605062 -2.1589413 1.4827329 0.6632061 -2.8040493 -2.5710773 0.6420635 2.8243408 -4.2977886 1.2267962 1.0556097 1.6550162 4.849104 3.033727 -3.9520512 3.9713123 0.8723724 2.732023 3.3255365 1.5713633 5.9657636 3.1401827 1.4642385 1.1607966 3.065616 -4.114482 -1.2421688 -0.35861123 -8.654334 -3.481757 -2.9088073 -3.8324654 -1.7524478 1.802774 -5.3448787 -0.5406692 -4.7288933 -0.79790556 2.560691 -0.6355983 0.72787505 -2.0365775 -2.0273502 1.083941 -0.1992092 1.6023557 0.77878857 1.5315927 -7.544311 -5.366855 -1.0062058 1.4966031 -0.6377549 4.1450124 0.83135986 -1.846518 0.40037137 5.5633664 1.9894973 1.994087 1.843181 -3.1721253 1.4665215 2.235891 -3.5958707 0.49848005 -2.0472758 0.11140123 -2.9523385 -6.0253963 2.4405205 -4.7593255 1.1498783 -0.5853193 0.9349585 0.9543624 0.6022623 4.1204777 -2.0992177 -0.6048827 4.0350847 3.4640145 0.14393973 2.2769623 1.3622762 -1.1889069 -3.2544155 -4.8175445 -1.0729568 -3.9152918 2.7682214 2.187481 -1.3248249 -1.8893142 0.52763504 2.017642 0.18420294 -0.79325765 -1.8275115 7.3380103 -4.393617 -0.6734598 -2.8872 -1.1509053 0.7620474 1.1021327 0.66434443	3,7-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-3 and N-7. It has a role as a metabolite and a mouse metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 3,7-dimethylurate anion.
56927834	-3.2531662 13.048976 3.1181173 -5.497273 1.5398405 -27.509338 -1.8944807 5.89596 9.159709 6.6127334 5.718779 -14.103487 -7.9703007 9.3230915 3.108385 -6.1123333 6.040463 -4.762764 -36.968243 14.04108 -12.433025 -21.071049 -14.2846155 -16.027456 -11.56467 7.014571 4.5532517 15.204861 -3.4191077 -14.270574 3.531914 -7.577417 4.2873926 15.242585 25.513533 6.482082 -6.0286856 19.5797 0.5475334 4.7796726 -12.189439 -0.21655935 -1.382483 -1.3063436 -13.1929455 -1.044434 -1.4196233 10.313757 -2.7063677 26.499022 16.590767 -0.23556075 13.871493 7.9321465 17.575645 -6.5436044 -3.4486108 8.197862 -3.8145323 -4.7734904 3.5235288 -13.526854 4.3678927 14.252208 -5.130241 2.0800948 6.1162734 5.7944603 2.8284 -10.94779 3.2576137 4.807874 -16.79974 7.337922 -3.2846878 -6.540696 -21.615633 18.87551 3.5929317 7.2212706 -17.181341 -12.826371 -3.642431 11.458253 7.1054773 -5.830699 12.806133 5.1673098 19.18269 -10.48252 -0.24801816 2.0712528 4.8935494 5.3217287 -3.5954444 -3.4344785 9.627488 2.0303755 0.9813875 1.1713705 11.998652 2.2423232 -22.629843 -2.1147075 7.9195385 7.2033224 0.28045577 1.9125104 3.2093961 14.958669 -13.553579 5.524529 -4.335016 -4.5489407 19.591108 -11.18809 -5.079807 9.727044 17.745068 17.610085 18.77243 3.7166193 -19.70841 -6.604317 14.259973 -32.014214 27.09951 19.426804 -12.364748 17.000217 10.274893 0.43381947 -21.943773 23.116024 33.279034 0.9343655 9.311885 -2.3117936 29.227243 19.299477 -9.172958 -2.0001516 6.676048 11.1629505 34.96729 -19.353241 -12.183784 28.3604 -20.251627 0.64954174 12.215289 4.0461855 -22.424116 6.9119663 -2.1350698 6.438096 26.02084 17.832314 30.97051 -9.464996 -27.10561 2.5491374 -18.535418 -8.174603 12.861597 -5.8825502 37.906193 16.501831 -16.508371 2.245817 9.395367 17.041973 10.9663515 -3.3766856 -3.498272 -0.62838763 26.179775 17.678335 -11.0892315 -7.055434 -8.777037 1.2157798 -15.417131 1.3493432 9.235069 -3.608307 -1.0589757 -8.04857 7.6689267 3.8390715 13.710703 13.268466 2.4388554 4.9563737 -0.9944855 11.958986 6.1407285 3.9272692 5.171894 3.1732135 -3.3940756 -5.67825 9.291292 17.763367 7.9411902 -4.206181 1.3225 -4.5239663 3.0419815 7.534255 2.380715 -0.8637527 -2.3910272 -6.323759 -2.114218 9.121897 -6.516358 -0.488177 8.763177 -9.318233 -3.644412 -0.8684535 -8.480268 12.588105 -19.671423 -9.096817 -14.24901 1.3091846 -0.97218376 8.225386 -0.23936261 5.3128037 -0.36949947 0.02404676 -3.3165236 -0.7038904 19.211704 -0.14633532 -17.53208 -8.691706 -2.9878407 -7.959004 -3.0624173 -5.600847 12.522061 4.7826014 5.1907377 -9.516237 -8.138681 3.4546814 13.352898 6.5857563 -6.180221 9.491049 5.7705665 8.678165 6.280274 -22.71381 -12.144952 -0.10740459 -5.5002427 -10.45631 -1.1098148 -2.632309 2.381252 -3.843525 9.7602005 2.227492 17.006954 -4.5228815 -0.44346827 -3.707857 1.5608226 4.7090306 17.770714 23.218182 -2.6413121 -8.337103 12.2942705 3.8612802 -7.171363 -3.8910222 -0.20649178 1.2088636 17.616222 -7.1532183 -8.083935 -5.8335457 19.45451 8.531282 10.597835 -6.7325907 27.663652 -5.6334586 5.7191324 -22.360888 0.50576526 -5.6629457 11.030606 9.331495	Tunicamycin B1 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a pentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
46878488	6.876687 6.569424 -2.8004084 -4.1507053 -7.041282 -7.143298 -5.936234 -2.0912123 -0.321117 7.2298207 7.893897 -10.403904 -1.5883455 12.520232 0.013647139 0.33915585 8.535284 -3.4399385 -10.848008 6.9572635 -11.253468 -8.474558 -8.966833 -2.8054593 -11.551391 2.760179 1.3289828 18.681513 -1.1048751 -6.802269 3.476275 0.30014354 -3.8601713 8.231545 14.236436 0.46250933 -2.1949077 3.5872579 -7.7199965 1.5914633 -5.030205 0.5174477 9.014002 -2.3614838 -3.46985 -4.121221 4.8006897 -1.5729508 -1.912856 7.468913 7.7093835 -3.145586 4.291575 -0.15445502 2.1103451 7.405467 4.116434 6.8976946 -2.381364 -1.6907568 4.2795806 -10.393302 -0.40317774 13.684755 -4.052449 -2.4518893 5.591766 6.9786773 2.3387473 -4.63686 -6.462167 5.7645907 -6.701782 -2.8452759 4.3564334 -6.191342 -3.6988006 11.016533 5.430962 7.0957456 -4.5436897 -0.4736863 -1.6077031 10.418964 3.9804523 -10.221758 5.1528406 -4.340727 17.038416 -6.960985 3.7132826 -4.4471126 -4.2962136 2.0494182 -3.5504222 9.862058 -3.127222 3.5265467 -5.537811 -0.29265898 1.5457431 -10.097063 -8.773527 0.3519185 6.5151844 2.764854 -10.548855 -5.8098874 -8.128013 9.1139965 -8.941948 -1.2179492 2.5321212 -0.04631482 7.0641456 -5.873766 -0.56220984 1.4116554 6.375024 9.654828 3.2321095 5.030392 -4.80448 -1.539422 7.3878284 -11.924814 12.73655 7.5085135 -5.1038218 7.3493733 7.438184 0.72610533 -11.43155 1.6940829 8.300985 0.8772824 5.1644325 6.0202084 10.448977 5.672949 -8.02495 -0.17766467 -0.86127996 6.29423 -0.2109319 -6.953471 -5.959764 5.470689 -4.081545 -0.73649144 -6.1125426 -3.1205578 -9.861849 4.9359508 5.8731713 -4.753611 4.3978786 5.0026507 6.7047048 -4.807725 -6.975667 2.4367366 -7.004257 -7.459625 -12.054374 -2.3842084 9.580415 2.167618 -3.205452 -2.1771946 -3.7515252 7.226412 0.8572384 2.0497878 -5.7255864 -4.420444 0.8090954 11.453595 -5.787718 -2.358775 -1.433502 6.527345 -7.3949165 1.6005154 7.689377 0.64077294 -1.182293 1.6237918 4.785569 7.0650845 7.550831 9.13205 5.5321336 -9.589384 4.260127 1.020178 6.8676987 1.6651973 2.9003768 3.543327 5.209765 3.2102203 7.037634 8.143631 5.553781 6.0162907 3.250039 -0.70116556 2.5347767 4.782105 2.2569344 -4.5502415 -5.4218583 -4.133989 0.5044844 5.2091336 1.1696311 -4.4583783 -1.3265693 0.9952398 4.5568404 -7.5696516 -3.9872115 0.5398004 -1.9990726 -6.239642 -4.4683857 1.4200866 -3.4807572 8.677325 0.19753486 0.14512129 3.9117289 -1.3940539 6.0743394 2.2604501 4.249862 1.5264136 -0.96901774 -8.681392 -7.6067142 -0.97045255 -2.1799197 1.1409777 -3.6908188 0.3812601 -2.4144711 4.356643 -3.5088503 -5.58719 4.3541207 1.4950544 -1.0900624 5.1008854 -1.2669061 6.5336623 6.196591 -2.7586172 0.5939575 4.2059665 -5.322811 2.1323738 -5.9416275 1.3264372 -5.551782 -1.7256778 2.0369434 -2.872753 6.934173 -1.3897688 -0.84623903 -4.618741 -6.860356 5.5131717 10.536758 -1.7734642 -0.53447485 -2.2282548 -2.6875486 -8.711351 -11.380499 -2.4860072 0.09107448 4.089516 3.6758327 -7.0347853 -14.003222 -1.033054 11.853362 4.4129915 4.001668 -1.0372603 14.047603 -5.37845 -5.890711 -14.040831 -1.1894654 -3.4350615 0.30025324 5.3942084	(5alpha,22S,24R)-22-hydroxyergostan-3-one is a brassinosteroid that is 6-deoxocathasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is a brassinosteroid, a 22-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a campestane.
21256406	2.2964458 1.9065284 1.4202806 -6.113017 0.29297847 -4.3266525 -1.3027171 4.6237855 -4.401132 2.6967049 4.18502 -7.7766895 0.78953046 -2.9158869 -2.3299744 -3.68222 -2.933687 3.0236812 -5.4549584 -0.7889333 -6.052628 -3.8106687 -0.8413997 -10.21923 -1.9023786 5.6510906 0.7600107 6.0194016 -4.3473244 -4.349375 0.4485766 -4.9687123 -0.99823713 4.6558113 5.295574 4.08277 -4.214407 9.709907 -2.18849 7.114149 -2.2058325 -7.0702944 0.041525953 -1.4635352 -7.2452474 -0.26586416 -1.7948424 2.3313756 -0.60739076 5.2617908 6.23517 2.235564 3.8828578 4.692781 3.658719 -5.1325006 2.0542014 -1.5949174 0.25300753 -1.7293155 -1.9078209 -8.183436 0.9191858 9.262059 4.3026104 1.4910122 0.05375521 -0.80502266 2.1316903 -1.4257579 -0.2818912 -0.81021595 -4.3306236 3.0980146 -2.6881826 -0.30231088 -0.9192487 3.7250288 0.014917538 1.2852466 -5.320912 -1.4415019 -0.25252116 5.1638594 1.9238213 -1.5238355 2.1151295 2.7134056 8.266883 -3.1786284 1.5802274 5.0758696 2.8018732 -0.9806917 -0.23917644 0.3708468 0.82881933 0.11773159 2.8040154 5.3773 3.9424822 2.998371 -3.7745945 -0.47528225 -6.7675333 3.6623673 0.8336514 0.7417316 1.6103569 6.7547183 -3.3516738 3.2171292 -5.777006 -0.86456704 1.6765456 -1.1809314 0.53288347 2.7515893 5.1711683 7.0988855 8.642753 2.5123305 -5.3136787 -0.6285482 1.8215371 -9.81416 5.934834 8.172485 1.2848989 2.8626435 9.789107 -5.164497 -3.9417303 3.2865398 4.604987 -1.215482 3.7626188 2.4468236 10.329589 -1.5159609 -5.1878924 1.0703875 -0.16950151 4.136602 7.826402 -10.765385 -3.4570308 7.0876174 -4.6918826 1.1637518 1.0992019 -0.3214363 -5.632804 1.9706063 -3.1106522 1.4059579 4.6684227 6.7401958 9.35327 0.20718427 -7.0031323 2.021185 -3.5923643 -6.760471 4.6325564 -0.6961156 4.329398 6.993917 -4.1522107 5.0590606 2.335981 7.3465195 -1.6335067 1.4812758 -2.0801268 -1.7523838 9.371244 4.761523 -9.188637 -11.476592 2.5445614 1.4781343 -3.6110835 1.5105556 5.1576505 2.7705302 -2.4065497 1.1357596 4.109471 7.789584 2.3799915 10.22527 -2.541407 -0.71080625 -1.6234446 0.46212023 0.87155056 5.274684 3.5545826 0.8829145 -5.838358 -0.60343146 2.688747 3.8117023 0.25221044 -5.975194 1.9328828 0.455868 0.7310071 1.4813986 -3.6306527 -1.7316315 3.0881367 -6.1795297 0.63728684 -0.5156223 -5.847771 -1.5469377 5.6244545 -2.2424018 -2.6325867 3.8665369 -4.566454 3.1338022 -13.893937 1.3125898 -3.5673847 0.007949434 -5.880944 5.81767 -0.076570734 2.2611187 -4.7335014 -3.5786283 1.7901627 0.06255169 8.135241 -0.27253178 -2.1956317 1.368717 -0.6042819 -1.8184777 2.3925087 -1.6273547 2.4961686 1.8767377 1.8787396 -1.3063574 -3.767281 4.1265326 4.704039 -0.32738262 -1.2223015 2.3423653 0.16769499 -1.8632997 4.239088 -5.4249034 -4.217067 -2.6229467 1.4999273 -3.763778 -0.5153253 -2.836864 3.8834782 1.2168642 0.43188697 -4.53644 5.9905844 -2.1975744 -3.4307837 -3.887171 1.9576421 3.2290893 1.2470971 6.0280037 -1.3054854 -2.4798908 4.218974 -3.9452522 -4.854528 -1.0819758 -3.0207505 -1.6429869 6.812667 2.8191798 1.1366022 -0.7538429 4.4204936 3.8455684 7.9809656 2.8818736 4.4162617 -1.5464139 1.1304383 -6.8528357 3.1973522 -0.6831728 3.4974422 4.021551	2-methylhexadecanoate is a 2-methyl fatty acid anion that is the conjugate base of 2-methylhexadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-methyl fatty acid anion, a fatty acid anion 17:0 and a long-chain fatty acid anion. It is a conjugate base of a 2-methylhexadecanoic acid.
686704	-1.1901077 3.6324823 -1.4303459 -1.9976234 0.51519996 -4.9001727 -3.23311 1.4535626 -4.0481353 1.668582 1.8061185 -3.6619062 0.11437898 1.0691025 0.71472245 -1.6289203 0.18470228 -0.22688329 -5.028333 3.121394 -2.7614586 -1.6511514 0.19703928 -3.5098069 0.12918872 -0.22583961 -0.49388355 2.9564269 -0.96744335 -3.7781277 -1.4189445 -1.5416714 0.84253585 1.7371707 0.29129243 2.5780127 0.36642244 2.3120909 -0.3303573 2.2927985 -2.9825938 1.889155 1.4855863 -0.8270692 -3.7919807 -0.8175607 2.3179538 -0.7299051 -1.3034277 1.7572159 3.5038946 1.3248452 0.67766315 0.80785227 -1.6530952 -0.69923615 -0.2966828 -1.9619461 -1.9077833 -1.0195664 -0.3727158 -1.3188215 2.0143826 2.653008 -1.5607964 2.3211322 -0.006378472 0.5156062 -0.9962048 1.140253 0.25220376 3.3166168 -2.2420022 0.59513426 -1.2993006 -0.71539164 -1.4454064 2.7534194 1.2031479 4.1092443 -0.33081943 -2.157556 0.4031133 1.4929175 -0.4594724 -2.4536722 1.0927497 -0.67504686 3.5477712 0.21064621 -0.888723 -2.9757075 -0.6345357 2.132689 0.07692726 1.2827443 -1.110725 -0.58217186 -3.9339948 -0.5570539 -0.24613646 -0.6175912 -2.026341 -2.5313773 0.7460557 -0.016717598 -0.8258539 -1.3216872 -0.02117204 0.31691685 -1.1077049 -3.075004 -3.7307422 -0.95610225 2.4030423 -2.1319022 3.0913439 1.9156153 -0.058940053 2.6281168 -0.11187197 -0.32500124 -3.5854735 -0.81524724 2.8259568 -2.907288 2.2142231 3.9875944 -0.077387646 -1.0784225 3.8967779 0.39016637 -3.2429214 1.2885146 2.27762 0.38975143 -2.6135254 -2.4216254 2.4820323 0.25533482 -1.4201221 -0.018553779 0.1869936 2.4588594 6.8143334 -4.2362037 -0.6797807 1.4919145 -2.8089905 1.4256299 4.6956887 -3.5090392 -6.0790176 1.3883356 -0.48549634 1.1761699 2.60225 0.910255 1.4985452 -3.6930718 -1.7548406 -0.4341319 -1.7114736 -1.9846023 1.3480725 -2.102669 6.7654047 1.9466938 -1.1132917 -1.4031441 -1.0503954 -0.23004594 3.6933334 0.7782679 1.587285 -1.760687 4.7037377 0.5595679 -4.450343 -2.7688456 4.412489 -1.0698901 -3.5368018 -0.51536804 3.3214667 1.9660894 -4.235942 0.9533586 0.49560452 1.1860256 4.909061 0.5987015 0.013192762 -2.3678524 -3.174939 -0.20488186 3.139297 1.359773 0.34192115 -1.0822333 -1.5840685 -4.125334 1.3586253 1.9810629 1.1500732 -0.45377278 1.4462183 -0.7686394 3.6555903 1.9101784 0.71686584 3.2025132 0.2632104 0.6321052 2.6338289 0.12459948 -3.1179235 0.90951115 1.3262019 -1.681045 0.6003173 -1.794975 -2.893118 -0.045442194 -6.1078744 0.8398723 1.2070454 0.4842954 -1.5469561 0.36527935 1.4610428 4.822353 -0.24153385 -1.234087 -0.5502593 0.47929758 -0.019204244 -0.036910944 -0.43473563 -1.2129043 0.069902934 -1.4652947 -1.1694645 0.32607037 0.0742243 -2.365124 0.11382511 -0.5226227 -3.4838095 0.8831862 2.2638016 3.4672902 0.3130578 -0.33390847 -1.9693156 0.5746949 3.2598352 -2.5364366 0.37047985 -2.0346956 -0.9073826 -2.3290153 -1.9173545 0.6032012 -1.4319273 -0.468029 -0.049025 0.3773352 1.412089 1.0659366 -0.44274092 -0.5884556 1.4064984 3.7131085 5.03189 -1.6402462 0.567631 1.2190553 -0.91874945 -1.4711041 -4.083416 -3.5379267 -1.3688655 2.7168179 2.293772 -1.31584 2.7537973 0.26525474 2.3207583 -1.3493042 3.0982854 -0.27612787 2.982773 -2.2427576 0.18490452 -3.9029396 0.6388634 0.6734216 1.3423756 2.6911597	(S)-3-amino-3-phenylpropanoic acid is an optically active form of 3-amino-3-phenylpropanoic acid having S-configuration. It is an enantiomer of a (R)-3-amino-3-phenylpropanoic acid. It is a tautomer of a (S)-3-ammonio-3-phenylpropanoate.
56951729	4.3651175 17.206821 5.884934 -15.6730585 4.021478 -24.859167 -4.340929 12.267625 -5.2217402 7.5795712 12.5514145 -23.624647 -4.357035 2.3065135e-05 -2.093974 -6.6945524 -2.7845788 5.5195284 -33.43603 6.4306097 -19.267733 -18.034504 -5.4272637 -29.6174 -12.218309 19.377363 3.937618 18.698025 -11.067534 -15.513684 3.7110379 -10.327172 -1.0742433 18.095945 23.608313 13.489533 -12.281075 32.278606 -7.117637 15.916776 -13.30482 -17.224669 -5.0442863 -5.669187 -23.732752 0.89959675 -5.029886 11.048886 -3.1891155 24.527956 20.767162 7.3096595 15.694246 11.534964 20.44721 -14.21187 4.427726 4.4868927 -2.390141 -8.59044 -1.1774071 -28.423216 8.934336 30.169132 7.8517494 1.436106 1.8931389 -0.5190019 2.3294828 -6.2830834 0.14805007 1.0734284 -16.057756 15.162573 -5.2341986 -0.11170502 -11.086505 16.146368 2.6514103 5.570332 -19.539629 -10.3469 -0.5266754 15.65772 6.4320207 -5.315098 16.095129 9.524017 30.09286 -11.659862 4.2012186 7.829056 10.254696 -1.1524721 2.795223 0.5983137 8.2985735 1.2659436 9.745384 15.059447 18.078768 11.903857 -18.307135 -4.753157 -10.112861 7.219566 0.4912963 10.041562 7.7767706 20.447205 -15.388382 9.746855 -14.65941 -3.4037185 12.461437 -8.415521 -6.4931617 11.516265 19.137346 23.220184 27.579994 10.809497 -26.526577 -2.2130795 9.717012 -35.5079 23.028158 29.285885 -5.741444 16.520025 24.200663 -7.838086 -15.318392 16.140524 27.33773 -6.165628 11.5890875 2.3325324 36.40494 2.6110344 -17.163471 1.1709288 3.4818223 12.742514 35.014183 -34.156147 -13.118237 29.24943 -22.296734 4.214063 13.30938 1.924511 -21.592663 8.875821 -9.737537 10.927174 23.538143 26.57488 37.970367 -4.6982527 -26.974277 5.1897326 -17.75206 -15.970846 17.722166 1.4879036 29.667923 18.397156 -13.55363 14.352389 11.469114 27.171072 2.069801 -1.6526706 -7.6985545 -0.6551814 36.533882 19.781057 -27.129715 -29.980497 -4.0788426 2.3887587 -16.311415 4.7376337 16.536982 6.7435904 1.1135432 -3.9671586 14.747213 18.194162 9.130864 29.58622 -3.9621696 -1.5047495 0.019420445 8.5655775 2.8619695 14.6022835 7.906023 1.4546028 -13.034434 -1.6500735 11.88505 12.612538 9.564374 -14.50738 -0.26037976 2.212314 3.954664 6.755745 -1.9838688 -3.4338448 5.995091 -15.413444 -3.9243379 5.052298 -17.443367 0.28505164 22.45996 -12.195269 -9.230855 7.636742 -8.270628 14.102725 -37.861633 -2.934529 -15.901425 2.2667613 -12.673257 18.854506 0.5072877 6.4332185 -12.363305 -5.435257 1.9344665 -2.6175387 27.640835 0.85863185 -14.537131 -0.52777994 -3.5345502 -7.762082 6.6895437 -6.555085 17.091751 8.502838 2.0098531 -10.281731 -8.636859 13.762394 14.812291 0.5815221 -4.318337 12.083461 5.538984 -1.0291808 10.726243 -23.018589 -16.15868 -2.2165098 1.1706214 -13.556137 -0.48672366 -8.94975 13.221735 -0.6908885 6.973943 -11.10138 21.42885 -9.645607 -7.817696 -7.1901283 -0.7744385 1.2617767 13.876411 30.855778 -10.532018 -15.854147 17.387838 -4.533264 -6.8716383 -5.5678816 -6.132488 -3.5055532 25.985138 2.686836 -0.7150347 -2.8134234 18.456861 12.309506 18.133444 0.08663644 23.20383 -6.3504486 6.1455593 -24.3188 6.5277267 -1.3655157 14.922581 13.174392	Ins-1-P-Cer(t18:0/2,3-OH-26:0) is a ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2,3-dihydroxyhexacosanoyl)-(4S)-hydroxysphinganine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-).
70679143	2.1751199 10.823311 4.9974046 -14.756396 3.3295848 -18.957745 -4.351492 9.887969 -4.67796 6.1072683 8.782447 -19.75771 -3.8452914 -1.8071408 -1.7701716 -7.632037 -3.0942223 3.9215772 -26.82615 3.8865397 -15.292888 -14.359714 -5.433663 -26.065714 -8.888245 15.80928 2.9993389 16.37742 -9.685272 -13.25812 4.0895963 -10.13076 -1.3301481 15.190505 19.761581 11.420866 -12.297885 27.865833 -5.791841 13.544269 -9.726015 -16.004549 -2.617859 -3.3949294 -19.67302 -0.93467814 -5.050854 9.9498415 -1.4422299 22.638199 15.55141 5.840942 14.067119 9.443586 15.638763 -11.721767 3.8006008 2.9033906 -0.42173493 -7.0312333 -2.7908773 -24.07875 6.202134 24.87526 7.559112 0.71636117 1.9278266 0.075939596 2.3774986 -6.5901775 -0.86393917 1.2554171 -12.767647 12.030772 -5.281632 -2.1924076 -8.953629 14.468225 1.2799232 5.3901153 -16.77081 -6.581034 -1.268541 13.8710985 7.1507487 -3.9482038 12.073718 7.4509497 26.174908 -11.163806 3.135365 9.102614 8.536335 -1.3414623 2.3966637 -1.1832913 4.5671196 2.9543962 6.844356 13.7159395 13.631576 8.961772 -14.3738785 -2.3685577 -9.305506 8.734428 0.30553538 6.8959856 6.0141697 17.194012 -11.927785 9.728827 -12.743425 -3.8440247 9.382751 -7.4981146 -5.1449094 9.777882 14.854469 21.199854 23.525763 10.321157 -19.674782 -1.2381326 8.05526 -32.521275 19.242975 24.179836 -3.8725734 12.725041 21.439857 -9.307736 -12.1595125 13.916431 20.564852 -4.515392 8.724285 3.7054002 31.384157 1.9347082 -16.65268 1.3985811 3.2359076 11.551623 29.27652 -30.468912 -12.306931 24.808615 -19.871206 3.0879967 9.965972 0.19508162 -16.841038 8.761612 -9.015877 8.07791 17.512884 22.394247 33.29121 -3.4219937 -23.865723 3.9129517 -13.608314 -15.375356 15.419169 2.1732621 23.715614 17.432281 -10.93655 12.796255 8.761932 21.653063 0.4068528 -1.2387848 -7.0220633 -2.308832 30.07276 16.956015 -26.242903 -28.097094 -1.9634471 3.0639796 -13.019231 4.637818 14.238586 7.14997 -1.1053447 -1.7282922 11.690762 17.975672 8.246651 24.78898 -5.5031486 -0.37321067 -0.37183586 5.27724 1.3412102 14.112524 10.217634 2.5423455 -11.060154 -1.0483464 9.087486 12.379951 5.7097754 -15.144421 -0.14784512 1.4143512 0.6755076 3.9275522 -3.655489 -4.406412 4.121829 -16.478922 -3.584904 4.0513625 -14.663464 -1.1641169 17.476082 -10.01304 -7.222301 8.412679 -8.206563 11.500199 -33.726604 -0.6358552 -13.102267 2.5687099 -11.9505205 17.434683 -0.35321373 4.5235367 -10.629781 -6.8312097 2.5402567 -1.1131035 23.76024 1.921358 -13.252467 -0.24776575 -3.9583583 -6.5100927 6.388384 -5.87842 12.949732 8.333352 3.4871464 -8.828437 -8.376695 12.380514 12.520908 0.3672421 -4.037444 8.590549 4.8632464 -2.476856 10.633635 -18.910816 -15.070517 -3.7989767 0.7549302 -12.485739 -0.09711999 -6.644333 11.0042925 -1.4793489 5.081892 -8.98556 18.263449 -7.6838183 -8.2649555 -7.7071824 -0.2103914 4.0506673 10.901448 25.932468 -7.2548676 -9.921549 15.242268 -4.658644 -9.229319 -2.8914816 -4.0068836 -3.0252786 22.729456 3.4258955 -2.0634854 -1.1945186 17.760143 11.915958 17.401611 2.4968646 20.079842 -4.2388787 6.1381693 -21.245296 7.461421 -1.9237446 11.516823 11.319087	N-tricosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
132282132	2.6573784 3.704657 2.2848144 -4.229415 -0.8856233 -7.778271 -1.9721133 2.2679682 0.8537606 4.123266 4.058649 -3.318532 -1.6667359 2.1857295 1.0818274 -1.159833 3.0865898 0.5300144 -12.328325 3.975325 -4.6140943 -8.378579 -3.837366 -7.845793 -5.7824097 4.1508336 1.7227873 9.147134 -2.187895 -4.5029006 0.0915485 -3.172297 0.108525574 5.2954197 11.1361685 2.9827223 -2.6600192 9.245983 -1.8008159 2.8460972 -4.8059297 -2.7441716 0.7491725 -0.41719848 -3.81534 0.45250544 -0.50465477 1.2318298 -0.77025545 7.587085 6.1258307 -0.7779275 5.705144 1.6192275 5.902577 -1.9670724 -1.2124059 3.1508234 -0.7996056 -1.2937642 0.65302855 -4.999335 -0.5679538 8.092736 0.7062073 -0.70639074 1.461615 1.3064029 2.9509614 -5.958979 1.3197256 1.5127513 -6.6977243 3.3623414 -1.2811234 -2.0553823 -7.531286 7.103481 1.3995705 2.8079336 -7.6489224 -3.8246465 -0.46463388 3.974173 2.9082246 -2.1904514 1.3711962 0.9853923 7.571652 -3.9661458 0.21864629 2.7140822 3.1375155 0.054650813 -2.0692303 -1.6360004 2.5902045 -1.0513415 1.7805328 0.8149534 5.7104774 0.12175512 -5.70229 -1.702942 0.098706946 4.71412 -1.0724869 -1.9009682 1.773506 6.4104667 -5.0391574 2.6943798 -2.8028977 -1.4854215 6.6963186 -3.6341805 -2.5521135 3.5808642 6.3776073 6.0975065 8.622712 1.1047564 -4.5054374 -2.2095509 4.27949 -14.729604 8.766561 7.0120845 -5.4224157 5.384261 4.188184 -3.4399335 -8.053875 7.0374613 9.408329 1.0904751 4.520508 0.079237655 10.053565 5.873858 -4.2965 0.7499182 0.2183278 3.7387524 10.1134 -9.022446 -5.333357 10.959313 -7.0893707 0.7371746 2.8234856 2.0229743 -5.5481563 0.7788821 -2.1429906 3.1036184 7.47824 7.108051 11.877851 -3.1331286 -11.538903 2.2202303 -4.214002 -3.301789 4.1506577 -1.1476314 9.94546 8.532018 -6.414341 2.708025 4.2056885 8.140596 0.9465449 0.31336945 -1.8439863 -0.59026235 9.600191 6.0999117 -4.7300267 -4.9406247 -1.1034452 0.8789788 -6.6610303 0.66520315 3.04107 0.06809652 -1.8968698 -2.1968656 2.194854 3.6796935 4.3177576 8.617828 0.47471082 0.5972325 0.15735796 4.0878515 2.7492337 2.6387372 3.511522 2.228064 -2.8693712 0.34912202 4.1804676 6.3892016 2.4756346 -3.929654 -0.13118088 -0.94836503 0.022424363 2.1563168 -1.3383406 -1.1369888 -0.75270647 -6.218785 0.13859594 1.7066011 -2.1280444 -2.62347 3.268271 -2.7372646 -1.1609316 3.1605904 -3.5779934 4.748846 -9.269262 -1.407885 -5.391869 0.76611364 -0.8478862 3.1812468 1.1196392 1.9173129 -0.7168243 -1.4676629 -0.9351544 -0.3126588 8.70967 -1.3357725 -6.451423 -3.4336734 -1.320077 -1.9962586 -0.22923172 -1.2755349 4.3261733 2.4633892 1.0379657 -1.1600432 -2.244522 1.9287037 4.9453945 1.1512244 -2.1939144 3.0475953 2.4203672 0.8947377 4.7529683 -8.213662 -4.3444085 -1.6286402 -2.1726549 -3.9349933 -1.0358864 -2.4379866 2.0451505 -0.74088013 3.427255 -1.7577455 6.264557 -1.9446547 -2.6981509 -1.1964632 2.214457 1.3359035 4.387771 8.576349 -0.7871942 -4.063146 3.1445336 -0.5267101 -3.3013237 -0.8160985 -1.0581114 -1.1240525 4.665384 -1.742003 -1.5959496 -2.9523084 6.621242 3.9032943 3.8544593 -1.3154154 8.004011 -1.0215244 2.1100528 -7.473661 1.3889791 -1.1110331 3.8483982 4.1070724	Oscr#15(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#15, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#15.
52928969	6.751826 14.785149 4.294819 -11.768157 0.51867115 -11.601585 -7.8910785 8.6257715 -11.283751 10.629847 17.7688 -12.214637 6.1753454 -1.6203561 -0.46666983 -7.259829 5.004542 12.659889 -21.224518 2.5438986 -6.5625706 -4.915695 -0.18974358 -19.999533 -8.937264 10.850087 1.2817615 19.81363 -11.072385 -11.406384 0.76412857 -8.973273 -4.681292 9.913876 20.30585 12.0798645 -4.410095 22.625141 -2.1921248 10.251511 -1.7981452 -14.981457 -3.9631815 -7.2935038 -19.418957 2.9571035 -1.4725564 5.4257026 -3.9875612 9.571066 16.548243 8.541455 12.970216 11.102126 9.151187 -13.361204 -0.3074046 -1.1910031 -1.5401309 -8.410762 -1.2298796 -19.670418 1.5165163 25.665113 7.976975 2.9343572 1.6319275 -2.9358644 11.668253 -8.500477 2.9590874 -1.1966445 -11.766768 9.111303 -3.286403 4.266724 -6.9390154 15.060336 6.062154 4.897521 -10.08904 -1.1727254 1.9603189 15.426353 2.8008082 -0.5794111 5.169545 4.814455 23.34723 -15.220783 4.1933312 8.317404 14.432695 -3.9371502 -2.6627903 -2.0766308 5.606458 -0.95171183 10.311814 10.039778 10.902516 7.1295047 -11.353737 -2.656368 -17.354675 8.41602 2.3539174 -0.03234732 8.385276 17.280548 -9.472719 4.9492803 -18.782711 -5.1638894 0.9521627 2.6094558 -9.818502 9.22882 12.749172 16.562767 24.79132 3.8490038 -6.064863 0.013303701 12.869822 -32.86891 17.658394 24.88759 -2.533901 18.532887 21.016794 -12.412405 -9.596709 9.116417 17.953205 -6.317909 8.752792 3.9298534 25.25804 6.1776557 -9.528063 1.0603486 1.395257 8.776367 20.731705 -30.758692 -7.971023 21.892275 -17.98156 1.4709483 4.146138 -0.56516665 -18.304405 4.336238 -7.490235 6.8938146 8.830757 20.594429 30.388542 -5.683078 -22.110107 7.3943424 -9.827841 -12.348674 15.739008 0.30996972 11.528001 18.334785 -11.076813 12.636477 7.932993 16.584234 -1.0309299 3.9131603 -3.9558976 0.3417495 26.700813 8.134763 -17.15731 -16.966988 1.2263712 3.5765026 -9.1448555 1.718564 14.5687275 7.5448647 -3.7963383 -0.6017818 9.117469 13.576983 3.6379876 25.217155 -0.061859302 -3.31453 1.8811986 6.137966 8.777933 10.70829 7.65857 4.2094874 -10.375986 -0.050657935 7.9563656 5.006999 6.16518 -10.057206 1.6173086 -2.5863986 3.6280417 2.0763056 -8.46732 1.2526132 10.617258 -17.81415 2.8247383 -3.6619997 -5.9870505 -6.4568543 18.903173 -6.596585 -8.6597395 14.628938 -11.622007 10.258448 -33.190456 5.713061 -12.915138 0.17349154 -10.947483 10.696441 6.4744573 5.5153227 -7.3075857 -10.3714695 3.1281726 1.0656097 23.216246 -3.8721485 -12.513456 -5.539261 -3.0275211 -2.7926037 5.310905 -5.4315777 4.696316 6.77347 -0.3830458 -2.6329815 -6.213486 18.905348 13.889419 -0.50298667 -2.3805273 2.0396974 6.0014324 -6.7655163 14.492019 -13.206433 -13.693254 -7.7770915 5.8467793 -10.607186 -3.3893354 -8.200163 10.54288 0.42440638 6.039656 -9.896299 14.582819 -7.5593963 -9.486172 -4.77313 3.1159217 2.232141 2.0765014 25.968464 -6.0980263 -7.40324 14.498806 -7.612532 -9.247632 3.1635802 -8.523316 -1.2228317 15.755222 10.034985 4.4025354 -8.733058 12.6864195 11.482617 13.44804 2.6030412 11.8056 -2.5792265 9.004813 -8.613033 6.5993867 1.6763662 5.459178 8.500118	1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as gamma-linolenoyl and oleoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an oleic acid. It derives from a gamma-linolenic acid. It is a conjugate acid of a 1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate(2-).
146026619	-1.4188554 7.7429485 -2.9838572 -4.429517 -3.4328668 -14.223906 -1.8110371 2.6598752 7.552053 0.8386277 5.7348332 -11.555598 -3.711089 14.4054 6.38407 -1.6660681 9.33138 -2.22523 -21.209024 7.245408 -3.605649 -14.87071 -1.9369301 -7.4796205 -2.5746648 -0.12909222 1.8507416 11.051856 -1.6528724 -6.2009277 -0.21943456 -1.2784483 6.3933573 9.184443 9.0655155 6.712354 -2.9293506 5.691408 2.4875636 -1.0802217 -4.9892297 0.15642942 -2.7693763 -9.952747 1.7066242 0.39263517 7.327514 -1.3503654 1.6095085 13.473667 8.740963 -1.6936358 6.6342254 7.483705 4.7520995 2.8247263 -8.324648 -2.2970562 -3.186418 -2.808595 -0.969633 -5.196724 -3.1654582 1.7997559 -5.390694 0.015852883 5.429325 9.512436 -4.831523 2.948546 6.5631485 -0.34654143 -4.969186 -1.812865 -3.163038 -8.947338 -12.646223 14.525376 11.636618 11.01928 -2.9349425 -9.779516 -2.8685632 2.0463634 2.750998 -1.7881143 1.445037 -1.7709056 10.687697 -5.2473636 -2.3419852 -3.4557316 -1.6769942 0.22166725 -0.12289872 3.3982933 7.009992 2.5896497 -5.147456 -0.13003449 4.9609327 -11.409406 -15.340931 -2.7625787 9.061696 0.21386845 -0.8351171 0.37334865 2.3507235 -2.3670516 -6.4916553 1.0569348 0.6600781 -2.6155784 12.714803 -7.182478 -0.8893775 -1.0080985 7.8981414 11.616643 10.692937 0.09611389 -11.116163 -4.9412913 9.238871 -12.195732 12.823547 6.496107 -9.694357 5.4200544 3.9775233 3.2223506 -14.786004 5.269352 21.24123 8.840846 2.7998192 -4.954289 13.098038 15.901249 -7.1331515 -3.0960934 -5.060366 5.966844 17.051546 -9.051978 -7.910531 7.7412524 -11.534824 1.3969324 11.77485 -1.6135609 -22.661152 4.470416 -2.1223438 2.4812994 16.234995 4.9300323 3.2085826 -8.894285 -9.924433 2.8808641 -4.3421855 -3.0523531 10.046739 -7.947733 21.667583 8.023222 -6.4813104 -5.7714567 1.0129904 5.7467084 10.309527 -5.605409 -2.0566392 -0.2850233 9.546521 6.3920236 -1.031581 5.385127 -0.7047888 -3.0187662 -12.932017 -5.145946 0.31168306 -5.8537407 -5.1242785 3.2156386 2.2195573 0.08518443 5.146299 5.597159 2.191818 3.9273617 -9.35641 0.73843974 4.7895327 -4.7771854 -0.59637225 -0.9728939 0.7233825 -9.035205 3.5815394 9.325966 0.19297707 0.14177296 -0.22988915 -4.264507 6.3383756 5.1060863 0.24586333 9.582785 -2.4999905 -0.71733606 2.7108264 1.144434 0.23189938 5.8327937 3.723089 -4.697567 0.37350476 -7.6738234 -5.2973995 5.3240476 -7.659264 -6.801808 4.3402443 -5.165048 5.084518 -6.8437448 6.9484735 10.095865 4.263439 -0.83166885 -3.9600909 -1.6169596 1.4189466 -0.9344093 -1.7893658 -5.7018323 -2.1507618 -9.686599 -9.40581 -0.22683698 6.198399 -3.0510988 4.680627 -0.97812855 -1.8755965 -1.8574395 4.119512 6.9928083 1.1109678 2.9510539 0.1608337 1.1469336 4.881093 -11.56424 0.508829 -5.2871966 -1.7319407 -11.325485 -2.8736134 4.0122824 -5.500924 1.6149384 6.040891 3.3486998 3.4979763 2.8867438 4.6086307 0.0058253855 3.074274 13.302746 14.853549 5.35685 5.821587 1.7283915 4.538459 -0.8243786 -11.789429 -7.106778 -5.125371 5.754507 11.039959 -10.950057 -0.4012545 -1.5875903 11.907236 3.315991 2.0514886 -1.4252433 14.133481 -3.290173 4.172932 -12.608157 5.341352 -1.3264712 6.8355637 8.269877	Carminate(2-) is a monocarboxylic acid anion obtained from the deprotonation of the 3-hydroxy and 7-carboxy groups of carminic acid. Major species at pH 7.3. It is a monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a carminic acid.
441803	1.0558513 5.0365043 -0.58868074 -1.5812956 -4.542971 -8.751146 -5.4762454 -2.8881216 7.1605024 6.0666275 5.5028596 -5.426603 -4.618985 15.2110195 4.526092 0.050596386 12.452391 -3.174957 -18.639486 7.7841215 -2.1503313 -15.372185 -6.7357926 1.5625616 -8.990359 1.2594769 -1.1155531 11.746966 0.76613206 -7.9231386 3.251021 -1.0610738 -0.8735565 8.285256 13.134704 0.15006724 -3.0377908 7.306315 -4.5452056 -3.2426102 -6.0635247 6.6363983 6.2061043 -5.7277765 -0.64827514 -5.6572237 0.1683275 -0.54123396 1.1168792 9.19027 7.15111 -8.001877 7.7447095 -1.4607539 6.695655 7.241328 -5.4319663 5.2747946 -4.2595983 -1.5752207 7.0976257 -6.2695885 -4.0868626 14.124829 -4.3728604 -5.501298 5.0869045 8.703981 1.4178734 -4.5504317 -5.649726 2.0053563 -10.345755 1.9181807 3.782695 -3.9863665 -8.18244 11.348434 2.853436 8.867563 -5.0097876 -2.3251426 -0.41916814 7.4921284 1.3033408 -5.281486 4.8189044 -5.1410995 11.3610735 -4.480661 1.245213 0.81780094 -0.8971918 0.85005945 -2.2829716 4.2268276 3.9017224 5.612396 -1.1659487 -5.7864614 3.2960548 -9.066384 -9.187484 0.19620007 10.308563 5.8654003 -1.5373489 -9.747189 -3.7733512 6.9580894 -8.30547 3.1227732 1.7067165 -2.7051246 11.615756 -5.584437 0.43511587 -0.15676779 7.1855774 5.409526 5.4303412 2.1591568 -6.030488 -1.2120872 9.250963 -16.204384 12.637616 2.8099337 -7.192556 8.956297 2.2513137 2.9745653 -9.541933 7.578631 14.502967 4.906862 4.892706 2.3928256 9.474346 12.191249 -5.037683 -1.2153103 -2.796755 0.16586062 8.4591875 -5.2631826 -7.649398 6.9142823 -8.187198 -1.4574476 1.9163228 -0.2962068 -12.27498 3.0180783 1.0751458 1.087171 10.034494 5.2035646 9.137811 -6.9137335 -10.114886 2.5644693 -4.619321 -2.5573852 -2.6147583 -0.41022998 16.409138 7.517514 -12.887088 -4.36697 5.9544916 10.263312 2.0824113 1.3793677 -3.8017116 -2.2458403 3.7933092 9.163258 -0.5034859 2.905759 -5.9591827 2.8826568 -9.051587 -2.1609979 2.210789 -4.3150773 -6.7831445 1.9588593 3.67287 0.7761668 4.9127526 3.5976768 1.5391304 -1.651574 5.743604 1.2254902 6.4388585 -1.7230269 2.0052261 4.8818355 2.6291673 -0.5129252 3.4197593 11.109266 4.649722 2.59223 4.2860823 -0.8197692 4.6306415 6.1574755 1.5377634 -0.30150864 -5.799761 -7.7571363 -1.4444257 3.7854006 0.8758791 3.0746598 1.1653771 -1.7708741 1.7631629 -8.753609 -1.5357726 3.2451773 -2.3643222 -9.759333 -4.017211 1.2146571 3.5920527 2.4551334 4.0422206 3.145496 2.7199478 -1.7812371 -1.0068455 1.7510748 5.2690396 -1.0101206 -6.350873 -8.845634 -5.1629624 -0.14169218 -5.5190845 1.3566555 -0.34978423 -3.0372217 -1.0208657 0.98047626 -2.174417 -8.856859 1.3888001 1.4988787 -4.4123425 2.227039 3.9525788 7.8698306 2.970628 -6.1903167 0.20245862 3.1337729 -8.440839 -0.98860973 -4.4925094 0.45784262 -2.0533147 -4.21821 2.056458 -0.38343042 3.0397704 -1.8774989 1.9315548 -4.037483 -1.1972764 4.987416 8.353375 2.145722 1.2427169 1.5593398 1.1029159 -1.6477805 -8.46961 -4.2834115 -0.88773894 5.051503 3.320514 -7.470996 -8.308745 -0.505514 9.310216 3.374906 1.1176403 -4.326756 17.375977 1.0930393 -3.943478 -13.318839 1.8428435 -3.3141408 2.5058575 8.836848	Nigakihemiacetal A is a quassinoid that is picras-2-ene substituted by hydroxy groups at positions 11, 13 and 16, methoxy groups at positions 2 and 12 and an oxo group at position 1 (the 11alpha,12beta stereoisomer). It has a role as an antifeedant. It is a quassinoid, a lactol and an organic heterotetracyclic compound. It derives from a hydride of a picrasane.
49855250	3.0685494 6.475488 -0.1001573 -5.758706 3.4980838 -3.24566 -8.200123 5.0800476 -9.232179 6.8335285 11.8048525 -11.088999 4.0697503 5.2333226 2.2180634 -6.218736 3.0848053 1.4586033 -11.132802 5.2396474 -5.640201 -4.02742 -2.0367234 -11.208471 -3.0064194 3.4820921 2.9054613 8.253 -4.6158037 -9.125068 0.3794808 -1.6120149 -2.0355074 7.2484612 5.0665264 4.8970866 0.85462874 8.391453 1.3828906 2.6075368 -1.9936024 -2.5009744 -1.8956707 -3.8668394 -3.004582 2.2913043 4.7441754 -3.3866763 -0.20874396 3.6589491 7.081642 1.0850838 1.8153019 5.4384813 -0.71316963 -2.9602506 0.4278643 -3.2271643 -2.777082 -2.2128334 -1.9439075 -3.481391 2.3722653 7.3601856 1.2963142 1.9904003 -0.26853228 -1.8440764 0.39847603 0.24344215 1.6255038 -2.7276773 -6.8581066 2.1434064 -4.3945584 -0.5890407 -3.464896 6.7260375 7.7454815 6.218441 -1.7249212 -2.7852385 0.014417276 5.1244025 -0.09118783 -1.0606208 0.5005722 1.6187215 9.540569 -3.6584153 -0.58142865 1.1265508 1.1370579 -0.19108972 -0.21591827 1.6111568 1.0368223 -1.4009933 0.59974796 5.4303083 0.8052471 -2.2045774 -5.2331553 0.009483352 -2.6319866 3.6563601 3.2411296 -2.3172534 -0.43707526 6.6993194 -5.156316 -0.78138 -9.875207 -5.5001907 5.423186 -2.7219846 1.0060853 8.077277 1.8881725 8.992496 7.526802 -1.6890771 -4.656496 -1.7628725 7.3874173 -9.984893 9.821879 7.705274 0.50450814 5.925649 9.397694 -4.024703 -10.547501 5.9198775 8.345897 2.1825354 0.39272347 -3.6226733 9.103124 5.6371174 -4.838676 1.4340414 -0.40356076 2.6697328 7.726699 -10.138384 -3.9856856 6.2704773 -6.183355 2.1519053 4.8623343 -1.9481318 -9.83611 3.0275428 -2.9713116 -2.3060496 3.6662538 3.9960353 7.669016 -5.6814575 -5.8766365 0.47731382 -6.847372 -4.658336 9.468271 -2.5443954 8.515742 8.353968 -3.8106918 2.0855463 2.5291474 4.5857654 5.104025 1.5225424 0.24994636 -1.9152116 9.491309 3.1726985 -9.643426 -4.527492 5.9608126 -0.65793425 -6.4369082 -0.46810824 5.651995 0.190667 -5.3388247 4.415314 -1.5598557 1.4666963 7.24473 3.659319 -1.7464603 0.23593207 -0.4545194 0.10402927 1.260568 0.36776292 2.9682562 0.9796067 1.8159403 -6.116446 -0.17550257 2.2872605 -0.92715824 -1.3414915 0.87698954 -1.0709604 4.5661244 1.9347693 -3.893838 7.1272116 8.969157 0.029666528 5.6946454 1.4776474 -3.243357 0.35166654 -0.51374805 -2.696639 -0.32240856 -3.764131 -8.223014 0.9153895 -10.522447 3.090885 3.4017334 -2.9719162 1.2781445 -1.7599791 0.7627076 6.012005 -1.425714 -5.628647 -0.44087118 1.7941844 1.2937924 -0.45516998 0.049988747 0.57652986 1.2885362 -3.767981 0.38717136 -1.230331 1.4168645 -0.29277304 4.2605214 0.5721753 -4.34268 5.7789254 4.7924986 2.907968 5.175678 1.3845148 -3.9854536 -3.5387623 5.1773615 -4.583703 -1.5117841 -7.7025256 3.447843 -4.512989 -6.786007 0.020221844 -0.89162016 4.687363 2.3297434 -0.9369624 5.6513977 3.125137 0.23869884 -3.6777275 3.7036994 5.364325 7.7836547 -1.1599844 0.1333863 2.932109 3.600168 -1.841524 -7.0588684 -3.3930726 -2.7944999 3.7120512 5.7964706 2.36256 6.3261476 -2.7024992 2.8891785 1.4516239 2.9253032 2.6812735 6.266212 -3.1190171 3.7194104 -6.8801003 2.5123549 3.930234 2.675275 3.9141395	Pracinostat is a hydroxamic acid that is N-hydroxyacrylamide which is substituted at position 3 by a 2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl group (the E isomer). An orally available pan-histone deacetylase inhibitor with demonstrated activity in the treatment of advanced solid tumours. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and an antimalarial. It is an olefinic compound, a hydroxamic acid, a benzimidazole and a tertiary amino compound.
45267323	4.7541275 7.148312 -0.86336887 -2.278721 -4.173827 -6.334636 -3.8534126 -0.7780882 4.8277864 6.805791 5.8434286 -6.507441 -4.1353154 13.261147 2.409979 0.27765965 14.810195 -3.9299648 -13.079281 4.982174 -2.2837744 -12.788488 -6.005159 0.40359002 -8.39353 1.8900068 0.8987937 11.390562 1.8704064 -5.026356 1.5101568 1.0757135 -0.23754749 6.861371 11.79332 -2.123053 -1.9222777 5.2238965 -3.6334035 -1.7886035 -7.278082 2.8111944 9.601194 -3.9451718 -3.3866887 -3.4431133 0.28388193 0.59913635 -1.0175438 6.504311 6.9159894 -5.4073024 6.304669 0.23693852 5.063311 8.386912 -3.3268094 6.8860054 -2.531222 -1.1714942 7.3522844 -5.8306403 -3.4928548 11.738809 -4.3027983 -3.1628098 3.4988015 7.161346 1.1689166 -5.4821057 -4.802917 3.7109742 -8.330571 0.5388288 3.8689382 -5.0648937 -5.4386845 9.765152 4.0182686 5.024415 -3.6596153 -2.3490589 -1.4905816 7.64812 1.43208 -5.3081164 5.661136 -4.2508063 9.693493 -3.5153365 3.510593 -1.1280907 -3.303491 1.8423297 -3.14818 2.367634 3.2700858 4.350589 -4.833937 -3.848446 4.4667525 -8.126129 -9.401863 1.506976 9.69497 5.7178636 -4.983157 -6.229849 -3.491675 7.5215955 -8.116459 4.2803335 7.068012 -1.4094156 8.401808 -7.639609 -0.50054705 -1.6066428 7.8233805 7.3600526 3.3769794 1.9893321 -6.1417036 -2.924447 7.837794 -11.632986 9.62697 2.7239094 -6.3832307 7.21657 0.5383727 2.1208835 -9.348025 4.3351874 13.168285 4.1941895 5.147347 1.6125596 8.400703 9.12711 -5.7480736 -0.90752304 1.3794222 2.945272 6.4757285 -2.43126 -7.6595736 6.552823 -7.5718846 -0.8728551 -0.2805789 -0.6415271 -9.557976 3.4088385 4.1000557 -1.1219386 8.021486 5.5193386 7.6550407 -5.7834578 -7.17887 2.351393 -4.8148246 -2.9954011 -9.48413 0.22579052 14.448889 3.2550287 -8.324438 -5.188554 1.1562781 7.091158 2.4848385 0.2839193 -2.8186166 -3.604299 0.7306784 6.715538 -0.40745842 4.6722946 -4.2767286 3.496446 -7.5688 -0.45038527 3.4611297 -2.4493961 -5.7203627 -1.1543949 4.334552 1.5251577 7.8321676 4.3286023 2.598383 -4.0218806 3.4806767 2.5866616 6.443939 -1.0540346 1.7946688 5.2645273 3.8939083 -0.030757278 3.5174508 8.191611 4.0837436 1.532649 4.6646338 -1.9052438 4.4580817 6.168468 2.2873766 1.9935302 -6.5944147 -6.593734 0.3016133 3.8289182 -0.55277485 -0.3798797 2.146694 -0.8001396 3.1020281 -7.5119314 -2.3980904 2.2748067 -0.51947665 -9.401955 -4.736589 0.27827096 2.14615 4.2134924 2.0402918 1.311542 4.1124797 -0.25080281 -1.5053705 2.1646857 5.7766433 -0.15274453 -4.1076727 -8.07023 -6.123029 -1.468212 -6.668987 1.6123459 -2.9672115 -2.3647068 -0.8341592 2.8856733 -2.5755084 -6.7420278 1.4708198 2.6677194 -6.28009 3.3713062 3.4320793 9.533495 4.8335266 -5.6226234 -0.0930899 2.1171923 -8.300817 0.074457034 -3.545543 -0.40898013 -4.190634 -4.6746283 3.164247 -0.40588734 3.8459644 -2.777956 0.09678915 -1.657284 -2.7857428 6.791985 7.724761 2.4962232 -0.8104331 1.5382593 -0.59500885 -4.0472856 -8.65509 -4.854146 0.78749675 1.110425 -1.0105795 -7.0826125 -11.891644 -1.7387662 8.851487 4.0881824 0.8183175 -4.4286156 16.238194 4.432912 -3.1321726 -12.772003 4.2619705 -3.614678 3.0996046 7.0366845	Minheryin G is an ent-kaurane diterpenoid isolated from Isodon henryi and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an ent-kaurane diterpenoid, a tetracyclic diterpenoid, a cyclic ketone, a secondary alcohol and a bridged compound.
86290122	-5.211338 3.5016084 0.9200154 -1.4495845 -0.34517342 -15.250353 2.8147285 -1.6805029 8.882123 4.3912873 0.2143442 -2.8199835 -7.7921844 3.8098168 3.968843 -0.40709072 5.254634 -8.765595 -18.721678 8.219711 -5.4997625 -15.644632 -9.03378 -3.243387 -5.8942204 1.5675397 2.6671958 5.570269 1.8318269 -6.9191194 2.9572825 -2.3552568 1.7121848 7.5877028 13.102744 1.4590187 -4.4528303 8.318672 1.8421106 0.97874045 -7.330639 4.9383354 -1.2033241 -0.17055215 -2.9252656 -1.9420557 -0.8247996 5.1674924 -0.36358675 17.609993 6.4231973 -2.7030408 9.209925 1.3358411 14.170244 0.54182774 -3.3760774 9.988889 -2.6389918 -1.218046 4.9237757 -5.084182 2.6894886 4.2938037 -6.8115597 1.9590647 5.5919547 3.920531 0.17808066 -5.667453 0.7970422 3.104117 -13.607736 2.7339766 -1.1649323 -6.1097584 -16.3161 7.4832997 1.6061044 3.1224997 -12.335519 -5.756061 -5.3974934 3.9851944 5.8373947 -4.1585097 5.9714007 0.45491332 7.3337693 -1.9064445 -3.195704 1.2221676 -0.09046812 5.715526 -3.432156 -1.4226831 7.4889865 1.8124452 1.4102997 -3.9641428 9.043425 -2.6103354 -11.009962 -0.71165913 8.079923 2.459322 -3.900464 -0.82107145 0.0899048 6.270778 -8.219617 4.3495393 0.62271017 -0.5083661 11.221158 -8.547693 -1.1456786 6.519725 7.692919 6.2894945 5.790546 2.8072875 -6.230338 -3.7052243 7.025775 -15.427041 16.041304 7.0375576 -11.003582 7.631513 0.4116244 5.0930605 -13.9531355 15.988478 16.408298 2.3525803 2.1098843 -3.478572 15.649064 12.30659 -5.1737432 -1.5662322 0.9443739 4.1571407 16.23785 -7.223464 -5.8461347 13.772364 -11.053508 0.00607571 4.638458 3.3416252 -8.719665 5.416558 1.0008289 1.0859026 15.100084 6.862677 16.663551 -5.295663 -16.26762 1.430095 -7.8477974 -0.6412522 4.2526846 -2.25567 20.6608 8.653778 -11.768482 -0.32943463 7.5599203 10.940539 5.885804 1.3278673 -2.9507709 -1.2409798 11.455237 12.822534 -3.6447768 -3.2005672 -8.24121 0.9445029 -8.461974 0.9190491 -0.15179965 -3.163663 -0.8216717 -4.374797 3.2716312 0.22027668 6.272731 4.3853455 3.7022672 4.436955 2.1843946 3.5826821 2.3659902 1.092397 2.6646323 1.9679276 -0.5595725 -1.8788404 4.23181 11.887499 2.5464873 0.04936821 0.086610354 1.1076546 0.16651407 4.808113 1.5690428 -2.6382282 -4.5760293 -2.4825003 -3.660119 7.6833186 -1.3731863 -0.04755892 2.6325397 -2.8798778 -0.708089 1.6529905 -2.2703514 7.6077843 -4.1093464 -6.569611 -7.5090065 3.8736672 2.04105 5.080031 -0.88381696 1.9254689 0.32987007 0.07943764 -1.8089197 1.6376603 5.973026 -1.2584493 -11.515754 -5.753701 -1.7881153 1.060855 -1.171859 -3.2119842 6.19764 1.4755152 2.8269963 -5.208577 -2.7653756 -3.5804386 4.087392 3.0827568 -4.7389374 6.721191 3.2822597 6.1377726 1.4755412 -10.324454 -3.336109 4.1025634 -5.433355 -3.9430966 -0.16875753 -2.0580938 1.0449042 -1.111063 4.8733454 5.713669 10.0772 -2.3477623 0.95550364 -2.071369 2.324347 1.9614489 10.573282 8.657897 -2.9793987 -4.4750414 6.0139604 6.206785 -3.253418 -0.7142758 4.1925545 2.4414456 7.049296 -7.2191315 -4.574979 -2.5858564 10.061566 2.694742 5.9954877 -7.114312 14.044839 -3.3987856 1.3421524 -14.53984 -2.8559637 -3.0126739 6.3170996 3.1120088	Alpha-L-FucpNAc-(1->3)-D-FucpNAc is an amino disaccharide consisting of an N-acetyl-alpha-L-fucosaminyl residue linked (1->3) to an N-acetyl-alpha-D-fucosamine residue. It has a role as an epitope.
71627259	-4.4718537 26.90576 15.019278 -0.86144406 5.955988 -65.20703 4.7525396 0.2384674 39.231113 12.18956 -3.634632 -18.663784 -32.839794 25.453545 16.13022 -9.524494 16.217703 -23.96048 -81.473145 36.704487 -18.87693 -45.822365 -35.164074 -18.957003 -32.871696 10.797761 4.8340273 20.037195 4.3873715 -18.089317 6.48367 -4.375198 10.478966 28.678091 58.450268 -1.3050151 -16.810688 35.882977 5.523945 0.015039712 -38.654293 7.924373 -7.58659 4.534704 -11.314061 1.3304025 -3.9433126 22.215052 -2.3551285 68.48463 22.049538 -9.11116 31.32209 1.955811 48.154408 0.26518276 -11.685833 27.461325 -11.741912 -7.3464494 10.022904 -25.86047 1.4413716 20.61472 -15.574387 -3.0791187 10.438348 13.026862 -3.7358832 -26.165878 1.8402439 15.412027 -27.260324 18.01667 2.221697 -19.395634 -51.277058 40.725777 -6.2959194 8.408421 -27.25397 -23.109497 -14.584796 9.100459 15.882041 -4.3579903 31.12219 10.206358 26.756203 -14.640533 -2.4685564 -1.8776262 -1.014792 5.6165996 -3.864413 -19.37696 26.42113 9.994771 2.4319897 -8.465423 30.358871 0.317235 -43.24765 -0.8772755 28.69268 16.59203 2.258051 5.9481916 7.435902 14.740249 -22.475332 22.048521 14.430409 -8.424371 48.50942 -30.300411 -15.862311 13.870951 35.24647 26.280075 34.78899 11.633676 -42.666115 -11.069788 17.200266 -68.01165 50.079563 25.886942 -39.880775 26.194416 1.4805442 7.6819096 -33.877457 49.55353 71.0468 16.696701 20.55389 -9.031649 46.38328 42.728317 -29.565523 2.3548782 13.787447 12.436533 73.54316 -23.793266 -28.102407 53.998886 -42.999115 10.025021 34.162086 13.838845 -28.827433 10.642674 -5.2849216 25.461264 59.774555 34.49797 63.812057 -13.5439 -57.800915 4.2065954 -27.012196 -2.9548895 21.414333 -7.391112 93.48209 23.88589 -30.181738 1.3183527 26.781523 35.938625 25.360994 -11.985063 -9.522292 4.0630636 41.143307 36.116146 -11.973469 -6.9776316 -35.360718 8.352749 -32.639614 -1.8066988 7.3265696 -11.075358 13.737837 -28.703032 10.317593 -3.5426416 21.604773 20.267878 5.2117314 22.194818 1.5568321 25.98217 3.0050297 4.83039 7.410963 6.9610043 2.1409707 -4.4318657 19.247883 42.854183 19.539793 -6.041217 -12.501043 1.849067 -3.5064552 27.533188 5.770743 -8.81055 -26.489487 -16.939508 -18.345709 26.358814 -7.8712134 1.6138887 17.125425 -23.230125 -9.200747 -6.7162805 0.6773909 30.450645 -15.98081 -33.207485 -33.85012 6.3040996 16.899479 13.552261 1.8770168 8.701259 10.457417 5.855038 -8.96727 4.320611 42.50999 -1.0345042 -43.994564 -18.937891 -12.608045 -9.118037 -1.5577041 -5.0864015 30.249521 9.279382 4.2810597 -24.780088 -6.5457125 -4.806872 10.554413 9.947507 -20.83217 18.187767 24.521517 28.72992 -0.44481903 -52.27194 -24.533108 11.101659 -24.66129 -20.574148 10.00593 -3.5347648 10.144408 -16.17744 24.82541 13.077021 29.262646 -5.1217346 0.41709644 4.2817483 2.8466551 0.35278118 50.97347 50.753372 -3.7302015 -24.638777 23.96888 18.987011 5.8962436 -15.011027 2.9477394 -2.7366123 34.12994 -28.009584 -19.054869 -15.456734 39.51112 12.154862 12.262379 -15.846376 57.07334 -2.8473434 17.887522 -44.768562 -5.9562283 -13.119567 25.874105 13.674913	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2 is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl unit linked (1->6).
93131	-0.6686712 1.0852193 -1.3580413 -1.3719199 0.2508569 -2.6376889 0.43970725 2.1141837 -2.227452 1.7120438 0.61423296 -2.7023535 -0.041534215 -1.6750726 -0.29775214 -1.4914837 0.9950285 -0.88502294 -4.2994657 2.316478 -1.6215609 -2.7651732 -1.4665514 -3.4050722 0.091278024 2.081856 0.24417786 1.9622825 -0.21644458 -5.0599604 -0.08351666 -0.33082348 -0.6550467 3.9552855 1.9462825 2.0200822 -1.8302633 5.2907386 0.914874 2.9277978 -1.9958993 0.1007411 -0.43213633 -1.138546 -2.839682 1.3398646 -0.1835322 -0.35488752 -0.49403968 2.421149 1.1367944 -0.54699564 1.402778 2.0317297 1.7415507 0.35346195 2.3152769 -0.57513255 -0.527028 -1.806397 -1.5081384 -1.0563864 3.250231 3.7338598 -3.3124528 1.4816906 1.3681694 -0.12662083 0.18730873 0.44337583 0.9815577 1.2361144 -3.8029401 0.95604664 -1.6876895 -0.87906843 -0.91905177 0.41716844 2.2080414 2.82283 -2.2311165 -1.5180457 -1.3967133 2.6582282 2.7445297 -1.158792 0.6541188 3.192544 1.88544 -0.14478938 -1.165929 1.475168 -1.2617692 1.6478372 -1.2791038 0.3352166 0.08263597 -1.8390805 1.424769 -0.017550863 1.0155696 -1.3530183 -1.4229294 -1.0152897 -1.6695307 0.04980196 -0.6410151 -0.90086764 -0.74720454 2.3536456 -2.7177992 -0.027627517 -3.6035776 -1.1434443 0.50721014 -0.6571711 1.1255991 3.3166234 -1.1261991 2.6972883 1.8556848 0.3145099 -1.6630403 -0.43162075 0.59027565 -3.7555356 4.0978217 3.1264718 -0.628347 2.1497579 4.524149 -1.1352468 -3.513686 3.7733994 2.8854742 0.54399705 -0.20699397 0.11400481 5.622563 0.40479428 -2.0209782 -0.290169 -0.37067977 0.9717935 2.8940132 -3.9069657 -1.1417112 3.150647 -2.6208508 0.96542096 1.551312 -0.87696826 -2.081911 0.85607576 -1.0210379 -0.21294531 3.7999718 1.1582032 3.4537058 -1.1742436 -4.383945 -0.20231648 -3.0169694 -1.6300743 0.4406953 -2.5394936 5.4064984 3.772909 -1.6619331 1.7358024 1.0651428 0.95412385 2.6648355 1.6732585 0.88788545 -1.5771458 4.8979845 3.214774 -4.4494853 -2.464013 2.1945953 -0.9713686 -2.8406732 0.6972717 2.6436293 1.3404286 -2.3315866 2.0187201 -0.026976265 0.79667854 4.2840643 2.086363 1.1336999 -0.32467028 -0.42047963 -0.020812914 1.8969321 2.203717 0.8940798 0.01981493 -2.348986 -1.5492162 0.5953572 1.5803641 0.09051336 -1.3311756 1.7033263 1.8428288 -0.37482396 2.1854875 -0.12658255 1.9134663 1.78673 -1.5238755 3.2285645 0.67880726 -2.5309436 -0.106520146 1.2947112 0.20261985 -1.1264023 1.4335907 -2.368206 2.5965774 -3.7009416 -0.4545192 -0.2648395 1.1402916 -1.6952174 0.40680254 1.5739422 1.5671514 -3.4478722 -1.4823391 0.8318657 3.3039184 1.6859311 -0.34605592 -1.8662785 -0.055793636 1.0348147 1.7227657 -0.81470084 0.8898196 -0.6441401 -2.7503436 0.46730044 0.62074023 -2.1293206 0.03368011 3.4352982 -0.2157769 -0.646675 1.4818383 -0.49579805 -0.46694842 2.739516 -2.106446 0.9066193 -1.6323506 1.5555695 -2.5049095 0.76905674 -0.34066558 1.2752182 1.1651937 2.7492867 -0.4958048 1.749827 -0.052032873 -2.2409155 1.2433887 2.9996622 1.855258 3.1166348 -0.58497584 -2.4893332 -0.6792235 -0.8227806 -1.1402284 -3.072304 -1.0017395 0.9828595 -0.6091498 0.87502766 -0.88437694 2.6088614 0.033949032 1.2744105 -0.904855 3.8597007 -2.1966424 2.6482916 -1.0938892 -0.22811705 -4.270861 1.2574499 1.4370387 3.494163 1.8065207	Glycylsarcosine is a dipeptide obtained by formal condensation of the carboxy group of glycine with the amino group of sarcosine. It is a tautomer of a glycylsarcosine zwitterion.
14284603	-3.0383496 6.3745623 -3.304776 -5.0820847 1.2935926 -18.184137 -5.695291 2.335273 1.4498241 3.5236917 12.128138 -13.81594 0.72086996 21.031456 15.531719 5.0883946 13.260256 -0.8587351 -24.5608 10.409287 -6.436447 -15.951043 0.6076231 -10.973621 2.0878272 2.273356 2.5163805 17.76 -2.273114 -1.0985316 1.8368374 -4.2956014 9.640804 10.6437235 4.8998747 2.8835592 1.8890148 4.466561 -0.22002196 -7.4162917 -7.6781135 2.5266333 -0.3896158 -12.35286 5.751594 -6.3013716 14.127769 -7.3309383 5.355249 19.891129 10.861156 -1.4869344 8.203615 5.10449 0.20072979 8.136406 -17.256077 -2.0991218 -4.6967816 -3.6498353 -4.8808055 -7.1839185 -4.0466366 5.7769055 -0.44984877 -8.0269 5.034817 6.5838947 -3.8362327 6.2627273 7.8088155 -1.5823649 -1.1228827 2.1267967 -1.9728143 -12.030852 -15.613545 22.068287 16.602242 10.220469 2.9909222 -8.717543 -1.845777 -1.6681556 3.4692924 -5.1321573 -0.6936695 -7.3780017 20.457884 -7.4817305 0.08516072 -12.000415 -2.4078782 0.3563419 2.4334073 4.3207126 4.527535 3.784836 -9.595663 -2.120661 6.2429814 -17.151623 -18.494787 -2.4862802 14.879666 4.0867486 -4.4070497 -5.2909184 5.075217 -6.191681 -10.086928 -1.719237 -0.5976802 -0.543376 17.77581 -11.973276 0.28920892 -5.047262 6.540026 14.181944 9.727954 1.6847261 -12.206703 -6.1260242 16.292673 -16.255518 10.881135 10.724175 -13.357103 6.621111 1.3537672 3.2771063 -17.556576 -1.2120286 24.460468 13.332336 -1.845264 -6.860289 10.217605 16.122137 -7.8942747 -3.7925475 -1.2944272 9.218651 20.268217 -13.623565 -4.285578 2.8045537 -15.846616 3.4711547 15.940782 -3.8024945 -29.229982 6.7663784 -6.932364 6.735756 17.685413 3.0543394 -1.587757 -15.817296 -9.7547455 1.6801796 -1.1245108 -6.8077335 12.829523 -5.2420244 26.568403 9.28248 -6.092035 -12.956776 -3.017883 6.398517 14.5483 -5.012567 2.1715164 -1.1435591 6.455339 5.012052 -6.37165 11.464125 3.8766048 -4.3057027 -21.756605 -7.918167 7.5771403 -6.8359 -6.345554 0.5561728 0.07426329 5.171582 7.04947 0.8736806 2.812039 3.5180335 -14.825321 2.3313708 9.684426 -6.375256 -2.523253 -1.9886168 7.579613 -15.854053 7.4483066 8.724909 -0.52932626 -4.2281466 -3.9618733 -4.695873 8.660031 5.6798353 -1.1356109 10.216307 -2.7851439 -6.680344 4.13912 3.147911 -0.639502 6.504553 -0.26538074 -9.264284 6.319974 -16.148409 -7.9361405 1.0947053 -11.011023 -8.607977 6.903501 -4.418061 2.1783977 -8.374169 12.897818 13.610303 7.0419154 -0.36350128 -8.753102 -0.16064778 -4.2113614 3.1593251 -2.102138 -10.241301 -0.123578735 -12.434834 -11.2661915 0.9789191 7.1709423 -1.9141794 1.1308795 -2.2137175 -1.6016437 1.38963 4.0726914 16.204948 1.5260696 7.357345 -3.8838465 0.7297066 4.4561124 -16.604876 -0.98590577 -5.246231 -2.8671734 -10.6495 -7.666169 4.7054887 -15.825862 0.51344967 2.4023402 2.6559274 3.728277 10.239144 6.5704956 -6.1044035 -1.3627896 19.214949 16.163122 -1.9242991 8.844792 9.163097 5.958498 0.25852117 -18.950703 -10.99522 -8.630219 10.232666 14.312342 -14.876493 1.5474125 -2.821408 16.787743 4.718268 -0.81523085 -1.6002216 16.445171 -1.0728261 3.0779748 -13.624643 8.729572 -10.912216 7.036191 6.977406	(-)-epicatechin-(4beta->8)-(-)-epigallocatechin is a proanthocyanidin consisting of (-)-epicatechin and (-)-epigallocatechin units joined by a (4beta->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin and a (-)-epigallocatechin.
86289711	-0.101944074 12.18639 1.4718965 0.38830972 1.8286457 -21.159668 1.0033617 7.4834676 12.74393 3.909976 5.186393 -7.495514 -5.951506 11.218316 2.335133 -5.1975474 4.549501 -2.8734465 -24.425274 11.909547 -10.937572 -15.778002 -13.037486 -5.9849935 -9.902789 0.31869766 0.45772606 9.096153 -2.4899046 -9.940136 -0.16084202 -2.9725666 4.519886 9.509632 16.739594 4.0746193 0.4929228 8.451264 -0.67788184 -1.1766254 -8.648507 6.564649 -0.8671467 -4.2697563 -8.265707 0.0008500926 4.1167173 3.745352 -1.5371066 9.610972 15.207438 -3.7827718 9.424406 5.428868 13.339932 -4.4056926 -4.0421805 -0.4064916 -8.475401 -3.631332 4.1993318 -4.6979265 3.3411932 5.827578 -5.9813123 2.874124 5.6967053 5.287419 3.8497906 -4.957457 2.6499877 6.393799 -13.314541 4.246928 -1.5093141 -3.8168442 -17.86228 10.444655 2.7030118 5.2422795 -6.7456536 -10.914424 -1.9315761 2.1390266 0.8154164 -2.2798116 12.43147 6.0496144 10.26855 -6.069625 -2.8506641 -0.6434097 2.7557611 4.0149 -7.409074 -0.7325192 11.969545 0.029195055 1.5738692 -2.6467874 7.301324 2.424488 -15.618186 -1.9802601 6.395471 -1.1052231 1.860666 -2.9514663 2.3557081 11.540832 -10.856416 -2.3305614 -2.1795263 -1.969234 16.25992 -4.113681 -1.245389 -0.6768553 11.866482 8.405662 12.211024 -0.86727923 -18.687668 -3.6937585 10.065762 -18.821817 21.251919 11.717429 -3.9480906 13.684186 5.537081 5.127954 -16.305397 16.136805 24.314774 3.8439436 10.931218 0.111583054 17.707117 16.311295 -1.0726818 -3.9205441 1.3567674 8.0326805 24.466955 -8.849862 -3.83298 20.897608 -13.909128 0.2181961 11.993594 3.4944131 -20.505663 -0.012737989 0.17113142 4.224501 18.275848 11.3254385 16.03261 -7.6774607 -13.701297 1.8939117 -17.431007 -3.7442403 6.477922 -9.156864 27.797201 7.842914 -15.416051 -2.718415 7.8231444 10.253874 11.192057 -5.6314764 -2.5523155 -4.8725047 17.259502 10.276663 4.392738 2.6545231 -6.2367744 1.9485527 -9.632667 -1.8005558 3.2718148 -5.7628665 0.58102393 -4.159088 2.9088123 -4.4767094 10.393874 6.9417405 4.6131783 2.4146097 -4.2260075 6.3129153 4.7693567 -3.089713 -4.3836756 1.0971334 -6.416809 -8.862167 6.5748386 15.192629 7.0499945 4.7766743 1.2547181 -3.322235 5.8026323 9.802858 3.8993597 -1.4326873 -4.6776724 1.3667359 -3.8304176 7.05399 -1.9367503 3.393228 7.0866027 -3.9715834 -3.741607 -8.179862 -5.5259647 5.693978 -7.0558424 -10.437887 -6.712737 -1.7266176 1.3091179 -1.4323545 -0.44578063 6.7108707 1.9331458 1.2229211 -3.8344126 -1.8298666 11.544141 -2.7798088 -8.193219 -5.7771463 1.5292963 -4.6641173 -4.59168 -5.063177 9.479384 -0.8169452 3.6846354 -4.1716833 -1.8364156 -2.4851325 8.285111 5.766172 -1.0146184 3.454393 2.1573424 9.705743 0.83607644 -14.885321 -5.454554 1.1357715 -4.491538 -5.302252 -1.3939381 -1.0586056 1.1361816 -5.5568395 3.7172117 4.069165 6.47207 -2.2545762 2.6890326 2.4360495 5.449293 -1.0157417 16.127035 11.279331 1.8088518 -8.8315 3.4882336 5.827466 0.36298454 -7.735623 -4.9559574 1.9960291 9.819345 -10.944438 -3.9418669 -6.3940077 10.096 1.418518 5.430975 -5.0000167 17.25521 -5.553166 4.2785707 -12.83049 -4.8784814 -0.20172682 5.2744946 7.8840733	UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose.
16091520	-2.2162216 6.6350584 1.5677221 -4.4803133 2.9990613 -14.972349 -3.7046947 3.6234627 1.8737373 3.7228723 4.388977 -8.09082 -0.94471663 10.021914 7.1058245 -2.059704 5.822442 -0.91887724 -18.11425 7.847865 -6.5693855 -10.367222 -3.649054 -10.188879 -2.1521084 0.53264666 1.1400319 10.227539 -3.5377452 -4.4724298 -0.7338037 -2.8137167 3.7408195 5.790392 7.214502 3.6116424 -0.43298414 7.9556932 0.57825196 0.5714642 -7.553849 1.9872285 2.006607 -4.3605013 -3.2729957 -3.0145183 6.6849346 0.49432567 -0.122351624 15.128087 8.540765 0.37386757 6.456395 2.9558697 3.8946295 0.55088085 -6.5434017 -1.2552241 -3.8454478 -0.95498234 -2.1953275 -5.676733 -1.4568524 4.294589 -2.4945529 0.28736866 0.9432875 0.5915555 -0.7596915 0.7876784 1.9837875 2.9708316 -4.1584406 4.6424475 -2.1713853 -5.658826 -11.686919 11.84362 4.049095 6.9224205 -2.2775092 -6.609074 -1.0717866 -0.23905489 2.0916853 -1.8443142 4.5693 0.42348856 11.178058 -5.0110655 -0.6776304 -4.8649616 0.023899727 1.2382646 0.8685398 -2.2124567 4.7740006 0.9728928 -6.188265 -1.3708731 4.2468147 -4.2206717 -11.871691 -3.527929 6.9741006 3.4880073 0.035619963 -4.426445 2.8925488 2.7868168 -6.6957192 -0.54643655 -2.6005533 -2.1675687 11.863145 -7.133073 2.4672058 1.2094696 5.515516 8.892571 6.801704 1.5105982 -11.081462 -3.697706 9.329352 -15.73233 10.134211 9.81984 -5.44494 5.2258697 4.970779 1.7760116 -10.652879 6.605646 15.947078 6.778368 -0.09523679 -4.1110673 10.976091 9.447319 -7.0139265 0.32783413 0.523873 5.1860332 19.181568 -11.453695 -4.4097185 8.2277 -12.172118 3.9834683 13.069152 -2.1600645 -14.213462 2.5737638 -4.6111174 6.1418796 12.599226 6.8689747 10.024707 -7.8919086 -11.09786 0.46535003 -4.969402 -4.5540376 9.061454 -3.342514 22.433886 6.793612 -6.651606 -2.1538906 3.9933379 6.692908 8.930681 -1.9289649 0.5208881 -2.2878354 10.790122 5.2008166 -7.917631 -0.95450854 3.0185516 -1.0895079 -12.199189 -2.2139325 5.4622016 -1.8676797 -3.855776 -1.328413 0.032776043 1.7628611 9.982659 2.8875601 1.3286743 1.7189398 -5.1920443 2.6398644 4.2172813 1.1108338 0.5575289 -0.51968956 -1.5559833 -9.403935 4.7178283 8.220524 1.8271793 -1.904273 -1.4170253 -0.6014019 4.88941 7.0333524 -0.9098562 3.219389 -1.6805983 -4.0549254 0.70485973 4.4171734 -5.1911316 2.3598049 3.5747695 -6.6410646 0.66127354 -6.8513026 -6.6582594 3.4690819 -9.865161 -3.464456 0.67544067 0.16995919 1.3583996 -1.8645217 3.874213 8.78104 2.1378558 -2.4196396 -4.1688566 1.5463448 5.2300553 0.7053099 -5.8548913 -3.7096572 -0.15804103 -4.364348 -2.3612552 -1.3381058 5.4971743 -2.1610625 2.0897763 -3.6268792 -3.6557202 1.9431034 3.4333708 7.350968 -1.5406694 1.950493 -0.66812575 2.6198452 2.9118207 -12.132119 -3.2568004 -3.9658632 -2.8050466 -7.4550934 -3.204111 1.2864509 -3.9929228 -3.147961 2.0728486 2.5764751 4.7583704 2.7345762 1.2037574 -0.5440634 0.62364674 8.652933 14.891101 3.7324848 1.6841187 0.48486334 4.2488093 2.3375003 -6.3587117 -8.48411 -4.47632 4.5691752 9.636505 -7.0902867 2.6480966 -3.0122313 11.192793 2.0172496 4.5047555 -1.0207614 13.150378 -1.473842 4.106032 -9.754 2.526497 -4.0291357 5.5556736 5.4739676	Ternstroside B is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(4-hydroxyphenyl)acetyl]oxy residue at position 2. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a member of catechols, a monosaccharide derivative, a phenylethanoid and a carboxylic ester.
70678643	0.20527948 3.3302166 -2.3459122 -0.031148061 -2.7186875 -4.409521 -2.247148 1.1672412 -1.3899963 3.5441554 2.4432838 -2.6590602 1.0376786 2.0836632 1.9843632 -2.112787 2.069978 0.47056055 -5.308699 2.3895738 -1.9429874 -5.1035576 -1.7893544 -2.2539067 -0.82868737 0.15965119 0.45909345 4.080179 0.035843253 -4.5734787 -1.6630839 -2.1930323 1.9241099 3.2263186 2.337317 2.7735248 0.34858632 2.113177 1.4444305 1.7118633 -1.213949 1.7768029 2.6205966 -2.2107434 -1.2069693 -0.15959105 1.2905915 -1.1689858 -2.1414618 0.8431265 4.5071583 0.109214686 2.6779912 2.64129 1.0038564 1.4016987 -1.3939706 -1.5135844 0.20976254 -0.91588914 2.2214017 -1.2882166 -1.3193706 0.8645307 -2.2724864 1.8573027 2.3237965 1.654071 0.2545772 -0.046205886 1.9730803 2.0193465 -2.7238958 -0.6100203 -0.55319405 -2.5540178 -2.9351745 2.3580933 2.1633263 3.195631 -0.67943794 -3.1893795 0.77297735 2.1808844 1.8178617 -2.935761 -1.3567728 -0.80590487 2.7583754 -1.1388544 0.027090304 -0.41322693 0.9751693 1.1812032 -1.3574291 0.8523265 0.7440306 -1.5444175 -3.6731281 -2.0097363 0.12272368 -2.8716073 -3.3356984 -2.1612418 1.7949483 -0.18583629 -1.1327487 -1.5829626 -0.15344752 1.6430223 -1.1947999 -1.318655 -2.7575269 -0.56497896 1.4153645 0.30022207 0.75554276 1.106278 1.3649666 2.5205429 0.88928205 -1.2568136 -1.7053554 -1.443048 2.2300591 -3.6370509 4.147066 3.239725 -2.0706031 1.8500109 2.9885507 0.5887321 -4.3983297 1.1993358 3.9344156 2.0162086 0.7802675 -0.6852009 2.981021 2.6253388 0.61625826 -0.06575094 -0.33188736 3.2443237 4.3630443 -3.252565 -2.3615038 1.288078 -0.5750271 -1.013986 1.61344 -3.0005298 -4.6945806 0.6640235 -0.17329794 -0.5174631 3.3732135 0.5010963 1.0375134 -1.5889099 -2.7215343 1.4889925 -0.52179897 -1.6343766 2.069887 -2.5247722 5.686719 2.907218 -4.4734416 -0.8092469 -0.47756886 2.1392548 2.9022179 0.14873105 1.2520247 -0.8978585 2.963794 1.1254165 -0.69979113 0.5914558 2.1079903 -0.003916323 -5.2537746 -1.791068 0.6838251 0.28748608 -6.0107555 2.0073395 0.22680008 0.053720415 3.2414167 1.4017906 2.2223368 -0.20101595 -1.0728937 0.79954195 5.511722 0.94677514 0.798407 0.36050946 -2.709024 -3.4827724 -0.28844097 2.778545 -0.20715708 0.1770421 1.7937465 -2.4211266 2.23321 0.7828773 0.3447348 3.200038 2.1323056 -2.0540285 4.1709623 -0.8790513 -2.3409483 -0.8617318 1.2541223 -0.651033 1.2281567 -0.6762883 -2.8148487 0.95522153 -3.2066593 -0.1348339 0.7172221 0.1163923 0.27822602 0.15330076 2.1028268 4.2363963 1.4893723 -1.6617908 -0.12889434 -0.258568 0.26188546 -0.983497 -2.3421004 -3.6771326 -0.9771371 -1.5379626 -3.460103 0.72159094 -1.2603549 -2.794878 0.7706583 0.5910707 -3.8703773 -1.6363877 3.2926085 2.2602415 -0.07873877 1.7472804 -0.19950123 0.24176225 3.0464299 -0.4217741 -0.31055167 -2.928773 -0.33916274 -3.257385 -2.238879 -0.2232509 -3.2001042 -0.53387135 1.8843752 -1.0435563 0.9070107 -0.28479648 -0.19422773 0.30201942 0.5654789 3.1883974 2.216803 -0.72076005 0.24787557 2.069192 -0.3062296 -1.0481341 -4.3798795 -0.3312966 0.51743525 2.6549962 2.015924 -1.3879238 -1.0201708 1.5967841 1.9530084 1.7380812 1.0883632 -0.3191546 2.4563365 -0.8568438 0.98193616 -1.5889108 3.062792 -0.28539628 1.2540249 3.013782	2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 5-oxofuran-2-ylidene group. It is a 2-oxo monocarboxylic acid and a butenolide. It derives from a pyruvic acid. It is a conjugate acid of a 2-oxo-3-(5-oxofuran-2-ylidene)propanoate.
193491	5.9268737 20.795921 1.3844818 1.0934906 7.510948 -24.143139 1.2096468 14.056475 13.851669 7.745286 9.467226 -11.394033 -5.8839784 14.278397 6.013884 -3.0524693 5.908766 -0.9767136 -27.775244 14.36447 -14.167204 -12.565593 -19.6148 -3.8547955 -14.511779 1.8907455 -4.2421684 11.619901 -2.1621776 -8.601614 0.4993133 5.3168707 4.86954 7.3531604 18.981487 1.4216275 4.6298823 11.521279 1.5247594 -7.9295945 -11.383236 6.863391 -6.780684 -8.273155 -14.364684 1.5044429 6.5834203 -0.24492988 1.3554775 3.9973083 16.748425 -5.629813 8.71404 8.262631 15.76069 -5.433059 -3.6301188 -2.6082041 -12.024071 -11.361235 3.308675 -7.0796967 9.4947195 12.09589 -5.892494 0.6628698 1.8884937 0.7678961 6.8108344 2.4932652 2.4025686 5.7228327 -19.76529 7.6748524 1.6355374 2.230259 -17.455265 12.092893 3.2298088 3.8885896 -2.3025143 -7.6029315 -0.38969812 3.4164267 -4.043971 0.097334355 15.601876 3.3785675 11.189325 -10.223483 -3.8235621 -5.111109 6.288815 -2.223732 -7.8517966 -0.47733518 14.683243 -4.035479 8.151476 -1.7882214 11.157483 6.7656336 -14.212814 -1.3300068 1.7904212 -2.7567112 5.019025 -0.55429125 7.2893353 15.712557 -13.877133 -2.2418163 -3.8233395 -2.3037314 17.45326 -2.4437785 -2.4658453 -1.066603 14.332664 6.7694516 14.675227 0.62177426 -28.567692 2.6268895 9.235018 -16.1562 24.79968 11.848468 -4.310962 15.856906 5.0978913 6.074896 -16.543247 15.289509 27.403297 1.0484036 14.432126 -0.2138311 19.65153 15.49066 1.6037488 -2.8326297 1.2870004 11.057479 21.87916 -13.185403 -4.4469037 24.609478 -20.478863 4.209356 16.874853 2.5852923 -25.08299 0.12323701 -4.0239186 7.935639 19.551996 18.365198 17.069523 -8.282699 -6.929276 0.8126649 -23.620533 -2.6486628 4.5342083 -11.773932 29.747616 5.223988 -9.442596 -4.7617292 9.097606 8.106875 14.28029 -8.280427 -1.6740605 -4.6768937 17.466007 3.2748446 9.240558 4.849795 -7.2501197 -0.672745 -3.850899 -5.1561646 11.543093 -0.92895436 4.127739 -6.601546 0.0514607 -7.9139657 13.286482 8.159816 5.052925 -3.1929457 -5.563141 7.207163 2.4689698 -7.570321 -7.5413156 -2.0803437 -6.474895 -7.502584 12.82561 14.253156 8.731314 6.2516823 -1.2870613 -4.3192997 10.817355 14.178738 4.412884 3.2301474 -3.2575247 7.8112803 -3.6676917 9.0393305 1.1693286 9.707776 11.643413 -2.64575 -7.0195537 -15.837476 -4.486095 6.6323023 -6.5470095 -12.754061 -5.8285174 -2.0647633 3.8946652 -4.9346194 -0.6821414 10.312228 -0.9774401 0.5079972 -4.9600487 -1.4640324 13.54271 -5.4840236 -5.870774 -6.8098063 2.2468379 -3.8341885 -3.2937002 -3.4083333 11.801311 -2.557549 -2.3251064 -7.411552 1.492832 -5.256134 6.743579 5.392027 5.620623 1.6693156 2.7612553 10.993487 -3.6835709 -18.96466 -6.061289 0.37733424 -6.1912146 -4.309758 -1.160594 0.37616682 5.222427 -5.8360524 4.2008033 0.8735403 0.7084135 -2.5226245 0.7197672 8.021116 9.370937 -11.064633 20.204868 8.055694 -0.31589758 -15.00053 -1.002876 5.4405246 8.185381 -9.846524 -7.428291 -1.102059 5.60305 -15.446361 1.0181005 -8.697136 3.958236 -6.223702 5.1527615 -7.4529314 9.33754 -7.4854617 2.2441006 -9.378752 -7.691247 5.7115273 4.3657694 6.5403438	Adenosine 5'-(hexahydrogen pentaphosphate) is a nucleoside pentaphosphate that is adenosine in which a hexahydrogen pentaphosphate is attached at the 5' position. It is an adenosine 5'-phosphate and a nucleoside pentaphosphate. It is a conjugate acid of an adenosine 5'-pentaphosphate(6-).
56927980	-7.091274 15.23839 6.6252427 0.3981188 1.6784883 -44.201122 6.0779276 0.52432156 25.122503 10.400147 2.1900487 -12.59498 -19.050407 13.879641 13.202693 -8.658136 9.622439 -19.081877 -53.6115 26.175056 -15.865147 -31.380938 -23.876606 -12.381157 -19.754541 4.975906 4.503407 14.662449 0.7214142 -13.5825815 2.346307 -3.7026253 6.8489604 21.83836 35.25587 0.8854995 -12.297847 23.994066 6.342811 -0.78093207 -23.116148 9.495826 -4.254899 3.657768 -9.559444 -0.35367742 0.037746713 12.898115 -4.670194 45.201057 16.082033 -5.1796446 23.431623 6.7251997 33.196735 2.1052828 -10.276041 20.959854 -9.84049 -6.4405603 11.060247 -15.382647 1.9953674 12.426025 -16.448736 1.6770047 10.246942 8.317452 0.029021593 -14.817315 3.1341023 9.109205 -22.083004 9.580453 -0.99001884 -14.512295 -38.973976 25.598341 0.48728266 8.10577 -18.77774 -16.462738 -11.824898 8.27979 11.299541 -5.9141855 16.378572 7.5901823 18.48004 -6.6355605 -3.5999572 -1.0127013 -2.3331225 9.430173 -4.956755 -10.443861 23.02516 2.3375182 0.1476566 -6.5200152 18.836367 -0.78439796 -30.701029 0.020485736 18.564327 7.8725123 -2.144312 0.63310695 4.6643476 12.060195 -19.612356 14.207951 7.5800366 -4.5788794 28.848593 -17.89685 -8.53308 11.019726 21.77445 19.689404 21.31013 6.5576296 -26.37754 -11.445917 15.979322 -42.004715 37.504868 16.317034 -25.386307 18.272263 1.8184273 6.7119646 -25.89386 36.915867 44.552155 9.14028 13.449211 -8.870596 33.15585 28.99411 -18.149445 -0.26775151 8.318904 10.043654 50.5554 -15.7438755 -17.703247 35.90969 -26.19135 3.5677662 19.981964 6.601482 -18.53292 6.684285 -0.4755982 13.59726 38.885788 21.008307 42.262127 -8.514135 -38.787212 2.147013 -21.55426 1.3260876 13.234671 -7.3786783 60.14984 17.019718 -25.258595 -0.8958974 18.787458 24.19825 19.260307 -5.0551486 -5.824388 1.8512942 31.58641 27.955198 -6.0637064 -4.5302377 -22.294584 8.551837 -21.429388 -0.1698345 4.3286724 -4.6301327 4.5959387 -16.788792 9.138883 -2.003519 16.872532 13.869388 7.6371293 14.741534 1.8579599 14.292448 5.4285207 2.7734554 4.314321 4.08707 -1.703167 -7.0968924 14.291597 29.580502 12.342607 -0.8543874 -5.443645 0.5894423 -0.9247693 19.327953 2.3110092 -4.7841773 -16.101414 -7.4003577 -8.654309 18.801939 -5.4210362 -0.20817742 10.316964 -12.378798 -5.9581122 -2.2056007 -3.819258 20.591837 -10.357578 -21.999014 -20.600672 7.5303764 10.087423 12.044564 0.009945452 9.646793 5.909991 2.742976 -4.3568077 3.7972665 24.404713 -1.638736 -31.057674 -13.515945 -5.895847 -4.0630126 -0.79023737 -5.2314777 15.249508 4.8550763 6.6989636 -17.97024 -7.730377 -4.631219 6.325792 8.883053 -11.409556 13.283965 10.810758 18.88486 0.50577384 -33.13991 -13.500747 7.1689363 -14.059141 -14.215239 5.768073 -2.9054577 4.8903465 -11.167316 15.391743 13.294734 21.459908 -2.8301642 1.9005322 0.8313886 4.183008 4.8418846 34.70511 28.146406 -3.2217104 -14.921898 18.379086 11.469504 -1.0570755 -8.010573 2.5075996 3.5503635 24.877312 -21.322136 -10.124029 -8.464816 27.705626 7.4733167 14.853766 -15.865541 38.107628 -4.558644 10.067749 -31.19501 -6.645826 -7.357928 19.642117 8.713736	Beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp is an amino pentasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, and three galactosyl residues, of which one is at the reducing end and another is at the non-reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite.
2743	-0.70846534 0.44749862 -1.3008806 -0.9902496 -4.0668736 -3.1653638 -0.09058021 -0.6278411 1.6805619 2.354217 2.206727 -1.5354096 -0.6263853 1.3685923 1.0861608 -0.9722352 4.6348953 -1.4681841 -4.21601 -0.48657113 0.42658576 -4.157921 -1.1258876 -2.4459143 -2.0221176 -0.7098417 0.8023287 5.686431 0.017641671 -2.1831627 -0.32519788 0.7673446 1.0013016 2.7280579 3.9473112 1.2559394 -0.52864337 0.9368693 0.39454967 -0.3012685 -0.62087655 2.7617145 2.554149 -4.012157 -2.0046525 -0.20852119 -0.8811381 0.66141 0.70254976 1.9217768 3.1053421 -2.4415848 2.3388963 2.6270268 2.2906792 3.0867038 -1.0616039 0.45279118 -1.0438607 -2.5160806 2.5908144 -1.5073893 -0.13590026 5.1435323 -3.5040681 0.6098704 2.8367882 1.246048 2.0729148 -0.64940965 0.18856297 2.9195077 -6.1828737 -0.7119151 -0.65894413 -2.2756052 -2.8257737 2.3014762 1.9241118 0.5944761 -1.5742927 -1.1289111 -1.624737 2.963972 1.9110138 -2.0989096 -0.58371115 -0.8764372 2.1457386 -0.44090265 -0.18811232 -1.1104326 1.0035268 1.896021 -0.98532796 0.2748258 2.4573863 0.6493751 -0.9202145 -2.6267672 3.6375759 -3.926807 -2.312035 -0.3277835 0.5455275 2.4961767 -2.538664 -2.1037169 -0.6432941 3.4524136 -1.7080196 1.544854 -1.8648173 -2.3567212 0.29421055 -3.403571 -0.40148652 2.026409 2.1163893 3.8965647 1.4690304 0.7548751 1.7549498 -0.29477084 2.1249804 -5.4136114 5.6552467 2.0394645 -2.137547 3.2625132 0.919227 0.2815135 -5.005399 3.4485586 4.8955135 1.9099782 -0.058113728 1.9926171 7.3550034 4.005903 -2.1018183 -0.79487616 -0.66132 2.683785 3.4146671 -8.081333 -3.21717 2.5892231 -3.010735 -0.13916637 -2.425547 -1.6024863 -3.9774365 2.1992905 2.8623543 -0.4490946 2.6283083 3.1625762 4.7180104 -3.047307 -5.044541 1.1003942 -0.32774642 -2.5334585 -3.5090046 -0.32773387 6.0878778 3.9009259 -5.369581 -0.6718228 1.9668474 4.8308196 1.3176967 1.9740326 -1.6325021 -2.762259 2.6196678 3.9229755 -1.0004259 -0.20286447 -0.9644033 0.48052076 -4.738991 -0.6818441 1.2301723 0.33564612 -4.7018876 0.8736035 1.4011416 -0.25914714 3.3087132 2.6563094 2.415336 -1.5131692 2.4051752 -0.22189158 4.4931593 -0.37513256 0.8725383 2.0142455 -0.17334226 1.9072212 0.87273943 4.387825 -0.7892999 -0.033420604 2.7530527 -0.63333786 1.5965996 0.8993228 -1.4442091 0.92480326 -0.9508258 -3.5542226 2.9321141 0.90551114 -0.058739126 -0.8705805 2.18961 1.2220469 1.0891944 0.749143 -3.4818733 1.4744289 -2.2099025 -0.22562101 -1.0543948 2.035348 -0.1384279 2.5581524 1.1296067 3.204087 -1.1994336 -2.2974966 0.23810577 1.228221 0.7930836 -1.7651231 -4.397445 -3.5421894 -0.4201807 2.218965 -1.7921264 1.067266 -2.288636 -0.9254328 0.27232006 1.6902918 -2.8674226 -1.1541891 1.1702095 0.09610543 -1.709418 0.32796717 0.8173285 1.6968395 2.2621531 -1.5683732 0.8445083 -0.45287776 -2.7131872 -1.8704394 -1.9351971 -0.01711436 -1.691473 0.12609027 1.8234109 1.5048803 1.7944316 -2.6114564 -0.16271386 -1.2720693 1.5938764 4.4283237 1.6015211 1.1190503 -1.422226 1.9397357 -0.5771058 -0.04403787 -5.445627 2.3490126 -0.28126 -0.8026576 -0.6451546 -0.9005343 -2.884262 0.13416961 3.417625 2.5027344 4.8679523 -0.8569403 4.1976275 0.54805917 -1.5646646 -5.2952995 1.3290803 0.58468187 2.309493 1.68161	Chrysanthemic acid is a monocarboxylic acid that is cyclopropanecarboxylic acid substituted by two methyl groups at position 2 and a 2-methylprop-1-en-1-yl group at position 3. It has a role as a plant metabolite. It is a member of cyclopropanes and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.
86583442	8.483326 20.089378 6.736945 -9.597497 5.6175213 -22.956297 -5.215195 17.95154 3.9072099 15.233372 17.274822 -13.791262 -0.95572126 7.405501 5.0214067 -11.563667 6.5537505 0.032568783 -31.220886 11.378526 -22.494457 -17.78957 -19.43404 -18.973984 -17.654907 8.577225 4.5400267 18.941528 -9.7164345 -15.753512 -1.4314498 -3.6755528 1.824715 16.646114 20.550869 8.643304 2.7152076 22.563358 -1.2797557 6.8181357 -13.944488 -3.7897737 -3.0653944 -7.7485013 -18.633574 0.7640705 7.29298 -0.084544465 -5.187731 8.628191 23.870672 -1.085921 15.652957 12.086279 19.27654 -6.417827 2.8817906 -1.3007268 -8.734103 -11.873113 5.720778 -13.514009 7.925755 16.62993 -0.8177709 -0.5995082 7.471981 0.29979795 7.363406 0.70020866 1.2777367 7.1548047 -19.66418 8.671808 -2.675077 2.242629 -19.321012 8.742987 7.1035233 6.744764 -10.326476 -11.354485 -1.2705231 8.928362 3.1090832 -2.1518989 12.508288 9.425614 18.024715 -9.561723 -4.387351 2.489806 7.9212437 3.2866454 -7.7539816 -0.674314 15.315674 -2.7069054 6.7675977 5.510949 11.260977 9.542473 -11.905103 -1.6093829 -6.234706 -1.6741456 1.5878723 -2.6849504 9.738322 22.855782 -18.862984 -3.5636477 -14.331148 -2.361679 13.919033 -0.12596321 -3.9751391 -0.53893834 15.486121 15.194833 21.667355 -2.0582087 -25.662191 -0.99977565 12.360959 -26.451672 28.168575 16.875647 -1.8091352 20.777592 14.697747 -3.6217875 -18.114134 18.458708 25.28494 0.6417976 9.052621 -0.025667928 29.404476 14.664806 -2.626915 -5.953059 4.715535 17.814772 28.933578 -25.549116 -5.5916586 28.868597 -25.083038 3.4305315 14.520416 1.5819008 -24.30792 2.7452297 -5.327961 5.192658 17.85937 23.708075 26.316383 -10.411586 -15.608213 4.192617 -21.072912 -12.748878 10.582511 -11.090865 26.437046 13.997875 -18.660545 1.3522637 7.5995703 13.0737915 9.517353 -8.285169 1.2033118 -7.433356 26.82093 10.025983 -1.4364519 -8.125241 2.805123 -0.15272209 -7.028573 -2.7327778 14.350437 1.1004323 -5.082338 -3.260774 4.876422 1.7968941 15.928167 16.155474 0.8596099 -3.3040235 -8.389741 5.4975734 3.5398366 -1.5828282 -0.6721896 -0.99943155 -11.849533 -11.248737 12.756018 18.141592 1.996803 0.83096635 3.0147474 -3.458891 13.09601 13.273654 0.9186548 3.7989166 0.8726754 0.34189594 -0.19663697 8.972932 -5.809161 5.5767655 15.921215 -0.8255286 -2.9215894 -5.006005 -10.082731 9.06537 -21.93262 -9.247449 -4.9175916 -0.294644 -1.1138245 -0.2504411 -2.1097755 12.408074 -5.604722 -8.590708 2.6148784 1.9320016 21.545015 -5.0011115 -2.5756698 -4.755343 7.806417 -1.006699 0.4008163 -8.858098 13.031015 0.071879685 3.851908 -7.0380106 -4.275989 1.7158169 15.037954 7.6418576 5.9900246 -0.103389345 -1.2115726 7.079175 7.1856537 -21.910755 -6.600785 -5.959528 -0.34693173 -9.245047 -3.234461 -5.8190045 7.087011 -3.8325155 6.2423944 2.2289865 11.914755 -6.6534686 -3.043965 5.55364 14.928737 0.59240365 21.444933 7.085743 -0.7884835 -12.382967 2.5897942 1.2246459 -0.73876286 -7.690262 -11.082397 -0.50651866 15.328196 -8.28913 -0.99463713 -8.815976 9.834772 -2.726322 18.891506 1.6247643 16.541319 -4.8475366 5.356607 -17.12966 -1.1781818 9.150481 6.6720624 9.580675	9-decenoyl-CoA(4-) is an unsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9-decenoyl-CoA; major species at pH 7.3. It is an unsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 9-decenoyl-CoA.
33478	-0.73998505 3.3222907 -3.312445 -4.068091 -4.7366195 -9.504813 -3.985008 1.6894641 -2.1828065 6.0163717 5.883027 -5.3578005 0.8396148 1.5679961 -0.9361222 -3.2381756 8.154334 -0.14963992 -10.302083 4.5664682 -3.5058472 -6.581031 -1.6131626 -5.989493 -3.4910836 -2.406669 2.271583 8.340566 -4.1973023 -9.068336 -0.035408735 -2.1874669 1.3228552 9.345108 4.6333 5.1919312 0.9469539 1.6000124 -3.3519213 4.7488775 -4.947738 6.4320745 4.4340773 -4.190605 -6.661963 -2.498336 6.1009336 -1.2240651 -2.6469958 3.0135405 10.080327 0.6228956 4.7824225 1.8631905 1.4963418 3.895216 0.6728496 -1.9345978 -2.6656878 -2.58127 3.157552 -4.7328405 2.1218185 9.163012 -5.839752 2.9253206 5.002712 3.1312983 -1.0512822 3.7123494 -2.4111602 7.6788206 -11.967977 0.44623476 -2.9175775 -3.7111537 -9.495726 4.2542787 5.586613 9.364157 -3.2330878 -3.6999435 -0.7029706 6.977222 1.4359457 -2.9611676 4.768249 3.1462722 12.088185 -2.9743092 -4.651678 -5.195127 -0.41842243 9.317678 -3.5826771 5.942904 4.773857 2.0053985 -3.6545496 0.44057053 3.784948 -5.347392 -4.148364 -2.3934731 2.4910924 -1.6080475 -4.565893 -4.712427 -2.3813581 9.340338 -4.143124 -5.861173 -10.152537 -4.0349107 4.0084367 -2.591733 5.018533 3.1828427 0.8210366 5.6711106 0.16445915 -3.7789853 -3.8350382 -1.6902611 6.780103 -11.139889 11.9183 6.582853 1.8917531 7.894777 7.899017 0.34175333 -10.46346 8.686497 9.373682 1.1294514 -1.6648726 1.3098338 7.842252 4.9867063 -5.415181 -2.2528207 -1.1649287 3.4784355 15.891122 -12.54712 -5.158226 9.396816 -7.406384 0.27549797 6.313136 -5.9236603 -10.950577 4.6995654 -0.0029720054 -0.8466377 5.793442 4.2852073 7.2354865 -10.093033 -7.1446843 -0.5192225 -10.977368 -3.4747689 -2.1085105 -4.047133 20.089306 10.214899 -8.3617525 -5.314803 1.4275002 4.605295 8.567642 3.5100234 1.1132298 -7.6951027 10.685987 9.938047 -8.9029255 -1.1012597 6.2835956 -1.158837 -6.2353272 -1.6954646 2.7758145 -1.2313442 -6.342046 5.2987766 0.24411365 0.7328468 10.397022 1.1384845 4.5376897 -4.5991096 0.5193018 -0.17349589 5.74078 0.66728824 0.10781881 1.596458 -3.4927416 -8.4161625 2.564259 7.6945224 -1.4137127 0.55804497 4.597592 -1.5804058 5.974127 3.46804 5.713497 2.2315845 1.6815591 3.0849454 4.311981 6.5167937 -6.078191 2.6454043 2.985187 1.746932 5.187098 -5.27237 -6.9314523 -1.2269222 -13.921936 -2.2306902 2.18163 1.319619 -3.9336305 2.0668936 5.607762 10.458161 -2.3709075 -3.5661826 -1.0809188 3.5041766 1.2134795 -1.830926 -1.1452837 -4.8042717 1.858902 0.15240234 -1.358889 -1.4336466 -1.3732005 -3.2133775 2.4946256 0.8466413 -6.006502 0.24523804 6.2363906 9.12731 -0.5591736 -1.7389625 -5.5082226 4.5932527 4.658101 -4.8689933 3.1217115 -2.2527297 -2.3116128 -3.2327273 -7.1061716 -2.8911955 -1.9052724 -3.3549933 0.8221331 5.570822 5.907168 0.80306596 1.2014942 -3.563555 3.919776 8.755915 10.337753 -4.473212 -2.6633468 1.9477845 -4.511034 -2.40908 -10.157525 -4.4931307 -7.2828193 4.9739656 5.0519614 -1.6869127 1.5030069 1.3038995 6.4157524 1.5121415 10.778781 -2.6444361 11.731376 -3.142594 -0.2163125 -14.103703 1.3929938 5.975908 3.6553721 5.1147428	Pivampicillin is a penicillanic acid ester that is the pivaloyloxymethyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It is a penicillanic acid ester and a pivaloyloxymethyl ester. It derives from an ampicillin.
22873460	3.191976 13.775137 0.26743543 2.1550868 3.6982117 -16.679684 2.23306 8.325527 9.9702835 2.9903238 6.217515 -7.377067 -2.7180269 11.80041 1.710774 -3.3452382 5.093662 0.07231288 -20.447289 11.725372 -8.862183 -9.592365 -10.685309 -4.062042 -9.552973 -0.15180552 -2.0561845 8.437682 -3.489398 -7.382084 -1.3494184 0.7388668 3.3757794 7.175553 13.8208475 2.596076 3.2029152 7.5944023 -0.8501388 -3.8542073 -6.0389504 6.256367 -3.1041853 -6.3881598 -9.9081 0.6929056 4.362241 1.0288328 0.78910667 3.876509 12.76379 -3.1190715 5.0026927 6.000942 10.010948 -5.199124 -3.5012536 -3.3507762 -8.673471 -4.943644 1.9168 -4.235095 5.6512938 9.434042 -4.025619 1.7343566 1.7790205 2.2311664 5.815913 -1.3251481 2.7226677 4.8747134 -11.883917 6.2258 0.6318786 -0.29898006 -12.81438 9.882961 2.0366833 3.6964295 -3.1121933 -7.5123057 -0.1314269 2.0694823 -3.0005136 -1.2230054 10.720725 4.1971364 8.831017 -6.887477 -2.4923012 -2.1395242 4.746339 1.4401145 -5.337363 0.29653913 10.262334 -2.550915 5.3137736 -1.0850681 5.8738523 4.7590027 -11.70202 -1.6608919 2.431698 -0.5715859 4.309202 -2.0838253 2.8431728 11.688859 -8.999791 -3.3586504 -3.1064286 -1.0233574 11.92857 -1.7935374 -1.818687 -1.5988244 9.121171 5.27064 10.019082 0.28572762 -18.473494 -1.3432095 7.1937838 -13.723638 16.90042 9.371354 -1.2907338 12.633167 5.3797154 3.3823662 -13.005013 11.68412 20.59408 1.3034003 10.829783 2.2354877 13.344078 12.758285 0.42856723 -2.0955026 0.6013706 6.440553 19.006742 -7.4051056 -2.813067 17.550219 -11.837306 2.9578147 11.077615 2.6172473 -18.613695 0.010406301 -1.973395 5.997727 14.136728 11.87924 12.584027 -6.791875 -8.498252 0.7228907 -17.477118 -2.1121233 4.568474 -7.9170003 22.651217 5.300278 -10.316117 -2.9854987 7.301333 8.18306 8.907933 -4.4786234 -2.0938344 -3.9272063 15.482855 5.382428 4.5383735 3.833327 -4.563633 0.36720204 -6.1184793 -1.4515641 6.544739 -2.6921754 1.9339483 -4.5157456 1.1486069 -5.420146 8.414482 6.837584 4.5128813 -1.3501459 -2.9081352 6.9120393 4.528312 -4.173064 -6.135129 -0.26601177 -6.330288 -6.4791207 7.29813 10.424579 7.149731 5.070218 -0.16385816 -3.2057147 5.7519164 9.319579 3.5054853 0.36342543 -3.251639 2.681509 -1.951879 5.2946935 -1.2600979 5.0980396 7.987872 -3.0274837 -5.6213417 -8.873604 -3.952326 3.791531 -6.5402403 -8.3294115 -6.4675097 -1.1005074 2.398849 -3.4618886 1.5960414 6.7789 0.4002928 1.3619143 -5.209566 -2.3005795 10.293412 -2.444742 -5.7072973 -4.758302 2.0467684 -3.6238413 -2.7945294 -2.8457744 7.481371 -2.4331968 1.4540558 -5.0585065 -0.5604886 -1.4237659 6.3788924 4.411054 2.158286 1.3336657 1.8193727 7.689055 -1.5139531 -12.832681 -5.0480623 1.181314 -3.5213554 -2.5163827 -3.6358955 -0.8829316 2.4784923 -4.3907323 3.5577095 0.28290284 2.7665226 -1.8648067 2.1428077 2.9024901 5.2418647 -5.894214 13.44007 8.861795 0.120960504 -9.770628 1.361136 3.0731566 2.893518 -8.035937 -7.2747064 0.9495497 6.000073 -9.252898 -0.673712 -6.553334 6.18262 -0.6278646 2.3211143 -5.55633 11.408101 -5.5274744 2.7948382 -7.1824365 -5.999091 1.2284205 3.553874 6.2935977	Ethyl-UTP is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and ethanol. It derives from an ethanol and an UTP.
86289608	2.3280199 4.7930984 -2.2352161 -0.05453323 -3.276551 -5.323621 -2.4532986 2.1878386 0.31232437 3.4465005 3.7023525 -3.17964 0.0802165 3.9640305 -0.8922733 -2.1747012 4.2934856 1.7595156 -4.301628 3.0378013 -2.2239876 -2.6645675 -4.1944194 -2.290564 -2.8586473 -0.1045904 1.556884 5.1407576 -1.6563842 -2.9513063 -0.8113613 -1.8762105 0.85707456 3.4765754 5.2869706 1.6798875 1.1646795 -0.016878527 -1.107966 1.4634032 -0.9145669 0.8205354 2.695385 -0.028787896 -1.6643618 0.19638743 1.5188179 -1.4240979 -1.3686942 -0.86460376 4.7310376 -0.62217873 2.5829387 2.5086195 -0.008974638 0.95559657 -1.9234467 -1.7461092 -0.6349579 -0.27822554 1.9706727 -0.30264312 -2.4497828 2.505692 -1.7903076 0.9950709 2.0108485 2.93816 1.2649617 -2.125794 2.179692 0.7108772 -1.8171484 -1.1877248 -0.005437717 -3.109956 -4.207455 4.4676394 3.307168 3.3909833 -1.2697372 -3.8271592 0.87482435 3.3719683 0.55009496 -1.6728705 -1.1594689 0.25635988 3.902487 -4.080389 -0.09696086 0.99864477 -0.3252167 1.5188653 -4.2165375 1.4112442 0.46316072 -0.83619344 -1.1393962 -0.759824 0.7911994 -3.7276134 -4.346967 -0.05695995 1.076369 1.226036 -0.9743368 -2.290381 -0.6257107 2.5793867 -2.4491713 0.06811611 -1.8798299 -2.037575 3.116362 -1.3940479 -1.4564998 0.33372572 3.83515 3.0987222 3.2711227 -1.3228309 -1.6935147 -2.0723214 3.7870133 -5.913505 6.981852 3.2893922 -1.1136183 3.5356698 2.6306388 -0.7578518 -4.359838 2.6380126 6.3280873 0.7605108 3.7801862 1.0623051 3.584575 4.593667 0.77983594 -0.64208585 1.39104 3.2889233 4.7204156 -1.9585599 -2.8967707 5.3905206 -0.78592044 -1.3297671 1.7938812 -1.3445361 -4.966097 -1.000959 0.80529994 -1.4897332 3.179134 1.1812602 2.6443524 -1.850106 -5.220343 2.079169 -3.6958108 -1.2891164 0.15278143 -3.0496972 7.1683025 3.085217 -3.798858 -1.8199356 0.2454628 2.0017102 2.9193585 0.37134182 -0.39065292 -0.06142114 1.5215483 2.9898536 1.0469288 3.0605478 0.8451425 0.6787493 -4.211028 -1.7518303 0.176835 -2.415574 -1.3738031 0.36215666 0.8021467 0.18396121 3.2019775 2.5709848 2.8361568 0.8642437 -1.7986188 3.0365434 2.740081 -0.8342389 0.7824561 1.787923 -0.29176494 -2.4938796 0.93701965 3.8593433 1.1026129 1.5656745 1.8233292 -3.0158134 2.2204413 0.8048772 1.103628 0.42491257 1.608712 -0.46684584 1.5129598 -0.30075437 0.9466096 -3.6460276 -0.9056245 -0.6644494 1.1510881 -2.2413716 -2.6492698 1.041466 -3.3968086 -2.2895443 -0.75145125 -2.029308 -1.4096432 -0.29240415 1.9832987 1.9268475 2.4135733 0.3017183 0.22063716 -0.49006623 1.757996 -1.3752049 -0.97141814 -2.9277096 -1.2921538 -5.196832 -4.2604733 -0.34386373 0.52241653 -0.39467818 1.5142384 2.0851011 -1.788229 -0.41692832 4.5756025 3.694268 -0.5324159 0.7432754 0.101514116 0.7998204 3.8506563 -3.9086206 -1.4988197 -1.5665002 0.25363266 -2.0635283 -2.1850314 -0.8337037 -4.189654 -0.16046697 2.171344 0.46857166 2.9621334 1.3231881 0.11551182 -0.4677923 1.9795207 3.8478823 1.7894963 1.4672015 1.9725877 -0.37025172 -1.9789208 -1.64644 -5.735517 0.19950381 -2.7968993 0.88468295 2.558722 -1.8555139 -2.3960214 -0.4968037 3.6180546 2.3501067 1.9614127 -1.1414341 5.162282 -0.7404009 0.4427702 -3.6670055 0.6191974 -1.5336636 1.7182115 1.9549003	Clavaldehyde(1-) is a monocarboxylic acid anion that is the conjugate base of clavaldehyde, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a clavaldehyde.
126456474	5.277031 11.653984 1.3078468 -6.964125 -5.2424617 -8.07072 -8.198533 1.4829161 -11.481539 8.318939 14.713025 -6.46734 5.311024 4.702982 2.9595833 -4.1935587 6.4168353 5.5467997 -15.191463 5.003864 -2.777906 -3.8497148 -1.3075262 -9.322503 -8.202662 5.7468605 5.6428742 14.180224 -5.4787197 -7.0616617 -0.7508776 -6.8212657 -5.4876227 5.208543 17.128897 8.920459 1.4555299 6.612244 -1.2811438 5.8657055 2.8929195 -8.944038 -1.5882906 -0.2606962 -8.705745 4.418238 0.11295308 1.2508485 -4.3542805 2.9050388 10.190817 6.782385 7.4953732 6.499646 1.8379759 -4.588852 -1.9001193 2.2094197 1.3065742 -5.818429 1.2604723 -9.8341675 -1.377171 11.338701 1.824457 0.7933507 4.6836433 0.42500126 5.0627117 -12.8637705 7.3462276 0.3156572 -6.3237658 -0.45606017 -2.6826394 4.369872 -6.180227 8.991853 4.7951097 4.8228936 -4.2403884 0.8153323 3.5712066 11.873029 2.2827911 -2.92995 -3.8952653 -1.1945057 10.685258 -7.8732944 2.1378696 1.281167 8.041682 -3.084382 -3.1262853 2.1792197 -1.9690558 1.4419823 -1.8253804 2.8957055 5.7253895 -1.0536656 -6.4275208 -3.5656 -6.5834537 5.534068 -3.7949526 2.3645387 4.88615 6.021952 -6.138246 -2.0225735 -13.3931875 -6.1224604 -1.046714 2.0583475 -10.310902 8.65134 6.7242875 10.595292 14.977244 -0.70630175 5.4801564 2.7921467 10.24947 -19.604578 10.643633 14.916671 -7.568686 9.579377 10.558058 -7.0625267 -4.9807725 0.86083275 8.619753 -6.995895 2.3953643 -1.1895599 12.797055 3.866373 -1.2341826 0.2673996 4.2246313 6.4651117 8.914359 -16.542099 -3.4929447 8.926552 -6.924105 -2.6034718 -2.6802938 -3.5064957 -12.503009 3.1949608 -0.11673201 -0.79118836 -2.2532775 9.28335 13.681729 -3.5343702 -10.89196 9.130029 1.9614444 -5.919795 9.7013645 0.9176334 2.3044322 9.996673 -2.166591 5.2878184 -3.0680523 9.837884 -1.291737 3.2632139 -1.6824095 3.5167422 12.327838 3.5418599 -5.1411037 -5.416434 1.7830572 2.811552 -8.078977 -0.4082799 7.0565376 2.3542285 -5.758757 -2.3441038 4.6102247 7.9186554 3.8900635 12.0253935 2.2215345 -4.280786 4.478342 7.7119946 8.718631 3.12966 6.574914 2.0227764 2.6613996 3.6323562 1.9871229 -1.4546584 4.8835597 -4.3794518 1.3013606 -7.4917297 5.9757338 -4.20553 -1.2486002 3.0225337 7.7412677 -8.609871 4.792654 -4.3356752 2.7685692 -8.527784 5.5558686 -4.1187344 -3.0567951 9.521361 -5.1202497 3.7407978 -16.104925 5.3485384 -9.072472 -0.89706564 -4.8571496 6.854396 6.059 2.6982036 0.99072915 -5.259447 5.856202 -3.4293427 8.283934 -5.3326097 -9.002924 -10.206769 -3.8983476 -1.3645691 1.7790147 -5.1451497 1.5462081 6.5804067 -6.04632 0.9323211 -5.1361775 12.305545 10.472315 3.457143 -0.28870803 3.8134487 4.193426 -7.1824646 11.803511 -0.58106816 -9.788884 -5.3743086 6.956331 -5.1923695 -4.4831915 -4.376882 1.2814418 5.0383105 11.053307 -2.8757417 9.34467 -3.1810124 -4.7126327 -1.5333076 -0.92897224 2.7378142 -0.35215086 13.712876 1.6930448 4.2051077 7.019181 -5.5472784 -8.998416 9.05595 -4.8207407 4.5622773 8.886934 8.419543 -0.3265184 -3.9057448 8.328956 8.184414 5.686099 2.4989352 5.541833 -3.3191051 2.0873923 -0.6511249 0.094205245 2.4025955 1.85326 0.46301827	(4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoate is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoate.
16214946	2.069772 14.717064 -6.096082 -6.9956264 2.1698997 -9.708246 -19.07324 7.6235456 -5.5437646 7.498191 9.499616 -13.299409 -1.9020807 20.395369 4.145441 -2.7044601 7.9638476 2.5058265 -14.2099 8.676035 -9.395315 2.624983 -7.858807 -10.346033 -2.7879064 -2.886804 -3.5013585 14.120553 -4.894974 -6.168428 0.63645744 2.499877 3.7822294 7.5404334 3.864757 2.6118233 5.233064 2.5239124 0.06656782 -6.0828757 -4.599241 4.7042394 4.978495 -2.7454755 -5.1996717 -3.5907648 13.240912 -8.317382 0.5387586 3.0352802 9.557299 -2.86502 4.696378 2.5701776 -5.9157104 -1.4973139 -5.614367 -6.94832 -10.971502 -2.1086614 2.2166922 -1.8866754 -2.6845102 6.355632 -3.8821106 0.72289103 -4.726689 2.1240392 -2.5104904 5.6348224 -2.095304 2.3437247 -5.0287137 -1.5725138 -2.4719894 0.50023896 -5.417378 15.25592 11.7892475 11.043835 0.71364003 -7.0023437 4.701307 4.2253585 -3.1136003 -3.8550212 4.988249 -3.664998 15.499861 -11.254719 -5.090999 -13.31334 -1.8992869 -1.4049723 -3.2972355 5.5441732 -5.277961 -1.2147464 -8.725051 1.6608547 -5.3462524 -10.30212 -10.443885 -3.3009887 8.371024 2.9750555 1.2412853 -7.1989446 -2.0155225 6.8135386 -5.1186376 -5.592635 -4.576626 -6.521542 18.715816 -10.174638 4.101439 3.3751736 8.849708 10.045698 3.2945514 -3.7219992 -12.243359 1.3979205 15.356579 -10.437444 15.196509 9.9522505 0.065627314 4.881629 6.6775928 2.4676402 -17.092548 6.06546 15.595097 4.9612684 0.12917736 -5.512206 2.055033 10.933816 -2.5160377 -1.444589 1.1124488 8.270516 13.551394 -3.4654741 -7.165154 9.385376 -13.487581 3.926066 15.268768 -6.6845846 -18.9189 0.2350769 -5.7431645 -2.4877489 5.204655 3.786654 3.8281398 -12.8930855 -2.54879 -4.886871 -15.172063 -4.552346 3.3064961 -10.363201 20.739641 6.040831 -2.2801306 -5.371667 -2.757291 -7.855854 13.556086 -3.816402 6.3499217 -4.4048195 2.4896064 0.4369388 -5.0805573 5.582951 10.801473 -0.77399355 -3.9052162 -3.3657134 10.378345 -2.7276423 -7.245106 4.5295076 -3.8526943 0.67591345 18.411884 -6.194013 -1.0658956 -4.888298 -9.224003 -2.057291 -0.70953125 -3.7983222 -0.86625224 0.18330303 10.965303 -12.299406 1.7388184 3.2370346 4.2455883 9.294911 3.1893132 -6.6842384 12.184003 8.054479 0.8822654 11.699337 3.5826952 10.930514 9.130564 6.311221 2.129051 2.6997938 -8.14391 -4.2749777 7.6542706 -25.275578 -10.313318 -9.916516 -12.042087 -1.7622135 8.734423 -10.880435 3.9867775 -5.921111 -0.40264207 10.674489 6.3392067 -4.107771 -2.2649207 3.4456124 -1.7593526 2.2997916 5.1891413 -2.0961497 0.49991846 -15.749827 -11.384868 0.94172096 -4.6970325 -4.566002 7.0484037 2.2364135 -7.5166645 0.8914467 8.074538 9.106493 11.920939 -2.7124665 -6.8069544 5.5540795 7.6417427 -10.797595 0.1704418 -14.001438 -4.616965 -2.5651 -13.375656 9.877824 -13.776362 -2.0585299 -7.4296193 0.56478035 1.7520444 11.186364 2.4499843 -0.5343263 2.1887155 12.285357 21.67126 -9.652216 5.4897604 2.3144312 -6.826839 -3.4828463 -10.543319 -11.447397 -6.135408 11.078888 2.4951143 -7.954956 3.9169838 -3.6875317 4.4084015 -4.694166 -0.07883768 -1.4632747 14.224951 -6.340286 2.6981027 -10.273801 2.0418897 2.037088 -3.1521504 5.0136776	PQIP is a member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazin-8-amine carrying additional 2-phenylquinolin-7-yl and 3-(4-methylpiperazin-1-yl)cyclobutyl groups at positions 1 and 3 respectively. It is an inhibitor of insulin growth factor 1 receptor (IGF-1 receptor, IGFR1R) tyrosine kinase. It has a role as an insulin-like growth factor receptor 1 antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an imidazopyrazine, a member of quinolines, a N-alkylpiperazine, an aromatic amine and a primary amino compound.
86583399	-3.7548409 12.745889 5.936853 -0.97486466 0.25792968 -28.118034 0.1414208 -1.0768561 17.282784 7.5418663 -2.4127703 -7.2718353 -14.254901 15.689289 8.556091 -1.7226866 9.043715 -11.008932 -36.067715 16.967085 -9.145713 -23.250887 -16.461594 -7.2544923 -14.474813 6.01512 2.2104216 9.507758 3.0255315 -7.8371935 4.143123 -2.7460933 4.5882826 12.304889 26.277311 -0.32946497 -6.215856 14.092484 0.6643492 -0.102133974 -18.083511 2.8973343 -1.6096009 1.2151065 -2.6160522 -0.6797842 -0.24315178 8.421126 -1.9057221 30.873255 11.1551285 -5.583065 15.450334 -1.0060458 21.992468 1.497616 -7.234389 13.479966 -5.7905574 -1.7009393 5.391058 -12.293262 -0.04523029 9.47292 -6.3811755 -0.64984024 3.9430904 7.9727993 -3.1292145 -12.200236 0.57426465 7.1897287 -12.636029 6.1884837 1.2098304 -10.084589 -21.798811 17.46394 -0.4385825 3.9522188 -11.516219 -9.394889 -4.6093063 3.211918 6.1068287 -2.9657717 15.575931 1.6420442 12.325362 -5.2697587 -0.8959159 -1.5529222 -0.5201187 1.980162 -1.6834848 -6.146846 11.236066 6.7672 -0.21576563 -6.2696342 14.632823 -2.6508424 -20.77138 -0.52097964 16.351421 5.691995 0.029122204 4.2314653 2.1663804 4.057834 -10.153332 8.709684 7.6313095 -4.294034 22.494774 -15.326751 -5.081565 6.2849402 15.607048 11.199491 14.5239935 4.369773 -17.997631 -5.718698 8.161776 -27.861147 22.249231 10.814667 -18.573826 11.455365 0.9268875 6.951719 -17.065615 20.87621 32.784798 8.758882 9.653374 -5.6563506 22.055902 19.982227 -12.827048 1.26547 5.8089256 4.594913 29.73933 -9.570834 -11.799657 21.23649 -19.70454 4.5964932 14.472689 4.6039386 -16.465746 4.992992 -0.7786305 8.122612 28.677977 12.86241 25.846792 -7.3278513 -24.221363 4.0962777 -10.6824875 -1.3660702 7.370151 -3.0894473 40.119114 9.088642 -15.124781 -1.3637322 11.678298 16.037436 11.228996 -3.4516335 -4.8944044 1.5544301 14.779505 16.541887 -3.6686108 -0.5928832 -15.999547 2.787219 -15.267368 -1.2991319 0.9757177 -9.092579 5.32623 -10.836497 4.740592 -2.01054 8.8351965 8.757604 2.4718308 10.774623 1.3720784 10.684854 2.5837395 0.46016985 3.057541 3.3960974 3.3649154 -3.4257467 9.140876 19.361553 7.17335 -0.9485339 -3.6558053 1.6706951 1.848903 13.3251295 4.10886 -1.2615362 -10.480786 -6.537804 -8.870112 10.500821 -3.138889 2.9938922 7.400727 -11.578747 -3.2066982 -6.101598 0.37845308 14.868287 -5.4953485 -16.408018 -12.928866 2.9514732 7.7098093 3.2984674 1.4658885 3.5932682 6.6102433 3.8857343 -4.166173 -0.32433447 15.568809 -0.7863426 -17.406729 -7.8568788 -7.900833 -4.299884 -3.7072234 -1.0854142 13.870795 3.3621497 1.072049 -8.583221 -2.9732282 -5.2478766 4.7729034 5.3789887 -10.014909 10.835852 11.23877 11.295955 0.81587887 -22.302359 -9.187197 8.037197 -13.004017 -6.8030133 2.5713792 -1.7634176 0.8479191 -5.630477 10.453003 5.413607 12.417714 -0.52834606 1.8574476 0.53504366 -1.3486309 1.6201873 21.934887 18.752306 -0.40082955 -8.627829 9.736007 8.7964525 0.6016289 -6.4237556 1.7338554 0.5749272 15.185954 -14.657655 -10.378742 -6.603408 17.249197 7.3252745 2.8095765 -8.14219 26.005913 -1.9596243 4.611976 -21.685575 -0.34913266 -6.9945736 11.22518 6.0143576	Acarbose(1+) is an organic cation obtained by protonation of the secondary amino group of acarbose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an acarbose.
70751	-1.3945404 3.6319232 -1.0985165 -1.0241237 0.3384645 -2.0519211 -3.2217824 2.3741117 0.97679746 0.90581906 1.1860285 -3.596489 0.40151483 5.8985577 0.95430267 -1.5377157 1.1613876 0.37235183 -7.100168 1.9056208 -2.5509284 -1.8608011 -2.14703 -2.2425032 -2.015807 -0.06179394 -0.6056832 2.7710936 -1.0989333 -2.0736883 0.6029348 -0.33522713 2.425655 2.7240677 2.9700365 2.7373676 0.06690405 1.6903483 0.2812659 -0.8979875 -0.51374143 0.04665044 -0.43474093 -1.759845 -2.5076442 -0.04560469 2.1628504 0.63842875 0.45312557 1.51438 2.060656 -1.156288 1.0595647 1.8137549 -0.6476081 -1.4965658 0.44689417 -2.5916235 -2.6692843 -2.0654376 -1.6812533 0.0349828 1.1848785 1.0003213 -1.7417555 0.7689692 -0.61031 2.3798819 -1.255269 0.9767083 0.3821781 1.4078162 -1.9381218 -1.9612917 -1.0015674 0.2994541 -1.8878465 3.3544605 2.8177392 3.3914447 0.09896374 -2.1083605 1.6477647 1.4539398 -0.8737458 0.8916336 2.367479 0.3165363 3.0578933 -2.474033 -2.0999196 -1.0745864 0.464674 -0.5361971 -0.54190534 0.9619498 0.2728361 0.5665422 -1.9340311 -0.055658504 -0.41904098 -0.9002698 -3.3881347 -0.8868722 2.2050865 -0.82986253 2.6660042 0.21506149 0.29963017 0.62758505 -1.6253505 -1.7399219 -1.550741 -2.6822016 4.231185 -1.444136 2.0492573 0.47041214 2.282482 3.5171762 2.0137374 -0.8004977 -5.9362707 -0.6148325 2.6002917 -1.9892704 4.831505 1.2361438 0.6821136 2.4808955 3.4142423 0.69232816 -3.8659558 1.8864508 6.3867106 1.2774342 1.1366293 -0.6962824 4.595351 4.9241657 -0.38878313 -1.3038929 0.6737485 3.2868512 4.044823 -2.0770807 -1.4889857 3.0832448 -4.5677423 0.348466 3.7348979 0.22803746 -7.7219796 -0.43470067 -1.301562 -0.5415293 4.6129436 1.3376739 1.8791578 -3.8641126 -0.7762501 0.4236226 -3.9764295 -2.1517737 2.3292806 -3.539795 5.076703 1.5612102 -0.068000615 -0.59531003 -0.9356371 -1.0472872 3.820679 -2.524076 1.1109865 -1.2009054 1.8005722 0.43246752 1.0052109 0.8008115 0.7878459 -1.8046525 -0.6379462 -1.6709276 3.5556116 -2.422522 -0.8793482 1.453079 0.7714392 -1.2803227 5.312207 1.2586281 -0.5191335 -0.62205225 -2.30438 0.66057706 -0.58929193 -1.9866304 -0.71517366 -1.455953 1.1196254 -3.6640172 1.9034169 2.089014 0.2831365 2.2687716 0.7087649 -1.9271905 4.0195622 1.6809589 1.1872909 4.2675514 2.0086293 2.9989429 1.9405643 1.3054487 0.2515704 3.5909832 -0.45429012 -1.2604941 -0.0132074095 -5.934321 -2.8145099 0.47975206 -3.629076 -1.7130123 1.9834338 -3.1558473 0.44834328 -3.5223012 -1.363883 2.453893 -0.033011533 -0.7512086 -0.38826966 0.4498021 1.5592607 -0.25868952 2.1786184 0.31052756 0.752337 -4.1000047 -2.1496933 -0.37066537 1.6566079 -0.67530525 2.3012424 0.3134173 0.5709507 0.8419857 2.8782325 0.7615799 1.1988578 0.8472978 -0.9461641 0.36135846 1.5643601 -4.2173276 -0.42714232 -2.217191 -0.9735923 -2.60605 -2.9240375 2.532765 -2.0943093 -0.26919496 0.36602837 0.97404313 0.33768165 1.0837624 0.82800883 1.5058364 0.2994973 2.0127037 4.0838637 -0.6852761 2.2957256 0.15865321 0.19636565 -0.84217983 -1.471257 -2.5248275 -1.1741621 1.5472023 2.636639 -3.1549852 0.0204866 0.5093874 1.7446156 -1.1656075 0.9346746 -0.009006909 3.372036 -1.5894638 0.3498829 -2.2608867 0.42547363 0.80846024 -0.13126364 1.2259458	5-(hydroxymethyl)cytosine is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a hydroxymethyl group. It has a role as a human metabolite and a mouse metabolite. It is an aminopyrimidine, a nucleobase analogue, a pyrimidone and an aromatic primary alcohol. It derives from a cytosine.
11954213	-0.21328987 2.3588362 -5.341655 -3.560834 -5.1544385 -6.183772 -2.639858 1.833739 2.4048848 3.0510957 7.688916 -8.124362 1.2848206 9.733431 5.698793 -2.2080176 8.592764 -1.8104519 -13.650043 2.2252898 -1.24219 -11.12026 -0.6609629 -3.0166442 1.4499197 -2.7011113 2.058911 11.023545 -2.4461021 -5.2845783 -0.77397996 -3.3505895 2.9619007 5.661242 3.2072825 5.6447535 -0.7919293 3.5715406 1.9467976 0.051202692 0.15837625 2.4863431 1.0414412 -11.3662615 0.3281653 -1.180778 4.3139367 -3.1804276 1.4634519 7.51106 6.5660625 -2.229122 4.204974 6.9226203 -0.3780224 4.453678 -5.8980517 -3.4788442 -2.864377 -2.9807296 1.6433148 -3.2414906 -1.9650637 3.1816864 -4.639786 -0.20605037 4.8572884 5.9547253 -2.0294778 5.5304265 3.3259063 -1.1706612 -5.7960477 -1.035524 -1.1477475 -5.280657 -5.5986004 7.399514 8.630896 8.841596 -0.9839004 -5.491335 -2.8178806 4.2505326 2.4079928 -3.358953 -1.0953352 -3.8715625 8.059609 -3.3842196 -1.510197 -2.288705 0.04857239 0.46161816 0.24375804 5.059254 2.986711 2.0898795 -5.828024 -2.0685337 1.7085391 -10.616679 -9.422588 -2.6166558 3.8282437 0.81128645 -1.2340147 -4.219436 -0.36554992 -1.7447432 -4.6025524 -0.4823991 -3.994488 -1.7010988 5.658632 -2.502187 2.2534442 -1.0596923 1.6172533 8.956129 2.364829 -0.1838913 -3.3987365 -1.8642027 5.6364 -6.5258026 7.7078376 3.0243177 -4.1631713 4.576044 5.48252 1.4575045 -10.444279 1.7270011 10.501918 4.0478344 -0.09337016 0.2530885 8.869288 9.770213 -4.0365944 -4.316248 -5.3954253 5.384866 7.206276 -8.112714 -4.1993027 1.1199584 -5.3469667 -1.5656108 3.756533 -2.8096035 -16.675863 3.353794 -1.5296323 -0.78595585 7.0899425 3.3299687 0.5932489 -5.959612 -4.8690786 2.6533496 -1.215586 -4.5928717 5.2538624 -4.938728 10.7279825 6.836413 -7.0605392 -4.6577854 -0.5740061 5.708292 5.327281 -0.560396 -1.2516174 -1.6921031 4.7045727 4.5902944 -2.8908584 1.750586 3.2180457 -1.7854822 -9.586144 -3.531439 2.703157 -3.4971359 -10.240062 6.7622037 -0.116089195 2.615671 5.2126884 3.2702456 1.9638267 -0.60241973 -3.143859 -0.8321313 6.9006953 -2.8644385 0.17007872 -0.37216672 -0.82513136 -7.3918266 1.4923563 5.4656773 -2.011131 0.12785734 3.4763453 -2.3647065 5.6291466 3.2425613 -2.0952604 6.8808675 0.2810519 -2.5179534 5.0614114 -0.86103 -1.3739305 3.6178446 0.87864256 -0.4792238 1.6735455 -3.8683898 -4.7780924 1.9316612 -5.6378984 -0.9731501 6.1151695 -2.1570008 1.8735029 -2.8898458 5.6678777 7.734669 0.21476907 -3.962388 -0.9725404 1.5920854 -1.9786139 -2.1593087 -0.81387424 -6.0188475 -0.4834607 -1.7997221 -4.6622806 0.54911816 -1.1615636 -3.3811715 2.443185 2.2501335 -2.0417545 -0.9689777 1.5815675 3.6449566 1.0608845 1.0693715 -2.325484 -1.157135 2.569879 -3.0965633 3.6388478 -4.0107408 -0.41088855 -7.468092 -4.61241 2.606717 -6.0967784 2.4135005 1.6160529 2.3369112 1.0911971 1.0109658 4.4878416 -2.216016 0.893439 11.207237 4.552507 -3.6791697 3.2437048 7.906179 1.4646547 -2.5657985 -11.275078 -2.6189036 -4.067088 4.828997 5.2799554 -5.966025 0.4506601 3.3048804 6.3542576 1.0288064 3.1906586 0.56015885 7.6759243 -1.3317701 -1.0995942 -7.7842016 5.027182 -0.6946826 2.124037 4.1875615	(6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one is a cyclic ketone. It derives from a phloroglucinol. It is a conjugate acid of a (4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate. It derives from a hydride of a cyclohexa-1,3-diene.
134123139	-1.7719178 2.2770014 -2.2537017 -1.2548362 0.6921226 -6.4287353 -3.9979458 1.5635884 -2.0251992 2.5128238 4.837808 -4.96307 0.840696 3.00209 2.5744932 -3.1641095 0.46704954 -0.7237153 -7.651806 3.7915573 -3.682812 -1.3391137 0.2787215 -3.2938094 -0.100920305 -1.7363405 -1.3209159 3.4110322 -3.0197313 -3.5335383 -1.4027331 -1.2007123 1.2661589 5.1608524 -0.048409425 3.708713 -0.7035248 2.8159032 1.8237547 0.034140266 -1.1703788 2.2535853 1.543618 -0.38701272 -2.9445999 -1.4939028 5.287496 -3.3258784 -2.4399562 3.0365644 3.9660635 0.7633383 3.1603343 2.7623086 -1.3644108 1.7703929 -2.7588248 -3.086649 -3.6199994 -2.23713 0.75206864 -0.22817305 -0.42292458 0.5073305 -4.2744837 1.6444322 1.038363 1.7914973 -0.18320003 2.5750031 1.6403537 0.5455758 -1.7569976 0.37526715 -2.0222688 -2.0942497 -4.6610737 4.4383802 5.470687 7.0224977 1.1787513 -3.569028 -0.9303033 1.9533015 -0.20307149 -1.6866343 -2.549508 0.7521843 4.83533 -0.3721885 -1.4857233 -3.3396163 -1.3697889 2.4551637 -0.054808423 1.6647828 3.7379932 -2.830622 -3.8096833 0.32528672 -2.5410857 -1.6331259 -4.3657937 -0.17692652 2.0235674 0.25268418 0.3330034 -4.2698293 1.1614022 2.1606762 -5.6918044 -1.4590275 -2.1877773 -1.990124 3.9431255 0.5591367 3.6160214 1.0727789 -0.9912197 4.5292754 2.3130884 -2.0427108 -3.8187146 -3.2182648 4.218185 -3.040554 5.415608 1.7261244 0.28942856 2.2947834 4.08294 -0.35285452 -3.5054533 3.6129653 2.8842423 1.0760355 0.914619 -2.1154263 2.5135136 3.1913068 -1.5855895 -0.53952 -0.3761891 0.29140273 8.002663 -2.4448817 -3.3032613 4.0993385 -2.8577433 0.32798508 6.2178483 -3.8834407 -3.6498325 -0.16321671 -1.4898822 1.1347144 2.8794565 -0.34980774 1.4471931 -3.391777 -1.3222201 -1.5319635 -3.637151 0.61089045 3.9014769 -3.885961 7.937474 3.8110714 -4.4735513 -1.742095 2.2973497 -0.1602701 4.3227525 0.3375114 2.7971797 -0.7116015 4.81738 1.4818823 -1.9425977 -0.9594085 3.560614 1.4644389 -2.8168797 -1.4772903 2.4934123 1.9213618 -4.7798257 2.1616917 0.9110999 0.084141195 5.8955245 0.41643542 1.8302004 -0.3331052 -2.6358652 -1.8512836 3.945934 -0.58333033 0.04474175 -1.4920195 -1.7417163 -7.140909 2.7137222 4.1427636 1.0187163 2.0483944 1.2065318 -0.26091105 5.0961947 4.3779893 -2.9190588 4.574892 0.66198057 1.9134753 3.5242987 1.5764898 -1.8007082 2.4272053 -0.96627975 -1.2890879 1.1992458 -6.0823464 -5.336647 0.37634706 -4.149084 -1.2302496 3.4697626 -0.6132861 1.8589536 -1.2202053 2.5000618 8.4608345 -0.43877196 -0.34616655 -1.0158327 1.8073738 0.07438625 0.55151856 -0.7691418 -0.5935771 1.1564057 -2.5183048 -2.146551 0.8512367 -3.1677163 -2.432848 4.791455 -1.0510926 -3.3860998 0.33618295 0.4534314 3.2848377 3.7461593 0.06805294 -3.0873632 0.7630223 0.8917629 -2.3956366 0.7914753 -3.8782017 0.18053399 -2.180886 -1.7352233 3.141151 -1.8222133 -2.6469479 -0.78457355 2.5644562 0.5080962 3.7251294 1.2245177 -0.91754395 1.7017779 5.8211303 6.871081 -3.7310731 2.5779147 2.3186882 1.811826 -0.55298984 -5.046103 -4.6631207 -2.775316 5.1451716 4.4595113 -3.618336 4.4769087 0.05133299 3.0092204 -0.8634637 5.2022247 -1.7306489 4.897767 -3.1432548 0.99179196 -2.892962 -0.03465057 0.8951248 2.1181676 2.3176124	Asulam-potassium is an organic potassium salt obtained by formal reaction of equimolar amounts of azulam and potassium. A dihydropteroate synthase inhibitor, it is used as a herbicide (mainly for killing bracken). It has a role as an agrochemical, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a herbicide. It contains an asulam(1-).
24778735	8.373283 15.156518 5.1084657 -12.701709 4.1691203 -12.350275 -9.589579 7.7593403 -14.843195 11.838641 23.50526 -14.71348 7.4600368 2.0168686 0.902331 -9.505427 3.3633382 13.103168 -25.995739 2.764969 -6.483984 -7.0936165 0.5872922 -20.89251 -11.783767 13.564971 0.5521447 23.762857 -12.494665 -15.003471 0.2809363 -12.465952 -7.3049974 9.927275 23.654812 15.088685 -4.837834 28.172108 -1.6349368 12.7101145 -2.1142821 -18.385021 -5.673455 -7.5425196 -22.2207 4.3314686 0.9484417 3.8155816 -3.7251143 8.280129 20.228102 7.9573674 16.3191 9.835126 11.634336 -15.878032 -0.054581292 -1.4285846 -2.4668562 -9.999154 -0.66852957 -22.555523 2.1439667 26.855667 8.657866 4.0967298 3.0055847 -3.8096323 12.505662 -13.8622055 3.4629292 -1.9276459 -11.95744 9.917274 -2.5353034 6.69776 -10.061535 16.204172 7.0261254 7.639729 -11.039855 -0.5057613 2.2884254 18.055943 3.5844421 -0.96898365 5.7756453 5.695648 26.485497 -15.398363 2.6759796 9.594212 17.084406 -5.590569 -5.239757 -0.4537241 6.580069 -0.21256225 10.794237 12.645003 11.88554 7.4727526 -9.814692 -1.8344169 -22.548286 10.067229 2.2600846 -3.0757716 10.546281 21.817825 -12.675059 4.715643 -23.717262 -6.6944275 4.127153 8.489651 -11.52979 11.634582 14.144868 18.035267 30.253302 2.4483058 -5.7771645 0.7792746 15.264674 -43.61753 22.947369 30.345085 -2.6213148 22.817032 23.31378 -16.676046 -11.01299 9.181383 18.276892 -4.3004856 10.169709 3.7084494 28.812675 6.8271027 -10.938459 1.8837078 2.757748 9.161557 24.97666 -33.51187 -6.3857713 26.094458 -19.229113 0.51519346 4.9215326 -0.7265085 -22.497747 4.1342907 -9.319227 8.529624 6.2167854 23.383373 34.609207 -5.686736 -22.876019 11.503333 -10.606407 -14.465929 20.980612 0.12228292 9.685795 23.351477 -11.049227 15.914208 10.375572 21.131907 -1.3841639 6.363459 -2.9000394 1.1364698 33.054974 8.686104 -19.261074 -20.080177 1.9786328 6.0110188 -11.040228 -3.3091807 16.234425 7.4396734 -8.419139 1.1302731 9.172511 15.826492 7.443956 29.335958 -0.6558075 -3.8007934 2.385499 5.5770693 8.265968 12.753817 9.759307 5.5966434 -10.79487 -0.34738627 6.634093 3.867623 9.385267 -10.046569 1.8476455 -5.140677 4.91346 1.3822322 -11.151308 0.31054386 11.620074 -19.386581 0.93159693 -2.7075486 -4.357314 -6.4260793 20.6515 -7.587545 -8.708075 17.669024 -13.838448 8.026413 -37.257942 5.1254196 -15.673145 -2.3033805 -9.64749 12.110083 9.9499655 7.4787264 -7.3893046 -14.226988 6.689476 1.8566059 26.306084 -4.266739 -15.932681 -6.125226 -2.9986696 -2.4475281 7.044371 -7.683342 5.01831 7.930449 -0.2855512 -0.74697757 -6.5722427 21.708572 13.903871 3.658143 -0.35696107 1.8403419 6.7465396 -7.6603117 16.125183 -12.44067 -16.37636 -11.567434 9.766152 -11.542388 -4.1781654 -11.9512005 14.733888 1.3160152 7.292975 -11.529195 17.482542 -7.174765 -11.976499 -4.5614038 5.246325 4.398573 2.9694576 28.28341 -5.011652 -6.7602015 16.804106 -9.675802 -9.601054 3.1090193 -10.737032 0.51320666 17.705359 13.080337 6.587224 -10.023493 12.830722 11.767145 16.489632 6.559063 13.509341 -4.216346 13.002004 -10.67248 3.5514605 4.735628 5.733041 9.354449	1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:5 in which the acyl groups at positions 1 and 2 are hexadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid and a hexadecanoic acid.
5281643	-3.5235348 5.029343 0.38853014 -2.993331 1.0408735 -17.159634 -3.7675588 3.034473 6.1357417 1.9300061 7.3881917 -11.528341 -4.4680552 15.921542 10.347294 -0.6308196 8.636833 -3.8034964 -22.769318 10.05445 -6.334224 -13.106311 -4.004234 -8.212582 -0.9268031 0.07172403 -0.08816237 9.778618 -2.1411436 -3.7641735 0.2187461 -0.92844725 6.4901686 7.0222726 8.408312 3.8905814 -1.7349197 5.980893 2.8938546 -2.7148588 -5.9924135 2.3390892 -2.3323915 -6.999896 2.2987518 -0.9420653 8.26389 -1.0175267 2.808433 17.40998 8.484869 -0.8807331 6.1471643 4.647831 3.872905 3.128276 -8.840699 -0.5419916 -4.0389624 -2.3364654 -2.1041286 -6.0452323 -1.673105 2.7387013 -3.0803251 -1.6117554 2.4906719 4.23106 -3.12086 2.05169 4.862363 -0.18903172 -3.803722 2.9988475 -2.6629148 -8.364241 -13.201802 16.652407 7.973512 8.145364 -1.6260899 -8.168038 -2.0332303 0.5455971 3.3818164 -1.329558 3.3282173 -1.4240655 13.308442 -6.397636 -1.5140982 -8.226313 -1.1857607 0.40723592 2.343613 -1.3683926 5.308349 2.087114 -5.721604 -0.42053682 3.8602972 -8.567156 -13.5776615 -1.9891664 10.184566 3.7171834 -0.6002658 -2.5341947 3.9422297 -1.4858301 -8.2716465 1.4660926 -0.06242411 -1.1669899 14.223289 -9.1840925 -1.4188498 -0.8828468 7.6560445 11.734767 9.173744 2.0685186 -11.420878 -4.8743286 10.410569 -14.230729 10.508538 8.784339 -11.650032 5.0193877 2.0337343 3.3079977 -12.550202 5.493053 20.640137 8.7146635 0.47291923 -6.2258015 10.13535 13.906075 -7.351971 -2.513865 -0.29764062 7.871746 20.333536 -9.330242 -4.7505717 6.6472025 -11.401228 1.2515604 13.493727 -1.9465337 -19.003487 4.308071 -5.6515503 6.3782153 14.06632 5.2175946 6.897481 -10.4642 -9.46829 1.2847826 -4.642835 -4.74015 12.984687 -3.998735 23.540012 7.2032194 -4.936666 -4.818851 3.1583586 7.290233 10.541181 -4.5348177 0.27341023 0.19688064 9.294849 4.896915 -5.079952 4.187073 -0.6115436 -2.0267453 -14.296534 -3.8762665 4.351623 -4.394551 -3.876543 0.14562741 0.21671803 1.07747 8.861219 1.2727177 1.7173883 4.176771 -8.074148 2.7654064 4.756296 -1.7547542 -2.1731617 -2.3963914 2.2701085 -9.573741 4.9383082 8.019356 0.35293454 -1.5682371 -3.3802974 -2.1980221 4.3926077 5.097041 -1.5612748 5.569222 -3.697582 -1.7547776 2.0017536 4.322246 -2.1805682 5.2406883 0.36050028 -7.654033 0.36715698 -9.371746 -5.4487524 1.5984721 -7.3706446 -6.457858 4.5622873 -2.2441447 4.6936407 -4.828315 4.6863956 10.042008 4.535664 -1.0517708 -6.688563 -1.0134422 2.5481312 1.2394978 -5.999662 -5.657904 -0.81595856 -7.9812326 -6.318552 -0.49154112 6.8224745 -0.5675976 3.9386024 -3.6094608 -3.5039272 1.2057012 2.4532022 8.113589 0.38977972 3.1721566 -0.677599 2.8560157 2.8764937 -13.277471 -0.9953153 -5.2825756 -3.5745082 -8.333407 -4.053706 5.2403507 -7.7602687 -1.8793087 3.0251033 1.9656368 4.5802393 5.24855 5.5244217 -2.45491 -0.91285187 12.628173 16.04436 5.427244 4.8405023 2.2363362 5.51882 0.81524146 -8.580376 -8.827403 -4.613319 5.905592 10.10913 -9.680651 0.8003781 -1.755204 13.386431 4.6062045 1.6823081 -1.4613625 14.499692 -2.091087 4.384781 -10.287065 2.677135 -4.680526 6.078147 5.1232877	Quercetin 3-O-beta-D-galactopyranoside is a quercetin O-glycoside that is quercetin with a beta-D-galactosyl residue attached at position 3. Isolated from Artemisia capillaris, it exhibits hepatoprotective activity. It has a role as a hepatoprotective agent and a plant metabolite. It is a tetrahydroxyflavone, a monosaccharide derivative, a beta-D-galactoside and a quercetin O-glycoside.
23104567	0.283257 0.4348423 1.7576429 -1.908578 -1.4212799 -5.3765783 1.3365426 1.2615687 -1.6739575 2.1766727 1.7693473 -2.3814192 0.5969213 -1.4087077 -1.3182037 -1.55374 -0.7491839 0.37349215 -1.4789817 2.6495068 -4.5715194 -2.1932125 -3.8217285 -4.173744 -1.3915963 2.6603494 1.8913912 1.8490195 -0.3492055 -1.8389469 -1.7738166 -2.491234 -0.055292822 1.9888414 1.9716345 0.42725086 -0.3837442 3.3545358 -0.75067604 4.8437886 -1.2113419 -2.218596 -1.1173946 0.8123205 -2.1830552 0.36632168 -0.7243936 1.7762256 -2.4098053 1.4931204 2.2553174 1.3214617 -0.044606887 2.175445 2.288268 -0.22219834 0.71766615 0.7765517 -0.6507747 -0.11935623 0.20099512 -0.7938931 2.0867536 1.7137359 -1.7130045 1.7131888 0.753714 0.0014692396 1.2886858 -0.49552557 0.7019948 2.7450118 -3.8044083 -1.4439465 -1.8953018 -0.4499014 -1.8628099 -1.3273803 -1.0424963 1.0114295 -1.4733198 -1.3709105 -1.9021752 1.92628 1.593178 -1.4492571 0.7238797 2.8902137 -0.41937715 2.446963 -0.47562516 1.8002317 -1.9258732 1.6752158 -1.8749303 0.8477609 0.22295494 -0.904466 -0.9475035 0.8166535 2.698733 1.8797828 -1.1969323 -1.2499657 -1.7876655 -1.9453623 0.5320265 0.9760887 0.3385472 2.4949753 1.2910713 -1.1940737 -2.8437514 0.7941655 0.649697 -1.3685186 2.1759467 0.43244517 1.618402 1.7098484 2.4088368 -0.62645656 -1.9674048 0.22750726 -0.4253151 -2.2495275 2.873974 2.7757938 1.2765727 0.49875012 3.3204246 -0.51931125 -3.1703734 2.3886478 2.5788255 -0.5002541 -0.15544696 -1.0363072 5.348904 -0.6631863 -2.342273 -0.22675648 2.3985407 3.5034926 3.9262807 -3.3938375 -0.40171224 2.3891294 -1.8651121 1.4108505 -1.3469194 1.2071733 -3.2283921 0.41754028 0.5602613 -0.5025705 3.3249648 1.5281007 2.2889237 0.16449837 -2.1253657 0.05990912 -0.85085815 -2.6921816 0.6078936 -3.1108248 2.1396985 1.1601002 -1.1554939 0.56699044 -0.4850055 1.1434655 0.3299196 -0.34123147 -0.75842243 -1.1949378 4.926881 3.031343 -1.5167071 -4.026998 3.3048503 -1.1690315 0.27182758 1.3374308 2.8736541 -0.4370107 -1.5541964 0.5252197 1.7151263 1.6553274 4.2680807 3.6224096 -0.666495 -1.5905663 -3.4513695 1.2658471 2.2627726 1.6746572 0.8893808 -0.33003095 -2.7958615 -0.52152115 3.308057 2.8246112 -0.7699529 -2.251935 1.1091622 0.9137221 0.5883803 1.7840466 0.21210459 -0.33394122 -0.522126 0.51603425 2.8107598 1.1248918 -3.0236273 -0.6688296 1.9452689 -0.1723597 0.66537404 2.4340782 -1.6727443 1.387136 -5.6429753 -1.2353138 -2.612163 1.3675301 -2.289372 2.391342 -0.64099085 0.697351 -3.1691298 -1.13009 2.2773364 -0.21633433 2.3304727 -0.6909107 -1.1514682 0.3730988 2.9672306 -0.47808984 -0.8262222 -1.6913524 1.2943443 -1.2349904 -1.4352925 -0.54937315 -2.5454328 1.1486981 2.696944 2.9689977 0.48400414 3.220445 -1.6756647 0.7745004 1.3014401 -4.5235915 1.3254799 0.5715151 -0.9283003 -2.4870753 1.221497 -1.5737712 0.74302787 0.93077147 2.980635 1.4059383 3.108363 -2.1733353 -1.7028835 0.8376144 3.3395708 1.5160766 2.440871 0.13368069 0.52264017 -0.77635753 -2.8242116 -1.1228235 -0.8896899 0.015267193 -3.6831672 -1.4554305 3.1177447 -1.394732 0.29292983 -0.24131203 1.3690733 -0.9970881 5.890543 -1.3550732 2.0156298 -2.3185644 -2.5122035 -3.6539242 -2.156478 0.39520404 4.4273405 2.1869745	3-mercapto-2-mercaptomethylpropanoate(1-) is a monocarboxylic acid anion that is the conjugate base of 3-mercapto-2-mercaptomethylpropanoic acid; major species at pH 7.3. It is a conjugate base of a 3-mercapto-2-mercaptomethylpropanoic acid.
6951071	0.15800963 0.4164399 -0.37451294 -1.485275 -4.5459623 -3.0019865 -0.057981715 -0.39684734 1.5462927 2.6202848 2.9583707 -1.1850576 -0.4285583 1.0201819 0.58499074 -1.7389674 3.8345206 -1.4270872 -3.2990973 -0.8873143 -0.23598397 -4.25057 -1.6175923 -2.526313 -2.3076944 -0.41492826 1.1972988 5.681069 0.3438744 -2.346018 -0.790994 -0.25369778 0.62329125 2.408265 4.1927853 0.66573626 -0.13577232 0.77288425 0.20929027 0.23131716 -0.5262288 2.1207907 2.7963996 -3.7721133 -1.5581601 0.12740451 -0.6933532 0.26031765 0.40729928 1.2450917 4.029904 -2.830819 2.804082 2.7162259 2.6090338 2.80803 -0.4927906 -0.22632265 -1.5984342 -1.873543 2.6011553 -0.96518475 -0.724082 4.348771 -2.8001812 0.6436238 2.8891819 0.9404552 2.1031435 -1.2774955 0.24379566 3.0895503 -6.157502 -1.2566082 -1.3319509 -2.1280777 -3.0411 1.5889047 1.6145461 0.0029579997 -1.6015139 -1.6513113 -1.806519 2.1596398 1.5854278 -1.7637987 -0.404399 -0.27453095 1.6129705 -0.077719465 -0.2684561 -0.77255166 0.70539033 1.6047381 -1.7048657 0.64749646 2.8330133 0.57376844 -0.83698547 -2.5924425 3.9607973 -4.384539 -2.130078 -0.43206313 -0.021724716 2.2029579 -2.1400006 -2.7325568 -0.42530334 3.3633518 -1.8981923 1.6910217 -1.6786503 -2.107 1.1547911 -2.9153738 -0.18066981 0.7836534 2.4532666 3.4404116 2.3067322 -0.13017035 1.7454984 -0.5052029 1.8907852 -5.7006245 5.4378095 2.0339036 -1.3078932 3.0929432 1.1522356 -0.1581786 -4.981609 3.144713 4.3249273 2.368434 0.6581139 1.7233622 6.932026 3.73427 -1.6295595 -0.8716443 -0.74009687 3.1543856 3.1853652 -7.530599 -2.3007367 2.5204804 -2.3190086 -0.5346173 -2.813396 -1.0424854 -4.074184 1.3021538 2.947311 -0.83179593 2.1245217 2.7586093 4.02993 -2.862999 -4.8742332 1.5251582 -0.14569376 -2.9937737 -3.3221817 -1.0563375 5.03022 3.529278 -5.494923 0.032344267 1.6904457 4.5595717 0.8703619 2.0400178 -1.2391664 -2.9907818 1.5843817 3.714396 0.36403883 -0.4515534 -0.3979819 1.1485146 -4.2218685 -0.80103064 0.4364489 -0.66671413 -4.8397136 1.2958472 1.3436959 0.17987421 3.1941698 3.220669 1.9895929 -1.0026625 1.5563912 -0.2955762 4.25172 -0.5136679 0.43157536 1.9009757 -0.25856295 1.6551595 0.99284124 4.753067 -0.73259866 -0.0028076144 2.8994365 -0.39296064 1.642348 1.2121146 -2.0280247 0.53971803 -1.0950549 -3.3221335 2.6670194 0.5076131 -0.053911388 -1.0007621 1.6676666 1.7099051 1.6507338 0.36444175 -3.3409848 1.3562849 -2.2631116 -0.43594137 -0.29400647 1.2088041 -0.4711857 2.1923199 0.7487016 3.430898 -1.0845058 -2.458068 0.8061458 0.87126017 1.1086992 -2.188102 -3.4651153 -3.0713217 0.5204529 2.1008818 -1.9925363 0.41915038 -1.7372091 -0.76657593 0.4176997 2.554173 -2.5763216 -1.0396006 1.0725569 0.24959901 -1.5879836 0.4197638 0.65317446 1.9125808 2.3208225 -1.9036411 1.020611 -0.61734045 -2.1751385 -1.6779342 -1.5165129 -0.2008676 -1.8149838 0.49608725 0.86269236 1.7524954 2.1577792 -2.4722722 -0.1218974 -0.9979548 2.4458935 5.020138 1.6740435 0.7359948 -0.016060099 1.7868207 -1.0175159 -0.15507925 -5.162321 2.013366 -1.5068125 -1.2112801 -0.3695873 -0.80412257 -2.8639529 -0.24759185 3.172184 2.3604085 5.4308825 0.3320465 4.064198 0.6005497 -1.3391411 -5.313368 0.8295635 0.8792628 2.4569001 1.4944601	(R,R)-chrysanthemate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (+)-trans-chrysanthemic acid. The major species at pH 7.3. It is a conjugate base of a (+)-trans-chrysanthemic acid.
7741	-1.279487 2.1448014 -0.9380288 -0.67106605 2.2700377 -1.5205894 -3.3078055 1.8313953 -1.1202589 0.9170227 0.09352265 -2.2873356 0.5194551 2.622931 -0.12187128 0.019388199 0.27605262 1.1610844 -3.6959662 1.260066 -2.2378511 -0.6414132 -1.4859862 -2.5746362 -0.6954975 1.0906428 -1.4406685 1.3936857 -1.4043491 -1.3418002 0.05092315 0.18394005 1.638681 1.5623331 0.5882956 1.170848 0.43353817 1.4773508 0.14363118 0.38536817 -0.13979131 -0.9491017 -0.46180433 -0.40829402 -2.3613324 -0.6410146 1.737518 -0.10446717 -0.21613577 1.0829319 0.64462686 0.08754406 1.5433544 1.1341668 -0.59775066 -0.8089441 0.82146597 -1.5810004 -1.9352392 -1.394598 -1.1553131 -0.57419026 2.2285779 1.9374394 -0.8370979 0.16171415 -0.8836515 0.914881 -0.6626787 0.89341444 0.108953744 2.4201055 -1.7938565 -0.89686096 -1.0685854 0.66549265 -2.023752 1.3562642 2.2323723 3.2804797 -0.10154556 -0.39671922 1.2820436 1.5871433 -0.80370194 0.0068880925 1.9097167 0.1425342 2.7418904 -0.8188136 -2.3463376 -0.3580595 -0.4843278 -0.16088015 -1.2005746 0.31895384 -0.81547946 0.085549206 -0.71856964 0.875614 -0.45035183 0.18408903 -1.4135025 -1.5206656 1.3136357 -0.4660555 1.7079576 -1.1194319 0.3956579 1.7599977 -0.8710606 -2.0151877 -2.0479994 -1.064767 2.634642 -2.3654127 2.2691104 0.44392988 1.4222302 2.2536902 1.1538768 -0.13125005 -4.056278 -0.18705027 2.0264716 -2.430231 3.1976998 1.4522604 1.0694596 1.7378604 2.8934023 -0.3499238 -1.6814933 1.0966041 4.0213346 0.76589173 -0.20368284 -1.2095556 3.291886 3.0523164 -0.6254821 -0.002797842 0.96203655 2.411483 2.5342731 -2.8396952 -1.4877522 2.5636542 -4.876057 1.7905642 3.0947366 0.43765208 -4.1505194 -0.20228864 -1.7589072 -0.2840249 3.234172 1.1721635 1.8492537 -3.0697048 -0.24299623 0.59745693 -2.8221555 -1.593915 1.9307352 -2.2693098 2.79571 1.0557235 0.17202261 -0.04304026 -0.5802001 -0.83439815 2.0910857 -1.3339871 1.1486032 -1.821132 1.6596371 0.18222886 -1.8376504 -1.4112892 2.488762 -1.0184054 -0.85453516 -1.8327414 4.290922 -0.26018107 -1.128968 0.6727419 0.28481817 0.16287136 5.6953483 1.4795899 -1.0421207 -1.6680515 -2.2609859 0.34757328 -0.7553952 0.25638133 0.568608 -1.485574 0.1600852 -3.6502886 1.5024682 1.0714469 -0.44615883 1.6085086 -0.3550156 0.35604057 2.1944208 1.6722202 -0.08229855 3.1385453 1.7729061 0.76652265 1.7172294 1.4568788 -0.6722532 0.76674443 -1.0554287 -0.43175966 0.88042426 -3.998056 -1.8978447 -0.31099755 -3.50502 -0.8785959 0.54970014 -2.2475972 0.7480684 -1.6219419 -1.6397817 2.339371 -0.20894554 -1.3615577 0.26709345 1.6766355 1.8708823 0.8973503 1.9418613 1.0655606 0.70457083 -1.8353106 -1.5054742 0.46673512 1.2832482 -1.7622926 2.09719 0.56556743 -0.46290696 0.54712945 2.1907887 1.0354438 0.8437915 0.29836676 -1.4065255 0.18663284 2.1505318 -4.4896502 -0.13263315 -1.6689962 -0.22844678 -0.82603717 -1.9515263 1.291343 -0.79743034 -0.25045675 0.3780827 0.065397516 1.5421418 1.2943113 -0.8793673 1.1252813 1.588422 1.6784838 3.8282943 -1.3347136 1.1521299 -0.23303497 -1.2594568 -0.48754838 -0.88042337 -3.705553 -1.6280056 0.9415207 2.583726 -2.4921627 1.2143707 -0.49174523 1.137741 -1.9665512 1.923331 0.4422891 2.1907358 -1.1461976 0.7418219 -1.6735705 0.15525745 0.35264674 0.29324722 1.3679622	Betazole is pyrazole in which a hydrogen adjacent to one of the nitrogen atoms is substituted by a 2-aminoethyl group. It is a histamine H2-receptor agonist used clinically to test gastric secretory function. It has a role as a histamine agonist, a diagnostic agent and a gastrointestinal drug. It is a member of pyrazoles and a primary amino compound.
62389	-2.0285008 7.032512 -0.6891398 -3.0373852 3.2751334 -5.0137525 -7.33045 5.404366 -2.063274 3.4552736 3.928625 -5.130261 1.4759616 6.3538513 4.8641753 -1.5136459 0.19312975 1.2334329 -8.9522705 3.1024296 -6.4777775 -0.67139924 -4.2184215 -4.794218 -2.6761308 -0.03124988 -0.6741954 4.799302 -0.9388026 -3.8599262 0.63323927 0.1285257 2.703134 1.5575466 2.1420095 3.7513328 3.6382866 2.6790059 2.2463694 -1.5901269 -1.8410108 0.3782258 -1.0999712 -2.5029535 -4.2994294 -2.8273427 5.7513137 -1.3938255 0.16792819 3.2862077 4.726802 -0.1823291 3.4273338 3.206755 -0.26320198 -4.0504684 0.011772253 -4.549778 -5.051729 -2.030737 -1.8511957 -0.0921276 1.8269694 0.6089318 -1.851397 0.75609905 -2.223909 0.6234703 -1.4054563 2.830713 -1.8822509 1.7442033 -4.2190576 -0.79431665 -1.8603603 2.0995574 -3.4018605 3.5893214 3.3767536 5.3081393 1.5287488 -1.4910405 3.4188988 2.714811 -2.740828 0.73319274 4.1522813 -2.7209466 4.145407 -3.2097769 -2.3158991 -5.074859 0.8419337 -1.0458286 0.58495647 0.61249226 -0.8164545 -0.5744337 -5.038725 -0.97101307 -2.901745 -0.84048027 -3.9392443 -1.8382397 4.282078 -1.2339436 3.257982 -2.3258436 1.1614283 3.0649364 -2.5199087 -4.0756717 -4.434974 -3.3168244 5.9331455 -4.2038617 4.6793127 2.7942708 3.5864882 5.6532645 3.1325173 -1.4846126 -7.695616 -0.07696127 8.40155 -4.0318856 7.8901925 3.663191 1.2308902 2.7482624 5.9903593 0.87473804 -7.0825214 3.8474371 7.2809277 1.9290625 -2.6828277 -6.724519 4.5354843 7.0568647 -0.37801263 -1.9543556 1.2018884 7.371866 6.4252753 -5.7841015 -1.2954096 2.8947403 -9.555341 1.6664511 7.8898883 -1.9032652 -11.510464 0.94265217 -1.7760093 -2.5851114 4.745343 0.73323864 3.1503146 -7.443751 -0.43955863 -0.2298155 -5.9088736 -3.0824966 4.5284038 -5.234605 7.525943 2.2855897 -0.07005303 -2.3724043 -2.2667785 -4.519459 7.025886 -3.6004517 4.5870395 -3.0309365 0.8893679 -2.0934625 -2.7194126 -0.511592 6.4313173 -2.0690174 0.15715775 -1.5024523 6.9889994 -0.63895965 -3.79612 2.4483418 -2.4771116 -1.6291845 10.035735 -1.6112198 -2.7579422 -3.792663 -4.5791826 -1.6843846 -1.3816626 -1.7409234 -0.31575784 -2.7119584 3.676901 -7.903517 3.3202844 2.909726 -0.80358773 2.9187002 1.6192575 -2.7832153 7.2435884 3.7981343 -0.57431453 7.991569 4.5842266 4.802904 4.785201 4.016304 -0.9172613 5.097982 -1.712494 -2.311086 2.4316494 -11.566579 -5.5053644 -2.2396958 -6.576342 0.24200553 6.5757236 -4.554277 2.039494 -4.501866 -3.440472 6.1553826 0.7937941 -2.6488404 -0.47079438 1.3362923 -0.33520418 -0.39457008 3.9158158 0.07584022 1.5165261 -5.4237394 -3.5960772 -0.9481989 1.5192367 -1.2780101 2.5551863 -0.7054405 -2.0582323 1.5808971 3.479759 4.0236025 5.315574 -1.1024101 -5.0320115 0.6486926 3.470245 -7.7000737 0.16879287 -5.3258967 -2.8090754 -2.8814912 -5.132502 4.4413567 -5.6799936 -0.4084041 -1.7445602 2.3787541 0.8998722 3.512114 0.86091614 1.371442 2.2060254 5.70859 10.529629 -5.748297 4.7049212 2.5853028 -0.17334434 -0.8474162 -2.7389517 -5.130698 -2.5802982 4.5083394 3.421814 -4.0254655 2.5928943 -1.0310405 2.6422868 -4.464201 3.5191653 1.6261308 2.9034004 -2.6331444 1.0839996 -2.5816793 1.2000262 2.0445902 -0.6544248 1.6868578	N-benzyladenine is a member of the class of 6-aminopurines that is adenine in which one of the hydrogens of the amino group is replaced by a benzyl group. It has a role as a plant metabolite and a cytokinin. It derives from an adenine.
15938	0.67114866 4.7136145 -2.3398595 -2.395773 5.890645 -1.5605401 -5.603334 1.7607611 -5.6420803 2.5293474 4.715415 -4.01122 -0.7575081 11.298677 4.394856 -4.791189 0.5234002 0.13855211 -3.8781095 3.5102859 -0.6135179 -0.54637283 -1.9872361 -1.0226388 1.7249435 2.7593641 -3.7991247 1.6827273 -0.44599423 -5.916395 -1.4391246 -0.88703525 2.75315 -0.3386221 0.63400155 1.1984277 1.1779636 2.0650916 0.5993303 -1.9682237 -1.6912348 2.7868009 1.2733221 -0.45793307 -1.5071939 0.5275811 6.6992397 -5.707055 -0.36082852 -3.5124383 4.524788 -2.0342555 3.1925073 1.1756988 -0.42427886 0.51830155 -5.195428 -3.6603484 -4.4541855 0.94208884 3.0474668 -1.3118716 -2.0963173 -0.33212137 -1.7243403 4.0426097 -5.010612 -1.8763037 -5.7131395 1.9532219 0.23111445 1.0285428 -2.2043352 -2.1922402 -1.4802169 0.11566678 -6.4528627 2.7450662 2.9364743 3.8114228 4.069491 -2.6885684 0.48960206 -0.33093882 -3.4327066 1.3539711 0.9701154 -2.4762218 4.879326 -1.0372586 -3.5951486 -7.7878866 2.0686738 -0.8894434 1.5307087 1.1785504 -0.38551092 1.1020881 -4.804702 0.7748593 -1.1150678 -4.6664205 -2.4352188 -0.42393 1.239782 1.6566403 1.096246 -3.815131 2.5570555 3.9402528 -1.7919441 -0.36622185 -5.4797373 -4.334231 6.1740756 0.03160031 5.380254 -0.28161526 -0.34051684 6.029355 4.868063 -5.2794075 -1.0875489 2.3939009 6.2199516 -8.689127 5.563881 3.327633 1.3875163 2.1266637 2.8138335 0.3134702 -4.1305194 0.39446634 6.704676 4.823331 -1.1963892 -5.609933 0.9290595 3.4400573 -1.6952899 3.792603 4.626583 0.25506228 8.408851 -2.9522166 -0.92356247 0.35711312 -3.8306653 1.4447334 8.383591 -4.6592402 -9.93528 0.21053563 -3.9069757 -0.4189594 -0.51004106 -0.60844207 3.8140607 -7.7062325 2.2912514 1.4211739 -2.4657874 -0.7582735 6.438896 -0.4929235 7.660036 1.5983541 0.48211578 0.90894073 3.2911882 -0.07568636 4.7548943 1.6281687 2.881934 -0.16342562 3.7606506 -1.2121543 -3.983766 -0.4051919 4.331007 0.013803929 -4.94312 -7.190052 3.0736604 -2.611925 -9.5188675 2.2467089 -2.1246336 -1.5145346 11.613444 -0.57711625 -1.6594087 -0.01108256 -3.432306 -3.558877 1.7693385 0.5235754 0.29062298 -0.37469247 4.0677066 -9.9385 0.48406556 0.58202004 2.525897 2.8928866 -0.24045719 -2.522662 6.4663515 0.347313 -2.3819764 6.884499 3.2976665 2.7011466 3.0725427 3.3380063 -1.0564586 4.078062 -0.09052212 -4.1929646 3.2948267 -7.178542 -4.3919935 -4.9468517 -2.142955 -0.2420371 2.7132134 -4.1385813 4.7093606 -2.4161208 2.9358315 4.2202563 3.2952292 -1.862629 -2.109705 -2.6646862 -3.4032357 -0.4709995 -2.2069588 -0.439676 0.8274187 -8.730957 -6.2934184 -0.37000084 -1.015748 -1.159568 6.30553 -0.2934842 -3.1939678 0.718892 -1.5486472 8.177677 6.171508 0.41837385 1.4839187 1.4405547 3.3426259 -0.96105886 -1.778487 -8.558696 -1.266063 -1.6139164 -7.4109783 1.6768686 -2.8597019 -0.20847388 -3.0702953 3.7572565 -0.5580179 2.2037144 1.7613277 -0.29051802 4.202831 8.911718 3.361732 -1.6498497 3.4549034 5.984391 -0.04493404 0.0527865 -1.7747732 -4.742143 -2.9596393 5.111465 1.6608219 -0.6618623 4.754183 -1.4681877 0.71789503 1.5623139 1.4082186 2.1832511 4.5478234 -1.9615817 4.728916 -4.04067 -1.5222797 2.8226483 3.216976 1.8662442	Paraquat dichloride is an organic chloride salt. It has a role as a herbicide and a photosystem-I inhibitor. It contains a paraquat.
56833860	-1.7006437 4.2114863 -0.90966994 -1.9414139 -1.2838447 -6.440442 -3.7387686 1.0005386 -2.7843134 -0.072484866 2.9827237 -4.677889 1.3222759 3.9285553 1.8984097 -0.74348134 1.0026991 0.558923 -6.9678125 3.8637633 -4.8369074 -2.1136346 0.24230227 -4.573591 -1.6766468 -1.4937419 -0.025666058 5.4606285 -2.107212 -3.4500575 -1.4691666 -2.635102 0.39989328 2.1644998 2.407245 3.9850714 1.3640288 2.3795922 -1.9868262 2.993221 -0.7826303 0.8338067 -0.48159564 -3.1365852 -2.4156418 -1.4623896 4.2779393 -0.41748467 -0.51806164 2.9371297 5.1278033 1.1183131 1.6653179 2.105235 -0.6868524 -1.8198421 -0.33976206 -3.1672204 -2.8255186 -1.0301409 -2.354445 -1.5085331 1.1211874 3.137998 -2.481251 2.4450016 0.21574874 1.8503497 -0.9301162 0.85978365 -0.8877218 5.2366977 -3.460986 -1.0112758 -2.086301 -0.7413744 -4.413536 2.6087096 3.2822082 7.7376194 0.83625156 -0.1818507 0.31034654 2.891403 -1.3337092 -2.5386598 2.3666353 -1.0279256 5.083425 -0.4971404 -1.627137 -3.4172456 -1.2133937 1.8345561 -0.20088375 3.187557 -0.5913812 1.0751673 -6.290474 -0.28292897 -1.3417403 -1.8231587 -3.3863516 -2.7188172 3.1358569 -1.5909644 -0.64913017 -2.1955674 -0.8173734 1.5023401 -0.09070465 -6.3468037 -4.457705 -0.16284569 3.9836578 -2.700345 3.1409009 2.6253905 1.5022267 4.8838577 1.3780724 -0.40176463 -4.3918886 0.20569141 4.6494884 -4.9543185 4.6241055 5.1643176 0.854706 0.9376657 6.977704 -1.1599133 -6.5647793 1.851133 4.4300385 1.1935815 -2.8075743 -4.4340353 2.7439651 4.112837 -3.6731982 -0.7954736 -1.3593142 3.803945 7.0695686 -6.150505 -0.43418342 -0.07320529 -3.3653567 1.5103787 3.4853208 -2.0444944 -10.1371975 1.8550373 0.8048085 -1.5146263 2.5961165 -0.45046312 1.2895558 -5.7619624 -0.61072874 1.1958942 -1.0302782 -4.3750205 2.0225663 -2.9937477 5.885226 2.3159332 -1.9207814 -2.0678585 -3.3585036 1.4382839 3.2966633 -0.4819706 1.1137112 -2.8988945 2.8616726 2.3452883 -4.272779 -4.5853457 6.337944 -1.1531397 -3.105097 0.1232847 3.9370604 -0.758388 -5.7842402 3.6479836 -0.4198701 1.6979228 6.004944 1.0161397 0.12945375 -3.0589473 -2.4656909 -1.0110189 4.3078036 0.5437143 -1.2963021 -1.2104843 0.7601754 -4.953319 2.3781364 1.796489 -0.17898174 0.7470907 1.9286621 -0.40047807 5.080472 2.4481664 0.5157761 3.3752642 -0.06787243 0.72058886 4.0068297 1.8302891 -2.8467968 1.9977753 -0.62349 -1.9574969 0.17371586 -3.8748598 -3.0422976 -2.3526852 -7.301608 0.74895394 1.7748418 -0.7106532 0.024169706 0.23865864 1.5766954 5.856827 0.12725434 -1.294193 0.94560903 -1.0936315 -0.49313563 -0.4079222 0.28340667 -0.8599483 0.08678795 -1.6733156 -0.86336863 -0.38120812 0.8418166 -2.1595943 0.105428465 0.98054886 -3.3387637 2.081552 2.7902024 3.4133587 1.041789 0.38305557 -4.1342874 0.023738615 2.5522544 -3.436203 2.1277437 -1.2135177 -0.02357696 -1.5703564 -4.324737 1.4228153 -3.7137434 0.86575526 0.60611886 0.8907218 1.7667551 0.12324202 2.7278733 -2.509793 -0.7305714 5.9697204 7.532795 -2.338739 3.3944736 2.7413924 -0.96335447 -2.263574 -4.3235016 -3.5359406 -3.8667054 4.947569 3.2838142 -2.533869 1.1305082 0.57321244 3.685753 -1.0303226 3.6086185 1.6868937 5.033564 -5.176032 -0.35491586 -3.5528772 -0.96122557 0.40857226 1.3490595 2.484333	Bruceolline L is an indole alkaloid that is 1H-indole substituted by a (2R)-2-hydroxy-3-methylbutanoyl group at position 3. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, a secondary alcohol, an aromatic ketone and a secondary alpha-hydroxy ketone.
71464615	-2.012186 7.2712784 -0.89466757 -12.027984 -0.22663338 -15.147938 -3.0882986 5.404298 -7.505047 1.7484525 5.5998845 -11.641847 0.117797434 -2.6379008 -1.9779809 -6.7464395 -0.88757616 -2.5653074 -12.870495 6.6054516 -11.335013 -7.302019 -2.9380224 -9.797591 -3.638625 0.7987596 5.6551385 6.892748 -5.648215 -10.96115 -0.24105045 -6.4211845 -0.04022574 8.115158 3.1724067 6.8592896 -0.8621216 5.7689896 0.5625049 12.732806 -5.260279 1.641519 -1.524168 -2.2678003 -15.477646 -2.4809463 2.1268187 2.985693 -4.0468197 9.4264555 9.442154 4.831512 0.8211658 6.4958773 4.5944066 -1.1397314 5.238606 -0.07181842 -2.9964395 -4.0859847 -0.1092892 -5.6266212 9.691588 6.0318747 -9.452278 7.848962 7.300358 4.735162 -0.57939065 2.446962 1.0921149 9.69029 -11.432912 0.38610315 -5.948863 -1.0717204 -6.41467 0.10118835 2.6635854 12.066958 -9.756998 -6.537405 -4.5932426 8.155133 6.916661 -6.520867 0.56722564 4.9199767 8.341188 0.8375652 -2.623172 -1.6920868 -2.90918 6.7604327 -1.6378366 3.045538 0.3050251 -1.1639059 -9.7765255 2.3229125 2.7773948 1.4614956 -6.398059 -7.3784466 1.2710159 -5.064424 -3.7235115 -0.7927539 -1.5287226 6.8487177 -7.7615714 -8.574866 -10.202419 1.5790334 3.0423157 -3.7660885 6.2874823 8.101663 2.6062698 8.429601 2.7240145 -1.3079529 -7.820425 -1.058003 7.190144 -10.483134 13.449043 15.679443 -0.37384745 1.2474827 16.273703 1.3734882 -10.625077 9.973795 8.576776 -2.7137365 -5.8819256 -3.3820732 15.826718 0.13011327 -2.5945852 -4.545283 1.0613401 8.867031 15.682496 -15.395305 -2.4469366 6.323662 -9.882254 0.27325702 6.700457 -4.356964 -10.658008 4.562536 -1.4764378 -0.24530295 9.471524 5.046862 9.189052 -7.3410053 -12.397054 0.05310255 -4.7173004 -10.037009 3.794844 -10.173699 18.953175 5.3024106 -6.2820215 -1.4579785 -4.7960052 6.997862 6.4000406 2.338216 0.4774083 -6.4292436 17.197823 11.82561 -16.113192 -17.676224 11.404282 -3.5982413 -8.757229 4.3311954 9.161918 5.2701135 -7.76253 3.3270864 5.359369 8.523444 13.986028 8.455837 3.854327 -8.233796 -5.6539426 0.81165487 6.550517 5.069441 2.66053 -2.8265269 -7.5987973 -8.855906 1.9228451 7.642814 -1.4064398 -2.7969472 8.574707 3.5351295 9.643541 7.2340593 2.978659 2.9560366 1.4224564 -0.9359411 5.375005 4.2355356 -11.131696 0.09944421 5.3809023 -0.13489123 0.81585115 1.7012603 -8.373945 3.7653372 -15.168367 2.7012537 -1.4271291 2.9931562 -9.95558 6.318727 1.6184702 6.9900265 -9.705087 -4.737815 3.5308633 3.9410856 5.5170164 -1.0308568 -1.6799469 0.13533758 4.2410035 1.7959783 -1.4866891 -1.56684 3.2949243 -7.127783 -0.54526496 -1.0824392 -8.350869 3.1507573 10.665697 7.0738535 -1.9773877 4.7969713 -6.3982534 1.625159 11.91277 -4.9749284 3.7829206 -2.8299313 2.088883 -9.402012 -3.51151 0.77573436 0.42147338 1.5950313 4.0229306 5.859737 8.317322 -3.046366 -2.5125744 -0.54924554 4.4188023 9.428064 12.454433 -4.500758 -0.5215828 3.311368 -4.5418477 -2.8591166 -10.486377 -1.7612643 -1.8009341 6.6286397 10.016769 -0.9736509 3.7001522 1.9128184 5.611292 -4.2885494 15.0124655 -1.8971225 8.0658455 -7.3427334 -2.7440217 -10.33041 1.9955152 0.8246421 5.8666286 6.2636895	Asn-Leu-Phe-Asp is a tetrapeptide composed of L-asparagine, L-leucine, L-phenylalanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-leucine, a L-phenylalanine and a L-aspartic acid.
16736464	-1.0358483 7.826003 -2.6161695 -5.319574 -4.8770323 -15.644558 -5.03161 1.6804276 4.737769 4.8767924 8.962392 -9.050543 -0.27149272 12.0137005 8.048406 -2.1430204 8.507606 -2.974976 -20.312603 5.0703096 -1.4275134 -12.922324 -3.7209678 -6.8737664 -3.372973 -2.7283962 2.4435043 14.484113 -2.3294606 -7.896734 -0.46499494 -3.351435 2.8983645 7.677794 8.336959 3.9654174 -0.8187642 7.5874753 2.8309731 -1.978393 -4.100846 6.21315 1.4604313 -10.558499 -0.9549191 -3.1423328 5.7988386 -1.0539558 1.0917704 13.59968 10.759664 -4.1816726 5.8240523 5.7176914 4.6618047 3.121348 -8.120784 -0.02960325 -4.1202765 -2.846252 1.2543033 -3.937569 -2.378058 8.525267 -8.057418 1.5472219 4.4114094 3.5471213 -1.3523949 1.9261596 4.490119 2.7208183 -8.545986 2.1355488 -1.8334405 -5.8069916 -14.699641 13.661996 8.946563 10.813779 -3.3360646 -6.1842794 -2.7377708 4.7422686 2.0876029 -4.5149345 1.6031005 -4.1762433 11.508021 -4.40248 -2.5158103 -4.8858714 -1.116143 3.3086274 -0.3896712 1.5657786 7.2329693 2.0073876 -6.03855 -2.9983556 3.8378222 -9.684632 -13.353491 -1.7034987 6.969587 3.2023618 -1.4559585 -6.976285 1.4123673 1.2921425 -5.222982 -0.34827128 -2.856537 -3.5525606 12.907038 -6.5258646 0.97626466 3.3459277 5.723863 10.857568 5.6716456 0.77902395 -5.719086 -3.3368719 8.626793 -15.792624 12.799695 8.079131 -7.0298 7.2777753 3.6698809 2.5364554 -16.146832 6.5019364 19.237408 7.4353795 -0.6685733 -3.02619 13.313244 15.80081 -7.414357 -2.6114 -3.8091364 4.195291 16.654854 -14.530334 -6.9671445 5.7774243 -11.330249 1.5881444 8.24451 -1.8688394 -20.377453 5.896805 0.8483969 2.8876224 11.589146 6.3584538 7.8894444 -10.2587 -11.437456 2.606874 -4.2645 -5.571332 6.1921916 -4.36773 21.923273 10.321733 -11.391835 -4.7499433 3.259668 9.570604 8.077291 0.9871884 -1.9888219 -2.1906672 9.765082 9.033936 -5.8826156 1.8852041 0.09011182 -1.6939065 -15.899294 -3.5363522 2.943221 -3.3858566 -9.821562 3.641936 -0.5591301 0.24370316 8.721587 5.180401 3.4805863 1.0684826 -3.1353338 0.39904982 10.194168 -2.2433815 0.4781155 1.8629067 0.96248865 -8.356638 4.23244 10.643647 1.2669687 0.43187433 2.371639 -2.582613 7.616865 6.854924 -0.23836343 5.915679 -2.8453841 -4.561875 3.222054 3.1124399 -0.96954834 3.8156579 3.9025302 -2.4930289 2.3872962 -5.836961 -7.046934 3.3381052 -8.419339 -3.724152 1.7177471 0.28510362 4.5357285 -1.4569873 7.5538516 12.044163 2.539918 -3.399812 -2.9836373 1.3510358 1.0255814 -1.3125186 -6.9583426 -8.136482 -1.2983923 -3.1618214 -6.800292 0.17115548 1.787173 -3.0076342 2.0843694 -1.324597 -5.1233087 -1.426178 4.367867 7.284964 -0.7034805 2.974417 -0.93607473 3.0675244 0.986772 -8.121023 0.8031931 -2.7233155 -3.329028 -9.069282 -5.108889 1.8573458 -6.582936 2.1893234 3.3629565 3.8578482 4.8115816 1.5317087 3.4495118 -5.03646 0.7358388 14.416725 12.142099 1.1048636 1.9503877 5.462564 3.660965 0.53828293 -14.406332 -5.3119574 -5.7025404 6.2195926 8.376345 -8.746259 0.7366794 -2.0711558 11.641564 3.5687115 5.2103353 -1.1549764 15.54742 -1.8938804 0.8572626 -14.098588 3.3631637 -3.226162 6.631296 7.821391	Alvaradoin I is a C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, an acetate ester, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
91848770	-2.06359 9.764977 5.7807636 0.36359107 1.2713976 -25.142185 2.3400419 -0.9788817 15.641001 4.5448327 -1.8791751 -7.1039715 -12.080435 10.155642 6.147769 -2.7250433 6.449723 -9.716505 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.2050831 6.6143055 2.3704214 -6.76058 2.215778 -1.1922061 4.4125423 10.648258 21.612856 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676755 -14.919445 3.7696128 -2.4118617 1.9644978 -3.5888467 1.0260633 -0.81063986 7.9482026 -1.1845601 25.397507 8.108898 -3.349309 11.587835 0.17547335 18.08666 0.9401362 -4.9625025 10.897421 -4.1309495 -2.1105661 4.8483095 -9.430394 0.4831769 6.7329583 -6.5756145 -1.121744 4.051073 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708821 6.0016317 1.5792539 -7.4808197 -18.778946 14.542602 -2.480696 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109304 12.039173 3.2024045 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096896 2.4569402 -0.78678226 -6.3797154 10.57263 4.461856 -0.024191007 -4.386026 10.69521 -0.51425904 -16.574554 -0.29122806 12.221344 5.652648 0.42368233 3.583502 2.7334886 3.9864655 -8.208828 7.665515 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117586 3.396108 -15.278109 -4.696921 5.992447 -23.533451 17.787853 9.365388 -15.563067 9.612424 -0.7951472 4.718785 -12.701147 17.519432 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.96265185 5.6210523 4.1253657 26.930302 -7.1906304 -10.440323 18.550915 -15.2528515 3.3031316 12.598665 4.562931 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.481809 22.842836 -5.5613875 -20.946596 2.0220387 -9.382184 -0.96448976 7.034372 -2.9003055 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.460656 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.661696 -12.485177 -0.47631443 1.7753136 -5.0790567 5.563492 -11.128672 3.0854442 -2.3031795 8.164759 6.598734 2.4498444 8.263756 0.97093815 10.112075 1.5765295 1.5789735 2.1994355 2.138904 1.7463208 -1.2668688 6.7114873 15.190017 6.910498 -1.4055619 -4.0766892 0.34784514 -0.34836125 10.170877 3.3217762 -2.3562274 -10.27143 -4.705947 -6.9560122 9.837888 -2.529979 1.1038871 6.3642783 -9.171962 -3.1189172 -3.2493124 0.24292322 11.618441 -4.1640487 -12.765195 -11.9555435 2.1107733 6.83987 3.8187387 1.3634396 2.7606924 4.4620786 3.4438949 -3.9811432 0.82010084 14.689735 -0.36644745 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091952 -1.1593832 11.16553 3.4968185 1.2921618 -8.9001465 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835399 -7.0151844 3.6926045 -0.102335215 2.2739282 -5.3609977 9.611773 4.8704286 10.340719 -1.1075387 0.85023534 1.7847211 0.47953257 0.2612836 18.720427 18.864527 -0.7134429 -8.496693 8.579224 7.490247 2.326954 -4.950394 1.5994399 -0.8483986 11.908119 -10.640167 -7.5221286 -6.212194 14.596338 5.00286 3.7617486 -6.518439 21.487715 -1.0365297 5.612374 -16.556736 -2.1216745 -4.9427714 9.6094475 4.8768277	Alpha-D-Glcp-(1->2)-[alpha-D-Glcp-(1->6)]-D-Glcp is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into their corresponding alpha-D-glucopyranosyl derivative.
46931127	-2.925616 21.86705 6.777857 -6.5049543 -9.47476 -41.213043 3.0047157 -1.3157437 21.703146 9.021133 3.1313534 -8.878067 -16.464964 7.497991 5.43602 0.962806 15.489324 -12.406874 -47.87792 26.58208 -12.2533045 -39.723846 -26.311016 -12.758565 -15.431839 7.8862543 11.163344 17.801403 2.5479753 -16.020931 7.8147073 -12.635915 2.7667909 21.581385 32.278645 4.8946395 -9.358612 24.192793 0.46437037 1.5305537 -24.682735 16.346935 7.322299 -1.9370852 -9.9967 -1.9750671 -2.946793 14.952447 -12.2987795 37.92905 19.63502 -5.4664803 18.069195 7.3075013 23.876024 7.1234174 -3.9822822 28.224289 -4.965514 -5.3574853 16.409887 -18.071367 5.3826766 24.917036 -16.034367 -3.685022 17.269403 6.7346177 2.817508 -13.811869 1.4727768 9.171694 -26.591743 4.894796 1.7449929 -8.467613 -29.314035 24.25728 2.7264457 11.255051 -23.349607 -19.255737 -8.703282 8.879911 14.332144 -12.824392 16.34336 7.5104294 21.85254 -3.7688184 -0.46242502 -2.5033891 -1.6958295 11.363872 -4.470144 4.2168508 19.355627 0.82883704 -7.1585627 -9.887908 22.438189 -5.345775 -29.169006 -6.610827 15.582779 6.296605 -8.913376 3.3885002 1.3791349 15.816137 -15.626543 7.3344994 4.3974867 -2.2459056 33.7536 -18.681767 -10.8701515 13.318633 22.560375 15.368887 12.348713 7.7149105 -26.899897 -10.007326 17.970858 -35.71155 29.37307 25.7551 -24.402489 18.226213 -0.32236433 14.804883 -36.452255 31.273458 48.02697 2.7895744 6.697419 -3.947514 43.938587 26.91864 -12.329316 -2.5133722 5.3948383 13.297425 42.521526 -28.286436 -16.465128 34.093693 -19.91961 2.3902977 8.381572 13.414078 -25.394045 8.383188 7.863093 13.882835 41.16134 25.169239 37.8085 -11.434306 -36.993473 -3.754713 -20.066269 -2.8524742 5.3695073 -8.410176 56.52086 12.789414 -26.092493 1.4710578 15.329571 19.887424 21.192463 -7.5892167 -8.333256 4.6034164 40.08347 33.4782 -10.41438 -3.1651986 -18.437382 -2.6390448 -25.601831 8.166501 7.418997 0.5744065 1.8662596 -10.215544 12.245194 1.1314905 21.1913 15.09331 9.391933 7.350301 4.2352743 16.159325 15.093273 5.311728 9.159587 1.4236553 -3.3992875 2.8224006 12.99926 26.796078 12.02545 -3.2013986 4.6223083 -5.2678275 2.9380765 15.6101885 11.529766 -3.1875556 -15.382541 -5.7312665 -2.2982483 14.569322 -8.430101 -3.6807158 16.147947 -5.997531 0.43979198 3.615945 -8.214292 25.96626 -19.626411 -17.446724 -18.79741 15.4470625 1.7328533 14.571791 3.5827682 8.048079 2.804741 -1.4273107 1.5768336 -0.9472728 19.543194 3.5071285 -31.657324 -22.273476 -1.579067 -1.6056297 -5.7096844 -3.1355493 19.096436 -2.86644 -0.92932415 -10.964968 -9.573437 -3.3692858 14.388429 8.691887 -11.438324 13.924866 10.915584 15.541212 5.2742257 -28.269373 -9.273684 6.9637895 -15.583731 -14.089582 6.0889606 -0.6676328 5.117169 -8.849573 16.466063 7.8427587 21.534683 -10.906245 2.740271 6.447667 -2.571582 5.316365 31.837385 30.282824 -5.5804586 -12.362293 10.011298 11.624496 -2.9380798 -0.9321067 5.6366234 2.445814 19.208845 -17.60971 -15.707619 -4.487321 23.585777 3.45845 17.892458 -23.61121 44.44774 -7.140904 2.4094718 -39.265865 -6.4147363 -12.337166 21.758308 15.157758	Alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-(1->6)-alpha-D-GlcNAc is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
91666369	6.542201 11.346028 4.394684 -12.72212 5.700364 -9.557101 -4.321192 12.84877 -7.698988 6.9740777 11.601644 -13.646608 2.2271085 -7.3949375 -2.9290733 -8.954341 -2.3606532 9.399112 -17.68202 0.36183676 -12.526552 -9.170542 -1.4708486 -23.505644 -6.6293516 13.664437 2.0862007 14.421579 -12.156323 -11.67519 0.8081068 -9.455731 -2.8707027 11.770259 12.39514 10.671021 -7.549087 26.786228 -4.750222 12.789683 -6.8757367 -13.780019 -1.9090245 -6.3789687 -18.711405 -0.09609502 -3.0148637 5.5693564 -1.9560328 10.863359 15.368629 6.400119 10.958589 10.094624 10.735733 -13.5954 4.1291394 -2.9083421 -0.9761001 -6.860368 -2.311396 -19.00316 4.7046366 21.6647 10.659525 0.65442216 0.89217937 -4.385328 7.639191 -1.3848641 -0.786493 -1.5040292 -10.470643 11.441529 -4.2717957 1.2594104 -4.499677 9.854401 2.526298 3.720875 -12.810403 -5.5741367 -0.25060454 10.579405 3.670274 -1.1357734 8.155887 8.529686 22.975924 -10.421752 3.5423477 12.064054 9.638452 -0.94654924 -0.19352487 -1.0712912 6.594146 -2.7430274 11.120051 13.43762 11.198207 10.178399 -9.239599 -1.5576435 -16.290142 7.09908 3.448806 0.45307523 5.8761234 18.951271 -10.122837 7.622066 -15.376163 -1.451717 5.2159977 0.15751079 -3.650928 5.448676 10.081869 15.711298 21.343187 5.7626495 -16.339146 -1.6293228 7.6103125 -26.611868 15.262152 19.452047 3.6230102 14.278203 21.259642 -11.600536 -8.677443 10.347628 14.216639 -3.8691788 8.458299 5.764088 25.980726 0.5800109 -10.970715 0.766695 -1.1960467 9.991966 21.905153 -28.014156 -7.0926313 22.408602 -15.895771 3.8949292 8.183156 1.3424561 -12.346001 4.316317 -10.164168 7.3811007 13.663694 21.47619 27.351692 -2.9317164 -19.646196 3.0498712 -13.463614 -13.438344 15.762517 -0.605063 13.361951 16.269901 -12.741408 12.9865885 9.137626 17.23285 -1.4090779 0.20708673 -5.226624 -2.9530778 26.762577 10.967373 -19.894064 -24.181427 2.7082982 2.7985148 -9.551736 2.8882718 13.099481 8.780712 -2.3320782 1.9518204 8.91545 15.16753 4.7453465 24.395153 -4.939868 -0.5562141 -2.881816 1.4244354 2.7507424 12.179092 6.464446 2.2524652 -15.642057 -3.9868193 7.476461 10.015696 3.129215 -12.296382 1.3544513 1.8520913 0.74450755 4.958348 -7.3794713 -3.1793585 8.667786 -15.665768 -0.86019814 0.02691161 -13.654042 -2.096946 18.030727 -5.0772862 -6.1862154 10.694075 -10.160483 9.024549 -32.442936 2.0439365 -8.701236 2.0228589 -11.153161 11.722511 -0.42593628 5.5411263 -11.340189 -10.589107 2.24751 1.4363544 22.111835 0.11307406 -7.598605 1.7199452 1.3892432 -4.0161824 7.009919 -6.7973404 9.234673 4.742589 4.966941 -4.918562 -5.5038676 13.063426 11.651879 -1.1712102 -0.44389614 1.9487109 0.80772114 -4.5072794 10.725306 -15.493903 -11.418226 -7.95511 4.3538804 -11.165637 -0.48419797 -9.378421 12.980549 -1.833108 0.6886945 -10.424936 14.256685 -7.858488 -8.674092 -4.747771 5.631465 2.2042618 5.6627746 19.941246 -8.059197 -12.354111 12.667983 -5.222513 -6.7292805 -3.8833113 -7.365269 -4.6289406 17.568949 5.104933 4.0889044 -2.4245427 11.51203 7.24433 17.44245 3.8089962 12.003107 -1.3138946 8.180514 -14.392646 7.305438 0.72594655 8.849728 11.365641	N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyllysophosphatidylethanolamine(1-) in which both the N-acyl and phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl); major species at pH 7.3. It is a conjugate base of a N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine.
46931104	1.1260134 7.2924156 5.2139554 -12.62023 -9.2495575 -12.653774 -3.0417902 14.676239 -1.235347 3.0633667 2.604034 -13.641504 8.46565 15.9131 -1.9455489 -16.52671 8.3766165 3.8445818 -18.208134 5.3673673 -19.14967 -15.925682 -12.606048 -28.55083 -3.2826376 8.911915 10.251784 19.695585 -10.5194 -12.966971 -15.402203 -14.153908 11.718766 11.875474 8.08248 11.625536 2.988459 17.186815 -3.0531847 18.469831 -5.826506 -14.576322 3.300578 -11.12243 -13.9633875 5.9511456 5.2904096 -1.3869934 -3.390923 5.9392123 13.535491 -0.9928323 14.541714 22.856785 6.3407288 -2.9135582 2.4678552 -17.621437 -10.106065 0.23844627 -3.8951695 -6.080221 -2.846962 11.685887 -0.42270577 4.107248 0.44597036 3.6675858 10.651159 -2.8566713 10.574245 7.62327 -16.734402 -11.611999 -13.14616 -5.9662876 -11.275993 8.792622 9.947713 15.841201 0.0885203 -21.081799 1.9444426 2.5441692 0.16940695 2.5603752 1.8666465 15.020068 2.8213422 -3.2644672 -7.9658566 12.448024 4.3358445 -1.5311689 -7.665007 8.77986 3.2751093 -1.1461618 -7.136841 -1.3514342 8.468136 -10.450892 -22.443804 -15.080515 -6.510232 0.8582519 10.373846 -8.678556 4.5925736 5.775665 -3.9269524 -3.0567155 -22.059914 -7.0412006 7.766162 -9.354479 16.194458 -7.197263 7.7845316 21.810461 21.384617 -5.715562 -19.818918 -8.490612 7.417228 -19.884415 17.783041 8.935025 4.82367 10.46164 23.746733 -9.833079 -19.45681 7.432567 26.492323 5.3163037 3.7224822 -5.3775387 36.328888 14.912703 -10.987631 -1.7652761 0.980976 21.07543 20.595972 -22.303167 -0.5608309 9.9843445 -14.372057 9.32259 8.618289 3.1978707 -40.545467 -7.690025 -6.186968 -3.8461277 25.886738 12.053827 15.956654 -12.170236 -23.7263 14.913314 -6.9211006 -21.636251 11.431621 -20.450294 14.704382 11.322198 -5.7299113 9.52789 -3.8271894 5.442965 11.790766 -2.4514658 1.90689 -5.4755173 15.409725 7.8628206 0.37101024 -9.292477 22.66146 -6.4857025 -10.356298 -3.753729 16.435064 -11.65102 -13.39467 14.071311 5.7716346 7.716421 25.749283 23.526049 -3.085865 -1.570268 -19.124432 6.6576867 4.2947755 1.9783998 -0.9816659 -10.533077 -15.2566185 -14.934931 11.721066 14.135214 -8.047208 -1.5104817 6.6635327 0.06802619 12.505449 9.032639 -4.7013216 13.033731 9.515574 -6.3022017 17.368706 -8.131153 -11.077615 -4.870433 6.9516854 2.195477 0.69628024 -6.0315323 -16.984928 12.932643 -30.875072 -5.2164674 13.270491 -9.066906 -5.5205016 -12.611254 -1.9772708 5.7714076 -5.655636 -11.493507 5.8813825 -2.0544147 19.193132 -7.4466248 4.884074 7.376573 15.06961 -10.408469 -12.610111 -8.200331 10.044307 -8.930964 7.642531 9.931075 -1.959453 4.781828 20.416967 7.7700415 -5.154226 6.025594 -8.607821 -2.0494866 20.794865 -21.157543 -0.59105194 -19.001865 8.647674 -20.98156 -3.3193505 5.4177814 -12.994231 12.308931 1.6513057 -1.2059047 10.813839 -1.7740557 -5.061214 6.6193967 22.258425 26.419943 14.180649 -1.0817325 8.4696455 6.2207484 -9.71429 -8.422485 -18.004457 -7.665188 -16.272423 -6.1968136 16.687344 -9.057882 8.4282465 -0.88168424 18.078598 -8.576195 24.058605 7.931346 16.247334 -7.200584 0.8584063 -8.2071 3.1276932 1.6408489 17.20302 9.544177	Preuroporphyrinogen(8-) is octaanion of preuroporphyrinogen arising from global deprotonation of the eight carboxy groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a preuroporphyrinogen.
76965275	-2.723332 1.8845401 -1.333805 -3.7594242 -1.6815727 -4.340682 -6.5829496 -1.1199952 -1.3689845 -0.87766796 6.406257 -4.533039 1.7888249 3.6657946 -0.3194789 -0.5333446 2.7262375 -0.9579419 -13.001362 5.0967517 -5.665254 -1.9354948 1.0540353 -7.2163043 -4.2362857 -1.4516969 0.27237928 9.379122 -1.4910282 -4.299445 1.2554293 -2.8381188 3.1330826 8.10283 3.4427762 5.158064 3.8921688 1.345171 0.035305336 -0.32939 -1.7409781 -0.40932566 -2.340294 -6.8293724 -3.5620153 -5.4401035 6.786574 -4.9669056 0.092156276 3.7614326 7.283319 1.9094163 4.861047 2.6752245 1.6983052 2.6314702 0.09109881 -1.0995451 -3.76428 -2.9826505 -1.528473 -2.406227 2.8173814 7.4105797 -1.5060446 1.5094657 4.6448655 2.0247374 -0.3435461 3.382232 -0.043083206 7.020631 -4.7696066 0.116235726 -5.0300255 1.211818 -4.182889 2.9626546 7.3095765 8.201296 0.106195025 -0.3119784 -1.6029745 3.4129803 -0.25006348 -4.4211564 0.42320913 1.5624635 10.205203 0.4892124 -4.170545 -7.0608597 -0.019930616 3.9514995 0.96917707 4.436963 0.7032355 3.0630226 -3.9630833 3.1287618 4.2178173 -0.60683095 -2.6077497 -1.3573359 -1.2453327 0.7904267 -1.7330534 -0.062444095 -0.5685314 5.0511847 -3.017454 -7.614802 -5.3309865 -3.5218806 1.377665 -1.4292783 1.3766094 4.6013913 -0.91778415 3.5407946 2.787964 -5.014368 -1.6071341 -0.8378133 3.1642292 -5.5327845 8.307838 5.0368447 -0.7275135 3.104892 5.313983 -3.7476754 -9.29585 5.4864044 4.7787485 1.7575616 -2.3505695 -0.9018432 5.4346395 2.0997405 -2.9678893 -1.6670654 0.8328532 0.6340667 6.5878034 -12.319069 -4.374325 4.0065484 -7.322846 -0.6649906 2.0009334 -4.153843 -6.6337514 4.8077216 2.9473886 -0.47010422 1.8377805 1.2556915 -0.17570515 -3.333183 -0.9217667 -0.94426924 -3.9853728 -3.2597067 0.79852057 -3.5335102 10.705781 6.1853 -3.5137107 -3.1748555 -2.155778 3.6771076 5.0665483 -2.358918 2.7557838 -6.9026394 6.3037076 1.1621896 -7.7477612 -3.878901 5.0101514 0.59688413 -1.0531206 0.067744315 4.737272 1.3635461 -5.985553 4.1998086 0.18324423 2.489617 7.355377 1.2738512 -0.4207819 -4.353289 0.043204136 -2.1839259 2.227918 -2.5709083 1.4542444 -0.8393866 2.5223622 -3.6529775 3.9845932 2.3337765 -1.0706908 0.28919187 -1.1947498 -0.7821558 4.1915402 -0.18986337 -1.9564059 3.6489456 0.5398444 1.464376 3.4625337 4.140804 -3.8442876 4.84652 0.9515334 2.2526765 4.584782 -6.294028 -5.1082187 -1.786471 -5.2113338 1.049346 2.4377952 -3.603094 0.96910435 1.8482558 3.4572036 9.621596 -0.8644676 -1.529866 0.6246724 1.3167388 0.34960142 1.107051 -1.7629957 1.6525128 1.245513 -1.0108286 2.360854 0.24636374 -0.46138173 0.44114918 3.096326 -0.463911 -5.896775 0.81415707 0.9481011 4.98245 6.511776 -0.23406695 -6.122734 -1.397344 2.6996202 -2.101755 3.2876189 -0.7041614 -0.9993518 1.6991209 -3.560103 0.8260337 -2.2035398 -0.9416914 1.0017139 2.7121236 2.605532 0.15146358 3.4347377 -6.248085 0.8425199 7.745025 11.234429 -5.9795513 1.8258579 7.44641 -1.5999458 -0.7046353 -9.940746 -4.346488 -8.391169 5.758384 3.9472961 1.917915 0.42255127 -2.3141513 2.783384 -0.68490154 5.277647 4.1056333 6.0741324 -7.9450574 1.2944975 -5.154755 -1.8585105 5.904833 1.8294793 2.1887462	(S,R)-fenoxanil is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (S)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (R)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (R,S)-fenoxanil.
5320287	-3.9981189 2.05067 -1.660496 -2.30163 -0.08202204 -8.45829 -5.849751 1.4739575 0.8356926 0.83416384 9.541502 -10.120778 0.025311925 15.045373 8.684303 -0.017873215 6.4041243 -0.24637441 -13.839884 6.8185167 -3.4973373 -5.9769 1.5683831 -6.0024595 1.4050268 -1.4164562 -1.6369457 9.91958 -3.0496576 -2.031712 0.85123134 -0.57487065 5.364012 4.725357 1.3115983 4.778806 -0.29659846 2.6330726 2.0408137 -2.6673486 -0.36021107 2.6440032 -2.4336865 -8.797547 4.3666744 -4.3738155 8.969834 -5.778537 3.530099 8.208635 6.889344 -1.1802745 3.3885763 4.9385986 -1.389209 2.87171 -6.5444365 -4.6943216 -4.074477 -2.3971374 -3.9369974 -3.3212922 -3.3286526 2.819307 -0.26060727 -2.4213896 1.6000891 2.2067628 -0.83582836 5.7634687 3.884676 -2.802066 -0.85187256 2.0478857 -3.1668012 -4.913105 -8.351387 12.827062 8.87405 8.742303 0.20722257 -5.8928056 -0.33492428 -0.27265903 1.9173934 -1.1288685 -2.1956336 -3.9309032 12.131476 -4.5290966 -2.3874843 -7.268182 0.29679662 -0.24488346 3.7966547 1.4817383 2.6764123 0.21698037 -3.77602 0.41771653 -0.46292984 -8.908417 -8.390223 -2.6288419 5.413018 2.9455404 0.16379105 -6.645757 2.9376147 -1.0074859 -5.7663918 -1.5475981 -4.02049 -0.3529098 8.320052 -4.0464363 0.91784406 -1.7915184 3.002642 7.420521 5.6135707 0.63231045 -5.2955337 -2.5642474 8.840899 -8.083938 6.273688 5.2312527 -7.095301 2.5222168 3.0710392 1.8242183 -8.974327 1.2019225 11.518465 6.636432 -2.2437527 -3.807801 3.9815762 9.35855 -4.6077747 -2.8009813 -3.3591223 5.4133973 11.290724 -7.485624 -1.5503143 0.4306512 -6.2345386 1.0305421 9.349015 -3.2265618 -15.927009 3.7938433 -4.502942 4.4486017 6.995956 1.1973592 0.76852906 -8.850409 -4.3509126 0.7500165 -1.9746042 -3.6606977 12.014593 -4.293991 12.113824 6.2793097 -2.765619 -4.6516614 1.5148952 3.3070402 6.611748 -3.048891 2.0574563 -1.1127067 4.830627 1.6167532 -4.9153852 3.1367078 4.3048434 -2.1606352 -9.262592 -4.1660504 4.3615236 -3.2358222 -6.6656256 4.502379 0.020703148 1.6278596 4.464045 -1.9187421 1.7188807 0.46775666 -7.1562505 -0.73836607 3.7736921 -3.276238 -1.6999242 -2.2132926 2.0981956 -8.001757 2.915771 3.5508308 -0.7793185 -0.3153341 -2.2940602 -1.5075943 4.9088283 2.5672338 -3.5816922 6.301704 -0.035824046 -0.56695515 4.3852983 1.2901603 -1.3816578 6.413583 -1.2464173 -4.21496 2.8756807 -8.8640175 -5.914082 -1.4356229 -6.0813336 -2.2312627 9.258189 -3.2448223 2.260038 -6.2476482 4.5142236 10.307456 2.0607288 -3.0912795 -4.77432 -0.1586852 -2.755922 0.7774346 -0.9491149 -3.11433 0.7517071 -6.4172087 -4.9853144 -0.50552976 2.2688076 -1.6409955 4.391567 -1.0753369 -2.832657 1.6709775 -0.1874696 5.7193108 5.687857 0.4899496 -4.2386055 -0.95741755 2.175945 -7.122648 2.2877643 -6.5613527 -1.2736753 -6.6503005 -5.7785816 5.524375 -7.6159515 0.30165523 -1.4129772 1.1436526 0.40076476 5.8095846 5.0739484 -4.2729225 -0.13346346 11.411189 10.774759 -2.1969728 5.4668474 5.6565595 3.729191 -1.4492443 -10.897701 -7.4446893 -7.5036473 7.270744 7.004776 -5.9680943 4.542202 -0.11393185 8.151938 1.7031032 0.41598263 1.1041348 8.81578 -2.74485 3.1530411 -4.77865 1.6029451 -2.4165175 2.8084404 5.4506197	Ombuin is a dimethoxyflavone that is quercetin in which the hydroxy groups at positions 7 and 4' are replaced by methoxy groups. Isolated from Cyperus teneriffae, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a trihydroxyflavone, a member of flavonols and a dimethoxyflavone. It derives from a quercetin.
7843	1.1935775 0.7950819 0.46223184 -0.4006426 0.7227955 0.44593543 -1.3698668 0.18173772 -2.1543756 0.95200956 2.204291 -1.9473648 0.8020388 0.09499812 -0.36958903 -0.8733011 0.24111351 -0.19824249 -1.6443398 -0.3622962 -1.0145185 -0.735706 1.1529313 -1.2762672 -0.0041546524 -0.14112899 -0.39228988 0.8304694 -0.9391773 -1.8122325 0.31349605 -0.9730933 -0.869029 1.2704724 0.9429325 0.86984056 -0.37656632 1.3920258 0.19245397 1.0911304 -0.35853386 -1.0054265 0.19510561 -0.9510671 -1.0726084 0.25464004 0.22629079 0.08155076 1.1004313 0.91842955 0.76609325 0.5090603 0.62086844 1.1883656 -0.25180054 -0.55881834 1.0852851 -1.0445321 -0.46076596 -0.68168384 -0.31410792 -1.9504495 0.91599625 2.6905813 1.3469706 0.3962215 -0.1687561 -1.1095706 0.3724771 0.081883974 -0.38306618 -1.0670148 -1.4851949 0.05039037 0.088136174 0.2943068 0.20689146 1.2192092 0.12372824 -0.4559381 -0.25068077 0.37321252 0.13294515 1.9469315 0.04984633 -0.15509334 0.51432586 -0.3308832 1.9985883 -0.9949269 0.7414016 1.1946055 0.20433803 -0.38107157 0.38322264 0.8816942 0.4857642 0.4488221 1.8328574 0.37744582 0.35182858 0.3341322 -0.45711097 0.58293915 -1.1788591 1.4073536 0.6382616 0.11990048 -0.68061054 1.5146729 -0.8732651 -0.040812217 -1.3403324 -1.0951189 -0.2571778 0.3623056 -0.05981812 1.2689087 1.3245625 0.5384453 1.5802758 0.34204727 -0.13133937 -0.418093 0.41463113 -1.6428719 1.106175 1.096078 0.74211156 1.3525834 1.8508487 -0.49271446 -1.6663256 1.409867 0.99730694 0.33245295 0.61045814 0.7575516 1.929077 1.0485895 -0.95454705 0.18039954 -0.9868401 0.16473377 1.216485 -1.7532291 -0.6365306 1.00597 -0.60741735 1.0138 -0.6303267 0.27999336 -1.7345845 0.8687697 -0.4861462 -0.45395166 0.52180374 1.2698872 1.9437253 -0.6306166 -1.6141907 0.19607645 -1.112967 -1.1137513 1.3594501 -0.13244565 0.97652197 1.2359114 -1.3501867 0.9753778 1.2593764 2.7058864 -0.38182804 1.1235621 -0.7109618 0.51116467 1.855195 1.3473831 -1.1493478 -1.9440572 -0.059799463 0.67316806 -0.55661726 0.5267126 1.5367604 0.1553747 -0.4302627 0.19731013 0.31205755 0.80234075 -0.53620887 1.9649274 -0.22758031 0.28948888 0.6440404 -0.23046452 0.51292443 0.66842115 0.50572765 0.538862 0.21557453 -0.31791824 0.023577109 0.8333202 -0.50763136 0.21541344 -0.046810284 -0.11971064 -0.21750146 0.8256206 -1.2913263 -0.3340221 1.1502973 -1.0409527 0.3671406 0.38638306 -0.5090666 -0.9978547 0.33376572 -0.54861724 -0.93676555 0.8677435 -0.84035623 1.1029105 -2.35951 0.5448015 -0.8601416 -0.44785196 -0.8045899 -0.29218903 0.494138 0.07037209 -0.09101551 -1.2315689 0.53869045 0.5547851 1.3301101 -0.26809973 -0.73039705 -0.15536043 -0.27643612 0.3261195 1.4010575 0.42276856 0.3950138 0.09088416 1.0559223 0.021517187 -0.87808967 0.5275766 0.61447734 -0.031037435 -0.37753543 -0.0374763 0.83471954 -0.71558785 0.81778014 0.1983855 -1.0101597 -0.9789933 0.96645695 -0.06479058 -1.4983023 -1.1666285 1.2475541 0.77212846 0.108605266 -1.1543359 1.5923091 0.397094 0.41590226 -1.7035967 0.39216936 0.2183399 -0.1572398 0.22541213 -0.18228218 0.39424706 1.6883206 -0.19179058 -0.8425031 -0.0019922387 -0.3219416 0.7022846 1.5315483 0.9522015 0.85927373 -1.1849673 0.6570694 0.7952304 1.6493514 0.92208594 1.7165409 -0.9467224 0.5278929 -2.057853 -0.21845213 0.3350978 -0.34086207 0.92528194	Butane is a straight chain alkane composed of 4 carbon atoms. It has a role as a food propellant and a refrigerant. It is a gas molecular entity and an alkane.
6918543	-1.1369154 13.810591 -7.9655013 -7.887807 2.63409 -8.634621 -19.460228 8.6246 -9.680033 10.193498 15.770548 -13.844758 -2.735032 19.284445 3.749555 -7.1474314 8.053205 -1.7297872 -18.10042 11.09526 -16.05582 -1.0577124 -9.681831 -14.609101 -4.9056087 -4.4641547 1.8769517 14.069605 -7.752925 -3.9177322 -0.5407181 -0.18119547 0.42333245 14.008847 4.750143 7.2534857 6.136958 9.6433115 -3.2067509 -7.7523227 -4.386737 -1.2630544 5.3394585 0.3890562 -9.046207 -5.50525 13.129794 -10.364556 -3.275953 9.806743 9.704266 4.655588 10.445429 5.336099 -6.1241574 4.6908617 -6.0211954 -0.9739186 -8.473406 -3.8656478 4.833962 -0.28624377 -0.17509627 8.408592 -5.1675863 2.5628195 0.417454 -1.7418905 2.413494 4.8351073 2.0002625 1.0027747 -4.829328 0.26831037 -6.1223373 -0.47591785 -6.780379 17.615576 17.859352 15.53177 -0.15185171 -8.972502 1.5676148 6.379237 0.5007882 -7.0368853 -2.9890501 1.9940774 19.765738 -6.432641 -9.24772 -9.989298 -3.7110176 2.8674066 -1.8808936 3.9746103 1.508821 -6.067376 -9.925129 8.754107 -3.6966739 -6.071828 -13.808382 -2.1538808 1.9226067 5.4504066 -2.2584016 -4.011213 0.84648144 7.2440777 -14.547176 -5.778517 -6.7687416 -6.7795496 10.093954 -10.077347 1.8606637 7.478042 1.7262675 17.146303 6.877142 -3.6145523 -13.036905 -4.524505 14.308185 -9.256831 18.092192 6.978616 -2.0725262 5.9138775 10.501452 -5.8205233 -19.008905 10.539415 13.236776 0.4778816 0.81351995 -7.841928 7.805228 7.4219313 -8.442033 -3.3184888 3.8586755 8.942046 15.260852 -9.002335 -11.477107 12.746302 -16.036278 3.144599 11.466413 -9.465038 -11.266471 3.0274758 -2.0949574 -3.3421576 6.2383494 5.3124638 7.459044 -10.582966 -2.3724713 -3.8871388 -15.481986 -3.6615825 4.517345 -8.628559 17.571459 5.601459 -3.688736 -4.1610975 -0.21906556 -6.49078 13.691131 -5.639641 6.22053 -2.7104604 10.966933 2.132997 -8.107623 1.4945937 11.435255 4.6211863 -2.062955 0.67719406 14.639897 2.861552 -8.781499 3.9652305 1.8238451 3.1115594 21.388477 -0.063453555 -0.27271578 -3.8860786 -6.6710167 -3.597353 5.083809 -0.9428776 2.7600951 1.0610032 4.65325 -15.192228 8.43391 7.7462873 1.2132682 6.077421 -0.68942356 -4.5742965 12.090197 8.797214 -4.399331 12.3464 4.497312 7.2743406 12.3672905 4.2522492 0.51646245 -0.9969492 -9.824249 -2.5940044 5.082666 -14.474321 -15.656626 -4.21937 -16.86362 -1.815827 7.8841114 -5.4877424 4.0068583 0.6149261 -3.0082867 12.846096 5.1594996 -7.014969 0.9924489 5.624797 2.8746662 4.081319 0.72755766 -2.9576013 3.9395719 -11.489358 -5.266602 -2.2308526 -5.0542746 0.029878378 10.034211 0.37266684 -9.682478 3.9955804 7.3781195 12.606109 16.206802 -0.024766713 -11.476838 -1.2358036 10.213098 -12.475377 1.1953852 -12.885352 -2.8660846 -3.5848324 -8.51014 7.755941 -12.3539 -3.4818878 -1.3464111 3.91329 5.6024256 10.09515 -0.23823646 -2.4396474 2.3125606 13.285789 23.37079 -11.684352 4.9671 5.012494 1.413426 -5.658666 -19.692812 -9.318213 -9.072917 13.1670475 10.991882 -7.6665163 4.8091626 -4.7278976 9.406565 -2.6969395 7.7105937 -3.4802327 18.094826 -5.931144 1.5006635 -11.34115 1.1928029 5.569412 1.3685 6.937882	Almitrine dimesylate is the dimethanesulfonate salt of almitrine. It has a role as a central nervous system stimulant. It contains an almitrine.
72715831	7.5594783 19.004515 5.3776045 -10.507766 5.364216 -24.798843 -3.773874 16.736073 4.602126 13.301854 16.191683 -17.503685 -2.2911904 8.619518 4.7054677 -12.114606 3.6156209 -2.638278 -31.23841 11.875067 -24.222591 -18.911541 -20.123255 -17.898546 -17.991272 7.7548275 4.8261847 20.101187 -9.596267 -16.525429 -0.9574988 -3.637795 0.57672 17.264824 21.12439 9.30984 2.7475958 18.693314 -2.4395216 6.64369 -12.945216 -2.0581968 -4.150408 -9.494713 -20.566776 0.63427216 8.460783 0.6019436 -3.415079 9.500453 23.031364 -1.6033342 13.934632 11.415152 19.13973 -6.317323 4.5668283 -2.6892228 -9.525957 -12.925634 4.6244497 -14.936509 11.246151 16.056227 -3.3921661 0.5002561 9.714337 2.211244 5.296592 1.1723627 0.10191232 9.644976 -22.256264 6.7895923 -3.6065824 1.5374413 -19.701046 8.825052 6.869432 7.9550877 -9.9655905 -9.598742 -2.3678172 8.628505 3.4482918 -4.034627 14.120985 9.076269 19.436954 -8.755227 -5.311584 -0.31221902 6.1128583 2.387945 -8.126213 2.8868215 13.991898 -0.26698822 4.5962954 4.9816623 9.853241 9.334915 -11.062636 -2.023183 -3.9573274 -2.7800958 -1.0239301 -1.7414993 7.0922537 23.200073 -19.759283 -6.510557 -14.495066 -2.0184705 14.528723 -0.13755089 -2.0411901 0.9730622 14.377742 15.328916 20.618465 -1.2847632 -25.370352 0.8599526 10.285234 -25.323273 30.400324 19.00174 -2.4119778 19.587727 17.063738 -1.6656177 -19.22159 18.554234 23.81535 0.89263415 7.1849604 1.0707656 30.14532 13.742512 -2.7811706 -6.4283657 3.2783854 18.052525 27.35316 -26.164568 -4.7821064 26.34213 -23.23566 2.7647228 13.510207 0.1885666 -25.580463 3.7793546 -4.3685465 2.5697086 17.749561 21.783527 23.63711 -10.411332 -14.507028 3.4380863 -20.515518 -13.782894 8.60692 -12.494161 27.454927 12.7786665 -19.340473 -1.0019611 6.5191507 15.095549 9.425822 -6.1808453 0.068197995 -9.821914 24.936329 12.513235 -3.0983083 -11.431099 3.6578596 -0.25899765 -7.2935843 -1.9695302 13.290126 1.9285396 -3.6910093 -0.75445527 4.3624444 3.4423976 15.258799 16.279333 0.88552403 -5.000012 -7.655586 3.1082282 2.6747005 -1.7226089 -2.231981 -1.2253855 -9.919205 -10.131455 12.015782 19.76276 2.2791994 2.7170525 3.9243858 -2.7969234 14.516167 13.674053 2.3975701 1.2840643 -2.05012 2.2683115 -2.156533 10.870342 -4.968558 7.8267937 14.48243 -0.18917207 -3.2726977 -8.359881 -10.298071 7.348155 -20.38526 -10.342637 -4.6625786 1.1829431 -1.2411475 0.2624637 -0.80405164 13.655626 -7.6409626 -8.55577 4.7426224 1.1544431 20.024858 -5.258993 -1.4726214 -4.7649794 5.817084 1.5919507 -0.0578316 -7.8645005 14.1342325 -0.49614856 2.4177406 -6.5729523 -4.809639 -1.3266144 15.058609 7.628326 6.3080096 1.1323249 -3.1609967 7.382106 5.892987 -18.72536 -5.182694 -3.0111768 -0.06920412 -8.334748 -3.308159 -2.587115 8.9679 -1.8020198 6.1834702 3.9395459 11.000522 -7.0798006 -0.23105216 4.0646176 14.113158 -0.008408904 24.751007 5.0520744 0.9829384 -11.702666 0.85523266 2.2726843 -0.38771206 -6.158305 -9.77742 1.4115196 16.120138 -8.196239 -2.2548916 -7.820249 9.27753 -3.980374 19.427053 2.5490134 16.36077 -9.047465 2.386062 -20.620335 -3.5732555 9.510145 5.981997 8.788088	4,8-dimethylnonanoyl-CoA(4-) is an acyl-CoA oxoanion that results from the removal of all four protons from the phosphate groups of 4,8-dimethylnonanoyl-CoA. Major species at pH 7.3. It is a multi-methyl-branched fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 4,8-dimethylnonanoyl-CoA.
57339251	-12.929511 58.326572 14.032074 -124.16427 -3.2810495 -120.212555 -20.704317 44.262318 -61.849052 10.828195 61.78756 -93.36347 15.061347 -35.476364 -11.871833 -62.338634 -11.865452 -14.684719 -97.61448 58.777225 -113.47464 -69.203026 -37.3212 -99.59134 -47.316025 28.753769 72.20363 58.721428 -52.26809 -94.49591 8.832943 -58.997475 -5.1074734 87.42939 40.10232 68.328735 -4.65536 60.587776 -0.60595316 121.094086 -33.93146 -11.013587 -29.3397 -17.760372 -129.30188 -23.069313 20.34425 30.838467 -33.814354 93.3088 87.71727 43.342625 14.150117 65.86783 68.161705 -20.180815 70.76222 17.153666 -19.279043 -35.56625 -9.247617 -51.390663 95.52696 51.369118 -73.22294 54.36808 67.48931 39.601994 -0.7332211 12.697115 -3.8907306 86.69968 -106.98311 -1.862736 -55.494373 -0.6075984 -73.00806 -13.834185 22.657793 99.93378 -99.42245 -56.675354 -44.331455 84.95161 66.51254 -49.34148 9.156466 57.06809 86.77865 0.18940157 -19.058065 -3.070101 -20.613512 65.00668 -8.953108 28.220602 9.939978 0.2625082 -70.0215 33.130554 26.22151 24.174 -57.60168 -56.468353 14.285147 -53.99623 -42.633038 -8.78974 -14.96078 94.48778 -86.98344 -80.09013 -92.98129 21.84687 30.481554 -35.61457 37.309406 79.13477 24.908375 81.98957 49.409443 -16.39535 -62.614433 -5.812764 78.91879 -110.05371 140.46024 137.60573 -1.7193177 43.924397 150.29982 9.70745 -95.10971 98.59514 83.780785 -31.075647 -45.694695 -29.417654 158.36993 5.475618 -24.455536 -52.796192 24.026978 87.212036 119.72722 -145.88458 -14.9770565 57.214676 -97.79055 -6.995704 41.18671 -19.28611 -78.58647 44.257896 -17.362003 -22.152494 84.55172 46.06656 97.25035 -69.04281 -120.2217 0.32009715 -55.598763 -93.131935 43.5215 -90.562386 147.41446 50.102177 -67.656265 3.2741392 -44.568726 70.44239 37.177513 21.447945 -5.996645 -61.088005 145.3201 127.68855 -148.78568 -168.18759 98.74917 -22.261665 -54.274357 60.18685 86.6099 37.859177 -48.243885 35.549416 43.554295 83.73122 112.72631 81.65263 22.2436 -69.79934 -36.34566 -2.5584562 50.595047 44.90331 23.558882 -25.70526 -49.1692 -69.2846 32.74357 74.98849 -25.522305 -28.51787 74.39168 49.466125 70.843155 61.086285 24.818771 14.235104 21.906883 -11.029853 40.037636 61.82642 -104.925644 6.8289657 40.256645 5.4469795 15.171592 22.416166 -69.296585 30.352133 -124.66158 18.38219 -11.8685465 34.266872 -85.917725 55.57996 2.2990415 40.84619 -106.50479 -54.186092 45.950615 36.21173 56.98093 -1.1344706 -11.865052 23.43218 53.382362 15.40617 -7.1795607 -22.963621 39.649162 -50.878662 -3.7241325 -16.775398 -69.29295 38.25108 104.68737 52.061596 -1.9423702 46.007732 -57.551228 0.33683705 104.99178 -36.604465 34.01673 -21.405611 23.272297 -81.62143 -37.92173 13.41553 8.570423 17.505054 34.838966 63.42179 88.21661 -45.40463 -19.203888 -4.9100494 36.01204 68.77532 112.25824 -44.769093 -6.088595 24.900557 -37.042747 -15.84708 -74.76479 7.80131 -15.726523 61.72513 99.7181 3.1887863 14.595822 21.598232 51.629967 -39.863003 140.34167 -15.831533 76.89976 -62.29378 -29.826778 -97.37323 9.730444 7.013134 56.874374 41.817844	Amyloid-beta polypeptide 42 is a beta-amyloid that ia a 42 amino acid polypeptide of sequence Asp Ala Glu Phe Arg His Asp Ser Gly Tyr Glu Val His His Gln Lys Leu Val Phe Phe Ala Glu Asp Val Gly Ser Asn Lys Gly Ala Ile Ile Gly Leu Met Val Gly Gly Val Val Ile Ala.
5315454	-0.40845817 13.104017 -10.318707 -4.0908637 -10.439914 0.6079544 -7.038045 5.962788 -1.1262445 0.10848221 3.2550921 -12.137842 12.651768 29.425331 2.0057995 -7.8166165 14.91215 2.971659 -19.286516 4.7594705 -4.0916004 -5.7943177 -1.430378 -14.840947 -7.6218357 -2.3844755 2.5708518 14.407316 -10.214722 -6.549575 -6.376645 -0.44943646 6.5264115 11.624472 9.53173 13.569579 0.9314995 7.7906647 -2.5697124 2.1557958 5.225874 -6.6180897 0.013853788 -15.37957 -7.7151423 -2.3083677 3.5613732 -0.71807957 2.4945683 1.7447613 10.718084 -3.2141757 7.136948 16.985558 -0.6692367 -1.7997448 -1.6790795 -9.532356 -3.2331061 0.12377107 -2.1449425 -1.6172805 -5.6197176 12.243226 -2.1910732 4.0171256 -0.6902801 10.62057 5.093965 -6.6639943 11.951891 6.7027173 -13.181883 -10.042127 -3.2922752 -4.911017 -13.149625 16.268272 20.215233 18.595352 3.0379834 -10.405402 8.200523 12.708518 -0.9362541 1.1110334 0.32914364 -0.32325515 10.346905 -10.869577 -10.614797 5.32593 8.983489 -0.06391187 -6.054101 8.25273 2.438882 0.60304904 -5.0129786 2.866131 3.8098943 -16.512848 -17.491009 -7.783671 1.4293365 2.877189 7.802472 -6.017426 3.6168113 1.3103762 -3.0856476 -2.9162223 -17.911636 -9.580332 0.7229644 -4.231764 2.948534 -5.1721253 4.940965 15.77974 10.895214 -2.674365 -12.786072 -8.026744 11.371468 -18.10776 15.027531 -1.9441962 1.3663388 9.327593 12.874359 -12.507684 -16.482594 -2.2860827 22.19304 0.7876616 3.3660312 -0.33631706 20.477137 17.705503 -7.2473297 -6.095134 -3.3462615 12.8551445 13.646152 -10.676044 -4.5498867 8.192561 -12.826945 1.8806858 1.85174 -2.2915688 -40.32234 4.656634 0.546108 -8.6191845 9.964574 12.389289 9.007862 -14.756533 -5.6904964 12.0054865 -8.668485 -7.6326942 9.864333 -3.201592 7.4747314 12.450869 1.7601013 -0.40364906 -6.5098214 4.787813 6.3785143 -6.2688785 1.7667854 -3.8177211 12.698698 4.074619 4.0602117 8.174342 8.08481 -5.8770375 -6.5148096 -9.136357 11.741934 -13.6725645 -20.461786 9.660256 7.748289 0.42837209 19.62917 14.477118 -0.15642229 -6.755511 -6.756063 3.7088475 8.187107 -7.612628 3.667251 -1.7702317 -4.7265134 -10.040676 6.8671207 5.5260286 -6.7090282 0.22958663 2.0473316 -13.906094 11.934199 0.73931605 3.4372406 19.27013 11.144591 -2.041295 15.182184 -5.8359685 3.8784924 1.6119192 5.3373795 -0.7366469 0.39946684 -7.83598 -11.353442 3.5368445 -22.898342 -2.4847894 10.14138 -10.9645605 1.2505565 -10.566882 1.2678908 8.935107 7.879345 -13.798557 3.2937267 -4.926143 8.262168 -2.381559 4.7757807 -2.5060387 5.908883 -10.36461 -5.41463 -6.9527264 -1.3570448 -4.1406097 5.974111 2.5334594 -1.1314564 5.8205748 11.181826 6.697129 -1.0355086 2.6116955 -1.7265848 -0.7276521 15.791355 -10.785025 -2.8362522 -14.487787 2.359719 -11.379945 -14.181343 0.5865005 -17.73199 9.621741 7.090361 -0.7011068 1.8822757 3.8821192 -3.5526493 1.1708896 8.047923 13.825932 -1.6695745 -4.536952 6.6014977 15.725973 2.8001628 -12.465956 -22.499245 -4.7732844 -12.528342 5.0036683 7.955872 -6.382637 -2.6480436 0.9469792 14.57169 -3.2405562 1.7639408 3.0097556 14.425749 -3.344794 2.7972426 -3.5541332 6.3598948 2.2617812 0.8998026 6.1935735	(E,E)-bilirubin is a member of the class of biladienes that is an analogue of bilirubin in which the double bonds at position 4 and 15 have E-geochemistry. It is a member of biladienes and a dicarboxylic acid. It is a conjugate acid of an (E,E)-bilirubin anion.
46878387	1.3852987 7.8197594 0.7121089 -10.023823 -3.1045609 -13.355259 -2.0041628 5.883332 2.0686238 9.778944 6.547635 -10.046917 1.0243862 7.8777575 5.3679833 -8.792253 5.293941 -2.5804434 -23.210676 0.39436117 -4.9446316 -12.673959 -10.4235115 -12.90597 -10.511152 0.74892926 3.6661792 20.233696 -5.5352893 -9.763914 -0.95201355 -1.4797294 2.3588262 7.71598 19.702991 5.7654595 -2.4335284 10.372675 -0.5112233 0.26301324 -0.5663507 -2.866425 -1.7513368 -8.135847 -11.74905 4.0360165 0.65164256 4.7195053 -1.2246296 14.01951 12.472615 -5.302892 12.609979 8.482573 12.940454 -4.8133755 -3.7470024 0.19409826 -3.8197918 -8.852024 6.0420713 -11.546122 3.2927432 15.131193 -5.557353 4.449724 5.301996 -2.455354 7.434767 -4.1061916 5.1727 7.0662336 -16.376831 5.2338624 -3.2942 -0.5704465 -14.433676 9.486633 3.385665 -2.5533552 -10.409565 -3.081914 -5.043069 5.158422 3.5009205 -1.4743671 8.449313 0.055096254 12.840358 -4.2047057 -1.9417759 3.1643057 9.443618 0.78194445 -1.9482362 -1.3330928 10.358436 1.4893368 4.8955526 -1.4093175 8.555398 1.9204918 -13.265371 -4.7359776 -2.6635714 6.0585732 -1.1124023 -0.59751624 6.8888865 8.775117 -9.297953 3.497683 -10.425045 -2.414971 5.0370374 -7.2847023 -6.256139 5.2152824 11.210773 16.199684 15.398956 3.5787942 -0.73137736 3.5739868 3.6307058 -25.32184 17.618143 15.308228 -7.7707934 12.86375 8.7893305 -1.248302 -15.333576 13.088189 19.014963 -0.5128337 3.15851 3.0206237 26.843542 13.80808 -11.118277 0.12199082 -0.30580115 9.34956 17.510912 -27.046532 -5.873552 13.045594 -20.496012 3.481348 -0.020933837 1.152147 -21.07284 7.7987537 3.9246736 1.321093 14.305296 18.076525 24.76695 -7.978721 -21.73039 5.253648 -8.081194 -11.1173 6.1115804 -3.1119614 15.378101 13.591824 -13.312684 3.338853 9.10183 18.08945 2.0624359 1.8912249 -7.85066 -4.601448 19.775652 15.193913 -6.891795 -9.506867 -3.978628 2.1889956 -12.133987 -0.9835681 9.605594 2.274483 -2.2680085 -2.2976882 2.5661356 3.232007 4.4208355 18.294489 3.9219015 -1.9259201 0.32133403 4.681943 7.558811 1.7922466 2.0722017 5.59608 -2.969222 -0.056296103 8.438646 12.707557 2.4004068 -2.7350411 1.2707169 -3.447904 4.517923 6.3717327 -5.39779 1.2107763 -4.586119 -11.076063 -0.26568303 1.3910917 1.4302592 0.8383381 12.55102 -4.6793804 -2.8828907 7.0146966 -7.6693 8.587782 -16.12829 0.19205366 -8.928968 3.0864794 0.92892396 5.37002 1.7397671 4.5849714 -3.8683498 -5.7080803 3.8310194 0.9407979 11.639105 -6.182875 -10.459382 -10.307027 -2.9871573 3.389033 0.5018556 -5.868116 4.2143955 5.3406906 -0.41714874 -3.4344993 -4.75012 7.225527 5.2691793 0.82789344 -0.51111805 4.2345533 4.986772 1.3798275 5.156329 -13.503298 -6.347435 -0.69555604 -4.438549 -11.933747 -2.810219 -0.5343909 4.732866 5.2378464 7.5165734 4.908882 8.881552 -4.0041413 -4.7634125 -2.3886628 5.1224837 1.6959888 9.822187 14.746418 -0.51684004 -3.9242997 7.7290707 2.4534888 -8.726163 6.629056 -7.3583946 -2.5671594 12.261732 -5.616002 -4.071035 -5.1702104 15.417929 8.797321 10.972238 2.432497 13.473599 -0.6221769 1.6866028 -13.915368 -0.010354102 3.940402 6.246085 5.5730104	Dolichyl D-mannosyl phosphate(1-) is conjugate base of dolichyl D-mannosyl phosphate arising from deprotonation of the free OH group of the phosphate. It is a conjugate base of a dolichyl D-mannosyl phosphate.
441427	-0.27772963 5.5328064 2.1144514 0.107063144 -0.085996844 -14.358145 0.4692902 -0.94674736 9.607225 3.1748807 -1.1783117 -3.8827882 -6.9403663 6.5973277 3.2052326 0.6526065 4.612206 -5.5722256 -17.897047 7.985341 -3.922181 -11.566322 -8.051088 -3.6294842 -7.872986 2.1702197 1.0320344 5.024302 2.0856202 -3.6024046 2.3652267 -0.6651581 3.3419993 6.7885904 13.287098 -0.31944805 -3.0790436 6.42299 0.4630881 -0.36534053 -10.092512 2.571762 -0.38624677 1.7066046 -1.8380417 0.044312388 0.72450155 3.6587064 -1.8791075 15.202831 5.185043 -2.6822753 6.744048 -0.09861709 10.371774 1.4254127 -2.7485826 7.504756 -2.183928 -0.6914534 3.5737634 -6.3695235 0.18547672 5.0216737 -3.8857946 -1.578698 2.8394086 3.7586682 -1.1438243 -7.1793933 0.6443184 3.2768083 -5.7698545 3.5815747 2.0475693 -4.4874144 -11.343339 9.242751 -0.2973402 1.109178 -6.084168 -6.194664 -2.9480238 1.7283089 2.5299532 -1.7559254 6.7031198 0.99521583 5.6606684 -3.340742 -0.40294248 -1.8661748 -0.3009546 1.3618045 -1.717838 -2.6956508 6.3776193 1.5458078 -0.12161726 -3.3829525 6.3402634 -0.9280375 -9.831569 -0.8923136 9.110972 3.3055277 -0.54217964 1.6067775 1.3350872 2.6598642 -5.237392 3.8844626 4.103691 -1.575921 11.896493 -7.389139 -3.5457408 3.6986403 8.534545 4.8737545 6.763159 1.5860636 -8.720618 -3.8857977 3.7914386 -14.131994 9.970977 6.3796606 -10.264318 5.6873903 -1.4686835 3.223297 -8.314759 9.155295 15.893138 3.511376 5.2674747 -2.3243194 9.70449 9.903752 -4.4773135 0.8112503 2.9670596 2.1982348 14.445051 -3.8193824 -6.219573 10.883721 -8.788941 1.4381347 6.99987 2.6222994 -6.300213 2.2291589 -0.3588918 5.020189 13.468097 6.2695813 13.056685 -4.015739 -12.836957 0.76846266 -5.356087 -0.73357177 3.05419 -1.7160988 20.317804 5.276774 -6.574411 -1.1830863 6.189109 8.1258 5.7625318 -2.1950717 -1.7987874 1.7185978 8.242125 7.6824813 -2.4269302 0.94011873 -8.139622 1.0423616 -8.642235 -0.09877078 1.4254384 -2.4520617 4.4170785 -7.239939 1.3422813 -1.7009513 5.2847314 3.8513517 2.1513646 4.3596663 0.65941846 6.347488 1.31108 1.5008365 1.5965493 0.82313526 0.715934 -0.16594943 4.084129 8.999989 4.2555666 -0.4780696 -1.6247025 -0.18223265 -0.14584956 5.738754 2.530265 -1.6206548 -6.2602696 -2.3629649 -3.9965737 6.5074205 -0.48814785 0.01503282 2.9079866 -5.691881 -0.7957615 -2.5981817 -0.7720875 6.945282 -2.0277843 -7.5887017 -6.7617326 1.4131861 3.7157223 0.75456715 1.6191725 1.0508078 2.6321094 2.9965622 -2.4158309 0.6253684 8.08064 0.62114716 -8.763264 -4.5255785 -3.8134277 -2.8162725 -2.2734795 0.52497244 7.165031 1.817042 0.9019025 -4.45539 -1.57175 -2.4056613 2.255256 2.5216935 -5.073769 5.0534983 5.0489426 7.105135 0.40309232 -11.176131 -5.226382 3.3266542 -6.3337116 -3.409444 1.7854813 0.22915214 0.7821827 -3.1724641 5.364726 2.1657515 5.8372693 0.409993 0.5609943 0.94147336 0.02022082 0.10330816 11.216575 10.769787 0.15057701 -5.154204 4.061538 4.767742 1.260888 -3.4484358 1.176091 0.12779641 6.2760687 -7.1532226 -5.1816645 -4.538399 8.141546 2.9907355 1.6614401 -4.962793 13.871334 -0.7529176 2.677221 -10.885006 -0.9482868 -3.8202946 5.210184 3.0408182	Beta-D-Xylp-(1->6)-D-Glcp is a disaccharide consisting of beta-D-xylopyranose and D-glucopyranose joined in sequence by a (1->6) glycosidic bond. It is a glycoside and a glycosylglucose. It derives from a beta-D-xylose and a D-glucopyranose.
3365	-0.42888302 6.552903 -1.1718022 -3.301142 3.403604 -6.8958364 -12.043298 6.498876 -0.81812906 5.831169 4.7122116 -6.101021 0.89225537 8.492276 2.3282208 -1.5172094 3.752919 1.6702536 -11.948156 4.7500844 -9.257367 -0.17363079 -4.85351 -7.2330337 -4.636276 1.128679 -1.1142819 6.2062855 0.5022267 -5.9139266 1.9869831 2.0550473 4.7117715 4.562534 1.223605 0.5612682 10.802386 2.8782282 1.1864465 -3.8479915 -5.73441 -0.86323225 3.8690195 -2.9292645 -6.072992 -1.2292312 6.466744 -4.9030623 -0.4134227 -0.7050869 5.8044405 1.6696982 7.066726 2.3660727 -1.4952984 2.028885 -1.0860935 -5.719789 -4.616385 -3.579967 1.3073568 -4.4096746 3.1144147 4.5992484 -0.89675075 -0.80147976 -0.13827655 -3.2015362 1.2066863 4.4870486 -3.295832 1.2245114 -1.4341782 0.7901156 -4.0518794 3.0517297 -0.2771929 4.564427 8.451156 4.103059 5.0253363 -0.5763526 5.4346457 1.7012577 -1.7181826 -2.1709402 6.761577 1.8220383 9.612938 -4.496909 -5.429919 -9.5765915 2.320665 -3.5877562 0.30326915 2.0170496 -0.13755205 0.43174392 -5.4688354 1.6981814 -0.7003647 0.02938284 -2.5762613 -1.8049273 0.82445204 1.9612241 1.9920237 2.3517153 -0.011559993 7.20081 -2.9867587 -3.0909696 -2.5542085 -6.3515244 5.3987 -4.459796 2.1869464 4.924287 4.6188717 6.1269183 5.5730066 -5.301052 -8.952104 0.9778681 5.1728683 -3.766938 9.517773 7.4815226 3.1442502 4.6622887 4.4037447 0.6016515 -10.652909 3.854931 11.813455 4.755346 0.08817585 -5.059895 5.6841326 3.7383504 1.417567 2.2888927 6.6296105 4.9911304 7.9151864 -12.260165 -4.105668 7.039328 -11.071835 2.7619221 8.268364 -5.5815353 -9.544978 2.4343219 -3.3102682 -1.103327 6.342362 4.4825764 4.0522823 -5.5095634 1.9427168 -1.7832124 -7.6863747 -3.1985106 -0.8986797 -7.699424 15.441955 1.784984 -2.0093167 -0.65315306 -0.7225832 -5.274708 11.325968 -3.3046186 8.352908 -5.990231 3.314854 -4.343716 -3.0544963 2.9144642 7.8251634 -1.118342 -1.2451217 -3.1110146 11.6185875 -0.13389654 -6.5239153 2.3265734 -2.665396 -1.1860641 15.479009 -2.3756428 -3.6741576 -5.1089487 0.26566505 -2.7005734 -1.8222177 -5.07902 -0.9858608 -0.2123257 7.029853 -5.4381313 2.4522333 0.41690266 -2.064419 4.3632183 0.531749 -3.876069 9.4216585 3.8523614 1.7530298 8.171541 5.772892 8.597757 5.8091702 5.687055 -1.7248417 6.069903 -3.029074 -0.83663523 6.394913 -15.5224495 -9.217969 -4.291808 -7.612143 -1.1851127 2.5877175 -3.4155207 5.64958 -4.6319566 0.7996309 9.798002 2.3137486 -1.3924747 -1.155173 3.8304026 0.16507408 5.1279407 1.5443478 -0.5907325 2.434135 -5.870798 -7.0254226 4.138597 1.7529912 0.13695171 4.7811456 1.1922444 -7.781977 -1.6120825 5.843165 7.951742 11.253566 -0.36497653 -6.844052 1.2032026 1.7908287 -8.291397 -1.2737088 -6.7233925 -3.9743094 1.954937 -2.6738567 5.112516 -6.1662097 -4.526628 -2.880894 -0.6369584 0.8949747 3.1071858 2.164853 1.2582594 2.7692137 5.6038733 15.991324 -7.197265 1.0833187 2.6988578 -4.5221767 0.46029526 -2.950545 -4.6234617 -4.8303437 5.334337 2.5869985 -4.310175 0.10109327 -7.0716753 0.00075529143 -0.95368695 5.636788 2.5271392 7.709202 -4.9624677 2.0601387 -6.7490225 1.4430301 5.9957805 3.0321877 1.3524566	Fluconazole is a member of the class of triazoles that is propan-2-ol substituted at position 1 and 3 by 1H-1,2,4-triazol-1-yl groups and at position 2 by a 2,4-difluorophenyl group. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and cryptococcosis. It has a role as a P450 inhibitor, an environmental contaminant and a xenobiotic. It is a difluorobenzene, a conazole antifungal drug, a triazole antifungal drug and a tertiary alcohol. It derives from a 1,3-difluorobenzene. It derives from a hydride of a 1H-1,2,4-triazole.
441426	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442667 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.5693817 4.1598706 -0.91398644 4.832706 -6.645314 -19.856472 8.586226 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0.8487171 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.43328 2.3817832 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633098 4.9739304 -0.2863654 16.601707 4.9956794 -2.291647 7.808334 -0.5915653 11.877016 1.086219 -3.6905894 7.6389885 -2.7648544 -0.8725941 3.1252842 -5.8152423 0.50751036 4.383422 -4.437411 -0.54989594 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.454161 -12.579928 9.074044 -0.73656255 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844388 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.043358184 8.8116045 3.7954543 -0.40315825 2.1368506 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.6749847 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.32535 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997386 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.3643928 -2.460676 1.2909333 8.137972 8.710623 -1.921868 -0.29101917 -9.155352 1.3946896 -8.078786 -0.42089662 0.3279086 -3.907982 2.8614953 -6.4648128 2.2520626 -1.2114959 4.9758472 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600442 6.1438656 2.0800614 -1.5055801 -6.408725 -2.9119558 -4.565031 6.165231 -0.7567419 1.0560912 3.137231 -5.600255 -1.9175832 -2.312533 0.45931488 7.3982625 -2.7152824 -8.305139 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587898 8.599746 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511875 -1.9634633 -0.5530569 7.0604153 2.4884422 1.3616647 -5.3159018 -1.600214 -2.83245 2.7711592 2.6155043 -5.8709855 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.312571 4.0227675 -6.888741 -3.7220259 1.6996773 -0.09850146 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545533 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781816 0.26579568 7.218932 -6.6903243 -5.2253346 -4.1757736 9.667438 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose is a disaccharide consisting of alpha-L-rhamnose and beta-D-glucose linked via a 1->2 glycosidic bond. It has a role as a metabolite.
16318	-1.0287068 7.0146136 -7.150464 -3.0460916 2.325161 -3.5494983 -13.406294 -4.224308 2.895287 -12.658451 10.577149 -5.1558824 -4.891901 7.759026 0.16546533 5.505399 9.117381 1.5514977 -19.596363 6.9691067 -8.169505 -7.298051 5.946277 -4.606877 1.1313337 -0.48474175 -5.00283 11.011879 5.5692205 -1.1085359 -3.5252848 -6.29937 16.520222 12.060367 2.0192387 11.448405 3.5911257 -1.125568 4.641599 -4.266461 -6.3842936 -10.510173 -0.27184594 -14.855904 -0.8847332 -2.315675 8.73897 -14.094768 1.2103434 2.0671284 3.7943053 2.4660273 12.469238 8.503626 4.8798094 11.519943 -11.452085 -3.405349 -11.085417 -2.6738884 1.2706383 4.345383 1.6975539 7.4010134 -1.5083985 1.772296 4.6947093 11.379517 -5.8213224 9.175627 5.50746 8.014427 -0.31749657 -7.3285007 -1.8607862 -1.6229832 5.0003834 7.7586365 18.653067 14.005875 1.9898636 -6.292944 -1.7585359 -1.1630012 -2.1874928 -3.5586686 -3.4546566 3.3494422 12.908462 -1.327988 1.7443967 -4.093587 1.2413677 4.1947036 -3.983118 8.728561 -7.2606544 8.321145 -8.237801 3.1848829 11.676907 -4.440182 -12.429401 -2.5763521 2.0662117 0.87164164 0.07764423 2.8541007 0.19872348 1.5216191 -1.9077944 -7.577224 -1.5462607 -6.646831 2.0355954 -4.3764486 2.1532536 4.031951 -0.70879555 2.8535154 4.6822367 -12.364666 -7.5611653 -3.3438206 5.164326 -0.84965384 6.2163258 -2.3140094 -3.1946464 0.028965108 3.2898371 -5.5165067 -14.538403 10.702664 13.72891 6.07665 1.8142674 -2.450874 5.7911577 6.2212095 3.2148 -4.6909957 -1.6146675 -1.2324959 4.675753 -13.060995 -7.66638 8.545156 -8.711233 -7.211163 6.2193446 -2.1291895 -11.545195 0.3049098 3.058013 -0.08065134 13.527726 -4.163315 -11.997837 -3.8480222 0.80245435 -0.25314432 -9.104353 -2.9297423 3.3990119 -10.2016735 19.09189 6.583094 -6.1199026 -2.243658 -6.923117 1.2490515 11.622091 -10.094843 4.85425 -7.6611295 2.209636 -12.116182 -3.2720068 1.2939872 3.9975572 4.4097147 -4.5582614 -7.71568 6.155802 1.2346456 -13.012913 7.5499883 0.4266966 -2.1729648 10.302432 4.445769 -0.5253895 -0.7637118 -9.646116 -3.5002053 2.5725307 -13.811414 -3.230376 -3.949148 7.459097 -14.041589 6.564207 -0.3520245 1.8768171 1.5107726 -4.3250456 -2.8402903 5.2140694 -4.4749713 -12.657919 13.934051 7.369444 1.5593257 6.862192 -2.4992921 -2.8619962 -3.2602124 -4.893878 3.1927567 7.94868 -12.0671625 -4.0144706 1.331897 0.6942509 -3.5038369 5.750822 -23.993418 8.934738 -6.79118 9.828195 7.311736 7.0424933 1.9269345 -0.69463503 1.3000584 4.781113 -0.5661934 -4.4090233 12.042712 -2.5254445 -14.510656 -1.6825066 7.979212 -5.2235274 -1.7366288 10.821899 4.391925 -8.034461 -3.4638367 -1.1661725 4.348971 5.239683 -7.0258245 -6.558426 -7.0886855 9.572441 0.15799429 8.7553005 -7.3025293 0.35519493 0.011957115 -1.0392697 5.8003945 -8.021995 -3.8428762 -0.75572747 2.0988681 2.5959275 2.6825848 8.809788 -8.889065 4.4234967 14.458985 11.999841 -8.997389 2.8708394 11.512411 -7.273526 -1.4815677 -16.087568 -8.724668 -6.508765 5.977079 -1.7408819 4.7119164 4.4569516 -2.2167237 -0.34462297 -8.280542 0.002559796 9.113531 -0.32973886 -9.488728 10.907435 3.531164 5.9873347 11.771481 -3.138899 0.70190346	Decachlorobiphenyl is a polychlorobiphenyl that is biphenyl in which all of the hydrogens are replaced by chlorines. It is a polychlorobiphenyl and a member of pentachlorobenzenes.
6400657	-4.323412 5.292797 -6.0279584 -5.122294 0.38557866 -13.34137 -5.2281485 4.977591 -6.929085 4.751818 6.6274624 -12.797958 0.8714528 1.9422574 1.4108157 -0.7207171 2.1149392 0.49499103 -14.275764 8.429614 -9.269183 -7.348965 -3.5760632 -13.443811 0.042472854 0.41022757 1.1896161 9.803832 -7.2236466 -8.739353 -1.4746017 -4.1082773 5.553249 7.651858 1.3564224 6.947391 -0.26458544 5.0617266 -0.82860935 6.310707 -6.0782213 5.0319257 0.6710415 -1.1196494 -6.098749 -3.3723783 7.879849 -2.9342372 -4.705894 6.6853056 10.599161 2.6627123 3.316814 3.4276724 2.1502612 -1.030824 -5.1261787 -2.7195392 -3.51312 -1.8094734 -0.9346949 -4.3810363 2.498187 5.2629085 -5.0698133 5.5183563 3.5212922 0.22481327 -1.2966279 6.253355 3.287272 6.455171 -6.8743286 1.7614739 -5.5788264 -4.4582376 -9.886311 6.509398 7.065586 10.159431 -4.0790515 -8.467973 -0.74473304 4.173356 0.9872135 -6.9522734 1.8513098 2.2636003 13.506338 -1.7299697 -2.8047087 -6.325432 -1.6012219 7.8165483 -2.3546968 3.1848056 1.3191197 -4.472075 -8.904495 0.54718435 2.1710389 -1.9232348 -11.06158 -6.2935123 6.795451 -1.2894671 -3.2389011 -4.3626223 -2.2010095 7.285176 -4.474636 -6.321223 -9.710001 -0.26192632 7.9831905 -6.55268 6.763576 4.1731424 2.9061959 7.9794135 0.13170752 -2.3484654 -8.666781 -3.6102142 9.271447 -7.5359144 12.622668 13.15518 -1.8877332 2.742125 9.580465 2.7488148 -11.797496 7.8296957 9.841516 1.0313196 -3.324832 -3.8399842 9.600223 2.7370415 -3.0223472 -1.3503885 1.4197713 7.522276 18.124441 -10.79702 -3.2222676 8.288788 -8.386476 2.66511 9.377708 -5.237224 -12.320368 2.7849765 0.26551837 1.2263734 10.954773 3.165775 4.712936 -7.3494325 -8.621038 -1.9136779 -8.129766 -3.9635599 5.7483964 -9.256976 20.22943 8.019324 -7.5837183 -6.6027675 -1.96444 1.8194947 11.079974 -0.7749538 2.1471496 -5.79802 12.540548 6.4976277 -10.701618 -4.9630985 9.630258 -2.1556437 -10.258811 -2.2468379 6.983586 2.0635521 -7.4913797 1.0396619 1.5338521 3.151729 13.024491 0.2941121 3.400092 -3.9537013 -9.57151 1.133962 5.297755 1.9428126 0.21828365 -2.454867 -6.1350927 -12.071236 2.6930878 5.876673 1.7569126 -0.62199175 2.9722385 -2.4213197 8.133506 4.73327 1.1478896 4.448806 3.3618836 2.107575 7.1374207 5.542548 -7.833564 1.0406526 1.9936967 -3.8783426 3.6795442 -5.7674 -10.206354 -2.2582865 -16.684921 1.4015816 2.8209713 -0.5413076 -6.1700735 2.1620955 1.8053964 10.979454 -2.5633051 -3.5192986 -2.902733 2.1325881 -1.4556822 0.20834845 -1.7084734 -2.99052 2.9165955 -6.0203 -2.2296152 -1.0725737 -0.5928313 -6.3140106 3.048183 -1.2492054 -7.6761847 4.525884 8.195524 10.27552 2.465368 3.084765 -9.459455 2.2331116 6.5788627 -9.332699 1.5917785 -4.599975 -1.7829971 -7.413151 -6.953816 -1.0121508 -6.6228795 -1.7587308 0.52110225 4.761476 5.593133 2.1093862 0.027206078 -3.7724082 1.7590423 10.385409 14.426587 -5.7884216 -0.49593276 1.9206873 -2.7582605 -1.0895107 -13.1192 -8.930352 -5.2501016 6.042445 8.303068 -5.8629923 5.0275354 0.8098964 7.934529 0.46825385 7.8398046 -3.7186792 10.665453 -6.1406093 0.88487273 -10.058075 2.3773885 0.55506855 5.2908397 6.7660785	Nocardicin A is a dicarboxylic acid, a D-serine derivative, a D-alpha-amino acid and a nocardicin. It is a conjugate acid of a nocardicin A(1-) and a nocardicin A(2-).
6439500	-0.3131749 5.7676044 -2.5072453 -2.6808093 8.481149 -7.8039045 -9.618686 3.8160095 -8.013632 3.7882147 9.786426 -9.143816 1.8182641 17.057 6.9347563 -6.155625 1.14062 2.4087648 -12.924299 4.1677184 -2.7083046 -3.218486 -2.8539462 -4.9178824 -0.6596509 3.1228719 -4.0457616 10.318225 -2.1146753 -11.0238905 -2.280713 -5.4870834 3.2904186 0.38886142 1.8358681 5.997542 3.1116362 7.772102 0.02889923 0.21422079 -4.077084 -0.7817418 2.484518 -3.131199 -6.4317894 1.0184 10.428677 -5.9044676 1.6185155 -4.8017554 7.071134 -2.759276 7.455801 1.162348 -2.2742064 -3.9615533 -6.1255984 -4.9228578 -5.649748 -3.2344215 2.2171743 -1.19951 -1.3638607 2.5405602 -0.47429496 4.7713165 -4.1398497 -1.7738498 -4.3855386 -1.3667243 0.7589158 0.09660582 -1.4992571 0.5350314 0.042455915 -0.36184776 -8.601803 8.419668 8.079296 9.812093 6.192997 -2.3488975 1.1758491 4.062044 -4.19307 0.1422981 3.1095304 -4.922 10.207059 -1.8985126 -4.465374 -7.1718183 5.0252085 -2.7001677 -1.0803272 4.6870747 -0.42488092 2.4998393 -7.6387734 3.2171335 -2.4118419 -5.0947995 -4.026573 0.47925407 -3.0808036 4.280498 2.9811285 -6.785604 6.6216273 5.6989202 -4.206027 -2.1682544 -10.677852 -7.7771783 9.459829 2.4124718 3.1864877 2.717179 1.5289288 10.407962 7.4725604 -3.9544387 -4.6944265 3.628953 10.647118 -19.673855 9.478349 9.827376 1.607221 5.9048643 6.097993 -4.89325 -9.032726 0.80842227 9.134211 7.344686 -1.0343237 -8.278379 3.5961688 6.2852225 -4.1488957 5.6064157 6.5232763 3.5249097 15.239482 -6.679208 -2.65183 5.090742 -8.632046 0.13258535 12.744332 -9.120236 -19.528448 2.6304157 -5.2454505 0.04531186 -0.9401586 1.696043 7.6659513 -8.248848 1.4133084 5.3269672 -6.782665 -5.6313457 9.167011 -1.1228884 10.434966 8.513095 -0.3859531 -1.0564317 3.6999302 4.3266172 7.767827 2.3234317 5.1340857 -1.1116489 10.33117 -1.6328406 -9.765686 -0.7230617 8.622199 0.9111268 -8.452906 -12.6800165 6.4639626 -1.114763 -15.857906 5.23563 -4.489594 0.40421212 16.804958 1.7801143 -2.057855 -2.9964242 -3.6519065 -2.1346538 2.548808 0.78069884 1.2844716 1.3530505 4.9574656 -12.489163 0.85971904 -1.1840053 5.1720247 2.334209 1.5706973 -8.522679 9.382873 0.26250064 -2.3056502 9.413058 3.5241504 1.173756 3.534481 2.5891695 0.015217699 4.5907297 -0.2608722 -4.981952 5.279516 -7.606436 -7.7472553 -7.596384 -8.685709 -2.3993134 2.8292367 -6.5650077 6.1036415 -2.3713348 7.5432415 9.876888 5.8397703 -3.3982415 0.056506462 -2.9691565 -2.6548088 -0.07818235 -4.1999283 -2.4158466 -1.224972 -9.993831 -6.5631995 -0.24822843 -0.3315782 0.78698575 5.515302 1.3260351 -6.1159625 3.8978248 1.8283632 15.116541 8.266752 -1.3768502 -3.2085764 -1.0973423 5.904449 -1.9481688 -4.9687724 -14.457724 2.823515 -6.087872 -9.2789755 -0.16444671 -3.5090246 0.45514297 -1.0259187 1.2802842 3.1674802 5.1541815 0.8835145 -4.1904135 5.6877403 14.307925 8.521635 -1.89228 3.3792384 9.961426 -0.77734244 -5.6157193 -9.163699 -6.34289 -7.384334 8.79571 4.262971 -0.62033373 7.034823 -1.0656513 4.630491 1.312224 4.698844 6.693551 7.779856 -4.3587337 8.243725 -5.5771923 -1.0894576 7.0748396 4.2614326 4.2560916	Yo-Pro-1 is an unsymmetrical C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a quaternary ammonium salt. It contains a Yo-Pro-1(2+).
5460888	-0.54314 0.97979724 1.0392929 -1.6425811 0.83629435 -3.936988 -0.60471886 0.6118611 -1.9022421 1.8754578 2.4996898 -3.8588936 0.10987799 -0.033792138 -2.3931265e-05 -0.40708986 -1.0650836 -0.9450418 -3.2294807 1.6844614 -3.6982584 -2.5692704 -2.751792 -4.5217547 -0.6639183 2.8874087 0.8152386 2.6846073 -1.3329272 -3.1000526 -0.8863442 -2.1655548 -0.06172085 3.9941983 2.54726 1.6928326 -2.5566125 2.6651313 1.2354865 3.2421458 -0.7634136 -2.5267336 0.06332917 1.3500288 -2.9992821 0.38011146 0.9353856 0.72504693 -1.0428591 2.5532148 2.6821208 -0.4025632 1.4836886 1.958139 2.4942632 -1.002586 1.3199792 0.5751186 -0.5200393 -0.8536838 -1.0055721 -3.0453453 1.8781781 4.4292684 -2.3575976 0.9328349 0.27400893 0.298379 -0.66687876 0.32575545 0.46529683 1.4868368 -1.9844489 -0.19837476 -1.3755791 -0.37542394 -2.1770384 -0.52234095 -0.5560871 1.4128625 -2.6708906 -0.24447483 -0.37203747 2.8112001 1.1514707 -2.509564 -0.25942296 1.5882883 0.58946973 1.4181815 -0.46899244 1.7625332 0.45486087 1.4761992 -1.4385247 0.2473141 -0.75886357 -0.77045465 -0.428622 0.34724572 0.38398823 2.0381598 -0.65373075 -0.5503415 -0.7964554 -0.44771454 -0.438982 0.71219385 -0.6599439 2.5506644 -1.1441056 -1.6119347 -2.6001358 0.16216585 -0.32735187 -1.7335316 0.62066257 1.1861134 2.7064393 1.9618931 1.1405622 1.7862145 -1.7152766 -0.9596516 0.3958053 -2.1125853 4.0497627 2.7690377 -1.1630895 -0.06698803 2.9176168 0.62064487 -2.2340822 2.495821 0.6307462 0.019354023 -0.36084464 0.31364495 4.901769 0.25350282 -0.9820408 -0.18983003 1.5166724 3.8074057 4.417703 -2.4177935 -0.4181684 2.6884384 -2.0526836 1.299239 -0.6444105 0.7653588 -3.0219955 0.5811788 0.47895342 -0.3989549 1.331955 2.0714107 2.7788363 -0.73798037 -3.9527817 1.2880353 -0.49148947 -2.8545165 0.4897389 -2.3271563 2.9462574 2.5137532 -2.8799918 1.6457752 -0.43517795 2.0223014 0.033738196 -0.28900233 0.51480836 -1.349166 5.27022 2.3549178 -2.8276315 -4.7581396 2.6926734 -0.5088572 -1.6985065 0.41285086 2.4685082 1.208832 -2.6113236 -1.2684942 2.094575 2.3993883 3.0948923 3.5396729 -0.008342676 -2.470655 -2.4089608 1.1036081 -0.6444622 0.76784897 2.3272371 -0.47767967 -2.6621666 -0.3503023 0.36133912 1.810813 -1.3534119 -0.6833727 1.4702001 0.014393479 1.6411883 1.1078964 -0.9455261 0.23993412 -0.0125177875 -0.70377606 2.1281223 1.0032635 -2.9617083 -0.16894451 2.2889392 -0.4515163 -0.48787278 2.4692264 -1.1727293 1.4015404 -5.3142586 0.10202919 -1.6210161 0.3361822 -2.2356608 2.7095957 0.31432545 2.2553318 -2.7709394 -1.3180196 1.4488597 0.1194111 1.8445605 0.011338767 0.0405806 0.6751303 1.2856544 1.1117569 0.77547514 -0.8931496 0.20850417 -2.1694474 0.37060672 -0.8126598 -3.1748817 1.1345252 2.5764956 0.4954992 -0.3408367 1.745992 -0.44426993 -0.20394267 2.6657412 -4.225248 0.41547698 0.11848139 1.2256062 -1.6931747 -1.5559636 -2.0973282 1.2592229 1.3379924 3.8665283 -0.18097869 4.6300225 -0.54861736 -0.9495187 -0.6146341 2.243234 2.9045138 3.3656216 -0.36423266 -0.17438906 -0.61654 -1.0353881 -2.7483406 -1.7086074 -0.9052415 -1.4137168 0.5594989 3.0047026 0.42148238 -0.0492374 0.7346571 2.1692083 0.65812814 5.079241 0.5408838 1.5984131 -2.174941 -0.4803599 -2.7093666 -0.284531 0.11443134 2.7145987 0.5688353	D-methioninium is the D-enantiomer of methioninium. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a D-methionine. It is an enantiomer of a L-methioninium.
118797955	3.4551067 6.188404 3.6895468 -15.19996 3.1576867 -9.327909 -4.5097713 10.181833 -10.461812 5.240273 9.181988 -17.027273 1.1345838 -5.5657682 -4.037172 -7.487522 -4.8538127 7.327918 -15.431371 -0.7564894 -12.133518 -7.681088 -0.8967903 -23.29645 -4.2831955 13.850358 2.1002078 13.8060665 -10.218156 -9.949206 3.0596957 -9.847863 -2.8422878 10.7459 12.066747 10.63508 -10.393866 23.594038 -5.1351295 13.2210245 -4.119034 -16.901968 -1.388067 -3.776531 -17.692476 -1.2650619 -5.2782116 7.4783344 -1.1462839 14.236668 11.787732 6.2943544 9.71172 9.80919 8.712616 -12.225047 4.873075 -0.8711611 0.8013262 -5.7308345 -3.915842 -19.918802 5.334032 22.585516 9.842211 1.6053566 0.15975852 -1.674032 3.5160751 -2.6108563 -2.175554 -2.4060001 -8.525939 9.677854 -4.870992 0.3455112 -1.7903569 10.02923 1.826168 2.9424932 -13.664488 -2.849887 0.5596127 12.768008 5.331761 -2.3779461 7.903207 5.608859 22.89096 -8.565322 4.4545236 10.581143 7.9965363 -1.9918572 2.7954376 0.8279159 1.0908407 1.6431205 7.080995 13.986884 9.094727 8.998021 -9.028111 -2.0841248 -13.689148 7.5467587 1.0670621 5.7024007 5.143239 15.920768 -9.243907 7.8793893 -14.203722 -2.949245 3.3210409 -3.3362558 -2.7151024 8.200566 10.484496 17.759445 19.3096 8.277466 -14.151875 -0.05993622 6.169063 -23.45314 12.780564 19.794533 2.0232985 9.029422 21.096727 -10.712732 -7.931177 8.824499 11.446735 -5.479677 6.6404653 4.887287 25.042757 -3.434465 -12.801062 1.7691727 1.5653621 9.518518 19.348043 -26.829002 -8.663864 18.273664 -14.195661 2.9366076 5.032654 -0.7669102 -12.738186 6.816543 -8.5362625 4.597249 10.791093 18.027649 25.152246 -1.1302838 -16.68784 2.8362093 -10.761189 -14.347204 12.304719 2.637687 11.830793 15.192177 -8.088324 12.513209 6.094447 16.816994 -3.04406 0.9841987 -5.989349 -2.6707451 24.776794 12.250254 -24.209166 -26.569956 2.6302533 2.1192834 -8.518443 4.5741286 13.6428175 8.21836 -2.8149488 1.7869394 10.278877 17.477486 4.951424 22.243107 -6.8371186 -2.2358608 -0.6339915 2.0086308 0.97270584 12.532605 9.069387 2.4667184 -10.682728 -1.7102603 7.1216216 7.582148 2.9283495 -14.433694 1.3340216 1.0671386 0.6551576 1.5849371 -5.6995025 -2.547266 8.163191 -14.749982 -0.67068374 0.4361206 -13.264521 -2.4250023 14.55646 -6.764593 -5.932772 9.307114 -8.695848 8.528873 -31.624996 3.6321993 -9.216638 1.7681861 -12.6646385 14.787754 -0.7068011 2.4514947 -11.108642 -7.9225903 3.4930112 0.15277258 18.821056 1.8886803 -7.491434 2.601059 -1.9764155 -5.3188376 7.009422 -4.973532 8.10278 6.7958307 3.4741404 -6.1602073 -8.000909 12.440555 10.7714615 -1.0938863 -1.3867837 4.7817354 1.777499 -6.8130507 10.149157 -12.301091 -11.584985 -6.125788 2.9036765 -9.918845 -1.0613009 -6.5179915 10.580064 0.42413205 1.9210215 -10.132359 14.756534 -6.14244 -8.148773 -7.9359064 0.9229027 3.146535 3.8139226 17.90788 -7.1789455 -6.819056 12.398805 -7.1574373 -10.037253 -0.9276392 -4.220124 -2.5840945 17.035204 6.564578 1.2998329 0.06153336 12.219278 9.4151745 15.926581 4.4440765 11.663752 -2.4532797 4.315882 -15.616448 8.71037 -0.3915124 7.7139444 9.671227	N-docosanoyl-14-methylhexadecasphinganine is a ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a docosanoic acid.
44592159	-0.64463747 9.381759 -7.98767 -7.818044 -5.337854 -12.454254 -7.110702 3.318099 2.1005218 -0.30025625 14.030271 -15.087756 4.629207 21.630362 9.177729 -1.6074126 13.589199 3.696895 -21.193167 7.40304 -2.1042492 -11.714114 3.7337961 -10.05199 2.6344218 -5.7239003 -0.67478657 17.709616 -5.908584 -9.071539 -1.582926 -3.0377305 5.83905 10.953166 2.0990357 11.69946 -1.2969408 6.0386615 3.5855029 -2.082803 -1.0101435 3.6318357 1.4683378 -18.462727 2.5762813 -5.497093 13.620274 -6.585971 3.4241192 10.333552 12.275377 -1.8327641 5.469732 12.022081 -3.4918232 4.360044 -9.792665 -9.26098 -4.507649 -2.8382707 -4.050109 -2.3221226 -6.439982 6.5710025 -6.5608234 -1.1156902 3.1318316 9.882842 -4.927731 11.404489 6.1880937 -0.5524185 -3.447319 -1.2049347 -3.2660184 -9.049704 -14.420055 18.437641 19.120953 21.692205 1.0456079 -10.452892 -0.5258728 5.547757 0.7584823 -3.8914523 -3.2872207 -7.55725 16.665417 -6.9849834 -4.3932285 -6.825936 -2.2590537 3.125308 2.8736103 8.602524 4.8485737 2.4704435 -9.731792 0.3253719 -1.6477253 -17.170036 -15.909038 -4.5594773 9.453735 0.3018329 -0.7907425 -11.114174 1.0775828 -1.1549863 -7.190946 -5.635801 -5.9402986 -2.27509 12.913239 -4.3233767 4.7629623 -2.5518446 2.9726057 11.720008 8.185202 -1.0478952 -11.373554 -4.5567408 15.38261 -12.969101 12.886296 5.5530863 -4.585333 5.7136736 8.001919 0.8701956 -19.029217 1.1988366 19.187088 10.80018 -3.8187845 -3.5188172 10.494195 19.367826 -8.962607 -4.3459716 -10.266999 4.289483 15.630504 -12.631515 -9.545973 2.8256977 -12.057471 3.4389973 15.399574 -5.150425 -29.789131 7.565901 -3.6140065 2.386958 11.194115 3.554636 -2.6770055 -14.290127 -5.384517 2.0398858 -5.932988 -4.994374 11.497455 -9.0208025 22.381351 11.116527 -8.908433 -8.68925 -1.026088 4.2463427 11.361882 -2.9986358 0.6152284 -3.0253181 9.110971 3.5418904 -5.3068924 6.8895082 8.773853 -5.0237007 -14.998825 -6.75366 4.108546 -5.397542 -17.064613 12.473224 -0.968368 2.5654907 8.986046 3.2107997 3.1639829 -3.1588483 -12.164377 -4.571921 10.077622 -6.578542 -0.41471052 -2.064673 0.8012998 -15.531559 4.458063 7.7338433 -0.773982 4.445023 1.0845746 -4.6872883 12.329949 5.8102803 -1.2699835 16.291777 1.3780189 0.4141835 7.4794993 -0.6182511 -2.2310824 9.123983 3.2362723 -3.060365 5.2353034 -13.697064 -8.5278225 0.75913894 -13.323278 -4.0397396 13.5265875 -6.85251 5.416532 -11.360433 11.980297 20.188787 4.371224 -7.032445 -4.5781326 0.681455 -3.832306 -0.015997514 1.683935 -5.824048 -0.33044797 -11.149375 -12.2416315 0.7546077 -1.10159 -7.700947 7.655902 1.1738495 -4.764698 -0.22251824 5.6833844 10.100519 6.3563566 -2.662203 -4.834241 -0.9411507 5.3202605 -8.197269 4.7655506 -11.040356 -0.02153571 -13.048069 -11.38051 6.445606 -10.534187 2.6288123 3.6924589 1.8911208 1.7856346 5.2665963 7.342637 -4.4829783 3.2172875 22.16469 15.450937 -6.4467525 7.5522866 10.1383 2.5799134 -4.278748 -22.89521 -13.568386 -12.253877 13.317507 12.093535 -10.281832 6.077506 0.25195876 13.619751 -0.91025114 2.280058 1.8167608 16.094471 -5.6082897 2.6514437 -11.673696 7.9318995 -2.3542714 4.194456 13.670532	Scutianthraquinone C is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a ring assembly, a dihydroxyanthraquinone and a methyl ester.
9862076	-2.4732077 3.9651513 -5.541075 -1.4982715 -0.1703824 -2.7337818 -6.341383 2.5340602 -2.5311098 1.8438153 6.1736336 -6.2540784 1.288072 7.0586247 3.1891634 -3.5099118 2.4667897 -0.26866582 -12.765432 5.233035 -3.325054 -1.2874997 -0.6803601 -5.237338 -1.3659588 -0.6498279 -2.0624902 5.993998 -1.6028264 -7.0899973 0.11392984 0.3314659 1.5561546 7.8672814 3.6791785 3.5055015 0.8057237 2.9670322 2.9347517 -4.0749536 -0.777755 1.2502878 1.6469319 -4.402169 -3.7904568 -1.7587736 7.683443 -5.895299 -0.47926664 2.544124 5.676914 -0.20943546 4.714807 3.793445 -1.4399337 1.8965795 -3.1583772 -4.7006097 -4.9934464 -2.3552313 -1.8955203 0.5101241 0.25112355 4.4212046 -4.4922333 2.8665469 0.5015545 1.2248058 -2.285634 3.417778 0.9679079 2.0442603 -2.7481744 -0.8747059 -4.557106 -0.07167067 -3.3589494 5.149329 8.519436 8.457045 1.524219 -2.5704775 1.0799757 3.745116 -1.2124324 -1.1626793 0.9808413 -0.3489371 7.2313385 -2.5197368 -3.1462886 -6.5273395 -1.5852908 0.25905663 0.672969 2.4598098 1.9378554 -1.1801165 -2.9265282 2.3074021 -0.7860112 -4.1516724 -3.8124804 0.6206595 2.078093 1.579359 1.1225817 -2.7547202 -1.1007164 3.0028555 -5.3747935 -1.4669256 -3.818951 -6.387854 4.5491214 -1.3709259 3.206899 3.9378915 -0.9572584 6.3444786 2.703303 -3.4730675 -3.4759395 -1.5818276 5.2364783 -4.7043056 7.618823 3.09282 0.25045022 2.9549098 6.0269966 -2.2477772 -8.413618 4.012132 5.615075 1.660572 1.0438406 -4.0036182 3.0660884 4.333523 -2.1557825 0.43822235 -0.019494563 0.8578944 7.580764 -4.9177346 -4.8643756 4.743411 -6.3470063 -0.30026197 6.924789 -5.2128396 -7.04294 1.730973 -1.1669369 -1.2994814 2.1904125 0.4375732 -0.9666691 -5.26041 0.26614556 -1.128824 -6.0929527 1.4071983 3.4222634 -5.56725 10.556183 5.9236293 -2.4744434 -0.9201052 -0.16629803 -0.67909616 7.4074154 -1.2015083 3.5979977 -4.24305 4.3856826 -0.5665523 -4.6353908 -0.31411776 4.5320325 1.6405747 -2.2211127 -1.6897863 2.7331154 0.76975656 -6.6199555 4.8523216 -1.1611242 -0.21751833 9.089106 0.25314966 -0.4691977 -1.0066807 -1.4100134 -3.9826996 1.3891938 -1.8454146 1.1334192 -0.27128962 4.234237 -8.25007 2.747429 0.94723105 1.1692462 2.2432146 -1.0233945 -1.5330889 5.2141695 2.4046843 -2.8948452 8.7735195 4.391492 3.2583077 6.468184 3.533803 -1.2158723 5.85284 -1.6117775 0.022823825 2.102866 -10.280404 -5.503382 -2.1920474 -4.8504643 0.56258243 5.1270437 -5.475975 2.5799272 -1.1747713 1.9168793 10.374392 0.8733752 -1.1998527 -1.5507829 1.8300339 -2.2723684 0.9837109 -0.2781222 0.6266391 1.1824268 -6.6742144 -2.9527898 1.0155772 -4.3051176 -1.5095706 6.243337 -0.22581245 -6.079443 0.6922004 0.8041543 3.19077 7.9867535 1.2860701 -3.5756826 0.12993482 3.4588418 -4.183878 1.7358469 -6.350646 -0.71601224 -0.5280064 -4.747459 2.8474016 -4.46752 -1.4955688 0.23025264 1.7149997 1.5038139 4.800542 1.4773463 -2.117775 1.1125693 9.657819 10.714817 -7.1793075 2.886643 6.4066 1.2048603 -2.8574874 -8.17693 -7.140826 -5.358117 7.138169 3.543496 -2.163038 3.8409748 -1.2201537 3.6508803 0.5642077 2.7227476 0.30501896 6.2208414 -4.1147337 1.9698606 -5.1601253 1.3036021 5.411066 1.9771225 2.4124467	Cyazofamid is a member of the class of imidazoles carrying dimethylsulfamyl, cyano, chloro and 4-tolyl substituents at positions 1, 2, 4 and 5 respectively. A fungicide used mainly for controlling Oomycete and Plasmodiophora diseases on potatoes and tomatoes. It is a skin and eye irritant and is moderately toxic to birds, most aquatic organisms, honeybees and earthworms. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of imidazoles, an organochlorine compound, a nitrile, a member of sulfamides, a sulfonamide fungicide and an imidazole fungicide.
56841936	0.22846824 2.5189083 -3.3176274 2.0793436 -6.66534 3.5456958 4.7051997 0.26450732 -0.19949196 0.82083446 2.4374247 -1.0788999 3.4875968 -1.1391816 1.0368092 -3.4024153 -0.4052543 -2.6953995 -3.9341552 3.967309 -3.7268538 0.7548946 -1.5080985 -0.033789754 -5.4090633 -0.13545617 -2.1672442 1.7094355 0.8659513 -5.136395 -3.4604151 -0.820981 1.4684799 4.0053873 3.410346 -1.0271707 0.53141814 0.23930693 5.0645723 0.5457705 -2.0817854 -0.11855742 0.14343917 -1.6886115 -2.283882 0.57317907 4.411174 -3.8531237 -3.9677548 -2.3097966 4.2841325 -0.5088458 0.90985084 1.7371509 3.5835443 3.3375373 -1.7071153 -2.255134 -2.1307864 -0.3601418 1.2603185 0.359739 -0.7459493 3.1343143 -4.1195436 4.0467873 1.6671325 1.5108587 0.47882727 0.24511445 -0.9831147 2.8082197 -2.1347036 -0.5003924 -0.44264993 0.87246966 -2.910369 2.3551106 1.524344 3.255204 -1.8267772 -1.8468392 0.35343015 3.7718887 -0.7406332 -2.8772397 0.19552758 -0.74812025 4.293826 -0.9776508 -0.7462449 -3.2973862 0.42197204 -0.022546135 -2.388471 1.7812078 5.225403 -4.4256554 -1.1661459 -0.100131966 3.8027263 -1.3902012 -1.9696107 -0.28911656 0.68786055 -1.8648698 2.2357957 0.09094834 -1.9701365 2.6296387 -0.8227297 2.227363 0.41008943 0.7643575 -1.9161907 3.8256536 -1.0891888 -2.300339 1.6134127 0.028795272 -2.5101523 -1.2235163 -3.6932867 -0.35060814 -2.3279195 -2.6805437 2.1585288 2.4455175 0.10770638 0.7734102 2.947605 -2.7980375 -3.8975348 0.99802667 2.2321806 -0.60071707 4.1133304 -1.8418728 2.7238276 0.39961338 1.122711 3.17159 -0.23174183 1.8843681 4.9065566 -0.6029972 -4.255171 4.2848344 1.11038 -1.006047 2.461967 -1.3877455 -1.5823594 0.3234492 -1.8357663 2.5718224 2.605077 1.9725981 -1.7786179 -1.5182352 0.29003763 -0.0011218041 -3.3141394 3.830757 0.056857914 -6.540399 6.353969 3.4762578 -4.256481 2.0857031 -0.21137607 -0.87615824 1.2281498 1.3473573 2.4798908 -0.16733003 2.627833 -0.111998096 1.2991338 -0.53219134 -0.27431214 0.7957836 -1.2678505 -1.3071363 -0.91741854 3.37794 -4.6728244 3.2067614 1.7823644 0.046226427 3.5486116 4.530562 2.0887637 -0.35897163 2.544126 1.0500324 4.3112507 0.16364187 2.265075 0.8788528 -0.17319134 -2.0591974 3.6995635 3.7430372 1.4049445 0.0725815 -0.12623411 -1.8863746 -0.65419364 4.3090262 -0.64568067 2.5220134 2.3248012 -0.06580477 4.89036 0.42306107 -3.2111049 4.4432373 2.5109448 5.46348 4.101774 -6.6107273 1.4415703 1.2248796 -4.892693 -1.4017227 -1.1996716 -2.8078413 1.1627913 0.89536595 3.9585876 5.7944183 2.392336 1.6283066 1.5164855 0.60619557 -1.8722472 3.2109451 0.21255925 0.7503365 1.159585 -6.375345 -3.8198407 1.797998 -3.5831873 -2.7633703 2.8108146 -0.7150829 -5.9386177 -3.1686547 0.31942946 -0.46574432 6.320525 3.9800124 0.7461425 3.3068504 -0.70710194 -2.1376271 0.3085314 -0.8537729 -0.89538825 1.9174742 -2.3537369 0.75313103 1.3031989 -3.560613 -0.64484286 -1.8252193 3.7004976 -0.37964463 -1.7877331 1.871515 1.1270177 1.3631064 4.3141637 -4.424723 2.0521827 2.1680923 0.48827556 -2.8941693 0.12798359 -3.481392 -4.935251 3.2329006 5.671805 -4.196951 -3.603747 1.9928061 -0.5142624 1.7508149 3.1456265 -3.7784047 3.2547379 -2.8477147 3.848853 -0.07271314 -0.14782083 1.3421891 0.6394624 -1.8782145	Kaolin is a mixture consisting principally of the mineral kaolinite and containing varying amounts of other minerals such as muscovite, quartz, feldspar, and anatase. Also known as china clay, kaolin is a soft white clay that is an essential ingredient in the manufacture of china and porcelain and is widely used in the making of paper, rubber, paint, drying agents, and many other products. It has a role as an excipient and an antidiarrhoeal drug. It contains a kaolinite.
134160311	-4.4156284 57.216515 35.324894 5.109283 14.068281 -141.39485 11.239718 1.5071906 91.371666 23.260546 -6.3745403 -34.284664 -64.58549 53.362038 38.99382 -23.785707 32.838856 -50.80756 -175.3988 81.69268 -38.520775 -99.65927 -79.485344 -37.785957 -76.190575 19.576176 9.352466 42.213566 9.338023 -42.127277 11.967731 -6.281187 22.816399 59.20899 123.90344 -4.0177665 -30.764427 75.56608 12.918465 -5.9127283 -84.17721 28.870358 -13.34936 11.573355 -18.19516 -0.56637865 -5.210683 38.215572 -3.0952978 143.11073 48.280178 -22.152157 65.30728 5.071671 108.31159 4.265664 -26.32565 57.302925 -27.355583 -8.979012 23.117132 -52.5014 -4.9694953 44.187794 -33.429024 -7.8521876 24.426916 26.03408 -1.2533618 -58.347748 4.8562646 31.859589 -57.656956 43.299484 9.070991 -37.80644 -114.65779 87.78549 -19.86897 19.556944 -59.17177 -47.55553 -28.173513 14.023352 33.49181 -9.469229 65.848045 23.092894 51.636314 -33.991512 -8.5090475 -4.817421 1.7551048 13.839427 -9.866148 -42.83934 62.687298 17.03455 4.833013 -23.527985 62.443966 -2.2184186 -92.69692 -1.5909162 63.0687 37.286392 7.685823 3.287487 14.637941 32.020245 -42.436417 45.420338 31.249294 -17.652832 105.42733 -59.707058 -38.3967 23.735142 79.409065 49.099205 73.48729 22.850584 -88.18706 -26.26389 40.69416 -151.5744 108.91288 51.606823 -84.04916 55.446198 -2.3036776 18.19824 -73.17081 108.10054 154.38058 39.195774 46.13891 -14.69415 89.659424 94.508255 -57.27823 2.7489514 25.56321 25.711 159.49379 -47.842327 -54.555454 114.19212 -86.9173 19.4652 72.76874 28.6938 -60.97984 19.97715 -11.071122 58.838047 119.754326 73.59682 134.18674 -27.992401 -124.320206 8.168087 -57.104683 -3.961517 46.186523 -16.157253 202.99 52.12222 -63.209736 1.9222223 58.56616 73.155334 55.873283 -28.313583 -21.496206 10.895204 89.841736 75.165436 -17.013395 -6.948965 -77.02197 21.965738 -71.350914 -3.5443144 16.089514 -22.806395 26.087229 -63.645973 17.905458 -14.803876 43.827938 36.91856 12.736295 49.53424 9.408208 54.396683 4.1682854 4.166119 14.107703 16.26217 0.6865754 -11.281553 38.528267 93.3854 44.24319 -12.841369 -28.379631 -1.4028375 -13.666416 58.237675 15.484937 -24.697613 -62.005417 -35.381493 -42.794067 61.93608 -12.201117 1.2758391 36.32073 -50.08361 -20.231798 -13.939713 1.6046662 61.908695 -28.087631 -69.351425 -75.07281 11.752247 40.52463 27.673765 3.661154 18.410067 30.060684 8.230838 -17.821573 9.366521 92.485374 -2.6274297 -99.26606 -45.814518 -24.981138 -21.41642 -3.7848861 -12.112227 64.75683 17.46164 10.7723675 -59.541286 -12.486339 -12.695599 17.751917 25.112486 -40.82159 34.994892 50.039146 69.62688 -4.128077 -110.94792 -55.61154 22.50013 -55.617664 -40.987343 21.382008 -7.940993 18.706007 -39.380924 51.65788 30.46507 57.462814 -8.626205 4.1564956 11.789725 8.515423 -3.9474573 110.83701 106.24879 -4.3917303 -50.978035 52.35683 45.244766 16.282122 -31.520208 6.2263207 -0.5923177 67.182236 -61.18111 -42.112034 -36.55898 85.605644 22.33513 23.874414 -35.49911 123.63971 -5.016147 42.869358 -89.92668 -19.715847 -28.505203 49.494522 30.616661	Beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->3)-{beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)}-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is an oligosaccharide (docosasaccharide) consisting of a linear sequence of six D-arabinofuranose residues all linked alpha(1->5), to the residue distal from the reducing end are added via alpha(1->3) and alpha(1->5) linkages two branched sequences of beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl.
20849157	5.1920686 8.281578 1.6384648 -6.682375 -1.9587836 -6.0601735 -6.205777 3.014752 -9.422629 6.7179837 11.132534 -6.7541194 4.1535373 1.6283062 0.93838644 -4.945355 4.2807913 4.7848053 -11.485584 2.774073 -3.20758 -3.7400856 -0.73777694 -9.6192045 -5.2424464 5.3972692 4.2291718 10.821984 -5.2493396 -6.8004947 -1.0207555 -5.6439843 -3.5555854 5.1091404 12.562246 7.054435 -0.108858235 7.993772 -0.7788322 6.228633 1.2190744 -8.323424 -0.64308745 -0.5349797 -8.098562 3.8417056 -0.846563 1.3966458 -2.9528763 2.840167 8.07438 5.404474 6.329108 6.147027 1.8666459 -4.808806 -0.68406427 0.18741545 0.960732 -4.2143936 0.7456313 -8.832184 -0.5455873 10.332039 3.2525349 1.1676941 2.3680024 -1.0665214 4.6158767 -8.73266 5.146052 -1.253164 -5.660383 1.0091238 -2.7211516 2.8192327 -3.8708022 6.9541297 3.2525432 3.0857143 -4.5089464 -0.18614817 2.1452858 9.644731 1.7487752 -1.8042129 -2.0112798 0.32133445 9.334011 -6.042747 2.449521 3.570624 6.5609527 -2.321426 -1.9334165 0.8916503 -0.91114503 0.39759153 0.73208344 3.6176252 4.707172 1.0109879 -5.622066 -2.42951 -6.981552 5.901735 -1.7160976 1.4734877 4.0048943 6.474231 -5.28286 0.6474781 -10.642758 -4.382461 -0.6160654 0.9182146 -6.314374 6.594478 6.3088603 9.156518 13.3221035 0.06463683 2.2973914 1.0629925 7.1067877 -16.133266 8.365364 11.883697 -4.21848 7.8009915 9.853179 -6.2908373 -4.342354 2.2782288 7.393803 -4.952224 2.8894155 -0.1400348 12.107473 2.7333996 -2.5651662 0.6284795 2.9321792 5.5696383 8.463462 -14.180492 -3.4476624 8.294455 -6.145371 -0.8359295 -1.3916334 -1.8344448 -9.672152 2.5864105 -1.2109041 -0.13850044 0.41811672 8.318553 12.705985 -1.9571859 -10.534137 6.618662 -0.48313037 -5.612881 8.744382 -0.12228881 2.7709696 9.271355 -3.3338673 5.556459 -0.45597267 8.665161 -1.2592623 3.1301365 -1.596442 2.3913224 11.368499 3.5752294 -6.131485 -7.0464587 2.3198407 2.3291175 -6.2575703 0.08622995 6.5904713 2.7573802 -4.5721292 -1.2757956 4.0751767 7.3551226 2.9308445 11.4602375 0.36401102 -2.371608 2.1527333 5.47163 6.034465 3.818149 5.6566277 1.6717286 -0.28251028 1.74855 1.8655359 0.4441229 2.825361 -4.8851266 1.2105695 -4.4250116 3.9314387 -1.6694608 -2.9406796 2.2413993 6.5209928 -8.245922 3.9191988 -3.97474 -0.26962787 -6.9124246 5.5689473 -3.6724558 -3.071452 8.243766 -5.2330403 3.9820492 -15.223197 3.9963148 -6.9128814 -0.82329434 -4.657197 5.4671164 3.5623386 1.9168752 -0.72641027 -4.741139 3.799295 -1.5518808 8.259302 -3.7385058 -6.4447756 -6.2018995 -2.4739928 -1.6207205 1.7726519 -3.7987685 1.5209683 4.8715 -2.5046449 0.5345674 -4.487429 9.778771 8.280152 1.7797418 -0.611271 2.7140703 2.977558 -5.412588 9.550558 -2.1683414 -8.16183 -5.420875 5.351804 -5.1435633 -3.2092848 -4.049562 2.635617 3.700005 6.9384046 -3.680107 8.38544 -2.4197936 -4.3078403 -2.205706 1.0901651 2.749195 -0.52333975 10.99378 0.23786114 2.0793974 6.2583427 -4.5273643 -7.443474 5.4337626 -4.0002165 1.741246 7.8396864 6.4348755 1.1826701 -3.4235766 6.796879 6.6295314 6.570756 2.844902 4.9303246 -1.6515673 2.2950993 -2.5217428 1.6190159 1.721149 2.6505368 2.0812964	5(S)-HETE(1-) is an icosanoid anion that is the conjugate base of 5(S)-HETE, obtained by deprotonation of the hydroxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, an icosanoid anion, a hydroxy fatty acid anion and a HETE anion. It is a conjugate base of a 5(S)-HETE.
53481465	4.3675303 2.6680548 -2.5187042 -9.983071 -3.556683 -2.8998063 -0.98657227 6.1598835 -1.245776 2.110861 5.8610015 -13.993537 1.316196 12.27954 1.7138727 -4.4886556 5.9040976 -1.3547666 -11.744386 2.107947 -7.299077 -8.092862 -3.502753 -8.817213 -4.5876164 3.2824495 1.1097741 17.128916 -5.9569206 -6.5326443 1.8926929 -3.218353 -0.211014 8.940853 10.059068 8.030908 -3.2138836 7.13194 -3.7213252 1.6301281 0.8248875 -5.22292 1.7655542 -11.052728 -6.5071073 -1.4227716 2.9478111 1.2339317 3.5128727 10.2593155 4.611702 -2.4037762 4.286363 7.2238245 2.4341497 -0.13949525 0.09366534 -1.3130215 -0.18754722 -2.5584624 -0.14525676 -11.503843 2.3572354 12.738934 -0.22102085 0.37271145 2.8482087 4.7745523 0.6908853 -0.8579726 -0.16180694 -0.585413 -7.6955657 -0.6708478 -1.77022 -3.1134937 -3.3976912 12.45249 7.9534583 7.8911476 -5.2284575 -0.64407134 0.20657471 7.5657897 2.722441 -4.5939274 4.4791503 -2.1042085 16.756124 -5.026284 -0.93534184 0.21128955 1.4878916 -2.987947 0.58983886 7.672502 -0.68714225 5.070931 -2.3164606 4.549616 2.5036893 -6.226015 -7.868177 -2.8694274 -2.3083658 4.689804 -2.6142125 -1.0262765 1.204372 4.574049 -6.832036 1.8072112 -6.877597 -2.6441226 3.423301 -4.3092833 0.3373031 0.56102455 4.934168 13.021049 8.6931715 5.7285013 -5.9393573 -0.5227087 4.6127796 -13.94746 11.216838 7.189447 -3.8121934 5.306523 10.516654 -2.9502804 -11.473831 2.6711473 9.301725 1.0500522 -0.35787877 4.192266 15.648587 4.736536 -9.050934 -1.1490091 -3.808723 6.9771757 6.994994 -15.594498 -5.432705 6.498634 -8.404432 0.9770688 -0.42985094 -3.2305276 -17.147846 6.8312926 -0.23610318 -2.283496 6.0360503 9.072175 8.55066 -4.6654305 -6.9987135 2.6369402 -4.145341 -10.53062 1.5552167 0.0145619735 8.227125 9.857535 -4.2300406 0.25903422 0.18401176 10.171162 -0.5219332 0.54849195 -5.3481016 -5.298262 8.370879 8.481078 -10.335377 -9.495063 3.5501258 0.55932176 -7.1411057 0.15991466 6.8686457 2.3180652 -5.744368 5.622101 4.561798 9.382185 6.233872 11.752692 -2.9931338 -4.5577364 -0.7841574 -2.166913 1.4725876 -0.9351045 3.2298894 1.0716406 -2.0263793 -0.8901134 5.807523 8.101907 -1.3309643 -3.3228395 1.8332472 -2.9516675 5.2445564 3.023644 -2.8546474 1.9769416 -1.4195011 -6.7510104 -0.6210402 -1.3250585 -0.37910512 2.3466609 6.521135 -1.5151063 -0.5586654 -2.1835136 -7.793651 3.0594637 -13.687525 -1.965558 0.24593355 -0.22590059 -1.0401876 2.9630725 4.389338 5.215231 -0.8076474 -6.6266127 4.9494324 -0.4055565 6.106675 -0.11504805 -1.3522266 -4.0965476 -2.4635673 -1.1000674 -1.1685162 -2.0452428 1.5376582 2.0151649 1.0663421 -0.22038212 -5.2750525 0.9237845 2.9585714 2.804713 3.5204196 1.3502584 -1.4828936 -2.0238788 6.453368 -4.9372606 -1.4150805 -3.1897845 -0.926979 -4.0166655 -2.9495895 2.1686876 0.09653361 3.6732433 3.0675025 -1.8795927 4.2813516 -0.29103655 0.7066534 -4.827647 1.4748932 6.707868 8.152322 0.07675656 1.9792279 5.5845766 2.4833758 -5.0057964 -13.142801 -1.899539 -6.08484 4.258873 8.403498 -3.14429 -4.5743546 0.5949042 9.572945 3.2230918 7.071737 3.8646395 10.270954 -5.2552733 -2.674405 -14.503439 3.0414927 0.50620365 1.550879 5.1029577	13-hydroxy-alpha-tocopherol is a member of the class of chromanols that is (+)-alpha-tocopherol bearing an additional hydroxy substituent at position 13'. It has a role as a human metabolite. It is a chromanol, a member of phenols and a primary alcohol. It derives from a (+)-alpha-tocopherol.
441928	8.549247 6.5817995 0.8369941 -4.4624753 -7.211385 -9.821114 -5.7883067 -2.4583495 8.945602 12.623252 11.215341 -10.728719 -7.3498874 18.461216 6.830623 1.7486931 20.78999 -6.3508973 -17.747143 10.625907 -6.307084 -21.788881 -16.063192 0.13501233 -14.745937 4.936338 -0.62545216 21.566345 -0.06801529 -10.8888035 5.351906 1.9345629 -1.7542198 10.482514 20.964197 -1.1816908 -3.5447066 10.519758 -7.542814 -0.086988196 -14.039123 7.3200088 22.181803 -3.4480126 -3.5271564 -1.4183341 1.2705759 1.5388163 -5.8990917 11.96592 10.636546 -11.362 8.270363 0.60520864 6.3231554 14.482264 -1.7712767 17.158606 -2.2642722 -1.2566383 12.872706 -13.913702 -4.5317307 22.036818 -8.25803 -6.584761 4.0685515 4.8785453 2.6441402 -8.190064 -8.566735 1.4206245 -13.326823 -1.6640098 7.9905586 -7.7105155 -4.275642 19.732185 5.1405144 7.2200975 -7.926451 -5.5861907 -2.286353 11.679835 5.375989 -7.8929567 6.0490284 -6.508582 17.425583 -5.002757 6.859488 -2.6605659 -6.7443743 4.1971016 -1.8834383 6.696517 1.3057135 5.373809 -9.873043 -5.878962 4.865513 -14.737801 -11.221875 1.8283837 10.351839 10.339442 -10.287358 -13.469972 -4.298719 14.135412 -13.133538 10.235531 5.838123 -2.0332723 16.855076 -10.420906 -1.6487678 -1.0996535 11.587168 14.197906 7.0383205 7.825978 -9.270663 -4.696446 15.261593 -21.820145 15.554653 6.805277 -8.799594 12.453727 -1.104384 3.3608627 -18.28807 6.7985816 19.283436 9.004893 6.889752 2.1290846 20.096764 14.608647 -11.094201 1.5104029 4.334196 7.183727 8.200181 -13.923975 -13.290517 11.755812 -8.419081 0.6728655 -5.8812065 -0.87892187 -10.649163 4.5582275 8.543141 1.6878407 12.625371 10.80683 17.454172 -7.0318475 -11.600213 2.468501 -10.224416 -4.273931 -15.879379 0.6842457 22.016993 5.318008 -11.69 -5.6645675 7.4068246 12.022416 2.232974 -0.4373036 -4.951707 -2.8709621 2.382803 12.394434 -5.285913 2.5835657 -11.365801 6.0398736 -14.771815 -0.017904624 8.972843 -0.004805918 -6.125091 -0.6623828 2.7321262 0.4890273 13.824628 8.683602 6.950499 -6.9299784 6.385834 3.8094585 11.608734 -1.8053861 4.0771155 4.1911364 3.7782042 4.952043 9.556854 17.0641 6.4675226 5.573508 9.145379 -1.1166458 4.1692295 11.049248 2.3213243 -2.98203 -13.631944 -11.261803 3.616026 4.209249 0.6734678 -4.7894073 3.674194 3.0097516 7.642351 -6.996777 -8.582515 2.6176746 -0.5983113 -16.749187 -7.104898 6.584067 4.60999 10.702513 -1.6058576 1.3159719 6.3903646 -5.140844 2.377429 4.9899993 8.062974 0.40591976 -8.824709 -17.312704 -7.916441 0.15341464 -8.203198 3.4305055 -5.1769032 -2.7946682 -1.4943538 7.429222 -6.7490954 -8.864063 2.607867 3.10803 -6.1947794 2.4927647 3.3875444 14.575827 6.587717 -11.651771 2.1589358 0.8507402 -15.257039 0.58427024 -7.0069833 -0.32057866 -4.1614046 -9.613887 6.624406 -0.30200773 10.109512 -5.460259 1.3542763 -0.11031471 -5.373992 16.003376 14.168328 3.8445005 -4.2471924 0.7593305 -2.851017 -5.607628 -13.527885 -5.7359605 0.26217073 0.2766437 1.7599123 -11.553381 -18.090126 -1.3597565 16.365858 7.104294 9.790737 -5.034217 24.775724 6.1238985 -6.059723 -23.31126 0.5323701 -7.387231 7.1271276 10.4884205	Hederagenin 3-O-arabinoside is a triterpenoid saponin that is hederagenin attached to an alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a triterpenoid saponin, a monosaccharide derivative, a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and an alpha-L-arabinopyranoside. It derives from a hederagenin. It derives from a hydride of an oleanane.
73299	8.148691 4.7874627 0.6451179 -4.137663 -6.584238 -4.601173 -5.44588 -2.084516 4.9579597 11.010305 11.643405 -9.994952 -4.2445555 15.613699 5.35469 1.0311551 18.630215 -4.0578847 -10.742131 7.14857 -4.3562646 -17.357306 -11.889353 1.4620723 -11.242157 4.5137267 -0.76609933 18.512794 -1.1346862 -10.310696 3.3394635 2.413327 -2.8049483 7.7895265 15.002081 -0.28078324 -2.27042 8.051017 -7.0178943 0.67907834 -9.406274 5.88831 21.863054 -4.3900204 -3.3889549 -0.9624814 0.80242044 -0.0340093 -4.624674 5.363387 8.281679 -9.329462 5.5156994 0.51567316 2.2844725 13.94934 -0.3054028 13.501755 -0.9024076 -1.2856703 11.725052 -11.280822 -4.1707983 19.418833 -6.8260593 -5.563053 2.535866 3.9604774 2.1477358 -5.0670404 -8.11607 0.31836492 -10.993498 -3.0170286 7.0185666 -5.842137 1.3984134 14.954783 4.403126 6.366365 -4.7825565 -3.1328402 -1.3674693 10.864637 4.4178123 -6.736873 4.1407194 -6.5414143 14.383077 -3.0873384 7.014278 -1.9057037 -6.259138 4.0208373 -0.07118715 7.885515 -0.69438815 5.4199104 -10.186067 -3.9932392 2.126385 -13.767607 -7.4218297 2.3691938 6.1252313 8.758235 -9.762873 -12.633009 -4.424967 12.543715 -10.9503975 8.713395 4.5496335 -1.7763189 11.042199 -7.2773237 0.030040292 -3.024091 7.734593 12.340951 4.441074 6.7708693 -5.9821696 -2.9059665 13.118087 -14.879095 11.101316 3.981928 -4.4184556 10.651775 -0.28716704 2.6583664 -14.39257 2.826442 13.108445 7.283935 4.523526 3.2432487 16.246077 9.92647 -9.605195 1.3171738 3.446672 6.2261715 2.9817967 -12.145057 -10.974306 6.8378525 -4.8396406 0.2909885 -8.088735 -2.7237597 -9.04094 4.2405667 8.578265 -0.5690209 7.0458474 7.854298 12.082857 -5.2624435 -5.6151023 2.540878 -8.160146 -4.229868 -16.852617 1.339289 13.7974415 2.707132 -8.25666 -4.8611984 4.499858 8.659613 0.18732046 0.49241143 -4.07781 -3.4488726 -0.4976818 9.613893 -3.8990078 2.4331193 -7.854009 5.377846 -11.065651 0.118015915 8.75469 0.8891569 -8.569238 2.7077022 2.3428674 1.2668884 12.235062 7.1619043 6.1579285 -9.334691 6.2769394 1.4396335 11.109009 -2.5126417 3.2023957 3.6431186 3.4709277 4.65119 7.710614 12.823314 4.648569 5.23252 9.5852785 -1.469106 4.549825 8.649763 1.5869019 -1.2717109 -10.841359 -10.124522 5.324152 1.3805624 -0.18113978 -3.8984828 3.3450449 4.7349043 7.594325 -6.168748 -7.9559054 -0.3538629 0.28826544 -13.861508 -4.466601 5.312646 3.1481235 10.343892 -2.3228028 1.0538535 5.1973243 -6.3200846 2.9396894 4.4128337 5.0849333 -0.05365362 -5.2240763 -15.601369 -6.7102227 1.1477543 -7.84426 3.1018062 -8.316964 -3.7176821 -2.0353875 9.003842 -5.748585 -7.6973743 1.7981954 2.4969404 -4.259857 1.009993 1.7575464 12.136 6.3503036 -6.3310966 3.6725132 -0.7561796 -12.7564745 1.8108107 -7.81136 0.06113422 -4.3636174 -8.113422 4.9366336 -1.5431294 7.1178665 -6.1047363 0.91588885 0.1294054 -5.427072 15.722338 9.351204 0.05551079 -4.5723825 3.1743467 -4.1710567 -7.750744 -14.288637 -3.6774478 -0.1179378 -0.3197568 -0.7418704 -8.13062 -15.765889 0.961179 13.176621 6.1906505 9.084675 -3.1297321 19.13109 6.6389985 -7.2655487 -18.502947 1.1267635 -5.2061996 5.4362497 9.609831	Hederagenin is a sapogenin that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3 and 23 (the 3beta stereoisomer). It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a dihydroxy monocarboxylic acid and a sapogenin. It derives from an oleanolic acid. It is a conjugate acid of a hederagenin(1-). It derives from a hydride of an oleanane.
85257	-0.7761569 -0.5758606 -0.6414615 0.10142016 0.03868115 -2.4578466 -0.71696204 0.99474365 0.25728747 0.79829603 2.2886682 -1.5199949 -1.3350558 1.0317795 1.2515619 -2.1165009 -0.81629735 -0.53629524 -2.7657948 1.2131083 -2.6855674 -0.8447171 -0.39869693 -0.68074954 0.01471927 -0.8981154 -0.024413213 0.6749279 -2.3294392 -0.44948477 -1.1708848 -0.7641883 -0.49774742 2.2162883 0.25502697 1.1192497 -0.8619021 1.376462 -0.73139334 -0.7856616 -0.0373439 -0.11504952 0.69012845 1.2056785 -1.4371742 0.33330014 2.0385444 -1.1212806 -1.2742623 1.7085838 0.7987218 0.595347 1.9794002 1.3474033 -0.7101921 1.411024 -1.4705775 0.13581261 -1.1851523 -1.1252879 1.1291157 0.11300955 0.032402024 -0.57193696 -2.1188607 0.36344373 1.0063523 0.7091269 0.58557004 0.16940576 0.8289138 -0.9671586 -0.40983924 -0.51663697 -1.2338622 -1.6080791 -1.8141032 1.5246727 2.2428088 2.4487004 0.72687316 -0.95835924 -1.2547319 0.9455364 -0.18863153 -0.5596469 -1.5909164 1.35794 1.4501412 0.60318637 -0.32977194 -0.02031992 -2.0092723 0.8086027 -0.5312448 0.8004782 2.9068623 -1.015306 -0.41878706 1.2018912 -1.9069276 0.3211161 -1.5686729 1.23732 -0.044155613 -0.04067041 -0.7815015 -1.4217038 0.5044706 0.41877544 -3.9329598 0.2324938 0.6518348 -1.0621895 0.8756348 0.71830934 0.87157226 0.5305076 -1.0548284 2.9361217 1.9401151 -0.31890723 -1.4042066 -2.0568826 0.84194905 -0.40787864 2.4111803 -0.72086847 0.49901965 0.93441546 1.1736565 -0.99927676 -0.090944536 1.366436 -0.13982026 -0.33903658 2.4418676 -0.9881042 0.6358544 1.1176428 -1.6049016 -0.19021611 -0.19029498 -0.47403014 2.7041645 0.23427406 -1.4254037 1.7786864 0.2498489 -0.7758383 1.1957283 -1.5086262 1.0345607 -1.4323517 0.30368456 -0.038838856 0.5284536 -0.9098104 0.40057084 0.46246195 -0.30479285 0.098902225 -1.7352574 1.1779778 0.5398443 -1.4904048 0.9807797 0.28761023 -1.8323275 -0.38471097 1.9862154 1.0493051 1.202195 -0.003348142 -0.1975212 0.28059795 2.0397387 2.3863637 0.13147844 -0.96408546 0.070522234 2.6374495 -0.7684622 0.2122328 0.1803248 1.0949385 -0.19431686 1.059431 0.9109975 0.51258755 1.7595164 2.0133047 1.1097069 1.0629795 -0.78435993 -1.7650967 1.5138282 0.36985415 -0.58453435 -0.33068025 -1.2368883 -2.8215785 2.1805446 2.4302804 0.3399548 1.3567141 -0.15299092 0.6264262 1.1306926 2.0466259 -1.8928491 0.18761702 -0.8573365 0.60475147 0.96021146 -0.12147778 0.3674015 -0.6243812 -1.8066438 -0.20758447 -1.2312555 -0.5661193 -1.9116323 0.37213883 -0.1856168 -1.8272308 0.7125003 0.7478473 0.822237 0.5278103 -0.047464877 2.622343 -0.29191458 0.8950577 0.21379381 0.15746443 0.92867005 0.117820926 -1.2194142 -0.4587128 0.7506481 -0.7972444 -0.5546919 -0.10326118 -0.68136823 0.64142746 2.619408 -0.428519 -1.0238132 -0.49798587 -0.24517427 1.0286819 1.3264025 0.11210236 -1.9806744 -0.3824999 0.18283713 -0.9397643 0.7761358 -0.67492074 0.9418629 -0.756134 0.90637577 0.79588723 -0.1424907 -1.1900204 -0.01692703 1.4037145 0.2829985 1.6600963 0.81827766 -1.287951 0.60456705 2.995932 2.5157723 -0.65016663 0.9528783 -0.40289038 1.158752 -0.99997604 -1.8518579 -0.9482336 -1.350297 1.6974856 3.1949604 -1.8988398 1.7794424 -0.20065668 2.1983845 0.8114086 3.4370384 -1.200748 1.8138275 -1.0798064 -0.4896964 -1.2214607 -1.0612873 0.80313003 2.0278726 0.5579309	Methanesulfonate is a 1,1-diunsubstituted alkanesulfonate that is the conjugate base of methanesulfonic acid. It is a conjugate base of a methanesulfonic acid.
53356697	5.1132684 14.540584 -8.970471 -10.995808 -8.302775 -1.8837037 -14.593305 5.896944 -4.275227 9.238911 12.305221 -18.06501 5.788676 31.324234 7.466475 -10.59703 18.433073 -1.9096344 -19.507023 5.793594 -5.196956 -8.897983 -1.8538135 -12.558449 -10.13266 3.7918208 -1.8159885 16.147211 -8.419852 -6.3212156 -5.5252166 4.2946157 5.424944 13.752097 6.26574 7.674256 0.83239377 13.135371 -0.14194894 0.34513035 -0.5196077 -4.2088876 0.123407036 -15.880156 -3.610546 -4.885498 7.2389235 -10.156029 -0.3380393 6.974118 8.720388 -4.021101 9.273013 15.216619 5.5822773 12.505562 -3.37607 -2.6195843 -4.31925 0.77269906 6.7358603 -8.681843 -8.634853 14.43979 -3.9491568 -4.6342554 1.0325096 9.164339 1.6461741 -0.42045158 8.389698 2.9029055 -16.262468 -3.614162 -2.790386 -1.2662485 -7.9686003 14.38706 18.951237 13.635164 3.326277 -8.868941 3.8181806 7.9675136 2.1858644 -0.41348183 -2.995081 1.7832336 10.880336 -11.300804 -11.926684 -1.5002458 5.375414 -3.5870738 -0.905091 6.079856 3.8232658 2.3480182 -5.992073 6.4914594 5.0673547 -23.311674 -15.5431595 -7.1830993 -2.0554302 5.089381 5.356548 -7.168062 4.6614194 3.1671782 -6.1635847 3.7676046 -13.981921 -9.128921 4.1684875 -6.4103165 1.8355367 -5.2592807 4.481028 16.202911 12.93163 -5.0522327 -8.761057 -5.0414314 9.27982 -14.196448 13.593725 1.2442352 -7.411486 7.68825 6.321183 -11.847496 -15.277469 -6.005936 21.59111 7.6255527 2.0349522 1.1346095 19.60829 11.578319 -12.74001 -4.424389 -7.0756845 9.880047 8.311568 -17.836473 -7.785975 3.6540446 -17.343788 6.06951 2.922437 -6.3436537 -32.75453 5.031235 -4.741838 -0.61971277 7.041593 14.419558 9.457915 -14.799658 -3.196239 7.1359444 -3.9628725 -9.366652 6.7082534 -0.8406377 9.259253 8.705794 4.368803 1.2004591 -2.9201362 0.9421301 6.487831 -4.972568 3.9880946 -5.279782 13.148841 3.5697203 0.09559355 7.405987 8.632015 -3.8401878 -10.317868 -8.35425 15.885159 -6.537114 -23.484123 10.039855 6.168234 4.042691 23.251778 8.18013 -2.2343245 -7.3612494 -2.956297 0.5863824 6.624032 -9.030624 5.596191 -3.79623 -3.0011282 -6.7158747 6.583825 6.1504602 -10.252123 -2.8158305 -2.1213174 -8.076194 13.059166 4.895328 -1.8796946 21.642372 8.995258 -1.0410644 16.14463 -1.3750498 1.5100187 3.0913718 3.975083 1.7480304 3.6906824 -11.986284 -12.913099 3.4378345 -18.802624 -1.1058125 12.735177 -11.317513 5.826456 -9.196963 3.5143325 11.103287 6.8252735 -21.405008 4.861987 3.3214402 9.663319 0.4849236 5.192232 -4.2090597 6.4487376 -4.8030906 -6.8416 -2.2570612 -3.9413877 -6.0828547 4.408475 3.400338 -2.227549 0.49558935 7.067833 8.810968 2.4908423 4.1460667 -2.9081845 2.4194 16.020943 -6.2626667 0.9057783 -17.064018 -0.44166905 -10.052615 -11.833079 6.4806085 -12.916238 9.52463 4.0509086 -2.351937 -1.8878273 1.7606392 -5.720823 5.8953924 12.619384 15.189505 7.5262327 -7.125547 5.17452 14.061468 0.34656197 -10.221333 -19.444551 -5.273808 -8.401646 4.6775193 5.551986 -5.053259 -0.46506864 -3.7122328 12.447342 -5.936289 4.902864 0.507229 16.23005 -3.458994 1.1864349 -9.583867 6.406431 7.795167 3.6035798 7.3302894	Heme d cis-diol is a metallochlorin that is ferroheme b which is cis-dihydroxylated at positions 5 and 6. It has a role as a cofactor. It is a dicarboxylic acid, a ferroheme, a metallochlorin, a tertiary alcohol and a diol. It derives from a ferroheme b. It is a conjugate acid of a heme d cis-diol(2-).
6474968	5.501378 9.403834 0.13730377 -6.828334 -6.9066887 -6.1827593 -8.006467 0.8837118 -0.21520987 10.406039 11.819625 -6.2438407 1.752341 11.791375 3.578018 -3.9778323 14.172264 1.7535913 -18.263268 5.5089054 -0.7088267 -15.917578 -6.8624167 -2.3397698 -6.8870316 1.4661986 1.5389736 14.668959 -3.6539094 -11.200782 1.2360492 -5.17969 -4.635486 6.6885905 14.483596 4.958366 -1.7918968 11.635503 -4.891409 1.9895902 -4.613969 0.7845384 9.67124 -7.8287854 -2.8910654 0.09734292 -0.3252401 -0.6099268 -3.0961404 4.9675303 11.431588 -3.969678 6.864401 2.3205771 2.6147156 5.4776697 -5.7979956 4.114689 -2.0191622 -1.9162467 6.5648727 -8.199032 -5.6482363 17.226213 -1.7188985 -0.9074098 4.0751925 6.4841666 1.7140566 -5.5793233 -1.3103573 -0.33613265 -11.031102 -0.0011072978 2.1165516 -1.3968496 -4.5892277 13.133655 6.7659674 10.9276 -3.6967416 0.6770545 2.1018422 12.42361 0.54165477 -5.01661 3.8718882 -4.372975 16.275784 -7.502652 3.391747 3.7006793 0.9097119 -0.30948472 -5.120985 5.736773 2.08207 5.929021 -4.7937984 -0.20921576 5.5368543 -9.434379 -11.198221 0.17798331 3.4033444 5.5230703 -0.9530229 -8.419257 -2.1825423 7.705213 -6.682634 4.099239 -3.6661167 -6.1732807 8.917967 -2.6091988 -2.0722606 1.9054781 5.839383 10.95531 8.087095 0.8037661 -2.1738968 0.115652874 10.46325 -19.5898 12.24953 7.0136433 -2.0762982 11.352671 7.8206267 -0.6618025 -12.038384 4.7543015 16.57742 4.006043 4.99673 2.0271416 15.955789 12.658422 -5.616815 0.05607155 -3.5077853 0.56176245 7.616329 -14.77698 -9.264793 7.897795 -7.964975 -2.2591293 -1.5754385 -1.7202342 -14.91298 3.9765947 2.4649913 -0.43959415 6.1034923 8.032747 10.487411 -5.613713 -9.097202 5.8027782 -4.370641 -4.3604407 0.737767 0.43433282 13.075493 8.275371 -11.849823 -0.9810096 3.7432413 11.90531 1.87339 2.094927 -5.5098424 -1.0991142 7.7270517 7.8116946 -3.9701445 -0.36344498 -2.7062764 3.3057337 -12.292555 -2.5226095 3.790684 -2.0830965 -12.252121 7.038859 1.5674211 3.0633285 6.9947915 10.127456 0.77306175 -2.9166229 6.524718 0.7989723 10.564371 0.067281805 4.392883 5.826513 1.1110983 -1.9271535 2.3359742 8.410286 3.6744437 0.1801728 6.77113 -3.2633123 7.4915333 6.133774 0.13077113 2.932346 1.4896026 -10.738342 3.0418036 -2.360704 -1.1524096 -1.5073267 5.042449 -1.1475275 -0.7652672 0.3661115 -5.099473 3.7570791 -10.08171 -4.565642 -3.7318723 0.28024805 1.2148763 3.0967364 5.28186 5.08913 3.7233253 -6.7212286 1.3329247 0.55628335 3.9851563 -3.7247562 -7.265576 -11.563766 -5.4996095 -0.35474205 -5.000708 0.8477155 -3.0051713 -2.324972 -2.1645567 4.305226 -4.805701 -1.8888696 4.9304996 2.2920535 -3.6415608 2.156499 2.9052048 0.33160025 7.120829 -2.777699 0.047176182 -1.7145967 -4.753033 -4.6118937 -6.759435 -3.4510508 -2.1721478 -1.8703511 6.1677938 -1.9098424 4.6744475 -4.201488 0.9470747 -4.2607527 -2.9902527 9.640972 3.321953 3.6903682 -0.59686184 6.7976027 2.4914708 -4.724252 -13.541708 -0.7358977 -4.5826335 4.841714 5.0330124 -2.7729752 -6.039066 0.37787598 10.131849 8.613823 4.6957006 -1.3347173 15.426016 3.0115705 -2.5276067 -12.452708 5.2562532 -1.177917 3.4865391 9.738218	12-deoxyphorbol-13-(3E,5E-decadienoate) is a phorbol ester that consists of 12-deoxyphorbol esterified at position 13 by deca-3,5-dienoic acid (the 3E,5E stereoisomer). It is obtained from the leaves and stems of Excoecaria agallocha and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a phorbol ester, a primary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
14565842	-1.3875986 8.161186 -4.23764 -2.9633002 -3.0808184 -9.44068 -7.5095696 3.1725574 0.20320761 6.1290836 3.9565988 -7.190136 1.2542447 13.408291 3.4903567 -1.8137165 7.1747527 0.29834977 -15.09475 6.1407285 -4.867711 -10.299907 -5.748876 -6.612285 -3.512634 1.1848313 0.9870973 12.2801285 -2.1412072 -5.79856 0.6872064 -3.5016644 2.3595877 5.721878 6.1448274 3.7459488 0.3209993 4.473821 -2.74524 0.8338712 -5.0886016 3.3549998 4.9554615 -5.2046037 -2.4708626 -7.26194 5.393583 -2.0790763 -0.55090594 8.663174 9.407192 -2.091954 4.7156353 2.8321133 1.4602844 1.1160799 -3.2647617 -3.477012 -3.249574 0.7740856 -0.9018675 -3.5297275 -4.671389 5.317036 -2.4287465 1.2812896 2.458425 6.217646 0.4799093 0.14738615 0.36503878 3.0484262 -4.4337845 1.6438081 0.6176417 -4.5472507 -8.518952 11.782216 5.9208045 7.5929294 -1.7988218 -4.424682 2.9561245 2.3715997 0.8568872 -3.429384 4.7492137 -2.9745626 12.1290655 -6.9608035 -1.4896327 -2.1399655 0.08552197 0.94444925 -3.521105 1.756823 3.649809 1.903339 -3.9258828 -3.3181071 1.4011678 -8.49829 -11.884696 -2.6930268 6.6880164 2.3602378 0.45641118 -5.866364 -0.75322044 2.470987 -5.156116 -1.3299218 -3.3123348 -5.140033 8.633721 -5.730076 1.8511662 0.32576275 5.4147177 6.2060723 3.1555946 0.5403736 -7.327233 -4.746084 7.9847484 -11.901976 10.784335 6.0126467 -2.6215148 6.462195 7.568176 3.0456207 -9.397403 3.1509535 14.632637 4.8483167 2.4345682 0.022756731 8.197187 10.881959 -3.5792494 0.09970646 -2.9774442 5.0106163 10.755443 -7.711015 -3.3530703 4.888161 -8.572642 1.1593852 7.642539 -3.5284822 -16.207693 2.2443247 -1.3265531 -0.9186419 11.772468 4.270179 4.424632 -8.9437065 -8.240626 3.2031338 -4.5975924 -4.512564 2.378395 -3.3433735 15.679128 5.7848725 -7.5249333 -3.9759676 0.95528114 3.6925077 7.270026 0.95111877 -2.2220066 -4.070956 5.3360605 5.829625 -3.7295957 3.5614054 2.8637571 0.2524255 -11.492162 -3.165865 2.3505914 -3.4178238 -4.572755 3.1536624 1.7113659 0.57063013 6.0558715 3.3684695 2.7039106 0.5489551 -3.474371 0.22873312 5.5114007 -1.0492086 0.5859732 2.0612495 -1.0900598 -10.158379 3.046183 8.38155 2.0815625 2.0482662 1.8203195 -3.2562304 6.1149573 5.0721083 1.982445 4.358041 2.7579818 -3.0483537 1.0784436 2.6467292 -2.1418133 1.2411233 1.0147837 -4.145723 1.2154684 -9.0942135 -5.557201 3.9013138 -7.8920135 -4.2002316 3.16647 -0.69442976 -0.46296427 -4.235326 5.2127 6.552825 4.207354 -3.4059458 -1.1213999 0.5934713 1.5901074 -0.80476314 -1.1919495 -4.2876735 -3.9037638 -6.123468 -6.6068597 0.9359475 2.2139602 -4.598058 2.9026678 -0.106715985 -3.2247376 -3.205166 6.0404363 5.959891 -3.2247496 1.6309606 -1.4281483 1.2171967 5.799632 -6.967327 -1.0542408 -1.9085804 -4.127304 -5.379317 -4.295094 1.3762059 -7.5521674 -1.0016065 1.4857804 0.20762324 2.040054 3.586327 0.948109 -1.4712377 0.2009588 8.464535 9.310444 -1.9441416 2.189764 2.572718 1.3011533 -1.6085695 -11.884404 -5.9805837 -3.7977571 6.413383 5.6574645 -6.5609756 -1.6321557 -0.8919335 8.625166 1.5974749 0.90603024 -0.49495602 11.96307 0.52487993 0.2339824 -10.53018 6.4724593 -3.7699041 0.44050628 7.856107	11beta,13-dihydrolactucopicrin is a sesquiterpene lactone obtained by formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with the 8-hydroxy group of 11beta,13-dihydrolactucin. Found in chicory. It has a role as a plant metabolite. It is a primary alcohol, an azulenofuran, a cyclic terpene ketone, an enone, a member of phenols and a sesquiterpene lactone. It derives from a 4-hydroxyphenylacetic acid and a lactucin.
70678611	-3.314029 9.1548 3.932084 0.6117387 1.0835304 -27.222815 1.997261 -1.0610266 15.523562 5.3936462 0.21999928 -7.1651797 -13.565418 12.141651 8.692633 -3.9395463 6.4734178 -10.131918 -32.134155 15.329001 -9.280689 -18.364386 -12.513448 -6.0715556 -11.776053 2.1842163 1.1407144 8.224144 0.1805581 -5.7406387 1.6442786 -1.3293407 2.9331367 12.189682 21.427584 0.19580331 -6.9946017 12.936145 0.92879426 -1.4808992 -14.0785675 4.320019 -1.488582 2.6268125 -4.257192 -0.50271934 0.21738648 6.600624 -1.4679369 26.939487 8.022762 -2.4416807 13.911346 1.322115 17.203056 2.9086869 -7.52753 12.103356 -5.5583096 -2.8332329 5.5917377 -9.293858 -0.17108686 7.2715535 -8.646604 -0.5976721 4.702578 6.139724 -0.52593786 -9.469297 1.2908139 4.3821025 -9.941604 5.743453 0.4923973 -9.457314 -21.20144 16.219273 0.4544048 5.224835 -8.988069 -8.821436 -5.5938983 3.971567 5.5102367 -2.4365869 8.779464 3.2329283 9.545692 -4.3216662 -1.1338679 -1.4387459 -2.8060484 3.1586251 -1.1892085 -6.395671 12.033183 2.8770504 0.58026016 -3.688647 8.75224 -0.9099776 -17.227728 0.81525123 12.936814 5.8395767 -1.6701744 1.0119088 2.410931 4.2749376 -12.064425 8.233753 6.914487 -3.7058966 17.486465 -11.224669 -4.663263 6.533595 11.780818 11.639015 12.82956 4.4605513 -15.155124 -6.995531 8.0689945 -23.527874 20.188536 7.8092103 -15.725221 9.504807 -0.2113301 3.0178316 -12.936317 19.963608 25.362663 5.90595 9.083916 -5.1781054 16.435007 16.77211 -11.994022 0.011031693 4.6490116 3.1779666 27.862814 -6.3526816 -11.121161 19.147896 -15.051838 2.387876 12.67845 3.0921037 -8.653104 2.378292 -0.8232534 8.196304 22.423618 10.371725 22.911753 -5.152347 -20.639812 2.5153332 -10.650933 1.6265646 6.2711406 -2.8431072 34.92424 7.8917627 -13.56253 -1.5200036 12.016954 14.7954855 9.7781925 -2.6639178 -4.256198 2.4911268 14.762449 15.344879 -3.0540125 -1.545133 -14.124867 5.673519 -12.561061 -0.07678221 1.5823114 -3.9630458 4.561312 -9.501032 4.8057137 -1.4148669 8.23733 7.946563 4.262757 9.737667 1.5836946 7.090077 3.757453 1.1524045 1.6564238 2.0043035 1.0777495 -3.702452 9.038278 17.279331 7.6332846 0.6422423 -4.172419 1.7671934 0.45483798 11.814047 1.3226168 -3.1751552 -10.912727 -4.931959 -6.1458254 9.687896 -1.2471809 -0.17451987 3.8347704 -8.8787565 -4.8086143 -3.3334498 -0.8262701 11.817056 -4.151972 -14.078746 -11.398479 4.6126437 7.778312 5.2292852 1.2586489 5.5096316 4.8659744 3.830348 -3.957352 0.70266587 15.159943 -0.57522184 -18.416868 -7.8534837 -5.163984 -3.0569746 -1.806958 -0.89767104 9.665252 3.912139 4.0263176 -9.817902 -3.3824954 -4.2632318 3.4509737 4.924745 -8.045484 7.5061207 7.4437346 10.345298 -0.053423345 -18.539011 -7.8719587 5.6914067 -9.643346 -6.920857 4.0919967 -0.34318534 1.755802 -6.697502 8.286918 6.308867 10.485321 0.10782775 1.4343423 -0.80081964 -0.12087374 2.6332593 20.199041 16.458422 -1.0861502 -9.081546 9.64577 6.255265 -0.27959883 -4.968645 1.5858605 2.4536169 14.063882 -12.251624 -6.0280094 -6.3635983 16.739603 5.214359 5.8099446 -8.3216095 22.381697 -2.5690887 4.359284 -17.078 -3.061543 -5.627798 10.852376 4.442595	Beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp is a trisaccharide derivative that consists of D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.
136351793	3.0689807 19.664331 -5.170263 0.55395997 4.5486917 -23.339485 -17.295874 10.664346 15.142608 8.085859 11.975454 -17.832386 -9.493324 25.719519 6.830445 -6.8478637 4.4147506 -2.44766 -33.381554 9.435212 -13.4666 -12.391699 -30.389149 -5.007579 -15.321496 4.195801 -6.8448505 9.357255 6.80318 -13.088444 9.484288 -2.7400537 9.863627 12.2584095 25.383268 -2.9338322 2.599668 10.400149 4.9120107 -13.655793 -13.062759 -0.13230598 0.16573119 0.485496 -11.520895 -2.3561428 8.394946 0.027913459 -3.2584887 8.338706 17.987534 -9.722714 11.417458 11.842093 11.766103 -3.2208025 -3.915569 -2.6008234 -11.806258 -4.4262004 4.971126 -8.268815 2.9910538 10.55048 -9.728886 -3.048427 6.2852764 10.679367 -0.4602117 -2.8779683 2.3604908 -2.9434874 -8.906491 -1.5545774 -0.9677587 3.5538273 -12.635467 11.187635 8.91656 5.029573 -7.4486065 -12.275343 6.599213 11.797049 -6.466182 -2.7662008 13.799053 1.6016097 7.5883126 -11.475179 -2.1468997 -5.7836695 2.8888578 -5.6735783 -13.425149 -3.198447 6.63563 -5.3890743 -1.937049 -4.266076 5.9209833 0.67237973 -20.614714 0.16333266 16.112495 2.5052764 9.930896 3.7496464 1.7701228 7.679196 -8.590192 1.0154212 1.6090375 -7.1183896 26.30018 -8.593338 -3.1288273 0.7090005 26.852993 14.61359 16.216055 -1.0306467 -25.951454 -4.379107 16.71788 -18.164644 28.571033 7.953599 -7.072083 12.768379 -2.1509142 7.1459827 -18.512234 14.319718 33.83064 4.736763 13.184387 -2.5224135 19.479443 20.430998 11.033023 -9.397714 13.834989 15.755719 16.206213 1.3905103 -6.4669914 25.470612 -23.85721 -5.1613526 13.594545 2.1041074 -24.358685 -2.0829926 -0.098617606 -0.053807124 21.041563 10.258098 9.667383 -9.432718 -9.69556 -3.3885076 -19.884398 -5.067881 7.406273 -16.13381 33.668503 9.806751 -10.174788 -7.039689 1.7122443 -5.0032506 16.211876 -13.347975 3.3259873 -2.3063738 7.733366 -0.4808334 8.363575 10.534353 -9.43527 0.44465485 -3.7710671 -7.422545 11.429546 -5.2469263 0.6036275 -7.4992776 6.311861 -10.321076 20.302635 -3.5318525 -6.651796 2.6691618 -11.179932 5.756848 -4.0221405 -9.898226 3.5815485 -2.4387288 5.88585 -5.509497 6.3634834 18.957632 9.490592 2.112158 6.5487156 -13.304443 11.299193 7.185983 4.8451943 4.3812537 -1.7170281 8.316182 -0.9134756 13.844515 8.945887 8.757432 -1.0123659 -8.693759 1.586805 -31.916922 -9.127558 2.39023 -7.7653923 -13.427954 -3.9198866 -15.895937 4.7300253 -7.6161027 -4.2542334 4.8137965 3.3933284 8.792969 -0.1299522 1.0640361 10.629409 2.8557537 -2.768897 -3.9118276 4.9368887 -21.421432 -17.956562 0.3206795 7.4397087 -2.8970163 10.429459 -5.7856464 -7.8622637 -9.510508 17.805761 8.196081 8.830363 9.190764 4.3817406 13.109028 3.5837293 -23.000065 -10.706245 -7.70651 -8.522301 -4.3649387 -2.8878312 7.487503 -6.15862 -7.1249804 0.6668922 3.8599381 7.6560936 4.55181 2.5197215 4.895303 8.96724 2.852166 26.534058 2.4112167 13.910867 -1.4517622 -6.2744756 6.258762 0.6497048 -10.975346 -0.75277454 4.1091046 7.8713675 -15.112887 -14.558443 -12.474892 5.4353986 -5.247281 6.489383 -1.3823695 19.260258 -8.726877 4.534589 -14.300701 -0.8282933 -4.0051117 0.4870926 0.78837085	2'-3'-cGAMP(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2'-3'-cGAMP; major species at pH 7.3. It derives from a Gp[2'-5']Ap[3'](3-). It is a conjugate base of a 2'-3'-cGAMP.
70697888	-2.2371476 1.1593134 -1.4008546 -1.5345786 -2.4882917 -5.943447 -4.4581285 -0.56091523 -0.44082105 2.3803089 7.14141 -8.808043 -0.7648976 10.093487 5.579237 -1.742564 4.853957 -0.4039206 -11.580438 4.28128 -2.5143244 -8.032411 0.31622308 -2.578557 -1.4988602 0.13248962 -1.0434455 10.082299 -0.68147904 -4.619525 2.8495364 -4.2269654 1.2508259 5.2844825 3.3075345 4.2972283 -1.2524728 3.7475498 -0.2596521 -2.0060058 -0.57311976 3.1491828 0.36912286 -8.563622 0.70485395 -5.0103846 3.824884 -3.380204 2.756025 5.905019 5.9045854 -2.6668687 5.5984974 4.145682 0.026061408 3.4301934 -2.364495 -1.5385181 -2.6361876 -3.608562 1.7955394 -5.0479617 -2.3137724 5.6348553 -0.8490645 -4.170153 4.8175936 2.7301545 0.15693536 2.763419 -0.4128769 -0.25515568 -4.616133 0.9643017 -0.601856 -2.5680757 -4.5606756 8.137782 5.538094 7.1505775 -1.4114962 -3.0031552 -2.0823233 3.4006023 3.823668 -4.569486 -1.3740734 -4.2433825 9.731055 -1.6499053 -1.481593 -2.2010639 1.4679587 -1.0277305 2.851408 5.2124434 1.6962942 2.2276454 -2.4975216 -2.1775358 0.542111 -7.883019 -4.88323 -3.0802412 1.5177207 3.1680293 -0.682917 -5.80206 0.6267069 3.1355515 -4.3654437 -2.128681 -5.7973475 -0.3671525 4.939625 -1.0857946 1.5336432 0.5910452 2.0836449 4.83395 4.1028457 0.43754035 -1.5818541 0.945304 5.9115744 -8.83564 8.028948 4.5339165 -5.322727 4.22242 4.6272364 0.50096095 -8.215118 2.9076777 7.7324963 3.3259494 -1.4549842 1.4025083 5.506416 6.0967035 -4.6429734 -1.8597006 -4.418804 3.0118966 6.7974586 -8.314081 -2.5305562 0.11287314 -3.837318 0.20222527 1.9753431 -3.116008 -11.557485 3.2718124 -1.5547334 1.3212034 5.179215 1.8738079 3.7236493 -5.5854993 -5.112768 1.1428046 -0.3502513 -4.6800838 5.678291 -2.0910938 7.8175735 6.6516867 -5.78836 -2.4496806 1.8227981 7.023385 3.3749385 -0.13965756 0.33714527 -2.0973163 3.7718065 4.4818287 -4.569926 -1.6570549 2.6927693 0.5372771 -6.495879 -3.45859 4.3782854 -1.0550692 -9.266968 5.721464 2.205894 4.2199187 2.7209096 1.3729583 0.7404537 -1.4319125 -0.40308085 -1.9360762 5.19519 -1.4493979 1.0866303 0.27205074 0.62062097 -2.704155 1.9928876 3.6963391 -0.33800235 0.02728974 0.8446863 -1.543386 3.228462 2.1288495 -2.4339561 3.5776305 0.07419279 -3.3989806 3.4724662 0.15666562 -1.5514001 3.8690624 0.69727325 -0.8346922 4.2663774 -4.4682612 -4.30708 0.24683934 -6.1854897 -1.488912 4.048693 -0.2296368 1.502554 0.20807508 4.9912024 8.63445 0.03532687 -5.023344 1.6328001 0.28673416 0.5557876 -0.71626985 -2.9947298 -5.624241 -0.9676379 -0.3062737 -2.5912447 -0.18939489 0.32333174 -1.4231454 1.5105758 0.64530176 -4.450383 -1.6591871 0.83084065 4.5454044 3.4686542 0.42060062 -2.4607437 -0.3600205 3.1472225 -2.7419426 1.7277724 -3.798759 -1.6069705 -4.871326 -3.423399 2.5405962 -3.1460435 0.79251933 -0.24264829 0.0017675273 1.5088038 0.9152883 3.3546307 -4.8701797 -0.26712346 7.111722 8.278365 -1.9406638 3.0307944 4.7063637 1.713691 -2.630277 -9.4946 -2.0996933 -5.2271376 7.0689106 5.8258476 -1.7300733 0.34010053 2.1993368 5.5350757 0.18788779 3.5796325 1.4648352 8.0676985 -4.2553144 -0.26951277 -6.3843513 0.96334225 -0.7678158 1.6680548 6.5930767	6-[1'-oxo-3'(R)-hydroxy-butyl]-5,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran is a member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-hydroxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromenes, an aromatic ether, a beta-hydroxy ketone and an aromatic ketone.
53478090	4.402703 8.639857 4.6937857 -13.596518 2.1492493 -9.064243 -6.1897526 9.728065 -9.67951 6.6346183 11.212391 -13.522744 3.1423965 -6.3192773 -3.420434 -7.3334327 -0.67507964 11.297249 -16.850243 -1.3372221 -8.299977 -4.7574506 1.6849387 -22.456472 -4.3381085 12.325193 0.74279547 15.8162365 -10.699468 -10.008188 2.2879667 -9.799698 -3.1503456 9.719342 13.609614 10.230793 -9.044606 24.702501 -2.974477 12.649765 -4.0737004 -15.847221 -1.63472 -5.7820554 -17.960117 -0.24920487 -4.8379235 7.3756685 -2.208707 12.433325 13.292886 7.316737 10.679906 9.726301 8.251418 -13.308467 2.6886892 -2.4049857 0.3275575 -5.6173973 -3.6460657 -19.215899 1.3421233 22.775663 10.209228 1.7372171 -0.27127352 -2.5882125 8.192471 -3.9794576 -0.44327244 -2.4776263 -8.748607 10.636022 -4.5051527 0.88212633 -3.1425114 11.941484 3.296981 3.1899197 -12.348469 -2.6769195 0.63836855 12.96414 4.5554676 -0.03312534 6.3025603 6.572849 22.526602 -12.142914 5.4027123 10.971768 10.798029 -2.0466232 0.9751213 -2.3620243 3.8825045 -0.39066753 10.270256 12.377238 9.862603 7.6142955 -9.32976 -1.6525214 -17.05825 9.1936 3.2283933 1.7907786 6.420235 16.411215 -7.7862735 9.256561 -15.326486 -3.6394784 1.7609361 -0.111106664 -4.7871723 7.654066 11.2368145 16.302221 21.205315 6.0635815 -10.232237 -1.6468096 8.029914 -27.878054 13.6179285 20.60532 2.4085062 12.919741 20.580137 -12.543725 -7.4593573 8.579313 13.939115 -4.312151 7.540765 6.0222263 24.494717 1.1159691 -12.98673 2.0306337 0.49821198 8.271467 20.188927 -28.260464 -8.985388 19.823088 -15.518298 2.6770158 5.270242 0.30300087 -13.092356 4.993594 -9.216661 6.7836637 10.832909 19.317663 28.134102 -2.4707842 -19.797089 4.180976 -10.049408 -13.6117325 13.76554 1.844002 11.480184 17.35151 -9.642605 14.297053 8.613975 15.66992 -3.0854013 2.7291026 -4.946028 -1.0157332 25.074896 9.610746 -22.408083 -22.48099 2.3065958 2.4003239 -8.939258 3.1754084 12.785605 8.191878 -3.8771064 1.8268768 9.630426 15.7654705 3.882975 24.13626 -4.1976123 -0.96096665 -0.49383712 2.230725 3.965692 12.992416 9.41266 3.8299575 -12.265827 -1.3254228 6.52943 6.8234024 3.8363998 -13.4690895 1.6958865 0.3363489 0.3490823 2.2906227 -8.880219 -1.1196455 10.005215 -17.30255 0.65313786 -2.0357943 -11.666867 -4.5689254 17.460335 -6.3438687 -6.4110074 12.421353 -10.62164 10.0568 -33.372635 5.1429234 -9.730208 1.4636562 -12.050543 12.632437 2.612873 4.185997 -9.803391 -10.1468115 2.3644717 2.025913 22.051262 0.061554745 -9.571998 0.4934206 -2.1997736 -5.096594 6.2876368 -4.7529984 5.5047894 6.2576227 4.0867825 -3.9641898 -7.323584 15.238173 11.665275 -2.0689425 -3.0788887 1.9619331 4.151637 -6.339967 12.041824 -13.856291 -12.210824 -7.498357 3.507733 -11.114493 -0.6256556 -7.9935136 10.903482 -0.32260445 1.0591314 -11.066749 14.014985 -6.5091596 -9.706418 -7.01676 2.8122282 5.0494995 2.0070398 22.370014 -7.7815166 -8.51256 13.667994 -7.68529 -10.0921755 -0.4925241 -6.045835 -4.2719812 15.875911 8.776887 3.5349262 -4.5756345 12.080221 10.587571 15.31425 4.637801 11.929495 -0.88609594 7.8583097 -13.225372 10.056762 -1.1464301 7.1202817 9.7455	1-oleoyl-2-stearoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where oleoyl and stearoyl are the 1- and 2-acyl groups respectively. It derives from an oleic acid and an octadecanoic acid.
440898	-0.41027045 3.6570873 -2.5030525 -2.0294626 -0.953498 -2.6994863 -2.865476 3.0504658 -0.110015765 1.1840189 3.9601235 -4.4556127 1.5950001 6.627247 2.470394 -1.4501565 3.8604116 0.13929081 -7.420212 2.958766 -2.1769247 -3.710503 -0.6601616 -3.228083 -1.4708865 -0.98255616 1.1959751 5.106163 -2.2874193 -2.832252 0.43139917 -0.5401943 2.2284536 3.3323948 2.8546107 4.9171014 2.4743953 1.90896 0.9276056 0.8902925 -1.5128475 0.34515765 -0.5645051 -3.0986927 -1.1720932 1.1031082 4.328068 -2.2635198 0.6392577 1.8310199 3.381741 -0.7639221 1.8528903 2.8413935 0.344777 0.47190094 -2.874543 -2.3198683 -1.8034112 -1.4396363 -0.62565076 -1.8430576 0.21676335 1.7673795 -2.7235985 1.4979206 0.42219475 2.0921977 0.022380307 0.49065334 2.2157657 0.2244803 -2.7624502 -1.8598609 -2.0942647 -0.6762092 -4.7539334 3.2925692 4.8123446 5.203924 -0.25020844 -2.8883812 0.94338393 1.5129706 -0.39610082 -0.4209878 -1.3204764 -0.65797144 3.2923386 -2.0718558 -2.7839382 -1.0474429 0.81447315 0.5568542 -0.022631079 1.3172954 1.6596988 0.15783787 -3.014652 -0.40046343 0.7357335 -4.2391706 -3.8333523 -1.4724697 0.46533275 -0.74784935 -0.30054864 -0.93158853 0.916705 -0.6280495 -1.9974045 -0.35146785 -2.4621592 -2.5129206 1.7629372 -1.5477103 1.6133387 1.9576147 1.5266519 4.630552 2.7174187 -0.3935732 -2.6731393 -1.7142624 3.3258066 -3.580871 5.770942 1.5713339 -1.1565797 0.82700276 2.7427292 1.4260546 -5.7638974 1.3775936 4.9783382 2.0718634 0.002349086 -2.9246073 5.51344 5.655171 -0.9830029 -1.0789504 -2.105135 2.934608 4.433627 -5.523104 -1.8980505 2.1808996 -4.1501174 -0.045767277 3.2991793 -1.1656009 -8.059433 0.4258579 -0.30134678 -0.42536786 3.715113 1.2241458 1.839209 -3.667287 -2.6837685 1.9104464 -1.71067 -1.3588215 3.2611911 -3.6579132 5.2663317 2.6838431 -1.1658947 -1.5853258 -0.27124006 0.8125988 4.0940304 -1.6535 -0.30627605 0.25237578 2.6255171 1.1435069 -0.13494639 0.17263567 2.7167175 -2.2868135 -3.165641 -1.6804688 2.068844 -2.2509863 -3.6534536 1.4055047 -0.43572232 -0.16886735 4.6525297 1.4465015 1.0474058 -0.22966492 -2.1812444 -0.92350334 -0.090849236 -2.7575564 0.3492951 -1.0158019 0.14220624 -3.0359874 0.6537325 2.353676 -1.395209 2.1689906 1.6718984 -1.4088628 4.949775 2.7845097 0.1990316 3.775775 1.8918563 1.3067307 2.4789035 -0.5112699 0.31171176 1.7361207 0.98290884 -1.3427703 -0.36423442 -1.587653 -4.67236 1.122169 -3.0032263 -0.16216305 2.7189617 -1.4845207 0.62817085 -2.8276987 0.58632606 4.376555 0.08622168 -1.9498844 0.086835295 0.019714266 -1.3313768 -0.8872028 0.19418998 -0.51310796 -0.2636968 -2.9256282 -2.1456811 -0.44281304 1.8818653 -0.8300563 1.6034542 1.6265744 -1.1603216 0.8011781 1.4104185 2.7090364 2.3737302 -0.33936763 -2.094162 -1.5137144 2.7561195 -3.4331748 1.4248906 -2.6497514 -0.3644182 -3.8010216 -2.6595726 0.23520204 -3.766004 1.0084945 1.4827926 1.1032937 0.54167503 1.5614179 1.362202 0.2998445 1.8909255 4.7882123 3.11195 -2.502247 2.158934 2.4229178 0.3187776 -0.7707844 -4.564234 -0.7330898 -2.0146978 2.9992137 2.9862404 -3.2351565 1.6658442 0.1564897 1.5044847 -0.09437728 1.9111447 -0.3594541 2.706386 -1.4139929 -0.173281 -2.5948975 0.65599465 1.0024737 1.3353746 1.353129	5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid is a pyridinemonocarboxylic acid that is pyridine-4-carboxylic acid substituted by a methyl group, hydroxy group and formyl group at positions 2,3 and 5, respectively. It is a pyridinecarbaldehyde, a monohydroxypyridine, a pyridinemonocarboxylic acid and a member of methylpyridines. It is a conjugate acid of a 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate.
5758	-1.610539 2.957895 -2.9655967 -1.9609756 0.8689709 -3.4020443 -4.4539475 0.8514713 -1.0145242 -1.702343 2.6017203 -2.7864492 -0.50826097 1.7220622 1.133487 0.35151282 1.3543303 -0.13641322 -6.52073 3.3812501 -3.0248325 -2.9542446 1.2630614 -3.7203217 0.8036216 -0.72137254 -0.7801598 2.918125 0.21984221 -2.5808258 -1.4380258 -2.323232 4.0473404 3.7376292 -0.30755314 4.921147 1.9995152 0.9399014 0.90082777 0.47331485 -2.9260774 0.067182586 1.2372737 -3.702909 -1.467602 -1.1677994 3.8198836 -3.3787918 -1.2829719 2.1551275 3.2860017 1.0105069 3.6421084 2.2663388 0.7129629 1.8846068 -3.1296377 -2.222676 -3.0386071 -0.6043955 0.6227826 0.2022742 0.69196457 2.4892726 -2.1477616 2.2997942 0.9359132 2.670615 -1.4945983 2.432903 1.6284151 3.343425 -0.717082 -1.5418215 -1.4746891 -1.1181166 -1.1276362 2.505836 4.899588 4.3844585 1.3409903 -2.6738677 -0.044079706 -0.4321301 -0.43032783 -1.4872974 -0.97625124 0.6278157 3.9679828 0.25552034 -0.4580247 -2.7367222 0.3771093 2.643783 0.114604935 2.107837 -1.477926 0.89633423 -4.661331 0.10531003 1.2129344 -1.885196 -4.1713114 -1.913873 1.1430207 0.15647356 -0.6634383 -0.61333764 0.19592282 0.27946174 -0.51813084 -3.2841146 -1.9941905 -2.2871904 1.8216945 -2.1123192 2.508384 2.415675 -1.131172 2.4555464 1.1253273 -2.9466727 -2.7175493 -1.2837687 2.3376575 -1.2356588 2.4935045 1.6217375 -0.18753025 0.088743 2.1741753 -0.07641846 -5.4315023 3.6933846 3.8418734 2.4103312 -0.74272436 -1.9831862 2.8732889 2.2203462 0.34357768 -0.48041004 -0.90503097 0.15552823 4.292298 -5.9004107 -1.9538401 2.327174 -3.6454175 0.20326373 3.4842548 -2.2975714 -4.6385126 0.71754247 1.0877044 -0.23328356 4.6121945 -0.71462816 -1.5056506 -3.3640053 -0.5697627 -1.0658338 -2.6164434 -1.0764571 1.5803341 -3.2577505 7.4665303 2.4460201 -3.1933508 -1.4971352 -1.0371643 0.019531995 4.81997 -1.4926623 1.699039 -1.9951961 2.7656343 -1.4149663 -2.5180109 -0.068739235 3.424834 -0.052029163 -3.2377725 -1.0834211 2.7901955 0.8871995 -4.5258646 1.7343138 -0.99169487 -0.29240176 5.052028 0.39446914 -0.019753173 -1.0353395 -3.5828733 -1.9264019 2.3512352 -2.2214723 -1.0217549 -1.4523642 0.61718565 -4.949991 1.5673826 1.6383408 -0.13682064 0.3827164 0.10226911 -1.314532 3.1999712 0.70320845 -2.577852 4.3007255 2.1331844 0.6393719 3.679107 -0.0895637 -2.5294325 -0.5789404 -0.782394 -0.6395398 2.3433037 -3.5694866 -3.9491014 -0.33145928 -2.4760075 -0.01899331 2.1840842 -3.3528216 1.5426028 -1.8152986 3.1669726 5.067013 1.033322 -0.25956774 -1.0284187 0.27387458 0.02420497 0.39797416 -1.7921484 1.91617 -0.49064294 -3.4520445 -1.209533 2.3284974 -1.5134231 -2.070585 3.2684784 0.87962955 -3.4386618 -0.18099737 1.3949581 2.8413815 1.3900391 -1.813736 -3.0226898 -1.6181563 3.3185043 -1.030777 1.6335577 -3.3140864 -0.6079235 -0.8694744 -1.8972412 2.00898 -3.7707422 -1.4320984 -0.5570306 0.69061047 0.7285983 1.5217161 1.737161 -1.7365772 1.5549213 5.1661267 5.227123 -3.393162 0.69678015 3.1725123 -2.0738506 -0.23346855 -5.145983 -2.4981675 -1.3372891 3.206476 0.65996206 0.16459371 2.6597288 -0.63601017 1.2153902 -1.7811882 1.796764 1.2764605 1.5464643 -3.2072334 2.40857 -0.9531176 1.619263 2.1220317 0.67228574 2.0089188	2,6-dichlorobenzoic acid is a chlorobenzoic acid carrying two chloro groups at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It derives from a benzoic acid. It is a conjugate acid of a 2,6-dichlorobenzoate.
76122	1.0721947 1.1619569 -0.38576788 -1.7127262 -1.5130898 -1.9785022 -1.2609203 -1.2320992 0.011154771 0.73095894 0.9239466 -0.7024535 0.1094216 1.5186958 -0.8559356 0.25054222 2.7067037 -0.27268463 -1.5462213 2.4911916 -0.6152235 -0.38252234 -1.0413952 -1.4466376 -1.6335906 -1.1923997 0.4357429 3.3942626 -0.2553447 -0.68648374 0.40853316 0.75325 -0.3237564 1.8245063 1.6743882 -0.010175355 -0.74691576 1.7656043 0.44018984 0.65735996 -1.1264876 1.4260716 1.6748483 0.05719039 0.080218196 -1.6258433 0.40756252 -0.93843377 -0.39722276 1.3622334 2.1272435 -0.6131774 0.4096474 0.5357564 0.40781084 1.3478706 0.77043134 -0.02081728 -0.9402761 -0.5889361 -0.009759381 -0.8755057 -0.80648303 2.4945986 -1.0058069 0.042774856 0.24602917 0.4088302 1.7054195 0.6545227 -0.31792504 2.150603 -1.2181197 -0.002053827 -0.1624407 -1.9516629 -2.1355555 2.484869 0.9824294 1.9045651 -2.0654035 -1.4681556 -0.8255546 1.775601 1.831135 -2.3589597 -0.23696798 -1.0589572 3.2718017 -1.0589643 0.07509251 -0.025152043 -0.3224157 2.1475275 -1.0388017 0.86976624 -0.15144223 -0.92708623 -0.07293551 -0.5667267 1.0797362 -2.1688662 -2.4956162 -1.1691439 1.0798857 0.96406806 -1.7494535 -2.9003289 -1.9100425 2.8924072 -1.0460199 -0.43250018 0.18502092 1.2114539 1.1837717 -1.4299037 0.22196606 0.30357736 0.9549605 0.21066153 0.5498512 0.03788733 -0.7687352 -0.7600145 1.5669535 -3.165504 3.232772 0.36491528 -0.44882002 1.8554118 2.1149268 0.24453537 -3.234016 2.4475877 2.4376338 0.69616747 1.1833327 1.6651168 2.3220162 2.1255646 -1.4455578 -0.15907326 -1.0235312 0.76623505 1.0943085 -1.7252836 -1.400026 2.1017325 -0.8955233 1.0500019 -0.44677147 0.34458703 -0.99382555 1.3795264 0.66068333 -0.16263747 1.369406 1.2673324 1.8049831 -1.3246961 -3.5757818 -0.4569425 -1.3557755 -0.8337349 -1.5947541 -2.3645337 3.1688516 1.4737251 -1.7222282 0.08602247 -0.2427416 0.38732237 0.9356085 0.67623967 -0.051350817 -0.7960056 0.42947268 1.9174522 -0.5614385 0.14948599 0.9551983 1.078041 -0.66627294 0.3792848 0.8866702 -0.5453456 -1.3069412 0.4184395 0.78694963 1.0651919 1.2128274 1.1218594 1.9675157 -1.8726063 -0.6154617 0.11134589 1.909915 0.11938247 0.8501462 1.1279669 -0.25365275 0.43738818 0.7529747 2.0815847 0.7454917 1.2118794 0.57427335 1.3098669 0.11975723 2.382534 -0.35184667 -0.31043765 -0.66768456 -0.8765352 1.1075238 1.0480412 -0.98600763 -1.021904 -0.047342032 0.8921514 1.7327085 0.046292715 -0.7891147 0.7979226 -0.80529624 -0.6408251 0.029455721 0.6452419 -1.0680889 0.6224201 0.4212128 0.43177837 -0.024246559 -1.0048689 0.5369048 1.9576031 0.123886175 0.39416146 -0.27055982 -0.52002877 -0.39159596 -0.3665204 -0.99861264 0.069605544 -1.8814275 -1.3285956 0.56950855 1.0699402 -1.1703305 -1.0380994 0.68458027 -0.36318073 0.48431265 -0.24652058 0.028748937 1.7307796 1.1352104 -1.598507 0.71656823 0.007057883 -1.4507396 -0.719446 -1.0350957 -0.33773774 -1.0453275 -0.8067987 -0.29891503 -0.031773213 1.2826525 -0.1723117 -0.8621416 -0.7611046 0.82351357 1.6194984 1.8468969 -0.99121875 -0.8160201 -1.5967216 -0.8826961 -1.2640857 -3.5129857 -0.9367612 -1.5571609 0.14688686 0.0966512 -1.7174278 -0.49461395 -0.9161648 1.6895194 -0.39825362 1.290184 -0.7150224 3.2442305 -0.7485112 -0.079390585 -2.8968391 0.3085456 -0.78892624 0.49724907 2.7974982	Methyl cyclopropanecarboxylate is a methyl ester derived from cyclopropanecarboxylic acid. It is a methyl ester and a member of cyclopropanes. It derives from a cyclopropanecarboxylic acid.
65399	-1.0265634 6.94615 -0.23960856 -0.6323925 0.8921509 -10.866166 -4.802273 4.384551 6.6832333 4.019236 3.4314876 -9.294382 -3.7635698 9.868855 4.620328 -2.4603689 4.2571588 -2.5098667 -15.852367 6.782453 -5.9282303 -5.0627837 -9.066505 -3.9797492 -5.5620995 0.05750291 -2.2340481 5.208067 0.038251966 -6.8245416 1.841372 1.6009816 3.6928566 4.556066 9.373688 0.22776377 0.8559169 4.2319255 3.430205 -2.9302242 -4.7414813 1.4808118 -0.9748755 -1.5720856 -3.658052 0.074511714 3.8190753 0.32116774 1.3464696 6.415739 5.5069165 -3.3735552 4.549893 3.0130587 3.9676123 -0.75274515 -2.6430733 -2.1450665 -4.746089 -4.3820815 0.92857 -3.3624496 1.9297019 2.6682658 -4.828356 -0.647252 0.52474743 3.987566 -1.8013244 1.3118107 0.031731524 1.712053 -5.570844 -0.27969983 -1.5491917 -1.22428 -7.5441837 8.683572 4.313953 5.106587 -1.5583975 -4.6803274 0.56325155 5.6782312 0.110911876 0.037627377 6.5163155 -0.20136409 6.547644 -6.83725 -2.037304 -3.9462037 0.871166 -1.249183 -1.1067713 -0.045858413 3.392787 0.55370533 -1.4970152 -0.8523791 1.1167276 -1.9501759 -7.8249054 1.2301663 6.4298368 0.3142636 3.7512493 0.54073024 -0.033298492 4.7977514 -4.420149 2.0308142 -0.4982418 -4.006803 10.872846 -4.9797096 -0.56780344 2.147846 8.898601 7.291674 6.537601 -1.3961935 -10.992286 -0.07732174 6.362235 -7.802995 12.511247 5.3838015 -3.6578846 5.954523 2.852131 1.9116604 -9.2048855 8.230106 14.74108 2.626879 2.9810352 -2.9010947 9.117752 10.046184 -1.5404596 -0.9253734 3.578202 5.236114 12.6035795 -4.1254883 -5.7996182 10.568626 -9.961091 1.575025 9.410405 -1.2266318 -12.298035 1.2556087 -3.475007 1.1783296 9.478987 6.6530104 7.6892824 -5.8193564 -4.3228116 -1.3447552 -9.771063 -1.7372066 3.264079 -7.09706 17.541414 3.916243 -3.0642297 -1.4559987 2.052284 -0.6862218 8.964381 -3.8921247 2.3866193 -1.0131574 3.8248076 1.9332249 1.5771294 2.8592973 -0.75756776 -0.9466148 -1.9921713 -4.142412 6.0179963 -3.8424776 -1.5577834 -0.45615423 -0.36832756 -1.9024332 9.868087 -0.19604632 -0.9892063 0.84686625 -3.288623 2.5656683 -2.2418008 -3.7764575 0.7408111 0.17458984 4.937329 -4.6864367 3.4749026 5.498625 2.134724 2.9737177 0.74749 -5.1380215 4.172624 5.052577 1.4853991 5.247046 -0.27097806 6.0615983 0.60945535 7.0700026 2.3353057 5.4696746 -0.83056116 -3.239408 0.69942546 -13.411245 -2.943597 1.1018507 -5.4802866 -4.9916677 -0.3510624 -5.20265 4.020203 -3.5106912 -0.744649 5.5432887 1.6624229 0.04991517 -1.005152 1.07433 5.0909057 1.3273908 -1.2073712 -1.7837117 -0.10226284 -8.049071 -5.98905 0.7986759 3.1421115 -0.27781212 3.4287167 -2.3592463 -3.044666 -2.390091 4.8102183 4.4693847 3.9426908 0.6759143 0.9277916 4.9156384 0.3525931 -10.802055 -2.5468035 -3.6184733 -3.9124482 -3.146812 -2.2573876 3.761979 -2.456472 -2.653975 1.3870586 2.4411497 2.434546 2.4840262 1.3344264 1.7374542 2.273413 3.5111585 12.445756 1.2929664 3.5898476 -2.0474875 -0.031993747 0.7498423 -0.712929 -3.8668816 -1.0835228 1.5950104 4.8264465 -7.8116746 -2.3996964 -2.7483606 4.3297276 -1.322564 2.8430123 -1.7092203 10.137743 -3.6682847 2.1081672 -7.2491803 -0.31639355 1.3437756 1.0920781 1.8553395	Triciribine is a nucleoside analogue in which the nucleobase portion is a 1,4,5,6,8-pentaazaacenaphthylene ring system substituted with an amino group at position 3, and a methyl group at position 5 and is bound to the beta-D-ribofuranosyl moiety by an N(1)-glycosidic linkage. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor.
11614	0.6847206 2.138087 0.11784385 -0.9717164 0.23805031 -0.65424293 -1.590261 0.8762041 -2.1947463 1.4491957 2.927217 -2.1031702 0.7418939 0.8356021 -0.34154266 -1.1395055 0.79080105 0.9823218 -3.1727996 0.26991636 -1.2389277 -0.9896798 0.0756927 -2.1131427 -1.6572378 0.3505255 -0.026088871 2.938342 -1.281318 -1.9347916 -0.07029857 -1.1503681 -0.8104355 1.706965 2.814195 2.0192099 -0.22221431 2.7706718 -0.30835354 0.9564393 -0.44910637 -1.7240995 -0.061198086 -0.9901561 -2.1229947 0.41095436 0.48164195 -0.052706003 0.039339647 1.2226024 2.219736 0.28522664 1.440995 0.67581725 0.45803496 -0.95954573 -0.11555889 -0.8895821 -0.2970397 -0.71576196 -0.2961542 -1.9464432 0.39583385 3.1962967 0.84960777 1.1818506 0.3484638 -0.9313731 1.3855554 -0.88174886 0.34768587 -0.14521047 -1.2461541 1.1472397 -0.53087306 0.7034447 -1.2298295 2.3170671 0.32184893 0.64670545 -1.4230306 -0.702586 0.44170073 1.6680264 -0.057839792 -0.55460215 0.23513128 0.32226527 3.5181222 -1.355272 0.18496938 1.3664414 0.99905074 -0.040361606 -0.5540413 0.119727686 0.82087815 -0.75845593 1.6558104 0.6517356 1.354869 0.47781128 -0.9830847 -0.5940272 -2.2310305 1.2116055 0.5020863 -0.5551607 0.4733138 2.4713778 -2.3699906 0.28396365 -2.6850808 -0.51936257 -0.07139921 0.44332486 -0.8439241 1.342123 1.3956612 1.7168105 2.7179902 0.54679835 -0.9475724 -0.7602709 1.1036556 -4.4740276 3.100888 2.1534593 0.0828213 1.5869441 2.6068769 -1.5695549 -1.6617792 1.86421 1.4633873 0.41649726 0.8745027 0.24354932 3.2602298 1.1911986 -0.9378003 0.6469286 -0.453873 1.1063231 2.44316 -3.1555612 -1.1220858 2.7226264 -1.6059713 0.04089628 0.45629117 0.356919 -1.9451603 0.23061271 -0.522444 0.5649146 1.1344601 2.0734339 3.5192778 -0.58933914 -2.7329767 1.1027784 -1.4149292 -1.4615662 2.1739814 -0.0041427724 1.5657845 2.040762 -1.8708001 1.2764125 1.8848767 3.3361418 -0.09745615 0.046172217 -0.73770666 -0.019216947 3.4288576 1.0529999 -1.8003414 -2.6085172 -0.1871868 0.50425094 -1.5923529 -0.15083395 1.5334945 0.7013392 -0.9348058 0.2009565 0.6727246 0.76334983 0.9057879 3.1730297 0.4187958 -0.10350563 0.2605685 0.2440232 0.84903705 1.1188085 0.9312587 0.87956643 -1.558051 -0.2345152 0.62715906 1.3240316 0.74318653 -0.13653003 -0.15975186 0.012737326 0.115600005 1.0744965 -1.5962015 -0.52911544 1.3060119 -2.2865088 0.048680715 -0.33460802 -0.48204592 -0.7841658 1.400245 -0.48477256 -0.7613591 1.5470152 -1.3569705 1.0084822 -3.2174418 0.5479476 -1.1224577 -0.4689962 -1.1760341 0.666546 0.31108263 0.6098328 -0.23479155 -1.4382939 0.8410802 0.36510348 2.129358 -0.6678014 -1.7089577 -0.56997997 -0.21133247 -0.18861473 1.3082491 -0.7055851 0.83109325 0.36900324 0.43983716 0.008577414 -1.1144542 1.6109409 0.74789387 0.099309444 0.6639903 0.08904755 0.73050606 -0.8960575 1.3779962 -1.4547937 -1.0852673 -0.7278216 0.8468591 -1.0515157 -0.89295495 -2.0049014 1.7012962 0.28662306 0.6313548 -0.7853419 1.5990206 -0.185029 -0.7091276 -1.340231 0.8249884 0.37731653 0.6157794 2.1074603 -0.11652156 -0.6649706 1.9091021 -0.58926356 -1.8268282 -0.2663895 -1.6418939 0.07875025 2.4617636 0.8853711 0.66626006 -1.2022007 1.4379683 1.546778 1.4242843 0.94999695 2.0038316 -0.45217228 1.3444939 -1.397938 -0.4464941 0.25361636 0.4837477 1.1501085	Butyl formate is a formate ester resulting from the formal condensation of formic acid with the hydroxy group of butan-1-ol. Found in apples, strawberries, sherry and Pamesan cheese, it has a fruity, plum-like odour and taste. It has a role as a polar aprotic solvent, a flavouring agent and a fragrance. It derives from a butan-1-ol.
121864	-1.9855726 7.922404 0.624598 -6.4026985 -2.5961955 -9.795278 -3.7584195 3.8099444 -3.2848375 1.6310552 5.0154104 -9.660122 -2.359241 0.22240598 -1.1973615 -2.2610016 -1.0435388 -2.5236068 -12.212698 4.1270247 -7.5147185 -7.035905 -3.0299017 -6.9304852 -3.0021367 4.7519393 3.6515408 4.464678 -3.319289 -9.038799 1.0353975 -5.19628 -1.1497283 7.0158143 5.370788 4.905604 -3.1626904 5.7406487 -2.4113438 5.8983707 -5.425993 -1.4232844 -2.4720507 -3.141533 -7.1542587 1.1902614 -0.8448033 4.873033 -3.1765575 8.845639 5.175285 2.4132273 2.0506554 3.4899259 4.617637 0.5768826 4.426676 3.5263379 -1.9206326 -3.7328112 0.36542332 -6.423828 6.7656612 5.600258 -3.293896 1.1248387 5.7519255 1.3122991 -1.7528734 1.2666075 2.8900104 6.678586 -6.187315 1.0893142 -4.660171 -0.5243275 -3.9485505 1.7933534 1.6257744 5.5832186 -5.9648123 -5.006738 -1.7037892 4.3471694 4.655389 -5.705562 2.8613715 5.1483903 7.846476 0.6866773 -1.6368678 -3.0423896 -0.60249496 3.00755 1.9652381 4.7973704 0.05797696 0.6307831 -3.9602203 1.8549414 4.951086 0.5573182 -5.9794507 -5.54469 0.5062311 -4.076518 -4.2974286 4.959578 -0.4299165 2.3919468 -3.4206371 -4.677323 -5.472024 -0.40471423 3.8067226 -3.0090961 -1.1595011 4.1000543 2.4324317 6.1408854 2.8450236 2.8391812 -7.1875505 0.022167727 1.1983697 -3.9442904 7.236533 9.876351 -4.0405145 1.7236683 6.392787 2.5836108 -5.5247946 4.971801 7.415596 -2.960429 -3.3578966 -0.34462425 13.560218 -0.16101857 -3.8203034 -2.6755095 0.96172 5.7036304 9.241165 -10.123096 -1.9287238 5.0791335 -4.525957 1.7617383 1.8456471 0.3260003 -8.9163065 2.992631 1.3919631 1.5333133 7.692419 5.99142 8.061058 -3.108249 -7.4485025 -0.2136073 -2.5913262 -5.8416915 3.2680893 -1.7355907 10.411926 1.2103521 -2.1446862 3.2335286 -1.364693 6.634803 3.1537862 -2.3034623 -2.8587852 -0.32208598 11.109992 9.497568 -7.004089 -10.633599 0.14536178 -3.0572305 -7.708792 3.8656802 4.8661494 1.6436945 -0.12780052 0.069602475 5.3069496 5.081875 5.653717 7.014853 1.2131519 -2.810922 -0.50330526 3.1116443 3.115506 3.4949093 1.0111798 -2.2227066 -2.72877 0.9999501 3.2010765 3.5520592 2.6280124 -2.6191747 -0.5310455 1.2338727 3.217481 2.208164 4.6434073 0.1298642 0.037100166 0.060186025 0.7795989 3.2462752 -5.113131 0.4574013 6.179981 -2.052004 -0.394513 1.5084221 -2.1191146 4.8809776 -9.165418 0.12734589 -3.3179324 3.0354168 -6.2862267 5.7714853 -0.15513128 2.6257598 -5.0770955 -1.0281533 3.9793634 -2.1684813 5.2161374 0.12407838 -4.1236124 -2.557386 0.8498268 0.80184 0.7257439 -2.322897 6.7003655 -0.57358634 -2.7323754 -1.6658161 -2.371953 3.7928674 7.2039905 2.9004428 -0.96508056 6.3571935 -0.8659708 -0.78472483 4.8507376 -3.7243562 -0.9275309 1.147349 2.9104927 -5.41678 0.20247006 -0.79922074 1.5907992 2.6656382 4.5147533 1.3920052 6.8167095 -4.962398 0.349927 -0.42164502 -2.7132266 0.8270558 8.436957 5.8903937 -2.048154 -3.5579894 0.53554755 0.1425721 -3.0463147 0.3953953 1.5474668 0.90504634 9.850217 -1.329452 -2.2648337 1.6819783 6.7283993 0.7510455 6.2775946 -2.480759 7.6770687 -7.271692 -2.0340471 -8.502152 -1.6163013 1.0265409 4.7378793 4.558823	Mannopine is a hexitol derivative that is D-mannitol in which the hydroxy group at position 1 is replaced by the alpha-amino group of L-glutamine. It is produced in crown gall tumours induced in a wide range of dicotyledenous plants by Agrobacterium tumefaciens. It has a role as a plant metabolite. It is a hexitol derivative, a dicarboxylic acid monoamide, a secondary amino compound, an amino acid opine, a non-proteinogenic L-alpha-amino acid and a L-glutamine derivative. It derives from a D-mannitol.
5461051	1.4742265 2.8051994 2.1587043 -3.5185027 -3.8217657 -7.346573 -0.66785216 1.873397 -1.4531997 1.8036865 3.2496665 -3.6320226 -0.26613683 -2.042566 -2.6145499 -2.404085 -2.2182055 -0.41461164 -3.9264433 2.0467348 -6.446925 -5.7384815 -2.899756 -4.6964593 -2.0085266 2.2549918 2.6784847 2.5812762 -1.0974028 -4.605193 -2.5889196 -5.899898 -0.5700617 2.7050834 2.5800545 1.990097 -0.84112483 3.6580765 -0.49628374 7.992234 -3.7111716 -1.401354 0.6054914 0.4189521 -2.683656 2.0170882 0.2757194 0.3740928 -3.2903285 1.771769 6.013529 1.3240923 1.6787201 3.1965218 3.5678353 0.46473756 2.6284943 -0.23923075 -1.5460765 0.072170295 0.6163694 -1.9678167 0.7591141 1.328259 -1.4954273 1.7508103 3.5669646 0.19719899 1.4905206 -1.0938451 2.5989172 3.726715 -3.8677168 -1.844137 -4.2953477 -1.6960496 -2.9642327 -1.3978013 -0.9315398 2.6184683 -3.1618314 -4.9910913 -1.9216169 1.0002527 1.7878048 -3.1398394 -0.8999807 5.153678 0.21093899 2.0204263 -0.9485899 0.5757531 -1.8964444 2.0661724 -2.844459 3.0267713 1.1135638 -0.9942235 -2.8358176 -0.5711295 2.9568381 -0.8315058 -2.956025 -3.642834 -2.7002168 -2.1242576 -2.2491045 -0.83602536 -0.4366799 1.8698806 -1.522243 -2.739541 -2.6516016 0.92581975 3.2230153 -0.36078012 1.9886281 0.23057249 2.8810632 1.4056615 3.7634888 -1.7595168 -3.2108898 -2.3373818 -0.121689856 -2.3732154 4.2403803 6.2502 -0.11551169 -0.44753116 4.0367255 0.015267849 -3.9109302 1.6724651 3.228127 0.84997636 0.8012381 -1.2691753 7.408871 -1.2957067 -0.80171114 -0.78635263 -0.12507626 4.758135 5.6067567 -4.6196165 0.8207131 2.138476 1.6494644 0.5098845 -0.3692282 0.80004096 -4.6192102 -1.9910299 1.684812 0.6530279 5.105449 1.3533773 2.2829063 0.415082 -5.5726132 2.187665 0.0459774 -4.478184 0.52577007 -5.8535953 4.412997 1.4263561 -3.3381884 2.219939 -0.8434884 3.153331 1.2665467 0.8831152 0.09407561 -0.85813683 4.800607 4.375552 -0.62505925 -6.319507 4.1226125 -0.2983322 -4.0289435 1.7250813 0.7605088 -1.2607638 -3.2624636 1.7181301 2.4922242 3.5539134 5.117379 6.049263 1.2785846 -0.44310138 -3.8178942 1.2808037 2.688228 1.9538321 -0.48095876 -2.718296 -4.6586056 0.09700599 1.9779648 3.7952056 -0.07392422 -1.2442601 2.6174507 1.5375896 3.2066057 2.796807 0.24247725 -1.665329 -0.4254093 0.77890176 2.746179 -0.05193887 -4.82613 -2.605257 1.8418025 0.84607613 0.05393204 1.6251138 -2.540621 2.528541 -6.173179 -1.156001 -0.07619252 1.4173071 -4.0167346 1.5702609 0.43209708 3.187109 -3.007519 -1.093673 2.9782972 -1.2014776 3.3738618 -2.0726461 -0.71427965 0.022898719 2.6673396 0.35539165 -1.047975 -1.3316449 3.587442 -2.4815183 -0.63722384 2.3483958 -2.4397542 -0.119303435 4.8096223 2.552072 -2.0071352 3.0046337 -1.778596 0.14613333 3.5129359 -2.7373595 1.1470813 -0.3051273 2.6399117 -3.3294268 1.5642443 -1.0935804 -0.7087936 2.420325 0.64807606 -0.08005765 4.1782494 -2.9753249 -0.54715264 1.1031079 3.6061366 5.0926194 4.7571583 0.8960929 2.355182 -2.4390776 -3.3382168 -1.7066393 -2.165179 -0.66456234 -2.118731 -0.96520865 4.4349384 -0.5113075 0.9027 -0.4908969 1.6331458 -0.51953995 8.232537 0.9301278 3.4024494 -4.4064484 -1.605015 -4.503363 -2.3262353 0.048667282 5.4584246 1.5835931	L-erythro-isocitrate(3-) is an isocitrate(3-) that is the conjugate base of L-erythro-isocitric acid. It has a role as a fundamental metabolite. It is a conjugate base of a L-erythro-isocitric acid. It is an enantiomer of a D-erythro-isocitrate(3-).
71581118	2.0595624 15.74201 -0.36714196 -22.535013 -8.374807 -25.429317 -5.465516 13.840272 2.0466268 23.876707 18.767668 -16.87886 7.7552595 12.990584 13.572162 -21.60164 14.947509 -4.194121 -50.171097 -4.6027317 -5.996361 -27.269962 -21.504797 -27.525265 -19.404291 -0.09351607 9.384317 45.956272 -12.812313 -22.278004 -3.1344903 -3.0771382 8.4797535 13.752616 39.60373 12.431572 -4.3271093 22.331146 2.1040764 0.57597053 2.7974734 -5.1135693 -2.222965 -19.160936 -24.902996 10.1163 0.83868045 10.132047 -5.275551 26.967743 28.080116 -12.647399 31.077559 23.737514 29.019907 -9.9479 -11.078463 -0.024973817 -8.8998165 -19.901253 17.690063 -22.716095 4.287578 31.919363 -14.740029 10.0845375 12.169944 -6.66594 21.720161 -7.8851137 13.547453 15.58001 -39.22026 10.1967745 -8.32091 -2.4817214 -32.941345 15.722401 9.961726 -10.006123 -23.752474 -7.27049 -12.768489 11.832248 8.5589905 -1.5516043 14.110293 -1.405333 25.005123 -8.973853 -4.3737006 9.894153 24.031647 6.003355 -5.000668 -4.282458 25.200493 2.11481 12.053234 -6.1210012 18.609161 0.3204346 -30.518354 -11.697537 -7.1468396 13.618958 -3.127859 -5.0404596 17.740604 18.947996 -18.369707 10.409451 -25.409372 -5.100913 7.093047 -15.7239685 -15.858015 11.293229 24.18584 36.29303 33.479477 6.121389 7.617489 8.309583 11.112575 -56.88264 37.9809 31.999598 -13.624077 31.404745 16.157513 -1.5883412 -34.95234 29.76728 41.733055 -2.3830907 5.0221114 5.8050356 60.53757 34.451984 -23.611172 -0.36028284 -1.3266957 22.455658 35.98117 -65.50477 -11.672937 26.593426 -46.97025 7.0612655 -5.0505853 3.7048032 -48.15412 18.076216 10.924132 0.52337164 31.407583 41.732533 57.760113 -19.548264 -51.796597 11.8547535 -17.283125 -24.002401 14.191421 -6.6261687 28.287865 32.299274 -30.34785 7.172702 19.232796 37.28698 4.1247616 6.527118 -18.67937 -9.703888 43.99071 33.513733 -13.845727 -17.707195 -8.873531 4.084154 -27.617851 -2.5686355 22.182665 4.896708 -8.550328 -4.9681883 4.289954 5.1901135 7.4795284 39.739742 13.439628 -4.571314 1.3080657 10.02906 20.250362 2.306345 5.1297092 13.823875 -5.9846244 -1.4056214 18.325209 26.938505 3.1059444 -5.7155795 4.7975616 -8.528167 9.210408 11.259712 -15.020298 6.162628 -5.8304744 -26.004091 4.6555266 -0.045393065 5.0255527 -2.1034956 28.742493 -9.212128 -3.917647 22.966967 -19.68008 19.718512 -35.92849 5.823965 -17.919703 8.761816 1.8095535 11.587816 2.4725037 9.785576 -9.744972 -15.341974 7.900283 4.543138 21.73688 -16.586945 -23.263876 -25.805136 -5.088704 9.419131 0.5679301 -14.609623 4.0644054 11.412108 0.9801862 -5.5329385 -10.454316 20.43607 11.494095 0.570155 -2.2280114 7.4868464 10.449651 0.7235651 13.661788 -29.285202 -13.790669 -4.628506 -9.163085 -32.046047 -7.92048 -2.1864784 6.406895 12.965999 15.678796 13.391937 21.078753 -10.2497 -12.089725 -4.15557 14.904761 6.7646723 15.838679 32.535526 -2.9436407 -6.9271083 17.79467 6.812922 -23.224886 20.322279 -17.057121 -5.766675 26.079683 -12.042794 -7.4743595 -10.033823 35.93431 21.327549 27.64293 4.89289 28.239693 3.8109343 4.3329434 -28.15139 0.89404035 10.492613 14.922763 10.671427	Beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of a beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.
5460120	4.4259753 4.231129 2.089001 -6.3152165 -0.33959398 -3.9787848 -3.7644339 4.424334 -6.390411 4.999639 7.0692334 -5.7042937 3.2614877 -1.1555543 -0.74417746 -5.2822294 1.631717 4.9339633 -8.396969 0.22872433 -3.5137625 -3.4569526 -0.6151575 -9.929161 -3.0082612 5.366766 2.5582747 8.480889 -4.5891123 -5.8539257 -0.7623585 -4.679875 -1.4053357 4.8802247 8.358229 5.2538066 -2.1142528 9.310638 -0.5324433 6.223757 -0.46346736 -7.364163 0.07596229 -1.1287036 -7.1498375 2.7786615 -1.6054122 1.6051197 -1.6175264 2.488631 6.3099613 3.8348176 5.210507 5.4730535 1.9721884 -5.3458843 0.07425304 -1.3912717 1.1570019 -3.0712461 -0.061707854 -7.261476 -0.95792884 9.267557 4.509442 0.847571 0.57216245 -1.4465457 4.3799043 -5.011522 2.7413948 -1.7292191 -4.792799 2.308647 -2.51231 0.7820263 -1.960209 5.0575223 1.8307173 1.8207712 -4.4274783 -1.0208993 0.48954028 7.1705375 1.2322128 -0.2728572 -0.42365587 1.5620611 8.254068 -4.732321 2.368335 5.5483637 5.5518985 -1.3559037 -1.0853127 -0.3705278 0.46975234 0.05231481 2.9289036 4.6098375 4.0356417 2.1787639 -4.5309687 -1.0090102 -7.290368 5.39259 0.6103643 0.24885944 3.9196904 6.0006995 -3.8117366 3.434908 -8.236963 -2.756188 -0.11331842 -0.020045303 -2.49774 4.0103807 5.1954656 8.140713 11.100179 0.71153235 -0.6425889 0.06679143 4.17544 -13.473413 5.954198 8.9486475 -0.36603525 5.9928346 9.08993 -6.250068 -3.5845091 2.8413548 5.727967 -3.0402489 3.4859128 1.0893253 11.268384 1.4672582 -4.1820884 1.1248109 1.3299994 4.4027815 8.039137 -12.752715 -3.966986 8.024435 -6.2903686 -0.24362752 -0.05123631 -0.6747795 -7.0309844 2.114169 -2.016728 0.8947172 2.5776212 7.5398383 11.824746 -0.73387563 -9.838551 4.4281178 -2.5898633 -5.7445683 7.2336364 -0.37561113 2.8280306 9.0592575 -3.8352485 5.7339234 2.025354 7.3332963 -1.216176 2.5073252 -1.9392287 0.86628187 10.325569 3.2577927 -7.277154 -8.127953 2.628417 1.7216966 -4.391325 0.44463634 5.451659 3.1766405 -3.5670261 0.26990637 2.971104 6.8644576 2.2885566 11.105432 -1.2027669 -1.315785 0.2577441 3.0731382 3.4198904 4.631343 4.9373927 1.5752476 -3.4715884 0.53248733 2.3217769 2.0431106 0.7708805 -5.832165 1.3085089 -1.4554294 1.839413 -0.32950997 -3.8642623 1.0178667 5.1296053 -7.7255125 3.0524275 -3.6464796 -3.5891726 -4.233973 6.28039 -2.6178548 -2.5590544 6.774945 -5.1524115 3.8980794 -14.161521 2.6491966 -4.205895 -0.5894144 -4.710379 4.8353806 1.1951791 1.7445246 -2.6535401 -3.6690166 1.6303377 -0.2718922 7.940768 -2.3135707 -3.5867796 -2.4362197 -1.6427349 -2.1059537 1.674817 -2.6659312 1.3061969 3.8598998 0.69522136 -0.009475678 -3.6893542 7.4234147 6.1064034 -0.20478776 -0.82258487 1.7407005 1.6775874 -3.3719413 7.024477 -4.305261 -6.378918 -5.2287903 2.96345 -5.3895144 -1.6921856 -3.367382 2.9487062 1.9052052 3.008586 -4.5700192 6.993042 -2.1342006 -4.764271 -2.869397 2.551611 3.1653337 -0.86413765 9.083289 -1.2295552 -0.48502004 4.966056 -4.280639 -6.1646147 2.179255 -3.7646794 -1.5700403 6.8606925 4.48078 1.8246022 -1.8340522 5.7288876 5.8583446 7.5378737 2.937897 3.737636 -0.11092918 2.4236822 -3.569907 3.2357204 1.302805 3.7362044 3.613441	9-cis,11-trans-octadecadienoate is an octadeca-9,11-dienoate that is the conjugate base of 9-cis,11-trans-octadecadienoic acid, formed by deprotonation of the carboxylic acid functional group. It is a conjugate base of a 9-cis,11-trans-octadecadienoic acid.
5461132	-0.4766654 3.3712397 0.33053643 -2.5842361 -0.8102788 -5.466017 -2.9303992 2.0212529 -2.9507244 1.9305546 2.9205968 -2.667568 0.6257088 1.4193176 0.5979353 -1.8919744 -0.40858975 0.25862396 -4.3064013 2.1518595 -4.619542 -2.3864348 -1.4777501 -4.0240493 -0.5108692 0.42947045 0.7394982 2.7032197 -1.2177712 -3.0044427 -1.780515 -3.0350034 0.5050814 0.41636297 0.20154722 2.1650367 1.6098888 1.3441918 -0.4154753 3.3312733 -2.6207922 -0.16539603 1.8187914 -1.259753 -2.7166169 -0.7974473 2.5300727 -0.7535887 -2.0354629 1.9109823 4.6775236 1.1808195 1.3687229 2.2305994 0.11701813 -0.6348843 0.21040091 -1.9395361 -2.6963265 0.4438725 -0.56541944 -0.57010704 0.5288846 1.1966277 -0.47957075 2.248347 0.20294018 -0.9094655 -0.14580092 0.64549744 0.3083938 3.1415102 -2.2750988 0.22391766 -1.9889978 -0.5444051 -1.5235641 1.3012986 0.6792233 3.02732 -0.19447735 -2.356881 0.69010746 -0.31209671 -0.60346425 -1.6121352 1.6865578 0.5202304 2.705217 0.4259507 0.023031762 -2.7443902 -0.8781636 0.5223148 -0.42405367 1.1592666 -0.4494009 -0.011442192 -4.7519965 -0.29445478 0.19738527 -0.54299533 -2.7458577 -3.123652 0.85548127 -0.24920367 -0.23428828 -1.4859129 0.94958395 0.6334144 -1.0651717 -3.6538193 -2.8789232 -0.5409018 2.8664064 -1.7620441 2.6299877 0.8284132 1.304719 2.3289757 1.3402479 -0.4874211 -3.226703 -0.62939316 3.4869218 -3.4364073 2.0498424 4.855454 1.041235 -0.7584923 4.48526 0.72321063 -4.0691457 1.4108828 3.2171328 1.5120376 -1.4161633 -3.2184777 2.4756606 0.39140695 -1.1011037 0.20430411 0.29471555 3.739757 6.4742093 -4.6698084 0.5641447 0.5776069 -2.0884817 1.384032 4.0513816 -2.5947628 -6.3538966 0.15419492 -0.23345189 0.19990987 2.8031788 0.53687036 1.5092084 -2.747922 -2.4897203 0.63387835 -1.2932899 -3.1045086 2.3750703 -2.2335894 6.078028 1.1151936 -1.9498599 -0.41158718 -0.7343924 1.2974293 2.4992251 -0.28247088 1.353887 -2.616515 4.3619857 1.3150599 -4.0895133 -4.027443 5.216781 -0.07787818 -4.0420313 0.6783256 2.4934094 0.46018118 -4.0209737 1.7322152 -0.15863422 1.4041227 4.561621 1.46482 -0.07017644 -2.4280214 -3.1238034 -0.1790905 1.5326988 1.4531854 -0.5463338 -1.4012966 -1.3303468 -3.7952542 1.069425 1.6828449 0.5372888 -0.33025533 1.1708395 -0.29861587 3.5594494 2.3241825 0.3120749 2.1932094 0.5022444 1.0282471 2.3409798 0.6612113 -4.0962515 0.18928522 0.69371164 -1.6376007 0.7776647 -2.6150043 -2.7912383 -0.13787197 -5.280847 0.2224809 2.5559416 -0.19820794 -1.5378069 -0.1275438 0.7226799 4.7513304 0.3507835 -1.0564787 0.23507959 -0.98055345 -0.26107913 -0.67865425 0.10216408 -0.09713284 0.6120943 -1.4894639 -1.1593441 -0.36879155 1.3526503 -2.0170383 0.4515501 0.120381944 -3.0631447 1.682759 1.7866553 3.9077377 0.6761615 0.73678756 -2.6004272 -0.22772923 2.991584 -2.8356445 0.4695612 -2.2197716 0.09767388 -1.869803 -1.9647732 0.66300213 -2.650889 -0.08137932 -0.45593163 0.5662048 2.0930595 0.7176703 0.8385069 -0.30776218 1.039988 4.4868245 5.9964194 -1.3203521 1.9022082 1.7685736 -1.3261888 -0.63297504 -3.2207453 -3.3116684 -3.4946022 3.1669276 3.791195 -0.84563106 2.3607402 -0.30476415 2.894137 -0.1123356 3.7618642 1.0843961 3.4429321 -2.5983183 0.13875702 -2.595705 -0.04444796 0.07571631 1.7148361 1.8849975	(R)-3-phenyllactate is a (2R)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (R)-3-phenyllactic acid. It is a 3-phenyllactate and a (2R)-2-hydroxy monocarboxylic acid anion. It is a conjugate base of a (R)-3-phenyllactic acid. It is an enantiomer of a (S)-3-phenyllactate.
105137	-0.01848036 6.5467973 -5.155257 -2.7152643 -3.7035244 -10.224239 -9.346801 1.6906426 -0.11824453 4.4915805 4.640546 -8.758676 -1.2373126 11.587009 0.85832864 -1.3188739 11.498302 2.657562 -11.407506 8.640487 -6.8118334 -4.9696383 -11.038514 -5.658461 -4.2510066 -2.2920902 1.0814961 15.624444 -5.905187 -7.799545 1.4589753 -3.6736405 0.5770782 7.297734 9.151099 1.9407873 1.2598861 3.5084877 -6.2814445 1.0024909 -2.0190237 2.9712787 8.291348 -2.3832738 -3.5458782 -5.959306 6.3514805 -2.499932 1.2130384 3.4680269 8.528563 -4.404586 4.733917 2.2577972 -5.020503 1.8124062 -3.4063656 -0.9361185 -7.1206 -3.4411213 2.2789493 -2.9286208 -2.872911 10.807029 -5.38887 -0.64344966 0.99352705 6.8380632 -1.398082 2.3240564 -4.5051603 5.6615634 -5.1881886 -3.4801288 2.405549 -4.930067 -7.1906376 12.754587 10.585966 14.933091 -2.0886219 -1.9800303 -0.3132184 13.664811 0.46378765 -7.441521 6.745257 -6.2582197 17.325087 -10.552475 -1.0764699 -1.1337093 -4.1266923 2.8402238 -6.4499702 9.767343 -5.307816 3.0824451 -8.473644 0.9260258 -2.5625794 -9.879539 -12.150065 0.5367681 12.015186 1.8963075 -0.6431159 -10.43299 -7.991311 10.659264 -2.5638254 -5.253655 -3.1893485 -3.5213692 16.194448 -9.745822 3.6960368 4.0584054 7.9156895 11.338672 -0.18912287 0.6675474 -7.6185203 3.380444 12.774846 -13.712936 15.787066 8.115236 0.4547572 8.689765 10.313774 -0.022637546 -16.39798 9.025073 16.61415 2.6131585 4.348164 0.4199633 7.9400606 14.3182125 -4.003394 -3.287681 0.05816583 6.1964755 9.960654 -5.3097324 -8.205588 9.128519 -8.351747 0.17856097 4.215022 -2.5786917 -16.360683 2.6995852 0.21355416 -5.7910066 7.263993 3.1098225 5.720762 -9.49019 -8.323309 1.5623283 -14.1433735 -6.2874227 -2.2696579 -9.976079 18.61975 7.023824 -8.339107 -7.8912926 -5.735663 3.8823931 9.389463 -2.4401906 -1.2074777 -6.5043545 0.78833705 11.673275 -8.590652 1.2894123 6.399802 1.3451835 -7.7285843 -1.9732573 8.692909 -6.1926293 -7.0298686 8.174196 -1.7849078 5.5517306 13.731044 0.5431582 1.7432323 -4.4841747 -3.893394 1.9114566 7.3414297 -1.0568784 1.8505747 4.5566516 8.0865755 -10.738453 3.2495828 5.7407455 3.746335 6.7621617 7.891276 -4.255661 4.699801 6.7149596 3.9600554 2.786982 0.49138168 -0.40237492 6.95174 4.116968 -0.11572727 -1.6233706 -7.6268606 -0.99247795 7.653098 -13.338168 -4.5985665 -5.5090694 -10.597763 -5.2080593 1.0110675 -5.280953 -1.8594489 1.1466146 0.42630628 3.199636 3.485645 -0.5150297 1.4684379 1.2713587 0.27461743 1.6241522 -1.4785584 -5.0642543 -2.3520093 -9.757552 -9.484019 0.10794315 -2.4158335 -5.4701996 2.6192207 4.023633 -7.5184736 -1.80911 10.330499 8.276137 2.0846605 0.2213252 -6.507209 3.2866938 6.444014 -9.987106 2.7424111 -4.073141 -5.1617646 -3.1882927 -10.827549 0.36884093 -11.220439 -3.3953304 0.25640237 2.026915 6.6291003 3.9857545 3.616 -7.849926 -4.804304 14.923773 14.239281 -6.8222275 3.1786983 3.834309 -7.856452 -8.598678 -17.530182 -6.2427635 -9.5452 8.101929 4.9682045 -10.066338 -5.7281785 2.5349755 11.622094 2.444443 4.5847106 -2.0407455 19.339901 -3.939933 -2.8460443 -13.069765 2.8287997 -2.4157648 2.3958585 9.645949	Ergosine is an ergot alkaloid isolated from the fungus Epichloe typhina. It has a role as a fungal metabolite. It derives from a hydride of an ergotaman.
25200808	-1.0297594 4.5343843 0.9085442 -4.7328796 -0.17387669 -8.207715 -2.8138206 4.4069395 -3.4703414 1.6693721 2.9060214 -4.0718017 1.6453325 1.0585363 0.6997336 -4.518613 0.8706993 1.4610957 -5.9177275 4.0230966 -7.2496715 -5.2070203 -2.4455574 -7.2554445 -0.538183 1.6044014 2.5041077 4.9325004 -3.2117035 -6.4422016 -4.267184 -5.610663 2.740656 3.2432435 1.7049758 3.8979423 1.3290449 5.337054 -0.8792416 7.8675847 -2.7492094 -1.0105236 1.9758887 -1.6422912 -5.498255 -0.24681398 3.275936 0.32207492 -2.9542356 3.4864326 6.884038 1.2955593 4.536027 4.9458456 2.0694675 -2.1713343 0.8827042 -4.396297 -3.706358 -0.18314365 -0.9617391 -0.5899683 1.3390391 1.1672187 -3.0669136 3.7397532 -0.05452214 0.24413103 1.291676 0.15318137 0.88208354 5.1483464 -4.4531426 -1.0849016 -4.2864532 -1.0073011 -4.5621014 0.7215022 1.727923 6.656814 -1.1925924 -4.9577837 -0.89154816 1.7794273 0.10021773 -1.2430366 1.3507278 2.7810254 2.443563 0.43828684 -1.1836197 0.426228 -1.3945587 2.86299 -1.2250305 1.6908364 0.23103514 -0.7467194 -6.7221665 -0.68469566 -0.80670047 -1.059056 -5.832337 -4.8628907 0.45345253 -1.6151313 0.9254158 -5.172872 0.72968274 3.8748238 -2.5459676 -4.87394 -5.6863823 0.29838458 4.825524 -3.5375502 5.8948746 1.1830437 2.257389 6.1629105 4.5467834 -2.3226218 -5.497981 -1.3504968 5.3030562 -6.503848 5.9973464 7.669855 1.5567386 2.9897308 9.280802 -1.119212 -6.8145003 4.0054426 6.2427526 1.8159288 -1.6355412 -5.720127 7.6563325 3.6279314 -2.3551974 -0.59269446 0.9410591 7.5477085 9.953123 -7.547754 0.21013466 2.2730045 -5.2290497 2.6928225 5.277165 -1.1825881 -10.664757 -0.29620707 -1.0519087 -0.79102814 6.8472085 0.6727536 4.7722015 -5.329509 -6.806406 2.1699536 -3.056672 -6.8548565 3.6988156 -7.8213506 7.3957734 3.4836564 -4.4598126 0.33619505 -2.130254 1.5957763 4.05055 -0.08891046 2.7805076 -3.83981 5.6140494 3.9637358 -4.5256853 -7.2234936 10.722786 -1.1695262 -4.0442176 1.7270786 5.3207564 -0.50626254 -6.587047 3.9085002 -0.27295873 3.307934 9.782083 4.1028643 0.03451805 -2.3102906 -7.008118 0.6724012 3.9598746 2.1266465 -1.1484452 -3.2960835 -3.7080998 -7.774254 3.6664374 4.064279 -1.4230039 -0.79521114 3.5638838 1.3547605 5.772233 5.153036 -1.5712688 4.301399 0.96696883 -1.4463143 6.321605 0.42496794 -7.273264 -0.800063 0.8225469 -1.2755084 1.3707755 -1.406383 -5.693947 0.24992344 -10.034189 0.28077507 2.9432387 -0.4970559 -2.2809818 -0.90309817 0.15872067 4.3381004 -2.541993 -2.7433403 0.6930372 -0.08709404 3.3737617 -1.0962937 0.5355964 1.2992294 4.586587 -2.9901996 -3.6733706 -1.9291617 2.1912854 -4.495304 1.4918542 1.8862966 -3.8036766 3.3616776 5.809703 4.7918863 -0.013905913 1.0406373 -5.1084604 -0.038144007 7.057734 -5.8523445 1.6499685 -5.4799275 1.4568921 -5.0711656 -2.9823976 1.3838342 -3.571081 0.6659339 -0.1774307 1.5135397 3.835511 -0.97130775 -0.5122444 0.86092377 5.0617886 10.061925 8.715464 -2.535625 3.802857 2.07781 -3.413447 -2.75993 -5.634813 -3.9553335 -4.6596556 2.446333 5.2057247 -3.019884 3.4745245 -0.3251259 5.1397486 -2.1786032 9.474651 1.7564392 6.1103745 -3.4631813 0.20303297 -3.8932836 1.0305436 0.7386571 5.240201 3.4829218	N-(indole-3-acetyl)glutamate(2-) is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of N-(indole-3-acetyl)glutamic acid. It has a role as a plant metabolite. It is a conjugate base of a N-(indole-3-acetyl)glutamic acid.
91828246	-13.274372 23.692408 12.657184 -3.580729 2.214423 -71.55801 9.675869 -2.1979249 43.079304 16.997528 -0.22769341 -16.271967 -34.641594 20.46633 19.252703 -10.051722 20.079796 -34.06474 -86.006226 41.035515 -22.08332 -58.16026 -41.656693 -17.904236 -31.740318 7.5691175 10.960467 23.653805 5.9002247 -24.478031 9.913488 -8.217223 10.230442 32.763348 60.987465 1.6548285 -19.01731 38.71119 9.118887 1.2046802 -38.104763 17.597775 -6.932604 3.028232 -11.7621155 -2.3250132 -3.8922222 25.892408 -3.5941374 77.89228 27.689861 -12.093453 38.341286 7.2395782 58.940266 0.28817427 -14.231646 38.124943 -14.036065 -8.087255 17.687794 -25.878973 5.439249 20.22937 -24.929178 2.1433153 19.065088 14.4418745 -0.72144616 -26.760384 2.568703 16.319447 -44.107063 15.719404 -1.7917787 -24.856758 -66.628815 39.67961 -1.0145705 10.612005 -40.621666 -26.335579 -21.158966 12.530428 22.887941 -11.353569 31.517881 9.03243 31.131317 -11.928093 -7.1592855 1.4537464 -0.90064085 16.90786 -9.616371 -16.39558 32.678284 9.3919325 1.7680931 -14.423458 37.427395 -4.6352386 -50.65013 -2.5986247 32.59085 14.358775 -7.8408904 1.0944831 5.103494 22.435139 -29.246378 22.523703 10.672944 -5.670191 53.275738 -35.322186 -13.960454 21.859608 37.372795 29.690102 32.878387 13.193274 -39.037277 -13.961168 27.53429 -72.8818 63.811157 30.226065 -45.73089 31.243746 0.93312275 17.102903 -50.44887 65.17728 76.920235 15.662137 16.41839 -13.495356 60.814713 51.834126 -29.176348 -2.5985787 10.984614 17.718395 80.387184 -31.234777 -27.21027 61.66802 -47.321255 6.457818 29.50359 16.000671 -35.907524 17.079897 1.2133121 18.05339 67.572 37.152523 74.40932 -17.086218 -70.378914 3.2523825 -34.133404 -2.057105 22.13352 -10.21667 100.62671 31.367237 -44.488 -0.05144658 30.510891 42.582382 30.221943 -5.934786 -12.39807 -0.60455775 50.638203 50.198948 -13.235075 -10.52512 -38.539783 8.3770895 -36.224285 2.2132227 3.5784016 -12.989749 6.9817505 -27.525314 13.810327 -2.273024 25.230804 19.476023 11.01329 23.918295 4.6796637 24.410755 7.3469663 3.5640209 9.04939 9.586503 0.8582664 -7.2498126 19.96788 51.528374 17.953196 -3.4471803 -6.5328794 3.0057578 -2.3814616 28.192741 6.826972 -11.574391 -26.362072 -14.729469 -18.428362 32.53333 -8.491113 -0.3792212 16.998013 -19.411236 -7.3346963 0.7519425 -4.9515963 34.720364 -16.501085 -33.36971 -35.872406 14.162091 14.631674 21.111256 -1.7039063 9.458216 7.6941223 2.6703749 -7.5055013 6.886546 37.36166 -4.1465797 -52.424973 -23.75636 -9.387053 -1.776183 -0.78474945 -12.118381 29.962152 8.1323 7.659816 -26.46216 -10.673993 -8.786174 13.814576 12.6160145 -22.235458 22.138517 20.861425 30.134304 1.6070434 -52.869194 -21.644396 14.210549 -24.980293 -23.580582 7.4145103 -7.122241 7.792446 -13.99195 24.59917 23.329521 39.77318 -9.963153 4.1183763 -0.15481202 7.1297345 5.0814667 54.86629 48.481594 -8.401424 -24.402458 28.031248 25.409494 -2.1002176 -8.711574 10.950712 3.8781707 35.811653 -33.312428 -20.937872 -13.431982 44.94965 11.502101 22.15593 -24.509502 63.907436 -7.9578586 15.520242 -57.729286 -11.349829 -13.715535 30.880114 14.412735	Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-{alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)}-D-GalpNAc is an amino oligosaccharide that is an undecaasaccharide derivative in which two alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to D-galactose. It is an amino oligosaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
5288889	-4.267844 12.063887 7.290836 -0.7731148 1.1543679 -33.240547 3.673171 -0.90713376 20.20894 7.229977 -1.1802448 -8.892624 -16.155354 11.5624275 8.576229 -4.8587456 8.86013 -14.330212 -39.568886 18.779613 -9.293282 -24.13641 -18.463928 -8.381 -14.873396 3.8199687 4.078723 9.8255 2.6495965 -9.279812 3.903108 -2.8746982 5.2779927 14.451322 28.222239 -0.29143608 -8.813286 16.569016 4.107551 0.054356582 -18.743612 6.032628 -3.3705037 2.1237042 -4.881391 0.7247015 -1.605925 12.21055 -1.8656868 34.75042 11.527848 -5.1418347 16.617722 2.1667433 24.741077 0.30187905 -6.6762857 15.891828 -6.2767215 -3.921891 7.053384 -12.351604 1.4869897 8.966156 -9.844829 -0.69241846 6.856997 7.024713 -2.0674648 -12.920896 1.3557428 7.9190297 -15.544534 7.2602205 0.4949914 -11.131506 -27.283438 18.784735 -1.8528388 3.3943987 -14.093794 -12.0241165 -8.909777 4.4515395 8.773 -3.0805047 15.611397 4.610018 12.811443 -5.7149906 -1.438466 -0.870954 -0.96704197 5.013565 -2.3771372 -8.744706 13.967676 5.5607486 -0.1726784 -5.9694796 15.67663 -1.0259123 -22.8587 -0.7426904 15.389559 7.1153746 -1.4485494 3.634271 3.2525878 7.2883525 -11.908544 10.621471 7.5755515 -3.9800594 24.17761 -16.081558 -7.587588 8.282997 17.036312 13.596642 15.849509 5.6311316 -19.751186 -5.974924 10.351327 -31.863794 25.869993 13.110259 -20.513653 13.114323 -0.31282073 7.029053 -19.587711 26.696886 35.196636 7.697976 9.089103 -5.7182236 25.24605 22.367517 -14.280997 0.1715532 7.1181927 7.133887 36.644188 -11.903063 -13.296536 26.45491 -21.079191 4.0652075 15.262811 6.8750257 -15.92953 6.2049556 -0.101821035 10.037412 30.579487 16.646374 32.391815 -7.0406017 -29.882574 1.7035722 -14.258767 -1.0766202 9.801426 -4.305357 46.693516 12.017168 -17.460888 -0.25010532 12.876538 18.354204 13.839843 -4.4955845 -5.4044456 1.4930708 21.097769 20.429617 -4.8160243 -2.6725872 -18.05772 3.902948 -16.226309 0.19172785 1.8087102 -6.4786253 6.005488 -14.068392 5.7547536 -1.8744798 10.905268 8.811628 3.6938725 11.494828 0.9886378 12.937095 2.8655927 1.7599859 3.3722506 3.8293025 2.20296 -2.2968001 9.141597 21.928215 9.1088295 -1.7703946 -4.3210135 1.0685027 -0.53017116 13.754016 3.59477 -3.906509 -13.005642 -6.6113977 -8.879056 13.567213 -3.7565732 0.69445354 8.374341 -10.873442 -4.119495 -2.3288624 -0.6925036 16.189568 -6.57964 -16.439222 -15.8993635 4.85454 7.9633493 7.6318245 0.49105912 4.169658 4.9004483 3.3711975 -4.3945813 1.9483653 18.360435 -1.3175073 -22.87937 -10.028925 -5.986904 -2.8359468 -1.1763096 -3.5604217 14.142032 4.50339 2.3890169 -11.626363 -4.349698 -3.2123506 5.632662 5.5077667 -11.244476 9.204592 11.661602 13.932433 -0.13073277 -24.546703 -11.252883 6.318317 -12.197142 -11.032273 4.775874 -1.5787054 3.2418573 -7.1918263 12.074115 8.869688 16.299911 -3.1848636 1.867265 1.4322642 1.5449557 1.440702 25.639692 24.066912 -2.1745236 -11.434241 11.990638 10.71467 1.3855643 -5.148214 3.356999 -0.019419149 16.661802 -14.989323 -9.929455 -6.8718586 20.31463 6.116509 7.6466317 -9.433797 28.774986 -2.1853864 7.5566397 -24.339283 -3.6749687 -6.255838 13.952485 6.4157157	Beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranose units joined together in sequence by (1->3), (1->4), and (1->4) glycosidic linkages, respectively. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
135418328	-2.9763849 2.9134943 -2.7770514 -2.0813324 -0.50649375 -6.074431 -5.6913195 1.0502303 -5.617917 3.7863305 5.7879148 -7.18365 2.8692648 6.4177823 5.154363 -1.2805892 3.034671 -0.33606488 -10.137976 5.127717 -3.7443986 -1.4457594 1.3313031 -6.2718325 0.17678685 -1.335716 -1.6042889 6.385103 -2.6781049 -5.142269 -2.1128752 -1.6343688 2.8707047 2.6998184 -1.8232713 3.7153397 1.369522 1.7644888 1.4620278 0.80578065 -3.3735917 2.9495256 0.72494775 -3.020525 -1.8117436 -4.3955927 7.247663 -4.9911995 -1.7666872 3.6011672 6.3684287 0.096618116 2.7265174 2.8834171 -0.15543853 0.29783452 -4.899639 -4.6589694 -4.047721 0.16372554 -1.0647496 -1.615308 -1.3261491 2.4662616 -1.0162878 1.1600688 -0.4945493 -0.065186605 -1.1282468 3.2923355 1.0476809 2.2092628 -2.4366186 2.1611695 -1.9861314 -2.2277687 -5.0458426 5.2187967 5.207667 7.7772517 1.1532651 -4.8140764 -0.2586082 1.9139973 -1.1922821 -1.9260992 0.82721996 -2.8304157 7.769681 -1.545129 -0.7614478 -4.8993535 -0.99529046 1.1206852 2.0854175 1.5628703 1.660442 -1.731098 -5.3134394 -0.64365506 -1.7174832 -3.3300102 -5.32918 -3.5010178 4.4467974 0.9715339 1.6149806 -5.7198577 1.630527 1.5519307 -3.7077096 -2.0478487 -5.765438 -1.5894465 4.995083 -2.6344786 4.3975 0.089584306 0.056907635 3.8818405 1.0965972 -1.4395664 -4.0678606 -1.9034339 7.248137 -6.0076566 3.2122772 7.2090044 0.75551176 1.6385237 4.903494 -0.1657551 -6.6298084 1.9226915 4.132644 1.3286219 -2.2066953 -5.1406417 2.5051644 3.685024 -3.6632056 0.36249954 -1.0407774 3.0487351 11.121085 -6.3560543 -2.2247622 1.2474636 -5.8478885 2.2554193 8.858348 -5.4441547 -9.922342 1.3755076 -1.9640621 2.2560399 3.788715 0.5497996 1.6148459 -6.558516 -3.4190264 -0.9084288 -3.1772184 -1.3108299 6.538405 -3.4064937 10.455095 4.0621247 -2.582776 -3.5364459 0.3268786 0.010514677 5.933974 0.37939256 4.1036673 -2.5859718 5.7928343 0.5939845 -6.752893 -1.5924227 7.4940476 0.15610161 -5.0234585 -2.0921936 4.4722033 1.3189822 -7.458999 2.9622164 -1.7732806 1.3338395 7.014335 -1.4115357 1.321754 -2.6303456 -5.7588325 -0.72888184 3.5328212 -0.23574293 0.3825901 -2.2255793 -0.04637395 -9.160961 2.4876282 2.5738585 1.2102706 -0.26103324 0.18036598 -1.790318 6.042685 3.7239997 -2.014927 6.970177 2.4848483 0.4109041 4.9037166 1.6676432 -3.6028306 4.2206464 0.6461878 -2.6623235 2.690256 -8.3894005 -4.3976746 -1.7794194 -8.144722 1.675793 6.924149 -2.7743359 -0.8830752 -2.9798043 3.0326629 8.830775 0.8871684 -1.8022708 -2.3959396 1.5889405 -3.6716743 0.373264 0.6249532 -1.3631619 0.9299246 -5.4957676 -2.143601 0.57902443 -1.1727501 -3.2013657 3.8013904 -1.3965087 -3.4121323 3.2646346 0.23186132 5.9089866 4.066477 -0.58710235 -4.1883287 0.8077303 2.2338142 -4.297685 0.18807715 -5.335714 -0.84660316 -4.017969 -5.6109266 2.562479 -6.353397 -1.6543487 -2.9325218 1.6129371 0.20621115 4.355341 -0.2527244 -2.180106 1.0959688 9.215508 8.445082 -5.5496926 3.2526474 6.1401157 1.6754661 -0.51768136 -7.2789474 -7.876105 -5.7544417 5.568189 6.098656 -3.3873284 6.3561926 0.09539881 4.050726 -0.2537237 2.1151762 0.2592581 5.860214 -2.9254127 2.726683 -2.828477 1.9109619 0.41429603 1.8020225 4.122147	NG-061 is a quinone imine that is 1,4-benzoquinone imine substituted by a methoxy group at position 3 and a (phenylacetyl)nitrilo group attached to the nitrogen atom. Isolated from the fermentation broth of Penicillium minioluteum, it exhibits neurotrophic effect of NGF. It has a role as a nerve growth factor stimulator and a Penicillium metabolite. It is a hydrazone, a carbohydrazide and a quinone imine. It derives from a 1,4-benzoquinone imine.
9923606	1.1294477 8.354746 0.31536752 -3.766419 2.2130678 -8.602004 -3.5393708 5.866383 -1.9694912 4.220766 6.6064053 -7.136037 1.3590257 2.0520837 0.3917321 -2.9159155 -0.026484042 1.6982132 -8.103934 4.409512 -6.581055 -5.305154 -2.9625752 -8.4468 -4.000209 1.851492 -0.26802024 6.528208 -4.557461 -4.4730725 -2.8451397 -2.3537726 2.5682437 3.3637903 2.391164 5.549109 0.25717804 7.2119503 -0.19351959 4.1632323 -3.924417 -0.76395595 0.4566006 -1.9630868 -6.318863 0.14992175 5.310661 -1.650409 -3.3705 1.2542433 8.037662 0.43357897 3.6263847 5.3770223 2.8297293 -3.945448 0.163827 -3.2944627 -4.4034324 -1.3747728 -0.16051619 -3.8492806 1.6771615 4.5393853 0.54815936 3.1938086 1.2887739 0.7865291 2.5363264 0.9286708 0.74703956 0.78766257 -2.923512 3.8418372 -2.03752 -2.6113336 -3.4934444 4.215727 4.895752 2.0322876 -1.5566 -6.0615053 -0.5781622 0.14448671 0.24198131 -2.7149146 1.8703603 3.35803 6.635101 -1.143364 -1.0154871 -0.173751 2.4162502 1.3725859 -1.5026327 0.50104475 4.588492 -3.6267843 -1.1881524 1.6453934 1.4938825 2.4643884 -5.223116 -2.873838 -3.1970065 0.20915666 1.0425073 -3.4826858 4.158892 5.2717247 -6.285526 -1.3105837 -4.9313235 -0.7388932 2.997465 -1.9914584 -0.62656283 0.088998124 2.031733 5.4044237 5.5556226 0.79726064 -9.184555 -4.179448 5.6149373 -6.9445786 6.739818 7.946663 0.21225345 3.269938 4.751548 -2.5248728 -5.581854 4.0532618 4.752307 1.5660493 2.7182548 -3.386048 9.5666685 1.7321587 -0.11779553 0.5876103 -0.20828862 5.2701564 11.262047 -9.431687 -1.7236428 9.6156025 -6.23102 2.4894876 6.962607 -2.7415073 -8.494621 -1.3033903 -1.4511384 3.361752 6.6172295 6.275131 5.9887104 -2.3737636 -6.7412567 0.9360529 -6.692959 -2.9502313 4.259983 -3.6069996 10.745475 4.917804 -6.5818086 -1.1545244 3.7297828 3.4802315 5.5189075 -2.484783 1.8887513 -3.0843573 12.433121 3.1189435 -5.486696 -2.5847213 3.759356 -0.8265542 -6.179228 -1.1921012 4.8339047 3.1829712 -3.7534595 1.4034499 1.0842417 1.3749509 7.2180843 5.8907475 -0.13181722 -3.4723709 -6.110565 1.0948175 3.4232419 1.813066 -0.74843574 -1.2006305 -7.7049246 -6.303129 3.9900575 5.572482 1.6902478 -1.1680686 1.6856463 -0.44520506 4.9541283 5.652127 -2.2828724 3.8217642 1.190371 -0.8716885 2.2522376 -0.9880195 -5.140572 0.9144348 5.0343485 -2.3117738 -0.8820832 -2.4707468 -6.169037 1.3630387 -8.286392 -0.6320525 4.69291 -1.3389189 -1.80141 -1.6392635 0.41986856 7.009964 -1.829503 -1.656727 -0.89637434 0.7747312 2.2507296 0.7292187 -0.60679495 1.0299032 1.771137 -3.4142518 -1.7436925 -0.45022157 3.4587784 -3.1066499 3.548832 -0.5528624 -4.025764 3.4902937 2.8363957 4.027156 2.8156784 -1.5136422 -3.7071216 -1.5299029 4.6517344 -7.6718717 -1.755731 -5.5582185 1.5008786 -4.5512285 -1.2625189 0.42304862 -0.31623355 -1.9709629 0.6112807 -0.79940164 3.2571516 0.19904827 -0.57166916 2.1047406 5.3830824 3.4671748 9.065744 2.134168 1.7486508 -2.3681426 2.0475543 -0.40452844 -4.9767847 -5.1725845 -4.680913 1.0148011 5.6706853 -2.4831958 3.1763258 -1.1990536 4.2090893 0.28414673 7.215769 0.6097743 4.8175287 -3.1132872 4.863668 -2.8806777 0.37380758 0.49721116 4.130288 4.9982634	6-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}hexanoic acid is a C-nitro compound that is 6-phosphonohexanoic acid in which the phosphono function is esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9. It is a C-nitro compound, a phosphonic ester and a carboxylic acid.
20849124	3.7215087 8.72277 -0.18404782 -4.6079845 -1.9511002 -7.2603574 -5.039132 2.7438188 -4.5333943 6.1153445 6.2108335 -5.245048 0.10237747 4.2525296 0.17965946 -1.8753762 4.9127707 2.6692858 -11.746296 4.237697 -5.370018 -7.488865 -2.8796725 -8.660155 -5.07757 6.430631 3.6745498 11.593348 -2.4232929 -5.663994 -0.8237076 -5.8337135 -1.001729 7.011937 11.96722 5.0102115 -1.1187987 7.822256 -3.8843608 4.0729384 -1.9017115 -5.2921767 2.4495072 -0.16284758 -7.915492 0.76722014 0.05407788 1.5989683 -1.6992176 5.3885565 7.6288567 1.7743613 7.0629506 4.270185 3.0254107 -2.594301 0.8459082 0.23750393 -0.52839935 -3.447399 1.1659474 -7.715036 -0.28549463 9.419475 1.6759876 -1.7296708 2.105436 1.3590752 3.1147614 -7.466467 2.4154851 2.2808883 -5.502605 0.6895186 -0.30421132 0.2542252 -5.062156 7.8024254 2.624663 1.8629811 -5.0985255 -3.230101 2.2060623 6.519789 2.0421324 -2.8337834 0.20520167 -0.018406421 8.622644 -6.6802216 2.02102 3.097709 4.74871 -1.4267087 -2.636296 1.7999326 -0.9981066 0.40755805 0.47424936 0.06745903 4.033639 -0.8444861 -6.548723 -3.1190135 -1.1378341 4.564153 -2.7318945 0.44062722 1.7348509 7.025883 -6.6950197 -0.93666065 -6.9488726 -2.7420864 2.8022027 -1.8408655 -3.3592362 4.7960415 6.2097087 7.3083563 10.273351 1.2571926 -2.1296637 -0.8139174 6.369975 -14.308573 8.625576 10.023908 -5.614812 6.73422 8.848566 -3.1284251 -5.903748 2.4994833 9.263376 -1.7610477 4.2233634 1.4925551 10.995421 4.5517187 -1.7872231 0.060076997 0.9857724 6.9840326 8.312879 -9.983661 -3.379936 8.045257 -6.4500155 0.6070415 1.0249935 -0.7580133 -10.437784 1.5678581 -2.2587216 0.27839816 5.2567096 7.0220723 11.181124 -4.387142 -12.027692 4.735328 -2.5384896 -5.9458227 4.1651344 -2.2106178 6.795311 7.2727942 -5.5181518 3.8440185 -0.12892854 8.461146 0.363825 1.1399062 -1.5118337 0.2810936 9.387587 5.555919 -4.875199 -4.771318 1.7869303 1.6957457 -8.27192 1.1769812 6.0413313 1.1784059 -2.8547564 -1.8069596 4.4278464 6.558991 3.8413463 10.703734 0.788183 -1.5680029 -0.36857986 5.519486 5.4113235 4.1410675 3.7997704 1.7159972 -0.45070758 -0.924637 3.333942 3.243617 3.8588033 -2.3600938 0.84018445 -3.6043353 2.4576364 -0.03383507 -0.18114617 1.3588916 3.7935357 -7.6816444 2.508866 -0.9368223 -1.8990611 -5.584551 2.9425075 -4.115886 -1.026794 3.4829397 -3.639047 5.382109 -12.049098 -0.06221403 -6.0872216 0.705719 -4.84241 2.8944726 3.249784 0.48952478 -0.27985653 -2.9135413 1.8499414 -1.4374305 8.74445 -2.3411672 -5.391337 -5.2270217 -2.0669339 -2.8335571 -0.3747529 -2.8248253 3.9109328 2.1578012 -1.575212 0.109495066 -3.662079 4.2125425 8.163404 1.6821951 -2.6989927 3.9705641 3.0485628 -2.842386 9.70583 -4.528156 -6.895315 -2.873489 2.2755415 -4.881983 -2.9432926 -2.9341798 1.2358679 1.9448724 5.5705957 -4.0047913 7.3558626 -2.301146 -3.419314 -0.91406053 0.75086075 2.6004593 2.7188032 8.624391 0.21512657 -1.8222234 3.644916 -4.7723646 -7.223884 1.9910673 -2.2324681 0.8910639 6.8969235 1.2434332 -1.9169526 -2.533437 7.8052564 5.142896 4.4402504 0.19707829 8.468074 -1.9988953 0.8530263 -6.573036 3.4215217 -0.6645725 3.5755632 3.7579353	Prostaglandin D2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D2., obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a prostaglandin D2.
6419711	0.27678752 3.306899 1.5800265 -2.6458495 -2.0522752 -4.77667 0.09152013 1.5652515 -1.175778 1.9605991 1.7144363 -2.8102813 -1.0900688 -1.9603504 -0.92005986 -1.3324063 -0.30240786 -0.14394887 -4.112187 2.1744576 -3.1051965 -4.3611236 -1.2802004 -3.4834957 -1.580583 0.76261425 2.2032745 2.3931894 -1.3245614 -3.0302198 -0.8607333 -3.3297782 -1.0248237 1.9353633 2.1834693 2.5561478 -0.80661196 3.3108802 -0.18375045 4.202467 -2.2404096 0.22254477 0.050018016 -0.060200024 -2.607902 1.1093633 -0.105295084 1.4998488 -1.7112185 2.8575184 3.5874057 1.3109915 1.6481674 1.3990849 2.3766391 -0.109296575 1.606822 0.557724 -0.4269097 -1.1495038 1.0625666 -2.7543209 1.9219397 1.645279 -1.4049699 1.0345047 2.6736033 0.10572614 0.71339095 0.28381234 1.327975 2.670074 -2.9636192 0.07764306 -2.0233514 -1.144383 -2.2683234 0.39551973 0.3139706 1.4543504 -3.3285358 -3.0995815 -0.4838112 1.0484852 2.3431394 -2.1816044 0.87855566 2.627148 2.4059825 0.513615 -0.15853825 0.5191371 -0.48895985 1.8170023 -0.60631037 1.5357578 0.9389891 -0.6597602 -1.790177 -0.7569059 2.4668653 -0.42208028 -2.5381794 -2.9037423 -1.1137627 -1.3386621 -2.3093977 0.9956738 0.2606132 2.1128926 -1.205952 -1.2644666 -2.6598325 -0.0008270126 2.3301218 -0.46282744 0.16643417 1.8372828 1.3432094 1.5380926 1.6229124 -0.19107448 -2.7737014 -1.3579298 -0.17788044 -1.6821531 3.4458783 4.25004 -1.1799335 0.9680602 2.6729574 0.4403296 -3.4281092 2.2440767 2.9708912 -0.15467903 -0.14994156 -0.006239459 6.335251 0.19151017 -1.5683899 -0.7443176 -0.7759257 3.1810863 5.255416 -4.8650904 -0.15700278 2.9832213 -0.37728792 1.2281837 0.79465395 0.24481285 -3.571915 -0.41334766 0.43862486 1.3107342 4.580963 2.4634643 3.6379735 -0.57874763 -4.4167686 0.82896984 -0.61661875 -2.5707862 1.2487271 -2.868528 5.1035123 1.1461614 -2.5416973 1.8632672 0.22511366 2.7777622 1.9688889 -0.2488092 -0.41441232 0.21767245 4.3673077 4.228275 -1.2008042 -4.2987456 1.2820696 -1.0199455 -3.5187259 0.9100167 0.9215604 -0.2784026 -2.2219012 1.3760177 1.9714317 1.6319277 3.1265655 4.2709155 0.74762 0.23675573 -1.7749301 1.3992742 2.3909972 1.2236167 0.28848374 -0.8307751 -2.7364194 -1.0042362 1.3913355 3.0228808 0.5747887 -1.5069375 1.1440399 0.18889508 2.141065 2.5447946 1.2259787 0.18964772 0.47277582 -0.278602 0.9143546 -0.22523998 -2.9865553 -1.3479825 2.8018053 -0.96743715 0.21157253 2.5503082 -1.2256157 2.8755193 -5.0641136 -0.030731656 -0.716546 2.4128647 -1.9225903 1.286371 1.0542943 2.1367614 -1.8004348 -1.557289 1.6564904 -0.7830316 2.6720526 -0.8033769 -2.412122 -1.1623852 1.443386 -0.12643766 0.080102056 -1.3960689 3.4507008 -1.297602 -1.2966444 0.59219944 -1.6387737 0.67869425 3.4559462 2.1392505 -1.0014712 1.3489399 -0.6792009 -0.90026116 2.7224202 -2.3248265 0.12811108 -0.25594616 0.51232123 -3.7727141 0.95821005 -1.3561609 0.083553106 0.96064144 0.9965043 -0.0070690513 2.5733407 -2.3859756 -0.29518822 1.1972401 0.6704663 1.984418 3.3149066 1.7204967 -0.26221797 -2.542091 -0.83005 -0.41364804 -1.7765232 0.88984627 0.12540428 -0.8586375 2.6708603 -0.9433695 0.50268364 0.561599 1.4193778 -0.27682066 4.059808 -0.3720174 2.8076892 -2.4621487 -0.01719543 -4.3050547 -0.45054224 -0.19277604 3.1401603 1.9701196	2-dehydro-3-deoxy-D-arabinonate is a ketoaldonate and a member of arabinonates. It derives from a D-arabinonate. It is a conjugate base of a 2-dehydro-3-deoxy-D-arabinonic acid.
51351662	-1.9807497 1.6662121 -2.541769 -0.9915508 -0.2193854 -4.024654 -2.331465 2.0582952 0.43925375 2.632987 6.377545 -7.14404 -1.5024111 7.0680127 2.9906228 -3.0593646 3.1537597 0.0998794 -10.038924 3.2956848 -3.4883938 -5.8154225 -2.297395 -3.4869199 -1.6264213 -0.14797409 -0.96370864 9.249008 -3.3312802 -4.5386934 0.9806465 -2.4273345 0.54984707 5.808179 2.687799 3.513445 -2.2410104 4.965341 -1.9433687 -2.3798282 -1.6724952 3.6312773 4.188939 -3.6530285 -3.0682251 -3.6256323 4.9203105 -2.8700738 -0.36399168 5.007461 5.1808605 -0.7987982 4.9502463 3.707727 -1.5959276 3.153342 -4.1843433 -0.43841177 -3.1451902 -2.1771472 1.7488992 -1.4376881 -2.4707158 4.549508 -2.866386 -1.1953206 3.7479522 1.2478206 1.1411452 1.4555212 -0.43914706 -1.8229669 -2.3396525 1.2123884 -0.12256908 -3.3069339 -5.167032 8.994219 5.906368 7.185445 0.37126613 -3.3864064 -0.09222551 2.718903 -0.10122602 -2.5733502 -1.2799678 -1.8399255 9.278949 -2.964814 -0.007896647 -2.4260757 -1.1215428 0.26025733 -0.887778 2.493034 4.2073026 -0.9079858 -3.1099205 0.40726122 -2.2376168 -3.8332257 -6.599082 0.4485908 2.9660182 4.156762 -1.4889317 -7.505119 0.7159041 5.961568 -7.4495463 -0.4457872 -2.5175228 -2.9956157 5.7308273 -0.39046162 3.0779858 0.7596836 1.0051146 7.1253247 3.0760624 0.77216065 -4.7688937 -3.1295044 7.62482 -8.854059 8.396071 2.5114462 -1.5468355 4.9966 4.515326 -1.5525304 -6.032644 4.088628 6.2992163 3.1625326 2.8145041 -0.28370088 4.0085735 5.8849936 -3.691007 -0.5815214 -2.0527854 1.8284283 8.692568 -5.164961 -4.639485 5.0387697 -3.9442585 -1.4207292 4.5277543 -3.5769255 -6.035521 0.3279614 -0.14393365 0.82970685 4.228867 0.9181329 3.9579692 -4.0513487 -3.8436122 -0.3370109 -5.6213937 -0.7216156 3.6748626 -1.9666901 9.550076 6.01558 -7.5866413 -3.8135753 4.1657724 3.885975 4.7067995 -1.2842399 -0.9145858 -3.2537389 4.9441457 4.2254863 -4.0378523 -0.73650897 1.0898193 3.8828187 -5.94816 -1.7058717 3.0974445 2.3782935 -5.0777755 3.3578472 1.7459052 1.0398903 4.8613267 1.937701 1.905863 -0.23660591 -0.6176238 -2.551333 4.100974 0.61604154 0.850615 0.4996981 -2.3017375 -6.086434 3.0671034 6.919622 2.2974842 1.722012 0.54672074 -1.4053812 3.6332822 3.9323766 -3.1587396 2.0167797 -0.3834922 -2.753997 3.3906329 1.5958697 -1.2024057 0.529766 -1.1101882 -1.1637746 1.7987516 -6.4810433 -7.7027144 -0.024322867 -5.543702 -3.3769512 3.0093296 0.38191277 1.7235192 0.9612716 1.8588226 8.6333885 1.0606006 -2.6722846 -1.691576 1.0962687 1.6248407 -0.048197642 -4.0108075 -4.390186 -0.46341586 -2.747357 -2.7650306 0.21148811 -2.244549 -1.9183255 4.868967 -0.5198796 -4.5544147 -0.8801754 0.93920594 4.141919 3.002857 0.66010696 -4.3301244 1.4226744 2.80546 -4.444762 -0.4181767 -4.363876 -1.4801524 -3.780967 -2.9584537 2.107516 -2.4260721 -3.0928187 -0.853677 1.596875 1.6316392 2.0805337 2.0578327 -4.290701 0.13153449 6.87676 9.528407 -2.0353456 1.4958243 2.9096441 2.270211 -2.019409 -9.504609 -6.279694 -4.756256 6.510646 5.9465303 -4.3356767 1.0811083 -0.18170244 8.162527 1.8006624 4.781769 -1.9199464 9.846303 -1.5375583 0.7671904 -6.3948627 0.86364937 -0.9716208 2.213308 6.2047057	3-{[2-(4-methoxyphenylsulfonyl)oxy]ethyl}-5,5-dimethyldihydro-2(3H)-furanone is a butan-4-olide having a 2-[(4-methoxyphenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an arenesulfonate ester.
72193668	-5.4616466 11.630662 3.3388362 -2.5251336 1.1180807 -30.879097 -4.118152 1.9548355 13.5773325 5.4621162 5.1416883 -14.62992 -12.397771 21.634335 12.814118 -3.218479 11.832881 -9.0717 -40.00008 17.384867 -10.498366 -21.602722 -10.798147 -11.230801 -8.510577 3.2103152 -0.10395027 13.4841795 -0.15428463 -8.26877 2.3252404 -2.3008587 8.697543 13.124521 21.233435 2.8079448 -4.33592 12.29289 3.6745353 -2.2911973 -14.7139015 4.53092 -4.0876303 -5.7427816 -0.5310743 -2.2519095 7.1808534 3.1493177 1.4583944 30.522373 13.61585 -3.4422846 13.568554 3.1925797 15.610998 2.8287637 -11.331387 5.134019 -7.658675 -2.2610765 0.5402949 -10.671621 -1.9589512 6.3579597 -6.233996 -1.0155983 4.756628 8.332738 -3.502719 -5.741969 3.7331796 3.8805637 -10.2791395 6.7350883 -1.5143782 -11.259475 -24.985636 24.089373 6.192581 9.156798 -8.146959 -12.922025 -4.520093 2.6246865 5.8329463 -2.6850457 10.37032 -0.36417192 16.596794 -9.082889 -2.1005182 -8.875719 -2.0220838 1.2086468 0.9953284 -5.1283116 9.919414 5.5305896 -4.102214 -4.2218738 9.046357 -8.68658 -21.96544 -1.7471066 17.916475 7.2646055 -0.27279016 -1.1669517 4.5624595 2.0494914 -13.002663 6.093952 4.2635145 -3.9182885 24.805037 -15.677487 -3.7527196 3.3913481 15.179208 15.552929 15.082779 3.9643478 -18.311092 -7.535063 13.521093 -28.009205 21.587997 14.30321 -20.148447 10.090426 1.6751977 6.163942 -19.56135 17.314882 34.656242 11.163771 5.076866 -8.410267 18.164997 22.927744 -11.9991 -2.762985 3.732147 9.619268 34.771873 -11.264096 -10.108484 17.834736 -21.212675 2.71661 20.459064 0.44388506 -24.922964 6.372761 -5.9203987 8.87341 25.695257 10.557959 20.027164 -14.171803 -21.454084 2.8857584 -9.891621 -4.2022886 16.12125 -5.574384 42.80438 12.567624 -12.597482 -5.3672643 8.438705 14.992224 15.019538 -5.7342715 -1.2352716 0.7432573 16.550127 12.681639 -6.859598 3.2529953 -8.475902 -0.019701436 -20.178696 -3.6126184 4.308086 -7.281725 -1.1668707 -6.64696 2.8412154 -0.3464791 12.768917 4.495682 2.1050215 8.551535 -6.615223 7.2878075 4.6739593 -0.63338494 -0.07603165 0.06960572 4.244742 -9.822399 7.789411 17.785368 5.7115865 -1.3981535 -5.315295 -1.5094082 4.8397427 11.317675 0.58217204 3.849841 -8.904325 -4.0664845 -2.6480353 11.256528 -1.9685833 6.578644 3.2684064 -12.2330885 -1.0175158 -12.714391 -5.251369 7.0821104 -9.319588 -13.147229 -3.1352656 -1.908511 8.215538 -1.5009146 5.1241918 11.781229 6.9086866 1.3521655 -8.5353775 -0.5042987 10.873678 1.1251789 -15.001219 -9.327889 -4.637558 -10.656995 -8.27353 -1.3951226 12.228336 1.3380723 5.366973 -8.363437 -5.6676393 -1.624137 5.1843243 10.290795 -3.749378 8.022853 5.048535 9.901059 3.552448 -22.312523 -6.950729 -2.2720265 -9.9752035 -10.10242 -1.6774052 5.1080375 -6.458019 -4.4659634 6.604299 5.1451907 10.82391 5.1073775 5.2401714 -2.666134 -0.18804985 10.945001 27.182337 14.765011 3.7986522 -1.9856308 9.449802 5.5042887 -7.5780725 -11.573449 -3.0572388 6.8346043 15.605587 -13.81626 -4.4710984 -6.593886 21.531305 6.520904 2.8945053 -5.3537536 26.8896 -3.9494367 7.3296833 -19.452637 0.6469366 -7.472878 10.392584 8.054133	7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]isovitexin is a C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound, a glycosyloxyflavone and a disaccharide derivative. It derives from an isovitexin.
53356746	4.3651175 17.206821 5.884934 -15.673059 4.021478 -24.859167 -4.340929 12.267625 -5.2217402 7.5795712 12.5514145 -23.624647 -4.357035 2.3065135e-05 -2.093974 -6.6945524 -2.784579 5.5195284 -33.43603 6.4306097 -19.267733 -18.034504 -5.4272637 -29.6174 -12.218309 19.377363 3.937618 18.698025 -11.067534 -15.513685 3.7110379 -10.327172 -1.0742433 18.095945 23.608313 13.489533 -12.281075 32.278606 -7.117637 15.916777 -13.30482 -17.22467 -5.0442863 -5.669187 -23.732752 0.89959663 -5.029886 11.048886 -3.1891155 24.527956 20.767164 7.3096595 15.694246 11.534964 20.44721 -14.21187 4.427726 4.4868927 -2.390141 -8.59044 -1.1774067 -28.423216 8.934337 30.169132 7.8517494 1.436106 1.8931389 -0.51900214 2.3294828 -6.283084 0.14805007 1.0734284 -16.057756 15.162573 -5.234198 -0.11170502 -11.086505 16.146368 2.6514103 5.570332 -19.539629 -10.3469 -0.5266754 15.657721 6.4320207 -5.315098 16.095129 9.524017 30.09286 -11.659862 4.2012186 7.829056 10.254696 -1.1524723 2.795223 0.5983137 8.2985735 1.2659436 9.745385 15.059447 18.078768 11.903857 -18.307135 -4.753157 -10.112861 7.219566 0.49129653 10.041562 7.7767706 20.447205 -15.388382 9.746855 -14.65941 -3.4037185 12.461437 -8.415521 -6.4931617 11.516265 19.137346 23.220182 27.579994 10.809497 -26.526575 -2.2130795 9.717012 -35.5079 23.028158 29.285883 -5.741444 16.520025 24.200663 -7.8380857 -15.318392 16.140524 27.33773 -6.165628 11.589088 2.3325324 36.40494 2.6110349 -17.163471 1.1709288 3.4818223 12.742514 35.014183 -34.156147 -13.118237 29.24943 -22.296734 4.214063 13.30938 1.9245112 -21.592663 8.87582 -9.737537 10.927174 23.538143 26.57488 37.970367 -4.6982527 -26.974277 5.1897326 -17.75206 -15.970846 17.722166 1.4879038 29.667923 18.397156 -13.55363 14.352389 11.469114 27.171072 2.069801 -1.6526706 -7.6985545 -0.6551814 36.533882 19.781057 -27.129713 -29.980495 -4.0788426 2.3887587 -16.311415 4.7376337 16.536982 6.7435904 1.1135429 -3.9671586 14.747213 18.194162 9.130864 29.58622 -3.9621696 -1.5047498 0.019420624 8.5655775 2.8619695 14.6022835 7.906023 1.4546028 -13.034434 -1.6500735 11.88505 12.612538 9.564374 -14.50738 -0.26037976 2.2123141 3.9546645 6.755745 -1.9838688 -3.4338448 5.995091 -15.413444 -3.9243379 5.052298 -17.443367 0.28505164 22.45996 -12.195269 -9.230855 7.636742 -8.270628 14.102725 -37.861633 -2.934529 -15.901425 2.2667613 -12.673257 18.854506 0.5072877 6.433218 -12.363305 -5.435257 1.9344665 -2.6175387 27.640835 0.85863185 -14.537131 -0.52777994 -3.5345502 -7.762081 6.6895437 -6.555085 17.091751 8.502838 2.0098531 -10.281731 -8.636859 13.762394 14.812291 0.5815221 -4.318337 12.08346 5.538984 -1.0291808 10.726244 -23.018589 -16.15868 -2.2165098 1.1706214 -13.556137 -0.48672366 -8.94975 13.221735 -0.6908885 6.973943 -11.101379 21.42885 -9.645607 -7.817696 -7.1901283 -0.7744385 1.2617769 13.876411 30.855776 -10.532018 -15.854147 17.387838 -4.533264 -6.8716383 -5.5678816 -6.132488 -3.5055532 25.985138 2.686836 -0.7150347 -2.8134234 18.456861 12.309506 18.133444 0.08663644 23.20383 -6.3504486 6.145559 -24.3188 6.5277267 -1.3655158 14.922581 13.174392	Ins-1-P-Cer(t20:0/2,3-OH-24:0) is a ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid.
5283469	2.9846642 7.45647 2.7361379 -7.163289 -0.63431394 -5.7175746 -4.7758393 3.931633 -6.254656 5.4918466 8.633834 -6.5948467 2.0991898 -1.6678016 -0.5734563 -3.3902605 2.154354 5.7034774 -11.293346 0.99538165 -3.4814522 -2.7891958 0.39806896 -10.949567 -3.935183 5.248184 1.4224006 9.581744 -5.4659624 -6.175195 1.1348678 -5.90304 -3.4707 5.2249236 10.178904 6.645087 -2.9030714 11.998239 -1.5596938 5.799076 -0.680491 -7.8443847 -1.7393997 -3.1013808 -8.889201 1.5567467 -1.6638682 4.207003 -1.9453926 7.0587583 7.719676 4.884606 6.756777 5.2270513 3.8088868 -6.354475 0.98296845 0.5403296 -0.05077237 -4.220468 -0.69238466 -10.716561 1.2591419 12.74386 4.25446 0.83649707 1.8394233 -1.7433473 4.6999393 -4.0837 1.4709272 -0.6994071 -5.0265903 4.110277 -2.5778415 1.8033712 -3.0597458 8.035036 3.3349762 2.5940192 -6.2536325 -0.563491 1.6422331 8.346412 2.609496 -0.93670756 2.607348 3.3163638 13.159782 -7.259577 2.3525414 4.055467 6.1836705 -1.7501261 -0.16074577 -0.3826468 1.0801791 0.47000492 4.158711 5.1651196 5.258398 2.704501 -5.7988777 -1.9870117 -8.057802 4.561776 -0.1603217 1.8184671 3.6416829 7.778399 -4.500178 2.3307676 -9.858614 -3.3925993 0.7363826 0.5689776 -5.582266 6.028685 6.3315816 8.799445 12.213443 2.5390193 -2.624665 -0.4646272 6.0191507 -16.239264 8.141485 12.623278 -1.9919139 8.748053 10.651309 -6.297588 -4.729356 4.38493 8.918149 -2.98501 2.8035948 2.1723175 13.836674 2.4978287 -6.4050794 0.4068291 0.94216645 4.864592 11.27955 -16.364388 -4.1598616 10.685125 -8.930502 1.0480711 1.6028742 -0.38886964 -9.340528 2.9413345 -3.6003604 3.1631699 4.8191414 10.554316 15.796273 -2.6701598 -11.737561 3.4220068 -3.9757013 -6.7842355 8.634639 0.8348075 6.5036077 8.995293 -5.268715 7.621974 3.6633563 8.741108 -0.50740975 1.5918506 -2.310463 0.9578324 13.823191 5.6188293 -10.19725 -9.88268 0.3858623 1.540039 -5.715255 1.4675734 7.313481 3.5804074 -2.1424365 0.43853515 5.0018063 7.702928 1.9302396 12.757305 -1.1797855 -0.645768 1.4243608 2.9882936 4.365916 6.0949264 4.910415 2.4355307 -3.798908 0.23479709 3.3323224 2.9097853 3.0280201 -6.3352885 0.19148602 -1.811189 1.2450266 0.5755473 -3.6832595 0.8669496 5.634819 -9.223887 0.9891236 -1.7028546 -3.4279172 -4.226275 9.075633 -4.4240074 -3.4943044 8.242156 -5.277464 5.967273 -18.113255 3.155632 -6.4471908 1.146104 -5.5705547 6.0210648 3.367696 2.4823253 -3.0684416 -5.92357 2.3044193 0.18638656 11.575776 -1.147964 -7.357947 -3.3691084 -1.5124233 -2.0245528 3.3208182 -2.9943705 3.6570122 4.1483 -0.48579544 -1.0388108 -3.8161187 10.313505 7.7155876 0.5972503 -1.2334263 1.4839656 3.0678551 -5.2511625 8.19777 -6.5815787 -7.131382 -3.7142015 3.0769355 -6.1004744 -1.3944595 -4.4139247 4.776069 0.756713 3.0977712 -4.990528 8.301502 -3.9278276 -4.220217 -2.7849298 -0.17820752 2.1266067 1.8202522 13.598598 -3.064474 -3.0839362 7.7622895 -3.714279 -6.1407485 2.5360734 -3.2502146 -0.5055669 9.458426 5.1538973 1.5553217 -3.3466864 7.5362434 6.6861563 7.087915 1.7948306 7.740069 -1.7484208 4.445928 -6.060158 3.5353858 0.044966787 3.0922196 4.399257	1-monolinolein is a 1-monoglyceride that has octadecadienoyl (linoleoyl) as the acyl group. It has a role as a plant metabolite and an antiviral agent. It derives from a linoleic acid.
84894	0.66677314 4.9615808 -1.5774102 -1.34882 0.2680348 -3.7717123 -3.6636653 3.3878226 1.9243882 0.8723024 3.0480595 -3.9191232 1.1655791 4.607575 0.42267543 -1.0330584 1.5576003 0.58175707 -8.16648 1.922389 -2.6344693 -1.9154904 -1.4714193 -2.8575354 -2.214859 -1.9635513 -0.96871454 3.3342273 -1.4248028 -3.7208278 0.5696852 -1.3585669 1.4360228 3.8742223 3.5106492 2.7551723 0.32773545 2.8744242 1.3092871 -0.5167094 -0.35123545 1.3827682 -1.1111605 -3.697489 -2.6091578 -0.98538584 0.9202398 0.989539 0.64221185 1.3349608 3.6662495 -1.0890775 0.43208858 3.4867234 0.4672029 -2.8347006 0.82823026 -3.6625938 -2.4910836 -1.3705454 -1.566497 0.1815866 0.60534626 2.5328412 -1.6476297 1.6627821 0.39601904 2.3787808 0.5403138 2.212711 -0.1427337 0.51464236 -3.5417478 -1.0311955 -1.579832 0.44188625 -3.8619275 3.9809587 3.6528144 4.400638 -1.3128816 -2.9476202 1.4644796 3.4169765 -1.0980822 0.15265387 1.1293477 1.4086453 4.062102 -3.0054593 -2.028591 -0.46830428 0.18577026 1.5242097 -0.96494406 0.8920524 2.1037052 -0.91560537 -0.72256786 -0.11265681 -0.99341404 -0.92629147 -3.0655994 -0.79716563 1.7241222 -0.9406712 2.5596945 -2.1479104 -0.5414556 2.4153767 -1.8348993 -1.9325753 -2.5872378 -1.3283148 4.2308345 0.047013134 1.7303137 1.4747939 3.10074 3.0093727 2.8508468 -1.6954033 -5.885948 -1.9995812 3.7562299 -2.6774364 6.1009483 1.4024051 1.9319588 3.1148586 4.0716257 0.16864167 -5.3801584 4.1535077 6.232284 1.9106054 0.758528 -0.23876302 4.6273837 5.9280524 0.8476798 -2.1020305 -1.2573485 2.6888223 4.9256177 -3.195099 -1.5848268 4.0467706 -4.3560514 0.6362077 3.0357752 1.2200558 -7.799646 0.12710685 -1.0181643 -0.16084462 4.9310784 1.4405737 2.8777528 -4.271786 -2.1274154 -0.16853815 -5.164114 -1.9085413 2.3321352 -4.6780934 6.672365 3.6268425 -2.9879594 -0.41401684 0.39685217 0.021788627 3.536836 -1.4892786 1.6038435 -1.391925 3.7084658 1.541884 0.40288907 0.0036821365 1.0781181 -1.216072 -1.2801332 -1.2375956 4.1670885 -1.8490493 -2.7386596 1.855715 0.49509478 -1.0222113 5.4652843 2.1861339 -0.1792832 -1.4083533 -2.6112378 -0.53398263 0.71437204 -1.1002007 -0.9740216 -1.023412 -0.44800374 -3.6655502 1.5432397 3.1146674 0.30749422 2.4108157 1.7812064 -1.4097166 3.7651892 2.9164634 -0.026928872 3.2065418 2.6322346 2.8477783 3.3529108 2.6281223 -0.19319011 1.8550177 0.32367235 -0.38534802 -0.18111202 -5.2410007 -4.270012 0.19189027 -5.819363 -1.383131 1.1973591 -2.9304783 0.5436021 -3.3729954 -0.24875505 3.8401303 -1.0316666 -1.5357445 -0.52934074 2.1799653 2.6951463 -0.57435155 1.8611368 0.13905887 1.6311166 -2.9706857 -1.2487969 0.44938523 0.072623335 -1.9327743 3.5811732 0.10380254 -0.16404782 1.0031712 3.7113833 0.7347358 1.3789709 -0.47241157 -1.5209874 1.2999947 1.0969988 -4.297169 0.6622888 -2.3817494 -0.3078712 -1.7225204 -3.8143282 0.76377535 -1.54878 -0.30317688 -0.42028648 0.49253988 1.1145817 0.66843385 1.4654744 0.5494368 1.8457059 2.7613328 4.0297775 -1.5616257 1.6292387 -0.6752533 0.37048006 -1.1948079 -2.1476307 -2.5951307 -1.4500363 2.1839328 2.4908633 -1.9426961 1.2426907 -1.4627652 0.9250794 -1.7525123 2.37418 0.28131366 4.0043187 -2.0261416 0.69222593 -3.1947577 0.44595793 0.33607864 -0.977943 2.4433393	Ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate is an aminopyrimidine that is 2-amino-4-hydroxypyrimidine in which the hydrogen at position 5 is substituted by an ethoxycarbonyl group. It is a pyrimidinecarboxylate ester, an aminopyrimidine, a hydroxypyrimidine and an ethyl ester.
71464478	-0.5599925 1.7900801 0.1662369 -4.019268 0.1705288 -7.0015955 -0.27959704 0.94689757 -2.391221 0.9694345 4.3840885 -5.566097 0.67244136 2.461283 -0.65401244 -2.1655552 -2.1998575 -0.6760595 -8.710729 2.9683769 -3.9813554 -5.958398 -0.8217506 -3.9313185 -3.4064035 1.9032915 0.5224203 6.600133 -1.5766798 -6.4679265 -0.87373686 -5.033532 -1.6785021 3.285111 3.6697354 4.3558497 -1.8636974 7.158575 1.2139947 6.5563517 -3.55354 -0.58347726 -1.9875933 -1.2312653 -7.0287714 0.5966579 2.1920457 -0.5549658 -0.36584285 1.9335246 5.651763 0.24042127 3.0606685 0.30524185 5.5887346 -1.383104 2.4317982 0.3906268 -1.4107755 -2.5661957 0.08884615 -4.919951 2.8976488 4.9586625 -3.1182728 3.5556498 3.5360746 1.0505639 2.6360948 -2.131329 0.59825563 4.4631066 -5.298086 0.9998674 -1.85801 -0.13250238 -5.9950147 1.1412994 0.50936157 5.8440304 -3.502831 -1.2869548 -1.9872588 3.7478178 2.2645485 -3.6769507 0.1290228 3.1604843 4.5323825 0.67922866 -3.0770614 0.2453433 1.1926317 1.9008452 -2.769573 3.385505 2.5592396 0.3340491 -1.1716805 0.30917397 2.4454367 -0.90064806 -1.3145844 -2.2910013 -5.510367 -1.220202 -3.18589 -3.5071251 0.5036969 5.1353836 -3.6907525 -2.8238294 -6.3594494 -0.15058568 2.4132345 3.557649 1.1284235 3.2571363 1.758347 2.2541964 4.1477847 -0.9546413 -2.3143811 -0.94093865 0.090012975 -9.269686 8.740565 9.156089 -0.9576769 2.3279016 5.2809744 -1.4396671 -5.2180753 2.25843 3.212764 1.7814538 0.10935448 0.24990739 10.016026 0.47060004 -3.3642857 0.62866634 -0.4932247 2.7689471 7.895589 -7.4706016 0.16610692 3.8665154 -2.197547 0.24032913 0.885578 -1.1103693 -8.961018 1.452678 -0.2065204 2.010784 3.0890625 3.744638 6.914642 -1.3883605 -5.149186 4.3446903 -1.0206785 -5.537287 0.9445809 -4.915423 4.752888 5.691718 -2.303826 3.0436037 2.2944717 6.2013183 1.4422185 4.767947 0.05632001 -0.72821367 9.796521 4.487818 -4.9120398 -7.327889 4.1368837 -0.10309729 -4.8881855 -2.3252547 3.4571457 1.3152852 -7.4131308 3.4526186 1.6969637 4.065561 8.065067 8.603423 1.9589355 -3.46897 -0.90406084 -1.0538343 2.6859975 3.64347 1.3073314 -0.51286125 -4.6088896 -0.46472773 1.3718193 2.322851 1.2184142 0.02601768 3.2752905 0.014904782 4.405381 3.1349409 -0.77213144 -1.1981239 -0.8302671 -1.0154432 0.304653 1.787293 -3.2972436 0.026189879 5.3551464 0.047973126 -0.6300303 3.9771833 -3.659438 1.9096873 -7.5880837 -1.1659498 -3.0241494 2.9131315 -2.45603 2.3659189 5.1256113 4.4341383 -4.2231684 -4.3307495 4.607248 1.129529 4.6134996 -1.2970428 -3.7441387 -0.6042495 -0.37785462 2.4153893 0.7744913 -1.259824 1.9709462 -2.4960108 -1.7380779 1.1431022 -2.987799 -0.5349608 3.423091 4.398185 -1.1053383 1.3893882 -0.92769253 0.37166613 3.7006097 -0.9584262 0.1250908 -0.74339134 2.812352 -4.192255 0.092588365 -2.5539925 3.3297303 2.6462688 1.7417798 -1.7161822 3.8033965 -2.3125842 -2.4619992 -0.26392683 4.3237076 5.686692 4.7720456 1.080902 0.28430814 -1.8038512 -1.4032906 -4.5199966 -3.6402798 -0.27067727 -0.8836277 1.5395286 3.4885025 1.1002128 2.9620981 -1.9505278 1.1245503 -1.5096657 8.513431 1.5175817 4.1379523 -5.18638 -0.16966835 -7.9350533 -3.0342884 2.7102666 4.060348 3.3273335	O-methylmalonylcarnitine is an O-acylcarnitine having methylmalonyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine. It is a conjugate acid of an O-methylmalonylcarnitine(1-).
25749227	0.2443319 10.005572 -2.5407538 -6.475813 2.114609 -4.118478 -12.927747 5.074314 -6.454513 4.7393413 8.847742 -10.635424 2.4071436 11.737138 3.6911538 -5.327517 2.9635673 3.271592 -12.21527 4.9166126 -6.4889865 -0.9685646 -2.4741602 -10.589985 -2.9473357 1.2476158 -2.6575837 8.209137 -4.123256 -6.7437534 -1.3029591 0.8524114 3.5274866 5.941718 2.8490791 6.238362 2.710617 3.5361512 2.2304156 -1.0615624 -3.0688288 -2.2358837 1.9382061 -4.7372527 -4.879249 -2.16596 10.698778 -6.2617664 -0.9642591 3.0520287 8.27366 0.5205654 4.756801 6.129183 -1.4246312 0.29451728 -2.7908254 -7.699345 -7.0505366 -1.143453 -2.502148 -4.331129 -0.50427425 6.72138 -0.28861892 1.6848946 -2.7546127 0.3194792 -3.5188682 6.079575 0.74731326 1.2893411 -4.161025 -0.98710275 -3.5318933 0.2628934 -3.6150892 9.766165 8.905988 8.4981785 1.25045 -4.375664 4.942473 3.084552 -3.097747 0.9483431 4.1102743 -0.42528757 11.697624 -6.513169 -3.163788 -7.1975684 1.5162894 -2.5763195 1.2484614 2.4773078 -0.78339064 -0.4035612 -4.53025 3.7966049 -0.06251803 -4.1157055 -7.6147275 -3.2161186 3.6675854 2.1838474 3.528906 -0.6244838 0.022387762 6.0577035 -2.7426486 -3.1566494 -8.130993 -7.106343 8.040524 -5.4647465 4.0949793 3.0076728 4.1017213 9.335998 4.941433 -2.1488767 -9.968203 -0.6207275 9.365338 -7.310793 8.987442 7.2525654 1.8306407 3.0534627 8.717998 -1.586312 -11.563965 3.8948364 12.528842 4.65543 -0.5156731 -4.786539 8.026474 6.6642795 -4.3077645 0.6850352 -0.15756811 5.680896 11.050036 -10.540627 -5.904166 6.418652 -10.7303 3.7778358 12.166076 -5.365501 -15.019059 2.2427278 -4.69568 -1.2901324 6.0498385 4.9092546 2.426501 -10.084554 -1.2313945 -0.21011347 -9.05399 -3.4741845 7.550962 -6.1566715 14.895559 4.822175 -0.9665872 0.55113804 0.26393858 -2.5432901 9.138444 -2.280953 3.8768752 -4.225693 6.9802284 -1.2556416 -6.6608977 0.1422278 8.321251 -2.121988 -4.8543396 -3.5362928 7.5629716 -0.034215417 -7.6169543 7.031117 -1.4130465 -0.1844343 12.559626 0.7352279 -3.1080887 -3.5503824 -5.300291 -2.3759565 -0.23819119 -2.1048384 2.130091 -1.0343618 4.0150585 -11.813635 1.4398152 3.4651341 -0.21633711 2.35283 -0.34340134 -3.6774442 9.016673 3.0650983 -2.5365021 12.75509 9.266569 5.4110756 7.5645165 4.0301647 -2.785397 5.868563 -0.86032593 -2.3886335 3.2624493 -16.424725 -8.152025 -1.5561666 -13.237317 1.0789998 9.832516 -10.033155 3.1413512 -5.7324557 0.5820346 9.605364 3.2783008 -5.586004 -0.97667795 1.4406282 1.0664823 1.9487145 3.4050038 2.2534096 0.71825886 -11.219234 -6.0780334 0.87176967 -0.33244693 -4.0380483 8.415478 0.9422256 -5.6818933 2.4936314 4.011819 5.8091807 8.104258 -1.5028144 -3.8772166 -1.9412569 6.3440247 -7.029712 -0.6982947 -11.721491 -0.37780038 -3.8249733 -9.873715 5.553538 -6.359122 -0.7354375 -2.5315206 0.6053599 2.607236 5.964357 0.20981768 -0.34713787 2.5948482 10.172828 14.827839 -5.8146453 4.1299024 4.289339 -0.31207204 -2.4171665 -7.3401375 -9.211532 -4.963807 7.4894485 6.026784 -1.6109184 4.8016267 -2.0220973 5.105364 -1.2767645 2.7146356 3.4823008 8.014139 -4.381786 5.7611914 -5.190041 4.158124 4.5919166 -0.1671251 4.749474	Losartan(1-) is an organic anion that is the conjugate base of losartan, obtained from the deprotonation of the tetrazole NH group. Major species at pH 7.3. It is a conjugate base of a losartan.
90658772	11.928769 24.126297 2.253758 -7.6297545 1.7687439 -29.63153 -10.075287 13.4910555 7.3106666 21.33992 22.373087 -18.701275 -3.3069608 18.488625 8.903937 -9.484235 12.660529 -3.599391 -37.221687 17.939312 -28.898546 -25.481228 -25.927004 -13.6962185 -23.323315 8.828139 3.4445632 28.984344 -7.1592865 -19.94598 -1.2081497 -0.45207 0.5938102 19.454758 25.679272 7.7974234 2.7658203 19.68526 -4.91824 4.5368958 -16.73215 2.6584458 5.966367 -10.040243 -15.561418 -2.7373338 12.458784 -4.163831 -6.570225 10.629878 27.329603 -5.334209 17.62346 8.433348 19.339039 1.1503475 4.38854 1.7259578 -11.283936 -10.891047 12.433261 -15.889411 4.9076 16.932093 -6.6392756 -2.55205 11.361959 7.454982 6.069781 -0.43258455 -4.757602 9.240377 -23.178202 5.297181 2.9849129 -4.1599073 -19.115553 13.35514 9.868787 10.55322 -8.746937 -12.547402 -2.9337034 12.915247 4.5383897 -10.225276 16.82354 4.7813377 25.191969 -12.042472 -0.3169207 -4.21896 2.4346948 4.370585 -10.738492 7.6299353 13.249922 -0.81316185 -0.16188931 0.4701028 7.1214995 -1.0374501 -17.494934 -0.96246153 4.44166 -1.8244836 -5.768199 -10.389789 0.7552291 27.309113 -26.592451 -5.4425144 -6.6973615 -1.2076095 21.526468 -3.2457876 -2.7549138 -2.4357078 17.556828 16.816566 20.285902 -1.5445963 -27.967289 -3.3586342 18.183811 -29.536102 35.27718 18.939837 -5.9032445 26.857275 16.443684 2.5805578 -23.815979 16.887981 29.22146 5.4561543 13.085496 2.9319093 29.315287 20.696308 -5.1252704 -5.822551 3.7330308 20.11712 25.363316 -23.436918 -8.004927 26.652609 -22.838062 1.7271928 11.606512 -3.050161 -27.15171 2.1954088 -1.0017779 1.5636113 21.69768 20.941933 22.48495 -12.688305 -14.766257 4.6281056 -25.37453 -13.881941 -0.82435197 -15.469754 31.94157 10.510717 -23.02799 -4.7921324 4.503739 13.393526 12.676238 -5.937332 1.0702881 -11.765902 20.902582 16.23654 -0.42282695 -2.1453538 1.0429531 6.928834 -13.3959255 -5.447847 15.495818 0.34834468 -6.7849717 0.12053943 5.9931483 2.3224664 20.64715 16.267843 7.5360293 -8.833194 -6.399331 4.5030913 9.926492 -3.2703319 -2.429215 0.17819846 -6.074015 -12.999835 15.490491 22.487762 6.08466 11.593117 6.105791 -3.700069 15.053103 18.00459 1.5460887 3.0010238 -4.5217133 0.20766649 1.9606547 12.507628 -4.136278 4.530296 9.186378 0.68419445 3.2196212 -17.125431 -11.273671 6.066065 -13.516498 -17.067139 -3.7626245 0.16622792 1.642879 1.2266771 -1.5000274 14.59651 0.00579527 -8.670048 4.5396748 4.695306 19.3439 -4.569113 -0.12840247 -12.723196 2.4831166 -1.024218 -5.613111 -3.7263956 5.938009 -4.0388107 3.340705 -1.141805 -5.6908045 -7.0699477 15.833651 9.053198 4.347349 2.3732872 -4.25285 14.821267 8.7461 -19.505379 -0.9765024 -1.2325981 -6.441085 -4.779402 -7.455409 -0.96800303 0.37370655 -8.21021 5.9490466 1.27617 12.190848 -6.464662 -0.19505072 5.46743 8.404285 5.2541523 30.458254 -0.2943425 -0.00865671 -13.076167 -1.5111591 -3.5706613 -4.7026806 -11.645376 -8.2815075 4.307344 14.314079 -15.176082 -10.892801 -6.9966617 14.196154 -2.2028353 16.537037 -0.27486625 24.236223 -7.314722 0.22732615 -23.269632 -1.3682718 6.2623096 5.711395 11.216164	3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-) is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA.
6971040	-1.2228141 4.9306684 0.87703454 -2.6418214 -2.8941972 -6.307939 -1.8369012 1.1465235 -0.87129647 0.5546117 3.011012 -4.8137426 -1.5801923 1.3454479 -0.39757007 0.44155872 -0.58548707 -1.1750249 -7.6466146 3.241066 -4.1844664 -4.507909 -1.3733356 -3.7743518 -2.0595055 1.6646813 1.4034932 2.0122035 -1.3542705 -4.3245845 0.63226676 -2.8874812 -0.7532154 3.191763 3.228784 3.5886278 -1.5827721 3.2413127 -1.7833035 2.9160538 -2.9827635 -0.11468096 -1.2215352 -1.2684501 -2.5075948 1.2931879 0.013435762 2.6130638 -1.955974 4.515504 3.2343397 1.3304386 0.9548024 1.5197154 2.7407644 0.6017487 1.6181777 2.7659411 -0.7243961 -1.7204711 -0.15288334 -4.0852547 3.409523 3.9527566 -1.8808738 0.38780782 3.206308 0.66602457 -1.4904637 0.80954003 1.4097083 3.7623281 -2.299854 0.22190899 -2.4664102 -0.84743875 -2.6525161 1.2542471 0.5409198 2.3419368 -2.9615545 -2.8156912 0.087996975 1.8489063 1.9098914 -3.6918871 1.6619442 2.989832 4.709061 0.45623833 -0.3116204 -2.8434796 -0.38004294 1.70567 1.453602 3.3488417 0.15958844 0.74779975 -2.6227427 0.23566628 2.8480039 -0.023871444 -3.2696748 -3.5510178 0.60985184 -2.5040872 -3.5602908 4.1756783 -0.40779564 0.26612282 -1.153582 -3.0774593 -2.1246886 -0.90019274 2.0256076 -1.6206727 -2.0602577 2.5566134 1.8926876 2.7558794 1.1549911 2.0802083 -4.45881 -0.6069602 0.6259744 -1.4147861 3.4626498 5.447471 -2.5578156 0.49783826 2.1181145 2.5166879 -3.4940665 2.0354257 4.8949566 -0.90769297 -1.2580945 -0.44740427 7.35271 -0.10624513 -2.507106 -0.30289304 0.25239426 2.9341738 5.902478 -5.6896467 -1.2662187 2.369949 -0.8769753 1.0865122 0.7956615 -0.13068773 -5.359021 1.3967819 1.5936408 1.5240513 4.262009 2.9973109 4.0371943 -1.1697415 -3.420313 0.13472882 -0.84345144 -2.3337624 0.9265468 -0.43591556 6.5784187 -0.20686552 -1.004941 2.0679927 -0.08988987 3.8822284 2.082097 -1.4821028 -2.364141 0.9372287 6.7375093 5.5577197 -2.902371 -4.7726808 -1.0378147 -1.8903437 -5.1120896 2.084658 2.0392013 0.3066866 -0.023824178 -0.29978943 2.8764622 1.8496128 2.7349906 3.6067631 1.2907861 -1.369616 0.87904906 1.820402 2.0916033 1.3746536 -0.2525809 -1.4898074 -0.7166828 1.7240596 2.0505583 1.7407023 2.2724445 -0.786785 -0.5227614 0.0498207 2.056812 1.0453092 3.5343363 -0.5770482 -0.42303684 1.110834 0.21244146 1.9542484 -2.797826 0.099146076 3.7599044 -1.8925288 -1.176891 1.0107784 -0.17456034 3.1970003 -4.41641 -0.5940515 -2.2751198 2.8977244 -2.6966038 2.842691 0.94974554 2.1318207 -1.5818125 0.29496652 1.9223812 -2.740534 1.2106656 0.2593096 -3.4717185 -2.091168 -0.55397046 -0.44664168 0.8450685 -0.6631465 4.569118 0.0069696754 -2.1948524 -1.0897619 -1.5271323 1.4104337 3.7067497 1.8924307 -0.79482937 3.18428 0.07004517 -1.5131282 1.84242 -2.0022686 -0.6535223 2.1781096 1.051199 -2.852239 0.018160053 -0.6909924 -0.21962631 0.9269962 2.8260415 -0.13758159 3.3682835 -3.3721642 1.6342078 -0.28190282 -2.5959728 0.5345032 5.2681127 4.539951 -1.2625244 -2.932722 -0.0068237484 0.14140683 -1.2524846 0.667912 1.0795074 1.1125214 5.468199 -1.2075645 -1.4036238 0.93309265 3.7935526 1.6615916 3.1169941 -1.8524671 5.0037107 -4.965308 -1.3141136 -4.844923 -2.3024194 -0.022798967 3.4505777 2.0378654	L-ribonic acid is a ribonic acid having L-configuration. It has a role as a bacterial metabolite. It is an enantiomer of a D-ribonic acid.
25244473	13.429029 36.13129 16.629673 -33.519432 2.487668 -54.007668 -8.427373 27.27701 -4.2049446 20.33941 27.733242 -39.893333 -9.752442 -8.285503 -4.6773944 -20.196115 3.2990139 11.379747 -68.98785 20.794254 -39.39611 -47.13646 -18.867899 -57.047295 -24.381628 31.473083 10.75959 45.373947 -23.920437 -34.183414 7.12585 -32.042347 -6.757558 37.81574 51.658974 22.96599 -24.236706 72.29858 -10.062324 31.218853 -33.753674 -19.709938 1.1248057 -12.230537 -47.858135 -2.689522 -9.975313 21.639557 -12.260371 51.765583 48.574463 8.518415 36.79246 25.859499 39.88431 -24.012117 6.689231 10.952313 -10.292126 -15.811807 7.091651 -55.035957 10.287773 64.86758 14.17328 3.2180996 12.645139 -1.9822195 19.759134 -16.89185 -2.5498362 2.922691 -43.238678 29.004154 -10.168941 -3.4031687 -32.182255 39.462933 5.951441 15.947155 -46.408752 -24.911163 -6.8043 27.986948 19.56984 -13.265239 30.524849 22.340944 62.58992 -22.554937 9.026162 24.045988 15.958154 4.0799274 -5.836933 0.8074006 27.106102 -3.6423612 17.88964 17.759323 40.02677 16.170444 -42.119595 -10.964284 -25.422356 20.70258 0.3710556 0.67002004 13.161288 51.414104 -34.64256 21.94486 -27.09019 -3.0252547 34.781216 -11.040132 -13.128133 20.251724 43.513367 40.83155 56.778286 16.019665 -53.345848 -11.500339 27.697735 -81.432045 55.26178 62.412273 -10.002134 37.37851 47.571934 -14.799521 -44.972374 45.941315 62.46142 -6.44797 25.51153 7.182397 81.0313 17.919035 -33.036877 -0.035491705 -0.38761324 29.784494 75.97356 -75.09454 -23.169693 68.13963 -41.774055 9.703863 21.360905 12.334939 -46.407177 10.377412 -14.412832 25.858053 56.612694 60.81524 82.9224 -9.777375 -66.45163 7.413658 -40.357635 -31.494629 32.084427 -9.720554 68.75857 42.494354 -45.146397 28.650064 29.501259 53.32401 9.413788 -0.33577257 -16.658863 -1.8443902 79.994415 46.315823 -45.513084 -56.404396 -6.28506 6.226711 -37.782623 10.32499 29.916061 13.779401 -9.447954 -2.218245 33.544754 36.300194 25.088682 65.51449 -3.6377392 7.197885 -5.176189 13.52393 17.749783 27.67303 18.48101 7.339152 -34.628468 -7.46882 26.766867 40.124344 20.45128 -26.593485 8.866338 1.601453 8.069615 25.697193 -8.86639 -11.227174 6.1086874 -35.410255 -6.5252995 6.928835 -33.62534 -10.625075 46.356506 -16.327942 -15.394236 22.767406 -25.551369 38.500797 -83.10015 -8.584502 -32.44055 13.012978 -24.912472 35.705578 4.021599 18.452818 -18.890463 -22.859684 10.002776 2.7282355 64.616264 -1.2630519 -38.90118 -10.625735 0.203086 -10.159131 11.060004 -16.158478 34.541504 8.66049 7.869545 -16.396734 -22.216536 20.899559 34.8295 3.4828825 -14.272527 14.2016325 10.588275 4.004019 26.63551 -49.90848 -28.77538 -9.067358 -1.8352566 -31.444515 6.867356 -20.484041 31.47072 -6.996093 8.294302 -16.779846 46.82452 -20.639614 -13.671398 -9.227593 9.972149 10.302469 34.678955 58.040462 -17.645626 -34.51451 32.728027 -6.154339 -18.839771 -9.721582 -12.921857 -4.8918324 46.728027 0.64261806 -1.0452476 -14.53882 35.44283 15.153297 48.820248 -3.9878685 56.050297 -10.743822 15.699108 -63.204597 10.813354 -7.597467 30.884533 34.19981	(Kdo)2-lipid A(6-) (E. coli) is a carbohydrate acid derivative anion that is the hexa-anion of Kdo2-lipid A arising from deprotonation of both the carboxyl and phosphate functions. It is a carbohydrate acid derivative anion, a dicarboxylic acid dianion and an anionic phospholipid. It is a conjugate base of a (Kdo)2-lipid A (E. coli).
132274109	12.164034 29.24865 -17.58701 -22.771763 -16.299252 -2.6544158 -31.936905 12.644245 -9.349174 15.053124 21.348494 -34.902897 14.681841 66.36981 12.4515705 -24.036022 30.956074 -2.74124 -33.880722 11.627769 -12.715727 -13.009171 -2.822669 -31.334639 -19.264206 8.205362 -1.6431539 32.24695 -17.017508 -10.314666 -11.856031 9.676295 10.837433 25.592129 9.887927 16.08318 4.0775623 22.067652 0.9461667 3.4777384 2.4723783 -11.7960205 -2.055614 -28.80597 -7.1118145 -11.886165 16.738207 -22.824318 0.8119589 13.381236 19.947887 -4.4365907 18.683828 34.010372 11.811784 16.979563 -1.103565 -12.935733 -9.328926 4.456736 7.859928 -15.857156 -19.493368 20.776747 -4.8685265 -5.6724105 -0.12826854 17.373283 3.8880801 -1.9018762 21.809694 6.9707594 -31.082031 -11.273845 -11.452492 -3.0949636 -20.545025 27.005419 38.75157 27.917114 6.8447685 -19.341347 10.101971 11.956737 4.1378403 3.4085646 -6.599862 4.171943 18.33933 -21.05876 -28.768904 -3.207853 11.816 -7.870377 -3.3291118 10.229889 8.391378 4.5918784 -9.201144 14.411751 8.936896 -46.423443 -30.748575 -16.954752 -7.4102354 8.123918 12.036164 -13.045982 12.63654 1.4155356 -11.460104 4.6610336 -33.170723 -17.014042 5.2515483 -13.458547 5.4229755 -11.089734 10.833164 30.758766 31.814556 -12.7327 -15.553625 -12.380001 18.880405 -29.646984 29.003294 2.9498396 -12.647585 12.241283 18.958668 -24.584013 -28.41628 -13.903523 40.23993 13.654082 3.4205928 -0.5711115 35.514492 22.29471 -26.492947 -9.73513 -14.483378 22.771358 18.773344 -32.124443 -9.727949 5.586873 -34.285748 12.523945 9.2134495 -13.32871 -67.08175 8.664125 -9.421391 -6.0884085 12.1142 27.699461 15.879333 -29.332136 -7.4011846 16.759567 -6.479454 -18.981733 18.786184 -2.87978 10.847335 16.777765 13.390805 4.8983626 -8.072671 -1.6163161 13.090971 -7.0111775 8.832559 -12.014269 25.890684 7.4057107 2.937669 13.022044 23.896807 -6.0041494 -15.718895 -17.623262 27.007015 -16.405548 -44.094093 20.744757 13.363862 10.1031475 44.462906 16.102549 -5.646898 -12.795152 -11.55973 -0.3828194 6.5751333 -17.919348 9.735154 -9.498213 -7.1734934 -17.528536 11.391473 10.575484 -22.499264 -4.2487354 -8.101468 -16.372562 26.409798 6.4101453 -3.7964025 43.359898 20.730171 4.7064533 29.099058 -1.0246952 1.8171054 5.889515 5.771786 0.124620125 6.209698 -27.097193 -25.363283 5.6854234 -39.62813 -1.8154345 31.388325 -26.90543 9.469064 -21.791525 5.072565 23.81724 15.35358 -44.860558 12.881613 5.187049 20.676052 -0.027622074 15.735886 -1.4610088 13.796282 -13.324139 -13.875612 -9.03863 -4.112099 -10.552156 14.051346 7.5932355 -4.3242455 2.1464434 13.488043 18.656364 7.1253095 7.1034937 -5.758945 4.027153 33.752567 -12.808672 -0.43323225 -38.983944 5.099753 -19.96308 -22.86438 13.256651 -26.879236 23.61454 4.9294543 -2.7000902 -4.8443365 8.803007 -13.612517 14.596895 30.707455 28.854097 13.600571 -15.996149 14.825819 26.223764 2.476253 -18.880905 -35.96598 -11.686281 -18.324184 8.417983 13.405959 -7.5869923 4.744048 -8.450577 21.85237 -16.578016 7.297205 7.415494 26.866747 -9.668722 6.4740396 -15.667047 10.642004 16.897491 1.4954948 13.238792	Beta-hematin is a dimer of hematin in which an iron-oxygen bond links the central iron of one hematin to the oxygen of one of the carboxylates of the adjacent hematin.
23427919	14.867428 19.858229 -5.954869 3.7860942 -5.75518 -29.02699 -26.823086 1.5907123 16.751717 20.991613 2.496451 -1.1360409 -14.491404 32.669632 10.733557 1.2325139 21.917744 -3.1853697 -41.6195 19.460316 -14.514059 -35.726665 -36.843143 -0.51775575 -28.556458 10.339521 -4.289849 23.484325 4.6153016 -14.795372 11.174206 -7.1657314 8.449628 21.506466 44.41679 -12.455707 -0.8540954 19.548744 -10.3356495 -13.438262 -22.682018 15.697941 25.31047 1.619251 -3.0855796 -20.980438 5.470038 -5.260584 -4.9794846 25.616667 20.307293 -22.014116 26.70418 -6.8526864 21.79461 9.8198595 -8.1499195 14.601601 -11.1153145 2.1291528 24.624302 -18.467743 -11.437201 38.194504 -10.39377 -9.041492 7.8826146 21.106384 6.0516796 -22.51981 -8.824005 12.076972 -13.270935 5.708512 14.929523 -5.5174546 -14.6521015 23.666742 1.5445141 11.004348 -25.386517 -5.8794856 9.154804 15.026101 3.9044046 -18.824461 19.683525 -15.469702 25.344881 -11.875561 1.9461898 1.3696284 -3.700884 3.8999827 -15.687173 0.45351297 2.171109 -3.2898955 -4.5408816 -17.59281 11.137955 -14.804678 -26.999979 -3.3318498 32.117363 16.932041 -1.2187102 -16.263952 -10.725056 6.737637 -7.5233965 5.9116483 15.02812 -0.8827867 35.039158 -21.379053 -8.43573 3.0960195 34.47706 11.688413 10.045099 5.965671 -18.912006 -6.9518085 27.287724 -46.864227 40.6273 8.367329 -24.161144 21.67461 0.34450185 16.022902 -30.284729 26.961336 46.747112 6.34998 13.490865 7.5657477 11.605583 27.600864 5.053645 -5.150287 6.762487 11.681584 15.132083 -2.4767232 -14.345834 28.761963 -29.149137 1.9312897 7.9839725 -0.22792633 -18.322224 4.2435484 4.425443 0.009503061 28.302553 18.29175 20.41562 -12.873475 -34.677525 -1.7108963 -18.686178 -7.2244678 -6.4722276 -5.41549 42.510925 20.971025 -28.446455 -11.508237 4.236703 14.343079 8.819678 -0.14385027 -8.525918 -0.6024016 4.7837887 20.890364 1.6682627 14.501448 -18.908617 12.039566 -23.911076 -3.2679079 10.914361 -8.7618685 -2.6220145 -13.0723915 7.0447264 -1.3565221 21.011856 4.987924 -2.854609 4.98629 4.4708176 9.259949 9.800281 -2.4037697 9.746027 12.796723 11.884546 -3.346118 10.424789 31.660503 19.591015 2.6830308 5.4366474 -12.617567 2.5862093 12.788552 8.461488 -10.409864 -17.84916 -19.602304 -10.699147 14.969682 7.8538923 -7.335873 1.2107556 -18.77148 7.0591865 -22.889107 -2.877821 4.569659 -7.0480747 -21.794218 -25.329767 -7.824785 6.45581 9.352035 2.7728379 -3.4196315 21.53748 6.885097 2.8646328 8.408317 20.57068 4.751185 -19.596521 -22.268385 -11.187199 -19.329712 -22.117764 4.058715 5.2729406 -2.967415 8.18622 -6.3713202 -15.471209 -28.151213 20.305824 10.57045 -3.6931338 11.518456 17.68586 24.858171 16.558405 -26.934753 -14.9943495 1.13672 -30.356752 5.633256 -9.34394 -1.3276821 -15.03222 -19.215445 5.7118506 -10.475962 20.077255 8.1005745 -1.8454986 -1.5503285 -1.167764 1.9133215 35.197876 7.9817257 8.254166 -4.035933 -8.153458 5.046056 -15.106566 -11.033765 0.27907455 13.949461 5.651388 -25.14822 -38.297188 -13.123652 18.410326 7.1463647 1.7058669 -8.775006 43.827797 -2.0007677 -0.7469015 -38.119717 7.8743415 -15.57974 -2.0659366 14.945187	Ciguatoxin CTX3C is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused tetrahydrofuran. It has a role as a metabolite.
104807	-0.56292945 1.2677047 0.4245078 -1.0636055 3.4576232 -2.2271888 -0.63792574 2.695826 -1.8027786 2.452665 0.9988225 -2.314793 0.10581122 -1.5496963 -0.9884274 -1.1633636 -0.31462085 -0.092355505 -3.711157 1.6284978 -3.2436244 -2.0051417 -3.6066842 -4.928103 -0.40827984 3.8923647 0.96765536 2.136258 -1.4232303 -2.1618476 -0.46368256 -1.3560368 0.059167974 2.6405683 1.2882237 1.2243676 -1.8149519 4.7391257 -1.1183523 2.9048655 -1.3321843 -2.9312544 -1.3627455 0.5702307 -3.7147338 0.14841193 -0.58916026 1.5920377 -1.0689632 2.6677024 -0.20302668 1.0917691 0.6716066 1.7028055 0.9707997 -1.8829032 2.1349895 0.6457215 0.006156263 -2.4842198 -0.34871256 -0.17999887 3.8332658 1.9193561 0.075641066 -0.33804047 0.39243644 0.6836553 -0.61257577 0.27383873 0.3957229 1.1987132 -2.7326298 0.6334476 -0.436155 -0.5866677 -0.72423726 0.669143 1.0120791 1.218581 -2.5249355 -1.3625114 -1.9722362 2.6975002 0.93167585 -0.48360658 0.5360826 1.5902807 3.2798889 -0.5323099 -0.7189371 2.222708 -0.55375063 1.2588818 -1.0211334 -0.69059694 -0.31826386 -1.2297835 1.3475424 3.2514737 1.4364305 2.8448646 -0.8844941 0.42259496 -0.912472 -0.21542768 1.6379013 0.90606123 1.3673034 3.6440477 -1.6077658 -0.015277214 -2.944 -0.3071445 1.4617499 -1.686154 0.62685424 0.12011998 -0.21533667 3.3530002 2.7207565 0.73482645 -3.2453413 0.39944953 -0.39822716 -3.485046 2.4483902 1.389067 0.81605816 3.205599 3.9882593 -2.1286447 -0.8532786 2.664464 2.2903678 -1.1443743 -0.56836635 0.21291363 5.341045 1.3828428 -1.7906158 -0.05518104 2.0133867 2.9222517 2.9841897 -3.9451642 -2.6495266 4.9629602 -4.7199354 1.7177294 1.5661603 1.1211776 -0.08132531 1.587723 -2.3210618 0.7380772 4.536959 2.4747622 3.8264759 -1.0136156 -2.2481432 -1.1440442 -3.027883 -2.3300369 3.3107777 -1.2587732 2.1338587 1.8696709 -1.1649388 0.6470813 0.12583049 0.8836014 0.18748406 -1.1433659 -0.049881563 -1.1514611 4.9504924 2.634039 -4.9989147 -4.8501916 2.0214367 -1.1116211 -0.35953346 -0.10481767 4.064835 2.0771627 1.0051391 -1.1066015 1.7389331 1.4824921 3.2612622 3.352638 -1.4905463 -0.059994206 -2.6301548 1.7320156 0.3479518 2.225973 1.8022825 -0.5641793 -2.3624065 -2.3166566 2.821231 2.6852205 -0.37447584 -1.9958236 -0.3092568 1.0823523 -0.65113837 0.84412235 -0.9185351 0.6748244 0.7974065 -2.2247348 1.2974832 1.1399217 -2.6313615 -0.91735476 1.053305 -0.36374494 0.37201524 2.134537 -1.2107414 2.4270995 -4.8570104 -1.31667 -3.1081991 1.0049866 -0.8077432 1.3286465 -2.1027677 0.1391099 -3.1370425 -1.1154597 0.8303211 1.2395372 3.190057 0.4033125 0.0836325 0.69705707 1.4160116 0.29857805 0.7535034 0.05859065 1.9535707 -0.37755737 1.0314454 -1.6422105 -0.85855186 2.151688 3.6490805 0.9473186 0.6458923 1.879509 -1.3253927 -0.9724811 1.6629571 -5.073939 -0.31381676 -0.843161 0.83691335 -2.6328878 -0.53273964 -1.5891899 2.6163187 -0.17327918 3.6610312 0.9960578 3.2247686 -1.3396039 -1.8854144 1.2379669 2.8412807 -0.062719434 2.2010798 1.1548419 -0.9330267 -1.8609214 -0.050546482 -0.060893692 -0.40739438 -2.0939496 -2.0133743 -1.7729015 4.460366 -1.2790962 0.7074054 0.80443865 1.6521809 -0.7541357 4.215685 -1.3276818 1.8688502 -0.2684017 0.10185468 -3.9458115 0.29605877 0.69027597 2.2366538 2.092333	WR-1065 is an alkanethiol that is the N-3-aminopropyl derivative of cysteamine. Used as the S-phosphorylated prodrug, amifostine, for cytoprotection in cancer chemotherapy and radiotherapy. It has a role as a radiation protective agent, an antioxidant and a drug metabolite. It is a diamine and an alkanethiol. It derives from a cysteamine.
446317	-0.5392551 8.276532 -0.6691852 -2.8952007 2.9076996 -13.228264 -5.03841 6.549063 4.5771055 4.9979196 4.3173695 -12.999725 -3.1932678 7.9797645 3.22033 -2.574536 0.84107757 -2.9930248 -18.756681 6.3832936 -8.864766 -6.8975744 -11.531976 -5.330449 -6.798922 2.657379 -2.6534605 4.9333243 0.1755527 -8.713542 2.598054 1.3516474 4.1845765 5.310252 10.687415 0.6586221 -0.78101087 6.9213443 4.8124504 -0.4841314 -6.653441 0.052492063 -2.5188582 -0.5749154 -7.985059 0.31302923 1.2201974 2.086087 -1.1619184 7.508914 6.799572 -1.6436 3.635692 4.3982553 6.967038 -1.3266792 -0.58633137 -1.4272943 -3.062731 -5.397906 -1.0469807 -5.546007 5.2603917 4.672251 -6.5967197 1.9252528 1.7853341 3.0566587 -1.2898996 2.2782829 0.7830888 2.1367896 -7.831086 0.4423542 -3.0522544 0.8614533 -6.7773576 6.728895 2.005032 5.295535 -4.5932837 -4.409291 1.2328902 7.2721415 1.0696278 -1.1233045 6.3172417 2.5756245 5.701948 -5.6589236 -1.9016029 -3.4342577 0.96448237 -0.49025866 -1.9807419 -0.52159595 3.1801279 -0.98408914 -2.5379071 -0.8588133 2.949252 1.273008 -7.670394 -0.031209856 4.13394 -1.5308743 3.4690187 1.8084303 0.4680471 6.1185226 -5.2278347 0.22606346 -3.2705235 -3.6230042 8.322828 -3.661596 2.0145879 3.27738 10.730247 7.9471416 7.4934506 -1.3281268 -13.683048 -0.6938517 5.847588 -7.846755 15.285737 6.969769 -3.6949992 4.7427497 5.077056 2.113482 -8.287861 9.106074 15.4221 1.4676926 1.5492792 -2.1817598 13.30815 6.8722906 0.1727774 -1.3462108 5.9098573 7.702061 13.471894 -7.1936507 -5.926601 12.183569 -12.149929 1.3452946 8.461774 -0.93215775 -13.085106 1.5575564 -2.5871031 2.4327672 12.097215 7.855572 9.2067995 -4.7124305 -4.7875853 -0.64059967 -9.028118 -5.020649 2.3164551 -9.129685 19.409739 5.5359898 -2.2492785 -1.4301307 0.64665484 -0.52670246 8.173841 -4.8926253 2.8110886 -1.5138172 7.8251476 0.70846915 -0.49269858 -1.859709 0.09517166 -1.7401426 -2.4347398 -4.3653507 10.001265 -0.3275596 -2.7352366 -3.3942902 1.5199156 -2.3490748 12.748569 2.4162009 -0.4412245 -2.575456 -3.8834205 2.8515134 -2.758422 -2.791285 1.430841 -2.9266915 0.6791636 -3.5743203 4.9290504 6.5975213 2.2250917 0.55659425 2.4018834 -5.586564 6.570169 5.6139727 2.3212304 4.7643275 0.04544972 6.251037 1.310989 8.181536 0.518847 5.172392 2.775712 -3.1303902 -0.5353408 -11.251473 -4.9451036 3.1305013 -9.408815 -5.0374513 -3.9105458 -4.0873156 0.87770957 -1.321797 -1.3931284 6.2063303 -1.6515218 -1.5698795 0.14897865 2.357205 7.567469 0.067732744 -1.2532384 -3.1532078 0.49881956 -6.2021227 -4.253853 0.19956568 3.5593882 -1.2064624 0.7948337 -5.0445375 -3.7001717 -2.7097826 6.235346 5.302833 2.6088517 2.695418 0.25648364 6.480481 1.4157429 -12.788693 -3.159001 -2.0446703 -4.2839594 -4.4288597 -0.31037813 3.1425164 0.88648814 -1.6255223 3.792187 2.8905575 2.6295664 0.22123225 -1.3539653 3.5602005 4.466741 1.6887755 13.032879 0.78458685 2.9375877 -2.584396 -0.7323282 0.5676573 -0.59152484 -4.6369224 0.4633144 0.3524767 6.163083 -7.2683845 -1.8203328 -3.8622582 3.7660584 -3.1380906 7.1626205 -1.3600876 8.064018 -4.6379867 0.20735294 -8.264079 0.24189611 1.7247967 1.1136616 1.8225424	L-adenosylselenohomocysteine is a selenoamino acid that is L-selenomethionine in which the methyl group attached to the selenium is replaced by a 5'-adenosyl group. It has a role as a metabolite. It is a member of adenosines and a selenoamino acid. It derives from a L-selenomethionine and an adenosine.
5462283	0.53546584 2.12434 1.8727235 -2.449177 -2.3171253 -4.8435874 0.6340165 1.979953 -0.81142294 2.4741244 1.8467541 -2.4035542 0.13743001 -2.9268074 -0.96366805 -1.7575923 0.59102166 0.4417137 -3.0726593 1.5895101 -1.905078 -5.063095 -1.927261 -4.0121036 -1.3658842 1.4806513 2.4844432 3.2498984 -1.6745656 -3.3854926 -2.1388664 -3.345004 0.50355667 1.7066098 1.5578251 3.1316216 -0.65292746 3.8272781 0.45978487 5.526069 -2.2504919 0.19368549 0.8875197 -0.20108704 -2.342222 1.7039777 0.09938138 0.69417775 -2.0024474 1.5881929 3.8962564 0.7251178 1.4474709 2.1546936 2.5526354 0.2174601 0.50624204 -0.5392712 0.10586132 -0.3231492 0.4710505 -1.8352957 0.21058756 0.85873806 -2.015791 1.5410309 1.7301669 0.59893036 1.5511781 0.22998072 2.2783587 2.6097047 -2.921217 -0.039509777 -1.4674551 -1.6225796 -3.2547433 -0.011825904 -0.05555615 1.065792 -2.566384 -4.1078825 -0.99984884 1.0179211 2.5071917 -1.574835 -0.32668018 2.1675777 1.0833621 -0.03552351 -0.013786443 1.2318226 0.8401618 2.6771536 -1.1665779 0.6768089 1.9856519 -1.605642 -1.9045148 -0.7753216 2.1141214 -0.63434535 -2.7809746 -2.714128 -2.3080823 -1.3444371 -1.9110137 -1.0934334 0.88841385 3.140285 -0.44857085 -0.8152916 -2.8246975 0.2833851 2.4016273 -0.06189561 1.0536854 1.5128516 0.76978254 2.2374778 1.8184648 -1.0001357 -2.078655 -1.6634758 -0.025728092 -2.563361 3.74122 3.811841 -0.34260458 1.8003528 2.484319 -0.002338089 -4.011056 2.9445002 3.385956 1.2987573 0.76173127 0.04388453 6.682185 1.3831613 -0.40920353 -0.25426853 -1.0594913 3.4275281 4.398009 -5.376786 -0.9767972 2.827245 0.038090825 1.0998645 0.64459175 0.7140059 -2.7316353 -1.2659448 0.4969242 1.6612664 4.617398 1.7871008 3.59116 -0.8368279 -5.2525134 1.3673023 -0.7154447 -2.872794 0.5359362 -3.4721498 4.313358 2.162342 -3.7313602 1.328425 0.13206539 2.3043962 2.406557 0.09246418 0.039085153 -0.28664482 4.363877 4.2576227 -0.81715155 -3.4225392 2.2009509 -1.0478166 -3.693361 0.91489667 0.9208076 -0.14102022 -2.9029477 1.1539252 0.49008626 1.1813695 3.1847122 3.7269435 1.8459467 -0.29036266 -2.6883771 1.1621345 3.3197618 1.5643765 0.19759175 -0.89846134 -4.558821 -1.0355716 1.3194437 2.9893107 -0.2323159 -1.5175247 2.0154526 1.0326376 1.9913192 2.873077 0.5510186 -0.14685516 0.8303397 -1.5312274 2.653338 -0.5979105 -3.2012513 -2.1116462 2.8370738 0.30996963 0.29793897 4.0077167 -3.0770504 2.463778 -4.327819 0.9374184 -0.37121302 2.2127979 -2.3246362 0.5197843 0.991686 1.5441374 -2.8051271 -1.5233465 0.62884533 -0.364949 2.4106596 -1.5682987 -2.532261 -0.99842334 1.7063607 0.34301478 -1.5778592 -0.41753098 1.4959505 -2.5942035 -0.5584756 1.2291659 -1.745934 0.4978533 3.896953 1.6780992 -1.3517888 0.47869867 -0.66706896 -0.38193473 2.320895 -1.7416154 0.3601908 -1.7696546 0.11033477 -4.793492 0.49822587 -1.3425043 -0.09913222 0.7412824 0.94753176 0.33987257 1.5602257 -3.0122 -1.3279299 1.6763263 2.514117 3.2506692 2.1921234 1.1984516 -0.7564045 -2.035363 -1.6581626 -0.016068816 -2.0471456 1.5191025 -0.029408485 -1.7809516 1.2273732 -0.81568 1.0245576 -0.006179005 1.5768267 -0.051221117 4.90716 -0.30470857 1.8785645 -1.163259 0.30367133 -3.0040684 1.1651764 -0.22944139 3.547814 2.5422618	5-hydroxy-2,4-dioxopentanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 5-hydroxy-2,4-dioxopentanoic acid. It is a conjugate base of a 5-hydroxy-2,4-dioxopentanoic acid.
131953081	-0.01736112 8.787026 -1.5964499 -6.03592 1.3992605 -8.808947 -4.0613923 7.086133 -2.6793017 4.6677456 7.496462 -9.67844 0.2151989 2.5177712 3.0705845 -5.346885 0.17031392 -1.9119713 -11.605579 5.27118 -9.157822 -7.3231874 -4.2064767 -8.31132 -4.7893157 2.5238457 1.456524 5.3639426 -1.7676283 -10.198995 -1.6520565 -1.6720968 1.4627302 7.879707 3.5509229 6.626651 -0.72361773 10.382266 2.8122234 5.241017 -5.307163 -0.81267476 -1.0279632 -1.9160789 -6.281259 1.8819696 5.926051 -2.2050722 -2.692047 4.2149982 8.299012 -0.15223244 4.4986963 7.345557 4.6595993 -1.4764098 3.1764784 -1.5723913 -3.7637603 -2.1507583 0.502579 -2.799828 4.155609 2.8890066 -4.59446 3.2567697 4.782245 1.7497494 -0.2080356 1.6504067 1.6484334 -1.023938 -4.900571 1.9215941 -3.5760355 -2.885171 -3.6417212 3.0802135 8.64151 3.9262486 -4.154758 -8.028973 -2.0506544 4.567943 3.8683422 -3.740885 -0.8805583 4.5702095 5.8714104 -1.2064834 -2.5840766 -0.8696454 -0.2621402 2.3937192 -1.0994207 1.4039184 2.484545 -4.480146 -1.9769619 0.7377663 0.004106939 -1.5251842 -5.523249 -2.7577538 -2.073768 -0.22711018 -0.94554853 -1.6775713 1.7528176 5.005817 -9.096008 -0.6023276 -5.72882 -2.3206959 3.4765196 -2.3749275 -0.70038414 3.970401 2.0486658 7.7544026 6.206054 -0.58169156 -8.306086 -5.48967 6.055049 -6.7130494 10.6605215 7.5190034 -2.6383889 3.8204823 5.112628 -2.383271 -9.387833 6.0903983 7.0955925 2.0342877 0.15982123 -6.1288075 12.651192 3.6190953 -0.16979021 -1.8865132 0.1014777 7.4510407 10.186101 -8.183226 -2.7297692 9.052853 -6.966357 0.003152583 5.954431 -3.788294 -9.706116 1.359831 -1.3968949 -1.2916213 8.505401 4.126234 4.8381267 -3.922839 -7.018011 0.2874378 -7.776806 -3.0781002 4.204089 -7.9393244 13.400187 7.2980447 -6.3522663 -1.1614313 1.145962 1.1572878 8.127977 -1.3169572 4.4153533 -2.0970995 11.295991 5.051688 -6.364356 -2.4195838 4.6503944 -2.705227 -5.6814733 0.13651395 4.8910446 3.4597282 -7.4420967 4.3131557 1.3428571 1.1178182 10.653962 4.8217754 -0.26949775 -2.7853377 -6.3654165 -1.4375815 3.3703477 0.50023305 1.2012515 -1.8505472 -4.268082 -5.807528 3.4009993 7.302875 -1.5249679 -1.237234 3.713929 -0.6809363 6.3799534 6.4323196 -1.3559691 7.3029065 3.3017106 2.6646142 6.33961 0.8677845 -3.9878006 1.5488595 1.3057448 -0.42592907 0.6875877 -3.6429348 -7.435873 2.0125754 -7.28044 -1.4938779 7.2944784 -1.83285 0.14437366 -2.7131295 0.5065342 7.078844 -2.5075884 -3.3061578 1.6077491 3.3860927 0.55286044 1.410271 1.033572 0.29769987 3.7894852 -3.88027 -4.8172226 1.0537348 1.3444756 -4.614533 5.383216 -0.09696135 -7.5490985 0.68327 6.882176 4.540109 4.983479 0.6603551 -5.8241615 -1.4430852 7.5534744 -5.816323 0.5763651 -8.452944 2.7121189 -6.167387 -2.015171 3.5475607 -3.5433903 1.2388151 1.8726656 1.1572095 5.233802 1.8498101 0.010812551 2.0307746 7.4505553 8.795586 12.706404 -4.5890436 1.6389183 -0.018159587 -0.55571115 -2.7223868 -8.653175 -3.110631 -0.022529557 3.793206 6.0873675 -2.4735477 2.788673 -1.2219642 3.6725464 -2.3897722 10.51692 0.04921733 5.7646565 -5.1162395 2.8798444 -6.517092 2.0180087 1.621909 5.3709245 2.9090827	NBD-N(Me)-DbetaA-OH is a dipeptide comprising in sequence alpha-aspartyl and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has a role as a peptide probe.
92836	1.428752 2.9569216 0.34932613 -5.065619 1.0349398 -4.4925823 -1.0971451 4.828536 -4.239629 2.3630512 3.600687 -7.739194 0.91333306 -2.5313253 -1.8040698 -2.8171113 -1.7084484 3.2584684 -7.544024 0.17958431 -5.046234 -4.260456 0.13438809 -10.376969 -2.0450194 5.617001 0.9152846 5.414472 -4.5928206 -4.118571 0.7119843 -3.7743871 -0.15560035 4.950114 4.5231853 5.1490545 -4.0630255 9.9888 -1.8735074 6.718827 -2.3711333 -6.223544 -0.44490093 -1.4989843 -7.576395 0.1790357 -2.1198573 2.5975933 -0.7788238 5.5803475 5.1377497 3.2481012 3.6219773 4.671443 3.875679 -4.56352 1.5520505 -0.58264405 1.0321987 -2.2794821 -1.8394809 -8.675029 1.8679999 9.7485895 3.8989768 1.1964653 0.11034335 -0.9839234 1.6485217 -1.0467675 0.36644572 -1.0269227 -3.5925374 4.2365727 -1.8284755 -0.09252674 -0.6482436 3.9330122 0.9027083 1.2389387 -5.7409406 -1.8572938 0.6226281 5.284157 2.007771 -1.7926273 2.254718 2.70478 9.22531 -3.5064783 2.1631126 4.1623106 3.4956224 -0.3465956 0.97082055 0.14813791 0.65369505 -0.5973447 2.5886235 5.5416245 4.250881 3.7064314 -4.2545753 -1.6322984 -5.753287 3.677445 -0.21407913 2.6812038 1.9987634 6.4107485 -3.611763 3.3952858 -5.6172543 -0.9802704 0.8020047 -1.4736173 -0.5973844 3.69788 4.86812 7.507985 7.8557997 3.6257348 -6.081581 -1.0869387 2.1429594 -9.3931465 5.4135494 8.444331 0.26428407 3.3646176 8.97275 -4.0666375 -3.843317 3.3158765 5.7301445 -1.5831516 2.8881207 2.0799787 11.159132 -1.2633874 -5.3917046 1.1925175 0.16483921 4.399582 8.98817 -11.675467 -4.2035093 7.3124294 -5.2069955 1.708074 2.0257869 -0.640663 -5.6495028 2.6732507 -3.1795547 2.815988 5.7905574 7.559429 10.129524 0.14037204 -7.2940874 1.8104846 -4.0297985 -5.6713634 5.072145 0.53837967 5.8160133 6.538504 -3.565804 4.8447204 2.4404788 7.6427193 -0.62530667 0.62897545 -2.2021563 -0.7332266 11.211733 5.0883965 -10.048986 -11.018092 1.5503913 0.09858596 -5.006125 1.7177861 6.1841803 3.8230662 -2.1277637 0.13693425 4.7444344 7.0071816 2.5435972 9.6745205 -1.8999244 -1.2848988 -0.5214658 1.3542743 0.726469 5.2191954 3.5977378 0.43595386 -5.400257 -0.26362947 2.464579 2.6647508 0.96858513 -5.9057035 0.9128722 0.3971553 0.9955717 1.3233222 -1.9603267 -0.78069913 3.6982052 -6.171005 1.0361576 -0.6144995 -6.653464 -1.7590431 6.8076916 -3.3096662 -3.1343193 4.5897827 -4.0321007 4.0838747 -13.865466 1.3857718 -4.433073 1.1801336 -5.3668327 6.151596 0.08630872 2.085047 -4.4293175 -3.079732 0.83504486 -0.066815995 7.5995445 0.41757444 -3.5682914 0.590411 -1.2586254 -2.136229 2.5848331 -1.1459961 3.0884972 1.793969 1.631183 -2.5066097 -3.8689704 4.8521214 4.9737334 -0.300527 -1.5790662 2.8915024 0.17284045 -2.3232584 4.6064262 -5.734667 -4.630658 -2.3032548 0.93726426 -4.603151 -0.83253294 -3.481475 3.5395796 0.28924513 1.6932533 -5.158892 6.1751676 -2.9283147 -3.1078587 -3.1137204 0.47459045 2.3460763 1.4912753 7.4200788 -3.5950172 -3.2796197 4.842219 -3.4000654 -4.6989465 -1.0298599 -1.6927309 -1.1797719 7.2068152 2.2818353 1.0831176 -0.30423552 4.99961 4.2914147 6.817957 0.90009964 5.054025 -1.2348452 1.4384801 -6.607836 3.896791 -0.92286366 4.1628513 3.9870088	2-hydroxyhexadecanoic acid is a 2-hydroxy fatty acid comprising a C16 straight chain carrying a hydroxy substituent at position 2. It has a role as a human metabolite. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It is a conjugate acid of a 2-hydroxyhexadecanoate.
46173823	-0.47648957 7.10092 -4.599173 -4.6856937 -8.405972 -10.782102 -6.3096395 -0.026026368 1.7178005 5.892202 8.748945 -9.017126 -3.5097744 16.255428 3.8961983 -0.46279985 10.893412 -0.95602804 -21.798283 7.230111 -8.520248 -17.277962 -9.902346 -3.093665 -8.879928 3.004888 -0.72341084 18.196714 -1.2329859 -8.557458 4.6928844 -6.47603 0.44761473 10.525317 14.594791 3.089887 -1.6921442 5.8672266 -8.104593 -3.0506139 -5.8612075 5.5667353 7.2033367 -9.827482 -3.3610795 -8.609908 4.0211663 -1.2738129 -0.3223268 10.982681 11.382156 -4.8505526 8.430901 3.5128565 2.524321 7.9025335 -3.4328752 4.7187605 -3.3713818 -1.7747469 3.7432613 -7.1101966 -1.798114 16.456354 -3.6968234 -3.826101 8.865034 6.885588 1.0883216 -2.1190531 -3.5704246 4.279106 -9.309019 1.1862422 4.1730075 -2.4088898 -6.8370295 16.02653 8.909969 11.390625 -6.1119065 -1.2869619 2.3326387 8.594446 3.7933896 -9.783237 5.2576137 -7.1351895 20.180063 -7.2874036 1.1699867 -3.843337 -3.0783086 -0.25039542 -4.641462 9.971839 -0.15360057 4.947748 -3.9361157 -1.8401817 4.8502674 -11.67106 -12.185119 -3.8360925 9.591349 6.562325 -5.095481 -6.6823144 -3.572465 8.079643 -9.236638 -2.4365692 -3.1000917 -3.0214546 14.754195 -7.1040196 -1.2572868 0.3535803 10.15984 10.881245 3.5515883 3.9159007 -8.299824 -0.107772216 12.230183 -19.862953 15.315701 10.380425 -7.4849744 10.525733 7.1356707 0.94231945 -17.66335 6.4935174 20.835592 3.234498 2.9125788 3.3807335 14.009434 11.848256 -5.0182633 -3.1461353 -3.533858 7.4264116 8.6887245 -13.364547 -8.602403 8.470183 -10.492366 -2.9027603 0.52819276 -2.4032962 -20.143158 7.2957606 2.3807278 -2.790409 10.983804 6.3020873 5.261066 -10.118574 -7.972202 0.7752858 -6.8939548 -7.6081057 -0.2836579 -1.13541 19.917412 9.041562 -10.762786 -6.0273695 1.1465673 11.647454 5.18771 -1.893336 -5.044764 -5.4866333 6.2867513 10.369369 -5.740121 -0.046320096 -2.290383 1.2653489 -13.350883 -0.42302558 6.4111447 0.051236205 -7.992506 6.311379 4.288644 4.410792 7.597507 6.4252524 1.587512 -3.4059076 2.1250315 0.17292058 9.558903 -1.1460363 3.0862908 3.2404025 3.933106 -2.3698678 5.4960604 12.785547 4.702156 1.4406288 2.3013272 -5.375082 5.963093 4.011528 2.802873 0.048053697 -2.769453 -7.743826 2.2684975 3.60153 0.55164444 1.132786 0.13627341 -0.5061585 4.9725704 -11.868815 -4.5602975 2.1035767 -11.462144 -5.6438813 -1.6504953 0.26817334 -0.6767963 4.390135 4.8376756 6.0943213 6.14788 -2.944797 2.9932814 -2.5380208 3.0682926 1.9065078 -5.498709 -11.355837 -2.7736638 -5.3354716 -8.591028 1.2800529 2.2900012 -2.8725808 0.62628806 0.87381345 -7.5574265 -6.6561437 8.758873 5.801039 0.6011059 7.154295 -1.0691433 4.601669 7.562925 -6.73736 -1.0573199 0.025219172 -7.8221617 -1.3746692 -7.0358067 2.1056778 -7.3712416 -1.6050836 3.6096895 -1.9246159 7.8277826 0.2233647 3.5335073 -8.137846 -3.9818397 10.167428 14.932189 0.10906471 3.203394 4.8636456 -2.9643488 -2.981012 -17.523518 -5.2203875 -6.501596 11.40279 8.846289 -7.8702173 -12.868651 -0.4979179 15.335106 4.7790256 5.3101025 -3.5357246 21.273394 -6.7035885 -4.403702 -19.473759 3.1631875 -5.7301726 2.1195283 9.280199	Aplysiatoxin is the parent member of the class of aplysiatoxins. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a carcinogenic agent, a cyanotoxin, a protein kinase C agonist, a marine metabolite and an algal metabolite. It is a member of aplysiatoxins, a cyclic hemiketal, an ether, a secondary alcohol, a bromophenol, an organic heterotricyclic compound and a spiroketal.
135409400	0.47127554 7.1597466 -4.6825304 -1.1131166 -1.0241752 -2.8592737 -8.463461 -0.21951796 -0.46543574 -1.8010737 4.196006 -4.9201703 -0.8180491 7.5462365 -0.023774251 1.8274461 4.1191792 2.9822412 -6.4599233 3.624342 -3.4847248 0.22366819 -0.8619534 -3.4826503 -1.487285 -1.1109391 -1.9509025 5.0782914 -0.5326384 -1.1057073 -0.7105569 -2.3834114 5.3655457 5.562868 1.1778646 3.7750607 1.7652227 -0.035929486 -0.6916832 -2.2308574 -1.3292878 -1.4816566 0.98643756 -4.092075 -1.0835414 -2.1447554 4.247449 -4.247942 -0.43352225 -0.34794182 3.6801708 -1.5509709 3.8073053 2.447423 -1.2021508 1.7504189 -2.6569362 -3.4296951 -4.9503365 -0.8967183 0.37454566 1.1254442 -1.6668026 3.6541884 -1.2005088 -0.19323958 0.5204927 5.6004977 -2.65468 2.4416227 0.8015969 3.041662 0.23818572 -3.3295367 0.7319918 -2.558501 -0.7710002 5.6384773 9.086178 6.9672303 2.3913286 -4.1936836 1.0735371 3.223081 -0.8548442 -2.1036315 0.8432269 0.19987084 7.247476 -3.9851074 -1.0211499 -3.068109 0.11044119 0.21342255 -3.222879 5.4064627 -2.9121795 0.52036995 -4.532332 0.6628355 0.87622875 -4.6581855 -6.3652625 -1.8362261 4.27296 0.24473217 1.3014873 -1.2123113 -1.3891081 3.1650884 -1.1621035 -3.734378 -1.587817 -2.6359625 5.9655395 -2.7461772 1.3271077 0.47959495 1.4059759 3.174086 1.536126 -3.8315232 -6.4125943 -1.1389215 4.733576 -3.2491293 6.113623 1.9892641 1.0688965 2.9944968 2.8043222 -2.3652456 -6.911008 2.934713 8.326121 2.4300387 2.587922 -0.21027383 2.1910582 4.7445154 0.2680407 -1.6710862 0.6605511 2.1985552 3.4569275 -2.6127067 -3.659255 5.1750927 -3.6614842 -0.41789967 3.9717276 -0.8916986 -8.238343 -1.0057795 -0.6759759 -1.9250816 5.394874 -0.090287626 -1.7962022 -3.9678483 0.17824785 0.024476007 -7.117365 -1.4993105 1.1187334 -5.123695 8.501038 2.8573446 -2.5654416 -2.9489408 -3.8486433 -1.20024 6.346625 -3.6118512 2.743161 -2.5009265 0.45271295 -0.3102268 -1.1945782 3.8511415 2.8039489 0.06815213 -3.3220348 -3.8909779 4.326519 -2.4352372 -4.4214983 4.4887414 0.4751914 0.19815521 8.188806 1.8198026 0.3016805 -2.0377924 -4.8814564 0.07532004 2.367214 -4.587436 -1.0893466 -1.0144004 4.034176 -6.6365523 2.20107 1.5379219 2.0148613 3.298819 0.5338769 -3.5110228 3.965051 1.6285439 -1.1993374 6.6667686 4.4564185 2.1328833 4.8898892 0.50549054 0.50988436 -0.50221884 -4.2165594 0.34468424 5.4226627 -10.718127 -2.8492405 -3.102948 -4.054496 -2.498368 4.745725 -8.608906 1.7590154 -4.024802 1.9444575 4.466572 3.559784 -0.6224885 0.7278178 1.2050802 0.69193673 1.3553402 0.879248 2.1118205 0.6060884 -8.246109 -3.8227262 2.1957684 -3.1350245 -2.6908295 4.577368 3.1311007 -2.4040563 0.15736297 4.323912 3.8379846 2.9138749 -1.3924291 -3.8626134 -0.9403573 4.0361395 -2.442806 1.6574208 -4.853496 -0.5252873 -1.5075403 -4.5236597 3.727972 -6.9773655 -1.763437 -1.8610141 0.70224965 1.1708356 3.168732 2.3426905 -2.2587862 -0.104006305 6.610088 6.6637793 -5.0175796 2.314884 3.7898207 -4.3446035 -3.2500231 -7.9190645 -4.448797 -3.806203 3.727925 1.4450126 -1.7292013 0.111263745 0.2738465 1.7139287 -2.8501353 0.10073228 1.8338848 4.6812143 -4.5867867 3.61819 -1.2251194 2.9576073 1.2574022 -0.31434816 1.3312624	Anagrelide is a 1,5-dihydroimidazo[2,1-]quinazoline having an oxo substituent at the 2-position and chloro substituents at the 6- and 7-positions. It has a role as an anticoagulant, a platelet aggregation inhibitor, an antifibrinolytic drug and a cardiovascular drug.
22068	-1.6700003 4.584413 -0.8783883 -3.1757395 0.608561 -5.090744 -6.069722 1.5997344 -6.1608696 2.2233233 3.9595642 -3.4389343 0.86707586 4.2207966 2.8763065 -1.871985 0.09677553 0.4516914 -5.050628 2.8957891 -4.571698 0.4703741 -0.11812306 -4.403316 0.29580006 -1.1174276 -1.322447 4.9245415 -1.0723721 -3.6886854 -1.8302824 -2.1565871 0.56345224 0.09540883 -0.5740816 3.3327196 3.021485 0.6923271 -1.132869 0.93021256 -2.9004905 1.585947 2.8778613 -2.478458 -3.4671326 -3.0101867 5.7248034 -2.3119583 -1.0925999 1.9319354 5.5641317 1.0751488 1.1263545 0.92399764 -3.029447 -2.0379238 -0.9328404 -4.055278 -4.2311115 0.37347755 -1.3871353 -0.2688645 0.41224438 2.3516676 -0.010572288 3.079037 -1.9410552 -0.96836954 -1.2110472 1.7080531 -1.5906372 4.4218984 -2.20639 0.92147803 -1.2837503 -0.36909744 -1.7649125 4.501132 1.964982 5.273165 2.2089412 -0.9091216 1.8864548 0.2420392 -2.7952094 -1.7140813 3.4289856 -3.2065217 5.8965726 -0.33533758 -0.45683756 -6.1292014 -0.3986872 0.74807996 0.54899216 1.4854357 -1.8384081 0.8934943 -6.6902475 -0.50253755 -2.235816 -1.4198556 -2.810553 -2.706233 2.3419394 0.8944605 0.30987096 -3.293657 1.3036423 0.20102647 -0.827335 -5.8640013 -4.9015455 -1.9508412 3.486709 -2.8704448 4.037883 1.7394819 -0.26919922 3.297399 -0.2711044 -0.24019451 -3.5183284 0.33230442 6.329848 -5.195379 1.6770102 5.0663347 1.8560584 -1.466099 5.648482 0.28643027 -5.4998164 1.123827 2.4301279 1.8273755 -3.5356278 -4.9042506 -0.73843396 1.1779201 -2.1855807 0.63838863 -0.065427884 3.0527108 8.4350605 -5.6021957 0.452574 -0.27093136 -4.440429 1.9084007 7.585359 -6.3120556 -9.64535 2.0793383 -0.92717403 -0.6114542 0.8271864 -0.38779575 0.5714195 -6.468433 -0.22590002 -0.6442281 -2.3142266 -3.329903 2.9059467 -0.8366106 7.8326297 2.163423 -1.2830414 -2.7834697 -1.4732022 -1.2095633 4.0468345 0.3176003 2.6128845 -4.3802805 3.9319515 -0.8817625 -7.0596867 -3.0061395 7.3761053 0.50793535 -3.7188187 -0.31473678 3.6454983 2.0307806 -5.9414186 3.08527 -2.180695 0.7164747 5.1838117 -1.3473023 -1.0974953 -4.0986333 -4.0716343 -2.4521072 2.6096358 1.4271748 -0.6026785 -0.32906252 0.57723546 -7.4168324 1.2011219 2.2236948 1.1975085 0.108847156 1.3547776 -2.0933259 5.047645 2.2263262 -0.19306582 5.083873 0.5903184 1.6621673 2.6370254 0.8819719 -3.5296955 2.9097178 -0.18969154 -3.142299 1.7589262 -6.5658145 -3.9946325 -3.0051603 -6.779195 1.5978038 5.330909 -1.2735727 -0.768047 -1.2075846 1.9287945 7.534449 2.0686824 -1.6088853 -0.8898892 -0.53966373 -2.8555324 -0.17741989 1.3656335 -0.6486652 -0.9261094 -2.8838878 -1.4828464 0.073971115 -0.71890706 -2.1480598 1.2941217 -0.85450685 -4.594115 2.2940226 0.563317 5.7344 3.0027647 -1.6726564 -3.3543422 0.037494026 3.2805192 -2.2957041 0.0757007 -3.9583755 -1.5369036 -1.0711417 -4.7034373 2.3882306 -4.220928 -1.102247 -2.211987 0.79588914 0.6224463 3.6968918 1.3670238 -2.361011 0.47374246 5.6314774 8.400245 -3.9581795 3.0162745 4.7692595 -0.4792956 -1.0070677 -5.5415316 -5.960586 -4.831392 6.61099 3.5022023 -0.87293524 4.0673227 -0.42312843 3.5159833 -0.6895117 2.079488 2.4330397 4.0789633 -2.9683044 1.033781 -3.2807343 0.4853114 0.75228894 -0.7735789 3.1374812	1,1'-(propane-1,2-diyl)dibenzene is a diphenylethane that is 1,2-dihydrostilbene substituted by a methyl group at position 1. It has a role as a metabolite. It derives from a 1,2-dihydrostilbene.
71296176	1.944143 5.032129 -2.8022861 -1.1727989 -4.484875 -3.2171526 -4.7832155 -0.6778975 1.5205038 7.5180416 5.971303 -5.350475 -1.8456019 13.021795 3.0141337 0.41361785 12.025771 -2.6066866 -10.167871 4.6927047 -4.5125933 -10.215434 -6.033147 -0.6329935 -7.738228 1.8296742 -0.804683 11.772859 0.11315793 -4.9097657 0.7880331 1.3468719 -1.1290287 5.7465334 9.568867 0.57705516 -1.2049259 4.3067923 -4.815729 -0.41935277 -4.630567 2.1871653 9.4214735 -3.0771399 -1.7254288 -3.9070148 1.2425781 -1.2544047 -0.92036295 5.061253 5.576809 -4.650275 6.0127506 0.63392186 2.949526 6.927456 -1.2561595 5.52066 -1.765163 0.20529732 4.7304735 -4.245475 -3.7138174 10.056121 -2.4437616 -1.9425883 2.87615 5.1392984 3.273467 -5.5577073 -3.8867805 2.4029956 -6.945257 -0.43875545 3.3891954 -4.4544063 -3.65258 9.9623375 4.4915233 5.1145697 -2.5516152 -1.4936745 0.9086199 6.2504635 2.1458678 -4.228453 3.1967733 -4.4907017 9.161895 -3.9863946 0.764534 -0.28182137 -0.7979259 1.6325337 -2.609299 3.7175047 0.64601165 3.0419683 -2.9161968 -2.7941945 2.0568745 -9.115206 -7.263888 0.58129346 5.6279306 4.858415 -3.8203151 -7.614515 -3.0426843 6.0643187 -7.447722 2.1671078 1.3874507 -2.0095372 4.492641 -5.7847977 -0.82140553 -1.7185633 5.315088 6.1819324 3.140944 2.2438571 -3.3645322 -2.9762979 7.2195144 -10.448688 8.035377 1.0624633 -4.550963 6.150557 2.405415 -0.6883489 -7.780193 1.253261 8.9992485 3.9539275 4.4398885 2.0175264 7.661271 7.551528 -4.923774 0.30389875 -0.41102898 3.716526 2.1332731 -3.6170092 -5.2181716 4.6273336 -6.456579 -0.34641105 -2.7928572 -2.1101177 -8.553847 3.5942664 3.9895678 -2.5572898 4.493985 4.0593762 6.7782016 -5.63935 -4.0597835 4.36637 -3.6508105 -2.7050135 -7.4461136 0.5790138 7.695414 2.490722 -4.800932 -3.3914795 0.5580771 5.058923 1.0332886 0.497829 -1.9449333 -4.278556 -0.4015257 4.483841 -0.4395227 4.044482 -2.5045915 4.040484 -6.3920407 -1.8723847 4.736047 -3.056845 -6.5795126 0.92709565 3.1998491 1.3074498 7.8586736 4.292256 3.4114172 -4.2198515 3.6264074 1.0746367 6.213777 -1.280999 1.650681 2.9934464 1.9146076 -0.29650483 4.285342 6.378504 1.4236611 3.5451884 2.976683 -1.6978492 2.9634159 3.988936 0.76448464 2.4920497 -2.3684747 -5.9582834 2.5458903 1.414668 0.7034525 -2.410974 -0.24097434 0.33562988 3.6414819 -4.6802716 -3.4134364 0.9626578 -1.0531317 -5.887797 -1.9699454 0.478194 0.63999057 2.3643787 -0.9520019 0.86945987 5.5009694 -4.175753 1.097678 1.4648522 4.17047 -1.1222143 -1.5118055 -7.461416 -4.990385 -0.09498863 -3.3237114 1.2778572 -4.4154506 -1.5554222 0.1155504 3.5691898 -2.3359864 -4.537402 2.9455602 1.2315435 -3.4759722 2.899012 1.154784 6.379302 6.3009434 -3.616373 0.19983183 0.16319397 -6.4779835 1.2274928 -6.6616597 -1.0201929 -5.763558 -2.0897694 3.5766718 -1.041178 3.7164068 -0.43216276 -1.4846563 -2.1584184 -2.0681307 6.036266 4.9752097 -1.1409951 -0.667711 2.731549 0.43158045 -6.1401334 -10.552692 -3.7454774 -0.3921024 2.546918 -0.6377435 -5.126581 -9.540036 -1.5485029 8.014595 3.4032667 0.9026343 -1.8310612 11.581755 2.9397469 -2.6377518 -8.220436 3.2115297 -2.3521514 -0.091687985 5.8698206	11-oxo-ent-cassa-12,15-dien-3alpha-ol is a diterpenoid that is the 3alpha-hydroxy-11-oxo derivative of ent-cassa-12,15-diene. It is a diterpenoid, an enone and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.
70789000	-1.0725994 21.558071 -1.4462384 -24.821732 6.763842 -26.849937 -13.402775 20.201817 -12.703653 8.020634 23.867298 -27.90216 4.138818 0.9714288 4.5791893 -15.361114 1.3327559 2.3701236 -31.639904 16.595505 -25.876678 -23.429066 -7.466797 -32.20578 -5.932975 9.8465805 9.021815 20.013493 -17.413595 -24.469683 -6.1040215 -11.062225 7.17957 21.149216 6.4228888 22.468525 -1.3490167 26.902458 1.0147467 20.753445 -13.924223 -4.4236097 -3.592006 -11.227073 -18.763176 -0.24129008 14.863 -3.0424545 -11.654152 20.097857 27.077969 4.4435534 9.520017 17.482054 9.737947 -7.1337633 3.0065372 -5.280463 -8.896205 -5.351861 -1.3347077 -9.078894 10.441838 9.255054 -6.466636 12.05563 12.27791 6.4372272 -0.78244156 8.41182 8.419344 5.8232665 -14.691007 8.403172 -14.4685545 -6.3745394 -17.483309 13.479187 20.588284 21.270145 -15.966881 -23.064299 -6.8458095 11.116312 10.787538 -11.74639 -2.2531962 10.276398 28.650173 -3.6828744 -4.5321093 -4.289746 -2.0788264 12.950945 0.09842334 1.9748069 8.905376 -10.876539 -13.107219 10.119749 2.2847898 0.98826617 -18.939398 -11.528654 -1.8178694 -2.965294 -2.8177125 -12.385571 5.6725864 20.032722 -27.406073 -8.617578 -19.829887 3.2781007 13.345365 -10.252582 2.0631614 8.283751 4.6053033 28.869379 19.289906 -4.208799 -22.506884 -13.07979 23.761133 -27.532593 31.394846 30.19657 -6.6429954 12.7799635 27.18562 -7.09977 -23.504005 19.927355 23.072233 4.160667 -8.147902 -14.751427 34.566254 10.721863 -4.080026 -7.747272 1.7377471 21.337263 36.935413 -33.50217 -8.126672 23.178787 -24.31548 2.9897366 23.2707 -7.851823 -24.613802 5.7849026 -6.9440126 2.5209742 26.246971 12.8513365 16.939283 -16.292881 -25.403065 -2.269498 -20.087063 -14.713564 24.105204 -18.668007 35.8889 19.604536 -22.619474 -6.0881033 1.4903308 10.890643 15.990898 -7.405205 7.7171173 -10.868335 40.01304 19.013767 -30.474087 -19.302748 22.312689 -7.044406 -23.425585 3.4316032 16.07714 11.974584 -18.03675 9.639966 5.78839 10.872293 25.692791 15.828071 -0.8298337 -8.2471075 -23.191307 -2.687465 12.07229 7.1853776 1.4071196 -6.6181917 -18.293465 -24.651146 9.650232 17.866596 -2.5441484 -7.764046 8.521431 1.4157829 16.073158 16.329823 -6.949468 16.310345 6.091635 -3.1006455 15.210201 5.042296 -20.167097 5.1229024 7.826676 -3.9211588 4.7074184 -1.8792957 -25.983433 0.734144 -32.92178 3.0232642 14.925269 -3.4508653 -6.0824947 -2.4976246 1.2882382 24.554277 -11.834951 -14.675451 -0.08858235 6.125656 8.131988 3.6473305 0.9212793 1.37593 14.528815 -10.169654 -9.877113 -3.431061 8.087554 -13.050361 14.049191 -4.1075616 -18.337357 14.081432 20.006647 18.00299 14.796054 1.6489635 -19.837769 -5.088464 25.444155 -19.75411 4.757624 -22.209906 7.0666943 -22.745497 -8.491807 5.0800805 -4.604294 -0.7523715 5.772926 9.674774 17.357357 -1.138096 -0.6754805 0.0950339 16.396387 26.55999 36.02823 -5.8940473 4.7370462 3.1471384 4.2560153 -3.2577295 -26.914999 -14.88578 -9.436529 11.856715 26.86782 -5.1057777 8.529621 -0.2227748 18.64449 -2.5801947 26.928738 -0.69770896 21.355476 -10.50471 10.338471 -20.517792 9.147248 1.7969301 15.212705 15.959013	Fluorescein-DNP hapten is an L-lysyl-L-glutamine dipetide in which the N(6) of the lysyl residue is linked to an acid-form fluorescein derivative and the glutamine residue carries an N-(2,4-dinitrophenyl)-L-alanine-containing substituent. It is used as a fluorescently labelled hapten. It has a role as an epitope and a hapten. It contains a 2,4-dinitrophenyl group.
44263868	-12.39479 20.07762 10.060269 -7.6422977 -0.99752825 -54.84576 4.446748 -1.7825775 27.329157 12.092845 4.60499 -13.498213 -25.263844 13.291603 12.328582 -6.389469 13.198508 -25.44738 -65.13852 30.392494 -19.950169 -44.86428 -29.887756 -15.35936 -23.216986 5.785823 9.977033 18.859701 3.6304467 -22.018663 9.296295 -9.627381 4.6756735 25.483376 45.106052 5.630778 -14.454724 29.737299 5.0515723 3.1715808 -26.09784 11.24339 -6.357681 -0.32708097 -10.778732 -2.7859876 -2.876886 20.920599 -2.8942192 58.719517 23.335695 -6.904386 28.512371 6.009209 44.467857 -0.1681951 -6.5172105 29.777151 -10.482656 -7.7899184 11.654397 -21.330853 9.938288 17.307896 -20.153223 3.7981992 17.730156 8.971077 -0.29409474 -17.15198 1.9287924 14.607318 -35.689247 10.392675 -5.6813684 -16.895473 -50.256466 27.948202 0.42831254 11.026732 -34.352936 -19.656727 -15.056498 12.160557 19.194405 -12.520932 23.432384 8.73771 28.181145 -7.747875 -6.572196 -0.44677407 -0.74196315 14.1647625 -6.5282254 -7.1653767 22.142231 7.9307637 0.29603302 -8.744949 29.671377 -3.1605754 -36.537254 -5.4180307 20.97232 6.3197103 -10.426513 2.9733832 2.431106 17.98423 -23.138693 11.012075 2.3650978 -4.225633 39.008266 -26.430342 -11.347809 19.41562 26.930527 23.386536 23.900616 11.76991 -29.210295 -9.309926 21.418427 -53.56844 50.06862 27.78442 -33.69899 23.639458 3.680774 15.307021 -40.213734 49.337082 56.431267 8.454873 7.978954 -10.114537 51.986965 35.960827 -22.19906 -4.105722 7.4031096 16.18283 61.210316 -29.716682 -18.564995 46.713043 -35.960224 3.5932515 20.04989 11.526954 -30.243769 15.526138 2.654704 11.55768 49.077415 28.741583 57.326153 -14.472491 -53.596554 1.8926721 -25.262026 -5.8050766 17.055387 -6.9428205 73.91428 23.022732 -33.268795 3.7817717 21.835333 34.537807 21.733923 -4.4248757 -10.783864 -2.1379275 43.819798 42.578712 -14.22687 -15.783113 -26.413752 4.445416 -28.266155 5.5455813 4.407853 -7.571769 3.5962172 -17.11186 13.062424 2.1176538 20.83033 17.125238 8.698172 13.595154 4.5560274 16.162498 7.549422 4.795061 7.800955 5.711185 -1.0093119 -3.767785 15.748482 38.3009 13.430939 -2.9930837 -4.1882553 3.0448585 -0.3219902 18.752113 6.7979875 -10.165142 -17.94804 -10.219222 -13.598432 26.221909 -8.160552 0.2942422 15.24247 -12.828108 -5.1127067 4.137876 -5.041646 26.26006 -16.214153 -21.469843 -26.658644 13.368926 5.3207903 19.960043 -1.3774762 7.4620657 1.3713136 0.30278063 -1.9025451 2.5925488 26.095133 -1.7308621 -40.662006 -17.518057 -4.227567 -0.07768276 0.9402792 -12.345731 25.283688 6.0942273 3.0325232 -19.004753 -9.408381 -3.783284 13.085418 10.731719 -13.269053 18.016348 14.097578 17.3555 4.195823 -37.463203 -14.073642 11.680712 -14.499239 -18.321148 4.8366413 -6.454682 6.461545 -8.349084 17.905558 17.588045 32.147213 -11.7064085 2.5424442 -1.8821443 3.1252592 4.5289316 42.291706 37.281727 -7.7405777 -18.413998 20.36792 18.680794 -4.392958 -3.4977512 9.349214 5.407121 30.871372 -22.68191 -15.599126 -7.2416434 34.704998 9.096636 20.838427 -18.354963 49.458923 -12.272671 9.520847 -46.07229 -11.137996 -8.699032 24.560968 11.534682	D-GalNAc-(1->4)-[L-Fuc-(1->3)]D-GlcNAc-(1->3)-[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc-(1->6)]-D-GalNAc-ol is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moieties attached via (1->3)- and (1->6)-linkages. It has a role as a carbohydrate allergen.
24778901	8.898319 17.548206 5.256203 -13.09497 2.3780406 -13.06798 -11.479429 5.9267235 -17.407494 14.219839 27.237305 -14.28581 9.13559 4.2744527 2.7194827 -9.694162 6.2510056 14.458854 -28.169266 4.306598 -4.859936 -6.2013354 0.80244577 -20.196415 -13.737655 13.595501 1.2084317 26.407658 -12.31351 -15.822195 0.18683863 -13.370868 -8.850285 9.939194 27.904478 16.297964 -3.3611455 27.54239 -1.1174963 12.466766 -0.27879894 -19.362 -6.581326 -7.59053 -22.6305 5.755649 1.7103724 3.7066894 -5.0745707 8.209476 21.792973 9.115342 17.856054 10.323871 11.466238 -16.064728 -1.9127022 -0.13708206 -2.674548 -11.081121 0.20483491 -22.831028 1.0334834 27.88292 8.121205 4.2269745 4.4854116 -3.2466211 13.735484 -17.648325 5.476731 -1.9113225 -11.95746 8.599908 -2.132313 8.094125 -11.231875 18.028408 8.748758 8.088423 -10.314031 0.9996122 3.2390785 20.251635 3.9122474 -0.8292234 3.9752889 4.1752033 27.452461 -17.499613 2.908864 8.621917 19.39156 -6.6243052 -6.783458 -0.603652 5.6123204 0.7481653 9.758894 12.0182705 12.075968 6.2972555 -10.644773 -1.8791529 -22.979506 10.69442 1.2672046 -3.3115466 11.65541 22.011202 -13.335057 3.3505332 -26.296513 -8.452747 3.2439802 9.905344 -14.786843 13.643984 14.888248 18.931805 32.51536 1.1764843 -1.7088366 1.7897235 18.635612 -47.665787 25.02746 33.253033 -5.6384535 25.714972 23.845474 -17.996084 -11.583914 8.7477255 19.708519 -5.5285263 10.428734 2.743163 29.457382 8.967349 -10.007765 1.4345345 4.2587223 9.604294 25.0698 -35.2901 -6.1710753 26.830564 -20.646273 -1.0748451 3.2400486 -1.9078957 -25.068937 4.351699 -8.575223 7.9793587 4.133947 23.830297 36.20581 -7.109211 -24.253147 13.5614395 -9.418583 -14.191255 22.737444 0.5005976 8.368139 24.909065 -11.013239 15.894701 9.113724 21.21551 -1.0132831 7.7093673 -2.1104476 2.1194963 33.705902 8.197255 -18.034473 -17.656813 1.5641505 7.117782 -11.198182 -4.0570354 16.932728 6.8327427 -9.536772 0.27229857 9.37346 15.927962 7.19142 29.896475 0.7303437 -4.489873 4.086102 7.694111 10.831336 12.091416 10.651093 6.554973 -8.397513 1.0552636 6.626307 2.4532235 10.578642 -10.034454 1.8656118 -7.7516575 6.326032 -0.3534491 -11.36945 2.1066356 13.196687 -20.570396 2.3884149 -3.9392767 -1.2104231 -8.780116 20.526447 -8.27108 -9.062623 19.99639 -14.716999 8.047263 -38.51006 6.557174 -17.691935 -3.2089496 -9.619099 12.149717 12.338758 7.523334 -5.736281 -15.225089 7.9160347 1.826771 27.037392 -5.929825 -18.077112 -9.542323 -4.1293473 -2.1524856 6.7425146 -8.19275 3.558454 9.247607 -2.3926713 0.1859767 -7.0247273 25.120165 15.867527 4.8308105 -0.38204095 2.114411 8.4402485 -9.177419 18.569216 -11.087792 -18.178041 -12.67951 11.128077 -11.769677 -6.1533217 -12.159314 13.775768 2.0346622 10.046544 -10.695402 18.728025 -7.39314 -12.749322 -4.3311014 4.3780875 4.405861 1.7811422 30.779493 -3.8446493 -4.4149466 18.162443 -10.546872 -10.868487 6.731553 -11.038343 2.4785988 18.093632 15.438828 6.333974 -11.86854 13.91453 13.632175 15.323164 6.447523 13.479891 -4.755861 13.801508 -8.230741 2.9426064 5.614715 4.4562473 8.179129	1-[(11Z)-octadecenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)]-docosahexaenoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:7 in which the acyl groups at C-1 and C-2 are (11Z)-octadecenoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
135397929	4.1125884 8.764983 -1.3971659 -3.732232 -4.9108777 -7.6215734 -9.431281 -1.0835187 -1.9106961 2.411559 7.4777465 -5.1008215 1.4445395 12.830852 1.1303667 -0.55787593 10.502874 1.6336828 -7.3792768 6.7123895 -2.917277 0.25639397 -4.9180484 -6.615321 -4.3396482 -5.0365624 0.264507 12.77161 -2.3268795 -3.1224313 -0.85961646 -2.0689695 0.82324 5.23067 6.411745 0.7417346 1.4024076 5.1377316 0.0041561127 -1.9423705 -1.4860685 3.5715322 5.025552 -4.4677157 -0.49511763 -4.136831 3.383803 -2.4235005 0.61268216 0.82052386 8.125909 -4.125866 1.3467066 3.4721556 -2.7911751 0.42282075 -3.1470582 -2.8350494 -5.83371 -1.2224321 0.81907713 -0.24275814 -4.555525 9.216013 -2.4006839 2.026059 -1.5227867 1.2304584 3.0711117 0.9160009 -1.1767396 4.0890603 -3.986161 -2.2095835 1.0448979 -3.465329 -7.000621 13.350675 7.5848 9.539105 -1.8877778 -5.456427 -1.1003964 7.734328 0.67365706 -6.1759686 0.6584146 -3.5611353 12.915027 -5.354933 0.15352446 -2.7443953 -0.9825078 2.725897 -4.094425 5.3664675 -1.9198693 -0.5764562 -5.33773 -0.51952076 0.63471997 -8.680218 -8.7814 -3.0738578 2.9847867 3.433721 -0.013293445 -9.091015 -2.3116422 6.168048 -1.6328427 -2.3603973 -3.4918787 -1.4411538 10.88018 -6.1325397 -0.057238683 1.1304524 5.322793 6.886322 1.4424528 -0.13261783 -5.4353037 -0.43607682 9.528905 -12.1866255 9.599106 6.125791 2.3263824 7.1242733 5.5932083 -1.3853872 -13.597068 6.4849663 11.318713 3.5639167 0.93676907 -0.38728088 6.441936 9.084517 -4.200354 -0.71136487 0.656624 5.526165 8.189006 -6.3050056 -4.4130063 6.142081 -4.4813123 2.193061 1.3019018 -0.22947 -13.568886 2.619921 1.1318798 -1.6102564 3.3501985 3.8239613 7.093007 -7.937755 -7.4772844 1.4753774 -6.1143327 -6.348774 -2.4638155 -5.4256 12.367692 6.079517 -5.9906354 -0.48816222 -1.757515 3.205236 4.729657 0.41137683 0.78626484 -1.5667194 2.6620228 5.082683 -3.3589869 1.5719302 5.6488466 1.0259777 -6.5357323 -1.4775627 5.325441 -3.6557841 -7.8613567 4.2864456 -0.2205414 2.6229336 9.805534 3.0708554 3.8847046 -5.309225 -3.386885 1.0444608 9.032396 -2.4873326 0.52673525 3.0794873 3.9914827 -3.8627279 2.9370973 4.511668 3.9719636 4.2683783 4.7531066 -1.5818028 5.071409 6.034686 -0.6825052 2.9483907 0.054106034 -2.7376728 7.2812414 1.9381565 0.9247905 -3.1625388 -0.92953813 3.1080134 5.3933744 -6.46641 -4.592893 -3.022935 -7.1429577 -2.508994 2.3091118 -3.318817 0.70953727 0.65846044 2.5424476 3.1160185 3.8980274 -2.1587152 1.3197541 2.3328874 -0.7465652 0.5170895 -1.6010396 -3.367593 0.3476879 -5.9173403 -5.873643 -0.6261916 -5.6150575 -3.518636 2.0857365 4.545685 -3.7766025 1.2446791 4.9270725 4.0807543 3.1328917 -2.3282204 -2.1042445 2.3905268 3.466829 -6.107802 1.5163443 -5.4272285 -2.6600106 -2.5101604 -7.36863 1.1818837 -8.951126 -1.3992237 -3.3396425 0.0012386441 3.596143 1.5996258 0.5821028 -3.4178445 1.0514597 11.862088 7.671072 -3.422624 -0.06820223 2.3835824 -4.0877805 -5.464112 -14.010819 -3.6337004 -8.328262 3.9791238 1.2015817 -4.2125306 0.72308016 -1.2873082 6.1602144 -0.3913734 4.5863953 1.4987707 12.51726 -2.9377375 2.2649066 -6.6226034 0.7759812 -1.9690083 1.734227 7.0406384	O-acetyl-15alpha-stemmadenine is an acetate ester resulting from the formal condensation of the hydroxy group of 15alpha-stemmadenine with the carboxy group of acetic acid. It is a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, a methyl ester and an acetate ester. It is a conjugate base of an O-acetyl-15alpha-stemmadenine(1+).
71627233	-6.3759556 18.73668 10.586134 -2.8915322 4.1796193 -49.768845 4.2724595 0.86617076 28.611067 11.557958 -0.6044125 -13.952205 -24.621395 14.953111 11.928213 -8.39601 12.561185 -20.558437 -61.201958 28.24262 -15.403239 -37.078857 -28.705109 -15.755989 -22.798 7.1189733 5.940388 17.038183 2.358866 -15.445823 6.46653 -5.614369 7.510679 22.894934 43.457695 0.83701915 -14.626776 29.453289 5.192702 1.2981756 -27.561583 7.4659624 -5.4956236 2.8996499 -10.012355 -0.016773611 -3.5409565 19.42948 -2.440165 54.121002 18.332935 -7.5705914 25.971931 4.702809 38.05219 -1.671129 -8.357567 23.205055 -9.262331 -7.853451 8.932803 -19.721182 3.7952728 15.947659 -13.854253 -0.3142102 10.684419 9.101704 -1.6147217 -18.134254 1.4978557 11.94671 -26.0369 12.435797 -1.0902944 -16.231686 -42.612854 30.001173 -2.319203 7.022155 -25.186613 -18.13916 -13.406813 8.779343 14.828138 -5.718803 23.357552 8.405383 23.909025 -10.009829 -2.8614128 1.3161763 -0.698524 8.052493 -5.23924 -14.2039585 20.806004 6.737095 1.5861313 -6.0342636 25.57566 0.2301628 -34.531994 -1.5674441 20.116043 11.479621 -1.669611 3.1144807 5.5347314 15.340347 -19.582329 16.909685 7.8309603 -5.2842846 37.634583 -24.306328 -11.315109 13.317625 26.417332 22.585785 26.184347 10.268553 -31.902784 -8.356559 16.79955 -52.730984 42.232548 21.829966 -30.010653 21.684662 3.2553058 7.749072 -30.713188 43.186523 53.927647 11.568283 13.610006 -7.634383 41.98872 34.040108 -23.239792 0.26223758 9.745105 12.66657 57.954865 -23.281395 -21.186491 44.94262 -34.763836 6.8678365 23.909328 11.422275 -23.585245 10.275595 -2.3687513 16.97343 48.0335 28.585566 52.79272 -10.425921 -48.000122 1.775989 -24.066504 -3.2101572 17.48117 -6.5968604 71.432076 20.821596 -27.788963 1.9955475 20.872509 29.054148 20.831226 -7.7214193 -8.3662815 0.04649031 36.469185 32.698246 -11.692391 -9.8083935 -26.177063 6.387945 -25.025013 0.010293841 5.5717573 -7.2815714 7.8985786 -20.528362 10.272453 -0.36801103 18.038158 16.20659 4.8941402 16.81049 0.5968807 19.204515 3.6957529 4.3335867 6.9478664 6.4565415 -0.08815341 -4.911676 15.078359 35.12035 14.064821 -5.00006 -7.0824776 2.190705 -2.5784001 20.74805 3.172222 -7.57986 -18.331934 -13.406082 -13.0824585 21.303028 -7.6822996 -0.11444557 13.596323 -15.5112705 -6.4739246 -0.9407517 -2.3624377 24.830952 -14.964931 -24.098501 -26.047253 7.936332 10.04404 14.442814 -0.7686989 7.17633 5.045678 2.466055 -5.5304546 4.8485394 30.690897 -1.7440488 -35.727394 -14.771889 -7.1378503 -3.6963747 0.89682835 -7.0741963 22.365606 6.547022 4.520202 -18.450813 -6.867707 -2.7310667 9.870798 7.7923293 -15.498324 13.944917 16.50927 19.680557 1.2473264 -40.33915 -17.308819 7.8034205 -16.806286 -18.398714 6.880327 -5.021917 8.386596 -12.04823 18.261642 13.244413 26.520794 -6.7762265 0.5916205 1.9926144 4.2153244 2.3719947 39.524746 37.904327 -5.093163 -19.1909 19.525023 15.772623 0.9820319 -9.058404 4.4692445 -0.88750225 27.773495 -22.703848 -13.845616 -9.25289 31.53424 8.890526 14.725824 -13.907737 44.597664 -3.7561474 13.635263 -38.937847 -5.527499 -9.07307 21.729935 11.274076	Beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->3)-beta-D-GalpNAc-(1->4)-alpha-D-Glcp-(1->4)]-beta-D-GalpNAc-(1->3)-alpha-D-ManpO[CH2]5NH2 is a hexasaccharide derivative consisting of an alpha-D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries at O-3 an beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-D-glucosyl-(1->4)]-N-acetyl-beta-D-galactosaminyl branched pentasaccharide unit.
18772468	2.1327264 6.4647713 -6.742716 -2.5138078 -0.52803296 -2.0171437 -8.078382 1.8141203 -4.2950544 2.30812 5.5334673 -8.585563 -0.7589153 8.832566 0.20400545 -0.63501936 6.564377 0.5155835 -9.292654 6.4411583 -5.017346 -0.56346226 -3.7257683 -5.5908794 -1.6799881 0.39931798 -0.27258766 7.132638 -2.73167 -4.891282 -2.177139 0.6725033 4.1109505 9.040269 1.0786211 3.4717324 1.283785 1.7304523 0.87651664 -0.1584089 -4.6787524 0.31386644 3.731572 -0.5463116 -3.3754463 0.15317519 7.7490435 -8.529741 -2.232362 -0.6581919 5.2682 1.1146744 3.1110802 3.5377176 -1.0182469 3.7249131 -2.8956373 -2.9005435 -4.1328 -3.1465857 3.0056567 -3.1990314 -0.344659 6.0362687 -3.1544378 2.3417938 0.4822047 4.0461173 -2.0772667 3.4837322 2.2464492 2.931418 -1.1904694 -2.5991118 -1.8761437 -3.390581 -0.95431364 6.657169 9.963636 6.8612256 -1.4236801 -6.047758 -0.43366405 5.1890864 1.8376772 -3.7607598 -0.3047074 1.6100966 11.984681 -4.848847 -4.1710534 -4.481482 -1.760345 3.0965772 -3.2337427 5.489439 -0.7965277 -2.7426522 -4.7112026 3.499457 1.4983718 -6.1092725 -6.678857 -1.3562052 2.222239 1.1334295 -1.0151895 -1.3766074 -2.2001007 5.6332293 -3.4806395 -0.79507977 -2.823668 -2.1598904 3.7845652 -4.2604165 0.29665473 0.7317831 1.6488228 6.0866375 1.7158631 -4.6191735 -5.857578 -1.4039191 4.853874 -4.2478237 9.240263 5.133922 0.35527214 4.352073 4.5371723 -0.983122 -10.835392 6.3381553 9.161099 1.1665422 1.7264166 -1.1692967 3.6109307 4.8613253 -1.4493505 0.26635975 1.8343011 4.1582866 7.8979406 -5.2684736 -6.7710795 8.160055 -5.07549 1.2269216 4.122206 -3.576178 -5.557 0.66158205 -2.381277 -1.3481963 5.0238037 2.9936612 0.08800119 -5.205407 -2.904849 -1.2086493 -10.070796 -2.0942535 0.1062641 -8.746648 13.061777 4.589532 -2.3933778 -3.1991973 -3.6921349 -2.0771503 9.500808 -1.7962651 3.6416974 -2.0548086 4.4250402 0.9843813 -4.2800794 2.3647141 6.177395 0.6132188 -4.178292 -2.7157378 6.210161 0.98250353 -5.6190844 3.1566286 -0.44529912 1.6929204 11.53142 0.93389034 3.3124824 -3.950045 -6.063727 -1.0865462 0.892213 -3.0751445 -0.24462476 -1.2228976 3.3852217 -6.484256 1.391523 2.2363043 0.30166218 3.3030438 0.7477117 -3.8464112 4.888766 3.3116837 -1.1101851 6.3555536 4.05075 4.349208 8.578183 1.8056575 -2.6171045 -0.83463097 -4.206425 1.0076072 5.2307777 -8.044486 -4.750602 -4.5400553 -7.3548436 -2.1397355 4.386159 -6.9203887 0.20212606 -2.8613274 3.0368166 6.1506815 2.3864262 -2.082028 -0.64932555 4.3182874 -1.3606615 2.3741078 1.4999398 -0.41541487 0.9831139 -9.677588 -5.6194873 3.315887 -4.139537 -2.7586231 7.6139283 2.159181 -6.0525155 0.76773214 6.1671343 6.378709 6.2722874 -1.0078189 -6.4423018 0.8329956 6.046447 -4.2008357 1.9170313 -8.808513 -0.75115085 -2.4302945 -6.5297756 3.8337946 -7.0076933 -2.1515942 -0.2611838 -0.07293886 3.9137836 5.0749435 1.5474858 -0.8054817 2.8569367 9.848409 10.58565 -7.264735 -0.20035274 1.8051587 -4.7976146 -4.28308 -9.705197 -5.218824 -5.2179303 4.489337 3.5874658 -2.218735 2.2243397 -0.7991077 2.0538592 -0.33047754 3.9021864 -0.6704765 6.3708982 -3.5736008 3.449325 -5.8860183 1.9284436 3.9393995 0.61310214 2.3577318	Fluthiacet is a thiadiazolopyridazine that is 3-iminotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-one in which the exocyclic nitrogen has been substituted by a 5-[(carboxymethyl)thio]-4-chloro-2-fluorophenyl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding methyl ester proherbicide, fluthiacet-methyl) for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is an organic sulfide, a monocarboxylic acid, a member of monochlorobenzenes, a member of monofluorobenzenes and a thiadiazolopyridazine.
5368910	0.622642 2.0169961 -1.0280575 -2.1932151 -3.2013133 -1.7482361 -2.4254189 -0.44840002 -2.763206 2.8825233 2.6531034 -1.9799082 1.9737852 2.9917037 0.4791941 -0.6501535 1.5962291 -0.9618889 -3.338792 0.8622548 -1.2917978 -1.7589446 -1.7523782 -2.6004183 -3.1998744 -1.0364821 1.7635715 5.040637 -0.6526702 -0.70402443 0.16793032 -1.0950531 -1.6750097 0.9123551 4.192349 1.4626133 -0.025002927 0.24442914 -0.24075355 0.5341283 1.7770408 -0.5781256 -0.040456533 -0.2724757 -0.88126385 -1.0049286 -0.053815514 -1.0464016 0.30715746 0.9681462 3.1251848 -0.28435984 1.2100317 1.4044905 0.7982479 0.07894476 -0.44016775 0.49179626 0.59571946 -1.4903351 -0.23285648 -1.9431065 -0.3456744 3.8412788 -0.4393072 1.530096 1.977669 0.42363334 2.0112658 -1.3942968 1.8005307 2.7618468 -2.9509544 -0.8086082 -0.53691643 -0.41318965 -4.4584947 2.1186585 1.4991202 1.3515905 -2.4606586 0.92053133 0.17274372 3.0749812 1.3210646 -1.9665399 -0.69231075 -1.628197 3.8820467 -0.7052104 -0.7597314 0.54969543 1.6183739 1.1017507 -1.2892962 1.0385936 0.23944607 0.054715298 -0.4986071 -0.22336927 2.8569841 -2.2349298 -1.9832897 -1.3544538 -0.7957357 0.67458016 -2.4554322 0.09006667 0.5794652 1.1529053 -0.82558346 -2.027679 -4.0329905 -0.6825155 -1.1479735 -0.84805334 -1.6696492 1.3508016 1.3226087 2.4813511 1.257767 0.23716784 2.1843069 0.6527838 0.7258594 -4.1567454 2.8227744 2.309601 -1.2924134 0.19315034 2.252142 -1.139283 -3.3982651 0.89307594 1.2714696 -1.4801619 -0.46295443 0.8528451 4.1170235 0.5983045 -1.0320588 -0.4006679 -0.68772095 2.4483051 1.9676136 -6.007732 -0.011405557 0.822787 -2.3688447 -0.3230942 -2.8925564 -1.0161425 -4.1723433 3.0592427 2.5029316 -2.1058064 -1.165305 3.3070204 2.289711 -1.7418004 -1.7700483 3.037204 1.4617473 -3.2379692 -0.24678728 0.33813983 0.5626544 2.5360582 -0.8587235 0.67892873 -1.6716601 3.6369553 -0.78799874 1.1909922 -1.6487626 -0.7339129 3.245757 2.3116508 -0.3158585 -2.1394136 1.5171994 0.746621 -2.3893409 -1.0797639 2.3338013 -0.2236284 -4.301861 -0.21478081 1.364248 1.8218143 1.4524021 3.6567307 1.1661234 -2.1438255 1.1145419 0.36547917 3.2154331 -0.23685369 1.8601326 1.5556393 0.5184994 0.33499086 0.49125144 0.8169953 -0.8109836 -0.97123134 1.0991098 -2.1492538 2.156699 -0.5110026 0.11145115 0.27463186 0.39887553 -2.021858 0.6641863 0.17558 0.80935407 -1.6643542 1.5083196 0.22761235 -0.18166083 2.6791844 -0.52203023 1.4581385 -3.8787303 2.096306 -1.62212 0.95884746 -1.9586015 2.5617018 0.5287814 0.9742424 1.2212763 -2.2721162 3.028858 -0.9449377 -0.48884407 -1.7354833 -1.5372691 -2.9065704 -1.161778 1.287423 1.6157342 -2.1640556 -0.12011182 0.944692 -1.8409786 -0.34802216 -1.759138 0.7435149 0.65545374 1.5118811 -0.27427807 0.88150626 1.1043305 -1.1574316 1.7813802 -0.1910223 -0.3396807 0.31802958 0.4316359 -0.76884 -1.8773935 -2.4165826 -1.3458811 2.4688835 2.5141358 0.631891 1.1786228 -0.25086266 -1.8252506 -1.6518006 -0.3235215 0.89011186 -0.65183043 -0.6124519 1.0735033 2.6493182 0.8304236 -1.571449 -4.850542 2.7093203 -1.8271466 2.148387 0.893362 0.3235898 -1.7620279 -0.105160534 1.836532 1.9767877 2.1652107 1.5672783 1.0149424 -0.9370151 -1.2492753 -1.6566654 -0.26466483 0.7884321 -0.5560746 0.7472178	(4E)-2,3-dimethylhexa-1,4-diene is an alkadiene that is hexa-1,4-diene substituted by methyl groups at positions 2 and 3 respectively. It has a role as a metabolite.
447718	6.7733407 4.955447 -1.9326603 -3.1920028 -4.5369534 -5.1473737 -3.8503416 1.1913793 0.30246395 8.691013 5.5032063 -7.9792023 -2.0179296 8.041333 0.087654136 1.067026 9.582346 -2.7563004 -8.521359 5.634578 -7.6178985 -7.6241 -9.099731 -2.3202658 -9.317341 3.9585104 2.829697 15.72477 -1.271329 -6.7301073 1.6108575 2.5624726 -1.9275676 7.620959 11.644849 -0.471985 -2.036166 4.802549 -5.2146244 1.7219199 -7.2746067 1.2244655 10.909056 -0.27967197 -3.9851966 -1.5269003 3.0129416 -0.61406636 -2.5045998 6.0582504 5.121016 -3.281667 4.8731446 -1.0326548 2.7381408 5.707948 1.1912649 7.069222 -1.2140069 -0.8273115 6.6195493 -8.812599 -1.3487561 11.741095 -3.9113371 -1.8119972 3.011756 4.5495286 3.8710015 -5.54109 -4.768473 3.5214956 -6.259854 -0.17254938 4.00025 -6.1527224 -2.9641604 9.771429 3.827011 4.265324 -4.63158 -2.8524709 -1.8307528 8.762334 3.510366 -8.167253 4.9933057 -3.499607 13.372163 -5.013976 4.2040315 -1.4610834 -2.7642155 3.1455235 -3.0608575 6.387576 -1.4261551 0.30972576 -4.0317674 -1.9758246 1.6328819 -8.11921 -9.430695 0.24086535 4.69568 5.2428226 -9.510125 -6.5697217 -6.0455494 8.713804 -8.637888 2.8089335 4.7961216 -0.08897777 6.652431 -6.7183104 -0.47550154 0.77055204 6.0661263 8.797282 3.4506423 3.8381567 -5.3493443 -2.828013 6.132889 -11.278449 10.327372 4.9057055 -5.2286234 7.4653068 4.789716 1.8502637 -10.998072 3.137754 8.450384 1.3313637 6.2174134 3.7436054 10.428321 6.761162 -6.2942295 1.7017097 2.0002575 6.0315447 1.8521379 -5.9156604 -7.738617 7.695187 -4.883834 1.4603271 -3.6724613 -1.4830265 -7.1701045 2.5497491 4.806723 -2.504241 7.1656027 5.4003115 8.480068 -3.232642 -9.300532 1.4116797 -7.941404 -5.0042014 -11.906008 -3.8543775 10.641138 3.7803395 -5.57314 -2.675109 -1.7582512 4.0255866 2.1907482 1.909214 -3.48201 -2.9795463 1.5291119 10.053827 -4.5691767 0.16858396 -1.6660765 5.416096 -7.4147806 1.6031332 6.351393 1.3860518 0.07081738 -2.1642709 2.7254093 4.813409 8.336777 8.526538 5.481593 -7.3824897 1.2197121 3.562148 6.2142687 1.7677486 3.4641247 4.098678 3.4311917 2.603271 6.571623 8.429442 4.670193 4.7139697 3.6089935 0.23584619 1.7425832 7.217484 1.0849712 -2.745565 -6.543023 -6.403614 2.6183958 2.1303606 0.49785736 -6.002303 0.3172352 0.33001947 4.391031 -4.938976 -4.9876757 1.2449046 -1.0842426 -7.258767 -6.066101 2.0996165 -1.9859909 7.533702 -0.68655044 -2.1244655 2.7903852 0.22836137 2.3316915 4.1664786 5.4495173 0.9513887 -0.9756532 -8.533265 -6.5444045 -1.4719334 -4.4210014 2.8437896 -4.8522077 -0.61478233 -1.1196529 4.7063823 -4.1848927 -4.9924483 5.5974 1.0195411 -2.4421122 3.6177137 -0.10821526 7.976392 6.232247 -5.4464617 -0.8843794 1.8055845 -6.320897 1.4057547 -4.264748 0.73380387 -4.1280823 -2.6973736 2.3338158 -3.959378 7.3143625 -0.49592665 -2.5049033 -1.9005828 -2.3677456 5.4932027 9.423969 -0.5038832 -2.601976 -3.7103064 -2.8125055 -7.423504 -8.716045 -3.886613 1.3640755 -0.4376561 1.4049087 -8.757136 -11.237872 -3.6924284 10.437228 3.9143782 4.1193376 -2.1042545 12.469355 -0.1879227 -4.1853466 -12.934881 1.2456324 -2.9007213 2.454302 5.8935156	3-deoxychenodeoxycholic acid is a monohydroxy-5beta-cholanic acid in which the hydroxy group is located at the 7alpha-position. A structural derivative of the bile acid, chenodeoxycholic acid. It has a role as a human metabolite. It is a monohydroxy-5beta-cholanic acid, a bile acid and a 7alpha-hydroxy steroid.
24779338	8.533067 14.402386 5.026603 -13.374031 5.741215 -10.944757 -9.32632 7.857054 -15.969278 11.777718 24.083588 -15.821252 6.8549333 2.4429073 0.8685361 -9.5433235 1.74865 13.687739 -26.483274 2.3527086 -7.4897184 -7.1977725 0.4085766 -23.04283 -12.040386 15.426894 0.1526547 25.131887 -13.021628 -14.428336 0.6678452 -11.942966 -7.2527385 10.466266 24.293205 15.735215 -5.7369184 30.610119 -3.0252566 12.2950535 -2.4320652 -20.948175 -6.017075 -7.1252527 -22.944555 4.3373103 1.0671513 2.9740047 -3.2092597 8.915735 20.427279 8.024883 16.857145 9.510348 11.554229 -17.368526 -0.115657784 -1.5080757 -2.0104659 -10.932662 -1.0197523 -23.654556 2.4516015 28.459143 10.733656 3.589608 2.2414129 -4.842151 11.945021 -14.389009 3.190378 -2.9865763 -11.091735 10.959255 -2.453463 7.7788196 -8.805815 17.041706 6.9947114 6.9821324 -11.768828 -0.29349655 2.9078944 18.047367 3.0611422 -1.1608626 6.297924 5.4459467 28.785496 -15.536763 2.593639 10.293226 17.84004 -6.9745207 -5.3761525 -0.82489604 5.7096205 -0.33322245 11.799341 14.850378 12.720307 8.749948 -9.958727 -1.8486133 -22.871983 11.215529 3.308828 -2.2210298 11.302735 23.468393 -14.231275 6.2690587 -24.717043 -6.64504 4.9545636 7.7404923 -11.965272 11.403181 14.644307 19.930458 31.997437 3.3556552 -7.5183015 1.1193078 15.681122 -45.991768 23.894447 31.05872 -2.8727477 23.100197 24.972292 -18.791613 -11.016221 9.845835 18.262154 -4.7110353 10.941396 3.7036886 29.606659 5.960293 -12.206937 2.5031493 3.5465276 9.21449 25.902666 -34.457184 -7.1860285 28.113968 -20.34358 0.41087586 5.440803 -0.48791447 -21.77736 4.49827 -10.639438 9.356094 6.0395455 24.61534 35.447098 -5.0862904 -22.218798 11.209297 -11.664633 -14.928956 22.653566 1.055495 8.977723 23.867887 -10.62324 17.019995 10.97826 21.728928 -1.5842731 4.9806437 -3.1955564 0.73291886 34.354763 8.165544 -20.727592 -21.880598 1.337409 6.6496315 -10.796538 -3.9944093 16.806757 8.327945 -7.9514055 0.80060893 10.19271 16.650398 7.21756 30.151249 -2.1118622 -3.655765 2.2400436 6.12831 6.535389 12.986208 10.617826 5.8919973 -11.510956 -0.17222586 6.744089 3.5349698 10.323512 -11.28884 1.0951985 -5.851676 3.9083154 0.6287656 -12.223368 -0.52616704 11.843389 -20.726238 0.15474857 -3.031485 -4.9914947 -5.251834 20.69217 -8.413774 -8.852301 17.840965 -13.45491 7.718912 -39.196205 4.79569 -16.191238 -3.5279467 -9.77035 13.160871 9.061469 7.493497 -7.750634 -13.811696 6.380209 1.2381834 26.996824 -3.5923986 -15.930259 -5.1218715 -2.5599961 -3.2624233 7.705809 -8.215566 5.810454 9.156516 0.46173048 -1.6392483 -6.986827 22.91275 13.581515 3.2757587 0.7940498 2.4490037 6.5216985 -7.905516 15.979893 -14.072058 -17.317616 -11.928946 9.532837 -11.29774 -4.0714526 -12.360249 16.235882 0.94400144 7.6253524 -12.700366 17.945389 -7.2031507 -12.615208 -5.3410606 4.7499347 3.44719 3.0220566 29.744596 -5.329978 -7.769967 18.001291 -10.242196 -9.440072 1.8483391 -11.644663 -0.43368733 19.012476 13.374723 6.512005 -9.251076 13.144947 12.641934 15.496271 7.045222 13.611398 -3.9460125 14.093588 -11.332316 3.8867838 5.2426744 5.543234 9.763635	1-octadecyl-2-[(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-40:5 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It is a phosphatidylcholine O-40:5 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
151243	-0.9117064 2.6907165 -1.6468163 -3.1334233 1.6858387 -5.945143 -3.2799714 2.3736687 -3.6626005 1.6083269 3.4509223 -5.882781 1.3205951 1.6903304 0.45142195 -2.1375673 -0.035690144 0.0596655 -6.721998 2.7188165 -3.5231373 -2.927106 -0.8886827 -4.355512 1.0816015 0.7287291 -0.16634876 3.099547 -2.427557 -3.013645 -0.22041512 -1.724756 1.7653743 1.6549331 0.44881177 1.4315537 -0.059366427 1.1209345 0.844666 2.0636292 -1.9014589 0.7602391 0.42690977 -2.3776047 -3.43243 -1.4634534 2.0637915 -0.31402457 -1.6592784 3.246727 3.0382524 1.2502055 0.13151352 1.7608467 -0.7650687 -0.17080322 -1.155134 -3.0202177 -1.9392836 -0.93968534 -2.2175624 -1.1146548 1.602484 1.2732342 -2.0947478 2.3944712 0.8148107 0.94978464 -1.805544 2.575711 0.9026372 2.3529866 -2.463499 0.5576417 -2.127252 -0.9137974 -1.7597872 2.3285027 2.2973204 5.018458 -1.020461 -2.357982 -0.7326915 0.8521304 1.0298225 -1.1942439 1.5422955 0.2624007 3.4503562 -0.81950283 -0.88752776 -2.4949384 -1.6311395 1.080879 -0.24921367 0.25372356 0.052611887 -0.14308354 -4.7057343 0.21949066 1.2098392 -0.5726155 -3.1680722 -2.114722 2.495496 -0.7231726 1.0316032 -1.654398 0.34035513 0.36745647 -1.9768777 -2.8487704 -3.483824 -0.1682683 3.9215612 -2.1604881 4.505982 0.8390036 1.3373595 3.3795567 0.21058099 -0.5570474 -4.1714153 -0.27936894 3.2840114 -3.3668947 2.9511876 5.3920536 0.66682494 -0.46152085 5.2413325 0.68511295 -3.3751593 1.5041575 3.74742 0.76577836 -2.047196 -1.3659449 3.6254299 0.8298626 -0.3306519 -0.67706466 0.6349879 2.7714174 6.671513 -4.743807 -0.9435086 2.0975301 -4.3660526 1.1709396 5.185738 -2.0680168 -5.752506 0.77573395 -1.7722726 1.3146973 3.4515219 1.3429738 0.78225774 -3.6742067 -2.0013568 -0.7131814 -0.8447528 -3.3349595 3.365098 -2.8285277 7.6056314 2.1275797 -1.2049278 -2.2560422 -1.5570705 1.3407623 3.5812426 -0.48970425 1.2597789 -2.4970536 5.012506 0.66495395 -4.865357 -3.4303799 4.5786557 -1.3185785 -4.6092243 -1.2668122 3.7778795 1.1402185 -3.3889492 0.14501895 0.7892533 1.6241084 5.5420175 0.8430566 0.37238353 -2.297048 -3.9561567 0.8783343 1.703949 1.0337633 0.4981656 -1.6090603 -1.7173791 -6.0290413 0.7124213 0.9246908 0.78681207 -0.52560675 1.1754564 0.17335002 4.008407 2.1088948 0.26634836 3.2016008 0.68186307 0.38347924 1.8764093 1.8277702 -2.7226684 1.5952295 0.8620776 -1.6237019 0.42902827 -4.0350065 -3.8215125 0.015537739 -5.9436836 1.0337003 1.0637884 -2.131981 -2.8002634 0.42331436 0.7197288 5.353097 -1.2335298 -1.8139782 -0.55508125 1.5386201 0.6729539 -0.08903034 1.2132617 -0.88993514 1.2079105 -1.0255393 -0.91042864 0.0975314 -0.034414977 -2.9006398 0.32254538 -0.39179957 -2.1632147 1.7899318 1.9658968 3.2675705 -0.3061649 1.5520836 -2.443122 1.4889265 2.9319773 -3.8337355 0.7379749 -2.4145503 -0.41151008 -2.9370682 -2.2726278 1.2686876 -1.2001708 -0.23043998 0.88409126 2.2433605 1.9304173 1.5165431 -0.95989674 -0.46228606 0.5626419 3.9695022 5.1387115 -2.4789371 1.7614194 2.815185 -0.38116512 -0.32657203 -3.730768 -4.751084 -2.13805 3.1167698 3.5419035 -2.3503108 2.5702922 0.5655003 3.0718493 -1.2027155 3.3426633 -0.21570183 3.0545106 -1.6712997 0.021159079 -3.5258534 2.243753 0.17976949 0.80596584 2.7013507	L-tyrosinamide is an amino acid amide that is L-tyrosine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-tyrosine derivative.
234237	1.2612698 2.7699616 0.24268986 -3.7362523 -0.09393571 -3.0509613 -1.7213001 2.1828134 -1.8664396 2.1281936 2.7709324 -4.520141 -0.101678476 -0.8353049 -0.849684 -2.124963 -0.41474682 0.8755479 -4.983267 0.10293394 -2.4853187 -3.074957 -0.38386375 -5.663896 -1.9465909 1.0816157 0.87236583 4.668222 -2.6120539 -3.4346914 0.73547226 -2.585668 -1.6140586 3.1924014 3.830485 2.8083942 -1.5670905 5.8308063 -1.0230429 2.538302 -1.0807241 -1.2855628 -0.28119025 -2.3233588 -4.3832045 -0.25820184 -1.1837119 2.0294821 0.46851096 4.601951 3.618904 0.7973779 2.107812 2.4035764 2.3948588 -2.7941647 1.6641253 -0.6485417 -0.17723998 -1.8420482 -0.8816916 -5.2440386 2.2154498 6.231839 1.7189271 1.3968945 1.2544713 -2.3958395 1.5335634 0.55362356 0.44363254 0.48125988 -3.6959484 2.8115628 -1.8462865 0.7060574 -2.3009777 3.5467696 1.0627255 1.2538939 -4.4540644 -0.8473645 0.33953923 3.0979528 1.5394602 -1.8516555 2.5023556 1.7830293 7.366151 -1.9629327 0.34482923 2.1865087 1.3251461 0.00971435 0.18265869 0.17601787 1.2583474 -0.6427027 2.4415486 2.0680876 2.96643 1.6657704 -2.7864416 -1.6764226 -3.5552824 2.1273508 -0.8003766 0.29782304 0.24723181 5.1892433 -2.7907593 0.5608564 -4.8130255 -0.6765794 1.6846752 -0.91339594 -0.6303161 3.2403286 2.7398593 4.34449 4.0680175 1.9867744 -2.4480383 -0.6126635 0.5733203 -6.479288 4.5405097 5.797941 -0.56708336 3.395912 5.8788066 -1.975348 -4.0021634 3.499289 3.9520447 -0.47155064 0.7829954 2.301947 8.099727 0.7143996 -3.824296 -0.19924794 -1.3657563 2.8552115 5.3902845 -8.544872 -1.6052346 4.355854 -3.6204488 1.4181086 0.56215423 0.33701253 -4.470467 2.19008 -1.1598804 1.1315587 3.7612228 5.0544434 6.974269 -1.0096782 -5.937753 0.87374353 -2.4704413 -4.321947 3.175448 -0.46843064 4.696039 4.041006 -4.3144794 3.5004086 2.9620435 6.4806356 -0.11748259 1.2741958 -1.713738 -1.0401694 7.0999565 5.0596933 -5.653239 -7.3474913 0.70646286 0.55445164 -3.9643986 1.0000193 2.8709497 2.095253 -1.8171842 1.5119364 2.1245704 3.7191453 1.3777276 6.6081223 -0.887824 0.042264447 0.61693853 0.06068082 1.9410175 2.8834195 1.5851057 1.2585554 -3.031496 -0.4929522 1.189111 3.1824963 0.8093183 -2.8894596 0.33892298 0.43992728 0.73596245 2.0419898 -1.5289446 -1.1552613 1.3865799 -4.403547 -0.35153142 1.3115977 -2.9724238 -1.0963767 3.9538126 -0.83313483 -1.3954748 3.2159474 -2.60187 2.7194598 -8.59146 0.79217035 -2.487648 1.814759 -2.6390488 3.1379666 0.7893003 1.8304845 -2.1180394 -3.2788055 1.6726364 0.6127589 5.1445737 -0.27584413 -3.2151506 -0.9397668 0.33347595 0.4691519 1.8738704 -1.397917 2.7416465 0.7321 0.7458189 -0.54294527 -2.317814 2.136632 3.0045063 0.60697454 0.012169044 1.5594022 -0.20985357 -1.5292449 2.7692533 -2.798194 -1.9922578 -0.86464965 1.2178243 -2.6191502 -0.6993129 -2.6457613 2.7734063 1.3072459 -0.07296114 -1.7712634 3.3233602 -1.9995495 -1.1382098 -2.6623697 0.6705554 1.7382166 2.565436 3.8056684 -1.9341042 -2.2585888 2.9043775 -0.7201983 -3.4630256 0.012406349 -0.987182 -0.38106352 4.519648 0.7624295 0.9112087 -1.1976229 3.2768 2.1041062 4.1624823 1.676516 4.568185 -2.0699904 1.2668772 -6.6260924 1.0575634 0.046903305 1.7313255 3.1882157	3-hydroxynonyl acetate is an acetate ester resulting from the formal condensation of the carboxy group of acetic acid with 1-hydroxy group of nonane-1,3-diol. It is a secondary alcohol and an acetate ester.
2812	-3.2541504 9.120951 -2.8502276 -3.490111 2.2134094 -8.439342 -12.125201 4.047073 -7.7868876 3.5825498 7.0037646 -4.499205 1.5023068 7.1940727 4.5761905 -1.9983594 2.5982087 1.5551592 -11.533989 5.556801 -8.790013 1.3590322 0.40581134 -7.26279 -0.6308149 -1.6351752 -3.5119739 8.006085 -1.0728327 -7.3058467 -3.3126163 -1.6824989 5.3680964 2.2872245 -1.8660796 4.871566 8.83634 0.99389774 0.6909631 -0.71758723 -5.563529 2.0269873 6.3040524 -4.041372 -6.471149 -4.476738 11.301824 -6.539768 -2.2781694 0.33026904 9.5456295 1.6261605 6.4066334 1.3444822 -3.8667216 0.31109148 -4.385023 -7.6973853 -8.426328 0.24724676 1.0290396 0.3942408 1.7136868 3.2814045 -1.4451447 4.4666324 -3.2942078 -0.9269465 -1.4148569 3.5543146 -2.1892684 6.653296 -2.0758255 1.8686678 -2.4937613 0.5164194 -2.8515334 6.297306 6.2031007 7.367846 5.1171985 -2.2165325 4.9084 -0.3084534 -5.195208 -2.8556254 5.1318 -3.6362588 9.448439 -1.1101413 -1.5150255 -12.311754 1.209158 2.2379088 1.2909302 2.0363057 -3.3661249 1.0715423 -10.227837 -0.20461464 -4.9681954 -1.4758148 -4.0661936 -3.2031398 3.6657772 1.3645525 1.263819 -4.5094123 2.3649235 3.3966136 -1.7623326 -8.722167 -5.662601 -4.7542768 6.0602202 -4.2216287 6.30075 2.6761856 0.57027924 4.991693 0.22463441 -3.8309236 -6.988403 -1.4923432 9.205564 -6.9557967 3.958435 6.139057 4.2165413 1.0512779 5.9179296 -0.7141142 -9.734614 2.8805306 6.698106 5.427975 -3.9184859 -8.084777 -1.339233 4.1163487 -0.5669762 2.3394613 2.9867494 4.669752 13.93577 -9.6567135 -2.070463 3.0965662 -8.771549 2.7502801 14.57673 -9.681713 -13.753691 3.2804854 -2.3886614 0.5577789 2.6755013 -1.2962534 0.27332622 -10.133716 2.214087 -2.1006873 -8.1181135 -2.7855523 3.4785511 -4.4732647 16.355425 4.8363805 -3.7632105 -4.8693185 -2.405629 -5.293756 9.805098 -1.3596214 8.758799 -8.234837 4.1358566 -4.6338477 -8.740683 -0.07685259 11.553699 0.23598535 -4.8478928 -2.5104737 7.1461406 1.8381181 -11.099677 4.115756 -5.004303 -1.4227374 12.529026 -4.3389306 -1.292455 -5.4168496 -5.7414026 -3.4848878 3.9543428 -2.5003474 -1.7144173 -1.113297 4.136212 -13.9977665 3.2808955 2.54337 1.0361991 2.8202713 1.5605721 -4.7558594 9.713498 4.1246676 -0.6260662 11.029444 3.3403032 5.0811725 6.4397216 2.426014 -5.145264 4.8897595 -1.5121542 -3.340554 6.9581757 -15.8362055 -8.06583 -6.667354 -9.520257 0.9887963 7.4531784 -4.471528 3.4296906 -4.3009653 3.1839914 13.866329 5.2660103 -0.1266101 -4.0074134 -0.14459293 -4.172455 1.9359838 1.6790066 -0.037033856 0.040568717 -8.360901 -5.5326176 1.3681335 -3.1002414 -2.6409326 5.6987147 -0.89227295 -9.763269 2.3468952 2.6404092 10.578114 8.623283 -3.5172434 -6.5674715 1.0310422 4.5685277 -5.4426374 -1.0197014 -7.4240828 -3.4954643 1.3731294 -8.433047 4.188333 -8.421733 -4.776775 -5.03844 0.26494196 0.492555 7.2425027 2.8394473 -3.0660458 2.7143264 9.94062 14.697231 -8.35221 4.188172 7.677889 -3.0298893 -1.0987694 -8.374647 -11.399103 -8.356924 9.399775 3.42561 -1.9468533 5.924496 -3.9310286 3.1105554 -0.9224664 2.5416877 4.642337 6.8205466 -5.33884 4.210558 -2.941878 1.697862 3.076686 -0.3945519 3.0097864	Clotrimazole is a member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to a nitrogen is replaced by a monochlorotrityl group. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of imidazoles, a member of monochlorobenzenes, a conazole antifungal drug and an imidazole antifungal drug.
25945	-0.26198724 1.5983245 0.49679303 -2.0330427 -0.33972085 -1.8961502 -0.21925488 1.4991269 -1.087254 1.4189005 0.6707684 -2.6598165 -0.57568103 -0.31604573 -0.36405376 -1.7115542 0.7072586 0.2710896 -2.9732637 1.1179445 -1.5840123 -1.9391623 -0.91490054 -3.5489213 -0.64991266 1.5499295 0.63383 2.2212894 -1.5619158 -2.5055275 -0.4457325 -1.3779026 0.43758678 2.4742198 1.8834822 1.9125493 -1.1824425 3.93828 -0.2503305 2.4197934 -1.6243873 -0.9627671 0.32869175 -0.4527429 -3.2263494 0.7940385 -0.19823916 1.3563685 -0.22238725 2.504345 1.1828008 0.79868424 1.4234463 1.9711505 0.8443302 -0.9130615 0.48290613 -0.16482821 0.2496373 -1.3681674 -0.25464576 -2.6037118 1.223646 2.812917 -0.13824499 -0.05419576 0.5542359 -0.17839283 0.7915043 -0.54227674 0.8357326 0.89895976 -1.4282892 0.89749396 -0.8643546 -1.2088546 -0.8146584 1.9270837 0.2922052 0.3118671 -1.3794678 -1.8066173 -0.5148766 1.3689313 0.9541411 -0.23331119 0.05948118 1.5297261 2.750526 -1.1982217 -0.16491804 1.3579843 1.2983028 0.49374658 0.23028637 -0.19846857 0.35087764 -0.26936942 0.19545564 0.87650484 1.0468768 0.6065328 -2.2624974 -0.9967934 -1.861656 1.1146357 -0.3118382 0.89963526 0.87293816 1.8900422 -1.3901732 0.7840444 -2.0794415 -1.1331487 0.35330853 -0.91187596 0.15225375 1.4860594 0.38626036 2.9387267 2.2072933 1.1985006 -2.4389215 -0.36916146 0.36744988 -2.6128316 2.3077424 2.4939294 -0.7344079 1.2274624 2.450172 -1.1120402 -1.8562504 1.1008191 2.4656816 0.17899184 0.8258503 0.59878474 5.6449804 0.7448858 -2.239915 0.60348815 0.30439302 2.080972 3.5452049 -4.355116 -2.3418827 3.0292091 -2.3149338 1.4624338 1.4659805 -0.5502036 -2.7736678 0.83662945 -0.88062376 1.2988104 3.1199107 2.9712443 4.6576233 -0.49634874 -4.2293987 0.2995093 -1.5941077 -1.9175777 1.4325722 -0.79582095 3.5671 2.2206743 -1.7816888 1.8672262 1.3367075 1.9034972 0.9396938 0.21445647 -0.84357274 -0.18837224 4.226301 2.4559867 -2.8059957 -2.936729 0.5324217 -1.0179135 -2.4673657 1.0407408 2.1162336 1.1626514 -0.70765084 0.27734578 0.8002008 1.742173 2.2365813 3.3070698 -0.098945916 0.25804797 -0.710014 1.1596391 1.5074387 1.8773512 1.2905835 -0.07694468 -2.438506 -0.2979314 1.3370304 2.8271306 -0.08383249 -1.7535439 0.43341485 0.22268987 0.52785754 1.0593724 -0.1364337 0.6706915 0.5870191 -2.668233 1.4300071 -0.8375175 -2.805194 -0.78215617 2.8973546 -0.9835498 -1.0085418 1.843387 -2.10933 2.733591 -4.264775 0.06690627 -1.18158 2.0013576 -1.4378946 0.96999913 0.21393058 0.31002182 -1.8400042 -0.9850469 -0.2768542 0.33267358 2.9154458 0.39424694 -1.7816664 -0.008798234 -0.06803839 -0.7367 -0.18843034 -0.24701527 1.5201846 -0.5018962 0.60800374 -0.44439012 -1.5720611 0.9428164 2.928817 -0.06640678 -0.9205879 0.6835084 0.6483412 -1.179105 2.4447749 -2.208835 -1.9186461 -1.520115 0.19387572 -2.8178341 -0.2882971 -0.56930417 0.792681 0.24579522 1.629397 -1.5206187 1.973567 -1.4699194 -1.5477505 0.15392062 1.6833811 1.3795632 1.5806975 3.0972877 -1.167937 -1.4874283 0.2113573 -0.9850878 -2.1506038 0.22741863 0.46231142 -1.3724066 2.5709314 -0.7174095 0.08822531 -0.14683951 2.6422272 1.3338045 2.8304157 -0.35334313 2.3153713 -0.55645776 0.46148765 -2.9675527 0.9949118 -0.2372599 2.7059987 2.171397	5-hydroxypentanoic acid is an omega-hydroxy fatty acid consisting of pentanoic acid carrying a hydroxy group at C-5. It is an omega-hydroxy fatty acid, a straight-chain fatty acid and a 5-hydroxy monocarboxylic acid. It derives from a valeric acid. It is a conjugate acid of a 5-hydroxypentanoate.
62481	0.116424516 0.5610198 -0.8291755 0.5286899 -0.4127883 0.73730445 -0.56051934 0.49035594 -1.042706 1.6035693 1.5825324 -1.0594237 1.2882774 -0.64186275 0.57256305 -1.2374306 0.35291758 -0.12621191 -2.3253074 1.4543747 -0.27514994 0.8273373 -1.3535968 -0.5975817 -0.47396153 0.59754485 -0.08333271 0.2560145 -0.20639785 -2.1856415 -0.5780046 0.112667546 -0.4095765 1.4102997 1.0846956 -0.72028077 0.2944713 0.64795166 1.231502 -0.95097005 -0.5145825 -0.32559952 -0.35077405 -0.022344925 -1.1421643 -0.083322115 0.8702818 -0.9639754 -1.6852146 -0.32944337 1.5091298 -0.12726304 0.21235831 0.43126583 0.021869943 -0.15374602 -0.4589908 -0.951792 -0.2313357 -0.18398575 0.21551026 0.20442295 0.14698192 0.7963697 -0.51598346 0.63695955 -0.018135346 -0.06739066 -0.15675843 0.15455297 -0.013610467 0.6413595 -1.1115439 0.20654298 -0.77362144 0.38001597 -0.72448987 -0.58763874 0.5996754 1.3812294 0.2237107 -0.14311568 -0.50313026 2.241829 -0.67622405 -0.5498267 0.48845932 -0.19813868 0.68729323 -0.23972988 0.19683816 -0.7746656 -0.28515175 -0.010346495 -0.010780722 -0.007849298 0.7458283 -1.6672411 0.04259015 0.20756313 0.12288757 0.7046719 -0.048447005 0.60005677 0.13344172 0.22852331 1.1764795 -0.5474407 -0.75964123 1.6775695 -0.9567484 0.3858869 -0.44961447 -0.272096 -0.4822847 0.8642178 0.19522813 0.22515628 -0.64043444 0.90966934 0.17955607 -1.1722541 0.14841104 0.014624402 0.23117702 -0.7779963 1.2243737 0.67647994 0.6347319 1.494383 1.6717694 -1.7017184 -0.61639607 0.73358905 0.31334504 -1.335286 0.3079375 -0.46834224 0.4525252 0.47968927 -0.06350848 0.77768147 1.7312896 0.17905232 0.8000211 0.3930688 -1.4772296 0.9653587 -0.5230392 0.043959066 0.5130106 -0.25457326 0.25019616 -0.19244118 -0.192584 0.07631218 -0.34480542 0.58224237 -0.17543957 -0.1684482 -0.037595697 -0.8529021 -0.6701798 1.3747365 0.87391984 -1.2173586 1.0780733 1.0273223 -0.5420739 0.06676233 -0.4755652 -0.51315594 0.3654258 -0.08838697 0.85220206 0.10811667 0.9508619 -0.4938341 -0.72743106 -0.24601859 0.53425574 0.43398336 0.7033632 0.0331079 0.356822 0.79378736 -1.0154306 0.11748198 -0.021420706 0.12991577 1.866744 0.7129594 -0.75228804 -0.21827716 -0.021055311 0.25650114 0.7390247 0.6190784 1.4651777 -0.040268086 1.061066 -0.8437942 0.99034727 0.17270362 0.6333935 -0.52331924 -0.28166687 -0.70745426 0.07005513 0.2507655 -0.7804671 1.8289701 1.336501 0.26618955 1.819869 0.8682893 -0.8492654 1.9774183 0.1191172 0.57130665 0.8345473 -1.5568521 0.18475497 -0.3818347 -1.213742 0.82358086 -0.048557576 -0.92030156 0.29601523 0.46971703 0.58734554 1.4647698 -0.64800596 0.47691372 -0.26731384 0.45488384 -0.49233872 0.5016413 0.09905918 -0.23663028 1.3225486 -2.0079045 -0.22568433 -0.14101434 -1.3354151 -0.17260969 1.3340188 -0.8252251 -1.152477 0.5909654 0.19562307 -0.08707747 2.4554162 0.9811088 0.43968123 0.69739693 0.27794993 -1.3084714 -0.29701668 -0.5961177 -0.04278089 0.17007907 -1.0795274 -0.16046034 -0.06928271 -0.4886553 0.6832945 0.3417128 1.0176815 -0.13733426 -0.6355786 -0.06346097 0.46404314 1.0813357 1.1036698 -1.1784163 1.0850115 1.2544513 0.58847344 -0.9776037 0.56857884 -1.5956584 -1.3950863 -0.1753633 1.3549838 -0.14650726 -0.5111654 0.14966474 -0.10982112 0.65405154 0.21932216 -0.39294493 0.533648 -0.6638668 0.8353379 -0.31501514 0.061555367 0.7579651 0.9588271 -0.4152969	Isothiocyanic acid is a hydracid and a one-carbon compound. It is a conjugate acid of a thiocyanate. It is a tautomer of a thiocyanic acid.
46906052	0.7477286 11.61627 1.0888784 0.25669372 0.37221932 -14.42316 1.7146047 3.2271743 6.344855 3.1663742 2.5190828 -4.188957 -5.508587 6.541804 1.8177572 -0.4172298 3.4939454 -2.0734725 -17.095478 9.764422 -6.818496 -10.357402 -9.6329565 -3.0674691 -8.435623 2.4995327 0.5687532 4.9076214 -0.17906767 -3.5398111 0.5394905 0.17781883 2.0059948 6.1050644 11.919406 1.9385996 0.043520533 6.6230903 -0.8552197 -1.9492209 -8.017515 3.2961676 -3.2803001 -2.793831 -6.574263 0.93560743 1.9609102 2.015933 -1.7953148 8.494745 7.5322924 -1.414761 5.3084307 1.9196525 9.663788 -0.75693357 -1.383235 4.3553123 -4.6393266 -4.38661 2.9109004 -6.5583067 4.9128995 8.967843 -2.8258052 0.5901643 2.3690255 1.3453836 2.1636178 -2.048266 0.31794983 5.4229937 -8.73034 3.8838577 1.370482 -0.571059 -10.086642 7.578648 -0.23564123 2.769651 -3.5928702 -5.101339 -2.1928926 0.6707536 0.35572806 -1.9537586 9.211777 2.231765 7.2186356 -3.070041 -1.6899017 -2.3553514 1.5765437 -0.43825734 -2.300132 0.08812374 8.672006 -0.46199918 3.0513637 -1.1428487 8.13249 2.634274 -9.3413315 -2.5925863 3.1484072 -0.57656085 0.04310705 2.3151405 3.174422 4.5650907 -6.334663 -0.7587574 0.6374235 -0.24671762 9.26364 -4.234275 -3.7902067 0.9489276 6.4392943 3.7324293 6.3986473 2.3743536 -14.114835 -0.43401545 3.13547 -9.601137 10.320774 8.11943 -6.9421625 6.71865 2.0734742 3.7089434 -8.664098 9.029658 15.895384 0.16828266 7.1793094 -1.544868 11.571227 7.882781 -2.4475362 -0.23036084 0.97626805 4.1203494 14.18544 -7.8095064 -3.9002326 12.022262 -9.122489 2.5595067 8.252672 2.4450688 -10.43661 0.9748197 -1.0417316 5.6422143 13.034246 9.269712 11.785714 -4.865484 -8.717908 1.6035448 -8.9148035 -0.96421957 3.4364865 -3.4877264 17.931414 2.1864655 -6.513279 -0.70840263 5.9351425 8.339369 6.463079 -3.1857536 -2.507663 0.18679598 11.75706 6.645061 1.0965003 0.53221226 -5.827931 -0.55057424 -6.4922266 -0.052462995 4.4301987 -0.7457335 4.7619767 -4.4369383 2.1816597 -0.9520209 4.6804733 6.6039205 3.64879 0.40219104 -0.42677397 6.0477037 4.1721554 0.54600805 -3.2016845 -0.72907895 -3.2203696 -1.5994581 7.4601784 7.5735874 5.2485538 1.8775921 -1.1735148 0.46141747 2.733363 7.376736 3.7993333 -0.26318735 -4.6466236 -0.77198344 -2.2284613 3.8560328 -2.0735967 4.0492043 7.7427816 -2.5882828 -4.264349 -3.116507 -0.09398671 7.14517 -3.80962 -7.8531256 -5.619001 2.41111 0.393748 0.8283119 0.53989863 3.8320725 -0.4988947 2.26005 -1.6320559 -1.9743646 7.962598 -1.5302685 -6.9297976 -4.784094 -1.5177704 -0.585118 -1.4742885 -1.7341282 9.049977 0.09525675 -2.7554715 -4.202985 1.0203422 -1.5877136 3.575843 1.8705897 -2.29042 3.646976 3.3667705 5.3825216 -0.31272852 -10.740139 -3.415279 3.4906168 -3.8702297 -2.7689939 1.8919755 0.051128864 3.7505991 -3.2054067 5.9690795 -0.86223894 3.7864323 -3.5980964 0.49002394 2.9510636 1.3461951 -5.6955347 10.472894 11.470705 -2.1261287 -9.042445 2.5496738 3.235556 4.2354045 -3.7138405 -2.146253 -0.053418174 5.854391 -7.15345 -1.9830313 -2.7822976 5.8108163 -0.0051247403 2.175377 -6.8013945 9.30854 -3.7134378 1.0333157 -7.4038143 -4.1192575 0.07235484 6.463577 4.6502666	D-glycero-alpha-D-manno-heptose 1,7-bisphosphate is d-glycero-alpha-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It is a conjugate acid of a D-glycero-alpha-D-manno-heptose 1,7-bisphosphate(4-).
86290134	-2.7024746 3.705682 2.6979125 -4.373322 -2.0251672 -13.738287 1.6900032 0.38348937 4.523215 1.883609 3.2137706 -4.5212526 -2.9033499 0.38672084 0.098078 -2.6280138 0.4077071 -5.837588 -12.99792 6.871693 -7.6555176 -10.172676 -6.711169 -5.9023275 -5.3973527 0.67899084 4.387418 5.75457 -0.40583718 -6.073258 1.9440486 -4.526141 0.7275516 7.196935 9.394332 2.8382065 -2.505966 6.0579104 0.9917882 4.8090615 -5.0264244 2.117866 -2.233835 -0.72217166 -5.0911074 -1.410513 0.70520985 4.0384293 -1.5916511 11.900598 7.892598 -0.57066905 5.457717 3.12121 10.095932 -0.8590337 1.171849 5.772609 -2.5463703 -2.2023122 2.0107396 -4.479939 4.046936 4.4682426 -6.413698 3.1703298 6.262337 3.0486486 0.85741454 -3.4411755 0.65952027 5.511744 -10.042011 0.30753577 -3.822451 -3.3122911 -11.591295 3.391038 0.40796435 4.6637225 -8.327125 -5.279842 -5.108039 3.2707148 4.4373317 -4.256377 2.8735232 4.6352816 6.658412 -0.17801774 -2.6082196 -0.10792568 -1.3710322 5.8111305 -2.872695 0.15746269 5.427388 1.2553409 -2.5233533 -0.867427 6.3021345 -0.2935407 -7.7672744 -2.0165741 2.7684803 -1.1881666 -3.37058 -0.3697474 -0.61227846 5.1511817 -6.0306396 -1.1993957 -2.040992 0.3482162 7.1442685 -5.146075 -0.35166174 5.063433 5.2195864 5.9066033 5.7422166 0.4967135 -5.9278154 -2.6678572 5.17469 -11.778297 13.484654 8.7117195 -5.6261477 4.8266253 4.708879 3.17019 -10.767976 11.658928 11.36483 1.2782967 0.6054975 -2.3323612 14.228753 6.2278953 -3.930824 -1.9080093 1.5493114 5.2069383 14.0647745 -9.025619 -3.3558493 9.764226 -7.4504876 -0.6652968 3.317599 1.5210029 -7.9045963 3.6779985 1.9286566 0.6057393 10.744499 5.2209764 12.018786 -3.8853314 -12.739481 0.50616074 -5.8048515 -4.3345203 2.7046936 -5.039383 16.552916 6.064187 -9.016243 0.62099475 2.758276 8.263438 4.7069902 0.6097976 -1.9181075 -3.2166913 11.572685 11.257441 -5.2752676 -7.052501 -1.2593828 0.8305248 -6.178537 2.9023075 2.0671237 -0.8125105 -1.2371454 -1.5161004 3.351005 2.5881927 7.231447 5.2902994 3.0186343 0.33547586 -0.44227535 2.193506 3.1964073 2.2135317 1.7993819 0.42345113 -2.6054263 -1.3945231 3.576527 9.52757 1.1996034 -0.6118687 3.0113144 1.6003294 2.0456383 4.738142 1.1304817 -3.593403 -4.038847 -1.0991641 -1.7066567 6.2044964 -4.471224 -0.1639977 4.0301466 -0.94112486 -0.46228385 1.5155166 -4.0557847 5.951728 -5.931193 -3.7989025 -4.8119693 3.4399977 -1.9012485 5.481517 0.5417906 3.4919205 -3.488237 -0.7719663 1.2390835 0.73113465 5.737291 -1.011768 -7.359002 -1.6296998 0.6917051 1.9425344 -0.058170006 -3.0826855 5.24183 -0.45662326 0.018722601 -2.508582 -4.1632376 -0.6948187 4.853713 3.2540004 -2.6072807 4.1890793 0.3559642 3.3592858 2.676148 -7.106627 -0.42891243 2.9588208 -1.5063409 -4.57709 0.3922013 -0.6966061 1.3069671 -0.12417057 3.7279577 5.0968184 7.5224223 -3.628878 0.7692595 -0.8191183 2.8056123 3.3470616 10.497266 5.2167497 0.24537499 -2.480313 1.6793121 3.0921485 -3.165629 -0.067919165 0.095193446 2.6148362 7.7657237 -3.680046 -2.5094936 -1.0662688 6.3489695 0.60477847 8.877323 -3.8122334 11.122278 -5.224351 0.016121656 -11.720801 -3.629565 -1.1965151 6.0865984 2.533319	N-acetyl-D-muramoyl-L-alaninate is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is a hydroxy monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a N-acetyl-D-muramoyl-L-alanine.
132282481	2.8618574 3.8762205 2.2625558 -6.7315817 1.131899 -8.628052 -1.9086888 5.3708434 -0.5984603 4.298268 3.3634818 -6.9475727 -2.7709692 -0.19060886 -0.95371044 -2.9863768 0.50052553 2.7709246 -14.446873 2.4389207 -7.5222588 -9.269481 -3.9871612 -13.113121 -5.147754 8.468529 0.9532139 10.1291685 -4.0627785 -5.723259 0.68762267 -5.3807497 0.64436054 7.475534 11.254128 4.6561737 -6.079853 16.275682 -3.4099295 6.575718 -6.862649 -7.2128253 0.9774853 -0.54539657 -8.625636 -0.7381773 -2.3373494 3.1615748 -0.65634555 10.839988 8.185026 0.66386455 8.321746 4.1496954 8.345499 -5.3390207 0.63972557 1.2811071 -0.189466 -1.8695651 -0.71346694 -10.27121 -3.0113384e-05 12.770667 4.2062836 -1.1883353 0.10364549 0.3145799 3.2514656 -5.5531664 -0.061311036 0.26663196 -7.358335 6.752613 -1.8947763 -2.1288238 -5.6750436 8.143523 0.54118085 2.537882 -10.208219 -5.2356176 -0.26192638 5.8460255 3.7988908 -1.9026662 4.5919714 3.3642497 11.721092 -6.0433984 1.159744 6.7850337 4.815355 -0.76249176 -1.1004504 -2.231148 3.240067 -0.9023119 4.8970523 4.830679 7.7331524 3.0875695 -7.3726687 -1.7844949 -4.4068937 6.941668 0.3220571 -0.44254473 3.3316705 10.327091 -6.9120965 6.726252 -4.7548084 -0.83820856 6.7476144 -4.3297963 -0.95110726 3.6338675 8.215486 9.692385 12.820856 3.7678435 -10.297178 -2.349492 4.4011235 -19.078547 10.230564 10.130223 -3.062049 6.738044 9.594884 -6.4452004 -8.039231 7.9079924 11.403184 0.015325777 6.9719853 2.1226149 15.281229 3.5345325 -8.337583 1.4413306 0.417308 6.0003586 14.870794 -13.887537 -7.4571366 15.324714 -10.533688 2.2812357 5.8427362 2.004167 -7.762665 1.9254181 -5.904446 5.3640924 11.384013 11.679424 17.373823 -2.0677664 -15.006646 2.2204826 -7.8236074 -6.614254 6.8991714 -0.2515255 12.077028 11.653971 -7.5923877 6.3774047 6.2069187 10.218301 0.2008034 -0.1287899 -2.6383748 -1.4495869 15.172451 7.845836 -11.052066 -11.641094 -0.36848786 1.8454565 -7.6063323 1.6986063 6.5290895 2.6833858 -2.0351233 -1.6688956 5.0397916 8.385199 5.439717 13.5458765 -2.255987 0.50183505 -1.6644205 3.7484891 0.80191135 7.052215 5.708892 2.2093136 -7.217307 -0.78031343 5.704037 8.296638 3.2548459 -7.991397 -0.08407446 0.45071605 -0.8863233 3.0499744 -2.8334792 -2.2585716 1.0409822 -10.177494 -0.4387449 1.338027 -6.8958335 -2.292739 7.0690084 -4.347069 -3.038218 3.999013 -5.0312176 6.392776 -17.255777 -1.5812714 -6.672456 0.8693569 -4.6485667 6.6699805 -0.12348175 1.9700356 -4.3407445 -3.179864 -0.68345606 1.003966 14.172625 0.39121383 -6.6788425 -0.80859745 -1.169737 -3.818577 1.5028673 -2.1764538 5.977095 3.2468538 3.3273017 -2.8730042 -3.7189033 4.028656 7.231972 -0.115845054 -2.979115 3.9204643 2.608955 0.41913265 6.3078184 -11.694352 -7.7785754 -3.2628794 -1.8591816 -6.458276 0.1417367 -4.0409255 5.0811243 -1.7356036 1.9045682 -6.153655 9.300698 -3.0573268 -5.9131727 -2.3534565 3.5349152 2.210158 4.9781013 12.553986 -3.2227669 -6.9955006 5.8237615 -2.722905 -4.7088075 -3.5000591 -1.9326671 -3.526136 8.9533205 -0.9063262 -0.97906274 -2.069283 9.295477 5.2189746 8.192751 -0.14516833 10.699538 -0.2476181 3.5740473 -11.28725 4.797387 -1.8113844 6.494866 6.487589	Oscr#32(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#32, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#32.
19850629	1.7054912 2.0142584 -2.1490653 1.3340315 -0.5790368 -1.9819708 0.3501978 0.036370695 0.89755565 2.4512007 4.1608744 -3.7106566 -2.4577441 1.6504159 0.2830346 -4.78336 -1.6322445 -1.7739918 -3.1149688 2.436849 -4.01817 1.8538876 -1.4293863 0.98134756 -0.45920554 -0.50014424 0.016911626 -0.6836102 -2.694715 -0.33914268 -2.2026832 -1.6625644 -0.27941132 2.3131113 0.68062425 -0.089734554 -0.9369823 3.2669485 -0.6387274 3.1228597 -1.5744861 -2.3641288 -1.6595685 1.712736 -0.22272013 1.486597 4.7286425 -5.37614 -4.1065283 -0.6936028 2.6715505 1.4224489 4.4258122 3.454144 1.6153364 3.6399767 -1.6316261 1.0642608 -3.622511 -1.4563153 5.267888 -1.0643584 -0.66441876 -0.64009124 -2.2653542 0.86392504 1.8193728 4.831612 -1.2548294 0.5530624 1.5839169 -3.3627255 -2.3289773 -1.7698102 0.2899098 -3.2184331 -0.5857936 0.6276339 6.25753 3.9379377 0.89252573 -3.5484443 -4.764028 1.8299959 -1.655839 -3.3781476 -0.44254813 4.438152 2.750161 2.750223 -0.6824151 -1.2503445 -4.533102 0.5787741 -3.7427647 2.9405513 6.090219 -1.592285 0.010870427 1.8754512 0.93522286 -1.2379348 -4.967395 1.6578314 -0.630909 -1.7093966 0.03259507 0.9411663 2.1882951 -1.7872764 -5.7236605 2.4207292 4.6349335 -0.6270031 3.8317192 1.6160257 -0.42819488 -3.2244592 -1.9989508 2.2382636 4.5149937 -1.925659 -4.512767 -2.344849 -0.56821525 0.54624605 2.7742913 -0.87697697 -0.10303177 1.6769363 0.35489932 0.124347925 0.34764814 0.02569902 0.5389323 -1.0435374 6.9425864 -1.2383577 0.8890565 0.059501648 -2.4621267 -0.39103407 -0.20310257 -1.0094227 3.796433 2.1281548 -1.844103 3.1039815 1.5500022 -0.44681215 2.5543706 -2.98253 -0.69686806 -2.3374732 -0.5177393 1.8360863 3.275586 -0.5835843 -1.5573667 3.5039654 0.54760134 -0.037980437 -4.153257 2.9007912 2.143496 -3.9106457 2.9719632 0.17970991 -2.8990386 -0.65078557 2.2505398 -0.19418034 2.7005398 0.35113752 0.34696627 0.6826304 3.6478777 4.4836097 1.6862111 -1.570209 -0.21031156 3.760135 -0.7526461 -2.8522305 -0.30776164 0.9625134 -1.2517173 2.28859 5.480909 0.24013513 3.024667 4.506962 1.2436404 3.3853266 -3.731989 -0.60327345 4.4383535 0.019482628 -0.071831375 0.7136868 -2.153654 -5.50529 3.9203238 5.3568444 1.0456554 1.3158453 1.2088223 2.0918148 3.1727316 6.176728 -3.519599 1.9209645 -0.8795297 0.8940121 1.6007135 -0.933716 -0.53066415 -0.106987864 -1.2722509 -0.3122132 -1.5470197 -5.853324 -0.85280323 3.2751257 -0.8005401 -5.7249417 0.9668927 -1.1712147 3.3544836 -0.48038077 3.3182044 5.2621117 0.9811438 4.698898 1.1941015 1.2079936 1.0496237 0.6796615 -0.34942472 0.105066925 2.7881124 -4.1324224 -4.07146 1.5353673 -0.48880035 -0.9510901 3.8822272 0.34235486 -2.9797022 -2.0718386 0.26995507 2.1780527 2.304679 3.7399817 -2.0229137 0.61708295 0.21675964 -3.4078 3.4575603 0.91075957 2.4727278 -0.3157375 3.2348638 1.3242735 0.64737236 -2.3546486 -0.112137966 1.185113 1.8389648 2.8762295 3.096055 0.648311 2.8396869 4.7296033 6.1312633 -2.1625047 4.0947604 -0.71108574 -0.31400955 -0.8321384 -2.1425688 -4.512159 -5.723167 3.0708592 6.906337 -6.578257 1.3787906 -0.6869471 0.7152896 0.6387708 6.6819253 -5.5756435 6.0877585 -3.3354247 -0.79228765 -4.9375067 -3.8240945 2.2064362 6.583719 -1.2786824	Manganese(II) sulfate hexahydrate is a hydrate that is the hexahydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.
5282918	1.9113048 3.529791 0.6108367 -6.5145736 2.167019 -5.046667 -1.6073946 5.6885743 -5.4772315 2.8955173 3.910234 -9.319804 0.12964764 -3.238949 -1.8958957 -3.6440098 -2.0209415 4.277808 -8.576936 0.102605775 -5.7670665 -4.404596 0.79225504 -12.782009 -2.0242906 6.6802726 0.8796703 7.4106884 -5.555387 -5.158187 0.9517123 -4.522099 -1.0524608 6.1068616 5.5571895 6.227703 -5.0500474 13.265836 -2.5662692 7.5606055 -3.2353 -7.3457165 -0.66354215 -1.3688753 -9.7602 -0.16820702 -2.6921647 3.1770005 -0.20427185 7.1002326 6.015765 4.1869144 4.9566274 5.3273687 4.016444 -6.5127845 2.3867872 -0.8548557 1.1108677 -3.3392532 -1.2983129 -11.174615 2.501373 11.887292 5.4821987 0.51158506 -0.32490963 -1.3906751 2.3463545 -1.4211657 0.118731245 -1.5491098 -4.3041153 6.0195575 -2.1378944 0.29566127 -0.37083238 5.2700214 1.34222 1.583277 -7.093388 -2.2937589 0.7075661 6.7275248 2.5865963 -2.0267122 3.290023 3.1217692 11.168046 -4.6566286 2.0786414 6.1824117 4.4640827 -0.86195445 1.204491 -0.3875084 0.34845692 -0.87140745 4.263932 6.6269064 5.1287236 4.2754803 -5.16211 -1.796692 -7.4455223 4.9160686 0.14558066 2.971877 2.4780605 8.481045 -4.603714 5.068961 -7.6861677 -1.6482979 1.2448385 -1.7398611 -0.6851518 4.6522694 5.3898516 8.743368 9.802979 4.223624 -7.367883 -1.1301621 2.4590933 -11.608369 6.3494973 10.056527 -0.0480868 4.422382 10.887182 -6.0463295 -4.2180343 3.8097 6.0758038 -3.2059526 3.7385073 3.091064 13.447112 -1.5672237 -7.1777167 0.75026774 -0.17236932 5.0762296 10.608053 -13.970549 -4.837114 9.483857 -6.8507743 2.0392082 2.9708593 -0.7960628 -6.8576074 3.2031083 -4.8490143 3.61098 6.6345153 9.867646 13.090207 -0.076502435 -9.17378 1.9313034 -5.0565405 -7.065379 6.608731 0.5155635 6.9303026 8.061805 -4.053852 6.589294 3.31966 8.563511 -0.42632607 0.9163182 -2.5435057 -0.25402611 13.010604 5.3978477 -11.762825 -13.071174 1.5700217 0.50889367 -5.331498 1.5466672 7.2913895 4.6947746 -3.0717916 0.75814456 5.9266667 8.966703 3.2075267 11.966562 -3.1879797 -0.4002665 -0.94059116 1.8604004 1.4015913 6.379946 5.099723 0.9393631 -6.7987165 -0.9134817 2.9509878 3.7751656 1.5637718 -7.696244 1.1430209 0.05604189 0.88617957 1.4093988 -2.8192375 -0.38551357 4.876588 -8.291912 0.67383224 -1.5030438 -7.566883 -2.2184064 8.035681 -4.2342076 -3.5600665 5.90254 -4.359235 5.124563 -17.435333 1.8522241 -5.011093 1.6040192 -6.606184 7.396955 -0.03212411 2.1189504 -5.379413 -4.3849998 1.2771243 0.24512982 10.386671 0.74463373 -4.55477 0.7860377 -0.90864336 -2.9302804 3.1466367 -2.0806022 4.4745116 2.7145844 1.9571762 -2.650605 -4.794976 5.816023 6.4567046 -0.50058514 -1.9212856 2.8637574 0.26674253 -2.9017103 6.399376 -6.857122 -6.2910404 -3.4551497 1.4777923 -5.9718556 -0.25705275 -4.2062273 4.779621 0.59337664 1.2163965 -7.087054 7.350737 -3.0835862 -4.4474907 -3.7293265 1.0052865 2.693696 1.387944 9.425579 -4.5681334 -4.482348 5.9350195 -4.462982 -5.883614 -1.0020187 -1.5846891 -2.2373478 8.063843 3.0026484 1.5750929 -0.14348029 5.8267264 4.1209173 7.9397287 1.6765877 6.016302 -1.3467492 2.1324592 -8.963686 5.0118265 -0.6455762 4.7590714 5.722737	3-hydroxyicosanoic acid is a long-chain fatty acid that is icosanoic acid carrying a 3-hydroxy substituent. It has a role as a metabolite. It is a 3-hydroxy fatty acid and a long-chain fatty acid. It derives from an icosanoic acid. It is a conjugate acid of a 3-hydroxyicosanoate.
347991	-0.87827003 3.8648872 -0.30862752 -2.4381545 0.82943434 -5.2478366 -4.9698143 3.1043847 -4.1019983 2.187404 4.654008 -4.5259414 1.6779839 3.039954 2.7776968 -2.3381107 1.6619704 0.7624112 -6.5425186 2.2608795 -3.9414103 -1.3986919 1.5907774 -4.8627615 0.7105511 -0.58761674 -1.5076424 5.282793 -2.9568963 -4.4982758 -1.2346523 -2.212917 1.5424871 2.7667074 -0.4273118 3.0653625 1.1731353 2.8674462 0.5275599 2.0353963 -2.5090497 1.9960163 1.5867937 -3.791677 -2.2976406 -1.6708468 5.393867 -1.9391822 -0.5103753 2.4530077 5.3362703 0.6637027 2.6334643 2.391269 -0.93501365 -1.159626 -2.2953289 -3.9881127 -3.75986 0.23641548 -1.4007016 -1.1194332 -0.5463169 2.196247 -0.6230611 1.5523416 -0.71621335 -1.3567934 0.39156133 1.823067 0.3802034 2.3171296 -2.297398 1.9364691 -2.0047019 -0.88265944 -3.6624815 4.526723 3.4257267 4.248148 1.3257434 -2.0538213 0.66318417 0.031101331 -0.9044988 -0.8467625 1.0691384 -0.9965875 5.713347 -2.1031823 -0.49750832 -3.7300143 -0.1286098 1.3576512 1.1374516 0.60376465 1.1624521 -0.26591766 -2.864334 0.06375079 -2.3976562 -2.1557517 -3.1454809 -1.4229255 -0.18272033 1.601053 0.45046815 -5.153689 1.2908975 2.1178117 -2.0711877 -2.9039946 -4.0299773 -1.4809318 3.3882613 -1.2479184 2.4078672 1.4494271 1.2005353 3.6994843 1.7533791 -0.781735 -2.7560573 -1.6862125 5.9921384 -6.1896605 3.3890455 5.596522 0.78691655 1.6198207 4.7506022 0.15879932 -5.3182387 1.1442178 4.8114586 2.9896562 -2.152179 -3.0921297 1.4061614 3.917256 -2.5555053 0.017858569 -1.3753104 3.081149 7.8376184 -5.4030156 -0.7506384 0.9284114 -4.5379233 2.251852 6.3908434 -3.329245 -8.973674 1.2615108 -1.5769087 0.5200457 2.451447 0.5171868 2.837922 -5.6566787 -2.9674096 -0.62488526 -3.2204967 -2.815361 4.559952 -2.0417056 6.758368 4.0861106 -3.6120594 -1.5105108 1.0160037 0.43336964 2.9303818 0.75971293 2.270826 -2.6794972 4.490986 0.61318845 -5.686951 -1.9938657 5.9296613 0.2340132 -4.7067723 0.14180267 3.5091753 1.164603 -5.8219023 2.015866 -2.2091072 1.1903559 4.9980826 -0.06638837 0.047620717 -1.229009 -3.5397253 -2.5254369 3.4946518 1.5786529 -1.0377458 -0.5544856 -0.05710324 -6.831998 1.9190193 2.5912828 0.07906025 0.73564446 0.44651777 -0.44331047 4.216972 3.579602 -2.0209236 4.256899 1.6063228 -0.0222328 4.005764 1.4961209 -2.875491 1.1074378 0.72318846 -2.06651 1.3257978 -4.262285 -6.1937904 -1.8581691 -6.744188 1.4159524 3.885797 -0.47763643 0.0747831 -2.0184321 2.6691318 6.620932 0.68951136 -3.6231694 -1.7855726 0.952525 0.30003536 0.24060017 0.4580168 -0.8499204 0.067228444 -2.364909 -0.91342 -0.19345003 -0.99452966 -1.8825427 3.1308796 0.15131387 -4.2715325 2.701373 1.5801752 3.891933 2.473672 -1.9445678 -2.8317435 -0.051251687 3.380939 -2.2953334 -0.36963776 -4.9341426 0.08280505 -2.650718 -3.7068746 1.4469684 -3.2521052 -0.07208227 -2.6168249 -0.14869699 1.7160443 2.8066006 1.3279495 -2.5280464 2.121235 6.266657 6.980064 -1.9380379 1.5985237 3.083055 1.5320387 -0.81831306 -5.6828794 -5.3612804 -3.512929 4.660084 3.2333298 -0.98586166 4.377127 -2.6676874 4.184153 0.29246435 3.2801917 1.9906499 5.3386774 -1.8129358 2.1930943 -3.6137455 1.0755285 0.10477889 1.1176858 3.3952525	2-naphthyl butyrate is a butyrate ester obtained by formal condensation of the carboxy group of butyric acid with the hydroxy group of 2-naphthol. It has a role as a chromogenic compound. It is a member of naphthalenes, a butyrate ester and an aromatic ester. It derives from a 2-naphthol.
10505484	2.6319847 8.151391 -1.752458 -3.0722477 -5.8894835 -10.502573 -7.872517 -1.8201885 2.2770078 7.3004656 8.031963 -7.200544 -1.7388413 11.787752 4.2334867 -2.530903 14.334833 -2.1309233 -16.65268 6.512623 -1.502564 -14.005745 -5.4023056 -2.3033361 -6.660359 0.67467874 -0.2227926 13.496214 -1.0168684 -9.105745 0.37542346 -1.8965721 0.2405412 9.417773 9.553853 2.466313 -2.0635064 8.088058 -2.0549457 -1.3843513 -4.4339256 6.409913 8.76406 -10.203069 -1.5578374 -8.936524 1.5768976 -1.9887661 -0.65991294 9.168008 10.281943 -5.635875 8.955812 3.397633 4.8579555 7.2478375 -4.713848 -1.0432866 -5.4127603 -1.5366255 7.0254393 -6.7693224 -6.1085935 13.305601 -3.3553905 -3.5039914 5.719204 8.4972515 4.1114755 -2.1598675 -5.401651 4.203916 -9.810879 0.7403902 2.5580819 -4.762547 -8.877189 14.34341 5.148549 10.439474 -0.4646687 -5.9877305 -0.011978716 7.033941 2.287181 -3.8794293 1.8148344 -5.0718293 11.300806 -4.482793 0.4777518 -1.8300197 0.67537224 1.9701719 -1.2506324 5.830904 4.4597235 5.1887555 -3.4011698 -6.479565 0.66967964 -13.81636 -10.5211935 -3.3624418 10.375075 6.1496925 0.21099514 -13.718405 -0.34593457 6.829633 -6.8337703 1.3710892 -5.1469984 -3.7772453 11.368883 -5.018644 1.6177089 -2.970489 4.5979514 7.4038534 6.391602 -0.066706516 -6.448363 -3.1054804 12.445659 -18.449478 13.059969 2.6196308 -2.3982272 10.852232 4.742566 0.5809456 -9.573794 9.39736 14.205227 5.7600975 2.9041994 1.782655 9.461613 13.446145 -5.409496 -2.8248098 -3.098575 3.024754 12.169158 -8.982728 -6.929302 6.6435323 -9.264022 -0.6077755 3.4083588 -2.155883 -15.855922 3.062086 1.1212516 -0.6667416 8.334201 5.8439875 8.98241 -10.900156 -9.28423 2.779798 -3.4942455 -5.5163307 -1.2107205 0.116311744 18.663116 9.511103 -15.354345 -4.6000824 3.4987257 8.7979765 4.146881 1.7700807 -1.1080238 -4.977062 4.5167856 9.105618 -2.2049978 3.5256681 -0.5044917 2.4215388 -11.924043 -3.6948578 2.3214731 -2.802109 -11.826606 5.424887 3.4509 1.229138 6.6666203 1.232234 2.5223541 -3.0573208 2.075091 -1.3930941 13.760207 0.17385107 1.0358765 3.0895243 -2.0082266 -4.268689 3.6760967 13.084822 2.316618 2.4077315 5.170737 -0.11132747 5.667434 7.4775505 -0.67323136 3.1544743 -2.5512106 -10.905062 4.0762014 2.056537 -2.1667366 2.4392855 2.8295732 0.027787011 5.439791 -11.353421 -5.387738 1.84571 -7.3042655 -7.047387 4.3454504 0.3996842 2.6341994 0.8018802 7.336728 9.126635 2.6730254 -4.944586 -2.0427222 1.9531218 3.271879 -0.43683067 -4.933849 -9.251007 -1.2879403 -0.13279738 -9.376527 2.302209 -4.5745425 -6.1717916 0.3044141 2.562023 -5.940624 -5.634674 3.6204948 3.8871262 -4.4443135 -2.9865108 1.6954713 8.051164 3.9385319 -5.6198072 -0.40119028 -3.1220784 -6.7298217 -3.5386934 -3.724802 3.979008 -5.344839 -3.314907 -1.5565109 -0.79548997 1.9258567 -0.093759604 1.0768609 -4.029931 1.2709961 9.322399 10.138788 -0.49185517 0.89384115 5.2969637 0.95030004 -1.2411544 -15.407015 -5.2825685 -5.288263 6.6510587 5.2278876 -6.1755595 -4.2262373 -0.23263872 13.040805 0.6040311 4.6734133 -1.1075261 18.481434 1.3002633 -1.7119042 -13.745251 5.765982 -2.781728 0.7904594 12.46363	6-deacetylnimbin is a limonoid that is nimbin in which the acetyloxy group at position 6 is replaced by a hydroxy hroup. It has been isolated from Azadirachta indica. It has a role as a plant metabolite, an antifeedant and an insect growth regulator. It is a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tetracyclic triterpenoid, a methyl ester and a diester. It derives from a nimbin.
56928100	1.189288 3.7544246 0.38892108 -5.4454913 -0.3345692 -4.2485642 -1.9551326 5.2592845 -5.166559 4.8478394 4.833124 -6.047496 2.342264 -1.1704776 -0.62304187 -4.0409446 1.7898605 5.813445 -8.680277 0.020735381 -2.7575393 -2.6919134 -0.59477496 -10.634347 -2.987328 6.408334 1.3008802 9.291282 -4.839984 -5.0778794 -0.34078008 -4.0946565 -0.013126619 5.7212505 7.950036 6.664592 -3.0119896 11.275281 -1.6264244 6.3270607 -0.75250113 -7.7861676 -0.5840028 -1.474267 -9.018623 2.1699286 -1.1724182 2.267796 -2.0823722 4.657682 5.9297748 3.3638241 6.287905 5.0143986 3.1469173 -5.8325133 -0.9807603 -0.9116682 1.1936343 -3.1660426 -0.60098064 -8.254112 -0.058337644 10.485059 3.302549 1.0523145 0.17179191 -0.27575606 4.5078936 -4.620553 2.0102825 -0.4276975 -3.7048423 4.3754945 -1.7333752 0.5771626 -1.6171213 5.1864567 2.5090423 1.8621897 -5.802881 -1.984352 1.1960738 6.5713673 1.2303169 -0.63994086 0.79535127 1.925666 8.819909 -5.84859 1.6370144 5.874291 6.7722535 -0.9137133 -0.39052987 -2.0117774 0.5166643 -0.7773986 3.5169106 4.622902 3.9775581 3.119535 -5.131701 -1.5979348 -7.228677 4.636885 0.2447573 0.91456705 4.6721444 6.4021363 -4.5454717 4.1469088 -8.719451 -2.2314487 -0.606943 -0.5093052 -1.8878073 4.3471766 4.4242616 9.373121 9.951582 3.1198535 -2.62767 -0.46294427 3.9838095 -13.966436 6.325878 9.665097 -1.6026055 5.5940022 9.659246 -6.3777084 -3.2544472 2.2054617 5.756859 -3.3340971 3.8005524 1.5782173 12.289703 1.1024562 -5.1020117 1.2227008 1.4050385 5.23137 8.458615 -13.418389 -4.760865 8.994771 -8.407754 -0.045354694 1.7260906 -1.4857285 -7.8264675 2.1149592 -3.1230984 2.972008 4.558239 7.8735194 13.107245 -1.3033853 -10.254702 4.2551136 -3.4399016 -5.8540783 6.539758 0.29920512 3.798628 8.863718 -4.1355953 5.4852996 2.7801585 6.442173 -0.49277017 1.1567656 -1.880779 -0.362973 11.353374 3.2636528 -9.457223 -9.080268 1.6094311 0.49789816 -4.3633356 1.0757402 6.5551662 3.988931 -3.089097 -0.29269317 4.278647 6.817246 2.815766 10.982315 -1.2364895 -1.4827467 -0.47135282 3.0983584 2.9523754 5.6337395 5.275826 1.5731117 -6.211447 0.0047926307 3.2584922 2.3932402 1.3628886 -6.245966 1.1073748 -0.12942812 1.7676034 -0.19912277 -3.3684387 1.7961618 4.9942584 -9.516259 2.5443213 -4.2399836 -4.438077 -2.9938116 7.919459 -3.7086723 -3.3711538 7.3264165 -5.4267216 4.915587 -14.754355 3.045957 -4.7787356 0.65387315 -5.6723995 6.1498275 0.5509093 1.0604054 -4.070359 -3.3472142 0.67916036 0.28596103 9.202269 -1.4814916 -4.4660964 -1.4301803 -2.3556893 -2.4491997 1.7212793 -1.9893712 1.4511214 2.8902423 0.6561908 -1.2103841 -4.2574873 8.336949 6.6085153 -1.1217216 -1.1731222 2.9433 1.7385848 -3.6187549 7.3762856 -6.4893675 -5.874778 -3.8553903 1.5015953 -5.9386015 -1.7056795 -3.6034439 2.5841198 0.74976474 3.0486882 -5.2663198 6.724817 -2.8257983 -5.692125 -2.6013188 1.1626437 2.716813 -0.5576412 10.38059 -2.9136138 -2.2946365 5.3479347 -4.8271546 -6.800092 1.3262477 -2.5869467 -2.396643 7.0212364 3.4690745 0.8790234 -1.4795538 6.8681006 6.631156 6.284935 0.8568324 4.2866154 0.002428934 2.4239054 -3.3296897 5.0013385 0.06216221 4.0150027 3.7068381	18-oxooleic acid is a monounsaturated fatty acid that is oleic acid in which the terminal methyl group has been oxidised to the corresponding aldehyde. It is an omega-oxo fatty acid and a monounsaturated fatty acid. It derives from an oleic acid.
102054436	-4.866189 12.041827 6.4091578 -4.3704505 0.70442826 -31.288404 2.4445896 1.08743 16.967867 10.014154 1.245732 -8.711637 -14.790226 10.065969 8.303642 -5.2788725 10.752318 -13.793165 -40.812122 18.421103 -11.64813 -26.020493 -19.39477 -12.356194 -16.15936 4.592451 4.821122 14.084252 0.46031648 -11.888906 4.522582 -4.8191504 3.5500898 16.424662 30.864069 2.1380773 -9.798691 22.793581 2.1971486 2.0015588 -17.384056 3.3513176 -2.7327986 1.3959605 -7.3123302 -1.7707213 -2.6093707 11.824933 -2.0293148 37.21191 14.554646 -5.096576 19.443363 4.317736 26.928978 -1.1982348 -6.485053 17.606668 -5.3329883 -4.3355227 6.689119 -14.387009 1.6098821 14.196726 -8.141607 1.0083885 7.7257996 4.504866 1.8022075 -13.011369 1.6691747 6.879164 -20.17016 9.318821 -1.5357268 -10.4122305 -30.75405 20.872139 0.31643945 5.890153 -20.589092 -11.682387 -8.5463085 7.77606 10.79484 -4.883399 14.143482 4.643906 18.28256 -7.554451 -3.1602824 3.7678409 1.8701609 6.8238516 -4.00171 -9.060932 14.310287 3.163041 2.66119 -3.5133123 18.960602 -0.5302927 -24.031788 -1.4140007 10.79436 8.838336 -2.455356 0.27398583 4.0922217 12.631854 -14.414097 11.40118 1.4862217 -3.0006704 22.99715 -16.307173 -7.988293 9.874345 18.632175 16.688538 18.343407 7.5600076 -19.245012 -6.274868 13.062039 -37.97722 29.594685 15.288503 -21.044855 15.119569 3.3361635 2.9873223 -23.931381 29.94164 36.23287 6.0702844 8.719295 -5.2393765 31.428015 23.128683 -16.364693 -0.34243774 5.367923 9.288747 39.243027 -18.714523 -14.128162 31.631233 -25.462183 4.0844836 13.495633 7.1783485 -18.057194 9.354279 -0.38897252 9.376023 30.581352 21.175829 38.612915 -7.98292 -34.069763 2.903632 -16.408094 -3.4000442 12.32655 -3.176294 45.778503 17.005737 -20.110622 3.070218 14.836384 21.070366 12.013272 -4.303104 -6.021114 -0.8825595 27.227793 22.866611 -9.216734 -8.051231 -16.605124 4.290768 -16.62013 1.1253358 5.155999 -4.838889 1.0845699 -12.582205 7.7395678 1.4445198 13.042477 13.133485 3.3346682 10.3896055 1.5634574 12.149511 4.3811264 3.5461953 6.980489 5.3641977 -2.279357 -3.2587907 11.102223 24.323387 7.5240507 -5.263589 -3.659456 0.47495848 -1.6290296 12.939166 0.95907986 -4.7433605 -10.757205 -11.048603 -7.7371063 13.161759 -5.215393 -1.2780453 10.612311 -9.709632 -4.1862183 3.6183276 -3.3009763 17.495695 -14.248194 -13.495587 -17.864178 5.923768 4.7397356 11.278719 -1.032774 3.9798086 3.65483 -1.0628631 -2.6700997 2.967206 20.880795 -1.7097616 -25.189308 -11.113901 -3.8130624 -2.0036893 2.0055187 -7.505585 14.276299 5.383371 3.7954428 -13.039794 -5.718105 -0.7743664 7.5579686 5.695772 -9.203073 10.0646515 11.114057 11.912571 3.3913388 -27.365873 -11.942384 4.486144 -10.826346 -11.7544155 2.346086 -6.110636 4.607593 -6.4301896 12.186389 8.314054 19.634233 -4.9747114 -1.4892609 -1.3710129 3.3646343 3.0161467 24.44304 24.792217 -4.15391 -10.558609 15.03024 8.798799 -4.1364017 -4.8136606 2.234752 0.57457817 18.524044 -14.35669 -9.812337 -7.287109 22.619068 7.640661 11.410345 -9.389661 30.941301 -2.4532251 8.884246 -26.399069 -2.9715388 -6.021932 14.325886 8.558245	Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAcO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol.
51351708	1.4421008 2.8884034 -3.2583945 -1.4193876 -2.6805022 -2.661547 -5.3194165 -0.76204306 0.39688295 4.1867976 1.1067442 -3.6080627 -0.29434767 9.766308 2.2015026 0.6883428 3.3397453 -2.3095944 -5.134604 4.1651273 -4.7497973 -4.8654466 -5.6825633 -1.5581942 -4.239718 1.4304031 -0.31730446 8.581958 -0.85596335 -3.9153535 1.3505546 -0.28317356 -1.6964457 4.023756 6.4655185 0.4467855 -0.4550122 2.1014297 -4.595414 0.006679723 -1.8613319 2.0040185 6.466906 -0.6517727 -1.0829419 -5.035402 2.8343222 -1.62212 0.33760303 4.524978 4.6168404 -3.1449895 3.2342963 -0.47470343 1.3781568 1.6826904 0.63706326 1.644439 -0.91567606 -0.039384156 1.9200346 -4.0034013 -1.6096632 5.9740124 -1.8568702 -0.93313015 1.0380794 3.4530592 0.21767929 -1.9015192 -1.6349629 3.746029 -4.28077 -2.0434387 1.0726376 -3.0396888 -2.66684 5.7381306 3.0161793 4.177959 -1.5150498 0.38267598 1.5713357 4.4737415 1.3901901 -4.291189 3.3484821 -3.871152 8.306218 -3.6823974 -1.4473717 -1.0716441 -0.34816432 0.74048316 -1.9914869 3.9484813 -0.73140925 2.1730175 -2.618983 -0.9396174 0.20481165 -6.0120606 -4.905217 0.51044863 4.366186 1.0910038 -2.5714161 -3.684178 -2.648245 2.6638863 -3.5375369 -1.0686116 -0.8903567 -1.3010888 3.560242 -3.4286075 1.1279747 0.5819303 3.081566 3.4993718 1.2126153 1.3986781 -1.2867689 0.32471332 4.061112 -6.908266 6.718879 2.1248603 -2.4759164 3.4325109 4.796084 1.0280986 -6.2950473 0.61256313 4.9729896 1.1549942 1.9430804 2.4590523 3.9605718 4.3617134 -3.0859926 0.40770626 -2.2227092 1.3075721 1.2322202 -3.1505253 -2.1581738 2.1444604 -4.235044 0.8274574 -1.5882572 -3.0214927 -6.4393377 2.9256494 2.195809 -3.179517 2.799332 2.7671685 2.1378064 -3.41603 -2.9165099 1.1419479 -2.9533334 -2.1753345 -3.5160396 -0.94725776 3.5818534 1.855792 -1.9391813 -1.9872158 -0.9476417 2.2211576 0.91799974 1.2963337 -1.8119497 -3.328239 -0.5770766 4.9891734 -1.5121627 0.6838287 0.13308342 3.375563 -2.8399768 -1.6971232 1.9473236 -2.2433403 -2.756517 1.7946455 0.79839194 2.2921824 3.6054938 2.6714878 1.4163617 -2.4599962 1.099094 -0.6895416 1.8138168 -0.29613066 1.893741 2.596038 2.025454 -1.8242576 2.354239 4.0555277 0.8941223 2.5860994 1.1647972 -2.3704207 1.1982516 2.2517927 1.5370951 -0.2644607 -1.8186394 -1.712353 0.030855766 2.491673 0.54357207 0.012401521 -1.6764288 -1.6567099 2.0642366 -4.776947 -1.2281493 -0.30298692 -1.3420051 -3.5340817 -0.80173165 -0.30126938 -0.63461286 1.6201987 0.8527921 0.8430569 4.0070167 -2.8704908 2.843129 0.7713945 0.89355946 0.4618239 0.8441998 -3.7937489 -4.001265 -0.6822392 -0.69231594 1.0428349 -2.0602098 -0.8739541 0.35223502 1.1677266 -1.5852339 -4.564937 1.7871727 2.0014935 -0.2104957 2.372027 0.17018612 2.3020918 3.0622034 -1.3762113 0.15453993 0.8042248 -3.360885 1.8930099 -4.9565015 -0.44353303 -4.584977 -0.53021383 1.614967 -1.0813957 1.0812794 1.941168 -0.67121005 -2.297707 -2.9452958 2.953734 3.1488748 -4.2528667 1.3594058 1.6454976 0.2448494 -3.4431286 -6.697777 -1.4665761 -0.57679486 3.3341725 1.3442825 -4.4307475 -5.4347763 0.2276835 3.6751902 1.7910781 -0.49776393 0.21457125 6.608834 -1.6705434 -2.4125257 -6.7042027 0.94116956 -1.8058404 -2.1504345 3.596131	Cis-muurola-3,5-diene is a carbobicyclic compound that is 1,2,3,4,4a,5-hexahydronaphthalene which is substituted at position 1 by a propan-2-yl group and at positions 4 and 7 by methyl groups (the 1R,4R,4aS-diastereoisomer). It is a carbobicyclic compound and a sesquiterpene.
92136210	-18.981222 48.678795 23.801239 -9.865425 -4.352189 -124.65225 13.825587 -1.4995234 70.09202 28.398857 4.502806 -30.57222 -55.859768 30.645199 29.056252 -15.25383 34.28145 -53.72763 -147.02078 73.766396 -38.212082 -102.85373 -73.743965 -34.756573 -52.56505 15.679053 24.315483 43.650715 8.311135 -44.14381 18.14388 -21.58143 15.21382 58.65983 101.95863 6.7433352 -32.973705 68.51157 12.086381 3.1728344 -68.055916 33.217068 -4.7837076 3.5521939 -23.462341 -0.9294416 -6.7776346 47.373486 -15.961452 129.31453 52.547817 -18.938454 63.603313 18.759129 94.27192 3.4834788 -18.68265 69.9428 -23.547863 -17.053322 35.3563 -48.717285 11.786234 44.674667 -44.043633 -0.42651343 37.919132 22.464142 -0.59036756 -44.014107 5.2538433 30.134834 -74.21437 24.030886 -2.1072855 -37.765438 -107.42708 68.837395 0.21559629 20.15743 -67.34433 -49.15927 -33.955395 22.316593 40.775063 -23.659288 54.8157 20.370316 58.19286 -17.391777 -8.019304 -1.4392983 -1.7267904 30.93039 -14.412873 -18.217625 56.457066 13.576232 -6.4672837 -25.16942 65.4828 -7.338588 -89.44974 -11.053395 52.202198 20.166252 -17.49258 7.629938 9.040255 40.901466 -47.509144 32.857613 15.465539 -9.522776 93.87805 -59.010757 -28.97813 38.274963 65.67164 52.051834 53.064144 23.599264 -72.434265 -23.602419 49.631935 -119.94476 103.44776 60.198853 -75.214516 53.58899 2.183224 34.515377 -91.26785 107.616356 135.71402 21.87923 26.008623 -20.475784 112.77611 85.36181 -48.911762 -5.2877226 18.79668 34.624535 138.51877 -63.844563 -46.677353 105.431946 -74.792656 11.737269 44.89454 31.253933 -67.551895 27.811417 9.081565 34.818283 117.93544 68.90089 126.47292 -28.755743 -119.48238 -0.5442966 -60.834446 -5.041374 34.138084 -19.612392 173.73015 48.454777 -76.14765 2.8893313 48.83319 69.718895 57.45935 -16.112686 -23.465229 2.9940758 98.784294 91.90448 -24.987812 -18.647175 -63.648396 9.863557 -66.15007 10.729101 11.306212 -15.620021 12.262259 -44.5086 27.891619 -2.039214 47.789215 36.486206 20.573301 35.65921 8.8848715 46.435154 20.754128 8.680063 16.981638 13.799644 -0.16386312 -7.0491376 36.12053 85.072014 34.781036 -8.137975 -6.5737014 0.13322496 -1.1008505 49.218895 19.243553 -17.882805 -44.864326 -21.86737 -25.619331 54.19658 -20.445992 -4.6430717 36.606167 -31.396763 -10.173812 3.840874 -11.607295 64.60189 -37.240147 -55.04496 -60.834892 30.876003 18.996988 40.576073 0.1735007 18.363039 11.775996 3.0195649 -6.246541 7.464025 63.758896 -3.254844 -92.78973 -46.825195 -12.368886 -3.1531458 -1.8273723 -19.890497 53.914787 9.387307 6.867695 -43.220192 -22.150908 -9.793944 28.743078 22.54851 -36.915775 37.855774 34.504375 48.409836 5.00625 -88.60537 -36.917362 22.246584 -40.74664 -44.911747 15.597902 -9.982013 14.012912 -25.303577 44.489136 37.690002 69.01982 -22.809929 9.187471 6.2955103 5.5105767 9.271654 97.235756 87.55219 -15.785495 -43.52732 44.441418 41.504772 -2.508697 -10.756162 17.853214 5.623855 64.171234 -56.545643 -37.68898 -18.975945 76.67027 17.3872 43.768517 -48.001003 115.63951 -16.712276 24.182959 -104.499 -21.021528 -24.86762 57.144444 30.096788	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
45480628	-1.004508 3.0628428 1.4470867 0.32751617 -0.026633333 -8.415194 0.08270094 -1.6225178 5.5599933 1.4393553 0.83163404 -3.0755272 -3.2262611 5.8208385 2.3918014 -0.7245297 2.529562 -3.3695738 -11.258954 5.956167 -2.1402223 -5.7918215 -4.005911 -2.1589994 -5.2164598 0.73805827 -0.031904966 4.2888756 0.6443767 -2.6050131 1.7415508 -0.2907806 1.3147312 4.99753 7.3095517 -0.1286909 -2.7107506 4.7017612 0.55765504 -0.91744244 -4.547762 3.3361416 -1.536087 -0.7782021 -0.3478835 -1.8751314 0.12927936 0.7721523 0.4223559 8.391268 3.2354808 -2.3369164 4.333008 0.773375 6.1241674 0.9119324 -1.6989274 3.15469 -3.0005078 -1.6678144 1.9580415 -3.6460547 -0.38525236 4.7195697 -1.938376 -1.550241 1.8123554 2.1643577 0.22204587 -2.8053033 -0.4247845 1.3523161 -3.725583 2.607642 0.9960952 -2.3764405 -7.222221 5.9599915 -0.43432945 2.3118496 -3.6356666 -3.233112 -2.2047184 1.0183969 1.7623347 -1.1436005 2.931989 0.3605369 4.868558 -1.6105781 -1.6348305 0.23976281 0.9413981 1.5424831 -0.1489809 -0.9346771 4.2163496 1.4316556 1.604684 -2.1283166 3.5595677 -1.1698056 -5.718386 -0.32972696 3.8500896 2.5598993 1.1359638 -1.6995184 0.3250879 2.4978752 -2.7831953 1.8740709 0.15426648 -0.959164 6.024103 -3.5197017 -1.2257762 2.0239072 4.663082 1.8932266 4.139889 1.1997864 -4.6071305 -1.3934088 2.8640704 -9.567188 7.148385 2.285515 -5.3232 4.2469826 0.59470767 1.6258271 -5.0440936 7.481779 9.011491 2.5451393 2.9095526 0.2694177 6.179883 6.352684 -3.5107582 0.4538547 -0.022942513 0.1105741 9.018068 -3.4634 -3.5210028 6.4319806 -5.0672207 1.045832 3.7969398 1.7390544 -4.688776 1.9027712 -0.54813564 3.5317771 7.4685774 3.9021668 8.703276 -2.5927384 -8.4459505 0.4915806 -3.8052394 -0.32844016 3.0974636 -1.6751935 12.631124 4.3997593 -5.772729 0.17683129 5.3336077 5.5572076 3.5867052 -0.11710078 -1.1350827 0.29623118 5.2016783 5.4894376 -1.1583514 -0.092113525 -4.2964315 1.6704347 -3.9184883 -0.755471 1.2856021 -2.1831446 0.8255882 -2.4396465 1.1734205 -0.57462645 1.9239304 1.5350568 1.5836322 2.2293725 1.6438696 2.6439786 0.634284 -0.4053015 1.23121 1.1022193 0.33587486 0.07473424 2.10124 5.5205436 2.7065518 0.09267899 -0.8688669 1.021314 0.1401692 4.0230346 0.38978618 -1.4120724 -3.4405499 -1.773521 -2.7622457 3.405526 -0.9996362 1.0918552 2.3311038 -2.8989034 -0.17501318 -1.9390869 -0.1679729 4.392239 -1.9395196 -4.649475 -3.2217362 0.7459586 2.3734446 0.6788081 1.5237327 2.0714195 0.91485333 0.19300641 -1.0022837 0.9475819 4.5301895 -0.5184864 -5.6954646 -2.4353845 -2.2143745 -0.11962415 -0.46499968 0.089297146 3.1781268 0.59149814 1.1339982 -3.0718765 -0.86158764 -1.9180766 0.20225924 0.984102 -1.897197 1.9030697 2.7488625 4.183443 -1.001325 -6.3441935 -2.7222314 1.9841462 -3.9565964 -1.9949479 -0.12244868 0.3505234 1.29104 -1.6539153 1.8100471 1.7009659 2.6689026 0.11437674 0.74491656 -0.75593174 0.8659588 -0.35463545 6.9633846 4.6911893 0.13923976 -3.0060413 3.2959552 2.659741 -0.49745828 -1.8207982 -1.5351448 1.3719003 4.303949 -3.7163796 -1.0266128 -2.0385056 4.1773005 0.7275884 1.4783318 -2.5413253 8.713492 -1.4108166 1.7134157 -6.297173 -2.0116963 -1.5517409 2.410614 3.3279624	3,6-di-O-methyl-beta-D-glucose is a monosaccharide derivative that is beta-D-glucose in which the hydroxy groups at C-3 and C-6 are methylated. It derives from a beta-D-glucose.
637540	0.1712583 3.2602317 -0.6390031 -2.5839875 -0.15328845 -5.24462 -3.8712025 1.6552655 -3.1100578 2.1696367 5.4158287 -3.3527994 2.234154 3.110787 2.91765 -1.144141 2.357396 0.61181134 -6.033523 3.2592473 -2.1329827 -2.2868955 0.271474 -4.956043 -0.7027384 -0.58352304 1.5804831 5.4852242 -1.8980954 -3.0286329 -1.4381498 -0.9143662 1.2498842 1.924727 2.1006577 3.0809257 2.692287 1.6499255 0.7424106 0.93561906 -1.751279 1.0661975 0.7733909 -2.1274464 -1.356518 0.09894651 3.1528206 -1.8174305 -0.6876653 1.1909082 3.8002143 0.99161905 0.23669665 1.3215989 -1.4828836 -0.027346613 -2.8662558 -0.5702075 -1.1082792 -0.7334718 -0.27633947 -0.05086257 0.025790384 1.6513174 -1.2598097 1.4653249 -0.25768837 0.4809906 0.22087188 -0.29386777 2.0990372 1.5270352 -2.4727256 0.14371808 -1.5113277 -1.9723997 -4.300721 4.1769433 3.3266447 4.4237533 0.51027304 -2.1931458 0.14203355 0.96331346 -0.8404876 -1.679334 -2.3858685 -1.7320555 3.521585 -1.0274391 -0.11371215 -3.2753358 1.2300475 1.2469991 0.21905679 0.05067914 -0.2959591 -0.97436154 -4.6644783 -0.04466434 0.45694128 -2.2940788 -3.0215032 -1.4566042 0.97804976 1.2449367 -0.5380018 -1.8888992 1.5954864 -0.54004645 -0.81933814 -2.2339518 -3.3759773 -2.9335773 3.1023989 -2.08661 0.7030185 2.6883612 0.62537456 4.01688 1.8794006 -0.86609566 -1.0016629 -1.3389373 4.1824956 -4.0441313 2.5342865 3.4508126 -1.6597869 0.525605 1.6548911 -0.5074395 -4.874282 0.37015775 3.569582 2.197882 -1.1760902 -3.7537434 2.609503 3.2930644 -0.40505463 0.82694423 0.15726651 2.2483418 5.4802475 -5.555891 -2.1665514 1.3783158 -2.554694 0.43674034 3.5836267 -2.963588 -6.024385 1.646626 -0.17026931 0.43158126 1.2062798 0.4368469 1.9799173 -4.002741 -2.158451 0.8107798 0.03763835 -1.6699743 3.334089 -1.0126477 5.8796535 3.505709 -1.6500658 -1.8711582 -0.3494361 2.0751393 2.5794582 0.26469815 0.69772613 -0.40388066 3.6009777 -0.14005294 -3.199364 -0.03861454 4.1542745 -2.2777395 -5.2750797 -1.191315 1.939325 -0.005340278 -4.5610986 0.41009057 -1.8520231 0.02531448 4.1297555 0.6092922 1.2155893 -1.0188725 -1.8209387 0.95481926 4.2967005 -0.83016914 0.56859946 -0.20565929 0.39563343 -3.5689578 1.0487485 1.6743299 -0.36737195 -0.555197 1.3886508 -2.5333426 3.9621172 0.33882502 -0.4438091 4.0171685 1.8031961 -0.5102975 3.5465016 -0.4449226 -1.2315892 -0.44860417 0.5887157 -1.9345093 0.93770754 -1.0614005 -4.25517 0.14018407 -3.3250382 1.3274151 1.4412204 0.49268362 0.73627585 -0.69100225 1.8392502 4.650998 0.9033374 -0.9990777 -2.0661721 -1.6369469 -1.6835307 -0.71636236 -1.8779274 -1.8245658 -0.89177436 -2.1885593 -1.5671539 -0.08419575 0.55166376 -0.49658045 -0.19323532 -0.12685288 -2.246825 1.8371488 1.5569128 3.7514613 0.5743275 -0.014462724 -1.7093213 -1.365356 3.0317166 -2.4312348 -0.25784647 -3.1740313 -0.18979332 -2.9882529 -3.6154084 -0.03673257 -3.6546206 0.36552227 1.9873134 0.42161927 0.88780206 1.2114779 0.70547026 -1.2505591 1.1582134 4.810255 2.2133489 -0.40245312 1.0767211 2.8958166 0.044953883 -0.80120856 -5.0158544 -1.0568914 -1.6726857 2.7822328 1.3098035 -0.97739255 2.760046 -0.50570935 2.4381707 1.5031283 1.141944 0.13915323 1.8216722 -0.8027849 0.50552917 -1.6068305 1.1300659 0.01713565 2.233115 2.4524395	2-coumaric acid is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 2-coumarate.
67111347	1.2037191 1.3732661 -1.1950428 -0.7736203 -0.57665443 -1.3460693 -1.9629897 -0.092551835 0.25161994 1.855655 0.7570068 -0.6729126 0.0058223307 4.2754545 1.2931292 0.44968057 2.472459 0.026412213 -2.7452219 2.3780437 -1.9682724 -2.7143493 -1.9002099 -0.45275775 -0.9563459 0.4851718 -0.37470067 3.2708611 0.17899759 -1.1312964 0.48117727 -0.15623637 -0.25147793 1.3132291 2.8937545 0.10915969 0.33339307 1.1679267 -1.069945 -0.041899614 -1.5425082 0.7843081 2.6451936 -0.6294752 0.49743006 -1.4831904 1.1780564 -1.031203 -0.28584456 2.054078 1.6968304 -0.7816546 1.5799289 -0.6134217 0.5895176 1.4977548 -1.1335044 0.7125896 -0.8898028 0.52791405 0.5754315 -1.5267804 -0.5556612 1.8202095 -0.19387619 -0.17597657 0.08240602 1.7741119 0.11943725 -0.4594193 -0.3975162 0.67804015 -1.1972932 -0.5830612 0.59690803 -2.0462632 -1.1155177 2.826853 1.9772947 2.0968697 -1.2324014 -0.41824687 0.81910527 1.6268144 0.93509793 -1.817647 1.501653 -1.7617667 4.2000194 -1.8968898 0.23420858 -0.45851624 -0.63971967 0.32230058 -0.64486325 1.5175699 -0.7293434 0.71431553 -1.0240469 -0.6856204 0.99284744 -3.0885391 -2.53665 -0.07658251 2.3637638 0.41114426 -1.2130158 -1.7753263 -1.3492038 0.7624899 -1.6264237 0.08452922 0.5175138 -0.16397217 2.0526128 -1.714216 0.51820934 -0.38088042 1.5697259 1.7962619 1.0453647 0.4254014 -1.1665024 -0.73276055 2.4106708 -2.8884802 2.7014368 1.0734497 -1.260086 2.054307 1.6062288 1.0024406 -3.3739543 0.7294941 3.3107345 1.4028401 1.0508854 0.59173906 1.9967351 2.4572926 -1.2184569 -0.18466386 -0.6571232 1.1306789 0.5386844 -0.82991797 -1.194575 1.5921586 -2.043573 0.581037 0.06900557 -0.7482671 -3.1666656 1.0470319 -0.044682115 -0.72129697 2.1525548 0.86893433 0.81644297 -1.3673075 -1.4872788 0.51213515 -1.6465201 -0.621167 -0.8205174 -0.8895619 2.3838887 0.6397787 -1.2462511 -0.9913748 -0.047807753 1.2482215 0.6913461 0.29818633 -0.67338455 -0.7595595 -0.56212294 1.4426903 -0.21713698 1.0757228 0.6294225 0.6734439 -1.8932662 -0.6346103 1.1476196 -1.7514998 -1.498397 0.7991783 -0.0788405 1.0349349 1.8282613 0.91511774 0.8662572 -0.628983 -0.19229592 0.09196746 1.0323186 -0.64727473 0.35405827 1.0054457 1.1802659 -1.3427162 1.4375149 1.8169966 0.5870708 0.96460015 0.43447506 -0.52445656 0.60942614 1.5752419 0.44417873 0.5709338 -0.42321023 -0.7057244 0.03854069 0.74664414 -0.13555259 -0.3880971 -0.59469587 -1.1055645 0.8687921 -1.7103508 -0.47342432 0.4500996 -0.61019766 -1.7186991 -0.70425785 -0.3308578 -0.13908352 -0.3908586 0.29405114 0.0013831686 2.251764 -0.6881532 -0.0791197 0.35292184 0.4262803 0.4386783 -0.07624453 -1.9238803 -1.7226769 -1.3588715 -1.3386822 0.52189636 -0.67389625 -0.22641248 0.35130852 0.66601944 -0.23089135 -1.5656062 0.5058404 1.2889109 0.14713864 1.5147879 0.23092405 0.80376047 1.5781094 -1.7477858 0.47310638 0.33111894 -2.4055674 0.6696777 -2.1917715 -0.7285349 -2.7699986 -1.2553093 0.30913162 -0.46020982 1.0988524 1.1990936 0.18536678 -0.5094237 -0.91425073 1.5090283 1.0246829 -1.7123517 0.21787196 0.08695428 -0.1814264 -1.1656154 -2.7733092 -1.3170806 -0.10598304 1.2175548 0.6598737 -2.968667 -1.9581584 -0.48992196 1.8827295 1.3899043 -0.9157163 -0.99357474 2.7397966 -0.115316436 -0.9208656 -3.0947347 0.9709232 -1.4254014 -0.75234556 1.7041098	3-methylcyclopent-1-en-1-ol is an alicyclic compound that is cyclopentene substituted at positions 1 and 3 by hydroxy and methyl groups respectively. It is an enol and an alicyclic compound.
242946	-0.7493817 3.298692 -3.2130587 -0.5819908 0.49285677 -3.336657 -4.1214666 1.911377 -2.9568353 3.5587573 3.2025096 -4.60938 2.1061969 1.8868521 2.1362412 -1.0998195 2.3015149 0.5765269 -6.203458 3.4487221 -1.4651351 -0.18830138 -0.8219478 -4.148827 0.5963134 -0.7714923 -0.86938274 2.9454558 -3.085938 -5.0262003 -1.4576283 0.19929433 1.0551056 3.225485 -0.21646419 2.2089167 0.76085085 2.3593965 1.1483527 0.5639755 -1.9268354 2.4759986 -0.19844961 -1.1717129 -1.9644269 -1.602568 4.0808725 -2.4294255 -3.8243701 1.0419002 5.072164 0.18815158 1.3990206 2.4378924 0.5148066 -1.3107544 -3.1929255 -2.6652937 -1.6956294 0.05657398 1.2154876 -1.6424693 -0.100181475 1.6983498 -1.5690283 2.3483293 -0.21606088 -0.09151465 -0.9750174 2.111969 1.4536808 0.6233403 -2.6111422 1.1466298 -2.1625998 -1.3157023 -3.3862557 0.13121122 4.184343 4.785752 1.6094065 -3.1381447 -0.49621898 2.8387976 -2.3230855 -1.5493982 0.93418396 0.3060396 2.894925 -0.3841645 -0.20207533 -2.5747817 -1.4487513 1.7454686 0.6451745 -0.070967354 1.9910601 -3.078851 -3.0852656 0.30365753 -1.7334777 -0.27021658 -3.1156752 -0.5734658 2.0996222 0.5661776 1.0808481 -2.997553 -0.23206915 2.8408308 -2.5963686 -0.4232002 -2.8170238 -2.0305085 2.3153434 -0.98540443 2.6560051 1.2475314 -0.5362884 3.2839072 0.9655175 -2.3468373 -1.7677293 -2.116896 4.690686 -1.5475911 3.336662 3.627797 1.0836782 2.9991994 3.045542 -0.056543916 -3.2821398 1.475913 1.3779069 -0.8648256 -1.5413941 -3.4571364 1.4178674 2.4061725 -1.4482764 0.022874169 1.9145682 0.5867953 5.600213 -2.58288 -2.217049 1.9534694 -4.1651797 1.177458 4.03813 -3.5861247 -3.7493389 0.36226755 0.6806098 -0.23488474 1.4633908 0.91504 1.169025 -2.0417776 -0.88162637 -1.453631 -2.1460457 0.4549204 3.8219895 -2.2750459 5.75973 2.3398323 -2.6664152 -2.8302658 0.34829167 -0.8463449 3.531575 -0.63114643 1.7995341 -1.0131086 4.733581 0.26652765 -3.8080647 -0.5888234 3.9597213 0.040597893 -2.1123164 -1.0881178 1.9809103 1.5456078 -4.533323 0.50324184 -0.05731961 -0.27703547 6.187556 -1.0137782 -0.3000842 -0.7776025 -4.1515055 -0.67620915 2.5589716 0.61106527 1.0792795 -1.75807 -1.1245681 -5.847473 0.76594913 2.0442264 1.3229657 0.24457029 1.6473646 -1.6968081 4.99769 2.0943253 -2.4643304 5.9397597 2.594108 0.5407728 4.0688233 1.8556008 -2.264682 2.7493985 1.5245308 -2.5175288 0.54045147 -4.4101686 -3.84377 -1.3595262 -4.484243 1.705814 3.301873 -1.3533292 1.012579 -1.0076528 1.3416927 5.96711 -0.6975963 -1.3343048 -1.8832018 1.4592131 -2.178383 -0.11438166 -0.061094336 -1.1619072 1.935709 -3.8261213 -0.78404653 0.29337314 -2.4722579 -3.050239 3.8242078 -0.62614083 -2.3316216 3.047328 1.1680428 3.1007235 3.0707028 0.22600582 -2.362471 1.215858 2.408875 -3.0475972 0.4437164 -3.310687 -0.1353277 -1.8756343 -3.5994468 0.10291766 -3.8202085 -1.1933087 -0.007569097 1.8016922 0.6190482 1.2348524 0.14731564 -0.40710932 1.4155568 6.279751 5.237048 -3.6678522 1.9248914 4.3610144 0.77100843 0.024131827 -3.7780535 -5.2498884 -2.5139537 2.3557386 2.7284954 -1.6274606 2.969497 -0.6739289 1.2183349 0.3399968 1.5308064 0.11303565 3.9159012 -1.2850407 1.4193599 -2.1940157 1.3631581 1.4078225 2.8309772 2.4628356	4-isothiocyanatobenzoic acid is the isothiocyanate formed by substitution of an S=C=N- group at the para-position of benzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 4-isothiocyanatobenzoate.
52925039	8.821714 19.939425 4.615518 -11.871928 0.9695088 -13.294632 -12.974146 5.684002 -17.251413 14.502542 25.938457 -13.156449 8.738784 2.5292535 2.1934323 -6.583387 8.741516 15.37948 -26.676441 5.1396866 -4.584869 -3.2126205 0.3481134 -21.206266 -12.361059 12.023497 1.3156677 25.702623 -11.584115 -13.256101 1.0729297 -10.6333885 -8.282503 10.036441 28.877228 14.471783 -2.9224102 23.605518 -1.7931381 9.385542 1.9672436 -19.818155 -6.39668 -7.229086 -21.327288 4.992728 -0.7383386 5.3845654 -5.331448 9.874315 19.587574 10.978487 16.013798 12.136554 8.415217 -15.782456 -2.0987954 0.32060403 -1.4935491 -11.855084 -0.8932589 -21.136835 1.3265054 29.027996 8.187282 2.9006903 4.2440624 -2.7874813 12.937796 -16.034801 7.2682743 -2.2423058 -12.096854 7.7880487 -3.2955918 8.304333 -8.988413 20.355019 9.499513 6.4224358 -10.368524 1.4625856 4.537806 21.291147 3.5325081 -0.9555683 2.59586 2.754492 27.782574 -19.343037 4.4739456 7.4623384 18.110165 -6.676749 -6.831903 -2.5594854 2.8912249 -0.6341341 9.849852 11.694719 12.4106655 7.130826 -12.15322 -2.6942863 -18.71937 10.695605 2.4833279 0.19234934 10.735744 20.119345 -12.456838 3.3171332 -25.014221 -8.425942 0.72374177 4.973382 -17.169033 12.970213 15.716581 19.056759 31.307133 2.5447161 -0.9815207 1.8272768 19.604233 -43.064724 23.435133 31.12626 -7.4683824 24.939928 23.676704 -17.225826 -10.663949 9.826054 20.89993 -8.73259 9.012144 2.510471 27.479982 9.959065 -8.214597 0.3516344 5.0775123 10.02941 22.848665 -34.553253 -8.613516 27.118002 -21.525518 -0.971755 2.466422 -1.6073909 -21.751028 4.9195256 -7.9425573 7.159219 5.445585 23.550846 34.123856 -7.5732327 -23.99171 10.39209 -9.4308195 -12.454796 21.131628 1.6593708 9.829617 21.986656 -10.110623 13.8799715 6.1839204 17.960867 -1.0007223 4.841341 -2.1898057 1.7277491 30.473618 6.8184037 -16.990622 -15.044728 0.034726426 6.1145906 -9.631251 -1.3898305 17.659536 7.731155 -5.354488 -3.077182 10.869384 14.456049 4.809439 27.582535 1.328889 -4.667755 3.92927 11.038579 11.383113 10.072152 10.626205 6.018463 -6.755073 1.7096118 7.814915 2.5569193 10.058115 -10.615885 0.526168 -8.900493 4.5631905 -1.9225132 -10.254552 3.3394763 13.947567 -20.56702 4.1198783 -5.1044273 -0.20800894 -11.097066 18.26474 -8.448465 -9.5598345 18.385984 -12.706335 9.6028595 -38.27368 7.799516 -18.556513 -3.8156517 -10.308014 11.9976225 10.308678 6.6787257 -4.7052317 -12.558203 5.8624396 1.4013816 26.667982 -5.624976 -16.958302 -10.819747 -4.071154 -2.8308587 6.1329536 -6.657379 3.710116 9.574688 -3.0006957 -1.8004532 -7.2137837 26.396477 17.260292 1.9077156 -1.0816315 2.669165 9.366225 -9.609294 18.450426 -13.38882 -18.443598 -10.363605 9.658622 -10.659762 -6.2906327 -10.283683 11.915503 1.2791401 12.257738 -9.055021 18.012817 -7.1990623 -11.992875 -3.7920146 1.885456 1.1457654 0.56761205 31.944725 -4.025402 -4.52699 18.10211 -8.874724 -10.855625 7.253292 -10.652342 1.4492632 18.608225 14.438932 4.377199 -11.997449 14.327045 14.16627 11.528672 3.4077108 12.574708 -3.6836984 12.444359 -5.66103 4.4846134 3.2558825 2.0716033 6.846583	1-(1Z,9Z-octadecadienyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z,9Z)-octadecadienyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
5280805	-4.3266444 7.6439786 1.0755992 -2.7250028 1.484607 -23.934334 -2.9324574 2.2782257 10.62802 2.7378829 6.602489 -12.752884 -8.261214 19.553364 12.358645 -0.44152385 10.816792 -6.461317 -32.053356 13.73972 -8.590745 -19.330732 -7.269262 -9.346979 -5.049398 1.5560292 -0.076245256 11.81235 -0.9923275 -6.415342 0.83484566 -0.99219894 7.364361 10.104368 15.156626 3.7320008 -2.8361433 9.477127 2.995031 -2.8421013 -10.157042 3.8864582 -3.1302767 -6.909748 1.3597871 -1.6873972 7.970434 -0.022861838 3.1130419 24.725933 10.876542 -1.8294896 9.388498 3.8457568 10.066647 4.1049175 -10.425896 2.7759748 -5.1527367 -1.8161068 -0.7527416 -8.445688 -1.7796085 5.007151 -5.097106 -1.5917699 3.7699966 6.1322775 -3.1415052 -1.2764688 4.9745793 1.0323676 -7.988926 5.3066583 -2.050769 -10.23506 -19.402384 20.918814 7.465522 9.779074 -5.9485555 -10.446957 -3.2291887 1.7509602 5.002695 -2.2962315 6.030384 -1.3529869 15.507772 -8.1660595 -2.7710447 -8.638742 -1.0688884 1.2588879 1.5316967 -2.46111 8.449596 2.926596 -4.481022 -2.1387963 7.1059933 -9.632899 -17.751678 -1.9208685 14.277974 5.615626 -0.58897513 -3.0992215 4.0030565 0.13861191 -10.9644985 3.5408092 1.1370761 -1.698236 19.229242 -12.307238 -2.2957044 0.8096768 11.609707 13.400259 12.29905 2.9167714 -14.702125 -6.5378284 12.056577 -21.875828 16.499172 11.143139 -16.789804 7.9221454 1.6340578 4.0964417 -16.737831 10.618133 28.42796 10.485174 2.4073033 -7.30787 14.223317 18.942799 -9.488804 -2.564369 0.078791134 8.339579 27.157408 -10.836844 -7.510861 11.809012 -15.767784 1.7023182 16.749067 -0.6335556 -21.963247 5.830446 -6.4289827 8.444501 19.826773 7.713745 12.954864 -12.809447 -15.442129 2.5513253 -6.8054676 -4.5858307 14.7578745 -4.5417747 33.01028 10.3650875 -8.193816 -5.1567645 6.719505 11.613857 12.3733 -4.7371893 -0.50823057 0.79674685 12.552129 8.352724 -6.063112 4.119588 -4.63766 -1.4393394 -18.159594 -4.175824 4.719222 -6.0371695 -3.33982 -2.356187 0.6487291 0.2794534 11.040584 3.2531505 2.949763 6.1790547 -6.682174 4.43368 4.944885 -1.5085672 -1.3507276 -1.9112247 2.237714 -9.924966 6.83895 12.663269 2.0098817 -1.6616082 -4.743743 -2.0219202 3.9356987 7.387639 -0.5835102 4.277214 -6.626581 -3.2261004 -0.106811926 7.4806094 -2.1263936 5.641211 1.3010837 -9.795774 -0.24394771 -10.266163 -5.1698456 4.0779014 -8.494352 -9.8868 0.81763184 -1.9216735 6.874468 -4.0689473 5.1102586 10.80009 5.93158 -0.68838215 -7.87789 -0.63561517 6.6463776 1.1438998 -10.424447 -8.187174 -2.4407773 -8.981634 -7.3785934 -0.7368548 10.134859 0.24256076 4.7792296 -6.5626755 -3.7732263 -0.73701954 3.4816792 9.333858 -1.5661466 6.2329473 1.5851387 6.7912064 2.896338 -18.219027 -3.1919148 -3.2871048 -6.8587174 -8.833355 -3.8798997 4.926668 -7.015413 -2.7425008 5.4801254 3.0058196 7.2967033 5.282758 5.503768 -2.8666458 -0.47363827 12.416369 20.637022 9.775508 4.259157 0.13386694 7.930992 2.971884 -8.416284 -10.611147 -3.8918304 6.4946814 12.670598 -12.253751 -1.4732893 -4.1523542 17.324127 5.7676125 2.1306782 -3.8097599 20.51622 -2.9568791 5.418957 -14.6742115 1.6163772 -6.584194 7.9457874 6.2768054	Rutin is a rutinoside that is quercetin with the hydroxy group at position C-3 substituted with glucose and rhamnose sugar groups. It has a role as a metabolite and an antioxidant. It is a disaccharide derivative, a quercetin O-glucoside, a tetrahydroxyflavone and a rutinoside.
70680361	2.7813096 7.8130302 2.7178957 -13.711789 0.8148354 -10.803555 -4.3089457 8.019756 -9.399263 5.0871177 9.605762 -14.827428 0.7530397 -3.4382663 -2.5275218 -5.558335 -3.02071 5.990262 -16.445992 0.74300814 -11.197432 -7.309417 -1.4321303 -20.08427 -5.78677 11.139757 3.4730005 13.807005 -8.976584 -8.334273 3.455627 -8.55113 -3.2466447 9.829037 12.811994 10.592288 -7.707083 18.746866 -5.8785534 11.697579 -2.586273 -14.349851 -1.8585777 -3.213835 -16.238272 -0.6539655 -3.5496159 6.1490145 -1.614464 12.417197 11.283936 6.576678 8.8965435 8.278374 7.8292 -10.276753 4.322481 0.60557693 0.74824613 -6.6375446 -3.527299 -17.99662 5.4405923 19.498827 7.1068287 1.7777833 2.1986682 -0.99087816 2.9137232 -4.291092 -0.24744566 0.13160285 -8.781018 7.5195384 -4.8906446 1.3521242 -3.7736368 8.795931 2.9732435 4.393885 -12.517924 -1.7302849 0.9211033 11.860415 4.5968075 -3.2878952 5.790988 4.8714643 20.896122 -8.10126 3.107314 7.048917 6.984131 -2.376932 1.4589776 1.3814551 -0.048892923 1.8357533 4.4756875 12.19733 9.078695 6.9529634 -8.236969 -3.0665884 -10.242561 5.93662 -1.4213731 6.118727 4.9579463 13.423271 -9.511684 4.3705554 -13.533977 -2.9496913 2.6762993 -3.1789277 -4.419223 8.32445 9.622346 16.461802 17.67007 7.462493 -10.5374565 0.9135411 6.4792423 -22.92989 12.622825 19.397259 -0.67261827 8.263675 19.571829 -8.9472885 -7.8850574 6.9078393 11.188918 -6.068039 4.832588 3.2971766 22.559696 -1.9966217 -10.9391985 0.8452357 2.3519802 9.536778 17.656103 -25.204918 -7.606249 15.667351 -13.548287 0.8765632 3.7184253 -1.7504001 -12.342687 6.884746 -6.5483317 3.3748717 8.025866 15.968578 21.726429 -1.6906687 -14.450786 4.132327 -7.6703787 -12.932403 11.238675 2.2513483 11.137926 12.139093 -6.632854 10.085276 3.2209685 16.767242 -2.3273149 0.52395034 -5.33651 -2.5879576 22.493868 11.833993 -21.36741 -23.82225 2.266023 1.9319763 -8.81801 3.7579594 11.924615 7.4932966 -3.0829875 0.8576664 9.819974 15.849922 5.333946 20.040052 -4.5054655 -3.534525 0.41508746 2.7589564 2.6966703 10.295967 8.119867 1.8226783 -7.5248327 -0.8386033 5.573399 5.719861 3.8354635 -11.521602 1.4545679 -0.16488174 2.873753 0.76497126 -3.4101655 -2.0683239 6.340318 -13.077932 -1.0424764 0.50489485 -10.296291 -2.114935 12.807722 -6.3638086 -5.252773 8.946007 -6.5613685 7.415828 -27.51326 3.3259327 -9.052438 1.9596093 -11.365554 14.246535 0.6919389 3.487847 -8.829418 -6.7509794 3.9968884 -2.0854955 15.302118 0.38260505 -8.135227 -0.13319334 -2.493574 -3.9947362 6.228194 -4.831855 8.306447 6.672519 0.66626775 -4.8424892 -7.726468 12.017292 10.328014 0.2939998 -1.3129029 6.316893 1.8229151 -6.6375723 10.254178 -9.863811 -9.65812 -3.675184 3.4177215 -8.69596 -2.0690355 -5.6716714 8.314562 1.6623302 4.2170115 -7.184659 12.906205 -6.3214173 -6.243032 -7.1937943 -1.4417565 3.1405814 4.669043 16.853594 -4.775374 -4.0546646 10.530825 -6.3316936 -9.607959 0.7788879 -4.619572 0.09733999 16.202974 6.301112 -0.14921002 0.026086003 11.347162 9.261449 13.071343 3.934825 10.994901 -4.4159946 2.8781214 -12.996941 5.9059386 -0.20664977 6.6366076 6.891374	N-(2-hydroxyoctadecanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
129626659	2.594863 6.6040053 1.9102055 -4.2865167 -0.8169048 -6.1844697 -3.7035441 2.6844344 -5.647444 6.71679 8.148571 -7.11398 1.1941006 1.2363406 1.5120783 -4.4584618 3.8321297 4.346322 -12.058315 2.903558 -1.6616364 -3.772159 -2.6132596 -9.5694 -5.0431294 6.7558756 1.7879393 10.831499 -3.9238532 -6.3654594 0.18323043 -4.723325 -1.8260012 5.2883806 12.416693 5.461449 -2.5715654 10.808865 -0.7794729 4.5143733 -0.94766647 -6.4842553 -0.54929507 -0.807438 -8.611959 2.5087948 -0.5860854 3.0360825 -2.002003 6.8871408 6.595841 3.8043792 7.162503 5.557207 4.1015625 -5.071451 -1.3427589 1.0072675 0.3686063 -3.8661067 0.6563835 -9.132374 -0.35818976 10.930264 1.8268335 -0.41016796 2.1057692 0.68164325 4.214681 -8.951285 3.118271 -0.74361014 -4.2445765 2.6772723 -0.42991135 0.9506204 -4.015381 9.009832 2.3775728 1.7331158 -4.531419 -1.4371583 1.4624027 8.273722 2.4975913 -0.37529913 0.7573904 1.0497395 9.391734 -8.0412245 1.5124547 4.1113396 7.402878 -2.1990702 -1.8570827 -2.0729792 0.4132931 0.6232351 1.6824778 3.0025668 4.03291 1.3924314 -7.175563 -1.033674 -5.624038 5.785719 0.120005526 1.2188642 4.7416487 7.266825 -4.570096 2.9598546 -8.687459 -4.7098274 1.379383 -0.29164273 -5.4561186 5.918437 6.16198 10.256399 12.358779 2.2777052 -1.2120742 0.03710697 7.5542593 -17.7838 9.85142 11.573392 -5.4135737 9.25183 9.163667 -6.5936456 -5.237713 4.3740335 10.086706 -2.4477277 4.7044415 1.1830721 12.991883 4.9777336 -4.4703197 0.2461786 3.098801 5.853332 10.8304825 -13.462046 -5.3162494 11.446234 -8.81596 0.41464084 1.8753685 -1.3380303 -9.913457 1.793169 -3.069972 3.6696322 4.18289 9.294915 15.398447 -3.3297899 -12.793854 3.8370614 -3.2885015 -5.571095 8.178057 0.20826599 7.147518 10.035033 -4.4311347 5.5602612 1.6421573 6.521685 1.2552925 1.7257841 -1.758054 1.4876425 12.12965 4.8937 -6.905512 -5.361031 -0.7410588 1.9293628 -5.804265 0.29997978 6.882195 2.4653356 -2.005727 -2.4166248 4.4669714 5.8542175 3.122396 9.980584 -0.15706086 0.3713219 1.2089847 6.37317 4.4868336 4.5609574 5.6849527 2.5798302 -2.6290855 0.49707302 3.2037702 3.6165128 3.896031 -6.052947 0.25648144 -3.8158445 1.0623546 -0.9213567 -2.2469711 1.6845628 4.5684237 -10.227452 2.7618434 -2.4975896 -1.2054092 -5.357646 6.7759337 -5.1375017 -3.6387253 7.3546915 -5.862749 5.6835866 -14.96602 2.3190799 -8.486215 -0.18989345 -3.776789 5.491492 3.624364 1.0321571 -1.6731822 -3.8491647 0.81878406 0.39862195 11.542603 -1.6474365 -8.48121 -5.2201505 -2.2009923 -2.784306 0.084281035 -1.9281925 1.8755802 3.6804373 -0.40567398 -1.4281725 -4.204048 9.13858 9.156002 1.5440474 -2.4981623 2.7758777 4.5883203 -2.8570843 8.802446 -6.382891 -9.765645 -5.5859146 1.9298381 -6.6714287 -2.14114 -2.7869475 2.3988783 0.5705048 6.7490273 -4.2392497 8.44489 -2.989515 -5.7866135 -0.6772688 1.5035579 1.8413013 1.8295931 13.414256 -1.3326896 -1.6826072 6.2179613 -4.039486 -6.114017 3.6590092 -1.9053197 -0.3568204 7.6226845 3.2454507 -0.528369 -3.973264 9.214811 6.8830233 5.0819845 0.018807527 7.2052155 -0.351234 4.549663 -4.3591685 3.4646697 0.12251497 2.9589572 4.070942	5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoic acid is an epoxy(hydroxy)icosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid having the epoxide group across positions 5-6 and the hydroxy substituent located at position 20. It is an epoxy(hydroxy)icosatrienoic acid and an omega-hydroxy fatty acid. It derives from an arachidonic acid. It is a conjugate acid of a 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoate.
58012659	-4.9328017 16.368628 -10.407825 -4.4941287 -2.921592 -19.997377 -11.357692 5.958734 -5.9855595 7.3391857 3.5677328 -23.506966 -4.612236 10.392242 -6.3081956 1.296536 3.6091995 3.1333385 -32.881718 11.588286 -21.551336 -19.266659 -12.929031 -23.119066 -10.496556 10.654086 4.006864 23.011116 -10.386908 -14.204718 2.0023897 -12.887918 3.4923782 21.236425 20.856512 9.627238 -10.53544 7.3597326 -11.763243 6.373662 -6.650753 -3.3050964 -1.5530064 -1.656503 -19.98389 -6.965035 4.188619 10.999757 -0.55855376 19.889551 13.825166 -1.6023611 10.95105 8.062237 2.9685326 -4.988654 4.0496387 3.9757218 -5.3803015 -9.615591 -1.2713013 -10.101354 9.454692 23.411089 -5.477026 -1.1767018 13.835073 12.2998495 -1.904174 -1.1083866 -2.3674212 14.792667 -16.62071 -1.9023241 0.4832534 -9.321927 -16.400023 26.02156 16.113056 18.86479 -11.935885 -13.528874 1.82738 21.295036 6.1589165 -11.112171 15.501939 1.0439789 36.8422 -14.57954 -0.7957219 -6.6438284 -1.0429474 6.0809064 -10.782234 15.943687 1.219143 1.3860235 -6.941367 3.2790112 4.831886 -3.443096 -24.241394 -6.7203054 20.3566 1.1629558 -5.467205 0.25799176 -4.9759326 24.036974 -16.429298 -12.689316 -15.432571 -3.361669 23.241806 -12.472876 1.6074696 8.062349 16.496494 20.69295 9.027241 0.99518335 -27.722681 -2.775212 17.022654 -26.901222 31.258652 22.92741 -5.5771303 17.466957 23.89135 -6.247275 -24.095474 17.670874 31.886255 -2.7141361 8.625262 2.520597 26.219673 13.084197 -8.578402 -6.11162 0.5027742 19.667017 29.87953 -16.250044 -11.9477825 24.972034 -19.92538 -0.24704236 10.545082 -0.9012251 -35.698513 7.5441155 -2.384729 -3.6523838 31.694548 15.199515 20.194574 -17.564352 -20.846933 2.029503 -29.311361 -12.047279 7.2541475 -11.696883 36.205265 18.324507 -14.761727 -9.299069 -4.493132 16.538782 13.651858 -5.9305415 -5.168654 -10.025043 23.165375 26.026947 -20.069542 -8.101884 1.9312453 -0.03064607 -17.051464 -4.0507407 19.156628 -3.5279994 -0.047898322 5.5184526 13.842266 9.350676 19.543665 20.066654 3.7299225 -7.1315775 -7.3749104 10.656842 8.222559 8.818084 3.2102616 3.0248492 0.7036897 -14.229236 13.6161375 17.563923 8.77277 1.4539385 4.885875 -10.539555 5.149848 6.4757457 12.866328 3.182252 3.6100476 -1.3576608 7.4655304 11.570676 -4.6423836 -3.3287668 -2.3426733 -6.713465 7.6050353 -18.12089 -9.408239 3.576469 -34.794075 -11.631253 -6.443509 -3.1149807 -10.362385 5.9841676 0.733639 9.007623 0.6512371 -2.6589928 5.7875876 -0.8558634 15.86499 2.5401075 -0.46500358 -8.11982 -4.460755 -11.993399 -2.613913 -0.07129987 8.442113 -4.9417605 1.466724 -4.2324944 -8.885123 2.8488934 25.783726 10.409289 -3.8955574 11.128543 -8.077935 5.026583 15.681431 -20.774832 -6.1683307 -3.2271795 -3.970623 -13.471654 -16.326202 1.3757789 -4.410667 -0.6781399 6.8368926 0.6554005 19.195145 3.9620757 0.76544005 -9.179824 -7.2716455 7.790444 24.387154 3.1868181 1.651396 -4.7341995 -0.631568 -11.293927 -22.170633 -10.303546 -6.7397633 10.38297 23.523846 -13.48375 -9.806744 4.3813143 22.145573 3.3003228 9.307048 -10.583489 32.793655 -12.02311 -0.26823336 -29.925121 8.366522 -3.8072944 1.946391 12.671925	Caspofungin is a semisynthetic cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It has a role as an antiinfective agent. It is a homodetic cyclic peptide, an echinocandin, a semisynthetic derivative and an antibiotic antifungal drug. It derives from a pneumocandin B0.
2723923	0.44365293 1.1482689 0.09698902 -0.073805265 -1.2972714 -0.9901048 -0.21162355 0.9827749 -0.7789325 1.5619054 2.2433267 -1.0347073 0.60338604 0.46224543 0.1772784 -1.2454562 0.5552672 0.23693997 -1.508763 0.37556264 -0.9974192 -0.8852857 -0.67125565 -0.15762599 -1.2277768 -0.1478746 0.3455755 0.97403085 -0.69558525 -0.85360855 -0.9555942 -0.70230675 0.13133413 0.55634916 1.4400792 1.7151253 0.22204222 0.22190802 0.10494782 1.5823265 -0.3551165 -1.0331936 -0.2905596 -0.07443702 -0.03777633 1.8089277 1.217986 -1.0427942 -1.5133586 -0.88211024 1.7248567 -0.11988246 1.0218987 0.74206215 0.47829416 0.48656663 -0.81915003 -0.5373154 -0.45646334 0.19132517 0.88205886 -0.23103844 -0.3410995 -0.25602096 -0.5771846 0.8504436 0.9183696 1.1787889 0.32375896 -1.5242438 1.0703079 0.09038922 -1.001088 -0.3052037 -0.54285455 -0.6709002 -0.8258634 0.006748475 0.9474337 1.014718 -0.54604375 -1.2717226 -0.55342823 0.21156518 -0.12343387 -0.7185243 -0.6575928 0.72041935 0.18362021 0.3167875 -0.2887288 0.73984015 0.1534566 0.42434677 -1.0178376 0.3484553 0.92614543 -0.57526016 -0.3385542 -0.30173978 0.82669306 -0.41032025 -0.85866684 -0.34521717 -0.9570396 -0.44085625 -0.2592897 -0.10160815 1.0464028 -0.08466979 -1.2897298 -0.20886737 -0.6275497 -0.098618805 -0.011366252 0.7804543 -0.346407 -0.47888651 0.14984983 0.57805985 1.5730298 -0.6374329 -0.23224707 -0.760628 0.12478632 -1.1220481 1.3208703 0.47075072 -0.16147137 -0.061327815 0.53716403 -0.29157507 -0.5446674 -0.13975532 -0.011656537 0.05929539 1.1616048 -0.7142936 1.2814091 0.5131037 0.26086223 0.0642164 -0.16175795 0.8677972 0.9730692 -0.89423734 -0.36359614 1.2747636 0.6144995 -0.71292365 0.15874383 -0.24060407 -1.439854 -0.8410214 0.80201346 0.18224394 0.5481342 -0.20838164 0.4252705 0.49842557 -0.77596474 1.4009252 -0.061052512 0.026154201 0.96975064 -0.8439176 0.46379283 0.8826117 -0.985997 -0.2950521 0.33852527 1.0279858 0.069274575 -0.0925319 -0.0068659317 0.065710016 1.0663764 0.4666283 0.995187 -0.5138669 0.3302421 -0.14179622 -0.9120533 -0.8154667 -0.2927077 -0.5786544 -1.3144528 0.27442515 0.6209881 -0.14009354 0.89479226 1.767494 0.71889997 0.19169495 -0.9467159 0.6371592 1.1263925 -0.5121972 0.04394415 0.23928824 -1.2996376 -0.56150186 0.90577364 1.2826624 0.046668757 0.34824258 0.5572236 0.1632967 1.5005553 0.56096596 -0.5822609 0.7798373 0.57657135 -0.16783556 0.50833416 -1.7464485 0.22644624 -0.58439887 0.5005605 -0.17088029 -0.16864525 0.5837354 -0.79733163 0.6677065 -0.42036256 -0.17221558 0.30622086 -0.56999004 -0.23699655 -0.20620003 0.10843616 0.9111663 0.21694693 0.10603495 0.612123 -0.5597849 0.019822458 -1.1780821 0.120661676 -0.5371014 -0.19811973 -0.5746222 -0.21347493 -0.13469249 0.31950414 0.25343654 -0.07480309 1.1118015 -0.5916161 0.85440177 0.27705714 0.4659678 0.4702096 0.52237034 -0.14683317 -0.70213145 0.6330748 -0.5783984 0.73378193 -0.038458318 0.67760795 -0.6953878 -0.15706608 -0.7524737 -0.57444215 0.21914385 1.1719481 0.56211036 1.1320751 0.4294849 0.32746145 0.22525382 0.8440994 0.8646771 0.068623975 0.31027877 1.5406576 0.19166592 0.011307647 -0.20867772 -1.0530148 0.08318665 -1.5518048 0.23785987 1.2790635 -0.45307413 -0.029504143 0.033378705 0.40226313 1.1455545 1.480891 -0.10809837 0.06597555 -0.44357985 -0.13019839 0.2628345 -0.8845532 0.60354 1.1753182 -0.3724977	Ammonium formate is the ammonium salt of formic acid. It has a role as a buffer. It derives from a formic acid.
24755589	4.5731807 6.839095 -4.003144 -3.5108483 -6.4724674 -8.994819 -5.7768908 -0.83012354 0.74533445 8.709853 6.7603745 -10.9944515 -1.6858408 13.030778 2.087648 1.139888 7.627399 -3.9519186 -11.586006 6.9114537 -10.9543085 -10.20167 -9.6747875 -3.1193628 -10.417386 3.7845516 0.89118993 17.529354 -1.4351114 -7.874014 1.3761382 0.9227838 -2.6182375 8.206297 12.793731 2.4135678 -3.0985413 4.128974 -7.943823 2.003939 -5.429535 0.24783427 9.3243685 -2.5300157 -3.502109 -3.8079822 3.9683175 -1.0256748 -1.8694606 7.4583173 6.771482 -3.310827 5.550593 -0.45292413 3.5934722 5.5343795 3.27366 5.9202423 -1.6884478 -1.4739499 4.68366 -9.613516 -1.4565971 11.011881 -3.776252 -1.4777191 4.5683026 6.2943025 1.0430018 -4.945181 -4.233933 5.060811 -8.35438 -0.95092213 4.0381575 -5.905203 -4.462282 10.931787 5.158734 6.255938 -3.669783 -1.964684 -1.4051245 9.3849325 3.447793 -9.154628 6.6708097 -3.1240122 16.557272 -5.7922773 3.038281 -3.6067777 -2.635474 1.5249599 -3.2515092 8.899102 -1.5447975 2.6868076 -5.0651364 -1.1495522 0.8589458 -8.882393 -10.035488 -0.72109723 5.6221247 2.8616135 -9.084106 -5.8695674 -6.4618964 8.94556 -10.556847 -0.34731877 1.5928322 -0.5723351 6.8760614 -5.9776025 -1.7185972 0.8484366 6.661358 9.197101 4.8766046 4.166469 -5.6394224 -2.0348864 7.267866 -12.245222 11.849643 8.213601 -6.213992 8.246515 7.68178 1.6941743 -10.7954 0.8384697 9.298009 1.8513658 4.726745 5.074429 11.237068 6.71323 -8.59574 1.1318737 0.2062436 6.4750113 1.7923656 -7.343722 -6.5320096 4.3797736 -4.6736627 -0.09306287 -3.8232286 -4.428828 -10.401281 3.948404 4.957493 -3.609577 6.5810046 5.2172236 7.109618 -3.848562 -6.215436 3.2098572 -7.498762 -6.4967027 -11.238871 -2.2389145 9.242595 1.7697861 -5.2818637 -2.0732958 -1.8160926 6.978839 1.1235647 2.4271257 -3.4729223 -5.179773 2.2702327 11.358229 -5.6100826 -1.2824229 -1.8716934 6.6748233 -9.011632 -0.19803734 6.4364634 1.1685575 -2.1783876 1.892713 4.2337084 6.0962763 8.058243 8.889 5.911845 -8.276492 2.694724 1.6491002 7.7946815 1.7114455 2.342965 2.962158 3.593394 0.58438724 7.574024 7.487141 5.6389174 5.894244 3.1791286 -1.6835241 2.8134706 4.9184213 1.4735698 -2.2952013 -5.5310946 -4.8834414 0.6693263 3.9578245 0.6201347 -2.877467 -0.13965425 -0.22429647 4.0651455 -7.257747 -4.0635815 1.2223271 -2.725312 -7.4330444 -3.9835575 1.8763255 -2.008107 6.438579 1.6851405 0.79058504 3.9697974 -2.6205456 4.893856 1.6955198 5.1580095 0.25666347 -0.63734853 -9.301341 -7.4538627 -0.95987856 -3.4084885 2.2902777 -3.4841392 0.3007902 -1.5139608 4.063154 -3.0263684 -5.0841722 5.2995253 1.8205656 -2.567171 4.8300915 -0.9547035 6.1383386 6.2076283 -2.568806 0.621482 4.5090714 -5.8269544 1.5517985 -5.239551 2.5609787 -4.40392 -1.8537065 3.237234 -2.2812483 5.9176326 -1.9588659 -0.7576847 -3.1544347 -5.72089 6.672308 10.630223 -0.69610673 -0.5658016 -1.4488926 -0.82749575 -7.933634 -10.601208 -2.7945032 0.43839002 2.9177923 4.257171 -7.3187914 -12.263354 -1.1509233 10.728298 3.9745991 2.8279722 -0.24901244 14.177947 -3.4675145 -5.376917 -13.590308 0.5906727 -2.6514773 1.1010225 4.993506	7alpha,24-dihydroxycholest-4-en-3-one is a 7alpha-hydroxy steroid, a 24-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite.
5460999	3.4400756 3.5648766 2.183812 -7.4601197 0.83951056 -4.1820188 -3.049206 5.7382574 -6.304038 4.600989 6.154896 -7.5489306 2.2332356 -3.1314247 -1.9797896 -5.158755 -0.65535474 6.124848 -8.357489 -1.1114191 -4.952415 -3.3319867 -0.08329643 -13.3351755 -2.4370704 8.29697 1.144181 9.356228 -5.668516 -5.8936844 -0.10581222 -6.027762 -0.6844562 6.015878 7.8141193 5.8857503 -4.474618 13.954322 -2.2025619 8.399388 -1.7189572 -10.140146 -0.15109949 -1.7510133 -9.873805 1.2433833 -2.517641 2.6698906 -1.4521799 5.2630105 7.511275 3.973606 6.932743 6.6479344 4.129738 -7.484408 1.4204783 -2.0173154 0.8621994 -3.15814 -1.1229534 -10.399658 -0.32740188 12.308084 6.5086875 0.57692885 -0.629487 -1.7576021 4.248428 -4.173526 0.94440496 -2.1768615 -4.782647 4.637411 -2.712928 0.7656733 -0.765586 5.628061 1.757895 0.8647876 -6.305127 -2.1524148 0.75053966 7.367748 1.81179 -0.12974074 1.9183415 3.107439 10.620579 -6.3163123 2.3850734 7.4093847 6.462728 -1.7805684 -0.27972645 -1.3422259 1.1781442 0.0035070702 5.1595683 7.1123357 5.196768 4.0270467 -5.230406 -0.86435163 -9.647623 6.0778317 1.78835 0.72181034 4.7717595 8.656614 -4.78458 6.0647297 -9.184856 -2.1357322 0.6643828 -0.38663995 -1.5127327 3.6987817 6.3975167 9.918471 13.051649 2.8361588 -4.650484 -0.5547223 4.106093 -15.624308 6.553197 11.070088 0.5706118 6.714016 11.790544 -8.480707 -3.7631178 3.2149925 6.530417 -2.8938098 5.197479 2.2051942 13.659987 -0.100634314 -6.430194 1.582047 0.89250267 5.4951153 10.363478 -15.4360285 -4.9580703 10.609394 -8.181527 0.953704 1.8101414 -0.5382089 -7.855862 2.3918145 -4.9157457 3.300583 5.1099906 9.797325 14.543405 -0.6560452 -11.141454 3.6622975 -4.9375772 -7.656109 8.150352 0.32205576 4.0381684 10.161687 -4.787117 7.7607713 3.6490095 8.128786 -1.4711682 1.7898444 -1.9874276 -0.45473188 12.778435 4.3750453 -11.092136 -12.272388 2.1204865 2.0111334 -4.3074417 1.3943267 7.394464 4.2318444 -3.0830107 0.6005145 5.1597004 9.567971 2.4567661 13.398341 -3.137564 -0.7130567 -1.3194623 2.5266192 1.8349794 7.003523 5.6757727 1.5004623 -6.935276 -0.38843575 3.6021163 3.4648883 1.3709543 -8.252287 1.1806127 -0.14502782 0.86564064 0.2876739 -5.2160845 -0.078048885 5.7114024 -10.195955 2.0564375 -3.2656078 -6.7250366 -3.565555 8.319373 -3.5974936 -3.4643195 6.875317 -5.939206 5.071274 -18.64726 2.5826473 -4.7249584 -0.43455333 -6.9457474 6.9385366 0.26239508 1.688338 -5.282796 -4.610799 1.3420143 0.53840584 11.749855 -0.9112885 -4.1121798 0.3408904 -1.0370752 -3.2096617 2.7646084 -2.5631375 2.7445557 3.7431295 2.3838775 -1.3497982 -4.5256767 8.753424 7.133585 -1.242921 -1.7081306 2.6323164 1.818049 -3.326755 7.5038776 -7.215093 -7.4137735 -5.6610947 2.4971561 -6.0124655 -1.2069268 -4.2490864 4.7766647 0.88618284 1.197975 -6.977904 8.258088 -3.1526697 -6.1334844 -3.65097 2.6747613 3.7232037 -0.68330675 11.291818 -2.814063 -3.111652 6.6048055 -5.341025 -6.4115243 0.1875209 -3.7158203 -3.2885196 8.655831 4.971825 1.9255672 -1.8179189 6.635876 6.546002 9.1623955 3.1742883 5.349904 -0.07423361 3.5983655 -6.0063534 5.7817698 0.17586188 4.392973 4.8640394	Erucate is a unsaturated fatty acid anion that is the conjugate base of erucic acid, formed by deprotonation of the carboxylic acid group. It is an unsaturated fatty acid anion, a long-chain fatty acid anion and a docosenoate. It is a conjugate base of an erucic acid.
5284208	6.713747 6.787027 -1.6651472 -4.486493 -4.7705197 -10.2706785 -5.117007 0.6577854 2.2342725 8.819192 5.476491 -9.750363 -3.584185 11.112107 1.4202578 2.4416904 9.396762 -5.042329 -14.535089 6.663547 -9.711953 -11.22992 -7.9539404 -3.5810206 -11.422701 2.7635107 3.9716628 17.114279 -0.863503 -7.3958755 2.7369494 0.6704428 -4.1523685 8.361903 14.723657 -0.28862697 -2.7141004 5.407424 -8.262977 0.30091608 -7.4911823 -0.3370899 8.335875 -0.8884307 -5.4519916 -3.2723575 2.868046 0.9431006 -0.18434784 10.004589 6.6661053 -4.234907 7.661123 -2.3188467 4.842442 4.7778115 1.3529844 8.139475 -2.7305737 -3.195168 7.043626 -10.783307 0.1643783 14.623943 -4.6441884 -4.000044 5.1119137 7.119644 1.306068 -6.986447 -5.887638 6.2290564 -10.232196 1.3945813 3.0558393 -5.702923 -6.2661605 9.39985 4.946065 5.96832 -5.0280247 -0.26364407 -1.8993163 9.6559105 2.9421084 -9.902967 7.7095404 -3.932875 15.386559 -5.346166 3.7379427 -1.8081853 -3.047821 0.81950533 -3.4594724 7.0537753 -0.22005785 2.9243608 -4.8258357 -2.4605305 3.6663342 -7.183971 -10.3282175 -0.107343905 8.915173 4.6299944 -10.379291 -3.9288912 -7.126205 9.338187 -10.529592 0.4652639 5.565338 -0.87700367 8.293684 -7.6592345 -1.4492546 3.130617 7.786171 8.838928 5.338342 3.9312644 -6.9135747 -0.7297865 6.412759 -14.054817 12.900938 7.4319196 -8.091445 7.427898 6.7602396 2.1595623 -12.126276 5.0159655 10.30515 -0.32900405 5.8880844 3.8067822 10.5093775 8.200643 -9.02919 0.5580854 -0.1136789 4.3610168 4.785023 -6.249894 -8.122534 7.8330946 -7.924835 0.3701893 -1.8349292 -2.1740716 -10.641281 4.0645337 4.439889 -3.6158593 8.452803 7.429902 9.491942 -4.412497 -10.333487 1.0949483 -7.763722 -6.164491 -11.30482 -1.9996976 13.728786 4.120618 -7.889091 -3.875913 -1.7816904 8.14516 2.0062947 2.8300927 -4.701625 -3.816609 4.1210656 13.510213 -5.4832215 -1.8909553 -3.0405312 6.2564735 -7.976404 1.4617833 5.7594194 0.5992702 -0.8710328 -2.1014733 5.0567784 6.9654565 8.074515 9.75622 3.9862337 -7.219919 4.153491 4.1073914 6.6686397 2.47676 3.6285253 5.861286 6.0375996 2.5473766 6.5021753 8.5844965 6.0693173 3.7104528 3.4413695 -1.9863335 3.5732338 6.506993 3.2386684 -3.1724072 -8.362743 -5.724105 -2.0030174 5.3886495 1.4953585 -3.4505196 -0.48877573 -2.9609 2.5977547 -7.8648233 -2.7150192 2.7351081 -3.5652063 -8.653345 -8.0625925 2.865368 -0.9498675 8.236745 3.0227861 0.3066973 2.929613 0.8150846 3.702055 2.4592507 7.4889107 0.8240993 -3.250649 -9.556606 -8.268007 0.46403548 -2.154641 1.7461189 -0.6464957 1.3175949 -3.4074392 3.1680117 -3.546851 -6.4210186 5.071612 2.1444612 -4.5448656 4.753354 0.7369859 7.450661 5.581167 -5.042026 -2.0689986 6.249503 -5.294547 0.77159894 -3.6916535 1.019544 -2.43608 -2.021767 3.2094529 -3.213219 7.244708 -1.2043872 -0.6618221 -4.2556133 -5.5225606 3.477313 12.163304 2.0780518 -0.0106447935 -3.2704484 -1.0490981 -6.3387103 -7.9448504 -2.9761884 1.9247946 1.7319102 3.8626823 -9.255653 -13.041141 -2.615999 11.073049 3.8981307 2.7146518 -2.5080004 16.636639 -3.035657 -5.942845 -16.124002 1.1082604 -1.8295729 2.8859484 5.545505	5b-Cholestane-3a,7a,12a,23-tetrol is a 23-hydroxy steroid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a hydride of a 5beta-cholestane.
54584472	3.4396143 13.952005 6.386102 -17.76798 7.3142333 -20.728312 -8.7523365 13.731892 -9.610422 8.514092 12.553904 -21.57572 -1.9714355 -2.2840388 -0.73306346 -10.497476 -2.9550881 8.360986 -31.056072 3.9685998 -17.970636 -14.753981 -4.210531 -33.57176 -8.924276 18.943604 2.2478485 20.352894 -12.994164 -15.84328 2.885584 -11.912891 -0.63622063 15.835628 19.909489 14.55 -12.38308 35.578888 -6.50203 16.054811 -12.232056 -19.261127 -0.47556704 -4.8711987 -23.311625 -2.7099442 -3.9303176 9.160966 -2.3042305 24.564096 20.16888 7.9096413 16.835876 11.691817 15.353209 -15.58069 3.0388143 -0.39424127 -1.7431538 -6.9862547 -3.7642262 -26.99462 4.776812 29.811348 12.213204 1.9120328 -1.5202777 -3.003077 3.9698098 -5.379931 -1.7776496 -0.6992532 -13.444993 16.20605 -6.0198402 -1.5293052 -8.771394 18.195572 1.7305955 6.8716626 -18.474247 -8.549505 1.4633887 15.215154 6.023282 -3.5422332 13.991721 7.5236154 32.419502 -13.487721 5.0903707 10.465014 11.255088 -1.9221692 3.161177 -3.5765777 4.660362 0.843895 7.535032 16.984169 14.797608 10.998097 -16.684666 -3.5993354 -12.410797 12.2324915 3.7422068 4.360121 8.704364 21.511868 -13.408311 11.805826 -17.608894 -5.1342874 12.453991 -8.809853 -3.7776968 10.942486 17.329094 25.491558 28.289644 11.502634 -24.772486 -2.7368832 13.710517 -41.0002 21.604286 28.199318 -1.1098258 15.116457 26.988493 -12.383669 -14.384267 16.509344 24.541946 -2.9905298 9.641304 2.456263 34.340244 2.5638661 -19.77874 3.1540766 3.5840685 13.943003 37.045807 -37.413548 -13.768997 29.735657 -24.579693 5.497645 16.383228 -1.4672837 -20.57901 9.040151 -13.670774 11.736864 20.781328 26.397451 39.647316 -5.752311 -28.05688 3.8333607 -17.548641 -18.090212 21.863647 3.0800169 28.506124 22.045856 -13.349071 15.810425 11.696826 23.261354 2.113577 -1.8469927 -5.9403653 -3.873614 37.474438 16.871557 -33.537228 -33.30523 1.4796301 4.295425 -16.80639 3.8794365 18.630558 9.805191 -4.37474 -1.1978247 12.912011 19.947687 11.185625 27.753134 -7.4553485 -0.8517848 -2.5608053 5.1532826 1.6278149 16.97386 12.511047 3.1185493 -14.83215 -6.0237155 10.43532 13.9182 6.88848 -18.785194 -0.5640089 0.7979546 1.2341982 5.2786894 -7.32538 -2.3619058 8.767411 -20.752237 -1.5703678 4.029499 -19.43588 -1.649235 20.458546 -13.134564 -7.418166 8.113445 -12.318571 11.892135 -43.259205 0.9679122 -12.580311 0.92105824 -13.520084 18.359304 -0.89556026 7.941992 -10.838941 -9.409071 0.45259085 -0.17280811 27.521774 2.4429958 -14.501208 1.1112474 -2.346996 -10.385186 7.3864913 -7.2864985 13.500338 7.896812 6.73208 -10.754437 -11.026189 17.070364 14.055605 2.0104206 -2.1415122 7.6184325 3.8622837 -3.837831 14.160254 -24.564955 -18.197435 -9.495591 0.65957123 -15.608555 -2.7021577 -9.258064 11.850494 -4.177027 2.9813638 -11.850748 20.965555 -6.8336062 -10.651638 -8.752732 2.0040433 6.8539357 13.698541 28.58616 -9.453859 -11.127687 18.624254 -5.941102 -11.732496 -8.031107 -7.695624 -2.4230435 26.930113 4.5123763 2.636257 -2.0539227 21.116581 13.15823 20.20125 4.205934 23.441717 -2.9312048 10.77893 -23.564943 10.522345 -2.2767603 13.071963 14.95305	1-O-[4-O-(3-phenylpropyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(3-phenylpropyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
6998	-0.7675221 3.044792 -1.0287561 -1.1277092 0.16914023 -3.191504 -2.834589 1.66875 -2.7339838 1.6528853 3.6653583 -2.2319715 1.4262625 4.0979505 2.3074896 -1.1726753 2.3381748 0.8132574 -4.815518 1.96101 -1.8519949 -1.2556831 -0.04966873 -2.4973025 -0.33956587 -1.0489854 0.22893006 3.608778 -0.9962741 -1.6808146 -0.93934137 -0.89218605 1.1967695 0.89898914 1.24934 3.0196066 2.348076 0.7094165 -0.012686729 0.2561282 -1.4075121 -0.008237362 0.9760554 -1.6672332 -1.1154743 0.18627942 3.9930222 -1.8689156 -0.30163637 1.1212015 3.2513502 0.26215887 1.3970155 0.7963537 -1.59997 0.12510088 -2.9601524 -2.1921544 -2.1061544 0.17032711 -0.5664024 0.25701067 -0.14519525 0.8712989 -0.96774554 1.513022 -0.45265564 0.48941547 -0.39037484 -0.036626816 0.94697917 1.2592094 -0.7052765 0.47062436 -0.72999316 -0.9386097 -2.5787075 3.2104707 2.6450927 3.5322008 0.9184955 -1.9346156 0.7863343 -0.20288026 -1.3127198 -1.1166786 -0.110226154 -1.9432443 2.7593203 -0.89661485 -0.5610812 -2.5294828 0.54194736 0.49467522 0.23640598 0.5274899 -0.16587304 -0.043600336 -3.3360152 -0.5555259 -0.3651559 -2.091548 -2.5082402 -1.3605736 0.98615754 0.4713974 -0.17061514 -1.765895 1.8511119 -1.2111288 -1.5958514 -2.125141 -2.2324922 -1.5576235 2.0848756 -1.5552838 1.3192075 0.79418933 0.17633776 2.7332726 0.97365075 -0.009628481 -1.8210648 -0.9079132 3.5177667 -3.5425806 1.8617543 1.9334412 -0.38907474 -0.26765108 1.7897875 0.16259831 -3.2650325 -0.2609146 2.3462718 1.9967561 -1.0763488 -3.4239025 0.7084561 2.570859 -0.5086464 0.1787456 -0.11777859 2.1742408 4.33128 -2.7571259 -0.6284413 0.6702036 -2.5357838 0.12862834 4.4098005 -2.5412266 -6.018246 0.75409716 -0.6641693 0.31992313 1.2484674 -0.5326617 0.49217078 -3.2522993 -0.9903436 1.1853454 -0.65424407 -1.1018056 2.9674404 -0.52100694 4.239676 1.8156694 -0.8894338 -2.1952534 -0.5218452 0.70222753 2.5349004 -0.8761113 1.1383939 -0.9481169 1.7165464 -0.8086953 -2.3174825 0.08135054 3.340839 -1.073043 -3.4382951 -1.2460864 1.3274645 -0.8515862 -3.2369027 0.46174818 -1.191015 -0.37628713 2.920478 -0.25328165 0.5890484 -0.7444446 -2.5082648 -0.018999822 1.7624216 -0.9299576 -0.4089136 -0.08922179 0.43687624 -4.17468 0.98126227 1.0832547 0.47552967 0.87526685 0.4599806 -1.0324239 3.5528233 1.1848538 -0.26682258 3.4192502 1.0276669 -0.19704814 1.6185173 -0.99086607 -0.21192354 0.73964906 0.12756395 -2.1045592 0.7435772 -2.1103156 -2.5724223 -0.6950383 -2.191449 0.47318637 2.3648682 -0.9866545 0.35576966 -1.6502296 1.0417336 3.4285705 1.4947159 -0.43506038 -1.0833347 -0.94868946 -2.065353 -0.6376689 -0.05901651 -1.0291531 -0.696832 -2.366322 -1.1351074 -0.30507496 0.50452423 -0.36483663 0.09969622 0.39059532 -1.547468 2.2426953 0.5565075 3.1986904 1.7482235 -0.35310292 -1.4192406 -1.1556151 1.7829789 -2.479311 0.26674044 -2.0237453 -0.49547642 -2.1332364 -2.8304942 -0.012045845 -3.4746017 -0.30897596 0.42422906 0.92328155 0.94757044 2.4910595 1.110552 -1.1009772 0.58768344 3.7771978 2.7936487 -1.35776 2.162781 3.0380542 0.6857368 -0.53786635 -4.454166 -2.5597591 -2.9929926 3.064823 1.937389 -1.483452 2.2579663 -0.41740632 2.3650799 0.8155535 0.3246926 0.80791426 2.2402725 -0.26509145 0.8008655 -0.47467774 0.623354 -0.0528742 0.8877311 1.1682769	Salicylaldehyde is a hydroxybenzaldehyde carrying a hydroxy substituent at position 2. It has a role as a nematicide and a plant metabolite.
135398105	0.46412748 1.6287973 -0.5677386 -3.5037296 -0.92222875 -4.041869 -0.53413486 2.3265738 -1.5600206 1.9537202 2.126515 -1.8651295 0.9707316 -4.824438 -1.3107847 -3.5780675 0.56509644 -1.4765339 -2.8717446 2.3069715 -2.4054909 -3.050034 -1.6869429 -3.4121928 -0.7187364 0.11186178 3.3810656 1.4811018 -2.1582646 -3.2831354 -1.2400293 -2.2999187 0.74387413 3.8578293 1.0897768 2.0480814 -0.45724598 2.0710242 2.0616112 4.69692 -2.1637795 1.4525732 -0.47421724 -0.014600523 -2.4261775 -0.39453828 0.0069967806 -0.23520818 -2.8839164 1.7434072 3.5778837 0.94441074 1.4327476 2.6601517 2.3687987 0.92831403 1.3216313 -0.035820454 -0.9828546 -0.8948319 1.721396 -0.23003253 1.2104312 -0.20789446 -3.4312582 3.2699645 2.6805267 1.4733083 0.058563486 1.329124 1.8872472 2.716484 -5.4671965 -0.9700228 -3.3547292 -0.73986393 -3.1757786 -1.7227547 1.0647475 3.8934708 -2.8463764 -3.3415332 -2.7926228 2.694147 2.5737386 -2.1704752 -1.908193 2.1894119 0.5053688 1.4331328 -2.0954654 1.1196606 -2.247918 4.490054 -1.9133518 -0.4064489 2.3986986 -1.8924551 -2.508921 -0.0660159 2.8851228 -0.61671954 -2.3920379 -1.5191495 -0.33796725 -1.7894703 -1.0118113 -2.308237 -0.72155416 2.1447945 -1.3487012 -1.1190646 -2.3216572 1.0458815 1.5070513 -0.8364642 2.3012168 1.6311105 0.16898136 2.2716057 1.0861715 -2.804023 -1.0180689 -1.1671815 0.77729654 -1.4792901 5.1219993 2.2485058 0.060172223 1.370216 3.3201127 -0.047724172 -3.460357 4.2741246 1.9879814 -0.48418015 -0.75980484 -0.8821127 5.0735755 1.43702 0.51411957 -2.2519896 -0.44588396 2.0406592 3.248485 -3.9221356 -1.0914588 2.9169202 -2.019503 -0.024986772 0.53155965 0.015910946 -0.6089252 -0.27233785 1.3242586 -0.954664 2.9841428 0.20633054 1.4388672 -1.5185477 -4.618449 -0.918056 -1.153572 -1.4999573 1.2736702 -4.0356755 4.705824 2.6230226 -3.584472 -1.4989423 -1.7541339 0.6260119 2.5947342 0.5760823 1.0548599 -1.9909248 2.832694 3.3955684 -0.7772654 -3.3848822 2.5961788 -0.395094 -1.4003803 1.6121789 0.7038477 0.37754148 -2.8969026 0.5777742 0.83440703 1.3166251 4.8495903 1.3747089 1.2906089 -0.7689048 -2.9691427 0.020745821 3.0288346 0.9233107 1.2347729 -1.1275908 -3.9398468 -2.3250408 0.8728608 3.864175 -2.3159833 -1.0243955 2.3925216 2.380805 2.4766054 3.0374799 -0.041072223 0.7845005 0.19523937 -0.21513903 3.4078672 1.2658448 -3.58118 -0.9702537 0.95447266 1.8221326 0.7915169 1.2289324 -3.8321116 1.01374 -3.1784992 1.0486875 0.90252966 -0.010881964 -2.6180997 1.8854853 -1.2143431 2.231158 -3.6892352 -1.2902694 1.0647082 2.7877595 1.7003839 -1.7813438 0.09798358 -0.17161985 2.9644964 1.3553021 -0.541718 -1.2800475 -0.67705876 -2.4515224 1.2204654 0.7442268 -1.2724015 0.4905264 3.1275034 0.9720769 -0.18652417 1.4899709 -2.3057091 2.1229084 2.6867669 -1.7135158 2.3161075 -1.5663552 0.4710394 -2.9269154 0.03334796 -0.6787703 0.21025208 0.48308882 0.7723896 3.6176512 2.4255388 -1.5401348 -1.18264 0.9338573 3.9660408 3.0308301 1.4190226 -2.7628376 0.3390622 0.947802 -0.8278175 0.83629155 -2.7276056 -0.58912706 0.026515633 -0.53753686 1.4696136 -1.1046941 1.1757469 0.26731002 0.296487 -2.430775 5.8898683 -1.6515129 0.9483287 -1.1019008 -0.6133316 -3.494461 0.7114462 1.1008792 2.2190852 1.7177167	1-carboxybiuret(1-) is an organic anion resulting from the deprotonation of the carbamic acid group of 1-carboxybiuret. It is a conjugate base of a 1-carboxybiuret.
10855600	-0.44671777 1.0061076 -0.63564706 -3.3237603 -1.5567148 -3.107938 0.2315037 1.2555683 -1.3833814 0.6969094 1.4564977 -3.0584772 0.58264184 -1.0280056 -0.33149877 -1.9625229 0.15948217 -1.2666899 -3.4759436 2.1677365 -3.1699169 -2.7927487 -1.1797329 -3.5500584 -1.7855952 0.36159533 2.2144628 2.7611508 -1.5727547 -3.4034348 -0.002856344 -1.6056523 -0.4399045 3.7448764 2.0042486 3.1201134 0.11275309 2.600143 -0.30014628 4.157746 -1.7200749 0.75991005 -0.40534964 -1.0374479 -3.7051034 -0.45845905 1.1185287 0.47375342 -0.26247 2.743129 3.036693 1.0619109 0.57085896 2.435714 1.7535917 -0.06391766 2.3672693 0.58946717 -0.08499731 -1.7658987 0.059231192 -2.4315686 2.414701 2.7220416 -2.3756998 1.0931382 2.5902276 1.3068137 0.23148528 0.15524694 0.6080038 3.0634072 -3.650516 -0.21931374 -1.3794122 -1.0946565 -2.641235 0.19092804 0.71064734 2.6336102 -2.4205403 -1.8261018 -1.7537792 2.7492194 2.049493 -2.5004146 -1.2454097 1.4090179 2.7922435 -0.62627774 -1.4491647 0.004956331 -0.16502015 2.4571533 -0.064354405 1.466575 0.6996262 -0.070105836 -1.451338 0.19586653 1.0732532 -0.6973262 -1.6674637 -1.1241823 -0.48966616 -0.954814 -2.5599449 -0.5853978 -0.9489361 2.1410427 -1.959186 -1.9560409 -2.6896799 -0.35257608 0.3598574 -0.8983895 0.91757846 2.2446086 -0.38799658 2.4173582 0.92970645 -0.06279728 -0.9667892 -0.1250336 0.4992346 -2.8642805 3.7229 3.0858166 -0.79478973 1.1837238 3.5633402 0.14218768 -3.2485256 1.7564144 2.057912 -0.42434 -0.8276184 0.61174446 5.9367943 0.88496375 -1.277399 -1.2167826 -0.7550732 1.9872257 3.003052 -5.20197 -1.4807061 1.8432759 -2.0777435 -0.12905729 0.16201876 -1.2897817 -2.6726818 1.8442872 0.6676063 -0.9405048 2.5140846 2.061845 2.5721807 -1.7476146 -3.7612715 0.2013215 -0.77497476 -2.586669 -0.12162426 -2.3850365 4.2948627 1.8744879 -2.6938684 -0.044593416 -1.0816025 2.3838153 1.2409271 1.3964221 -0.54490775 -1.595343 3.626312 4.1327834 -3.5611532 -3.873413 2.491847 -0.7842774 -2.1766376 2.0656674 1.9136443 1.3434366 -1.8463099 1.0343745 0.6851885 2.483879 2.7177272 2.5135207 1.2588154 -1.8789839 -0.35545734 -0.5615614 2.7926943 1.4757267 0.9683213 -0.40437472 -2.3711646 -0.16969308 0.7015368 3.2795186 -1.9427674 -0.72644705 2.361623 1.1071312 1.9312333 1.72501 0.8517834 -0.27792284 -0.4639485 -1.1518499 1.5905267 0.8541181 -2.7143753 -0.533522 1.6728384 0.79089445 -0.21529394 1.9981042 -2.2822406 1.7972068 -2.761583 0.6257431 -0.6133531 2.7742345 -2.7598424 1.7324852 0.61787856 1.5562657 -3.2516828 -1.9641747 1.603601 0.5959873 1.4029317 -0.36149484 -0.8561363 -0.5530085 0.4862491 1.7328463 -0.10466969 0.40092838 0.9281689 -1.6853912 -0.3529172 -0.1290083 -2.2739615 -0.31281254 3.8025942 0.84248525 -0.9238652 0.767294 -1.462923 -0.20019709 2.5194466 -0.36161572 0.7511153 -0.010774583 0.63747245 -2.4278893 -1.0427142 0.18025497 -0.49827385 1.1564642 1.6261883 1.0367585 1.8976489 -1.744429 -0.48876816 -0.54031265 1.5087237 2.5509968 2.717324 -1.1187501 -0.519115 0.4355982 -1.1782916 -0.68775266 -3.2550876 1.0492542 0.33902657 1.106264 2.473059 -0.21621159 -0.41071486 0.5186142 2.0237567 -0.84143513 4.743339 -1.0212766 3.0580359 -2.0647566 -1.583804 -4.2475176 -0.41497532 0.07737058 2.3410876 2.029022	N-isobutyrylglycine is an N-acylglycine in which the acyl group is specified as isobutryl. It has a role as a human urinary metabolite. It is a conjugate acid of a N-isobutyrylglycinate.
6918832	-4.06896 8.164679 -2.0669806 -7.375288 0.4987681 -25.004116 -6.9480567 7.065103 7.15313 3.4347217 16.129961 -17.167772 -0.9485369 23.39279 18.474419 0.92916065 16.161592 -1.874151 -33.775597 14.294069 -8.981825 -20.15993 -1.2801335 -13.847477 1.6393236 -2.5459917 0.7804632 20.099752 -6.103775 -6.1821012 -0.6301706 -3.9512177 9.804742 11.937813 7.986273 6.837991 -0.732807 9.536801 4.442159 -3.741923 -7.565595 5.1218786 -3.768038 -15.694646 4.8938537 -4.264863 15.097018 -4.0433702 5.2699623 26.078411 15.008844 -1.1720339 8.982288 9.380257 3.5290504 5.607521 -18.336008 -3.8973749 -6.6799273 -3.2018092 -4.5093875 -10.184494 -3.330903 5.193137 -4.5871196 -3.2548137 5.6794357 5.0037017 -2.5799868 9.484337 8.85902 -1.9923204 -5.2916765 5.4055753 -6.7408257 -13.80916 -22.63736 25.017576 16.395187 17.096283 -1.4747283 -13.027468 -2.9369617 0.33295637 3.9610379 -4.455564 0.0076570846 -3.1790276 23.871965 -8.852299 -3.105688 -13.079009 -2.1795564 3.0854626 4.3163147 -0.17611139 8.480998 1.0017924 -12.090087 -1.7877228 5.130029 -16.50381 -21.892515 -4.803647 14.124381 3.7120326 -3.0311503 -10.059669 5.1380153 -3.693509 -11.151735 -0.7905411 -2.5882149 0.9236361 20.879835 -11.590342 -0.15633523 -2.629063 9.186242 18.187422 12.231959 1.3437452 -16.304895 -8.822736 18.582523 -19.638311 16.573122 13.064323 -14.947383 7.300407 4.1871996 4.1793613 -21.748901 5.5938053 29.08307 15.882098 -3.8155534 -10.60277 14.815192 21.577332 -11.035315 -5.291374 -3.8874485 11.187123 28.73135 -17.923243 -6.099463 7.110229 -17.630732 2.7371323 21.187664 -3.5557017 -32.55656 7.1714597 -8.553737 11.081206 21.3798 7.591588 6.646299 -16.308813 -13.666281 1.5117292 -4.8098087 -7.686446 19.715769 -8.813192 35.512638 12.539481 -10.460995 -10.353819 2.7464755 9.825312 16.196304 -4.790823 1.0868912 -0.8393936 12.916602 7.981986 -9.135004 6.71381 4.480316 -5.5596437 -24.999155 -7.0442104 8.057637 -7.420059 -11.198309 4.404917 -0.0043921974 5.1131096 14.037973 1.6537905 3.7035434 5.229717 -15.590793 1.6318022 11.371935 -4.559354 -3.868575 -4.1428685 1.2358087 -18.601854 8.49852 12.5056715 -1.6799765 -2.714727 -1.5395882 -2.2782824 9.729161 8.688248 -3.5368135 10.010525 -3.7414663 -4.9523726 5.1998034 4.0999117 -4.488886 7.9078755 2.3864665 -10.345247 3.5402503 -13.543068 -11.439662 1.8949995 -13.963238 -7.52204 9.241948 -2.5198727 6.620845 -9.120123 11.0037365 18.498283 5.1155562 -3.4807 -10.733632 1.5983577 0.60487497 1.7311563 -6.5126395 -8.951841 0.7571884 -10.696662 -9.677198 -0.041626014 8.177245 -3.89623 5.7325773 -3.5798678 -4.730909 3.8869562 5.042852 14.863718 2.3093686 3.2569995 -5.893641 1.8338904 2.838357 -19.334948 1.9890769 -8.586917 -2.5900989 -14.3426485 -8.836995 5.7572885 -14.577111 -1.9878727 1.7063177 4.412737 6.398911 8.33114 9.718497 -5.6517453 -0.19740027 24.674887 22.933643 0.22472772 7.96645 6.204479 7.17809 0.45309222 -18.249964 -14.580393 -9.385809 11.284182 16.203413 -16.20525 5.469754 -3.2783933 17.991207 4.6246243 3.781091 -0.35968006 20.161467 -2.662742 5.758816 -15.375664 6.581144 -9.336312 9.557045 8.605139	Quercetin 3-O-(2'',3''-digalloyl)-beta-D-galactopyranoside is a quercetin O-glycoside that consists of quercetin attached to a (2'',3''-digalloyl)-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Euphorbia lunulata, it exhibits insulin-like activity. It has a role as a plant metabolite. It is a beta-D-galactoside, a gallate ester and a quercetin O-glycoside.
22982220	7.805772 9.663507 -1.8532193 -5.1490426 -0.37986743 -6.704228 -12.459478 5.2168083 -10.355469 8.885398 18.293678 -11.554513 5.1101217 14.120583 7.9759593 -9.965155 11.107043 4.158889 -14.447105 4.8325763 -2.6927907 -6.5871105 -3.1219184 -6.06371 -3.0823045 -0.6091485 3.2094092 14.185887 -5.834126 -13.840462 -1.9579268 -2.5407996 -3.9491432 4.586331 8.6004505 7.9800744 4.1379952 2.3260214 -0.8109634 -0.8138753 -1.2456456 0.5738924 10.28086 -6.154754 -4.0203624 3.6439962 5.8140173 -3.7907472 -0.46102935 -4.146343 9.44438 1.0491748 4.725984 5.641331 -9.109635 0.47533342 -6.4694033 -2.307977 -1.6522908 -3.1902657 5.247187 -1.6408491 -5.5745463 7.3824983 -0.52688545 1.5242416 0.42273164 0.21127412 -2.142526 -4.4283895 4.054978 -5.643402 -6.747448 -2.090944 -0.20852888 -2.8230085 -4.4868712 12.051321 8.864349 13.116206 5.977126 0.45111686 -0.51274145 11.869989 -3.4913318 -0.29163483 -4.799755 -7.3484325 12.816185 -4.118734 3.230697 -3.3034782 2.5327969 -1.6121842 1.511164 6.9292846 -1.9254216 3.2198443 -10.31797 2.7819083 -3.1012473 -8.30819 -5.868179 3.277045 -2.0808837 9.3238735 0.13986142 -5.7917438 2.2608705 5.4840746 -5.903581 0.27858925 -10.520413 -11.574091 4.8185744 -1.6357424 -1.8826132 4.9165597 2.1352038 15.654685 9.64882 -3.4259 2.3912358 3.1376996 13.736293 -18.033567 10.495993 5.919548 2.6013045 8.138488 7.9790955 -4.520934 -9.584843 2.7702308 10.184264 1.7657477 -1.0821235 -3.086161 7.0223823 11.724399 -5.4028187 3.5218854 4.6768475 1.378705 12.572211 -12.157551 -10.743818 6.3978405 -4.8157315 -3.1561992 4.203943 -9.381225 -13.851767 3.7468543 2.942851 -7.1275654 -4.506175 3.9490385 9.819616 -6.740886 -1.9664533 5.554345 -5.061327 -3.4817793 6.801326 1.9992507 12.07204 10.36079 -5.384601 -2.4030166 2.4954882 8.834948 2.7533288 4.1189528 -0.8116821 0.47003335 6.9236865 1.9157176 -8.200222 1.310637 7.6129236 2.8430612 -11.120736 -6.830923 3.5459423 1.9458952 -15.502681 6.474999 -4.934479 0.6745702 11.565848 4.3117275 0.9542366 -4.709767 4.3159113 -0.2181004 8.770502 -2.2706482 4.980936 3.1118453 8.46857 -6.989306 0.3955694 2.1316967 0.23715416 1.9437261 4.354641 -9.703412 9.507801 -0.95214105 -2.7019734 10.644814 5.9381595 -1.7379467 8.568271 -4.043463 1.2425375 -2.8917212 -0.58954775 -2.8188004 5.303898 -4.0467887 -10.526978 -4.5447125 -8.996349 0.9914522 1.7013993 -4.2138524 6.241565 1.6875782 5.978441 11.987929 7.2186956 -4.945484 -0.5069397 -4.5992427 -2.540285 -3.8329897 -4.5542974 -12.645569 -4.5835257 -6.976325 -6.405169 -0.17107926 -5.7139783 4.855258 4.910443 3.7080514 -7.1073947 5.583836 4.171592 10.555486 6.1688523 -4.9529223 -2.5731986 -3.5856962 6.8421893 1.3572049 -5.5149403 -13.0430765 2.1296618 -5.378928 -11.390551 1.5075538 -6.496572 1.0774653 6.44093 2.2837346 6.301592 2.8292062 3.5048046 -7.675025 0.8994365 14.556977 5.111633 1.6869727 2.4883456 15.047256 2.486012 -5.0347366 -14.081857 -0.533808 -7.102935 8.375466 6.420939 2.741589 2.54275 0.70328003 9.912811 7.082926 6.9811964 5.897071 9.612916 -0.0038146041 2.590408 -4.8336873 0.2688914 4.3704295 5.119226 6.046576	C7-indocyanine cation is the cationic form of a C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion.
16114922	-1.6605084 2.94163 -2.7144282 -4.734581 -0.47448385 -7.2213945 -3.3703403 3.8456345 -0.6310264 0.64188766 5.1981907 -7.5661016 2.571989 7.4479666 5.617582 -0.14887926 4.7761836 0.39417523 -9.896036 4.646215 -2.8227475 -6.2314816 1.9747721 -7.622298 3.002805 -1.8467406 1.373011 6.925483 -3.576732 -3.8063612 -0.81867635 -2.321594 3.5278754 5.3363028 -0.15165365 5.992229 2.4916563 2.9305742 0.65814006 1.0633107 -3.3965042 2.1653717 0.73243606 -6.717605 -0.50380474 -0.67945164 6.8533163 -2.6839206 0.67592216 7.366392 6.439113 0.14142334 2.2645714 4.1714396 -1.4924929 0.6764383 -6.2964077 -4.095168 -2.0856566 -0.9419869 -1.613328 -2.7444823 -0.79147065 1.6056068 -2.7887654 0.5544742 0.9811131 2.2874901 -1.7766454 4.7545223 4.45644 0.55463636 -2.9784067 -0.6933088 -3.5460572 -3.930012 -7.0200973 6.2552414 8.490016 8.124525 1.858073 -4.6532507 0.0720753 0.6466417 0.5169797 -2.325236 -1.4288411 -1.455296 7.5536838 -2.0075328 -2.3186035 -4.274845 -0.10003255 2.4331787 1.5443773 2.5184584 2.9760766 0.013177022 -7.285918 -0.14075013 0.44166684 -6.888577 -7.3780584 -2.1080105 3.1150544 -0.057896286 -1.8799205 -3.8970225 1.4545705 -1.5592583 -2.5424092 -2.180584 -3.213825 -0.98038137 5.054949 -3.6131897 3.5739799 0.680857 0.54161227 7.088955 2.7551312 -0.9084489 -4.673025 -3.055735 6.225372 -5.091367 5.671287 4.7941623 -2.6847854 1.2761992 4.4646397 1.3221104 -9.717882 0.5954956 7.946777 4.9097624 -2.6242507 -3.9731112 6.16632 7.1955476 -3.3990614 -1.9476897 -3.7535872 3.059212 9.697219 -8.86087 -2.1908247 0.9910648 -5.653657 2.043967 6.7067695 -3.4263432 -13.358318 2.5767424 -1.7458203 1.3741074 6.749557 1.0268934 -0.1326077 -7.1626997 -3.4634395 -0.5721792 -1.7671212 -2.3662453 6.401013 -4.424432 10.678232 4.6464357 -3.8761418 -4.100299 -0.25479457 1.1286201 7.005475 -0.9565835 1.6414918 -0.8341286 5.1651073 2.7253084 -3.5197802 1.8063318 6.5919785 -2.850682 -8.079566 -1.9805126 2.992566 -1.9864056 -7.164101 3.201742 -1.4837484 2.6161168 5.7557645 0.38895878 0.79017186 -0.3242066 -7.3058987 -1.5704312 3.4968467 -2.1984334 -1.1025275 -1.9696724 -0.889915 -7.4960804 1.3023136 3.5083284 -3.2197733 -0.80055594 1.633821 -2.6707668 6.0332775 4.0488176 -0.91869634 6.4038835 0.76501226 0.23147568 5.2982297 -0.053127833 -3.2170494 3.103345 1.4795575 -3.457014 1.5201865 -3.782583 -7.4311137 0.21575783 -7.957107 -0.69031584 5.1213236 -0.9665608 1.1675885 -4.465591 4.7960324 9.690776 0.29402092 -3.0510535 -2.5598965 0.60888565 -2.2794015 0.61838204 -0.13878089 -2.1159418 0.74874854 -3.2361586 -4.181858 0.5857495 0.9321751 -3.7091525 2.7786107 0.9344145 -2.8692288 2.1460361 2.6738315 6.644849 2.1447282 0.18405698 -4.454365 -0.9906856 2.8122423 -5.1146626 2.4415896 -5.5878224 -0.18680133 -5.438906 -4.8195863 2.094241 -6.8689256 0.4955688 0.9272713 1.5200971 0.8448155 3.3972492 3.4267328 -1.6105666 1.610854 10.429107 6.176068 -4.4023333 2.8937676 5.1991115 1.0319614 -0.8239754 -7.7771277 -4.161973 -3.1123598 4.599946 4.528497 -5.048984 4.0194154 0.3560608 4.883781 0.0039319918 2.6995885 -0.43261436 5.0307927 -2.4771612 0.6034924 -5.382417 3.479607 -1.3940415 3.0789902 4.144567	Monodictyphenone is a member of the class of benzophenones in which one phenyl group is substituted at positions 2 and 6 by hydroxy groups while the other is substituted at positions 2, 4, and 6 by hydroxy, methyl, and carboxy groups, respectively. First obtained from the fungal strain Monodictys putredinis, isolated from the inner tissue of a marine green alga, it was subsequently obtained from the fungus Aspergillus nidulans. It has a role as a metabolite. It is a member of benzophenones, a member of resorcinols, a monocarboxylic acid and a member of benzoic acids.
134160299	-2.9285762 20.085512 12.191174 1.0548726 3.6840215 -50.558575 4.4130797 -0.57030755 32.0371 8.898046 -2.8367043 -13.194646 -24.01738 19.906685 13.451506 -7.485726 12.484042 -19.016262 -61.910816 28.698399 -13.639425 -35.419697 -27.571625 -12.925623 -25.71116 6.9600053 3.8618705 14.459936 3.9314563 -14.027602 4.58753 -2.5265696 8.288331 21.268993 44.07213 -1.4828362 -11.708379 25.5523 5.0078883 -1.3601067 -30.016415 8.932539 -5.0520625 3.9081538 -6.677061 0.85834557 -2.001624 15.30024 -1.7143185 51.38624 16.810635 -7.568107 23.580769 1.3528674 37.55669 1.5437179 -9.862638 21.37658 -9.441612 -3.937002 8.860994 -18.890877 -0.5631283 14.779083 -12.579551 -2.6783614 8.515696 10.288882 -2.3412852 -20.868189 1.9097426 11.680374 -20.17621 13.786288 2.9625463 -14.664418 -39.791836 30.45516 -5.8511286 5.865175 -19.728409 -17.484673 -10.961373 5.335409 11.643789 -3.1269343 23.862846 7.4721203 17.961517 -10.921452 -2.2167363 -2.4146543 -0.42523482 4.814745 -2.7195365 -14.543254 21.50339 7.598329 0.9106578 -8.619669 22.233608 -0.9923458 -33.362476 -0.52747446 23.491423 12.548204 1.6333197 4.036485 5.2517595 9.879015 -15.868728 16.195538 12.37886 -6.6727343 37.024124 -22.544437 -12.896002 9.547333 27.32106 18.366232 25.482891 7.9248314 -31.251205 -9.231923 13.698622 -51.121662 37.674675 18.583172 -30.701694 19.371044 -1.1694108 7.7427235 -26.105375 37.63858 54.486366 13.223838 15.983911 -6.574503 33.09145 33.296383 -20.970835 1.2815378 10.341688 8.952913 55.80843 -15.942569 -20.168112 39.392666 -31.094698 6.9269524 25.545982 10.030272 -22.44383 7.532021 -2.853068 19.16796 43.91278 25.121565 47.28669 -10.352308 -43.548897 3.2946408 -19.885468 -1.4042225 15.43373 -5.789302 71.786835 17.597094 -22.753942 -0.038389727 20.152163 26.545835 19.934143 -9.080761 -7.5526137 4.145511 30.483332 27.121758 -6.0588884 -1.9203012 -27.707531 6.84511 -25.115614 -1.0788877 4.4619 -9.289019 10.234227 -22.568554 6.77351 -4.759098 15.729227 13.271936 4.632395 17.570024 2.5091867 19.865326 2.3754582 2.0692265 4.7423496 5.358202 2.2634676 -3.239443 13.780773 32.461826 15.140755 -3.668887 -9.302807 0.3034529 -2.881337 20.93238 5.844384 -7.0130787 -21.539587 -11.358769 -14.724237 20.91247 -4.576287 1.2603364 12.768899 -18.099318 -6.9753575 -5.754294 0.7448231 22.898966 -9.374939 -25.359484 -25.494547 4.552969 14.194926 9.269385 1.8225963 6.2925158 9.995637 4.7960587 -7.061488 2.5973969 31.336699 -1.0453978 -34.302723 -15.603046 -9.96426 -7.273342 -2.3284428 -3.635576 22.705523 6.7837577 3.3198512 -19.596682 -4.866844 -4.8841524 6.930224 8.576476 -15.985781 13.271818 18.681183 23.709675 -1.2877611 -38.54164 -19.11067 8.952448 -19.885323 -14.822627 7.717672 -1.8029038 5.7516236 -12.645411 18.745802 10.793063 21.165865 -2.91702 1.8638325 3.6934965 1.9675438 -0.3887323 39.07646 37.836056 -1.6421505 -17.78354 18.028234 15.684578 5.1916394 -10.5509615 2.7587423 -0.7498051 24.245047 -21.82619 -15.258373 -12.633488 30.307178 8.905347 8.214964 -12.767136 43.66304 -1.974618 13.477882 -32.955597 -5.7755585 -10.128469 18.728712 10.194298	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is a heptasaccharide composed of three mannopyranose and four arabinofuranose residues in an alpha(1->2), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
52952751	6.7414455 8.504217 2.6303487 -4.051404 -7.2350116 -13.01132 -5.4596543 -2.8938358 11.6483135 11.438856 10.333961 -11.30264 -8.466897 20.23837 6.674167 -0.3097815 22.041765 -6.839055 -21.441803 11.228435 -5.5968637 -23.708582 -15.569071 -0.049835443 -14.531841 4.234786 -0.32905674 20.000652 -0.4170414 -12.178611 3.6477077 0.8536029 -1.1399552 11.351894 21.891968 -0.85239214 -4.6689744 12.118563 -6.7721877 -0.1414469 -12.945571 7.4685917 20.007877 -4.9101934 -4.5564876 -1.9325088 -0.19041753 3.477147 -4.1924095 13.7011385 11.604575 -10.905214 9.32773 0.7735793 7.8815565 14.118695 -2.5242128 15.322467 -2.8991306 -2.0524569 12.791505 -12.68761 -4.9649734 20.675783 -8.826354 -6.0059624 3.9384193 6.945297 0.8361613 -8.003539 -7.747501 3.0109646 -14.17837 -1.1803699 7.7018094 -7.930933 -6.215137 20.57044 4.023887 8.960991 -6.972793 -6.301241 -3.2027466 12.33316 5.2333975 -6.6406283 7.423945 -5.46296 17.12454 -5.8156495 6.109515 -2.285995 -6.4113646 4.268869 -1.41835 5.767926 3.5803347 8.163479 -10.162117 -5.5585446 4.8218474 -14.26092 -13.304712 2.1201417 10.927673 10.470286 -7.912433 -12.473404 -3.3486557 13.627966 -13.831259 10.267948 6.526297 -3.2308953 17.389494 -10.442236 -1.758088 -1.8789005 12.158615 15.008095 8.977236 6.6888027 -11.312188 -4.57883 16.033018 -23.457043 17.805853 6.594844 -8.626739 14.9192505 0.7896204 3.5208895 -17.406513 9.145387 23.668913 9.492457 6.917058 2.1501248 20.496735 16.810566 -12.552633 0.6407445 4.399837 7.138283 12.801811 -12.948384 -14.668655 12.313999 -9.912297 0.5632579 -2.421431 -1.5839535 -14.477691 5.454741 6.9046626 1.8415514 13.722842 11.097195 19.44521 -7.9680285 -12.690926 3.76804 -10.996072 -5.418899 -13.491143 0.7261432 25.62419 6.0275726 -13.321477 -4.9255857 7.907668 14.388714 2.6725082 -0.32375485 -5.2517457 -2.726424 3.802638 14.019862 -4.019312 2.981384 -11.400183 5.8885427 -15.570888 -0.6435812 8.086341 -2.024075 -7.984654 0.7669494 3.9345353 0.7140713 14.287285 9.239533 6.6206207 -5.4783196 6.637923 4.54305 12.592101 -1.6745191 2.8707116 4.964751 3.7072992 2.3123393 9.640994 18.35113 7.3166237 5.2157 8.705308 -1.3823649 5.217414 11.878843 3.0764902 -1.7523638 -13.52178 -11.925906 2.2974987 5.14656 -0.9960176 -2.3160455 4.9567494 1.8804252 6.0462265 -8.267717 -7.1654725 3.4195971 -1.580917 -18.387478 -7.5484004 5.322314 6.250747 10.164494 -0.3415172 2.7247007 6.7459183 -5.347341 0.657211 4.2636 10.2637825 -0.41276556 -10.468615 -17.140215 -7.958915 -0.6015801 -9.573195 2.0730214 -4.3227386 -2.7590854 -1.2533062 6.055536 -5.7198777 -8.956776 2.999479 4.1388135 -8.028639 1.9666756 4.8805385 15.331994 6.0732236 -11.47531 0.95348537 0.88521326 -15.104208 -1.0810791 -6.2601047 0.91843706 -3.844211 -10.009968 7.2787848 0.40384215 9.782958 -6.879535 2.7261162 -0.51020986 -4.810375 17.347197 14.940091 6.248587 -4.260274 1.3415352 -1.400297 -5.6759486 -15.36685 -5.877385 -1.3992738 0.44449353 3.8388505 -11.41129 -17.256361 -0.58872324 18.44369 7.8634295 10.165596 -4.684232 27.465227 6.417745 -5.533744 -23.47219 1.8581103 -6.868165 8.336502 11.845438	1-oxo-3beta,23-dihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside is a triterpenoid saponin that is olean-12-ene attached to hydroxy groups at positions 3 and 23, oxo groups at positions 1 and 28 and a beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a triterpenoid saponin, a carboxylic ester, a monosaccharide derivative, a pentacyclic triterpenoid, a beta-D-glucoside and a cyclic terpene ketone. It derives from a hydride of an oleanane.
72715842	3.4298327 9.160678 1.9645798 -6.166738 -2.9945354 -5.761644 -6.8928766 0.36596784 -11.560741 9.313065 14.800179 -6.400584 5.1386676 2.6832826 2.874261 -3.6066835 7.492992 6.8911276 -12.76877 3.602578 0.7639587 -0.8573712 0.49369794 -9.73666 -6.0300717 5.558033 2.580293 13.27458 -5.2423177 -6.5985537 -0.4116423 -6.158868 -4.4463625 4.3231015 16.31603 8.912353 0.4572198 10.171851 0.005415508 6.0181036 3.1326604 -10.860638 -2.5177474 -1.2961041 -9.314178 4.76108 0.46363264 2.2716796 -3.9826374 4.8390408 8.927063 7.0952616 8.804685 6.8521614 2.0900931 -6.2618155 -2.6598878 1.9583127 1.0840814 -5.538488 0.9065439 -10.389203 -1.2461784 13.427844 2.126699 1.273994 2.787645 -0.17325836 5.4563994 -13.28112 6.246306 -2.1500611 -4.0524335 1.1192328 -1.1938785 4.0829988 -3.63865 10.782778 5.717936 2.7767074 -3.8469024 0.8701593 3.4988863 12.676278 2.6743608 -0.80362505 -3.1075373 -0.56372213 11.470478 -10.252684 1.8527008 2.6392672 10.304047 -3.6553855 -3.1499376 -1.8554405 -1.6546389 1.0410733 0.7698625 3.9873981 4.2267365 1.025101 -6.853151 -1.9010426 -8.62701 6.8069773 -1.3207924 1.9456884 6.3232646 7.453411 -5.4371037 0.9861859 -12.851744 -6.7726574 -1.6963946 2.5597377 -10.10786 9.736215 6.756469 10.982314 16.044838 0.5043285 5.7128444 1.4129499 11.20172 -21.27772 10.49449 15.435238 -8.031976 12.58644 10.432829 -9.175123 -4.952609 2.1380863 9.77527 -5.073769 3.7882805 -0.92014354 13.390348 6.116769 -3.2888474 0.38826078 4.833982 5.1695843 9.651895 -17.21261 -5.130232 11.557091 -9.20896 -1.159283 -0.98530775 -3.1957796 -11.825937 2.4413342 -2.3194818 2.4791303 -0.37635085 9.332329 16.550344 -4.0645547 -12.88899 7.0385156 -0.5978048 -5.041663 10.967216 1.4121537 2.6001158 11.753384 -3.4592795 6.435546 -0.23324588 6.7452083 0.284962 4.2041373 0.25657213 3.5015311 13.083788 2.7864265 -7.3166947 -3.9418232 -0.1062004 2.409713 -5.268382 -0.11739624 8.572815 2.3709464 -4.1484385 -2.6619492 4.6954837 6.959388 2.7801073 11.528602 1.9119872 -1.754936 3.4990432 8.274788 8.520476 4.4741135 7.200511 3.2773347 0.28858992 2.820664 2.8157303 -0.162867 4.740329 -5.8135805 0.8123579 -6.643302 3.7150247 -3.4342637 -4.0473776 4.5652175 8.254877 -11.52439 5.7430277 -5.8274417 2.558723 -8.9763 7.102059 -5.704231 -5.0335407 12.38714 -7.561901 4.7051578 -17.797424 6.3594575 -9.942393 -1.6193783 -4.6156697 5.460605 6.9156213 1.5756042 -0.55888456 -5.6840224 2.802546 0.19439676 11.482429 -3.4321733 -10.427594 -8.025187 -3.2549238 -1.6832201 1.0259591 -2.3177733 -0.5737761 5.5145736 -3.4606433 1.0205966 -5.017066 15.252878 11.378353 2.0849092 -1.5474374 2.3687856 5.997557 -7.361419 12.150498 -3.237515 -11.039421 -6.883463 5.423026 -6.0758224 -4.863812 -4.1128054 1.8511443 2.5483022 10.111871 -4.5077815 9.785138 -3.13575 -6.5566525 -0.94717073 -0.3024711 3.062976 -2.3190944 16.059029 -0.6175046 2.5745435 8.395003 -5.8953805 -8.80277 8.723165 -3.8616772 2.1644416 8.2502165 8.929844 1.4039336 -6.295625 8.430202 9.464184 4.22306 0.9003723 5.7207227 -1.1166887 5.331591 -0.37538782 2.7556171 1.2413187 1.1807528 1.6420583	(4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoic acid is a HDoHE obtained by hydroxylation at position 2 of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a hydroxydocosahexaenoic acid and a homoallylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoate.
439322	-0.48357525 2.2860131 2.3714468 -4.8497 -0.044740856 -5.1123104 0.8122806 3.584025 -2.528183 5.121913 4.694639 -1.9086465 1.8810726 -2.917515 0.20074624 -4.5822363 3.0862024 -0.47448286 -8.610272 3.638779 -7.2112756 -6.344419 -3.6652527 -9.106526 -4.3717046 3.9579864 6.3735223 4.987521 -4.034527 -4.590145 -1.0017775 -2.242193 0.6458315 8.589978 3.111218 5.5037913 1.6822654 6.836011 -1.6502153 7.3074408 -3.6281266 -2.4965584 -1.5369346 -1.8991629 -6.173875 0.75834906 1.7028363 1.546728 -2.991052 4.983362 4.367973 2.8746305 2.950129 2.5673764 4.9012933 1.4551524 3.9263473 2.2800586 0.5304106 -3.9634924 2.3877258 -2.7276092 5.9232335 4.1347704 -0.9049096 -1.3071587 3.666331 0.23534185 0.60791844 0.88822544 -0.20926932 4.849705 -6.7986116 2.9625525 -0.82120734 -0.30167282 -3.5506492 -1.4923443 1.8693241 1.5080551 -4.4499407 -3.47174 -2.1751423 3.5741704 4.107794 -2.4314487 1.4844308 4.148907 4.995618 -0.16758206 -1.2827746 0.9033789 0.6627749 4.897493 -0.02448839 0.8645487 2.7349763 0.6889534 0.7608886 3.3961022 3.494767 3.739504 -0.58433634 -0.92548984 -1.1483355 -0.87134576 -2.7331815 2.5727797 1.8075541 8.127799 -5.8176956 -2.9897778 -5.737164 -1.4476467 1.1046118 -1.112999 -0.65089077 1.3842549 -0.8731541 5.309744 3.9756 -1.0455754 -3.758769 -1.1204698 0.39317906 -6.803426 5.8419905 4.239185 -0.07906368 7.8380713 6.0816936 -1.7179265 -4.9456654 4.5395474 5.193811 -1.3757675 -1.7169685 0.7400483 11.202773 2.3212862 -4.7468343 -2.3755744 4.070677 6.186637 7.7788906 -10.507075 -3.0920959 5.860002 -6.9888372 2.1100981 1.9114349 -0.8938972 -3.514288 4.57006 -2.6764011 0.44850957 5.853114 5.119631 7.7918625 -3.5002925 -4.8961916 -0.46391767 -4.298284 -4.6992993 3.3033586 -1.6907624 6.2865677 4.0513597 -5.5161366 0.20403476 0.5439115 4.8632345 0.7509552 -0.7055898 0.2126018 -2.6078203 10.488527 7.4494615 -7.1194577 -5.916231 4.3988667 -3.2012134 -2.7056367 3.8996818 4.377251 1.3038778 -0.9374987 0.30887347 2.4207873 2.1194525 4.292609 5.294617 0.39386636 -1.5113637 -0.35975522 3.4321303 3.2374256 1.2706757 1.6657814 -0.26247248 -3.1503932 -2.540354 4.250867 5.1884174 -3.4859288 -2.0206196 1.0648205 1.629798 2.3500795 2.892582 2.4410257 2.0475948 0.69983786 -1.5725069 2.9938667 3.4952595 -5.980012 1.7952726 4.0424976 1.1765991 1.7492857 4.343635 -2.5476575 4.1399193 -7.3249745 -2.2327075 -2.6415918 5.531672 -1.2698034 1.4514618 -0.9384619 2.285424 -5.9220295 -3.3474548 1.9420316 1.1233234 4.002745 -0.5257876 -0.3633763 -0.50469756 4.3318286 3.076419 1.2197222 -2.5416698 3.277123 0.09765131 0.55959606 -2.45043 -3.2397056 3.391679 7.466545 4.2541294 1.6981963 2.7526395 -3.7541037 -0.6709032 4.4125404 -5.0525827 0.932437 0.1085553 -0.20305935 -4.651639 -2.1398335 -2.5511694 2.0379155 -0.43990523 6.104939 3.3945715 7.2290173 -4.7247086 -0.69131994 1.0379341 3.9818523 2.4045863 5.519712 -0.053114437 -3.3638098 -0.86057043 -0.64550465 -0.20222953 -3.1391912 0.75068337 -3.7447748 -0.32071006 7.598266 -0.8647306 -1.3871058 0.9879208 5.3412194 0.0947438 8.867736 -2.0614643 6.740269 -0.6914833 -1.662966 -8.881529 0.93298835 4.3124347 6.382689 2.5060313	Pantetheine is an amide obtained by formal condensation of the carboxy group of pantothenic acid and the maino group of cysteamine. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a thiol and a member of pantetheines.
11953850	-0.940719 2.160037 -0.6666925 -1.5373552 0.29069045 -3.605921 -2.770419 1.1881859 -1.7079828 1.2080827 2.7654953 -2.1824758 0.5478686 2.6807113 2.1768258 -0.7003959 0.9183595 0.0016110837 -3.793456 1.3635631 -1.7830665 -1.5147357 0.53856355 -2.3123057 0.38004467 -0.7374354 -0.43213716 2.3644736 -0.623685 -1.579541 -1.2560339 -0.7061854 1.338075 0.55864155 -0.19972481 1.9906777 0.6541444 0.64519876 0.08297375 0.202337 -1.2933625 0.34820756 0.54145986 -1.9996442 -0.12755734 -0.32813567 3.2622576 -1.3622013 -0.4625496 1.4463763 2.8455803 0.15732545 1.0549808 1.3482091 -1.420471 -0.025231507 -2.5407765 -2.3777168 -2.0290866 0.34088463 -0.45047894 -0.4251675 -0.7353101 -0.62482905 -0.21549313 0.78143644 0.08328332 0.7099496 -1.4723446 1.5502547 0.8093239 0.4195798 -0.3365097 0.23957264 -1.0393991 -1.7960941 -1.7470591 2.5330055 2.5350773 2.4695632 1.3397303 -2.0851793 -0.0038783625 -0.58794314 -0.70487094 -1.0381796 0.45612645 -0.9306588 2.9201608 -0.57850766 -0.2206611 -2.772803 -0.21880929 -0.15385216 0.41822577 0.9553687 -0.016544923 -0.05298955 -3.1924572 0.14158499 -0.53848696 -2.3484929 -2.5716572 -1.4298147 1.864016 0.024494767 -0.04331872 -1.3851709 1.220286 -1.0931488 -1.0292224 -1.5763505 -1.193444 -0.8533932 3.2098622 -1.5676578 1.1986482 -0.573546 0.4562838 2.2706327 1.0781751 -0.21334668 -2.424458 -0.9368055 3.295997 -2.353544 0.6547036 2.3065171 -0.073101774 -0.14519095 1.3821563 0.24521151 -3.1012557 -0.2636772 2.828604 2.8341691 -0.9278463 -3.275834 0.9184091 1.9243121 -0.8242378 -0.11622247 -0.97974813 1.8705728 4.4679594 -2.784526 -0.54973423 0.45088145 -1.8474119 0.4865501 4.2374573 -2.2517753 -5.7171526 0.9640119 -1.0581846 0.59041834 1.8262478 -0.325233 -0.5439143 -2.877902 -0.51520073 -0.15374048 -0.6375227 -0.7560714 3.1957712 -1.2447298 4.609847 1.338373 -1.3250926 -1.8846747 -0.28535488 -0.3091121 2.757526 -0.9101467 1.3129272 -1.3794911 2.0135274 0.046185657 -1.9543359 0.34635517 2.8586016 -0.92398876 -3.79388 -1.1173681 0.6959525 -0.47457445 -2.9501781 1.3472661 -0.98212457 0.38856292 2.2363575 -0.4350755 0.050257776 -0.17651136 -3.5055153 -0.50508034 2.3707328 -1.0652301 -0.84849954 -0.5261449 0.26606587 -4.3237233 0.8855734 1.7185824 0.047985688 -0.3099 0.63275695 -0.87781185 2.8301048 1.3628385 -0.6914005 2.9965453 0.14483467 -0.06147746 2.0564928 -0.5128926 -1.0827358 1.3976561 0.24810791 -1.5891128 1.0674386 -3.4720888 -1.9875512 -0.74936825 -2.7825928 0.041196227 3.1949546 -1.0334972 0.5651077 -2.1945791 1.1390119 3.3791723 1.4247934 0.065594584 -1.4967196 -0.85215145 -2.2285206 -0.09303074 0.90115416 -1.0576136 0.16274473 -2.2152114 -1.9322853 0.12716652 0.5161138 -1.335323 1.0534031 0.1013956 -1.0213529 1.4237734 0.31338122 2.4863968 1.1785057 -0.061121777 -1.6427761 -0.38946393 0.9802005 -2.1738172 0.28265724 -2.2097914 -0.079523444 -1.6842741 -2.1297286 1.4005846 -2.6429653 -0.59138155 -1.0543447 0.8296236 0.12014777 1.9564381 1.555638 -0.5152168 0.9385855 4.3382125 3.5042086 -1.0322003 2.3895984 2.2836988 0.5310283 -0.34551775 -2.9711 -3.1834638 -2.0472832 2.5443904 2.025165 -2.0020573 1.9899504 -0.40652376 2.0735836 0.7241145 0.85011923 1.18842 1.9976532 -0.8776892 1.4042022 -1.4101601 1.2072297 -0.06609761 1.2237387 1.577177	Catecholate(1-) is a phenolate anion that is the conjugate base of catechol. It has a role as a plant metabolite. It is a conjugate base of a catechol. It is a conjugate acid of a catecholate(2-).
71296195	6.401478 13.149934 5.79271 -13.815973 4.164652 -12.736861 -5.4786673 12.505897 -7.6116033 6.50557 13.447347 -15.0424795 1.3665076 -6.7794037 -3.6982403 -8.15284 -2.4964485 10.935012 -20.007948 0.35501418 -12.795979 -7.8870625 -0.3598907 -23.912521 -7.0083942 13.060943 0.31962994 16.006273 -12.349258 -11.847932 1.9894314 -10.3569565 -4.3851953 11.484626 14.595082 11.201791 -9.191632 27.869291 -4.2731366 12.36952 -7.2970366 -14.774491 -2.688282 -8.286476 -19.990498 -0.48369634 -3.6637452 7.539446 -2.1030958 12.712487 16.881668 7.2484913 11.556735 10.401567 11.873368 -14.590401 3.8857453 -2.7855287 -2.50012 -7.1176925 -3.1183486 -21.871277 4.543646 24.717691 10.683978 1.2707926 1.4674538 -4.1710854 9.599441 -1.7695231 -1.2047747 -0.6734562 -11.006202 12.374327 -5.2851143 1.2197548 -5.426047 12.345484 3.0276506 4.890079 -13.409388 -4.80138 0.100410864 11.5348425 4.3113823 -0.81092536 10.659576 10.132898 25.402096 -11.737519 4.485085 11.330487 10.259782 -2.445622 -0.2850355 -0.48237562 7.2255363 -1.8783095 12.315317 13.655048 12.960699 9.907483 -10.640405 -2.5356421 -18.565662 7.17562 3.6397982 1.4430875 6.2116666 19.089102 -9.202014 7.7120357 -16.128588 -2.5554914 5.5701556 0.691735 -5.522207 5.964862 12.751949 15.8067665 23.253532 6.87327 -17.650288 -2.0937598 8.718333 -29.112137 16.863459 22.99315 3.8938732 14.387009 21.856804 -11.497988 -9.898911 11.078829 16.837198 -3.9184833 9.260056 6.95178 28.05542 0.8835138 -13.512193 0.47884735 -1.2948164 9.674628 25.070833 -30.467106 -7.749266 24.550737 -16.880342 4.140888 8.803719 2.1449666 -15.224107 4.09367 -9.957961 8.561389 14.391369 23.865498 30.574602 -2.751358 -20.94797 3.4535286 -13.647216 -14.802435 15.541147 0.2005004 16.115509 16.923216 -12.904639 15.254903 11.024272 18.791523 -1.8839085 0.20381674 -6.517328 -2.617403 29.69398 11.843942 -21.163979 -25.570717 1.668663 2.7983158 -10.827698 3.1447322 13.335373 8.679005 -2.2087903 2.6099167 10.918737 16.276632 5.015915 27.129078 -4.5583644 -0.6953942 -2.2926447 1.5513998 3.7929316 13.167448 6.865128 2.9532673 -16.280598 -3.165185 8.216658 10.3166275 5.594919 -12.600717 1.3967546 1.0904473 0.8148494 5.2755857 -8.204377 -3.5263875 8.661949 -16.4061 -2.5742543 0.030250058 -13.42677 -2.242696 21.781017 -6.443367 -7.4988475 10.697082 -10.49996 10.969111 -35.96779 2.3378386 -10.327322 2.3470953 -12.695375 13.389817 1.8759673 6.8560405 -11.326767 -11.399949 3.0996993 0.9297331 25.132301 0.25541395 -10.33185 1.1829154 0.09994048 -5.0515194 7.4703503 -7.554641 10.394002 5.7011075 3.9793038 -4.6847086 -5.856372 14.468954 11.76845 -1.1953148 -1.9275732 1.3670491 3.278228 -5.084672 10.977888 -17.466978 -12.49752 -6.6401076 4.3805833 -11.610161 1.6783502 -9.6578245 14.14111 -2.159131 0.123976305 -11.907052 15.21457 -8.714401 -9.035505 -5.405304 4.206091 2.2687647 6.857747 25.168379 -8.375587 -14.242558 14.472662 -5.673447 -6.920877 -4.2069807 -8.039243 -4.772469 18.906612 5.9641542 4.1582007 -4.4097223 12.422643 8.316155 18.082443 4.327234 14.516553 -3.2012706 9.046181 -16.329332 6.874943 -0.5384062 9.190341 12.575669	1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
188360	-1.8182052 3.342725 -1.0107195 -3.795308 1.7819761 -7.6274347 -3.7393844 3.5244122 -4.838657 2.0910141 4.2597013 -4.9534926 1.6623333 1.0426309 1.6060888 -2.404807 0.26720193 0.59057367 -6.786655 4.3106985 -6.0339136 -2.0481377 -0.84017277 -5.710185 1.0218754 0.96814644 -0.15807189 3.868452 -2.5872982 -5.0292964 -1.1872396 -1.9878292 2.348505 3.0205421 -0.40427494 3.474385 1.3692665 3.058606 0.2483852 3.7112186 -2.6128469 1.5423201 0.25507396 -2.1810331 -3.4437957 -1.3145671 4.705207 -1.3289107 -3.0301435 2.9622085 5.133649 1.4376785 1.1465598 2.2204685 -0.72969097 -1.4566905 -1.3060659 -1.9311199 -3.3991709 -0.39928362 -0.5214393 -0.12893936 2.6331148 1.5756015 -3.296424 3.0671036 0.099062815 0.86945915 -1.7562835 1.967408 0.47342113 3.9341905 -3.7614639 0.58197045 -2.9862916 0.31210726 -3.063275 1.9031439 2.98117 6.090088 -0.43946266 -2.6013107 -0.56711155 1.4161525 0.23845258 -1.6743634 1.3752205 -0.010355383 4.1791186 -0.16063863 -1.6633332 -3.7978046 -2.5686235 3.1390774 0.5115948 1.304095 0.16076423 -0.8899317 -5.7503324 1.5523056 -1.2604637 -0.11341235 -2.4324203 -1.8185652 1.1255965 -1.7961127 0.79248536 -3.2851064 1.0556041 2.083811 -2.4296658 -3.8701627 -4.6565003 -0.6353309 4.042637 -2.9220953 4.140141 1.7604284 0.962149 5.018432 1.0198098 -2.027255 -4.384717 -0.6984593 6.2831707 -4.9720283 4.205232 6.139986 0.79136616 0.49132124 6.116943 0.8078835 -5.599053 2.2014122 5.179412 0.98632044 -3.8114164 -4.7312512 2.6820135 2.708781 -1.6804246 -0.93118966 1.7834356 3.8353934 8.808193 -5.586206 -2.0790453 2.679555 -6.142324 1.5334318 7.090357 -3.4963927 -8.021959 2.331693 -1.5823386 -0.20791951 3.096116 0.27025163 1.3313715 -5.7221813 -1.1074151 -2.0534701 -3.9128602 -2.9369278 4.4990983 -3.924929 7.98877 2.7567058 -2.1031773 -3.2321763 -1.6063535 -1.3200345 3.893486 -1.0911144 2.8194108 -3.5902221 6.8442254 1.3306222 -6.9067354 -3.3778548 7.8323836 -1.3593103 -3.5057173 0.41775554 5.1425757 2.0766907 -5.383716 0.9853071 -1.0619082 1.1971912 7.8867574 -0.82388073 -0.31207785 -3.4656806 -5.293262 -0.7765014 3.2114258 1.3761483 -0.2434656 -1.984355 -0.6961079 -8.353268 2.9364965 2.2583613 -0.06613164 0.42572707 1.9733543 -0.7391334 5.0357537 3.307554 0.07584287 5.474525 0.50567794 2.0556488 4.5905457 2.5617743 -3.938512 2.3956623 0.4726205 -1.727643 2.3503935 -3.5269823 -5.964765 -1.9218384 -7.567965 1.2236565 1.842788 -0.90050715 -1.1107538 0.12950763 0.19516397 7.5174413 -1.1857724 -3.2925787 -1.1438859 0.7274005 -0.47381526 0.47997698 1.6437674 -1.3424699 2.4054136 -2.9306233 -2.171022 -0.9873141 -0.6665817 -2.1829078 1.5215641 -1.1722878 -5.019162 3.2815547 3.1000152 6.211645 3.5303893 0.5633091 -5.058139 1.6255301 4.2812104 -4.475086 1.8422552 -3.6305132 -1.9441918 -3.3915925 -2.8297617 2.27837 -2.8627284 -0.44812208 0.7545377 2.9102921 2.7966413 1.6975052 0.15658748 -0.8009632 2.8779986 5.717567 7.9494967 -3.7777526 1.6930574 4.285416 -0.44430023 -0.41118276 -5.784385 -5.566057 -3.8701766 5.1496444 4.5220356 -2.6732028 3.5178647 -0.53552485 3.9956686 -2.0898762 4.94104 -0.91987485 5.039993 -2.545209 -0.069128886 -4.854436 0.43725717 0.9454535 2.4732409 3.7625473	L-cysteine 2-naphthylamide is an L-cysteine derivative that is the amide obtained by formal condensation of the carboxy group of L-cysteine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound and a human xenobiotic metabolite. It is an amino acid amide, a N-(2-naphthyl)carboxamide and a L-cysteine derivative.
255267	-1.7822449 3.3287137 -1.6908472 -3.362656 0.40396407 -5.4096775 -5.847226 1.9550345 -3.282723 1.238298 7.060841 -8.511932 1.6397889 11.373571 5.384215 -3.1458423 4.2705083 1.172433 -10.162432 3.6463106 -2.6046433 -5.947629 0.33378676 -5.6284485 0.41013336 -0.058055535 -2.0648808 9.031682 -3.1479743 -4.660678 0.4097495 -0.86931425 1.8273817 3.9907699 0.6658764 4.897556 0.5146149 2.5311275 -0.35834762 -2.470655 -1.1820984 2.7724364 2.8036687 -8.310397 0.14326715 -4.4518023 6.847891 -4.4168854 2.4863484 4.6908154 6.412134 -1.1658051 3.897267 4.2281632 -2.5067286 2.4857428 -4.621589 -4.8385863 -3.729972 -0.75565207 -1.3865898 -2.5275757 -3.7534251 4.2329173 0.37071508 -0.9971118 1.3727597 1.1866474 -2.358202 4.0090194 0.47105572 -0.93657905 -2.106226 1.0018274 -0.85574526 -2.7577884 -5.229516 9.827438 7.1782293 7.1416483 2.4129164 -2.93438 0.6835236 1.0648329 0.018536806 -1.3268477 1.0852062 -4.724138 10.234363 -3.825608 -1.2340075 -6.0847173 -0.033672154 -1.531783 2.7128468 3.085292 1.6039782 2.3571167 -4.5374765 0.044233784 -1.7628942 -8.356229 -6.4478035 -1.9466882 4.0243597 4.629139 -0.28369612 -6.933589 1.3083137 2.7563033 -4.8937645 -2.4400413 -5.017759 -3.5502799 6.7820387 -3.152118 3.3118768 -1.0296843 2.1264536 7.020167 3.2296102 0.19376598 -3.45827 -0.25734797 9.081226 -8.717445 5.5810328 4.7520075 -1.4968864 3.0764873 4.796746 -0.2671158 -7.6764417 0.32452744 8.587299 6.189193 -1.8946292 -1.7199817 3.8067183 7.031521 -4.0060196 -0.07529609 -2.883723 2.8312562 8.76017 -8.77798 -2.8853056 -0.12151426 -6.121021 0.99061996 6.9749513 -5.2080784 -13.799975 2.8987973 -2.2416823 0.10396734 3.476815 1.2937696 1.4007356 -8.538139 -1.3928632 1.2335994 -1.8466059 -4.0215464 6.3062773 -0.77758205 9.804139 5.4668317 -4.1708794 -4.1031504 1.475164 3.6350358 4.733703 -0.6973729 0.8950007 -3.649755 3.5606477 1.4080803 -4.8951163 1.7121372 4.836029 0.33381724 -7.9884386 -3.6026793 3.715707 -0.8833828 -9.581553 5.15804 -0.63393843 2.0895126 5.1441836 -1.1258394 -0.40060014 -1.4112105 -3.143024 -3.8961468 4.7417755 -1.8162513 -0.43623513 -0.42987502 2.4397182 -8.306968 1.5817817 3.4782393 -0.1618908 1.2337077 -0.02551933 -1.9863896 6.063882 2.2102737 -2.4983392 7.2961087 1.8837718 -1.8649122 5.109978 1.2270514 -1.60093 3.8368607 -0.72901 -2.274236 3.2110293 -9.569408 -6.739187 -2.3664432 -6.810978 -0.92367685 7.6657605 -2.757779 2.5508673 -3.0867333 3.5996904 9.72121 3.2489302 -6.1111813 -1.4029086 0.09125346 -1.3992105 -0.13259202 -0.15958996 -3.8792856 -0.49752474 -3.4546478 -4.4824347 0.7741362 -1.1729947 -3.935164 4.3884697 0.08241719 -4.188679 0.29945678 0.62118894 5.607904 3.1967342 -1.1643922 -3.197524 -0.031676084 4.2846446 -3.1854713 0.22980314 -7.486919 -1.5872679 -3.9750416 -7.1136794 4.338778 -6.207432 -0.17734987 -1.1930553 0.70844746 0.79303473 3.2459304 3.1559186 -3.8746588 0.5790643 10.280329 9.447199 -3.9287465 3.7387133 7.1868105 2.029919 -1.9770817 -10.125225 -7.1847095 -5.2389836 8.391137 4.4302874 -2.5959437 2.6936183 -0.21529692 8.078177 0.94533074 2.1107285 2.9017258 9.008153 -1.671924 1.1688071 -6.3203015 2.7004743 -0.6865846 1.3676912 6.5972857	2,2-dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4, a hydroxy group at position 7 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and a member of phenols.
102571754	-2.1000512 4.771424 -1.8288043 -6.7309685 1.813374 -8.626178 -4.189687 5.917164 -5.4760427 2.45738 4.214617 -6.5900054 2.1051834 -0.8748411 1.3794043 -4.719945 1.1350117 0.39458543 -9.11743 5.099268 -7.070277 -5.1496363 -0.9958761 -8.495891 0.8153169 2.1047022 2.0115929 4.94419 -4.541699 -8.312165 -1.833217 -3.3083127 3.159759 5.646239 -0.12422103 6.125599 1.4704803 5.725517 0.92128605 6.653911 -4.4021606 1.9491926 1.0185332 -3.0741243 -6.8027253 -0.75239277 4.7223396 -1.1641995 -3.6954594 4.9090624 6.9431286 2.0610845 2.8489046 4.228253 0.73004925 -1.8472071 0.036269374 -2.234024 -3.1577485 -1.6636466 -0.2604465 -1.714045 3.898792 2.7914126 -3.8407478 3.6701925 1.7450491 1.0423374 -0.8724975 2.50241 1.7313595 5.21854 -5.097496 1.9838445 -4.120887 -0.7136475 -4.3403134 2.4029014 3.6614733 7.2724185 -2.8685586 -5.5184274 -1.0959098 2.5717273 1.5611217 -2.8674817 0.07561767 1.2539185 6.453464 -1.5148447 -1.7920383 -3.3522916 -1.2029388 4.995253 1.3045808 1.3807826 1.0161343 -1.878358 -6.5656996 1.2627475 -1.1187332 -0.2696942 -4.6308355 -3.4358873 0.532818 -1.2155716 -1.5123913 -4.6806636 0.7529233 3.6033459 -5.401567 -3.854782 -6.1112223 -0.7423134 4.296522 -3.3293571 4.012653 3.2598736 0.3148766 7.2025986 2.0508475 -2.0046947 -5.2858996 -1.7534639 7.087868 -6.5955415 6.320269 8.791576 -0.7424388 1.8240255 8.303541 1.09651 -6.2249155 3.073672 6.860509 0.69853395 -4.186849 -4.2028375 7.446478 2.9944825 -1.1587888 -1.5835958 1.4546579 6.0679364 10.677905 -9.241064 -2.689767 3.9221964 -7.3321614 1.672991 8.736217 -4.8484807 -9.425231 2.7925766 -2.0224667 0.098526224 5.9989605 2.2330093 4.1804967 -6.812143 -6.0110874 -1.3196158 -4.872734 -4.477885 5.266759 -5.9815164 10.984552 4.3664594 -5.0897555 -2.4275386 -1.7471216 -0.13022906 5.0747857 0.06718856 3.1497643 -4.108746 9.243885 3.5828714 -9.528532 -5.7840786 9.62217 -1.8750958 -6.565348 2.0467355 6.458215 3.9894238 -6.7264338 1.483308 -0.88509285 3.2137296 9.329603 1.1508083 0.3590951 -4.0411224 -5.743551 -1.0465622 4.4655275 3.0025988 0.19313878 -3.140974 -3.1137795 -8.646404 2.67103 4.0664186 -1.1328534 -0.36287886 3.1955028 0.45876446 6.564999 4.654474 0.25256205 6.328948 1.0912848 -0.020391822 5.8666553 2.0089622 -6.783412 1.0705844 2.0755358 -1.375916 1.9142104 -1.3637668 -8.171734 -0.18011276 -9.257803 2.3771517 2.6809504 1.3337808 -3.167735 0.27204314 0.2805197 7.767689 -3.5175219 -5.2317467 -1.0265731 1.6321864 1.2540307 0.5290618 1.158582 -1.3880893 2.500948 -2.4239898 -2.864345 -0.5317575 0.064790405 -3.9367762 2.2355373 -1.2720369 -6.06145 3.5041904 6.3508058 5.78084 2.3838434 0.16364081 -5.7625523 0.51546305 7.8066936 -3.9826074 1.1760314 -5.677409 -0.46071613 -6.2736654 -3.475597 2.8428552 -3.1130645 -0.05572795 0.5263842 2.7312775 4.146556 0.1096611 -0.6833311 -0.2563682 4.5139184 7.9763703 9.611011 -3.4694715 0.0598557 3.8138146 -0.4509517 -0.69757557 -8.499461 -4.5504518 -1.3284066 5.065218 5.9201546 -2.33639 3.5690925 -0.2954218 6.1010485 -2.4223251 7.9326987 -1.4403498 6.996324 -2.2610812 0.4058789 -7.18015 2.6447163 0.96493655 4.059718 5.028359	L-glutamylglycine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of L-glutamylglycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
53359460	-3.174575 2.8441682 -1.7889702 -3.6289463 -0.30764356 -8.044266 -3.7608545 2.92602 -1.2337136 1.7255504 6.169429 -7.9823637 1.9185386 8.286429 6.4771514 -0.42328706 5.4977603 1.1763613 -11.080701 5.613473 -3.2019675 -6.451033 1.8141754 -8.098254 2.4379456 -0.8688328 0.31030566 8.961221 -3.0309076 -3.5378263 -0.33315542 -3.2684097 4.6291537 4.94715 -0.0076021478 5.700969 1.5427989 3.3169835 0.6705113 1.3015354 -3.2623882 2.4983644 0.08402988 -6.9011006 -0.06984043 -2.685548 7.0948305 -3.3772717 0.326177 7.23241 6.6533437 -0.01589626 3.6751313 4.7170186 -0.74959034 1.0932277 -6.132605 -4.744287 -2.9055848 -1.6912577 -2.537298 -3.965918 -1.4989418 2.5037982 -1.9740698 -0.86061954 1.2154471 1.382309 -1.0560403 5.695641 3.5786684 0.15903804 -2.0049922 0.9187479 -3.0493164 -3.9891174 -7.421136 7.277666 7.434247 7.9678454 0.7920714 -5.577802 -0.8436757 0.18527576 1.2140265 -2.2719264 -1.8555266 -1.9702357 8.618111 -1.7085747 -1.8340764 -4.0370317 0.61328757 2.034048 2.4491968 2.3954659 2.2745314 -0.3103826 -6.234881 -1.2673856 0.43844658 -6.816328 -8.257253 -3.4924629 3.0614321 0.5526989 -1.0358617 -5.107722 1.9400989 -0.4362973 -2.533713 -2.8230932 -4.7002535 -0.9016932 5.961527 -3.403504 4.1890125 0.5019363 0.83295864 6.9113884 3.476041 -0.64117926 -4.558231 -1.9221894 6.7232757 -6.0897923 5.9014773 5.494847 -3.3020525 2.5185635 4.797888 1.8212332 -9.763897 1.8029823 8.626902 4.9651465 -2.7782223 -3.2685127 6.531145 7.052945 -4.3656917 -1.541771 -3.1362774 3.804354 9.737351 -9.295264 -2.2410672 0.9077585 -6.5059795 2.860756 7.878358 -3.4321532 -13.773238 2.6686647 -2.4527338 3.219929 7.831293 1.3269911 1.5912509 -6.9996786 -5.4183044 -0.40638876 -1.3600751 -3.7001007 7.26731 -5.101179 11.433124 5.2882104 -4.160179 -3.8124292 0.24078526 1.6705024 7.2271442 -1.0110029 1.9571729 -0.97719634 5.567892 3.218735 -4.9789743 0.46990097 7.2814612 -2.9241765 -8.283382 -2.581178 4.7914276 -1.842128 -6.9986873 3.2468219 -0.8893605 2.8935406 5.4002237 -0.1969293 1.6288013 -0.43345192 -7.3133035 -0.52265257 4.192748 -1.9684627 -0.6951342 -2.2111754 -0.93281794 -8.018455 2.5589945 3.918346 -1.46257 -1.0011914 1.2489271 -1.611155 5.901876 4.1277275 -1.6193465 6.1449485 0.76965463 -1.4835905 4.9455996 -0.20722586 -3.8645658 3.1075895 2.4837797 -3.7666194 2.801504 -3.5177956 -6.9391975 1.1546068 -8.213493 -0.18311173 5.123109 -0.47451538 0.30073994 -4.050485 4.7128077 9.04945 -0.7204182 -2.9298646 -2.5810118 0.92857385 -1.7596745 0.04751113 -0.621951 -2.3454769 0.6885793 -3.7838354 -4.0733156 0.09034322 1.3216614 -3.4035368 2.9685154 0.15626094 -2.5878115 2.386906 2.6229947 6.379907 2.6287994 0.10162277 -4.5671806 -1.1561892 2.7892582 -5.9106054 1.779499 -5.622237 -1.0139518 -7.1848545 -4.411423 2.6100426 -6.056054 -0.16783479 0.10931152 2.0512369 0.8070621 3.1028717 2.622889 -1.8836088 2.043046 11.141225 8.263714 -3.475552 2.87614 4.5402865 0.67986786 -0.82871336 -8.7797365 -4.671613 -4.8934107 4.90198 5.8120975 -5.285883 5.1277514 -0.020057008 5.7427926 -0.7234107 3.539993 0.5531545 6.014239 -2.6204298 1.3259283 -4.925286 3.2019281 -1.9738061 3.9694896 5.866885	2-hydroxy-6-[2-(3,4-dihydroxyphenyl-5-methoxy)-2-oxoethyl]benzoic acid is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxy-5-methoxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is an aromatic ketone, a member of catechols, a monohydroxybenzoic acid and a member of guaiacols.
11137	0.2566751 3.8493164 0.11676314 -1.9179682 1.1880821 -5.6837244 -3.7601366 2.1580374 -1.729648 1.764107 4.9036455 -3.5914152 0.9229354 2.5162623 2.155303 -0.6348131 -0.57168806 0.20317614 -4.00651 2.4905703 -3.2051754 -3.1469924 0.1547907 -3.4268668 -0.8299725 -0.62122655 -0.6767881 2.4843545 -1.4638833 -1.8464305 -1.9997945 -1.5798802 1.26394 0.7814354 -0.5120772 2.7026427 0.5373363 2.0949297 0.32522196 0.74949825 -2.0528896 -0.4011398 0.6701261 -0.92911035 -0.2599976 0.16632411 4.325886 -1.8969222 -1.5151119 1.1177347 4.3791413 -0.4081756 1.3283205 2.0075316 -0.6783401 -0.55348283 -1.1369158 -1.8629576 -3.3606014 0.6012326 -0.09986735 -0.10350191 0.035823207 -0.6728078 0.6495577 1.2215359 1.1407284 0.95582026 -0.87569016 1.2524414 1.0154309 -0.50424874 0.6740888 1.4693651 -1.539672 -3.0505106 -1.7700282 3.16819 4.6297784 1.0629725 0.8077481 -3.6647992 -1.0479836 -0.45670494 0.38596198 -2.3139944 -0.015108734 -0.42615914 3.2538452 0.7055253 -0.12437557 -2.6972997 -0.39357904 0.8630503 -0.34313732 0.79497975 1.4075967 -1.3292507 -3.4189076 0.07888968 -1.2847672 -0.77094585 -2.3532717 -1.3769866 0.053494796 0.025423914 -0.1238092 -3.330322 2.5776925 -0.50482905 -3.7452543 -2.0669603 -1.0155085 -0.058754057 2.1033382 -1.9704186 -1.0327616 -0.8252185 0.3856722 2.949043 1.9824414 -0.44952708 -3.222507 -3.8392398 4.6631966 -2.2806318 2.0151293 3.486909 -0.54068005 -0.0061067045 -0.15393211 -1.9988751 -3.2892754 0.34612232 1.4479258 2.5803685 0.11113337 -4.5358143 2.0622172 1.4907619 0.92090017 -0.26571554 -0.66416734 2.592217 6.107909 -2.4136698 0.099102184 2.8859496 -1.83642 0.48421675 4.2764983 -2.526463 -4.8432364 -0.7923182 0.06991655 1.1993026 2.1876192 -0.01246205 -0.47136125 -1.9872091 -1.5773599 -0.079088375 -2.3199215 -0.4201682 2.3769712 -1.5056174 5.1854167 2.3934872 -2.8212717 -3.7723818 1.1690731 0.54030186 3.4558957 -2.494712 3.326143 -1.532348 4.786078 1.0640152 -2.988462 1.3823301 2.6749341 -0.1123544 -4.3045945 -1.4688042 1.0485598 0.8570984 -3.941705 1.599095 -0.77497506 0.34622085 3.558818 0.7344782 -0.6959699 -1.4891775 -5.727361 -0.6728712 2.3760343 -0.7706653 -1.3163317 -0.8862283 -1.402343 -4.8376093 2.1846933 1.8484571 0.17972298 -0.7740704 0.79125315 -1.2563741 2.828341 2.9253814 -1.3033967 3.574861 -0.45385867 1.535473 1.8175739 -1.1181426 -0.8407446 0.4464291 -0.75810766 -1.6986206 1.126276 -3.385868 -2.9242656 -2.1743286 -2.1273427 -0.6335336 5.9428606 -2.8287218 0.5153097 -3.222854 0.676178 5.129765 1.825688 -0.012722492 -0.47591764 0.26952958 -3.2425938 1.4617674 1.6040764 -0.47331318 1.2286173 -2.6635554 -2.2194364 0.6687411 0.81281334 -1.2972287 2.7682004 -0.015883153 -2.6547995 2.2752995 -0.15132368 4.6329894 3.0582924 -1.5085808 -3.540171 -1.7477077 2.2033272 -3.1502702 0.23173812 -4.1338277 0.7633063 -1.878743 -1.4346849 2.021765 -3.3364503 -1.4385076 -0.8681133 1.4966012 1.2168324 2.87644 1.4874429 0.10167131 2.3115551 5.2745585 5.8383 -2.0767117 3.7606056 1.8693221 1.5440865 -0.40097922 -4.105833 -3.4906054 -2.7033885 2.498014 2.8900797 -1.6934162 2.0838983 -0.71782017 1.9102507 0.18370816 3.0997694 1.8637674 2.4057248 -1.9803945 3.1193645 -0.8338592 0.55478483 -1.2304312 1.4509431 1.5547537	3-nitrophenol is a member of the class of 3-nitrophenols that is phenol in which one of the hydrogens that is meta to the hydroxy group has been replaced by a nitro group.
53262304	-5.8313437 43.93618 20.992193 -11.298408 2.3231127 -103.196785 8.548159 6.7421637 57.777752 27.853245 5.1994133 -32.311024 -42.821613 40.312977 29.804813 -24.270176 28.156446 -38.67994 -131.32129 52.44036 -32.191864 -77.14515 -60.80661 -35.02391 -54.858177 12.161747 13.025489 48.200863 0.45123237 -35.17646 7.7810807 -8.52265 15.764998 46.622112 98.011246 3.9029915 -23.365309 57.30368 8.35982 -0.932293 -52.420605 14.308279 -12.016123 -4.2365365 -25.546997 5.5806794 -2.9636178 34.79745 -5.7958283 104.86067 46.462307 -20.108887 57.370342 14.591275 82.50582 -4.581712 -21.738356 40.481445 -23.564873 -18.811234 24.443985 -45.03087 5.204891 41.14318 -30.273872 2.0951266 23.543495 14.632596 5.7177877 -39.31501 7.845468 28.514788 -59.54269 27.884703 -1.2452569 -28.70273 -90.61641 61.77183 -2.887331 8.363132 -49.032173 -35.305893 -27.551607 15.888389 26.453785 -9.474442 50.918545 14.107253 47.929375 -21.532085 -6.5654745 0.85544527 7.9946995 12.419752 -10.6860695 -25.858469 49.99699 14.216232 7.906713 -17.100538 52.256973 0.58276105 -74.246376 -6.705861 36.131344 25.873062 -2.892324 4.048509 16.250078 31.236517 -41.513554 31.76569 8.697132 -11.745637 72.22561 -46.848816 -27.910337 24.592852 59.22561 50.860405 60.94635 18.941214 -56.74256 -11.393061 31.877628 -116.90752 89.55373 51.1185 -61.71431 49.36796 8.505214 14.482787 -67.765495 84.98245 115.44994 21.923056 30.53332 -11.457389 91.9812 74.43916 -48.96403 0.038597547 16.227463 28.220325 117.82516 -60.50272 -39.328133 86.98541 -77.253456 15.161603 42.883232 21.365976 -63.699562 22.357063 2.1817298 31.818655 95.5819 65.843834 111.82701 -26.099108 -101.8881 10.512175 -47.714386 -12.661328 33.878017 -15.522332 141.88783 46.05277 -61.13737 2.6362462 45.671577 68.054634 38.70548 -12.482372 -22.724173 -1.4136224 77.52587 68.27249 -17.511202 -17.213768 -53.38911 14.59012 -55.784855 -1.5117663 15.210691 -14.372436 14.082659 -40.22092 17.473038 -2.9692993 32.290024 44.043037 14.219937 29.084448 2.6663377 38.155167 14.670198 4.4740677 9.319043 16.384401 -0.27564043 -7.3540154 34.244778 74.13317 29.261208 -7.037398 -12.908394 -0.4484623 2.0953908 45.502537 3.255901 -12.341409 -41.321804 -30.290323 -25.82818 37.981567 -7.7316422 2.538996 36.740223 -32.920605 -15.371522 -0.031240016 -8.385538 50.068542 -33.898926 -44.933487 -53.256256 15.140269 23.528248 25.923576 2.6352296 17.482538 11.066061 0.4382185 -6.613881 6.5190835 64.92196 -11.03557 -72.46933 -38.124695 -16.973074 -4.5929456 -0.47101086 -17.327206 44.03706 16.708467 5.7193456 -36.55502 -14.4157715 -1.7441342 19.118647 15.220831 -28.066586 28.066425 35.93267 41.411755 3.4085796 -81.34873 -37.060734 15.935962 -36.915783 -40.42527 10.701129 -7.00722 16.643116 -16.356407 38.70073 28.356546 51.400753 -13.495024 -0.4806764 2.8661122 11.414339 2.5091558 80.69131 79.46202 -6.279442 -37.34787 40.527397 31.483212 -1.2539282 -10.520733 -1.8585356 -2.5426927 57.172894 -45.948517 -30.182568 -25.958813 68.65043 22.86073 31.083061 -21.515583 90.24392 -6.8924904 24.909298 -76.69297 -13.016937 -12.633822 43.19749 23.401594	Alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
102515308	2.9736261 13.636148 -0.8157276 -3.5975826 4.508071 -17.2967 -7.768456 9.550191 8.183465 6.0819063 8.524592 -13.927259 -3.035104 12.826006 6.3004427 -3.0197484 5.3041906 -2.0747743 -24.237564 7.4683704 -9.046226 -9.642461 -11.351417 -5.8737493 -7.02872 0.20588179 -2.8035142 10.143302 -1.1895874 -10.787391 2.2815635 1.0520064 4.5396795 6.7406306 12.033746 2.92403 0.65600675 8.937971 3.9856958 -2.9971852 -7.799054 3.7243466 -1.8654549 -6.116633 -7.1565914 -0.12428789 5.8115506 -0.07260208 0.6945933 7.5392237 11.074098 -3.48099 6.3220835 6.48776 7.190112 -3.172493 -3.1730978 -5.415139 -7.0490746 -5.7433925 0.46060002 -4.346393 3.0781236 2.590362 -6.535277 0.9110688 2.3577871 4.0867925 0.28335613 3.736003 1.681955 1.5920451 -9.817112 1.3696011 -2.2484715 0.075433314 -12.466141 9.549173 7.5487823 8.272448 -2.0754964 -7.7433696 0.44314438 5.002428 -1.5017549 -0.26148945 7.4435396 2.7173622 8.815763 -8.122302 -3.38556 -4.7934294 1.7561015 -0.16916999 -3.3420827 0.4237799 7.4908376 -0.9591484 -2.50557 -1.820466 2.1999116 -2.151342 -11.711978 -0.12114097 5.891655 -1.523032 4.3165708 -4.356206 3.9369693 7.071033 -8.4144745 -0.71534765 -3.7814014 -3.3006413 15.196377 -2.7705214 1.8877233 0.98453057 10.939878 8.395239 11.051539 -2.9133558 -17.845139 -1.994194 10.16466 -12.491956 19.553408 7.7707167 -3.1096907 9.511177 5.015408 3.249021 -12.8757715 11.357338 19.011919 4.23519 3.8541927 -3.2969015 13.194777 13.836984 0.8546349 -4.3486185 1.3448751 7.407489 17.585613 -9.00392 -4.4712815 15.655512 -15.092804 1.5382245 13.149999 -0.33570808 -20.163694 -0.03399752 -3.5801492 3.6747396 13.961376 9.272818 9.771527 -8.314346 -5.6223373 -1.130373 -13.44424 -4.974932 6.120525 -10.670417 23.902391 8.085998 -6.45325 -3.1097848 3.2065585 0.85440236 12.642399 -6.1859503 3.3305943 -2.2965918 8.359584 1.7989848 3.6228302 2.2312396 0.22578503 -1.1732044 -4.1104198 -6.869609 9.083434 -2.7856061 -3.7442389 -1.6819041 -0.21044628 -3.2429101 13.4181 1.6643229 -0.05068954 -0.775017 -7.982733 1.2784902 -1.952581 -5.665802 -2.0564837 -2.5865939 -1.0385143 -8.681483 6.1549606 10.103161 3.7753527 3.1881015 1.9391657 -6.13404 10.229443 8.7145605 -0.091561556 6.2914467 -0.56144255 7.9520383 -0.3806231 7.924556 1.6070645 7.4513855 3.5702858 -4.9648046 -0.020877501 -16.05842 -7.9149942 2.7685647 -9.339231 -7.5927315 1.0456316 -6.3463225 4.2560163 -6.5442867 1.5305924 10.899025 -0.85117495 -1.120516 -2.9163609 2.6679606 7.9972715 -1.4749256 -0.81834996 -3.3381557 1.9733472 -7.7245326 -5.3161926 -0.24744481 4.8282294 -2.439354 2.8934546 -3.0415967 -1.4943408 -0.9177097 5.2171803 6.9119 4.5484505 -0.4618888 -0.37267208 7.8032923 -0.8533957 -14.800451 -2.3534188 -5.3382416 -3.352106 -4.3384657 -1.5517466 4.1176276 -1.2352072 -2.8016894 0.772586 3.814443 0.6114805 2.665113 2.86756 4.5238442 6.2529473 2.0954592 16.39264 -0.3625452 5.640885 -4.2006674 -0.053415745 3.3692558 0.051390566 -9.041553 -3.4702888 2.2253864 5.477577 -10.575131 1.4542435 -6.23538 4.152548 -4.936278 5.867153 -0.52177656 10.545467 -5.990363 2.440848 -9.51255 -1.3600488 2.3219981 -0.4426738 3.8638382	2-amino-3-hydroxy-4-methylbenzoyl-AMP(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 2-amino-3-hydroxy-4-methylbenzoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 2-amino-3-hydroxy-4-methylbenzoyl-AMP.
45266682	9.350812 20.813309 7.3088436 -9.519122 6.59096 -24.158653 -5.5862083 16.911829 2.3481884 15.230528 19.81411 -15.342016 -0.18577656 6.7896786 5.576372 -12.0970955 5.3876586 1.5709898 -33.024223 11.373424 -21.86636 -18.53642 -17.701773 -19.946337 -17.726164 10.028008 4.3670588 20.176033 -10.133466 -16.816475 -1.1682236 -4.4746766 1.3385133 16.723074 21.992586 10.327659 2.472875 22.745983 -0.76144755 7.7025557 -13.67093 -4.4006963 -3.8053248 -8.45029 -19.734613 2.1287673 7.9219613 0.061864138 -4.6617146 8.412047 24.856993 0.4711131 15.903005 12.414779 19.323048 -8.217013 3.1370666 -2.6092494 -8.939345 -12.9903555 5.490843 -15.265965 8.201424 17.257843 -0.40105715 -0.24149317 7.5067687 0.8841803 6.464266 -0.7058289 1.0805601 6.0253863 -20.52158 8.218141 -2.5173707 3.0550404 -18.542799 9.545756 6.865373 5.828122 -10.1208935 -10.873072 -0.7337435 10.406188 3.1728954 -2.4873538 12.740513 8.832946 19.34858 -11.006764 -3.0220609 1.6624213 8.904373 1.9813 -8.285964 0.21189867 15.049729 -1.6155401 7.224874 5.839623 11.365332 9.691006 -11.994195 -1.3866982 -6.340259 -1.1371114 1.532697 -1.9709421 9.491022 24.327831 -19.746933 -3.0586843 -15.261512 -3.6472962 14.970378 0.7930469 -4.387708 1.7236643 16.344875 15.840865 23.84181 -2.317061 -24.728765 -0.6686469 13.945355 -29.095488 30.284466 19.79356 -2.0336235 23.19151 16.8221 -3.4075065 -18.22654 19.07231 26.05718 0.79128265 9.892726 0.14857566 29.953833 15.321762 -2.2457366 -5.647588 4.3730984 17.831972 29.619738 -27.184536 -5.8344717 29.513163 -24.163868 2.5698915 14.631445 1.2174993 -24.825293 2.0729816 -6.7537203 5.6893325 18.108624 23.158735 26.90705 -10.822521 -16.938702 4.4763145 -21.305931 -13.074199 12.318591 -11.350681 27.04748 15.302297 -19.775723 1.660009 7.8973923 15.239486 10.234521 -6.250269 0.89951813 -6.5534897 27.388475 10.956845 -2.4991012 -9.481972 2.061014 0.5556073 -8.358446 -2.9711668 13.807352 1.675347 -4.157225 -3.213847 5.313861 2.7002587 14.513936 17.262686 1.4924539 -3.287959 -7.1588345 5.8313074 3.7465186 -1.2926824 -0.812042 -0.8357213 -10.711493 -10.8014765 11.948726 17.616604 3.4294248 1.317169 3.2646453 -3.704532 13.529431 12.683386 0.4180839 2.9329262 2.7863953 -0.31602576 0.1541658 9.409189 -5.6780877 5.296304 15.7275305 -1.6091961 -3.8298976 -4.9394436 -10.984552 8.521096 -22.788876 -9.043421 -6.006623 -1.1109159 -1.5088578 0.25114745 -0.74546516 13.457162 -6.6374826 -8.447965 2.4540467 1.6959934 22.119175 -5.630738 -3.7410374 -5.104695 6.858608 -1.2204285 -0.05974382 -8.046312 13.145407 0.73541796 3.7222583 -6.3755574 -5.1141195 2.9824882 16.346483 7.2881217 5.4735346 0.58557534 -1.3412068 6.3650208 7.917831 -20.817814 -7.8686395 -6.634186 0.39881378 -9.930896 -3.868592 -5.467046 8.595658 -3.634363 6.69439 1.526689 13.134363 -7.140347 -2.2574081 4.9708567 14.565581 0.5743951 21.13399 9.066745 -1.4633482 -13.569478 3.771389 1.3029124 0.13804057 -6.190187 -10.707752 0.13235778 16.464487 -5.7435846 0.34866455 -8.687172 9.99556 -1.84308 19.432947 1.796087 16.114141 -6.3232455 6.056687 -17.823599 -1.410348 9.463176 6.739241 9.037306	Cis-dodec-3-enoyl-CoA(4-) is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of cis-dodec-3-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a cis-dodec-3-enoyl-CoA.
25203801	-1.7019762 7.730918 5.3598003 -0.87331784 1.3255644 -22.4139 0.4745423 -0.28764316 10.489231 6.53883 2.3857582 -6.7403274 -12.785887 7.4573617 6.4528856 -1.8952408 3.8774972 -7.2697873 -24.354393 12.910096 -10.446143 -14.948532 -13.631504 -5.0721765 -8.879555 5.9710884 1.7476443 6.2514787 2.5257027 -4.7622647 3.1730587 -3.2593389 2.1045237 10.872572 22.050997 -2.5528545 -6.74859 11.1728735 1.4866714 -2.182766 -13.551731 -1.2032287 -2.8106477 2.497867 -2.3928807 1.005107 0.45893764 7.4301286 -1.4847667 24.465847 10.364225 -6.1718607 13.354789 0.63813305 16.318422 -0.96225786 -6.655592 9.223375 -7.1544147 -1.1302649 4.840276 -7.806324 -0.9476416 7.41718 -7.291173 -2.3560503 2.6430867 5.422249 -0.9940289 -8.560555 -0.54781157 5.4648705 -10.2448225 3.305076 0.055591017 -7.581297 -19.990437 12.44166 -1.013252 4.167819 -10.4817915 -8.531005 -4.2942185 4.677524 4.978131 -4.6746807 12.653021 2.004827 7.97495 -1.7676698 1.5556469 1.0809673 -1.720974 1.6224482 -5.6890297 -5.4140244 6.6469097 3.6379945 0.5869476 -7.4794493 10.918451 -0.976263 -15.73259 -0.48808622 14.669307 3.5094771 -0.06522654 0.029330581 1.5812981 3.7639465 -8.86663 5.575693 6.24875 0.4702171 20.88859 -12.361054 -3.317727 3.3516705 14.61411 7.614401 13.401496 3.7500417 -16.01172 -3.3809478 7.5307 -22.216427 19.071468 7.786601 -14.611812 5.9507318 1.1109712 5.6070824 -12.744333 16.64171 23.046581 5.4029903 9.816144 -5.126589 15.074073 14.592104 -8.715885 -0.8415525 6.1344743 6.1249466 23.142885 -3.4727428 -5.680819 18.428864 -14.350324 3.2951121 11.092215 7.8377175 -11.9439125 0.2883618 0.09147258 7.191529 22.244036 10.148493 18.885485 -3.8392348 -19.304329 1.4433057 -8.344847 1.0247642 6.499391 -5.1729765 29.055473 7.5751815 -14.200015 1.1364647 7.7601957 12.355594 7.806637 -4.829562 -2.4766028 0.31199908 12.025612 12.672402 0.009264611 -3.103729 -11.990789 4.7352 -9.330496 -1.4168334 0.511862 -7.655702 3.8006234 -11.003439 7.2303367 0.7924377 5.8904643 8.600986 0.4390911 8.842392 -3.8990812 9.602134 0.5900538 -0.19648206 3.897985 5.7184105 0.561303 -0.945078 7.27233 13.917921 7.306755 -0.7365588 -2.540317 1.3418759 -0.9200548 10.35322 2.1309822 -2.9811707 -9.016571 -5.0698457 -7.2497516 8.350559 -0.6183684 1.2496183 4.2920265 -9.164409 -2.807128 -2.5864894 2.6692603 10.6149435 -3.6468706 -13.322841 -14.0788555 0.6927365 2.1740282 7.211802 -0.8564241 2.2787368 3.6090841 5.609864 -0.6771419 -0.19479713 12.343232 -0.70046425 -12.2582 -3.7620168 -2.7568457 -3.4803355 -1.9165988 -2.7841923 7.8528876 1.1723036 -2.6022747 -6.287493 -5.122899 -2.406337 4.3534822 2.1723862 -6.65023 9.39572 10.5248165 10.513528 -0.8466388 -22.398071 -3.899228 7.040228 -7.8196163 -4.5568323 3.0305796 -3.7758276 2.9718208 -4.693857 8.461119 6.21514 12.472465 0.95646626 -0.09328811 0.7596828 -0.21279675 -1.6373382 17.515568 12.449468 1.0430789 -9.193311 6.0287514 5.881562 2.9807482 -4.9423504 0.37099153 0.6799433 11.673028 -13.042114 -9.02266 -4.3956437 14.113807 5.1893506 3.0021524 -8.583985 18.491352 -2.9867408 2.9110534 -17.974943 -2.8805676 -6.4247756 9.587449 3.3569047	Kanamycin C(4+) is an organic cation obtained by protonation of the primary amino groups of kanamycin C. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a kanamycin C.
1201549	0.9916744 6.959884 -1.4931821 -3.2854872 -0.08671214 -7.300502 -9.953444 2.1961224 -5.211487 3.9921494 4.8519917 -4.0916467 -0.58809066 8.036378 1.5410109 0.091630906 4.0223813 0.013277095 -7.233472 7.476363 -6.2954216 1.0967777 -2.505044 -5.3832355 -2.6398063 -2.332047 -1.5872356 9.5208645 -1.0021305 -4.5226517 -0.8003852 -0.66825026 0.52826583 2.0124116 3.46016 1.2334813 2.9919033 1.9462131 -3.1580648 -0.80406225 -5.8210316 3.9980063 5.8766394 0.2051338 -3.3966606 -3.3605719 6.925466 -3.4221983 -0.69494385 2.4369304 7.0166206 -2.174596 2.7797184 -2.4314694 -3.396512 -2.1736827 -1.6823679 -2.2795599 -6.9100256 0.28710365 0.34092844 -0.9262171 -0.64342797 6.775998 -1.3162385 2.7247787 -3.3595676 -0.27803186 -0.0521921 0.016845427 -3.5179946 6.520112 -2.6105735 1.4892817 -1.3083758 -1.6962245 -4.5243616 8.763401 3.797025 7.1449685 0.06976091 -2.0187805 2.222143 3.2851362 -2.853001 -5.6656947 5.636601 -4.112331 11.675301 -3.3338137 -0.229381 -7.8298697 -1.2562927 2.9110591 -1.8877658 3.2934227 -3.8884292 -1.7275139 -6.5149846 -1.4161305 -1.511557 -4.0472655 -6.1274285 -2.7264998 5.224991 2.6182935 -2.466352 -5.9750123 -3.5584824 4.2457104 -2.208812 -5.5273166 -1.0525553 -2.0770009 8.035289 -6.5663357 3.1939 3.4764285 2.616952 3.7434204 -0.027420765 -0.3324385 -5.920534 -0.4921443 8.667865 -9.657103 6.9038153 5.887682 -0.45406103 0.4154623 5.9456334 1.450659 -9.595857 4.9289627 5.5746694 2.1407824 -0.46191224 -4.1470056 -1.1850032 4.0302644 -3.474597 1.0463184 1.150506 3.0712178 11.006872 -3.2689505 -1.9835142 5.2991476 -5.8622966 3.1337776 8.630724 -5.5149155 -10.248731 0.93197566 0.27380985 -0.9006316 3.227726 1.2996769 2.6953094 -7.3648133 -4.501451 -2.6835332 -7.872162 -2.3458974 -1.9664538 -3.765635 13.199089 3.9736543 -3.159419 -3.9445229 -1.6693351 -3.1417696 6.4867444 0.99886686 3.1530197 -3.9684253 3.233601 2.1249418 -6.490793 0.44044062 6.9023848 2.4125466 -3.6673403 -0.14611574 5.052159 0.26239958 -4.4683723 0.4929185 -1.9483213 1.151753 8.374111 -0.9648044 -0.090754874 -4.6874237 -4.1328764 -0.60649663 3.3207316 1.2219628 -0.26757562 3.4630258 4.573148 -6.640975 3.0732198 3.4456065 5.6686096 3.6673455 1.9812648 -2.7005968 4.0258894 5.4311647 1.2243187 3.0801241 -2.693439 2.9318 2.5263124 3.4141607 -1.6814299 0.2868114 -3.0787916 -3.8044522 4.2933717 -9.582014 -4.7490625 -4.581487 -7.1686554 -1.1185833 2.0005977 -2.3720148 -0.5816244 0.8757664 1.9803693 6.311827 4.6949186 0.094489515 -1.2332757 1.262433 -1.0426365 1.9288309 -0.47211692 -1.5437167 -2.4359174 -6.9126225 -3.6598055 0.6969124 -2.436471 -2.0432456 1.7054687 0.8444965 -6.706748 -0.15564883 1.7832896 6.8659897 4.5766754 -2.6486175 -3.3198504 3.7031438 4.8647385 -6.592506 0.5099282 -3.141522 -4.139192 0.66328984 -5.703778 0.75278777 -6.651427 -3.7575943 -3.9289474 -0.08867426 2.763353 5.310907 1.0008553 -3.750613 -0.26422247 6.1420937 12.787132 -4.2259994 1.6548276 0.062320784 -2.908719 -3.3299973 -7.0790114 -8.749593 -5.3603454 6.285366 1.5520067 -4.7382183 0.9136493 -2.6268191 4.229324 -0.85663956 0.5368092 -0.54856837 9.6549225 -4.139184 1.5519323 -8.181413 -0.15937692 0.49857354 -0.17106459 4.4857244	Benzatropine is tropane in which a hydrogen at position 3 is substituted by a diphenylmethoxy group (endo-isomer). An acetylcholine receptor antagonist, it is used (particularly as its methanesulphonate salt) in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. It has a role as an antiparkinson drug, a parasympatholytic, an antidyskinesia agent, a muscarinic antagonist and a oneirogen.
135886641	9.055494 65.9513 -0.49793935 0.9230307 22.87507 -90.28067 -22.392305 40.384075 47.459538 26.767136 29.482779 -55.71798 -23.052748 65.75619 18.862022 -13.674308 20.472284 -9.778723 -113.502495 47.049877 -43.571827 -42.86618 -64.23851 -21.9796 -45.533955 4.2271585 -13.798999 39.52194 -1.2341125 -41.35353 10.221307 10.577332 16.618982 30.622478 69.51935 0.69720984 5.2204084 36.902378 13.216155 -27.91119 -32.248867 21.52603 -15.866679 -16.408686 -41.509754 -4.2377157 14.812523 9.447259 4.232783 36.07862 50.942116 -15.399144 29.025742 26.994516 44.464127 -17.049894 -11.40829 -12.852576 -36.881687 -28.175169 10.608401 -22.05752 22.36738 28.120855 -31.428963 -0.9386825 9.993512 19.908474 8.859564 2.5494518 6.242935 10.888343 -53.545612 17.435537 -6.4922686 5.988111 -56.64218 52.313686 15.78128 24.65179 -17.597755 -35.827816 5.760335 22.392263 -6.02539 0.09417184 48.03985 21.094528 36.764866 -40.38939 -14.532496 -21.17151 14.939246 -0.7315332 -21.573528 -7.093167 35.870934 -9.000641 3.5945354 -7.2550383 15.904419 8.40249 -56.74423 0.09082334 29.946262 -5.3613725 28.38681 -3.9525344 11.934911 46.53566 -39.85484 -3.945104 -15.633964 -15.5196 69.494736 -19.469158 -3.0974886 3.6161494 59.369274 37.136402 52.872627 -7.7943754 -88.8914 -5.96424 44.93097 -57.17323 94.04335 36.75239 -19.4262 53.977413 19.569202 15.665482 -57.89706 60.848217 103.809845 12.980544 33.31087 -3.500676 61.19414 64.60474 5.008069 -17.80444 18.451372 36.171463 89.80372 -24.701015 -23.128109 85.22836 -69.74936 8.526358 62.40969 3.6073062 -87.404434 -2.17481 -18.162128 24.297249 75.12844 51.163906 60.753197 -38.512913 -33.35911 -9.170724 -77.795364 -18.002975 20.305368 -44.429554 123.14462 30.91082 -31.114347 -12.321076 25.241291 5.576202 54.317272 -31.671562 11.672349 -11.885627 47.033985 8.478487 22.86895 22.354689 -17.657108 0.6528696 -13.621812 -23.343021 45.39217 -16.91386 1.3880938 -22.320702 5.8382163 -30.532152 60.458385 5.5077133 5.812222 -1.6451951 -20.551476 26.748716 -6.78575 -25.883884 -14.695568 -5.757144 -1.608717 -34.147808 30.728416 48.594624 30.041193 20.070011 6.598335 -32.301582 32.971443 37.979256 15.590323 18.040747 -9.949411 37.02807 -6.457294 45.820232 10.705485 31.575184 13.755784 -23.629545 -11.987825 -82.08704 -22.022667 13.886516 -35.705994 -44.103264 -21.54383 -25.8273 24.55142 -22.038849 0.013777614 34.219563 1.5268111 4.427213 -17.134272 4.703758 52.68928 -3.8346043 -14.251243 -19.989496 9.392464 -32.84059 -25.179909 -5.800198 28.673052 -7.4088917 9.317509 -29.188879 -4.481293 -13.1691065 30.913383 27.052261 16.226063 8.102659 8.968694 47.675423 -9.212125 -74.632774 -25.243269 -7.748155 -25.240698 -16.449284 -8.721449 16.05351 6.234978 -18.76406 13.118993 15.142339 6.812425 4.0142956 6.806986 27.070023 26.104706 -18.029337 76.71244 26.016003 17.84005 -39.495026 2.6412587 17.241932 19.487858 -37.425888 -12.175596 3.3221881 24.64451 -48.807602 -7.3159223 -34.26327 20.892845 -20.016493 11.875884 -20.223242 58.96284 -22.405485 12.070289 -42.495026 -18.477545 5.6914973 1.419986 16.827467	5'-GAGACCC-3' RNA fragment is an RNA fragment comprised of two guanosine, two adenosine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-G-A-C-C-C.
68171	2.9757762 3.178626 2.698741 -8.651368 3.6946836 -3.9617639 -2.572507 7.218781 -7.0969462 4.1684785 5.8532906 -10.747757 0.6561499 -4.3540483 -2.5425396 -4.880746 -3.4108164 7.1863165 -9.555845 -2.0280795 -6.522819 -3.6986215 0.5272603 -16.86023 -2.1061583 10.676937 0.002579067 9.4584255 -7.049034 -5.2361984 2.0244963 -5.639544 -0.855881 6.201903 7.737357 6.68473 -7.8534822 18.26927 -3.5560093 8.65663 -3.1860707 -12.821198 -0.3543499 -1.7302179 -11.508643 -0.43660337 -3.8089328 4.236907 0.0980805 8.321148 7.448852 4.634112 6.76221 6.3530498 4.9095564 -10.121469 2.2145832 -2.053353 1.6749544 -3.6634252 -3.3206446 -13.278521 0.88583654 15.212447 9.495359 -0.05892002 -2.6773643 -1.9602053 2.799741 -3.083034 -1.2742492 -4.4720654 -4.0685296 8.230703 -2.1127052 0.34222788 0.8959691 7.6392612 0.874574 0.16551831 -8.290967 -1.981904 0.81979614 8.072106 2.5507264 0.4137916 4.812169 3.1512735 14.74654 -7.349722 3.64646 9.063195 7.4160748 -2.7087781 1.5814489 -2.3321698 1.1613499 -0.029794106 7.2601748 11.098358 6.636113 6.9070706 -5.934995 0.3446559 -11.166159 7.734455 3.586548 3.684142 5.392858 11.129424 -5.6313 9.184219 -8.853372 -2.4861484 2.2381365 -2.1032047 -1.4184151 4.4729323 7.271577 12.356835 14.545522 5.9672976 -10.000124 -0.42756286 3.98702 -17.16762 7.301554 11.71892 2.2839103 6.803758 14.029396 -10.097983 -4.084758 4.7431455 7.5685964 -2.9992876 7.1955543 3.9860518 15.5670395 -1.8006197 -9.822703 2.5200179 0.8859129 5.4709783 13.19137 -17.407896 -7.5395703 13.911277 -9.895579 2.2951996 4.9730744 -0.45909703 -6.599287 3.835364 -8.026728 5.4986053 7.1468296 12.748748 17.738512 0.4068036 -10.773615 2.2023203 -7.8158894 -9.083823 9.869189 3.110559 6.3708653 11.966466 -4.5725703 9.51735 5.3382735 10.44637 -2.2891784 0.62710935 -3.4370055 -1.0157505 15.987598 5.5949745 -16.39485 -16.601698 0.6888751 1.8615503 -5.1851573 1.3673948 8.673335 5.756063 -1.5652314 0.45739284 6.8406544 11.273472 2.3149467 15.229222 -5.1323214 0.52271754 -1.0754042 2.4756129 -0.25781178 8.859377 7.20777 2.4999228 -8.7159605 -1.6412414 4.4208612 4.5072107 2.3964808 -11.142499 0.6671936 0.14230466 -0.9068307 0.24808128 -5.7822404 -1.320628 7.1355634 -12.287845 -0.20083684 -2.076261 -9.634292 -1.3536665 10.354493 -5.5357823 -4.750556 6.612795 -6.1240153 5.583071 -22.330597 2.441211 -6.266593 -0.38701224 -7.927942 9.652462 -1.1380517 1.8876235 -7.101898 -4.580331 -0.27544373 0.5009757 13.717776 1.4286976 -4.6783986 2.9232726 -1.6843508 -5.5128746 4.560271 -2.9950166 4.2455864 5.7813 4.30827 -3.8069217 -5.0151634 9.428465 6.8774247 -2.2463949 -1.4829087 2.8988132 2.0713298 -4.146111 6.4073477 -10.218646 -9.799069 -5.7787814 0.8538998 -6.924472 -0.7151381 -5.4956684 7.362745 -0.83275104 1.1176945 -9.715422 9.542624 -3.0720663 -7.30447 -5.5381308 1.2183542 2.7216618 -0.015579237 14.05239 -5.510473 -5.9383273 9.817195 -6.040763 -6.56553 -2.7070408 -4.273072 -4.3072047 10.709328 4.6223044 2.1183467 -0.05159007 7.7752223 7.9970903 9.233423 3.453503 6.49229 0.9740516 4.772153 -9.157204 8.082491 -0.987324 5.460874 6.8803945	Hexacosan-1-ol is a very long-chain primary fatty alcohol that is hexacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is a fatty alcohol 26:0 and a very long-chain primary fatty alcohol. It derives from a hydride of a hexacosane.
3310889	0.20206125 4.8964543 -0.6943599 -2.337028 2.1569257 -5.2479906 -4.582056 2.8253117 -2.3174582 2.1137555 4.8119555 -3.6911707 1.0286322 1.1451143 1.0991119 -1.3197141 -1.1259608 -0.051098637 -3.8443482 2.459763 -3.8535404 -2.425173 -0.48403895 -3.7138772 -0.865811 -0.5364548 -0.3209306 2.5168815 -1.5035963 -2.9358082 -1.5120183 -1.3119615 1.5914177 1.2939684 -0.18196315 3.3845794 0.18435673 2.5352724 0.9607835 1.5071478 -2.0967948 0.16253752 0.4556418 -0.43210033 -0.96051955 -0.0065949927 4.4867325 -1.9562879 -2.7476385 0.6477441 4.5134044 -0.03843534 1.7404193 1.9976808 -0.35435465 -1.7672565 0.24616851 -1.7272669 -4.0105476 0.2031568 1.2512746 0.6943162 0.47998393 -1.2703725 -0.17669708 2.686908 1.7131102 1.7432493 -1.2624915 1.0170494 0.614543 -0.5794509 -0.3373832 1.6052455 -1.9135147 -1.8746307 -1.6674029 1.907613 5.036544 1.5386665 -0.086769015 -4.204319 -1.3705246 0.23427004 0.56804955 -2.6705978 -0.2647753 0.34601766 2.818637 0.7494974 -0.88473773 -2.4340916 -0.892715 1.7443835 -0.24451505 0.76095897 2.0223782 -2.3841398 -3.3569007 0.63809305 -1.5002126 0.23551208 -2.1184168 -1.0638697 0.097404115 -0.7485277 0.3372612 -3.3814325 2.4744725 0.96011037 -4.8834014 -1.9477043 -1.5350262 -0.40111923 2.440628 -2.0365639 -0.3436442 0.30574673 0.2842357 3.3378546 1.5798829 -1.3172629 -3.3297994 -3.5477278 4.704424 -1.8472364 2.9363682 3.7749486 -0.57857823 0.51345056 0.8036913 -1.581413 -3.083349 1.9682624 0.653458 1.6794928 -0.89654076 -5.2158375 2.2054796 1.3046808 2.0299811 -1.0599928 0.22103775 2.3921041 5.83221 -2.229667 -0.63040024 4.507598 -2.6438644 0.1064281 4.6998563 -2.7082622 -3.645428 -0.83976245 0.009555683 0.022668388 2.0687535 0.012826204 -0.3064757 -1.6933975 -1.3770528 -0.8803437 -3.525694 -0.29756325 2.9002314 -2.2207215 5.3486013 2.9249039 -3.5314796 -3.7519479 0.95218706 -0.4655301 3.6997886 -2.6462512 3.7606516 -1.7766858 5.2639165 1.0288247 -3.5543551 0.7139182 3.3678284 -0.62656474 -3.2431293 -1.2884573 1.0586096 1.8785055 -3.8072927 1.2567022 -0.3974311 -0.32147914 4.583646 0.08835796 -0.84919405 -1.9312131 -5.593343 -0.547386 1.7484033 -0.2859143 -0.4307298 -0.939997 -2.0600593 -6.0636706 1.7150087 1.8958836 0.78626347 0.41184753 1.1307489 -1.0189072 3.4610307 2.9467118 -2.031424 4.5605555 0.058985252 2.5719392 2.016153 -0.44631732 -1.2009394 0.94131595 -0.84714544 -1.3831196 1.6825068 -3.9283936 -4.0959325 -2.0318124 -2.2132945 0.22780953 6.423368 -3.5155115 1.0451591 -2.555699 -0.7452041 5.6008525 0.9243123 -0.5199299 -0.3705027 1.0643965 -2.597013 1.3277202 2.0480506 0.14678067 1.7142344 -2.8577352 -1.9977374 0.46584168 0.16269058 -1.5745745 3.790307 -0.11157832 -2.8859012 2.886316 0.21034142 4.40915 4.3350854 -1.2381585 -4.45288 -1.1766007 2.7667959 -3.236386 0.7319478 -4.4406757 0.6543444 -1.7209685 -0.7619142 2.2608244 -2.7978559 -1.2999573 -0.7038804 2.7225752 1.7464046 2.7861502 1.1788375 0.96570873 2.9071002 4.1495214 6.4708467 -3.364905 3.6615968 1.8749819 1.9719921 0.42380643 -4.656762 -4.182249 -2.144006 3.0901487 2.6830735 -1.7015532 1.8984951 -0.71845144 1.4460652 -0.96290535 3.7636347 1.1878158 2.658573 -2.1379132 3.3654103 -1.0315728 0.2976492 0.4280041 0.9149327 1.8259032	4-nitrophenylhydrazine is a member of the class of phenylhydrazines that is phenylhydrazine substituted at the 4-position by a nitro group. It has a role as a mutagen. It is a member of phenylhydrazines and a C-nitro compound. It derives from a phenylhydrazine.
92235	-0.6077506 3.6583433 -0.9080645 -2.1004965 0.41359892 -3.1038587 -2.3028808 2.783073 -0.25524434 1.2059561 2.0897994 -4.53782 0.67839175 2.9033794 0.3634444 -0.6142796 -0.5435311 0.22323985 -6.3660803 2.726288 -3.8655987 -1.9126991 -2.7727013 -2.8336828 -2.078798 1.1186631 -1.0495858 1.0635011 -1.232861 -3.0477252 0.6964669 0.3331746 2.537753 2.5006206 2.0807679 1.5712299 0.8655251 2.6757095 1.539824 1.1966797 -1.4623631 -0.45087758 -1.9550914 -1.3005936 -3.332842 -0.002627045 0.90746164 0.17689076 -0.81991047 2.0331762 1.8739933 0.059103757 0.40920058 1.9817991 1.7726009 -0.4275175 0.5189707 -1.0656569 -1.7343111 -1.8108673 -1.8520151 -2.0387642 2.9240885 3.3438766 -2.8393657 0.8821754 0.35609704 1.3932204 -0.7495581 1.9173938 0.23822674 2.5660317 -2.829029 -1.5826111 -1.7739742 1.0817397 -2.0362165 1.3730475 1.2733173 3.6888306 -1.5487131 -1.4230735 1.6156571 2.5478394 0.10750136 -0.53978795 1.5508249 1.0538731 1.9923812 -1.4394519 -1.9467157 -1.5668385 -0.110656336 0.3904299 -0.9192994 1.3308294 0.15019584 -0.5926842 -2.0490022 0.04040732 1.2503853 0.1667079 -2.2331169 -1.8976985 0.99160635 -1.8136418 1.0277436 0.4028008 -0.5225384 1.4408327 -0.74085283 -2.081709 -2.5619957 -1.664537 2.1104774 -1.4563344 2.6717577 1.7374897 2.784665 3.101511 1.2574443 -0.51580644 -5.4997888 -0.26213187 2.798352 -1.5116968 5.5248623 2.5813253 0.16492017 0.6229261 3.5540364 0.7974885 -3.6393025 2.051475 5.491785 0.34543103 -0.57820266 -1.5952251 5.662506 1.9714954 0.099266395 -0.32628965 1.0764815 3.9015658 4.256227 -4.1359363 -1.8404559 3.2117224 -4.528585 1.5967894 2.6614733 -0.30657795 -6.0682187 0.31693664 -0.98579234 -0.1755871 4.5232286 2.6058671 2.308853 -2.8424852 -0.8895876 0.6383388 -2.7863262 -2.3298483 0.7227379 -4.3519697 5.5101414 1.6080736 0.47331703 0.11961105 -1.2826053 -0.7396349 2.741575 -2.116491 0.71292776 -1.0977963 3.7665868 0.29320997 -1.1985061 -2.5259652 2.4409685 -2.1872015 -1.729462 -1.1253672 5.392094 0.28928167 -2.0167572 0.34595448 0.9726337 -0.2547105 6.426368 2.5625765 -0.3328887 -3.4046783 -2.0720825 0.28600094 -1.417128 -0.59536386 0.26909256 -2.4735172 -0.24351072 -2.2043946 1.5688307 1.4048864 0.10223738 1.5494821 1.230951 -0.7711376 3.627029 2.3600838 1.0592803 3.0567098 1.8597744 2.8537767 2.6005595 2.65274 -0.61748576 2.024401 1.0598369 0.0026768933 -0.20146474 -4.057367 -2.651517 0.77331585 -5.0296435 -0.67512876 -0.25226328 -2.0785778 -0.63726705 -0.4662896 -1.6583494 3.6329648 -1.2166305 -2.4331672 1.0110952 1.4290614 1.7871878 0.390747 1.1201776 0.0067249835 1.4119437 -2.059522 -1.5151167 0.075277075 0.96572953 -2.007595 0.3417608 -0.5929391 -1.1842337 -0.55033183 2.9046798 1.8866649 0.90983236 1.1460562 -2.2196207 1.1034114 2.5852094 -4.876367 0.63229287 -1.1431469 -1.5015136 -2.2298675 -1.071711 1.4513379 -1.1065499 -0.04464206 1.0715742 0.5328313 1.793703 0.00030001998 -1.1774411 1.1662309 1.8289754 2.6990902 5.2374268 -2.4648304 0.94407344 -0.06692984 -1.8105652 -1.3083398 -2.0323143 -2.186114 -0.30476457 1.6254548 2.8831978 -3.24849 0.7642772 -0.3392008 1.656155 -2.4084706 4.1213903 -0.776749 2.250097 -2.524796 -0.62918687 -2.3833945 0.26303715 1.0379883 1.1807524 0.95411783	Triazolealanine is a non-proteinogenic alpha-amino acid that is alanine in which one of the methyl hydrogens is replaced by a 1,2,4-triazol-3-yl group. It is a member of triazoles and a non-proteinogenic alpha-amino acid.
86289237	4.9591312 5.0486846 2.593008 -6.5133705 2.868576 -5.322095 -1.8486407 7.1871157 -4.3040986 4.684335 7.8907914 -8.579976 0.05588931 -2.8159611 -2.101069 -4.96597 -1.5504279 4.9978647 -9.642794 0.54443675 -7.6244607 -6.0157104 -2.4358275 -12.421443 -4.645776 7.674393 0.1555908 9.614743 -7.5604587 -5.4798145 -1.2883108 -4.130088 -0.34101492 5.649348 6.7518477 6.7705956 -3.792121 15.288561 -4.103326 6.9684167 -5.0601683 -7.13585 -0.6240995 -3.279252 -9.607978 1.2226455 0.30238798 0.28463903 -1.7349261 4.328767 8.947094 1.9405749 6.2799234 5.370015 6.046219 -7.3855777 1.0962808 -2.9424255 -2.0180879 -3.6257386 -1.1215669 -10.172037 1.4614847 11.738332 6.66505 1.1461478 -0.5042728 -2.020237 4.5023723 -1.4935807 0.07269081 -0.40627977 -5.2005787 5.995763 -1.6781392 1.0752035 -3.4852562 5.9255486 1.3506228 1.4132712 -6.0580263 -4.25791 -0.4414121 3.6344569 0.53492326 -0.88857114 5.330688 4.951585 13.655341 -4.691815 0.69155693 6.207092 5.749291 -1.261522 -1.4820894 0.683774 4.974785 -1.8252958 6.7617826 7.3528733 6.6805763 5.128419 -5.5868325 -2.5054984 -10.426166 3.133653 1.9018346 -1.5710437 4.870935 11.380893 -6.7869334 3.8866637 -8.212255 -0.23953527 4.3572955 0.16796991 -1.2895502 1.1056898 5.341208 8.897954 12.966971 2.4548085 -11.609715 -0.6364565 3.8316748 -15.587592 9.602649 10.768127 2.4665895 7.6796517 12.085564 -6.6093493 -5.3024907 6.9574203 8.160541 -0.68472874 7.3558607 2.9567788 13.997657 0.8089619 -5.680481 1.6910639 -1.4320543 4.8051066 11.59875 -15.805769 -4.2662554 13.498305 -7.602825 2.507822 4.7359734 1.9186163 -6.1698585 -0.4103024 -4.709142 5.2731056 7.1397586 11.872889 14.158497 -0.3633952 -9.884899 2.9522264 -8.196617 -7.347821 7.346056 -1.0483179 6.763613 8.126473 -7.605342 7.240089 6.1759796 9.706634 0.64382434 -0.7691179 -2.8434644 -2.4595003 14.834883 5.4611335 -7.8889995 -12.239407 0.8053271 2.7499228 -5.370182 -0.6186233 6.290673 4.1461515 -0.7888969 0.9104235 4.355387 7.7280927 2.7596817 13.210995 -1.9299821 -0.54604685 -2.8424804 0.5141314 1.3491144 5.7690067 1.334283 0.6441946 -10.9231 -2.5325718 4.5481296 5.32019 3.558402 -5.032431 0.02828592 2.2923663 1.1765479 4.1003036 -5.012804 -2.5894368 4.274983 -8.825368 -0.63301307 -1.4949268 -6.6105695 -0.39037043 9.941384 -1.8674053 -4.0765104 5.3307915 -5.844959 4.455446 -16.65654 0.33994874 -3.3997562 -0.67438227 -6.4008965 4.9915333 -0.1870662 3.4506888 -5.4997835 -4.360115 0.31708747 0.35951602 11.86081 -1.3455393 -3.8575597 0.976866 1.2340443 -1.8733897 2.9460359 -2.9609408 5.3261623 2.3499255 2.9710205 -0.8287137 -1.6934686 6.1003394 5.3110094 -1.349713 -0.1017579 -0.28993124 0.062231928 -2.16147 3.724687 -8.401264 -5.4325023 -4.295552 2.2403364 -5.154071 0.67899144 -4.8609023 7.838785 -1.2834004 -0.5047636 -6.8454165 5.613362 -4.3826604 -4.3160834 -1.725741 4.575098 -0.19197169 4.4457765 11.199263 -3.919508 -8.554841 6.079616 -1.654308 -2.571555 -4.021661 -5.956571 -3.4678867 8.208284 1.5984045 3.4336042 -1.9639024 5.5012584 4.2996974 8.606189 2.9956489 5.8775916 -0.9034774 5.149744 -6.6636887 2.9084847 2.1966665 4.7331953 7.2872066	1-palmitylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmitylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitylglycerone 3-phosphate.
20849056	1.0883598 0.7636818 -0.4973614 -8.54927 -2.2810624 -5.694395 0.07710999 4.139131 -3.685544 2.376684 2.0720427 -11.500654 0.15170723 0.8426964 -2.4247196 -4.1173553 -3.9158602 -1.5276206 -4.730785 0.9204972 -8.872886 -4.462873 -4.21391 -8.826575 -4.0596294 3.0426154 1.9758172 9.249699 -4.545471 -5.0605683 0.3403551 -4.431472 -3.3464499 5.6945524 7.719747 4.4785357 -3.5619621 4.4802747 -4.539634 6.265894 0.062440008 -5.5758486 -0.895574 -2.866697 -8.929924 -0.76676637 -0.5036268 2.8566759 0.17921269 6.6261725 5.1087947 0.29149383 2.3600273 4.115648 3.5065322 -3.573173 3.167065 -0.9554366 -0.1948953 -2.5769763 -2.8327048 -9.012011 4.3307714 9.956218 0.43292767 3.5354261 3.6510506 0.7818793 1.3822438 -1.4568416 -0.35060358 3.4296293 -7.5543537 0.87124157 -4.272054 -0.86206985 -3.4710639 5.071526 1.2173586 4.5063205 -5.747278 1.493113 -1.2429225 4.8910017 2.5143461 -4.177562 3.3860786 2.1793456 10.479393 -1.605778 -1.0353878 2.103608 0.9164361 -1.3051885 -1.0584269 4.210508 -1.4527434 2.054151 -1.1084545 4.2931876 2.467742 2.676226 -3.445307 -1.9103976 -4.4772334 1.9931926 -3.3157961 1.190963 -1.0180085 6.4227195 -4.340424 -2.1941662 -7.3797374 0.12953487 0.30413416 -1.7452705 1.2904739 3.43794 4.109626 8.04299 6.734857 3.5159733 -3.7723346 1.8939903 -0.9843465 -8.332338 7.8843656 10.113027 -1.5194695 -0.21450447 11.72739 -3.9881082 -6.304098 2.850204 2.5555904 -1.9613899 0.040278703 3.1397285 12.087493 -2.8536768 -5.6635985 0.21470341 -0.9148299 4.9930205 5.2991643 -11.769685 -2.0514104 3.7472801 -4.2526803 0.607304 -1.9207574 -2.3869455 -8.626581 4.718232 1.0692186 -3.028038 3.132351 5.6406775 6.606374 0.23060225 -5.3961163 2.3193285 -1.8798237 -8.371932 0.5265532 -2.0756936 4.593161 5.2303205 -4.208722 1.883098 -0.044994563 8.565517 -2.8344474 2.4883249 -3.164135 -5.5822062 7.6268506 7.1045156 -10.074552 -14.112297 4.7150173 1.1355652 -2.7249632 2.5823288 5.2408943 3.367827 -2.5838234 3.6880994 3.5677052 9.2410345 3.2146301 10.719767 -2.851051 -3.9132571 -0.9373471 -1.28144 1.1524725 4.2756233 2.508061 1.089974 -3.8225148 1.1286625 3.208957 5.89375 -0.49314025 -4.4265847 3.0616703 -0.17148425 3.311844 2.0183678 -1.3592767 -3.1362407 -2.2194254 -4.034064 -1.6116029 0.5199984 -3.286828 0.2481917 4.8476696 -1.0670205 -2.5246391 1.5544467 -4.552764 1.9939259 -12.986488 0.76136506 -3.7197864 2.3431604 -5.7118917 6.329749 1.6011093 2.5719316 -4.8964157 -4.51477 6.035522 -1.3993915 6.3777823 -1.3441626 -0.8110609 -0.48357922 -2.8416798 2.1216955 2.6387038 -1.9962728 3.3947718 1.5456536 -1.4281889 -1.487644 -4.5277796 0.7216898 4.499856 0.6735692 0.37981045 3.6791704 -1.3793749 -1.814336 3.6904314 -2.4791682 -1.7106806 1.6457679 1.6798872 -2.0347414 -1.3211745 0.25247452 4.560504 4.612981 2.2029858 -0.7024018 4.687159 -2.3810294 -1.1712542 -5.3745413 0.76098645 2.5848148 5.979022 2.1185963 2.5329812 1.4033494 1.7162458 -3.7242584 -6.926108 1.1689171 -2.6851547 1.2969565 7.10551 1.2986547 -2.5526762 -0.86690944 4.3055143 2.6442347 8.036417 4.2254267 4.924475 -5.8398614 -3.1863046 -9.940106 0.3377503 0.3737009 1.8331634 3.4042544	Pristanate is a methyl-branched fatty acid anion that is the conjugate base of pristanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion and a 2-methyl fatty acid anion. It is a conjugate base of a pristanic acid.
54841	-2.035588 5.743733 -1.0241375 -4.089057 2.0301538 -4.863388 -7.3620715 2.3955255 -5.524035 2.215417 5.8386235 -4.6692605 2.082839 5.1597157 3.238688 -2.301487 0.41657558 -0.46293122 -7.857029 4.476368 -4.331113 -1.1827192 -0.44738147 -6.3754816 -0.8772228 0.03745362 -0.034624934 6.771555 -1.5810293 -5.696996 -0.39488137 -2.264786 1.2655354 3.1152837 -0.27652982 5.4803133 2.9846342 3.2379313 -1.7265208 0.5003551 -3.0161088 2.2974792 2.6402192 -3.7429771 -3.3240483 -4.0232058 6.117786 -2.8140774 -0.33427808 3.7784913 6.62997 0.26794225 2.0680292 0.9862658 -1.8207363 -2.7388475 -0.22011042 -3.2859251 -4.23112 -0.08145422 -1.5945517 -0.028875455 1.4642823 3.1266475 0.084813625 2.3311424 -1.6548564 -0.8792971 -0.8228863 1.8131672 -0.7914461 4.8479996 -2.3525174 1.9184761 -2.3121345 0.7565551 -3.4697645 5.346772 3.9156888 6.57479 0.9183754 -1.8059837 1.9079086 0.987438 -2.643987 -3.3331993 2.5949898 -2.9757311 8.410131 -0.30088633 -2.0453327 -5.7552304 0.95567316 2.3795881 1.7370199 2.2438314 -0.9673495 0.51180345 -5.173911 1.0385529 -1.8033956 -2.1230175 -4.1886463 -2.936173 1.6626397 1.5394752 0.03108336 -4.742075 1.7774132 2.1356373 -2.2662642 -5.8829727 -5.6837444 -2.2043047 5.092198 -3.7200284 3.751664 2.6673982 -1.0672448 4.023779 1.2925363 0.06388566 -4.2405596 -0.92531514 6.6147933 -7.7289753 4.339743 4.7026796 0.6330793 1.0471334 6.1606507 0.25487927 -6.7847075 2.9257667 3.5629444 1.696732 -3.6002693 -4.4052186 1.8833799 2.9469361 -2.4598708 -0.165069 -0.60973305 3.329604 9.5353365 -8.124306 -0.30063474 1.7563142 -5.8053403 2.4885085 7.1673684 -4.9937086 -10.267556 3.5118647 -0.47159925 -0.12938786 2.5162435 0.45822096 1.6833413 -7.4095497 -1.6511528 -1.5379581 -4.612517 -3.735304 4.6357274 -1.0255685 8.033646 4.722384 -2.8794448 -2.5339153 -0.8818931 -1.121786 4.933076 -0.29868186 2.7943208 -4.555625 5.5771446 1.0824146 -8.048968 -3.8865004 7.307671 0.32346383 -3.6326427 0.068139836 4.227041 2.3301718 -5.8767085 2.4433885 -1.5835459 1.6184409 4.9889135 -0.8032724 -2.0854816 -3.3633401 -4.0343857 -2.3121846 2.1938133 -0.01913355 -0.07025317 -0.38117826 0.71878964 -7.212657 2.477697 3.459278 1.1768907 -0.2966414 0.2745232 -1.5201719 5.2333894 3.184765 -1.2033114 5.414922 0.81545603 0.9463954 2.7138743 1.3366246 -4.0330896 4.4111567 0.6930474 -3.1278384 2.9678674 -6.5329885 -5.4655924 -2.4119885 -8.035468 0.5912457 5.6499863 -0.60424566 -0.062630065 -0.7889218 1.2254564 8.705206 0.7608598 -2.6595807 -0.93121135 -0.5750968 -2.4816148 0.89955664 0.70813346 0.064560875 0.32083237 -2.3632593 -0.8673503 -0.89083976 -0.1271695 -2.2674775 1.674087 -1.356383 -5.2592454 3.6096897 0.53906435 5.994857 5.2889338 -1.627913 -4.648421 -0.520831 3.1017609 -3.4686856 -0.063396946 -4.070983 -0.99379826 -0.9577947 -4.758428 1.5464286 -3.5750673 -0.8407183 -2.052532 0.8941301 1.0444757 3.4589324 1.7200881 -3.10561 1.0888923 5.110039 9.599603 -4.749369 2.9424565 4.371878 0.9261175 -0.5874201 -6.572133 -7.077448 -5.702106 6.8467994 4.908273 -1.0628906 3.8856418 -0.09824221 4.2978897 -1.0338337 2.6353116 2.7326875 5.534298 -3.9702036 1.1740682 -5.0960126 0.20676085 1.7991018 -0.1860455 4.3096895	Atomoxetine is a secondary amino compound having methyl and 3-(2-methylphenoxy)-3-phenylpropan-1-yl substituents. It has a role as an adrenergic uptake inhibitor, an antidepressant, a xenobiotic and an environmental contaminant. It is an aromatic ether, a secondary amino compound and a member of toluenes.
21126193	0.07695979 2.3184881 0.93170595 -3.5638947 -1.3792971 -4.12036 0.23750204 2.7198954 -1.5275085 2.993695 2.5512204 -2.570105 0.91245914 -3.7994325 -0.70536435 -3.4843957 -0.098415904 -0.11933349 -3.7080185 1.2965229 -3.1330242 -4.986005 -2.4225361 -5.5699644 -1.5413659 2.5378504 3.6017163 3.3063726 -2.2361438 -4.496299 -1.7086112 -3.4869003 0.60842997 3.2519705 1.7128698 3.350789 -0.6058412 4.8445725 0.7650273 6.2976665 -2.0655532 -0.36157456 0.37975854 -0.55481404 -4.0715246 0.99880666 -0.3318279 1.2336934 -2.2909715 2.5441139 4.5762835 0.85676134 2.4253628 3.4998844 4.067767 -1.0680403 1.718716 -0.29811677 0.28877628 -0.9255886 1.0471971 -2.0612588 1.420692 1.8169823 -1.6881866 1.6257856 2.4213424 0.0829218 1.47555 0.031962007 1.7783374 2.1416588 -4.752927 0.4555175 -1.927766 -1.8012942 -3.3589163 -0.6768433 0.71583194 1.1339649 -4.34573 -4.333072 -1.6779478 2.0999732 2.8062632 -1.7713342 -0.36268905 2.233833 2.3568301 -0.48765147 -0.34615338 2.6655884 1.1470838 3.6185155 -1.0043404 0.08663385 2.7259533 -1.6268042 -0.9495152 0.18338206 2.611569 0.27249512 -2.6234097 -1.8103508 -2.6702554 -0.36867756 -1.7661736 -1.2938422 1.108381 4.5696344 -2.127356 0.09308421 -4.041346 0.38402644 2.1382875 -0.6368629 1.3634368 2.061342 0.99178183 3.6701252 2.6783319 -0.48389232 -1.9860469 -1.3179622 0.6876916 -4.2017817 4.668695 4.328407 0.05249855 3.20523 4.243624 -0.36211765 -4.4148083 3.3804848 3.059204 -0.08675116 0.37623295 0.12523113 8.520741 1.4404814 -0.68546015 -0.838163 -0.5541737 4.5512357 5.298155 -7.4542823 -1.0870826 4.1308246 -2.0827878 0.7041523 0.5100097 0.14003238 -3.1922178 0.67600137 -0.060266748 0.4282479 5.3467984 2.961763 5.521389 -1.2897767 -6.8357162 1.0133078 -1.9206023 -3.6249936 2.557239 -3.3449912 4.0334454 3.8926947 -4.909853 1.9115205 0.56299376 3.0905128 1.2080989 0.9601043 0.11747728 -1.2920496 5.9779267 5.380524 -3.3009365 -5.802067 2.937691 -0.6860163 -3.2768424 1.8172507 1.8210368 1.0251526 -3.1226306 1.2602099 1.3114285 2.2586658 3.2834723 5.0206876 1.0208513 -0.52789116 -2.363525 0.8888556 2.5309043 2.3167706 1.2882836 -0.6220363 -4.8084946 -1.6721121 1.4735217 4.171956 -1.410111 -2.455006 2.5806034 1.3943079 1.9489422 2.477209 -0.3306899 0.25871006 1.5340168 -2.3031285 2.8287492 0.13286982 -4.3216147 -1.7409606 3.198809 0.6200513 0.5837369 4.5282493 -4.021578 2.687989 -5.8560133 1.1623088 -0.45422286 2.704975 -2.7302253 2.0843666 -0.44874287 1.7601017 -4.253475 -2.9254355 1.5259951 0.9486145 3.2118514 -1.252881 -1.4384023 -0.1893774 2.3395424 1.0154495 0.013948724 -1.3971597 1.3035762 -2.2045474 0.95872796 0.046690762 -2.0895126 1.5159222 4.520084 1.104003 -0.51202714 1.3573935 -1.6611093 -0.3471988 3.49327 -2.5845702 -0.092985325 -2.3928676 0.99676204 -4.916559 -0.7068221 -1.8849645 0.012930959 0.8630735 1.0122302 0.8233136 3.8421776 -3.0950904 -2.086431 0.82700413 3.699372 3.9973745 2.0712533 0.55269223 -0.92954487 -1.5473243 -0.13640006 -0.39197832 -3.173281 1.3249102 -0.0064979494 -1.4069723 3.237512 -0.45720214 0.8406961 0.73478484 2.3454692 0.31176382 7.051972 -0.27305907 2.4804168 -0.59284186 0.3773518 -4.4323134 1.4491088 0.33714485 4.273311 2.195871	6-acetamido-2-oxohexanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 6-acetamido-2-oxohexanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-acetamido-2-oxohexanoic acid.
24832661	1.5406594 9.02752 1.0100478 -4.287926 -6.2054753 -15.461116 -7.656386 -6.227187 8.076368 6.8194656 8.756995 -5.7184706 -3.1775727 17.67896 6.0914583 1.7686882 16.855677 -4.336462 -20.514914 14.395335 -3.0874004 -11.161445 -8.66442 -0.980372 -12.64412 -2.2535942 -1.2132943 17.574648 0.52625626 -8.250416 3.9762151 -2.8562229 -1.1366507 12.161254 14.55845 -2.6670353 -2.691584 12.336661 -4.462078 -3.8109589 -9.308153 13.257563 6.9100556 -8.578083 -0.16957027 -11.968876 2.3173108 -2.8538177 -1.0155458 10.359911 12.296947 -12.084706 7.307916 -0.94532406 7.4236984 6.8404117 -8.123842 6.363629 -11.067348 -3.0034943 8.275343 -8.124518 -5.116379 22.558846 -4.2881994 -5.6827693 2.5409496 4.3854475 4.188921 -2.7940483 -11.267662 5.436788 -11.559361 5.1580057 4.5629478 -3.3795245 -14.5120325 15.909256 3.3421576 14.900983 -5.3308954 -3.5454535 -3.037298 8.783702 -1.5536765 -9.862198 6.1321235 -4.97314 19.34502 -4.0605803 0.07042727 0.19073988 -0.77118814 3.912792 -3.8986166 6.02118 4.115235 4.1911526 -2.4664955 -6.860796 4.525882 -9.318795 -12.765206 -0.38755584 10.629124 8.247454 1.2318785 -20.102959 -6.9401402 13.449228 -5.9560504 0.9116244 1.2129066 -2.765337 20.274338 -8.758904 2.9068933 4.666879 8.561018 4.08352 3.2563326 2.848892 -8.732971 -0.36142492 14.4899435 -23.686218 16.423124 5.623186 -6.4265585 13.060285 4.2406387 3.888428 -17.276035 15.675816 19.083601 7.6077895 4.2312627 0.36915344 12.45461 14.937022 -8.449346 1.2097754 -3.7239947 -3.567864 13.080726 -11.288611 -9.025648 10.332476 -10.02607 2.5806646 4.734328 2.5849836 -14.62232 4.8618603 1.7704207 5.6465106 11.485263 7.067021 15.689337 -9.6641865 -16.951853 -1.2682745 -8.91768 -2.4738503 -3.7380896 -4.5852313 28.427975 11.447521 -21.055574 -2.9501176 9.284403 11.354043 7.870067 4.712151 -2.8404636 -5.632351 7.7967234 14.36688 -7.570273 -0.15124768 -2.8000083 3.8053 -12.002597 -1.7483958 5.708885 -5.1112022 -7.9043994 4.029645 2.0151799 2.6216438 9.523118 1.6184566 3.55907 -3.0082104 6.390587 0.6606533 11.204994 -2.5385213 3.4619894 6.831166 4.167742 -0.96670455 5.2514496 12.82179 10.003463 4.0197225 7.712876 3.8518627 7.1545086 13.02377 -1.4020567 -2.6579936 -7.431893 -9.661466 -1.2500184 6.287421 -2.3130748 4.116139 4.5877414 -0.12299803 5.2109213 -12.896 -3.142708 4.3391857 -6.512579 -10.1511755 -2.918688 2.5624702 5.926281 3.7709534 8.325063 7.8633747 1.1326103 -1.3458636 -2.0667024 5.766554 2.3979151 0.13028648 -10.534203 -5.9790688 -5.076034 0.785468 -5.5286317 2.6966336 -2.5430906 -5.845512 -0.53586876 0.91572344 -3.6553588 -7.216514 0.45967776 2.3381639 -2.613863 -0.27895078 1.4847475 10.03511 -1.287914 -9.6255 1.9428879 5.183866 -10.456812 -0.40450564 -5.4467244 -0.961988 -2.5121467 -7.3615837 -3.286027 1.4853426 3.6881227 -1.7683806 3.097307 -7.48568 -0.8098669 9.83354 16.4519 -1.2767372 -0.24197438 -0.72614557 -1.2187703 -1.0657493 -11.956476 -8.709015 -10.645942 8.63071 3.1111035 -8.924188 -2.252225 -3.2965508 7.3720875 -0.13662872 3.929358 -5.6540136 24.628664 -1.4311525 -1.0573568 -17.339066 -0.8857179 -3.6723118 5.8993487 13.580874	Hokbusine A is a diterpene alkaloid with formula C32H45NO10, originally isolated from Aconitum jaluense. It has a role as a plant metabolite. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a triol. It derives from a hydride of an aconitane.
160419	1.1298368 1.2930739 0.97237015 -2.4107375 -2.0379133 -2.9582171 -0.50798637 1.8829434 -0.74511385 1.346907 1.196989 -1.1315765 -0.109134786 -1.4550903 -1.6975478 -3.164662 0.32396802 -0.32697827 -1.4913234 0.7852336 -3.0019732 -2.692649 -2.1131885 -2.8247278 -0.453528 1.756026 1.8045145 1.850183 -0.7906631 -3.353919 -2.6298745 -3.6838713 0.76551056 2.7132924 1.1828831 0.8280626 0.2988571 3.0732577 0.19799231 4.652352 -1.9058398 -0.9703151 1.1528711 -0.23708712 -2.7771451 1.3977405 -0.17993337 0.06674281 -1.6425161 0.44563124 2.9290965 0.20804809 2.185754 3.1838627 1.7989317 0.41244754 1.5412705 -1.6376859 -0.9253372 -0.020465955 0.9591216 -1.2838544 -0.05778212 0.8415697 -0.65358293 0.28219792 1.5776572 -0.4809754 2.0803485 -0.99158335 1.7734416 2.2247837 -2.543167 -1.3516041 -2.72299 -1.3320384 -1.5024956 -0.70562816 -0.34189865 0.78657603 -0.89049643 -3.6744616 -1.22497 0.20136702 0.86101645 -0.3542371 -1.1608114 3.2084792 -0.66787463 0.2797448 -1.0129404 2.2372196 -0.4202701 1.2709068 -1.449185 0.7810837 1.1640141 -0.4031578 -0.55332553 -0.5976177 1.230553 -0.8440045 -1.6583844 -1.9312165 -2.9508321 0.12961052 -0.49296165 -1.9720945 0.75348115 1.2601559 -1.1126118 -0.069493406 -2.4067855 0.25248954 0.5844834 0.19841473 1.8679397 -0.606738 0.71479183 1.3313104 3.0227249 -1.3480942 -1.290915 -1.236485 -0.40917146 -1.8334439 1.7732085 2.3044548 0.4030721 0.5506286 2.254963 -1.2262442 -1.7169306 0.4573586 1.440293 0.8444533 0.8278881 -0.6605983 5.3226905 0.27562606 -0.30875903 -0.026527502 -0.09704231 3.172894 2.891162 -3.4658062 -0.086020276 1.8039335 -0.30504632 0.9714363 0.19982243 0.45010653 -3.3653736 -1.1426628 0.13258263 0.02894722 3.006197 1.4775013 2.6270607 -0.28122303 -5.0451217 1.4215815 -0.46230364 -2.4141848 0.88846457 -3.6205347 1.6770546 1.566205 -2.509985 1.8272744 0.3735404 0.9457209 0.6999035 0.8448125 0.34256017 -0.7276834 2.4746542 2.0437508 0.19471234 -2.867918 2.9418879 -0.20434797 -1.8328142 1.4757564 1.2485455 -0.26033977 -2.1457858 1.607038 0.21461686 2.5200784 3.12182 3.6574516 -0.029932007 0.05962947 -3.1861567 0.48646694 1.6601274 1.9274703 0.104090005 -1.4789987 -3.4937866 -0.34166408 1.4250219 3.3788452 -0.91294414 -1.0987995 1.2496543 1.3644083 1.3192921 1.8401777 -0.86521614 -0.11428027 -0.16747977 -1.3926945 2.483018 -1.5486815 -3.1248484 -2.4780135 1.5115303 1.0301417 0.20208055 1.1127864 -2.3793626 2.2764914 -3.7016094 -0.49648514 1.0298138 1.2785356 -2.5350173 -0.2256713 -0.23924747 0.5363232 -2.3415196 -1.5438116 1.5240164 0.50215703 3.2507157 -1.2770282 -0.14914358 0.44264486 1.9270221 0.27256846 -1.1255485 -0.92050815 1.6788883 -1.9722025 0.42922726 1.8047173 -1.1991234 0.007048905 3.36788 0.6477026 -1.3486167 0.7071267 -0.28465962 0.14332977 2.9861157 -1.1691697 -0.34724754 -2.289731 1.9593786 -2.5635881 0.9084041 -0.4663984 -0.15008602 1.4739048 -0.33348787 -0.7525958 2.0577502 -1.7689552 -1.6657901 1.336578 4.6589622 3.4129837 1.2474275 0.89318085 1.4179206 -0.6562531 -2.2439432 -0.8395488 -2.0189712 0.43716955 -0.47479868 -2.1133034 2.24654 -0.30830938 0.71773696 -0.88673496 1.4878824 -0.38689852 5.553303 1.0766263 1.8791888 -0.96025753 -0.40891722 -2.370394 -0.13567281 0.3118142 3.4052906 1.4911966	Succinate(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of succinic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate, a dicarboxylic acid dianion and a succinate. It is a conjugate base of a succinate(1-).
19113	-1.9897699 1.9420902 -2.5190566 -3.4060173 2.160219 -2.9003716 -4.332183 0.96099037 -1.9036698 -1.7775232 4.125977 -2.1170745 0.8825338 -0.3514496 1.4431884 -0.15421927 1.4625667 -1.0763015 -6.6505156 3.5469775 -4.22107 -3.551224 0.3279205 -3.822147 0.6188325 -0.3402034 0.62257737 3.3089356 -0.4388726 -4.151276 -0.8935429 -2.7747397 3.9049957 5.16211 -0.61312854 5.6057796 1.4019506 2.2188423 1.6277249 0.52582103 -2.823796 0.12396317 0.5439033 -3.5682983 -0.4505266 -2.0028036 4.868651 -4.2120194 -1.6039264 3.6655028 4.198144 1.0308548 4.8253846 2.6450672 1.962404 1.9130697 -1.1544768 0.22656141 -3.805538 -0.9440654 1.9116591 1.5803714 1.8795033 2.038409 -2.2736752 2.8556209 2.0321648 2.4634666 -1.613757 2.1794784 1.5574572 3.8084986 -2.3681567 -0.59005713 -2.9162126 -0.07156098 -1.6714873 1.3357579 5.4450974 5.520586 -0.27897197 -2.5504336 -1.6194766 1.2277119 0.21807915 -2.167268 -1.1959188 0.64197356 4.9505386 0.7576182 -1.820635 -2.3697646 -0.91863817 4.6536236 0.866902 2.4332736 -0.30129096 0.889886 -4.631968 1.0609522 1.6490823 -1.6559527 -4.397728 -1.642892 1.0932914 -0.49824178 -1.1260272 -2.5423934 0.3201748 2.386142 -2.9483662 -4.0580273 -2.5211182 -1.496403 1.6546199 -2.6229444 2.4180608 2.930572 -1.5950214 3.0005956 1.6192777 -4.32663 -1.8106169 -1.5184466 4.118274 -2.0794177 4.168968 1.8621092 -0.29079506 1.4010223 2.4711788 -0.8269804 -5.7403145 5.346946 3.370135 1.4457808 -1.9663494 -2.8285627 3.5407047 2.702357 0.76471776 -1.8851843 0.11112262 -0.18545802 4.0667195 -6.9139585 -2.5786445 3.2493396 -4.7910247 -0.44036782 3.5071237 -1.9349161 -4.035253 1.4649293 1.6711048 -1.9523673 3.886189 -1.4018668 -1.4310085 -3.685415 -1.3273773 -1.5749636 -4.8395095 -1.5541928 2.6071079 -3.5179389 7.3843894 3.984473 -4.0948067 -2.714584 -1.8751568 -0.26373965 4.8645678 -1.4427761 2.649379 -3.3590941 2.7556126 -0.37740412 -4.0238466 -0.5304616 3.774397 0.58555144 -1.7363305 0.3817414 3.173236 1.278378 -4.7765036 2.4320426 -1.592729 0.3273118 6.135253 -0.68878025 -0.38701123 -1.2461743 -2.7618878 -2.1898332 2.3506086 -1.7760421 -0.25197518 -1.8939679 1.1630133 -6.228052 2.6770906 1.8149745 -1.5567482 0.4846988 -0.46163785 0.3378572 2.854312 0.7239102 -3.2577364 5.1944714 2.1253629 1.1779379 3.735789 0.8433776 -3.511098 0.27536726 -2.1110837 0.4513148 3.5545235 -4.4658947 -5.133278 -1.3697487 -1.8202474 0.6917492 4.170149 -4.455323 1.2679735 -0.95491296 0.8349958 5.378394 0.23791164 -1.2369045 -1.0237204 1.6414932 -0.3019635 0.36982986 -0.6254827 2.1732104 0.97133255 -2.4437673 -0.023792386 1.0695807 -1.855323 -1.1301311 3.9255981 0.21917087 -3.784692 0.7867954 1.2828579 3.8382528 3.3979897 -1.4061927 -4.9087934 -1.4269788 3.5590658 -0.51304096 1.9323043 -3.5475597 0.3726507 -0.3114203 -1.8808978 2.3973546 -4.3602757 -0.5318255 -0.7446145 1.9848863 2.0398698 1.6860743 2.009437 -2.587389 2.02429 4.897288 6.1602798 -5.813583 1.0468632 4.4520307 -0.5223961 1.2212756 -6.9788103 -3.6389835 -1.9057362 4.4128704 2.4158368 0.58581203 2.4433775 -0.70108163 1.9437273 -2.7234273 3.4684126 1.0226214 2.4405327 -3.5772233 2.1842256 -1.8276283 0.73587924 3.0437481 0.015689395 1.6525922	Diuron-desmethyl is a member of the class of phenylureas that is urea in which a hydrogens attached to one nitrogen is substituted by a methyl group, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It is a metabolite of diuron. It has a role as a marine xenobiotic metabolite. It is a dichlorobenzene and a member of phenylureas.
71311837	0.18405205 2.9327166 -1.6484994 -3.2290792 1.0111538 -5.5234914 -4.8224797 2.3007023 -3.8253431 2.8013356 7.545327 -5.0291405 1.9416919 3.5645201 1.8482502 -0.90734637 3.3406312 0.62025905 -7.142584 4.7863274 -3.8860447 -5.3793893 -2.6701617 -5.788732 -1.1939363 -0.8859916 2.2177453 8.141224 -1.7185857 -3.4177356 1.283114 -2.8783183 1.8605282 3.3651056 3.849579 3.1524656 1.9919626 2.360021 0.08001194 0.36275995 -2.7828212 1.5518602 2.4559705 -1.6342831 -0.84965384 -2.516551 4.8115 -2.2841609 -1.6590335 3.0939085 6.0243464 1.1536356 1.7155017 2.1057227 -1.3530695 0.197521 -3.06963 0.7830397 -1.161965 -0.55942243 0.18706432 -0.36654645 0.12015569 2.3109872 -1.0630887 2.2780209 2.1448767 0.80010164 1.0760671 -0.91372424 0.9463721 0.8312241 -2.72974 0.34257114 -1.8057301 -2.9107652 -6.321276 8.15128 5.422017 5.070429 -1.8413879 -3.9230464 0.21853393 2.485013 0.8269955 -3.400101 -0.75472224 -2.7955296 8.316025 -3.2125592 -0.583447 -3.5027814 -0.51588285 1.8628788 -3.0552573 0.13142598 0.36916465 -0.84224594 -5.2449074 0.13978344 1.3827041 -3.6695333 -6.282388 -2.7685082 4.610878 1.6929018 -1.6591301 -4.1003304 0.881459 2.3877761 -3.6676395 -2.6326976 -3.1695716 -1.8199869 5.6223693 -3.377371 0.90874934 2.6896026 1.9648887 4.8018117 1.6302638 -1.4464668 -2.156742 -2.0908394 6.760672 -6.473616 5.3772902 5.653244 -1.8552115 2.5725217 2.3953707 0.7621016 -7.2485666 2.354726 5.5104766 1.77029 0.9695908 -3.6981127 3.7942193 4.5669165 1.1652582 0.02513799 0.22316864 3.7048805 5.53165 -5.1348844 -2.258675 4.1360216 -4.4888153 -1.7206022 3.6320841 -2.0139055 -6.4696627 2.0473268 -0.15392976 -1.0561279 3.1636014 0.059583396 2.6050746 -5.337417 -4.1920695 -0.2977035 -2.8763235 -2.3437612 4.266195 -2.2693105 8.070277 4.7211347 -3.520597 -4.2799964 -1.1190193 2.6444259 4.865655 -0.10879786 -0.42258066 -1.9804623 3.7325764 1.4698627 -4.0582156 1.2730584 3.4558027 -0.7551503 -6.2722607 -0.80997694 2.1881657 0.024346776 -3.3459735 -0.3194027 -0.87725323 0.9175463 6.121846 -0.21913762 2.087041 -0.39675465 -2.2725186 1.1580386 5.7181373 -0.01602289 0.93464863 0.758658 -0.174541 -5.2225533 1.7580886 4.072283 0.6869483 0.091287374 1.5351044 -2.217916 3.927511 1.5430949 0.61335486 2.4476943 2.8837843 -1.1459851 3.5213406 1.5205762 -1.638948 -2.6949136 -2.4020638 -1.2140961 2.8142729 -2.8389378 -6.834799 -1.1063788 -3.3902285 0.49049145 2.1312242 -0.24286404 -1.4101709 -0.36623675 0.21434718 4.1856947 2.007066 -0.89072084 -2.1184914 -0.022496581 -2.256376 0.40972483 -1.2497908 -2.435893 -0.58363885 -3.9106104 -2.6505423 -0.2471969 0.7057061 -0.933587 0.7248394 0.5648844 -4.5590534 0.99348354 3.4483984 4.6047974 1.3174055 1.5472082 -3.9146512 0.14982699 4.344234 -3.24655 -0.9128581 -4.392779 -0.81056225 -3.924593 -4.4551716 0.81514525 -5.313534 -0.47610432 0.26428854 1.6557443 2.6667805 2.6154447 0.21687679 -2.8156788 0.6674406 4.3327155 4.734253 -2.4022017 0.61461675 3.341066 -0.29942682 -0.3288906 -8.023667 -2.7959425 -1.9787705 5.804934 2.7935083 -2.8764155 1.1143483 -1.0445263 3.944642 1.3114884 1.3238759 -1.0997161 5.0298557 -1.0295073 0.89164436 -6.0352693 1.4228802 -1.4982836 0.1574485 4.635064	N-(4-coumaroyl)-L-homoserine lactone is an N-acyl-L-homoserine lactone having 4-coumaroyl as the acyl substituent. It has a role as a signalling molecule and a metabolite.
443212	5.1975217 4.6358666 -3.7401903 -4.6430984 -6.787146 -4.5780544 -6.218444 -0.5319284 0.93938154 9.764297 8.408372 -9.280281 -0.092227474 14.430957 4.8565145 -1.0621053 11.326379 -3.4571772 -9.535593 2.9431472 -5.2371664 -10.672308 -8.183402 -2.628498 -8.811191 2.1750479 0.34144688 19.109509 -1.3115698 -7.775733 1.1013635 2.3539338 -1.7450879 6.4295964 12.135032 2.24808 -1.6852345 3.9264772 -5.813289 0.19530082 -3.645914 1.7105014 13.388561 -5.687834 -3.7812831 -3.5115259 2.98458 -1.4276781 -1.1845803 6.2146335 6.9448614 -5.3484006 6.6298294 2.0287762 3.084205 7.456821 0.19024518 5.3060737 -0.687853 -2.6738462 7.1449013 -8.932197 -3.5372405 12.45813 -4.404459 -1.1148568 3.885629 3.6235864 2.2508588 -3.2540014 -3.1968422 2.638378 -9.313749 -1.8607371 4.1878624 -4.761421 -1.5757959 11.485792 6.192787 3.5571752 -3.6579006 -1.1131263 -1.542968 9.272206 4.3314676 -6.2522173 3.7967741 -6.422824 15.084658 -5.286997 2.9604573 -2.7319086 -1.5452567 1.2111536 -0.9108041 6.4522843 0.13753039 3.813093 -4.9962544 -2.2905147 1.8361695 -11.995463 -8.275002 0.38803622 3.7892675 5.8645954 -7.8100266 -8.010553 -3.0562449 8.486829 -9.710312 4.6002383 -0.74632525 -2.2735078 5.0628037 -6.337631 -1.475046 -1.0030569 6.9012003 12.036982 5.4701915 4.2496877 -0.18407282 -0.68045455 8.4776745 -14.715432 11.2596245 5.8054132 -5.2477555 10.264776 5.487118 0.9911198 -11.900141 2.060254 10.526036 3.8049757 2.4879243 5.54109 13.431094 9.58172 -9.617136 0.37629443 -0.3112365 6.8659544 1.4185275 -11.831462 -7.8202124 4.0591893 -7.3841887 -0.51834637 -6.888911 -5.7229075 -11.1344 5.733758 5.6978292 -3.6672206 5.013085 6.7890997 8.995581 -5.220594 -6.1937118 3.3035529 -5.96371 -7.102576 -11.262854 0.04676295 6.8223915 3.283508 -6.1310234 -3.182794 1.3095293 8.077704 0.2139079 3.63408 -4.344905 -5.0031133 -0.296762 10.031697 -4.089382 0.31446326 -2.6059859 6.215559 -8.442862 -1.6990489 6.5461936 1.4148539 -6.5991745 2.9602692 2.5088847 3.6566048 7.1659107 7.7388034 6.343624 -7.649577 3.8973937 0.5184262 9.403785 -1.0426962 2.5516152 4.244242 3.9101548 0.6116723 7.2594757 9.376764 2.7600954 4.46044 5.673343 -3.1599507 3.3363912 5.1156445 -1.4357458 0.32940775 -6.109634 -8.155061 3.3685617 1.7281619 2.2171323 -2.344261 1.3441118 1.4282099 5.9339743 -4.565818 -6.2204237 1.004712 -2.3860557 -7.141273 -2.3575385 1.9419298 0.92999375 6.174112 0.961402 1.4144509 4.324031 -5.939229 4.31437 2.8914888 4.6733494 -1.5963063 -1.9144696 -11.899295 -6.906276 0.7901486 -5.1786103 2.2735176 -7.437038 0.5973873 0.065977216 5.5697665 -4.56062 -3.9484384 2.2957673 2.6469646 -1.6638633 1.7778208 -0.5907202 7.004567 6.785952 -3.4034967 2.2945726 0.6998224 -8.859277 -0.005991608 -7.4571366 1.7962221 -6.102385 -2.100298 3.5939612 0.7207478 5.508812 -2.0336473 -0.48254168 -3.7798834 -3.515949 12.272877 6.802625 -1.5970882 -0.98301893 2.784348 -0.7399391 -7.341799 -14.858412 -0.12686476 -1.4027706 0.9888511 2.421238 -7.0889516 -11.5407915 -0.18356743 11.875921 5.8723965 5.88581 0.66262406 13.84395 2.25218 -5.5142317 -14.808156 2.4567614 -1.3056328 0.9168662 6.303852	4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol is a 3beta-sterol and a Delta(14) steroid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a hydride of a 5alpha-cholestane.
91859606	-0.5293547 5.3677883 0.9400759 -0.5123856 -1.3757274 -15.0821495 0.9418475 -0.65481406 9.140182 3.145271 -1.5619234 -3.5381117 -7.218968 5.4654956 2.88319 0.37946922 4.591459 -5.378745 -16.423563 8.157991 -4.4388084 -10.724598 -7.524134 -3.9675875 -6.741 1.9972501 1.0713148 4.990404 1.4619563 -2.479799 2.0192163 -0.3641596 3.5666828 7.393691 12.673826 0.17371392 -3.145343 6.0673094 0.81767607 0.60187197 -9.871814 3.2431905 -0.68941164 1.1125102 -1.7295253 -0.10145482 0.27445617 3.6693802 -2.7922645 14.663647 5.082471 -2.5662878 6.4394813 0.85934377 10.108514 2.0617087 -3.2190053 7.5696483 -2.4297502 -0.79849637 3.7551136 -6.228129 0.17040122 5.1658273 -5.114735 -0.84574604 3.3531256 4.3684506 -0.5749119 -6.140658 0.789671 3.484827 -6.557401 2.5632145 1.1612164 -6.059474 -12.199218 8.7796755 0.97852147 2.2616944 -6.368227 -6.801848 -3.1196573 2.659204 3.3750029 -2.7101045 4.9108653 1.5447104 5.10514 -2.6039395 -0.44149238 -1.9213581 -1.593389 2.474497 -2.3403215 -3.050096 5.45435 1.1874871 -0.2678175 -3.9971547 6.3733172 -2.0510168 -9.724338 -0.9054221 9.015801 3.2505162 -2.18042 0.58451563 0.38209215 2.470658 -5.2941623 3.7464817 3.8006876 -1.2207685 11.0276985 -7.7924056 -2.8158011 4.87901 8.300304 5.483445 6.198754 1.8132335 -7.7899323 -4.64043 4.4134903 -13.301051 10.692429 6.5829473 -10.800099 4.9475 -1.3252077 2.9904647 -8.690701 9.681907 15.860826 3.6090472 4.673255 -2.2937107 10.653838 9.705605 -4.568621 -0.1653955 2.9797964 2.6159034 13.947544 -4.889644 -6.095784 10.387038 -8.1891575 1.4760797 6.217861 2.292448 -5.2927804 1.6041522 0.43583435 4.5555344 14.1947775 5.4859476 12.492667 -4.063573 -13.703244 0.59683913 -5.093798 -0.13673508 2.306878 -2.4264781 20.906246 5.648106 -7.907027 -2.1569605 5.864571 7.9069257 5.879577 -1.2758981 -2.0250192 1.2892405 8.295059 8.167859 -3.1162064 0.6466794 -7.445503 0.71331394 -9.553087 -0.109799474 1.1964867 -2.1832497 3.4255402 -6.9151387 1.9418011 -1.2629675 5.7773504 3.7056804 3.0276508 4.6295056 0.08230387 5.524925 2.7070193 1.5312984 1.4630591 0.4688027 0.35569057 0.202138 4.1198626 9.992212 3.6601 0.16772291 -0.33543158 0.7867952 0.55268455 6.0591083 2.0507038 -1.4550248 -5.8633933 -2.187304 -2.1601548 6.0909243 -0.80457056 -1.0233339 2.6268814 -4.8303742 -1.1859899 -2.767357 -1.6991795 6.984845 -2.374809 -7.6000104 -6.1431828 2.5727673 3.069112 1.1875917 1.5053302 2.1988382 1.9934742 2.8389456 -1.9871778 1.3426565 7.104003 0.24575666 -8.663039 -4.2790937 -3.7516766 -2.2010462 -2.7123787 1.0933605 5.862069 0.83058006 1.5860108 -3.663764 -2.3687568 -3.1737654 3.252181 2.1201637 -5.9123564 5.2168436 4.5835047 6.756906 1.2860494 -10.95901 -3.8033438 3.783656 -6.159995 -3.671774 1.630732 0.44299573 -0.029674768 -2.8461628 5.18236 2.472089 6.545461 0.13314939 0.6151856 0.71496964 0.7292443 1.2578926 10.971013 9.538638 -0.5844896 -4.9287834 2.8960156 4.6122947 0.2835483 -2.984423 2.3787353 0.25530228 5.9006433 -7.275719 -5.151635 -3.873737 8.173133 2.7592142 2.9341178 -5.993045 12.996153 -1.3626726 1.3919206 -11.56424 -0.888964 -4.8293085 6.041356 2.4962223	Beta-D-Xylp-(1->2)-beta-D-GlcpA is a glycosylglucopyranuronic acid that is beta-D-xylopyranose which is linked to beta-D-glucopyranuronic acid by a (1->2) glycosidic bond. It derives from a beta-D-xylose.
11508774	5.932344 12.826625 0.3985642 -6.8952265 -3.6878314 -8.207077 -8.499209 2.0154467 -12.622631 8.515823 14.394201 -7.9094424 5.5205383 5.577082 3.8099205 -4.9491076 7.6604285 5.276184 -16.691988 6.288995 -2.6326787 -4.770051 -0.7589782 -9.051148 -8.449649 5.044753 6.684123 13.347037 -6.1499853 -7.747905 -0.66798687 -4.8806424 -5.4884863 5.6891675 16.800978 9.345166 1.3460909 5.818668 -0.177412 4.952484 2.51084 -6.778494 -1.2891673 0.40509015 -8.749249 4.7520666 -0.4468766 1.5606326 -3.8102825 2.7504048 8.870468 7.339556 5.9348125 6.204847 0.7155164 -4.0838747 -3.3411179 2.6214788 1.9894834 -6.240613 1.4266751 -9.609657 -0.4294172 10.788247 1.8160346 0.84318244 4.479931 0.23286211 4.9639273 -11.656864 8.1115885 -0.6178272 -6.2954164 0.19645128 -1.7038808 3.7551663 -6.53263 9.038096 4.5713973 4.8288074 -4.2151856 1.69496 3.3731585 12.47779 2.2569702 -3.1471303 -4.3665633 -2.4194715 11.457851 -7.0236406 3.801503 1.5506688 8.374289 -2.6055398 -2.1528502 2.6848848 -2.6340597 0.6880217 -2.240906 2.772903 5.470636 -0.7498538 -7.1117353 -3.3822975 -5.336324 6.604413 -4.6380224 3.6352065 3.8860621 6.144209 -6.1267524 -2.0058131 -12.895448 -6.966361 -1.568452 1.0826848 -10.3161545 10.019056 6.2460976 10.76034 13.5148735 -0.48162583 5.034833 2.966779 10.395084 -18.51396 10.969124 13.948051 -7.664241 9.029168 10.129151 -5.2100205 -5.139194 1.8882246 9.286679 -7.703366 2.1839895 -0.40573752 13.35072 4.06614 -1.2708222 0.40682104 4.6311555 6.4941487 9.196897 -16.039228 -4.2248774 8.2486105 -6.924573 -2.4874043 -2.750432 -3.9732263 -12.128786 4.4323854 0.5499542 -1.8579106 -2.024554 10.073457 14.234408 -2.8888285 -10.913557 9.151524 1.64839 -5.016758 10.114707 1.1024294 3.8177671 10.365289 -2.0998816 4.6006255 -3.005667 10.983845 -1.0763 3.6731672 -2.686937 4.498941 13.568245 4.0732694 -5.298803 -4.92509 2.2715824 2.2764287 -9.642563 -1.146277 7.368561 3.409844 -6.473471 -3.1940744 4.286161 7.225006 3.9123516 11.526669 2.7051406 -4.604397 5.9251256 8.0532055 9.331682 2.3530087 7.2248316 2.3101878 3.9634695 3.359075 0.77317756 -1.8707916 4.181701 -4.3937445 1.443296 -8.436626 6.503842 -3.954659 -0.35061353 4.481748 8.850903 -8.337373 5.5775175 -4.020691 2.651315 -8.634746 5.768726 -4.6587343 -3.1273875 9.941122 -5.0930195 4.2266045 -15.348907 5.2818723 -10.072887 0.12947676 -3.962224 7.020109 5.735603 2.357843 1.9970487 -5.1892548 5.0714993 -3.4403663 6.420496 -5.106777 -9.218007 -11.550724 -5.1056952 -1.9478512 1.8370335 -5.5152287 0.96334946 6.6562276 -5.887977 -0.12450624 -5.395221 11.111959 9.714484 3.6876056 -0.10798247 3.3692484 3.6833036 -7.7649007 11.724152 0.4236151 -10.578063 -5.7184014 6.692811 -5.972638 -5.4046645 -4.7861624 1.3607339 5.0249844 12.343483 -2.7664444 9.142104 -2.6574628 -4.2355075 -2.2003415 -1.0717958 1.5368026 -0.2571355 13.174718 -0.022711888 4.7455144 7.657402 -5.0420003 -9.309692 9.25887 -3.4433298 5.565054 8.271896 7.4397264 0.009570792 -2.8610628 8.865862 8.14305 5.158587 1.7932985 5.1338625 -2.7470596 1.3955853 -0.692069 -0.009964123 2.7366037 2.7427447 1.1883246	Aspirin-triggered resolvin D6 is a member of the class of resolvins that is (5E,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 4 and 17 (the 4S,17R-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
5004	-1.9394686 3.7896707 -3.9863691 -2.9566312 0.18830705 -6.2081385 -2.7640424 2.026524 0.25441784 -0.11029811 6.7341104 -7.019503 1.5892913 9.904634 5.244241 0.13401778 5.237915 2.8586295 -10.712691 3.2359307 -1.6730353 -6.3191185 2.262661 -4.650832 3.11263 -2.258126 -0.019297209 8.349064 -2.2129774 -2.4919658 -1.2054967 -0.2868376 3.3496432 3.6176405 0.85065025 4.1316757 0.2648342 1.2855512 1.260923 -2.3890316 -0.08516614 0.4976824 -0.19565843 -7.381175 0.8561932 -1.9592388 7.9082484 -3.5876303 1.5186137 5.795449 5.6723228 1.4240599 2.3314352 4.4933205 -3.1181955 2.4952712 -6.6647406 -4.658853 -2.2447746 -1.4864682 -3.4111001 -0.89696395 -2.2764857 0.44572657 -2.7288468 -0.6486527 1.6825438 4.297195 -3.828911 7.0304174 4.1500425 -1.723901 0.228939 0.11159378 -1.985457 -5.7814393 -6.266669 9.220214 9.147602 9.168778 0.3271035 -4.8124833 -0.24642728 0.0075910464 -0.57820535 -1.2303904 -0.3335119 -4.0563045 8.07486 -3.488392 -0.93256193 -5.2722373 -1.2967721 1.0612679 1.2493093 3.362883 1.8022949 0.74008596 -5.6345987 0.47627038 0.07138765 -7.3826275 -8.734265 -2.2470026 6.911856 0.044069573 -1.6086227 -2.3504505 0.9951812 -2.7385588 -4.458511 -3.7701101 -2.1016455 -0.7570113 7.0308166 -3.1029015 1.8274558 -2.8655262 2.1019092 6.4294066 4.025778 0.20227936 -6.9042764 -2.5639145 7.706198 -4.3923016 4.6456504 3.8400393 -3.6773953 2.4719498 2.9826598 1.1889306 -7.9166775 -1.7565603 9.704709 5.8728633 -1.2733332 -3.295684 3.6790981 8.09789 -3.60051 -2.00713 -2.941717 4.248589 8.383581 -4.706194 -3.3110273 0.49189025 -6.857678 1.0882739 9.215338 -3.643579 -15.278117 3.828812 -2.9467967 1.81624 6.3614554 1.0780196 -3.8061173 -6.658431 -1.2569454 1.8167409 -1.9431068 -2.1237037 6.7321806 -4.484522 11.399283 4.154947 -1.9329197 -6.1661 -1.5585883 0.6256999 5.5993886 -2.78999 0.3629662 -1.4250528 3.679987 -0.9134577 -3.0209491 5.0720305 4.5661106 -2.94648 -8.021404 -4.074637 2.0759585 -2.9969792 -6.1981335 4.662265 -0.7251537 0.60887253 3.1260374 1.2336506 1.5866418 -0.4359135 -8.274037 -0.6799443 4.782005 -3.1613317 -1.332052 -1.1235145 1.1623049 -10.204023 2.4807854 3.3028202 0.22751397 0.68773055 -0.6869524 -3.0974767 5.8588285 0.78674084 -0.069332376 8.666306 0.2456601 0.66331077 3.0077822 -0.1131655 -0.88014424 4.1746917 -0.049579293 -3.455894 1.892582 -7.5285883 -3.2048812 -0.15835927 -5.964337 -2.2101722 5.9965787 -3.3414445 2.2679284 -5.7498555 5.220179 8.061103 2.7677617 -2.0901737 -3.960331 -0.25391373 -2.7184412 -0.19470643 1.5029219 -4.4159393 -0.9389727 -6.7469244 -6.064437 -0.35886183 1.8911277 -3.5316987 2.7463562 -0.7945091 -0.9582263 0.8942157 2.3181567 6.200669 2.2754986 0.6926526 -2.4598043 -1.2159882 2.5560844 -6.107977 1.5120898 -4.347693 0.36041304 -7.1368065 -6.085565 2.9898558 -4.8629227 0.7279843 2.3971426 1.7326219 1.1646962 3.9178817 3.8999424 -1.0868546 -0.09478748 10.372915 8.025415 -1.0218211 4.861582 4.1050158 2.6066191 -1.8761089 -10.329688 -7.4495616 -5.1185784 5.974978 6.405256 -6.3540263 2.8567226 -0.29803288 7.5924306 1.806702 -0.5997839 0.88318545 6.697018 -0.89692825 1.853543 -4.7991967 5.1657925 -1.7954254 3.1210701 5.29782	Quinalizarin is a tetrahydroxyanthraquinone having the four hydroxy groups at the 1-, 2-, 5- and 8-positions. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor.
31347	1.5247644 1.1404791 -1.6053311 0.77507615 -2.1970696 1.9935538 -0.7134724 -0.41327792 -1.9792048 0.69828534 1.5919311 0.20328209 0.49741733 1.0777237 -1.312496 0.46303782 2.1866841 1.1014594 -0.38870296 1.0602919 -1.2872058 0.6594915 -2.328297 0.23411375 -1.4773204 -0.18884593 -0.67155516 1.6156839 -0.6811918 -0.72353864 -0.47909623 0.32588878 0.426067 2.384407 1.8836054 -0.83095336 0.09175127 -0.20982292 0.46774447 -0.296764 -0.96989965 -0.2047764 2.8652651 0.39451444 -0.5545112 0.20945315 1.7723938 -1.6002781 -2.5642502 -1.6497729 2.8025484 0.25106388 0.38619485 0.5668729 -0.7831415 2.7244668 -1.0849943 1.0380065 -1.0879945 -0.27594227 1.8149426 -0.7200817 -0.9471313 2.7106218 -0.64028615 1.1865915 -0.1869748 0.65767944 0.55790395 0.48667008 -0.42495844 1.5379065 -0.3090547 -1.7310196 0.45427668 -0.910358 -0.56612265 3.1034677 2.8115354 1.8962219 -0.6409413 -1.1738663 0.6159885 3.6538372 0.23629878 -1.9447467 0.6407168 -1.4773071 4.9749904 -1.5727817 0.437548 -1.3712618 -1.9401693 1.5096672 -2.825715 3.0733035 0.28278887 -1.1338263 -1.1249307 1.2177038 0.6217772 -2.8159764 -2.5383623 -0.118728645 1.752205 0.52657306 -1.5208347 -0.99375206 -1.2364185 2.0953705 -1.2589921 0.075813904 1.0579132 -0.13747336 1.2049339 -0.033880606 -0.13495281 -0.8989527 1.2342181 1.8094906 -1.4171855 -0.39703226 -2.6968718 -1.1600178 2.2397165 -2.0495453 2.7481651 -0.2119596 1.5625296 2.5519617 0.92231673 -0.03017667 -3.8230505 1.8783516 3.1928341 -0.39588547 2.5094523 -0.98618245 -0.0019541099 1.4496524 0.46924597 0.67297804 0.9636831 1.7953396 0.93479335 0.88132715 -2.9913533 3.3252287 0.23950988 -0.27060694 -0.7609084 -0.06713906 -1.0732856 0.46630457 0.21172708 -1.6494243 0.33591652 -0.21240617 -0.66165316 -1.057945 0.86250716 0.059889346 -4.0132327 0.80764335 -1.8465542 -2.2406428 2.4640028 1.7286056 -0.78940064 -1.9667318 -1.3536017 -0.48158002 1.6669486 -0.98053396 -0.31841043 0.05462879 -0.25660887 0.8193847 -0.4652047 1.5787325 -0.25589532 1.1600411 -1.466832 0.24261187 0.6538352 0.28400916 -0.3847965 0.7987024 -0.34110153 0.010783389 2.1605968 1.7007171 2.3372698 -1.695614 -1.0967808 0.14501224 1.8053186 -0.007869922 0.38556567 1.1702621 1.4500363 -1.3207992 1.3648921 1.7192 1.5764331 1.6903188 0.74127805 -0.56383455 -0.09220186 2.5330026 0.59719634 0.39513636 0.5413896 0.86088645 3.0731783 0.24110739 0.01712235 -1.6073577 -1.2285514 1.9684191 2.032982 -2.9671714 0.16167003 -1.7642065 -1.0068705 -2.547294 0.20649987 -1.9936801 -0.13667043 1.1600907 -1.2826827 0.28938293 2.1169043 1.5454831 0.48937038 1.4007585 -2.039319 1.0525898 0.80429995 -1.3624543 -0.7947799 -3.3986442 -2.6303997 0.34876207 -3.130883 -0.70793474 1.9189001 0.9296042 -2.322966 -0.44884086 0.89998436 0.8927965 2.6663496 0.7230834 -1.0230212 1.508055 0.8866259 -1.878694 0.6514313 -1.6846013 -2.019399 1.5428617 -1.9436845 0.1868059 -1.8714327 -2.3898947 -0.09394254 -0.70906925 3.0112216 2.0264704 0.41780853 -0.4678285 -0.25526714 2.732569 1.7626344 -2.4255042 -0.7327244 0.19694626 -1.8064766 -2.6173973 -3.2676008 -2.9193957 -3.1707385 1.3921952 1.4856653 -2.6065483 -1.1734962 -0.51280916 1.1399039 1.692018 1.8754176 -0.6650523 2.0035322 0.73904365 0.09473109 -1.4278582 1.0605626 0.20510054 -0.39728206 0.9599798	Sulfolane is a member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285℃) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction. It has a role as a polar aprotic solvent. It is a sulfone and a member of tetrahydrothiophenes. It derives from a hydride of a tetrahydrothiophene.
560520	0.16577712 5.4224486 -0.38745457 -3.7391803 0.9096379 -7.501618 -4.7679186 1.9915614 -2.4248874 1.936658 6.705311 -6.1876473 1.4066658 2.902056 0.20731275 -1.5499194 -1.2764484 0.18723524 -6.512806 4.3618536 -4.817911 -3.3865669 -0.9148505 -4.7997904 -1.9657494 -0.90975636 -0.69919574 3.8410952 -2.4777274 -3.3716977 -0.96976125 -2.2749763 1.5135177 1.6550869 0.5192089 3.3210135 -0.58312726 3.4205585 1.5741775 2.9057398 -1.7969671 0.22988369 0.14498904 -1.4734856 -2.1153643 -1.4554572 3.5293853 -1.8746547 -2.5728378 1.7458692 5.4455247 -0.2165123 0.8823388 3.046845 0.68343353 -1.5186532 0.5911666 -3.0387545 -4.0325074 -0.27562284 -1.6606926 -0.97199506 0.7135025 2.1243913 -1.0378764 3.1883388 1.8710015 1.7841811 0.26751047 2.059288 -0.19751726 0.48158315 -0.9438735 1.763946 -2.3950431 -2.159161 -2.7338617 3.6353252 4.251383 3.8506658 -1.9336609 -4.449807 -0.7497381 0.62367576 1.9608623 -2.8520248 -0.009317279 0.7514063 4.026079 0.44663197 -1.0132952 -1.4311241 -0.6475356 1.9309077 -0.6812556 1.3418956 2.3690867 -1.6964773 -3.5014942 -0.040974602 -0.16312715 0.19239086 -2.6590362 -2.8562915 -0.2020663 -0.40486023 1.0925344 -4.857108 1.7736316 1.5399817 -4.1177416 -3.3397777 -3.9427304 0.05528663 2.3289268 -1.4497067 0.8083209 0.4536957 1.3971454 2.5062683 2.1087618 -0.49428368 -5.035099 -3.3650553 5.102944 -3.924491 4.5240483 4.924902 0.46568957 -0.068592824 3.2117877 -1.3808198 -4.5283947 3.5256875 1.9200253 1.7345147 -0.6516991 -3.7425077 4.504333 1.0736207 0.77990556 -0.13953832 -0.5657239 2.8851428 8.409047 -4.865515 -0.6391167 5.0560536 -3.2251034 1.3578742 4.830404 -2.3416526 -5.755367 -0.01334399 -0.35254234 1.589613 3.221558 2.137889 1.381719 -2.2577438 -3.7186446 0.119783156 -2.8167117 -2.3872275 2.9845474 -3.687971 8.453744 4.1021233 -4.534737 -2.5026586 1.6051666 2.3000557 3.2872882 -1.6138226 2.827756 -2.422651 8.797312 2.2920182 -5.089582 -2.698155 4.7271867 -0.4525749 -4.7646656 -1.381438 2.774603 1.922165 -5.6401424 2.070236 0.97972745 0.65854865 5.1252894 2.296022 0.16553393 -4.2078805 -5.426905 -0.4318251 2.3756268 0.35368687 -0.26601166 -1.1970875 -3.7863824 -5.3260236 2.0314386 2.4234428 1.4916159 0.07934598 2.0503218 -0.103009045 4.6207433 4.1789227 -1.6164156 3.232927 -0.00013066828 1.624246 1.4568965 0.6600493 -2.8558347 1.267961 0.9045562 -1.0804201 0.9851885 -3.1822782 -4.0884557 -0.6851459 -5.523126 0.2611727 5.517951 -2.5748155 -1.1801485 -1.5982037 1.2224355 7.4869056 -0.46662042 -2.2656384 0.66603744 1.6047187 -1.8260888 0.8172225 1.1602765 0.32515666 1.942305 -2.5164456 -1.3334756 0.0103710145 0.22600546 -2.9181333 2.458955 -0.3285087 -4.3384047 2.3451276 0.3577923 4.7922964 3.064611 -1.8057896 -4.214017 -0.50061125 3.189383 -4.6732354 1.0397617 -3.8623412 0.4941504 -3.0932434 -1.1271493 2.0141861 -1.3007284 -0.93448114 -0.19810311 2.1363757 2.584054 2.009033 0.24088971 -0.15801203 3.353927 5.308304 8.11483 -3.4267917 3.9177935 1.9116273 1.3866768 -0.57061523 -6.8425837 -4.484573 -4.4075575 4.4139333 4.8218412 -1.84508 3.3804803 -0.40823102 2.7625995 -1.3460131 6.1250653 1.7330384 4.3675733 -3.8023608 2.6014597 -2.731268 0.4019221 0.06553952 1.3202902 3.782632	Methyl 4-nitrophenylalaninate is a phenylalanine derivative that is methyl phenylalaninate substituted by a nitro group at position 4 on the benzene ring. It is an alpha-amino acid ester and a phenylalanine derivative. It derives from a 4-nitrophenylalanine.
71657865	2.2286024 4.8456626 -3.8669505 -5.9140186 -3.7518969 -2.865251 -3.0392177 3.8012576 -2.4862518 1.991648 6.4817147 -6.003415 3.1738186 8.1420765 2.2235003 -3.2956462 4.69914 -1.4091411 -9.375657 5.0526032 -4.9868445 -3.9073799 0.28896523 -7.7268486 -3.3576095 -2.3162796 1.534551 9.895878 -3.3353717 -5.871151 1.188705 -0.09332156 2.843431 8.494961 2.1053092 7.0108185 3.6885061 2.0307877 -1.7012762 1.9034016 -0.6470709 4.1489983 1.8173684 -6.4376497 -2.915709 -2.5796924 9.049953 -4.9225483 0.6904502 3.5453353 7.3111362 -0.2667989 3.7507796 3.62123 0.73074865 1.1012851 0.2997177 -5.6553726 -2.8812895 -1.7749659 -0.42721474 -3.1215634 1.6560044 5.3620596 -4.6257815 2.4130418 1.9985133 2.783585 0.07986319 1.930337 0.065445766 6.374571 -6.8269496 -0.6283184 -3.6077073 -0.56492126 -8.959637 3.6830616 8.646839 7.8573523 0.06899103 -1.6132467 1.7865834 3.8248403 0.17571847 -3.1517618 0.3560669 -0.74358416 9.812549 -2.7084684 -5.8312516 -4.8951836 -0.31123236 4.660728 -0.034985885 4.1879096 4.6286845 1.6618401 -3.6254165 1.7689629 0.0044707134 -6.7337823 -3.7710562 -1.8864446 2.3350906 -0.5660513 -2.9126987 -4.901802 0.77843463 4.649863 -3.6028903 -5.182996 -7.4660316 -2.9378877 0.7883223 -1.5201614 3.897332 2.8507457 -1.2423702 5.6460123 1.7471254 -2.5453424 -1.8334898 -1.5604104 4.504366 -8.855566 9.882288 5.1884627 0.15513737 4.412676 7.415078 -1.2681655 -10.652828 3.949256 4.712075 1.0495758 -1.4563301 -0.8705617 5.304246 6.2937355 -4.7441845 -1.4837003 -3.782203 2.7000291 9.891192 -12.103747 -3.3532445 4.597927 -7.01824 1.7912656 4.326663 -5.0034575 -10.895215 4.3027897 -0.25520632 -2.3429408 1.4513361 2.4208148 1.3415549 -8.763912 -1.5446556 -0.8869021 -6.605775 -3.12957 1.4005463 -3.8520892 9.468601 8.012526 -4.3265224 -3.0157077 -0.1828475 1.2655538 5.878355 0.9152226 2.2719228 -5.6856484 6.4273176 5.4753294 -4.817754 -1.0261866 7.9287953 -0.27387705 -3.2355888 0.054947942 2.8235717 0.56900823 -7.756538 4.890769 -2.3397515 1.9261655 7.2229595 0.17574601 1.0847731 -4.346294 -1.2176993 -4.0039926 1.325014 -2.106166 0.40606254 0.08691053 -0.29472294 -6.033245 2.095645 3.928581 -2.526656 1.764971 -0.1261371 -2.545311 6.0575476 3.105732 0.5053286 4.5859575 0.8530308 3.3635867 4.4300923 3.5859203 -3.7011762 5.307812 1.1937712 -0.029548496 3.4430358 -5.501791 -7.596264 -2.4726622 -8.935692 0.50939506 6.086959 -0.7587323 -0.4354579 -1.9332693 4.638939 11.084553 -0.99430233 -4.234987 0.007815238 1.3373915 -2.536557 1.3063565 1.5145124 -0.34869856 2.1004705 -1.9692024 -0.4957196 -0.6026357 -1.5441525 -1.680556 3.8460178 1.1409545 -5.9818196 1.94057 1.2172542 6.845131 6.257598 -0.94504917 -5.739218 0.054059103 2.4906766 -1.216174 2.584326 -4.443145 -0.8236173 -0.06674592 -5.714312 2.1951582 -4.3010025 -0.008938342 -0.2155553 1.2442616 0.68714094 2.707671 1.6031082 -2.3804533 2.3692615 6.3203573 8.153681 -8.737669 2.259438 6.430579 -0.30447334 -0.50588816 -8.786195 -4.182337 -6.373144 6.92019 3.8408475 -2.5304248 1.1792531 0.003224954 3.7006235 0.13561471 5.0078387 0.829635 7.766361 -7.177741 -0.60764676 -9.148727 -0.5199827 4.706292 -0.8136034 2.4188218	Isofetamid is an aromatic amide obtained by formal condensation of the carboxy group of 3-methylthiophene-2-carboxylic acid with the amino group of 2-amino-1-(4-isopropoxy-2-methylphenyl)-2-methylpropan-1-one. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic ether, an aromatic amide, a member of thiophenes, an aromatic ketone and an amide fungicide.
5519	-5.715138 10.776927 -2.168218 -5.0351634 5.262834 -7.843025 -12.649618 6.2737474 -10.006649 9.379137 5.855233 -7.4455485 3.2694192 6.8197727 7.505628 -4.9680176 -0.07672046 2.257804 -13.591468 7.0721774 -9.884722 0.25214472 -4.7668867 -11.143058 -2.644578 3.3730881 -4.2778153 7.5026617 -0.035527185 -10.601415 0.14326735 1.1975613 1.0233768 3.7562847 0.60396963 6.169955 4.821612 8.410069 1.0881152 -0.39369267 -5.6599402 -0.3989069 0.96905565 -3.4494312 -8.129842 -3.5130777 11.042445 -6.601003 -2.7162936 3.1097608 10.318783 -1.1850481 8.094234 5.0150037 -1.4256144 -5.504819 0.28605437 -7.550714 -9.894483 -1.3131231 -3.4075985 -1.8686666 3.634211 5.4297714 -2.460072 3.181106 -3.9821885 -2.9016185 -4.23829 5.2710347 -4.65656 4.410826 -7.0349946 1.242897 -4.7425075 3.699552 -3.2047012 6.699598 7.802361 8.921727 4.8065243 -0.95904976 5.9557967 0.69178516 -5.4969397 1.0720363 9.962465 -1.8115876 10.04383 -2.230912 -3.7893147 -8.0616455 0.024061922 -1.6236475 -0.5079563 1.2990589 -3.9435096 0.5154966 -4.638064 -0.27055484 -6.2537813 -3.7488112 -6.0918417 -4.408019 3.2358596 1.3185158 4.505164 -4.843406 0.87059325 6.3463798 -4.568965 -7.6090198 -12.366984 -8.425705 7.694584 -5.160593 6.4389043 8.364193 0.10882267 9.213057 5.5670485 -2.8906667 -10.897213 0.36085448 15.296828 -13.371141 12.612728 7.807887 4.564579 3.8010607 14.60896 -1.47701 -12.234705 6.849328 11.763637 4.984718 -3.7540884 -11.6606045 4.3655033 5.2473598 -5.1996408 3.2376914 0.95732576 6.030552 12.083781 -12.550018 0.24362393 2.4840884 -14.367915 3.8942919 17.04017 -10.020443 -18.635574 3.627664 -4.4496098 -5.5066895 5.883866 -0.6054825 7.2243094 -13.12142 -1.0974662 -2.063003 -12.558045 -3.1722026 7.364267 -4.878273 17.547497 7.118762 -0.5831072 -0.43970883 -0.066745505 -8.265932 12.178272 0.09651913 6.9846206 -10.423784 6.64299 -1.888356 -14.011937 -3.1550858 13.143873 -0.24802323 -4.6081862 -2.3345158 10.403827 1.7998575 -9.254349 9.114571 -5.806697 -1.530193 15.738892 -2.3365028 -5.829488 -4.0470815 -5.4717536 -5.847548 -0.391423 0.7010297 -0.7045681 -0.8510365 5.2687 -15.864269 2.995046 4.390557 1.7638952 2.6998603 3.1131601 -1.8450266 8.775996 6.168559 -0.91367906 15.446329 10.965284 6.8510036 8.1605 5.7234545 -6.0535297 8.145553 -1.5942111 -5.193727 2.9857972 -19.566757 -9.35295 -2.9229672 -13.11094 0.8376363 11.93047 -4.7973337 4.5469584 -7.1595097 -0.7453405 12.947931 2.1536448 -5.5465007 0.0799324 5.3536835 -3.6915953 -0.41606882 4.028303 2.8556247 0.17013317 -7.796202 -6.4393096 0.02380326 0.07925498 -4.462454 7.087682 -1.6967816 -8.973721 3.898076 5.8767433 5.9364862 10.070699 -2.464371 -7.5993834 -0.94402206 7.183733 -10.42708 -1.7803308 -9.367297 -0.7994555 -3.5164425 -7.2641873 7.24808 -5.315351 -0.36323243 -3.8699055 1.9735675 2.848467 9.2355175 0.03285281 0.16746597 7.6539884 9.559004 21.3071 -8.620984 3.4558437 4.1780047 -1.2089593 -3.2350602 -7.7272453 -11.890387 -6.1984506 8.887302 6.1239862 -2.096769 11.3334 -4.544846 3.6783254 -5.20456 4.886566 4.48345 5.5613537 -4.456264 5.127867 -6.7104254 3.9999447 7.4477196 2.613222 3.6853013	N,N,N',N'-tetrakis(2-pyridylmethyl)ethylenediamine is an N-substituted diamine that is ethylenediamine in which the four amino hydrogens are replaced by 2-pyridylmethyl groups. It has a role as a chelator and an apoptosis inducer. It is a member of pyridines, a tertiary amino compound and a N-substituted diamine. It derives from an ethylenediamine.
9828626	15.610696 11.050128 0.73181117 -12.016344 -11.093385 -6.3798676 -16.297747 1.2195048 -12.389823 15.047235 29.176384 -12.506871 13.816666 17.711334 9.456178 -11.362831 18.357716 -0.6896094 -18.625748 6.17225 -0.5758542 -12.47214 -8.0545025 -10.105112 -15.066035 1.8856575 13.35542 30.658432 -5.016692 -16.697168 -1.6289772 3.7244987 -5.066223 7.50152 24.815346 7.3886223 7.629903 -0.66721183 2.7724876 1.3603666 2.5474062 0.6495244 10.766419 -8.788846 0.109187394 7.612294 0.5793186 -6.136299 -0.97615 -4.793308 14.19339 -0.9444388 -1.3390977 4.5382 -1.3031896 4.9475155 -5.963002 6.250548 1.999706 -3.926365 10.19885 -2.0203373 -5.999543 14.0379505 -3.8808048 4.51362 3.9064493 5.5556192 7.475561 -14.567082 11.439399 -1.3867607 -19.273376 -5.753064 -3.5622888 -4.7038655 -12.666735 16.755657 12.088502 11.324638 -6.8519917 -0.9879029 -0.7675497 18.655325 1.4737444 -4.132765 -10.612709 -12.141177 17.366224 -7.3297825 2.3050992 -1.3030249 7.356245 4.987425 -2.5724013 6.4838123 0.06431913 0.5041493 -9.0463505 1.2210697 8.468142 -16.589008 -9.351397 -0.5152449 -0.979403 10.101142 -6.0077806 -7.3995633 3.323399 5.656425 -5.7393785 7.3023143 -15.428129 -14.766344 4.1645503 -9.585788 -7.2280707 8.407537 8.070681 19.589756 10.871966 -1.7458718 14.954647 -0.012423232 12.369418 -22.622416 14.866432 6.318441 -3.5907996 13.209061 2.5110838 -2.2688441 -19.59909 5.720605 11.923197 -1.3476162 0.22536431 -1.8887284 22.239943 18.233742 -2.8199692 0.99041057 1.635002 8.651833 6.7458596 -28.412905 -14.144745 10.407063 -5.7424235 -7.939699 -13.223003 -2.8266776 -16.29595 8.651859 11.409464 -11.480186 -5.777152 11.28408 15.81992 -10.689496 -9.638577 12.595524 -1.0131559 -8.549496 1.6886563 4.079605 4.010542 17.403313 -7.538444 -2.4638684 -0.87633973 18.490215 -3.1262126 9.524175 -8.903618 0.86629725 6.3082895 8.993525 -2.6682732 1.0551909 3.5213032 -0.12830669 -16.051289 -3.595226 0.7776333 -1.0300493 -17.271854 4.661347 -6.1890187 0.4604193 9.62892 12.666378 10.178713 -8.954015 12.153949 8.273987 16.909023 -10.336752 9.892028 7.8731565 11.044227 5.071617 2.2281513 6.9818087 -4.0501637 -1.4451249 8.20205 -10.949687 10.35032 -3.4736261 -1.4473553 6.9790697 7.424711 -4.840106 10.714785 -5.6551948 5.428828 -9.543903 1.7230656 4.4118967 7.064169 6.7638664 -12.691882 -0.16833863 -7.5779104 4.4702616 -0.42325282 0.63811904 3.011466 8.661493 -0.08758165 7.447921 4.8306565 -10.040566 2.6495178 -5.92673 -4.121064 -10.119144 -6.9231653 -18.72387 -8.2363615 0.46711206 -5.0242205 -4.6227865 -7.3910294 9.068553 -3.721034 6.6632156 -7.808503 5.706717 2.6372335 6.223534 2.310531 0.36272925 -0.15370288 -2.1897483 10.18107 0.57895744 -2.1880686 -9.509504 -4.4335747 -5.1779785 -14.145848 -1.2280381 -11.009717 8.1838 12.279258 3.16785 8.555207 -1.9207388 -4.2135286 -6.713389 1.126182 11.739211 -7.6699476 2.3646996 -0.73904264 13.294905 2.604523 -5.6094794 -21.13892 14.118242 -5.808277 1.2415419 1.6592704 1.3883741 -5.7842655 2.5194044 10.07566 13.514192 5.999259 5.718315 4.4069424 5.119933 -6.8676076 -9.521435 -0.47223836 5.05748 2.6673777 6.177921	9-cis-beta-carotene is a carotenoid having the structure of beta-carotene but with a cis double bond at the 9,10-position. It has a role as a biological pigment.
70697926	7.846796 4.3726482 0.31830415 -3.896962 -7.6750855 -5.908336 -5.75388 -3.1494334 4.912217 10.642759 12.484979 -10.399023 -3.5821924 15.857004 4.962473 0.9623383 19.41093 -4.4799395 -10.849394 8.39327 -4.0558095 -16.65613 -10.981368 1.2664154 -11.14214 3.3245192 -0.9407287 18.430706 -1.1785842 -10.847029 3.2845902 2.2245471 -2.9763474 9.080536 14.37666 0.18244323 -2.9759228 8.66455 -5.6563654 1.7218022 -9.103681 7.8391185 21.485537 -4.7231965 -2.6769304 -2.2282367 0.6596018 -0.7897805 -4.7378473 5.013258 9.393637 -9.5313015 5.25351 1.5985141 2.5639672 14.505952 0.040490024 12.269148 -1.7247552 -1.4735351 11.5605545 -11.105412 -5.1247773 20.057852 -7.9256535 -5.6746283 2.9758217 4.5755463 3.0506272 -4.206292 -7.875617 0.5615921 -11.667588 -3.0913932 6.6852574 -6.3629217 -0.33386627 15.425359 4.768427 8.467045 -5.283735 -4.287386 -2.1499588 11.947332 5.59613 -7.717109 2.0477207 -6.734928 14.0449705 -2.5071657 6.1561303 -1.3902342 -6.1538463 5.797328 -0.23874883 8.7917185 -0.45019907 4.649426 -9.857326 -4.839958 1.6805786 -14.813829 -7.4552655 1.8793348 5.765104 8.603661 -9.563408 -15.252827 -4.9988384 13.023576 -10.5706215 7.9924893 3.023583 -1.2425783 10.877975 -6.797327 0.6577329 -2.8022022 7.959321 11.00147 4.4342194 6.5764875 -5.369125 -3.5010216 14.243448 -15.519497 12.219342 3.8158731 -3.8768663 10.906684 0.3422172 2.9464061 -15.281145 4.1331015 12.687232 7.2908354 3.6362572 3.9522688 16.393162 10.579227 -9.515866 0.41741112 2.310276 5.930555 3.7939377 -11.898102 -10.902214 6.6329556 -3.90512 0.4704033 -8.519937 -2.391264 -9.4058075 4.6923122 9.196363 -0.34532195 6.3786736 7.476485 12.38676 -5.7486463 -7.2745113 2.264112 -7.7963166 -3.9204385 -16.778105 0.51974976 14.434326 4.0493894 -9.927023 -4.793566 4.783174 9.144446 0.2811361 1.6089507 -3.1367548 -3.286104 0.2147739 10.711284 -3.6014986 2.2329175 -6.413498 5.4053636 -11.060945 0.33087438 8.604624 0.34390518 -10.747472 3.291676 2.7084272 1.8224783 12.397968 6.300398 7.3651915 -10.581148 6.106337 1.0894604 12.416348 -2.5809731 3.4535103 3.6109805 2.3712683 5.464859 7.272478 12.973332 4.7013474 5.998939 10.315794 -0.62036306 4.9765377 9.053421 1.2607807 -1.9103986 -10.941609 -9.723712 6.2152104 2.1500378 -0.8635721 -4.2557297 3.5594406 5.536366 8.254402 -5.830535 -8.293127 -0.7138136 -0.586596 -13.675794 -3.699338 5.564335 2.2673423 10.541443 -1.038939 2.4026632 4.108081 -7.240501 3.303147 5.3682456 4.451733 -0.40861097 -5.435103 -15.6312895 -6.217353 1.6500632 -7.9176803 3.0667984 -9.829992 -4.8913946 -1.263735 9.3120775 -6.428611 -8.2238245 1.8688928 2.3423471 -3.9136078 0.055336796 1.7808423 13.054465 5.942126 -6.179638 4.3301687 -1.2822548 -12.339603 1.5791066 -8.349954 0.14514089 -4.891793 -8.071274 4.0149364 -1.1941 7.4518557 -5.842806 0.77424407 -0.68430674 -4.097736 17.045794 9.275737 -1.2549901 -4.6295295 3.180772 -4.0236797 -8.189358 -16.334068 -3.6934168 -1.3081098 0.35898268 -0.5964919 -7.6749196 -14.07063 0.93219334 13.024498 4.772096 10.60761 -3.1087143 19.717836 5.461276 -7.2545805 -18.197454 0.40152466 -5.609531 5.1191983 11.161027	Pisonolic acid is a pentacyclic triterpenoid that is the 23-monomethyl ester of gypsogenic acid. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a hydroxy carboxylic acid, a pentacyclic triterpenoid and a carboxylic ester. It derives from a gypsogenic acid. It derives from a hydride of an oleanane.
53318662	3.3414726 7.2877088 -4.4678493 -5.0858893 -8.70088 -9.537016 -4.9368305 -0.117680654 1.8652472 8.975238 4.9655404 -10.657918 -2.3564396 13.04883 0.6459006 0.4998514 10.5826025 -3.6192014 -14.696656 6.0934086 -8.4438505 -14.324618 -9.75378 -4.3503776 -9.634946 2.5622442 2.5901356 17.89882 -1.5093807 -7.6606317 1.0448 -0.3960906 -2.1208713 8.484553 13.354955 2.531833 -3.8450282 5.625704 -6.955561 2.8943346 -5.4606476 1.6491393 9.447071 -4.1049266 -4.719037 -5.22557 2.5720441 -0.46282524 -2.219877 8.618713 8.837514 -3.1568308 5.820276 1.5978479 4.906665 6.249869 0.12630823 5.871559 -0.59037185 -0.855407 4.0938983 -8.660239 -3.4522285 12.889919 -4.8772693 0.031941533 6.744682 8.642391 2.8986254 -3.3299758 -2.5307257 5.9965577 -10.352252 -1.6170352 3.2106345 -7.572612 -7.957919 12.073893 5.540935 8.532034 -6.351544 -3.1236994 -1.1821824 9.349849 4.2667527 -7.7065797 4.3105783 -3.7367601 14.911553 -6.3114405 1.8004283 -0.9833963 -1.9151826 2.5978522 -4.5284843 6.6117487 1.5064834 2.8046176 -4.3951397 -2.0011444 3.3530612 -9.957837 -12.409105 -1.1038008 6.7256126 3.7644408 -8.881597 -5.7053924 -4.9589033 7.963298 -9.064549 -0.31083575 -0.36825162 -1.1185199 7.303442 -6.772662 0.030540392 0.43649453 7.861383 10.452858 4.3443084 2.6468565 -5.5976133 -3.271157 6.7609468 -13.5395775 13.298999 7.1265945 -7.0511923 7.2851005 7.7868814 1.2091334 -12.678152 3.2575402 14.736698 2.585477 4.8937044 4.677432 13.709765 9.9288845 -8.249484 -0.50927234 -2.0246828 6.9555836 5.8435373 -9.352559 -7.6054187 6.13213 -7.7979064 -0.21762379 -1.9662428 -3.083598 -14.22817 5.0703106 4.7253304 -4.276878 9.809178 6.599771 7.6184907 -6.428651 -8.879205 5.2005024 -4.6869593 -7.0728784 -8.660547 -3.5340636 12.789627 5.0750456 -7.6201077 -3.8130019 -1.6233035 8.182625 2.1512384 2.3173277 -5.007939 -5.2021804 5.2809505 10.9693165 -4.890187 -0.4603624 -0.28904697 3.6067488 -10.763557 -1.4899608 5.9645295 -0.5369814 -5.7304106 2.3312192 5.121789 4.6985564 7.4700503 10.195509 6.120169 -6.4127965 1.2301795 0.8419528 9.635694 1.7718539 2.6722836 3.6088004 0.25551286 -2.687268 6.3772397 11.006328 2.8550925 3.9396863 5.0113993 -2.2009022 4.991662 5.581955 2.0833657 0.56282234 -4.563503 -6.5280647 2.4055264 3.5210896 -0.55641896 -3.0214283 2.1658053 0.35288042 2.2845078 -5.06569 -4.8647614 4.293136 -6.1758857 -6.8023195 -4.244195 2.844207 -2.3173685 5.0144296 2.7061298 2.2598648 3.303863 -4.1777167 3.0109873 1.9534605 5.5320044 -1.0392127 -1.4158306 -9.957488 -7.020318 -1.1774971 -5.4005103 1.5192611 -2.5123715 -2.3764727 -1.2114624 3.2271276 -3.018976 -7.008144 7.17339 3.0102882 -5.7732186 5.112043 0.07243779 6.7519636 8.088088 -5.282533 1.0373132 3.8255596 -5.9453173 -2.9914823 -5.1599946 0.39156073 -5.1407137 0.14251828 5.324613 -1.5067172 5.927977 -2.7825384 -1.3170071 -3.7238855 -2.4190843 9.070429 8.99437 0.11984901 -0.798328 0.48020792 -1.1246758 -7.253215 -14.409215 -3.5555353 -0.30204186 3.375498 4.028719 -8.767195 -10.608791 -2.06839 13.41793 4.4396377 4.7987156 -2.3144975 16.49234 -1.1012001 -5.772525 -16.561668 2.7000437 -3.496476 3.3752394 8.861613	Zhankuic acid C is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by hydroxy groups at positions 3 and 12, a methyl group at position 4 and oxo groups at positions 7 and 11 (the 3alpha,4alpha,5alpha,12alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an 11-oxo steroid, a 7-oxo steroid, a steroid acid, a 3alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a monocarboxylic acid and a secondary alpha-hydroxy ketone.
5360515	5.9552364 7.083327 -2.3181086 -2.2547803 -2.991068 -5.259659 -7.9079976 0.2747571 0.33006734 5.1303606 6.7655044 -5.632079 -0.66409886 11.381073 1.8942864 1.09975 11.692853 1.5719259 -7.216935 6.1726813 -4.4688225 -4.5423503 -7.9214454 -3.289046 -3.6336176 0.44033882 0.28463656 13.688856 -2.7194216 -2.3484063 2.3957317 -0.93774575 1.5786446 5.8126707 6.221661 -0.3386017 1.8100313 4.7651815 -4.081043 -1.5641422 -5.9356837 1.247761 9.591944 -2.8083591 1.2536272 -3.7253363 5.0876145 -5.0779533 -1.8683933 2.8538342 5.0891514 -3.116313 2.7815037 0.24320987 -2.537993 6.838199 -4.219809 2.4082892 -2.7884963 -0.83222616 3.3451467 -4.79154 -4.817819 9.480622 -0.057159543 -3.6222951 0.58870214 3.0788407 0.91749555 0.57733047 -2.2746425 -0.2785299 0.13841537 -0.8190738 4.808352 -4.1307077 -1.3133028 13.097133 7.6752863 7.1297317 -1.2334408 -3.8075075 0.24697255 5.757552 1.7541493 -7.077224 2.0527365 -4.4977612 13.93359 -7.2931585 3.210594 -2.4731414 -4.1924386 0.53637147 -3.4016268 5.9703536 -4.2506967 1.1968747 -5.0003896 0.32185775 0.28925213 -9.340353 -9.428498 0.23727322 6.961971 4.2645674 -3.0726905 -6.593239 -3.8664553 5.309971 -4.13419 0.6118367 2.7031047 -1.4026641 11.672032 -5.8627505 -0.7801497 -1.2357734 4.4739785 7.253521 1.1370518 2.6052537 -5.7821884 -0.89089763 9.083929 -9.628053 8.080108 4.402337 -2.0422952 7.3488736 2.434053 1.3156558 -10.918008 2.7610183 11.175505 4.1598153 4.1217446 2.6783986 4.9442945 7.280385 -3.464932 -1.3313833 1.5479907 4.2048545 1.9239807 -3.3819294 -6.0159297 5.8014674 -4.1510615 0.9427611 1.2075472 -1.5189127 -8.007457 1.7484695 -0.7317457 -0.13597614 5.30024 2.6212735 2.917398 -4.4941783 -5.571158 -0.03599786 -7.2760754 -4.2844596 -3.7688258 -3.8915293 11.886451 3.5783792 -4.1559944 -4.6232696 -2.7593033 2.026848 4.562818 -2.4734933 -2.0097253 -0.38273093 -1.0624381 4.606748 -4.0812464 5.6463327 0.6791154 1.4384637 -8.397333 -0.88654697 5.3250203 -2.3245156 -1.5931354 1.9121671 -0.48456457 2.8754609 5.9508967 1.2636622 2.9376915 -2.1788154 -2.336404 2.1136618 5.9983716 -2.3818214 1.2029774 3.3240972 5.2402644 -3.6839278 3.5410028 5.177887 5.389131 4.389716 2.8057883 -2.0551028 1.9850037 5.124424 1.0339713 0.02171041 -1.1934954 -4.2636333 3.4545681 1.1394612 1.4272003 -3.675867 -3.001695 0.8032658 6.482067 -8.228409 -3.9029043 -1.7809424 -3.0467718 -6.761643 0.41206962 -2.7840617 0.9189741 0.210433 2.2807543 0.12710173 5.6345773 -0.22559118 -0.085478686 2.8827038 -0.07279398 2.6648986 -1.7681915 -5.790092 -2.934649 -7.85673 -8.295585 1.4770608 -3.276733 -2.6821194 1.0876471 3.9868145 -3.3675272 -2.7024374 4.755954 5.028913 2.8036604 1.4489517 -2.3809273 2.8215313 4.681509 -6.418523 0.53935534 -3.0507882 -4.771548 -1.6273906 -4.4702654 1.0507164 -8.443001 -4.524628 -0.14241308 -1.8239188 4.358009 3.0613353 1.440947 -2.6695201 -3.2854407 9.493137 8.840168 -3.0001602 -0.5373375 1.1111844 -4.9526167 -4.761713 -13.17416 -5.663079 -5.9982276 3.8567715 2.7613044 -8.112317 -5.682657 -0.706521 9.100195 2.5178165 0.60678875 -2.2731533 13.110091 0.46310374 -0.6702006 -9.914078 3.2643173 -4.5180073 1.8693204 7.0929	Naltrexone is an organic heteropentacyclic compound that is naloxone substituted in which the allyl group attached to the nitrogen is replaced by a cyclopropylmethyl group. A mu-opioid receptor antagonist, it is used to treat alcohol dependence. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant, an environmental contaminant, a xenobiotic and an antidote to opioid poisoning. It is an organic heteropentacyclic compound, a morphinane-like compound and a member of cyclopropanes. It is a conjugate base of a naltrexone(1+).
11813941	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824719 -6.486122 -11.610266 6.0927653 6.2101192 -3.7564156 6.811029 -12.336334 -29.572002 14.314035 -7.3989763 -20.366785 -15.047812 -6.9445653 -10.333954 2.3519666 4.6397567 8.083134 1.7963483 -8.537881 3.5201423 -3.1664488 4.0995336 11.654039 20.687265 1.2367092 -7.1271267 13.269583 4.091503 0.8342877 -13.337427 6.024906 -2.0362947 1.4981009 -4.4986415 -0.004717365 -1.0769062 9.974668 -1.8856939 27.35718 9.783368 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.751749 13.490626 -4.5840907 -3.7552876 6.670477 -9.294312 2.6850896 6.658256 -8.997618 0.89066756 6.9024305 4.955562 -0.9974687 -9.1459675 1.5526876 6.1811037 -14.957155 4.7476964 -0.79038644 -8.881933 -22.732826 13.487685 -0.31028906 2.82367 -13.293353 -9.887864 -8.037346 4.248758 7.9410944 -3.8129115 11.709257 3.6441555 11.226466 -3.7008882 -1.9309232 0.49266806 -0.3122953 6.4427857 -2.9663703 -5.651946 11.8098545 3.638749 -0.53201485 -4.781621 12.958441 -0.95787597 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159353 3.939273 -2.3972685 18.635489 -12.817227 -5.1573186 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289059 -4.9064927 9.729334 -24.354025 21.824532 11.183571 -15.604641 11.257681 0.54571223 7.1940475 -17.730225 22.747013 26.900904 5.0258827 5.823395 -4.6629076 22.806746 17.912113 -10.264705 -0.6671397 4.7250714 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686739 2.357654 10.4593525 5.33724 -13.343934 6.094295 1.1107395 6.141402 24.185478 13.328827 26.62755 -5.800734 -24.88982 0.7342708 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.674989 -15.675987 0.2712825 10.221562 14.771436 11.504003 -2.3691034 -4.4036617 -0.15077205 18.951862 18.426796 -4.70821 -3.5937338 -13.192572 2.7359288 -12.779518 1.0429626 1.383408 -4.3403487 3.0244102 -10.050365 5.0189414 -0.65269923 9.544186 6.772223 3.7284 8.288073 0.8703672 9.529584 3.0175486 1.7790236 3.1550965 3.2426012 0.3147775 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.606561 0.89843655 -0.24386126 10.032388 2.6191208 -3.2796803 -8.916223 -4.641253 -6.2198734 11.32622 -3.8611224 -0.17291829 6.806307 -7.0902934 -2.4803095 0.62697023 -2.4734063 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40473992 -4.2765675 10.449598 2.8601084 2.405508 -8.785033 -4.2295365 -2.2563267 5.1177063 4.6394486 -8.071118 7.3378763 7.558364 10.061699 0.7078283 -18.551647 -7.8686614 4.46424 -8.240436 -9.28871 2.9734 -2.1146424 2.4004793 -5.0265994 9.004823 8.400123 14.218525 -3.7329233 1.51759 0.63512284 2.4410276 2.2608433 19.47732 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350577 -2.4357896 3.9907255 0.69037354 13.142958 -12.096896 -7.104081 -4.1059217 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556313 5.5166593	Beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino trisaccharide consisting of beta-D-mannose, beta-D-2-acetamido-2-deoxyglucose and alpha-D-2-acetamido-2-deoxyglucose residues joined by sequential (1->4)-linkages. It is an amino sugar and a trisaccharide derivative.
53356700	-3.9163656 4.9137263 3.2908611 -0.80601215 -1.6498572 -21.470152 4.0038023 -0.91179997 13.048623 7.32539 -1.2914572 -3.9233446 -11.579695 10.320044 6.5685916 -0.6524167 11.847219 -10.0335655 -29.61501 11.679504 -9.356345 -20.74584 -10.417277 -6.6856728 -11.586123 3.252065 2.6615047 10.381325 0.8701283 -8.02551 2.7566388 -1.6577778 2.9655724 12.384633 20.994678 1.0130258 -4.081442 11.913059 -0.3256784 2.3817723 -12.473308 3.6979337 -1.972461 -1.1283752 -4.0620074 -1.9841388 0.39617425 5.506325 -0.22811992 25.102072 8.279702 -2.8839355 13.847184 -0.94022644 18.922035 4.729234 -5.21762 11.922883 -3.8685677 -1.6881311 6.6315956 -9.906374 2.554955 8.4943 -6.45718 -1.0433452 6.259183 6.939407 0.11102761 -9.229468 -0.52944654 5.5606613 -16.28018 7.34613 0.9491658 -7.85122 -20.902567 12.476319 1.3991501 4.145444 -13.975414 -6.171849 -4.9233418 5.4652905 7.1790543 -4.104088 9.694319 1.6443199 9.701013 -4.20154 -3.3401546 -0.41238886 0.041691974 4.939756 -3.1729417 -2.2306323 9.168993 5.203197 3.5077665 -3.9134114 11.492772 -2.2377725 -13.062187 0.310114 12.719639 5.1474123 -3.9734657 1.8878644 1.4968421 8.058708 -11.690966 5.9675684 1.3763499 -3.6674063 14.377964 -10.584579 -3.2044165 6.8459444 11.201803 8.302418 9.368972 3.787455 -10.091625 -5.4863315 6.177691 -23.728624 20.65337 9.401866 -15.941822 11.981392 0.570829 2.5763116 -16.152771 19.463919 23.73344 4.5929923 4.771096 -2.8951445 18.097584 16.018682 -11.208339 -1.5764565 3.4266326 4.9670258 23.740162 -9.004191 -9.975412 18.485561 -16.148499 2.098941 8.994663 2.176058 -11.988449 7.4438787 -1.7255923 4.701574 19.454075 9.970299 22.91594 -7.3764796 -20.188019 4.089162 -10.242994 -1.0271832 3.909168 -1.3395982 32.250675 12.370185 -13.9950285 -2.105823 11.453317 16.593203 6.58667 1.0013117 -3.1753862 -1.1580907 13.438442 15.819724 -5.477932 -1.7182004 -10.109952 0.20558926 -12.292759 0.442675 0.39180714 -6.0298867 0.843817 -6.651846 3.0536284 -0.012648299 8.0072155 6.84625 4.497092 6.7050858 4.817094 7.9289393 2.1129026 -0.14801803 3.0356343 2.8732579 0.5709852 -2.0793884 7.4021425 16.100819 2.9866621 0.0986657 -3.0369618 1.0714746 0.5668205 7.5483956 4.507613 -2.8429315 -8.24469 -3.7738647 -5.723463 10.32891 -2.143663 1.3013284 4.2425647 -5.465666 -1.2834322 -2.2777102 -0.13736713 10.069762 -7.0694685 -12.452688 -11.187456 4.5880146 6.0910616 4.0267587 1.6439154 3.8551593 2.8048952 1.9909261 -4.0904274 1.3020447 11.828753 -1.3283224 -15.24992 -8.841405 -4.472771 0.058497533 -2.0382533 -2.8375204 10.389507 4.351216 3.217843 -8.331446 -3.8687463 -5.5430455 5.8382072 6.437622 -6.983185 9.9725275 5.2554507 9.198403 1.0553575 -16.058758 -6.2406716 7.3522034 -9.738814 -2.7945988 0.21919 -2.6208334 2.111524 -3.0383086 8.530878 5.1230454 13.047289 -0.83005357 1.3641539 -2.805916 1.671939 1.4123517 16.811691 12.156969 -5.1526084 -6.1350737 6.1873093 6.7045445 -4.03831 -3.4113753 0.6558158 1.6922507 10.30281 -9.940981 -8.387116 -6.5444684 15.876189 5.659688 6.451086 -7.8594613 21.274277 -4.384874 1.347164 -19.21541 -2.229441 -2.2227376 8.781634 3.6730268	2-O-demethyl-beta-anthrosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose is a linear amino tetrasaccharide comprising 2-O-demethyl-beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages.
12665	1.7948251 2.398886 -1.961987 0.7131083 -1.9671265 1.3510798 -1.4937361 0.22776245 -1.7263117 0.42894313 0.92101824 -1.5229286 -0.0913724 2.3567905 -1.8746021 1.2676973 2.4337146 1.4229012 -0.095172375 1.0572683 -2.3265247 0.6446636 -2.0119026 -0.37116733 -1.255306 0.49662197 -0.2054947 2.2809641 -0.1469852 0.16359815 0.42680058 0.36086714 1.2489375 1.7209883 2.496431 -0.6489444 -0.23106444 -1.2679263 -0.35963964 -0.26299065 -1.213992 -0.01124683 1.1670008 -0.41858563 -0.2659941 -0.08017573 0.93220186 -0.82412785 -1.4710898 -0.30518156 1.1282789 -0.10052246 -0.31078875 0.34676933 -0.7180777 1.4067268 0.5729312 0.38615555 -1.7111467 0.33279133 0.9682833 -0.28036454 -0.7598235 0.89520836 0.21438149 0.7664958 0.4023359 2.6655684 0.47589847 -1.1864649 -0.13366431 1.6129928 0.09590547 -2.1237168 1.9967747 -1.8072655 -0.13110541 3.2605586 2.558267 1.653485 -1.2864459 -2.222116 -0.4311964 2.9105136 1.7099825 -1.8428428 0.8115835 -1.200608 5.4281607 -2.7756958 0.5832567 -0.88960534 -1.3887088 1.1826916 -2.444456 3.443943 -1.4255391 -1.2961235 -1.291054 0.33125114 0.033745468 -3.4520195 -3.0329194 -1.0663457 2.5888283 -0.085570626 -1.3955256 -1.1022556 -1.7151239 2.517982 -1.3625399 -0.7352688 0.59222347 0.6387671 2.566492 -1.5599245 -0.28610182 -1.117156 2.1379273 1.9873031 -0.5703126 0.32254037 -3.044083 -1.663882 2.658675 -2.1887064 3.6050546 1.0904856 0.926444 3.2543187 1.6547607 0.73695064 -4.0271215 2.1616216 3.8875582 0.5995688 2.614164 0.6407183 0.95873696 2.8340847 0.17061338 -1.069901 0.77050316 3.6526477 -0.060948864 0.41334856 -1.6611096 2.6938157 0.15046763 0.11523374 -1.6671627 0.29843673 -2.7638538 -0.63042897 -0.23223507 -2.2798963 2.1955967 -0.12772667 0.6663585 -1.5019209 -0.68689066 0.54848754 -4.813526 -1.210868 -1.2298795 -2.4900818 1.9927328 0.9850352 -0.024887472 -1.5207365 -2.6663256 -0.031509638 1.1800497 -1.2885501 -0.17684302 -0.5856328 -1.9763058 1.7359856 -0.3728983 1.4334923 1.102677 0.3405978 -1.6976618 0.44289643 2.5006785 -1.2913944 0.7319115 0.6456735 -0.45919827 0.45297998 2.391372 2.3129287 3.0445158 -1.7142495 -2.5951884 0.76258343 1.1781633 -0.67185247 -0.8153357 0.3465701 1.4726213 -1.3745302 1.691515 2.1575553 1.228798 2.4754322 0.7093381 -0.52744526 -0.7695486 2.4092405 1.2098931 -0.0543619 0.35797438 0.54454273 3.131787 -0.28645793 0.4974594 -2.9581652 -1.8289825 1.0820336 2.4728484 -2.1211374 -1.2291394 -1.9961586 -0.7754402 -1.6104493 0.46566135 -1.9047986 -1.2615819 -0.4551022 -2.3978317 -1.1456585 1.6144626 0.031342838 0.46810636 1.0301915 0.32910347 0.6153189 1.5132658 -1.53511 -0.8192384 -3.4500966 -2.8664992 0.7783299 -2.0066285 -0.73887986 2.3773806 1.4118761 -0.54937625 0.3120475 2.3352296 1.2264085 1.2156382 0.61979705 -1.8988955 1.8182911 2.1718287 -2.709646 0.6294046 -1.4738533 -3.1097298 0.47451037 -2.1259134 1.1576406 -3.6185873 -1.5505282 -0.5495455 -0.7518734 2.5759733 1.7550246 0.7019241 0.088921145 -0.9517174 1.8336836 1.7053691 -2.1508393 -0.9397488 -1.225713 -1.9072646 -2.4520333 -3.5938008 -2.3506365 -2.2963128 0.78204054 1.0920148 -2.8854306 -1.8222321 -1.0813779 1.7380433 0.6928775 -0.16995572 -0.8844149 1.896215 0.2748609 -0.10666127 -1.791393 0.81701195 -1.4377955 -1.2308658 1.3217281	Piperidin-2-one is a delta-lactam that is piperidine which is substituted by an oxo group at position 2. It has a role as an EC 1.2.1.88 (L-glutamate gamma-semialdehyde dehydrogenase) inhibitor. It is a member of piperidones and a delta-lactam.
25246307	7.1212 7.04676 0.29982957 -2.5993233 -6.021742 -4.7094445 -3.549513 -1.3853816 0.83252335 7.8147306 8.212654 -4.900325 -2.0210748 9.337292 0.43933433 0.02996169 15.010022 -2.3533983 -8.290438 5.3412237 -3.7753744 -9.780843 -7.9541664 0.13277298 -8.338601 1.4884384 1.2663525 12.71887 0.4141758 -3.6827703 0.9379519 0.5853067 -1.412274 6.544318 11.041552 -1.5260206 -0.5919633 5.0041933 -3.0744119 0.8050268 -6.8949456 2.2007556 11.963393 -2.2352788 -2.1257598 -1.2787063 1.3304085 -1.6264461 -3.887917 1.9217306 7.9871206 -3.8313131 3.818963 1.8747994 2.7149255 10.139755 -1.3463844 7.3876724 -1.6876261 -0.11262937 7.1225386 -5.2820983 -3.9008505 12.11787 -3.7123506 -2.0008051 3.6894197 3.7968502 4.1483493 -5.609939 -3.4290452 2.5692854 -7.8113794 -2.355304 3.1508927 -3.7770817 -2.2092416 8.930952 4.0461445 5.0015645 -4.5322666 -3.3718152 -1.7698196 7.5587144 2.823679 -5.900613 2.4062898 -3.6910098 8.21665 -2.5723283 3.6679275 0.20555627 -4.9458303 3.254998 -4.727107 3.540718 1.1109089 1.4409875 -5.6366725 -2.8693552 5.582497 -8.642141 -7.789237 0.36925754 5.0031834 5.174392 -6.108778 -7.28971 -3.026234 8.009553 -6.5056343 4.05626 4.734796 0.13866219 7.690838 -6.2002587 -0.9484304 -2.400407 7.5444183 5.9805107 2.231617 2.271669 -3.7765832 -3.2466016 7.8292923 -9.914339 7.685299 2.5107555 -3.1968324 6.0773025 -0.095962405 0.88639534 -10.932709 2.5266018 9.814402 3.4564164 4.7404637 1.5703278 9.899558 6.817057 -3.4263785 -1.3464199 1.5157778 4.9498696 2.3250499 -5.4707403 -6.333584 6.7568865 -4.3593817 -0.992935 -4.8431563 1.0344241 -6.0541205 2.0771372 6.2613487 -0.83174527 4.9670496 4.3569274 5.694871 -3.9049525 -6.6023426 2.5384755 -3.5217025 -2.494541 -10.019629 -1.9367985 10.275546 2.3256774 -5.2712107 -4.4170027 -1.8455675 4.8515196 2.1356463 -1.1255562 -2.2979822 -3.090032 -0.0342445 5.3985457 0.3426505 3.2291193 -2.832272 3.6233668 -5.689119 0.8050774 4.380883 -1.6676524 -5.661058 -0.08062461 4.0406137 1.488634 8.961099 5.2963257 4.3536735 -5.683881 1.1679744 2.6586964 7.946989 -0.802459 2.7692575 3.5422366 1.728953 2.154909 4.639347 8.143461 3.4722526 2.0146134 5.228986 0.38452014 4.0448 6.401629 1.0676379 -0.013109043 -4.87973 -6.9937067 4.134007 0.64671344 -0.27195036 -5.0620775 1.8991936 2.924841 4.683248 -2.8472743 -4.1925364 0.9783901 -1.2408197 -6.9832435 -3.3491204 0.48652655 -1.1317817 6.0579677 -0.8190831 0.3187827 3.1229312 -2.119673 1.6735957 3.9243681 3.2995424 -1.2138976 -2.761904 -8.624188 -3.0910645 -1.0197415 -5.4299254 0.98266816 -4.7058244 -3.1612644 -1.7255905 5.915987 -3.231889 -4.2625723 2.7122104 1.6421738 -3.3250842 3.2730088 1.7656405 8.526011 6.238565 -5.445015 1.8610932 -0.0817996 -7.2448535 -0.19880193 -3.9066405 -2.462532 -5.6490593 -4.2049384 3.6448376 -0.64947224 5.8867397 -2.888637 -1.9074917 0.4064473 -1.986612 8.187715 5.2257414 -0.4123527 -0.85341173 1.7114289 -2.9373548 -4.756213 -10.870048 -3.6009734 -2.8285851 -0.2486078 -1.4692769 -6.0476956 -9.941803 -1.8562889 7.623582 2.787504 5.101937 -3.833021 12.986529 4.51132 -3.5424533 -11.084959 1.5837847 -4.2185173 3.1987333 7.116373	Gibberellin A14 aldehyde(1-) is a carboxylic acid anion obtained by deprotonation of the carboxy group of gibberellin A14 aldehyde. It is a conjugate base of a gibberellin A14 aldehyde.
11990092	5.0291224 7.025132 -4.245713 -5.9893165 -1.6015275 -9.095238 -6.6337233 1.8903487 -6.377474 4.8801556 4.225786 -9.636119 -1.2845336 -2.8492215 -3.2168765 -1.5300393 5.3933744 0.81435883 -5.71015 5.840855 -6.428836 -0.16712302 -6.986225 -7.6714053 -3.925158 2.5482087 2.4020677 8.35935 -5.3101897 -3.9286263 1.0723861 2.143704 0.9441465 7.5695715 6.0903606 -1.005262 -3.0984316 1.4794983 2.1206465 5.4974375 -6.1495657 0.6299251 1.6005027 2.685394 -6.785052 -1.041445 -0.6649933 -1.331646 -3.8526 3.5061328 3.5776885 0.86912066 -0.71538335 1.9034266 2.9734669 1.9366943 0.6813291 1.9048108 -4.444668 -2.0775766 3.1705875 -4.460935 3.5302036 6.0168943 -4.448399 3.7010748 2.1086414 4.8974776 0.64675677 0.7352184 1.7940748 6.225142 -8.154188 -2.1350477 -1.2122059 -4.875773 -4.1642733 4.0993576 4.177547 8.7254505 -8.779433 -7.3403 -5.691301 10.667932 6.170997 -7.367562 1.1387309 1.7363387 11.091715 -3.1586478 0.5972623 0.72024786 -5.042401 6.3780217 -4.3333755 3.2057517 -3.5201507 -4.367547 -2.8727167 2.155318 3.5223632 -3.069996 -8.579485 -2.8212726 4.6690855 -1.517781 -3.9614024 -3.4170058 -3.944878 9.153553 -5.0691047 -0.054944307 -1.962495 4.1233277 7.165841 -8.120271 1.9260224 3.2594123 4.7791996 7.0248747 0.92897624 -0.1231021 -5.5476613 -1.1680874 5.028757 -8.334884 12.924733 9.0449 1.2532148 5.2533493 8.859558 0.8487154 -8.939035 10.001871 7.9088655 -2.679818 2.3179255 1.8436241 10.467444 2.9065619 -1.4540985 -4.3346615 5.1084175 6.9885693 7.2094398 -6.719061 -5.360817 11.204704 -6.7105017 1.7852149 0.61531377 1.5750641 -0.6938343 -0.83712226 -0.46859348 -1.1810939 7.4359274 4.6080866 7.7847366 -3.1874862 -10.931736 -1.2945358 -8.295123 -4.8888597 -1.2903141 -8.650148 14.345784 4.892977 -3.5868912 -2.5253375 -6.157994 2.2798266 4.026331 0.19176055 0.13021941 -3.064152 4.8430157 10.040617 -9.422664 -7.437496 4.942793 0.17323998 -6.196883 1.3634994 7.0250697 0.99302757 -0.4339828 -1.7611021 3.165465 6.3607635 12.059716 6.8061852 5.0616136 -4.1502385 -7.9857373 3.0390627 3.694478 1.2048196 2.8766544 0.23086008 -0.8915837 -5.158802 2.505565 6.378435 1.1953075 0.96531725 5.353572 5.206899 1.399722 8.403702 1.8963537 0.040138572 0.6946898 -2.2013798 6.4743495 3.8485143 -3.9097903 -6.6504383 0.7267469 1.9915519 5.1767945 -2.4558654 -4.1731005 -0.8928385 -7.3435493 -1.3412573 -4.144063 -2.58232 -8.065601 6.000473 -4.4351783 -2.3334527 -5.025273 -0.44512385 3.188315 7.1234145 4.1845307 1.1981434 0.726323 -1.3523239 2.4140613 -4.070915 -5.1411 1.2854093 -4.1940117 -4.5674276 2.7662005 1.7067897 -3.4064658 3.4751322 10.228194 2.1234186 0.03599125 4.6617846 -1.6781323 7.0191565 6.8305297 -9.092562 1.6639032 -3.3563213 -2.9561684 -3.6316175 -3.4363058 -0.55346096 -1.5540142 -1.8508881 0.4082601 3.4590025 8.323747 0.32401446 -5.8187895 0.85591877 2.1368756 4.34828 5.715955 -3.3047576 -3.5480068 -2.848603 -5.0608544 -2.8591642 -7.028594 -4.3229938 -1.630159 -1.807154 3.9829104 -5.514629 -0.84742093 -2.131288 3.2990785 -2.2965758 7.0369797 -4.9241047 6.9125757 -1.1764113 -1.4796797 -8.897069 2.44279 -2.296346 3.8865442 5.232366	Pro-Arg-Pro is a tripeptide composed of L-proline, L-arginine and L-proline joined in sequence by peptide linkages. It derives from a L-proline and a L-arginine.
91828293	8.757212 11.123683 4.421423 -25.449203 8.557228 -15.763687 -8.597873 22.286184 -21.06026 11.4614525 16.338276 -37.758057 1.2757016 -10.781155 -8.739134 -12.308905 -10.764735 19.651545 -30.761501 -3.9010975 -22.787943 -14.242115 -1.8497553 -50.442707 -9.114747 35.64324 1.777619 31.085402 -20.702114 -17.903435 6.002664 -17.723557 -3.5902178 21.13767 23.970114 19.452719 -24.682987 51.987164 -12.979243 26.909304 -10.633747 -36.53921 -1.8190608 -5.8200607 -36.15585 -2.5091496 -11.9163265 12.478137 -2.1822813 26.067696 23.536282 12.740372 19.4557 19.809092 18.509256 -27.048897 7.4948606 -2.833077 3.5289223 -10.605269 -8.887123 -42.11139 4.4601364 48.19752 25.492643 -0.7360469 -3.643109 -3.0111227 8.8706255 -9.763511 -2.9334612 -7.6898465 -14.93094 22.58135 -5.9409122 0.39650315 -1.0162189 21.292217 4.2060766 4.311155 -27.178265 -6.6259313 3.0664737 26.394798 8.8089285 -4.1978345 16.011833 10.247866 46.004593 -21.748528 11.43725 24.343561 21.267313 -7.483579 3.483481 -1.5441214 0.90230936 -0.25576526 17.360586 30.112795 20.270279 19.621834 -19.580088 -2.7336094 -29.04262 20.13047 4.023835 10.17542 13.120828 35.9225 -16.607084 21.438293 -28.573263 -4.8696594 7.714145 -6.94872 -3.0243127 14.6707115 24.008808 37.3798 41.180588 18.957138 -30.578836 -1.0401969 11.81476 -50.969707 25.051546 39.495945 3.4486825 18.972464 44.04066 -26.789408 -14.02771 14.227514 24.047394 -11.255752 19.99784 13.216606 48.64343 -8.339687 -27.775003 4.490156 3.3748293 19.251394 38.78323 -52.041996 -19.207838 38.376934 -27.467737 5.7085032 10.537806 -1.5275843 -24.273726 10.546426 -19.908714 13.444498 23.14379 37.47491 51.494556 0.7380276 -33.891823 8.108353 -21.885187 -29.233892 25.678879 7.0315695 20.653917 34.191013 -14.211976 27.193577 11.520298 32.66058 -7.080042 2.0996232 -11.339492 -4.4899607 47.872875 21.199524 -49.57822 -52.20501 4.598118 5.386272 -17.285698 5.6943045 28.796453 17.111612 -5.5840087 1.2190385 23.942146 36.92037 8.17104 45.950043 -14.113501 -3.8612247 -2.7718885 7.037616 -0.7856877 27.09012 20.402819 5.5031047 -25.291061 -2.196951 13.567649 11.925505 8.569832 -33.261707 2.6694794 1.5464363 -0.39375395 1.0671525 -12.201445 -5.2251024 19.966244 -33.855415 0.18974805 -3.7383347 -28.823532 -5.558236 30.872524 -16.840475 -12.332159 17.226686 -18.267988 16.159634 -67.77904 6.3293014 -20.690388 0.2465863 -26.684618 32.185177 -1.3949318 6.132439 -22.55848 -14.171146 3.1376846 -0.039670154 40.872005 3.4905221 -14.319943 5.9605303 -6.713796 -14.785084 11.879196 -8.130212 13.304921 14.187839 9.090381 -12.171239 -15.229551 25.631475 22.51102 -4.1119556 -6.0128922 13.7360325 3.4985025 -9.685987 20.718641 -29.826029 -28.145145 -13.523963 4.0564666 -20.834736 -1.9064795 -14.986838 18.9357 0.3567422 2.5961673 -28.313133 29.143568 -12.284943 -20.549885 -16.83011 0.15247753 6.4936676 4.4174976 38.71501 -16.563335 -18.660221 25.796064 -18.610842 -20.42005 -7.4440312 -11.096135 -9.861064 33.189224 12.381343 2.9307091 -0.4683573 25.041155 21.598616 27.85781 7.311853 22.603844 -2.0134063 9.749476 -29.79896 22.583738 -4.3168416 16.20279 21.296345	Dihydroxy mycolic acid is a 3-hydroxy fatty acid produced by Mycobacterium tuberculosis. It has a role as a bacterial metabolite. It is a mycolic acid, a 3-hydroxy fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a dihydroxy mycolate.
439292	3.221189 13.350167 -2.3347523 1.218106 0.46225083 -15.88467 1.9899896 7.976248 13.38242 2.8130622 4.0097337 -7.1648784 -4.318621 16.405355 2.3958893 -1.7244879 8.123783 -1.5796115 -25.51507 12.471503 -8.337438 -14.812915 -11.230603 -3.4925187 -10.197529 0.10962053 -0.6790459 10.722468 -1.4558533 -8.454655 0.36523992 0.597916 5.015267 9.353858 16.20126 3.0421896 1.3641088 8.088759 -3.9011476 -3.9658265 -6.4250364 6.857003 -0.51956475 -6.386859 -7.86176 0.25432515 3.7078562 1.7034824 1.8814734 7.5819445 11.614785 -5.734648 7.271901 5.1961484 10.775821 -3.7384088 -4.538325 -1.429047 -8.495927 -2.9957676 2.9262 -2.9458609 3.5597155 9.237809 -6.300381 0.60727674 2.5391388 7.3720794 4.2391896 -3.7642457 1.943343 5.026536 -12.881076 4.5815473 1.2324419 -3.0656917 -15.06414 11.251066 5.2007294 5.913701 -6.0837717 -8.695466 1.8900985 3.4748566 -2.0085084 -2.6836936 11.546359 2.1121194 9.692376 -8.571773 -3.268564 0.055794135 3.0979934 1.9198613 -6.484756 1.1794621 10.184583 -0.41380095 3.497061 -3.0561109 5.412597 -0.3773242 -14.236382 -1.8195763 8.774167 0.37078658 2.0261214 -3.7343414 1.3319201 9.653655 -9.934441 -1.1422385 0.20035237 -1.373237 13.807889 -5.1779656 -0.90800226 -0.6279013 10.398501 6.2978578 9.863426 0.57905316 -18.688326 -3.856269 8.544604 -16.843603 18.528584 7.6695957 -5.254319 11.678271 5.4122868 3.9565406 -16.071583 13.464196 23.761185 2.7151027 12.728894 1.4759566 13.427547 17.537622 -0.3649759 -3.1210408 -1.4602077 6.5562744 20.185446 -5.995669 -5.1874332 18.34836 -13.315405 0.82589537 11.337368 3.4766736 -21.513178 0.10296044 -2.673586 4.0393696 17.483658 10.810563 11.9386 -8.303717 -11.178671 1.2430063 -18.81548 -1.0418841 3.816837 -8.095957 24.463047 7.70363 -11.983044 -4.6674104 7.220284 8.537641 10.021317 -4.581899 -2.2298532 -3.977867 14.547521 8.580991 4.9235826 6.444793 -5.9939294 1.216793 -7.2484283 -1.1256453 5.264331 -5.009954 1.0193688 -3.6367962 1.6316354 -4.3563776 7.697117 6.878751 3.6963303 -0.40404138 -2.4731584 7.2212048 2.3639822 -4.4179993 -4.7737794 1.9486368 -3.6476085 -6.9773574 6.8005176 11.470817 7.2682962 5.275731 0.07375339 -4.858942 5.067984 8.900108 5.868161 1.5442743 -4.732128 2.9879003 -2.8534975 5.748173 0.61531883 5.1123724 3.996283 -5.1536016 -5.1975026 -9.90001 -3.9730544 5.1258354 -6.274473 -11.038103 -6.3028364 -2.5094585 2.9156442 -4.4127426 1.6582603 6.246926 2.3507304 2.2509804 -5.9690447 -1.7159443 10.278705 -1.6787527 -5.7181215 -5.930735 -0.50184 -6.0496993 -5.6989737 -1.7705622 7.88806 -1.8828423 2.3378425 -3.7060509 -1.1454178 -3.5509849 6.3060675 5.2570868 -0.70565045 3.4975395 1.8227186 8.480593 0.49619174 -14.484215 -4.3236966 2.0658748 -5.7486725 -3.1014194 -4.256962 0.8932826 -0.53223145 -4.0031333 4.3162293 -0.15200096 2.9190679 -0.718421 3.5022597 2.3544164 3.4073787 -4.8313456 13.535086 7.747264 1.3269628 -8.44841 1.9835728 3.1401048 0.5250397 -7.9756975 -4.560316 2.9942877 5.9821496 -12.280642 -4.5207925 -4.9474735 9.072465 0.81623286 -1.0312124 -8.2123165 16.381485 -5.41679 0.66159797 -11.558718 -3.761949 -0.28645304 2.491594 6.0959797	DTDP-4-dehydro-6-deoxy-alpha-D-glucose is a dTDP-sugar having 4-dehydro-6-deoxy-alpha-D-glucose as the sugar component. It is an intermediate in dTDP-rhamnose biosynthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-alpha-D-glucose(2-).
24721014	-2.70158 3.7564416 -4.5347223 -2.4768662 -1.4498657 -5.94769 -3.6392472 3.9697344 0.15687224 0.022371046 3.4390478 -6.59589 -0.16523127 8.246614 3.9024174 -0.9730082 4.714054 2.2556243 -10.038194 3.0441966 -3.3534646 -4.437796 1.32097 -5.7006636 1.848332 -1.9500673 -1.7089372 7.153411 -1.6821607 -4.281269 -1.8118296 -0.6539762 3.6714492 3.738483 1.0751809 5.2296906 0.3383341 1.5936942 1.2333233 -0.72212476 -0.74188936 0.57906383 -0.7631239 -7.54967 -0.470145 -1.8383654 6.9201617 -3.0804262 -0.058096886 3.7041879 6.5273924 -0.3209091 2.4617467 6.510313 -2.3385036 0.53803056 -5.1169457 -5.424086 -2.637155 -1.2798471 -2.5140266 0.43385774 -2.1561522 0.15212965 -3.266957 2.0640042 1.5180495 3.3252485 -3.170951 7.0405946 3.4268184 0.6752691 -1.3962218 -0.8349838 -2.2105877 -4.180199 -5.446373 7.113436 10.229691 9.077909 0.3382563 -4.7920003 0.41794372 1.5212727 -1.0553569 -1.565055 -0.35095555 -3.0570498 7.15326 -2.8343332 -0.53838617 -5.1496944 -1.4988394 0.5945695 0.11607122 2.6335926 1.6321567 -1.2063237 -4.784885 0.5877279 -1.7701313 -5.33919 -7.671805 -2.8505416 5.7559223 -0.19557501 -0.62693584 -2.6452448 0.74236953 -0.14738165 -3.0970738 -3.9402575 -3.0744207 -1.4160492 6.1244764 -2.0004854 2.1417031 -0.6339103 3.7347271 6.5833144 3.682685 -1.5338097 -6.687793 -2.4311821 7.5637937 -4.4532967 6.1484513 3.905154 -2.1449683 2.2405093 4.6421394 0.020168126 -9.10611 0.7684292 9.397902 5.3009024 -0.6148723 -4.6730494 3.537642 8.639105 -3.8373258 -1.9415233 -3.5456367 4.15143 8.595178 -4.9723577 -3.6779878 1.6139907 -6.5447206 1.1525285 8.434942 -5.083086 -15.0549965 2.5864527 -0.36503208 -0.08623757 6.508154 -0.1381359 -2.665725 -6.0683303 -0.7353466 0.4529966 -4.08695 -0.9633949 5.315806 -5.106291 9.628119 3.4626105 -2.7935255 -4.731361 -0.5342033 -0.56531006 6.7188845 -3.9554136 2.2398827 -2.6505928 4.436818 0.31598324 -2.995114 3.394601 5.7087917 -1.9519277 -5.9597945 -3.4961832 2.8235462 -1.6927019 -7.462754 5.234407 -0.75931275 -0.56721973 4.067292 -0.1478686 1.4855809 -0.820699 -8.370475 -2.5751212 4.050243 -2.5336454 -1.290463 -0.88523746 0.027339987 -9.287837 2.4462051 3.6219182 0.5018343 1.4090596 0.23328365 -4.4782968 5.3612585 1.739462 -1.7390321 9.907065 1.1970109 2.4056535 6.1074853 -0.5419068 -1.5576942 2.7213311 0.85728884 -2.6923268 1.8975128 -6.8814125 -4.589014 -0.14777784 -6.380179 -0.9476966 6.0310287 -3.7617664 2.9666166 -6.14308 4.3206105 8.698627 2.7731054 -1.6325055 -2.3804615 -0.7040627 -2.1122293 -0.49745393 1.9591382 -2.100053 -0.6628936 -8.2579365 -6.119864 1.5466646 0.4409631 -5.063629 4.9446607 0.01632446 -3.3449876 0.6533867 3.889058 5.546797 4.590383 -0.83012253 -2.9782166 -0.50560045 4.243872 -6.235872 3.402194 -5.9512086 -0.37959558 -5.672394 -5.7557473 2.2150097 -6.2167044 -0.33906183 1.7036024 1.6938959 0.9458036 2.7452376 3.8390346 -1.4671165 1.794661 12.371471 10.165117 -2.3033776 3.7460754 3.803248 -0.5812846 -2.998871 -10.102121 -7.6729646 -6.0036 5.4249954 5.263737 -5.881016 2.6115644 -1.4460399 6.0154953 0.5162761 0.7658371 0.3707687 7.298749 -3.5055602 2.3626554 -5.5994167 4.541404 0.29884508 2.914234 6.2228703	4-bromo-1-hydroxyanthraquinone-2-carboxylic acid is a 1-hydroxyanthraquinone compound having a carboxy substituent at the 2-position and a bromo substituent at the 4-position. It is an organobromine compound, a monocarboxylic acid and a monohydroxyanthraquinone.
16547	-1.2184553 0.6497074 -1.959158 -3.885279 -1.6780791 -5.300409 -1.3237538 1.261904 0.68968904 0.8294689 4.903926 -5.019116 1.578423 4.217824 3.9673846 -0.2856682 4.0443263 -0.7906187 -8.110615 2.102169 -0.50275385 -6.3784566 0.23885797 -4.2872295 1.6178441 -1.9352916 2.359763 6.1804285 -1.7887383 -2.1148582 -0.24719594 -2.0128455 2.0317621 3.0737333 0.9706217 3.7278073 0.5832769 1.9758658 1.9088466 0.40496606 -0.8199382 1.6832172 -1.0253947 -5.428691 0.8403313 -0.2030769 3.4204936 -1.8511317 1.1776983 6.1447473 4.359001 -0.39368212 1.9373758 3.7297578 0.26060724 1.8878822 -4.6162825 -1.8242947 -1.3667597 -1.8324841 -0.58159554 -2.0601656 -0.03863757 1.8937254 -3.0240645 0.33333683 2.521424 1.613598 -0.98221874 4.477485 3.7456222 -0.73302346 -3.3349676 -0.08478995 -2.1646469 -3.5793653 -5.6593285 4.0631294 5.747333 4.900072 -0.9056817 -3.497189 -1.8389789 1.2557586 2.1370833 -1.9930358 -1.0998209 -1.7256463 5.366227 -1.1125463 -1.6567649 -1.6178665 -0.26089987 2.1872833 0.6284528 2.2067702 2.7694416 0.59865516 -3.4200668 -1.244936 2.4841232 -5.6662006 -5.7367973 -1.9098846 0.9625684 0.12616861 -2.0141459 -2.1836932 0.7605016 -1.6367041 -2.355068 -0.8719823 -2.7472064 -0.057696655 3.6877127 -2.864207 1.2896539 0.7613445 0.7589242 5.6478333 1.7310414 0.06616038 -1.649111 -1.5047746 3.263375 -3.7874732 4.6789546 3.5230742 -2.8482912 2.2277596 2.6317089 1.468468 -7.662881 1.7121154 6.578661 3.1851037 -1.4366115 -1.046407 7.1622257 5.663534 -2.8160331 -2.3972974 -3.2213585 3.390683 5.494307 -7.2768373 -1.4393694 0.4698865 -3.9160435 0.32562295 2.6791735 -0.6565835 -10.041286 2.281332 -0.6894022 0.49049369 5.152074 1.8048328 0.69074106 -4.2716827 -4.4088073 0.8934179 -0.13997062 -3.1430562 4.0782027 -3.0414696 7.2082143 4.0245824 -3.8725002 -2.6394002 0.07340254 3.4944406 4.0682545 0.2704126 -0.8766954 -0.2246045 4.1599636 3.8255715 -2.3460858 0.76110363 2.5652833 -2.2867699 -6.7995605 -1.161589 1.6342076 -2.1665795 -4.971217 3.000081 -0.842973 1.6961342 3.3896713 1.9004275 1.8973835 0.2003086 -3.6204717 -0.41317976 3.6725538 -1.8888351 -0.2649976 -0.8381774 -0.3361937 -4.4200954 0.98889005 2.9403775 -2.4410062 -1.3284239 1.1799773 -0.6898657 3.4023626 2.2518084 -0.81594205 3.0979803 0.12396742 -1.0269164 2.824432 0.5248812 -1.3109901 1.8262959 0.64734745 -0.72240984 0.9828475 -0.20844087 -3.918652 1.5412495 -3.994365 0.35094222 3.2774608 0.09911305 0.4681327 -1.909869 3.5943718 4.5646644 -0.8269103 -2.2010093 -1.0098202 1.0400367 -1.972218 -0.7409696 -1.0958971 -2.7180107 0.7419296 -0.60221684 -2.1145341 -0.39177716 1.3663144 -1.6391592 1.2729708 0.7801126 -0.5038442 1.1122816 1.3343709 3.3983362 0.68046176 0.9465703 -2.4133482 -1.4235938 0.9039102 -2.9610858 2.0707989 -2.316968 0.13650058 -5.539303 -2.5599961 1.0615298 -4.0044584 2.4144275 0.72451687 2.5729377 1.3707939 1.0082417 2.2051802 -1.741747 1.1928146 7.57559 2.5366063 -2.0420117 1.371115 3.3093753 1.4024811 -0.24959332 -6.672882 -0.54874533 -1.8025193 2.0929008 3.3105366 -4.046039 2.2943406 1.0935229 3.780207 0.31074262 2.5905252 -0.18553299 3.368566 -1.143265 -0.23454115 -5.050268 2.4171479 -1.4154619 2.780934 2.0867636	2,4-diacetylphloroglucinol is a benzenetriol that is phloroglucinol in which two of the ring hydrogens are replaced by acetyl groups. It has a role as a bacterial metabolite and an antifungal agent. It is a diketone, an aromatic ketone, a methyl ketone and a benzenetriol. It derives from a phloroglucinol. It is a conjugate acid of a 2,4-diacetylphloroglucinol(1-).
53239689	-1.6765358 20.477816 -1.1790204 -21.832685 -8.383456 -38.223633 -2.861807 11.326526 10.4742565 25.724508 16.091667 -18.89613 -0.5103402 22.190895 18.298298 -19.620392 21.847942 -10.024244 -69.352806 4.0903325 -9.791794 -38.329937 -27.942469 -28.479448 -26.087656 1.5312428 8.701532 50.735405 -9.90806 -25.827387 -0.40491846 -2.069093 10.0142355 19.617065 53.17949 10.764802 -7.173454 28.87727 1.7205819 -1.584705 -3.831571 -1.1963892 -5.5025496 -19.880695 -27.007135 7.2969537 -1.005417 13.262525 -2.920364 43.106636 30.96942 -14.981857 36.99076 22.604631 40.42858 -7.544339 -15.175357 7.9811854 -11.35133 -19.671316 19.074507 -26.935883 5.444003 38.466496 -20.144258 9.824728 13.714043 -1.9853082 22.06067 -12.687916 12.959146 17.633518 -49.555325 15.376309 -7.1084814 -7.1594567 -45.766953 25.027416 10.316921 -6.1476603 -33.0299 -9.65224 -14.843964 15.630478 12.015774 -4.006197 18.361153 -3.4685755 29.43111 -13.000949 -7.303914 8.720722 24.132746 7.7385826 -6.170798 -7.2227573 29.319355 3.5317028 15.690707 -10.2300415 25.977482 -2.9517355 -38.771423 -11.556915 2.555856 18.319807 -3.9928303 -5.2160473 16.622536 22.271757 -23.90013 15.523333 -22.79796 -5.933042 15.823802 -24.153496 -17.080223 16.224348 30.808922 40.041134 37.62234 9.89245 1.9093521 5.575706 14.795909 -70.24857 50.608864 35.09498 -25.490204 36.114735 15.183888 0.057877988 -44.59271 41.960148 57.461037 0.25203246 7.674475 3.3167133 68.61145 45.630486 -29.395199 -0.7588497 -0.47488898 23.551302 47.89433 -67.70343 -18.296669 36.351627 -57.031704 8.543769 0.76391035 6.0237503 -54.283825 22.856548 8.242335 3.6198816 44.382736 46.560387 70.041885 -25.05636 -63.496582 13.511296 -22.730364 -21.884192 16.388231 -6.711497 48.211758 38.608936 -36.328617 4.8559513 25.812035 45.988403 7.7716646 7.77259 -20.905031 -9.169589 49.242413 40.14083 -17.235933 -17.381977 -17.54967 3.9185698 -34.104527 -2.4624238 23.751013 1.4731574 -7.7313924 -9.881619 6.1201506 3.604597 11.212126 42.645355 16.743946 -1.039744 5.7021217 13.956878 21.033928 1.8145139 6.958995 15.1216135 -3.750759 -1.1594204 23.057281 36.226833 6.4592876 -5.4195 1.9442458 -7.790649 8.030638 15.5054455 -12.4412775 4.6917067 -10.992086 -28.994638 1.780272 6.379917 5.9557056 -0.26126537 28.703358 -13.23488 -6.1460614 20.25089 -17.980219 25.33459 -38.270473 -0.69659626 -25.718887 11.481112 6.6754746 13.647047 3.5791063 11.57649 -7.654245 -13.723777 3.8612053 5.297558 28.032953 -16.883278 -33.347004 -31.16427 -8.897256 9.105144 -1.2103865 -14.175752 9.372623 12.725448 2.124738 -12.077342 -11.488002 15.451482 14.332838 2.4861119 -7.164246 14.301858 14.565473 7.0320573 13.589048 -39.042934 -17.157955 1.2612364 -17.479237 -33.48907 -9.350417 -2.7796798 6.915751 12.128881 21.289253 15.68529 27.04298 -10.174354 -11.057361 -6.994419 14.528464 5.435072 24.639334 39.388912 -6.354385 -10.50953 21.27997 10.384188 -24.858538 17.85178 -14.157847 -3.0819557 29.775116 -18.149622 -12.30581 -13.627903 44.9791 23.223099 26.631575 -2.6264226 39.025078 1.701339 4.1101623 -37.406372 -0.5337808 6.035941 18.660542 11.391882	Alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of an alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).
129626648	6.204857 11.413277 2.4450254 -7.2435193 -4.7400556 -8.3827915 -9.047541 2.019924 -12.4248085 9.007119 16.041384 -6.844261 5.6627274 4.5100975 3.198787 -5.6119404 6.536298 5.6568327 -16.375963 4.8504944 -3.2137299 -4.7588434 -1.3083359 -8.840005 -7.9743347 5.1918073 6.1258416 12.945549 -5.3015013 -8.699033 -0.78491926 -6.7028356 -5.445106 5.279203 16.810299 8.462102 1.1870004 6.5549917 -0.049882673 5.7020316 1.7872071 -8.158424 -1.3690044 -0.61276823 -7.6119823 5.704349 -0.3422376 1.6857188 -4.3769484 2.431568 9.860045 6.8697667 6.707475 6.4700265 1.5920774 -4.1878715 -2.2506926 2.1472561 0.94870985 -5.8712845 1.3821692 -8.680674 -1.4472393 10.579443 2.437807 0.7658396 4.887589 -0.22400445 5.331666 -12.000977 8.0229845 -0.4016798 -6.331318 -0.38606524 -2.8706825 3.7057977 -6.0619764 8.4748745 4.0844474 4.543257 -3.8187194 0.87504935 2.6440167 11.992128 2.4969084 -2.2085907 -3.9277675 -1.1406765 10.66601 -6.517182 3.4470983 1.81552 7.948833 -2.630829 -2.8696032 2.5730217 -1.8515474 1.550696 -1.6669651 2.9417489 5.7705755 -0.6452472 -6.680303 -3.0229292 -6.3128123 5.416187 -3.0313902 2.5087948 4.705914 5.3629303 -5.2536225 -1.7512223 -12.998393 -6.7266064 -0.6296486 1.7047088 -10.1886425 8.8000145 6.9936166 10.292197 14.866325 -1.368593 5.584752 2.7096293 10.263481 -18.988895 10.683328 14.191929 -6.3124194 9.859076 9.877606 -5.834287 -5.561097 2.5215797 9.359506 -6.6363235 2.5327811 -1.2476537 13.483619 4.7025948 -1.7519516 -0.0063598305 4.583883 6.0861206 9.422662 -16.184196 -3.6205862 8.745283 -6.8358803 -3.024751 -2.9507449 -2.7495618 -12.322986 3.2121675 0.96093917 -1.5080706 -1.6672612 9.320563 14.530887 -2.8902128 -11.697689 9.021869 1.1317997 -5.7842407 10.637813 0.8200003 2.6487856 10.690386 -2.48486 5.7089367 -2.0340164 11.08735 -1.1151259 3.7108264 -2.4239798 4.353221 13.356583 4.1560917 -4.44197 -5.240229 1.8438517 2.8568435 -8.474475 -0.67311037 6.627397 2.0089328 -6.0124807 -1.8185036 3.5597684 7.0304446 3.6041555 12.432173 2.406412 -3.9755912 5.0754323 7.7779627 8.896868 2.797234 6.2396502 2.2354207 3.2990544 3.7837114 2.0311995 -1.2960238 4.588568 -4.615147 0.8224284 -7.406433 5.6773276 -3.9846826 -1.2067465 3.4789746 8.459657 -7.546522 5.297742 -3.979294 2.5437696 -8.396319 6.057829 -4.1452737 -2.9955287 10.260637 -5.378647 3.6090388 -15.426013 5.2115088 -8.823622 -1.4426801 -4.759512 6.329936 5.474326 2.6417549 1.2230301 -4.863796 5.431284 -3.525363 7.194042 -5.5899796 -8.717428 -10.646862 -3.9645889 -2.099356 1.4946648 -5.422821 1.292283 7.4031577 -5.2995706 1.1430097 -4.6546087 12.166632 9.876757 3.682893 0.18026763 3.6562521 4.0218134 -7.0231256 11.1923485 -0.019251585 -10.359518 -6.1863146 7.0374556 -6.318047 -4.549414 -4.6395254 0.95625067 4.739488 10.852125 -2.539273 9.969282 -2.990678 -4.3841734 -2.4863431 -0.6764021 2.5305867 -0.43487984 14.013094 0.8701083 4.1738057 7.2714 -4.6352 -8.712604 9.513108 -4.5358286 4.3228407 9.360066 8.172373 0.3472493 -3.4563808 8.891549 8.7997465 6.1296625 2.8689559 5.0913067 -3.2362459 1.9713341 -0.6002011 -0.90434057 3.517598 2.8161469 1.6348264	(13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate is a docosanoid anion that is the conjugate base of (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion, a hydroxy fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.
46197717	3.5150912 7.160853 -2.5858176 -5.4498653 -2.039642 -6.688369 -4.9408393 3.903785 0.5728512 6.8708615 6.938318 -6.99261 0.25506145 9.426496 4.538593 -1.3206868 12.498952 -0.6521948 -14.035282 6.02567 -4.820826 -14.387658 -5.320179 -4.442763 -1.5285311 0.94888717 2.597859 11.006893 -2.227626 -6.214428 -0.29767752 -3.5249128 1.6148546 7.990561 6.4761357 3.3245053 -0.41591078 7.8938465 -1.6863588 0.7225887 -5.3924904 2.0358565 7.760797 -7.7663436 -3.5372722 -2.5757687 3.4032648 -1.5945424 -3.921046 8.446386 9.411884 -2.232167 6.296952 5.7689114 1.0448296 5.787684 -2.94529 2.7039578 -2.4580789 -2.2018797 6.767216 -4.7057495 -2.6647148 7.6876802 -3.7352595 -1.8871175 4.509393 6.137457 0.24948591 0.34693876 0.14762437 2.4977617 -7.81088 -0.016047329 1.0041999 -4.624765 -4.6477647 8.678011 8.3629 9.443053 -3.3987582 -6.635779 -2.1405754 6.9254847 3.3309317 -4.8480473 1.1220665 -2.7254496 10.631237 -3.5640504 1.3231702 -0.3332426 -2.1282694 3.4884453 -1.1149102 4.10651 3.531621 0.30968288 -8.997103 -2.5180414 1.9885355 -8.118051 -10.694243 -2.519981 7.458541 2.9939878 -3.6215212 -8.362824 -1.1958432 6.072481 -8.286153 -0.7293518 -0.61698884 0.9166553 7.309736 -4.7857623 1.7611421 -2.1435227 4.3629456 9.018327 3.8046668 -1.2783976 -6.929642 -3.8987064 10.720967 -9.8216095 8.97966 4.7844615 -4.3859725 7.108761 4.932309 0.5715158 -12.01307 3.6106272 12.8666725 4.061497 1.1342379 -0.020946681 10.931407 10.772203 -3.6925025 -3.3629563 -0.5934676 6.0192313 8.98409 -8.806944 -7.2589803 5.335122 -8.617389 0.9230722 3.3190434 -2.100194 -13.554032 2.6188047 0.08018051 -0.6973666 9.958508 5.608188 5.286912 -7.8105845 -7.402461 0.8779095 -5.466017 -4.2855687 0.2372367 -4.205125 13.624329 5.5824513 -9.878208 -5.6320577 -0.91263777 4.8163 5.19809 -2.6829588 1.2353595 -3.8294327 5.9632697 5.320746 -4.8965282 3.2399886 4.50893 0.49355933 -9.686287 -0.12644915 7.2235017 -0.9441769 -10.772979 3.5719786 0.819925 3.2540543 10.094295 4.195946 1.9166703 -3.8637493 -4.116605 1.1941419 8.863348 1.1026571 1.8440602 1.0168704 -1.171253 -7.5181174 4.178072 7.7755103 -1.0831922 -0.5997218 5.1143837 -2.7764983 5.618747 6.208294 -0.31328514 7.585824 -1.918214 -5.9373083 6.9355917 0.045282096 -5.6438036 -1.8187139 2.387346 -1.4117222 4.164495 -4.0156813 -7.0170345 2.3343499 -8.380018 -3.7762249 1.564194 0.61360514 1.0255032 -0.5161451 2.8261204 6.3794007 1.2443767 -5.8302317 -1.5695872 3.4550245 4.384481 -0.7863356 -1.6833735 -9.205408 -0.613476 -1.6757338 -6.681237 1.342647 -1.7745123 -5.5253744 1.8135364 2.0922189 -3.9652734 -1.3661886 5.88723 5.9877687 -2.5149598 1.0744997 -1.3434211 3.5110295 8.338994 -6.761365 2.1171515 -4.8724475 -5.3711085 -5.514892 -5.7064414 2.0769482 -6.8898497 -3.2081058 3.5400681 -0.30869246 4.2753334 -1.427364 1.9169085 1.3015096 -0.6537415 11.609011 8.728298 -2.370733 1.1640499 5.820878 -0.090222955 -3.3125792 -11.795922 -5.7057476 -2.7667382 3.6835656 4.5132623 -7.389005 -5.0442533 0.32455528 9.514733 0.81533617 4.531698 -3.6993184 14.526676 2.6818604 -1.8375471 -11.796738 7.4633584 -3.6363308 3.1449883 8.8448105	Platencin A2 is a polycyclic cage that is the 3-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a secondary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin.
11135653	3.5699852 12.904878 2.484713 -5.9732013 5.983943 -17.08485 -6.3896832 11.287096 3.582202 7.239909 8.371169 -15.8589945 -2.4644415 6.2816854 2.832383 -4.901847 2.0176206 2.3090124 -24.05026 5.5918894 -11.171339 -8.858006 -10.861877 -12.773963 -9.04008 6.5527163 -2.5030715 11.821669 -4.080811 -11.068775 3.1152897 -1.3417273 2.5230577 7.9990916 15.472453 3.585511 -3.3620834 17.462465 2.2589977 1.7448249 -8.612262 -4.076964 -3.0624886 -3.9711137 -13.887783 -0.8243472 0.4290122 3.7441819 0.5234942 10.402016 12.758647 -0.21793535 8.884607 8.728059 10.879539 -7.9238505 -0.09277013 -3.620254 -4.546263 -7.0565395 -1.0574831 -11.968353 4.234983 12.753735 -0.2677756 0.30125105 0.028444365 0.76350003 3.822764 0.4608759 -0.17442171 -0.5570039 -11.61777 6.946564 -2.1205592 1.2268834 -9.290692 11.647521 3.0133994 4.4236255 -6.930537 -5.8493676 1.0053023 9.605856 0.89540654 0.5653444 10.4995165 4.4270554 13.890945 -11.423147 0.0099788755 2.0885353 6.7717676 -1.8371797 -2.2608485 -2.255726 7.326342 -1.4131674 4.9545403 3.8950505 6.7026196 4.633624 -11.779046 0.46110955 -3.072878 3.3464963 6.1082563 0.08429392 5.0412054 14.655993 -9.113924 5.1538143 -7.6988463 -4.0827875 11.033267 -3.0831668 -0.8245982 4.0580173 14.469889 12.142141 17.293148 1.3241212 -19.711432 -0.95623106 9.757615 -19.67353 20.808485 12.700158 -1.0812876 12.590495 11.036639 -2.7728374 -11.66888 13.254479 21.163755 0.6289532 8.188081 0.81200075 20.214378 9.752174 -4.193878 -1.136143 3.2554276 9.531808 20.723108 -16.455849 -7.8242817 20.908054 -17.850521 2.8607469 12.097611 0.46484876 -18.389668 2.0855389 -7.253584 5.9118476 15.831382 16.148188 21.019817 -5.713352 -12.28616 0.63755405 -16.197544 -8.718543 8.3398075 -6.514041 23.382734 12.041678 -7.249098 3.7798789 6.6787443 6.786119 7.6793046 -4.0617437 0.18194726 -2.0242472 15.606358 3.968315 -5.545615 -6.8814917 -1.4049667 0.6457509 -4.500344 -3.2999244 13.594652 1.2251191 -2.1129649 -2.692335 3.321887 2.2589846 12.148511 10.423993 -1.9482954 -0.954355 -4.055041 3.4190412 -1.59019 1.0498168 2.3402014 -0.10076049 -5.1082644 -5.235192 8.135663 10.77636 4.5694056 -3.370149 1.7766271 -4.5738254 5.690881 7.8137727 -1.3585511 2.4204016 3.5014143 -0.59385127 -0.70441383 6.9513907 -3.6667528 3.8330553 9.219508 -5.7748084 -3.8593917 -8.285853 -8.260916 6.091344 -18.751379 -4.881486 -5.7750745 -3.6847615 -1.28346 1.2172165 -0.5230542 6.866695 -4.7197037 -3.8966913 -1.4989779 2.7507417 16.5319 -0.5386791 -5.2502966 -1.7754443 -0.04176304 -7.641971 -1.3542132 -2.256593 7.1250443 1.6934012 3.4180706 -6.4729567 -3.9557428 2.220179 8.742967 3.2841964 1.5498971 1.0115803 2.468689 5.416427 2.4595227 -17.590315 -9.305308 -5.729372 -3.1165535 -7.430777 -0.5071329 -0.5745239 5.3471766 -2.8379977 1.4836804 -3.0739782 5.860603 -1.5034186 -3.1828897 1.0708286 6.553212 -0.044131633 12.459612 10.457124 -0.96515226 -9.094666 5.1690493 -0.31956518 -1.2224187 -6.1742024 -3.6135986 -2.3591242 9.310434 -4.884443 0.9868898 -6.717208 7.3372593 0.012022555 10.231121 0.27068454 11.576867 -3.4137883 4.548199 -11.798434 2.4847543 1.0704879 3.2120116 6.394411	Hexadecanoyl-AMP is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of hexadecanoic (palmitic) acid. It derives from a hexadecanoic acid. It is a conjugate acid of a hexadecanoyl-AMP(1-).
44176395	0.05693938 2.756276 0.7910563 -3.5601976 -4.6325336 -5.9175725 -0.9353777 -1.0248277 -1.1942245 0.026605621 3.8161607 -4.4534154 0.59958816 1.450762 -1.4451616 -0.99087197 -0.9999067 -1.2248412 -5.1379704 2.7961736 -4.4078584 -3.5280278 -1.0114243 -3.445635 -3.5578458 -0.63026386 1.0128063 3.6940587 -0.7856296 -3.154431 0.2917508 -3.4975107 -1.4016688 3.7621124 3.5929701 2.4225907 -1.6159259 2.173872 -0.52671415 4.468542 -1.301043 0.23236153 -1.1611469 -1.7555232 -2.036762 -0.8379773 0.72677773 0.28624272 -0.7641988 2.9911346 4.983002 0.35447705 0.282802 2.1280832 2.5831733 1.0144095 2.5849347 -0.26582736 -1.4740816 -1.3261545 -1.587596 -3.1631644 1.3141305 4.4549246 -2.0806153 1.204464 3.3805385 1.794652 1.0280378 -0.10214336 0.10332748 4.6934376 -4.2311487 -1.3832382 -2.76842 -1.6419153 -4.389203 1.452739 -0.026481092 4.8586016 -3.1115723 -1.9132397 -1.5861034 2.653409 2.0620832 -3.6255126 -0.83207464 2.0179896 3.8434782 0.63375545 -1.8922988 -0.8498044 -0.8635871 2.3439283 -1.3042213 3.9568744 1.0166801 0.9398711 -2.0868292 -0.28321654 2.164238 -1.8650001 -2.011387 -2.6176264 -0.64071757 -1.529997 -2.574843 -1.476788 -1.5616391 2.3014197 -1.0710378 -4.1849113 -3.432232 0.690886 1.7533582 -0.21808843 0.9462724 1.62935 1.5926471 0.9956934 2.12563 0.120193996 -2.1855586 -0.739416 0.8784895 -3.846906 5.346842 4.4730196 -0.06881127 -0.048645563 4.213638 -0.07225563 -4.7520285 2.468857 2.374547 0.37614575 -0.65804213 0.7010323 5.927816 -0.062197708 -2.382836 -0.5779625 -2.008028 2.0404239 4.5031295 -5.57859 -0.77252287 1.4627339 0.046777062 0.27476698 -1.0233222 -0.090715684 -5.2255926 1.7231483 1.6427114 -0.101804525 2.3024397 1.6934437 2.6866438 -1.734808 -3.7174835 1.0768576 0.24028796 -3.9011755 -0.21900651 -2.9742858 5.326227 2.622255 -3.0969977 1.1519499 -0.5018451 4.496503 0.20189767 1.6811501 -0.86523974 -1.9119207 4.2386794 4.7788873 -2.673058 -6.1542854 2.688609 -0.10696081 -2.804135 1.9396244 1.432781 -0.6535132 -3.4619982 2.4766908 2.0790877 3.1716695 2.7846735 4.1839714 1.9553125 -2.8982337 -0.09587729 -1.0869756 3.2478735 1.0339241 0.07099074 -0.7363808 -1.8003 1.7221586 1.8582373 3.4848208 -0.08370884 -0.43989477 2.2558463 1.5483537 2.9078186 2.0434673 1.1093887 -2.2460508 -1.1930796 0.41132855 0.81281406 2.1061785 -2.8763442 0.32544905 2.0953434 0.95538443 0.05087614 0.12533097 -1.6234673 1.3055339 -5.517487 -0.11480005 -0.3059913 2.0004303 -3.169751 2.2117677 1.9579303 4.040932 -3.0365071 -1.8447846 3.0888321 -0.56587297 1.1895111 -1.1618897 -1.376831 -0.69872355 0.17606954 1.9057573 0.6221553 -0.99760807 1.4852556 -1.4991757 -1.3031063 0.3539619 -2.524391 -0.5129122 2.4393976 1.2067775 -0.7218712 1.5606565 -0.64663124 0.3161283 1.0061151 -0.87757164 1.1014081 1.53887 0.5794505 -1.9004581 -0.73212606 0.58427167 0.30231747 1.9249557 0.7342415 0.4941788 2.552684 -2.4950783 0.4431699 -1.7131379 0.77207935 2.8132467 4.5537586 -0.04614084 1.8926945 -0.68718415 -0.9021595 -1.25196 -3.7424734 0.2425572 -2.5842216 2.2251196 4.174786 0.09410246 0.15212789 0.090065494 1.8294716 -0.43202108 5.8428326 0.6602245 4.287483 -5.5332794 -2.1056478 -4.9687967 -2.8613844 -0.24144375 2.3925066 2.056339	3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate is the conjugate base of a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. It has a role as a Saccharomyces cerevisiae metabolite. It is a monocarboxylic acid anion and a carboxylic ester. It derives from a succinic acid. It is a conjugate base of a 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid.
110202	3.9582527 4.3278403 2.2639575 -8.827891 3.3069892 -4.311115 -3.6549735 7.670582 -7.3624754 4.226098 6.6239405 -10.61014 1.8119173 -5.1289263 -3.0973067 -5.603573 -2.1554704 7.6615543 -10.504036 -2.2561455 -6.409321 -3.7411253 1.525871 -16.730227 -2.511496 9.548888 0.022607107 10.178085 -7.99145 -6.308921 1.6836435 -6.408695 -1.2529778 6.970787 7.8271613 6.660569 -7.12189 18.750347 -2.985109 9.551842 -3.3528924 -11.576736 -0.39113283 -3.1373754 -12.389127 -1.0960581 -3.8260713 4.3616347 -0.19328724 8.481179 8.928865 4.5626264 6.9282913 7.1225686 5.338012 -9.760738 2.5393035 -3.0621474 1.0885456 -3.3306167 -3.2588167 -14.017854 0.7768378 16.236319 9.207025 0.96126485 -2.0057535 -2.5998049 4.4659386 -1.8263443 -1.0874778 -3.8941278 -5.6804805 8.264362 -2.5373154 0.5855047 -0.7553242 7.792448 1.0672597 1.0075142 -8.839437 -2.1806471 0.5952764 8.8140335 2.725067 -0.03213667 4.435444 4.0564337 15.901206 -7.9956417 3.9690359 9.612336 7.1649714 -1.5777054 1.4075145 -2.0663724 2.6323335 -0.97523886 8.438699 10.4128275 6.7775164 6.284743 -5.75384 -0.15172887 -12.599866 7.7006464 3.521179 1.3888823 4.2990375 12.629335 -5.72525 8.516486 -10.163863 -1.8731744 1.5257946 -0.7409923 -1.0824751 5.0045304 7.691534 11.932773 14.777303 4.97666 -9.217777 -1.2685598 4.3776646 -18.782364 8.642423 12.472687 3.3486578 8.24133 15.325443 -10.084307 -4.7983546 6.1342344 8.433335 -2.1663384 6.6495686 4.8882303 16.453169 -0.6130158 -9.472359 2.3233626 -0.6234034 5.575366 13.758816 -19.154743 -7.0382943 13.9709425 -10.152203 2.6082325 4.3442197 0.3602816 -7.4778175 3.6202269 -8.0612 5.2698097 7.8914604 13.583367 18.93441 -0.6394346 -12.957505 2.418546 -8.289915 -9.601814 10.286569 1.9757568 7.3140974 12.862373 -6.4334226 9.985237 6.5672464 11.917328 -2.5133054 1.6840599 -3.4195027 -1.0807444 17.309576 6.6271443 -16.772318 -17.304321 1.6596056 2.1173348 -5.85547 1.6727057 9.417759 6.062177 -2.7352564 1.313549 6.492161 11.8349 2.304627 16.420908 -4.222711 0.08950717 -0.8753332 0.8324447 0.85819614 9.708334 7.051798 2.81011 -9.746113 -1.7743608 4.049254 5.043534 1.721442 -10.554786 0.972263 1.0287803 -0.8726817 1.6656079 -6.871955 -1.9761994 7.8669767 -12.838516 0.6275872 -1.046756 -9.756723 -2.6387315 10.898305 -4.153929 -4.630526 7.735315 -7.5627956 6.012174 -23.802263 3.1858923 -6.2237353 -0.0883956 -8.694465 9.210498 -0.05638708 2.4135883 -7.4382806 -6.597276 0.50228 1.9592077 15.233411 0.791187 -5.3918176 2.1994634 -0.9987651 -4.121131 5.195638 -2.9311259 3.7618375 4.4240417 4.9106426 -3.2349875 -5.18316 9.35681 7.171794 -2.0293853 -1.7348691 1.8089063 1.8409524 -3.8802063 7.1486974 -9.816425 -9.084317 -6.3446875 2.1877573 -7.2232323 -1.200233 -6.7736597 8.378214 -0.46604353 -0.41623485 -9.604669 9.245834 -3.5480556 -7.172337 -6.083656 2.8468583 3.4167457 0.14988406 13.843672 -6.179628 -6.2535024 10.02009 -5.5294476 -6.984606 -2.2608109 -4.5044484 -3.7942648 10.902434 5.8002276 3.1909914 -1.8133433 7.9651237 7.5863075 10.8429 4.105853 7.760271 0.48705003 5.666098 -9.676883 7.900763 -1.0490451 5.231985 7.298059	Dodecyl palmitate is a palmitate ester resulting from the formal condensation of palmitic acid with dodecan-1-ol. It is A wax ester synthesised by retinal pigment epithelial membranes. It has a role as a metabolite. It is a wax ester and a hexadecanoate ester. It derives from a dodecan-1-ol.
9875999	-1.8566394 6.39918 -8.970476 0.6443474 -12.563026 -5.768313 -3.4476082 1.7997758 0.3022887 9.066789 8.739119 -14.355732 -3.0583699 12.778898 -2.7258706 -0.96419424 15.023171 2.3983731 -22.760761 10.506852 -14.309116 -12.032165 -13.719472 -9.798005 -11.651335 3.2187452 -0.20094195 22.359207 -5.537678 -12.439354 2.286967 -6.0119376 4.9950924 15.719322 17.879671 2.4856772 -2.6523197 3.1718779 -3.54005 2.8295088 -6.393677 4.791678 6.7677956 -4.153362 -8.257075 -6.255133 7.7308736 -1.7572894 -0.2542215 7.4360485 11.482759 -3.1431932 9.148735 4.093847 2.9771087 5.693585 -2.5121157 1.719378 -6.331071 -3.342995 5.3518767 -7.303536 -0.39627922 18.07215 -4.398128 0.025888681 7.872848 9.421309 4.958476 -0.9515636 -5.4913564 5.6323423 -11.409002 -1.551847 5.3258367 -8.877847 -9.945131 20.07878 10.832273 12.159275 -10.734241 -8.861857 1.8583534 17.239443 5.937022 -8.789799 10.192997 -4.229538 28.331099 -16.414158 -1.9339402 -0.9647043 1.370534 4.719857 -10.77721 13.562957 2.8436558 -0.47575128 1.1934721 0.93104887 4.389226 -10.494954 -18.112663 0.6592473 13.241304 3.216784 -1.2339292 -5.468912 -8.474997 21.51074 -9.018846 -0.9172462 -6.4750996 -4.497306 15.453482 -7.1467896 0.44909877 2.0529635 13.395732 12.929915 -0.009722382 0.9373846 -15.698743 -3.685432 11.596503 -21.962524 26.012486 11.721878 -2.205757 18.846962 13.707521 -3.3038137 -24.9645 16.623207 26.154062 1.3162338 15.757046 6.4153047 16.466436 16.438665 -5.3238826 -2.9086664 -0.19436905 13.278309 17.559858 -7.4791493 -13.170626 23.62876 -9.981261 -1.1810359 3.5023777 -0.40453637 -23.589172 4.654623 -2.8740585 -4.301895 19.110022 8.580803 14.104084 -12.151451 -16.021774 2.9544506 -26.490763 -5.00824 -0.50626683 -14.77566 31.634224 16.106255 -14.559821 -5.450116 0.57147294 9.938418 12.038868 -1.6659223 -3.8091497 -6.4037333 6.853688 18.346035 -6.42037 3.8805773 -1.197757 1.9288688 -11.902744 -2.5494537 9.5584 -6.6359067 -2.150709 8.312462 4.0252805 2.9561286 12.695845 12.416853 10.131853 -3.3940434 -0.009496119 7.1344347 6.83441 -1.2931424 4.23448 7.221249 2.075177 -10.605747 8.668886 16.196293 5.062964 7.5705404 3.3879118 -7.8754826 -1.0770653 8.86089 8.34056 -0.4306683 4.6462965 -2.3312774 9.382781 6.1979074 -0.57995564 -2.5637062 -4.742891 3.5841465 11.378262 -14.642017 -7.1363745 0.038926452 -17.981789 -9.650418 -3.977202 -7.5416102 -6.1122365 2.8648689 -1.5341375 3.62623 6.349884 -0.098521665 -1.401507 0.2427679 5.67899 4.3338857 -2.8698466 -8.258938 -3.4398146 -17.121254 -12.280364 1.3693947 -1.9290433 -2.9402466 9.100773 1.6130997 -10.462963 -4.615516 17.938648 9.667378 3.7217453 9.922868 -6.757394 9.31536 10.038834 -16.73685 -3.0804281 -3.8224003 -11.871944 -3.8086572 -14.372444 -1.1426477 -10.062003 -4.373153 1.7488537 -2.4625902 15.406055 5.074128 0.90823156 -9.67805 -2.878348 8.377908 16.099054 -5.0922933 -4.482564 -2.870863 -4.777849 -10.030879 -22.155413 -7.477316 -12.163678 8.90817 12.015878 -13.323934 -12.796733 -0.62845224 17.275324 7.2220764 5.0698853 -9.919608 25.918018 -7.5605583 3.0514898 -20.70416 4.7190833 -3.062522 0.9364722 11.410571	Diperamycin is a 19-membered cyclodepsipeptide that is a hexadepsipeptide isolated from the fermentation broth of Streptomyces griseoaurantiacus MK393-AF2 and exhibits potent inhibitory activity against various Gram-positive bacteria including Enterococcus seriolicida and methicillin-resistant Staphylococcus aureus. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent.
7902	-1.2943792 0.8504838 -0.7346275 -0.42869473 0.67760724 -0.07976678 -0.10783522 0.80522805 -2.0276148 2.3643594 0.99192464 -1.737508 -0.45055866 1.3624845 1.632518 -0.7234595 0.6819615 -1.2201463 -3.4513865 1.2970464 -1.1832688 -1.5425636 -0.92949 -2.4809792 -0.19588289 1.6783003 -0.14551502 1.5354329 0.6777457 -3.7592525 1.2688621 0.29029375 -1.8372304 2.9003654 3.0793865 0.54914135 -1.9366283 3.7731154 -0.2757314 -0.5930721 -0.77175343 -0.92007565 0.4780051 -1.313165 -0.9657322 1.1066997 0.34588692 -0.63082397 1.142405 1.9944129 0.1822606 -1.9467527 1.7415264 0.19203676 0.5284196 -0.32368174 1.1103408 -0.3588605 -0.6220299 -1.4879898 -2.5308752 0.4783628 1.8124205 3.1652985 -1.2498363 0.15362957 0.004917413 -1.7004132 -0.85666555 -0.80192137 -0.69958407 0.19227046 -1.557547 1.1682746 -0.78501916 -0.35062587 0.38643646 1.3860325 1.8249367 0.21798566 -0.9217036 0.24393997 -0.80359876 0.31352752 1.582158 0.70991486 1.7922077 0.9430021 1.6755142 -0.3167763 -0.3740181 1.1533988 -0.4913115 -0.61260486 -0.31425887 0.0014594868 -0.7534719 0.38435626 2.3308063 0.18656716 0.04290212 -1.006126 -0.24060306 0.4867107 -0.7496589 1.6867548 0.28413856 0.030624941 -0.3172258 0.60013527 -2.8518581 -0.06189385 -2.7601206 -2.7730656 0.9584584 -0.6566379 -0.4964171 2.4765697 -1.3849323 2.0030203 1.8617921 1.2641448 -0.94274986 0.9571842 0.71785605 -3.459948 2.5692327 1.7472106 -0.2729665 1.8037952 2.8970642 -1.109838 -3.400631 2.0864334 1.651455 0.822158 0.6714814 -0.4334718 2.7256248 0.08999568 -3.1314204 0.8788139 -0.21281728 0.055463336 0.9867852 -1.3959509 0.15944463 1.2172436 -2.2325575 1.4045601 1.1034006 -1.459414 -2.1135592 1.8917395 -0.6764017 -1.3619822 1.0976944 0.12048036 2.8812456 -1.3754703 -1.7192357 0.030080434 -2.8567448 -0.30343616 0.59119713 -0.10625174 2.8310118 3.0663927 -0.43621868 2.2825034 1.7508857 1.5476453 0.8840611 1.636826 0.17284228 -1.8058549 2.191956 2.1594906 -3.8605628 -1.3177738 0.3285226 -0.4083662 -2.0671813 0.550949 0.89861023 -0.74884725 -0.4341407 1.5690899 -1.0567048 -0.0102025345 1.6377099 1.3679713 0.09459236 1.6119024 1.2349905 -0.20509364 0.23152529 0.32818735 0.080893576 1.660469 1.3320162 -0.8333757 0.8467624 0.04081866 0.8113788 -0.886094 0.06067095 0.6031905 -1.1463387 0.42139736 -0.37544447 1.18574 1.7729204 -1.274419 1.3062432 0.7598211 -0.8904308 1.6680672 0.48679656 -0.298993 -1.145458 -0.5065474 -0.6154079 1.5294939 -1.546464 -1.2752142 -0.28829685 0.9257512 -0.15258008 -0.37863535 1.0101826 0.54868436 -1.0445292 -0.06625974 0.15232494 1.5646722 -0.77250725 -0.60726726 -0.6654295 0.10289262 -0.37491098 0.49492157 0.8135185 -0.33055258 -0.5393693 0.6265237 0.46860644 0.20130119 -1.156408 0.8112803 1.9072379 -0.7657272 0.5815356 1.7579336 0.5338231 -1.2476474 1.3232123 -2.2000942 -0.4403504 -0.677272 1.0369356 0.005385965 -0.5312345 -0.41615483 0.80048543 1.3430183 2.1843677 -0.3408619 1.9635903 1.6740615 -1.1208844 -0.6687469 0.8081511 1.1836776 2.8926098 -0.23669612 -1.2872878 -0.11774585 0.89937603 -1.9242915 -2.8111136 -1.018378 -0.7252623 0.3420605 0.9723892 -0.64298797 1.8334574 -0.6587413 1.5777261 1.6687036 0.62770224 -0.312983 1.9224043 -0.3845812 0.24374199 -3.7293606 1.18382 2.0196872 2.279409 0.4488778	N,N-dimethylethanolamine is a tertiary amine that is ethanolamine having two N-methyl substituents. It has a role as a curing agent and a radical scavenger. It is a tertiary amine and a member of ethanolamines.
169148	-0.8106837 1.3466101 -1.9793037 -3.4159265 0.7837116 -2.248216 -0.550212 2.724668 -3.469773 2.560243 3.0491748 -5.1133733 1.6987187 -3.004259 -0.11966351 -2.370608 -0.723688 -1.5272039 -6.0433826 3.0220377 -3.9034693 -4.0772743 -2.9873948 -5.24973 -1.8490266 2.2758696 1.9693676 1.8055769 -3.231326 -5.9605746 5.6307763e-05 -1.3486848 0.6609759 5.3165193 2.167769 3.6355436 -2.0551925 5.1893954 0.76981455 4.490094 -2.6067495 -0.12002671 -2.1266496 0.021511734 -3.7927208 0.14480211 0.375714 -0.1813983 -2.4833808 3.7350507 3.344741 0.5013768 1.0298169 2.2621157 3.5845437 -0.61761916 1.7572968 1.6029677 -0.36938095 -2.399008 0.94206417 -2.809033 4.747306 4.541953 -1.8749264 2.3513196 2.1461115 1.0801041 -1.3332051 1.3592067 1.30493 2.1744251 -5.299496 1.1378667 -2.6354513 -0.76283956 -2.373875 -0.4554547 1.0228655 3.8297715 -4.759692 -2.5144048 -2.210547 4.8262677 1.865023 -3.2070034 -0.12434529 1.8580434 4.1365423 0.45616078 -1.4048808 1.7117277 -0.4992618 3.8788428 0.24357796 0.7500524 1.1199222 -2.2369301 -0.12752432 2.1509085 2.5177736 1.7420735 -2.2383666 -1.1273348 -0.8077744 -0.7292377 -0.4491344 -0.2725447 -0.6556334 3.8936632 -3.672913 -0.51740885 -4.389989 -0.25218534 0.6780495 -1.8633268 1.4741901 2.3035076 0.20134678 4.2329135 1.8617959 -0.3562045 -2.4497068 -0.94890153 1.3644147 -3.101494 4.871147 3.6996355 -0.55535007 2.6161191 5.03242 -0.7883489 -2.5226502 3.839393 1.4396622 -2.289792 -1.6558889 -0.4315763 7.5339704 -0.24382609 -1.2529193 -0.93904257 1.2192646 2.6884267 5.3099422 -6.4464707 -2.7056694 4.6605935 -4.352883 1.0368229 1.0039442 -0.9204003 -1.9220194 2.4629815 0.08935067 -0.04732314 4.3733463 3.0614216 3.4366782 -1.0818756 -4.4581585 -0.54256445 -3.0096676 -2.6342766 3.1634061 -2.8446207 5.460051 4.095095 -3.0024445 -0.69365156 -0.7316006 2.393245 1.2834939 0.33194858 0.022929244 -1.4320037 7.420238 4.354779 -5.9343667 -6.6337385 3.2139726 -1.4701124 -2.0804625 0.8546921 3.7741334 2.8902206 -2.1587553 -0.51574874 2.1156085 2.430005 4.2312646 3.7346408 0.16853955 -1.6089976 -1.9056982 0.8745183 1.3248072 1.2483166 2.178672 -1.4683102 -3.6492252 -2.36973 1.8651478 3.112383 -1.3073304 -2.2743526 2.0842955 1.1264229 2.5702548 2.1064804 -0.7437619 2.1492457 1.2327483 -1.1087377 2.3119097 1.7561786 -3.817735 1.0077833 2.5469844 0.14788957 -0.60749024 1.7045103 -2.7889183 1.5962025 -6.3951783 1.1024474 -0.88581634 0.649172 -2.6787968 2.9318461 -1.7900966 2.8930001 -4.3274813 -2.9561677 1.1425408 1.757299 1.1889172 -0.5242037 -0.11828893 -0.6181124 2.259664 0.5856085 1.4469591 -0.556001 0.20945032 -1.8079652 0.9673502 -2.2672555 -2.153847 2.3503401 3.7031093 2.062979 1.0370522 2.2378833 -2.6056285 0.36900952 3.605539 -3.9727738 0.55015785 -0.79149735 0.9896711 -3.4539514 -1.6125305 -2.0679584 0.75822055 0.79475415 3.2983415 2.3639872 4.042635 -1.4074444 -2.2923431 -0.528393 3.1568809 2.592401 3.292901 -2.6259143 -0.8205447 0.56527275 0.66102874 -0.628011 -4.4070473 -1.628891 -0.6664459 0.7782482 5.436095 -0.92934877 1.1284312 1.2915871 2.1900115 -0.49428847 6.487609 -1.6841266 2.727235 -1.4048009 -0.6914666 -5.0279384 0.7005426 2.2602358 3.374033 2.2393024	N(omega),N'(omega)-dimethyl-L-arginine is a L-arginine derivative having two methyl groups at the N(omega)- and N'(omega)-positions It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of guanidines, a non-proteinogenic L-alpha-amino acid, a L-arginine derivative and a dimethylarginine. It is a tautomer of a N(omega),N'(omega)-dimethyl-L-arginine zwitterion.
53493852	-2.0399525 8.057858 -4.973145 -5.8268294 3.1297686 -14.1560755 -8.018633 6.0923424 -6.7658367 3.951097 7.1461606 -12.203482 2.9268885 3.3441346 3.8730881 -3.2349105 3.905307 1.027619 -15.108469 6.888083 -6.7438536 -4.654733 -0.86749285 -11.595113 -0.016431734 -0.88166374 0.0160309 9.789025 -7.2408795 -8.365488 -2.5954874 -2.580378 3.9141312 6.8130064 1.1850774 5.4435005 -1.4180957 5.988667 1.2959708 6.078433 -4.749555 3.2329879 -1.5099931 -4.4138627 -6.3050036 -3.8982465 5.71354 -1.806717 -3.2981534 7.3155813 8.422551 2.0494547 3.4410512 5.733322 2.1530302 -3.0637305 -4.8553677 -6.0978284 -4.9897356 -1.7362299 -1.6150724 -2.7111583 1.7279621 3.0303552 -4.5166826 5.4913964 1.9102327 1.7256317 -1.3081604 3.9246762 3.8722758 5.206883 -6.862528 2.3749962 -5.397717 -2.9825232 -8.897815 4.3988347 7.384025 13.448324 -2.3702693 -6.912716 -3.7111561 5.414582 0.06486439 -4.0484 0.75934047 1.2439992 9.9392605 -1.4799162 -2.246433 -3.1719217 -3.0835357 4.700221 -0.080738485 -0.5151377 1.0833561 -4.5070314 -8.604208 1.3019325 -0.46913075 -1.4250052 -9.663576 -5.3542686 5.9235497 -1.39406 1.1884207 -6.801569 0.14497317 5.4635468 -4.51055 -5.1861515 -7.402064 1.2173343 8.894027 -6.4577627 7.4266396 2.8874843 2.3492322 9.537532 3.221969 -2.786116 -7.675533 -2.188353 8.590371 -9.077138 10.420581 12.7375555 1.0450666 3.732915 12.020043 -0.582826 -9.76388 6.374525 8.284449 1.4040537 -4.820726 -6.2739563 8.873987 6.8172097 -4.0776157 -3.262452 0.8809415 6.4160357 15.6939335 -11.183162 -3.2207806 5.6846943 -11.222652 3.4052346 10.375072 -2.3866458 -12.17655 1.6903977 -1.0146728 0.9029471 9.205976 2.075874 5.8498454 -8.629971 -6.959688 -0.22272962 -3.4663563 -6.5959 8.075775 -8.217527 15.428477 6.6225743 -6.3436995 -4.7821846 -3.277496 1.9439268 7.2618475 -0.09169393 3.8433266 -5.2127466 9.130533 4.7352977 -9.939677 -7.8713527 11.643884 -3.283293 -9.02473 -1.5326569 7.8202987 1.5615094 -9.250869 1.8390865 1.5225328 4.5638676 14.873232 2.2963765 1.1687441 -2.4318562 -10.879232 0.6666704 7.5789666 1.7664257 0.4362479 -3.3834066 -4.7160683 -14.107003 2.6768553 5.000007 -0.69026977 -0.71127486 3.9782915 2.214855 9.644377 6.8031263 -3.0044398 8.592769 3.003047 -2.980964 8.884053 3.2879343 -7.066693 1.5158029 2.7062788 -3.1109462 1.8314506 -6.7387605 -9.698294 -0.97674143 -14.247444 2.467892 2.9832008 -3.9259868 -2.9419808 -0.1859424 0.91122705 8.761783 -3.623088 -3.1756415 -2.5121946 4.290679 2.206759 -0.21002534 1.137358 -0.6002211 3.8904889 -3.6142352 -3.5728054 0.56870043 -1.0021981 -6.8348556 4.840874 0.94133085 -4.0310936 6.829399 7.364742 5.7717896 0.7618836 3.06703 -7.2529573 3.0792615 6.341062 -9.592603 2.5340955 -6.604848 1.4071325 -6.718575 -6.4277706 0.40244812 -5.758968 -0.40746543 -0.038521223 4.5589876 4.1774015 1.4915756 -1.4761884 -1.6181378 3.2490652 12.340629 11.311745 -4.9195147 3.1342695 4.4099646 -0.33269054 -0.97000873 -8.966445 -11.012699 -4.839481 5.0357156 7.075374 -5.818953 6.198552 -1.5398253 5.5470476 -2.8136165 7.547656 -0.59875464 8.68318 -3.9934068 1.9454722 -6.880543 4.0702415 -0.10545103 5.070285 7.2648287	Herdmanine B is a N-acyl-D-amino acid, a D-arginine derivative, a member of guanidines, a heteroarenecarboxylate ester and a member of indoles. It has a role as a metabolite.
7650931	-2.331931 4.260969 0.19656739 -3.5063577 1.3514467 -7.9541183 -2.5818088 3.9033494 -3.8159418 1.4324509 2.4551783 -4.420007 2.1828349 1.8880839 1.8344052 -2.8838038 1.8735654 2.5650973 -7.144864 5.1714735 -5.977727 -3.829952 -2.034264 -7.6167026 -1.1996343 1.7077217 1.8640448 4.9261026 -3.6082497 -4.8034186 -2.8055916 -3.0089326 2.6031966 3.653322 1.7527709 4.2320013 0.9008907 5.855765 -1.0595787 5.693421 -1.8497827 -0.82340324 0.38373452 -1.5452992 -5.837985 -1.2040257 2.9666128 1.4270036 -2.3965049 4.2218275 4.8187075 2.3570511 2.4322898 3.7833056 1.2763247 -2.675296 -0.6615248 -2.3404706 -2.4535813 -1.2270381 -1.4964902 -1.2404338 2.9034462 3.2126486 -3.0350113 3.6361098 -1.1197178 0.94028264 0.89977145 0.7076987 0.12225713 4.7682743 -4.3755956 -0.046912644 -2.4571803 -1.0018469 -4.3018537 1.6062554 2.137247 6.7015524 -1.348558 -2.6960552 -0.5920127 3.4563928 -0.11185546 -1.4412414 2.0798683 1.0817665 4.2060647 0.2501018 -0.45097816 0.48328456 -0.74717164 3.282755 -0.08376653 0.7780571 -0.35291308 -0.8497454 -5.883953 0.6793663 -0.48130134 1.0414202 -5.0470734 -3.6896443 1.3782893 -1.4616615 1.4518634 -2.801262 0.59279674 4.1801944 -0.93586713 -4.5260983 -5.885788 -0.016505275 3.4123883 -4.5253754 4.996886 2.879153 1.690514 7.078419 3.1727686 -0.5858567 -5.7929053 -0.47021264 5.868562 -6.86927 6.1606817 6.632315 1.5496246 3.581357 8.932455 -0.6607851 -6.929124 4.416439 7.415485 0.58758396 -2.4596376 -4.9172835 7.8167753 4.3416924 -4.049834 -0.15329692 2.2517788 6.2510424 10.287534 -8.416385 -1.7996193 3.1437235 -7.4951787 3.333694 5.2913017 -1.54116 -10.075224 1.6644527 -1.7664992 -0.2088237 6.5883784 1.728899 5.770303 -5.7826986 -5.041577 1.0676823 -3.5579357 -5.8993254 4.0549035 -5.3909197 7.632962 3.8791401 -3.132668 -0.71655947 -1.9495717 1.325462 3.921903 -0.74909884 1.3566614 -3.4501643 7.959856 4.0950227 -7.1643577 -6.6865344 9.210572 -2.561381 -3.6063712 1.4418238 7.2514 0.88494545 -5.524999 2.564695 0.42350972 2.4680264 9.733258 3.3696377 -0.32039526 -3.4884033 -5.351558 0.8487054 4.0374193 2.1912646 0.35011944 -1.9772125 -2.582919 -7.5198193 4.211574 3.1655054 -1.687337 -1.5613437 2.7660534 0.8953247 4.8961744 4.1774893 -0.526691 5.099381 1.5818539 -1.4124169 6.239653 1.3656212 -6.720797 0.4984614 1.9850001 -2.581521 0.8638593 -0.53353953 -5.384944 0.17266531 -10.67593 0.48097748 -0.060409218 0.53035396 -1.4062661 0.42743933 -0.047133893 3.6960201 -2.9484332 -2.5513146 -0.14471994 0.51624894 2.735777 0.38143063 -0.48327082 0.98064286 3.3864377 -3.5791223 -2.7407486 -1.6438198 1.3499848 -3.7140348 1.088562 -0.7490281 -4.2167883 4.361663 5.2883825 4.99547 0.95321715 1.5505857 -4.9854484 -0.20486431 5.8926964 -7.297991 1.2038798 -3.9605284 -0.57846236 -4.9578567 -3.858069 0.5877688 -2.6470869 -0.49403587 2.2777052 1.3832746 3.8124223 -1.1606183 -0.75237817 0.0566717 3.313031 7.391664 7.948212 -1.2619627 1.0997151 1.584072 -2.2011917 -2.690813 -4.808338 -3.9222953 -4.3606396 2.82204 5.4345875 -3.292673 3.151894 0.0222909 5.344858 -1.6424785 7.4370947 -0.6613591 6.119633 -2.9519494 -0.21858744 -4.0196548 0.7936455 -0.0339834 5.0185814 4.1563835	N-[4-(indol-3-yl)butanoyl]-L-cysteine is an N-acyl-L-alpha-amino acid resulting from the formal condensation of the carboxy group of 4-(indol-3-yl)butanoic acid with the amino group of L-cysteine. It is a N-acyl-L-alpha-amino acid, a secondary carboxamide, a thiol and a member of indoles. It is a conjugate acid of a N-[4-(indol-3-yl)butanoyl]-L-cysteinate.
54740344	-1.6172866 4.7076716 -5.176861 -17.084326 -9.381874 -7.4319973 -9.363768 8.170055 -7.5214396 14.231479 14.1058855 -13.238193 11.987114 10.029363 9.821322 -12.842091 9.968885 1.1638217 -25.277918 -9.3596525 0.70707846 -11.214218 -5.591314 -20.097212 -6.307162 -2.1902041 4.9515367 31.853392 -10.046458 -12.922087 -2.4792652 -2.1609488 7.3667226 5.734497 15.571536 11.425105 -1.1311644 9.675952 1.5833788 0.90404475 9.691576 -5.678097 -0.67638534 -16.464993 -12.184491 4.470453 2.8779953 1.1982689 -2.221775 11.24808 15.035139 -7.6666946 16.50219 18.454037 9.724042 -4.959303 -8.407276 -7.8049335 -3.096675 -12.282403 7.716419 -12.787736 -0.7133472 19.213717 -8.015982 6.3661404 6.3545003 -5.6417003 13.640853 1.868105 11.071588 6.691294 -19.767416 3.259529 -7.9062777 -0.050268337 -14.067322 7.7167835 12.0329895 -4.910477 -10.7814245 -2.1485138 -5.599643 7.769264 4.940661 -0.6349145 -0.34339365 -5.3730536 15.337382 -4.453366 -3.4724705 5.2867646 17.289198 1.984587 1.7315097 0.19233754 10.95724 0.0024172515 3.636792 -3.061523 4.7575116 -5.7263837 -16.23872 -9.376351 -7.2763 9.046308 -1.3788139 -5.673009 11.183646 7.6543508 -6.0841727 4.3066263 -21.542747 -3.96901 -3.3755949 -8.587395 -6.0948415 7.1893497 11.0395355 24.398844 17.879805 1.7018561 16.09136 6.603087 5.962742 -29.01442 17.249605 17.82848 -4.981933 15.390231 12.835565 -3.2842567 -20.79397 10.989363 19.792156 -1.0776597 -3.6047368 4.1472673 34.71012 19.589056 -15.451924 -0.4501246 -4.698384 13.470064 13.511699 -45.127426 -6.383526 4.7389455 -26.57531 4.8744445 -7.7119017 -2.921415 -32.693054 13.200872 7.082407 -2.7225358 13.841982 20.285358 28.472158 -13.910146 -28.154217 6.4507895 -3.6746817 -17.708094 10.091496 -4.42474 5.113195 20.899202 -14.276201 3.5487392 7.6048594 17.787565 0.5009699 6.394524 -9.151154 -6.265522 22.612822 18.062998 -12.488133 -11.117275 3.8524902 -0.46967798 -16.843554 -3.3701777 16.860065 4.405733 -13.082419 3.847036 1.2738789 5.88859 2.1678457 21.396748 8.213878 -5.943087 -0.764172 1.81446 14.2487135 0.009805024 4.753894 7.3998327 -1.2946199 -1.5601262 8.927111 10.521824 -3.8248415 -5.10045 5.9840145 -8.535596 7.5629425 2.2708163 -13.617742 10.743788 1.9649795 -17.9777 11.806991 -5.3853045 4.445106 -0.44808832 15.509742 -4.9042997 1.7402833 15.434835 -17.149508 8.683997 -26.08627 11.846069 -3.0150213 3.7822359 -0.23617259 2.6616447 3.9621987 8.338283 -8.084904 -12.978527 6.001695 3.1262996 4.9384685 -9.857776 -7.205944 -14.460664 -2.7795815 4.698152 -1.8503767 -6.261255 -4.7565584 5.0826774 2.839335 0.9348157 -8.556725 16.58478 6.412286 0.5883769 3.6184046 2.439501 0.7592336 -7.230551 11.679244 -12.351127 -4.290442 -9.172251 -3.6553645 -22.608673 -10.3609 2.8296413 -3.0590932 13.457171 6.728539 7.2914433 7.9735823 -3.2905307 -7.920017 -6.4161587 9.089341 13.511823 4.4045067 11.0647955 0.9662605 5.62373 8.5224695 -1.2610118 -24.561453 16.421705 -13.867806 -0.8553395 14.571393 -4.63828 -0.18424779 -2.9794202 21.407356 14.242288 16.923706 8.210116 12.757353 3.0957701 0.42025155 -12.658444 5.7925096 7.8630466 6.8394704 7.1816397	3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl component is specified as octaprenyl. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoic acid.
86289645	3.3213165 13.460517 3.6951015 -6.485509 1.3885074 -16.702578 -1.6624098 5.6215577 1.789139 6.34412 6.5671506 -9.670504 -2.9518661 2.9456651 0.9922377 -3.2751956 4.271282 2.6048818 -23.0553 6.6295867 -8.502909 -11.16571 -4.7710004 -13.727428 -9.878052 7.946676 2.1822956 12.393191 -4.911036 -8.640893 1.1460447 -4.609196 -0.69242287 10.803826 18.299126 6.0208235 -4.270225 17.128002 -1.408591 5.590934 -8.084588 -5.812776 -3.9691412 -4.6211085 -12.983867 1.9523118 -1.5251429 6.614892 -2.1753304 15.364817 12.8286915 3.298896 11.0757885 5.4650617 13.184502 -7.1653485 -0.86282647 3.975729 -3.082643 -5.9842525 2.0787914 -15.204883 3.5720897 16.799633 1.5041387 0.88422155 2.5378904 0.01420629 4.524319 -5.8719606 1.5474654 2.1999402 -11.491079 8.097326 -1.5567648 -0.3880245 -11.1283655 12.996795 2.8525236 3.8864589 -9.742163 -5.86208 -1.1305783 8.325896 2.673595 -1.4321624 9.505555 5.273071 16.824183 -8.942273 1.657624 3.1967723 6.651292 -0.5889801 -1.011381 -1.6165093 8.472388 0.34278044 6.934915 4.2561355 10.967023 4.865813 -12.584174 -2.332049 -3.7561157 4.8519597 0.99609894 2.579576 5.0301285 10.789136 -9.245733 5.1622815 -7.651807 -2.4654183 8.118552 -3.9751885 -5.7310176 6.8639092 11.68751 11.896862 16.711998 3.76289 -13.05748 -2.0910938 7.0252967 -23.919498 15.783147 16.70455 -7.0378923 13.368723 11.367107 -3.5204492 -10.126856 10.761212 20.28557 -1.4404819 7.484799 0.58198345 21.187193 8.147318 -9.218089 0.7573378 1.3342341 6.085427 22.263292 -19.053503 -7.8076587 18.830477 -15.798011 2.7213316 9.06173 1.9473121 -14.918274 4.2638965 -4.6586885 7.0355897 16.224741 16.297003 24.70749 -5.445721 -19.409466 4.472969 -10.699956 -6.8858337 10.506843 -1.5213416 21.170649 11.798138 -11.183853 6.5009494 9.657335 15.524724 3.4420083 -0.0016445667 -3.310578 0.50783855 19.868065 10.25697 -10.802895 -10.11678 -4.457054 1.9080458 -10.229011 1.1262411 8.469254 2.1748877 1.651374 -3.5302174 5.817165 6.535476 5.466416 17.038607 0.5503395 0.6140673 0.63594854 6.1376166 4.298703 7.0590377 3.1327786 1.9909542 -6.25078 -1.3164501 7.224502 9.236362 5.6779895 -5.131528 -0.511534 0.20489703 2.8790977 6.685219 -1.7456609 -0.21046314 1.1837534 -9.0333185 -2.3612206 2.201783 -6.6776156 -0.832708 14.115482 -7.088411 -5.335267 4.050834 -5.216155 10.116094 -19.62772 -4.001966 -10.181543 2.1542392 -2.8175838 6.8436346 3.3617294 4.717724 -3.826641 -3.7294881 -0.29987285 0.09671001 18.232492 -1.6083411 -10.802435 -4.3095083 -3.2131615 -2.86165 2.320141 -3.8487763 9.535218 4.0810523 -0.3465674 -5.140965 -3.4158518 7.194869 8.227476 0.779675 -3.5285974 5.1048803 5.759378 1.5723888 6.105056 -15.572798 -9.389246 -0.32514858 -1.0345795 -7.775613 0.20409271 -4.6680565 7.7700944 -1.2334589 5.50772 -4.511813 11.250174 -5.132208 -4.285493 -1.3845117 1.4669203 -0.19540153 9.965282 20.703682 -5.1136417 -10.2248955 10.654028 -0.7318886 -2.3425786 -2.7750957 -4.2072487 -2.4854867 13.866529 -0.6069119 -0.115215436 -6.1052103 10.921838 6.8177505 8.648084 -2.2211914 15.495876 -2.6243758 5.4551754 -12.891826 2.3286297 -1.3122752 8.345114 6.8546343	1-oleoyl-sn-glycero-3-phospho-D-myo-inositol is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol(1-).
5464170	-4.3178897 1.9689178 -1.5810534 -2.4157825 -0.79845077 -8.196083 -6.7747817 -0.08203542 1.328387 0.7264653 10.749628 -10.769384 -0.5563873 16.60801 9.356753 0.39446265 7.4926214 -0.12238431 -15.251099 7.963684 -2.5833864 -6.9362955 1.2335078 -5.444608 0.15889536 -1.5131192 -1.836729 10.969717 -2.5739734 -2.1725786 2.2698617 -0.6767357 5.651154 5.529126 2.48609 4.8858724 -0.78972477 2.5172415 1.9597551 -3.4280703 0.31036034 3.6251547 -3.251586 -9.965389 6.3553333 -6.401006 9.131849 -7.5849924 4.495981 8.544841 6.9631333 -2.7763681 4.435354 5.626124 -0.8501322 3.953126 -7.0395784 -4.5951514 -5.224269 -3.1997356 -4.1621714 -3.8405957 -4.2860923 4.5705643 -0.27295756 -4.150764 2.549567 2.4631844 -0.10927561 7.0106864 3.4669726 -2.5886893 -0.8164345 1.8363935 -3.2071636 -5.2820597 -9.940393 14.576247 9.749914 10.25595 -0.80346924 -6.0674014 -0.8995217 -0.050772198 2.6572754 -0.8084229 -3.318081 -4.754834 13.942806 -4.5536156 -4.0507865 -6.5828424 1.0366355 -0.27860808 4.2779026 2.7794704 3.500028 1.0408981 -1.9597304 -0.070161626 -0.0040377304 -11.150608 -8.696288 -3.3119385 5.2386603 3.6531825 0.052314285 -8.732673 3.333428 -1.0705845 -5.4135222 -1.5866708 -5.115908 -0.17912361 8.81571 -4.3718147 0.49932003 -2.1939716 2.8787017 7.0739045 6.811639 0.41625977 -4.6752806 -1.3776203 9.288192 -9.298634 7.766806 4.727462 -8.395961 3.1183956 3.0586262 1.9813654 -9.760417 2.3687823 12.921745 6.5776772 -1.2848873 -3.1596065 4.32304 10.28107 -5.8069305 -3.027787 -4.8131657 5.1466427 11.000265 -8.896447 -1.8687451 -0.022097468 -6.7527566 1.3296354 9.212989 -2.2695057 -17.169584 4.3184533 -4.5089703 4.787402 8.2104435 1.3283648 1.5709965 -9.7741995 -6.293721 1.3680018 -2.0124798 -3.8230531 12.745657 -4.8100157 12.7126665 7.8678565 -3.5334296 -4.396721 2.302898 3.2952645 6.650875 -2.9462793 1.9218637 -1.666064 4.807367 3.5091832 -4.798462 3.0561826 4.332229 -1.7242044 -9.653985 -5.132132 4.8490095 -4.4813957 -6.8001733 5.3131447 0.1610772 2.3321636 3.0213292 -1.9849994 2.5065866 0.5249363 -6.753078 -1.2741194 3.9330173 -4.639936 -1.4824221 -2.1988869 2.6433482 -7.2334847 3.3103662 4.2291617 -0.8576926 -0.3723267 -2.8785849 -1.1772327 4.6183286 2.7742143 -3.8192077 6.419973 -0.3569443 -1.5051066 4.761407 1.175145 -0.7539752 6.8286366 -1.0887519 -3.4480999 3.782975 -9.287146 -5.532946 -1.0077083 -6.903455 -2.8893692 10.487196 -3.220051 2.3214586 -6.3678446 4.871619 10.804126 1.4730663 -3.5482018 -3.8660579 0.28764945 -3.182269 0.8611598 -0.41940957 -3.42249 0.24606135 -6.536951 -5.4809704 -0.8339919 3.2735155 -1.6969754 4.624827 -0.7962273 -2.1353426 1.2001044 -0.79475874 5.5741496 6.215815 -0.29881912 -3.88514 -1.656714 1.3584462 -7.7948256 2.6459997 -6.347579 -1.8048279 -7.5344954 -5.6005564 6.455588 -7.435448 0.58212304 -2.3392673 1.3505406 -0.09229989 6.2408013 4.745765 -4.6169796 0.5193239 11.5022745 11.635692 -1.9862282 6.4356003 5.4414363 4.333713 -1.55925 -12.245872 -7.1401577 -9.0165205 8.665976 8.1744585 -7.0015416 4.8696203 0.42768484 8.638904 1.427364 0.61176044 1.428463 9.952663 -3.0307806 2.8246903 -5.6308985 0.8686682 -2.2438896 2.6071117 7.3218074	Irigenin is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3' and methoxy groups at positions 6, 4' and 5' respectively. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 4'-methoxyisoflavones. It derives from an isoflavone.
86278052	0.60489714 4.345749 -3.2205176 -1.9276283 -2.8393886 -7.407733 -8.671666 -2.2862484 1.4593868 2.045058 9.93139 -8.022936 -0.18239488 16.620626 6.721049 2.647372 8.799589 0.77119863 -12.058281 8.186981 -0.47260332 -5.747148 -3.7494326 -5.7256217 -2.6815276 -1.5943596 -3.2502804 16.814816 -0.18701491 -0.8891152 5.5220127 -4.248304 4.189696 6.570755 5.163151 1.3502476 -0.50039077 4.8550315 0.7671511 -6.4176073 -3.3144298 5.4274116 1.434509 -6.912782 5.401282 -10.472154 8.003358 -9.099026 3.4061673 5.7167196 7.050645 -6.2716503 6.4779415 4.167404 1.8212672 4.156646 -8.013007 -0.31834415 -5.2833166 -2.4581583 -1.2873871 -4.2417483 -6.598778 10.4508095 0.60935473 -2.5340915 2.9970264 0.46028522 1.1023557 3.760845 0.89970624 -0.86308426 -0.89335537 0.4258275 0.65013754 -4.336535 -12.798318 15.773472 11.287981 7.1346817 -2.3942688 -4.1747923 -0.7081811 3.1924746 1.564046 -4.9571023 -0.9565388 -7.8496847 18.616516 -5.3508253 -2.9838521 -4.5414376 -1.7929654 0.30065805 -2.6406054 3.8451707 3.0532222 1.5128514 -0.7240568 -2.269662 3.90058 -13.125559 -11.050616 -3.7532058 4.0971956 5.894353 -2.9188452 -10.499635 2.3216422 3.9308712 -4.678219 0.17687736 -2.533875 -0.7812927 10.416309 -5.049654 -1.6865094 0.92219377 5.6798897 6.0686026 4.1811395 1.6874301 -1.3164098 -0.74860936 10.83523 -14.672493 11.143263 6.40127 -6.0985136 7.4650664 1.7665503 1.7460349 -13.003438 4.565106 13.133551 7.5457244 2.624447 0.058174253 5.3093266 9.548601 -5.348158 -1.4756066 -2.949674 3.6388624 6.8185296 -9.085319 -2.182116 2.4006858 -8.741665 1.3843521 2.9741395 -2.3201315 -14.771169 2.815445 -0.72207093 2.482268 6.952864 0.7484305 3.7681837 -8.042773 -9.777362 1.7582941 -3.867997 -5.06841 4.0959373 -4.0431294 12.388944 9.162351 -6.074365 -4.6129284 2.2558382 5.2237782 6.254988 1.0873308 -1.4959922 -0.86765933 2.6059415 8.09316 -4.939671 4.014111 1.2361538 2.5054152 -10.1885 -5.1054134 4.167843 -3.2088504 -6.161312 3.1481307 0.7619726 4.332905 4.844388 0.32875746 3.4172401 0.6336174 -4.5291553 -2.0273185 6.1649456 -3.8637009 0.90067655 2.3592515 4.9983315 -6.0632143 5.2145376 7.148661 3.5916927 0.12018102 -0.6904984 -0.08961046 3.7527738 6.147884 -2.9231071 1.5831693 -0.6115815 -4.8823466 3.130761 4.6500893 1.0238398 0.89281046 -1.2110558 0.26558226 7.337264 -7.977699 -6.713605 -0.83671445 -5.8250217 -6.3867135 5.97455 -3.0762873 2.4398174 -2.1353297 7.855273 7.7029705 4.6057296 -2.6614206 0.5572623 4.9487796 -2.6219966 2.0750859 -4.473994 -3.8653524 -1.5495912 -8.38539 -6.799155 -0.06699835 -0.91732204 -2.0553882 5.9004803 2.109465 -3.7954745 -2.003707 -0.25685218 8.754001 6.299996 0.48551252 -3.4273329 0.6467243 3.825424 -8.183021 0.85280716 -5.124027 -4.218427 -4.573612 -3.7039764 1.7539711 -9.749653 -1.160253 -5.164725 2.1339672 2.659316 5.7697864 2.192291 -7.044018 2.856246 13.083122 10.91614 -7.0237203 2.7026925 3.9405484 -1.0473719 -3.4834769 -17.35177 -6.0677905 -11.019443 8.089939 5.6263037 -7.5726304 3.413093 -3.0483816 6.841371 0.1579932 2.8992815 0.8530073 12.072948 -2.4776454 3.42247 -10.888036 0.052112043 -4.3810787 2.1259992 8.606434	(13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine is a quaternary ammonium ion that is (13S,14R)-1,13-dihydroxy-N-methylcanadine in which the alcoholic hydroxy group at position 13 has been converted into the corresponding acetate ester. It derives from a (13S,14R)-1,13-dihydroxy-N-methylcanadine.
83845	0.7350205 10.098318 -3.847734 -3.8453212 -5.0872526 -11.831165 -5.071626 -1.407377 3.132395 3.1489077 9.642026 -9.7454815 -4.3564973 16.880259 5.891084 1.3533708 11.192855 0.13866265 -22.432558 9.937684 -3.6364875 -12.861303 -3.4145606 -3.9283774 -3.9661505 -0.6572169 -1.5753901 14.856088 -0.8326199 -5.278944 2.8886888 -2.1404393 2.2142859 10.014697 11.167476 2.8831935 -4.4440484 6.961547 -2.2046049 -4.3736906 -5.2572637 4.0456185 0.8760764 -9.374844 1.3914417 -4.0495043 6.5051775 -3.7741053 1.1634356 11.936043 9.386791 -4.727819 6.1416745 4.323512 2.6835027 6.243004 -7.6940875 1.1072412 -6.9116464 -3.4792323 -1.348566 -4.1648846 -3.6982465 11.7046 -4.7498903 -3.2231057 4.409583 8.145927 -3.9278464 4.4104023 1.3293258 1.2924927 -7.585169 0.486472 -0.46835607 -6.630415 -12.339603 17.271122 11.608978 14.154619 -6.95261 -6.097501 -2.0090866 5.4327445 1.7008348 -6.0386066 2.0891342 -7.249513 16.061699 -6.3100595 -1.3152002 -3.7125368 -4.638254 1.3153791 -2.206491 7.026275 2.7634475 2.358262 -3.217514 -1.5238321 5.954494 -12.80365 -14.51274 -2.5378058 11.976453 2.570474 -2.9789608 -5.6759405 -2.2035308 2.6688511 -8.035237 -2.0502694 0.14394218 -1.280774 15.417903 -7.242103 0.66204756 -0.7811643 6.3634896 8.978774 6.2120543 2.7108047 -11.468124 -1.5241144 11.776897 -14.234749 14.047447 5.990895 -9.623433 5.789979 5.0422964 1.4807502 -17.399588 6.592133 19.580315 6.352813 2.790829 -2.201739 8.594366 14.51864 -7.357033 -3.0586739 -5.6431384 4.0566397 12.952256 -6.683 -8.713635 8.190458 -11.473586 2.680781 9.513077 -0.46996808 -20.783361 5.25728 -2.9062514 3.3481753 13.659644 4.6108894 1.5628809 -10.080728 -8.877537 1.3605988 -6.7226005 -2.0013382 5.2134643 -6.047163 22.187986 9.159333 -7.3172965 -7.8194485 0.45279497 6.5628653 7.5656776 -4.9666367 -2.2354927 -1.4363189 7.356886 6.1526365 -3.8115463 3.4431536 -2.4048371 -0.56345373 -11.460041 -3.5611486 3.4059916 -5.1456223 -6.560951 3.7623808 2.7488167 0.8501233 3.272711 5.4174113 2.2189038 -0.6325736 -5.7594657 0.59390664 5.636983 -4.1137567 0.6533114 2.3422184 4.0373564 -7.9394817 5.454052 9.171482 6.243972 1.7084107 -0.95170736 -2.1042151 5.817688 5.4987745 1.5639896 6.622877 -3.976569 -2.2069008 1.8783352 3.7653215 2.2406113 4.7876363 0.025045365 -2.029441 2.062192 -10.028132 -1.0602125 3.3065581 -9.042558 -7.894203 1.2016981 -4.6751547 3.3599613 -1.700147 6.275943 8.926781 4.2011213 -1.228974 -2.450053 1.7247285 0.027615033 -1.0319959 -3.5748894 -8.743137 -3.4107947 -8.256394 -6.837763 -0.28078014 2.5768442 -3.5524747 2.224854 -1.4600145 -1.8514715 -2.9517255 3.2713273 6.0985484 2.3544328 4.477767 0.59242046 1.9409139 3.9579978 -11.502206 3.0184703 -1.59906 -5.058007 -7.386392 -7.2308235 1.4094467 -4.118413 -0.45829475 5.3504834 2.8512435 5.435792 3.1731322 5.201374 -3.77213 -0.96881366 10.438777 15.189654 1.3185129 4.8967385 2.1259017 3.0997217 -2.273598 -14.160361 -10.929614 -7.191811 9.377522 8.86813 -11.121895 -1.2537801 -1.2636847 12.806297 2.2913547 0.54774845 -4.252067 17.308332 -3.827497 0.999575 -13.476495 3.1784399 -3.330893 4.2505493 9.78986	13-dihydrodaunorubicin is an aminoglycoside antibiotic that is (1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 1 via a glycosidic linkage. It is an anthracycline, an aminoglycoside antibiotic, a monosaccharide derivative, a deoxy hexoside and a member of p-quinones. It is a conjugate base of a 13-dihydrodaunorubicin(1+). It derives from a hydride of a tetracene.
53477791	1.6085294 2.5795667 1.7545948 -6.591107 3.4093542 -6.481469 -2.5019107 4.1742406 -5.635611 2.9692094 6.4495225 -8.611243 1.2985617 0.11747745 -1.5702986 -4.826428 -2.7584746 3.3614967 -11.264505 0.5253836 -5.318467 -6.087999 0.50907564 -9.930726 -3.0397782 7.089905 0.035591055 9.679551 -4.603905 -8.101897 -0.2728345 -7.1599255 -1.9224603 4.7615814 5.974815 6.2733793 -4.741677 14.747837 -0.112611026 9.245207 -4.252164 -7.1303434 -1.8253702 -2.0946178 -11.359021 0.64905375 -0.0027947724 1.1981207 -0.15469955 4.4721994 7.855875 1.985099 6.8735023 3.070796 6.625263 -6.267795 3.148221 -1.5924952 -1.0365715 -3.5823672 -0.7111091 -10.014122 2.5716925 10.190187 3.1734252 2.3497703 0.76024926 -0.946296 4.2501154 -3.7376194 -0.3669439 0.9330102 -6.141464 5.438392 -1.9756731 0.97167623 -4.272957 3.9902623 1.1854132 4.160772 -5.7111077 -1.9470868 -1.3478383 6.3065453 2.7553546 -1.3588134 3.5292277 4.0174465 9.61078 -3.3903337 -0.33084887 5.4267035 5.235202 -0.5517075 -1.2597249 1.1658703 3.4407892 0.3532816 4.3044696 5.3068643 4.849355 2.547755 -3.184266 -1.3642502 -11.107001 3.4914672 0.33697814 -2.5594823 3.8586655 10.064431 -6.254089 2.9449587 -9.671309 -1.4188914 2.8780525 3.7515252 0.25545344 4.2594714 4.89849 6.8019357 11.312455 0.83060724 -5.631364 -0.89821833 2.2933822 -16.942835 9.548776 12.946322 1.1514364 6.4999785 10.597792 -6.743201 -5.0230403 3.793727 5.6662908 0.06727258 3.7672617 2.002922 14.504827 0.2992701 -7.0793147 1.7220279 0.021350086 4.519596 11.934016 -13.511349 -2.123862 9.392466 -6.862635 1.2902805 3.2420995 -0.22401847 -10.736517 2.1285179 -4.8893137 4.3601727 5.049007 9.237786 14.689826 -1.0369581 -9.514025 5.1817784 -5.0077696 -8.627676 6.777598 -2.1218598 4.904937 10.352248 -3.619535 7.7862597 5.70947 10.151786 -0.44850698 4.514775 -1.0426459 -0.100208834 15.467949 5.0655575 -10.919936 -12.913159 3.7243977 1.4705744 -5.458386 -2.2868986 7.0548644 3.4318657 -7.275921 3.3102455 3.931206 8.660738 7.1252937 14.481074 -1.464761 -1.8843979 -1.3359022 0.14510602 1.5152538 7.717693 4.4951277 0.96297073 -7.3444533 -1.4698592 3.0032146 2.599973 2.9767947 -4.590871 2.2839413 0.24226592 2.5375466 2.6881576 -4.6775975 -0.8740827 3.240081 -6.8070555 -0.3883459 0.22356156 -6.4691644 -0.8867881 8.701764 -2.4573805 -2.5387836 6.7046695 -5.653452 3.929821 -16.047314 0.22859727 -4.650049 1.0968925 -5.206087 5.301464 4.081936 3.7970982 -6.0442266 -6.777775 4.1747804 1.7880228 11.327331 -0.60195994 -5.2615247 1.0367074 -0.70303106 -0.50897187 3.2334573 -2.6089773 3.435534 1.1824739 1.2128806 -0.014296681 -3.849248 4.785929 5.1920195 2.585342 -1.590314 1.3647933 0.83330405 -1.5309079 6.721593 -4.9734797 -4.929826 -4.9042034 3.9415343 -6.6176176 0.102537334 -5.1733336 7.243072 1.9493418 0.63797134 -6.4045715 7.728494 -2.6311467 -5.915823 -2.6190507 5.123816 5.953887 2.860624 8.030709 -2.4922347 -3.9080958 4.061456 -6.422052 -5.150707 -1.2669454 -3.0018876 -1.1429567 7.0469203 4.2369914 4.241716 -2.712669 4.2845216 1.89694 11.169613 4.400233 6.1477036 -2.8117673 3.4963007 -10.152657 1.8175405 2.8608952 5.3317084 5.8297157	O-tetradecanoyl-L-carnitine is an O-acyl-L-carnitine in which the acyl group is specified as myristoyl (tetradecanoyl). It has a role as a human metabolite. It is an O-tetradecanoylcarnitine and a saturated fatty acyl-L-carnitine.
8705	-0.48992229 3.017489 -2.061535 -2.0640922 1.073766 -1.2731345 -4.269417 1.8049653 -1.5358151 1.1570116 3.1016548 -3.7780213 1.5057797 5.5145 2.1991947 -0.91792667 0.9171612 0.70404696 -5.1904473 1.8763379 -1.976396 -0.46547836 0.49649522 -3.1353488 -0.86843765 -0.32610574 -0.78062963 2.072114 -1.4365002 -2.1560068 0.33457458 0.63707596 1.9999462 3.1624224 0.6919404 2.4795732 0.9970904 0.8225727 1.029791 -1.5255014 0.15186246 1.3623278 -0.23744929 -2.1444297 -0.49561858 -0.993146 4.7093635 -1.8295897 0.4678628 2.1359138 2.5892327 -1.1106178 1.8266443 1.8265105 -0.21707454 -0.69358313 -1.1066661 -2.1014314 -2.9047377 0.09643155 -1.0776006 -0.25186956 0.007011041 1.5475324 -1.4496496 -0.6301565 -1.4219689 1.1650794 -1.3119856 1.4136285 0.5042127 1.4500337 -0.9522335 -1.7111771 -1.4044238 0.8880153 -2.768803 2.6713293 4.5813136 3.5872154 1.7794555 -1.1280432 2.1225011 0.734896 -1.9051623 1.0966537 1.0818762 -0.6391992 3.4734154 -2.3108628 -2.952985 -3.228736 -0.076298505 0.09520316 0.98161864 1.7471082 0.4284883 0.07925728 -2.2431524 0.74328506 -1.8963696 -3.294786 -2.4563613 -1.1606265 2.8720107 -0.12418638 0.635679 -1.7846327 0.31317568 1.2277106 -1.1378877 -1.582598 -2.296143 -2.1741657 3.7674804 -2.681201 2.231729 0.86173964 0.93136376 3.2388725 1.3817505 -1.0294936 -3.976636 -1.5725253 4.684911 -2.5061178 4.454736 1.2877216 0.61186886 1.2691841 2.0466228 0.42362905 -4.6500793 0.51674986 4.4608393 1.4857633 -0.33534384 -2.4391532 1.7718292 4.5524645 -1.3382369 -1.4418952 -1.0144163 2.379026 3.9169583 -2.0671723 -1.2803466 1.2748448 -4.758889 1.3022405 3.249626 -0.537584 -7.448456 0.693736 -0.5293513 -2.3674576 1.587526 0.8020603 0.2531214 -5.4676304 0.72942287 -0.33310854 -3.5995283 -0.46198103 3.1976314 -2.424706 3.5301082 2.207481 0.1624369 -0.8104342 -0.61825436 -2.0803769 3.598137 -1.0080231 2.3589904 -1.3426131 0.9133648 -0.20310193 -0.16760987 2.1053505 3.176525 -0.60279727 -0.63817674 -1.0767705 3.2082107 -1.3097136 -3.3249407 2.2151499 -1.2034571 -0.42881155 5.6838675 -0.8612526 -1.8543718 -2.1691377 -2.5499368 -1.820304 -0.498095 -1.4786532 -0.40133223 -1.2538326 2.7742808 -4.0812707 0.81585526 0.96005917 -1.0360197 2.127905 -0.27771118 -1.434153 4.120323 2.385809 -0.4209825 5.725826 2.68835 3.7262056 3.5591824 2.5049317 0.42014366 3.4417472 -1.4360268 -1.4747634 1.3324151 -7.392481 -3.8818889 -2.3065956 -4.528774 -0.3984878 4.794076 -4.0905704 1.7724367 -2.7972908 -0.24431033 5.15172 1.252501 -2.5843115 -0.58138824 1.0070566 -0.49323702 1.302562 2.524593 -0.09480371 1.4337653 -3.7813566 -2.2745826 -0.33528328 -0.8494562 -1.3051853 2.9269872 0.81016946 -1.5361999 1.0113586 0.7642049 2.0368195 3.2280123 -0.9304711 -2.3646667 0.5271426 1.6478084 -2.9026706 0.26147008 -4.2722325 -0.90291727 -0.7705212 -4.218607 3.2132237 -4.679838 0.84891045 -1.7537448 0.19465004 0.26553068 2.984984 0.9816412 -0.34777665 0.5705718 3.4866366 5.370625 -3.8853729 2.7306185 2.227028 0.72072256 -0.8893587 -2.3665648 -4.08048 -1.7193408 3.8942218 1.6034474 -1.9898716 1.6598462 -0.7877892 1.9069573 -1.7333329 0.29376227 0.54212403 3.1566665 -1.8599412 0.51318955 -2.3353863 0.4923411 1.6270612 -0.65195704 1.0033315	5-methyl-1H-benzotriazole is a member of the class of benzotriazoles that is 1H-benzotriazole substituted by a methyl group at position 5. It has a role as a xenobiotic and an environmental contaminant.
132472344	-0.87021303 3.8532784 0.96074224 -5.397886 -3.0983324 -7.5357065 -1.5187666 1.9012531 -1.7499917 0.7883051 3.3881571 -6.1769075 -0.046010822 -0.6278464 -1.6808354 -1.510127 -0.37917006 -0.79378915 -8.948966 2.9300797 -5.790393 -5.0144086 0.8149633 -5.301461 -2.8028216 -0.49758667 1.4320598 8.356289 -2.3202765 -5.7416506 1.0333507 -5.5313373 -3.835383 4.4215217 6.375075 3.7130866 -2.2146115 5.9460387 -1.2676904 5.57261 -3.2449992 -0.8599796 -1.506984 -3.6727588 -7.1181316 -1.5198599 1.0838944 1.2222623 0.110198595 6.1649356 6.815011 1.655193 3.0491292 1.960806 3.2513568 -1.2676969 4.0039864 -0.2907784 -1.6761712 -2.6871567 -0.57579803 -5.6729703 2.7953064 5.8247423 -2.8928962 2.0237012 5.2083178 1.9102753 2.7386177 -0.31333512 0.502059 5.5252795 -7.377321 1.7576189 -4.0582433 -1.058053 -4.7584023 2.8812637 1.3914933 5.4798694 -5.5139422 -1.8849335 -3.577355 3.1986482 3.7027168 -4.5770445 0.29672426 3.2385132 6.592063 -1.9842315 -2.0705614 -0.095864505 -0.024094231 2.990389 -1.8721858 3.0246716 1.6630665 -0.07857939 -0.35262766 -0.436844 3.6195004 -1.9239821 -3.255228 -3.5897253 -4.297456 -1.5571114 -2.9850433 -1.7191112 -2.0524461 3.9764404 -3.7221797 -3.5462441 -6.0353856 0.92582667 1.1296322 0.97807896 0.34182256 3.2276688 1.5112004 2.6831264 3.8275676 -0.4430612 -1.8745022 -1.017135 0.007754028 -6.755718 8.666627 8.426341 -2.0400732 1.5092107 6.767503 -1.5606256 -6.0048013 3.7758837 4.1983905 -1.0341231 -1.4860305 2.1474555 9.967086 1.6730413 -3.677145 -1.2781903 -4.8291144 2.2095566 6.5504646 -9.102789 0.07016619 4.0497394 -2.0683777 0.5312846 0.8435177 -0.5184125 -7.5611377 1.736709 0.38386092 0.81795096 5.20728 4.756735 6.4854803 -2.9328103 -6.98871 0.9604807 -1.2243567 -5.9705844 0.14404468 -3.8723528 6.9781494 4.470971 -2.884376 2.9610822 0.3177554 5.977215 1.0645669 2.656264 -1.423949 -1.7863579 6.425337 5.0663466 -5.042783 -8.166711 2.4068937 -1.2074555 -4.2210317 1.5498735 2.7172246 1.2346123 -4.524694 3.6442893 3.0946374 5.2830925 5.0703707 9.0637245 1.8223542 -1.2099608 -0.82409835 -1.5856181 3.9450903 2.857474 1.5748886 -0.0012648553 -4.616709 0.64402837 2.4443352 4.558658 0.7338012 -0.44325948 2.6096168 0.36001474 2.762795 2.9473937 -0.5143039 -2.9497297 -0.5413917 -0.88498896 -0.97018343 0.6263131 -2.8657079 -1.3493845 4.105718 0.7803626 -1.2329524 3.4402428 -3.1879566 4.2609763 -8.090096 1.627481 -2.3371973 3.2415466 -4.8986015 2.709655 3.93944 4.169298 -4.1098986 -4.2721987 5.1013217 0.61322176 6.4335966 -1.1151754 -3.2003794 -1.0276031 -0.043530554 3.410611 2.108995 -1.9440423 3.7808917 -0.7037339 -1.8214698 0.7019287 -3.714043 -0.7259582 5.4557586 1.3310623 -2.146118 0.4338047 -0.33114177 -0.29914838 4.6095786 -2.0701504 0.9086633 1.6110239 2.76333 -3.6271267 1.4058405 -1.3122509 3.1957808 3.7205057 0.9406284 -0.19650294 3.151609 -2.3538058 -0.5269879 -1.9654946 2.0504696 3.7242162 6.066055 3.021124 0.36596048 -3.3450892 -0.25103074 -2.5092404 -4.221887 1.0307245 -0.74938494 1.7743664 3.9355192 2.3726516 0.7135249 -2.801487 1.778699 -1.9789298 6.697734 1.2558374 5.2729363 -6.9935164 -0.76327896 -9.6206 -2.0100493 -0.22391498 2.013089 2.6360507	(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoate is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid. It is a trimer of (3R)-hydroxybutanoate; major microspecies at pH 7.3. It derives from a (R)-3-hydroxybutyrate. It is a conjugate base of a (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid.
46235675	2.1365278 4.188658 0.851395 -6.354392 0.48118314 -5.02979 -2.1549242 5.237614 -5.6009326 4.065141 5.3765197 -8.26543 2.2445488 -2.0868404 -1.2727435 -3.4986389 -0.3738185 5.0518622 -9.518077 0.29433802 -4.702391 -4.2474937 0.18967545 -12.296309 -3.138692 6.7381225 1.3348053 8.328373 -5.5394263 -5.232077 0.70759046 -4.571817 -0.6763807 5.821493 7.4854155 6.557122 -4.1002297 11.620463 -2.237239 7.392717 -1.4269111 -8.150777 -0.86416507 -1.8900845 -9.1521435 1.2720735 -2.150717 2.9978733 -1.5090873 6.0246787 6.451805 4.210676 5.411216 5.614244 4.119457 -6.1405826 0.804695 -0.23109889 1.3767154 -3.4121327 -1.5762581 -10.182794 1.205505 12.125396 4.702026 1.4486799 0.43584216 -1.249676 2.9600654 -3.0457625 1.3151205 -1.2950794 -4.4843626 4.641561 -2.0977175 0.85344577 -1.2944344 5.7340083 2.239098 1.5104764 -6.622638 -1.2362106 1.304583 7.205654 1.9913425 -1.806349 1.9313276 2.530108 11.43299 -5.433192 2.5959115 4.6944704 5.796758 -1.168487 0.41009673 -0.396998 0.44075656 -0.28554058 3.2433043 6.2712398 4.8870397 4.1019015 -5.412434 -1.9117992 -7.0291896 4.8532696 -0.35525253 2.6196344 3.4683115 7.558036 -4.6425724 3.8718708 -8.147464 -1.9040233 0.2076711 -1.0761117 -2.3449094 4.956011 6.1684914 9.682456 10.655878 3.7635436 -4.5364065 -0.6013136 3.9143698 -13.643318 6.8926167 11.311219 -1.2142547 5.6463556 11.004382 -5.83572 -4.3845835 3.450445 7.2522545 -2.883797 3.3138986 2.0333745 13.2852745 -0.27103937 -6.1370983 1.4384325 0.885808 5.2106514 10.238439 -14.9065 -4.8691716 8.967712 -7.5287075 1.0363039 1.2926702 -1.2365305 -7.804694 3.309665 -3.3376582 3.1718187 5.528177 9.053283 13.03121 -0.58497494 -9.665162 3.258367 -4.1329865 -6.6810684 6.799077 0.8227016 5.6646204 8.609126 -4.299506 6.0895743 2.7412705 8.796203 -0.756896 1.2924799 -2.3833256 -0.3535145 13.235674 5.335433 -11.407653 -11.81899 1.5317782 0.7324539 -5.560209 1.5770935 7.4741178 4.6255493 -2.769394 -0.32901394 5.6064796 8.242677 2.4148712 12.127238 -1.9159406 -1.9378139 0.27907446 2.6105604 1.9908143 5.8843565 4.8161974 1.1808217 -5.4482346 0.41307327 3.0586734 2.2618062 1.6260045 -7.0075583 0.91886896 -0.5712917 1.7577026 0.6068414 -2.9189079 0.13592812 4.824991 -8.392535 1.7834202 -1.9902961 -6.198169 -2.923534 8.368862 -4.2833796 -3.8099012 6.8257875 -5.078556 4.9528165 -17.07048 2.4238892 -5.943082 0.79767615 -5.95603 7.2364798 1.0994153 2.3283472 -4.2909784 -3.8395226 1.3156612 -0.2928714 9.479901 -0.5509336 -4.938775 -1.0170226 -2.1742651 -2.4262733 2.8649545 -1.664638 2.8652823 3.175832 1.0091565 -2.5081797 -4.752385 7.914608 6.6035714 -0.4453787 -1.5453391 3.558424 1.0794312 -3.4638448 6.8152533 -6.6840987 -6.139968 -3.2452357 1.6128298 -5.574906 -1.8648821 -3.9390833 3.9968655 0.8253316 2.9516842 -5.6247563 7.6875324 -3.53008 -4.1570864 -3.6768835 0.09382695 2.6755543 0.9392606 10.350343 -3.6758783 -2.8887887 6.394909 -4.632177 -6.176424 0.5359837 -2.5454602 -1.1852715 8.588869 3.969291 1.1126225 -1.4692068 6.547094 6.4226203 7.3657866 1.2866912 5.633002 -1.3888035 2.4155784 -6.094614 4.834002 -0.31879434 3.9826725 4.1211896	2-hydroxygondoic acid is a 2-hydroxy fatty acid that is (11Z)-icos-11-enoic acid which carries a hydroxy group at position 2. It is a 2-hydroxy fatty acid, a hydroxy monounsaturated fatty acid and a long-chain fatty acid. It derives from an (11Z)-icos-11-enoic acid. It is a conjugate acid of a 2-hydroxygondoate.
65543	5.0463915 5.7699494 -2.606516 -1.2422655 -3.532034 -6.024836 -5.6783795 -1.2564708 2.8172543 8.073215 6.7036977 -6.2452397 -1.5636811 12.217531 3.1534898 1.4409885 10.744092 -2.1108253 -9.857049 6.640406 -5.5163884 -9.229176 -7.4738493 0.016853213 -8.195958 2.173907 -0.24262106 13.253478 0.45337886 -5.462009 0.75063974 2.5539901 -0.4031406 5.546195 9.845255 0.28209794 -1.2192944 3.9902833 -3.73742 -0.07482218 -5.838066 2.2892542 10.327537 -1.6594813 -0.16975081 -2.6810539 2.8979843 -2.580395 -2.2506905 5.14232 5.1531553 -4.7760377 4.8349204 -1.481242 2.7267165 6.547638 -0.14883587 5.6454735 -1.8450592 0.4765829 5.82482 -5.560842 -4.0801606 8.196318 -3.3396654 -2.4420013 1.8231795 5.6135116 1.2668691 -4.2384048 -4.131569 1.7534084 -4.8570824 -0.07598497 5.278081 -5.670004 -2.618575 9.286114 4.052576 3.8275948 -2.5847843 -2.8683405 -0.74651253 6.6867566 1.7398953 -6.1267505 4.8860536 -4.078071 11.048301 -5.0881243 4.4607835 -2.0428352 -3.1833415 1.9608381 -2.4786963 4.9839416 -0.56275904 1.299097 -3.84893 -2.6090562 0.1627718 -9.545533 -8.52343 0.34470415 7.2070827 3.8819957 -6.302361 -7.4501877 -5.2188034 7.302979 -9.265692 2.9930365 6.151919 -0.7617489 7.6834526 -5.527113 -0.81090933 -1.250665 5.412465 6.2114806 3.4086027 2.5460067 -4.839457 -3.7672436 7.4948044 -9.60638 8.459257 3.6180515 -4.883563 7.9530554 2.2191737 2.815905 -8.602381 1.1399839 8.673103 4.134435 5.966884 2.6471694 6.6231375 8.037453 -5.6918473 1.0387802 0.8390861 4.1432343 1.118345 -2.7787623 -5.994185 4.36469 -4.1431556 0.048945546 -1.9273357 -2.1177936 -6.5586395 1.7252696 3.5994084 -1.8778372 6.537085 3.2443955 5.0664268 -3.6481626 -4.8275533 2.6069202 -7.064861 -2.7598267 -9.8294735 -2.0536528 8.500288 1.172847 -4.9251924 -3.4178019 -0.1739826 3.5871897 1.8179207 0.8125546 -1.7698913 -2.8236744 -0.33840173 6.8708425 -1.2991767 4.887308 -3.1970787 5.1150475 -8.142202 -0.97751206 4.569188 -0.8500752 -2.6531134 0.10009134 2.015331 1.6362377 7.3115892 5.3130603 5.237954 -5.539292 1.9181831 2.1140814 6.371362 -1.0696086 1.1526023 2.750831 3.8169172 -0.3992692 4.9295983 5.9429016 4.9960485 6.2641773 2.9691584 -1.1794487 1.8992472 5.9477944 0.41972768 0.6010954 -4.6609592 -4.7146564 2.1388826 2.5090659 0.6037434 -3.113859 -1.3836963 0.54521984 4.754868 -7.1775064 -3.0899503 0.6733029 1.89639 -7.9895115 -2.0143325 0.19637835 1.4320753 2.8815339 -0.36604035 -0.19320709 5.6495943 -1.4693828 0.9517123 3.3285651 3.5065017 0.5434467 -0.80920005 -8.123544 -6.30893 -2.3404593 -5.261565 2.6582518 -4.966489 -1.9461076 0.22774874 4.6561885 -1.58799 -5.393139 2.2378528 1.2816819 -3.13465 2.759142 0.1943425 7.4135017 4.910863 -3.648634 1.651056 1.878353 -7.300397 1.6871314 -4.377056 1.0170523 -5.7503037 -4.750828 1.7944102 -2.4930108 3.8668523 -0.5158887 -0.9453658 -0.27644667 -4.1108284 6.721445 7.619395 -0.8303564 -1.5942705 -1.376769 -1.278444 -6.5902214 -8.339303 -4.592177 1.2385777 1.719324 -0.003054157 -7.1350794 -10.376166 -1.4211786 8.349558 3.4870386 -0.17114383 -2.1902878 11.597436 2.0196595 -3.142059 -9.3501215 2.761823 -3.2240827 1.3103887 5.013517	6beta-hydroxytestosterone is a 17beta-hydroxy steroid that is testosterone bearing an additional hydroxy substituent at the 6beta-position. It has a role as an androgen, a Daphnia magna metabolite and a human metabolite. It is a 17beta-hydroxy steroid, an androstanoid, a 6beta-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a testosterone.
3855171	1.5119276 6.314715 -0.17744052 -2.3346565 1.4257019 -9.9231415 -5.761698 4.4265337 -0.20501547 3.5932815 9.509651 -6.3817325 -0.6325898 2.8909109 3.0937333 -2.7980256 -2.8749974 -0.14097974 -6.733643 3.6366084 -7.535527 -5.4046216 -0.18632491 -4.308901 -2.9161081 -1.2964844 -0.5358757 3.3342133 -4.203895 -2.9366143 -4.434279 -2.870946 1.1758865 2.867254 -0.5392168 5.3445835 -1.0501035 5.1716986 0.34289435 1.8329685 -2.8096278 -2.5395582 0.7130319 0.45965546 -1.2847134 1.9175017 7.7923303 -4.074895 -5.088947 1.0983863 6.8317895 -0.1747415 3.8866513 5.101089 0.19655782 -0.040820442 -1.5047736 -1.2695187 -6.2648854 -0.16827425 3.1366086 0.6903574 -0.4954415 -2.6765566 -0.6134583 2.938349 3.9404874 3.6111748 0.39737934 1.1074916 2.1995096 -4.124259 1.6468784 1.6000255 -2.987241 -5.357065 -2.6827972 4.3721166 10.113759 2.2005777 1.2444798 -7.250079 -2.9606187 -0.006512545 1.3737372 -3.6262553 -3.2016714 2.6113732 3.5829666 2.4864628 -0.13691817 -1.9155046 -2.5541267 1.6387233 -1.9325018 2.3499875 6.713552 -4.407166 -3.596013 2.2405634 -3.88893 1.0306072 -3.748417 -0.08550763 -2.2347887 -1.0880363 -0.45597374 -5.9350004 5.321018 0.1706636 -10.37012 -0.7280483 0.064896345 -0.9047027 2.4653893 -0.28354394 -3.120264 -0.8503851 -0.1168827 6.407791 5.6655817 -1.5869465 -5.973396 -9.124787 6.5826125 -1.9125531 5.245741 2.9502618 -0.5467409 1.81857 -0.95965475 -5.3304205 -3.4894283 2.7254891 0.23901708 2.7476346 3.8112483 -8.658331 3.756671 2.3963728 1.1590682 -1.246027 -0.97433263 2.900846 9.376034 -0.6593455 -1.0956441 7.6772895 -0.9083109 -1.0979425 5.4868603 -4.5057855 -2.9430094 -4.7654243 0.88289773 1.2805029 3.492109 -0.34920835 -1.1438208 0.9054788 -2.0044415 0.6253204 -5.746097 1.7284 3.1220777 -3.6610265 5.6732283 3.276772 -6.8968105 -5.4742675 4.9662914 2.2310393 5.2566805 -4.765241 4.7126803 -0.47126603 9.924351 4.333733 -3.0751226 1.4203748 2.3034577 2.7338006 -5.365343 -2.2748094 -0.11300319 2.9726124 -5.127547 4.19018 0.8648296 -0.49396914 5.8133836 4.6287727 0.0008354187 -0.9178308 -9.17609 -2.7566311 3.605236 -0.79444826 -2.8436759 -1.9117056 -4.9301395 -8.640165 5.420834 4.7259917 1.17777 0.6826369 1.3810378 -1.049003 4.7870812 6.8159714 -4.9643345 5.117331 -1.476338 4.5211043 2.7469025 -2.6186867 0.02131322 -0.7650626 -2.9028928 -1.5197824 0.31714088 -3.991658 -5.239154 -2.646778 -0.9502801 -3.6315265 10.9942045 -4.477004 3.6495442 -4.9521503 0.8452807 9.32431 1.7665261 1.1516913 0.83026236 0.6631427 -3.4966424 2.0557158 1.904918 0.69119674 3.1912284 -5.564539 -3.778626 1.5463848 0.5590059 -0.7377111 7.87482 0.09931936 -4.4735985 2.9884908 -1.0215846 7.23982 6.9892383 -3.1009269 -8.101739 -3.461759 3.6938143 -4.6936316 1.8754637 -7.0966935 3.2235487 -3.587528 1.5106494 3.7797523 -3.7135706 -2.5927408 -1.335242 3.8028748 2.560132 4.895352 3.1197207 0.4509368 5.126479 9.828002 10.609932 -3.3690379 6.6289554 0.69922507 3.6049864 -1.8120551 -7.2622285 -4.5609593 -5.0779414 4.019798 6.8767886 -3.903835 3.9789808 -1.3919622 3.293111 -0.15901065 8.645367 1.7690014 4.189667 -4.055707 5.3416553 -0.52329546 -0.9390302 0.32579458 4.523866 2.470782	2,4-dinitrobenzenesulfonate is the arenesulfonate oxoanion that is benzenesulfonate anion with two nitro substituents in the 2- and 4-positions. It is a C-nitro compound and an arenesulfonate oxoanion. It is a conjugate base of a 2,4-dinitrobenzenesulfonic acid.
91666366	8.625678 19.722273 7.2773504 -8.591104 4.44924 -25.958088 -4.3977966 15.409646 4.884976 13.140917 17.712755 -14.045544 -1.6048371 6.5713034 4.403827 -11.36303 3.8253226 -1.7760062 -29.861177 12.5869875 -23.464075 -19.059242 -18.802158 -16.390247 -17.1394 7.1773 4.742318 16.373299 -8.095646 -16.385118 -2.1454062 -4.4125223 1.0650653 15.776992 19.07034 7.793256 3.5066247 18.28119 0.2201645 7.7668133 -14.720663 -0.5077248 -3.3380308 -7.5086374 -16.439108 1.8591528 8.238657 -0.15747924 -4.9755425 7.5145693 23.679037 -1.1233509 12.776806 10.948734 18.8801 -4.563354 4.2026563 -2.3113337 -10.442584 -10.895455 5.4532733 -11.147843 9.002288 12.293542 -3.7297404 0.41610864 9.294066 1.6823529 5.2534432 1.864071 0.6073212 8.386375 -20.21434 5.2705417 -3.455368 1.3051198 -19.084599 5.6393533 5.3118353 6.5353503 -8.734478 -11.622151 -2.6604712 7.4290524 3.23159 -3.7590346 11.766422 10.117731 14.510267 -6.466414 -4.170092 -0.82563144 3.7852454 3.798051 -9.2050295 2.6269796 15.167796 -1.6483312 3.8041115 2.3858628 9.650419 7.636361 -10.7944 -2.2674344 -3.184916 -4.91256 -0.09755243 -2.9231923 6.1160274 21.313965 -18.214779 -7.110101 -11.866438 -1.9099768 16.391096 0.34598294 -1.6245245 0.012677476 14.591789 12.055796 19.361223 -3.8867977 -25.317047 -1.4262805 11.657379 -22.101805 29.198715 16.994482 -0.9652246 18.853102 13.608943 0.50510836 -18.504107 18.946592 24.20992 2.7718427 8.19334 -1.071954 27.113983 13.980458 -0.55098975 -6.7770095 3.1910212 16.996033 27.2219 -21.634773 -3.1994746 25.357758 -19.342346 2.9668448 13.365794 1.8313785 -23.018269 0.026214093 -3.6769114 3.6195767 18.783266 19.047438 20.971994 -10.058974 -14.02793 3.0862045 -19.747932 -12.042247 8.012272 -14.487321 27.726469 11.539291 -19.838543 -0.91251767 6.1043024 12.612181 10.701412 -6.2717695 1.3211262 -7.8482184 23.484015 11.687551 1.6231208 -8.101549 3.2662756 -0.28497708 -8.065714 -2.1473875 10.706378 -0.6805843 -4.138824 -1.7446221 4.144961 0.22498548 15.507732 13.850363 2.8766434 -3.0802107 -8.609041 3.75824 3.9237537 -3.4340458 -4.0337653 -2.914649 -10.298274 -10.940126 11.415951 18.906752 1.5581509 4.1928763 4.2210436 -1.7108233 14.27807 14.7670965 2.3716617 1.6208458 -0.40075204 5.100729 0.4683275 11.158069 -5.572389 6.0361986 12.345771 0.80444103 -2.213174 -8.606657 -9.7335825 7.605767 -17.72168 -11.19562 -3.2610416 0.25447935 -0.18116847 -1.8518958 -1.5864869 14.081804 -6.313835 -6.804142 3.486701 2.0270872 18.422274 -5.7468576 -1.3133998 -4.1527247 8.671153 0.7933698 -1.39841 -7.565431 13.089635 -2.5507948 3.3359523 -5.0075407 -4.2727876 -1.813647 14.513608 8.404779 5.2202425 0.22714263 -3.6951616 8.143585 4.8784633 -18.721832 -3.2294154 -3.6718452 0.19695234 -7.8196616 -1.84258 -3.442034 6.7735143 -3.2052379 5.3492184 4.6186295 11.216319 -6.685643 0.7542018 6.412467 15.418937 0.69936836 23.862366 3.0914006 1.0190583 -13.560808 -0.5662147 3.1332757 2.5413427 -7.863984 -9.379044 0.981045 14.546581 -8.716768 0.23849943 -7.8420305 7.402811 -5.6260295 19.863012 1.1564924 15.109709 -8.597796 2.865076 -17.328657 -4.9928365 8.81079 7.0402384 7.641929	(R)-ethylmalonyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2R)-ethylmalonyl-CoA; major species at pH 7.3. It is a carboxylic acid anion and an omega-carboxyacyl-CoA(5-). It is a conjugate base of a (R)-ethylmalonyl-CoA.
5281221	-2.6276865 2.4056525 -2.32119 -3.1356027 0.68477273 -7.739317 -3.206542 2.0210695 -0.27677435 0.27663487 8.9328785 -8.7580385 2.7427998 11.707077 8.332048 1.1205734 5.602789 1.8864952 -12.190852 4.1107235 -2.225415 -7.8899655 2.0407097 -5.3366017 2.8321915 -0.6885293 -0.022396076 9.167105 -2.6472933 -3.052856 -0.44637403 -2.4585 4.426211 4.199409 1.034991 3.7914681 0.6390468 2.4226015 1.3675164 -3.1458685 -1.8607779 -0.19115403 -0.5530167 -8.200093 2.6312473 -1.7164756 7.9860663 -3.701557 3.0924382 7.2748737 5.6572514 0.26912448 2.8357594 4.5406194 -2.2769873 3.2645373 -9.49045 -2.6228318 -1.0300171 -1.8558059 -4.022949 -2.1363246 -2.4056907 1.3907661 -0.37371564 -2.6622405 2.3857365 2.6140294 -3.1430833 4.6643605 5.9904966 -2.1892862 -0.22650987 0.1449291 -3.1355853 -6.0987325 -7.9466786 11.2597885 10.120477 7.9254293 2.3867304 -4.6075964 -0.4185629 0.2903821 0.8142923 -1.2979162 -1.2296468 -4.733795 10.544609 -4.169496 -1.2334044 -5.9781156 -0.31731904 -0.37927026 1.1091778 2.3920124 2.2944002 1.4992261 -6.6841435 0.5079782 2.3735757 -9.016816 -9.366965 -1.8834172 5.5058413 1.2200915 -1.0058445 -3.1799395 2.9710984 -2.9616263 -4.6540685 -2.3041694 -2.294244 -1.0448047 6.910928 -3.28691 0.2950239 -3.4614637 2.7495847 8.387165 5.3987756 -0.22166827 -6.0208774 -2.633077 9.375852 -7.605201 5.333981 5.312432 -4.9615755 2.3672984 1.5889316 -0.5242415 -9.261417 -3.2448792 11.355217 7.2334695 -1.4047843 -4.876845 5.114221 8.593439 -3.604081 -1.2898877 -1.8113158 4.5016127 9.602852 -6.887047 -3.1918612 0.35682297 -7.1627727 0.3052807 8.602772 -3.1385808 -17.317396 3.7089372 -3.4283311 3.2334855 6.463715 0.8548642 -2.4696267 -7.5208974 -1.7550837 1.8360198 -0.5110805 -3.233268 8.859715 -3.1295004 11.430328 4.6591587 -1.0688719 -6.46924 -1.9093536 2.5740576 6.6568923 -3.5187075 0.9562265 -0.5740469 4.08973 -0.28543687 -2.7527223 6.361388 2.6579542 -3.2264686 -10.516339 -5.779716 3.2334275 -4.0117164 -7.403819 3.4835808 -0.66741 1.9187722 4.964596 0.77731633 1.599833 1.1654888 -7.6193953 0.51403046 6.0840187 -4.009245 -1.0206865 -1.7346927 2.6032095 -9.092179 3.4622164 2.8186677 -1.1616639 -1.8598648 -1.5801806 -4.6450996 5.0339713 0.44596106 -0.15708128 7.7826276 1.1542524 -2.1375296 4.0396028 -0.71051073 -0.06582289 4.131232 -0.36467478 -3.4722095 2.8973022 -6.93169 -4.8028874 -0.58493036 -6.365077 -2.568412 5.420707 -4.7159467 1.5749488 -5.904687 6.0414495 8.675702 4.8337803 -2.227855 -4.263578 -0.7904816 -3.4603953 1.0985955 -0.19959632 -5.118235 0.3363628 -6.861342 -6.2344313 -0.055968974 2.8146672 -1.3684955 1.9300239 -0.55038095 -1.5220037 1.4951913 2.5610304 8.343347 2.3818727 2.5150883 -2.9998274 -1.3190558 3.091199 -5.968602 -0.17690371 -6.0422726 1.0641338 -8.111792 -6.261149 2.1606348 -8.138194 1.2378738 2.5515432 1.6973499 1.519278 4.4597273 3.442781 -3.461766 0.20968223 12.384481 6.6409945 -1.5797267 5.185559 7.037871 2.8309734 -1.9260553 -11.143467 -6.065174 -5.5486465 6.515167 7.8835273 -6.4696016 2.3649104 -0.28351963 8.415663 2.996208 -0.62272954 1.3179924 5.872658 -0.7183913 3.157663 -4.5689473 4.870334 -3.0493598 3.3130636 3.763865	Bracteatin is the 3,4,5-trihydrobenzylidene derivative of 4,6-dihydroxy-1-benzofuran-3(2H)-one. Its glucoside is a significant contributor to the yellow colour of Antirrhinum majus (snapdragon) flowers. It has a role as a metabolite. It is a member of phenols and a member of 1-benzofurans.
101921807	-1.2236086 9.209702 1.6656793 -5.049079 1.9406598 -13.388737 -5.4999423 5.6223903 5.7445054 6.884655 5.454329 -10.423581 -4.13962 10.269099 5.948305 -3.2265131 3.952386 -3.8152995 -20.30398 5.0509386 -6.965666 -8.630505 -12.387715 -6.380917 -8.016994 0.78470635 0.7050365 8.659222 0.4368469 -7.2825403 3.0497801 1.2408514 3.684176 3.990428 12.978477 2.1418755 -0.2102685 7.3181777 4.18869 -3.0056 -5.4219203 -0.19003281 -2.2008443 -1.5380286 -5.7354007 0.31905994 2.2857468 3.6429102 0.22846645 11.720971 7.662137 -2.8543496 7.732921 4.9245634 8.396149 -2.2269518 -1.7599767 0.55804116 -3.6993165 -5.232417 2.1222115 -5.450457 3.4595623 3.385168 -5.961519 0.5860566 2.0124652 1.562741 0.08301301 -0.44027817 0.7367191 2.0841618 -8.410722 1.9161214 -2.4147604 0.7458955 -8.892741 8.104082 2.1083946 1.0174732 -4.5341196 -4.7797613 0.026298286 5.4152303 2.067049 0.29735437 7.6741614 0.044738993 6.9482527 -6.12323 -1.805815 -3.004167 3.1726987 -0.70882404 -0.20751354 -2.0088463 4.6393685 1.7528224 -1.5126586 -1.4034517 2.6360655 0.043145634 -10.276144 -0.9547749 5.318026 0.78414303 1.9098289 2.1975417 2.5136614 6.9833407 -6.6008353 1.6841884 -2.1408436 -4.319832 9.918114 -7.238844 -2.003872 4.7746143 10.321629 10.153957 9.7927265 -0.6308161 -10.914111 0.12377513 7.112476 -11.545831 16.114552 6.8558693 -5.3946714 8.442406 2.5814934 2.4472327 -11.100617 11.533719 17.48637 2.7801554 2.1123157 -3.19593 15.627045 12.243952 -3.2216895 -1.9384042 4.765441 8.177805 13.226343 -10.620717 -6.597359 11.981234 -15.019865 1.8822927 7.665557 0.39178514 -14.880253 3.4418583 -0.7921381 0.5304828 12.85625 9.266252 13.728382 -6.6433706 -8.834899 -0.19756097 -9.888031 -5.6996746 3.6745265 -6.111885 19.107256 6.0333 -4.6027927 -1.2325367 2.7790072 1.6336293 8.927248 -5.2397747 0.8273464 -1.4080043 6.3939724 3.655715 -0.30135602 0.9347175 -3.090574 -0.64698595 -3.0636501 -2.1490028 7.695228 -2.7089481 0.006468758 -3.2724385 -0.9877034 -3.4297535 9.9926605 1.8058176 0.054582193 -0.5432804 -2.4952974 3.8129454 -1.1262605 -2.920189 1.644485 0.17089105 3.6494932 -3.0147932 5.35099 9.225972 1.109755 1.3679371 1.0517709 -5.07404 5.590066 5.776171 1.0981884 4.5558147 -0.74370885 3.0342116 0.17067328 7.2717705 2.330838 4.494658 2.4188914 -4.028575 0.29048762 -8.865192 -5.515361 3.609517 -6.682663 -3.9205477 -1.6350693 -2.4022467 4.3384547 -2.4872856 -2.6464057 3.4117174 -0.1901792 -1.0551178 -0.9979775 1.6749458 7.1195025 -0.6289336 -3.6020873 -4.5167923 -0.64336663 -4.9106855 -4.595401 -2.188166 5.0311 2.434544 1.1851907 -3.8012116 -2.9727528 -0.6104692 5.777024 4.22374 3.3302314 1.0744035 1.6635811 4.1327147 0.69284475 -12.846293 -5.1387157 -2.2734518 -6.3615637 -6.5044985 -0.8584435 4.387074 -1.3199203 -0.2124032 3.857707 4.265603 3.431046 0.27041253 -0.23846073 2.8735597 3.8481004 1.8552299 13.758265 4.7244835 2.7558775 -3.06161 2.530817 3.6512952 -1.5912197 -1.2820089 -0.65459156 -0.6209699 6.724339 -7.4095106 -3.4915555 -4.90303 7.258699 -0.44067538 5.2106376 0.3701293 10.548716 -2.1862063 1.7578847 -9.139318 0.19404802 1.6371045 2.1482 2.498992	9-(beta-D-glucosyl)-cis-zeatin is an N-glycosylzeatin that is cis-zeatin having a beta-D-glucopyranosyl residue attached at position N-9. It has a role as a plant metabolite. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine.
71728415	-3.9797206 12.242728 2.242444 -4.7359095 0.9036138 -29.523067 -9.216377 3.5914626 7.0341787 6.0555854 13.5377865 -18.030804 -4.481941 22.44569 14.20764 -3.6822722 11.611551 -4.726155 -37.298035 17.247587 -9.432343 -17.809298 -5.815554 -14.9544 -6.4275517 1.4597008 1.36653 18.298258 -3.2102983 -8.491743 1.6166192 -3.25461 9.441367 12.112063 16.306902 5.3090863 -0.4105125 10.487508 4.8396974 -2.2129953 -10.975027 6.0651727 -3.5924237 -9.966313 1.3932387 -4.256314 10.997011 -1.9216009 1.366191 24.336784 16.090605 -2.2340071 9.8413 5.7949753 9.563151 2.1907606 -12.455167 0.39833957 -7.026097 -2.513367 -2.587177 -8.174318 -4.0140634 6.899665 -4.640943 -0.53966284 4.2665462 6.0939727 -1.32463 -2.1485462 6.2336316 2.1254885 -8.303781 6.2535725 -3.912429 -10.185035 -24.696888 25.947891 10.783128 13.390213 -4.4999356 -13.310192 -3.3393357 1.8524082 4.4426126 -3.2352247 3.9043272 -2.3027675 19.906464 -9.791039 -2.339212 -11.756264 -0.023166716 1.9072837 2.8376176 -3.6049666 9.849507 2.693045 -7.9699135 -2.4697628 6.3556857 -10.898123 -20.70966 -3.3247342 13.955247 6.946467 0.6004169 -6.606494 6.2306657 1.1122016 -11.259413 1.7345966 -1.9866426 -4.6794114 23.319534 -12.884917 -1.9977881 3.3528557 12.407236 15.924434 14.7212515 0.86745256 -15.332319 -7.6917768 15.872214 -26.303923 19.08421 15.715157 -16.867546 9.13463 3.536086 4.7265472 -20.022068 11.635011 31.283834 12.367031 2.3169887 -9.270182 15.71061 21.794067 -9.188865 -2.1601162 1.4202331 9.930001 32.879044 -16.230736 -8.531843 13.1574 -18.24172 2.7018373 20.637575 -2.6496594 -28.309204 6.752523 -6.1915493 9.295545 20.593658 8.121956 15.467395 -16.525337 -18.652803 2.615161 -7.2068624 -6.0583544 19.662905 -6.5080457 37.90995 14.36552 -11.295436 -6.798391 6.073308 13.347283 15.479264 -4.5801263 1.2995832 0.026030645 16.568222 9.380407 -9.138953 4.7395434 -0.50884646 -2.1717687 -21.912672 -5.6786036 6.4830427 -6.264372 -6.413179 -3.0275137 0.122871645 0.55586207 13.305042 2.4746695 3.2065647 5.48186 -8.507594 6.084957 8.724641 -2.202425 -0.1874368 -0.42100343 3.6608648 -12.819062 6.9957285 14.252196 3.6701972 -2.2623787 -3.874372 -3.750581 8.524638 9.342205 -1.4772294 7.742535 -3.7828374 -3.7790344 2.3230505 8.894086 -2.8816407 6.307087 3.2283142 -10.826331 2.247759 -13.251689 -11.124015 4.1457644 -11.858237 -8.587071 2.7233195 -2.5815926 6.2117677 -4.2094474 7.91679 17.029964 5.89892 -2.0227187 -9.1872635 -0.82452494 5.9742804 0.8429384 -11.59511 -8.906781 -3.0624208 -11.69284 -8.266822 -1.3262453 9.581292 -0.07440083 4.3737354 -6.009493 -6.9378986 1.6520427 4.3712296 12.83293 0.8802607 5.1534734 -0.00069180876 5.992028 4.7198915 -19.81813 -4.4925404 -7.5094953 -6.7275577 -12.258155 -6.0762215 5.807445 -10.393237 -2.1832585 4.39788 4.391937 7.087569 6.998237 5.540075 -4.6506276 0.9373655 15.4512615 24.656677 9.302299 6.23622 3.6983883 9.200352 3.1848676 -13.122614 -11.843307 -7.6299987 10.028505 14.855904 -11.901411 1.956266 -5.7298036 19.272446 6.2919664 2.6980066 -2.2140863 23.84332 -3.8196495 7.873179 -16.385763 2.1027136 -6.702206 9.465372 10.541168	Isovitexin 7-O-[isoferuloyl]-glucoside is a C-glycosyl compound that is isovitexin with the hydroxy group at position 7 replaced with a glucopyranosyl entity which in turn is substituted at position 6 by an isoferuloyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a cinnamate ester and a C-glycosyl compound. It derives from an isovitexin and an isoferulic acid.
70678628	-5.1138225 8.541287 2.3993542 0.7783703 1.4616406 -30.809061 2.472562 -0.077731095 16.188307 6.6710734 2.9580014 -8.049068 -13.733719 10.9640045 10.498708 -5.726536 5.5208483 -11.51065 -34.888454 17.068708 -11.919838 -20.8578 -13.505352 -7.245811 -11.557212 0.92888224 1.7767633 10.098217 -2.1173928 -7.048382 0.8892233 -1.979316 2.57403 14.601098 20.961237 2.393544 -8.077029 15.486014 0.95086 -2.1298373 -13.6046295 6.61402 -0.29219478 3.639097 -6.4114137 -1.3430247 1.7394687 5.629721 -2.7175007 29.67596 9.320132 -1.4161687 16.466192 4.4789395 18.237478 3.8367465 -9.356588 14.045056 -6.3554616 -4.3539824 7.9621367 -9.416279 0.33831224 7.563347 -12.197973 1.0326827 6.880527 5.6901546 1.5547382 -8.506174 2.8172452 3.1251364 -12.263033 5.550986 -0.9059844 -10.853526 -25.4835 18.199593 3.0323124 8.082578 -10.421897 -10.393441 -6.9238443 5.701864 6.257146 -4.384435 6.357099 4.406764 12.018431 -3.926825 -2.0849085 -0.82402307 -3.7852223 6.3344817 -2.3246987 -5.48609 16.19213 0.14671195 0.384867 -3.0401804 7.525527 -0.5010593 -19.852093 1.3884313 12.440467 5.1987424 -3.9677572 -2.0026512 2.8843699 6.544714 -16.591957 8.101172 5.7824903 -3.6542933 18.099571 -10.540323 -3.6907835 8.833072 11.256609 14.702336 14.150055 4.5945663 -15.986911 -9.809216 11.433165 -24.897783 24.697231 8.118433 -15.879758 11.358036 1.2034734 3.1721027 -15.216051 23.729473 25.880384 5.329506 10.571759 -6.296341 19.105352 18.322683 -12.510814 -0.9603957 3.3293548 3.467278 31.570911 -8.308841 -12.080801 21.907269 -15.037363 1.1889766 13.2728 1.6356922 -7.44393 1.8911867 0.13568468 8.272302 23.772472 10.511762 25.466562 -4.8484135 -22.91636 2.0619671 -14.026459 3.013157 6.7184668 -4.011482 36.360744 9.333382 -17.24475 -2.060395 14.916148 16.636475 11.683242 -1.89866 -4.875065 2.4145331 19.493992 19.373833 -3.863962 -3.1412861 -14.249849 8.592022 -13.87339 0.84737736 2.6690135 -1.5818545 3.3402352 -8.884466 5.940869 -0.7451458 10.265125 9.616942 6.8742213 10.815399 2.0597405 5.138305 6.094257 1.7922249 1.3609145 1.9028472 -2.1448762 -7.283211 11.136666 19.680782 8.317133 2.1322856 -3.1939948 1.8958699 0.56332195 13.198155 -0.23919816 -4.2048507 -11.172216 -4.4944954 -4.9653087 11.135219 -1.5257642 -2.3717737 3.1116452 -8.236614 -6.0236897 -1.2662821 -4.2920656 12.804265 -4.810288 -15.054028 -12.232612 7.5969334 7.7466393 7.69541 0.5862256 8.015131 4.108487 3.2704616 -3.44318 1.5473623 16.226116 -0.8412606 -21.820074 -9.15285 -4.0490794 -2.2397425 -1.1687069 -1.787398 8.553391 3.633311 6.8056383 -11.997109 -5.0315585 -4.9229846 3.5897183 6.4511266 -6.7515244 7.981045 4.509994 10.306663 0.46028316 -19.555456 -7.339187 5.1902757 -8.119048 -8.032806 4.612046 -1.1508335 1.908252 -8.277827 8.1211 8.679278 11.396032 0.4180694 1.6661565 -2.3576388 1.0596508 5.4859743 22.483067 15.892583 -2.0576198 -10.242652 12.238389 5.9705963 -3.1466439 -4.793655 2.0305064 5.418154 16.946032 -14.765398 -3.8610475 -6.1655335 19.310163 5.472982 10.5717535 -11.734153 25.034159 -4.157454 4.0281024 -19.445429 -4.9110136 -5.6446257 13.499224 5.6140776	Beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc6S is an amino trisaccharide that consists of 6-sulfated N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.
6971067	-0.897349 3.3624835 -0.95804334 -2.0228717 0.7869868 -6.184889 -6.708004 -0.12034476 -2.6864252 1.9084866 7.453627 -7.2550335 2.231358 11.60769 6.4604144 1.7833748 5.022644 1.847437 -7.0821667 5.399562 -3.4025004 -2.2152374 -1.2352045 -8.07832 1.4635736 0.4021111 -1.680551 10.501163 -3.1795304 -0.7990656 1.6000835 -2.214025 3.4785805 3.2234526 0.65794265 1.3999019 1.2017018 2.666004 -0.17962101 -2.6980457 -2.8906646 0.4999023 2.3887818 -5.760489 3.017909 -6.260739 7.402993 -5.0748553 1.8599887 5.5338798 5.3880825 -2.1985316 3.5303748 2.7184138 -1.3333025 1.9757526 -5.2204447 -1.726926 -3.0192423 -0.0025725365 -4.551853 -1.6905289 -4.413926 4.7900763 1.8707442 -2.408593 -1.0181843 -0.8097067 -0.6357483 3.2637696 0.97233605 0.86209214 -0.45581394 0.716619 -0.36911237 -4.03462 -6.781701 10.094721 8.049 6.404393 1.9402149 -2.8479888 -0.50814646 1.2152084 0.05888897 -3.4964023 0.14928383 -5.210142 12.256875 -3.6063273 0.13001718 -5.61357 -1.2223486 -0.1767029 1.0247937 2.1882327 -0.0146234855 1.50624 -4.673625 -0.446749 0.6188697 -7.740897 -8.288716 -2.5301557 5.1582236 3.548837 -1.2192069 -6.916383 1.7771788 2.238954 -4.0980015 -3.0949688 -2.8646283 -1.0696564 8.516447 -5.0767474 2.1132512 -0.27715242 2.8298428 5.507611 2.8358524 1.3516219 -4.3361053 -0.8560493 9.870876 -9.676128 6.096519 5.3964014 -1.8045431 3.2875185 2.771276 0.9958616 -8.414885 0.12712154 7.9656215 5.9482 -0.23739062 -1.9114087 3.3819501 6.0101695 -5.5106225 0.034936994 -0.23092532 3.135792 7.18335 -6.588259 -1.5693529 0.24101608 -6.294114 3.699577 5.4414787 -3.6796253 -12.219497 1.5587626 -2.291394 2.160118 4.907638 0.11218046 1.4551929 -6.306989 -3.2227597 0.7223349 -3.5816765 -3.126008 5.4973736 -2.5621452 8.659611 4.542512 -1.8813902 -3.7678874 -0.49018383 1.9798958 5.212484 -1.0217854 1.2958322 -2.6019633 1.6357133 2.9563365 -6.8246226 2.016905 4.426966 0.52185553 -7.269705 -3.9880447 5.4304795 -2.868272 -5.4915385 2.8597703 -1.3900731 3.093124 5.3191185 -1.201914 1.4807389 -0.53274673 -5.8777404 -0.7512334 3.6438668 -1.9344844 0.73003376 -0.11288014 4.1911597 -7.6753874 4.209107 2.362724 0.89476866 0.2616978 -1.5737561 -0.2744823 2.834506 4.185122 -2.8086739 4.722156 1.3711098 -1.9210064 4.3117337 1.2285036 -1.6179237 1.6782173 -1.1238803 -2.8952947 5.8336267 -9.164912 -5.544041 -1.8240874 -6.135229 -2.9329066 6.215917 -2.8059661 0.65816075 -3.553075 3.8398266 7.7694793 3.0719378 -2.4679449 -1.5493593 1.8139123 -2.361438 2.1418185 -0.7149199 -1.2470045 0.3566383 -5.728894 -3.2051733 0.766922 -1.6058266 -2.6227605 3.2683213 0.8784005 -3.1736999 1.5199561 0.67541856 7.1959767 4.2741866 0.22806412 -3.5081677 -0.5089729 2.9347103 -7.088512 1.0709814 -4.911624 -2.5388036 -3.0458596 -6.030904 1.6353624 -9.223715 -1.6786704 -2.0549533 0.6470536 2.4620779 5.5626326 2.248213 -5.0152774 -1.1383075 11.367349 9.7850275 -6.3065834 3.092671 5.5300355 -0.55853873 -2.2085087 -10.942442 -8.128869 -8.448347 5.9660907 6.382304 -5.646222 4.210292 -1.0453734 6.986802 0.79341066 0.87917084 1.2602305 8.773891 -1.3422853 1.8485078 -5.012256 2.0384367 -4.0092096 1.5063279 4.4425983	(R)-N-methylcoclaurinium is the conjugate acid of (R)-N-methylcoclaurine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a (R)-N-methylcoclaurine.
21903536	0.52657956 1.0185896 0.6710281 -0.83990747 -0.6513955 -0.78916645 -0.9623507 1.32313 -1.6336491 1.9940012 3.465011 -1.6075771 0.71782345 0.48123482 -0.193236 -1.7633531 0.14661857 0.2710167 -1.9282216 0.17218383 -1.8949403 -1.0323758 -1.4255695 -0.93835354 -1.0056618 0.44609982 0.3717769 1.6151897 -0.889944 -1.578186 -0.4653212 -1.9717991 -0.71342605 1.4196835 2.6535945 1.7559948 0.0782419 1.2702522 0.89717185 1.100599 -0.53053665 -2.5958524 -0.5575875 -0.56532216 -0.6680778 1.7558259 1.3413289 -0.5440645 -0.7714896 0.5792381 2.4423978 -0.44341463 1.6944481 1.2072701 0.26369944 -0.3415386 -0.19522078 -1.0220646 -1.0270808 -0.051754136 0.5326258 -0.65930617 0.35651615 1.1572766 -0.21880423 0.8979641 0.5654162 0.16313234 0.76994634 -1.4083483 0.49650332 -0.01865631 -1.2241228 -0.37347934 -0.7135382 -0.3302731 -1.2278931 0.63847107 0.72982883 1.4990814 -1.0797238 -1.2750514 -0.2648973 1.2422246 -0.04113669 -1.0808753 0.35655147 0.73190945 0.96913713 0.60730267 -0.07470761 1.461001 0.1589283 -0.0049727373 -1.4156079 0.3029255 0.58866966 -0.06653878 0.25460395 -0.7404099 0.8646047 -0.12400888 -0.99033797 -0.47435933 -1.1933405 0.09397287 0.43599766 -0.55244195 1.1232696 0.28561136 -1.8636146 -0.8111469 -1.3070846 -0.14520429 0.9604939 0.5286984 -0.09276362 -0.021835722 1.062896 0.73693365 2.5850434 -0.2095353 -0.81151503 -0.5834538 0.44101915 -2.3171232 1.9369652 1.0656614 0.32133657 0.2510506 1.2110031 -0.08101126 -1.1926104 0.41114068 -0.05420565 0.38541317 1.4894851 -0.56070054 2.5712502 0.87501866 -0.100343294 0.06807559 0.16653258 1.541271 1.4171325 -1.4868408 0.03623374 2.2073486 -0.5343068 -0.03748312 -0.047665946 0.64175165 -2.5977423 -0.97690976 0.93781656 0.102545545 1.088663 0.60764843 1.4327111 0.2959709 -1.8099759 1.6092246 -0.4086903 -0.8330878 1.6226931 -1.1006742 0.8218087 1.4701709 -2.2270453 0.9490167 0.82825446 2.3740234 -0.019512843 -0.33988586 -0.027257575 -0.30858064 1.9892304 0.9217628 0.4422073 -2.0338256 0.63073075 0.36974984 -0.9582394 -0.54952806 0.2007931 -0.8107592 -1.6402462 0.19104257 1.0682906 0.64086556 1.2455947 2.958181 -0.07261054 0.2911431 -1.3637781 0.55091226 0.63517445 0.033274725 1.0226613 0.8869129 -1.5558058 -0.25154617 0.9046707 1.5220146 -0.31993842 0.3096701 0.46783257 0.42929798 1.2962211 1.0971699 -1.2033935 0.56873643 0.9114406 -1.1251676 0.32999864 -1.5694064 -0.14333442 -0.8182994 0.71952033 -0.4079968 -0.19918396 1.2724609 -0.9207824 1.1140649 -1.3003286 -0.00019175932 -0.18122306 -0.7787211 -1.1202568 0.3807716 -0.28985667 0.82025045 0.0064999927 -0.32633457 1.2257779 -0.5171456 0.81857437 -1.0733546 0.15905993 0.113081634 0.32282302 0.09594438 0.48457864 -0.26681933 0.3167643 -0.25333077 -0.6780102 1.3256834 -1.6228606 1.440326 0.82777554 0.39663416 0.5877892 0.6499888 0.6951005 -1.1413553 0.90123326 -1.8310269 1.0352422 -0.64258194 1.0507244 -0.25633383 -0.6317672 -1.5525885 0.13594866 0.5307434 1.4658586 0.29077348 2.4225054 1.0330858 -0.23039907 -0.11192558 0.85411 0.6763318 0.85027766 -0.4131349 1.4802855 0.36678115 0.16330285 -0.45497352 -1.373933 -0.06897206 -2.1393437 0.71926695 2.1884387 -0.27690306 -0.076634906 -0.16622566 1.009174 1.3959423 2.178042 0.31629816 0.78205127 -0.89569145 -0.024897728 -1.1186534 -0.9115108 0.3048631 1.0503775 0.15273012	Ethylammonium formate is an organoammonium salt resulting from the mixing of equimolar amounts of formic acid and ethylamine. It contains a formate and an ethylaminium.
138911134	-3.2956457 4.9529405 0.6077628 -3.5528293 0.10255947 -17.5126 -3.6556325 3.1187234 7.0503173 1.9643017 7.9856563 -12.231506 -4.99811 16.182022 10.673624 -0.5978819 9.132486 -4.440614 -23.273132 9.680487 -6.45057 -14.416404 -4.027909 -7.9721217 -1.5306711 0.49576157 0.16828242 9.944389 -2.13096 -4.0517874 -0.053965032 -1.1058048 6.857903 7.272592 8.649303 4.247152 -2.6420538 6.2285175 3.0248964 -2.5631273 -6.086937 1.3152355 -3.2502384 -7.9524894 3.6389875 0.011868715 8.2900095 -1.2772373 3.124923 17.517996 8.482768 -1.494295 6.4091735 5.4881253 4.408039 3.6112037 -9.449444 -0.45065296 -4.074404 -2.524831 -2.123561 -6.5515103 -2.2329693 1.998062 -2.7629473 -1.8476006 3.6115167 4.974095 -3.3203027 2.233358 5.8037558 -0.78285927 -4.1499996 2.235325 -3.3893707 -8.9583 -13.3777685 17.12058 9.060054 8.399872 -1.7867694 -8.789701 -2.707432 0.547143 4.140967 -1.240131 2.7013428 -0.8973907 13.71523 -6.436591 -1.7586664 -7.7088857 -1.4373534 -0.56285375 2.134552 -0.7565628 6.005884 2.0147724 -5.451765 0.009358119 4.7992134 -9.823061 -14.20599 -2.2051735 9.856825 3.1692736 -0.51698506 -2.0478415 4.2767463 -1.8761605 -8.381897 2.225472 0.5068278 -0.7879203 14.683731 -9.0560665 -2.3402393 -1.6562 8.437206 12.452213 10.56596 1.6239498 -11.485401 -5.147534 10.555867 -14.518139 10.88304 8.934151 -12.197421 4.755091 1.8383629 2.9554791 -13.334551 5.58296 21.97598 9.746067 1.0325248 -6.924656 11.201146 14.600712 -7.725356 -2.963634 -1.4844682 8.095101 20.3686 -9.913841 -5.157636 6.831498 -11.0973835 0.8286526 13.340831 -1.3721864 -20.269491 4.030422 -5.676655 6.4266024 15.048377 5.349229 6.401773 -10.193348 -9.8549795 1.5543876 -4.3481364 -4.7444773 13.8791485 -4.8977437 23.342543 7.255384 -5.100553 -4.8878384 3.0774746 7.66521 10.910114 -5.4380336 -0.008540746 0.38935363 9.540031 5.573292 -4.054189 4.542058 -1.407051 -2.4051359 -15.020195 -4.5421247 3.641698 -5.06281 -3.9861252 1.1594219 0.6727362 1.2911564 8.233301 2.0233245 1.9003816 5.163128 -8.799972 2.4877133 4.986693 -2.6023214 -2.4547489 -2.664096 2.30181 -9.311813 5.0377812 8.2983 -0.34330064 -1.9034078 -3.2676578 -2.3643603 4.0853114 5.193428 -2.0324206 5.986614 -3.9676802 -1.9933608 2.4211059 3.399656 -1.4754932 5.8103275 0.58958745 -7.0164523 0.44317424 -9.23401 -5.499419 2.055248 -7.258783 -6.6520677 5.5504136 -3.352438 5.02727 -5.9367733 4.890728 9.999944 5.0381794 -0.81429607 -6.6508408 -1.5121998 2.2364256 0.99866164 -5.210917 -5.6131043 -0.4522712 -8.598725 -7.149049 -0.3906128 7.595922 -0.5048447 4.2998114 -2.9230573 -2.9675398 0.8821697 2.2436845 7.943678 0.84427005 3.4808896 -0.9193398 2.3109813 2.9630198 -13.307435 -0.36398172 -5.7677646 -2.8198187 -9.24575 -3.3327515 5.649118 -7.960444 -1.1513879 3.0262783 2.196842 4.474916 5.1107297 6.056687 -2.4718404 -0.27393115 14.01093 16.456806 5.9791493 5.654206 2.1147752 5.6711335 0.48124555 -9.058029 -8.60287 -5.0580916 5.7082615 10.988953 -10.399091 0.5754107 -1.6977596 13.564589 5.060642 2.0580688 -1.1806794 14.432801 -2.4604728 5.0128865 -10.692435 2.884427 -4.191648 6.5891824 5.1354456	Myricetin 3-O-beta-D-glucopyranoside(1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-beta-D-glucopyranoside. The major species at pH 7.3. It is a conjugate base of a myricetin 3-O-beta-D-glucopyranoside.
72551551	11.141823 24.522522 7.9971986 -12.256043 5.196242 -26.70485 -9.305186 16.131872 -2.513394 18.650501 27.208729 -17.036678 2.7730975 8.471509 7.475345 -13.375219 8.54121 4.740822 -38.05783 13.075847 -20.926321 -17.816645 -16.918919 -22.961483 -20.933487 11.938407 5.843493 25.755217 -11.760098 -18.944721 -0.79586303 -6.292804 -0.8585211 18.036129 29.567247 13.357729 3.5859687 25.12864 -0.32791802 8.87711 -11.105238 -8.458136 -5.6724153 -9.196728 -22.167452 3.7717915 7.5117836 0.6098146 -6.398901 9.619548 28.540636 2.9784522 18.622862 14.075365 19.844458 -10.586863 0.8790276 -0.96367985 -8.468414 -14.929052 5.737949 -17.592731 7.1745515 21.591377 0.74322486 0.31576774 8.762156 1.4020076 9.105014 -6.863366 3.764657 4.756597 -21.834457 8.4319515 -2.9442475 5.176751 -20.589645 13.473505 9.728905 7.316858 -11.43739 -9.290243 0.6366983 15.465774 4.1307554 -2.4966238 10.466352 7.282236 23.464716 -15.318194 -1.8805209 2.185515 13.140873 0.13739808 -9.938195 -1.1622666 14.035425 -0.892361 7.144265 7.6868796 13.0884 9.689901 -14.080571 -1.3324058 -8.798011 1.9329712 1.3118699 -1.8815235 11.815938 26.490688 -21.667389 -2.902473 -20.461042 -6.9266863 14.8664875 1.8684366 -9.629033 6.0052867 19.159042 19.74751 30.211731 -3.0982826 -20.655384 0.3795379 19.266596 -38.16296 34.5794 25.883312 -5.8155007 28.343227 19.767138 -7.551188 -20.069973 19.74045 29.56692 -1.7654225 11.851654 -0.6737115 33.607967 18.146349 -2.491626 -5.6981916 6.6862864 19.163637 32.07545 -33.43404 -7.4040136 33.549732 -27.73142 0.54209614 13.205414 -0.25154006 -28.805216 3.1967623 -7.4231815 5.704279 15.984971 26.090845 32.4679 -12.894349 -20.47303 7.7108693 -20.73489 -14.489729 17.357685 -10.184961 26.4549 20.139614 -20.415127 3.31741 7.0938106 17.79351 9.55916 -4.079113 1.04585 -5.4018254 31.234098 10.927025 -4.339803 -9.618056 1.6531682 1.9905155 -9.822938 -3.7461915 16.520782 2.0487494 -5.9816976 -4.2993 6.5017357 5.054528 14.569041 20.611088 2.5536027 -3.9943013 -4.7538505 9.183522 7.515639 -1.0764264 2.1524808 1.1323943 -8.997582 -8.923589 12.601968 16.516958 5.048828 -1.1889164 3.5590472 -7.1727767 15.2280855 9.974432 -1.7649118 5.082109 6.6380086 -4.2285213 2.0717804 7.1662602 -3.0364993 1.7417042 16.994358 -3.4965684 -5.2170253 -0.20856379 -13.827951 9.5573225 -28.49991 -5.964876 -9.956244 -2.6933572 -2.5200028 2.7290235 1.7353706 14.398296 -5.983649 -10.7373905 3.5744917 1.4972925 25.529396 -7.744408 -7.7368803 -8.937073 4.991074 -1.9903007 0.4630985 -9.388453 11.819593 4.165028 1.7051709 -5.785631 -6.4319744 9.820088 19.811943 8.329866 5.248934 1.6021029 0.8306401 3.540844 12.391332 -21.34931 -11.72439 -9.117591 2.3395357 -11.2319565 -6.488629 -6.6585326 8.60545 -2.5018263 11.022033 0.72383857 16.335432 -7.9910665 -4.540644 3.6066933 13.665715 1.1486887 18.696568 15.258971 -0.9034864 -11.101713 7.612805 -0.58289385 -2.9691503 -1.7621559 -12.252175 2.053643 18.519318 -1.3195 0.73416346 -11.220653 12.539106 2.2869365 19.274828 2.4513168 17.027925 -6.6440682 7.716391 -16.19406 -0.706528 10.148528 5.968076 8.597942	(2E,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA.
91855070	-3.0156384 5.680421 3.5641904 -0.6514531 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.5404036 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.548972 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112024 -0.076742254 -5.898839 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913382 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.55779505 -12.216718 -0.6363133 7.9330125 3.096451 -1.5401484 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.3164284 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.3575335 0.092229664 4.7523613 -11.119013 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366776 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.02425 1.6792965 -8.6778755 0.43218178 0.8979102 -3.1821642 2.6438665 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067774 4.6267266 11.323122 4.1730094 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.3243895 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.88192946 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949246 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.370692 4.993473 -5.5491195 15.249858 -1.4909297 3.4862492 -13.641369 -1.9073099 -2.9195173 7.5373664 3.6764083	Beta-D-GlcpNAc-(1->2)-beta-D-Manp is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-mannopyranose joined in sequence by a (1->2) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-mannose and a N-acetyl-beta-D-glucosamine.
3783514	-1.1047533 2.5794296 -0.25213265 -2.0217786 -0.38945457 -4.315616 -2.6458523 1.4097619 -1.5127823 1.0993245 3.5318532 -2.8185475 0.42480922 3.440966 1.7242013 -1.2196856 0.4982891 0.28613466 -3.8801985 2.7514822 -2.4684434 -1.722318 -0.121097594 -3.9890745 0.10543625 -0.68162173 -0.61843014 3.7994745 -1.2495371 -2.6630423 -0.39390746 -1.9403888 1.7320751 2.1547556 0.0809632 2.6050744 0.92835325 1.344907 0.36514494 1.322622 -1.6110611 2.5547638 0.78427726 -2.3647726 0.14442524 -2.184062 3.5118346 -2.4114618 -1.1039135 1.2172792 4.8536453 -0.41201288 2.024268 2.2119112 0.345728 -0.48588067 -1.4034545 -3.3621995 -2.6120787 0.27834964 -0.36384416 -0.3797388 -1.8299273 0.53289795 -0.5745575 0.68822503 0.31138498 -0.7302189 -0.045495123 1.451779 0.636459 0.97674596 -1.019008 0.56377447 -2.210712 -1.1823735 -3.6699657 1.9681818 2.0057929 3.1380002 0.23106678 -3.3307147 0.051055416 -0.9970704 -0.17906193 -1.2464052 -0.85484374 -0.52445996 2.911337 -0.047806565 -1.5106077 -2.2508419 0.036651194 1.507072 0.699426 0.6201287 1.3980579 -0.5784255 -2.811909 -0.9062145 -0.78273165 -2.466617 -2.6922946 -1.7311224 0.9380265 0.8482479 -0.26077375 -4.4464936 0.47123247 1.6782842 -0.94110113 -2.4240673 -2.882265 -1.0257256 3.713246 -1.0433145 3.0441217 0.3441748 0.73188615 1.2900858 1.280982 -1.4923711 -1.714056 -0.8514265 3.4789982 -3.0993586 2.9740074 2.8085096 -0.18031806 0.67463326 2.576233 1.2779988 -4.271548 1.466588 2.5173423 2.3970335 -0.86045057 -1.5999997 1.5994742 2.159556 -0.89964724 -0.36394408 -0.97157717 1.2809024 4.960214 -3.4030085 -0.11842479 1.0304179 -1.696871 1.4602858 3.597661 -1.9271926 -5.138535 0.45827588 0.0112961605 0.49778926 2.2848861 -0.6464289 1.0930094 -3.1144638 -2.0703845 -0.2234058 -0.91041994 -1.2217665 3.364378 -3.1123166 5.1228614 2.6088438 -3.3544 -0.99868464 1.0395743 -0.3676893 2.607492 0.21409848 1.6447366 -1.9610344 2.0443358 1.1735058 -1.6942666 -0.75376236 4.091871 0.41461188 -3.0381196 -0.6670301 1.0170255 -1.0673282 -4.2074623 1.5245024 -0.59317636 0.7508803 3.5808547 -1.059302 0.28370032 -0.5461194 -3.4200175 -1.0551751 2.253102 -0.29242933 -0.31686318 -0.9309593 -1.1333951 -3.9910626 0.6350247 2.602946 0.5966543 0.5642654 0.9017918 -0.11038017 3.470633 2.405851 -1.6517477 2.2647038 0.8123226 0.17758875 2.7736704 0.73326546 -2.333473 1.1467822 0.74357605 -1.2706692 2.2770004 -3.4853837 -4.09502 -0.6646918 -3.75578 0.07959497 3.422072 -0.4287433 -0.23961547 -1.5091383 1.0371916 5.001883 -0.39664954 -1.9500644 -0.63476837 0.1786448 -0.99715674 -0.80118406 0.19830021 -0.30504557 0.7476213 -1.4724814 -1.2338843 -0.26817757 -0.5908507 -2.1125987 2.6026165 1.0508043 -2.0696254 0.79852176 0.9952763 2.7437863 2.152916 -0.421399 -2.3367605 0.44018978 1.3148657 -1.83092 0.6689568 -3.041557 -0.9421756 -1.5153124 -2.404014 1.1059904 -3.0107322 -0.4283866 -1.9271433 1.1483986 0.605865 1.3551931 0.9308894 -0.8580361 1.8124636 4.588276 4.7759824 -2.449732 2.610238 2.170478 0.1114096 0.24661165 -3.882943 -3.5031548 -3.1068938 2.9256039 1.9200716 -1.5915976 2.7881322 -0.63307446 1.6871164 -0.7125353 2.4697769 1.3912231 3.7717683 -1.7660955 0.8889873 -2.331218 -0.008651935 -0.22356856 1.4499273 3.6001074	4-methoxybenzoate is a methoxybenzoate that is the conjugate base of 4-methoxybenzoic acid. It has a role as a plant metabolite. It derives from a benzoate. It is a conjugate base of a 4-methoxybenzoic acid.
4329331	1.2081294 1.3276383 0.50858873 -3.6384072 2.160395 -4.3817554 -2.0301273 4.139122 -2.5204399 2.7964768 5.287632 -6.10226 -0.63055897 -0.61621845 0.6800045 -4.3543468 -2.4313986 2.5442832 -7.5149636 0.5584121 -5.4749312 -2.7734559 0.087840274 -8.231154 -1.3254616 3.129341 -0.36201173 5.5156093 -5.7711377 -2.5001354 -0.5045947 -3.44581 -1.2761835 4.6641564 3.8731518 3.8662665 -4.329333 9.875784 -2.3497915 2.3021414 -1.465548 -5.2312636 0.64816475 0.29570043 -6.3343396 -0.27596983 0.5216236 0.38642567 -1.1898245 5.619901 4.604134 2.3086522 4.99094 4.4566054 1.3366747 -3.306286 -0.8850695 -0.82004774 -0.49255663 -2.756788 -0.40627685 -6.0231895 -0.20766824 6.197518 2.3407507 0.6334938 -0.1254108 -1.3903675 2.2631242 -0.7982138 0.57770795 -3.238592 -1.936578 3.1563616 -2.1655118 -0.94904864 -2.487406 5.6240916 2.1627605 2.3048987 -3.0048563 -2.032402 -0.5810968 4.0944924 0.5910081 -0.51260495 0.1820645 2.7421665 8.39622 -2.7624786 1.7227364 4.299699 1.1931493 -0.4605812 -0.009817854 -0.47075525 4.0455875 -1.889878 3.180317 5.8571625 1.1894358 3.7124126 -4.1873536 1.1110572 -5.071658 3.526606 0.9821096 -1.0672885 2.5397096 5.6575623 -6.752812 3.90677 -3.4677672 -1.5890453 2.3034446 0.6530876 -0.07691164 2.4982586 2.7435975 7.985758 8.79463 2.0770888 -6.068819 -2.7559958 3.2649994 -9.066873 5.9630632 4.552192 1.3561016 4.142255 7.1949797 -5.653573 -2.0651598 3.9672363 3.381231 -0.80215985 6.0045104 0.8084699 7.4986124 0.6114155 -5.7226634 1.1725924 -0.65954006 1.55195 8.904262 -7.3980236 -4.0659337 8.03596 -3.9499345 0.45487165 3.3457735 -1.1236254 -1.3860734 -0.2992053 -2.990882 3.0814285 3.6561058 5.159032 8.445963 0.6937019 -5.5973883 0.9613512 -5.4579296 -2.2798429 5.3325453 -0.24670674 3.9255571 5.2563457 -4.397173 3.9563818 5.3218274 6.609795 0.21956944 -0.10149412 -1.9269841 -0.029742703 9.92045 5.0932527 -6.589922 -8.288639 -0.10148681 4.3535914 -3.4018598 0.5710018 4.261742 3.9135528 -0.7079019 0.9172635 3.6463454 5.5356836 2.320962 9.052809 -0.79836434 1.6758375 -1.4444419 -1.0067216 1.6567307 4.386581 2.4860158 0.7340704 -5.739832 -3.5864105 4.131762 4.3513427 1.986775 -3.344059 -0.37344941 0.3132137 -0.082336 2.5648959 -5.0516214 -1.5781963 1.8488153 -5.3119097 0.46379098 -0.35680482 -3.6092165 -2.032237 3.0479763 -2.2617862 -3.4821491 2.9243684 -4.7329273 2.9535291 -9.934237 -0.67307234 -2.6012242 0.6904256 -2.6334667 4.5513144 -0.41871488 3.4854634 -2.6039472 -1.6267605 0.2318174 0.31678352 7.701602 0.38390878 -4.3282075 0.27740324 0.36257055 -2.8576548 2.3764007 -1.7755729 1.479393 2.9825256 4.5839224 -2.7588084 -2.8276305 3.6004014 2.3233957 0.28028792 0.734955 1.1349366 -0.8528385 -1.7977117 2.7587812 -5.5042667 -3.7537532 -3.3154922 1.8077786 -3.6494458 0.5660777 -2.5907536 4.0712376 -1.9053767 -0.2556759 -2.557467 3.8951435 0.2499465 -2.6213868 -3.8047152 1.2738941 3.970164 2.857786 5.879745 -1.5568079 -3.61246 6.237063 -3.2609754 -4.228314 -2.227674 -3.4999554 0.04629755 8.130198 0.08694677 3.1542873 -1.0021415 5.750355 4.1083646 7.2645125 0.4666366 5.08869 -0.8089954 2.6736097 -5.0039244 2.0314317 -0.16852061 4.2467113 3.8668723	Dodecyl sulfate is an organosulfate oxoanion. It has a role as a xenobiotic. It is a conjugate base of a dodecyl hydrogen sulfate.
6932257	1.9229106 2.6245208 -2.0045857 -3.8445375 -2.204771 -1.263268 -2.4851403 2.8841493 0.77696025 1.0190916 4.1478496 -4.8282394 1.3275492 6.3969975 1.4720162 -2.1968243 2.7709672 -1.6554408 -5.1683774 2.0991528 -1.2334137 -3.6920273 -0.08478454 -2.530861 0.7674078 0.02727988 0.857296 4.1056595 -1.738462 -4.3141184 0.21856278 -1.1299676 1.3912762 4.1161594 0.40937856 4.3204117 0.6538579 2.3628168 -0.2871861 1.2263885 -0.7727058 2.210252 2.233746 -4.817095 -0.040207237 0.3338883 3.9046197 -2.087727 1.1380486 3.0732694 3.766807 -2.1785314 1.2837534 3.2995675 0.55090916 -0.38183767 -1.0754199 -3.6134644 -1.6466193 0.5210166 -0.23855507 -0.7236408 -1.0403187 -0.39019725 -2.3060396 0.69741565 0.052415714 2.5647292 -0.39032966 0.72980154 2.339235 0.88457227 -2.3900137 -3.2051468 -2.3540888 -0.9092308 -3.6968846 1.4039619 5.0266953 4.0080867 0.8684955 -2.1097271 1.163636 0.6577908 -0.2273462 -0.3782772 -0.61753064 0.0015380234 2.4936626 -2.043248 -3.0232108 0.11343986 -0.4826546 0.96047294 0.14112218 2.508655 2.2609875 1.987687 -2.782767 0.407358 -0.89372885 -6.3622026 -3.2385452 0.033165388 0.6289834 -0.6123905 -0.35614905 -4.5226054 1.233631 0.40198907 -1.5254374 0.008690182 -1.5798467 -1.8693683 2.98652 -1.4110535 3.3975139 0.14356582 -0.06353 2.874341 2.2821972 -0.7777628 -1.3135984 -2.5087283 2.4686825 -4.1571937 4.2277308 0.93815607 0.0046428815 1.3814261 3.2185526 1.3022096 -5.604566 0.6935121 3.4422994 2.0597749 1.0386375 0.020666704 4.4053364 5.374383 -1.6543447 -1.7059399 -4.4389405 0.7799217 5.1172223 -5.109097 -0.86538756 1.779927 -2.3792367 0.68637073 1.3777266 -1.0888715 -7.7078032 0.10852142 0.011879936 -0.83701557 2.404243 1.2470284 -0.33709854 -3.8795607 -1.9580637 -0.20858565 -2.8819995 -1.4683124 2.9001698 -2.9897087 3.1036985 3.616057 -2.139296 0.12093103 0.077862665 0.44147414 3.4823284 -0.03802167 0.11909577 -1.6529846 3.0151901 4.1400123 0.7161663 0.16194406 3.7588947 0.9866862 -2.4156065 -0.46869498 0.029180974 -1.1887302 -4.637829 2.7570455 -0.80271536 1.8837384 2.9939952 1.1785405 -0.9155915 -0.5467429 -3.2078633 -2.3310227 -1.1119195 -2.044129 -0.4112032 -1.1220436 -1.0074173 -2.677359 -0.039026067 2.0856888 -1.9785573 0.6056031 0.66851217 -2.126453 3.4026182 2.9581082 -1.1674354 3.1502104 0.4592936 1.8907982 1.8538014 -0.33677733 -1.3258 2.6657164 0.5967502 -1.3184316 0.7350875 -2.1946142 -5.092563 0.05582749 -4.170225 -0.9111328 4.5342875 -1.5528276 -0.10343544 -3.5511606 2.756969 6.8327804 -0.11968303 -3.0926669 -0.8663825 -0.38519323 -0.93639725 -0.005107522 1.0717981 -0.026674211 1.6945105 -2.1411605 -2.1133502 -0.027774572 -0.6941421 -2.51308 2.54874 2.127612 -2.3977916 0.4542338 0.074346766 3.8208869 2.1769192 -0.9151405 -1.8527277 -0.03519231 1.515886 -0.42901203 1.4556122 -4.5795646 0.6844515 -0.9850347 -2.309647 1.9272988 -4.6208954 1.4680852 -0.70299536 -0.113010556 -1.2273393 1.8335155 1.0772156 -0.43985057 1.8114313 4.316625 2.815908 -4.612307 3.0660295 3.2537982 0.3408475 -0.6103685 -3.8206155 -2.227995 -2.1813765 3.0984938 2.0550258 -2.3943522 1.4394522 1.0404664 2.381456 0.014107928 1.7736815 0.57750154 3.1242995 -3.3867118 -0.66861784 -4.4605827 -0.13697886 1.2870188 -0.6270067 2.253673	2,4,6-trimethylbenzoate is a trimethylbenzoate in which the three methyl substituents are located at positions 2, 4 and 6. It derives from a benzoate. It is a conjugate base of a 2,4,6-trimethylbenzoic acid.
91845611	-3.6417415 8.872155 5.427512 -0.71228385 0.7687912 -25.33184 2.886587 -0.78608125 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233934 6.311497 -3.5097754 6.7408 -11.17285 -29.855234 14.134892 -7.050888 -18.814169 -14.158137 -6.500392 -10.976693 2.816549 3.4184935 7.470147 2.0028825 -7.3593216 3.0551581 -2.343244 4.1032004 11.104006 21.169403 0.1931395 -6.7915707 12.531483 3.3900175 0.27957863 -14.058363 4.786516 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463825 26.483076 8.889223 -3.8604295 12.765242 1.8578576 18.888319 0.1369295 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356169 1.5735579 6.6827927 -7.780188 -0.2158545 5.5155535 5.3411765 -1.6555718 -9.703211 1.2744743 6.075592 -12.320817 5.235711 0.20912445 -8.515175 -20.865133 13.982514 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.53196 6.787878 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194477 -0.50835365 -0.63993907 4.3442273 -1.9256668 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918539 -17.53771 -0.68950176 11.661287 5.1059155 -1.4943489 2.90046 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071708 -23.878445 19.86718 10.223584 -15.570824 10.235924 -0.11029613 5.890707 -15.353362 20.516405 26.683113 5.5546026 6.699165 -4.364279 19.973495 17.067009 -10.59051 0.04394277 5.359038 5.687135 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367555 5.1148357 -12.43861 5.0127115 0.21614589 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320934 9.814903 14.101135 10.698382 -3.1319087 -4.1172023 0.9727206 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.7911217 -12.452092 0.3119548 1.3533101 -4.8303947 4.324677 -10.554864 4.408814 -1.2951686 8.643358 6.6898656 2.99246 8.53321 0.7398002 9.830165 2.3937423 1.545279 2.6700692 2.857987 1.4173589 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276876 -2.8442123 0.7935835 -0.20725223 10.26616 2.808643 -2.8236966 -9.599147 -4.775314 -6.601723 10.4386015 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474777 12.499078 -5.117874 -12.324971 -11.976736 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162159 13.570319 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682804 3.3170166 1.9003752 -8.680937 -3.494672 -2.4131582 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934175 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.244109 9.2020035 6.911906 12.634851 -2.559824 1.4023806 1.0362087 1.3544112 1.3557962 19.317888 18.253464 -1.7847242 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369173 12.695848 -11.488305 -7.423477 -4.9910636 15.461267 4.7435975 6.320052 -7.4914584 22.012423 -1.8381581 5.521445 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Beta-D-ManpNAc-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp is an amino trisaccharide consisting of a 2-acetamido-beta-D-mannopyranose residue and two alpha-D-glucopyranose residues joined together in sequence by (1->4)-glycosidic bonds.
4261	-2.2079897 8.80038 -2.4058886 -6.837988 4.554215 -9.149662 -10.264343 6.2074623 -6.2967463 3.9852366 6.683545 -6.04102 3.3444254 3.4616265 4.148896 -3.7689543 2.429148 1.7872863 -10.471746 4.9481726 -7.1505384 -2.410846 -1.085432 -9.90745 0.10397145 -0.75487494 0.6904447 8.587294 -4.597338 -7.4339104 -1.0255191 -2.89786 3.788633 3.9621098 -1.2522907 7.11697 5.1617928 4.2172565 1.3459078 2.7902768 -5.3158116 4.077366 3.209905 -3.907168 -5.4781833 -4.966676 9.15517 -4.4236746 -2.8479693 4.374506 9.365989 1.6987727 5.0228796 3.95254 -1.6191622 -3.0257802 -1.0673684 -5.9781938 -6.437044 -0.6337814 -0.49240214 -1.0306196 0.8844187 1.9578627 -2.5927534 4.388292 -0.5743604 -0.010470286 -1.1214646 4.3303494 -0.6561911 3.9773183 -5.442928 2.2930171 -4.6251354 0.91344666 -6.3625727 4.718618 6.1225696 9.647215 0.7489503 -4.782498 1.7814504 1.1198624 -1.4665284 -2.544362 1.9617342 -0.96695304 8.952607 -2.0605934 -3.738516 -6.5119386 -1.071137 3.7430058 1.1319927 -0.45576942 0.94838077 -1.5526319 -8.682678 -0.4551267 -2.3122063 -2.0454311 -5.770353 -4.516708 3.4470367 -0.20807432 1.562744 -7.197293 1.1132269 4.103971 -4.748587 -6.8432245 -7.4579716 -2.6348133 7.7759714 -4.902511 6.8510404 4.253443 0.86692053 6.7733455 2.1723151 -3.8547053 -7.0534525 -1.712062 10.750524 -8.541054 8.641732 8.579033 2.3463173 2.8650255 9.277798 2.1850696 -8.849838 6.279217 7.0912914 3.5890381 -5.2529273 -7.196648 4.637779 5.9613185 -0.36178595 -1.4018403 0.19805989 4.803739 12.216854 -11.909364 -1.4694319 3.9061842 -10.932304 2.6305728 13.5013075 -5.9323354 -11.401654 1.546385 -2.9779308 -0.36625636 5.4183397 0.8430159 3.4536028 -10.186881 -4.385705 -2.3095188 -6.522937 -4.636383 7.203211 -6.057371 15.219341 4.931155 -5.5067725 -4.717543 -1.4157946 -3.415445 9.894091 -0.082489625 4.8838286 -6.069452 6.6364636 0.4046401 -8.681086 -2.9809198 11.077715 -2.0272665 -5.2355895 -0.8753138 6.9545712 2.3602552 -7.6960425 3.6631904 -2.7149694 1.1386561 12.299731 -2.775193 -0.6140294 -3.4311686 -6.5783825 -3.0980113 3.4574268 1.1857691 0.46056002 -2.5996861 -1.9779567 -13.831864 1.3322045 5.09596 -1.0939875 2.794971 3.1443782 -0.16413516 9.811098 5.8475833 -1.7026975 9.2608595 4.590748 2.6539388 5.496844 3.5383682 -6.682296 3.9105852 -0.3535961 -2.812967 4.239204 -10.670579 -11.392411 -2.0833247 -10.053755 3.0707262 9.190904 -2.7669806 -0.2587701 -3.9072938 -0.2882491 12.090678 -0.5171175 -4.3847475 -2.425283 3.986766 -0.60222656 -0.17255366 2.7303364 1.0154963 2.5377624 -4.5531106 -4.241914 0.025725352 0.08690712 -5.184137 6.3468103 -0.0070050806 -6.025023 3.8907478 4.638241 7.446244 5.746354 -2.368879 -7.6614394 1.2830312 6.7275524 -6.694643 0.9407331 -7.9677596 -0.47529677 -4.3019576 -6.478591 3.281901 -6.166373 -2.4373536 -3.2230399 3.9347467 2.228824 5.233787 1.2244276 -0.13261825 4.3927174 9.941993 14.107449 -7.96591 3.5513332 5.0425973 -0.12540855 2.2750766 -8.350108 -9.3225 -4.678034 9.277496 6.801097 -3.2017486 7.156448 -1.5342537 4.220684 -3.811585 6.804954 1.2265737 7.3927712 -2.7796342 2.7621775 -6.211048 3.2616692 1.6687766 0.12795591 5.5189524	Entinostat is a member of the class of benzamides resulting from the formal condensation of the carboxy group of the pyridin-3-ylmethyl carbamate derivative of p-(aminomethyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an inhibitor of histone deacetylase isoform 1 (HDAC1) and isoform 3 (HDAC3). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyridines, a carbamate ester, a substituted aniline, a primary amino compound and a member of benzamides. It derives from a 1,2-phenylenediamine.
86291593	-4.925055 2.7670052 -5.0552907 -0.6645128 -2.2335172 -8.686219 -6.7463675 5.7392187 -0.1383445 2.6555247 10.61023 -11.094534 1.6214242 17.53028 6.5925903 -4.656544 6.696204 1.3782035 -17.156187 7.5386615 -10.17928 -2.696707 1.3827943 -8.918372 -1.1510075 -3.7941778 -2.3179984 12.062042 -7.0378027 -7.158936 -1.4494307 -1.5291326 7.179274 10.787364 1.12191 8.539319 4.853765 2.2932696 0.070702404 -0.7379957 -0.19777991 4.1941066 1.4464658 -8.125992 -2.0645998 -3.2005177 15.667256 -7.971636 -0.097673014 4.896694 10.627598 -0.47698262 6.626219 6.255885 -2.3512857 2.981815 -6.9881196 -8.496763 -7.1245804 -2.4617283 0.11126989 -0.7864662 -0.7761663 3.5192282 -5.1162496 0.28540975 1.5464082 4.3334813 0.4290616 4.3919206 3.0067546 1.8746063 -3.6827223 1.9783108 -3.8256047 -2.597238 -9.677644 11.215479 14.394002 12.691137 2.9704163 -5.869687 2.9675534 3.3260283 -2.0087616 -2.8843362 0.16795242 0.19063489 13.080722 -5.788488 -4.626809 -10.823767 -0.30575976 2.5685124 1.3652538 4.646151 6.1035438 -0.64957327 -5.533315 3.3559735 -6.2549324 -5.206274 -7.009545 0.21890965 4.803343 0.28950328 0.08637626 -5.877155 2.6086593 7.334961 -9.834514 -5.3331747 -5.6537533 -6.058723 7.3529263 -1.4026492 4.8595185 -0.24877107 1.8105109 11.089778 4.9358416 -3.7911797 -7.5989566 -5.605199 9.639087 -8.5903425 11.706407 7.7687893 -0.3306624 7.1158257 7.6913652 -0.5930742 -12.664514 2.1708076 11.946238 3.9821472 0.36281732 -3.416087 4.0315413 11.535694 -6.3633065 -3.0634515 0.52225494 5.415021 17.71436 -8.12924 -6.2839165 5.865029 -8.299233 0.8669268 13.365606 -8.574756 -18.88955 3.2082212 -4.116474 0.9974134 5.3926826 0.008154556 1.498529 -10.392866 0.35985276 -1.0684665 -11.706288 -2.2755647 8.434338 -7.771229 15.452691 8.517241 -7.163677 -5.283887 3.5637994 -0.47137916 9.189454 -2.8261607 6.418679 -5.703704 9.391183 2.9383342 -4.5123773 4.0823026 9.947962 -0.3816719 -6.74308 -2.6779623 5.8830533 -1.8065629 -11.456395 6.936388 -0.18503284 -1.3509297 12.330061 -1.6581478 2.138913 -1.7121482 -4.3552647 -2.2198718 4.416845 -5.1615953 -2.029686 -1.738238 2.4276407 -13.99935 4.685661 4.403732 -0.85089004 7.072848 -0.16301356 -5.836203 10.380763 5.2919874 -1.3222064 11.788272 1.8669878 6.8744373 9.128113 4.3213406 -2.0299716 9.142092 -2.6889606 -2.131553 4.0850024 -17.880793 -11.739683 -4.7657723 -11.165902 -3.23566 8.77235 -4.9370217 5.805041 -7.1662464 5.077721 18.699352 3.2451897 -1.545148 -4.850375 -1.0214301 -1.6764345 3.4544368 2.095743 -1.939891 3.3598163 -10.728904 -7.7079144 -0.6372806 -2.0961854 -1.4045231 11.307458 -0.42539102 -10.030184 1.1142259 4.1832 11.467363 12.942678 0.97252065 -9.568332 0.53086376 3.150329 -6.625458 2.499259 -7.915325 -1.0726404 -2.305413 -8.774253 6.5380816 -11.133034 -2.8959463 -1.8800644 1.0289006 2.1686795 7.233327 6.521388 -5.4032288 1.3610151 15.152282 17.396341 -7.5646987 5.477614 8.687203 1.4511966 -2.6702492 -14.1356325 -11.733943 -11.857142 12.533132 10.074048 -7.2251306 2.4793913 -2.25591 9.513758 2.9732552 5.503151 -0.99212694 15.511848 -8.961907 1.593667 -8.28494 -0.82987547 3.8546407 3.4895048 4.2640233	Dasabuvir sodium hydrate is a hydrate that is the monohydrate form of dasabuvir sodium; used in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It contains a dasabuvir sodium.
23672302	-0.034621865 -1.8591843 -1.1791211 -1.4841418 -3.601903 -4.5198436 -3.601366 4.817904 -1.7692289 5.255236 8.611191 -4.35786 1.1878577 9.754646 5.26138 -4.1131773 8.628271 0.5331382 -11.7028265 1.5447319 -7.4010167 -3.4319086 3.4816232 -7.506501 -1.8641292 -4.481192 1.1967593 9.62477 -7.0785193 -2.284388 -1.1018461 0.15579855 4.701248 8.797441 0.32519764 6.744934 4.91793 1.0386858 -2.2512262 1.1989698 -0.66143054 1.08684 1.9927895 -5.4906826 -1.7799615 0.13983977 12.642551 -5.08191 -2.0171485 4.821559 6.0694513 1.2450576 7.3642473 3.191903 -1.0800562 6.7277775 -3.5097034 -4.1585603 -3.5956945 -2.4581616 4.6216946 -2.263081 1.0023081 2.6317964 -3.0391135 -1.1301013 3.1217728 2.48978 0.15522507 2.2050617 0.029597014 1.6768553 -4.174518 3.7306418 -0.9010589 -1.0418395 -5.9394917 4.12852 9.992262 5.533565 2.315353 -0.81910235 0.8038286 1.9709966 -0.2678392 -2.181873 0.115009315 0.8652143 6.960023 -1.0106034 -1.6153903 -6.700243 -0.61383796 3.282399 1.9543186 4.994507 6.483555 3.400127 -2.4889333 3.9815984 -4.1630945 -1.1535875 -0.5561033 1.3060844 0.7424732 0.060728043 -4.2110157 -0.59750164 5.294411 4.3391986 -10.367592 -4.06555 -5.234811 -6.6829715 1.1971545 0.14844781 2.2602055 0.09477729 -0.5302131 8.43613 2.5193503 -2.4157214 -2.1692326 -4.7971187 3.4693687 -6.0274053 5.5917273 4.15487 0.4188359 7.4095826 3.838122 -2.6883867 -6.126017 -0.17874667 2.9581037 1.599517 -0.38060948 -1.2771144 2.053524 5.3975077 -8.81534 -3.2668695 1.4246876 3.5816448 11.716954 -7.681028 -4.8117223 3.9908845 -6.2183948 0.995079 6.561381 -8.682185 -10.24292 3.4444416 -2.525199 0.07424228 -0.55927134 -0.00684363 1.4664084 -4.553321 2.6137636 0.9096882 -6.596983 -1.9629424 1.8438396 -0.48514685 7.6516623 6.566197 -4.3570137 -5.2163577 5.067788 4.0488973 3.837749 -1.161891 3.985961 -3.6972318 7.981716 4.9229903 -5.0779653 1.8779676 8.580313 -1.019151 -3.2702734 -0.14181997 1.8048627 -0.5002191 -5.3723125 3.8373387 -0.8503251 -0.14903134 6.2157216 0.16080414 1.6618766 -1.4273013 0.3528539 -0.58833575 1.1827782 -4.605423 -1.3389041 -0.17252558 0.28531092 -9.754766 4.1279535 2.5582607 -4.123613 4.575035 -1.7907869 -2.4690795 7.5819383 2.954928 -0.3097147 7.48741 -1.4383717 5.097171 4.48223 3.183164 -0.97314596 4.6620936 -0.8183445 0.50337636 2.663417 -8.607537 -6.6788096 -2.9701636 -6.2475405 -3.8678975 5.8156176 -0.5565506 5.735336 -2.7869313 3.6692014 12.1039505 1.5512214 0.0027043223 -1.929353 -0.21878868 -0.6794474 1.5048656 2.2739441 -3.1376064 2.5012853 -2.3946018 -0.33561286 -1.4868222 -1.0293226 3.451467 6.7859116 0.16301553 -5.96474 2.0137613 0.5162591 10.549839 8.214338 0.18406215 -8.483041 -1.3209968 1.32275 -3.70578 2.745018 -3.4158497 -0.21147028 1.1658564 -4.2642837 1.7586116 -5.74657 -2.0071714 0.095312856 2.2415366 2.9684138 5.868464 5.323372 -4.529334 1.7570226 10.704923 10.399402 -6.460951 0.7723925 7.179007 1.3717855 -1.1578417 -10.399366 -6.145577 -10.117117 6.2056804 6.8122115 -4.034248 2.0499918 -2.7373028 8.362772 3.6642911 8.313993 1.3492637 11.265285 -5.221017 -0.43885222 -6.954448 -0.7804738 7.182574 3.2720807 0.7904117	Sodium dibunate is the sodium salt of dibunic acid. It is used as a cough suppressant. It has a role as an antitussive. It is an organic sodium salt and an organosulfonate salt. It contains a dibunate.
77983	-0.6780544 1.5088755 -1.0745504 -1.9038322 -1.5726389 -3.8821063 0.7244451 1.330326 -0.8770123 0.6140266 0.31959832 -3.5257268 -0.12347852 -0.5189543 -0.39125928 -0.804848 0.40596107 -0.6753454 -3.5792172 2.230437 -2.4198623 -2.9675908 -0.52779067 -3.0340285 -1.1548334 -0.23682812 0.86875385 2.3348079 -1.4387231 -2.5445304 -0.33608025 -1.5742718 0.1461477 3.2396998 1.6326623 2.5026183 -0.92028517 2.4694982 0.013787143 3.131764 -1.7761878 1.2848699 -0.14883158 -0.5656936 -3.3117194 -0.062324546 0.37675917 0.9654063 -0.5572856 2.8644881 2.118808 0.987777 0.45799446 1.9682946 1.2677612 0.21034452 0.21261272 0.61582893 0.40550685 -1.3752964 0.12690294 -2.9644942 1.7229782 3.1421807 -2.4131877 1.5033624 2.298406 1.2025008 0.75799036 0.6084198 1.1239119 2.3469946 -2.5096564 -0.28347167 -1.209115 -1.6033045 -2.1332097 1.0519058 0.12274001 2.0185695 -1.9769282 -1.3342175 -1.0510507 2.4590604 1.5258882 -2.839909 -1.4653709 1.2737952 2.4184022 -0.11122449 -0.59952664 0.23617437 -0.22850342 1.9807404 -0.41063002 1.3825362 0.046236813 -0.44311857 -1.6303165 -0.65862125 0.8277214 -0.7157788 -1.903989 -1.7014896 -1.0252404 -0.42556763 -2.4969206 0.24446782 -1.2013172 1.2986852 -0.8963078 -1.2815672 -2.1732085 -0.3251678 -0.28423327 -0.9678323 1.185001 2.4953444 0.5481571 2.3304124 0.37204716 0.58821505 -1.5876358 -0.9795767 -0.037429534 -1.2900379 3.6372356 3.0908456 -1.4427953 -0.37248486 2.7976017 0.49139562 -2.7736719 1.4372153 2.3214724 -0.043034546 -0.4933114 0.87376595 5.8395505 0.19223139 -1.4348904 0.042063117 -0.9298307 1.7548678 3.4698102 -4.3697987 -1.7354053 1.5314345 -0.96686536 0.743795 -0.08220035 -1.3181069 -3.4728174 1.0247064 0.6994222 0.16803852 3.2546353 1.9051526 2.7299304 -0.5821982 -3.4697108 0.47922832 -0.15500708 -2.1051884 -0.74338996 -2.5282235 4.574509 1.902064 -2.0408874 0.19218244 -0.12248274 2.2205262 1.712763 1.3085599 -0.99293023 -0.5048329 4.1745496 3.2391887 -2.6195772 -3.129475 1.7776124 -1.5799093 -3.027665 1.1556199 2.2148726 1.3696283 -2.3256736 0.44484895 1.3258045 2.1757805 3.364121 3.0214186 1.2551982 -1.3529241 -0.6519484 -0.022285685 2.5155914 1.2873312 0.9554955 -0.76233315 -2.8946793 0.2507129 0.6437143 2.6807003 -1.3160603 -0.7433587 2.127599 0.23537979 1.9703561 1.9501884 0.79051954 0.023452997 -0.14024472 -0.76202506 2.1621456 -0.19790319 -2.3977804 -1.2265121 2.613274 -0.14925934 -1.1349422 2.0784256 -2.3761952 2.4007518 -3.7171488 0.43081743 -1.7657751 2.7995684 -2.1969194 1.5740131 1.1818398 1.6563977 -2.1181588 -1.0386451 0.95640635 0.4335757 1.5359411 -0.0845373 -1.7805947 -0.9051772 -0.58695126 0.9173427 -0.15479109 0.4396908 0.7323711 -2.0518978 -0.6002189 -0.5056163 -2.4244018 -1.1511064 3.0972035 0.88115877 -1.5854154 0.80505085 -0.87533253 -0.29318097 2.1473217 -1.075395 0.048955977 0.40342942 0.38948327 -2.4677222 -0.2090641 -0.44476378 -0.35646003 1.1947441 1.7318672 -0.5124372 1.113774 -1.6701751 -0.4416793 -0.4264563 1.554476 2.3662312 1.9725275 0.34583506 -0.9233784 -0.92710114 -1.2127533 -1.4309151 -2.9388309 0.88734794 1.4124372 0.37036294 1.8753023 -0.62449634 0.40442148 -0.2087685 1.6098984 -0.23840584 3.9187434 -1.3162761 1.9980505 -2.5371163 -1.5361949 -3.62104 -0.4310926 -0.89794713 2.3783185 1.85214	(R)-methylsuccinic acid is a 2-methylbutanedioic acid in which the methyl group at position 2 has R-configuration. It is an enantiomer of a (S)-methylsuccinic acid.
41540	-1.9243866 5.029881 -3.4749038 -2.4627907 2.4545014 -4.612851 -8.125212 0.5006644 -2.90768 -2.2013843 5.0143948 -3.4333487 -1.0549963 4.5017715 2.109415 0.29360256 2.0971978 0.4178207 -8.99938 4.122597 -4.548463 -1.838331 2.1839206 -4.0765996 1.4227725 -0.82403517 -2.4524956 5.125918 1.0393409 -2.7458844 -2.7449627 -2.3292336 5.847377 3.8011732 -1.0933714 5.693954 2.850932 0.42262056 1.0423973 -1.3813468 -3.3921936 -0.80316633 2.2044754 -5.445197 -1.9264504 -2.626384 6.9875636 -6.0332007 -1.0479434 1.9174811 4.6738634 1.3485534 5.5353394 2.6126928 -0.51577276 2.7530491 -4.609806 -4.1241317 -6.1996555 -0.35934216 0.3236547 1.8328747 0.46784255 2.8252027 -1.0851922 2.9617763 -0.21030639 3.2957041 -2.9774835 3.9274392 1.1702057 4.802261 -0.026838303 -1.3232973 -1.2144228 -0.96859574 -0.20075828 5.125588 7.0808496 6.711336 2.8856652 -2.8995066 0.7350506 -1.492058 -2.4557712 -1.692847 0.46245176 -1.1897708 6.7070994 -0.28433478 -0.20684427 -6.0667405 0.295345 2.15619 0.20947531 3.0448654 -3.4859324 2.3967724 -6.764465 0.7488199 0.7370928 -2.519874 -5.3022747 -2.4977736 2.9875727 0.9321314 -0.11107558 -1.6960933 1.2085683 0.3071045 -1.3487673 -5.680862 -2.8290687 -3.670435 3.7457638 -3.4378934 3.4071023 2.068618 -1.2112882 2.9608822 1.490425 -4.0853214 -4.315989 -1.120804 5.29425 -2.6500828 2.0185885 1.9658169 0.1878961 -0.4441245 3.1676438 -0.9500165 -6.794723 3.8836691 5.359236 3.8355005 -1.716547 -3.9765487 0.516672 2.9949758 0.5514292 -0.35938007 -0.3046206 0.8215213 6.452595 -6.795072 -2.2205498 2.2657347 -5.843639 -0.12998778 7.5450473 -4.6772003 -8.472911 1.4390801 0.091293275 -0.1281237 4.440932 -1.9289148 -3.529209 -5.898702 0.8668926 -1.0634447 -4.2554717 -1.8388186 3.281057 -3.4961185 10.453729 3.318433 -3.0558271 -2.6487925 -2.5812907 -1.055277 6.676436 -2.785771 3.7309692 -4.670867 2.5370777 -4.6972632 -4.4818406 0.19809243 5.5939236 1.5342677 -3.971513 -2.8370118 4.064437 1.5060561 -7.37841 3.3973117 -1.8816462 -0.9052931 6.845223 -0.7900728 -0.93096584 -2.2061155 -5.8732038 -2.909183 3.063354 -3.2018769 -1.9609283 -1.529366 3.1848254 -9.346715 2.7076232 0.8924216 1.4340767 1.1847376 -1.4627557 -1.6640004 5.1034455 -0.03805749 -4.1782165 8.149676 3.0474336 1.5054284 4.358797 0.099787734 -2.6257188 0.4539751 -2.5901163 -1.5850377 4.213599 -8.758636 -4.318593 -2.5184004 -3.2779675 0.003482893 5.2733154 -7.65717 3.1263952 -3.4800665 4.254204 7.446725 3.6883245 -0.042378247 -2.4028194 0.03336969 -0.9059037 0.10949841 -1.016238 2.8113031 -1.2322463 -6.5153403 -2.123277 3.0299447 -2.9461424 -2.3203316 4.943611 0.57003343 -5.1266365 0.4039587 0.04135701 4.716575 3.5676441 -3.164548 -4.0181603 -2.0034444 4.612574 -1.1809719 1.8179755 -5.521397 -0.9137859 -0.37987614 -4.119315 4.050342 -5.942022 -2.4143298 -2.416676 0.6329744 0.7024447 4.071291 3.3014798 -3.4978456 1.5986989 7.547778 9.129321 -5.207427 2.4463825 5.9544835 -2.2161493 -0.5044239 -8.145231 -6.6947126 -4.084962 6.017438 0.80321234 0.58199775 4.6412454 -1.4266568 2.5898695 -2.3683171 0.55360717 3.9077487 2.564149 -4.2613673 4.8320456 -0.13765906 2.364191 3.902066 -0.9217707 2.8207667	2,3,6-trichlorobiphenyl is a trichlorobiphenyl that is 1,2,4-trichlorobenzene in which the hydrogen at position 3 has been replaced by a phenyl group. It is a trichlorobiphenyl and a trichlorobenzene.
443295	-2.2706356 5.5020275 0.637144 -9.035802 0.51457 -11.355574 -3.4960048 3.5047948 -7.677202 3.1168885 6.8835034 -8.441421 1.1706854 1.8576021 1.0718002 -4.1809874 0.60831326 -2.9061432 -9.98789 5.216251 -10.379616 -5.330365 -3.996271 -9.265122 -4.0650043 1.6442301 4.85094 8.364169 -4.515194 -9.040265 -1.147121 -5.349946 -0.8243756 7.119776 4.8556376 7.1727867 -0.27911732 4.426619 -0.4375185 9.847807 -2.4307132 -1.8848065 0.49143714 -0.2530254 -11.405491 -2.6168876 4.488373 0.8653043 -2.3723342 7.608933 8.963947 2.3135657 2.5227726 5.0712185 5.106289 -1.5579349 3.5002205 0.68514925 -3.2746727 -2.0364544 -1.6756411 -4.8577943 7.1426883 7.4521575 -6.7888246 6.145439 3.9720788 3.5170348 -0.69020706 -0.40284327 0.08696617 7.6932454 -8.848078 0.88005364 -4.9018464 -0.12348418 -6.276967 0.09702355 1.7635939 8.132969 -8.220401 -2.5786705 -1.5765592 6.5749574 3.7537723 -5.635498 -0.44469374 1.8125819 7.253328 0.4001912 -2.0165331 -0.75944924 -0.43577194 4.927054 -1.1516628 1.4423438 -1.2702612 -0.43230155 -7.115338 2.6410074 0.92713934 2.3919203 -4.074782 -4.603744 1.2726742 -2.8850636 -3.2076895 -0.17759128 -0.24013253 6.706583 -7.4822226 -8.24809 -9.218425 0.26205882 0.24484967 -4.4936237 3.5076241 6.8917274 3.1092622 7.356705 2.9316812 1.4535875 -4.2366567 -0.8128053 7.2625294 -10.463128 12.123041 11.423993 -1.577328 1.0904067 13.092524 1.2917749 -9.524636 9.263812 4.904319 -1.725614 -4.954063 -4.3721743 11.265771 1.4914868 -1.8516102 -3.0209074 1.3459998 8.969947 12.6743765 -11.740274 -1.2497725 4.9305944 -9.004129 -0.11720404 4.7012 -4.2036185 -9.436546 5.016111 -1.2569281 -2.7207572 4.3132105 2.8516016 7.629459 -7.1009474 -10.653212 1.7934605 -4.344019 -8.3905325 4.161742 -5.7492585 12.908743 6.1283226 -5.911811 -1.8710186 -3.9061315 6.0559683 3.0942245 2.004091 0.3734018 -6.8624635 13.620542 9.07905 -14.114781 -14.869369 10.039794 -2.395829 -5.549188 4.2834 7.166185 3.7068071 -6.8406343 1.81336 3.0950081 6.4373274 10.089461 5.8481264 2.267729 -7.1844854 -3.8139927 0.073919035 3.5410497 3.0147607 2.744483 -1.4749 -4.399772 -7.8818107 2.1272671 7.0117903 -1.9855309 -1.9779345 6.0559034 2.07442 8.016686 4.0915966 0.2901967 2.1645598 1.7259648 -1.5369344 3.9061797 3.799491 -8.468618 0.81408525 3.2995224 -1.7003202 0.2826525 0.8871484 -6.716596 1.81034 -12.707158 2.4446955 0.34136343 2.3129764 -6.749309 4.7573886 1.4203228 5.467499 -6.9289536 -3.4227386 2.587902 1.2065992 2.6644046 -1.372884 -1.2646708 1.1844867 2.264454 1.2403871 0.69362974 -2.830687 3.0079513 -4.0533075 0.7552415 -2.3039448 -7.864162 3.63593 7.299482 6.0233974 1.2344292 3.744502 -4.8567142 -1.5041404 10.079342 -4.466386 1.9257252 -1.429979 2.479254 -5.599603 -6.394308 -1.5564421 -1.0539765 1.4082896 5.0133386 4.0564632 8.397457 -0.52115476 -0.1889211 -3.1749885 3.36885 8.5712385 10.994515 -4.0253367 1.9921355 4.431473 -1.9175985 -3.0201988 -9.830717 -2.1338253 -4.1535563 8.075439 9.300301 0.77596825 2.425315 1.1622343 5.6081443 0.1265397 11.696325 0.69120324 6.7248816 -6.0575523 -2.3917139 -6.3976307 0.32313466 0.9798441 4.1001177 2.8048158	N-formyl-L-methionyl-L-leucyl-L-phenylalanine is a tripeptide composed of L-Met, L-Leu and L-Phe in a linear sequence with a formyl group at the amino terminus. It acts as a potent inducer of leucocyte chemotaxis and macrophage activator as well as a ligand for the FPR receptor.
57339238	2.6656244 1.262974 4.127405 -5.278287 -2.7098374 -5.2590647 0.027695596 4.37356 -1.0569777 5.3131995 5.231553 -2.4698856 -0.2354961 -4.092793 -2.6522374 -8.435507 -1.1037343 -0.5983039 -4.112794 3.4069614 -7.0903234 -6.2747173 -7.7874026 -6.906385 -0.099086404 6.0846033 2.0335534 4.2891455 -1.0660706 -7.994753 -3.9412482 -10.64082 -1.1069127 5.0206747 5.163573 2.555678 0.4955582 11.289984 -2.1718607 9.223001 -7.3479395 -6.6432347 0.666226 -0.36976254 -4.086462 4.9554195 1.6942257 -1.6605105 -4.241276 1.2244122 8.274148 -2.3830216 7.8981605 6.0140195 6.1415462 -0.38342714 2.7458682 -1.7223216 -4.6303434 0.98504657 3.8833668 -1.5465304 -0.7034249 2.111424 0.5866736 1.7338277 2.5143702 -1.7369126 1.7683206 -0.6698445 3.26339 0.39582956 -7.791094 -2.6367793 -6.2010183 -1.4881026 -1.5029067 -2.4302077 1.7709646 3.9429448 -1.5446665 -6.70916 -2.978856 0.8641994 -0.07087618 -3.0872273 -1.489527 8.514397 -2.1786094 3.1781795 -3.4044755 5.297709 -0.6753466 0.41201973 -5.0306506 3.7632382 1.1301273 -0.1846922 1.4844682 -1.1715431 5.797536 -2.7485201 -5.29583 -2.4453604 -8.330239 -0.7559854 -0.27085584 -3.0512557 0.58668387 4.654248 -3.2428796 -0.6680273 -5.4281816 -0.06403123 4.1425 1.9569193 4.570139 -2.1432228 -0.55391437 3.311041 10.008479 -4.2205815 -3.130919 -1.6530435 -0.8466958 -7.353077 6.9120812 2.619047 0.45733193 2.1053357 6.2488446 -5.2343283 -4.6830373 2.8164065 3.4089892 2.6837888 5.6286087 -0.06018345 12.257158 -1.1555314 -3.0882463 -1.4606768 0.04714197 3.3116693 4.954255 -4.518994 1.0579053 6.3405976 -0.1714324 1.9630979 1.744886 0.4699289 -9.00249 -4.6669006 -0.6682396 -0.042708553 8.524416 0.9010595 5.4650173 1.716548 -9.317204 2.1069086 -3.897881 -4.8394523 3.6509476 -6.994747 4.3634877 6.052847 -6.848171 4.980868 2.1266692 2.3647552 2.139437 1.6163359 1.2195292 -1.8023694 5.5456557 5.83152 -0.89860547 -7.0831 4.705681 0.9921205 -2.7526822 0.6574521 -1.138506 -3.9596455 -5.288883 5.6047373 3.2336273 4.3284364 6.044478 9.088678 -3.3834977 6.0958147 -6.5339518 3.336611 3.3703322 2.6165917 1.076883 -0.82709014 -8.053781 -3.4543772 4.3675537 9.318148 -2.5715244 -3.933624 3.0490217 3.740734 0.8693103 4.5817676 -3.8220177 -0.30078536 1.8689921 -4.01055 3.7188916 -3.1021795 -6.403811 -4.3430495 2.5237606 2.2905893 2.2119884 0.21349192 -4.4869156 6.492467 -9.076173 -4.00619 0.5758229 0.33025682 -2.4518692 -0.9374737 0.8052081 1.1223083 -3.8897474 -0.7869877 4.093521 -0.51872283 8.4392185 -4.434293 -2.330431 3.8264198 7.525767 0.09296316 -3.0395098 -3.4105358 4.001281 -3.563806 1.0691769 5.6362677 -4.6100945 -0.18292482 9.514107 4.491887 0.57318914 4.0661364 -0.4496305 -1.8386815 6.2255516 -5.1041393 0.93963516 -3.7944782 6.7778 -3.584617 2.131377 -4.008003 0.53525186 3.2127893 -0.5587002 -0.07042737 8.448438 -1.672089 -0.39214987 0.6817052 11.854235 9.05532 6.062039 -1.0125873 4.225537 -1.0366144 -6.3197174 -3.2957366 -3.1344323 -3.2282572 -5.217869 -5.511098 7.6041193 -1.765482 2.2363498 -0.9020538 3.2547932 -1.564714 12.6249895 0.40802142 6.089188 -6.783957 0.036426514 -7.7030454 -1.9858224 3.2934475 11.0102625 2.1166973	EDTA disodium salt (anhydrous) is an organic sodium salt that is the anhydrous form of the disodium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-).
656486	-2.407159 4.588257 -4.0749474 -1.7284293 -2.4556599 -5.3649387 -2.9852147 2.5005562 -0.39198613 2.4812796 3.041747 -6.493277 1.2704304 6.455036 1.7554642 -1.9250615 1.3443241 0.38746727 -9.530652 3.6658292 -3.6158867 -6.1240115 -3.457393 -2.2140543 -0.93379354 0.44242215 -0.87519807 3.9648411 -2.2890484 -4.3716598 -1.6055491 -2.4209812 2.2574315 3.8514183 1.4279577 4.2506604 -0.98909706 1.6265175 1.0148151 3.1942236 -0.5392941 -0.29284638 1.1969503 -2.6652648 -2.9432936 -0.8598096 0.7507148 -0.7282647 -2.1038954 3.2294598 4.1019473 0.5359684 0.7574995 3.0816538 0.28381926 0.88852125 -0.53141576 -2.5917997 -0.8925859 -2.1043434 -0.9854178 -2.30642 -0.25646457 1.2852198 -2.4285727 2.4153056 2.5874412 4.3349724 -1.46138 2.235054 2.625425 2.0677247 -2.5918722 0.2038391 -1.241251 -2.2863555 -1.735647 4.1204543 2.411118 5.4369555 -2.3142786 -2.6935594 1.2450802 2.4961593 1.2199087 -1.7407914 1.2197454 0.3830268 5.597019 -2.0954194 -1.2320695 -0.74025935 0.090335146 0.5385218 -2.0840425 2.8289144 1.5598891 -0.25282654 -3.877717 -0.69066584 -0.37571424 -2.004204 -5.7766185 -2.9568334 2.7772849 -1.360453 0.8607656 -1.0711566 -1.0453154 -0.08966272 -3.2549176 -2.7000723 -2.9129512 -1.2024267 1.7485985 0.305533 0.7110089 -1.1240954 2.6694703 3.2679899 1.0159336 -0.77530026 -4.9862065 -1.5031188 2.2541788 -2.7522705 4.65605 4.1042976 -1.0682844 0.53628045 5.3574057 1.8796029 -2.481705 -0.8989969 6.543224 1.7486991 0.040133312 0.7156025 4.907612 3.378679 -1.0890554 0.46938223 -1.1849203 3.639551 5.3451176 -3.8234363 -2.713488 0.68385625 -2.305816 -0.117912896 3.4501388 -2.591362 -8.500422 1.0450549 -1.2399721 0.89148104 5.9130006 2.1023996 -0.06418648 -2.109693 -0.7470138 3.2700002 -1.553409 -3.331789 2.4252083 -4.3241887 6.6458697 1.1575564 -2.5751476 -2.5560155 -1.3276349 1.3496866 2.7128084 -1.5141804 0.15816185 -2.0963428 5.17721 1.5786835 -2.8946939 -1.3643703 2.5839896 -1.4757819 -7.2467823 -2.2736366 2.5600154 0.30292583 -5.1211967 3.4040654 1.711726 1.2527256 4.5009155 3.4320621 2.6084342 -2.0947387 -3.1167157 0.59733784 2.6364791 -0.1778624 -0.1691725 -2.6115644 -3.2559545 -5.373296 0.14285624 1.6952637 -0.48083904 1.7728028 2.0626483 -2.665829 4.3265476 1.6352949 0.9401295 5.0675573 1.7950947 0.5446709 2.445858 -0.7228063 -4.0160675 0.82174796 1.0427355 -1.063431 -0.16995013 -2.2991948 -1.5581243 2.3769338 -5.638726 -1.6608547 1.9406247 -0.5310976 -1.4640889 -2.3219132 0.5338326 4.577048 1.1058537 -4.269938 1.1969714 0.99174005 1.2367312 -1.576854 0.43494317 -2.9877157 -2.2521648 -1.8243846 -3.0123794 0.48808402 -0.14946862 -4.0950828 1.691261 -1.0996466 -2.5614512 -0.5251258 3.896883 2.5529602 -1.995235 1.8750808 -2.1461825 -0.9648142 3.8828704 -2.3615 1.7807628 -0.7807816 -0.7992313 -4.2817025 -2.1002357 2.6672454 -1.4282602 -0.1408973 4.0688725 0.84343 0.850348 0.44800693 0.44667727 0.969164 -0.3679295 5.5947027 4.288601 -0.55422103 1.5786963 2.3399897 0.93661743 -2.8878102 -5.6089544 -2.8097818 -0.8028219 2.8402865 5.2981215 -2.6447728 -0.41241562 2.488385 2.9115925 0.43087336 2.254363 0.8493371 4.155459 -1.1160244 -0.46136358 -2.8591173 3.9343307 -1.0458435 0.76000166 2.8816297	Topaquinone is a non-proteinogenic alpha-amino acid that is alanine substituted at position 3 by a 2-hydroxy-1,4-benzoquinon-5-yl group. It is a non-proteinogenic alpha-amino acid and a member of monohydroxy-1,4-benzoquinones. It is a tautomer of a topaquinone zwitterion.
4823	-2.1899643 7.529624 -4.552353 -2.0663242 1.4671952 -6.2472887 -8.267412 2.0647197 -2.4996467 2.4282854 5.0134296 -7.9026966 1.3382385 14.440855 4.1321898 -1.5258982 3.513873 2.0946894 -10.750221 5.725668 -4.7159863 -2.8860543 -0.7057986 -5.78256 -2.4945676 -0.84765553 -2.6401196 7.641271 -2.9378684 -3.7278373 -0.27402097 0.54729986 4.3813353 5.772381 3.1709573 4.57604 0.019792698 2.293929 -0.5226706 -2.4109824 0.3400007 4.36972 0.514387 -5.3673964 -0.39535525 -5.2248425 8.489432 -3.9810767 0.8840759 3.3090336 6.644059 -2.224917 3.9211378 3.3453321 -1.4001982 -0.1828604 -2.7793446 -5.697936 -6.2091017 -0.19226778 -2.4398127 0.6413153 -2.9408774 3.396733 -1.3482926 -0.14588669 -1.674784 3.6272402 -1.5254626 2.4384353 0.598691 2.6289685 -2.6931424 -1.1657449 -0.8852625 -2.135711 -6.6871586 8.9420395 7.722589 8.747581 1.8920169 -4.758789 3.2487595 1.9630282 -2.0559602 -0.46525884 1.676003 -3.0065842 9.184627 -6.0551076 -4.3019643 -6.62093 0.06907146 -0.057713464 0.7796895 3.2148604 -0.26376462 -0.6120235 -4.4739265 0.38123694 -3.21084 -7.342446 -7.123707 -2.8730059 7.638528 1.6477693 0.9622494 -6.805911 -0.8449301 5.463859 -4.5880523 -4.554547 -5.064459 -3.8239768 9.588767 -4.982326 5.314182 0.09532412 3.0686269 6.596143 3.3045294 -1.3465788 -7.917809 -2.3109658 10.874128 -7.595924 9.821476 4.7127423 -1.120331 4.209224 6.1329165 0.025421878 -9.432238 1.9994775 11.061643 4.516059 -0.37336808 -2.9105232 3.3607404 9.097174 -2.8205154 -2.2695177 -1.4653281 5.8664007 8.754645 -3.6833427 -2.5234811 2.881681 -8.0363 2.6780114 8.16669 -2.518333 -16.742393 1.2703081 -2.9194386 -2.4054015 5.8704553 0.81566215 2.0810225 -10.928716 -1.3442426 1.1995766 -6.356446 -2.8320663 6.5581884 -5.061321 9.771463 4.722323 -2.2308455 -2.8531442 -0.84721804 -0.8446741 6.3669963 -2.4708443 3.6315982 -4.4531817 2.0960815 0.6992678 -1.9000392 3.5837643 6.1857944 -0.8800333 -4.445054 -3.654993 6.462206 -4.5216136 -7.8416147 5.246185 -0.3330817 -0.8977763 10.523685 -0.9395844 -0.047578886 -3.4019885 -5.5495353 -1.2836258 3.42144 -2.4258895 -1.0774417 -1.3014214 3.8042274 -10.1161375 2.848443 3.48645 1.5227247 4.6095076 -1.0922443 -2.0567434 7.7960076 3.6553795 -0.8611002 9.845225 4.2652235 2.9016387 7.571522 4.333694 -0.31666163 4.677335 -3.2317152 -3.3465433 3.5410314 -14.315278 -6.788708 -4.266701 -8.701034 -1.1577333 7.988543 -6.8610315 2.4047327 -5.601889 0.27243787 8.371396 3.3676646 -5.076856 -2.7095695 0.98052543 -0.08012747 0.3289512 3.0215964 -1.5109799 1.2636917 -7.9767294 -5.2680387 0.01564344 -1.6931646 -4.083459 6.1573796 1.0133996 -0.95765823 1.235777 2.9685335 4.5366845 4.0359 1.08798 -3.7872064 1.7551124 5.2509446 -6.0565515 0.82249457 -7.0909333 -3.053511 -3.508896 -10.46948 5.373327 -10.356709 0.19963184 -2.9665954 0.23808134 1.1202033 4.0832653 2.0806665 -1.1693327 0.0894092 8.502898 10.5820265 -5.5463343 5.2277393 3.8864584 0.71838534 -3.3418694 -8.851764 -8.86515 -4.6735425 8.296551 3.2064338 -5.30057 1.7410505 -0.7983719 7.083821 -1.5881618 -0.89650595 0.29339653 9.719106 -3.5243185 1.6215407 -4.795858 1.3937314 0.24153566 0.013674963 5.3496075	Pimobendan is a pyridazinone and a member of benzimidazoles. It has a role as a cardiotonic drug, a vasodilator agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.
19379894	3.9828866 5.938576 0.7049735 -3.9977784 -1.1292124 -5.470487 -0.5274915 5.7398767 0.8227688 5.6364985 7.8688736 -3.0518985 1.4126253 3.1701674 2.2730417 -5.5014567 1.572365 0.3176819 -8.709081 -0.77948344 -3.4341192 -5.9803333 -5.528127 -4.5487995 -5.7805924 -0.57290435 0.51190543 8.887252 -3.9232047 -4.2590857 -2.435255 -0.69980985 0.8288885 1.7167957 7.929062 3.466977 1.5805285 4.5480647 -0.77535516 -0.9351089 -0.51998794 0.13998923 -1.1245983 -6.614295 -5.508154 3.1584268 3.176379 -0.80501723 -1.640791 -0.21589294 9.416851 -4.0151587 6.2819004 5.6049795 6.620634 -3.0599415 -1.9852812 -3.191963 -5.1001363 -5.0611563 4.2824025 -3.5914102 1.7388313 6.5172315 -1.258546 2.7762666 3.1101272 -2.7476423 6.083053 -1.0715811 2.83376 4.076484 -9.236878 1.9154359 -1.3622684 0.77567863 -7.7968054 1.8874856 2.4186287 -2.6816518 -3.2580938 -2.897007 -2.9420593 -0.4246009 -0.20755184 -0.18953805 4.6956387 0.9434154 4.989747 -0.5815809 -1.6530899 1.3360848 5.021841 -0.29092577 -3.7517767 1.4270734 8.167529 -1.1794215 4.9298234 -0.8510165 5.4582157 1.5963299 -5.086366 -2.736231 -5.1154146 0.09424616 -0.33058143 -3.0790176 5.277044 5.6237817 -5.6112747 -1.0215765 -5.5813103 -0.43681198 3.5206218 0.21785271 -2.6673775 -1.0371157 4.690991 5.072526 8.133783 0.17665744 -2.5310688 2.6966317 2.253593 -10.823245 8.142498 7.703009 0.26826626 7.227321 3.623409 0.15599994 -7.780848 5.0181932 7.417296 0.01597298 4.5690684 1.86374 11.956138 5.8231173 -2.1300137 -0.9831816 -2.868894 5.2818613 6.8450813 -13.412666 0.6703888 7.124621 -8.165289 1.8356684 -0.10004139 1.7595117 -11.075126 0.59436417 3.400776 0.92723244 5.225981 9.718922 9.164606 -3.364513 -7.246062 3.5105453 -5.2801766 -4.9675455 2.341549 -3.3106675 3.4837377 4.7499156 -8.313112 1.076663 5.32524 9.0644655 1.0328897 -0.2591321 -4.2936835 -3.772472 9.922488 6.122032 2.727655 -3.2887764 -1.6946175 1.4470502 -5.453274 -2.0040643 2.7577267 0.5219458 -0.88213104 -0.32979065 0.8921002 0.05894789 1.0786636 10.020296 3.3702164 -1.4393883 -2.2495103 0.5534064 5.534243 -1.1250044 -2.749587 2.076903 -4.943808 -1.6231599 4.717441 6.6359425 1.8663414 1.457149 0.9724862 -1.0227857 4.3451786 4.401296 -3.6488948 0.1035085 -1.3805255 -3.708241 -0.41835868 -1.0159746 2.3442762 1.1154277 8.286673 0.8416337 -2.0479543 2.843215 -4.183348 3.2248974 -5.8375454 -0.5957786 -1.698218 0.52017915 -0.98874676 0.45920146 -0.44361407 4.4193454 -1.8292592 -3.2878094 1.985599 -0.85413265 4.544255 -5.3579154 -2.7864265 -4.7416725 1.7343254 2.64329 0.7673529 -4.8969116 3.1538687 1.7518625 -0.29882103 1.1959685 0.108161956 2.8351724 1.5409348 -0.08484856 1.8420568 -0.05512029 1.1157109 0.034068286 1.1979016 -5.434682 -1.3476039 -1.2505963 -0.27985042 -4.3703117 -0.867002 -1.9043889 2.5863156 1.7566411 0.7352637 1.9353769 2.8244174 -2.4153543 -1.9420968 1.0702571 5.5269165 -1.1541407 4.213835 4.9457545 0.5665491 -4.3665004 2.3452802 2.3370562 -1.7932434 1.1918306 -7.4258485 -1.5922434 4.270134 -3.4979076 0.7096671 -2.6060376 4.2754807 2.453772 6.808428 2.2228165 3.248317 -0.80193424 1.171999 -3.7454772 -3.1852007 4.409702 2.8415194 3.7171423	Geranyl diphosphate(3-) is trianion of geranyl diphosphate arising from deprotonation of the three OH groups of the diphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a geranyl diphosphate.
5282920	1.5329756 3.0715375 1.5990126 -7.479509 2.0040803 -4.6260595 -1.4221127 6.4098005 -5.0792418 3.4182608 3.7318227 -8.926358 0.059253603 -3.625604 -2.0526798 -4.520979 -1.8899136 5.521449 -8.476812 -0.52507424 -5.341738 -3.8029013 -0.52456355 -14.252166 -1.9236916 8.828102 0.6550277 8.052145 -5.969905 -5.0165024 0.76200503 -4.6943016 0.3096819 6.07721 6.213745 6.059669 -6.209367 15.469728 -2.5749633 7.9669447 -3.3740916 -9.219958 -0.13510698 -1.3279843 -10.509983 0.021644339 -3.0667653 3.865471 -0.7376713 7.2319446 6.1537995 3.830087 5.6979537 5.9928865 4.401352 -7.5806723 1.4595414 -1.3394014 1.6333333 -3.2817838 -2.207426 -10.917703 1.1162013 12.144578 5.9862638 -0.07076204 -1.3422627 -0.9744807 2.746329 -2.507626 0.036352664 -1.9440004 -3.5730228 6.478099 -2.1515079 -0.82192117 -0.21076488 6.0073957 0.8985937 0.8009312 -6.925573 -3.0899014 0.18752027 6.3656163 2.5230412 -0.07485822 2.9908814 3.63637 11.604862 -5.8062305 2.221417 7.256627 6.1777973 -1.1103622 1.1605474 -2.059587 0.99795604 -0.6478029 4.6127367 8.296854 5.354784 5.0482597 -5.70798 -0.89475024 -9.069512 5.838665 1.8103021 2.853322 4.6052547 8.886513 -4.5454097 7.2335286 -7.5435414 -2.0367649 1.6048098 -2.1284533 -0.6126242 3.896993 5.0462246 10.72058 11.29309 4.8572125 -8.706958 -0.61265683 3.0325387 -13.625379 6.4613853 9.925852 0.95308673 5.2053733 11.257036 -7.800208 -3.6050758 3.554318 6.7965465 -2.3142848 5.45731 3.1168668 14.682646 -1.2609314 -8.01494 2.0425694 1.1197932 5.5269523 11.613076 -15.321377 -6.8346043 11.656825 -8.490457 2.1856973 4.618564 -0.90150803 -6.37446 2.9993095 -6.1158915 4.907101 7.243765 10.890989 15.350569 0.10390443 -10.447366 1.9058936 -6.21897 -7.4975038 7.489099 1.3918637 6.8388433 9.866397 -4.208351 7.712474 4.230148 7.788642 -0.77301085 0.3769168 -2.697353 -1.0182976 14.042952 5.2359195 -13.384455 -13.297307 1.3301985 0.2882074 -5.391525 1.6507801 7.50123 5.1419015 -2.0257726 0.46510428 5.4108505 9.366479 3.7139373 12.603568 -3.5192792 -0.0101809185 -1.6802367 2.465162 0.91784793 7.6378264 6.0361886 1.3238125 -8.436439 -1.1383282 3.947 4.840559 1.5433934 -9.420674 1.0884938 0.45248488 0.01655968 0.6836648 -3.7698412 -0.20990863 5.264971 -10.391206 1.2975456 -2.333131 -8.934764 -1.5400193 9.56656 -4.257311 -3.7758512 6.0137267 -5.861207 5.6051683 -18.449558 1.8044741 -4.9527626 1.4671433 -6.7941756 7.9558086 -0.7896772 1.6148105 -6.6455655 -3.8002675 -0.47108912 0.6023766 11.577259 1.3425711 -4.412438 2.0536952 -1.150013 -4.4155126 2.4935498 -2.2991593 3.7268353 3.2717328 3.1946664 -3.0287855 -4.5476665 7.141244 6.9431815 -1.6737233 -1.9249097 2.547016 1.3756877 -3.3505793 6.3226066 -8.8148575 -7.8909435 -5.0455446 0.6037879 -7.0767136 -0.15072979 -3.9692638 5.101989 -0.6375426 1.688809 -7.8732734 7.597216 -3.6013176 -6.644107 -3.1652772 2.2890496 3.1830645 0.8076853 12.014153 -4.9976745 -5.3405495 6.3027005 -5.091652 -6.1543865 -1.5964805 -2.3545122 -4.3181324 8.724914 2.6682162 1.3540046 0.29076442 7.231848 6.145953 8.559832 1.6904743 5.7131553 0.62435925 3.3892362 -7.888069 6.7339063 -1.0963035 6.181356 6.1961026	21-hydroxyhenicosanoic acid is an omega-hydroxy-long-chain fatty acid that is henicosanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a henicosanoic acid. It is a conjugate acid of a 21-hydroxyhenicosanoate.
521106	-3.1218677 5.6017404 -2.5129879 -2.7500827 3.3345838 -8.429265 -8.000447 3.4427717 -6.6184034 3.643135 7.1685443 -6.469663 2.650708 10.066309 7.6936593 -1.6917672 3.9277718 1.4691586 -11.566886 5.570704 -5.839798 -1.906764 0.9671384 -8.094362 3.2819157 -0.062478274 -1.9321967 9.241365 -3.4424703 -4.464439 -3.5495572 -1.9557147 4.692444 4.36578 -1.0587225 4.9252005 1.8822594 2.3468063 1.1513757 0.47781143 -2.6821449 2.225027 3.6869473 -3.343702 -1.8256619 -2.7536829 11.924962 -5.603677 -1.0541635 3.4207819 7.5324273 0.28604144 4.0598364 4.069105 -3.9116902 -1.1940653 -5.9319267 -6.3847256 -5.9832554 -0.2534221 -3.415907 -0.68668795 -1.5089672 2.5375676 -2.8272142 1.8787467 -3.173353 0.99368125 -5.1392045 4.6701574 0.792791 2.4561076 -0.54392815 1.3871751 -2.4889681 -2.559358 -4.939236 7.171547 6.9944057 8.016242 3.3045828 -2.7722335 1.5750061 -1.2737501 -2.9248893 -1.2235138 0.712855 -4.033086 7.582064 -1.8585031 -2.0380871 -8.855184 -0.5770625 1.9405773 1.6879097 1.3163321 -1.3529866 -0.08164623 -8.57899 0.43854737 -4.1028886 -4.0460315 -5.016511 -1.8855884 4.57993 0.8110515 0.8856015 -5.177855 2.9266474 -0.71672046 -3.712199 -5.5961547 -6.0294285 -2.5853708 7.6069236 -5.564617 4.45409 0.17085047 1.5649973 7.44955 1.0800052 -0.55102855 -6.792224 -1.5510031 10.941802 -7.1139283 4.20696 6.4831285 -0.9873625 0.82314306 5.8580213 1.54184 -8.331429 0.28540742 7.573338 5.722265 -5.2569027 -8.019438 -1.178805 6.605381 -2.8012903 0.13322437 -0.09304702 6.6250577 12.30028 -5.2290797 -1.1538832 0.7587313 -8.179838 2.6484823 12.702154 -6.863081 -15.679089 3.3842402 -4.50431 0.35085127 2.0610566 -0.9008227 -1.4526036 -10.804072 -1.0043491 -0.5425353 -4.062117 -3.9067416 7.2168922 -3.2749243 12.309318 5.751856 -3.0363474 -6.1712785 -2.510214 -2.3722665 7.75973 -1.086825 5.1832876 -4.4004326 5.6209774 -2.1972086 -8.161116 0.90875435 11.115285 -2.3870866 -7.38401 -2.8180492 4.886612 0.30248535 -9.977345 1.9744859 -4.015829 0.63153255 10.231367 -3.4624302 -0.85889626 -3.822476 -8.842758 -2.1156874 3.808679 -1.6774511 -1.7134925 -2.9929595 2.7753344 -14.496247 2.7269502 2.801276 -0.3791337 1.7513865 0.5138995 -3.1186688 9.822534 2.639565 -2.3973534 10.349574 1.8933961 2.8789587 6.839969 3.1218047 -4.230685 4.764992 -1.8928467 -4.4784117 3.3969588 -11.121428 -6.579533 -5.359779 -9.929624 0.5622206 9.441357 -3.143758 2.3082268 -5.328034 5.1762877 12.028386 3.17217 -2.779667 -4.7017922 0.3180145 -3.9385226 1.181147 2.9426076 -1.6568424 1.3166354 -6.864117 -3.4311657 -0.44813305 -0.91009283 -2.8185775 5.362206 -1.117546 -5.892407 4.1483426 2.2164311 7.726801 5.8662696 -2.0492196 -5.85635 -0.5692361 5.055551 -6.447491 0.6105099 -8.258015 -0.46309638 -4.0445695 -9.504514 4.2844014 -7.763028 -0.78993976 -1.4383562 1.8624222 2.8106382 8.274913 4.5096583 -3.2438438 3.1989057 13.349848 12.616225 -6.0841722 5.7093844 7.748343 0.94114023 -3.019156 -9.089381 -11.092548 -6.6058145 9.499728 4.4144826 -3.58593 7.466341 -1.2350283 6.482567 0.2196731 3.1388469 3.5004303 6.5578737 -2.5363348 3.6611934 -3.6046302 3.040886 0.5634267 2.3610747 2.8139434	IPA-3 is an organic disulfide obtained by oxidative dimerisation of 1-sulfanylnaphthalen-2-ol. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an organic disulfide and a member of naphthols.
122391255	-0.7327114 4.039467 -2.6582198 -4.618509 -1.0905983 -10.33917 -1.0852284 1.990503 -4.344309 2.549433 5.0591846 -6.819071 0.9537036 0.6666718 0.39277104 -3.4583044 1.6062186 -0.34974587 -8.151568 5.609956 -5.7779794 -8.690613 -1.3052016 -5.307694 -1.67306 2.0869162 1.6480771 2.4141784 -3.329361 -6.8730946 -1.4867386 -2.4193451 2.9898877 7.858932 2.8457584 4.6482453 -1.4192814 2.208035 -2.24964 6.4010773 -4.751187 3.2285602 3.4905698 -2.1390586 -5.6027966 0.08338567 4.0311933 0.35643777 -3.3565426 3.6618028 5.9224744 2.0415113 1.9003031 2.8517537 0.78544164 3.8192616 -0.05220063 -0.3123054 -2.2026353 -1.621364 0.35303774 -2.5961065 3.079049 4.3571134 -6.6636004 2.560799 3.6231887 4.2753086 -2.939674 0.49366003 -0.0572986 7.8333077 -7.1157045 -3.6125681 -3.5728593 -5.630184 -6.0639834 1.7620107 3.3481667 8.542084 -2.2010634 -6.3047385 -2.2711277 4.6864457 2.7143695 -3.009884 0.56494427 2.862189 6.258025 0.98172987 -2.6328855 -4.4760036 -4.1997447 6.7420487 -1.7406532 4.8116875 1.2485687 0.8204939 -8.6069565 -0.5841233 3.6206417 -6.302077 -4.873044 -3.863135 5.392336 -1.7005825 -4.1341324 -4.3525724 -1.8299907 3.831647 -4.1959596 -4.4115524 -5.1023707 -1.51957 6.163962 -4.4387517 6.7495418 0.94174105 0.48924717 6.4553027 1.869838 -2.432385 -6.1732945 -2.284858 7.7906985 -7.9336305 8.974557 6.4927955 0.4325329 2.636069 6.087678 1.4342752 -8.046459 5.071156 8.845558 1.1627072 -2.1326995 -2.5614061 9.080365 2.351599 -2.8987627 -1.0458313 1.6336787 5.242217 13.003062 -8.70639 -3.9274461 5.889015 -5.6303153 0.7484824 4.415201 -3.1878588 -7.643722 1.532908 -0.18662487 -0.4585789 8.179221 2.130065 3.435393 -8.2342615 -4.4386287 -0.5745845 -4.723397 -3.0916078 0.4997028 -5.2873273 15.216749 5.4706016 -4.744135 -4.949615 -2.6780107 3.7470155 6.002103 1.3602662 0.12081783 -5.456263 8.638365 6.8888364 -6.9675055 -5.04606 6.077852 -1.9702317 -7.5872345 -0.6430018 4.9460716 -0.1968759 -6.313153 1.9966233 2.3828127 1.9476105 12.498102 3.143015 2.7323792 -4.3204904 -4.2317605 -0.61956704 6.830896 1.6672682 -0.8213699 -3.0345025 -2.6562135 -6.523153 4.1250143 6.6113095 -0.83652985 -1.0776495 4.6321015 1.330038 6.0189238 4.23555 3.323833 2.9520082 0.12131519 0.7331122 6.6449056 3.8348124 -6.474323 1.0305814 1.4461035 -1.0235744 3.483869 -4.687287 -6.222385 -1.4702494 -10.142657 -1.9928633 0.53063387 1.6317195 -4.724664 2.7744017 1.7518413 8.313479 -3.7647457 -2.7805219 -0.09856264 1.61106 0.4473595 -0.44591516 -0.21699351 -2.862546 3.119877 -1.4296337 -2.916308 0.6840535 -0.26013762 -5.0880413 0.94705695 0.7338991 -4.53865 1.4329249 5.9529643 6.6548247 -3.8355489 2.2585514 -4.2702966 3.9670537 6.3678045 -4.760108 2.6490536 -3.030162 -2.4872708 -5.0529265 -5.2133355 1.3423674 -3.4839416 -2.9235952 2.7162638 4.3674655 6.6156254 -0.92207533 0.13466708 0.29054558 1.5593245 9.025959 8.368735 -3.505238 2.0081244 2.8656056 -4.10155 -1.7890223 -6.6691694 -4.8895664 -2.15557 4.8140607 5.9226007 -4.126852 0.6701127 3.693579 6.3347354 -0.2601866 10.908113 -4.514675 7.9870577 -2.5514653 -3.7317457 -10.427648 0.33892706 0.046880215 6.434882 3.5593102	Amoxicilloate is a thiazolidinemonocarboxylate anion resulting from proton loss from the carboxy group located on the beta-lactam ring of amoxicilloic acid. It is a conjugate base of an amoxicilloic acid.
22796709	2.6499672 7.2555532 -1.2393446 -4.0076523 -0.3056476 -6.1920733 -5.6664276 3.9371004 -5.2373815 6.0249257 4.6759963 -7.580914 0.04095404 2.799203 0.45963284 -3.695 1.695097 2.8282804 -10.476145 2.0809608 -6.3167467 -7.557219 -2.3798788 -8.635299 -3.158445 7.219415 2.3888264 9.504585 -3.183645 -7.260132 -1.247939 -5.8426228 -0.96339285 6.795729 8.193891 4.562284 -2.7753808 9.113659 -2.9895117 5.042321 -1.7761257 -4.8520646 3.441142 -1.6500577 -8.095551 -0.3767338 -1.0202558 1.1489487 -0.96241826 5.3448734 7.3582425 2.295969 7.0468035 4.6723337 2.9660077 -2.7836173 1.4430268 -2.0982728 -0.26265228 -3.1693537 1.7014499 -8.165002 -0.24552244 8.081181 3.0467396 -1.0109013 1.8197716 1.3315159 2.9257472 -4.9132543 1.7255251 1.8915391 -6.0973907 1.6032901 -1.1330056 -0.8343228 -2.5898907 5.9156594 1.522183 2.1147366 -4.249778 -3.1998155 1.773851 5.530277 2.2485461 -2.561614 1.6911236 0.95512146 8.545479 -5.5055547 1.8759832 4.2188106 4.777495 -1.6887869 -1.1187465 2.0112956 -0.5904447 0.037487827 0.16592103 1.5082543 2.7906735 -0.20023306 -6.376509 -2.7176094 -2.3207417 3.8282096 -0.5865821 -0.11884008 1.7116044 7.2069325 -5.979999 0.12623274 -7.925263 -1.9682549 2.4381828 -0.84987795 -0.7090595 2.8356826 4.94447 6.916593 9.397204 1.1529117 -5.0702114 -0.8768459 4.887255 -12.169392 8.295994 8.844654 -2.3913176 5.2939277 10.247536 -3.409902 -4.5703254 2.1085892 7.217764 -0.84252745 3.783759 2.3759725 9.814747 1.8621023 -2.499063 0.058646634 0.04731354 6.674446 8.729179 -9.554418 -3.0319908 6.2342057 -5.2136464 0.9391586 1.8963293 -2.2429898 -9.648632 1.7887763 -3.6931868 0.39253533 5.4256587 7.2204466 9.910438 -2.4801629 -9.031002 4.1518507 -3.2091534 -6.4746957 5.873157 -1.6438152 5.855371 6.536402 -5.7542124 4.1561723 0.31842047 8.144375 0.16247076 1.0235263 -0.88725203 -1.1518463 8.237041 4.651875 -5.7466345 -7.018452 2.6819687 2.2529097 -7.229862 -0.16136874 6.085219 1.3769563 -5.021484 0.8732268 4.678603 7.177185 3.8039522 9.753624 -1.0106622 -0.70532596 -1.1508782 2.9009626 4.2484555 4.966424 3.5944102 1.26649 -3.6261978 -3.250985 2.0187917 3.607701 1.6194696 -3.597888 1.2367293 -2.9322076 2.2869453 0.21082412 -1.5632944 1.7836623 5.003049 -7.6785536 2.5526595 -1.7220651 -4.9912367 -3.7497458 3.5082276 -4.4230657 -0.6596112 1.3377059 -4.162717 4.458254 -13.092602 -0.25509945 -4.038347 0.30025673 -4.7172894 3.656207 1.8647875 2.502399 -1.2847903 -4.7780704 1.3131787 -0.91045636 9.039259 -1.9915941 -4.007922 -4.0712695 -1.8227398 -2.6565602 -0.062246323 -2.301072 2.9066296 0.8484236 0.22490636 -0.8310233 -4.7076087 2.7773542 7.3070493 1.703022 -2.6908991 4.082777 2.0052428 -2.0215416 8.505056 -4.3954964 -6.2521873 -4.2338386 2.0397687 -4.7991114 -2.9524329 -2.6032867 1.1851323 1.6957908 3.2927847 -5.429807 5.978586 -1.7352723 -3.2046976 -1.5945264 0.7132959 2.0452964 2.769855 6.4805565 -0.031841353 -1.3573141 4.3838854 -4.363383 -6.436629 0.039612323 -1.5675673 0.90238094 7.5771127 1.7925537 -1.0535313 -0.6589777 6.2180967 4.3366494 4.70981 1.9011729 7.322374 -1.4229261 1.1705528 -6.2646117 5.1461396 -0.68633497 2.6193206 4.7203207	Prostaglandin A1(1-) is conjugate base of prostaglandin A1. It has a role as a human metabolite. It is a conjugate base of a prostaglandin A1.
23664011	7.222571 5.7489204 -0.29304823 -5.540983 -4.4282365 -9.073937 -4.16186 2.5180535 1.0379424 10.205622 6.977276 -7.8063264 -1.5334456 6.477622 0.5757569 -0.7676743 9.283622 -3.326065 -11.816008 7.3051805 -10.735813 -11.80656 -10.14051 -5.0300145 -10.340926 5.7993755 5.2885714 16.331985 -1.7522209 -9.633622 0.023268431 -0.058908015 -1.5025796 9.33969 13.156576 0.86685115 -2.019509 7.605126 -5.699242 5.155362 -8.853836 -0.6602935 10.387081 0.43605655 -5.262644 -1.0240006 3.0664353 -0.07095206 -3.2871063 7.677564 7.6312103 -3.6666205 7.8891606 -0.045445815 5.6532135 5.022041 2.2742865 7.1188483 -1.9028176 -1.407521 7.3231516 -8.148819 -0.7685862 11.455542 -4.8130302 -2.3991587 4.1308103 4.818026 3.3915524 -6.069335 -4.3345037 4.995736 -9.716525 0.6852604 1.9968762 -6.6127687 -5.2494674 7.79262 3.5021737 4.3390775 -5.7409883 -5.35291 -3.2685757 9.080624 3.7871358 -9.01014 5.1247106 -1.7451146 12.720812 -4.4685254 4.4862967 -0.56525457 -3.541075 4.11755 -3.4905927 5.767947 0.63682425 0.17749822 -4.2175283 -3.034592 3.3359735 -7.09633 -10.651517 -0.5052532 5.4308624 4.1373096 -10.01312 -7.372583 -5.925801 10.591061 -11.574503 2.5407453 4.781064 -0.009970233 8.320951 -7.475277 -0.2999034 0.6956569 6.3053083 9.292528 6.930445 1.7170906 -6.283729 -3.034814 6.6478796 -13.28212 12.476612 6.9428415 -6.526544 8.720314 6.1054025 1.8404214 -11.217514 3.970189 9.828214 0.8687723 6.680652 2.7264886 13.351076 7.376212 -6.921959 0.9628047 2.6446052 7.4080257 4.3901668 -6.6433434 -7.526002 8.799189 -6.2902446 0.9169525 -1.5543369 -1.2587922 -8.444946 1.729177 4.4186172 -2.764069 10.955193 6.222049 9.735967 -3.8129404 -13.053819 1.710963 -8.603905 -5.87829 -10.827791 -5.705172 12.2278385 4.5342727 -8.85304 -2.2743008 -1.7234241 4.934044 2.2314458 2.746623 -2.4597917 -3.7947552 4.071503 12.95287 -4.4361515 -1.3066568 -0.81116056 5.9536343 -8.248531 2.5792453 6.072923 0.980741 -0.91196156 -2.1493552 3.886467 5.730973 10.007223 10.457711 4.763014 -7.1750655 0.17568162 4.7462373 7.644795 2.9934008 3.4573164 3.452417 2.0796885 1.7531898 8.149297 9.895913 3.9521868 3.6885726 4.1124487 1.0724998 3.095021 7.916423 0.8306898 -2.2921183 -6.9589667 -6.461528 2.5207841 3.3755286 -1.3536063 -5.490835 -0.12329916 -0.06987448 4.8518505 -4.9980097 -5.3876905 3.0947192 -2.5146022 -8.261536 -5.7322316 2.6555803 -2.7603848 6.9142094 0.1492278 -1.5579814 0.7930313 -0.050079554 3.0738125 3.7953393 7.487092 0.2507736 -0.9264488 -7.9590306 -4.3942423 -1.4864067 -4.703799 2.0484774 -2.7112625 -0.7878261 -1.7379254 5.026532 -4.2096257 -4.9146976 7.7019672 2.0088027 -3.2108057 4.5872827 -0.5915297 7.9791603 7.900015 -6.4723225 -0.3757996 2.3487647 -4.8787346 -1.0290836 -3.5630796 0.62933576 -3.9390569 -2.623406 2.6721785 -1.9065078 8.956798 -2.1074827 -3.1182454 -1.2224891 -0.031398535 7.402089 11.492715 0.19270027 -0.51874524 -3.9401362 -3.1139164 -6.7160254 -8.508286 -3.5952404 1.5270808 -1.1132115 3.8321924 -9.166116 -11.847521 -3.023654 11.648058 2.843816 7.3527355 -3.1098962 15.520157 -0.75198805 -4.8046556 -15.43843 1.425851 -1.9100666 5.878575 5.658725	Sodium glycochenodeoxycholate is a bile acid salt that is the sodium salt of glycochenodeoxycholic acid. It has a role as a human metabolite. It is an organic sodium salt and a bile acid salt. It contains a glycochenodeoxycholate.
40838	-1.3844824 2.5754035 -1.1124434 -0.68559957 0.20938501 -2.839726 -4.5304847 -0.06054072 -3.035699 1.1094486 2.0912943 -1.8758975 0.88839513 0.9455869 -0.005492851 -1.8285234 0.3832504 0.38607562 -5.4804544 2.6395218 -0.9636836 0.60643834 -0.36841273 -2.8675296 -0.44429708 -0.43265826 -1.3692126 2.3178153 -0.084432505 -3.5758905 -0.59867066 -0.9910282 0.70129955 1.1827329 1.4368175 0.38726044 1.3199289 0.68856764 0.8213892 -0.9058597 -1.8298072 0.8495578 0.94266933 -1.2884734 -3.0517774 -1.5577284 2.6657953 -1.1983416 -1.3844143 -0.062734984 4.3774247 1.1624632 0.16369125 0.47143862 -3.1394305 -0.8597222 -0.22641669 -2.409762 -1.7918159 -0.97839236 -1.815613 -0.33587423 1.1401678 2.705006 -0.47756135 2.7930257 -0.33378977 -0.4539249 -1.6431 2.0681527 -0.3655858 3.5128303 -1.9588674 0.035628937 -3.1286395 0.82041776 -1.4415596 2.2173498 1.3275807 4.684548 0.65156835 -0.88519263 0.53479475 2.6928635 -2.117627 -2.1948936 2.1455188 -1.6541963 3.7312682 0.99354655 -1.1682503 -5.2910185 -1.3040931 1.2215987 0.75909865 0.514287 -0.13570201 -0.6642274 -3.6782017 0.53590435 0.92435616 0.31571627 -0.5391941 -1.2135663 0.3521843 0.85773003 1.076489 -0.87337947 -0.44540715 0.34296203 -0.3885981 -3.1535127 -2.4671218 -1.5645198 2.4698899 -1.403812 2.1266673 1.5380857 0.2973201 2.0642095 -0.053942695 -1.8413407 -2.3998785 -0.24430329 3.112184 -2.6438742 2.0345643 2.8319824 0.7584219 -0.85433376 3.0495028 -0.795609 -2.9199593 1.133979 1.9138713 0.325611 -2.5622385 -3.291365 -0.15351985 0.20576486 -0.49890012 0.8498826 2.4010742 1.3209193 5.8398323 -3.051877 -1.7976661 1.4645791 -3.3846698 0.48371947 4.245122 -3.5300033 -3.8443754 1.8504936 0.25321978 1.320422 -0.09332159 0.3837344 -1.050776 -2.7667544 0.57128215 -0.8174505 -0.79354674 -0.24805675 1.221107 -1.9488996 6.077189 1.8619834 -0.043473452 -2.2012153 -2.1644402 -0.759884 3.48162 -1.035609 2.591243 -2.8736603 3.8427095 -1.6445984 -4.671845 -2.164246 3.72357 0.16271022 -1.1192656 -1.1438386 2.1584046 1.9134507 -3.8978956 0.68941456 0.32441795 0.4360387 4.39876 -0.67928445 -1.2920421 -2.647264 -2.367901 -1.027658 2.049483 1.2537367 1.3901457 -0.62662107 0.8469908 -3.6301606 1.7172047 0.30277792 1.6982213 -0.831159 0.07719933 -1.332986 2.71762 0.28601184 -0.04682129 3.879076 0.022762991 1.1074351 2.5820248 1.6453879 -2.524822 3.7007895 1.2419612 -0.44628304 1.9862086 -3.284917 -1.8937141 -2.1332736 -4.625466 1.915599 1.2366358 -1.4366966 -0.4896703 1.2892553 0.854011 6.1578064 0.19916435 0.018631957 -1.3104458 0.25998235 -1.622601 0.3754447 0.06592059 -1.0208236 1.1122916 -3.0219238 -0.66006047 0.06880933 -0.75831646 -1.2183337 0.82555205 -1.3097565 -3.6061618 1.7874532 0.21694514 3.2375495 3.5574074 -0.2032025 -1.3289995 1.1888199 2.1336777 -3.4759493 1.120001 -2.0365732 -2.0399277 -0.18080895 -2.501064 -0.11554605 -0.58869946 -1.9036169 0.55057085 1.5379215 1.5803189 0.8147272 0.3890056 -1.3651198 0.59956115 5.0986485 5.9755826 -2.3510633 1.9747349 3.8938947 -0.24711263 -1.3940583 -3.8145275 -5.3966355 -4.653416 2.966635 2.3740585 -0.45530123 1.557553 -0.5665393 1.5654277 -0.16121061 2.2187438 1.4250809 2.9214237 -1.6294745 0.9380033 -3.0576484 0.2898531 1.843386 1.0435047 2.1399312	2-amino-2-phenylacetonitrile is a nitrile that is phenylacetonitrile in which one of the alpha-hydrogens is replaced by an amino group. It is a nitrile and a primary amino compound. It derives from a phenylacetonitrile.
11761	2.911191 7.373363 -0.34733135 -3.0243359 0.53363824 -5.713454 -5.348477 3.7078924 -0.25251174 2.6729865 7.62405 -4.898888 0.8675234 3.5786736 1.4522166 -1.7707479 -1.1445705 -0.33969444 -5.0950994 2.9904552 -4.3365574 -4.367366 -0.7249521 -3.1324139 -3.0871956 -0.72355217 -0.65574324 3.1122236 -1.6081878 -3.4608488 -2.5263672 -1.9175785 1.7570754 1.8185277 0.17342143 5.100117 0.28906685 4.1852617 0.24291159 2.3279574 -2.171692 -1.4575603 1.07762 -1.2197567 -0.6637287 2.0199652 5.8282986 -2.8526282 -2.9315774 -0.34800315 5.9371405 -1.7182357 1.7873834 3.9284399 0.6733681 -2.0545957 1.0013651 -2.4232948 -4.9475627 1.0599334 1.8628863 0.6101161 0.09155426 -1.8590504 0.48845035 2.8965306 2.1029067 3.258742 -0.38710243 0.42550188 0.9366592 -2.4602253 0.6734163 0.9517074 -1.5318279 -3.6781108 -0.848071 2.2513306 8.131007 0.3723324 0.07091864 -5.61184 -1.1340907 -0.09721223 0.7833234 -3.461628 -0.55364466 0.7934067 2.163014 1.5543542 -0.8726201 -0.8647002 -0.17614473 1.1324732 -1.6992813 2.274166 3.3997447 -2.3184702 -2.692698 0.6807247 -1.9500256 -0.44476527 -2.2960045 -1.1317335 -2.0040014 -0.5247836 0.7464656 -4.74337 4.600313 -0.53634894 -6.0001516 -1.0450133 -0.78030884 -0.24700122 1.9989536 -1.7054323 -3.1006076 -0.84574777 0.46684456 3.2655792 3.6372468 -0.39574674 -4.329795 -6.6839542 5.248511 -2.7655418 3.47832 3.0699492 -0.7200465 1.0566007 -1.1226158 -3.8317037 -4.529775 1.9910134 0.31084925 2.876611 2.0375178 -6.297154 3.8650644 2.3785655 2.7208927 -1.0262138 -2.0401497 3.2980263 7.1055045 -2.169953 0.0961847 6.7164745 -1.483882 -0.18086708 3.4694154 -2.768441 -5.142654 -2.4996598 0.97546357 0.5780663 2.5616732 0.8104189 -1.4730294 -0.3960008 -2.3479571 0.35144287 -4.864692 0.1658051 2.1527715 -2.251201 4.9282026 4.3472133 -5.217819 -4.495878 2.6461246 1.5900364 4.3080835 -4.1384606 4.360783 -1.6933967 8.194287 3.2467234 -2.7696116 1.6487973 2.645753 0.1691968 -4.1702895 -1.6942353 -0.4559862 2.0186222 -5.508683 3.3220541 -0.2088562 -0.2969604 3.9807868 2.9908743 -1.87239 -2.743552 -7.884071 -1.2884318 1.2952714 -1.7850894 -1.6508396 -0.74467856 -3.846758 -5.2094545 2.9193213 2.8887317 0.26025137 -0.5418182 1.6261115 -2.1369975 3.9821613 4.559791 -3.0482554 4.9083643 -0.5369261 4.0274997 1.4946625 -2.5675156 -0.763067 0.8852953 -1.2590488 -1.475266 1.1963081 -3.3031573 -3.892678 -2.6857634 -1.9400591 -2.044468 10.250857 -5.119825 2.0651255 -5.200304 1.0285267 7.3252106 1.8494266 0.18533027 0.69025683 0.35885197 -4.2995887 2.0866678 2.541619 1.0248736 2.661061 -4.5046434 -3.34334 1.1406605 0.88091487 -1.674885 5.3720675 1.2598947 -4.4306765 3.423122 -1.0015249 6.175471 5.8893824 -3.1068215 -5.4380746 -2.9736419 3.6985512 -4.102008 1.1970156 -6.6846733 2.3156977 -1.6044273 -0.31094545 2.6670008 -3.8586164 -1.3091438 -0.8203908 1.945951 1.9313947 3.6360426 2.572274 1.2157683 4.647147 6.2324815 7.7520094 -3.8892856 5.869228 1.4064645 2.1098065 -0.8913604 -5.719751 -3.7585883 -4.1091805 2.9095442 3.5457532 -2.0940173 1.5963184 -0.22408015 1.5487322 -0.14703941 5.4716353 2.7211716 2.7638903 -4.4864388 4.7972064 -0.8740798 -0.35404676 0.2417244 1.5323527 1.5731478	2,3-dinitrotoluene is a dinitrotoluene that is toluene in which the hydrogens at positions 2 and 3 have been replaced by nitro groups. It has a role as an explosive.
86289342	4.2780585 7.486516 2.5877988 -4.558217 0.8401351 -6.2361 -2.6213508 5.7359123 -1.7385197 3.492391 6.5755563 -5.1223526 -0.28004104 -1.77643 -1.3145576 -4.018488 -0.42757684 3.1311114 -8.380697 1.0459614 -6.302507 -4.4972258 -1.938842 -7.4598746 -4.5572743 3.5627856 0.18056801 5.289147 -5.0846343 -5.3585773 -0.46457446 -3.979462 -1.9954909 4.58974 6.0530424 4.4465485 -1.6352761 9.558736 -1.8257647 3.9084194 -4.0241313 -3.2580197 -1.4893767 -4.061559 -7.048489 1.4095569 0.3788998 2.0414662 -1.494596 3.3667195 8.130253 1.791064 4.9566736 4.2051783 5.4159193 -4.5100117 1.7453749 -1.4509499 -2.815465 -3.1584024 0.27845567 -8.125165 2.4560866 8.682344 3.8303957 0.9690843 1.917331 -2.2191498 4.432403 -0.33316645 0.0560156 1.1285726 -5.695623 3.5203865 -2.3085093 0.5165006 -4.3252206 4.3399267 1.6213737 2.264542 -4.2009473 -3.1412096 -0.33188972 2.8090553 0.95375913 -0.97000617 5.383897 5.1159854 9.556654 -3.4779449 0.6237748 3.2682552 3.1405559 -1.2964767 -1.3647629 1.3703442 4.996707 -1.1404957 4.9839563 3.7578058 5.468277 3.3131385 -4.311402 -1.879716 -7.2401786 0.85899395 0.5275907 -0.72294164 2.57393 6.953111 -4.308336 0.26512015 -5.788753 -0.4318341 3.6652222 1.4905511 -2.3037953 0.90150553 5.0675926 4.4854245 9.23441 1.3661253 -8.613568 -0.8537499 3.379612 -10.180918 7.1259217 9.004162 1.3836472 6.087245 7.652345 -2.8013115 -4.7262588 4.645251 7.2492714 -0.41694698 4.242679 1.9293408 10.847992 1.2622164 -3.6857321 -0.40220758 -1.8127164 4.174638 9.81848 -11.592274 -1.4063677 9.545432 -5.79613 2.0868902 3.7773085 1.536207 -7.2631164 0.020401187 -2.3561351 3.3803635 6.278982 9.465014 11.074956 -1.44013 -8.229595 2.2397418 -5.5272136 -5.5250382 5.6804423 -1.883614 7.123528 5.0979548 -7.001076 5.0146384 5.0872917 8.105887 0.5618074 -0.6951427 -2.5051565 -1.2588137 11.402814 5.2080736 -3.8374186 -8.712341 0.10522541 1.4531292 -4.9015703 0.47330233 4.0663185 2.1553757 -0.27567348 1.1467882 3.8629842 5.2361393 1.5933578 10.719304 -0.65158474 0.15176962 -1.8021016 -0.033072576 2.735485 4.0713606 -0.0093542505 0.54978347 -7.179906 -1.8048742 3.8066278 5.342392 2.1728933 -2.5215123 0.50136846 1.284909 2.0392902 3.8883252 -2.4544232 -1.5373918 2.238157 -4.9944854 -1.4827182 -0.0033259224 -3.6121285 -0.5165484 9.100853 -1.3285561 -3.151801 2.8385925 -3.9736464 4.660905 -12.397348 -1.0022054 -2.8772466 1.3147523 -4.564822 3.1507783 0.5692493 3.847669 -3.1828675 -4.196197 1.7017626 -0.34978113 9.722998 -1.5835311 -3.4282603 -0.9296439 1.3095962 -0.7466715 2.649399 -3.6415045 5.95841 1.4769784 0.52702546 -0.27314416 -0.6362116 4.4070535 4.499088 -0.07858405 -0.15982452 -0.015809193 0.7644124 -1.5478251 3.811872 -6.601696 -3.5706139 -2.055694 2.6911845 -3.5945942 0.8907796 -3.968134 5.3662505 -0.942801 -0.5567931 -3.9569051 5.3856554 -3.7175388 -1.8523173 -0.45375347 3.0278988 -0.37569273 4.8055463 8.892954 -1.901543 -6.8601108 4.5922823 -0.30195796 -0.9002472 -2.4156811 -3.8503976 -1.256639 7.3951097 0.4623953 2.042471 -2.5166483 4.1147356 2.465263 7.7725477 1.8954166 6.1628976 -2.4524317 3.383975 -5.7074785 0.22806796 1.0893567 3.9483879 5.239565	1-decanoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-capryl-sn-glycero-3-phosphate. It is a conjugate base of a 1-decanoyl-sn-glycero-3-phosphate.
70697735	-1.5133334 5.0969677 -2.2604814 -4.3838434 0.33538118 -13.269043 -5.1659217 3.020743 0.3007946 2.5108707 9.922452 -9.924171 1.5321484 13.980898 10.763952 2.7930422 8.959133 0.3032521 -17.01203 7.6277533 -4.951911 -10.616001 0.80036473 -8.354596 1.8590863 0.25820136 0.76731277 13.234907 -3.0513742 -2.4857538 0.56189173 -3.5509806 6.7442365 7.48576 1.6626015 4.085034 1.478886 3.788855 -0.039320134 -3.685108 -5.3654146 3.533489 0.28810197 -9.431033 3.912079 -4.2651696 10.833219 -5.042188 3.0375605 12.636224 8.563808 -1.3118558 5.3001785 4.6332264 0.03142547 4.2854524 -11.449342 -2.9415634 -3.5351963 -1.4163308 -3.6770098 -4.3469076 -2.8505292 3.6147504 -0.8785024 -4.515059 3.0511873 2.6914072 -1.9746357 5.107341 5.81843 0.058711737 -1.1256409 2.3188512 -2.5122166 -7.564454 -11.96161 14.474859 12.216559 8.912055 1.8972476 -7.3215156 -1.2061578 -0.720018 1.9850552 -4.0089617 -1.3231497 -4.496608 14.668291 -4.6907215 -0.86073846 -8.807918 -1.5562966 1.3221377 2.5916204 2.944035 3.4461997 0.7927436 -7.786307 -1.682606 2.3114066 -11.656515 -12.530847 -3.3439152 8.895743 2.475699 -3.517125 -6.5822062 3.3305035 -2.399326 -6.33653 -3.0465965 -1.5865933 0.47574002 12.186592 -7.275671 1.6485957 -2.1780074 3.6081693 9.795938 6.066873 -0.07163269 -8.09599 -4.5690484 12.294334 -11.216706 7.9975357 8.556601 -7.4977574 4.105785 2.3404605 2.1279504 -13.620184 -0.36368006 15.755985 9.510581 -2.6315217 -5.2030444 6.813331 11.609693 -5.773218 -2.8783813 -2.110425 6.172156 13.599917 -10.698525 -3.3585477 1.4098353 -10.182573 3.2700605 11.607838 -2.7689815 -20.086498 3.9275486 -3.9043968 5.1732044 11.659978 1.3699981 -0.25314653 -10.917712 -6.9048758 0.24359328 -1.9935424 -5.05038 8.952153 -4.9518747 17.463707 7.0717115 -5.339602 -8.483304 -1.3061649 3.9591825 9.7383175 -2.6934266 2.3427374 -1.0226082 5.5644946 4.199497 -5.682194 6.2913156 5.0603056 -3.184412 -15.202259 -4.453407 5.477763 -3.7185938 -6.534542 1.8643383 -0.9649105 4.3881807 6.507777 -0.0985575 2.4287636 1.3823105 -10.604736 0.92708933 7.917288 -3.231386 -1.9956757 -2.0533836 3.4413986 -11.50374 5.418328 5.9046183 -0.28431466 -1.4330081 -1.4748923 -2.255571 6.6367445 4.8199425 -1.4283074 7.6476054 -0.91422665 -4.070992 4.8871927 1.8912435 -1.541747 4.305183 0.38819882 -5.4213696 4.9105597 -10.109479 -7.868696 -0.22262341 -8.571607 -4.435287 6.4280286 -2.7424386 1.309181 -6.275519 8.37051 10.941291 3.947974 -1.6507641 -6.087277 1.1839848 -2.785485 2.3206394 -0.8816991 -5.8222313 0.64700615 -7.398694 -6.862032 1.174112 3.1330144 -2.5675561 2.285415 0.19558202 -2.2354655 2.1582952 3.3514853 11.042014 2.5896015 2.9084911 -4.849571 -0.41678482 2.9761364 -9.720622 0.48419058 -5.255519 -1.0846053 -7.473209 -6.348755 3.476886 -11.7771 -0.043271482 0.078251265 1.5069275 2.6576636 6.7883105 4.581347 -4.4169817 0.01546631 14.957384 12.413191 -4.06123 5.7078385 6.233333 2.8324182 -0.13848051 -13.634412 -9.148487 -6.6799397 7.4558716 9.522287 -9.932345 3.4374475 -2.1368349 11.281311 2.2997112 0.99385643 0.42200518 11.185218 -2.0008614 2.1979227 -8.776065 5.287406 -6.820081 4.8695307 5.923591	(-)-epicatechin-5-gallate is a gallate ester resulting from the formal condensation of gallic acid with 5-hydroxy group of (-)-epicatechin. Isolated from Orostachys japonica, it acts as an inhibitor of the enzyme mu-calpain (EC 3.4.22.52). It has a role as an EC 3.4.22.52 (calpain-1) inhibitor and a plant metabolite. It is a catechin and a gallate ester. It derives from a (-)-epicatechin.
11892	0.08231804 2.6669886 -2.5035813 -2.3769634 -0.9809737 -2.193943 -2.6649277 2.8861368 0.11222394 0.8651023 2.3982904 -4.3822856 0.96421534 5.0123224 1.8036351 -1.1665506 2.2883644 -0.7064699 -4.8331456 2.355527 -1.3300617 -2.523231 0.4465817 -3.294767 0.9184268 -0.53055686 0.10134141 3.4438646 -1.9590693 -3.5958316 0.21903823 -0.401788 1.7662665 3.6079555 0.10849199 4.059443 1.0513135 1.8607545 -0.2888202 0.881429 -0.9488611 2.6573625 1.8992213 -3.8944886 -1.2026308 -0.33543247 3.5484567 -1.1721709 0.18557641 2.9140031 3.1069748 -1.2746358 0.7527657 2.5458062 -0.1168465 -0.8416929 -1.471872 -3.085792 -1.1589481 0.0675877 -0.37670004 -0.8230214 -0.5690695 0.6087564 -2.4831872 1.1508806 -0.06624491 2.1053634 -0.5748562 1.0213666 1.7054528 1.2328695 -1.5651735 -1.4446409 -1.309009 -0.8488867 -3.1573029 1.8817046 4.649418 3.7705224 1.0831821 -1.7379822 1.3128606 0.6761366 -0.5022584 -0.6594904 -0.61453456 -0.4021363 2.7542746 -1.8641875 -1.8047758 -1.4619108 0.23795359 1.1703533 0.66398054 1.2894835 1.8139735 0.39502826 -3.3650796 0.19964546 -1.8020992 -3.9655948 -3.0231473 -0.3833404 1.9700541 -0.038344637 -0.6558603 -3.1418061 0.9774648 0.47939909 -1.0172145 -0.5906016 -1.7163652 -2.022543 2.3366284 -1.4714406 2.837042 1.1459475 0.027160361 3.0989406 0.8734264 -0.14463018 -1.6952846 -1.8968295 2.6260767 -2.9127178 3.3415868 1.5311925 -0.22243458 0.9227141 2.8244054 1.4855442 -4.64781 0.6990343 2.9246387 1.6160852 -0.23006845 -0.8308589 3.2233086 4.656758 -1.3339965 -1.0491974 -2.9309196 0.67907065 5.044813 -5.0554533 -1.4517256 1.4930346 -2.995584 1.2033247 2.379534 -2.344078 -6.4497876 0.9771087 0.20286268 -0.4519862 2.4368782 0.846433 0.4312693 -3.851429 -1.3121171 -0.88147813 -2.3600779 -0.82215035 2.59725 -2.1460023 3.965664 3.0169132 -2.3048244 -0.856465 0.40602973 -0.15886718 3.4221382 -0.26041126 0.7141269 -1.2687073 3.2615187 2.7901733 -1.1654592 0.25598705 3.764819 -0.24196866 -2.9167874 -0.34605896 1.1118833 0.10908149 -3.9311473 1.3939854 -0.76433104 0.83139175 2.837683 -0.1644407 -0.3064432 -0.9216318 -2.6963613 -1.85055 0.027355919 -1.105651 -0.2884819 -0.776889 -1.0372298 -2.9139848 -0.22782019 2.0474594 -1.2658205 0.74637145 1.1052334 -2.141337 3.6394224 2.5867248 -0.870767 3.636751 0.5846344 1.0840358 2.6895373 -0.021078408 -1.5872062 1.7905794 1.1459858 -2.2546804 0.22865853 -2.1635795 -5.153716 -0.15252651 -4.0427623 -0.17653525 2.9681056 -0.26132235 0.34277722 -2.457363 2.1351643 6.322731 -0.35741785 -2.3926911 -1.0469387 0.19938493 -1.043762 0.45906407 0.31637904 -0.30678958 0.32178718 -1.818963 -1.7537472 0.9130877 -1.2418431 -2.9954982 2.3306215 0.9961464 -2.8148818 0.74299294 0.90245986 2.9272532 1.7045019 -0.9519772 -1.9791995 -0.04798302 1.76197 -1.3124316 1.012271 -3.7435145 -0.31435996 -1.1642025 -2.7686105 1.7346617 -4.146744 0.08913423 0.26888606 -0.2995689 -0.8109884 1.6338881 1.1900129 -0.28970778 0.89907074 4.033017 3.5499165 -3.5795763 1.607449 2.926519 0.13943282 -0.3795569 -3.6604733 -2.3487444 -1.222578 3.0420628 1.513047 -2.350993 1.4484018 0.34200823 2.3439686 0.14990655 1.4759532 -0.23621929 3.234172 -2.5019155 -0.3803924 -3.6420262 0.8556012 0.69172096 0.1252038 2.7460866	2,5-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 5. It derives from a benzoic acid. It is a conjugate acid of a 2,5-dimethylbenzoate.
70698170	-5.302969 1.6333172 -0.4167378 -1.9764652 -0.8408502 -8.10906 -7.592751 0.14803839 0.3730392 0.79876745 10.759002 -11.027586 0.6865822 16.506346 9.429939 -0.72306633 5.867903 0.5605352 -14.486222 7.702614 -3.1076486 -4.7847424 2.602572 -6.242495 0.30724823 -0.5411471 -3.2001557 9.944687 -3.1886125 -2.5936215 1.9180412 -1.2353181 5.5398073 5.761343 0.70704925 5.0095725 -0.489435 2.815591 2.612424 -3.289932 -0.6607361 2.7918866 -3.644185 -9.624319 5.5931215 -6.0481997 9.472252 -6.8922257 4.2424536 8.108985 7.6200514 -3.138461 3.688614 5.0062666 -0.60751384 3.0410612 -6.7548594 -4.6569257 -4.6692457 -2.2001688 -4.9723325 -3.6753826 -4.5338626 3.8487546 0.3958412 -4.500553 2.1349804 1.9855393 -0.157437 5.681701 4.376497 -1.9279672 -0.85315096 2.0394154 -3.348582 -4.3068876 -10.139133 13.738231 9.128717 9.70511 -0.16505094 -5.6944613 -0.28565904 0.54270273 2.8518763 -1.4087777 -2.9198604 -4.525028 13.158346 -4.490524 -2.9987981 -6.438103 0.72338355 -0.6932154 4.5795736 1.5452492 2.7278721 0.8697279 -2.121283 -0.1319298 -0.8260803 -9.380378 -7.872053 -2.5295184 4.317485 3.5399141 0.44334707 -8.468206 3.0423539 0.48716915 -5.12985 -1.9939165 -4.2502565 -0.05439511 8.752397 -3.182503 0.66876066 -1.6812854 3.121376 5.8034754 6.6313324 0.42608178 -4.1474833 -2.3691485 9.085155 -9.390993 7.097574 5.613937 -7.2911625 2.432908 2.594336 1.4253286 -9.475867 0.95400655 12.233211 7.3936086 -1.9797411 -2.6578228 4.0001163 9.853687 -5.8658943 -3.2937546 -3.800095 4.5233355 11.28968 -8.093737 -1.6687429 -0.28534186 -5.904763 1.5435609 9.300312 -2.8378396 -16.071453 4.0307126 -4.0662417 4.8626575 7.2596536 0.6290756 1.0127349 -9.071728 -5.198601 0.61879593 -2.33991 -2.816741 13.2752285 -4.6752033 11.077526 7.191593 -3.671344 -4.1930003 2.1724026 3.4175255 5.913211 -2.7177982 3.3225353 -1.6780263 5.328501 3.1860363 -4.885195 3.170481 4.532326 -1.7076489 -9.201661 -4.3949337 4.613608 -3.6758192 -7.6585565 5.19822 0.6627132 2.468925 2.9859052 -2.4342113 1.8509009 0.35940138 -7.0110917 -1.2144504 3.3429797 -4.4950333 -1.1160324 -1.8089396 2.906006 -6.54548 2.7656176 3.6846373 -1.4575889 -0.22000846 -2.9254386 -1.7909997 4.162235 2.8341606 -3.553802 6.3397026 0.2663396 -0.7743223 4.648265 1.5788645 -0.69144154 7.753127 -0.69733 -2.9976888 4.0622964 -9.616145 -6.061685 -1.9963727 -6.5587974 -2.4746878 9.47497 -3.7249935 1.9102241 -6.690717 4.56025 11.838988 2.1645985 -4.550966 -3.5645611 0.3096431 -2.2775075 1.6598446 -0.59052795 -2.623618 0.8089467 -6.5398173 -5.395883 -1.0567119 1.9738016 -2.0459578 5.039657 -0.9019846 -3.2435536 1.0085442 -0.059846267 6.0683885 7.20945 0.05004365 -4.2646646 -1.0660403 1.3942754 -6.185298 1.9315053 -7.451071 -0.7575946 -6.6410933 -5.9281135 5.8723774 -7.736664 0.12364921 -2.821568 1.1907073 0.13621888 6.078541 4.101329 -5.595487 0.50518835 11.59442 11.101642 -3.097682 5.6148176 5.8944836 4.1129785 -1.6429212 -11.27508 -7.503638 -8.342648 8.038991 8.239228 -4.727882 4.8151264 -0.17598858 8.353751 0.89978075 0.31193167 1.3782758 8.644306 -3.7622497 3.8149004 -3.7282977 0.27462023 -2.9717658 2.5848877 6.7320256	Hernancorizin is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 5 and 2' and methoxy groups at positions 7, 4' and 5'. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
52921576	5.3122325 19.761816 3.8947337 -6.1538544 9.607659 -25.65974 -2.5322952 14.427803 5.0092926 13.036105 16.062117 -15.337031 -1.9443731 12.186138 6.722728 -8.578874 4.857734 -2.2906282 -36.647873 14.999224 -20.067999 -21.08522 -18.80512 -14.746523 -17.934563 7.949746 3.7574315 19.292671 -6.8783607 -16.578394 -0.32045156 -2.1694458 1.9023231 15.264593 19.143652 9.772688 3.349656 21.456999 0.6777588 4.839966 -14.04217 1.4045833 -6.619006 -7.287338 -20.72879 0.99733764 9.710462 -1.1170068 -1.5770416 8.896022 21.186445 -1.3589878 14.240293 8.085119 20.46633 -5.7116485 4.072505 0.4072428 -9.005646 -14.653622 5.951763 -13.862698 13.580617 15.8058405 -5.804813 0.03727326 7.3906198 1.610985 4.9736843 1.862068 0.08372486 9.36425 -21.400976 9.89961 -0.03246718 4.1770883 -20.59253 8.451713 6.1201096 9.125423 -8.616638 -8.861877 -1.4075011 9.327993 2.573268 -4.3242664 14.15221 7.55764 17.347292 -8.180733 -7.0100927 -2.306478 7.879095 3.1999516 -7.309244 1.9443157 15.253547 -1.3707932 5.446834 3.301196 10.23859 8.202771 -10.5899515 -2.3885427 -3.146195 -3.5667489 -0.6204197 -1.9163833 8.549842 23.35812 -20.152668 -6.1803107 -14.538314 -2.9177043 16.060776 1.3846747 -2.566574 3.393394 12.740387 12.832297 18.45705 -2.4004805 -25.613401 0.082991295 10.46518 -26.120312 30.90993 18.736036 -4.9758897 21.695772 13.646986 0.11357625 -18.60382 18.630249 25.91413 1.7748168 7.1834717 -0.3151061 29.346813 15.822811 -3.1281743 -4.982267 4.629133 16.597994 29.995573 -23.554867 -4.472761 26.38775 -24.415197 3.6046362 16.890375 -0.12076958 -27.946196 4.4146595 -7.8024 7.2946143 18.855347 21.630293 25.783377 -11.962035 -13.508171 4.508848 -21.93196 -11.669965 10.057409 -12.392709 29.266666 13.489335 -14.7437 -0.5695193 8.616165 15.167394 13.330228 -4.5555925 2.0881155 -5.25152 28.554014 10.135594 -2.9373043 -6.40554 2.57924 -1.8303471 -8.5633545 -6.291701 15.946636 1.7093467 -6.368821 -2.2322032 2.6775427 -0.48122618 19.368332 14.599245 3.2792058 -5.994758 -4.7109365 6.546692 2.29887 -1.8603834 -2.3448617 -1.9458947 -8.139227 -11.154018 11.721524 14.3665 5.079149 4.625389 2.7438142 -4.448121 14.170761 13.806809 4.492155 4.464699 -0.83585817 4.266079 -1.2687602 13.3595915 -5.498352 10.0542755 14.08728 -2.2764072 -3.0796502 -6.785398 -7.654127 7.296388 -17.301794 -12.270145 -6.792576 2.212855 2.6205342 -1.5799357 2.7111788 14.274949 -6.915447 -7.545117 2.494058 1.8512655 18.357203 -4.144409 -5.2555575 -5.8514285 5.601783 1.5012338 -0.2696403 -6.4432864 13.8994 -1.9479184 -0.15056084 -7.3711324 -3.623592 -1.7669601 13.481659 11.809951 5.939841 1.4528918 -3.383351 8.164643 5.651473 -19.232529 -5.2930646 -3.447488 -0.88364226 -10.51354 -4.003735 -4.425853 8.982517 -2.5062897 9.160291 1.4536122 10.386601 -6.5514746 -0.9433893 6.4360304 13.7845545 -0.16031468 24.304504 5.58414 -2.792469 -13.462937 -0.27768892 -0.0792803 1.5369756 -6.912951 -8.191285 2.4020019 13.21984 -9.431234 1.76384 -6.6039877 8.419035 -6.8846874 16.711437 -1.7036946 16.272692 -8.437251 3.49676 -20.770472 -5.4044952 11.858961 7.875953 8.639626	(S)-carnitinyl-CoA betaine is a 3-hydroxyacyl-CoA where the S-acyl group is specified as (S)-carnitinyl. It is a 3-hydroxy fatty acyl-CoA and an ammonium betaine. It is a conjugate acid of a (S)-carnitinyl-CoA(3-).
61275	2.185676 1.8897637 -2.2846029 -1.401685 -3.0692377 -1.5400877 -4.4875617 -0.28903085 0.9948589 4.057271 1.8517841 -0.50170004 0.6665539 5.717962 1.9123929 -0.414978 3.6581607 -1.5375229 -3.6415226 1.0957826 -0.60361505 -2.7720304 -3.9074674 -1.9613249 -3.042838 -0.82275605 0.5462476 7.187834 -0.3424297 -1.6025743 1.0785592 -0.06409472 0.97972786 2.0108232 4.524344 0.19666809 0.8512261 1.4085101 -1.5098519 -1.787922 0.3072094 2.152106 3.756066 -1.1112137 -0.17445517 -2.171458 1.7578973 -1.7818931 0.40632933 2.565867 3.2574553 -3.7108784 2.7323725 1.444029 1.4395422 1.4188718 -0.8368863 0.006211333 -1.1480486 -1.4425535 2.3728585 -2.199016 -1.1043112 4.3789124 -1.8259652 -0.61730206 0.57199496 0.7284837 1.118226 -0.92212725 1.0476637 2.1907022 -2.8193212 -1.0529362 0.7621583 -1.0014088 -3.1165318 3.6148303 3.100115 0.008350849 -2.0378692 -0.31991068 0.69577134 2.5078032 0.8769724 -2.3900397 0.67288756 -3.3682768 4.5521674 -2.734396 -0.67748 -0.5069135 1.2088578 0.70751745 -2.0850306 0.7720457 0.35690004 0.09625804 -0.6764987 -1.5788901 1.32083 -4.1344676 -3.1009736 -0.70366836 2.1941066 2.084472 -1.433614 -2.218756 0.089909926 1.4514024 -1.2311631 0.6933384 -1.3913709 -1.4014244 2.4607747 -3.0668883 -0.7687954 1.36641 3.1148157 3.285653 1.4891717 1.1959171 2.123232 -0.120137095 2.791586 -5.8482833 4.327962 2.0411754 -2.1786847 3.4525614 1.378067 1.0863566 -5.4175243 2.2174132 4.356444 1.0340204 1.0046806 1.9142425 4.312801 5.0342646 -1.0362029 -0.80681485 -1.2361734 2.762894 1.5727094 -5.7109647 -1.3247185 2.2142491 -3.9303122 0.37367648 -2.098565 -1.7395684 -4.2579947 2.3114595 1.979181 -1.5038486 1.577968 3.1940079 2.8519807 -2.5874345 -4.6127625 0.54034114 -1.5158236 -3.0578809 -1.6402569 -0.3573333 2.1153831 3.008232 -3.29762 -0.68472403 0.67424405 3.5382495 0.840835 0.9919208 -1.2683833 -1.2511315 1.3404493 4.400248 -0.235362 0.8024323 0.07086298 1.3975024 -3.5751019 -0.7396436 1.5065206 -0.38470578 -2.5516453 0.06959999 0.15488939 0.71012056 1.5972046 1.9741645 1.3266286 -0.51783293 0.6360397 0.80659634 2.3351943 -1.2434957 1.4017236 2.5870275 1.5106316 -0.46197674 1.0776638 3.4844697 0.78493094 0.84091806 1.6048393 -2.616959 1.0892266 1.1909449 -0.45239717 -0.13664266 -0.9271486 -2.3648493 0.37402698 1.8822957 1.9127538 -0.8297998 -0.5486707 -0.806582 1.4327437 -0.4133323 -1.8903906 0.6489639 -1.43389 -0.78201467 -0.59620243 0.20158792 -0.21040004 0.5920292 1.1176698 0.83326083 2.1877244 -1.7179822 1.6511872 0.9419271 -0.33214384 0.02215166 -2.2259004 -3.1546338 -0.8151869 -0.35246745 -1.5462065 -0.18347752 -1.083919 0.25545877 0.6096002 1.1877047 -1.9815791 -1.763177 0.010709115 1.6420239 0.8021817 0.55045676 0.605696 0.43514082 2.1981273 -2.1575315 -0.26155916 -0.86558485 -2.192679 -0.31818706 -2.784252 -0.9130479 -3.5570433 -0.024603859 0.2650641 0.6487359 0.63454014 0.8245107 -0.6710599 -1.3994671 0.022481231 3.2258961 1.1692084 -2.020427 0.65348375 1.4799721 -0.22122023 -0.28817892 -6.030987 1.9805598 -1.7909179 1.2566726 0.6384222 -3.3143468 -2.999162 -0.32053673 2.9658363 2.5666924 1.2533185 0.439706 4.5027685 -0.25990653 -1.0319072 -5.08324 1.0487745 -0.28324178 -0.59390724 1.6978278	Nerol oxide is a member of the class of pyrans that is 3,6-dihydro-2H-pyran which is substituted at positions 2 and 4 by a 2-methylprop-1-en-1-yl group and a methyl group, respectively. It has a role as a plant metabolite, a flavouring agent and an animal metabolite. It is a member of pyrans, an olefinic compound and a monoterpenoid. It derives from a nerol.
5284650	-0.10518657 5.0823846 -1.0635422 -3.0028803 1.9858358 -6.7180295 -6.55504 2.4863791 -5.9325814 3.0305352 7.5175705 -4.973638 3.0486925 5.356836 4.369328 -1.8874838 1.4958135 1.1910925 -6.343359 3.920005 -3.568953 -1.0777419 0.6428342 -5.8594165 0.46186224 -1.5161233 0.8810327 6.3546877 -1.9460361 -3.2951627 -1.2357547 -1.4359869 1.8380985 0.73198116 0.86216944 2.9581087 4.3119073 0.98458964 0.3016283 -0.17779274 -2.007078 1.8097534 2.3977802 -3.3728065 -0.7826034 -1.7952414 6.197253 -2.7778916 -0.9802021 0.86343265 5.6738873 1.4220749 0.20380932 0.99781895 -3.5396318 -1.2521579 -3.8819005 -3.2399101 -1.806837 0.38286436 -1.4609432 1.2876029 -0.7793073 0.8222103 0.1151959 2.563308 -2.0737126 -1.2040979 -1.009863 -0.28914747 0.8406788 1.4689807 -1.6665194 1.2024744 -1.7962763 -2.332068 -4.274837 6.1473455 4.469906 5.7813773 3.2770755 -1.9925132 1.0239633 -0.70594805 -2.7030623 -1.5014977 -0.34738037 -3.6271431 5.434431 -2.0208676 -0.044664253 -6.527916 1.0056162 0.38269338 0.37963718 -0.94720274 -0.15417919 -0.40881273 -7.497476 0.26049846 -1.1916678 -2.6265144 -3.2449212 -1.3998489 2.335488 2.115059 0.5068451 -4.424381 2.5814183 -0.8051262 -1.3232193 -3.8540509 -3.8210528 -3.4268699 4.709496 -2.8887572 3.4942153 2.2174375 0.26958933 4.515446 1.2703526 -1.304288 -2.499754 -1.306145 7.372823 -5.622863 1.6131755 4.7628746 0.07895867 -0.03674236 3.0204678 0.21503243 -5.5445013 -1.0823741 3.3162117 3.2403 -2.6028817 -6.3556976 -0.30877224 3.9161065 -0.5949436 1.9949226 0.5380429 2.4929304 7.951506 -5.77819 -1.3881725 0.68429357 -4.260374 0.91370076 7.4932117 -5.126801 -9.173374 2.3900845 -1.3287623 0.43363228 0.109199375 -0.9993389 1.173195 -6.4304714 -0.3611169 -0.44491592 -0.8190603 -2.1142702 5.983714 0.04261644 6.8954415 3.6216142 -1.7800514 -3.51332 -0.64080524 0.36104023 4.57841 0.106262535 2.1959229 -2.3471482 3.8223338 -2.3577137 -5.307478 0.71907604 6.4734683 -0.9907766 -5.9060884 -2.2807844 2.27358 0.3237369 -6.3768234 0.17735916 -2.9749885 -0.4509952 6.03205 -1.7724476 0.22871538 -1.6200732 -3.2414138 -0.20296212 5.4684777 -0.1637319 0.30131316 -0.031775355 1.9352047 -7.3742895 1.36757 1.6069019 1.0497743 -0.30235016 0.8616133 -3.4323509 6.248094 1.2458457 -0.7109843 6.0953918 2.859679 -0.055553205 4.0439043 0.43945384 -1.4664531 0.66237396 -0.76457745 -3.7167358 1.8733143 -5.8521013 -6.496928 -2.6761394 -4.915231 1.5190741 4.2535152 -1.151949 0.55807805 -1.9623467 2.585489 8.329119 2.7896438 -1.5436642 -3.258719 -1.481635 -3.9814906 -0.0103900945 -0.28063628 -2.0517237 -0.80547726 -3.171021 -1.2552379 -0.005094768 -0.410685 -0.69161844 0.23272972 -0.17038865 -3.8653922 2.961688 0.61716276 5.7940903 1.8665841 -0.99179786 -2.967531 -0.7842246 3.5401883 -2.4655128 -0.96279776 -5.146611 -0.8821197 -3.2916043 -6.280158 1.3978415 -5.84505 -0.5570499 -0.38149148 0.48126563 0.71948135 3.6682792 1.2065027 -2.3630579 0.44912872 6.023351 5.20204 -2.4824235 3.2000163 6.2829657 1.1689951 -0.4460848 -6.0059786 -5.0324717 -3.5750928 6.337878 2.5396452 -1.9962176 4.7872605 -0.64251524 3.4055815 1.6619133 0.037962124 1.8280425 3.5708284 -0.5373511 1.7213337 -2.7682464 2.0216355 0.098953255 1.0061321 3.4018285	Stilben-4-ol is a phenol having the structure of stilbene with a hydroxy function at C-4 of one of the phenyl rings; the stereochemistry across the alkene bond is not specified. It derives from a hydride of a stilbene.
86583398	1.4951367 8.354669 0.46566546 -1.0125533 -1.1988524 -8.00266 0.719748 0.88432074 4.3130646 2.746238 3.390878 -2.6747653 -2.194624 6.2394505 0.858641 0.18141665 5.8187013 -0.84565276 -11.728292 5.667761 -2.702984 -8.634398 -5.4947057 -0.583072 -5.7230997 0.8238822 0.2214534 4.736521 0.21605316 -2.2283084 0.087594606 -0.35233042 2.1438546 4.5655975 7.514753 1.1847951 -0.7188134 5.357884 -1.8193282 -1.4227524 -5.387977 1.8835036 0.93378997 -3.2016504 -3.648649 1.0188968 1.6581335 0.35737035 -1.9013541 4.157536 5.3206253 -2.1025748 3.1979046 1.1590463 4.88538 2.3867035 -3.2012465 2.8921108 -3.352746 -2.263019 2.9290452 -3.7274296 0.69795763 7.5801044 -2.1239076 -0.4248495 1.0884013 3.3778725 0.53740263 -2.3231444 -1.0616329 3.0169191 -5.3258886 1.944556 2.674944 -0.50842553 -5.0465217 6.805439 1.1399208 2.6894655 -1.7119645 -3.4143374 -1.543294 1.1990672 -1.0001653 -2.2559984 5.0454383 -0.026887834 6.434153 -3.5741324 0.56485236 -0.06753403 -0.3607682 -0.0308645 -3.1143744 1.645293 4.801285 1.2961799 0.0140383765 -0.93017614 4.895701 -0.50357413 -7.606112 -1.2292862 3.9788766 0.04056128 0.1509439 -0.96120244 0.39465764 4.432483 -4.9534345 -0.13233185 2.3563716 -0.5283585 7.9314137 -3.0963533 -1.415837 -0.90004784 3.5494895 3.4144182 3.628705 0.97329766 -9.368961 -1.0405592 3.0953045 -7.392146 6.5521116 4.7608194 -3.218277 5.2341447 0.8963388 2.7644796 -6.586444 4.230089 11.893823 2.7650063 6.06404 -0.3223436 8.091366 6.6502185 -0.9501553 0.7159143 -0.7920418 1.2551883 7.143933 -4.5809402 -4.580172 6.891622 -4.9462667 1.1224871 4.991226 1.9651821 -8.303854 0.6417024 -1.4609799 3.4459417 8.4077 4.3814354 6.551015 -3.9406967 -5.2927265 1.4959152 -5.667181 -1.0930525 0.011749983 -2.6508396 12.832762 1.766479 -5.949156 -1.6031299 3.0794287 6.448689 4.317666 -2.1496646 -1.9651957 -0.7590485 5.7856245 3.1003375 0.30332682 2.3395436 -4.4292827 -0.72863084 -6.68515 0.34648702 2.7687354 -1.1088715 1.4171354 -1.0941507 0.6055982 -1.1137466 3.4733076 5.066574 2.4630353 -0.7677865 0.5199945 3.3731773 4.4511642 -0.68292224 -2.1106238 0.7898399 -1.2523571 -1.935338 3.9452941 4.8088465 4.1406403 2.0051694 0.9624779 1.1749432 3.1353593 5.762324 2.0781214 0.10376312 -2.4358273 -3.0726414 -0.6545308 1.3579981 -1.4747617 2.2057338 4.4312825 -0.12432797 -1.857818 -3.078881 -0.39620546 4.365299 -1.01083 -5.9484577 -3.6339743 0.5585989 1.0077083 -1.2475464 1.7113988 1.3860763 0.5029974 2.2088566 -2.9775398 -0.45513594 3.5555284 -1.2438525 -4.296512 -3.4381294 -1.9146109 -1.0093889 -3.5254936 0.04678055 3.7731533 -1.375429 -2.5157433 -0.63239366 0.5371391 -2.5863538 2.4423122 0.6023923 -2.7144423 2.9258146 1.5711997 2.7429156 0.5003046 -5.719322 -0.7752034 2.5849164 -3.5922713 -2.424445 -0.2881604 0.4840907 1.087579 -2.5052497 3.7165937 -1.1090219 1.5249792 -2.7896278 1.8305334 1.0491515 0.16722256 0.17115635 6.3423038 6.5064645 -0.9462744 -3.5716054 0.72147477 0.9326563 -0.7816311 -4.356013 -3.06896 1.1801125 2.725875 -5.555999 -1.5639385 -2.080822 4.748822 1.7012132 0.8305603 -5.057805 8.64476 -0.34382775 -0.010709705 -6.363995 -0.09099427 -1.1157573 5.145482 3.9375577	2-epi-5-epi-valiolone 7-phosphate is a member of the class of cyclitols that is 2-epi-5-epi-valiolone carrying a phospho substituent at position 7. It has a role as a bacterial metabolite. It is a phosphate monoester, a cyclitol and an alicyclic ketone. It derives from a 2-epi-5-epi-valiolone. It is a conjugate acid of a 2-epi-5-epi-valiolone 7-phosphate(2-).
11854202	0.069840774 6.0241485 -5.1723657 -5.724648 -1.6238662 -7.3992586 -9.367109 3.6049533 -2.4679337 0.32401022 8.3799515 -5.9518704 1.49672 8.268919 2.8810863 -1.1812978 9.673442 1.8308017 -12.8618765 7.471555 -10.174619 -4.033049 0.16794306 -10.65671 -1.7088382 -1.3420852 1.2753888 11.680593 -5.0561185 -4.198437 -0.5077744 -0.5292536 9.152975 11.365727 0.47248518 9.269437 6.2122917 1.469108 0.26904246 1.5345213 -4.73296 1.4166731 2.1740794 -8.0075 -1.6651244 -3.727074 12.037408 -8.754413 -1.5944299 4.542676 8.205707 1.4731193 8.069757 5.012159 1.5038598 6.059124 -3.1370933 -2.7149527 -6.8623414 -2.7748327 3.7847724 -0.64446163 1.3475138 6.081224 -3.463897 1.2839426 2.5234501 5.0431066 -1.8642025 4.6872582 2.6122296 7.9920926 -6.262267 -1.3544086 -2.4779792 -1.8717806 -6.5515666 5.601316 13.985359 11.403327 0.36078662 -4.7933855 0.07055404 4.97464 0.8832585 -4.5712595 -0.32422405 0.24402548 13.43517 -4.6361074 -3.6037133 -7.69367 -1.7372652 6.511598 -0.15363245 6.209945 -0.2844198 2.3183475 -7.800965 3.1485968 1.767781 -6.2187576 -7.805563 -1.8958827 4.4394207 -0.14433178 -4.279104 -3.264924 0.15419708 8.389685 -6.103167 -7.507384 -5.4437914 -5.029951 5.071136 -6.688668 3.535205 4.8103933 1.709113 8.698911 3.20265 -6.0939045 -5.4499793 -3.281788 10.527878 -8.247771 13.239587 7.0005937 -1.5741031 7.094707 7.1565657 -1.4192824 -14.477345 6.909688 12.886469 3.7071154 -1.576641 -2.2236316 7.276933 9.298318 -4.25062 -5.3367577 2.1079056 5.5013657 11.236838 -14.470854 -7.6586266 7.499974 -10.822098 1.9275216 8.350014 -6.6890893 -13.298763 3.2477052 -0.76127946 -3.081612 7.180775 -0.058245532 0.7207136 -9.346279 -3.2651029 -1.4268216 -12.458552 -4.1953106 2.6494005 -8.265901 16.988716 8.465462 -6.17559 -6.290421 -2.2511718 0.21296486 9.684399 -3.1128688 5.330117 -6.10837 5.9276085 3.9277053 -7.317449 3.2789624 10.673411 -1.3130635 -5.4847937 -0.4104528 7.106654 -0.8658725 -8.535866 5.15047 -2.1416492 1.047933 12.711132 -1.0945263 1.8185043 -4.0976586 -5.125458 -0.99170023 3.4260683 -5.482884 0.030681502 -1.6082416 4.5508776 -12.396246 5.341065 3.5919147 -3.179615 4.9501896 -0.23610504 -2.2766542 7.583507 3.1388562 -1.200425 10.961727 3.7445166 5.54095 9.390563 4.997696 -4.2353 1.7262435 -3.31641 0.99866796 8.27532 -12.294835 -10.7452755 -3.6656613 -8.782421 -2.8970199 7.2353244 -8.271527 3.0604553 -3.679949 3.0061512 12.392798 2.7690437 -3.369501 -1.7823522 3.328082 -0.028969191 2.7772 0.61959094 1.1822753 2.150111 -9.500616 -5.3128595 0.9697662 -2.6930099 -1.4863105 8.554542 2.2576375 -7.775814 1.0594989 5.149308 11.937337 8.790166 -1.3008498 -10.229326 -1.1332005 8.374047 -6.077117 4.459629 -6.9155602 -2.433376 -0.81429356 -7.1949677 4.46637 -12.299208 -2.7054675 -0.32888955 3.029315 5.6173744 4.0283284 4.459727 -4.1107326 3.4042983 13.286212 14.24665 -11.442621 0.8103925 7.170896 -4.2875414 -0.6068091 -15.797752 -7.756809 -8.669031 7.4130325 5.6301775 -3.8614264 1.6060979 -2.3427324 7.459709 -2.1000884 7.147361 -0.437486 11.289353 -7.7142453 1.7012813 -9.2291355 1.8567158 5.6693964 2.527843 3.6710641	DP-987 is a member of the class of phenylureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-[(3S)-3-carboxy-1,2,3,4-tetrahydroisoquinolin-6-yl]-1H-pyrazol-5-yl substituent, while the other bears a 2,3-dichlorophenyl group. It is a member of pyrazoles, a member of isoquinolines, a non-proteinogenic L-alpha-amino acid, a dichlorobenzene and a member of phenylureas.
6953	3.0503695 9.075205 0.69662344 -3.2147877 1.218878 -9.023762 -7.131829 3.7017872 0.8820401 1.9197582 10.721798 -6.627182 0.053312384 2.6062248 1.5739549 -0.36981428 -2.2875447 -0.021927454 -6.493819 4.418253 -7.3558745 -7.268573 -0.43565118 -4.576921 -4.978018 -0.12954196 -1.2883317 3.8499231 -1.692185 -3.2236285 -4.3719707 -3.932599 3.4984667 2.5799906 0.22766359 6.602651 -0.47535205 5.5923986 1.5188332 3.1715193 -3.9938664 -4.905893 -0.6622884 -1.1790314 0.6718842 2.9834478 7.258733 -4.818674 -4.263558 -0.7594281 7.624011 -2.0052059 3.5992148 5.666632 2.615396 -1.1959336 0.424475 -1.106772 -7.228276 1.0152107 2.6527793 0.8089679 0.32868522 -1.6193457 2.110307 3.1741652 5.082951 4.9520793 -0.33625388 1.1781962 2.164632 -4.051671 1.9704812 1.5475711 -2.7435918 -5.6499124 -0.01813586 3.715311 11.909841 -0.16187732 -0.32369152 -8.553677 -3.2828634 -0.54562277 2.7722366 -5.1077127 -2.39252 2.6313102 3.649314 3.261123 -0.26180655 -0.73885876 -0.6309252 1.6967671 -2.9603362 2.7821608 4.646429 -3.821847 -3.2088327 1.2727032 -0.46436846 1.2923 -3.152532 -1.4369727 -4.592027 -1.2950976 0.88247496 -5.2866693 6.1048765 -0.24933283 -8.76594 -1.5123379 -0.15822063 0.75462246 1.1683497 -2.0478816 -6.858626 -1.4643517 1.2716857 4.5236135 6.099389 -2.319379 -6.019698 -9.832701 6.8641443 -1.8772877 5.1005487 4.37416 -2.3187776 0.5924631 -3.383252 -7.3624473 -5.821654 3.5582926 0.91024315 4.4182324 2.9702754 -9.467216 5.99732 1.9720876 4.6608453 -1.6140448 -1.7956065 4.0328236 8.2064905 -2.561184 -0.1774982 9.66546 -1.1769392 -1.3537529 3.9905329 -2.468344 -4.7295375 -4.787564 2.4759657 1.7235289 5.1725082 0.29937887 -2.7716417 1.4819393 -3.6781437 0.8579634 -6.218706 0.63366693 2.5052848 -3.9504352 6.9384675 5.0113606 -7.6849504 -6.6152854 3.6205583 2.7674224 5.713457 -7.460033 6.6972346 -1.810488 10.772037 3.0465376 -3.395568 2.9095745 1.5106926 0.53879684 -6.039263 -3.4288168 -0.32791305 2.76555 -6.9913387 4.9481707 0.7459783 -0.9138154 5.484119 5.0981836 -2.0975213 -2.7005525 -11.55233 -1.2292367 2.4286838 -2.890813 -2.8325539 -1.9156239 -5.0421133 -6.552844 5.137565 3.1386738 0.09237617 -1.160407 1.6648669 -2.2352238 3.6233506 5.4642625 -5.38688 6.240064 -0.764022 4.6893625 2.2655857 -4.2388453 -0.57268435 -0.9014552 -2.5323641 -0.49439776 2.2485704 -3.6869605 -4.270709 -3.3550286 -0.2577303 -3.1602938 13.603583 -9.62315 3.5741189 -7.376328 1.017769 8.488437 3.3848972 1.0768783 2.0075684 1.2046096 -4.8012686 3.0432956 3.2695029 3.1521885 3.5907383 -6.8635297 -4.2747602 2.5727582 1.9644617 -1.340986 8.189158 1.755288 -5.7752304 3.5172663 -1.083884 7.900515 8.305288 -4.6062427 -8.439868 -5.486408 5.718957 -5.603681 2.6861522 -8.748866 3.8949661 -2.9676447 1.5376979 3.681043 -4.755003 -2.0541515 -0.57223696 3.319353 4.1154027 4.1354795 3.7478151 1.0581234 7.143363 9.748903 11.245285 -4.283133 7.992215 1.2738112 2.621259 -1.2681783 -8.325978 -4.3014145 -5.108939 2.542671 5.012894 -1.7219557 1.8211882 -1.1236062 0.7517821 -1.3995154 8.082926 4.5539613 2.135495 -5.8577094 8.780222 1.1048014 -0.27773818 -0.06925474 2.8547108 1.4956652	1-chloro-2,4,6-trinitrobenzene is the C-nitro compound that is chlorobenzene with three nitro substituents in the 2-, 4- and 6-positions. It has a role as an epitope, an explosive, a hapten and an allergen. It is a C-nitro compound and a member of monochlorobenzenes.
5321980	-3.3771634 1.1365935 -2.2429214 -1.9144242 -0.6910834 -5.578843 -5.111943 2.5945764 1.1861703 0.8261971 7.316779 -8.308372 0.45291418 12.485377 7.2192707 -1.2038969 6.0869427 -0.6024456 -12.523719 4.32213 -3.6315546 -5.237706 1.9027647 -3.9616764 1.7731041 -0.6987331 -1.7032377 8.317368 -3.4906113 -3.2310255 -0.12480575 -1.5307305 4.749121 4.914288 0.8341991 4.0597663 -0.14641628 1.7008367 1.9030261 -1.5203869 -0.4814888 1.829306 -1.8383398 -7.8271794 3.2099257 -2.145146 8.485884 -4.8221717 2.8594708 6.369743 5.482616 -1.8246981 2.9723961 4.489686 -1.0655118 2.0459647 -6.5284824 -4.2901974 -3.868939 -1.7197293 -2.5159044 -2.153111 -2.311244 1.1329157 -1.610765 -2.1663191 1.4483265 3.4886775 -0.37294012 3.75741 3.3615592 -1.5010444 -1.0258052 0.30566165 -3.4694912 -3.654166 -6.577475 9.721372 8.079048 8.015359 0.7254447 -3.9038956 0.18487132 -0.095793106 0.81386244 -0.34267431 -1.751807 -2.9029417 8.922788 -4.053063 -2.5044334 -4.9147577 -0.45142645 -0.1790037 2.2259045 1.7366495 2.2960494 1.6553993 -3.5523171 0.6741811 -2.1177444 -7.6675706 -6.4201818 -0.7159908 3.8467832 1.5086371 0.67939574 -6.195025 2.6663058 -1.788738 -4.9011087 -0.5972751 -2.2419488 -0.63459325 7.121173 -3.0610647 0.45205194 -2.3260722 3.004308 6.6837273 4.2883987 0.006122168 -4.145718 -3.0454338 7.117242 -6.7557907 5.2995086 4.6012263 -4.8051367 2.4140189 2.2670002 1.9427959 -7.255338 -0.18529016 9.835677 5.295116 -1.5459535 -3.1123228 2.9189389 9.502304 -3.9408033 -3.2502706 -3.4503617 4.5526643 8.877722 -4.946861 -1.3268654 0.18887843 -5.9268503 -0.30892807 7.3239455 -2.4681203 -14.252653 2.3506014 -3.2390876 2.45767 5.1546364 0.91224754 -0.66576016 -7.5384307 -2.8414521 0.7121994 -1.9403342 -3.114657 9.288485 -4.068221 8.690876 4.942524 -2.7768219 -4.42218 0.1387342 1.9411942 5.0555873 -2.1328676 1.6019495 -1.5231934 3.5899982 1.5863376 -3.203864 2.7835698 4.555238 -1.0538177 -7.7107496 -2.9138482 3.3188126 -2.5937097 -6.2951193 4.045623 -0.5075178 2.127817 4.7564993 -1.2531122 0.5864214 0.58503306 -5.7354302 -1.8520422 2.1601238 -3.1903324 -2.063437 -2.326723 2.123414 -6.9380374 2.025728 3.0781705 -2.2486014 0.78059 -0.9515338 -2.4661694 4.6913376 2.6201386 -2.7165294 5.819498 -0.5135329 0.36486 3.4647057 0.9782351 -0.59356433 5.664436 -2.1049626 -2.6655514 1.7192667 -8.104605 -5.3513503 -2.5530539 -4.5468316 -1.92423 7.4831285 -2.982154 2.315073 -6.2779965 4.581153 9.595535 2.1228576 -2.6374645 -3.664632 -0.28241527 -1.8136799 1.2127019 1.4963682 -2.6891606 0.6924968 -5.798205 -4.7126107 -0.2623694 1.3415719 -0.7731049 4.559391 0.25496763 -2.851213 0.9098184 1.0948094 4.7942977 5.0706377 -0.33066013 -4.143699 -0.5152269 2.303929 -4.8031545 1.9942473 -6.462038 0.0818017 -5.06775 -4.7167144 5.4611564 -7.159324 1.2417439 -1.6798532 0.6242471 0.5558125 5.3577805 4.269612 -4.186039 0.3720076 10.163755 8.713923 -2.5272954 5.1785703 5.5735736 3.082487 -1.8273649 -9.156268 -6.3073397 -5.8910613 6.7721596 6.2430115 -5.4679317 2.8265996 -0.39433223 6.9027433 1.3808181 0.5144341 0.86916566 7.2234364 -2.3228142 2.0132267 -4.0341573 1.0795057 -1.5896854 1.8328075 3.4856317	Toralactone is an organic heterotricyclic compound that is 9,10-dihydroxy-1H-benzo[g]isochromen-1-one substituted at positions 3 and 7 by methyl and methoxy groups respectively. It has a role as a plant metabolite. It is an organic heterotricyclic compound, a lactone, a member of phenols, an aromatic ether, a polyketide and a naphtho-alpha-pyrone. It derives from a nor-toralactone.
71728360	-1.2746453 4.2414336 -0.41766554 -6.971517 -3.0691493 -9.401512 0.44881764 2.0766673 -2.966742 -0.53238183 3.2997093 -7.052931 0.38002172 -2.605557 -1.9637096 -3.0664244 -1.379988 -1.9413071 -8.283972 4.9587975 -6.8869996 -6.226228 -1.6200848 -5.8813224 -3.8901246 0.8046084 3.904333 3.4606366 -2.9510822 -6.1370687 1.1161907 -3.663421 0.19229636 7.105228 3.633494 5.482709 -1.2742125 3.9020023 -0.011496788 8.540892 -2.8550856 1.43096 -2.736184 -1.3931721 -8.28727 -0.25564846 0.70996237 2.4015317 -2.556827 5.91173 5.9960604 3.0736456 -0.34618413 4.192406 4.5226912 0.5088446 4.441629 2.6490471 -0.018868595 -3.3345752 -0.19564125 -5.223387 7.0469766 5.4604073 -6.760031 4.020472 6.4193807 3.7969556 -0.42539912 1.1422956 1.1891081 6.4019904 -7.084538 -1.1437368 -3.77888 -0.9197163 -5.2347813 -0.5056969 1.0284208 6.9643626 -7.512988 -4.2698884 -2.8583536 5.926731 4.9786243 -5.695711 -1.2068789 4.2592726 5.4512835 0.5226986 -2.0496998 -1.2165474 -1.880298 5.4537215 -0.8223621 3.4064078 1.0055051 -0.2909245 -4.7166176 1.1335812 3.121805 0.45119876 -3.6009905 -4.3532662 0.26762438 -4.2610807 -5.0719543 1.0926954 -2.3230155 3.8329248 -4.263963 -5.765092 -5.729607 1.4059623 1.3380251 -1.7840096 1.8623412 6.005642 1.8458467 4.869018 1.3899298 -0.39329615 -4.5704703 -0.99731743 2.841915 -5.2292533 9.312893 9.058818 -2.5384321 0.8819976 8.148492 1.7713054 -6.5989723 5.2683783 6.2787085 -2.3174722 -3.074816 -0.457093 12.1132765 -0.5054383 -1.2004857 -2.8993912 0.004968034 4.8811846 8.415664 -10.089882 -2.0128372 4.119125 -3.9799533 -0.52795005 1.3088381 -1.4963883 -5.928158 3.5146563 0.57699263 0.2699709 6.4866467 3.4882398 5.5854135 -3.7693577 -7.66728 0.11939834 -2.086645 -5.3564425 0.91442215 -6.339922 11.131348 3.325122 -3.743776 -0.2245867 -2.7360082 5.756121 3.128268 1.7032943 -1.7784065 -2.3843372 11.022682 8.98597 -8.322129 -10.38799 4.284469 -3.0410526 -5.603541 3.841287 5.5564895 3.074222 -3.0748096 1.2592976 4.3050504 5.3076215 7.01422 5.8291283 3.1858394 -4.8809066 -1.1377136 0.36936074 4.937252 2.6590762 1.5053418 -2.1929147 -4.5430207 -1.419928 2.0318124 5.130045 -1.1198158 -1.591307 5.543375 2.6081483 4.9670606 3.5735703 3.4582055 -0.51522136 -0.051093884 0.25266522 2.797641 3.4450781 -6.2497835 -0.17008656 4.464783 0.8948404 -0.4765485 2.977213 -4.1056013 3.9273894 -8.060066 0.68132585 -3.467192 4.268364 -6.181496 5.007233 1.3281544 3.6560426 -7.12962 -2.4588032 3.5187955 1.5235776 3.4747915 -0.22434542 -2.653974 -0.28363794 1.900943 1.9696677 -0.13681653 -0.61986065 3.1963184 -4.0110836 -2.1624827 -1.399667 -5.1105485 0.4508284 7.4941325 2.789209 -1.6054065 4.0086875 -2.9391458 0.38950342 6.270705 -2.0096843 2.763676 0.97991955 1.2034018 -5.437542 -1.3702041 0.4405812 1.0195965 1.8216313 4.2415724 2.9896593 5.43943 -4.349016 -0.7202499 -0.28944236 1.9271314 3.562404 6.671078 -1.0150702 -1.0521393 -0.021479122 -3.2416449 -1.3917747 -4.743072 1.4082967 1.2626779 3.6889932 5.8702593 -0.628931 0.10892282 1.8812063 2.9952133 -2.2481496 9.806969 -3.24239 5.458295 -6.073154 -3.466932 -7.698803 -1.3607372 -0.44513503 4.9277024 2.6618924	Thr-Ala-Asp is a tripeptide composed of L-threonine, L-alanine, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-alanine and a L-aspartic acid.
24939147	6.966604 15.970829 -5.550958 -0.09983885 -7.2217326 -6.6809964 -11.735411 -2.5284293 3.178254 12.921693 7.3030753 -5.8645115 -1.7888675 22.051075 -0.47599775 1.0258957 21.786444 -3.2781317 -14.829294 8.931905 -5.2664676 -12.250001 -18.349808 0.11880633 -11.316757 -0.63500166 1.5721558 17.583931 3.5322773 -2.317449 3.0414474 -3.7812738 -2.0593245 7.729266 15.3235 -6.219419 -0.3743935 7.451328 -6.783615 -3.6924033 -8.273471 2.6983979 16.962183 -2.326235 -0.4918058 -13.796944 1.3431963 -4.85883 -4.33345 5.346698 12.5568 -5.0749874 4.9132276 2.271368 2.839972 12.6646595 -3.9770994 9.271795 -0.6800273 3.125436 7.4415526 -3.8262088 -11.155435 17.168646 -0.29578722 -0.64343417 6.452836 8.551647 4.8666816 -3.0200307 -2.5435793 2.9047508 -2.103978 -2.4289532 10.690614 -5.083807 -6.194812 17.47063 10.009928 9.842792 -6.739352 -2.803452 2.561947 11.9833 1.7877247 -9.444541 5.05909 -6.95191 18.445093 -8.177994 3.419863 2.2303948 -7.839604 4.6437645 -11.558167 2.9740267 0.08835864 0.7989129 -6.3418946 -2.4428432 6.3126855 -13.351752 -15.972138 1.6412816 11.226471 7.005271 -5.9140387 -8.401323 -4.7376266 7.295185 -6.6863155 1.6231511 7.7226157 -1.292278 12.609444 -10.39176 -3.8359654 -6.784823 11.517543 8.180635 -0.59508085 4.1656976 -9.193609 -7.417959 12.6035795 -13.271352 11.858111 0.6223012 -4.622775 10.489431 1.5308568 0.5233891 -17.359207 3.7868462 20.79119 4.3543134 7.7491007 5.5411835 10.7869 11.615573 -4.9093456 -5.322954 2.1281972 9.262538 2.7901893 -1.4690886 -8.241399 7.3016305 -10.729933 -1.7687497 -4.072652 -0.2880586 -14.895653 6.8404427 7.797593 -4.2373447 9.767735 6.190667 2.5387578 -8.240026 -7.1033897 5.132531 -8.37345 -6.5257683 -12.803432 -1.6191264 17.333101 3.774538 -7.901202 -7.0697784 -7.1282425 3.1414623 5.5533137 -3.0289912 -4.0323524 -4.926407 2.3022003 8.846309 1.3536057 11.764239 -3.5370352 6.6400824 -11.324295 -3.0105267 7.221227 -5.2463007 -8.77575 0.8353063 8.706419 0.34612852 11.311212 6.5088377 4.3852324 -4.571358 -2.7769914 4.3737335 14.010401 -1.6393772 6.122554 7.9108787 4.3744836 -6.980476 6.2144322 11.589847 6.8350697 0.6807935 4.3104835 -6.4102063 5.9917 6.847391 4.2548366 0.617804 -3.4333098 -12.205472 2.8200722 3.96568 1.7721305 -8.2327385 1.3457013 2.5057397 5.8258734 -8.908688 -2.5989273 4.6603103 -7.937839 -10.821852 -3.6125283 -4.420263 -0.36860663 5.147581 2.2249928 -2.5318391 13.377641 -0.7973804 0.4462986 5.1913676 3.8900843 0.28198665 -3.132106 -12.151947 -5.779238 -10.376169 -11.696921 -0.58255416 -4.5482244 -6.267194 1.6871276 3.4464784 -3.2189608 -9.092737 7.752979 8.8251 -6.152797 5.8979225 2.8740458 8.457311 10.44788 -9.1753235 0.27535018 1.7840489 -10.865918 0.9099943 -5.089457 -5.0786366 -16.466265 -7.2907486 3.9631116 -3.3030257 6.3803573 1.297691 -3.5498357 -1.7850188 -5.68615 13.872233 7.496336 -5.5615 1.9674976 5.034578 -3.806131 -10.30273 -24.467945 -9.540403 -6.919775 5.53012 -0.27488628 -12.733932 -18.939178 -2.8069563 14.108966 4.447698 -1.4993365 -4.283346 20.589334 6.7043447 -1.7988319 -14.8462 9.863717 -9.933449 -1.3139971 13.407697	Ainsliadimer A is a sesquiterpene lactone isolated from the whole plants of Ainsliaea macrocephala; exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a spiro compound and a sesquiterpene lactone.
6857683	7.0681944 10.326833 -0.38026395 -3.7834713 -7.8740664 -13.885649 -6.1651525 -1.5714285 9.516218 11.055217 8.905425 -11.995703 -6.759192 20.123207 5.179166 -2.2029407 17.685188 -6.98448 -22.38777 11.956581 -8.995345 -19.887537 -16.732594 -1.0483065 -15.8803 4.3268275 1.0789175 21.676533 -0.4924298 -10.370361 5.1060724 0.8292705 -0.726519 12.699161 21.824785 -0.6089965 -2.3649151 9.570784 -6.535993 0.40842023 -13.300416 6.669587 17.945923 -3.3873506 -4.6418166 -4.3908143 2.265342 1.0865052 -4.1801114 13.48412 12.230289 -8.068521 8.774008 1.0055938 8.591953 12.021027 -1.7803905 13.73977 -2.7133906 -1.952834 11.897377 -14.052278 -3.9356503 19.11431 -7.8438606 -3.7932513 6.4925213 7.297089 3.6961627 -8.216653 -6.165288 3.12127 -12.861109 -1.4978468 6.100801 -8.589549 -7.425438 20.737917 5.277832 9.795993 -7.6709347 -6.4035006 -1.1094714 12.077886 5.7774587 -9.8332615 7.937192 -4.870264 19.064848 -6.941622 4.390451 -3.389936 -6.5040927 3.6066394 -3.016247 5.9954042 3.2593012 6.3192396 -8.354333 -4.391265 5.108041 -13.392622 -15.304826 2.347344 11.341651 9.141521 -8.985547 -10.075964 -4.6013856 11.106318 -12.779676 8.462138 7.035811 -2.6552885 17.106638 -10.19048 -2.6538687 -1.0753585 12.2907505 14.4197645 7.7688437 6.682104 -11.496258 -4.9608517 13.136013 -23.353218 19.049995 7.8458996 -9.726788 13.729164 2.3950264 3.9564838 -18.249643 8.474568 22.75283 6.678889 8.587556 3.164569 19.57356 15.170262 -11.092226 -0.51545256 3.827562 7.8945765 11.920602 -12.91271 -12.922501 13.418216 -10.51965 -0.3053633 -2.281211 -1.177154 -13.939657 6.079583 7.5989194 0.8686431 14.2300825 10.587442 16.214046 -6.79305 -13.535489 2.981438 -11.046652 -5.5611334 -11.923111 -1.4042482 25.538351 5.534643 -11.3131485 -6.4909897 4.1412854 11.467167 5.13039 -1.2871794 -5.8790913 -2.865449 4.0439835 15.009409 -4.5072994 2.038262 -10.126553 7.414257 -14.17635 -0.14253926 6.8770175 -1.1100553 -3.1612582 -0.97074527 5.560967 1.9377046 11.6905 9.105971 7.0055623 -4.3878336 4.8905964 4.5757847 10.182704 -1.28863 4.6030917 5.3080688 3.6898506 1.9701637 8.758025 18.625095 6.774136 6.118217 6.240797 -2.0726836 4.7444196 11.229412 3.8399396 -3.8576355 -12.617437 -10.970787 0.8178792 5.8900623 0.17780901 -4.32691 3.3663473 1.1867186 5.496527 -9.4484215 -7.229814 4.2060094 -1.322777 -16.800928 -7.861215 4.3540955 3.2484336 10.937692 -1.0669839 1.9362884 8.107531 -3.3189604 2.986083 3.6759756 9.318338 0.9631182 -8.069824 -15.341839 -9.228917 -3.2263126 -8.98931 2.4970627 -2.6276674 -1.792891 -0.88995874 3.829896 -7.017529 -9.217884 5.662418 4.829552 -5.5380116 5.8263783 3.450713 14.609649 6.4373183 -11.088825 -0.62165487 2.2197483 -12.783123 -0.6336311 -5.4341183 0.9462517 -5.626087 -8.296775 6.3660355 -0.5765689 9.8620205 -3.2807622 0.46257034 -1.6792092 -5.8964024 12.823465 15.794906 4.375821 -2.4895773 0.32594225 -0.16331393 -4.4251895 -14.17673 -5.635955 -0.10572598 2.5796354 6.3443108 -12.742061 -19.378368 -1.6635382 17.48269 6.752439 7.990797 -5.127652 26.584236 1.8331273 -4.415337 -23.801296 0.7399015 -7.6133 6.2582445 10.798638	Abrusoside A is a triterpenoid saponin that is (22S,24Z)-3beta-hydroxy-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid having a beta-D-glucosyl residue attached at position 3 via a glycosidic bond. It has a role as a plant metabolite. It is a steroid lactone, a triterpenoid saponin and a pentacyclic triterpenoid.
91866112	86.61229 212.03107 -23.261726 2.09829 61.70817 -206.06339 -63.588863 144.24178 134.58401 82.705826 127.98456 -174.11055 -5.109486 232.29486 44.255085 -26.12575 75.38604 -6.300342 -326.32886 173.15958 -114.50514 -107.38069 -197.89792 -71.067795 -136.73952 -2.141831 -33.012558 142.26117 -12.847996 -132.57126 23.806911 49.906307 33.171288 95.47918 188.02725 5.735319 29.92534 117.41106 6.8599863 -104.26648 -64.67724 80.17981 -24.57853 -47.20239 -118.494514 -13.884729 51.56633 3.8612287 16.08457 46.14871 152.45226 -89.58318 58.35431 86.55001 104.630974 -86.81857 -37.034153 -67.08369 -116.405106 -57.903557 26.321177 -34.336884 60.732647 135.3119 -79.05667 -11.861668 -9.854931 65.16148 41.162567 6.8337655 -0.8140328 12.027434 -158.17354 50.823605 -13.926206 34.350796 -175.56766 135.4019 82.35954 80.032455 -45.738728 -106.770676 59.043377 88.1072 -67.41883 -19.49397 156.16156 39.943893 127.15768 -143.68954 -40.3639 -28.250772 41.884224 6.1199436 -73.606 4.95884 112.19991 -58.6989 27.982512 -33.403996 17.67678 8.1110525 -165.58263 -3.0184836 92.48053 -6.9360566 87.026596 -73.21535 7.39152 180.56023 -126.74198 -20.847643 -37.936386 -37.732346 172.45618 -44.328083 1.8322698 0.7955319 150.89455 89.809074 150.9556 -27.331102 -272.08173 -32.65307 155.35661 -180.69385 274.14157 81.68867 -23.429962 171.30496 82.476906 28.868847 -196.49754 185.11263 282.44608 9.211894 122.87379 9.304781 148.78079 203.2794 39.876114 -36.412743 42.327328 92.31792 239.68787 -33.919647 -61.346058 241.74669 -179.56746 33.68307 159.09288 29.878836 -271.912 -30.933252 -48.16385 61.586113 190.23882 158.44426 145.5788 -108.25438 -103.552315 -58.50452 -279.34253 -23.46625 35.39121 -134.6142 323.93036 98.35567 -101.121056 -45.76389 67.78337 -22.260508 149.88907 -78.67206 37.57963 -30.761488 150.65546 36.12499 85.13037 108.3368 -30.085182 23.809643 4.730681 -49.46453 139.32793 -52.770443 -3.9024081 -64.400566 16.177048 -90.42727 165.24576 9.529372 -14.494147 -33.622482 -61.438686 86.37636 -32.884144 -79.66875 -44.847794 11.392832 16.294174 -96.00741 94.60033 107.87272 115.49346 61.12385 34.77356 -115.39561 94.75127 112.315094 55.81679 61.95883 -19.493948 129.83902 -16.92778 132.15997 42.82802 109.20229 13.536878 -79.88204 -41.440582 -248.06548 -65.89682 31.16374 -115.08881 -128.59837 -48.75885 -90.248825 72.830795 -89.290695 28.864126 100.47817 2.840805 12.969891 -56.68482 27.648657 129.51791 -14.037758 -12.748193 -53.671253 49.631638 -128.0649 -62.464684 -18.678 51.796112 -35.557674 38.45825 -84.8907 -16.975176 -27.919096 72.61017 78.861916 77.69662 -13.64798 12.286971 133.19554 -23.910765 -223.49925 -64.283165 -22.236908 -59.068096 -37.4455 -67.86397 44.17961 -8.08941 -50.50184 27.308279 21.773632 0.77162755 14.887179 36.75308 74.411736 87.813156 -65.361465 211.14754 19.956348 87.73961 -114.076004 7.460317 15.950216 63.42242 -147.37099 -71.36498 14.59782 48.760006 -150.93964 -14.267114 -90.58865 32.70133 -69.94648 -6.2681794 -71.68904 178.50467 -63.78269 20.238197 -118.32005 -59.802986 32.96586 -2.8428922 42.84165	5'-GsCsAsGsTsCsTsAsTsTsAsCsTsGsTsGsCsGsAsGsA-3' is a phosphorothioate oligonucleotide consisting of six deoxyguanosine, four deoxycytidine, five deoxyadenosine and six thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence G-C-A-G-T-C-T-A-T-T-A-C-T-G-T-G-C-G-A-G-A. It has a role as an antigen and an antisense oligonucleotide.
54758648	4.7601156 20.14795 4.340844 -4.878029 7.875133 -24.95247 -2.826372 13.770213 5.957448 13.459142 13.876363 -13.353545 -1.0941274 10.015361 6.789117 -7.2455487 8.576244 -2.6760547 -33.245296 15.36951 -19.597393 -17.60129 -20.227234 -16.206379 -16.158005 7.7016425 4.259966 18.392136 -7.1321707 -14.73498 -1.1371042 0.2017504 3.8945668 17.22162 19.138697 6.9599442 2.4687471 18.51406 1.2419374 3.3441155 -11.846974 1.7174009 -4.268854 -6.1423903 -19.26667 -0.8166855 8.3096285 -0.010330468 -2.0997567 9.923882 19.482082 -1.5959737 12.122373 11.488783 19.071106 -4.7196555 3.0375988 -0.05364825 -8.506063 -13.42604 3.8070476 -12.352681 12.091602 17.407396 -6.9435506 -1.6458874 5.2081437 2.5228732 3.8520775 4.5062785 0.7741654 8.804026 -21.218704 8.456999 -0.5859059 2.2325394 -18.626389 7.611123 4.8367214 5.6485486 -8.471983 -8.61906 -1.5206468 9.377197 1.8432617 -3.052818 11.002869 6.4133315 14.579655 -9.64483 -5.438717 -1.110339 7.4050837 5.1893253 -6.232316 -1.1587211 13.849949 -3.176431 6.073834 2.7208772 9.277612 9.536196 -10.5389385 -1.1488864 -0.43501243 -3.1160243 1.6770126 0.351923 6.8802557 22.363045 -17.32778 -5.088641 -12.296313 -2.5131276 12.252657 -3.8128462 -2.388585 1.6794277 13.053189 12.943196 15.428203 -0.26399213 -24.355698 -0.617506 11.1637125 -20.360939 29.259161 13.445944 -4.463494 20.447561 12.521216 1.9643222 -17.734322 20.576048 25.676334 0.5803458 6.6796613 0.6414034 26.893326 17.610922 -1.0179732 -5.6153197 4.920832 17.567968 27.863596 -21.281773 -6.866281 26.057682 -24.461018 4.624193 15.536485 0.65324724 -23.49169 4.3830786 -7.770776 4.8201857 18.58383 20.602451 24.087597 -13.249974 -15.47693 1.2361588 -22.143461 -10.0039015 7.964498 -11.337547 30.142822 12.455584 -16.055952 -2.443287 5.9997997 10.927355 12.21803 -6.1216226 2.0567563 -6.9604487 24.921389 9.7522955 -2.1449695 -3.9894621 2.3997216 -3.4546063 -6.0924716 -1.7618101 15.987231 2.0648155 -2.8689544 -5.642455 2.6934156 -1.7170404 16.720232 10.701013 3.8554444 -6.049241 -5.589109 7.8646183 1.983158 -3.8518062 -1.9521403 -2.9817858 -8.0417595 -11.292648 12.314273 16.495577 1.5071195 3.7161565 2.5449057 -3.4126549 12.298449 12.717482 4.0911975 5.0732956 0.14168617 4.044689 2.6020372 13.341207 -6.711404 8.929297 12.445324 -1.0885104 -3.5926178 -8.612926 -7.919655 8.562852 -16.903774 -10.084165 -5.33128 2.0627196 1.661511 -2.2325542 0.36556208 12.633946 -7.964617 -5.541961 -1.0933548 2.665625 17.390831 -3.7017784 -2.7161715 -4.886 6.870216 1.3134872 -0.71482134 -5.495308 11.487747 -3.4877977 2.7471116 -9.831082 -4.00002 -1.8799292 14.416535 7.750875 4.96944 0.69093204 -2.5850902 8.320289 5.215409 -21.46222 -5.5572433 -2.6713867 -2.3447046 -9.573446 -6.400794 -3.5864613 6.340401 -3.414122 10.306392 3.1304834 10.061893 -6.462436 -0.010202229 5.820147 14.594226 -0.9098213 22.908056 5.0098734 -3.3043165 -13.508639 -0.9227319 1.0917282 1.6792605 -6.904337 -8.192765 1.4959812 12.422154 -9.836776 0.10921587 -6.127614 9.441951 -5.5081673 15.616907 -4.187334 14.97301 -6.2218056 2.3668635 -17.329805 -2.8481967 8.736989 7.39158 6.4120245	3-(methylthio)propanoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(methylthio)propionic acid. It derives from a 3-(methylthio)propionic acid. It is a conjugate acid of a 3-(methylthio)propanoyl-CoA(4-).
6986	1.1775303 1.8788812 -2.3954277 -0.9233116 -2.780287 -1.2586129 -1.8693135 -1.0756532 0.19177212 1.463756 0.6074765 -1.6559874 -1.0263478 5.3972173 -0.8069494 0.33981878 2.9367948 -0.78697324 -4.150074 2.5594661 -3.7409222 -2.7619066 -2.8566792 -0.7150349 -3.1767564 -0.15813546 -0.44365427 6.3924713 -0.32536936 -1.8150549 1.4892708 -0.17092797 -1.0103228 3.1430364 5.847781 0.24981064 -0.77020526 0.71176004 -3.2570689 -0.38598192 -1.0192524 0.8430686 2.8223093 -0.78944385 -1.5507209 -2.6829166 2.226425 -0.55632716 0.35034382 2.6804526 3.3266332 -1.2355943 1.8239557 0.14723113 0.1600582 2.2240005 1.0011028 1.0111258 -1.2217159 -0.52853745 0.8347413 -2.511501 -0.010438077 4.7611613 -1.484528 -0.57530135 1.7562337 3.208481 1.0442269 -1.569338 -2.0159204 2.90164 -2.9775088 -1.942888 1.0988971 -2.397485 -1.9979233 4.7482266 2.116912 3.0760145 -1.948594 -0.19383988 0.30325416 3.48608 1.3358393 -3.3184774 1.5701319 -2.6746793 5.9222355 -3.716508 -0.31802398 -1.0189543 -1.2620628 0.5276608 -2.2083302 3.1770046 -1.5298104 1.5978677 -0.7856753 -0.70750386 0.46982253 -3.9673877 -3.1632547 -0.004484594 3.5970533 0.83726645 -2.6406624 -1.8102579 -2.9406297 2.7710547 -2.4881365 -2.0816233 -0.1680495 -0.56681055 2.598114 -2.2415702 0.6713632 0.77332795 2.3742902 2.2886279 0.46479553 1.0824097 -1.1307781 0.0028553456 2.496704 -4.5337386 5.3485823 2.010135 -1.4679857 2.447013 3.1889172 0.1417264 -4.902989 1.3655142 3.8130913 0.21190052 2.3195379 2.756266 2.6781702 3.3739882 -1.5527016 -0.5265379 -2.1909277 1.5057296 0.17724675 -1.1501122 -1.9883779 2.9210937 -2.3028376 -0.26657343 -1.4266194 -0.93031025 -4.2922354 2.1226294 1.1400266 -2.7518542 1.910108 0.98547536 1.7329199 -2.8531077 -2.6665728 0.68570256 -2.6197019 -1.9240712 -2.9413924 -1.7378061 3.7568603 1.7873589 -0.9997182 -1.5942602 -1.2668822 2.9558084 0.29982874 0.24845293 -2.1601572 -2.345741 -0.28059274 3.55113 -1.3056021 0.11813697 0.044900566 1.5877789 -1.744109 0.5457088 1.6244049 -1.2714139 -0.41024366 1.3783277 1.1815773 1.8251786 1.9471672 2.976068 1.9802341 -2.176443 0.8346275 0.0042715073 1.669195 0.52105075 1.026287 2.0706599 1.3776877 0.06561053 1.8069793 3.1156974 1.207599 2.5597672 0.8271482 -0.967649 0.017640144 1.030646 1.5101022 -1.4213059 -0.92119944 -0.6309031 0.20675439 2.0650635 1.0603335 -1.2639658 -1.9324445 -0.15891291 1.0527564 -2.7399433 -0.59604645 -0.04018474 -0.7087718 -1.7691364 -1.5076724 -0.36474383 -1.9552319 0.92993057 0.29858455 -0.46302804 1.8838751 -0.43294343 1.5228639 0.26225615 0.78887737 0.37467635 0.17927076 -2.4037657 -2.5113077 -0.9144522 -0.5262748 0.52213615 -0.94071335 -0.10323645 -0.18295869 1.1573144 -0.7580639 -2.7949886 2.1302385 0.33712584 0.12787062 2.0524795 -0.1586818 1.3766378 2.8819983 -1.3410149 0.003345208 1.000909 -1.9785435 1.002473 -3.5094032 0.14733227 -2.6503098 -0.31505656 0.88667256 -1.0428263 1.9356529 1.1941661 -0.382509 -2.3546097 -1.8713347 1.2151382 2.6368258 -1.7090828 0.74218637 -0.43399227 -1.1669492 -2.9853823 -5.120741 -1.1529051 -1.0383395 2.675952 0.95424974 -3.000986 -4.106902 -0.6711345 3.7224097 1.623093 0.13298365 -1.2276673 5.232535 -2.5019357 -2.1443584 -5.1060724 -0.28198075 -1.677165 -1.0076345 2.5091262	P-menthan-3-one is a p-menthane monoterpenoid that is p-menthane substituted by an oxo group at position 3. It has a role as a plant metabolite and a volatile oil component.
126843449	-3.9610736 12.583526 6.6996894 -0.53444684 2.0365458 -32.500896 1.6947403 -1.2044735 18.422468 9.000682 -0.1534658 -10.191426 -14.623229 10.430268 8.542416 -5.258814 9.2036085 -14.042688 -42.27199 19.693144 -9.283666 -22.975264 -19.33254 -10.006783 -16.828978 3.7141142 2.8318222 10.740764 0.45048785 -11.109214 2.569974 -2.3425958 5.373394 15.422054 29.109291 -0.5540217 -9.11128 19.583723 5.078699 0.509299 -19.037773 5.7139015 -4.728392 3.561977 -6.1405816 -0.82735825 -1.3080333 9.66839 -3.6505826 34.758915 13.033629 -5.7118506 16.278057 2.0681856 26.567717 0.24733578 -7.915628 15.357148 -6.3939667 -4.011443 7.1621475 -13.678725 1.7907292 10.530151 -8.855177 0.78375334 6.5085397 5.723581 -1.0671673 -12.143275 1.8555353 8.80691 -17.634518 8.828209 -0.41084477 -10.701196 -28.384205 19.274776 -2.4912503 5.702842 -16.296516 -13.12119 -9.693532 6.342809 7.978589 -4.717938 15.7771845 6.1555004 15.415355 -6.1752567 -1.9196196 0.0426742 -0.9868822 5.328819 -3.324455 -9.453741 15.146911 2.5810225 1.0831288 -4.387032 16.87721 0.84427285 -23.180002 -1.1519681 14.96303 7.390559 1.0099025 1.4738114 3.3876424 10.544036 -13.1657505 12.117523 5.610216 -3.60183 24.961315 -15.252465 -7.928917 6.978147 16.902327 13.39907 16.713448 4.852038 -20.673225 -6.7637496 10.244171 -34.513847 27.779337 14.660065 -19.266272 14.952611 0.860399 4.443597 -18.692987 27.34234 34.298992 6.165328 9.416328 -5.7062774 26.133444 21.469534 -15.200387 1.2472688 7.880481 7.165399 39.472794 -14.1322 -14.152563 29.384756 -22.68281 4.6329947 15.954518 6.8895345 -14.54203 6.1367025 -0.7977148 12.458942 30.012142 18.935015 34.09567 -6.169091 -31.390854 1.5709903 -14.350306 -0.86595726 12.504273 -4.4064074 48.581135 13.2165365 -17.125504 0.59016526 13.748018 18.824884 13.656835 -5.9985833 -4.6658416 0.7620865 24.769905 20.26407 -6.938669 -6.1924276 -17.487257 4.3391395 -16.836277 -1.1845818 3.953103 -4.5839396 4.0611253 -14.731247 6.402384 -1.4031317 13.835421 10.846135 3.5111344 11.120832 -0.23699659 13.228355 3.6709292 2.0046036 5.1979327 3.40291 -1.133216 -3.8585486 10.050646 23.623426 9.615861 -3.6205056 -5.0682883 1.0470189 -0.5554311 14.380753 1.1322901 -3.6038754 -12.137275 -9.01211 -7.998784 15.192004 -5.2687354 1.3915738 10.171105 -10.179246 -4.219117 -2.7553246 -0.43499252 15.622894 -9.840739 -15.275258 -16.470123 3.255358 7.509992 8.722421 -0.40451998 4.997618 4.4082804 2.0359387 -3.9769073 3.508417 19.048761 -0.6861519 -24.110765 -10.597973 -3.4290948 -4.8973284 -0.11018242 -4.751514 14.155429 3.3170044 3.3586187 -13.321832 -4.4190397 -0.8859219 5.0644765 6.118375 -8.463045 10.670619 11.710814 15.3496475 0.17976302 -28.034407 -11.396035 5.4386797 -11.188386 -11.256601 4.1257477 -4.125285 4.513047 -8.822129 11.749266 9.576989 15.873753 -3.685777 -0.61592996 1.7144433 2.9561863 2.3115702 26.436165 24.358812 -2.0417852 -10.416983 13.144191 11.162203 0.8488591 -7.9432464 0.85050786 -0.9926214 18.86789 -14.9928875 -9.086883 -6.6901145 20.00979 6.948935 8.8616085 -9.662505 30.056244 -2.7720623 10.153731 -23.933884 -4.681439 -4.978453 15.47712 7.1490293	Beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-[beta-D-Glcp-(1->4)]-beta-D-GlcpNAcOCH2CH2N3 is a beta-D-glucoside that is the 2-azidoethyl glycoside of a tetrasaccharide (Streptococcus pneumoniae serotype 14 tetrasaccharide) consisting of at the reducing end an N-acetyl-beta-D-glucosamine residue to which are linked (1->4) and (1->6) respectively a beta-D-glucose residue and a beta-D-galactosyl-(1->4)-beta-D-glucosyl disaccharide unit. It has a role as an antigen. It is a beta-D-glucoside, an azide and a tetrasaccharide derivative.
91828217	-15.94876 37.247894 21.863388 -4.035944 4.506189 -106.0282 12.987133 -1.4674006 64.09507 24.11821 -0.90426934 -25.769804 -49.846844 30.374166 27.921677 -17.1565 27.843603 -47.97827 -125.85302 61.008602 -30.900333 -81.00389 -61.291172 -27.855482 -47.724945 11.270612 16.142843 33.60285 7.759357 -33.616577 13.110764 -11.118131 16.444214 47.516026 89.20977 1.4794905 -27.498129 56.428177 14.371936 1.0776346 -57.586536 23.88258 -10.150902 6.21667 -17.107656 -0.42847186 -5.2804008 38.930878 -6.390955 113.104225 39.97386 -17.282711 54.782635 11.073811 83.86672 -0.47729588 -20.178238 53.197536 -20.606815 -13.153406 24.713966 -39.025898 6.307822 29.44499 -34.539448 0.95238113 25.70914 20.035303 -2.465146 -39.575577 4.2145123 25.026999 -57.78829 23.59652 -1.1885239 -35.17707 -93.94958 59.661114 -4.5552297 13.496573 -53.194073 -39.33587 -30.10782 16.227303 31.795227 -13.770724 48.242886 15.806608 44.763157 -18.314781 -7.5590596 0.40418845 -1.2795198 21.952969 -11.447525 -26.928822 47.896286 14.458534 0.07891892 -19.678888 53.04379 -3.739404 -74.695015 -3.7724445 46.306877 21.545366 -8.013644 4.7723703 9.692074 30.247726 -40.06111 33.399185 18.534939 -9.932732 78.55751 -50.794018 -23.49006 29.392662 55.342785 44.1211 50.26893 18.871523 -61.262924 -19.651415 38.31269 -106.37118 89.43822 44.09393 -65.220245 44.925117 1.0867835 24.053686 -69.03061 91.941536 113.434944 24.128983 26.63216 -18.68351 86.38129 74.07495 -44.15951 -1.8201107 19.036898 25.773731 120.21509 -45.292168 -40.498466 89.64809 -68.17518 11.654223 46.424953 23.169796 -51.94542 22.488842 1.018392 30.883844 98.6107 56.181396 108.47167 -22.746965 -101.588905 3.626935 -49.515324 -3.5495875 33.300674 -15.182576 149.57365 42.85627 -61.48726 0.665862 43.06367 59.70224 45.99914 -12.965313 -17.576353 1.2876548 74.3519 70.978004 -18.175833 -13.367334 -56.41951 13.264186 -52.552444 2.6502001 6.9620185 -18.379719 14.508567 -43.306248 19.492334 -4.606983 36.611008 28.301817 14.072924 35.894535 4.6044226 39.35915 9.844467 5.395953 12.145814 13.825278 2.2132165 -10.253493 29.299885 73.7076 28.117235 -6.4700227 -11.413631 3.3852644 -3.9749186 43.317818 10.369509 -15.908781 -40.228176 -22.058987 -27.410723 46.736588 -13.9247 -0.46569943 27.349457 -31.036598 -11.919912 -1.1848189 -6.0275607 51.42244 -23.275982 -50.078083 -52.781494 19.281862 22.889273 29.681484 -1.4017189 13.74258 12.961923 5.4908385 -11.062466 9.555406 58.002415 -5.23954 -76.23921 -33.73943 -14.6328125 -5.3677516 -0.29051813 -16.435642 44.608143 12.342005 9.106303 -39.30225 -15.15694 -9.784685 18.734861 18.28523 -32.897102 29.448265 32.931538 44.823364 0.7197094 -79.29606 -34.313835 18.863253 -36.379932 -36.73643 13.806659 -8.972672 12.037836 -23.432518 37.362427 32.8243 55.782814 -14.117354 5.753393 3.6861837 9.116399 6.35116 82.45704 75.017395 -10.128406 -37.080616 41.21801 36.265884 1.3654423 -14.33286 13.249185 2.4309673 53.90974 -49.062233 -30.444761 -20.045301 65.37909 17.13224 30.976448 -33.319508 93.9251 -8.834864 25.776655 -81.92825 -15.499409 -19.653126 46.229298 21.698305	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-{beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino oligosaccharide that is a branched tridecasaccharide derivative in which beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl branched pentasaccharide units are linked (1->6) and (1->3) respectively to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
439377	-1.1969781 1.4144422 -1.2537217 -2.6907022 -0.618492 -3.2937255 0.4554964 1.9584031 -1.4541597 0.42290607 0.632421 -3.350568 0.31230175 -0.82758474 -0.42424577 -1.7657957 0.42318675 -0.877504 -3.5349555 2.2464235 -2.677916 -3.28091 -1.881456 -3.6006885 -1.4891732 0.85332084 1.8832402 1.8003355 -1.891346 -3.961539 -0.52943027 -1.6576277 0.9007094 4.223408 1.5160015 3.3655684 -0.57245433 3.0388541 0.5470666 3.8544643 -1.7001294 0.7249192 -0.50077474 -0.48638764 -4.0517845 0.042362414 0.2367895 1.2608094 -0.9327206 3.5904832 2.349574 0.86578655 0.9973471 2.7714877 2.5146883 0.13940468 1.2718712 1.1094002 0.10722663 -1.1936371 0.27303165 -2.3868546 3.0435812 3.3874583 -2.7303894 1.8643322 2.2491152 0.70373625 0.8760879 0.3282113 1.4418279 2.748743 -3.0007446 0.4077187 -1.617186 -0.94228584 -2.5214095 0.32612574 0.52709484 2.4138057 -2.9422069 -2.008933 -0.9770292 3.1980681 1.7167754 -2.7534924 -0.9494602 1.8186293 2.7380204 0.3504656 -0.8388433 0.5074319 0.3118627 2.678792 0.11624977 1.1086913 0.30357033 -0.9921583 -1.4760518 0.25166976 0.8492117 0.13858402 -2.81924 -2.3579063 -0.861752 -0.18732888 -2.5157638 -0.0939007 -0.41142383 2.4374893 -2.0533764 -1.6521019 -2.8449404 -0.20555326 -0.39890957 -1.6016047 1.3672528 2.833314 0.52462435 3.1042757 1.0845139 0.8004164 -1.6612657 -0.84267783 0.88182336 -2.4143379 4.2935 3.792222 -1.5980527 1.0822242 3.4959326 0.453777 -2.9221132 2.4100342 2.5519583 -0.62625515 -1.1285874 -0.096606985 7.1948824 0.081030756 -1.2814226 -0.6817727 0.47960055 2.9348407 3.9291012 -5.5199885 -1.8169814 2.2149107 -2.6276135 1.1202406 0.31811577 -0.9710871 -3.7849016 1.7625624 0.75311786 -0.27082083 4.1134863 2.1272385 3.7116504 -0.92009425 -5.1132393 0.60562664 -1.7356937 -2.4528036 0.6567706 -2.6468515 4.88674 2.7939525 -2.6611102 0.04676517 0.044178225 2.0320914 1.6869051 0.9632954 -0.6268473 -1.0944483 5.4525046 4.3905544 -4.0588174 -4.5473294 2.663247 -1.8760569 -2.8098 2.1534266 3.2288804 1.7481521 -1.9686387 0.43581426 1.4214436 2.6071017 3.8426468 3.1965046 0.7693774 -1.8421768 -0.8140632 0.24077286 1.9457196 1.7990363 1.3017646 -1.0290965 -2.831873 -0.34575352 1.3323619 3.2783403 -1.4727516 -1.4606804 1.8983793 1.171685 2.15369 2.14379 0.47697443 0.91986144 0.16000295 -1.6579027 2.864794 0.3134976 -3.6469433 -1.0482103 2.7011554 -0.2598629 -0.55151474 1.6176473 -3.0528636 2.345879 -4.654267 0.11695102 -0.905635 2.949501 -2.5057282 2.2874532 -0.16914871 0.99612355 -3.4222572 -1.4338102 1.1134114 0.8470061 2.0399017 0.02384752 -1.4150977 -0.1131885 0.42820933 0.812174 -0.18493396 -0.25287387 0.93122876 -2.5869825 -0.17375433 -0.89964545 -2.5474484 0.38657197 3.523515 1.2313697 -0.7730261 1.7651849 -1.4537841 -0.5859966 3.5166094 -1.9225055 0.024279088 -0.55843747 0.8371126 -2.714116 -0.807726 -0.79810655 -0.39545137 1.016796 2.2804463 -0.075781554 2.5932927 -1.7765112 -1.0233552 0.015760805 2.2721064 2.4583743 2.7491248 -0.22842614 -0.96386397 -0.22656077 -1.0734253 -0.92898846 -3.7935832 0.3075118 1.1176976 0.67948526 3.2785723 -0.8436767 0.15090522 0.17124571 2.590346 -0.17019054 5.2775245 -1.5613464 3.0233898 -1.994398 -1.5714763 -3.640105 0.04889587 -0.35763544 3.0837545 1.9944906	N-methyl-L-glutamic acid is a N-methyl-L-alpha-amino acid with L-glutamic acid as the amino acid component. It has a role as a bacterial xenobiotic metabolite. It is a N-methyl-L-alpha-amino acid and a methyl-L-glutamic acid. It is a conjugate acid of a N-methyl-L-glutamate(1-).
11153672	-1.608197 0.38935035 -2.811775 -4.1101155 -5.4171844 -5.1209455 -4.4764814 4.593762 1.1876694 4.624238 9.636816 -7.6661634 3.0140312 15.971474 8.954897 -1.407536 13.958876 -1.7666595 -17.413992 1.5577002 -4.1589212 -8.650088 0.056742296 -8.877763 -0.51708084 -4.8500433 2.3056254 14.543567 -5.0432887 -1.5870746 -1.557431 -0.263427 5.8141346 5.4506574 5.036401 5.651814 2.7866185 2.9109209 1.5023154 -2.4668949 2.1527195 -2.0267587 -2.052182 -11.464701 2.1106594 -0.95632774 9.124014 -4.4774666 3.5398862 10.637048 7.59292 -1.3154067 6.58229 7.9977784 0.6841396 6.0952115 -8.611627 -4.861786 -2.9221816 -4.35805 0.41406178 -4.89124 -1.0239594 6.6316853 -1.6824114 -1.5049915 4.241815 2.8464897 2.4686136 5.144539 5.895453 -1.6333419 -5.5927396 2.2723036 -2.6571863 -4.379512 -9.620009 11.605564 11.957623 5.8424177 -1.7706423 -3.6259532 0.11334111 2.5286415 2.9119446 -1.4832726 -0.796206 -3.2572196 10.775724 -4.164472 -2.4866161 -4.551009 2.9532638 0.8070854 1.9969373 2.425259 4.169415 1.7609816 -2.5924807 0.73638827 3.093163 -8.588585 -9.122118 -2.0963123 3.4856288 3.1140869 -1.154192 -1.1459522 5.33744 -2.231645 -6.6347475 -1.3305643 -6.4646277 -1.9906363 3.3381357 -5.927574 -2.6091213 -2.880937 5.7308755 11.663403 6.0359807 1.2914381 -1.6898375 -3.5402584 6.188501 -9.810569 6.3949847 5.3104124 -7.290258 6.2688947 2.9948847 -1.381633 -12.657452 1.9406097 13.437314 5.2426085 -3.2488875 -1.3484049 10.324777 12.099948 -8.265328 -5.723265 -2.598609 9.894094 11.609023 -13.162708 -2.3984509 1.6004199 -11.746543 0.650292 4.209564 -3.4502883 -20.94008 7.5448723 -2.5583777 2.0622325 5.737178 6.954719 3.280253 -8.846128 -5.174586 4.2020035 -1.3016322 -8.091113 7.896087 -1.901861 10.5741415 8.841769 -3.29485 -5.2734985 0.43004328 8.259007 4.8579607 -2.9627562 -0.26738137 -1.5855988 8.443729 3.980153 -3.524397 4.8032923 5.4548297 -4.85071 -10.126468 -3.7509105 6.0506363 -4.7141047 -8.917292 4.0194054 1.2032743 2.1110377 5.567527 3.2523258 2.0708938 0.13419266 -4.3191175 2.670139 5.286483 -5.5145545 -0.6936768 0.110257976 1.5839262 -7.8022833 4.239244 3.8268454 -5.6742325 -1.8257428 -0.9001276 -6.2977014 5.431647 0.13429701 -3.1915498 8.289528 -0.59668994 -2.6655588 4.85322 0.96446174 1.2151995 4.70149 0.8509213 -2.2330213 1.7595536 -3.9156625 -5.3121843 0.9608141 -10.120566 -1.3883995 6.299487 -2.8019764 3.654525 -5.7344723 5.718762 8.458107 3.7619197 -3.5660515 -3.0600038 -0.74069166 -0.79580444 -0.9214841 -1.4411886 -6.894101 2.3011215 -4.10278 -3.2259355 -3.471794 2.6028252 2.1546133 3.2907882 -0.15769455 -3.2057135 3.8492987 1.9703925 8.313692 4.565297 1.8066473 -3.8881896 -3.2002153 4.1488957 -9.77095 2.2235138 -5.707213 -0.2880786 -6.644562 -7.417052 1.6405624 -9.926054 3.4604065 3.105838 2.3497736 3.7543728 5.61262 4.127213 -5.1093106 0.4435667 14.124025 7.664221 -2.5801606 3.9569688 9.27679 3.7913265 -2.9210572 -16.699041 -2.8742628 -11.20981 4.8401756 6.996715 -7.646452 -0.22115819 -0.75676477 12.189277 5.788579 3.6708417 2.2888956 11.062482 -0.96337533 0.64222544 -6.3198514 3.6621232 1.1944326 3.198523 2.4114661	Cudratricusxanthone A is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2, 3, 6 and 8, an isoprenyl group at position 1 and a 2-methylbut-3-en-2-yl group at position 5. It is isolated from the root barks of Cudrania tricuspidata and exhibits cytotoxicity towards human cancer cell lines. It has a role as a metabolite, an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an anti-inflammatory agent. It is a member of xanthones and a polyphenol.
10468127	1.7921307 3.364191 -2.5145655 -1.2533075 -4.9208627 -3.1496978 -3.5777237 -1.9964511 2.0718403 3.630326 3.7777033 -3.8685503 -1.0126101 8.610336 1.5060769 -1.2182761 6.67338 -1.3354149 -9.017048 3.1595545 -2.4567397 -7.6390433 -5.7764874 0.66542244 -5.4764867 0.07215925 -0.8468162 8.47224 -0.31610745 -5.151987 1.6278248 -0.7934984 -1.1167235 4.6484256 8.674541 0.6240404 -0.9732561 3.068714 -2.6378164 -1.518089 -1.7873647 2.0088081 5.9191456 -4.326999 -1.3472381 -4.0132985 1.1501082 -0.7057057 -0.46779877 3.8771298 5.061435 -3.1941164 3.0708919 1.1263981 0.39225736 4.9961414 -1.2558186 2.332489 -1.3810918 -0.3880152 2.790642 -4.077215 -2.7693653 8.6322 -2.4672763 -1.4847424 3.3556776 5.5560894 -0.030372798 -1.6547959 -3.0974798 1.7346185 -5.0083585 -1.838045 2.7908068 -1.9755276 -2.7544296 9.018374 3.130436 5.774005 -1.9086175 -0.38969654 0.78963876 6.575947 1.4284464 -3.7967606 2.884332 -5.078548 8.809495 -4.502467 0.46957004 -1.3404559 -2.4309516 -0.22187357 -2.2140694 4.8164907 0.2718767 3.3120134 -2.3830385 -1.1314534 1.1312149 -7.7352157 -5.020766 0.1297688 5.553782 3.4138045 -1.9449089 -4.591746 -3.0582986 3.7530584 -3.9661853 0.61027956 -0.30667108 -2.697027 5.7453957 -3.0301569 -0.29519624 -1.1677923 3.6485093 6.010401 0.72816837 2.2431896 -3.1151834 -0.18711309 5.3990498 -8.24264 7.8888817 2.377657 -2.2708864 4.653855 2.5986118 0.2757448 -7.3097386 2.5940626 8.52919 2.014164 2.3067636 2.3305428 5.668893 7.045131 -2.660613 -0.579347 -1.3630152 2.8163588 1.6398709 -3.4441776 -5.176299 3.2770007 -3.492022 -1.9300944 -1.7400646 -1.5584394 -8.265483 3.3992653 1.8327578 -3.6123185 3.3682303 3.1929488 2.5612328 -4.858855 -2.4091752 2.4056425 -2.5253234 -2.3895 -3.9618015 0.33273056 7.777187 3.6321502 -4.310202 -3.0489802 -0.4952889 5.3264575 0.26196986 0.28708705 -2.9621377 -2.9734545 0.12246385 4.5296016 -1.5216281 2.2524247 -2.6941535 1.3180209 -5.871031 -0.61185646 2.0043302 -0.98168635 -4.7371135 3.776428 1.2052271 1.5234778 3.7360637 3.3922803 1.1667818 -3.5159216 3.047196 -0.78183985 5.995576 -0.41290736 1.6220497 2.438058 1.875282 -0.17290428 1.6969923 6.3732004 1.8980306 2.6608565 2.972161 -2.6656427 1.7973264 1.5884444 1.8267144 -0.022037014 -1.9117262 -4.1160393 2.1317503 2.1534336 1.1497494 0.6011119 -1.0353721 2.3073123 2.0893703 -6.159367 -1.2565856 -0.2674103 -2.2718344 -4.3217025 -0.14153829 -0.57811207 0.9778504 2.2622526 1.6969321 1.8608721 3.8567314 -2.1374402 1.6386062 0.7733079 1.2444028 0.3212639 -1.8959416 -6.7800574 -3.1457431 -1.0108479 -4.8028 1.5038707 -2.0863354 -2.186458 0.4650668 1.7507578 -2.3387775 -5.3966784 3.0592513 1.1679145 -1.0467948 1.7861105 0.7091453 3.3809562 2.8344119 -2.1166425 0.51437587 -0.3880781 -4.6397843 -0.04598497 -4.188919 1.5658319 -3.9131832 -1.3649275 1.6745452 -0.68727386 3.0509224 -0.1992744 0.8814473 -2.7343495 -2.282248 6.0469103 5.086147 -1.0406665 1.0764987 3.5411632 -1.3213481 -3.734736 -8.997601 -2.4955232 -1.7592162 5.069042 1.915291 -4.1643457 -7.7039275 0.48348883 8.102203 2.9157126 1.787663 -0.4756779 9.437758 0.2995399 -3.053242 -8.437996 1.3386523 -2.1546626 0.40439466 4.612803	Nardoperoxide is a sesquiterpenoid that is 1,4,5,6,7,8-hexahydro-4,7-epidioxyazulen-3(2H)-one substituted by a hydroxy group at position 8, methyl groups at positions 1 and 4 and an isopropyl group at position 7 (the (1R,4R,7R,8R stereoisomer). Isolated from Nardostachys chinensis, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is an organic peroxide, a member of azulenes, an enone, a secondary alcohol and a sesquiterpenoid.
13811	-0.20930162 6.0486574 -3.4391136 -9.308715 1.8044908 -10.793815 -1.652849 10.119346 -5.524675 2.690784 4.368175 -18.069847 1.2864424 3.3252463 -2.6720054 -7.2930837 -2.8263657 1.2785234 -15.936734 6.885848 -10.290354 -11.049694 -6.7348814 -13.920753 -3.170538 8.172214 0.7542456 5.3122363 -7.998579 -10.396493 -0.62501496 -3.0471003 5.5958667 8.415513 6.0110292 8.084065 -3.957138 10.375109 0.49682704 10.452412 -5.326897 -3.0269408 -1.3624421 -3.4462774 -13.430755 3.5263739 -0.17695984 2.109145 -5.7170205 6.0119696 6.3390055 2.6132133 -0.03473319 6.494693 4.523185 -1.521634 0.09588757 -2.1526492 0.021826468 -5.407765 -3.808357 -10.705171 7.8112273 13.096116 -4.781889 8.335066 1.9831462 2.9784856 -1.0433128 2.9957001 4.133709 4.7024183 -8.918878 -0.0783768 -6.1322803 -1.554419 -5.0353794 5.925152 2.5479217 11.083635 -8.989102 -5.722597 0.23567677 6.4873533 4.047825 -3.9313054 0.9036946 6.275502 9.97382 -0.5922965 -2.1469133 1.5505497 1.1790735 2.2376053 -0.76017165 2.421718 1.6416019 -2.5789943 -5.7436476 4.3392916 6.2000756 3.8590145 -6.882717 -5.1763577 -4.8221946 -0.4983184 0.93822527 0.6479134 0.29374155 4.2134056 -3.6840806 -1.7519106 -10.928596 -1.5613207 2.4895408 -3.3243809 7.533016 4.69031 6.3172636 13.887608 6.6033025 1.0620476 -12.372128 -1.1229491 3.0627701 -10.644714 12.057428 13.32885 -1.9863726 -0.3288944 15.350912 0.09987442 -7.1301575 4.760837 14.295937 0.24896693 -2.0665944 1.1483496 20.914948 -0.36914876 -5.704299 3.5708942 4.360243 7.330098 16.237764 -17.218298 -8.058096 9.28937 -9.384244 5.1082873 7.6158066 -3.7629704 -13.043186 2.7483654 -2.9664612 5.8363867 13.052218 9.4396515 10.18957 -3.0252342 -8.86922 2.8259177 -3.4382977 -9.73447 5.083442 -8.638128 15.708329 7.116904 -2.5438468 2.583472 0.45199716 7.4185534 4.853278 -0.05203356 -1.5839425 -2.8257117 21.451279 6.846032 -14.521008 -16.364777 9.746366 -5.062523 -12.921367 -3.5465846 13.16378 7.295043 -6.049067 -0.9373201 7.418215 5.854289 13.813487 12.499474 1.8890624 -7.188026 -4.930716 2.8352532 0.26985365 5.380433 4.174418 -5.1292343 -10.484802 -5.2003856 3.0813534 2.93948 0.5172479 -3.5192337 4.9176216 -1.007815 8.771622 4.2464495 0.08461228 5.2806926 2.1155784 -2.4793458 4.712041 0.91668224 -8.932989 1.1337957 11.093404 -3.0245986 -3.8260822 2.7618968 -10.133827 6.59548 -19.772238 0.52982396 -8.069428 0.5356647 -7.253382 5.5974665 0.6718738 9.744436 -7.139943 -7.135986 1.8745658 1.2098764 8.474169 -0.7135545 -1.1111069 -1.1535236 0.9630892 -4.477626 -2.226969 0.103992134 2.518571 -4.7874403 0.7960766 -3.4160442 -5.906428 3.195165 9.241887 6.000817 -1.1679391 5.552551 -4.418143 0.3464762 10.532109 -11.7362795 -0.19158989 -3.6136365 -0.4155053 -10.726732 -2.2767997 0.40827352 4.0766134 1.6588402 9.00481 1.1038296 7.790168 -3.7671485 -6.014246 0.5025705 6.110829 8.865692 10.419223 2.0538466 -2.3468287 -0.038472548 -1.1827523 -5.2035565 -9.351666 -5.9251595 -1.8634778 1.3292589 12.512207 -4.527899 4.2200327 1.110093 8.173818 0.08138591 14.274756 -2.374529 8.1851015 -4.88409 -0.6276076 -11.187468 3.1017745 1.0476619 8.25605 7.46329	Isodesmosine is a pyridinium ion obtained by formal condensation of four molecules of lysine. It has a role as a biomarker. It is a pyridinium ion and a lysine derivative.
168145	7.9051723 15.582392 -3.8327487 -17.396616 -1.2425053 -21.90048 -13.72133 7.0067096 -12.473465 8.166781 12.112318 -18.802805 -1.9651579 -4.1188507 -4.19784 -6.535616 8.449936 1.7675757 -13.090045 12.937242 -14.343137 -2.9160821 -15.784679 -16.788176 -6.0574036 4.2494736 8.030256 16.075363 -9.847642 -12.082948 1.4796416 -0.80883867 0.4020679 12.865648 9.25174 2.0213206 0.6255174 6.6727295 3.1294148 12.4163065 -12.824385 -0.45625383 5.6135645 4.141144 -16.322182 -1.1907705 2.4080832 -2.475802 -7.52534 8.009963 11.396997 3.8982694 -1.0725127 3.74367 4.440921 0.8319684 3.1225154 1.9574004 -8.376934 -4.1194925 4.131798 -7.9949784 8.308558 10.980374 -10.093061 8.693076 3.5317316 5.8243103 0.47656512 4.9742265 1.4496824 11.398376 -14.34883 -0.4214248 -5.011177 -5.687284 -8.277815 7.066548 5.994162 17.530428 -17.486351 -14.093062 -8.021622 18.174438 10.113911 -14.299695 3.3310723 3.960005 20.545153 -5.181404 0.71304476 -2.271355 -7.890522 12.350525 -5.820861 6.0428424 -4.6057787 -5.657876 -10.446267 3.388604 4.602526 -2.966273 -16.082743 -6.7408104 5.9144244 -3.5057743 -7.7618465 -6.94698 -5.5944624 15.890644 -9.927253 -4.9619575 -6.3107944 6.455615 14.252057 -13.821582 3.7829802 8.78692 8.678655 14.307026 2.524705 -1.0115571 -10.734394 0.09674223 11.304187 -17.187557 22.56039 19.608923 2.7461178 7.6274614 18.402184 4.055241 -18.152046 18.990395 16.255547 -3.5114117 0.11909631 -0.1401644 20.213264 4.334737 -2.2475162 -6.02063 10.117191 13.278747 19.070524 -16.692335 -8.701725 19.311768 -13.637004 3.6473165 7.955149 -1.2415951 -5.3033433 0.34877872 -3.0854924 -0.27839231 13.159387 9.153221 14.536323 -7.766375 -21.33999 -3.4307942 -15.969522 -11.585645 -0.5789036 -18.489916 31.026907 8.848603 -9.437618 -4.012092 -11.122416 2.8079312 10.463213 0.8326912 0.7504475 -6.6208954 14.638624 18.690922 -23.066484 -17.366634 14.689057 -0.17816763 -12.63348 5.0412025 13.416372 4.8528924 -3.4835882 -0.2588815 3.4100885 12.546738 22.151842 9.176203 7.919744 -10.122386 -14.130581 3.755226 6.111698 3.7110753 4.9723625 -0.16659111 -1.6152151 -12.154836 3.841636 10.84636 2.5044377 0.87166625 11.683644 8.285498 6.4309206 16.719116 4.9507856 0.9850613 0.27788016 -1.0837122 9.49686 7.581609 -11.279406 -8.736492 1.9034468 1.7298491 9.43394 -3.0157533 -9.648865 -1.5595062 -15.864188 -0.397704 -5.3687067 -1.3138474 -14.9904375 10.248447 -4.775439 0.5106506 -11.210504 -2.9715428 6.545357 11.123637 5.8692694 1.7107115 0.46290743 -1.2740926 5.2531314 -6.7474785 -9.485688 0.59741944 -5.411713 -9.907361 1.7479434 1.1931288 -11.579102 7.088041 20.508417 9.601853 3.3120422 4.8057175 -6.2899733 8.650092 13.944628 -14.2512245 3.8410544 -7.963716 -3.4571521 -10.323237 -6.183149 0.7004051 -1.6071354 -3.3353357 1.291517 8.233421 15.478278 -0.082556665 -7.7379484 0.9886036 5.093935 11.485022 18.337923 -8.30921 -5.769309 -3.2290115 -11.646355 -4.9214377 -14.940313 -6.4974055 -4.8245883 1.481848 10.79802 -7.746548 2.4168112 -2.5285816 8.167358 -5.9872203 17.07181 -6.739319 15.538148 -4.174229 -2.8108587 -18.260027 3.5113916 -2.4906297 7.687958 10.3600025	[des-Phe(8), des-Arg(9)]-bradykinin is a seven-membered oligopeptide comprising Arg, Pro, Pro, Gly, Phe, Ser, and Pro residues joined in sequence by peptide bonds. It is a metabolite of bradykinin lacking the Phe residue at position 8 and the Arg residue at position 9. It has a role as a human metabolite and a rat metabolite. It is a conjugate base of a [des-Phe(8), des-Arg(9)]-bradykinin(1+).
748627	-2.4369109 8.357844 -4.4834847 -5.292577 3.4919224 -6.539021 -10.880977 5.487862 -5.5558167 4.8479176 7.1676073 -7.570052 2.4080367 9.843292 5.132062 -3.623976 1.2231281 1.8180888 -10.241098 4.432404 -6.300531 -0.8039112 -0.07773823 -6.98542 -0.3267902 -0.92887926 -1.5692068 7.416693 -3.1299345 -5.5109653 -0.4224585 1.0025743 4.081937 4.4918666 -0.5467853 5.673316 4.236238 2.1177037 1.7463288 -1.7018206 -1.3867652 4.7334247 2.7193506 -3.7095864 -3.3339698 -4.232602 10.871492 -5.3617716 -0.9863291 3.9558544 7.501201 0.6270865 5.3125215 4.053698 -2.7139192 -1.6995233 -3.4202995 -5.6664515 -7.301269 0.38987604 0.38358507 0.25343287 -0.3211046 1.042241 -2.6596153 1.6348575 -2.474237 0.5176997 -2.8192093 3.7424462 -0.25948954 2.3701377 -3.7421503 0.37095183 -3.2912092 2.051983 -5.4715204 6.7332816 7.6041913 8.106911 3.693375 -3.5411534 3.9999304 -0.84223044 -4.8891993 0.08440795 2.0030866 -3.104967 7.9807873 -3.4106908 -4.5837426 -10.313624 -0.6855576 0.90658206 2.4793537 1.7332346 -0.8605258 0.3492233 -8.064394 0.8147271 -5.853579 -5.308903 -6.130131 -3.6882958 4.8914995 0.8055007 0.17580825 -5.468906 1.5133665 2.694535 -5.2910914 -5.3152213 -6.319045 -5.548477 9.006432 -6.511187 6.497035 3.7072325 1.6546514 8.101967 2.634193 -3.1091585 -7.5252748 -1.8468422 12.357941 -6.0026093 8.644168 6.2517023 0.62158346 1.6264597 6.733689 2.3100533 -9.490414 1.0911778 8.334199 3.7398982 -4.0414786 -8.045334 1.5586624 6.933911 -1.9438406 -1.261203 -0.7652221 5.938147 10.296421 -7.891801 -2.5417256 1.6727223 -10.95452 2.2231262 12.611322 -6.2957835 -15.692265 2.4314501 -2.2975075 -3.1084707 2.700785 -0.08638252 1.1609405 -11.408943 1.5569458 -1.7790397 -7.227883 -3.205082 6.9276576 -4.358745 11.466893 4.017193 -1.8222392 -3.7718635 -1.0110271 -5.8767023 8.952512 -1.8366448 5.23553 -5.678142 3.4195323 -2.249395 -5.21811 0.9970702 9.518565 -0.920234 -3.6208878 -1.8014642 6.348378 0.74811375 -8.315313 4.167424 -3.7597418 -1.1367176 12.922006 -4.4791517 -3.3087847 -4.045499 -5.9023123 -4.0713077 0.87372875 -1.6799576 -0.6378137 -2.8415194 4.2230353 -13.08466 1.193361 3.1162744 -0.6334359 5.305702 -0.09674283 -1.8699106 11.807777 4.20314 -2.2283971 12.395342 5.123351 7.3590155 6.341199 4.6297765 -2.6912103 5.256069 -3.3929472 -4.222854 3.9714558 -16.642076 -9.984548 -5.0739594 -8.9959545 2.2296972 11.271461 -6.551608 4.228125 -4.603303 -1.1849823 11.9036665 3.6955419 -5.673385 -3.1192985 2.5435216 -2.7009866 1.0497563 4.4104366 -0.1521993 1.2292005 -8.170659 -5.6000376 -0.3488745 -1.2841883 -2.8154798 6.853201 0.6322858 -5.710585 2.9818451 1.645817 6.4479647 8.120507 -1.794112 -6.251741 0.9735139 5.405007 -5.4308724 0.109457284 -9.104003 -2.3481061 -1.7425134 -8.771654 8.205437 -9.3240385 -0.004293561 -5.259262 1.488128 0.77829397 7.271118 2.503514 -0.21661311 3.0320287 9.326992 14.858934 -7.986128 6.563105 6.1298614 1.0358084 0.17743653 -6.805096 -10.404527 -3.5123434 10.030129 3.6667788 -3.4864364 5.9434605 -2.4027646 4.1467295 -3.4804907 2.013238 2.4153442 7.10964 -3.757619 2.0208068 -4.487989 1.7972151 3.2186456 -1.0045824 3.3487258	N-(4-methylphenyl)-2-(pyridin-4-yl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and (4-methylphenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, a member of pyridines, a member of toluenes and a substituted aniline.
42608343	2.1774514 6.588825 1.8000486 -6.6173253 -0.81533563 -5.4547787 -4.955997 3.0641384 -6.4738584 4.6660285 7.4124637 -6.9422574 1.7978683 0.5463987 -0.10273384 -2.8049626 0.9729951 4.361281 -11.75991 1.487281 -3.6554313 -3.2426531 -0.60529655 -9.404692 -3.8891861 5.8195434 1.2713567 8.893627 -4.525726 -5.3921967 1.7320082 -4.5306315 -1.9231584 4.7689943 9.959155 5.4894094 -3.2875204 8.980025 -2.4057984 4.4498377 -0.23526372 -7.79876 -1.34617 -1.804556 -8.0456 1.9996929 -1.7111298 3.1372442 -2.0695038 5.425867 5.8886914 3.7620165 5.3279405 3.7603898 2.4013553 -5.387205 0.6401595 0.83027804 0.23615372 -5.3351154 -1.1832083 -9.194936 1.8512748 11.181944 3.3064883 0.9384625 1.8356227 -0.36133558 2.1314595 -4.360801 1.7826447 0.11686793 -4.5791974 2.6710556 -2.275996 2.384495 -2.2168112 6.742641 2.383501 2.2786689 -5.987995 0.16379094 1.8454101 7.549861 1.6813924 -1.3052785 1.9085716 1.2603601 11.070959 -5.6532044 1.8964547 2.236498 5.0785427 -2.3014727 -0.024529174 0.7477858 -0.34110752 1.41932 2.226264 4.7326493 5.2958584 2.8798983 -4.611376 -1.8259965 -4.930967 3.4250076 -0.056932434 3.348904 3.429386 5.248835 -4.7332754 1.4549761 -8.754783 -3.2763677 1.1201625 -0.5350398 -4.935462 4.8813415 5.959037 8.950363 10.2897005 2.6227574 -2.6118436 1.5276798 4.7427783 -13.806478 6.879089 11.221897 -2.8626542 5.6209517 9.51737 -4.95605 -3.2182336 2.4517262 7.3296204 -4.1084337 2.132412 1.1319541 11.656576 0.85643375 -4.477201 1.0919962 2.449386 4.630932 9.268908 -13.547943 -4.1083093 8.8747 -8.056349 0.02219385 0.9916704 -1.2941306 -8.487758 3.437493 -2.8350623 2.6067805 3.0480506 8.808156 12.012842 -2.1308415 -8.124025 3.669088 -2.6949363 -6.069481 7.0822988 0.922851 5.0553045 6.8921804 -2.541889 5.608494 1.3489231 8.499386 -0.7996433 0.44433355 -2.7143817 0.6530818 12.233128 4.4169617 -8.6478615 -9.610182 -0.35491034 1.2336258 -5.5350156 0.23387077 6.8986144 3.7822196 -1.4207166 -1.4294834 5.481356 6.617678 2.1545901 10.965024 -1.2567909 -2.1649628 1.5102973 3.8146052 3.144964 4.077357 4.630883 1.0774251 -1.688095 0.55935127 3.1155448 0.95814675 3.8478818 -4.89797 -0.4012282 -2.6015556 2.3991165 -1.0702116 -2.0596797 1.0069846 4.053724 -7.110247 0.3653591 -1.1000834 -2.0699584 -2.1081407 7.1875954 -3.9926202 -3.0611768 5.717883 -3.2475383 4.7440634 -15.015782 2.7201998 -6.715332 -0.45824093 -4.7674932 6.4916887 1.7054074 2.145082 -2.1392524 -3.545936 2.3513093 -1.6250662 8.368365 -1.3917782 -5.722012 -3.5963168 -2.3487883 -2.6888068 3.1583087 -2.781918 3.484068 4.5961337 -1.8706353 -2.1421092 -3.9073522 8.770429 6.1600895 0.48152667 -0.46102107 3.5681236 3.123792 -4.3158083 6.8185725 -5.0322094 -6.0531425 -2.38886 2.1113782 -4.7072983 -1.9888003 -3.001657 4.732033 1.4409704 4.847922 -3.013078 7.0402718 -3.0359259 -3.724448 -3.0511012 -1.6500636 0.56121457 1.6533473 11.294281 -1.3262565 -1.0894029 6.6533327 -3.6616325 -4.9510493 1.9556446 -2.499674 0.5562623 8.654211 3.9111657 -0.1906193 -1.5140386 6.6856585 6.3601665 5.4246845 1.4411345 5.5309725 -2.7445636 2.5286126 -4.655561 2.4977193 1.3358849 1.8293905 2.503116	Sphinga-4E,14Z-dienine is a sphingoid that is sphingosine having an additional cis-double bond at position 14. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It derives from a sphingosine. It is a conjugate base of a sphinga-4E,14Z-dienine(1+).
70679032	7.955541 21.384892 6.1604676 -9.415923 7.0163536 -28.389246 -7.1614676 17.13034 2.899109 14.762546 21.439854 -16.0035 0.914022 10.011671 8.326511 -11.475212 6.8596363 -0.5230063 -34.155476 14.514775 -22.435123 -20.550035 -18.213526 -19.719818 -16.405544 6.765341 6.2258368 21.137737 -9.597195 -16.9303 -2.5490081 -3.6678228 3.5244036 15.696835 19.303518 9.960901 6.6238036 19.02383 0.75602007 5.72366 -14.468196 1.3226099 -2.5460594 -10.049135 -16.434853 0.8777366 11.694506 -2.583355 -5.2431865 7.8094354 25.663147 -0.22655293 12.889036 10.9728 16.890528 -5.0530224 0.026040941 -3.4843178 -9.457299 -11.269246 4.776016 -10.030523 7.8731747 11.551927 -4.2217956 0.6802166 7.691862 1.8460956 5.238799 1.540798 2.8697617 8.701917 -20.07141 7.144466 -3.6734893 0.03258139 -22.975746 10.100998 9.401637 9.88298 -7.1191325 -13.412747 -1.9269366 6.629517 2.5163875 -3.5745754 10.04209 7.119169 17.450998 -9.296975 -4.496279 -4.280121 6.624415 4.384216 -8.089469 -0.13552988 15.503216 -3.0722256 -0.05579284 2.998043 9.499621 5.938722 -12.850959 -2.8686512 -1.2923789 -2.9290555 0.12446034 -5.693448 9.340599 20.884228 -19.023653 -7.492004 -14.44946 -4.136324 18.72281 -0.97135615 -0.8677445 1.3578529 13.5173435 15.279127 19.866396 -4.9051204 -24.897285 -2.6286957 15.525702 -25.824863 29.66901 18.790049 -2.74467 20.679705 13.508117 -0.12349613 -20.74046 17.867321 26.22577 4.1369467 6.449476 -3.8651 27.147167 17.81734 0.4389766 -5.659824 3.9292855 18.192915 30.326689 -25.875727 -5.0534496 26.019333 -22.835121 2.7230942 17.994028 -0.48511216 -26.400352 1.7491688 -5.6466074 5.002417 17.828375 19.146086 22.225756 -14.18753 -14.240129 3.133858 -18.91074 -12.194583 12.450774 -13.033134 30.141104 14.07938 -19.81347 -3.4367445 5.8643513 13.319309 13.890517 -6.831179 2.5545442 -7.643374 25.057068 9.0098715 -0.76953006 -4.7553 6.1337037 -2.3820124 -11.719647 -4.6674476 12.189537 -0.15325728 -7.36219 -2.9625773 1.3166283 -0.54123366 18.409075 11.873304 3.5622194 -3.4099855 -9.691712 5.046527 7.1315413 -4.100169 -2.9450173 -2.36336 -9.21038 -14.961084 11.655766 18.123095 2.6399677 3.4102252 3.7243207 -4.5623603 17.128979 13.620471 2.0918603 5.8043237 1.9500408 3.2184741 2.128209 11.174242 -5.1369395 6.273747 12.355504 -1.4481761 -0.98480225 -9.753578 -13.656855 6.205227 -18.056711 -9.008395 -1.5677938 0.022619493 1.066668 -3.3315969 0.3574078 17.885147 -4.8354425 -7.9639916 -0.3440296 0.62960654 15.99078 -5.640077 -2.8254888 -6.2318606 7.818528 -1.3203276 -2.8188033 -7.401113 12.85613 -2.067279 2.679588 -5.4768715 -5.1713233 0.16403586 14.783713 11.41864 6.142727 -0.45522794 -4.7940383 7.2166376 7.161796 -20.057281 -4.6241145 -7.7476773 -0.80288494 -11.136334 -5.612987 -2.8007648 2.7680545 -3.4470053 6.4606447 4.994427 9.805091 -5.264593 0.33683914 5.8395467 15.023005 3.968557 24.232937 3.2093453 1.0047607 -9.831905 0.41090676 3.7886713 -1.5039072 -8.481065 -10.417516 3.5424676 13.897704 -9.802738 2.5851169 -8.090168 9.562224 -4.2479177 17.149614 1.2501665 15.5913315 -6.687326 4.531648 -17.911331 -1.6759684 8.4641695 7.3192816 9.934714	(4-coumaroyl)acetyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (4-coumaroyl)acetyl-CoA; major species at pH 7.3. It is a conjugate base of a (4-coumaroyl)acetyl-CoA.
52951514	-1.0932775 3.391237 -1.6136769 -2.4920378 -3.927572 -8.669563 -8.968312 3.2626095 -0.78710604 6.1218805 10.434535 -10.024364 -1.078818 15.144003 9.056756 -3.4144924 10.89757 0.99032545 -16.932077 4.750695 -6.30856 -9.625569 -0.40601578 -6.491594 -2.2196598 0.63291734 -1.5315232 15.237791 -3.8650866 -6.6536446 1.1485097 -1.1081282 4.900818 7.259877 3.2441797 6.4902906 1.4432441 4.9733577 -1.8462313 -2.5852015 -0.8826685 4.259166 2.575956 -13.048266 2.9523635 -5.5680904 9.884577 -5.6581397 1.4065678 7.541488 9.224147 -2.2442985 9.143227 5.028757 0.06573073 6.138848 -4.8417735 -4.682205 -4.4580917 -3.1887183 3.3317323 -6.493689 -3.2658372 6.701246 -0.9321268 -3.6096733 5.427626 2.498476 0.73222953 4.573133 -0.7440814 0.53788733 -4.608172 3.0392644 -0.81741214 -3.0844903 -7.076032 13.041263 9.871817 10.006588 1.279519 -3.712008 1.6995022 3.0208142 2.9707768 -3.5354342 1.6184975 -3.2585762 14.107332 -4.5033154 -2.025979 -8.741898 0.6593136 -1.8480036 4.4555197 5.396116 2.597979 3.461014 -4.253322 0.102303475 -3.0306726 -9.621363 -6.0280766 -3.5027025 5.982675 3.3326797 -1.326625 -6.592996 3.9921403 4.5443664 -7.264904 -3.610124 -7.9412775 -2.823233 8.646587 -3.13361 0.5632037 -0.9025157 3.9833817 9.867892 6.200247 -0.38342804 -4.613063 -0.4965059 10.13118 -13.096703 9.477742 8.79366 -5.346859 7.5032973 5.647832 0.5051101 -9.87913 2.497367 12.758702 6.467095 -2.8274405 -1.5111225 4.162741 9.594396 -8.11354 -3.4174967 -2.0298033 7.0025587 12.961769 -13.422501 -3.439532 1.052857 -8.350635 0.9097214 7.9266257 -6.7986264 -17.870367 5.217942 -3.0265198 1.6721302 5.380982 2.9559085 4.7696233 -9.803594 -3.0104458 1.4262801 -3.9249938 -7.0197434 8.511127 -0.9659499 13.097291 8.346825 -6.879913 -5.0482388 3.086559 7.3478 6.0458913 -2.9418573 2.186687 -4.6561303 6.6561627 5.2641892 -6.9738708 2.0419939 6.3969975 -1.2327713 -10.6653385 -4.414623 4.9263377 -0.70024335 -9.996611 7.8418894 0.7672329 2.4837236 5.7471757 -1.8294082 1.0111678 -1.2279522 -1.3302401 -1.5761514 6.2560477 -2.5897474 -1.5490391 -0.19521657 1.098998 -8.195438 2.658877 4.8662252 -1.4504163 2.7824497 -1.7237607 -3.8376167 6.148249 1.6643178 -1.7864909 8.660611 0.49723232 -2.1655982 6.5129585 2.6706235 -2.1946316 6.7186313 0.21732935 -2.4913633 6.1447406 -11.619054 -8.024889 -4.1654863 -9.245547 -3.3528972 9.008333 -1.3957237 4.552503 -2.7352173 5.184154 14.172393 4.3007464 -5.869576 -2.7360568 -1.058884 -0.13709158 1.1857573 -1.7450428 -8.069897 0.8380976 -4.80099 -5.8240695 -0.24869125 0.5339969 -1.6343776 3.9665744 0.42533463 -7.5719023 0.31409156 2.1670487 9.491719 7.5727654 0.67617273 -5.893179 -0.18531582 4.238161 -5.814274 1.8030727 -7.891814 -1.9636592 -4.242752 -6.4670115 6.0217857 -8.22265 -1.2282218 -1.7251589 -0.86683226 1.6719472 4.0239825 4.809755 -5.393278 -1.3538623 10.706008 16.539965 -3.0555441 2.1441212 7.549779 1.6544464 -1.8199306 -13.797141 -7.2139564 -9.017503 10.295456 8.444382 -5.0554924 -0.32220322 0.525062 12.409446 4.1155734 3.8790998 2.9348845 15.100787 -5.446494 1.7202646 -9.389602 1.9602544 1.6918837 2.8078501 8.374351	Pierreione B is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 3', a 2R,3-dihydroxy-3-methylbutoxyl group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite, a plant metabolite and an antineoplastic agent.
123596	-1.5454793 12.109947 -7.039947 -9.515558 4.292209 -10.689894 -16.2736 9.151435 -6.905943 5.1928167 12.052754 -13.109447 -0.649537 16.636938 6.7261567 -5.7878437 6.413251 1.7634562 -14.288629 9.254543 -12.130168 -0.3084616 -5.960431 -12.682087 -0.0126192495 -2.3666482 -0.85987824 14.846939 -8.679906 -8.053856 0.024351954 0.6677139 4.4612904 9.861989 0.21035996 8.214465 6.6018486 6.0024953 -0.647089 -3.1340473 -5.089812 3.4886591 5.834954 -3.006986 -6.465007 -4.122667 16.0154 -10.552282 -1.4395463 7.280916 10.397261 1.3211695 8.212501 4.9825854 -4.648162 0.21918274 -5.897453 -4.9897146 -10.923312 -1.883117 4.21671 -2.1996102 -0.7407439 4.007749 -6.4348345 3.8390305 -2.374903 0.6638674 -1.4164244 5.8130054 0.4975972 1.2343513 -6.2166 -0.7541217 -5.6540184 0.67339975 -7.5819683 12.294754 14.051139 15.17274 1.3339779 -7.3594427 3.052061 4.7179346 -2.0443099 -4.748671 1.044342 -2.3931532 15.680813 -7.1281066 -7.0815105 -11.194756 -4.534973 2.47368 -0.5971497 4.866214 -0.9098583 -0.5416899 -11.478213 4.125484 -7.1642537 -8.44212 -12.189567 -3.8223512 5.9365373 1.6036289 -1.2036575 -9.260472 -0.014531262 7.2031183 -10.297388 -6.026604 -6.67648 -6.609117 14.321862 -9.359016 7.065367 7.041639 3.3303068 14.156776 4.1831255 -4.3105564 -10.204699 -1.715462 16.809883 -10.829978 17.145308 9.918436 1.4750165 5.3222747 9.87405 1.0843787 -16.765553 8.990043 12.308634 4.1862144 -1.6796285 -9.60362 6.0026035 10.977267 -4.293041 -2.5375195 1.0430821 6.493794 15.737445 -11.359665 -7.911941 8.497223 -14.672422 2.7346246 16.61611 -9.508412 -15.173602 0.85881263 -4.2492085 -3.7289684 4.3242416 1.2375028 4.7941027 -12.316817 -2.30097 -3.317646 -16.262438 -3.6117818 6.602583 -10.489793 19.353004 6.494633 -5.2419834 -7.190863 -1.2554469 -5.6422043 14.66952 -3.0605783 4.9947286 -5.651794 6.164701 3.5170634 -9.756477 0.33090183 12.878926 1.4846377 -5.5703096 -0.26805586 9.949072 1.6201475 -8.525009 7.6301055 -4.094677 2.6262732 19.838848 -4.8239827 0.5351097 -3.4294987 -8.654698 -5.861607 1.189981 -2.0103385 0.7518497 -2.0719044 5.082378 -18.159441 3.4164498 5.6432843 0.34392822 10.156214 2.3526952 -1.9078078 12.6659975 9.762966 -1.9965402 11.919082 4.912434 8.716968 9.80775 4.6693363 -2.0883708 2.031384 -7.4700637 -2.8171766 6.5620704 -19.462227 -16.576775 -7.8234496 -11.042778 0.07634789 11.947401 -7.6739206 3.6285295 -3.8649833 -3.9136481 13.952592 3.4661908 -6.2753105 -1.5309311 5.0382915 -2.256391 2.2946696 2.7261999 0.019259706 2.2827623 -12.208261 -10.4946575 -0.847841 -4.0854335 -4.2458153 10.864875 1.6850979 -10.77617 2.762193 7.273426 11.783923 13.891605 -2.1924758 -12.401007 2.2613266 9.213305 -8.101351 1.3004217 -14.130563 -1.9773006 -3.5951006 -9.849493 9.667761 -12.146397 -2.7276032 -5.8207693 2.958977 2.8175535 10.377775 2.475127 -2.5635889 3.16006 15.674576 22.23409 -13.428904 3.532161 5.768062 -2.3942192 -0.46950608 -15.679323 -11.298439 -7.082907 13.992139 9.7951355 -7.4200754 8.021801 -2.693111 7.5893817 -4.6007347 6.861213 -2.0655591 14.3368225 -8.262055 1.386692 -10.541867 1.5970544 3.479529 0.21623677 6.1751895	Imatinib methanesulfonate is a methanesulfonate (mesylate) salt that is the monomesylate salt of imatinib. Used for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an antineoplastic agent, an apoptosis inducer, a tyrosine kinase inhibitor and an anticoronaviral agent. It contains an imatinib.
46173172	4.95117 8.038971 3.0011318 -6.6006413 1.7190608 -7.2598143 -3.0724225 7.5774155 -3.2355154 4.2421517 7.72345 -7.4723053 -0.041940458 -3.0175142 -1.947792 -5.072021 -1.4015166 5.099996 -10.444529 0.42982957 -7.7116523 -5.196128 -1.792465 -11.47359 -5.034942 6.292101 0.1885171 7.4757175 -6.7376304 -6.3001924 -0.011672825 -5.2231107 -2.0434551 5.9408617 7.6768904 6.0017176 -3.520372 13.883029 -2.6975026 5.988601 -4.6802707 -6.354468 -1.6633011 -4.3897743 -9.779853 1.119909 -0.6967972 2.98238 -1.6878271 5.1395683 9.994377 2.92784 6.559613 5.7133284 6.7498026 -7.0103655 2.111613 -1.8914149 -2.296579 -3.8760085 -0.45383692 -11.242913 2.4157948 12.181718 6.127086 0.9628716 1.2061441 -2.5176828 5.1654625 -1.0701725 -0.24375196 0.06246251 -6.499897 5.613113 -2.7911918 0.66160053 -4.0987606 5.870044 1.8487695 2.447941 -6.280736 -3.622441 -0.068491004 4.682813 1.5420965 -0.9105863 6.4831705 5.905976 12.877032 -5.205948 1.5186507 5.4802465 4.970366 -1.8980176 -1.015915 0.67242455 5.239362 -1.2824081 6.640436 6.5404363 7.083742 4.978786 -5.6034575 -1.8414499 -9.943123 2.6305044 1.3233935 0.009691045 3.9735503 9.576788 -5.491549 2.6836762 -7.837791 -0.7706905 4.1345363 1.0343347 -2.5906246 1.8056048 6.815079 7.4036193 12.641583 2.7381423 -10.964085 -0.94506055 4.37902 -14.310621 8.683537 11.79113 2.016458 7.5789623 10.954917 -5.309374 -5.382068 5.5653133 8.873345 -1.351926 5.9794774 2.8736217 14.237114 0.51003504 -5.8513665 0.13744795 -1.5069412 5.4668818 12.843931 -15.704622 -3.0911388 12.78079 -8.111951 2.3581138 4.959527 1.4044678 -8.613414 0.83140653 -4.3193607 4.7334714 7.825428 12.434919 15.084811 -1.2150351 -10.561331 2.842136 -7.261537 -7.6175103 7.9516397 -1.0632321 8.350431 7.9651003 -7.911073 7.206606 6.1723323 10.3128195 -0.08045673 -0.63421994 -3.2003238 -1.5700358 15.084056 6.250549 -7.8043413 -12.597557 0.4043918 1.9429241 -5.9981294 0.7020671 6.085693 3.6475952 -0.769969 1.2171977 5.591978 8.095254 2.1473658 14.205495 -1.9342095 0.0511837 -2.1659353 0.45649832 2.514388 6.231537 1.7702475 1.0750675 -9.42913 -2.120023 4.785363 6.0974274 2.7831035 -5.3966875 0.74702317 1.3710817 1.8475544 3.747434 -3.816951 -1.8676168 3.9923892 -7.8906016 -1.5323913 -0.5641809 -5.9107175 -0.80074704 11.601808 -2.556217 -4.1895437 4.40247 -5.380598 5.737746 -17.716644 -0.3506176 -4.29144 1.1144218 -6.573427 5.7704573 0.19289635 4.3369637 -4.9849534 -5.251905 1.6289247 -0.24864258 12.971179 -1.2279096 -4.4147997 -0.15620896 0.90385556 -2.1262262 3.6551416 -4.4110584 6.7859035 2.892089 1.4970242 -1.2422922 -1.752064 6.731464 6.004475 -0.681328 -0.5364451 0.68300647 1.0371674 -2.3621278 5.266059 -9.078955 -5.8102245 -3.37773 2.8449016 -5.1916738 0.9423674 -5.243118 6.9822416 -1.274053 -0.5345136 -6.339151 7.494524 -4.516813 -3.763452 -1.6984525 3.255024 0.30062002 4.5156655 12.236779 -3.3376956 -8.305034 6.8765364 -1.8419194 -2.4016657 -3.099643 -4.906707 -2.3612862 9.702854 1.7320054 2.5171378 -2.3525472 5.835844 4.269819 9.921077 2.6618485 7.437066 -2.0096252 4.481881 -7.5526724 2.380191 0.7672152 5.251647 6.74883	1-palmitoyl-sn-glycerol 3-phosphate(2-) is dianion of 1-palmitoyl-sn-glycerol 3-phosphate arising from deprotonation of both OH groups of the phosphate. It is a 1-palmitoylglycerol 3-phosphate(2-) and a 1-acyl-sn-glycerol 3-phosphate(2-). It is a conjugate base of a 1-palmitoyl-sn-glycerol 3-phosphate.
70679002	0.8118353 4.8714213 1.7411454 -6.986308 -1.2600452 -6.478011 -3.2299263 2.8964877 -4.750427 2.886299 6.0519366 -7.856129 -0.38235253 0.35219884 -0.68599164 -1.8377647 -1.8083265 2.4432704 -9.312334 1.1560196 -6.174868 -3.5142965 -2.3267229 -8.970327 -3.2199414 5.283587 1.804374 8.029974 -3.6298904 -4.0453215 2.2990746 -5.301352 -2.854393 4.716466 8.667193 5.040477 -3.460576 7.5665026 -3.2150362 3.821667 -0.80067575 -8.12186 -1.5947617 -1.8254899 -7.697254 0.4702868 -0.8371535 3.257347 -1.1716166 6.827322 6.2216926 2.4806385 4.879471 3.2081347 2.7662303 -4.90651 2.0159593 0.6951702 -0.44172722 -4.2556324 -1.6317682 -8.911687 2.6820054 9.867008 2.226441 0.595886 2.1942267 0.17698029 1.4985236 -3.5445852 0.20013294 1.8040811 -4.4180703 2.263727 -2.791096 1.0491838 -3.1342545 5.456347 1.5734802 3.5561965 -5.4399447 0.30880296 0.77404743 6.2849727 2.1231582 -2.4565916 3.383188 1.849447 10.201936 -3.3368258 1.1039653 1.9261613 3.2459316 -2.1286151 -0.5000409 2.0515556 -1.1041938 2.2390294 0.59787345 4.4611344 4.5424194 2.6852944 -4.135823 -1.8621111 -3.7270496 2.2825468 -1.4040009 3.5275488 2.175416 5.047774 -4.4696503 -0.030692667 -7.136119 -1.7582834 1.8748988 -1.4907672 -3.553895 4.1052604 5.0184407 7.961937 8.772236 4.024086 -4.451769 1.6614023 2.75418 -11.567635 6.7031245 10.270223 -1.8027179 2.9438746 9.202712 -4.082022 -3.9251678 2.1389587 5.0331554 -3.4250715 2.076961 1.4037683 11.470066 -0.6148792 -5.422765 0.4699553 2.093419 5.4915113 8.35553 -12.243381 -3.012602 7.4928484 -6.4353614 0.15479517 0.93316257 -0.9038253 -8.207524 3.3641508 -1.6363845 0.9572735 2.8363328 7.9225497 9.944034 -1.0364184 -6.1605353 3.027177 -2.4587739 -6.5611463 4.862249 0.71197593 5.062076 5.1473846 -2.9694908 5.1371145 0.59920156 8.619367 -1.2200675 -0.6491878 -2.965504 -1.283305 10.486655 5.3172436 -9.181206 -11.288637 0.703817 1.4568895 -4.678064 1.3074961 5.454157 3.0487301 -1.5767097 0.5725179 4.827998 7.886574 3.0411472 10.652252 -2.235305 -2.4638176 0.13349026 2.0551007 1.60373 4.451572 4.5357637 1.5237999 -1.9417183 1.1863439 2.768053 2.5298834 2.9085588 -4.645386 0.37737525 -1.703 1.8601762 -0.23371895 -0.8777278 -1.15943 1.5855578 -5.773821 -1.4378158 -0.027300552 -3.1869318 -0.59070796 6.1671133 -3.3579938 -2.319993 3.9143398 -1.974876 3.3467784 -12.942047 1.4335834 -5.162066 0.9057826 -5.5159035 7.7567296 0.81601846 2.5745404 -3.3167417 -2.8696506 3.8240237 -2.9125187 6.7044125 -0.22822677 -4.489836 -1.3419474 -2.3014953 -1.4964768 2.9508216 -3.1550941 4.4341745 3.7268567 -2.4430907 -1.6888365 -4.638089 6.178072 5.2364845 0.6267375 -0.07403509 3.787559 2.019173 -3.9499092 4.758293 -4.893286 -4.3232956 -0.30427113 1.8446585 -3.4354072 -0.6215481 -2.136635 4.274178 1.951246 4.0585184 -2.8731017 6.646771 -2.6690593 -2.7034638 -3.5029106 -2.396052 0.87852097 3.8967896 8.79123 -0.37888455 -0.87560475 4.3026905 -3.5658371 -4.68077 1.6817778 -2.8754988 0.7171743 8.689146 2.8030674 -2.1379154 0.32799175 6.3951097 5.1215553 5.857762 2.3179083 5.3668885 -4.298149 0.5386093 -6.577556 1.0275387 0.031289816 2.6640768 2.6438375	15-methylhexadecasphing-4-enine(1+) is a cationic sphingoid that is the conjugate acid of 15-methylhexadecasphing-4-enine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecasphing-4-enine.
70788953	0.42309472 1.5989758 -1.3230067 -7.939057 -3.0743332 -5.853234 0.34832966 3.9197624 -3.9677994 2.0216036 2.2495527 -11.560633 0.66410875 0.83344334 -2.3818605 -3.6421134 -2.3571777 -1.5846578 -6.3484206 1.6758989 -8.113984 -4.706784 -3.5658314 -8.620599 -4.428753 2.4490058 2.0354373 9.422966 -4.9024873 -5.591292 0.18543871 -3.7332997 -2.679661 6.5542374 6.8830686 5.7357936 -3.3555572 4.537622 -4.0716195 6.933123 -0.3557831 -3.8803093 -1.0436505 -3.2568164 -9.553285 -0.50959694 -0.027019106 2.8313837 -0.22228852 6.257602 4.6570954 0.9399546 1.5972484 4.2049003 3.7550275 -2.2915304 2.960947 -0.44723117 0.2884151 -3.1146452 -2.7279615 -9.238435 4.731735 10.715766 -1.4519216 3.3691304 4.557869 1.8432459 1.6827784 -0.63022923 0.2161708 4.767173 -7.534666 0.8115524 -3.4114258 -1.867458 -4.024969 4.689142 1.9457146 5.6042356 -5.931455 0.9877988 -1.2371923 6.0295057 2.7690194 -4.857255 2.4176633 2.1376019 11.235915 -1.7798773 -1.2014946 1.350376 1.3817999 0.6775608 -0.7902218 4.898714 -0.89701307 1.4672174 -1.9703776 3.596272 2.3080013 2.220245 -3.7581909 -2.6519861 -3.8457272 1.0265775 -4.8355794 1.6676433 -1.4094461 6.2185616 -3.775657 -3.2530003 -7.922755 0.13133934 -1.0493916 -1.4015623 0.8618841 4.45122 3.085479 8.106698 4.9539247 3.952232 -3.637418 1.5782357 -0.901954 -7.923618 8.5933485 10.280777 -1.7643495 0.27250332 11.287929 -2.9106505 -7.0226192 3.1334574 3.3080566 -2.0806625 -0.863347 3.5644279 13.332355 -2.0735404 -5.623204 0.08856727 -1.3493683 5.11862 5.948851 -13.087938 -3.0644097 3.7705789 -4.1726103 0.91259396 -1.7378113 -2.9787793 -8.819781 5.154229 1.8060453 -2.4744823 3.919567 6.006322 7.1906033 -0.732866 -6.296173 2.2043827 -1.9146179 -7.906663 -0.38271642 -1.958308 5.8091125 5.3426766 -4.3073325 1.2798674 -0.5270878 7.995878 -1.8518858 2.7620068 -3.544491 -5.1246643 8.804894 7.896782 -10.613835 -13.544824 4.482269 -0.002619326 -3.907398 3.026109 5.94978 4.2415094 -2.9052322 3.7756946 3.3965778 8.36757 3.6605382 10.204222 -0.92020833 -5.02304 0.124824695 -1.5177673 2.1474063 4.3692894 2.3103235 0.81046593 -4.100467 1.3093047 3.0739572 5.882307 -0.6517451 -3.8299685 3.0325363 0.22071072 3.7826605 2.0313878 0.02769507 -2.6511385 -1.7842683 -3.8539343 -0.36485687 0.4849704 -3.830297 -0.14762643 6.137555 -1.0848994 -2.6159158 2.5818312 -5.019944 2.8332996 -13.036447 1.4802549 -4.104374 3.9966989 -5.9788756 6.3367496 2.3642833 2.7010555 -5.707526 -4.5394807 5.6666217 -0.6806102 5.6577096 -1.3935958 -1.4711778 -1.365246 -3.6400485 2.8648658 2.4982324 -1.1268559 2.7436397 0.17605504 -1.5087142 -1.837781 -4.6466103 0.48057914 5.413331 0.62349904 -0.36669728 3.3263955 -1.352431 -1.9670347 4.0404882 -1.5820996 -1.4728385 1.9474249 1.4078269 -3.3896928 -1.8434174 0.008767594 3.9822419 3.9409134 3.217604 -1.1757934 4.3225756 -3.7094762 -1.2650615 -4.719858 0.3392473 2.4210513 6.349247 2.6380982 0.8777234 0.7287872 1.1655455 -3.3974543 -7.3742695 1.7870349 -1.2271131 1.7084048 7.001541 0.67279583 -2.7761793 -0.38074648 4.7582946 2.751772 8.223069 2.4238234 5.580858 -6.0818014 -3.2809587 -9.795343 0.50745064 0.41062468 2.29531 3.7975984	3-oxopristanic acid is a 3-oxo monocarboxylic acid comprised of pristanic acid with an oxo group at C-3. It is a long-chain fatty acid, a methyl-branched fatty acid and a 3-oxo fatty acid.
2682	1.8539239 2.257868 2.0098538 -5.2473283 2.2298088 -2.2555716 -1.8207207 4.149609 -4.6019535 2.9188788 3.9401321 -6.8311696 0.2593158 -2.285573 -1.4871484 -3.124856 -1.7875845 3.9048421 -6.1161265 -1.0011927 -4.1742425 -2.5337846 0.28329962 -10.170698 -1.3100464 6.128079 -0.0106694065 5.814139 -4.2940407 -3.6668394 1.2696608 -3.5667927 -0.7759404 3.9500337 5.030944 4.092781 -4.7116547 11.062115 -2.103113 5.1896615 -2.092506 -7.660456 -0.06447575 -1.1831917 -6.9563727 0.0461431 -2.0161045 2.6687186 0.42013305 5.3663974 4.3419766 2.7394848 4.090644 3.8394654 2.686418 -5.9542108 1.6041857 -1.3192447 0.8101447 -2.4674149 -2.100158 -8.0822735 0.95298964 9.3801565 5.667542 -0.048566245 -1.4920527 -1.4626505 1.5779749 -1.8546901 -0.77463645 -2.6952145 -2.7280712 4.742825 -1.3082345 0.10039468 0.5185355 5.089069 0.4955811 -0.14014654 -4.824651 -1.1798514 0.3807984 4.9491806 1.5701634 0.31475863 2.9800448 1.8346211 9.212578 -4.469716 2.1550016 5.376541 4.366391 -1.706211 1.0000365 -1.1689707 0.7569259 0.20672685 4.4993777 6.4606395 3.9436707 4.1309915 -3.7815697 0.2808788 -6.661249 4.7819366 2.2602096 2.4630885 3.060157 6.7566295 -3.6592782 5.153289 -5.4383116 -1.9213883 1.4559475 -1.3428439 -0.9403669 2.9660983 4.3590984 7.493173 8.866897 3.6806016 -6.0825996 -0.2753782 2.3213396 -10.28478 4.7055287 7.0739717 1.2292256 4.317563 8.525104 -5.9178805 -2.9917417 3.2097085 4.8618064 -1.4409908 4.3008904 2.4122508 9.918503 -0.5469835 -6.213313 1.6205914 0.37628725 3.3172393 8.14895 -10.553983 -4.7316194 8.5190115 -6.035878 1.8431603 3.0027103 -0.23953171 -4.348792 2.4836905 -4.7546854 3.2434263 4.56942 7.79891 11.055419 0.03164546 -6.8873844 1.1983298 -4.92535 -5.59637 6.083858 1.7432568 4.326026 7.18789 -3.0559065 5.8640714 3.5298734 6.768152 -1.2187388 0.52557164 -2.2783916 -0.49704713 9.852192 3.8575165 -9.783313 -10.126335 0.19026451 1.0452254 -3.3575583 0.98612016 5.3077135 3.2690322 -0.7414051 0.34004372 3.9589987 6.5082774 1.3915993 9.418904 -2.9946132 0.69036067 -0.4690151 1.6596612 0.11068234 5.2590795 4.2417665 1.6244498 -4.9672537 -1.1159934 2.7896311 3.2488182 1.3794643 -6.350544 0.25776914 -0.0013171583 -0.5872695 0.48289865 -3.511361 -0.77025306 4.211845 -7.460992 -0.11804864 -1.1415029 -5.803308 -0.88000214 6.1862345 -3.4896836 -3.0209873 4.006331 -3.779093 3.788336 -13.46511 1.355231 -3.909605 -0.05312828 -4.580267 5.286331 -0.5107965 1.0721308 -4.0984254 -2.8208187 -0.15404686 0.33241132 8.30414 0.835995 -3.034167 1.6342146 -1.0081171 -3.2136173 2.8840337 -1.7124273 2.8664303 3.422783 2.6916063 -2.191674 -3.1554105 5.5544457 4.3684464 -1.2418219 -0.8552075 1.7341213 1.6167383 -2.7889397 3.9837034 -6.089882 -6.066382 -3.5753875 0.5977045 -4.2626715 -0.80111766 -3.370695 4.6694255 -0.2806642 1.080562 -5.745015 6.027843 -1.739943 -4.1192503 -3.4636314 0.8398113 1.5944732 0.46755347 8.479346 -3.116888 -3.5301244 6.0101056 -3.4741595 -4.0631647 -1.5671043 -2.5125551 -2.4661267 6.8630896 2.5062885 1.3272345 -0.32509255 4.9067082 4.989497 5.6525416 2.1761177 4.368676 0.23604128 2.9423106 -6.0818806 4.495621 -0.45042175 3.2887757 4.3649545	Hexadecan-1-ol is a long chain fatty alcohol that is hexadecane substituted by a hydroxy group at position 1. It has a role as a human metabolite and an algal metabolite. It is a long-chain primary fatty alcohol and a fatty alcohol 16:0.
221110	-4.7534213 6.237756 -6.1739116 -2.7103577 3.0141356 -7.7329946 -7.1007514 3.6119976 -11.5867405 6.019516 8.314922 -9.405082 2.8697362 9.014943 8.691592 -1.9506056 0.40112466 -0.60257035 -12.901003 5.5681186 -6.428674 -3.4470377 1.3840652 -8.385264 2.187581 0.22528882 -2.923376 7.536144 0.78926206 -11.566296 1.0213858 -1.0640367 -0.33287555 5.7800245 2.9987833 4.78084 -0.019382417 5.826263 -0.32791454 -1.1433123 -3.9925907 3.913442 5.2490897 -5.957889 -1.8515245 -1.7352673 9.538425 -6.293691 -0.763733 4.2935643 8.871522 -2.0720572 4.4221935 0.41580272 -2.968667 -0.97638357 -3.0089755 -6.91764 -5.4348183 0.34525102 -6.1274853 2.2374392 0.16975138 4.5902867 -4.2453065 4.5167756 -1.0574119 -3.6263933 -3.7266088 1.2700444 -1.247702 2.7872717 -1.8925697 3.9090257 -2.9848523 -1.2194333 -3.4503536 7.038538 9.103883 7.4651537 2.4652362 -3.5239363 0.9194302 -0.47125354 0.95053744 -1.804137 4.9884596 -1.8492053 7.5112505 -1.4008003 -0.29390877 -8.678734 -2.6715655 0.63650906 1.7734052 2.1082385 -1.4135487 -1.3499633 -5.96548 -1.7859468 -4.273732 -6.821477 -4.867031 -2.3361666 5.29488 3.9270582 -1.3507969 -6.1556535 -0.118691444 0.9884647 -8.557533 -5.253326 -8.52406 -6.1843786 7.969132 -2.9019105 6.10298 4.6098733 -2.9553814 6.2827644 1.5045266 -0.92427546 -4.970501 -0.6167362 9.60363 -9.977636 5.0098643 10.651 0.7165285 1.4350215 8.740835 0.48946238 -12.584674 2.5905592 4.862845 3.8923786 -3.562715 -8.041026 0.58527756 0.31686836 -4.9108033 1.0953003 0.72993755 1.9196919 11.851763 -5.4008546 2.105048 0.13066015 -7.484028 2.2280223 10.862845 -10.212109 -14.838759 5.0254436 -2.581353 -3.8157437 2.2310824 -2.356341 0.14424936 -10.518383 1.6955969 -1.6792947 -6.3515587 -0.9172182 5.788718 -2.6258779 13.705161 8.202968 -2.1968243 -2.036146 0.9986157 -0.9312849 7.6945124 3.959384 5.878302 -5.973447 5.9611673 -1.5040629 -10.983415 1.0298266 9.253201 -0.7356565 -7.773506 -1.6774774 4.561651 -0.18130125 -10.315376 5.2270246 -4.0857153 -0.55339193 9.27726 -2.6200895 -0.04669124 -1.1873728 -4.134952 -4.3904557 5.7167654 0.028934374 -1.5663993 1.9292119 5.0440803 -12.167891 1.992488 0.21149698 5.0379095 0.4569323 1.5369763 -2.6013122 6.7435656 3.2096505 -1.7366819 10.168753 4.8265114 2.6529067 7.109379 3.6708786 -2.8025203 8.437967 -1.5240649 -4.5911927 1.9411957 -12.545138 -8.00528 -4.03816 -8.592537 0.816433 8.051287 -2.0641465 0.006071985 -2.5408587 5.3001223 12.799243 1.2198412 -2.7045956 -2.253207 2.9085617 -7.4882812 -0.5118548 1.1483021 -2.8173838 -0.3255658 -4.3569436 -2.189458 0.5317579 -5.395126 -2.5990028 3.267157 0.5033766 -7.559037 4.018306 2.839469 6.386051 5.4158554 3.3206606 -4.2922873 0.5584972 4.451693 -3.9251077 0.099489905 -7.3642993 -0.86016405 -0.6864583 -6.2086363 4.606893 -7.467524 0.7996084 -1.1442486 1.1667037 2.6976185 8.819457 0.27606553 -3.0720873 -1.1666371 9.268134 13.276134 -8.870765 2.5244513 8.477835 3.1574066 -3.3240201 -11.505792 -10.300249 -4.1995344 11.686876 2.3148062 -2.3069994 7.9646754 -1.8930714 5.736085 1.2495106 1.0183873 1.2889609 7.9927797 -3.8602896 1.1581477 -7.80107 3.8097463 3.2510424 3.238618 2.4966083	4-{bis[4-(dimethylamino)phenyl]methyl}phenol is a tertiary amino compound in which the para positions of the three phenyl rings in triphenylmethane are substituted with two dimethylamino groups and one hydroxy group. It is a member of phenols and a tertiary amino compound. It derives from a hydride of a triphenylmethane.
91826528	4.245063 32.58221 -0.34509283 -51.21193 -5.527765 -57.40224 -20.277853 16.0853 -30.537329 8.985634 31.38962 -47.34971 0.7636136 -13.586028 -8.138738 -25.124031 1.268453 -3.588706 -39.74526 26.721884 -48.611416 -20.429983 -25.012815 -40.327408 -23.090551 11.576275 27.435457 32.98405 -21.330397 -35.57281 7.9380755 -17.834599 -3.3271317 38.163124 22.808474 19.433628 -2.59867 17.059439 2.079016 45.950905 -20.03941 -3.7917862 -5.9165816 -3.3829432 -51.81418 -8.532641 8.459693 7.741823 -15.375821 34.326084 36.00495 16.756285 -0.0563038 21.82172 21.999907 -3.3503854 27.682955 6.788454 -14.018594 -14.768018 1.3428551 -22.541512 34.78452 22.624153 -32.59458 23.665445 25.643307 19.89622 -1.7054639 7.9769955 -2.6004136 38.363598 -46.734627 -6.5186424 -19.031336 -3.1798756 -29.085232 3.0153341 12.9992895 50.6457 -44.11755 -25.741306 -21.483377 44.107685 30.016706 -27.64855 8.574204 18.324131 45.04855 -3.5691304 -6.681041 -5.6469855 -15.789228 28.820335 -10.990134 17.816141 -3.2476995 -1.3306419 -32.348373 13.221379 11.604835 0.7962271 -29.915888 -21.711489 11.87817 -21.606298 -20.398924 -8.756307 -10.923553 43.44397 -31.804926 -33.158012 -33.652824 14.64866 24.690243 -21.967308 16.125227 33.39442 18.160416 37.44779 15.467102 -6.22658 -28.163008 1.6770602 34.60527 -49.455605 65.27465 57.66125 3.8772614 17.394138 63.855324 6.17275 -47.797737 45.937973 39.649357 -12.921197 -13.860088 -7.304444 61.169197 5.7031674 -9.871653 -24.08933 13.555943 36.405067 48.858192 -56.482414 -11.572949 31.52139 -39.83681 -1.6937569 15.210086 -4.636434 -29.324787 13.705597 -5.9849854 -10.225459 34.1827 18.857025 39.27236 -29.218956 -49.098415 -3.968125 -29.561245 -39.690067 10.841936 -43.068344 70.49072 23.037388 -25.702953 -3.0318859 -27.37066 26.084297 18.6692 6.9309974 -2.0318604 -26.331131 51.477657 56.183723 -64.45967 -68.05955 41.291435 -4.42428 -25.125492 22.094429 37.150063 13.231739 -17.539059 13.254782 17.495779 37.114563 52.893726 32.038628 14.056393 -32.71432 -21.4428 0.43060964 21.056273 16.103407 11.298159 -5.3750086 -10.624899 -29.254337 12.1447 29.570572 -4.3709393 -5.10113 35.156116 22.827614 25.653328 33.018143 15.864447 2.889384 6.1687183 0.6081275 20.280304 28.56842 -38.363262 -3.886763 10.438347 5.3660097 15.812568 -1.8241637 -28.308247 2.5098395 -50.608025 4.1154914 -10.125221 4.1600976 -38.66721 29.324879 -4.160637 14.133772 -41.206333 -16.932314 24.341877 22.134142 22.440443 0.12403655 -0.6475456 5.2317114 18.556068 1.3705281 -10.880821 -6.2950454 4.386149 -23.157486 -0.38627487 -2.277471 -32.145275 16.074284 49.028584 22.347088 3.26853 20.541672 -21.909016 13.159788 40.07366 -21.123987 16.004356 -12.773601 2.4784546 -30.14888 -17.116512 8.281242 2.7060208 4.7250514 10.898737 27.563057 41.436203 -13.126732 -11.662287 -2.6147773 10.574726 26.741373 50.00217 -23.147404 -4.469341 4.4442697 -22.463726 -10.947458 -32.262318 -3.1123815 -10.82851 22.247221 37.67202 -5.731207 3.6851847 4.9862876 19.587715 -20.025255 55.03449 -8.231567 33.55287 -26.219637 -14.3652935 -45.76209 3.129877 -0.57498205 19.307903 20.399782	ENPVVHFFKNIVTPRTP is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope. It has a role as an epitope.
122391297	-1.9823885 2.6457462 0.33187908 -3.9548836 3.2139523 -6.166247 -5.008323 3.7427537 -4.291646 2.8893712 5.9832563 -6.464549 3.500569 7.103279 5.9716926 -0.48646313 2.3253872 2.158272 -7.4700203 2.971286 -4.950283 -4.2556686 -1.1445011 -8.350224 1.8435049 1.4440731 0.13528109 7.5188794 -3.9099646 -1.3612658 -0.9238635 -2.7704937 2.8660212 1.5430943 -0.5231336 3.4031637 2.1418765 2.1991467 -0.36424813 -0.1500847 -3.1515322 -1.4961216 2.2459338 -4.2867804 -0.5991497 -2.134053 7.7415924 -2.706392 -0.342622 6.1753306 5.206581 1.413958 2.7660594 2.922576 -1.9018949 -0.1283656 -4.811794 -3.2186422 -2.6194441 0.13980047 -3.6493375 -1.7894402 -1.0327798 1.4001709 1.4925551 0.1719988 -1.3454521 -1.1954484 -1.0906048 3.7293694 1.9429665 0.3427303 -0.35425726 2.158214 -2.3614247 -3.7690315 -3.2220466 5.988676 5.6989136 5.3797145 1.634435 -2.8053854 0.9949811 -1.2411898 -0.7022331 -2.186913 1.2958412 -1.9157062 7.811141 -1.2357397 0.30931166 -5.03956 0.13296393 -0.5269659 1.8900945 1.0739702 0.25549686 0.36994386 -6.2310348 0.30241433 0.8189969 -3.4011898 -6.8353944 -2.9734285 4.4171753 1.4820538 0.036448706 -3.1962514 2.8801467 -0.122802585 -3.6737916 -3.7392116 -3.889043 -0.47549847 6.604074 -4.209969 4.4637885 -1.7088709 1.0800076 5.636265 3.1062179 0.40721044 -5.991325 -1.8706367 7.0312123 -6.8939414 2.8329675 5.9250145 -0.57390577 1.1608889 4.357045 0.6354991 -5.7689047 -0.32791555 6.3531117 4.43123 -2.1506226 -3.7361565 4.9641757 2.9987464 -3.7066994 0.0072510093 0.7939756 4.039357 8.4984865 -8.00587 -0.6791599 1.1358836 -6.7154217 3.1595163 8.154132 -3.724069 -10.881917 0.9688347 -3.477027 2.5949912 5.5690594 1.3039215 0.15455347 -5.0909123 -2.0921042 0.27738786 -1.3594021 -4.184194 7.3007226 -1.6030887 8.8214855 3.3368187 -1.9672595 -3.8459563 -0.42530882 1.0970293 5.3606577 -1.1737981 2.059155 -2.6005661 4.2367992 -0.3864917 -7.5194373 -0.78564763 6.9197416 -2.0047276 -6.9038334 -2.5948322 4.5977073 -0.9582904 -4.2650642 1.7820748 -0.95252204 2.3394246 5.793495 0.52768594 -0.85420644 -0.1283981 -6.1641774 0.37964368 2.6045732 -0.47007924 0.12969632 -1.8382809 -0.23886362 -9.359095 3.2944667 2.6665103 -1.61208 -2.0149546 -0.99768054 -0.3188322 5.24215 2.8727062 -2.2068274 5.8214583 1.8414025 -1.70769 2.6246827 -0.17502981 -4.1763725 2.6169868 0.8310369 -4.5088034 2.9440157 -7.358997 -6.0238442 -0.5363834 -7.444265 -0.13365017 5.443962 -1.0228921 -0.6241864 -3.1937606 1.4795101 7.031988 1.3698311 -1.7603898 -2.255653 -0.3539846 -0.86294425 0.9461049 1.4608507 0.070172906 1.0861669 -3.595007 -1.9747852 -0.24077322 2.21531 -2.435124 1.4173727 -0.35038304 -3.189189 3.781528 1.9323082 6.828453 2.579728 1.4286394 -4.2360644 -2.1668146 2.7870421 -6.896552 -0.13114445 -4.6330714 0.66250896 -3.4429462 -5.0197062 1.3993245 -5.8902864 -0.48068494 0.03570825 1.0343915 2.5064983 4.649275 2.2340612 -1.797059 -0.854407 8.12241 8.620014 -3.614828 3.4679525 4.6235337 1.2072759 0.40475574 -6.004215 -7.9829545 -5.7453785 4.5070877 7.2492347 -3.9277673 3.9532144 0.012152903 6.4815235 1.2075944 2.4205 1.2307659 5.228436 -2.2700446 1.3118068 -3.715603 2.8208408 -2.520356 2.875642 2.458246	Norbelladine(1+) is an organic cation obtained by protonation of the secondary amino group of norbelladine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a norbelladine.
21575482	-8.045503 4.9551644 0.35122958 -4.61203 -1.2256685 -13.944416 -11.272965 -0.25890243 -1.6231595 0.85128534 16.022913 -16.460451 0.43754458 21.958612 11.751804 0.5513605 5.861518 -0.29250646 -22.600859 12.30149 -6.507688 -7.9586983 2.5141306 -10.206719 -0.45069063 -0.07819219 -3.253222 14.563697 -4.240692 -4.10505 3.418311 -4.6442313 6.5073214 7.930379 1.6301622 7.978082 -0.9410288 4.785305 1.5632288 -3.5285566 -2.7018037 3.9907005 -4.7933197 -12.11575 5.748901 -7.9791064 12.853049 -7.787603 4.3050966 12.960272 11.20193 -2.4545212 4.7562556 5.885598 -0.57964003 3.1741207 -7.449963 -3.627867 -6.9207945 -3.8099983 -7.256737 -5.8266635 -3.7799015 7.206928 0.92517865 -5.505415 4.1833706 1.8460661 -0.447599 6.562913 5.0235624 0.64914876 -1.1147643 3.069539 -5.6487174 -4.7306876 -13.420794 19.730711 12.326459 13.367059 -0.9214422 -8.202482 -0.0931834 0.064580314 3.8304389 -3.4650602 -1.5636927 -4.109164 20.991598 -4.977774 -4.476019 -11.833487 0.6584453 -0.30135685 5.814616 4.738031 3.5017347 1.7505063 -5.887603 0.25779453 1.4502645 -11.816743 -12.11471 -6.1504836 5.958747 3.6454444 -0.92012125 -8.356859 4.345251 0.8979755 -7.6968794 -5.2959123 -7.0169744 -0.93252844 13.148257 -5.5388 -0.23557033 -1.0113926 4.1488338 8.525974 8.564929 1.0481582 -8.842345 -3.5113356 13.288351 -13.727163 10.283995 11.426354 -10.230215 2.2593842 4.5561466 2.7808585 -14.319182 2.060246 17.295311 8.270603 -3.57666 -5.1988454 8.050519 10.830228 -8.550504 -3.563227 -3.637104 7.3371663 19.148802 -13.688357 -1.7925043 1.1971993 -8.6307535 2.8063588 12.956168 -3.7611885 -23.953192 5.517089 -4.873544 7.261511 11.247427 2.4280424 3.270123 -13.104095 -7.4650726 -0.051882707 -3.7397072 -5.44023 17.178871 -5.633908 17.864925 9.092502 -4.2056966 -4.6407433 2.3783677 5.0372567 9.378096 -4.71381 3.333368 -2.1061518 10.619566 5.3588943 -8.855621 1.3629565 5.6403346 -2.721053 -13.449975 -4.32877 7.8080516 -3.6423888 -9.099729 6.5990777 2.2821558 4.296536 6.0874457 -1.4087125 1.8404796 -0.65611744 -8.883581 -0.27893072 5.4094877 -4.130025 -1.7074039 -3.4822001 4.429758 -8.83467 5.4907427 5.3111734 1.1112952 -1.0210449 -4.4159575 -2.8356974 6.424603 4.5796638 -2.8031683 8.015283 -0.47058696 0.05523464 5.2943377 3.3664248 -2.7992358 10.593233 0.52566844 -5.3687277 5.5200605 -13.388234 -8.580031 -1.3581653 -12.264835 -3.417107 12.024529 -3.4335606 0.859748 -6.424998 6.6225944 17.136753 2.5068636 -5.8603 -3.596967 -0.92916083 -2.901437 3.1543727 -2.8912842 -3.4813669 0.9425709 -8.802482 -5.512869 -2.1784973 5.7813954 -2.1013439 4.5716805 -2.1746218 -5.5322633 3.2956195 0.496542 10.225678 9.054239 1.2575101 -6.4610066 -2.5715911 3.1935778 -9.388779 1.8690119 -8.177407 -1.5938358 -9.248773 -6.5054936 8.175761 -10.259633 0.07959449 -2.8814933 1.4534556 2.0723298 6.71524 6.5265703 -7.0158834 -1.9143949 14.434537 18.862047 -1.7637577 7.673163 6.921005 5.7715545 -1.5377015 -15.189761 -10.491717 -11.489335 12.429311 13.672146 -6.7049227 6.0257616 0.63246787 12.133607 0.9403658 1.9540308 1.0183412 14.10174 -7.617573 4.573825 -7.893261 -1.1592169 -4.142842 4.144554 8.98578	(-)-(7''S,8''S)-4'',5,7-trihydroxy-3',3'',5'-trimethoxy-4',8''-oxyflavonolignan-7'',9''-diol is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a polyphenol, a primary alcohol and a secondary alcohol.
440223	-1.1498494 2.5443943 0.13329384 -1.6633956 -2.4985316 -3.562621 0.31099224 1.5255101 -2.136516 2.4438925 2.6403253 -2.8559396 0.012525409 0.74448466 -0.19037679 -0.7164945 1.5348966 0.21813667 -5.029463 2.0028715 -2.2729254 -2.5522223 -1.5718604 -2.488457 -1.9352024 0.9533702 1.442658 2.7824528 -0.9370506 -2.146334 -0.6717797 -2.1731396 -0.53570414 2.1471431 3.1675348 3.2619717 -0.5214149 2.799705 0.213048 2.627097 -0.74061984 -1.112312 -0.29248187 -0.75019306 -2.6360493 1.0420403 0.61046946 1.3162305 -1.6012089 3.0141544 2.2693367 1.1589053 1.3380883 1.0336514 1.787501 0.23045921 -0.6302811 0.7550902 -0.24864268 -1.1807468 -0.45396495 -2.256796 1.4143262 2.866537 -2.1232758 1.7519796 2.357153 0.76353014 1.7353139 -1.2079751 1.2182586 2.3097858 -1.6629816 0.0052123964 -1.0838505 -0.38334993 -1.9455788 1.8024863 0.16696732 1.7378604 -2.8198977 -1.4632804 0.2982037 2.112069 1.512558 -1.5481765 0.15572974 1.1690294 2.802261 -0.07378139 0.3517792 0.5030418 0.41050833 1.0149926 -0.5752219 1.2068212 0.117215976 -0.13391829 -1.3315947 -0.642969 1.9104546 0.04200238 -2.4809763 -2.2550187 -1.388273 -0.51654565 -1.7507178 1.5727997 0.63368803 0.5941491 -1.7090511 -1.8155077 -2.8317955 -0.98640734 0.21643892 -0.58227795 -0.62856954 2.407335 1.0821862 2.7434962 1.3423017 1.3416187 -1.7516584 -0.8058213 0.7145428 -2.7132058 3.377026 3.7360625 -1.7472205 0.50937104 2.7441804 0.6727269 -2.7840283 1.6524504 3.027443 -0.18950672 0.0855622 -0.17146236 6.0580916 0.47046736 -1.5187364 0.09145117 0.7021646 3.1570454 4.233748 -4.0920563 -1.0321107 2.680928 -2.0075614 0.63819313 0.5508828 -0.8000432 -4.2786894 0.6006012 0.9169136 0.63823426 3.1323066 2.0846503 3.5781727 -0.7967979 -3.5264444 1.8290967 0.033684056 -2.2134752 0.7677583 -1.465373 3.4788525 1.7872565 -1.6040183 0.83075875 -0.13976377 2.8701053 0.9407133 -0.116115555 -1.2012044 -0.28434154 4.9584136 2.771934 -2.255074 -3.0821908 1.0424002 -1.4387624 -3.15624 1.0736004 2.1155224 0.43398976 -1.0534348 0.10630761 1.7354902 0.87497383 2.7582455 3.2659917 1.3897563 -1.2780021 -0.50298864 1.3251402 2.2616324 1.2908378 0.698149 -0.21110024 -1.9319077 -0.30578175 1.5533988 1.6097039 0.70325667 -0.63728195 0.53162086 -0.04158756 1.7626082 1.0269225 0.75710016 0.94298655 0.95575833 -1.5118976 1.2850652 -0.7442976 -1.2810577 -0.50687075 3.2190194 -1.1809393 -1.0732292 2.4670918 -1.8450323 2.7128494 -3.4881883 0.71006036 -2.0579257 1.8269907 -2.1292627 1.7963722 0.7906172 0.6975801 -1.3493626 -0.73757803 0.83612514 -0.41879746 1.6120503 -1.0580513 -2.4359915 -1.5820717 -0.8832493 -0.32705718 0.30923513 -1.298729 1.3068395 -0.5060967 -1.8265735 -0.37654772 -1.8398874 1.4381626 2.7167916 1.5033727 -0.22622365 1.8012264 0.2814746 -1.9371734 2.4082115 -2.0142221 -0.40846547 0.63126177 -0.05761919 -2.738686 0.25830218 -1.5545264 -0.42035466 0.744484 3.3173933 -0.3843192 2.4255106 -1.6819872 -1.2674485 0.2529235 -0.2872164 1.0124384 2.595697 2.3920944 -0.6461888 -1.1047748 0.5421474 -1.1417397 -3.3490133 0.7465796 -0.68162155 0.36352816 3.060103 -0.8447889 0.0067015756 -0.07002637 2.9395378 1.6623248 2.7617254 -1.4866897 2.4391508 -1.8030677 -0.78119206 -1.7314687 -0.5989413 -0.26166996 2.6645238 1.2911738	2-(hydroxymethyl)-4-oxobutanoic acid is a 4-oxo monocarboxylic acid that is 4-oxobutanoic acid which is substituted by a hydroxymethyl group at position 2. It is a 4-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid and an alpha-CH2-containing aldehyde. It derives from a butyric acid. It is a conjugate acid of a 2-(hydroxymethyl)-4-oxobutanoate.
91853262	-2.9532309 12.824915 7.7056723 -0.077814355 1.3148804 -32.956497 3.1977718 -1.0378191 20.395615 6.4080744 -2.0606475 -9.226907 -16.608387 13.703594 8.677607 -4.6121073 8.789902 -13.166728 -39.85211 18.600468 -8.945193 -22.583794 -17.574253 -7.9368277 -15.516135 4.2845516 2.85746 9.212511 2.8561313 -8.101251 3.4381232 -2.0514936 5.2816577 13.90129 28.704374 -1.335006 -8.477732 15.830916 3.4060657 -0.50035244 -19.464548 4.7942386 -3.7026494 2.2609408 -4.292441 1.2680078 -1.6367114 11.618867 -1.5263753 33.876316 10.633703 -4.9089117 15.782377 0.81076247 23.59048 0.8547554 -6.9118633 14.731759 -6.2765727 -3.309583 6.0612283 -12.41346 0.37545702 8.990693 -8.627399 -1.7989402 5.4701195 7.410328 -2.7255683 -13.478139 1.0775297 7.813518 -12.9081955 7.748234 1.4945025 -10.764748 -25.415743 19.279572 -2.715137 3.0571983 -11.848807 -11.496435 -7.9159884 3.7347426 7.619785 -1.8535135 15.786264 4.4218307 11.525041 -6.152823 -0.72699094 -1.8719753 -1.2946856 2.9150052 -1.3364338 -9.361724 13.024198 6.1188827 0.049436986 -5.7578216 14.708302 -0.8598901 -22.019598 -0.26446068 15.926315 7.7937512 0.096215785 4.6103115 3.3390965 5.423632 -10.873136 10.86432 9.082271 -4.570555 23.84117 -15.662413 -7.9916296 7.004739 17.035807 12.874716 16.178806 5.3934555 -20.285936 -5.726051 8.693701 -31.388212 23.912643 12.150273 -20.479832 12.092566 -0.9688288 5.7257137 -17.210848 24.46628 34.978848 8.226695 9.964873 -5.4195943 22.412794 21.522411 -14.606801 0.8826363 7.75216 5.884947 35.686398 -9.690499 -13.555618 24.937141 -20.49965 4.6024237 16.171013 6.6526213 -15.024206 5.1233716 -0.99641466 11.102664 29.755754 15.903542 30.62675 -6.7613645 -27.957136 2.224455 -12.817649 -0.67912084 9.373082 -3.7660222 46.522453 10.704344 -15.379514 -0.62459683 12.469878 17.683905 13.0342245 -5.2583923 -5.1179867 2.6165621 18.70072 18.064562 -3.9357371 -1.2459052 -18.406136 3.958141 -15.898883 -0.5392798 1.7786124 -6.9686713 7.305754 -14.572891 5.1446257 -2.5169497 10.00444 8.729272 2.9579325 11.7399645 0.8580709 13.237676 2.241787 1.5262411 2.887223 3.4446878 3.3055415 -1.4865925 9.11492 20.938549 9.643395 -1.6904615 -5.5586653 0.96364933 -0.49356198 13.987789 3.7842927 -3.450526 -13.688565 -6.745459 -9.260906 12.679596 -2.9914997 1.334461 8.055071 -11.876142 -4.5766854 -4.3010306 0.79615384 15.649621 -5.801344 -17.049204 -15.667813 3.5241401 9.086021 6.0385585 1.3646519 4.1056604 6.094037 4.363431 -4.9989223 1.218376 19.175863 -0.95399696 -21.941767 -9.612536 -7.0578084 -4.1375575 -1.8006891 -2.140705 14.375237 4.960298 1.883884 -11.522268 -3.614834 -3.3691823 5.0030956 5.1831913 -11.665531 8.9950285 12.766243 14.307691 -0.73162735 -24.485895 -11.813804 6.5848784 -13.009221 -10.223434 5.2553115 -0.6763712 3.159821 -7.409336 12.271295 7.381471 14.716239 -2.0117643 1.7520553 1.833351 0.4583402 0.535655 25.48026 24.437292 -1.2333455 -11.379482 11.2668 9.939504 2.8483267 -6.2735653 2.2248704 -0.6814233 16.214691 -14.380733 -10.248851 -7.7569995 19.86977 6.382077 5.28846 -8.240838 28.012623 -1.452858 7.5964446 -22.294195 -2.9308348 -6.5881705 13.141099 5.9451194	Alpha-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp is a glucotetrose consisting of alpha-D-glucopyranosyl, beta-D-glucopyranosyl, alpha-D-glucopyranosyl and D-glucopyranoseresidues joined in sequence by three (1->4) glycosidic linkages. It derives from a beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp.
130935	-1.8487346 4.2462306 -2.7566369 -4.023076 -0.70853215 -8.307182 -3.5275342 4.043652 -2.0848284 1.6242791 6.766321 -7.5478806 2.7439318 7.8300266 5.7828836 -0.59781754 5.960008 1.2516584 -10.706241 5.077859 -3.4558558 -6.3481083 1.0773665 -7.7561154 1.6951406 -1.8162775 1.6070642 7.965789 -3.5728045 -3.8304093 -1.3390459 -2.8327007 3.8699405 4.8663287 1.2451863 7.0007153 3.6143122 2.8125691 1.0152838 1.7015601 -3.6045232 1.2706461 -0.124784075 -6.118839 -0.25883037 0.36974376 7.6452484 -3.254468 -0.09804526 6.206033 7.0261116 0.59806585 2.8238056 3.893792 -1.2147564 0.854842 -7.5712795 -4.226185 -2.2012334 -0.8311354 -1.4854926 -2.4045968 -0.58530587 1.687877 -3.0721672 1.5228999 1.278422 1.8399873 -0.7989604 3.194001 4.8067594 0.7498808 -2.9677103 -0.0989306 -3.6751826 -4.009801 -7.9478827 6.7522607 8.1533575 8.70824 1.4195955 -5.766438 0.0794317 0.49223387 0.30779374 -2.7390504 -2.0298383 -1.7365065 7.0368705 -1.816755 -2.1536818 -4.0104294 0.24639001 2.3828313 1.129475 1.810797 2.5576658 -0.96968144 -7.4236794 -0.8364213 1.1769241 -6.4974713 -7.6395516 -2.7955065 2.1084347 -0.13862795 -1.6859083 -3.451638 1.9892375 -1.5755401 -2.9272969 -2.7305942 -3.9657214 -1.4215544 4.943953 -3.5661426 3.2866192 1.6034623 0.9245676 7.5991135 3.286349 -1.1327523 -4.435545 -3.0566962 6.813926 -5.82449 6.28458 5.3975673 -3.148307 1.1038446 4.2529683 1.3412554 -9.928101 0.5411484 7.9492884 5.0297937 -2.7846067 -5.3661 6.1649632 7.197059 -2.9216576 -1.4994221 -2.3670375 4.0378513 9.4349165 -8.3381 -2.3150551 1.5441303 -5.770401 1.5127699 7.6479807 -3.389177 -13.448168 1.9821815 -1.5504732 1.5241586 6.8409863 0.57471204 0.6809325 -6.715875 -3.9135559 0.91282195 -0.7286648 -2.8010905 7.116594 -4.3168383 10.512895 4.34427 -3.8632317 -4.657868 -0.5354429 2.0179389 6.847003 -1.5780163 1.1899534 -0.24466452 5.1336308 1.4959066 -3.4763556 1.4917397 6.5411963 -3.7207353 -8.71427 -2.612376 3.0297847 -2.5479903 -7.2863884 2.5558538 -1.3466135 1.5562986 6.6226716 0.40485036 1.7513344 0.24385229 -7.181194 -0.5568541 4.670828 -2.1895018 -0.8922118 -1.8284942 -1.0755095 -7.9758983 1.5434281 3.3658144 -2.046224 0.36831018 1.9157515 -2.403074 6.5854864 3.6128104 -0.86139446 6.854567 1.7951559 -0.87218755 5.205898 -0.9655712 -2.0756361 2.364953 1.6783376 -3.4210196 1.5801127 -2.5552855 -7.6111956 0.31708366 -6.6949296 0.18952373 4.529765 -1.1534681 1.1530607 -4.0889583 4.1142135 8.829539 0.9043347 -2.7540631 -2.5178254 -0.31800753 -2.7647023 -0.2071352 -0.7612305 -2.2714212 0.27883494 -4.1024184 -3.971019 0.019211575 1.4111615 -2.7516472 2.0499136 1.6665113 -2.7930856 3.0814085 3.3892016 7.1732407 2.7586718 0.63388705 -4.463517 -1.808915 3.7259254 -5.3986797 2.4321702 -5.3794584 -0.3110351 -6.6032114 -4.8400965 0.7046661 -7.5929413 0.6737263 1.990876 1.9792019 1.8821774 3.2264247 2.7974029 -1.8437395 1.8093005 10.656054 6.082985 -3.3381667 2.980173 5.5299296 0.915777 -0.6273452 -9.268247 -3.6753106 -3.867748 5.0237365 4.810986 -4.9655056 4.1807766 0.25486195 4.9749 0.43399855 2.2818446 -0.102471754 4.9446735 -1.7608947 0.9920686 -3.824012 3.0726154 -1.6741705 3.949665 3.9915562	TAN-931 is a member of the class of benzoic acids that is benzoic acid substituted by a formyl group at position 3, a hydroxy group at position 5 and a 2,6-dihydroxybenzoyl group at position 4. Isolated from Penicillium purpurogenum, it exhibits antiviral activity. It has a role as an antiviral agent, an EC 1.14.14.14 (aromatase) inhibitor and a Penicillium metabolite. It is a member of benzoic acids, a member of benzaldehydes, a member of resorcinols and a member of benzophenones.
42607891	-0.86704737 8.017299 -1.3558844 -2.2637453 0.6475184 -16.102638 -3.5428784 1.3048346 3.4720635 3.4016006 5.0784435 -8.515549 -2.6793015 13.197794 6.8956466 -0.19076836 8.167698 -1.7823539 -19.299192 8.596102 -4.8032737 -11.5517845 -4.3439817 -7.3859205 -2.5347078 1.4808667 1.7111107 10.84344 -0.7074293 -2.9201567 1.2232071 -1.9932456 6.188411 7.9324436 8.340866 1.6402532 0.42707208 4.5699353 0.1608775 -3.5511453 -6.5580173 3.0155983 0.74695516 -5.174672 0.13352981 -3.897589 7.2391434 -1.814633 1.0138828 13.782061 7.8204203 -0.71571565 7.0218716 2.7659035 3.5907512 3.4409277 -8.613564 -0.302733 -4.0123396 -1.8918303 -0.5763209 -4.337379 -2.544385 3.8992045 -2.4557621 -2.5547523 3.0304124 5.631505 -2.6976142 0.19025393 3.137881 2.0496821 -2.4918735 2.025006 0.3448244 -7.254232 -12.0414505 14.00248 7.270234 6.1087227 -0.62486947 -7.1783295 -1.8377445 -0.2803194 1.6121308 -2.7571225 3.1345494 -3.8260288 11.252554 -5.3185987 -0.16157506 -6.515966 -1.6503241 1.1844914 0.22497529 0.81313115 4.236702 3.3609734 -5.2974515 -2.0544581 3.9239855 -8.803929 -13.409828 -1.763348 10.72934 3.9556615 -1.512128 -1.8327563 3.1164978 -1.3397405 -6.7068744 -0.010544762 0.6745808 -2.7679105 13.665654 -9.191023 -0.06326021 -1.2464273 6.4512725 9.684648 7.2710276 1.387755 -10.050292 -3.9127996 10.180436 -13.692829 10.349879 7.6115985 -8.958196 6.4839873 1.8808641 3.3337877 -11.646313 4.610252 18.924053 7.07843 1.820729 -3.6672716 8.093324 12.663633 -5.442101 -1.1961282 1.435885 6.605056 16.716877 -7.4628067 -5.291131 6.594315 -12.394387 2.4465985 11.650291 -2.2069225 -17.94718 4.466096 -3.241857 3.0672922 13.058508 3.7817154 4.7486997 -10.071806 -9.236317 1.7947853 -3.6542225 -4.1566873 7.391665 -3.2310116 21.952656 6.9742208 -6.156218 -7.011604 0.22166562 5.839292 9.634545 -3.4406984 -0.26902592 -1.1260394 6.457468 4.851801 -3.7451217 5.7855616 -0.111565724 -1.2554854 -13.281983 -3.9691596 3.3579743 -4.099014 -2.2326255 -2.4779952 0.8606913 0.8020463 5.86729 1.4726567 1.4989898 3.0355942 -7.384184 3.0857596 5.7157383 -2.2394376 -0.68770355 0.04535915 3.6529052 -9.830245 4.7803245 8.78577 2.843622 -0.65480745 -2.5297356 -2.6607292 5.6969733 4.918189 0.67392135 5.349454 -3.0037744 -3.9169207 0.63534176 4.5093174 -0.70528734 3.1538036 1.2222639 -6.608787 2.4832065 -10.352869 -4.4863286 3.0433497 -6.4300027 -7.0338225 1.0477916 -2.1620352 2.990181 -2.6591916 6.238955 7.6876884 5.2083035 0.8091284 -5.2928658 -0.5627159 1.063801 1.0687234 -4.1247597 -6.882934 -2.20972 -8.451163 -7.4934816 -0.3439762 5.328588 -0.6637387 1.6564382 -2.7427468 -2.1626189 -0.50810313 3.6767113 9.338359 -1.1526283 4.2392044 0.22480659 3.354812 3.7642138 -12.449583 -3.2066824 -2.4808688 -4.7701445 -6.86116 -3.4761155 3.026225 -7.6234345 -1.3793269 3.5014184 2.2664123 4.4688535 4.69932 3.615478 -2.0273669 0.17726506 9.432442 13.408324 4.2064543 4.5905547 2.5843732 4.139827 1.8539433 -10.512942 -7.6407046 -4.582654 6.1529183 8.98081 -9.729813 -1.2541494 -3.000059 13.087422 3.5250063 0.49806726 -1.9703457 14.5228 -0.87176883 2.6377184 -11.316332 4.1820846 -5.506277 5.275709 6.370826	Isohemiphloin is a C-glycosyl compound that is (S)-naringenin substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a C-glycosyl compound, a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
70679104	5.9801207 10.591095 3.3520038 -15.442853 6.624976 -13.883877 -4.29867 11.704424 -10.865992 7.1369057 14.7707205 -19.08643 2.135615 -0.12460002 -1.8901103 -9.287933 -5.680631 8.66019 -24.287529 1.4705784 -14.366689 -12.17801 -3.2611222 -24.73851 -10.949646 16.620302 2.0798736 20.489872 -12.551936 -13.205821 2.5047722 -11.015325 -4.0258737 12.497642 17.578175 14.709201 -9.36603 28.913258 -7.1267667 14.410822 -5.251847 -17.942604 -4.372991 -5.400208 -23.444468 0.9323503 -0.8991096 4.435094 -1.1706365 11.006552 17.548903 5.6783705 13.909186 8.856197 13.611847 -15.829816 4.374534 -0.8924132 -1.1927835 -10.311423 -3.0256376 -23.796652 7.591601 25.386826 9.898001 3.2616065 2.2423499 -3.145484 6.3035774 -7.350777 -0.6302062 0.3476121 -12.53425 11.969932 -4.0310082 4.039291 -8.406913 11.08714 3.9766622 7.529215 -14.932224 -2.3586357 0.53787017 13.940561 3.6484754 -3.6358724 10.177232 7.4252586 27.614098 -9.801719 1.2604293 10.380847 12.298358 -4.702781 -1.6630613 2.5042186 4.6651053 0.8743563 9.039436 17.238384 12.94379 10.790503 -9.076598 -2.6568463 -17.828108 7.4486628 0.21446994 2.1243975 9.258458 21.593842 -14.827295 5.853735 -20.248768 -3.0452905 7.3331623 1.867624 -5.040162 8.881185 12.668502 20.503223 26.065311 7.805644 -17.008879 2.0832894 8.862288 -37.048878 20.324408 27.766228 0.47153246 14.479293 25.470842 -14.063739 -10.968553 8.995902 14.794486 -5.13863 9.600518 4.4275336 30.51617 -1.5943512 -13.845621 2.3623962 2.2984786 11.706217 25.81978 -32.624798 -7.351934 24.205488 -19.159222 0.92563474 7.5815744 -1.456317 -19.471132 7.1972218 -10.338029 7.7086954 9.708321 23.268255 30.63237 -2.092107 -18.095074 8.667531 -13.269342 -17.117031 17.658457 0.9596236 12.940574 19.050537 -9.46836 14.30438 9.083259 24.575285 -1.7489977 1.6435792 -5.983974 -3.8308384 33.842106 13.344566 -25.219402 -30.5826 3.1520636 4.4831724 -11.7531805 -1.3636383 16.086617 9.9977665 -6.5720015 2.3087223 11.085049 19.587446 9.686744 28.991562 -5.66352 -5.527707 -0.30559012 2.5931814 1.8673627 13.696523 8.98438 2.7625146 -13.672066 -2.570438 7.319341 6.645806 7.515441 -12.632953 1.8975408 -0.71705735 5.0379333 2.5401673 -6.589427 -3.8129919 6.932473 -16.804937 -3.7358408 1.378392 -12.430254 0.9695581 19.886364 -7.5562935 -7.3608823 11.300783 -9.629971 7.087758 -35.902767 0.668693 -12.5888 0.3024032 -11.7122965 17.286844 2.574917 7.137057 -11.654562 -10.2135105 6.0680523 -2.0822933 22.00326 -0.8058677 -11.04325 0.23156683 -2.4492512 -4.131419 8.651299 -8.367436 11.302556 8.033925 1.3792269 -5.124477 -7.603901 15.068233 10.7237835 2.7375665 1.0335953 7.057774 1.5183301 -5.8788605 11.830067 -14.330204 -13.109556 -7.3800516 6.4021955 -11.127864 -2.6632025 -10.220606 15.542411 1.0928069 4.7250915 -11.347453 16.395683 -8.054031 -9.932089 -7.2953734 2.821512 3.0296571 7.613972 22.766993 -5.957305 -8.707029 13.844388 -9.07557 -8.580495 -2.804996 -9.068906 -0.60250294 20.1332 7.283783 3.0133286 -1.0408757 12.835923 9.972621 18.727345 7.001821 13.371655 -6.3584914 7.542376 -16.535664 3.906935 4.2026644 9.453243 10.653372	N-(2-hydroxytetracosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
6323491	1.1445478 6.437128 -5.0450535 -0.71381104 -2.44002 -8.580053 -7.932406 1.4892608 2.6667418 4.5003996 4.769925 -4.762738 -0.98185337 13.795627 5.7518854 0.6705945 8.366369 1.0969718 -14.386226 6.5714397 -5.4907384 -10.026236 -4.5058765 -2.2143264 -1.6751456 0.4385212 -1.8230894 9.560997 0.1795837 -4.268248 -0.058550954 -3.2343895 4.616085 6.8559155 6.271005 2.6378338 1.3987579 4.3375726 -0.9108882 -3.303599 -3.050379 1.7173982 4.6865907 -6.5521307 1.24209 -5.505014 5.423303 -5.400942 0.7210199 7.5938454 7.2471848 -2.567257 8.255236 2.1307678 2.6028159 4.6377993 -6.3515964 -2.209434 -3.8656309 0.018851392 2.9915833 -3.1915283 -3.409245 5.743509 -2.2307327 -1.459762 2.6931355 7.773699 -1.4247483 1.3791602 2.2892852 1.1969423 -3.3624864 0.051818117 1.1212873 -4.6789484 -4.6963654 9.741108 7.413042 8.988851 -2.340841 -3.643876 3.1315525 2.7821076 1.4529532 -5.1473045 2.5609274 -3.6698377 10.398926 -5.37404 -0.29638276 -1.2077299 -0.45660582 0.5705699 -2.7459424 3.4043806 -1.0168505 1.4411057 -4.0739384 -2.473015 1.0900389 -8.423928 -10.22731 -1.6475222 7.6410127 1.8757471 -0.25909376 -4.859839 -1.4330001 -0.27873442 -4.895317 -2.3842008 -0.23633924 -0.8177006 8.944794 -4.228704 1.019129 -1.667085 6.2381563 5.0075374 4.6309824 -1.0475564 -7.566088 -3.6300423 8.525965 -9.753973 9.3588 3.124752 -6.097682 5.826996 4.4652233 2.4027927 -10.323691 2.9449666 14.296662 6.0003743 2.3787296 0.6730853 3.275073 9.763458 -0.8162951 -2.9399004 -1.4523153 4.762541 7.124382 -3.7262945 -3.8187933 4.148845 -7.975056 -0.7210241 6.838956 -3.7312536 -14.25922 2.3721821 -2.9676263 0.55299103 9.202315 1.4566084 -1.3350174 -5.3464637 -4.4735365 1.42014 -5.1946335 -3.5692084 4.465318 -4.002507 12.805706 5.4944777 -6.9323635 -5.345884 -1.3166362 3.362216 6.5643897 -2.3464184 1.5964383 -2.3435514 2.0495458 1.7346202 -0.569282 6.4845304 1.5246844 1.3933829 -8.508706 -4.5505123 3.3728456 -4.180715 -7.642841 3.2513425 1.0385388 1.2365227 6.029511 1.3451152 0.5946315 1.767952 -5.0082335 0.84960103 4.8438435 -3.661632 -0.18585756 0.74586976 1.5094513 -9.983757 2.8170848 6.025786 1.4943774 1.9039364 0.027462408 -5.3915224 4.0523767 1.7829317 -0.46361494 5.7431097 0.38624159 -3.4065976 1.1416268 1.2354915 0.020796694 0.5434557 -1.8547105 -4.6168356 2.561579 -9.288881 -2.6260114 0.83412784 -4.5577564 -5.89723 0.73929465 -5.6327624 2.9352057 -3.9327343 4.92499 5.177129 7.4059114 -2.1365435 -1.9395514 0.9471822 3.2335107 0.24910817 -2.579513 -5.4568505 -2.3759797 -7.7848744 -7.3861938 1.2062559 -0.08600584 -3.2814507 3.2664156 -0.33809453 -4.2359996 -5.506253 5.12894 6.793742 1.08301 2.6758864 0.3539052 1.2402161 6.031488 -6.491175 0.52509254 -2.9384718 -4.1403375 -1.8529389 -6.1376405 1.5657356 -8.590426 -2.5663676 1.7032791 -1.927179 2.0999124 4.9131575 2.5239766 -2.0085146 -0.15523201 7.0580153 8.58119 -2.9799397 4.041206 4.2887397 -0.26937813 -1.7113795 -10.7297 -6.0730524 -2.7711189 7.020357 4.441609 -6.7033024 -3.553055 -0.9425583 6.7534204 1.3906752 -2.4084742 0.03468612 9.778503 -2.1708071 1.5505184 -6.5764976 5.876274 -2.9980078 -0.747107 5.264566	Radicicol is an antifungal macrolactone antibiotic, obtained from Diheterospora chlamydosporia and Chaetomium chiversii that inhibits protein tyrosine kinase and heat shock protein 90 (Hsp90). It has a role as a tyrosine kinase inhibitor, an antifungal agent and a metabolite. It is a macrolide antibiotic, an epoxide, an enone, a cyclic ketone, a member of phenols and a member of monochlorobenzenes.
136948128	1.2845553 6.4341774 -5.255524 -4.512882 -6.0126686 -13.292682 -7.22865 6.173815 6.317674 2.762454 8.003618 -12.630756 -5.384403 17.97776 4.5087447 -3.4253178 13.2378645 -0.14152491 -23.185612 6.514208 -10.164564 -16.535793 -5.9696426 -9.538508 -0.24272293 1.1204772 0.28225178 16.393576 -3.913348 -7.222947 -0.9283088 -5.1834145 8.2122965 9.059746 9.830235 4.827404 -2.273913 5.7909074 -0.78238165 0.27619687 -4.015333 1.1664965 -1.4269465 -12.969026 1.9436431 -2.5203028 9.533995 -5.751142 3.6475947 12.375483 11.659116 -3.071788 8.345151 11.279676 1.1385913 5.2571216 -7.881409 -8.441058 -7.070237 -2.317545 -0.6900262 -3.8830423 -5.2827253 3.7562277 -3.1673346 -1.3485848 8.194177 12.020636 -0.38323724 5.343373 5.429318 -1.4593104 -6.53479 -2.9646459 -2.2434263 -11.151946 -12.561299 18.811214 15.051248 14.605889 -4.821234 -12.956177 -1.6234914 3.942978 4.9304233 -3.6815073 -1.5270057 -2.242042 15.174793 -11.088932 -3.5356221 -3.9879754 -3.2215755 -1.7557263 -3.1238692 5.3156066 3.8237739 0.8144233 -3.1677065 -1.4539723 2.1797683 -16.532915 -17.211855 -3.1011481 10.695128 2.5861497 -0.7324277 -7.242467 0.76490897 0.14733057 -9.146566 -0.89295435 -3.4740055 -0.58002746 15.5093155 -7.499942 1.4974248 -5.094936 11.142458 13.536363 11.03774 -0.7094392 -11.881206 -6.6248293 12.895043 -14.824163 17.169954 9.760437 -9.8021145 6.781179 8.577457 0.626368 -16.683287 6.5944643 25.275492 9.572323 3.8275223 -1.3824272 11.301405 18.926298 -4.8768086 -7.9750333 -7.0476995 13.328459 15.033075 -8.14843 -4.733093 8.4030695 -9.900635 -0.9822147 11.82201 -1.8834537 -28.230429 1.6464758 -7.361477 0.5411253 17.698505 4.4486127 1.9826535 -12.816453 -12.941714 5.1116147 -6.815847 -8.983936 12.323055 -12.201007 21.853956 10.027409 -9.12526 -6.5242553 -0.8442107 8.633579 10.817375 -4.1629634 -1.9068286 -1.57561 6.591107 7.073312 -1.027759 6.0796313 4.6081176 -2.8928738 -17.711529 -5.988514 4.758556 -8.682663 -8.29967 7.831276 3.2025752 4.447198 8.1857815 6.870179 2.938562 4.621086 -12.828539 0.09307861 6.283501 -3.8956664 -3.488427 -1.7079747 -1.1458101 -13.884361 4.1465883 12.754549 -0.49442717 2.145763 0.8786497 -5.140701 6.150134 3.279079 -2.227479 7.451956 0.388299 -1.9481411 6.380367 1.5979142 0.45574424 1.5354242 -3.381414 -3.2772765 2.0069413 -12.096716 -7.685848 2.475718 -11.258678 -7.2528095 8.938519 -7.832613 0.5991496 -10.489658 5.8259125 9.008848 4.7351303 -1.9970794 -4.825055 -0.69788915 4.130793 -1.5915763 0.08458668 -6.428422 0.80283475 -13.957853 -13.059235 0.4877345 7.264596 -4.117569 8.900132 4.060683 -2.204957 -2.7904434 10.399001 9.083884 1.6791623 3.2523134 -4.4664354 -0.025757708 10.619207 -14.64133 3.2088506 -10.0984335 -0.55697477 -10.83126 -7.014183 6.3078976 -12.663629 2.326566 0.60535955 -0.36289078 6.3707757 6.5264626 7.457755 -3.9067574 4.71175 18.89381 15.548963 -0.22001284 8.559504 3.0138493 -1.2332307 -5.028347 -19.57522 -10.720703 -8.226619 7.5623317 10.112971 -13.060253 -1.1665317 -1.6631529 16.55473 3.955521 4.091204 -0.621842 18.150826 -5.6079264 1.9684099 -14.208663 6.100095 -4.4377675 4.308529 9.952574	Actinorhodin(3-) is a dicarboxylic acid anion obtained by deprotonation of the carboxy groups as well as the 10'-hydroxy group of actinorhodin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an actinorhodin.
387316	5.960402 5.998187 -1.1748706 -4.4591045 -2.0250497 -10.374557 -4.4907455 3.107047 1.271129 11.281505 8.41115 -9.435266 -2.7889347 7.9632783 2.9197924 -1.5766542 8.8954315 -4.042413 -13.553706 8.398129 -12.156365 -11.488053 -10.298753 -5.789748 -9.941325 5.485511 5.058017 16.928738 -4.4699707 -8.794265 -0.53974426 1.455281 -2.6119545 11.037171 12.756566 1.882798 -3.1521294 9.175862 -6.9476023 2.3872674 -8.545409 -0.7469673 11.742716 1.7354393 -6.887444 -1.43949 4.4037924 -0.52483904 -3.620017 10.087531 5.8449078 -2.2240021 8.640195 -0.3115718 3.8840582 5.9694853 -0.05089327 8.639912 -1.7803112 -2.914472 7.8559103 -7.90843 -0.4807209 11.587681 -6.2558312 -3.000968 3.7096848 4.913493 3.3099322 -5.0989265 -4.186898 3.443409 -7.837288 1.3852719 3.128444 -8.067031 -5.888343 10.871056 5.55063 6.3099656 -4.453518 -4.668473 -3.3835828 10.141736 3.5433667 -8.653888 4.086053 -2.4066298 15.285189 -4.9592543 5.043957 -0.78092265 -4.240868 4.709557 -2.7276254 5.2068596 2.0949748 -0.7762835 -4.608133 -0.6761011 0.083524555 -5.3339186 -11.776355 1.9130083 6.40318 5.151373 -10.620534 -7.3757124 -5.2590833 11.294388 -15.153033 2.8747845 5.571429 -1.2666405 8.429784 -7.386989 -0.66103625 2.303246 4.6471176 13.107705 7.233896 3.501381 -7.9647593 -4.4581556 8.22056 -13.360765 13.7706785 4.986525 -6.2906985 10.213671 7.401092 0.75209355 -10.569109 5.619615 9.476136 -0.18751068 8.108534 2.5297525 12.623984 8.467227 -8.849933 1.4280931 3.1439977 6.2892 5.9927506 -6.2436504 -9.656391 9.975751 -7.2219405 0.9896938 0.061613515 -3.3299842 -5.019463 1.6862557 3.622147 -2.4170625 10.526529 6.164588 11.19423 -4.036975 -11.49772 0.85745275 -10.648716 -4.142408 -10.016454 -4.3173842 12.362157 4.0030093 -9.560254 -3.1672266 0.011344597 5.8529024 2.5523844 2.2414222 -3.6439788 -2.7011952 6.080191 14.272537 -6.3214326 -1.6241581 -2.0982137 8.483343 -8.653355 2.5542502 7.1367173 3.2825935 0.7196671 -2.611516 4.142417 5.26841 10.390342 11.599891 5.9004855 -5.994734 1.443002 3.6455684 8.602216 3.2967384 3.0617487 3.6777167 2.197082 -1.3072546 9.909442 10.503626 5.114943 5.161478 2.979174 0.8022484 2.7524574 9.044763 0.00091034174 -1.9678279 -7.1283817 -6.4886074 2.469855 4.0881686 -0.19738609 -5.5858064 -1.6065071 -1.4616363 2.9923613 -4.3239 -6.5518584 3.0074313 -1.9042296 -9.652567 -6.9055915 4.5492496 -0.59922576 8.16306 -0.44463605 0.14454636 1.5385392 0.380782 2.3926435 4.191704 8.191881 1.1334007 -2.583553 -8.885731 -5.690139 -1.4005696 -3.9137623 2.2702587 -4.35937 0.5938444 0.97062147 2.3579733 -4.633441 -5.0648184 6.890737 2.5561817 -1.7639549 4.0017757 -1.9706504 7.192849 7.557466 -6.9628687 -1.4266367 2.023011 -4.774419 -1.3783885 -3.7124612 1.2865765 -3.0045056 -4.8195024 4.109126 -1.1027153 8.724833 -0.8005218 -3.0169237 -2.6733997 -2.1646926 7.3070793 13.099176 0.6429579 -2.0812807 -5.265401 0.05596315 -7.9762006 -9.574149 -3.9218907 1.4772474 0.95991635 6.4591665 -10.872878 -10.397603 -2.3137276 14.453466 4.298983 7.4215803 -4.7448034 15.9900255 -0.29951325 -4.545488 -15.220134 1.6847546 -1.7303278 6.2384725 6.4445324	Taurochenodeoxycholic acid is a bile acid taurine conjugate of chenodeoxycholic acid. It has a role as a mouse metabolite and a human metabolite. It derives from a chenodeoxycholic acid. It is a conjugate acid of a taurochenodeoxycholate.
19980657	-3.6463861 4.288263 -6.2280173 -0.7767129 1.6987364 -11.597849 -8.220376 1.5109901 -4.8518014 5.447185 7.6771183 -8.772241 -1.2526382 6.6813693 7.699359 -2.4767556 1.7348154 -1.2226939 -13.89956 5.6929984 -7.5211554 -1.2592211 2.2933295 -4.652244 1.0945472 -3.8849459 -1.8073038 5.116256 -6.486043 -5.5716734 -5.260171 0.7774482 0.8302007 5.4417486 -2.7248347 6.2225976 -0.18571787 4.068896 0.42278773 -0.88552254 -3.6673763 2.438636 1.3313291 0.8234136 -5.033122 -2.3882756 9.863022 -6.4982705 -4.9220047 6.734485 5.500287 4.008218 5.1911416 3.5954132 -1.4884032 2.8774903 -9.167427 -1.146025 -6.4532146 -1.9738557 5.1087527 -0.5937915 0.30465895 -0.4391972 -5.240545 3.1762092 0.10045649 2.5733984 -1.5363526 3.7975717 3.3345022 -0.4792618 -1.799298 1.72721 -2.434438 -4.188435 -6.4969935 6.7532716 9.817171 11.5621 4.799344 -6.051555 -1.5206556 4.1097665 -3.8423345 -2.1333473 -1.6294879 0.05935666 7.6934023 -0.47217053 0.30755928 -6.732464 -5.163105 2.606079 1.8974537 2.472086 5.86728 -4.4411526 -6.2688646 2.8585687 -7.7503247 -0.538166 -7.9391065 0.09869671 5.8095474 -0.61097306 -0.97022647 -5.2798758 3.0690029 1.2059897 -11.39674 -0.612689 -2.4956915 -4.83307 5.6177387 -1.7968447 5.1417933 2.953989 -2.9039521 9.28886 3.3645298 -2.3750472 -6.29449 -7.515778 9.844512 -2.5845823 5.691056 3.5232491 1.4276177 4.064218 5.060157 -1.4730833 -3.882896 4.2828636 2.3288605 -0.7610968 0.6041118 -10.009079 0.03941825 4.6389318 -6.5265007 -1.5286376 0.53547597 0.3964712 14.640415 -2.2760928 -5.389746 3.5029273 -5.7640753 -0.36994827 12.011564 -10.013692 -4.675321 -1.8269733 -1.9546744 0.99276674 3.5206175 -1.3510118 1.5499794 -3.781014 0.20684066 -0.9917581 -7.4631357 2.5776243 6.3889856 -2.6427338 10.684065 1.9064494 -4.493585 -6.0365763 3.873483 0.06734057 7.993351 -0.21318257 3.0106616 0.3492613 9.576488 3.0807152 -7.035939 -1.965877 6.10001 5.1430397 -4.804855 -1.9435782 4.021956 4.2406507 -6.263051 3.5757232 -0.22126883 -0.4036991 10.228375 1.4027585 3.4917731 0.18813518 -6.307509 -4.2083545 5.809527 0.62815464 -2.075755 -3.8680155 -1.7933738 -15.769432 5.3699183 4.7822633 3.5907273 3.8170025 0.5294735 -1.1086358 8.874511 6.8690577 -5.4302635 9.549182 0.94683427 4.4970846 5.397476 2.6696305 -1.3450413 2.2917967 -3.402214 -5.239768 -2.0725412 -9.796813 -5.80377 -2.0124013 -5.375645 -2.1561608 7.9788303 -0.76870507 4.8315086 -2.2708907 2.9168324 12.421739 1.4679964 0.5940966 -3.1351106 1.5701275 -2.5032012 0.2651869 -2.1443367 -2.1788142 0.8024187 -7.3549395 -2.8090901 2.1933858 -3.917674 -1.7691096 8.545601 -4.0477576 -3.3103223 3.6869702 -1.2922834 8.498295 5.3685336 -1.1348355 -7.722477 0.57787913 2.7185047 -4.6751933 1.3612005 -4.6979513 1.115733 -4.419465 -2.3650885 3.708623 -6.5182815 -4.2931232 -2.6637137 4.5635586 -0.86579186 7.346436 1.6757832 -3.2971375 0.41033813 13.133175 11.435091 -5.1414557 3.421849 4.1108007 4.4761615 -2.2985506 -9.274825 -9.372265 -5.119598 8.612832 10.443312 -6.931784 10.355509 -1.5616235 6.921476 0.39230648 5.156054 -3.432115 8.413628 -3.148553 1.0965074 -3.1261775 0.49229157 3.3980703 5.730488 4.179536	2,2'-disulfoazobenzene is azobenzene substituted at C-2 of each phenyl group by a sulfo group. It is a member of azobenzenes and an arenesulfonic acid. It is a conjugate acid of a 2,2'-disulfonatoazobenzene.
53239779	-0.60988975 17.994987 -1.9276729 -21.72044 -8.485097 -31.543388 -3.7680547 12.020657 6.166342 24.553858 16.650753 -17.620869 3.7187047 18.339615 16.021841 -19.271593 19.447134 -7.073571 -60.20749 0.17041823 -7.3778105 -32.707672 -24.490805 -27.509115 -22.462463 0.4183313 8.697469 48.45882 -10.895873 -23.756025 -1.395412 -1.6775086 9.445722 16.629251 46.3925 11.38051 -5.478024 25.296432 1.7689778 -1.3190997 0.19292358 -2.5222712 -4.4159417 -19.778921 -26.336277 7.986454 -0.38412213 11.424764 -3.2024593 35.579212 28.691566 -13.754903 33.407375 23.080301 34.583813 -8.270653 -13.329754 4.3901577 -9.784708 -19.77157 17.885265 -24.54779 5.5716596 36.223675 -18.14033 10.005376 12.357124 -3.993097 22.090736 -9.600645 13.215065 16.406858 -45.394444 13.346411 -7.3500085 -4.621049 -39.347805 20.826277 10.379102 -7.658968 -28.940687 -7.722244 -13.364566 14.382888 10.089937 -3.091523 15.639199 -3.6050277 27.070393 -11.533767 -6.343002 8.899874 24.512487 7.098204 -5.2607007 -5.6237726 26.827839 2.3990567 14.513717 -8.539507 22.405214 -1.7744184 -34.473392 -11.705168 -1.5142518 16.289713 -3.6308544 -4.94402 16.690939 20.711077 -21.116083 13.012501 -24.334017 -5.3890524 10.713149 -20.763065 -16.046703 14.428371 27.059782 37.83375 34.45293 8.505635 5.271056 6.9510307 12.728265 -62.734043 44.49624 32.837963 -20.376501 33.61022 15.55472 -0.59914577 -40.12973 36.068695 49.937042 -1.6263754 5.9463234 4.7554646 64.28146 40.482487 -26.404947 -0.50071985 -1.2232757 22.77064 41.068356 -66.18116 -15.5781555 31.019627 -52.39034 7.964053 -2.1685283 4.381273 -51.35959 21.407053 8.7742405 1.90149 38.0988 43.702892 63.72993 -23.030249 -57.430378 12.490758 -20.306974 -22.31613 14.643152 -6.2038307 38.561443 35.63703 -32.48297 5.3766546 22.550411 41.52426 5.86859 7.9696164 -19.70061 -9.405012 46.176304 36.39115 -16.28549 -16.820257 -13.250265 3.1465447 -30.601973 -2.220127 23.835512 3.3571591 -8.329566 -7.449121 4.9748964 4.0370755 9.454989 40.65614 15.704899 -3.5566175 4.671852 12.269934 20.651932 1.835767 6.1509542 14.301978 -4.4919868 -0.98348224 21.010645 31.136946 4.5373545 -5.4839344 3.312861 -8.307636 8.309829 12.885796 -13.095429 5.9952 -8.052441 -27.319891 3.9164002 3.5084524 5.702525 -0.6649948 27.95928 -11.169409 -5.2591815 21.213366 -18.520113 22.514462 -36.971237 2.9021006 -22.184593 10.709098 4.524092 12.351765 3.3792677 10.559149 -9.109994 -14.195805 5.0023885 4.953606 24.2387 -16.498272 -28.4892 -28.758709 -7.412044 9.585097 -0.60604304 -13.652688 6.3097553 11.638186 1.1810318 -9.447432 -10.937544 17.312334 13.131214 1.4751172 -4.7018805 11.495784 12.205623 3.750797 13.561692 -34.072735 -15.189267 -0.9392009 -14.165835 -32.333267 -9.763894 -2.258359 6.2084174 13.092692 19.046825 14.091848 23.616062 -9.929377 -11.473645 -6.235256 14.300987 5.457412 19.608644 35.281322 -5.642938 -8.355016 18.996893 8.194103 -24.786146 19.371626 -15.006364 -3.8858101 26.873028 -15.336971 -9.8113985 -11.56674 40.621346 22.055386 25.983074 -0.49796298 33.2462 2.6362288 3.1271136 -32.63071 0.45230782 7.9168477 16.468815 10.539723	Alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of an alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).
53448615	-2.6267447 3.6339574 -0.7309567 0.011114351 -2.212865 -7.0172167 -9.3788805 -4.0958195 0.22420146 2.4878175 9.729035 -8.388286 0.70975757 17.4331 8.26816 2.2219875 6.629088 1.1721615 -10.561644 9.836499 -1.6367011 -1.1096678 0.5560571 -6.8787856 -2.0586798 1.1514518 -3.3100863 13.9464245 -1.8759832 -0.32990757 5.5533094 -1.7648766 5.12632 6.791564 1.7099264 1.7683846 -0.49745247 3.964552 -0.8432626 -4.911277 -1.708698 3.878366 -0.035583675 -7.5236897 7.928872 -11.283332 7.358191 -9.223566 3.920358 4.623012 6.0192404 -6.9206605 5.5554495 2.7768493 1.3105111 4.1300635 -4.084501 -1.0452108 -4.632371 -1.9171038 -5.4795394 -1.8118364 -7.8196435 8.597905 2.2806053 -7.207143 -0.2780113 0.68266594 0.55628633 3.0666022 1.1756068 1.4921533 -0.73028815 1.3075 -0.06006115 -3.520687 -10.986881 12.959461 9.906551 9.327792 -0.28968048 -3.2091691 -1.6927087 2.1635592 1.9932306 -4.3428664 -4.242287 -8.01925 14.8716345 -4.3194437 -2.527073 -4.4398823 -0.05778359 -0.1369022 2.960428 3.2882507 1.190218 1.7807219 -0.305884 -1.7106135 0.57157123 -11.159971 -8.483277 -2.3999093 4.0379467 5.312311 -1.3367355 -11.697197 1.6836612 4.3937807 -3.9211786 -2.47783 -3.1573062 -1.5313805 9.7539015 -4.5434117 1.4578238 1.485899 3.1915488 3.9316404 6.287226 1.4558964 -1.4578214 0.6186061 10.855369 -12.8380375 9.786453 3.9196277 -6.337262 4.1488633 2.558259 1.1298411 -10.3413315 1.7419974 11.129252 6.948097 0.98547727 0.5927835 2.5786343 9.604864 -7.8621535 -1.1004573 -2.8980381 1.0809319 6.3252316 -7.996933 -3.2206507 -0.7578679 -5.325443 5.9019547 5.038254 -2.9179542 -13.557783 2.7948606 -1.260875 4.577195 6.779334 -1.4850161 3.003615 -7.55997 -8.086361 0.68126804 -4.231748 -2.2569394 6.7507524 -4.1909223 7.809875 7.874613 -3.899606 -3.0496774 1.491118 2.5713892 3.9443946 -1.4247135 2.870859 -2.0190337 1.5435374 7.5007443 -6.0883765 1.6973221 3.5845516 1.7297508 -6.2217197 -4.80741 5.7528305 -4.9203253 -6.827316 3.3812568 0.5564868 4.0291705 0.93440855 -2.0925672 2.6963544 -0.08191797 -4.373915 -0.11314696 3.1357195 -5.113498 2.2734544 1.1864831 7.801057 -4.560652 5.738488 3.5906649 2.4142818 1.7283616 -4.08814 0.78691775 2.641346 5.013785 -3.8849325 4.489172 0.28234667 -3.0543327 4.463137 2.336678 0.34788042 4.047419 -0.90750134 -1.825293 7.859544 -9.295283 -4.8318925 -0.60538757 -5.6764116 -5.705243 6.5011797 -3.040655 0.6915032 -3.6859758 5.233901 10.1104145 2.152989 -4.2593884 -0.32119313 3.606493 -2.4301245 2.4034443 -2.329262 -1.2109298 -0.36067313 -6.495275 -3.0470178 -0.32072353 -1.8356177 -1.2891304 4.803573 0.5423379 -2.1187816 -1.3451096 -2.233875 6.541888 7.812653 0.10670406 -2.5827954 -1.2024212 1.9708686 -7.1084037 1.5645101 -3.652017 -3.437871 -3.9189122 -5.4949923 2.8301854 -9.00165 -1.2987305 -4.011186 0.6499681 0.53162146 5.46794 1.9771876 -7.4361725 0.7667215 11.227926 10.632925 -7.6275797 4.395597 5.2938137 1.422276 -3.2701502 -13.7820635 -7.605074 -10.962729 6.939102 8.08289 -6.2061872 4.983056 -1.2220347 7.878228 -0.21768838 0.14813659 2.006484 11.156886 -3.889548 2.6439126 -4.9277196 -1.262965 -4.29437 2.735079 8.245476	Argemonine(1+) is an organic cation obtained by protonation of the amino function of argemonine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate base of an argemonine.
71668399	7.4167757 12.160107 5.5636177 -13.252925 1.7151077 -10.879229 -7.0785246 11.244063 -9.059719 8.952863 14.679071 -12.727314 4.199046 -4.490161 -2.2830842 -9.110908 0.9245105 12.423819 -18.55566 -0.31616804 -9.421891 -5.9229307 -0.3341658 -21.919859 -7.7978563 12.276731 0.6419486 18.031805 -12.041813 -11.606452 0.49117723 -9.728771 -3.5685465 10.436931 16.99861 11.292831 -6.6989746 24.572844 -3.4663625 11.79036 -4.4820046 -15.367659 -2.633293 -7.4726577 -18.989729 2.4899967 -2.2521923 5.7059693 -3.7406993 9.239785 16.809826 6.722543 12.882072 10.724143 9.968384 -14.28898 1.3185931 -3.147986 -1.8749664 -7.117204 -1.6518619 -19.544552 0.87007225 23.598988 10.688407 2.5921178 1.1473947 -3.4119778 10.901031 -6.0555143 1.0614438 -1.2801533 -11.199235 9.912611 -4.577199 2.2935002 -6.234062 12.596258 4.975488 3.7627068 -11.475082 -3.3927984 0.5803774 12.33499 2.9592576 -0.23093429 7.3872485 7.2970395 23.202457 -12.891457 4.468726 10.440169 12.905188 -3.6415358 -2.0654123 -1.6192411 6.9094906 -1.1163354 11.670999 11.699605 11.153503 8.296714 -10.284672 -2.2457588 -18.71904 7.978115 3.1155546 -0.969719 8.481231 17.626791 -9.746551 7.0411515 -17.077549 -3.3225317 3.0066667 2.4179933 -6.5819798 6.0497775 12.830288 16.246414 24.557486 4.4053693 -10.790921 -0.76581603 10.312691 -31.413454 16.227068 23.527176 1.3889663 15.991445 21.403522 -12.757587 -8.76563 8.890616 15.768187 -4.7306447 9.586121 4.9823885 25.413546 3.0669043 -10.880436 1.3873483 -0.18551147 9.09919 20.888645 -30.093689 -7.257688 21.966488 -16.938297 1.8647752 5.1225133 0.68348753 -16.119617 3.1877143 -7.69407 7.2910686 10.451086 20.902554 29.276756 -3.357562 -21.278557 6.6916633 -10.835858 -13.888084 14.842565 -0.27654412 11.10254 17.845406 -12.636814 13.894266 9.795161 17.12297 -2.1056778 2.407954 -4.9455585 -1.6760522 26.473906 9.259006 -17.676983 -21.269695 1.735092 3.9276574 -9.2079525 1.597132 12.276586 7.806348 -3.639239 1.0780534 10.073112 15.327064 3.1830215 26.646774 -2.7402513 -1.6976866 -1.2798545 2.6815553 6.109496 11.7494135 7.096945 3.7282045 -14.213101 -1.3867458 7.944723 7.6055293 4.8650355 -11.204752 1.9859016 0.27870244 3.2357037 3.4760585 -9.56859 -0.9520556 9.410174 -17.588152 0.41049743 -3.5676475 -8.9627075 -4.4709587 20.052862 -5.413253 -7.639863 12.473671 -11.682277 10.24221 -33.827263 3.8298526 -10.017629 0.30654323 -11.8705225 11.477867 3.1414435 6.0303745 -8.6316805 -10.269383 3.2743683 1.0113639 23.888977 -3.036713 -9.410871 -1.8989289 -1.487462 -3.9322891 5.9274926 -6.4143677 6.627027 6.663734 2.7458928 -2.488388 -5.9392905 16.698965 12.420055 -2.314058 -1.9067456 1.696853 4.4317074 -5.5732813 12.942811 -14.717642 -12.220469 -8.035202 5.317219 -10.317302 -1.136103 -8.527623 11.828208 -0.45311898 1.3565831 -10.436808 14.469867 -7.368862 -9.400749 -5.380123 4.8373694 3.1838734 3.3443618 24.082203 -6.0317173 -10.146711 13.939714 -6.8055124 -8.19095 -0.6302289 -8.587991 -3.846902 16.436129 8.502093 4.132636 -7.1434116 11.8559675 11.04695 16.332474 5.352876 11.523412 -2.1711614 9.053396 -10.630874 7.8559813 1.420594 6.7823334 10.0674515	1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate.
135398623	0.6775401 15.44419 -0.44362524 1.2265433 3.107965 -21.219337 -0.4121657 8.398974 14.451093 4.4670663 4.539692 -10.777008 -6.8923163 16.997663 4.2661457 -2.8897614 6.472077 -3.1814244 -29.614037 12.18837 -11.194924 -15.305032 -14.989815 -4.5378027 -12.510722 1.2435911 -2.1813488 9.620637 0.2774343 -8.929188 2.0184247 1.3925072 5.472956 9.7297325 19.66383 1.992374 0.31585485 8.914208 0.8147571 -5.501399 -8.384183 5.5283465 -4.3789244 -5.776168 -9.353812 -0.41784912 3.668454 2.9622366 1.5445567 10.501251 13.396346 -4.882585 8.439544 5.988999 13.352482 -3.3194442 -3.7854452 -0.76166415 -9.070313 -5.349726 2.730874 -4.820514 5.034486 8.093559 -7.474452 0.6546699 3.5643826 7.179885 2.4246125 -1.9906739 1.6802989 4.3880377 -15.40354 4.0040073 0.24902357 -1.5545561 -15.956509 13.425196 4.1208158 6.0861845 -6.307851 -9.350851 0.7283767 4.7802267 -0.85809606 -1.085331 12.52038 3.491125 9.435958 -9.531576 -3.7459106 -2.7831855 3.3525038 0.5265026 -6.3156557 -0.6808849 10.534709 -0.1651296 3.2895336 -2.4392817 6.8812537 1.0646789 -15.186308 -0.28036138 8.964712 -0.5159512 4.5886555 -0.28811067 2.5375345 10.336535 -11.441367 -0.7372995 -1.6459483 -3.3795776 17.57059 -5.6633415 -1.0424612 0.45507047 14.105046 8.669943 12.486262 -0.33865815 -22.62007 -2.8397975 9.843003 -16.667116 23.414574 8.809561 -7.12711 13.580841 4.987523 4.3666162 -16.344643 15.017976 27.937239 3.5642378 11.109555 -0.42969844 17.008755 18.17212 -0.5816282 -4.623666 1.8212569 9.279429 21.87464 -6.297444 -6.3518877 20.700418 -17.495802 1.0529624 14.06537 3.038634 -23.970266 1.0856904 -3.6665595 4.5786114 20.667547 11.640322 14.811538 -10.06049 -9.970334 1.2456712 -18.874125 -3.0663042 5.6400266 -9.962976 29.809196 8.04057 -10.008812 -4.236677 7.058601 6.971318 12.063718 -6.9601126 -0.2593666 -3.4337873 13.311176 5.6300793 5.81035 5.6915803 -7.57766 -0.19870198 -6.309108 -4.1868105 8.450577 -6.1243505 1.485653 -4.798406 2.3307662 -6.960594 11.998266 5.6332474 3.3111367 0.39561224 -3.722593 6.8541336 1.3074143 -5.694124 -4.1432376 -0.27622366 -1.9757961 -8.026089 8.596423 13.912408 6.925231 5.5940437 0.2051333 -5.5964074 7.3167586 9.583534 5.262367 3.3815863 -3.4324236 5.5715065 -1.9886692 9.527584 2.0442998 6.9163284 4.401634 -4.857154 -4.362776 -16.126045 -4.2212234 5.5637054 -7.2049794 -12.479028 -6.462928 -4.810053 5.3088446 -4.6012135 -0.84247893 6.936508 1.5667163 1.4471093 -4.930993 -0.6181187 13.056345 -2.277291 -4.7675967 -5.7587004 -0.2421295 -7.2325406 -5.9277706 -2.152834 9.196355 -1.2518107 2.1496387 -6.0911827 0.011002004 -4.442281 8.172122 5.170057 0.48011822 5.114801 2.9786804 10.979325 -0.6447303 -17.805439 -5.1487823 1.1958718 -7.234986 -4.4461074 -3.2435455 2.2493186 0.64547336 -3.6762416 5.123551 2.312664 3.9473984 -0.23375937 2.5950773 4.501109 4.8058176 -4.4721384 16.700636 8.55927 2.4411216 -9.474138 2.282028 4.0326004 2.3009596 -8.657097 -3.0331125 1.8779368 7.0696306 -12.427972 -4.1606064 -7.031172 8.250506 -2.1800337 1.2818128 -6.8400946 15.588478 -5.439229 1.8578675 -11.690108 -3.8247705 -0.023890905 1.9516171 5.2857018	GDP-4-dehydro-beta-L-fucose is a GDP-4-dehydro-L-fucose in which the anomeric centre of the fucose portion has beta-configuration. An intermediate formed during the de novo synthesis of GDP-L-fucose. It has a role as a mammalian metabolite.
122391316	5.036434 10.345771 1.3080133 -5.9486904 -3.6079543 -8.334551 -7.027636 0.39001447 -12.258845 9.497166 15.993319 -7.337175 6.2108293 5.443266 4.190286 -4.3848186 7.652909 6.660222 -15.14838 5.6261835 -1.4132719 -2.3637803 -0.20965439 -9.22259 -7.499117 6.0682135 4.512575 15.309602 -6.0134354 -6.9858713 -1.6960256 -5.9780583 -5.1732564 5.329588 16.47975 9.305368 0.70171297 8.005958 0.65418744 5.9852123 2.775908 -8.800146 -1.8772889 -0.969099 -9.057216 3.7500916 0.008054629 1.198087 -3.9619172 3.1449294 9.063137 7.1326804 7.2320013 6.639644 1.965248 -4.8753304 -3.6417074 2.296788 1.4737647 -5.9899125 1.2436926 -9.921867 -2.1033814 12.319017 2.2315364 -0.12337571 3.5611677 0.9963283 6.516044 -13.56905 7.6220326 -1.2162354 -5.6562862 1.0109202 -0.55066514 3.6665938 -6.5430617 10.268929 4.577131 4.2708592 -3.5612023 0.90202093 2.962323 13.331474 2.720679 -1.5988472 -4.3996882 -1.6117278 11.027069 -8.780749 3.4697592 2.5644486 9.779703 -3.0445597 -3.3137214 0.36588413 -1.6730161 0.91906446 -0.010606289 2.8352625 4.640542 -0.18497588 -6.848124 -2.2215035 -7.42035 7.0621247 -2.9639213 1.1254839 5.4521646 8.215185 -6.546935 -0.7486796 -13.75552 -7.0026546 -2.0631757 3.3564448 -10.205907 9.071709 6.603261 10.483871 15.592318 -0.50376874 5.924056 2.0670302 11.859711 -22.011942 11.208397 14.975983 -7.694868 11.769329 10.2282095 -7.860128 -4.983649 2.0484426 9.327869 -6.652141 3.0493844 0.34924376 13.128314 5.6697545 -2.8372028 0.24778326 5.5435314 5.9408503 9.830713 -16.47395 -4.7205973 9.70618 -7.8428893 -2.3477857 -2.1845996 -3.2018967 -12.066652 2.9134657 -0.87914896 1.1180781 -2.0378902 10.286506 15.961239 -3.4547772 -12.269583 8.658665 0.41067535 -5.332978 10.205459 1.2172881 2.8721206 11.8678055 -3.3106134 5.386769 -1.1743087 9.42324 -1.2436409 4.839038 -1.1928409 4.1977396 14.781202 3.5488698 -6.171169 -3.7334971 1.7379793 3.0427806 -7.5950027 -1.3081726 8.089092 3.1193597 -6.7765083 -2.9087029 4.758043 7.298237 3.7975225 11.977192 3.3282952 -4.1055284 4.523763 8.757518 9.87192 3.4635289 7.852327 2.625233 1.8901582 3.2735748 2.3135545 -1.3301479 5.545327 -4.9421453 1.1426406 -8.161497 4.9733095 -4.4371347 -2.8600528 4.4071584 8.457957 -10.657178 5.943194 -4.6798944 2.7628105 -9.249351 6.550594 -4.69031 -3.7608018 11.521389 -6.154207 4.531928 -16.726055 5.6203437 -10.42863 -0.60838574 -4.7486014 6.468417 7.7659864 2.2731733 0.8326183 -6.367181 4.3151603 -1.1615604 9.885937 -5.1818323 -10.672133 -10.79301 -3.9401135 -1.5611836 1.2309577 -3.9911385 -1.1729285 6.190539 -4.3323317 -0.13162045 -4.9550796 12.964501 10.667219 3.546359 -1.595475 2.271519 5.349681 -6.8405204 11.965828 -0.3971791 -11.144382 -6.1490064 6.335647 -6.4913816 -5.016079 -4.3673306 1.9086535 3.4749591 11.574578 -3.5205956 9.629134 -3.3294032 -6.6487236 -1.6157779 0.008308046 2.9327652 -1.9929562 14.692249 -0.15928704 4.213939 8.029096 -6.1744576 -9.117106 9.518102 -4.3665037 3.7084382 8.390101 9.031934 0.7808267 -4.870638 9.172407 8.241655 4.9859004 1.6235943 5.363005 -1.9489923 3.408414 0.33825943 1.0438826 2.4710162 2.5517812 1.4330148	(4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosahexaenoic acid is a docosanoid that is (4Z,7Z,11E,13Z,16Z,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 10. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosahexaenoate.
25245603	6.5884914 11.301225 5.705951 -15.008172 -3.201536 -15.375744 -7.052962 7.812702 -13.129601 9.332839 16.708178 -11.81093 6.02242 -3.1854885 -1.4807726 -11.948959 1.1641612 4.6196365 -16.574509 6.1955156 -12.37292 -11.525514 -7.6675296 -17.456638 -6.8976846 10.049444 11.600323 13.581867 -8.11998 -15.106814 -4.140786 -12.231568 -3.409944 11.969599 15.619815 10.818004 -0.71394056 12.550795 1.4012051 15.925595 -2.7757168 -12.112253 0.42419156 0.78571004 -15.101967 6.594033 -0.35580406 2.715142 -7.9378686 5.9764566 16.234535 6.9128447 8.277186 11.192496 6.4429793 -5.3803387 4.6953845 0.017679378 -0.1644127 -5.520036 0.7466353 -10.690672 3.2009134 12.56022 -1.1431262 4.7395325 6.415977 -0.63446105 5.7921762 -8.364069 8.310587 4.816045 -11.842241 -0.1331123 -9.057799 2.0641797 -9.36343 3.7256668 1.2123948 8.222369 -11.13412 -5.981702 -1.0459434 13.355622 5.734733 -5.2525077 -2.7398856 6.510076 9.761724 -2.0765243 1.9080971 6.122626 5.158693 2.890274 -4.6914577 2.9956925 0.38629088 -1.3809009 -3.9742749 4.10076 7.9061413 3.8129354 -9.311559 -6.589231 -8.501235 2.56317 -4.147625 0.31273714 2.9040172 11.032022 -9.427488 -3.9721549 -15.861125 -2.8858485 1.2826287 -1.1536462 -4.616204 7.9308834 8.783519 13.515031 17.737078 -2.3975544 -1.5363203 -0.60929614 8.38876 -20.945065 16.571678 19.047218 -3.7078717 8.508389 17.134485 -4.686621 -8.941566 7.691541 11.264744 -6.746893 0.98397964 -1.8771088 23.842365 1.9376652 -2.4192214 -1.4505681 7.368236 13.9384 16.578983 -21.476732 -2.9154606 12.721678 -8.915293 -0.69501656 -0.5211871 -0.25821418 -13.992939 2.8243866 0.75674266 -2.3864746 5.917666 11.5825 17.501032 -3.4725018 -20.072098 9.306335 -2.5085423 -12.059602 10.557921 -9.110446 10.407752 12.556632 -9.289649 8.215701 -3.2614198 13.154819 -0.20716833 2.8646884 -1.6802688 -0.2318728 21.375933 10.03518 -10.959883 -17.558247 10.6201105 1.5498388 -11.000199 3.9402883 9.37266 4.616818 -9.114697 0.41372222 6.245056 12.4190855 10.667028 20.000504 0.83925116 -6.8749247 -3.5548375 6.9105053 8.236181 6.6626134 7.775429 -0.932233 -5.854779 0.10772655 4.208882 5.601641 0.7752001 -7.19287 5.259353 -1.7271765 8.218377 1.7435462 -2.1216264 2.4441159 6.7688704 -7.9169083 7.69334 -1.7304338 -8.70752 -8.183203 8.904219 -1.3559918 -1.0820997 13.376297 -8.685076 6.353983 -22.984913 4.1426344 -6.9213996 0.8360692 -11.283143 9.582627 1.8998905 5.263048 -7.805369 -8.040322 8.348974 -1.7903415 11.665931 -5.644008 -6.1418247 -5.1941257 2.9118419 -1.2615765 -0.47462487 -7.686385 4.466625 1.4199843 -3.2092543 0.91293776 -10.090794 11.849502 15.773352 5.4224744 -0.00017553568 6.295104 -0.46393985 -5.596845 16.736649 -6.3651466 -5.8115497 -7.7332077 8.64701 -11.993322 -2.6514246 -4.6360674 3.9481287 6.2174993 11.465924 0.33793578 17.235054 -5.9787374 -6.725804 -0.8143891 7.275191 9.084282 7.6383777 9.361217 1.1754845 2.6335318 1.4558129 -6.3025613 -11.627237 6.708329 -6.662002 1.4866505 15.028914 7.324683 0.73300016 -0.958256 11.539987 5.021351 20.215773 4.529966 8.419245 -5.0626683 0.5676391 -8.652549 1.0801067 3.6918802 10.764665 4.7830215	Leukotriene C4(2-) is the leukotriene anion that is the dianion of leukotriene C4 arising from deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group. It has a role as a human metabolite. It is a peptide anion and a leukotriene anion. It is a conjugate base of a leukotriene C4.
126456464	3.973352 8.2343645 1.5099294 -6.4104505 -2.5658529 -5.683009 -6.385937 2.553648 -8.703721 6.5989833 10.649407 -5.656985 3.9666378 1.6790118 1.0830177 -3.970473 4.008517 5.312242 -11.251882 2.22468 -2.5525084 -2.8208337 -0.2885885 -9.581508 -5.014039 5.9766564 3.0501916 11.351165 -4.8958015 -6.3533983 -0.44883034 -6.3672786 -3.142055 5.2709074 12.31716 6.990411 -0.21628241 8.615889 -1.6553167 6.240354 1.0942748 -8.890907 -0.7625474 -1.1987569 -8.575676 3.2771406 -0.78859234 1.4232763 -3.1740491 3.5431268 8.297527 4.867809 7.2519007 6.2337694 2.3532658 -5.28736 -0.37387365 0.2513072 0.8249129 -4.548339 0.3982897 -9.10876 -0.93165475 10.891115 3.4508452 1.0004638 2.3118942 -0.8835822 4.80264 -9.048647 4.545468 -0.32013142 -5.0961094 1.1291057 -2.4861007 3.2714703 -3.6405704 7.0613656 3.6265883 2.2547593 -4.3186727 -0.4836048 2.7482533 9.377276 1.6621745 -1.3591241 -1.8275517 0.5184994 9.288606 -7.302202 1.7877598 3.2850566 6.8841004 -2.5352416 -1.78635 0.2872339 -0.60846144 0.88006413 1.5284121 3.3200738 4.9126873 0.7640635 -5.112135 -2.4605799 -7.2149644 5.3743825 -1.4140381 1.0022242 4.337627 6.67568 -5.6495624 0.7709324 -11.418489 -4.328797 -0.6613317 1.5899526 -6.806552 6.207756 6.1669583 9.184252 13.712294 0.362999 2.2760098 1.0869663 7.63375 -17.011854 8.372889 12.538708 -4.483649 8.102492 9.867194 -7.178085 -4.0536494 1.5001814 7.2265105 -4.5650687 3.2562664 -0.24097104 11.976498 2.687785 -2.4560366 0.72467345 2.8784094 5.496357 8.166637 -14.672906 -3.4308715 8.662994 -6.9385414 -0.7102337 -1.2688476 -2.1004224 -10.307789 2.3102713 -2.360506 0.7517247 0.5664716 8.405799 12.948275 -2.93117 -10.288089 6.5951514 -0.76025254 -5.933849 8.35438 0.25633544 2.3128662 8.614149 -3.5706544 5.9381223 0.058876425 8.257754 -1.0605233 2.742612 -1.3717661 1.9329607 11.368716 3.3818405 -6.186549 -7.0058603 1.1574898 2.4865043 -5.8144217 0.5989927 7.110895 2.4319851 -4.266314 -1.3822345 4.343738 7.448334 2.8388247 11.428198 0.20947208 -2.2579865 1.772367 5.2249146 6.011992 4.11726 5.3435764 1.5278836 -0.850018 1.8317468 2.3724706 0.40805066 3.2368932 -4.6249495 0.8429364 -4.0787497 3.6308453 -1.9217927 -3.2708352 1.9529356 6.4959607 -8.85948 3.714569 -3.7651927 -0.4314369 -6.882386 5.659746 -3.630307 -3.0157535 8.042818 -5.0055494 4.271154 -15.8606415 4.1560345 -6.7877107 -0.7501068 -5.192557 5.2841883 3.814004 1.6608528 -1.0446911 -4.9702406 3.8967657 -1.337382 9.500278 -3.6220465 -7.137367 -5.548345 -2.2861443 -1.6270307 2.0210028 -3.1501367 1.6808996 4.376818 -2.3815267 0.37839964 -4.813507 10.550547 8.730706 1.5715495 -1.2117249 3.1116226 3.9345496 -5.2817774 9.916723 -2.5231185 -7.8733425 -5.315325 5.3090024 -4.469051 -3.5333781 -4.198335 2.5226605 3.3590724 6.2830944 -3.9205523 8.149969 -2.7787886 -4.4170694 -2.1297345 0.7607221 3.1218746 -0.9090415 11.726326 0.4438423 1.5726391 6.177742 -4.8550725 -6.965226 5.5894613 -3.415801 1.533314 8.178877 7.0409207 0.6019185 -4.22417 6.882891 7.005759 6.030692 2.621457 5.3564997 -2.13921 2.8352222 -2.5119324 2.299097 1.3068515 1.4339033 1.6378434	7-HETE(1-) is a HETE anion that is the conjugate base of 7-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a 7-HETE.
7852	0.53389204 0.86164045 -0.18840492 -0.021615893 1.6789122 -0.5511474 -1.5211372 0.923497 -1.3646828 0.8938832 0.86878777 -1.5900295 -0.2637433 -0.27273223 -1.2040663 -0.09241168 0.029143602 -0.25666654 -2.140013 -0.10300005 -0.9475599 -0.85986924 -0.28981537 -1.3037249 0.2530254 0.3549639 -0.74136883 0.64162755 -0.58193314 -1.4041942 0.46699795 -0.65187967 -0.18829569 1.1144447 0.7233554 0.41773862 -1.0894248 1.2705237 0.14533992 0.9149421 -0.21108508 -0.9011965 -0.30916223 -0.23448367 -1.600798 0.24009214 -0.3749265 0.8852159 0.6132843 1.114422 -0.32350606 0.24860656 0.45961943 0.8348607 -0.44347525 -0.6119354 1.535406 -0.8343807 -0.335479 -1.6451803 -0.79017293 -0.6731328 2.0430534 1.7740926 0.35190165 0.38708818 0.19295372 -0.077011794 -0.20034723 0.6373998 -0.046864793 0.09435347 -1.6219165 0.045561735 -0.36971638 -0.022331022 -0.18410014 1.2333186 0.6419823 0.65596104 -0.9505264 0.035819203 -0.2977528 2.0373592 0.33998418 -0.29662922 0.60553825 0.3314112 2.289155 -0.6190617 -0.08229022 1.0464318 -0.6517175 0.026944071 -0.615175 0.25502586 0.005571656 -0.008700484 1.361309 1.0894518 0.4478833 0.849177 -0.23223281 0.3271957 -0.34756818 0.37509 0.9354904 0.025049582 -0.03279206 1.3091741 -1.1219631 -0.2296018 -1.3282018 -0.6891569 0.4708129 -0.5531948 0.23046194 0.663677 0.8883529 0.74401444 1.1352279 0.4735377 -1.2989049 0.025207903 -0.1447346 -1.43147 1.3175439 1.1824863 0.49354526 1.3172762 1.9777392 -0.59407157 -0.71325904 1.728705 1.1314079 0.09184786 0.07100694 0.67500824 2.3377006 1.0902196 -0.64588565 0.09756507 -0.16908747 0.7344184 1.3580074 -1.6830258 -1.4406487 2.3288558 -1.9860163 0.94605744 0.49767703 0.6933191 -0.73645663 0.6405314 -0.94764477 0.47291744 1.8808652 1.3247763 1.8147628 -0.57399243 -1.3805481 -0.12574363 -1.5402033 -1.1274008 1.0351247 -0.5430223 1.6083134 0.92608017 -0.7194878 0.5992531 0.8968548 1.5965325 0.16564476 0.088149115 -0.13916981 -0.28434426 2.0626504 1.1474184 -1.8516874 -2.2480314 0.31245238 0.18480179 -0.5371504 -0.5212609 2.0516675 0.7623673 0.20517132 -0.31862777 0.5328038 0.6544175 1.0038408 1.6801059 -0.23196185 -0.17090632 -0.445227 0.48074764 -0.14958456 1.0917224 0.6491371 0.025548607 -0.51155937 -0.985519 0.5683871 0.7637561 -0.031209778 0.076458976 -0.34413517 0.26606584 -0.31395638 0.5183125 -0.95552754 0.112315565 0.6305754 -0.9120533 0.15046506 0.579066 -0.66792095 -1.104698 -0.04830855 -0.23627444 -0.39622414 0.4092755 -0.3055691 1.2840647 -2.4131017 -0.4159565 -1.3314469 -0.4652263 -0.7576706 -0.096634716 -0.03254254 0.37025827 -0.7995506 -0.48023582 0.2982332 1.194802 1.7029679 -0.06668919 -0.068282574 -0.0137925595 -0.2925725 0.4342978 1.0030127 0.98890114 0.90883094 -0.39614013 0.7597294 0.06348354 -0.27516073 0.5633044 1.0265716 -0.039317727 -0.42760065 0.29256135 0.5164074 -0.6399372 0.6691737 -1.5823 -0.3144459 -0.591309 0.92848283 -0.48697495 -0.85566854 -0.8467174 1.7449623 0.053197592 0.93637705 -0.41160488 1.3779837 0.26130724 -0.45672387 -0.14441502 0.7534747 -0.20854048 0.63803816 0.5927518 -0.1977975 -0.4812672 0.59363663 0.19959961 -0.34734285 -1.2409263 -0.23285232 -0.21682742 1.8523592 -0.4478548 0.75279146 -0.26109913 0.38973483 0.10855647 1.7422312 0.177055 1.6416211 -0.68847615 0.5151726 -2.224676 -0.039095595 0.49910653 -0.43703032 1.1602407	Propylamine is a member of the class of alkylamines that is propane substituted by an amino group at C-1. It is a conjugate base of a propan-1-aminium.
9927652	-3.522952 2.8299208 -0.89657784 -2.261419 -0.24774005 -6.1066704 -8.348923 -1.211364 -3.7841332 2.675133 8.880451 -7.2308364 4.7934523 8.774638 4.1499395 -2.4013479 4.462369 1.7095971 -13.95641 6.8514624 -1.0417045 0.0058637857 0.44487384 -8.669694 -1.9118363 -1.2186947 -1.0864346 10.321054 -2.9161348 -5.109955 1.2645046 -1.6312116 3.1506944 4.774103 3.3744543 1.7560647 2.02212 2.7708566 3.7529533 -3.4620175 -1.2238789 2.1383233 -0.7427402 -6.7974634 -1.2111648 -6.412243 7.942808 -5.0610776 -0.6759031 2.5480363 9.441498 0.9113475 2.208259 4.628267 -3.0096405 -0.14292157 -3.476949 -4.549794 -3.2099104 -2.8717074 -5.1667747 -1.6909535 -2.7034788 5.6036825 0.020725422 1.3955475 1.2920625 -2.1985822 0.14389679 4.4968567 1.6625289 3.4430296 -2.980512 1.8720675 -7.1222854 -0.44898435 -7.7698846 7.0682964 6.5493765 9.612648 0.42321855 -3.3896453 -0.9430073 4.2028403 -1.0302665 -3.2291627 -0.24161786 -3.7398524 10.844761 -1.0531113 -2.8518815 -9.069761 0.11500175 0.71894425 3.7334387 0.18270677 3.297334 -1.4972965 -5.8081775 1.4129584 3.1958082 -3.1629505 -4.730227 -3.1008148 1.0732057 4.185555 2.2360368 -5.8948083 0.80952257 3.9378898 -2.7087672 -3.9386942 -6.101213 -4.0294847 5.440954 -1.8878651 3.196587 2.7640443 1.3880365 4.7691865 3.3018496 -3.4893405 -2.0454051 -0.48877707 8.197706 -8.316314 6.5986857 6.425526 -1.8765686 2.243785 4.4626846 -1.6429812 -8.597767 1.7871354 7.031397 3.040496 -3.5071273 -4.784268 3.6566043 4.401965 -2.709999 1.3830748 2.8247142 2.7103455 10.913804 -10.145744 -4.5783825 2.5177562 -7.1520624 2.2142098 7.178097 -5.249774 -9.869048 4.2648826 -0.84779596 3.9419649 2.06032 2.4549806 0.3752787 -5.339171 -3.582497 -0.26038912 -0.064341426 -1.180656 8.083326 -5.101775 12.348913 7.3691254 -2.6704645 -3.8700874 -1.6879429 2.3038142 6.7220454 -3.133364 4.220998 -4.855981 7.4214454 -1.3170353 -8.919629 -2.2366228 7.0135756 -0.5226499 -4.2053204 -3.498977 4.4522824 -0.0013933182 -9.19691 2.3024082 0.18337578 1.6546242 8.071399 -1.3946782 -0.69183725 -3.2592454 -3.6916814 -1.0108595 3.8950222 -0.7520269 3.86673 -1.2665496 3.2482529 -6.3968344 3.3690135 1.420057 1.3749199 -2.0340104 -2.0858722 -1.8557699 6.51683 1.4154752 -3.0849686 8.285133 2.3892372 -0.6629621 6.610514 3.2650964 -4.403367 8.190161 3.5686367 -0.99186575 5.606028 -7.6545467 -6.537781 -2.4402473 -7.8790097 3.3149037 5.5758305 -2.5295074 0.46285024 0.006367214 2.7932315 13.178495 -0.8201134 -2.7530181 -3.4562793 1.0737818 -4.2631283 0.76085603 -1.3002408 -1.5939015 2.7562857 -6.1070094 -0.69676787 -1.534281 -0.6968831 -1.5084599 3.2492542 -2.548441 -6.299588 3.5901613 -1.2045498 6.037018 8.919557 0.8262982 -3.695262 0.21774806 3.042911 -7.514489 1.5154543 -6.0609674 -3.2635126 -4.045288 -6.396764 0.24921647 -4.6637278 -1.6025947 1.2805355 3.016222 2.008141 1.5129802 1.9926591 -3.870585 1.3605678 12.164816 12.294423 -4.8132515 4.7603493 9.957049 2.1762211 -1.0956444 -10.546994 -9.0903635 -11.73017 7.232391 6.5064073 -1.8005431 3.9924777 -1.8338666 4.9118843 1.3805106 3.7113094 4.089135 8.086434 -2.9805849 3.0129201 -5.235583 0.3196057 1.7674493 3.9510617 6.544429	NK372135C is a dinitrile that is butanedinitrile substituted by 3-hydroxy-4-methoxybenzylidene and 4-methoxybenzyl groups at positions 2 and 3 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is a dinitrile and a member of guaiacols.
91825671	7.647368 23.323578 5.3737726 -9.85484 6.744697 -25.749882 -5.2410665 17.131697 1.596399 16.844913 19.095966 -16.785393 1.8267093 8.748684 6.1605916 -10.375697 9.834861 3.9665391 -38.54379 13.906817 -19.744831 -18.127762 -18.335085 -22.626095 -18.375668 10.935728 4.8746095 24.57733 -10.353788 -17.249226 0.20393282 -2.6761856 2.6858454 18.916634 25.852407 11.560828 2.4695306 25.317913 -0.7059685 6.2472935 -11.219198 -5.0019174 -5.832448 -9.270335 -24.67797 1.8759947 6.507555 1.9595389 -3.4091024 12.481853 23.826298 2.3573728 16.737572 14.523634 19.475258 -9.934671 1.80834 -0.7880605 -7.270885 -16.045198 4.4068546 -17.94984 10.564987 24.515844 -1.7365068 -0.44953892 5.7352085 0.64007187 8.672371 -0.20251217 2.181723 6.354512 -23.583454 11.45758 -1.4169486 4.6724973 -18.794006 14.236522 8.186269 6.8054953 -11.471118 -8.605251 0.6426433 14.733634 2.3071582 -2.5638163 12.575623 6.7640986 23.262064 -15.73841 -2.8050141 1.3926876 13.36711 1.8927187 -6.6125207 -1.9219321 14.504121 -2.0329773 9.143194 6.535115 12.573156 10.951735 -15.2073555 -2.230382 -5.8735695 1.7299082 2.1018612 0.4015885 11.01245 26.300644 -20.59984 -1.4261686 -18.645975 -5.020006 12.482917 -2.2819648 -6.3656983 5.5154295 16.999863 19.817427 25.23077 0.2971782 -23.929209 0.24881306 15.320755 -32.92859 32.56763 22.547493 -6.072401 26.58626 19.922312 -4.388255 -19.773258 20.671688 31.361696 -2.7577267 9.986678 1.3352493 34.341366 18.25712 -4.848976 -4.406205 5.9778767 19.202728 32.28866 -32.58324 -9.935738 31.8889 -30.477596 3.6321144 15.628523 -0.85248077 -29.490211 6.398891 -9.784227 7.469734 20.928478 26.35159 33.354946 -13.697825 -21.35981 4.3102913 -24.274467 -13.451726 13.987142 -9.998517 31.251034 18.265789 -18.148357 2.2050643 8.720699 16.375156 11.595758 -4.7263374 0.32461616 -5.6063585 31.847326 11.037006 -8.420061 -8.998368 1.8781667 -1.1136359 -8.848197 -1.4470446 20.30644 4.6634912 -3.5566423 -5.2502646 5.6663203 3.1295125 15.671728 19.548758 2.5432963 -6.3475013 -3.4690795 10.394362 5.2251673 0.011300623 1.2180929 -0.12034367 -9.8189335 -9.51137 14.331762 16.048014 4.315341 -1.0370293 2.5155818 -5.3147826 12.9840555 11.929649 1.2244819 6.2682643 4.2976365 -3.603922 3.049218 9.273373 -7.207876 5.5831895 17.901787 -4.375579 -6.117069 -2.7495835 -11.601941 11.419622 -27.441067 -7.344694 -10.228932 1.1398556 -1.4747307 1.9886278 1.5695943 13.0393095 -8.489197 -8.073617 0.058235448 2.06393 24.42072 -5.3693867 -7.252204 -7.715031 3.7590544 -1.2173684 0.19176185 -6.462815 12.234693 1.2063713 1.3223708 -9.782061 -6.6066484 6.6805153 18.89277 7.13448 4.6438956 2.6050603 -0.16597256 5.0926285 10.25126 -24.137646 -10.580609 -6.159858 -1.4452745 -12.729186 -7.0845723 -4.7513385 8.9439335 -2.900053 11.208327 -0.6338676 13.944568 -8.431386 -3.7137916 3.4476478 12.63739 -1.1023765 20.446371 14.588627 -5.124414 -13.428892 5.2182603 -1.4813678 -2.8635361 -3.6199703 -10.251399 -0.006348161 17.349785 -5.468331 0.6319199 -9.144929 13.934355 0.4883981 17.604116 -2.9297721 17.813755 -5.976172 5.5269723 -18.508888 1.2695007 9.304322 7.5298967 9.115944	(5Z,11E)-octadecadienoyl-CoA is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11E)-octadecadienoic acid. It is a conjugate acid of a (5Z,11E)-octadecadienoyl-CoA(4-).
135510643	3.271179 15.793092 2.9540658 -0.7626872 2.6518712 -24.571638 -0.6684437 8.870369 14.335102 5.23484 6.016736 -11.3680935 -8.149878 13.554944 3.873356 -5.5456467 3.4210544 -3.937091 -27.602388 11.874505 -13.28252 -15.571767 -16.062378 -6.8661275 -13.270465 2.923417 -1.022651 8.883661 -0.27522954 -9.305899 0.16781464 -0.47407478 4.588772 10.47738 20.45226 2.082941 0.25047702 10.146545 2.5483122 -2.0934575 -11.117784 3.8712797 -3.471694 -4.3396826 -8.307708 1.8925213 3.6916385 2.8799543 -1.1567804 10.190823 15.427243 -4.941022 9.612093 5.9388685 15.545575 -3.685223 -2.4945414 -0.5511203 -9.734422 -4.750034 3.9959996 -5.688066 3.706969 5.539063 -6.7800922 1.1647116 4.4737744 5.5032334 2.0244477 -4.388973 2.6324227 5.279121 -14.65778 2.1902406 -1.8746934 -2.7169194 -17.836147 11.8981495 3.052316 5.2791495 -6.502952 -12.510282 -1.7980744 4.1586323 0.23671989 -0.9542996 12.357044 7.106004 7.769191 -7.0797367 -3.2623472 -2.3517036 1.1819996 0.9335735 -7.2132897 -1.0527309 11.616108 -0.055180013 2.2519045 -2.4773319 7.6227856 0.9350576 -15.263523 -0.23175484 6.908941 -0.7086494 3.7196052 -1.5951215 3.3529372 9.991423 -11.679937 0.1318098 -0.65879655 -2.9065542 19.518543 -4.892852 -1.2820565 0.38801858 15.347764 9.156024 15.624964 -1.6841376 -22.264639 -3.6022363 9.368859 -18.907581 23.362541 10.743457 -6.799763 13.429842 4.3444085 3.170896 -15.867229 15.002888 27.019794 4.886808 11.551045 -1.7193626 18.799778 16.396088 -0.8428093 -4.8795156 3.4805272 9.684348 24.159603 -7.8165135 -5.084849 21.813 -15.889448 1.4319835 13.52635 4.3770347 -20.98914 -1.9009471 -1.3464613 5.505355 20.251743 11.862546 15.614283 -8.521792 -12.582576 1.873859 -16.932955 -4.4828725 6.3788695 -11.931498 30.126888 8.249713 -11.959373 -2.0491135 7.535297 7.1846256 11.631948 -7.2174973 0.43432996 -2.3211956 13.725713 7.2053623 6.920828 2.926336 -6.7806525 1.7585869 -7.297306 -4.5106626 6.239479 -6.5361905 1.3614051 -5.5051856 2.085423 -5.2820587 13.463143 7.3263526 2.1723776 2.5368476 -7.0693884 5.952073 1.6173167 -4.170501 -4.0402417 -1.1705178 -2.9333901 -6.9361053 8.592141 16.010784 6.871006 5.020021 0.8989847 -3.353457 7.925848 11.687798 2.9254103 1.6472032 -5.4860535 5.686785 -2.3674982 8.953506 0.9067699 4.709273 5.6994214 -4.2277427 -3.4509497 -14.689893 -5.2026625 5.4325256 -7.7213144 -13.477568 -5.377975 -5.458848 4.8592796 -3.2439349 -1.8546258 8.2264595 0.9830003 0.5214143 -1.9405304 0.26313087 14.715677 -2.741243 -4.784534 -4.76348 1.5466356 -7.503534 -6.139848 -3.4320526 9.936546 -0.6326882 3.4072464 -4.5265584 -0.52953744 -3.3751988 7.8316026 5.3632 0.25815734 4.6157584 4.2080383 12.562354 -0.39138687 -18.876005 -5.302776 -0.1695732 -5.265035 -4.6724753 0.3559942 2.1730125 1.6579299 -3.7565794 4.0784445 3.594679 6.107561 -0.930795 0.9999238 6.5235324 7.4913955 -1.9418663 18.538391 9.989953 4.5454106 -10.924749 2.1797495 5.0371118 4.6153264 -8.948258 -3.834428 -1.1754979 9.085703 -11.245568 -3.8145413 -8.216316 7.5630975 -2.4162529 6.4145274 -3.614727 15.906584 -5.9466825 3.402413 -12.422946 -5.862254 -0.049905278 4.692761 5.4809537	GDP-D-mannuronate is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-D-mannuronic acid; major species at pH 7.3. It is a conjugate base of a GDP-D-mannuronic acid.
11247	0.2020192 0.3370278 -0.06300755 -0.90922254 -1.9814302 -1.2624925 0.49529308 0.43932757 -0.0033979416 0.782162 1.2120812 -0.3107647 0.20502612 -0.76501226 -0.0021382049 -1.4160762 -0.3431015 -0.7711321 -0.945368 0.42351988 -1.0669678 -1.5369058 -1.1641273 -1.0192021 -0.8103474 -0.23613097 0.6312984 1.1452442 -0.07667815 -1.656632 -0.90101373 -1.3370624 0.2981536 0.84841824 0.97054917 0.54538804 -0.00987033 0.54979545 0.82087386 1.3745892 -0.4867445 0.5526277 0.49725795 -0.3402415 -0.51722 0.6962593 0.48255602 -0.0765344 -0.6699903 0.44798386 1.9374721 -0.5236016 0.77967644 1.5422719 1.4430215 0.30101553 0.3797704 -0.7102698 -0.47727954 -0.13053893 0.6502806 -0.056323364 0.06525004 0.62136924 -1.3833345 1.0793968 1.2227535 -0.1370008 0.44937283 -0.2877973 0.89100295 0.87411386 -1.9018326 -0.76335824 -1.0510042 -0.5229317 -1.481283 -0.29838175 0.12149232 0.1499999 -0.9465735 -1.2606908 -0.78750896 0.47367403 0.71885794 -0.6921768 -0.4039561 0.40570277 0.05884413 0.46572974 -0.42817014 0.23081386 -0.27308062 0.8462394 -0.7904279 0.5949302 1.4453106 -0.5446902 -0.49031278 -0.8043282 1.0364262 -0.85720134 -0.7288239 -0.7476097 -0.9299802 -0.33238217 -0.51063854 -0.7347134 0.046268128 0.68160146 -0.34900865 -0.06422914 -0.81296 0.040113136 0.5274384 -0.042587373 0.50182366 0.09916832 0.65707564 0.75228983 0.5591702 -0.49173427 0.045035765 -0.24412873 -0.17932239 -0.98483384 1.4045486 1.4179327 0.21869682 0.40279114 0.91457796 0.07447414 -2.0286732 0.93072236 0.81718034 0.5290555 0.5422159 -0.10314843 2.7305777 0.7728007 -0.11087484 -0.061834462 -0.7049288 1.1041718 1.6507033 -2.0943077 -0.39444944 1.0721767 0.1842115 0.1257008 -0.3686237 0.08167979 -1.452613 -0.23050353 0.80204654 -0.2303191 1.2194371 0.4149297 0.77729636 -0.28318852 -1.855728 0.41400838 -0.32179567 -0.8048223 -0.14422077 -1.9327596 1.3821685 1.2985322 -1.9537052 0.71954423 0.49256545 1.064055 0.30936864 0.84175974 0.054927498 -0.6422318 1.2303697 1.8774837 0.5498199 -1.1024855 0.6750681 0.06528726 -1.2863052 0.5718119 -0.55006146 -0.14325753 -1.595391 1.0481256 0.21736693 0.39635247 1.3924216 1.771982 0.63950527 0.0054571256 -0.6056348 0.11790925 1.2361438 0.32917807 0.24947158 -0.15849254 -1.1554143 -0.21458584 0.57688296 1.8489249 -0.5140955 -0.25597182 0.9449698 0.12750521 0.5234056 1.0766214 -0.3799004 -0.11945763 -0.032270957 -0.31949618 1.4576986 -0.040071737 -1.0228101 -0.3782235 0.57264405 1.1376919 0.6084398 0.49485087 -1.1425025 0.75090176 -1.443359 0.08737441 0.25361708 0.32164642 -0.8656269 0.3162648 0.36125547 1.1517022 -0.80821013 -0.27659354 0.7991328 0.107600495 0.27613348 -0.46628565 -0.54654 -0.15807706 1.1620597 0.07500392 -0.5634581 -0.30540824 0.1265855 -0.7134465 0.59564376 0.8825252 -1.0002074 -0.43583444 0.93950516 0.19653061 0.1913509 0.6456652 -0.21058828 0.14377105 0.41564333 -0.44213453 0.32623073 -0.65490705 0.32083976 -0.74467105 -0.17411613 -0.19837333 -0.5402049 0.51154757 -0.14258283 0.31975517 1.335996 -0.68694264 -0.3922893 0.22094561 1.5299013 2.0084314 0.66400295 -0.62760174 0.7066828 0.19440505 -0.32049906 -0.061517447 -1.1217821 0.29885843 -0.4412639 -0.33731258 0.9854479 -0.8639217 0.038526483 0.15143043 0.33453336 0.33978888 2.6723995 -0.03127345 0.968054 -0.9646478 -0.12926315 -1.5468273 -0.34742552 -0.040729195 1.3180094 0.18898624	Thallium(I) acetate is an acetate salt comprising equal numbers of acetate and thallium ions. It has a role as a neurotoxin and an apoptosis inducer. It is a thallium molecular entity and an acetate salt. It contains a thallium(1+).
70678810	-13.211967 30.83688 16.798662 -3.0070894 3.146091 -87.09139 10.773638 -2.5707123 53.143955 19.176586 -1.9242742 -20.750706 -43.278706 29.264511 23.88354 -12.503024 24.248243 -39.21601 -105.71678 50.14585 -26.22002 -67.25209 -49.378616 -21.221285 -40.17654 10.040539 11.0596695 27.751514 7.4001894 -27.14042 11.1444 -8.456932 12.583714 38.90797 75.5753 -0.35789198 -22.725193 46.048157 9.852467 0.19953036 -48.196213 18.851608 -9.268879 4.142202 -13.116566 -1.4094784 -4.9194746 30.955866 -3.8934324 93.55294 32.07297 -14.423342 45.210896 6.5013704 69.495186 1.170949 -17.845152 44.087437 -17.421488 -9.03277 19.445759 -31.931664 4.1545777 24.820623 -27.84103 0.08366668 20.361094 18.194544 -2.2033393 -33.752983 2.4530287 19.900808 -47.918137 20.256422 -0.22053361 -29.722656 -77.597694 49.778896 -3.23737 12.090672 -44.467556 -31.135782 -23.897614 13.652787 25.704956 -11.115752 39.147297 11.152335 35.587666 -15.518483 -6.885847 -0.27247596 -1.8824897 16.14798 -9.478604 -21.964102 37.937428 12.677795 2.264649 -17.01084 43.832134 -4.9373336 -60.453014 -2.22677 40.584183 19.056093 -6.2045245 3.5381474 6.6596875 23.572252 -33.357193 28.291912 16.438799 -8.245272 64.69641 -42.27 -18.416952 23.898075 45.793377 35.190098 41.241932 15.873196 -49.42678 -16.346926 30.435896 -88.37699 73.85949 35.039444 -55.5827 35.97876 -0.12794787 18.076248 -56.540733 75.307625 93.729454 20.477633 22.074032 -15.904634 68.52657 61.590008 -36.883118 -1.6322756 15.136909 19.362972 96.93744 -33.99059 -33.783543 72.58238 -56.685696 9.335705 38.202305 19.298664 -41.984043 18.382809 -0.3172122 24.780169 81.183624 44.530502 87.70287 -19.845182 -82.28992 4.6701035 -39.041714 -1.6441029 26.43882 -11.479509 123.20783 35.364433 -50.139202 -0.7197323 36.227547 50.41821 35.69923 -9.424934 -14.6860895 1.5596381 57.32708 56.569622 -14.330992 -10.1095085 -47.921627 10.655937 -43.4453 1.2417601 4.4591084 -16.776268 11.643646 -35.056858 15.892068 -4.074104 28.85379 23.63721 11.680177 30.086668 5.046773 30.925167 7.666861 3.7596896 9.968722 11.144526 3.5320504 -7.229626 24.45607 61.14385 23.42358 -4.2526565 -10.724134 3.4507437 -2.990689 35.40223 8.588745 -13.284032 -33.857994 -18.53569 -23.364885 37.90294 -9.04709 0.7155165 20.453348 -25.974846 -10.155859 -3.1875374 -2.878457 41.561436 -18.646326 -42.208187 -43.48612 14.759339 20.305548 22.885805 -0.37983346 11.565647 12.03195 5.284413 -10.241682 7.020856 47.757298 -4.3793573 -62.49579 -28.091337 -13.507125 -4.855343 -1.7035096 -12.105806 37.113834 10.961961 8.131967 -32.2489 -11.649184 -10.541391 15.474051 14.677224 -28.161127 26.081476 27.96324 37.500534 0.5308122 -64.920044 -27.851923 17.652143 -32.081608 -27.876568 10.540017 -6.9527016 9.557254 -18.104897 30.54058 25.75688 45.519592 -10.0401325 4.932933 1.038387 6.424213 4.346231 67.35043 60.478878 -8.239845 -30.009178 32.94075 29.465946 0.8782641 -13.011052 10.815384 3.1205919 43.296486 -39.70584 -26.269224 -18.078728 54.2115 14.51348 22.450914 -27.201216 76.67022 -7.919784 19.630445 -66.38209 -12.373344 -17.38419 36.483837 16.681448	Alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an oligosaccharide derivative that is an undecasaccharide in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide.
70679203	5.5313807 10.222791 3.0764487 -14.081238 6.0390253 -13.201401 -3.9979553 10.476755 -9.867991 6.6370654 14.005458 -17.519793 1.9768817 0.70279014 -1.467953 -8.585573 -5.0313373 7.347596 -22.911638 1.8813332 -13.4272585 -11.712076 -3.3587065 -22.062696 -10.631201 14.800758 2.074574 19.032156 -11.449938 -12.578077 2.2028382 -10.186224 -3.9938977 11.596897 16.49561 13.67242 -8.109302 26.030392 -6.545608 13.024036 -4.814421 -15.878308 -4.2570415 -5.181398 -21.62356 1.1254488 -0.18197778 3.8078191 -1.0418159 9.824652 16.306149 4.9205194 12.840559 7.85076 12.722592 -14.162911 4.130374 -0.5987699 -1.5387073 -9.833018 -2.5374432 -21.718153 7.6184616 23.053911 8.366878 3.265748 2.7164745 -2.9464622 5.8148723 -6.8594394 -0.4303609 1.0583519 -11.998067 10.57478 -3.709219 3.942558 -8.557886 10.067061 3.8250651 7.4069486 -13.545695 -2.0378163 0.36227113 12.691389 3.2562501 -3.6754851 9.444384 6.8985987 25.400517 -8.649715 0.66384596 8.906182 11.078486 -4.3017545 -1.8956269 2.9694982 4.503336 0.96896464 7.9351163 15.383301 11.866815 9.68007 -8.215226 -2.682357 -16.026146 6.2676554 -0.31606543 1.6359761 8.325378 19.844727 -14.038486 4.241364 -18.882742 -2.8193865 7.0202866 2.1717682 -4.848943 8.278453 11.50351 18.557762 23.793865 6.8909655 -15.441871 2.1441634 8.196017 -34.295742 19.285997 25.908249 0.049657494 13.484817 23.269127 -12.3917 -10.531346 8.382525 13.711772 -4.5153112 8.4426565 3.7980125 28.256754 -1.0928968 -12.401865 2.0026264 2.0946283 10.844721 23.802813 -29.88323 -6.2287536 22.048588 -17.615341 0.74481916 6.79343 -1.3684907 -18.570932 6.6565523 -9.029212 6.8066216 8.677357 21.288322 27.95913 -2.2421708 -16.54058 8.265934 -12.113129 -15.722047 16.144323 0.41270247 12.122638 17.139107 -8.861695 12.84307 8.359898 23.103996 -1.3208216 1.6029642 -5.5205293 -3.623358 31.38794 12.649583 -22.574787 -27.992456 2.9526196 4.156642 -11.0221405 -1.5161481 14.740367 9.002953 -6.242471 2.2617826 9.932386 17.681372 9.317408 26.667435 -4.8084364 -5.46065 -0.06303498 2.2668004 2.01476 12.256402 7.7979794 2.4123254 -12.172585 -2.3603387 6.6668506 6.142449 7.108634 -10.716169 1.7337713 -0.7745056 5.165757 2.6340947 -5.681077 -3.5928419 5.762985 -14.874197 -3.702726 1.7522955 -10.89786 1.1590239 18.219057 -6.7378535 -6.6690555 10.258197 -8.692 6.369864 -32.35656 0.23430073 -11.646003 0.43595684 -10.373226 15.540389 2.8258193 6.8108582 -10.453171 -9.509705 6.116611 -2.149719 19.837809 -1.0429487 -10.385557 -0.28405622 -2.1787574 -3.2117171 7.9808016 -7.8544 10.750894 7.090517 0.73256177 -4.478378 -6.8599997 13.518622 9.720196 3.1393952 1.2846758 6.5918975 1.3364934 -5.3359914 10.860612 -12.6786995 -11.61648 -6.498695 6.299718 -10.063144 -2.6975944 -9.370617 14.465083 1.3136415 4.7102385 -9.759293 14.989768 -7.521181 -8.658 -6.465574 2.6700957 2.5787818 7.8072257 20.537775 -4.9998713 -7.743749 12.32155 -8.04893 -7.579549 -2.3490188 -8.364699 0.13392788 18.594713 6.437376 2.6968846 -1.1502767 11.68852 8.769582 17.294992 6.490866 12.522209 -6.6536956 6.8104405 -15.305535 2.472187 4.417424 8.584404 9.647196	N-(2-hydroxyicosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is a N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
10268	-0.23721865 2.832128 -1.1162544 -1.2921507 -0.51352954 -3.37862 -2.542104 2.0127423 -0.8553377 1.7417808 1.1611474 -1.7847936 -0.45542258 0.81225806 1.5793335 -0.95399886 1.987543 0.17755073 -3.201095 1.8967575 -1.2924417 -2.8310895 -1.2781097 -2.3327384 -0.112574115 -0.16690013 -0.2539162 2.3223696 -1.0775747 -2.8390322 -0.3366773 -0.38246638 1.2275667 2.0099769 0.8136631 2.0575547 1.4605558 1.5226129 -0.28332743 0.6578118 -1.2232352 2.1654193 1.4581201 -1.896025 0.10753903 -1.6641217 2.0511556 -1.308367 -1.6483274 2.0739923 3.1090307 0.15985899 1.973361 1.1957117 0.5520019 0.19850692 -2.0373816 -2.1234498 -1.0597155 0.33265737 1.2865752 -2.129714 -0.3235181 1.512275 -0.9621168 1.1311456 1.0144665 0.22368258 0.7086754 0.7374549 0.09043351 0.61823064 -0.85945773 0.4974923 -1.2871084 -1.104891 -2.5328875 2.2856827 1.3407929 2.1709554 0.53354037 -2.1787903 0.92748225 -0.066071615 -0.120801926 -0.5888065 0.11347682 -0.10994425 2.1875014 -0.251002 -0.8494705 -1.9548095 0.28338575 1.2374998 0.31795645 0.21966435 0.79429305 -0.24446857 -1.7801579 -1.0638036 -1.6595625 -2.3770728 -2.399111 -1.5134759 1.863424 0.67867005 -0.3215129 -2.2954462 0.73745847 -0.19399635 -0.48101848 -0.6473677 -1.8302541 -1.2254498 2.7025135 -1.7594695 1.2141594 0.54058385 0.49569756 2.9342504 0.8269272 -0.8277085 -1.1501852 -1.0182416 2.4839454 -2.016259 2.1184378 1.7275851 -0.19338292 1.418622 1.364669 1.5006125 -2.465563 2.0281596 2.5411062 1.1405568 -0.68612987 -1.773949 1.3942488 2.726067 -0.7794004 -0.46254137 -0.26672658 1.1885339 3.4932911 -3.2370787 -0.3505422 1.180454 -2.903655 0.54027545 2.34879 -1.4357156 -3.3675382 0.5375521 1.0937293 -0.2759989 2.361078 0.27304602 1.3237438 -2.6881049 -1.0775898 -0.3089403 -0.11302176 -1.217218 1.2405878 -0.95394135 4.293742 1.3591996 -2.8412848 -1.4752681 0.42461672 -0.49951732 2.3624103 -0.249637 0.046368554 -1.0148103 1.8670751 1.7875559 -1.4305778 0.28342915 2.1272564 -0.8910272 -3.5363348 -0.29915726 0.44013774 0.48595524 -1.9157836 0.5580324 -0.16114014 -0.036201738 2.3992517 -1.6046284 0.518746 0.5338694 -1.7463328 -1.2501291 3.2285068 0.19268617 -0.42970833 -0.60811734 -2.0628438 -2.7436152 0.07052268 3.2160115 -0.2722517 0.46086404 1.5659013 -0.30690965 2.132243 2.1567984 -0.3381526 1.9405321 0.37833315 -1.7218966 2.4096985 0.15509567 -1.3571048 0.23189922 0.841237 -1.1716892 0.61793506 -1.8489386 -3.1336732 -0.41853696 -1.8195733 0.16431433 1.8493991 0.49836227 0.66212815 -0.5475776 0.7817067 3.098281 0.7792954 -0.81369096 -1.1663172 0.011555314 -1.2185692 0.8032069 -0.24063289 -1.6256101 0.24383725 -0.92787594 -2.713601 1.1575994 -0.67577773 -2.1733136 1.4245431 0.5900073 -2.018061 0.17075327 2.0911937 1.7504811 0.3592391 -0.69183034 -1.4153135 0.83384854 1.2841713 -1.685801 0.009076297 -2.131639 -1.3719423 -1.0942525 -0.58977354 1.5052817 -2.6978607 -0.7526559 -1.1981249 0.36060184 -0.23635367 1.1694723 -0.08563689 -0.20296396 0.8136172 2.8054733 3.5494452 -1.269284 0.07645793 1.5531543 -0.36383227 0.89254713 -3.4163883 -1.0866425 -0.26827437 2.2096133 1.1062783 -2.2498126 0.7860059 -0.6856268 2.4555514 -0.018249633 1.2007402 0.3315537 3.02769 -0.024686962 0.1619642 -2.7980435 1.2056566 -0.78265536 0.8894669 3.3216286	3-furoic acid is a furoic acid carrying the carboxy group at position 3. It has a role as a human metabolite. It is a conjugate acid of a 3-furoate.
1054	-0.94006765 2.8990207 0.32532346 -3.0309992 -0.37269825 -1.5890586 -2.9671535 2.141849 0.90113986 1.620503 2.6731205 -3.6687732 0.55216205 7.596147 2.3560274 -1.357683 3.3091283 -0.46918344 -7.3514166 2.3903115 -2.4172163 -3.4232817 -1.6948291 -3.7754989 -1.288828 0.43865147 1.0056866 5.4302235 -2.0015955 -1.2017236 0.82489336 -0.22853081 2.3438692 2.0664406 2.3516839 3.1221685 0.74362946 2.659783 -0.25617266 -0.52948266 -1.5166515 -1.1442806 0.12465471 -3.1521754 -1.2523469 0.10564087 3.4206676 -0.6376272 1.3351402 3.8747091 1.850051 -1.4480343 2.3660197 2.186528 0.5143356 0.25638905 -1.4280285 -1.6309117 -2.6411853 -1.799673 -1.7362288 -2.4228854 0.86744183 1.7926077 -0.5548762 -0.1925388 -0.76922715 1.454139 -1.1751611 1.1777612 0.43997443 0.041036412 -1.5589043 -1.4223824 -1.2535045 -0.6283518 -2.448614 4.324685 3.2722116 2.5576892 0.06341001 -1.6518303 1.0487312 -0.23115627 -0.0845024 0.8307041 2.2815354 -0.23494598 4.84191 -2.1698513 -1.9211408 -0.89439267 0.96609414 -1.3707201 0.63400054 1.2431016 0.86369354 2.6729956 -2.4469326 0.35405207 1.0834041 -2.9140253 -4.3836246 -1.2994652 1.392608 0.046341762 1.0986222 0.6150139 1.2074028 -0.3728357 -1.5525844 -0.025022686 -1.1615314 -3.5195982 3.0720932 -3.3201025 1.077074 0.29762375 1.4879267 4.617175 2.7354298 0.9436116 -4.526861 -0.6665082 2.387651 -3.4854832 4.0101814 0.9009652 -0.40802905 2.7537856 2.8373332 1.5478067 -5.080137 1.3380908 6.7061305 2.6796749 0.9649643 -1.3073217 6.8440695 5.4857225 -3.4885073 -0.04347363 -0.78802794 2.9306967 4.5159283 -6.127801 -1.9032263 2.420898 -5.564484 1.5695605 3.7641282 -0.72543687 -8.160995 0.6344502 -1.757061 0.24357814 4.944817 3.0155482 2.720399 -3.6674926 -2.5475616 1.3946065 -2.6515613 -2.8633301 2.6955943 -2.6385188 5.979119 1.840597 -0.31510395 0.17866103 0.09031978 0.36348075 4.092493 -1.83662 -0.70518243 -1.1009077 2.6754558 1.9225609 -0.9545457 0.10486419 1.5379671 -1.4012263 -2.6707892 -1.5005031 2.7659166 -2.487761 -1.0180532 1.9537721 -0.053160727 0.2766586 4.1516047 2.2093463 -0.69960344 0.2904999 -1.7302845 -0.105164826 -1.3320017 -2.5173848 -0.10793607 -0.7994231 1.4378839 -3.5495048 1.9037869 2.86175 -1.1863587 0.93309706 0.38829082 -0.70522183 4.1887026 2.9052494 0.16349584 3.8781667 1.3609989 0.8407825 0.57083285 0.14088541 -0.5353776 3.537939 1.1572069 -1.6154218 -0.33978987 -3.4937658 -3.1170483 2.0957196 -3.6700666 -1.7602243 3.3355572 -1.5652938 1.1794313 -3.6843534 0.027857259 2.657978 0.1991157 -1.759886 -0.43399647 0.11562753 -0.22132549 -0.2639194 0.8425971 0.18802875 -0.027614139 -3.0854614 -2.0553272 -0.76634425 2.7873485 0.11055283 1.682749 1.0651519 0.09779328 0.7491022 0.7010446 1.9244326 1.5427049 -0.06183073 -1.256438 -2.0537758 1.6171778 -4.4355893 -0.2395002 -2.3308296 -1.1028806 -3.4621265 -1.9809042 2.1768048 -2.2570689 0.27834475 0.6253692 0.8913182 0.011864126 1.2873653 1.1750289 1.1265683 0.7808057 3.35584 4.9251237 -1.0559552 1.7293124 1.4338198 1.1061125 -0.071009584 -2.679727 -2.0546782 -2.6308854 1.6806724 3.6414506 -3.9172485 1.0314311 0.53444767 2.5834994 0.32390836 1.1506451 0.86075926 3.9474096 -0.7182995 0.6847268 -3.3660512 1.1182432 0.9142138 1.1067032 1.7969378	Pyridoxine is a hydroxymethylpyridine with hydroxymethyl groups at positions 4 and 5, a hydroxy group at position 3 and a methyl group at position 2. The 4-methanol form of vitamin B6, it is converted intoto pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a monohydroxypyridine, a vitamin B6, a member of methylpyridines and a hydroxymethylpyridine.
60877	1.4935943 5.583764 -3.5168417 -0.26844445 1.314467 -6.244621 -3.613938 2.1470394 2.30846 2.934449 2.162892 -5.0965705 -1.9521577 6.7967134 -0.38664228 -1.7029603 2.9098387 -0.46118572 -9.679944 5.1652546 -2.5442023 -3.5176547 -4.756927 -1.6993409 -3.9725864 -0.14168207 -1.4650962 1.9025478 1.0906935 -4.226053 0.9938194 1.8843398 1.9919759 4.7788563 5.0495 0.0046053827 0.5596962 1.8609508 -0.23005095 -3.5295317 -1.9242051 1.9325769 1.1753743 -0.0071058273 -4.068404 -0.03427522 1.8226779 -0.41878647 1.3852264 1.1619568 2.6421833 0.11480431 2.9144418 2.1435661 -0.028619794 -0.13350242 -0.3236477 -3.1468878 -2.4314659 -3.3337097 1.6668899 -1.3168097 1.699239 2.7318408 -3.3801763 -0.35163596 0.65497017 2.4793777 -0.6062601 0.55162793 0.27758354 1.9446249 -4.4090047 -0.8744526 -1.5339271 -1.7505269 -4.0475593 4.877621 4.574142 2.1962588 -0.20953685 -4.384694 0.7911015 3.7276146 -0.087274276 -0.37688658 4.398636 1.9712476 6.512824 -4.46885 -3.4466507 -3.0016463 -0.26995417 0.08369294 -2.7983875 1.3511001 1.8132795 -1.5272563 -1.4431221 0.74243796 1.8101033 -3.872139 -5.653927 -1.0904055 3.6365297 1.0033145 2.0808935 0.12020432 -0.93078315 4.4776726 -3.2473361 0.29713047 -1.263362 -2.4924028 5.923644 -3.5090413 0.31466204 0.9866695 3.4393008 4.3811264 5.2790775 -2.8272316 -7.5509458 0.082874626 5.1221094 -5.422044 9.406358 3.7331436 -1.5093911 5.1652594 3.1337774 0.57677174 -8.267729 6.1875653 10.960398 0.8940861 3.4637663 -0.63561374 4.2676425 5.488612 -0.6008918 -0.3120438 2.057128 3.4751997 8.5803795 -2.6426184 -4.4823513 8.379122 -6.8552876 1.1961732 5.0582905 -1.1061506 -6.783233 0.586896 -2.9216714 0.39201647 7.4480658 4.833398 3.6127467 -5.1320624 -2.1557913 -2.7431028 -8.90615 -1.4398191 0.5090696 -5.261628 12.128431 2.3422003 -1.437812 -1.3281233 0.43883243 -1.5363296 7.8764863 -2.098291 2.6871116 -1.8237271 4.795312 2.2248344 1.1396849 2.8505085 -0.20148708 0.40890363 -0.7698368 -2.7395215 5.196416 -1.358291 -1.1754597 -0.41430748 1.8655268 -1.205685 8.245974 -0.14060491 -0.11366743 -0.8975218 -2.4211829 1.7282848 0.031423382 -1.8894703 -0.7509238 0.38969493 2.4932275 -3.773791 2.2367134 3.1905253 2.0048618 1.0698254 0.24619478 -4.4495173 3.2489183 2.021806 1.3195894 3.493497 1.034007 4.5859203 2.4203365 4.6770144 0.38910457 3.1625283 -2.6787007 -2.637182 1.6416513 -8.230996 -2.611522 0.11631925 -5.9183946 -4.1136417 -1.0810776 -3.5220637 1.0719099 -1.8677979 1.4784006 3.9842315 1.150054 0.33806652 -1.9209279 1.7117755 2.5718088 1.6103964 -0.062437944 -1.7501326 2.2421725 -6.3530326 -4.5458136 1.4737573 0.8854379 -0.54522634 2.86083 -0.41690466 -2.174214 0.05462806 3.5870998 4.6312313 1.7457747 1.1657593 -0.6320045 4.245811 1.8417434 -7.1743703 -0.68586814 -3.4816294 -2.930351 -1.3699204 -2.852803 2.9993713 -1.5416868 -3.0323994 1.0061505 1.6516815 1.5083909 1.5477897 0.6714946 2.7742555 2.3773618 1.0512828 7.826051 -0.12430403 2.992946 -2.1809301 -1.593745 -0.1698353 -0.11941114 -2.5637066 -1.3523196 1.8843279 2.4335823 -4.1665707 -1.1895754 -1.3235976 1.1406817 -0.86252564 1.2009345 -2.8735824 7.5495086 -2.0641334 0.6997914 -7.338626 -0.14326082 2.1423764 0.29632816 1.0369885	Emtricitabine is an organofluorine compound that is 5-fluorocytosine substituted at the 1 position by a 2-(hydroxymethyl)-1,3-oxathiolan-5-yl group (2R,5S configuration). It is used in combination therapy for the treatment of HIV-1 infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a pyrimidone, an organofluorine compound, a monothioacetal and a nucleoside analogue.
135476778	-1.383365 6.985684 -2.7617106 -0.5289518 -4.526984 -3.719993 -2.9479668 -0.5633173 0.14667633 0.5519548 2.048586 -4.4041085 0.8230721 4.018593 0.27462673 -0.08534725 1.0359666 0.6306906 -8.589021 3.0919626 -3.430226 -4.5218315 -2.7624197 -2.043435 -5.078645 0.81390876 -1.0673735 2.2546496 -0.30105507 -4.1657705 0.6489017 -1.9178749 1.6293852 6.7194576 5.441686 3.5772703 -1.4264144 1.0623724 -0.64000386 -0.45158845 -0.9882002 0.87540936 -0.52563936 -2.8114672 -2.9052916 0.07941523 1.7723032 1.8034312 -2.0124197 1.5328264 4.655316 -1.8301914 1.2497187 2.697035 -0.051752508 1.4567711 1.6398301 0.6242421 -1.8533938 -2.4072187 1.2334512 -2.2891576 1.210212 5.9299316 -3.4967194 -0.99108773 2.9149537 4.823391 -2.7262037 0.13251844 -1.0055307 4.621964 -4.4622507 -4.2830076 0.656647 -0.83372885 -2.608149 4.6638594 4.905574 6.1158366 -0.042715434 -2.7890801 1.7606412 6.0810356 0.4064637 -2.652609 3.239207 -0.09871136 6.254314 -3.3704405 -2.0519 -3.1807542 -0.77434397 0.06137211 -2.0412924 6.0345736 0.7598598 -0.26270127 -3.400853 -0.52427685 1.7939521 -3.7973163 -4.8011966 -2.2746184 6.3308187 -2.0175333 0.47895575 1.4603914 -2.4800081 3.8422155 -1.4043521 -3.2107582 -2.7358541 -2.0667844 6.409121 -1.3072381 -0.30887443 0.34406096 3.1535478 4.0467696 0.30398217 -0.55506337 -8.372306 -0.32935566 4.7195573 -4.543421 7.5970955 4.143706 -0.56293166 3.5794215 3.0382278 -0.45531416 -6.7774377 1.3272121 9.536629 -0.6320064 1.6436915 -0.49722624 6.8849745 4.4621 -0.42615408 -1.7378271 -1.2623366 4.023974 4.6288004 -3.141766 -4.3004336 5.140611 -2.6990945 -0.047238708 1.0306705 1.473792 -11.076449 1.3980758 0.17266935 -1.8366066 6.628327 2.7226923 1.3551186 -6.2489867 -0.13173044 0.0033376012 -5.4005947 -0.12903365 1.0827618 -3.9883583 9.022168 2.378914 -1.7065526 -1.4675899 -2.7182822 0.4252972 4.4611173 -3.085135 0.14194758 -0.46091366 3.478061 4.131506 0.563482 1.7578976 -1.7199482 -2.8487659 -3.426999 -1.0552351 4.3212333 -1.8686341 -2.4187334 4.03767 2.932159 0.030022107 6.4651012 3.8452742 0.20292284 -3.6132164 0.05123001 1.4959538 4.8231673 -1.1782144 0.8255983 -0.5018751 2.6011102 -1.3114324 2.981122 4.0054193 1.5746474 2.0541744 2.1906536 -3.9154124 3.4583519 2.2089183 4.0612955 4.5413723 2.8173335 2.640543 5.475405 2.6068726 -0.076104246 2.490222 -0.62658465 1.3560992 3.1915689 -9.234191 -0.8030731 0.20688474 -7.80129 -3.4569433 1.0964919 -2.7917979 -0.17736869 -0.42278713 -0.17388065 4.3765793 1.451658 -0.81182337 2.9821477 -0.43613794 1.230846 1.5916057 0.69256985 -3.0341308 1.0523523 -4.2542715 -3.4481616 1.2297268 0.5692344 -3.569195 0.36516392 0.33457577 -1.8807094 -0.29933923 6.206764 1.1259853 0.61035234 3.5832448 -0.4581903 2.0156574 2.614507 -3.8913345 0.61679405 -1.6562824 -1.5113266 -2.3025084 -4.8606663 3.3578768 -3.5596821 -0.75837684 2.2215502 0.40597853 3.8056817 -0.1308046 1.5621647 0.72247803 -2.7007694 2.7673528 5.7288923 -0.69861466 2.6689978 0.9112396 -1.4074159 -2.9635658 -2.37997 -2.131704 -0.54872364 3.89397 5.0509925 -4.182082 -4.538038 2.9652295 3.4359882 -1.0318807 2.9967902 -3.2503722 7.4315023 -4.482738 -0.4909461 -6.3114886 0.77172107 -1.0304985 1.251268 1.2362164	4a-hydroxytetrahydrobiopterin is a tetrahydropterin that is 5,6,7,8-tetrahydrobiopterin carrying an additional hydroxy substituent at the 4a-position. It has a role as a human metabolite. It is a tetrahydropterin and a hemiaminal. It derives from a 5,6,7,8-tetrahydrobiopterin.
53262780	1.0276417 3.5525453 -0.8749399 -4.9366617 -2.8172338 -8.952504 -6.327132 2.093158 -4.3630576 5.3401823 13.204468 -8.330885 6.143404 11.954798 7.636948 -1.5083522 9.989802 1.3459183 -14.274604 6.096484 -3.6472116 -6.5176916 2.9677927 -10.81066 -2.943159 -2.7145958 4.5573378 15.38174 -5.2724853 -2.6092443 -0.3509059 -1.7176958 4.477912 6.4065614 4.8066916 6.6342316 6.2376413 2.064943 0.87104857 1.066448 -0.52502024 1.4345149 0.19519038 -8.457914 1.4977243 -2.3775597 8.988401 -6.094762 0.70161265 4.79528 7.94439 1.1199462 3.1957877 3.2891812 -1.5662789 4.0699368 -6.962839 -2.5675106 -1.1605496 -2.8239858 -1.2524502 -3.0429301 -1.3233602 5.3304834 -0.37299383 -1.1158257 2.232223 1.2734662 1.2580453 0.69929004 4.179756 1.2489414 -4.9731984 2.8439422 -3.076404 -3.4256644 -10.4505825 10.737372 9.886728 8.7166395 0.18586232 -3.7268355 0.24371296 1.7134818 0.923183 -3.4313204 -3.7534637 -3.6357787 11.119837 -3.615849 -2.070885 -6.8260593 2.995868 1.7290859 1.6967007 2.1352284 3.18349 1.3243163 -6.485015 1.209852 3.005971 -6.8975143 -6.2952204 -2.977278 1.9538968 3.0257432 -2.5670574 -3.6910386 4.9206595 0.46143702 -5.3957176 -3.7494452 -7.384748 -5.405192 4.87761 -3.165479 0.6511347 2.5500953 1.5649167 8.079282 4.5464406 -1.8571817 -1.1951885 -2.837578 7.473312 -9.926598 6.33251 7.547248 -5.1431627 4.5338182 3.1622431 -1.6025736 -10.859273 -0.4905072 7.8273306 4.273245 -2.3219106 -3.822756 6.0088363 7.1966534 -4.467567 -0.51424056 -1.08609 5.060089 10.759478 -13.809145 -4.2599335 2.5153568 -6.7687855 1.1529204 6.0359826 -5.0283155 -15.329007 5.8196244 -1.9410626 2.573429 1.8080176 2.610814 3.1458888 -7.781125 -4.1194077 2.7328393 -0.27339062 -4.283021 7.378039 -0.9622629 10.968787 8.982604 -3.6523623 -5.87681 0.5378045 6.780245 5.300377 -0.14884049 1.6405178 -1.7668016 7.2759056 2.3698132 -5.5185494 2.9107785 8.14947 -4.896129 -9.684678 -3.4909153 3.6279106 -3.1806684 -8.599434 1.4558585 -2.2089381 2.1759577 6.02692 0.7357394 3.1134386 -1.7376833 -1.1946421 3.6582284 7.176777 -5.58096 1.5488398 0.5590183 2.5373926 -6.5993996 3.2001793 2.2750397 -2.250763 -0.996786 -0.47060534 -4.6206527 8.522127 0.90300626 0.099442944 7.5180397 2.3988822 -1.3714302 5.260377 0.8679977 -0.99962264 2.2168508 1.3468975 -1.669672 3.3540194 -4.6420226 -8.123454 0.049505115 -7.9554734 0.21894984 4.9141636 -0.67157936 1.6866153 -2.4455974 5.5289483 11.090808 2.3607538 -3.3204832 -3.1722302 -1.1368599 -3.2675424 -0.62844217 -1.65635 -5.501688 -0.4980239 -2.5097907 -0.89196754 -2.0967157 2.3286343 2.0407434 -0.45102784 0.16152684 -3.7154112 3.6745815 1.0818845 9.174328 3.6425903 1.4993128 -4.906654 -3.2825048 3.5951755 -4.950811 0.5049526 -4.7837434 -0.6604332 -5.385 -7.189793 0.34490433 -7.4103084 1.6525767 3.2240753 1.8016849 1.9024122 3.7277303 2.1942601 -4.12069 1.0838013 9.555318 5.565295 -2.9905076 2.4264016 8.818496 2.5926764 -1.0710747 -13.013825 -2.109788 -8.281176 6.677388 4.9910364 -3.555288 3.5356262 -1.0788568 6.701244 3.6316266 2.4042394 1.8773919 7.365124 -2.2195704 0.4899637 -5.844979 2.366692 1.8110094 3.7825103 3.8814445	Candidachalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 3'. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a metabolite and a plant metabolite. It is a member of chalcones, a member of resorcinols, a tertiary alcohol and a monomethoxybenzene. It derives from a trans-chalcone.
11786639	8.499201 6.50569 -1.6428248 -6.496442 -6.4446106 -6.4182525 -8.436417 -0.8511732 0.7754421 13.290811 17.766348 -12.348719 0.13517103 18.113745 7.3572025 -0.032892466 21.061487 -3.949226 -14.847324 7.9088335 -6.4080386 -16.73989 -10.569952 -3.4209483 -12.176041 1.7889081 2.0252519 26.186516 -1.2859194 -9.55001 2.9308991 3.4137602 -2.941738 7.637741 16.172989 -0.99403155 0.31918475 8.09989 -4.7382784 -1.0968243 -8.386627 6.6255455 19.022488 -7.2410374 -1.0463133 -3.423451 4.5511107 -4.007048 -2.028813 7.776512 11.176954 -8.09987 5.1242757 0.5276094 2.5763721 12.913646 -5.269697 11.060689 -2.0182984 -0.56323135 7.8519826 -9.080686 -4.6636662 19.113834 -5.967278 -2.5733337 4.1859274 3.0808403 5.9804344 -4.8363147 -6.3730803 1.5085733 -11.85008 -1.5259039 4.5413985 -8.383059 -6.205524 17.951048 9.348234 9.988218 -5.1004677 -3.308249 -1.8551896 10.652331 3.42315 -9.2265 2.2179058 -8.5777855 19.371037 -5.7087293 5.991665 -4.828105 -4.491072 5.038616 -1.6862756 5.810438 0.3223671 2.883319 -10.93642 -4.240236 4.78753 -17.325863 -12.255639 1.7298936 8.093843 9.257834 -10.672359 -16.664543 -4.479868 11.73249 -11.349693 5.219151 1.745229 -1.885012 12.3559 -10.3782215 0.3984226 -1.2381475 8.116227 14.795017 5.03268 5.077384 -4.3672504 -5.0957885 15.562467 -19.99253 15.003428 6.0531893 -6.458897 11.359058 2.5996583 0.7619182 -18.714495 3.6256773 14.202024 8.932921 3.5854242 1.0061747 16.278547 12.351868 -9.889538 0.047506176 1.2653391 8.211514 5.0783772 -15.91361 -9.3166485 7.2451496 -8.962805 -0.5317798 -6.106413 -3.4074404 -13.768236 6.3700147 8.713633 -1.3267548 5.838946 8.1136875 11.8759365 -9.4245205 -8.776637 4.5640287 -6.4655695 -7.5679693 -13.965704 -0.18869165 16.345427 6.999439 -9.824286 -6.1910763 0.7590143 9.970838 2.1297238 3.184604 -4.254411 -5.623904 0.013608681 9.950823 -5.206921 4.0212092 -1.7441993 5.101013 -14.66839 -2.8220863 9.206862 -1.6078571 -12.405869 2.1369164 2.0150244 3.1521645 13.598313 7.405741 7.404151 -9.208328 5.023181 1.7197722 14.633658 -3.305115 3.7250705 5.67449 4.4535522 0.5142652 8.32907 12.25118 3.836006 4.1406207 8.448152 -1.7700531 6.741918 8.155219 -0.9799005 0.7958265 -7.6313543 -12.022591 5.8263197 2.3556826 0.22447452 -5.285294 2.565696 3.1578248 9.555352 -5.3914084 -11.532121 -0.42695865 -2.5605261 -9.517574 -2.7564466 3.6207943 1.5902127 9.518187 0.5190272 4.949978 6.627355 -7.4185376 0.5929936 5.1211205 2.8311741 -0.84465766 -5.439354 -15.05818 -6.195615 0.011784479 -7.067883 1.8776344 -8.751951 -2.8677902 -3.2912972 8.861842 -6.637128 -5.0102797 2.2030866 5.7611923 -2.6653657 2.3199556 -1.2894957 11.175668 7.937969 -8.3767185 3.9876552 -1.9320959 -10.103254 -0.048986018 -11.053428 -1.9458386 -10.730062 -5.032844 3.2641077 -0.43314976 7.9632306 -2.7226193 -1.1424615 -4.8121786 -4.61856 16.878437 10.569777 -4.80178 -3.0372987 5.0317907 -2.2554388 -9.101313 -20.445805 -6.3229113 -3.024512 3.721054 -0.8835654 -10.180685 -13.208059 -1.783856 14.756156 7.5897365 6.1725755 -1.6991915 18.495129 5.1770105 -5.724675 -18.359364 3.3912573 -4.655727 3.75332 9.948319	3-(Z)-caffeoyllupeol is a pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of the carboxylic group of cis-caffeic acid with the hydroxy group of lupeol (the 3beta stereoisomer). It is isolated from the fruits of Bruguiera parviflora and exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a cinnamate ester, a member of catechols and a pentacyclic triterpenoid. It derives from a cis-caffeic acid and a lupeol. It derives from a hydride of a lupane.
13770	2.0216727 8.239655 -5.1405168 -2.179729 -0.1301689 -5.2349353 -10.497312 1.9897624 -5.954579 4.6552796 4.325556 -5.373777 -0.26082954 11.299825 4.874204 -2.3781466 6.0038757 2.4929998 -5.6115627 4.9161563 -5.5167847 0.36741364 -3.3396895 -4.2482214 1.2538639 -0.6906689 -2.7189775 9.280313 -1.171018 -5.3189187 -0.8902863 -0.20767337 2.145132 2.252689 1.2318149 1.6611657 2.966692 1.6292876 -1.4977878 -2.418978 -3.5362346 1.5068873 6.205055 -5.3858757 -0.77373004 -3.198891 8.122073 -6.2818747 -1.3100182 0.9799607 6.2749534 -1.8471985 3.501659 1.4106997 -5.0763206 0.8971062 -3.6147428 -4.7436705 -6.143563 -0.14787832 2.957152 -1.1356543 -3.6590772 1.1478453 -0.72403187 2.1469715 -2.1848667 1.8162768 -3.2412407 3.513898 -1.2332056 2.756061 -1.4909346 -1.7745624 1.6851141 -3.4183295 -1.4905739 9.217142 8.400636 8.033026 2.520516 -3.4886456 0.32421046 3.2126606 -0.13653916 -4.205289 3.1006584 -5.7619543 11.007377 -4.9940896 0.64385766 -7.0362296 -2.1799278 -1.2239132 -0.7072608 4.65185 -4.7081513 0.027732737 -7.6017947 -0.12441714 -4.306305 -8.200245 -5.795214 -2.1241474 6.0111365 1.7320158 -0.06928879 -6.065816 -0.9340869 2.3659263 -1.8988873 -3.7794273 -3.323734 -1.948306 9.345718 -4.1624937 2.873723 0.5360014 2.2585416 5.8664975 0.59662735 -1.0306375 -3.8714316 1.6760325 9.9307785 -7.5257998 5.109713 5.8899765 0.8404921 3.377584 5.693743 0.81180394 -10.036019 1.3853573 7.025835 5.340215 -1.3171566 -3.783207 -1.4065199 6.118815 -4.0426826 0.6214909 0.60675836 4.3472733 6.653372 -2.9321048 -3.6838312 0.61300015 -4.9133725 2.0550942 8.351829 -9.1066675 -11.49326 2.2406735 -3.8606741 -3.0010967 2.5400395 0.43439323 0.2265565 -6.7637763 -0.08621017 -1.050078 -7.427926 -2.648286 2.82434 -3.3589826 9.038595 3.0545511 -2.6697316 -4.0403385 -2.405775 -1.1991227 6.157664 -0.2429502 3.5300727 -4.3049316 0.70026046 0.75729764 -6.7770305 2.533482 9.085979 1.5224627 -6.0698423 -3.8856354 4.7446165 -0.819535 -8.360099 6.6247034 -3.8372862 1.6270819 7.2604637 -2.616281 1.3577802 -2.681569 -6.823497 -3.2778263 4.91124 -0.368838 -0.39573395 2.0752041 5.175459 -11.1695595 1.1866853 1.2264884 3.0861049 4.806684 2.5030196 -4.621519 4.1814966 3.3331327 -1.0176566 8.695241 1.7383989 1.696365 6.389151 0.30133843 -0.5055549 0.46188435 -2.8277056 -3.0584018 6.0717335 -11.546711 -4.802639 -6.016097 -5.8246093 -0.6780716 6.7023735 -4.0221305 3.6316094 -3.5457191 3.2289503 7.1440983 6.051758 -3.32333 -0.3614931 0.57846004 -3.2012248 0.715582 2.1522112 -3.9561324 -2.4506254 -8.9751215 -7.820331 1.9209566 -5.2389693 -4.3606353 4.439796 1.383498 -5.5374494 0.4067862 2.7521286 7.8559413 6.4034486 -2.0376387 -3.4498942 1.1122894 5.69335 -3.2583888 1.4882175 -8.627324 -3.3641033 -2.0982313 -7.9657955 3.639563 -9.156414 -3.507149 -3.2225304 -0.39346406 0.7984072 6.374786 1.7536635 -1.8552136 -0.8382571 10.530401 10.501258 -6.5690384 2.401292 4.6758094 -3.3833294 -4.056368 -10.49771 -7.196835 -5.288137 8.761514 3.4082382 -5.0243816 1.9278989 -0.29463017 4.862735 0.17521825 -1.6534002 1.1148753 8.2093115 -2.0609715 1.8326893 -5.5933056 4.012721 0.10566561 -1.5761838 6.080127	Cyproheptadine hydrochloride (anhydrous) is the hydrochloride salt of cyproheptadine. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate. It contains a cyproheptadine.
92136160	8.435119 22.615107 5.6884904 -12.049996 8.998577 -27.558655 -5.1491156 19.647673 0.54346746 15.66686 20.19627 -20.29989 1.281384 5.8781605 4.660995 -11.17612 6.202519 4.7900515 -39.722504 13.235972 -22.695593 -19.349358 -17.877827 -27.66261 -18.27064 13.861023 4.8930635 24.978006 -12.270407 -17.402802 1.1203251 -3.24404 3.0933278 20.045374 25.474474 12.593918 -0.4112696 30.115808 -1.3232877 8.675592 -13.185156 -7.732685 -6.0309863 -9.32446 -26.369806 -0.092337005 4.3405848 2.581465 -2.7009485 14.493317 25.52724 2.9291127 16.25397 15.422092 21.16686 -12.1539 3.0806813 -1.506477 -6.5573244 -15.698667 2.3773432 -20.3786 11.382721 27.254747 1.1338398 -0.3255086 3.9196916 0.85651547 8.213074 0.59074616 0.5925754 4.4348974 -24.154491 14.63678 -2.2762835 3.7767973 -18.321 14.648597 6.985928 7.3107066 -14.317822 -10.09127 0.12532206 15.702318 3.5220406 -2.729294 13.912512 7.8381057 26.03384 -16.157839 -1.6971136 4.3059163 13.155277 2.0720086 -5.447277 -2.9106028 15.038966 -3.2075765 10.646135 10.724358 14.905123 13.26344 -15.696177 -1.5991216 -8.254386 3.4330347 4.0282497 1.5643137 11.030226 29.041222 -21.199463 2.039094 -18.880192 -5.0956197 14.846899 -4.115211 -5.260728 6.110023 18.606808 22.10826 27.48142 2.1127474 -29.526443 -0.74968815 14.907164 -34.53906 33.521835 23.447685 -3.3476608 25.797575 22.25995 -6.6465993 -20.681913 22.520071 31.98209 -2.6047313 12.800313 2.610886 37.022804 15.919485 -7.011602 -3.6446288 5.499035 19.988749 35.555073 -35.433956 -12.277917 35.496258 -30.663914 4.400587 18.375956 -0.21832061 -28.009108 6.9011407 -12.78715 9.021334 23.028011 29.06697 36.01801 -12.560319 -21.548313 3.5092204 -26.626068 -15.5901575 15.986267 -8.844225 33.65383 20.759687 -18.576199 3.8597136 9.786683 19.22838 10.285878 -5.3126745 -0.9055388 -6.6687193 35.159584 12.21148 -13.145273 -14.399822 2.274537 -1.4685962 -10.346273 -1.065531 21.599886 5.9143386 -3.6909385 -4.6163974 6.9540925 6.0460014 16.778173 21.656607 0.7819923 -5.37804 -4.5626044 10.025907 3.8072472 1.7809103 2.911269 0.02045358 -13.22543 -10.748592 15.028211 17.816975 4.0127935 -4.7522125 3.248517 -4.2430563 11.678687 12.150731 -0.17811552 4.3562117 6.3370156 -5.270693 2.0395703 10.215154 -11.546476 6.5797467 19.334938 -4.973981 -6.8363147 -2.8413384 -12.874539 12.0345955 -31.66827 -7.114759 -10.620355 0.9618348 -3.6698635 5.3104715 -0.8041198 14.093726 -11.547097 -8.717035 -1.1943612 1.8991824 26.746277 -3.8828154 -7.448276 -4.1830697 4.201361 -3.45772 1.6209164 -7.3072066 13.815351 2.4336696 3.6227283 -11.4107275 -7.334554 6.623848 18.815714 6.3805823 4.0916786 3.023744 -1.3421655 5.113767 9.708158 -27.331268 -11.891006 -7.0389757 -2.4176257 -13.857934 -5.8780813 -6.3870206 10.67526 -4.0028744 10.419942 -3.667985 15.270832 -8.844665 -5.306121 1.4854811 13.391909 -0.35757288 20.037678 16.107847 -7.2455792 -15.938309 7.160784 -2.1803732 -3.515228 -6.705966 -11.204758 -1.5443028 18.750092 -5.3823843 1.6440214 -6.91626 14.238026 0.8731048 20.003222 -2.1484687 18.573292 -4.9763556 5.7379646 -22.078695 3.389451 7.8311486 9.879185 11.357445	(2E)-tricosenoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E)-tricosenoic acid. It is an alk-2-enoyl-CoA, a trans-2-enoyl-CoA, a monounsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E)-tricosenoyl-CoA(4-).
5284512	9.37569 12.509422 -1.9218984 -4.4453073 -7.732494 -19.126648 -7.2021236 -0.088225774 12.35615 14.941493 10.417504 -9.047074 -10.501114 23.91304 7.5572114 2.7543004 21.198769 -6.9364257 -33.399662 17.518097 -11.950722 -25.62476 -21.530756 -0.06609303 -20.657915 0.99483097 -1.4559577 27.709955 2.879972 -11.704659 6.387402 0.14293042 -2.018498 13.844485 29.526993 -2.744629 -6.1099944 15.861888 -7.972335 -4.221199 -18.058155 10.043035 15.200673 -1.6151713 0.010145202 -5.7180676 3.8360538 -0.72805065 -2.204646 21.188076 13.113044 -14.950184 14.232296 -2.7647579 14.657463 10.236397 -6.7470055 15.769693 -9.683654 0.454131 12.14632 -11.884642 -5.6984425 24.543535 -9.254952 -5.3325024 7.569435 9.916056 5.919059 -10.510153 -9.518883 3.780087 -17.550274 5.893717 6.6148686 -10.993751 -19.648134 25.051052 7.185944 10.618954 -17.342585 -6.231227 -0.72682387 13.693296 5.8284063 -15.064888 12.982312 -7.997726 24.884016 -10.672342 2.881215 0.13573806 -6.353745 3.1202347 -10.397936 5.16986 3.8425455 1.6716229 -0.3807503 -10.256528 8.989068 -17.0069 -21.17933 -1.0385365 19.216934 11.964017 -11.458301 -16.66081 -9.605232 17.234938 -18.368618 7.542249 12.1281595 -0.6189183 23.567173 -14.299922 -4.006186 2.1361854 16.445553 11.947909 8.712556 7.1806707 -14.257119 -6.299584 16.080683 -32.938225 26.95022 9.485339 -16.799042 14.786368 3.0427527 4.9228253 -26.551506 18.604866 27.519484 8.968096 13.261671 1.5988362 16.73857 22.580305 -11.037071 -0.19142729 -0.7518298 6.2217684 13.917366 -7.0916343 -13.294875 20.824368 -16.414 0.5125968 1.4935915 4.4711604 -16.20372 3.543378 4.065899 1.6296299 23.060434 11.993955 19.590752 -8.805152 -24.0455 1.8363078 -16.726885 -2.8902261 -12.442297 -5.1289754 34.506 12.69475 -19.823853 -6.796939 8.133316 14.599769 5.5229774 0.93124264 -7.420982 -3.3516996 7.613904 19.433594 -3.2545688 5.4420805 -12.964971 9.111601 -18.328081 -0.07343913 4.6806836 -4.7613125 -3.1791005 -5.031352 5.8719535 1.0515473 11.947385 12.180477 6.997524 -1.6436263 6.346504 6.025076 9.229073 -1.8168993 3.2558873 10.752344 6.042087 0.69025433 10.975141 21.69135 14.12051 8.654594 3.007236 -1.1560092 0.8339257 15.066642 3.9842024 -5.811247 -14.598711 -12.750276 -2.5705552 10.657555 4.84911 -6.104966 -3.9967375 -0.92184424 4.881636 -10.377422 -2.9723074 5.7872567 -0.9581421 -18.769161 -12.643526 2.5560582 7.400735 7.464475 1.5298529 -0.407493 11.875445 0.44504228 0.049609974 8.247284 10.501931 0.24631165 -12.666575 -17.00105 -11.21155 -4.448503 -8.089457 3.5559251 -0.16708404 -2.0095477 1.843236 1.8817508 -6.3610973 -13.78407 6.9969044 3.9365141 -6.140893 7.542023 4.2279396 15.239571 5.4625354 -16.83325 -0.6868402 6.1358204 -15.881249 -1.0705057 -6.105796 -1.740215 -6.306055 -9.084817 4.0130854 -0.4626859 14.932344 0.07649615 1.2013701 -4.1309867 -3.1513577 6.543993 22.936092 2.8823857 -3.186134 -7.4955535 0.35247433 -3.9444814 -14.191394 -11.427621 1.7119485 7.454295 3.5762026 -20.13964 -19.878977 -7.466874 20.568895 6.0463014 2.3995633 -9.42881 30.549303 0.14965335 -2.5737865 -26.856491 -0.52773 -8.074643 5.279043 11.699907	3'''-O-acetyldigitoxin is a cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end. It has a role as an anti-arrhythmia drug, a cardiotonic drug and an enzyme inhibitor. It derives from a digitoxin.
56842347	-0.8781737 4.867738 -0.8471124 -4.0148745 -1.3746294 -8.9122715 -6.787249 0.32685602 0.14186294 2.9173832 3.860334 -5.926057 2.0628357 7.468088 3.7707105 -1.2566916 6.2415934 1.3033311 -10.57331 5.0506926 -2.349636 -5.863636 -1.4525197 -7.758105 -2.463522 -0.8880579 1.091972 9.642658 -3.2942255 -3.8119073 -0.0371916 -3.136828 1.2691705 5.4582367 5.2071767 3.3024874 -1.3290665 6.379655 1.3234146 1.2321112 -2.8639028 1.5970557 1.4654951 -5.133181 -0.8273809 -5.467723 2.8715103 -1.559058 0.6330397 8.271297 7.9886775 -0.9436901 4.1835113 3.8187637 1.1532019 0.7703481 -4.2943177 -3.1226373 -2.145123 -1.3719186 -1.7837176 -5.2431846 -3.6258569 6.480911 -0.05775068 -0.57450306 1.8418342 3.0053005 1.8027925 2.2636461 1.7540096 2.0573983 -3.9711704 1.6653285 -1.2737706 -4.733057 -9.776917 11.080945 5.409203 8.165438 -1.3869029 -5.0014567 -0.070139304 3.2605846 2.6776764 -3.092221 -0.29941124 -1.3496642 11.334151 -5.066668 -1.461021 -0.40716612 2.106346 1.9391687 -0.8545229 0.20596658 2.3532665 -0.15201576 -2.3887053 -1.4502263 2.9970381 -6.1079197 -8.654615 -3.259434 3.9140267 2.3141863 0.8517047 -7.3155413 0.5830165 2.9410875 -2.9707873 -1.344552 -6.381929 -0.78170186 6.687951 -3.4653466 1.1928923 0.29384863 3.4406137 5.467606 4.8618994 -0.116538726 -5.9012213 -3.0309255 7.4323635 -12.172823 9.628401 4.8611465 -2.5131404 4.633845 5.2347593 -0.29982552 -7.623982 4.7661834 10.565626 4.7935247 -0.43425685 -0.1843602 9.003647 8.682975 -3.985045 -1.1113889 -2.5860476 2.7262492 10.658448 -9.373951 -2.9293873 5.3468375 -7.263765 1.882558 6.086854 -0.98376775 -11.940674 2.6948435 -2.7193806 2.3381593 7.4594264 5.1196003 6.6563764 -7.2567296 -9.299446 2.0089629 -1.6246631 -4.551555 6.40493 -2.879437 13.561964 6.882408 -7.659165 -0.60193354 1.9360881 5.745367 5.711108 0.9910925 0.39885503 -1.4509751 6.419922 5.1997757 -4.0230446 0.56643695 2.991663 -1.1479802 -9.751384 -3.6762328 3.967686 -2.8149734 -7.25861 2.8283858 1.148291 3.4880528 5.714707 2.997889 1.765002 -0.35666668 -3.6940186 0.38867265 7.3208404 0.28464752 2.0426004 0.9871758 -2.9351864 -5.6122565 2.076575 6.782884 -0.5502586 -1.1691432 1.7916915 -0.40228277 4.1315346 4.532343 -1.4451723 2.5201619 1.7488191 -5.2519164 2.3261693 1.7135135 -3.7112577 0.2674575 2.4966094 -2.4125135 2.6105714 -4.2925773 -4.758861 3.0613728 -9.418236 -2.167448 2.8924186 -0.7369204 -0.89326113 -3.2576532 5.5513206 6.2925677 1.0185398 -4.034077 -0.9574548 2.0269861 2.8192208 0.09970026 -3.4254594 -2.6008599 0.14299151 -2.901834 -3.931529 -0.11139755 1.0460631 -3.7335067 1.948808 0.060153533 -3.2441735 0.17664953 4.8337064 4.4730663 -1.1134338 -0.5519765 0.3037684 1.315671 3.6119094 -7.973797 -0.61021674 -4.427814 -0.9928644 -5.8319755 -4.3187313 -0.048114866 -3.9347034 -0.668411 -0.14542234 1.073168 2.9599116 2.0545075 -0.06287208 -2.9133105 2.6289806 8.442403 7.0354457 0.108267084 1.4953855 1.8344239 1.2867076 -0.858727 -9.908549 -3.57714 -4.5431943 4.0480223 6.33603 -3.8067555 2.218838 -1.9124234 7.167997 0.16019458 3.4385264 1.2512 9.472975 -0.7437047 2.8463511 -7.0854435 4.306631 -3.8152788 2.092527 7.4771814	Oleuropein aglycone is a secoiridoid that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2R,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has a role as a neuroprotective agent, a TRPA1 channel agonist, a mTOR inhibitor, an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a methyl ester, a diester, a member of catechols, a member of pyrans, a lactol and a secoiridoid. It derives from an oleuropein.
60158906	-2.7551181 2.9200566 -1.9266299 -1.5794723 0.3255783 -6.935141 -5.957651 2.3632338 -0.02225089 1.2722849 6.943974 -7.4568753 -0.47855997 10.764272 6.2609615 -1.4395016 5.3947673 0.32218575 -11.049134 4.660367 -3.1509464 -4.0464315 0.7413255 -4.822873 2.0315611 -1.7644918 -1.2894604 7.391817 -2.0069296 -2.295438 -0.050373137 -1.0094917 4.3071055 2.451902 1.3448795 3.494079 1.1146353 1.7033228 1.599716 -1.1099275 -0.2824021 1.8148795 -1.1176941 -6.5520425 2.121595 -2.8433201 7.3138537 -3.9040112 1.2930204 5.590758 5.8555746 -0.4311129 2.4195573 3.8737812 -2.1174452 1.1767936 -4.888146 -5.4644623 -3.9763455 -1.281345 -2.236567 -1.7897785 -2.0916991 1.5332384 -1.193578 -0.2495929 0.36838824 2.6034265 -0.7259044 4.2921963 1.8193315 -2.0872593 -0.45088243 1.6819725 -1.9821646 -3.864949 -6.2822404 9.444036 7.007358 7.0085573 0.61188126 -4.7212863 0.3219064 0.14212787 0.13564561 -1.1086621 -1.0057772 -3.0530899 8.13107 -3.4246495 -0.98563594 -5.9496527 -0.1454808 0.2716815 2.397408 1.1072705 1.2249186 0.05980523 -4.0329676 -0.02611716 -1.8363352 -6.6604238 -6.620306 -1.7708161 4.890217 2.350166 0.70771265 -4.8459496 2.4974012 -1.8203584 -4.4713497 -1.0496696 -2.855341 -0.6288402 7.1099534 -3.634675 1.4986011 -1.0275917 2.1591418 6.39004 3.504375 0.9519264 -4.76037 -2.4394162 6.712627 -5.7912626 4.535988 4.260165 -4.895104 2.1982718 3.1208267 2.0554986 -6.7046013 2.2745628 8.398192 4.6002064 -1.9830601 -4.183104 1.7412332 7.5698566 -2.4552124 -2.9304304 -1.5731357 5.6959643 9.262722 -4.260113 -0.41803178 1.0057254 -5.343889 -0.07138851 7.84483 -3.2346969 -12.676557 2.935992 -4.064931 2.0814772 4.683064 0.8434149 0.27896452 -7.2980757 -2.8614602 0.52585965 -1.7174932 -3.4828172 9.25455 -3.1292 10.352686 4.9424496 -2.8901064 -4.122402 0.6916397 2.2662005 5.3608537 -2.1485367 1.5871377 -0.47436032 3.9541352 0.3272848 -4.531583 2.2610557 4.995203 -2.1078906 -7.426939 -2.8111856 3.2813408 -2.0623374 -5.5792303 3.0870788 -0.18357566 0.88862073 4.4863157 -1.6709901 0.21735235 -0.094813555 -6.174603 -0.7779421 2.9878855 -2.1239343 -1.7457769 -1.3895324 1.3365774 -7.73517 1.5624782 3.7471905 0.39113334 -0.16859472 -0.65945923 -2.0316691 4.7702837 2.3150861 -2.9576616 5.073035 -0.05088313 0.06913075 3.3814154 1.6163522 -1.0486676 4.5782514 -1.9463086 -3.8767323 1.8470798 -7.4283595 -4.6131334 -2.1954546 -4.8309584 -1.4707989 7.614967 -2.3236706 2.3619933 -4.4021845 3.8918493 8.4240675 1.3118869 -1.335529 -3.822483 -0.6082931 -2.2209487 0.94351935 -0.9222465 -2.4925125 0.48450947 -5.7374554 -4.369045 -0.5335472 1.8587056 -1.6848212 3.441975 -0.3575616 -2.950729 1.9519148 0.5315626 4.568144 3.9880838 -0.46839312 -3.5485685 -0.9274693 2.3000941 -5.5346985 1.6219987 -6.1575193 -0.88736105 -4.976015 -4.2408 4.5006514 -5.7702594 -0.121540636 -1.7868445 0.6896452 0.79871595 5.2451158 4.846513 -3.0354533 -0.05894869 8.95598 8.7055025 -1.6905572 4.516793 4.881064 1.9496355 -1.5476165 -8.67315 -6.235318 -5.8166366 6.1711874 4.1873536 -4.459561 3.4301083 0.013110921 6.7886963 1.2988448 0.5466095 1.0536882 7.079065 -1.9452116 2.1518066 -3.3238025 1.6790848 -1.2508048 2.5340753 4.030382	Globosuxanthone C is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy group at positions 1 and 8 and a methoxy group at position 2. It has been isolated from Chaetomium globosum.( Compound class : xanthenone) It has a role as a Chaetomium metabolite. It is a polyphenol, an aromatic ether and a member of xanthones.
73481	-2.7244644 7.29637 -5.2311587 -1.6300339 -1.1138995 -14.608225 -14.209246 -1.0734816 -3.1129658 2.4614615 12.893623 -15.267049 -0.69100904 25.876127 10.452574 1.7955939 11.716893 3.6434658 -15.900098 12.762866 -7.2675056 -3.0225074 -2.708868 -10.416102 -0.60238636 1.7495708 -5.3286552 23.522203 -3.4290583 -2.9315817 5.230346 -4.8604283 10.50145 9.886026 3.4583614 3.849309 2.5414858 2.7833278 -1.4837646 -5.79347 -4.061247 4.899913 2.6263015 -10.516814 6.5923576 -12.482379 14.8088875 -13.314453 5.359645 6.157128 8.304268 -6.906996 7.928608 4.5536003 -2.9349062 5.0584393 -11.084515 -4.337991 -9.30133 -4.322443 -4.0164156 -2.7687356 -9.427349 8.37727 1.8319845 -6.5882735 -0.049575843 3.0960174 -2.4995565 6.0843024 2.2806158 0.74762297 1.8847172 -0.9593853 1.1815201 -7.195601 -13.5180435 20.625038 18.259413 13.375569 0.9340541 -8.214779 -1.7855399 4.4606957 3.310591 -7.0654583 -2.1224205 -12.625739 24.344309 -10.602477 -2.7880983 -10.793167 -1.6550963 -1.2802495 1.2423257 9.05784 -2.3761091 2.479611 -6.6955595 -1.0948173 -0.033190258 -18.777292 -14.829218 -3.075593 9.762801 6.903039 -1.3648498 -13.152947 1.7133883 6.536258 -5.1451893 -4.4868608 -4.622487 -4.143641 19.36723 -9.152515 3.3252282 1.202225 8.146264 10.639515 5.0324464 0.95682853 -5.1565557 2.5687892 18.608328 -18.474396 15.349354 10.815043 -8.594581 7.9849396 5.2076197 2.1796527 -19.903599 4.905723 18.832363 10.698893 1.2832457 -1.9034736 3.196856 14.225804 -7.19808 -2.5806081 -0.6141436 7.2870774 13.243418 -8.735781 -6.702499 4.7610154 -11.639579 4.9091744 10.935404 -7.5061235 -24.184677 4.0125103 -5.312938 1.698052 9.212909 -0.7063782 2.4542973 -12.913334 -9.542005 0.58615285 -9.684379 -6.444304 9.256917 -8.700614 18.435532 11.423069 -5.575367 -9.437062 -2.0740669 3.7372606 10.984587 -3.9424338 3.3856363 -3.4093027 1.4633052 8.280514 -9.691785 6.3662586 9.263042 0.48000008 -12.323028 -8.062151 10.098742 -7.255965 -10.372326 5.3326454 -1.1260144 6.688217 8.176267 -5.881489 3.6808817 -1.0782145 -10.374512 -0.045161366 6.1136994 -6.9209113 0.8555106 2.4083447 13.226902 -13.3862095 6.92715 3.9023104 6.3662863 3.7257733 -1.9590774 -4.378556 5.4280896 5.918366 -2.7124734 8.507755 1.4959222 -1.9937098 8.401022 5.0259314 2.1120148 3.5339177 -5.9508314 -3.7387657 14.639756 -18.291279 -9.792932 -5.413154 -9.674538 -5.955204 8.912825 -9.801327 1.1034657 -4.869838 8.159406 12.430579 7.789015 -3.8308787 -1.3619558 2.297837 -5.3470063 3.608443 -2.399285 -4.5331593 -2.0604234 -16.532484 -11.493274 1.2541493 -2.5245087 -3.0787382 7.4867826 1.7537243 -6.2328334 -0.02334126 2.5571835 15.48829 12.62651 1.385509 -8.002016 0.15053365 7.345168 -10.369673 0.96847296 -12.272754 -5.5125456 -7.333136 -10.437625 4.502441 -18.144625 -2.6456242 -4.9622984 2.6743836 3.718766 10.382152 4.74862 -10.799006 -0.31692988 20.051897 18.44917 -10.943856 6.3337526 9.288879 -3.3826754 -5.711586 -25.387375 -10.361768 -15.746685 14.106977 9.312687 -11.966381 3.6499803 -0.61573625 13.222672 0.8031231 0.34675008 0.239625 18.51567 -7.1396856 4.1817575 -10.976878 1.986589 -4.0733657 4.0887785 11.580838	Fangchinoline is a bisbenzylisoquinoline alkaloid that is (1beta)- berbaman which has been substituted by methyl groups at the 2 and 2' positions, by methoxy groups at the 6, 6', and 12 positions, and by a hydroxy group at position 7. Isolated from Stephania tetrandra, it has been found to possess neuroprotective and anti-tumour activity. It has a role as an antineoplastic agent, an anti-inflammatory agent, an antioxidant, an anti-HIV-1 agent, a neuroprotective agent and a plant metabolite. It is a macrocycle, a bisbenzylisoquinoline alkaloid and an aromatic ether.
56927700	-5.767746 12.886544 -11.691099 -14.318481 10.742111 -24.626041 -38.711006 7.2511787 -12.682714 2.3366747 43.209743 -39.465313 -6.583039 55.71929 19.897158 -7.35887 15.522125 0.60338557 -55.128094 26.990196 -22.377768 -25.845863 -6.2947717 -25.221031 -5.28366 5.1058617 -11.360053 44.731094 -7.051249 -27.968424 1.3957669 -16.480799 19.27041 24.323261 7.2889385 29.21688 2.2330182 29.183395 8.463689 -2.735324 -16.147104 -0.1250678 -5.909625 -24.942667 2.4980261 -8.6175785 41.668747 -35.492523 7.6836076 12.771682 30.83842 -13.110034 29.889498 10.560768 7.305327 4.301875 -15.948438 -12.338962 -25.102388 -9.248032 1.3268609 -10.854338 -4.204044 17.240913 -6.445296 6.341175 9.835065 12.523856 -3.3224425 3.386444 7.778782 0.7588804 -8.675614 -0.74536467 -7.2794304 -4.563386 -29.08967 40.51389 41.467445 43.9051 -1.9740843 -21.226648 -2.7982085 13.54233 8.485291 -14.295971 -3.4698882 -7.0314054 47.54887 -9.638266 -19.519062 -19.861443 0.018097064 -3.2937713 -4.178688 16.698202 3.39063 3.7611716 -17.993908 7.6132526 -0.1596115 -31.167019 -24.21994 -11.086216 4.08828 7.63505 -0.8064566 -30.193363 14.006734 18.614136 -22.95552 -12.747515 -22.91418 -7.1264157 41.318012 -3.7168322 5.1210184 8.3337 11.503925 27.284378 27.099463 -15.079511 -16.28269 -1.3372836 29.92197 -50.548992 41.795666 36.073235 -11.062325 15.424392 15.269893 -5.3074036 -45.620655 18.918858 36.658978 30.878908 0.49339473 -17.48676 23.757448 31.382748 -13.124324 -5.5915775 -2.0034945 13.314007 39.034203 -31.347094 -11.09898 19.220114 -30.070288 -1.8424855 31.611393 -14.408296 -56.985825 7.6590576 -9.491477 6.359005 17.310982 0.5097505 12.669935 -25.912975 -13.878116 7.411597 -24.022577 -18.247961 37.293156 -27.56903 38.007202 34.907948 -14.715011 -7.612701 6.4150524 13.221823 29.186357 -2.7896178 15.612505 -7.2642603 29.348595 7.664154 -21.37358 1.6331495 27.004599 2.7360988 -28.084423 -25.231457 21.414316 -2.4400518 -43.545868 26.247524 -5.053135 9.762474 42.291203 0.3485031 2.1497927 -5.001347 -23.84836 -13.055675 8.1198225 -5.0116005 -0.13244441 -3.6913185 8.200348 -27.08918 5.166273 7.652327 3.785657 13.468669 2.1691577 -11.194169 21.022036 12.235634 -15.730666 26.751572 4.6719913 0.6562613 21.509098 5.0659246 -3.5518062 11.930027 -10.108243 -6.0368133 20.99774 -28.794067 -33.404045 -20.285217 -21.91286 -8.781832 26.81677 -26.8643 12.177631 -19.86308 18.187649 38.78837 10.184847 -16.292068 1.5798119 6.6183267 -4.2430553 5.860379 -5.245712 0.9988986 3.4941363 -29.070396 -22.713923 5.3479543 -4.9494457 -14.136642 23.486681 12.102631 -24.67966 -0.66617775 10.917879 34.38329 35.483868 -2.4927692 -23.218666 -3.5027761 20.512533 -12.034625 5.382954 -44.06537 4.984575 -20.468203 -23.204075 16.808857 -23.959606 1.5110632 -10.249829 -3.063301 10.747578 23.127213 4.1855583 -14.0727415 16.03541 47.65857 52.47532 -25.884861 13.580925 22.339178 -8.58247 -12.699399 -47.886353 -28.037193 -24.356033 36.21405 22.130865 -11.889418 20.815649 -7.304982 18.485094 -6.761614 18.509819 10.887647 33.54691 -26.589958 20.583212 -30.7597 -4.670697 14.352944 4.567019 27.045786	Sodium green is a quaternary ammonium salt that is the tetrakis(N,N,N-trimethylmethammonium) salt of 5-({[4-(13-{4-[({3-carboxy-4-[(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)methyl]phenyl}carbonyl)amino]-2,5-bis(methyloxy)phenyl}-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl)-2-hydroxy-5-(methyloxy)phenyl]amino}carbonyl)-2-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid. It has a role as a fluorochrome.
11218563	2.7408996 3.5689821 -4.099311 -1.1294253 -3.3311598 -2.335152 -6.168657 1.0574015 1.408188 6.6481757 3.344552 -3.7270365 0.2290294 11.680452 4.2633915 -2.0694313 6.292303 -1.516528 -7.166883 4.145753 -3.1745963 -8.261849 -4.423165 0.42396745 -2.0857682 1.3644794 -0.27274317 8.195732 -0.22257873 -6.016685 0.077470556 -1.2902563 -0.40671518 4.2308254 5.064105 2.07539 0.1121029 3.0949917 -2.933617 -0.91588396 -1.0394766 3.1268997 8.443376 -3.964615 -0.16040725 -2.6113555 2.2005208 -2.366207 -0.5069926 4.2055893 5.8103757 -4.23401 4.615785 1.2186801 0.81067264 3.4474845 -0.5697087 -0.15158887 -1.6068643 0.18481563 5.309883 -3.2555413 -3.3338313 3.4027517 -2.4368153 -1.733215 0.4629525 5.7444057 -1.9147842 -1.0323507 -0.57345325 1.6534044 -4.068299 -2.465159 2.0205379 -3.063004 -0.955125 5.193103 4.384726 5.095536 -0.0053467155 -1.1172544 1.7546335 4.534176 1.1345726 -2.986467 2.0614252 -4.370286 6.8209515 -3.992259 0.3470169 -0.20225832 0.16524151 0.11202562 -0.04919856 3.7598207 -0.102888934 3.0593557 -5.204772 -2.284134 -2.0451555 -7.7857924 -4.610374 -0.061515618 4.9865155 1.0988337 -1.2444047 -5.332125 -1.0768851 1.7991797 -4.1691403 0.32747802 -1.4002589 -1.7596234 4.268705 -2.0740962 2.213401 -1.0595766 3.1026142 4.513698 3.139968 0.044533372 -1.4765079 -1.5341324 5.4925685 -7.073205 5.8808684 1.0612476 -1.80489 5.0682964 4.301184 2.5482202 -5.467618 -0.14882746 6.551873 3.530157 1.6117969 2.1499772 3.6400127 7.722553 -2.6506977 -0.8272225 -2.477274 1.6946499 3.5087316 -4.6455894 -3.4430044 0.74485946 -3.4180424 -0.0739175 -0.12606226 -4.500911 -8.0652 1.5515047 0.7790326 -2.5215614 3.194107 2.2492907 1.7254755 -3.4477158 -1.8890638 1.9024891 -3.1344543 -2.4358783 -0.7504957 -0.27917627 4.1005044 2.4393692 -5.3949423 -2.5307212 1.1020298 3.6554325 1.5280268 1.0029645 0.37777534 -2.261609 0.16268502 4.242121 -0.42663828 2.278666 1.91286 3.3521888 -4.7000895 -2.3651867 1.9043065 -2.1547315 -8.188722 4.340251 -0.14583038 2.0794463 3.8989651 2.3682659 0.1515767 -1.8576598 0.25610358 -0.6512519 3.5226912 -0.96254337 0.93947875 1.5073166 0.95466405 -4.5333347 1.6268965 4.098268 -0.17857653 3.1154504 2.9258144 -3.2799754 3.6057467 3.1646843 0.35517627 4.495041 -0.80438536 -1.447777 1.4076009 0.1337724 -1.6967273 0.7332707 -0.5123666 -3.2557676 2.074735 -4.667424 -2.5056791 -0.24883908 -2.2395058 -4.4734435 1.7808836 -0.1093011 1.4015425 -0.90779513 2.1873238 4.900188 4.2672586 -5.3536844 1.4994953 0.9974437 1.4409419 -0.94169825 -0.42823964 -6.72861 -3.1440094 -0.77370256 -3.6317546 1.2578244 -3.518267 -2.401898 1.1539966 2.0504 -3.0302694 -4.470573 0.12117691 3.9537377 -0.11018111 0.24181664 0.8878188 1.7130574 3.8693497 -1.5326648 1.3630413 -1.7490076 -3.6496396 0.46295506 -5.617936 0.7607907 -5.388503 -2.1467247 1.660408 -1.4699193 -0.22214797 0.80894256 1.2516593 -0.1518192 -2.427712 5.291662 2.6566703 -4.375675 2.239052 4.322564 1.454079 -2.9314985 -6.743437 -1.7453222 -0.9116936 3.7795515 3.035588 -3.8060408 -4.2944174 2.2710617 3.9083545 3.4380815 -0.02882646 1.0063231 7.5598774 0.2821998 -2.907052 -6.564333 3.846936 -1.1860249 -1.064938 4.818141	5-hydroxyzerumbone is a sesquiterpenoid that is zerumbone substituted by a hydroxy group at position 5. Isolated from the rhizomes Zingiber zerumbet, it has been found to inhibit lipopolysaccharide-induced nitric oxide production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a cyclic ketone, a sesquiterpenoid and a secondary alcohol. It derives from a zerumbone. It derives from a hydride of a humulane.
6993184	-0.56967777 2.2506146 -1.1280088 -4.488185 -1.1266057 -3.784661 0.23159538 2.3665674 -2.0475707 -0.05473458 2.0278072 -5.144195 0.19312441 -1.1759539 -1.6008117 -2.5015595 -1.0892826 -1.0020672 -5.311484 2.8286557 -4.4138355 -4.0338907 -1.8448832 -3.8450584 -1.7640436 1.4181725 1.6173489 1.9853357 -2.4031687 -4.201365 0.7305968 -2.2375693 0.65521973 4.4214697 2.8881173 3.231226 -1.1394492 2.4742596 -0.024718137 4.265824 -0.8507597 -0.2312627 -1.655273 -1.4218348 -5.0705223 0.1649459 -0.005610816 1.3725648 -1.32878 3.7140498 2.8970075 1.15028 0.4885975 2.275382 2.5495043 0.0024767742 1.9250478 0.21187651 -0.01600551 -2.101644 -0.6572503 -3.4404917 4.272183 4.5766025 -2.9852095 2.5755873 3.0135994 2.2694345 -0.047811754 0.911348 0.42462677 3.5922608 -4.8289423 -0.4563866 -2.673882 -0.871516 -2.6955945 0.90919405 0.7807752 4.2143507 -3.9602728 -1.6110234 -1.2768737 3.157895 2.5525787 -2.5432014 -0.30658194 2.0490682 4.272132 -0.48522583 -1.3975803 0.37389013 -0.47269803 3.0934565 -0.3089791 2.2407963 0.92458737 0.28190202 -1.9471722 1.2783003 1.8264309 0.70507336 -1.7918433 -1.7769195 -1.141277 -1.4893682 -2.0316432 0.0037853569 -1.1307193 2.093747 -2.5780828 -2.503811 -4.242125 0.52818376 -0.1431818 -0.98414123 1.4105256 2.913102 0.80752414 3.695573 1.0277432 0.24216393 -2.764986 -0.084216 1.0427822 -3.0681052 5.5731664 5.1326656 -0.911425 0.5544918 5.62101 0.004461989 -3.3740861 2.9581263 2.7432218 -1.1089907 -1.6112733 0.6878535 7.534912 -0.3984857 -1.1111887 -0.376815 -0.08846161 3.036975 4.762718 -6.709934 -2.1056979 3.0168626 -3.0316377 0.709717 0.8077052 -1.3124018 -4.415411 2.3357654 -0.14109848 -0.14280207 3.4877331 2.6464643 3.5459795 -2.1604729 -4.241052 0.3015608 -1.6630101 -3.5890543 0.5986109 -3.08058 5.3406725 2.8489635 -2.2126777 0.022525527 -0.8157022 3.1772294 0.9419516 0.70732003 -1.0682738 -2.0321898 6.549146 4.465094 -5.3734612 -6.638331 2.9628782 -1.1423063 -3.1327913 1.9279746 3.6655319 2.6994994 -1.6844727 0.8743646 1.6625305 3.3272557 3.543754 4.3285065 1.1925907 -3.5079956 -0.8464259 -0.24733427 1.0146289 2.2700238 1.4480913 -1.1604735 -3.1495717 -0.7236726 1.3145317 2.512694 -1.1028745 -1.1844184 2.0989413 1.1277671 2.2581282 1.5587747 0.8187033 -0.24145195 -0.35151663 -0.37931544 1.180103 1.7633171 -3.27316 -0.09755218 2.7924588 0.7002782 -0.87605405 1.8270991 -2.9745946 1.9941435 -6.2057147 0.98191357 -1.9755082 1.7379069 -3.8984203 2.9127805 0.6757475 2.63276 -4.1732903 -2.8349319 2.1537414 1.0744497 2.472186 -0.10724441 -0.477758 -0.4780431 0.48833308 1.1120821 0.89043534 -0.43712845 1.1424824 -1.6806917 -0.9037709 -1.1390829 -2.2251682 0.90745276 3.8026915 1.3983659 -0.24011225 1.5283809 -1.6773671 -0.3617505 3.9503236 -1.8516446 0.7733996 0.23908696 0.31884712 -2.8771074 -1.1083841 0.5318749 1.7577168 1.238911 2.4641583 1.1006315 3.3111181 -2.0703764 -1.4583972 -0.79432636 1.9355924 2.2040277 3.7003312 -0.36664835 -0.14202388 0.40826958 -0.6029673 -1.3155134 -3.990452 0.4695696 0.29671943 1.6399751 4.430475 -0.59804887 0.043767825 0.77070385 2.8116157 -0.43363202 6.0996275 -1.1542232 3.2821915 -3.2361488 -1.5566058 -5.0361958 0.17913757 0.7044682 2.084954 1.644744	N-isopropyl-L-glutamine is a N(5)-alkylglutamine where the alkyl group is isopropyl. It has a role as a bacterial metabolite. It is a tautomer of a N-isopropyl-L-glutamine zwitterion.
944	1.0864476 2.574482 0.6107547 -0.8211258 0.098173514 -2.2681477 -1.5518942 0.9260471 0.43229526 1.0807567 2.9075658 -1.2235148 -0.1966756 0.005264258 0.34733948 -0.27449292 -0.9424894 -0.21197954 -1.554674 1.0338959 -1.7539195 -1.826067 -0.74183875 -0.7934039 -1.602632 -0.011275038 -0.35621357 0.3756885 -0.4757392 -0.7570663 -1.0878646 -1.102457 0.69329894 0.5408173 0.41277075 1.4293602 -0.49541417 1.6264008 0.38388008 1.043804 -1.3648589 -1.5204998 -0.4456531 0.56655955 0.1242934 1.4827762 1.605543 -0.87767667 -1.5955267 -0.41029623 1.8541554 -0.61943513 1.0361238 1.1953913 1.1277677 -0.1459026 0.4537741 0.264504 -1.7311702 0.256013 1.2183807 -0.30037108 0.16734205 -0.73775554 0.47416502 0.6001084 1.3994099 1.0882365 -0.17184515 0.09395617 0.5086194 -1.216426 0.34254897 0.5403483 -0.52987707 -1.5841004 -0.070141025 0.12689571 2.5922446 -0.5941239 -0.25201964 -2.2017615 -1.3446553 0.024959277 0.66099036 -1.7147655 -0.48069456 1.1091392 0.46226537 1.3016707 -0.044087388 0.17747979 -0.11204706 0.25686118 -1.1354333 0.67593414 1.4646368 -1.2481711 -0.5136316 0.157707 0.30130273 0.62412083 -0.9594953 -0.48611215 -1.0062478 -0.35996515 0.063606724 -0.59652567 1.6383413 -0.18226019 -2.4109135 -0.28937417 0.6577044 0.47857273 0.6127162 -0.29622287 -2.4865446 -0.63091505 0.34878668 0.7876553 1.8334483 -0.38546395 -1.7495786 -2.4128942 1.2912099 -0.23203671 1.4060072 1.1299295 -0.7243076 0.21204221 -1.6023762 -1.6229737 -1.1696332 1.0689565 -0.20175427 1.0632371 1.595089 -2.4868016 1.8545974 0.18916303 1.434502 -0.40371835 -0.0756686 1.041407 2.1699958 -0.30706233 0.015650734 3.0376756 0.003461197 -0.11392432 0.5880662 -0.33881253 -0.700173 -1.6222878 0.62842214 0.5560044 1.460125 0.21031384 -0.22659434 0.9847804 -1.0956354 0.49889457 -1.5521913 0.3253998 0.5219866 -1.176786 1.9325725 1.3186823 -2.16461 -1.4628242 1.2239145 1.2069652 1.1507417 -1.9689243 1.5266342 0.12229257 3.215538 1.4942791 -0.43888015 0.5884941 -0.33200687 -0.17587145 -1.9446216 -0.7956166 -0.3140772 0.75203633 -1.3846796 0.9041283 0.52828246 -0.15349036 1.3693651 2.1058505 -0.42498767 -0.40072882 -2.9863176 0.30729213 0.80955815 -0.69202745 -0.56003535 -0.19503888 -1.780907 -1.2003602 1.5266931 1.3912038 0.13994974 -0.5245908 0.6094764 -0.26903376 0.79962885 1.7739272 -1.3396701 1.0440637 -0.385771 1.0805408 0.38673472 -1.2795405 -0.031284638 -0.18841976 -0.5777431 -0.15448382 0.5428586 -0.49755678 -0.62216794 -0.42279053 0.024912149 -1.3390648 3.0061045 -2.1407743 0.74849164 -1.7019551 0.0029355884 1.5531116 0.63839203 1.1091106 0.62790364 0.11743303 -1.2982736 0.91350985 0.27837005 0.5718441 1.166774 -1.4423497 -1.3435969 0.657867 0.8510968 -0.2989897 1.7800721 0.6840388 -1.2414598 1.0281397 -0.22743553 2.0198255 1.84633 -0.52161485 -1.7937741 -1.3291233 1.1779559 -1.8897775 0.5303289 -1.7869346 1.2100163 -0.45775342 0.87693983 0.49847823 -0.47597197 -0.87263006 0.14144304 0.93980885 1.5379902 0.9177258 1.128957 0.68186915 1.898047 2.0283225 2.782512 -0.63051116 2.1007764 -0.39185947 0.47506168 -0.066843644 -1.3138583 -0.670274 -1.299804 0.33819315 1.7037716 -0.83335334 0.012683697 -0.32489333 0.18095 0.25695232 2.6531968 0.66072273 0.6258784 -1.7058736 2.2490034 0.15829329 -0.32188067 -0.055213362 1.4310614 -0.07324441	Nitric acid is a nitrogen oxoacid of formula HNO3 in which the nitrogen atom is bonded to a hydroxy group and by equivalent bonds to the remaining two oxygen atoms. It has a role as a protic solvent and a reagent. It is a conjugate acid of a nitrate.
11308890	7.088303 11.245083 5.399462 -17.509182 3.7213717 -11.20406 -8.428125 13.964682 -13.202623 8.617374 14.591875 -18.004759 5.087328 -9.477554 -5.0550776 -10.466865 -1.5197735 15.738526 -21.479216 -3.0094519 -11.285171 -6.125585 2.9356759 -30.402481 -5.852515 16.910051 0.73812133 20.966722 -15.155685 -13.471335 2.6486247 -12.837569 -3.8492815 13.30486 16.83417 13.223921 -12.096115 33.427166 -4.1164203 17.793877 -5.7318654 -20.874664 -1.9962804 -7.8127294 -24.341595 -0.8623902 -6.80808 9.347558 -2.5122094 15.615239 18.114302 9.926011 13.998207 13.767241 11.387128 -17.944263 3.8494697 -4.358253 0.7078854 -6.7817597 -5.247433 -26.131977 1.2043972 30.76024 14.588965 2.3280537 -1.0669477 -4.017895 11.631403 -4.606927 -0.6518891 -4.3774714 -12.223326 14.952994 -5.8186436 1.1695552 -4.1192536 15.446136 4.2056065 4.480228 -16.42606 -3.7272344 0.8856198 17.56275 5.7698293 -0.08937403 8.122373 9.025046 29.858986 -16.64382 7.3641143 15.905149 14.753194 -2.4807003 1.2876925 -3.4371336 5.9453335 -1.5647926 14.994768 17.40921 12.963554 10.481564 -11.862513 -1.6300926 -23.970558 12.748321 5.09436 1.0067542 8.018787 22.849686 -9.962514 13.122139 -20.962767 -4.0505753 1.6321968 0.5233552 -5.222968 9.904123 15.181904 21.666643 28.536842 7.785495 -13.944256 -2.5886986 10.691262 -37.484123 18.01303 27.000751 4.7280183 17.402775 28.373922 -17.660845 -9.572064 11.38248 17.943836 -5.480221 10.35722 8.676863 31.942492 0.91010606 -16.92729 2.6526341 -0.48164064 10.804114 26.528133 -37.960323 -11.936552 26.089254 -20.34737 3.5566068 7.2416506 0.5685834 -16.624943 6.568322 -13.053784 9.258941 14.564478 26.156075 37.585342 -2.955118 -26.942436 5.815903 -13.958471 -18.61665 18.688477 2.5051155 14.715454 24.160847 -13.324493 18.950695 11.93933 21.394753 -4.8466516 4.155381 -6.3500347 -1.6510834 33.46549 12.3202715 -30.575253 -30.925655 3.975114 3.670131 -11.765265 4.084622 17.478626 11.5382395 -5.817786 2.8409152 12.604988 21.77911 4.6052732 32.42742 -5.751257 -1.3436766 -0.7894343 1.8865703 4.543992 18.13559 12.668928 5.1692777 -17.961435 -2.1996567 8.13599 9.059002 4.2745852 -18.301996 2.8467147 1.291536 0.20025851 3.022825 -12.506411 -2.178487 14.404491 -23.65309 1.3279521 -2.6665974 -16.32294 -6.5364714 23.373735 -7.77626 -8.616282 16.683783 -15.055023 12.675898 -45.60995 7.2590523 -12.636958 1.5415812 -16.728289 17.170265 2.9638796 5.596884 -13.692898 -14.34969 2.9959164 3.4736955 30.187136 -0.07118474 -11.832654 1.3709296 -2.5902388 -6.500802 8.740621 -6.2258763 6.6620736 7.928628 6.7790136 -5.2703834 -9.63859 19.984982 15.199497 -3.3107824 -4.1507344 2.3835392 4.6615953 -7.7045846 15.896075 -18.421227 -16.393393 -10.797169 5.493811 -14.672035 -1.3833061 -11.811838 15.013285 -0.56862116 0.18526287 -15.826166 18.566664 -8.464326 -13.41381 -10.047821 4.9689755 7.3216724 1.784977 29.028671 -10.965922 -11.392519 18.799208 -10.253603 -13.533998 -1.5510758 -8.328466 -5.8189936 21.129103 12.5118475 5.4447803 -6.1683474 15.677017 14.20758 21.414236 7.0432262 15.880045 -0.43103597 10.835519 -17.229616 14.394635 -1.6751047 9.539597 13.268897	1,3-dipalmitoyl-2-oleoylglycerol is a triglyceride in which the 1- and 3-acyl groups are palmitoyl while that at position 2 is oleoyl. It derives from an oleic acid and a hexadecanoic acid.
11660820	2.449741 10.274757 3.6758754 -7.8401384 -3.0634358 -7.7710643 -7.5665636 -0.06954631 -10.880612 8.071531 15.709004 -6.9606056 3.8621523 1.7984202 1.9474297 -3.0657825 6.259436 6.7547035 -14.430629 3.9847808 -1.0002067 -0.9601288 1.2157657 -9.23823 -5.6348457 4.833823 1.8900671 12.437746 -4.60687 -6.8138676 1.2719257 -7.642681 -6.0314684 4.1044044 16.44368 8.372198 -1.0224555 10.856032 0.553583 5.6388254 1.6163998 -10.62652 -2.9919696 -3.2529662 -9.569168 2.7960672 -0.26092818 3.9804375 -4.0911884 7.5659394 10.157057 6.6254554 8.380698 5.633639 3.5709724 -6.2948523 -1.4962299 2.123801 -0.9855734 -5.292069 0.05619894 -10.781125 -0.00015645474 13.835222 2.381213 1.6780663 3.7480178 0.22085828 5.7308497 -10.624912 3.8973088 -0.5758765 -4.375925 1.7661977 -1.9281118 3.4639869 -4.290999 10.703746 4.932588 3.1543374 -4.9110765 1.1167065 2.3164828 11.835355 3.962489 -0.23459557 -0.12945107 0.5966258 13.544373 -9.846784 3.02895 2.1078172 8.492885 -3.0387335 -2.4656286 -0.6515151 -0.32613006 2.216053 1.6541383 3.8002648 5.7420397 1.0245807 -6.8492336 -1.8647803 -9.081102 5.497192 -1.0444939 2.112744 5.0302277 8.2576885 -5.510719 0.24049741 -12.020751 -6.451889 0.11750786 2.710169 -10.595578 9.1751585 7.504901 9.387673 15.528921 0.6492264 3.022551 0.71650237 11.10658 -21.350275 11.823562 16.67255 -5.763675 12.560019 10.563668 -7.4934773 -6.0568104 4.5534625 11.205098 -4.2272735 3.8217075 0.33794975 14.531177 6.0752892 -4.7368784 -0.26469222 4.1457367 5.057099 11.673362 -17.537622 -4.2372847 12.555335 -9.517502 -0.643401 -0.21732229 -1.6066649 -12.358625 2.526529 -2.693684 2.1379504 1.3301771 10.491788 17.55958 -4.6819177 -12.399644 5.5478363 -1.9350073 -5.870857 10.604578 1.3645757 4.9943233 10.779106 -4.574355 7.5235696 1.1929775 8.219136 -0.30062276 3.9017339 -0.89874935 2.613636 14.625811 4.8601694 -8.38987 -5.8837843 -0.5187112 2.6429336 -5.63975 0.751172 7.9757504 1.7397039 -3.4493387 -1.1547267 5.5670147 7.289986 2.7200089 12.882145 1.6417794 -1.2996997 3.2199175 6.3145094 8.425051 4.872409 6.3311186 3.5868793 0.46414673 2.1495883 3.5793955 1.0425688 5.640939 -5.5593996 0.46144578 -5.911925 2.8526297 -1.5439181 -4.513723 3.034691 7.699912 -10.130117 2.8919096 -2.7002902 1.6141429 -7.6392603 8.195599 -5.273519 -4.5452857 11.201901 -6.834978 5.851292 -18.46391 5.726028 -9.844278 -0.81991965 -5.6971674 5.687213 7.539962 2.5537066 -1.3708303 -7.1733356 4.1329284 0.69553995 12.555671 -2.6773381 -11.168054 -7.04459 -2.859631 -1.707764 2.505777 -3.2017355 0.91267294 5.4630322 -3.4195104 0.41635463 -4.663996 14.567276 10.599683 2.6516838 -1.9725891 0.85002804 6.7397923 -7.3183165 11.030473 -3.8161469 -9.976014 -5.3038177 4.74033 -6.108021 -3.0037746 -4.1197553 3.6381943 1.5964525 7.7336006 -3.4235275 10.234419 -3.7699842 -5.613954 -1.896881 -1.0903074 2.3882847 -0.03902197 16.949091 -1.1034727 0.40290618 9.351478 -4.96089 -7.593276 7.669807 -3.9213407 2.8073738 9.207194 8.838344 1.4969704 -6.8666153 8.326606 7.9549637 5.2137747 1.2581632 7.409936 -2.5461247 5.6120396 -3.6464915 1.8691615 0.6007552 1.1030769 2.5524507	2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycerol is a monoacylglycerol 20:5 in which the acyl group specified at position 2 is (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
86289567	1.2664558 12.282247 -4.2325683 -5.7562685 -6.3999367 -20.334385 -2.334649 0.03310149 7.495007 8.517694 10.00428 -10.335168 -8.754121 22.30315 10.66757 1.5702207 17.573975 -3.302062 -37.163033 16.934406 -8.6146 -22.102098 -9.245735 -6.165679 -9.078322 0.8512068 -2.4040375 20.581612 2.620758 -12.569121 5.2876487 -2.2624133 -0.104944065 17.23156 23.695807 0.27449012 -9.663799 16.295498 -3.0549715 -6.274002 -13.402996 7.3757606 2.3285873 -10.902551 2.319027 -4.8348236 5.401939 -2.240147 3.0455217 23.834538 14.009844 -12.058252 14.304265 4.3693976 12.511546 7.428863 -11.443573 5.821193 -11.993656 -1.9440153 -0.37530452 -5.179873 -5.4055777 21.22439 -9.127608 -4.7200265 6.4100766 10.94595 -1.0365844 -1.5740459 -1.9249297 2.4330103 -17.064402 5.5274477 -0.020827718 -12.236511 -24.617582 23.283613 13.552855 16.889849 -14.667579 -7.4342623 -3.4656532 9.2186775 5.9999256 -7.8988376 8.034163 -7.6162195 20.392159 -9.444191 -1.171476 0.520811 -5.439351 2.2931504 -6.256594 4.5330844 6.4001493 2.2072399 3.7253652 -7.749881 10.4605 -16.901802 -20.715866 -1.8149695 18.683332 8.366596 -5.105195 -11.840519 -6.023526 9.3707 -15.469846 1.0122576 1.7034502 -3.1187181 23.181969 -12.567472 -0.06761606 3.9814987 12.376126 11.124479 12.573394 4.790972 -16.365118 -3.8681285 18.58978 -30.99778 25.446909 9.172408 -15.567795 10.731787 6.5721855 1.3747364 -29.745373 20.007662 31.050768 12.038409 7.7483983 -4.363556 14.775948 24.421286 -12.937327 -2.497772 -6.8926115 3.2795968 22.88748 -7.880293 -11.732487 17.63171 -20.203924 4.368138 13.305192 2.675886 -26.928518 6.818404 -4.3239217 2.2360759 24.46358 9.666357 12.269625 -15.063916 -21.370672 1.4794167 -14.874196 0.27583575 4.859971 -7.1665144 38.654972 18.794836 -19.335333 -7.0818005 8.17217 14.640125 10.147966 -0.8655473 -4.171053 -4.0400534 14.016046 13.713826 -5.7982903 5.3320174 -7.2114544 1.7611014 -17.13986 -1.6150297 2.6736546 -10.045399 -8.911225 2.1070871 2.6407652 -0.6800819 6.15623 9.218207 3.570021 4.402061 -2.64013 0.36518782 7.3871965 -4.049522 1.3676361 8.445096 6.603448 -8.957177 8.081569 17.404718 9.7656555 1.8710254 -1.4726312 -0.86234695 3.0826192 10.441507 1.4862149 5.94488 -6.348263 -6.3254185 0.33968207 9.54081 3.2084725 4.372337 -1.0548685 -5.12565 -0.3746727 -11.662318 -0.82174736 8.423412 -11.751639 -13.101257 -5.0372467 -1.8932775 6.9995537 -2.5664668 10.337868 9.754571 6.6764107 -1.3218007 -5.0179176 5.660799 5.283148 -3.1470237 -12.351959 -12.879131 -5.525835 -8.1531105 -7.9749417 0.8703374 3.4909997 -3.9903593 5.9823666 -4.758941 -4.5297847 -8.298256 7.440631 6.0462084 -2.4098573 7.3640804 6.5503244 7.393137 5.9260345 -20.361713 0.22213778 0.32663172 -9.641725 -8.451331 -8.944411 -1.4645842 -3.7099617 -2.0490482 7.78742 3.4566603 12.797236 4.4832554 4.7274776 -6.655893 2.502137 10.601606 23.67896 3.6508505 3.154545 -1.443372 6.446536 -0.836055 -16.16625 -15.001919 -4.6688294 13.162421 9.944348 -16.913443 -3.469564 -8.055336 19.797066 4.777108 0.073012054 -9.370616 28.332932 -3.6435554 2.0689301 -23.47966 4.42289 -4.956973 8.602057 12.8068	2-deoxy-alpha-L-fucosylaclacinomycin S is an anthracycline that is aklavinone having a 2-deoxy-L-fucosyl-(1->4)-2-deoxy-L-fucosyl-(1->4)-L-rhodosaminyl moiety attached at position 4. It has a role as a metabolite. It is an aminoglycoside, an anthracycline, a trisaccharide derivative, a member of phenols, a polyketide, a methyl ester and a member of p-quinones. It derives from an aklavinone. It is a tautomer of a 2-deoxy-alpha-L-fucosylaclacinomycin S zwitterion.
60726	-2.2500207 4.012803 -3.1994338 -3.1439373 0.878887 -7.473519 -4.1638904 5.6087036 -3.4520473 2.570984 2.0880296 -6.892611 0.9106627 4.6096525 2.8257055 -1.9036027 3.171299 0.71461 -9.66131 2.9261267 -5.1513305 -2.2204053 0.017804224 -8.228292 2.2974513 -0.6766365 -1.3617668 6.703332 -2.2027225 -4.7030497 -2.1017516 -2.137331 4.7083707 3.4866571 -0.26597923 4.9487505 1.8720503 3.4479768 0.09499941 2.3638709 -3.6657093 1.7422395 0.63853204 -4.4304233 -4.301503 -1.1652533 6.119885 -1.7102437 -2.2111695 3.709094 5.833546 0.4475604 3.6493895 5.138632 -1.3206347 -2.1870582 -2.9419308 -6.444138 -3.4949918 -0.9931215 -0.89562637 0.317093 0.29182452 -0.43190408 -2.8494828 3.1221333 -0.15673943 -0.12879518 -1.0352066 4.2010612 1.6084987 3.0303955 -3.1879811 0.8004457 -2.2261312 -1.3804803 -4.299456 3.0479145 7.837884 6.482862 1.6784953 -5.268609 0.08555856 0.25785628 -1.3479213 -2.346579 0.5054365 0.33746716 4.9042025 -1.1747469 -1.1355538 -4.5268583 0.06544272 1.5196568 0.23411043 1.3526108 1.1304632 -2.3075802 -6.135192 -1.213576 -1.7211388 -2.599789 -6.3252544 -3.7723494 2.7278385 0.50676507 0.41167662 -3.6495373 2.214156 1.884253 -2.7658057 -3.4714859 -5.155346 -2.0151732 5.6896567 -2.5295284 6.07342 2.2937083 1.8525794 5.890574 1.4089621 -2.7743938 -5.932356 -1.8320216 5.6289744 -4.5614543 4.8801236 5.597225 -0.28726637 2.4673812 6.8983107 -0.17149287 -7.822786 2.7505164 5.741677 2.8033795 -2.4710853 -4.4862995 3.9674568 4.839278 -2.2566397 -0.9055848 -0.38711393 4.181404 9.176088 -6.338565 -1.7634943 3.1479187 -6.9568996 2.206268 7.7395678 -5.147508 -12.114878 0.5791043 -1.5106239 0.19781618 5.7777 0.03248997 1.4391539 -5.5782447 -1.912909 -1.8652043 -3.474884 -3.1800632 4.5131526 -4.6452746 9.384512 4.02216 -3.0488389 -2.2146053 -0.06423865 -0.9473963 7.981147 -1.5451767 4.5138974 -2.6945841 4.9738173 -0.020274665 -4.0812306 -0.98355544 8.428045 -1.8349409 -3.925633 -2.6869369 5.332315 0.7024967 -7.189719 1.8449686 -0.53072417 0.7910753 8.355208 -1.6370208 -0.055008017 -1.3369688 -7.482756 -0.7120032 2.8054984 0.33707806 -0.79479784 -2.1318793 -2.3028572 -9.18755 2.4010623 2.5883942 0.7259619 0.6050057 1.3064353 -2.3283405 6.5727987 3.4068959 -3.0498145 8.564149 2.5964367 1.8253707 6.459174 0.77990556 -3.5381942 2.0716138 1.4035044 -3.5473797 2.3428383 -6.0386844 -7.6346774 0.6744736 -8.3056 1.2719738 4.83457 -2.446953 1.3044367 -3.3985965 3.0403101 8.115267 -0.3533724 -1.3735591 -1.9551638 0.95959735 0.058349863 -0.14842173 1.173255 0.23471133 1.8823285 -4.7495666 -2.8984296 1.9336299 -1.0713233 -4.1393547 3.9771109 1.447981 -3.969144 3.4875243 3.9989882 5.1083446 3.0333402 -0.22354735 -4.8117905 0.73715067 4.2103696 -5.7918262 1.8742481 -6.7354026 -0.76563126 -3.6397467 -3.6922126 2.2166305 -6.3155165 -0.78037214 -0.63874274 1.2886117 1.2042788 2.7537096 2.152482 -0.67033243 3.0712767 9.468564 9.326623 -4.472922 1.9949557 3.6257153 -2.357648 -0.82450193 -7.1383047 -6.845908 -4.3481193 3.3057384 2.0063727 -4.498529 4.902131 -1.1323309 4.1791525 -2.3442345 4.1735587 0.14072658 6.180831 -4.402798 1.5027318 -4.1343546 2.8736055 1.6801627 2.7154412 4.0738187	Bromfenac is amfenac in which the the hydrogen at the 4 position of the benzoyl group is substituted by bromine. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction. It was withdrawn from the US market in 1998, following concerns over off-label abuse and hepatic failure. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of benzophenones, a substituted aniline, an aromatic amino acid and an organobromine compound. It derives from an amfenac. It is a conjugate acid of a bromfenac(1-).
23978	0.0010226461 0.06717984 -0.043098755 -0.024398204 0.06772841 -0.10795188 -0.16437744 -0.013704741 -0.044220023 0.08949498 0.15810196 -0.09263139 -0.048949786 0.14418498 0.15748604 -0.0642872 0.111124486 -0.01960084 -0.22785664 0.084295556 -0.072284065 -0.027439635 0.04564515 -0.010832312 0.013660373 -0.06915241 -0.037699237 0.029060306 -0.047427 -0.088998884 -0.0330522 0.023194833 0.034508005 0.043098677 -0.01986257 0.024875684 -0.0044278405 0.063329 -0.066054344 -0.010318044 -0.084166 -0.05447025 -0.005294613 -0.00507967 0.048611443 0.020420741 0.18511552 -0.14777702 -0.0636754 0.07254625 0.10794095 0.036110397 0.1559552 0.04766434 -0.015539664 0.14858973 -0.10749651 0.020595832 -0.122232676 -0.0025965276 0.14771202 -0.067748696 -0.07008937 0.0074773543 -0.08707325 -0.04068211 0.03656651 0.11832492 -0.048969485 0.08259442 0.036392894 -0.03798128 -0.09696265 -0.02882559 -0.08710815 -0.02942962 -0.103435434 0.103154145 0.2234256 0.18546599 0.08866084 0.01197796 -0.086894855 0.08058579 -0.05362686 -0.06482948 -0.07546518 0.0033982673 0.14641553 0.04023374 -0.055117313 -0.113837816 -0.105778396 0.009442326 -0.03501201 0.11202974 0.013355196 0.010386448 -0.07221972 0.08453355 -0.018534174 -0.1649233 -0.16496564 -0.05579164 0.12710242 0.022138545 0.012103017 0.017772302 0.018332675 -0.04566662 -0.17245094 0.009688912 -0.0062814415 -0.07570886 0.18841372 -0.08834718 -0.0034784896 0.011701394 -0.04546464 0.17616881 0.15174173 -0.10732384 -0.11514748 -0.04157167 0.1449665 -0.09639496 0.18989982 -0.008382762 -0.021471592 0.089144304 0.037076302 -0.04238096 -0.11836125 0.13246842 0.21485835 0.04973294 0.02464356 -0.21337384 0.013465303 0.16354536 -0.14251727 -0.03140371 0.017538926 0.019996952 0.19787785 0.025634544 -0.08986896 0.039618246 -0.09571108 0.009907723 0.15771645 -0.0987414 -0.11390693 0.03449035 -0.061948955 -0.039537586 0.117153294 -0.06731767 -0.043584585 -0.0870093 0.062884524 0.00036708516 -0.09964609 0.03976461 0.10692154 -0.093780614 0.2025306 0.08410518 0.013930613 -0.11622284 0.0076010036 0.02444858 0.12648311 -0.01361431 0.05839857 0.014830231 0.11531384 0.07266343 -0.10212986 0.0026754804 0.05794869 -0.020783912 -0.11658847 -0.129406 0.06688122 0.0033569394 -0.1440698 0.14963514 0.042383447 -0.049047116 0.20069794 0.04187431 0.010690876 0.10143734 -0.099226795 -0.06391581 0.10756758 -0.09247754 -0.029918313 -0.0059024873 0.075295754 -0.27374923 0.096000545 0.09560229 -0.014455161 0.036684748 -0.02705652 0.010378233 0.09841742 0.08786687 -0.12403127 0.17738742 0.06713881 0.07471845 0.13544613 0.018511286 0.034821514 0.09785642 -0.1603188 -0.036232416 0.08265036 -0.23245448 -0.060687676 -0.070009634 -0.04552997 -0.09791806 0.114197165 -0.09763305 0.25709748 -0.065417945 0.082538 0.13705325 0.06519175 0.1142156 -0.06545609 0.00075981265 -0.0970894 0.08468508 -0.009350663 0.010289527 0.09565518 -0.22325182 -0.16302863 0.03425054 -0.0031388365 0.0121548595 0.17915428 0.020130571 -0.0804461 0.024056949 -0.021928083 0.1316003 0.1658942 -0.005392024 -0.17802343 -0.014809925 0.05219974 -0.114319816 0.09758436 -0.07063299 0.032620866 -0.037750404 0.0021219312 0.04740663 -0.111702584 -0.059569605 -0.011507937 0.082497165 0.057399802 0.15916081 0.14822447 -0.11546986 0.056328822 0.33140606 0.24876708 -0.096717924 0.10510959 0.09804953 -0.041958645 -0.037998084 -0.15589371 -0.14374164 -0.15218425 0.16383368 0.1665107 -0.15079175 0.08247793 -0.021881059 0.122500055 0.018520525 0.1322629 -0.026359344 0.13409173 -0.060812417 0.044493575 -0.046939243 -0.012176156 0.093135476 0.1888142 -0.012854236	Copper atom is a copper group element atom and a metal allergen. It has a role as a micronutrient and an Escherichia coli metabolite.
11659465	2.9903054 5.498811 -1.2525492 -1.8362112 -1.3041551 -7.152574 -5.767275 2.30055 -0.22916967 6.532919 0.47469756 -5.8482747 -1.9856663 4.2189813 -1.6051142 2.3270128 3.9977007 0.6938859 -8.4093275 3.6024916 -6.3116817 -5.303091 -5.318702 -8.676289 -5.774799 7.7306256 2.4247966 10.654457 -1.7413226 -5.2652836 1.4439893 -0.67861664 0.12828396 5.917164 7.5622506 -2.0834332 -4.4680533 8.806882 -6.2217827 1.0580106 -6.8491473 -1.9571344 2.9769628 1.7463716 -4.8695254 -4.582405 0.9096409 1.5552586 -1.2872763 6.8376184 4.2639995 -2.6733842 7.184418 -0.2577048 5.549159 -1.5788407 0.73957 2.9282262 -0.993581 -0.15140855 2.5619488 -7.349702 -2.266907 9.443837 0.29252806 -3.0588565 1.9777589 2.6410918 4.802534 -5.4960313 -3.1147096 3.8197124 -4.2496185 2.96929 2.3497396 -5.9314294 -6.0586405 5.315691 2.212024 2.7249377 -3.0388424 -3.1244614 -1.4547017 5.128155 1.2648885 -6.1741514 5.2146487 0.9002161 10.187066 -4.674751 3.5789077 2.7091537 2.0936701 1.4033169 -3.4093523 1.355796 0.8797225 -1.0854614 1.0512141 -0.7107455 3.0629103 -2.237291 -9.966547 0.2622345 1.8793167 3.8666105 -4.383727 -3.05326 -3.3094714 8.245707 -4.9173274 1.6492603 1.753018 -0.34059677 4.2999225 -5.1463904 0.32279113 4.357153 4.7677693 5.5965157 5.1527996 2.753518 -5.8186016 -3.3207095 5.022937 -11.481103 9.751148 6.3747344 -3.5489242 7.9157243 7.386528 -2.448425 -5.5465717 3.862197 8.188007 0.10973941 7.2226534 3.1437826 9.008598 4.44859 -6.65141 3.1075099 1.7784235 3.7146313 5.9203997 -6.336812 -3.8990464 8.117722 -7.0915213 3.366817 2.0887074 -1.5683718 -6.003448 0.23394674 1.1420581 0.056888748 9.344515 6.598831 10.11683 -1.6538782 -12.37715 1.6889796 -5.4491963 -4.6466184 -5.3895698 -2.827709 8.531466 5.795728 -5.8869286 1.9590826 0.09642152 3.4175184 2.8096602 2.5148396 -3.0163627 -1.9895494 6.185469 8.804727 -4.989266 -1.5095924 -0.6726377 5.6270833 -6.721916 -1.1309779 6.2719646 0.9031709 2.031041 -3.0298367 4.8669343 5.5347033 4.8758492 8.581839 2.5527997 -1.0519154 -0.20349935 2.458607 2.968295 4.6643777 4.6588187 3.7280524 -0.8358941 -1.3331627 4.9248123 5.9189935 4.7243915 0.6795769 0.8995202 0.85110426 -0.36196563 3.5270023 0.85134166 -1.9026675 -0.8290998 -6.9172206 -0.09561229 2.199878 -1.161202 -4.195327 2.9916654 -3.4099386 0.15686925 -3.8134675 -4.3269677 4.8437505 -5.255819 -3.940231 -6.5009346 0.95044833 -3.3739157 5.4175806 1.2455932 -1.5900759 0.49889818 1.0833688 1.4948683 2.1267924 6.37865 3.4165387 -1.9140491 -1.8312466 -3.7659364 -3.732163 -1.9948254 1.7022749 0.067563325 0.2215575 1.2186297 1.7392536 -0.38146448 -1.9272616 6.697994 -0.034954995 -3.9803236 4.136005 0.86333674 4.264133 5.302546 -6.372095 -5.9984245 2.0404282 -1.200462 -1.6844746 -1.0565089 -2.705158 -1.3508232 -1.7363281 0.22261095 -6.674206 4.908818 -1.7072492 -4.977549 -3.0019011 -1.105644 2.232665 6.8247166 3.5012252 -3.8716965 -5.8046436 -0.15307167 -4.090299 -5.6042295 -4.2083282 0.88872683 -1.6506513 3.4096005 -5.2518077 -5.719395 -3.9732087 8.206098 3.6102426 2.7779477 -3.2574077 11.14735 -2.4365873 0.0241182 -8.427471 3.7679896 -2.3874824 5.4174123 5.1868796	(+)-pentacycloanammoxic acid is a carbocyclic fatty acid consisting of octanoic acid which is terminally substituted by five fused cyclobutane-rings ([5]-ladderane). Ladderane fatty acids can be found in anammox bacteria. It is a ladderane, a carbocyclic fatty acid and a saturated fatty acid. It derives from an octanoic acid.
73563	-1.5631905 5.588073 0.2408275 -3.2277222 -3.1546824 -7.6767464 -2.533385 1.4909209 -1.4501724 0.48927534 3.2235284 -6.291378 -2.0206692 1.2858301 -0.9865405 0.11451417 -1.1929111 -1.6425288 -9.381294 3.967107 -5.3059363 -5.2920747 -1.5804073 -4.154445 -2.0898545 2.593794 1.1694499 2.106835 -1.4237003 -5.642588 1.3132455 -3.233947 -0.543042 4.0310664 4.1174126 3.2382255 -2.3079526 3.5866463 -1.9791871 3.2786312 -3.4804373 -0.2625004 -1.6558942 -1.7841085 -3.3891478 1.3708372 -0.59376234 3.2758946 -2.3687153 4.989058 3.6885486 1.6144614 0.75699675 1.5331987 2.728863 0.83017194 2.210791 2.9012818 -1.1589305 -2.743754 -0.37352926 -5.1075416 4.924105 5.027811 -2.5865216 0.81791234 3.8946152 1.2406971 -2.4095051 1.0780118 1.564475 4.4309382 -3.455961 -0.17377816 -3.1665971 -0.5827969 -2.7421153 1.616429 0.62458754 3.5969088 -3.5859852 -2.9988537 0.025001302 2.6985319 2.5345633 -4.4149194 2.1967764 3.1841226 5.387966 0.5873245 -0.8990337 -3.44976 -0.9602632 1.7672725 1.3898817 3.975182 0.054465786 1.1099468 -3.1003447 0.55897385 3.795774 0.51174694 -3.1468177 -3.6458173 0.7064674 -3.4126592 -3.1794066 4.6789045 -0.9262784 -0.4253121 -1.095047 -3.7814317 -3.128555 -0.81939834 2.7775865 -1.9955356 -1.4260483 2.8745468 2.5700295 3.5400293 1.1568766 2.112313 -5.7952375 0.051682517 0.6778291 -1.5049503 4.266111 6.4286532 -2.896097 0.005370602 3.1168742 3.0610735 -3.70226 2.392764 5.821162 -1.5500646 -1.8421266 -0.51829976 8.424794 -0.42891493 -2.367398 -0.7462718 0.4356162 3.0703275 6.9772515 -6.3147793 -1.4993215 3.1932375 -1.5557947 1.0700043 1.3321948 -0.39754266 -6.4010754 2.0648158 1.7021067 2.0770054 4.8726277 3.6669433 4.2837906 -1.7499536 -3.3575175 -0.30959484 -1.3400164 -2.949116 1.2208183 -0.92341375 7.675881 -0.061031986 -0.7558526 1.905017 -0.58358794 4.5437136 2.3750749 -1.6356623 -2.555809 0.69615215 8.119882 5.9715295 -3.6649802 -6.2567368 -1.035495 -2.1683393 -5.588718 1.7221537 3.107818 0.88411885 0.15810344 -0.6823334 3.9826105 2.5181458 3.431486 3.8655283 1.4566951 -2.0027075 0.632663 2.009893 2.17034 1.7864012 0.02409339 -2.1518219 -1.3377371 1.6723495 2.4057593 1.5338088 2.832272 -0.61881083 -0.4375103 -0.1285083 2.5835474 0.69703215 4.1536727 -0.6129397 -0.67708546 1.9230167 -0.13904741 2.6131887 -2.7999556 0.780166 4.3276653 -1.8046699 -1.5197266 0.6281839 -0.5130484 3.3611522 -5.592308 -0.4855765 -3.3104577 2.4310186 -3.7250376 3.8809686 0.5592675 3.1486635 -2.1133964 0.018112227 2.4108715 -2.6007893 1.8199015 0.33612704 -3.30329 -2.4343603 -0.5205633 -0.34158105 1.2550753 -0.743145 4.6838202 -0.042762294 -2.6760676 -1.5518159 -1.8369921 1.5482656 4.0367594 2.1383848 -0.6480254 4.002489 0.0267272 -0.784288 2.0197616 -2.5971496 -0.53675944 2.6209023 1.1068571 -2.8550844 0.10088802 -0.49786487 0.87393314 1.003061 3.3947642 0.44744575 3.9406946 -3.4172506 1.0759649 -0.64024645 -2.8616168 0.055672646 5.889365 4.316983 -1.1639769 -2.888358 0.16596356 0.03374213 -1.1316738 -0.1563322 1.2336893 1.5607307 6.6646867 -1.6450745 -1.5048474 1.3820039 3.9959657 1.4268177 3.809886 -2.2018378 5.4663124 -6.0037556 -1.7979374 -5.8652816 -2.4269452 0.4432879 3.1901503 2.369943	2-amino-2-deoxy-D-gluconic acid is hexanoic acid with four hydroxy groups at C-3, C-4, C-5, C-6, and an amino group at C-2. It has a role as a bacterial metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2-amino-2-deoxy-D-gluconate. It is a tautomer of a 2-amino-2-deoxy-D-gluconic acid zwitterion.
64993	-0.68919265 7.3103004 -2.1556122 -2.4211059 0.20301418 -2.5150201 -4.1040998 3.472319 -1.3274709 1.0012085 4.2891483 -5.5591583 0.57982284 9.932752 1.4220473 -2.8776937 2.6312423 1.3101716 -9.851352 4.808519 -4.6070747 -2.0661414 -2.761775 -6.713284 -1.9090474 -0.31616104 -0.64883506 7.707635 -2.7412748 -6.1429796 -2.1170058 -1.6440797 2.3851657 5.490987 3.7440622 5.278379 0.9240664 3.93388 -1.802512 -0.49383622 -1.0421703 -0.119373105 2.809093 -3.307069 -4.988624 -0.4919024 5.887544 -1.3041046 0.6865342 1.6322192 6.8154583 -1.1538533 1.9125484 3.5133958 -1.6855927 -3.9045057 -0.18054342 -6.093358 -4.0135684 -0.7304322 -2.828771 -0.34384906 0.7252708 4.41473 -1.9476995 2.3570008 -1.7835732 1.8061535 -1.8099401 1.4887624 1.1821969 2.1499546 -1.9957705 -0.08882721 -2.9490592 -1.2343242 -3.0840702 6.9866138 4.6467614 5.0230603 -0.7444639 -4.559324 3.349099 1.8752809 -3.2493033 -0.96733356 2.8619647 0.4493272 7.8758416 -3.966433 -2.8223326 -3.1850393 2.4262497 1.1853695 -1.4749271 1.7993009 0.09114732 -1.1150767 -2.8361988 2.0192802 -1.7698867 -1.3446972 -5.431706 -1.9414995 2.1701477 0.4063779 3.1139412 -1.7306647 0.038225017 4.116724 -3.3275373 -3.7378945 -5.0997744 -2.7273824 4.4219356 -2.9289837 2.3077836 0.52633786 1.588188 6.405948 2.9677336 -0.3200989 -8.20324 -2.2279184 5.5891943 -7.172169 7.978507 3.2282412 1.1526172 3.2943807 7.2317476 -1.8189037 -7.9891453 4.3347015 8.304277 3.1637707 0.639927 -1.3739637 4.833309 7.348405 -1.4382259 0.097694606 -0.047203347 4.647609 10.778887 -4.0051975 -2.8519971 6.9082637 -5.549331 1.1750331 8.099798 -1.6047409 -11.54881 0.90687984 -2.3497946 0.10637537 4.852121 2.2471464 3.0691066 -7.0362005 -3.7374244 -0.19605955 -8.478386 -3.3160121 4.3500433 -4.8295608 10.693027 5.3246956 -3.7193174 -0.4816503 0.49608397 -1.0762862 5.7637696 -2.626571 2.6813145 -4.1315966 6.8017063 1.1288922 -4.0285907 0.32143733 3.776778 -0.9049687 -3.676984 -0.93350846 3.0473554 -0.8465946 -4.4862504 3.6764078 -0.22778153 -1.1754303 7.436925 2.0528193 -0.73062253 -2.5494063 -4.4925666 0.0017322749 0.38300684 -1.4571056 -0.5580082 -0.5646379 -0.5979649 -7.4222045 2.0133655 4.3398004 1.8424066 1.9339586 0.92176473 -4.035405 4.67823 2.4047003 0.28134447 5.6956043 2.5964866 2.3538473 4.0920043 0.7760195 -2.5814128 4.811051 0.09252208 -2.2634537 0.9275907 -7.484482 -5.2601037 -1.3555561 -9.222141 -1.4076471 4.586341 -4.71414 0.6887949 -4.6965065 1.8570989 6.7250233 1.0228685 -1.1837432 -2.7671032 -0.9420132 0.99860024 1.1918217 1.3596042 0.39120898 2.2458553 -6.562091 -3.8014011 -1.566438 0.58286375 -1.9592843 5.6445518 -0.3506183 -3.7699795 2.5706234 4.546134 3.5014172 4.9131374 -1.0445912 -2.6034777 -0.46752185 4.0267134 -6.1422944 -1.4999678 -4.9724545 -0.0032989234 -3.4019167 -6.6705866 1.8333721 -2.436305 -0.24720961 0.48952 -0.14252278 1.3039517 2.0068648 1.8609813 -0.8519059 2.8192863 5.4352174 9.135215 -0.27669626 2.8719783 0.87178075 0.1922788 -2.7195702 -5.4421377 -6.2902956 -5.354344 3.30755 5.0439215 -1.2344345 1.579175 -0.5976466 4.4750633 0.9301232 0.46697187 2.1556704 7.5032196 -3.7619724 4.086864 -4.090137 1.1982614 1.3954747 0.55925834 2.6425412	1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine is a pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a pyrimidone, an aryl sulfide and a primary alcohol. It derives from a thymine.
6450808	-1.4776436 0.28998113 -3.5568514 -6.0300603 -4.458121 -5.841309 -1.9176648 2.0750566 -0.70911485 3.3070803 7.0671153 -8.47857 3.4213917 8.234437 5.4449563 -1.9822809 5.7655845 -2.6753497 -13.209675 -1.7914857 -1.3099778 -8.398258 -0.8599513 -8.7219925 -0.15176421 -4.494807 3.8615217 14.402143 -3.753161 -2.4645495 -0.6782083 -2.7105572 1.4144166 2.0341382 5.151752 5.6953144 0.28950632 2.6807678 0.87031424 -0.7286238 3.2920609 -1.7899618 -2.2283206 -9.508125 -3.3446136 -0.2828549 4.578308 -2.279502 3.2528827 8.938183 5.887215 -1.2005779 5.8746233 8.202322 1.9217395 1.3539796 -5.6494784 -4.207451 -3.1948276 -5.6629596 0.41502282 -6.038938 1.4583067 7.421727 -4.528484 1.2575206 5.1121445 1.57165 1.6247702 4.5469627 4.9922595 0.2936554 -8.334578 0.307966 -3.116218 -2.952156 -8.057005 6.2819595 7.5989575 2.800411 -3.8596637 -2.491765 -4.282216 3.158197 2.9735823 -2.46134 -0.6944915 -3.210316 7.9050903 -1.0111241 -2.872572 -1.2234105 3.717117 0.5839689 0.38463122 3.9943225 3.2893562 1.500074 -2.417451 -1.7822895 3.8842623 -6.6502857 -9.124521 -3.764182 0.32517195 1.845537 -2.2184095 -0.25322336 1.7776437 -1.3871851 -3.6006312 -1.4861292 -8.112 -1.4307799 0.66496265 -5.3925686 -0.15294164 2.05284 2.9910588 11.001476 5.1182 1.8281844 2.9031408 0.40558672 3.1522613 -9.350791 8.058633 6.6088743 -3.9086816 4.466453 6.6122217 -0.20948285 -12.076574 4.709343 9.470317 1.2160375 -2.7646823 1.7408919 14.736909 8.985311 -7.8675575 -3.5485663 -5.1677184 6.9392624 7.045991 -15.814754 -1.906322 0.30937108 -9.81733 1.2698193 0.09206036 -1.538024 -17.201174 5.6637 0.8146452 -0.69997555 6.37596 7.148652 6.4855275 -6.9062405 -9.163284 3.444415 -0.18660828 -8.242832 3.873419 -3.728503 7.1734414 7.8649845 -4.6482267 -2.4921746 0.19122902 8.68266 3.84266 2.4334242 -4.1585956 -1.6622249 8.009221 7.697596 -6.1117306 -3.223083 3.6842718 -2.4450366 -8.952555 -2.9010046 6.4538407 -1.7975698 -6.6461296 3.674768 0.6698985 4.2950315 3.8811152 7.815738 3.0613513 -1.2597278 -1.6839199 0.539657 5.846121 -1.482454 1.2347214 1.6033008 0.89139116 -4.4576006 3.4393594 4.9456806 -2.7779393 -1.9915628 3.30599 -3.668373 4.278884 1.04477 -3.8189833 3.2274914 -0.34990916 -4.5794773 2.954668 0.16622272 1.8432461 1.084274 2.709241 -1.2497463 0.15159804 2.3542817 -5.5612087 4.077628 -9.79567 2.6844146 1.5584953 0.25368667 -0.47478768 -0.6244712 4.736452 4.6889424 -2.7601035 -3.8669884 1.7572163 0.8307268 -0.44035196 -3.7820683 -2.6607115 -5.6703796 -0.64847 1.6043231 -0.8034453 -2.657233 1.532558 1.8706523 0.966238 1.156455 -2.3023772 3.3300445 1.9217362 3.7501707 0.49134925 1.5385267 -2.3501642 -4.593911 3.0052738 -5.8367853 1.1083082 -1.6921924 0.05917625 -9.305105 -4.532472 1.808182 -3.7078822 6.9535346 2.8655097 5.245418 3.413772 1.7705603 1.390336 -3.92771 2.0078592 10.155094 4.2201314 -0.33336347 2.4147956 5.5378337 2.9154396 -1.5298351 -12.526234 3.8410423 -7.1643524 2.0857337 6.5828476 -4.414667 1.9544156 0.90978646 8.163943 2.404437 6.7297935 2.6383326 6.5298367 -1.5643501 -1.6481886 -8.014858 1.5178108 0.37666625 2.4623349 1.9952166	Deoxyhumulone is a 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as 3-methylbutanoyl. It has a role as a plant metabolite.
22842098	4.658667 5.403012 -2.583321 -1.1658324 -3.671064 -5.850122 -4.98033 -1.5083197 3.1022255 7.849682 6.235986 -5.679006 -2.1535523 11.478622 3.125062 1.6139437 10.603102 -2.4362452 -9.531459 6.6746774 -5.476929 -9.598872 -7.72654 0.14248022 -7.708772 2.2103133 -0.06304759 12.887244 0.6087903 -5.3639965 0.8045162 2.1363423 -0.57060444 5.4318237 9.70103 0.5425522 -1.6739526 4.132197 -3.8647785 0.23311852 -5.917789 2.9007654 10.355863 -1.0472901 0.11182529 -2.5575051 2.9776385 -2.3872664 -2.5395093 5.585956 5.2957335 -4.141453 5.272924 -1.5574601 2.868184 6.577591 0.017041534 5.7396946 -1.7698047 0.5763317 5.8858542 -5.6106524 -3.9110935 7.7690544 -3.5861597 -2.3571372 2.2516437 5.4580164 1.1439195 -4.163271 -4.0542545 1.5630559 -4.5831676 -0.13553032 5.2210436 -6.035409 -2.4852831 9.084109 4.1535006 3.7765756 -2.5467505 -2.90047 -0.66798466 6.704814 2.4264972 -6.2024965 5.0697007 -3.9572098 10.550658 -5.0881925 4.4878693 -1.9645188 -2.790186 1.9309776 -2.4939392 4.953161 -0.38400525 1.024456 -3.8385403 -2.348199 0.32310107 -9.315059 -8.880086 0.41722062 7.279452 3.5431252 -6.341235 -6.9503145 -5.290029 6.8954206 -9.155002 2.9967883 6.094097 -0.4690688 7.26963 -5.5262017 -0.9669337 -1.0923817 5.2439404 6.1730275 2.9961457 2.5489485 -4.499577 -3.7237782 7.3988347 -9.490825 8.026536 4.2134666 -5.176005 8.229959 2.9729967 2.4330676 -8.570767 1.4236249 8.638627 3.7320712 6.248114 2.8003056 6.8693995 7.7987714 -5.4351006 0.7988999 0.40866256 4.408455 1.4602581 -2.931021 -5.7732706 4.874179 -4.082686 0.044745184 -1.8514879 -1.9844236 -6.3205066 1.8464051 3.7480378 -1.677878 6.4693413 3.2728186 5.1750383 -3.8675072 -5.4718304 2.5635521 -6.8315034 -2.5051498 -9.458359 -2.4575918 8.723517 1.0730538 -5.088205 -3.3948405 -0.4073705 3.3688595 2.4124131 0.7733692 -1.8449992 -2.7286432 -0.41468412 7.022796 -1.0359267 4.866851 -3.044974 5.4612384 -8.166358 -1.2067999 4.346371 -0.83974004 -2.454258 0.1603247 2.503906 2.0464852 7.1913404 5.496355 5.384319 -5.222464 2.0731106 2.2700298 6.2958503 -0.42677796 1.353247 2.8293538 3.5862052 -0.7549375 4.873039 5.9759684 4.838865 6.116591 2.639218 -1.0272497 1.6945133 5.8599396 0.27757505 0.47129157 -4.0117216 -5.0122547 2.4695077 2.637609 0.43495584 -3.4812524 -1.7862267 0.42001766 4.6994367 -6.8524303 -3.1425862 1.1767565 1.4969023 -7.2426558 -1.8980467 0.1780487 0.5845365 3.3828163 -0.5333752 -0.3822744 5.632149 -1.4632672 0.67215294 2.7820945 3.6191401 0.6901262 -0.5656389 -8.105532 -6.154404 -2.2699 -4.7225 2.673847 -4.7587304 -1.7178335 0.1309486 4.7817163 -1.6721065 -5.097473 2.6178064 0.9524473 -3.4198935 3.51284 0.18739037 7.316917 5.3231936 -3.3920631 1.1280485 1.837887 -7.0228467 1.4792598 -4.3129644 0.35185677 -5.8390303 -4.584846 1.9851387 -2.6427722 4.209499 -0.36206365 -1.3637756 -0.3993499 -4.3731203 6.0636315 7.392994 -0.7479416 -1.897899 -1.9516481 -0.9852706 -6.6662946 -8.3121805 -4.2578 1.5015509 1.8916311 0.21585011 -7.043256 -10.515422 -1.4592501 8.587186 3.6773274 0.1410388 -2.7073662 11.691165 1.4173698 -2.658521 -9.27041 3.346057 -3.237629 0.96825516 5.031207	2-hydroxytestosterone is an androstanoid that is testosterone substituted at C2 by a hydroxy group with undefined stereochemistry. It is an androstanoid, a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 2-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a testosterone.
449459	-2.4978123 7.33761 -3.761181 -4.482337 3.3998437 -8.990544 -7.550257 5.781186 -9.552406 5.688796 7.79196 -7.87853 1.6902778 6.510483 6.8105516 -2.5058992 2.8111722 1.4078813 -11.636852 5.0078735 -5.9411583 -2.5921688 0.15912813 -10.877341 1.8820359 0.8305595 -2.2619514 10.679931 -2.3645158 -9.40284 -1.1165521 -2.3804514 1.1700034 5.4678893 0.46702075 5.5275865 2.7747102 6.713671 -0.94263107 -0.10410596 -4.5439024 4.0238523 3.0401733 -7.161198 -2.9212806 -3.4149237 9.0664015 -5.3791003 -1.7305373 5.5828505 9.7266865 -1.0708568 5.2751036 2.602481 -2.1064847 -2.8443081 -4.234158 -9.02148 -6.1455297 -0.37765574 -2.3636992 -0.83785367 0.5834613 4.671533 -1.1731799 3.4950318 -1.9018793 -4.421724 -1.6493232 3.4443424 -1.1445322 2.97152 -3.479715 4.6983337 -3.5343778 -2.2207186 -5.39311 6.7288547 7.211903 7.499107 2.6492033 -3.616432 1.3345633 -0.8584977 -1.8839216 -2.5034208 4.6867676 -2.5174162 10.048221 -0.70321405 -1.051979 -6.4247656 -0.7633507 1.7129152 1.8170307 0.75371706 -0.15879926 -1.8239982 -5.786588 -0.8741945 -4.175713 -4.4227376 -5.4489756 -3.0613115 3.119981 3.7853088 0.51840895 -7.8514843 0.6407374 4.389364 -4.5087404 -5.884352 -9.499797 -4.5772557 8.146829 -4.1799254 6.7789392 4.8490214 -1.6189718 7.6093583 2.2822142 -1.1635066 -5.246402 -1.0973666 10.932121 -10.801456 6.630386 9.454086 1.6517348 3.7088513 10.138804 -0.122777045 -11.693883 4.7676916 5.6639085 5.555626 -4.640909 -6.1013947 1.7438196 3.9633088 -5.1543465 1.2703818 -0.8394772 3.5235264 11.827281 -9.682897 0.49982318 2.4731898 -8.615621 4.9314885 11.530464 -7.6356215 -14.242883 4.306079 -2.3875432 -1.1668788 4.222769 -0.5851469 3.9392354 -10.662557 -2.6338468 -2.1237476 -5.6390715 -3.713201 7.381957 -3.2037034 14.288353 8.095107 -6.5872374 -2.8003957 1.8639672 -0.64241123 7.7394176 1.9576039 4.390935 -6.8148136 7.06067 0.71758777 -11.665349 -2.0682507 10.991622 0.36220086 -9.064538 -1.5137895 5.2814374 0.9132535 -10.0881195 4.9265523 -4.4363317 1.3557031 9.689993 -3.1029258 -1.6071951 -1.2584835 -6.3509755 -4.6059055 5.7423573 0.9013375 -1.5521162 0.77338564 0.43796158 -13.204283 1.1525806 2.9041336 2.2419882 -0.37786138 1.5455852 -1.3835696 6.438742 4.3411465 -3.6254926 9.391082 5.679578 -1.3247787 7.4324875 3.2796605 -4.86104 4.8282256 0.30070964 -4.270226 3.3066525 -9.330701 -10.025236 -4.156177 -11.001801 2.1231785 7.3689766 -0.8937105 1.1256288 -2.7704966 4.0585694 11.706787 0.86665666 -4.272986 -3.2341514 2.8900788 -4.565506 -0.36813486 0.060278207 -2.4954338 0.6719086 -2.3726363 -1.5785806 0.53723204 -4.042525 -4.01101 5.5148206 0.5634141 -6.8442693 5.45517 3.7225044 7.8310103 5.9300995 -0.24632102 -6.4497647 -0.6123242 4.359149 -4.8982477 -0.06962138 -8.816507 -0.7649145 -2.140154 -7.2966547 1.9745424 -6.0738225 -0.73683995 -2.188002 0.7522843 2.0390825 6.4854093 0.86966044 -3.8657253 2.4975405 9.767971 13.976834 -6.4253244 1.1002886 6.128991 1.4590478 -1.0584921 -10.609041 -10.236375 -6.4580283 8.0789585 3.2754579 -2.7048771 8.687788 -2.6062384 6.2733903 0.5034641 3.0870717 3.7185926 8.537267 -3.4949033 3.2243307 -7.910142 4.028299 1.9903041 4.0572677 6.978964	Afimoxifene is a tertiary amino compound that is tamoxifen in which the phenyl group which is in a Z- relationship to the ethyl substituent is hydroxylated at the para- position. It is the active metabolite of tamoxifen. It has a role as an antineoplastic agent, an estrogen receptor antagonist and a metabolite. It is a tertiary amino compound and a member of phenols. It derives from a tamoxifen.
52937780	-5.604806 6.000556 -10.960859 0.8390839 -2.866779 -11.4582 -6.9912415 3.9698198 -0.087935925 5.9888363 0.43031794 -10.53782 -0.9925192 23.438993 4.311952 0.21905228 11.404424 3.4276772 -21.691664 8.012786 -12.7234 -11.39056 -5.547888 -9.434759 -3.8598146 2.4704163 -3.133685 17.439604 -4.102832 -7.051582 -0.83603835 -4.769444 7.506169 9.529374 10.521669 3.698517 0.22604448 0.95874727 -8.569667 -3.1393206 -0.73303497 3.9160542 1.9245952 -9.876936 -3.409191 -9.71574 11.024796 -0.7253297 5.4066854 10.765714 8.854125 -6.455276 10.14198 5.8999543 -0.5262171 0.7595466 -7.4686155 -5.2255044 -7.709061 1.0614082 -2.449474 2.658175 -3.1462045 7.6899695 -3.5858088 -1.4006839 3.3794112 10.234317 0.8842217 1.299093 -0.58975744 5.3616033 -8.270156 -3.6524155 2.1629646 -9.137503 -11.660211 16.751392 17.279383 13.632421 0.86211383 -6.4572735 5.3531175 7.498221 -0.64954555 -4.1667953 7.9006834 -6.7705846 18.253654 -11.6443 -2.3812838 -6.6499405 -0.098866366 0.4029101 -6.2711954 10.576214 -1.4979974 3.691064 -3.6820645 -2.5084105 -1.7857767 -14.016578 -16.609663 -2.8053458 16.692343 4.22212 1.001911 -9.816486 -2.7564602 10.048906 -9.843312 -7.675446 -9.283225 -6.204134 18.08875 -10.222715 8.4493475 -0.44150352 10.858195 12.966645 5.0739627 -1.3200755 -14.181615 -5.445055 18.38541 -19.337803 20.569576 7.049737 -3.9580696 14.187681 12.581957 -4.256669 -19.627144 7.9019737 23.81306 7.9189672 5.084109 -2.2597866 8.353119 18.394161 -6.057937 -5.2716103 -2.6845238 10.993496 16.624807 -3.6936183 -4.0329 10.465874 -16.894428 0.7955651 9.020883 -5.9796543 -32.965977 2.7121618 -3.084201 -7.4809947 17.32947 1.8641053 3.2253776 -15.659684 -6.362287 4.0641026 -15.855832 -6.0191655 4.8015194 -6.959061 19.328722 12.028136 -8.743621 -10.302762 -0.8783946 9.028661 12.595497 -4.2505383 2.006826 -10.591856 4.0419717 9.776865 -5.1845546 8.3758745 6.7484775 -0.19666179 -9.764773 -8.434373 9.9450865 -12.449119 -9.515201 9.137774 3.697456 0.10596174 13.766332 3.011878 2.474797 -1.455674 -7.892333 1.7933129 5.015581 -3.77517 -1.9135444 2.7008336 4.386326 -18.29347 9.372048 9.8539915 3.084296 5.953583 -0.51945865 -8.572799 5.5239167 3.9475102 1.9604161 10.204162 4.5343213 0.025220752 8.654226 6.384432 3.0349004 2.512076 -7.7537646 -5.904017 7.701385 -21.768616 -8.369133 -2.8350964 -15.343051 -8.186596 4.1468606 -9.221477 1.5268452 -8.443511 5.700623 9.2191 9.936931 -1.6447906 -3.400671 -2.5585873 3.5206542 1.3878819 1.7040446 -4.1794324 1.9442734 -14.214825 -9.544008 2.1478047 0.01193884 -5.473978 6.6449637 1.9596745 -3.047328 -2.313064 12.228873 12.2368355 1.714778 5.6706605 -7.3426576 4.994485 11.801475 -15.598834 1.8128281 -6.48791 -6.7893996 -3.3992786 -17.015932 0.27728045 -19.80843 0.24737316 -0.96778005 0.35001832 6.7536926 8.72339 5.287753 -10.297687 -1.5284615 16.448093 15.071428 -11.423831 5.4984384 7.163113 -4.202641 -8.434823 -23.634356 -12.403851 -11.956129 12.099163 7.9226217 -14.383016 -3.9084318 -1.8151109 18.087465 2.3616443 -3.5327022 -5.30989 21.966228 -7.5348344 -0.41157916 -13.066825 7.139274 -3.2327402 -0.5219431 6.921403	Jasplakinolide R1 is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a member of indoles and an organobromine compound.
5460071	-0.89460856 3.0846918 -0.58284926 -3.5575666 -0.4027285 -4.4536266 -2.1222317 2.3667681 -1.2255415 1.0955973 2.8063788 -1.4673682 0.397262 0.107429236 1.211382 -2.4794395 1.0362232 -0.7415149 -3.8267393 2.6186383 -2.8090198 -3.3255978 -1.1818317 -4.152798 0.7246792 -1.4806488 1.4538506 2.7681587 -0.80365366 -4.4155755 -1.2164314 -2.6257105 1.1971942 2.0166593 0.5590492 3.662868 1.7936385 2.4013321 0.82816786 2.695489 -2.3831115 2.360461 1.6863172 -1.7104086 -1.7102548 -0.23225936 2.7068744 -0.9748391 -2.0473506 2.3516953 5.5999546 0.13604082 2.1806173 3.0472353 0.6689377 -1.1511337 0.02167017 -1.7504672 -2.6219141 0.1063156 1.2500317 0.33393377 0.14669037 0.27089593 -2.39574 3.5563583 1.0338542 0.33834103 -0.60934305 1.193882 1.024146 1.9761803 -3.9227717 -0.49721968 -3.0444164 -0.31061175 -3.7240307 0.86524737 2.4332767 3.702587 -1.3286797 -3.202867 -0.48797163 1.2520291 0.1822031 -2.0764344 -0.6593747 -0.39599138 2.4791985 0.37327355 -1.6167104 -1.7784847 -0.8495964 3.2972422 -0.43379587 0.6980358 1.8930855 -0.7722517 -4.1705813 -0.8080282 0.17538935 -1.8976791 -2.9554033 -1.9564908 0.4468165 -0.6999775 -1.3914157 -3.675378 0.5027476 1.6795204 -1.9660114 -2.3734581 -3.1711996 -0.52342373 3.1178904 -2.1058955 2.6404958 1.8832791 0.9094053 3.3688042 1.4668825 -1.9510255 -1.7208896 -1.2988198 4.212833 -3.3918095 4.6835194 3.567935 0.0057290196 0.69536614 3.532687 1.2648246 -5.7330947 3.8355644 3.063266 1.6402966 -1.6562729 -3.3481886 3.8476467 3.5888016 -0.12315385 -1.4706948 -1.2681787 2.3701668 5.745148 -5.107672 -0.74949396 2.0340745 -2.5601902 0.34759444 3.225399 -2.1263688 -5.640242 0.94646263 0.7800859 -1.3556793 2.6496856 -0.7534579 1.8157748 -3.657102 -3.3718514 -0.53932905 -2.8409019 -1.4427409 2.390342 -3.3739822 5.7172365 2.6750896 -4.3481274 -1.2499452 0.090683 -0.01392898 3.8646903 0.44280243 1.9751613 -2.3610294 3.5712557 2.8636155 -2.4516559 -1.8414304 4.6566396 -0.21824348 -2.872413 1.1892306 0.8628898 -0.0042025074 -4.7332354 2.038382 -1.0049095 0.74559236 4.4221153 -0.24201724 0.3503701 -1.1479034 -3.2250774 -1.2871804 2.436655 0.69370306 -0.17828615 -1.0388849 -1.9994531 -4.437143 0.5369018 3.4176707 -0.90171903 0.3152514 2.3899257 -0.4219336 3.3963819 2.7512271 -1.1091596 2.7876403 0.5293318 0.8345898 3.5433428 0.7373104 -3.457066 -0.33069798 0.36292562 -0.49933445 1.5751647 -0.8641516 -4.9394546 -0.34406358 -4.231782 1.1215266 3.111876 -0.026493102 -0.81105113 -0.80375576 -0.29107183 4.7874746 -1.019366 -1.8088466 -0.19210818 0.7509502 -0.71073043 -1.2562733 -0.40041655 -0.46067637 1.5097892 -0.80528224 -1.6538415 -0.6725565 0.047111996 -2.3762667 2.3134184 0.98382664 -2.8902907 1.214755 2.4477634 3.2519462 2.0136123 -0.54702973 -3.035959 0.16620493 3.008516 -2.0673044 1.5881908 -3.3007667 -0.30292773 -2.2117329 -2.3520098 0.573976 -3.0232475 -0.3029431 -1.0579544 2.3513274 2.221219 0.59623945 1.5327581 -0.28012535 3.145591 6.171402 4.415705 -2.842425 1.9486184 2.2950935 0.052360028 0.62275547 -4.5283227 -2.302175 -1.3589184 2.49702 2.60123 -1.660129 2.6973417 -0.54540336 2.0731297 -1.1057411 4.6044426 -0.15399694 3.5374424 -2.0707288 0.4970157 -4.055355 0.33975798 0.500643 1.3804188 2.7244637	N-acetylanthranilate is an amidobenzoate consisting of anthranilate carrying an N-acetyl group. It derives from an anthranilate. It is a conjugate base of a N-acetylanthranilic acid.
91826547	2.6216903 2.0573566 0.6060019 -3.7030604 -1.4431884 -2.9065247 -4.717443 1.8351686 -3.1756809 4.5563536 5.2626715 -3.3390498 1.1729004 7.8937593 2.2736497 -0.8690685 6.388476 0.8734632 -7.977522 3.7438538 -6.794673 -3.49976 -3.7853966 -6.9245644 -3.678447 -0.34335253 -1.129126 10.268194 -3.8312337 -3.8252022 2.2441754 -1.3852509 0.067671865 5.142815 5.911551 1.5732193 3.3645444 3.5433435 -3.0302873 -0.2771383 -2.718626 0.03822598 3.3954673 -3.917339 -1.6765143 -4.1531744 5.7948194 -2.3307781 1.3994081 5.9912624 5.143927 -1.2677749 5.5221324 0.21485966 1.9995927 1.5087317 -1.195105 -0.8627659 -3.2232153 0.17245409 -0.040398244 -4.66716 1.057338 9.417133 0.9129118 0.70570827 0.5391993 -0.99590224 1.6384823 0.6225343 -3.300766 1.2668748 -5.5537195 2.3154593 0.5088726 -0.9402521 -4.2197285 6.255511 4.6788144 4.502924 -2.6514094 2.6123583 2.828514 4.036502 0.2578912 -4.077256 4.797809 -2.3938396 10.493287 -2.8642378 -1.0734501 -1.6362379 -0.46716946 0.72701967 -0.3537345 4.0367813 -0.39594433 3.6760504 0.16651489 1.1023917 1.5078902 -2.7505298 -3.072844 0.024309412 1.2951525 3.3249173 -1.891479 -1.8938044 -0.24360807 6.3233156 -4.760552 -3.617948 -5.035192 -2.984075 3.5076544 -3.3253303 1.6306566 2.3749614 3.5396671 5.370003 1.6476777 1.9141414 -2.5173426 0.5545347 5.588558 -10.192782 8.55023 5.4679174 0.33646902 5.410769 6.0801682 -1.2649001 -9.615183 5.2632356 5.2699046 2.26822 0.07447553 1.4958388 4.991341 3.2736094 -5.311678 -0.2288951 0.37459698 2.763054 6.446995 -8.422856 -2.3271217 6.147388 -8.716505 3.0400784 1.7220347 -3.8488815 -9.755722 4.0158105 -1.6732801 -2.3840165 1.6081483 3.665156 5.5214047 -4.4105024 -2.7693164 1.4078412 -5.645201 -5.305731 0.97042567 0.103876226 9.756591 6.9281087 -4.120983 -1.1992906 2.319859 6.808879 1.0700182 1.0508736 -1.3824061 -4.514931 4.775445 4.5775037 -6.6892977 -2.5389411 3.4239748 0.68573153 -4.1189137 -0.15759462 4.1472154 -1.3785241 -4.4400783 3.0155923 -0.3912164 2.3144562 5.3388357 2.592204 -0.94057226 -1.8249568 1.9369853 -1.2677494 -0.19280213 -2.0834455 1.4508158 2.6315687 1.742813 -5.346942 2.4696953 4.355721 -0.7864309 1.5903434 -1.0144203 -1.0835683 2.3503935 2.6623492 -0.15841308 1.282727 1.0472865 -1.1656055 0.5482468 4.028143 -1.2785136 1.3115966 0.083356686 -0.95925605 3.0896611 -5.9898686 -4.0744925 -1.0593927 -8.053157 -1.8043754 -0.5228587 -1.4138019 1.9251295 1.1978447 1.6637101 4.5603533 3.575356 -2.5516493 0.9160192 0.96442884 2.003383 1.5139362 -1.8883893 -1.8284249 0.15465903 -1.5153277 0.6843278 -1.2083833 0.105017915 0.36362872 2.9498072 -0.02481497 -5.1992846 -0.37112942 2.8135097 6.8821197 4.9261303 1.9409143 -2.507759 -0.3617209 3.2200553 -5.2319717 -0.46451885 -2.1765223 -2.7110324 3.2282922 -6.3422823 -2.7589207 -3.67586 -0.67254686 0.44274265 -1.2955394 6.1077056 3.7876894 1.533099 -5.8043537 -0.22553438 3.8085077 9.148975 -5.7137113 -0.9375136 3.7448943 -1.2567116 -0.9241677 -9.051337 -4.9004574 -6.2988443 6.292153 3.9540734 -2.870296 -1.3012216 -2.922128 6.73815 3.035536 3.5672226 1.5564947 9.484448 -5.158684 -0.22991984 -8.024476 -0.14508614 1.4426329 -1.0861526 2.4932325	Amorolfine(1+) is an ammonium ion resulting from the protonation of the nitrogen of amorolfine. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a conjugate base of an amorolfine.
14210	-0.7736617 2.1093807 0.79833496 -1.0433788 0.94291127 -1.4530014 -0.2472749 -0.4285544 -0.536028 1.4976434 4.6294947 -2.7485385 2.38707 1.960333 0.7195097 -1.5615503 1.0214118 -1.4228983 -5.9865117 5.229392 -1.906026 -3.1192954 -2.700103 -2.8831222 -3.4009821 0.7361087 0.06562747 3.6070044 -2.4744632 -4.2088714 -0.22841348 -1.1050917 -0.10653269 5.538363 2.8946743 2.587055 -1.954804 4.253869 1.5704279 0.9782768 -0.99782205 2.284462 -1.812576 -0.050810546 -1.8703632 -1.9172877 2.7657857 -2.5723903 -1.1545416 1.2450955 5.234893 -2.206604 1.7966585 2.2103524 3.6956465 -0.16539326 1.4415382 0.2863716 -2.3125393 -2.1407576 -0.7393446 -2.231579 1.8055346 5.8584476 -1.2082633 0.49122334 0.4841724 0.2132919 0.46564335 1.7944274 -0.69068146 1.6903499 -4.4237375 2.0290105 -1.3140801 0.5116753 -4.80751 0.48827818 0.42963567 3.2337785 -3.0190673 -1.2248087 -1.4293723 2.1494188 0.42525962 -1.9100361 -0.56183195 0.5605219 4.466923 -0.16218668 -3.0427182 1.6329117 2.0530918 4.21438 -1.0447633 0.557215 3.7151895 -1.341278 2.5530496 0.23193344 2.2509263 1.4374137 -1.5872442 -0.11218498 -2.117598 -0.18502608 0.5287379 -4.1311283 -0.58014053 6.1117005 -3.2397752 -2.3111293 -4.6510267 0.41046178 0.0059152097 0.8651601 -0.1608883 1.1603265 0.6519017 -0.21797633 1.4551115 -0.10095374 -2.3688202 -1.2337373 2.4191425 -4.527081 6.7981315 0.780948 -0.85549766 4.423124 2.9918525 -0.66351885 -3.0827682 5.545226 1.4920197 -0.22136384 0.44936118 1.1650501 4.8277874 2.6180513 -0.18546842 0.4412334 -1.7232639 0.59516084 4.2393184 -4.2842226 -0.76720023 4.210546 -2.3954353 1.1119379 0.99267006 0.45895064 -3.2165365 1.265748 -0.12539364 1.3698676 1.3550004 2.6220596 4.0346513 -2.915778 -5.774366 0.2505748 -4.2650123 -0.6497344 2.46586 -2.504935 5.5615153 5.4974594 -5.002448 -0.26136464 2.0733442 2.7175138 2.4054232 0.9681611 0.24355786 -1.713268 6.0826955 3.2655113 -1.3365567 -2.037735 0.18882349 0.78474873 -0.60177714 -0.17947848 1.9404526 0.30429035 -2.6731162 0.49129167 0.525771 0.23822165 2.0140777 1.9144973 1.5038649 -2.6050763 0.20485549 0.24917242 0.7198205 -0.47036406 1.361022 -0.6742795 -3.1471374 -1.140236 2.3044958 3.7418482 -0.17603247 -0.21201015 0.2713528 2.006986 2.0494375 2.751604 -1.3095624 -0.13022579 0.64277256 0.14344665 0.40464282 2.934103 -3.259277 2.8956342 2.6530006 1.0839831 -0.04301256 -0.026043653 -1.1397176 1.4865568 -3.9390237 -0.5947429 1.8266608 -0.104241714 -0.6968347 -0.23377277 1.7753556 3.9852152 -3.1123006 -2.8484094 0.7997718 2.3253 0.5722696 -1.2101672 -1.0199463 0.28401095 1.7728944 1.7227485 2.414737 -2.2753658 0.13832727 -1.745926 1.6571966 -1.5198401 -0.7163404 -0.099888295 0.3477128 0.22468348 2.9006627 -1.468175 -0.9443643 0.61578965 1.2913419 -2.6327755 0.18413858 -0.60311556 0.6291034 -1.8482995 -3.5445504 -1.8533578 2.5642312 -0.47050112 1.6074632 1.3292191 3.0089724 -0.37740263 0.5982013 -1.2927765 4.384 1.449442 3.8519678 -2.213942 0.8089234 -1.118942 1.4654486 -0.6845735 -2.4350498 -2.5690126 -4.509836 2.044793 3.359346 0.3485757 3.188158 0.37593704 0.70202935 -1.4073871 4.9424496 -0.16235685 2.261382 -2.2376928 1.6947758 -2.2028425 -1.7649906 2.7243493 1.3489513 2.368561	Omethoate is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a N-methyl-2-sulfanylacetamide.
16723323	1.1690958 3.6028895 -1.865217 0.22779629 -1.6998465 -6.7419972 -3.3580816 -1.5262191 4.7455416 5.15031 1.2768801 -1.3813508 -3.3731537 8.84692 2.7383728 1.4117415 7.1695924 -2.650918 -10.356694 5.56892 -3.9570737 -9.785413 -6.6653595 0.3934801 -5.6227703 1.7032537 -0.8975451 7.3026824 1.386579 -4.2112756 1.012189 -0.37710518 -0.3359243 3.7727218 9.344482 -1.2641985 -1.6073657 4.438394 -2.9349246 -1.3729062 -5.1619854 3.6865096 5.2528567 -1.5163488 -0.2182427 -4.3705106 0.68857044 -0.7226853 -0.71840805 6.820682 4.6242247 -4.3398128 6.0848923 -1.8922184 5.8546853 3.6469312 -2.8716328 4.555785 -2.4627805 0.664499 4.764917 -3.296008 -2.0867596 7.46894 -2.5903502 -1.3126493 2.220801 5.379943 0.9356454 -4.385128 -2.7276359 2.5011969 -5.2683687 0.49729222 3.1293032 -4.0111713 -4.76769 6.3291473 2.1690958 3.9346962 -4.3534555 -0.83706594 0.5924596 4.161653 1.2216578 -3.874483 4.6483183 -3.0619738 7.9292116 -3.3797612 0.87971044 0.13895306 -1.580837 1.2732341 -2.8277922 1.8701524 0.7760178 1.6519539 -1.2873799 -3.2371755 2.9467118 -5.7967687 -6.185755 -0.06713919 7.4777584 3.0262413 -2.5995653 -4.951928 -3.2598863 4.2658167 -5.1112933 2.128977 2.5476494 -1.0436926 7.118478 -5.3855505 -0.27434874 0.3965728 5.744212 3.8067038 2.8255968 1.7723379 -4.0753064 -2.0629804 6.5401893 -10.424333 9.148958 2.6961331 -5.192783 6.3333817 2.1137686 2.8131278 -7.0519776 5.7180433 9.842576 3.0514195 3.0304558 1.2523309 5.9332304 7.237318 -2.784433 -0.18933591 -0.044315934 2.048682 3.8575103 -2.0243475 -4.5397563 5.656065 -6.167904 -0.025989857 0.6259317 -0.60873884 -5.970221 1.5748789 1.1790835 -0.7184976 7.023753 3.416638 5.966382 -3.6707654 -6.7391844 1.6526116 -4.2881036 -1.4956838 -3.2564898 -0.89039934 9.897183 3.4000099 -6.938098 -1.6904045 2.6042998 5.163184 1.4457889 1.9389217 -2.2772431 -2.001569 1.1734564 5.9816537 -0.38437918 2.2851217 -3.149097 3.3928378 -5.9767723 -1.553285 2.0767133 -3.0147321 -3.3431804 -0.1587751 1.82978 0.85088265 5.681975 2.825936 1.6496707 -0.6637758 2.8011973 1.3152859 3.418757 0.0106539875 1.2731103 2.463538 2.8324163 -0.9256026 3.200659 6.3382607 3.805468 2.2320893 1.2712262 -1.1679622 1.3681264 3.5586977 1.0824353 -0.698297 -3.12549 -4.055494 -1.0996215 3.5024934 0.38498563 -1.3595121 -0.62391114 -2.5254974 1.4525175 -4.583481 -0.7110097 2.3137195 -1.5818783 -5.9277334 -4.0162745 0.5757159 1.7311249 1.6817832 1.483021 0.34265596 4.0250177 -0.5402393 -0.72127455 1.3995516 4.230134 -0.02832003 -4.164659 -5.1138735 -3.8886197 -1.4573536 -3.3303092 1.818425 -0.15597285 -1.1963296 1.1477925 0.36437386 -1.3421417 -5.839246 2.217393 1.7507774 -3.2090857 2.583125 2.4055717 4.903762 3.2298179 -4.711079 -0.70596486 2.651978 -6.3653 1.1821858 -3.414453 -0.96807754 -4.144096 -3.2412052 1.3212959 -1.2693472 3.7643676 -0.26733282 -0.50308746 -1.0639427 -1.2743043 2.045732 5.745191 0.99755514 -0.12211591 -1.7795318 -0.77847254 -1.1693416 -4.885074 -2.7159517 1.0033162 2.557105 1.2244756 -6.1644363 -7.2169914 -1.6307403 5.852928 2.8315837 -0.6706941 -3.201237 9.836066 0.31085578 -1.6188505 -8.680272 1.7875603 -2.676827 0.22055975 3.7566962	Elongatol A is a sesquiterpenoid that is 1,2,3a,4,5,7,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 7. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a sesquiterpenoid, a cyclic ether, a diol and an organic heterotricyclic compound.
6857484	2.2197964 2.123691 0.2579015 -1.7453072 -3.129026 -2.8705726 -0.536615 0.44606483 0.07520634 2.170495 2.4970222 -1.8195126 -0.34151325 0.50959164 -0.1500352 -0.35923064 2.9957197 -0.25304815 -1.9053026 2.5626328 -1.8418318 -3.2000048 -3.4616213 -0.99975437 -2.1139717 0.29793817 1.3197082 3.2237194 -0.92932105 -2.5167658 0.040829856 -1.39082 0.29046166 2.8217745 2.9576612 0.27504027 0.12876844 1.8669913 0.18265837 2.365969 -3.3329117 2.0430217 4.899511 -0.4511398 -1.0543437 0.73945266 0.37645465 -0.19592032 -3.4014723 0.6660941 3.6939533 -0.7835621 -0.08512306 1.7904701 1.0367354 2.98239 0.38645965 2.5585349 -0.34404773 0.038500674 2.933722 -2.2055345 -1.071904 3.3160214 -1.8511758 0.52285177 1.3263592 0.31647366 1.9774718 -0.99723315 0.7785432 0.8722399 -2.859474 -1.6707145 -0.22720288 -1.6439245 -0.3184119 2.3928258 0.7616748 1.9700418 -2.5598006 -3.2555661 -0.92750925 2.0176926 2.1908035 -2.476506 -1.0980693 0.5691372 2.4377022 0.13372758 1.1207758 0.13276227 -2.1960566 2.6747305 -1.2267228 2.4592175 0.15757239 -1.2152193 -3.4503696 -0.8044971 1.4084625 -2.7336032 -2.4485943 -1.0469452 -0.0067150258 0.9237168 -2.766371 -2.925087 -1.1855452 2.8808582 -1.1252427 0.88773334 0.6453427 0.54902524 3.7948802 -1.2290807 0.9584521 -0.2129729 1.6347342 1.9036027 0.37685263 0.4941739 -2.2212799 -1.8817983 2.2691667 -1.9320931 2.9908934 2.3383653 -0.15342674 1.8323796 -0.18184473 1.7277339 -5.596862 2.0387905 3.620071 1.5008723 1.2435925 0.15816048 5.6535983 1.6551942 -0.48783013 -0.3978243 0.67793965 2.420586 1.8156943 -3.8039308 -2.5161731 2.8379235 0.8020603 0.90834445 -2.1551604 0.84577215 -1.7600055 -0.28876698 1.9786129 0.5083336 2.9302151 1.3555806 2.1724377 -0.24723855 -2.9065375 -0.13427162 -2.1876042 -0.9495588 -2.7375283 -3.0299964 4.7058325 1.6227418 -2.6482244 -0.4905353 0.121541254 1.0880903 1.717818 -0.2573947 -0.1926596 -0.27920687 1.7180309 3.1132119 -0.95419085 -0.4910569 0.09924305 -0.26399422 -3.606055 2.1412318 1.525948 0.1611296 -1.6334325 0.90998405 0.11001775 0.6480384 4.1036544 2.4651957 2.652086 -1.7594799 -1.5972701 1.0285078 3.628274 -0.075918995 1.0865661 -0.48161924 -1.7043115 1.1157262 1.4426582 3.8798957 0.3865675 0.43512514 2.9263113 0.1785157 1.4687533 3.1462424 0.49488878 -1.0635571 -1.5987661 -1.0877961 3.4910793 -0.62165374 -1.8311574 -3.3027945 1.5971812 2.4995975 1.8540368 -0.021134172 -3.3629673 0.53233844 -2.3207123 -2.2362835 -0.4857375 1.8609581 -1.0923412 1.8881847 -0.7749692 0.94103277 -0.4422127 -0.662179 0.93007416 1.7877187 1.1217203 -0.13801812 -1.9831507 -2.8013654 0.5438976 -0.54781085 -2.9305124 0.24130854 -1.1868318 -2.3385983 0.34114945 2.2593703 -2.1038368 -1.0516509 2.8407047 0.96457475 -0.2524985 1.0113536 -0.45980942 2.2550526 1.6149017 -2.1057377 1.1965606 -1.6503509 -1.8655299 -0.6687293 -0.8508641 -0.11129649 -1.9483355 -1.3606722 0.45059192 -0.43708378 2.571638 -1.1621376 -0.13026491 1.6057904 0.30339503 4.713323 2.230149 -0.58361095 -0.93816084 -0.5127079 -2.299991 -0.8781049 -2.954677 -0.8911945 -0.6370376 -0.80075145 0.7002309 -2.2195218 -1.4712479 -0.6961862 1.7008955 0.4977112 3.998995 -1.7040142 3.4405015 0.096197195 -1.3154885 -4.1302004 -0.45334077 -1.9294865 2.4122415 2.3710978	Cyclobutane-1,1-dicarboxylate(1-) is a dicarboxylic acid monoanion. It is a conjugate base of a cyclobutane-1,1-dicarboxylic acid. It is a conjugate acid of a cyclobutane-1,1-dicarboxylate(2-).
53477595	-3.4818976 10.924677 6.33937 -2.28362 2.8155832 -27.552412 1.6111232 0.7182828 13.7328005 8.149427 0.049434967 -8.80073 -11.734778 6.5816264 6.3439384 -6.290413 7.2538915 -12.347766 -32.41308 15.494281 -8.819063 -19.86506 -16.39329 -10.90186 -11.932852 5.842393 4.705464 11.528035 -0.0072728917 -10.440783 1.4124491 -4.1314573 3.9999373 14.595988 23.347353 0.8172975 -9.290037 16.950039 3.6464438 3.0264835 -14.722324 3.3801985 -1.2657721 1.8137066 -7.9075747 -0.9374206 -1.450332 10.070895 -2.1594832 28.569668 10.546808 -3.9257417 14.356855 3.5228648 20.84145 -1.3230958 -3.650085 11.254946 -4.4631524 -4.8041043 4.2468314 -11.930936 2.0616772 9.465096 -8.77428 0.4961068 6.1712084 5.3108006 -2.1180851 -8.307984 1.6218251 7.498386 -14.642172 5.330339 -1.256104 -8.672443 -22.343609 14.788748 -2.3234305 3.9272742 -13.542424 -10.26069 -8.462221 5.290217 8.746913 -3.4692273 10.6004 5.0803533 11.568352 -4.970545 -2.7275114 2.059781 0.33513144 5.867677 -3.1480942 -8.331271 10.868607 2.3196394 0.15983781 -2.9721246 12.935278 1.291636 -17.369812 -0.65524864 9.260444 4.8852367 -0.028488018 1.7444031 2.7101626 9.258061 -10.02967 7.8155346 1.7888485 -2.2515895 18.128431 -12.826687 -4.405375 6.554729 13.539115 13.153836 12.937813 5.4107556 -16.181173 -4.015738 8.507445 -27.550625 23.92742 11.214624 -15.335755 11.691499 3.5350995 4.151713 -16.2265 23.992504 27.495605 5.9899435 5.752839 -2.7111378 24.066607 18.914526 -11.084471 0.027843833 5.0284176 8.35784 32.05865 -12.740351 -11.189176 24.577799 -19.227806 3.764659 12.42515 6.1997743 -12.96932 4.9702344 -1.7327391 7.990112 24.131079 15.74481 29.038242 -7.8943167 -27.685356 1.0834638 -11.445203 -4.0318904 9.59738 -4.4733253 37.556477 12.587628 -16.176329 1.7420168 9.149725 14.967375 11.399485 -3.5446599 -3.2104752 -1.4376502 20.74077 17.908148 -6.4962683 -6.248408 -12.067644 2.1731021 -13.64749 -0.18030608 3.5437148 -2.6596081 2.1063602 -11.190692 5.79094 0.7030513 11.720956 9.3588505 2.6178224 7.5073185 -2.0369353 10.107833 2.731609 3.4009771 4.6908875 2.681215 -2.3992884 -4.100611 7.4222703 19.608185 5.3566837 -2.8039486 -2.5587304 1.4846302 -0.3384083 10.760278 1.0989604 -3.3226962 -8.729899 -7.8742375 -4.1790824 11.378199 -5.9014907 0.011700392 8.5394 -7.0101185 -2.5999913 0.92438877 -3.096691 13.428623 -10.784902 -11.037824 -13.1703415 3.4416516 3.4237792 7.6214123 0.4784109 4.08359 0.33055058 -0.20951751 -2.8128042 3.7918136 18.137436 -1.2763108 -17.567356 -7.760961 -1.6282872 -0.42953545 0.020222276 -4.5029516 10.699773 1.3976187 3.7349286 -10.167366 -4.551207 -1.7436126 7.556289 3.4725337 -8.720414 7.2761455 8.717554 11.452872 3.1931226 -22.137094 -9.348377 1.9001101 -7.28287 -11.617526 2.0296416 -3.247735 5.5578594 -5.2188053 11.120774 7.719888 15.443829 -4.5245 -1.6598823 1.3037266 5.327273 3.6974297 21.47743 19.90875 -2.9070158 -10.732748 9.38502 6.30435 0.30331656 -4.586282 2.2012415 -0.9838805 14.886934 -10.827579 -6.7154875 -4.570523 17.154394 3.6791763 10.020926 -6.494179 22.917173 -2.006836 8.1167755 -21.136982 -1.7310511 -4.124146 11.901821 6.844457	Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-O(CH2)2S(CH2)2CONH2 is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre. It is an aliphatic sulfide, a glycoside, a trisaccharide derivative and a member of acetamides.
6279	3.7097046 5.2080307 -3.4787023 -2.3962169 -6.7189684 -6.649222 -6.5463314 -2.1354582 2.9480119 8.8763895 8.839749 -6.0341516 -0.57358855 11.777598 3.1014702 0.77964276 10.987534 -2.2835593 -11.816654 5.521867 -4.0520334 -11.430159 -8.645761 0.34965026 -8.307543 -0.11154921 -0.92316914 15.48906 -0.009884335 -8.214291 1.1759815 0.5504481 -1.8010361 5.889675 10.201211 0.96881944 -1.890542 5.8597856 -3.6360219 -0.19479057 -4.6609306 5.5503902 11.106247 -4.641352 -0.8965831 -3.7460358 1.8360163 -2.4546332 -2.2809167 5.356195 7.414153 -7.0126257 4.91779 0.012914509 3.472936 6.837609 -0.6731181 4.9932294 -2.701777 -0.107690275 6.1871543 -5.0863185 -3.715209 11.679413 -5.4696074 -0.84811974 4.1549783 4.5536895 3.2751985 -2.7396345 -4.1457567 2.427751 -8.307845 -0.427463 4.898972 -5.1655345 -4.3656664 9.153946 5.057071 5.9581637 -4.5676203 -2.7150865 -0.54321474 8.920017 2.4671488 -7.6640472 4.80264 -5.0975766 13.137362 -4.8847103 2.9916677 -0.37714708 -3.4171782 3.5758028 -4.4259777 6.6796956 1.0815141 1.3396919 -3.446042 -4.383436 1.1531073 -11.121563 -8.6966 -0.70701957 5.101719 4.383805 -6.9898443 -11.3596115 -6.0843854 9.139295 -9.107613 1.6310141 2.399987 -1.4060853 8.383913 -4.5884733 0.1062634 0.0982745 4.8123274 6.867779 1.6824305 3.2379882 -3.2777634 -3.3666923 8.361287 -12.068889 11.634894 5.1338124 -3.1992416 9.983359 3.7377875 2.9187121 -12.191735 3.62773 9.628541 4.3394427 5.7492 3.9135673 10.790768 9.833218 -5.7656894 -0.16599828 -1.6590095 4.6024036 1.3426799 -7.3006134 -5.811985 4.640032 -4.3800626 -0.65004116 -4.6189265 -2.1726637 -9.175276 2.1594744 5.4003773 -3.140974 6.53087 3.716971 6.7648835 -4.7049527 -6.4925184 3.5759585 -7.3480024 -4.4592824 -10.569436 -2.5513349 8.964152 3.8160424 -9.026438 -2.515037 1.7343059 6.4306116 1.0128651 3.1141543 -2.8388448 -4.663798 1.7324861 10.083367 -2.230944 2.5366137 -3.3791535 5.486277 -10.2968025 -0.4386824 4.6664343 -0.6574622 -6.6750193 4.2653546 1.4134619 1.5337926 8.144292 6.7259474 6.857103 -6.165392 3.5344114 -0.060937464 9.485986 -0.64509225 1.2000878 3.2746046 1.2758348 -0.47859672 4.537551 8.398206 4.6635566 6.402297 5.255248 -0.5632838 2.4929073 6.408221 0.25322366 -0.9630626 -4.1560154 -6.927449 3.9172556 2.6015084 0.51168585 -3.4086742 -0.56946284 3.6253338 4.639698 -4.4723544 -5.046246 0.38686395 0.053683415 -6.6386337 -1.4007007 1.8581088 0.74037945 4.2757688 0.26025528 1.0616866 3.9614222 -4.1333833 2.5304756 5.160608 2.3582215 -0.8585619 -3.0048249 -9.464268 -5.1574636 0.83913696 -5.0048647 2.6662433 -6.86556 -4.4181166 1.0652658 6.2836905 -2.283323 -6.2663693 3.3595018 1.0321604 -3.3075256 2.3461542 -0.80126727 6.6719966 4.415604 -1.8044801 3.400746 1.0325365 -6.6847954 1.0118188 -5.746038 0.16586213 -6.5897417 -3.8097513 0.23188952 -2.2219245 4.279787 -2.6270266 -0.84274507 -2.173624 -3.461856 9.910597 6.868235 -3.5180073 -3.1510267 0.3525677 -2.049623 -6.360477 -12.13712 -3.683702 0.47400868 2.9425478 -0.4930175 -7.3615985 -9.342124 -0.13944575 8.741211 3.6384988 2.9196906 -1.8235292 12.388929 0.99157625 -4.1641893 -11.205625 2.169791 -3.3878374 1.4357005 6.0453925	Medroxyprogesterone acetate is an acetate ester resulting from the formal condensation of the 17alpha-hydroxy group of medroxyprogesterone with the carboxy group of acetic acid. A widely used progestin in menopausal hormone therapy and in progestogen-only birth control. It has a role as a progestin, an androgen, a female contraceptive drug, a synthetic oral contraceptive, an adjuvant, an inhibitor, an antioxidant and an antineoplastic agent. It is a steroid ester, an acetate ester, a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a corticosteroid. It derives from a medroxyprogesterone.
24779476	6.344991 11.919679 3.1227512 -6.9006042 2.9877172 -8.559517 -6.3202577 4.175774 -9.070861 8.868831 16.980122 -8.536398 4.869931 4.5707946 2.1177115 -5.989872 3.168249 7.285104 -19.09892 3.6156397 -3.6883693 -6.158609 -1.1140425 -11.1568 -10.080227 7.6985736 0.62786216 16.16762 -7.6002345 -10.794738 -0.49504265 -8.053719 -5.9216523 6.2128153 17.043312 10.614097 -1.0007944 17.374804 -1.2234519 6.4924774 -0.81485546 -9.877509 -4.9579997 -4.9653955 -13.712143 4.7367916 2.9131322 1.2563602 -2.4172728 3.685891 13.698388 4.376841 11.548384 5.0676575 7.947043 -9.582338 -0.48471922 0.42635646 -2.5914562 -8.009079 1.2913125 -14.24714 2.7489984 16.56141 4.1088037 2.7602372 3.7367556 -3.33185 8.307111 -10.309249 3.3325706 0.038959153 -8.23953 5.2785263 -1.0022051 6.0064063 -8.91138 10.801944 5.625459 6.3254504 -6.113211 0.36832184 2.1878457 11.307799 1.4537035 -1.598432 4.1705875 3.8913314 17.391428 -9.16153 -0.23255928 4.2953253 11.374037 -4.48451 -4.945488 1.3655261 4.7050753 0.1256625 6.150416 6.891985 7.663931 3.997281 -6.0304713 -1.8858438 -13.694611 5.164108 -0.09182241 -2.856185 7.3884163 13.692425 -9.207965 -0.0042837504 -16.728395 -4.854922 4.0914855 7.544703 -9.168435 7.995944 8.726193 10.713945 19.799341 0.4456167 -2.8493366 1.3637258 10.494919 -29.791939 16.137794 20.748655 -4.1456866 16.307278 13.866785 -10.085957 -7.829313 5.4233084 12.348465 -2.2028124 5.9231014 1.2658474 18.84418 5.8052588 -6.1122766 0.91206145 1.9432586 5.9636087 16.746769 -21.329245 -2.1713042 17.011438 -12.819422 -0.098712035 2.9660225 -0.71266985 -17.157343 2.397584 -4.892083 5.752022 2.8368254 15.247042 22.150179 -4.5538864 -14.321923 9.149989 -6.475579 -8.6061535 14.694996 -0.94537497 6.098767 14.4952755 -7.086449 9.809448 7.1136193 14.640468 0.84645665 3.9485352 -1.3794782 1.5162327 22.260256 5.564299 -9.227437 -10.767388 0.5651772 4.457719 -7.867803 -4.4117746 10.4457655 3.9591327 -5.9931936 0.7922912 4.829055 8.649165 5.7024603 18.670847 0.4396324 -3.028742 2.6249666 4.415388 6.1751003 6.955846 4.922795 3.6136959 -5.3873057 -0.0370524 3.9313805 1.6431866 7.4390388 -4.221311 0.40696716 -4.8545146 4.6732173 1.0559154 -5.954257 0.8197862 6.153581 -11.164038 -0.20177054 -1.4150306 -0.073923506 -3.5178728 13.376879 -5.2328672 -5.35098 11.522085 -7.951182 4.4290957 -22.477552 1.6010649 -10.71544 -1.4992405 -3.8728683 6.40682 8.103184 5.7901936 -2.6732733 -9.343022 5.5267825 0.06962117 15.971031 -4.0248885 -11.663452 -6.753862 -1.7544634 -0.30851018 4.575488 -5.9708138 4.6359916 5.193712 -2.638815 0.75185025 -3.0072143 14.2993765 8.530977 4.8834896 1.4263257 1.5606718 4.122097 -5.2605457 10.542666 -7.2812085 -10.193333 -7.160493 7.6471457 -6.998014 -3.4849942 -8.242245 9.76653 1.4016793 6.4613066 -6.5090632 11.077061 -4.8605123 -6.562738 -1.1931407 3.0947678 1.5202435 3.8705542 18.39739 -1.7917889 -4.0523014 10.225704 -5.5681524 -4.880983 2.7728922 -7.468375 1.9053208 11.569028 7.373751 4.504519 -6.6587963 8.082171 7.030011 9.787429 4.0334816 9.293643 -4.532393 8.983934 -5.9380064 -1.434144 5.298031 3.3724978 5.5816402	1-arachidonoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 20:4 in which the acyl group at position 1 is (5Z,8Z,11Z,14Z)-icosatetraenoyl (arachidonoyl) and the hydroxy group at position 2 is unsubstituted. It has a role as a mouse metabolite. It derives from an arachidonic acid.
136041717	-2.1487906 7.336202 3.3956473 -5.6440105 0.652167 -14.304883 -1.7884674 4.0688233 1.4829499 5.945636 4.309083 -7.2215824 -3.0602248 -3.9393935 -0.5223989 -5.7280755 -2.1723247 -2.371346 -14.938131 7.613145 -11.212084 -11.76098 -11.423297 -9.002917 -4.775366 6.706485 3.611611 5.052932 -2.8073788 -7.2345233 0.87787634 -9.107293 0.7715794 10.013497 12.828073 1.895212 -5.776114 9.730178 2.7375793 4.7891865 -7.945444 -3.4681349 -3.0592208 -0.21283773 -7.7641387 -0.58662564 0.32588094 6.63491 -4.821454 15.438114 10.51306 -2.87179 9.662299 4.8065467 9.84398 -2.97655 1.307891 4.1009007 -5.1910567 -2.5895162 3.427123 -5.1312838 4.5151424 6.062726 -5.3852396 3.723859 5.170784 2.5119472 0.5321468 -2.1233244 0.6771826 8.163072 -11.125861 -1.425218 -4.4996157 -3.4264586 -12.336713 6.267012 0.63982934 9.062456 -10.006491 -8.208965 -3.8700352 6.8746424 5.464371 -6.037745 7.891679 6.162112 8.600168 2.0219762 -2.2550423 1.9460675 -1.6012421 4.946502 -6.119143 1.1164058 4.4124355 -0.034660593 -2.2531402 -2.4731 9.363168 0.1488215 -11.151845 -3.5202658 4.873811 -1.7029793 0.68477815 -2.262052 0.24101478 7.4025764 -6.551769 -0.92620414 -2.8949535 2.321108 13.213801 -5.8840446 0.6594008 1.5921589 8.354059 6.596154 9.264658 -0.4247353 -13.259916 -3.6228 5.307682 -14.987898 17.502436 9.485339 -4.4234757 5.60609 8.29649 0.9994499 -9.318144 12.54527 13.861738 0.25914317 3.667759 -1.9930992 18.849861 5.419506 -3.8377802 -2.6108756 4.557123 9.404825 16.613733 -9.287842 -1.9533244 15.666872 -9.978061 2.713331 5.3280983 5.4707036 -12.637978 -0.12332925 0.9781524 2.6896927 18.268326 9.369722 13.729744 -4.058063 -14.821629 0.9831337 -8.597152 -4.6440945 6.206706 -8.330412 19.3394 7.5130153 -11.446798 3.7799997 1.6554396 8.506593 6.09783 -3.0857024 -0.33041668 -2.966306 12.85831 11.714693 -4.1066437 -9.77706 -0.79736763 1.0978614 -6.6155124 -0.92543375 3.9457083 -4.0818987 -1.8575922 -2.0392456 8.596342 5.525637 11.774387 13.481666 -1.4792488 2.9438493 -7.089474 5.7156672 2.7994437 3.4244158 4.6620994 1.6405156 -5.6699076 -3.4429755 7.081885 12.349326 0.9779756 -2.5063732 2.2921607 1.4209439 2.1440513 8.437128 1.1866717 -0.16259046 -1.2234492 -3.2401881 -0.20825092 5.0421257 -6.046815 -0.69226843 6.1061625 -1.5933795 2.322679 0.09546454 -2.8568714 7.2639675 -12.567924 -6.1603174 -6.545859 -0.55879104 -5.021526 7.255525 -3.4808686 4.9946012 -3.0048494 -1.36562 4.8158693 0.34948233 11.449217 -0.40578854 -4.6383057 0.36885402 3.6389024 -0.44853702 -0.9763214 -4.2563796 6.042852 -3.682581 -1.8425509 -1.7979146 -6.6300592 2.2407248 9.0068445 3.9627323 -2.8572426 7.309889 2.9756038 4.974325 4.7193346 -16.631721 0.01942645 0.17685103 -0.962101 -5.8456793 0.69606763 -3.338112 3.2096221 -0.6822426 4.8245606 5.614566 13.522132 -0.50849664 -2.5784838 2.559235 3.4050236 2.5892925 13.251429 3.320345 1.8251083 -4.9778023 0.8434974 0.5190969 -2.0844786 -3.569962 -2.9669256 0.43949443 12.536357 -6.501302 -5.241293 1.2537423 9.184988 -0.45625144 12.039692 -5.4423294 11.65452 -5.8522816 1.8462666 -15.8689785 -1.1169575 -2.2815387 7.6554327 4.623082	Streptothricin F acid (pH 7.3) is a primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a primary aliphatic ammonium ion, a monocarboxylic acid anion and a guanidinium ion. It is a conjugate acid of a streptothricin F acid.
15558638	2.1214414 4.17348 -2.60269 -3.3134086 -7.9424796 -2.6954265 -3.3604398 0.1109854 1.2132039 5.4564657 4.5154743 -2.4621425 1.9171448 7.703633 0.8225046 -1.7893913 10.946377 -1.9735761 -8.2430935 1.1889119 0.3943981 -6.2236323 -3.2669196 -4.5547442 -4.5351415 -2.269603 2.601445 11.804797 -1.2188925 -3.2669973 -0.41050118 0.26655924 -0.024099126 4.758648 7.1885276 1.2279993 -0.52422106 4.2020206 -1.6048815 -1.4466343 0.40988114 1.5829873 4.940313 -6.1715655 -2.0802069 -3.0726829 -0.08456871 -1.1105918 0.82826793 3.9328518 6.486968 -4.3968716 4.596388 5.057096 2.6707966 4.252416 -2.1493921 -0.17936686 -2.105084 -1.6801058 2.0583475 -1.9347907 -3.896723 9.783506 -2.9216545 0.7768123 3.3539567 2.2592716 4.0828886 -0.95474374 1.6157753 4.054205 -7.8507795 -0.9468048 -0.5562555 -2.1168048 -7.228669 6.889153 5.7676253 4.3290524 -3.3240275 -1.660173 -0.6591455 5.382904 1.5897822 -2.4170787 -0.59880817 -2.9618418 6.711797 -3.6233597 -1.3854877 0.6482692 2.1585824 2.1806123 -2.5391133 1.541079 3.885672 0.4379692 -1.0164224 -2.1964633 4.9093223 -8.081525 -6.7950788 -1.7865801 1.051165 4.076106 -1.9445548 -5.0838995 -0.58298177 4.381369 -2.525764 1.2042462 -4.238248 -3.0892153 0.75014186 -4.693681 -1.3410563 0.4262608 4.365993 6.492841 3.2514224 0.7724116 1.4190257 -1.9339846 4.609838 -10.438735 7.7999215 0.8422987 -2.2358186 5.1936016 4.090912 -2.354474 -9.131181 4.308439 9.572809 2.8109708 1.0351443 2.3376265 9.378264 9.014761 -4.445817 -1.542 -2.6626987 4.415554 5.8345375 -10.588177 -4.3052874 3.8934176 -6.489996 0.44237095 -2.7136426 -1.5033319 -10.889595 4.1443443 3.5710967 -2.3366752 2.8931975 6.87687 6.3851175 -6.06474 -7.382015 4.042947 -0.94583863 -4.6893044 -3.5589607 -0.29941154 6.6088295 6.6533074 -6.4931383 -0.5634805 0.5677252 6.209783 1.1139408 0.8848778 -2.3240438 -3.6360958 4.1653395 5.1099586 -0.36840746 1.8789483 0.8994896 0.86690235 -5.482395 -1.5132945 2.4295638 -2.3963964 -8.850907 2.435951 2.5314007 0.6949968 3.7771523 5.3455877 2.4001105 -2.0514784 1.7230525 0.4439721 7.015597 -1.2102572 2.1993115 4.1497993 -0.49786496 -1.423079 2.5657804 5.987475 -0.8734743 0.08229002 3.0069382 -2.4697108 2.9484615 1.8814263 -1.4321603 3.4941874 -0.3735856 -5.660675 3.6509774 0.54045105 0.8110737 -1.2031242 3.4232085 1.7829585 1.5593194 1.9044286 -4.000098 4.029083 -6.903105 -0.29598948 0.3319387 0.54849535 -0.035492446 1.4302061 3.3438013 3.732413 1.8773006 -5.612726 0.9789201 1.751646 2.1261015 -2.744154 -4.38988 -5.405927 -0.15595664 0.78423655 -2.4122877 -1.5070096 -2.839128 -1.655075 0.6559322 1.8019229 -2.993329 -1.1144166 0.66852 1.6233747 -1.7277497 -0.77298826 1.7094568 1.3142902 4.91841 -4.9112287 1.2923186 -1.341403 -2.7234433 -3.3908367 -4.0621166 -2.4020996 -4.5584493 1.7100213 2.7582655 1.8681111 2.087462 -2.145449 -0.6572483 -2.3489764 2.4819763 8.057536 1.7776896 -0.4337445 -0.023835719 4.906251 1.2616397 -3.1817148 -12.398571 0.33059227 -5.4632044 0.88166213 0.302504 -3.052453 -3.5710387 -1.3606782 7.245313 3.5267618 4.186657 0.88627875 9.565451 2.4681606 -0.90776265 -7.7559724 3.729887 0.937006 1.3150212 5.1553674	Bioallethrin is a partly enantiopure variant of allethrin consisting of a mixture of two allethrin isomers (1R,trans;1R and 1R,trans;1S) in an approximate ratio of 1:1. Widely registered mosquito adulticide and spatial repellent. Bioallethrin is a synthetic pyrethroid used as a pesticide against household pest insects such as mosquitoes, houseflies and cockroaches.
72301	-1.5327117 5.344065 -1.6917193 -0.88500017 -2.484791 -7.2663717 -10.029917 -3.4224305 -1.1234854 1.6984823 10.276381 -9.344332 -0.3119213 18.494871 6.4356413 2.0720818 7.1171813 1.7820494 -10.315522 10.0157585 -2.5588856 0.51414096 -0.7908906 -6.949001 -2.5715616 0.044859946 -3.1974983 14.49482 -1.7158605 0.09584722 5.1155567 -2.0048187 5.102788 6.5239625 2.0136018 2.50976 0.6554621 2.5059724 -0.39642346 -4.4194245 -1.4213605 4.4264703 -0.029851973 -6.6310353 5.632818 -9.978917 7.308962 -9.007334 3.5922916 3.1786156 5.3042107 -5.627701 3.5326836 2.7778926 -1.0921035 3.03372 -3.8985357 -2.3374124 -5.532096 -2.9453008 -4.193725 -1.5330367 -7.08528 7.4391437 1.7121332 -6.1970572 -0.119775094 0.87930024 0.4387759 3.3951192 0.68111944 1.4871024 0.70797 0.40992242 0.6934832 -3.1242712 -8.856579 13.346078 10.077878 8.808144 -1.5433332 -5.365656 -1.739624 2.7243364 3.1887681 -4.8273077 -3.3825524 -7.4841986 15.514605 -5.6616344 -2.4924326 -5.092555 0.03689839 -0.6423759 1.7836664 5.298216 -0.44893163 0.7810823 -1.4078867 -1.1418277 0.15414509 -10.984951 -7.7822795 -3.3509989 3.926193 4.978185 -0.79214346 -10.631831 1.0869732 4.8928475 -3.3681657 -3.0470595 -3.5632725 -1.3799864 11.058562 -4.662232 1.2149879 1.5212934 3.7342231 3.541618 4.391144 1.0865276 -2.4677935 1.6958528 10.19939 -11.607212 9.178835 5.637125 -5.71015 4.9266486 3.2900429 1.382319 -11.70343 3.0783153 10.939479 5.5841594 1.3753897 1.1702027 2.6250343 8.006356 -5.7971897 -1.4213455 -1.9901966 3.0394118 6.4310513 -6.244462 -3.7906828 1.4750651 -4.3762317 4.8791604 4.9808183 -2.8479924 -12.603811 2.5947468 -2.7953691 3.8870847 6.0903654 -0.49828273 3.4638627 -7.4598575 -8.274126 -0.24493329 -5.306833 -2.9646041 5.8300915 -5.856609 8.921023 7.6892514 -3.523758 -3.1345918 0.49507582 1.4709251 4.7699747 -1.9895123 2.8558757 -1.5991081 1.0049131 6.382674 -5.884317 2.1748283 5.2214346 1.0686581 -5.651329 -3.5903835 6.087889 -4.8411603 -5.2240505 3.1478164 -0.06769701 4.354649 2.2932973 -2.8431458 3.625687 -2.0485535 -5.164148 0.83487815 2.6180274 -5.3012576 1.3646629 0.7946243 8.240911 -3.9569345 4.60188 2.249599 4.2009225 2.567263 -2.075171 -0.7569414 2.9169683 4.8000264 -2.4518023 3.8559897 0.41963094 -1.2235099 5.0979404 2.0647717 1.4107344 3.3494577 -1.8238447 -0.765669 8.808329 -9.75509 -4.7095885 -1.9574561 -6.0876613 -4.5992775 6.593414 -3.3846326 -0.34449658 -3.5280504 4.237286 8.178708 1.4785104 -3.3926892 0.36231977 3.0162418 -2.818549 1.8818954 -1.3819662 -1.6016006 -0.954754 -7.485981 -4.109103 -0.94759035 -1.9414217 -1.3660324 4.4666853 0.9073347 -2.1567748 -0.12869278 -0.46746084 6.225466 8.982532 -0.4422717 -3.800383 -0.84739286 2.235796 -6.598693 1.2075943 -4.9903684 -4.5118647 -4.2082524 -5.504336 4.05559 -9.076949 -1.9305241 -4.32229 1.0074989 0.56351614 5.3681936 1.7607563 -5.504316 0.5628409 10.188173 10.917817 -6.2810197 4.125021 3.8103352 -0.33487564 -3.8024378 -13.988662 -6.40066 -11.338419 6.9834795 6.23154 -6.121513 4.3956594 -0.2675004 6.1030927 -1.1382117 0.32264632 1.0656474 11.165622 -4.6138287 2.619878 -5.140017 -1.1950951 -3.4991446 1.9942274 8.517011	Tetrahydropalmatine is a berberine alkaloid obtained by formal addition of two molecules of hydrogen to the pyridine ring of palmatine. It has a role as an adrenergic agent, a non-narcotic analgesic and a dopaminergic antagonist. It is a berberine alkaloid and an organic heterotetracyclic compound. It derives from a palmatine.
5281515	5.543525 3.9294267 -2.6573188 -1.097551 -2.674483 0.45030275 -4.613046 -0.30550963 -0.3503108 5.86769 4.324159 -3.2527049 0.2625687 10.546968 1.9097607 0.44606224 9.04976 -2.104624 -3.6884162 4.463578 -3.3108277 -5.565152 -6.376416 -0.22463398 -3.850175 1.2740082 0.05311336 9.011423 0.6059791 -2.9301798 1.3243185 0.42669144 -1.4528933 3.8706334 6.448566 -1.4408652 0.13843618 2.525731 -3.702527 -0.5132107 -3.6607718 1.9124017 9.328039 -1.1929367 0.05208707 -3.1394687 1.8887604 -2.9608808 -0.8601761 2.3185291 4.1012406 -3.4729729 2.5545776 0.08471677 0.8555851 5.620126 -0.023621783 3.9063587 -0.87476677 1.0371081 3.6641202 -2.6278982 -3.2238953 6.5241823 -1.1501625 -1.2632076 0.981959 3.2253618 0.32333308 -2.0257735 -1.1924088 1.7410063 -2.6308103 -3.1125093 3.83921 -2.7086818 -0.6166662 5.1320906 4.6615276 3.2731495 -2.3827784 -0.56922776 0.28618604 5.71247 1.9749628 -3.674298 1.8335582 -4.8603544 8.361078 -3.6539192 1.5987431 0.46886766 -2.405046 1.7266116 -2.4117517 3.4198601 -0.80441064 1.0219119 -3.6555352 -1.0956906 2.0625236 -8.056235 -4.4786234 0.62631077 3.6520567 2.5920365 -4.020977 -4.8555336 -2.1192248 3.8040748 -3.9215708 1.9787679 1.8698548 -0.24961889 3.613987 -4.4388747 0.18329033 -2.2821374 4.643854 4.3058066 0.7464481 1.9901931 -0.8971648 -1.5698601 5.4271436 -6.4088783 4.37693 0.30698156 -1.5017296 5.6039734 2.1419547 1.0290844 -7.6435432 0.82732487 5.7266345 2.263865 2.738822 2.9494605 5.023321 5.678586 -3.2238605 -1.0087154 -0.17803368 3.4240634 0.104796916 -3.0488174 -3.4789972 2.8254602 -4.2901597 0.22785509 -4.3854423 -1.7935627 -5.170411 1.9715286 2.9956262 -3.2641761 2.4581351 3.2144818 2.0193908 -3.510774 -2.2027178 1.5815648 -4.228306 -2.4383268 -6.1020765 -0.2961693 2.4744601 1.588605 -2.3667653 -2.5670834 -1.7113018 2.1038513 0.36460313 0.74174774 -1.4436564 -2.4363217 -1.7615974 4.53211 0.45015183 2.8831444 0.7056601 3.6765993 -2.4183004 -0.7310015 3.6529639 -1.9009023 -4.85448 1.196272 1.0560328 1.946728 4.981595 3.134475 2.23004 -3.5205312 -0.13746823 0.48870528 3.300012 -1.1588275 2.014295 2.6395528 3.315301 -1.405255 3.7849045 4.1902823 0.68894225 1.3929816 2.451472 -1.6480316 1.493031 3.9535558 0.8078178 0.9446126 -2.4419208 -2.9820921 2.0262156 1.1902184 0.6210248 -2.935298 -0.7018049 0.19577527 3.7479367 -2.4789205 -2.48571 -0.024445392 -1.9974447 -4.1964126 -0.7941809 -0.72008616 -0.6747773 2.1467743 0.07575379 -0.3027014 4.2529373 -3.5435925 1.9613073 2.559187 1.9903266 0.070045084 0.34738147 -5.98747 -2.8002422 -1.5587904 -2.759658 0.6692168 -4.38491 -1.6441094 1.0928944 3.4324093 -1.2465029 -3.6599915 0.14992823 3.3067293 -0.65468395 1.1424865 0.64863586 4.3771296 5.027173 -3.1729202 1.2043678 -0.7726358 -5.6125045 2.19113 -4.6239276 -2.1423278 -6.7224083 -3.331397 1.1374503 -1.2470087 2.459241 0.51115465 -1.1911272 -0.08289581 -2.358856 5.4549723 1.2560136 -5.461708 0.23170786 2.138033 -1.3698105 -4.6274576 -8.423754 -2.3723626 -1.7851248 1.1566513 -0.38268968 -5.2591543 -6.4312406 -0.32847953 4.1010156 2.2622085 0.41537255 -1.1061903 7.2852044 2.6941688 -2.6373181 -7.1142755 2.4618883 -2.5710385 -2.0441928 4.507768	(-)-beta-caryophyllene is a beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has S configuration while the remaining stereocentre has R configuration. It is the most commonly occurring form of beta-caryophyllene, occurring in many essential oils, particularly oil of cloves. It has a role as a non-steroidal anti-inflammatory drug, a fragrance, a metabolite and an insect attractant. It is an enantiomer of a (+)-beta-caryophyllene.
5283066	3.2163363 6.7729554 -0.70558476 -3.677079 -3.7205613 -6.018757 -3.8020694 2.7083466 -4.3558884 7.1079245 7.0542955 -4.254247 1.0967455 5.9959855 0.6311094 -2.1155694 9.30417 2.6973834 -13.666676 4.049167 -4.898813 -7.488503 -1.736128 -9.555039 -7.223265 4.249774 3.9648468 13.444401 -3.3109155 -4.9339666 0.09875029 -3.0812275 0.39099064 9.509546 11.432758 6.014694 1.0471718 6.846934 -3.7999022 3.5391543 -1.9135736 -3.670681 1.6885477 -2.2695246 -7.5582986 0.45598117 1.9102772 0.7678938 -0.993295 5.8007207 7.1772065 1.9749328 7.196026 3.942755 3.0129764 0.7358957 0.84330523 0.52820283 0.24116111 -5.122182 2.5266194 -8.4396925 0.6920328 12.144491 1.3346158 -2.9621875 3.7076554 1.8663836 3.955107 -6.2044473 1.6584649 2.9715388 -6.688913 2.8594327 1.5546726 0.1248665 -6.100904 7.9243565 4.123659 1.4170659 -4.8917513 -1.6640487 2.6599739 7.952422 2.4840314 -3.392883 0.63582355 -0.29162064 10.275626 -6.8430634 1.3803805 1.6021794 5.351919 0.27673832 -1.8713509 2.5029817 0.23026711 1.853123 2.1909633 0.98713547 3.8090744 -0.759743 -4.4536495 -2.289685 -1.0024581 4.8585825 -4.2761755 2.3007016 2.1472232 8.722225 -7.785978 -2.035469 -8.269913 -4.74516 0.40330437 -1.7349104 -4.387971 4.8225465 5.248561 7.961377 8.392786 1.6712995 -1.152221 -1.312316 5.57771 -14.601529 9.348489 9.485492 -5.542038 9.066863 8.116179 -3.8086703 -6.6963835 2.7124128 9.014952 -1.2148694 3.134092 3.714192 11.547621 5.4827137 -4.274429 -0.8260634 2.0533931 7.1714325 9.44357 -12.763179 -5.4743977 8.644719 -8.4175415 0.9242083 0.6468516 -2.4597974 -11.368836 4.3505416 -2.371998 0.4420691 3.9039147 7.9284062 12.441057 -5.366048 -10.508564 4.9986973 -3.708995 -6.089159 2.0006607 -0.18168509 8.704553 9.014356 -6.2477317 1.8721985 1.6705003 9.907415 0.51333886 1.0960016 -1.1377522 -0.9638676 11.203869 6.826883 -5.9308 -1.974569 2.2155874 -0.4081336 -8.404617 1.8826342 6.3312893 0.8820058 -3.1956396 -1.7362461 4.188925 4.9066186 3.426012 8.994831 2.149132 -3.0347588 3.1038504 6.516376 5.43172 1.701012 4.175714 2.9189804 0.0770739 -0.40124527 3.1408699 2.8137164 1.4497848 -1.3394228 0.056770016 -4.292982 2.713383 -0.938282 2.0392244 2.724603 3.513574 -6.618586 3.6851444 0.90441036 -1.9239157 -3.812481 3.8919532 -2.2763162 0.0871097 3.2684689 -3.954817 5.3535357 -12.337704 -0.8602311 -6.4059505 2.281918 -3.1858754 2.5302968 4.081922 1.7378371 -0.21896768 -2.6638243 0.9215356 -0.50024843 8.059156 -1.7791592 -5.370991 -6.525489 -2.091226 -1.0851724 0.17559001 -2.7668598 3.566493 2.677909 -0.6633134 -1.0046313 -4.654306 3.767958 8.209229 3.47832 -1.4386346 3.82606 1.8997115 -2.6523333 8.80321 -5.1215816 -5.9272494 -1.6553762 0.90953535 -3.6876202 -4.644455 -3.9988837 0.54897666 1.0549086 7.4804654 -3.5499496 8.0214 -2.8076763 -2.637142 -1.691176 0.8832242 2.5188358 3.2138877 7.6330476 -2.872014 -0.98113704 3.2579765 -4.546765 -9.125844 2.2886615 -3.7206736 0.97651184 6.862722 0.9597272 -3.5277305 -2.9379964 9.072021 6.471689 4.7800255 -0.9266906 10.867512 -2.2054234 0.07843278 -8.641885 3.4645028 1.9976349 3.7666361 3.3923373	16,16-dimethylprostaglandin E2 is a prostanoid that is prostaglandin E2 in which both of the hydrogens at position 16 have been replaced by methyl groups. A synthetic analogue of prostaglandin E2, it is a potent inhibitor of pancreatic function and growth of experimental tumors. It also protects the gastric mucosa, prevents ulceration, and promotes the healing of peptic ulcers. It has a role as a radiation protective agent, an anti-ulcer drug and a gastrointestinal drug. It is a prostanoid, a monocarboxylic acid, a secondary allylic alcohol and a member of cyclopentanones.
5147705	0.2938484 1.3776423 1.7320449 -3.6967092 -2.306581 -6.565878 0.28774768 4.487067 -3.8719954 4.884131 2.0703716 -3.7863708 -0.1631145 -5.370327 -1.7823952 -5.7557487 1.4889 -1.651218 -5.390689 3.2287717 -5.734849 -5.41913 -4.0741267 -9.645999 0.015403882 7.0897727 2.4716873 4.9713793 -0.33792925 -9.400287 -4.231821 -3.9685836 -1.594564 6.1083283 2.0994494 3.1815302 -1.8577027 12.885332 1.0383214 8.815488 -5.912371 -3.4914713 -1.7394959 -2.785629 -3.4991043 5.4298854 0.21529235 -2.8057 -3.5740163 2.2037938 5.9906344 -1.4105786 3.414181 6.724966 5.332829 0.09091139 5.117679 -2.4290335 -2.0815914 -1.1564547 -0.39381897 -2.3411796 1.7837167 4.2814455 -1.4119016 1.4204036 3.426211 -1.0984752 2.3184242 -0.984938 3.1801257 1.0734146 -7.282354 1.1711171 -6.133006 -1.8883648 -0.6445456 -0.76309854 3.9701555 2.1340556 -2.7439888 -6.1836996 -4.213003 0.8249632 3.9399946 -2.1802216 0.19341005 9.8867655 0.50034255 1.0929143 -1.7596967 4.849368 -1.9178644 1.8519404 -4.373669 1.9344349 0.7070929 -3.1558964 3.0668528 0.6619624 2.7944045 -3.6821835 -4.220943 -3.1739767 -7.198876 0.17457224 -0.27669078 -2.3575535 0.029156212 5.499561 -5.052197 1.5532862 -7.8683043 -1.8001239 2.7508454 -0.27724463 1.6244631 3.784355 -1.051505 5.3506083 7.226199 -1.3126556 -3.7044306 -3.3505213 0.5399995 -7.7279415 6.3319726 5.96522 -0.8757703 4.103068 8.16429 -4.638481 -6.868917 4.9464545 6.612963 3.3789496 1.0747812 -1.8907775 13.450796 -0.030481279 -5.3082337 -0.11225114 -0.6177479 3.5443616 5.296601 -7.9583263 0.69159037 4.4951863 -0.39715335 2.2252436 2.386037 -1.5272826 -6.356383 -0.9858186 -1.977711 0.23907882 8.247773 1.9640255 6.523751 -0.1454301 -10.274478 1.2688222 -4.044717 -4.545552 2.1637511 -6.2202454 6.9468904 6.6713977 -4.310418 5.7218947 2.1199834 0.44323108 4.829954 3.2380643 1.6609832 -2.675544 9.566292 6.2345333 -6.7277894 -4.5359316 5.667786 -1.3972636 -7.4556823 2.0980022 2.6050863 0.49716616 -5.7512255 6.7566624 0.32235909 3.2803912 7.5541058 6.103108 -0.32716626 2.7677116 -4.161066 1.089648 4.3875628 4.013755 0.42448092 -1.5116551 -6.634985 -2.477111 1.2424355 5.383855 0.5020908 -4.4470224 4.4360733 4.0750923 -1.072152 4.8331127 -2.1802697 3.3852546 3.5367439 -2.7928305 7.060643 -2.7449813 -6.743595 -1.9898369 3.9046133 1.5335596 -1.3913817 1.8715534 -4.474702 5.9982057 -8.032937 -2.5946293 3.0702188 3.2076397 -2.1116498 -2.4875276 2.6865535 2.7346978 -6.8897767 -3.3491209 3.442247 4.4434853 3.7543569 -2.1882534 -2.0102425 2.363339 4.871528 2.1481261 -3.3495736 -0.4087797 1.9123559 -5.7568727 1.9400456 3.155347 -4.2191405 0.27695262 8.789183 -0.3581272 0.33322734 2.8888738 -2.5603912 -1.8357935 5.8890023 -3.3555336 1.166425 -4.4738007 5.7461586 -5.925286 4.4681196 -0.59249616 1.6726161 5.0878882 2.5033493 -2.161792 4.684633 -2.071661 -3.3047504 3.324476 10.777528 6.532176 7.473435 1.1333555 -2.732254 -2.6163235 -3.5481606 -3.2304902 -5.6983914 -1.7133898 -0.38461825 -5.349303 2.8295066 -0.0629147 6.032738 -1.7882922 1.8303206 -2.387932 9.032462 -0.11966003 4.551188 -1.9840637 0.8884978 -7.332784 1.4876602 3.1400516 10.5376625 3.4252336	EDTA(3-) is the tetracarboxylic acid anion formed by deprotonation of three of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is a conjugate base of an EDTA(2-).
16760394	-1.5099838 10.36901 3.0161831 -15.23152 -4.0325565 -17.850683 -5.824443 2.1466403 -7.5294213 2.3667483 9.967731 -10.530528 2.2717166 -1.4070628 -2.1419566 -7.3126583 3.7394264 -0.27502477 -13.618959 9.940177 -11.885969 -6.4753494 -0.18183047 -12.170399 -8.5350275 -1.7614939 6.862488 11.150527 -6.4011016 -11.406341 0.050297514 -7.8371634 -1.5391794 12.1391535 4.891496 9.955141 -0.7772306 8.833594 0.83094656 14.810988 -4.2114882 3.6973155 -1.649364 -4.5922503 -14.219872 -6.651424 3.5506523 1.7423663 -3.6009212 11.306311 14.859603 4.5980988 2.774269 7.747738 7.678319 -0.28217942 8.111611 -2.1041946 -4.7368817 -3.4594443 -2.092001 -7.1276727 6.9260554 9.397169 -8.622839 6.7294908 7.73742 5.238127 5.3106174 3.880746 -1.8057628 12.518454 -13.373134 3.3366675 -7.59857 -2.4237492 -12.819338 4.1402903 3.1327035 14.872018 -12.747059 -8.867796 -5.7034 9.350186 9.595467 -7.7686577 -0.23955044 6.1968365 15.068569 -0.62545806 -3.0685565 -1.4837652 0.6550747 11.142637 -0.73332757 4.3466067 4.436019 -1.3165834 -5.897546 1.6056863 3.506979 -0.9285944 -7.612768 -10.351568 -2.2410092 -3.910212 -5.098454 -7.689682 -1.8187677 14.343702 -10.603337 -10.837985 -14.534486 3.262593 3.4326873 -2.8951402 3.5187871 9.282415 2.920994 6.569662 7.8717003 -2.88293 -7.7801495 -3.2767768 11.639637 -18.295158 19.462347 17.350481 1.1700436 7.100697 19.257467 0.6863771 -14.146765 15.444722 11.216846 -0.4721077 -6.002275 -0.74337053 18.90845 2.58319 -5.696834 -4.6675124 -2.2569847 8.458041 18.527037 -21.833735 -2.4660704 7.484119 -11.010068 1.6449531 6.8497515 -3.2016008 -11.493311 6.5264373 -2.3632245 1.1765286 10.81182 7.234416 15.116126 -10.3594 -19.626324 0.025038794 -6.720399 -11.704793 4.209384 -11.054241 23.307959 9.586812 -12.890821 2.3898623 -0.54705364 10.146525 5.6405087 6.0222697 1.3224752 -8.612539 20.73803 16.738268 -18.659378 -19.627457 14.327277 -1.828994 -8.13736 7.1326838 9.723118 3.749105 -11.075421 7.859435 6.0348215 10.729499 12.812263 10.33261 5.928362 -10.541976 -3.0954964 -2.9726079 11.499013 5.586281 2.393081 -0.32906675 -9.267956 -6.9715285 4.611075 11.39665 -1.0290855 -2.4085627 9.202821 8.582808 10.157752 11.104451 0.5117819 1.1633831 3.067934 -3.3550243 5.073499 6.9588785 -14.659741 1.396678 7.2370343 1.7597551 3.6053708 2.727616 -10.249666 4.1400876 -19.196676 3.1394813 1.6165438 6.8723226 -11.1375265 5.1787915 6.3036346 10.166245 -12.384289 -9.016414 5.1768985 6.8332405 7.12941 -0.87594104 -4.413806 1.3893386 5.819265 2.9808404 -1.0221891 -3.0332592 2.0150704 -7.6416883 0.88714516 -0.6004902 -10.460655 3.6126943 11.091178 6.3751154 0.94151866 -0.26043335 -5.408722 0.6892916 12.003716 -5.240145 4.7914295 -2.9899561 1.9031374 -11.097384 -4.705809 0.8553111 1.992607 0.3309024 -0.48651665 6.317443 8.581388 -5.3718195 -2.1800365 -2.5142803 7.2120037 10.938121 16.752825 -3.9799747 -1.4636245 0.5547867 -1.9013996 -1.770287 -15.508318 0.68192744 -7.125068 9.287025 12.451107 2.4209616 6.5719676 -1.2901648 6.9690776 -4.654154 18.672459 0.8578686 13.525681 -8.837452 -0.58957916 -13.079144 1.3392683 -0.012951076 6.3939395 9.753997	Z-DEVD-FMK is a tetrapeptide consisting of Fmoc-L-aspartic acid 4-methyl ester, methyl L-alpha-glutamic acid 5-methyl ester, L-valine and the fluoromethyl ketone derived from the 1-carboxy group of L-aspartic acid 4-methyl ester coupled in sequence. It is a specific, irreversible caspase-3 inhibitor that also shows potent inhibition of caspase-6, caspase-7, caspase-8, and caspase-10. It has a role as an apoptosis inhibitor, an EC 3.4.22.56 (caspase-3) inhibitor and a neuroprotective agent.
11040	-0.76296604 1.447789 0.095620245 -1.5479012 -1.9248065 -2.7916214 -0.7051183 -1.0109907 -0.13873097 -0.085004225 1.8942182 -1.9727517 0.40661818 1.2628918 -0.23393504 -0.070739895 0.255795 -0.7893034 -3.3051658 2.2261372 -1.1470425 -1.3607541 -0.028064191 -1.5975593 -1.8454188 -1.2810006 0.1901846 2.2034628 -0.5460343 -1.4271221 0.84497535 -1.231173 -0.9324552 2.4699433 1.7536653 1.4901247 -1.2357093 1.3547516 0.26358575 1.0653546 -0.1486699 1.2142106 -0.82946974 -1.0195687 -0.8899689 -1.4801648 0.21835265 0.21235085 0.50554657 2.1529348 2.0731943 -0.17684492 0.2671431 0.93065554 1.140862 0.3343207 1.2148257 -0.1269685 -0.59364575 -1.0845295 -1.1077324 -1.920352 0.64056146 3.1127956 -1.1711636 0.20326993 1.4790692 0.84236896 0.48151535 0.72737163 -0.4250035 1.930011 -1.96968 0.031672142 -0.9760728 -0.75250125 -2.6084197 1.7660048 0.22798896 2.7081625 -1.8559715 -0.68017983 -0.57685345 1.4804231 1.3305031 -1.9672425 -0.49219418 -0.026040047 2.7635367 -0.2377262 -1.261869 -0.11525944 -0.0030790865 1.5764906 0.079450436 1.7280889 0.7089847 0.5204985 -0.24691044 -0.521562 0.8054045 -1.1352253 -1.0554008 -1.4122336 0.18694377 -0.2008731 -1.0770072 -1.2903438 -0.8982199 1.4486476 -0.5026449 -2.076932 -2.1436155 0.22883414 0.67869365 -0.1422013 -0.19081749 1.0472926 0.5095646 -0.067091405 0.7228988 0.69611937 -1.0530815 -0.17079093 0.736436 -2.1410453 2.9349732 1.4024134 -0.21101072 0.66173464 1.9247305 0.26547486 -2.7732193 1.8954884 1.2020639 -0.041448027 -0.541655 0.9329156 2.946161 0.92651826 -1.3710314 -0.120767206 -1.8340752 0.21449915 2.5348823 -3.134427 -0.94659644 1.1326745 -0.68627536 0.634655 -0.21101671 -0.00736622 -2.9113638 1.8856368 0.5226863 0.18823321 1.051617 1.3315487 2.1381266 -1.5615964 -2.4422176 0.17313863 -0.026636362 -1.5340917 0.19070151 -1.0657767 3.6636946 1.9910316 -2.1550393 0.49510944 0.36552882 2.6191075 0.18239583 1.0873632 -0.44292116 -0.88135004 2.4801147 2.9314024 -1.4809561 -2.5714846 0.70825464 -0.15346017 -1.4511608 1.0504448 0.8541815 -0.24984874 -2.0242777 1.3131739 1.0739844 1.4159218 0.9125297 1.6768194 0.9967561 -1.8144743 0.48733357 -0.5517651 2.155517 0.29232103 0.34031 0.2856415 -0.6730704 0.85866934 1.0226954 2.063882 -0.11812246 -0.010733269 0.9351553 1.0191458 1.4148954 1.3683771 0.7743945 -1.1437492 -0.44350708 -0.49100304 -0.003673642 1.337772 -1.3048776 0.4755059 1.3879493 0.34470308 0.23839979 0.27334577 -0.41114283 1.0576351 -2.9765437 0.09009282 -0.26192552 1.7039675 -1.4711081 1.0133274 1.6189108 2.0122428 -1.61814 -1.2740108 1.3144838 0.2419743 0.34320155 -0.3362033 -1.3627987 -0.72787553 -0.22676559 1.2214191 0.7383481 -0.5856804 0.5720759 -0.8001603 -0.7877601 -0.48424208 -1.4737304 -0.36354345 1.034317 0.16900027 -0.16734096 0.118781395 0.1035376 0.23326048 0.040050685 -0.5445798 0.26151296 0.93105716 -0.029773608 -0.96350133 -0.93907654 0.18284595 0.51278627 0.65308976 0.34033775 0.17689863 1.1784134 -0.8906707 0.4845612 -1.3751833 0.1932214 0.9104812 2.063368 -0.16339915 0.48974985 -0.478077 0.5779948 -0.45934808 -2.6736236 0.30595702 -1.3126422 1.7559359 2.24272 0.013745993 0.62110615 -0.0644405 1.1048917 -0.42624706 2.4610138 -0.09386109 2.7147763 -2.764414 -0.8583198 -2.9758637 -1.178302 -0.43194854 0.5870787 1.8615797	Methyl 2-hydroxypropionate is a lactate ester resulting from the formal condensation of the carboxy group of 2-hydroxypropanoic acid with methanol. It has a role as a metabolite. It is a lactate ester and a methyl ester.
91828301	9.406067 22.133572 7.3025336 -11.215053 7.172286 -25.858765 -5.8572235 18.16485 1.7913077 15.7760315 19.776234 -17.509638 -1.0928612 6.4246626 5.2720447 -12.590572 4.92856 2.202942 -35.2576 11.7488785 -23.600542 -19.950756 -17.504234 -22.33578 -18.428696 10.768608 5.048251 21.999966 -11.0859165 -18.039587 -0.58126557 -5.3572087 0.41483343 18.222534 23.491777 11.617042 1.9560024 24.86562 -2.0716717 8.640202 -14.1236315 -5.287313 -4.4087415 -8.809469 -22.084318 2.317341 7.1923385 1.2726479 -4.5231495 10.758928 25.677626 1.5413669 17.016294 12.591405 20.118868 -9.593628 4.0519414 -1.9300233 -8.789418 -14.129194 5.7452154 -17.78642 9.922818 19.416573 0.59472454 -0.2669084 8.250764 0.13451034 6.9867473 -0.40168962 1.2597021 6.499669 -21.811409 9.947365 -3.476735 3.7507513 -18.711823 10.800722 7.814775 6.7080965 -12.374168 -10.986455 -0.4385113 11.429668 3.703763 -3.8417308 14.330297 9.7536745 22.218266 -11.367234 -2.9090521 2.15419 9.424879 1.5428106 -7.855762 0.5280988 14.604827 -1.6226076 7.969245 6.682467 12.409948 10.789036 -13.394356 -2.7274103 -6.83989 -0.4378406 0.46463114 -0.67762744 9.710323 25.750523 -21.34196 -2.9591122 -17.231441 -3.5845845 15.514726 0.063553974 -4.913057 2.986266 17.464792 17.508451 25.692955 -1.2286127 -26.05671 -0.7308162 13.825341 -31.032415 31.848516 22.651672 -3.5424738 23.97071 19.20978 -4.030993 -19.323465 19.851143 27.600101 -1.0462567 9.412259 0.76557255 32.994923 14.749118 -4.369818 -6.142306 4.1810765 19.068554 31.715847 -30.13915 -5.8908205 30.76162 -26.140188 3.045008 14.925708 0.91815525 -26.962814 3.276513 -7.293583 6.2677517 19.954943 25.273926 29.42406 -10.886124 -18.73416 4.8348308 -21.93309 -14.755639 13.627348 -11.578642 28.838972 16.00347 -20.43969 3.026774 8.469864 17.287737 10.394016 -6.240224 0.15994129 -6.5355644 29.98595 12.406495 -4.9388266 -12.8478365 2.2339764 0.5245509 -9.648483 -2.7337537 15.295693 2.839535 -4.7701335 -2.6952298 7.3036466 4.643765 15.001532 20.33978 0.40292743 -3.315497 -7.1316876 6.178014 4.0872006 -0.40638062 -0.2049022 -0.6549103 -11.515759 -10.753784 12.683959 18.256683 4.432328 0.03699486 3.0293448 -3.7837222 14.418336 13.376833 0.45337543 3.151078 2.8508632 -1.4744611 -0.9331161 8.987901 -6.671831 5.175381 17.334442 -3.1230297 -4.4240594 -3.6792305 -10.8575945 9.78559 -26.600254 -9.009431 -7.3636785 -0.0013089739 -2.3653586 2.0099256 -0.59009707 14.243251 -7.266439 -9.475897 3.6726317 1.2971535 24.28038 -5.604624 -4.786708 -5.821264 6.653692 -1.3562615 0.77021396 -8.942664 15.322161 1.7563471 2.995143 -6.990536 -6.1201153 4.312446 17.847801 7.69971 5.538451 1.9640399 -1.8725626 5.7512636 9.68557 -22.295794 -8.514453 -5.997667 0.8330668 -11.167285 -3.4001572 -5.883482 9.977168 -2.7516043 6.847964 0.64568603 14.688466 -7.9776416 -2.2269309 3.9756548 13.592099 0.52528733 22.787836 11.192246 -2.1646836 -14.791636 4.854169 0.6605538 -1.1371682 -6.0615697 -10.624838 0.09336008 18.621225 -5.45108 0.26686093 -9.055196 11.198976 -1.5456718 20.207163 2.282851 17.81157 -7.760827 5.851656 -20.664083 -0.8297066 9.70401 7.2480326 10.144426	(3S,7Z)-3-hydroxyhexadecenoyl-CoA(4-) is a 3-hydroxy fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3S,7Z)-3-hydroxyhexadecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S,7Z)-3-hydroxyhexadecenoyl-CoA.
53480932	3.7916763 10.857941 3.3658242 -7.5391192 2.618969 -9.477978 -4.7782083 6.4753184 -5.512778 6.473925 10.647566 -8.777056 1.847338 -0.87326384 -1.0638486 -3.914101 2.8637555 7.2145324 -15.94347 3.0757952 -5.8361692 -4.5462823 -1.9607074 -13.769725 -5.9591656 7.125945 -0.018886209 13.1377535 -7.1891637 -7.9870834 1.1159103 -5.679162 -2.9112918 7.198102 13.978651 7.4370284 -4.01985 16.241444 -1.9089293 5.5217147 -2.1616647 -9.400366 -3.2174864 -5.396357 -13.929505 1.4905916 -0.8593413 4.5870647 -1.9618126 7.737182 10.451335 4.3208904 8.175168 6.587596 6.336247 -9.464138 0.9210114 -0.9327896 -2.199974 -7.5162697 -1.6125793 -12.034851 4.1402607 16.627739 3.9918516 1.6541033 1.9955388 -1.8129877 6.859549 -3.5211911 1.6033239 1.2420958 -8.62902 6.454943 -2.9396608 2.7001994 -5.4550624 10.636746 3.8432553 4.044352 -8.040781 -1.6488676 0.43361408 9.270822 2.0159953 -0.5443445 5.180057 4.6473007 17.050972 -9.084631 1.6700213 5.2234464 8.010225 -2.1388857 -2.8971012 -1.2125458 4.147634 -1.4147028 7.2215443 7.4078674 8.494999 6.3408628 -7.5166087 -2.0949252 -10.401473 4.2316937 2.5772758 0.24321014 5.648639 12.595339 -7.659821 2.7163424 -12.177862 -2.908226 3.50412 0.42154187 -6.304708 4.9554634 8.269166 10.77169 15.911015 3.578893 -8.327771 0.32215294 7.5394306 -21.604504 13.724342 16.519796 -1.4827052 12.571627 14.157214 -7.474149 -7.0417013 8.225975 13.20804 -3.6350875 5.698042 3.3062885 18.900913 4.806519 -6.903368 0.43279684 1.0560656 6.705252 15.704455 -20.013138 -5.801649 18.049677 -13.88201 2.173925 5.024246 1.0496165 -11.777847 2.7114031 -5.964183 5.991666 8.737067 15.204821 20.470058 -3.9997556 -14.406084 2.9991467 -9.083198 -8.034192 10.540585 -0.8857968 10.737452 11.168964 -7.693104 8.577102 6.368601 11.266829 0.6483374 0.5231454 -3.1098008 -1.5106685 19.68317 6.8335176 -11.660547 -12.702478 0.20640752 1.6687844 -6.3142424 0.29057685 10.2481365 5.4550095 -0.61167777 -0.7680491 6.641904 8.251334 4.715894 17.222689 -0.51081437 -2.0777385 -0.42057168 4.645767 4.671642 6.7846594 4.269504 2.1453335 -8.274985 -1.3870429 6.543588 5.423142 5.281465 -6.0034623 -0.048618287 -1.4942843 1.5567434 2.7939634 -5.240669 -0.049813885 5.064612 -10.789135 -0.11132297 -0.32943624 -4.8906865 -2.5492878 12.87606 -4.0450416 -5.4613414 7.593251 -6.749525 7.5527406 -22.05887 1.356176 -9.387114 0.3150518 -6.2024555 6.8780923 3.509063 4.8368263 -6.0670323 -6.153982 1.830903 1.214648 16.378464 -1.4684573 -8.279697 -2.6258662 -0.82460546 -1.7153369 3.9858587 -3.8699365 5.6641603 3.291146 -0.10000746 -2.486492 -3.4589102 11.499045 9.211138 0.10754364 -0.48677754 1.2254641 3.9124522 -3.84973 8.250364 -11.959542 -8.237628 -4.3477774 3.3621142 -7.3427353 -1.0564481 -5.4342737 9.50053 -0.90755033 4.520726 -5.203663 9.511713 -5.3608937 -6.276836 -1.3474472 2.8334053 -0.8053843 4.7527094 17.909752 -4.2291203 -8.267805 8.298375 -3.571463 -4.127115 -0.7269356 -6.033412 -2.1956663 11.609388 3.17499 2.8258836 -4.8814344 8.396599 5.379021 9.215401 0.4893782 8.615755 -2.949896 6.5231767 -8.176947 2.3634543 1.461694 3.713676 6.8746185	2-[(11Z,14Z)-icosadienoyl]-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (11Z,14Z)-icosadienoyl. It has a role as a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:2. It derives from an (11Z,14Z)-icosadienoic acid.
53375327	5.6034827 4.2563386 -1.1050093 -1.8970772 -4.0851293 -0.7767993 -5.575312 -0.49702358 1.267552 7.5393143 7.247094 -5.2782154 -1.286164 12.03999 3.2893124 0.20560873 13.386565 -2.3654454 -6.1719475 3.977663 -3.2836828 -8.732317 -7.1690702 0.7940103 -8.248583 1.5866983 -0.4599889 12.33054 -0.48910624 -4.9974604 1.5772462 1.7527149 -1.9890152 5.311483 9.720094 -0.7078307 -0.42031974 4.4479537 -5.107325 -0.5267292 -5.4833755 1.9270587 13.510259 -2.0218542 -1.9233389 -2.4125056 1.5249028 -1.8440076 -2.2211537 2.7722154 5.914221 -5.7054005 5.111131 0.4126144 1.3738208 8.88618 -0.54335386 7.371562 -1.1078603 -0.6577031 7.00425 -5.97754 -4.0455947 11.880513 -2.7831438 -3.467862 1.7438579 2.9468365 2.3703403 -3.873226 -4.3360786 1.4114047 -6.024516 -1.1783973 4.2807574 -3.3946252 -0.12063035 9.694948 4.3195257 4.391459 -2.502467 -0.95965207 -0.281354 7.436052 2.4153955 -4.6954784 2.2606575 -5.2717867 9.750308 -3.0620904 2.8506234 -0.4916978 -3.0198505 2.0324147 -1.2872983 3.6040344 -0.23703256 2.6753871 -5.331238 -1.9787562 2.2741477 -9.154228 -5.6367927 1.5161542 4.1527653 5.6660533 -5.3739758 -7.885161 -2.4587276 7.00642 -7.142381 4.6751723 2.7950833 -0.5147178 3.8754692 -4.7456985 -1.5215943 -3.4904475 5.2603936 7.379612 3.019352 3.0945458 -2.088604 -1.4850272 7.844125 -9.917047 6.599331 0.73456484 -3.2611437 6.1873064 0.5251942 -0.5491516 -7.915321 0.5013689 7.6283145 3.8995118 2.9545588 2.3447967 7.654073 6.299291 -5.4319916 0.16965126 1.7855234 3.9080896 0.73096055 -5.2197104 -6.126593 4.436278 -5.072422 -0.3442757 -4.8957567 -2.337896 -6.016502 3.648833 5.5860014 -1.9472269 2.1921422 5.248164 6.688741 -3.7205648 -3.4799416 2.7403862 -4.0998826 -2.670815 -10.29108 1.646286 6.3853045 1.5364412 -3.937156 -3.6085074 0.8175015 4.8679094 -0.5041068 -0.060087353 -1.865416 -2.8660235 -2.347751 4.169014 -0.43241736 3.5490978 -3.4197774 4.456756 -5.3808 -1.2158921 5.7131286 -0.604336 -7.118842 0.87917995 2.2901344 1.5074048 7.583694 4.1613727 2.986701 -6.0322323 3.6712732 1.2801104 6.595576 -1.9955647 2.348396 4.165748 3.1872222 1.4614611 5.146476 7.0566993 2.1443489 2.9132695 4.3111706 -1.5795307 2.8384604 4.9112287 0.4437797 0.822407 -5.681323 -7.2073035 2.5545888 0.76668906 0.678576 -2.9242275 0.78457284 2.1277435 5.5834227 -3.8401835 -3.5942209 -0.7731832 0.6614497 -7.3884 -2.5672839 0.59394324 1.5161853 5.6251326 -1.591071 -0.4770968 5.7268596 -4.2778153 2.491572 3.121378 3.535001 -0.4146275 -1.6637888 -9.110057 -4.7097077 -0.476306 -4.0847 0.93133146 -6.037836 -0.8623085 -0.9356206 5.6517367 -3.3515384 -4.1715775 0.77466214 2.3379078 -1.6339818 0.83137614 1.340156 7.4258103 5.552156 -3.7300906 1.9169635 -1.0918283 -7.073349 1.961035 -6.1219454 -1.6854175 -5.190293 -4.599257 3.5788841 -0.31174308 4.62421 -1.9970397 -0.26765776 -1.3108562 -3.0505288 9.004512 4.316497 -1.8523277 -1.5857697 3.8976295 -1.5514235 -6.0962996 -11.422958 -2.526418 -1.3589767 0.6339151 -1.2228539 -5.17521 -11.277156 -0.4279707 8.197828 3.9575446 3.9967146 -0.8783625 11.731904 4.9459195 -3.3436468 -9.562839 1.8182396 -2.3888445 0.9907171 5.9535475	9beta-pimara-7,15-diene-3beta-ol is a pimarane diterpenoid in which the hydrogen at position 3beta has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a pimarane diterpenoid and a secondary alcohol. It derives from a hydride of a 9beta-pimara-7,15-diene.
207889	0.19866925 7.4506454 -0.42763942 1.6480141 1.6843243 -14.231981 -1.6460344 -0.5980892 6.855136 3.4347012 -1.9421972 -4.9101944 -8.557657 5.4349093 1.4999267 0.5724257 4.2644086 -5.518694 -19.0853 8.862678 -4.2800837 -11.108101 -8.311529 -2.9117887 -7.335453 4.4400096 -0.082514964 4.3284783 1.6750871 -3.4590445 2.015777 -0.24938568 3.1364276 8.430072 14.374254 -2.2698545 -5.7909384 6.739522 0.5032379 -0.47039294 -9.366151 2.298321 -0.43545526 2.1655035 -3.7717457 -0.10806489 -1.8170037 4.817527 -1.6418118 15.066923 3.859199 -3.36193 6.43547 -0.33964902 9.66997 0.83242154 -2.9166095 6.4254756 -3.6828809 -3.3601534 2.2179074 -4.9288654 2.2159889 6.383489 -5.517275 -0.56227535 2.499354 5.1845512 -2.8232698 -4.3442173 0.87216955 5.1118135 -8.203204 1.8425384 0.87820625 -4.7778993 -10.689699 9.567397 1.1527033 3.4734197 -7.751775 -5.850141 -3.4136229 4.6869316 3.3350625 -2.9923346 6.37659 0.55684996 7.343861 -3.544227 -0.62053025 -1.1436762 -2.8577058 2.2005336 -2.735501 -3.013725 4.816211 0.6484366 0.49258047 -2.444535 8.413696 -0.6192005 -9.509679 0.5690164 9.420712 2.1424632 0.62957335 0.8202978 0.39222485 3.0329058 -5.7106247 3.8941643 3.4490414 -0.6975345 12.965884 -8.6868515 -0.9172179 4.0074964 7.9654455 6.1584287 5.7050138 1.2111082 -11.355446 -1.6696897 3.1994267 -13.107007 12.997738 5.285518 -10.484032 5.1742544 1.956243 2.1640143 -7.580205 11.436944 16.862844 2.056299 4.48411 -2.3086772 8.782069 9.084353 -3.6035633 -0.40509158 3.0164762 2.1742575 14.640001 -2.1728547 -7.713938 13.971423 -10.406176 2.4294574 8.071144 4.0075355 -4.3790717 1.5844218 -1.4698818 5.455321 15.653721 6.5461593 11.397272 -3.8506298 -12.242709 -0.36001638 -6.687985 0.10857424 2.6722858 -2.9157574 20.782381 5.33564 -6.3130913 -2.2260292 4.8267956 6.8068495 6.090557 -2.7449925 -0.35162517 1.3073055 7.0967484 7.6614146 -2.220996 -1.1235319 -8.550887 1.4801315 -6.8360825 -2.4030008 2.8403099 -2.1749184 4.5756354 -9.020368 3.9311593 -0.99803257 5.068296 3.7068048 1.3735793 3.7635193 -1.3190209 6.84125 0.08904116 1.4036735 1.7532085 1.1333833 0.7913293 -2.572981 4.861958 7.5220804 5.487126 -0.07319419 -2.0772088 0.8948706 0.07363768 5.878956 1.8495004 -0.28108725 -5.8591747 -2.1953096 -3.328199 6.883513 -0.13134353 -0.079814434 1.6257944 -4.7889647 -1.0808507 -4.056972 0.88342226 7.3748546 -3.6440701 -9.300124 -9.34415 -1.6258137 2.9722433 3.4798255 0.3982355 1.8634344 2.1174493 3.690484 -1.9323043 3.3647342 9.496589 0.08910708 -6.8663583 -3.8566225 -3.6700559 -2.7183962 -1.1509645 1.2251514 4.8025227 0.36583 0.0026744455 -4.7659626 -0.80702597 -2.4485917 2.3590095 1.571231 -5.045395 6.1944575 5.7520156 7.79264 -0.20515057 -13.620134 -2.4874096 3.317382 -5.445772 -2.5721612 0.99308914 -1.3351412 2.9239542 -3.6151574 6.892608 4.0800343 6.6835794 0.51888907 -0.93923485 1.4808577 0.23299995 -1.4064745 10.693901 8.5126 -0.32073224 -6.2403016 4.286468 4.3454585 2.3811257 -6.157899 2.6936095 -0.56899875 5.878225 -8.484977 -4.595599 -2.2730381 6.381877 1.5009184 2.2183542 -6.784393 12.836916 -0.62009174 2.2732208 -11.520987 0.27652997 -2.9950614 3.5686717 2.3221262	2'-deamino-2'-hydroxyneamine is an amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-amino-6-deoxy-alpha-D-glucosyl residue. It has a role as an antimicrobial agent. It derives from a 2-deoxystreptamine. It is a conjugate acid of a 2'-deamino-2'-hydroxyneamine(3+).
5481948	-1.1010015 2.3764267 -2.7991805 -2.849506 -0.8865885 -8.555355 -6.9375253 3.5756984 0.31912112 3.6810527 8.507684 -10.030598 -0.83842427 13.347914 10.111691 -2.0227158 9.077849 0.24979204 -13.666961 3.8343194 -4.774222 -10.721063 -0.84662807 -3.5092523 2.4315352 0.5392362 -1.5662909 10.065368 -2.591675 -5.4522696 -0.48472488 -1.2636107 4.243349 4.575976 2.3346815 3.4322624 0.12190819 3.4000707 0.5713713 -3.9556856 -0.9102819 2.0875804 2.369678 -11.426261 3.877508 -3.1853175 8.272798 -4.7633677 2.357993 8.575346 7.388947 -1.8260876 5.9345403 5.1405997 -2.201861 5.420599 -8.140253 -4.573059 -3.364482 -1.6818244 1.3633617 -4.6410604 -3.5080752 1.96106 -1.273994 -2.6591554 3.557298 4.5079126 -1.7457019 5.3365426 1.5239248 -2.2788534 -2.7576175 0.3478833 -1.5088866 -6.4615383 -5.6216497 12.506376 9.413999 8.791123 2.8500557 -4.1897426 -0.37399256 1.6254568 2.434965 -2.1268296 -0.035383582 -4.463465 11.15426 -4.8538237 -0.25148445 -7.461642 -1.2130305 -2.2448447 3.1215615 2.7310553 1.5309514 2.5645561 -6.674104 -0.97138834 -2.4135175 -11.584669 -8.022922 -1.4781909 7.847329 2.8982112 -0.118040994 -7.066828 2.5615332 -1.2265226 -6.4914327 -0.50885737 -2.8281062 -0.5687202 9.025809 -4.5120144 1.2366164 -3.9585657 3.895417 10.328515 5.973312 -0.39780742 -4.7075973 -1.9055598 10.516334 -9.147354 6.9263263 5.5949645 -5.662163 4.4015646 3.1064994 1.528299 -8.165496 -0.0649787 12.830817 7.57631 -2.1908693 -3.5154798 3.3308628 10.641981 -4.9457808 -2.7985308 -2.6143494 6.0914 10.343884 -7.99785 -2.6141334 -1.0416812 -7.3422456 -1.0059757 8.078699 -5.2807083 -16.564241 3.1810274 -4.249054 1.3270817 6.39367 1.7000159 0.1298536 -9.240503 -1.8443717 1.1280527 -0.9023354 -5.342206 9.174997 -1.8934555 11.957152 5.2865973 -4.8455305 -6.187084 0.05599912 4.8728776 6.483242 -2.5464933 1.1670223 -2.6221921 2.8278823 1.5713068 -4.1969867 4.843328 4.3784227 -0.9757799 -11.745349 -5.915929 4.3633018 -1.9245511 -10.005951 6.693164 -0.2720195 2.7180858 6.2129755 -1.2834336 0.33770818 1.0739229 -6.0176516 -3.13655 7.1933017 -2.0122952 -2.444774 -1.6666491 1.7136285 -9.738693 2.1222517 4.605286 -2.5702446 0.69939625 -0.058801994 -3.8536158 5.087873 1.863286 -3.5870411 8.933366 -0.12989654 -3.1176524 5.729234 -0.05934056 -1.2689983 4.9142704 -2.2123303 -4.371518 3.565319 -10.658282 -6.378459 -3.9686356 -5.233213 -2.4574864 9.114131 -3.4454746 4.4476786 -5.252775 5.6501617 11.492612 4.9946227 -4.5657406 -4.367256 -0.5936098 -2.2379909 1.2210323 -0.12263313 -7.310835 0.21990705 -6.421436 -8.369955 1.8652316 -0.06548071 -3.2391794 3.8868647 0.5463421 -4.901887 -0.45816112 1.8786696 7.656959 3.4246209 0.32729518 -3.458201 0.39497292 4.312677 -5.4557824 2.1255372 -8.562425 -1.3439792 -6.0907345 -6.452129 6.7320094 -9.9820175 -0.7349217 -0.75813895 -0.28929427 0.82523966 5.3910446 5.184883 -4.1173997 -1.6273056 13.281246 11.236083 -2.7153428 5.183112 8.01921 1.7012314 -2.295141 -11.653791 -6.6712055 -4.9030128 9.003501 6.834971 -6.2255206 0.086267576 1.4061067 10.424591 3.8691096 0.95567137 1.7576385 9.611837 -1.1296258 1.1524321 -6.820106 4.9556203 -2.8873868 2.0622048 5.9310412	Semilicoisoflavone B is a member of the class of 7-hydroxyisoflavones that is 2',2'-dimethyl-2'H,4H-3,6'-bichromen-4-one substituted by hydroxy groups at positions 5, 7 and 8'. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor.
70678768	-2.2339332 1.2814014 -0.5492321 -0.97700465 0.6341258 -2.7306411 -1.605114 1.1025422 -1.3021632 1.7714251 3.4956336 -4.9395137 1.1794707 6.374018 3.772916 -0.59587157 3.0229504 -0.3874644 -7.7499986 2.870646 -3.190697 -3.528266 -0.04879178 -4.3316965 0.26161757 1.4449164 -0.5348788 4.3157263 -2.3437586 -1.714921 -1.1168387 -1.1668723 2.3416414 3.6336927 1.2499164 1.6700323 -0.9491195 2.3827178 1.1983345 -0.3564091 -1.1675125 -1.3924228 -0.9000454 -2.9300344 -1.0729632 -0.91489786 3.6639867 -1.010867 0.3662475 4.6709366 2.558002 -0.04366516 2.4417858 2.2917619 0.2634643 1.6969824 -3.0424526 -1.2960566 -2.1368973 -2.0432782 -2.354526 -1.8316083 0.8162747 1.0765502 -0.51104105 -0.15890549 -0.042494215 1.0170351 -1.7780576 2.1607943 2.0357227 0.7597571 -1.1868641 -0.028307784 -1.8379391 -2.4681494 -3.1538057 4.264676 4.229379 2.8401046 0.98511213 -1.8781261 -0.59550506 0.9391918 0.6228627 0.009934016 0.8272755 -0.60852414 5.2293077 -1.0682048 -0.99856484 -2.3303964 -0.70562744 -0.34489375 0.2260788 0.35266656 2.0628438 0.81421256 -2.8438623 0.7685923 1.4432864 -2.8928869 -4.150245 -0.27933565 1.8670272 0.42684358 0.9818975 -0.6384394 1.9378593 -0.070716724 -2.8730597 0.11240713 -1.1757293 -1.6789387 1.5121766 -1.7016468 0.78488153 -1.8905294 1.4310832 4.387637 2.5068595 0.10073363 -3.670344 -2.0953176 3.1816826 -3.4209518 3.37651 2.386603 -1.2743529 2.3326015 2.3510666 -0.859993 -3.6866086 -0.074626416 5.0440426 2.3947334 0.2720327 -1.9124925 4.241214 3.5435271 -3.5162969 0.09962408 0.7605767 3.5044596 6.036418 -3.691432 -2.0305278 1.1814432 -4.9809003 0.71701837 3.9108527 -2.1944282 -7.70601 1.2037494 -2.3222294 1.4631711 3.677068 1.6731595 1.2209183 -3.2903423 -1.4586253 0.902691 -1.6240525 -1.8766408 4.3265266 -1.9094756 5.657154 2.4557621 -0.517851 -1.8891339 -0.23458208 1.5190562 3.560348 -1.6459348 1.7101898 -1.2853678 3.5678837 1.0465177 -1.8391147 0.65381646 1.9571781 -0.13238528 -3.7117348 -2.551335 3.2867966 -1.236895 -3.653455 1.2520456 1.1060985 1.5847287 4.7668242 1.8497553 0.24663618 -0.09510306 -3.5080998 0.20100065 0.604826 -0.8059619 0.21340634 -1.6881119 0.5277684 -4.218987 2.69733 1.8168625 -1.3993907 -1.4217806 -1.3249223 -1.5798043 2.975308 2.1270163 -1.170664 4.915234 0.56916416 -0.38052174 2.358453 0.57709384 -1.6188575 3.2248333 0.9358888 -2.277678 0.36284643 -3.3689659 -2.625178 0.5419207 -4.447719 -1.5499697 2.7920732 -2.3334155 0.016845832 -2.1133745 1.2782931 5.047639 0.73496306 -1.8349955 -1.0022507 0.7513475 -0.69191647 0.41863117 0.92297703 -1.1821789 0.47767726 -3.1190696 -1.3456725 -0.5880994 0.7279217 -0.42711818 2.0950751 -0.66469914 -0.87537444 1.8158208 0.13897876 3.6369152 1.412663 1.9490267 -1.6452632 -0.95831007 2.0515444 -4.30139 -0.41416946 -3.1076186 -0.34471655 -3.4525506 -2.9648178 1.5280886 -2.788657 -0.43049073 1.7906877 1.2172024 1.2035089 2.1468918 0.70206887 -0.17885159 0.6482831 5.798877 4.469961 -1.2619531 2.155755 3.1479785 2.1059306 -1.5281308 -4.435345 -3.5581331 -3.9138565 2.213334 5.239726 -2.9300447 1.5538315 0.2657534 3.7939057 1.1627053 2.1552074 0.21093254 3.4739726 -1.0051227 1.1354355 -2.5410926 1.6615459 -0.053988174 1.6000026 1.1011978	2,5-dihydroxy-3-methanesulfinylbenzyl alcohol is a benzyl alcohol with hydroxy substituents at positions 2 and 5 and a methanesulfinyl group at position 3. It is a fungal secondary metabolite from Ampelomyces sp. SC0307 and has antibacterial activity against Escherichia coli, Pseudomonas aeruginosa and Proteus vulgaris. It has a role as a metabolite and an antibacterial agent. It is a sulfoxide, a member of benzyl alcohols and a member of hydroquinones.
118987349	2.2250447 5.0723634 2.2051756 -2.2275908 -0.9629185 -6.0898776 -0.5272678 3.0576465 0.3532116 2.8289251 4.250729 -3.382221 -1.1101507 -0.08640248 -0.76393455 -1.8439846 0.47101325 -0.12874658 -6.302107 2.908914 -4.8216605 -5.278149 -3.7679822 -2.929142 -3.866414 1.3649324 1.0389748 2.8777757 -2.609153 -3.032999 -1.3972646 -2.2259767 -0.37735742 1.9863347 3.7607443 3.455305 -0.25924963 4.0064774 -1.7328322 2.4741905 -3.2164576 -0.19753927 -0.49598718 -2.1488614 -2.7583525 2.1091695 1.8373934 0.04070832 -2.3350224 1.1065885 5.0162606 -0.14152373 2.704698 1.9352612 3.7219784 -1.0006095 0.5694248 -0.33020788 -2.7865713 -2.014091 0.5959333 -2.973195 2.20574 3.0468206 0.12802798 1.1754977 2.4764519 0.15895602 1.4121499 0.03666837 0.6312338 3.1760113 -3.0439668 0.49688658 -1.1807456 -0.56925684 -3.8175054 1.380667 0.8336084 1.5231392 -1.9532528 -3.3884964 -1.1043661 -0.4830895 0.3305661 -1.3929887 3.9188874 3.4881861 5.0176735 0.118180595 -0.58059144 -0.38042462 0.6849681 0.2229638 -1.4290082 2.8591056 3.7006783 -0.45325086 0.35898858 0.5790622 3.6092055 1.6525551 -3.2347631 -3.0450609 -2.5709183 -2.239959 -1.8687459 0.2387912 2.104779 3.019045 -3.1861017 -2.5438075 -1.6942644 0.48259205 4.028632 0.21346068 -1.269364 -0.5155128 1.9619505 2.0037527 4.16629 0.46688175 -7.116476 -0.18108563 1.0962011 -3.8678253 4.7889104 5.2364197 0.29301617 2.6247933 3.3210225 1.197732 -3.7132783 3.441774 5.028309 0.7533836 2.8923538 0.04874336 6.9517016 1.0759863 -1.0134871 -0.062110066 -0.8901356 3.2081804 5.7815647 -6.268534 -0.12389263 5.275617 -1.8019326 1.5301931 2.3638787 1.325547 -4.5664835 -1.694811 1.0296496 1.9738723 4.626445 4.605202 4.4204636 -0.4176129 -3.8211403 1.762562 -3.1015677 -2.45142 1.27049 -2.2388306 5.347405 0.5473884 -4.514013 1.6497655 1.8568782 4.6035976 2.3524423 -1.4921576 -1.7736152 -1.4322804 6.465283 4.509345 0.9079144 -3.750106 -0.5154526 0.4409791 -3.6227448 -0.046435773 1.3045125 -0.15736559 0.93038076 0.24929541 1.8332082 1.5165219 2.2054985 5.446644 0.92601436 -0.704225 -1.8244812 0.6775757 2.5588832 0.86937565 -2.6822941 -1.1045709 -4.0180707 -1.189858 3.2389338 3.5533159 2.385953 0.7790876 -0.37495402 1.9651035 2.8568854 3.9270728 0.8210082 -1.080645 -0.6798003 -0.5725235 -1.023739 0.32826427 -1.981864 0.74480677 5.1539483 -0.20023495 -1.9492134 0.5050225 -1.4328071 2.9936643 -3.9702713 -2.1026235 -0.6938415 1.2634027 -2.0346172 0.61702025 0.49935514 2.865936 -1.2714485 -0.36529988 0.9549208 -1.3465205 3.3222995 -1.8667612 -1.9167671 -1.3588276 1.009437 0.32848048 0.5730398 -1.6357263 4.783831 -0.26069152 -1.2412707 0.70643014 0.66928214 0.7091398 2.4938796 0.5408765 0.010182574 -0.024670541 0.07112974 -0.881642 0.51736474 -3.4503205 -0.26707786 0.41950405 0.8727139 -2.2113159 1.2863512 -1.2302171 2.1995127 -0.62042737 0.6191881 -0.5463704 2.0144444 -3.3194733 0.41957784 1.9604471 1.4354888 -1.8803749 5.8240647 4.3066993 -0.26411062 -5.26203 0.26140156 1.3397256 0.9850253 -1.7212632 -2.792059 -0.26070613 3.692787 -2.6492698 0.51620805 -0.69031805 2.2790675 0.49671572 4.20078 -0.050032392 3.171742 -2.8378952 0.8248351 -3.0128977 -2.1851022 1.7208884 3.3097055 2.979378	D-erythrulose 1-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 1-phosphate; major species at pH 7.3. It is a conjugate base of a D-erythrulose 1-phosphate. It is an enantiomer of a L-erythrulose 1-phosphate(2-).
71158	-1.4601711 0.8417411 -0.35276532 -1.7570124 1.1955512 -4.5802264 -0.28930274 2.1355486 -0.5623598 2.7781513 3.6533885 -2.9954112 -0.8472163 -0.8899637 1.8794599 -3.5980117 -0.7026858 -1.2732877 -4.622237 2.3901348 -4.2578993 -3.2045422 -2.1267536 -4.274017 -0.40559104 1.0980474 2.3553264 2.4802988 -3.3775008 -2.7413056 -1.4801881 -1.2043002 -0.48586336 4.216346 1.2087234 3.364445 -0.8836536 4.915436 -0.574757 1.592573 -1.3061727 -0.6407362 1.2906394 1.1262196 -4.02198 0.57773215 1.3976032 0.055773776 -1.5676805 4.4210935 1.714824 1.823515 2.8310056 2.6827424 1.1100153 0.3686952 -0.47271973 1.5861704 -0.5663613 -2.4009242 1.6755395 -0.7189754 1.675536 0.9205507 -2.680762 0.70645714 1.3937316 -0.055909693 0.7455387 0.6224317 1.6535703 -0.27886546 -2.0677047 0.7678441 -1.166781 -2.1340795 -3.043945 2.3968062 2.418917 2.6607487 -1.4489143 -2.710543 -2.042467 2.6890905 1.460913 -1.4974165 -1.7877464 1.4258108 3.579272 -0.14410365 -0.1390188 0.94703394 -0.79949737 2.784398 0.07498635 0.0021824688 3.4105494 -1.7991024 -0.5208548 1.9631073 -1.0540133 1.5238385 -3.2558582 0.87864745 -0.8795771 0.36243302 -2.2467475 -0.90803295 1.2561182 3.1571867 -6.0504537 0.52750856 -1.496957 -1.3535058 1.664246 -0.9697086 0.5760398 2.384667 -1.2651362 6.2667284 3.1651912 0.9080498 -2.6472745 -2.3853846 1.9797529 -3.055657 4.573456 1.1178327 -0.28047132 3.3691459 3.6262562 -0.8226462 -2.0936456 3.6579382 1.9799012 -1.2802798 2.0089502 -0.72867084 5.732759 2.078021 -2.7690747 -0.74898356 0.764561 2.0025718 5.3231773 -4.0388045 -2.7736456 3.93398 -2.2655668 -0.0900237 2.1055217 -2.0504901 0.4706433 0.37837684 -0.6470846 -0.0055094473 3.3620512 1.4700408 4.564034 -0.7588413 -3.2754061 -0.18903266 -3.5812874 -0.6585151 2.2559893 -1.4924009 2.9033628 1.8405836 -4.1559806 0.5414705 2.1341293 2.592701 1.5477782 0.4671961 -0.6718377 0.14579596 6.070092 5.3141274 -3.661486 -3.826568 0.8030375 2.3338509 -2.475161 1.6732086 1.9709376 2.831811 -0.32457697 0.47638452 1.381824 1.3365743 2.9255 4.2332506 1.5808281 0.94273543 -0.5727201 -0.31505972 3.0778947 1.7767235 0.43663752 -0.47097346 -2.8248515 -3.753292 2.85748 3.8995883 -0.21479388 0.23952684 0.65353787 1.1246755 0.85105896 2.924718 -1.6200038 0.39293715 -0.013031073 -1.3083881 1.9081206 0.8472184 -1.7862471 -1.371409 -0.2381586 -0.38680106 -1.3772162 2.7082303 -3.4930742 2.0499177 -2.2961874 -1.3906715 -0.96925235 3.4966784 -0.2613846 2.3121982 -1.3846631 2.484552 -2.4007914 -0.7242224 0.8029196 0.94857997 2.4349325 0.15372132 -2.6608715 -0.7554331 1.1894486 0.52481973 -0.10850254 -0.7056602 -0.30206376 0.31072727 3.1314874 -1.9609718 -2.265702 0.6557253 2.6176982 1.7074147 1.3927902 0.8334867 -2.6168668 -1.1532155 1.9497875 -2.1907089 -0.57339287 -1.4297217 1.3252382 -3.2659245 0.24369279 0.14685321 0.4916849 -1.3546052 1.6964396 1.9646459 2.7758272 -0.32339358 -0.8432282 -0.9645077 1.360813 3.6858783 3.588913 0.5909035 -1.2158751 -1.5324537 2.5826616 -1.1781397 -3.369689 0.15909392 -0.22338703 1.120842 5.808607 -2.433815 1.8934978 0.8914231 4.737899 1.0189621 6.0558906 -2.3161833 3.5007782 -0.68701166 -0.4122216 -3.8144073 -0.03249055 0.7268859 4.291303 1.9633812	Acamprosate is an organosulfonic acid that is propane-1-sulfonic acid substituted by an acetylamino group at position 3. It has a role as a neurotransmitter agent, an environmental contaminant and a xenobiotic. It is an organosulfonic acid and a member of acetamides.
11600642	-1.6847034 2.3757944 -0.9573938 -2.719225 -0.11082377 -5.8380857 -1.3772922 2.0656896 -1.3512931 1.1093006 3.798626 -5.057085 1.4754153 3.9661872 2.8218865 0.2402437 1.9010663 0.36350986 -7.3839717 3.298273 -3.8231313 -4.6374536 -0.18297437 -4.9271345 0.4221328 0.18105406 1.0778586 4.2176156 -2.3934765 -1.8558453 -0.58003384 -1.9257561 1.9810367 2.4665234 0.3506907 2.9945838 0.471061 1.8609358 0.26330096 1.6939294 -2.2088308 0.2658378 0.3866328 -3.0037549 -1.5306983 -0.71030676 3.4947348 -0.64932466 -0.396794 5.23778 3.50891 1.6647902 1.1037222 2.7968016 0.37426567 1.0554688 -2.6331062 -0.608661 -0.89163345 -0.94135517 -2.0580547 -2.6262975 0.64917207 2.131131 -1.3198596 0.31459048 1.6811059 0.22934334 -0.6755861 2.4053001 2.294831 1.3182169 -1.2694672 0.8555714 -1.9404352 -2.3881118 -3.0159235 3.5078442 3.1822371 3.7018921 -0.58214295 -2.6528578 0.12128633 0.055152267 1.1034524 -2.0582151 0.21378079 0.40750718 5.3505063 -1.1985955 0.038446672 -3.1862328 -0.52205783 0.8773879 1.043567 1.5444696 0.59851086 0.10581066 -4.898347 0.04687564 1.7639596 -2.1564493 -4.7930303 -3.0495586 2.56328 -0.09937616 -2.0026762 -0.30346102 0.8345699 -0.34424305 -2.5399027 -2.7222083 -2.284635 -0.1399687 2.8198931 -2.4348183 1.5336599 0.5127127 1.4276587 4.00336 1.5761492 0.84945166 -4.3231254 -1.3088768 3.787639 -3.3412 2.9439197 5.303278 -1.9261009 0.24723491 3.063094 1.5314028 -5.1293206 0.20763282 5.7207475 2.4862745 -1.8774569 -2.1731205 5.572315 1.8259219 -2.2965276 -0.34354803 -0.22173065 3.6182334 7.0993524 -6.543869 -1.1642951 0.8101935 -3.5146787 1.6295433 4.1814623 -2.2465987 -7.8240952 1.5637678 -1.2861447 2.0001268 5.017288 2.1624749 0.9824155 -2.8859541 -2.993945 0.629766 -0.6310075 -3.0272896 3.52262 -2.2740393 8.161742 1.8598589 -1.6659272 -1.7380233 -0.74625015 2.7508845 3.587914 -0.8884848 0.1366911 -1.1771026 5.530469 2.0992076 -4.500777 -1.6252863 3.6416273 -2.361312 -6.570738 -0.20425145 3.650885 0.12080076 -3.4143758 1.1523292 0.45925122 2.0943062 4.5349517 1.807021 1.1928179 -1.717516 -3.2100587 0.83445823 2.1642566 0.23982126 -0.41288856 -2.0272036 -0.83284557 -3.8267255 1.4919031 1.5113845 -0.61470693 -0.94877434 0.13223034 -0.5089383 3.74272 2.0310893 0.6210865 2.7466564 0.26110336 -0.19008692 2.3533804 0.46486336 -3.8559742 1.0430723 1.842359 -2.5906255 0.32486275 -2.3676863 -3.1882646 1.3044755 -5.4969387 -0.39611435 1.6765838 0.7161727 -1.1998942 -0.8373281 2.149638 4.9369807 -0.046413377 -1.4802969 -1.2260702 -0.18489425 -0.45143652 0.44928485 -1.0405123 -1.4505199 0.12083137 -1.7665446 -1.2531918 0.07491709 2.322975 -2.0063934 -0.01026687 -0.9547597 -2.2322721 1.58489 2.2203178 4.15244 -0.12384096 2.0759494 -2.693128 -0.81273854 2.2457278 -3.9538295 0.31314224 -1.471549 0.2827252 -3.7058654 -2.440908 0.8356546 -3.532793 0.25709248 1.7326517 0.2965629 2.0707157 0.62530917 1.5185978 -0.70176846 -0.69984996 5.3608265 5.708427 -0.6881738 1.0823936 1.842285 0.3531792 -0.33477664 -4.6367226 -3.0235417 -1.9584756 3.3391972 5.1205287 -2.8027816 1.6892444 0.118579105 4.4313645 1.0711001 2.6956398 -0.6426937 4.0742893 -2.1284919 -0.20989344 -3.2618458 1.4712853 -1.7062052 2.7569394 1.8009489	(2R)-3-(3,4-dihydroxyphenyl)lactic acid is a (2R)-2-hydroxy monocarboxylic acid that is (R)-lactic acid substituted at position 3 by a 3,4-dihydroxyphenyl group. It is a (2R)-2-hydroxy monocarboxylic acid and a 3-(3,4-dihydroxyphenyl)lactic acid. It is a conjugate acid of a (2R)-3-(3,4-dihydroxyphenyl)lactate.
119058152	-0.3301448 7.5195756 -2.5752838 -1.7188221 -1.1509743 -6.3031883 -5.1350284 2.7676044 -0.7829444 -0.011719305 3.0900352 -3.9190338 0.47525668 3.762634 1.6895362 -1.392221 1.5767528 2.9936895 -4.931752 3.2406905 -4.623966 -2.5216284 0.73030066 -6.6522985 -0.040357023 -1.5093683 -0.11632655 3.2441113 -2.3534584 -5.350266 -2.8125284 -5.1093693 3.5984597 5.0632186 0.34981206 5.723319 2.6963196 2.6234598 -0.6704035 3.669341 -2.1066682 2.5233827 1.7829409 -4.6611023 -1.3244839 -0.72356015 4.5970197 -0.6538617 -2.5238411 0.4458289 8.073012 -0.8144726 2.4519143 5.450303 -1.5240599 -2.9241219 -1.0689112 -5.80652 -4.1402144 0.92653805 0.26382864 0.8516915 -2.3267746 0.34070197 -1.989184 2.0867796 -0.0019285828 4.122776 -1.5575938 0.45416823 0.93912125 3.245919 -3.3464365 -3.3486261 -2.7653642 -2.642961 -5.1887097 3.8879693 7.2518826 8.1504135 3.0871193 -6.2992706 1.1345932 2.510355 -1.4776498 -1.7820463 -0.4291888 0.2357361 2.7494552 -0.23221478 -2.3022017 -2.5828617 -0.90769243 2.784481 -1.8071839 3.3494112 2.2408025 -1.2696815 -6.951707 -1.2724155 -1.88449 -4.594022 -5.3941584 -2.6544418 4.0558724 -0.9353394 1.9773189 -5.8852077 0.34703887 1.7662878 0.08172411 -4.3996396 -4.76298 -1.0953153 7.4259143 -1.2681075 4.409324 -1.6775167 1.9001708 4.3388114 3.8259783 -3.988139 -7.9792223 -3.51492 7.529947 -4.8241835 6.629153 2.8435214 2.9614792 2.0284526 4.7880616 -1.1144608 -7.9368625 2.299967 6.399434 3.6841118 -0.24509192 -5.6117573 2.2552595 6.4415174 -0.4799352 -2.5898314 -1.3542829 3.2356603 8.504503 -2.6440017 -1.1973101 3.7569232 -1.8259336 1.9153702 5.615122 -1.9870102 -12.2396145 -0.44356817 -0.06019403 -2.1887133 6.072622 -1.0864954 -0.36929613 -5.8627434 -1.0163845 -0.045127492 -4.8235974 -0.3962903 4.747966 -5.454042 8.5373955 3.4851718 -6.3108454 -3.490514 -1.9244041 -1.6797326 6.5449176 -2.0004883 4.2718472 -2.4790473 2.7707233 2.6569684 -0.30196324 1.9099768 6.6369863 -1.982032 -4.3296123 -2.8169184 2.2425008 -5.0533257 -8.417505 5.1433606 0.49230593 0.3877461 8.193111 0.9210454 -1.1052842 -1.4697623 -8.094251 -1.4275978 4.9655576 -1.1578938 -2.0772247 -1.9642516 -2.9292476 -8.305043 1.0683453 5.8521233 0.302488 1.2414205 3.9255497 -3.916829 6.595111 4.1281824 -1.4496439 6.8753867 2.8467069 0.77665174 7.8736424 -1.0658848 -3.522004 0.041295942 -0.4017352 -2.603437 4.1682405 -7.6263075 -6.0897355 -3.8400855 -9.020711 -1.8839903 5.810091 -2.8331869 0.84996134 -4.251075 1.4813249 9.719769 0.40089643 -2.2676725 -0.37786162 -0.42736852 0.054803967 -0.83632624 2.4373267 0.10036688 3.1336944 -5.5438175 -3.9331937 1.2147895 -0.73353654 -5.709692 4.5550494 3.748907 -3.1011186 2.7743502 6.4139113 5.618579 1.4744853 -1.2311108 -4.4841413 1.1361595 3.8355904 -4.7812014 2.2906375 -7.1439886 0.42705703 -3.22394 -6.2034097 0.82140505 -7.44616 -1.0988314 -1.4949374 1.5825323 2.6828108 2.9266295 4.168248 0.112917244 2.9825673 10.270812 6.5387316 -4.6244006 5.8554068 4.685089 -1.6116767 -1.916924 -6.654317 -6.2684064 -4.714824 5.07007 4.722187 -3.4107852 2.5083191 -0.009094253 2.762176 -2.5888417 3.9597926 1.498415 6.764301 -3.0338411 2.4910173 -3.5547836 2.4506288 -1.4034243 1.3401228 4.902662	5,10-dihydrophenazine-1,6-dicarboxylate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 5,10-dihydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a 5,10-dihydrophenazine-1,6-dicarboxylic acid.
174174	2.331497 6.443402 0.0483241 -4.023479 -2.0475733 -7.003706 -7.2738285 1.6490229 -1.9517357 3.8385599 3.9556556 -3.7695432 -0.8707182 5.569367 -0.091483206 0.5234267 4.6721344 -0.19068502 -6.7191405 7.1809697 -4.7941694 -0.61024487 -3.7866027 -4.4602857 -3.7596736 -2.2646575 0.20729733 8.280365 -1.2668785 -3.6349525 0.22891004 -0.98020107 -0.7121774 2.9811263 5.1415443 0.21385872 0.9211774 2.9369576 -1.7502816 -0.13559419 -4.6202865 3.7517924 4.874463 0.88484657 -2.92988 -2.5733812 3.9032097 -0.6087126 -0.54633033 3.9951825 5.4266653 -2.4011428 2.2205477 -1.9800826 -0.65448976 -1.5638582 -0.84146434 -0.2304782 -5.2103724 -0.035657424 0.7649076 -2.4050722 -0.24965872 7.471761 -2.712666 2.3271418 -1.1226077 0.6093034 1.1159294 -0.062943466 -3.5389452 5.2921658 -2.711327 0.705421 -1.2391961 -2.153037 -5.2791514 7.8961596 2.49681 5.9470882 -2.6785057 -1.8013562 1.3744581 4.6191893 -0.4957508 -5.524568 4.8700485 -1.9901015 10.812768 -3.5478086 0.027236605 -4.46744 -1.74329 2.9116042 -1.9659442 3.3901 -1.7502128 -1.0608482 -4.350994 -1.9256759 -0.040229965 -3.601746 -6.1321535 -2.349067 3.7576962 1.6462158 -3.1270387 -4.7514052 -4.1659155 4.9023566 -1.9255964 -3.3252008 0.7104144 -1.5580906 7.1654983 -5.6974125 1.0659025 3.879103 3.9050772 3.0170417 0.42592832 0.33806786 -5.3546987 -1.0620036 5.926543 -7.854391 8.044593 5.2470913 -0.71474934 1.7371528 4.9585905 2.1727278 -8.634099 5.9273176 6.254882 1.641359 1.0322291 -1.5373758 2.2273474 3.9897025 -3.0821543 0.72933376 0.73984015 2.3493345 9.278963 -3.5943108 -2.80435 6.6636276 -4.4570007 3.1271238 5.1102104 -2.111058 -7.8294854 0.16657329 0.7627825 -0.5566453 4.5223913 3.4067788 4.7453666 -4.5996656 -7.027806 -2.0110765 -6.5362735 -2.254935 -3.418731 -4.3668165 12.605691 3.7456853 -4.6186657 -1.5890024 -0.6958944 -0.3596577 4.7835836 1.7023178 0.619409 -2.0129035 3.5111523 5.7666297 -4.6578774 -0.33521888 4.0978236 1.4398788 -3.7185633 1.042159 3.7220962 -1.2552836 -1.8860779 0.0834862 -0.018563867 1.9626262 7.385063 1.9894816 0.36999655 -3.141373 -1.8731068 0.41197062 3.1039429 1.0885744 -0.07394918 3.871617 3.4702902 -4.039042 3.196633 4.204576 4.572052 3.1202066 2.286309 -0.966436 3.013147 6.1806765 1.9308019 0.40680403 -2.6122782 1.3643744 0.999105 3.9040549 -1.3510375 -1.0473756 -1.0364093 -2.4974022 3.170883 -5.747674 -3.672082 -1.4220569 -5.9260054 -1.6290902 -1.0370203 -0.08734257 -0.72903246 2.1662724 2.2200286 3.3526835 2.5939775 -0.00240013 -0.20920032 2.1601913 1.5136819 1.8783829 -2.0372918 -1.4026415 -2.1887603 -5.473977 -2.4900649 0.31936285 -0.88472456 -1.8955797 0.2664633 0.75443614 -5.260445 -1.1648577 2.5287268 4.7876673 2.1169586 -2.1668003 -1.4690918 3.0628185 3.3065948 -6.629874 0.5071451 -0.8766229 -3.5390766 -0.2611844 -3.0116897 -0.59080327 -4.6690893 -2.8802435 -2.5333443 -0.25326326 3.5019112 2.5806947 0.58169717 -2.513319 -0.47744015 4.4590654 10.209455 -2.2116213 0.26274905 -3.0644119 -2.2131917 -3.2313132 -5.898626 -5.301564 -3.3702033 3.6353035 1.5071332 -4.8961406 -0.47910592 -2.6665103 3.471375 -0.24558964 1.8566993 -1.8204997 9.568955 -3.293833 0.6513995 -9.069413 -0.29808134 -0.8224605 0.8939915 4.4257565	Atropine is a racemate composed of equimolar concentrations of (S)- and (R)-atropine. It is obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae. It has a role as a muscarinic antagonist, an anaesthesia adjuvant, an anti-arrhythmia drug, a mydriatic agent, a parasympatholytic, a bronchodilator agent, a plant metabolite, an antidote to sarin poisoning and a oneirogen. It contains a (S)-atropine and a (R)-atropine.
11417464	-5.683706 1.0086479 -1.0238296 -1.4460406 -0.99745756 -9.141972 -7.0645676 -1.2438424 1.3043196 0.31577134 11.838045 -12.151457 -0.76951766 19.376247 10.071477 0.21024866 6.9985538 -0.8078786 -15.819622 9.489668 -2.28644 -5.9197454 2.1081133 -5.9691405 -0.6117849 -1.3244679 -2.9716983 11.171404 -2.386407 -1.6444482 3.0671008 -1.3676769 5.9707756 6.0539994 1.9793372 5.463812 -0.99052477 2.7945168 2.646541 -4.024982 0.4093967 4.336567 -4.2276917 -10.072859 6.681593 -7.1642895 9.191086 -7.9419193 5.569148 8.618684 7.1514134 -3.6698217 3.8409495 5.9402113 -0.20646584 3.766393 -6.1038475 -4.3303823 -5.123925 -3.584582 -5.3765926 -3.7121663 -4.689103 5.4760585 0.6096599 -5.3773355 2.174728 1.7144839 0.20571917 6.0464535 4.0683184 -2.4497788 -1.2425611 2.3546753 -3.2668 -4.667896 -10.397861 15.825439 9.838112 10.306273 -1.3546273 -6.314207 -1.0473368 0.15850282 3.4336522 -1.0584357 -4.03837 -5.4008856 15.01373 -4.561981 -4.038563 -6.674229 1.8328378 -0.71922034 4.756706 2.3246279 3.7275922 0.64085263 -1.4634193 -0.023790404 0.338439 -10.951383 -8.392985 -3.5915728 4.0229044 4.684777 0.8320611 -9.583134 3.8767157 0.6508021 -5.851904 -1.5453409 -5.921836 -0.23832743 9.069434 -3.8723927 0.8732958 -1.5071746 3.233697 6.5113344 7.3600216 0.88729197 -4.1603518 -1.6364057 9.707174 -10.691509 8.069726 5.2424583 -9.25684 3.1745605 3.4276261 1.8271955 -10.869543 2.5653815 13.39982 6.888153 -1.128434 -2.2161274 4.7757535 10.527532 -6.2340198 -3.0281503 -5.486058 4.8642893 12.151954 -9.217819 -1.7954366 0.11858913 -6.002932 1.742514 8.867004 -2.5089598 -17.24024 4.6342726 -4.854498 6.1115084 8.112287 0.6465248 2.7712688 -10.13405 -7.0890408 0.7145597 -2.4190938 -3.662566 14.366592 -4.775783 11.97856 8.693743 -3.379287 -3.8255024 3.7863479 4.3603325 6.6482563 -2.933539 3.008924 -1.6282529 5.521164 3.8294961 -5.3211894 2.193256 4.1348143 -0.99994195 -8.746906 -4.997628 5.2902308 -4.309493 -7.683334 5.5037675 1.0315343 2.5027647 2.7138731 -2.5303383 2.5158534 0.20152366 -6.170916 -0.73720485 3.2393427 -4.980864 -1.0824978 -2.4479895 3.2207737 -6.054509 3.5243087 3.63742 -0.6472111 -0.67197305 -3.4846983 -1.1452003 4.002424 3.2495205 -4.3192897 5.8864784 -0.23130704 -1.3863562 4.936095 1.719663 -0.65244323 7.856429 -1.0894003 -3.0155911 4.061014 -9.546807 -6.1471953 -0.9626066 -7.1796303 -3.42586 10.648187 -3.4127724 1.8434206 -6.4257927 4.867972 12.171875 1.2848821 -4.390894 -3.325281 0.4145295 -2.743384 0.9108988 -1.5507532 -2.7127335 0.53521955 -5.772299 -4.4459696 -1.3723948 2.7970824 -1.2333629 5.29732 -1.3483744 -2.9779396 0.71300304 -1.7758176 5.6383247 7.613605 -0.009534344 -4.253899 -1.5689735 1.4797964 -7.2955556 2.6667752 -7.1442814 -2.1689503 -7.363324 -6.1071854 6.5063486 -7.491735 0.2623814 -2.712812 1.0080295 -0.2343587 6.1723123 4.8069706 -5.9524612 0.72219265 11.91716 12.186007 -2.1237152 6.3496785 5.76722 4.958432 -2.0501838 -12.56456 -7.4139557 -10.139454 8.746963 8.514121 -5.8755345 6.1809072 0.6665971 8.24404 0.83743584 0.8962138 1.186867 10.191219 -4.3241463 3.5882988 -4.927151 -0.44114792 -2.6278138 2.666742 7.6625404	3,3',4',5'-tetramethylmyricetin is a tetramethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 3', 4' and 5' are replaced by methoxy groups. It is isolated from Bridelia ferruginea, a subtropical medicinal plant widely used in traditional African medicine. It has a role as a plant metabolite. It is a tetramethoxyflavone, a dihydroxyflavone and a member of 3'-methoxyflavones. It derives from a myricetin.
45479648	4.702188 20.771893 5.930113 -8.270024 6.4808903 -27.053806 -6.92375 14.931435 4.3572087 13.3138685 20.105501 -16.608236 -1.6467761 12.778561 9.138619 -9.352982 5.8925195 -1.2557789 -35.328724 14.992835 -22.638369 -20.243593 -16.991669 -17.743591 -16.587526 6.5992007 3.7013998 20.461853 -8.570772 -15.776483 -0.42853156 -3.881867 3.5074644 16.645092 17.95026 10.076698 4.19851 18.670666 -0.63903356 4.162199 -15.169945 1.7105713 -3.8329191 -10.244257 -15.152418 -1.3737047 12.494609 -2.9967654 -3.3497088 10.496897 24.889053 -1.4016482 14.264097 10.105541 17.550766 -4.0150166 1.3056632 -2.6647432 -10.692616 -12.236966 3.90985 -12.041101 8.33409 13.153011 -3.2452152 -2.2066877 8.801417 1.2787597 4.1566777 4.087464 1.9004947 8.92891 -18.902796 8.114838 -3.682069 1.1366353 -21.403618 10.81256 9.146097 9.835419 -8.285042 -13.230972 -1.6873868 5.800045 3.3097713 -4.6033297 12.227017 6.923232 19.898018 -7.962449 -5.8336496 -4.77453 5.5698757 4.047664 -6.399478 2.7738118 15.381442 -1.6161176 2.3310947 2.5928674 9.917296 4.9837117 -13.56295 -4.2421055 -0.13596915 -3.1924026 -0.679996 -4.705518 8.343159 20.556488 -20.021072 -8.111229 -13.538971 -2.0328896 19.10439 -1.2416829 -1.3373587 -0.46660236 13.247375 13.306555 19.23584 -3.2493267 -27.00119 -1.34816 14.407953 -24.93192 29.70998 18.015963 -4.457016 19.990976 13.252641 1.2948415 -20.839212 17.672579 26.808273 3.7568705 5.5651875 -2.4051342 26.917032 16.448408 -2.7852128 -7.180051 2.6063356 17.492344 30.621944 -24.741543 -3.836015 24.905972 -23.343065 4.144631 18.187283 -0.0803012 -28.212065 2.771348 -5.6541386 6.7382526 20.36825 19.616808 20.662018 -13.76083 -13.788049 2.4072573 -19.972095 -12.050299 12.224512 -13.563463 30.927788 12.881728 -18.4124 -3.210222 6.5225883 12.236497 13.753476 -8.194009 2.8488421 -7.659265 24.512743 10.406501 -1.0841522 -5.559174 4.02433 -1.7915102 -10.383845 -4.5619216 12.725996 -0.6497518 -6.0201116 -1.2565476 3.8139942 0.39139262 16.159502 11.621551 2.937498 -3.6649024 -10.48541 4.448575 4.5580816 -5.0018606 -3.473854 -2.8819695 -8.126217 -13.8407345 12.840605 18.666342 3.5740693 3.9927614 1.7427888 -3.193953 16.054874 14.722897 2.7893572 4.9737835 -0.6362729 4.421415 0.06269455 11.28721 -5.4093685 10.374918 12.627017 -1.4491162 0.2061389 -11.739425 -10.463788 6.4794497 -19.025839 -11.545195 -0.18745708 -0.41480577 0.89183223 -3.5377815 0.3536241 17.885647 -4.9332156 -8.067835 1.4145555 1.6947408 16.201569 -4.1773963 -1.7599509 -5.663842 8.140164 -1.4297298 -2.325014 -8.012083 14.35198 -2.0491421 3.0530221 -6.0942245 -4.771737 -0.5195438 13.728826 11.179427 8.278778 0.5584792 -5.294783 7.8419504 5.2795296 -20.9764 -3.4450436 -5.156854 -1.4394159 -10.176915 -4.014609 -1.7364922 4.1702294 -3.4393806 4.8771033 5.14331 10.160496 -4.4489512 1.6566631 4.9373474 13.277531 2.996787 27.690514 2.3239348 1.4919183 -11.386609 1.328377 3.5331564 -1.5828375 -10.507532 -12.0533285 4.136866 16.746548 -10.780744 1.5649781 -7.166088 10.216197 -6.0610914 16.817839 1.282408 17.704573 -9.079914 4.4893966 -19.110737 -3.897506 8.354157 7.2271576 9.756309	3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4-) is tetraanion of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA.
5283173	4.465308 7.790793 1.372755 -5.7986526 -2.1554992 -7.249532 -4.9671454 2.510479 -8.88411 7.4047003 11.298546 -7.0998516 4.934307 3.408784 2.510816 -4.3890657 5.2369027 5.6731973 -12.903058 3.8690958 -2.7655036 -3.2937858 -0.6743369 -10.047813 -5.670145 5.9445715 3.9685652 13.440625 -6.2087393 -6.465041 -1.7196958 -4.7836804 -3.2649236 5.678284 12.519351 8.022938 -0.70769596 8.337954 -0.14747505 5.8321924 1.275181 -7.4337726 -0.8626642 -1.1451533 -8.68343 2.9117332 -0.67228734 1.3847065 -2.6916392 2.8681765 7.0913124 5.6052322 5.991866 5.954159 1.8654903 -4.9279466 -2.1373096 1.1052872 1.8069141 -5.2656193 0.62482566 -9.171105 -1.2845256 11.204428 2.742974 -0.21515116 2.191202 0.18304513 5.7560487 -9.4619875 5.7344713 -0.69578314 -6.0139627 2.2816215 -1.098215 2.3131704 -5.6361895 8.47772 3.3199615 3.6122477 -4.366291 -0.28112337 1.9658029 10.742896 1.8918366 -1.6548753 -2.6104953 -0.06652878 10.190578 -6.7774653 3.143905 3.4029505 8.005811 -2.0269074 -1.8482431 0.35589206 -0.6163093 0.10352619 1.308957 3.0660768 4.200588 0.99272186 -6.1878633 -2.3402472 -6.5364532 6.2941008 -2.1243463 0.9072215 4.689851 7.67369 -6.038442 0.5835813 -11.57995 -5.1458697 -1.5927693 1.8298826 -6.926936 6.711076 5.7385354 9.907075 13.127835 0.75212175 2.628042 1.3042153 8.214415 -18.367323 8.902387 12.269737 -5.140117 8.989608 9.767343 -6.4651537 -4.2899528 2.2214465 7.8819017 -5.7161593 2.3035533 1.3420589 12.69511 3.8214574 -3.947271 0.9091813 3.9304538 5.55215 9.310614 -15.041907 -4.7833056 8.495915 -7.2926235 -1.1028144 -1.1684494 -2.1756973 -9.956175 2.9495795 -1.0670239 1.5435518 0.06850205 9.667009 14.532488 -2.2415988 -11.461755 6.8496566 -0.6955601 -5.706238 8.084066 0.5471426 3.9152224 10.219423 -3.6791954 5.474981 0.50930685 9.240517 -1.4916217 3.4771838 -2.2576597 3.0050046 13.928544 4.0248265 -7.2004075 -6.0103736 2.1880434 1.8968487 -7.285885 -0.5509007 7.1762075 4.0994277 -5.6253386 -2.0384355 4.4090605 6.968791 3.6576102 11.902187 1.8200169 -3.7738814 3.02689 6.6107554 7.4727497 3.9007292 6.8254657 1.7673231 -0.585374 2.1327837 2.5101404 0.022538677 4.0336447 -4.7936034 0.99876213 -5.359564 3.8825974 -2.6296272 -2.6920955 3.0091662 6.290597 -9.692206 4.532077 -3.9702706 -0.37417138 -6.5875587 7.124555 -3.9446416 -3.169813 9.403572 -5.112602 4.908233 -15.372255 4.023783 -8.139711 0.6091257 -4.3798 6.2212634 5.3403997 2.1532404 -0.4901358 -5.094703 3.0664568 -1.3989357 8.939754 -3.998651 -8.212901 -7.882022 -3.1761537 -1.6930782 1.3914077 -3.5103884 0.24477983 4.9981303 -2.3842478 -1.1333214 -4.6133265 9.823514 8.618204 1.9102471 -1.3166765 2.297643 3.6103945 -5.2656474 9.89193 -2.1056125 -8.807142 -4.7861614 4.7027054 -6.405948 -3.3766758 -3.7021515 2.8267574 3.0164073 8.629434 -3.760137 8.144104 -3.3134835 -5.687262 -2.0112243 0.7638017 2.8263607 -0.6194606 12.3399105 -1.1983085 1.862435 6.364263 -5.440539 -7.941882 6.2350245 -3.9771967 1.286827 7.985964 6.472698 0.69558597 -3.232091 8.386393 6.8869343 6.029911 1.7694658 5.1088495 -1.5855027 2.5512269 -1.5754989 1.9230883 2.0962603 3.613315 2.5230553	9-HPETE is a HPETE in which the hydroxy group is located at position 9 with the four double bonds at positions 5, 7, 11 and 14 (the 5Z,7E,11Z,14Z geoisomer). It is a conjugate acid of a 9-HPETE(1-).
56833753	0.97572076 8.132852 -0.349453 -1.6968613 -6.84147 -13.7656355 -5.5992613 -1.2621896 12.788092 9.630656 7.7407494 -9.782545 -8.061755 20.31313 7.8630223 -2.8390026 18.355589 -6.3814907 -26.564678 9.456313 -4.8742557 -26.08041 -12.124933 0.75409865 -9.816026 2.1643796 -1.4813181 15.948098 0.59582484 -12.392152 2.293254 -2.4392276 0.5532976 11.346998 17.504324 2.4778688 -4.479099 10.910292 -6.427971 -1.5140327 -10.26742 7.397918 14.557232 -8.309013 -3.254475 -3.1462777 0.39858407 1.5694427 -1.8586901 13.3327055 12.592922 -8.711317 12.476623 2.9009147 6.776073 11.445994 -4.300034 8.496426 -3.8940537 -2.6722615 11.691393 -9.099293 -6.4151034 14.585002 -7.2330785 -6.2549477 7.8213053 11.63193 -1.8192827 -6.8097963 -5.9414854 1.8638171 -13.9979315 0.12751517 6.01567 -7.8664856 -7.2140217 16.949318 6.0411296 11.13733 -3.5436985 -5.9127126 -1.6713156 9.759795 3.9289627 -4.8681073 6.7721086 -5.0229263 13.629804 -6.5358553 2.2747986 -1.3059835 -3.007428 0.44620416 -2.17048 4.86314 6.5336404 9.288519 -8.897003 -6.792351 2.9780018 -13.406194 -13.626959 1.0090972 13.508193 8.156488 -2.844777 -10.047732 -2.0292358 8.634232 -13.5085945 6.493286 2.6207643 -4.8052454 16.696615 -7.7050776 -1.222102 -2.7173836 11.404646 13.27619 10.121495 2.204873 -11.413062 -4.2642207 14.758781 -23.16865 16.352398 4.881543 -9.430554 12.442554 3.3333263 3.037877 -13.878708 8.019208 24.066492 10.065612 6.6626687 1.086344 15.4961195 19.363235 -9.077782 -1.6368544 -0.4891693 4.800916 16.801811 -10.321754 -13.096485 10.171283 -11.060955 -2.977562 4.021435 -3.879571 -18.670368 4.534606 2.2217622 0.79068595 14.195449 8.02939 14.55357 -9.081901 -10.028869 4.7843533 -8.478645 -3.9994192 -3.260851 0.27176434 24.492468 7.385245 -16.229221 -7.3842697 7.36002 13.947139 5.5509853 -2.1875012 -3.4245012 -4.1305513 5.6988115 11.038024 -1.8747958 4.661697 -8.576944 4.514299 -15.122226 -3.9477174 4.729877 -3.5308578 -12.188871 4.831732 3.926426 -0.23051095 11.102326 5.951864 3.0756695 -0.8805939 5.5801105 3.071561 11.381005 -0.81500095 1.4819791 3.5688121 1.5677872 -4.661678 5.72027 17.416346 4.0504174 4.1717505 7.19526 -4.1076674 6.3823485 9.300754 2.0813053 3.8402753 -9.2959795 -9.90652 1.2614359 3.3993359 -2.2392642 2.405553 2.489769 -3.028413 3.4774692 -10.58204 -5.3490505 4.684192 -3.7786279 -15.408936 -2.5185056 2.361729 7.2483215 3.1685083 2.80387 7.961438 7.1491942 -6.1946588 -1.5094461 1.316418 9.516047 -2.4442992 -9.454134 -15.615208 -7.328187 -0.8323366 -9.65128 2.6105046 -1.0848686 -3.8108428 1.61927 3.045656 -5.928869 -10.062161 3.5651736 5.2162795 -8.369213 1.592143 3.5913181 11.790026 6.827355 -9.339494 0.40076983 -0.14599724 -11.958487 -3.8555634 -5.932485 2.966312 -4.7006316 -8.194056 7.390319 1.2525697 6.108006 -4.1769743 6.7073417 -1.9435369 -3.3841007 14.519567 13.959315 5.8368387 1.4568157 6.028166 2.3332298 -3.10717 -13.575595 -6.5436835 -0.785696 5.1326694 7.1127715 -9.86992 -13.415216 2.0676584 16.210808 6.537381 6.51443 -3.284272 26.157701 4.704806 -3.1947784 -20.027334 5.4026427 -5.534996 5.0986395 11.705667	(16alpha,20R)-20,24-epoxy-2,16-dihydroxy-25,26,27-trinorcucurbita-1,5,23-triene-3,11,22-trione 2-O-beta-Dglucopyranoside is a triterpenoid saponin of the class of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin and a member of furans.
29918871	2.037617 6.451716 -1.7929101 -2.4425206 -1.2799197 -8.523 -5.695313 2.4171724 -0.019602522 7.087895 0.192955 -5.070769 -4.09198 6.341898 2.1237342 0.109158725 2.2260072 -0.6733147 -11.553814 5.3949976 -8.062627 -11.548826 -4.3539147 -4.6408324 -3.9038346 4.2426395 2.2241685 8.44803 -0.6273705 -6.742174 0.3809937 -5.202596 -2.4821918 5.267138 8.450474 1.3371556 -1.2422916 7.3244257 -5.0093393 2.1650655 -4.7293935 1.1517453 4.2980895 -1.0690095 -4.0497327 -2.9017696 -0.11801988 0.6260524 0.02659986 8.6664915 6.287836 -1.4506537 7.6709304 -0.27526766 5.443994 0.22612336 0.9370879 2.3762355 -2.4174697 -1.4065619 4.9167814 -6.7669916 1.6704286 7.5413866 -0.32333758 -2.533048 3.0627499 3.8481343 1.3537077 -4.046468 -0.09334928 5.5521817 -8.112328 1.1276021 -0.701718 -2.3199263 -4.501928 5.8559356 2.995147 5.4647317 -5.5957236 -2.2913456 2.3901427 3.3811345 3.2504525 -5.859598 5.3187013 -0.1754263 8.464963 -2.691431 -0.3358913 2.071761 0.95981264 -0.4716154 -1.8060749 3.4625633 -0.9841833 0.9001374 -1.8594712 -3.2071693 3.3005364 -2.944369 -7.2625976 -3.8395352 4.8114133 0.9859425 -3.4155931 -1.7169331 -1.8414782 4.807858 -5.2196293 -1.9368806 -3.6004431 -0.29147363 6.1052494 -3.8297145 1.5579057 3.2718635 5.069553 3.2804236 5.750567 0.30296874 -5.500218 -1.7013645 4.0432715 -9.387848 9.794846 6.8537545 -6.342793 4.0409565 7.9505825 1.5955944 -7.9884186 4.5629845 9.118919 0.028850831 1.2270038 1.289211 8.041962 4.6012726 -3.914534 -1.8289422 -2.4111962 4.372289 8.350438 -5.847643 -1.5673288 5.1501904 -6.3106422 2.6751785 2.7452426 -1.2899898 -10.785331 1.783041 -1.1955127 -0.31373692 9.506483 5.9504857 7.4366927 -3.3003778 -9.611783 1.8272818 -3.087233 -4.174251 2.1606526 -2.7936215 9.378543 3.9543831 -7.4725595 1.2757053 1.1390288 7.72595 2.342935 1.3240862 -0.9230229 -1.414233 5.4229445 7.40698 -2.2387938 -4.452869 2.2056453 1.9903063 -7.0926147 -1.1082579 3.9262795 -2.6565316 -5.96429 1.6836047 4.0856385 5.303471 5.2841 7.8238416 -1.2945312 0.46817172 -0.59754086 2.4437115 3.4921339 3.0326786 1.680843 2.8540304 -0.35286224 -3.984721 3.0202436 6.1139565 3.2208734 -0.49196863 1.0291378 -2.763575 3.0806825 3.8119392 2.555553 1.6242929 -0.19781569 -3.871757 -1.6001761 1.7593143 -3.2567945 -2.7618036 1.1893483 -6.851041 0.2344009 -2.0993218 -0.65423876 4.1292 -9.38801 -4.582495 -5.097227 2.4228652 -1.4443389 2.0726926 3.5012178 3.4593048 1.857615 -4.09107 2.392045 -0.3731123 8.19129 -0.6592897 -4.765466 -5.653783 -1.8523202 -1.2619821 -1.7634658 -0.8750478 5.324533 -0.69537 -2.084906 0.31907377 -3.7494583 -4.02042 6.12036 4.406457 -3.133073 5.2431564 1.6853228 0.85381323 7.7408795 -5.702937 -2.511781 0.9202236 -1.9868274 -2.9705868 -2.1798592 -2.5563562 -2.2138996 0.9890733 2.0937295 -4.182437 5.157871 -0.34067053 -0.46002188 -0.7149304 -1.4873264 0.50867325 6.799525 1.3188531 0.7028621 -2.9829226 0.60670185 -1.9919438 -5.4868784 -1.4108983 0.89980775 2.3965394 5.7786264 -5.1601024 -3.5434506 -0.5971275 5.322949 1.1465888 0.6901835 -1.8854833 10.395737 -3.4796495 -2.6127763 -11.656227 2.678853 -1.5211552 1.6111139 6.483088	Monacolin J carboxylate is a hydroxy monocarboxylic acid anion that is the conjugate base of monacolin J acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a monacolin J acid.
13909285	-0.12107572 6.676762 -3.7159026 -2.518249 1.308614 -3.8360145 -6.5310764 4.960498 -4.0750494 2.489289 4.8723507 -6.9789906 2.2175617 9.497687 3.3270335 -3.9095502 2.8772721 2.8050096 -9.372466 3.469512 -6.043395 -0.9401433 -0.45395538 -6.3759084 -1.3118598 -0.43560332 -1.5370778 5.9566193 -3.2185874 -5.191929 -2.0504282 -0.45967814 3.9964695 4.213586 1.3455985 4.1353416 2.2364743 2.5012343 0.6736281 0.7644884 -1.1497405 0.97500837 1.9155451 -3.2420006 -3.6617272 0.20268318 8.57359 -3.8809514 0.18106502 -0.37177953 5.5098243 0.25169575 3.0628896 4.834843 -3.498497 -2.376863 -2.0326967 -7.408412 -5.200854 -2.3918786 -1.8453014 -0.7180316 0.18249653 4.142479 -1.9694705 2.9497616 -2.7502131 1.1158507 -1.2964301 1.7940826 -0.7570014 2.039479 -2.5091517 -1.3500271 -2.198427 -0.9700575 -4.0978565 6.684375 6.7084565 7.581478 1.2775915 -3.978689 2.929721 3.2564347 -3.1310644 1.0665483 2.8592563 -1.1240923 8.180461 -4.3140373 -2.849454 -5.073408 0.18215312 -0.004800439 0.03193716 2.929238 0.61835146 -0.8997871 -4.290083 1.6200416 -2.3943253 -3.8630598 -4.995269 -1.365254 3.1351514 0.18329562 3.4214735 -3.886771 0.2237758 3.830008 -2.4345162 -2.9110441 -6.176618 -3.8341565 6.1763515 -3.2692485 4.6476192 1.5660138 3.327521 7.321251 3.4928827 -2.1471891 -8.459664 -0.71045655 8.291414 -7.3117447 7.147305 5.6795483 2.4322634 2.9358773 7.4480953 -0.4822416 -8.842094 2.38719 9.639194 2.1291895 -0.55676407 -5.2901864 2.2296886 6.9089837 -2.8143702 0.69349694 0.17157724 5.626855 9.9278145 -5.2935243 -2.9389064 4.4567223 -7.130771 1.5987465 9.0674095 -3.2695525 -12.770624 1.6087404 -3.7914522 -1.6854496 4.103899 2.317646 2.0822108 -9.016542 -0.3147975 0.79979753 -8.125637 -3.4883976 5.1350236 -6.3412547 10.229606 4.7597094 -2.7489457 -1.6140491 -1.3804606 -0.87919986 7.28956 -1.044934 3.347305 -3.469776 4.2469625 -0.73271465 -4.5659556 -0.6069981 7.862752 -1.11998 -3.5789917 -2.7184818 5.9976444 -1.2668965 -6.784892 4.2631903 -1.9318225 -0.55525553 11.070344 0.414256 -0.8829818 -3.0644553 -4.014379 -2.4169652 1.4152924 -1.1596384 -1.4974226 -1.897671 3.3140278 -9.325063 1.9235343 1.9741132 0.096113436 3.5393758 1.1852813 -3.6286676 7.5751576 3.273977 -0.6059381 8.092018 4.8171625 4.284028 6.302858 3.0931563 -2.4480238 3.9104912 -1.9517933 -2.1327684 2.374544 -10.687668 -5.672484 -4.626856 -9.86853 0.10877762 6.0922127 -5.3338466 0.56301725 -4.856715 1.1727724 8.127111 2.459056 -3.0821848 -1.9154539 0.044766545 -0.98639834 1.1277537 3.0973747 0.32823637 1.8462505 -9.059357 -3.701403 0.01750135 0.16318476 -1.4157704 5.5415764 0.7744874 -4.919358 2.855802 4.1912684 4.4001837 5.3445683 -0.8707966 -4.709965 0.22801465 4.188062 -4.8186703 0.06406653 -8.792426 -0.29229844 -3.0278797 -8.544646 4.535748 -5.1550145 -0.23905855 -3.0551252 -0.4102728 2.4440174 5.117915 2.5053813 -1.3423156 1.5780072 8.007259 9.727617 -4.6897664 3.6832266 4.4697185 0.042492405 -3.1559148 -5.8744745 -7.6468267 -5.53381 6.679527 4.38403 -2.7283213 4.1603966 -0.6061406 3.1672366 -0.61734736 2.9207556 1.876293 6.5886817 -3.761427 2.816858 -4.019238 1.3983396 2.254569 0.20014483 2.1798878	2-(5-butylthiophen-2-yl)-2,5-dihydropyrazolo[4,3-c]quinolin-3-one is a pyrazoloquinoline that is 2,5-dihydropyrazolo[4,3-c]quinolin-3-one which is substituted at position 2 by a 5-butyl-2-thienyl group. It is a pyrazoloquinoline and a member of thiophenes.
443159	1.1775303 1.8788812 -2.3954277 -0.9233116 -2.780287 -1.2586129 -1.8693135 -1.0756532 0.19177212 1.463756 0.6074765 -1.6559874 -1.0263478 5.3972173 -0.8069494 0.33981878 2.9367948 -0.78697324 -4.150074 2.5594661 -3.7409222 -2.7619066 -2.8566792 -0.7150349 -3.1767564 -0.15813546 -0.44365427 6.3924713 -0.32536936 -1.8150549 1.4892708 -0.17092797 -1.0103228 3.1430364 5.847781 0.24981064 -0.77020526 0.71176004 -3.2570689 -0.38598192 -1.0192524 0.8430686 2.8223093 -0.78944385 -1.5507209 -2.6829166 2.226425 -0.55632716 0.35034382 2.6804526 3.3266332 -1.2355943 1.8239557 0.14723113 0.1600582 2.2240005 1.0011028 1.0111258 -1.2217159 -0.52853745 0.8347413 -2.511501 -0.010438077 4.7611613 -1.484528 -0.57530135 1.7562337 3.208481 1.0442269 -1.569338 -2.0159204 2.90164 -2.9775088 -1.942888 1.0988971 -2.397485 -1.9979233 4.7482266 2.116912 3.0760145 -1.948594 -0.19383988 0.30325416 3.48608 1.3358393 -3.3184774 1.5701319 -2.6746793 5.9222355 -3.716508 -0.31802398 -1.0189543 -1.2620628 0.5276608 -2.2083302 3.1770046 -1.5298104 1.5978677 -0.7856753 -0.70750386 0.46982253 -3.9673877 -3.1632547 -0.004484594 3.5970533 0.83726645 -2.6406624 -1.8102579 -2.9406297 2.7710547 -2.4881365 -2.0816233 -0.1680495 -0.56681055 2.598114 -2.2415702 0.6713632 0.77332795 2.3742902 2.2886279 0.46479553 1.0824097 -1.1307781 0.0028553456 2.496704 -4.5337386 5.3485823 2.010135 -1.4679857 2.447013 3.1889172 0.1417264 -4.902989 1.3655142 3.8130913 0.21190052 2.3195379 2.756266 2.6781702 3.3739882 -1.5527016 -0.5265379 -2.1909277 1.5057296 0.17724675 -1.1501122 -1.9883779 2.9210937 -2.3028376 -0.26657343 -1.4266194 -0.93031025 -4.2922354 2.1226294 1.1400266 -2.7518542 1.910108 0.98547536 1.7329199 -2.8531077 -2.6665728 0.68570256 -2.6197019 -1.9240712 -2.9413924 -1.7378061 3.7568603 1.7873589 -0.9997182 -1.5942602 -1.2668822 2.9558084 0.29982874 0.24845293 -2.1601572 -2.345741 -0.28059274 3.55113 -1.3056021 0.11813697 0.044900566 1.5877789 -1.744109 0.5457088 1.6244049 -1.2714139 -0.41024366 1.3783277 1.1815773 1.8251786 1.9471672 2.976068 1.9802341 -2.176443 0.8346275 0.0042715073 1.669195 0.52105075 1.026287 2.0706599 1.3776877 0.06561053 1.8069793 3.1156974 1.207599 2.5597672 0.8271482 -0.967649 0.017640144 1.030646 1.5101022 -1.4213059 -0.92119944 -0.6309031 0.20675439 2.0650635 1.0603335 -1.2639658 -1.9324445 -0.15891291 1.0527564 -2.7399433 -0.59604645 -0.04018474 -0.7087718 -1.7691364 -1.5076724 -0.36474383 -1.9552319 0.92993057 0.29858455 -0.46302804 1.8838751 -0.43294343 1.5228639 0.26225615 0.78887737 0.37467635 0.17927076 -2.4037657 -2.5113077 -0.9144522 -0.5262748 0.52213615 -0.94071335 -0.10323645 -0.18295869 1.1573144 -0.7580639 -2.7949886 2.1302385 0.33712584 0.12787062 2.0524795 -0.1586818 1.3766378 2.8819983 -1.3410149 0.003345208 1.000909 -1.9785435 1.002473 -3.5094032 0.14733227 -2.6503098 -0.31505656 0.88667256 -1.0428263 1.9356529 1.1941661 -0.382509 -2.3546097 -1.8713347 1.2151382 2.6368258 -1.7090828 0.74218637 -0.43399227 -1.1669492 -2.9853823 -5.120741 -1.1529051 -1.0383395 2.675952 0.95424974 -3.000986 -4.106902 -0.6711345 3.7224097 1.623093 0.13298365 -1.2276673 5.232535 -2.5019357 -2.1443584 -5.1060724 -0.28198075 -1.677165 -1.0076345 2.5091262	(+)-menthone is a menthone that is cyclohexanone substituted by a methyl and an isopropyl group at positions 5 and 2 respectively (the 2R,5S-stereoisomer). It is an enantiomer of a (-)-menthone.
26042	-0.3035771 0.30194926 -1.0160778 0.53243107 -2.4396431 1.1849469 1.7760085 0.53209996 -0.32334483 -0.057015277 0.45439905 -0.06497978 1.1373543 -0.78510714 0.298173 -0.9374978 -0.092473835 -0.8455385 -1.102074 0.88221765 -1.2794874 -0.3845628 -0.43652913 -0.25085917 -1.4432449 -0.10315137 -0.61471224 0.23079568 0.10053679 -1.7672849 -1.2828509 -0.2725159 0.5888285 1.113177 0.652905 -0.16185522 0.3598275 -0.45456064 1.873042 0.21349385 -0.5976078 -0.08582762 0.5428121 -0.4766175 -0.90202606 0.2969398 1.352501 -0.7356169 -1.0917709 -0.72334826 1.0308826 0.16851614 -0.072772056 0.40589398 0.75864345 1.0514858 -0.51918316 -1.111508 0.00886007 0.18459298 -0.19339465 0.6776211 -0.29415098 0.51380855 -1.6760042 1.3155476 0.70591927 0.13006327 0.37082052 0.051716916 -0.3144465 1.1264149 -0.27877885 -0.2051327 -0.25877735 0.14920586 -0.86965597 0.4581443 0.0698212 0.8730223 -0.6205952 -0.4500638 0.57163435 1.0560378 0.050123595 -0.5214423 -0.16184144 -0.87828803 0.851822 -0.45785674 -0.13749057 -0.8447472 0.18873712 0.018754423 -0.37061742 0.20966384 1.3985281 -1.0960602 -0.8870968 -0.23375818 0.43602592 -0.31645745 -0.3138696 -0.06555408 0.4272685 -0.5045182 0.41687942 -0.14224769 -0.7981328 0.8295828 -0.08026172 0.38976395 -0.1256372 0.36697885 -1.150838 1.2040285 -0.07637924 -0.36463434 0.6315346 0.24435663 -1.3925315 -0.22915198 -0.9679704 -0.17182836 -0.8139215 -0.5299754 0.39764294 0.8563925 0.15012145 -0.10509159 1.2855027 -0.9331955 -1.3368365 0.17131339 0.47319993 -0.32147467 0.9016627 -0.81395584 0.74854827 0.24331719 0.6305868 1.1404248 -0.0035199225 0.76720285 1.3997186 -0.23783568 -1.4528238 1.0643821 0.38585496 -0.4636202 0.8402256 -0.30725306 -0.35799307 0.0155080855 -0.49763495 0.49415427 0.62970513 0.17814627 -0.6017643 -0.8421857 0.19208455 0.14249164 -0.5467165 1.1866328 -0.22968277 -2.1740775 1.4195586 0.94826436 -1.2657247 0.67218107 -0.3205341 -0.42678723 0.28370965 0.4410622 0.7755501 -0.0112751275 0.42851177 -0.1060559 0.31396174 -0.23712678 -0.027128465 0.10479294 -0.4949881 0.29085258 -0.5009961 1.0654683 -1.2628952 0.9432225 0.011310324 0.0790973 1.1266172 1.1073151 0.8485777 -0.46179384 1.1316847 0.3177106 1.0280981 0.34066266 0.6757063 -0.00013117492 -0.012264907 -0.63892037 1.1775687 0.9007781 0.124588594 0.05957368 -0.35526913 -0.7330154 -0.4130885 0.87111247 0.16010591 0.6990449 0.8344627 0.08672222 1.6952475 -0.05320874 -0.8764389 1.1710355 0.44783497 1.7923081 1.3528912 -1.333007 0.21416467 0.22511669 -1.4820393 0.024411514 -0.3612139 -0.7047578 -0.22891253 0.24020642 0.85258543 1.387628 0.50449526 0.5500301 0.27567342 0.08993877 -0.76018375 1.0852686 0.4321465 0.3505776 0.05672273 -1.930927 -1.1710638 0.54422456 -1.0751029 -0.74141943 0.99944645 -0.005146891 -1.832444 -0.95865667 0.32172814 -0.45436543 1.8799975 0.83438206 0.29149953 0.94254756 -0.24033523 -0.15332764 -0.21990594 -0.63737595 -0.32800972 0.52456963 -1.0270654 0.48574784 0.15062864 -0.9865129 -0.12606603 -0.70687217 1.2176934 -0.40686148 -0.8465625 0.61622626 0.048546955 0.23794493 0.46248943 -1.2227796 0.4864878 0.80134624 0.36638743 -0.8931471 0.12822497 -0.576129 -0.7351676 0.592193 1.6380035 -0.96026325 -1.0373313 0.8179898 0.096650176 0.74237776 0.60886556 -0.8406266 0.5020073 -0.5012939 1.2767345 0.6414151 0.48805466 0.14857946 -0.6594878 -0.61316735	Titanium dioxide is a titanium oxide with the formula TiO2. A naturally occurring oxide sourced from ilmenite, rutile and anatase, it has a wide range of applications. It has a role as a food colouring.
10001991	6.0888853 5.3894835 -2.6905417 -4.6668434 -4.8922887 -9.028189 -5.744615 0.39234132 0.950584 9.776261 6.2668185 -9.386588 -1.418258 10.194171 2.2101548 1.0416193 7.9258194 -3.4375489 -9.333127 7.2998033 -10.414194 -9.830681 -10.313288 -4.31547 -10.404996 4.023203 1.8407465 17.136143 -2.3625345 -7.4266143 1.321653 1.8211284 -2.0916898 7.7517595 12.430478 1.3388144 -3.2094922 5.518503 -7.506334 2.956879 -5.9755106 1.0189843 11.5248785 -0.1853323 -3.3204226 -4.192809 3.6764889 -1.136152 -2.7155468 7.900099 6.917309 -3.6186457 6.201401 -1.0712128 4.2051425 5.5697656 2.0567107 7.152801 -0.4482133 -0.7590846 5.8217545 -10.607967 -2.458155 12.880454 -4.423569 -1.3743447 3.379795 4.7345786 2.474552 -3.3295171 -4.3568306 4.0619707 -6.884088 -0.8892249 3.519028 -6.737625 -3.3648703 9.859212 3.6024437 5.1493893 -4.7478046 -1.4417413 -0.96907413 9.489827 4.1568985 -9.404779 5.0041575 -3.6516886 15.281344 -5.5527973 4.1379576 -1.8550867 -2.8658988 2.8682725 -2.5560737 6.3673077 -2.4037197 1.0598085 -5.2341156 -0.38028136 1.2367657 -8.4993305 -9.890689 0.18740839 4.544047 4.398981 -9.663778 -6.614508 -6.599777 8.859851 -9.580206 1.5902318 3.0399635 0.194374 6.0390286 -6.772353 -0.3280412 1.0819136 6.9070206 10.05102 5.102685 4.371183 -4.5292883 -2.1763341 7.196389 -12.055204 11.973016 7.1345325 -6.6613936 7.808042 7.6171484 1.5825862 -10.751918 2.322037 9.277194 1.7946475 5.3926992 4.990756 11.76411 6.0858116 -8.02198 1.8059429 1.2580897 6.359077 2.4035866 -8.7238 -6.834755 5.911566 -5.9641876 1.5518428 -3.969799 -4.4385448 -7.777189 3.8697376 5.244801 -2.966205 7.400017 5.9602523 7.777895 -2.891577 -8.400841 2.3492777 -6.8241067 -6.5935183 -11.693335 -3.4983923 9.412162 2.6398232 -5.4998903 -2.3294823 -1.5707511 5.819933 0.8902132 2.911655 -3.459121 -4.1510324 2.662091 11.682088 -5.8223233 -1.6423211 -1.2956679 6.740485 -8.4606905 -0.022455517 7.7037215 1.868722 -1.8602625 -0.28900477 4.4486723 6.203922 8.462518 9.671907 5.584494 -7.7010655 1.641937 2.2083087 7.7038064 1.8188666 3.3611379 3.4954152 2.625899 -0.05584392 8.039554 8.975201 4.504475 4.7276278 4.074839 -0.89972126 2.76657 6.522605 0.13077378 -2.8237736 -6.223868 -6.918596 1.9539769 3.7175534 0.008728772 -4.264487 0.5526165 -0.6480219 4.42448 -5.207852 -5.378937 1.5684445 -2.3840942 -7.370139 -6.0866246 2.4952629 -2.2990036 8.590843 -0.19492075 -0.50019026 3.6418006 -2.338869 4.0088844 3.0446708 5.611321 0.82875925 -0.49389535 -8.690829 -7.0133243 -1.3092917 -2.9750423 2.0104637 -4.6878405 -0.25517455 -1.528174 3.9467618 -3.5573947 -5.8741465 4.898279 2.0475342 -2.5478728 4.5836263 -0.72676635 7.6484933 7.0714755 -4.8563523 0.485044 3.8009734 -6.2721114 1.344932 -5.3742204 -0.21413094 -4.799942 -2.8432908 3.5261095 -3.1542473 6.2612357 -2.3604405 -2.5036643 -3.1859624 -4.3963823 7.941301 9.123279 -1.6675838 -1.5077298 -2.5359836 -1.3419828 -8.320744 -11.2178755 -2.647294 1.23764 1.4038281 3.3981266 -8.170294 -11.95131 -1.9698671 11.011097 4.939074 4.6974726 -0.9040674 13.15733 -2.0797176 -5.4239087 -13.581508 1.2944187 -3.6567 2.8050485 5.686099	(25S)-cholestenoic acid is a cholestanoid that is (25S)-cholest-5-en-26-oic acid bearing a 3beta-hydroxy substituent. It is a steroid acid, a cholestanoid, a 3beta-sterol, a monocarboxylic acid and a 3beta-hydroxy-Delta(5)-steroid. It is a conjugate acid of a (25S)-cholestenoate.
450272	-1.2025917 4.593313 -0.8254284 -3.262978 -0.51987 -6.1117754 -2.5189254 2.9161816 -3.4723365 1.0990806 3.1549869 -2.6647806 0.06749168 0.25493532 1.3969638 -1.5561366 0.84968734 0.2834461 -5.3842745 3.2863934 -3.5753002 -2.329988 -0.35669345 -4.4519467 -0.32353568 -0.48405382 0.81278926 2.706372 -1.3102195 -4.185207 -0.9833816 -2.2166076 1.2539263 2.9646134 -0.07571188 4.145216 1.5972861 2.07556 0.112210065 3.044243 -2.9255714 1.9983677 0.38553214 -1.2003465 -3.5525296 -0.91316915 2.9395967 -0.46307987 -2.20346 2.9756458 4.74542 1.4925232 1.3321221 2.2939672 0.9077709 -0.70365626 -0.20627925 -1.2872467 -2.1190376 -0.2218124 0.98609436 -1.6629153 2.0079408 1.9394071 -2.4604664 2.9569082 1.0772992 0.035720587 -0.5928435 1.6279987 0.6143489 3.1357484 -3.0973322 0.7501926 -2.2442307 -0.9033729 -2.948021 1.1379321 1.3434707 4.518404 -1.2052138 -3.1481423 0.24351145 1.5930686 -0.068409994 -2.9935675 0.16401246 -0.06311333 3.6006484 0.8827275 -0.50000256 -3.0486116 -0.7365183 3.018252 0.23400113 0.8478706 0.12696217 -1.2407455 -4.8757286 -0.5283565 -0.48172203 -0.64885867 -3.1156502 -3.2909002 1.52226 -0.8778415 -1.7335759 -1.4033217 0.16625008 1.1773757 -1.138758 -3.9587376 -3.418266 -0.47607878 2.3129885 -2.2168224 1.8180139 2.7352672 0.3450122 3.247983 0.22618252 -0.7149838 -2.695006 -1.1867206 4.206999 -3.0417275 3.9106076 4.989615 -0.27055228 0.65914696 4.2636952 1.5696918 -5.1439443 3.034923 3.5299418 0.7492321 -2.5742788 -3.4323363 3.2973833 1.6131186 -0.95515 -0.6109434 0.13901591 3.1803987 6.996516 -5.513964 -1.0340958 1.6866105 -3.251698 1.2531756 4.6994987 -3.3344643 -5.9247355 1.7779392 0.02459596 0.06310018 3.2635248 -0.124897 2.4423213 -4.2582607 -3.1918685 -0.69664085 -1.559989 -2.3450673 2.061777 -2.7572217 7.9376507 2.228083 -3.1064966 -1.8818123 -0.940285 0.09631232 3.6122804 0.31375247 1.2633321 -2.1818855 5.266873 2.9058807 -5.006517 -3.6238413 4.937192 -1.1491942 -4.5809517 1.675727 2.4679575 1.9996521 -4.068308 1.2735054 0.14024967 1.330212 5.0835786 0.13845272 0.9971999 -2.5483022 -3.2289376 -0.69331837 3.7019649 1.3345441 0.031541377 -1.1148517 -2.18922 -4.505529 0.8489452 3.1174893 -0.35046834 -0.16984154 2.6860824 0.21188197 4.020906 2.6429198 0.94567066 2.8684728 0.8723809 -0.10817863 3.7008197 1.2449652 -4.083569 -0.03601814 1.8006568 -1.2588694 1.0304015 -1.2912687 -4.034467 0.0854204 -5.1938868 1.0297761 1.4174414 1.2801976 -1.6086733 0.47364855 0.8165876 4.295148 -1.4002259 -0.674454 -0.28223598 0.2668913 -0.83587193 -0.16076595 -0.84491795 -0.85511 0.6036743 -0.88811207 -1.9068576 0.14995162 0.22513108 -2.9506524 0.9365733 -0.36639696 -3.8267791 2.0407271 3.8069081 3.9765246 1.0480475 0.81498516 -3.0018349 0.099415 3.7003183 -1.7712444 0.77129626 -2.331629 -0.20259339 -2.6476204 -2.5319378 0.6202429 -2.5082247 -0.85133314 0.1677272 1.0389521 2.140684 0.16657634 0.74930125 -0.46901926 1.6424805 4.799955 5.6638126 -1.6940317 -0.014128763 1.7211324 -1.1931835 0.16533464 -4.2127023 -2.425978 -0.762443 3.5751705 3.256995 -1.2573104 2.6977737 -0.28127605 2.5141644 -0.83692235 4.198186 -0.969231 3.954458 -3.0624762 -0.12564738 -3.861032 0.571965 -0.295906 2.553877 3.0595424	Alpha-hydroxyhippuric acid is an N-acyl-amino acid that is N-benzoylglycine substituted by a hydroxy group at C-2. It has a role as a human urinary metabolite. It is a N-acyl-amino acid, a secondary carboxamide and a N-acyl hemiaminal. It derives from a N-benzoylglycine.
264	0.31170306 1.1483727 -0.29305318 -0.93080294 -0.23537062 -1.0714567 -0.5953659 0.90734303 -1.3841684 0.826592 1.0394021 -2.0842593 0.40355942 -0.21079543 -0.407425 -1.3914795 0.95040077 -0.2223731 -2.2851665 0.6272655 -1.0077254 -1.4224038 0.22308779 -2.0129697 -0.21974386 0.28446388 0.26678282 1.2463332 -1.2375447 -2.3772156 -0.5715776 -1.0642272 0.2565637 2.2717137 0.77252734 1.5407549 -0.303365 2.1960635 0.4470516 2.1349292 -1.0933375 0.015442047 0.26941144 -0.8223467 -2.3500838 0.47151443 0.07204445 0.49420837 0.10365321 1.3066015 1.0244786 0.652349 0.89239526 2.0849943 0.35156426 -0.10165193 0.63544214 -0.69763464 -0.06998235 -0.89804757 0.18886736 -2.187755 1.1127844 2.538856 -0.24821675 0.3792029 0.57368976 -0.3726232 0.9299487 0.0431197 0.6777291 0.57262456 -1.6599169 0.041725375 -0.35290188 -0.7489258 -0.71112585 0.8624402 0.33724433 0.3323069 -0.6184445 -1.1358113 -0.27983198 1.8019043 0.51244247 -0.59422684 -0.3909003 0.8125392 1.6238899 -0.891438 0.06208764 1.2313657 0.49090225 0.7160612 0.2530274 0.57267725 0.5245822 -0.2874471 0.56581676 -0.10519853 0.4167201 -0.13663888 -1.3068095 -0.6245781 -1.334668 0.98782283 -0.47481441 -0.10039272 -0.30186272 1.4581594 -0.77338576 0.023963349 -1.7380325 -0.9281157 -0.49940977 -0.043123476 0.50694865 1.4463856 0.55544996 1.3340228 1.1671555 0.37531108 -0.79693455 -0.6792793 0.29298958 -1.5420525 1.5640194 1.6254835 -0.061369337 0.9972962 1.830634 -0.28498858 -1.7331526 0.987758 1.5786519 0.23830782 0.31954616 0.67526716 3.8689537 0.9614594 -0.95147866 0.15266469 -0.49814698 1.297577 2.1594002 -3.0936668 -1.335541 1.4476502 -1.1321456 1.1303178 0.00034438074 -0.27220035 -2.6350036 0.70855206 -0.21133135 0.08213279 1.9074423 1.8870472 2.8973289 -0.74593675 -3.2310576 0.40164518 -0.9613172 -1.271158 0.87202644 -1.1674901 2.4669185 1.5251288 -1.7442986 0.99714077 1.0554504 1.8872666 0.59912014 0.9241384 -0.5506163 0.249266 2.9782515 1.8570577 -1.4447222 -1.8773464 0.83082926 -0.49201286 -1.6767851 1.0007354 2.0474668 0.78472865 -1.3027167 0.26369628 0.32308128 1.2779462 1.3244545 2.244432 0.31660783 -0.3272313 -0.26398686 0.1670601 1.5043373 1.2470194 0.81714827 -0.1995119 -1.3792579 -0.0776292 0.36533007 1.795865 -0.8522102 -0.45874035 0.57920235 0.26228046 0.5461084 1.1437953 -0.41436702 0.5015099 0.74156296 -1.5577381 1.824129 -0.33786583 -1.7250323 -1.4210395 1.6299632 -0.29319495 -0.82684445 1.5719075 -1.7500085 2.022375 -2.9112139 0.45105457 -0.7248052 1.2393614 -1.3446623 0.19422293 0.5288848 0.20530543 -1.1364197 -1.3312616 0.28234664 0.74046826 1.8964108 -0.057874784 -1.286552 -0.38040894 -0.08021493 0.27385303 0.17245492 0.4773313 0.5658407 -1.239425 0.7506504 -0.007970184 -1.3404694 0.17736682 1.9347225 0.039347738 -1.133387 0.19307251 0.36637312 -0.5986415 1.944862 -0.4622075 -0.96837854 -1.3474537 0.8444426 -1.5479337 -0.8909041 -0.70271003 0.3334589 0.6912936 0.698286 -1.2973905 1.4042928 -0.7982195 -0.51634485 -0.36799297 1.6521361 1.2433368 0.42445827 0.9736971 -0.86627644 -0.2120763 0.07737142 -0.52598155 -1.6825423 0.5386001 0.716359 -0.22918235 1.4702523 0.05612155 0.49048766 -0.70586145 1.5479519 0.44788963 2.7661984 -0.20225036 1.9992135 -0.92740977 0.05989699 -2.3263807 0.22639854 -0.04233309 1.4656692 1.4987106	Butyric acid is a straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group. It has a role as a Mycoplasma genitalium metabolite and a human urinary metabolite. It is a straight-chain saturated fatty acid and a fatty acid 4:0. It is a conjugate acid of a butyrate.
339	0.33004117 3.1782448 -0.2684989 0.40130794 1.6996884 -2.8427067 0.52491206 2.6498384 0.16610025 1.8371686 1.4005439 -2.0684469 -0.9971094 0.84113866 -1.295974 0.12454018 0.3879016 -0.036947057 -4.2285852 2.2663932 -2.4393919 -2.4553225 -3.4951284 -1.3262596 -1.6136286 1.3361156 -0.8921005 1.357392 -0.76911473 -0.9586004 -0.44949734 0.30559665 1.2546467 1.4571018 1.9588296 0.84951186 -0.39890203 2.0421832 -0.16961443 0.47987163 -1.5334 -0.17348184 -1.4909744 -0.3656467 -3.415563 1.2744856 0.9246844 0.24850245 -0.5022728 0.0953086 1.1126691 -0.3577312 0.6891692 1.1777345 1.7299494 -0.9916616 1.0695577 -0.52866006 -1.643634 -2.5519197 -0.42111272 -0.863361 3.541661 2.7991443 -0.52089643 0.98004234 0.034785252 0.67756593 0.620443 0.8330215 0.42017078 1.8865014 -3.6997805 1.1643537 0.032939255 -0.15086208 -1.5756744 1.3787744 0.63889116 1.1062449 -1.1627485 -1.221598 -0.93805575 0.6529942 -0.5856079 -0.7691795 2.4652236 1.5050986 2.8007112 -0.3339286 -1.0458736 0.33811206 0.12930861 0.17192042 -1.9446577 0.013020683 2.11872 -1.1633002 1.931824 0.95772827 2.2446017 2.3476987 -1.9615282 -0.6619598 -0.69946736 -1.3063569 0.9750333 0.43904462 1.650714 2.592229 -2.542138 -1.1087798 -0.9862722 0.23133816 1.7400303 -1.0550754 -0.09156152 -0.7713567 0.7988044 1.1221948 1.8778352 0.8263977 -5.26732 0.28459263 -0.2791654 -1.7711269 2.9286969 2.3725212 -0.1923756 2.3051052 2.3439448 0.46465695 -1.6774776 2.3060327 3.4412374 -0.38236862 2.0199723 0.22091298 4.2994723 1.4265924 -0.15072012 0.4756795 0.29698706 2.0051222 3.3340168 -3.2771952 -1.6535592 4.8979645 -3.6273198 1.6775956 3.0012393 0.8904694 -2.8785934 -0.07880991 -1.3486385 2.3245592 4.4690437 2.948358 2.8020513 -0.9697194 -1.5767236 0.33107615 -3.7965093 -0.8862962 0.8897522 -2.002817 4.3264594 0.74935466 -1.4362972 -0.18394889 1.2915764 1.7469268 2.0018315 -1.1528667 -0.19622827 -1.3433367 4.691875 1.2804575 -0.7033917 -1.2667961 -0.2508281 -0.72900045 -1.5156626 -1.1801803 3.0060592 1.0074074 1.3282949 -1.0183412 0.90941143 -0.55741626 2.8808615 3.3309214 0.92014086 -1.4715302 -1.7306833 2.1145773 0.8027083 0.6455933 -1.1156712 -0.7782165 -2.8328304 -2.1453743 2.7913725 1.8641508 1.4687011 0.61387587 -0.47799927 1.0141385 1.2528664 2.4009 0.07289102 0.957976 -0.12701607 -0.37755603 -0.043515664 0.37114584 -1.4094423 0.8745963 2.4417455 -0.17480636 -1.5540702 -0.63387716 -0.18817097 2.2211635 -2.472406 -2.1051471 -1.6511182 -0.036643177 -1.0495317 -0.6398433 -0.21211976 1.5316602 -1.8230008 0.70776784 -0.7478254 0.62747 2.3239079 -0.7662945 -0.2819535 -0.18637738 0.2233431 0.31684864 -0.12032778 0.39656025 2.6323032 -1.1802334 -0.68708616 -0.36557165 0.5590043 0.21977606 1.6185743 0.18434781 0.052896596 1.0763233 0.32107702 0.17731953 0.26153892 -4.002311 -0.08397755 0.59805983 0.32611662 -1.2594779 -0.10162192 -0.57511705 2.558471 -0.9044531 2.5232255 -0.7529257 1.1128247 -0.9500887 -0.8261178 2.2571003 2.0472968 -2.5628278 2.7602935 2.2423615 -0.42897844 -3.2058876 -0.321924 0.5670598 1.233742 -2.9668357 -1.9557029 -1.116138 2.1963773 -2.5655577 1.215831 -0.21194163 0.30658907 -0.55273724 1.6799328 -2.134995 1.3196024 -1.1785436 0.48570567 -2.0024126 -1.1579324 1.5343957 1.43149 1.7575183	(2-aminoethyl)phosphonic acid is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 2-aminoethyl group. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is a tautomer of a (2-aminoethyl)phosphonic acid zwitterion.
70679063	3.2471824 11.251914 5.124238 -15.40281 3.4208379 -18.34299 -4.799692 9.787971 -5.8380103 7.0662274 10.027083 -18.159105 -2.3240337 -2.0363023 -0.8226949 -8.050085 -1.5902221 6.0963964 -27.639297 3.5009382 -13.850893 -13.356956 -5.104579 -26.591133 -9.77606 15.938148 3.2581673 18.253477 -10.319064 -12.013439 4.209723 -10.157361 -1.3421286 14.954876 21.370943 11.913332 -11.779491 28.324827 -5.212011 13.374037 -8.190835 -17.337784 -2.4230819 -2.9436219 -20.419945 -0.8546372 -5.1202693 9.334356 -1.760766 21.88695 15.979476 6.6703086 15.075609 9.713975 15.177914 -13.128221 2.2672412 2.718089 0.42577404 -8.09064 -2.7302394 -24.311752 4.315623 25.529848 8.590907 0.799325 1.5623028 0.005837381 4.242192 -8.7675 -0.30902535 0.10042584 -12.789218 12.111201 -4.6642756 -1.2827084 -9.391379 15.584586 1.6836693 5.2809944 -16.971764 -5.257661 -0.7339665 15.190884 6.455092 -2.66267 10.199545 6.2652006 26.676367 -13.004017 3.9539995 10.565703 10.104647 -2.328834 1.2215617 -2.5600302 4.4709063 2.84568 7.7091084 14.214534 13.96297 8.745105 -14.392424 -1.5670016 -10.512322 10.811297 1.1315418 5.8206844 7.4393253 18.115282 -12.767676 11.060735 -13.901227 -4.6260915 8.467991 -6.6297035 -6.537581 10.372958 15.32789 22.34933 25.806099 9.658076 -17.393158 -0.6382462 9.964211 -36.136044 19.988264 24.725058 -4.136915 14.098271 22.424913 -11.62821 -11.605164 13.1935215 20.764948 -5.172476 10.043691 3.7135994 31.259798 2.8522763 -16.210764 2.2541635 4.0645285 11.701906 29.42068 -32.04216 -13.344364 26.204447 -21.557775 2.151546 9.734864 -0.4795128 -16.704615 8.788596 -10.313015 8.044572 16.207485 23.38102 34.70788 -3.6562316 -24.658749 5.579149 -13.006486 -15.719749 16.81931 2.3785813 22.45795 19.538383 -11.348786 12.906889 8.716721 22.252697 -0.48075035 -0.5502015 -6.8348184 -2.2173169 30.653383 15.547206 -26.54983 -27.534153 -1.7282195 4.1008043 -13.335315 3.6600804 14.825878 8.165417 -2.1670663 -2.4310427 11.543273 18.37359 8.333384 26.087746 -5.4078794 -0.7003529 -0.119672984 5.754419 2.2495255 14.046318 11.763225 3.3383489 -10.723164 -1.5495118 8.722396 11.834952 5.6445255 -15.80954 0.34978884 0.086783245 1.1433238 3.1049309 -5.6402 -3.525673 5.590966 -19.08375 -2.772838 2.583387 -13.583657 -2.4328322 17.81987 -10.10231 -7.36544 9.987705 -8.996393 11.641357 -35.29585 0.504962 -14.13572 1.7104748 -11.428403 17.914328 0.15249658 4.43146 -9.982712 -7.761693 2.0743153 -0.86380345 24.703768 1.0063788 -14.121978 -1.1387292 -4.642213 -7.171767 6.6233644 -6.5492697 11.720297 9.460376 3.220993 -8.802162 -8.949922 14.299009 12.804112 0.011430278 -4.1246843 8.032838 5.854149 -3.566366 12.044029 -18.800903 -16.28961 -5.4425063 0.7838276 -12.819492 -0.73897004 -7.338126 11.540634 -1.6200747 6.304783 -9.484854 18.340288 -7.4958553 -9.829784 -7.868217 0.56429505 4.611481 8.85822 27.692463 -6.8092046 -8.512112 16.68783 -5.7934804 -10.213472 -1.8074363 -4.9782205 -2.700749 22.331894 5.0817127 -1.5855523 -2.0619068 17.96637 13.170805 17.480297 3.0578372 19.108164 -2.8142433 7.2374644 -19.239365 8.63876 -1.9172479 10.969278 10.31916	N-pentacosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
47936	3.3861015 5.0629992 -0.6598025 -2.7338183 -8.162994 -4.214917 -2.3943317 -1.3502841 4.7850256 6.982645 9.274181 -4.6764307 -2.5504918 9.985664 3.2263412 -2.0658448 15.969738 -3.488533 -13.571861 3.6104093 -0.5157418 -13.931876 -6.7830906 1.9840572 -8.253099 -0.91369736 0.030477852 11.939864 -0.0658528 -8.110057 1.3944532 -0.91639096 -2.3470807 7.527114 12.705401 0.06902942 -1.7791309 7.09764 -2.7591653 -1.4489967 -5.3134217 5.108057 10.659032 -7.115552 -3.3256834 -2.296856 -0.64874053 0.7620912 -1.153579 5.2372265 7.6470037 -6.085118 5.633998 1.8913451 3.872941 10.693383 -3.8941996 7.5147195 -2.2206464 -0.9455764 8.381493 -5.3359003 -3.1303408 15.233372 -5.9379387 -2.382931 5.766105 4.9888034 1.3936377 -4.53768 -5.0501375 2.1613586 -10.695578 0.2481664 4.816212 -1.7170222 -4.6047125 10.530346 4.116103 7.182544 -4.0709 -1.2302563 -1.8091621 10.412646 1.5450199 -5.339185 2.6437693 -4.866641 10.6327 -4.033457 2.4899132 -0.12608518 -3.5423026 2.0514596 -2.910086 4.3370395 3.548796 4.943331 -4.738322 -3.4040747 4.3667936 -10.139532 -7.558166 0.59285885 6.2283983 5.9322767 -3.7607985 -8.860709 -2.6072073 7.923361 -7.420173 5.150156 1.9044467 -3.7251542 8.345099 -5.2872496 -1.8561786 -1.8721476 5.8580017 9.248446 2.1178603 2.7491071 -2.4445636 -0.9638178 7.9667497 -13.40095 9.406169 2.5283604 -3.554026 9.304254 -0.24018247 0.5063496 -10.491773 4.4543257 13.1380625 4.223448 3.4925356 2.2828245 12.244539 10.549942 -5.123759 -2.38729 -1.3020597 2.4213731 4.9547462 -8.50703 -9.368583 6.329239 -6.5879245 -3.0536091 -3.6984694 -0.67694694 -10.587984 4.2701354 4.796634 -0.88489723 4.1888447 5.785339 9.4808235 -6.937218 -6.0211678 3.4731102 -4.276662 -3.3430722 -7.5273323 1.4729738 14.260457 5.96572 -10.372558 -3.2378407 3.078887 10.069552 0.20908335 1.1367289 -4.1443477 -2.9029124 1.879523 8.059191 -1.3860884 2.2609694 -5.551318 1.6968094 -9.983597 0.00079500675 3.4008896 -1.0216033 -10.187904 3.5943694 2.377869 0.97016597 9.029227 5.5824795 2.7201927 -4.4735184 7.3224363 0.8396342 10.784319 -1.1436526 2.2739675 4.122609 1.4556003 1.665273 4.247195 10.472665 1.866415 2.0367668 6.6925783 -0.7951507 4.994337 6.039868 1.0793362 0.19033188 -5.087595 -9.237468 3.478497 0.980758 0.16414306 -0.79877335 3.1402617 4.4172034 3.7696395 -3.4209552 -3.8173096 1.6819502 -3.066845 -6.767867 -2.6595664 1.8359084 2.707542 5.4974265 1.8933156 2.8169448 2.6721354 -3.205621 0.159266 2.6609156 4.253172 -1.2486844 -6.4570293 -10.553504 -3.0487115 1.7140757 -6.107006 1.2171575 -4.933692 -3.0454276 -1.1250561 4.1744404 -4.741185 -5.544712 2.3196695 1.8222953 -4.4525423 1.4868059 1.8739027 7.736114 3.6579678 -3.7742393 1.9754409 0.7125097 -7.570647 -0.17800833 -4.6012444 -0.75724083 -4.214976 -4.0702524 3.4066312 0.576355 5.6581864 -4.01648 1.2973126 -3.3959615 -1.6006888 10.802318 5.4969206 0.69584274 -1.6657193 4.8737698 -1.5335593 -4.4481726 -12.442695 -3.1180925 -3.0701616 2.8370254 0.84888256 -5.096711 -10.111475 -0.47853425 10.447027 5.4025598 6.816214 -3.598709 16.419758 4.2928987 -4.0414047 -13.617911 2.1986644 -2.7314167 3.422162 7.282673	Forskolin is a labdane diterpenoid isolated from the Indian Coleus plant. It has a role as a plant metabolite, an anti-HIV agent, a protein kinase A agonist, an adenylate cyclase agonist, an antihypertensive agent and a platelet aggregation inhibitor. It is a labdane diterpenoid, an acetate ester, an organic heterotricyclic compound, a triol, a cyclic ketone and a tertiary alpha-hydroxy ketone.
132282462	2.5253017 3.599993 2.0558894 -5.710369 0.6924363 -8.116196 -1.6831529 4.450092 0.15003727 3.9233875 2.7895339 -5.772596 -2.8900192 0.42993328 -0.6370929 -2.4596093 0.9874953 1.7864822 -13.414956 2.746987 -6.817686 -8.920032 -4.06035 -11.106262 -4.9089203 7.1038704 0.9492393 9.035883 -3.2362812 -5.252451 0.46117207 -4.7589235 0.6683428 6.7999735 10.442205 3.878589 -5.137305 14.113535 -2.9740605 5.5356274 -6.5345798 -5.664601 1.0644475 -0.38128883 -7.2599545 -0.5933534 -1.7995006 2.691118 -0.5597297 9.953563 7.252963 0.095476724 7.520276 3.3956194 7.678557 -4.088844 0.45660642 1.5013397 -0.44890887 -1.5107621 -0.34732056 -8.712336 0.02011578 11.020981 3.0579386 -1.1852293 0.45923907 0.46384633 2.8849356 -5.184664 0.08857265 0.7996871 -6.956198 5.7062497 -1.6534351 -2.2013736 -5.788273 7.3784647 0.42748293 2.4461818 -9.168323 -4.9950027 -0.3936257 4.9091477 3.5047219 -1.932376 4.0423346 2.9692543 10.060904 -5.1793966 0.71230614 5.6790376 3.9004493 -0.46172133 -1.2748744 -1.8821887 3.1187396 -0.83135545 4.068813 3.4393635 6.92542 2.2547462 -6.726641 -1.803628 -3.05542 6.055912 -0.075844094 -0.80886114 2.6318614 9.015252 -6.3204904 5.516974 -3.7302887 -0.6687803 6.5129576 -4.101687 -0.80769277 3.1818173 7.341742 8.233287 11.1172695 3.0818353 -9.121922 -2.3038375 3.90142 -17.013695 9.451756 8.736739 -3.3784537 5.992185 7.943597 -5.191168 -7.711326 7.447961 10.591148 0.4828154 6.103586 1.6504745 13.586668 3.910623 -7.254765 1.1715028 0.26442048 5.3542366 13.358068 -11.831362 -6.6147513 13.707034 -9.375777 2.145624 5.2516274 2.0700355 -7.0875163 1.5199153 -4.922833 4.6875386 10.61079 10.194473 15.368895 -2.1803133 -13.840776 1.9192855 -6.9564457 -5.5680175 5.763572 -0.6617165 11.463576 10.220398 -7.137389 5.281421 5.6643987 9.114836 0.52193564 -0.15925133 -2.2907906 -1.293976 13.331828 7.3245993 -9.068604 -9.698485 -0.51807094 1.600559 -7.0580525 1.584224 5.519403 1.9372761 -1.7879754 -1.7041005 4.175295 6.9556413 5.1627135 11.802781 -1.6146746 0.5521279 -1.4825038 3.5037038 0.91245955 5.972126 4.8190913 1.9466717 -6.0926948 -0.622739 5.214669 7.91912 2.9497406 -6.553809 -0.20690174 0.4076295 -0.79045475 3.12042 -2.1522152 -2.0934591 0.16386616 -8.729439 -0.41390836 1.6184546 -5.746539 -2.1506395 5.8185325 -3.7332394 -2.5193467 3.2170749 -4.3277407 5.854356 -14.596129 -1.9070654 -5.9653597 0.9695221 -3.644263 5.3601413 0.06469468 1.7253877 -3.4397016 -2.65201 -0.647037 0.9533966 12.5485325 0.21340297 -6.1855736 -1.1953156 -0.96686697 -3.1287997 0.999996 -1.7916769 5.563349 2.5392985 2.8423028 -2.3884299 -3.1609774 2.8664503 6.479278 0.18552667 -2.7908046 3.571057 2.472577 0.826284 5.5807247 -10.455723 -6.65877 -2.6018615 -1.9360402 -5.6597357 0.11594282 -3.403433 4.2731285 -1.5699787 1.8934284 -4.9625325 8.246263 -2.65769 -4.957607 -1.7311065 3.4213526 1.8720015 5.123042 10.882072 -2.504691 -6.27304 4.681635 -1.9529243 -3.9580977 -3.1580775 -1.404513 -2.9738128 7.7994504 -1.5411316 -1.2163965 -2.1513336 8.434925 4.3166966 7.118485 -0.5283844 10.062451 -0.46902126 3.0250943 -10.364653 3.721326 -1.6503139 5.8432364 5.7329564	Oscr#26(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#26, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#26.
9898279	2.6536994 15.229264 8.035098 -3.1193185 -5.8511915 -35.708145 0.5059943 -1.1136979 24.72164 17.08253 7.197562 -15.442903 -18.958166 26.589396 12.821153 -4.677105 26.545834 -16.964275 -53.511517 20.424438 -12.39842 -36.506306 -24.866726 -10.121676 -27.653242 6.086339 3.5407596 29.401325 2.8003829 -15.751765 5.2699547 2.3766546 4.889392 21.483196 43.445957 -1.0441245 -7.494217 21.344437 -1.7120409 -2.4099417 -25.21087 9.046689 10.097869 -4.2744565 -9.1702 0.22817075 0.46878093 11.214363 -2.0290694 41.07084 17.604622 -12.845963 22.971657 1.4196163 29.377432 11.304163 -8.662158 22.266544 -7.8820724 -6.754984 15.729913 -20.983488 -0.7826905 26.15146 -13.730916 -5.5612416 9.808133 9.081989 3.408743 -19.47161 -5.7245493 10.426425 -25.73236 9.4922695 6.750908 -13.153491 -28.047163 31.457129 1.4398077 4.8580093 -17.607883 -12.208647 -9.103881 12.631292 10.4997 -7.6348004 21.023611 -1.3668832 23.091969 -9.958964 3.4780502 -4.2749643 -1.6496713 5.3796115 -2.0508473 -3.7904577 15.962128 11.258531 -2.2381725 -10.129034 18.257055 -9.850952 -28.029596 1.6411988 20.790136 16.194496 -7.3649373 -4.1740813 1.0787988 17.683352 -21.167074 16.0655 9.50327 -8.44861 30.062134 -23.491613 -9.468144 6.8786645 25.09918 23.65611 20.984255 10.240952 -21.159435 -7.3747697 17.090914 -49.096752 36.157394 17.080956 -26.448174 24.573084 1.048413 5.4468884 -30.122555 29.166636 46.18193 13.015519 13.510272 0.12248786 37.093773 31.767633 -24.435371 0.2578322 8.623596 12.421606 40.53637 -23.482145 -22.968267 32.76247 -30.546572 4.8787336 9.779368 3.7078362 -25.682657 11.626703 5.715277 10.939295 34.324356 24.32061 44.366585 -13.393462 -37.289352 5.87703 -19.60981 -7.6460004 -5.086441 -1.932659 58.582283 18.078655 -24.229443 -4.2393622 17.88883 28.504808 12.344205 -3.3641455 -8.950952 -2.8337035 21.408432 28.44234 -8.016366 0.83005387 -22.290869 7.8956785 -24.964312 -0.14586948 9.004021 -6.245046 1.1046153 -14.527455 6.512491 -1.6926444 18.033306 16.129305 8.262775 3.576529 9.585589 17.030193 9.987528 -0.7764794 5.5785675 9.566966 6.2404804 3.1109858 15.556896 30.473015 12.539463 2.0412803 -0.25176272 -1.7756501 1.9494737 18.782143 3.8419824 -3.738482 -22.405594 -16.617556 -6.05038 16.355932 -1.391437 -0.67243314 12.131333 -8.408519 1.8260424 -7.3108773 -5.939513 16.013964 -7.991675 -25.519861 -21.995071 6.8339887 12.100581 13.884337 1.4141661 5.2782593 9.297545 -0.27252617 -3.5453293 5.283874 25.872482 -2.3218582 -27.41036 -22.545223 -12.443701 -1.8556716 -6.245669 -1.0100749 8.600045 5.6094403 0.05693067 -6.301118 -8.948043 -7.398823 6.2830606 7.9333353 -12.567752 11.113864 13.294201 24.081102 4.6145763 -31.424648 -10.967567 7.3226285 -22.295708 -7.768937 -1.9524235 -1.7098347 -0.34809583 -11.134483 16.838223 6.958103 21.322569 -5.71304 -0.06226346 -1.6961194 -1.4022791 10.4696 34.296936 25.997423 -6.040499 -9.367515 10.123849 3.9952905 -10.597218 -8.083851 -0.9653145 -2.6393466 15.53379 -20.944845 -23.977713 -9.749596 32.809784 13.795108 12.24388 -9.838222 45.217407 1.7654629 2.6092446 -37.526863 -1.2979649 -5.9526415 16.266151 12.60673	Ginsenoside Rb1 is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is ginsenoside Rd in which the beta-D-glucopyranoside group at position 20 is replaced by a beta-D-glucopyranosyl-beta-D-glucopyranoside group. It has a role as a neuroprotective agent, an anti-obesity agent, an anti-inflammatory drug, an apoptosis inhibitor, a radical scavenger and a plant metabolite. It is a ginsenoside, a glycoside and a tetracyclic triterpenoid. It derives from a ginsenoside Rd.
637851	5.1347218 4.5875773 -1.5289888 -3.0005162 -3.2780473 0.15214115 -4.2928767 0.6088049 -1.7642584 7.6634994 7.650242 -7.276264 -0.4889869 8.909408 1.7037894 -1.464898 10.85944 -1.3012918 -6.8279276 0.5295624 -1.7100625 -6.52549 -6.50342 -1.7448534 -5.7612844 2.7901883 0.40661585 13.678107 -0.960136 -4.8562317 1.1859087 0.8975987 -1.5724525 3.6943204 9.368744 -1.0129231 -1.9097191 3.1867151 -2.2349477 -0.64483297 -2.5816243 -0.15348627 9.07748 -4.3407683 -3.614961 -0.87585646 0.1354824 -0.27553806 -0.85156626 3.2546117 4.038814 -3.8561778 3.6953492 2.4747388 1.5336256 6.1929293 -1.0486954 4.686474 -0.78860897 -1.4254986 5.6718273 -5.3445177 -2.346621 10.112056 -1.7389659 -1.5794442 2.2401733 2.339921 3.540138 -3.2282803 -1.8315946 1.4473121 -5.8652267 -1.9186418 3.356681 -2.953667 -0.65874016 8.142785 3.6647065 1.5969357 -3.5673182 -1.0283184 -1.8935654 6.8198056 2.8513386 -2.1222444 2.3854156 -4.8134465 9.906302 -3.9938953 2.4025514 0.9150794 -0.8122792 1.5690936 -1.1618774 3.54342 -0.06389308 2.3458734 -2.8168643 -1.0492204 2.68643 -8.023382 -5.92047 0.42685944 1.5224124 5.3833814 -4.4834666 -5.2999926 -0.44643945 7.164781 -4.6785064 4.12326 -0.9991636 -1.7205069 3.6179292 -5.141604 -1.3403738 -2.465199 5.0675654 8.620097 2.8611772 3.5456827 -0.3427986 -0.5028305 5.2911496 -9.470218 6.871205 1.8697354 -1.288476 7.2595983 1.3288151 -0.87487185 -8.804581 2.5274043 7.281578 2.5824099 2.6407754 4.0329595 10.556827 6.645908 -5.9842706 -0.8025638 1.2839415 6.0085917 1.65383 -8.529687 -5.5095696 5.092726 -6.131412 0.824012 -6.0277166 -0.67438465 -8.588678 3.436335 4.1069803 -2.5499806 3.9735506 7.0183144 8.440603 -5.0804906 -5.167514 3.1646433 -4.3681235 -5.572075 -6.5076575 0.85819423 5.2948503 3.9466336 -3.4345891 -1.5889941 -0.4911022 5.581108 -0.8668231 0.90887845 -3.9425511 -3.3349314 -0.081238836 6.237256 -2.236681 0.4665234 -1.7329632 2.7728944 -5.4015903 -0.62980926 6.4789324 -0.76040584 -4.7802477 1.0558153 1.6819946 2.3261898 5.930046 6.784374 3.4720263 -4.8900394 1.0151756 1.6578487 5.9008794 -1.0946993 2.3801394 3.827472 2.5183847 0.7862278 4.864565 6.890637 0.7310833 -0.041707605 3.5243719 -1.7760913 1.7792125 3.5220263 -0.8600145 0.9362037 -2.7659967 -7.4613667 3.713457 -0.49568343 1.1165555 -4.14621 2.826452 1.6899613 5.0056386 -0.3115503 -4.8291836 0.5839717 -4.455589 -3.7240376 -3.200269 0.74051446 -0.38014042 4.880487 -1.0434947 -0.5967222 1.6894073 -4.663427 1.7324159 2.799705 4.5483546 -2.1253488 -2.1906085 -9.193118 -3.5315397 0.14628935 -3.969029 0.0036246479 -5.267312 -0.24031943 0.04092309 4.1672096 -2.3734374 -0.33304656 2.331598 2.6254954 -1.9748973 1.1747317 1.6290048 5.1610174 5.9533157 -5.516185 -0.41306794 -2.8616388 -6.561658 -1.6109645 -5.050449 -1.0332538 -4.196193 -0.90308124 2.9471855 -0.37078774 5.1385117 -2.0044596 -2.7380288 -0.72688115 -0.8794548 6.7688885 2.964976 0.4155452 -1.5009501 1.5542309 -1.1328033 -5.280528 -10.530999 -0.603304 -3.2660115 -1.06413 0.8620045 -4.775702 -8.056674 -1.1316413 9.107616 4.35432 3.8688738 -0.026837945 9.242951 5.2549825 -2.6411011 -9.6830015 2.2362201 -1.3684704 0.9003629 6.1987066	(-)-ent-copalol is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has a role as a metabolite. It is a labdane diterpenoid and a primary alcohol. It is an enantiomer of a (+)-copalol.
40424359	-2.4508305 1.3079662 0.43142545 -2.0733933 0.25673598 -6.435179 -2.5296867 2.8404753 -2.4712396 1.3165454 3.5910547 -4.577652 1.2374638 4.0616884 1.8895723 -0.9079309 -0.33113068 1.6801782 -6.623107 2.8524241 -6.847404 -2.9878006 -1.9474345 -5.687702 0.33000705 1.0345181 -0.42133403 4.4795113 -1.4750651 -2.280731 -2.1168091 -3.793167 2.5576327 1.2270076 1.5620584 1.8778697 0.74159944 2.6975207 0.14511812 2.723667 -1.4278735 -3.2642546 -0.8893191 -2.6421497 -1.2973468 -0.5149331 4.456077 -0.120645985 -1.2929082 3.7855244 5.3891525 -0.13396344 3.5576646 3.8326476 0.32075453 -2.7235007 -0.9477664 -3.752222 -3.6641812 -0.0844197 -2.7660646 1.127679 0.06649454 -0.56351477 -2.0988195 2.4895182 -0.68798465 -1.579233 0.40817344 1.2507458 0.50533384 3.2165487 -1.4266984 -1.0570863 -3.0795023 0.059836484 -3.2011974 1.201138 3.9518747 5.842306 0.647807 -2.1712513 -0.09653857 0.5298054 -0.55843204 -1.5040197 2.997404 1.3092135 1.7875402 1.0634681 -0.54920447 -1.0920613 -1.8076591 -0.70710754 -1.7023785 1.809873 -0.62113905 -0.12920645 -5.2231355 -0.69591266 -0.7160567 -1.0109394 -5.089165 -3.6543164 2.1483233 -1.1643627 2.3180342 -3.687544 0.36515638 2.1023679 -1.2124045 -5.0746207 -3.14686 0.28928748 5.801744 -3.0295646 4.4746866 0.19228542 4.142644 4.4762473 3.3492465 -2.0360274 -5.6202693 -0.6271104 4.3586774 -4.892547 4.1846676 5.479835 0.66910213 1.9430363 6.744755 -1.6487064 -6.8041553 1.3416036 5.514928 2.9106123 -0.27775493 -5.747952 4.2001686 4.0600157 -3.3269975 -0.7226605 1.5814844 5.9514604 7.6454353 -4.180261 0.8475858 1.7412004 -5.0692945 2.327129 3.5264528 -0.0068141446 -10.941467 -1.1848844 0.30466753 -0.76277155 5.2472854 -0.12711382 0.50775 -3.270757 -1.3464428 1.6503103 -1.5259374 -5.361078 3.4243493 -6.272789 4.2986946 1.7020484 -2.1145287 0.38528937 -1.8046693 1.3092071 3.7772775 -3.7438931 3.7148314 -3.2459795 3.1528308 0.40371335 -2.236138 -3.7854724 7.976236 -0.05810135 -2.1232524 -1.2448242 4.408501 -2.419 -5.790574 2.77792 0.22718054 1.6079103 7.6226196 2.2610612 -0.7194262 -1.499189 -7.1086264 1.1227368 1.5268898 -0.37586448 -0.84800464 -1.9338527 -0.49987036 -6.46846 3.4946387 0.5120987 -0.39496905 0.7456464 0.7235043 -0.7243926 4.0205393 3.4137728 -3.1307561 5.389186 0.369228 0.65384656 5.237486 0.5072153 -3.4346752 1.6048676 -0.4920702 -1.567804 2.0972545 -3.0617068 -3.3905122 -0.86982584 -6.940683 -0.26664546 2.4215999 -3.7252896 0.8288778 -1.136669 0.14645371 5.3655133 0.6336898 -1.315966 0.6373232 -1.4194844 1.372592 0.13885923 1.9281704 1.9081199 4.248642 -4.112708 -2.7966397 -0.98274875 1.2996132 -2.8632114 0.8895974 2.6299024 -3.693158 4.0053773 2.877976 4.3138742 2.4537497 1.7814807 -4.8688717 0.5872958 3.5835295 -8.302894 3.5870786 -3.3862596 0.25634867 -1.7558247 -1.9124386 1.0258499 -4.90124 1.1354394 1.0461161 1.028053 3.5757048 0.93559825 0.9715205 -0.89736176 1.5589759 8.982323 9.21774 -3.6043015 4.4196916 2.7623248 -2.866722 -3.3119273 -4.1062675 -5.8775234 -7.2767673 2.3151805 3.9708924 -3.8653798 1.7027267 -0.41493085 4.3241043 -1.4761262 4.767079 2.489673 5.165177 -4.7920537 1.1279987 -2.0206919 0.23421535 0.9281932 3.707935 1.8422363	L-6'-bromotryptophan zwitterion is the L-alpha-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the alpha-amino group of L-6'-bromotryptophan. The major species at pH 7.3. It is a L-alpha-amino acid zwitterion and an aromatic L-alpha-amino acid zwitterion. It is a tautomer of a L-6'-bromotryptophan.
24796780	0.7188221 1.0400808 0.67101747 -3.1527534 2.5557575 -3.5426385 -1.9244747 3.9260092 -3.0542943 2.7815077 5.1370325 -4.8430734 -0.2745017 -1.3662593 0.880314 -3.9788318 -2.0135736 1.2871068 -5.878292 0.57546973 -5.4808526 -2.7150948 -0.025764614 -6.577046 -0.5748024 2.8282876 0.99472517 3.3836894 -4.908685 -2.9900405 -0.7038765 -2.9165573 -1.2413774 4.4719367 2.4330268 3.759826 -2.9098885 7.1616597 -1.6378969 2.86666 -1.4862789 -4.566069 0.6242275 0.764346 -5.4874725 0.1519433 1.0903345 0.25100732 -1.5289655 4.708638 3.3178267 2.7285547 4.1222844 3.7787712 1.0621305 -2.1447303 0.19804361 0.011331201 -0.62825185 -2.3719275 0.8221023 -3.9128053 1.0840702 3.8418226 1.1751269 0.36214563 0.5764739 -0.073480844 1.3302586 -0.7347462 0.46884227 -2.582628 -1.9932735 2.2794423 -1.5380281 -1.2461314 -1.6577141 3.6059897 2.5800633 2.0737543 -2.4779887 -1.9797544 -1.335547 4.0297384 0.86309075 -0.5118775 -0.69141424 2.1706884 6.530868 -1.9728096 1.4178872 3.0715055 0.16199304 0.6562855 0.30702478 0.10934284 3.4738696 -1.3811625 1.9540904 4.8219 -0.1935217 3.0585406 -3.464953 1.4890577 -3.292755 2.0899403 -0.12707749 -0.5609209 1.9924982 4.596083 -6.611639 2.460497 -2.6334033 -1.7631058 1.4516973 0.33309007 -0.0978231 2.0994282 1.1757545 7.0671635 6.996626 1.0755792 -4.2397804 -2.5449102 2.688649 -5.9936004 4.7904983 3.157945 1.2091885 4.068151 6.001025 -3.8592567 -1.5313987 3.4832876 2.345736 -1.6657251 4.070408 -0.24959339 5.925273 1.0525347 -3.930149 -0.025260046 0.14439315 1.7480313 6.752976 -5.556801 -3.5621362 6.240523 -3.2313962 0.11719993 2.8599412 -1.5663528 -0.66084546 0.25287625 -2.5957713 0.95528036 3.2864892 3.1520333 6.3405156 -0.13050814 -4.243011 0.36809453 -4.784972 -1.8846432 4.7530956 -0.84242815 2.7538002 3.8746884 -4.045888 2.3100028 3.4424155 4.627985 0.21382922 0.45610964 -1.0690925 0.29532936 7.5872617 4.7988286 -5.754936 -6.7951555 0.7652214 3.2769566 -2.4807987 1.2721735 3.554329 3.405033 0.039154164 0.64008754 2.836989 4.0863104 2.0736895 6.9984255 -0.27670622 1.3204377 -1.3215957 -0.8334328 1.9005858 3.3055704 1.6096951 0.1226863 -3.8596928 -4.260295 3.589879 4.3827987 0.44377762 -1.9594748 0.27062178 0.831868 0.70353884 2.52764 -4.0933 -0.31819528 1.7401307 -3.5179515 1.0374305 -0.19646478 -2.8911843 -2.1121607 1.3883536 -1.8182731 -2.5277228 2.3862498 -4.0626626 2.6679564 -7.0663 -0.86371666 -1.6902308 1.008853 -1.6810206 3.2620673 -1.021209 2.5598469 -2.7207017 -0.9935412 0.5951617 0.70731777 5.6537952 0.38646415 -2.2849193 0.2832393 0.4661171 -1.817253 1.3419676 -1.0681902 1.0851356 2.4387465 4.334788 -2.1445277 -2.4092786 2.8235545 2.6791935 0.7005212 0.7281935 0.7523337 -1.7548008 -1.9805725 2.8740182 -3.6539342 -2.3784127 -2.7507155 2.1522207 -3.0360122 0.16831276 -1.2462538 2.5552433 -1.3190517 0.57450855 -1.1042486 4.061176 0.6476887 -1.1025746 -2.7589283 1.546575 3.746754 2.3930752 3.3054276 -0.8141112 -2.2985253 4.9525313 -2.2660685 -3.4736557 -1.5654911 -2.2450624 0.6675507 7.51255 0.01311025 2.869967 -0.63202167 4.741743 2.7367113 7.1056323 -0.15250725 4.0285735 -0.42013243 1.2538047 -4.4426823 1.4423528 0.4787618 3.3168728 2.745317	Nonylsulfamate is an organic sulfamate oxoanion that is the conjugate base of nonylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a nonylsulfamic acid.
56927909	9.323582 28.463612 5.4001694 -10.49114 4.6146584 -28.32878 -9.628321 13.738184 -5.9342413 20.975525 29.465305 -18.503532 4.409831 11.830215 8.91182 -10.453203 14.154429 6.121785 -43.576706 16.950546 -17.580927 -16.592712 -17.108828 -22.576368 -21.69877 11.7614155 5.9155297 28.488935 -10.907257 -18.475655 0.2701836 -5.5047097 -1.3212086 18.328093 33.78689 14.842071 4.859428 26.259544 0.8020539 7.550414 -8.3968725 -9.326656 -7.88991 -8.985478 -26.274298 3.3360617 7.598537 1.7130216 -5.773551 13.507587 28.40432 6.160538 19.597103 16.679512 19.97688 -10.651354 -0.37375805 1.1001706 -7.637299 -17.483364 5.276866 -21.063396 9.322888 28.31314 -2.0972993 0.0354001 7.9007187 1.8716898 10.1572695 -8.779053 5.787758 4.398161 -23.400162 9.741695 -0.65241456 7.692315 -20.35382 18.510551 10.568232 8.514665 -10.805097 -6.825824 2.9650733 21.094671 4.214029 -2.8260438 9.440288 4.268641 25.908922 -20.149237 -1.9312359 0.5452329 16.923626 -0.31943867 -9.197346 -2.05717 12.592895 -0.93479127 7.176001 7.096206 13.957016 9.4479475 -16.812504 -2.205711 -8.865333 4.091067 0.9093168 1.3704145 12.740339 28.431967 -21.926645 -3.319063 -23.304886 -8.793785 11.749267 0.6763493 -13.0142565 10.843282 19.664364 21.838501 31.63121 -1.5499747 -18.292759 1.3008511 22.665667 -41.109524 37.47109 28.524391 -10.618938 32.580307 22.032242 -7.8741508 -21.48059 20.936407 34.812176 -4.795498 11.886617 -0.46287894 36.132927 21.715729 -3.2478247 -5.5722156 9.165347 20.189966 34.573185 -36.697205 -10.537136 35.675297 -31.526735 1.8979852 14.353989 -2.5170288 -33.628757 6.3343735 -10.272143 7.2282286 17.195688 28.49657 37.410305 -15.883873 -23.647396 7.866171 -22.463165 -13.407139 19.141933 -8.431156 29.910858 22.416378 -17.642725 2.9391448 5.650012 17.690893 11.640031 -2.0302503 2.3162205 -2.8175945 34.89887 10.398805 -8.055604 -6.172618 1.0846825 1.0910096 -9.987944 -2.666466 23.096676 3.1741693 -5.762153 -7.136243 7.030834 4.7077975 16.362202 20.748537 5.2410083 -6.845628 -0.73976374 14.816471 9.801839 0.13990505 3.900695 1.575856 -5.7053547 -7.5926585 14.104469 13.571207 7.689988 -1.9544656 2.8854196 -10.683924 14.76127 8.567636 0.19827208 8.525358 9.321329 -6.424675 5.8508716 7.7523746 -1.6576384 -0.14137542 17.436132 -6.4366364 -8.07672 2.1690133 -14.287664 10.871841 -31.963732 -3.61187 -15.40546 -1.644843 -2.8744342 3.2816534 6.3826804 13.545615 -6.679184 -10.985003 2.3831651 2.5833976 27.606796 -7.286954 -12.739102 -12.8381815 2.5344627 -1.2353015 0.34527683 -7.381842 9.945337 3.8448508 -2.0393279 -7.9311547 -7.6391335 13.58504 23.453947 10.273065 3.9224665 2.546322 3.3413916 1.606163 14.662943 -21.609907 -16.05007 -9.27761 2.249376 -13.26784 -9.815805 -6.8529477 7.983117 -1.9287765 17.230207 -1.5206485 17.767056 -8.510619 -6.0655346 4.042007 11.307175 -0.49054688 17.606558 20.141048 -3.6736302 -9.3137 9.3851185 -3.241414 -5.716141 2.2324035 -11.905944 4.50935 19.027134 0.22164682 1.4752 -12.603326 15.77455 3.3715684 16.59078 -2.9164143 19.227228 -6.414702 7.7794623 -15.922496 0.018915638 9.588974 5.884943 7.5439177	(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-).
5284537	2.8238034 6.0679383 -3.4833043 -2.1804633 -4.8464355 -5.9350805 -7.4962163 -1.305764 3.1338382 7.637306 6.610944 -6.2367964 -0.94386774 10.727738 3.094984 0.5758118 10.483495 -1.6947862 -12.340122 5.2751946 -4.495697 -12.169949 -7.903557 0.41407135 -7.3005443 1.1538092 -0.604213 13.320993 -0.105884306 -7.6397033 -0.3802502 -0.16206059 -0.36368155 5.9712996 8.086673 2.16544 -1.0351067 5.929243 -4.81669 0.7821811 -5.2654486 2.8787127 11.710898 -4.2252946 -0.15455651 -3.0231278 1.9647228 -3.9953723 -2.9515593 4.716047 6.7906885 -5.7319407 6.066873 -1.0356433 3.4471278 8.288336 -3.2508852 3.9369605 -2.9069633 0.13761698 6.394131 -5.0724 -4.325418 10.866289 -4.0903926 -1.4999317 4.1056333 7.280013 1.1040876 -1.9150017 -3.455448 3.2391472 -6.649279 -0.16402625 4.361284 -5.0575366 -2.0194886 8.393934 5.8188252 6.9201565 -2.0995648 -2.4716287 0.4414967 7.4930882 1.0006261 -7.2375135 5.195821 -2.902498 11.676832 -4.4576106 3.6201727 -0.61608624 -2.0237339 2.4039886 -4.302188 6.5077534 0.059732318 2.3834846 -5.5820775 -3.4624171 1.6591389 -9.771896 -10.067988 -0.050246432 7.1435747 3.2808967 -5.0564857 -8.847765 -5.7386727 7.2314057 -8.289773 1.2294192 3.559695 -1.8453978 8.049804 -4.344755 0.6733416 -1.1828505 3.7372534 6.5588107 2.6801636 0.6591768 -5.3900676 -3.3506455 7.5745406 -10.440503 9.820536 4.1028256 -3.253786 7.3436546 4.134684 1.8291457 -9.754947 3.0454586 10.23306 4.8031044 5.793298 3.2235491 9.126465 7.935929 -4.446285 -0.11957081 -1.3245919 2.5196764 1.8128496 -6.7916226 -6.1023774 3.543748 -4.6464844 -1.2538446 -1.8176095 -2.6643345 -8.816135 1.2656851 4.4689417 -1.4631271 7.524891 2.8015656 3.3633924 -3.6051414 -4.6277914 3.225996 -6.972061 -3.7273657 -9.438751 -2.6032493 10.457179 2.6185074 -9.200537 -4.070872 -0.11884175 4.1546955 2.8256166 0.7431677 -1.6631601 -4.451621 1.6460053 6.989308 -1.525944 3.7990441 -2.720152 5.2188497 -10.082476 -2.4360738 4.258081 -1.0961428 -7.45572 3.933928 2.0839272 1.4612925 7.544345 5.622294 4.097519 -4.832188 2.878818 0.5624375 8.792689 -1.6176172 1.2539861 3.0684297 1.7260482 -2.7568057 4.0321474 6.8767405 4.5246572 4.902096 4.717771 -1.4670374 3.7759674 5.967122 -0.28171757 1.719924 -3.0576935 -7.102759 3.2594748 1.3324736 -0.522616 -2.4424865 -1.1413659 1.6095544 4.0007358 -7.168944 -4.0872154 0.5789346 -0.40682715 -7.2138853 -0.889145 -1.4220779 1.3497964 2.7762322 1.522337 2.0549002 5.280934 -3.2538962 1.3278979 4.196831 2.8088796 -0.6335831 -2.130488 -7.815008 -5.755178 -0.71750414 -5.0125976 3.691705 -6.0564246 -4.8863764 0.07424496 5.5688357 -2.8406854 -6.784683 3.0410872 1.8672948 -4.264881 2.3995366 -0.727954 4.7541614 5.0763597 -1.3888896 3.077187 1.674915 -5.5317607 0.54123914 -4.561923 1.1776794 -6.023869 -4.838509 0.81191766 -2.3570373 2.5650897 -1.7894721 0.20443158 -2.0675151 -4.2158103 8.947708 7.774045 -3.4826968 -1.2086979 2.7463717 -1.5865358 -5.8099923 -11.310283 -4.6334186 0.9550916 3.139391 0.3065741 -6.6524096 -9.584542 0.5444227 8.443944 3.5052238 1.3627198 -0.6569392 11.839424 0.92816144 -3.2534585 -8.630514 4.9148793 -2.014806 1.5396595 5.6098843	Cyproterone is a 20-oxo steroid, a 17alpha-hydroxy steroid, a chlorinated steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It has a role as an androgen antagonist. It derives from a hydride of a pregnane.
135885210	2.969104 10.5139885 -4.1319127 -7.0521894 1.86443 -14.363884 -15.139243 12.214079 -9.302238 10.340579 20.50826 -19.617123 0.7043932 17.014988 11.432892 -14.4228735 5.8999386 3.1241572 -21.379185 7.257531 -13.133009 -7.780542 -1.9492425 -13.747973 -0.16437122 0.53076077 0.050807416 16.30214 -14.09408 -13.996617 -6.454607 -4.0650845 0.015948892 11.631159 3.4010994 12.6433525 0.09954943 11.9388275 -1.350786 0.14997925 -3.7996345 -3.227204 7.629268 -7.541815 -8.241594 1.3855754 16.174145 -8.175221 -3.495714 7.375459 14.0665455 2.8693857 11.635619 13.093749 -5.7077885 1.4746903 -8.687083 -7.052337 -7.4243183 -4.3651824 5.2858715 -6.1414585 -4.548028 5.0568757 -3.0798407 3.3986282 2.8149605 2.615908 -0.86633974 2.4092853 8.094289 -7.3332663 -5.239334 0.53133094 -4.854155 -8.2892885 -8.788609 19.55758 19.167469 17.147383 5.800845 -7.554436 -0.7015444 9.178787 -1.0155572 -1.9386277 -3.6254268 -0.39908352 19.547668 -5.9325986 0.45834208 -5.457214 -1.6862924 -1.3094656 0.5867657 5.701567 6.9954653 -1.9122697 -9.517765 8.317298 -8.758656 -7.3160934 -13.9483185 1.7668681 -1.0784476 6.9970303 0.0876786 -9.459479 6.7120123 5.681705 -17.41645 0.9039635 -9.908902 -10.285143 8.93087 -1.2927848 0.80369663 2.4367936 1.1366754 24.073986 14.657686 -1.9321337 -8.687351 -6.501796 17.04513 -17.804117 15.189779 9.161724 1.0584357 10.141797 13.456395 -7.205554 -11.9034395 4.0882416 13.705515 4.852579 3.793954 -7.441414 11.182172 14.002435 -10.820184 0.2525618 0.61420804 5.7910714 23.730444 -14.15813 -10.696112 10.754427 -10.619314 -0.6774035 15.673891 -15.284747 -19.212484 0.41501117 -3.5192986 -2.2770789 4.8115244 5.188452 9.235831 -8.446857 -5.1159997 3.0297747 -12.333093 -3.9819396 15.071124 -4.1743727 17.196764 11.033111 -9.3895855 -2.90445 7.317459 7.50635 9.36446 -0.5503393 2.2253807 -1.7047985 17.432016 7.646893 -12.169129 -1.6171042 11.103617 6.9311604 -15.002156 -5.691629 7.0040917 6.1724076 -16.086021 11.433197 -0.06546665 3.8194582 16.2517 9.068392 0.9965 -0.22751325 -8.1711445 -6.543274 9.564244 1.277725 1.0376346 -0.31180668 -1.4054396 -20.87904 6.2979283 10.086041 -0.38055795 2.76029 1.4759114 -7.3442035 12.354747 7.4848666 -8.617489 15.81079 5.4034696 -0.34465694 11.899155 -3.0631194 -2.0315986 -1.0681117 -3.095397 -6.1274524 0.49149138 -10.892946 -17.661118 -3.2599635 -15.208063 -2.8877742 11.825076 -4.9522076 7.6289387 -3.6744456 6.3311167 20.884743 6.0133944 -6.696547 -1.5880926 -0.80491227 3.2573106 0.6548259 -2.3756087 -7.5637083 0.7161267 -12.873822 -10.106793 1.0011319 -3.877322 -0.8843442 16.176117 -1.0588852 -12.100566 5.53955 6.026999 14.238017 11.050265 -2.9922197 -9.672301 -4.4290214 11.001099 -5.6417212 -3.9374712 -20.08334 6.54641 -11.123016 -8.955339 7.413471 -9.405801 -0.8861044 0.9035271 1.6927621 5.6924405 9.673789 3.3363292 -7.068077 4.748295 23.130121 19.08791 -2.042253 4.599952 10.120383 6.7668633 -7.0084844 -20.363674 -9.238145 -9.253859 12.960934 17.906178 -5.455444 9.184007 -2.2899525 17.858559 6.249723 13.222708 3.307749 16.99642 -5.298021 6.923277 -10.247293 2.6606402 3.5991716 8.368279 9.848011	DY-701(1-) is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.
135413505	-2.9453835 4.013591 -5.029127 -2.5332763 -2.3109083 -8.401643 -6.7531605 2.879441 -2.9590282 4.8319516 6.036751 -10.465826 0.7681625 5.800015 4.9037247 -0.7355715 3.210977 -1.4357051 -12.178867 4.865053 -5.480414 -5.035473 1.302156 -7.55805 0.110104844 -1.6763765 -0.8710299 5.061945 -4.07585 -8.244067 -3.1659365 -1.1670053 3.90187 4.3499846 -0.76606154 7.1362123 -0.033284687 2.7603917 1.596231 4.838794 -4.3085732 2.55075 -2.4037843 -3.6798515 0.36100256 0.5320977 7.4126506 -3.9034262 -4.9260855 3.3027604 8.325202 0.23312171 2.18399 5.76202 2.551733 -1.2465241 -7.266835 -4.196969 -3.0027246 0.6856413 2.1304646 -3.149022 -2.120588 -1.6800375 -3.0626333 3.7314575 3.441398 4.3132215 -2.8024764 2.9016056 4.6061583 -0.35808572 -4.957718 -0.39188698 -4.437684 -4.1437154 -6.7555923 2.968708 10.406926 8.645851 1.6423271 -8.890161 -1.9432701 2.62649 -0.8979317 -2.693719 -2.1843958 2.8218315 6.1520133 -1.2628623 -0.46124622 -4.620502 -2.992344 0.74085873 1.0453626 1.932232 5.5081854 -4.6420865 -6.5907784 0.69346154 -2.0076647 -4.521385 -7.7553244 -3.2207093 5.894244 -2.6090002 -0.023798637 -2.6785007 1.8377535 1.7662928 -4.8133035 0.8033825 -3.80878 -2.622562 6.415106 -1.7631598 3.2485254 -0.21593498 1.3350348 6.743658 4.341103 -4.382415 -4.7750483 -4.78915 7.1944914 -2.585014 5.080214 8.6882 -0.09597706 1.5300128 3.8019335 1.6228254 -7.827231 1.7175245 5.142861 2.3566577 -1.7683157 -9.427575 5.481613 6.017066 -3.4596393 -2.1508353 -2.6415346 2.1862705 12.100417 -7.552849 -4.5599914 3.1552036 -4.5648704 0.3281141 7.9113145 -5.486331 -10.964618 -0.2122771 0.52239424 0.024288535 7.5585647 -0.10490143 0.37890851 -4.117438 -2.6430604 -1.5094957 -2.8980875 0.39865053 9.23546 -6.0241976 10.914647 3.4032478 -5.657981 -4.093283 1.6642679 -0.8260709 7.382498 -2.2051518 3.3368113 -0.303771 8.623822 2.957955 -3.6134055 -0.71819055 6.4317183 -2.5121822 -8.119359 -3.2732496 1.0930258 0.50257075 -8.326203 3.153771 0.5219775 -0.6638186 7.5471187 -0.18011943 2.124249 0.9295814 -9.141582 -1.2749318 4.9447427 -1.202188 -0.95966077 -3.8382459 -3.3003032 -9.750796 0.23805769 5.597741 -0.12948883 0.84875107 3.8190043 -3.3016 9.179919 4.338109 -4.819519 9.45249 2.6410663 1.2420915 8.427944 0.16077241 -3.2068298 3.4788501 2.445607 -3.801651 0.22762096 -8.198204 -7.5139885 -0.13684265 -7.971459 1.2552524 7.7103333 -2.769408 2.1914766 -5.2485976 2.6663814 10.52626 0.02149755 -0.44668126 -3.0829277 0.2522642 -4.372837 -0.6679578 1.577214 -1.2825214 2.5326903 -7.799198 -4.519598 2.597038 -0.009003654 -5.62217 6.5031056 1.4382604 -2.8442175 3.817408 2.8531833 5.111208 4.009144 0.8500602 -6.417122 0.14250845 3.2900367 -5.403199 3.7478788 -5.6493855 1.5861249 -5.5860624 -3.5427542 2.9440255 -8.814217 -0.86261106 -0.84758633 2.7846766 0.5371151 2.862044 2.7615829 0.028316647 3.1865964 14.256208 9.623787 -4.303071 5.152535 5.9543567 0.8956204 0.3549398 -7.161792 -8.211463 -2.737561 4.5832143 7.4616184 -5.9476542 5.0606127 -1.0084372 2.6666098 1.7627752 4.0848064 -0.8469536 6.803983 -3.9594908 2.8787246 -4.4845095 2.4150453 2.4269128 5.8613267 4.614821	Olsalazine sodium is an organic sodium salt that is the disodium salt of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). Effective in the treatment of inflammatory bowel disease and ulcerative colitis. Mechanism of action unknown, but appears to be topical It has a role as a non-steroidal anti-inflammatory drug and a prodrug. It contains an olsalazine(2-).
71627191	11.613985 26.38737 8.335299 -13.305337 4.892664 -28.486898 -10.175476 16.680023 -5.470817 20.853485 30.3227 -19.301607 3.2106214 7.929209 7.526169 -14.045009 10.119997 6.4718266 -40.99942 13.685497 -21.029654 -19.344978 -16.956322 -25.360035 -21.516993 14.051114 6.3188443 28.298092 -12.79003 -20.709614 -1.2777302 -9.224252 -2.0088003 18.586985 31.939041 15.904814 3.356392 29.179836 -0.46496102 11.943431 -11.344422 -11.353951 -5.833088 -9.263701 -25.501589 4.483911 7.819709 1.1621107 -7.7795615 11.70082 31.423103 5.223927 21.383753 16.510984 21.334316 -11.80136 0.8874377 -1.2918015 -8.264494 -15.556555 5.9583874 -21.504564 6.90429 24.803864 0.9484273 0.30093965 9.55868 1.7250972 10.488206 -9.251302 5.3648453 4.5161824 -22.531836 9.006221 -2.7560546 5.9637337 -21.633146 15.5170355 10.832572 8.26953 -12.290844 -10.267448 1.3611047 18.840818 5.6211753 -2.8945038 10.345226 7.865689 26.12556 -17.761559 -1.5042782 3.4937174 15.715097 0.0019875383 -10.837587 -0.96074355 14.225802 -1.0284364 7.273081 8.459789 14.170336 9.751948 -16.019201 -2.4192164 -12.38025 2.8229403 0.34556317 -1.8433033 13.593332 29.55518 -22.94194 -2.7449543 -24.114002 -7.333894 14.376129 3.417798 -10.975061 8.265766 20.405903 22.251076 34.534817 -3.073118 -20.53145 -0.13925426 22.111303 -43.44703 37.935303 30.028257 -6.9785824 31.96401 23.319471 -9.717917 -21.502697 21.08731 32.63677 -2.6770623 12.593663 -0.52900904 37.650105 19.50671 -3.348426 -6.0795994 7.323013 21.242456 35.14257 -37.80258 -8.161348 36.486607 -29.473915 1.0818756 13.860986 -0.44419646 -31.896233 3.1433778 -8.836608 7.0229115 17.084496 28.666548 37.05073 -13.966547 -24.346878 9.318683 -21.275053 -16.21284 19.892284 -10.207363 27.224945 23.05906 -21.801214 5.4056463 6.8774347 19.279219 10.536466 -2.9803784 1.7235143 -4.2567177 35.5761 12.4024 -6.7690983 -11.535052 2.5635278 2.9051278 -11.638304 -3.7613537 19.530529 2.8114612 -7.9281297 -4.5876617 8.052735 7.548439 16.096272 23.869373 3.1751683 -4.575778 -5.207989 10.369019 9.273651 1.5760485 3.6160467 1.2040061 -10.5713005 -9.008694 13.494 16.348305 6.982413 -2.8338532 3.7427242 -8.118254 15.742232 9.990612 -2.4164133 5.330032 9.062658 -7.323763 3.4211278 6.5411296 -3.05042 -1.5072896 19.101809 -4.947316 -6.616126 3.9202974 -16.056498 10.558802 -33.984035 -4.096702 -12.657017 -2.629453 -5.003988 3.8923447 4.2897463 14.616555 -7.318675 -13.076857 4.9316497 2.363609 29.455578 -8.102717 -10.910043 -10.569446 5.1485887 -1.8901005 0.35439992 -9.649567 11.815664 4.309201 1.0705092 -5.3387394 -7.751452 13.129881 23.621899 9.669784 4.202934 1.3715979 2.075786 1.9049507 15.427184 -21.439823 -14.861765 -11.507542 4.3542223 -13.918112 -6.6903186 -8.212868 9.723272 -2.1269484 12.416169 -1.1268504 18.962502 -9.286329 -6.629479 4.1361465 14.530367 2.768602 18.552057 19.025896 -1.9625679 -11.248358 9.329795 -1.990358 -5.203522 0.2824034 -12.80126 2.408087 20.716814 1.0593977 1.9786084 -13.18396 14.863947 3.144399 21.687729 2.69376 18.907831 -6.9607787 9.542702 -17.339504 0.889746 10.058499 6.568176 9.839072	(11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA.
44151232	4.4029346 7.4859567 1.7666662 -8.760268 0.030361058 -6.0284295 -6.0901875 4.749303 -11.755673 8.01836 12.944066 -10.100768 4.9281597 -1.1706369 0.24943784 -5.2945313 3.250702 9.126701 -13.83649 0.70576817 -2.7963889 -2.4222128 1.4367859 -15.992476 -5.015788 9.597151 1.6212815 14.218752 -7.7365174 -7.5069237 0.51898646 -7.195083 -2.9956336 6.927249 14.460057 9.984435 -3.7958438 16.823034 -1.6081042 9.48657 0.5857157 -14.02243 -2.017779 -2.2615805 -13.097305 2.6034544 -2.0889938 3.430335 -2.9019172 7.080894 10.608419 7.505696 9.83046 8.960012 4.35339 -9.859235 -0.6824125 -0.3255657 1.7965212 -5.551634 -0.74222237 -14.840823 -0.7294656 18.140383 6.867471 1.2623 0.3607922 -1.1823711 5.9884105 -10.144032 3.5940938 -3.887177 -5.494581 5.2895513 -1.8006613 3.1479788 -2.128041 10.517532 4.665408 2.3538702 -7.37375 -0.4202271 3.0245848 13.789471 2.9304016 -0.80127686 0.1811494 1.3562474 15.597155 -11.184409 3.563651 7.4480467 11.145353 -3.5258205 -1.1737897 -2.291303 -0.18962088 0.2876799 5.0926685 8.638743 6.402367 4.2147236 -7.5822115 -1.1883645 -12.301212 9.0661335 0.74674284 2.2365088 6.868583 11.464461 -6.4141407 6.059796 -14.06289 -5.483282 -0.8562565 1.1191344 -7.02696 9.039432 9.03344 13.936359 18.653353 3.2610388 -0.85068744 0.3681353 9.867381 -24.214695 10.754053 17.132854 -3.5336757 12.255775 15.248973 -11.766224 -5.3595586 3.8414247 10.416892 -5.646389 6.377736 1.9800661 17.387564 2.8013663 -7.004328 1.3990793 3.231661 6.5334806 13.483758 -21.833136 -7.262106 14.883499 -11.6780205 -0.06952332 1.034242 -2.4096758 -12.124145 3.84532 -5.7841897 4.1350174 3.364652 13.33001 20.683624 -2.6442742 -14.893691 6.449868 -4.5093756 -8.501677 12.658753 2.2125936 4.7298408 14.858577 -5.197996 9.423732 2.8017223 10.476749 -1.3663797 3.7275324 -1.6082268 1.8785343 17.814594 4.6213274 -14.082981 -11.995776 1.1482377 2.977292 -6.1742206 0.79098594 11.216573 5.362285 -4.793674 -1.5196241 7.0970216 11.669042 2.9102335 16.409079 -1.5187843 -2.0342407 1.7205905 6.097315 5.6946363 8.183561 9.062212 3.3541741 -5.0853577 1.3183568 3.8065355 1.6276062 3.7494173 -10.140086 1.3903494 -4.0407505 2.3094838 -2.1724195 -6.3690147 2.423343 9.944675 -14.614181 4.593287 -5.2094955 -3.7645607 -7.4759254 10.696174 -6.4205523 -5.968063 12.493737 -8.769925 6.1014166 -24.9018 6.183924 -9.93222 -1.5601784 -8.2407055 9.522444 4.0644407 2.219975 -4.5773497 -6.9530725 2.1498501 0.8064413 15.476102 -1.8994926 -9.357111 -4.002753 -3.3188548 -3.6750243 3.3933945 -2.793858 1.178581 6.2722983 0.35631463 -1.4232566 -6.4016867 15.489505 11.219126 -0.15429677 -2.3873408 3.1248713 4.5840597 -6.6914477 12.093403 -7.322031 -12.344981 -8.0710745 4.615957 -7.671186 -3.9270616 -6.0293193 4.9759626 1.5032705 6.3438706 -8.914015 11.687172 -3.9300404 -8.464394 -4.199702 0.84585017 3.9857829 -2.8222713 17.836563 -3.9672544 -1.0382048 11.014701 -7.6095767 -9.8181925 4.6436725 -4.7190566 -0.7236057 10.892307 9.5242 2.4150934 -4.4727483 9.7130165 10.449383 8.905771 2.5185037 7.289548 -0.27715677 5.9711742 -4.9327497 6.7510624 0.3240401 3.562829 4.8067064	(15Z,18Z,21Z,24Z)-triacontatetraenoic acid is a very long-chain omega-6 fatty acid that is triacontanoic acid having four double bonds located at positions 15, 18, 21 and 24 (the 15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and a triacontatetraenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-triacontatetraenoate.
9576416	-4.1819882 5.2876396 -0.2670285 -0.00982669 1.4620692 -15.041912 -3.5385432 0.9600165 3.6535974 5.8042808 3.2469378 -9.010619 -3.5911903 11.361113 7.598417 -4.0014043 4.681757 -4.12563 -20.892113 10.788189 -7.2141843 -7.1886215 -5.7919407 -7.791862 -3.5020444 -0.18392973 -0.32386473 8.435401 -5.198815 -7.0706444 -2.988343 -0.9594577 3.234315 8.06859 7.226398 3.5513992 -3.5856385 8.902487 -0.2084589 0.23002806 -5.9989448 3.175128 2.0690854 3.4734442 -5.5728126 -2.1681306 6.551354 -0.7410603 -1.8559995 12.403425 6.7296114 -0.18667987 9.768283 4.266263 5.969631 0.63077044 -7.2328677 0.9913035 -4.708158 -3.2124698 2.6713 -6.4817953 0.10874325 4.905945 -6.802889 0.78707933 -0.7487501 1.4480339 -1.6921878 -0.12854235 1.5502076 2.4585578 -4.89603 1.7489994 -1.58897 -5.0052776 -12.583079 10.023678 3.940754 8.237589 -1.2345484 -6.54763 -1.3161175 4.068011 -0.9434784 -1.4520756 3.681191 1.8559985 8.275438 -2.6413016 -1.4490455 -2.4836717 -0.8948491 3.8429015 1.6501698 -1.3260403 6.0886483 -0.18614902 -3.505641 -0.6294726 -1.3791715 0.3452029 -11.346507 -0.12415835 7.2391005 1.740543 0.94624186 -2.6238625 2.8771765 4.4713793 -7.8733582 0.9866246 -1.6048515 -3.6351993 8.406546 -5.906572 2.6562512 3.8707595 4.580745 9.740988 7.342906 0.69921726 -9.321 -4.6954 8.813579 -12.100838 11.876095 5.3193073 -4.3085403 7.324154 5.354371 1.2897006 -8.274285 11.173622 12.002436 1.6518809 2.270366 -5.4967384 7.654886 9.833904 -8.601941 1.3026891 1.7705991 3.3962383 21.501026 -5.4083276 -6.384705 9.068746 -10.220938 2.7134416 11.484667 -3.8728387 -9.3388405 2.0376172 -1.0829177 4.689268 9.483423 4.605505 12.268273 -5.837398 -11.682834 -0.17471576 -9.327898 -0.8119735 5.7034206 -4.2807493 20.921385 6.3887777 -6.8666563 -1.7901697 5.4644275 5.876289 9.459614 -1.2847029 0.5482898 0.39176586 11.774952 8.795364 -4.2600765 -2.8303664 1.1111186 3.6642132 -5.208598 -1.5558765 4.5885463 -0.057869464 -3.0457752 -2.5718873 1.9448411 0.025832232 9.436753 2.4666498 2.0521417 2.1756299 -3.942702 2.488155 1.9562435 0.73063004 0.7124831 -1.0952077 -0.7292417 -9.885805 6.080524 7.7586417 3.5543194 1.4259012 -0.7963511 -2.0241957 6.073533 6.4164476 -1.2866342 3.5458074 -2.9023545 0.34557045 0.7074665 6.7506814 -4.042389 2.68837 1.7120409 -7.68495 -2.102462 -5.909679 -3.8637905 3.6617403 -8.876565 -5.289405 -0.56096804 0.9818309 4.1377707 0.7918384 4.049223 8.118096 2.5626295 1.4014 -4.241325 -0.49655086 5.295496 0.3447493 -8.591378 -3.6404464 0.58319366 -7.399917 -2.1627362 -1.6348972 2.3412 0.7128382 5.853036 -6.57713 -4.801953 1.249613 2.113505 7.389539 0.9309105 1.0495609 -0.9584323 3.9100804 2.7782319 -11.985943 -3.6240876 -2.980111 -2.553602 -6.3727136 -3.5190425 0.9585245 -4.1168003 -5.231421 2.2985208 4.640977 4.6133156 4.6008615 1.2081738 -3.384104 1.3605168 11.64451 15.94231 2.0847113 2.4749186 -1.3078148 3.5375328 -1.5150042 -7.052423 -6.888687 -5.937287 5.5969462 11.0335455 -8.465501 3.8095555 -1.8363483 11.615214 3.8004155 8.036912 -4.0501895 14.702952 -4.124651 2.6982312 -8.086492 -0.25624445 1.0042753 8.398324 4.4451265	Neoglucobrassicin is an indolyl carbohydrate that is glucobrassicin methoxy substituted at position 1 of the indole moiety. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a neoglucobrassicin(1-).
29410661	0.67459816 5.3743243 -2.4022887 -3.220817 -0.23899694 -7.3287363 -9.653775 1.3707647 -0.590686 0.85889584 7.9738708 -6.883482 -0.9421421 12.929188 6.697574 1.0610785 8.314298 0.7937844 -12.774756 6.8067226 -5.6257687 -5.4608583 -1.8885816 -6.947968 0.801599 -0.5349419 -1.8485118 10.934855 -1.9373038 -2.7567158 -0.6914347 -1.5823162 5.4691753 5.5186763 3.6104853 2.8879907 1.8057489 3.155737 0.65082246 -4.234276 -4.660752 -0.7113852 2.5293875 -6.3209386 2.7171109 -3.212651 9.778174 -6.1751924 1.4257118 8.148763 8.0770035 -1.8658319 5.786787 3.570881 -0.67720556 3.968982 -7.4534855 -2.220618 -5.599192 -0.15122032 -0.84324545 -3.0369833 -2.8195148 5.6390424 -0.67256707 -0.5434809 0.4191277 3.4408047 -1.7822843 3.8742476 2.1206064 0.6429169 -1.58676 -0.80341744 -0.7513454 -5.4028096 -7.2507286 14.078607 10.7771225 9.158646 0.54269904 -4.830267 0.7172621 2.40473 -0.15217906 -4.504116 1.4735461 -4.485488 13.689356 -4.1248183 0.6257545 -7.706647 -1.4568805 0.7258359 0.020986594 3.0521417 -0.9426255 1.8271686 -6.0857244 -0.5923007 1.1125312 -8.600314 -10.622092 -2.353894 7.865787 3.5459561 -1.9534342 -4.3296995 1.3730305 -0.14991674 -5.2862744 -2.922686 -0.44802782 -0.24003644 10.836804 -7.5789185 -0.27735424 -0.36678955 5.2668753 8.206564 4.6355863 -0.30813804 -6.7438498 -3.3864863 10.321632 -9.754308 7.247192 5.2211766 -4.5312586 3.3117118 2.5716166 1.3268425 -11.843402 3.2282395 13.285485 7.3692646 0.09036389 -4.022098 3.5129633 9.987341 -4.4132004 -1.9046438 -0.61018693 4.998528 10.766591 -6.3459573 -2.5783522 3.7163413 -8.507026 0.7787946 7.968112 -3.2914314 -15.060301 2.5251393 -1.9909325 0.8183556 7.7102795 1.1561782 -0.1851529 -8.755795 -3.7939253 1.275032 -5.21182 -3.8182867 5.9397516 -4.3953743 14.903744 5.8480515 -3.9666069 -5.0619464 -1.6826769 3.4771633 7.749925 -2.4367042 1.3169435 -2.1376579 4.184587 1.7073922 -5.5686727 4.557393 4.004347 0.40146312 -10.641937 -4.29697 4.7387967 -1.9841156 -6.952754 4.0072317 -0.05695975 2.0601904 7.875504 1.1664665 0.44884744 -0.48066124 -8.251152 -1.4251645 4.662387 -3.1667852 -1.3624401 0.17841771 4.589158 -10.217043 3.7062452 4.095304 0.5189433 1.1503602 -0.97540766 -2.315477 3.9615922 3.7390437 -3.1736844 7.5296965 0.5954849 -0.26103333 4.4649653 2.367302 -1.0196847 2.0940764 -3.5203793 -3.6109064 5.1068954 -11.694681 -5.037736 -3.275579 -5.336612 -4.097052 6.6779985 -6.8243656 4.4448695 -4.7196374 5.9268336 8.386067 7.081319 -0.28229225 -3.0222714 0.29324937 -1.2890412 2.7103093 -1.569273 -2.504034 -0.57406867 -10.144918 -7.1603823 2.0040143 -0.97057503 -2.6236267 5.132955 1.573268 -5.46223 0.087208256 2.5232677 8.2017355 5.0515413 0.053465143 -3.5853362 0.056106806 5.216766 -8.25442 2.0031145 -7.3655815 -1.9193642 -2.4657502 -6.659194 3.600952 -10.261235 -2.1997366 -1.7428555 -0.016378313 4.41248 7.642177 4.867075 -5.891381 -1.3056893 13.517073 13.320775 -4.90761 3.6794028 5.0557294 -0.76049864 -3.0298748 -12.825374 -9.317829 -6.713899 7.5837293 5.378971 -6.544614 1.8167894 -1.9952002 8.892941 1.9455535 0.5105535 0.91054875 10.71099 -3.2300863 3.7635438 -6.1272535 3.6164608 -2.9153154 1.7613518 4.6272106	Alvocidib(1+) is an ammonium ion resulting from the protonation of the amino group of alvocidib. It is a conjugate acid of an alvocidib.
19068805	2.1007395 3.5623362 0.812257 -0.3213043 0.37581563 -2.121285 0.10596222 1.7299527 0.24872327 1.8265563 3.6241906 -1.7728286 0.096367806 1.7825539 -0.0378872 -1.4395257 0.76159024 -0.068039834 -3.5383344 2.330405 -2.3387356 -2.1943152 -2.2604754 -0.5859172 -2.7962627 0.10369226 -0.8696829 1.3394978 -1.3663907 -1.8422071 -0.71917784 -0.17847106 -0.15741345 1.7019116 2.9359536 1.1008492 0.5144031 2.034179 -0.17036077 -0.080096975 -1.7144537 0.6871321 -1.0061553 -1.885839 -2.0414407 1.0875484 1.693441 -0.8712531 -0.5505198 -0.69440764 3.4543395 -0.7724887 1.1270365 1.5869315 2.3363385 -1.1688772 -0.22118735 -1.2564082 -2.5506833 -1.282964 0.86342496 -1.8528761 1.3140318 2.9494276 0.58147794 0.8151611 0.53877395 -0.41899204 1.4474249 0.06431902 -0.029475316 0.60848975 -2.9143932 0.84108776 0.07280865 0.57015824 -2.061993 1.1724923 0.17655292 0.31893772 -0.32841766 -1.2668484 -0.6965232 -0.2924025 -1.0932906 -0.0628419 2.395598 1.3149105 2.4618173 -0.46267635 -0.7404428 0.53401136 0.96365947 -0.27460918 -1.3744463 1.1562886 3.4332964 -0.43626004 2.3027506 0.41585863 1.9594116 1.3266928 -1.8647282 -0.3773567 -1.9222635 -0.64211 1.0337051 -0.80704415 1.1493617 2.7863138 -2.3450766 -1.0940212 -1.1965103 0.12967944 2.061118 0.9453601 -0.77060586 -1.2166202 1.4461435 0.36014894 2.8886752 -0.18693852 -4.3301315 0.11333068 1.19036 -2.4633214 2.9118063 2.264023 0.8043603 2.6009073 1.7325429 0.46353948 -2.608824 2.2931075 2.9945698 0.3590169 3.0195417 0.4373419 3.2456315 1.4780656 0.20048074 0.28684646 -1.128885 0.90225506 3.3838797 -2.7199552 -0.1234496 3.8387902 -1.7233487 1.3392599 1.6795971 0.79860985 -3.7197337 -0.5037087 -0.14719868 1.4693358 2.1304054 3.1995564 2.70386 -0.85423076 -1.6491413 0.66355133 -3.4055793 -0.41140646 1.3550092 -1.634326 3.3356435 1.1984458 -3.134056 0.24456891 2.15279 2.89679 1.1634481 -0.28430557 -0.9267373 -1.2233045 4.1565256 1.6541413 1.8476273 -0.6366543 -0.7102699 0.6164984 -1.3973265 -0.5005031 0.95573914 -0.18080063 0.49783298 -0.32036176 0.6125928 -0.3245177 0.80894923 3.087831 0.7726547 -0.5802628 -0.81904674 0.83423907 1.4537224 -0.65773386 -1.9263712 -0.10351431 -2.670565 -1.2304462 1.9234823 2.5275636 1.1362941 1.0962551 0.09717544 0.51567346 1.7797915 2.7910402 -0.46035472 -0.34181532 -0.35228541 -0.15723807 -0.5428769 0.39444125 -0.67464006 1.3774434 3.344215 0.30299336 -1.8158339 -0.96090364 -0.9269769 1.4135743 -1.9495987 -1.6080043 -0.87837243 -0.23280606 -0.21286923 -0.7764389 0.35758865 1.6867211 -0.5346591 -0.15202259 -0.25637448 -0.2602325 2.2483895 -1.4224945 -0.2793119 -0.5714224 0.8287436 0.33896127 0.5678178 -1.040629 1.9209383 -0.5490293 0.11733088 -0.15774146 0.57334286 0.114045136 0.7037631 0.07833903 0.76375324 -0.5870133 0.5613339 0.69120383 -0.48177043 -1.9189669 -0.47012705 -0.11825682 0.33089218 0.31070933 -0.7313037 -0.9211178 2.0428302 -0.77495503 0.7003026 -0.54899466 1.0870193 -0.7255815 0.5345157 0.8313142 2.3473327 -2.1365128 2.3612623 1.8557687 0.42651427 -2.8726387 0.86075294 0.51947385 1.4983319 -2.115076 -2.5465562 0.18749776 1.6349225 -1.4423985 1.2742183 -1.6151454 0.18126468 -0.10305492 1.8322123 -0.27618375 1.0360621 -1.4880903 0.8885892 -1.0608584 -2.1877687 1.7649479 0.8524285 1.8081422	Ethyl hydrogen phosphate(1-) is an organophosphate oxoanion that is the conjugate base of ethyl dihydrogen phosphate arising from deprotonation of one of the OH groups of the phosphate. It has a role as an epitope and a phosphoantigen. It is a conjugate base of an ethyl dihydrogen phosphate. It is a conjugate acid of an ethyl phosphate(2-).
4164	-0.6536301 4.9961786 -2.6235385 -1.6043084 1.8052503 -6.793965 -6.707201 1.9237736 -4.4530735 2.581986 3.6229634 -5.958916 0.9453366 7.2373605 3.3893242 -1.596425 3.319748 1.7599757 -4.984005 3.878796 -3.2991343 -0.6731523 -0.014663085 -5.8604207 0.73747236 -0.13067919 -0.9011906 5.9030633 -2.53024 -5.957082 -2.3610716 -1.7698038 2.715292 2.6954012 -1.0250988 3.2689838 2.0086427 2.8129663 -1.8447778 1.3508645 -2.9875135 1.5881999 4.751074 -2.2167768 -2.8001165 -1.111586 6.6164446 -3.4446268 0.79003644 -1.0615525 3.990326 -0.21550202 3.787409 1.6766225 -3.7363708 -0.45996535 -2.6944127 -4.2062416 -3.7891252 -1.9160185 -0.038719505 -0.44817433 -1.6972167 2.740927 -1.1166967 1.0362062 -1.8311677 0.3688078 -1.6542786 1.3406534 1.074746 2.195485 -0.7646783 -0.529226 -1.396062 -3.072293 -3.7759929 4.9936743 6.015159 5.748758 4.9520984 -3.2414818 0.7428428 2.6554668 -1.3348844 0.11005624 0.79757017 -0.7616029 6.006696 -2.8881707 -1.8121539 -4.5086675 0.5166464 0.9370221 0.015008584 2.92025 -1.5339836 -0.1685764 -6.112982 0.75296175 -1.8482586 -4.7497334 -4.0818896 -0.9956863 1.3616908 1.7516308 0.6236528 -3.6603184 0.22185424 4.121898 -1.4812548 -3.1094453 -6.0733104 -4.9151816 4.259603 -2.5344691 3.2822382 2.6595984 -0.42171174 5.638851 2.0160036 -2.4553967 -3.4560397 0.5701947 7.208218 -6.9459844 5.1014757 5.2705007 1.5961092 2.179134 4.1341324 -1.6008079 -6.768662 2.0908825 5.0601892 2.9490209 -1.469129 -3.6861565 1.7349689 2.9789982 -3.057804 1.8568697 2.2419438 2.2208998 10.174318 -4.983454 -2.6611037 2.923194 -4.963886 2.5574133 8.349891 -6.949999 -8.96825 0.4398358 -2.9991052 -1.4528296 1.7542596 1.5697421 2.9305282 -5.616195 -1.1208167 -0.1386069 -6.442442 -2.7946172 2.468764 -2.8985121 9.749277 3.9207807 -1.8646874 -2.1885126 -0.58142334 0.029064372 7.335694 0.8439887 3.7683542 -3.260621 5.0314903 1.316441 -6.142462 1.2796732 7.7583704 -0.3540762 -4.561024 -3.7523756 4.6187835 -0.56851107 -7.3902917 4.5347795 -2.9806752 0.4229816 10.0682535 -1.9474751 0.48021448 -1.8558913 -3.5925963 -0.7498545 2.5058594 0.279158 -0.28474954 0.0034025386 2.4641745 -7.8890443 0.37720373 -0.17682599 1.1519015 1.0529864 1.356203 -3.8735847 4.3342814 1.8984079 0.14174648 6.2669616 2.6941805 2.5401988 5.165333 1.6159512 -2.8909154 1.0072613 -1.8099365 -3.3005784 3.938252 -7.459638 -5.7836657 -3.9788423 -7.338757 0.34313923 4.546135 -3.1282527 0.68340635 -2.9894147 4.294967 7.7906647 2.3255339 -2.0496068 -1.9287965 -0.017698383 -2.2670794 0.53739715 -1.161487 -0.18388101 1.1852355 -6.416313 -4.565723 1.636612 -1.6965883 -2.4066215 3.9816499 0.9091259 -4.954565 1.8254956 3.8063307 8.4946785 2.784584 -2.1126897 -4.2544093 -0.5763341 4.731019 -1.4596289 -1.2844472 -8.476485 1.2275999 -3.9157345 -5.7943463 1.806423 -6.138036 -1.0317361 -1.2962395 0.47146705 1.318612 3.3215292 0.75863326 -2.2894835 1.9558189 9.430557 8.790855 -3.6530616 1.0697113 5.127721 -3.5083184 -2.8073192 -7.746667 -3.8283348 -4.147508 5.2329383 2.8139179 -1.8927467 4.391126 -0.06287157 3.9287305 -0.5150482 3.2823832 1.1278054 6.5110235 -3.3446794 2.6771996 -3.690514 1.2956537 2.795166 2.620717 2.8194964	Metiazinic acid is phenothiazine substituted at nitrogen by a methyl group and at C-2 by a carboxymethyl group. It has a role as a non-steroidal anti-inflammatory drug and a drug allergen. It derives from a 10H-phenothiazine.
5941884	-0.073022366 11.12651 -8.897698 -4.9634295 -8.179048 0.13880159 -5.573434 5.801031 -0.55606705 -2.3159752 2.6172235 -13.634087 11.089304 26.498262 1.5947509 -9.937068 11.328933 4.320453 -18.684664 4.05567 -3.0741096 -6.6787663 -0.15726528 -14.941021 -4.985528 -0.33578894 2.5299459 13.663076 -10.222911 -8.318381 -5.0097814 -1.0685651 5.7585626 11.902847 7.5190415 14.104929 0.4507085 7.8883834 -1.3505062 1.7525373 5.093605 -5.151125 -1.1724907 -16.77272 -8.898318 -0.26093948 4.504215 -0.21688351 4.492454 3.049892 9.582709 -2.4608378 5.567041 16.8369 -1.4363567 -4.569515 -0.58026755 -12.833582 -3.8081477 -0.9685111 -2.832802 -3.6498733 -3.882968 11.209242 -2.0461297 3.2039654 -0.8414405 11.103405 1.7506237 -3.5248387 9.256363 3.8669667 -12.865489 -10.200453 -3.332716 -5.0001144 -10.277758 14.64085 18.138477 17.049934 3.5036333 -9.673278 6.8219104 11.640296 -1.4542093 1.5524215 2.732819 -0.042772003 11.002958 -10.796161 -8.83381 4.6380043 8.398942 -2.2030056 -4.6385717 10.078612 3.0739613 2.6095524 -3.7467825 2.903629 1.5078925 -15.628766 -17.131145 -6.5637555 2.2566628 2.7112203 8.422434 -4.8339376 1.5539123 2.3705094 -3.40027 -1.8325073 -17.210676 -10.181996 3.1617823 -3.4958901 5.526007 -2.5879064 3.8043363 16.242138 11.445328 -1.9859614 -12.941062 -6.17809 11.654753 -18.4836 16.854658 0.08781202 3.0425386 11.104812 16.31099 -9.61821 -15.851464 -0.84111214 22.50751 2.3888981 3.631113 0.63650435 20.135052 18.779663 -8.23365 -4.6702952 -5.2161465 10.680035 13.228364 -11.722746 -4.8861175 7.332816 -10.888934 2.1909654 4.0064125 -2.139253 -39.11813 2.695164 -2.3644948 -8.007544 12.059979 10.602931 8.04036 -14.848463 -7.346413 10.501271 -9.221849 -8.0089035 11.194465 -5.403469 9.326991 12.557479 -1.3478065 0.558857 -4.121196 5.6669126 7.9339128 -3.1459417 -0.4322665 -3.0286865 11.819843 6.5738053 1.2046587 4.928775 7.7245603 -5.1208262 -8.000825 -8.272527 8.919721 -11.739743 -16.893215 12.1941805 6.4059076 1.8729032 15.31267 14.345783 -1.1613677 -5.166772 -5.7032 0.8296345 5.535254 -6.2241883 2.2108734 -1.6665773 -3.4878013 -10.967569 4.4565578 6.435311 -5.6871047 2.2763722 2.805831 -10.784456 11.16014 1.6767449 2.3037755 17.576881 11.762582 -1.7498304 13.99101 -4.526662 1.5975449 3.5110526 3.9305665 -0.9402038 -0.8608804 -9.529576 -11.049741 3.3767953 -21.439354 -4.114887 10.697421 -10.601465 1.9769431 -10.898025 2.7092946 9.538201 4.619806 -13.223725 2.8771658 -3.2964363 7.5517597 -1.9751387 4.816951 -0.84145206 5.161692 -10.161784 -7.5906568 -4.3998346 -0.7512176 -5.7414737 7.8082194 3.1250408 -1.7887206 4.341631 11.467188 4.86904 -0.94927156 1.9730495 -2.9109097 -1.3333802 14.4037075 -9.43288 -2.0398147 -15.039195 3.3164022 -12.381267 -13.393705 3.73096 -13.249779 9.983735 5.27986 -1.1238542 2.4258637 2.952772 -0.34243464 0.26225635 8.663903 13.581921 0.68959117 -3.8021996 4.5416017 12.232061 2.6294475 -10.749409 -18.649483 -4.313368 -10.041548 5.0293 9.481459 -4.813729 0.52910084 2.2794554 14.2443695 -3.724278 2.5888066 3.8180044 13.6893425 -4.914763 3.1428335 -6.6557283 6.3726187 2.1598618 1.7632121 6.8919253	Mesobilirubin IXalpha is a biladiene that is a homologue of bilirubin IXalpha (vinyl groups reduced to ethyl), a natural product of heme catabolism and the primary pigment of bile acid.
5280492	5.361217 10.2716465 0.4633059 -6.745189 -2.2353764 -7.12206 -6.4387183 4.1359105 -9.247898 6.423357 9.699429 -7.6721187 4.244016 3.5426002 2.130451 -4.9533553 5.244423 4.28916 -14.446665 4.5319076 -3.9849105 -5.700057 -1.2236611 -9.87637 -6.620677 4.921111 6.140112 11.478062 -6.345289 -7.2270756 -0.69165695 -3.686264 -3.5801532 6.0378637 12.840579 8.062735 -0.063317925 6.150664 -0.9790745 4.7994633 1.0101131 -5.41212 -0.27454287 0.22903582 -8.3754635 3.9137077 -1.1272185 1.7472531 -2.540004 2.4736495 6.898644 5.812108 4.6946774 5.5193615 0.6157583 -4.1364903 -1.8367201 1.429979 2.3226328 -5.5163193 0.8078079 -8.858896 0.38943815 9.673657 2.3274724 0.75140697 3.109964 -0.58042127 4.2039313 -7.549802 6.2240267 -0.0973749 -6.6530924 1.4671543 -2.25143 2.4017427 -5.625758 7.24689 3.314228 4.1701965 -5.020275 0.5118156 2.3766391 9.889214 1.4281282 -3.203158 -2.5773704 -0.8742728 10.621363 -5.0203567 3.4756489 2.3891706 6.6003966 -1.5878866 -0.68737173 2.6748924 -1.577353 -0.12751633 -0.9213434 3.0037174 5.030681 0.4278435 -6.451475 -3.501041 -4.4524283 5.8363895 -3.7984455 3.416945 3.1237476 5.602714 -5.61826 -0.673552 -10.719879 -5.1095767 -1.0980455 -0.44387716 -7.037181 7.6584253 5.381372 10.183544 11.05039 0.77426493 1.7388195 2.203965 6.74979 -14.869342 8.663115 11.241804 -5.10949 6.249447 9.668283 -3.8150463 -4.4454975 2.0612288 7.8407135 -6.767384 1.4381598 0.5870774 12.917519 2.2178416 -2.3808908 1.0682192 3.0180774 6.1054473 8.676796 -14.607187 -4.2875857 7.038346 -6.374308 -1.2424326 -1.7342815 -2.9470265 -10.018307 4.468499 0.36207902 -1.4324384 0.08183873 9.45396 12.805656 -1.6756499 -10.105728 7.342514 0.54215443 -5.390017 7.9933157 0.43228403 4.860869 8.716906 -2.468464 4.688839 -1.3220515 10.801124 -1.32428 2.3113132 -3.751755 3.306206 12.715587 4.5492268 -6.3280416 -7.201968 2.721645 1.130497 -9.333446 -0.3890053 6.4556766 4.3899117 -5.3223014 -2.3238068 3.9371777 6.89556 3.7724388 11.451663 1.196862 -4.2727494 4.4282527 5.906444 6.932513 2.7902098 6.1979694 1.452278 1.4879375 2.218284 0.9697628 -0.5181049 2.6700177 -4.245204 1.2994174 -5.6346927 5.413131 -2.147151 -0.18265644 3.0837564 6.6835423 -7.3724 4.1664 -3.3110666 -0.48566628 -5.9729524 6.342685 -3.913066 -2.536399 7.823303 -4.051416 4.6029096 -13.995105 3.685312 -7.783968 1.3469882 -3.5934227 6.7729554 3.3100164 2.2379093 0.67429423 -3.9167774 3.8227956 -3.677741 5.4743133 -3.923596 -6.7587757 -8.639735 -4.3417354 -2.0797453 1.9974818 -5.0344787 2.381058 5.4638195 -3.9398937 -1.1262074 -5.0534697 7.9709735 7.665468 2.051494 0.17081745 3.3953722 1.9440169 -6.1900277 9.650252 -1.284818 -8.240823 -4.3555565 5.059869 -5.887204 -3.7652621 -4.1209826 2.2788382 4.5664325 9.398338 -3.0059862 7.6570725 -2.6415431 -3.2740452 -2.5957892 -0.31630236 1.4303985 1.1163594 10.822378 -1.0617334 2.39401 5.99257 -4.308082 -8.134467 5.975794 -3.0540226 3.1434438 7.8677588 4.8804917 -0.0756703 -1.222516 8.079847 6.78833 6.2025986 1.9391704 4.879707 -2.3835702 0.5383984 -2.6058269 0.8692415 2.3618476 3.8042789 2.278365	Leukotriene B4 is a leukotriene composed of (6Z,8E,10E,14Z)-icosatetraenoic acid having (5S)- and (12R)-hydroxy substituents. It has a role as a human metabolite and a mouse metabolite. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a leukotriene B4(1-).
76508	0.92762506 2.4025893 0.38563478 -2.1698976 1.1840792 -3.3669126 -2.126766 0.5354086 -2.1380537 2.1006572 2.957372 -4.165078 1.2115477 0.5141623 -0.73410815 -1.1332557 0.09444991 -1.1566614 -5.0383334 2.5250602 -2.6787484 -1.825682 -1.7619106 -3.9550738 -1.8885841 1.6348715 -0.03646502 3.555269 -2.445389 -4.0135326 -0.11935264 -1.4225309 -0.8453163 3.8423293 3.416816 0.79463625 -3.0943484 3.5086682 1.2430825 2.7268906 -0.13779251 -0.2283677 -0.17422324 0.23089266 -3.4404733 -1.0851738 -0.2178722 0.52381736 -0.49687982 2.247167 2.5276778 -0.41192636 0.47873873 1.9505218 2.6103666 -1.5566351 1.4190694 -0.6463048 -0.9256259 -1.1948756 -2.448827 -3.9373655 2.2220762 6.439745 -1.2939074 1.661418 0.31443375 0.92158854 -0.75155824 1.5092446 -0.3596882 0.7576823 -3.3830245 0.66263545 -1.6148204 0.14263774 -2.294236 1.0200765 -0.49690807 1.6710616 -3.8577495 0.6973754 -0.54816675 3.148443 1.1730322 -1.5096787 0.0016376972 1.5018724 3.3631134 -0.70686996 -0.9983059 2.25523 0.182166 2.1364877 -0.33295777 0.1477555 0.5285307 -0.82123756 1.3997436 1.4556949 0.90900934 2.0743647 0.26913902 0.06122431 -2.2479076 -0.39292136 1.0029812 -0.20097755 -1.3883362 3.5552528 -1.1247704 -1.2399497 -4.205192 0.0750474 -0.6710089 -1.0154614 0.73288673 1.4743403 2.698088 1.8551466 1.1336783 1.3895906 -1.987656 -0.7741593 1.154104 -3.2210925 4.680474 2.609935 0.5070846 1.151303 4.4877305 0.068445124 -2.3025076 4.300888 1.6532023 0.26255596 -0.8176927 1.7691703 4.6068616 1.1102294 -1.0039996 0.34971672 -0.3612869 2.3191476 5.014837 -4.0332913 -1.3786118 3.4462667 -2.750769 1.5912197 0.0357731 0.7520331 -2.791394 1.7493544 -0.96999425 0.32087204 1.1051867 3.4542298 4.1719685 -1.9769435 -4.956169 0.764091 -1.6495123 -3.0730355 1.0594419 -1.9187564 4.452105 4.111559 -3.1094651 1.3344973 0.30623853 2.9295602 -0.40899444 1.6485081 -0.16377388 -1.7271079 6.379731 3.2899313 -3.804163 -5.417326 2.28813 -0.21806657 -1.9231317 -0.04862038 3.1525655 1.8670568 -2.4965189 -0.9366513 1.8833778 2.2332551 2.3841999 3.6474676 0.2848089 -2.5730896 -0.65489537 0.29290396 0.16142184 0.7846861 1.774026 -0.5748891 -2.654752 -1.9264421 0.57721573 2.1512504 -0.79604304 -0.76843727 1.3031095 0.6807561 2.0391273 1.3820233 -1.3485332 -0.24942833 0.97268206 -1.1312087 1.3224893 2.5981076 -2.621187 -0.032028645 2.8473003 0.4594541 -1.1984861 1.8201959 -1.970892 1.8387944 -7.6239414 0.9848644 -2.004938 0.25783077 -2.3253682 1.9225916 1.8308688 2.5954618 -2.514876 -3.2211277 0.8512442 2.0366466 3.1450148 -0.6037373 0.06849553 -0.62666184 1.3353289 1.0828954 2.4624171 -0.93846965 -0.053185813 -1.6848586 1.5487521 -1.8480263 -2.038439 0.7504736 1.9796671 0.42028806 -0.2757439 -0.07293177 -0.2988532 0.069274545 2.3985171 -3.6683521 -0.20579185 0.18582365 1.1936697 -1.4747549 -3.1386812 -2.7847185 2.9339767 0.92485464 2.3336856 0.50659823 3.834313 -0.38282174 -0.9815234 -1.7566018 3.2748284 2.3522756 3.3067636 -0.26236784 -0.10150176 -1.0468168 1.1457956 -2.3786397 -2.3007407 -1.8176754 -1.7635107 2.039633 3.4125748 0.98012006 1.7566528 -0.7244448 1.671588 0.52750856 5.1998644 1.3037258 2.6438572 -1.7639815 0.5010505 -3.864296 0.18862952 1.0813007 0.85673094 1.3339721	Ethyl L-methioninate is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of L-methionine with ethanol. It has a role as a potassium channel blocker. It is an alpha-amino acid ester and a L-methionine derivative.
86289263	7.537639 21.878504 5.1373806 -9.326763 7.8266745 -26.193695 -4.5476875 17.192333 2.5394642 14.66718 18.665747 -17.16662 0.9639168 7.5329413 5.505308 -9.771405 7.5011067 2.1648715 -36.970737 14.057483 -20.816721 -18.417488 -18.073002 -22.310984 -17.633759 10.221937 4.882465 22.062572 -10.066414 -16.147312 0.5164548 -1.5858393 3.1572845 18.243883 23.309341 10.520355 2.1021907 24.35008 -0.16097134 5.9020166 -12.310301 -3.6040885 -5.799087 -8.886841 -22.727993 0.29385993 5.774846 1.3269134 -2.4433067 12.129516 23.041737 1.4134113 14.116718 13.41122 19.388346 -8.820092 2.5923638 -0.91919005 -7.2491693 -14.741857 3.3537319 -16.221605 11.436447 22.588917 -1.9284129 -0.31722566 4.867941 1.2545595 7.235663 1.5734236 0.99226576 5.856376 -23.082129 11.846479 -1.632707 3.5833313 -18.62295 12.608435 6.6827335 7.066178 -11.544767 -9.449629 -0.22587603 13.203976 2.7375898 -2.8085206 12.446814 6.784784 21.606668 -13.853835 -2.8902793 1.3565948 10.715534 2.8740637 -5.912407 -1.9800444 14.715426 -3.0183601 8.437492 7.014182 12.751169 11.042574 -13.97343 -1.6501431 -4.650458 1.0710212 2.9671774 0.58747 9.164069 25.54299 -19.621841 -1.1856475 -16.14814 -4.6438117 14.221151 -3.506923 -4.8782887 4.9045563 16.276823 18.217335 22.938532 0.28339076 -26.392426 -0.62794083 13.574614 -29.032787 31.445011 19.731728 -4.191408 23.808622 17.856518 -3.302516 -19.807505 21.293327 29.816654 -1.358093 10.484586 1.3518449 32.503967 16.922394 -4.124091 -4.3641706 5.091335 18.265757 31.521135 -29.950825 -10.03155 31.18246 -27.576143 4.038955 16.799658 -0.042668507 -26.208708 5.8198 -10.16952 7.2171865 20.966093 25.107103 30.671532 -12.860444 -18.43933 2.7060282 -24.313644 -12.800197 12.958 -9.938068 32.017952 16.936823 -17.362877 0.9370895 8.339965 16.28581 11.142232 -5.3939047 0.021351743 -6.2537565 30.251265 10.821513 -7.8560452 -9.21953 1.875648 -2.1216555 -8.884195 -1.3705506 18.907383 3.9247122 -3.0318773 -4.710277 4.648768 2.2338486 16.039495 17.008354 2.4921582 -5.243925 -4.0774946 9.373144 4.1020427 -1.0993276 0.53846705 -0.6799251 -10.22647 -10.328396 13.723226 16.810259 3.1991796 -0.9186454 2.920977 -4.357956 11.934333 12.338582 1.6385875 4.796512 3.9980397 -1.4092073 2.1058006 10.962956 -8.48169 6.9586806 16.000322 -3.337103 -5.4526634 -4.9265146 -10.998601 10.598805 -24.575882 -7.983542 -8.73476 1.2289418 -0.9917217 1.8175664 -0.30231595 13.441329 -9.144314 -7.3094225 -1.0972459 1.764331 22.41537 -4.3569784 -6.132892 -5.2143164 4.742352 -1.6183144 0.2799266 -6.281135 12.712026 0.5468542 2.329398 -10.118529 -5.846753 3.5246334 16.808537 7.1842394 4.593838 2.0919905 -1.7058383 6.1995063 7.769242 -24.02826 -8.904855 -5.276261 -2.6225817 -11.728494 -5.946866 -4.687042 8.520603 -3.561204 10.390233 -0.49165618 12.459004 -7.7789645 -2.757941 3.14508 13.089075 -1.2593217 20.424183 11.649411 -5.3307114 -14.011749 4.1151137 -0.12709181 -1.5133373 -5.79402 -9.796348 -0.07143899 15.673108 -7.075195 1.0111318 -7.135062 11.943217 -1.5329694 17.138515 -3.1703792 16.874395 -5.566764 4.274092 -19.618443 0.5199541 8.260673 8.141507 9.345092	Trans-2-pentadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-pentadecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-pentadecenoyl-CoA(4-).
57339264	-0.43154347 3.560995 -0.20575616 -0.31831732 -0.6502031 -6.1270757 -0.4874086 -0.45252752 2.9832177 1.9516883 0.24028514 -1.5871718 -3.287426 3.9230528 0.794742 0.7338074 2.843258 -1.338485 -7.168059 3.6505177 -3.1289096 -5.6183944 -3.0384989 -1.3129426 -2.4688716 1.5874826 0.74475527 3.0675106 1.1340988 -1.2415586 0.625774 -1.1159867 1.6898966 3.9045813 6.321036 0.3353986 -1.269505 2.1575735 -0.66035175 -0.29570132 -3.595227 -0.519852 0.6988158 0.36838543 -1.1399866 0.047699936 1.1816535 1.1140457 -1.0153811 6.2684226 3.4856277 -1.503514 3.9645991 -0.10410194 3.638387 0.9517901 -1.7215176 2.0099604 -1.658073 -0.13375622 1.7212557 -2.1937706 -0.7049366 2.0821588 -2.3063128 -0.6991592 0.77857906 3.3398676 -0.95071054 -2.7286806 0.08486053 2.217998 -2.1818135 -0.107446074 0.9914027 -2.3920374 -4.968159 4.2339563 0.95058775 1.5481616 -2.6172042 -3.3625853 -0.70363206 1.4373317 0.9115668 -1.6548692 2.9251163 -0.6093097 3.01431 -1.9147515 0.63159114 -0.19707835 -0.720329 0.78928685 -2.0598059 -0.18059963 1.3125091 1.533688 -0.7616659 -2.6689556 2.204561 -1.4372636 -5.110763 -0.7210307 5.6276393 0.3083703 -0.810822 0.4086187 -0.24686348 1.0152141 -3.4949493 -0.068137586 1.9191682 0.019444307 5.896723 -3.7821858 -0.3534146 0.9009769 4.1292734 2.3095324 3.6927774 0.14985329 -4.5663013 -2.1341555 2.3424788 -5.3507667 5.574205 2.8062558 -4.430652 2.2333431 0.88366425 2.5555282 -3.9055676 3.1181288 7.4602776 1.9486916 3.5581706 -0.9981979 4.149618 5.2198443 -1.2380817 -0.28872988 0.83851576 1.8663231 5.387971 -0.4756357 -2.1470947 4.4192805 -3.6793418 0.65389955 3.531302 1.26952 -4.7862434 0.20229875 -0.12437041 0.75105757 6.782943 1.2311959 4.1102195 -2.3498273 -5.187096 1.4690745 -2.61564 -0.35176855 0.39472646 -2.4165196 7.9882674 1.7008185 -4.1672177 -0.7186175 1.3323205 3.7624767 2.4169652 -1.1630535 -0.2007876 -0.1133215 2.3319073 3.4818723 0.19731113 1.1422912 -2.4370613 0.356206 -3.824417 -0.1518518 0.3773352 -2.7849712 0.95682776 -2.1235883 1.7223846 0.3128953 1.9446652 3.0772984 1.3637508 1.6664032 -1.5244209 2.9475605 1.4279904 0.09901388 0.5019592 1.3246679 0.19082707 -1.529608 2.287595 3.428172 1.9341959 1.5089387 -0.00430429 0.095054924 0.8379294 2.7479665 1.4962587 0.25715274 -1.5388318 -1.0278616 -1.3355529 1.9340996 -0.5219222 -0.12394616 0.4858877 -2.5762172 0.010443702 -1.3700768 0.13865557 3.1460195 -0.44080243 -4.1448193 -3.258233 -0.30714434 -0.28696087 -0.18827572 0.585711 0.30855635 1.641712 2.0389256 -0.9244526 -0.26308584 2.8919582 -0.08824997 -2.1255786 -1.3378708 -1.7788314 -1.9756422 -2.3954065 -0.14668879 2.1140943 -0.12756354 -0.8702993 -0.4643708 -1.0075037 -1.7676927 1.9501072 1.0235621 -2.3060045 3.230335 2.4629917 2.483488 1.4747989 -5.596829 -0.46146363 2.291867 -2.2212102 -1.0065587 -0.24443111 -0.37811783 -0.6480946 -1.1182442 2.7478278 0.7103148 2.7765214 0.66273314 0.3766931 0.17199025 -0.7074461 1.2307341 4.271673 2.9225533 0.48725992 -2.1955814 1.1360519 0.5290412 -1.4549847 -1.7661572 -0.32466418 0.9633473 3.3371286 -4.08534 -2.7474484 -1.5455701 4.271626 2.3888516 -0.1746642 -2.981673 6.1507325 -0.8228859 -0.33133665 -5.7465873 0.9276607 -2.5820093 2.6458294 1.4971573	3-ammonio-2,3-dideoxy-scyllo-inosose(1+) is an organic cation obtained by protonation of the amino group of 3-amino-2,3-dideoxy-scyllo-inosose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3-amino-2,3-dideoxy-scyllo-inosose.
10141	-1.1432158 3.9154227 -3.8729172 -1.175725 -0.7384028 -5.124749 -4.00226 1.0871894 -0.65282786 2.3159652 4.108097 -4.79934 1.197446 8.329343 4.340109 -0.96353793 3.2097864 1.7095386 -8.16889 2.5586984 -2.1930254 -5.131963 0.13541321 -2.1108484 2.0083575 -1.3001032 -0.40060526 5.881611 -0.6999866 -2.8171613 -1.2548865 -1.3756896 2.0887027 2.9063578 0.9582642 3.0244992 -0.16280188 1.4135381 0.83839154 -1.7833741 0.062148083 0.65134096 1.7916471 -5.1081038 -0.04132919 -1.5544537 4.5711765 -2.098709 -0.26079097 4.2102904 5.02287 0.77477086 2.9747338 3.0811563 -2.235263 1.4270887 -3.136098 -3.867302 -1.8500761 -1.4272974 0.16271955 -0.79546034 -1.9798717 -0.84297985 -1.3692106 -0.0047970265 1.4488747 3.4402192 -2.2753065 3.0876594 2.5922713 0.14589204 -0.33673292 0.23442143 -0.57751393 -3.8851066 -2.874099 5.748245 4.8370776 5.5734587 0.7003617 -3.5272446 0.31251937 0.34232712 0.5124506 -1.7916651 0.38286746 -2.6921449 5.4407926 -2.6919556 -0.1387221 -2.5661356 0.003121607 -0.13175239 0.69323564 2.6241922 0.32403186 0.36388713 -4.9254503 -0.9554335 -1.545521 -4.833664 -5.756083 -2.0723982 4.669825 -0.41794702 -0.62327814 -2.4171004 0.0032730922 -0.983773 -3.4932716 -3.4029589 -2.0621278 -0.36530653 4.226007 -1.0625014 1.6352696 -1.923202 1.5090814 3.3223436 2.5469484 -0.68089557 -4.7029214 -1.9098148 5.0010457 -3.4344385 3.1476579 3.1352308 -2.355455 1.8584812 3.2733893 1.4358424 -4.506863 -1.8496882 5.9963713 4.0824203 -0.13748011 -0.8957708 1.4630218 5.26832 -1.7340207 -1.3403385 -1.3667822 3.3005767 5.523542 -2.2273018 -2.1190977 -0.7760824 -3.2279358 -0.017458111 5.7976375 -3.9394474 -9.93865 1.8811252 -3.0933 0.26519024 4.222106 0.34088743 -2.1150513 -3.5942817 -0.35114816 1.678082 -1.5672075 -2.387782 5.3229036 -3.2213638 6.555114 2.080798 -2.928343 -3.5210655 -1.0994098 1.1936783 3.8854818 -1.6366335 1.6238188 -1.5578043 1.9327521 -1.0357379 -1.9304634 3.3486226 3.5757856 -0.19044438 -5.825565 -3.1787298 1.4447432 -1.9182159 -5.5727673 4.131008 -0.33291626 1.106466 2.434162 0.8384007 1.3275313 0.06436388 -5.0478215 0.06766713 4.4842677 -0.5798928 -0.81196123 -0.8073193 -0.2925557 -7.720069 0.55023617 1.7455727 -0.25752473 1.663941 0.15233219 -2.8643136 3.658444 0.5637369 -0.5640736 6.572971 0.9765045 -0.22527558 2.472822 -0.93734705 -1.7332324 2.1600451 -0.47422802 -2.9444237 1.7067239 -5.5602427 -2.1859136 0.00292119 -3.9892697 -1.9019374 4.3292108 -2.0590098 1.3779199 -4.0377574 2.9768522 6.189011 2.8491185 -2.8731947 -1.9792457 -0.056190636 -0.61617327 -1.0084531 0.6088912 -4.456688 -1.653708 -3.6292346 -4.258632 -0.1782153 -0.27584743 -2.4025128 1.9684614 0.015623748 -1.8141327 -0.30311424 2.1028807 4.3495893 0.5613045 0.9396413 -1.3884888 -1.0588294 2.7176478 -2.9188778 0.63881034 -3.1685917 -0.29172912 -4.2019887 -4.3735876 2.9415357 -4.240289 -0.06802227 1.2428247 -0.5740973 0.19024378 3.0138202 2.5914443 -0.30135623 -1.1128445 5.844701 5.2938223 -0.7584512 3.5991635 3.2120368 2.37266 -1.6661761 -6.350199 -4.6786795 -2.4791887 4.71789 4.8025956 -3.2211318 0.9775659 1.1403139 4.5887637 1.3218024 -1.4024355 1.6727538 4.7927732 -0.45776886 1.2842869 -1.9010117 4.673228 -1.6356506 0.5135256 4.127437	Naphthazarin is a naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups. It has a role as a plant metabolite, an antibacterial agent, an acaricide, an antineoplastic agent and an apoptosis inducer.
10234210	-2.0286243 9.055513 -1.4687351 -18.458998 -2.8828843 -18.448555 -5.9924316 8.238704 -8.055926 1.3605537 11.993628 -18.558819 2.3409636 6.6145205 2.0160842 -9.430754 3.0747094 -3.3235118 -19.345102 8.740565 -17.478556 -12.150919 -3.5436919 -15.180641 -3.786426 0.40477902 7.961483 14.885537 -9.270937 -14.756969 0.926992 -9.326112 1.0693015 13.3136835 5.2468204 12.039721 1.0268617 8.089396 -2.1239805 13.650911 -3.1127684 0.93646073 -1.3734665 -9.539972 -15.66833 -4.6452847 9.783622 1.1659201 -2.0098615 16.047926 15.847501 4.9118423 3.8832335 11.804361 5.290246 -1.4624456 5.065163 -2.771673 -4.533066 -4.582064 -2.811114 -8.429461 9.794682 7.4403033 -10.513756 7.472277 10.717579 7.7595387 0.3615049 1.7434019 1.3150034 11.891164 -14.393266 -0.41469517 -9.19649 -3.605021 -13.474167 5.5673437 10.015956 18.189692 -9.810252 -8.042514 -4.528558 9.992391 7.9273663 -7.019501 0.3306887 5.131018 17.881289 -4.491172 -4.534702 -5.3592057 -3.491921 7.3733635 0.21331698 6.567725 2.4542716 3.0143871 -14.576805 5.3506503 0.092540085 -4.1780767 -11.364034 -7.5729527 4.7648187 -4.67156 -7.0638084 -5.4762564 -0.18930852 10.858861 -14.940598 -12.057514 -13.981827 1.5041567 6.214009 -5.702654 6.8490205 9.40442 3.1555188 15.719607 7.3995256 -1.2700528 -9.473159 -2.312686 14.558137 -19.019108 20.29415 22.324057 -1.8315753 5.4169617 22.47695 1.2310716 -18.065546 11.042594 14.284425 -0.9749285 -7.6053386 -5.0130906 20.673695 6.2114673 -5.702954 -7.809969 -1.1706593 13.3571825 21.193384 -24.289528 -3.3588839 6.9445148 -16.211203 -2.2177408 9.158303 -7.5810394 -21.483616 9.264065 -3.3147905 -4.8038893 9.730885 6.6003256 10.844335 -14.260925 -14.314318 0.30988446 -8.936674 -15.43224 10.054587 -11.906679 23.607225 9.915391 -10.388874 -3.969357 -5.536846 11.75681 8.319505 2.2815318 -0.8452876 -10.663943 20.894215 16.258419 -22.526709 -18.882746 16.967157 -2.9572918 -11.803317 7.4790416 11.922861 5.503586 -11.9856 9.148285 2.9848638 13.313084 17.571232 8.75216 2.7018774 -10.234323 -6.6207147 -4.15067 8.699665 5.9228077 1.3481505 -3.6118808 -5.081539 -13.172017 3.6187625 11.949712 -4.329929 -2.5415056 8.7431135 2.3471966 13.26165 7.8733993 1.7405877 4.682392 1.4845316 -0.5616942 6.238998 7.902768 -13.556964 3.9641223 3.3420775 -1.6570133 2.1670542 -3.980215 -15.256118 0.083838105 -20.112583 3.1063225 5.856753 3.4254804 -10.190506 3.7856145 4.643183 14.058028 -10.0401125 -9.813529 3.011715 2.873436 4.72704 1.4234227 -2.0053217 -0.2634676 4.943146 -0.436877 -3.005395 -3.4481344 5.411875 -7.003451 2.0901577 -0.8304876 -13.13882 4.817863 12.658604 11.346293 2.8638587 4.796261 -10.695477 -1.7523534 15.041594 -2.7107005 3.7489855 -8.029921 3.957954 -11.060389 -8.624708 7.661455 -5.552709 3.7646155 1.9394398 5.7646585 9.258794 -1.6169312 1.8571749 -5.0229626 2.1245286 15.062918 20.82723 -7.9913397 3.5437772 10.510266 -2.9118478 -2.4585164 -18.909601 -2.6454787 -5.3231297 14.577434 15.647475 -1.1880221 2.1563323 2.6978607 12.91625 -1.2933064 17.808867 0.46618235 15.566644 -12.459234 -3.9206414 -15.459386 1.6484345 0.009689115 5.384331 7.2665877	Succinyl-Leu-Leu-Val-Tyr-7-amino-4-methylcoumarin is a tetrapeptide compound with a succinyl group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It has a role as a fluorochrome. It is a tetrapeptide and a member of 7-aminocoumarins.
25253315	-1.2975969 4.567347 0.26130652 -8.3062 -3.0779977 -9.28874 -0.23229879 1.9430177 -3.0954154 -0.2719313 4.286021 -8.315524 -0.6771513 -1.7192446 -2.332338 -2.9985716 -2.1158707 -2.804607 -9.163553 4.4437294 -8.169215 -6.018257 -2.8683417 -5.7098856 -4.346582 0.6158406 4.054092 3.368474 -3.0786223 -5.8389354 2.5617442 -4.3121347 -1.2588098 6.1356816 4.8477116 5.1984243 -1.9224553 3.3279374 -1.0241703 7.7381806 -1.7001287 -0.4122414 -3.3063629 -1.8450189 -8.379525 -0.6003114 0.7221175 3.149242 -2.1867661 7.3119516 6.1679335 2.622763 0.03271833 3.8786774 4.271619 0.079351194 5.3717256 2.8809793 -0.8660034 -4.0432067 -0.97259665 -6.0775857 7.892485 6.2536707 -6.1240587 3.9502947 7.1158657 4.231843 -1.2131808 0.87272453 -0.1217221 6.858249 -7.3984814 -1.6637046 -3.9510567 -0.587551 -5.0352516 0.47422487 1.4372641 7.294981 -7.6820526 -2.3194513 -2.8941143 6.0014796 5.44584 -4.607191 0.58211136 4.294479 7.661815 -0.11988647 -2.0906894 -1.5040886 -2.1015184 3.846682 -0.70470107 4.333938 0.660619 1.5447037 -4.9752216 2.6280525 3.4058042 0.9036424 -3.5066073 -3.7975147 0.8700973 -4.250803 -4.7680826 2.488979 -1.9646599 3.902716 -4.8194914 -6.335378 -5.9751573 0.8623226 1.7808459 -1.8973461 0.67676103 6.0434246 2.5153625 5.69694 1.9272466 0.71431786 -5.376217 0.25552517 3.0672672 -6.5225024 9.765537 9.841067 -1.8275067 0.7910878 9.6555605 1.423428 -6.645749 5.8553653 6.660474 -2.3789659 -2.9201472 -0.08825821 12.322466 -0.3002475 -2.6583233 -2.7907982 0.2563465 5.1895943 8.815377 -10.9241705 -2.3595865 4.7013083 -5.2854066 -0.78603935 1.1050854 -1.3655357 -6.746569 4.7379203 0.52283204 -0.9892476 5.436445 4.1973195 6.2947187 -3.9866018 -6.7120614 0.1927844 -2.7492115 -6.1883583 1.7416146 -5.564061 11.244525 2.8243597 -3.3240376 0.29200456 -2.9099445 6.9593177 2.2876961 0.9736348 -2.7085977 -3.3118258 11.295295 10.340487 -10.014251 -12.266696 3.9941397 -2.0007133 -5.2449536 4.0338855 5.747139 2.9941661 -1.6908966 1.9055097 4.289918 6.2228513 6.2265553 6.525099 2.6424868 -5.4430246 -0.3609398 0.29349658 4.043853 3.198963 1.683103 -1.4237316 -2.626548 -1.6152941 1.9401263 5.1546144 -0.5148462 -1.7033563 5.0913343 1.9811467 4.5966787 3.504684 3.627145 -1.1091474 -0.6379142 0.1678829 0.9095019 4.65571 -5.7673597 0.5642671 4.099285 0.33050543 -0.6516267 2.0326416 -3.3275282 3.6917748 -8.985679 0.32272536 -3.4024284 3.5781443 -6.6713386 5.66597 1.1480052 3.9017181 -6.823531 -2.878208 4.464826 0.96843135 3.3437333 -0.061968345 -2.842256 -0.6630025 1.0891174 2.0724418 1.0618151 -1.475802 4.179036 -2.540794 -2.5728915 -1.5717472 -4.7909603 1.5268567 6.881037 3.1191673 -1.2305514 3.9205008 -2.5251858 -0.8358528 5.751857 -2.272365 2.2727127 1.9522369 1.0453051 -5.2408705 -1.5084955 1.2047446 2.0158973 2.0296423 4.405071 3.6923697 6.208138 -4.0457907 -0.3033552 -1.2762771 -0.21528473 2.6847298 7.884885 -0.40606615 -0.14299472 0.83589554 -2.1026905 -1.4662528 -5.554375 1.7040354 -0.10202639 4.2178063 7.866295 -0.8281056 -0.7165664 2.5482938 4.208935 -1.0726047 9.860731 -1.884672 6.2347217 -6.497282 -3.4092145 -8.389647 -1.4939822 0.03593986 3.8829415 2.5733032	Leu-Thr-Ser is a tripeptide composed of L-leucine, L-threonine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-serine.
14989	-3.3086958 6.6995463 0.00029212236 -2.5869288 0.29517335 -13.872576 -3.8762097 0.95303845 3.8540006 3.1122737 5.1615033 -9.477889 -3.5254085 13.322295 6.9368014 -0.22134408 6.8140917 -1.5369179 -19.044746 8.198548 -4.349721 -10.177058 -4.1488886 -7.823476 -2.212236 1.7437954 0.591267 9.790428 -0.6725864 -4.030122 0.7795866 -1.9667857 5.059947 7.088973 8.046588 2.988665 -1.1893203 5.7008057 1.6986427 -1.6342504 -7.2963276 1.3944749 0.0012790635 -4.873337 -0.03166033 -2.9387636 6.6859694 -0.3412305 0.7191187 14.020796 7.778732 -1.4457967 5.934592 2.7401729 4.0877147 1.829397 -6.7681403 0.5112547 -3.4699178 -1.6471256 -2.1881907 -4.0282187 -2.4412744 4.1383076 -3.3913362 -1.2720542 1.5787936 5.990928 -3.733694 0.367534 2.7379541 2.641499 -3.2487266 1.7861679 -0.8956566 -6.7794 -10.919963 12.820247 5.68546 6.686216 -1.3605081 -6.0027437 -1.1991631 0.6359525 1.3745047 -1.7657177 5.3864975 -3.1015115 10.211267 -4.2889695 -0.7559388 -4.9936457 -1.4877003 0.84132034 0.73104393 -0.65897137 4.720358 3.7115078 -5.270186 -1.755884 4.477984 -6.1054277 -12.942993 -1.4177904 9.1460285 2.036584 -0.25320527 -0.43496192 2.4566343 -0.07829772 -5.495109 -0.6809843 0.80097806 -4.2845473 12.129561 -8.997705 -0.18098512 0.60930526 6.4735994 8.945368 7.1157155 1.8855757 -11.106606 -3.3146436 9.05346 -12.654853 10.286169 7.2979016 -8.060985 5.0754514 2.4240487 3.5969443 -11.231656 4.4084744 18.007374 7.578166 1.7075565 -4.295319 9.9012575 12.029789 -7.388221 -0.20154661 1.1011773 5.006753 16.454994 -7.6584144 -6.0751476 6.20886 -12.108413 4.006855 12.29369 -2.287035 -17.363392 3.7460644 -2.4488647 4.183208 13.97221 4.4997683 5.62187 -9.000419 -9.336045 1.9891541 -4.7575192 -3.09111 6.9807243 -3.6538105 20.961798 5.6496263 -5.495496 -4.8154583 0.912058 4.045789 9.122174 -3.3432138 -1.220582 -1.5809608 7.7809486 5.451329 -4.328092 3.9519632 -0.7882789 -0.923367 -11.503037 -3.3553252 3.0962598 -4.6889243 -2.1632204 -0.6900538 0.5724807 -0.13283977 6.520409 2.1950495 1.0794632 2.5859125 -6.395261 3.1338727 3.9259446 -1.7543522 0.34831315 0.24806368 3.1046247 -8.572761 4.232034 7.989002 2.013604 -0.7940004 -2.3959002 -2.387183 5.0112724 5.1539974 0.9125298 6.977411 -2.211209 -2.3115175 0.49852842 3.861579 -2.2592678 4.249806 2.3440354 -6.5674105 1.0427772 -9.391381 -3.7257476 3.9042964 -6.7235136 -6.6081204 1.1764654 -2.1824343 2.997232 -4.1887283 5.0821867 8.193132 3.8413994 -0.19916299 -4.6559954 0.14903346 2.3218324 0.09806756 -4.184056 -4.712965 -3.2273183 -8.255784 -6.3138895 0.12645204 5.0824766 -1.6864755 3.056117 -2.7183766 -2.516908 -0.79832995 4.4591837 8.246405 -1.1133794 3.2791 1.6837751 2.639624 3.7629485 -11.806557 -2.7163177 -2.648887 -4.2863517 -7.9823823 -3.6834424 2.5622377 -5.8860316 -1.7460085 4.8338666 2.0398645 4.556004 3.624841 2.3864934 -1.2030087 0.30451304 9.463486 14.73154 4.6014256 4.1797605 2.0320358 3.950044 0.9010369 -8.729368 -8.205781 -3.77889 4.8404975 9.874833 -8.713131 -0.40530396 -2.5401576 11.604972 3.2953966 0.72986907 -1.1129363 13.412471 -0.31146926 3.8880074 -9.656299 4.1757755 -3.7266731 5.2200174 7.1530814	Aloin B is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9R diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols.
25200552	8.9111395 6.94025 2.5735838 -4.4484425 -9.009754 -6.8376365 -3.4908261 -1.7291744 1.4238207 6.941038 8.735539 -4.0605335 -0.93997645 5.924795 -1.2377133 -1.2496274 12.703659 -0.45298588 -5.542264 5.0398126 -4.7498317 -10.151694 -10.418019 -0.81492794 -7.6429834 1.0240486 0.95596945 11.12082 -1.1106625 -4.2929816 -0.20863695 -2.8694327 -1.0074694 6.4037323 10.374525 -2.6436272 -0.65348464 5.9795637 -1.7630694 4.1364126 -8.032905 2.478928 14.00916 -2.6260257 -1.1655698 -0.60536194 -0.027665675 -1.4892403 -7.2994723 -0.73459893 11.033526 -4.507863 1.6810834 4.0396924 3.0311737 11.542963 -0.7685927 7.6267815 -1.8906507 0.64779955 8.941356 -6.0793157 -5.779665 12.949757 -2.997422 -1.2332082 3.9369469 2.779934 4.571056 -3.579305 -1.8520508 2.5137038 -8.953755 -4.81801 1.668438 -4.0684724 -1.5312042 8.74914 2.8563101 5.918571 -5.289671 -6.536576 -2.1697855 8.092674 3.3581347 -6.9512696 0.6251701 -0.026760906 8.314808 -1.289499 4.0080886 0.8571518 -7.5849285 4.825097 -6.957301 5.4417458 1.4567885 0.506531 -7.880628 -1.7670959 6.302528 -9.527591 -7.897588 -0.17418182 2.8475382 4.006215 -5.1976004 -10.085172 -3.293234 9.157526 -4.438726 4.5056086 4.2564864 1.0939704 10.931849 -4.0463796 -0.13303457 -5.3037 7.7644253 5.120997 1.9045854 0.8729383 -5.8316445 -4.1052556 8.12388 -9.174084 8.144898 3.936121 0.11447258 6.284574 -1.4024945 1.0597848 -12.731008 2.597456 11.234945 5.222407 5.1220117 1.8284059 12.405087 4.9005904 -1.7253102 -1.8073381 2.332862 5.6886277 2.4989715 -7.5390506 -6.3255754 6.670903 -0.022133559 -0.8957935 -6.683035 2.0291572 -5.7534633 0.3818547 6.120469 1.1760337 5.3399587 4.3441052 4.5241594 -2.1552086 -6.64362 1.8117898 -4.268038 -3.6515365 -10.18607 -4.444194 12.244093 2.5485306 -6.88563 -2.7465453 -1.1479188 4.7288656 1.8072065 -1.3759513 -1.6196625 -2.3298237 0.7896715 6.1480455 0.6021557 2.0949888 -2.2839704 3.197848 -8.283989 1.8316493 3.540671 -2.2921972 -7.47569 2.7264166 3.3418555 2.0487494 10.622162 6.724256 4.8870745 -5.1435747 -1.7805163 2.0621212 10.737609 -1.0552684 2.622339 2.0880976 -1.5383326 2.1986358 4.9811807 11.213368 3.0853589 0.7405834 8.438942 0.30864272 4.6686387 7.7558155 0.77522445 -2.8634474 -5.495699 -7.2067275 6.7090526 -0.11572323 -2.863131 -7.432024 3.7651966 7.086575 5.8739467 -2.869021 -5.407435 0.7103492 -3.933671 -8.987289 -1.9846134 1.1778922 -1.1980449 6.0659947 -1.127811 1.6092746 1.9346313 -2.805444 3.0985394 4.4052367 3.4002337 -1.4304318 -3.225898 -8.468996 0.5903037 -1.7598428 -8.468976 0.49286905 -4.550457 -6.235539 -0.9966526 6.9057364 -4.288763 -4.860644 5.16215 2.785537 -3.4344203 2.9752536 1.3736224 8.995936 5.7863283 -5.929798 3.8875985 -2.1626267 -7.079595 -1.1543684 -2.7602735 -1.4167359 -5.522172 -5.4225044 1.5219101 -0.69613445 6.571928 -4.80088 -0.8259147 2.4610615 0.38838416 13.638034 5.1131363 -1.3151934 -0.170229 2.4959648 -6.8335576 -4.4890738 -11.284695 -4.3069177 -5.3006964 -1.4137069 -0.10972808 -6.100469 -9.157649 -1.5643235 6.7663507 2.2212455 10.168604 -2.6530335 13.315517 4.2971215 -4.068345 -12.342657 0.62735975 -5.302682 6.221441 7.5295954	Gibberellin A17(2-) is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A17. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A17.
118797953	4.2404375 7.8404684 3.9182336 -16.350391 2.6110132 -10.164598 -5.805982 10.305181 -11.922517 6.188053 11.177801 -16.533298 2.0777285 -5.083193 -3.0609114 -7.705866 -3.620815 9.1985445 -18.032917 -0.52834994 -11.855558 -7.599352 -0.69653565 -24.558664 -5.6496 14.713482 2.6816344 16.300293 -11.116659 -9.966824 3.5432613 -10.567434 -3.1604655 11.193168 14.482774 11.671156 -10.143242 24.52159 -5.314484 13.48811 -3.3299062 -18.400095 -1.5916839 -3.630881 -18.804657 -0.9141036 -5.4153934 7.458558 -1.7751188 14.265984 12.902483 7.4239635 10.977007 10.225118 8.788488 -13.419005 3.810536 -0.31550613 1.3397224 -7.103411 -3.8270118 -21.179602 4.3480835 23.962023 10.783005 1.4846336 0.3638757 -1.7752771 4.7283626 -4.7151985 -1.2858944 -2.678441 -9.149371 9.9171505 -4.921293 1.2833834 -2.7966785 11.230645 2.4543393 3.5216284 -14.288658 -2.0908089 1.2390245 14.361553 4.9783235 -2.063671 6.7174616 4.90043 24.353111 -10.224973 5.0786653 11.169737 9.520857 -2.8814914 2.1170952 0.20643154 0.9556245 1.8682021 7.4445 14.758399 10.129158 8.89063 -9.60593 -2.0067797 -14.584349 8.861206 1.2139754 5.756583 6.4450994 16.594038 -10.247199 8.389791 -15.949415 -3.83321 2.8668442 -2.767316 -4.6935353 9.239504 11.434955 19.468657 21.859335 8.162104 -12.8897915 0.7111449 8.369576 -27.3684 14.1109 21.5551 1.1473299 10.501886 22.46883 -12.346817 -8.059922 8.362159 12.562068 -6.6681 7.575922 4.554437 25.989624 -2.6132803 -12.849516 2.37396 2.3260953 10.213155 20.377604 -29.358637 -9.661224 19.829744 -15.936051 2.0115604 4.9555807 -1.5339942 -13.864959 7.2535214 -9.324854 4.8917656 10.007812 19.607273 27.208735 -1.6941323 -17.919159 4.5047154 -10.37853 -15.187745 14.060142 3.236651 11.650206 16.90905 -8.415899 13.035063 5.9022555 18.343044 -3.6705046 1.1707531 -6.428147 -2.271599 26.495644 11.899957 -24.973282 -27.200026 2.3291051 3.0123184 -9.741017 3.9211798 14.455621 9.17884 -3.843858 0.9502237 10.850175 18.407215 5.3088694 24.12812 -6.491016 -2.7872548 -0.009160668 2.8339064 2.1161895 12.702883 10.536641 2.8799114 -10.309483 -1.6184163 7.1434126 7.0848393 3.667809 -15.024759 1.4573965 -0.30141258 1.6692985 0.5137226 -6.58152 -1.9720407 9.502412 -16.762575 -0.241983 -0.493815 -12.472576 -3.442255 15.471258 -7.2553153 -6.370799 10.9120245 -9.232473 8.995226 -33.836956 4.6702437 -10.634184 1.298429 -12.870001 16.154371 -0.27387065 2.8080475 -10.530113 -8.644897 3.7230318 -0.5883432 19.869911 1.0091442 -8.941947 1.1545078 -2.8103604 -5.9722447 7.650561 -5.9106355 8.023138 8.350861 2.7644684 -6.395958 -8.777999 14.817852 11.627838 -1.0457786 -1.3531253 5.247834 2.787032 -7.9908276 11.813231 -12.2972555 -13.050367 -7.0904484 3.514463 -10.499109 -1.8866616 -7.4489074 11.141228 0.6032212 3.5942752 -10.543015 15.610654 -6.566779 -9.188778 -8.574749 0.6864673 3.5599396 2.8592381 20.644323 -6.960709 -5.8885884 14.039902 -8.085316 -10.928857 0.22357628 -4.9622145 -1.6871892 18.105146 8.146348 1.1280671 -0.5623573 13.218059 11.292436 16.19158 5.003828 11.784018 -2.4820757 5.025748 -14.539281 9.228966 -0.09709203 7.686148 8.992312	N-pentacosanoyl-14-methylhexadecasphingosine is a ceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d42:1). It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid.
52924937	6.1374846 11.757161 3.9687328 -12.521502 6.4248543 -11.882257 -5.4821706 13.25079 -7.99784 6.590829 11.425816 -15.458193 1.9257047 -6.7658844 -4.6788497 -7.633343 -1.8017695 11.7191515 -19.992264 -0.068283595 -11.585807 -7.142906 -0.8261146 -24.69571 -6.207257 13.924301 -0.7370753 16.880539 -12.521309 -11.090476 2.1224227 -8.905468 -2.285559 11.653345 14.274432 10.132814 -10.071502 28.612211 -4.060528 12.388647 -6.467082 -15.344688 -2.9236393 -7.4159217 -21.747774 -1.2055945 -4.479019 7.404311 -1.2060211 12.637779 15.344566 6.5301666 10.88338 11.059774 10.939681 -15.352379 3.833177 -4.2232537 -1.518412 -7.9690194 -4.706379 -20.656391 4.968744 25.603653 10.56809 1.7686276 -0.5265844 -3.4589918 9.366987 -1.0580719 -0.8760132 -1.361512 -12.018242 13.40315 -4.6636972 1.3804559 -5.025461 13.122623 2.923556 4.887335 -13.9005575 -4.421171 -0.28991294 12.756482 3.7427423 -0.39038473 9.467609 8.790242 25.63243 -12.710079 4.164314 12.645365 10.946063 -1.9478319 -0.9598905 -2.5205028 7.1297207 -3.3037684 13.681719 15.222406 12.766551 11.195469 -10.056889 -1.6131977 -18.81421 8.24645 5.8986235 0.34933776 6.9876094 20.763914 -9.8979645 9.62682 -16.572466 -1.9381129 4.9334736 -0.610234 -3.70158 5.8448677 12.40465 16.970572 23.118586 7.295953 -18.275343 -1.4955403 8.049282 -29.996698 17.531424 22.02811 4.3861775 15.095608 23.462862 -13.158278 -9.042117 12.032786 16.860998 -4.052226 10.070798 7.6554627 27.956444 1.6542745 -13.1419 1.6746165 -0.9682022 9.823536 24.158596 -30.451052 -10.077448 25.923384 -18.794249 4.504029 9.766916 2.1321826 -13.711251 4.6184974 -12.201005 9.885669 15.594366 23.83279 30.968874 -2.8675349 -21.264816 2.991398 -15.59483 -14.605727 15.430432 0.2821447 16.045794 18.524837 -11.7568445 14.4630165 11.322536 18.263803 -1.7972733 0.7080069 -5.5853124 -3.633849 29.959562 10.773534 -23.524572 -25.874222 2.4463444 2.4480107 -9.708513 1.8718686 15.512327 10.056572 -2.059386 1.3075246 10.625998 16.331202 6.226542 26.904242 -4.292262 -1.6796932 -2.7199078 2.575273 2.5189538 13.972611 7.919783 2.9708078 -17.70151 -3.8780713 8.781991 9.661312 5.1035185 -13.263955 1.3737277 1.732373 -0.114041686 4.796134 -9.2707615 -3.0941846 9.54328 -17.742325 -0.9681216 0.3344921 -14.278429 -2.353764 20.284285 -5.513973 -7.8085785 10.19968 -11.271863 10.625839 -36.64998 2.3172426 -11.360702 1.1359506 -12.652288 13.404764 1.1698055 6.501285 -12.90642 -10.322411 1.3575733 3.015894 25.952383 0.44861788 -9.128819 2.2494574 -0.42674258 -4.675569 7.413429 -5.6167765 8.604882 4.6816916 5.293905 -5.4735384 -5.977571 14.265513 11.909309 -2.312611 -2.0000582 1.7781126 3.0182416 -4.2325797 10.48075 -19.10993 -12.598702 -7.7152505 3.9822383 -11.760425 0.000826044 -10.005283 15.34907 -2.5177288 0.97555214 -12.407509 14.313903 -7.6471095 -10.882358 -5.491831 6.0174813 1.8359107 5.336721 24.424665 -9.517404 -14.343876 13.824802 -6.379309 -7.2085547 -5.7176676 -8.283104 -6.0289745 17.928854 5.4503136 5.1293473 -4.0772004 12.064733 8.2545185 17.678143 3.4333358 13.248354 -1.6249331 9.318347 -15.754984 8.684122 -0.30768895 8.450188 12.559815	1-tetradecanoyl-2-docosanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as tetradecanoyl and docosanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 36:0. It derives from a tetradecanoic acid and a docosanoic acid.
46878481	2.236455 12.609206 2.2788239 -23.28207 -0.67819816 -27.189243 -10.625541 7.6750035 -13.872319 5.3356204 16.775904 -22.38874 3.4213834 -3.2964668 -2.2341979 -11.873209 -3.0617595 0.005728334 -17.93885 10.872679 -23.257446 -10.043685 -11.314607 -18.459318 -8.026273 6.154058 9.920832 14.994749 -10.450906 -14.974109 1.4391403 -11.176393 -1.2616496 15.045561 9.675289 6.4001093 -0.51052165 8.179363 2.8067486 19.891338 -9.859552 -5.4272923 -2.3326247 -1.9050468 -20.551651 -3.0458474 5.5289826 1.6250849 -8.272665 15.277173 18.587543 5.8341165 3.4044049 10.704722 10.130707 -1.7938716 9.497086 -0.2064829 -9.346341 -4.488524 -0.27791995 -10.405014 12.539471 9.078079 -12.537895 10.633709 10.300977 6.0275464 0.70907784 1.7725092 -0.15198174 15.027965 -18.848745 -3.99838 -11.078532 -0.8406985 -13.577281 0.08551892 5.3095894 21.70107 -16.269558 -11.406416 -8.670791 16.60401 11.237238 -10.985986 6.0991287 9.842142 16.478579 0.9889761 -3.4170437 -1.5714029 -8.069486 8.597425 -6.6245775 7.5401745 -0.55644 1.2816416 -15.102889 3.2042983 5.874222 -0.36822182 -14.550519 -10.945868 4.3674827 -9.456486 -5.472823 -6.4461913 -3.919872 16.867542 -14.68605 -14.295398 -13.53335 6.313013 14.144288 -8.636246 10.572015 10.675999 11.299789 15.2441845 11.250974 -4.8691854 -13.82153 -0.9178988 14.332189 -21.847578 27.238718 27.096622 4.0269666 5.763708 27.45471 2.1597896 -19.846588 16.751581 16.986607 -2.3461473 -3.060834 -5.5399218 28.622046 1.9493508 -3.5510793 -9.732252 7.352785 16.930243 22.550533 -25.311317 -0.54017806 12.698251 -17.429602 0.5350203 6.8108315 0.8937237 -17.674944 1.6080908 -1.8877436 -3.2317653 16.548481 7.9608464 15.306165 -11.018644 -20.460781 1.713406 -10.482029 -19.013884 7.305943 -22.325966 29.25091 8.984563 -12.342015 -0.49291354 -11.06553 12.024518 8.434999 1.9918634 0.25533754 -11.772089 21.801462 21.09205 -23.126358 -30.10985 19.063349 -1.0777763 -11.579586 6.3563995 16.526594 0.99054563 -10.345311 6.334216 8.815395 17.279755 26.998697 17.986403 3.5963187 -10.9432955 -13.610495 0.7959533 8.158971 4.717325 4.180788 -4.7213864 -5.595226 -14.931228 6.7411156 13.777909 -3.4734914 -1.5902833 14.65608 11.165204 14.843382 17.375675 3.8238769 2.7374518 3.2877343 0.38827032 8.627813 10.324562 -16.573551 -0.5943532 4.7426815 1.4130161 6.6729317 -4.5921397 -13.666792 1.7744299 -23.145697 0.6661991 -2.029118 -2.0361743 -16.9148 10.357829 -3.9190178 8.659719 -16.094753 -8.464841 12.229188 8.8413315 10.879839 -0.6646624 2.3660402 4.4966545 10.482903 0.7460721 -5.4337015 -4.3599725 3.939461 -11.149534 -0.28810748 2.1217442 -13.995108 7.433746 19.3782 10.4684515 0.21567327 11.434882 -9.637065 6.6015797 17.087654 -12.937645 6.9705534 -5.6239066 2.7069314 -12.081445 -5.8682423 2.6133268 0.19290905 3.5182383 3.1072567 11.193142 18.678944 -2.9743497 -5.163792 0.24063514 6.412366 14.5140295 22.515026 -12.1638975 3.8928113 4.0471163 -9.969571 -4.559327 -11.649911 -4.4761844 -8.263645 9.321007 19.03839 -3.5412416 2.8321013 0.65103 8.356896 -8.459766 26.9589 0.050985843 13.724966 -12.658677 -6.1122994 -18.91838 0.028437182 -1.057278 10.873122 8.250787	Ile(5)-angiotensin II (1-7) dizwitterion is dizwitterionic form of Ile(5)-angiotensin II (1-7) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is a tautomer of an Ile(5)-angiotensin II (1-7).
643960	6.6872134 20.418518 4.3412876 -10.438269 5.0366287 -24.641012 -0.928363 14.169826 0.072271645 8.696802 12.900048 -16.908142 -2.8981876 1.7332343 -1.4074064 -6.6953154 3.0274215 7.3905935 -32.242912 10.04505 -16.672075 -15.497684 -8.434602 -22.860508 -13.548359 13.115914 1.0095472 19.087688 -10.319818 -11.491815 1.5017523 -6.257033 -0.1540919 15.246123 23.749725 9.446364 -7.3151755 29.984625 -3.3746684 9.283493 -13.38145 -9.724592 -6.418595 -9.825661 -24.324863 -0.009329006 -2.258971 7.575261 -2.7413452 18.631044 21.90917 4.495416 15.536526 11.409019 20.730797 -13.72897 0.5404423 0.64644665 -7.5947924 -10.027316 0.8371263 -24.15878 6.9295344 30.806002 5.67238 3.3067975 0.600507 -0.65770465 10.307826 -3.998172 -0.6426715 2.4424236 -19.634268 16.11684 -1.9231365 0.20168848 -15.30643 17.742449 2.5784874 5.9964976 -14.341073 -9.1042185 -2.4614818 11.213406 2.8175294 -0.8871543 16.240166 9.186715 27.36533 -13.820054 2.9220185 8.472126 11.080904 -1.1235602 -2.5893617 -2.8874717 16.155197 -3.4618084 14.924679 10.029202 18.537167 11.610524 -18.319916 -3.72375 -13.006371 6.2073073 4.781315 1.4492239 9.101854 21.625107 -14.989688 8.676226 -12.944114 -1.1583679 11.290849 -4.1304054 -5.4644856 6.658234 17.228138 17.979769 26.064405 7.6257477 -27.445087 -1.979232 10.060308 -34.27599 24.453197 25.369303 -2.7561564 19.378437 21.413267 -6.709014 -15.689829 18.590345 29.18912 -2.1920764 16.606848 3.605149 33.063644 9.587714 -13.188015 1.8271021 -0.5063501 10.8199215 34.070385 -31.841446 -11.838584 31.72128 -23.57413 6.1487556 16.907524 3.6535728 -22.506601 4.0358367 -10.680573 12.73715 25.865364 27.905834 38.343964 -6.7865357 -26.568768 5.3851233 -22.003283 -11.712899 15.222419 -3.2735648 31.12017 18.469707 -18.520084 10.496338 16.627329 24.64513 4.078158 -0.35953283 -6.0551343 -2.6568532 34.113407 14.345785 -17.615835 -19.370583 -3.601219 2.7900507 -13.969605 2.031723 16.10002 6.3589325 1.9714005 -3.2878013 9.831857 11.284562 8.771513 28.514063 1.4789398 -1.3669748 -2.014631 6.937713 6.065641 11.686453 2.5123723 2.3535898 -16.800283 -5.2789793 13.822357 14.936246 9.628495 -7.966468 0.8906796 3.2518096 4.250221 13.254435 -4.932361 -2.637635 3.769376 -14.662964 -2.9032974 3.1172416 -14.326463 0.99915767 24.658716 -7.9660425 -11.809828 4.887576 -9.851777 15.341346 -32.273834 -5.3612695 -14.100506 3.3271391 -9.138417 11.190487 2.676597 8.949667 -11.199802 -6.78623 -1.6891117 1.1574574 29.545485 -2.693385 -14.188458 -1.5745108 -2.2317302 -3.4205244 5.4551315 -6.042583 14.192426 3.4202907 1.0826445 -8.904125 -4.1545897 8.958995 11.933323 -1.3271194 -4.7225847 4.6995893 6.2732625 2.218807 7.2485447 -24.84276 -13.677233 -1.7682488 -1.73541 -12.516787 1.2677201 -8.739582 15.609425 -4.2171 4.8996205 -11.035565 15.099308 -9.332759 -8.580153 -1.8471006 7.0505295 -3.822252 13.684562 29.034216 -10.909012 -20.62577 14.668018 -2.7812378 -1.5170671 -8.547052 -9.847081 -4.8293614 19.078667 -1.7376566 4.2837715 -8.706227 13.534042 6.389739 15.721988 -3.8191202 19.548244 -3.304095 8.192509 -20.391836 3.7735384 -0.3781019 13.572947 13.326428	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-).
8447	2.122477 8.811584 -3.7728508 -3.468982 3.3378096 -4.2186155 -8.51129 1.8692846 -7.463773 4.72124 5.846698 -5.697852 2.5688515 9.515065 4.34594 -4.016125 0.47191676 2.3031545 -7.4665446 4.5416927 -3.2323897 -0.13643166 -0.16776091 -5.815762 -2.0164897 0.62327886 -2.027051 4.089681 -1.6549739 -4.7186136 -2.2677543 2.3977115 2.7263112 5.7045846 1.2640567 3.8954902 0.20854345 0.5660537 1.0509471 -0.4459188 -1.3577594 2.3866231 3.1631851 1.7727135 -3.054745 -0.08781119 10.646802 -6.522121 -1.9129602 -1.7232236 6.4135213 0.15605652 3.2088187 3.6251907 -2.8577194 -0.6049138 -1.2698699 -5.0937257 -5.646258 -0.79776394 -0.7876716 -2.04601 -0.10271749 4.450516 -3.6454399 1.2307863 -4.085281 1.7450206 -5.1164036 1.7240982 0.3202744 2.9185054 -3.6258616 -2.1613915 -3.0124211 -0.73842263 -6.145905 5.002168 5.998136 5.1310034 2.250921 -3.9207916 3.017335 1.4909143 -4.1484923 1.6931696 0.13173446 -0.350879 6.343605 -2.729618 -5.304438 -7.9791536 -1.0671661 2.6336496 -0.029400844 1.9165374 -0.56388 -2.2782993 -4.6385126 1.9780555 -2.29515 -6.510653 -3.4775107 -1.6887995 3.5558379 0.018024817 0.37512916 -3.0440156 0.92624044 3.1420093 -3.052245 -3.36281 -7.7033234 -5.0144935 5.2899885 -4.514245 4.216195 1.8169562 0.45066226 6.4881177 3.4308012 -3.7613115 -5.8642616 -1.4991698 9.793757 -5.9027143 8.871101 3.580568 0.04210875 1.5056275 3.693304 0.2566187 -8.154778 2.1564665 7.168261 1.8312942 -2.2526133 -6.716623 -1.5213729 4.9746914 -2.415888 0.41470486 0.4554512 5.649622 10.257248 -2.0698931 -2.1923797 4.163693 -7.0970683 1.8655952 9.260313 -4.196554 -9.542094 1.5413448 -3.628252 -3.2008064 0.3376134 0.4536255 -0.116280705 -11.278587 1.1654544 -0.5245623 -7.906121 -1.3192875 4.367197 -4.336633 10.252831 5.035889 1.0959127 -2.5915372 -1.7240113 -4.2639346 8.237297 -0.26031306 5.673757 -2.9198554 5.19721 -1.6821034 -4.5117817 2.0046964 7.5590177 -1.0631746 -3.2175987 -4.248218 4.8130755 0.33551127 -7.332528 2.6572626 -2.8050575 -2.7905447 12.509659 -2.8730354 -1.1629374 -4.400474 -5.734701 -3.5968916 -0.24496853 -2.1571467 -1.096494 -2.9795704 4.3868327 -10.440549 1.0115423 2.2334514 0.47115958 2.2047327 0.056309476 -3.7629912 9.083735 1.645266 -1.6503234 9.817487 5.3618217 8.390348 7.0639076 5.95481 -2.0443492 4.5017037 -3.6662865 -3.353614 4.1088104 -11.895636 -4.6013746 -6.1141467 -9.312455 0.20158106 9.605228 -6.958742 2.5134528 -4.875355 2.8782232 9.3276825 2.754402 -4.0624866 -2.1776528 1.392216 -4.1685896 0.9785633 4.3793607 0.01337409 3.1453514 -9.479125 -3.2499475 -0.36521345 -1.9241728 -0.790722 5.913269 0.5010071 -3.3013792 4.42998 1.4120504 6.2657647 5.677765 -2.099998 -4.606439 0.7444829 5.244308 -3.6821625 1.2032024 -10.346376 -0.74813753 -2.949616 -10.066371 5.0005374 -5.3867936 -0.3040439 -2.527014 2.6944034 2.7451787 8.32293 1.9030148 0.5725833 4.693303 9.660318 10.451455 -6.322808 6.349636 4.6674933 -1.207758 -3.1395025 -3.476862 -7.7082686 -3.5727966 7.9901834 1.1022635 0.06406927 6.7876363 -0.37821087 1.3671153 -2.533756 2.8720593 1.9093995 3.6884708 -1.5799854 3.1614327 -3.82451 0.43107218 4.8120155 -0.04382667 -0.57626903	Dibenzothiazol-2-yl disulfide is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of two molecules of 1,3-benzothiazole-2-thiol. It is used as an accelerator in the rubber industry. It has a role as an allergen. It is an organic disulfide and a member of benzothiazoles. It derives from a 1,3-benzothiazole-2-thiol.
12717	-1.1367763 1.1977775 -1.0928276 -0.39902046 -0.90405214 -2.2619019 0.5369685 1.6208937 -2.5872211 2.4820652 1.3029433 -2.0454063 0.628027 -0.61746156 0.47746998 -1.470792 1.6661257 -0.28331396 -3.6358275 1.7070324 -1.4471534 -1.8185753 -0.9909556 -2.522749 -0.678076 1.5420704 0.5119017 2.2064974 -0.21231467 -3.4637866 -1.1201768 0.0007707495 -0.41805938 2.7571068 2.1342268 2.5775726 -0.63975585 3.6439965 1.1011529 2.5856037 -1.4700769 -0.8133898 -1.0436428 -0.86269253 -1.6887059 2.247034 0.7077184 -0.8894081 -1.1201189 1.244554 1.5041951 -0.074088514 1.3761204 1.7750294 1.4752365 0.70417124 -0.045642372 -0.29514176 -0.4113169 -0.730277 -0.4861014 -0.8849011 1.6581392 2.4386585 -2.1642272 1.2994143 1.3401793 0.3992527 0.8354533 -1.0686774 1.6198199 1.3092729 -2.6480591 0.7873504 -1.3185537 -0.9308651 -0.8887362 0.28650016 1.9660883 1.4394621 -1.2720228 -1.6010696 -0.7827507 1.4807942 1.3228605 -1.2151781 -0.13497485 2.156084 0.9749456 -0.14432907 -0.30453283 1.2746726 0.060533542 1.0864662 -1.2030892 0.23008932 -0.36204425 -1.6702776 0.9509932 -0.47799963 0.9804067 -1.3988898 -1.9570107 -1.2990108 -1.0082763 -0.03868439 -1.1232078 0.41050458 0.027020082 1.61909 -2.4300356 -0.09748678 -2.8272672 -1.0911708 -0.59541106 -0.42087027 0.42356816 2.7227242 -0.8368573 2.399205 1.6515731 0.29122847 -0.67812693 -1.2255101 0.66456723 -3.0262165 3.0405438 1.8979568 -1.2288895 1.1652706 3.1327744 -0.91034466 -2.8134677 1.9736406 2.084752 0.30159968 0.20938265 -0.9176221 4.6516185 0.5962701 -1.6877189 -0.17758223 0.12948489 1.426536 1.922423 -3.0159125 -0.77613866 1.8433543 -1.5031703 0.027425362 0.92712164 -1.109539 -2.9701254 0.47130305 -0.21236965 -0.5307146 3.0561678 0.5086606 2.7752783 -0.7130439 -3.395094 1.1157374 -1.3789616 -0.853963 0.9640612 -1.4681875 3.3570814 2.9491315 -1.3675297 0.69635594 0.4115146 0.8227967 1.7941169 1.0272741 0.1629474 -0.7515341 3.7769105 1.7884939 -2.578269 -1.0608137 1.4142581 -1.4076872 -2.9598238 0.52946144 1.6681126 0.1828497 -2.4575312 1.3156395 0.22361867 0.14566348 3.1077292 2.2119231 1.3022603 -0.031648662 -0.34484202 1.01648 2.7330835 1.1238279 0.7815325 0.18158953 -1.7633501 -0.99518675 0.73110884 1.6747208 0.08613153 -0.753585 1.59413 1.2817894 0.2792196 1.480373 0.11437018 2.6714735 2.1792638 -1.3945547 3.2059972 -1.3129364 -1.3494151 -0.34300357 1.7001426 -0.46646193 -1.12055 1.2149166 -1.748091 2.4502208 -2.548336 -0.11977489 0.09023927 1.2325971 -0.98985684 -0.1747199 0.9331982 0.85449123 -1.9567218 -0.70898837 0.6761519 1.4816332 0.5860683 -0.8475785 -1.4794183 -0.44407505 -0.110324174 0.92618155 -0.9074158 0.12320998 -0.34839198 -1.7640544 -0.06883986 0.73529696 -2.0421937 0.5794899 2.8100011 -0.34886762 -0.05850789 2.0385036 -0.21113816 -1.0736325 2.4682958 -1.5453699 0.3280799 -0.39532363 1.0347013 -2.2683206 0.40360108 -0.93803656 -0.42007712 1.325955 2.8994946 -0.6851205 1.9848808 0.07347058 -1.4511603 0.6750113 2.2211797 1.2105085 1.7872974 0.52936685 -1.3391455 -0.37167114 -0.40574905 -1.4230602 -3.2488623 -0.14401703 -0.0023091286 -0.53351146 1.1871241 -0.5278222 1.4900366 -0.3178683 1.6405551 0.6754843 2.0953817 -1.779374 1.5344057 -0.6187913 -0.5491731 -1.5217917 0.43732503 1.0374815 3.8316388 0.8284684	Hadacidin is a monocarboxylic acid that is N-hydroxyglycine in which the hydrogen attached to the nitrogen is replaced by a formyl group. It was originally isolated from cultures of Penicillium frequentans. It has a role as a teratogenic agent, an antineoplastic agent, an antimicrobial agent and a Penicillium metabolite. It is a monocarboxylic acid, a N-hydroxy-alpha-amino-acid and an aldehyde.
8038	0.16540928 1.576462 -0.4633119 -1.8799467 -2.0471458 -2.4951 -1.1625211 -0.11240666 0.2453568 0.73922837 1.7616174 -1.6880369 0.18082519 0.57167834 -0.41485646 -0.4748729 -0.030264512 -1.1383928 -3.1427612 0.019984782 -1.0933607 -1.2254283 -0.881692 -1.450271 -1.4513102 -1.7410941 0.2280364 3.3313842 -0.7015969 -1.9361788 1.0343785 -1.6158226 -2.0311499 1.4705465 2.5667279 1.1369052 -0.77259123 1.2989055 -0.22013895 0.18922955 0.29896045 1.3258648 -0.63229483 -2.5420356 -1.9420515 -1.0363189 0.43620533 1.009646 0.9101171 2.376886 2.3849764 -0.108926736 0.8823493 1.468402 1.0456046 -0.6696503 0.89268434 -0.4805208 -0.9993226 -1.5825869 -0.66853845 -2.1118493 1.4966544 3.3083107 -1.4919748 1.1496344 2.606196 0.031466067 0.99685025 0.20137131 -0.09143506 2.0904493 -3.4231768 -0.28733367 -1.1407576 -0.7180915 -3.1219146 1.8119107 1.1969635 2.2561388 -1.5286077 0.5633355 -1.1418779 2.2273357 1.1610433 -1.3863897 0.7686552 0.55483073 4.0280547 -1.525042 -1.2633736 -0.08153539 -0.09926735 0.53896296 -0.7902152 1.3881766 1.294895 0.94442785 0.3430151 0.18934786 1.1379731 -0.87805545 -0.73011667 -0.19413458 -1.2873081 -0.25685954 -1.2674546 -0.9846703 -0.7363679 1.5931828 -0.5820715 -1.8599737 -2.8963726 -0.48240936 0.59279805 -0.10699329 -0.07559904 1.926911 0.585409 1.8749782 0.6321686 0.8189708 0.26766497 0.28863353 0.056348853 -3.6008203 2.89218 3.2952943 0.53462386 1.7331184 2.9533026 -0.5244504 -3.0672436 1.9149141 1.6267428 0.3150481 -0.41588134 1.7341931 4.52987 1.7725979 -1.9192053 -0.9477889 -2.1056287 0.9696711 2.5336323 -5.294105 -0.80676806 1.7750174 -1.890709 -0.34444207 -0.6248457 -0.3016811 -3.2875102 1.7715619 0.78675425 -0.91041446 0.6106758 2.0747597 3.220617 -1.6516134 -2.8235638 0.50429 -0.72247213 -2.788879 0.1643645 -0.64666986 2.805753 2.1785164 -2.80754 0.73759085 1.1565702 3.5788536 0.12904555 1.6369538 -1.2995404 -1.6439084 2.6353507 3.4873652 -2.8344555 -3.2605338 0.68505824 0.3312598 -1.7093282 0.8610022 0.7490254 0.66991633 -1.1707456 2.125457 -0.1657977 1.9636847 1.2174574 2.7986042 0.83159626 -0.9899647 1.2212328 -1.3445375 1.9251746 1.6166854 0.66236717 0.89946777 -1.1147451 0.1427538 0.14427544 2.6748312 -0.74184245 -0.10239684 1.3002388 0.3873244 0.7054314 0.8182036 -0.17814836 -1.770221 -0.7384632 -1.295695 -0.4210063 1.4921507 -0.43307856 -0.12894252 1.8476759 1.0437305 -0.5791138 0.9276148 -1.785017 1.1322238 -3.1251996 0.6221293 -0.46870747 1.7538686 -1.649264 1.4702336 1.5233653 1.9150649 -1.4161704 -1.7783815 1.5815908 0.3774837 1.3681793 -0.45331496 -1.5578243 -1.280497 -0.7574987 2.2581775 1.2317781 -0.42235 0.83093923 0.030653983 0.0071802195 0.68930376 -0.8165355 -0.08467744 1.1104497 0.41704017 -0.33236632 0.022767082 -0.15601969 -0.86989796 0.15869038 -0.44978318 0.03909959 0.9466987 0.8646528 -0.65053093 -0.77251375 -0.48283833 0.291591 1.1766357 -0.37529206 0.4214234 0.9057294 -1.0006588 0.009063348 -1.8905262 -0.011638509 1.6793181 1.8493506 0.855512 0.29536366 0.027152605 0.7533518 0.018608183 -2.4286253 0.7404543 -0.84384835 0.93948865 2.3040547 0.084433675 0.13715284 -0.43019179 1.6075178 1.1112758 3.365522 0.78121406 2.992451 -2.5947855 -0.17322135 -3.6355329 -1.2780379 -0.2924626 0.19891298 1.289075	Isobutyl acetate is the acetate ester of isobutanol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an isobutanol.
17947	-1.3467559 2.9636786 -2.073194 -2.3208122 0.45687374 -3.9288487 -5.7219543 -0.19482946 -0.5820457 -1.4186321 3.9639153 -3.0022278 0.12786444 3.1454313 0.9025471 0.73336613 1.9674786 0.26481676 -7.4303617 3.4194365 -2.5586998 -1.9307547 1.816003 -3.5490224 0.06844334 -1.4533165 -1.5539556 3.8763196 0.02614062 -2.72857 -1.0955619 -2.4680681 3.5421143 4.187137 -0.23946431 4.222349 1.0875918 1.6147547 1.4047625 -0.025059184 -2.1995256 0.1791402 0.8491755 -4.3098516 -0.84193206 -2.672675 3.3557346 -3.6448286 -0.6558775 2.522695 3.4650238 0.22063375 3.6007633 2.5408897 0.9752393 1.7358706 -2.6894658 -2.7569509 -3.3346214 -0.21365313 -0.6159754 0.6550511 -0.2806148 2.9998016 -1.2824655 0.931003 1.2914497 2.4958992 -0.270619 2.4666486 0.8243792 3.7235878 -0.097926155 -0.33807993 -1.3110955 -0.75554633 -2.190024 3.4125483 5.1789927 5.4786353 0.7444768 -3.0900059 -0.27665865 -0.15627044 -0.05247961 -1.350144 -1.7375128 0.43874285 5.1634045 -0.27572286 -0.9148218 -2.5596688 0.6001249 2.8721364 0.57195544 1.9433386 -0.78036743 1.0302517 -3.6671128 -0.40662834 0.4517639 -2.0117712 -3.914713 -2.440298 1.7119122 0.74712825 -0.20516214 -3.3342543 0.53853476 1.7899534 -0.9371524 -4.0007167 -2.5145726 -1.3196499 2.498448 -0.9664408 2.138172 1.7142559 -0.91424125 1.1734664 1.6774976 -3.5947077 -2.6077275 -1.5763668 2.8680935 -2.5963988 3.047291 1.2031332 0.59391594 0.63731444 2.297709 -1.1775695 -5.423953 4.2626 3.5689282 2.776086 -0.87569517 -1.1372426 2.2643454 3.1153593 -0.088764265 -0.6046984 -1.4859666 -0.9609608 4.1158257 -5.8498564 -2.415284 2.5473952 -3.544055 0.47718596 3.425082 -1.3179805 -4.423955 1.1832944 0.95637804 0.48106658 3.7596524 -0.761858 -0.6874368 -3.3968263 -1.1412761 -1.25323 -2.8587713 -0.9082479 2.1433375 -3.3256686 7.751863 3.4377236 -4.149179 -0.8303807 -0.29523724 0.647846 4.0153227 -0.96939886 2.6946526 -2.6268597 2.6807225 -0.7921267 -2.4963987 -0.49822974 3.5076408 0.41502967 -2.8384817 -1.2517828 3.0392056 0.2649049 -5.5380974 2.4462864 -0.84864664 0.20036896 4.7062016 0.08855832 0.18724583 -1.7410595 -3.0620227 -1.807857 2.839188 -2.0028238 -0.9548338 -1.3427491 0.57510084 -4.1865473 1.9556643 1.6665888 0.40361777 0.90920234 -0.26646206 0.111857995 3.0937872 1.2225792 -3.1408806 3.7441113 1.9404782 -0.06750718 3.3563497 0.4421272 -2.6751323 0.022670358 -0.62446606 -0.24360858 3.230274 -4.3984094 -3.5867674 -0.43788463 -2.7799356 0.15286925 2.8028631 -3.724533 1.4723843 -2.4230287 3.4989872 5.416718 0.7047715 -0.7488784 -0.98387206 1.4532273 0.5080041 0.5250417 -1.2277201 2.2180374 -0.027252331 -2.5727727 -0.6008736 2.6537907 -2.6229148 -2.0721545 3.544817 1.1683269 -3.4039366 0.10242562 1.2665895 2.062571 1.8405712 -2.7118437 -2.8093917 -0.9579914 1.7972245 -0.56332123 1.5868009 -3.3622043 -0.3796179 -0.2373659 -2.280914 2.3513396 -3.541583 -1.6695411 -1.449395 0.4487022 0.8086475 1.7380832 1.7729126 -2.9764342 1.5294015 5.284092 5.5393524 -4.0711937 1.3001117 3.103964 -1.6394479 -0.061961856 -6.2009506 -3.6361098 -2.915563 3.5255234 0.9665709 0.55579877 3.3333256 -1.7041318 1.4152439 -2.227189 1.7861769 2.2767465 2.4341006 -3.6770983 2.7453473 -0.6596947 1.1908531 1.7412864 -0.08116509 2.9856317	Methyl 2,5-dichlorobenzoate is a methyl ester resulting from the formal condensation of the carboxy group of 2,5-dichlorobenzoic acid with methanol. It as used as a plant growth regulator and fungicide for grafting of grapevines. It has a role as a plant growth regulator and an antifungal agrochemical. It is a methyl ester and a dichlorobenzene. It derives from a 2,5-dichlorobenzoic acid.
91850649	-0.36774358 5.4659247 2.094304 -0.3194819 -0.48500586 -14.329913 0.5710318 -0.8181182 9.408878 3.5025854 -1.049395 -4.2811036 -7.0206976 7.105351 3.2459123 -0.27565533 4.6862845 -5.923167 -17.694202 8.37572 -3.8446681 -10.8433 -8.382892 -3.4903316 -7.594508 1.8117865 0.8777199 4.9916778 2.0241737 -3.4135797 2.7111309 -0.54582775 3.0774806 6.6727057 13.400451 -0.808646 -3.4283533 6.493909 0.69361615 -0.47205752 -9.883666 2.6334915 -0.8038951 1.4528718 -1.8161027 -0.0976404 0.31156325 4.3139386 -1.9443728 15.258106 5.0714054 -3.142735 6.6170135 0.045966573 10.210723 0.924564 -3.1711614 7.270369 -2.6489434 -0.85357803 3.4051576 -6.3336415 0.19790268 5.0232115 -4.069386 -1.3589696 2.7525682 3.879733 -1.1219316 -6.9652753 0.22169589 3.2767267 -5.5814295 3.2340972 1.4944407 -4.873153 -11.728718 9.2657 -0.10008911 0.9541051 -5.934487 -6.1081667 -3.0155425 1.7366579 2.4696405 -1.7422596 6.936751 0.81430966 5.871796 -3.3423495 -0.26274487 -1.6693288 -0.91265213 1.2416071 -1.4636507 -3.1523893 5.8720284 1.8248012 -0.14256473 -3.4111218 6.6018815 -1.378461 -10.06633 -0.74728906 8.852212 3.5372715 -0.545354 1.6104134 1.2179856 2.6818156 -5.366932 4.5441413 4.364328 -1.7965236 11.8813505 -7.4904165 -3.376208 3.6512547 8.223254 5.4945793 7.0414395 1.9660811 -9.154085 -3.4707158 4.090107 -14.244529 10.447605 6.3747635 -10.232397 5.409232 -1.0990707 3.17717 -8.396254 9.823592 15.790367 3.3955247 5.172484 -2.6333797 9.964263 9.852429 -5.0024185 0.8138381 3.529767 2.3872135 14.674157 -3.7619803 -6.158701 10.891003 -8.993358 1.8111333 6.7145 2.7426035 -6.365247 2.2882757 0.0101515725 4.8533254 13.7236185 6.6765428 13.187337 -3.6902947 -13.021826 0.4886647 -5.4749045 -0.61427885 3.168833 -1.7220634 20.68058 4.9384556 -6.7060685 -1.1743395 5.9636474 7.8512096 5.634564 -2.055257 -2.172163 1.6015264 7.8267207 7.798428 -2.2341197 0.49495417 -8.318562 1.1294546 -7.994486 -0.2332174 0.96671945 -2.8168335 4.7075114 -7.309261 2.161394 -1.3960488 4.7271304 3.4347734 1.579264 5.170705 0.2156184 6.3830833 1.2459815 1.1514082 1.4692532 1.1298528 1.4406186 0.0014502355 4.157745 9.372543 4.612523 -0.16406347 -1.4932141 0.1582456 0.13889357 5.960615 2.2142923 -1.6303754 -6.22674 -2.5285616 -4.1234007 5.9936876 -0.25574657 0.40362725 2.8577049 -5.6553164 -1.0360868 -3.036236 -0.5945987 7.399194 -2.0356376 -7.9677424 -6.6792674 1.7122285 3.7806432 1.3089046 1.4246448 1.2492678 2.8171258 3.1089664 -2.292916 0.55738217 7.685771 0.4373498 -8.968674 -4.1754746 -3.6643422 -2.9882364 -2.0464354 0.21119584 6.7518244 2.0175307 1.109549 -4.5279317 -1.9988909 -2.4753873 2.4198265 2.4686391 -5.276769 4.5788336 5.2529306 6.842369 0.31800628 -11.429272 -4.850108 3.3221006 -6.2995515 -3.823656 1.9430386 0.08346681 0.4822495 -3.2509484 5.1529675 2.5473602 6.301913 0.2553477 0.83398044 0.490259 0.102478094 0.5170274 11.627157 10.438512 0.25354457 -4.940442 3.961723 4.6980968 0.9194971 -3.5274284 1.0726874 0.23641235 6.4290967 -7.269927 -5.3839865 -4.3095045 8.302613 3.0383499 1.781832 -4.451027 13.514427 -0.5364339 2.6816802 -10.983891 -0.82228434 -3.6657288 5.590358 2.8538961	Beta-D-Glcp-(1->4)-beta-D-Xylp is a glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.
9931182	4.972583 8.167812 -3.496543 -1.0925508 -2.2803535 -8.320459 -7.5164895 2.301732 1.8597648 8.706586 1.4607929 -6.021039 -2.5819874 9.394282 2.1566293 0.14121743 5.7728033 -0.8975808 -13.173531 6.419263 -6.4623127 -11.969405 -7.0211267 -3.1320486 -6.574396 4.085011 1.7864251 12.355091 -0.30265597 -6.842822 2.0230663 -3.9704163 -1.180213 6.6770625 11.748797 -1.2337146 -2.6379147 6.535539 -3.8382282 -0.7616328 -4.628109 3.8424897 6.7606344 -1.6874868 -3.2481077 -6.289758 0.9785141 -0.1769548 0.72416955 9.504456 6.8634944 -4.00912 7.5993485 -0.28154185 5.203848 1.4196056 -1.9373289 1.4566885 -2.6168146 -0.20440008 4.9640207 -6.6260953 -2.0381615 10.263518 -2.4145293 -2.146403 3.0980859 7.5203657 1.8137815 -4.108084 -2.6492605 4.8534336 -8.057797 0.046497826 2.9492817 -4.453505 -7.745147 10.684789 2.8494408 6.1658425 -5.1921244 -1.5432751 2.3009105 6.271207 2.791178 -6.7477984 4.6417675 -4.2814755 12.0466175 -7.2996063 1.6256963 1.8767773 -0.004967563 0.17083855 -3.0509346 2.9052188 0.26794332 1.5000488 -2.0915246 -5.003658 0.955576 -6.225877 -9.446367 -1.0681595 8.214631 2.6109374 -3.0741308 -5.560832 -3.5568438 6.81824 -5.251111 -1.8696544 -0.8265804 -0.6413605 8.450539 -4.600298 2.2699945 3.604416 7.3310156 5.079525 5.561896 0.41967604 -6.5330467 -2.36103 7.2506733 -13.075694 14.194861 5.613531 -5.5897307 6.783014 8.825569 3.0819561 -10.114909 7.3305564 13.208292 2.4939358 4.095383 3.5268188 5.7596717 9.240273 -2.809655 -0.8805783 -2.8608203 3.4992838 8.129195 -4.692061 -4.4221535 6.434789 -7.007305 2.4181945 2.8984582 -0.90236604 -12.003412 1.6208513 -1.1414005 -1.7130342 11.203197 6.2229247 8.188628 -5.635803 -12.219203 1.2173295 -5.370666 -4.7594185 -0.59934574 -2.7011144 13.30916 7.558437 -10.433533 -1.6363089 0.6786682 8.088238 2.534133 3.3291645 -2.809853 -2.019886 3.63752 10.099361 -2.0076077 -0.3667636 0.81878275 2.8225195 -8.5093975 -1.5845947 4.2990847 -3.421736 -4.072853 -0.37099004 3.7080817 4.3311095 4.255783 7.5638356 0.29440528 0.41904217 0.4444676 2.4146996 5.118805 2.5127618 2.1059198 5.9788556 1.1669501 -5.9597993 3.769687 8.538489 2.9900384 1.6258007 2.260995 -3.2239485 2.7066226 4.520895 2.8680215 0.09369394 -0.033747286 -5.580236 -1.0029051 4.5096684 -1.1166811 -3.6817582 -0.35476524 -6.2757277 1.4450868 -6.1204777 -3.1302173 3.9191902 -7.9354587 -6.032786 -7.08153 1.3271487 -0.37750906 1.9529262 5.795618 2.2386093 4.130677 -2.4364533 0.1511341 1.9914745 8.681588 -0.0702274 -4.205569 -7.4734125 -4.9802957 -3.9695234 -3.8007684 1.1786427 1.3804253 -1.7883708 -0.5330839 -0.9423427 -3.996974 -7.171567 5.8294683 4.7091026 -4.1176887 4.1441474 3.223975 3.8573291 6.0394735 -7.7125354 -3.45498 0.8833614 -3.9564452 -1.7547278 -4.7383237 -1.5819556 -4.089254 -1.065358 1.6190028 -3.9470463 5.0666122 1.9521929 -0.40559155 -2.5086973 -1.3241483 0.7864928 7.2489114 -0.46673793 1.5624933 -2.9395323 1.5042872 -3.004266 -7.534781 -3.190068 0.56289136 5.3192987 5.430041 -7.2930517 -5.6996984 -2.7122862 7.569496 3.180783 -0.41196024 -3.0705967 13.389224 -1.7111348 -2.4778087 -13.283217 4.3622212 -4.920022 -0.11525227 8.185125	Pravastatin lactone is a delta-lactone, a fatty acid ester, a member of hexahydronaphthalenes and a polyketide. It derives from a mevastatin and a (S)-2-methylbutyric acid.
90658462	-0.43584347 1.6182715 0.6194679 -2.881697 1.6706489 -4.2869115 -0.37087023 1.3086195 -2.7929108 1.9410884 2.3105555 -4.6204286 0.6330202 0.17118397 0.7490212 -1.0500287 -0.0048163235 -1.1523752 -4.525966 2.51052 -4.068909 -3.0082266 -2.146193 -6.0288577 -1.6486235 3.735602 1.5789876 3.9845524 -2.4859521 -4.1322365 -1.1148554 -1.6337867 0.10689216 4.8414726 3.1409206 2.8160148 -3.371848 4.4450636 0.7200515 5.010814 -1.0407623 -2.1298196 -0.11845365 1.6824379 -4.5179496 -0.16575152 0.6242296 0.985588 -0.90537 3.5018046 2.7895923 0.620336 1.4427505 2.884941 3.8278484 -1.3911157 1.6769791 1.7409991 -0.17647946 -1.4312255 -1.2738118 -4.2284107 2.842834 5.269364 -1.8064604 0.9496973 0.4548658 1.2230679 -1.2582757 -0.26864457 0.84662044 1.3699791 -3.3168454 1.1736238 -1.6467961 -0.59557736 -2.5911562 -0.45328197 -0.22300962 0.873466 -4.2847576 -0.5581463 -1.2634317 4.0293827 1.5903212 -2.5343716 -1.1472678 1.7352706 2.8113308 0.002894953 -0.32736087 1.923319 0.9440296 2.2452419 -0.07361815 -0.46733096 -0.528642 -1.2358443 -0.16033638 2.130193 0.96198946 2.6487467 -1.3293455 -0.588673 -1.3172158 -0.059920758 -1.1726446 1.5821095 0.09942782 4.40294 -3.0433404 -0.7223184 -3.3629804 -0.06888807 -1.0517122 -2.6464531 0.47902894 2.5034058 2.6933992 3.9514775 2.1768117 2.301856 -2.0364814 -1.0827997 1.7405403 -3.6769235 5.3001513 4.06554 -1.9464438 1.2982583 4.28276 -0.121367514 -2.6415384 3.8444297 1.8301673 -0.8176601 -0.9145624 -0.1692007 6.573342 0.39395255 -1.6867983 -0.44315696 1.3342088 4.076543 5.8443613 -4.5694804 -1.6485622 3.6125548 -3.4282374 0.87294036 0.28306076 -0.20702013 -2.6269126 1.8500654 -1.0626743 -0.3404568 2.0753694 2.8626025 4.837297 -1.4494457 -5.715762 1.1481173 -2.011659 -3.3949466 1.9118104 -1.6637068 4.239305 4.2300916 -2.598116 1.1059908 -0.61649525 2.7663815 0.17896499 1.0313574 -0.08344317 -1.5449582 7.1085167 4.2834616 -5.6209626 -6.2454467 2.93558 -1.5663021 -2.2980642 1.3689107 3.7057805 2.4149377 -2.415669 -1.3446002 2.5278814 3.4822147 3.9936283 3.9438615 0.3058587 -2.4731836 -1.5982261 1.2498076 0.027388752 1.2322841 2.5389116 -1.4158283 -2.8324785 -1.650131 1.2797937 2.6699207 -1.4496869 -2.3041434 1.7088697 0.7788199 2.2848973 0.99698615 -1.302732 0.7101629 1.0413007 -1.3654015 2.613639 1.374833 -4.5140986 -0.05860579 2.7832618 -1.1770864 -1.1443719 2.3672156 -2.4044516 2.1155117 -7.085761 0.5672332 -1.3337048 1.1405425 -2.4338062 2.8946023 0.45598918 1.6995921 -4.015783 -1.6692969 0.59013563 0.7927097 2.7751436 0.039312016 -0.7453217 0.5885956 1.0936561 0.49823827 1.4375943 -1.2026944 1.0738355 -1.2158301 1.9011232 -2.4621153 -2.62761 1.7817894 3.3103757 0.92158866 -0.5706555 2.14956 -1.09113 -0.7970022 4.178949 -4.038383 -0.9434483 -0.35263446 1.559636 -2.795643 -2.4452002 -2.2934108 1.1893593 0.9282497 4.0080132 -0.03890626 4.9995728 -1.2807894 -1.0906391 -1.0753261 2.8957162 3.7042973 3.4556465 0.69528115 -0.5466122 -1.1795179 0.47198933 -2.8453383 -2.7374206 -1.2039099 -0.82368946 1.1917596 4.111347 0.9543786 0.8208288 0.32678849 2.5064805 1.0017715 6.082505 -0.01970639 2.384409 -1.7031068 -0.42740482 -3.0912611 0.48436368 0.20161065 3.5648806 0.5631578	N-hydroxy-L-dihomomethionine is an N-hydroxy-L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxydihomomethionine. It is a conjugate acid of a N-hydroxy-L-dihomomethioninate.
135857541	1.9522488 15.148484 2.1489909 -0.08020264 3.7946594 -22.688202 -0.98279107 7.836477 14.120967 5.0313277 5.7243257 -11.316879 -8.641991 15.777421 4.9734 -4.0436945 4.744492 -4.2578416 -29.285736 11.612437 -12.432382 -16.018742 -15.430147 -5.3732715 -13.347959 2.539575 -2.1209211 9.087018 0.20229447 -9.836695 1.4965619 0.058004245 3.8301444 9.738275 20.592903 1.5917213 -0.3440104 10.294127 1.4634813 -3.7720022 -10.632216 3.6990604 -3.7840495 -4.767699 -8.293774 0.8825816 3.502997 3.1236658 0.630517 10.878233 14.130662 -4.8915205 9.52445 4.433555 15.13359 -3.731813 -3.009977 0.36593658 -9.260707 -4.8264685 3.4563427 -5.7519474 4.2479906 6.1234965 -6.181472 0.49329042 4.0007515 5.6298647 1.7977139 -4.4283166 1.7265123 4.289549 -14.808407 3.4807813 -0.73029184 -1.8820659 -16.98422 12.407456 3.1499007 5.199129 -7.0022283 -10.29786 -1.3412794 4.402303 -0.037076503 -0.70332354 12.984515 5.002382 8.508224 -7.769392 -3.589324 -2.2176752 2.2233186 -0.128071 -6.428077 -0.7004641 10.904235 0.44068983 3.2910504 -2.1607523 7.478836 1.460938 -14.653837 0.1670309 7.889897 -0.20815022 4.1781416 -0.6568608 3.1554644 10.26571 -11.735134 0.3078831 -0.7989002 -3.0758662 18.863573 -4.952047 -1.3967738 0.6914527 14.579199 8.640797 14.54806 -0.55967456 -21.700653 -2.4070172 9.190668 -18.850098 23.090298 9.814275 -7.2384567 13.567157 3.8284602 3.2306821 -16.01906 15.257462 26.369324 4.173615 10.561023 -1.922203 17.572868 16.824656 -1.376948 -4.419469 2.9077475 8.442816 22.960457 -6.3507743 -5.6447062 21.664494 -17.125143 1.3278251 13.410479 4.358674 -21.297638 -0.19442731 -2.1945555 4.8924413 19.618486 12.208614 15.903631 -8.846155 -11.126942 1.946837 -16.886719 -3.917591 6.289527 -10.063721 29.05033 8.376963 -11.0693 -2.3360035 8.036711 8.02636 10.7948265 -7.0306625 -0.0727306 -2.3126879 13.040078 6.6042304 6.3160286 2.918046 -8.097196 1.2644597 -6.271401 -4.445256 6.2701497 -6.2797985 1.4695834 -5.101901 2.0559053 -5.6466894 12.158068 6.7838817 1.8661498 1.8263448 -5.223762 5.4470034 0.5663701 -4.5658274 -3.3743238 -0.52012646 -1.7586807 -6.657772 8.371507 14.886655 7.1287823 5.008563 -0.43365988 -3.9799078 7.4030128 10.515501 3.5332026 1.6344922 -5.282489 5.2369413 -3.8251736 9.223854 2.331076 6.057392 5.162727 -4.7858524 -3.6029212 -14.182897 -3.9078233 4.981421 -7.33408 -12.910138 -6.1582294 -5.534156 5.6849866 -3.1638365 -1.6093047 7.042493 1.450172 0.6093737 -2.964341 -0.21926895 14.076828 -2.3191392 -5.603709 -5.387006 0.7232245 -7.071408 -5.501996 -3.4495697 10.042199 0.37291345 3.1359036 -5.543248 -0.00022314489 -3.7014594 7.1625786 5.2200646 0.7588119 4.8356924 4.295978 11.826679 -1.0604783 -17.700827 -5.8193674 0.35576922 -6.174771 -3.8618956 -0.57783085 1.7803583 2.3396957 -3.5695908 4.379255 3.2296507 5.5083466 -0.69226104 1.2932513 4.9732785 5.755549 -3.6060457 17.858343 9.657605 3.42256 -10.373068 3.1230004 5.11133 4.242624 -8.745502 -3.3343754 0.17202549 8.462324 -10.770659 -4.074062 -8.343592 7.7014146 -2.241291 4.100973 -3.7396379 15.693848 -6.0461817 3.3589199 -11.540844 -5.449652 0.47454366 3.0224445 5.39384	GDP-6-deoxy-alpha-D-altrose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-6-deoxy-alpha-D-altrose; major species at pH 7.3. It is a conjugate base of a GDP-6-deoxy-alpha-D-altrose.
688575	-2.124534 4.15798 -0.73436975 -4.5625224 1.29485 -6.9420605 -4.3398104 3.299226 -4.264682 1.7658236 4.376156 -4.886018 0.7843962 1.4698443 1.662842 -2.0786335 0.5314968 0.05198286 -7.7751756 3.8014183 -5.236347 -2.3537807 -0.09042931 -4.9561625 1.3016701 0.054575235 -0.44837925 3.5863621 -2.4994118 -5.182734 -0.4632625 -2.3386858 1.9278008 2.5669198 -0.08416449 3.9764366 0.91177404 2.8879602 0.66504073 2.6037626 -2.6918993 2.0045469 0.836864 -2.9974985 -3.0473962 -1.1876658 4.9717226 -1.155881 -2.6485012 3.9215798 5.328573 1.0701587 1.8378205 1.7369316 -0.9971192 -1.4072628 -1.0275334 -1.9183353 -3.595095 -0.7776236 -0.6625553 -0.53446025 2.3535426 1.5633252 -3.0696037 2.8742952 0.8545284 0.87286425 -2.0326 2.1449442 0.23886055 3.7259169 -2.6384969 0.81938493 -3.1545603 0.044245902 -2.965385 3.154965 3.220382 6.005489 -0.9385466 -2.847229 -0.05051995 0.86707336 0.39495817 -1.3814921 1.5815593 -0.051323324 5.67883 -0.97417647 -1.4625415 -4.801578 -2.171618 2.5643516 1.1897863 1.6458127 0.24899103 -0.015865363 -6.055415 1.0750322 -1.5756773 -1.1273267 -2.983061 -2.2307935 1.3571994 -1.2730601 -0.036688924 -3.0871704 1.1660073 1.0988848 -3.604709 -3.9014716 -3.8026633 -1.332571 4.912982 -2.832858 2.850166 1.9647977 0.9244826 4.997747 0.85024494 -1.4813989 -4.878046 -1.1866404 6.554375 -4.755737 3.9760232 6.5902433 -0.11725773 0.39417267 5.4095926 1.3881053 -5.2599483 2.031105 5.562907 1.7508254 -3.628555 -4.3755016 2.9285579 3.0061696 -1.5537634 -0.7778677 1.0683192 3.511731 9.189894 -5.704495 -2.076911 2.927115 -5.7887177 1.4644654 7.997881 -3.8509274 -8.177415 2.1453857 -1.5953736 0.267591 3.177166 0.5510152 1.7539935 -6.034685 -1.6207291 -1.9131281 -3.7519922 -2.8287494 4.55545 -3.4850829 8.990927 2.515492 -2.480362 -2.393465 -1.082624 -0.78836405 4.2848535 -1.1296688 2.7597673 -3.2419202 6.3918333 1.5446439 -6.8882537 -2.9741893 6.597946 -1.1715953 -4.8341427 0.43708372 4.2074943 1.9921327 -4.6269 1.2074339 -1.1761116 1.089968 7.1577373 -0.9583531 0.04111472 -2.7133973 -4.3971367 -0.98230886 2.972104 1.1944547 -0.62889177 -2.1371095 -0.034009747 -8.247848 2.1862037 2.3084126 0.5648619 0.8789063 1.5024779 -1.1138223 5.1498737 3.3366065 0.009020224 5.583944 0.4488454 1.6102569 3.3955398 2.265657 -3.5286472 2.7165744 0.77017343 -1.9206913 1.9591378 -4.1457176 -5.745883 -1.228481 -6.509924 1.4746944 2.836372 -0.79809 -0.7641482 -0.5473858 0.8502091 7.7559204 -0.30418423 -3.0650764 -1.8707366 0.47402716 -0.64396054 0.7908296 1.2043368 -1.7198149 1.3799515 -3.0424023 -1.8300335 -0.81149256 0.022629654 -1.7667484 1.65098 -0.7217734 -4.295573 3.1325421 2.9072952 5.5585546 3.006495 -0.5845208 -3.9915714 0.39280373 4.451207 -3.597642 1.2199596 -3.8367958 -1.6251514 -3.3302827 -2.624586 3.0706809 -3.0829945 -0.6548326 -0.11408294 2.3717198 2.4214382 1.7740588 0.7934465 -0.7253441 1.5037789 5.6364956 8.513075 -2.5859375 1.6272354 3.765836 0.70276386 -0.070705846 -6.1287622 -5.5183187 -2.5835075 5.5053873 4.491791 -2.597928 3.4056153 -0.37807408 4.476158 -1.3475806 3.9290924 -0.43810198 5.515869 -2.4603827 1.1493064 -4.732618 0.8988153 0.49666166 1.7811154 3.4731128	L-serine 2-naphthylamide is an L-serine derivative that is the amide obtained by formal condensation of the carboxy group of L-serine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-serine derivative.
66509130	-1.6929309 6.1843133 0.7588711 -2.7815113 -3.550159 -7.186705 -3.5388725 1.3998474 -2.322727 1.2748597 4.660321 -5.268813 -2.2790449 3.1510797 0.1419931 0.12015298 -0.030725006 -1.0324601 -9.944917 3.0658062 -5.2579217 -4.461659 -1.7628744 -3.3431532 -3.1407974 2.222241 1.9309814 3.4127295 -1.6336738 -5.013656 1.4172611 -3.6581686 -1.6749389 3.3949442 5.3278313 4.1562715 -1.0963279 2.9455483 -2.967278 2.031961 -2.639106 -1.7592049 -1.5863049 -1.3515737 -2.7841704 1.6464292 0.44984037 2.7819092 -2.13067 5.1567736 3.9311938 1.4959408 2.2571871 0.9316462 2.608704 0.86813825 1.573071 3.169312 -1.7535783 -2.238951 0.19872451 -4.7879047 4.196533 4.1631384 -1.5901234 0.10546814 3.6481268 0.5950602 -1.5832752 -0.7809266 1.7655798 4.3032527 -2.4759917 0.7783836 -2.9005551 0.3100276 -3.1152077 2.0246253 0.95268834 3.3272817 -3.5131876 -2.8829238 0.70482296 1.9557276 1.8711818 -4.1184587 2.7344508 2.2210364 5.6353436 0.23071948 -0.44500318 -3.30951 -0.19996789 0.5504801 1.681637 3.7126203 -0.28333086 1.3503617 -2.5269907 0.6546238 3.4528716 0.28072286 -3.5507398 -3.9728045 0.9042105 -2.7673085 -3.3915167 5.33815 0.513468 -0.7379559 -2.4969633 -3.5640302 -3.044069 -1.2227442 2.5468574 -1.6812524 -3.6586306 2.8539069 2.4863713 3.5209746 2.264805 2.9181187 -4.713296 0.31213534 1.3538007 -2.749525 3.937666 6.075166 -3.278092 0.5841768 2.577877 2.760178 -3.2711546 1.5886247 4.9389815 -2.3999648 -1.0772012 -1.3710227 6.9497237 0.3214327 -2.3613708 -0.73041475 0.7435244 3.7192612 5.7307386 -5.5654244 -0.7456703 2.6857812 -1.5215575 -0.01825434 1.3226612 -0.25354627 -6.5092425 1.6680906 1.8861815 1.252413 3.274278 3.4089315 4.7673845 -1.5721276 -3.3203719 1.2127343 -0.6109102 -2.8371832 2.4692628 1.1407301 5.8716435 -0.80369186 -0.22759397 2.23179 -0.33799738 5.89549 1.2801806 -2.7374966 -3.0996633 1.3228818 6.73476 5.317081 -2.708424 -6.007126 -2.381606 -1.0904303 -5.396149 1.8169409 2.0027883 -0.074830025 0.4267294 -0.6870637 3.6837213 2.162608 2.5640826 4.196092 1.1553159 -1.2714511 1.4026182 2.3230906 1.9329872 1.3206885 0.03449414 -1.1787999 0.24020326 1.7685201 2.531996 1.3195294 4.2069526 0.23440912 -1.9003924 -0.25402302 2.759247 -0.055580363 4.0541453 -0.5913668 0.007983381 0.9160887 -1.7289976 1.7773988 -0.6678812 0.57349485 3.3129108 -2.7000918 -1.5835848 0.979773 0.68217087 2.6984458 -3.506049 -0.0339939 -2.6369011 1.8919705 -3.4198756 4.1769805 -0.033931598 1.5605683 -0.5469621 0.6406235 3.2470124 -4.388381 1.1275783 -0.10964379 -4.198588 -3.0482063 -1.1268274 -1.1599492 1.7921854 -2.0291898 5.992763 2.3645995 -3.2788606 -1.0460622 -1.4432323 3.0399797 3.3353062 1.9616802 0.8454462 4.5449414 0.85741943 -2.4246128 1.9631141 -1.4949985 -1.4273825 2.7784622 1.8805948 -2.454863 -0.18167183 -1.250872 0.027186446 1.3880396 3.4785576 0.46414626 4.224319 -2.7594922 1.9003924 -1.4587485 -4.7319093 -0.9218353 5.412149 6.1671963 -0.583767 -1.9882116 1.8488771 0.86033666 -1.5153366 1.304306 0.2953164 2.5746691 7.1020136 -0.67459196 -2.7229288 1.0620843 4.868696 3.1033654 1.7541553 -0.7985541 5.8045416 -5.9722986 -1.4719156 -4.1443133 -3.4480338 0.55365103 2.9124193 1.4158278	D-glucose-(13)C6 is a D-glucose in which the six carbon atoms have been replaced by the (13)C isotope. It has a role as a bacterial metabolite and a fungal metabolite. It is a D-glucose and a (13)C-modified compound.
669	0.8417259 4.9755716 -0.14938198 -0.7378051 -0.6741865 -5.4987264 0.47113395 2.5217097 0.9093584 2.1928906 3.0331364 -2.3837438 0.09324832 0.89689463 -0.03419569 -0.9487723 0.9855936 -0.24841256 -6.6045732 3.2764635 -3.1697967 -4.5541854 -3.573554 -2.145978 -3.6997588 0.4183481 1.0154631 3.0376437 -1.560837 -2.2351744 -0.43663403 -0.5546467 0.10639367 2.0986824 3.5464184 2.426925 0.5506086 2.8490412 -0.5211133 0.4692021 -1.4298294 1.3994868 -1.5597808 -2.4153514 -3.6571858 0.9411277 1.3597639 0.1609346 -0.89005107 1.5965257 4.1618366 0.19531767 1.766176 2.3751447 3.8273888 -0.7400143 0.044284433 0.08175673 -1.852984 -2.7329218 0.460455 -2.8664281 3.5828888 4.733899 -1.6652739 1.3778821 1.7328563 -0.65101635 1.8465328 1.1089034 0.7758494 2.9335268 -4.6155167 1.5310068 -0.3199891 0.36641115 -3.7978077 1.4471917 0.89695734 1.7533956 -1.5429177 -1.6779624 -0.6824724 0.59346 0.027476817 -1.5372486 3.4317408 1.4214692 4.0917535 -0.8542804 -1.0566474 -0.6342467 1.1963896 0.5556967 -1.1994113 1.4846958 3.7363567 -1.0340312 0.9143308 -0.080401555 3.6393013 1.7481107 -3.1804097 -2.4046278 -1.4090401 -1.6572659 -1.0524981 0.49709016 1.3987508 2.6891248 -2.3646479 -2.1318886 -2.3814557 0.55332017 2.2383015 -0.7378105 -1.0232497 0.718573 1.7718588 2.1709387 2.525201 1.303482 -5.2178464 0.1517591 1.1898948 -3.1635575 4.6300097 4.601371 -0.7511725 2.898218 3.040424 1.6817455 -4.271892 3.318597 5.385119 -0.4769647 1.8884759 0.21521132 6.7497354 2.184978 -0.8181138 -0.42175323 -1.1331985 3.0132194 5.4949512 -6.451063 -0.6579535 4.3296857 -3.2321427 1.4197665 2.2799633 0.5107996 -5.5432277 0.47343603 0.38031858 1.761582 4.487291 4.5073247 4.838208 -1.7498008 -3.9143827 0.9414525 -3.437993 -1.9723103 1.2963793 -1.6100315 5.7745185 1.1550208 -3.6854308 0.27004293 1.8191441 4.851022 2.3910742 -0.7690744 -1.6655254 -1.2760354 6.60703 3.8651886 -0.25930703 -2.6868815 -0.4196086 -0.5364054 -3.286933 0.75780034 2.765379 0.8524265 0.25311786 -0.2660172 1.0723671 0.42722252 2.3915932 4.392096 1.8666831 -2.0442111 -0.024658188 1.8114786 2.446325 0.62128896 -1.8632708 -0.7923165 -3.0881555 -0.8166132 3.2211394 2.517211 1.4222851 0.6519568 -0.013737351 0.95268154 2.293447 3.109931 1.7672071 -0.62164927 -0.66774076 -0.48020792 -0.09781015 1.4396349 -2.0990272 1.5339353 4.576826 -0.3811053 -2.3105023 0.843709 -1.0601547 2.6121986 -3.3155785 -1.374659 -1.8202134 2.1158707 -1.6581341 1.2603692 0.86486816 2.694283 -1.9596508 -0.31905535 0.2761627 -1.0067782 2.2603538 -1.3639572 -2.5189617 -1.8301508 0.48158187 1.2890421 0.807157 -1.561233 3.5571089 -0.56397223 -1.9385858 -0.89720845 0.07119438 0.483584 1.672067 0.75931954 0.09869714 1.0370228 -0.30287164 0.07485551 0.36318278 -3.657876 -0.3793445 1.1305571 -0.06401552 -2.1288676 -0.19908483 -1.047098 1.5169015 -0.20907624 2.1251516 -0.44024578 1.7245018 -3.1543803 0.15925525 1.0168818 0.96376187 -2.0884073 3.834072 3.5365944 -1.4756205 -3.859185 0.5531286 0.703381 0.44506454 -0.70834845 -2.0911756 0.23968513 2.890305 -2.7427363 0.62558454 0.012548253 2.1693678 0.00125058 2.8993835 -2.1195676 2.5207796 -2.665058 -0.19970801 -2.9043303 -1.990491 1.0258626 3.0695455 2.048167	2-hydroxy-3-oxobutyl phosphate is an oxoalkyl phosphate, a hydroxyalkyl phosphate and a secondary alpha-hydroxy ketone. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite.
16248	1.074316 2.203566 -1.549084 -3.3260865 0.12878078 -1.2193346 -3.0103998 1.5395446 -0.5716589 0.87927794 5.6342564 -4.9940825 2.3139737 6.7147884 2.9701498 -1.684375 3.0801926 -2.7755203 -7.4149237 4.077636 -2.0536294 -3.5869153 -1.5435233 -3.472314 -1.3596886 0.7182272 0.6390805 5.7082696 -2.5983763 -5.690124 0.7082486 -0.14047146 1.4782183 7.1153126 1.3260711 4.7875466 -1.0495661 4.062074 1.0845702 0.1718717 0.15121506 2.9092927 0.7421903 -3.1570313 0.06320545 -1.5730748 5.3181725 -2.7884161 2.0883262 3.9041963 4.0635295 -2.6580932 1.8079917 3.473081 2.1742 -0.17421737 0.30155033 -1.6973624 -2.0626626 -0.49540478 -1.6458468 -0.91319746 0.6603664 2.7729979 -2.8245268 0.58309627 -0.55132306 1.637147 -1.0595012 1.5418466 1.5585227 1.7960665 -3.8634968 -0.6920959 -2.534056 -0.32258272 -5.3059897 1.1244718 4.9338574 4.5075626 -0.80666775 -0.7102346 0.4407952 2.8756747 0.29436958 -1.4397811 -1.0328083 -0.6497808 3.8619404 -1.5280237 -4.2345676 0.43726325 0.004210105 2.9537628 1.2234623 1.3559642 2.2206123 0.9657258 -0.3019029 1.1101978 -0.6079949 -4.389128 -2.4114766 0.35021898 0.3392155 0.11710194 -0.059100382 -5.110321 0.85466975 3.478243 -2.5656853 -1.7693543 -3.928172 -1.250046 1.230582 -2.2833965 2.5679812 1.970008 0.38803607 2.7331274 1.8210267 0.3911322 -0.6786379 -2.6778858 4.392254 -5.9000263 6.6430826 0.83912224 -0.864963 2.9827118 3.337339 0.120969355 -5.8613586 3.606861 2.78436 1.722937 -0.80572116 0.066798866 4.370161 5.7381625 -2.2450202 -1.8086962 -3.3994446 1.4853215 5.689731 -5.712497 -1.5046192 2.4286532 -4.442014 1.4423381 1.3783394 -0.57772994 -7.4928303 1.6779976 -0.48160136 -1.1989719 0.79312897 1.3965471 1.2582762 -4.980668 -4.1747594 -0.19431534 -4.6381454 -2.257535 3.4783528 -2.1142762 4.0901165 6.9837046 -2.865205 -1.1823426 -0.23499964 1.148138 3.5517187 0.21480772 0.6458215 -2.6534007 4.919464 4.41841 -2.4133546 -0.80349416 3.353027 0.48039812 -1.2512152 0.3745403 1.5929987 -0.1931831 -5.3333063 1.9162859 -1.2846088 1.7525567 3.6594136 -0.16277888 -0.4485268 -2.2290552 -1.6935787 -2.1583574 -1.2825218 -1.880682 1.2465212 -1.1012583 -0.44280696 -3.3610265 1.2686336 2.1649156 -3.1112833 -0.110367976 -0.7756586 -0.10553515 3.0711036 2.035395 -2.156857 3.615418 1.313529 1.9949855 2.740144 2.4293447 -2.4248853 4.196869 -0.10036663 -0.6938733 0.9342531 -3.0854633 -4.898905 -1.0354197 -5.1950336 -0.28947115 6.1022325 -1.8022244 0.0126790535 -2.2679508 2.7088606 6.8417244 -1.4135292 -3.8601303 -1.1785847 1.7667266 -1.069844 0.29032898 1.1089406 0.74594164 2.7381322 -0.85334736 1.0183966 -1.4561 -1.6464837 -2.2473292 3.693324 0.037555676 -2.8065805 1.5660014 -0.75005424 3.6591737 4.0967317 -1.3423027 -2.9543605 -0.3597323 2.2076888 -1.9991913 0.8959665 -3.7625823 1.5264703 -1.0038565 -4.852248 0.22481939 -4.276198 1.8986046 0.59969306 0.33710393 1.2639508 2.9460368 1.4571569 -2.5870452 2.8953412 5.1364985 4.81388 -6.7125144 2.7367456 3.1072457 1.0248344 -1.6118095 -5.780251 -4.434963 -4.0962486 4.5029364 3.5934892 -1.2434214 2.8613205 0.86238235 3.5892708 0.03821876 3.6728363 1.2986084 3.9909925 -3.9260101 -0.2845509 -4.4793496 -0.8380663 2.5970697 -0.5056463 1.6935159	Methiocarb is a carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfanyl)phenol with the carboxy group of methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a molluscicide, an acaricide, an agrochemical, an avicide, a xenobiotic, an environmental contaminant and an insecticide. It is a carbamate ester and an aryl sulfide. It derives from a methylcarbamic acid and a 3,5-dimethyl-4-(methylsulfanyl)phenol.
68841	0.781693 5.1276255 -0.9362852 -0.86340714 0.3741189 -5.3635406 0.95821524 3.0941153 0.40450066 1.2864981 2.885218 -3.547174 -0.42368895 0.8319103 -0.83115983 -0.9301541 0.17990386 0.012527637 -6.8010645 4.0375137 -3.5947506 -4.1297836 -3.5602126 -2.0390213 -3.120925 1.0472896 -0.35072392 1.2303942 -1.6894222 -2.740569 -0.38796455 0.23708008 1.3809162 2.786537 3.3679562 2.3285828 -0.118045986 3.1727726 0.21265002 0.9114889 -2.4043033 1.4802716 -1.9259188 -2.077989 -4.520954 1.2573493 1.0139433 0.34891653 -1.4389251 1.0849679 3.517215 0.48458755 0.6430789 1.9525104 3.3563297 -0.52396786 -0.25791383 0.06318247 -1.8411348 -3.0415182 0.1311194 -3.1620216 4.0382643 5.342983 -2.3283272 2.0219784 1.3965838 0.5289086 1.3512759 1.5618759 0.7744373 2.8411396 -4.261831 0.88850117 -0.6077056 0.27706194 -2.9805763 1.9430805 0.03038752 2.6652546 -1.7066008 -2.0138338 -0.6255321 1.1863875 0.045116752 -1.4390677 2.2487786 2.210176 3.2432122 -0.8346994 -1.3182645 -0.5047896 0.73059016 0.6674844 -1.4998021 1.262375 3.3466947 -1.5471687 0.6041912 0.38138884 3.4723647 2.1310613 -2.824776 -1.7648484 -1.4561536 -2.0095177 0.17436564 0.25986 0.7200604 1.8465668 -1.943405 -2.0617304 -2.116837 0.17555392 1.9318249 -0.58541363 0.17205386 0.35932696 1.9984082 2.0452063 1.8431785 0.6801011 -6.569471 -0.033917964 1.1496521 -2.2501402 4.590893 4.2816024 -1.0454696 1.6355884 3.1046207 1.5528657 -3.133269 3.026754 5.6743393 -0.2604737 1.9062977 0.27808416 6.3654704 1.1566598 0.01765244 0.18429598 -0.16683632 2.379983 6.236709 -4.982533 -1.9451156 5.363296 -3.3892224 1.7768358 3.4522705 0.08912395 -4.8164854 0.30621278 -0.56008106 2.8941836 5.1241007 4.343252 4.030931 -1.6917838 -3.0616086 0.3553741 -3.508616 -1.4899689 1.0112998 -3.3397458 6.9607987 1.288676 -2.5453494 -0.300125 1.5164924 3.0571 2.8761976 -1.1970147 -1.0380262 -0.9731101 7.2949934 2.277022 -0.518732 -2.3793569 0.3893518 -1.340874 -3.3049912 -0.26539138 3.6738322 1.9223073 0.87577164 -1.4712081 1.6204808 0.08063993 2.9736319 3.775802 2.4680078 -2.60825 -1.1275163 2.1636014 1.7958953 0.5206424 -1.5624102 -1.6435659 -4.4106274 -1.3537923 2.7839687 2.0007644 1.406538 0.75606066 0.9574459 0.41397431 2.45306 3.1094427 1.2538348 0.34482446 -0.8537132 -0.04388894 0.74860644 1.0541024 -1.9804413 1.7766409 5.109679 -0.12107915 -2.7871976 0.061941307 -1.5942402 2.9216838 -4.0443873 -1.7775681 -3.0163836 1.126327 -2.1601934 1.0307332 0.38692373 3.4197474 -2.4692216 -0.3255433 -0.6626763 -0.36847097 2.8781056 -1.118204 -1.4382567 -1.6725354 0.58796716 0.37691188 0.019353472 -0.6241838 2.3833053 -1.7584327 -1.9436611 -1.4601916 0.22851889 0.14984128 2.2851584 1.0519415 -0.6311698 0.8903321 -0.5813619 1.1690193 1.2093046 -4.804519 -0.01380904 1.0415134 -0.62213147 -2.281723 0.19800699 -0.5023847 2.288713 -1.1251576 3.222773 -0.5319475 1.5025504 -2.6282709 -1.0417324 1.6813172 2.2943866 -1.7033479 4.022145 2.924011 -1.3150922 -3.967343 -0.2704862 -0.2563358 0.2748501 -2.3596478 -1.4456904 0.094423264 2.923394 -3.3292053 1.5138718 -0.1338672 1.8763041 -0.87638474 3.6797826 -3.3119442 2.4152067 -2.1699154 -0.16325182 -2.4177604 -1.6312207 1.2889911 3.026578 2.608819	O-phospho-L-serine is the L-enantiomer of O-phosphoserine. It has a role as an EC 1.4.7.1 [glutamate synthase (ferredoxin)] inhibitor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, an EC 2.5.1.49 (O-acetylhomoserine aminocarboxypropyltransferase) inhibitor, an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor and a mouse metabolite. It is a conjugate acid of an O-phosphonato-L-serine(2-). It is an enantiomer of an O-phospho-D-serine.
132526302	5.8935413 2.60743 -1.0006728 -1.9562478 -5.032902 -1.9141438 -4.6015477 -2.128687 1.6182698 6.7089815 6.5816774 -4.7987037 -2.8042502 10.036968 1.3820919 1.8715836 11.486254 -1.3205401 -6.8872123 3.8938408 -3.6791673 -8.385127 -8.214248 0.9553164 -7.2364974 2.8117585 -0.33939978 12.569186 -0.064864695 -5.923909 3.1208062 1.9608968 -2.872279 4.594958 10.860689 -2.8367524 -1.7461652 5.131244 -5.3198566 -1.6672611 -6.68894 3.2776113 11.333781 -2.3961096 -0.046806343 -2.02918 1.4677448 -1.5437841 -2.1201713 3.5527437 4.587695 -5.799739 2.4288654 -2.5025544 1.4020534 8.773113 -1.3841923 8.213096 -1.913018 1.2518109 6.5300627 -6.1807475 -3.2645848 12.7216015 -3.1368263 -3.3437326 1.9878128 4.2236433 1.9139245 -4.035859 -6.232002 0.73640084 -6.2759047 -1.2532585 5.241914 -3.9271586 -0.32774347 9.121957 3.0407677 4.752279 -4.095172 -1.3164314 -0.8119898 8.247455 1.9540823 -7.179224 4.322371 -5.0026007 11.164815 -4.0967574 4.8406153 -1.3324218 -4.1765623 1.9044719 -3.0304046 6.019393 -1.9817877 2.006751 -3.8900292 -2.01085 2.8852232 -9.638037 -7.188363 1.7550771 6.143563 4.8345723 -5.6796246 -7.8646464 -6.034771 7.9255743 -5.864632 4.194239 4.60724 -1.1968706 8.460697 -5.77914 0.5718369 -0.855552 4.795112 6.700572 0.520699 4.1645794 -2.779198 -1.4085875 7.4551806 -9.921725 8.396687 1.7004548 -2.7574015 8.1996765 0.8773604 1.6432703 -10.031103 2.9859865 8.501701 3.4228249 5.2065187 3.2000494 7.836244 6.2489614 -4.680172 0.5866942 0.51135135 2.1630843 -1.8802459 -4.0582085 -6.483942 5.4531374 -2.9168491 -0.36151823 -5.4397316 -0.6898839 -4.860641 2.1977792 4.3085656 -1.6542174 3.8208175 3.545879 5.602717 -3.6459355 -4.9683914 1.2844049 -5.6600194 -2.4627244 -11.024758 -0.62232214 8.814293 2.9709294 -4.7397375 -2.8699007 0.54668444 5.1120152 0.24482328 1.3261535 -4.721744 -1.6363957 -2.2511802 6.3533278 -2.1778247 2.7999852 -4.8766794 4.4020314 -6.856043 -0.23576123 3.957942 -1.3971932 -2.2654753 1.3546925 1.4301531 1.4495537 6.1067805 4.9118633 4.10492 -5.5307207 4.580379 0.43851745 5.53026 -1.2577701 2.8433719 4.4502296 4.0462866 3.0006394 4.609105 7.5079346 5.291499 4.5045185 4.2923026 0.4154869 1.0310717 5.16637 1.2954396 -3.3857107 -4.7891726 -6.1779284 1.8335352 1.7406605 2.5692677 -3.4487352 -0.33999604 2.9727407 4.5658712 -5.062445 -3.0564291 -1.0040141 1.7672733 -7.1079516 -3.720693 0.43658906 0.53224427 6.0433717 -1.0916715 -1.83889 3.8422518 -1.0489105 1.603976 3.2680392 1.326699 0.65282303 -2.0475633 -8.476437 -4.5014853 -1.1579489 -5.1058397 2.5399773 -6.123 -1.6801058 -1.3180857 5.589685 -1.9865745 -6.2678146 2.3734877 0.6288364 -1.091353 3.6800332 0.4741815 7.583237 3.9370573 -3.0967984 1.6870608 1.2546953 -8.0486555 2.499087 -4.995575 -1.0364524 -4.3266644 -4.366223 1.1618959 -2.6237807 4.9566007 -1.4352771 -0.28032655 -2.7684486 -4.0860286 6.615623 5.5817347 -2.75314 -3.610999 -0.11080535 -4.175761 -5.5328803 -9.500449 -4.104501 -1.2772893 1.5704987 -1.3364193 -6.1380305 -10.140985 -1.8804384 8.365626 4.4415326 2.195622 -3.132314 11.328332 1.8264974 -4.777299 -10.659964 0.7884511 -3.196054 1.4766362 5.5719852	Hydropyrenol is a tetracyclic diterpenoid, isolated from Streptomyces avermitilis host carrying the sclav_p0765 gene. It is a carbopolycyclic compound, a tertiary alcohol and a tetracyclic diterpenoid.
4129546	1.290261 7.9963737 -4.501144 -3.279496 -0.68221194 -6.0219736 -7.3815894 1.4761384 -4.6360765 0.78180087 4.0169773 -4.6294417 0.052131332 6.54902 1.068235 0.69213253 2.728146 2.1599362 -5.52717 5.2225747 -5.38457 -0.28212512 -1.950951 -6.0940933 -0.85505736 -0.22830439 -1.5812522 7.4104347 -1.5189164 -2.4427838 -1.2219483 -1.5571536 3.9598022 3.9917412 0.0044684075 4.0163007 2.8135757 0.8281825 -1.9656329 0.8561032 -4.484578 0.50088525 3.8695583 -1.9882811 -2.1934743 -1.9267102 7.2187743 -6.175226 -1.9620495 -0.76390225 4.454666 1.0248239 3.2753568 1.0330468 -1.8647915 1.7255237 -2.13871 -2.3065517 -4.173844 -1.6606392 -0.37051955 -1.0513299 0.24851787 4.6888285 -2.2544372 2.9141455 -0.69279593 1.8875945 -1.8988452 2.3830395 0.7871351 6.719104 -1.0317708 -2.532345 -1.1113042 -2.927345 -3.0875483 5.353459 7.5419106 6.735133 0.68829983 -3.6137915 0.47990525 2.417671 -0.52233 -4.192948 0.7614076 -0.46297216 10.429458 -1.8152101 -2.0076745 -6.745951 -2.3144746 3.1088612 -2.3989556 5.0073023 -3.6036856 0.13524362 -6.7055273 0.5527313 0.9282642 -6.362902 -6.0444474 -3.4484687 2.9129338 0.107856646 -2.9978032 -2.7953107 -0.7033398 2.5107055 -1.1038731 -5.9767346 -3.1404161 -2.0611053 5.0754385 -3.9939828 2.4819539 2.5904505 -0.055280864 4.7743654 0.84952825 -3.001957 -4.387505 0.6477465 6.292067 -5.542791 6.5591974 5.44535 0.41507685 2.0736687 4.302638 0.16763565 -9.230439 3.5829952 7.368617 1.8435378 -0.794528 -2.2273848 1.8021687 2.3988473 -2.5861883 0.9090005 1.6267469 3.0508823 6.3043036 -6.0900187 -3.4704628 4.147749 -5.1024714 2.227304 5.20949 -5.149764 -7.029279 0.95164734 -0.0914617 -1.0985267 4.4720273 0.030647516 -0.34034783 -5.7311296 -0.67007315 -0.9260633 -7.3009505 -3.536138 -1.5752317 -5.5302324 10.618746 3.2525063 -1.3437175 -3.5276713 -3.833213 -1.8145039 6.9345574 -0.5880267 2.3312864 -3.4335573 2.4509537 0.9947307 -6.1494164 -0.13438213 7.145883 0.2495489 -5.1911607 -2.539942 5.559939 0.6739133 -5.290455 2.8418143 -2.046864 0.8371361 10.014964 -0.3487463 2.62369 -3.6862075 -5.4480357 -2.1332657 3.441906 -1.5456431 -1.6205668 -1.131288 4.2213235 -7.4780216 3.578225 1.5273485 2.7936282 2.5086026 1.4562955 -2.499265 5.0869513 2.8858213 0.4710065 5.2481737 2.0851634 2.954356 5.4610915 1.2207193 -1.9440209 -0.91261643 -2.218443 -1.3393886 5.8200483 -7.4802837 -4.3666267 -4.165916 -5.8366528 -1.2170804 3.4851553 -3.5757527 -0.32408687 -1.8083452 3.4249315 5.789315 2.7016747 -0.5662421 0.07266516 1.0081128 -2.5765545 1.4611228 0.25515676 0.61561584 -0.97054875 -7.4816628 -3.8359804 2.0835648 -3.012313 -2.201988 2.9891524 1.9067312 -4.819975 1.417192 3.7237015 6.859529 3.770008 -1.5195638 -5.453664 -0.9379324 4.817341 -1.8147538 2.0247881 -4.762388 -2.013086 -1.2410309 -4.497186 2.8764212 -6.722345 -2.7820215 -1.2199323 0.8673111 2.3240056 3.7201128 1.1908394 -1.5297825 0.6380711 7.9139605 9.340551 -6.139901 1.0229346 2.6125517 -6.3113704 -2.559458 -8.921888 -4.918359 -4.3413453 4.8934684 1.6699445 -2.644991 2.6054285 -0.09952819 2.089781 -1.3269279 2.670663 0.10539313 5.0939856 -4.483086 1.2515297 -4.4932404 0.28789914 1.5017853 1.1768048 2.0670805	Clopidogrel carboxylic acid is a thienopyridine that is 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylacetic acid substituted by a 2-chlorophenyl group at position 2. It is a metabolite of the drug clopidogrel. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of monochlorobenzenes, a thienopyridine, a monocarboxylic acid and a tertiary amino compound.
21676223	-3.1045926 1.924278 -1.835782 -1.0683156 1.0140398 -7.637398 -5.104701 1.0552727 -0.56194764 1.6827819 6.8867903 -7.8910704 0.78382635 11.179656 7.1396985 1.094893 4.1442986 0.64713407 -10.2157 5.8375463 -2.0106559 -4.6218414 -1.1721616 -5.516241 -0.16635233 1.2995977 -1.0353541 9.205368 -0.2569429 -1.2805781 3.510708 -2.8885448 5.2884674 5.273693 1.1199033 1.6822786 0.73105246 2.6522374 -1.0108949 -4.0709286 -4.310159 2.9203484 1.1419959 -4.8006735 3.8288236 -6.836045 7.1403365 -4.9645557 1.6042215 6.780329 5.5124307 -2.837872 4.20866 2.8083372 0.22265038 3.1859093 -6.9135327 -1.325805 -2.9325466 -0.54774487 -3.2255485 -2.0295367 -4.3366823 3.91791 0.15798166 -4.0786004 2.298109 2.2042813 -0.22671172 1.9591435 1.9099504 -0.25027904 0.77315557 1.9445379 -0.52695036 -4.207752 -8.635431 10.759243 7.8978167 4.9114084 1.2367389 -3.2534773 0.5200287 0.03292989 1.0801505 -3.1599934 -0.44789493 -5.040137 10.737942 -3.4629934 -0.8973436 -5.0057707 -1.0829043 -0.22543989 0.08590693 0.8315581 1.618051 1.2305341 -3.9857564 -1.1691908 1.1748375 -7.924519 -7.939584 -2.140275 6.257354 3.238074 -1.2799927 -6.0539603 2.5399334 0.85788673 -3.6946661 -1.6076577 -1.6624308 -1.3781549 8.879193 -5.367432 0.6115122 -0.704708 3.4849637 5.975188 3.9659083 1.2694793 -4.0590096 -1.2927629 8.833142 -9.412321 5.78581 6.1847706 -4.827533 2.1438577 0.71998197 1.3661174 -8.238821 0.031018347 10.04375 7.140139 -0.08845879 -2.655205 3.489226 6.974793 -2.9952383 -0.9061345 -0.09471893 3.7319841 7.8160353 -6.7809677 -1.2947574 -0.6297834 -7.1452065 1.7193934 5.9691763 -2.4581153 -12.015233 2.4876633 -1.7766808 3.1489294 7.1300583 -0.67757666 0.24641427 -7.632094 -5.125554 -0.3659207 -1.6249102 -2.856567 6.209014 -1.7190144 10.359051 4.929029 -3.1224818 -5.9203405 -0.6277708 1.9140322 6.4193263 -2.500565 1.0392143 -2.3232765 2.822385 3.1807437 -4.284869 4.10967 2.1792793 -0.40398914 -8.930437 -3.4880283 4.1214232 -1.9292009 -3.6269057 0.5860104 0.345745 2.2518578 3.3027723 -2.8086085 0.5817352 1.5242939 -5.770367 -0.11987579 4.037261 -3.28504 0.4222873 0.07544018 3.8257983 -6.057871 2.7349014 3.8904774 0.94460064 -1.4869522 -2.5900273 -1.8995628 3.282702 2.3782365 -0.9366373 3.8609965 0.5178305 -3.9135406 3.5798564 2.7308307 0.09713688 2.5766006 -1.6963068 -3.376248 4.826064 -9.005221 -6.2091904 -1.2890654 -5.0947714 -3.5364945 4.3572607 -2.0397732 0.50029933 -3.4436805 4.811229 7.2512493 3.5389764 -1.2686502 -2.4481049 0.9699899 -2.5941663 2.4894862 -1.8486053 -3.18938 -0.33316833 -6.8659315 -5.397608 0.92074597 1.5540714 -2.0708039 3.2197614 -0.62689656 -3.4902406 -0.41298443 1.9266347 7.9908347 2.8716562 2.9543152 -3.4348218 -0.17675641 2.9829195 -6.7137218 -1.1475769 -4.375563 -1.8593253 -5.1573324 -4.294379 2.5760472 -8.679061 -1.2141398 -1.7881365 1.04097 0.72645545 5.3155103 1.8769109 -4.899099 0.114588566 8.747369 9.680893 -3.883074 4.348664 5.5548534 1.4272988 -0.2069929 -10.254608 -5.9301076 -4.8976536 7.4612474 6.4548297 -5.5830617 1.0543766 -1.6738815 8.025125 1.4067594 -0.47124672 0.86462015 8.063324 -1.4850246 2.946169 -5.041616 2.3013403 -4.9844007 1.756325 5.499534	Lespedezol D1 is a member of the class of pterocarpans that is (6aR,11aR)-3,9-dihydroxypterocarpan in which the hydrogen at position 8 has been replaced by a methoxy group. It is a member of pterocarpans, an organic heterotetracyclic compound and an aromatic ether. It derives from a (6aR,11aR)-3,9-dihydroxypterocarpan.
76617	0.87774605 1.5690973 1.390927 -6.303079 3.247955 -5.5656867 -3.5405462 5.2302876 -5.465586 2.7446742 5.948923 -9.5617075 2.1342826 2.1831613 2.108479 -2.5877874 0.1897251 4.282651 -8.9692 0.15945101 -5.2218447 -5.021846 1.3723564 -12.475261 0.25326046 6.1661434 -0.10510236 7.7739973 -5.808973 -3.4577851 0.21005577 -3.971427 0.681677 4.815969 2.9411938 5.031229 -3.5836668 10.425248 -1.5951383 3.9069147 -2.9717202 -7.0762563 0.46086246 -4.0963 -5.494443 -1.1910461 1.3378308 0.5826497 1.1896783 7.793834 6.1664762 2.926226 4.1545725 5.119854 1.3554381 -4.0454187 -1.8016803 -2.9522772 0.14071706 -2.105201 -4.062888 -8.765348 -0.07211224 8.990541 6.200248 -1.0448767 -1.5396146 -1.2813717 0.9179823 0.23140149 1.1772426 -2.1104112 -2.6731465 4.854861 -2.5504708 -1.9390911 -1.7797415 7.8339047 3.525168 2.766031 -3.2129354 -2.231338 0.36525577 4.398813 1.6826845 -0.08857344 2.8848104 0.3926343 11.8685665 -5.369652 1.9942303 2.7522402 3.183526 -2.1275637 1.6838648 -1.0808977 1.123891 0.72360206 0.9327321 6.1679535 3.9781065 0.8829306 -6.0188603 -0.7271578 -3.8930514 4.9652877 1.829068 -0.44690102 3.593002 5.5602746 -4.6626744 3.4843495 -5.9660845 -1.3420691 3.6022615 -3.0545168 1.0150508 1.1294829 4.9886193 9.540363 9.552013 2.8647883 -7.24524 -1.7560922 6.0832195 -12.325927 5.0460696 9.609472 0.9392342 3.68732 8.92432 -5.134105 -5.255979 1.0734984 8.197055 0.69970554 3.0098712 1.1698186 10.558325 1.3857429 -7.1432567 0.8636379 -0.5913416 4.2386513 11.106711 -13.08482 -4.39745 6.57691 -8.126632 2.490532 6.240675 -1.7138995 -9.387093 2.6366367 -6.0919256 4.416027 6.0156903 7.229971 9.13518 -3.2826436 -6.699741 1.2516693 -4.2428036 -6.564487 8.730235 0.43122673 7.0926948 7.3953695 -2.6083324 2.7867248 2.4307845 6.609111 1.5399356 -0.09994387 -0.6992116 -1.6753217 10.40182 3.0335839 -11.088157 -7.7002544 3.2097344 0.78536236 -6.686289 -0.75944555 7.563171 2.4491167 -3.4823613 1.4199567 3.0583534 8.038291 3.945621 7.7816978 -2.7661319 -0.0030373335 -3.4400263 0.65552104 1.2168667 4.276017 3.4696736 -0.17029497 -3.8387787 -4.334488 3.2146437 2.4421256 -0.695224 -6.906024 -0.1812347 -0.6737907 1.3082967 1.2699668 -3.5809462 2.00584 4.530842 -7.1157084 1.7594928 -1.1139572 -6.067717 0.30937412 5.037915 -4.4632745 -1.947496 0.005781278 -6.12105 1.916646 -14.979363 1.3392022 -0.86066157 -1.9302125 -5.4088893 2.402468 0.74827963 4.896777 -2.4527745 -4.116309 -1.5274142 0.9871669 6.5529904 1.5144917 -1.0064936 0.65472496 -0.40919775 -4.204526 1.3234499 -1.0911404 2.8726692 1.825886 3.4175415 -2.2941504 -3.6341405 5.6038284 4.2603755 2.0896206 -0.47719294 2.150641 -0.86538386 -2.816694 4.691793 -6.974918 -5.131297 -6.1162643 1.1400303 -5.541175 -3.3471093 -1.2426231 0.034699887 -0.44846338 0.29952714 -5.199994 5.5147233 0.8373068 -3.260718 -4.410743 0.31092858 6.2503037 3.411387 5.5755405 -1.6784567 -0.32179004 5.9797215 -3.5114348 -6.1738267 -4.631921 -4.3800497 0.2724403 8.975335 1.1325132 3.452819 -0.39900538 7.0595784 4.577657 5.9195704 2.3974218 5.7391467 -0.11154693 3.0208392 -6.93637 5.674103 -2.6728992 3.2487328 4.8407393	Cardol is resorcinol substituted at position 5 by a pentadecyl chain. It has a role as an EC 1.1.5.3 (glycerol-3-phosphate dehydrogenase) inhibitor.
65907	2.8742292 11.750572 -2.6967068 -5.785365 -7.0242167 -14.130453 -6.86807 -1.7042857 4.422517 5.178101 12.042789 -10.162234 -5.5239 19.886276 6.462233 1.9003116 16.269571 1.6404294 -23.799963 13.130791 -4.2850213 -13.122578 -6.323662 -5.91728 -6.1208577 -2.6431987 -1.1501122 20.346998 -1.5347747 -5.685054 3.7670517 -3.1960225 3.2398481 12.2152605 13.204265 2.3453012 -3.3222382 10.4156885 -3.280976 -5.5147977 -7.0281487 5.6722355 2.9136124 -9.723278 3.046673 -4.7141695 7.914 -6.1635494 1.0708274 13.026917 11.198355 -7.2344575 7.1857595 3.651197 2.706715 7.194695 -9.821109 1.9214697 -9.219614 -3.037079 0.86219484 -5.4384804 -6.363468 14.464881 -4.807631 -4.7887897 3.746351 8.579368 -1.0509381 3.3875408 -0.4102052 0.4000235 -7.096081 1.850421 0.51365954 -7.5420375 -14.222822 21.374943 12.549223 14.598347 -9.950279 -8.652298 -2.6204305 6.651783 2.5042226 -8.839893 3.1360888 -7.6608844 20.01502 -8.431996 -1.0492903 -1.9131448 -4.3798084 2.125779 -5.2203035 8.587886 1.763442 2.1165712 -2.8555288 -2.8692467 6.4283485 -15.414333 -17.861206 -4.5173025 12.674696 4.5950613 -3.5202737 -9.461185 -3.4498444 6.4234576 -8.274668 -1.0429105 1.0708218 -1.0764755 20.782272 -9.833711 -0.48247802 -0.010581069 9.103626 9.154039 6.935794 3.599634 -12.415224 -2.3925655 13.937192 -18.446198 16.805368 7.516373 -10.023956 8.762377 3.5577297 1.8820888 -22.705534 10.927244 23.002518 8.836128 6.1237006 -1.2515414 11.589788 17.990265 -8.300375 -2.570734 -5.2286434 4.7393928 15.050142 -8.071911 -10.537389 11.914079 -12.249863 3.2215633 9.495676 0.84790635 -21.407242 4.422937 -3.4153283 4.9477654 15.804373 6.216325 5.152491 -10.068648 -14.4754715 0.6119684 -9.9383 -3.0914848 3.7911437 -9.228655 27.181955 12.199788 -12.150672 -7.7455196 1.6265293 7.698639 9.97142 -4.9229984 -2.672931 -1.7714581 8.727686 9.776015 -4.8904314 5.1864147 -1.917408 -0.029685088 -13.261484 -2.088805 4.125802 -6.784645 -6.748793 5.282895 1.648566 1.7919252 5.298049 5.252621 3.5654624 0.41376856 -6.658465 1.7691841 7.5270376 -5.766658 0.9279542 4.1816854 4.502516 -7.301395 5.8458853 11.771851 8.1700535 2.5260308 1.1917841 -1.2991958 5.440422 9.420923 1.672797 4.9294896 -4.9450817 -4.2894726 2.3761873 2.704889 2.6068316 2.655192 -0.51401776 -1.729722 4.2080092 -10.054009 -2.3550248 2.1586425 -9.562813 -8.614023 0.75098944 -3.9357283 3.763875 -2.2896748 6.9668093 7.490143 4.4657745 -0.90353984 -2.3514135 3.5278063 -0.5810264 -0.46111873 -6.512098 -9.881309 -2.7456608 -10.825709 -10.380914 -0.8232089 1.5861795 -4.7925625 3.098133 -0.0042442717 -3.812314 -3.9833808 5.4210896 7.1183248 3.9354072 2.8212628 -0.042968757 2.989251 4.670791 -13.971955 2.3691776 -2.8821306 -7.7082844 -8.831472 -7.5205836 1.4446876 -6.0005903 -2.2292233 2.591758 1.9351841 5.637755 3.000583 4.899152 -4.256237 -0.18146084 12.462433 18.803038 1.2884004 3.7513971 -0.21349093 -0.045277447 -2.461709 -18.049938 -10.06715 -10.158346 9.786685 8.612474 -13.198742 -1.6011798 -2.945081 13.9236555 2.0808458 0.8573047 -5.4419966 21.653732 -4.0917397 1.7886659 -15.857551 3.1935585 -4.9239306 5.806639 12.777866	Nemorubicin is a member of morpholines, an anthracycline antibiotic, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin.
12544	6.567396 6.111251 -1.4912667 -5.1337028 -3.5757527 -8.833039 -4.028904 2.541875 1.1566489 9.777522 5.88831 -8.363166 -1.5366858 6.920231 0.9952988 0.048888043 10.1589985 -3.3936777 -12.104044 7.699659 -9.499174 -11.406326 -9.557388 -5.1779222 -10.215765 5.269932 5.023989 16.337973 -2.2689805 -9.237464 0.6933835 1.4382918 -1.3239063 9.59024 12.616467 1.4530782 -2.3291261 7.759458 -5.4901724 3.9990187 -8.682354 0.6343859 10.282857 0.12116417 -5.862169 -1.7458464 2.9419334 0.3165715 -2.6117465 8.446557 6.334438 -3.376926 7.2518864 -0.30551928 5.06375 4.7943006 1.6512446 7.6540136 -1.1767392 -2.0141237 6.918317 -8.749224 -0.12975943 12.605038 -5.336225 -2.4654925 3.9004414 5.1887994 3.2542806 -5.3804574 -4.5013566 5.026173 -8.829591 1.3916323 3.1721344 -6.8243814 -5.2755857 8.560763 3.8532186 4.5789304 -5.7849717 -4.588217 -2.6975367 9.748441 3.992433 -9.064545 5.2578163 -2.723812 13.716545 -5.2961125 4.558414 -0.67507696 -2.682299 4.442576 -2.6884406 5.1493697 0.0028433502 -0.14995402 -4.3655868 -2.8303187 2.7776806 -6.7626886 -10.811283 -0.36031136 6.282681 4.620775 -10.360849 -6.8987184 -6.383271 10.55821 -10.997818 2.4771094 4.665726 -0.36116937 7.6996856 -8.056885 -0.54795665 2.2037995 6.0297103 9.725911 5.400459 2.996269 -6.3445787 -2.7886555 7.0988364 -13.055362 12.444423 6.742377 -7.0480933 8.823939 6.1035957 2.3463657 -11.315112 4.3776584 10.157374 0.6764652 6.029449 3.603442 13.620395 7.8383384 -7.050503 1.1173646 2.477556 6.9646344 4.149555 -7.3185315 -8.271746 8.772636 -7.390618 1.3126619 -1.3471999 -1.7689165 -8.053709 2.6827505 4.3550744 -2.4125075 10.727976 7.079831 10.573467 -4.2794743 -13.08661 1.2387662 -8.694614 -5.4541993 -11.187849 -4.7803288 13.021287 4.515269 -8.606856 -2.7668552 -1.6870095 5.1067014 2.819169 2.7663283 -3.1441078 -3.5714571 4.738858 13.030717 -5.5123825 -0.72990197 -1.3733685 5.323301 -8.545047 2.5444283 7.066986 1.871374 -0.7112247 -2.8821702 3.671498 5.5432234 10.018083 9.572805 5.0803432 -7.789632 1.3793448 4.5676794 7.706338 3.0954742 3.9906266 3.729758 2.3209434 2.0366402 7.573821 9.171869 4.043535 3.8076818 3.976337 0.6817373 2.8715966 7.58883 1.7566341 -1.8270092 -6.679333 -7.0141416 2.5119026 3.7858 -1.2066935 -5.402891 0.5631494 -0.78004 4.161162 -3.9589436 -5.5562305 3.178775 -2.320731 -7.542905 -6.62267 3.6380467 -2.6889706 7.4181848 0.4000086 -1.795228 0.9257206 -0.52479434 2.3304424 4.3084664 7.2173724 0.9415612 -1.7070023 -8.386164 -5.6028795 -1.1630636 -4.197969 2.7710378 -3.4325633 -1.278058 -1.7673126 3.9452927 -4.243972 -5.1559315 7.618311 1.443953 -3.7074735 4.0875587 -0.3879277 7.78904 8.105599 -6.291038 -0.98730457 2.326894 -5.6176224 -1.3598411 -4.521892 0.5450423 -4.036478 -2.9817514 3.4152784 -2.4331038 8.238669 -2.367393 -3.4769943 -1.4226719 -1.2515049 6.2182965 11.114053 0.42315856 -2.5277796 -4.2346725 -2.6409292 -6.7788124 -8.992459 -3.0053809 2.9912133 -0.51875407 2.8663888 -9.396234 -11.929789 -2.6692412 12.138339 2.835496 5.8662233 -4.145024 15.351875 -0.35863072 -4.665836 -15.453912 2.146185 -2.4706185 5.0092993 6.4266906	Glycochenodeoxycholic acid is a bile acid glycine conjugate having 3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl as the bile acid component. It has a role as a human metabolite. It derives from a chenodeoxycholic acid. It is a conjugate acid of a glycochenodeoxycholate.
41384	0.6285968 3.9115353 -1.4093657 -1.4166082 -0.7115613 -1.6627986 -2.2300665 2.0183792 -5.8295217 4.2580757 8.13918 -6.8474946 2.5803194 3.7961562 4.0728073 -4.1689854 4.4027987 -0.25814995 -10.306391 2.8255894 -4.0731316 -5.103054 -0.74493724 -6.703626 -2.0051541 3.8640397 -2.0062754 9.298574 -0.98785305 -9.275036 0.99694777 -2.554615 -1.0391389 8.240828 4.9329605 3.0419538 -2.214859 8.686614 1.0824183 0.13509545 -3.1361027 -1.3088416 3.129994 -6.809316 -3.198683 -1.4303416 3.9371867 -4.3992033 1.4364852 2.8802323 6.3991714 -2.3333259 5.0042534 5.2711964 2.058958 1.5458908 -0.10757752 -2.9881024 -2.5171504 -2.342411 -2.479649 -3.3580294 -0.3182084 10.987308 -0.6860225 1.0725424 1.3459907 -1.7050394 -0.811696 0.58776486 -2.081978 -0.5801473 -5.9618635 1.9493976 -1.0044702 -0.43383032 -1.5664499 6.5877376 6.2615957 4.564535 -1.8552383 -0.27108318 -0.9762532 5.2770658 1.8030356 -2.6813576 1.4241078 -1.9800887 9.609305 -2.5587227 1.0933089 0.4557302 -1.1869758 -0.65523803 -0.06248229 3.1029642 1.857398 0.34946132 1.7338957 0.9122331 1.3914347 -5.3321342 -3.7406495 0.35831305 -1.3475267 5.241124 1.131208 -4.5286975 -0.49428314 6.250153 -5.560073 1.1747093 -6.192944 -3.723546 2.914567 -0.6973229 0.4540022 2.5827792 2.3632092 7.327247 4.3596315 1.9164962 -2.6846573 -0.37489143 6.7835937 -12.522646 8.519713 5.8434286 0.71750176 6.6052737 8.29144 -3.5581439 -10.056692 5.575083 7.683346 4.062771 0.85680044 -0.4557826 6.938398 4.1464376 -5.9543676 1.161162 -1.8318639 2.3103049 6.9155083 -8.430711 -3.6249375 4.0301347 -5.2362857 1.4484705 2.2472348 -3.7376537 -10.138362 3.8172152 -2.3823516 -1.363291 3.0738058 1.480079 5.7545605 -6.094473 -5.3597555 1.2566642 -5.679053 -3.7366238 2.53935 -1.3125044 9.848374 9.901722 -5.6896615 1.193433 2.460163 5.9565797 2.0522947 2.912025 0.45453817 -3.330224 5.644784 4.248803 -9.179513 -3.7792678 2.974785 1.1054151 -6.97468 0.24727629 4.287788 1.5798767 -8.810563 5.539619 0.07778826 3.4275277 4.7243323 4.6120167 -0.28519452 -1.0307187 1.5053822 -2.663045 4.2384434 1.0330467 2.1237173 2.119483 1.6937746 -4.791622 2.932659 4.0961447 1.0249262 -1.8628584 1.879335 -0.27988654 0.9725802 3.2831504 -3.835757 4.5144773 4.598635 -5.1480308 6.4611254 1.7777767 -4.105567 2.880372 2.412802 1.3638053 1.7192688 -4.1795707 -5.156042 0.7215561 -9.228495 -1.8962834 2.3902335 -1.7957503 -0.1399012 0.9065292 5.1047735 6.762473 -1.0662957 -3.6769023 0.9328052 3.99086 0.7043287 -0.19648045 -2.3558433 -1.5150402 -0.47920817 -2.0645666 -1.2453494 0.45358938 -3.2147453 -2.263891 4.7905655 0.3911708 -6.623917 1.0695369 2.826513 2.0269258 4.002905 1.790172 -1.4438137 -0.488451 4.6628 -4.5034637 -1.051485 -5.4756346 1.1215945 -1.4900956 -4.657297 -0.90726817 -0.818534 0.7810922 1.4520701 -2.011965 6.291865 2.2685125 0.19222617 -4.696746 3.0541718 8.449246 7.5080447 -2.8839025 -0.94851136 3.817162 2.753468 -5.31996 -10.570516 -5.5250826 -5.477336 4.36377 5.2021546 0.3230306 2.9229908 -1.0644276 5.7940693 3.3042557 6.443497 1.3931224 8.673279 -1.9139372 2.6145318 -9.024852 3.3325803 1.2728657 3.9896507 3.9317584	Carbosulfan is a member of 1-benzofurans and a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide, an agrochemical and a nematicide.
9548791	0.718414 2.5270665 -1.2803465 0.91420424 -4.273439 -0.7530782 1.7683408 0.88269395 0.10523344 2.004133 3.8459558 -2.088567 1.3105174 0.0062636137 0.6097556 -2.9730463 0.065364495 -1.2858214 -3.4516234 2.111171 -3.5053346 -1.3144498 -2.8075418 1.0256801 -3.4131613 0.3324735 -1.5451227 0.07684672 -0.5639651 -2.836667 -2.522527 -1.3333738 1.107085 3.2125351 2.4528978 0.73450136 -0.2647351 -0.19733638 2.7694373 2.0470448 -1.7208575 -1.3687797 -0.18195125 -0.76944315 -1.3123722 2.0517325 3.0783727 -2.116887 -4.6845765 -2.2805514 4.36146 -0.5494447 1.4004983 2.7978632 3.0356693 3.091 -0.85238695 -0.29406804 -2.1251724 -0.12639928 3.3442214 -0.39477205 -0.49266896 0.28163636 -2.4198487 2.2302666 1.9423407 1.9549823 -0.48429555 0.60132277 1.1211473 0.21262573 -2.8095012 -0.9942055 -0.15592042 -1.1970663 -1.047352 -0.2274335 2.2453 2.1300094 -0.8965757 -2.9798362 -0.9619825 2.60578 -0.73755735 -1.7872877 0.18401025 1.5236918 1.7342067 0.6560066 -0.14397286 -1.0360838 -0.55276775 0.4713259 -2.6478536 2.0300653 4.677908 -2.2550557 -0.9861241 0.17696944 2.4235444 -0.6174978 -2.732774 0.47918865 0.2660825 -1.6895192 0.73995996 0.75172806 0.41122243 2.281659 -2.3055778 1.2720925 1.2179786 0.6703225 -0.09404148 3.0143623 -1.2789172 -3.511352 1.8393154 0.3145479 0.44978267 -1.44837 -3.4627786 -1.6874747 -0.83348256 -0.6342542 2.0079195 0.75279933 0.43923062 1.4305229 0.5412972 -0.85292274 -2.2431846 0.14658397 2.0784693 -0.5292442 4.6793714 -0.7435614 3.364258 0.5942906 0.84984267 0.3510457 0.63060725 1.7825661 3.3057756 -0.5386174 -2.8322062 3.7288072 1.1330758 -1.7246946 0.7293241 -0.5972842 -2.545547 -1.0600817 0.2613485 1.242093 2.7977061 0.93637735 -0.4774499 0.46556515 0.45276755 0.63164806 -3.5792909 2.1199307 1.2693775 -3.7236357 4.073183 1.9064834 -3.3680604 0.0150114 1.1600137 0.33674872 0.71449524 -0.54127806 1.424423 0.14188686 3.414042 1.6608818 1.6664327 0.02443254 -1.2683313 0.9843141 -1.1590672 -1.0382707 -1.1709692 1.0011326 -2.8294423 2.1883235 2.4718423 -0.6182936 2.851862 4.008146 1.8871938 0.041174576 -0.7379414 1.9596766 3.340201 -0.8015755 0.86629844 -0.28123745 -2.0783405 -1.8814706 3.1896372 4.310403 -0.2507785 -0.023410946 0.8531751 -0.7874754 1.4186983 3.175414 -0.79481816 2.339139 0.9821375 1.0613323 2.920521 -0.76511633 -2.0934758 1.4990103 1.886058 2.654405 1.8655323 -3.9780672 0.079408646 1.8294951 -2.331679 -2.5408747 0.6087407 -2.1946073 0.608689 -0.21776322 0.85953254 3.2782478 1.1621827 1.4942033 1.7629107 0.025130361 -0.5834419 0.3567396 0.91586393 -0.38220912 1.0152723 -3.18845 -2.7126734 0.83587116 -1.4834527 -1.9799087 2.5848126 0.33346385 -2.9289615 -0.7513091 1.041142 0.93250155 2.79217 3.2224374 0.6457124 1.5399954 -0.40607905 -1.1592606 0.7538006 -0.57734823 0.61524034 0.47197068 -1.2272935 0.9989599 0.5262133 -2.5419967 0.608864 0.4187777 3.366381 -0.20611373 0.45586511 2.1571836 1.3151704 1.9246324 2.0849369 -1.3176322 2.77717 1.2379671 0.04757425 -1.1174061 0.4254532 -1.9760894 -3.6089664 0.6924582 5.2343965 -2.822984 -2.5445487 1.2397053 0.45724177 1.7351446 4.490097 -2.3478172 2.3645334 -2.7180443 1.38944 -0.54692507 -1.276422 1.3690494 2.66852 -1.3070898	Hydrogen dimolybdate is a monovalent inorganic anion that consists of dimolybdic acid where one of the two OH groups has been deprotonated. It is a molybdenum oxoanion and a monovalent inorganic anion. It is a conjugate base of a dimolybdic acid. It is a conjugate acid of a dimolybdate(2-).
441281	-4.0038834 8.798817 -5.081953 -4.501592 0.87968946 -5.839498 -11.637681 5.088559 -5.0088854 3.6402254 9.821721 -10.476567 -1.1255398 13.830642 2.4995792 -5.737895 1.7241378 1.1257588 -14.40566 6.148279 -7.316914 -0.23527843 -2.9026291 -6.233051 -2.4216268 -1.1401036 -3.483695 9.21196 -1.5285082 -10.094887 -0.8744481 -3.7042727 1.9138756 7.235667 4.013429 5.8568783 5.0690346 4.6185217 -2.7562182 -3.8468242 -4.817568 0.9359938 1.8233268 -6.4750924 -9.013122 -1.7431753 10.80269 -5.6586227 0.97118574 2.5351412 9.382058 -2.4262245 5.6280465 1.5842931 -4.004323 -2.494174 -4.1323185 -7.6945553 -10.759378 -2.2557201 -1.0061706 0.2805338 1.3940026 6.53409 -0.7864562 2.5523372 -1.6973027 0.7970651 -3.1709523 4.936059 -1.0422776 3.7002368 -5.75492 0.55671275 -4.251913 0.7674673 -4.184846 9.596885 8.726249 11.381626 2.1941557 -5.121609 2.6546283 2.764886 -6.2897635 -2.402926 6.0170193 -1.28581 12.43601 -3.8585422 -4.490154 -9.369509 2.5929656 -1.1431528 -2.2002432 6.458345 -2.4665813 0.1041611 -4.8532925 2.2587857 -0.35521808 -4.920562 -8.537393 -2.374492 2.1838982 2.6751175 3.5787134 -3.168193 -2.530364 4.983349 -4.4106336 -7.5758243 -9.170443 -7.902389 12.232859 -3.9590154 5.621234 3.5100627 1.1453916 8.05471 3.7970083 -3.1751504 -9.556585 1.5072315 9.27364 -9.98725 10.765597 7.423604 1.0282135 3.7668417 9.552151 -2.5187619 -14.035792 5.118747 11.273051 4.0544686 1.1060035 -4.4633813 4.1662316 5.6563816 -4.272837 0.0130003095 -0.542388 4.4726863 12.881202 -5.2813773 -3.2984662 7.3886423 -9.895401 1.1670791 13.316685 -8.115876 -19.478558 2.042085 -3.2707567 -2.2311862 5.752562 1.8301651 2.1226742 -10.92647 -0.11731065 -1.50924 -12.216977 -3.4775338 5.691434 -7.364806 16.420256 7.0190682 -4.549398 -2.3507397 1.0933998 -1.4117665 10.718257 -0.58005655 4.4950457 -7.5016065 6.6207457 -0.77355134 -7.8402557 -1.434941 8.057652 -0.053031635 -4.5478697 -4.745809 5.180544 -1.78405 -9.318789 9.075897 -1.1804185 -0.2339404 11.910558 -0.18155646 -3.7541528 -1.8460474 -4.9326925 -3.011531 1.6425934 -2.6456041 -1.3118997 2.0432987 4.620599 -11.680324 2.6238444 3.6702151 3.771825 3.0479007 1.6610192 -4.5781374 8.713768 2.5573568 -2.4773197 8.968793 5.328226 6.0158877 4.847079 4.4858923 -1.374191 8.469357 -4.4612107 -1.5695765 5.0884576 -18.415483 -6.910211 -4.691556 -12.773676 -0.22742327 7.3338046 -9.45323 1.9453658 -4.0094805 3.4550998 11.2097225 3.6312032 -2.1797304 -1.302585 -0.7012225 -0.7515074 -0.57322425 1.5374151 1.5475742 1.3089539 -10.339481 -5.750484 -0.37914133 -1.5742463 -2.3056514 5.7729015 2.6572013 -7.078195 1.4403533 5.392344 8.798692 9.609539 0.51166904 -6.6463737 -0.14124522 6.190517 -5.867061 1.5935566 -8.726071 0.68453145 -1.2570064 -10.3641815 3.106721 -5.627427 -0.57947755 -5.168115 2.4558103 3.610271 6.972273 4.415167 -6.917631 3.1387587 11.9164095 17.816923 -6.481982 5.316088 4.598241 -3.6966507 -5.0209723 -9.468118 -10.281831 -8.601337 9.133498 5.1107235 -1.6606284 4.847667 -1.6277763 4.7200174 -1.4383336 1.6508943 2.2001107 10.302653 -9.563357 4.2787476 -8.342636 0.42512187 7.9711304 1.2816888 3.5199869	Dimenhydrinate is the diphenhydramine salt of 8-chlorotheophylline. Its effects are similar to those of diphenhydramine, but it is less potent. It was thought that by combining the antiemetic effects of diphenhydramine with the mild stimulant effects of 8-chlorotheophyline, the extreme drowsiness induced by the former would be mitigated. However, the sedation caused by diphenhydramine is considerably stronger than the stimulation caused by 8-chlorotheophylline. Dimenhydrinate is used mainly as an antiemetic in the prevention and treatment of motion sickness. It has a role as a H1-receptor antagonist and an antiemetic. It contains a diphenhydramine and an 8-chlorotheophylline(1-).
442157	-2.5932999 5.7130275 -3.4579325 -2.8652503 -1.335507 -5.921938 -9.101429 2.0650616 -0.8503303 0.29344922 7.167121 -8.990613 0.55760825 14.97904 5.2782226 -0.28514287 4.8159513 2.4444776 -11.729101 5.607258 -6.2303767 -1.9532559 -0.4509093 -5.9250064 -1.0760666 -0.0039023012 -1.8168548 10.648462 -3.6858633 -2.9019005 1.2747362 -1.2646143 4.710421 5.393942 0.9317462 3.9792814 1.8940382 2.3530757 -0.69943035 -2.037659 -2.5500467 1.4058455 0.3746754 -6.2477946 1.1935569 -2.443691 8.885895 -5.432647 2.55677 2.7043378 5.314604 -1.9846674 3.2914152 3.8796606 -2.9110837 1.50456 -3.9126682 -3.4301784 -4.599737 -3.3753772 -3.2166305 -1.9783388 -1.8540536 4.066375 -1.4004781 -1.6737444 0.5823201 1.7708119 -1.5451088 3.5389645 1.1151226 2.3928866 -0.74915814 -1.8817257 -2.0589716 -2.2806926 -5.5727477 9.870242 10.329993 9.962822 0.66404283 -4.018756 0.629274 2.318713 0.75442237 -2.667257 1.0574952 -2.8627155 12.793867 -5.1186576 -3.6953187 -6.5279207 -2.0221624 -0.91793954 1.1929586 4.911444 -0.77234775 2.3355231 -5.370338 0.67977166 -1.2015529 -7.5669613 -6.9356027 -2.7974503 4.0041065 0.22852415 -0.88350064 -4.631447 -0.22990699 1.8258749 -3.2203152 -4.833004 -2.5212178 -1.4582336 9.335961 -4.248116 1.5633848 1.3650175 4.591782 6.742793 4.0792317 -0.99092007 -7.599063 0.68985957 8.6479 -7.9505124 8.182254 7.322881 -1.0579005 2.5659127 4.761392 1.5987178 -11.452067 -0.2254574 12.185331 5.12022 -0.75324136 -3.3121707 4.290907 8.12545 -4.843683 -1.2146608 -1.5149868 4.8965206 7.398364 -8.3728895 -3.436607 1.2398803 -6.4613347 1.7040777 7.58161 -2.9859998 -15.048867 2.1956496 -2.4515495 0.7751993 5.906662 1.0524358 0.44874656 -7.6304746 -1.5802085 0.60174525 -6.603234 -4.668334 4.6900926 -7.313213 9.643737 3.314985 -1.690824 -3.7097766 -2.8890822 -0.23758107 7.4127007 -3.1386144 1.7874132 -2.7507255 2.38227 2.6147704 -3.8791604 1.6588395 5.317054 -1.4683969 -5.9857435 -2.7620811 6.6912975 -3.6029987 -5.8134313 5.676269 -1.2779331 2.7996552 8.3380375 -0.33311942 1.740797 -2.1289523 -5.064359 -1.978399 1.9019535 -3.9540787 -1.5709952 -1.816303 7.1014886 -6.2254496 3.0183136 1.2107099 -0.15930003 5.0616813 -0.18925259 -2.208795 6.7390633 3.5042052 1.1109176 6.413546 1.3457825 4.267642 4.9695873 1.3017181 -0.17212686 4.5213017 -2.695783 -1.209043 4.514506 -11.178254 -5.6940417 -4.180568 -6.896968 -2.53454 6.5207562 -4.5783434 0.5260661 -5.4813232 1.6193783 8.31364 3.2058284 -3.3104725 -0.08765179 1.2170615 -2.0163238 2.0459888 2.5443196 -1.1367822 -0.20688163 -8.612747 -5.5584702 0.12921964 1.7617255 -1.1726538 4.695501 2.2462947 -3.992677 0.60927534 4.366414 5.5798454 7.2921247 0.26573202 -5.720361 -0.5727949 3.4229999 -5.15409 1.7147577 -6.156043 -0.47724974 -3.8876288 -6.98013 6.135489 -8.425466 -0.33809522 -2.5891252 -0.47957495 1.8665195 4.544311 3.8290336 -3.3637388 -0.81684625 10.801304 12.630571 -4.9356933 4.3515077 3.179885 -1.6668718 -3.3297455 -9.4019165 -6.9136405 -6.7834897 7.730373 7.557763 -6.0237994 1.8488894 -0.1125163 4.8711686 0.01795122 2.0342689 1.3435652 9.141683 -5.739463 1.198892 -5.531818 0.25315702 -0.91362774 1.5311859 4.2052655	Alamarine is a member of the class of isoquinolinonaphthyridines that is 5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one bearing additional hydroxy, methoxy and 1-hydroxyethyl substituents at positions 2, 3 and 12. It is an isoquinolinonaphthyridine, a benzopyridoquinolizidine derivative, an alkaloid, an aromatic ether, a secondary alcohol and a member of phenols.
126456469	4.4489856 11.046452 1.7997751 -6.704438 -3.6933167 -7.008212 -7.4693785 1.6121238 -11.451586 9.341305 14.028313 -6.7737947 5.172038 4.128326 3.4401822 -4.242184 7.7887626 6.3552437 -15.012519 4.9446154 -1.0138919 -3.1091168 -0.6954026 -10.031356 -7.417401 5.6048584 4.9305634 14.024649 -5.965643 -7.2309933 -0.669155 -5.4654045 -4.7792535 4.9719934 16.88474 9.228849 0.7672704 8.365324 -0.44665545 5.325747 2.88485 -8.952646 -1.7446258 -0.30381897 -9.165871 5.1877584 0.13411143 2.202224 -3.9444606 3.8479543 8.574446 7.2091017 7.681168 6.325616 1.261206 -5.5610332 -3.1347084 2.5574005 1.8229125 -6.293439 1.10236 -9.845313 -0.99483025 11.99668 1.7965473 0.8177139 3.6603677 -0.109807566 5.340918 -12.5962305 7.341739 -0.98801255 -5.3994036 0.8849309 -1.6886812 3.8955688 -5.3302817 10.469889 5.3332915 3.6942022 -4.3103743 1.0533099 3.4640594 12.193004 2.2967024 -1.8630086 -3.6059701 -1.1330708 11.7992935 -8.696445 2.6809711 1.9423614 9.744622 -3.1929893 -2.689902 0.18651265 -2.0205398 0.8262445 -0.8096154 3.3686028 4.924718 0.32365882 -7.433499 -3.0221334 -6.8280663 6.522292 -2.8556752 3.0634406 5.7804155 6.511148 -5.9920554 -0.4139602 -13.064391 -6.9929724 -1.5153118 1.5211296 -10.433554 9.684859 6.293207 11.610194 14.907468 0.33562163 5.2400794 2.4059124 10.5544615 -20.209904 10.667913 14.868127 -8.289026 10.989207 10.470208 -7.2738233 -5.014228 1.8669405 9.862325 -6.5387826 2.7366507 -0.81982183 13.957321 5.3018594 -2.7847466 0.75227195 4.876086 6.0766296 9.759653 -17.155153 -4.99589 10.258284 -8.761982 -1.7034857 -1.5435526 -3.6711113 -12.087069 3.4779234 -0.7119486 0.8905575 -0.8560712 9.954381 16.038082 -3.4930017 -12.55918 8.169552 0.6011616 -5.3116093 10.46808 1.2577267 3.5498855 11.074863 -2.7796633 5.9721103 -1.3383168 8.819708 -0.22013795 3.4453628 -1.5323243 4.0588894 13.617548 3.598933 -6.5458465 -4.6259727 0.9058199 1.9375148 -7.8621855 -0.59213233 7.7832055 3.166267 -4.883918 -3.0714827 4.497741 6.883087 3.5900526 12.086783 2.2994747 -3.154286 4.7674913 8.670543 9.000712 3.4971004 7.229614 2.787328 1.7991891 3.038236 2.2789261 -0.8148774 4.7269073 -5.15661 0.9234257 -7.492914 5.2015033 -3.7228503 -1.9532589 4.681913 8.1672735 -10.309952 5.59118 -5.407053 2.2507591 -8.353724 7.1684837 -5.410884 -4.0389867 11.385037 -6.2401276 4.993343 -16.688679 5.6215577 -10.003838 -0.27311534 -3.8770356 6.3132906 6.26186 1.9946806 0.76197195 -4.9160886 3.5750525 -2.1434605 9.091443 -4.3319526 -9.894812 -9.9389715 -4.2171583 -2.1167538 1.2160897 -4.2796845 0.7574241 6.4056597 -4.9039683 0.2809093 -5.2812424 13.535025 10.820126 2.6256456 -0.49503815 3.1918418 4.8726745 -7.826347 12.207277 -2.3771768 -10.828739 -6.1050534 5.749566 -6.585719 -4.823834 -4.2980294 1.7096403 3.8464534 11.761076 -3.489736 9.477509 -3.2452111 -5.631457 -1.1527702 -0.8355083 2.3165038 -0.5587598 15.473227 -0.4330031 2.9702296 7.774047 -5.6657867 -9.241959 8.944182 -4.0302124 3.0903122 8.697081 7.6412835 0.4436107 -4.4245543 9.237692 9.37926 4.690031 1.1962471 5.4687557 -1.8747735 3.5744812 -0.34721532 1.6023802 2.2478063 2.4010391 1.5486552	(4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 22-positions. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is a secondary allylic alcohol, a dihydroxydocosahexaenoic acid and an omega-hydroxy fatty acid. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid.
70678800	-4.5674644 8.31078 3.1949496 0.09823285 1.0234761 -27.405622 3.0061517 -0.50655246 15.490296 5.855205 0.93444955 -7.2416153 -12.821617 9.720232 8.230678 -4.049956 5.9994707 -11.181411 -32.32443 14.970653 -9.513542 -20.055012 -13.406245 -6.3201904 -11.129078 2.1352923 2.1771133 8.652473 0.25256738 -7.639371 1.9776634 -2.0301466 3.1414824 12.605876 20.919353 1.2161765 -7.212154 13.886565 1.944668 -0.9644562 -13.644593 5.9218984 -1.5887446 2.1947129 -5.174125 -0.6340231 0.26053828 6.830593 -1.8552338 27.605522 8.931676 -2.547542 14.215655 2.8741443 18.764196 2.1792257 -7.2086043 13.141956 -5.2547846 -3.1722536 6.870748 -8.933095 0.9303399 6.95858 -10.053419 0.603896 6.3221087 5.6014743 0.14882873 -9.166918 2.185504 4.09634 -12.943055 5.5366516 -0.2340861 -9.466713 -23.280287 15.856582 1.1610932 5.610393 -11.281006 -9.670574 -6.992899 4.873467 6.3222823 -3.7268693 8.631337 3.4240222 10.615745 -4.072624 -2.2009134 -0.7112025 -1.999392 5.3925633 -2.4790816 -5.0996423 13.472056 1.79346 0.75659066 -4.0008583 9.680823 -1.1601719 -18.300043 0.56334996 12.04353 5.164083 -2.6549432 -0.14389879 2.2744513 6.252261 -13.038505 7.717192 5.22721 -3.0783532 17.807821 -11.001561 -4.0002184 7.783452 11.839649 11.923499 12.634472 3.9967098 -14.624674 -7.280444 9.566287 -24.301949 22.528318 8.943155 -15.862426 10.693505 0.48019135 4.260318 -15.484861 21.76263 25.99351 5.241914 8.400988 -5.2686896 18.868027 17.619974 -10.732869 -0.60214305 3.6625772 4.0614142 28.712442 -8.200577 -10.919599 20.596348 -15.182561 1.6425674 11.907288 3.3183079 -9.757439 3.701277 0.06655231 7.235523 22.953045 10.780314 24.434896 -5.44534 -22.463488 1.8947917 -12.267133 1.1239053 6.831867 -3.6398857 34.857056 9.807862 -15.174843 -1.3918985 12.507435 15.482912 10.559437 -1.9628074 -4.3667865 1.7346903 17.412477 17.107435 -3.7199194 -2.3927066 -13.7970705 5.4250197 -13.165334 0.3830362 1.8700092 -3.175022 3.321228 -9.361778 4.7331567 -1.121085 9.265553 8.145326 5.205628 9.411334 1.8667119 6.758988 4.0168834 1.7153947 1.9953914 2.2202373 -0.7470595 -4.4532733 8.745077 17.82481 7.3133516 0.7494297 -2.995255 1.0594757 -0.018430835 11.015835 1.3043747 -3.6180873 -10.074709 -4.310577 -5.6618476 10.741162 -1.6958513 -0.91379553 4.3014097 -7.7385645 -4.3146534 -1.2290254 -2.714237 12.075965 -4.8353643 -13.394674 -12.190992 5.3527946 6.6545362 6.4321537 0.4415918 5.4570637 3.648056 2.6537795 -3.4940886 1.542725 14.456046 -1.0087517 -19.194365 -8.566096 -4.3789635 -2.0227306 -1.4724026 -2.146355 9.407786 3.3959873 4.6296263 -10.440537 -4.1043024 -4.291395 4.054423 5.3347797 -7.329331 8.123467 6.1951456 10.559353 0.28476983 -18.360807 -7.6031013 5.1091523 -8.509069 -7.38638 3.5427659 -1.2725468 2.1727765 -6.0580325 8.6036825 7.429765 11.723755 -0.69642407 1.470384 -1.2747384 1.4852527 3.196226 20.151365 16.352139 -2.1366634 -9.033612 10.50916 7.013309 -1.6068287 -4.444282 2.5212295 3.1825497 14.067031 -12.705117 -5.5643497 -5.8585052 17.091362 5.062595 8.04561 -9.897157 22.918829 -3.2816575 4.1779227 -18.739367 -3.998738 -5.149584 11.564557 5.2294526	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc6S is an amino trisaccharide in which an alpha-L-fucosyl-(1->2)-D-galactosyl unit is linked (1->4) to a 6-sulfated N-acetyl-D-glucosamine residue. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.
86289695	0.8496126 3.27082 0.46629614 -5.2690783 -0.18102936 -8.430216 -0.83373916 3.933579 0.44123763 2.8830454 2.0737426 -7.103473 -3.0505333 2.2495685 -0.2756823 -1.3495554 1.3675877 0.001779329 -14.245491 3.8401868 -6.60843 -8.39819 -3.4112446 -9.50088 -4.7775345 5.396312 0.62271374 9.35565 -2.6538367 -5.0662737 1.7248211 -3.5327795 0.46830332 7.2496233 10.654834 3.953306 -5.0998554 11.476415 -2.8039167 4.313692 -5.8634815 -3.5210772 -0.11088984 -1.5802565 -7.3460765 -1.3615522 -1.1412269 2.928696 0.3661754 10.16945 6.174525 -0.33929506 6.4376283 2.992935 6.99178 -3.4306605 0.60371506 2.6128993 -0.48276827 -2.1263566 -0.5800928 -8.698422 1.6574514 11.355581 0.42437282 -0.54648733 1.5843409 2.0133238 2.5205474 -4.889957 -0.22385764 2.2548227 -7.564634 5.3124156 -1.1235913 -2.5737236 -6.33467 7.683781 1.3135536 3.6266851 -9.003212 -3.4509978 -1.0734484 5.70032 3.6399882 -3.3323028 3.621898 2.1573513 10.4604025 -4.9961343 -0.19091399 3.4748418 3.3867464 0.40114328 -0.8406217 -0.7944195 1.9284232 -0.10505797 3.0683532 2.1961064 5.979442 1.206836 -6.555902 -1.9184446 -1.474854 5.1338677 -1.9215729 0.0704437 0.88528 7.523371 -5.88568 3.375168 -3.4379501 -0.9869158 5.1057425 -4.4994297 -0.86447215 4.5177236 6.2159877 7.713015 8.578089 3.4765778 -7.654627 -1.4136251 3.0335653 -15.129252 9.898086 8.751343 -5.2573233 4.3900456 7.0699186 -3.2640626 -8.298394 7.087786 10.326138 -0.29764634 4.2891026 2.3724074 13.329682 4.2579355 -6.8755083 0.604012 -0.111421525 4.7714286 12.204091 -11.196375 -6.7054105 11.900624 -9.277616 1.7395767 4.4120216 0.98718786 -8.490038 3.2087815 -3.1808567 3.5420952 9.923173 9.493842 14.021914 -3.083296 -12.717652 1.3251853 -6.350426 -5.110251 3.3438349 -0.727671 12.303925 9.657883 -6.285376 3.5474281 4.4312687 8.802229 0.8571532 0.6679488 -2.5614955 -1.6750289 12.512758 7.331471 -9.085988 -8.420694 -0.5787337 0.5323046 -6.6884136 1.9568775 5.8608594 2.522488 -1.7673769 -2.1580606 3.7455952 6.2736235 5.1666303 10.147709 -0.63446486 -0.89221203 -0.1606804 2.8198452 1.6062601 5.12463 4.8101363 2.1977537 -4.2634854 0.7382189 4.4865785 7.3187447 2.6306326 -4.683218 0.3167083 -0.396497 0.06660449 2.5781825 -0.43219602 -1.6642342 -1.4049423 -7.0339775 -0.69078314 1.927255 -4.2841196 -1.6229713 5.7781696 -3.5202715 -2.8629396 2.8102555 -4.0315957 5.9711885 -12.468085 -1.3063147 -6.7529244 2.3182433 -3.420354 5.7033987 1.2702564 1.7067404 -3.3066447 -2.15874 -0.3317984 0.71152425 10.75044 0.6918635 -6.199619 -1.994578 -2.8164575 -1.7220718 0.6785604 -0.62066174 4.807082 2.1520638 1.5174203 -2.9220052 -4.0980697 0.97914624 6.3057957 0.13594477 -3.3180296 3.236616 2.4828007 0.8645386 5.1630244 -8.525317 -5.299183 -0.24618755 -2.4518995 -4.6140046 -0.5563984 -1.8435643 3.5562508 -0.37581995 3.174278 -4.3262477 7.126011 -2.2957563 -3.5618777 -2.5202696 1.9526436 1.041463 5.848042 9.569235 -2.6411958 -5.013566 3.6411304 -1.8164935 -4.3261237 -2.1830254 0.33328652 -0.8357554 6.4679356 -1.7510219 -2.6001256 -2.170134 8.129998 3.6342943 5.8982124 -2.0534434 10.13607 -2.5561516 0.9854898 -11.570381 2.4096646 -1.7316527 4.6659274 5.0867367	Ascr#24 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (13R)-13-hydroxymyristic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (13R)-13-hydroxymyristic acid. It is a conjugate acid of an ascr#24(1-).
71768084	0.00046199595 8.235403 1.3836871 -0.4012069 1.7623596 -12.195294 -1.2535636 3.2224333 2.9505615 2.7900968 3.1852362 -3.8196752 -2.9927714 5.80823 3.581373 -2.2277987 2.6604373 -1.966583 -13.980617 7.6084857 -5.095071 -6.435829 -5.9860544 -4.305148 -5.434219 0.5953338 -0.72843134 4.8023005 -0.36306697 -3.9859047 -0.84330803 0.6581486 2.6353765 3.7497077 6.963813 1.8191439 0.74639875 5.3335967 0.20439418 -1.5351931 -6.539699 3.9434638 -0.6799655 -2.343428 -4.024964 -0.73375463 3.6419773 -0.3118476 -0.71454257 6.1821604 7.1237226 -1.0315663 4.434037 1.8823345 5.449197 -1.1377573 -2.779226 0.004189849 -5.344822 -1.6701835 1.7394557 -2.9943893 1.0358633 4.994687 -1.8884686 1.565894 -0.2640487 0.21417074 0.4775132 -0.9415345 -0.21033004 4.2568755 -5.7664104 4.0920863 0.67674285 -1.6195798 -8.262392 7.1774664 0.14549951 3.3423867 -0.83873147 -4.1686516 -1.1393933 -0.07070818 -1.2353697 -1.4693813 6.0205126 -0.21248202 6.1525135 -2.5052145 -1.5195403 -3.6818092 1.0302421 0.9958148 -0.70198387 -1.3676654 5.0329084 -0.05651573 -0.8479849 -1.4357764 3.0529997 0.41750365 -7.334747 -1.5428195 3.285487 1.3838052 1.2058268 -2.4445584 2.9047327 3.204958 -3.6354163 -1.2428212 -0.9214405 -1.3385961 8.270415 -4.4518824 -0.618423 0.794898 4.5189066 3.8458445 4.828445 1.0945663 -9.580775 -1.1424615 5.650148 -10.278936 7.861381 5.7189994 -3.6813192 3.716415 2.4971554 2.007388 -7.409863 6.7162466 11.933594 3.2605913 3.483849 -3.3356633 5.522952 6.840026 -2.5761864 0.48996705 0.576004 3.672934 14.042617 -6.1687274 -2.758783 7.6537914 -7.1901183 2.9292493 9.762273 -1.3335025 -10.395736 1.1810675 -1.7741338 4.5110393 8.250993 4.658143 8.54482 -5.78882 -6.704395 0.32981592 -6.898256 -0.9679964 4.32024 -2.4991703 16.099573 3.7843606 -5.3985496 -2.0354846 3.7278173 3.8797286 6.7186437 -2.226238 0.43045795 -1.9401745 8.150619 3.380999 -1.9772062 0.2825006 -1.136789 1.120439 -6.4351697 -0.8978711 3.7834823 -0.28558975 -0.43731004 -2.927213 -0.9140134 -1.583956 5.395599 1.8077244 1.760802 0.035204694 -2.481265 2.662316 3.0607305 -0.25956374 -2.1902719 -0.021128483 -1.5826063 -5.39044 4.727166 6.076477 3.5404127 0.70328057 -1.3998353 -0.28537622 2.9162612 5.896134 1.0756526 1.512072 -3.2615588 -0.51781815 0.09862892 3.372213 -2.4621134 2.6191645 4.294674 -3.7849283 -1.4176633 -5.068888 -2.2144616 2.2585185 -4.205685 -4.6210165 -1.5449629 0.50740856 1.9839472 -0.56517196 0.9230996 5.398196 1.654363 0.75374925 -3.2859542 -0.9193003 3.8579183 -1.3828636 -4.396248 -3.2037163 -1.2544545 -2.2303822 -1.4518826 -0.7042747 3.9609728 -0.87577045 0.38790897 -4.0664835 -1.4893228 0.2582003 1.3465139 3.9276378 -0.26715016 0.4753431 0.61346865 4.5570884 0.3477731 -8.7090645 -2.746675 -0.46686763 -4.288007 -2.5418422 -1.5031347 0.834533 -0.51936 -3.4759223 1.7722156 0.78485024 2.1319323 0.5329898 1.4627616 0.60933983 2.5650096 0.30057412 10.369601 5.1874566 0.43340752 -3.5311759 2.1022635 1.5489953 0.09183091 -6.4472427 -3.854594 2.3103936 4.163637 -5.559811 1.5493478 -3.1550543 5.9526196 0.07247005 1.9882189 -2.4993165 8.212037 -1.7812784 2.9098759 -5.5758057 -2.0457673 -0.047058336 3.5248036 4.528961	Phenyl 5-phosphono-alpha-D-ribofuranoside is a ribose derivative that is the 5-phospho derivative of phenyl alpha-D-ribofuranoside. It is a ribose monophosphate, a pentoside and a ribose derivative. It derives from an alpha-D-ribose.
385	-0.23361592 1.7778908 -0.8416721 -2.4821754 -0.75407404 -3.1007075 -0.04640089 2.5536995 -1.3624587 1.0760547 0.44846085 -3.3961306 0.1241304 -1.1371313 -0.7618786 -2.4364254 1.172718 0.73793876 -3.9579077 1.3087612 -1.7055062 -2.4585526 -0.6335676 -4.7565312 -0.6741666 2.0747137 0.92983013 2.7554827 -2.3624096 -3.4130063 -1.2302003 -1.7771862 1.3581744 3.9485154 1.4140469 2.9892545 -1.1727116 5.162248 0.2657805 4.218819 -2.1562114 -0.5119127 0.2567553 -0.8577342 -4.99324 0.543565 -0.6200503 1.3773223 -0.98974067 2.5811982 2.214926 1.3640256 1.9653921 3.7356987 1.6218706 -0.894663 0.36871848 -0.57096964 0.5802443 -1.4732146 0.32569635 -3.9839344 1.2894267 4.136817 -0.6950591 0.35907823 0.96054226 0.21505776 1.85395 -0.3641475 1.5886406 1.6792088 -2.2367766 1.0794241 -1.0352813 -1.7196087 -1.5159128 1.2707298 0.6644582 1.2122515 -2.0261025 -2.885451 -0.56090975 2.593756 1.2692075 -1.0036505 -0.74648905 2.350957 2.9093792 -1.6519506 -0.16978833 2.374121 1.6923718 1.5124234 0.29725617 -0.08529946 0.68472755 -1.0946729 0.1270164 0.8034728 1.2893441 0.22541428 -2.8025367 -1.8129623 -2.8419507 1.4540477 -1.1899891 0.04563041 0.77669466 2.7134845 -1.2651137 1.2980175 -3.1602516 -0.9305407 -0.50698507 -0.67666095 0.9303008 2.0759127 0.66008043 3.5886981 2.4576216 1.0945836 -2.6377876 -0.98612094 0.67105216 -3.5060868 2.800672 3.5483754 -0.5484449 1.3878673 3.4617064 -1.3312937 -2.1278846 1.0256801 2.9720352 -0.32332677 0.8970328 1.0651232 7.503393 0.49823856 -2.0312276 0.39475757 0.14343372 3.0765414 4.6150413 -6.4902787 -2.8769374 3.5070078 -2.8147848 1.3824476 1.2221248 -0.8902635 -4.2105713 0.9538372 -0.91812944 1.2947716 4.0663037 3.9891593 5.8558598 -0.7487093 -6.0137944 0.908411 -1.6768289 -2.4748015 1.5202019 -1.7923437 4.570766 3.2479186 -2.5934095 2.1148877 1.394044 2.1721115 1.2589363 0.75517607 -0.7378547 -0.1682436 5.9419303 2.8879693 -3.7235584 -3.7532434 1.871041 -1.412296 -3.3452337 1.5891405 3.5678601 2.1601923 -2.422319 0.36528707 1.1986016 3.1831088 3.4621222 4.267029 0.21948346 -0.99424434 -1.3539311 0.8093701 2.3852022 2.905707 2.0183697 -0.6752438 -4.098703 0.005085364 1.1964519 3.1359277 -0.8916842 -2.5704818 1.3280423 0.6873581 1.2138501 1.3915247 -0.21867166 1.1719294 1.2099452 -3.5225801 3.2562811 -1.3425422 -4.0902925 -1.9863237 4.176637 -0.6516031 -1.2357937 3.0580108 -3.3631384 3.4802604 -6.1225643 0.6831017 -1.2965658 2.8264086 -2.8890376 1.9904736 0.37545517 0.58488667 -3.0828671 -1.9588087 -0.010416184 0.9767208 4.086801 0.33016086 -2.3359764 -0.21874002 -0.0868641 -0.46819067 -0.5532763 0.14711711 1.1504143 -1.8621781 0.9303778 -0.5220316 -2.3607757 0.9893625 4.00766 -0.19163883 -2.0775487 0.7730292 0.034404285 -0.8888466 3.799038 -2.3614292 -2.0464032 -2.3769321 0.7992869 -3.8296177 -0.25771222 -0.876284 0.22735891 0.44483295 1.2991065 -2.6315684 2.2707112 -2.39317 -2.4041593 0.3452613 3.025666 2.60649 0.8612167 3.3938942 -2.2683468 -1.5408598 -0.3914505 -1.6301534 -3.2732909 0.7372112 1.2265054 -1.7129732 2.5628276 -0.20515342 0.35903513 -0.14470495 3.299388 1.0028266 4.9573116 -0.94337106 2.9189703 -0.6866939 0.1408539 -3.517505 1.7473109 -0.5808348 3.9238298 2.8267715	Pimelic acid is an alpha,omega-dicarboxylic acid that is pentane with two carboxylic acid groups at positions C-1 and C-5. It has a role as an Escherichia coli metabolite and a Daphnia magna metabolite. It is a conjugate acid of a pimelate and a pimelate(1-).
1548970	-3.4830449 6.426242 -1.1548568 -2.6221678 3.8930242 -5.399413 -10.198561 0.872726 -7.1715775 3.9328034 7.53454 -4.368552 0.7056673 6.721648 0.666476 0.15614963 2.7630048 -1.7430801 -9.774532 6.1010695 -10.007285 -0.5668392 1.6416283 -8.706594 -3.1586585 -0.3158768 0.9072097 7.1865683 -0.19530492 -4.0697637 -2.5221012 -0.25009596 2.8459005 5.108221 -1.7356704 4.959054 7.8573804 2.703467 -2.7431526 0.13786493 -4.8010583 0.69032013 1.6933231 -3.4523463 -5.660406 -5.6204743 7.5578685 -4.2393456 -0.14242256 2.4826312 7.4977107 4.455377 4.5739775 -1.2533822 -2.4484782 -0.355177 0.41061395 -5.1388826 -5.2379103 -1.4638219 0.80891025 0.57110834 1.9566115 2.3329284 1.4221953 2.7256942 0.5456373 -1.6475899 1.2341675 2.6027882 -2.6745005 6.5038877 -0.7993523 3.5704746 -3.8766212 -0.8863336 -1.9580029 5.166486 6.7459946 3.8357267 4.8125005 -2.446736 0.93985975 -0.72935724 -0.021317616 -5.136857 3.3286545 -1.210135 11.444146 0.97630775 -5.0112214 -10.698779 1.9570404 2.4037 1.8109263 2.0082178 1.5375668 -0.8082412 -6.329893 3.1682348 0.29205665 -0.5931736 -1.8141143 -3.235302 -0.55591726 4.134498 -0.29965854 -0.9913969 1.6541674 4.7261667 -4.821629 -6.417849 -4.605281 -2.933344 2.383293 -4.969999 -0.2648605 2.760928 -0.95303786 3.3416398 3.150523 -3.3616986 -6.24777 -2.1669366 5.246794 -7.871442 6.8901296 8.02923 1.1590878 3.1165652 7.2135873 -2.3984973 -9.653523 5.365 4.6119184 4.090098 -4.17145 -6.127584 0.96092653 1.093546 -2.122313 2.0956051 3.3752422 6.757661 11.518759 -11.891395 -2.0438716 3.8791902 -7.3520255 3.9219012 6.7412667 -7.9689116 -8.048535 5.784598 -1.6552887 -1.6948342 3.898605 2.909081 1.8953863 -6.6685824 0.18406425 -1.8527942 -4.2437563 -3.2909276 2.0371592 -1.7081357 11.346257 2.5200605 -3.9399703 -4.0681243 -2.074761 -1.2489618 7.82423 -0.36137867 6.763579 -7.68089 8.144251 -0.39322084 -8.62537 -1.8395875 10.75944 1.1643589 -3.537106 -1.4059033 7.620961 2.269135 -8.106766 2.234783 0.71716297 2.7983644 10.517093 0.61419576 -1.7318711 -6.662095 -3.4361773 -2.5751755 3.5725882 -0.11586234 -2.0505702 2.4072118 1.936169 -6.4365025 2.690067 3.0659053 0.67086583 1.0881685 -2.2909377 -2.3546572 6.6817627 3.664741 -2.8704805 6.0828238 1.3009955 2.8766186 5.537525 3.8669674 -5.9936934 5.526396 -3.0478842 -3.611083 5.530062 -8.688185 -7.3490167 -5.826694 -8.863399 0.03785588 4.8308215 0.11249055 1.8863841 -0.16211286 2.8266177 13.070149 2.0104687 -3.5282955 -0.8327499 1.6431996 -2.9969068 2.8895447 1.7726978 -0.42073345 0.71414256 -1.4319911 -0.54147303 2.9601765 0.21174163 -1.6420233 4.4019227 0.5791727 -7.7083597 3.398884 1.5090256 9.193849 8.834632 -1.5981387 -8.920134 0.20877351 3.9346333 -6.575272 0.38892013 -4.113557 -2.195086 0.7329639 -5.149853 0.8505895 -5.0148096 -3.0033333 -0.7262358 0.61604315 2.5186055 3.206805 3.36676 -3.045651 2.8259504 5.7722178 15.292687 -5.457961 3.086719 3.836737 0.11872571 -1.435898 -9.549263 -6.761733 -9.384822 7.747451 5.81366 -0.81266856 1.6742815 -4.5409 2.7864587 0.9380781 4.734582 4.6444454 7.795786 -4.160087 2.9823058 -7.6783633 0.26917166 5.946232 1.6759043 5.179009	(R)-fluoxetine is an N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has R configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine]. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a conjugate base of a (R)-fluoxetine(1+). It is an enantiomer of a (S)-fluoxetine.
71581134	3.6434128 12.357569 4.0658474 -7.04747 2.4922085 -16.516758 -1.2411215 6.7163525 1.9310067 5.223707 6.2600026 -10.579051 -4.2890854 1.1863005 -0.0419863 -4.1353574 1.378686 2.1918066 -21.727451 5.3150625 -10.388245 -11.886914 -4.534469 -14.5219965 -9.250575 9.000379 1.785448 10.784644 -5.3601923 -8.527227 1.1493534 -5.4665403 -0.7054812 10.70902 16.285646 5.8016453 -5.598867 18.458635 -1.8656317 7.098373 -9.845819 -6.5426655 -3.154915 -4.485788 -12.697396 0.94854486 -1.972192 6.619507 -2.1686845 15.190401 13.410201 3.0616715 10.847417 5.2261863 13.966448 -7.449973 0.2532094 2.9333732 -3.3590164 -4.9051394 1.7314864 -15.750139 3.4813142 15.704725 2.960758 0.7250823 2.3308809 -0.089466155 3.6920753 -4.9849644 0.2685855 1.6488744 -10.5973625 8.530318 -1.9961668 -1.3978481 -10.337931 11.463969 1.7369891 3.6209555 -10.21939 -7.1761413 -1.8851856 7.166052 3.2500458 -1.2762514 10.655689 6.6336846 16.722485 -7.5666537 1.9546521 4.6385603 5.113419 -0.40983066 -0.7724395 -1.2271115 8.974288 0.24495853 7.262694 5.60008 11.238828 5.567912 -11.947729 -1.8483747 -4.8925004 4.5471234 1.5344303 2.442414 4.582667 11.319654 -9.128042 6.126034 -6.5540175 -1.6713424 9.387098 -3.7059915 -4.100773 5.6077294 11.759033 11.549394 16.857498 4.005054 -15.894461 -2.67499 6.040151 -23.01862 15.196045 16.09013 -4.4035573 12.044033 11.569016 -3.830155 -9.779903 10.890523 19.01139 -0.3347891 8.287961 1.0211166 21.14224 6.1360126 -9.664572 0.61947644 0.6342114 6.035646 22.935368 -18.506031 -7.4525275 19.342932 -14.465506 3.1170683 10.126769 2.8794997 -13.239332 3.356108 -5.1073785 7.195781 16.847515 16.62522 24.041456 -4.0958905 -18.383091 3.9050107 -11.077082 -7.6861825 10.629855 -1.5270331 20.965456 11.614469 -11.90177 7.1681743 10.151906 16.061508 2.605856 -0.86097217 -3.643032 -0.25354642 20.000128 10.83194 -11.325345 -12.658449 -4.091688 2.2856247 -10.529355 1.0630053 7.386941 2.0771039 1.6108607 -2.4526036 6.237595 7.639751 5.602927 17.380146 -0.73302233 1.7286413 -1.1831895 4.2207575 2.8322475 7.940676 3.0470476 1.6912025 -8.100177 -2.3927548 6.8580966 10.482073 5.3996496 -5.776491 -0.24162841 1.5000532 2.3216987 7.370453 -2.3967764 -2.0256135 1.1010491 -8.841337 -3.7694945 2.7339134 -8.420345 -0.28688684 14.413644 -6.629742 -4.9766245 3.2635648 -5.2938795 9.541946 -20.015882 -4.6863256 -9.054868 1.7196044 -3.911142 7.576558 1.7315574 4.888311 -4.8141694 -4.1800065 0.011674494 0.3128344 18.66586 -0.68302 -9.582697 -1.927387 -2.1292684 -3.60986 2.7667522 -4.4929166 10.520671 4.023634 1.5210886 -4.9854455 -3.1576695 5.7826047 7.4120336 0.4847662 -3.662683 4.6672997 5.0171857 2.1900077 5.0619226 -15.823356 -9.230739 -0.7025017 -0.8473781 -7.6045685 1.9445 -5.3626194 8.735002 -2.0436783 3.3864915 -5.3695145 11.469458 -5.155912 -4.634554 -1.5684952 2.433191 0.5148339 10.308844 19.830593 -5.157109 -11.604195 10.897812 -0.23482367 -1.536738 -5.047903 -4.484791 -3.329102 14.545412 -0.8630109 0.09882103 -5.1851444 10.109324 6.006924 10.347747 -0.55869275 15.660687 -2.3491375 5.77838 -14.496686 2.502858 -1.8900489 9.209058 7.95981	1-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-) is a lysophosphatidylinositol 18:0(1-) that is a 1-acyl-sn-glycero-3-phospho-D-myo-inositol which has octadecanoyl as the acyl group and a free hydroxy group at position 2 of the glycerol moiety. It is a lysophosphatidylinositol 18:0(1-) and a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol.
6540478	6.380985 5.8142686 -3.8343172 -0.93776155 -5.7134104 -3.8359706 -8.649774 -3.561111 -0.68843734 8.715347 6.3480535 -4.9613414 2.116007 9.72428 1.3683249 0.59066635 9.390056 -0.72766745 -9.834798 7.384251 -4.112009 -4.595719 -9.428328 -2.6663275 -8.1391535 0.99597335 -1.8797466 14.5942335 -0.8291771 -6.5834618 0.38769314 0.04596785 -1.3989918 6.289409 10.420817 -2.2006938 -1.8608897 6.3723807 -0.7528533 -1.0452361 -6.257519 1.9908414 9.150754 -0.5125123 -0.49098405 -4.825443 3.2395067 -3.558837 -5.033639 3.8926547 7.1873918 -5.301276 3.3396046 1.0736462 2.5023603 4.679747 -1.0151266 4.543532 -2.6077626 0.09219895 4.0596423 -7.098766 -3.968413 11.575098 -1.1273012 0.45477784 2.233985 0.98121417 2.8003259 -1.615198 -2.702329 3.5582666 -3.6453202 -0.94943374 3.609347 -4.2925067 -3.8524601 10.211745 5.2116966 6.069072 -3.3408043 -2.96064 -0.77960896 11.329884 1.0013491 -9.0873165 5.6587033 -4.2401767 15.237064 -5.4242673 4.341921 -2.2885847 -4.0117087 1.5305792 -4.3013706 5.525435 -0.4852802 -2.4571877 -2.5029035 -0.8059455 3.1286612 -7.5298986 -9.684996 -0.74481237 5.4794536 3.8785625 -3.866364 -7.906478 -7.324351 9.617752 -6.3557353 1.933421 3.0314834 -1.1036012 7.993193 -3.6754453 -1.7650695 0.50922656 5.294127 6.33193 0.94042593 1.2456102 -3.2799811 -2.5670955 7.5186925 -10.406245 9.511407 6.741033 -1.6169494 9.621233 4.292317 -0.4918747 -10.664242 2.6123016 8.129404 2.0705886 6.7064967 2.7769752 8.299051 5.781527 -5.0424457 1.8433108 1.954205 3.5532799 0.7494714 -4.210465 -6.0359106 6.3754783 -4.0956826 1.4132566 -4.3192205 -2.1222937 -5.190531 1.9846122 4.8355556 -1.6264167 4.5305843 5.383156 4.500293 -1.781312 -7.0385184 2.0711946 -6.551937 -2.715008 -8.508154 -4.2525806 8.6160555 2.4632173 -4.576036 -1.2227149 -2.0037825 4.222413 2.204499 0.711977 -2.0424516 -2.4806952 1.8706106 6.674302 -3.61184 2.0351098 -1.3369186 6.4765587 -7.478286 -1.8205777 5.134125 0.30211046 -3.6893544 1.4480135 1.7757258 3.4057953 8.349604 6.623831 4.4192524 -4.7556543 0.8037115 1.6694069 7.854756 0.64197135 3.7744894 2.8632414 3.242524 -1.4956629 4.7698655 5.2860518 6.51812 5.0506945 2.4481094 -1.1286986 0.71689427 5.627618 -1.5565566 0.5570647 -0.9721136 -6.416853 5.198305 4.078026 -0.66354764 -4.003851 0.024553088 3.8087537 5.64847 -6.0566907 -2.1528873 0.15684971 -1.5182619 -3.6626165 -1.5983514 -2.2199636 -0.04921429 4.361118 -0.07093693 -0.7821405 6.4532986 -1.673495 3.1667938 4.926915 1.1895928 2.0656233 -1.7502669 -6.261817 -3.672166 -5.1477776 -3.4558442 3.17079 -7.4493475 -3.7086685 2.695488 3.6904547 -2.9503636 -3.4234889 2.8495293 1.5755031 1.2540177 4.302484 0.07898413 6.0248947 4.664212 -3.7625937 1.2499745 -0.974293 -4.7963133 1.9570014 -5.6526666 -3.1897702 -6.986134 -5.329564 -0.0085507035 -2.6644518 5.8736167 -0.11664777 -3.1643124 -2.694021 -3.775538 10.633657 8.449055 -4.8864217 -2.5026958 1.0254605 -2.2644825 -7.4462423 -10.635799 -6.903992 -2.6671765 2.5292656 1.775318 -6.9699955 -8.914077 -2.259805 7.0035243 4.134588 1.7491709 -0.7909242 12.111001 -0.82375574 0.6280772 -9.315251 3.0370824 -2.1321332 1.8017174 6.07054	Norgestimate is a steroid ester, a ketoxime and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive.
56927714	1.4571056 7.411822 -1.127571 -1.9970301 -3.4098966 -9.4422455 -8.259032 -0.45331475 1.7108343 5.8683023 3.9096928 -3.6203244 -1.5230371 8.17632 2.889135 2.1216533 6.7670345 0.1986104 -9.84057 5.8032117 -2.3017652 -5.070396 -5.8857384 -3.8756893 -3.9063458 0.17685357 0.3538378 8.844141 -1.0718424 -5.114903 0.9314758 -2.2648 -0.060920633 5.0647917 6.8502765 -0.8174924 -0.8525888 5.7899394 -2.1902947 -2.318851 -5.173622 5.6045103 5.6138444 -2.2958364 -1.7361752 -5.7970204 2.5865343 0.32614008 -0.5999237 5.5645165 6.3502803 -6.0245576 6.003099 -0.37199125 2.3415687 0.005527273 -3.2054098 1.2558753 -5.3551517 -0.44745725 3.2088587 -2.3056865 -3.0668328 9.347977 -3.4123313 -2.1046522 0.6452547 2.3058364 0.37811047 -1.9702082 -3.3973262 4.90202 -5.6327705 0.654441 2.052527 -3.3741715 -7.95158 8.057029 4.3727555 7.061832 -0.39121622 -2.6977992 0.5927197 5.6269917 -0.20145872 -4.840591 5.241627 -2.9989004 9.318649 -4.1213546 -0.4575919 -1.6453583 -0.74152875 1.2679976 -2.6787913 3.673205 0.77397335 0.9535382 -3.3829854 -4.4774675 1.2694024 -6.3525233 -8.111074 -0.44360968 5.8932137 3.1074667 -1.07808 -7.7336955 -2.93284 6.357897 -2.699574 -1.1869037 0.6038745 -3.604194 11.010227 -6.5695496 1.6331171 3.830867 4.419992 4.6767497 1.3958124 0.57728714 -5.2268553 -0.62374914 8.520075 -11.232518 10.537291 5.090693 -2.03065 6.69139 4.116039 0.9864165 -10.308834 6.283376 11.427082 3.0908594 2.3757975 -0.41343284 6.310642 9.333454 -4.120451 0.18363625 0.4243179 1.9550738 8.649501 -5.323526 -4.830759 7.448715 -7.1255584 3.5712695 4.7367477 0.18894587 -11.314683 0.19922897 1.1727417 -0.65238976 7.432686 4.388665 7.396625 -6.258351 -8.829161 -0.08567484 -5.9329967 -2.2000513 -2.4180243 -3.3523917 14.232073 6.036834 -8.639907 -1.5945445 0.72305775 2.937201 5.958945 1.4648623 -0.42283338 -2.4752622 3.842265 8.31017 -2.9074023 2.7242727 0.5002581 1.3830256 -7.7790937 -2.3535416 3.3912835 -3.7863355 -3.9981537 1.3896883 0.18929546 1.3241907 9.192702 2.7779272 1.3381878 -1.2700598 -0.31921858 1.4526219 5.7266645 -0.15860029 1.750928 3.492519 4.183648 -4.659408 3.2927027 6.288832 4.75979 3.8153155 2.6206615 -1.7636288 3.8832529 5.885054 1.5949817 2.474445 -0.7104954 -2.563753 2.161482 4.23281 0.4821316 -0.09192861 -0.118494764 -2.008725 3.5134094 -9.416182 -3.2317681 0.5648314 -6.103825 -4.5207033 -0.50685394 -1.6941497 2.1296723 1.1801107 3.6496727 4.780865 3.5031598 -1.0567511 -0.07242882 2.408994 2.1824713 1.7287085 -3.856646 -3.9805849 -1.3963268 -3.9169242 -4.893726 1.5564411 -1.6968172 -3.000069 1.7017386 2.442349 -2.1307096 -2.7036834 5.3005447 4.2626467 -1.4024572 0.22184575 0.7593924 3.9978142 2.6723292 -6.942046 -1.8690332 -1.1340667 -3.9295948 -1.9233874 -4.304977 -0.4519484 -6.7542005 -1.9956269 -0.8719572 -0.5156977 3.786578 1.6811869 0.19491734 -2.4628146 -0.3890175 7.3483024 9.654098 -1.7530054 0.6099116 -0.52347195 -2.1876397 -2.221489 -7.456472 -5.644157 -3.2728698 3.3981028 1.9293023 -6.5942917 -1.9894463 -2.09242 6.623928 -0.10174687 2.415492 -2.4104786 12.63763 -1.9528642 0.9648316 -9.8141365 1.6810362 -2.0790257 2.993226 6.2203794	Raucaffrinoline is an indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-hydroxymethyl group in place of the 20beta-ethyl side-chain. It derives from a hydride of an ajmalan.
53239759	-1.5660827 25.054897 3.4031575 -41.3094 4.5673523 -46.522614 -8.695496 21.20153 -13.195954 8.071162 16.150852 -31.783535 -1.6229419 -12.9146595 -5.810887 -21.725677 2.6273665 -3.7090058 -40.351166 25.063639 -36.225506 -30.969257 -23.516708 -38.045536 -17.923807 16.891691 24.943268 21.447397 -17.996674 -34.57934 3.2220314 -15.47145 5.8685093 34.769615 20.221912 20.576485 -2.3294346 28.141306 2.778546 39.597034 -20.482647 -3.8751779 -4.7213764 -0.47507656 -44.94982 -3.0037374 2.9822478 11.060163 -13.815494 34.94608 27.63271 12.107656 10.9183035 20.16866 27.989737 -5.0614905 21.10339 9.527665 -6.4269466 -13.987512 0.37308255 -19.187328 31.621042 19.177519 -25.391048 16.634262 20.082893 11.352412 1.853213 3.7071083 3.881656 28.961119 -36.141808 5.4157376 -19.197613 -3.5370796 -29.360165 3.816266 7.9730096 30.822615 -39.8612 -28.580566 -14.532856 28.234531 24.791348 -17.320549 6.6174912 22.216087 34.246387 -4.3819375 -7.752131 -0.20557494 -6.576055 25.100685 -5.0241823 2.6188369 6.322344 -5.205866 -17.770905 9.782901 14.98503 7.543598 -28.744482 -20.872383 6.2953515 -11.272819 -15.398096 -4.317848 -3.2175038 34.928104 -32.1851 -15.551878 -24.391623 6.549195 18.691507 -19.517315 6.545242 25.097815 13.0183325 31.675344 21.650663 -4.6774745 -27.894157 -3.506274 24.108175 -43.260372 53.49157 46.854004 -8.08271 21.393324 44.396454 6.589472 -32.953865 39.418133 41.39916 -9.042269 -8.228963 -7.7793036 61.31229 7.912512 -7.16058 -13.747335 15.408729 32.881496 46.748844 -51.211834 -12.770271 34.110126 -40.96932 2.4410672 21.853718 -1.5713327 -22.197104 12.350232 -8.483361 -0.5415926 42.198463 23.506989 42.062664 -21.778357 -51.65493 -0.38979822 -27.549332 -29.151852 13.944172 -34.672913 62.59657 19.821737 -26.179735 1.7741612 -10.43575 20.20737 18.994291 2.6350267 -0.80944276 -18.349453 51.5651 44.55033 -48.664764 -50.33189 26.653551 -6.97565 -24.54652 17.805864 31.131401 14.505701 -8.990397 2.9628267 13.492436 25.009197 44.25931 28.933914 8.700686 -18.669733 -16.717947 5.794064 14.235664 16.795122 9.221819 -7.9998183 -18.10631 -21.591045 13.730434 30.28637 -3.3893583 -9.110671 19.656187 19.01035 20.442474 26.82533 9.213763 4.6652927 3.7454808 -7.355373 12.282016 21.825674 -36.500618 -4.486663 15.116114 -0.12204823 7.1699085 9.12588 -24.50254 13.881519 -40.84709 -0.1110315 -10.329988 11.498814 -26.750597 19.03964 -3.9749475 8.874172 -34.68767 -16.706516 12.16034 17.279137 26.949017 1.5025425 -8.434507 5.2554374 16.390165 -2.0275326 -10.421336 -5.0452166 15.737463 -17.586983 1.8741977 -6.670106 -23.552511 11.9837055 41.349247 16.756495 -1.7041173 16.091974 -14.037198 6.0967536 37.527462 -24.281145 5.5408654 -11.128889 3.1582308 -32.006184 -7.1752048 4.4652057 6.4891286 -0.19881284 14.111826 19.833221 33.92898 -15.599856 -12.206186 6.3287435 18.223497 22.1012 44.58799 -3.8196406 -8.779252 -2.9933536 -13.155564 -0.6090439 -23.835949 -1.3709038 -0.35991058 10.204358 34.716606 -6.9248877 1.1305802 1.7636418 21.613932 -12.649031 48.45304 -10.972297 34.34756 -13.447175 -5.2840347 -41.71909 7.3644915 1.1327455 24.216108 17.971233	Gly-Ala(thiazol-4-yl)-Ala-Gly-Ala(4-Py)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 4-pyridylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
23421198	1.2146261 5.852227 3.1826265 -0.5259986 0.071889706 -11.227777 0.563401 1.7014183 5.9632053 2.8648434 1.513492 -3.5013535 -5.491408 4.5960298 1.9352317 -2.3073456 2.0658822 -3.1482687 -11.870134 5.897625 -4.913992 -7.978992 -6.81525 -2.4407568 -6.1249914 1.3762957 0.5186049 2.7213142 -0.09275228 -3.0373921 -0.19497819 -0.9058319 1.5776241 4.465218 9.481715 0.78274536 -1.0631514 4.8838634 0.31110042 -0.12882745 -7.1289287 1.3429153 -1.3580247 -0.6158737 -2.5478475 2.0799983 1.3205131 2.08461 -1.4351732 7.6187525 6.096118 -2.2047093 5.404125 0.6334298 7.853748 -0.6096371 -1.3756589 2.7173607 -3.5812995 -1.8371712 2.7507865 -4.119048 0.8388981 2.9838088 -1.2322359 0.50829256 1.8454555 1.775404 0.109908134 -4.5509167 0.64938796 3.3119485 -5.370527 1.9055194 0.23700355 -2.368555 -8.585235 5.1580224 -0.6828244 0.6632645 -2.9427948 -5.124454 -2.8084319 -0.30340827 1.2230158 -0.52012265 6.6890264 2.2927148 3.8591695 -1.3255564 -0.58208257 -0.42363197 0.18964498 -0.21285637 -1.902787 -1.1416898 6.5831294 1.490581 1.2478659 -1.3989772 5.383509 1.0632794 -6.7208695 -0.95598924 2.262651 0.8110302 -0.022755206 0.5618329 2.8621283 2.5561297 -5.2933664 1.2656746 2.3175986 -0.77777195 8.569142 -3.1191413 -2.0717926 0.14763212 5.6621046 3.2781699 6.745038 0.5905517 -9.444324 -0.91396284 2.3559341 -9.154576 7.7385573 5.0904264 -4.977065 4.77617 0.58296967 2.111974 -5.8278155 6.8375635 10.876691 2.4473138 5.8869576 -1.8676684 7.916316 6.3256173 -2.9288075 0.21281882 1.3118696 2.5722091 11.307839 -4.1321073 -3.1038563 9.187941 -6.262075 1.7255256 5.9301972 2.2247849 -6.623135 -0.49252832 0.19818261 3.7457206 8.956155 5.747981 8.926388 -2.2055674 -7.423466 2.2335937 -5.1199613 -1.2571683 2.924521 -2.8824692 13.355288 2.8357253 -6.274598 0.1134917 4.9111233 6.7417607 4.291304 -2.3366551 -1.4962347 -0.0478739 7.045467 5.4513383 2.136831 -0.45119774 -5.158757 1.5391853 -5.0750775 -0.99190456 0.29419822 -2.5152974 2.7097125 -3.898242 1.5762054 -0.55781484 3.2440708 4.7313404 1.4120244 2.8338752 -2.1023824 3.347351 1.7487241 0.22933206 -1.5322547 0.3064172 -1.7959812 -1.3670229 4.2074757 7.2979016 3.3526828 0.9129898 -1.2077323 1.2892195 2.3138282 6.0312023 0.9309813 -0.9646126 -4.374239 -1.2234639 -3.1988928 2.3816998 -0.5676987 1.5789093 4.458028 -2.3223119 -2.4462657 -2.5108552 -0.5697171 4.809129 -1.684331 -6.3515406 -3.5216756 0.18874332 1.6152067 0.49347126 -0.34509784 2.5291884 1.2503902 1.6447858 -1.0187098 -0.5742658 6.8378153 -1.7068342 -5.0931773 -2.759023 -0.9039528 -1.2328321 -1.1207441 -1.6669371 6.1392794 1.3566701 -0.17729707 -1.7815181 0.28483596 -1.1570928 2.0893195 1.1302817 -2.35466 2.0515645 3.6341496 4.600486 -0.34480911 -7.5571504 -2.9334273 1.3553317 -2.9972363 -1.9499911 2.2706795 -0.29685706 1.9379922 -2.3824055 2.9643679 1.0203799 4.030758 -1.0044239 0.37671822 2.1086736 2.1260655 -1.5890212 8.275598 7.44676 0.4957074 -5.656004 2.5024254 3.4975126 2.6603293 -3.2370443 -1.4413621 -0.93065023 4.7890344 -5.097111 -1.8576288 -3.3743665 4.646172 1.4282475 2.854506 -1.7319791 7.5474834 -1.489289 2.217852 -5.948146 -2.1707835 -0.028775781 4.440758 3.0325093	D-glucopyranose 1-phosphate(2-) is an organophosphate oxoanion that is the dianion of D-glucopyranose 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a fundamental metabolite. It is a conjugate base of a D-glucopyranose 1-phosphate.
146170896	-1.1203748 6.813564 -1.2826355 -3.1638727 -1.5925814 -7.433548 -6.285026 3.3543808 -4.1963243 2.9684634 6.2011085 -4.3136125 2.2245045 5.928737 3.3550622 -4.609111 3.1361883 1.9525185 -8.596574 3.1978538 -3.878946 -3.6309154 -2.4460547 -4.8477397 -1.0393499 -1.8714858 -0.67462575 6.7454667 -1.02182 -6.221124 -2.4210901 -4.599522 2.5714808 2.123064 1.1959317 4.3113537 4.4951315 2.068034 0.8323275 0.5926061 -3.5803602 2.013969 5.85287 -5.0998616 -3.9305067 -3.674359 5.728156 -2.521536 -1.9957776 0.44028947 8.80155 0.61533594 3.079033 4.0400786 -2.9976368 0.099264994 -3.693641 -5.07943 -3.240723 0.6907634 0.98152995 0.2320177 -2.4114704 3.1435747 -0.4600699 3.9113183 0.39841413 0.21027623 0.080173776 0.8476515 -0.36324328 2.7074025 -3.7104733 0.24711749 -1.5295832 -1.6697047 -4.1672835 7.6379347 3.90431 7.4174504 2.297422 -3.9368353 3.274364 1.6238649 -2.3047247 -2.9903748 2.0121937 -3.6849732 6.3355384 -1.2967758 0.112464115 -5.634818 -0.41172296 0.020674586 -1.4795226 1.49462 0.81599045 0.16667959 -8.110829 -1.3384929 -1.6629556 -4.246114 -5.325137 -3.3191872 3.2471838 2.6377108 1.811573 -6.0348334 2.4803565 1.0726042 -1.9682375 -4.355916 -4.387068 -3.0157511 6.5157976 -1.8333036 3.4093716 -0.63666743 2.3933098 5.3599377 1.4102325 -1.6402383 -5.60811 -1.9265548 8.857762 -9.011057 4.2874775 5.9724193 1.6181251 1.4891069 4.9343247 -0.35700348 -8.323417 1.9561323 7.8788753 4.5635724 -1.9358323 -5.915226 2.1434853 5.0207334 -0.47732887 0.9132315 0.34633708 5.029152 10.849735 -6.7333817 -1.9857808 1.8442197 -4.892825 -0.21191543 8.369372 -5.8099246 -12.993071 1.8481133 -1.0831437 0.011816361 2.8610787 -0.5529593 0.9427229 -7.5086203 -1.3629026 0.62963176 -2.7640898 -3.6189532 4.3597627 -1.896187 12.009132 4.52905 -4.5356603 -4.1758122 -1.1515304 0.42500603 6.686683 -0.9757577 2.9540648 -4.30114 4.9517436 -0.94670415 -5.2616525 0.5633687 6.7238955 -0.6514198 -7.7712626 -2.1596825 2.4005647 0.7256036 -9.845634 4.414926 -0.9166577 -0.106189415 8.287916 -0.29421493 -0.31761637 -2.546824 -4.574457 -1.5496887 6.7731075 0.3789543 0.15743956 -0.63594043 -1.1808783 -8.979194 1.106062 4.9371595 0.9046606 -0.10113907 3.0817592 -5.0016704 6.8488626 2.6981535 -0.4737386 7.0318093 2.550818 -1.5163535 5.9876475 -0.27437687 -3.875178 1.6364404 0.5574022 -1.1731923 3.7793465 -8.65663 -6.445806 -2.0452442 -8.168145 -0.23661894 6.322132 -2.106351 0.7146404 -2.5348608 3.080877 9.683533 4.2410297 -1.4704216 -1.5395921 -1.5366453 -2.2066503 -0.34396937 -0.8360729 -2.7016895 0.41980422 -5.729453 -6.2792115 0.24054146 -0.4647984 -4.198408 2.6547933 0.0037323777 -6.6707206 1.2931492 4.2051005 7.698895 2.458624 -0.7563751 -3.277114 1.2389408 5.538721 -4.046337 -0.58953226 -7.294344 -1.275314 -3.9727888 -5.6259327 2.1504943 -6.652163 -2.3195238 -1.3006527 0.9379314 2.237051 3.4858303 1.7063159 -2.0751276 2.2386582 10.651973 8.853564 -3.0212243 4.551721 7.8470616 -1.1772394 -1.9520624 -9.444683 -7.179784 -6.192343 7.8628254 4.644922 -2.1204467 2.2569218 -0.6444964 5.7374563 0.49764237 3.836499 2.0362103 7.5363035 -1.7591774 2.6517582 -5.0947857 3.2095785 -0.7152359 1.5701174 5.522287	Phenguignardate is a monocarboxylic acid anion that is the conjugate base of phenguignardic acid, obtained from the derotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a phenguignardic acid.
36462	-4.6831694 5.0946574 -3.4625745 0.4268724 -2.277684 -15.934658 -8.53775 -1.7454213 7.1993256 5.03284 8.695279 -11.559254 -5.5039253 20.451284 9.902701 2.3005745 9.821596 -2.104607 -26.083992 13.448389 -3.8083816 -13.904253 -9.7610445 -6.6806235 -8.791408 2.268456 -4.202064 17.283941 2.7678475 -4.181325 9.408085 -5.83039 8.861676 11.2698 12.5556345 0.8370243 -2.673231 8.136793 -2.1681063 -7.030218 -11.687737 7.648124 -0.498627 -4.718606 5.4477286 -12.953825 9.812325 -6.785725 0.9888246 16.8177 10.897795 -8.718948 11.385827 3.7788925 8.865446 4.8398933 -10.275911 3.4192646 -6.6158853 -1.3254714 -0.45588636 -8.097392 -8.225402 12.829214 -1.6497674 -6.7089334 7.7268033 7.0787287 2.3188741 -2.8597164 -0.12650137 0.50015897 -3.2580059 4.294017 1.8619704 -6.6870794 -19.856895 21.320505 9.907179 7.429008 -6.2146688 -6.7313476 0.8766659 3.0884445 2.8446932 -6.0715065 3.4557042 -8.644076 19.155497 -7.6731277 -3.5716856 -5.24972 -1.5544827 -0.81958115 -5.312095 0.036669433 5.947397 1.5585 -0.16922627 -5.6041155 6.650781 -13.05665 -17.053707 -4.4726987 14.3062725 7.735269 -1.266779 -9.631668 2.295912 4.669267 -6.5985126 1.7227062 0.25990057 -2.0507364 18.54707 -9.758228 -3.9609406 1.9384458 11.763612 8.302846 8.098204 3.4290419 -8.117197 -3.3933835 14.63265 -23.600275 17.185003 11.180799 -13.891965 7.4655395 -0.0767027 3.4736984 -16.286827 8.369433 23.09317 10.127738 5.869147 -2.9666667 8.885614 15.945712 -5.136398 -1.7678976 -0.76822156 6.2320814 14.373525 -8.80326 -4.5875273 7.201103 -15.822315 1.056486 9.023841 -0.82277036 -18.539421 4.1944866 -1.4267526 5.849537 17.738626 2.662839 7.966114 -11.757509 -17.04729 0.6377115 -5.7199235 -3.5341704 8.578485 -5.0423923 24.445024 11.719785 -9.958195 -8.53853 3.45349 7.699513 10.615839 -3.0729148 -2.7928166 -1.523613 7.6664305 10.893615 -5.082138 6.5174747 -5.792571 2.7071261 -16.671196 -5.500354 5.6519647 -3.9205475 -1.4327126 -2.6604545 4.2828746 1.3494233 5.780519 -1.3910435 2.6164718 4.9945726 -3.9726126 2.3815908 6.1953773 -3.7219234 2.685865 1.8961574 5.272794 -5.4201884 5.8478117 13.779007 6.9346733 -0.71062124 -3.6094213 -2.9327157 2.4316146 6.655862 0.6332935 0.46270832 -2.8220313 -8.676554 1.1798719 9.0926285 3.0734081 3.1145022 -2.3508337 -5.1652913 6.5194364 -13.73203 -7.4998116 2.394546 -7.086605 -9.475517 0.56465805 -3.021117 2.6718037 -3.610055 6.608795 8.506503 7.379686 0.88917917 -2.2734408 3.7464855 0.63406324 3.8776834 -9.003103 -6.63498 -3.2381768 -12.912403 -9.981983 1.6543326 6.211957 -1.981548 7.2507577 -2.6153145 -6.554877 -5.6599474 5.801898 9.907909 2.9283648 6.8522205 -1.8919809 5.4781466 5.2918105 -14.868755 -4.583817 -3.1020796 -8.388214 -8.545018 -3.6081793 3.06916 -10.474052 -3.7656822 -1.5306242 2.4518855 6.0461035 7.1840982 1.4920844 -8.001166 2.3474975 9.634907 21.05018 -0.94490486 5.2499504 3.2928278 1.4748809 1.3473027 -16.125343 -8.946622 -7.2178736 12.512986 11.221811 -12.55102 -4.843787 -6.057454 14.754345 1.6236047 0.79788935 -2.784525 19.399446 -3.852333 6.0458016 -14.985108 0.8946255 -8.324648 2.7271762 10.438787	Etoposide is a beta-D-glucoside, a furonaphthodioxole and an organic heterotetracyclic compound. It has a role as an antineoplastic agent and a DNA synthesis inhibitor. It derives from a podophyllotoxin and a 4'-demethylepipodophyllotoxin.
10237737	-2.6065128 5.873252 -1.1946262 -7.0023556 -0.042568088 -10.875261 -2.307166 4.5055785 -4.8453813 0.31370097 4.4549327 -7.9320436 1.9186661 1.1716446 0.5182794 -4.4769583 0.71072394 0.5658847 -10.604967 6.940531 -8.386395 -5.5140977 -2.0841832 -8.350304 -2.4807465 0.8694751 3.1007771 5.5804424 -5.0499535 -7.77246 -1.9254048 -3.88197 3.2964764 6.3306174 2.463802 6.488602 1.129069 5.7233453 -0.33545735 8.9465885 -2.8063788 1.1644741 -0.70871603 -2.741109 -9.702772 -1.4695914 3.4511335 1.8179573 -3.0393543 6.3616967 6.938333 2.8981347 1.6920501 5.514801 3.2679403 -2.329434 1.8097812 -1.9239371 -2.8505034 -2.3536294 -2.3687649 -3.2859826 6.243942 4.8906646 -7.090996 5.8889093 2.2650146 2.4414167 0.19876549 1.7588165 0.69891113 7.7694917 -6.815968 -0.4508245 -4.477146 -0.52623564 -6.0860233 1.2673025 2.960932 10.394633 -5.0939555 -4.5932565 -1.2684901 5.2275705 2.1377134 -3.6241148 1.5185034 3.352751 6.2765517 0.0063014627 -1.7908726 -0.94957775 -1.6949978 5.1399612 -0.1961686 2.1589973 -0.022997499 -0.77413803 -8.609314 0.80276823 0.269266 0.5887868 -6.5265517 -6.0336523 1.7475935 -3.2515244 -1.1060885 -3.0925083 -0.85031796 4.886704 -3.8219879 -7.8017063 -7.81228 0.47367242 3.6657183 -4.3594894 6.1033506 5.520711 2.462985 8.50821 2.7698295 -1.0417135 -7.35487 -0.73521256 7.237491 -8.308772 9.54864 10.464007 -0.1828804 2.8362586 12.754316 0.5304899 -9.523703 6.301393 9.28973 -0.0065180063 -4.0560756 -5.046472 11.425974 3.487259 -3.070669 -1.877131 1.9203035 8.021235 13.1937895 -12.116689 -2.268632 3.9805121 -8.681186 2.2901485 6.38141 -2.6559572 -12.044434 3.1185737 -1.1862218 -0.12698776 8.570142 2.8074188 6.5786395 -7.1914277 -8.343789 1.1353734 -3.8561497 -8.266118 3.83081 -8.960279 13.488897 4.6262035 -4.653373 -1.1529628 -3.7478647 3.7239182 5.1404724 -0.08447626 1.1993178 -4.858127 12.156907 7.4243293 -10.529021 -11.469711 11.097993 -3.438778 -6.390298 2.712328 8.846789 2.6683235 -6.9883013 2.971436 2.137029 4.476029 11.614749 5.0237856 2.0646853 -6.050143 -5.551578 0.90976566 5.373806 2.356368 0.16599941 -3.6034145 -4.35879 -8.893274 3.482168 4.5276966 -1.2775211 -1.0320156 5.729097 1.9173154 8.0550785 5.6306396 0.8932983 5.480318 0.93181324 -1.5070878 6.56285 2.6944563 -8.489694 1.2394725 3.6220067 -1.5525019 0.24299456 0.089729846 -7.0071087 1.8009704 -12.516239 1.305824 -0.55919224 1.5098636 -4.2968917 2.7239175 1.0261688 6.0843887 -5.3105893 -4.046974 0.9744247 1.5552748 3.7150984 -0.19368562 -0.75140613 0.5393119 4.0685945 -2.0363789 -2.8195212 -1.2818927 1.9630513 -6.025822 0.121913746 -0.6531832 -5.950209 3.9975708 7.6468854 5.8975883 -0.39297435 2.74848 -6.5585594 0.5576993 9.216546 -6.567331 3.144496 -3.2359333 0.60892814 -6.715782 -4.6873555 1.5446588 -2.532241 0.6170076 3.517876 3.195365 5.1940727 -2.5279868 -0.7743007 -0.33123034 3.7805822 9.480989 11.149405 -3.4472072 1.4535642 3.1472862 -3.6972668 -2.94481 -7.9104567 -3.4686928 -2.9238636 6.0125456 7.2638264 -3.425968 3.0861757 1.1151218 6.397377 -2.7891078 10.688655 -0.9174889 8.181396 -5.550709 -1.2968074 -6.3435297 1.1628498 0.5512051 5.638617 4.7599497	Glu-Ala-Trp is a tripeptide composed of L-glutamic acid, L-alanine and L-tryptophan joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-glutamic acid and a L-tryptophan.
54675866	-1.4088097 2.360697 -1.530551 -1.7993028 -0.55431986 -4.926364 -2.245582 2.1843832 -0.54465204 1.2192532 2.898477 -3.8771806 0.31860584 3.0483687 2.657912 -0.28537083 1.8663839 -0.026521437 -4.7148514 2.345488 -2.2866178 -3.3630726 0.43506274 -3.875476 0.6635173 -0.42391798 -0.24384585 3.1936233 -1.6972555 -2.5596335 -1.0106968 -1.1789519 2.3806179 2.3932345 0.057767153 3.363556 0.46436912 1.3272557 0.5790371 1.1944289 -1.6670927 1.3847537 -0.15633385 -3.109459 0.45891124 0.004200194 3.6696136 -1.2381958 -0.9137491 2.726847 3.504909 -0.14267822 1.2807112 2.5664227 0.06489062 -0.05498126 -3.4166336 -2.6121693 -1.1297679 -0.035701953 -0.41089994 -1.7332097 -0.9430669 -0.3794676 -1.3932943 0.8349992 1.2680227 1.2250892 -1.0847846 1.8658956 2.3042293 0.08050874 -0.82879496 -0.17825738 -2.0357187 -2.5942008 -3.3516304 2.5705514 3.8246353 3.2537444 1.010473 -3.354332 -0.24376775 -0.33826947 0.4072276 -1.2936091 -0.8716092 0.21702892 3.1520183 -0.83400095 -0.73283505 -2.3354874 -0.2706388 0.52563626 0.68164456 0.73450685 1.4115226 -1.1230401 -3.8004615 -0.016168967 -0.21008368 -3.2417245 -3.7644992 -1.5637517 2.02556 -0.44548976 -0.75794786 -1.4835048 0.7106923 -0.22860381 -1.028327 -1.0163336 -1.3201814 -1.010838 3.6055262 -1.6846099 1.6751405 0.05948113 1.0485977 3.497789 1.6688495 -0.686655 -2.5961876 -1.6339825 3.3398604 -1.957831 2.3525589 3.261633 -1.124809 0.5400261 1.6313121 1.3718545 -4.6363163 0.19041467 4.04125 3.236109 -0.99433357 -2.8695204 3.427728 3.2855153 -1.3763204 -0.72216994 -1.4944144 1.8003905 4.962628 -4.393351 -1.4572389 1.2197376 -2.4890654 1.0824611 3.8986993 -2.073499 -6.212188 0.90823704 -0.39279574 0.8107738 3.7808392 0.30054927 0.11232667 -2.8393333 -1.496572 -0.470046 -0.27498138 -1.033601 3.8924847 -2.8235517 5.4034886 1.6846524 -2.6672366 -1.9227912 0.28072026 -0.024229527 3.465816 -1.0245022 0.6763481 -0.6411215 3.0991774 1.5635064 -1.3530043 0.65562457 2.971029 -1.8065814 -5.005989 -1.1818256 0.88008946 -0.6321496 -3.4156694 1.4473968 -0.31745514 0.7455501 3.2133734 -0.2972035 0.6896195 0.76572716 -4.173957 -0.5605194 3.144349 -1.0450429 -0.7296413 -1.3502791 -1.1326307 -4.1145883 0.49956322 2.7038476 -0.7503057 0.109074645 1.618487 -1.2410092 3.309338 2.102961 -1.0388886 3.4889922 0.44921923 -0.7620105 3.2993548 -0.49279144 -1.5819896 1.1964488 1.4564223 -1.7234244 0.8928623 -2.4559932 -4.060517 0.095798776 -3.3748317 0.088748194 2.7042844 -0.27223775 0.5812483 -2.4249778 1.452833 4.641715 0.46637022 -1.0416231 -1.4868865 -0.43437898 -1.6592226 0.09971495 0.37260363 -1.080427 0.46849734 -2.350009 -2.5316727 0.7155905 0.24525349 -2.6071591 2.1246092 0.92174506 -1.5388643 0.9319244 1.9762508 2.774492 1.1775664 0.49341947 -2.329681 -0.28270963 1.7354482 -2.4100769 0.95638967 -3.0176508 -0.04919064 -2.7622972 -2.1507096 1.4196757 -3.734663 -0.26173934 0.12107337 0.6710455 0.37534803 1.0570824 1.3231343 -0.10034792 1.2450497 5.8507547 4.3460984 -1.1942797 1.938072 2.2909932 0.10986161 0.055677146 -3.826733 -2.534575 -0.98915493 2.4913878 2.5470593 -3.1235316 1.5908375 -0.18704149 2.325495 0.6570525 1.8097831 0.41936928 2.77589 -1.40273 1.0390366 -2.5440278 1.7397476 -0.6895931 2.533187 2.8319974	3,4-dihydroxybenzoate is a dihydroxybenzoate having the two hydroxy groups located at the 3- and 4-positions. It derives from a benzoate. It is a conjugate base of a 3,4-dihydroxybenzoic acid.
139291713	5.9620667 8.561673 -0.64846945 -1.4539267 -5.5126867 -13.896789 -7.6217246 -3.2914083 9.06983 11.703324 5.659969 -5.214215 -7.042118 16.536238 6.095821 1.7599475 15.348855 -6.071419 -20.688566 13.317854 -9.822224 -16.767782 -16.458805 -1.4010038 -15.774977 4.7556577 -0.5306248 18.535877 1.3210837 -8.9691515 3.1684396 1.8894625 0.4247247 9.899464 22.370232 -3.4647534 -3.8966014 9.249315 -5.2813478 -2.4267201 -12.870936 6.2166257 13.826181 0.37703064 0.21415149 -5.7615676 3.1582258 -0.37095746 -3.112941 15.820724 8.9511595 -9.822669 11.82838 -3.875674 10.754125 9.396163 -3.111417 12.674909 -5.033512 1.199567 9.789509 -9.443987 -4.6955976 17.02695 -7.013643 -4.4520144 2.5877042 6.633901 3.0917747 -9.124125 -6.972141 6.652264 -9.742533 0.76013297 7.0100427 -8.597025 -9.702027 16.295141 3.3297293 6.4964767 -8.554161 -4.215784 -0.49860448 10.215843 4.517012 -9.495096 10.204555 -5.6834755 17.205544 -7.862257 4.1178684 -2.3109505 -4.32375 3.5699644 -3.6332576 4.0078087 0.45273805 2.0774467 -3.5743876 -5.676821 6.5175123 -13.0499935 -14.96472 0.318506 13.675401 8.062969 -7.6062536 -9.819527 -7.2809987 11.006513 -11.340465 6.3405256 9.401114 -1.6490602 16.118103 -12.508964 -2.061056 1.2036712 11.345858 10.605976 6.58302 5.345396 -9.4157915 -4.3491354 13.166609 -23.273767 19.046528 6.933937 -11.935258 13.237004 2.872313 3.7304428 -17.200277 12.02177 20.918066 5.65545 9.409819 2.0764399 14.267011 14.534594 -9.695606 0.6515042 3.5558648 6.699626 9.512369 -7.177736 -10.766457 14.746134 -12.572814 3.096788 0.27429494 0.68587375 -10.310774 3.3492928 4.81639 0.4793914 15.597472 9.355387 14.853849 -7.1188135 -16.686714 1.775012 -12.048836 -3.1337552 -10.584241 -3.5942879 24.125797 6.6341963 -11.232694 -2.4987767 3.7896006 8.355061 3.9136152 0.3060388 -4.294765 -2.1209269 3.0553129 14.418307 -2.2962337 4.223225 -9.664629 8.098603 -12.732068 -0.7672305 6.5147424 -3.664973 -1.0674509 -3.9190807 3.8400984 1.4296184 11.522305 9.065581 5.742463 -2.277676 4.782954 5.733058 8.270586 -0.8345322 4.5045657 6.0994544 7.417902 0.20680718 10.409525 15.072556 9.065648 6.3240657 0.9927529 -0.6543261 -0.49046338 10.497896 1.9979298 -3.4836197 -10.020294 -10.027385 0.45007992 7.8575153 1.54039 -3.968876 -0.5840559 -1.4129217 6.912412 -10.063343 -2.9076293 4.17668 -1.0201437 -13.583761 -8.996965 0.62355214 4.1810846 8.745495 -0.7238489 -0.9994154 10.236142 0.12020774 0.44238895 4.394491 9.1337385 2.8488014 -8.205538 -11.381207 -7.109329 -5.4163356 -6.6911955 2.3060658 -2.536451 -0.50708836 1.1186719 2.8655627 -4.0587316 -9.216158 4.4090657 3.616523 -4.279484 6.0301743 5.119474 13.062783 6.892978 -13.3237705 -1.4752616 3.7065804 -13.88161 2.3332264 -5.1055713 -1.5826123 -7.909095 -8.784639 3.9456818 -2.7163978 11.124166 -0.7951267 -2.2346985 -1.2582592 -4.946121 7.558491 16.67407 2.3469796 -2.2722552 -5.2803545 -1.3409556 -4.424693 -10.560177 -7.393483 -0.012694597 3.146739 4.058002 -14.650513 -18.488619 -3.6506658 16.871756 6.7841077 2.8087337 -6.3281946 22.785381 -0.15333785 -1.6489887 -18.053213 1.6452764 -6.1059294 4.809984 6.783866	Solasodine 3-beta-D-glucoside(1+) is major species at pH 7.3. It is a sterol 3-beta-D-glucoside and a monosaccharide derivative. It derives from a hydride of a solasodine(1+).
49852337	5.6479974 19.588196 3.4274995 -5.6863685 8.223937 -24.867708 -2.8381338 13.639898 4.4992456 13.219241 17.657246 -14.236455 0.69544894 12.606594 7.362378 -8.441729 7.092017 -2.0173335 -36.427876 15.798837 -18.205826 -19.27393 -19.258167 -14.906949 -18.550875 7.5560107 4.035376 19.753479 -6.590463 -16.138178 -0.760592 -0.24364068 3.3836162 15.478967 20.855118 9.392019 4.489073 19.557087 2.5352783 3.0821779 -11.923415 1.3851631 -6.9532294 -7.6828885 -19.8291 1.4262596 9.41225 -1.7155173 -1.6323428 7.8632855 20.602413 -1.903473 12.845686 8.986867 19.44025 -5.189725 2.1367688 0.1830793 -8.338836 -14.416464 4.788927 -11.491311 12.679662 16.60374 -6.874395 0.8451161 6.1153226 2.2438898 5.7672276 0.4689911 0.7678979 8.638755 -21.743168 9.364405 0.36471218 4.1116486 -21.25333 9.663321 6.2336535 8.992726 -8.063776 -8.190827 -0.9965139 10.665964 1.9239842 -3.3971946 11.557747 5.385552 16.707964 -9.891458 -6.4766965 -2.8283083 9.094676 3.1939313 -7.2158365 0.35946703 15.282272 -2.2563148 5.16976 3.3366737 10.282634 7.796529 -10.376921 -1.5225081 -2.1500518 -2.1315844 1.0986464 -2.3484697 8.57628 22.647562 -19.164564 -5.2425456 -14.348002 -4.488315 15.316489 0.13868265 -3.7692173 4.1060843 12.918433 13.564272 17.917675 -2.6029336 -23.396942 0.41734105 11.233297 -26.512293 30.48296 17.592104 -5.405795 22.026049 12.453528 -0.53827053 -18.881403 18.699503 26.477743 1.8971848 8.391299 -0.89376193 28.512241 17.509 -1.3626769 -3.6703548 5.830438 16.323149 28.774086 -23.569899 -6.786804 26.904987 -24.331295 2.9325979 16.462173 -0.6538158 -26.87474 4.883616 -8.196024 6.634473 17.272673 20.73598 25.374863 -13.08877 -13.339757 4.4639993 -21.66106 -10.068033 10.344294 -11.904549 29.267324 14.646018 -14.23469 -1.5335159 7.9336085 14.247151 12.756911 -3.8248477 2.328505 -5.4360967 27.282 8.473073 -2.556446 -3.5275345 2.355215 -2.649302 -8.06968 -5.684264 16.379358 1.7446893 -5.6333184 -3.4557827 0.7068899 -1.9959668 18.85044 12.710049 4.577682 -6.600134 -2.8045502 8.089061 3.330808 -3.2714772 -1.5624706 -1.4216999 -6.6089745 -10.138643 11.85084 13.763479 3.8427963 4.176907 2.7776363 -5.3428426 13.281215 12.289994 3.8059227 5.836154 0.4543997 3.6118813 1.3634988 12.849468 -4.7131696 10.029916 12.930859 -1.3354661 -2.9209013 -7.2984633 -8.653739 7.2272096 -15.781586 -10.600153 -7.0103736 1.3309611 3.6137547 -1.941884 2.4887452 13.895461 -6.678668 -6.39819 0.19529027 1.4517635 16.626505 -4.535345 -5.306651 -6.0441594 4.520498 0.5578826 -1.1744369 -5.2140603 11.156057 -1.9145716 -0.14686672 -7.871965 -3.6943254 -0.9182614 12.898977 10.70145 6.4161077 1.4305094 -2.4849153 7.8953667 5.1681037 -19.544947 -5.581092 -4.2836924 -2.305652 -9.665343 -6.3504143 -3.585806 7.1711473 -2.737355 11.270565 1.7817929 9.511229 -6.093584 -1.4841869 6.2000995 13.962529 -0.7688275 21.84642 5.6012697 -2.7051942 -11.124411 -0.17354482 0.11360967 1.0924649 -5.7964725 -8.54089 2.8066087 11.466039 -9.2881975 1.3532313 -6.2239475 8.439197 -5.140837 14.909794 -3.4574814 14.92135 -6.7558036 3.4679377 -17.959496 -4.5099683 11.216171 7.1107793 7.2639074	(E)-4-(trimethylammonio)but-2-enoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-4-(trimethylammonio)but-2-enoic acid. It derives from a coenzyme A and an (E)-4-(trimethylammonio)but-2-enoic acid. It is a conjugate acid of an (E)-4-(trimethylammonio)but-2-enoyl-CoA(3-).
132274135	3.5773723 8.923091 3.64952 -7.797779 4.3397446 -9.205304 -3.255529 6.0225787 -5.6242495 5.6788406 11.536644 -10.395967 1.2977068 2.7284405 0.15688199 -5.8646474 -1.212301 5.32378 -17.316383 3.1399379 -7.3401666 -8.053928 -1.9669057 -12.292661 -7.9803653 8.480456 0.1631305 13.573056 -7.2082567 -10.046422 0.08923839 -7.449117 -4.1622076 6.7539225 12.591964 9.256298 -3.8571756 18.134754 -2.0979009 6.9099765 -4.293652 -8.531342 -3.7745538 -5.2107587 -14.460003 2.3425221 1.6025102 2.3610272 -1.1026578 5.7322493 11.611879 2.2858431 9.352409 3.4481459 9.088958 -9.387185 1.6447065 -0.40583587 -3.138099 -7.222038 -0.2861651 -13.722792 4.975434 14.74339 4.399684 2.374189 2.781451 -3.082299 6.4970407 -4.9709444 0.30537227 2.4573736 -8.099029 7.3086495 -1.7893473 3.6100981 -7.600158 8.52535 3.2110045 5.3316884 -7.55285 -1.4715037 0.2627253 7.0913258 1.9196025 -1.5095795 7.8818564 5.659481 16.963064 -5.7166357 0.008559972 4.8602686 8.253711 -3.0303955 -2.9621563 2.2952518 5.5260835 -0.040129393 6.3039455 7.18706 8.381538 5.5180526 -6.0524325 -2.5014696 -12.294557 3.6066842 0.37041894 -1.5214605 5.9540367 13.801962 -9.288381 1.1630747 -13.421067 -2.9668617 6.149552 5.0096474 -5.1231766 5.0934286 7.4190774 9.785574 15.982064 2.6203418 -9.517426 0.7607377 5.8272495 -24.350403 14.793757 18.613829 -1.1490664 11.786111 13.53741 -7.373708 -8.093235 6.360033 11.08586 -1.3134296 5.705069 2.890928 19.815508 2.360136 -8.381764 1.3181101 0.85700935 6.577486 17.320961 -19.14327 -2.1276047 16.04983 -11.904431 1.8171369 5.098436 0.30718762 -15.333118 2.7112157 -5.195664 6.0671644 6.4891067 15.217287 20.414133 -2.7179134 -12.170866 6.233166 -8.13444 -9.585443 11.394323 -1.6572888 8.899761 11.529806 -7.053213 9.95918 8.475769 14.909131 0.4061486 1.8456507 -3.1888256 -0.89574015 22.293228 7.5894957 -10.99973 -15.01454 1.2698224 2.7009413 -8.35024 -3.0308511 9.021184 4.6962466 -4.957999 2.3457618 5.529742 8.84531 6.9116054 19.103271 -1.6160377 -2.5905023 0.063257515 2.0153067 3.303244 7.257776 3.3699393 2.2582798 -7.943281 -1.6023496 5.071411 4.1194777 7.077327 -4.6186643 0.34604764 -2.0498 3.6591253 3.8052187 -4.7063537 -1.2173872 3.0031276 -9.046815 -3.2061625 1.1830662 -5.1231737 0.83075243 14.32259 -4.570204 -4.3919864 7.656639 -6.0054226 5.3828177 -20.934498 -1.0754279 -8.49601 1.041682 -4.4535985 7.0781026 5.204199 5.928035 -5.272004 -8.281472 5.2269526 -0.44600075 15.2011385 -1.7709417 -9.161966 -2.2069302 -0.8175978 -1.3001949 4.724923 -6.279045 7.570596 3.414145 -0.8847915 -1.5188396 -3.250064 9.152162 6.543373 3.8585527 1.2521644 1.9821122 2.219971 -3.1031668 7.899214 -8.970517 -7.6905484 -4.756047 4.7920613 -7.396898 -0.16069335 -6.8535094 11.277727 0.62656915 3.4073212 -6.258961 9.845774 -5.4323344 -5.703601 -1.7204865 3.5388982 1.1719105 7.496536 15.8162155 -3.2046204 -7.9287543 7.814147 -5.0037613 -3.4131947 -1.4226037 -6.120814 -0.6222702 11.338764 3.3737707 3.3131654 -3.990112 7.348713 3.8817716 10.967981 3.9361427 9.116101 -5.297194 6.846764 -11.003112 -0.86559415 4.7494645 5.497232 7.588437	2-[(9Z)-12-hydroxyoctadec-9-enoyl]-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9Z)-12-hydroxyoctadec-9-enoyl. It is a 2-acyl-sn-glycero-3-phosphocholine and a ricinoleoyl-sn-glycero-3-phosphocholine. It derives from a (9Z)-12-hydroxyoctadec-9-enoic acid.
86289560	4.8901324 7.931605 3.6901422 -9.248507 5.921623 -8.662155 -2.999105 8.120555 -5.4658976 4.7446 11.041195 -10.513869 1.3790804 0.13100097 -2.0068789 -8.228881 -3.158748 6.459182 -16.59328 1.3881829 -9.3502445 -8.508445 -2.4746416 -15.405805 -7.376003 10.852293 -0.39611205 14.539943 -8.546427 -10.980151 -1.1774582 -8.360637 -2.3873808 8.498428 11.029751 8.640568 -5.258255 22.822258 -2.4860055 9.467427 -6.697162 -10.252927 -3.0438473 -5.7637224 -16.517376 1.7386836 1.1654147 1.4329292 -1.2783353 5.3635306 13.621403 1.7730713 10.147823 5.2584777 10.511585 -10.371536 2.4952586 -3.235784 -3.377023 -6.4891024 -0.80331 -14.401035 4.103962 15.884488 6.000021 2.4243634 1.8080363 -4.249937 8.24272 -3.7698307 -0.01974079 1.9695214 -8.726424 8.395445 -3.1715024 2.431725 -7.4456954 7.461442 1.9796978 5.436606 -8.343942 -4.2140274 -1.3204042 6.3078623 1.6427789 -0.8469941 7.215872 8.319662 17.489141 -5.945711 -0.6702588 7.987213 8.460062 -2.2036657 -3.7434807 1.0944755 7.5097103 -1.7611277 8.745825 9.594853 9.250031 6.469934 -5.6646895 -2.3557289 -16.018253 4.4294596 2.968498 -4.6532397 6.292566 16.649498 -10.000112 4.1434646 -14.555466 -1.0150882 6.7742176 5.1515207 -2.2238941 2.9204686 7.643447 11.219837 18.476469 1.9864811 -13.126469 -0.74269736 5.481307 -27.139004 16.188597 18.599825 2.6063423 12.012051 15.849926 -10.431249 -7.9533873 7.807473 11.0864315 0.7241196 7.26347 3.4951303 22.08361 1.6545076 -9.235502 2.108948 -0.010865137 7.0947456 19.285086 -21.228464 -3.255305 18.879164 -12.43736 2.4134831 7.0571632 1.9337765 -13.884668 1.4597352 -7.642233 7.5447326 8.94562 17.054583 22.62003 -2.0845327 -14.744709 5.679431 -10.786057 -11.273736 12.703719 -3.1407533 9.191225 13.794596 -9.016663 11.861807 10.899278 15.0528 -0.00090198964 1.4701155 -2.979713 -2.6757655 24.35144 7.400737 -13.133967 -18.399622 3.1235127 2.9664886 -8.24231 -2.7406235 9.6912155 5.848921 -5.54925 3.8961184 5.5297937 10.896413 8.21276 21.257 -2.635234 -1.9526114 -2.9234703 0.16806246 1.4151998 9.749155 4.0810122 1.647951 -13.813313 -2.5727015 5.392667 6.701454 5.662214 -6.273243 1.2507418 0.51080024 2.1215534 4.982265 -7.6452365 -3.4620693 3.4799445 -11.152533 -2.3490994 0.69807047 -8.919323 1.0141861 15.687655 -2.7119014 -4.132162 7.8823094 -8.574394 5.7290826 -24.321997 -1.4661679 -6.8513937 0.46191388 -6.4355726 7.376254 3.4193401 6.2902207 -8.54685 -9.247304 4.369069 1.2901622 18.237194 -1.1146679 -7.6924477 1.3187617 1.5854377 -1.4163139 4.643902 -6.536877 7.5377917 1.9505057 2.7840416 -1.1763103 -3.3591733 8.809899 6.7184925 2.3851504 1.091987 0.8039403 1.2922069 -1.6777897 7.7428393 -11.843767 -7.67064 -7.091675 5.5930157 -8.521966 0.9592314 -8.106323 13.359909 -0.4003737 0.34955916 -8.190204 10.009575 -6.220379 -7.97388 -1.8731949 8.37404 3.113381 7.176873 16.55944 -3.8530028 -10.515189 7.426448 -5.2107816 -3.2599893 -4.517472 -7.281519 -3.8229632 12.780864 3.7158015 5.0188613 -4.075748 7.300965 3.7368302 14.577361 5.454603 9.875783 -3.8132873 8.691955 -12.250311 0.6822062 4.174334 7.6733794 9.286123	1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine(1-) is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It is a conjugate base of a 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine.
91753	-2.4060338 8.148289 -0.8043458 -5.5183125 2.8816516 -8.403362 -9.19736 3.628675 -5.457682 1.3942735 7.27535 -6.0799026 1.366934 7.2745905 4.719102 -2.0098119 -0.75419784 0.23700714 -11.717932 5.4655843 -7.510168 0.046114624 -0.3337421 -8.206785 -2.1210215 -1.5595276 -2.3520246 9.411878 -2.889715 -5.2823963 0.27110606 -0.54329205 2.0924144 2.732167 -0.3926246 4.7813616 3.757335 3.581088 -0.9631019 -1.2203679 -4.194049 4.2840056 1.2115781 -6.062607 -3.4723084 -7.008318 8.76511 -4.584337 -0.22173214 3.4388642 10.299344 1.3326125 4.5234985 2.0193603 -2.0456853 -2.5021813 -2.4853966 -5.2196074 -7.503636 -0.7464844 -1.3476179 -1.1094109 -1.0314776 3.5873985 -0.5109361 2.408442 -0.7677877 -3.2018871 -0.056836672 4.5525136 -1.1057601 4.6569657 -3.5526989 3.3156066 -4.256136 0.501697 -6.067334 7.9947653 4.5849547 8.471221 3.2510695 -2.492811 2.2099352 -0.9470477 -3.6096687 -2.9006116 2.6391134 -2.713742 11.144704 -1.8190339 -3.6372204 -10.558485 0.46223167 1.2881153 2.3189769 1.2617733 0.03346719 -0.26680028 -6.306711 0.7666958 -3.0372238 -2.6299772 -4.9762816 -3.2508235 2.0129685 2.254418 1.2236154 -7.189147 0.8284866 3.0287166 -1.806439 -7.7094407 -7.305327 -2.3227177 6.4503036 -3.6071777 3.7341673 2.9396946 1.2643893 3.9635618 2.3574562 -1.9522662 -6.6519423 -0.99349076 10.455105 -9.616587 7.421097 7.437842 0.6393312 -0.5964723 6.8417654 -0.24175686 -7.7076464 2.791839 6.5508733 5.0534596 -4.4614244 -6.1479506 0.2712581 3.8262959 -2.4953763 0.65875745 -0.8932732 4.1967983 13.227016 -10.060704 0.024734896 1.5681219 -6.9826818 2.7220697 12.183073 -6.1660204 -13.580358 2.9154894 -1.0270101 0.50997084 3.0406957 0.7670978 3.7014823 -9.495066 -1.3334078 -1.8450185 -5.491351 -3.0687203 6.488885 -3.2282152 12.491413 5.299349 -3.3459601 -3.8690875 0.5769564 -2.6790454 7.398342 -2.044522 4.82565 -6.952799 4.754964 -2.4525197 -8.629488 -1.6936086 7.8745112 1.3297099 -5.3218055 -1.6983516 5.703862 1.9372588 -7.452869 3.6505246 -3.511154 0.58443487 8.552267 -3.2721195 -1.0821855 -4.1057076 -5.607985 -4.692191 2.3437524 0.20564401 -0.57567894 -0.5608746 0.7567541 -9.928958 2.3561563 3.7831612 1.1493827 1.4401956 -1.246625 -2.2281585 7.046372 3.4371462 -3.1458845 6.4252605 2.021462 3.8097258 4.5507145 3.7618725 -3.682523 5.2887 0.81283873 -3.823558 4.5377154 -12.270946 -8.989162 -4.1654973 -9.621051 1.2560421 8.115381 -2.22515 1.2920508 -2.3355062 1.8727863 12.193972 2.421572 -4.477258 -2.6759431 -0.123195365 -1.846987 0.38998538 0.8067012 -0.50918365 0.07364077 -4.1589494 -1.2849405 -1.132561 0.15763259 -2.2157776 3.4378417 -1.5943011 -5.542846 3.4137383 -0.39176893 6.785099 7.4130073 -3.3292842 -6.3411164 0.42404923 3.1236715 -6.622503 0.25509068 -4.824951 -2.5097997 -1.6945015 -5.964052 3.4585302 -5.297036 -1.8051407 -4.9391394 1.8117268 -0.10325008 4.916317 3.1909094 -3.6497755 1.9214334 7.78483 15.116943 -4.008233 4.5755186 4.445872 1.4911606 -0.4527281 -6.916253 -10.722069 -7.9329667 8.5597925 5.2308645 -1.6840881 6.1343117 -3.2986705 4.790872 -1.9101526 3.0017445 3.811914 8.744773 -4.6221848 3.3531363 -5.340714 -0.8006467 1.5893104 -0.18584502 5.273604	Pyriproxyfen is an aromatic ether that consists of propylene glycol having a 2-pyridyl group at the O-1 position and a 4-phenoxyphenyl group at the O-3 position. It has a role as a juvenile hormone mimic. It is an aromatic ether and a member of pyridines. It derives from a 4-phenoxyphenol.
10197601	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Oxygen-17 atom is the stable isotope of oxygen with relative atomic mass 16.999131. The least abundant (0.038 atom percent) isotope of naturally occurring oxygen.
21680724	-2.3260694 5.0534573 -3.4279933 -4.3642697 -0.6402447 -8.423152 -6.627092 1.3588401 -1.0565221 4.6821775 3.1566432 -4.6465306 1.5961925 2.439482 -0.6807178 -2.8110025 1.6866126 1.2878494 -6.6963587 5.864825 -2.9363818 -5.662219 -6.492992 -7.235498 -2.1680713 0.5530511 1.4531074 6.1668434 -3.651776 -8.539096 -0.43654504 -3.9701219 2.0878375 7.5076203 3.474914 4.4664755 -0.36652872 1.7139459 0.75314295 3.894098 -3.5909638 4.5151978 6.0065107 3.1227024 -5.6297474 -2.510825 7.362323 -4.0155373 -3.934667 0.031065341 10.382832 -0.2812001 6.229058 4.597501 2.2286277 -1.2898521 0.8546457 -2.1269586 -2.5319166 -1.4557475 0.19674976 -5.7363644 -0.58625627 6.8697677 -5.5965357 4.402226 1.8171163 1.019473 -3.0110605 3.3598733 0.5966959 4.8586016 -7.0765586 -3.291348 -5.417452 -2.086734 -10.43853 2.2727623 4.861175 6.4773684 -3.2715845 -4.671981 1.3714651 3.618414 0.09259504 0.35286683 3.3537848 3.7014215 10.512538 -3.9605577 -7.617018 -1.4498686 -0.633603 7.485727 -5.414431 2.0987704 3.5082603 -0.9778538 -3.816671 -0.5814555 2.976706 -4.863588 -6.976086 -3.3490324 1.672906 -2.2246275 -1.7683817 -4.7495255 -3.5979145 8.323107 -1.811193 -3.763978 -8.859076 -3.500017 5.8937583 -3.5347743 4.3143535 3.3995202 4.1277905 5.715671 1.9387493 -4.794659 -4.976447 -1.7957971 7.5856194 -8.169346 13.750005 6.6544 2.1821115 5.3830595 6.7819567 3.8485787 -10.435697 8.518066 11.369777 1.8308831 1.3011501 -0.9925889 9.4524555 6.4557676 -0.4811207 0.5031231 -0.39603537 3.9424882 11.590621 -9.191372 -2.637416 9.323227 -6.902519 0.463001 6.316348 -2.011308 -9.240183 0.106438465 0.23692843 -3.6423082 6.312497 3.01864 5.79895 -8.77564 -8.9139385 1.1211579 -11.14939 -2.911183 0.5262733 -9.287074 17.054367 6.0324974 -6.4798107 -1.2704073 -0.19317563 -1.552893 11.308291 2.6316125 0.9896134 -5.184076 7.7496815 7.688836 -4.078427 0.60328114 4.173897 -0.1649481 -5.111445 -2.9256256 2.6216192 -2.7735846 -4.9146066 4.590207 -1.6313691 0.11014643 14.244087 1.5459632 3.057268 -2.8000696 -4.1364856 -1.0770001 1.7941953 1.1742886 1.401094 -2.280158 -2.8455088 -10.702135 0.6356003 7.4630637 -1.2816961 2.0644715 4.611852 -1.8871995 6.79525 3.7844815 3.2923012 1.7304013 5.2093296 5.2876897 3.907922 6.3310432 -6.830382 0.0064140186 0.6462785 0.22894333 4.8708787 -4.7125883 -7.177826 -0.28717995 -11.313327 -0.48053735 5.417755 -2.46539 -4.38411 -1.366193 2.3439696 6.300609 -1.2108997 -4.5234003 0.012482472 4.4739404 1.2507899 -1.2320583 0.1267706 0.3522109 1.9655485 -5.33912 -3.8023465 -2.0106661 1.776906 -4.5744896 7.312373 1.791885 -4.03424 -0.5856443 7.5669913 6.0091324 -0.17930725 -2.5312908 -4.2709384 2.5742621 6.700793 -5.5300083 0.29863462 -5.7772923 -0.2402823 -4.857108 -6.983449 -0.8003307 -3.7543328 -1.4771432 -0.80943084 5.026911 6.13464 3.0426168 -0.33210558 0.175224 6.614432 11.465246 9.473131 -3.4667375 1.5671787 -1.265709 -4.5622277 -2.4628322 -5.960223 -3.6527612 -2.6349833 3.6732829 4.3413243 -1.5354508 3.9303 0.32608438 2.0738926 -0.7731942 9.672413 0.6607953 6.6515965 -1.5438849 4.024894 -9.968114 1.5883459 2.5487072 3.3244348 4.239	Cephapirin(1-) is the anion of cephapirin obtained by removal of a proton form the carboxylic acid group. It is a conjugate base of a cephapirin.
86290036	0.01999256 3.5412812 -2.0187385 -0.26444322 -1.8555965 -5.6947722 -1.6948538 0.60771334 3.259436 2.9452643 0.31580508 -5.299644 -2.983533 2.4536316 -0.9229788 -0.9843573 4.997226 -1.2883499 -11.07378 2.8796382 -2.4322958 -8.097193 -5.66405 -2.646941 -4.854917 3.646061 0.82014954 6.1254873 0.59315866 -4.350714 1.88848 -2.693388 2.7660878 6.702052 7.509288 -0.98520356 -2.9677286 3.500179 -0.41148514 0.49366012 -5.243653 1.9691752 1.8080146 -1.6314205 -4.047155 -2.1174781 -0.5645892 2.8308635 -1.3975207 6.4964075 2.7645016 -1.8618667 3.9311826 1.9002397 2.836773 3.4475338 -1.355967 3.3123853 -1.3152133 -1.355161 3.4362595 -3.5087764 0.40590933 6.198718 -2.894243 -2.2420254 4.668275 4.884621 1.2574813 -3.949811 -1.1868496 2.9033852 -5.8178644 -0.6115861 2.1888838 -3.166327 -5.1176934 7.1035433 2.6885483 4.079009 -2.6587634 -5.019988 -1.0762671 4.8893204 1.9772912 -2.6254969 3.929842 0.015406311 6.1252327 -3.2441247 0.15002139 0.06911005 -1.4117001 0.5149521 -3.7348888 1.3565896 2.2270985 0.42092416 -1.3169247 -1.9775552 2.870682 -2.706253 -7.3921347 -1.0643398 7.178989 2.6314466 0.124242514 -1.8725812 -0.58799636 5.5919905 -3.6316102 1.0504862 0.61941797 -0.8123366 8.725778 -4.1942387 0.55748415 1.5619743 5.4775457 5.241677 2.6257215 0.63759923 -6.67727 -2.8322434 4.2574024 -9.528206 8.2876625 5.0158024 -3.593541 6.008339 1.950119 0.10202252 -7.134775 5.7819195 11.443603 1.994337 3.6391697 0.52335894 8.066461 6.608713 -1.2503232 -1.5210879 1.2457829 4.1283493 6.177697 -3.384955 -4.489333 6.6134157 -6.221243 -0.9941264 1.3113751 2.738855 -6.635077 0.7489131 0.362807 0.7888341 9.973423 3.4952273 7.620389 -5.075747 -8.286169 0.070981935 -4.5352173 -2.956541 0.5394668 -2.5955012 12.593103 4.9537725 -6.320814 -2.613714 0.38854712 5.6272306 4.3902893 -1.4516829 -1.8447329 -2.2296162 3.6015627 6.1469116 -2.8765311 0.10631937 -3.32458 -0.499107 -7.2030525 -0.16768667 3.6807058 -0.79035914 0.56527126 -0.8168995 3.5490046 0.8104514 6.3004513 4.1781025 1.6608645 0.38546816 -0.8004468 3.3530674 3.9332561 1.8475313 1.8411851 0.8874892 -0.805349 -0.870464 2.4712272 7.106673 1.5212429 -0.43881086 1.8159306 -0.088657856 0.59016794 3.3629653 2.441171 0.284004 -0.86754864 -4.3591614 2.4095986 3.1625597 -1.0081162 -1.2066022 0.5304534 -0.67650807 2.932033 -5.0755615 -3.695718 3.1015596 -4.625483 -4.579984 -3.188995 -0.38372746 -0.3647047 0.9808689 0.751744 0.8887845 -0.063038886 1.1402595 -1.2184637 1.8261606 5.79595 1.0293931 -3.5885804 -3.8485806 -0.71639 -2.404666 -5.2730136 1.9414978 1.7984673 -2.3019767 1.4720502 0.18402538 -1.973722 -1.5859452 6.2525725 1.2453454 -4.439556 5.6482935 0.5746136 5.986607 4.0309963 -7.3555803 -2.3040192 -0.7477565 -4.3399177 -4.0767026 -0.9784465 1.6115963 -1.2576914 -1.731591 1.7935832 0.25612375 5.590523 -0.49852088 -0.95581883 -0.7697971 -0.14038649 2.8690305 6.953262 2.9519148 0.060797617 -0.74730116 -1.2157056 -0.5283888 -4.6983995 -3.6096716 -0.94060755 0.9119779 3.8752844 -5.558882 -5.303674 -1.9699328 6.595566 0.8082126 2.7337744 -4.836585 10.82898 0.21616986 -0.35446703 -9.196478 3.0777574 -3.135152 3.5441103 5.1048284	Chrysopine is a spiroketal and delta-lactone resulting from the formal condensation of the carboxy group of L-glutamine with the anomeric hydroxy group of D-fructose and substitution of the 1-hydroxy group of the fructose by the alpha-amino group of the glutamine. It is found in crown gall tumours induced in chrysanthemums by Agrobacterium tumefaciens. It has a role as a plant metabolite. It is a spiroketal, a carboxamide, a delta-lactone, a triol, a secondary amino compound and an amino acid opine. It derives from a L-glutamine and a D-fructopyranose.
46878595	-4.893947 15.255618 9.154161 -0.8339461 1.5399451 -41.149284 4.459755 -1.0281856 25.147917 8.730447 -1.5883341 -10.964844 -20.24742 14.890922 10.840961 -6.207714 10.979462 -17.48758 -49.282524 23.424328 -11.535673 -29.458652 -22.769714 -10.26161 -18.770094 4.823389 4.7389555 12.180845 3.2963111 -11.200306 4.751056 -3.406153 6.4527836 17.798649 35.275063 -0.7760114 -10.835001 20.606564 4.825085 -0.17086475 -23.428873 7.27874 -4.372566 2.6120706 -5.853089 0.9108145 -2.1041574 15.0381155 -2.1849906 43.017776 14.166473 -6.4232397 20.470211 2.4756293 30.59383 0.46682864 -8.365244 19.453104 -7.9695005 -4.7008038 8.428447 -15.347039 1.4004198 11.249525 -11.90947 -1.1689821 8.198439 8.708252 -2.4793587 -16.138577 1.4370116 9.762468 -18.768246 9.284727 0.78085816 -13.747834 -33.70174 23.586964 -2.53309 4.3023286 -17.13922 -14.688051 -10.775998 5.3711185 10.7581215 -3.5750883 19.338667 5.7640667 15.682823 -7.2912602 -1.6574844 -1.2335548 -1.2941455 5.6829033 -2.8286078 -11.220452 17.068977 6.924613 -0.03545752 -7.368997 19.363138 -1.2599705 -28.179688 -0.7958789 19.117832 9.124833 -1.4027507 4.3680816 3.9874272 8.789269 -14.481653 13.384161 9.705117 -4.972353 30.056173 -19.76503 -9.613809 9.941362 21.246859 16.7076 19.86662 7.089918 -24.678562 -7.2922287 12.630944 -39.849144 31.872808 15.996934 -25.456474 15.992722 -0.51534677 8.1673975 -23.82206 32.877377 43.710175 9.84135 11.479044 -7.0721674 30.5186 27.668024 -17.971487 0.29916394 8.87735 8.580636 45.398197 -14.387237 -16.453617 32.67098 -26.051188 5.235542 19.158077 8.635216 -19.420439 7.3971987 -0.41978762 12.8681755 37.797222 20.706749 39.921116 -8.559706 -36.80076 2.1519914 -17.433483 -1.0688683 12.168239 -5.206446 58.06963 14.672165 -21.327154 -0.39700162 15.938172 22.607275 16.981308 -5.859265 -6.6916904 2.013421 25.640717 24.797503 -5.8041277 -3.1781223 -22.574465 5.014774 -20.000538 0.071501344 2.26411 -8.126856 7.6862993 -17.581923 7.1006937 -2.4537904 13.167177 10.933397 4.395285 14.456446 1.2374756 16.044025 3.3374436 1.9746932 4.074431 4.800617 2.9885607 -2.691812 11.39903 27.230759 11.576744 -2.213101 -5.7978163 1.3434219 -0.8530896 17.241875 4.380897 -4.9893217 -16.412142 -8.447482 -11.156394 16.695822 -4.4170995 0.9218207 10.261649 -13.6538925 -5.301488 -3.3125224 -0.40025914 19.880049 -8.041406 -20.553478 -19.821997 5.8183684 10.238953 9.315729 0.7162965 5.255372 6.472571 4.182095 -5.460501 2.380515 23.150568 -1.615651 -28.383577 -12.404608 -7.511479 -3.7247202 -1.3234999 -4.263992 17.60126 5.689764 2.8776588 -14.571789 -5.2047253 -4.0115457 6.7771816 6.7006598 -13.9967785 11.280875 14.660204 17.427917 -0.3683998 -30.602564 -14.076184 7.905838 -15.341769 -13.584668 6.098909 -1.9451026 4.165269 -9.139547 14.946225 10.827467 19.964968 -3.8099036 2.3321486 1.8283209 1.7355005 1.525608 31.961498 29.880362 -2.5643232 -14.264984 14.807308 13.13048 2.143421 -6.7352834 3.8554018 -0.06720732 20.62775 -18.490337 -12.435432 -8.752651 25.168003 7.4894185 8.973211 -11.376138 35.537537 -2.5326107 9.591835 -29.688236 -4.558799 -7.9239974 17.160048 7.7853675	Alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc is a linear amino pentasaccharide consisting of three galactosyl residues, one N-acetylglucosaminyl residue and one glucosyl residue (at the reducing end), linked as shown. It is an amino pentasaccharide and a glucosamine oligosaccharide.
44468216	-0.56682944 6.6873045 0.6275735 -1.8007569 1.3575964 -8.8884115 -7.3641696 1.8498735 3.750434 4.48034 3.0549939 -6.251238 -1.871343 6.7203727 2.8945408 -1.5881168 4.5384865 -0.8325108 -15.828238 4.671412 -2.450745 -3.8988938 -6.2858047 -3.253522 -4.678443 0.36295268 -1.3313766 5.7844267 -0.08782661 -6.484031 2.5655594 0.1899924 2.5975327 5.313781 8.062542 -0.41612792 0.006962776 4.872272 2.6092026 -3.545411 -4.8933268 2.473416 0.058886737 -2.1819775 -4.196491 -1.6081336 2.4491963 1.1628573 -0.4595248 5.0461884 5.195976 -1.3786511 4.513553 1.8315332 0.8188677 -0.17018387 -1.9863355 -0.013475608 -3.4524112 -4.377103 0.6464865 -3.051135 1.4353608 4.763339 -3.3636281 -0.4218319 0.4393161 1.0826678 -1.8664762 1.434137 -0.9679837 1.9393828 -4.8913565 0.8985807 -1.9809554 0.6239377 -4.6488457 5.9617877 3.3617647 5.0749803 0.3722464 -2.7006443 -0.38533816 4.6940613 -1.7817414 -1.0435249 6.096664 -0.03889343 6.203202 -3.2831895 -1.6219698 -5.742385 -0.9485382 -0.7781535 0.6176102 0.519731 3.4119983 0.3250218 -2.909603 -0.36888117 2.9513211 -0.7760196 -5.794752 0.72115237 3.3700914 2.3491359 3.5227282 0.22106472 0.09204654 4.108835 -3.3942323 1.073961 0.82772696 -5.379635 10.523289 -4.5500717 0.58371127 3.0160317 5.6512685 6.0996346 4.7361436 -2.5468657 -8.418616 0.26331764 5.76463 -6.545207 10.062374 5.342617 -2.9700904 5.34464 1.3195587 2.1281023 -7.6392155 6.66003 12.356751 1.6406147 0.91664714 -3.4087384 6.928726 6.9401307 -1.0449071 -0.27858078 4.6936264 2.921906 9.914201 -5.46194 -6.437826 8.657856 -10.117502 0.92583823 7.027491 -0.603217 -9.294482 2.1295915 -0.54370356 1.6139462 7.2045546 5.299765 6.5605187 -4.0349884 -3.2173917 -1.590262 -5.54613 -2.5223382 2.152533 -4.951683 16.225203 3.9661002 -2.5599344 -1.8181757 1.1063911 0.4782215 7.962149 -4.778036 2.2643826 -1.5720778 4.488719 -0.11468667 -1.8363905 0.3729291 -1.0203314 -1.236242 -1.7588971 -2.1539626 5.7142506 -0.3539521 -1.8210983 -1.1147372 0.5682414 -1.4999571 10.750839 0.06721005 -2.2779467 -0.37282783 -1.4119875 0.81871724 -0.33512157 -1.965815 1.8304232 -0.99288315 4.981885 -2.764635 3.2994182 4.627956 2.5526307 1.0823289 0.51510596 -3.100508 6.355593 3.9459429 -0.13127275 5.6752963 -0.28137252 2.9626584 1.5917777 5.6625595 0.06733748 6.6699114 1.7688111 -2.3355386 2.044684 -10.795925 -3.9545999 1.3580393 -4.6354823 -2.4784288 -0.1565831 -3.5672405 3.4205446 -0.45346707 -0.07273932 6.034424 0.35282233 0.91680986 -2.4203157 1.2017183 3.2439494 1.239992 -3.1093843 -2.774123 0.8527063 -5.550493 -3.8384757 0.33851877 2.526438 -0.1562678 1.7361742 -2.0547037 -2.6995416 -0.29930645 2.2621071 3.2017684 3.1313498 1.8971695 0.73469466 4.377874 0.7230136 -8.970579 -1.9409786 -2.8596017 -4.7690473 -2.3968418 -0.66297936 2.360918 -1.0943074 -2.6905994 1.508328 2.571764 1.579101 0.6873692 2.3761249 1.0296311 0.8996337 5.4661326 12.925712 1.6768634 2.7711682 1.5751348 -0.36910942 2.0114775 -1.9204922 -5.3827634 -2.8479424 2.2325058 2.9442928 -4.7213254 -1.8950859 -3.4375157 3.5139756 -0.4420728 4.4229884 -0.7431996 10.352711 -2.57847 1.1495941 -8.891397 -0.008154742 2.3367147 3.9754694 2.4351668	GS-441524 is a C-nucleoside analog that is (2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile substituted by a 4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl group at position 2. It is the active metabolite of remdesivir and exhibits a broad range of inhibitory activity against various RNA viruses including HCV, parainfluenza and SARS-CoV. It has a role as a drug metabolite, an antiviral agent and an anticoronaviral agent. It is a pyrrolotriazine, a nitrile, a C-nucleoside and an aromatic amine.
439742	-0.51190436 1.1877795 -1.1031247 -0.61254895 -0.30244276 -2.0547407 -1.7074218 0.51407254 -0.8157138 0.54760414 0.6689197 -2.7495306 0.7303747 -0.92677975 -2.1421986 -1.4304663 0.41804653 0.6124846 -5.424865 2.0465739 -0.21567228 -0.9415971 -1.5061272 -2.7079432 -1.197142 0.8590295 -0.3462547 0.68347603 -1.5096775 -3.1293497 0.5625537 -0.508429 0.83920914 2.421544 2.3302531 0.2149082 -0.71948916 2.1452122 1.3104542 1.0914822 -1.0277843 -0.21661067 -1.1289413 -0.39509028 -3.4794617 0.16388062 -0.09325676 0.54647243 -1.6385412 0.30789295 2.4706597 1.1876043 -0.3280474 1.6549246 -0.5440643 -0.07269656 0.7879932 -0.14117719 0.050897855 -2.1790607 -1.4957376 -2.2625928 2.0800927 3.6877508 -1.5988817 1.9229407 1.3948183 0.51185715 -0.8182305 2.1380103 1.2305782 2.48697 -2.6197305 -0.5713402 -3.1617262 0.3632757 -1.044579 -0.07243336 0.5870731 3.3773074 -1.6828595 -0.8316918 -0.8957263 3.967771 -0.057988405 -2.045298 0.3363566 1.3149899 2.138765 0.76510143 -1.1638343 -1.5292029 -1.1168754 1.4524679 -0.058795787 0.5368326 0.81121206 -1.3212489 -1.3890731 1.3889605 2.6902874 1.2592069 -0.65754277 -0.658154 -1.5760298 -0.07306036 0.662299 0.98388195 -1.2684481 1.0332243 -0.1498347 -1.0328848 -1.6856624 -1.1138632 0.5237135 -0.2539958 1.033093 1.8245856 0.9861249 2.0834465 0.48067316 -1.318816 -1.8199153 -0.20881131 0.60055393 -0.91633856 3.2622647 2.1896465 -0.13608354 -0.0038348436 2.5619304 -0.6479514 -1.293458 1.053817 2.6030412 -0.72743213 -0.9024099 -0.13691588 3.4949198 -0.22245617 -0.31092602 0.6915057 2.4924145 1.0929475 3.5341806 -3.198624 -3.0458848 2.7309985 -2.4699883 0.51338136 0.7325665 -1.021724 -1.1566099 1.1492684 0.7404486 1.7003963 1.569893 2.357202 0.591637 0.4941061 -1.2057407 0.13149261 0.07035145 -0.7282419 0.26314473 -2.9104059 4.3274584 1.6565628 0.3975492 -0.69668776 -1.7093911 1.1609745 2.091882 -1.754621 0.56022376 -1.1555305 4.942545 0.5453037 -3.556887 -3.6920288 1.6189581 -1.0141255 -1.1907594 -0.8329616 2.6183465 1.853969 -1.8090972 -0.8054199 2.1436462 1.0456836 3.9729176 1.9096466 0.029109403 -2.1469903 -1.0455889 0.5763319 0.36921966 1.373483 2.174226 -1.3861663 -1.329192 -0.5217318 0.8346782 -0.15483871 0.33170414 -1.1055984 0.73080087 -0.14351124 1.8153354 0.1555419 0.35737813 2.0001435 0.20356128 0.063642286 2.4219935 1.465908 -2.1914198 1.516919 2.8245664 0.48572037 -0.06519894 0.88121957 -1.316546 0.66370726 -3.6563065 1.2111719 -2.4440832 -0.25010452 -1.8039695 2.7462401 -0.50970584 3.2935042 -2.3681145 -0.5522089 0.0005991757 0.9938305 0.80482435 0.07300796 -0.7543828 -1.0357561 1.5194739 -1.2449485 0.3625868 -0.02276127 -0.005876079 -1.5064421 -0.023954362 -1.2439456 -2.025715 1.2169588 1.6153703 1.1926471 0.91534376 1.5723085 -0.781356 0.7144271 2.343264 -3.9347835 1.297825 -0.33666036 -0.7481107 -1.6630094 -0.64527875 -1.8002509 1.5487816 -0.66397536 3.5105135 1.2833519 2.1871552 -1.9550213 -0.68762696 -0.00973925 1.2725611 3.8032954 3.3891451 -0.14738616 -0.2757973 1.4983741 -0.979895 -1.4187478 -2.7614214 -2.3849177 -2.1310666 -0.06232132 2.3672984 -0.48563847 0.21907882 -0.22794959 1.243504 0.066383876 3.9937057 -0.17739552 2.4970984 -1.163895 -0.39960432 -2.931997 -0.23253247 1.4404409 2.8298032 1.805988	3-cyano-L-alanine is a cyanoamino acid that is the 3-cyano-derivative of L-alanine. It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It is a cyanoamino acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 3-cyano-L-alaninate. It is a tautomer of a 3-cyano-L-alanine zwitterion.
168871	1.320096 7.729279 -5.6912556 -3.2579896 -5.6057487 -10.230789 -9.741606 0.0016689822 -0.52057356 4.4579544 5.610972 -8.69225 -1.2005582 12.752428 0.5992633 -0.10358177 11.514368 1.6591465 -11.342401 9.785796 -7.4863224 -3.9345737 -11.971441 -6.068676 -6.224719 -2.6001298 1.6923431 16.93281 -5.3579006 -7.2617846 2.2078536 -3.38598 0.056939185 9.125072 11.678105 0.65941405 1.435195 3.6129832 -7.3638725 -0.078834444 -3.1359072 3.0901492 8.271809 -2.012137 -3.414974 -6.486728 6.960381 -2.9209216 0.6943484 3.7317145 9.744454 -5.021925 4.322538 0.9293575 -3.4921007 2.368427 -2.735533 0.53449774 -7.071444 -3.4254491 2.7036312 -3.4019668 -3.1220489 13.707716 -6.180418 -0.76203394 0.7138262 7.3941994 -0.50364596 1.1571821 -5.404917 8.303007 -6.7017183 -3.8368096 1.9809004 -4.9547143 -8.759942 13.55398 10.45324 15.32454 -2.4018652 -1.2176385 -0.4159673 14.711235 -0.18626928 -9.986501 6.890549 -6.31915 19.39269 -10.8193655 -1.7379969 -2.004376 -4.852395 4.167971 -8.479503 10.718434 -5.04139 3.2993631 -8.926188 0.5383213 -1.0904608 -11.042933 -12.9696045 0.3761084 12.380492 1.4778066 -2.591419 -10.7863 -9.607897 10.994347 -2.2486966 -6.7454696 -2.1129012 -3.0605624 16.396166 -11.217365 3.3195546 5.078992 7.9179745 11.026815 -1.2313933 0.85034424 -7.640491 3.8971958 12.3732 -14.13619 17.609709 8.151075 -0.37923646 8.657388 10.06214 0.30266473 -18.157846 9.266462 16.826725 2.0950456 5.039896 1.4994186 8.233734 13.650879 -4.60537 -2.850465 -0.30369297 5.3374486 8.848233 -4.896544 -8.380199 9.177841 -7.9677925 0.89128786 2.4320056 -2.2345445 -16.061167 2.7302983 0.9245121 -6.5385222 7.0509243 3.2224786 5.6281133 -10.071364 -9.32945 0.6974894 -13.99565 -6.8595676 -5.1237655 -9.849146 18.8028 8.063203 -8.058405 -7.580489 -7.0007825 3.159027 8.818846 -1.1612275 -2.097247 -6.7845793 0.4303463 12.937737 -8.68004 1.5209358 5.75141 2.268611 -7.090396 -0.8417399 8.271292 -6.212228 -5.7430496 7.77773 -1.987345 6.0385766 13.828505 1.7725583 2.2955182 -5.445218 -2.8138084 2.2599723 7.3127275 -0.85942256 2.475808 5.7945595 8.850018 -8.390585 3.364022 5.759797 3.9200592 6.3533683 7.772298 -3.9643755 4.1304884 7.2129936 4.653281 0.7295742 -0.8648161 0.25368527 6.3540545 5.620462 0.6247489 -1.803764 -7.717802 -0.4100779 7.372788 -14.094357 -4.248567 -6.3605995 -10.512602 -5.640832 -0.3310699 -4.6858726 -1.966594 2.4524283 2.2013962 2.9022079 3.2069042 0.21225095 2.8491066 2.2217495 0.021027789 2.272911 -1.0094343 -4.6757383 -2.7755628 -9.134192 -8.356556 0.34516835 -4.057043 -5.1856604 1.5219934 4.087022 -6.658835 -2.9489045 10.63072 7.8932023 2.4543037 0.8748419 -6.0590973 4.003014 6.414479 -9.852539 2.6282752 -2.3325722 -5.201941 -1.3733356 -11.094107 1.0691308 -11.859763 -2.8814244 0.09628558 1.0884764 6.5303574 4.115384 2.6905186 -8.547384 -4.7761993 13.929944 15.094921 -7.44969 3.832249 2.557307 -9.114479 -9.664088 -16.83949 -5.931652 -9.394159 8.477231 4.4308505 -10.699643 -7.156009 1.6616119 10.809408 1.9226651 3.9252532 -2.6306193 20.097162 -5.2001286 -3.509054 -13.923448 1.4553717 -2.966416 2.1448026 8.517364	Dihydroergocornine is ergocornine in which a single bond replaces the double bond between positions 9 and 10. It derives from an ergocornine. It derives from a hydride of an ergotaman.
21629954	4.6679215 7.2266293 -1.0651168 -7.396087 -10.299829 -13.846193 -10.982958 -0.118650615 4.70719 8.325476 13.149853 -7.480681 3.1059368 8.702204 1.9801764 -1.6151782 10.915489 -1.215432 -18.024546 5.6488986 -2.4262016 -15.799132 -11.7336235 -5.195907 -12.5532675 -5.2202578 1.3484733 22.742952 -1.4374763 -9.93703 3.694875 -6.261188 -4.8515825 7.824364 15.849757 0.3346872 -0.49960548 10.404679 1.0828997 -1.5049037 -5.2347054 7.2907257 9.2455845 -8.97803 -4.022685 -9.758074 -1.0764178 0.106687516 -0.7351849 9.752028 15.287683 -7.4734664 5.7241426 3.048117 6.6060185 3.9212646 -4.0279813 3.7857296 -3.7321346 -1.8240098 3.8651645 -9.934016 -2.7359653 21.751348 -5.669306 4.407691 9.092968 1.9579239 8.691136 0.2706253 -4.6932664 5.4782314 -14.305499 2.3166063 -0.60134363 -1.4952565 -14.3583355 17.87521 4.2251134 11.583286 -11.087376 -0.5591356 1.5123378 13.367839 2.3194828 -12.206925 6.1936655 -4.267063 23.49442 -5.856882 0.36219528 0.41500008 -2.5152044 4.234127 -8.296707 3.8597891 6.2705035 2.367688 -3.3570378 -5.611404 7.304848 -10.774677 -12.627114 -4.6845875 2.8633268 5.4610467 -4.3667984 -14.619565 -6.2497125 13.709355 -5.6049914 -1.2328912 -4.335053 -1.9236724 11.238086 -4.582888 -2.65699 5.6495495 9.770676 10.104379 2.7499962 1.8110573 -2.4843006 -1.8397003 8.038828 -21.353685 20.185627 10.492165 -1.3080107 11.006695 8.76185 3.4122713 -17.54722 12.594786 17.611614 5.0691648 2.7829463 5.500556 18.187853 11.403968 -3.57334 0.5086888 -5.651332 3.7576652 7.1930995 -20.53851 -5.907022 7.9544916 -8.512225 -2.6364586 -5.674106 1.752974 -15.413531 6.288271 7.2541933 -0.70902056 9.538735 10.499245 14.956309 -7.8715687 -15.53517 4.043557 -3.7029123 -11.507341 -7.3418274 -3.8149993 21.60414 12.100457 -17.761314 0.24405114 5.009872 15.046976 0.64168304 8.056594 -9.399867 -6.044201 7.498154 13.387593 -6.512855 -5.778455 -1.9781976 4.2731943 -15.864272 -0.34498227 3.7031689 0.58721393 -11.690323 6.2214384 3.5491786 4.4712095 9.682392 11.733547 3.8157835 -4.0119796 7.500945 -2.798679 14.644959 -0.059823826 2.5996237 7.6833515 -2.2960205 0.608562 3.67015 14.178983 2.5162191 2.0162802 10.244807 0.7686622 6.4514403 9.005751 1.3373929 -5.515187 -1.3803792 -11.586222 0.75176215 6.4731092 -1.840255 -4.6512427 4.5244026 6.3881483 3.3875675 -0.9696037 -8.281416 4.8567038 -8.482556 -3.324082 -5.209041 5.6146803 0.8947387 8.042606 4.7411995 5.231432 2.7513666 -6.754824 6.126853 6.6112866 5.3466797 -2.08967 -9.729276 -8.970815 -5.3407125 4.763067 -4.8375263 0.72847944 -3.06231 -6.5918427 -1.3845315 1.7715915 -10.513029 -7.9610705 5.443853 2.2210214 -3.0590162 0.8828033 -0.8355005 5.064368 1.31894 -4.521446 2.3169956 2.8186862 -4.8982553 -3.0370235 -3.4654932 -3.0171952 -1.9770429 -0.83646625 -0.9810625 1.0963724 6.799371 -3.9148533 -0.021370322 -7.447109 0.5017455 10.290797 10.730474 -2.2338398 -3.275066 0.16736597 -2.6423297 -3.1507132 -16.290096 -0.8399978 -3.9513054 6.84119 2.9323454 -4.0716066 -6.4907336 -4.4207125 7.591287 4.01219 10.958433 2.3978198 16.214056 -1.4055867 -3.2378213 -20.910713 1.6635884 -3.2785623 1.7289325 10.708006	Ajugamarin H1 is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, a diterpene lactone, an acetate ester and a spiro-epoxide.
266	1.4077488 4.277738 0.17136651 -0.6221674 0.31810609 -3.6688933 0.14236706 2.609675 -0.26024583 1.8551184 2.9062145 -2.7847104 0.1931375 0.3780998 -0.65485716 -1.5019664 1.8435489 0.53288585 -4.9832125 2.6336987 -2.4849424 -3.043929 -2.1462927 -1.7102039 -2.3436296 0.45214987 -0.02122125 2.3809266 -1.7984948 -2.3941925 -0.7425867 -0.7680883 0.4361562 2.4831514 2.9861073 1.579657 0.07505077 3.298555 0.24014099 1.2071017 -2.0428476 0.87359095 -0.94565725 -2.0897102 -4.2859535 0.6467442 1.0415232 0.34665978 -0.45704642 0.89632595 3.3986373 -0.0020880178 1.612002 2.2952025 2.7724109 -0.863444 0.23407249 -1.1464194 -2.0639048 -1.8869686 0.21243235 -2.9624221 2.2432518 4.6485267 -0.26857716 1.4500619 0.019514084 -0.46072847 2.505399 0.7179172 0.19810545 1.7837391 -4.5067725 1.5546365 0.25868458 -0.25514734 -3.1625319 2.0005786 0.29099253 0.9994853 -0.67342097 -1.6022162 -1.0978744 1.178621 -0.34638396 -0.32121068 2.367315 1.3718884 3.3769748 -1.701827 -0.14956579 0.91104853 1.337165 0.5472268 -1.0795124 0.5345748 3.82402 -1.0919014 2.4144454 -0.2610593 2.5301821 1.3130246 -2.9742067 -1.13974 -2.382287 -0.14718908 0.4312848 -1.0655009 1.1435784 3.740372 -2.2669353 -0.9454759 -1.8685769 0.11979405 0.8709287 0.5517098 -0.026333563 0.3209902 1.5000467 1.2830666 3.033245 0.3507282 -4.3876176 -0.24315833 0.99240106 -3.4029686 4.1968536 3.373042 0.42883384 3.40805 3.0320318 0.5403663 -3.3919513 3.3377087 4.7018514 0.041758984 2.8772814 0.7270621 5.370228 2.5772943 -0.69544446 0.39374328 -1.3282157 1.8977809 4.395656 -4.8332343 -1.1797032 4.00486 -2.9123657 2.0043774 2.1667974 0.82961017 -5.016263 -0.1380265 -0.7646509 1.6732488 4.058666 3.940487 5.297086 -1.8809887 -4.120991 0.85566354 -3.8988764 -1.686413 1.4039004 -2.138954 5.120374 1.9850007 -3.4940524 0.78912973 2.5048952 3.9771416 1.5217359 0.56607354 -1.1254547 -0.38630342 5.324843 2.4347744 -0.23239839 -1.6338705 -0.038857907 -0.34031552 -2.2727187 0.38773024 3.0053153 0.68039197 -0.0912386 -0.113884956 0.5137351 0.45995992 1.7583973 4.3481507 1.9193343 -0.9880042 -0.6796576 0.75489694 2.7193737 1.1473606 -1.4706793 -0.18486099 -3.2377636 -1.3187506 2.8621957 2.6766942 0.98394895 0.5872909 0.28364992 1.2906312 1.7697165 3.8214612 -0.33327815 0.04362005 0.500412 -1.4597945 0.7635173 0.32676694 -2.0389087 0.16289264 4.0133576 -0.08193852 -2.3245656 0.8432243 -1.8966916 2.910267 -3.5267842 -0.8258784 -1.4181916 1.1959308 -1.9092631 -0.48727095 1.1712632 1.6338884 -1.8710924 -1.0464752 -0.5793316 0.5505469 3.4376454 -1.6060344 -1.9897692 -0.9074288 0.19538584 0.7067248 0.5269963 -0.50371605 1.9201869 -1.2515881 -0.5215738 -0.5125145 0.08501898 0.2948325 1.9019338 0.09515649 -1.1443257 -0.2830069 0.78119576 0.5785944 0.9153228 -2.4181957 -1.0470333 -0.41085 0.44006366 -2.1367323 -0.48386207 -1.0221559 2.3841333 -0.24925736 0.80710304 -1.605196 1.2072159 -1.8754798 -0.37056062 0.45425403 2.699796 -1.3852948 2.2008653 2.742198 -1.4190373 -3.277385 0.6214778 0.025736734 0.10855831 -1.0603386 -1.8616809 -0.20166415 1.7692432 -1.160414 1.9065619 -2.0399175 1.3342613 -0.18362102 2.8325157 -1.2949401 2.2333686 -1.3430526 0.635789 -2.5810082 -0.603823 0.99110454 1.9117105 2.477159	Butanoyl dihydrogen phosphate is an acyl monophosphate where the acyl groups is butanoyl. It is a conjugate acid of a butanoyl phosphate(2-).
15979	0.4323734 0.38213363 -1.6090394 -7.6250954 -1.3933914 -3.8997698 -0.21510224 3.1010535 -3.698983 1.671279 1.4587597 -11.584133 -0.07526226 2.4200735 -1.8339473 -3.1556492 -3.2233465 -2.2157423 -4.9780135 0.61059743 -7.5667677 -2.8484812 -3.2021303 -7.744286 -3.7315722 2.0418854 1.208523 9.723006 -4.3562875 -4.2188325 1.4665673 -2.9357462 -4.0849566 5.3902993 7.6423154 4.557547 -3.6484108 3.6395452 -5.1180086 4.0967855 1.2431607 -5.38286 -1.5578501 -3.3762655 -9.18085 -1.4807448 -0.13771087 2.5540023 1.7232765 6.445278 3.4239407 0.37200034 2.1571326 3.4358377 2.2725437 -3.7317138 3.2074423 -1.073121 -0.18032643 -3.628261 -3.1728258 -9.445512 5.115578 10.671946 0.69838977 2.7152748 3.3901594 1.2226192 0.61541367 -1.8540572 -1.1698728 3.109099 -7.436235 1.2686703 -3.0733218 -0.51394534 -2.9495091 5.859727 2.347287 4.624559 -4.9473386 3.2779992 -1.0454577 5.354443 2.1835108 -3.581849 4.0625787 0.60845363 11.638701 -2.834715 -1.4021517 1.6982226 1.5544078 -1.9867641 -0.24831742 4.333296 -2.1248596 2.970531 -0.34865832 4.942697 1.8960766 2.8769445 -2.5898597 -1.0075002 -3.4298825 2.5022087 -3.3699248 2.1819763 -0.916851 6.194913 -4.472163 -2.146925 -7.701677 -0.40362048 -1.1026465 -1.4978284 0.5217341 3.9102833 3.0512865 8.0515175 5.7851706 4.7719464 -2.9338841 3.0612063 -1.2890694 -8.5332985 6.844816 9.424649 -1.5094349 0.27096784 11.4787035 -4.5526514 -5.8753242 2.4288979 1.406141 -2.942129 -0.49666044 3.7456203 11.165661 -2.1568384 -6.3064294 -0.05382733 -1.4631678 4.0815225 4.325327 -11.739037 -2.541643 3.4615765 -5.0894947 0.2494122 -1.9420756 -3.0892937 -8.349739 6.108882 0.68041724 -3.4634626 1.1742828 5.81324 6.5343227 -0.35560483 -3.9581754 1.8516824 -2.3388243 -7.54493 0.5678819 -0.07968821 3.7651615 4.833029 -2.9632735 1.1119983 -0.22465041 8.46364 -3.0266306 2.401392 -3.5046453 -5.5306344 6.6654367 6.5303288 -10.9045515 -13.386986 3.4812105 1.1511317 -1.5230113 2.2937243 5.5449047 4.0278926 -1.8576833 3.9598355 3.0384312 9.1003275 2.1020029 9.478274 -3.0970323 -4.279978 0.75370073 -1.6947085 0.5638628 4.231697 3.0046296 1.8521864 -1.9031208 1.3963141 2.599883 5.110592 -0.19260742 -3.9152472 2.2687678 -0.71091795 2.6619103 0.87053156 -0.72351944 -3.1832786 -2.513627 -4.226525 -2.7615812 0.47146145 -2.1291623 1.091754 4.3111553 -1.4412065 -2.8572974 0.7300285 -3.5152915 1.4781971 -12.089574 1.1279888 -3.5150511 2.385878 -5.2360916 6.23892 1.9113082 1.9857757 -4.544155 -4.3791075 5.8115573 -1.4262698 5.4398484 -0.79789215 -0.91328 -0.85835415 -4.4234366 2.683075 3.7392163 -1.650172 3.3213344 2.7198615 -1.3548815 -2.0088522 -4.14335 0.84071445 3.576263 -0.036514375 0.59478945 3.2272685 -0.810115 -2.305462 2.9238293 -1.1562802 -2.411556 2.1997237 1.3954526 -1.1983742 -2.2402704 0.6913179 4.995941 4.375761 2.2770073 -1.1220603 3.8618743 -1.583303 -0.77525234 -6.262917 -1.1887519 1.0198405 5.3167458 2.3498037 2.1379077 2.425603 2.800488 -3.4558542 -6.947143 1.5648929 -2.293888 2.0728917 6.7112913 1.5558269 -3.1426792 -0.33050635 4.163922 3.0229077 6.1605167 4.069192 4.8216543 -5.7736025 -3.0487428 -9.605539 0.35941452 0.7543783 0.095363036 3.1558588	Pristane is a norterpene that is an acyclic saturated hydrocarbon derived from phytane by loss of its C-16 terminal methyl group. It has a role as a biomarker and an immunological adjuvant. It is a norterpene and a long-chain alkane.
440583	1.4452064 4.7821636 -3.6423483 -0.8470358 -0.80336326 -7.6617165 -9.482974 0.7924044 -0.137534 0.97737944 6.6760764 -7.7105765 -1.8813645 13.758551 4.7892404 2.1074386 7.299672 3.0079594 -8.11356 6.731869 -2.7017536 -3.3558004 -7.623923 -4.788268 -1.1666028 0.1500777 -4.120941 13.378421 0.12800534 -0.33644015 5.4070525 -4.255303 5.6621833 4.180632 2.5294595 1.1996044 1.3077992 3.6956966 -2.3694317 -6.374354 -5.324501 2.099816 3.8182364 -2.7341337 4.767525 -7.288532 8.124718 -7.73641 0.89240575 2.766273 4.9814672 -4.5332036 5.4797587 2.7805018 -1.7301348 3.3527892 -7.5892763 -0.8427382 -4.2145586 -0.88284355 0.8757749 -3.2295134 -6.468003 6.1874413 1.0558348 -2.7042365 1.8506768 2.204122 -0.4022329 1.4365805 0.30312026 -0.88602346 3.014098 -1.7628131 2.2689714 -2.894179 -7.377253 14.143711 10.680443 3.8377461 0.18282157 -3.465199 1.580046 3.9586565 1.6146221 -5.7697845 1.8717266 -8.186587 15.139641 -6.7378316 -0.96232545 -5.4357433 -3.9812799 -3.0841258 -4.911051 4.0879 -3.0660598 1.2133877 -3.9596379 -0.9027127 0.6543006 -11.30037 -9.26067 -4.6385856 7.7764516 4.3852153 -1.5543059 -5.367567 2.0146158 3.6473043 -2.4722238 -0.9256896 0.21140336 -0.08970584 12.561896 -6.613971 -2.4680455 0.7157147 7.1702814 6.6668706 2.304452 1.4526719 -2.3750129 2.3238168 10.337943 -11.324664 8.014068 8.898954 -3.1246681 4.573495 0.8751443 2.2313244 -10.239587 1.8344153 12.018845 7.067872 2.7762313 -1.1666487 1.7785912 7.405712 -1.4555622 -0.7635277 2.2985508 5.491288 2.8862336 -3.1937902 -2.1620572 0.5849033 -7.6498694 0.41296032 2.3342092 -2.6712587 -10.425108 0.62548006 -1.6450474 0.3479098 5.8468003 -2.208713 0.5032236 -6.2649555 -5.554237 -0.31221193 -3.605215 -4.8609185 2.193818 -4.329498 8.728344 4.0623813 -1.3892076 -6.180165 -3.1564782 1.8708848 6.0529065 -2.4330294 -1.443847 0.2873922 -0.49900946 5.1383953 -3.8658116 6.1874585 1.7799422 1.0011473 -8.765795 -3.2148538 4.622532 -1.3134674 -2.3371572 1.3214295 0.46320134 4.294362 6.150743 -3.6508694 1.2968161 1.0564568 -5.9283433 -0.74094796 5.8563247 -2.4954138 0.10809736 1.518406 7.388581 -5.119517 3.1307952 2.882978 4.8206787 2.1081505 -0.21337488 -2.7387521 1.6946903 3.425358 0.8667626 2.2719884 2.0417054 -3.5845723 5.547997 4.021282 3.1478796 -1.3395945 -7.065116 -0.504588 9.107211 -9.474914 -6.3544755 -5.9811687 -3.33647 -5.344575 3.98418 -4.6421714 1.5380701 -3.3084168 4.6033916 2.845711 7.2672753 0.063716754 0.74416435 2.7149768 -3.904017 4.6656404 -2.8825169 -3.240522 -0.7409493 -12.7843 -10.309762 1.8379403 -1.4084473 -3.2654262 5.1198416 2.9682496 -6.1503334 -1.8623353 4.586028 9.128378 7.919801 2.2968283 -5.1999483 0.06524423 5.895125 -6.315724 -1.5084857 -7.9849243 -3.5081685 -4.6626406 -3.752074 3.572781 -12.475447 -2.4090517 -4.841865 1.0734048 2.2323134 6.3213863 1.004548 -5.1195545 0.4193957 10.187426 11.141057 -7.5738397 1.8836213 3.8629444 -6.193206 -3.553093 -15.496194 -4.4463787 -7.9201503 8.389006 4.199989 -7.367472 -0.40217707 -2.1049588 7.5461187 0.21407512 0.2649091 0.695896 9.467018 -2.8761694 3.1698394 -7.8385296 0.5302072 -5.518498 1.1200032 6.9810324	(S)-stylopine is a berberine alkaloid isolated from the plants of the family papaveraceae. It has a role as a plant metabolite. It is an organic heterohexacyclic compound and a berberine alkaloid.
94275	4.3515697 3.834682 -3.0186331 -3.0514731 -3.1543334 -1.0218241 -4.736235 -0.29457796 -1.0848414 5.0935197 2.3359203 -1.9527488 0.5157006 9.674534 0.5493734 0.57075906 6.7055216 -1.9750476 -3.6352143 3.5590565 -3.1957464 -4.4299593 -6.751323 -2.444632 -4.3026958 -0.1355613 1.1634752 9.313852 0.83639866 -1.8940402 0.8483418 1.519165 -0.8758965 2.1209419 6.6808357 -0.94646055 -0.09841423 2.9243326 -2.2615654 -0.77883005 -3.1606455 1.1778418 6.655929 -0.23682636 0.72114664 -3.1616893 2.1872504 -2.4847255 -0.8846276 3.5499527 3.9026532 -3.3451843 2.0874958 -0.39316225 2.3004708 2.9976933 -0.46534798 2.673829 -0.96379125 1.4002253 1.4539665 -1.4297758 -2.896327 5.010765 -1.2991781 1.4188373 0.25895515 1.9088869 2.1402967 -1.9409869 0.015940338 3.6137285 -3.141746 -1.9445395 1.7981699 -3.383753 -4.3356867 5.4807863 3.9843144 2.4385574 -4.580064 -1.0012089 0.44588536 4.7224355 2.4244692 -4.38986 2.7041328 -3.9969568 9.106745 -3.8329124 0.038131267 0.3031583 -1.1951182 2.308747 -3.5235891 2.2562325 -0.6526877 -0.38240567 -1.5040083 -1.053583 3.3469207 -7.4613075 -6.1414714 -0.96692044 3.6693826 1.6087239 -4.8696227 -4.1404877 -2.6612484 4.383647 -2.9133909 0.38282296 1.0191779 -0.027757406 3.2130764 -5.7998376 0.40999675 0.19376546 3.9269443 4.111585 0.15683134 1.8652669 -0.5979731 -1.4575711 3.4842086 -7.2207117 6.4933424 1.3494201 -2.3907871 4.3284497 3.1522896 1.5572406 -8.883798 3.2049341 6.455713 1.6572626 2.6072507 2.8312275 6.2504525 5.591479 -3.9266484 -0.2907538 -1.3691233 3.7930906 -0.06509048 -3.5187323 -2.5627503 3.6321263 -4.332892 1.0977116 -3.4630663 -0.57465243 -5.00547 2.3009133 3.0859017 -3.9646304 3.556356 3.6614046 2.858707 -3.2491481 -5.0264344 1.5940872 -3.8500636 -3.0926027 -5.9116516 -1.7588239 2.7405357 2.785846 -1.7598908 -0.12634757 -1.9123333 0.99992913 0.8189454 2.0407157 -2.5386064 -2.739585 -0.4106136 5.1543 0.0618767 2.4543016 1.7145021 2.9385202 -2.6165566 -0.68272686 2.042845 -2.4625268 -3.2794874 0.52069527 0.15608104 1.3853018 4.0415554 3.551193 3.294162 -2.9765422 -0.065898895 0.37242597 2.5953968 -0.81696296 2.0282123 3.4466066 2.1374671 -0.88100016 2.8779306 3.613594 1.0878552 1.7334054 0.97777635 -1.1638051 0.41602877 3.364348 1.0290214 0.32583845 -1.4482117 -1.5464668 1.4802842 1.9114459 0.95929223 -2.9481492 -0.8377051 0.45877656 2.6438115 -0.6986232 -2.1135964 1.0790138 -2.0946107 -2.0070453 -0.72747636 -0.10144195 -1.1631107 0.9533452 -0.13027735 -1.3180948 4.173068 -2.455154 2.0401824 2.1195595 0.39981022 0.42916054 0.36722094 -3.6704724 -2.553456 -1.7273772 -2.499957 0.014261991 -3.4484901 -0.6847812 1.1610934 2.312656 -0.4658588 -3.382209 0.8878634 2.1559196 0.4577982 1.6460115 0.13178034 2.7829297 3.5500758 -2.9739182 0.99840385 0.26468843 -4.705625 0.4456495 -3.6773062 -1.8762667 -7.107976 -0.88183737 0.24733166 -0.633873 2.4438663 1.2406305 -3.0591838 -0.9485805 -0.9153779 3.4439542 2.1293864 -4.75328 -0.85088855 -0.641075 -1.8394462 -3.5736792 -7.9933476 -2.0150406 -1.0592622 1.2833375 -0.88380986 -6.5867724 -5.461188 -1.4287115 4.7856884 2.199527 -0.63874197 -1.3656169 5.870339 0.932404 -2.2887595 -7.2556086 1.7404855 -0.99480826 -1.6988221 3.847847	Delta-guaiene is a carbobicyclic compound and sesquiterpene that is 1,2,3,3a,4,5,6,7-octahydroazulene which is substituted by methyl groups at positions 3 and 8 and by a (prop-1-en-2-yl group at position 5 (the 3S,3aS,5R enantiomer). It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a sesquiterpene and a carbobicyclic compound.
136234288	2.1323023 7.543144 -3.9794278 -4.3806043 2.305542 -19.539484 -13.219377 9.082526 -6.6045494 13.060453 26.3613 -20.591297 -0.12825008 17.914726 15.264493 -16.070993 6.8975224 0.92830026 -23.169914 8.72024 -13.15416 -10.999502 -5.568781 -11.656512 -2.0627637 -0.038073078 4.848714 18.748037 -16.893494 -14.765182 -8.066034 -2.183299 -3.8390298 13.985956 6.706919 13.129086 0.59925574 10.405167 -3.932498 -2.45454 -1.9679588 -1.7194877 14.3298645 -1.6971797 -10.587169 4.941411 13.03593 -7.577449 -5.150436 6.078666 9.911686 5.2998776 11.567561 10.971157 -9.0733185 7.6924896 -14.042492 2.8667445 -4.511728 -8.364303 10.261679 -0.66614056 -5.2802176 3.930501 -10.676307 1.9591503 3.7536056 2.6962907 0.69299245 -2.2408376 11.527116 -8.412218 -5.916876 -1.8857884 -4.765221 -9.9560175 -12.756464 20.62826 19.888659 21.60283 8.880882 -6.8034663 -4.3678656 14.23443 -2.2832215 -1.4558315 -12.828943 -0.4434381 17.190807 -3.3405042 2.0253756 -5.423929 -4.4672146 2.0660589 1.6892003 7.204129 10.823443 -3.274915 -13.377836 9.306766 -10.996165 -5.810919 -15.338593 7.4634495 -0.5165138 7.896877 -5.297241 -9.78263 6.8652368 8.224118 -23.650274 4.2814927 -7.45596 -16.367968 7.907053 -0.68567157 0.93254083 6.071271 -2.6887171 31.035059 16.427717 -2.2748685 -5.285204 -7.906285 16.894318 -17.40977 19.11551 3.3060532 1.1835911 12.494422 10.593706 -8.866791 -9.076491 6.2664523 11.994213 0.12775095 7.2718773 -8.080584 13.345909 15.424221 -13.287885 1.8695371 7.048174 1.38762 23.206654 -12.858442 -19.045544 12.816728 -5.370357 -4.9917884 11.38655 -15.892136 -7.4357896 -2.1832085 1.6090438 -4.5468206 0.8541876 3.0903149 12.693514 -4.776741 -0.979726 5.505256 -12.8543 0.8041837 8.632627 -1.5471289 14.755765 7.9707355 -11.587537 -4.871174 10.442232 11.643816 7.3566346 1.6154718 -2.394093 3.5430357 15.988204 11.393888 -9.7677765 -1.0203547 5.4338307 11.132882 -15.408131 -5.7844663 5.399185 7.087883 -13.661182 8.904624 -0.797747 1.1960887 19.38274 12.470929 7.2901163 1.6072142 1.267184 -3.2573583 14.988524 -0.97494423 2.2334852 -0.65318775 1.8897047 -19.388113 9.702305 10.931734 2.0618198 7.252508 2.3904471 -7.3836713 12.868118 7.2605424 -9.057202 12.562977 2.2083166 0.02146843 11.87319 -3.5340145 1.7574977 -5.628018 -6.2092624 -4.2711625 -0.013719015 -5.9725385 -18.176603 -0.8442818 -7.3433895 -7.3222623 3.860203 2.253148 10.932861 4.8166423 3.0093186 21.206463 4.829198 -3.134321 -1.1982744 -4.066239 3.554708 -2.1762679 -11.037686 -12.609994 -2.1154916 -9.473328 -9.833384 0.3963563 -7.5035996 6.04848 14.8393135 -1.0936153 -10.806336 3.6600025 4.585655 15.85761 9.25715 -1.7567179 -10.866319 -5.04838 7.2427 -2.7757766 -4.183964 -14.546254 5.960999 -10.690828 -5.6851482 6.974281 -8.253363 -3.0054584 7.9420753 7.6385555 5.815114 6.2843084 3.6308224 -9.687586 0.30796406 25.378677 14.432956 1.8085362 2.658614 10.995576 8.0379 -8.357597 -21.152052 -2.8845062 -7.597002 11.188536 20.248026 -7.436035 7.4880157 1.231834 21.348715 9.747672 17.580973 -1.3723309 17.252459 -2.3423085 0.028435633 -8.480747 -1.1889977 4.7129765 14.82311 8.365896	Tetrasulfocyanine acid is a arenesulfonic acid in which two sulfonated indole moieties are linked via a 4-methylhepta-1,3,5-triene-1,7-diyl chain. It is a member of indoles, an arenesulfonic acid and an iminium betaine. It is a conjugate acid of a tetrasulfocyanine(3-).
6113	-0.35567915 -0.14299867 -0.831575 -0.08520268 0.2896254 -2.2399619 -0.88696367 0.62380016 0.064688265 0.92559093 3.2584329 -2.411849 -0.37401405 1.5493495 0.9727359 -2.012642 -0.35067707 -0.8044706 -3.807055 1.865059 -2.4523227 -0.7621111 -0.15903682 -0.87057835 -0.698585 -1.3134593 -0.7015578 1.7974038 -2.6132085 -1.2741202 -0.38449314 -0.7698672 -1.2755822 2.9340804 1.1159412 1.6203048 -1.3399483 2.5853946 -0.18044806 -1.0715255 -0.17257798 0.6821692 0.25111905 0.19489674 -1.8818979 -0.5086275 1.8067727 -1.0870948 -0.39409375 2.6776795 0.98566324 0.7420455 1.7899342 1.7193913 -0.17951916 0.57564044 -1.4479557 0.0027474165 -1.4682057 -1.4584349 0.8244354 -1.0911365 0.07050533 1.6202952 -1.8047721 0.63798165 1.1116592 -0.02025956 1.1467404 0.6345345 0.47280765 -1.5517894 -0.7682339 0.21820313 -0.85614765 -1.2552612 -2.36809 2.8907368 1.8321681 2.8785512 0.2234304 -0.2582909 -0.9243079 1.9759734 -0.28804052 -0.5660521 -1.292544 1.021857 3.2146025 -0.3163495 -0.5299484 0.42717513 -1.1561087 1.0145675 -0.3550461 1.0301821 2.99547 -1.0766482 0.6236402 1.4305739 -1.649188 0.29328585 -1.8074664 1.5829262 -0.8871027 0.7466294 0.019250184 -1.9275904 -0.47689912 1.6895555 -3.8353863 0.09653603 -0.43926626 -1.0634501 0.4617578 1.1906588 0.464034 1.6907462 -0.36651498 2.7557971 2.3774796 -0.006138608 -1.4562511 -2.1084569 2.08306 -2.119902 3.6227758 0.09107472 0.5340521 1.8012925 2.3974464 -1.0598997 -1.2142737 2.935891 0.76545954 0.053670324 2.2174022 0.08426182 1.5461385 1.874801 -2.0239682 0.164019 -1.1602571 -0.86612415 3.5897462 -1.2252965 -1.8965293 2.412193 -0.61480963 -0.17570406 1.0630729 -1.1075972 0.7337984 -0.3998108 0.39478666 0.38909465 0.70698667 0.44363835 2.3609154 0.093251854 -1.7652766 -0.28640318 -2.8198621 0.80266136 1.039957 -1.0789468 2.2419314 1.7993128 -2.8676217 -0.17804515 2.862517 2.439344 0.88235724 0.55945 -0.9269134 -0.079920486 3.5570524 2.473338 -0.9624192 -1.883477 -0.09463887 3.1168952 -1.1529491 0.30077794 1.0247502 1.8335576 -0.55156004 0.78659517 0.7581988 0.56397206 1.4521894 2.4059799 1.2971728 0.86312324 0.6958186 -1.842003 1.3564421 0.5537411 -0.08026022 0.12331079 -1.6913317 -2.3998575 1.686741 2.5176737 0.72956294 1.6456599 -0.25182408 0.16143924 0.4801383 2.1466856 -2.3691916 -0.5020592 -0.36536214 -0.263671 0.70528173 1.0821226 -0.102556616 -0.80454123 -0.6606159 -0.25803077 -1.7836081 0.039994236 -2.7046628 0.5672126 -1.5386885 -1.0573677 -0.7045582 1.109172 0.82588035 1.0004636 0.5625189 2.9401433 0.06366746 -0.625554 0.105205595 0.93453836 1.946038 0.1254734 -2.3249774 -0.61599874 0.028286811 -0.25932437 0.92808735 -0.08336043 -1.0434746 0.33135572 3.168292 -1.3796339 -1.5053318 -0.36699712 -0.26248217 0.783487 1.4921411 -0.566835 -1.5298443 -0.52861655 0.013365045 -0.7553154 0.07363814 -0.7008263 1.0572395 -0.46183413 -0.26117593 -0.34190094 0.91127026 -1.5552083 0.33747926 0.89692366 0.95918 1.3783672 0.80445176 -2.3266304 0.4727032 2.1690505 2.9557018 -0.35241002 -0.16012883 -0.30694726 2.6297154 -1.0615555 -2.3446026 -1.2376413 -1.2464895 2.6903274 3.3747036 -1.1480125 2.0337317 -0.66462284 2.3555076 1.1500049 3.3521097 -1.0950537 2.3832788 -1.4742212 0.1838396 -1.823575 -1.4077194 0.72185755 1.167647 1.4137394	Ethyl methanesulfonate is a methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with ethanol. It has a role as an alkylating agent, an antineoplastic agent, a carcinogenic agent, a genotoxin, a mutagen and a teratogenic agent.
16496	-1.7155157 1.2505777 -1.1227252 -1.6171888 1.1498919 -3.3949237 -3.2142863 0.5197459 -0.97989094 -0.2801089 3.3932161 -2.728747 1.0015343 3.6783574 2.6487699 1.1871474 1.6442829 0.50658995 -5.997276 2.3006935 -2.1393602 -2.5055141 1.2682456 -2.8785465 1.3379393 -0.45870277 -0.6792162 3.5361915 -0.68157154 -1.0212342 -0.9277697 -1.164766 2.6427681 2.341746 -0.2130197 2.3593163 1.0333383 0.5920486 0.5913007 -1.2725236 -1.6772758 -0.34015363 0.77058184 -3.108129 -0.15103935 -1.3031814 4.0084653 -2.6585624 0.40571633 3.4222233 2.4665496 0.7176049 2.2365654 1.2263055 -0.8771256 1.7882364 -3.8185673 -1.5230775 -1.9617676 -0.17591211 -1.2822359 -0.39825583 -0.14012931 1.1111634 -0.4787494 -0.51431805 0.5780903 1.0154105 -1.5613827 2.4233558 1.9691818 0.95955044 0.6223327 0.23465316 -1.2311131 -2.0170581 -1.4590603 3.3627205 3.857901 3.256475 1.4585147 -1.9430081 -0.27938592 -1.0495932 -0.16783065 -0.9710552 -0.1355994 -0.47750598 4.574673 -0.81000537 -0.36922336 -3.5391276 0.09880392 0.99532443 1.1187142 1.5592475 -0.70393914 0.86274236 -3.8208957 0.111560695 0.7476576 -2.559 -3.692691 -1.2553939 2.118566 0.65626127 -0.8838054 -1.2041421 0.8997184 -0.70085293 -1.7818533 -2.49442 -1.0325141 -0.9362766 2.8561049 -2.0080075 1.351291 -0.31253058 -0.30488318 2.3917775 1.1809149 -1.1987219 -2.7390268 -1.2839069 3.0076811 -2.0639925 1.3414998 2.0157497 -1.1606858 0.5132961 0.9867341 -0.3291348 -4.0736084 0.027290083 4.092977 3.0754046 -1.0796434 -1.722305 1.9521643 2.1332307 -0.9178456 -0.3738939 -0.17680556 1.0337377 4.15221 -4.247924 -1.4415044 0.78270805 -3.0049803 0.37145752 3.839206 -1.7377435 -5.302552 1.1513354 -0.69666815 1.3801104 3.229664 -0.13492928 -1.5835614 -2.816718 -0.36082336 -0.36935017 -1.3137213 -1.1465809 2.7805214 -1.8096118 6.329157 2.0245821 -1.1562858 -2.049948 -0.86532885 0.18075666 3.3181548 -1.3604937 1.762964 -1.5448039 1.7195917 -0.9541989 -2.5359058 1.3158929 2.6689463 -0.67694986 -4.010092 -1.4793204 2.3525033 -0.5386758 -3.2500784 1.2406813 -1.196701 0.7855892 3.8068364 0.063923664 0.2041834 -0.4129405 -3.4832165 -0.072460674 2.2183561 -2.0035317 -0.9629934 -1.4470726 1.5061421 -4.6845107 2.037237 0.9954273 -0.28530085 -0.46499476 -0.78894824 -0.8951281 2.5263505 0.63607186 -1.4322896 3.4418256 0.53039855 -0.28660995 2.3093355 -0.14825398 -1.5635766 1.0967973 -0.59102255 -1.5703472 2.039345 -4.201888 -2.33138 -0.5874277 -2.5612342 -0.48038128 2.442201 -2.3129618 0.9050222 -2.3117054 2.3859727 3.8093755 1.5917274 -0.45397067 -1.8656125 0.21499015 -0.8232231 0.7907233 -0.4182499 -0.54975367 0.20175868 -2.4674852 -1.3481141 1.1080525 -0.059937537 -0.9360763 1.5214565 -0.076530956 -1.4390861 1.0078206 0.6463572 3.0162816 1.0444294 -0.062368464 -2.073607 -0.9393536 0.9464553 -2.0994053 0.41237727 -2.0594537 -0.2346686 -1.1604694 -2.4642072 1.9090189 -3.5294926 -0.81036377 -0.23107079 0.667986 0.5025105 2.3675568 1.6394303 -1.6637743 -0.14731681 4.627244 3.9121552 -2.1340241 2.00889 3.259516 0.2702264 -0.17383526 -4.0735803 -3.3503175 -1.8881285 2.4544382 1.7349541 -1.33241 1.8671656 -0.72493243 2.4031143 0.19935486 0.28242895 1.3661538 1.8696009 -1.2926817 1.6003425 -0.82506895 1.6310033 -0.2740612 1.1667644 0.85778713	4-chlorocatechol is a chlorocatechol that is catechol substituted by a chloro group at position 4. It has a role as a bacterial xenobiotic metabolite. It is a member of monochlorobenzenes and a chlorocatechol.
90658542	2.9326591 3.4787064 -1.4592413 -2.9706616 -3.916758 -0.87010276 -3.000318 -0.2950025 -1.6114681 5.31018 3.649477 -3.7969105 1.232659 5.849789 1.1167138 -0.29146892 5.377915 -1.3715729 -4.3705416 0.46161905 -1.8860412 -3.5182176 -4.9532437 -2.4450583 -3.9350924 -0.44539112 0.8467457 9.340301 -0.41866192 -2.1959832 0.74643654 -0.7955791 -1.8252761 2.5110488 6.8995543 0.15642399 -0.8321495 2.5325825 -1.8775779 -0.38675988 0.20838562 -0.5401013 4.395369 -2.9092321 -2.4298186 -1.7906321 0.14051248 -0.35141426 -1.1327695 2.779003 4.8282113 -2.7686832 2.6260502 3.0382946 1.5417858 2.1134627 0.22053185 2.0411577 -0.42180446 -2.2623746 2.8310528 -3.842743 -0.90119433 8.415775 -1.3272773 0.74150383 2.417861 -0.2460564 2.5884533 -0.9380746 0.28330693 1.8837202 -4.599026 -1.0536561 1.3946557 -0.72526884 -2.0364103 5.43987 3.5420785 1.0499024 -3.5983331 0.3829825 -0.9276335 5.0694 2.3138814 -2.7251587 1.7501988 -3.5343947 6.9701653 -1.7764304 0.7506753 0.97237086 -0.16176161 1.0411974 -1.859574 2.3015764 0.4843118 0.5146494 -0.99081486 -1.0581514 2.5033462 -3.3741663 -3.888411 -0.50170344 0.068930075 2.9072258 -3.185441 -2.137903 -0.064120576 3.8345354 -3.130434 0.4620339 -2.2577817 -0.10200705 0.83684295 -2.9503653 -1.6024913 -0.07862514 4.0730963 5.2400627 1.6337554 2.4856026 1.2016585 0.56873226 3.0150723 -6.2737947 4.1915336 3.5023298 -1.4046842 3.8770142 2.9351041 -0.8110824 -7.388385 1.7229832 4.7698803 -0.38676548 0.40723246 2.870173 8.036989 3.6344774 -4.0371857 -1.2732306 -0.123327374 4.431884 1.3589712 -7.3613906 -2.292211 2.0437353 -5.043976 0.43803513 -4.872975 -0.65360624 -7.4254627 4.284763 4.162897 -2.6967416 1.9964088 5.23568 4.7475147 -2.8027568 -3.7900846 1.8481773 -1.9558764 -4.5435886 -3.8423476 -0.005849503 1.9675217 2.9967108 -2.918106 -0.5659878 -0.7175325 4.7399616 -0.9582513 0.6993423 -2.396277 -2.7093413 2.9022813 5.072269 -2.0000672 -1.0952486 -0.232571 1.9696789 -3.2039394 0.1132089 4.9087305 0.48299393 -4.37287 1.2536612 1.998863 1.9093109 3.2184472 5.853649 2.0641727 -3.7441604 0.37888804 0.6839301 5.276931 0.25059083 2.2506237 3.2861269 1.5350144 0.5404357 3.0610244 3.9651453 0.7411114 -0.53712255 2.6897311 -2.9872422 1.712491 1.6596324 -0.49619812 0.5582884 -2.0262074 -4.8994446 2.0902483 0.35725522 1.2784843 -2.3260274 2.055705 1.1742508 1.6464134 1.0131704 -2.2719786 1.2563136 -5.0987577 -0.6481377 -2.2471142 0.8963811 -1.2573477 3.7108054 0.4410674 0.03577943 1.4811792 -3.3986065 3.3701868 1.6468481 1.8140521 -1.3237407 -1.5736982 -6.0605974 -1.9591626 0.72046316 -0.5789837 -1.0751984 -2.4607239 0.23438856 -0.37578484 1.2364342 -2.3362215 0.13212454 1.5724233 1.1099792 -0.28215936 1.705302 1.4563111 1.3478061 3.2193253 -2.5551093 -0.013235003 -0.32130295 -3.237892 -1.1830328 -3.3283224 -1.1257615 -3.0749876 1.0102736 2.1080885 0.50254595 3.1379554 -0.77933 -2.2063646 -1.4691497 -1.7414547 4.592601 1.3604237 -0.81457865 -0.21238868 2.6823335 0.43092316 -3.4414783 -8.885962 1.5690129 -3.2284846 0.39341652 1.2944559 -2.9568372 -5.0636983 -0.49471274 5.0903883 2.6982415 3.1029935 0.58311665 5.9306793 1.5597875 -2.1420374 -6.5815578 1.1759584 -1.3114071 -0.2267222 3.53315	Sesquisabinene B is a sesquiterpene that consists of (1R,5R)-2-methylidenebicyclo[3.1.0]hexane having a (2S)-6-methylhept-5-en-2-yl group attached at position 5. It has a role as a plant metabolite.
92136110	4.7290998 4.3770657 0.44108734 -5.4486303 -0.6897621 -1.5837737 -5.0407457 3.4686427 -6.1783986 3.473866 6.4794397 -5.667473 1.1240482 0.46762398 -1.7117251 -1.9598023 3.2328544 3.6420317 -4.1627383 0.8999127 -2.9519482 0.6560079 -2.787438 -8.461377 -2.4305024 3.1417427 1.9474919 8.797342 -4.2592025 -3.163922 1.1254712 -1.7699996 -1.3685659 4.493925 6.2813 2.051608 -0.36823454 6.415728 -0.6254419 2.6748438 -2.1486835 -4.8679338 1.6730276 -0.7345462 -4.8023906 1.0778978 -0.31746817 -1.1459717 -1.5169456 1.9578897 5.0731373 2.2345462 1.7363904 2.082121 0.29592854 -2.4342177 -0.14780277 0.4985292 -0.7157311 -2.1170182 1.4880366 -5.7028217 -1.0044192 8.343616 2.7235017 1.6474475 -1.0208929 -0.65263945 3.3470676 -2.1335232 0.43848252 -1.0140742 -2.7906249 1.5592918 -0.8403287 0.017984629 -0.5331887 6.997653 3.2645013 2.556115 -6.046359 -2.5257418 0.002162151 6.989787 3.165054 -2.954575 0.21431059 -0.23980258 10.091494 -5.663927 1.0807182 2.0210454 2.3059285 0.44472837 -2.169658 1.7257475 -1.6652427 -1.3150016 0.69607306 4.4461064 2.9367933 -0.7496036 -4.625634 -0.739695 -3.812523 4.3230214 -0.58803254 -0.88119894 0.6701205 6.019696 -2.1781576 2.4666991 -4.647425 -1.2377203 3.4192626 -2.1125047 -2.7179058 3.5600028 5.1268616 6.6524177 5.266082 1.1230404 -1.7195623 0.27602726 3.7308867 -9.834846 6.1694565 7.1508403 0.74056375 5.292181 5.873149 -3.875104 -7.1115975 5.4045963 5.67311 -1.3133466 3.632847 1.3090311 7.2845545 2.013791 -2.2666876 0.5965351 1.7587465 3.883048 5.1355166 -8.452125 -5.149436 8.532369 -3.7952971 1.0998815 -0.5258959 -0.047872603 -3.1330442 1.237734 -2.527264 0.4148324 1.3061001 5.375906 8.794788 -1.6697589 -6.819269 1.0727134 -5.1887856 -4.8396344 2.4021702 -2.1094258 5.1318307 6.903439 -2.9992185 2.486681 -0.29016635 4.2087936 0.40656182 0.6043601 -1.3648683 0.766265 4.6755667 3.2736485 -7.401938 -5.060671 2.3536918 0.837698 -3.7005603 1.9330267 4.89924 1.5510497 -0.88593817 0.2741173 0.48523384 5.575452 2.9389744 6.0770082 1.6523149 -1.3167585 -1.0526353 2.1795545 1.9985659 1.9004433 3.5077891 2.7582037 0.013546169 0.18878113 1.4696953 2.1371517 1.5315555 -1.9440594 2.1368763 -0.8507786 -0.054154158 2.3773813 -1.5882757 -0.9736184 3.3277009 -4.2414823 3.460546 -1.7429447 -1.7115858 -5.389041 1.9814898 -0.16509002 0.9756052 3.0265238 -4.437381 -0.32923096 -9.161404 1.48656 -3.621571 -1.4458296 -3.7934628 4.477234 -1.38427 -0.4032828 -1.4439251 -2.2480505 1.3226362 1.6017693 4.3669906 -0.41503158 -2.5109663 -1.7076758 -1.609059 -3.3768232 -1.2036011 -1.1336515 -1.6652834 1.9764663 1.5533016 0.4814565 -4.2513757 4.725896 6.173311 0.8655435 2.0063782 0.90815496 -0.24422298 -0.5062417 4.8403664 -4.8156643 -3.510935 -5.5567427 -0.6838402 -2.3028204 -2.789138 -1.2842522 0.43084243 0.22755884 0.2778214 -3.6403494 5.6553354 0.1756225 -2.921582 -2.5346382 0.36384922 2.8133156 1.1770903 3.248366 -4.154708 -2.3628714 0.9760226 -3.5190363 -6.610515 0.6842439 -3.7038481 -0.7468964 3.607689 1.4919064 0.91795945 -2.5446515 3.2488115 3.5452917 3.8467734 0.5828408 4.108004 -0.066722594 1.8324296 -4.937514 2.9519167 -0.65861225 0.06502867 3.867702	N-[(Z)-dodec-2-enoyl]pyrrolidine is a fatty amide resulting from the formal condensation of the carboxy group of (Z)-dodec-2-enoic acid with the amino group of pyrrolidine. It is an enamide, a fatty amide and a tertiary carboxamide. It derives from a pyrrolidine.
7371	-1.9737933 2.4475853 -1.4867308 -0.696559 1.210511 -5.8106747 -3.501183 1.3653296 -2.2599032 1.7541642 3.2954156 -2.5032756 -0.9915771 2.5100625 3.1909316 -2.2279902 -0.25054634 -0.06685902 -4.9067054 2.480044 -3.819609 -0.40700263 0.5301434 -2.2994168 0.66829515 -1.5134811 -0.80536205 2.0496767 -2.412328 -1.9185795 -2.4660466 -0.25478965 0.25107467 2.4839458 -0.93223894 3.0768209 0.91693413 1.7522409 -0.4187889 -0.7293025 -1.6125761 0.9205977 2.4960132 0.37047404 -3.2086253 -0.886704 4.3956 -2.110876 -1.812028 2.9781806 2.76916 1.85037 2.506195 1.5169344 -2.159076 1.4122666 -3.168415 -0.94833326 -3.1754677 -0.7616293 1.5440799 0.34426796 0.20945509 -0.038457602 -2.531409 1.7060492 -0.53866535 0.3320961 -0.44329715 1.6548909 1.0465021 0.6619891 -0.28989458 0.5891658 -1.0394813 -1.7464632 -2.5910351 3.8967857 3.3990486 4.316787 2.5877383 -1.9600862 0.37745297 0.9852713 -1.81522 -1.1541076 -0.59579515 -0.583007 3.3162568 -0.0006156266 0.16841432 -3.8420038 -1.6536826 1.3108878 0.5614928 0.93389916 1.8593825 -1.3119758 -3.6449695 0.92365414 -3.9183993 -0.3270886 -3.372947 -0.017716274 1.841093 0.3255204 -1.1907599 -2.3609135 1.6450353 0.23422137 -4.3709693 -1.8834045 -0.64985853 -2.5473433 2.3455796 -1.0413439 2.4759545 1.6937966 -1.2478892 4.579676 1.232023 -0.24172063 -3.1190722 -3.0302632 4.318406 -1.6767285 2.42229 0.6499382 0.63581437 0.66079617 2.5286915 -0.5570147 -2.136273 1.6556273 1.840589 1.0255619 0.6870463 -4.039841 -0.28865424 1.8900067 -2.1491473 -0.12641379 0.25254282 0.6795482 6.619023 -1.3801043 -2.092859 1.3778447 -1.899158 0.19898641 5.952013 -4.9350424 -2.7760332 -0.30717927 -0.98479015 0.26507366 1.3691509 -1.4192607 0.72007906 -2.5729966 0.2932824 -0.5505951 -3.4419124 0.97588676 1.9949483 -1.0163081 5.1022797 0.80247015 -2.3151982 -2.4524999 1.5962287 -0.60326886 3.5638673 -0.3852083 1.6059965 -0.69764596 3.7659285 1.4172981 -3.1340408 -0.46334308 2.957849 2.477038 -2.7309492 0.1160795 1.7877508 1.9360607 -2.6761138 1.5896184 -0.56392574 -0.18846191 3.9538622 0.35514405 1.2322869 -0.27555388 -2.4274821 -2.2275465 3.1640701 0.3402925 -1.1266147 -0.90923876 -0.52012086 -6.9075975 2.547623 2.7344282 1.1285328 1.5599016 0.4020393 -0.6054011 3.4115357 3.4499996 -1.5351198 3.7445233 -0.17182137 1.6521996 2.8013747 0.44439328 -0.8967256 0.20314854 -1.6571229 -2.3268535 -0.50121146 -3.8060658 -3.3893409 -0.75842994 -2.2223134 -1.3662536 2.9528098 0.67078215 1.8529075 -0.6205794 0.82529235 5.645117 1.2415391 0.43000925 -1.242804 -0.12610584 -0.6823788 0.2969075 -1.168681 -1.0766686 -0.33878952 -2.194125 -1.8100413 0.6647269 -1.8838308 -1.0083503 3.2027204 -1.9396805 -2.7135215 0.708747 -0.07638606 3.9997125 2.2998276 -0.7206279 -3.0586371 -0.33654234 1.5752143 -1.6698233 0.030932344 -2.4244764 -0.20536193 -1.4453652 -1.2499462 2.1213682 -2.5497613 -2.509362 -1.0222018 1.6096765 -0.37060115 3.531835 1.2151979 -1.5280402 0.585474 5.1816196 5.5769954 -1.8409758 1.412091 1.4589031 1.4877207 -1.5332229 -4.0651402 -3.5605564 -2.0655212 4.480192 4.0009565 -2.6251683 4.146218 -0.93947256 3.8808692 0.2347207 2.9859533 -1.0172565 3.6914818 -1.4184864 0.33237714 -1.5746055 0.22404864 0.5683437 2.1559606 2.0025861	Benzenesulfonic acid is the simplest member of the class of a benzenesulfonic acids that consists of a benzene carrying a single sulfo group. It is a conjugate acid of a benzenesulfonate.
42627601	7.796079 12.476818 5.901531 -18.797956 3.1676154 -11.741264 -9.485903 14.373758 -14.56393 10.319464 16.367708 -18.531 6.4185424 -9.0330715 -4.5237517 -11.148395 -0.18514383 17.531918 -23.453266 -2.8946977 -10.941327 -6.1126213 2.9909635 -32.321827 -6.946189 18.03117 1.1576418 23.880625 -16.102293 -14.584844 2.644231 -13.634997 -4.3700614 14.176241 19.796396 14.6319895 -12.133322 35.05883 -4.480151 18.467768 -4.787643 -22.8019 -2.4155447 -8.20383 -25.917337 0.23064761 -6.8389387 9.747836 -3.242472 16.059568 19.42836 10.888586 15.787447 14.710044 11.630907 -19.52132 3.1021135 -4.006706 1.052402 -7.914408 -4.984211 -27.639748 0.5419023 33.13705 15.392012 2.5802686 -0.7414488 -4.283647 12.942944 -6.6059237 0.29678595 -4.6456285 -13.11515 15.357982 -6.0878873 2.1155276 -4.765444 17.247131 5.5419974 4.7517667 -17.30776 -3.1061516 1.5675745 19.48425 5.753399 -0.10309571 7.7989807 8.850374 32.06666 -18.570534 7.7969146 16.437311 17.054329 -3.3025908 0.726968 -3.9822712 5.732395 -1.2529881 15.64945 18.138826 13.599711 10.877032 -13.020374 -1.9095935 -25.246456 13.924145 4.9531875 0.9451848 9.488334 23.996975 -10.993323 13.598724 -23.492977 -4.974328 1.0378627 0.9208605 -6.970495 11.162251 16.482273 23.841116 31.336916 7.9233084 -12.399081 -2.1030767 12.462671 -41.73429 19.492096 29.867638 3.249479 19.684507 30.405552 -19.429924 -10.113333 11.517045 19.465937 -6.7808685 10.782998 8.630255 34.068638 1.9024543 -17.672688 2.898549 0.23932827 11.615184 27.7784 -41.191353 -12.602213 27.744534 -22.66909 2.8848352 6.5085344 -0.02728413 -18.780134 7.204737 -13.211887 9.614772 14.302098 27.64993 40.487026 -3.680466 -29.31351 7.2637844 -14.061656 -19.62636 20.415411 2.7894363 14.564063 26.231476 -14.058195 20.195547 12.240122 22.548235 -4.9782405 4.818885 -6.5312057 -1.2713704 35.489426 12.567308 -31.933922 -31.726547 3.9565017 4.303999 -12.31935 3.9439294 18.768564 12.340721 -6.4594154 2.374967 13.467034 23.014599 4.4765463 34.880142 -5.767271 -1.996591 0.011105955 3.142856 5.8083363 18.800755 13.887385 5.914147 -18.009415 -1.522955 8.730087 8.656058 4.932004 -19.403852 2.8527124 0.32308877 0.9623897 2.3063443 -13.4649935 -1.2618601 15.5312805 -25.874615 2.0752141 -4.042393 -15.867651 -7.700959 24.934908 -8.749979 -9.291862 18.919792 -16.101482 13.54484 -48.814972 8.297171 -14.146968 1.159123 -17.317488 18.255142 3.9769862 5.840184 -13.55456 -15.10948 3.4765325 3.2476435 32.067497 -1.0396931 -13.203138 -0.23650381 -3.5058787 -6.7908463 9.020741 -6.7445197 6.438859 9.310495 6.156986 -5.271952 -10.522004 23.04747 16.82933 -3.4556346 -4.1170073 3.0504613 5.5681863 -8.84517 18.104893 -19.370651 -17.902704 -11.739147 6.1693783 -15.643789 -2.4156559 -12.269445 15.47057 -0.03253448 1.4436936 -16.292032 20.079033 -9.066092 -14.46304 -10.610984 4.588211 7.6511507 1.2329623 31.958935 -11.0467825 -11.001688 20.351904 -11.485718 -15.011474 0.014767738 -9.181195 -5.824494 22.511154 14.1993065 5.4742837 -7.3333187 17.224495 16.338785 21.962063 7.429817 16.459026 -0.58499455 11.812617 -16.716398 15.331848 -1.0710356 9.359419 13.403079	1,2-dioleoyl-3-stearoyl-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as stearoyl. It derives from an oleic acid and an octadecanoic acid.
46173475	-0.10193539 1.5203692 0.60084605 -2.7989933 -1.4822413 -4.1142354 -0.54053605 1.5235244 -1.6772746 1.3082628 2.903495 -2.4775252 0.3515037 -3.3291972 -1.5939968 -2.6607559 -2.0219216 -0.6753954 -2.6653218 1.0384444 -3.6343763 -2.713157 -1.9981691 -2.5760381 -0.56161547 1.3387061 1.6150751 0.5137775 -0.54981756 -3.23745 -0.681787 -3.3137925 0.28746477 2.7131505 1.7160997 0.64610296 -1.058248 1.2014484 1.9398766 3.8092935 -2.1811318 -1.4049437 -0.774626 -0.20799483 -2.703591 0.7029015 0.018139362 0.69816136 -2.4059427 1.9015985 3.6817918 0.2413641 1.130931 1.8631756 1.9506943 0.22032711 1.7097278 -0.63953584 -1.5259852 -0.5487632 1.000004 0.020217553 1.3570125 0.188267 -2.7148361 2.5115247 2.2273402 0.90385926 0.23682186 0.11089716 1.0995582 2.600679 -3.4588916 -1.4422061 -2.8102062 -0.45218083 -2.208291 -1.1324041 -0.30796668 3.6014 -2.6451173 -3.2011325 -1.9807736 2.211395 1.9962997 -2.0342176 -0.492459 2.4020474 -0.27001673 1.9759834 -0.9849845 0.68766415 -1.5986907 1.8148365 -2.179932 0.58616143 0.8610513 -1.1725352 -2.0779388 -0.43434778 2.0523627 -0.017036185 -1.805896 -1.630246 0.08208904 -2.1942651 0.13845849 -1.2123926 -0.6176673 1.3745611 -1.2220848 -1.6886977 -1.7670933 1.2837241 2.5819824 -0.46567488 1.8061354 0.4113516 1.6196119 1.2406417 1.3769187 -1.5222211 -2.197224 -0.83171314 0.10805765 -2.191623 3.8487737 3.83016 0.4725485 -0.05872421 3.465323 -0.045646265 -2.573975 2.5016842 1.4751925 -0.16765651 -0.03848988 -1.0555755 4.53859 -0.19958888 0.5762695 -1.3858526 1.2678727 3.0321715 3.7191913 -2.292629 -0.19972226 2.855104 -1.1318768 0.05096718 0.5795673 1.0581508 -2.0586355 -0.811056 0.7637442 0.014347509 3.2535312 0.43972516 1.2780886 -0.8992487 -3.4386811 0.18708909 -0.4029969 -2.1982255 0.9434624 -4.4070415 3.963337 1.4994832 -3.0890472 0.8616818 -1.2173496 1.6869347 1.1297204 -0.28330803 1.4066492 -1.4858389 3.131804 2.6118517 -1.155161 -4.6100187 2.6803129 -0.07636444 -1.8955401 0.995161 0.59080434 -0.18224272 -2.3268602 0.3722035 1.8888087 2.082073 3.9576101 3.7023458 0.76695496 -0.98096544 -3.216349 1.1949732 1.6384065 1.2512368 1.4757156 -0.45690507 -3.1304846 -1.0341792 0.7170519 2.351602 -0.8785456 -0.8262116 2.1493046 1.4756887 1.2920746 2.288936 -0.13928282 0.09243423 -0.16142261 -0.34770137 2.34445 1.1330801 -2.8610396 -0.440741 1.2633046 1.5738984 1.2754961 0.58728296 -1.6457603 1.096483 -3.4822078 0.010993376 -0.8162014 -1.1021444 -3.2240343 2.3317819 -0.9562693 2.011767 -3.0242467 -0.27786914 1.8082683 0.6517757 2.0898144 -0.6971514 0.47734386 0.8742342 2.8330886 0.6684282 -1.2895948 -0.48611295 0.12907495 -2.6744838 -0.3998656 1.2993397 -2.1160252 1.1480279 3.2471604 0.8306053 -0.08095199 2.7639947 -0.62309325 1.4838142 2.2049706 -3.0223734 2.031315 -1.0501827 1.059977 -1.729635 0.23008913 -0.35184842 0.681079 0.7762765 1.0551771 2.019756 3.6947665 -0.9322389 -1.999339 1.0343783 2.3617783 2.3447604 2.3524022 -1.5885286 1.2844316 0.4284535 -1.9183702 -0.8902587 -1.0083781 -0.9312071 -1.1973071 -0.4835407 2.8394103 -0.7298005 -0.22851479 0.73056686 0.84288746 -1.2127895 5.2438035 -0.68123305 1.2071837 -2.1006286 -0.13447961 -2.4380035 0.093106925 0.34767368 2.631143 1.099603	(S)-2-ureidoglycine zwitterion is the zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of (S)-2-ureidoglycine. It is a tautomer of a (S)-2-ureidoglycine.
53480467	6.039863 10.892954 3.1087189 -7.2166715 3.7887974 -8.337469 -5.3925533 5.282206 -7.897121 7.955313 15.006826 -8.911804 4.0964813 3.522022 1.3019121 -6.203683 1.6559885 7.1729584 -18.428959 2.874673 -4.6998262 -6.675233 -1.3212748 -12.0423975 -9.42992 8.303882 0.32591838 15.487256 -7.769774 -10.606868 -0.306482 -7.795926 -5.069803 6.6028013 15.452918 10.169656 -2.1530416 18.328283 -1.7251 6.809006 -1.8617469 -9.625176 -4.547932 -5.017169 -13.993318 4.036476 2.3084507 1.5610834 -1.8950092 4.076052 13.220137 3.8026435 11.124589 4.933548 8.324661 -9.911488 0.15307188 -0.11883068 -2.464591 -7.7125077 0.7943921 -14.342619 3.093004 16.430182 4.811658 2.5423498 3.0469925 -3.5153909 7.9541 -8.480648 2.3102913 0.13315088 -8.241584 6.222024 -1.1993113 5.2001057 -8.377688 10.054055 4.906129 5.966265 -6.697306 -0.25135046 1.6356233 10.242591 1.3613203 -1.4613649 5.215667 4.617418 17.527803 -8.484781 -0.16174383 5.10403 10.826035 -4.0797286 -4.23042 1.2854612 5.168741 -0.13556059 6.884279 7.621536 7.8552256 4.7144413 -5.9038043 -1.7443122 -13.767996 5.028459 0.42658126 -2.7602353 7.198764 13.946137 -9.117467 1.0986462 -15.967891 -4.058608 4.5859284 6.732186 -7.5902114 6.989316 8.469471 10.804674 19.06829 1.2065542 -5.1892114 1.0648608 9.115423 -28.698532 15.471225 19.94146 -2.7076623 15.13824 14.107696 -9.913984 -7.6024776 5.641463 11.894735 -1.8175468 6.1683846 1.9695003 19.188955 4.6034064 -6.990012 1.2381408 1.3140374 6.068072 17.086514 -21.18597 -2.4768345 17.038908 -12.908483 0.4088077 3.8219519 -0.35981542 -16.363056 2.555362 -5.4866633 6.1734705 4.1537275 15.5605545 22.089573 -3.887774 -14.07464 8.352802 -7.447017 -9.090016 14.11764 -0.97460616 6.793543 14.245289 -7.2920046 10.094608 7.9579535 14.85916 0.67277014 3.3096995 -1.9369812 0.71933174 22.488758 5.999358 -10.3160305 -12.41014 0.81881773 4.1112113 -7.8935924 -4.109154 10.287499 4.5245986 -5.6475554 1.3174717 4.971638 9.091772 5.8080792 19.027765 -0.5215615 -2.8003166 1.7856021 3.4557629 4.929553 7.5056024 4.755662 3.3194368 -6.9169846 -0.66199535 4.1785793 2.4877794 6.8701158 -4.875583 0.43882832 -3.6376643 4.105126 1.7502935 -5.954213 0.08110911 5.6055336 -11.092096 -0.9364473 -0.93524283 -2.0517025 -2.2350938 13.93192 -5.0154605 -5.130784 10.538216 -7.6796384 4.6752024 -22.717056 0.8325335 -9.878096 -0.9383944 -4.2255483 6.860869 6.8023806 5.797766 -3.6827335 -9.012658 4.9754624 0.09589227 16.041252 -3.299203 -10.635863 -5.136916 -1.4760354 -0.77502173 4.824456 -5.993864 5.368722 4.880005 -1.5291582 0.03857472 -2.9784324 13.057103 7.819373 4.1630683 1.395239 1.6598206 3.3517656 -4.605065 9.673433 -8.338843 -9.641537 -6.8491015 6.8030386 -7.232835 -2.754006 -8.177559 10.34656 0.9048528 5.0261517 -7.0371103 10.731062 -4.9940515 -6.598961 -1.6249242 3.5142066 1.5425253 4.414495 17.840086 -2.5403805 -5.412663 9.889358 -5.4998336 -4.4966607 1.0905298 -7.2318573 0.71817046 11.7096 6.331956 4.4529676 -5.5909233 7.979887 6.6121507 10.549495 4.192177 9.28051 -4.259257 8.681091 -7.153379 -0.6662555 4.9835343 4.206256 6.3683586	1-meadoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 20:3 in which the acyl group at position 1 is (5Z,8Z,11Z)-icosatrienoyl (meadoyl) and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine 20:3 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.
66793	0.07607059 4.528244 -0.4398815 -1.5728192 1.412275 -5.622852 -4.8562536 1.5239289 -0.63420975 1.7096611 5.647178 -5.339316 0.6151861 4.3963294 2.4583876 -0.6447033 -0.123293445 -0.2413037 -6.2867017 3.2192888 -3.2163882 -3.3912556 -0.11226642 -3.4492404 -1.9131044 -0.06310721 -1.521322 3.7194464 -1.4978771 -2.7019916 -0.6205152 -1.2188796 2.2322102 2.6419072 0.30489382 3.6531978 -0.7881548 3.0436802 1.08243 0.59271157 -1.973462 0.28019062 -0.3517832 -1.9096204 0.24636328 -0.66621083 4.5918036 -3.1690195 -0.89339983 0.9225285 4.4714713 -1.2914563 2.0228932 2.4562187 -0.055934303 -0.6521169 -0.48862147 -2.2834978 -4.0332737 -0.93291813 0.20121528 -0.22918324 -0.7678975 0.020334095 0.2713874 0.3052716 1.7547342 1.8405099 -0.87545806 1.9669578 1.2600987 -1.5127652 -0.23277901 1.3130745 -1.6022679 -2.3018656 -2.3490164 3.8038154 5.9378057 2.612323 0.2877279 -4.5637217 -1.3193586 0.008561961 0.96163386 -2.1490755 -1.1652534 -0.2142242 3.925784 0.16225578 -1.4231402 -2.1195362 0.04653372 0.6597688 0.13371715 1.1972942 2.577242 -1.8959792 -2.0309339 0.08018921 -1.0384749 -1.2165623 -2.571405 -0.789819 -0.6451842 0.5845463 1.3446965 -4.726576 3.0464642 0.48682815 -4.4961147 -1.5568558 -1.984029 -0.31848663 3.6616435 -1.1642803 -0.6336788 -0.33295754 1.0945197 2.6178145 3.0230033 -1.1226227 -3.5610726 -3.246711 4.678143 -3.0600104 3.9060822 3.127432 -1.7659904 1.0829551 0.484128 -1.6853365 -3.8445392 1.8409499 2.3716087 2.7072403 0.031277105 -3.5075972 2.5653915 2.2964263 0.8618244 -0.9036341 -1.2030591 1.8953924 6.2213264 -2.4667375 -0.5080444 3.8552735 -2.2464051 0.60201246 4.610453 -2.0094721 -5.308799 -0.9876686 -0.5377439 1.8354617 3.3206003 0.35943627 0.28116417 -2.0424607 -2.1514363 -0.45080593 -2.9453208 -0.5058789 4.064714 -2.5619678 5.590016 4.013565 -3.5337105 -3.4868112 2.0197985 0.8027873 3.8041701 -2.5229118 3.7652297 -1.411812 5.0627413 1.6382637 -2.3680553 0.82702464 2.3431618 -0.27067953 -3.402613 -2.857677 1.740139 0.6395341 -4.312006 2.0412328 0.6261116 0.17762268 3.6423585 0.4210685 -0.48424488 -1.3430432 -5.6191163 -0.7408201 1.1050708 -1.6184301 -0.75237674 -1.3355747 -1.5464913 -4.527143 2.3142443 1.6390854 0.54333806 -0.072314076 0.4951708 -1.25808 3.6125574 3.024413 -2.7907076 4.3312387 -0.017518103 2.5490146 1.8546801 -0.27709946 -0.61852425 2.3778126 -0.81926596 -1.754963 1.9337227 -5.158175 -3.7788413 -1.3589077 -2.768009 -1.5049167 6.7127314 -3.888827 1.4890877 -3.7690403 1.3622541 6.943659 0.70576525 -0.9982589 -0.080578774 1.1298083 -1.8745382 0.65687 2.0906115 0.17339198 1.490885 -3.1722984 -1.8886523 1.0666498 0.23633963 -1.5505866 4.0326977 -0.10435556 -2.140367 2.0326138 -0.5553239 3.9722762 4.4872537 -1.1968794 -3.7560656 -0.91431254 2.1387973 -4.1173325 0.9234377 -4.926859 0.6899382 -2.4370697 -1.2743893 2.7044396 -2.6506786 -0.88914704 -0.9552546 2.229032 1.0917342 3.2295108 1.64586 0.10009825 2.9961782 4.9504213 6.9658194 -2.9130085 4.594645 1.3139411 1.9940877 -0.50208074 -4.5662384 -4.1981683 -3.5712914 3.3067122 3.4001136 -2.2545671 2.7611413 -0.45598137 1.2496971 -1.5592886 3.5802789 1.4752111 3.4013293 -2.7754548 3.251484 -1.5893137 -0.17863071 -0.11886939 0.7846898 2.1392217	4-methoxy-2-nitroaniline is a substituted aniline that is 3-nitroanisole in which the hydrogen para to the methoxy group is replaced by an amino group. It is a member of 3-nitroanisoles and a substituted aniline.
132282526	6.2206583 11.571366 1.6029892 -6.391116 -4.32894 -11.261845 -6.65638 1.2203635 -11.8822775 10.133107 16.260956 -8.252846 6.613811 7.9542108 5.396273 -5.2352424 8.015876 6.488192 -17.654667 7.762623 -3.730967 -4.400191 -2.0768168 -9.967452 -8.949585 6.9644914 6.873106 18.175762 -7.24065 -7.5133486 -3.1798713 -5.6394067 -5.522487 6.332493 17.245459 9.9358225 0.6480335 6.7280326 0.661922 5.7978063 2.3718066 -7.372234 -1.0120482 -0.39969808 -9.195609 3.575624 -0.36806878 0.72064906 -4.073691 1.886959 8.6529045 7.126844 6.0649757 6.1473737 1.7004877 -4.111299 -4.4862075 2.9935312 2.3489678 -6.8999076 1.3902528 -9.448396 -2.7255945 11.21535 1.9348586 -1.6111805 4.206266 1.864191 7.5054474 -14.115349 9.262797 0.19830951 -7.5161242 1.4908688 -0.65268904 3.073619 -9.673776 10.779311 3.610677 5.8349013 -4.0200577 0.23907232 2.3425386 13.40783 2.6626768 -2.3534126 -5.359208 -1.7178518 11.1544485 -7.253813 4.541473 2.206006 9.689843 -2.548214 -3.4067616 1.8498801 -1.6952808 0.4983895 -1.0335183 1.9003134 5.1312056 -0.630898 -7.607201 -3.3096082 -6.160498 7.24261 -4.5086737 1.017251 5.60613 8.797205 -8.143261 -2.1939707 -14.687647 -7.230003 -2.0174992 3.306831 -10.583933 8.250186 6.220834 11.318246 15.7454195 -0.7259909 5.485264 2.8509252 11.872427 -23.047417 11.952756 14.757814 -8.246625 10.989356 10.25087 -6.7391667 -5.0070596 1.9618999 9.49967 -8.28021 1.8698646 1.2850376 14.084403 5.4362106 -3.3895338 0.65731156 6.7519484 7.113259 10.699989 -16.536638 -5.049747 8.710855 -7.317192 -2.929037 -2.4169266 -3.187483 -12.149177 3.3694005 0.56597227 0.7817965 -2.7566323 11.573345 16.493193 -2.6769433 -12.723877 10.062444 1.3339517 -6.0249934 9.416102 0.9191403 4.102342 12.007223 -3.3084762 5.0912967 -1.6583246 11.865219 -2.4393237 4.690227 -3.0008874 4.8055077 17.030552 4.6898284 -5.9001217 -4.2234592 3.276396 2.7786627 -10.5342655 -2.268784 7.4143476 4.3435354 -8.431998 -3.3101652 4.9517393 7.363175 5.468245 13.280613 4.529388 -6.012813 5.2236733 10.086909 11.28154 2.7809913 8.581581 1.9138545 2.641434 3.5627532 2.6483912 -1.6768233 6.8465695 -4.387622 1.1604774 -9.336688 6.226863 -5.1291595 -1.4540132 4.442606 7.7275996 -10.562059 5.7991953 -4.375428 2.3222158 -8.834647 7.147226 -4.2604995 -2.6921186 11.037682 -4.8418093 5.13348 -16.061996 4.546183 -10.993112 1.2270361 -4.235372 7.533366 8.414691 3.0219314 1.9163551 -6.268325 5.1103697 -3.1983736 8.763224 -6.6882877 -11.172156 -13.383224 -4.4736466 -1.8784977 0.9052087 -5.9902596 -0.7275722 7.274889 -5.45623 -1.4569311 -5.026471 11.17253 10.575274 4.606331 -1.1525115 2.6089833 4.8306074 -6.771891 12.188 0.6904763 -11.339231 -5.0674877 6.6785913 -7.8879433 -4.3797135 -4.1651387 2.4527664 4.4360094 13.897275 -2.3371253 9.600847 -4.044972 -7.0568132 -1.5018002 0.30480224 2.9005315 -0.2732776 14.768638 0.21607192 4.7063794 7.185746 -6.5720215 -9.743164 9.969518 -5.3851585 3.8777921 9.33 8.096449 -0.14756863 -3.3564787 10.714294 7.6868005 5.690924 2.1519425 5.305923 -2.519327 1.8183072 0.6201888 -0.19722146 3.7063339 4.7743645 1.6648052	(7S,14S)-bis(hydroperoxy)-(4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid is a docosanoid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
16752671	6.574516 24.509209 -0.9515847 2.8798347 3.9156246 -26.751312 8.8773365 13.05357 11.760531 7.949093 10.108304 -7.150787 -7.0811048 14.220802 2.6645756 -0.83819664 7.985524 -1.1913257 -28.331177 21.918016 -15.993182 -17.382874 -20.654896 -3.1878572 -17.239233 1.835765 -0.005795747 11.186132 -2.5950315 -2.5909364 -1.9053018 5.5433655 4.180479 8.984498 20.58965 2.8229837 5.0424886 12.550254 -3.235117 -6.5029197 -13.003932 8.785655 -9.870629 -9.854907 -16.309954 2.3251855 6.103478 -1.4019232 -2.4162185 5.652039 18.445835 -3.8359082 10.712768 6.821513 20.183205 -4.495103 -3.7676494 2.8333454 -15.841524 -12.551786 7.7162924 -10.651882 11.306891 22.312126 -4.535833 4.9220796 0.8205488 1.6733372 8.84919 0.49257714 0.341844 9.090423 -22.581116 11.189207 4.584933 2.238355 -21.234812 11.888998 1.0873032 4.830306 -3.0382614 -8.752602 -3.4575336 -1.3217404 -4.9555974 -1.3594232 17.616625 4.4020576 14.456718 -5.891595 -4.262312 -3.1226978 5.121094 -0.95530844 -8.525931 -0.68897736 21.765085 -6.962638 11.352738 -2.105699 17.247332 9.848821 -17.440033 -6.2442093 0.15826663 -5.749941 2.093991 -0.5611285 9.842007 13.336084 -15.768404 -3.6158388 -2.2089016 3.306612 14.051017 -4.4332047 -3.7110975 -2.168699 10.558969 6.0581064 12.642827 4.50725 -31.403166 3.1113935 5.681238 -14.483143 20.219397 13.564675 -7.6914086 14.718703 7.086856 7.816366 -15.80972 17.89748 27.747486 0.34803203 20.175533 -2.7281806 19.82267 14.904167 -0.1156349 0.73559415 -2.1792634 8.414597 24.867085 -15.4634 -4.979772 24.687164 -18.052706 6.6978726 19.506136 4.327521 -23.100563 -2.4315622 -3.4710145 11.960982 24.884556 19.275055 21.819853 -8.371858 -11.600469 4.3286166 -24.450342 1.5298674 4.3716493 -9.778853 31.5999 3.1459389 -16.858032 -4.818896 14.502597 17.80786 13.3512 -5.490121 -3.717462 -3.9805462 22.267143 7.8468595 8.755105 4.1346235 -8.750209 0.73495924 -8.705778 -2.1073203 10.699668 0.28216457 9.108307 -8.098895 1.7539369 -6.6111207 8.182851 13.204637 11.590555 -4.5811734 -2.6435618 10.44119 8.725323 -2.59929 -13.194415 -1.8393795 -11.1614275 -7.7808185 16.866545 12.924104 12.699608 8.766456 -1.7311728 4.314924 9.937808 20.121101 5.498326 -0.33889225 -7.6488976 0.8777836 -3.2122355 4.374134 -4.500751 8.913574 17.335909 -2.4752016 -13.847242 -8.923528 -0.2268466 11.862199 -3.3600826 -15.863439 -8.638122 4.245802 0.45904228 -2.0125022 0.7638859 10.033718 -3.7793846 4.6571097 -7.1523156 -3.532844 14.512723 -8.659023 -9.784906 -6.479553 0.44865894 3.9827647 0.42304784 -3.3906188 15.678679 -4.3446126 -9.027763 -7.9216547 5.56629 -6.142383 4.0397897 0.54352015 -0.94951123 4.0236044 3.2657144 9.324155 -4.8684254 -19.664099 -3.7486415 8.3513975 -7.9350185 -4.8099694 0.8844922 -2.4300873 9.852885 -6.805325 8.368562 -3.3438148 1.6587485 -7.997018 0.21303165 9.801164 8.607094 -19.818647 18.557568 14.140806 -6.9645333 -22.978203 0.92309225 5.05741 13.269936 -11.656819 -11.077608 -0.6208982 5.7705545 -17.5009 4.869564 -7.9121494 3.0423555 -6.095592 1.5388876 -15.922361 9.799448 -5.6875606 0.8084255 -10.205252 -11.483849 5.8620605 11.032964 8.270461	4-diphospho-1D-myo-inositol pentakisphosphate is a 1D-myo-inositol pentakisphosphate compound with a diphosphate groups attached at the 4-position. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol.
91859555	-2.6361709 8.887171 3.2880967 -2.682697 -3.6293173 -18.156664 0.012406468 -0.97793263 7.807396 4.146934 2.2382054 -4.597577 -7.448235 3.5732577 2.7883313 0.4629046 5.4364586 -6.531599 -21.381638 10.300527 -5.982424 -17.618933 -10.434011 -5.323644 -7.0057807 3.228851 4.3154087 6.583425 0.37951404 -8.23023 2.7603607 -5.15294 1.2366316 9.663755 14.036683 3.9342318 -4.791356 9.44797 -0.25254983 1.8630077 -10.595324 5.0378466 1.7624745 -0.23881537 -4.1970963 0.7708539 -0.49046654 7.022299 -4.370902 16.950016 8.395927 -1.9886668 7.887227 2.2981777 11.373274 3.1656475 -1.2256316 12.123365 -2.1052756 -2.8606546 6.1150227 -8.390662 3.3929093 9.450014 -7.04258 -1.1433073 7.238811 3.1890233 -0.847273 -5.4765983 1.2911309 5.5493355 -11.170852 2.1061902 0.27329195 -3.854615 -12.26744 9.505413 1.0182548 4.2450137 -9.727112 -7.8437424 -3.580413 4.804756 6.356591 -5.913716 7.826249 2.7557058 9.834547 -2.0613823 0.08586845 -2.0029454 -0.3393092 4.5587373 -1.7567579 2.4912045 7.0300393 1.6839482 -3.410486 -3.23288 9.661975 -1.904242 -12.777959 -3.7357407 8.380108 1.2888697 -4.993118 3.2768779 -0.1529751 6.4001427 -6.408876 1.6722914 1.3524219 -1.8096244 14.413798 -8.336412 -4.926859 6.133919 8.890488 7.293747 5.24784 3.6606376 -10.610821 -2.7480607 6.90277 -14.612199 12.807997 11.381231 -10.939153 8.331712 0.24287075 7.0510964 -15.138633 13.146995 20.35772 0.8361822 2.7258773 -1.8049514 19.417986 10.886436 -5.7842712 -1.4720697 1.315902 5.52382 17.980051 -12.022632 -7.7384415 14.027908 -9.168785 0.97604203 4.191597 4.717708 -11.344207 4.86241 2.9621155 4.5669303 16.981983 9.929107 16.684937 -5.535409 -16.289978 -0.75876296 -7.944774 -2.2919307 3.4691472 -2.8451684 24.481436 6.140909 -10.411733 0.77342856 5.8763866 10.070511 8.183144 -3.2846344 -4.225453 1.3269025 16.678375 14.826129 -4.8308434 -3.5558631 -8.276137 -1.1765251 -12.06247 3.9991896 2.7093534 -0.6332281 1.0379739 -4.108325 4.45392 0.609439 8.365372 6.725038 3.8755841 1.8730593 2.3229663 7.113959 6.292326 2.819674 3.0801122 0.80084914 -0.3930345 1.4408242 5.606572 11.426991 4.7396245 -1.3751112 1.1946903 -0.67751807 1.6492552 6.3846736 5.4335313 -2.100522 -5.5378513 -2.8092294 -0.8995001 7.120976 -3.9103487 -0.9135272 6.63059 -3.3398173 -0.43037105 0.97009444 -2.5490026 9.781176 -8.281916 -6.5184617 -7.947615 6.2595882 0.104186 6.602399 0.88914704 2.5068135 0.19103509 0.69582653 0.76746666 -1.1742554 7.586216 0.8477403 -13.149798 -9.012965 -1.3061241 -0.2714263 -2.2427433 -2.2472808 8.529463 -0.33307865 -1.3867757 -4.314992 -3.823301 -0.9774898 6.7030845 2.8663058 -4.7912517 7.383494 4.3255725 5.3316793 2.5334108 -10.231241 -4.4116554 3.4053106 -5.1034174 -6.4983883 1.7105554 -0.52713406 1.4151125 -3.2637901 7.587459 2.9904768 10.130709 -4.9564238 1.813988 1.3454164 -2.364023 2.280282 13.411403 13.597646 -2.8489928 -5.4870634 4.3934836 5.311106 -1.6052752 -0.12968737 3.2850747 1.2172925 9.822446 -7.4592237 -6.859321 -0.943082 11.32995 3.4886215 8.0583315 -9.305608 18.770966 -4.731813 0.48859507 -16.72923 -2.5171566 -3.7227137 9.343747 5.86869	Beta-D-Galp-(1->9)-Neup5Ac is a member of the class of neuraminic acids that is N-acetylneuraminic acid in which the hydroxy group at position 9 has been glycosylated by a beta-D-galactopyranosyl group. It is a member of neuraminic acids and a beta-D-galactoside. It derives from a N-acetylneuraminic acid.
25201324	-0.4275288 1.2181218 -1.0901686 -1.4164218 -1.3587255 -2.2855582 -2.4321532 2.2698185 0.5259572 0.9370281 3.0653393 -3.8547678 0.108265474 5.2034936 1.8588362 -1.9747499 2.0155537 -0.5824946 -5.225479 1.4372187 -2.1166599 -3.0173967 -0.064242035 -1.4943924 -0.18085177 -0.15604877 -0.7332823 2.868042 -1.5611671 -2.5436304 -0.6744165 -0.7336536 2.0581377 2.087774 0.5237689 2.6287065 -0.00019153953 1.2767224 0.16972816 0.018523261 -0.41879237 0.34149423 -0.12997764 -3.3638525 1.1015698 0.09049526 3.3764489 -1.6626872 0.7244075 2.0843077 3.0245295 -0.839627 1.5362294 2.5449407 -0.022526577 0.23349613 -2.135678 -2.7566617 -1.5501728 0.27346772 -0.51300186 -1.0819466 -1.1690717 -0.7555679 -0.46584857 0.2730279 1.3609028 2.241241 -0.25693288 0.65525013 1.9329025 -0.7949792 -0.58761793 -0.6237914 -1.8384153 -1.6829782 -2.3245287 3.6833553 3.5629528 2.901436 0.18266779 -2.4588854 0.8568043 0.09535165 0.55090016 -0.40592408 -0.25559506 0.16155478 3.301507 -1.7911954 -1.5200852 -1.6219715 -0.25744617 -0.77799046 0.3486452 0.8431494 1.2160317 0.7297393 -1.4974058 0.46309245 -1.2267662 -3.6829019 -2.5556808 -0.7620585 1.2896003 0.18570742 0.47214752 -1.6908828 1.633539 -0.36954194 -2.0961766 -0.05121505 -0.63975275 -0.4587529 2.9525714 -0.98459756 0.24198425 -1.3717468 1.5624367 2.924141 2.6081035 -0.58249336 -1.6858889 -1.955289 2.5409665 -3.1225662 2.2258809 2.012905 -0.7563651 0.87629026 1.5675101 0.62553495 -3.1585963 0.17723183 4.460763 2.6244664 0.35920778 -1.3145661 1.6582671 4.044749 -1.1198376 -1.3715996 -1.9970679 2.1030426 4.4519153 -2.6176183 -0.63159287 0.9736979 -2.050517 -1.1210034 2.6339984 -1.1606591 -6.0289264 0.32303333 -0.88924646 -0.02895087 2.2671237 0.28666258 -0.46765637 -2.6710413 -0.60838956 0.3911641 -1.2390798 -1.41486 4.29464 -1.9527439 3.2949946 2.1387591 -1.5876083 -1.294084 0.34351486 1.0550265 2.486888 -1.0178838 0.56783855 -1.0527782 2.447427 1.224589 -0.23075758 1.1658735 1.7125978 -0.3440062 -3.4964569 -1.2144644 -0.09230801 -0.5306342 -3.0416846 2.4544656 0.568424 0.41015145 1.9446118 0.021584798 -0.16365702 0.9201555 -2.4846911 -1.3133969 0.9218902 -1.380202 -1.3805922 -0.89561516 -0.48489475 -2.8272803 0.07125589 1.8569673 -1.4492105 0.5707345 0.14481667 -1.514069 2.2785695 1.0968509 -0.86771953 2.8589914 0.4808966 0.6446458 1.6176953 -0.2322472 -0.1319506 2.6166825 -0.9933627 -0.9782627 0.3521562 -3.5295935 -3.0050604 -1.2346857 -2.2303205 -0.46279407 4.0164886 -2.087744 0.975314 -3.4757242 1.4806874 4.3934536 2.2119064 -1.0995195 -1.4076217 -1.0354515 -0.89820576 0.57860494 1.2499595 -1.0289807 0.93543005 -3.1701016 -3.1516623 0.33634245 0.5885374 -0.9403485 2.673302 0.9659269 -2.0294573 0.01104255 0.76336175 2.2517076 2.3706381 -0.0760382 -2.1737578 -0.36530417 1.3022764 -1.1458367 0.5812094 -3.7370498 0.82041943 -1.6872739 -1.6618563 2.880768 -3.5051918 0.52271086 -1.3406713 0.13054565 -0.16478789 2.2641547 1.8198493 -1.287021 0.6328325 4.2153726 3.9803512 -1.3166146 2.6589427 2.1770115 0.88706994 -0.62166935 -3.9141433 -2.3471193 -2.1176543 3.1639495 2.6778157 -1.7980467 0.54117805 0.050646886 2.9044247 1.5012901 0.66297805 0.7829889 2.9524734 -1.7984698 1.2530046 -1.9842956 0.33284134 0.29162377 0.19654852 1.4128759	Triacetate lactone oxoanion is conjugate base of triacetate lactone arising from deprotonation of the 4-hydroxy group; major species at pH 7.3. It is a conjugate base of a triacetate lactone.
44141864	-0.4720657 6.119083 -3.1427896 -1.1757671 0.6694149 -6.7929735 -11.324881 1.1936917 0.2862618 5.6875315 6.4035454 -9.593675 0.2475845 15.423354 6.8335295 -1.5434172 5.70589 -0.23856694 -15.572979 5.6958137 -4.615297 -4.496783 -4.4189744 -3.680979 -4.6206164 0.55486673 -2.7522285 11.87561 -0.4345584 -3.4006677 4.548204 -0.11843843 5.011081 6.7248125 6.5213175 2.1014597 0.25762624 3.9016318 2.6274703 -5.4125233 -2.2879803 3.4537551 1.3380804 -6.1085253 -0.059551507 -7.0913544 6.446464 -5.22453 2.3166587 5.1813755 6.1558685 -3.9926176 6.330438 3.733292 0.6269133 1.9322582 -2.0491807 -3.9071403 -5.714442 -5.221059 -0.35075366 -3.5454583 -2.0378256 5.5443616 -1.2052753 -3.4894269 0.6038064 2.8834896 0.46466935 4.056127 -0.38879257 0.73326325 -4.909686 -1.0613303 -0.15251717 -0.65817696 -5.704144 11.757378 7.8735723 8.255031 -1.0125296 -3.865301 1.500879 2.7979314 1.629002 -2.0995874 1.5089631 -4.3467 11.184186 -5.19093 -2.354472 -3.942347 1.4167246 -2.0299075 0.8919431 2.3772485 0.3375258 0.3750221 -2.1269128 -2.2299206 -0.08480917 -7.5108657 -8.695634 -1.9807845 5.224979 2.9143956 3.6839948 -6.3559813 1.2210941 2.3250582 -4.5636287 -1.9656609 -4.225665 -2.7529094 10.457581 -3.632722 3.3966227 0.7272548 6.4869313 5.8392267 5.7173204 -1.5126541 -7.225475 0.17749457 9.255531 -9.7604685 12.084035 3.4977837 -5.0811605 6.682617 6.0772552 2.8542116 -10.687145 5.047918 13.037313 3.9159234 0.6121628 0.30079713 5.066231 9.266277 -2.8018787 -3.0483136 -1.4472934 5.771651 7.160985 -6.315316 -2.826446 4.0552793 -10.722043 1.8700067 7.3609986 -2.1745744 -15.149007 2.234703 -3.2717772 1.7881331 8.838219 2.8782957 4.1214128 -7.8822036 -5.5153937 -1.3104342 -5.7652907 -5.2166452 6.629049 -6.3112607 11.562891 7.1063404 -2.0459952 -3.1960437 -0.6365797 0.34930682 8.036637 -3.3114076 3.6515288 -2.581697 1.5120742 1.7640333 -0.78604615 1.6198993 3.4912918 0.007735394 -2.224227 -6.5170565 8.775473 -3.1958065 -5.322985 2.364004 2.3972697 1.38934 6.990931 -1.1046125 -0.20940153 -0.59227794 -4.54612 -0.45203975 -0.23013715 -4.749064 1.2376012 -0.37258738 4.8518367 -6.8307323 4.1652145 4.541902 1.7395085 2.802982 -0.709967 -4.0225625 6.65915 3.9873362 -2.9619792 7.73888 2.3686862 1.6368272 3.1473467 4.42176 0.70166016 6.051303 -1.0119325 -3.5606017 4.9177027 -14.700311 -6.244019 1.1754094 -6.855097 -4.2266774 5.246363 -6.8092313 2.1299572 -3.6112823 1.3071618 7.7520137 2.304578 -3.8160522 0.12160829 3.5106943 2.3234766 -0.31286076 2.3488464 -2.6103566 -0.3873681 -8.092546 -4.7088056 -0.062460963 -0.14121692 -1.2019559 3.9047768 -0.29774597 -2.281291 -1.27632 1.5513282 4.344208 6.0867796 2.0654523 -0.94795966 3.2707086 3.8565392 -9.503412 -0.18389659 -6.304885 -4.10493 -4.313828 -5.592763 4.4752693 -6.4732075 -1.3353947 -2.0756042 0.98819274 0.34118593 6.149364 0.93642104 -0.77345425 1.1012514 5.42582 12.127688 -5.285055 5.7531624 1.9329526 0.80331415 -1.6672832 -7.8424883 -6.50987 -5.57582 7.0676064 5.7077684 -7.314186 0.85192806 -0.6392784 4.482891 -3.1215508 1.1366036 0.45700687 9.590083 -4.217545 1.1164049 -7.299968 1.7775204 0.17306009 -1.9468226 5.667733	(S)-iclaprim is a 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine in which the chiral centre has S configuration. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an antibacterial drug. It is an enantiomer of a (R)-iclaprim.
70679213	5.992385 10.137919 3.5334723 -15.367236 7.151892 -12.375259 -4.618349 11.834544 -10.901412 7.0150337 14.556026 -18.05434 2.3316548 -0.55127215 -1.7066519 -9.677224 -5.162107 9.45062 -23.49184 0.7834772 -13.359358 -11.613071 -3.070299 -24.55816 -9.884715 17.024485 1.3266624 20.273214 -12.478279 -13.48243 2.3062828 -11.251347 -3.5188048 12.416669 17.30272 14.184901 -9.661843 29.79529 -6.373215 13.803502 -5.1861663 -18.393105 -3.8869238 -5.4318595 -23.357609 0.8191041 -1.1262804 4.353278 -1.045771 10.50336 17.25047 5.320679 14.490819 8.803127 13.149249 -16.218334 3.6162744 -1.656019 -1.1808305 -10.365983 -2.6045518 -23.274149 6.6039267 25.424759 10.568758 2.8044052 1.3321315 -2.9952493 7.1250362 -7.4676967 -1.0201145 -0.36970526 -12.228579 11.9830475 -3.7590046 3.4396548 -7.9744267 11.372687 3.4380288 6.9788256 -14.178758 -2.386555 0.22977321 14.144639 3.240659 -2.4847248 9.473532 6.851796 26.973492 -10.499192 1.3972389 11.7713 12.916395 -4.395129 -1.7755706 1.7488724 5.255033 0.94638985 10.030048 17.00523 12.355579 10.618545 -8.749246 -1.337784 -18.744957 8.219152 1.5393963 0.675319 9.555544 21.605707 -14.27699 7.3777046 -20.205456 -3.4268575 6.7652245 2.3171284 -4.805775 8.349406 11.951981 20.28204 25.926777 7.458153 -16.32622 2.1487033 8.9194565 -37.042572 19.95075 26.81365 1.4346766 15.058396 24.77012 -14.993707 -9.993996 8.808422 13.948644 -5.0533495 10.351438 4.901716 30.198069 -1.077869 -13.48729 2.994364 2.2035346 11.31821 25.312632 -32.130486 -7.8501225 24.85512 -19.336075 1.0928679 7.893842 -1.5245726 -19.084394 6.7396073 -11.312117 7.7669086 9.245432 23.257786 31.327345 -2.4469557 -18.493916 8.494504 -13.76703 -16.829832 17.809978 0.9527144 11.694508 20.10424 -9.735266 14.6205 9.994765 23.178347 -2.0140448 2.0681398 -5.830924 -3.614764 32.964626 12.040486 -24.800697 -29.31773 3.0634348 4.847475 -11.040018 -1.4673232 15.944529 10.282658 -6.6745415 2.597275 9.9017 19.39307 9.496599 28.735662 -5.9480224 -4.922921 -0.6913285 1.9814857 1.501466 14.242326 9.650771 3.0917172 -14.213983 -2.744989 7.271166 6.9833694 6.764265 -12.967132 1.8765049 -0.8278661 3.8571196 2.0821464 -7.943734 -3.661968 7.4108357 -17.435757 -3.1464415 0.750993 -12.381127 0.55539095 19.727707 -7.020437 -7.2855663 11.4140005 -10.295892 6.896794 -35.906136 1.0749521 -11.953872 -0.086001374 -11.634826 16.436909 2.1899867 6.540265 -12.132199 -10.624063 5.3674765 -1.1898175 22.383738 -0.4195018 -10.701529 0.81665325 -2.5511937 -4.6125865 8.492705 -8.336173 10.230162 8.021047 2.3644514 -5.032614 -7.1801033 15.233411 10.597014 1.9873247 1.0291923 5.5996222 2.1548076 -6.1655083 11.896418 -14.168071 -14.033903 -8.89943 6.255018 -11.327525 -2.4860756 -9.949766 15.888869 0.44422144 3.747112 -12.273627 16.009264 -7.6541247 -11.115362 -7.165966 4.221795 3.390091 6.0982513 23.220816 -6.149682 -8.873562 14.090938 -9.400443 -8.598357 -2.7488394 -8.632491 -1.8327688 19.413301 7.537161 3.5194979 -1.2166896 12.875683 10.093095 19.22419 6.974273 12.7741 -5.018564 8.294242 -15.901687 4.62178 4.337998 9.17491 10.833001	N-tetracosanoyl-15-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a sphingomyelin 41:1 and a N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine. It derives from a 15-methylhexadecasphing-4-enine and a tetracosanoic acid.
90659892	-0.92699933 4.594074 -2.464309 -5.900121 -3.116602 -8.166568 -3.5415087 4.8081474 -0.5390036 1.7960522 6.2150674 -8.593367 1.3125536 6.378889 2.753513 -4.028129 5.1307373 2.2388158 -11.125313 2.4792418 -3.8805225 -9.105767 -0.28856555 -8.525588 1.878619 -0.41570446 1.5976118 10.021249 -2.9802563 -7.057964 -3.3192294 -3.8675508 3.7815495 4.126212 1.2663944 6.9155602 -0.29053956 4.9449677 1.1214626 3.7571769 -2.0677505 -0.32194257 0.84574926 -7.919746 -1.60744 -0.27795586 6.886041 -3.0645359 -0.7963683 4.951762 8.685289 0.56762475 4.493411 8.321618 -0.25764957 0.931107 -4.2228365 -7.381164 -2.6466467 -1.163932 -2.3447862 -1.5440505 -3.0457602 0.271028 -4.5479894 2.3593209 3.2901099 4.03706 -1.6298441 7.062032 5.387818 1.3670564 -3.7996242 -1.9576569 -3.895469 -4.916742 -8.335948 7.6884165 10.14242 11.016875 -1.1293924 -7.24524 -0.969796 1.9734348 1.9487789 -1.5027516 -1.3086212 -0.8864584 7.239841 -2.9250326 -2.3159697 -1.8612984 -1.0835493 1.9971095 -1.1874443 3.5471978 3.656286 -0.87827826 -5.7145762 -0.24850076 0.40168753 -7.7669363 -9.739357 -4.498041 2.4803977 -1.6001747 -0.9484724 -4.3307314 1.9616938 1.181674 -3.3939223 -3.7985923 -6.036643 -0.7493324 6.9044623 -2.1640983 4.325916 -0.46921137 2.8786917 8.731374 6.3344603 -2.4359193 -5.6717806 -2.982454 6.902705 -7.086726 8.316357 6.739145 -1.0911158 3.265536 7.9198585 -0.16403702 -11.316864 2.9640152 11.438796 6.0794344 -1.3005677 -3.7024424 9.207604 9.561686 -4.3784294 -2.2417645 -5.9290643 6.503453 10.383035 -9.682015 -3.3715389 2.0328803 -6.5974936 1.4029921 8.529136 -3.3720832 -17.28071 1.9957321 -1.7601933 -0.16455777 9.013315 2.105752 0.09911935 -7.3139844 -6.052155 2.1556578 -2.9610796 -5.2033396 6.7447753 -7.3591523 10.681475 6.002238 -5.2455516 -2.7570202 -1.1546043 2.459125 7.5275073 -1.5459652 0.39101714 -2.4605665 7.383481 3.1792893 -2.3023145 0.36742616 8.260513 -2.909149 -8.928941 -3.3406675 2.2301357 -1.784236 -9.958148 7.704085 -0.5147857 1.2430545 5.6348705 4.5587454 2.1792428 -0.44027033 -9.66805 -2.6976104 5.609941 -1.012959 -1.2803035 -1.459377 -3.8366477 -10.608942 1.8969171 5.0318127 -1.0706052 0.74160427 1.761806 -3.188458 6.4973936 2.773684 -0.8067797 8.524614 2.2372909 0.4288084 6.0380974 -0.5124518 -3.0954022 1.922096 2.108807 -1.2920374 1.7524322 -2.8507144 -7.0915995 1.7859032 -9.78909 0.5144477 7.438413 -2.9260633 0.75151384 -6.045244 5.218289 9.35651 0.6051541 -4.450524 -1.2843981 -0.50752866 0.17310263 -2.0704489 1.3191186 -2.3896034 1.1670212 -6.269582 -7.770102 -0.67501426 2.1619503 -5.9504714 4.7379217 1.7518318 -3.6010742 0.0916343 5.626766 6.458086 2.45704 -0.8826626 -4.1854024 -1.9368091 5.944734 -5.0067964 2.726375 -8.918659 1.9502584 -11.037612 -3.9490683 2.6308842 -4.9525447 2.3952527 1.6674656 2.2789812 1.7179499 1.349068 1.8542349 -0.37867358 4.929281 14.900588 9.808522 -1.4007078 3.7765357 2.5638678 -0.70071644 -2.815579 -12.453292 -5.5794053 -5.5937586 5.0056815 6.674097 -5.9352193 4.6243668 -0.2561967 8.325187 -0.0602818 5.664418 1.7341638 6.7535977 -3.7190487 2.2277122 -7.356657 5.559824 0.8392098 4.537846 8.541055	Nogalonate(2-) is an oxo monocarboxylic acid anion obtained by deprotonation of the carboxy as well as the 5-hydroxy group of nogalonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an oxo monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a nogalonic acid.
23670523	-0.6278588 2.5298598 -1.293294 -0.75260645 0.34472018 -4.692773 -1.9889996 1.7324249 -2.5247006 3.249298 4.7556515 -4.095298 1.3346633 1.5286402 2.6538157 -2.77657 -0.0018895511 -0.8516145 -6.18681 2.2932158 -3.618786 -2.4092422 -1.4722866 -1.6441519 -0.585644 0.1039651 -1.8403126 1.244813 -1.3779535 -3.6808324 -1.6328768 -0.82130504 2.2841058 2.8771465 1.0011494 2.375032 -0.28027174 0.5796532 2.1153364 1.6062095 -1.9467088 0.4084239 0.51090854 -0.5216119 -1.4076782 1.1580048 4.8279977 -2.4738262 -4.0655875 0.10637681 5.092633 0.1803942 1.9835838 2.3271017 0.17629817 1.1999669 -1.9170587 -2.102034 -2.9296691 -0.82508826 1.8754206 -0.48489058 0.63476765 -1.044796 -1.9122673 2.4952583 0.6788099 1.2552867 -2.6324944 1.7926525 1.0666139 0.67919916 -2.8143985 0.21479025 -1.6956397 -1.526931 -1.7396059 0.30579665 3.593229 2.9116888 0.49079165 -3.5000544 -1.5163983 1.01109 -1.0472215 -1.7755481 0.52536 0.78268015 2.7380946 1.0157151 -0.25736356 -3.8504663 -1.5585227 1.0685267 -0.10951355 1.222677 3.2159123 -1.7666715 -3.4624853 0.062367722 0.14918521 -0.90028274 -2.7590697 -0.50299776 1.9738295 -0.86478883 0.59665346 -0.73983777 2.1734686 1.1452161 -4.5865936 -0.51940763 -0.7389575 -1.1203665 3.44597 0.08031063 2.0200374 -1.9105842 0.6426949 2.6065965 1.5710218 -2.3252466 -3.737021 -1.6348869 2.8952093 -1.5666599 2.4745965 3.0752585 0.17636067 1.2444983 1.6793745 1.0952559 -2.317144 0.31377316 2.048909 0.00012580305 0.6147945 -3.1130157 1.8479428 0.65488565 -0.20421949 0.19905086 1.8698237 2.0845416 6.2894063 -1.6441453 -1.8945744 3.0136492 -2.1432304 -0.22439991 4.310374 -2.945225 -4.773367 -0.2601328 -1.0026581 0.90465593 2.8311598 -0.23124847 -0.654022 -2.085618 0.9349549 -0.61529803 -2.6380475 0.64367527 3.8925138 -2.7422016 6.5799313 2.4209294 -2.349336 -2.3889012 0.6175199 -0.82209855 3.1488824 -0.8177 2.805099 -1.2932825 4.510466 0.30964515 -1.5041708 -0.87024283 2.0487776 -0.15781751 -2.5929668 -2.270659 0.7851672 1.2247509 -3.9762764 0.4877154 1.4214078 -0.5890908 4.887962 0.8244598 0.4572873 -0.5360942 -4.080489 0.39174265 2.9626205 -0.8275727 0.1004512 -1.9452642 -1.1038294 -5.667852 2.4899817 2.7519412 0.33316153 -0.12950811 0.91989714 -0.6252237 5.041738 2.6733284 -2.0869062 5.44317 0.9059157 2.4515767 3.3519776 0.6174061 -2.1793513 3.3399267 0.80312896 -1.2626356 1.7870752 -6.219928 -2.6402326 -0.067474805 -3.5796554 -0.9396837 3.5769978 -2.446179 0.8542098 -1.1242464 0.82628274 6.074937 0.13560432 0.6746788 -0.7079312 0.15043643 -2.1814597 -0.33256102 1.9829241 -1.230464 1.5704376 -3.053834 -1.5766364 1.0472218 -1.2633337 -1.9572743 2.7234118 -0.45326486 -2.6286337 2.3269265 0.4562099 3.387459 2.8998718 2.2873385 -1.6123569 0.83278465 1.0751458 -2.6499467 1.208512 -2.7275987 -0.21271718 -0.8911951 -2.40852 2.2436538 -1.7439959 -2.1876652 0.27847952 2.6789815 2.357062 2.705105 1.5115618 1.4435731 1.3454895 4.422582 5.1677775 -2.4234726 4.135735 3.2006295 0.9365885 0.29872233 -1.2845427 -4.9405518 -2.9305015 3.245413 4.23001 -2.677497 1.353971 0.9453853 1.2417591 0.7377873 4.606689 -0.4331075 2.8031664 -2.2416973 0.915709 -1.9892793 -0.031276554 1.6162909 2.715272 -0.33087316	Sodium arsanilate is an organoarsonic acid salt and an organic sodium salt. It has a role as an antisyphilitic drug. It contains an arsanilate(1-).
91861827	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Alpha-D-Manp-(1->3)-beta-D-Manp is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside.
86583419	5.472632 9.83666 4.0609384 0.17037067 2.230565 -13.915383 3.0166051 6.347863 8.179764 4.0049553 5.636612 -3.6096456 -4.886028 4.4128118 2.0160818 -4.8555775 1.0995975 -1.5004408 -13.313912 6.755047 -8.700504 -10.388648 -9.355389 -2.6981738 -9.208496 2.8500023 -0.47223628 5.269872 -2.695893 -4.7958775 -2.1656926 -1.0806099 1.2550136 5.271852 11.248024 1.6676078 0.70592564 7.0296564 -1.2165391 -0.2727812 -9.094339 2.8202236 -2.0273905 -3.9895875 -5.2665277 3.2337792 4.0082 -0.1044288 -2.4249768 2.255124 11.474408 -3.5064316 7.5994163 2.6501822 11.553444 -2.843887 -2.4036222 0.43167692 -7.6205854 -3.5172307 4.968101 -4.7656426 1.8361312 4.8195424 0.04269934 1.0010637 3.7728055 0.62866586 3.6971314 -4.500063 1.804478 4.474888 -9.35282 3.49249 0.85033286 -1.5198771 -11.8510475 4.679377 0.5236343 0.5130811 -2.6856089 -6.8094687 -3.5033226 -2.1154444 -0.8367801 -0.3773322 9.578774 4.5984635 5.8397036 -1.3932171 -1.4061755 0.08494702 1.60596 -0.70338804 -5.904699 0.39485928 11.208309 -0.7167626 5.080967 -0.8232001 8.246742 3.8467228 -7.9146867 -1.1649209 -0.79506433 -1.1634376 0.8257375 -1.9068253 5.1868596 6.812832 -8.361636 -0.46072757 0.16615316 0.30634642 11.40725 0.5246006 -2.8010798 -3.1593235 7.7315235 2.7282183 10.182371 -0.10878776 -14.412556 -0.011946884 3.8848104 -13.107196 11.529123 8.596005 -2.3078485 8.369198 2.202131 2.520029 -8.2956915 7.9228044 13.018028 2.176404 10.141534 -0.50161946 10.424427 6.824682 -0.5419751 -0.9538481 -0.7940164 4.5962725 13.584557 -6.7009053 -0.31511402 13.682101 -7.8302 1.4597639 7.3859224 4.1016235 -10.576799 -2.5824225 1.1376128 5.029916 9.948668 9.744671 9.761866 -2.1264572 -7.165744 3.6190774 -9.514455 -1.5375457 4.1085253 -5.5356355 13.747569 3.0084853 -10.543347 -0.56552744 7.2898273 9.8753605 5.160032 -3.6156592 -3.4954963 -2.1420949 11.490569 6.3181777 6.812228 -0.59687674 -6.280852 2.864411 -5.925781 -2.4882553 -0.56744003 -1.753735 3.525453 -3.7930992 2.131682 -1.491549 3.2599833 8.697223 2.6837652 2.3307724 -4.1810994 2.701985 3.6051054 -1.3786258 -4.7769384 0.10538345 -7.066489 -3.6250396 5.881294 9.9379 5.7201777 3.1275017 -1.4539268 1.5584671 5.192141 8.67567 0.34259194 -2.6111255 -4.861586 -0.18195193 -5.779626 1.9691072 -0.18561104 2.3071442 9.332819 -0.89490837 -4.0300584 -2.7995567 -1.7733575 5.0755987 -2.8247404 -8.555962 -3.630866 -0.8827253 0.8481739 -0.041092195 -0.6703083 5.2499967 1.4321895 0.37272525 -0.74187183 -1.9552728 9.239168 -4.6496005 -4.644639 -3.5941741 1.1477734 -0.5220409 -0.37422115 -4.186825 8.860563 0.4736245 0.27794826 -1.5017564 1.6571153 -1.6843206 2.2699332 1.5372103 -0.06505705 1.7218213 3.183076 6.314191 -1.2246448 -9.026945 -3.476046 1.2129467 -1.308667 -1.6434839 2.4285274 -2.4813192 4.855342 -3.5882587 1.1790705 0.8988794 3.9747572 -2.253579 0.27191025 4.028736 5.7794566 -5.14586 10.810638 8.441568 1.102772 -10.126014 2.458149 5.094245 5.799634 -6.189299 -5.8604813 -1.3362497 5.9362593 -6.8829355 -0.4258449 -5.473997 3.4232981 0.09379574 5.2239265 -1.0160339 6.792073 -3.4401915 3.731878 -5.8299146 -5.7343397 2.6395416 4.643984 5.459765	Alpha-D-ribose 5-triphosphate(4-) is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from alpha-D-ribose 1-triphosphate; it is the major species at pH 7.3. It is a conjugate base of an alpha-D-ribose 5-triphosphate.
10321055	7.738903 4.5839467 -1.0221875 -2.4796324 -7.0885572 -1.9806628 -5.9383764 -2.0512285 3.4190736 11.082387 13.403658 -9.970556 -3.6056368 16.66979 5.7767515 0.36122233 18.700678 -3.8096728 -9.893665 5.863565 -4.2257895 -15.455438 -10.387292 2.9387736 -12.047261 4.518288 -1.1842816 18.85694 -0.18817863 -10.501666 3.216001 3.183315 -3.4055223 7.7161593 15.322954 -0.09473421 -1.358188 5.999859 -7.0999928 -0.3898481 -8.26529 5.561559 21.279646 -4.697124 -3.3853836 -0.8678896 1.709687 -1.6416031 -3.6563041 4.145288 8.064187 -9.617773 5.90839 -0.41552773 1.7837888 13.75818 -0.9844761 11.459692 -1.7687743 -0.8267276 11.124036 -9.507311 -4.714667 18.707905 -7.0402536 -5.318223 2.8259559 5.027032 2.434036 -6.349738 -8.78882 0.3593911 -10.053907 -2.9452455 7.1331854 -5.06345 1.6741657 14.294935 4.9973173 6.953142 -4.0448256 -2.3321223 -0.7901433 11.102445 3.5130606 -6.6108527 3.101062 -8.729456 13.577546 -3.5626693 6.469981 -2.138663 -5.7128787 3.16973 0.080292515 7.694187 -0.734648 5.0562234 -9.432017 -4.8384833 1.4693947 -14.603681 -6.190861 3.07314 6.495222 8.564866 -9.1915865 -13.27532 -4.5136266 11.193717 -11.737969 8.349771 3.8290117 -1.8168641 8.588474 -6.592898 0.21587348 -3.358841 6.983191 11.987855 4.3774447 6.4162955 -3.7317073 -2.5133913 13.097911 -15.152262 11.36597 2.6986756 -4.484037 9.560749 0.79929477 1.586511 -12.739812 1.8449957 10.213257 6.4758787 4.5116224 2.4629984 12.762329 9.600714 -8.225783 0.66185015 3.019963 6.2133665 1.343724 -9.397356 -10.113794 6.0332785 -4.4902606 -1.283782 -7.885418 -3.6933308 -8.541366 3.7512574 8.444891 -2.0994973 4.627952 6.118777 10.284733 -5.9719787 -4.368404 3.8445106 -6.8042736 -3.3062584 -16.469728 1.8924365 10.897901 2.7074416 -8.152495 -5.9542885 3.3650527 8.489233 -1.1284859 1.294165 -3.6216898 -3.6419597 -3.6224864 7.9192443 -2.2897666 2.8610306 -7.4703426 6.1429663 -9.836692 -0.9206747 7.783395 0.31837645 -9.275939 2.7722497 2.5527718 1.1401646 10.564085 6.316405 6.0436463 -9.603619 7.4402676 0.7921844 10.191717 -3.2628534 2.725012 4.702986 4.542954 4.5507755 7.128386 11.484271 5.199212 6.544526 8.980793 -1.3539877 4.489561 7.414062 0.8704797 -0.73954874 -9.963145 -10.132279 4.495079 0.6821836 1.7443088 -2.6912975 1.456711 4.4798656 8.35488 -7.0456185 -7.2672257 -2.172745 2.1131876 -12.931254 -3.7770212 2.9558542 2.6489418 10.430484 -2.5129526 1.3126243 5.909741 -6.0623484 3.2612114 4.194437 4.04778 -1.0687271 -3.7474327 -15.183849 -7.7986283 0.5887563 -7.433551 3.2778978 -10.052931 -2.6054459 -1.9630938 10.134834 -5.967205 -7.3439417 0.61179113 2.2827811 -2.426167 1.1800001 1.5135647 12.20207 6.523994 -5.1905885 4.2690682 -1.0855782 -12.015929 3.4880548 -9.056427 -0.4672714 -5.635573 -7.5942235 4.6599035 -0.97021604 7.044598 -4.4740496 1.0890795 -1.6205145 -5.652464 14.635837 8.181975 -1.8250697 -3.0138109 4.5719337 -3.0328574 -8.649847 -15.2856865 -3.7359283 -0.94091773 1.2492776 -1.2630279 -7.1836715 -16.306593 1.3754361 12.518419 6.740228 7.162269 -2.2045803 17.439968 6.781251 -6.9593444 -15.627265 0.99177766 -4.417778 2.8140774 8.299632	Oleanolic aldehyde is a pentacyclic triterpenoid and hydroxyaldehyde that is erythrodiol in which the primary hydroxy group at position 28 has been oxidised to the corresponding aldehyde. It is found in grapes and olives. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a hydroxyaldehyde. It derives from an erythrodiol. It derives from a hydride of an oleanane.
19493	0.7588527 4.3145623 -1.5003213 -0.403953 0.96531266 -3.7583542 -4.476088 0.768943 -2.820382 2.2532325 1.5063131 -1.6231915 -0.8056384 2.7453425 1.0927162 0.21232995 1.4384478 -0.0802706 -4.4089327 2.77214 -2.081422 -1.1162782 -1.7071209 -2.2533536 -0.87181675 0.89282596 -0.82323307 2.9532015 -0.0043740124 -1.6504351 -0.36409217 -0.4245993 0.9571432 1.8300447 1.6307437 0.13942105 0.13773993 1.1732846 -1.1903471 -0.5595166 -3.2228642 1.9837035 2.7134082 -0.09943088 -1.5967412 -2.1257348 2.3118436 -1.0683478 -1.1231287 2.085657 2.7514558 -1.0992359 1.6652293 -0.19492081 -0.5411233 -0.2624594 -2.0194452 -1.0069535 -3.16678 -0.60042024 0.22088397 0.2788168 -0.42219847 2.7143345 -0.6308231 0.46412164 -0.7953643 1.0585339 -0.9308084 0.51608694 -0.645903 3.5618837 -1.8030899 0.2568042 0.26518485 -1.33914 -2.6869147 3.517652 2.071861 2.696362 0.14264649 -1.4753578 0.7596839 1.239991 -1.2647636 -2.2214127 1.7133179 -2.608147 4.543446 -1.0530603 -0.04175805 -3.3463254 -0.9189501 1.0859334 -1.2426789 0.5797454 -0.6340904 -0.5161225 -2.8362355 -0.9929708 0.3198204 -1.9256551 -2.7208505 -0.5717541 3.907859 0.72213936 -0.31022686 -2.8074505 0.34083438 1.1605884 -1.3002412 -2.25997 -0.8299608 -1.1896966 4.627781 -3.6109338 2.239983 0.98255575 0.7560612 2.3013842 0.12511629 -0.28743133 -3.6616154 0.033575367 4.3176756 -4.1059837 3.4252918 2.0578458 -0.9334737 0.1665316 2.624548 0.49482748 -3.6663556 2.4029624 3.650868 1.3521019 -0.24456176 -2.2905846 -0.4121769 2.2732928 -0.49528885 0.009883661 0.45606047 1.7935905 5.033737 -0.90219945 -1.4054743 2.5404809 -3.7751632 1.747544 4.6593833 -1.9128325 -4.0583396 0.32316387 -0.7048901 0.41471535 3.0774546 0.09559733 0.70791113 -4.0486817 -1.9780877 -1.0030029 -2.7281692 -0.70464295 0.3929807 -0.77905566 5.9833345 1.994081 -2.2160034 -2.5291018 -0.7240021 -0.9119421 3.1501222 -0.5821649 1.6608001 -1.9162955 1.6517075 0.8463806 -2.4727879 0.0990096 1.9791111 0.8509521 -3.129694 -1.3187262 1.930233 0.27254766 -1.7014135 -1.5868874 -0.24729222 -0.29842472 2.7383084 -1.2786286 -0.10444087 -1.282816 -2.7034018 0.053562284 1.6031116 0.25306264 -0.0946992 0.88034934 1.1641304 -4.47543 1.2772377 1.472395 2.4074512 0.38216913 0.1551849 -0.8805358 2.295635 2.0843234 0.15511525 2.7489045 -0.46447355 -0.15978605 1.5484548 1.8416975 -0.42233053 0.6495466 -0.6834929 -2.1476874 1.6622058 -5.029436 -1.6636201 -0.6835492 -3.2152214 -1.5760604 0.57983875 -1.9808311 0.28177887 -0.09737612 1.0482285 3.3957057 2.1335728 1.031218 -1.6577537 0.6098039 -0.9397446 0.18572494 0.22162455 -1.200096 -1.2278274 -2.7070234 -1.8571597 1.0913918 -1.3512242 -1.6034846 0.71747494 -0.38984755 -1.5925008 0.17636846 0.689863 3.2368097 0.78305113 0.03361906 -0.6943501 1.4745603 1.813959 -3.8345704 0.15470272 -1.6460005 -2.1468103 -0.22645684 -2.7018898 0.14856777 -2.7122455 -2.0710268 -0.5272651 0.9004328 0.7302661 2.537027 0.36314905 -0.8939288 0.50881195 2.2587328 4.974651 -1.8749696 1.6398385 0.98745507 -0.06933147 0.11428864 -2.520643 -4.9532647 -1.2102718 2.8993492 0.8501412 -3.2755353 0.7941944 -0.5226361 2.356231 -0.19810042 -0.16450848 -1.0935731 3.788686 -0.38249978 1.0510881 -2.9870622 1.5029205 -0.40383244 -0.8213321 2.352305	(1R,2S)-tranylcypromine is a 2-phenylcyclopropan-1-amine that is the (1R,2S)-enantiomer of tranylcypromine. It is a conjugate base of a (1R,2S)-tranylcypromine(1+). It is an enantiomer of a (1S,2R)-tranylcypromine.
11142	1.884171 2.9196453 -2.3172712 -0.11180526 -2.2087533 -1.5238125 -3.351515 -0.7652655 -1.5971261 3.877883 0.76861644 -2.3998053 0.2172071 5.5451946 0.805404 -0.14088498 2.45924 -1.351769 -3.0342906 2.1802046 -4.291804 -2.1101081 -3.1538723 -0.60702777 -2.0663664 0.11995761 -0.64576817 5.625953 0.20950228 -1.4720194 0.6860722 -0.87832946 -1.4872112 2.283702 4.4697495 -0.12508988 -0.2580755 0.83235204 -1.6304319 0.043762483 -0.60536814 0.041638404 3.531394 -1.9142307 -0.9388358 -3.3116982 1.7432276 -1.358847 -0.2705059 1.9925277 3.7980053 -0.72417617 2.2581317 0.73742515 0.2907887 1.8336408 0.92856455 0.686146 -0.59784085 -0.63742346 1.9881263 -3.1745484 -0.77496785 3.546336 -0.32109636 0.5301058 1.486374 2.4195178 0.64573544 -1.1383421 -0.7533078 3.1059518 -2.659573 -2.3377337 1.2211056 -1.7627594 -0.75247455 4.0383606 2.1459515 3.0333195 -0.71010363 0.11777509 0.15635091 3.1442068 1.6884255 -3.1024995 1.7526581 -2.162458 5.496993 -2.3333287 0.21690571 -0.8524879 -0.96687037 0.32859564 -1.4135033 2.5441442 -1.4827365 0.8313196 -2.0973377 -0.42148125 0.2846726 -3.6233754 -2.8707004 0.074815266 2.3794231 0.055103257 -1.5372498 -1.5144904 -1.6128596 1.6533287 -1.3234693 -2.2031856 -1.1560334 0.18466428 1.6126162 -1.0038832 0.44463694 -0.7084235 2.3454711 1.771092 0.16621761 0.42000702 -1.2060635 0.13070667 2.363186 -3.4750853 3.451811 1.4237612 -0.73647213 2.0894296 3.4203858 0.2467074 -4.6160445 0.042792648 2.509704 0.40516037 0.91472715 2.5310633 1.8809034 1.5418785 -1.6890196 -0.9930731 -1.0192419 2.0567515 0.83907545 -1.4750282 -1.3094844 0.8433765 -2.2507756 -0.07546576 -1.3421425 -2.7821112 -4.9968905 2.7881844 1.1831828 -2.5586467 0.9120885 2.3359182 0.80343306 -1.8941286 -0.44154865 0.58174753 -1.7759773 -2.6599543 -1.7697212 -0.48170146 2.0477526 0.97295046 -0.6961079 -1.0605448 -2.2081103 2.0389044 0.051397562 0.24821396 -0.36415082 -2.5605724 -0.18096474 1.8561461 -0.8357191 0.42266607 1.7147572 2.5242622 -0.5673878 -0.9952238 2.8451962 -1.3467506 -3.5370393 1.6851704 1.0199916 2.0483527 2.8271897 2.1315677 0.7540694 -2.1750648 -0.57787424 -0.55634487 3.158947 1.2264572 1.4609848 2.324012 1.1342865 -1.8530145 1.5689805 2.34988 0.20883362 1.0634328 1.6834091 -2.5428042 0.9733965 0.8830137 0.46036065 0.45919484 -0.75953937 -1.3198917 0.6024371 0.8409468 -0.086722136 -1.2678162 0.34493786 -1.0229707 1.322328 -2.737625 -0.839295 0.05944255 -2.4623744 -1.0884446 -1.0106202 -0.30008572 -1.1814111 1.6667199 1.3136245 1.114994 2.5608158 -2.2417314 2.0688062 0.24264565 1.8112315 -0.3184629 0.43957463 -3.5187578 -2.5489733 -0.5341304 -0.32671982 0.20656124 -1.9280322 -0.81722134 -0.5138588 0.10459193 -2.0409672 -2.4873796 1.1018678 1.6743002 0.08635771 1.5159109 1.4456725 1.7079949 2.6929 -0.71918595 -0.095767386 0.23750497 -2.2016013 1.3184476 -3.0268843 -0.5941961 -3.7453954 -0.5512284 0.82018363 -1.6980214 0.6927433 1.7141062 -1.2061942 -0.85504246 -2.5049784 1.0602648 1.8083751 -2.5803578 1.6629889 1.7808905 -0.33350587 -3.0017045 -4.6311817 -1.0203956 -1.3100841 2.8219788 1.1542251 -2.1806867 -4.032777 -0.16163866 1.8234541 1.0880361 -0.62978035 0.105051726 4.297062 -1.1963832 -1.6687068 -4.202421 0.8771726 -1.3544908 -2.2701852 2.7266839	Beta-phellandrene is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (cf. alpha-phellandrene, where both of them are endoocyclic). It has a role as a plant metabolite.
9862210	2.1427863 5.909543 1.711312 -7.3709784 0.61734647 -5.941289 -4.3492904 4.4965653 -6.609552 3.7136989 6.784527 -8.765973 0.7047527 -1.1391703 -1.2672949 -3.1769693 -1.335574 4.5367723 -11.849688 0.7563952 -5.40842 -3.9545176 -0.51420754 -11.4990635 -3.2731805 7.4277368 0.859785 8.166298 -5.2321143 -5.2203074 2.1893036 -4.976852 -1.4503425 5.248737 8.620772 5.636512 -5.135414 11.672656 -2.9138043 5.856129 -1.8356258 -8.967974 -1.1008302 -1.7416717 -9.201214 0.6170075 -2.7559686 3.6778774 -1.5324724 6.754385 6.4387608 3.9362168 5.1416435 4.325739 3.4914615 -6.3104954 1.753753 0.038267955 0.41052318 -4.920072 -2.1787238 -10.804915 2.4734774 12.30451 4.8001304 0.6800354 0.79893696 -0.39411587 1.5529757 -3.0988111 0.5342028 -0.6810857 -4.491647 4.358795 -2.4894361 1.5836226 -1.3441603 6.4717627 1.2745064 2.1905296 -7.186087 -0.9385247 1.4268541 7.502123 2.2861586 -1.2321371 3.331238 2.2250233 12.183657 -5.4544935 2.3585315 3.9163306 4.6072164 -2.0811222 0.8850424 0.59500206 0.11448531 0.9656035 3.2280643 6.7856655 6.275165 4.150075 -4.745571 -1.5082295 -6.3580103 4.020694 0.8800441 4.143106 3.359456 6.725226 -4.8856797 3.396945 -8.273611 -2.6914713 2.18381 -1.3887618 -3.474765 4.52731 6.4061527 9.694086 10.896794 3.8569655 -6.507532 0.9507441 3.9707766 -13.686014 6.9576373 11.141979 -0.75130486 4.830929 10.78831 -5.69503 -3.332777 3.2372196 7.4315844 -3.7427669 3.4434316 2.1228395 12.919559 -0.88809586 -5.8974404 1.3857371 2.034192 5.1121044 11.044094 -14.429258 -5.1274176 10.454769 -8.050459 0.9651876 2.9070055 -0.8300019 -7.6828628 3.6120842 -4.6401844 3.6040592 4.8568745 10.28421 13.121008 -1.1803997 -8.084688 2.8235998 -4.3260713 -7.152248 7.626565 1.4589111 6.4336023 7.6887035 -2.7181857 6.555608 2.1331706 9.552832 -1.310318 -0.15824823 -3.2283795 -0.03785242 13.890429 5.212401 -11.256112 -12.694501 -0.03713104 1.0895531 -6.077492 0.603328 7.6280503 4.4719563 -1.2733821 -0.89312565 6.3483047 8.241297 2.8373244 11.998493 -2.5234 -1.612633 0.34592348 3.0478902 1.6595222 5.572372 5.192025 0.8578414 -3.8893425 -0.4325002 3.5001893 2.1161275 3.8006716 -6.6712885 -0.16157031 -1.5469353 1.4452482 -0.49462104 -2.4636261 -0.23986776 4.6811695 -7.7848315 -0.43157625 -0.28514183 -4.823843 -1.2278483 8.127376 -4.246567 -3.423336 5.045755 -3.608036 4.9519615 -17.130058 2.3336704 -6.6195164 -0.27611384 -6.1869016 8.026484 0.31594786 2.3910773 -4.079678 -3.8418531 1.7978547 -1.2978721 9.736186 -0.0676485 -5.338068 -1.2154486 -1.8388884 -3.778318 3.8839297 -3.0328307 4.5347767 4.6293817 -0.27860987 -3.1096869 -4.139789 8.0323515 6.035639 0.023634732 -0.87136877 3.6000175 2.4899564 -3.9895248 6.063934 -6.5600376 -6.783444 -2.768915 1.5895301 -5.332623 -0.90486354 -3.819034 5.8907356 0.5736325 3.61177 -4.9294577 7.636776 -3.2334352 -4.586355 -3.7326374 -1.0421743 0.9080493 1.9154824 11.707841 -2.6815479 -2.925153 7.3848963 -3.9694815 -4.974989 -0.29416147 -2.7032533 -0.54288554 9.579902 3.4933202 0.25454307 -0.18496586 6.859283 6.0335155 7.0253844 1.820974 6.226166 -2.1477983 2.6494207 -7.013975 3.712631 0.40967423 3.3128283 3.8781998	C20 sphingosine is a sphingoid that is the C20 analogue of sphingosine. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It is a conjugate base of a C20 sphingosine(1+).
138911114	6.411683 9.501753 -1.0422337 -2.9683943 -4.440347 -4.156843 -9.367071 -3.2935812 -2.4731727 1.6830093 8.14665 -4.5723557 2.5166407 8.403784 1.6604018 1.9162523 8.083354 2.8970165 -4.3002048 5.130212 -1.7167745 -0.3856296 -4.35923 -3.7823503 -3.7572722 -2.9875317 -1.4161721 9.619446 -3.894184 -3.6898563 1.058868 -2.150037 -1.066104 5.5115952 4.478604 0.8588016 0.04294067 4.80398 -1.1017846 -0.7772361 -3.8370993 1.9116596 7.307656 -5.7506824 0.83040905 -4.7889814 2.9560957 -2.2113667 -2.6996586 0.6567553 8.8162155 -4.014615 1.6371757 2.7237043 -2.1979933 3.180597 -0.36994368 1.6183469 -3.6937456 0.50038606 2.5882814 -3.7414834 -4.724804 11.158706 -0.6518268 -0.7003488 -0.98935366 1.9552072 0.5088403 0.44406432 -3.2565958 3.3092213 -3.8094997 -1.9823585 2.8843212 -2.8285587 -3.924884 11.869889 7.4501586 10.983568 0.97364336 -3.381299 -0.6821147 8.40364 -0.004054472 -7.370342 0.96711135 -4.5824757 12.604893 -2.615515 1.3445632 -2.9356165 -3.6885684 3.4874752 -2.0257244 7.8900495 -2.3918226 1.1431724 -5.9416156 -0.6377593 -0.87517935 -8.568457 -7.2908864 -2.4163039 3.8766582 3.284752 -1.5047377 -10.546823 -2.7731736 6.1661887 -2.0800471 -3.419299 -1.6514812 0.9246043 9.620708 -2.4621878 -0.31279647 -1.1890274 3.0710723 4.670287 1.0061717 0.6483857 -6.9634666 -1.2600403 10.741484 -10.562504 8.902073 2.0654476 4.238619 5.6145124 2.462254 -0.8787143 -10.685753 2.6492877 7.5492253 3.6657078 0.30187738 0.15060928 4.1641803 7.130555 -4.7286415 -0.12438735 0.02592516 0.84359795 3.706381 -4.7492275 -5.1189327 4.473593 -1.6009176 3.3399944 -0.2917704 0.51404643 -11.055925 1.8350897 2.1555068 -1.0905316 2.3176255 2.5868866 3.916649 -4.69289 -1.575607 0.4426773 -6.9377437 -2.5698087 -2.084607 -1.7803073 10.315243 4.334478 -5.0327473 -3.1606982 -2.2190256 3.833675 3.0569692 -0.9819952 -0.29447347 -1.4273283 1.410567 5.6399674 -5.487145 1.8507216 0.2738353 0.9368537 -7.280141 -1.8193206 5.239571 -2.8643517 -7.924916 6.1696134 -0.46327955 2.9565759 8.737099 3.8855534 2.701842 -6.011733 -3.1081712 -1.4173181 9.217893 -2.1522684 1.7138577 1.8873948 3.204218 -2.9261017 3.8568513 5.8494973 4.466712 4.57818 4.4900064 -0.34113634 3.7736328 7.5241036 -0.36757973 2.2461812 -0.22117013 -2.6582465 5.8241196 -0.35706297 -1.4892323 -2.4939852 1.1567137 1.960355 8.2493105 -9.009442 -2.788133 -4.1705813 -6.4956875 -5.8975925 3.4601912 -2.2194254 2.9950035 0.8975714 3.2096384 6.2581606 3.9787583 -2.8105638 2.8020983 2.6539264 -0.71542567 2.0480561 -1.7195772 -4.0176153 0.20230651 -4.1439815 -4.9098244 1.6872253 -6.7758822 -4.9883976 1.7289343 4.6489058 -4.6955175 0.36236143 4.8539443 4.6445613 2.974876 -2.7319756 -0.8132585 3.6724055 2.5500755 -5.452876 3.0224094 -4.171943 -4.2688837 -0.12939616 -7.17235 0.37877017 -7.014373 -2.9534793 -1.181217 -1.3578241 5.6822066 2.1782806 3.2008405 -3.6868875 -1.8695703 11.987354 8.920806 -5.5117583 0.62227726 3.880688 -4.8449783 -5.236553 -12.134125 -7.613652 -9.162818 5.362877 4.5239406 -4.3052807 -0.6732588 -1.0223374 5.673594 -1.7144709 3.646384 2.081924 12.64649 -1.3650173 0.41147792 -7.746449 0.96538013 -5.177216 0.33498836 6.803913	(-)-minovincinine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-minovincinine. The major species at pH 7.3. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a (-)-minovincinine. It is an enantiomer of a (+)-minovincinine(1+).
10492375	0.23571676 5.420629 -1.905756 -0.2332283 -0.66018796 -7.9066772 -0.98817 4.613464 6.486064 0.6393914 1.1602597 -5.3821588 -1.878538 8.188217 0.86371607 -0.4789281 4.1271815 -0.45985672 -12.934043 6.5927525 -3.5669837 -7.173641 -5.0969334 -4.616585 -3.1346314 -1.3923492 0.09624547 5.060453 -1.3077354 -5.4812365 0.06181878 -1.1814624 3.323126 4.963354 6.864708 2.9297554 0.6447117 4.2065516 -1.397189 -0.28889853 -2.8731987 2.556817 1.5235672 -1.6998811 -3.2944386 0.8312428 1.0591848 2.3576927 0.40117288 3.8851292 5.077889 -2.6423101 2.7341876 3.632107 2.8130283 -2.7280984 -2.1415963 -1.8858821 -2.8201015 -1.2386894 0.36603612 -0.9401178 1.2940811 3.879757 -4.1263866 0.5162094 0.9254799 4.49092 0.668684 -1.3512993 1.7974718 2.1206586 -4.2362986 0.5811842 -1.387673 -2.6999552 -6.381489 5.7009363 4.028742 3.8649147 -2.8267019 -6.1402655 1.9033905 3.8143358 -0.62680733 -2.013577 3.9842513 2.024872 4.726145 -4.1526637 -1.0615766 -0.052834723 0.8083701 2.0390553 -2.1591287 0.29676276 2.8483 -0.99833417 -2.3607795 -1.7428164 -0.19283214 -1.0318229 -8.006091 -1.4928018 6.17098 0.32521862 0.41474462 -1.0986819 -1.0607135 4.3967814 -2.9877086 -0.83852094 0.7973742 -1.2710485 6.270234 -3.5820813 0.21168199 1.1711175 5.201601 5.29877 4.890959 -0.66978943 -8.748658 -3.0384667 4.9023366 -6.4858446 8.643593 3.6918318 -1.7924 4.281358 3.378144 1.6831539 -9.15846 7.225309 11.5153885 1.9466646 4.7132564 -0.20096329 7.270405 9.226727 -0.1298754 -1.7607934 0.9830198 3.6400626 10.789817 -2.695944 -3.951904 8.422333 -5.6166897 0.7006577 5.2283487 1.0906094 -10.728275 -0.33334434 -0.49045753 1.1892823 9.632318 3.8441567 5.5837784 -3.914499 -6.48236 -1.2948399 -9.081006 -1.2318522 1.4173172 -5.86534 12.986161 3.922262 -6.085426 -2.4832904 2.0771036 0.85119 6.186711 -3.129495 0.70999163 -0.8764198 6.846609 4.900188 1.2690284 3.473074 -0.685974 -0.45761523 -3.4592044 0.31995338 3.497636 -3.4238431 -1.4778597 -1.4100353 0.81390095 -1.6733695 5.852783 1.6848665 0.578525 -0.148235 -3.212472 4.2375712 1.0618684 -1.418265 -1.184288 0.812383 -0.39011467 -3.236518 1.928786 5.274674 2.4033084 1.7021537 2.3945358 -4.348839 2.6708984 3.9960687 3.3133974 2.4022322 -1.9733642 2.1353827 1.8797691 2.7563303 -0.39813384 0.866361 0.026409283 -4.125693 -1.9017519 -4.507328 -4.103169 1.8889104 -5.2468634 -4.7257056 -2.834947 -1.4711591 1.1746583 -2.8783972 0.558813 3.0730426 0.38923335 1.6684788 -2.9111497 -0.16548815 4.4007716 0.65693086 -2.4042912 -2.2786658 0.011555325 -5.2835493 -4.718549 0.491514 2.3873053 -1.7791815 3.204749 -0.5670054 -2.5764034 -0.60625404 5.4253573 3.4597113 -0.46510458 0.81429803 -0.18077399 2.897351 2.0176432 -8.057486 -1.7291436 -1.0852051 -2.5382776 -3.3504605 -3.084097 1.7181427 -3.006839 -2.471116 2.5555017 0.25459224 1.9566088 -0.42571968 2.568907 1.5437987 1.3440387 2.1447558 7.3028073 2.9920535 1.9962096 -2.5221841 -0.41685122 0.052962095 -1.7702174 -2.9277084 -0.6845844 0.93543196 3.5408864 -6.0897365 -2.8692741 -1.7119163 4.798376 0.78922033 0.71293664 -3.7273319 10.360213 -2.477854 -0.0023811606 -6.4504004 0.046643823 -1.1707423 2.1122084 3.6802227	5-carboxy-2'-deoxyuridine is a nucleoside analogue that is 2'-deoxyuridine in which the hydrogen at position 5 on the uracil ring is replaced by a carboxy group. It has a role as a Mycoplasma genitalium metabolite and a drug metabolite. It is a nucleoside analogue, a pyrimidine 2'-deoxyribonucleoside and an aromatic carboxylic acid. It derives from a uracil.
6857365	-2.2292652 4.4198947 0.03933373 -0.97962624 -2.116043 -5.96027 -0.7795387 0.3878273 2.7742732 1.1025274 0.051730335 -2.3290138 -2.827359 2.8894064 0.07383937 0.16167715 2.0333097 -1.1190981 -8.960734 3.5506814 -2.6319487 -5.49083 -3.1716754 -2.1907442 -2.533619 1.4082733 1.4682614 3.3919115 0.47025174 -2.2234654 2.1007333 -3.0869534 0.95568657 3.31209 5.404898 1.472275 -1.192033 2.60771 -0.97145283 0.298176 -3.4391475 1.2133235 -0.14264531 -0.94129676 -1.6979197 -1.7260699 0.21352434 2.4787722 -1.1714126 6.688748 2.8589365 -0.362225 3.22971 0.6067437 2.467892 0.603481 -0.6202734 2.916073 -0.67965394 -0.8564409 1.1060216 -3.025599 0.8500134 3.1363876 -1.7028123 -0.55671227 3.869769 2.961919 -0.04124154 -1.3796715 -0.51653695 1.888353 -2.0945225 0.5147944 0.30938953 -1.6509278 -3.7682042 5.2025876 0.81278735 1.7565007 -2.5204794 -2.4467955 0.4500329 0.7085575 2.148025 -1.8599927 3.559354 0.67057145 5.1684504 -1.6796559 0.034031264 -1.5230854 -0.7029836 0.54695594 -0.6491038 0.7160652 1.9981545 1.9452896 -0.72553575 -1.157849 2.73716 -1.1151286 -5.0405297 -1.239501 3.618683 0.5172213 -0.94353604 2.8087165 0.21774197 0.64400625 -2.6412585 -0.18390717 0.30754066 -1.6722269 5.3827257 -2.821472 -2.6001554 1.3676555 3.454286 2.6082368 2.1454513 0.88484555 -5.5283337 -1.9900628 1.9711269 -4.914217 5.013867 3.9987001 -3.910519 2.6602654 1.2127129 2.1201258 -4.218234 3.6245964 8.091419 0.90335995 1.8670135 -0.3584255 5.8125196 4.101461 -2.0408971 -0.42386594 0.84490055 2.5588188 6.6902776 -3.559252 -1.8464319 4.534026 -3.7719693 -0.47068638 2.9748948 0.68719685 -6.02623 1.9428174 0.1947011 0.7549371 7.3667016 2.7499042 4.571197 -2.6333318 -4.6059365 0.31791195 -2.6943755 -1.0499535 1.9109772 -0.6381086 9.101195 1.344305 -3.157332 -0.6783275 1.4067969 3.3725507 3.5251832 -1.4388287 -2.0173593 0.044027343 4.693899 5.112151 -1.2846501 0.6051526 -3.103247 -1.1155369 -4.6222258 0.4294904 0.8456985 -1.2770818 2.1011167 -0.4916482 2.6824975 0.3886392 1.8096896 2.535419 0.9376505 2.186935 0.224599 2.5611815 2.53867 0.7154824 0.5694059 0.76399857 0.08612585 -1.1186572 2.1311386 4.8671656 1.8644475 0.19180477 -0.38699472 -1.7789656 0.67638916 1.7726341 2.7788048 0.07592486 -0.99318314 -1.1975653 -1.4746666 2.4373937 -1.0377643 0.58244985 2.0120492 -2.047381 0.168526 -2.0715353 -0.9898487 4.442444 -2.7899797 -3.3938742 -2.0785885 1.5593286 -0.21085235 0.53189397 1.050483 1.092281 1.6506006 0.7492794 0.07024117 -1.4731313 2.9055192 0.782785 -3.5903113 -2.649244 -2.2017012 -2.6804206 -2.1654985 -0.43266636 4.728815 0.20869564 -0.465923 -1.2013488 -1.6292579 -1.1059402 3.7391868 2.3638499 -1.975548 3.1645243 1.485417 1.2413609 1.8927697 -4.5775914 -1.8762878 1.697251 -2.1486895 -2.3359888 0.88703334 0.4309009 -0.21913375 -0.89099556 2.6297243 0.4051631 2.7124348 -0.44655323 1.4347374 -0.36985707 -1.6019874 0.24860832 5.210919 5.390291 -0.0006661974 -1.4567618 1.7942231 1.6432651 -2.3004901 -0.18132523 0.66164964 2.135536 4.645154 -2.9730978 -3.8485663 -0.16013904 4.9510427 1.5114247 0.6527064 -3.2955253 7.1241207 -1.9363197 0.118993804 -6.566072 0.19876221 -2.6914797 2.191178 2.741655	L-galactono-1,4-lactone is a galactonolactone that is 3,4-dihydroxydihydrofuran-2(3H)-one substituted by a 1,2-dihydroxyethyl group at position 5 (the 3S,4S,5R-isomer). It has a role as a plant metabolite. It derives from a L-galactonic acid.
3976897	0.5777814 3.3127842 -0.6258806 -2.4735885 0.12050104 -4.705862 -2.9492557 2.4614213 0.6021157 1.5817266 6.026683 -5.06104 1.3123777 4.881388 3.4082468 0.12899032 1.4368024 -0.34377742 -5.8857684 2.5272553 -2.9635262 -5.020741 0.75575364 -2.991588 -0.55530274 -0.23606464 0.1638998 4.3612094 -2.0967672 -2.1208882 -1.3304387 -1.5409658 1.985972 2.7295363 0.07772624 3.556108 -0.11790699 2.681399 0.53939736 0.43947044 -1.5555437 -1.1240382 -0.13208514 -3.2744842 0.97700673 0.65480363 5.233493 -2.7337441 0.153843 3.2611096 4.0348363 -1.2163544 1.9532379 3.0483994 0.14820868 0.4782553 -2.2781756 -1.2862526 -2.9663038 -0.2209051 -0.09253609 -1.3141036 -0.26046076 -0.28368467 0.29658514 -0.11286195 1.9318906 2.5258913 -1.0374732 1.9563067 2.5155234 -2.450356 0.25841928 0.48930466 -2.0074801 -3.6301033 -2.196705 3.875499 6.857513 2.0569632 0.6487545 -3.8512897 -1.3088802 -0.41447657 1.0364361 -1.8275425 -0.9361069 -0.39400524 4.139988 -0.12253232 -1.1566325 -1.8278449 -0.4559558 0.48749632 0.2312764 2.0754287 2.8161936 -0.45882607 -2.9774446 0.5544038 -0.18855877 -3.0664458 -3.601299 -0.61146575 0.041780785 -0.23706925 -0.4655617 -3.2006502 2.9978197 -1.7420182 -4.5260177 -0.4273906 -0.41094038 0.060961246 2.4102285 -2.000605 -1.7305142 -1.748841 0.5423022 4.0987124 3.2067933 -0.010540113 -3.3289824 -4.440315 4.536468 -2.6572416 3.185474 2.5097148 -2.2812138 1.066163 -0.4620418 -1.7770947 -4.6760445 0.010965526 3.027582 3.3552673 0.3584262 -4.011024 4.0690794 3.5293248 -0.46207795 -1.3113784 -2.1898148 2.5348 5.7241325 -3.4641101 -0.7782179 2.939072 -2.74505 0.24105877 3.5705538 -1.8882217 -7.1592226 -0.34510297 -0.3374299 1.5633197 3.49455 1.100119 -1.1127633 -2.010037 -2.2366548 0.5652879 -2.415707 -0.80414724 3.3463578 -2.2389374 5.4111905 3.498956 -2.944267 -4.0071673 1.1785281 1.5772165 3.62777 -2.6331081 2.2761896 -0.78900754 4.749183 2.6045105 -2.1597311 2.2779408 1.8848184 -0.556335 -4.9507017 -1.9449227 0.8519888 -0.37486443 -4.037031 2.8578103 -0.23681933 1.2033147 2.9870796 2.0330167 -0.6428495 -0.7344417 -6.0109587 -0.63843375 1.3971853 -2.0702317 -1.2246879 -1.3044608 -1.06595 -4.4112296 2.7479575 2.1475966 -1.4893047 -1.0849485 0.5517234 -1.4541476 2.9798346 3.1084702 -1.8328937 4.1590657 -0.8939092 1.3452483 1.3974036 -1.6726897 -0.56570333 1.7574708 -0.61363906 -1.8155372 1.1505253 -3.2438953 -3.2409155 -0.9718909 -2.349879 -1.9288322 6.8082275 -3.427207 1.4552785 -4.47683 2.29233 5.9328012 1.4611003 -0.6057304 -0.55811566 0.7565597 -2.822474 1.2973181 1.7284874 -0.71229005 1.444558 -3.197576 -2.907061 0.7186727 1.5482371 -0.96892405 3.1772134 0.4107697 -2.0626822 2.0587735 -0.456442 4.985129 3.5092144 -0.9352046 -3.7997324 -2.2419498 1.9767317 -3.7669718 1.0733862 -4.2372713 1.5766312 -2.817811 -1.3692632 2.4220567 -3.9908395 0.19916357 0.16768113 1.4986665 1.4115547 3.257239 2.4282942 -0.24273464 2.0817966 6.4919505 5.624197 -2.8612494 4.547345 2.4413736 2.3233995 -0.82064015 -5.3903804 -3.0276287 -3.3405743 2.4672873 4.3011246 -3.2922716 1.5173249 -0.16700006 2.6765306 0.48189142 3.0826178 1.4136016 2.9531896 -2.296146 2.480187 -2.1926384 0.9104818 -0.89739037 2.0293937 1.1239684	5-methyl-3-nitrocatechol is a methylcatechol that is 3-nitrocatechol carrying a methyl substituent at position 5. It is a nitrotoluene and a methylcatechol.
5460112	1.5926906 2.542837 1.814668 -3.0602436 -2.6780865 -5.415927 -1.2076852 1.6260898 -2.1974702 1.7752702 3.8363178 -4.5519214 0.2974621 -1.2706935 -2.1749296 -2.0185199 -2.142408 -0.30820924 -3.742603 1.2021173 -5.600726 -4.6958127 -2.0371006 -4.456035 -1.8738477 2.1381428 1.7555704 2.1503448 -1.6132195 -4.2430086 -1.5482345 -4.567563 -0.861344 2.6053803 2.6622396 2.1881318 -1.0823474 3.047652 -0.62964934 6.6060567 -2.799516 -2.0875893 0.30379313 -0.40652993 -2.550629 1.7340417 0.13175084 0.705729 -2.2374232 2.066116 4.900137 1.1361 1.1030757 2.8573208 2.946085 -0.10819673 2.4139805 -0.30039233 -1.2652369 -0.1500492 -0.37909728 -2.7938986 1.2781045 2.8563485 -0.18853776 1.8212575 2.5336604 -0.48438358 1.0106688 -0.65157557 1.7191904 2.4498281 -3.5483932 -1.0770742 -3.1443768 -1.0328856 -2.232366 -0.22177482 -0.598627 1.9453683 -2.8588645 -3.1054718 -0.97508305 1.8213106 1.2149843 -2.6254685 0.27557346 3.8643355 2.023579 1.0716982 0.0070503503 0.43510514 -1.0697217 1.0137569 -1.7430298 2.9151962 0.8723689 -0.5619428 -1.5022684 0.35123444 2.5051274 0.16862868 -2.7619507 -2.447902 -2.2310407 -0.83475447 -1.6530136 0.04455863 -0.7831471 2.4869084 -1.4771837 -2.5327766 -2.4574218 0.15250236 2.538327 -0.2834252 0.96029484 1.040953 3.3620234 1.7129369 3.59972 -0.5317571 -2.7734146 -1.6469427 0.26532575 -2.831468 3.9323375 5.8811345 0.036740348 0.16742477 4.4114313 0.069846585 -3.9479241 1.9977555 3.3058789 0.6907514 0.8735158 -0.32595655 6.453119 -1.0447166 -1.2464163 -0.40695992 0.012408763 3.9253726 4.8358526 -4.6438875 0.1677469 1.8877115 0.8746114 0.8357934 -0.8453845 0.66026723 -4.3855553 -0.69527555 1.3674811 0.13675153 4.078093 1.7289973 2.6155415 0.24523358 -4.609272 1.7916031 -0.539074 -4.1783576 1.1304995 -4.0453234 3.974385 1.6060199 -3.2796762 2.076317 -0.14070633 4.1988487 0.117681116 0.91458154 -0.5669672 -0.8238489 5.051964 4.38287 -1.9378974 -6.531849 3.0580895 0.23758243 -3.6205225 1.7187952 1.4838384 -0.6045511 -2.240476 1.0620507 2.2959 3.144588 3.069679 5.6974154 0.7793576 -0.69171953 -2.1131585 0.8421211 2.0427034 1.8559332 -0.29699448 -1.6026509 -3.0065799 0.3086286 1.555369 2.901532 0.103975095 -1.2094276 1.8393062 0.9506227 2.3653483 2.300968 -0.293088 -1.5113575 0.044569634 0.055829406 1.9636074 0.87227213 -3.924718 -1.9071589 1.9293315 -0.05618036 -0.5808177 1.5021266 -2.348656 2.075544 -6.3991256 -0.6510066 -1.0506516 0.79382545 -3.4432497 1.7697604 0.6146115 2.6659794 -2.344903 -1.4942111 2.5702362 -1.1591512 3.1036565 -1.6589023 -0.91538525 -0.17616104 1.3742304 0.23341231 -0.0071896315 -0.65645176 2.8646314 -1.6772462 -0.10964475 1.2518399 -2.3040287 0.6338219 3.6881487 1.9386754 -1.4363991 2.896498 -0.99026334 -0.39928037 2.8909242 -2.1868896 0.33484933 -0.13678434 2.263769 -2.250895 0.09273343 -1.1961106 0.3112094 2.1242673 1.0191247 -0.5044305 4.2423873 -2.3765576 0.15259117 -0.5145404 1.931525 3.559494 4.22939 1.223196 1.639591 -1.5630927 -1.2664131 -1.3799441 -1.9550377 -0.73650444 -2.0733383 0.000392179 4.566613 0.08352329 0.4329222 -0.829072 1.9786212 0.74874014 6.6944366 1.2003644 3.7322946 -4.029516 -1.1135932 -4.533186 -1.7721083 0.16408876 3.8939548 1.5612667	3-propylmalate(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 3-propylmalic acid. It derives from a benzoin. It is a conjugate base of a 3-propylmalic acid.
10329124	6.521245 23.072445 6.326549 -17.839378 8.762817 -33.334263 -2.3256993 20.02442 -4.503748 13.868229 15.022414 -28.56567 -5.9179096 -4.535929 -1.4398223 -11.948679 0.5578211 5.5168805 -45.758724 14.778621 -25.892366 -29.591484 -10.927941 -37.164066 -16.804594 17.977768 6.3570113 27.429743 -16.022785 -20.228348 4.6794443 -14.499787 -3.6909764 24.414474 31.848558 16.61292 -14.542543 45.90405 -6.800473 18.28081 -18.62762 -12.869289 -5.0615582 -5.599211 -33.302105 -2.0245824 -5.747369 12.906127 -1.9742259 35.449806 27.586773 8.386389 23.08925 15.473526 27.3259 -18.831198 4.5584364 5.9559526 -5.73434 -13.90004 1.9475865 -37.408535 12.57835 41.516727 9.929705 4.347984 4.578708 -3.142984 10.641833 -6.193395 -1.1125163 2.236196 -28.200708 23.441456 -6.038706 -0.40725487 -20.82775 25.54543 2.9803994 9.849638 -29.749485 -11.865816 -2.8164332 19.24569 10.146963 -9.298522 21.188192 12.0500145 42.563503 -16.12798 3.4318776 15.766863 12.257513 2.1673949 -1.9836653 -2.654151 14.964018 -3.042286 14.773167 13.500336 25.069387 14.691779 -28.153631 -7.874443 -14.140211 12.453541 -0.5011537 4.4566927 8.247138 32.968327 -23.573965 12.912138 -20.423864 -2.1677527 17.01199 -9.478684 -7.597464 16.10556 24.993444 27.66208 35.90707 12.8671255 -34.66527 -5.3786974 15.001565 -48.15548 36.78692 37.23471 -9.385398 23.8645 33.866558 -9.66007 -25.389965 30.571978 38.38626 -6.9506936 15.724716 4.58775 50.3759 9.458909 -22.647638 0.6499493 -1.4043756 18.985846 50.206688 -47.08062 -14.827208 42.930553 -30.954794 8.733221 18.665977 3.0736606 -30.653095 10.275167 -13.908697 15.990209 36.545708 39.492874 55.34587 -6.594209 -41.707146 6.1557026 -27.699804 -19.690659 23.64251 -4.1920924 45.722347 27.719978 -25.775442 16.644045 17.8938 37.435307 7.023874 0.6909172 -10.693746 -2.085338 50.28664 27.157364 -31.306168 -38.065094 -3.5455213 4.1721773 -23.488585 4.406186 23.311932 9.840889 -4.9879375 -3.7530713 19.606892 22.11617 14.657988 40.488136 -3.273543 3.037029 -1.1081896 10.278571 7.6879425 16.581043 9.022578 5.0174932 -20.974012 -8.7525835 17.640598 22.728264 12.741112 -17.2387 1.6465945 2.5039794 4.8739038 16.705412 -3.9895587 -6.067904 6.6304727 -22.512516 -6.145639 5.858578 -22.992733 -4.3417044 28.511229 -15.105901 -13.923535 15.118704 -12.069217 22.424011 -51.46247 -4.7460423 -23.341562 8.647058 -14.588316 22.676575 1.2967651 10.683767 -13.401186 -13.2008705 3.0337174 1.7932596 39.859875 -2.1808586 -24.680103 -4.9317317 -2.710016 -5.4211454 10.923294 -11.290484 24.049267 8.003198 2.2449522 -15.001213 -13.069304 13.213098 20.744326 3.1372428 -8.073616 10.33789 3.5076854 0.3665364 16.402977 -32.178524 -20.180674 -3.3299236 -0.3972456 -21.39568 1.7661715 -15.083746 20.71437 -3.1522958 8.102113 -12.682457 28.819813 -12.803223 -7.970217 -8.119742 5.303591 0.5330294 21.578976 35.96168 -15.823168 -24.432457 23.266296 -4.9328847 -12.1284485 -6.8268013 -6.87709 -1.8830284 30.201733 -1.2255063 3.4664936 -6.8870535 22.540863 8.755116 26.267101 -3.6146665 31.684504 -7.3323107 9.821866 -39.21373 6.8204746 -1.1281798 18.086407 20.645428	Lipid IVA is a tetra-acylated lipid A produced by E. coli as an intermediate in the lipid A biosynthetic pathway. It is a conjugate acid of a lipid IVA(4-).
6569	-0.07627584 0.06332136 -0.12395005 -1.2110903 -1.0877137 -0.5277277 0.039717585 0.48738265 -1.0781459 1.3234129 1.3637979 -1.1994936 0.35006192 -0.5538398 -0.14795691 -0.9720102 0.68084526 -0.6661861 -1.6731359 0.073161244 -0.23665875 -1.669237 -0.24679695 -1.1879959 -0.25350434 -0.5013422 0.51741016 1.7483425 -0.33313364 -1.9201341 0.026142418 -1.2527537 -0.7341706 1.013889 0.73600245 1.3370779 -0.2774546 1.5715053 0.5793089 1.1798047 0.015329152 0.7927347 0.22658601 -1.0404648 -0.950053 0.2968296 0.018005028 0.27518955 0.23391831 1.6419971 1.4295024 -0.017510816 0.5796499 1.3783511 0.70636046 0.00069977343 0.41923842 -0.84430707 -0.14391479 -0.79827183 0.29215813 -1.3185492 0.7451354 1.861273 -0.90424716 0.9793416 0.89578503 -0.5584425 0.54622734 0.59670633 0.292307 0.43221712 -1.8647085 0.121303946 -0.36210838 -0.22507778 -1.0225673 0.62138474 0.5411475 0.25002295 -1.1841857 -0.22218968 -0.4514641 1.2579916 1.3338308 -0.71819496 0.29949683 -0.12891895 1.581108 -0.07644338 -0.2394555 1.2151123 0.15123443 1.1623182 -0.36402047 0.7972115 0.8858788 0.088153474 0.37249 -0.7550616 0.48364696 -0.6958288 -0.8264913 -0.59430206 -1.2662632 0.22283551 -0.49046636 -0.6104787 -0.203088 1.4930426 -0.6091282 -0.42173982 -2.1861982 -0.30049813 0.1340444 -0.016292334 0.41559058 1.6078397 0.14989613 1.1620905 0.3915369 0.27730653 0.36691472 -0.16679415 0.27919418 -1.5751078 1.7275221 1.6667604 0.58203554 1.4424124 1.9676031 0.23117939 -2.7318647 2.0827813 0.89795434 0.42597574 0.0014488054 0.83192414 3.3987393 1.3582782 -1.0646286 -0.06682997 -1.5321515 0.76682377 1.5466431 -3.2042239 -0.51749516 0.9083637 -0.7364323 0.6249804 -0.91713756 -0.1480716 -2.2494624 0.761551 0.4818447 -0.55452794 1.0139153 1.0772017 1.9924681 -1.0436914 -2.2623963 0.11409633 -0.6135027 -1.7189113 -0.051077195 -0.49802798 1.4972044 1.7028029 -2.3309894 0.8511351 0.95688087 2.180043 0.6137721 1.3900054 -0.6705641 -0.42234755 2.2611337 2.4253411 -0.9673312 -1.5618358 0.5399085 0.12433303 -1.5329432 0.92125684 0.6171775 0.27939013 -1.7664406 1.1463144 -0.27305725 0.3322093 0.7198494 1.5752741 0.8052674 -0.4042228 0.43653125 -0.49882752 1.5546542 0.7636362 0.20677003 0.6826457 -1.1001513 -0.5605712 -0.012071133 1.2896346 -0.6208214 -0.23795693 0.8093064 0.1814686 0.2921539 0.965828 -0.42329514 -0.2811563 0.7148934 -0.99777305 0.9963601 0.34910744 -0.8195723 -0.7465916 0.55908567 0.36138397 -0.26952907 1.9808892 -1.520699 0.91401696 -2.0324752 1.154382 -0.34801412 1.2601621 -0.8572159 0.3845106 1.0206577 0.5265518 -1.0621781 -1.3417917 0.5395183 0.8476047 0.5946744 -0.6346295 -1.229941 -0.96127903 0.31659943 1.3036447 0.4452743 0.008794978 -0.049758583 -0.707909 0.48694515 0.28739333 -1.2563846 0.13181509 1.0509794 0.3207903 -0.13915813 -0.26833397 -0.16378686 -0.543459 0.5119851 0.20404316 -0.037169956 -0.7403252 0.17772283 -1.1127384 -0.54059637 -0.59399694 0.21861988 0.9594065 0.24817857 0.033888727 1.0887256 -0.5270711 -0.39178446 -0.89419264 0.7799507 1.3436898 0.4211272 -0.15309368 -0.8210695 -0.20543027 0.653813 -0.17827126 -2.0998814 1.0239817 -0.055074297 0.2604127 0.8619699 -0.20191796 0.84475696 -0.40611777 1.0023056 0.41489023 2.0843844 0.16842493 1.2010227 -0.8089763 -0.05768214 -2.4181447 0.34641358 0.20227972 0.4532671 1.4090059	Butan-2-one is a dialkyl ketone that is a four-carbon ketone carrying a single keto- group at position C-2. It has a role as a polar aprotic solvent and a bacterial metabolite. It is a dialkyl ketone, a methyl ketone, a volatile organic compound and a butanone.
71728468	8.279997 17.907042 7.567808 -7.099987 2.8721066 -24.729767 -2.4954977 16.365158 6.537834 15.809534 16.246538 -11.536495 -1.6471275 6.7966385 5.406052 -11.136452 8.1237545 -1.9284031 -30.511482 12.036141 -22.967274 -19.420269 -18.339003 -17.219099 -18.142187 6.721796 5.5641875 18.473906 -9.079864 -15.279306 -3.019842 -2.7244132 3.6308715 16.822472 18.206503 8.7275915 5.8226266 18.183567 -0.5737509 8.193452 -14.638353 0.15138921 -2.5043788 -8.162355 -16.67476 2.125074 10.528968 -1.450039 -5.648625 6.669294 23.35679 -1.4301155 15.096233 10.376504 19.901583 -1.926708 3.8196485 -2.2205563 -9.627502 -11.878523 8.08677 -12.587214 9.298422 12.2206745 -3.6611183 -1.056453 9.258988 2.3006353 5.5775714 1.731732 1.0440614 9.255762 -21.279367 6.884204 -2.4973884 1.6993184 -19.003809 5.44218 6.598013 5.4772806 -8.193771 -11.711529 -1.4162837 6.4259844 3.5819604 -3.3688393 12.641907 11.240971 14.151464 -6.5614686 -5.1981015 -1.1622748 5.432252 4.5412483 -9.101883 1.9675082 16.090025 -1.1195121 4.709137 3.2081676 10.321476 8.275019 -9.4626255 -1.8214716 -3.220338 -4.6817822 -0.9524633 -1.0591309 8.865235 22.41891 -18.727156 -6.1245346 -12.481035 -3.2132227 15.239241 1.0850828 -2.4105966 -1.0658785 13.664708 11.742908 18.568548 -4.2835903 -24.72635 -2.259758 9.905538 -22.395931 28.522413 16.019697 -1.8438408 22.024855 12.483811 -0.37700376 -18.613808 18.224916 24.233377 3.1900127 8.465594 0.38531342 27.448326 14.618313 -2.0007522 -7.0623755 4.2638235 17.962492 27.682816 -23.625067 -4.465059 26.467678 -20.973457 3.2716913 14.443779 -0.2761253 -23.132261 1.5261345 -5.074467 5.2696395 17.552973 19.611973 22.068651 -9.688241 -13.592992 3.4978805 -20.811771 -11.605416 6.6901035 -13.303813 28.622562 12.986466 -19.47356 -1.6527185 7.556272 12.827397 11.724105 -6.2019157 2.9314618 -8.575733 24.111698 12.335461 1.8627393 -4.9284678 4.2701015 -1.9592457 -7.6684 -2.6330156 10.2350235 -0.95895815 -4.2616253 -1.3909459 3.365118 -0.3871094 16.28504 12.980721 3.5431898 -2.8000677 -7.4377093 6.643978 3.7384648 -4.7394123 -3.6914036 -2.045057 -11.234286 -11.852843 12.133278 18.959612 0.6171579 4.2578545 3.7874117 -2.5856934 14.4566 14.108711 4.161222 3.297219 -0.7605556 4.920746 0.37324864 11.318943 -6.099873 7.278155 13.950303 1.4973539 -1.0492465 -9.409246 -9.695241 7.6051345 -17.539238 -12.84921 -2.9891841 1.3198224 1.5575919 -3.1921816 -0.29743737 14.703402 -5.846628 -5.8599796 1.9773966 2.245121 18.772892 -5.548394 -1.5444522 -5.0602617 9.3999815 0.9012763 -2.300051 -7.7796063 13.398874 -1.4576032 3.4093056 -4.849779 -4.3412232 -2.135285 15.291798 10.115766 6.4309616 1.0812024 -4.511648 8.571123 4.9208937 -19.556911 -3.7984664 -3.3894637 -0.49336424 -7.0675764 -2.3696516 -4.04512 6.179853 -4.469608 5.8855505 4.1127086 10.983422 -6.292328 0.25753373 7.4491205 16.232738 1.718252 24.145727 2.7676582 -1.0988348 -13.052539 -2.2868917 3.3292594 0.6813124 -7.3019314 -11.655304 -0.9036741 13.84551 -10.666006 -0.9991162 -8.622846 8.537411 -4.190177 20.30817 0.27881396 16.571976 -8.147041 2.905523 -18.78181 -3.9217067 11.816996 8.9502 7.439869	(3R)-citramalyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of (3R)-citramalyl-CoA. It is a conjugate base of a (3R)-citramalyl-CoA.
72193785	10.493246 22.375042 7.9026837 -15.372737 10.069845 -28.051476 -6.002303 22.666447 -0.83937883 16.073305 21.061445 -23.249947 -1.7891436 2.6706133 3.052095 -14.718476 0.99675894 5.659906 -38.787086 9.991104 -27.702126 -21.827446 -17.169197 -31.11969 -18.6088 16.925655 4.6499276 24.916924 -14.547298 -19.43706 0.63086545 -7.8761783 0.8077079 20.954136 24.85981 14.356095 -3.033715 34.765415 -4.0325737 13.513463 -16.817562 -11.617268 -4.453276 -9.293608 -27.7922 0.4519087 4.3546734 3.38147 -4.3081703 15.042199 29.334583 3.6101947 19.50156 15.670347 23.432121 -14.68418 5.7759323 -3.4561396 -7.750237 -14.910163 3.5292187 -24.592648 10.477867 26.371433 5.916185 -0.5356896 6.0287657 -0.39582476 7.6300263 -0.36804324 -0.4883532 3.924864 -23.064325 15.122977 -4.4946494 3.191712 -17.461733 13.080048 7.084775 6.925618 -17.03858 -12.890819 -0.41806924 14.504859 5.28909 -3.6695566 17.585081 12.034985 28.864925 -14.048523 -0.9555181 7.520673 12.003231 0.76059306 -6.3647785 -0.78788435 15.464844 -2.3128455 11.731851 13.373204 16.081697 14.835295 -15.68199 -2.345867 -12.771844 3.1103618 2.7279482 1.337629 11.973087 31.599703 -23.466387 3.0137858 -20.165325 -3.5644479 17.360552 -1.5505289 -3.930409 4.139066 20.82439 23.115828 31.97866 2.2922926 -33.86992 -1.4599369 14.719029 -37.794796 34.523098 27.216698 -0.37644035 25.666883 25.985012 -8.950081 -20.531025 22.170074 30.408863 -2.2388885 13.617936 3.3302593 39.90646 11.750957 -9.3994465 -4.9491363 4.275507 21.703468 38.53346 -37.874363 -9.717883 37.733944 -29.994005 4.4400444 18.811426 1.1627173 -28.40842 4.8027787 -12.370739 9.520212 24.341167 31.699808 37.215324 -9.56051 -22.581057 4.993333 -26.45475 -19.325867 17.956944 -9.675281 32.262127 21.578571 -22.132643 7.62717 11.062509 22.019396 8.8129015 -6.741271 -1.5126698 -7.745202 37.778645 14.939391 -14.158618 -22.407516 3.050368 1.1968029 -12.018559 -1.9830217 19.39075 6.016302 -5.446625 -2.0415223 11.052245 11.032577 16.607613 27.18357 -3.00139 -2.9308102 -8.90246 6.2272534 2.2332659 4.688933 3.3222444 0.000979986 -17.46571 -12.27088 14.699834 20.67306 5.4021373 -6.5282855 3.678429 -2.5854812 13.144914 13.717611 -2.221451 1.3538501 6.402029 -6.975902 -1.8128394 8.868083 -13.256701 5.5820055 22.442495 -5.4230714 -6.5157776 -1.7448876 -13.563012 11.788224 -37.580025 -8.309985 -9.624855 -0.15306531 -7.132443 7.910852 -2.6068077 15.304746 -12.2103405 -11.531329 2.997781 1.7929118 31.061832 -3.6877902 -6.0469933 -2.1513367 6.487354 -4.7450275 3.1720731 -10.476166 17.75202 4.1481123 6.203836 -9.573365 -8.212307 7.448388 20.23232 6.237247 4.500406 3.1606257 -2.0518076 4.720371 11.354575 -27.95238 -12.9774475 -8.581116 0.5674136 -14.4544115 -2.2302413 -8.825834 13.829194 -4.1710296 5.64894 -5.2411056 18.799751 -9.507278 -6.27406 1.2196201 14.57853 1.9993082 22.56684 17.178852 -5.913562 -19.035585 9.392823 -2.213897 -3.663474 -9.45131 -12.58893 -2.846866 23.393135 -3.7529092 1.5031351 -7.452615 14.241111 1.1352687 25.388756 3.9400766 20.630388 -6.4260545 7.802297 -26.097816 3.9720776 8.24089 10.903566 14.034951	(R)-3-hydroxyoctacosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctacosanoyl-CoA [(R)-3-hydroxymontanoyl-CoA]; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyoctacosanoyl-CoA.
132282075	6.585742 22.58733 5.0882273 -8.518336 7.883819 -29.999949 -3.1931286 16.96904 8.164274 15.090021 14.911352 -16.44112 -4.4293423 10.831321 6.4442677 -7.872964 9.33147 -0.5244843 -43.347057 17.137045 -23.128244 -24.311201 -22.245441 -21.822598 -20.151905 10.895937 4.2667713 23.16522 -8.352444 -16.27917 1.1527303 -1.6462933 4.5194554 19.955282 26.871462 9.441569 0.27313504 27.449047 -1.8401828 4.443128 -17.525818 -1.179509 -4.3425756 -7.783021 -22.764511 -1.2951534 6.3601403 2.3645818 -1.9474173 18.205444 23.807377 -1.5360197 16.871643 11.585308 23.891872 -7.045671 1.8970215 2.0119941 -8.494106 -13.863178 4.3090215 -17.352879 11.541422 23.768085 -4.076391 -2.4690902 5.905778 2.8784938 6.608216 0.17116988 0.1274105 8.710793 -25.53541 13.865366 -0.4904478 0.8803952 -22.981787 15.461029 5.708962 8.268187 -15.185774 -12.469954 -0.96397805 11.914999 4.506799 -4.303213 15.939064 7.458914 23.261686 -14.11478 -4.164849 0.9735074 10.02854 3.532172 -6.756236 -2.4983592 16.859861 -3.297903 8.778163 4.451385 15.011869 10.172004 -16.622444 -2.8582692 -0.2579155 2.0084214 1.0420089 -0.45698613 8.569352 27.698393 -22.090944 -0.43504864 -12.368725 -2.9116817 19.316912 -6.7747035 -4.152158 4.4937515 18.099962 18.389599 23.335615 1.5483948 -31.90459 -2.0620196 14.177515 -33.50922 35.28518 19.669737 -8.01559 24.825798 16.795874 -1.4196854 -23.726715 25.5368 35.25371 1.1403958 11.914337 1.6140355 34.966175 20.64922 -6.7328453 -4.612948 4.8836374 19.327642 36.55419 -29.1745 -12.330745 36.027393 -31.279984 5.7218256 20.788324 2.2418473 -27.691917 5.5664134 -11.269233 9.628457 27.980358 27.729795 34.620308 -14.309161 -23.631166 1.6213919 -27.635414 -12.097657 11.766096 -10.58296 39.85023 18.643162 -20.523268 0.30749875 11.339494 18.046827 13.185235 -7.2881727 -0.37688422 -7.0846667 33.444477 14.60826 -8.343627 -8.861251 -0.49247152 -1.7499154 -11.958535 -0.92581666 18.824257 2.8099556 -2.0318916 -7.030258 5.2606974 1.6642826 18.968075 18.405636 3.0133464 -4.513223 -4.735855 10.523138 2.8540556 0.11489099 0.62595344 0.01873552 -10.802725 -10.684998 16.165838 21.534399 5.745214 -0.63267756 1.3267806 -3.7218666 10.406048 15.361466 4.111491 3.0610387 -0.91482854 -2.3293028 -0.20978454 15.065856 -8.6001625 7.925759 15.923908 -4.560658 -5.3612976 -7.340601 -10.116477 12.2311325 -24.617662 -12.3295355 -11.137833 2.7594469 0.7421163 1.5084149 0.045160085 13.2408085 -8.286181 -6.2347927 -2.4721293 2.789258 26.045845 -2.979835 -8.777232 -6.9992743 4.406783 -1.996094 -1.0148528 -5.8140054 15.966274 -0.20006366 3.2111526 -11.626747 -5.2884116 -0.3319379 17.863113 8.205496 3.2136424 3.4592273 -0.19074026 9.707669 7.331102 -28.493233 -10.18264 -3.260341 -6.425944 -12.735602 -4.6863637 -4.510565 9.329771 -6.1683426 10.663917 -0.13783433 14.177769 -8.000702 -3.081296 4.8934264 13.954015 -2.7194655 26.563166 14.035139 -5.9309754 -18.185211 3.6459465 1.8555444 -0.1838144 -9.101375 -7.967622 -0.60668004 17.034466 -12.610737 -2.1439931 -8.176623 15.620172 -2.3683171 16.802816 -6.380347 23.009132 -5.847998 4.8915253 -24.918056 0.06528001 6.605621 10.2463875 11.108403	Oscr#20-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#20. It derives from an oscr#20. It is a conjugate acid of an oscr#20-CoA(4-).
71581178	2.5068083 7.575779 3.254754 -15.3725815 2.2759106 -11.104015 -4.7066746 10.398294 -10.021131 4.8810077 9.48564 -18.135553 -0.29439512 -5.0837092 -4.0303154 -6.7587 -5.14245 6.9029036 -17.244967 -0.27731284 -13.2760935 -8.562616 -1.3996162 -24.061174 -4.3912992 14.599274 2.470235 14.265294 -10.19763 -10.954124 3.6654003 -10.211479 -2.783552 11.5599985 12.821664 11.389893 -10.720567 24.214916 -6.721858 13.687369 -4.821261 -17.079626 -1.770199 -4.079712 -18.591072 -1.1851751 -4.962351 7.7804174 -1.3964983 14.7335825 12.732249 6.715859 10.339784 9.714433 9.383643 -12.175899 5.5248556 -0.48660207 0.5180578 -6.469906 -4.0211935 -20.878489 6.292423 22.964771 9.425262 1.2303706 0.82425666 -1.1188297 2.7257261 -3.09053 -1.5419958 -0.6745199 -9.39209 9.893739 -5.799127 0.012072101 -2.6392012 9.750252 2.2961595 4.1665893 -13.989927 -3.6430104 0.38573027 12.930761 5.571042 -3.3529584 8.243943 6.405404 23.627827 -8.974526 3.469511 9.55694 8.1686325 -1.7837052 2.928561 1.1886083 0.9203457 1.8509367 6.5340996 14.711986 10.0438 8.940932 -9.398472 -2.5044377 -13.106034 6.6970043 0.0059830695 6.5996866 5.46277 15.574824 -9.501904 7.384266 -14.723406 -2.9445238 3.5706587 -4.130088 -3.1267962 8.252371 10.471138 18.495703 19.226233 9.37877 -14.878685 0.27253884 5.7934427 -24.126802 13.321093 21.150919 1.2931477 9.209884 21.73905 -10.482848 -8.22996 8.516676 12.037722 -6.4164815 6.2903633 4.8648224 26.319927 -3.275255 -13.549357 1.251219 1.7851528 10.506107 20.534487 -27.935102 -9.03257 18.695724 -14.740363 2.2966707 5.6410565 -1.2977574 -13.66772 7.3463197 -8.51571 5.0450473 10.672568 18.436216 25.682905 -1.5486687 -16.776974 2.9958987 -10.793271 -14.742027 12.639793 2.9962296 12.580908 14.431694 -7.5491877 12.848055 5.4435697 17.345427 -2.4540675 0.33100414 -6.181734 -2.8264909 25.330557 13.154945 -25.269857 -27.653067 2.2911925 1.8308808 -9.068083 4.8989043 13.551171 8.503664 -2.7004845 1.931114 10.801269 18.593256 5.7034097 22.552612 -6.3816333 -2.719948 -0.64728653 2.241249 1.1645105 13.428188 9.316869 1.9687092 -11.027834 -0.8796622 7.032172 7.4832964 3.8614502 -14.545031 1.2224946 1.1524173 1.0014293 0.96519923 -4.3693767 -3.1833022 7.396147 -14.482715 -1.3230958 0.6911421 -14.008661 -1.5919511 15.22306 -7.1709504 -6.245015 9.308723 -8.078906 8.340016 -32.153233 3.351559 -9.033952 2.195717 -14.153578 15.973245 -0.6377811 3.5539746 -12.05656 -7.4627085 3.6772778 -1.3243258 18.528606 2.0988429 -8.074956 2.2451963 -2.3850272 -5.4237075 7.0079894 -5.0275545 9.428899 7.1835804 3.0493097 -5.907573 -8.031269 12.975796 11.674323 -0.8036319 -1.6694565 6.23174 1.7867041 -6.784731 10.606683 -12.701721 -11.976256 -5.0934114 3.4209826 -10.425128 -1.1898729 -6.194517 10.01 0.7680117 2.0421333 -10.390824 14.903304 -7.041961 -8.091132 -8.355503 -0.55117977 3.729232 4.8583484 19.448551 -7.0889235 -7.31638 11.996781 -7.3183517 -10.393322 -1.046954 -4.444184 -2.74621 18.572987 6.3798847 0.43280512 0.9091109 13.188652 10.232392 15.9961195 4.2404737 12.85556 -3.9840975 3.8115797 -16.521626 7.954253 -0.45364362 8.426286 9.831738	N-tricosanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
6992130	-0.83595276 2.8945823 -0.22375152 -5.4662123 -1.580452 -6.0709434 -0.19459647 1.7643 -2.0188646 0.107153706 2.4481728 -6.0581393 -0.822657 -0.59576136 -1.9383559 -1.8400862 -1.2882636 -2.044967 -6.6031575 2.977798 -5.2009964 -3.9561095 -2.2044282 -3.9176645 -2.298608 0.27899688 2.0898054 2.3331592 -2.1621423 -4.332126 1.4314007 -2.9806454 -0.8031922 3.748855 3.513296 3.1011868 -1.4659629 2.7352645 -0.5882667 4.694558 -1.1985747 -0.4847685 -1.7618657 -1.3232832 -6.1149464 -0.2722232 -0.01869557 2.3838918 -1.2427545 5.0307326 3.6349502 1.4652188 0.21352421 2.2908626 2.5056634 -0.085103646 2.7879918 1.2559733 -0.8389005 -2.941536 -0.9181143 -4.168317 5.4726877 4.9605956 -4.2042694 2.9241889 4.395945 2.9087417 -0.6853755 0.544785 0.13656476 4.437897 -4.973076 -0.82304054 -2.9507468 -0.7758229 -2.9896667 0.9094168 0.94161963 4.69998 -4.976172 -1.2877051 -1.7911669 3.8976974 3.6250362 -2.989936 0.3270525 2.9166517 5.0874324 -0.1503842 -1.4026223 -0.46610206 -1.3180801 2.2230542 -0.5103631 2.7530222 0.29888332 0.8657956 -3.2122722 1.745319 2.3209662 0.851935 -2.3415651 -2.3983872 -0.13054377 -2.315055 -2.4221854 1.829791 -1.2343633 2.0620267 -3.0626335 -3.619752 -3.8942957 0.1443538 0.72652185 -1.3264698 1.0252596 3.7257283 1.6555228 4.030179 1.3720732 0.85084575 -3.892291 0.16388421 1.2520111 -4.1527696 6.1142154 6.5779643 -1.0451719 0.22771376 6.6919813 0.5301192 -4.293439 4.130866 4.2220006 -1.0978391 -1.76857 0.1896234 8.599802 -0.17619142 -2.1396537 -1.1764637 0.24359488 3.3788877 6.5087123 -7.3971915 -2.276125 3.8403852 -3.8769639 0.19189283 1.0819454 -1.1791635 -4.6987457 3.0450163 0.067153476 -0.18424876 3.8528988 3.2765472 4.2812495 -2.1317499 -4.573757 0.14241251 -1.9577347 -4.332741 0.88324326 -3.7395356 7.7078733 2.0491836 -2.2140582 0.13998184 -1.4610689 4.4287624 1.7011117 0.5569621 -1.5964847 -2.1862054 8.030764 6.42481 -6.873208 -8.299614 2.9297109 -1.6665196 -3.7282321 2.0463073 4.0386047 2.2705228 -1.2764305 1.0243369 2.852399 4.1663847 4.520547 4.8341436 1.7604488 -3.4125173 -0.6880442 0.5162736 2.217164 2.2892702 1.3006389 -0.92357516 -2.4134107 -1.4702824 1.2314981 3.5508256 -0.18407165 -1.3052517 3.0302722 0.73941284 3.076587 2.3980675 1.6440848 -0.5868666 -0.7896774 -0.54541665 0.5211809 2.3381991 -3.6603262 0.22207719 3.1777534 -0.09329748 -1.003229 1.5920455 -2.591716 2.9894361 -6.7613134 0.28679618 -2.7333894 2.4108696 -4.4032173 3.765936 1.0027368 2.8686404 -4.3736434 -2.1121228 2.462802 0.6272316 2.7367992 -0.016264874 -2.0131288 -0.77279407 0.48686358 1.3179208 0.87853724 -0.8368466 2.6206322 -1.6755869 -1.6520783 -0.9508678 -2.9627576 0.968678 4.39837 2.427384 -1.1876444 2.2791553 -1.5376312 -0.8442416 3.956394 -2.3439343 1.1663959 1.3433678 0.5275547 -3.5647206 -0.60988796 0.28827336 1.7769227 1.11325 3.3367357 1.9855239 3.7795835 -2.3392847 -0.76359916 -0.89489454 0.32911804 2.3007288 5.1584005 0.10815873 -0.026600454 0.5042962 -1.1579778 -1.4057562 -4.516978 0.5576719 -0.24223116 2.1797273 5.5019164 -1.0150211 -0.09968119 1.3535459 3.0817788 -0.22120303 6.7076254 -1.1691505 4.2959356 -4.13014 -1.991235 -5.5027328 -0.4552179 0.20419066 2.6575234 2.1448677	Leu-Ser is a dipeptide formed from L-leucine and L-serine residues. It has a role as a metabolite. It derives from a L-leucine and a L-serine.
453369	0.52280414 1.8406166 -1.5529964 1.7686967 0.0058725476 0.04273434 -0.80036855 -0.70887583 -0.8886011 -0.333694 1.3489969 -2.688386 0.18614617 0.85797405 -0.31497264 0.40839675 -0.1880785 0.6446986 -1.7917646 1.1286618 -0.59809005 0.57430935 -1.5782061 0.42422742 -1.2890495 1.8955064 -2.1538525 0.09008608 0.6482828 -0.8268225 0.2859648 0.08775096 1.671338 2.7165883 2.6742482 -1.6496751 -1.3238722 0.09278852 1.8175135 -0.85800934 -0.92113894 -1.1047183 -1.2571284 0.39939898 -1.8548461 0.7191576 -0.38111788 -0.22515887 -2.354892 -0.14863697 -0.066189244 -1.232633 -0.8892273 0.6840833 0.6820599 0.70857674 0.24721625 0.8563889 -0.9670595 -1.0289506 0.32062063 -0.036130473 1.7698717 2.606481 -0.7584245 0.5828731 -0.22293125 1.9285719 -0.7732889 -0.21386795 -0.068286285 0.02935674 -1.9189556 -0.23717208 0.6338888 0.06432441 0.6451569 0.48756373 1.0016648 1.275047 -1.4550806 -0.4411642 -1.263186 3.409489 -0.6876937 -1.0506718 1.1572955 -0.31465644 1.8498797 -0.5031132 0.1807418 -1.3665216 -0.7248138 -0.31185886 -1.8760307 0.66504097 1.6081307 -2.6710236 0.39364576 1.0072759 2.399199 0.47149658 -1.4966087 0.33772495 0.63655674 -0.038979053 1.6507303 0.98246455 -1.064728 2.20721 -0.55761504 1.4713017 0.33270687 -0.7401369 0.9607303 -0.34295395 -0.3429125 -0.43920293 1.4473199 1.296097 -0.7913438 -0.26577282 -2.0357733 0.6788562 -0.115917996 0.008592337 2.4209738 0.9184115 -0.5833851 1.447555 -0.26293296 -1.2138815 -0.7585383 0.42612547 2.1293843 -1.7532327 1.071632 0.037825912 0.6224524 -0.31336847 0.8364428 0.4340408 1.7855525 0.6600975 -0.9413738 0.5848682 -2.2706351 2.5583444 -0.7626136 -0.13323139 -0.7061355 0.6469115 0.6214292 0.13432756 -0.81111705 0.6756779 2.0597687 0.96062416 -0.46597257 -0.089046724 0.7871623 -0.21190786 -1.8702252 0.61671907 0.6008453 -1.587615 1.8463215 0.6852053 1.002644 -0.5607496 -0.8608109 -0.9930325 0.11701441 -0.6321219 0.84895927 0.24754903 0.52842426 -1.1539303 -0.9941533 -0.4184904 -1.2941508 -0.11097056 -0.005258751 -1.737931 2.0334783 1.1442395 -0.034495566 -0.509475 1.7329117 -0.5135625 2.6501658 1.4386997 0.011157316 -0.69590485 -0.055528153 0.6956271 0.51684344 -0.78748304 0.8706341 -0.8203136 0.667783 0.17821366 0.922312 0.6597285 1.1537309 -0.6360063 0.45230415 -0.37418282 0.26316634 0.7035702 -1.2288687 1.9580169 1.7218347 -0.0029832423 2.3552618 0.998138 -0.5391931 0.34603536 0.058914647 1.6233333 1.1807988 -2.3961153 0.52981156 -0.07170327 -1.9760884 -0.9319917 -1.1197001 -3.397574 0.8209137 1.1156305 -1.0136318 1.1686816 -0.18684484 -0.29423562 1.9010735 2.775774 0.34750932 0.6704691 0.1865222 -0.16621017 0.06916659 -1.7478272 -0.99640214 1.2953975 -2.120769 -1.2896307 1.5603019 0.029939016 -0.68424064 -0.2007548 0.6896405 -0.41183728 0.9833756 2.744028 0.44696927 1.3981272 0.63883543 -1.744971 0.7528068 -1.3728697 -0.29592 -0.04691202 -0.85513556 0.6675064 1.4335699 -0.9332535 1.7056918 -0.13910058 1.5642492 -0.035743855 -0.57995176 1.1683435 0.81866765 0.03546261 1.2780337 -0.45519456 0.33132342 1.2109709 -0.32526284 -0.22184367 1.6616957 -2.2595809 -0.3117537 -0.20712864 0.35480073 0.11889495 -1.1318957 0.92602557 -2.042682 -0.9658215 1.339768 -0.9364463 0.07895353 -0.8102772 1.0501812 -0.38474426 0.13991667 0.45235348 0.5356243 -1.3013047	Hexaamminecobalt(3+) is a cobalt coordination entity consisting of six amino groups bound to a central cobalt atom. It is a cobalt coordination entity and a trivalent inorganic cation.
24814	-0.16486895 0.85505784 -1.5788071 0.6752044 -2.2385538 1.8256419 0.4865204 -0.7221348 -0.6944275 -1.0482957 1.7954855 0.20883739 0.94435716 -1.1299227 0.8628983 -0.09488329 -0.19516988 -1.0696635 -2.4006972 2.1498747 -1.9273291 -0.4664508 -0.08217318 -0.26585397 -1.8566079 0.21620119 -1.4716022 0.8978704 1.7490375 -2.1464555 -1.8734472 -0.72114074 2.0140336 2.0392535 1.0581498 0.334691 1.1127491 -0.65090036 2.5246413 -0.5822505 -1.3600967 -1.3105481 1.2208529 -1.4417292 -0.7666087 -0.3730179 1.6748297 -2.24343 -1.3271774 -0.49960467 0.9737648 0.19410223 1.0232412 0.54274714 1.7842349 2.61218 -1.5835122 -1.287065 -0.6696541 0.44108042 0.12745957 0.7710533 0.29855415 1.7201402 -1.57629 1.6673032 0.97517234 0.36433184 -0.21451122 0.08841059 -0.21915385 2.7781904 -0.23986822 -1.0993477 -0.6726036 0.9051631 0.37184304 1.300144 0.48075184 1.2522539 0.008896366 -0.34816062 0.9009859 0.74685496 0.19414097 -1.3582971 -0.26141614 -0.7355856 1.9972117 -0.21166268 0.50712913 -1.5584518 0.39636013 0.29600152 -0.3712007 1.4051266 0.21579768 -0.41342297 -1.4092461 -0.04717265 1.9596041 -0.24553618 -0.634626 -0.81076837 0.69395506 -0.17411709 0.8847711 0.62172574 -0.716035 1.2737571 0.16527307 -0.17696965 -0.17667077 -0.5034953 -1.6439229 1.120779 0.049608603 0.073956564 -0.25012296 -0.08882436 -1.1255593 -1.6239632 -0.59604084 0.30601627 -1.138668 -0.34183338 -0.3853299 0.48346555 0.5529024 -0.09163672 1.3334213 -2.2628744 -2.2823153 1.7584739 1.0915947 0.3179291 1.120409 -0.8225544 1.3288851 -0.5957161 1.2616115 1.9608711 0.12696469 -0.13521329 1.3173541 -1.5614194 -2.0629506 1.6846201 0.3979374 -0.52907676 0.2586094 -0.47350997 0.02515575 0.15085179 0.079545364 0.9816127 1.7359949 -0.09879072 -2.4241526 -0.8314926 0.56254536 -0.51794136 -0.9178503 1.6861858 -0.48546302 -2.5231771 3.2891011 1.3027126 -1.351029 1.0422732 -1.325833 -0.5398289 0.2896289 -0.037424937 1.3078351 -1.256062 0.25395685 -1.712349 -0.01746057 -0.36435556 0.3799236 0.63172746 -0.48759875 -0.48791733 -0.31593782 1.7430581 -2.359275 1.5956507 -0.37635413 -0.21065779 1.6001319 1.8440701 0.51206964 -0.5786125 0.5221107 0.02171133 1.771814 -1.0648402 0.588803 -0.09413602 1.1199245 -1.0897162 2.1734977 0.34231436 0.49861097 -0.38615495 -1.1331434 -1.017602 -0.914701 -0.007940173 -0.9798104 1.5387278 1.8541656 -0.2565925 2.8221455 -0.15625069 -1.3972698 1.2109112 -0.060188696 2.9276893 2.8510876 -2.540293 0.297602 -0.44753903 -0.6717502 0.28479213 -0.2769716 -2.9271035 1.2138638 0.26184195 2.2359395 1.584233 1.1543514 0.9109661 0.61327034 -0.1346399 -0.07896504 1.3909893 -0.22073726 1.710119 -0.16586024 -2.946854 -0.4377284 1.8811463 -2.629701 -0.8567917 1.7700077 -0.44555384 -3.0381434 -1.7498518 -0.35913053 -0.11934773 2.6528847 0.35224953 -0.034195326 0.2937003 0.17445505 0.6373969 -0.05103305 -0.84978867 -0.7598057 1.4814599 -0.65560895 0.7313635 -0.67625296 -1.630585 0.06724572 -0.8779324 1.426948 0.13209364 -1.3257419 -0.4555914 0.2590413 1.1669279 1.6053782 -2.7356012 0.55116796 1.3830864 -0.35628247 -1.4545648 -0.8502037 -1.1269991 -1.0944132 1.1340946 1.2133579 -0.18501014 -1.0483872 0.5599609 -0.50752914 0.03134294 0.34033823 0.25355893 -0.6861947 -1.5170223 2.4333863 1.6401608 0.6433931 1.5955281 -0.5064685 -0.7369709	Antimony trichloride is an inorganic chloride salt with formula SbCl3. It is used as a reagent for detecting vitamin A and related carotenoids, reacting with the carotenoid to form a blue complex that can be measured by colorimetry (the Carr-Price test). Solutions of antimony trichloride were formerly used for dissolving and removing horn stubs from calves and goats. It has a role as a Lewis acid, an apoptosis inducer and a colorimetric reagent. It is an antimony molecular entity and an inorganic chloride. It derives from a hydride of a stibane.
24970867	1.8074458 5.617745 -4.0623527 -1.3751649 -5.8143797 -4.7303557 -7.773346 0.67162025 1.5781679 5.565216 8.333618 -8.10872 -0.42874533 12.380195 4.209696 -1.9293842 9.152614 2.3166828 -10.057796 2.5717664 -2.7258074 -9.335428 -5.991864 0.34807026 -2.5254576 0.5094871 -2.5590065 10.697729 -1.5875195 -8.402538 0.44323194 -0.84504676 0.96328205 5.079834 6.0118103 2.5234427 -2.6324863 3.7121568 -1.2925472 -1.8948246 -3.0426974 2.8160398 9.776373 -8.724157 0.8613209 -2.9423056 3.2121344 -2.7709599 -2.5770233 3.037383 7.280504 -4.652254 3.9479442 3.8358028 -2.2555213 7.2989783 -4.10909 0.9118462 -2.5701897 -0.3759609 4.5435987 -3.0621147 -6.116765 7.21321 -3.3331132 -1.2401379 3.6237428 6.6480427 -1.383202 1.3738136 -1.233578 -0.061581083 -3.4517689 -1.4209845 3.649992 -3.567924 -2.1102104 12.468606 7.4369326 10.129349 -0.49528664 -3.7122204 1.2224171 7.384306 1.594161 -3.8684735 1.8797009 -5.046884 12.130845 -6.140994 2.1071591 -2.6046128 -4.4374175 -0.5671978 -1.3170489 5.449357 -0.63828087 1.6296804 -7.03927 -1.1351343 -3.3135288 -10.116687 -8.009452 -0.53358656 8.08091 2.1675277 -1.9009928 -8.848304 -3.1815848 5.6064205 -5.766572 0.09982301 -0.0411551 -1.9674882 9.413034 -2.0231352 0.573902 -2.9968438 4.578876 7.9405003 2.3449392 0.60084057 -6.301083 -1.3699267 10.0041 -8.880811 8.864438 4.2145233 -1.4272146 5.089326 2.77835 1.8918928 -9.691022 0.7506873 12.295366 6.473784 1.6861424 0.7062938 5.247034 9.959926 -3.3843374 -1.6233672 -1.301435 4.1304345 2.8310585 -5.337671 -7.742581 0.9408115 -2.7464008 -2.3138483 2.2800012 -3.5342417 -11.705243 2.4712982 0.59210396 -1.3758216 4.974286 2.034703 1.5283798 -5.46008 -0.028663352 2.3438597 -6.709207 -3.1953464 -0.04640314 -2.5148087 10.677305 2.7027383 -6.626191 -4.6221914 0.24969584 3.9021275 3.340281 -2.4605107 -0.99206614 -2.8980713 0.6081161 2.2492785 -2.2112255 5.1193986 -1.0680771 1.6230528 -10.738014 -3.4233727 3.7261689 -0.84346586 -9.045265 7.9549932 -0.79578847 -0.23244154 6.3863144 1.881258 3.1359243 -2.6591992 -1.1330806 -1.9300697 8.240511 -2.3768225 0.3156622 1.0617446 1.6391842 -4.9647007 1.1189817 5.6468563 2.7420259 6.034008 3.9612346 -4.429791 4.1210814 2.6154165 0.28883684 5.760772 -0.30741602 -2.8533473 5.616282 -1.2380503 0.15659192 0.37853062 -0.25222534 1.3553853 4.5818663 -8.952634 -4.4778347 -2.1618783 -3.3135848 -5.3715315 4.497459 -3.1230185 3.7637522 -1.7605548 0.7620006 6.4494324 6.559603 -4.9476748 -0.042283237 1.7216794 0.7451762 -0.77180064 -1.16311 -8.993594 -3.9543335 -6.150432 -10.4562645 2.6751266 -4.9920063 -5.476929 3.7783477 3.1634421 -5.6621914 -4.6588078 4.9383435 3.688707 1.442896 0.35914046 -1.4571797 2.6272109 4.529146 -2.4303565 3.1820712 -5.343853 -4.931171 -3.0963683 -7.019023 5.1494174 -6.621594 -3.6811235 2.162248 -1.4464426 2.4532087 0.72526413 3.3292472 -2.0952597 -3.223726 12.120754 9.842874 -1.8052747 1.7937946 5.630901 -1.9442273 -4.742988 -11.689024 -7.591848 -3.395806 7.5140276 3.9151978 -5.4098983 -6.5638103 1.2994107 9.322879 3.7608488 1.1492385 0.8716269 11.559364 0.93109894 -1.3959253 -8.126868 4.636865 -2.291389 0.45179754 8.70759	Alisiaquinone A is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of 1,4-naphthoquinone. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is an organic heteropentacyclic compound, a cyclic hemiketal and a member of p-quinones. It derives from a 1,4-naphthoquinone.
688509	-2.6694639 3.133771 -1.7251073 -4.5298924 0.07247098 -7.4684186 -5.254244 1.8050861 -4.113746 1.1809068 5.536412 -7.646229 0.88831365 5.268993 2.52705 -2.3122594 0.92971045 -1.1397933 -9.459421 4.6848364 -5.7918916 -2.6296146 0.5140059 -5.5334196 -0.34948805 -0.5014812 -0.38717607 6.5537944 -2.9046457 -4.9968185 0.80961394 -2.7826302 1.3960377 4.001843 0.96337533 4.2452836 0.40074328 2.7504656 -0.37022611 2.2077863 -1.6983399 1.9593775 -0.85410255 -4.640819 -2.984557 -3.3409033 5.410023 -2.789861 -0.15218364 4.458921 6.214427 -0.20769377 2.2771933 3.1066542 -0.82676476 -0.79308695 -0.35447833 -2.416903 -4.3170614 -2.5869524 -1.860175 -2.231734 1.8608022 4.4329524 -2.614491 1.6522678 2.2703571 1.9457334 -1.652298 1.9094261 0.45507386 4.1802425 -4.729882 0.4956836 -3.557112 -0.50332344 -4.525793 5.055492 4.9352136 8.673021 -1.6331865 -1.9704344 -1.3333716 2.3802428 1.3612303 -2.464532 -0.19479293 -1.7072512 8.345562 -1.6183752 -3.1325083 -4.3187118 -1.2677709 1.89602 1.5411712 3.3609257 0.40157396 0.90961516 -5.5306625 1.7618756 -0.9032572 -2.6320589 -3.3547509 -2.121809 1.2384691 -0.6193931 -0.34036106 -4.835026 0.5284065 2.0642238 -4.0051866 -4.9868712 -6.122091 -0.65104604 4.326009 -2.3329906 3.4560366 2.6652248 1.0710751 5.772836 2.3062358 -1.0356293 -3.9837928 0.56812894 6.612764 -7.46632 6.2312126 7.224978 -1.2228525 0.22091937 7.847151 -0.054567 -7.2625365 2.4613738 5.918483 1.388949 -3.8149588 -3.1651871 3.7858071 3.9272766 -3.311196 -1.7251953 -1.6155907 3.2424755 8.683411 -8.21543 -2.3769903 1.6991634 -5.9000726 1.0222627 6.5417757 -4.3491745 -10.719637 4.1687365 -1.006242 0.04682699 2.840508 0.83673704 2.1768997 -6.917875 -2.959284 -0.8437185 -3.766643 -4.3188233 5.334253 -4.0798564 8.709175 4.246759 -2.8202991 -3.4446666 -1.7884978 1.5999743 3.8819394 -0.34173176 2.58578 -4.406311 6.047117 3.470062 -8.575264 -5.3085957 7.347738 -0.42697096 -4.4149046 -0.22216584 5.318655 1.2944928 -6.3061037 3.1408672 -0.30460295 3.748998 5.9649076 -0.28809997 0.7418708 -3.9689312 -3.4831235 -1.6815588 3.1292157 0.5795133 0.11311427 -1.6783875 0.8934791 -6.572548 2.1186597 2.7407238 -0.3939065 0.80276746 1.7514553 -0.91273767 5.6566334 2.9225183 -0.23503557 4.271686 -0.44617528 0.77853847 3.315893 2.1079957 -3.2165504 3.296006 0.28662217 -1.05062 2.1723273 -4.795334 -5.7975235 -1.6009984 -8.152606 0.99574965 3.5120528 -0.9306368 -2.198581 0.07518577 1.4600277 9.017953 -1.1102684 -4.225877 0.12296109 0.82418096 -0.44449964 0.052318715 1.064194 -1.9402391 0.36457428 -1.2028546 -0.69706357 -1.0801873 0.46935156 -1.3039935 1.7637105 -0.89612293 -4.79822 1.9270723 2.5474904 5.2036614 3.8095055 0.20462152 -4.87103 0.12132476 3.7921777 -2.7001216 1.848378 -3.299818 -0.6327404 -3.615924 -4.3499856 3.7254639 -2.8425708 0.9651716 -0.7483698 2.4178581 2.0645282 2.4400165 1.3923557 -3.8442724 1.1467128 6.6406946 9.136106 -4.2299876 3.0830564 5.65369 1.2909245 -1.4453604 -8.731825 -4.9583707 -4.587013 6.75614 6.365979 -2.024646 3.5237193 0.17280729 4.701412 -1.445051 4.768164 1.2182127 6.387577 -4.7529583 0.29257905 -5.355387 -0.02814681 0.7121849 0.7513728 4.4427476	L-leucine 4-methoxy-2-naphthylamide is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of L-leucine with the amino group of 4-methoxy-2-naphthylamine. It has a role as a chromogenic compound. It is an amino acid amide, a L-leucine derivative, an aromatic amide, a member of naphthalenes and an aromatic ether.
15604010	2.037515 5.327903 -0.04587695 -4.337297 2.0416842 -2.1444871 -5.894044 5.5127645 -1.7594298 4.1013856 5.1661205 -8.622213 1.887898 4.690352 1.1815178 -3.7192554 0.68246514 1.960172 -9.33245 0.8222594 -4.8806534 -1.6662239 -2.7081845 -7.6170673 -3.3589058 2.9179068 -1.0194724 5.618695 -3.0651617 -4.883836 1.4858118 0.117890626 0.7599267 5.2156296 4.518123 2.7500591 -0.02309239 6.879234 1.6976228 -0.25745308 -1.9748387 -3.7921643 -1.0372021 -3.2176633 -5.994603 -0.14828575 2.0709147 -1.2126709 1.3595951 3.479968 4.2487473 0.86735016 3.6166272 4.872933 1.4176741 -2.7009413 0.22215077 -4.5521264 -2.7632601 -3.4152498 -1.4487578 -5.714791 1.5749813 7.7135715 2.0569158 -0.4056713 -1.4467102 0.122562736 0.02361451 2.5587583 -0.939778 -2.694643 -5.372323 0.26516733 -1.8622866 1.2964759 -1.5707744 5.8536634 4.227551 3.6282172 -1.3674887 -1.9915137 2.6075606 4.833969 -0.948799 1.2088258 3.287882 0.80969715 7.4739084 -5.4834714 -1.0295664 0.29418224 2.8669627 -2.8087938 0.2830345 1.1613684 1.3525941 -0.22323409 1.7458771 3.2910504 2.1352525 0.020043343 -4.2866263 0.74214494 -2.2837539 2.5083394 4.452015 0.7408553 0.38252398 5.4614663 -3.2018094 2.0788193 -5.856882 -4.297822 4.775378 -2.2196202 2.0751398 2.9597154 5.6774087 7.4677787 7.741383 -0.5866185 -8.020357 -0.36611742 5.3212876 -6.9432874 8.960501 4.804529 1.645861 5.1045403 7.864692 -2.3928351 -6.8719497 4.0671983 9.104965 0.7573861 2.052967 0.18862176 9.024587 4.0187416 -3.399764 0.2034588 0.15729332 4.0036273 6.519104 -8.375922 -4.417671 7.268129 -8.527627 2.521642 5.152399 -0.77279484 -9.390732 0.9393199 -4.863355 0.20793293 5.2642508 6.4104524 7.1596966 -4.311862 -2.7906258 0.3979873 -6.3559227 -4.695939 4.5866976 -3.4921467 7.9407063 5.3449492 -1.3845837 3.2658446 1.7009193 1.1707373 4.0240126 -0.6309029 0.7132713 -1.0875453 5.482445 0.18692386 -3.597326 -4.150663 2.256749 -0.5071608 -1.048327 -2.457547 7.784439 0.3552795 -2.63753 2.3920143 2.0164838 2.2116344 6.9912043 5.1017885 -3.777107 -1.2129143 -1.0502981 -0.71247315 -3.0879037 -0.17816234 2.5081716 -0.59484947 1.0189767 -3.945905 2.3358579 2.7878804 -0.83295894 -0.23783647 0.47214416 -1.9312829 4.7276874 2.191838 -2.9169495 4.8084645 6.7579446 1.7697818 2.1267297 3.3122797 -1.1463048 3.0082235 1.3365147 -1.5744878 -0.3080354 -7.6858563 -5.3631306 1.8863516 -11.437342 0.05639118 1.1075374 -5.7571177 0.065315366 -1.2682395 -0.7173595 4.4181185 -1.1115369 -4.753295 0.51033336 2.8412328 5.975415 0.27984235 1.5201794 1.6355586 1.1317867 -5.4247694 -0.8699577 0.050073043 1.163149 0.72380626 4.315017 -0.47421438 -1.8907399 1.855845 4.0712094 1.0903612 3.5997105 1.1069994 -0.91180557 -0.13945375 3.1647565 -7.139976 -2.6419237 -6.2877297 0.14944214 -2.610997 -4.1890535 1.6621033 0.14073688 0.75191617 -1.2805572 -1.5460126 3.829463 2.1826782 -1.0764813 -0.63867426 2.8950849 3.3670986 6.118879 -0.80707836 0.7161688 -0.5150201 2.394959 -2.124446 -2.241257 -3.3115268 -1.9260398 1.1833011 4.749675 -0.6669111 2.770847 -1.9111809 2.1963751 -1.056102 4.649207 1.7822301 4.5811095 -2.399283 2.4773035 -5.3386297 2.4984984 1.9090438 -0.14893793 1.8521924	Ametoctradin is a member of the class of triazolopyrimidines that is [1,2,4]triazolo[1,5-a]pyrimidin-7-amine carrying additional ethyl and octyl substituents at positions 5 and 6 respectively. A fungicide for the control of late blight and downey mildew on potatoes and other crops including vines. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of triazolopyrimidines and an aromatic amine.
46173282	0.47652698 0.8536595 1.0668604 -0.30933306 0.99473816 -1.0553797 -2.0642183 0.10186708 -2.007537 3.1373322 1.8156792 -2.419547 1.7967039 0.005704373 0.44809312 -1.5942539 0.2689006 0.12809503 -4.4914083 1.2250017 -1.5260929 0.01786767 -2.1350777 -5.286028 -1.6342013 3.5042546 -0.81522673 4.1198397 -2.6384616 -3.6842668 -1.2782075 -1.5081886 -0.3927538 3.7698698 3.3928144 0.22618037 -3.9056554 5.2152877 0.97961676 1.9605057 -0.1525637 -3.4040923 0.59230435 1.6714442 -3.3581057 -0.99514544 0.5553442 -0.22948393 -1.3147153 0.550698 3.102872 -0.55384564 2.5335476 2.8878756 2.0124042 -2.3503907 0.8248713 -0.076724485 -0.20421137 -1.5786389 -1.6227775 -3.9547772 0.18075606 5.507099 1.1378076 0.10560116 -0.8341852 -0.10576604 -0.9336055 -0.55211663 0.17349936 0.33542645 -2.3065317 0.9403885 -1.5860938 -0.21989661 -1.2683496 0.12847263 0.24066648 0.46332252 -2.259822 0.48655325 -0.9336088 4.510752 -0.47569618 -1.3815047 0.17863765 0.7351957 2.921823 -0.9021209 -0.025959104 2.2178016 1.0953233 0.1251461 -0.56675696 -1.1135284 0.4240016 -1.7850655 1.8280394 3.1179662 1.7311913 2.857205 -0.05889675 1.2495835 -2.701347 1.5422674 1.9960862 0.6063862 0.53355056 4.2903223 -1.6422458 1.8271748 -2.7327447 -1.3737469 -0.1643815 -0.22693208 -0.5909852 0.12403123 2.5314014 2.8296666 2.7388484 1.1167338 -1.319892 -0.3947226 1.4173505 -4.1655455 3.5219896 2.2471468 0.5746545 2.0735822 2.9704704 -3.0234308 -0.7156733 1.8404672 0.34557697 -0.9848871 1.1500478 0.5763401 3.5077813 0.55125934 -1.5581697 1.216982 2.1070545 2.4301047 4.667189 -2.5683548 -2.4027565 4.5347624 -2.8291261 0.5608126 -0.10227054 -0.3684213 -1.1891112 1.0217117 -1.1796972 0.7330488 -0.96604013 3.5018613 3.6808534 0.065500796 -3.4676192 1.3903401 -1.0588026 -1.7038974 2.3340538 -0.61141825 1.7627429 4.167883 -1.5183073 1.9806794 -0.24747828 2.1495962 -0.59848654 -0.38150433 0.8167111 -1.2813468 5.180916 1.1925617 -3.505685 -4.6983585 0.7940572 0.62867105 -0.22464055 -1.0271584 2.3653986 2.1679204 -3.1178272 -1.140952 2.6602745 3.2082155 3.0729246 3.9101145 -1.8035634 -1.0116954 -1.5268575 0.76430196 -0.21602632 1.5150919 3.831105 -0.63515717 -1.7551618 -1.4033483 1.5090616 1.6704211 -0.13007186 -2.449277 0.11712697 -0.54095924 1.133383 -0.5268494 -3.073515 1.4167771 1.8683288 -2.5832052 2.4090466 0.84755397 -2.8881488 0.9975666 2.9137623 -0.17615663 -0.3337618 0.83563685 -0.6980614 1.0815481 -6.762962 0.6498977 -0.8727801 -1.5417268 -1.5665736 2.804634 0.25444806 2.4105191 -1.7949398 -1.2348816 0.3020831 0.71225405 2.5159066 0.40293807 -0.6243014 0.28973138 1.7729822 -1.7864273 1.9284798 -1.3870003 -0.4047642 0.101946324 3.168551 -1.9791651 -2.421877 2.0701876 1.2586857 -0.39053836 1.0943396 1.5649189 0.60736275 -0.4422427 3.0257084 -4.864729 -1.8970467 -2.0103576 1.4244756 -1.1573851 -2.8160172 -3.5783792 1.5975221 -0.4079871 2.377333 -1.101532 4.3329844 -0.4955082 -1.5469253 -1.5226622 2.4712732 4.568759 2.339901 1.2888656 0.3043914 0.29778507 1.4811996 -3.1911235 -1.7966545 -2.8989668 -3.34994 0.18826798 3.4694605 1.5109066 0.18754798 0.24497665 1.8997686 2.3880334 4.9044876 2.0820835 2.2887232 -0.7009967 2.0063496 -2.2566912 0.94571537 1.1635902 2.4265256 0.5146746	6-(methylthio)hexanonitrile oxide is a nitrile oxide that is pentane in which two of the terminal methyl hydrogens at positions 1 and 5 have been replaced by oxidonitrile and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite. It is a nitrile oxide and a methyl sulfide. It derives from a hydride of a pentane.
9868491	1.4653786 9.663206 -0.34665722 -4.134068 -2.4682207 -8.674601 -8.361917 1.00935 -4.791336 7.314823 8.981633 -4.183639 -0.119766526 7.8218713 1.8414167 0.53829235 8.388848 0.623292 -16.792484 7.656774 -8.586143 -5.061515 -0.6113448 -9.459971 -8.622682 2.6382158 2.551601 14.324045 -0.3878972 -5.1044273 -1.52141 -2.536033 0.13650838 8.217242 10.99905 5.322768 4.4285216 6.10984 -3.2623196 0.5570209 -5.362322 -1.6421068 1.4888563 -3.6580925 -9.0644865 -2.95562 5.249629 -0.7139114 -1.0383236 5.847905 10.710346 2.5456002 8.193624 1.0236043 2.8626244 -0.8932159 -0.7382451 -1.2978401 -3.8248897 -4.1552057 3.1120908 -5.8046165 -0.022802155 10.627125 0.176553 -0.8237884 3.190329 1.3444318 4.888934 -5.871671 -0.88135505 7.8641376 -7.899558 3.5715349 -1.1558609 -1.7640551 -7.915813 10.443411 6.15513 3.8032541 -0.7566483 -2.290514 1.2723569 4.926418 2.1851163 -4.8705025 3.185134 -1.1002145 13.822048 -5.2311974 -1.2215705 -5.653653 6.3473105 0.4498042 -1.9909588 2.0775514 2.6171575 -0.21505174 -2.350883 0.094296746 4.1607156 -1.4030442 -4.623382 -3.3196187 -0.20803481 5.5416956 -3.1459436 -0.96707296 2.1550531 8.843766 -6.632318 -4.496617 -6.2397914 -2.7736807 2.3635268 -3.0627809 -4.948169 5.9451165 4.1052523 5.494577 8.514425 -1.9245077 -3.7065134 -1.4392524 8.205305 -17.94751 11.422146 12.441896 -4.501932 7.9773655 9.175748 -4.725922 -12.110969 6.3097744 10.581504 2.5045373 1.3086601 -1.3644977 7.691986 6.060971 -3.9521446 1.2804593 1.5996679 7.6533327 13.801304 -15.280048 -5.1073403 9.59032 -9.79296 2.0161235 4.8614607 -4.656148 -12.699468 4.8555994 -1.9407322 0.31405753 6.0717354 8.495771 11.674955 -8.347098 -10.376554 1.5011884 -4.822009 -4.5762367 1.1409423 -1.8035557 13.881093 9.378624 -8.006997 -0.31056896 0.22259092 5.8094497 4.5806274 1.631011 3.4893572 -5.0198517 12.328208 4.493117 -8.077786 -0.8622395 6.30113 2.098983 -8.107061 0.17340675 7.515002 1.8395786 -6.9929066 -0.49254715 2.171074 5.4828663 8.647799 8.575917 2.1811903 -6.965276 0.7147461 2.7123477 7.117557 2.663231 2.1401348 5.6025805 1.9513208 -1.233251 4.3046966 4.4559894 2.9618583 -1.168254 -0.856609 -5.766431 4.2198963 1.9463041 -0.61576307 4.0952063 1.5887883 -3.307932 5.145117 3.221253 -2.7102568 -0.1898117 1.6908932 -3.6173332 2.5784242 -2.4927437 -6.892009 0.21264945 -13.756814 -0.57617617 -3.5410397 1.9704664 -1.0327222 1.7388706 7.8671684 9.344682 1.7758363 -4.0455756 0.41348332 1.1377504 6.0755787 0.30309764 -4.205769 -6.57367 -2.5763884 -1.0298296 -0.27723712 0.7082514 1.5773433 1.5909057 0.54892194 0.15630013 -6.706599 4.124099 6.318509 5.900086 2.7992868 0.51251245 -0.82413435 0.1163433 7.6639185 -7.952998 -5.468745 -2.42165 -1.775473 -2.68273 -5.2862287 -1.2340502 -1.2116989 -1.6935477 3.8101816 -2.3467479 6.0304246 -0.12384421 -1.6441615 -1.9428937 2.7100194 3.0985675 11.829039 5.1748943 0.600877 -0.87195885 2.5051963 -4.680815 -8.978106 -0.90525043 -7.8044 4.5698357 6.700463 0.17335394 -2.2966034 -6.900029 6.9763474 4.7171006 4.3887362 0.6135201 12.326094 -3.860246 3.302146 -10.413518 1.9902016 3.449981 3.0277338 5.164422	Tafluprost is a prostaglandin Falpha that is prostaglandin F2alpha in which the carboxylic acid function has been converted to the corresponding isopropyl ester and the 3-hydroxy-1-octenyl side-chain is substituted by 3,3-difluoro-4-phenoxybut-1-enyl. Used for treatment of elevated intraocular pressure in patients with open-angle glaucoma or ocular hypertension. It has a role as a prostaglandin receptor agonist. It is a prostaglandins Falpha, an organofluorine compound and an isopropyl ester. It derives from a prostaglandin F2alpha.
475319	1.3452508 7.072003 -3.3443556 -5.2975874 -1.0304015 -6.0975986 -4.6420364 2.3316748 -1.1729629 3.5282023 1.8703948 -3.5652895 1.7473794 2.8160334 -1.5800862 -4.852641 3.3508716 1.195138 -6.134774 6.5278993 -1.4053291 -5.6442146 -5.2653346 -6.280509 -2.6107204 -0.0790851 0.9128432 5.14557 -3.7792141 -8.093259 -0.8210244 -3.164061 1.1434457 6.958655 3.0253162 3.2540348 -1.7287897 3.6096122 -1.2782965 4.4377513 -4.3555775 4.885753 4.837689 0.36384284 -4.918346 -2.1445928 4.885709 -4.660113 -3.77645 -2.341706 8.61314 -0.75869495 5.1173143 4.2975225 0.08006481 1.0855687 1.0700303 -3.807534 -3.1761036 -2.9725199 0.703399 -4.9018126 -1.0514965 8.074337 -5.022135 4.049813 0.83156955 2.3414586 -2.7011085 3.8383048 -0.09827429 6.075684 -7.668574 -3.9061568 -4.6505246 -3.6214442 -8.946975 3.2669435 5.4775753 9.478805 -2.074498 -5.872963 -0.0507963 5.2198515 1.0155609 0.06462494 2.1890042 3.9897423 10.745948 -3.387467 -7.419134 -0.21449621 -2.359976 6.951364 -5.5180755 2.952133 3.1500003 -1.5587689 -3.6772478 0.7151326 4.9649987 -7.748135 -6.407639 -2.7448435 2.212634 -2.089713 0.5549096 -7.5863566 -3.3208942 7.3220396 -0.68097097 -2.486775 -9.30552 -2.8917813 6.1934824 -1.9078395 5.35982 1.0250467 0.86610115 5.2881284 3.5702872 -5.5282893 -5.4622135 0.19532664 6.9150767 -10.22 12.574658 4.8408566 3.0181217 5.8690977 7.8372645 0.6446219 -9.405205 8.690978 10.953195 1.0570962 1.2057716 -0.18986154 8.506042 5.887925 -2.5769284 0.9058968 -1.4871143 1.5999081 10.369401 -8.354157 -3.8847802 9.037631 -6.515047 1.4362674 6.1034102 -1.7696259 -7.1313868 0.05060543 -1.0564693 -1.4851961 6.8005834 3.786182 5.768331 -9.3782015 -7.745333 0.2756234 -9.863562 -2.810707 0.34544057 -8.463183 16.727188 5.4169674 -5.835103 -1.0837221 0.0071949773 -0.026631802 10.471509 2.2633955 1.2683074 -4.6237464 6.656741 7.4303412 -4.1168957 -1.154765 4.8211226 0.28659514 -5.2153945 -3.7602286 3.4184215 -2.7592175 -6.544535 6.028864 -1.2409929 0.47801578 13.942505 2.4360154 3.288692 -2.5669613 -4.3080487 -2.0036001 4.2202196 1.6768304 0.86562556 -1.3128353 -2.9453676 -9.193537 1.6919278 6.8097544 0.024362307 0.43223038 4.915367 -0.96335346 5.8962984 5.0895033 3.3546422 2.0947497 3.8686552 2.0212216 4.6573596 4.3749647 -6.533302 -0.10772191 1.7584172 0.20584416 5.2301083 -3.7881837 -4.601864 -0.1400389 -11.5473995 -1.7831402 4.7501726 -1.9904482 -5.1090937 -1.898919 3.638478 5.8439884 -1.9906818 -4.7032504 0.31656128 3.10337 1.348247 -1.716365 -0.37491795 -0.113022365 2.9104447 -4.553249 -4.086713 -1.0038555 0.30181685 -5.436845 4.7522707 2.343732 -2.2658286 -0.041444615 5.9172273 5.514647 -1.5610409 -1.9694226 -3.115074 3.4141526 6.4006786 -4.3839803 2.4561408 -6.8494964 -1.2766913 -6.069174 -6.211958 -0.5271537 -1.2578311 -2.7394736 -1.3495716 5.512949 3.4630144 1.6434036 -1.3874459 1.7813228 5.8430343 10.494472 6.726986 -4.2838116 1.5118557 0.7060536 -5.640527 -2.511457 -6.552889 -3.574041 -4.639696 2.6573122 3.5916748 -2.3233175 4.377198 1.9901458 1.5505567 -2.2374947 8.574497 -1.2361552 7.228591 -0.5461527 2.7474563 -10.390232 2.0628073 2.8414261 3.01925 6.272452	Cefoxitin(1-) is a cephalosporin carboxylic acid anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side-groups, formed by proton loss from the carboxy group of the semisynthetic cephamycin antibiotic cefoxitin. It is a conjugate base of a cefoxitin.
86290046	-5.716298 11.351453 -2.9603217 -15.085693 -2.3293545 -25.841616 -0.23572813 9.447487 -11.284574 11.367858 10.467019 -20.846647 -0.4372596 -3.524657 -1.1907315 -11.565998 2.7782028 -4.2114644 -27.358942 12.923803 -17.922916 -17.245512 -11.875005 -19.583002 -8.869053 11.24483 9.560228 11.847501 -5.587136 -23.112436 -0.2601892 -6.4072905 -0.48245206 21.07508 13.657243 10.464859 -6.7080364 15.991479 2.612796 17.971535 -7.3033576 -1.7238188 -5.8402014 -3.319766 -22.259548 4.9302273 1.2934332 5.0124354 -8.695606 17.005594 16.1313 2.195758 6.47865 12.821659 16.273153 -1.3888372 7.5532346 2.2463894 -4.5698137 -9.621571 -0.587142 -9.8385105 18.356306 14.564095 -16.624884 10.842911 11.807372 5.071309 -1.6505253 0.22421846 4.926544 13.703835 -23.953663 2.6598315 -11.391725 -4.8134756 -12.895514 0.28626275 11.230114 12.591405 -19.722197 -13.299594 -8.900011 16.174438 13.454132 -6.255964 10.389711 14.791182 18.551105 -0.41837913 -2.0681376 1.8272079 -2.9155655 11.788628 -7.1771283 6.183743 5.64789 -4.6117024 -2.7260199 4.8248725 10.315297 0.37633303 -16.633188 -9.224849 3.7777076 -5.7884684 -4.5507464 4.6378546 -2.9753022 21.734976 -17.464209 -6.4141054 -19.481375 -2.5936277 8.57652 -8.511738 3.8746753 16.480225 5.945735 20.08054 11.3871355 -2.0509343 -13.675079 -2.7422132 11.666033 -24.50859 30.229832 26.31428 -2.767156 16.361275 27.308884 0.9630241 -25.157827 23.962791 26.440456 -5.311632 -1.0005289 -2.990343 35.554115 4.177546 -11.080387 -5.149995 7.130212 13.919584 27.461164 -25.589506 -7.2175055 19.106087 -19.721796 0.45625448 8.992006 -4.5137615 -18.300962 9.2904215 -2.641125 -4.744323 24.621908 11.076749 23.85032 -12.39588 -24.86994 -0.065316975 -19.640333 -13.641688 7.6364913 -15.83474 36.062305 17.138298 -15.08844 2.8943405 -0.2585166 13.668604 11.50116 6.0762553 -0.30201763 -12.103514 33.25186 27.162203 -27.65532 -22.416176 11.269372 -4.6460037 -17.61211 7.7509346 13.891133 2.380121 -9.1935 7.4436445 8.089505 7.944338 25.02121 16.833462 7.303258 -6.3172135 -3.664338 5.7096534 12.279883 7.9058914 2.9057233 -0.9279575 -6.527511 -13.473859 6.7269244 12.84619 1.6397336 -7.8857417 13.731981 5.6790867 8.394683 11.475062 6.4957495 9.119029 9.089127 -1.0269352 11.734462 11.523469 -18.336948 4.780911 10.700436 -2.0909588 0.704057 0.10065985 -12.151005 10.133061 -27.429861 -1.5921332 -5.6848617 5.430102 -12.603424 8.264212 3.470839 8.176363 -18.92397 -5.2377925 5.513739 9.21119 8.783217 -2.627009 -6.7806005 -0.8342852 7.1114206 0.82360435 -5.1228843 -5.2825356 4.073554 -8.323801 3.5049684 -3.6762507 -14.409776 7.463503 21.563341 7.467763 -0.361234 16.63117 -6.4581685 2.162072 15.741424 -12.786504 1.455455 -2.578249 3.71149 -15.955411 -3.4684649 -0.35485864 3.8023443 4.658622 12.944796 9.456063 19.144009 -6.014846 -6.857487 0.74419487 7.9506006 10.351017 22.002344 1.7967306 -7.3494935 -2.2175043 -1.8808011 -3.8979034 -15.97185 -1.8521309 -3.3043354 1.959739 18.212042 -3.5398173 3.656729 2.0906868 10.424152 1.8132282 22.160976 -9.214224 18.71815 -10.934168 -3.0608776 -24.561428 5.449086 5.6980667 20.520792 6.5646124	Desferrialbomycin delta2 is a member of the class of desferrialbomycins that is desferrialbomycin epsilon in which the hydrogen attached to the nitrogen at position 4 of the pyrimidone moiety is replaced by a carbamoyl group. The iron(III) complex of desferrialbomycin delta1 is the antibiotic albomycin delta2. It is a member of desferrialbomycins and a member of ureas. It is a conjugate acid of a desferrialbomycin delta2(3-).
16667386	4.018856 1.8585778 -1.370057 -0.40556866 -2.1264641 -0.6361382 -4.6845007 -0.5755654 -0.44552156 5.1115203 2.7843974 -1.6239135 -0.79923046 5.9779925 2.384854 1.1266527 5.3380556 -0.3838744 -2.1323075 2.6766136 -2.5721822 -4.308292 -4.9200373 0.29593724 -2.9657812 1.8252547 -0.36923695 6.0069585 -0.06731764 -3.2083967 1.4006387 0.6127705 -1.1062102 2.5193257 5.8968735 -2.0165176 0.38110727 2.6397102 -2.3856912 -0.512382 -3.3947225 2.1421702 7.9975023 -1.2891246 0.6916567 -1.7192787 0.9098447 -2.0322661 -1.898066 1.9474326 3.9728549 -3.1195304 1.8672851 -1.8942549 0.666125 4.22692 -0.64743793 3.3154943 -1.4111707 0.70823437 4.1103983 -3.1899772 -1.9354601 6.452846 -1.1792394 -0.8167008 -0.7748088 2.7926295 0.3878827 -2.1783626 -2.0646 1.6294492 -3.193736 -1.5473713 2.3469172 -1.8554215 1.1839266 5.0412087 1.7963294 2.4114506 -2.4887192 -0.4263256 1.2283653 4.0603437 1.6481229 -4.1141267 2.47048 -4.2559547 6.91422 -2.266987 1.99252 -0.690354 -1.7755722 1.9046576 -1.6138793 3.1276755 -2.5297604 0.66289407 -3.3190212 -1.2835045 1.2647526 -5.285986 -3.8454452 0.51652765 3.8408134 1.8655846 -2.0135496 -4.6347775 -2.9782896 2.7998645 -1.9920042 1.4451917 0.99201703 -0.16849719 4.761269 -3.5773997 1.0421842 -0.35747126 3.3317447 3.2712312 0.29732418 1.4518121 -1.4483446 -0.49131986 4.7297287 -5.4299817 5.6373134 0.28930372 -1.1771342 4.3537087 1.8111801 2.6414647 -6.3341165 2.3548656 5.394624 2.1670234 1.9127264 1.6695558 3.1187482 3.8399973 -0.84189075 -0.1955081 0.6405676 1.8232653 -0.7029115 -2.0731006 -2.6716492 2.8035843 -1.9615757 0.86316776 -2.6505148 -1.0293956 -3.4029665 1.5186645 1.5001467 -1.4822795 2.0959823 1.987402 2.573153 -2.277042 -1.9108115 0.4268173 -3.52521 -1.2678069 -3.7870622 -0.57507735 3.5109618 1.73466 -2.9187691 -1.9519039 -0.36162654 2.4407296 0.2244397 1.0611461 -1.3061655 -1.0664158 -2.6303306 2.7895844 -1.0214434 1.7146963 -1.3646351 2.2575352 -3.1163464 -0.4079196 2.874996 -2.320335 -2.8792782 1.2454202 -0.7524421 1.0860304 4.188809 1.9849432 1.3726865 -2.0918002 0.7505495 0.14706054 2.916912 -1.2285149 1.10893 2.8165846 2.9629753 -0.2560147 2.5453548 4.172934 2.0643544 1.9229228 2.363476 -0.74263716 0.7146139 3.2290044 0.86863285 -0.89876324 -1.2219841 -1.9568323 1.0725623 0.62139326 -0.0048603714 -2.2606883 -0.59888774 -0.88356227 3.228646 -2.8443918 -1.5333328 -1.9148556 -0.06916414 -4.351615 -2.2966723 -0.47357726 0.09356139 2.3765388 -0.61388767 -0.44085646 2.9371574 -1.8812286 1.1089649 2.1896598 1.0142514 -0.004080903 -1.1016963 -4.769355 -2.7407901 -1.4696336 -3.256883 1.167827 -4.1156435 -1.2098719 -0.07002437 2.3571491 -2.8109381 -4.114903 1.464865 1.4857706 0.7772801 2.2701077 1.4603633 3.953348 3.080886 -2.7542536 0.72195613 -0.7313291 -5.75339 2.5110364 -4.592539 -1.2393166 -4.0307384 -2.5577114 0.53152514 -1.9810382 2.569791 1.0576872 0.19660659 -0.6847942 -2.3762367 2.8225756 2.184623 -3.35168 -1.3891047 0.18082906 -2.3753948 -2.430323 -4.8862324 -1.6911261 -1.2794662 0.97764695 -0.28977704 -3.588354 -4.79942 -0.7822102 2.3341794 2.4307766 -0.37462223 -0.74321836 5.0616384 1.336438 -2.495413 -6.074352 1.1035938 -2.3915527 -1.4424897 3.1247945	(1S,4aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene is an ortho-fused bicyclic hydrocarbon with a structure consisting of decalin hydrogenated across C(7)-C(8) and with methyl groups at C(1) and C(4a) which both have S configuration. It is an ortho-fused bicyclic hydrocarbon and a member of octahydronaphthalenes.
71245	-0.38340405 6.814981 0.33481655 -5.1168923 1.9297975 -6.0593424 -8.801782 4.240748 -6.9958224 4.0143566 9.001133 -5.7865934 2.8660386 8.822801 4.4790573 -2.957115 4.6456213 1.5349735 -11.818895 4.892381 -7.759923 -0.91167086 0.84584284 -11.323708 -2.6959186 -2.018356 -1.0953109 11.872128 -6.038631 -4.3067217 -0.7885892 0.04475078 3.735169 4.885635 -1.2854097 6.094507 5.6012125 3.7149525 -1.7207766 0.31311366 -4.615112 4.057514 2.623149 -7.568487 -3.1928442 -6.1895742 10.904408 -5.6654534 -0.69083637 3.8142319 10.27274 1.7041757 5.445219 2.0647964 -1.8390772 -0.4972533 -3.2585692 -7.3038697 -6.8527856 -0.99841666 -0.74239606 -2.1531782 -1.4428711 5.571333 2.2901723 1.8037028 -0.5396801 -3.3179336 1.2555306 4.729197 -1.4591169 4.2706985 -3.7787516 5.928557 -2.866813 -0.19888236 -5.8156037 8.148641 6.3348427 6.45208 3.131594 -2.218811 3.0433977 -1.0093346 -2.632718 -2.4675658 3.8017287 -1.5774047 13.089665 -2.2662551 -2.2145817 -9.401753 1.2490202 2.1694906 3.0599642 1.542074 2.5253031 0.74117255 -4.609225 2.4434736 -2.5270715 -1.698689 -3.8382561 -2.6819577 1.9745871 3.212732 0.9346632 -6.1407967 2.564373 7.173047 -4.550304 -7.6509714 -9.259066 -3.5031352 4.8517556 -2.9714036 3.5015182 1.0904187 0.8246721 5.2122393 2.484256 -2.310744 -6.1211276 -2.4454634 10.1580305 -11.757289 6.6444545 8.769379 2.6615202 3.3142605 8.223665 -1.7398117 -8.261482 3.8957338 5.842112 5.9718127 -4.393977 -3.5587826 1.3724062 3.9579928 -5.772901 0.34092975 0.56669277 4.6826863 15.317997 -13.217984 -1.3130349 3.0373752 -8.6871395 4.716027 12.00639 -7.2634263 -13.671391 3.3785005 -3.108246 1.9720571 2.6378422 2.9311554 5.1240697 -9.037517 -1.6250993 -0.8300165 -6.962124 -4.262239 6.849403 -1.6056967 13.44864 6.9387317 -5.679704 -4.634488 2.6535459 0.6051506 6.836268 -1.7286836 5.0587516 -7.951524 8.1325 -0.49233925 -10.203338 -0.5150983 10.234125 -0.007085815 -6.4403043 -1.7833873 5.51582 1.0847882 -8.184492 4.207974 -3.1389358 0.44453228 7.6404333 -2.9321184 -0.35814762 -4.025281 -3.6576734 -2.7339303 2.0396647 -0.8276108 -0.8652503 0.55382943 -0.95993805 -11.505597 1.5608906 2.8924212 -0.48248035 1.4087731 -2.0933752 -2.305195 7.1303496 3.9071913 -2.9601278 8.150743 2.7364497 1.948612 5.6663413 3.8144162 -5.8780713 5.7740045 2.2355514 -3.0091248 5.31922 -11.323398 -9.840105 -4.229418 -12.572008 0.5396479 8.60185 -1.5253115 1.5795305 -3.7099528 3.061342 13.677792 3.0437305 -5.2760043 -4.050283 0.7898583 -0.5515018 0.36702088 1.5364641 -0.9894339 1.4731433 -3.272481 0.14405258 -1.1977026 -0.66356045 -2.4421823 5.7216268 -1.1577792 -6.505408 4.7986145 -0.083136596 9.543047 8.053853 -3.4308426 -7.940444 -0.567583 3.562747 -7.2797856 0.64165366 -6.2522655 -2.0693374 -0.97058254 -8.2594185 0.6151201 -5.895515 -2.952023 -3.5957649 1.3611504 1.3019062 5.2419577 3.6463628 -4.228153 2.0386627 8.499647 15.612075 -5.169542 1.664729 5.824267 2.0685022 0.11357172 -9.786034 -11.698915 -11.430089 8.246541 6.5586977 -1.2659371 6.172909 -3.823854 7.149076 1.1299618 3.4179919 4.5625534 11.7287035 -3.4045858 4.458952 -6.9145384 0.7842317 3.937239 -0.7837229 5.9287252	Etofenprox is an aromatic ether that is the 3-phenoxybenzyl ether of 2-(4-ethoxyphenyl)-2-methylpropan-1-ol. It has a role as a pyrethroid ether insecticide. It derives from a 2-(4-ethoxyphenyl)-2-methylpropan-1-ol.
92136164	8.546553 19.512798 6.4793506 -8.758288 5.9397655 -24.518064 -4.518757 15.763015 4.6021047 13.192943 17.30655 -15.259799 -1.7530787 7.134904 5.0791993 -11.022788 4.41318 -1.6749675 -30.382353 12.032087 -22.86302 -18.460623 -18.250372 -16.633276 -17.06888 7.112444 4.2582746 17.331762 -8.693953 -15.993544 -0.85482633 -3.0472367 1.0889354 16.369514 19.611828 8.41354 3.1681194 18.263823 -0.9015634 6.110622 -13.547489 -1.0983076 -3.5719614 -8.3601885 -17.411798 1.2359684 8.249954 0.13237412 -3.4872408 8.22574 22.75814 -1.4954765 13.002265 10.528691 18.30612 -5.6815042 3.985941 -2.526763 -9.282605 -11.702744 4.9343452 -12.856879 9.81546 14.297863 -2.566203 0.15720573 8.340305 1.5474575 4.970833 2.184991 -0.3083642 7.3772717 -20.346197 6.573243 -2.6177187 1.8802776 -18.641048 7.3640723 5.791992 6.2931614 -8.797853 -9.938068 -1.9706689 8.451596 2.727478 -3.5635107 12.989884 8.652647 16.957493 -8.258049 -3.795464 -0.36867148 5.0164194 2.9247751 -7.9375324 2.14881 14.712755 -0.94172233 5.4899483 3.5908701 9.3720045 8.672292 -10.3711195 -1.1384085 -3.2225075 -3.3367789 -0.10630372 -2.2644901 6.2379527 22.172098 -18.806074 -5.8567276 -12.217715 -2.2793207 15.418893 -0.2019139 -2.393891 0.75607854 14.7487755 13.090853 19.518652 -2.3373168 -25.001987 -0.6560524 11.204984 -23.151869 29.214783 16.613718 -1.4586561 19.432224 14.343863 -0.14618097 -18.214949 18.73835 23.970991 1.9505732 7.969128 0.32212314 27.289967 14.400681 -1.53428 -6.2635713 3.0902672 16.366491 26.64924 -22.936785 -4.272149 25.648088 -21.142113 2.9585352 13.57972 1.3298557 -23.238878 1.9225209 -4.6971474 3.4743786 17.77752 20.239021 21.962618 -10.244859 -13.47889 2.7847793 -20.186752 -12.05131 8.418033 -12.611908 27.108784 11.905861 -19.273117 -0.9260924 6.685753 13.611688 10.09922 -6.060995 0.42919073 -7.9303317 23.921957 11.7714 -0.38294452 -8.557467 2.1708596 0.03918147 -7.2263 -2.260661 11.93074 0.7945625 -3.1213849 -2.177379 4.112632 1.1214436 14.086207 14.262804 1.7550789 -3.456093 -7.4625 3.4658606 3.1858823 -3.126501 -2.9836133 -1.6506186 -9.401406 -10.513386 11.260438 18.432487 1.7227901 3.7378657 3.7381103 -2.1821024 13.643038 14.284132 2.0047348 1.5531025 -0.6351892 3.6013699 -1.2573125 11.337652 -4.734701 7.063245 13.166731 -0.093067594 -3.122923 -8.2357645 -9.310241 7.4529047 -18.198368 -10.694944 -4.470199 0.21517074 -0.1828627 -1.2017252 -1.0967693 13.562329 -6.300377 -7.183524 3.3562944 2.0524013 18.520142 -5.109051 -1.5383787 -4.5057254 7.201184 0.7067431 -0.27852887 -7.080419 12.818311 -1.261991 3.1189463 -6.175691 -4.1649456 -1.3649747 14.011642 7.508171 5.7946076 -0.08209103 -2.7629716 7.924238 4.7300396 -18.682894 -4.355425 -3.13544 -0.22588664 -7.458725 -3.0585864 -3.4244971 7.952793 -2.9071288 5.4140744 3.8556316 10.571411 -6.3675475 0.59825027 4.638218 14.1598015 -0.31269354 23.019302 3.8703687 0.33438712 -12.782091 0.9700512 2.8598902 2.0073018 -7.270244 -9.066129 1.265014 14.711576 -8.296604 -0.59313375 -7.963317 7.975764 -4.645169 18.369581 1.6553082 15.44951 -8.054567 2.899829 -18.697292 -3.993693 8.806167 5.847117 7.9290986	2-methylhexanoyl-CoA(4-) is a fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 2-methylhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-methylhexanoyl-CoA.
86289070	-2.768014 5.6624 -2.9024386 -5.4794064 1.0113499 -9.811448 -5.572926 4.9078584 -4.623307 1.0934271 5.732286 -10.306111 1.9779634 4.8871474 0.6208026 -2.1347275 -1.2826633 0.81793237 -12.700267 5.998445 -7.5589924 -4.920577 -2.7733274 -7.255684 -0.88431776 1.5349748 -0.8037061 4.870976 -3.6690285 -6.5974517 0.6081163 -2.6377628 4.088685 3.8686557 1.317438 3.534766 1.3583673 3.2010796 0.73699045 3.9535632 -4.645973 1.1709764 0.6089673 -2.2837634 -6.314645 -0.30709872 4.047412 -0.8084622 -2.7654123 3.583255 6.2025666 2.1293488 0.5859565 2.8372102 0.014133275 0.34725374 -1.5110887 -2.9146776 -2.9575229 -2.9361472 -3.536708 -4.4985175 4.4945455 5.4937563 -4.5217824 3.721247 2.2353578 0.74870276 -1.4811487 3.7306721 1.1250825 4.7057858 -3.4006848 -0.3450085 -4.3824005 -0.37350437 -4.179364 4.055169 3.6324987 8.241859 -2.0894337 -3.2838547 1.720468 3.0497496 0.7963511 -3.798724 2.55509 2.058152 7.486769 -1.1990455 -2.739426 -5.654432 -1.3172157 2.408756 -0.7168705 3.0032363 -0.35894734 0.28890797 -8.027438 0.036066353 1.4876091 -0.38060567 -5.10125 -4.26442 2.2722526 -2.0733595 -0.75996673 -0.9717642 -1.332742 1.2665868 -1.906992 -6.525519 -5.1518564 -1.498084 4.831306 -3.2806022 5.7490234 3.3500946 3.9184353 6.1302276 0.7100117 -0.80999386 -8.410124 -0.53705704 5.0082474 -4.642728 7.383343 9.271494 0.40456218 -1.4030211 6.8864055 2.6565368 -7.3137393 2.4624693 8.692615 1.8113862 -2.8144934 -2.9326704 9.007192 1.1624638 -0.36873847 0.41834825 2.198295 4.9965754 12.325311 -10.435456 -2.2996154 4.6076903 -6.8060856 1.9115343 7.588925 -3.6180093 -11.646689 1.9751005 -0.8921925 2.5894232 7.3867855 3.3638093 2.1625178 -5.4433846 -2.6432014 -0.31145725 -3.8203607 -5.407925 2.3688893 -7.709727 14.39362 3.7396736 -1.859418 -3.146524 -2.8348866 0.389234 7.1355295 -1.1775603 1.4572438 -3.7995603 9.809653 1.6315039 -6.909363 -5.3163443 6.883335 -3.2455788 -7.2829084 -1.6132663 8.535285 2.1445546 -5.7043476 0.6357923 1.4062644 1.9207927 10.84348 1.9987569 1.3861814 -5.357907 -4.7374425 -0.14870718 1.8101463 0.044128746 0.21497558 -3.7483246 -1.3165562 -6.5435195 1.9947214 1.8372564 0.7296064 0.9169471 3.277984 -1.5135179 8.508655 3.7936308 3.1541586 4.329283 1.0623865 4.359145 3.847524 3.2598784 -4.7249947 3.3490665 2.703555 -2.230975 0.5339089 -6.3021045 -7.37493 -0.26306927 -11.185241 0.79308844 0.085050836 -1.535816 -3.4280324 0.84145355 0.6919876 9.540316 -2.0560145 -3.0243945 0.033406377 1.5478873 0.39346308 1.136421 0.6109487 -1.4173971 0.6322352 -3.3454795 -2.763614 0.08530838 1.695823 -4.2182794 0.46840128 -1.2554017 -5.904157 1.1548283 5.019566 6.8363795 1.3833737 2.216517 -5.0694413 1.610412 4.6486754 -6.630386 0.36333495 -2.3738117 -1.3755177 -4.4262533 -2.8938532 2.2558658 -2.5890021 -0.80453634 2.1583557 1.4421399 3.207283 0.7852988 -0.5453518 -0.51156354 1.0840253 6.7502747 11.14215 -4.139501 2.1503546 1.7027395 -2.7886734 -1.5055585 -5.772938 -6.605462 -2.6694567 5.797522 6.9740915 -4.232707 2.722524 0.1459314 3.774354 -1.2373474 7.51095 -0.9257655 5.8928695 -5.733183 -1.500869 -6.229242 0.8721629 0.37581894 3.0759184 2.9903257	Beta-(N(pros)-L-histidino)-L-tyrosine is an L-tyrosine in which one of the beta-hydrogens in L-tyrosine is replaced by a L-histidino group joined via the N(pros)-position. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.
89	-1.0398539 3.608164 -2.5299015 -3.066601 0.76033384 -7.077859 -2.3371902 3.5740325 -1.974559 1.3107885 2.732456 -6.6838145 0.3123204 1.2155755 0.7794415 -1.3218853 1.267756 0.24723274 -8.929797 3.2954268 -3.5476284 -4.6428194 -0.494061 -5.0620656 0.813478 -0.10256546 0.045651723 3.7912283 -2.1855621 -4.324781 -0.5210681 -2.1942189 2.495424 3.606598 1.3332379 3.807217 -0.4062811 3.0796523 0.9777018 2.851953 -2.8412044 1.5659523 -0.23058031 -2.271504 -4.4492207 0.48953778 2.5528994 -0.12185773 -1.5361071 4.1487436 3.9688616 1.2576951 0.8545278 2.2830734 -0.66753435 -0.24908085 -1.7198291 -2.6618814 -1.6798068 -2.2884576 -0.927003 -2.2278836 2.3681574 2.3113503 -3.7400658 2.396413 1.9700038 2.7323558 -1.6752856 3.8652012 2.2875648 2.2564023 -3.652669 0.29306275 -2.3195066 -1.5574163 -3.4219751 3.1355667 3.767268 6.1863813 -1.9182404 -3.6568027 -0.9395223 2.296871 0.9647549 -2.9325035 -0.36300582 0.7653504 4.5068145 -0.46969065 -1.1691625 -2.6459248 -0.64436525 2.717593 -0.41593128 1.8401293 1.1535453 -1.5774826 -4.7719984 -0.5245327 1.0323896 -1.2219436 -4.1005826 -2.510075 1.3283765 -1.0929185 -0.5170922 -1.2735883 0.58683664 -0.59086186 -2.47242 -2.6912131 -4.0090723 0.041878194 4.2068367 -1.7903764 3.3957093 1.6690104 1.6725432 4.748059 1.1897626 -1.0876422 -5.422942 -1.31492 2.8772619 -2.7620223 5.1505804 5.323378 -1.5687279 0.14966404 5.079434 0.9903461 -4.772968 2.3926077 5.404157 1.0553076 -2.46147 -1.6504503 5.4416823 2.2758017 -0.98950016 -1.084167 -0.59727806 3.1087492 7.9984035 -5.5307407 -2.023103 3.2368915 -3.952991 1.4264803 5.4240384 -2.3642519 -7.8759623 0.981769 -1.4451953 2.3598964 5.952346 1.6127294 1.2281954 -3.8163095 -2.7108636 -0.51737183 -1.681146 -3.0562522 2.9012568 -4.653144 9.136836 3.4380875 -2.0191743 -2.239584 -1.1786883 0.7814003 5.2485147 -0.29282635 1.683383 -0.77151227 6.0422864 1.6305971 -3.9449902 -3.0920315 4.881689 -3.0735362 -5.426436 -2.3568764 4.4237313 1.4435946 -4.200004 0.5936114 1.731191 1.9027497 5.7166686 1.7401913 1.4696505 -1.9280792 -5.078996 0.63487476 2.022262 0.29203707 -0.126677 -2.3500519 -3.283431 -5.4320188 1.4745044 1.8876195 0.33075148 -0.34197792 2.2678497 -1.1323916 5.4026847 2.5449288 -0.322874 4.2749662 0.5716281 1.4735439 3.061302 0.4528705 -2.677725 1.3708277 1.7341039 -2.1551964 0.15976855 -1.9903346 -4.460178 1.4555504 -7.7547846 0.28887984 0.25692648 -0.8033149 -1.7362226 -0.34358892 2.170409 6.6022806 -2.201176 -1.355895 -0.65294725 1.5591139 1.1794696 -0.7679131 0.43588984 -1.7895955 0.5976554 -1.7951218 -1.4770496 0.976291 0.13185123 -3.3075137 0.37242314 -0.36557454 -2.1849444 1.9599448 3.6292849 3.8386848 -0.12487902 1.1489782 -3.0387573 0.90782493 3.010376 -5.404045 1.9885833 -2.157726 -0.068869606 -4.5153456 -1.7732646 0.88503075 -0.9793168 -0.055310693 2.0009832 2.0183523 2.1224327 1.3084154 0.61254257 0.12040582 2.0438428 5.4152 5.6882234 -1.9519907 1.1255434 0.6896213 -0.68331033 -1.0530593 -4.7423234 -3.7131958 -0.90555894 2.392884 3.4418054 -3.3055012 3.412276 0.34528393 2.7122803 -1.8386153 4.6549373 -1.2996122 3.570883 -2.5732772 -0.03734435 -4.672765 1.95987 0.017691828 1.5891883 2.5990725	3-hydroxykynurenine is a hydroxykynurenine that is kynurenine substituted by a hydroxy group at position 3. It has a role as a human metabolite.
28284151	-0.11978319 7.3829722 -7.700205 -5.4751215 -4.4740396 -10.145958 -7.4617677 2.832237 2.5299697 5.092484 8.665201 -11.982046 -2.3551402 10.710549 1.99598 -3.3558192 9.111071 -2.2576108 -20.5116 3.4473553 -0.99751645 -13.528387 -5.5803685 -0.7923337 -1.0770518 -1.0580267 -0.81210506 10.735643 -1.7456557 -10.354926 -0.6014826 -4.728724 1.4824274 8.529309 7.111236 3.6583178 -4.2528954 8.346357 -3.1822786 -0.8202121 -7.3445463 0.44646418 3.3060575 -11.610011 -2.3236547 -1.1190934 3.9795554 -3.5854206 -2.60948 6.9982615 7.4973392 -6.331875 6.2938743 3.634859 0.77780664 6.5309124 -9.911786 -2.7113087 -6.930844 -2.0791318 2.405265 -1.310792 -4.9699802 8.076932 -5.1444063 0.5626651 7.378716 10.126967 -4.8786755 5.5680017 1.9417224 0.19756414 -7.477765 -0.76278687 -0.27833998 -5.3502398 -5.206356 9.482599 10.808918 14.757828 -1.5075569 -6.4571905 -3.3696413 6.0632167 -0.6053574 -4.634729 3.0982153 -1.7412621 9.778363 -5.5805955 -1.1554353 -0.032792345 -2.4053712 -1.9226712 -4.875147 6.37336 1.0435016 2.6141524 -4.7497463 0.041737072 5.6953983 -11.744488 -14.540591 -0.61554646 8.613092 1.9060235 1.0541313 -5.3776445 -4.5250125 1.3861531 -5.886682 -0.5402671 -0.89765215 -4.528953 14.5217285 -2.6127295 5.137973 -2.630943 2.0142527 9.841494 3.6181314 -2.2652583 -8.399518 0.6683686 4.5981636 -9.340042 7.93699 3.477079 -3.1557918 4.802999 6.9640203 -1.6913176 -11.724622 3.216632 15.721796 6.4791436 5.930553 0.47203925 9.814064 10.980216 -3.117268 -3.7394807 -5.484515 0.6367713 6.8622813 -4.351683 -6.2988033 6.8460765 -9.224558 -2.46309 6.861528 -1.800748 -19.256323 1.4691496 -1.1650753 -0.77831674 12.701978 2.8593483 -2.1240373 -6.8325043 -4.1331263 2.5716403 -4.44069 -3.133784 4.2801867 -7.386927 16.776915 6.903824 -9.323475 -6.735211 -1.0207841 6.1310353 7.546003 -2.8957467 -2.2665691 -3.8276882 5.022123 2.67595 -2.096163 3.25837 -1.6216315 -1.3839679 -11.565428 -7.5982957 0.38948917 -5.8463426 -10.067789 7.4720354 2.6306746 0.29167232 6.5181465 5.0729976 -0.33071133 2.7404094 -5.0783544 -0.1340677 9.688159 -4.460044 -0.7371904 2.7337172 0.14814243 -11.288329 2.3895772 8.187138 3.6373405 0.79835355 4.0657606 -1.0694455 7.4141674 4.2809224 -1.5419327 7.941811 0.7872401 -5.772306 5.3807664 0.55029964 1.4434916 5.663378 -1.1399139 2.6190038 2.7301073 -11.367184 -3.4000754 2.6319122 -5.6776257 -5.4240623 3.0468802 -9.177708 3.3101745 -3.445212 6.6792517 4.9757557 3.3495176 -0.34746066 -2.7002053 1.0460442 0.30328026 -3.810748 0.2809982 -5.4410267 -1.2858362 -5.180491 -7.6157656 3.0157523 -3.3069382 -7.1002836 2.4638782 5.7000957 -0.034467205 -4.726866 6.3428645 3.405618 -2.2981315 5.6825285 -1.744862 3.064045 4.8668876 -4.8837256 6.1026354 -3.8463683 0.32445928 -7.2047553 -5.900897 0.21150151 -4.9772954 0.61233777 2.0527813 3.3047833 3.4191332 0.27978903 4.8973866 -6.377211 0.97637916 15.406564 9.157697 -2.4045627 4.0320706 8.746966 -2.683492 -5.7423134 -13.811529 -9.932877 -4.2372403 5.242606 3.197804 -8.7222185 -2.2207587 1.4896985 10.702642 2.3601615 1.9245483 -1.0668136 12.864011 -1.8127068 0.53469193 -10.389779 6.8643675 3.538528 7.010703 9.27597	Chlortetracycline(1-) is an organic anion that is the major structure of chlortetracycline at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a chlortetracycline.
5462314	-0.0058131367 4.595674 -0.18614796 -6.1870103 -1.44293 -8.031069 2.0404084 3.837381 -2.2692928 0.8313717 4.833783 -7.4193735 0.8403182 -1.2170467 -2.368845 -3.501105 -1.5858976 -1.3799163 -7.8784013 5.604591 -8.159707 -5.8804927 -4.0554075 -5.294061 -4.7099557 1.6363412 2.8819199 3.4423127 -3.4064083 -5.7857795 0.47076774 -2.2442758 0.81639904 6.7155824 4.7742734 4.6336303 0.13873939 4.035857 -0.35234922 6.8343344 -2.2841434 0.6437143 -3.2303336 -1.7475183 -9.055007 0.3598578 1.726631 1.0663158 -2.6009452 3.7764726 6.239819 1.3259952 -0.27726007 3.3865328 6.036888 -0.8283642 3.5560334 0.90794057 -1.7632813 -2.8192983 -0.83569205 -4.637497 7.855525 6.6556525 -5.8140607 4.8633556 4.33254 3.3932323 0.8344118 0.99959457 0.12936904 5.882765 -9.154015 0.10707235 -3.5264258 -0.20440748 -5.303334 -0.634947 0.6416889 6.401801 -7.033168 -3.536354 -2.7963154 4.2414417 3.0030956 -4.6959705 1.2310497 4.828214 5.5451527 0.7665355 -2.0804555 0.29830685 -0.92058784 4.6935215 -1.8532945 2.6033244 3.068473 -0.98186696 -2.026887 1.5726975 3.8978639 2.9638622 -3.6662188 -2.906572 -1.6148002 -4.33401 -2.6124206 -0.17055021 -1.1729585 5.6715884 -5.5240517 -5.2607336 -5.5670667 1.9250957 1.0311025 -1.1661761 2.1950033 3.575602 2.1367552 4.492011 2.9234438 0.10188982 -6.3033185 -0.7368507 2.3794286 -5.9519286 9.911239 8.5344925 -1.000088 2.4688542 9.067823 1.5158347 -6.7778945 5.9804935 5.9415665 -2.0599952 -0.61581296 0.07557938 11.4626665 -0.22834519 -0.84466875 -1.5623336 0.7856612 4.625822 8.257137 -10.065364 -1.9240282 5.9526596 -5.4208827 0.30355158 2.2135234 -0.84139603 -6.332336 2.4634004 -0.06815834 0.8619823 6.3071113 4.4198456 5.4921894 -3.075543 -6.5420017 0.3547161 -4.1197467 -4.9749312 0.8239312 -6.483018 10.633634 3.4112394 -5.066732 -0.4783283 -1.1538497 5.9912677 2.526271 1.0448776 -1.5192351 -4.0573955 11.948497 7.8227463 -7.070771 -9.921439 4.1234913 -1.7375102 -4.239761 2.5157275 5.7622457 2.9540522 -2.0313144 0.67665875 3.7728858 3.7295465 6.52372 7.1915298 2.9837747 -5.689987 -1.7602895 0.7098963 3.4885798 1.9022697 0.17018467 -1.6578513 -6.066462 -3.013678 3.4787183 5.3927155 -0.0963911 -0.5818946 4.618021 2.9492471 5.1214266 4.672022 1.7491295 -0.5313175 -0.6760238 -0.2427796 0.9083482 3.3333554 -5.5089574 1.8247482 5.6960917 0.81909543 -1.8603133 2.0544953 -3.894701 3.5847292 -7.7403226 -0.24330863 -3.9413226 2.6159627 -6.1643925 4.09047 1.0966637 4.285418 -7.4136114 -2.8504052 2.7891338 1.5968419 4.044842 -1.2463398 -1.3763256 0.124148734 2.6197717 2.037211 0.36720866 -1.3926022 2.9345298 -3.577823 -2.400726 -1.4377744 -3.6928515 0.7228653 5.8715806 2.560515 0.02060476 3.7026782 -2.4363387 1.0887768 4.905983 -3.7146297 2.8202925 1.9878635 0.6514906 -4.2228823 -1.8028262 -0.36604863 3.2926035 0.8733104 4.585048 2.7311964 4.903416 -4.04606 -1.2874827 0.42910233 3.4082797 0.9204848 6.765805 -1.1288793 -0.19891544 -0.7350087 -2.143336 -0.7905716 -3.455564 -0.64017713 -1.9827619 2.9548638 6.1664963 -1.2816484 0.90891975 0.75378585 2.33056 -1.7739465 8.699011 -3.1867921 4.568762 -5.370574 -2.8461626 -6.473566 -2.0748699 1.6171861 4.5151553 2.8037007	Bilanafos is a tripeptide comprising one L-phosphinothricyl and two L-alanyl units joined in sequence. It has a role as a bacterial metabolite and an antimicrobial agent. It is a tripeptide and a member of phosphinic acids.
667550	-2.161696 5.08501 -2.0612009 -3.3031313 -0.8386377 -7.9330025 -4.662444 3.2397225 -5.1433516 2.1760654 4.615692 -5.65706 0.7172435 3.292978 2.667754 -1.4530678 1.111749 0.5125499 -6.5510597 3.7653282 -5.0605545 -1.4296589 0.6281922 -6.46568 0.6703738 -1.0602609 -0.9965048 5.833617 -2.0752406 -5.4971495 -2.3490858 -3.0582056 2.385756 2.9525547 -0.90847164 5.0891285 3.1992884 2.1607778 -0.74842507 3.202602 -3.839999 3.2786279 1.2909114 -3.5562503 -3.302065 -2.0620298 6.37761 -2.2462761 -2.252071 2.9171622 6.9401574 1.0067046 1.5618109 2.0787468 -1.0802987 -1.5008215 -2.5416052 -4.509268 -3.1943014 0.41935435 -0.6046645 -1.1771089 0.66868746 2.2778637 -2.2752342 3.339887 -0.12090348 -0.27070844 -0.27189144 2.1470141 0.40727475 4.750762 -3.3685389 0.71954626 -2.8045332 -1.8508304 -4.7102346 3.8142514 3.6118302 6.925617 1.7803595 -3.3909307 1.0697465 0.7715903 -1.9689037 -3.4240413 0.91057384 -1.4865731 5.7389736 0.5946587 -1.6605277 -5.960463 -0.44588894 3.3572938 0.35764623 1.7759874 0.18697812 -0.9550676 -7.719134 -1.2493855 -2.306571 -2.3403628 -4.0242953 -3.0953212 2.0132658 0.14378032 -1.4851191 -3.8296854 0.40289372 1.36691 -0.35384452 -5.724148 -5.2312016 -1.6449292 4.0392885 -2.860633 4.943074 3.0673504 0.0018401444 4.5424166 -0.036685444 -1.3996098 -3.8590937 -1.7513982 6.11287 -4.623238 4.4009666 6.0359216 0.47190964 -0.38729796 5.7818365 1.0350807 -7.8774786 1.8827467 3.8795354 2.6136768 -4.216693 -4.765716 1.8271635 2.8606076 -2.9814641 0.1068688 -0.31288663 3.1202803 9.619918 -6.75697 -0.9180534 0.8515992 -4.3956814 2.4673767 7.0680084 -5.8899946 -10.538938 2.2563672 0.52930444 -0.14291862 3.3919234 -0.7696588 1.3883747 -6.6328816 -1.3158425 -0.99774724 -1.7888882 -3.1394725 2.9042664 -3.2854297 9.192638 3.4122813 -3.613179 -3.3876586 -1.0846474 -1.3968196 5.306698 0.9390158 2.6178894 -3.815832 5.332689 1.0469232 -6.3788166 -2.702921 8.005762 -0.7251714 -5.5072384 -0.47835308 3.7576883 1.8113661 -7.519191 3.229942 -1.3647931 1.0276787 7.078665 -1.4934083 0.28469685 -3.252072 -5.365987 -2.4216475 4.9010754 1.5810214 -0.79744685 -1.0123392 -1.9362333 -7.122894 1.229714 3.6044748 0.30122817 0.538988 2.750768 -1.8759829 5.7599754 3.1989691 -0.14564186 5.5452485 1.1314485 1.1495527 5.021545 1.0804194 -3.9289515 2.4130468 1.2582029 -2.8166504 2.1722987 -4.56405 -6.893295 -2.481532 -8.011675 1.7159326 4.03437 -0.1460955 -0.4728567 -0.9052127 2.9605849 9.066818 0.16358672 -2.203247 -1.2179834 0.29745716 -2.587181 0.020632926 0.40567133 -1.1680706 -0.41195986 -2.431759 -2.5454915 1.017492 -1.9577761 -3.7378533 2.5697243 0.77789414 -5.5043263 2.1173282 3.3572247 6.663199 2.847591 -0.75091296 -5.015232 0.6042339 3.430163 -2.0704794 1.2479116 -4.3716183 -1.4358625 -2.531545 -4.5215635 1.8736725 -5.4014215 -0.672787 -1.1131005 0.6364527 1.3628595 2.0791976 1.5103236 -2.6257534 1.5776815 7.714603 8.767667 -4.14189 1.7636514 4.312881 -1.4236937 -0.5845991 -7.379135 -5.339356 -3.5386555 5.521924 3.2393274 -2.1871572 4.212546 -0.32827654 3.6823502 -1.0940048 3.717573 1.1192226 5.0364976 -4.1194625 0.4798094 -4.1622114 0.5461868 0.02272784 2.0222583 4.691378	Dexketoprofen is a monocarboxylic acid that is (S)-hydratropic acid substituted at position 3 on the phenyl ring by a benzoyl group. A cyclooxygenase inhibitor, it is used to relieve short-term pain, such as muscular pain, dental pain and dysmenorrhoea. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid and a member of benzophenones. It derives from a (S)-hydratropic acid.
3081416	-1.4964523 5.0377097 -1.2626969 -0.52916324 -1.3830528 -7.19578 -4.859441 1.6544937 1.5586177 3.3864393 3.2556827 -3.0159671 -0.11120939 7.1476564 3.2252238 -0.97506696 6.347531 1.1898072 -10.847369 4.2956553 -2.2149124 -6.8689494 -5.078281 -1.8280056 -3.158676 -1.1078359 -0.91435236 6.759813 -0.8206145 -3.4800968 -0.00076270103 -3.3872194 3.2111754 3.271759 4.8926826 1.73251 1.2373707 4.9110613 -3.0285645 -0.90770644 -4.044476 2.7611308 4.7157493 -3.3101685 -1.218709 -3.1808112 4.1199822 -0.35195103 -2.4458363 3.5427306 5.269934 -2.5703638 4.687478 1.3443745 -0.58074427 2.01482 -4.5637445 0.07670781 -3.3822873 -0.284559 1.8724712 -1.9238483 -1.9896811 6.9482393 -2.747456 -0.2732358 0.6048981 3.0857358 -0.096917175 -0.84702694 -3.1863372 1.5459367 -3.0583262 0.9276896 2.5427277 -0.17820057 -3.382646 7.9506884 3.8806562 7.401778 0.72611946 -1.5017724 2.2566364 3.493386 -2.4235363 -3.1600683 4.832139 -2.5581424 6.8073063 -2.687957 0.6727005 -1.2836294 -2.2107563 -0.31907526 -2.708349 1.951964 -0.10006869 1.5306163 -5.939989 -1.611094 -0.87110394 -3.8044586 -7.5453696 -1.8012425 8.161797 2.1470814 2.6106238 -5.047872 -1.0375638 2.7260475 -1.3514318 -2.1195822 -0.35412532 -2.2364483 10.84085 -4.6771383 1.7549717 0.08979653 3.8958085 6.747988 1.4246718 0.38253728 -7.2478538 -0.47166896 7.210792 -9.23098 4.8927746 4.643152 -1.3880749 5.3959403 3.2385187 0.5792529 -8.879505 3.3385317 12.034067 3.7914245 0.9182596 -3.8164735 4.503581 8.729625 -2.2277577 -0.183693 0.180953 3.6979 6.510334 -5.2230225 -3.3441339 2.7929947 -7.1295695 0.27053228 4.831888 -0.3187731 -11.620704 2.0956447 -0.15484498 0.9666205 6.9594035 0.7236027 3.3374677 -7.1847486 -3.23269 0.38252884 -3.8298235 -4.166939 1.7624636 -2.7821374 12.327232 3.8520951 -5.412112 -4.532755 -0.75103235 2.3924398 5.807589 -3.054684 0.000887081 -2.437106 3.099077 1.731514 -3.2314084 1.2402793 1.7505996 -1.0903385 -7.4493594 -1.2584481 4.69591 -0.9187962 -4.7011476 2.5945883 -0.36849397 -1.4298543 7.8691626 0.2226951 -0.8352004 -0.7867552 -1.8525717 1.5825593 6.4423814 -0.9070234 -0.08021667 0.38752675 1.3656265 -6.133791 3.0208242 5.3410807 2.2635634 1.2960885 2.74033 -2.2257876 5.3078666 4.254787 0.82155466 3.9309602 -0.85720986 -4.6850038 4.12417 1.5298675 -0.90714395 1.6702558 -0.79649174 -1.6989357 1.868361 -7.064847 -3.58814 -0.5323685 -5.5990243 -2.8914206 0.83997875 -1.591189 3.3326783 -1.4734666 1.3555294 2.763002 3.823659 0.8318386 -1.9498639 -0.67646664 0.27951062 0.7888161 -2.1777549 -3.7895768 0.0030691996 -5.2321763 -6.404678 0.95509714 0.9465583 -3.5329833 0.42517954 0.98700106 -3.9707298 -0.19096422 4.576607 3.7446654 -0.30528712 2.4480999 -3.1635494 2.137214 3.2840278 -6.348755 0.8709332 -1.8068266 -4.3367414 -2.9226606 -4.398042 2.2443428 -4.7728043 -3.1221642 1.3902586 0.09197974 2.6371999 1.2644835 3.185692 -2.1977305 -1.3416013 7.934816 9.663988 -0.24408448 3.3636954 4.7181535 -2.0447075 -1.4766262 -6.9732537 -6.3866105 -4.6312213 6.1340785 2.9309635 -6.3805623 -3.213972 -0.4748054 7.952301 1.3523977 2.9585562 -1.5437639 11.40731 -1.3076564 0.02863086 -6.857873 2.4460425 -1.5166875 3.5999196 5.6267605	Ascorbigen is an indolyl carbohydrate that consists of (3aS,6S,6aR)-3,3a,6-trihydroxy-3-tetrahydrofuro[3,2-b]furan-2-one in which position 3 is substituted by an indol-3-ylmethyl group. Formed from indole-3-carbinol and ascorbic acid in brassica vegetables. It has a role as a metabolite. It derives from a L-ascorbic acid.
23665760	0.04535374 0.26586312 0.09014122 -0.038869694 -1.0762987 0.08658162 0.1275156 -0.0824278 -0.13607883 -0.008530632 1.3188944 0.03644018 0.08904615 -0.23604779 0.3195979 -0.40769553 -0.49377322 -0.1583156 -1.2857022 0.57982576 -1.0596567 -0.48109666 -0.15884583 0.008296035 -0.7448312 -0.053838715 -0.5271873 0.15193221 0.51548266 -0.86468065 -0.8122461 -0.6247319 0.79762363 0.51835513 0.51056844 0.43495896 0.26116768 -0.27714458 0.54339576 0.5144681 -0.7265553 -0.8945174 0.0636465 -0.29330218 0.20261014 0.46545774 0.6780876 -0.7565441 -0.9168551 -0.53432196 1.0302815 -0.098887 0.7872713 0.5562 0.7646298 0.8622754 -0.4461944 -0.37892455 -0.39449683 0.3443242 0.44879878 0.18942258 0.05332131 -0.27536884 -0.26237363 0.50740236 0.6871071 0.14507002 -0.2900102 -0.5123417 0.18938445 0.4985497 -0.6990217 -0.48602858 -0.56994474 -0.059675395 0.021790728 0.082401514 0.40637207 0.15267 -0.10832155 -0.76655364 -0.38552415 -0.19992039 -0.1463556 -0.72604066 -0.18034339 0.7157089 0.5014522 0.38498992 0.2595581 -0.47216043 -0.4131373 -0.0035011992 -0.32088143 0.77618796 0.57896847 0.036694776 -0.27586028 -0.14190266 0.8396906 -0.28513914 -0.36294907 -0.43049234 -0.24409625 -0.19964121 -0.043052774 0.32850662 0.24933478 0.3404265 -0.5492726 -0.13833268 0.3702979 -0.31251425 0.00395748 0.73888505 -0.07963103 -0.7069781 -0.25500405 -0.187879 0.679533 -1.2205107 -0.51410687 -0.008639038 -0.4817631 -0.19334123 0.07912113 0.38730794 0.24795473 -0.14235091 0.020425294 -0.5245923 -0.64139265 0.13557783 0.3472926 0.26251924 0.8576102 -0.56103003 0.37696168 -0.38034853 0.27888963 0.52961266 0.13069735 0.08783107 0.9294554 -0.3910372 -0.6524908 0.8273725 0.7983134 -0.48907813 0.06516497 -0.15516296 -0.51450783 -0.32970703 0.3552636 0.28111196 0.8564838 -0.65227216 -0.8996957 0.2837737 0.12705563 0.104075916 -0.3930857 0.38723055 0.114151545 -1.2690063 1.4585054 0.4943376 -0.5962939 0.54094434 0.079755574 -0.17810401 0.031928882 -0.25562358 0.7545595 -0.5207133 0.27599224 -0.20844856 0.6197912 -0.2613011 0.11052119 0.24370211 -0.5301238 -0.33145398 -0.5742287 0.30937213 -0.94192255 0.5646564 0.39109623 -0.09975131 0.54282063 1.0160633 0.15092058 0.13124837 -0.7804649 0.010099858 0.801241 -0.5827405 -0.050320208 -0.14656103 -0.009453177 -0.40634084 0.90989196 0.8183572 0.021089248 -0.12613288 -0.1346027 -0.12726206 0.34408838 0.02920712 -0.9076369 0.6747526 0.37839943 0.14546695 1.1314887 -0.6769049 -0.33149838 0.21018791 -0.12042928 0.98700476 1.0476942 -1.1983289 -0.15064164 0.4239153 -0.27375457 -0.53464943 0.36563814 -1.2334567 0.57085675 -0.2461062 0.67358375 0.6303004 0.38415328 0.8735573 0.24699111 -0.42116898 0.053563856 0.14319596 0.008023962 0.35435605 0.47945648 -1.2441783 -0.639899 0.54445267 -0.1549846 0.1110248 0.63867486 0.40645584 -0.9182831 -0.13882437 -0.0684428 0.23174003 0.6841047 0.3210174 -0.43442452 -0.24576063 -0.051195342 -0.13189088 0.6220059 0.0046552047 0.17041975 0.49244368 0.3363807 0.44196895 -0.40926588 -0.46907392 -0.07781331 0.16296564 0.8260461 0.40591812 0.33221728 -0.083475456 0.7783909 1.3140535 1.0018543 -0.4381652 1.1447864 0.3449145 -0.48428273 -0.12427761 -0.09617527 -0.8415179 -0.8511972 0.25031954 0.95865834 -0.21751921 -0.23850225 -0.0985143 -0.11681368 0.38762283 1.294727 0.14107017 0.24597555 -0.894835 0.5550245 0.12979575 -0.2507452 0.92986643 0.8322137 -0.70884943	Sodium hypochlorite is an inorganic sodium salt in which hypochlorite is the counterion. It has a role as a disinfectant and a bleaching agent. It contains a hypochlorite.
54686348	-1.7805669 1.911375 -1.5112379 -1.4607173 0.38563424 -4.3976226 -4.928114 2.3269095 -0.4131014 0.22575353 4.761089 -4.8477955 -0.09685157 6.4765186 3.250742 -0.45709473 3.046178 0.52395976 -8.207083 2.9036853 -3.4768832 -3.507219 0.82922304 -3.3831692 1.4999138 -0.33043343 -1.4481715 4.7877893 -1.4437952 -2.345842 -1.5315814 -1.696867 3.8819904 2.8704844 0.028898701 3.3263881 1.3123114 1.6663702 0.9065441 -1.1130977 -1.2771121 0.054315984 0.442334 -4.861434 0.6718691 -1.4089499 5.396399 -3.16589 0.68294984 3.8563309 3.550655 0.41916114 3.082003 2.6155422 -0.97269064 1.4076424 -4.363301 -3.3811295 -2.5761988 0.025818825 -1.6998706 -0.37013513 -0.8882741 0.95493406 -0.8174697 0.26190495 1.0197185 2.1051254 -0.7387668 2.3943331 2.2130764 0.13483375 0.60757715 0.3798854 -1.8446237 -2.352743 -2.559255 6.0645576 5.1990533 4.9037905 1.4785807 -3.1861365 0.778935 -0.6601951 -0.0025078207 -0.5021498 -0.14690241 -0.12896214 5.8351774 -1.6809783 -0.7070836 -4.7100263 -0.38707435 0.61166745 1.1674796 0.97801054 -0.64122856 0.9454046 -4.141095 0.27811363 -1.0310757 -3.688272 -4.465845 -1.4411653 2.42912 1.042696 0.18009794 -2.2076313 1.7614732 -0.38634413 -2.983537 -2.2337978 -1.5815853 -0.72578967 4.21436 -2.4405663 1.0816789 -0.5010109 0.8220001 4.398983 2.7054772 -1.423435 -3.6572435 -2.3277836 4.4174447 -3.5106359 2.5896142 3.331729 -1.7935936 1.2399074 2.3023927 0.10592863 -5.044916 1.2413522 6.408153 3.6508107 -1.2927222 -2.6278627 1.3245342 4.359389 -1.2014034 -1.3781495 -0.36682984 2.9980843 6.1060205 -4.316841 -1.1568855 1.2168517 -4.310673 -0.8746978 5.302113 -2.1375446 -7.5483723 1.2815793 -1.2439915 0.81815153 3.7911384 -0.11093758 -1.2518731 -4.435184 -0.18153945 -0.20220806 -2.1706092 -2.5824056 5.0723777 -2.436929 7.29604 2.9546468 -2.2395012 -2.5585454 -0.5858129 0.95761055 4.507554 -2.0252707 1.9558733 -1.8092284 2.9160178 -1.2064623 -2.6577766 1.937671 3.535315 -0.7783349 -5.0386586 -1.7862593 2.4050558 -0.05693058 -4.65816 2.501595 -0.7254527 0.12998259 5.3675494 -0.76726234 -0.30258024 -0.07940517 -4.077748 -1.0128282 2.7321956 -1.5790573 -2.291342 -1.8943772 1.0864482 -5.782989 1.5721494 1.7914305 -0.61448324 0.3567423 -0.9347079 -1.7845578 3.3031013 0.73497164 -2.1058154 4.445499 1.1183839 0.24901892 3.158249 0.76302356 -1.4214565 2.200549 -2.1308758 -1.8863151 1.8721642 -6.120865 -3.9844866 -2.6261091 -3.3275123 -0.42632246 4.630472 -3.389837 1.7190487 -3.6595395 3.1141515 6.1595755 3.0627832 -0.9595178 -2.9643254 -0.451562 -0.3003889 1.4730239 -0.5211405 -0.8287529 1.0030595 -4.630623 -3.3929164 1.0450717 -0.030378789 -1.192844 3.2223983 0.5533667 -3.580587 0.4709276 1.5871115 3.619594 2.844099 -0.6188874 -3.289548 -0.8672498 2.1989892 -1.8629495 0.7590839 -5.165359 0.30194533 -1.777083 -3.055909 4.214764 -5.1344514 -0.66208863 -1.595201 -0.02317068 0.50794464 3.5679326 2.7979584 -2.6917403 -0.118569404 6.3547726 6.949889 -2.2399056 2.5346947 4.363084 0.0728207 -0.71501195 -6.169484 -4.5261097 -2.7440727 4.411422 2.2483025 -1.3652929 1.9525255 -0.663878 4.1620154 0.7960198 0.32579526 1.5367854 3.5933728 -2.314304 2.4644876 -1.2277846 1.3929831 -0.065816656 0.62127864 1.7899745	6-chloro-4-hydroxycoumarin is a hydroxycoumarin that is coumarin in which a hydroxy group replaces the hydrogen at position 4 and a chloro substituent replaces the hydrogen at position 6. It is a hydroxycoumarin and an organochlorine compound.
56593145	5.264969 11.956685 6.147013 -15.230428 7.0677037 -16.99986 -6.1534324 12.310848 -7.285554 8.737996 10.392746 -22.566553 -3.638709 -3.6218581 -3.036122 -8.266227 -2.4883342 8.04076 -28.957874 2.4175923 -15.700175 -15.828287 -6.082345 -30.7151 -9.655539 22.099113 2.5419543 19.98334 -10.973141 -14.697425 4.7606707 -11.459928 -1.1292787 16.177652 21.460508 10.855028 -15.944263 34.476685 -5.956916 15.117693 -11.550472 -20.122293 -0.81800747 -2.7541902 -22.189768 -1.0497271 -6.7421446 10.224858 -1.0741318 24.076008 16.462584 6.1624103 16.640558 10.959048 17.51663 -14.576718 3.343207 2.5387642 -0.27767035 -6.9822984 -2.6957464 -26.924637 4.3891916 29.916039 12.1806755 -1.6847768 -0.25997978 -0.9773303 5.3469653 -8.977721 -2.0404642 -2.0724978 -13.051856 14.348968 -2.9146173 -2.8120174 -8.049019 17.185284 1.5944235 3.5431402 -18.97887 -8.029907 -0.40548223 16.800344 7.1287875 -2.372753 13.890491 7.23022 30.053436 -15.6100855 6.9271603 14.680017 12.093829 -3.3664625 1.4325418 -2.8974547 4.7864943 1.7583053 10.988568 15.358293 15.159549 10.83336 -17.377188 -1.2776355 -11.842394 13.284487 2.4653347 5.3571115 8.00177 23.60595 -13.514705 13.735004 -14.278403 -4.4899917 11.696748 -7.8693724 -4.2588744 10.693074 18.012709 24.283424 28.514635 11.439493 -23.070295 -2.6936872 10.540838 -39.3423 22.06417 26.580751 -2.5930035 17.059233 25.104172 -13.004114 -13.481776 16.234934 24.110126 -4.0186825 14.402351 5.8092422 34.962845 2.8174725 -18.670681 2.1256516 4.3017845 13.165281 32.637486 -32.95547 -14.255451 30.400394 -22.974968 4.8179836 11.324889 1.9642377 -18.092407 6.9460497 -12.570115 10.157562 21.82513 26.080725 39.900146 -3.5086539 -29.877762 4.689519 -17.386944 -17.925173 18.522951 2.312468 25.203596 22.614628 -13.56909 16.45469 11.072981 23.69315 -0.42209563 -0.69352406 -7.6653657 -1.7083808 33.551064 18.627518 -29.659863 -30.569935 -2.0476534 4.751483 -14.366912 4.2567554 17.997124 7.840564 -0.42713657 -3.2765608 14.249594 20.231596 7.7678976 29.57593 -6.9843683 0.9084913 -1.5317677 7.321226 0.11937599 16.962425 13.015852 4.1714215 -13.805453 -3.0773263 10.594612 13.503581 6.666484 -18.835495 -0.4446737 2.1001122 -1.501348 4.7135777 -6.371558 -4.164253 8.360288 -22.325045 -2.1473303 2.7379026 -17.514576 -4.068142 19.357935 -12.492175 -7.0646796 9.825907 -11.19112 14.271877 -40.011044 -0.85336477 -16.195887 0.8260922 -13.310549 18.787422 -0.47187716 2.9366174 -12.02975 -7.9580183 0.08980202 0.9400573 29.481102 2.7307065 -14.424674 0.89774704 -3.9154563 -9.971805 5.9545074 -5.4619303 12.642786 8.77941 6.0386653 -9.221167 -8.530608 15.107904 14.9721575 -0.19747551 -5.9357595 9.735166 6.4131985 -2.3671296 13.702265 -24.35265 -19.774902 -7.915015 0.2462397 -15.546032 -0.4614089 -9.137198 12.217242 -2.6299758 3.9392424 -14.052362 21.872835 -8.411413 -12.556784 -8.207307 1.1786354 3.5960085 9.864793 29.310848 -10.056496 -13.882002 17.890444 -6.9428906 -10.432128 -5.8150315 -5.359261 -5.507135 24.70574 3.0460632 -0.7975052 -3.2063475 20.95629 14.042709 18.698526 1.5326517 22.994846 -1.2148929 9.19182 -23.302729 12.304819 -3.6223462 13.332247 14.483144	Alpha-D-galactosyl-N-(hexacosanoyl)-11,12-methylene-C22-sphinganine is a glycosylceramide in which the glycosyl moiety is alpha-D-galactose and the ceramide is N-(hexacosanoyl)-11,12-methylene-C22-sphinganine. It is a glycosylceramide, a cerebroside and a galactolipid.
6398618	0.058022782 0.14541629 0.060442902 0.37409043 -0.55123276 0.46859723 0.33593366 -0.18437335 -0.25903437 0.341217 0.89470696 -0.21866792 0.42029443 0.12042535 0.4281652 -0.5554553 -0.29679596 -0.3085908 -0.53072184 0.5085094 -0.5279231 0.18137614 -0.6009934 0.44682956 -0.5903036 0.27772987 -0.7401971 0.013563488 0.13433354 -0.80031574 -0.40019056 -0.3952812 0.25787085 0.50746197 0.5340878 -0.2284182 0.095601484 0.19908571 0.659951 0.1613859 -0.5004772 -0.4086888 -0.119813986 0.02637441 -0.24551591 0.4481397 0.7378009 -0.5842007 -0.79955715 -0.70028996 0.7886176 -0.40419358 0.270587 0.18873866 0.5838152 0.35917813 -0.17602609 0.008175254 -0.44839793 -0.20139411 0.35968345 -0.22251786 0.06971951 0.4330464 -0.17670497 0.59771585 -0.01860436 0.083919704 -0.22261776 -0.040138453 -0.16797334 0.2956518 -0.44017056 -0.19816044 -0.18238232 0.25574777 -0.05433186 -0.08562427 0.11119028 0.26100934 0.15934318 0.027672064 -0.17894006 0.80927813 -0.26477182 -0.47984147 0.29525185 -0.12142067 0.42838168 0.4184785 -0.073777795 -0.6797487 -0.10478503 -0.22645971 -0.34281403 0.5464908 0.7084726 -0.38859266 0.025382873 0.05378912 0.6854562 0.04417322 -0.15745378 0.09503342 -0.26949346 -0.3683266 0.38105798 0.40484726 0.115156226 0.61707276 -0.40872574 0.40826082 0.19044161 -0.1897065 -0.08013122 0.7725708 -0.38644692 -0.59436893 0.18978736 0.20364594 0.076542675 -0.2080946 -0.33849123 0.23562267 -0.13834287 -0.3187911 0.26215464 0.36383426 0.24488308 0.32646346 0.07087661 -0.44977298 -0.2649149 -0.14217564 -0.059165835 -0.28202927 0.60259944 -0.46492663 0.39084375 -0.5039567 -0.010041092 0.54499733 0.653967 0.11631628 0.34241843 0.08259483 -0.50032264 0.5078447 0.10613156 -0.1529369 -0.05515523 -0.3172951 -0.5386277 -0.12162478 -0.10267463 0.21502692 0.14575678 0.33759922 -0.49380255 0.2702355 0.54487336 0.13693078 -0.41018438 0.47037104 0.023549609 -0.5807057 0.5486503 0.32979417 -0.20529044 0.11325975 -0.06613502 -0.07767859 -0.06640027 0.08353819 0.29650262 0.15524127 0.71933675 -0.03792987 0.18340383 -0.19160557 -0.3384517 0.14553691 0.15389326 -0.41445315 -0.10090658 0.21377572 -0.9123101 0.4711796 0.29890633 -0.044784814 0.82942563 0.97653806 -0.09597464 -0.25620893 0.1176973 0.13068683 0.8190302 -0.1364447 0.3050901 0.026056148 0.26084077 -0.1246967 0.73031527 0.4172687 0.3523042 -0.1585106 0.04361621 -0.17159495 0.32538754 0.64555013 -0.25791073 0.5687058 0.19264346 0.21778673 0.7336281 0.097665384 -0.32880634 1.1230769 0.5059372 0.68045944 0.46536708 -0.9695616 0.32213625 -0.34041002 -0.5095323 -0.2977905 0.1406596 -0.7127347 0.34277725 0.30373573 0.42007935 0.78262 0.20346923 0.3581457 0.54426205 -0.08613142 -0.40681583 0.3405312 -0.03288705 0.053311124 0.41912597 -0.82523113 -0.4325369 0.18239006 -0.51129806 -0.29628545 0.4683351 -0.015055768 -0.8814317 -0.31517446 -0.17393412 0.37847412 1.352627 0.73474944 0.3281587 0.31197068 -0.076580256 0.013302587 -0.046709638 -0.34237275 0.16531429 0.28916436 -0.096533895 -0.16923063 0.11817732 -0.5086582 0.12991536 -0.118486375 0.63394153 0.020646088 -0.19023451 0.18309285 0.29184696 0.5666989 0.5986173 -0.6728013 0.6042207 0.61316967 -0.054525957 -0.55968 0.18499729 -0.46206218 -0.8852454 0.3511979 0.97384214 -0.21102625 -0.598751 0.32164717 -0.33328 0.32500002 0.8107753 0.008156769 -0.0043876325 -0.75337654 0.49707806 0.12828644 -0.50331885 0.58048874 0.58744735 -0.47447002	Antimonite is a trivalent inorganic anion obtained by removal of all three protons from antimonous acid. It is an antimony oxoanion and a trivalent inorganic anion. It is a conjugate base of an antimonous acid.
21549934	-2.230368 14.106846 -6.954623 -7.065539 -8.161244 -16.594227 -5.8529224 1.2532533 -2.576003 1.1436425 5.1677322 -12.243138 -0.90256596 3.1608667 -4.295075 -2.8090792 2.5102189 -0.7728161 -21.48526 10.276886 -16.374134 -14.054426 -6.615042 -12.471082 -11.034938 4.49961 5.027587 12.868707 -4.4707003 -11.211509 0.5164584 -8.479415 3.8614712 17.824545 13.397704 9.755156 -3.0259867 4.473747 -3.1012995 9.687599 -4.2566514 -1.7019587 -1.6023487 -5.853163 -13.684198 -6.2091274 2.8591237 2.746955 -5.005494 11.801307 13.010584 1.852111 6.830965 9.785349 8.7046385 3.8175375 5.1044793 2.646114 -3.3020144 -5.273326 -0.17319441 -6.925335 8.071541 12.590496 -9.742672 4.7377357 13.749512 12.229123 -0.94858366 -0.083359174 1.3266878 15.515011 -14.364653 -5.4265723 -3.5122988 -5.1149263 -11.785849 10.433164 11.386285 17.162048 -10.603034 -9.360386 -0.8981666 14.108679 8.96329 -10.062975 3.3095684 5.460964 20.614033 -6.2788696 -2.907632 -4.2120247 -2.894555 7.4461846 -7.1339793 10.8201 0.7010448 1.9482236 -8.102849 3.0625591 8.138981 -5.3852415 -15.015759 -7.6437497 10.448994 -4.713274 -5.7077765 1.8336024 -5.262869 13.967106 -10.195295 -10.521433 -11.295315 -1.5602715 7.957578 -5.193817 0.17792958 7.0611343 7.859232 12.367398 6.7585864 -2.5885975 -14.191479 -3.731006 10.790817 -16.837496 24.02341 15.852084 -4.285768 10.3136215 18.541368 -3.1458292 -17.973343 14.386394 22.727585 -2.0852768 1.93764 0.57337016 21.274622 6.3944764 -3.2401397 -6.294337 -0.45422065 12.204756 16.711637 -17.07249 -8.005286 15.077828 -11.054031 -3.1236286 3.2179344 -1.7412374 -19.203108 7.699532 1.3841524 -4.5619335 19.31693 7.747438 8.72794 -10.529165 -14.45772 2.4670374 -13.539138 -7.5762773 3.336164 -10.946821 27.758158 9.565743 -10.686267 -3.1318216 -7.280263 12.763105 8.660806 -2.8592308 -2.9313378 -8.837573 16.964941 18.003307 -12.3598585 -10.318992 4.511609 -1.8796985 -12.456509 0.4469583 9.314545 -0.938925 -6.62053 7.179287 10.337633 7.5711784 14.534311 14.555999 5.8715515 -6.9712715 -2.4279218 3.9671261 11.46342 1.322346 2.0159543 -0.3120524 -2.7489352 -8.763358 8.476648 13.699238 2.6332114 -0.006026976 5.2532105 -2.9003744 6.8147798 4.2379727 7.266064 2.962484 5.9405975 -1.6642865 7.7158713 8.807444 -9.04768 -2.1048512 2.597314 1.8629166 6.253894 -7.2947397 -5.4930453 4.9708247 -19.149256 -5.264457 -3.1720269 -2.1618748 -7.6309056 6.228894 4.314552 7.9698896 -1.9819441 -3.6259215 7.4018598 0.23547861 8.873963 0.8967463 -3.6811714 -2.1908247 0.5850667 -6.2864733 -3.8323789 -0.030800387 4.121353 -6.2322693 1.3346988 -1.3003856 -8.992593 -1.0262766 16.265306 7.1984544 -2.0153258 9.830648 -4.8738923 1.8457226 13.597437 -7.4296217 2.3973088 -0.7683786 0.5339023 -8.10706 -8.186814 1.0490297 -4.869198 -0.14330393 7.9206166 4.5364914 13.395603 -2.7921195 0.73733854 -3.8462126 -1.1278666 8.849778 15.35288 -1.758028 0.48424667 2.110158 -3.9094136 -5.878248 -17.35022 -1.6319095 -3.2145464 10.034551 15.84753 -4.5953636 -8.012293 4.77493 12.398564 0.23156738 11.673482 -5.2730308 16.934402 -12.427646 -0.9073429 -16.322771 4.001087 -0.01587918 4.4578614 6.993969	Victorin C is a heterodetic cyclic peptide produced by the fungus Cochliobolus victoriae that is required for pathogenicity in the organism It has a role as a mycotoxin. It is a heterodetic cyclic peptide, an organochlorine compound and a secondary alpha-hydroxy ketone.
91825579	6.9313583 11.439269 4.887269 -13.270031 2.5005794 -10.52063 -6.3448353 10.558744 -10.047686 7.993644 14.168723 -12.570333 2.800775 -3.4981797 -1.3146483 -8.336131 -0.6928345 9.967523 -18.11348 0.37585548 -10.868028 -8.080155 -1.936312 -20.871975 -7.725978 13.072389 2.252483 15.245672 -10.883301 -10.710844 1.2558253 -9.118183 -2.401979 10.53718 15.439307 11.466821 -6.1315312 22.112116 -4.691623 11.230703 -3.7933109 -15.673951 -1.961051 -4.6798897 -17.130634 2.5306273 -2.0457983 4.645812 -3.3087053 8.694649 15.067845 6.47026 12.361443 9.917565 9.519431 -12.747722 2.0393867 -1.2607102 -0.95993435 -7.767412 -0.8868574 -18.411022 3.0988557 21.238075 10.394607 1.8863502 1.0860615 -3.1062737 7.161832 -6.2988906 0.8859998 -1.8120992 -10.075304 8.247216 -4.2393603 2.7509215 -5.299711 10.012506 3.6225898 2.9847903 -11.473622 -3.5671277 1.3576139 12.127074 2.4224286 -1.4228811 6.459646 5.392108 21.251312 -10.166646 3.9261212 9.593207 10.74338 -3.7865915 -1.0677931 0.12847188 4.463277 0.2656979 9.001202 12.129986 10.5318165 8.484979 -9.417295 -2.096152 -14.585762 6.8611217 1.5063267 2.0057833 8.18969 15.760387 -11.072341 6.0172305 -15.264203 -3.5023723 3.9222116 0.030964673 -6.472874 6.3429236 11.788503 16.42497 22.720985 5.2319055 -11.55412 0.69012785 10.048954 -27.722717 14.703635 21.481438 0.19472381 13.399619 19.710926 -10.706936 -7.9003654 7.7231073 13.503423 -6.054195 9.066171 2.6396792 23.589705 0.58341825 -8.651548 1.4716564 2.0177863 9.931357 19.27198 -27.157806 -6.997138 20.213594 -15.627435 1.0723519 4.933267 -0.44178188 -14.512527 4.0211105 -7.567376 5.6732574 8.600975 18.829905 25.5829 -2.6586676 -17.82082 6.5181117 -10.062874 -12.98427 14.45225 0.6057815 9.852117 15.015976 -10.460722 11.800615 6.948472 17.434105 -1.6673926 0.49873394 -5.0953703 -1.5464106 25.050331 9.770661 -16.604471 -21.604355 0.9333908 4.1459336 -9.079671 1.9145432 12.06048 7.5992794 -2.8508694 -0.6485018 9.845489 15.04187 3.9329605 23.410254 -3.7655902 -2.5341446 -1.0291755 3.4611073 4.188671 10.076847 7.0775213 2.1695266 -11.127674 -1.791963 7.1681414 6.406079 4.4763703 -10.620915 1.1099501 -0.16840982 3.8336003 1.6557009 -6.928505 -1.0755882 8.673209 -15.420914 0.06820989 -2.0124764 -8.725341 -3.388745 16.32297 -5.6939073 -6.799228 10.586214 -8.882191 8.407741 -29.745434 2.8050804 -9.502206 -0.5518643 -11.194259 12.335581 0.2179299 4.2725263 -8.049987 -7.536026 3.0087452 -1.452468 19.232197 -2.0413527 -8.366847 -1.285077 -0.9203303 -4.9473405 5.964226 -6.553563 8.259395 7.407616 1.6778088 -3.6870863 -6.0172677 15.34891 11.302626 -1.101331 -0.3941572 4.2962914 3.4736552 -6.4187355 11.959914 -12.042894 -11.910092 -7.7261634 5.1896667 -8.962331 -2.3458652 -7.678512 10.285031 -0.09720813 3.1911657 -9.237707 14.322372 -6.849246 -8.129266 -5.2600994 2.8978922 1.7676778 3.0721936 20.788065 -5.050696 -7.374947 12.764131 -5.8849754 -7.194846 -0.21456075 -6.882497 -1.716021 16.541119 7.117968 2.3749013 -3.3021297 11.556748 10.622921 15.143934 4.6071386 10.367426 -2.794485 6.6467395 -9.6135025 6.0041537 2.38164 6.9607577 8.066698	N-oleoylsphingosine 1-phosphate(2-) is an N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-oleoylsphingosine 1-phosphate.
3080551	3.768077 2.0199027 -0.7992041 -1.7060299 -2.4061313 -0.49465707 -3.8222907 0.8037111 1.2319584 5.743638 5.572784 -5.5917053 -1.311129 8.810804 2.8185687 -0.4652215 8.273933 -1.9474534 -5.3696404 2.5434995 -1.556568 -6.8502016 -5.238115 -0.005190514 -4.2568383 2.3219006 -0.3188795 8.982165 -1.0137255 -4.9898214 1.4589064 0.9481172 -1.2016243 4.2597795 7.030269 -0.04727775 -1.3552451 2.538112 -3.108061 -0.43638822 -3.5389972 2.5412893 9.26551 -2.5907757 -1.6343328 -1.0606105 0.88179946 -0.051310733 -0.229107 3.9858308 3.3179033 -4.826016 3.2021506 0.04004091 1.366379 4.880937 -0.46542913 4.2312617 -0.77604705 -0.4489549 5.1286464 -4.2009416 -2.4823723 7.6083293 -2.4690008 -2.8222494 0.7674426 3.5997314 0.5722984 -2.7465155 -2.729813 0.95170885 -4.631781 -1.8567938 2.669727 -2.6922195 0.3559693 6.347261 2.1348672 2.7255778 -1.7872244 -0.8167432 -0.055268556 4.9858274 1.7175654 -1.7619425 2.6607378 -3.9035053 7.5315237 -3.0407927 1.3824885 -0.11893788 -1.4434283 1.5697746 0.082181185 3.2824981 0.1578344 3.2248254 -3.8853369 -1.1765994 0.79260015 -7.503373 -3.9392881 1.3080536 3.0720587 3.6806512 -3.1846743 -5.515383 -1.0724264 4.655622 -4.77527 4.182612 0.6891416 -1.9176747 4.815308 -4.1438713 0.39427748 -2.2298744 3.4450538 6.2555356 2.6025 2.7362332 -1.9383192 -0.8585727 5.1875277 -7.731114 5.888333 0.28666437 -1.6311888 5.6201215 1.0926036 1.1119397 -6.047777 1.9753144 5.5550575 3.393026 2.190031 2.4367008 6.534764 6.2575703 -4.238646 -0.0712574 0.2637977 3.111904 2.4067779 -5.5172906 -4.544237 4.1539183 -4.2441416 0.69201934 -3.3791351 -1.3796834 -5.7674346 1.8170052 2.8644617 -1.1777701 3.432976 4.259952 5.4207096 -3.7534988 -2.8724442 1.6909595 -4.0885763 -2.8410683 -5.3701606 0.99820644 5.08997 2.364008 -3.6223226 -2.4855282 1.1757429 4.252041 0.17439216 0.6343628 -2.478464 -2.2316709 -1.5661612 5.1637363 -0.73257613 0.8550699 -2.4300227 2.9272838 -4.05304 -0.57901627 3.1585727 -1.1860648 -3.552256 0.9473494 0.6698997 1.3283663 4.942725 3.4852471 1.7218816 -2.972938 1.5103809 0.6443454 2.9833467 -2.0504365 0.91015476 2.3793423 2.1567953 0.36451057 3.5693989 6.5741115 0.6031895 1.7448064 2.8912547 -0.87343866 1.8651229 4.2451034 0.18472308 0.20949191 -3.921134 -4.51283 1.4260415 0.788239 0.16936381 -1.0894792 0.87931377 0.407949 3.5164654 -3.004563 -3.463058 -0.5669522 -0.73482627 -6.2262645 -1.6676362 0.5511281 1.1574186 3.5852153 -1.3854516 1.014721 2.572827 -3.8607512 1.1146853 2.0626304 3.384603 -1.1424339 -1.5670966 -6.926897 -3.22554 0.58212703 -3.2538483 0.8852537 -4.2861443 -0.83559656 0.15515064 3.8998578 -2.3976636 -2.9090052 0.92150646 2.3997002 -1.5986458 -0.1403286 1.078343 5.739588 3.9225442 -4.1329246 1.1059786 -1.8635566 -6.069689 0.76878387 -4.751258 -0.52257943 -3.3083115 -2.6022835 2.4667156 -0.43817568 2.8064392 -1.1790209 0.5906584 -0.59264 -1.5593469 6.1324043 3.3202217 -1.3470907 -0.7249155 1.6485772 -0.6289493 -3.2498608 -6.694939 -1.8116939 -1.0415282 -0.15098327 0.6507922 -4.168273 -6.431336 0.5360614 6.2117667 3.2007425 2.888935 -0.13171707 7.6289372 3.3506958 -2.8781333 -8.623936 1.3418944 -0.94591343 0.29701886 4.866614	Drimenol is a sesquiterpenoid primary alcohol, being methanol in which one of the methyl hydrogens is substituted by a 2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group. It is a sesquiterpenoid, a primary alcohol, a member of octahydronaphthalenes and a homoallylic alcohol. It derives from a hydride of a drimane.
20469	2.4230397 7.4243016 -2.2311556 -1.7248142 -5.6400986 -8.906903 -5.302641 -1.6072047 4.0615034 10.236469 8.441444 -6.004438 -3.1780014 9.679002 4.398085 0.96748346 12.8376 -2.6179016 -14.411381 6.296938 -6.1069736 -14.948348 -7.9878716 2.0290103 -6.872083 1.8845935 -0.8960296 12.8596945 0.79145455 -8.586604 -1.5719281 -1.4725221 -0.071120135 7.485108 8.913595 2.5763247 -2.2139866 7.821669 -4.737043 0.32718453 -6.0045047 3.698353 11.234051 -6.871668 -1.0042965 -2.5516598 1.5959098 -2.5942283 -3.7334883 5.0476785 7.4710116 -5.079482 8.012654 -0.6550952 4.2181325 9.681644 -2.6617434 5.145749 -3.3885698 -1.5221367 9.599104 -5.4668665 -3.6251423 9.714173 -4.511581 -3.2539587 4.9751754 7.2176075 0.24777931 -1.871639 -4.999547 3.1264262 -8.785613 1.293715 4.9040217 -5.143514 -0.78591985 7.3134766 4.681467 5.6864567 -1.7477127 -3.0819528 -1.5779035 7.8904324 2.1926348 -8.389258 6.335886 -2.0392435 11.790325 -3.4241278 4.4324155 -1.1670098 -2.4392178 1.3668524 -3.6324503 7.678713 0.9653721 2.2676218 -6.0260086 -3.6281486 2.1428885 -8.834258 -9.564673 -1.3269007 7.4765496 3.511626 -5.305908 -7.398978 -5.415148 10.0161705 -10.552583 1.3373766 4.97206 -1.5831971 9.260017 -3.8923306 -0.7120701 -1.7044023 3.8134859 5.980596 3.272832 1.1717992 -6.7255754 -1.9139283 8.372857 -10.413922 9.335759 5.7262487 -4.7336454 10.362753 3.3683038 2.8499458 -10.757252 3.8408432 11.572662 5.372645 5.463808 2.7626617 9.84315 7.6437774 -5.0235963 -0.04772467 -0.5143454 3.5410085 3.5568862 -7.466076 -8.342214 4.3112664 -4.5476756 -0.88578844 -1.2772592 -3.59771 -8.413479 1.3127956 2.7453916 -0.19159663 8.871892 4.2887645 4.3747063 -2.9950995 -4.165468 1.666665 -7.1064763 -3.5389903 -8.522657 -2.6875951 13.222729 2.262938 -12.185166 -3.5244503 0.8927041 5.7673078 3.3073206 -0.17191279 -0.4602221 -5.4742174 3.2492547 7.3431926 -2.2125592 3.1706424 -3.0166883 5.033016 -10.488654 -1.5538552 4.871711 0.34722343 -9.306054 5.661221 2.4855905 1.9659369 9.085011 5.764736 4.2881207 -5.1630983 3.2955494 0.97200716 11.17491 -0.17669782 0.43082917 2.8500655 1.5181968 -2.0262856 4.5225925 7.424704 5.002825 4.8901253 4.3692603 -1.3012992 4.1971903 6.7019005 -0.9211546 3.0891397 -3.628636 -7.6329703 4.884023 0.20700842 -2.6167266 -0.37066597 -0.24470866 1.2661656 4.2890964 -7.30584 -2.893791 0.81167394 -1.6326361 -7.041493 -0.62357974 0.9186857 2.799718 2.9392776 2.77196 3.9471986 3.796465 -3.6653576 -0.13662806 3.5619814 3.1451392 -1.0564644 -4.04357 -10.151467 -4.392497 0.6431151 -6.0730996 4.6075 -6.071983 -5.650422 0.13523193 4.575555 -3.7746618 -6.8482523 3.4326253 1.6480305 -3.9966006 2.9953187 0.06682393 5.149795 4.587301 -0.72308964 3.1643248 1.8563268 -7.0192766 -0.2637366 -3.7406316 1.9539927 -4.362334 -6.277555 2.2865903 -3.0644076 2.7579556 -4.8709083 0.9862863 0.08423284 -4.7057304 7.4573565 10.553037 -1.0593382 -1.9789593 1.244785 -2.2439384 -5.1028624 -9.733462 -3.8084824 -0.34017324 4.023801 1.5233684 -6.0388036 -10.802334 1.3282977 8.204698 4.1382627 2.316834 -2.6929343 13.639223 1.0023485 -3.3071423 -9.631326 5.4354286 -0.890105 3.3200397 5.9898477	Beclomethasone is a 17alpha-hydroxy steroid that is prednisolone in which the hydrogens at the 9alpha and 16beta positions are substituted by a chlorine and a methyl group, respectively. It has a role as an anti-inflammatory drug and an anti-asthmatic drug. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a corticosteroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone. It derives from a hydride of a pregnane.
13130	0.14796296 2.8515797 -0.2750169 0.43922755 0.19277917 -2.8267963 0.7402538 0.64723957 0.8964929 1.1335121 2.6168356 -1.8175483 -0.2671172 2.795342 0.32273233 -0.18457218 1.0362742 -0.32498115 -4.115945 3.3167844 -1.4815137 -1.9820025 -2.3168561 -0.32230693 -2.5974233 -0.12813936 -0.7473104 1.6921638 -0.5176383 -0.6319034 -0.28295213 0.71190816 0.73888 1.7416602 2.428024 1.084366 0.09633099 1.5966003 0.19118646 -1.0030886 -1.1981844 1.7854323 -1.5437098 -1.4023504 -1.8779136 -0.29103872 1.5839121 -1.2175596 -0.14163809 0.120953664 2.4675589 -1.0413852 0.91700834 1.1578188 2.2496955 -0.14917833 -0.4162131 -0.13969934 -2.0533657 -1.9294848 0.28913438 -1.5341083 1.5197375 3.6914735 -0.31020802 0.23961303 -0.18706664 -0.013414837 1.2464092 0.71680516 -0.37023145 1.4929115 -2.9069123 1.3972331 0.5546556 0.3480343 -2.7590384 1.5777535 -0.06613819 0.9287722 -0.28385484 -1.2388 -0.8555257 -0.004069425 -0.87554115 -0.4387374 1.7155174 -0.07723732 2.5451932 -0.7578996 -1.2083814 -0.15422791 1.374757 0.16453816 -0.7661711 0.41427594 2.9646335 -0.46751988 1.8923452 -0.37600464 2.1573226 0.967396 -2.1250062 -0.92559433 -0.83594716 -0.3942916 0.5783029 -0.9344533 1.1876715 2.4507694 -2.0891914 -1.340581 -1.0323217 0.03454621 1.3822166 -0.14395858 -0.24217512 -0.30417618 0.72968894 0.08252826 1.551606 0.49566102 -3.881894 0.37949052 0.735558 -1.7907295 2.7735894 1.2915404 -1.0786257 2.1994085 1.1246855 0.8337153 -2.3031685 2.3633018 3.0487304 -0.12618211 2.6548889 0.24773942 2.8711464 1.7496041 -0.070107594 0.5435004 -1.0094689 0.6766315 3.0537987 -2.6651475 -0.86203855 2.873572 -2.0542283 1.2590394 2.1507516 0.308034 -3.3535666 0.24667732 -0.43883622 1.9178742 2.3719358 2.2806373 2.8417218 -1.6116552 -1.9010742 0.51266783 -2.848494 -0.043756977 0.89280164 -1.5192755 4.2443247 1.2363809 -2.2740524 -0.38772708 2.1304255 2.3882215 1.7971637 -0.35658243 -0.40208888 -0.77387476 3.523715 1.1996583 1.0571347 0.21103115 -0.8179268 -0.13146925 -1.0066983 -0.57735705 1.7265539 -0.07735616 0.35388482 -0.6458717 0.31519386 -0.73701745 0.79692197 1.7048336 1.7708778 -1.4251429 -0.18423948 1.419169 1.5150638 -0.7453066 -1.2913728 -0.42346677 -1.9261149 -0.5839289 2.5647705 1.5160168 1.3090206 0.8975452 -0.32493877 1.037192 1.5972244 2.5154169 0.24835587 0.17353392 -0.6650643 -0.22024149 -0.029346403 0.57293415 -0.7998261 2.2827535 2.7443907 0.15126155 -1.5960519 -1.0187414 -0.065428644 1.8494287 -0.77602637 -1.6862737 -0.3455807 0.41393894 -0.36541992 -0.67659485 0.71309566 2.0594268 -0.9633138 0.31883866 -0.90966165 -0.236146 0.8413076 -1.1779131 -0.98241884 -0.77953076 0.078054115 0.688297 0.15097041 -0.5551645 1.4597882 -0.5075985 -0.9380725 -0.94793415 0.90238553 -0.76583916 0.07212178 -0.07053518 0.43223214 -0.04934169 0.20117694 0.9263042 -0.4746232 -2.1735225 -0.22411448 0.75076073 -0.7967844 -0.6825161 -0.6605679 -0.0295237 1.3218293 -0.8388512 1.2128673 -0.63363004 -0.0065335482 -1.0990195 0.15732192 0.4569626 1.7810007 -1.9853762 2.1341016 1.1834712 -0.36011112 -2.4665616 0.38582444 0.1491597 0.5433482 -1.619731 -2.6846216 0.66157407 0.9479 -1.7264391 1.6251783 -0.52891886 0.2697367 -0.79015553 0.7673013 -1.747709 0.9671826 -1.2929591 0.25314498 -0.797493 -1.6408494 1.4835657 1.3824574 1.7893976	Methyl dihydrogen phosphate is a monoalkyl phosphate having methyl as the alkyl group. It has a role as an epitope, a phosphoantigen and an algal metabolite. It is a monoalkyl phosphate and a one-carbon compound. It is a conjugate acid of a methyl phosphate(2-).
102571778	4.5503864 6.9786253 1.4177656 -5.9772296 -1.5971669 -5.326269 -5.052536 3.2004323 -7.5003924 5.429585 8.585291 -5.9545493 3.261038 1.2000763 0.43920466 -4.6323986 3.2554998 3.688218 -9.783704 2.341172 -3.514463 -3.9072578 -1.0181978 -8.497945 -4.353305 4.637919 3.9232533 9.048335 -4.5923815 -6.141816 -1.058646 -4.764366 -2.6797538 4.8235655 10.159926 5.8324094 -0.31855863 6.7851043 -0.8446118 5.5050707 0.50025195 -6.5228677 -0.14605755 -0.4226464 -7.014056 3.2862148 -0.913396 1.2309124 -2.3339968 2.343904 6.664063 4.261888 5.1038465 5.2588415 1.577323 -3.8877773 -0.22939217 -0.1375393 0.8281542 -3.5590196 0.6148573 -7.3687887 -0.18143535 8.451123 2.807043 0.9529133 2.033833 -1.1007969 3.8963358 -6.5355573 4.273657 -0.62591714 -5.2603016 0.90625846 -2.676917 1.9403837 -3.4503393 5.4411826 2.4195156 2.6348271 -4.053147 -0.5652046 1.4613642 7.642644 1.3622231 -1.6968558 -1.5158392 0.6524235 7.810199 -4.5019975 2.0728989 3.2733333 5.098043 -1.6158751 -1.3927729 1.1605455 -0.5688065 0.20732471 0.6377062 2.955861 4.090734 0.8953254 -4.84937 -2.3071115 -5.703464 4.8803306 -1.5955948 1.2031212 3.1154306 5.416103 -4.600754 0.5411298 -8.857736 -3.4167194 -0.35627913 0.33380747 -4.5927334 5.1358004 5.1783943 7.7881484 10.887466 0.13956487 1.1327748 0.8097825 5.2275887 -12.975008 6.919987 9.683012 -3.0968604 5.8860946 8.442802 -4.864833 -3.7876139 2.0363517 6.1280365 -4.0994687 2.2662985 0.091477886 10.757686 1.9076376 -2.3600821 0.68473095 2.1500702 5.02798 7.2904806 -11.981044 -2.910807 6.7042456 -5.0765204 -0.4640217 -1.1268135 -1.4157205 -8.202718 2.3386858 -0.823871 -0.39360565 0.9617963 7.147113 10.640454 -1.4036204 -9.120982 5.520278 -0.5874071 -5.0505075 7.0314274 -0.56171143 2.852294 7.587794 -3.0844233 4.7456336 -0.15415964 7.780388 -1.1118164 2.4608397 -1.806361 1.7500324 9.756373 3.4890504 -5.236617 -6.746605 2.4238975 1.737713 -5.73508 0.274468 5.422517 2.5767365 -3.9793446 -0.78582007 3.3532636 6.3681717 2.7594604 10.074062 0.044129282 -2.0928888 1.4952855 4.2672186 4.899466 3.2878165 4.5996947 1.1148273 -0.6875763 1.2811815 1.6233661 0.91119766 1.9513319 -4.101813 1.1196033 -3.2512474 3.4592137 -0.9046371 -2.259372 1.6678344 5.0958295 -6.7259235 3.2093582 -3.2145243 -1.0981133 -5.487547 4.8735104 -2.8412182 -2.3323855 6.477957 -4.2580204 3.689735 -12.80305 2.9019885 -5.368441 -0.16228338 -4.005576 4.6113267 2.4497118 1.6797992 -0.8348275 -3.8829217 3.2843943 -1.5761791 6.7054315 -3.1906314 -4.9239173 -4.9716706 -1.9926945 -1.397455 1.5187486 -3.4370413 1.8399508 3.8502376 -1.8799871 0.30586594 -3.9007213 7.374297 6.8158536 1.3606911 -0.4540479 2.4638112 2.0708487 -4.349956 7.954232 -1.9873414 -6.4902296 -4.4484653 4.430838 -4.579844 -2.5040903 -3.3473847 2.4076488 3.3688042 5.4921107 -3.0170312 6.985008 -2.153696 -3.3884966 -2.0151403 1.3960412 2.4333208 0.16554123 8.764563 0.20734593 1.4414976 4.779868 -3.6890645 -6.308441 4.0933795 -3.2355437 1.1064198 6.8263917 4.758276 0.8937849 -2.4377534 5.83404 5.3093934 6.2585573 2.6203818 4.280105 -1.5998331 1.4433044 -2.814518 1.3108428 1.5677233 2.832666 2.1133833	12(S)-HHTrE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HHTrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 12S-HHTrE.
186058	-0.3514071 0.69068134 0.8209365 -0.84044003 -0.07329446 -0.4977999 -0.3283074 0.6725353 -0.704196 1.8853629 1.2259421 -3.0076685 -0.27745157 1.2450873 -0.30913532 -1.3843896 -0.54274285 -0.22348338 -1.8196776 1.1038809 -1.6924033 -0.49753594 -2.7545455 -1.7047641 -0.7870287 1.2015065 -0.39662713 1.8649095 -0.61107755 -2.2990217 0.22593665 -1.3478576 -0.8931433 1.1352718 3.0560257 -0.32998878 -1.2999027 2.9674904 -0.07750996 0.43387163 -0.90963346 -1.3165482 -0.56896114 0.19077814 -2.0924642 1.0156976 0.23844874 0.8775953 -0.3975431 1.7389482 0.8219924 -0.6667114 0.24332644 0.25267613 0.76416004 -1.329165 0.9534616 -0.04574551 -0.6795205 -1.1837047 -0.6463581 -1.277466 1.6742796 2.01642 -0.2424749 0.31779534 0.054428563 -0.13811478 -0.4720945 -0.6522663 0.21905205 0.4308886 -1.7903488 0.21401149 -0.67635417 -0.41510448 -0.42667294 1.0075374 -0.51345485 0.2702425 -1.1212076 -0.43855873 -1.2494655 1.4202874 -0.19411846 -0.44519168 1.4788545 1.1391711 2.012257 -0.07095133 -0.5830706 0.4003507 0.754831 -0.20769945 -1.0692456 0.22341129 0.23375638 -0.29948407 0.33498976 0.17582938 1.1832662 1.1795686 -1.5097965 0.27115825 -1.5064992 0.043400027 1.2246231 0.7145287 0.31068212 1.8164688 -1.1099035 -0.15771057 -1.6652623 -0.9799121 0.867346 -0.046179637 0.113014504 0.062273867 0.6139189 1.7967081 1.8385117 0.8165826 -1.5560882 0.62671393 -0.3293109 -1.8919306 2.7510986 1.6062285 0.124901004 1.2088603 1.761336 -0.8727232 -1.1180304 0.6516855 0.6273809 -0.47236586 0.66904587 1.0916293 3.7039638 0.28079093 -1.6960613 0.85847807 1.3640077 0.6644637 1.849963 -1.9282334 -0.9207829 2.619167 -1.6131707 1.2239153 0.045086853 -0.16986942 -2.222349 -0.018050224 0.19612323 0.81243277 1.5205953 2.1625903 3.0279715 0.35324913 -1.878825 -0.069278985 -1.4527822 -1.9436574 0.80301046 -0.81673795 2.2257597 1.5803308 -0.8223947 1.6658379 0.7777728 1.2281542 0.012710616 0.1342926 -0.48703948 -0.54527193 2.5574152 1.3029288 -1.3013775 -2.7249243 -0.08449416 0.002997905 -0.46570134 -0.58981633 1.3549218 -0.095036685 -0.40261424 -0.08040685 1.043341 0.39966753 2.3408306 3.0131042 -0.6841041 0.20985447 -0.52605253 1.1173184 0.09466383 0.67863816 1.0250602 0.18986247 -1.0738268 0.16571438 1.7653024 2.2107718 0.7820883 -0.7956215 0.0012096912 -0.3704943 0.5702241 0.88012856 -0.22539777 0.031361938 -0.114506125 -0.7385721 -0.21716976 0.15827559 -1.0525703 0.5982221 1.648745 -1.0056212 -0.836829 0.39051542 -0.83534247 1.1300246 -2.8344266 -0.26367408 -1.7027574 -0.26776597 -1.0122446 0.64018726 -0.11031682 0.6130509 -1.3596538 -0.9210262 1.0755504 0.46063024 1.7172995 -0.36877614 -0.6927922 -0.16952771 0.49449027 -0.20949093 0.71797526 -0.83450973 0.65514374 -0.02121311 0.031864494 -0.4837212 -1.1637409 0.4280306 1.551978 0.55815166 0.52985674 1.5228895 1.3492502 -0.42606133 0.6811712 -2.364285 -1.2472332 -0.37623096 0.24043533 -1.3990288 -0.39708742 -0.76938844 1.8955562 0.50195813 2.141921 0.039199222 1.9416713 -0.82025576 -0.98170245 0.43865043 1.2728152 -0.24887997 2.3533745 1.0815268 0.45992965 -0.9804153 -0.021286584 -0.60416645 -0.31246832 -0.76353467 -1.3851969 -1.0573533 2.5185795 -0.5337689 -0.35503766 -0.34276786 0.8977812 0.66816914 1.868571 0.3736142 1.009604 -1.7388715 0.10876982 -2.2419891 -1.3729405 0.72300386 1.4961348 0.6993673	Sulfocholine is a sulfonium compound that is mercaptoethanol bearing two S-methyl substituents. It is a sulfonium compound, an organic cation and a primary alcohol. It derives from a mercaptoethanol.
20055661	6.450989 4.656954 -2.1303296 -1.9300299 -6.921149 -1.6465203 -5.555541 -2.1827726 4.081589 10.732698 13.693436 -11.265734 -4.391384 17.640638 5.9062924 0.1261339 18.624588 -3.4103322 -11.130376 5.122619 -3.540752 -16.72877 -9.546734 3.2911446 -10.594939 4.5353603 -1.903929 18.880856 -0.013160143 -11.030536 3.2720125 2.7027848 -3.5035257 7.830644 13.810461 0.34223568 -2.3693867 5.929785 -7.134016 -0.81132907 -7.7775807 5.934659 20.470137 -6.59606 -3.4382923 -1.2998219 0.7261451 -1.2396275 -2.39639 4.375954 7.535599 -9.274899 5.3320293 0.7465332 1.3617157 13.41776 -0.15948357 10.469348 -1.8116176 -0.7937278 10.410033 -9.47727 -5.1721516 17.530117 -5.843188 -6.093908 3.833549 6.4920244 1.1557399 -5.8482795 -8.753035 -1.0759693 -11.140148 -2.5765138 7.84482 -5.2389817 1.8768504 14.81854 5.5736556 6.5109415 -3.149024 -2.0001228 -0.997609 10.815175 3.1055863 -5.7759643 3.8819206 -8.281036 14.046954 -4.197256 6.6024556 -2.1899617 -4.9266124 2.1476393 -0.6343018 8.611444 -0.3800757 6.323203 -9.002574 -5.206446 0.83395493 -15.237959 -6.755358 2.657688 7.343153 8.651773 -8.35743 -13.060295 -4.9981694 11.678578 -11.72203 7.9945793 3.1048644 -3.007531 9.253178 -6.363264 -0.15004778 -4.257937 6.846384 11.6731825 4.2039123 6.0551634 -4.3804474 -2.7805412 13.058558 -14.373016 11.239881 2.3351784 -3.6834505 10.212436 0.87448996 2.0610707 -12.22253 1.0000132 10.766788 7.5820675 4.5884075 4.056158 12.570809 10.431727 -8.480669 0.003661871 1.3044549 5.5606995 1.0126292 -8.821625 -10.23258 4.8629885 -4.1223316 -2.3076284 -7.9987187 -3.9550943 -9.968073 4.0205035 7.7557383 -2.6311295 4.625979 5.6907496 9.840094 -6.3644814 -3.0508955 4.283777 -7.207367 -3.5462725 -15.930117 2.2469552 11.794426 2.9941735 -8.856941 -5.9838305 3.6749053 8.681877 -0.8758752 1.5010089 -3.73802 -4.9135966 -3.022347 8.280138 -2.4827445 3.9330537 -7.4659934 5.914775 -10.977108 -1.5202587 6.923887 0.23670486 -10.591204 4.781829 3.0074015 1.4120806 10.207994 5.843542 5.5209537 -9.866397 7.6032724 0.051121205 10.292241 -3.2245626 2.293966 3.901592 3.4151947 4.3757167 5.554239 10.789325 4.401643 6.5641894 9.400033 -1.9945223 4.4473433 6.3877482 1.1534044 0.17209238 -8.54182 -9.502724 4.629829 0.55409145 0.75902236 -2.4228966 1.2939351 4.7214255 7.9011664 -7.790114 -7.482227 -1.9925768 0.6946063 -12.834716 -1.9096677 2.5972862 2.7260365 8.338706 -1.3576907 2.7030084 5.572818 -7.18834 2.7903652 4.499896 4.467383 -1.649838 -3.9806118 -15.875847 -7.570502 1.7337635 -8.361863 3.8245254 -10.254844 -3.856637 -0.65228724 9.731994 -5.8332834 -7.9430714 1.6550667 1.7716775 -4.10672 1.0219895 0.6458487 11.647874 6.388034 -3.714089 3.8060503 -1.4739637 -11.256966 2.706034 -9.066803 1.2771645 -5.098615 -7.054171 4.250311 -1.0373831 6.2923083 -4.535999 1.8735516 -1.7451934 -5.2114353 14.83594 8.80192 -1.4739594 -3.5410144 4.888256 -2.744534 -8.905672 -15.276555 -4.3209357 -0.3646464 1.707977 -1.1127497 -5.998761 -15.749141 1.6061753 12.723572 6.191418 6.729607 -1.6428266 17.47398 6.686179 -6.7477093 -16.163765 2.5522137 -4.1583233 2.1244934 8.913654	11-oxo-beta-amyrin is the pentacyclic triterpenoid that is the 11-oxo derivative of beta-amyrin. It is a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a beta-amyrin.
121596223	-0.7766209 2.2579272 -0.81885415 -2.3624597 0.32643324 -4.5933776 -4.3467517 3.3895726 -2.7688735 3.355169 5.1952286 -3.7434227 0.9812444 5.722451 3.3407285 -2.9033127 1.4379754 -0.7092347 -6.082782 3.1307476 -5.462696 -1.1989313 -1.6093738 -5.304847 -0.71145135 -2.3417182 0.13219881 5.03447 -4.89703 -0.75693494 -2.1399198 -1.568116 -0.0863141 2.1779373 0.7488359 2.429843 0.14719227 3.5443726 -1.0702465 -0.978359 -0.36644465 -0.5823161 2.369917 -0.068949446 -1.7023865 -2.5600247 4.97618 -3.256717 -2.5892031 3.7119737 4.3222446 0.74515 4.3434253 4.0468993 -1.5127054 1.1413152 -4.1573157 -1.0693527 -2.812626 -0.2807155 -0.04699441 -0.10468824 -2.8306282 1.8339839 -1.2585189 1.5743234 0.28774393 -1.54587 2.398956 0.84921837 1.8085146 -0.42754292 -0.009918094 1.2367599 -2.2780197 -1.7728025 -5.540892 5.5850906 4.9536653 5.1401596 0.9303357 -2.3573449 0.08559688 0.18075952 -0.6464169 -0.50658876 -1.8908465 0.5574527 5.0876303 -0.6395385 -1.001315 -1.007957 -1.2458944 1.3162527 0.52438086 -0.23628888 3.5516508 -2.4211998 -3.2375302 1.7030542 -2.1680367 -0.5585856 -4.983231 -0.61617196 0.61905265 1.4729394 -0.036508188 -4.6466565 2.1910498 1.0059992 -4.7979918 -2.176632 -2.7741702 -1.6832855 1.6643624 -0.7193411 1.3156967 -0.20523009 0.72636205 5.1802645 2.953807 -0.3571238 -3.396272 -3.4397473 4.8766093 -4.306973 2.6213908 1.5142889 0.37426394 0.07461783 2.735087 -2.3565457 -3.1635146 1.6338035 2.4145124 1.144764 1.4585663 -3.3430052 2.1920464 2.5079603 -3.4634519 0.092786655 -0.07456526 1.5013828 7.6368175 -3.2887425 -1.0871938 2.3840597 -3.5101194 1.3873961 4.4329476 -3.1998875 -4.14485 -0.4391625 0.7764817 0.62668556 0.9167466 1.5408874 2.557164 -2.2542837 -1.4057266 1.126141 -2.471658 0.10617275 3.5684757 -1.7079415 3.9586973 1.7326578 -2.3502002 -1.1207603 1.9959991 0.56621295 2.7246463 -1.8951622 1.0006489 -1.1461082 5.383832 1.0598061 -2.2429733 -0.15212199 3.6927419 3.0674276 -2.7550628 -0.6698101 3.7466416 0.5179497 -4.085716 0.85879695 0.06841999 0.86875576 5.35169 1.4876744 0.83245224 0.38741624 -3.1403706 -1.3536373 3.718171 0.69825375 0.34670258 -0.47084332 -2.267886 -7.3155603 3.7166533 2.8079658 0.24210453 0.45574418 -0.7518525 -1.3414476 3.2104058 3.3212845 -3.5386992 3.2499218 -0.2104842 -0.15782571 3.0001752 -0.218937 -1.1149995 -1.3246582 -0.16470376 -1.8239198 -0.20105734 -2.2178068 -4.955743 0.873206 -5.1830864 -0.22879466 3.2005322 0.33367625 0.5961582 -0.87910104 0.50217485 5.1814957 2.6027012 -1.6374015 -0.34193027 -0.31349146 1.2956991 -0.33712077 -1.3734303 -1.3348849 1.2927133 -2.7869997 0.7366384 -2.007078 -0.80035734 -0.102690354 3.8084674 -1.5957557 -2.6146708 1.7812828 -0.45931646 4.1802998 2.8893652 -1.2870398 -2.7886405 -1.2745659 2.3632712 -4.640882 0.24433266 -3.5782716 0.5681826 -1.9183445 -1.9484549 -0.04039812 -4.0162168 -1.4996091 -0.3370656 2.1535468 0.85117257 4.068228 -0.06384987 -1.9418933 0.52568406 6.7266474 6.5408826 -2.0762935 3.211271 3.3816295 3.0582976 -2.1820345 -6.7898993 -4.956117 -5.9162693 4.78034 4.9562454 -3.844007 3.3957844 -1.9022102 5.500518 1.4397684 4.239635 0.24483961 6.042914 -0.08607705 1.4321202 -1.2920107 0.18786886 0.24379648 1.8510133 3.2630923	Chavicol sulfate is a phenyl sulfate oxoanion that is the conjugate base of chavicol hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a chavicol hydrogen sulfate.
50899855	6.968232 7.4959 -3.0710053 -5.009594 -7.5176234 -7.2429857 -4.885563 -0.117212735 0.53044176 10.031261 6.236832 -9.2916565 -1.4103506 12.313148 1.3300213 0.6957365 10.920736 -4.2538223 -10.688029 6.163959 -8.091926 -11.229739 -9.782141 -3.6521122 -10.211077 2.3778207 3.2881866 18.216347 -1.4762175 -6.7700777 1.2091858 0.8736085 -3.1836963 8.164618 13.656983 1.062726 -3.5797813 4.2799945 -6.730266 1.8714164 -4.4997454 0.6551057 11.283782 -2.2751353 -3.7475636 -4.1213236 2.9437962 -0.93375766 -2.0427904 7.075011 7.880253 -4.2691708 5.930328 1.1186062 3.6033757 6.217557 1.161219 6.3278384 -0.6970433 -1.3083413 5.0552654 -8.788281 -3.8192 13.848373 -3.9661791 -1.2314229 4.2858977 6.663454 2.1758256 -4.1388903 -3.9030514 5.412735 -9.102522 -1.4340671 3.02171 -6.1727123 -6.1523046 12.08413 5.670011 6.454788 -4.779002 -1.4524972 -1.4048357 9.1382675 3.661386 -7.043948 4.420142 -5.499344 15.024115 -6.206673 3.0451431 -0.89118683 -3.3367918 2.623641 -3.5015025 6.8545537 0.07422088 2.613474 -4.998046 -1.4572712 2.5888252 -10.29722 -10.358161 -0.22866058 6.5693808 4.045031 -9.488194 -5.8741436 -4.7073746 8.285012 -9.097209 1.5110823 1.4941097 -0.7943824 6.489497 -6.99938 -0.8383496 -0.68005645 7.4226985 9.97568 4.5767293 3.4669662 -5.0498695 -1.9769201 6.9220123 -11.743244 10.980842 5.454699 -5.7836914 6.150564 6.57831 0.4817186 -12.238334 2.7297692 10.491137 1.6669419 4.507029 3.9437113 11.246996 8.785276 -8.190446 0.22901541 -1.0649451 6.7019243 3.37233 -7.995481 -8.025273 5.843144 -6.51198 0.31877553 -3.584053 -2.3127487 -11.867512 5.071775 5.597559 -4.972809 6.2647643 6.748753 6.39734 -5.1494794 -7.3604264 3.672741 -5.216789 -6.22295 -10.907274 -1.8483084 10.150437 4.0389895 -6.2314053 -4.05781 -2.874176 6.2946696 1.1099074 1.6212742 -3.9659235 -4.751417 2.6562839 10.689174 -3.566258 0.5023377 -1.2247667 4.602114 -7.623908 -0.2782393 5.430519 -0.36125854 -4.7906427 1.0377549 3.7488384 4.931897 7.0369697 9.363853 5.0870485 -7.4848685 1.4677756 2.2539883 8.99414 1.1624273 3.3118634 4.4234548 2.8313274 -0.24648844 7.116947 8.969893 3.008307 3.9808443 4.3001547 -1.8810854 4.301082 5.581408 1.8407787 -0.6706145 -6.229734 -5.9158483 1.9198322 3.0897393 0.8880639 -3.5059776 1.3326459 0.8146967 3.4256644 -5.698542 -3.7476697 2.7783566 -5.097557 -6.9003143 -3.5270183 2.3117197 -2.020972 6.7775044 1.9040083 0.8345221 4.282449 -2.908666 3.9350226 2.1659455 4.80351 -0.31846926 -0.26185122 -10.216976 -6.740693 -0.6699127 -3.6230457 0.84013337 -3.8519301 0.033659533 -2.3862793 3.5329854 -2.99251 -5.7143025 4.6628385 1.7522151 -3.6628497 2.8662915 0.5511418 7.07884 6.558976 -5.046029 0.7027984 3.4649525 -5.995843 -0.26396182 -5.3906803 0.24951334 -5.304564 -0.37833214 4.5867853 -1.8029616 5.7185545 -1.1819885 -1.8783607 -3.361662 -3.2921383 8.333048 7.847186 -0.3699444 0.46676415 0.24216372 -0.73635507 -7.941463 -13.098118 -2.8227527 -1.0624696 2.0992532 2.7716548 -8.538468 -11.912577 -2.1130347 12.34953 4.2438893 4.1825147 -0.9785044 14.655784 0.19716027 -5.691486 -15.332401 2.625885 -2.3821084 1.8967122 7.583393	3beta,11alpha-dihydroxyergosta-8,24(28)-dien-7-one is an ergostanoid that is (5alpha)-ergosta-8,24(28)-diene substituted by hydroxy groups a positions 3 and 11 and an oxo group at position 7 (the 3beta,11alpha stereoisomer). It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 7-oxo steroid and an ergostanoid. It derives from a hydride of a 5alpha-ergostane.
126456490	2.858563 4.816715 2.3872998 -2.357698 -2.1751075 -6.646345 -0.2668664 3.453783 0.10573216 2.5885532 4.9333315 -3.2297668 -0.5925739 -0.5284617 -1.307219 -2.6934073 -0.84659714 0.10643775 -5.150953 2.3561776 -5.7862735 -5.7680826 -4.143676 -3.2479131 -4.2006693 1.7706556 1.04145 2.886473 -2.8356206 -3.8952193 -2.654364 -2.9722004 0.22442102 2.5471191 3.2843287 3.44389 0.03535389 3.9345024 -1.6053149 4.625147 -4.2678494 0.050017 -0.123015955 -1.6726102 -2.9473612 2.6266475 2.2755408 -0.6228632 -3.062627 -0.26511982 6.5131974 -0.26346838 2.4130921 2.7126985 4.610655 -0.55760217 1.0292222 -0.96497655 -3.237231 -1.3528525 1.0489529 -2.4306421 1.1171981 2.2748523 -0.34085545 1.8236363 2.7623115 -0.052595764 2.2106144 -0.16753761 1.7763103 3.7210112 -3.9060957 -0.30637848 -2.078465 -0.8685346 -4.190854 -0.01960034 0.13231552 2.0163028 -2.0638545 -4.7599106 -1.6069884 -0.6999935 0.273038 -2.2335224 2.2926133 4.33335 2.7704694 1.1675357 -1.4000831 -0.120697364 0.3008494 0.8137604 -2.8653324 3.24486 4.4798965 -1.5059922 -0.20294699 0.07469082 3.6713214 0.8612889 -3.4293 -3.2381718 -3.2069728 -2.845636 -1.5979846 -1.5719163 1.6565149 3.235796 -2.5637765 -3.2666254 -1.9146993 0.9829154 4.3703794 0.91409516 -0.09339839 -1.5070344 2.3736289 1.228622 4.238868 -0.9707656 -6.6324334 -0.57974684 0.8442707 -3.5485034 5.3781114 5.7937775 0.5628954 2.1930602 3.5172167 0.8799012 -4.292648 3.069651 4.7169666 0.8980999 3.4674907 -0.25559413 6.7200565 0.42796174 0.16112658 -0.39952123 -1.3408961 3.6011834 5.6161213 -5.6075873 0.3600487 4.849909 -0.34754068 1.1773297 1.6543139 1.3575705 -4.639788 -2.7411616 1.6228613 1.8486594 4.965203 3.5780272 3.3054552 -0.22176717 -4.2715354 2.4583368 -2.476831 -3.2938452 0.68826663 -4.547702 4.956662 1.1832739 -5.1002 1.239054 1.3569375 4.051463 2.0766745 -0.99111664 -0.9146533 -1.8633863 5.802293 4.1086793 2.2516553 -4.043897 0.9540957 0.6961622 -3.8858542 -0.014143202 0.31863737 -0.62117183 -0.3447674 0.7036023 1.8811083 1.50306 2.6649592 5.778185 1.999645 -0.87415385 -3.1809468 0.51471037 3.18928 0.7223777 -3.1997805 -1.763153 -5.9467587 -1.0670676 3.082241 4.202218 1.5615327 0.8752817 1.202736 2.2433748 3.7313993 4.1624455 0.25863853 -1.581924 -0.668669 -0.04544632 0.6344818 -0.06355232 -2.3308985 0.22312438 4.6817837 1.1161349 -1.3048677 0.37559783 -2.5115492 2.2966254 -4.515589 -2.2866645 0.024996385 0.631521 -2.9635158 0.34574556 -0.0019458979 3.5147834 -2.216004 -0.37439144 1.4392502 -1.4493903 3.6390364 -2.9399993 -0.81177247 -0.87851936 2.1296475 0.75900203 -0.6150863 -1.6961749 4.2540665 -1.6249291 -0.80581766 1.9140708 0.2508472 0.10731188 3.3245506 0.90871966 -0.34407935 0.8254388 -1.1031562 0.19381602 0.9155035 -2.9259524 0.5721524 -0.24348417 1.9053274 -2.191382 1.370336 -1.0966815 1.4968432 -0.06229654 0.28022912 -0.5651232 2.2873087 -3.3721347 0.2471439 2.250021 3.2715924 -0.05146283 5.888283 2.8637133 0.98533404 -5.196247 -1.0968784 1.037801 0.75152266 -2.3576307 -3.4013953 -0.7585615 3.4275353 -2.379711 1.0615633 -0.87586945 1.5059655 -0.02584926 6.300806 0.35527524 2.998804 -3.6517606 0.22255364 -2.4657557 -2.8692312 1.9631371 4.054231 2.954359	(R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-) is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion, an organophosphate oxoanion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid. It is an enantiomer of a (S)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-).
25244169	0.7794869 2.8069825 -0.5421208 -1.8779848 -3.0254858 -4.7344427 -2.5755982 -0.0927372 -2.5527692 1.5035745 4.4907203 -1.9925689 2.6906507 -2.0400753 0.46444443 -0.72629976 2.9327152 -0.6093969 -5.8644824 3.364758 -1.3472159 -3.407053 0.008847982 -5.6116424 -3.3460453 0.31855693 2.0233269 5.9493427 -0.9771537 -3.7095137 -3.1034834 -1.3213319 2.3241637 4.483729 3.213394 3.7376812 1.7540622 2.2494442 2.834817 3.3805335 -2.207857 0.10968159 0.5620744 -2.2999136 -2.2918053 0.7689732 0.086988136 -2.3360038 -2.693993 -0.20084131 3.9750671 1.1319683 0.80588603 2.4013953 2.1307616 3.1508565 -2.0226088 0.6679205 -0.117737785 -1.5178784 1.2004684 -1.3130695 0.676468 3.8615139 -3.2427788 2.7260828 2.3096266 1.6864048 2.3234913 -0.48137265 3.6512873 5.4751825 -4.1889367 -1.4280263 -3.0476096 -1.466715 -3.7257817 1.6051742 2.7120707 3.662389 -1.8314153 -2.739583 -0.66332453 2.780274 1.9477144 -3.732944 -4.034536 0.94107133 2.5180585 0.59924936 0.061420508 -1.1227353 1.4743111 3.3962598 -1.7894146 0.33882004 0.10827845 -2.749497 -3.8187954 -0.16628106 4.544092 -1.593383 -3.295387 -3.3530383 -0.53392565 0.84268713 -1.5664779 0.47239706 -0.33808792 2.7958724 0.59958345 -1.5775456 -3.6883147 -3.0382614 0.25772992 -0.85834366 -0.6452782 4.3867764 0.4289553 2.7492847 1.6842662 -3.1490903 0.68674266 -1.9712527 0.4342509 -2.4505305 4.054169 3.3839393 -2.1871033 0.80857277 1.1056736 -1.9384623 -6.011586 4.1719217 3.5787818 1.4903426 0.069719315 -1.1310556 6.723102 0.93565995 1.484806 0.8776244 -0.18634027 2.1432517 3.537708 -8.302595 -3.6141827 3.0005867 -0.068056 0.060909905 -1.4059277 -1.1536598 -1.7258401 0.70253783 2.6484654 0.6806084 3.4307306 1.6574345 1.5608673 -1.8337505 -4.3665776 1.116238 1.1925564 -1.3440762 -0.44728494 -3.1210046 6.890056 4.287579 -3.5005374 -0.08413466 -1.9929339 2.9551432 1.9745041 0.6778293 0.4676799 -1.4125032 4.486486 0.63779056 -1.3781028 -1.6521378 3.0912898 -2.796133 -5.1376023 -0.42261675 1.8931783 1.261831 -5.971301 0.709329 -0.16680709 0.18931924 4.711894 2.9405568 2.6534913 -1.2840946 -0.33841416 1.5924712 6.5474396 -1.8870833 1.2705734 0.18011875 -2.0828958 0.20153359 1.1022209 2.2542593 -1.0858804 -2.108246 2.1436949 -1.4251122 2.7492893 -0.09505227 -1.4871867 2.7230115 2.9937582 -2.0320218 5.841835 -1.2071627 -2.867195 -2.3482087 2.6230996 1.8636708 1.7122175 2.4661403 -4.4403634 2.4120197 -2.972828 2.7846088 -1.1472627 0.9051268 0.46491507 1.571614 2.1471808 3.2367208 -1.1810234 -0.70435214 -0.36603594 -0.3975662 0.7472985 -1.5368598 -4.9091 -0.41486743 -0.39251703 -0.05473903 -1.3537377 1.466352 -1.2244709 -2.2906852 -0.17560612 0.549442 -3.9517672 -0.8139222 2.6803613 1.475369 -0.46244162 0.6225475 -1.0226051 -1.1506429 3.1846216 -0.42656818 1.1381646 -2.242568 -0.35576615 -2.6546066 -0.26707214 -1.6502371 -2.3169706 0.19146317 3.8692303 0.32983485 0.71471506 -2.556275 -1.4332218 -0.1524536 2.8991156 4.1226335 0.68144137 -0.06935805 -1.6188333 1.1220669 -2.4613104 -0.24282327 -4.919936 2.5783978 0.25016636 -0.46696654 -1.3814888 0.8429888 0.42341182 -0.9034072 -0.09917919 0.7110591 3.3561857 -0.07468149 -0.7404977 -1.9898988 0.7007947 -0.9586925 1.521113 1.7979014 3.4824836 1.9873658	(2Z,4Z)-2,3-dichloromuconic acid is a 2,3-dichloromuconic acid in which both double bonds have Z geochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a (2Z,4Z)-2,3-dichloromuconate(2-).
117384	1.5244507 2.1550527 0.34954348 -5.664905 0.76021475 -4.0129566 -0.98591334 4.5841045 -4.431351 2.2830372 3.6719625 -8.2090845 0.81953055 -2.4916534 -1.7387134 -2.9782648 -1.9716575 3.000442 -6.461732 -0.1595535 -5.1576204 -3.4980156 -0.099995166 -10.189611 -1.9049749 5.173049 0.39974192 6.0065827 -4.612407 -4.1145015 0.94831324 -3.7862158 -0.5413922 5.337221 4.9822855 4.859996 -4.3530073 9.823524 -1.9695915 6.296065 -2.1063037 -6.081498 -0.36481443 -1.7646346 -7.760984 -0.5217163 -1.7881863 2.6019883 -0.23333393 5.784488 5.2460938 2.5900788 3.3319898 4.495157 3.5134645 -4.918106 1.3473713 -0.89632607 1.0145683 -2.3661547 -2.0774605 -8.935841 1.4844228 10.313005 3.6992114 1.522427 0.09201929 -0.44904166 1.9185448 -0.7984576 -0.28792977 -0.8781674 -4.0191007 3.627925 -1.907587 -0.44406372 -0.9228425 4.427499 0.4262154 1.5147129 -5.4390526 -0.8456718 0.11220074 5.987585 1.9746753 -1.8770398 1.7931784 2.0590293 9.359862 -3.694111 1.7988623 4.6353903 3.3540037 -0.44564307 0.5443454 0.2501538 0.55021507 0.039268143 2.8140616 5.3603454 3.7121668 3.219746 -3.8296232 -0.48596346 -6.241644 3.8923645 0.10560587 1.6425078 1.3564812 6.655042 -3.240027 3.2801006 -5.871125 -1.2129208 0.554549 -1.4033908 0.027926235 3.84794 4.697069 7.5885673 7.589106 3.4530053 -5.3736277 -0.6045503 1.8915747 -9.515525 6.060495 7.9060116 0.50357044 2.9315948 9.449296 -4.6266313 -3.9714596 3.3951414 5.0168424 -1.5662421 3.1627219 2.921376 10.854128 -1.2351294 -5.5300994 1.3350954 -0.2755525 3.6624532 8.13999 -11.4492235 -4.5028534 7.1694555 -5.311478 1.4292485 1.3934474 -1.0621523 -5.6296816 2.9618056 -3.1826065 1.8378274 4.9189863 7.212245 9.802029 -0.04935569 -6.8798223 1.5947396 -3.7459693 -6.134371 4.277133 0.075083815 5.245089 7.214091 -3.8364923 4.471354 2.3305466 7.250615 -1.0536696 1.5117664 -2.562031 -1.3986439 10.3615265 4.9962215 -10.237703 -10.993353 1.8717755 0.5803864 -4.1475353 1.5692351 5.9855747 3.9243646 -2.195202 0.5563316 4.2395577 7.391427 2.3004541 9.627668 -2.0408719 -1.2841592 -0.62131226 0.3975194 1.0469117 5.200685 3.8898234 1.045777 -5.6260824 -0.36759925 2.3744414 3.4814775 0.122479305 -5.9626336 1.8220408 0.16646525 0.7823687 1.385154 -2.9069178 -1.1536496 3.2956722 -6.453727 0.88945764 -0.5452098 -5.8023734 -1.3663394 6.578566 -2.7682703 -3.212714 4.240904 -4.6234965 3.589291 -13.814481 1.7034936 -4.523282 0.9847953 -5.6310205 6.123103 0.27293432 2.1303525 -4.8392167 -3.4310768 1.1638155 0.44932586 7.6147327 0.26649013 -2.9435744 0.83777857 -1.7184101 -1.7083292 2.6951551 -1.0221664 1.9977436 1.6455103 1.6976154 -2.4578557 -4.0325418 3.9533849 4.7920613 -0.5682831 -1.4348396 2.1198294 0.32170764 -2.018971 4.1484065 -5.089749 -4.5795555 -2.1388695 0.91362995 -4.0834265 -0.9900421 -2.99857 3.8414676 0.72311497 1.3330342 -4.9603357 5.4649076 -2.424456 -3.3542814 -4.141569 1.1696913 2.645337 1.033949 6.388881 -2.787819 -2.6190634 4.6916685 -3.9171712 -5.229485 -0.7595367 -1.5934653 -1.1655508 6.6566305 2.5637772 1.1028844 -0.57608056 4.6352615 4.094503 7.1547437 1.5606916 4.4625244 -1.3744526 0.9676445 -6.9214606 3.6651347 -1.0073292 3.2697024 4.306328	2-methylhexadecanoic acid is a methyl-branched fatty acid that is hexadecanoic (palmitic) acid bearing a methyl substituent at position 2. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 2-methylhexadecanoate.
2370	-0.7365725 0.35343564 -1.0013052 -2.21478 2.1829731 -3.2817326 -1.2475684 0.25815877 -1.4901818 0.86383224 2.9231415 -4.6277285 0.58136296 2.9656737 0.01523295 -1.7389421 -2.135524 -1.7636849 -7.8712792 1.3653684 -0.5718504 -3.6497843 -0.108991474 -1.0133595 -2.1899717 1.6258757 -1.107385 5.0131893 -0.97225267 -4.962768 0.6027418 -2.5550985 -1.5952091 1.5362214 3.0566926 2.570956 -2.4352434 5.0161514 1.1898413 2.6954577 -2.2216868 -0.017289966 -2.688588 -1.968566 -5.2230077 -0.11421443 1.7469506 -0.9999725 1.1467985 0.9522203 2.7964108 -1.5153453 2.7678874 -1.2922702 3.2675877 -1.6263547 1.6447182 -0.27048534 -1.3458304 -2.9587796 -0.0911702 -3.118609 2.453666 2.9151692 -2.1801178 2.6597118 1.961054 0.9692999 0.049242795 -1.517413 -0.19837072 2.9064345 -4.2693195 1.2471316 -0.10963388 0.8396876 -4.2108154 0.97411907 1.05456 5.233678 -1.7170945 0.577264 -2.4027104 2.6922057 1.4080553 -1.5914617 1.3633842 0.9210905 3.8466525 -0.060734898 -3.6980886 -0.25794256 1.4996792 0.4100615 -1.5406562 1.8888496 1.7927305 0.8700174 0.18593675 0.937116 1.8730396 -0.8601706 0.017263334 0.040422708 -3.4831157 -0.7615862 -0.64210004 -3.2002842 1.004666 3.3994224 -2.7705154 -1.556352 -4.644213 -0.12828076 3.4030323 3.8811307 1.4602041 2.588199 0.31829277 1.3620359 2.6088839 -1.0226117 -0.8593071 1.3553028 -0.6663519 -8.335267 5.938873 6.022787 -0.60828817 2.1048255 3.6879826 -2.1451416 -2.80645 1.5634717 1.5126886 1.8671501 0.059004683 1.0841377 5.8179317 1.2191291 -2.2237484 0.61279523 -1.0126852 -0.16152515 4.8897505 -4.464786 0.23269695 3.2188685 -3.0281003 -0.24744888 1.6908457 -0.65543103 -6.658003 1.5421183 -0.97166085 2.040444 0.78449726 2.6668067 5.0185394 -1.8962908 -2.0888548 2.8003123 -1.1292071 -3.4876845 2.0879037 -2.035846 2.3763719 4.9417367 0.015810385 1.8141469 2.2548645 5.103057 1.338781 3.3249876 0.6845532 -0.5733431 6.1430726 2.0729384 -3.5561 -4.5201445 1.0305407 0.29857743 -2.5453382 -4.4246154 2.5393417 0.66861516 -5.16495 2.13212 -0.027993169 2.2502656 5.6297727 5.47397 0.7105329 -2.156542 0.12796152 -0.9635838 0.5131768 2.6269464 1.653705 0.8931079 -1.7701577 -0.74165726 0.08339262 -0.12670347 1.5625921 0.44705015 1.3478713 -0.4770447 2.2981641 1.2810904 -0.85858 -0.57772464 -1.2024918 -0.7096739 -1.5367749 2.3826473 -0.26055515 2.2844558 3.2313964 -0.10628292 -0.055818215 1.5852327 -1.8610003 0.31209618 -3.7585092 -1.0057465 -2.5042303 -0.34881058 -0.82225 1.3988851 4.1218147 2.8956656 -2.4643455 -2.927848 3.0485876 1.4032934 3.5415123 -0.83057284 -2.1649914 -0.6083094 -1.0585431 2.6838598 1.4938154 -0.3422153 0.4466731 -0.991325 -1.0746516 1.0200676 -0.1878389 -0.39355883 0.43270048 2.6507213 -0.3314475 1.0155135 0.49544895 1.4482374 1.547194 -0.44829583 0.059285827 -1.248734 1.931671 -1.9584832 -1.049688 -2.002454 4.237783 2.0426874 1.3329563 -0.42751262 1.7108386 0.013757993 -2.3735838 -0.7085255 2.3072948 2.834374 2.376011 0.55719 0.5015381 -0.44365245 -0.045183465 -3.272295 -0.9479673 -1.1913576 -0.5961443 1.2818868 0.97353494 0.82967854 2.3417926 -0.8797857 -0.03962189 -1.6252439 3.9882886 1.3537648 2.2247305 -3.2455032 1.3425217 -5.8915863 -2.2335331 3.4524448 1.0492502 2.5201135	Bethanechol is the carbamic acid ester of 2-methylcholine. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used as its chloride salt to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has a role as a muscarinic agonist. It is a quaternary ammonium ion and a carbamate ester.
53477825	3.9855556 8.286511 2.5883498 -7.9772305 0.23723185 -8.58934 -7.571222 1.3852599 -12.689868 8.825215 16.883797 -9.202486 5.8823104 3.9296603 1.8020685 -5.355065 3.9759057 6.9160624 -17.294298 3.1932485 -1.8682313 -4.4744744 1.4908769 -10.983489 -7.0531297 7.6093407 1.6681864 16.772621 -5.974352 -10.594628 -0.7295363 -9.817621 -5.8826137 4.9737663 16.381193 10.49599 -1.4266167 15.448448 0.9490925 10.039777 0.4421991 -12.131208 -4.000855 -2.4974303 -13.63098 4.3502517 1.6679405 1.0067835 -3.1028395 4.537782 12.325693 6.002315 11.426541 5.5554724 6.2478194 -8.195165 0.093859784 0.6461558 -0.85359144 -6.3797064 1.0515993 -13.2184725 0.5063127 15.424827 2.6961868 3.4693933 3.3706758 -0.676904 7.462411 -13.542353 4.471002 -0.4226525 -7.5612473 3.4645367 -1.7782786 5.239581 -6.902948 9.802891 5.5507207 5.991321 -5.642952 0.83186513 1.7186052 13.738049 3.5006843 -1.8811902 -0.24162555 1.4650962 13.486544 -9.1760435 0.41527173 4.198706 10.948227 -3.3937478 -4.448153 0.4757129 1.5349574 1.6153705 3.1280196 4.973362 5.797313 1.185012 -5.7101674 -2.1843667 -13.891318 6.3908944 -1.3472756 -2.5164287 7.019909 11.945993 -8.4357 0.6221958 -16.609558 -5.753802 0.61882204 7.094948 -7.996193 10.146847 8.390744 10.55896 19.308182 -1.1606537 3.7062972 0.72199386 10.249044 -28.319767 14.732528 20.899973 -5.657325 14.452346 13.867499 -10.872219 -6.9088526 3.6690536 10.086038 -3.397754 4.369778 -0.2287748 17.511284 5.5975733 -5.757527 1.0233976 3.4630544 5.7743087 13.842277 -20.05705 -2.6905844 13.094782 -10.371986 -1.2307525 -0.12658815 -2.3191311 -16.969055 2.674492 -3.977911 3.932281 0.54998136 11.457525 20.50716 -4.276694 -14.428725 10.220007 -2.3814213 -9.096916 12.328088 -1.1736894 2.7923744 15.334246 -4.1376843 9.351787 3.3562875 11.901788 -0.31352818 7.774238 0.54274845 3.2596262 19.032064 4.267342 -10.568838 -9.733189 2.8906689 3.817001 -6.640351 -3.4855633 10.324117 2.9672978 -9.629632 0.7905162 5.375582 10.031885 6.943429 17.830242 1.5089157 -3.5180743 2.5795412 5.5662727 7.6143875 7.623943 7.5685196 3.2350643 -2.7731986 1.4965163 3.2610066 -0.67798555 6.316716 -4.992418 2.3262646 -5.536135 5.4442215 -0.8997647 -6.5447063 2.7771025 7.7285423 -11.247097 3.264508 -3.445292 0.36485642 -7.3718567 9.710078 -5.119164 -4.786977 13.918737 -8.724051 4.5322313 -21.84052 4.7752347 -10.452229 -1.6625022 -5.7236323 6.3166027 10.047351 4.3363085 -3.069441 -9.562826 6.8121176 1.524309 15.092261 -4.2361283 -11.400055 -6.5228868 -3.0028772 0.14732811 3.1882007 -3.5484543 0.8330616 4.762571 -3.201108 2.1911364 -5.5916905 14.367104 10.67187 4.9203486 -1.6833197 2.100996 5.003057 -5.836286 13.376803 -3.343901 -10.139389 -7.973106 8.096003 -7.7148085 -3.8193712 -6.7396746 6.4575763 4.2519016 7.6518717 -6.3464117 12.030766 -3.2316046 -8.094246 -2.2848778 3.2167141 6.6451163 -0.06040685 15.419411 -0.5361659 0.96089417 8.48237 -8.954081 -9.166423 6.572377 -5.5048947 2.8637123 9.405168 10.938037 4.7938714 -8.039733 7.3885493 6.902626 10.101528 4.6629977 7.6286674 -3.7630713 6.416703 -6.00807 1.1179478 4.5081873 2.6853335 3.8231983	(4E,7E,10E,13E,16E)-docosapentaenoylcarnitine is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E)-docosapentaenoyl. It has a role as a rat metabolite and a mouse metabolite.
51351678	-1.2284702 -0.66749394 -2.4119186 -0.105966255 -2.9287195 -2.292179 -0.04659368 0.4048887 2.1856835 1.4671248 4.4605284 -4.64838 -1.7778658 4.2153826 1.0706596 -2.2988138 2.1884825 -1.3655657 -7.1021175 1.9648569 -3.0313118 -5.1198487 -2.4343393 0.21470243 -2.0026424 -1.0032427 -0.37635976 6.18624 -2.3178117 -3.488029 1.1146699 -2.4180632 -1.6248847 5.1305165 3.9042363 2.4678488 -2.352977 2.5015092 -2.6136878 -1.5547456 -0.813206 2.3526318 2.9846382 -1.872246 -2.8626008 -1.9207159 2.7053144 -1.1297059 -0.26810557 3.910771 3.4382648 -0.8419339 3.8448808 2.465354 -0.6268256 3.738539 -1.845251 2.0535774 -1.2596623 -1.9825602 2.3788402 -2.3707345 -0.70945597 5.005653 -4.1259127 -0.33762482 4.7033243 2.9470828 0.97719747 -0.0056728944 -1.5825828 -1.0560057 -3.420444 -0.8336845 -0.009599805 -2.843487 -3.1655707 5.9120636 3.9163942 6.372447 -0.24575303 -0.11867864 -0.91764754 4.5469766 0.11824611 -2.9231198 -1.0044609 -0.82630527 6.370999 -1.2489369 -0.22055611 -1.2363837 -2.580836 0.9729856 -1.8727154 3.671892 3.5538375 0.96230733 -1.7498431 0.027894646 -1.2981014 -3.1388326 -3.7023988 1.75579 1.6192238 2.0578752 -2.7916381 -3.7813466 -1.4097536 3.078829 -6.226624 0.14113742 -0.22467677 -1.9336761 2.3764338 0.48807165 0.6533605 1.0822291 1.0469272 5.433609 2.0985591 1.0378948 -2.2307193 -2.3490496 4.177444 -5.2903185 6.996811 0.90801275 -0.9154598 3.454325 3.1777394 -1.3268504 -3.5676389 2.8712711 3.273389 0.5227307 2.9426513 1.0773703 3.2795854 4.0152516 -3.1684146 -0.7339353 -2.1436806 0.4110818 4.368248 -2.942275 -4.123603 3.1942925 -1.3827144 -3.390106 -0.35463223 -2.6392725 -2.8354344 0.6291657 2.4639082 -1.2777629 1.6737672 0.17573516 2.0841064 -1.5526413 -1.9298253 0.67753816 -3.5293527 -0.3885022 -1.3840331 -0.9627602 5.6546326 3.6560392 -5.2969885 -3.4175222 2.5015283 4.7697816 2.0759702 0.36859977 -2.8737183 -1.8369532 2.7571974 4.5071063 -1.8031245 -1.2282901 -1.6670115 4.0014668 -3.260756 -0.3310776 1.0759637 2.2733345 -2.8430398 3.3980448 2.4439576 1.306833 3.1042082 3.506943 2.1232877 -0.6093065 2.5242321 -2.8286793 3.5756013 0.89752734 0.6494438 0.8247707 -1.3028193 -1.6577649 2.6243858 5.914269 1.0463439 2.6024652 1.885844 -0.8638922 2.1487648 2.3495898 -1.2973166 -0.87266284 -2.0091333 -1.457527 1.1335957 1.2798744 0.5172364 -0.017872259 -1.7018533 0.65912765 -0.4310374 -3.4902728 -4.1407175 0.003755957 -2.3392222 -3.3228564 0.431221 1.388764 0.7318612 3.1741097 1.8195419 5.4560513 0.7159757 -0.67099583 1.0770186 0.4558918 1.6584637 -0.058377594 -3.5131671 -4.140359 -1.7436572 -0.5058698 -1.304572 0.60532427 -1.83101 -0.28516835 2.687807 0.3520044 -3.7121637 -3.0039437 0.8612368 1.6677033 0.8798548 0.5852631 -2.7093034 1.2783118 1.7393701 -1.4449631 1.0009017 0.06381085 -0.4953962 -0.8955739 -1.313684 1.0356089 -0.8463688 -2.0892875 1.0234431 1.1147943 2.2695606 0.9886461 2.6095688 -4.85885 -1.2990363 5.467663 5.871611 -1.2796981 1.1118373 2.1712425 0.9913318 -2.961708 -7.196508 -2.1559136 -2.251906 4.9924455 4.564572 -2.4346085 -2.1611962 0.9680831 5.6452265 2.445336 5.438108 -2.170541 6.7351856 -2.2179174 -1.9417784 -6.0100007 -0.76663685 -0.5920025 1.3789774 2.9599583	3-[[(methylsulfonyl)oxy]ethyl]-5,5-dimethyldihydro-2(3H)-furanone is a butan-4-olide having a 1-[(methylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a methanesulfonate ester.
46931129	4.6351767 13.777537 6.6769824 -12.591426 1.2621408 -16.994736 -7.5193386 7.292721 -5.8733873 9.976645 13.493063 -13.72909 1.5374311 -0.72206116 0.6089902 -7.97213 4.869332 8.908874 -27.699564 4.0931067 -8.02204 -9.559044 -2.1841695 -22.818947 -10.260587 12.231473 1.988065 20.06492 -9.862179 -12.985826 2.2172742 -9.9451 -3.037596 12.930503 24.01959 11.077496 -8.250153 26.148735 -1.3253819 11.47724 -6.5499086 -14.887411 -3.195763 -5.217787 -18.51573 1.9877434 -3.6354752 9.013372 -3.3781438 19.210217 16.661596 7.220743 15.551651 9.526932 13.4834385 -12.435347 -0.66487384 2.1753845 -0.74050635 -7.129539 -1.1674122 -21.749952 0.27219397 24.861269 6.9121466 1.6974488 2.3216834 -1.2766323 9.02009 -10.815368 2.4055834 -0.19929945 -12.477747 10.8394 -3.7380059 0.33318543 -10.787797 18.188263 4.184868 4.921906 -14.040421 -4.053365 0.042675406 15.642012 5.8189006 -0.8187722 8.031016 6.190976 24.931404 -15.783651 4.833964 8.766234 12.794998 -2.430025 -1.0651326 -4.7337184 6.6909046 1.3804262 9.397007 9.526169 12.818263 6.203014 -14.728316 -1.963184 -12.658273 11.361491 2.337833 1.4411346 7.6977544 17.174862 -10.544647 9.362402 -15.271195 -6.0331407 6.171394 -1.9649537 -9.939814 10.841602 16.012249 19.144655 26.764523 5.4681597 -9.576283 -2.312111 12.77637 -38.86297 20.647032 25.450335 -6.0956564 18.891195 19.869946 -11.637629 -11.71981 13.282101 23.35936 -3.473652 8.997321 3.4830267 29.080898 9.021583 -14.513955 1.7380614 3.09531 9.162094 27.824514 -31.427011 -11.496691 25.406893 -21.337915 2.1082337 7.217965 0.93493855 -18.31495 6.3468547 -7.9715433 8.848839 15.062992 22.476097 36.031452 -5.8856297 -27.949715 6.9415026 -10.839995 -13.375925 17.335072 0.78766495 20.950771 20.761276 -12.951452 13.743634 10.665436 19.441065 0.24579114 2.4210398 -4.9465823 0.8860208 29.158382 12.52881 -21.006582 -19.493015 -2.4197407 4.287267 -12.687656 2.318499 13.574976 6.0803914 -2.9397032 -2.8705974 10.0867195 14.034695 5.8225317 26.1443 -1.5188657 0.5714861 1.6640733 7.156241 6.799677 12.3520355 10.512615 5.0925336 -9.316966 0.017638445 8.279148 9.969161 6.5042615 -12.599283 0.13591266 -1.6444625 1.4812068 3.9360435 -8.216606 -0.4673019 7.2362404 -19.661486 -0.09361601 -0.1572546 -8.356196 -6.3988953 19.052183 -9.5586405 -7.592244 13.702594 -11.129329 13.121923 -34.36533 2.5277648 -15.203077 1.0268973 -8.74493 12.97825 5.4622545 5.0650926 -6.0274253 -9.901662 2.3079462 1.9173834 26.927584 -2.047204 -16.48989 -5.739546 -4.6966796 -5.0868106 5.028691 -5.5864196 7.5180144 8.159558 2.1462698 -5.527245 -7.8373046 17.398039 13.849712 0.07933086 -5.1309795 4.4226365 8.723262 -3.2852924 14.177378 -18.305676 -15.873112 -6.575938 2.2588737 -12.847317 -1.3306288 -8.115635 10.697703 -1.316215 6.777609 -8.011135 17.82759 -7.0863914 -9.619156 -5.670018 2.2013977 5.227255 7.1474338 30.11228 -6.322296 -8.403255 17.279678 -5.299374 -9.789026 1.3671297 -5.993576 -2.6329665 19.735367 7.7057443 0.80325085 -9.021507 17.154083 13.6171665 15.073151 2.6111336 18.896439 -1.8631806 10.732908 -14.99033 8.298504 -1.4832051 8.328047 9.574137	1-O-linoleoyl-2-O-oleoyl-3-O-alpha-D-galactosyl-sn-glycerol is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are linoleoyl and oleoyl respectively. It has a role as an antigen.
18612	1.6147856 8.711011 -9.099222 -2.918776 1.5355592 -6.655029 -11.517932 5.6405816 -3.4126725 8.528904 8.657175 -12.446413 1.3711433 13.200941 7.971935 -4.06645 5.065004 -1.2125646 -14.721195 3.9611444 -3.9941487 -5.852337 -2.2834225 -3.2445374 3.316539 1.7093155 -2.6224246 9.331633 -1.5902197 -10.803972 -0.0097779 -1.1571513 3.9364948 7.25288 0.3748032 6.7555766 0.75144595 4.5317197 0.7399294 -1.4691464 -1.8930638 4.9885216 3.9853697 -8.878647 -1.3456166 -1.7356606 8.530555 -6.0568333 -1.3734177 5.726418 7.35683 -3.3113244 5.1901793 4.130258 -0.81264937 -1.6505749 -3.8437068 -9.222081 -4.7100296 -1.444724 4.3796506 -1.984192 -1.2469661 -2.8332279 -4.2000265 1.187619 0.43956393 5.75132 -4.105989 2.9062843 3.2091484 0.8083511 -5.79522 -1.6869416 -2.0118947 -2.4216168 -4.891324 4.5521297 11.048922 9.650436 4.4109335 -4.8804297 1.2099508 2.8464682 -1.7562927 -1.8712596 2.3542352 -2.1298957 7.036479 -3.931919 -3.2112215 -4.050033 0.5367569 -0.24061938 1.6019254 3.260313 2.0468693 -0.40092742 -7.661105 -1.1020138 -5.6576886 -8.470618 -7.2308507 0.17512614 6.3421283 -0.30566484 2.8808923 -7.747523 2.628105 1.574218 -6.1428895 -1.3816389 -5.163398 -3.340409 9.1789875 -1.7231617 7.874581 0.83078694 -0.7105227 7.563414 4.216501 -4.259469 -4.402999 -2.2119167 7.588371 -7.246048 7.9052525 4.4001637 -0.68110204 5.7411847 8.659877 2.9050007 -8.416109 0.86402386 6.0012097 3.167021 -1.7060841 -1.7226921 2.4447963 9.39581 -2.3289502 -3.0263128 -1.9187906 1.8274674 9.821922 -6.211096 -2.7915194 2.436085 -8.650327 1.2858431 9.023721 -6.892452 -14.417761 1.414108 -3.521484 -1.444737 5.5691895 1.7299298 -0.6791336 -7.822589 1.1954973 -2.6204967 -5.608186 -3.1787817 9.725465 -4.099106 8.39041 6.139945 -4.988517 -3.9349341 -0.5489845 -1.7749877 8.049835 -0.17328572 4.4591846 -3.6935754 5.3182254 2.1152637 -2.7537239 1.4239887 8.562329 1.6009059 -5.471141 -7.14704 4.538631 0.4548585 -11.3139515 5.16963 -0.61814487 1.8966846 9.263983 -1.948704 -2.5343668 -0.46883053 -8.028935 -3.356747 2.016941 -1.3376234 0.17467679 -1.707194 -0.6504048 -13.244053 -0.59493 2.4501903 0.29555222 3.660863 2.0941293 -6.401373 8.43903 3.392139 -4.5562882 13.986026 3.9942832 2.9672122 4.7869534 1.3225994 -2.005476 7.67467 -1.3444332 -6.7694516 3.2105117 -13.018963 -9.395289 -2.936565 -7.831344 -0.7099241 8.754289 -5.795275 4.307989 -6.066453 5.142943 15.479045 1.5329157 -6.2769246 -2.4064448 2.4719636 -1.169342 -0.19971767 3.666743 -4.3155646 0.65965986 -5.617008 -5.066825 3.3721755 -6.612506 -5.518083 7.3750877 1.1917652 -4.931887 2.3221314 2.0755062 8.244382 5.7571 1.4677482 -2.96127 2.3649082 3.319608 -1.8597074 1.1357557 -10.310455 -0.08959947 -2.5408218 -7.0247936 5.767235 -8.538583 -0.100852385 -0.66337657 0.64396983 -2.5405095 6.944119 1.0486646 0.08010889 0.5681685 6.5867896 9.071078 -9.362018 6.205434 8.578592 2.5542593 -0.15813914 -6.5571914 -8.276377 -1.7427549 8.951287 5.0616846 -5.566624 2.7523577 2.22129 3.2099319 -1.2671547 -0.6201703 2.1873975 6.4353175 -3.900097 0.45339155 -6.447115 4.441395 2.6292222 -2.733405 5.4298916	New fuchsin free base is an imine that is 2-methyl-4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-amino-3-methylphenyl groups. The hydrochloride salt is the histological dye 'new fuchsin'. It has a role as a fluorochrome and a histological dye. It is an imine and a substituted aniline. It is a conjugate base of a new fuchsin(1+).
73453	-0.16117872 7.3446927 -5.6997633 -3.4531918 -5.4222236 -10.587187 -10.233462 -0.012170322 -0.77077293 3.97526 4.767234 -8.644729 -0.6579482 12.327234 1.0534788 -1.0620215 10.46509 2.1507664 -11.582879 9.532838 -7.808625 -4.570697 -11.379472 -5.7104573 -5.684997 -2.853514 0.7452715 15.877464 -5.5410953 -7.700408 2.1160553 -3.769494 -0.32756874 8.429252 10.886136 2.6030023 1.3700442 2.7282367 -6.4720917 0.7952235 -1.6470195 2.993461 7.9488525 -2.7596836 -3.14898 -6.748895 7.276186 -2.8207557 0.77411544 3.7633865 10.413419 -4.3703556 4.4823184 2.0513039 -4.49465 1.9711863 -2.5408251 -0.656688 -7.19533 -3.7386453 2.4617674 -4.2225504 -2.742797 12.4382305 -6.043525 0.01563254 1.0778729 7.647642 -1.6389289 2.3958569 -5.0077143 7.533968 -6.1283894 -4.925607 1.7513006 -4.8205476 -8.132462 13.894836 11.01794 16.436209 -1.5747905 -1.0303382 0.15247342 14.763328 0.3099437 -8.495737 7.197788 -6.6115036 19.125254 -10.7999525 -2.046539 -2.2818203 -4.6629395 3.3552969 -7.197883 11.334099 -5.181291 4.098331 -9.164187 1.0876142 -2.445256 -11.102323 -12.452364 0.49906272 12.396011 0.82320887 -1.2913382 -10.298227 -9.090452 9.821597 -1.8960282 -7.078216 -3.718466 -3.4078157 16.479017 -9.790083 3.4605794 4.81853 7.8577814 11.168113 -0.662449 0.05617072 -7.372272 4.1015553 12.7217455 -13.527161 16.82909 8.53977 0.6224235 8.13186 10.869247 0.4676617 -17.613012 8.472415 16.951456 2.4736035 4.1518035 0.77193344 8.35047 13.765932 -4.1582437 -3.1948228 -1.0048798 5.314597 9.292118 -5.813504 -7.983111 8.444408 -8.025394 0.26581788 3.4970992 -3.107058 -17.382694 3.8192756 0.97342795 -7.045246 6.623072 3.0026596 5.043108 -10.399666 -7.390108 1.1272 -13.41171 -6.659865 -2.9002652 -9.878573 18.552906 7.0386996 -7.685889 -7.7211494 -6.586283 3.6727552 9.004559 -1.7803214 -1.5950016 -6.937625 0.6802545 12.09145 -8.740059 1.1744609 6.4366045 1.9585664 -7.4204273 -1.5446794 8.508368 -6.526112 -7.052958 9.319431 -2.103482 5.90697 13.84758 0.9694179 1.9150586 -5.227544 -3.169968 0.64198095 7.885645 -1.218675 1.9926684 4.898727 8.9279995 -9.869983 3.1507025 5.7450514 3.1681569 7.047588 8.4388485 -4.721645 4.9574924 6.7161365 4.6199446 2.2040248 0.25706357 0.8498909 6.650322 5.276463 0.24661991 -0.81229687 -7.52212 -0.8119003 7.3270802 -14.482423 -4.1288676 -6.1290994 -10.538128 -4.913738 0.7871961 -4.8544383 -1.8817458 1.4514729 1.2482847 3.777926 3.7703211 -0.97428447 3.3998902 1.1146231 -0.6434998 1.9051683 -0.39801416 -4.8315945 -3.0837064 -9.05998 -8.587675 0.34771648 -3.1151705 -5.6042666 1.7226402 3.5325716 -7.4391236 -2.389978 10.700965 7.709804 2.8152723 0.4256572 -5.951502 3.04028 6.0711985 -8.806508 3.0536556 -3.147028 -5.3576946 -1.9555527 -11.608084 1.5109078 -11.424851 -2.586284 0.53260696 1.9716126 6.0722647 4.327351 3.2672584 -8.036481 -5.3469324 14.418573 14.771831 -7.430105 4.2962613 4.122417 -7.9142227 -9.221952 -17.084202 -5.4019527 -9.495815 9.779499 5.1932707 -10.113175 -6.5895367 2.4569225 10.783314 1.8635958 4.5820765 -1.7088354 19.847157 -5.6864605 -3.6094673 -14.298933 1.6534246 -2.5688605 1.917768 9.235922	Ergocornine is ergotaman bearing a hydroxy group at the 12' position, isopropyl groups at the 2' and 5'alpha positions, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. It derives from a hydride of an ergotaman.
129900407	3.9509888 3.6349163 1.7592039 -4.0757823 -1.1553057 -3.1827378 -3.1522322 2.4280365 -5.4356046 4.2737784 6.5342517 -3.7223558 3.1803586 -0.09544057 -0.028616443 -3.8806787 2.041292 2.895537 -6.2638664 1.1770047 -2.311483 -2.9281092 -0.6826535 -6.267612 -2.677275 2.8340335 2.466123 6.2616034 -2.995517 -4.586935 -1.184732 -3.5242655 -1.6467873 3.1625445 6.772151 3.9858599 -0.68877363 5.2878933 0.37967163 4.471243 -0.18430945 -4.549364 0.2681995 -0.3314054 -4.0161653 2.81931 -0.41290614 0.25438824 -1.4843216 0.61683285 4.8882427 2.8888018 3.3526258 4.01435 0.839599 -2.879339 -0.18799114 -0.9063241 0.6312649 -2.2207954 0.3936176 -4.3746424 -1.1698594 5.959147 2.3540049 1.0240054 1.0631272 -0.8193298 3.0746496 -4.568928 2.9025574 -1.126905 -3.734343 0.27907634 -1.8898907 0.6956028 -2.130275 3.619785 1.2041044 1.6415701 -2.4097817 -0.6217681 0.39151007 5.4514046 1.0104871 -0.52922434 -1.6303415 0.58058953 4.967413 -2.953031 1.5872511 3.3716671 3.5151434 -0.690808 -1.6105971 0.4468453 0.0105677545 -0.098840065 0.9132042 2.1512055 2.856634 0.4959098 -3.1099398 -0.9552102 -4.792752 3.3070338 -0.08858313 -0.17008233 2.2814562 3.7298589 -2.4973946 1.1246649 -6.068054 -2.522513 -0.32136047 0.38135958 -2.3040047 3.241365 3.6674898 5.1278877 7.6633377 -0.6446534 1.1659439 -0.047989786 3.463335 -9.213682 4.5027714 6.160663 -0.7423339 4.1635685 5.8510838 -3.8637342 -3.0050323 2.1242776 3.809975 -1.8420337 2.1749477 0.055282637 7.638078 1.7677653 -1.7873397 0.598165 0.93047357 3.068128 5.315327 -8.33794 -2.3578959 5.106121 -3.0852134 -0.6235251 -0.92163986 -0.5040802 -5.065178 0.9721774 -0.22487143 -0.2141814 0.81903493 4.495529 7.471055 -0.6761253 -6.9906006 3.7920768 -0.85495365 -3.5799315 4.8479924 -0.9257419 1.8192164 6.293321 -2.7508392 3.3834054 0.4619714 5.3405046 -0.47432616 2.3066967 -1.1070383 1.2787306 6.7167172 2.2215111 -3.2547655 -4.3002706 2.2971482 1.2842736 -3.4663198 0.06686105 3.149117 1.4458416 -3.240305 0.034509435 1.3979226 4.0323663 2.0220082 7.29191 0.23004703 -1.0595254 0.6454936 2.95106 3.639752 2.3974335 3.274021 0.9574589 -1.3391039 0.5943899 1.2359885 1.1172284 0.35333005 -3.1639688 1.3706645 -1.8409975 1.8657911 -0.33468163 -2.21684 0.9033665 3.9374666 -4.612905 3.1384313 -2.7078047 -1.541514 -4.057819 3.5763485 -1.3620527 -1.5848914 5.1537323 -3.667734 2.5052495 -8.916389 2.0616102 -2.8925452 -0.733372 -3.0895827 2.4202976 1.6078604 1.4041932 -0.8613178 -2.5277004 1.625045 -0.6718065 4.5252867 -2.6040409 -2.8497095 -2.8735082 -1.0490255 -1.0355902 0.8018135 -2.0188527 0.5556317 2.5476475 -0.28113285 0.8703129 -2.790307 4.7588806 4.610909 0.65192103 -0.54553854 0.9364746 1.2910476 -2.6183462 5.34869 -1.790421 -4.336932 -4.0068965 2.701395 -3.7858047 -1.6815321 -2.6295085 1.1653885 1.9182844 3.3062875 -2.3319426 5.058781 -1.1844498 -2.9924912 -1.501433 2.1968684 2.6358616 -0.68485963 5.378199 0.07837927 0.8016254 2.8881583 -2.9553967 -4.5862217 2.5619068 -2.9797153 -0.22526562 4.3743076 3.3259728 1.5670097 -1.3959512 3.6409228 3.8202996 5.4915934 2.0306773 2.234793 -0.42110503 1.4075583 -1.8311431 0.9841345 1.425152 2.6110373 2.2025537	(3E,5Z)-dodecadienoate is a polyunsaturated fatty acid anion that is the conjugate base of (3E,5Z)-dodecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (3E,5Z)-dodecadienoic acid.
71668282	-0.38829032 29.119553 -5.5976315 -21.130459 1.4970565 -39.72998 -13.952018 11.188962 -3.9465196 13.132829 13.35964 -31.049826 -2.931851 4.980652 1.2257253 -17.505285 2.96889 -9.033059 -53.7949 23.194653 -23.759777 -25.133324 -16.784891 -25.24075 -21.272327 8.927243 9.316506 20.153168 -10.661506 -24.25277 6.7353196 -5.998663 3.4120445 31.674961 28.35279 10.127308 -11.878284 19.613058 3.9803505 14.686274 -19.088459 4.5818996 -12.683078 -4.032097 -26.03034 -5.9064503 5.8623567 4.410524 -7.1334276 31.225653 21.656807 3.7576172 13.962577 12.800684 21.29534 -0.8829082 7.5447526 4.2296023 -11.686703 -14.593414 2.7821555 -19.889557 17.207188 19.385609 -20.369333 7.482721 16.65088 15.858622 -7.4532003 0.28521174 3.9811013 22.130545 -37.189392 -3.0888975 -12.591845 -6.377544 -31.551336 13.877305 11.352552 32.335754 -23.190739 -19.730242 -12.214706 23.754177 13.706659 -8.886755 11.014368 13.002297 29.93519 -8.277818 -16.318113 -5.87673 -8.687415 13.887258 -7.084727 1.8391788 8.526064 -1.3303528 -9.4716425 4.7562113 20.877983 -7.1091475 -26.060608 -10.716138 15.636549 -7.9198375 -1.2915645 -0.20766729 -3.9724426 19.013065 -18.288397 -7.0517173 -19.346006 -2.5726826 30.046535 -17.351723 8.591577 16.109804 13.8471985 27.321848 20.03317 -5.903474 -28.98861 -2.388315 18.75009 -38.39431 50.318703 29.846357 -9.956161 17.998583 29.78211 2.2591662 -31.218313 32.378643 42.392643 -4.7462735 -2.765437 -6.025839 43.161465 20.176058 -13.891501 -12.854261 3.0926828 20.081327 43.54446 -33.484768 -15.336956 34.51578 -38.807926 2.876726 21.362564 3.3929286 -28.37521 9.765447 -3.9761608 1.7799255 36.846542 21.16163 32.29731 -26.187002 -31.154007 -2.2865653 -21.678812 -17.03477 17.159616 -22.776615 58.440357 19.884258 -14.20641 -3.1428905 -7.6875944 16.543945 22.909107 -2.4178617 -0.941044 -10.625055 33.14245 30.460447 -21.97864 -28.936514 5.2349477 -4.7472076 -18.885147 -0.81789887 21.216122 0.47930688 -6.410855 -1.8144677 15.643411 9.67704 39.759926 20.246637 4.575238 -4.073356 -11.354606 5.8720136 10.123212 4.224995 8.272872 -5.853045 -3.9354289 -19.148544 13.038669 26.739407 1.1725069 -1.7149168 7.392026 6.763112 19.223099 19.153465 9.500813 7.954415 3.3217566 1.520834 7.163468 24.710413 -13.247511 6.8064003 9.400677 -3.5660996 3.906638 -15.342055 -14.17543 11.941206 -34.87629 -5.416799 -7.886646 -7.2700777 -10.9713 11.090611 -3.8394997 16.263573 -13.624776 -10.036299 7.3324943 12.698307 22.490326 -2.2684326 -5.107242 -4.4301047 9.559695 -5.191447 -4.7589507 -5.1573305 11.97963 -6.9952383 5.24315 -6.956503 -8.924421 6.7983403 24.959324 9.844961 -4.7734966 17.266048 -4.069901 18.48234 18.134954 -28.051682 1.7675943 -6.1850142 -4.2179904 -22.660822 -9.277602 3.1268134 3.7450385 0.7533676 10.166432 20.547092 24.126781 -2.7188709 -8.869883 3.7910872 8.797903 12.080993 35.26522 -0.8454747 3.829474 -4.1109076 -0.86636806 1.4615269 -9.712908 -11.844679 -1.3548733 10.083975 27.80484 -14.065274 -0.926311 1.055541 15.729297 -11.448434 27.028748 -12.818531 27.774126 -14.216673 0.44842687 -39.2945 1.7756267 5.671509 12.941681 12.297052	Phleomycin D1 is a glycopeptide originally isolated from the bacterium Streptomyces verticillus which contains a (4'R)-4',5'-dihydro-2,4'-bi-1,3-thiazole-2',4-diyl moiety with a a 4-guanidylbutylaminocarbonyl group attached to the 4-position of the terminal thiazole ring. Like all phleomycins, phleomycin D1 can form complexes with redox-active metals such as Co, Cu, and Fe. It has a role as an antineoplastic agent, an antifungal agent, an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is a chelate-forming peptide, a member of guanidines, a disaccharide derivative, a bi-1,3-thiazole and a glycopeptide.
135563695	3.9699612 8.136166 2.926089 -8.065334 6.29166 -7.893785 -2.9802465 8.143645 -6.0966234 5.616708 11.649576 -10.442174 2.0453217 1.5703514 -1.0344521 -7.295247 -2.0721138 7.484499 -17.651129 1.1200212 -8.101597 -7.64761 -1.9586922 -14.644083 -8.029116 10.357608 -0.8931863 15.516849 -8.521526 -10.227106 -0.2254176 -7.1654973 -2.8736205 8.103309 12.418637 9.7852745 -5.1255603 22.222036 -2.745624 7.738088 -5.433329 -10.984114 -3.667006 -5.834507 -16.20563 2.255256 1.9477515 1.2454524 -1.0405712 5.5519304 13.024266 1.7778507 10.300084 3.733747 9.814656 -10.84371 0.7880213 -2.770678 -3.0904474 -6.7590446 -1.2725077 -14.096682 4.1493764 16.546103 5.920198 2.912626 1.3927445 -3.7040606 8.43342 -4.6694317 -0.21450311 1.3683072 -8.01008 9.537344 -2.0727 3.38318 -7.2282405 8.396685 2.6689253 5.76803 -8.860457 -2.857762 -0.2864938 6.9056807 0.9909341 -0.87844765 7.7309575 6.521131 18.276754 -6.733479 -0.14242014 7.89002 9.702897 -2.8349702 -3.4915237 0.268661 6.971182 -1.9003716 9.474527 9.443151 9.042908 7.1436253 -5.5776567 -1.8562839 -15.245462 4.589051 3.068517 -3.7517679 6.7472816 16.200651 -10.649692 3.773239 -15.058385 -1.5037122 6.057998 5.1301403 -3.3569555 3.9941182 7.604296 11.824374 18.060968 3.1515894 -12.005068 -0.45060706 6.146938 -28.335089 16.541842 18.52341 1.6584797 12.241801 15.940559 -10.208019 -7.8150973 7.8334265 10.814242 -0.24534218 7.3153214 3.5799584 21.032867 2.4432738 -9.354142 2.1371074 0.21682748 6.559652 18.454275 -20.611954 -3.4822695 18.979761 -13.682738 1.4787226 7.1305866 1.4506242 -13.855051 1.8837683 -7.4332185 7.5821447 8.039191 16.493553 22.903502 -2.4664896 -13.795582 6.468275 -10.596248 -10.709282 13.094681 -1.5816376 8.279225 14.118839 -8.577695 11.025884 10.957714 15.656093 -0.43162844 1.0770754 -3.4968557 -2.5295906 24.257484 6.4746537 -13.848293 -17.864353 1.9212729 2.9449637 -7.9090767 -3.3807232 9.687463 5.9714665 -5.0124116 2.9834633 5.790379 9.576158 7.0804358 20.885595 -2.1334317 -2.1726382 -1.4098879 0.66865766 1.3937857 9.240892 4.5560474 2.8091633 -12.994134 -2.6298614 5.3597836 5.170618 6.4055333 -5.509551 0.715261 0.20185572 2.1320806 4.0833673 -7.582902 -2.6435404 4.341022 -11.886794 -3.3513198 0.074039936 -6.9487906 1.8196489 15.658843 -3.8969421 -4.840745 8.67183 -8.090225 5.371825 -23.42359 -0.47471955 -7.9833026 -0.2704266 -5.961222 7.8475866 3.4222057 5.8535495 -7.4904 -8.587831 3.9140012 0.9194598 17.28876 -1.6580148 -8.147902 0.28836304 -0.19989273 -1.5232891 5.49967 -6.5307083 6.6251926 3.3713346 2.0082924 -1.6535077 -3.3725057 10.2932415 5.8767686 2.0341356 2.1317647 1.3502524 1.8629256 -2.629604 7.4576235 -12.108954 -7.6665 -5.798867 4.821948 -8.02968 -0.11252683 -8.77459 13.158786 -0.6767911 1.6254449 -7.9237285 10.070231 -5.2310443 -7.8743625 -2.9889467 5.7533712 1.532868 6.527587 17.129145 -4.225993 -10.055128 9.30336 -5.3893604 -3.8094628 -4.3753104 -7.895151 -2.7360506 12.74606 3.9555378 4.657548 -4.107087 7.7897115 5.372362 12.0154085 4.7724385 9.37927 -3.460733 8.717428 -10.535246 0.89167315 4.2233043 6.3577166 8.561669	1-O-hexadecyl-2-(5-oxovaleroyl)-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-oxobutyl respectively. It derives from a 5-oxopentanoic acid and a hexadecan-1-ol.
126456466	5.7213664 10.901655 1.8585863 -6.5188518 -4.0079384 -6.83851 -8.318954 0.9308191 -12.591833 9.212332 15.615053 -6.2499275 5.784111 3.9081123 2.924076 -4.7973986 6.917852 6.2561307 -14.168509 4.4159846 -1.8739483 -2.87089 -0.23480864 -8.809953 -7.445071 5.741747 4.9416428 13.287507 -5.136922 -7.2966948 -1.056304 -6.8875036 -5.4652405 4.695744 16.573135 8.299606 1.3299532 7.51393 -0.057446264 6.2170725 2.8933494 -9.323381 -1.5648307 -0.31794518 -8.345306 4.705913 0.0057909917 1.1860086 -4.1866617 2.7872407 9.943868 6.958561 7.7864275 6.7064867 1.8231246 -4.910114 -2.5941923 1.5556582 0.71432364 -5.2878985 1.426588 -9.280846 -1.913497 11.218742 2.7929726 0.86815596 3.919553 -0.23073223 5.707623 -12.835831 7.0941586 -1.4624712 -5.497685 -0.39566362 -1.9079695 4.3021984 -5.0406547 8.840006 4.712611 3.457324 -3.5179634 1.2333072 3.2810998 12.044091 2.3440118 -1.5641035 -3.8709443 -1.4486935 10.269969 -8.217603 3.0284593 2.710532 8.71127 -3.3496535 -3.5466542 1.1825529 -1.7163455 1.4351898 -0.49322286 3.146529 5.22233 -0.5587928 -6.4203315 -2.3040502 -7.611434 6.3776126 -2.4065886 1.5257666 5.093649 6.6201572 -5.7251153 -0.78265095 -13.171566 -6.488819 -1.264707 2.6909332 -9.756465 8.726581 6.9866548 9.878233 15.4361925 -1.328588 5.97589 2.128088 10.909477 -20.104753 10.513133 14.701823 -6.7662 10.906376 10.465198 -7.6542807 -4.980332 1.8096943 8.883273 -6.138943 3.5769012 -1.1130184 12.496129 4.7890387 -1.4609456 0.12653737 4.333424 6.0467243 8.9636135 -15.869654 -3.2828405 9.359998 -7.245696 -2.4484372 -2.7261138 -3.0543914 -12.1602335 2.6486218 -0.6821883 -0.42884657 -1.94231 9.10837 14.305085 -3.3710413 -11.584078 8.793106 0.8600473 -5.4037175 10.74761 0.65200865 1.4515402 10.9258 -2.8189213 5.6229906 -2.0343556 8.994296 -0.9931418 4.289122 -0.8072769 3.7898054 12.252285 3.0589273 -4.7039633 -4.456326 1.8217981 3.5611238 -6.767475 -0.82179713 7.319414 1.8532935 -5.8418045 -2.2782967 4.3068585 7.540263 2.9050946 11.798715 2.0693252 -3.095805 4.0852294 7.7848186 8.524725 3.2199795 6.6399345 2.5760481 2.3896337 2.949806 1.8008834 -1.3252652 4.372586 -4.822652 1.2580911 -7.4758515 5.2110243 -3.8445926 -2.8358774 3.762745 8.850557 -9.196944 5.536294 -4.8072553 2.8035161 -9.35837 5.3130693 -4.2928157 -3.3754272 10.42135 -6.0046835 3.8858879 -16.400719 5.5297084 -9.115956 -1.9215624 -4.8483386 5.8030005 6.0620804 2.0415337 0.9898905 -5.754532 5.0414634 -1.6746024 9.011669 -5.2898445 -8.792549 -9.592531 -3.4633071 -1.6519135 1.7121373 -4.68013 0.1840263 6.29604 -4.659834 1.3750916 -4.8460026 13.128564 10.257395 3.29611 -0.7157297 2.8988626 4.6525283 -7.0615635 11.757523 -0.6476809 -10.449179 -6.7390237 6.9377174 -5.3709726 -5.0165114 -4.868551 1.4383119 4.243782 10.090361 -3.3420954 9.770526 -2.6110084 -5.424037 -1.7508708 0.052206755 2.7908516 -1.8316638 13.61566 1.133951 4.198258 7.8963084 -5.5369873 -8.678433 8.966698 -4.6311135 3.9886277 8.315858 8.944682 1.0469168 -4.843716 7.962535 8.467861 5.582977 2.5927272 4.9667735 -2.1628213 3.2410002 0.19675949 0.72828996 2.6079757 1.6160293 0.81735027	(14R)-HDoHE(1-) is a 14-HDoHE(1-) that is the conjugate base of (14R)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14R)-HDoHE. It is an enantiomer of a (14S)-HDoHE(1-).
25244585	1.2637804 2.1906254 2.207788 -2.5239623 -0.9004521 -4.54794 0.6778391 2.84873 -0.891879 2.497253 4.408389 -4.0281234 -0.41460344 -0.7594962 -1.8358858 -2.4840143 -2.6932154 0.25754178 -2.5143151 1.6325161 -6.2118964 -4.1974077 -4.7966704 -3.2070498 -2.0111659 2.4177613 0.67019707 1.4211398 -1.2244276 -2.9473686 -1.5643313 -3.312207 -0.18386999 2.1003318 3.2581031 1.2163031 0.15045217 2.401171 0.1802902 3.9390826 -2.5215638 -2.7851975 -0.9570895 -0.45187744 -3.078502 2.508931 1.5898687 -0.014694251 -2.7379582 0.58924574 5.8466425 -0.88518727 1.9709119 1.7260933 3.33664 -1.3023082 1.7285107 -1.4758745 -2.7533448 -0.2213728 0.42778465 -1.7213131 1.9019321 2.2058058 -1.0903229 2.3238957 1.4053131 -0.21862198 1.6375548 -0.8022653 0.4009253 2.1414447 -4.0730157 -0.3302498 -2.191781 -0.16756219 -2.8612602 -0.7193508 -0.44171762 2.0773432 -2.2735548 -2.7843025 -1.069479 0.19771498 0.46967313 -2.2806878 3.010182 3.779598 0.75566924 2.450516 -0.63467634 1.3620884 -0.30531698 0.036980852 -3.837106 1.7515241 2.3721206 -0.8425487 -0.043061867 -0.2732554 2.4149497 1.98064 -2.5491211 -1.5797789 -2.4281442 -1.7802286 0.28266165 -1.2871708 0.6762535 3.2575243 -2.8396733 -2.3253222 -1.7681261 1.3894889 2.9250538 0.27656814 1.083955 -1.5572268 3.020023 1.0081762 4.0635386 -0.37733126 -5.0563884 -0.8147521 -0.18811433 -3.1542032 4.456196 5.0564537 0.62965107 0.71205795 4.1078663 0.20539398 -3.0815644 1.5550618 1.7161541 0.34777233 2.6487167 -0.5888444 5.67663 -0.9057702 -0.18864322 0.07024588 1.1317744 4.048825 4.2549677 -3.7438061 1.3429905 3.8600395 -1.2561195 1.0365723 0.54505336 1.8091233 -4.990249 -1.9637077 1.5045118 0.86706704 3.7357423 2.6874526 2.1014662 0.70255595 -2.8135836 2.1379435 -1.8985825 -3.1402097 0.82751673 -4.7811384 3.3845747 1.1778756 -4.5430984 1.9875082 0.98945004 3.4617577 0.5555662 -1.1004668 0.23921806 -2.2969916 5.468412 2.3409662 0.38829565 -5.0709343 2.5251722 1.1169142 -2.2507672 -0.23539667 1.1383662 -0.5723923 -1.7411754 0.56098366 2.3704884 2.0176969 3.364047 6.499523 0.105022855 -1.748174 -4.114801 0.96079457 0.7577075 0.84604144 -0.35436222 -0.28326163 -4.9294877 -0.6572902 2.265009 3.4046497 0.7589272 0.21869048 1.5073332 0.9923464 2.848733 3.5138934 -1.0433512 -0.69143146 -0.96804833 -0.08860086 -0.06039588 -0.037613988 -2.524191 0.5446333 3.185837 0.49637932 -0.8148782 1.0969918 -1.6153016 1.4154145 -4.34377 -1.6661209 -0.97945005 -0.7945984 -2.987258 1.7773275 -0.98638225 3.2860305 -2.434134 -1.1435113 2.6485348 -0.8911089 3.0218503 -1.6538999 0.5503241 0.85970354 2.5546944 0.59193945 -0.6234245 -1.9778998 2.4740171 -2.1243064 -1.3524624 1.8178465 -2.25064 0.94406164 2.500787 0.998145 0.83458805 2.3218598 -0.43985274 0.65940404 1.4493761 -4.599582 1.6707866 0.31154713 1.16036 -1.1385094 1.0490352 -1.1063983 2.3700366 0.9026493 1.9648511 0.13451469 4.039099 -1.2885119 -1.0450952 1.7397348 3.1980417 0.506959 4.531494 -0.06467347 1.9845016 -1.9703846 -1.6058182 -0.86135375 -0.0901662 -2.1394897 -4.2939353 -1.0244355 3.837755 -1.0124458 0.008382123 -0.41491622 1.0663569 -0.012677453 5.7146087 1.1183976 1.29884 -3.2701144 -0.3261435 -2.591281 -2.113125 1.4200187 3.4251099 1.4165568	Phosphinothricin(1-) is conjugate base of phosphinothricin arising from deprotonation of the phosphinate function. It is a conjugate base of a glufosinate.
441671	-3.4609613 11.157846 3.0121317 -3.8276758 1.7170091 -30.430819 -4.6646013 1.1577017 12.61875 4.7951965 6.7984776 -14.181565 -9.416493 22.228794 15.037081 0.3403054 12.145042 -8.054477 -39.671764 17.829529 -9.729234 -22.76342 -9.173391 -12.775065 -8.677463 3.1152444 0.78301275 15.67144 -0.13161647 -6.4072056 2.8087857 -1.6543565 9.269612 13.097853 19.28262 2.6979194 -4.4909873 12.449088 2.2134566 -3.6717968 -16.693174 4.6213965 -2.2458203 -5.5376644 1.2677782 -1.6741958 8.857218 1.6778353 0.91244406 31.837563 13.844262 -3.2846875 12.984204 4.3609905 14.108159 4.612031 -12.272242 7.517054 -6.494135 -2.3812058 0.0010579675 -12.511188 -2.9195848 8.522752 -5.823327 -4.2787995 4.977278 6.372798 -3.7104123 -5.400269 5.56273 3.9318817 -9.274583 7.0000253 -1.4537168 -11.467215 -25.214678 25.346476 8.334533 9.378715 -7.1095133 -13.221954 -4.77221 1.8629786 6.1076183 -3.9289055 9.145733 -1.1448157 19.338997 -9.565614 -1.4378206 -10.712771 -1.341161 1.1306123 0.88740355 -3.7909544 10.934849 3.5974705 -6.3360724 -3.352116 11.64423 -9.459783 -23.305958 -3.8077326 18.498838 6.406666 -1.8314625 -2.1976337 5.5313573 1.144419 -12.909887 4.595864 3.208548 -2.8162603 27.059221 -16.128006 -4.0595355 3.7434008 15.509421 15.49616 15.87592 3.2356403 -19.567965 -7.5528417 15.099854 -29.452188 19.567076 16.163868 -20.722824 9.076438 -0.3497972 5.1679068 -21.14901 13.048417 35.588253 13.162573 4.7910895 -10.079634 19.173096 22.586784 -12.426177 -1.4423516 2.1467454 8.431258 34.558117 -14.85627 -10.2108555 16.65376 -19.934011 4.2439895 20.67284 1.0396452 -24.349339 6.28445 -5.374502 12.892585 26.682583 11.33987 18.431046 -13.911082 -21.610245 1.5978032 -9.023971 -3.979254 15.42692 -5.4734054 42.063076 11.589263 -10.644701 -6.3952084 8.413241 14.402497 16.370823 -6.847354 -0.23454718 1.6276278 17.374996 12.051256 -8.234281 3.824242 -8.247046 -0.7231672 -22.31611 -4.087276 6.6679153 -6.1158533 -0.059332147 -7.5137787 1.4052447 0.35180143 12.591579 4.563151 3.9237835 8.261023 -7.633095 8.266837 5.9753847 -1.5928818 0.13397908 -1.3417591 4.5312343 -10.096522 9.593797 15.648944 5.229717 -2.2680225 -6.0635366 -1.2163882 4.5001917 11.161631 0.9335183 4.093535 -9.85223 -4.682675 -1.7690623 10.073229 -2.375029 5.165774 4.081746 -12.570211 0.516297 -11.858705 -5.8968763 7.9576273 -9.195669 -12.902755 -3.111339 -0.82685214 7.53979 -3.0034163 5.9762187 11.717032 7.5564847 0.96022844 -8.161335 0.24465655 9.57384 2.5129848 -14.363521 -9.62763 -3.4388096 -10.243511 -6.7272043 -0.23269019 13.195208 1.357463 3.5350327 -8.677221 -4.360223 -0.44536898 3.3786738 10.629725 -3.7996461 9.03008 3.4512863 9.860573 2.635067 -23.674732 -6.0680914 -1.6351794 -9.5524235 -11.304234 -1.9341354 4.0981655 -6.7256856 -5.065246 7.208954 5.056087 9.515211 5.2410345 4.89013 -2.1495774 -1.076521 13.005368 26.597364 13.760402 4.257462 -1.6553571 10.211902 6.7272787 -6.12241 -12.661993 -3.0071943 6.559032 16.538555 -16.08066 -2.7399533 -7.2540727 20.132225 5.6884685 3.1065483 -5.5344877 26.664066 -3.033122 7.8505054 -19.608894 1.5476898 -9.500432 11.314395 7.2827425	Cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) is a trisaccharide derivative and a xylosylgalactoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine.
6441681	4.38821 6.2866187 1.1992927 -5.637174 -0.3093133 -4.77183 -4.793812 3.8574548 -6.8564596 5.082253 7.8817782 -6.0157375 4.2720466 0.76188546 0.5643887 -4.5875483 3.1676822 5.638447 -10.208497 1.564292 -2.1151319 -2.8308342 0.071210094 -9.606423 -3.9543357 4.151103 2.4466856 9.731935 -5.0678377 -6.1555576 -0.61742365 -3.3621383 -1.7002614 4.8533745 9.547896 5.978475 -1.6157387 8.289778 0.10012088 4.5368924 0.28520346 -6.053244 -0.65263486 -1.9737095 -7.7058277 2.6731887 -1.6453359 1.948572 -1.7034405 2.3405516 6.2597966 4.2179646 4.9126797 5.3827667 1.3018086 -5.3665614 -1.1121273 -0.6700431 2.0802104 -3.7760186 0.08833808 -7.6358495 -0.7149345 10.343056 3.5931518 1.2941897 1.138878 -1.2422528 5.031587 -5.851097 4.1327667 -1.0902315 -5.1116886 2.860819 -1.9508696 1.0366164 -3.784171 6.948391 2.7334948 2.28563 -4.0857453 -0.32234237 1.0514437 8.272031 1.3627734 -0.7259086 -0.86050165 0.9084922 9.9271755 -5.6289334 2.8506303 4.1963196 6.592388 -1.0182617 -1.1600077 -0.37681302 0.3094092 -0.8166485 2.7505028 4.1129236 3.9643319 1.8015394 -5.004082 -1.877641 -6.722843 5.823705 -0.13172318 0.6016506 3.7672496 6.4993043 -4.2384 2.4589925 -9.274891 -3.5582743 -1.5688424 0.6177108 -4.74457 5.28377 5.0484424 8.328943 10.800259 0.7118414 0.46896708 0.2689864 5.5691366 -15.035341 7.123935 9.80458 -1.4289262 6.9541054 8.643383 -6.252594 -4.067046 3.0495906 6.6349874 -3.301383 2.4125268 1.1631792 11.532214 2.6382709 -3.8124979 1.5360382 2.0501068 4.1771793 8.537331 -14.053541 -4.725508 7.9479055 -6.662727 -0.5884154 -0.43000033 -1.452875 -8.04529 2.9941509 -1.0694277 0.80452514 1.8785173 8.767245 12.998213 -1.4399732 -9.803854 4.906658 -2.4305408 -5.471874 7.126712 0.3381796 3.996619 9.208557 -3.4367955 5.3714786 2.4434419 8.163398 -1.193866 2.5499034 -2.113887 1.7019122 11.813104 2.679277 -7.252805 -6.224689 1.9969847 0.9236597 -5.611161 -0.35331744 6.22636 4.056901 -4.4874825 -0.43023592 2.649619 5.8698425 2.7762697 11.2934475 0.46637994 -2.4419441 1.6426077 3.6717474 4.955506 4.0132933 5.5055914 2.3424156 -2.4207263 1.2675761 1.837678 1.3546811 1.2009846 -5.232709 1.0559453 -3.225963 2.327216 -0.8791194 -3.2602162 2.2014873 5.6339555 -7.9760523 3.8899024 -3.9040902 -2.2583327 -4.7198806 7.3235946 -2.6575823 -2.8825305 7.9418163 -5.2054787 4.2682424 -14.071846 3.3585536 -5.4115243 -0.008754391 -3.8198926 4.966142 2.6454272 2.2175713 -1.0892707 -4.405236 1.585752 -0.5998365 7.7742124 -2.3299189 -5.370218 -4.672901 -2.600234 -1.9852717 1.5155343 -2.5850098 0.78530985 3.8241472 0.0854054 -0.86598825 -4.000154 7.843497 5.759481 -0.008156236 -0.9722827 1.2086418 2.3823245 -3.6297195 7.6340294 -3.8969502 -7.1382146 -4.8618646 3.00751 -5.6147656 -2.2312303 -3.5891285 2.9547765 2.104486 4.8899055 -4.249536 6.2420387 -2.3382921 -4.8043723 -2.720881 2.1901786 2.6308205 -1.0522966 10.260406 -2.304619 0.08032629 5.233545 -4.2751174 -6.64474 3.7222686 -3.3895223 -0.5977676 6.4497533 5.3902392 1.2754164 -2.8034773 6.1770825 6.2753496 6.029 2.5552907 3.836995 -0.12585832 3.0293927 -2.5593374 2.788881 1.194165 3.27819 3.3480544	Colneleic acid is a long-chain, divinyl ether fatty acid composed of 8-nonenoic acid having the E- hydrogen at position 9 substituted by a (1E,3Z)-nona-1,3,-dien-1-yloxy group. It is a divinyl ether fatty acid, a long-chain fatty acid and a straight-chain fatty acid. It is a conjugate acid of a colneleate.
16760207	-1.4000167 3.9085088 -2.1890798 -3.6188247 0.45669886 -7.6582026 -4.5074506 5.7337008 -3.517624 2.89385 2.7492678 -6.347823 0.85355526 4.140402 2.1995616 -2.5311046 2.503439 0.6743728 -8.9439745 2.5103297 -6.1518507 -2.5121791 -0.6854122 -8.26582 2.2883537 -0.15365206 -0.9224374 6.797325 -1.830098 -4.9089103 -2.688363 -3.4015872 4.4000483 3.2068257 0.02440111 4.2569475 2.1365607 3.4845552 -0.15682909 3.1006825 -3.7045586 0.7389269 1.0431088 -4.202154 -3.876296 -0.8105774 6.0710196 -2.1303053 -2.585865 3.0845227 6.656662 0.15376554 4.1603055 5.2397523 -0.89863306 -2.1585915 -2.264095 -7.0876117 -4.118061 -0.44614896 -0.76198685 0.8876964 -0.3918528 -1.2046844 -2.2545722 3.08214 -0.025978675 -0.5514451 -0.73874253 3.7030919 1.6259573 3.0366554 -3.5422451 0.10811323 -3.1906567 -1.1504201 -4.236132 2.4422646 7.391554 6.3158736 1.726351 -5.783422 -0.1806217 -0.46989873 -1.404932 -2.0070171 0.573094 0.9637265 3.9456692 -0.6408998 -1.3334109 -4.0423117 -0.53342545 1.2485133 -0.55189776 1.6113226 1.4307698 -1.9973009 -6.061242 -1.2184634 -1.346668 -2.7180865 -6.0761924 -3.82191 1.9976616 0.28742433 0.95914114 -4.4752417 2.5524542 1.8135079 -2.9853582 -3.550602 -5.2908726 -1.5083722 6.35272 -2.2060447 6.470532 1.1784078 2.3168051 5.491428 2.543307 -3.652729 -5.8465486 -1.9800313 5.338715 -4.75756 4.755796 5.672008 0.3466949 2.4216912 7.120582 -0.7459836 -7.7812614 2.696371 5.381825 3.1535246 -2.071458 -5.1130896 3.7243872 4.5399275 -1.9368138 -0.98131347 -0.4309082 4.5526414 9.070511 -5.854416 -0.78922826 3.1052203 -6.280985 2.0685685 7.523971 -4.5102577 -12.029853 -0.2663942 -1.4760743 -0.09681871 5.6342587 -0.480863 0.8272181 -5.2882276 -2.0115075 -1.4580207 -3.3012023 -3.6728733 4.7650833 -5.3542747 8.244382 3.8980896 -3.2346265 -1.8104202 -0.3032307 -1.0088598 7.541064 -1.4851277 4.880313 -3.0521092 4.1604905 -0.18176535 -3.1138258 -1.5121968 9.03826 -1.1085181 -3.4435635 -2.6864383 4.6775007 -0.1347146 -7.1750264 2.4834466 -0.5904682 1.1743386 8.32356 -1.0702627 -0.500372 -0.83517814 -8.489827 -0.75106204 2.387687 0.3880044 -1.3070372 -2.4024355 -2.5627053 -9.439712 2.7600317 2.8986118 0.86788446 0.62205297 1.3286549 -1.9682721 6.5775857 3.5959997 -3.7137184 7.838488 2.346282 2.1662855 6.0601244 0.53662205 -3.6301193 1.7547189 0.69618905 -3.0134223 2.8023405 -6.6203265 -7.4945292 0.3417993 -8.424946 0.8450776 5.644212 -3.2709723 0.9792956 -3.8517501 2.6388705 8.213309 -0.43322027 -1.4299875 -1.2061568 0.74759996 0.45235187 -0.86311054 2.0200367 0.75876224 2.787836 -4.724076 -2.9331303 1.2074288 -0.60021317 -3.8405893 3.9690354 2.369068 -3.667281 3.57747 4.0554447 5.3773293 3.303651 -0.08179483 -4.9031334 1.0496632 4.167455 -5.815011 2.1639223 -7.0223117 -0.14715633 -3.406002 -3.096257 2.102827 -6.1002417 -0.34864902 -1.4494698 1.6325362 1.6250154 2.8659985 2.0438828 -0.48584887 3.9447064 10.040889 9.447258 -4.8873224 3.4790516 3.7067883 -2.7128313 -0.8141901 -6.8864994 -7.1669197 -5.46285 2.8294113 2.425165 -4.2327037 5.2001486 -1.4623208 3.7036767 -2.587958 5.0086875 1.3423328 5.9794827 -4.4288783 1.5023227 -4.0220976 2.4701445 2.045952 2.7819865 3.7833476	Bromfenac(1-) is the anion formed by deprotonating bromfenac at the carboxyl proton. It is a monocarboxylic acid anion, an organobromine compound, a member of benzophenones and an aromatic amino-acid anion. It is a conjugate base of a bromfenac.
5315307	0.3134161 8.182973 -7.7017984 -2.8623195 -6.7435617 -6.6151037 -5.855659 0.8969696 0.7995062 2.0646598 8.853872 -10.506987 0.14839718 18.953106 5.914689 -3.7391708 10.794455 -1.1025975 -16.4298 5.475019 -2.8701904 -9.613552 -2.2991219 -4.2629266 -3.6225858 -0.8160765 -0.82186484 16.393156 -1.932189 -7.433648 1.5462054 -2.8370235 3.9205785 8.938427 7.1308284 5.639383 1.0647796 2.4453433 -2.0097067 -3.6436455 -0.96906185 3.7524335 4.0035 -13.138524 -0.85205877 -7.450764 8.8787 -6.37688 3.130467 6.183913 9.518323 -3.584424 5.5072465 7.38419 -1.4808811 5.6729383 -5.511972 -5.2569137 -5.0485716 -2.458233 0.6855267 -3.6909566 -5.548173 8.124913 -2.8463776 -1.1243248 4.0511637 9.466216 -2.6422198 2.9366376 0.59800065 1.215887 -6.145337 -3.3761604 0.8090993 -5.55792 -8.3943 15.732732 11.693907 13.010349 1.1411614 -4.6384325 1.0521274 4.966518 0.05445975 -3.671227 -0.8546363 -9.422706 14.30536 -7.1435256 -3.1254232 -6.1846395 -0.400645 -0.85391086 -0.87865376 7.971466 2.323148 5.9738536 -6.1130085 -0.68293303 0.26374233 -16.78113 -10.753836 -1.4712722 7.3302517 3.8758218 0.18785448 -7.228714 1.3385522 -0.2988713 -4.947601 -1.2567229 -6.9941125 -6.1827154 9.319761 -4.7189198 2.5907307 -3.2537491 3.7005765 11.403613 4.2179766 1.2364514 -5.363071 -1.5070515 10.894192 -13.948037 11.398847 2.718588 -4.2713284 6.2096725 7.3225093 -0.8629788 -13.322914 1.6927707 14.753886 6.1784563 0.41082206 -0.35294488 6.239744 13.95574 -5.9534144 -2.1685312 -5.6734724 6.0123982 11.547478 -8.644825 -6.2531495 3.9214506 -9.3520355 -0.9811486 7.1217637 -7.258848 -24.652702 6.4490776 -2.155703 -3.0053582 6.492563 2.8204334 -0.012820613 -12.949807 -3.532609 3.8813982 -3.211525 -5.5095644 4.816823 -2.0103712 15.912902 9.625903 -5.7346287 -7.6120186 -2.0333462 5.0965796 6.728621 -1.8520913 -1.6287285 -5.381424 3.7479699 4.6828866 -4.244653 4.010128 3.8239205 -0.2827593 -10.825282 -5.8230295 2.5055575 -3.465423 -12.002962 7.9583635 1.2572892 1.6015861 4.8638244 1.9688176 1.2903225 -2.8789537 -3.552431 -3.6671727 7.221479 -5.40956 1.088825 1.331089 2.5607386 -10.448972 3.381672 9.1099205 0.29847413 1.3998742 1.1708679 -6.514052 7.6438236 2.655643 0.31513864 8.59027 0.27099732 -3.2318316 4.5432615 1.3566972 1.3875884 5.857512 0.34143132 -0.8599381 5.00132 -13.393787 -5.8498316 -0.28906447 -8.666367 -4.498325 8.412604 -5.4017878 3.1049786 -3.3933108 8.462741 11.752451 6.010455 -4.5455704 -0.560299 -2.026272 -3.2840872 -0.7473161 0.29491383 -7.7301345 -2.5552301 -7.922454 -9.358923 0.421195 -1.2075393 -3.3623648 4.2213655 0.75239277 -4.20476 -2.93608 2.4844198 8.997224 4.2219944 0.49937773 -2.6276107 1.621783 6.360041 -5.3014374 0.6872093 -7.035778 -3.583961 -6.0233316 -8.376434 4.4013424 -9.199129 1.8351026 1.1771092 1.8282684 0.51515263 4.254442 5.044349 -5.1935053 1.8948187 13.644611 9.259381 -4.396445 6.717895 11.459041 1.6000664 -4.4001913 -18.981792 -6.940095 -8.97611 11.545986 8.096731 -7.51807 -1.8836195 1.7184271 12.775113 1.4526128 1.4622315 1.2948253 14.379163 -3.6348171 0.57135904 -11.524597 3.940363 -1.1809877 0.103850156 8.820307	BF 4 is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the S,S-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, an extended flavonoid, a member of phenols and an ether.
49866637	0.42459393 10.259741 0.67148685 0.66961104 3.796904 -12.657635 -2.0804973 5.2746644 6.2634845 4.1709385 2.939651 -6.9031763 -2.7430997 9.427483 4.5433693 -1.8324453 2.5195527 -1.1441349 -17.063955 7.3635173 -6.3817277 -6.994087 -10.759849 -2.571924 -7.2150292 1.7151657 -2.3070238 4.515721 0.45771956 -6.1699047 1.0835572 1.1366838 4.4310403 4.443902 11.030655 0.9780343 0.8346695 6.242152 2.4809763 -3.309223 -5.817569 2.738359 -3.7539454 -2.4576476 -5.571842 1.0148356 3.1838925 0.7177608 -0.212838 4.6074944 6.404848 -3.0055628 4.9221363 3.605158 6.8640494 -3.0603688 -2.7495244 -1.2175679 -5.6121325 -4.7590117 1.2511508 -3.3485174 3.151886 4.504977 -4.4601145 1.0783442 -1.0931445 1.779163 -0.5947581 0.08320224 -0.19651243 2.4670632 -8.384954 0.48735183 0.055197753 0.6468489 -9.7074 6.3470397 1.4358512 4.6391983 -0.22576231 -4.273302 -0.5874889 3.0897353 -2.6595268 1.1954982 8.219828 0.87403333 4.439921 -4.198258 -3.1216493 -3.2072496 2.0542545 -1.4496796 -2.1407976 -0.10104226 6.3128276 -1.1625503 -0.26178843 -2.5899065 3.9900832 0.8793968 -8.687374 -0.15295891 4.144123 -0.921303 5.296816 -0.20580599 2.8095686 5.557731 -4.0319157 0.026400939 -1.3615674 -3.6682568 10.7464905 -3.6104603 1.5915428 0.47337598 8.059513 6.649294 8.18649 -1.3947413 -13.405557 0.8852464 6.1688886 -9.358195 13.626284 5.229314 -2.960356 7.638328 3.4698622 3.1770778 -9.283247 8.810662 17.013279 2.441514 4.9061213 -4.158797 10.338177 10.490981 -0.65294564 -0.3310843 3.8033192 5.511249 12.69991 -4.9284296 -4.3988085 11.043839 -10.961844 2.485079 9.363913 1.6738172 -14.493588 -0.29902926 -2.2303548 2.425111 11.960878 6.0753613 10.4893 -6.229764 -4.5705533 1.149655 -9.288252 -1.7455461 4.4296956 -6.9637113 17.478512 3.4914207 -3.8237004 -0.9132676 3.6944215 2.454345 8.28829 -4.629512 1.0277112 0.016047068 6.2066264 1.7234777 2.8897452 1.8258382 -2.2786853 -1.6478492 -2.9593992 -4.7340865 7.2724447 -3.515388 -0.011039851 -2.8667886 0.06482692 -4.295176 11.233763 3.3440912 0.21748713 0.31805247 -2.5778465 3.4476557 0.29548523 -3.0342793 -2.2100103 -2.2055557 1.3343407 -5.462271 6.5171075 6.6977973 4.1591954 3.4340825 0.88394606 -3.487916 5.8406644 6.596292 1.0833899 4.3464046 -0.52468085 3.4300468 1.0188358 5.861635 0.45211053 6.4763384 3.6963406 -3.4529872 -1.1795455 -10.147995 -2.63175 3.243229 -4.4674506 -6.986705 -3.0323873 -3.6603677 4.3535957 -3.5079112 -0.6257971 4.852332 0.36368755 1.3595605 -2.3301759 -0.6736378 5.6603584 -2.0594833 -3.0905058 -2.7831469 0.44595474 -5.6691008 -4.3492556 -0.29935533 5.829316 -0.5538442 0.9300117 -3.5116124 0.53477687 -1.8192986 3.5881565 3.7664256 1.6518662 2.542968 1.6862069 6.0077076 -0.67348325 -12.365383 -2.9056501 -1.8261828 -5.024918 -3.7267478 -1.5874205 2.1845942 -0.069330335 -2.0642142 3.0847943 2.9984212 1.6416919 -0.23252931 1.1787081 4.0897703 4.2241044 -0.30867457 11.195179 4.2728767 2.8772702 -4.215645 0.09647656 1.7698659 3.578463 -5.244784 -3.0947468 1.0620556 3.8682845 -9.075512 -0.39253962 -3.2361536 3.5087278 -2.5915108 3.665719 -3.2475064 7.280878 -2.915778 2.1568823 -6.282008 -3.0134122 1.9956542 4.0043626 2.4382024	Adenosine 5'-monophosphate(1+) is an organic cation that is the conjugate acid of adenosine 5'-monophosphate (AMP) obtained by selective protonation at position N1 on the purine moiety. It has a role as a fundamental metabolite. It is a conjugate acid of an adenosine 5'-monophosphate.
74413607	0.6429797 1.5106378 1.4487996 -3.3970306 -1.9038718 -4.577029 -0.8270653 1.3460019 -0.33732232 1.8337426 3.2500768 -2.5893984 -0.20111857 -1.5468869 -1.5774236 -1.9950955 -2.051116 0.306314 -2.6004622 0.11018115 -3.1666014 -3.4379964 -2.9252033 -3.5619416 -1.1375859 0.6269295 1.4340137 2.4714205 -0.6872192 -2.8396685 -0.32915136 -3.7991514 -0.68769205 1.8560525 2.9037392 1.0707846 -0.45406458 2.834438 0.99811655 2.9761734 -1.3886212 -1.2110522 -0.120862104 -1.3254015 -2.2007327 0.7395703 -0.0067565143 1.3487467 -1.4321891 3.0091448 4.8341565 -0.6893198 1.6229758 1.8760893 2.2458494 -1.098413 1.4114746 -1.0170792 -1.2489282 0.003743276 -0.09436718 -1.2866361 0.9565073 2.2385411 -1.9044151 2.4430175 2.0010788 -1.5586064 1.724954 0.4039724 0.9189075 2.0541565 -2.9042032 -0.07646924 -2.745806 -0.047569662 -3.5852928 0.780059 -0.26720175 2.460808 -3.2331426 -2.3941042 -0.76626015 1.3395009 1.6703475 -2.2692742 1.1672472 2.9254498 1.8745166 1.3620867 -0.6653873 1.1452427 -0.5794656 0.9822715 -2.5273483 0.5298578 1.6527795 -0.8042606 -0.5281459 -0.4382288 1.8986996 0.3378766 -2.0955722 -2.0553675 -2.31031 -0.56604826 -0.43008468 -2.1341856 -0.2692827 2.641683 -1.4647466 -1.585896 -2.6882994 0.8070012 3.0661318 -0.72975516 1.090592 1.0558991 2.38753 2.122313 2.530405 -0.31183547 -1.8813934 -1.1896036 -0.2097053 -4.1365085 4.195845 4.7614665 0.18854137 1.0866529 3.7420464 -0.23079306 -3.4959352 2.398884 2.3717694 1.3976662 0.71443266 0.30750299 6.248686 0.33733755 -1.3064421 -0.5407166 0.20556375 3.611543 4.208564 -5.0345125 0.3961234 2.9888594 -1.4068142 0.8019136 -0.112159714 1.7178981 -3.770037 -0.45448488 1.1895517 0.5661494 3.5370147 2.1602433 3.2989643 -0.344357 -4.78865 1.3261615 -0.7103226 -3.7163458 1.0166613 -3.727588 3.8084533 2.2754362 -4.7124066 2.8693166 1.7723658 4.0312185 0.4573859 0.06591393 0.17199995 -1.8304963 4.877022 3.5955997 -2.1870668 -5.421507 2.7211845 0.6535086 -3.2468035 0.6000985 0.5737763 -0.12629893 -2.4210863 1.4650877 1.108103 2.3342066 3.0945995 5.411385 0.3868996 -0.78419507 -2.335475 0.27137524 1.3120099 1.7252237 1.0219722 0.64300495 -4.0549746 0.040183544 0.6223092 3.1193485 -0.29606548 -0.88648355 1.6962626 1.0211567 1.2776419 2.671185 -1.2644925 -1.4495804 -0.5656481 -1.7780373 0.94346964 1.3829418 -2.544686 -0.8626747 2.2909875 1.4810336 0.3940188 2.8074582 -2.452272 1.3428711 -4.7645497 -0.22080126 -1.0329837 0.6926873 -2.3984768 2.6333075 -0.13063814 2.8472302 -2.289617 -1.7942394 2.2594323 0.20463341 2.975165 -0.6814571 -1.1347132 0.18563855 2.4115055 1.3971318 -0.62156373 -1.3361611 1.1087148 -1.914041 -0.5514853 1.8665051 -2.6397243 1.15769 2.5723443 1.3593935 0.25726002 1.793187 -0.93863595 -0.06797719 1.6212448 -3.8697145 1.7282187 -0.3627364 0.9860012 -1.8762249 0.7759577 -1.4709718 1.09536 1.5758 0.519341 0.8213333 3.2587783 -1.3802334 -1.5056304 -0.1435358 2.4915996 3.2056708 3.564168 0.24701877 0.31829762 -1.116683 -1.3161886 -0.76281786 -2.2140324 -0.23759043 -2.4075935 -0.9627954 3.1527224 -0.37244934 0.3516062 -0.37970427 2.3662112 0.6057745 5.5131874 1.5132198 2.7201307 -2.4984417 0.44667464 -4.128773 -0.82053214 -0.25939864 2.9972434 1.7556121	O-acetylhomoserine zwitterion is an alpha-amino acid zwitterion that is O-acetylhomoserine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of an O-acetylhomoserine.
65238	-2.2408113 11.66721 -4.0178585 -10.921395 -1.3684136 -29.071362 -7.322916 9.452378 7.8405566 5.294752 20.598942 -17.529419 4.0584273 22.367004 21.971209 3.3779235 20.884287 1.7857963 -38.498543 14.918178 -8.672038 -24.03001 2.5344858 -16.309423 2.139695 -4.79466 2.7167294 27.355387 -8.58016 -9.0516815 -1.5531868 -7.8469696 10.493302 16.343348 6.759242 7.7093077 0.90866005 11.991067 5.199745 -2.3787005 -9.900497 8.375791 -4.3789473 -21.087736 4.829358 -6.7942934 17.06649 -4.778667 5.2863417 30.698122 19.272362 -1.5017105 10.470672 11.7538185 5.465748 6.5754104 -24.779406 -4.7659745 -7.277872 -2.4840457 -4.3829775 -13.697196 -3.6073961 7.833707 -5.9222894 -4.4048696 8.962552 4.3869195 -0.001120518 14.32574 11.032484 -2.1221614 -7.2690506 7.849943 -9.4136715 -16.165344 -29.535418 26.145744 19.908163 22.585068 -2.3668168 -16.084871 -4.876999 0.5465072 3.2428677 -8.021583 -3.3845785 -3.2992694 28.769531 -7.9985747 -4.0587573 -13.070772 -2.4697993 7.598512 5.346324 1.6867857 12.123273 -0.4770668 -15.543545 -4.8751826 6.639134 -19.89692 -26.539291 -7.179198 13.881323 1.6521755 -5.7855864 -16.374321 4.085139 -4.5659285 -10.217079 -3.5318336 -3.9508016 3.643804 22.88607 -10.465554 1.5301436 -2.553893 8.1312275 19.206827 12.081313 -1.4784569 -17.878305 -11.556531 21.566174 -21.211061 20.754976 14.639516 -13.910301 9.49034 4.88639 4.1976743 -27.369972 5.299498 31.17979 19.81166 -7.4244175 -11.7999935 18.173302 24.905636 -12.532946 -6.4239316 -6.913872 9.449477 30.409267 -24.018677 -7.8716702 7.420082 -20.955156 5.3064713 23.95513 -2.7606945 -38.513126 8.84361 -7.70741 14.7350855 25.778711 9.298275 6.802024 -17.372541 -17.614388 1.5908482 -3.4634678 -8.345379 19.117664 -13.404065 42.36561 16.064745 -16.620346 -13.950653 2.4988883 10.93347 17.870644 -1.9779757 1.278252 -0.9457306 14.388082 12.008873 -11.25201 7.151259 8.029834 -8.466626 -31.36964 -7.9641695 10.156576 -9.296343 -15.540144 6.738152 -0.76745284 9.161091 15.965002 3.5842707 5.851768 5.1284614 -18.908243 1.0510827 17.085276 -5.812606 -3.6503987 -4.1829724 -2.3020852 -22.761515 10.95497 16.076328 -3.3993943 -3.3523703 2.9666953 -0.12364739 13.39557 12.332309 -3.377365 11.435763 -3.48987 -8.941533 6.052602 2.6829884 -6.9307404 7.430243 7.5272665 -9.640611 7.081756 -11.823117 -15.076915 4.7815466 -17.799967 -7.0679927 7.7002563 -0.4756757 6.668703 -10.457192 16.34321 21.685848 2.7826512 -4.4311304 -11.636015 6.7205496 0.43193036 1.3868283 -6.0235343 -11.138859 1.4986433 -9.078585 -10.395965 1.378417 7.325335 -6.640808 5.1690183 -2.4469154 -3.6631136 5.945845 8.379076 18.625898 1.9651735 3.0312047 -9.288879 1.9841495 0.25951385 -21.327873 4.15802 -7.0737057 -0.9756737 -16.762047 -10.832013 2.129206 -16.462078 -1.4430273 1.0018761 6.9941573 7.7238007 7.849725 10.413329 -7.382093 2.2853281 30.545383 23.435001 -5.1276293 7.7384644 7.234497 6.87472 1.7545412 -23.081089 -16.055536 -11.120743 12.294491 19.342503 -19.440556 8.905931 -6.4197655 17.088614 2.571829 6.526636 0.61358243 21.820852 -2.1371891 5.293048 -18.041286 9.5846405 -13.273091 12.468075 10.962025	1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose. It is a conjugate acid of a 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose(1-).
5280417	-3.8264117 1.8148813 -1.6568017 -2.5300996 -0.0044770353 -8.358158 -5.507247 1.556001 0.93371063 0.4574648 9.600802 -10.160928 -0.20127054 15.431079 8.718999 0.2530678 6.2794337 -0.44548333 -13.65401 7.004489 -3.7230082 -6.1688404 1.0470245 -5.899229 1.302729 -1.5529778 -1.6762288 9.441626 -3.019394 -1.9028835 0.8807534 -0.5420759 5.364997 4.819412 1.5143727 4.7264013 -0.30828062 2.5271375 2.1108537 -3.0500867 -0.47608396 2.8631635 -2.405746 -8.572864 4.3447523 -4.086744 9.065254 -5.648756 3.8216162 8.652577 6.726899 -1.3490384 3.2248657 5.0262785 -1.3690871 2.9046597 -6.6812506 -4.460869 -4.043307 -2.437484 -3.7565565 -3.2119932 -3.236736 2.9358442 -0.39107805 -2.6659434 1.6083183 2.1054878 -0.8705314 5.8759456 4.0321546 -2.5476027 -1.0210102 1.8381954 -3.095614 -5.198348 -8.400375 13.017662 8.790402 8.755207 0.26380455 -5.6126943 -0.24376778 -0.39929634 2.1185489 -1.0839053 -1.9965776 -3.7783644 12.359646 -4.490949 -2.4686534 -7.1600204 0.5396576 -0.15933274 3.6379516 1.5227578 2.8130867 0.23119298 -3.7112112 0.51940453 -0.086801454 -8.932349 -8.16903 -2.5030708 5.217175 3.0918539 0.11283224 -6.6378207 3.0006208 -0.89774346 -5.6722918 -1.7036921 -4.237324 -0.2441458 8.269268 -4.339929 0.97986627 -1.919289 3.149894 7.275323 5.6197248 0.75342935 -5.396528 -2.4578116 8.90607 -8.129955 6.1798944 5.147521 -7.275169 2.5262241 3.1262646 1.8079457 -9.129921 1.0968248 11.816469 6.7605867 -2.2507958 -3.6153777 4.1211176 9.187928 -4.6812882 -2.5624504 -3.5020819 5.3840995 11.569624 -7.724783 -1.4843564 0.46881604 -6.179623 0.912144 9.17765 -3.1727326 -15.658592 3.851501 -4.8121142 4.2483683 7.1097426 1.3205248 0.7795046 -9.003346 -4.315259 0.774953 -1.8760155 -3.9006188 12.147844 -4.005057 12.179054 6.49219 -2.836536 -4.315392 1.8299344 3.5046308 6.6113176 -2.8529189 1.8901684 -1.3819377 4.907261 1.4480804 -4.6712933 3.299733 4.3264756 -2.0052876 -9.457944 -4.266473 4.1611414 -3.2646956 -6.75685 4.5932846 -0.17359403 1.5309005 4.6766453 -1.6547222 1.6841719 0.477842 -7.1727643 -0.944984 3.7757504 -3.2400665 -2.0440419 -2.3966317 1.8450083 -8.081029 2.729928 3.2581239 -1.1931227 -0.42723623 -2.415094 -1.7125227 4.691784 2.3226848 -3.6833897 6.241484 0.019642845 -0.4952994 4.339296 1.4791173 -1.4603746 6.4078574 -1.3143109 -4.1837673 2.7841794 -9.019164 -5.844825 -1.665582 -6.5323443 -2.411362 9.409531 -3.1022346 2.5124657 -6.3357406 4.733886 10.468988 2.3259804 -3.365923 -4.592598 -0.45260188 -2.5888112 0.7886224 -1.1302652 -3.0805123 0.81257975 -6.3445816 -5.0679092 -0.6758579 2.4482193 -1.6407981 4.5061307 -1.0756836 -2.81469 1.4120626 -0.24870896 5.9201827 5.500675 0.39012873 -4.1343055 -0.8310035 2.2367818 -7.379313 2.3253996 -6.706208 -1.223972 -6.483152 -5.954841 5.4654994 -7.799963 0.190281 -1.2305293 0.8430925 0.5861465 5.804791 5.110189 -4.364578 -0.19335438 11.66641 10.719602 -1.8270533 5.646622 5.4595385 3.907647 -1.4875343 -10.9180155 -7.537052 -7.456184 7.477776 6.9032216 -6.058319 4.4629583 0.2246662 8.117243 1.9805847 0.51757467 0.9348896 8.698261 -2.6573734 3.0449135 -4.72377 1.675997 -2.4236054 2.6737332 5.5695066	3',4',5-trihydroxy-3,7-dimethoxyflavone is a dimethoxyflavone that the 3,7-di-O-methyl derivative of quercetin. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and a metabolite. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',4',5-trihydroxy-3,7-dimethoxyflavone(1-).
86289216	-3.3825977 5.302589 -6.375789 0.36632004 -5.23075 -10.934774 -3.8054445 -0.042345226 6.483569 8.616546 3.612269 -4.9430275 -7.51279 16.698093 4.502383 -1.0413812 10.037663 -4.444964 -25.62423 7.968904 -7.478434 -18.87936 -10.543738 1.6240336 -7.3223114 2.7005653 -2.069257 11.960429 1.492478 -11.388113 4.335045 -5.170657 -2.4341235 11.063724 19.09716 -0.15978913 -4.883096 10.940215 -8.062413 -5.130123 -8.604189 6.1186657 4.106994 -8.054151 -4.3465323 -7.9240136 0.84105456 2.4423497 2.0488062 16.329075 9.700687 -8.182894 13.083965 -0.9817607 8.361926 5.3695383 -6.6588554 5.484721 -6.557329 -0.889652 5.8381395 -3.7324831 -1.225698 15.008724 -5.507751 -2.2716267 8.02239 9.8037 1.6863527 -4.985077 -5.43796 3.5161767 -14.677212 2.0487845 3.2563105 -6.092757 -11.33566 12.629964 4.596374 9.924014 -8.372678 -2.0638895 2.6503937 9.175564 3.8423262 -8.046192 9.288436 -6.4203973 13.603099 -7.8185124 -2.505765 2.092094 -1.0011349 -0.7908259 -6.3695827 4.9243584 1.9881943 6.1745677 2.9741287 -6.35926 6.5847964 -10.291815 -11.479232 0.5285784 12.279836 6.0603256 -2.4170938 -7.448025 -6.150173 6.736853 -10.46365 -0.8863022 -1.4072641 -5.410682 14.120705 -6.6496706 1.9820445 2.7615414 8.447898 6.6826468 4.258607 3.8222113 -8.866577 -0.11015259 9.709466 -19.949339 18.692486 3.825507 -9.732645 11.074012 6.863532 1.3026638 -15.588521 11.001722 19.937126 4.2474837 8.526305 3.353182 10.829015 14.734349 -5.1545763 -3.2645533 -4.2415094 3.0911882 9.470632 -1.4681691 -6.0914116 11.432024 -13.563211 -2.2136319 2.8209805 -1.0774163 -18.93705 4.523173 -1.578845 -4.1529474 15.639054 5.1292963 10.657587 -9.886872 -11.464094 3.7496033 -8.715083 -1.8502117 2.4005225 -1.5373775 20.292147 10.953601 -14.4102335 -4.573951 6.2250986 15.102724 3.7422428 1.931396 -5.964957 -5.64696 5.0471067 10.590465 -1.7475724 2.3176808 -8.921326 3.4961302 -10.530506 -2.6539867 1.2099333 -8.990337 -6.137316 3.486565 5.3733134 0.5713102 5.377551 6.2688856 1.7752234 3.7505538 5.493966 1.1006765 6.766962 0.17869356 1.3479397 7.5177393 1.9051509 -4.147455 5.0376444 13.744572 4.3627696 2.6180952 0.49790728 -2.3134265 1.3080957 3.7228415 4.0998454 -0.7866736 -0.65855396 -7.845256 -0.5784373 6.672262 3.3227806 3.4823 -3.1117826 -3.3339329 -0.09420569 -9.953569 -0.7247076 4.34537 -5.8290157 -10.161863 -7.5999823 -0.4294709 2.1730025 2.0279245 4.1236906 2.0938838 6.215811 -1.0716987 -1.9154059 -0.3883977 6.9563575 -3.4080946 -8.07453 -10.7832575 -5.5771813 -1.9387004 -4.0836678 0.61016554 0.864278 -1.9683185 1.1521232 -0.23888949 -2.517945 -11.1867485 9.335222 3.583344 -5.061652 11.024597 3.6546578 6.573686 6.8026114 -9.500264 -1.6784945 3.4408226 -8.126621 -0.18366969 -9.419169 -3.6102087 -5.910688 -1.192629 3.964926 -1.5911205 9.128637 1.3758504 2.824438 -8.951578 -1.9485534 2.2223454 10.262219 -0.07399074 0.23056747 0.5093179 1.2954781 -2.8993824 -11.687084 -5.778916 -0.20895281 9.794155 5.227055 -10.062183 -11.049184 -0.9754607 14.120387 5.8464117 -1.92206 -7.773526 19.416985 -3.7500925 -3.7569842 -16.814877 2.5433762 -3.6380734 0.9350314 8.359003	Novapikromycin(1+) is an organic cation that is the conjugate acid of novapikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a novapikromycin.
439831	-2.9106176 8.302909 -0.9541137 -4.9929194 4.6139417 -14.863676 -6.871129 7.2548847 1.0133715 6.642899 7.805574 -13.23822 -2.220304 10.633236 6.9539475 -2.91185 2.0249398 -3.4774692 -21.435045 8.139201 -10.198415 -8.876046 -10.492355 -7.5706367 -3.9961061 1.79512 -1.4241209 7.1902366 0.16535582 -11.406157 4.3537908 0.4657891 2.229329 5.743064 9.892076 1.9975377 -0.19755065 8.932923 4.0113277 -1.6074624 -6.9874196 1.7860577 -0.11174744 -3.599254 -6.650754 -1.6526159 4.896602 0.1909113 -0.32598343 10.34183 9.581971 -2.6137772 6.4009113 5.2789917 6.121241 -1.9125801 -1.593003 -2.3638525 -5.3248606 -4.524665 -2.7888846 -4.0178323 4.996047 4.587842 -7.20094 1.7211611 2.0868716 0.57051396 -2.3456361 2.0010357 -0.8359093 2.0802026 -8.565526 2.0194924 -3.9883168 -0.6839725 -8.26301 7.8797865 5.5861964 6.856191 -4.121375 -5.283073 0.48201805 4.878593 2.9349914 -0.3065563 8.7779455 1.794528 8.147668 -6.3277097 -1.9797407 -4.6514997 -0.08189708 -0.22584543 -1.3872321 -0.3847713 2.3286793 1.0731845 -4.159396 -1.2694517 1.4051633 -1.8665518 -9.077721 -0.8120178 6.9032784 -0.0006143302 2.1555789 -1.6096028 0.6208792 6.6248627 -9.006659 -1.9186211 -5.9035425 -5.189632 11.524022 -5.1395884 3.2709167 5.258292 7.9621644 9.075079 8.465172 -1.3797803 -13.720816 -0.36721075 11.818255 -12.468952 16.059885 9.976859 -2.1882644 6.5266933 7.817112 2.9738498 -13.77747 10.900797 16.582842 3.4352064 0.4509335 -5.8797903 12.960297 8.60329 -2.0683115 -1.6222743 4.3986683 7.5724554 16.53384 -9.650932 -3.3798566 11.614656 -14.70583 1.7757949 12.1021805 -3.5329905 -16.99273 3.9480298 -3.5678446 -0.44588515 11.690502 6.6683865 10.372233 -8.74222 -6.12633 -1.5393922 -11.9362755 -4.8058877 5.6726975 -8.448203 23.336454 7.7618017 -3.9521675 -1.6723936 1.7634406 0.6054874 11.216374 -3.323764 3.6220798 -4.6193986 9.4998665 1.8665688 -5.439948 -0.92723763 3.206401 -1.0824546 -5.4634585 -3.27163 9.356958 -2.591534 -5.02506 -0.57662016 -1.5588024 -2.0669734 14.205778 -0.23690255 0.11292134 -1.6877851 -4.494186 1.1608615 -1.285068 -2.816588 0.34302104 -0.70237815 3.2950072 -9.262924 4.277902 6.3144674 2.7941504 1.1814561 2.7904391 -4.356131 7.4119973 6.015214 1.9023386 6.77215 2.6085596 6.128942 2.134705 9.556663 -0.78255326 6.742296 0.76769745 -4.2542653 -0.06868512 -13.835314 -7.249828 1.6603036 -9.0865965 -4.4205184 0.67258185 -3.6464865 1.1059072 -2.5112743 -0.33503437 8.906817 -0.715352 -2.7899027 -1.4926527 3.5066109 3.043814 -0.31044334 -1.4995214 -3.549992 1.0082151 -5.3661466 -3.9961135 -1.2467415 2.707591 -1.0675871 2.2037206 -3.5489762 -5.474333 -0.7753966 6.7353253 7.248456 3.345619 2.3697953 -1.9618613 4.924069 3.0462651 -12.886205 -2.6160681 -4.8017526 -3.1822588 -4.7658095 -2.9573941 4.169337 -3.0957003 -1.5286194 2.781202 4.460081 4.575055 3.8202467 0.31442893 1.2340014 3.624708 5.7101398 17.142303 -2.4401093 2.7264075 0.9891785 1.0843817 0.862745 -4.883786 -7.157085 -1.2367231 5.5445514 6.6069727 -7.5213227 2.101494 -3.9386015 6.773607 -1.9131086 6.892327 -0.8097383 11.044303 -4.6813164 1.5604185 -10.82372 1.6067328 2.4689255 2.820767 3.6129794	O-demethylpuromycin is a derivative of puromycin lacking the O-methyl group on the tyrosyl residue. It is a conjugate base of an O-demethylpuromycin(1+).
172313	2.4413652 10.07324 1.6855291 0.058086697 0.37297392 -11.779377 1.8767104 3.5941641 5.902023 4.2202005 4.6865377 -3.8418472 -2.7634978 5.240824 1.5862839 -1.4292006 4.6678977 -1.0441406 -14.786277 7.7966585 -4.4712753 -10.067985 -9.400994 -1.0818503 -8.190852 2.0033112 0.18434137 5.3606877 -1.2120789 -3.7884707 -0.6141179 0.4709405 2.2119582 4.590617 9.492148 1.130003 0.0015332922 6.994729 -1.2406758 -2.4466634 -6.402604 4.368089 -1.021637 -3.7289908 -5.7035108 0.8947651 1.9867551 0.82078564 -1.3744141 3.9751725 6.044682 -2.163067 4.1721745 2.2015996 7.6918845 0.37069705 -3.7358341 2.9527152 -4.923501 -3.981252 3.9846342 -5.0634384 3.573551 10.155402 -2.078076 0.2443498 0.8594611 1.0978827 3.2722738 -1.4008942 -1.0762976 3.8512032 -8.117041 4.4513464 3.254119 0.63518834 -7.071189 7.0455065 -0.55766314 2.4446843 -1.1333874 -3.334162 -2.2015538 0.4442008 -2.2854915 -1.6875491 8.278789 1.6815095 7.0333924 -2.7133214 -0.5138129 -0.6207879 1.708803 -0.42539012 -2.735273 1.3163819 8.538507 -0.29999375 2.7070289 -0.71063906 6.794988 2.452515 -8.928596 -1.4404594 1.6759354 -0.3484483 2.109322 -0.6153084 2.8031034 5.84235 -5.000323 0.16781148 1.429557 -0.541518 9.394926 -3.084802 -2.3709164 -1.4278772 4.2669225 4.0910373 5.1586714 1.7931236 -13.021361 0.6462496 3.0394886 -8.825038 8.384683 6.6007805 -3.330885 7.3434005 1.7424419 3.6345394 -7.7546697 8.037365 14.512226 0.68619555 7.8740354 -0.17207323 10.345421 6.628486 -0.82896537 0.6700295 -0.40959436 2.5911446 10.732754 -7.5646005 -4.3979697 10.5797 -7.4950247 2.6435533 6.7445354 2.5853379 -10.29501 0.6973587 -1.1394047 5.990423 10.454473 8.618132 10.013582 -3.908738 -6.7427917 0.6336732 -8.52771 -1.7440293 1.459278 -3.313231 16.423702 2.3640282 -7.427393 -1.1379585 5.5770283 7.4164367 5.9770947 -2.9360368 -3.4646544 -0.5971077 9.968181 4.3079386 1.9543478 1.0199487 -5.397746 -0.49048698 -6.224827 -0.23408282 4.3208804 0.5859956 3.5661457 -3.1067357 0.94701445 -2.1904683 4.277867 6.0432525 2.7309258 -0.69412017 0.92098683 5.0290747 5.0266414 -0.8991995 -3.4665036 0.1493147 -3.9336567 -2.1018066 6.1389923 6.6346955 5.0616307 1.7496674 0.2810453 1.2479292 3.5594857 7.7152877 2.3674037 -0.9346407 -4.03312 -3.1436021 -1.5363916 2.3412118 -1.8142569 4.4485364 8.047542 -0.59520745 -4.135988 -3.707653 -0.49705777 6.0080104 -2.51199 -6.679791 -5.170564 1.8496783 1.2955691 0.46961302 1.2169752 2.5705602 -0.46486023 3.2624094 -3.5439806 -1.8935232 5.9783993 -1.5385768 -5.954369 -4.073819 -0.6361687 0.28401047 -2.330724 -0.8546626 6.190883 -1.3147866 -3.404541 -3.232898 1.1789683 -2.1376355 2.1161113 0.7939753 -2.0679703 2.4282591 1.9447105 4.3602686 -1.9239805 -8.041385 -2.7238626 3.0419037 -4.0069394 -2.302863 1.3624597 0.040962726 3.786251 -3.4897258 4.4153934 -1.7790229 1.2829022 -3.8021262 1.3482347 2.3081 2.037339 -4.8146105 9.003572 9.177841 -1.6527482 -7.3350487 0.78595 2.6035442 3.0827625 -5.020362 -4.5137587 0.2965769 3.140131 -7.453884 -0.993353 -2.5962875 5.069683 0.7406758 2.7590427 -6.538621 8.545703 -1.873854 0.48505196 -6.1574664 -3.209035 1.3360245 6.561195 5.202185	D-fructofuranose 1,6-bisphosphate is the furanose form of D-fructose 1,6-bisphosphate. It derives from a D-fructofuranose. It is a conjugate acid of a D-fructofuranose 1,6-bisphosphate(4-).
439402	-0.063952774 2.0326734 -0.36457375 -0.8715522 -0.10070786 -3.321428 -0.8609979 2.2872648 -1.3193784 1.76413 -0.043261215 -2.5469236 -0.18692349 -1.9199041 -1.6375974 -1.121554 0.6222914 0.36263013 -3.7637 0.96043634 -1.3951018 -2.9808877 -1.4810344 -3.8109546 -0.58809745 1.6211283 0.7632185 2.0183706 -1.5148703 -2.9378772 -0.9229387 -1.4620019 0.98126143 2.6760736 1.001971 1.9206364 -1.3184687 3.1149528 0.66933054 3.9746518 -1.4152656 -0.03071466 -0.03743791 -0.040624544 -3.7902706 0.8960444 -0.77671665 1.6408498 -1.3383504 1.7860689 1.5057847 0.81356573 0.85022277 2.0166543 1.3676437 -0.15280536 1.2032206 -0.71067816 0.43760437 -1.7787524 -0.43391597 -1.7243936 2.035854 2.0400088 -1.8789712 1.2162817 1.4008496 0.8157271 0.70965713 1.0434922 1.6346954 2.565599 -3.083177 0.28777805 -1.217009 -1.5416667 -2.0075693 0.47983888 1.0177742 2.0942676 -2.5831337 -2.4451027 -0.7147109 2.449984 1.6702032 -1.4597254 -0.17214079 1.8827512 2.2556508 -0.43816403 -0.38316166 1.3996559 0.167491 2.078935 -1.2387503 -0.08341399 0.97661024 -1.6456378 -0.67438334 0.5607487 1.4432245 0.56301796 -1.8996139 -1.4779357 -1.0234162 -0.48681283 -0.588722 -0.16854152 0.68325716 2.4819064 -0.64830625 -0.24383855 -2.9086356 -0.3197087 0.8752183 -0.90261275 1.2889457 1.798966 0.8724097 2.4077349 0.9409731 0.38946074 -2.438846 -0.68139803 -0.47437024 -2.0753357 3.2650926 3.201 -0.32426125 1.7459943 3.1407762 -0.44984815 -2.2190084 2.1768734 2.8211074 0.07593185 -0.057376117 0.57641757 5.890376 1.0198668 -0.84355164 0.09222151 -0.23747735 2.9334736 3.784957 -4.784336 -2.4575043 3.568932 -2.3992405 1.3771068 1.1921926 0.10349116 -2.1185677 0.24653944 -0.38908857 1.5900158 4.995068 2.4105828 3.827108 -0.79506516 -4.4913726 0.70714355 -1.426873 -2.237838 0.9076779 -2.2327497 4.3766317 2.4639206 -2.2317224 0.8692887 0.5060597 1.6196272 1.5101779 -0.16619451 0.12567008 -0.7488908 4.547203 2.9442196 -3.1829696 -4.007276 2.0564058 -1.2815028 -2.9402392 -0.04130715 2.6847281 1.4975404 -1.7817311 0.042042464 0.92492217 1.1867082 3.274785 3.1829526 1.1590419 -1.0827425 -1.8553274 1.2082433 1.4499371 2.1741815 1.1116227 -0.74580663 -3.5974011 -1.3041861 1.1330938 2.3075266 -0.4254878 -1.4950478 1.1778011 0.86279666 1.3759229 1.5922755 0.20998037 0.9681532 1.1292658 -1.6491964 2.4669085 -0.16674311 -2.9821692 -1.8607309 2.5668917 -0.24565008 -0.22640449 2.2569418 -2.1327605 2.4552197 -4.9748597 0.09197882 -1.4982476 1.6709374 -1.814451 1.2631947 0.2558213 1.5790997 -3.0050495 -1.1592344 0.3995121 1.4463294 2.8772464 -0.57767254 -1.2324281 -0.5379613 0.007919654 0.62731975 -0.077150084 0.6567303 1.0536855 -2.6526072 0.122948036 -0.02745144 -1.3397903 0.6868324 3.2690363 0.3875686 -1.3032112 1.2112594 -0.34100446 -0.45869374 2.2038484 -2.8882596 -0.085864864 -1.3876872 0.59731066 -3.5525904 -0.3463193 -1.3363601 0.8961327 0.01838161 1.9743004 -0.5035126 1.7421076 -1.7320149 -2.0756536 1.564703 2.1084762 1.5293072 1.7048647 1.2991694 -1.5458127 -1.7876087 -0.9865664 -0.26643342 -1.6062195 -0.521541 0.8069706 -1.81317 1.8874466 -1.2294401 0.8929891 0.6627086 1.1483043 0.21624242 4.1085753 -0.80071586 1.8498807 -0.6777813 0.3609053 -2.7269888 1.3364903 0.049058467 2.214161 2.248497	5-amino-2-oxopentanoic acid is the 2-oxo-5-amino derivative of valeric acid. It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid and a delta-amino acid. It derives from a valeric acid. It is a conjugate acid of a 5-amino-2-oxopentanoate. It is a tautomer of a 5-amino-2-oxopentanoic acid zwitterion.
146672389	-3.4658494 9.894554 4.228551 -4.7080193 -3.7071128 -14.435984 -2.8145533 0.53710157 2.6743467 1.117794 3.1015718 -6.6356378 -6.8748674 4.888373 0.42856747 0.44211 0.7341036 -4.153311 -18.55255 8.130598 -7.816463 -9.5687895 -5.817142 -6.051665 -5.1974277 3.6284256 2.3929164 5.069369 0.088832736 -6.8373084 3.7007344 -5.8159523 -1.86204 6.1751175 11.612034 3.523902 -4.106351 8.024299 -2.7768755 1.1800251 -6.8144264 -0.7295615 -2.7294288 -2.0929465 -4.03389 -0.20280531 -0.9309147 6.7441826 -2.3348851 14.328297 6.377323 0.20103678 5.292528 0.8426706 6.9721212 0.2833227 2.650346 7.3805013 -2.8586679 -3.541978 0.35719532 -8.175988 5.868944 7.745336 -3.4500258 -0.6482367 6.3881474 1.7438322 -2.0922153 -2.1449008 0.13672349 6.658643 -4.846008 1.7746156 -3.3106482 -1.545798 -7.850549 7.4203224 0.027390629 3.7153761 -7.5857368 -4.6730814 -0.8011142 3.0073297 5.2043386 -5.030786 7.497228 4.8243647 10.918576 -1.0651745 -0.73773545 -5.1681437 -1.1643646 1.2857679 1.8939089 3.2622786 1.4098756 3.5800447 -2.366781 -0.24596669 7.3807063 0.056398675 -7.9261165 -4.8784833 4.07728 -1.5335007 -4.1290216 7.921891 0.3342763 1.1574686 -4.252384 -2.433938 -1.4453074 -2.4196665 9.047079 -5.533204 -6.5488987 4.7056026 6.175126 5.4588714 4.9636064 4.937254 -10.739602 -0.9135997 2.5223622 -9.145672 9.311152 10.234394 -8.127544 3.3316035 2.3086872 4.3076344 -7.671851 8.0424795 13.912936 -0.6403292 -0.24849881 -1.2981366 14.610371 4.354474 -6.8802123 -1.0045878 2.8548234 5.3679338 14.9229965 -9.494459 -2.9609084 9.342897 -6.4776025 1.4875491 4.317303 2.2654316 -10.531826 3.8511317 1.475483 3.9468038 10.842669 8.096999 12.207813 -4.087125 -9.489041 -0.23940548 -4.2241893 -3.682361 3.8504121 0.12074179 17.28395 0.9643133 -3.0688865 4.7118535 2.7772553 8.517659 4.6313863 -3.879381 -4.578311 1.9743446 12.878218 11.583877 -5.1888924 -6.5030026 -6.444623 -1.8235639 -8.701822 3.5810921 3.4527595 -1.1648419 3.429344 -2.1797867 5.7704587 3.073555 5.315209 6.3595223 0.64524955 1.2554827 1.986021 4.7758865 3.6937976 2.936161 1.1511159 -0.61668044 1.5200348 2.5259 5.6819124 6.9659734 6.5805573 -1.5398915 -3.0962815 -1.0782661 0.7806757 2.9111898 5.92797 -2.1070814 -3.9739175 -0.08903235 -3.9723356 5.8519096 -3.1472113 1.6873039 6.5590806 -4.7981124 -1.5046949 -0.22318017 1.0511993 8.077644 -7.2190156 -4.4023943 -5.886311 4.537507 -2.121993 5.657267 1.5039467 2.4736207 -0.22971907 1.1343728 2.9346478 -4.362685 6.2735047 2.0153983 -10.302994 -4.848386 -1.8401297 -2.5075142 0.625367 -3.1773243 11.297691 2.6654463 -3.5513117 -4.1798496 -2.8327322 1.6442138 5.794747 3.6350646 -1.6822014 5.6094365 4.337813 -0.3003723 2.2076046 -8.048781 -3.778833 4.795409 -1.5038508 -4.3997927 2.8866973 -0.059782736 2.2391157 -0.5295753 5.3527827 1.120883 7.362925 -4.6904764 2.1914449 -0.20368904 -5.688958 -1.6995726 12.574859 13.345321 -1.6881176 -6.4157453 3.3236573 2.8149548 -0.46184003 0.61205345 1.7250867 1.7512044 11.074127 -3.63932 -5.8509355 0.31785738 9.470551 3.0344324 3.7641459 -4.1366434 13.40769 -8.204293 0.21038182 -12.206406 -4.628007 -2.209509 5.9724917 4.036823	Beta-D-Galf-(1->4)-D-Alt-OH is a glycosyl alditol consisting of beta-D-galactofuranose and D-altritol residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-galactofuranose and a D-altritol.
16146159	-6.468713 13.170735 -6.2504854 -9.954985 2.513396 -35.518936 -12.178016 4.0940413 1.9681137 6.4304214 22.349194 -26.31001 1.5959222 39.60902 29.29621 7.2136183 25.368229 -0.36328417 -47.520855 18.456327 -11.079956 -30.504366 1.256518 -21.16597 3.196609 4.123032 3.184835 34.302067 -3.1032205 -3.8813772 3.7314243 -8.926116 18.893646 20.100939 9.834884 4.239799 4.427971 9.350749 0.4236054 -14.675964 -14.3324795 4.7449737 0.6232177 -25.324604 9.982328 -14.290277 25.978027 -14.049928 8.8507185 35.774025 22.302935 -2.670666 16.516027 9.973935 0.1772276 16.313253 -33.472374 -4.927902 -9.290322 -6.979341 -7.1988635 -13.753336 -9.117663 12.426011 -0.3822259 -13.627506 9.974212 12.470438 -6.8243885 11.831896 11.487958 -3.7104955 -2.6969256 4.821588 -3.543995 -22.277388 -28.93928 42.82876 31.21507 20.1245 6.492795 -15.641911 -2.0550354 -3.2249568 5.203594 -10.663472 0.57184744 -14.374121 38.68742 -13.798657 1.0304334 -23.10146 -5.2397313 -0.15881455 3.9642258 7.6910524 9.215652 8.532513 -18.886314 -4.431944 11.5996895 -32.377098 -35.089165 -4.125149 29.199987 9.716283 -5.915837 -11.29292 9.733103 -9.71548 -18.836025 -2.707813 -1.4520907 -2.525752 35.05911 -22.179012 1.7544001 -9.728004 13.415897 27.23922 17.038551 3.0267913 -23.512934 -11.379792 31.700737 -32.92614 21.517204 20.651806 -24.592478 13.83899 2.4887125 6.379843 -33.068516 -0.14739907 47.29398 25.975874 -3.8115075 -13.652609 17.981821 30.014801 -13.881737 -5.9037523 -1.6928823 16.2385 40.544876 -25.730175 -7.750827 6.023545 -31.53129 4.9793205 30.338518 -8.649113 -55.510403 13.807948 -13.69321 11.482814 32.071278 5.284608 -2.701105 -30.722755 -16.442507 3.2475626 -0.77445364 -13.870767 24.486893 -8.288673 53.305435 18.704277 -13.493968 -25.41413 -5.03559 13.308368 28.281595 -9.32955 3.5623927 -4.4683495 12.478556 7.2822433 -13.615661 21.620562 7.2237873 -7.5152445 -41.563408 -15.68456 14.219338 -11.287459 -15.176961 2.8699691 1.2544302 8.765021 14.661511 0.35071358 3.4049358 6.609903 -26.358957 1.7753905 19.587915 -12.078659 -4.389443 -2.9869006 13.530998 -31.650974 12.070371 17.457458 -0.22019961 -8.917948 -5.960696 -9.794955 17.572853 11.11796 -3.1945999 21.058481 -4.371793 -13.298507 7.913315 7.1971803 -2.642456 13.707721 -0.2837866 -17.08567 12.997951 -34.499504 -15.815558 0.94952106 -21.10502 -16.62756 13.912206 -9.137607 7.062846 -14.561364 25.660406 28.53401 14.342343 -1.1650251 -15.977593 -0.70840293 -8.207721 6.3649664 -6.2078705 -19.724483 -0.5062763 -23.829838 -23.385365 2.2360344 12.340417 -5.5775623 3.178884 -5.461001 -5.713071 1.7085843 7.640475 31.698107 2.9333334 14.322912 -7.531936 3.5638027 9.511639 -31.052563 -2.3194425 -11.988722 -6.730282 -19.751305 -13.971998 9.596088 -29.287844 -0.21298741 3.3790944 5.302533 6.9003224 18.781654 13.15275 -13.141773 -3.4109538 37.47047 33.26549 -3.116558 16.650421 20.229126 10.166774 0.5512461 -37.471046 -22.671547 -17.35825 22.333961 25.448643 -26.690191 2.165025 -5.397708 31.705519 8.739784 -0.9961039 -3.0180216 33.780308 -1.5625104 6.108286 -26.474508 17.914856 -19.9294 14.614917 14.784838	Parameritannin A-1 is a proanthocyanidin found in Cinnamomum cassia and Parameria laevigata. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.
44224033	13.539949 10.687169 2.0727582 -11.5544 -10.423072 -9.268547 -15.199111 1.4486405 -13.2123375 15.42735 27.451326 -10.209255 15.281339 12.260401 9.168729 -12.167108 16.330761 0.009849843 -19.198166 5.0912504 0.32553384 -10.91711 -6.833262 -11.080638 -15.136701 0.62552434 14.660433 28.615555 -5.394968 -15.570737 -3.298825 2.670077 -5.158378 5.843821 24.431433 8.786074 7.400488 -0.9358061 5.062292 2.8109474 5.69749 -0.5978612 6.013788 -6.7296896 -0.0413059 9.022701 -0.62473756 -5.053667 -1.7314677 -5.9087944 14.013966 1.5216967 -0.36182123 5.151913 -0.5598029 2.2569518 -7.391332 4.4676824 3.0405364 -5.4717255 9.65781 -1.0717093 -4.5072956 12.622968 -4.3323073 6.0775275 4.9350915 3.5980113 9.647515 -14.7191725 13.535491 -0.13406575 -19.334274 -3.4992108 -5.713835 -3.517229 -15.094695 13.532263 10.017658 10.468463 -7.1417575 -0.16951531 -0.80255145 17.867373 1.0338517 -3.6055617 -11.1678705 -10.368993 13.349961 -4.995779 2.039554 0.39225218 9.197842 5.2857423 -3.2739944 3.30509 0.71665573 -1.3412838 -7.0566893 0.23965932 9.03401 -11.23946 -8.505136 -1.8985062 -2.713297 9.264717 -5.195702 -4.5821786 5.3389974 4.6509686 -4.864773 5.1564736 -17.462383 -13.609502 1.397079 -7.9653797 -8.58634 11.437478 7.7481213 17.74973 12.143442 -3.3773122 17.244698 0.8533172 11.007321 -21.980047 13.759174 8.035687 -3.9132793 11.079418 2.7877574 -2.9550943 -16.959984 6.717911 9.810656 -4.3396716 -1.2245617 -3.4865527 21.790964 15.678711 -1.4376057 0.8195993 2.5928235 8.782439 8.286386 -29.079512 -11.601893 9.368367 -6.1738133 -8.177696 -11.79397 -1.8239009 -14.681435 8.668352 12.1463 -10.812596 -6.4871206 10.987701 16.86472 -8.581116 -11.5181 13.535511 2.2640657 -8.456665 5.1971707 3.941789 2.6226034 17.854683 -8.478982 -1.773804 -1.2202233 19.851278 -3.3067336 9.689007 -8.610878 1.5433879 10.183283 7.941061 -2.447936 -1.3799686 4.2863803 -1.0037183 -15.7613735 -3.7980502 0.49441165 0.32614884 -16.78269 2.7632453 -5.2360754 -0.45003 8.520905 12.838008 10.129579 -7.700548 12.479081 10.104221 17.863127 -8.779566 10.402959 8.053977 9.136248 5.1124034 0.85483617 4.8598905 -4.175332 -3.117836 7.3074217 -10.1167 10.773394 -4.8660693 -2.296839 7.3236394 9.085081 -5.538497 9.846176 -6.05928 5.5346203 -9.431618 3.1975844 2.8578901 4.3632193 10.545429 -11.362321 0.94053143 -8.056897 8.160053 -2.5602138 1.4088148 2.428704 9.456231 0.30311573 7.3250623 3.6796148 -8.560751 2.5071008 -6.829812 -5.1767383 -11.54974 -8.316301 -17.651894 -7.7489123 1.7289946 -2.0029054 -6.3266854 -5.4699636 10.564849 -5.994771 5.064464 -7.819539 8.375539 3.17026 5.04078 2.1925404 1.1810794 0.557319 -5.0119953 9.452878 1.2238338 -3.507897 -7.813105 -1.6523031 -7.277612 -11.631037 -2.7835824 -8.660181 10.000214 13.858931 4.327315 8.832783 -2.629615 -5.757417 -6.8561625 2.0343006 8.599496 -8.414784 5.360547 -0.3257366 13.2480755 4.129407 -3.4223647 -19.787498 17.193947 -6.6773367 0.98079723 2.083642 3.0795236 -3.4663086 2.328037 8.937197 13.006674 7.109382 5.9554563 1.6241285 4.2311788 -6.0012813 -5.5219216 -1.601748 5.795664 4.748316 4.6462307	4'-apo-beta-carotenal is an apo carotenoid C35 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'-position. It is an enal and an apo carotenoid C35 terpenoid.
22483	3.6145306 4.1349616 -1.8095542 -5.0825763 1.6010807 0.4929277 -3.231108 3.140859 -2.5542166 2.5553904 6.486912 -5.1816635 1.6442546 4.11898 0.97587395 -5.2919927 3.2208433 -0.70314044 -6.530228 3.8467088 -2.1330578 -3.1990373 -2.0755923 -2.8948514 1.6286681 1.395165 0.17258373 4.2838807 -2.0027616 -7.304825 1.4034518 -3.595705 -0.9012928 4.54739 2.7406316 3.9406247 0.94690776 7.258251 -0.96386975 1.9391239 -2.273924 -0.52702117 0.9439924 -5.2884684 -2.2607713 0.30147833 4.11368 -2.5915744 0.5042473 3.938889 4.7362857 -1.5904932 3.8552408 3.7674289 1.2638005 -1.8996319 0.22332051 -2.756278 -3.7653365 -0.1991163 1.9705069 -1.0280879 1.1638522 2.880311 -0.36613673 2.3937716 -0.3549118 1.5139828 -1.5248437 2.6623855 -0.09725179 -0.90123856 -5.004821 -1.1823924 -1.0212088 -0.38637695 -1.7084551 1.0374575 6.003682 5.474359 -0.27933308 -1.3551153 -0.62457114 4.1080337 -1.4438231 -2.0331886 1.4764574 -0.04318437 5.130066 -1.6726062 -2.1917 1.1779829 -0.10712882 1.439004 -0.28453916 3.849561 1.436251 2.344198 -0.23317617 1.1132976 0.46288413 -4.5522337 -4.585823 0.83420086 -1.0061586 0.24192041 1.0560212 -4.492044 0.54638845 3.5576694 -4.0556307 -0.80751026 -3.7014391 -1.4450989 3.4937272 -0.44536138 3.7752802 1.9802266 -1.7207296 3.8797758 4.3221684 -1.5201073 -1.6101978 -0.31950468 4.905038 -7.266313 6.707152 1.6380913 0.9747957 4.575901 6.336706 -1.021633 -6.0382643 4.4394636 3.5531995 1.1473192 2.2174175 0.7351732 5.6328716 4.732422 -2.3646948 -1.5178058 -3.1185474 -0.416866 5.276603 -5.4046555 -1.3196439 4.5557513 -5.0068035 1.6086143 2.9679997 -2.0957284 -9.263552 0.6000744 -2.5128427 -1.7845165 3.3573747 2.0127466 2.8496308 -3.8898685 -3.5182998 -1.0156591 -7.112746 -2.6690087 5.246595 -1.9623717 4.9965734 6.614091 -4.9869175 0.3930146 1.5133606 2.575738 3.5771005 1.2246257 0.09261997 -2.513042 5.4609675 4.8868866 -4.353217 -2.986472 4.040437 2.0091648 -1.5097133 -0.3491739 1.2782888 -0.46324188 -5.950689 4.2641053 -0.3094622 2.217238 3.215752 2.6754472 -2.892481 0.7342323 -2.2795982 -2.1106906 0.22834694 0.0929637 1.2255564 1.1710342 -0.83788973 -6.44534 1.4260385 3.4957066 -1.7349266 -0.40535933 0.78218436 -0.15486799 2.2796714 3.89971 -3.0292997 4.2043605 3.1495183 -0.1037753 1.8265036 0.8857799 -3.430089 1.4408088 0.103081934 -1.5075264 1.2286243 -2.396656 -5.187233 0.891846 -6.9334083 -0.5151098 3.0729275 -2.2532024 0.7903708 -2.3757355 3.6153421 5.6656365 -0.7306668 -3.154086 -0.36920175 1.2401013 1.7674448 -0.10695118 -0.67276263 0.7240906 3.381106 -1.9508799 -1.0210493 -0.6306918 -1.2613213 -2.7118056 3.3772788 1.0045463 -4.4318833 1.8234278 2.2046647 5.5438433 3.5457616 -0.45350778 -1.1511587 -1.2646115 4.197355 -1.7308769 1.2011037 -5.345451 1.8164883 -0.6349411 -3.7942204 -0.2865215 -1.403982 0.6837725 -0.6906903 -0.1870834 3.0245352 1.8478057 2.2852683 -2.7764363 3.5993598 4.487136 4.9433513 -5.6550026 1.5039766 3.470364 0.57332903 -1.319444 -5.1330967 -4.22243 -3.8235466 4.258061 4.6271324 -1.5783483 2.8213992 0.05999937 3.320065 -0.43889502 3.4455924 -0.8933387 6.5135717 -5.3440294 0.32239962 -7.8574343 -0.0261707 3.0207226 0.69155025 2.7769854	Lidocaine hydrochloride monohydrate is the monohydrate form of lidocaine hydrochloride. It has a role as a local anaesthetic and an anti-arrhythmia drug. It contains a lidocaine hydrochloride.
5832	5.522254 6.3979573 -3.532667 -0.87010276 -5.5685754 -5.055575 -8.789224 -3.1744065 1.5154649 8.089709 7.268022 -4.7974873 0.75625736 11.186228 1.6652888 0.71063745 9.545773 -0.522165 -9.414733 6.49262 -3.8852332 -6.199319 -9.570485 -1.2493498 -8.154911 0.6904731 -1.6528885 15.232529 -0.01510381 -6.5901814 0.67984885 0.50154424 -1.2614375 5.7678246 10.187789 -1.733866 -1.0362016 5.52544 -2.4817147 -1.0979458 -5.8645167 3.0214567 11.023357 -1.4876678 -0.78654706 -4.929107 2.9729617 -3.3867998 -4.745705 3.2234306 7.262549 -5.2372646 3.3659778 0.2371753 1.6350327 5.437057 0.38890022 4.7424927 -2.0185423 0.0890442 3.9668627 -5.6827254 -4.6435604 10.213497 -2.1663985 -0.43704355 3.129198 2.3015401 3.4494672 -2.57682 -3.2405179 3.5745258 -3.4301667 -0.6508321 4.019908 -4.3432064 -3.4774945 10.030527 4.7409115 6.0252247 -2.9087021 -2.6076488 -0.5026692 9.936544 0.9594971 -8.390189 4.9931808 -4.134402 14.354804 -5.390266 3.8010623 -3.2070487 -3.6725225 2.1598406 -4.910199 5.357891 -0.19364053 -1.1962794 -3.8543246 -1.6999564 1.6844722 -8.5804205 -9.075327 -0.5463102 5.1054287 3.9228446 -5.435856 -9.326225 -6.812259 9.327873 -7.176533 1.1007289 3.9449422 -1.1519654 7.797645 -3.5073695 -1.6142972 -0.07797122 5.0392923 6.347301 1.1860466 1.4993443 -3.0380325 -3.056735 7.537109 -10.370572 9.758715 5.5797906 -2.4150708 9.360284 3.698228 0.587867 -9.516511 1.3994535 8.288882 3.1424084 6.585502 3.6921816 7.4667754 6.657682 -4.4995174 1.3936758 1.5422132 3.8599877 -0.4128423 -4.2798 -5.909954 5.0705667 -3.2908666 -0.16845821 -4.3616734 -2.6228466 -4.905732 2.0421267 5.437614 -1.8668698 3.8241124 4.0498176 4.324606 -1.8705182 -5.4189434 2.8363197 -6.3600316 -3.3606994 -10.4793215 -4.0489807 7.3580766 1.8894277 -4.8166795 -1.9259444 -1.5683472 3.1953678 1.8356446 0.8164665 -1.8817124 -3.773577 0.5546179 6.4916515 -2.7792077 3.2343566 -1.5255045 6.5269146 -7.921913 -1.7320131 4.7293296 0.576792 -3.9785872 2.312552 1.422964 2.686596 8.395541 5.8074975 5.515503 -5.6474867 1.9642228 1.3139648 8.153642 0.49716747 2.808659 2.5391588 2.6634948 -0.52465785 4.3693256 5.6653895 6.377571 6.059322 3.4369287 -1.1797059 1.0384312 5.549725 -0.36136943 -0.14276797 -2.68723 -5.955396 4.385184 3.230312 -0.40066686 -3.8888428 -0.38815057 3.9609356 5.7430615 -5.7214174 -3.3154585 -0.33801526 0.57887244 -5.073501 -1.1160129 -0.789826 -0.22707838 4.190682 -0.8371085 0.12995122 5.9860926 -2.196396 3.1822665 4.8930917 1.6031814 1.6837568 -1.4477957 -7.1678724 -4.74414 -2.8984985 -4.5771914 2.8304906 -7.5658236 -3.5293674 1.9370914 4.926084 -2.676795 -5.005389 2.6682415 0.9770642 -0.18339023 3.3535926 -0.9596952 6.5414023 4.3775873 -1.9663653 1.84021 0.048380464 -5.2853904 2.2128532 -4.6880727 -1.3121656 -6.501643 -5.7583117 0.3404083 -2.7088835 4.186015 -1.2014145 -2.1994262 -1.8638564 -4.146325 10.392259 8.206121 -3.827651 -2.5816166 0.6090312 -2.8529549 -7.4504957 -10.733022 -6.037953 -1.470827 2.3107693 0.32209432 -6.5746408 -10.029996 -1.6772413 7.1133623 3.813285 1.8225902 -0.2865658 11.575415 0.2330876 -1.2276754 -9.292601 2.4623942 -2.8016365 1.1191071 6.0703797	Norethisterone acetate is a 3-oxo Delta(4)-steroid that is norethisterone in which the hydroxy group has been converted to its acetate ester. It has a role as a synthetic oral contraceptive and a progestin. It is a 3-oxo-Delta(4) steroid, a terminal acetylenic compound and an acetate ester. It derives from a norethisterone.
30682	-1.5492795 2.3446777 -2.1835823 -1.4217448 2.0779433 -5.6108294 -4.038092 2.3775947 -1.552144 1.9011208 4.2297506 -5.0564036 1.0092847 5.423775 4.1746807 -0.27801007 3.0414941 0.33806485 -7.840775 2.3333383 -2.7867799 -3.078874 1.0774224 -3.4771528 2.3568625 -0.531191 -1.0076997 5.0469356 -2.0312278 -2.1667926 -0.9538486 -0.97963804 3.0830178 2.6879663 -0.13175058 2.5182915 0.46193624 1.4515767 1.0080955 -0.76342154 -1.2090564 1.510824 0.6935713 -3.6252587 -0.27851048 -0.91288173 5.652832 -2.5827746 0.41538057 3.4903736 3.1523366 0.40448734 2.162347 1.9234232 -2.4449263 0.60460865 -4.5734596 -3.4275823 -2.7516513 -1.4319197 -1.2429433 -0.56036884 -0.36795413 -0.16968203 -1.7375767 -0.09129016 0.1497598 1.4418149 -2.168048 3.4413037 1.7912298 -0.12948129 -0.540057 0.61838394 -1.6585495 -2.0940952 -3.0884306 5.030535 5.3847485 5.1045985 1.6275927 -3.203146 -0.44834977 -0.6267764 -0.717664 -0.5356578 -0.040821675 -1.2532774 4.9218125 -1.6636757 -0.9460329 -4.970194 -0.94089323 0.5777994 1.2441187 1.0717914 0.55751354 -0.17944267 -5.1049423 -0.0063790604 -1.2934273 -3.4305549 -4.2227135 -0.99448943 3.3401055 0.34733444 0.42885882 -2.9159994 2.0999508 -1.6511519 -3.626785 -2.004785 -2.0492134 -0.7323301 6.005296 -2.3403406 2.447609 -0.9594312 0.9023804 4.748386 1.6178442 -0.9394285 -4.644883 -1.17959 5.4365396 -3.0213735 2.6260955 4.0262456 -1.6648933 1.3539755 2.425043 1.3341324 -4.564054 -0.41891146 5.226379 2.7721288 -2.2386844 -3.356138 1.2147092 3.7666101 -1.4041378 -1.2123339 -0.20585832 2.99999 6.418488 -3.1158922 -1.2126737 1.01547 -5.0636816 0.9673164 7.0228796 -2.9426646 -8.822774 1.2807342 -2.7504425 1.8722917 3.444743 0.2978282 -0.74150324 -5.194612 -0.08541326 -0.96517646 -1.7570852 -2.1848965 4.951861 -2.682348 7.5820155 2.873271 -1.3794932 -3.7837443 -0.823973 -0.7528608 4.598501 -1.2085016 2.4433596 -1.2741032 2.6453114 -0.8542021 -2.8340416 1.2482072 4.3855042 -1.8284962 -4.601547 -2.6682196 3.4173663 -0.52553403 -4.239403 0.9435636 -0.7906771 0.9161786 5.5923424 -1.4605124 -0.0601563 -0.28804278 -5.260191 -0.23798642 2.5364518 -1.2898481 -1.356039 -2.1334956 1.163159 -7.3125334 2.0844986 1.4582335 0.14070204 0.45258582 0.34459636 -1.6603667 5.258806 1.6390076 -1.4985483 5.5313025 0.1528582 1.1558737 2.8776999 1.1134163 -1.167176 3.140573 -1.0374749 -2.9999366 1.6383177 -7.0250864 -4.1519074 -1.6161948 -4.478906 -0.5326195 3.9545217 -1.96328 1.2026157 -3.092888 2.6962595 6.3923416 0.92347 -0.73228586 -3.064269 0.8114316 -1.1804549 0.30942976 1.8522112 -1.9960798 0.86626136 -3.5830114 -2.1006513 0.57648855 -0.035650246 -1.5758574 1.99118 -0.37981766 -1.4925898 2.2975326 1.21564 3.961867 2.3223612 0.56462985 -2.6328027 0.2499852 1.4388877 -3.9009511 0.7219183 -4.146742 -0.119215444 -2.5999978 -3.7149441 3.5061872 -3.8543663 -0.50519043 -0.75458694 1.538219 0.611588 3.9988778 2.2234097 -0.4621796 0.30079636 5.85475 6.246173 -2.6208668 3.5367892 3.7174156 1.2533654 -0.32146055 -4.4610486 -5.542044 -2.3280416 4.2920165 2.8833804 -4.062317 3.2026172 -0.40841752 3.0820034 -0.250023 1.1952084 0.48079258 4.056216 -1.2271231 1.0057765 -2.915713 1.9491674 -0.7098267 0.99419975 1.3003018	6-amino-1,2-dihydroxynaphthalene is a naphthalenediol where the two hydroxy groups are located at the 1- and 2-positions together with an additional amino group at the 6-position. It is a member of naphthalenediols and an aminonaphthalene. It derives from a naphthalene-1,2-diol.
50906511	-1.5690567 4.7475405 -4.025004 -2.7710478 -0.41764063 -7.3031316 -4.56043 4.18832 -0.39232856 2.0326247 4.1669607 -7.2865596 1.0669609 6.4715652 2.9425373 -3.7065628 3.6411452 -0.2311882 -10.943684 3.327065 -2.896112 -3.8356557 -1.1566273 -5.6514454 0.07874483 -1.4580418 0.70856583 6.0757537 -2.3074665 -3.425391 -1.4615247 -0.9242214 4.182512 4.550696 1.819799 3.8461049 0.5281868 2.3200176 2.9969876 0.5143754 -0.7002841 3.5743203 -1.5421419 -5.5015697 -1.9546503 -0.5728085 5.089695 -2.051541 -0.179638 3.685526 5.1900997 -1.358164 1.7528818 5.4738874 -0.37716493 -1.0605426 -3.749606 -5.5777044 -4.8541317 -1.7778761 -1.2880707 0.3973103 0.048042215 1.4934647 -5.075438 2.8475542 0.3888829 3.5695255 -1.9474232 4.0921197 2.7809067 1.7368182 -5.584225 -1.6306988 -2.7422366 -2.0253034 -4.9034495 4.9358697 6.364667 8.408633 -0.5034458 -5.2136073 -1.1263794 2.0800285 -0.47100633 -0.74866843 -0.099389106 -0.6134181 3.9654827 -2.145551 -3.3212075 -3.8608994 -0.6428007 1.7923552 -0.00083040446 1.0562061 0.6901968 -1.460718 -4.9331923 -0.3369512 0.07180312 -4.5214944 -6.899896 -2.1520233 3.8743534 -1.0275776 2.179068 -3.125483 0.22119957 0.3840028 -1.4723517 -2.7637906 -5.0271087 -1.7268229 8.135309 -4.443733 5.108026 1.2281339 2.2432797 7.6869264 2.138745 -1.7390349 -5.6420655 -0.9281643 5.4347258 -4.2139716 7.436306 5.0149674 -0.48212034 2.7768223 6.12488 1.3976188 -9.210891 3.1146023 9.662062 2.674805 -2.2698946 -3.277159 5.5684834 8.109697 -2.0448077 -3.8575776 -1.752048 5.677237 7.3646092 -5.041253 -1.8364236 2.4926732 -6.949813 1.008152 6.14605 -0.92522436 -13.23695 1.0292939 -0.8412483 -0.82585466 6.726029 1.0157353 0.6373064 -8.202311 -3.2101083 -0.24925022 -3.143506 -4.0345216 5.284123 -6.059095 9.67352 4.1353416 -3.6945708 -3.421083 -2.6414008 -0.25938392 6.7914104 -1.2722518 2.4992301 -2.448607 3.2411907 1.6134977 -2.0894296 0.100262776 5.8387914 -3.4211097 -4.78701 -1.9638224 3.9572048 -3.0562844 -6.527628 2.7186005 -0.71164644 -0.7753339 8.794738 -0.60502183 0.24217851 -1.4062674 -5.7751303 -0.7301311 4.0563025 -2.475362 -1.9010096 -2.2698176 0.67258537 -7.941531 1.2616814 3.1876593 -1.2159363 2.1058884 2.2388701 -0.9470832 7.4571147 2.9563668 -0.91787064 7.158739 1.9588691 1.9719086 7.045673 2.7352083 -1.5743735 3.110247 -1.0936705 -0.662406 1.5430318 -7.469266 -5.7938085 -1.9253186 -6.74775 0.6742682 5.1306887 -4.015491 1.0707551 -3.7567916 1.2791343 6.374982 -0.7935626 -2.3212914 -2.4545188 1.3716578 0.04472518 -1.3551724 2.399225 -1.1919963 2.8447757 -3.9813583 -3.824524 0.52084935 -0.84360844 -3.6302614 3.8940375 1.4722365 -1.6024382 1.9065228 4.6989307 2.5402339 2.2871597 1.4585204 -3.6884377 1.8971878 2.5435605 -5.209885 3.3093314 -6.2166395 -0.42076334 -5.713707 -6.5157995 3.9815476 -6.250142 2.1626291 -1.6246945 3.233848 1.5222164 2.304702 1.8032956 -0.83472633 2.394078 8.726629 6.7809234 -3.872466 3.3155334 3.9457219 -0.43869704 -1.5237318 -6.0685325 -5.4501467 -2.4929965 3.500248 2.1653748 -4.3737535 3.5476978 0.10879941 3.7389696 -2.510062 2.4184465 -0.28844625 4.790262 -2.5201066 1.0858057 -3.9868174 2.2375247 0.79936385 1.627936 3.2635639	Dichotomide VI is a beta-carboline alkaloid that is 9H-beta-carboline substituted by acetyl group at position 1, a hydroxy group at position 8 and an aminocarbonyl at position 3. It has been isolated from Stellaria dichotoma var. lanceolata. It has a role as a plant metabolite. It is a beta-carboline alkaloid, an aromatic ketone, a monocarboxylic acid amide and a member of phenols.
9283	-1.2605646 9.065911 -2.3396032 -4.216055 3.4708254 -6.968176 -11.985728 4.320513 -8.395193 4.272353 7.0163703 -4.7808185 0.48530298 9.6878195 5.510567 -5.0626216 1.9147906 1.7786347 -8.325093 5.0072746 -5.2122707 3.0894854 -0.94561994 -5.0963655 0.41991284 -2.1180198 -3.2603865 4.801834 -1.3958291 -6.332937 -2.8764696 -0.2707349 2.5739698 1.1677096 -1.6477066 4.1074777 6.618971 1.210139 0.42266738 -1.5771538 -4.4335327 3.0509677 3.582422 -2.58077 -4.66524 -2.470431 10.748163 -6.271813 -1.7418422 -0.8258904 9.113885 0.7378421 3.4395556 1.6721332 -5.0047417 -1.4343326 -4.4081435 -7.6206026 -8.708761 0.49933022 1.6926876 -0.10007546 -0.42513925 1.6856962 -0.5119652 4.1821027 -5.181712 -1.2923372 -3.9070075 5.285373 -1.1186839 3.2573266 -3.0101762 0.7295825 -2.083565 -0.14733641 -3.39266 6.7854443 5.5236173 8.177965 5.425407 -3.2328005 3.7173738 0.93292034 -6.2752748 -1.625135 4.13532 -4.4253907 8.846664 -1.5852675 -2.3653028 -11.797575 0.3926805 0.056592736 0.98383105 2.267301 -2.3270705 -0.21560475 -8.6508255 0.6733419 -4.8195786 -3.7759783 -4.454302 -2.4820795 3.8268232 1.632362 2.2105887 -4.6956906 2.3088818 1.6217471 -1.2966262 -5.679033 -6.1123776 -5.1437087 8.269406 -4.4998016 5.280209 1.6564606 0.2640511 6.543792 1.6299543 -3.1054268 -6.5540414 0.06478445 10.949453 -7.544334 4.827368 5.389846 3.389432 0.41651872 6.347542 0.7163299 -8.718237 1.9112653 7.5555754 4.429026 -3.627141 -9.285931 -1.9891211 5.0616484 -2.3191671 1.5734416 1.8222636 4.370277 12.92117 -5.745409 -1.846256 1.4048022 -7.3672647 2.6588688 14.707862 -9.437127 -14.918022 2.2712884 -4.067962 -1.1516373 1.0087038 -1.1882601 0.9391496 -10.8822155 2.1029255 -1.6021897 -6.8073306 -2.000324 6.196914 -3.0628817 13.612899 3.1812139 -1.5140104 -3.9076493 -0.39767316 -5.477741 9.327208 -0.2534815 6.7422347 -4.8191175 4.5170183 -2.750548 -7.9362907 -0.08593348 10.805806 0.07714969 -5.1363926 -3.3721535 5.2196393 1.1276008 -10.435278 5.2919536 -3.9573884 -1.1185684 11.620698 -4.097088 -2.3581073 -4.6540403 -7.324364 -4.2609158 3.3088684 -0.51581293 -0.7456057 -0.16862094 4.15463 -13.9135685 1.2070307 3.0249264 1.2844727 2.9130526 1.8668365 -3.570656 10.160779 4.5386915 -1.175708 11.475591 3.9419408 5.8433113 6.421052 2.6356077 -2.7466698 5.46286 -2.1079965 -4.4666185 4.2444534 -15.167043 -7.0150557 -6.396362 -8.99672 0.61379755 9.505677 -5.504184 3.5769908 -4.4059362 1.7769544 11.107473 4.8884687 -1.1482277 -3.1060786 -0.87553656 -5.444267 0.7078074 2.678415 -0.8976755 0.21771026 -9.030201 -7.3486466 0.64306235 -2.5939932 -3.3021755 5.838715 -0.4219038 -7.060797 3.3457422 1.1432978 9.843506 8.6537695 -2.887624 -4.893323 0.97696924 4.2904267 -4.5925164 0.12351415 -9.356677 -2.3988476 -1.2896792 -9.062717 5.0426874 -7.86529 -3.1330366 -6.0195966 2.359783 0.019202495 7.7628 3.4363327 -2.2861626 3.3679557 10.971274 12.808295 -7.05098 4.729402 6.933181 -1.5806942 -1.4115281 -6.7320485 -10.023584 -6.6663756 9.413172 3.971338 -2.2505615 7.554162 -2.6523829 3.3614824 -1.2497228 2.0894449 3.1659787 6.9016695 -3.9264321 3.9348986 -4.217952 0.78447187 3.0221996 0.48676682 4.0591974	2,3,5-triphenyltetrazolium chloride is an organic chloride salt having 2,3,5-triphenyltetrazolium as the counterion. It has a role as an indicator and a dye. It contains a 2,3,5-triphenyltetrazolium.
90659907	3.1888785 2.2756162 -1.9108455 -9.78564 -2.7237248 -4.191041 -1.5491052 5.798571 -1.7619994 2.5121787 5.699745 -13.863504 1.340348 10.506985 2.047674 -4.1155815 4.247264 -0.8395291 -10.909365 2.2856793 -7.9371667 -7.4898133 -3.8350112 -8.995814 -4.2684703 3.8535497 0.6950723 16.206629 -5.6869287 -6.291169 1.9582962 -3.2601457 -0.42067733 8.169936 9.118896 7.029714 -3.0186954 7.125034 -3.6884124 1.7525568 -0.111764446 -5.3433433 1.9251282 -9.711429 -6.2562337 -1.8281281 2.7775118 1.0471747 2.6159468 9.938725 4.4896364 -1.9032061 4.155401 6.037298 2.3803766 -0.0590311 -0.1829053 -0.37938672 0.20242146 -2.6661859 -0.68185616 -11.037966 2.3812945 12.264505 0.422117 0.2427406 2.9400635 3.391624 0.72065127 -0.6530417 -0.19660264 0.1001586 -6.939145 0.12604386 -1.7894645 -3.1474376 -3.444289 11.806126 7.417455 7.5846033 -4.783717 -0.05145193 0.005979389 6.8635774 2.9624245 -4.6113324 4.6565356 -1.7540836 17.141111 -4.8756022 -0.25934252 -0.17256403 0.8828426 -2.7763698 0.99630415 6.677243 -0.98837405 4.4043603 -2.760917 4.537569 2.4353006 -4.7046485 -7.349455 -2.4249575 -2.1493044 4.6427593 -3.0545657 -1.242923 1.1251143 5.559178 -6.6945977 1.0741081 -6.474834 -2.0415068 3.8750172 -3.9744072 0.2615401 0.8207712 4.9034886 12.654632 8.652096 5.4831066 -6.075199 0.11669308 4.5828385 -13.639991 10.49615 8.376975 -3.6662364 4.8455997 9.957547 -3.0534463 -10.820932 2.0499039 8.999349 1.6442916 -0.32244205 3.7282977 15.050316 3.639431 -9.154727 -0.4656189 -2.2817173 6.44266 7.062954 -15.709265 -5.44975 5.764375 -8.193667 1.375162 -0.11521073 -3.6903465 -15.614849 6.599866 -0.32528278 -1.6728683 6.0176134 8.299384 8.363496 -4.1153345 -6.251841 2.2082107 -4.123704 -10.19397 1.7718025 0.106264785 8.217573 8.696072 -4.1592927 0.3288104 0.46296734 9.687623 -0.8092768 0.48333308 -4.6099024 -5.3809676 7.8724136 7.8711376 -10.923498 -9.364132 3.527806 0.5572747 -7.2079372 0.1896857 7.307265 2.7574708 -5.3470354 5.371129 3.8109534 9.1026 5.957354 10.6944 -2.8339672 -4.1845913 -1.0787044 -1.9129307 2.283687 0.10959822 3.0376165 1.0638286 -1.4502652 -1.2614688 5.9475102 7.6405187 -1.1183647 -3.5433836 1.4920163 -2.769754 4.5611835 2.7382808 -2.740436 1.6259935 -1.495568 -6.7979217 -0.46614945 -0.95272636 -1.3002529 2.078472 6.0345926 -1.7637192 0.26457003 -2.3378336 -7.621076 2.6528804 -13.59005 -2.129741 -0.4959216 0.46720058 -1.2856599 3.2296731 4.275191 5.2366786 -0.6029619 -6.6000934 4.491003 -0.2766274 6.2326756 0.48032847 -1.9906485 -3.9496536 -2.7647855 -1.4822578 -1.3256837 -1.6567163 1.8152754 1.7960644 0.7232583 -0.82743514 -5.513464 0.769794 3.43147 3.5129762 3.3218415 2.0065 -1.5988474 -1.8920393 5.9977574 -5.151488 -1.6225268 -2.892417 -0.97852635 -3.9036596 -2.938701 2.0546927 -0.08762865 2.721164 2.8078225 -1.8665823 4.705373 -0.6333833 0.25591645 -5.1429734 0.52009445 6.7858562 8.569116 0.6240349 1.7773032 4.796998 2.2965822 -4.638032 -12.341178 -2.2299569 -5.395995 3.9880574 8.690116 -3.086175 -4.5095763 0.19352104 9.483354 3.7560227 6.609975 3.548822 9.848152 -4.6709194 -2.2248156 -14.016312 2.933983 -0.22932786 2.3123128 5.4192886	13-hydroxy-gamma-tocopherol is a member of the class of chromanols that is (+)-gamma-tocopherol bearing an additional hydroxy substituent at position 13'. It is a chromanol, a member of phenols and a primary alcohol. It derives from a gamma-tocopherol.
11694146	1.0911336 2.819014 -2.9381843 -4.078192 -2.0064511 -2.2676294 -2.1760304 3.379207 -0.0772686 0.77130604 4.670462 -7.4115853 1.6094273 7.309145 0.8912197 -2.1309354 2.5123782 -1.8334149 -8.09292 3.0110238 -2.5933986 -4.0884266 -0.72393554 -3.3167899 0.115047604 1.1413797 0.3671193 4.13108 -2.7529716 -4.6230917 0.5453318 0.024309412 2.752325 4.4464216 0.41158497 4.475928 -0.18821868 2.916666 -0.1978786 1.6491638 -0.6363324 1.5838801 1.166689 -5.3716 -2.3242395 0.4584485 3.261693 -1.1302427 0.89184994 4.259725 2.471791 -1.5549666 0.13451265 3.3986332 1.237991 0.042659402 -0.8958947 -2.9084756 -1.4048526 -0.5481652 -1.5497433 -1.8647252 1.30036 2.3894203 -3.543888 1.2693752 0.7155361 3.5168667 -0.43839192 1.2642194 2.4019217 1.9591026 -3.1586976 -2.4725685 -1.8077589 -0.7498045 -2.8955352 2.4167538 4.875728 5.1932206 -0.52404255 -1.7456695 1.5383929 1.6792215 0.46440178 -0.83774084 0.39294145 0.79263145 3.6722486 -2.435109 -2.6254308 -0.32095784 -0.1476623 0.7497795 0.14352864 2.7723398 1.6809515 1.8362148 -3.3973112 0.9438046 -0.12450283 -4.662139 -3.8296254 -0.836472 1.0939287 -0.7165952 0.228628 -2.9648523 0.99055994 0.10857418 -1.6446272 -0.9073174 -2.704347 -2.1807466 1.8431965 -2.2627017 3.8025436 1.113986 0.70011663 4.21816 1.3855766 0.5578406 -3.0202553 -2.1645546 2.6572254 -4.746394 4.735955 2.1263852 -0.59484905 0.89855534 4.9775767 1.4569211 -5.5179353 0.756979 5.39764 1.1660371 -0.021762967 0.91900945 6.3099217 4.545669 -2.4707665 -0.89903945 -3.1708772 1.8377414 6.952606 -7.3114076 -2.147548 2.487335 -4.123261 1.5151656 2.514996 -1.7985936 -9.031368 1.1511914 -0.82024395 0.45309103 3.9053063 3.1929774 0.7507197 -4.2116575 -2.4414232 0.03929474 -3.0671237 -3.2749686 2.7115226 -3.2810636 5.1888337 4.3665867 -0.95930344 -0.01872994 -0.8000867 1.3838773 3.5653448 -0.38859707 -0.5331987 -2.312013 6.8354445 4.2988315 -2.37906 -2.169384 4.406 -0.24825507 -4.0867 -0.9663137 2.9920626 1.3006094 -4.2228413 1.7515197 0.786656 1.9250568 3.8521044 2.5106256 0.15119109 -2.8853326 -2.497644 -0.9412446 -1.8574396 -1.5562432 0.106883526 -1.848474 -1.7855155 -2.942112 0.32354748 0.8795402 -1.476266 0.5872959 0.74498284 -2.1835015 4.1259646 2.4984207 -0.31463447 4.2453337 0.5136855 1.9904407 1.6811509 0.23973605 -1.6294463 3.3587053 2.081844 -1.6323426 -0.79969317 -1.9623958 -5.4534025 1.2357244 -6.4557085 -0.6209645 2.6159246 -1.7804073 -1.1251496 -2.0582042 2.6934452 7.854921 -0.7427181 -4.1227713 -0.8520994 0.32643393 -0.09410318 0.42656818 1.0601922 -0.40925857 1.363757 -2.0365577 -1.6228393 0.36738938 -1.3223101 -3.0165565 1.4240125 0.4454818 -3.0810125 0.89718866 0.61814624 4.2730165 1.238265 0.29453596 -2.6885638 0.281069 2.8071182 -2.1335232 1.1711228 -3.3984408 0.34703052 -2.3232088 -2.2667153 2.8287318 -3.7592897 1.5911041 1.7656766 -0.45453602 -0.48849994 1.3024178 -0.24511328 -0.66911525 1.5826521 3.8819232 4.6704135 -4.4995956 1.5792161 3.4851928 -0.0071144104 -1.3061212 -5.1656904 -3.3273475 -2.3873086 3.816218 3.6895845 -3.1648703 1.6793119 1.6356193 4.13663 -0.09508387 2.8326101 -0.3779688 4.0532956 -4.1829705 -1.3250082 -4.7573376 0.26919067 1.6233726 -0.33586192 2.2323437	L-2,4,6-trimethylphenylalanine is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which the phenyl ring is methylated at positions 2, 4 and 6. It is a 2,4,6-trimethylphenylalanine, a non-proteinogenic L-alpha-amino acid and a L-phenylalanine derivative. It is an enantiomer of a D-2,4,6-trimethylphenylalanine.
46926364	-1.4635435 6.153028 -3.7448378 -5.974071 2.6914043 -6.9509716 -8.811536 5.2372193 -2.7388017 0.83384305 6.3819733 -6.121409 -0.46230018 8.251393 2.627749 -3.6794422 4.489806 -0.49983478 -14.014409 7.071334 -9.344318 -6.7106924 -1.6978999 -7.371686 -1.6006622 -0.083343804 2.4594622 6.518715 -1.0935519 -4.069672 1.251635 -1.0447001 3.7771208 6.0671144 0.65192086 6.2886863 5.3839226 4.6678724 -0.024966914 -0.7847623 -4.267182 0.22291477 -0.89274955 -5.9891987 -1.1779968 -1.4657149 7.7483006 -5.2005405 0.20931719 5.7545652 7.2997394 3.149003 5.7292404 6.0670934 -1.753322 1.2924497 0.27596492 -3.4193342 -5.469128 -3.9161541 1.5725555 -2.419964 2.06644 2.5184689 -1.8427747 3.363223 3.6548223 0.6484691 -0.15701845 3.8852985 1.0660676 1.4847602 -4.241389 -0.7297992 -6.412412 -0.49798122 -3.1180527 6.2652287 11.131648 8.700526 -0.28786647 -3.6028564 -0.27622882 1.4785657 2.2749429 -4.0250883 1.2064388 0.99547976 12.291326 -1.5082695 -6.7100787 -7.2117004 -1.5857849 0.5000773 0.679782 3.1693091 2.5680373 -0.49179587 -6.4150677 3.6900635 2.9324741 -5.1512127 -5.952122 -4.760722 1.7948902 0.7324167 0.33864173 -0.42762065 -0.35178864 1.7367734 -5.514789 -2.6358693 -3.7671704 -0.75813264 5.1048746 -6.6123548 0.2666772 4.2280807 2.763483 8.438281 6.5007644 -4.258301 -7.760185 -1.4262375 7.7404356 -6.9987097 10.487764 7.385254 -2.4666066 2.3633735 8.833309 0.75936705 -12.461792 6.996969 12.963927 4.70474 -3.6687815 -7.8114347 6.820525 7.910245 -2.227685 -2.4311178 -0.7651331 6.4162188 10.263425 -13.682473 -2.7111993 4.783308 -9.688489 -0.10310459 7.0398054 -3.861418 -10.984645 4.178902 -2.4181337 -2.478038 8.470344 3.3334265 0.52637017 -7.9618797 -2.5711977 -0.91002715 -5.1274104 -4.766838 6.851313 -7.1411905 12.256397 2.322605 -3.5460227 -2.7292235 -1.99828 -0.625719 11.158179 -4.068042 3.8771725 -4.5587664 7.0695868 0.19122738 -5.12123 -0.7837023 7.9737525 -1.0795557 -4.338501 -1.0752244 7.285832 0.5537465 -7.7317677 5.498363 1.4012944 2.2619903 10.842815 -0.52265435 -1.4154226 -2.970583 -4.207561 -5.250812 1.9315662 -1.7607528 -0.8561311 -1.0986308 1.8384265 -7.6151404 1.4233713 3.101843 -3.8589876 2.7671015 -0.9527536 -0.20429762 7.3309407 3.6411753 -2.316126 8.0586605 2.9347253 4.8144727 6.869411 2.6238506 -4.717036 4.6861696 -3.6590583 -1.3663766 3.8366742 -6.2587643 -9.53885 -1.6717845 -8.537704 0.26028752 7.5876756 -2.8731637 3.181612 -3.0168357 0.90627086 11.438362 1.6428792 -4.8170524 0.0071894284 2.0664306 -1.2549331 3.220172 0.77508014 -0.340859 3.351583 -4.8389797 -5.6823783 1.6152147 4.743471 -0.91592884 6.42402 2.1181767 -6.696241 2.619019 3.501406 6.89086 8.831685 0.05380215 -9.627592 -1.3348668 6.669562 -7.893772 5.3744636 -6.3660645 -1.5000193 -3.5914376 -2.1923256 4.613618 -6.4249487 -0.7586246 -0.18554455 1.7007868 3.5975127 2.2746952 6.42441 -1.199222 2.3398957 8.848278 14.938659 -5.0837145 2.9036357 4.0664206 1.1400045 1.0214194 -9.146416 -4.6234922 -5.443502 8.901234 7.7130165 -3.5156786 1.6252935 -1.4939079 3.936101 -1.4645902 5.991115 -0.44979486 9.880954 -5.5752587 1.9791986 -9.315344 1.3721936 3.8235936 2.367237 4.499489	G-573 is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]furo[3,2-c]pyridine-2-carboxylic acid with the amino group of (2S)-1-(aminooxy)propan-2-ol. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a furopyridine, an organofluorine compound, an organoiodine compound, an aromatic amine, a secondary amino compound, a secondary alcohol and a monocarboxylic acid amide.
126843496	-0.5930407 10.47582 5.034842 -3.78284 0.055921614 -21.143436 0.29003525 2.8426921 7.9674053 3.7263691 2.0845118 -9.077002 -7.0475855 4.777249 2.0254645 -3.6634307 4.183921 -4.177259 -26.769945 10.462224 -7.872781 -14.603623 -8.214718 -10.337993 -10.221241 4.4761777 2.0555205 8.462522 -1.3041213 -8.754182 1.6043463 -4.310059 2.5021298 10.617979 17.824413 3.056534 -5.352017 14.60276 1.6455723 4.472828 -11.740149 1.2307764 -2.4579363 -1.1390935 -7.954338 0.0844937 -1.357511 7.0563736 -1.6793132 20.81674 9.976087 -0.25237134 9.0816765 3.224698 15.348699 -1.6109182 -1.3953142 6.4969807 -3.172196 -2.4618716 1.8217195 -11.401632 1.87943 11.219124 -4.319758 1.4171001 4.396674 3.037528 1.9220277 -6.826276 1.2359316 4.9111714 -10.24456 6.6161604 -1.0526284 -4.896565 -15.152201 13.1435995 -1.842777 3.8945453 -10.994451 -8.042997 -4.2497697 5.4744816 5.485675 -2.6807282 8.220178 5.898033 12.240837 -5.7034435 -0.089560464 0.4396901 1.7392004 3.5570657 -0.43420196 -3.2333066 9.143118 1.7436599 1.813844 -1.1270318 9.730214 1.0439628 -13.856841 -2.303987 2.6732397 4.761641 0.25391537 1.809327 1.9833109 6.9551754 -6.956089 4.7654347 -0.53700006 -2.8465552 12.039334 -7.395482 -4.3241677 6.15568 11.558836 9.414384 12.544508 3.258008 -13.592127 -4.682247 4.9812207 -22.65659 17.216393 12.590796 -9.989574 9.3450985 5.006835 1.4144632 -11.822535 14.813356 23.42714 4.3791156 6.125821 -0.27848542 19.863333 11.526416 -9.502226 1.2107394 2.4786146 5.6133246 25.526852 -13.832346 -9.2426405 17.715076 -13.168373 4.010352 10.221971 3.1610534 -12.62419 4.0871778 -2.0686376 8.731007 19.078194 12.817017 22.798038 -5.153211 -21.071678 2.0003953 -8.929513 -4.8622317 7.0659404 -3.7206314 29.36644 10.48339 -10.693951 3.612585 9.148901 13.322269 6.7740073 -1.5176859 -3.3919914 1.281373 18.624895 13.3424225 -8.342883 -6.7512283 -6.8955197 0.73291266 -12.739939 1.668082 5.9982915 -0.46622598 1.9002011 -6.471066 4.028495 1.9867529 8.315684 10.899884 2.4434366 4.2468057 0.57040966 6.2795186 3.3326638 4.733451 3.2685199 1.6128811 -4.1894603 -1.2683543 6.2914996 13.547944 5.0638947 -3.5771077 -1.7568586 0.4959147 0.20071684 8.907313 0.993992 -2.824806 -5.347561 -6.8017864 -3.234708 6.965644 -6.174887 -1.4650271 10.165879 -6.567754 -3.7652621 1.8131485 -4.1029544 11.342454 -11.856025 -6.8114905 -11.394725 3.7068098 0.6482406 5.4283876 2.406081 3.5575662 -0.52564126 -1.3293786 -1.5685333 1.6785785 15.885976 0.16980295 -14.0338545 -5.2598753 -3.5918083 -3.3762896 -0.15493518 -1.7617298 9.655695 1.5170169 1.2846167 -7.4841647 -4.410786 0.67311615 6.5541086 3.4742522 -6.250303 4.897323 6.5477004 6.326722 2.9595575 -15.751296 -7.8968096 2.0047972 -5.3938594 -7.949538 2.342621 -2.4945827 4.6346817 -3.1782336 7.1655874 0.50690055 9.475868 -3.5404134 -1.5482353 -0.026419431 2.6294196 2.0688477 14.938168 17.771534 -3.1145525 -8.767206 7.762617 3.4610188 -1.6931206 -3.8130975 -0.091820136 -0.89212394 12.3488655 -5.436923 -3.3210602 -6.159569 12.751225 4.965026 8.537321 -4.763944 19.177486 -3.0825827 5.2429795 -15.682833 -0.91682106 -4.504481 9.285397 6.618559	2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid is a glycoside consisting of D-glyceric acid having a 6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It is a 3-hydroxy carboxylic acid, a disaccharide derivative, a glycoside and an O-acyl carbohydrate. It derives from a D-glyceric acid and an octanoic acid. It is a conjugate acid of a 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate.
129211	-3.2144115 4.7051644 -1.5304842 -4.57399 2.8660257 -7.393497 -8.822295 1.6993133 -5.4091525 2.783469 9.694244 -9.488265 0.5010687 8.214422 5.7225323 -4.120597 0.9052484 0.22768828 -14.174266 6.7435775 -7.0800667 -2.078149 0.4715303 -8.7548485 -2.0155396 0.52779555 -1.1435547 10.354841 -5.535136 -4.7852993 0.64120984 -2.5262737 1.5163462 6.3321605 0.43192893 5.924333 0.24753553 6.252212 -0.8388959 -0.61486524 -3.2986789 2.014865 -0.52294743 -5.1071258 -2.984688 -6.369164 8.558152 -5.805605 -0.61386466 7.055316 7.451352 1.2630452 4.4887166 3.8208814 -0.7187115 -0.25275043 -2.509865 -3.5352478 -6.015663 -3.2240376 -1.7213151 -2.2025635 -0.9959549 5.101775 -0.6797405 -0.015009232 1.6544001 -0.9150031 0.44899923 4.7960935 0.9662969 1.0274867 -3.0804849 2.8910673 -3.5476046 -1.0530024 -6.4954133 9.626029 7.707231 10.445568 0.14205924 -3.5871234 -0.52025497 1.7620982 -0.12559038 -2.5008035 -1.5440216 -0.9483356 13.512654 -2.1568038 -3.4501612 -5.3069696 -0.68984133 1.0078305 2.7046728 2.9454908 3.33518 -1.4860426 -3.851405 3.420743 -2.0660915 -2.8858445 -6.8475738 -2.0891159 1.7556592 2.0204675 1.3769609 -7.455376 2.0131543 5.501713 -7.108943 -4.2681866 -7.822591 -1.6227129 7.073824 -1.6878841 4.1657495 2.9128146 -1.0795758 7.9654713 5.524469 -1.2490861 -6.999563 -1.6349989 9.018532 -10.711175 9.52215 6.3241005 -1.0889938 3.483821 9.3540325 -2.241165 -7.6739097 6.1615243 6.98189 3.2058978 -1.2391738 -3.9500492 4.372789 4.7376256 -5.607798 -1.7537663 -1.9258509 2.9942327 12.50083 -10.272891 -2.5268047 4.3304424 -6.9035892 3.234396 9.901184 -4.9420547 -9.661564 1.9917341 -3.5335433 2.843968 6.1672683 1.6306584 4.854113 -7.088571 -5.2122087 -1.8108712 -7.001432 -2.8278837 10.372629 -4.6710215 10.670958 6.842455 -5.266699 -2.7343256 2.500439 1.920584 6.3201184 -1.7964771 3.240353 -3.559648 8.736803 4.308074 -10.218482 -5.878236 7.0372496 2.3947513 -5.605641 -1.9850013 6.5733104 2.7585683 -5.406374 4.801401 0.9569804 3.460993 5.6517844 0.82995087 0.82116395 -1.5343554 -4.1855445 -2.6442568 1.9841821 -0.31491876 0.58983994 -1.5273383 -1.145847 -10.361613 3.977675 5.790404 0.9210735 0.37618083 -2.0297499 -0.19816326 5.235714 5.5591393 -5.0070367 5.4046082 1.9560536 0.15709168 5.1038327 3.3394697 -3.6253755 4.810316 -0.6409758 -1.8557175 3.2876115 -8.114787 -8.988164 -1.0207247 -10.715685 -1.7509489 6.625252 -1.3421272 0.7622487 -1.2913209 1.4009557 12.413817 -0.9320957 -4.5172954 -0.92327356 2.5426998 1.419064 1.0608385 -0.13799952 0.020517036 2.0626404 -3.0759616 0.42920992 -1.4125918 -0.03521028 -2.0114093 6.0070066 -2.7000227 -4.5242763 3.7985263 0.5716901 6.746909 8.244359 -0.44266808 -8.094554 -1.2583188 2.7337208 -6.12763 1.1044177 -6.2597713 0.65919095 -4.604699 -4.6890535 2.8781147 -2.0776 -1.4478456 -2.3465612 3.2091067 1.5676649 4.9784846 2.1504846 -4.7977314 2.493082 7.3928328 14.666281 -5.11991 2.8869128 3.3051906 3.7141976 -1.5142928 -8.916945 -9.041993 -8.442559 8.546782 10.965648 -3.226244 7.9022775 -0.6071409 7.700995 -1.394383 5.8263416 1.4255044 9.007878 -5.0596666 3.3720772 -5.4593325 -1.1739833 2.0569901 2.1240354 6.3803554	Tamsulosin is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (R)-configuration. A specific alpha1 adrenoceptor antagonist used (generally as its hydrochloride salt, tamsulosin hydrochloride) in the treatment of prostatic hyperplasia, chronic prostatitis, urinary retention, and help with the passage of kidney stones. It has a role as an alpha-adrenergic antagonist and an antineoplastic agent. It is a conjugate base of a tamsulosin(1+). It is an enantiomer of an ent-tamsulosin.
138388142	1.8012906 15.749729 -7.04083 3.1300821 1.4556865 -20.70982 -12.596096 6.76846 12.098537 5.1306844 9.415369 -11.8745575 -8.665448 21.961697 1.6647842 -7.236612 4.53408 -0.3673993 -26.402155 9.874469 -8.894767 -11.100986 -22.928543 -3.6676717 -11.149231 3.7030582 -4.813185 7.4096575 3.8471851 -10.860187 5.1847453 -6.079166 8.798394 12.261105 20.582865 -1.8481162 3.3029249 6.1366816 0.16382928 -10.487873 -10.341844 3.1225593 3.506179 1.7583776 -10.659452 -2.5348043 7.7724724 0.13246478 -5.814591 7.227645 16.76878 -6.9227533 9.095779 8.5797205 9.110205 -2.003893 -6.228509 -2.1936076 -10.1518955 0.22921044 6.8524356 -7.237467 1.0981414 10.5749 -7.7999573 -1.6403891 6.2967515 11.053246 1.3945181 -7.837811 4.391931 -0.073172845 -5.2212844 1.2658828 -0.34270775 0.48410267 -11.7764 9.309131 6.488605 3.7770948 -7.407041 -13.744013 4.6152 6.806194 -6.380126 -5.040554 11.410863 2.982633 6.9138727 -7.5133343 -0.5943929 -5.3661284 2.4865494 -1.5335164 -12.948127 -3.0432038 6.4498844 -5.6900177 -1.9875121 -4.3901334 4.8813004 1.6129359 -20.015589 -2.4118278 14.997322 4.1536603 7.589799 1.8327533 0.37927926 5.8469777 -6.4915442 -1.7531936 2.4863896 -4.2351007 22.696642 -7.676588 -3.592332 -1.7349176 20.92297 11.981614 12.02528 -0.81743515 -18.839054 -6.4214635 13.357148 -17.19404 21.05228 9.66058 -5.6787596 11.877954 -2.5198424 7.2090993 -15.644199 10.8301525 29.076302 3.437122 13.744042 0.94384384 13.971844 16.913345 9.917605 -6.9550395 11.919669 10.618469 16.930855 4.3101687 -4.531873 21.588135 -16.279554 -4.647608 11.387726 1.4108881 -18.333305 -2.879698 2.3701138 2.279633 17.369614 7.1339855 7.6249332 -8.374785 -12.122201 -3.1771774 -16.069035 -3.6692796 6.926168 -11.901342 30.033792 8.2522335 -13.419191 -6.5062943 3.4234202 -0.89585614 12.104889 -9.00188 0.25880635 -2.316516 11.140666 2.9079654 4.757857 10.568213 -8.911662 1.1810151 -9.542049 -3.4682128 5.100126 -4.396094 1.5336345 -8.047753 8.041688 -8.324206 14.931909 -2.8957396 -3.104027 4.571014 -8.956876 8.303672 2.1876278 -5.6795006 1.9384326 -0.8316078 0.7858436 -5.5403414 3.0613372 16.535149 11.1443615 1.402011 6.140537 -9.843159 7.936753 4.794896 4.194087 0.12315374 -3.6989048 1.6288282 -1.8582926 8.360982 4.367625 5.451396 0.44675443 -9.375461 0.6324186 -23.598137 -7.479583 2.1306996 -5.936752 -10.324433 -7.1424274 -11.529157 1.2566226 -5.1904097 0.6626451 3.1327443 4.9616346 12.162277 -3.013054 -2.2951493 8.044342 3.6167994 -6.3732653 -4.3748527 5.147751 -18.745268 -17.477783 0.17122644 5.468915 -3.7407238 11.051495 -4.3370333 -8.6905155 -6.7392097 17.344955 7.739736 4.841829 10.438652 4.8713207 11.890536 5.0512733 -17.402443 -10.694198 -4.143683 -6.3272862 -2.233544 -4.024924 4.563143 -5.9752026 -8.195093 1.1145355 2.241975 9.108383 3.5972085 2.6670227 1.069586 6.489768 3.9883437 22.336542 7.639044 12.101309 -0.67347586 -5.1607356 6.3480377 -1.4394586 -11.223848 -3.478396 5.2228513 8.502131 -11.863876 -14.818725 -11.592704 7.563562 1.5940905 3.2813594 -3.7588375 21.922007 -7.587072 5.2088265 -13.552024 -0.8709827 -7.3920937 3.6853738 2.5740004	3','3-cyclic CMP-UMP(2-) is a cyclic pyrimidine dinucleotide that consists of CMP and UMP units cyclised via 3',5'-linkages, major species at pH 7.3.
24861	2.4175298 2.2997282 1.560605 -0.6727764 -0.35573173 -2.2237892 0.29282042 2.657931 0.8904033 1.8403041 3.028543 -1.0359036 -1.4295224 0.4484911 -0.22811764 -2.1525025 -0.8410067 0.04644592 -1.5095139 0.84528863 -3.3666675 -2.1259358 -2.81731 -0.14191715 -1.967076 0.39730456 -0.54893523 0.42779076 -1.3952532 -1.3554066 -1.5279592 -1.0439333 0.3463453 0.49757656 2.0443935 0.96483326 0.74867964 1.0995901 -1.0225428 1.049331 -2.1848311 -0.41324288 -0.44266456 -1.16407 -0.8251312 2.3169818 1.9373274 -1.1364318 -1.7905713 -1.9521073 3.9264328 -1.6579225 2.2182646 1.0494616 2.3088262 -0.7809347 0.13092357 -1.2087803 -2.482709 -0.58053887 1.8156034 -0.84384805 -0.052503884 -0.09559137 1.0191156 0.854854 1.3529984 0.26504278 0.81797755 -1.241179 0.6436848 0.34905878 -2.6076624 -0.41659868 -0.58081025 -0.58799064 -2.0323248 -0.42810267 0.6736179 -0.14958894 -0.17450686 -2.4113433 -1.5317454 -1.6110449 -0.58442605 -0.2033453 2.3651721 2.2162313 0.91132236 0.90531373 -0.4108017 0.22331175 -0.1087775 -1.051961 -2.3870358 1.357978 3.471614 -0.2910815 1.278595 0.4508372 1.8144089 1.0163152 -1.6241262 -0.67953134 -2.0859632 -1.2818073 -0.08015379 -0.65968174 2.3818033 1.4703217 -3.0502691 -0.9261583 0.26466206 0.7103243 3.074326 1.8242698 -0.33600786 -2.9930708 1.3360761 0.44241124 3.6209426 -1.1057097 -4.413934 0.4719218 0.32822245 -1.6830081 2.0996668 2.2690632 0.8196097 1.4698063 0.979839 0.1950027 -1.4772229 0.864854 1.6405956 0.69978213 3.636187 -0.60712713 2.1265645 0.27879322 0.74431455 0.079231344 -0.73777306 1.2891881 2.2493496 -1.7785606 0.87839574 3.0201766 -0.26634458 -0.005907081 1.5251232 0.8525537 -2.8891895 -2.0534594 1.0324184 0.8704204 1.3960136 1.7342794 0.95458305 0.74302995 -0.10915066 1.8135062 -2.1729467 -0.8428158 0.97208214 -2.3356915 1.0132692 0.35366747 -2.8111613 0.3312127 1.7779104 1.9942496 0.41766208 -0.92885804 -0.58623046 -1.266308 2.437664 1.4696506 3.7383924 -0.7378805 -0.879766 0.98498327 -1.3078836 -1.5061053 -1.0209913 -0.8273314 0.24669786 0.29175597 1.2895414 0.29446983 0.53276104 3.4727283 0.46284845 0.49067464 -3.0819333 -0.22931373 1.4574746 -0.6059582 -2.2365217 -0.32091233 -3.2540557 -1.4707662 2.1537044 3.1650789 1.2103853 1.3017612 0.38492674 0.8471974 2.8469315 2.4487536 -1.1706342 -0.40566397 -0.9691644 0.30812228 -1.2023703 -1.4494703 0.5248537 0.85494256 2.4695702 0.91887355 -1.213204 -1.3271797 -1.2613859 1.3819553 -0.50326174 -2.5351644 0.79767764 -1.0546011 -0.513816 -0.746217 -1.012989 1.8743106 0.100422144 0.82329553 0.7530315 -0.9081862 2.0859332 -2.1789315 0.86404836 -0.500014 1.6867836 -0.26607907 -0.6833854 -1.7037374 2.5669026 0.3486455 0.31143472 1.5936365 0.97836816 -0.300107 0.7104473 -0.21686268 0.85735404 0.06036863 0.14860252 0.73483825 -0.29226315 -1.3572863 0.41773087 0.041862674 1.0253664 0.31971797 1.2708176 -0.27170795 1.2035959 -0.49674094 -0.58575994 -0.059567586 1.0195954 -0.42588454 0.50335747 1.4886193 2.6037092 -0.82039106 2.2536147 1.1027892 1.9269793 -2.6401155 -0.32787016 1.1617754 1.6686273 -2.15826 -2.384394 -0.49002832 1.8566206 -2.0145013 0.43067834 -1.3995506 -0.34327245 0.39463013 2.7640219 0.97152174 0.45945314 -1.6759584 0.2798216 -0.7438634 -1.9497523 1.9975265 1.5951738 0.9043416	Iron(3+) phosphate is an inorganic phosphate having Fe(3+) as the counterion. It is an iron molecular entity and an inorganic phosphate. It contains an iron(3+).
5281828	-1.6269853 7.57626 -6.6984243 -1.6156124 -9.364203 -11.8357525 -10.076424 -1.6424762 4.239437 7.635135 8.056604 -9.014683 -1.0964215 18.99393 6.780451 -0.9441116 12.943698 -2.0050921 -20.919315 11.258047 -6.9414234 -14.172442 -7.7514224 -3.661829 -8.558059 0.4086941 -2.0933971 18.546928 -1.1936824 -11.846704 2.8578978 -6.2130146 2.5507708 13.358891 13.081367 3.3500156 -1.3721992 8.949625 -2.8578453 -1.4407699 -2.8452299 8.624126 6.817038 -11.093577 0.17245999 -10.561125 5.9135656 -7.1226945 2.1177576 8.304896 12.439897 -10.188733 11.433175 3.0465145 5.817127 7.535426 -5.96132 0.102212936 -7.9187436 -2.2078862 3.283117 -5.472814 -4.284691 17.962294 -7.4548655 -1.9910698 5.3287215 9.634786 0.3018286 -0.05960597 -1.8315403 4.8600225 -10.537079 -1.1252038 2.2241926 -4.9155107 -9.736053 14.403131 11.951099 16.483345 -4.4480405 -2.8844833 2.1783445 9.871665 3.6781893 -8.278036 3.032668 -5.3757157 18.796358 -8.1442375 -2.835155 -0.23132005 0.13424836 2.938232 -5.5234385 8.391996 0.9282449 3.4725702 -3.4797356 -4.131683 2.3732784 -14.539401 -12.662268 -0.51319623 8.211537 4.964729 0.7400797 -13.3456955 -5.1643205 8.391037 -5.329602 -2.014416 -6.538457 -5.0037713 14.081267 -4.929721 2.271315 3.8899357 7.8983865 8.156895 4.5181603 -0.26199555 -6.0291533 -1.7916387 12.326168 -21.402626 20.3316 6.831224 -6.1817074 12.99121 9.982202 1.3350294 -20.143364 11.271881 21.507795 6.721537 4.333549 3.3346133 11.896551 15.935591 -5.385657 -2.7586653 -5.739288 3.5732949 11.718238 -12.839909 -7.303456 8.653198 -10.740743 -1.0585506 3.6303146 -4.5046473 -22.353554 5.5965376 0.9470193 -1.8937719 11.10949 4.4899354 7.5447497 -10.332019 -11.999159 2.1298902 -11.075972 -5.449708 2.1933138 -6.4969983 22.474834 14.266109 -16.03688 -4.249641 3.1142952 9.761517 8.598595 3.1271653 0.48396403 -7.273713 5.589412 12.785221 -5.5470524 1.9534023 2.360227 3.1071465 -12.265335 -4.714231 6.524086 -6.2071953 -15.618695 10.716432 1.7390918 3.005792 11.649047 3.8121731 3.1140485 -1.0394427 1.8486409 -1.3151009 9.830393 -4.2997584 2.9451172 5.233873 4.083302 -8.117317 5.4185376 11.755093 3.095431 3.48673 5.728232 -4.306604 6.87883 7.4418826 0.5998817 3.754162 0.62037975 -5.637503 4.2076 4.6886883 -1.0714436 2.6118863 -0.7750468 -1.74337 5.600575 -13.060155 -7.029104 1.5556195 -10.986422 -6.913552 1.0796803 -3.551978 1.8791956 -0.22748953 9.402985 11.020567 5.0021524 -5.603758 2.0125391 2.9302838 2.6702373 -0.027453154 -6.9793143 -6.876624 -2.4543862 -5.924493 -8.722757 2.0524123 -3.649018 -6.4598007 3.8247352 1.4381164 -9.900988 -8.948053 6.9843884 6.752991 2.533154 3.5934877 -1.1019375 4.0615964 6.4623504 -6.9452863 2.2929904 -2.1949444 -6.499229 -2.6455 -9.872482 0.66313016 -9.596574 -1.7323418 0.33089125 -0.5539085 4.646205 3.2458947 3.0717347 -8.649982 -0.2943607 13.431487 14.123615 -7.9408827 2.7774162 7.208531 -2.3546507 -5.017666 -21.097532 -5.1374106 -8.981936 11.774795 6.6604624 -8.783104 -4.489214 -0.7223183 9.473196 2.901888 4.5600696 -2.8012745 20.68018 -7.833089 -1.2069978 -17.28874 3.620063 -1.2026852 2.7613087 8.95366	Maytansine is an organic heterotetracyclic compound and 19-membered macrocyclic lactam antibiotic originally isolated from the Ethiopian shrub Maytenus serrata but also found in other Maytenus species. It exhibits cytotoxicity against many tumour cell lines. It has a role as a plant metabolite, an antimicrobial agent, an antineoplastic agent, a tubulin modulator and an antimitotic. It is an epoxide, a carbamate ester, an organochlorine compound, an alpha-amino acid ester, an organic heterotetracyclic compound and a maytansinoid.
6857581	0.015935943 1.2503312 2.326312 -2.7037184 -1.3774321 -3.9031923 -0.3264358 0.91483796 -0.71467644 1.2474356 3.045553 -2.331079 -0.9153079 -1.3537465 -1.4897625 -1.005308 -2.217499 -0.031504214 -2.089369 0.7450416 -3.6283216 -2.6992779 -2.7206705 -2.4967027 -0.16030492 1.3427312 1.1071957 0.30086207 0.0612036 -1.9835001 -0.18008222 -3.5163639 -0.5672582 1.20557 2.1564264 0.99230486 -0.626923 1.764464 0.84875196 2.6555037 -1.5584372 -2.6975067 -0.27830735 -0.13196531 -1.2041761 1.3308717 0.3178214 1.3060539 -1.729591 2.5216367 3.3882256 -0.022704303 1.5052086 1.0663258 1.2735913 -0.4013544 1.5319128 -0.05620797 -1.357669 0.0035031438 0.2698677 -0.87324476 1.1379465 1.1207116 -1.5752097 1.2090617 1.4169236 -0.32692647 0.5823933 -0.21106485 0.15764645 1.6551627 -1.1726532 -1.0701348 -2.1495633 -0.37408248 -1.6746695 0.1241627 -0.68180764 1.792737 -1.7030593 -2.0643609 -0.5070365 0.78333986 1.3766339 -1.4084566 1.276662 2.7275627 0.18390498 1.863663 -0.17400876 0.4465474 -1.0888374 0.23613878 -1.7813795 1.2777008 0.2834254 0.4041785 -1.4816096 -0.522669 1.2373257 0.21979599 -1.7980472 -1.5243198 -0.77781206 -1.0335 -0.19903107 -0.02704613 -0.022682104 0.44015634 -0.8755985 -1.6150477 -0.78881574 0.12135928 2.6571379 -0.81947887 0.34358162 0.14344265 2.0648968 0.8337471 2.2531059 -0.2066457 -2.687495 -0.96354544 -0.06792408 -1.6802526 2.3758593 3.2635448 0.005384192 -0.40079376 1.9370041 0.51377416 -2.0875912 1.1593195 1.7026496 0.91950536 0.782098 -0.7862493 4.317452 -0.42865458 -0.98811805 -0.24177629 1.6140461 3.0148585 3.6820076 -2.1485186 0.4423452 2.4668643 -0.65173244 0.9905834 0.28734824 1.4665533 -3.0980685 -0.91456854 0.9924976 0.30930752 2.8101163 1.2585987 1.7482885 0.13990778 -2.437849 0.7930402 -0.28506047 -2.2553368 0.7634849 -3.0685902 3.027512 0.31437394 -2.4111605 2.3368428 0.4194597 1.89382 0.6012796 -1.3133646 0.2887231 -0.6631924 3.3657978 2.0114262 -0.82334846 -3.5298817 1.8679336 0.30307084 -1.9523449 0.7188455 0.6226542 -0.9609636 -0.8991714 0.48429647 1.3200579 1.6275059 2.6327639 3.7550533 -0.222138 -0.5238074 -2.7912943 1.1339118 0.3263795 0.9863492 0.77046585 -0.04497043 -2.0197644 0.16991735 0.9138177 1.9902103 0.1113529 -0.42982402 0.9203792 0.14781189 0.72617203 1.9015555 -0.38577077 -0.4175274 -0.7931504 -0.07071398 0.4904076 0.4259557 -2.0210278 -0.40116328 1.455878 -0.06889087 0.4170383 1.5278091 -0.68903375 1.437632 -2.9724152 -0.8657751 -0.7870429 0.0954815 -1.9274266 1.746742 -0.44317147 1.9563355 -1.5318797 -0.5478831 1.7649087 -0.9423553 1.7352513 -0.08136532 -0.5660236 0.65417755 1.7364554 -0.06410713 -0.67122567 -1.0039647 1.6546468 -1.2898749 -1.4288005 1.4203506 -2.0511606 1.431968 2.1800501 1.3635092 -0.15714578 1.4638882 0.011734754 -0.6084104 1.3824868 -3.647349 1.3628943 0.0154025555 0.31135347 -1.4251441 1.4378384 -0.22315635 0.6465815 0.8388177 1.6048355 0.4503664 3.3930428 -0.7863173 -0.7714132 0.9561432 1.0043027 1.6566424 3.2515254 0.6074626 1.0361245 -0.6350444 -1.5465609 -1.0017321 -0.8794593 -0.31829852 -1.9823873 -0.78943956 2.883602 -0.7047922 -0.39217636 0.5421313 1.9352072 0.12990928 4.1378117 0.48072118 1.9736086 -2.1097965 -0.14601392 -2.6054313 -1.2175041 -0.34618527 2.8710723 1.030389	L-serine zwitterion is a serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-serine. It is an enantiomer of a D-serine zwitterion. It is a tautomer of a L-serine.
5459352	-2.9055834 12.69202 2.7618265 -1.0333127 -2.4756646 -36.23011 4.8034186 -0.1185444 19.26493 4.8385544 -4.501562 -7.6453366 -15.979203 8.298431 6.3290114 -3.552291 7.823521 -11.221375 -34.513042 18.352503 -10.381836 -21.625483 -14.719872 -9.945525 -12.977806 5.078243 3.0459936 8.105501 1.0054924 -5.9300933 0.5564983 0.46383387 7.403094 16.698853 26.096548 2.466153 -6.36611 14.069774 5.422708 3.9219546 -19.142357 8.365893 -3.7604125 0.6522581 -4.930793 0.46161312 -2.125535 8.289168 -5.088956 30.873728 10.678695 -3.3321755 13.195858 3.336994 23.933195 4.4012594 -7.7519455 13.899043 -5.448487 -2.0573382 7.435213 -11.897362 0.3997566 9.669828 -13.594586 1.9353955 7.2145734 9.423185 -0.41223568 -10.28676 3.131487 8.624536 -16.15576 4.78642 -0.5684352 -14.382593 -27.965296 17.688293 0.6050715 8.156872 -13.918005 -15.320798 -7.468767 7.289421 9.780158 -5.878229 8.537972 6.358305 8.6573515 -4.4105835 -2.0653064 -3.0258188 -4.4779696 8.21087 -3.4336426 -8.75444 11.930045 3.5129538 -0.28099266 -8.32552 13.5342245 -4.9055185 -21.094465 -0.6367178 15.638833 7.047129 -4.9636827 -0.6507294 0.044044636 4.921816 -10.735431 8.567935 6.524013 -3.0989728 19.947163 -16.206303 -4.4452033 11.312435 16.916956 13.145927 13.744776 4.1478944 -16.241377 -9.897275 9.495363 -28.586788 26.310547 13.370583 -22.7272 10.726024 -0.51030135 5.3200583 -17.613213 23.507254 35.904938 8.185787 8.412909 -3.870437 25.242088 20.284658 -11.558336 -2.193442 6.3152995 6.3043075 33.68801 -13.908789 -13.2276 22.269749 -17.001284 4.2383757 14.334607 4.0152116 -11.136535 2.914855 1.2003818 10.635637 30.568604 11.323604 27.352312 -8.229209 -31.052881 2.5219715 -10.725491 0.59775484 6.4962444 -6.7490287 48.15612 12.949522 -18.355974 -3.7889352 12.369811 16.246302 13.218558 -1.6030799 -4.3317943 2.3569093 19.677069 18.830614 -6.8237348 -0.44272378 -14.536408 1.9034724 -20.984343 -0.8124396 2.6712132 -4.927889 3.0937963 -13.550925 4.689738 -2.2271743 13.663827 8.111487 7.236368 10.760958 -0.0035676397 9.872746 7.051922 2.7178469 2.4108381 0.6894824 -1.2299125 -0.715389 8.673866 23.123516 6.2015753 0.2614826 -0.38088965 3.4762197 1.5896988 13.952981 3.1604903 -2.7420626 -12.058504 -5.2291055 -1.804991 12.161217 -5.0532136 -2.8318365 7.7166953 -8.735208 -5.034501 -4.70549 -3.9561608 14.44512 -6.4873266 -16.415411 -14.035041 6.364299 6.61736 5.6269994 1.8053858 7.6607676 3.3001533 3.2984061 -3.476889 4.223027 16.485298 -1.2979352 -19.80878 -9.121421 -7.369233 -3.7584481 -5.379076 1.2438508 10.161472 -0.09397183 4.207998 -9.648976 -5.6782265 -6.7691045 8.298216 4.414166 -12.994134 10.66729 10.516081 15.530527 2.7701519 -23.502855 -7.0333433 7.5930357 -12.197568 -8.649359 3.6776347 1.0095605 0.062481403 -5.7016487 12.392197 6.393777 14.707177 -2.0023935 0.22107533 2.3170414 4.1413813 4.396131 22.745903 20.475431 -3.6532001 -10.269622 7.121079 9.183916 -0.1150931 -5.4731135 6.527326 -1.030456 13.350509 -13.912535 -9.245754 -6.442308 18.315859 5.430758 9.578646 -13.241608 25.462534 -3.6154737 2.6597443 -23.457098 -2.9922175 -10.715264 15.169424 4.9721866	Alpha-D-GalpA-(1->4)-alpha-D-GalpA-(1->4)-alpha-D-GalpA-(1->4)-alpha-D-GalpA is a tetraisaccharide in which four alpha-D-galactopyranuronic acid units are joined via (1->4)-linkages. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate acid and a tetrasaccharide.
10091080	0.8526608 1.9106934 1.0909369 -6.6004667 1.5673623 -5.9741096 -3.3882158 4.9267306 -3.7669206 2.7630436 7.141919 -9.606423 2.126694 2.9819827 2.5295851 -2.8588583 0.94421273 3.5908484 -11.385738 0.69476724 -4.546217 -6.4435945 0.74141616 -12.577734 -0.71417034 4.647664 0.30352303 9.8500395 -5.370031 -4.1188564 1.0305235 -4.396135 1.1622658 5.6893916 4.4512076 5.4832087 -3.9043403 11.534854 -0.86293155 3.6313288 -2.7343502 -5.029068 -0.022052385 -5.4363446 -5.4722424 -1.4100876 1.5784646 0.621564 1.8968563 8.641957 7.3985577 2.0551465 4.9887714 6.184894 2.8217158 -4.238562 -2.0148106 -3.0748484 -0.76335377 -3.031248 -3.8052707 -8.7065525 0.052706756 10.043751 4.7199383 -0.31608355 -0.39420936 -1.7082453 1.5064399 1.0777826 1.7463385 -1.6171924 -4.262341 4.8440037 -2.7358196 -2.0322297 -4.2115235 8.577924 4.9815497 3.7699425 -4.879652 -2.9156277 -0.22670698 4.7146864 2.3191118 -0.8147439 2.494317 0.44912446 13.370171 -5.157148 1.0126121 3.3242135 3.9152377 -0.9497709 1.4945195 -0.5172873 3.0739918 0.5643425 1.9444425 5.1889787 5.264048 -0.36869508 -7.2217607 -1.2708333 -5.1086597 5.296622 1.2016395 -1.8304622 4.154502 6.034607 -4.513814 3.2368195 -7.1815453 -1.2555484 4.1944385 -3.14233 1.1377614 2.3274388 5.2175303 10.450509 9.628602 3.0775478 -6.4752326 -1.8543425 6.007128 -14.1073065 6.879446 9.827078 -0.097017646 5.7691016 9.992987 -4.8270683 -7.874671 3.0624156 9.947666 1.3749514 2.8958921 1.6238 12.664801 3.345465 -8.110176 0.2406491 -2.0638356 4.967874 12.045306 -15.620839 -4.6341023 7.1702027 -9.010207 2.0721052 5.4060106 -1.1228426 -11.469202 3.256142 -5.5511446 4.494866 7.2322755 7.8056746 10.700375 -3.8797753 -9.218133 1.914819 -4.6567016 -8.24927 8.842757 -0.24178071 8.382979 10.286253 -4.812666 3.7852302 3.6425915 8.749771 1.8158026 1.0648953 -1.3452103 -1.805845 11.72726 5.2160954 -11.385644 -8.737809 3.425121 0.5593607 -7.833314 -0.72931015 6.9296403 1.9468669 -4.934429 2.3849607 3.0186574 7.94291 4.054613 9.403275 -1.7725154 0.112336025 -2.9383304 0.38676935 2.121015 4.128868 3.16941 0.31265154 -4.617721 -4.7080984 3.759692 3.664714 -0.63028365 -7.1335416 0.1469545 -0.057713285 2.0474975 1.7232016 -4.4253836 1.7393042 4.204182 -7.729419 1.9564912 -0.2530362 -6.4635353 0.67634916 6.333623 -3.711603 -1.8821651 1.6197133 -7.07297 3.064231 -16.023998 1.1763071 -0.32443658 -1.051583 -4.282392 3.1536813 2.059983 5.4809685 -3.3795848 -4.7605424 -1.2023354 1.6608028 7.168007 0.78872335 -2.672198 0.37804163 -0.11971534 -3.654932 1.3336761 -1.9006765 3.2767866 1.8929472 4.2201376 -1.6178536 -3.5328538 5.9088664 3.8358297 2.1203926 -0.11297854 1.8636771 -1.2949953 -3.146765 4.295556 -8.003969 -4.5450587 -5.8807592 1.2650721 -6.6125803 -3.0199974 -1.7890118 -0.2293228 0.33973926 -0.31338108 -4.5717335 6.1437397 0.24396633 -2.5602381 -5.072991 1.1878084 8.187359 3.7433176 5.3902125 -1.5750602 -1.1896025 6.482246 -3.8304274 -8.325575 -4.608548 -5.5012693 0.12371044 8.991668 0.10960132 4.3493237 -0.6913936 7.7505784 5.04349 7.5092444 2.938363 6.9296255 -0.9982915 3.261418 -8.125335 5.1857743 -1.9365419 4.14731 5.744434	Ardisiphenol A is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-pentadecylbenzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is a member of resorcinols and an acetate ester. It derives from a 6-pentadecylbenzene-1,2,4-triol.
53465563	4.5144215 8.787041 -0.43336362 -8.690411 -8.949647 -13.4998455 -10.754638 0.3904548 3.441605 7.805054 13.287723 -9.057936 1.5206107 7.9219112 1.4417335 -0.79027736 9.811486 -1.5832663 -18.83792 6.098439 -5.526099 -16.99983 -10.449444 -4.9981256 -11.598428 -3.7462323 -0.1591995 21.690483 -1.4142809 -10.589791 3.3879223 -7.9733996 -5.635872 8.787612 15.176829 1.7433263 -2.3605263 11.729925 -0.888168 0.018308088 -7.0969715 4.872203 9.001759 -9.970349 -4.9103036 -8.512474 -0.3038588 0.27549815 -0.7300943 10.980708 14.158961 -6.385395 6.0388813 2.778723 7.0518622 4.0003657 -3.2158034 3.58624 -4.729496 -1.655678 2.3977726 -10.987633 -1.1737655 22.263237 -4.352134 3.9704008 9.107387 2.6634288 6.5389833 1.5523415 -6.3733068 6.00495 -13.677746 2.1025815 -0.5899039 -1.9224832 -10.7250395 17.020657 4.238873 11.971111 -9.900201 0.69868237 0.94449216 12.540829 2.125623 -12.646714 6.9695997 -2.131947 24.747309 -5.88498 1.3904052 0.5539849 -3.148086 3.046281 -7.839963 6.7677903 4.5434 4.284855 -3.4822106 -4.2611523 6.374144 -9.50325 -12.678294 -4.1025553 2.423826 4.0607533 -4.541661 -13.07934 -7.5173535 14.266832 -6.9129915 -3.5367634 -3.9306555 -1.2459998 11.082066 -3.306456 -1.5996835 5.97525 8.007085 9.285375 3.867988 1.6794591 -5.7069054 -1.3194871 8.034941 -20.46306 19.893085 11.050868 -0.48443 10.100697 11.572348 2.3898344 -17.477695 12.629197 17.190413 5.978923 3.4997466 5.4994483 17.852484 9.1821 -4.7547283 0.5913148 -7.2584968 1.9842731 6.897212 -20.213594 -6.3077197 8.037273 -7.7974586 -1.7359356 -4.4321947 0.8616916 -15.922205 5.2580867 5.4519176 -0.50753653 11.118751 9.7403555 13.150843 -6.883827 -14.160683 3.0400088 -5.1615796 -12.230685 -7.383819 -4.5132957 22.568453 11.481153 -18.191904 0.6136716 4.5281267 14.728556 0.8162782 7.4059553 -8.62104 -6.922339 8.392088 13.041431 -9.042982 -8.220862 -0.9340437 4.853902 -15.659285 0.35172448 4.904648 1.1600416 -11.395157 7.78992 3.3799176 5.7503963 9.829113 13.539744 2.5345776 -4.3575706 6.855435 -4.5450993 14.292247 1.1103418 1.1305473 6.809151 -2.5162735 -1.6486769 5.096732 14.495548 3.113635 2.0827234 9.371161 1.9778892 6.6826987 10.142147 0.15571699 -5.2237363 -0.8122033 -11.19167 0.73140275 5.698952 -3.3713195 -4.1885233 4.5237255 5.4132915 2.3186016 -1.8605913 -8.218358 4.7735167 -10.430593 -3.861366 -5.1886296 5.033992 0.36074787 6.7049675 6.450623 5.3916597 1.858181 -7.2116876 6.3686604 6.874875 7.501289 -1.5512815 -8.58761 -7.149687 -5.7176514 4.855816 -2.9122775 2.1467943 -2.3632674 -7.168492 -1.357899 1.6546625 -10.420189 -8.253796 5.5505347 1.4733009 -3.024525 0.38157678 -1.2994914 3.125556 1.6079066 -2.986648 2.7433076 3.6737971 -2.9897096 -2.076022 -2.7467399 -2.3686838 0.42571035 -0.94178283 -0.9000217 -0.22684509 6.6221538 -4.429769 1.6273577 -8.245519 -0.10625609 9.112926 12.79014 -2.5236425 -2.8185234 -0.934028 -1.3980584 -4.3148212 -15.041066 -2.9812393 -3.5514243 7.890896 5.0161552 -2.7169595 -5.2981644 -5.022686 7.2010922 3.5059924 10.689526 2.8712351 16.476639 -4.167782 -2.7275188 -21.053751 1.792967 -2.3965018 1.4124475 10.3763	Ajugaciliatin A is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a carbobicyclic compound, a butenolide, an acetate ester, an organochlorine compound and a tertiary alcohol.
5994	5.262184 5.2279563 -4.1820836 -1.4981205 -4.736496 -5.520852 -6.102725 -1.5134425 1.6317916 8.39548 7.459217 -5.875149 -0.51063734 10.687357 2.411356 0.89289355 10.18713 -2.0346987 -7.6213717 6.186962 -5.804674 -7.692029 -9.122909 -0.22610155 -7.88008 1.1612967 -0.30382833 14.639463 -0.18229005 -5.387039 0.11528043 2.4573047 -0.8533605 4.9052014 8.733905 0.5464862 -1.07479 3.6004784 -3.176865 0.6900861 -4.6338625 3.456767 10.635731 -1.4655396 0.28341937 -3.581313 3.255712 -3.7610636 -3.2238667 4.227262 5.6358685 -4.5758653 4.026001 -0.6355729 2.7446256 6.506739 0.4532304 4.668436 -1.8223451 0.80602986 5.593059 -4.842404 -4.197813 7.5567703 -4.007971 -0.5854187 2.5482552 4.508595 2.630157 -2.4396238 -3.4499328 1.9699347 -4.549102 -0.9124909 5.5794315 -6.217977 -2.475191 8.351278 5.0053954 4.1215134 -3.151615 -3.031857 -1.0978818 7.7863154 2.5658987 -7.2074738 4.424859 -4.0522885 12.552069 -5.4853344 4.1989884 -1.616523 -3.5522895 3.4589763 -3.7738736 5.6377196 -0.96574855 -0.44134378 -3.7386649 -2.155908 -0.119389504 -10.53481 -8.880096 -0.24204326 5.242665 3.0986886 -7.1742616 -9.479869 -6.0462203 8.179719 -8.720857 2.4900603 4.284979 0.31207365 6.3977084 -5.083535 -0.84124655 -1.2681279 4.6281123 6.633187 1.8131937 2.9390917 -3.0025218 -3.7300546 7.5756493 -9.303929 9.268796 4.3999066 -3.3855958 9.358097 4.0800543 2.470822 -9.273052 1.3176516 7.3017306 3.5656202 6.1162696 4.557197 8.057799 7.6536183 -5.4519644 0.38072085 0.003633976 5.833348 -1.0879391 -4.785964 -5.147849 4.041013 -3.2984767 -0.25456798 -4.501046 -2.6594095 -5.8234234 1.3768187 4.933608 -2.7165556 5.2155848 3.209185 4.6637335 -3.2754033 -5.550126 2.8936393 -7.648066 -4.0092783 -10.915953 -3.215185 6.1679535 0.92713547 -5.0889964 -2.5691955 -1.1818587 2.418342 1.6807716 2.1098044 -2.095308 -3.7119033 -0.8640084 8.234872 -1.5365055 4.0610666 -1.807575 6.8391547 -8.152077 -1.1133002 5.106111 -0.02531629 -3.5590487 1.6354315 1.5464188 2.4742026 8.04371 5.631878 6.9051228 -6.6837482 1.1628 1.2163646 7.5452876 -0.4109392 1.2085956 2.3392 2.7394323 -1.0816562 5.3813148 6.2504315 4.7279787 6.818148 3.2721963 -0.5023303 1.4727821 5.993823 -0.87439346 -0.48275214 -3.271382 -5.077205 3.8962164 2.316501 0.49714077 -5.0834107 -2.1395047 2.3589725 5.767183 -5.1577587 -4.3295956 0.14764607 1.3920748 -5.947528 -0.47596183 0.49024636 -0.5153731 3.805032 -1.0598274 -1.0196207 4.976555 -3.0310118 2.451959 4.605266 2.4860294 0.16417204 0.22017506 -7.935631 -5.2614217 -1.8214558 -4.5309296 2.5401082 -7.238645 -2.9228666 1.1949179 5.852342 -1.7666517 -4.472059 2.717301 1.020128 -1.8039939 2.1665328 -1.4300427 6.941541 5.3081403 -2.3060577 3.000351 1.1794866 -6.731101 1.5897163 -5.20738 0.41526783 -7.452384 -4.438697 0.503598 -2.13148 4.132891 -1.1033616 -2.4455364 -0.52492684 -3.5680935 7.9192996 6.555394 -3.3575172 -2.3982663 -1.8975557 -2.4566126 -7.6653247 -10.329658 -3.6704588 0.7791613 1.4129537 -0.33703697 -7.422364 -10.272488 -0.69870603 8.105593 3.2839122 1.1960888 -1.4697511 10.134307 1.1324389 -3.1133847 -9.027191 2.680991 -2.980433 0.2342414 4.7567058	Progesterone is a C21-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species. It has a role as a contraceptive drug, a progestin, a progesterone receptor agonist, a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a C21-steroid hormone. It derives from a hydride of a pregnane.
135903083	1.0299871 8.280194 -4.837439 -6.518579 1.7125682 -17.817335 -15.06972 14.383901 -7.0325947 13.511099 23.851582 -22.227806 0.24532416 20.75466 15.274241 -18.458836 5.4237475 3.1088417 -25.27891 8.23554 -14.839733 -12.335499 -6.522656 -13.46861 -0.67362666 3.225728 0.40037686 20.034407 -16.225306 -17.267088 -8.394871 -6.906518 0.19743389 14.36006 4.6198764 14.135498 -0.42764235 13.345513 -4.477489 0.113250226 -5.2296925 -3.562917 13.810185 -5.969019 -10.78462 1.6858675 16.519512 -9.5714655 -6.322106 6.3427835 14.7676325 0.60003096 14.612068 14.647537 -7.7622356 5.058393 -13.205988 -3.8099163 -7.309039 -6.3048286 9.28191 -4.630086 -7.522316 3.5777612 -5.9560156 2.0100796 2.6671267 4.346853 -2.338151 0.41551477 9.6155405 -7.299941 -6.7019095 -1.5542474 -4.654028 -10.277271 -11.263572 22.113863 21.743708 22.744322 8.711457 -8.884935 -2.9414804 11.836896 -3.4345198 -2.2035213 -7.502519 -0.72365284 22.902323 -4.820332 -0.13949518 -6.1186943 -3.8419077 -0.9801071 0.42795098 8.419703 10.39195 -1.7762564 -13.933889 9.212634 -10.582968 -9.334792 -16.960176 4.3672495 -0.89923745 7.603904 -2.1062355 -12.748501 8.327778 8.791001 -21.875034 4.277522 -8.78894 -14.793454 11.333597 0.87047064 2.504381 -0.7709943 -0.8738767 30.984764 18.73572 -3.253941 -10.046521 -6.2533956 18.056602 -21.814306 19.28229 7.235428 2.6638803 11.204422 13.927695 -8.564777 -10.927109 1.6897471 15.138501 4.741413 7.168182 -8.3230915 13.600353 16.686394 -14.4 2.9108348 3.7287571 4.761367 25.838385 -16.011623 -17.204145 11.727037 -8.7870865 -2.8415055 16.13029 -18.24389 -19.355486 -1.4454006 -0.9835806 -2.497164 5.826754 3.8951154 10.470349 -7.7211366 -2.2303712 5.282003 -13.776506 -2.543125 12.933148 -3.8645217 18.544512 8.939673 -11.9942255 -3.4868236 9.586766 8.112887 9.407362 -1.1940157 1.7107742 -1.3575065 17.087395 10.521087 -11.810425 -2.72264 9.942482 10.211734 -18.8077 -8.704489 7.119896 6.8620987 -20.087763 13.018232 0.28654692 4.5351906 21.574175 12.492926 2.5993812 1.3284004 -7.6023035 -7.422864 14.495762 0.1659613 1.9212885 -1.2899623 -1.1572523 -23.91331 9.963103 14.198409 0.5498085 5.087815 2.6780772 -8.700596 15.3023615 8.643727 -9.964914 17.101376 3.441006 -3.0203948 14.605565 -5.7457805 -3.033683 -2.966865 -2.9816637 -5.177101 3.0364072 -11.86155 -19.783014 -1.3727523 -14.42826 -7.9788737 9.751553 -2.5910966 10.071518 -0.28499985 4.7822638 23.314127 7.4903383 -5.9407597 -0.25432742 -3.4749491 4.303858 -1.127995 -6.279448 -11.595798 -1.0584537 -14.287125 -15.000603 2.1858776 -5.1949134 0.58277214 18.889551 -0.23659152 -13.9472685 3.334734 6.970751 17.964943 10.798751 -1.946906 -10.963943 -4.580854 10.184474 -5.3673368 -2.8123398 -20.538067 5.7733793 -12.6490965 -8.467381 8.369077 -10.6707 -4.131142 3.2172537 4.5949726 5.525124 8.296664 4.726832 -8.042699 4.4096556 31.947393 19.779266 -0.8031931 6.268679 13.807616 6.3733807 -9.199137 -22.498783 -10.305672 -11.126945 13.168644 22.765942 -8.636041 6.3699026 1.1185187 21.7153 9.387505 18.718212 2.579558 20.199217 -4.0238404 4.2301097 -12.887451 2.7456765 4.7888217 14.649032 11.875615	DY-677 is an organic disodium salt having 3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-677(2-).
5161	-1.763289 5.3403487 -1.8109634 -3.253145 0.035471573 -7.576865 -5.4155483 3.4907703 -2.127282 1.3219755 3.9086719 -4.114572 1.0157728 4.381803 4.1998415 -1.5248702 2.716455 0.9343723 -8.163537 4.532176 -3.1100686 -2.4801757 0.963762 -6.6094093 0.992853 -2.6108625 -0.68109363 5.404723 -1.8506845 -4.5655756 -1.3996209 -2.1512315 2.6449466 3.1440396 -0.1981901 4.934195 2.978872 2.803021 0.36148188 1.5720783 -3.8702395 3.9294508 2.0332887 -4.386179 -2.4181626 -2.1362848 5.560794 -1.9865773 -1.5064063 3.3635538 7.413847 0.34664607 1.7998393 3.3009574 -1.2986436 -1.3320572 -3.5213137 -4.6237664 -3.559578 0.32659134 -0.83650964 -0.6970632 -1.0600994 2.1276207 -2.1719224 2.8634844 -0.23006248 0.4487248 -0.9459406 3.4279063 1.1048388 3.1674857 -2.6157744 1.3260665 -2.2397013 -1.8581592 -5.8643117 5.012098 5.4674335 6.8719606 1.1517017 -4.1695127 1.1346992 0.5578615 -1.5583448 -2.8095078 -0.79734206 -1.7484133 6.165863 -0.88062674 -1.0587735 -5.5259724 0.22927196 2.9905617 1.0895299 0.74372077 1.4151957 -1.4460541 -6.4970145 -1.1964892 -1.9936186 -3.4287734 -5.0036125 -3.1017542 3.2215748 0.6616655 -1.0408876 -5.4958615 1.7548393 -0.0049869865 -0.89026225 -4.1534 -4.0841637 -1.021503 5.1234493 -2.5284126 3.567913 2.0793827 0.65778834 4.5289793 1.0941385 -1.1568718 -4.571138 -2.1458962 6.582743 -5.528479 4.4067445 4.76569 -0.20524111 0.15331176 4.515527 1.1230221 -7.6727924 2.3300674 5.36496 4.2193594 -3.0482984 -5.3310122 2.0324633 5.382168 -1.7833661 -0.88670343 -2.1526723 2.7161405 9.571007 -7.0650334 -1.3430479 1.1051155 -4.4841137 2.3572628 7.7239885 -4.669934 -10.310867 2.0531716 -0.5322702 1.392232 4.2900414 -1.0946018 1.2961282 -6.713605 -2.9053972 -1.1491518 -2.799357 -1.4963331 4.3250947 -3.4346073 10.323909 4.261782 -4.731532 -3.366095 0.2519297 -0.57797873 6.17652 -0.1614261 3.5803056 -2.2611692 4.906529 1.6897216 -5.6060133 -0.65001625 7.3230104 -1.82084 -6.731839 -0.673853 2.8998332 0.2979129 -7.0948505 2.2270188 -1.9220132 0.9938821 5.4030247 -1.5692499 0.77108604 -2.0471127 -6.021848 -1.9026492 4.308939 0.13732997 -1.1036352 -1.0688454 -1.6733804 -7.502941 1.1445733 4.142703 -0.09930475 -0.014248945 2.3492055 -1.4412234 6.193282 4.19769 -1.4062539 5.69171 0.9485545 0.4495317 5.7696066 0.40072387 -4.237484 1.3678168 1.8695092 -3.3036795 1.9780706 -4.531623 -6.650839 -1.2276407 -7.374878 0.051189013 4.705166 0.06647043 0.70832694 -2.7568624 3.0008602 8.786612 -0.011013744 -1.4762992 -2.4422646 0.8580039 -2.0200543 -0.038686536 -0.40443105 -0.82443076 -0.21980341 -3.0311937 -2.730963 1.2065936 -0.80308694 -4.381482 2.8705866 0.3858356 -4.232967 2.8307068 2.7389994 5.2075834 2.548937 -1.8460087 -4.1848855 -0.034640998 2.8009846 -4.772581 1.8050114 -4.7870383 -1.2009923 -2.9762049 -4.9502525 1.2195264 -5.7320995 -1.990793 -1.5976323 1.2848659 1.125368 3.3060572 3.0124629 -1.5388571 2.365654 9.1034775 7.840982 -4.348624 2.2819169 3.4470682 -0.5922701 -0.97718763 -6.689433 -6.2491155 -3.7955096 4.694236 2.9962883 -2.877765 5.2986956 -1.6707686 3.648436 -0.6862081 3.203985 0.91947234 5.1091075 -2.3324442 1.7691 -3.5943859 2.2079039 -0.90631425 1.8885136 5.064715	Salsalate is a dimeric benzoate ester obtained by intermolecular condensation between the carboxy of one molecule of salicylic acid with the phenol group of a second. It is a prodrug for salycylic acid that is used for treatment of rheumatoid arthritis and osteoarthritis and also shows activity against type II diabetes. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a hypoglycemic agent, an antineoplastic agent, an EC 3.5.2.6 (beta-lactamase) inhibitor and a prodrug. It is a benzoate ester, a member of benzoic acids, a member of phenols and a member of salicylates. It derives from a salicylic acid.
91819737	5.7213664 10.901654 1.8585863 -6.5188518 -4.0079384 -6.8385105 -8.318954 0.9308192 -12.591833 9.212333 15.615053 -6.249928 5.7841105 3.9081123 2.9240763 -4.797398 6.917852 6.2561307 -14.168509 4.4159846 -1.8739483 -2.87089 -0.23480858 -8.809953 -7.445072 5.741747 4.941643 13.287507 -5.136922 -7.2966948 -1.0563041 -6.8875036 -5.4652405 4.695744 16.573135 8.299606 1.3299533 7.5139294 -0.057446234 6.2170725 2.8933494 -9.323382 -1.5648308 -0.31794527 -8.345307 4.705913 0.0057910215 1.1860085 -4.1866617 2.7872417 9.943866 6.958561 7.7864275 6.706487 1.823125 -4.9101133 -2.5941925 1.5556582 0.71432364 -5.287898 1.426588 -9.280846 -1.9134972 11.218742 2.7929726 0.8681561 3.919553 -0.23073223 5.7076235 -12.835831 7.094158 -1.4624712 -5.497686 -0.39566368 -1.9079692 4.3021984 -5.0406547 8.840006 4.712611 3.4573236 -3.5179636 1.2333074 3.2810998 12.044091 2.3440118 -1.5641035 -3.8709443 -1.4486935 10.269969 -8.217603 3.0284593 2.7105322 8.711269 -3.3496535 -3.5466545 1.1825529 -1.7163454 1.4351901 -0.49322298 3.146529 5.22233 -0.55879277 -6.420331 -2.3040502 -7.611434 6.377612 -2.4065886 1.5257667 5.0936484 6.6201577 -5.7251153 -0.78265095 -13.171567 -6.4888186 -1.264707 2.690933 -9.756466 8.726581 6.9866548 9.878234 15.4361925 -1.3285882 5.975891 2.128088 10.909477 -20.104755 10.513132 14.701824 -6.7662 10.906376 10.4651985 -7.65428 -4.9803324 1.8096943 8.883272 -6.138943 3.5769014 -1.1130186 12.49613 4.789039 -1.4609455 0.12653737 4.333424 6.0467253 8.963614 -15.869653 -3.2828405 9.359998 -7.245697 -2.4484375 -2.726114 -3.0543916 -12.1602335 2.648622 -0.6821883 -0.42884654 -1.9423102 9.108369 14.305083 -3.3710415 -11.584077 8.793106 0.86004716 -5.4037175 10.74761 0.6520088 1.4515402 10.9258 -2.818921 5.6229906 -2.0343556 8.994295 -0.9931419 4.2891226 -0.8072769 3.7898052 12.252283 3.0589275 -4.7039638 -4.456326 1.821798 3.5611238 -6.767475 -0.82179713 7.3194146 1.8532935 -5.841805 -2.2782967 4.3068595 7.5402627 2.9050941 11.798714 2.0693252 -3.095805 4.0852294 7.7848186 8.524725 3.2199798 6.639934 2.5760484 2.3896337 2.949806 1.8008834 -1.3252652 4.3725853 -4.822651 1.2580911 -7.475852 5.2110243 -3.844592 -2.8358774 3.7627451 8.850557 -9.196944 5.536294 -4.8072553 2.8035164 -9.35837 5.313069 -4.292816 -3.3754272 10.42135 -6.0046835 3.8858876 -16.400717 5.5297084 -9.115955 -1.9215622 -4.8483377 5.8030014 6.0620804 2.0415337 0.9898905 -5.754532 5.041464 -1.6746022 9.011669 -5.2898445 -8.792549 -9.59253 -3.463307 -1.651913 1.7121376 -4.6801295 0.18402621 6.29604 -4.6598344 1.3750916 -4.846002 13.128564 10.257395 3.2961097 -0.7157297 2.8988621 4.652528 -7.061563 11.757523 -0.64768076 -10.449178 -6.739024 6.9377174 -5.370973 -5.0165114 -4.868551 1.4383119 4.243782 10.090362 -3.3420951 9.770527 -2.6110084 -5.424037 -1.7508708 0.052206635 2.7908516 -1.8316642 13.615661 1.133951 4.198258 7.8963075 -5.5369873 -8.678432 8.966697 -4.631114 3.9886272 8.315858 8.944683 1.046917 -4.843717 7.962535 8.467862 5.5829763 2.5927277 4.9667745 -2.1628206 3.2410007 0.19675949 0.72828996 2.6079757 1.6160291 0.81735027	17(R)-HDoHE(1-) is a hydroxy polyunsaturated fatty acid anion that is the conjugate base of 17(R)-HDoHE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxydocosahexaenoate. It is a conjugate base of a 17(R)-HDoHE.
42642845	-2.8010762 1.341048 -4.5799584 -7.311011 -4.131306 -8.891795 -5.920519 5.0288825 -0.07674167 5.366287 12.455416 -12.295871 4.404531 15.929729 11.7666025 -3.7374237 10.668081 -1.3498173 -21.121017 -0.9915334 -2.1474125 -12.175764 -1.5546029 -11.802587 1.2466586 -3.8560717 2.5896418 19.058165 -5.7664294 -4.2662864 -1.9585559 -1.0923562 6.5006914 3.0205894 6.498232 7.181307 0.4697403 4.163854 3.0892475 -3.8022623 4.5803127 -2.1691065 -2.453937 -14.888974 -0.37380394 0.11372363 8.817376 -3.943399 3.8336015 13.266387 9.578039 -2.8164139 8.188555 12.2379055 1.7816 2.8439994 -10.878548 -6.927626 -4.304253 -6.619911 -0.42945585 -6.8657694 -0.65137273 7.449305 -5.167964 0.933146 4.572417 1.214437 1.9537427 7.5140886 8.586639 -1.6458544 -8.12539 1.266072 -4.6418695 -5.3033886 -11.7196865 13.494344 13.200616 4.3996506 -3.6264791 -5.31626 -3.4859514 2.6449583 3.266412 -0.44780964 -0.4634944 -5.499817 13.327663 -4.318875 -2.0808845 -4.968228 4.6407347 -0.31569257 2.459742 1.4772366 5.6585193 0.931126 -3.8334801 -1.5458007 2.8349645 -11.003307 -14.682882 -4.9542146 4.298968 4.4487166 -0.74472755 -3.1614363 5.9156523 -3.0506282 -6.8177786 0.45737082 -8.813172 -1.4679804 4.961415 -8.488681 -1.9542426 -0.4898608 6.9397397 17.463886 9.821597 2.078057 1.6104679 -1.3580253 9.200921 -14.402892 9.99223 9.718886 -7.570445 7.5823603 6.376846 0.9401948 -15.992357 4.519543 18.208912 5.498533 -3.5652936 -1.6613789 17.17955 16.402374 -10.0719 -4.5668707 -4.8724914 11.900235 13.049304 -21.327402 -2.89819 0.22577825 -15.885645 1.0828708 4.778484 -3.1464756 -26.557508 8.070228 -1.0635786 1.7577018 11.109242 9.190253 7.9130464 -12.334201 -11.93634 3.792632 -2.0046194 -10.628832 11.518821 -4.710919 12.128163 11.183532 -5.6352143 -4.5693398 1.8384876 10.654316 6.845024 -0.29132235 -3.5252573 -1.9149137 11.776753 7.780392 -7.1953683 1.1707606 4.3916883 -3.5430107 -15.596114 -5.6374717 9.574646 -2.5769234 -9.658751 4.827875 0.24400364 3.004707 5.72637 7.3577375 4.058084 0.13803984 -6.2941856 0.5902538 8.545897 -3.4441175 -0.8648228 0.68099755 2.7461262 -9.318684 5.748024 6.385476 -3.419852 -2.9372268 1.3716562 -6.742448 5.9758754 0.7744084 -7.1560464 9.328206 0.2390565 -6.560193 6.8315635 0.18272224 2.5372126 4.1393847 2.336813 -4.9377275 0.99611 -1.4960504 -9.31358 2.5127115 -12.317209 2.2274997 6.186613 -2.3996985 2.7120407 -5.0200505 5.8699656 9.237158 0.36609933 -5.3207226 -2.431091 0.5022869 -1.6104697 -3.092549 -3.0431373 -9.032956 0.6490156 -4.1037326 -5.563194 -2.867002 1.9455864 1.4991813 4.03023 0.16034454 -4.171342 6.6709027 2.2576559 6.3354926 3.5716343 1.7171046 -3.2273834 -5.392298 5.49426 -10.973949 1.2008287 -8.128658 -1.0497563 -14.22963 -8.643694 5.3999524 -9.311522 6.2773075 3.4285314 5.476501 4.0878954 4.828229 2.800733 -4.900133 1.7353054 17.503902 9.202578 1.3867363 4.832833 8.120767 5.4932694 -1.9465488 -18.450855 0.6562025 -11.039048 4.742291 10.574154 -8.689644 2.7337298 0.2261938 15.532476 7.21436 6.445253 3.2751873 11.103044 0.27818775 0.97791195 -9.460626 4.710326 -0.21711963 4.919946 3.8292122	Macaranone A is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7, 3' and 4', a geranyl group at position 2' and a prenyl group at position 5'. Isolated from the leaves of Macaranga sampsonii, it exhibits cytotoxicity against several human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of flavonols and a pentahydroxyflavone.
53477650	-4.267844 12.063887 7.290836 -0.7731148 1.1543679 -33.240547 3.673171 -0.90713376 20.20894 7.229977 -1.1802448 -8.892624 -16.155354 11.5624275 8.576229 -4.8587456 8.860131 -14.330212 -39.568886 18.779613 -9.293282 -24.13641 -18.463928 -8.381 -14.873396 3.8199687 4.078723 9.8255 2.6495965 -9.279811 3.903108 -2.8746982 5.2779927 14.451322 28.222239 -0.29143608 -8.813286 16.569016 4.107551 0.054356582 -18.743612 6.032628 -3.3705037 2.1237042 -4.881391 0.7247015 -1.605925 12.21055 -1.8656868 34.75042 11.527848 -5.1418357 16.617722 2.1667435 24.741077 0.30187905 -6.6762857 15.891828 -6.2767215 -3.921891 7.053384 -12.351604 1.4869897 8.966156 -9.844829 -0.69241846 6.856997 7.024713 -2.0674648 -12.920896 1.3557428 7.9190297 -15.544534 7.2602205 0.4949914 -11.131506 -27.283438 18.784735 -1.8528388 3.3943987 -14.093794 -12.0241165 -8.909778 4.4515395 8.773 -3.0805042 15.611397 4.610018 12.811443 -5.7149906 -1.4384662 -0.870954 -0.96704197 5.013565 -2.3771372 -8.744706 13.967676 5.5607486 -0.1726784 -5.9694796 15.67663 -1.0259124 -22.8587 -0.74269044 15.389559 7.1153746 -1.4485494 3.634271 3.2525878 7.2883525 -11.908544 10.621471 7.5755515 -3.9800594 24.17761 -16.081558 -7.587588 8.282997 17.036312 13.596642 15.849509 5.6311316 -19.751186 -5.974924 10.351327 -31.863794 25.869993 13.110259 -20.513653 13.114323 -0.31282073 7.029053 -19.587711 26.696886 35.196636 7.697976 9.089102 -5.7182236 25.24605 22.367517 -14.280997 0.1715532 7.1181927 7.133887 36.644188 -11.903063 -13.296536 26.45491 -21.079191 4.065207 15.262811 6.8750257 -15.92953 6.2049556 -0.101821035 10.037412 30.579487 16.646374 32.391815 -7.0406017 -29.882574 1.7035722 -14.258767 -1.0766202 9.801426 -4.305357 46.693516 12.017168 -17.460888 -0.25010532 12.876538 18.354204 13.839843 -4.4955845 -5.4044456 1.4930708 21.097769 20.429617 -4.8160243 -2.6725872 -18.05772 3.902948 -16.226309 0.19172785 1.8087102 -6.4786253 6.005488 -14.068392 5.7547536 -1.8744798 10.905268 8.811628 3.6938725 11.494828 0.9886378 12.937095 2.8655927 1.7599859 3.3722506 3.8293023 2.20296 -2.2968001 9.141597 21.928215 9.1088295 -1.7703947 -4.3210135 1.0685027 -0.53017116 13.754016 3.59477 -3.906509 -13.005642 -6.6113977 -8.879055 13.567213 -3.7565732 0.69445354 8.374341 -10.873442 -4.119495 -2.3288624 -0.6925035 16.189568 -6.57964 -16.439222 -15.8993635 4.85454 7.9633493 7.6318245 0.49105912 4.169658 4.9004483 3.3711975 -4.3945813 1.9483653 18.360435 -1.3175073 -22.87937 -10.028925 -5.986904 -2.8359468 -1.1763096 -3.5604217 14.142032 4.50339 2.3890169 -11.626363 -4.349698 -3.2123506 5.632662 5.5077667 -11.244476 9.204592 11.661602 13.932433 -0.13073277 -24.546703 -11.252883 6.318317 -12.197142 -11.032273 4.7758746 -1.5787054 3.2418573 -7.1918263 12.074115 8.869688 16.299911 -3.1848636 1.867265 1.4322642 1.5449557 1.440702 25.639692 24.066912 -2.1745236 -11.434241 11.990638 10.71467 1.3855643 -5.148214 3.356999 -0.019419149 16.661802 -14.989323 -9.929455 -6.8718586 20.31463 6.116509 7.6466317 -9.433797 28.774986 -2.1853864 7.5566397 -24.339283 -3.6749687 -6.255838 13.952485 6.4157157	Beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a linear amino tetrasaccharide consisting of D-glucose at the reducing end having an N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at the 4-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
71598539	1.971761 5.1980066 2.2200358 -6.190583 0.7205222 -4.9583216 -2.7903566 4.6289887 -3.7196136 2.8762374 4.8847075 -6.444018 -0.0054756105 -3.1610582 -1.9205816 -2.922544 -0.6925371 3.7979367 -8.649331 0.13966127 -4.836751 -3.3187816 0.13554922 -9.915822 -2.1912024 4.7323694 0.7009361 5.9874797 -4.688895 -4.8738184 1.3278221 -4.8478174 -2.0980704 4.74353 5.6262784 4.792579 -4.0181165 11.320053 -1.6976109 5.441715 -2.6716056 -5.664818 -0.9100677 -2.762055 -7.594628 -0.23660594 -2.2376907 4.111446 -0.69286513 7.0045896 5.9273667 3.347833 4.5437465 4.1501393 3.942728 -5.1065617 2.3681147 -0.356403 -0.26842391 -2.7912457 -1.452528 -9.304274 2.2656431 10.2358265 4.1542654 0.3663956 0.8241614 -1.6611365 3.035385 -0.25610557 -0.5000263 -0.3370587 -4.136822 4.648788 -2.5057056 0.051099103 -1.8798625 5.486151 1.2792561 1.9632939 -5.9560304 -1.8042469 0.40805602 5.359707 2.5335407 -0.7859189 3.9758174 4.2171206 11.088479 -4.6561155 1.9905583 4.3320127 3.3345304 -0.5234541 1.1150455 0.08242434 1.7567834 -0.10302243 4.2378926 5.1650553 4.8135347 3.026192 -4.5143504 -1.5659792 -6.855285 3.2503028 0.49925563 1.9759861 1.9824798 6.884822 -3.3788712 2.9571114 -6.567905 -1.6725335 1.8251588 -0.6410432 -2.2565143 3.763925 4.774487 6.7157006 8.682312 3.1621468 -6.509713 -1.2491175 2.868246 -10.895687 5.9958496 8.949193 0.924649 5.2972775 8.860588 -4.3565326 -3.9612553 4.468516 6.9423084 -1.2990993 2.6230984 2.922575 12.055307 0.30362853 -6.537419 0.48699328 -0.40802383 4.1579857 10.369026 -12.990078 -3.7997286 9.057309 -6.697847 2.227361 3.19192 0.55985266 -6.3910494 2.462698 -4.0368376 3.2287881 6.3984246 9.373974 12.833984 -1.2786993 -9.119202 1.1769373 -4.8439507 -6.2583914 6.3303485 0.52125376 7.349777 6.6746826 -4.740567 6.6622796 4.2068977 7.806316 -0.5495065 0.28951064 -2.6867962 -0.21878049 12.027744 5.806851 -9.927178 -10.724538 0.65811586 0.5596639 -5.1869607 1.9108863 5.865276 3.34339 -1.1551698 1.4296635 4.2823434 6.910038 2.164585 10.661505 -2.124963 0.2355738 -0.2155444 0.77238286 1.8560236 5.979522 3.524823 1.3964038 -5.280609 -1.0668489 2.9854267 4.1573224 1.8016768 -5.887707 0.21735029 0.37410855 -0.08519748 1.9864066 -2.7246346 -0.7883546 3.9599867 -6.9304175 -0.49281543 0.15273058 -5.860993 -1.7790055 8.0695 -3.2328866 -2.5985267 5.02228 -3.959466 5.3444366 -15.147738 1.3489823 -4.0998383 2.0894077 -5.3340387 5.390231 1.0537863 2.246596 -4.2162414 -4.833416 1.272483 0.43871295 9.765638 0.5462293 -4.959875 -0.14472833 -0.31835514 -2.2010207 3.289665 -2.4987788 4.612957 2.4527302 1.2458884 -1.7505163 -2.9039218 6.0087476 5.374144 0.02167949 -1.2982402 0.9161933 1.3909332 -3.4550955 5.119713 -6.6897774 -5.0702767 -2.4608293 1.5572639 -5.36354 0.3688776 -3.8916323 4.89881 -0.2761999 0.40418598 -5.0527105 6.443139 -3.4596019 -3.2072134 -2.6535509 0.62199473 1.8194103 2.916208 10.111028 -3.7322044 -4.8351274 5.8732514 -2.413847 -4.278948 -0.7121339 -2.1609669 -1.6872174 8.2169485 2.4246457 1.4742652 -1.113841 5.8864746 4.13709 7.302152 1.5669346 7.1479573 -1.3213251 3.1659887 -7.7887516 3.3660629 -0.87359905 4.106157 5.0517945	3-myristoyl-sn-glycerol is a 3-acyl-sn-glycerol that is the R-enantiomer of 1-myristoyl glycerol. It is a 3-acyl-sn-glycerol and a 1-monomyristoylglycerol. It is an enantiomer of a 1-myristoyl-sn-glycerol.
83970	0.3294401 10.740446 -2.952448 -4.440222 -5.1807737 -12.473549 -4.8000216 -1.0243957 3.2913487 3.5696416 10.0146475 -9.815485 -4.7880826 16.23845 6.0215693 1.243069 11.364301 -0.06761649 -23.362595 10.514111 -3.9341254 -13.078069 -3.7801185 -4.604034 -3.7128289 -0.26648122 -1.2345731 14.513153 -0.5574656 -5.7696524 2.4644911 -2.4571466 2.4654493 9.927622 11.342961 3.073749 -4.6421704 7.9253902 -1.3073686 -4.463861 -5.7665286 3.625465 1.0186932 -9.476515 1.1354088 -3.6701012 6.3007793 -2.9933314 0.4365185 13.053284 9.34833 -4.4044175 6.50392 4.2440324 3.2298908 5.9658628 -7.7993298 1.2699649 -7.0466776 -3.6967702 -1.4269283 -4.014984 -3.1736321 11.329774 -5.0394673 -2.7657986 4.6238956 7.671477 -3.6778705 4.483946 1.3357006 1.5345387 -6.9600854 0.7966864 -0.96588945 -6.573493 -12.526722 17.751156 11.17278 13.62341 -7.6657577 -6.8919153 -1.907105 5.395684 2.258723 -5.44501 2.7208242 -6.4887404 16.598042 -6.251569 -0.83907765 -4.102941 -4.5777526 1.1698694 -1.6138715 6.4446707 3.0017936 2.1166847 -3.4318852 -1.6353815 6.4568086 -12.117195 -15.0916815 -3.217725 11.921021 2.4039743 -2.793351 -4.6570187 -1.6608737 2.690494 -8.292428 -1.4839964 0.3608393 -1.728071 15.761749 -7.585155 -0.029300913 -0.6331686 6.7867637 9.416409 6.5463624 3.0347817 -12.543178 -2.0091608 11.580969 -14.318804 13.858578 6.761313 -9.965507 6.1189766 4.8847814 1.7474521 -17.342102 7.3556027 20.778778 6.53489 2.939044 -2.6974604 10.09313 14.681791 -7.8043256 -2.664902 -4.5016537 5.0107236 14.761914 -7.2782483 -9.129089 9.486932 -11.919798 3.3337393 10.660449 -0.07973281 -20.902704 5.0162897 -3.516959 4.246046 14.945211 5.3763485 2.6845627 -10.240597 -9.726975 1.0143304 -7.2036304 -1.7410316 5.9739413 -6.753392 23.667093 9.027698 -7.8518605 -6.6481266 0.9385945 6.312171 8.2260895 -5.383444 -2.1930187 -0.9027333 8.575216 6.7001777 -3.8691344 3.3631957 -2.6938055 -1.0965861 -12.022179 -3.272528 3.5190907 -4.9761076 -5.877358 3.512933 2.9617155 0.6570914 3.9074717 5.8654923 2.088754 -0.013585538 -6.0603185 1.4931962 5.9450207 -3.839993 0.72464895 1.98164 4.1291924 -8.341355 6.149724 9.736401 6.8826 1.2009515 -1.7305529 -2.3515444 5.442493 6.15311 1.5862134 7.3449845 -3.7426393 -2.342316 2.1026366 3.8292973 1.4395686 5.1225753 0.94583005 -2.372815 2.2814586 -9.820968 -1.0056057 4.373417 -9.691477 -8.070622 1.0274456 -4.309753 3.3960123 -1.8655403 6.2978926 9.034595 4.1033297 -1.0253526 -3.141411 1.5592191 0.46914873 -0.41578624 -4.4429364 -8.547913 -3.0212383 -9.533773 -7.2246547 -0.5715027 3.2326784 -3.3960197 2.2144823 -1.8677791 -2.1805222 -2.4526124 3.6267128 6.4536467 2.5734057 4.462927 1.1890904 1.4175866 4.2326803 -12.568237 2.434687 -1.9502711 -5.499016 -8.233994 -6.5022607 1.6158819 -3.968161 -1.048009 5.5350995 2.7030635 5.960515 2.5994093 4.660676 -2.751305 -0.97916317 10.020771 16.053186 2.6058283 4.2459803 1.0546461 3.4113498 -2.0325031 -13.584063 -10.937279 -6.8412175 8.667366 9.748823 -11.787675 -1.1196454 -1.0733614 13.3693 2.5043483 0.68898594 -4.8434515 17.672213 -3.6878958 1.9526702 -13.82114 3.4738057 -3.5188086 4.7687745 10.089251	Doxorubicinol is a member of the class of tetracenequinones that is the major metabolite of the anthracycline doxorubicin, a chemotherapeutic agent effective against a broad range of malignant neoplasms. It is thought to exhibit cardiotoxic properties. It has a role as a drug metabolite and a cardiotoxic agent. It is a member of p-quinones, an anthracycline antibiotic, a deoxy hexoside, an aminoglycoside, a member of tetracenequinones, a member of phenols, an aromatic ether and a polyol. It derives from a hydride of a tetracene.
6410758	-3.764986 5.881089 -5.792935 -3.5357969 1.5128857 -8.769813 -7.314297 2.1792233 -3.9098632 3.2471209 3.6616476 -8.384265 2.1244283 6.943521 1.0130367 -2.4588318 1.6116774 1.3346013 -9.656676 7.603749 -4.8387694 -5.6582885 -5.1223307 -8.677083 -1.4421579 1.1427112 0.7398457 4.533904 -4.2619114 -7.6926603 -0.23876084 -1.6700675 4.2591953 9.157589 3.1950276 5.827548 -0.34613985 0.8945114 -0.25029185 2.8362184 -4.4338045 3.4408567 3.8082972 2.211068 -6.506044 -1.3142679 9.796593 -3.7381375 -3.8071992 1.1302788 9.575511 0.8869116 3.6693072 4.02194 0.37461534 -0.9949274 -0.0672344 -2.8765945 -2.7654974 -2.6325521 -1.9512855 -6.0114474 1.1274989 7.0752616 -6.5034823 3.4828289 0.6967435 3.1364827 -6.4344697 4.237844 1.6461776 6.355879 -6.5174627 -4.7339945 -5.006739 -2.6895614 -10.030223 4.084209 7.9915905 9.422587 -1.5773218 -5.67858 1.8776168 5.40464 -0.18074137 0.2975997 4.43252 3.1184063 12.006367 -4.801032 -8.016618 -4.8316927 -1.3538945 6.8924484 -4.830572 3.6261578 2.350699 -1.9016709 -7.5459356 1.4958922 3.0612981 -5.746479 -8.750411 -3.6226277 6.860911 -3.3723686 -1.0149816 -2.2319036 -3.5538433 6.6102767 -2.5033967 -5.1578846 -8.998953 -4.0416493 7.449593 -5.3241787 6.4058414 2.2454085 4.2472315 8.343051 1.7203373 -4.3419523 -9.641541 -2.2228937 10.212736 -7.769027 14.081421 7.0104322 0.7384633 4.217704 7.8430834 4.072364 -12.225885 6.9371943 14.10556 0.9807926 -0.44516003 -3.7698648 9.242174 7.7902327 -1.6172587 -1.3733758 1.3346686 5.7387686 14.659798 -7.316001 -4.182263 9.566679 -9.57735 0.9839457 9.032644 -3.2199237 -12.650608 1.7402444 -1.4292433 -3.5844364 8.177959 3.1919823 2.9699967 -11.7928295 -5.3131213 -0.45775208 -12.041935 -1.7516745 3.1797493 -10.077356 18.317116 5.6528673 -2.7083576 -4.7195153 -3.4215064 -3.3251696 13.410048 -0.2617763 2.7641428 -3.9628675 9.086184 5.8354354 -4.863315 2.6649563 6.1096554 -2.5954611 -5.19751 -4.7779636 6.0409293 -3.0925298 -5.2999253 3.323979 0.027352951 -0.34213424 15.890069 0.024852157 2.5038853 -4.6807055 -7.283797 -0.22514446 1.8272499 -0.14808671 0.80241305 -3.3456924 -0.09467623 -13.312493 2.1123998 5.822704 -0.037784845 2.3597631 4.4105515 -4.7179165 8.530949 3.7618873 5.4131494 5.7001953 5.089003 7.530196 6.464869 7.133022 -5.1952124 3.848225 -0.084320374 -2.5034075 4.4211273 -8.570048 -7.6047525 -2.4658766 -14.1386 -2.3775308 5.3807387 -4.9272447 -4.6767774 -2.105417 1.6866853 9.059789 -1.0449102 -4.7446175 -0.46205676 3.707302 -0.23603578 0.42345828 3.1600184 -0.77008426 2.476094 -7.8641343 -4.6123614 -1.7146525 1.1972278 -5.166958 6.338624 0.34670764 -4.074245 0.833582 8.270341 8.334347 0.18799527 -0.55085444 -6.1554246 3.9148655 7.9030914 -7.735767 1.6742712 -7.206866 -2.0956833 -6.6111956 -9.523679 1.2785408 -5.96295 -2.4554374 2.3359447 5.815145 6.3565426 4.247144 0.3304417 0.6330408 3.606047 11.65953 11.338047 -5.749734 2.523309 1.0366118 -4.136932 -3.963775 -6.5192814 -6.7647715 -3.0765045 6.6892104 6.125026 -4.257566 3.3442924 2.2940252 3.6848993 -2.2677162 7.4049077 -1.948854 7.507285 -1.8279558 2.298953 -10.893514 2.9162765 2.7883663 3.1167374 4.3346825	Cefatrizine is a cephalosporin compound having (1H-1,2,3-triazol-4-ylsulfanyl)methyl and [(2R)-2-amino-2-(4-hydroxyphenyl)]acetamido side-groups. An antibacterial drug first prepared in the 1970s, it has more recently been found to be an inhibitor of eukaryotic elongation factor-2 kinase (eEF2K), which is known to regulate apoptosis, autophagy and ER stress in many types of human cancers. It has a role as an antibacterial drug and an EC 2.7.11.20 (elongation factor 2 kinase) inhibitor. It is a cephalosporin, a semisynthetic derivative, a carboxylic acid, a member of triazoles, a member of phenols and an amino acid amide.
76716	-1.8911015 7.363481 -2.7900667 -3.8303795 2.4729035 -10.3206835 -8.817297 4.240583 -7.859829 2.9966643 7.2552476 -7.1147404 3.9609044 8.672586 6.7669983 -2.1680553 3.4120905 3.4457643 -9.812559 4.2544165 -5.4924483 -2.8547168 0.7275337 -8.756187 3.544464 -1.4261558 -2.9994082 8.72291 -3.4729817 -6.3899436 -3.3680592 -2.410223 3.5457897 1.9312412 -2.3083236 4.7647347 3.665202 1.999709 -0.0960274 -1.0474056 -3.6946883 3.5343034 6.816453 -7.95004 -2.1030054 -4.9314547 11.058459 -4.382402 -2.2863019 3.2930107 9.200645 0.522493 3.28731 4.059198 -6.6336775 0.23011717 -7.0577536 -7.132244 -5.866886 1.2741517 -2.1376398 1.1162733 -2.197303 2.3891535 -1.3857868 2.6095548 -2.4281254 -0.6262305 -4.643712 5.5696173 -0.15988946 3.007096 0.49470592 2.2391572 -0.8953866 -3.1228185 -4.7071185 9.8133135 8.8041525 9.599655 6.182222 -4.389437 2.0098088 -0.1634629 -3.8049202 -2.6266584 3.4175222 -5.3842406 10.132119 -2.4450784 0.6135679 -11.848545 -2.7275414 0.47811216 2.9076989 2.3334284 -1.3318104 0.13178575 -11.848206 -0.20736305 -5.508946 -5.742407 -7.0178213 -3.0041766 7.133207 2.8668566 0.2266728 -7.6858954 2.316177 0.8789365 -3.5665977 -6.437353 -4.3774366 -3.653433 9.713265 -5.095217 6.5001745 -0.5537027 0.677256 7.5229387 -0.054597616 -0.8292051 -7.6045146 -1.5711297 13.205912 -8.067031 2.6921084 8.410822 1.8507159 0.88171744 5.6045794 0.74629354 -9.821061 -0.6910474 8.628355 6.408642 -5.6497154 -7.861926 -0.5761067 5.628932 -2.957068 1.0170792 0.5216944 4.163787 13.133691 -7.937334 -2.837202 -0.011741437 -7.8234153 2.7579916 14.350367 -8.765688 -15.951743 3.5606406 -2.7195086 0.20002511 2.8387496 -0.91588724 -1.6748065 -10.794507 1.974308 -2.145523 -4.774499 -2.9382641 6.9460797 -1.9084541 15.234363 3.9697676 -4.374587 -6.8771 -1.087223 -1.7926012 8.791315 -1.3529162 5.2646937 -5.922763 5.130433 -2.8264828 -9.388144 2.8065684 10.858605 -1.2303171 -9.877298 -3.1195276 5.588124 1.4775794 -11.44298 4.670541 -4.3982286 0.7713864 10.696357 -4.4123077 -1.400295 -3.446685 -8.545708 -4.0987105 7.397503 -0.9026927 -1.6547348 -1.5775576 3.3521159 -15.179251 2.7262557 3.1552722 2.8162146 1.5318453 1.1283429 -4.141871 9.6620865 4.194176 -1.8486319 12.258745 2.1978786 1.3071194 7.3620167 1.3255129 -4.2966843 4.6554804 0.13285637 -5.0962453 5.0648303 -15.12633 -8.065207 -5.667873 -9.882585 0.7757992 10.038743 -3.9612844 3.1075568 -4.6007257 4.768452 14.633533 5.6295056 -3.0563383 -4.3565826 -0.59495026 -5.7383947 2.038596 1.8513917 -3.4159021 0.20301685 -7.873579 -6.7727747 2.0131862 -2.8028111 -5.742398 4.5816593 -0.29402298 -6.93272 3.6869745 2.2496574 9.624153 5.1686206 -2.1871455 -5.311816 -0.09898804 4.2102904 -4.754423 -0.08555208 -9.7202835 -2.407726 -3.2464833 -9.223191 5.846492 -9.893188 -3.3806648 -2.5549974 0.8698554 1.1152519 6.2250657 4.11776 -2.6988394 -0.30725032 13.82563 14.431667 -6.55957 4.997105 10.372511 -0.41688827 -1.0172273 -10.760617 -13.577039 -7.7315183 11.209252 4.3041015 -4.143921 5.910006 -1.1115601 7.839506 0.012914494 1.6546674 2.8265681 9.772733 -2.3473809 2.37262 -5.1117563 4.4843407 -1.6096323 2.0251935 6.379054	9,9-bis(4-hydroxyphenyl)fluorene is a member of the class of fluorenes that is 9H-fluorene in which both of the hydrogens at position 9 have been replaced by p-hydroxyphenyl groups. It has a role as an anti-estrogen. It is a member of fluorenes and a polyphenol.
24755529	6.4474115 5.9101577 -1.8857888 -4.8274226 -4.5105586 -7.2956877 -4.3767786 0.83565915 1.1855807 9.117412 6.1853423 -9.517387 -2.259147 10.554987 0.19730546 0.81462216 8.742237 -2.8518155 -11.125502 6.193792 -9.773117 -9.136622 -9.805759 -3.736145 -9.919696 3.9430635 2.2576222 17.75142 -1.881389 -6.8321786 2.0856555 0.99975294 -2.721531 7.8479285 13.7233 1.0391668 -3.4910653 5.510601 -7.38105 1.1748497 -5.651456 -0.78222895 10.026764 -1.4138691 -4.5879207 -2.934556 3.1863987 0.52723664 -1.766011 7.994429 5.5898943 -3.913164 6.102181 -0.8588708 3.0240302 4.464504 1.6573402 6.5947876 -1.2269869 -1.3845844 4.619591 -9.127162 -0.98779404 12.866742 -3.6099238 -2.0175507 3.9180498 5.3054323 2.6694043 -5.270637 -5.546915 3.5317862 -6.857966 -0.12656383 4.032036 -5.810762 -3.9421442 11.35765 4.962171 5.0561404 -5.1362247 -1.6507297 -1.3986576 9.334755 3.218863 -7.889667 6.825201 -3.3944726 16.577583 -6.219168 4.604881 -1.6205344 -3.174631 1.2091762 -3.3066149 6.75407 -1.6974385 2.205816 -3.8022501 -1.0478879 1.8972886 -7.1746397 -9.920838 0.0833853 5.1738625 5.256448 -9.112371 -5.2405353 -5.909796 9.814372 -10.273399 1.6878655 3.7475567 -0.8677652 7.6698003 -7.010339 -1.5161414 1.0419307 7.3373055 10.118391 5.8797584 4.7785664 -6.6835933 -2.3753617 6.921377 -13.326157 12.076189 7.2843695 -5.9818716 8.110509 6.7540145 0.86583096 -11.272255 3.095503 9.897998 1.4118031 6.3851585 5.2603617 11.835526 7.131596 -8.591559 1.4770416 1.6752982 6.6058784 2.7057772 -6.766603 -7.8445773 8.022803 -6.2712407 0.720107 -2.8738973 -2.2446237 -9.237869 3.5098648 4.561653 -3.3471677 8.04792 6.2285213 8.935522 -3.3569546 -9.176469 1.8792423 -8.635023 -6.203695 -11.2401 -2.693748 10.803588 3.8271644 -6.390827 -2.044289 -0.92709076 6.3415003 0.9732733 1.9503357 -4.467481 -4.3990445 3.3178833 11.76391 -5.7297497 -1.2079221 -2.352958 6.215398 -7.536213 1.006017 6.62672 1.386343 0.37639645 -0.532805 4.43314 5.7012444 7.6972437 10.092042 4.1507406 -7.4253836 1.9443401 3.5892787 6.450298 2.265969 3.5387323 4.6045732 3.7171187 1.5166267 8.055743 9.144124 5.8241053 4.2420015 3.0202777 -1.3737569 2.3420146 5.9814196 0.70987445 -2.9868593 -6.5810385 -6.627072 -0.14929383 3.4834745 1.2165847 -3.8004956 0.6609385 -0.9760823 3.5768244 -6.083568 -4.8175306 2.6614792 -3.7474325 -7.838736 -6.1394053 1.7406539 -1.8661776 7.2561064 1.5114702 -1.1629826 3.3680437 -0.45516747 3.0918133 2.8417346 6.6441736 1.040053 -1.2708043 -8.691556 -7.0808225 -2.3501732 -3.3464718 1.5548033 -3.0201848 1.184076 -1.6733326 4.1844215 -3.0653307 -4.7717576 5.1096654 1.50672 -2.1272566 3.7256684 0.2313295 6.0711126 6.4548693 -6.006865 -0.7881403 3.8439898 -6.3051972 0.74899995 -4.3707833 1.1633396 -3.3862007 -2.8112571 3.1783998 -2.925112 7.3655815 -1.2342488 -1.7192088 -3.2174206 -3.9661987 5.767148 10.766817 1.1848309 -0.4148662 -3.0355806 -1.299895 -7.6747346 -10.141682 -3.829782 0.14146931 1.0304577 3.7133458 -8.891759 -12.58894 -2.3898811 12.086485 5.027211 3.8636787 -1.5527667 14.607235 -1.6380826 -4.6120753 -15.068605 1.5110261 -3.1271722 2.384298 5.745965	7alpha,26-dihydroxy-5beta-cholestan-3-one is a 7alpha-hydroxy steroid, a 26-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
15735862	-1.466442 4.8654957 -3.4132771 -5.4275203 -4.2691293 -9.442223 -5.9580336 0.90622485 -2.2104797 5.636757 9.590894 -8.542709 3.221286 14.843698 7.4708185 -1.124068 8.845141 -0.27581272 -15.4428625 4.3571987 -3.185048 -8.530237 -2.3915958 -9.223702 -2.254864 -1.7364485 2.584897 16.658781 -2.2641013 -1.7884194 0.17685731 -2.1122868 4.0752645 4.2056575 4.9107933 3.7528648 1.412292 3.3365505 0.3186344 -3.5075476 0.920058 1.144746 0.5108234 -9.016111 0.65291464 -5.7668686 7.3050027 -5.6013727 2.5364895 9.1458645 8.853595 -1.7073705 6.0164022 6.9327545 1.465773 3.7873974 -6.941284 -3.3732018 -3.8299532 -3.572553 -1.6854454 -4.3435454 -2.973752 8.24901 -2.363394 -0.5891272 3.9039176 1.8618734 1.6382482 4.76472 5.004441 1.6036034 -5.05219 0.91906595 -1.132561 -4.36495 -10.771671 12.222557 9.56441 6.504035 -3.2908745 -3.8974752 -0.8257427 1.596495 3.246011 -3.7485716 -0.21726206 -6.3858347 12.41475 -3.1928935 -1.3662336 -3.8846555 1.9493296 1.3905526 0.49338663 3.762701 2.859608 1.5351597 -3.9960537 -1.7227652 4.5531135 -10.402705 -11.66039 -4.7535963 3.5501547 3.629626 -2.852672 -4.02905 3.688117 -0.62788564 -4.5533485 -3.8175757 -7.371594 -1.52836 6.6709375 -6.9804025 0.61812645 -0.5155112 5.1938453 10.266316 6.0406795 1.7473967 -2.155619 -0.94535244 8.985535 -12.516039 8.611854 7.3663707 -6.43297 5.198142 5.63669 1.4008025 -14.347059 2.843964 15.073033 4.9162884 -2.276387 -0.31429726 10.642094 10.198364 -7.4118686 -3.0169709 -2.9212425 8.981108 11.57824 -15.20469 -1.5230677 0.720483 -11.670746 3.0744534 4.653014 -3.8410583 -21.304394 7.301925 -0.18164617 0.63618374 7.9630466 5.8098154 3.1871862 -9.875013 -8.596872 4.094024 -0.48280945 -9.165036 5.6674385 -3.191565 12.408386 9.030387 -4.7949414 -4.4640193 -1.7067832 6.9575067 5.5303392 -0.54228187 -1.2775021 -3.5145264 8.853779 6.0485077 -5.452449 1.1346409 6.3287973 -1.843464 -12.010763 -4.4737353 7.227598 -2.6450896 -9.684394 3.2460399 2.345031 3.2135808 3.9845686 4.9986925 3.0422988 -2.2707675 -6.359178 0.8960522 7.4982605 -3.4409046 0.7503128 1.1605498 2.33443 -9.231164 4.6826835 5.613155 -0.68816155 -1.6598396 -0.08933793 -4.457981 6.9662213 1.9957831 -1.9214017 7.39267 -0.054644078 -5.018095 4.1276913 1.7105528 0.23564231 2.5617213 2.8268037 -2.8484297 3.488206 -3.9673405 -6.036864 2.7219799 -11.043648 -0.5327596 3.8346162 -1.0402049 -0.227967 -1.3712598 5.925816 8.220923 3.0237095 -5.36415 -0.27384037 0.27899382 -2.1049962 -1.4591583 -2.251433 -7.321902 0.26005563 -4.4620614 -4.702956 -3.8272936 1.7104895 -0.5766345 0.6603346 -1.2103206 -3.0344825 1.9676714 1.830532 8.9923525 2.6060987 3.2402146 -2.8762274 -1.6840451 5.0364056 -9.064172 0.57523584 -3.7619407 -2.3182528 -8.770294 -6.2095284 1.329591 -8.69246 4.0357413 2.2682617 2.8906052 3.3809073 4.0408654 0.75166625 -4.283451 1.0698245 12.132631 8.61119 -2.883523 3.796361 7.130206 3.4469426 -2.0605814 -17.891384 -2.706005 -9.576528 7.244786 7.852579 -7.4889264 1.5292982 -0.6093632 12.184283 2.9345002 3.8984563 1.9153541 10.411944 -1.5160179 -0.24037609 -8.493296 4.010168 -2.3206801 3.5201283 6.7414126	Exiguaflavanone B is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 6', a lavandulyl group at position 8 and a methoxy group at position 7. Isolated from Sophora exigua and Artemisia indica, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a trihydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone.
161255	-0.38296443 2.8947902 -2.0835066 -0.8756431 -1.0949931 -5.6398907 -1.922586 0.06545475 0.52285683 0.61957645 1.6634681 -3.0089278 0.37553233 3.5589156 2.6627474 1.572857 3.297383 1.3943774 -4.671427 3.4724228 -3.0292327 -3.4126291 0.14893991 -3.8207147 0.28069365 0.8323266 -0.1362271 4.075674 -2.3572016 -0.5361233 -0.61227 -0.444007 3.3712542 4.1456404 0.9355221 2.2219334 -0.65025485 1.0012703 -0.019544514 -0.074459374 -1.3036321 1.3989415 0.11535017 -2.958465 1.016758 -1.2328441 3.245647 -0.808763 0.73788625 4.111201 1.9814498 -0.7900931 1.548262 2.3535159 -0.1522789 2.352734 -3.033267 -0.13613907 -1.0775113 -0.9280421 -1.1036836 -1.2539955 -0.5793774 1.9662648 -1.5999745 -1.6851057 0.9698717 2.864859 -0.99140626 1.5532036 2.5006866 2.2819185 -1.5579995 -1.881026 -0.27260467 -4.663397 -4.8523703 5.036519 5.287198 4.7498665 1.2457285 -3.0694659 -0.71230656 2.1738725 1.5786754 -1.8226155 -0.8211503 -0.8887293 5.2323875 -2.2194448 -0.32194743 -2.8309112 -1.6022844 1.8760434 -0.21225826 2.3519905 -0.04475474 0.21622911 -3.503692 -0.75525224 0.9039552 -5.253209 -5.0701127 -0.99447536 4.3210583 0.20725192 -2.2362657 -2.7041728 -0.07958029 0.7579854 -2.0491095 -2.0147674 -0.6201281 0.12598579 4.5352087 -3.3881848 1.1775175 -0.25398913 1.600285 4.0910196 2.634183 0.05874611 -4.0796914 -2.2778552 5.812867 -4.2105484 5.2468286 2.8522832 -2.5907755 2.5619643 1.445913 -0.05552997 -5.0917 0.09625764 7.6453433 3.375688 0.19388802 -0.9615922 4.266452 4.597956 -2.6027825 -1.8687141 -0.0046298187 2.9671588 4.922416 -4.1316237 -2.62745 1.6281111 -3.1182873 2.0660076 3.3912678 -1.4428934 -7.3040395 0.8508321 -1.0981818 1.1492835 5.9147563 0.64630896 0.42463 -3.9762564 -3.3061237 0.45857704 -2.5808792 -1.5497844 2.0654721 -2.970023 7.448285 3.1044252 -2.1601052 -3.209726 -1.4212649 1.4413458 3.5758631 -1.2490603 0.77637243 -0.6345504 2.3154078 3.5517685 -2.2363029 2.930803 1.868129 -1.61092 -6.0391817 -2.0474038 3.0757053 -2.4820814 -2.7094233 1.5163754 0.51781297 1.5885259 4.4481835 1.657176 1.8548535 -0.03841854 -4.4412975 1.024247 3.993933 -0.7587848 -0.6643734 -1.3997074 1.13169 -4.3045096 3.1650217 3.240917 -0.77785254 0.40399992 0.5556546 -0.9311593 1.9745684 1.9328412 0.40406623 3.4926372 0.32438573 -1.152349 4.0760407 0.6826997 -1.1589007 -0.08099282 -0.234385 -1.7382697 2.5946918 -4.1618943 -2.648634 -0.48417118 -4.3437257 -3.3129659 1.6771505 -0.5738075 -0.33218956 -2.3702533 2.4396963 4.4657793 1.1982859 -0.88354164 -1.3081523 1.161998 -0.11962445 1.3056239 -0.38124067 -1.5940756 0.73787403 -3.7781029 -3.2628999 0.82768714 -0.05365187 -2.3736608 1.2864126 0.458738 -0.47365177 0.22225392 2.9537628 3.8674822 -0.42645228 1.3299037 -1.3239806 0.23320334 2.6672745 -4.3748393 0.69057083 -2.081864 -0.7159593 -2.9668622 -3.6470747 1.4972247 -5.538712 -0.82512695 1.2777517 0.17415999 2.2587445 1.8309139 0.9504199 -0.43503717 0.010188008 6.4393015 3.7670767 -1.9877471 1.6851579 1.6923212 -0.63693607 -1.5225136 -5.7791767 -3.1518342 -1.6157782 2.101328 3.8658986 -4.869796 0.1368341 0.6936904 4.8977575 0.8725094 1.6074333 -1.8505404 4.594639 -1.0412297 -0.17518611 -3.6075594 2.1753592 -3.360585 2.8933668 1.9584821	Leucodopachrome is indoline substituted with hydroxy groups at C-5 and -6 and a carboxy group at C-2, and with S stereochemistry at C-2. It has a role as a metabolite. It is a member of indoles and a hydroxy monocarboxylic acid.
5282309	0.858709 5.089329 0.41682377 -6.1361046 -0.22539502 -4.3315687 -2.5977454 4.0650687 -6.7290373 4.244803 6.7739744 -7.511715 0.9949306 0.016883504 1.1775047 -2.9794796 -0.45273298 3.0260746 -11.830856 1.446735 -5.181669 -3.8665376 -0.4392019 -10.41524 -3.1629238 6.5632715 0.6176928 7.8977017 -3.2166977 -7.4298296 2.6082 -4.1155634 -3.0612605 6.6476274 9.6157 5.404245 -4.902325 11.750656 -2.2083488 4.102037 -1.5968581 -7.467971 -0.08553454 -2.7381108 -7.5211115 0.84647363 -1.4398962 1.9611797 -0.5101094 6.638668 6.39445 1.7732394 6.2442718 3.856362 3.7893844 -5.040489 1.9848548 -0.089765206 -0.07054074 -4.418998 -2.9257736 -8.658239 2.3625798 12.70382 2.8804584 1.0180206 0.70417833 -2.1395595 1.4386015 -3.7039359 -0.5283562 -0.6467669 -4.7059493 4.185819 -2.4279237 1.425487 -1.2823737 5.722883 2.184792 2.124996 -6.1916127 -0.015932433 1.1982291 7.241396 3.0277746 -0.7822354 3.73064 1.6853696 10.956789 -4.7451925 2.0515103 3.7081788 3.5988584 -2.3333812 1.0227349 0.58357954 -0.36242872 1.0188007 4.404211 4.9527535 4.952942 1.8804951 -3.5326657 -0.8146945 -5.967632 4.8634763 0.17575543 2.8668373 2.2616582 6.0175157 -6.1211286 3.1577342 -8.590512 -4.1956234 1.5782264 -0.870281 -3.73332 5.6974387 4.37891 8.928981 10.262475 4.124459 -4.533101 1.4669842 4.2141247 -14.105509 7.168227 10.584241 -0.7827946 5.4786325 10.644518 -5.5260615 -5.5628777 4.0055947 6.4287686 -2.9024413 3.6160393 1.0633819 11.771511 -0.7922842 -6.6754603 1.9836494 1.110835 4.034777 9.340692 -12.803874 -3.6641483 8.770197 -7.424856 1.0494186 2.0084124 -1.9507561 -8.154306 4.509971 -3.7138112 0.89229417 3.4452448 8.0677185 12.245483 -2.137805 -7.3879704 2.8209293 -5.129379 -5.311639 6.2048755 1.2022069 6.858228 8.748637 -3.0254805 7.328949 2.9770105 9.149212 -0.7337648 1.8091583 -2.4224107 -1.0043464 11.912433 5.5999517 -10.961538 -10.702728 -0.011052575 1.3406115 -5.5672407 1.5560126 6.1645412 3.0343437 -2.453221 1.1253726 4.079223 6.942094 3.1092935 10.78256 -1.7548617 -0.7600539 2.1472147 1.4554133 2.146466 4.6767926 4.712177 2.356872 -1.259655 -0.15163392 3.3745365 1.4537936 3.2658143 -5.972975 -0.19725168 -1.1501487 0.4723395 -0.10617086 -2.4185803 0.60527354 5.6691813 -7.352561 1.1606978 0.25520256 -4.0508504 0.27878678 6.565626 -3.2504044 -3.311905 3.6879206 -3.1047263 4.393342 -14.336454 1.7459621 -4.9621987 0.1893594 -5.315967 7.033782 1.4553148 2.5400941 -3.343792 -3.1135106 1.993283 -0.5995587 6.5588927 -0.6099863 -5.388248 -1.4743172 -1.9994574 -2.754128 3.7147841 -2.690506 2.2114375 4.575731 0.13014933 -2.3187556 -4.875313 6.9093122 5.748908 -0.6563867 0.24262315 4.379893 2.7526903 -3.9084392 5.940823 -5.5822573 -5.9746785 -2.9779038 2.0214093 -3.3669655 -1.7055727 -3.5859604 4.028345 1.3728538 3.8536735 -4.915367 7.621366 -1.3086712 -4.325271 -4.0895534 -1.1295757 2.1199353 2.678592 8.446723 -3.0222754 -1.456413 7.080992 -4.9930325 -6.1739383 0.2206117 -2.6066155 1.197799 8.186298 3.307187 0.94952095 -0.658472 6.5796328 6.654775 6.175605 1.3442564 6.143286 -2.4915648 2.1313303 -7.563399 3.5660896 1.3924949 4.0945835 2.8727078	N,N-dimethylsphingosine is a sphingoid that is sphingosine in which the two amino hydrogens are replaced by amino groups. It has a role as a metabolite and an EC 2.7.1.91 (sphingosine kinase) inhibitor. It is an aminodiol, a sphingoid and a tertiary amino compound. It derives from a sphingosine.
6444585	4.7265043 18.452833 -4.769152 -8.152044 8.5587225 -16.684782 -23.228771 11.16708 -17.742363 12.926418 23.310123 -18.886408 3.3057714 28.64121 15.836803 -16.511446 9.850494 5.570068 -23.386347 9.808899 -9.883248 -6.437365 -7.020508 -12.986668 -2.4153624 3.028533 -2.6263003 20.833439 -5.901828 -22.330833 -4.747586 -8.285674 5.515682 5.4419146 9.047846 9.955791 7.3623013 10.600702 0.15869948 -1.0221186 -5.130247 -0.78628176 8.252865 -7.5143614 -9.545669 4.046755 19.547085 -10.069163 -0.991869 -6.72729 17.61842 -2.4339986 12.734753 8.524009 -7.4874754 -4.9440365 -13.087798 -11.105488 -10.484955 -4.278367 6.6630692 -3.4673717 -5.0613313 5.465216 -2.143026 8.603636 -4.8136907 -2.1227784 -7.0945163 -1.4628681 5.189792 -2.3539267 -7.0093575 -0.9322192 -4.576731 -6.798938 -14.3414 18.630257 18.377024 16.478148 10.667539 -6.6133046 0.62563336 9.337389 -5.6088786 -0.1082311 0.17955765 -9.336463 20.609533 -6.386119 -2.4853818 -12.238599 8.601236 -3.4212215 -1.3263773 5.48438 -1.4204919 1.4169942 -16.806065 5.210451 -5.219435 -11.147185 -11.619746 0.04190649 -2.9190087 11.117843 6.2789702 -10.808493 11.461586 6.9946575 -8.931735 -2.3008177 -21.547224 -15.7683525 12.74468 -2.350782 2.0373385 5.780431 3.9993517 25.619373 16.09618 -8.020925 -4.107451 4.388396 24.683994 -33.03443 19.119955 17.155254 1.5669099 12.1370735 13.133399 -8.111727 -18.953453 4.3108587 18.966736 10.095306 -2.345563 -17.064064 8.1823015 16.330435 -6.4531546 8.193247 11.282598 9.972999 29.301865 -16.59908 -8.305568 11.463127 -17.95886 -0.7410118 21.329313 -19.560713 -34.9666 5.1863384 -6.913478 -6.6393495 -1.6744115 4.113299 15.488075 -18.09855 -3.6161299 7.5950713 -11.654583 -9.735112 20.109457 -1.9494736 23.618847 17.308182 -6.037562 -3.741682 5.0648737 8.310777 13.133812 3.333496 8.296063 -2.396525 18.633482 -0.5105042 -19.686434 1.045371 19.368807 0.63462555 -19.234962 -17.370058 10.43204 0.298342 -28.785456 10.21191 -8.455964 1.0888691 28.442656 3.4412303 -2.3898284 -4.904539 -7.775399 -4.3003025 9.807356 -0.4020012 3.064836 4.379204 10.250753 -24.450388 3.174101 3.167905 4.5621467 1.3796933 4.1316013 -16.93831 18.634514 0.96859205 -6.129379 21.90985 11.302731 1.7891765 13.185177 0.064681314 -0.26275605 2.332773 -3.7119014 -9.892232 9.55555 -14.303698 -19.177448 -13.750654 -16.837645 1.0124907 10.65112 -12.605744 9.753152 -5.0308156 11.370296 19.534164 11.802873 -7.0839353 -2.1086748 -5.7278423 -7.6621337 -1.0407972 -4.4520445 -8.99509 -1.9477752 -21.346836 -14.231639 -0.2980531 -3.697902 2.8854828 13.258379 2.0641859 -15.280889 10.944739 6.883563 26.209875 16.43804 -4.082172 -6.923669 -4.130167 16.324553 -4.7645087 -10.62881 -30.983828 5.416155 -14.050337 -19.49161 4.174713 -11.983283 1.9082289 -0.70283383 5.2779975 7.3608985 10.396289 2.5742812 -9.145123 11.48801 27.236317 16.18827 -2.274495 7.331372 21.214495 0.66991335 -8.131669 -22.844454 -5.976152 -12.830957 17.05671 11.235318 -0.5845132 11.321999 -4.5706997 12.96105 7.6339264 9.141711 12.742985 15.114337 -6.347398 15.377443 -9.108028 2.74331 9.710315 8.039886 7.629555	YoYo-3(4+) is the tetracation of YoYo-1 dye. It has a role as a fluorochrome. It is a benzoxazolium ion, a quinolinium ion, a cyanine dye and an iminium ion.
46173364	0.5887121 0.94573534 1.1357491 -0.64973724 1.1412258 -1.2259989 -2.139397 0.40878406 -2.257036 3.2622921 2.0069952 -2.8112059 1.8363873 -0.20114303 0.3425539 -1.7698429 0.10657731 0.4562426 -4.8353806 1.1223129 -1.7609506 -0.098615974 -2.1106818 -5.954981 -1.7138126 3.9591403 -0.8139019 4.484268 -2.913961 -3.8412027 -1.2027239 -1.7154635 -0.40074787 3.9950566 3.6634562 0.48537543 -4.219838 5.936003 0.8343272 2.3072026 -0.26192027 -3.9201663 0.56331694 1.6167417 -3.8133326 -1.0434202 0.3760614 -0.07266505 -1.3469205 0.84617287 3.4135592 -0.364383 2.8007042 3.139234 2.2347178 -2.7671165 0.88591105 -0.1501353 -0.11773039 -1.69824 -1.7448263 -4.474402 0.17404076 6.0903277 1.5205891 0.10456577 -0.95271635 -0.15552153 -0.81142884 -0.67495096 0.12353812 0.15774146 -2.4405775 1.2891765 -1.6665407 -0.19571327 -1.2306063 0.38349217 0.27856576 0.49388903 -2.6064532 0.406348 -0.889709 4.8230453 -0.37763995 -1.3716013 0.36185014 0.8668609 3.4752188 -1.1901214 0.123186916 2.5864673 1.4002918 0.024889313 -0.5086156 -1.2298483 0.46444407 -1.8087176 2.1041195 3.581738 2.000435 3.1348133 -0.2742396 1.2559612 -3.1518385 1.837519 2.12872 0.72849166 0.7668204 4.727602 -1.8394482 2.230267 -3.0742512 -1.4302229 -0.086162634 -0.30296817 -0.63879013 0.27471444 2.822649 3.3160324 3.3067105 1.3454033 -1.711644 -0.40994108 1.5839186 -4.85383 3.7815924 2.711642 0.6801229 2.3222015 3.5208993 -3.441441 -0.8249749 1.9938109 0.61625594 -1.1407169 1.439514 0.7337203 4.0726357 0.4258958 -1.9191087 1.3069247 2.1580172 2.6454785 5.171431 -3.2537463 -2.6835518 5.0739884 -3.2150962 0.60601664 0.0947659 -0.39037785 -1.4141605 1.1568793 -1.5069014 0.9585669 -0.70829964 3.9968455 4.349162 0.103016615 -3.8562424 1.4907391 -1.3478565 -2.0526426 2.7125866 -0.47468796 1.9672267 4.6457405 -1.6699735 2.3460076 -0.066638336 2.5174174 -0.7055306 -0.37135056 0.70084983 -1.3332171 5.7944565 1.3663076 -4.1668386 -5.345895 0.84391826 0.7103036 -0.40740067 -0.98903084 2.7019606 2.4166236 -3.2002099 -1.129217 2.94844 3.6847343 3.1652594 4.4911447 -2.0173342 -1.0284598 -1.5874962 0.8458971 -0.25287575 1.8751214 4.1277056 -0.5476098 -2.1300325 -1.4558731 1.6721846 1.7962606 -0.028370231 -2.928473 0.15806946 -0.526597 1.1014268 -0.5503311 -3.300603 1.3617396 2.160701 -3.0658908 2.4007678 0.75407815 -3.271247 0.9502002 3.3305876 -0.3807668 -0.50671864 1.0962833 -0.9325537 1.2610216 -7.649511 0.7584957 -1.1084789 -1.5751152 -1.9013414 3.2412472 0.19172259 2.4920685 -2.0952876 -1.410833 0.2899434 0.7291105 3.0572696 0.46220833 -0.7887245 0.41863722 1.7053589 -2.0163531 2.0961037 -1.5152594 -0.26684856 0.33779818 3.3302174 -2.1406894 -2.6078522 2.4575891 1.5095834 -0.4909956 1.0315696 1.6813881 0.65282196 -0.5779598 3.2680728 -5.2776055 -2.2703152 -2.230697 1.450095 -1.4235653 -2.8074193 -3.7908766 1.866854 -0.46319577 2.3810463 -1.498573 4.6844625 -0.62872064 -1.8654476 -1.7301118 2.5091274 4.681478 2.2915878 1.8461695 0.06503278 0.05696501 1.8619088 -3.4477835 -2.046891 -3.0129604 -3.5259917 0.0041600466 3.8540843 1.7225083 0.2666591 0.2723269 2.1866198 2.6887927 5.262576 2.2098222 2.5010848 -0.62719566 2.1893337 -2.5642235 1.3044025 1.1098999 2.6437352 0.76621866	7-(methylthio)heptanonitrile oxide is a nitrile oxide that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by oxidonitrile and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite. It is a methyl sulfide and a nitrile oxide. It derives from a hydride of a hexane.
118796884	13.173801 13.324979 -0.966365 -11.149586 -2.908739 -9.41897 -11.446344 5.35949 -13.365678 8.899527 21.801214 -9.088134 10.665892 10.270964 5.276118 -6.1778755 15.417205 4.4215016 -18.078733 11.509855 -5.4681916 -9.344214 -6.2727485 -10.342737 -7.6437154 -1.0405461 12.267066 20.667822 -5.7707257 -8.942237 -0.7052885 -0.38170674 -1.4934845 8.104636 18.148088 7.5669184 5.653972 2.183574 4.8301024 0.98781747 -2.090267 -0.34409794 5.7852488 -2.9277632 -0.5049217 3.9020422 5.534038 -5.6783824 -5.4390492 0.5389359 12.116717 6.3145204 -0.3301494 4.3830204 -5.476841 2.0589888 -6.7314196 4.018504 1.2417474 -3.9478962 3.0384605 -0.88821703 -4.7050347 5.9989614 -0.026966617 4.858438 4.008353 4.0092916 5.5365157 -9.11269 10.4986925 0.08310595 -7.4794807 -1.883086 -3.0166943 -4.066215 -11.422282 15.873108 10.197484 14.531393 -6.514497 -3.8029654 -2.1371822 14.616788 4.4211373 -6.80585 -9.95113 -9.1118145 18.494038 -7.7523255 4.3060775 -3.2201526 1.5801611 4.447116 -4.020723 4.873782 -2.8296313 -3.938127 -10.858669 3.243261 5.675045 -10.432001 -12.408668 -3.1813736 3.2394066 6.885099 -6.962951 -6.1453586 0.7286654 4.7354636 -8.024042 -3.1804502 -7.1664314 -5.798692 6.0115256 -6.288085 -5.758815 7.767594 5.775313 15.078775 9.244997 -4.7447066 4.7242126 -1.604965 15.6014805 -18.720392 14.452071 9.431679 -5.424154 9.813616 7.5321064 -1.3309802 -15.893915 7.0894175 13.55623 -1.770641 0.945176 -4.4083095 11.5023575 13.606398 0.9938749 -0.57149065 3.9173944 7.9110866 7.704308 -15.024399 -10.844435 10.335954 -6.0921807 -4.195749 -1.1096792 -3.052753 -11.498104 5.30519 3.513735 -8.012211 -1.000709 4.5234146 8.236033 -7.381086 -10.754551 7.1699705 -3.460423 -5.815695 7.9533334 -5.061654 10.304857 14.617455 -3.39413 -5.666892 -8.312467 9.867516 3.3400576 2.0298147 -3.4297082 2.4847708 6.282063 1.9569879 -6.732081 3.9345531 9.981007 -1.4461246 -14.453355 -1.2691534 4.2094703 0.62667906 -9.171292 -0.5784159 -6.2903976 3.1659577 9.9355955 8.229823 9.627714 -6.3922586 0.8361826 7.442255 14.906729 -3.110514 6.4987516 3.490965 8.942071 -3.8898761 2.9878526 2.3714745 0.6326692 -0.20370454 3.2769613 -7.449546 7.4305286 0.49467957 -0.7499635 8.118277 7.7186947 -3.8717923 12.008854 -4.046591 1.450842 -9.8022375 -0.884495 0.40531397 5.3937535 4.3693004 -11.114986 -1.3632991 -7.035665 4.5476637 -0.42427072 -3.901669 -0.8904751 2.2206821 0.4136455 5.841705 6.818339 -3.7357879 -2.0976448 -1.908475 -3.8186746 -5.3975973 -3.3325174 -14.502678 -6.290384 -7.1607194 -6.0452886 -4.8797956 -4.4974084 6.6096764 -1.244974 3.2052119 -5.2939253 6.645448 6.597961 8.494862 6.129258 1.0196507 -4.8178864 -2.9501674 12.489095 -3.4160192 -4.1808214 -10.128998 -0.84241813 -8.27479 -8.621139 -0.88212496 -10.850621 2.8695114 10.983681 1.4214319 9.259209 3.7315485 -1.2706686 -4.295604 0.5372201 10.874449 2.2856255 0.22832195 0.67208225 8.731185 3.0602877 -5.341802 -20.076784 1.2819252 -8.723044 7.41586 5.672831 -1.7104049 0.7806204 -1.9958127 10.846213 7.9789486 2.9564629 1.1796964 4.5949187 2.2862003 -0.06993154 -5.2494717 2.583139 1.1273026 2.5278335 7.374587	Protoasukamycin is a polyketide that is (all-E)-7-(3-amino-4-hydroxyphenyl)hepta-2,4,6-trienoic acid in which the amino group has been acylated by an (all-E)-7-cyclohexylhepta-2,4,6-trienoyl group and in which the carboxy group has undergone formal condensation with the amino group of 2-amino-3-hydroxycyclopent-2-en-1-one to give the corresponding carboxamide. Protoasukamycin is an intermediate in the biosynthesis of asukamycin. It has a role as a bacterial metabolite. It is an enamide, a polyketide, a member of phenols, a cyclic ketone, an enol, an enone and a secondary carboxamide.
71768140	20.715279 52.241817 -7.0568833 -0.39783847 14.587572 -61.12124 -20.659775 36.745277 32.132755 24.375816 26.989063 -40.206726 -8.851706 53.918785 11.069495 -6.5944934 19.812151 0.15095797 -83.26973 38.912773 -29.649614 -30.43606 -48.315742 -16.122498 -34.959667 0.60254043 -11.586085 38.419193 -3.888346 -35.093815 5.385597 10.939842 11.025834 23.363325 49.149933 0.5346042 8.7365675 27.991478 1.5298666 -25.39959 -22.760807 22.539398 -1.8555746 -12.60154 -32.799526 -4.223145 14.041514 1.2658839 4.7279487 17.07534 37.160923 -19.210886 19.469524 20.588318 27.604406 -16.358583 -11.649448 -16.416445 -31.223118 -19.967815 10.423271 -11.963436 15.117898 31.562544 -22.570328 -4.8093843 3.7144408 14.921318 13.288187 1.8194345 2.6229115 9.495336 -40.476746 15.840557 -3.324543 5.8862214 -44.67139 40.107994 17.342897 19.40886 -13.931213 -28.638397 12.389734 17.443079 -12.170085 -4.290576 38.870686 9.973401 34.527107 -35.224518 -10.220679 -13.037468 11.6053705 0.2730853 -19.498407 1.2236491 26.957642 -12.995332 3.2774549 -10.152195 7.49741 1.7413431 -42.85798 -4.8497157 23.412878 -1.5857563 18.074482 -16.074646 5.712946 42.858284 -31.256868 -6.385932 -9.8650465 -9.519671 51.67388 -13.805032 0.011100635 0.19072369 43.139423 23.366282 38.8705 -7.9032116 -70.39092 -4.0855575 38.00079 -45.688354 69.45216 28.369953 -9.867025 40.24232 18.59742 12.367346 -50.441486 46.889538 74.47041 6.779571 31.03629 2.0206707 38.50364 49.792572 9.874163 -9.830969 8.242081 25.402763 66.079124 -17.829077 -17.678736 66.30874 -49.93953 9.676454 46.31032 3.1104794 -67.38394 -6.8371673 -14.296935 19.5187 53.538082 44.070473 40.53314 -28.415056 -27.673489 -13.194676 -67.9604 -11.700574 6.582263 -34.26596 88.454285 24.78787 -26.937922 -12.082615 19.268438 -1.5170999 40.41451 -20.963799 7.841843 -10.920874 39.044785 8.81196 21.0463 22.940027 -7.0068307 3.0633485 -6.9270525 -14.124618 35.531536 -9.826451 0.4418121 -17.666563 3.6503234 -19.722229 43.113174 3.350739 1.3831537 -6.118773 -16.390106 24.059275 -7.2578697 -20.994602 -13.3052845 1.2822454 -1.6269643 -25.883268 23.147633 31.928925 28.077452 16.73181 7.095769 -29.801786 25.310015 28.25578 15.188259 14.531943 -8.709972 30.658669 -6.264685 32.27813 11.170326 23.075811 6.471216 -19.561907 -9.66361 -64.46049 -18.690113 10.048588 -29.88663 -33.499496 -17.66402 -18.938295 15.901889 -20.05069 6.3983746 26.915962 4.1802464 5.2985134 -13.853085 5.930462 38.236923 -2.804719 -7.205352 -18.356108 8.466336 -28.72907 -20.619696 -1.4103171 17.392319 -8.799285 8.016501 -20.117989 -5.2780857 -10.739332 23.62912 23.157541 16.444696 -1.9803331 3.8808768 35.80918 -5.3414707 -57.39669 -18.360636 -9.201523 -17.591322 -8.204767 -13.069255 12.121335 1.0190651 -18.416193 5.437523 5.010228 1.0281967 5.6164465 5.71435 20.780825 22.497873 -18.24981 59.42703 12.37254 17.018213 -32.425602 -3.4448595 9.969041 15.326504 -33.418686 -11.884836 5.574783 12.336301 -43.528683 -5.281396 -25.690166 12.244806 -15.786159 3.003284 -19.482431 48.18458 -16.69606 5.197466 -33.49034 -13.441273 8.320246 -1.6546973 15.884812	5'-TCAACC-3' is a single-stranded DNA oligonucleotide comprised of two deoxyadenosine, one thymidine and three deoxycytidine residues connected by 3'->5' phosphodiester linkages in the sequence TCAACC. It has a role as an antigen.
135413535	-0.6937283 9.58723 -0.7865237 -5.2531915 -0.6026984 -9.475855 -6.1428013 4.603302 2.0127943 1.1856618 6.130059 -10.769638 -0.6901726 7.7716603 -0.7080302 -1.917898 -0.4840144 0.23235877 -15.2966385 4.437434 -8.379705 -3.7570662 -6.059917 -6.340496 -5.3557982 -0.37573254 -1.7383037 7.690593 -0.71889985 -6.8656535 3.3084495 -2.2552195 -0.17946044 5.617071 9.14071 2.8574426 -1.4417318 5.1879354 0.7809088 -1.5582497 -0.76246023 -0.7685498 -3.0493908 -5.6619725 -7.326377 -1.2807337 1.5701039 3.0976367 0.69372344 4.592508 7.883544 -0.40973195 1.3666565 4.213343 2.0839899 -3.6980424 2.7183716 -3.6612158 -4.039099 -4.9474382 -3.907259 -4.5416646 5.3931932 7.1238365 -4.718395 2.0916917 3.3510468 3.5989332 0.60689956 3.7208774 -0.74640787 3.2786722 -7.887289 -2.4248443 -5.2430825 0.6458876 -6.011716 8.544968 4.69957 8.171361 -4.2475357 -3.3006687 1.6857712 6.692565 0.061239097 -1.6567366 4.829868 5.0020075 10.274054 -6.2918925 -3.1898167 -3.7719212 0.45843226 0.31773278 -2.8688304 4.0421715 1.0746205 0.10095329 -1.6130911 1.825149 1.7494656 -0.33887568 -5.1597977 -1.157397 0.8894838 -3.3615525 2.3717444 0.7922026 -2.1700666 5.910304 -3.821137 -5.1892457 -6.819663 -2.3835995 7.751237 -1.467187 1.6938435 3.4666462 6.4891853 6.6636004 6.186265 -0.7671233 -12.181665 -0.8670205 4.854843 -6.6176534 14.019029 7.4340553 0.90481657 4.4399614 7.99927 -0.05600729 -9.417083 6.6006565 12.006516 1.0065476 -0.013012432 1.1056243 12.426281 5.843431 -1.3092195 -2.8385284 0.683023 6.246776 10.660124 -8.047287 -3.468938 10.073926 -8.399584 0.04594273 5.3670206 0.894702 -14.080517 1.9535892 -1.8136654 0.11506173 8.875118 6.6032767 6.939477 -6.831799 -2.8868394 -1.5723045 -8.688742 -6.907994 1.8827747 -7.949499 14.18709 5.064293 -2.6571002 1.3319132 0.31964287 0.59849304 5.615199 -2.8276696 1.131251 -3.5610096 8.068221 2.3183787 -2.7449403 -3.8480008 1.7405311 -1.9822615 -1.3227808 -1.4556671 8.488241 -0.74012744 -1.9154836 3.536673 2.7943854 0.013128132 10.04567 5.123281 -0.6809337 -4.281798 -3.0484457 -1.0853033 0.37556097 -0.76624066 -0.040821016 -1.4823054 0.070111156 -3.2897577 4.119935 5.5998006 2.3368623 2.1052551 3.1836164 -4.1126833 5.8734107 2.9616573 1.8438739 2.536042 1.6592145 6.548669 1.1031449 6.549539 0.67108095 4.8478384 2.5701995 -0.52530134 -0.3857661 -10.213818 -5.8060007 1.4266657 -12.211718 -1.9885342 -1.0286429 -3.2030027 -1.0713879 -0.96155083 0.66959745 7.3864117 -3.62684 -3.8299537 1.7335395 0.9663365 6.828037 0.44292197 0.50426084 -1.1856384 1.5016472 -4.2932177 -1.5008485 -1.9961064 3.3023849 -1.1656939 0.29915667 -1.7690248 -2.2174513 0.34710872 6.518475 2.3962898 3.453746 0.8072282 -0.9425235 1.3497863 1.3632454 -8.385905 -0.1528186 -0.9174475 -0.6869223 -3.732274 -2.2627063 3.7389133 1.8249979 0.84546936 0.28885865 1.5607461 1.7345684 -1.441246 0.12815405 0.95736533 1.2278349 1.3410102 11.207474 1.7988204 3.5814712 -3.6524694 -0.29597846 -1.9086999 -1.7401834 -3.4301915 -1.7668309 2.5214643 6.211341 -2.1895196 -0.37088573 -2.1175494 2.0172944 -3.1288671 5.300753 0.30889547 7.831991 -7.60353 0.022039086 -7.984211 -1.6420134 0.9851243 -0.55819196 2.2354245	Valganciclovir is the L-valinyl ester of ganciclovir, into which it is rapidly converted by intestinal and hepatic esterases. It is a synthetic analogue of 2'-deoxyguanosine. It has a role as a prodrug and an antiviral drug. It is a member of purines and a L-valyl ester. It derives from a guanine and a ganciclovir.
86583462	1.3222915 3.7795074 1.9531498 -9.093143 -2.064128 -9.129017 -2.3850503 3.490976 -5.061943 2.6519377 8.583378 -7.536403 2.506512 -4.3990417 -2.1461756 -5.426438 -2.264284 -1.7127364 -7.563643 3.0271547 -7.69224 -6.243689 -3.824228 -7.8012085 -3.5869422 2.1458511 6.672312 5.9861727 -3.798223 -7.0600243 -0.27585012 -6.192642 -2.0681496 5.975538 5.8786383 3.857362 0.239656 3.7297773 0.99118274 8.465822 -2.5680015 -3.1283982 -2.6243167 -1.9483923 -7.1629376 0.6645088 0.20544213 0.9986997 -3.4928496 5.481206 8.295018 2.0600145 0.9690691 3.8115373 3.2381089 -0.63499343 4.0546465 1.1191045 -1.7724078 -2.4644494 0.1979576 -2.0487802 4.880394 3.41527 -4.863957 4.3530207 5.580923 2.445543 1.7997385 -1.1858407 2.6418936 6.01758 -8.751047 -0.9028939 -5.7123113 -0.9695095 -6.6338177 -0.23183027 2.3560998 8.868153 -7.1616116 -4.067388 -3.8877392 5.9791126 5.3144646 -5.016798 -2.0397835 3.7057235 3.9642444 1.2388072 -2.3611488 1.2728218 -1.3598747 4.129276 -3.302193 2.0401316 0.78702825 -1.2239958 -4.956768 1.9684942 4.3665833 0.10534771 -4.098184 -3.1508386 -0.44500005 -2.3975992 -1.958133 -2.3204536 -1.2428502 4.4424334 -4.340558 -5.070627 -6.747833 0.7530589 4.151915 -1.2385128 1.671056 4.7821584 1.996827 5.2008123 4.523637 -2.2269657 -2.1595635 -1.1000586 1.7324045 -7.7764196 9.087375 9.370564 -1.1575196 1.5827155 9.024301 -2.3533652 -7.24074 5.9225326 3.350772 -2.0333045 -1.295827 -1.7090802 11.235873 0.90509856 -0.142834 -3.1175127 1.118968 6.0351777 6.7584963 -10.430225 -1.3625032 5.6653414 -3.9426417 -0.9592045 -0.33519042 0.8605536 -5.263538 1.7499105 1.4541624 -1.9808974 3.944435 3.3846943 4.913445 -3.3303304 -7.8141704 1.7941761 -0.7730515 -6.9229884 3.4271054 -6.503423 7.675373 4.601464 -5.5545983 0.14553973 -3.5223694 7.1360254 1.4492772 0.598223 0.10518719 -3.2908878 8.047275 6.554525 -7.09644 -11.354629 6.5438595 -1.335848 -4.998113 2.9175966 3.3681169 0.68291706 -4.696118 1.8386139 1.9440392 6.036767 6.7198334 8.272759 2.0055394 -3.4892561 -3.2642393 2.2979922 4.9115095 2.2881234 3.309213 0.25828204 -4.570263 -1.912868 1.4992776 5.2439513 -2.2461128 -3.060196 4.575595 1.6089736 4.5334 3.014917 0.09219316 -0.2179987 0.7488934 -1.8686522 2.6901455 1.9825732 -5.008621 -1.8154082 2.0301325 1.8777554 1.5567104 4.70507 -5.087294 2.6304746 -8.179528 2.553142 -1.5706477 1.0334537 -6.287511 5.8633375 -1.0249796 4.3816195 -6.6773105 -3.6206553 4.0458083 -0.0958447 4.562125 -2.5491755 -1.2677294 -0.034455903 3.0619564 3.337714 -0.13519466 -2.8487718 2.8245296 -2.4131598 -2.7452486 1.5249441 -4.555828 3.5660644 6.5257196 3.2164211 -0.7461219 4.4763327 -3.4019876 -0.12750593 6.149247 -3.956751 3.3681283 -1.4034379 2.80163 -4.959316 -0.9677353 -1.2864066 1.1950828 4.0418277 5.0055013 4.35014 6.792623 -2.7580025 -2.2111816 -1.2364194 2.4142454 4.779015 4.397434 -1.836066 1.5181788 2.4588757 -2.1599221 -1.5287313 -6.207409 1.8989499 -2.5537343 1.1155678 5.7285147 1.1842506 -0.3814781 1.6364758 3.3599932 -0.82908094 9.412069 0.51653844 2.7342212 -4.4808893 -2.0558186 -5.9740276 0.20463717 1.0174608 4.137502 3.3662877	Dapdiamide C zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide C; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide C.
5459979	-1.3680525 8.051279 -0.2605828 -6.0223336 -3.7227056 -13.829141 -5.2145305 2.8812742 -3.4892113 1.6949258 10.955485 -10.413112 2.424721 5.296409 3.4412956 0.16492975 1.7879324 -0.07287433 -15.383965 7.22871 -6.8027086 -8.453515 0.6437875 -9.589214 -3.041098 0.8887684 3.868157 9.345835 -4.2641788 -7.3710976 -0.255981 -4.4755316 1.085681 6.236356 5.2422857 6.5417094 0.6756542 4.889188 -0.24631698 4.8336854 -5.115598 1.5960083 -1.7469167 -5.306986 -3.1323164 0.7184052 3.607619 0.20861682 -2.2905712 7.1400785 8.581557 3.0975585 -0.079235524 3.2883394 2.7347546 1.4724731 -2.7014008 2.4695396 -0.39629823 -2.2093701 -2.4629045 -5.132755 2.3878498 5.9806347 -3.5764587 1.9156795 4.65763 1.2382137 -0.12457851 1.0491185 5.510731 4.8973417 -5.3289747 1.2399545 -5.5377226 -4.1704845 -9.053028 5.9929256 5.06388 9.003898 -3.0801795 -5.72668 -0.7640864 2.6088195 2.497365 -6.5279384 -2.6104581 1.8561577 9.525748 -1.3134333 -0.8340159 -6.7677703 0.80379695 4.0528455 1.3053156 2.9720511 2.2842011 -1.334802 -8.22393 0.6078078 5.1251173 -3.0862148 -7.3645487 -5.2846985 1.521942 -1.7244939 -5.005885 0.4245611 0.34530336 -0.5440936 -2.4253118 -5.89573 -5.8195553 -1.6419053 5.349377 -2.6368263 -1.234898 4.6602297 2.9450133 6.7596035 3.4555123 0.64814097 -5.754167 -3.148474 5.321986 -6.525543 7.905353 10.820109 -5.441525 1.1095281 3.6562622 2.3277967 -9.778374 1.6263604 9.77005 1.9949725 -2.9270132 -4.2904396 11.025848 3.5635946 -2.784079 -0.08016306 -0.9855596 4.879814 12.298738 -13.04431 -3.1009579 3.186245 -2.3830655 0.8708798 4.1777315 -2.652525 -12.423352 3.4581954 1.7386378 3.70433 6.7933416 3.7143161 4.785316 -5.5257916 -6.3850102 1.5543542 0.4571174 -4.9808426 5.131575 -2.6413875 13.623791 4.557464 -3.3589616 -1.2458732 -1.179321 7.1403203 5.054479 -0.2337941 -1.7840619 0.38357347 11.03763 5.6702924 -6.601721 -4.877603 3.2409017 -4.743544 -12.674583 0.254009 3.74457 0.16877387 -6.005785 0.2778458 1.9724798 2.947194 7.0499506 5.3459225 4.8579245 -2.3434677 -1.6817813 2.4488149 7.911987 0.16876331 0.048030257 -2.4002295 -1.9878048 -1.4288269 3.4141216 3.560529 1.2247033 -2.0722826 1.2766697 -1.9724029 7.4997096 1.3933696 2.853376 2.013385 1.3143711 0.19825292 3.8735108 1.8064295 -4.733954 -0.14169869 5.108366 -3.0743916 -0.25717983 0.44549015 -6.2388554 3.1995316 -9.163762 0.69470876 -1.0704482 3.8940647 -3.4184587 2.3510146 4.4896455 9.30179 -1.6879716 -1.6393393 -0.1354961 -3.617063 -0.076666534 -0.714893 -5.530614 -4.4638267 -0.7676906 -1.465071 -0.699209 -0.7566148 4.978168 -1.4149115 -2.845629 -1.4543282 -4.2253823 2.9031687 5.723252 6.2521515 -0.95069516 4.716555 -2.8755944 -1.1333352 4.354367 -4.567276 0.20003647 -0.15559825 2.0467312 -7.013323 -3.8758698 -1.1820803 -4.354922 2.2662416 5.2992916 0.7584936 4.4730067 -2.697696 2.4652984 -3.1672795 -1.7856221 7.5785513 7.9763603 3.5951624 0.25477716 0.39781263 0.8412206 -0.5619978 -7.121397 -1.1123136 -0.76451933 5.191946 8.200437 -2.315449 1.5073221 -0.31618348 5.918919 3.6559007 4.559644 -1.5636839 7.145392 -6.560546 -1.0537655 -7.7690716 -0.42781988 -1.4786389 6.4000597 4.1598277	2-O-caffeoylglucaric acid is a glucaric acid derivative. It derives from a glucaric acid. It is a conjugate acid of a 2-O-caffeoylglucarate(2-).
261000	4.319736 5.9538097 -4.7391324 -0.3862973 -4.308014 -3.3092475 -6.343789 -1.188683 0.1608278 6.8076677 6.406957 -5.5568733 -0.21284704 12.059826 3.5012507 -0.5084355 8.876355 -0.3612942 -7.013876 5.004221 -5.1061087 -7.011242 -7.2185254 0.52922773 -4.38244 1.0857276 -1.6869891 11.377804 0.32981172 -5.130635 -0.32346717 0.051643316 -0.1049753 4.706774 6.85507 0.5829361 -0.017089594 3.4011695 -2.5120792 -0.97499883 -4.070667 2.1434212 10.21526 -3.98158 0.1767354 -3.2860994 3.2605414 -3.888215 -2.905938 2.6597393 5.092774 -3.5357218 3.0791297 0.35835093 -0.33472914 6.474024 -1.3061652 2.3724802 -1.8679043 0.34283784 4.7657127 -3.6501355 -4.9150953 5.006408 -1.3810254 -1.1872759 2.3100243 4.8749433 -0.42094907 -1.5528662 -2.8866367 1.8289814 -3.2105632 -1.5559888 5.3339543 -3.7885733 -0.21155421 9.042265 5.301348 4.931758 -0.9623959 -3.0242157 -0.56901145 7.3045716 1.9837254 -6.331274 2.947202 -4.5617733 12.134326 -5.9761724 3.4208553 -2.9616797 -2.7203379 -0.57112044 -2.4222488 5.956151 -1.6899271 0.33681592 -5.3751993 -1.7875504 -0.1963078 -10.102964 -7.4086747 -0.8149965 6.8407397 2.054816 -3.3007033 -6.5821996 -4.691296 6.3381767 -6.559861 1.1915896 2.2784417 -1.22959 6.9177704 -3.0591195 -0.16991152 -2.6480205 3.7318964 6.130472 1.0586673 1.4788303 -3.705433 -1.1140312 7.1046176 -8.001242 6.9694886 3.7464004 -2.463382 7.28781 3.7559729 1.6918725 -8.293534 -0.49781898 8.106847 4.163697 4.394031 3.4153657 4.7745585 6.4695787 -3.956499 0.16182354 -0.64620626 4.2794766 -0.9312438 -2.250967 -6.222575 2.0393443 -1.7728772 -0.92885804 -2.202876 -4.2333503 -6.8468275 1.5991976 0.8358903 -2.3580427 3.9131134 2.1489515 1.3996235 -3.3597791 -1.6686841 2.0286717 -6.1185603 -2.6155405 -6.0872436 -2.7081153 6.250132 0.87836033 -4.369633 -2.6171825 -1.8948478 2.0390546 1.8073771 0.2491192 -1.0283742 -3.0951173 -2.2397265 3.8752792 -1.3377466 4.541842 0.16245714 3.9329195 -7.245346 -2.6176803 3.5517614 -0.8802959 -6.245457 4.374093 -0.18869752 2.0422034 6.2106633 3.1317503 4.042739 -4.7585263 0.8207209 0.38613656 7.6372833 -0.63034225 1.1374826 2.1002836 3.068363 -2.9017406 3.3859022 4.258551 3.5523221 5.433457 2.868669 -2.5025973 1.5268338 4.2665224 -0.6114227 2.6908267 -0.96859807 -4.0747976 5.03263 0.122430906 -0.40651524 -1.9550785 -2.0524704 1.9210372 5.7124767 -7.235594 -2.3737571 -1.0830512 -0.6911156 -4.5401726 2.289065 -1.838731 1.4296026 0.74234843 0.7349449 1.4131688 6.17644 -3.674637 1.1535351 2.4752111 0.8734893 0.39383167 0.40415972 -7.831162 -4.5528374 -3.657349 -6.0470634 3.092679 -6.9539375 -3.2314968 1.844829 4.1023235 -2.6052756 -4.4869056 2.0088408 2.5376847 0.60991615 2.0833752 -1.5817055 3.9702392 4.5897856 -0.85432076 2.7231836 -1.3023224 -6.1498556 0.9030559 -5.396619 1.9727023 -7.970814 -5.1360435 0.62799335 -2.2491333 2.4583669 0.9313184 0.5494286 -0.85160553 -4.1404138 8.580049 5.784898 -4.4048896 0.083124295 2.4089427 -2.3862765 -6.9450083 -9.947081 -4.8580427 -1.3756465 4.0403805 1.5132809 -5.8651576 -8.198007 1.1209952 6.583333 3.4966795 -0.37937143 -0.58219445 8.762272 1.3319631 -1.9371223 -6.6049013 4.6916156 -2.3225346 -1.2945602 5.3577304	17beta-hydroxy-17-methylestra-4,9,11-trien-3-one is a synthetic non-aromatisable androgen and anabolic steroid. It binds strongly to the androgen receptor and has therefore also been used as an affinity label for this receptor in the prostate and in prostatic tumors. It has a role as an androgen. It is an anabolic androgenic steroid, a 17beta-hydroxy steroid and a 3-oxo steroid. It derives from a hydride of an estrane.
71296129	0.99747676 9.938494 1.477499 -2.8773093 -1.7756481 -22.76325 -3.1848543 -0.45883372 10.700782 7.681529 4.8849688 -8.987416 -9.088614 12.8039 6.273278 -0.9509498 11.374561 -8.415649 -25.09375 14.976239 -10.580301 -17.11336 -14.373371 -8.615284 -11.1399765 4.1092453 2.3757715 16.221056 0.7518031 -7.5936847 3.3670588 1.0748613 4.5062904 12.147929 19.450958 0.8840414 -3.977092 11.495254 1.2150394 0.4159962 -14.47854 6.6974573 5.597037 -1.2114162 -1.1454083 -3.626292 3.5880337 2.3658373 -3.0842323 21.218714 10.465078 -5.039495 11.125402 1.3374306 14.217507 5.3313584 -4.917783 11.286722 -4.823495 -0.88199395 5.5608277 -8.893692 -2.3308196 9.550576 -8.213456 -0.10303651 4.8809824 5.5690413 1.0952895 -7.1352005 -1.6054671 7.0718327 -11.015585 2.3587868 2.041587 -11.281681 -19.373394 17.265764 5.169239 7.5097513 -9.448248 -10.040375 -5.6456633 7.5136914 7.119786 -8.721699 8.492824 -1.0246235 16.198738 -7.0862594 1.4429407 -4.591443 -4.3797092 6.3413534 -2.9329224 -1.6297666 6.0655107 2.6407447 -4.2260976 -4.545612 8.297028 -9.419964 -18.698105 0.028087884 13.51578 6.1592236 -7.621225 -7.2455196 -2.5948038 10.127958 -11.485977 4.70381 6.3444448 -2.2958183 18.466354 -14.482495 -1.9286232 6.09043 12.543673 12.885501 9.412846 4.4752183 -12.012251 -6.382602 13.578457 -24.425201 21.769363 11.310244 -14.644986 11.7203455 2.4185495 5.64643 -19.01047 15.15125 25.489012 7.9610586 7.387419 -1.6999415 19.379856 17.29521 -11.126633 -0.5710441 4.0649905 7.8315115 20.802525 -11.821689 -10.607441 16.502031 -14.258824 3.7687612 7.572459 0.6020435 -13.394345 4.357266 2.9198647 4.0067096 20.213242 9.024983 19.964489 -9.219031 -21.781992 1.5361108 -12.438301 -3.586877 -0.6056413 -5.617209 31.59071 9.3105755 -12.676105 -2.857241 4.989237 9.861679 10.243298 -1.3930793 -3.7569387 -2.2260816 11.137814 15.79753 -6.4035583 1.6591854 -7.32014 5.2067475 -16.062912 -0.87525994 5.7037606 -3.7557678 -0.41358975 -7.5182333 2.45353 1.2589945 13.191 6.170488 6.2466183 2.023703 -0.8018197 5.969497 6.88386 1.0760213 3.0243974 3.5685816 3.7742684 -3.412955 8.4421215 15.620752 6.8887362 3.7680037 -0.25429595 1.4350089 1.5525339 11.054845 0.35061425 -1.1397842 -8.462629 -5.66268 0.6887903 10.119913 -2.7347016 -3.4365406 2.9838426 -4.5103784 3.4839194 -7.1555014 -6.9415774 6.997572 -3.5267212 -12.190997 -7.338021 2.56086 3.2296822 6.18313 -0.1260477 4.37064 5.562862 -0.094420426 -2.2559636 4.164667 9.283515 0.9655601 -11.529175 -8.772555 -6.509985 -5.8232274 -5.1793346 0.3258103 1.9514703 -0.54140824 3.6287477 -2.085622 -5.443945 -4.999179 5.034413 6.1600466 -4.673588 6.913277 3.4648309 12.179428 5.5505342 -16.97196 -3.3116944 2.1685314 -10.417161 -4.44606 -2.0205348 -0.12585318 -6.8246474 -6.881218 5.565863 3.1120875 12.286997 -0.2717294 -0.34170824 -1.6491575 -0.3446236 9.624832 20.583937 8.2524185 -2.1001122 -5.8581295 3.4768543 0.6674388 -8.551111 -8.970099 1.7091286 2.5933454 8.764958 -13.983663 -10.216706 -5.444189 17.852867 5.6767497 6.058285 -7.1345115 23.797306 -2.3625162 2.3146179 -20.536226 -0.5098962 -6.9656534 8.721679 8.602624	17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid is a derivative of 17alpha-estradiol having beta-glucosiduronic acid and N-acetyl-beta-D-glucosaminyl groups attached at the 3- and 17-positions respectively. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate.
10007018	-5.8138595 7.3797145 -3.6103714 -6.555757 2.189634 -12.535988 -11.443707 2.3646705 -6.1919785 0.03547415 11.689576 -11.853041 1.3708338 11.943242 6.9791484 -1.5849495 3.8249338 1.2533464 -17.42747 9.746222 -8.075891 -4.9539866 3.0606146 -11.177582 1.1365228 -0.9524667 -2.1208284 12.203875 -2.9624116 -6.521927 -0.6100848 -4.9984517 8.206198 7.601509 -1.8082123 9.992719 3.2027872 3.3504179 2.2772806 1.9407198 -4.622454 3.2356808 1.1498202 -9.4329195 -2.0163767 -7.3557253 12.822162 -8.760611 -1.3736602 7.2089677 10.602783 1.1033448 6.7999625 6.518413 0.8218068 1.6900758 -6.1948385 -6.234007 -8.459942 -1.2518475 -3.344635 -0.64470404 -0.88106865 5.8577476 -3.717282 2.723061 1.6076423 2.7101862 -1.7445598 6.2792287 2.5319836 5.5174303 -2.390165 1.324249 -4.6726403 -1.6351564 -7.539653 10.507864 11.377328 13.7505665 0.3913499 -7.238349 0.42587775 -0.59055114 0.627054 -3.5834243 -1.8354678 -2.5197911 13.727175 -1.940773 -2.791212 -9.427186 -0.43182746 3.5407023 2.7611496 3.8943958 -0.3122472 0.976386 -10.955382 0.7230299 -0.8747861 -6.5206947 -10.266611 -6.649294 4.7774377 1.2878723 -0.508878 -8.418186 2.7760472 3.33448 -5.5377154 -8.535612 -8.209072 -3.2745721 8.928216 -5.615551 6.7041106 4.044329 0.25425115 7.7493696 4.0340652 -3.8093407 -7.1275067 -1.7353878 12.38021 -10.081248 8.817196 10.898476 -2.8242402 1.3229672 8.957786 1.907671 -14.401367 6.2871675 11.841886 6.329255 -4.662971 -7.1621747 5.7722874 6.9943285 -3.0518937 -2.0665934 -1.9494936 5.095876 15.557975 -14.163466 -3.1472888 2.7729475 -11.098258 3.1536055 14.152858 -7.5899954 -18.356897 4.131855 -2.6411545 2.1452448 9.201263 -1.0147702 0.27217734 -11.933336 -5.5305862 -1.8873094 -6.212285 -5.2734737 10.670068 -8.239265 18.67997 8.10946 -6.7737393 -5.2777023 -1.2249361 0.46548504 10.528229 -2.3879044 5.7751193 -6.7678633 9.784149 0.7225347 -11.7582655 -3.4996045 12.94866 -0.92077225 -9.616301 -2.2250674 8.659134 1.7022928 -12.819113 5.7423005 -1.469537 2.2292187 11.751173 -2.0574045 1.205199 -4.830605 -9.582858 -3.3757548 5.360715 -2.785905 -1.0125363 -3.4669378 2.1069918 -14.754895 3.929273 4.377961 0.685004 1.6666509 -0.11854297 -0.991504 10.603736 5.123178 -4.3548603 11.278144 3.6037624 0.96010333 8.906195 3.0789466 -6.766299 4.6395884 -0.62601125 -2.9676843 6.638652 -12.693469 -11.968519 -2.4438865 -11.056536 0.68098956 10.203583 -5.8054023 1.073577 -4.518149 5.771744 16.149704 0.51681805 -4.7562885 -3.448584 1.8645486 -2.184617 1.4665868 -0.3147594 2.1127124 0.788208 -7.904145 -4.460283 1.0506852 -1.5675708 -5.438595 6.883335 -0.03694928 -9.326939 2.934688 2.650766 9.938084 7.793467 -1.4575808 -9.329057 -1.9379704 7.830343 -4.9600787 3.0977676 -10.174058 -1.6282554 -6.4993634 -7.426545 7.069382 -9.881213 -1.3468065 -3.261717 2.4823375 2.2062771 6.0820107 3.6639185 -5.057818 3.4542606 14.716682 18.397936 -9.035132 4.5438747 9.892107 -0.69633514 -0.5797855 -15.732126 -11.170815 -8.509691 13.32168 7.716924 -2.953413 9.415128 -1.4538302 8.008199 -3.586097 5.268249 2.498105 9.798915 -7.882205 4.771903 -4.886788 2.115209 1.6329414 2.6558015 8.222165	N-(2,6-dichlorobenzoyl)-3-[6-(2,6-dimethoxyphenyl)-2-naphthyl]alanine is an N-acyl amino acid that is N-(2,6-dichlorobenzoyl)alanine in which one of the hydrogens at the beta position has been replaced by a N 6-(2,6-dimethoxyphenyl)-2-naphthyl group. It is a member of naphthalenes, a dichlorobenzene, a N-acyl-amino acid and a non-proteinogenic amino acid derivative. It contains a 2,6-dichlorobenzoyl group.
2775510	-3.6832714 3.2915888 -4.1297655 -2.8531663 0.5072087 -4.9148264 -5.665887 5.567024 -5.3720484 3.144645 4.7555346 -8.473852 -0.97651315 10.767181 5.4667187 -0.5113002 3.168716 0.5639906 -14.003424 3.892916 -7.650981 -2.194951 -0.31792963 -7.924168 0.26807162 0.90361285 -2.483127 7.827591 -0.75221527 -5.949558 0.40390605 -1.0032287 1.7631195 4.3490124 1.9657364 2.9953158 -0.10899311 4.483577 -1.9312458 -1.2131265 -2.4903033 -0.78714466 -0.9718935 -5.7213235 -1.1072038 0.31964183 7.436044 -3.3430483 1.4554696 4.3501935 5.585012 -2.1001415 5.2281 4.8911896 -1.3331453 -2.1696253 -1.8650378 -4.4847407 -4.17473 -2.2233891 -4.4170804 0.6743742 1.1652613 2.6483414 -1.8754556 0.6444893 0.30333602 -4.0848002 -1.9800451 2.99511 0.85195017 1.4129021 -2.1409 2.4921422 -3.7489033 -0.66075253 -0.828422 4.6388874 10.410284 6.010885 0.36498168 -2.7385087 0.38652945 -0.077389844 -0.14533159 -1.9381652 4.0627804 1.1678886 8.318616 -2.2363272 -0.55417114 -5.3588257 -1.1995529 -2.4123173 1.0890245 4.0219984 -2.280514 -0.78080314 -1.5305089 1.8333702 -1.5479789 -3.4821446 -5.4354105 -3.1561313 1.9691077 1.3789504 0.048075363 -1.5305701 0.18085189 2.779047 -5.436255 -4.3038373 -6.4327335 -2.6322045 7.548367 -3.52329 1.9253507 3.743392 2.6037266 6.3284597 3.5601048 -1.3113037 -7.3892746 0.75735486 6.387056 -7.79836 5.7279606 8.342646 -1.5063262 3.4861422 7.9414706 -2.6090114 -11.032686 1.8728435 8.075153 3.527179 -1.4524127 -6.2098007 3.297678 3.5811768 -6.4596033 -0.70399815 -0.65088534 4.1759706 9.011036 -5.870548 -0.3756008 3.2473638 -7.6064005 1.4264759 7.359642 -4.899988 -14.22829 2.6740005 -1.146612 -2.0884664 4.7315054 0.4926153 0.7514279 -5.352578 -0.39338437 -1.2741705 -6.7874327 -3.7571125 4.7282443 -4.2528 8.57624 4.6566153 -0.47096556 0.42477494 0.9344272 0.52073264 7.697564 -2.7460587 5.3423386 -4.3252435 4.296508 0.38173613 -7.426233 -0.5913542 6.9281025 -0.75759745 -3.7918162 -1.3315762 5.419171 -1.5801558 -5.7291155 4.928635 -2.136357 0.9490958 7.8837605 -1.3824141 -0.90096545 -0.7689047 -4.626551 -1.5201882 0.77910346 -1.3968999 -1.754308 -0.05406469 4.93291 -7.7514963 3.2208474 -1.2078329 2.015876 0.42430305 -2.040417 -2.3444648 4.207448 1.365767 -3.1952872 8.4609165 3.25707 3.3313575 6.275962 1.7058115 -1.2776079 4.54816 -1.2572236 -2.6430004 2.67693 -9.541957 -4.70333 -1.8493478 -8.392229 -0.021629944 5.5495353 -3.9267857 2.0867655 -3.7666621 3.896242 7.1882834 2.0662382 -0.6564213 -0.81458795 -0.6144439 -1.0140561 1.6382354 1.0688908 -0.18931565 3.2396953 -7.080638 -2.2555873 0.0102707725 1.7683556 0.46864992 3.2537596 2.363336 -4.8397293 4.536211 4.7931576 4.0276794 7.8870716 2.2844825 -5.5269957 -0.8832036 4.064749 -7.3480253 1.9474913 -5.8349404 1.9362135 -1.1623623 -3.9380162 2.45919 -7.189061 2.1633866 -1.2673888 -0.8348416 3.2015042 4.5612397 2.9251251 -4.7469597 -0.15140563 10.825154 14.189275 -3.6850443 2.0681398 3.616012 -1.0458335 -3.7437017 -8.566912 -8.60818 -7.0231433 4.3143806 3.9837468 -3.1919832 4.236572 -2.7409277 4.6255264 0.5364283 1.2441088 1.4341489 9.750434 -7.2892723 2.7916698 -5.8074207 2.1644375 4.500071 4.742263 1.2301176	1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol is a member of the class of carbazoles that is 1-(carbazol-9-yl)-3-(dimethylamino)propan-2-ol bearing two additional bromo substituents at positions 3 and 6 on the carbazole ring system. It is a member of carbazoles, an organobromine compound, a secondary alcohol and a tertiary amino compound.
57339276	3.4652154 8.359453 -2.0145404 -15.379831 -6.2163196 -6.3158717 -6.6803994 9.297645 -6.029302 13.560682 14.372899 -8.884252 9.142011 4.915764 5.5222554 -12.4368725 5.8635616 2.0233884 -21.929312 -8.968992 -2.0926979 -10.064336 -8.16883 -16.601942 -9.01265 -0.9336779 4.563835 26.591457 -9.805048 -11.78253 -3.2950945 -1.5376203 2.464746 4.6661882 17.079117 9.22219 -0.34203446 10.964102 -0.70179063 -0.0084761605 6.480836 -6.1714735 -1.5816934 -13.529648 -14.598609 7.012882 1.4786887 2.7488947 -3.23346 8.071122 14.9491 -5.624283 15.134247 14.610319 11.01311 -6.318873 -4.1861024 -4.8054047 -4.2747445 -12.338084 8.906438 -12.516974 3.2913508 19.610655 -5.126631 6.079897 6.5516605 -7.607342 14.793592 -0.420814 8.01981 8.184246 -19.163574 4.525831 -6.471989 2.486243 -12.412494 5.539946 7.727845 -6.5106883 -11.073259 -1.3552518 -4.669858 5.9401956 2.7902462 -0.8360612 5.433028 -0.5630841 14.749783 -3.8692646 -2.9269497 5.478874 15.401465 0.780471 -1.8803918 1.0823611 11.539696 -0.46311122 7.9915843 -1.2550802 7.8544507 -0.04037898 -12.746068 -8.58844 -10.027762 6.031679 -1.6120597 -3.6045685 10.09627 9.739947 -8.159677 2.3798904 -19.668898 -2.5238764 -2.148862 -5.1765995 -9.356314 4.5275517 10.532931 19.498253 17.982996 2.1972108 9.067512 6.205967 4.4569945 -27.507309 16.902908 18.100534 -2.7168162 15.790634 11.678393 -4.1214423 -16.203072 11.321009 16.74404 -3.5596452 -0.62425524 5.508328 31.998735 14.265878 -12.084351 -0.5636641 -3.0023835 12.43732 13.13412 -39.882694 -3.331729 9.508044 -23.555714 3.997248 -7.219566 0.6186221 -25.9087 9.370009 6.6532054 -1.6885237 11.542577 23.07668 28.344593 -10.369155 -24.750816 7.052374 -5.960691 -16.372026 7.0281215 -2.7707279 4.871785 16.123022 -14.436905 6.2720523 9.089602 18.773952 -1.508533 4.0248055 -10.509728 -6.2947574 22.704071 15.344923 -7.9917054 -12.530799 -0.13903995 1.4852904 -14.111369 -1.9006773 14.024807 5.334425 -6.786769 1.6581624 2.38507 4.8419 1.0261078 24.184906 6.514345 -5.9005337 0.9002402 2.3053012 11.864528 1.8916202 1.8985958 7.3724155 -5.0543003 0.44913486 9.101687 10.486643 -0.048505727 -3.6154249 4.0701504 -6.1182165 5.6377425 2.9288447 -10.953306 4.855166 0.46009913 -15.71052 4.9386954 -4.067059 4.706672 -1.0467727 17.234552 -3.310119 -1.1583124 15.534536 -11.898786 8.9262905 -23.9007 8.153062 -6.4239798 4.9203134 -2.180984 4.913613 2.059664 6.184883 -7.6403165 -11.399079 7.132928 1.1875155 9.85979 -9.906986 -8.325167 -13.689789 -0.65572816 6.823853 1.4504027 -8.7751255 0.8317504 6.8299484 -0.8465878 0.5151868 -4.925334 15.569323 5.970627 -1.1399997 2.092694 1.4117389 2.6367822 -5.669609 9.587774 -13.00853 -5.316928 -4.323588 -1.3102247 -17.308174 -5.4639244 -1.1860334 3.555069 10.415003 6.0990005 4.7665763 9.183981 -6.314861 -7.443711 -3.0538044 8.074818 3.9254742 4.467084 15.836021 -0.8685169 -2.4613667 8.676499 1.2029352 -15.491301 13.607085 -12.589997 -3.7510674 13.725848 -2.9238358 -1.5382562 -3.8677955 17.648952 12.647905 15.735236 6.8305516 11.49495 2.61948 1.1381285 -11.486096 1.4726263 8.669813 5.7477374 5.6466403	3-heptaprenyl-sn-glycero-1-phosphate(2-) is an anionic phospholipid obtained by deprotonation of both phosphate OH groups of 3-heptaprenyl-sn-glycero-1-phosphate; major species at pH 7.3. It is a conjugate base of a 3-heptaprenyl-sn-glycero-1-phosphate.
16219772	3.056626 19.02776 1.338128 -1.4485581 8.030041 -26.378918 -5.035659 11.371837 11.491676 8.727649 7.3950267 -14.247996 -6.672221 14.794704 7.7931466 -6.0940137 5.809504 -4.0336127 -31.385384 13.289287 -11.20401 -13.387205 -19.277393 -6.1763005 -11.611363 3.0596337 -4.027213 10.37406 0.24645916 -14.008553 1.5311706 1.8959397 6.1770034 7.670405 18.67854 0.17664872 1.5166882 12.473422 4.5678205 -4.926107 -13.999915 6.9339004 -4.267383 -4.769509 -11.293797 0.88751256 5.476614 0.5600096 -1.420352 9.094974 15.135955 -5.7955685 9.313539 7.197597 14.338802 -4.2113667 -6.141638 -3.0309842 -10.79019 -7.167951 4.9456735 -7.353877 5.134684 6.757617 -9.090894 2.5398188 1.3763752 2.2935257 0.08643973 0.8112097 1.84726 4.3110094 -16.430159 4.31583 -1.4268265 -0.1145837 -18.24291 11.807839 2.4758801 7.8681726 -2.9938471 -9.735046 -1.9180369 5.152719 -2.5009894 0.086141765 13.439056 3.3181052 9.044139 -8.048293 -4.875736 -5.6596675 4.052549 -0.020400107 -4.92547 -2.6384618 10.887392 -1.9121884 -0.31054905 -3.5851364 7.3714595 1.9565432 -15.4289055 0.4941043 6.7906256 -0.3477083 7.432445 -2.4233375 4.5464606 12.565274 -8.5327425 1.0496596 -3.7231534 -4.4947977 20.638058 -5.367545 1.808965 1.8180187 14.925002 10.958333 15.3007145 -3.293437 -23.12872 0.37958705 11.061802 -20.585735 25.757217 11.003176 -4.8238993 13.605695 6.0235567 5.5202475 -16.837748 17.643896 29.27693 5.609573 8.049869 -4.5334816 18.537428 17.921797 -0.4996361 -1.7663264 6.717876 8.527976 25.787344 -10.626128 -6.748378 22.441263 -20.115025 3.5345497 18.709148 0.6613933 -24.060148 0.60014623 -4.198023 6.3557696 20.419527 13.254852 18.975733 -10.439184 -10.709605 -0.9250147 -17.960638 -3.6818655 7.814517 -11.794825 35.711163 7.9746895 -9.775519 -3.4189134 7.815161 4.171943 16.190882 -6.299672 1.7253708 -2.4245605 14.39594 4.0372963 3.0556102 2.8473554 -4.340707 -0.46068776 -7.3194113 -8.049572 10.878306 -4.166948 -1.7108052 -6.5596275 -0.43959555 -7.1411405 19.061247 3.6689754 1.0781661 1.246795 -6.6078057 5.6639256 1.1261641 -5.034685 -2.4588885 -1.3469257 -1.884695 -10.76801 8.611685 15.262424 7.8887196 4.1652904 1.8300653 -6.128015 9.664007 12.292096 2.9227624 5.3914313 -3.19633 6.3329105 -1.505817 11.919743 0.45820254 8.876207 8.171248 -6.5374436 -1.5572263 -17.390762 -7.2925563 5.0194983 -8.339087 -11.610274 -6.7521296 -5.2036443 7.628887 -4.611199 0.92822695 9.709501 0.28034407 0.9463002 -4.6521297 0.57147706 12.15766 -3.1189356 -7.02146 -6.3090515 0.74172187 -8.212933 -8.138254 -0.73998034 8.6301775 -2.566618 3.3651626 -6.933921 -2.0997796 -3.9864926 7.608337 9.249219 4.309594 2.781024 3.8997436 13.884566 -2.0103064 -20.203653 -6.8811755 -4.3041477 -7.8009386 -6.7381415 -2.0473132 1.9475935 2.3662517 -5.0557094 3.5394053 6.7716484 2.900962 0.026425928 1.3222152 6.1979895 9.999364 -1.072538 20.920229 7.9735837 3.5376773 -7.8168325 0.072135985 6.202359 5.055462 -10.475174 -4.3018312 0.47591427 7.262995 -14.460017 0.093679495 -9.042137 6.4101844 -4.6264873 6.8832 -4.4506702 14.505339 -5.123863 5.451656 -12.953702 -4.527368 3.0333707 5.6508713 7.511799	Alpha-NAD(+) is a nicotinamide dinucleotide that is NAD(+) in which the anomeric centre of the ribosylnicotinamide moiety has alpha- rather than beta-configuration It is a conjugate acid of an alpha-NAD(1-).
6506170	4.426599 5.343327 0.8664449 -6.4814453 -2.7440898 -4.501337 -5.4050245 1.8730773 -7.633987 5.2547364 10.876881 -4.926877 6.350901 2.09224 1.8413945 -4.8233004 4.225667 2.1763263 -10.591365 3.295965 -1.8452376 -3.6727495 -1.5218009 -6.670475 -5.671456 0.34707204 6.4814653 10.050739 -4.199598 -5.416031 -0.11145669 -2.5929236 -3.9695294 4.2398286 11.36769 5.795531 1.3393931 2.4416509 1.1323261 2.3104243 2.390005 -3.504753 -1.958698 -1.5125897 -3.9830549 2.6425827 0.062176913 -0.6052517 -1.4172548 0.6622753 6.1171 4.005678 1.978084 3.0134075 -1.2915162 -2.6880145 -1.8446794 1.384741 1.7478997 -4.5738974 0.42416215 -2.7306206 -0.525287 6.392782 0.7132271 1.8190765 4.106213 1.3188117 4.330162 -6.6608377 5.267226 1.3608428 -6.745151 -0.24019845 -2.4046497 0.21368791 -6.673207 5.900803 4.012434 6.173439 -3.7342875 1.8812579 -0.6670565 9.065561 2.0079424 -2.6569674 -4.7184296 -2.4201782 8.97127 -4.0082617 0.83318245 1.7211493 4.970705 0.5842036 -2.5780563 1.2641191 -1.1044807 0.44842422 -1.8340268 2.5862486 3.987655 -1.5815161 -4.0378475 -0.982844 -1.9683615 3.986766 -2.3338335 -0.92587227 1.9157428 3.0795968 -3.2373428 -2.228655 -9.011948 -4.258566 -0.97278386 -0.14692329 -5.189223 6.430026 1.9257038 7.3552575 7.0729637 -1.8330789 6.1393046 1.7017407 4.510469 -12.83145 7.3097715 7.0802402 -3.2449837 5.54024 6.977345 -4.8819337 -5.017041 3.598509 4.1936536 -5.2940097 0.034757078 -0.1066307 8.987147 4.6236057 -0.9487947 -0.27823502 1.3248165 3.15801 5.016811 -12.49148 -3.6105175 5.571422 -4.930856 -3.5801394 -3.650332 -1.7086647 -6.2381096 4.4673805 2.4877496 -3.9967923 -2.622558 5.1107063 8.051829 -3.1611192 -7.2283697 5.668865 1.0426205 -4.0492873 6.6148863 -0.29824114 2.1380718 8.913006 -2.5158632 0.8446336 -2.5659604 8.090028 -0.81798244 3.4502249 -2.773012 1.4148518 6.9982033 2.7035985 -4.5416737 -3.793983 3.5488882 0.7891388 -5.2778926 -0.84804523 3.137205 2.1750085 -5.0459194 -0.09147372 -0.47921425 4.189212 2.0669215 8.356332 2.4640198 -3.7757387 4.225087 4.136976 7.372217 0.5903721 5.3816166 3.0532541 2.4503293 1.9438388 0.54603124 0.5047909 -0.8051747 -3.5082626 1.9462849 -4.3446445 3.9149828 -2.2844338 -1.0203499 2.1485295 4.351089 -4.6638107 3.5743153 -2.8568215 1.5604738 -4.242114 2.5538268 -0.59402186 -0.73803526 7.3084264 -4.104649 1.9596614 -8.145201 4.57651 -3.4877532 -0.22696313 -2.290856 4.2180243 2.236063 3.2976606 0.36669534 -3.306971 2.7342858 -2.6816988 1.0845438 -4.683848 -3.3942556 -7.1787586 -4.1402564 1.0132498 1.5742496 -3.6690824 -0.4688828 5.1894073 -3.3762321 0.5947092 -3.1716256 6.4938803 4.616434 2.1377933 0.78287196 1.0903413 -0.062747344 -4.197415 6.292327 -0.19166371 -3.964813 -2.9589872 3.1059332 -4.417236 -3.98325 -2.1567187 -0.4299633 4.2979927 7.695839 0.8852207 5.1374583 -0.8036961 -2.4475408 -4.1616387 -0.24236874 1.780543 -1.3944656 4.846171 1.3391331 5.058011 3.578667 -3.0698378 -8.362927 6.6918344 -4.1170225 3.0297682 4.6016674 4.899521 -0.063817695 0.027830616 5.0357366 5.5637684 4.3742414 2.2267237 0.7280345 -1.1212243 -0.062446743 -0.81754744 -0.16885723 3.0993855 0.9654849 2.099269	Beta-sanshool is an enamide obtained by the fromal condensation of 2-methylpropanamine with dodeca-2,6,8,10-tetraenoic acid (the 2E,6E,8E,10E stereoisomer). Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a plant metabolite. It is an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.
62956	5.957944 8.214178 -1.002136 -4.8360643 -1.4593018 -7.9406977 -6.447474 4.931841 -5.3589535 6.037464 5.8684325 -6.8367147 -0.8877308 3.4111564 -0.96890247 -0.8953498 6.8423033 2.5978389 -6.2921886 7.3036537 -7.943097 -1.485856 -8.465066 -8.451434 -5.307831 2.3219016 1.460393 11.219521 -3.298461 -4.0533085 -0.34378564 1.1836567 1.2161105 6.117452 7.5583715 1.0914832 2.5910487 4.7789345 -0.42817873 2.4184668 -8.6089735 1.0977267 7.5225005 0.7575082 -6.7823563 -0.40914103 5.6296577 -3.018487 -3.6242027 1.8523833 8.447798 0.13574244 1.3633621 1.2724113 1.1570184 0.43626934 0.2697696 -0.503073 -5.5590014 -1.4094895 2.8523607 -5.2849975 0.45167035 9.912564 -1.7185929 2.8579268 -1.9809232 1.3730952 3.6626658 -0.43385968 -1.5550526 6.011245 -5.6192145 1.2326701 0.07554528 -3.5982258 -4.1206107 9.007992 3.430486 6.462208 -5.279821 -5.4300447 0.10944618 7.253484 1.828087 -7.1050124 4.664736 -1.9390312 12.91928 -4.935878 0.9015246 -2.8911352 -0.9587332 3.8313942 -4.0182695 3.7793088 -1.7377274 -3.4636595 -3.8249288 0.05671887 2.3617747 -3.2285843 -8.936077 -2.9269538 3.3021574 1.7061671 -4.091798 -4.9830317 -2.4938345 9.1982975 -3.557421 -2.0822253 -1.0857565 0.9766679 8.197363 -7.654107 1.9945018 2.863889 6.150243 7.0312696 2.1608078 1.7457018 -8.6084795 -1.101073 7.040724 -10.99113 10.472183 7.890568 0.7783976 4.744637 7.568749 2.3288958 -12.178039 7.7603216 11.006134 1.2333705 4.7257586 0.23302478 8.115143 5.047663 -1.9101822 0.05947118 2.873393 6.5698795 9.650657 -8.436487 -5.4296284 11.649818 -6.3025694 5.0588675 5.587411 -1.4561675 -7.556255 -0.5049794 -1.4684739 1.0906023 7.449785 5.3043957 7.5283732 -5.3433094 -9.805868 -1.2847085 -10.286137 -4.671574 -2.4708514 -8.088266 15.726588 6.2003145 -5.400808 -2.6415114 -3.4440517 0.8562301 7.035769 -0.40999424 0.18914871 -3.623665 5.751753 6.248147 -8.445752 -2.5016332 6.3739567 0.9324665 -7.115881 1.7698041 6.9867954 1.1434414 -1.1178365 -0.9376143 -0.9491425 3.6482148 10.784066 5.0683517 3.9173455 -5.5473824 -5.538967 2.8743243 3.8132043 1.5984063 1.0779898 2.512769 -0.020120136 -4.305257 4.103796 6.80644 3.1529903 2.3436859 3.127367 1.3112036 2.5593576 9.536574 2.399413 0.79723144 -0.1682076 -0.45940405 5.5379744 2.2653842 -4.7024465 -4.2546296 1.2486916 -0.967019 3.965097 -5.4523335 -5.759669 -2.462725 -7.804702 -2.7985942 -2.2624638 -0.946825 -5.291641 2.4409904 -2.1410737 2.2136998 -0.558483 0.5075266 0.29855245 4.1127462 2.8003619 1.4057621 -0.37686437 -1.7293593 -1.3897386 -6.354616 -5.742786 1.0573997 -3.0618603 -3.6464386 2.2296045 1.5334055 -7.2992587 0.19744706 8.068668 4.6961417 4.052413 0.6524221 -1.9514189 4.9890046 5.7986817 -9.867457 -1.4567965 -4.9723716 -4.868592 -1.5895499 -5.1762414 -0.07662498 -4.2780113 -3.94137 -0.14318967 -2.8183632 6.950384 2.9588628 -2.370821 0.33995092 2.2102702 3.747603 11.476594 -2.4043646 -3.570013 -5.187434 -4.9877253 -4.2552247 -6.6310287 -7.4943833 -5.686793 0.23869056 3.6343014 -6.513511 0.16529003 -3.9507365 5.7200036 0.32290694 5.306713 -2.7383344 8.78652 -1.7976155 0.36333144 -9.505565 0.9044847 -1.7648156 2.1127615 7.688703	Fosinoprilat is a phosphinic acid-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. An inhibitor of angiotensin converting enzyme (ACE), it is used as the phosphinate ester pro-drug fosinopril for treatment of hypertension and chronic heart failure. It has a role as an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a member of phosphinic acids and a L-proline derivative.
135857567	-2.139878 8.297952 -9.539755 -2.1751711 -4.545821 -5.6731033 -7.5484624 3.5071142 -3.7997518 4.0505404 6.287295 -12.1024 6.005782 17.569164 4.9666467 -4.531273 7.9424505 0.068604976 -17.357206 5.771921 -6.4952955 -3.6115153 0.6008077 -10.019742 -3.3516495 -3.366691 0.37105697 9.936044 -8.758432 -7.1689644 -6.042326 0.74729186 3.6181417 9.052268 2.6708016 9.964337 -0.036141388 5.584612 -0.53809345 1.0238533 0.5644034 -1.1125348 0.6154219 -6.151602 -5.8652234 -2.5899978 7.8099694 -4.541655 -2.36927 4.3846116 8.344613 0.98315394 5.8668213 10.082388 0.3287268 0.59936625 -6.3331156 -4.90079 -4.2021213 -0.32458463 2.3140736 -1.536058 -2.9672284 5.16809 -4.412436 3.8879986 0.8634446 6.822975 1.478592 -1.5578125 7.980391 2.025983 -7.384403 -3.4141576 -3.059532 -5.258484 -10.380433 10.852096 16.088179 15.246187 3.457357 -9.450374 2.6858308 8.9268675 -2.1631358 -0.90602785 -0.94561577 0.7387148 9.223918 -5.8983903 -4.6541724 -1.1003737 0.7098508 1.5539955 -1.5293666 5.1504636 5.594991 -3.4459877 -5.702295 2.9940085 -2.6147795 -7.8730354 -12.951384 -3.6075892 5.0734944 0.7081407 2.9871297 -5.6259894 2.9325924 2.4359303 -8.815921 -0.5987365 -9.933681 -6.926345 3.4413223 -2.7716532 4.358852 -1.1793298 0.7208536 12.363702 6.558561 -2.9789934 -8.994551 -8.615296 10.504219 -8.976042 9.771913 2.5537615 1.4386278 7.058239 8.485474 -6.649599 -10.214082 0.9457722 10.689965 -0.81214833 1.8546604 -5.895362 10.286618 10.4916525 -6.6873255 -3.6706395 -1.2160206 5.8340135 14.855892 -6.383492 -6.073352 6.5689425 -9.293005 0.32246763 7.1119037 -6.6178904 -20.457888 1.1004417 -0.30561 -3.85294 6.578677 5.745468 4.630542 -8.427453 -2.5953765 4.5817757 -8.222402 -1.3799257 8.483265 -3.26382 9.703447 7.190958 -2.3653834 -3.7760515 -0.6539217 2.2881863 7.2131624 -2.7242694 2.5188613 -1.3283288 11.992358 3.467461 -1.8580601 3.3502672 6.9784083 -0.07318488 -5.739009 -5.3810663 7.1750064 -3.4897456 -13.532766 6.1654625 3.6981564 -0.48920256 15.561693 7.4683657 2.391296 -3.2591016 -6.649776 -0.049331218 7.3900247 -3.0554917 1.3306817 -3.2688808 -3.6435764 -14.005675 5.7588115 5.335193 -0.6048141 2.5912883 1.173716 -7.8155823 11.198978 3.750685 -1.8280011 14.788833 6.4339666 1.5269327 10.450814 -0.5753929 1.1750122 2.3814433 0.90606 -3.2271945 -1.1151319 -10.153624 -8.833021 0.53274393 -14.120754 -1.3118613 9.537747 -5.766412 3.205953 -6.0785694 2.5365863 11.536677 4.540912 -6.556396 -0.49373916 -0.75207233 2.2235742 -0.57512915 1.2350696 -2.7124672 3.7625685 -9.535868 -3.6999593 -1.6479342 -3.2150269 -3.5942612 8.286592 -1.2553579 -2.4086955 4.7660036 4.5959754 7.371022 2.8366234 1.3255082 -5.283312 0.5269346 8.520115 -7.0366178 -0.92954457 -9.328798 2.2931564 -7.818333 -8.325764 2.28664 -12.802865 2.4881883 1.9526896 2.0939867 0.26699612 5.6299376 -1.8520942 -0.8422071 3.3130896 13.604755 5.3750143 -6.092586 5.1876993 10.302746 4.6376643 -6.6024957 -15.905271 -8.158515 -7.6732497 7.268557 9.775644 -7.0707316 3.8829458 -0.37646323 10.192235 -0.45884722 2.747811 -1.0543233 11.898104 -3.4466243 2.2719102 -3.375476 3.563415 3.221932 3.4259627 4.915268	8-(2-carboxyethyl)-2,7-dimethyl-3-vinyl-9-[2-(4-sulfophenyl)diazenyl]dipyrrin-1(10H)-one is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-(4-sulfophenyl)diazenyl substituent. It is an azo compound and a member of dipyrrins.
10439386	-2.0233424 8.627782 4.227114 -5.895873 0.69653 -15.933592 -7.8301888 2.6376643 2.190558 4.777517 9.614919 -14.325257 -1.9616091 13.012469 6.887878 -4.503157 8.492168 0.4315669 -24.576344 9.391459 -7.1708765 -11.496049 -2.0116606 -14.2440815 -6.287325 3.3456259 -0.021417178 15.691336 -6.061233 -8.07013 2.1520674 -4.4586115 3.5498545 10.366487 11.406764 6.128624 -3.8616693 13.384753 1.8715959 2.229527 -7.478916 0.5237491 -1.9927351 -10.260764 -2.8926115 -5.39464 5.6208034 -0.6280308 2.8687036 17.364489 11.609425 -2.0566216 8.953839 7.361466 7.1418195 -0.17399365 -4.288487 -1.7341185 -5.131627 -3.8494494 -4.6374254 -10.844149 -2.8663259 12.506505 1.1738222 -1.8661016 2.578851 -0.14422697 3.0894973 1.8464 2.9248495 1.6097511 -8.615853 5.589681 -3.7853646 -5.4737406 -15.64133 18.762403 7.191087 9.789087 -6.6152463 -8.385643 -2.6626868 4.0778084 5.1337137 -0.7467927 2.807355 0.7671826 19.96122 -8.1868305 -1.4536142 -0.30698127 2.0092907 0.23694348 3.4877677 -1.6246418 8.70724 0.881152 2.025174 0.9754336 6.72922 -5.377038 -13.369175 -3.8028316 0.66163975 7.0758977 2.0885906 -7.4238462 3.357225 9.113217 -8.306395 1.8159326 -7.989101 -2.2414842 12.064014 -5.7749424 -0.21110897 3.6432233 8.753146 11.722649 14.945822 1.9301362 -11.6514015 -3.547144 11.51942 -24.127752 17.385258 13.080403 -7.6542845 9.411438 9.6348915 -0.70291245 -15.395666 11.392965 23.06299 8.44458 2.243647 -0.6682018 18.831255 14.388277 -13.15327 -0.1544517 -3.0015967 6.153079 22.443485 -20.078745 -8.006323 10.904264 -14.719363 7.018261 13.365187 -0.1795005 -20.156977 4.296651 -6.043983 8.772317 17.800535 11.290801 18.81682 -10.581566 -20.269432 2.2001245 -9.1302595 -7.3457007 15.517953 -5.3260393 24.33109 12.804809 -10.627438 2.599872 9.3395 12.465686 7.6750216 -1.2772217 -0.2450098 -2.1111226 17.580275 11.946497 -12.120171 -6.3844395 1.5379871 0.35912415 -14.329936 -2.8611975 9.736074 -2.1159096 -5.404858 2.6052392 2.4586327 5.271953 7.246256 8.574961 2.235083 2.7805598 -4.125753 1.0550108 4.32423 2.5091023 3.4521887 0.78653854 -2.1217933 -6.2107778 6.311654 10.99215 0.9835256 -3.044621 -3.750486 0.66987735 2.8257568 8.438425 -5.2809753 3.3576927 0.6631725 -8.192147 2.6574302 4.553902 -5.911959 2.689329 7.805937 -4.6744866 0.86111176 -4.1803465 -10.305467 7.5763574 -17.470768 -3.791743 1.2986608 -0.2620623 -0.38145852 -2.4707322 4.7075872 10.7169 -0.6455751 -7.899322 -2.0472097 3.8803716 11.911173 -0.11011763 -7.457207 -2.7396584 -0.4636519 -5.787794 -1.106792 -2.2230499 7.4848576 -1.5385132 6.538531 -3.2876806 -5.0519896 2.8928628 5.0710807 6.1949077 1.9792798 0.49442816 1.0538325 0.12243354 5.5075026 -14.3321085 -3.7978094 -7.365836 -1.2043419 -11.190525 -4.4745803 0.3000492 0.15010433 -0.85189605 0.95523906 -0.004257858 6.781383 1.3940982 -0.23835905 -4.583699 4.600816 10.980034 18.232037 9.007679 0.77589726 -1.9546514 8.298367 0.5149615 -10.615231 -8.378109 -8.485552 4.5621853 16.340664 -4.9986486 4.611401 -5.7447453 14.964111 3.651855 7.9297132 1.6469033 19.055565 -4.3260136 7.8197093 -14.136704 1.4300808 -3.5190563 6.8663855 11.121129	Dichotomoside D is a neolignan that is dibutyl 3,3'-biphenyl-3,3'-diyldipropanoate substituted by a beta-D-glucopyranosyloxy group at position 6, hydroxy group at position 6' and methoxy groups at positions 5 and 5' respectively. Isolated from the roots of Stellaria dichotoma var lanceolata, it exhibits anti-allergic activity. It has a role as an anti-allergic agent and a plant metabolite. It is a carboxylic ester, a member of biphenyls, a neolignan, a beta-D-glucoside and a member of guaiacols.
3386966	-0.6264557 1.5292202 -1.5666902 -0.4720266 -0.8016529 -0.27230346 -1.5429503 0.44935238 -1.0451019 1.2684205 1.1658363 -1.1197736 1.4093932 0.8580992 1.632013 -0.92160803 -0.27220207 -0.07508877 -1.866759 1.25636 -1.8749108 0.079291716 -0.35608298 -0.7773803 -1.5658462 0.77374536 -1.5680428 1.1754225 -0.13310952 -1.9352968 -0.7373064 0.2577721 1.3811401 1.0226978 0.4649016 -0.39017236 1.4057752 -0.12828371 1.6484538 -0.57235944 -0.9363733 -0.27306113 1.0945327 -0.58623403 -1.0611073 -1.1741666 2.1067114 -2.1771238 -1.1778758 -0.19413762 1.6912756 -0.5662511 1.4440687 0.57807434 0.34121138 1.336821 -0.62819004 -1.1734052 -1.3143096 0.09987934 0.3689134 -0.7279438 -0.12952232 1.1551021 -1.0316341 0.38439238 -0.26472923 -0.11105295 -0.071890585 0.31890374 -0.71250325 1.548444 -0.99225897 -0.44614726 -0.9407362 1.0656697 -1.1193734 0.9205892 0.5309182 1.3358829 0.6920074 0.18559155 1.3993256 0.5631695 -0.6046096 -0.17956933 0.5574647 -1.2674601 1.693128 -0.961018 -1.4019616 -2.4063613 0.30885416 -0.6548086 0.12799332 0.2710713 -0.12651308 -0.05456306 -1.3357958 -0.6565221 -0.4649187 -1.1856865 -0.5025801 -1.418956 0.94698423 0.026866019 0.71141404 -0.7500859 -0.6647863 1.109805 -0.13591835 -0.46242672 -0.9048183 -0.7559324 0.62002134 0.082172304 0.80810446 0.23682979 1.3119829 0.9030592 -0.27146694 -1.134379 -1.4826374 0.31738418 0.57829344 -1.1257176 1.3009334 1.0686263 1.0054312 0.018341102 1.136698 -0.6858393 -1.5522528 -0.3318255 1.8238959 0.75826615 0.51053476 -1.3850935 0.9464711 0.46717855 0.26415545 1.6015092 0.4663351 1.0434645 1.68495 -2.2619865 -0.7360601 0.40562707 -1.6970457 0.6807239 1.7645419 -1.0514625 -2.507621 0.30973125 -0.8663866 -0.22134162 0.47936168 0.7258776 -0.10232854 -2.0094454 1.0232197 0.18411449 -1.0728943 0.5189394 0.36532348 -2.110836 2.637074 0.49199784 0.20047612 0.22376415 -0.9008535 -1.7586056 1.257432 0.2957024 1.4951545 -1.4791993 0.22784021 -0.85818595 -0.28420007 0.35595205 1.1547909 -0.30599567 -0.70573723 -1.0119716 1.6060119 0.2690901 -2.407736 1.4842315 -0.6527265 0.064129084 3.6472647 0.5009015 -0.24354167 -1.051837 0.19777885 -0.47770897 0.926547 -0.75088346 0.86770386 -0.663874 1.16422 -1.9316589 1.0900757 0.79643404 -0.7263719 0.56218845 -0.3631361 -0.5365274 1.1970108 1.6885886 0.2659395 2.6139286 2.0221722 1.4074961 2.2235198 0.92512995 -1.0907242 1.786615 -0.15233856 0.9907124 2.2935135 -4.128528 -1.081559 -0.8682849 -1.8196975 0.722922 1.2021459 -1.7424253 1.2114923 -0.7299347 0.2426503 2.535774 1.423865 -1.0867026 0.5830062 1.0276858 -0.8402297 1.1162562 1.2701907 0.17404 0.26663694 -2.4583821 -2.0860767 0.7935022 -0.9366456 -1.0204408 1.736271 -0.23729888 -1.9421685 -1.0908458 0.6894646 0.69410634 2.3945088 0.26160657 -0.30449522 1.2514024 0.91090566 -1.1922302 -0.730164 -1.574584 -0.9197494 0.54569733 -1.7014682 1.6222688 -1.067532 -0.6738523 -1.006263 -0.6483469 0.6480073 0.8769702 -1.2521384 0.6787537 1.0942241 1.5437047 2.5010657 -2.2187943 1.3374002 1.3485603 -0.33357444 -1.0515287 -0.18599777 -1.3493295 -0.94459474 1.6320407 1.6862667 -1.2957053 -0.22101599 -0.34713882 -0.4110539 -0.8193579 1.135792 0.48235822 0.611966 -0.79881924 1.1248039 -0.18298124 0.8883029 0.56318384 0.14513862 -0.048397794	Imidazolide is an organic nitrogen anion that is the conjugate base of 1H-imidazole. It is a conjugate base of a 1H-imidazole.
16211587	1.1264695 1.1456496 -1.1163567 0.021488339 -1.7159724 -2.2786834 -2.6072488 0.25456494 1.4566197 4.3464355 1.0076224 -1.2113343 -0.98171806 4.714829 2.7399926 0.08110356 4.525228 -0.78097963 -4.6948915 1.7289319 -1.8553228 -5.9745064 -2.560079 0.4986242 -2.3360624 1.2380538 -0.3820513 4.4445305 0.20534797 -3.1930554 0.44971728 -0.045605354 -0.61076796 2.5527978 4.4771686 -0.25721288 -0.18240404 2.2203462 -2.6230001 -1.2409744 -1.8738897 1.7867576 4.896486 -2.5535543 -0.24684307 -1.7167194 0.45193622 -0.9441022 0.822673 2.8441665 2.8255806 -3.0503225 4.152611 -1.7656915 2.053624 2.8283842 -1.3363858 1.3153487 -1.4452634 -0.08220108 3.0519366 -2.0251327 -1.3397205 4.8279357 -1.9282677 -0.92162275 0.8384429 3.8801303 0.3780826 -2.4874709 -1.8052107 2.2620175 -4.8996806 -0.2678931 1.1129274 -1.6792283 -0.532403 2.2473001 0.9976924 2.6189075 -1.5651839 0.8468755 0.9767122 2.4268284 0.539107 -2.832567 2.2499397 -2.4302132 3.1619365 -1.227975 1.2831035 0.23767838 0.22005635 0.37321135 -0.9461993 1.7424933 -0.21139675 1.6038289 -1.6247358 -2.6357276 1.1916604 -3.9922106 -2.8682606 0.33681405 3.5207603 1.9572717 -0.9332728 -3.6286006 -2.1598952 2.04594 -2.8569973 0.7681442 0.7479718 -0.8093324 3.003548 -2.604463 0.9897904 -0.14478616 2.6936603 2.1962297 1.7992839 0.45281082 -1.2344764 -0.5084192 3.6287036 -5.7091494 5.371555 0.3090653 -2.2455223 3.3347344 2.2743726 1.7199752 -3.2702441 2.109562 4.167112 1.9792607 1.1596898 1.7470764 2.2797463 4.002148 -1.384174 -0.28500873 -0.6107445 0.6742657 2.0039673 -1.8843322 -2.276008 1.9715792 -3.5862236 0.030426778 -0.34143513 -2.0655541 -4.2841187 0.3877323 0.7371861 -1.0907404 2.715317 1.5603709 1.9978751 -2.1508093 -2.0332656 1.0451226 -1.8591726 -1.283242 -2.7779431 0.25793767 3.919899 2.3024743 -4.7482095 -1.6132892 1.0952466 3.4632578 0.083200395 1.3706145 -0.46859378 -2.1265068 -0.78936553 2.3414 -0.008417472 1.115472 -0.7466101 2.0523353 -2.3567564 -1.0713197 1.5844496 -1.6304604 -4.369264 1.0895022 1.0920093 0.80386233 2.9439561 1.5826879 -0.26481605 -0.8948703 2.0271952 -0.76060474 2.1297362 -0.331524 0.8715751 2.636755 1.7331946 -0.9987064 1.8715686 3.5141022 0.8960889 1.1224394 1.9418522 -1.2485044 1.5636353 1.8919657 -0.107848465 0.9595621 -1.5918313 -2.7847433 -0.3687992 0.60279936 0.28155717 0.24907817 -0.32584208 -2.2037327 1.0780985 -3.1894526 -1.5762024 -0.06081347 -0.9021381 -2.9601982 -2.4077759 -0.077443704 0.75018984 1.6033242 1.6121216 1.8344697 1.4398291 -1.677919 -0.3390551 0.5953155 3.010414 -0.64061284 -2.3751302 -3.6003473 -2.0563073 0.28293574 -1.9467574 1.2282389 -1.8110862 -1.3729717 -0.91703933 1.0875206 -2.3819394 -4.0171304 0.6455485 1.0731735 -1.4986113 1.0855289 2.0791125 2.7204173 2.786532 -1.9811699 0.4656586 0.9690331 -3.7326918 1.434489 -2.7449744 -0.8528484 -2.2953966 -1.4511698 0.7528432 -1.3113054 1.0202187 -0.11628617 0.4404779 -1.1070489 -1.4859914 0.73390865 2.2759757 -1.5843602 -0.0549898 0.9908399 -0.40776703 -1.022931 -3.0727792 -0.6591797 0.82743216 1.1894634 -0.29516324 -1.9646028 -4.0447264 -0.06758955 2.3651283 1.9186205 -0.7431824 -1.2432632 4.9574084 0.307964 -2.0958633 -4.5312862 1.9171723 -1.039173 -0.9336902 1.2171377	(-)-car-4-ene is a monoterpene that is bicyclo[4.1.0]hept-2-ene substituted by methyl groups at positions 4, 7 and 7 respectively (the 1R,4S,6S-stereoisomer). It has a role as a metabolite. It derives from a hydride of a carane.
11862122	1.2138824 4.992203 -2.5103872 0.25470185 -0.13632478 -3.9997702 -6.817564 0.27418292 -0.665808 2.5519795 1.9289999 -2.066114 1.7841271 9.844751 4.4167647 1.2685072 5.3292546 1.4945259 -4.5889444 5.88438 -3.1085567 -1.6866002 -2.6644328 -4.18284 -0.54233265 0.103726745 -0.88066643 7.9883633 -2.1479933 -1.6560318 -0.09088041 -0.9173871 1.9231852 1.8799574 2.9198818 0.4177116 2.1759427 3.0181189 -2.6179461 -1.1291605 -0.98330295 0.7130813 4.133932 -2.491392 2.612046 -5.0603447 5.1883335 -3.7439077 0.9672649 3.2440786 4.7216773 -3.233571 4.330572 0.6319822 0.24256766 -0.058175202 -2.9572318 -1.9935347 -3.2146163 0.7750456 -1.3614825 -0.56669766 -3.679188 4.020215 -0.47308457 0.12140341 -3.7065744 2.2095897 -0.76190674 0.21625036 -0.49310616 2.8888824 -1.5589924 -2.262939 0.6765531 -2.6573951 -5.4868937 5.927712 6.691922 7.018922 1.9139266 1.1088413 1.7731924 3.347253 -2.3350356 -2.964513 2.8304687 -5.3195467 7.6980824 -3.4213927 0.07539058 -1.396903 -1.736569 0.8101377 -1.1661302 2.2312071 -1.9607036 1.8782351 -4.9601083 -1.0451673 -1.2166426 -6.900483 -6.687394 -0.5791689 5.862961 1.4625969 0.079803556 -6.1198373 -1.0384703 1.5921907 -0.9230442 -2.3853853 -0.5286236 -1.1921427 7.4995475 -5.952013 2.9977014 1.1971822 3.9734395 5.134882 2.3718388 0.7781803 -2.9790425 -0.7646257 8.078797 -7.789809 6.0791693 2.166302 -0.5392102 4.2813387 5.1383076 0.755311 -7.3762445 1.4876165 7.585885 4.346347 0.5831852 -2.7815466 1.2467989 8.806311 -4.428768 -0.2830171 -0.4151477 2.7960143 5.4028807 -3.7195315 -0.80878645 0.27514794 -6.0168467 3.5680132 2.56365 -2.3581352 -10.422564 0.72756505 -0.061753713 -1.8134235 3.8664246 -0.5811388 0.7287209 -5.5228863 -2.0321198 2.5660384 -3.2159863 -3.417505 1.3927912 -3.005681 4.427971 2.7046554 -2.025167 -2.7476964 -2.6373272 1.0333714 3.4965317 -0.62688047 1.0552768 -1.9495268 -0.88980514 3.7302628 -2.5991151 1.2379836 5.2587476 1.93832 -3.8551838 -3.1006515 4.0691895 -4.1837564 -6.236971 2.8619704 -0.8169264 2.111277 5.906395 0.3008357 -0.5126559 -0.18492618 -4.2664485 -0.38184598 2.90306 -2.1235583 0.38463995 1.1308736 4.921801 -8.349198 3.5117645 1.4261708 0.932989 2.326266 0.6892048 -1.1902257 3.2098165 4.6022644 -1.9092348 5.3596582 0.66233104 -1.3822027 3.4162202 2.0083485 -0.73717004 0.34641132 -3.0733814 -3.9402084 2.9073453 -6.9205685 -2.5399127 -2.3522305 -4.851834 -4.1370926 2.143719 -3.501096 2.9295487 -2.0417895 3.0013776 5.002952 5.0955315 -1.7474275 0.37352633 0.8171758 -0.6699996 1.5282706 -0.5940075 -1.190586 -0.2655251 -6.184483 -3.8929827 0.27483165 -2.0826225 -2.909011 2.3998153 2.4647055 -2.3141975 -0.4544965 0.26357183 5.7896876 1.9947401 -0.117673315 -2.2887664 0.26838592 4.5450325 -7.554655 2.3227947 -2.2424233 -2.5958169 0.5514111 -6.0922823 -1.20767 -8.9710045 -1.388066 -0.3431745 -0.76139176 1.623681 3.5501113 1.7949158 -3.252176 -1.7257156 9.35679 6.5616417 -6.3981013 3.8059683 3.687195 -1.2484758 -4.047579 -8.030952 -5.9366183 -5.991839 4.5425205 2.7367682 -6.8712955 0.42362732 -0.08050511 5.1878786 0.87542534 -0.4285198 1.0932412 8.327614 -1.2675321 0.23844594 -4.1580157 1.9058853 -2.1720076 0.9965948 3.560187	Agroclavine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of agroclavine. The major species at pH 7.3. It is a conjugate acid of an agroclavine.
53324084	-4.545409 8.415803 1.3019571 -2.253593 1.4038117 -23.611753 -4.1435404 1.6279635 9.649209 2.7573156 6.612487 -12.690179 -8.558746 20.004585 11.276665 -1.371331 9.532787 -6.5426006 -31.492199 14.192203 -8.501312 -17.588997 -7.463861 -9.489577 -6.4347506 1.3487029 -0.97402424 11.940298 -0.859793 -6.919177 1.6097063 -0.7213448 7.2259526 9.944862 15.008287 4.038367 -2.8524613 9.5074215 2.8404408 -2.4693358 -9.703484 5.2477484 -3.0288928 -6.6555066 1.1691087 -3.484454 7.6232963 -0.73957783 2.5735042 22.672163 11.369524 -2.448677 9.616016 3.6465073 10.477639 3.100804 -8.723861 1.8778561 -6.1561 -1.6569905 -0.5762112 -7.457561 -2.703424 5.5987964 -4.730922 -1.0186391 3.221255 5.1112366 -2.2611976 -1.9546696 3.508908 1.8377113 -8.041246 5.9857173 -1.6966971 -8.8555 -19.592976 20.500957 6.550011 9.912615 -6.344301 -10.5695 -2.8371806 1.6211641 4.6050878 -2.2501574 5.8169403 -1.7486198 15.339102 -7.8892527 -3.3308644 -8.476508 -0.40441778 1.3905468 1.7786198 -2.8800836 8.464866 2.5859451 -3.3921256 -2.3972616 5.673164 -8.722362 -16.767683 -2.2563748 13.443561 6.555539 0.32649362 -4.955096 3.780593 2.4162724 -10.383146 2.7628527 -0.17300627 -2.4792554 18.888407 -11.557646 -1.4012979 2.0949876 11.370391 11.870981 11.6631155 2.5665374 -13.565647 -5.8308616 12.095752 -22.532242 16.992903 10.933668 -15.902436 7.8543506 2.5848105 4.208829 -16.328869 12.139962 27.096422 9.68434 2.5330796 -6.628329 12.814856 18.346827 -9.084852 -1.9889064 -0.11093677 7.5627804 27.187685 -10.588284 -7.170392 12.01495 -15.187677 2.1765432 16.746822 -0.97895694 -20.902246 5.6491885 -5.7044516 7.8201995 18.82029 7.102203 14.513256 -12.970057 -15.820767 2.2284606 -7.432754 -4.1233497 14.9324875 -4.552071 32.29327 11.190691 -9.081151 -4.338739 7.9025154 11.152993 11.751831 -4.368888 0.04024812 -0.25231445 12.683642 8.310549 -6.5770226 2.652731 -4.0662146 -0.06655463 -16.579746 -3.8655713 4.703769 -5.479322 -3.9662354 -2.4723105 0.6569935 -0.6122134 10.703973 2.0656927 2.8376558 5.242108 -5.4203835 3.500948 4.306748 -1.1896044 -0.7373904 -1.1883042 2.09117 -9.374181 6.2984905 12.52317 3.4178536 -0.7157427 -4.9584813 -1.4251988 4.164076 7.758639 -1.1483445 3.8682363 -5.9668093 -2.6283343 0.13878097 8.386775 -2.2028222 5.9097733 1.4710962 -9.406286 0.32690334 -10.953902 -5.8793693 3.5973954 -8.429774 -9.140349 1.3859662 -1.9001775 6.899833 -3.2868342 4.4338875 11.446904 5.3980684 -1.4452176 -7.1280856 -0.5368621 6.6010756 0.6459651 -10.411204 -7.249555 -2.747453 -8.474346 -6.394533 -1.0071435 8.768863 0.02903334 5.6992793 -6.5647335 -4.566524 -1.0498325 2.4440854 8.4501 -0.19213207 5.114883 1.3977966 7.057134 3.01619 -17.227638 -3.3544054 -3.653703 -7.919039 -8.114412 -3.902394 5.108784 -6.4351387 -3.0994701 4.0942526 3.0350049 6.657254 4.953744 4.994831 -3.2567601 0.09702596 11.014334 21.617437 9.202712 4.1133094 0.03620597 7.8275776 3.1029205 -8.4995 -11.19689 -5.072013 7.5202518 11.845996 -11.10243 -0.6610744 -4.390151 16.597282 4.780372 2.3445575 -3.368852 21.447794 -3.7795956 5.703328 -14.460722 0.20228806 -5.363796 7.1741543 7.632837	4',5,7-trihydroxy-3-methoxyflavone-7-O-rutinoside is a glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a rutionsyl residue at position 7. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a glycosyloxyflavone, a disaccharide derivative, a rutinoside, a dihydroxyflavone and a monomethoxyflavone. It derives from a kaempferol.
6603945	-0.9732805 0.07484113 -1.2086295 -1.9669092 -3.764073 -2.5157564 1.1714524 1.0824947 -2.081541 3.2883847 3.3887954 -2.2549999 1.4929631 -0.64079434 0.5593941 -1.8451176 3.2525945 -1.650731 -5.80566 2.448003 -2.980168 -3.287211 -1.1290053 -3.8748324 -2.7108796 -1.108408 2.5231867 3.7491696 -2.4094746 -4.04069 -1.0067338 -0.5002295 1.4248712 5.994457 1.5503902 3.6048248 0.2516044 1.7813606 1.0474216 3.5840106 -0.74127114 1.5376834 -0.53665805 -0.24704485 -2.9205542 -0.10947153 2.6928551 -0.7640386 -2.3842084 3.09481 3.5873034 0.6255052 1.987587 2.2812984 4.4314127 2.6736073 0.4491084 0.71504337 -0.1872125 -1.6242443 2.5214741 -2.9144046 2.9108467 3.9454882 -4.000428 2.0670376 3.4471955 1.239514 0.28687626 1.2507979 0.8513749 2.9700468 -5.220507 0.86043996 -1.349048 -0.9476757 -4.3637137 -1.0070392 1.7760425 2.5885549 -3.9649749 -1.1646543 -0.96817887 4.3383 2.0220397 -3.3715525 -0.50924397 1.5522503 3.3151398 0.7337833 -1.3571291 0.03842413 -0.10021488 4.6590023 -0.8453889 1.7830824 2.5125344 -0.535853 -0.40979522 0.48133868 1.623737 0.887869 -0.6810027 -1.3309412 -0.106949955 -1.592447 -3.5586247 0.93963367 -0.13767995 4.5240874 -3.8336987 -2.045211 -4.3810673 -0.85202247 -1.5508986 -0.95781755 0.36148372 2.1491373 0.61001146 3.1047845 -0.523644 -0.38712466 -0.026417702 -2.010089 0.6454692 -2.6771126 5.9342866 4.52693 -0.7486325 3.6592922 3.246786 0.25889373 -4.5892463 4.1732297 1.4737741 -1.3049363 -1.0106417 0.5570471 6.7668543 1.579501 -2.6616843 -1.536137 0.66343147 3.4601614 6.4607625 -6.5298486 -2.8595026 3.6521358 -3.2401505 0.24808365 -0.27801633 -1.8764757 -3.5400786 2.6874752 0.8083333 -0.5056098 1.5660973 1.5517238 3.8061132 -1.8107828 -4.124796 0.6027794 -2.751276 -2.020399 -0.6610433 -2.2459714 5.862181 4.4591165 -3.989783 -1.037888 0.83699054 3.4825273 1.6982286 1.2438414 0.45424646 -2.1905556 7.4479685 6.0034485 -3.6192691 -3.2690167 3.0052114 -1.7102988 -2.2631438 2.2366977 1.3403064 1.7676234 -3.0788374 0.8202904 1.4474757 1.1606529 4.03881 2.3728123 2.7351635 -2.698288 0.7120648 1.5074308 1.7949642 -0.5317942 1.7984673 -0.49603948 -2.7680037 -2.1290402 1.1303923 2.9867153 -2.4205 0.24376053 1.2446241 -0.054562673 2.5432355 1.0662352 0.9673947 1.6495038 0.7608686 0.4246657 3.233269 2.9804573 -3.3876534 0.6409828 2.2260876 2.1214476 0.752204 0.7522371 -2.1123834 1.3167787 -5.2380385 0.4099461 -0.413196 1.6221235 -1.7372578 1.8012698 0.9822224 2.8469255 -2.6493986 -0.7500217 0.7077303 2.0674825 -0.08369914 -0.09636148 -1.4216137 -1.4329169 2.2035778 0.95666933 0.7164998 -1.3703887 -0.20701379 -1.2569833 1.8653797 -0.9974604 -3.1556504 0.77786666 2.9307315 3.1421578 1.8261102 2.2825162 -2.3726723 -0.11161162 2.064795 -1.8963176 1.0322987 0.46262866 0.5714205 -1.495438 -2.7312012 -1.879377 -1.0563155 -0.23646225 2.2415566 1.7313408 4.080637 -1.3353156 -0.78427917 -1.050354 2.2844837 4.493536 3.3606358 -2.493807 -1.6432241 1.3423369 -0.35694396 -0.49927697 -4.733534 0.06296462 -1.4680763 1.0266258 4.066643 -1.4554071 -0.00033054315 0.66364515 2.9765973 2.0712044 6.4460306 -2.1083367 4.569626 -3.3830235 -0.79420626 -4.836378 -0.39080966 2.8497753 3.6268349 0.24606955	S-nitroso-N-acetyl-D-penicillamine is a nitroso compound that is N-acetyl-D-penicillamine in which the sulfanyl hydrogen is replaced by a nitroso group. It has a role as a nitric oxide donor and a vasodilator agent. It is a nitroso compound and a nitrosothio compound. It derives from a N-acetyl-D-penicillamine.
21158529	1.0696764 1.7869531 2.2198822 -3.1922815 -3.8133428 -5.7724442 -0.5660756 1.0364765 -1.4268521 2.6163805 4.0611935 -2.0996752 1.6353998 -1.9309574 -0.5058755 -2.7250173 1.6261437 -0.07091327 -3.2835064 2.3721151 -2.030395 -4.133033 -1.0300108 -5.0649366 -2.491759 0.5016882 2.3846612 5.1690936 -2.0575125 -3.9242187 -2.6293445 -3.5489042 0.44979724 2.7839997 2.9375856 2.6552222 -1.2173707 3.9382193 1.887148 5.8191185 -1.9374231 0.60107285 0.319206 -1.0267884 -1.5057278 0.9319393 0.00921005 -0.76998943 -1.9692291 0.5517925 5.512773 -0.32487896 1.8370893 3.7823353 2.5799448 0.9578279 0.84278256 -1.473367 -1.0816165 -1.0150653 0.5004249 -1.4296167 -1.3256423 2.1589055 -1.8939995 1.6047332 2.0730975 1.0110102 3.5834136 -1.1678725 2.7810261 3.2174807 -4.846439 -0.85569525 -3.165329 -2.6229217 -5.44157 1.0918689 0.37392208 2.3679743 -3.0664158 -4.492713 -2.4626546 1.4420239 3.2487812 -1.4948226 -3.665321 1.9221511 0.8836313 0.47082004 -0.5579854 1.6720802 1.2936969 3.594511 -1.8193672 0.73283964 2.618899 -2.3800054 -1.0663781 -1.1140169 2.8550286 -2.5002625 -2.5124147 -3.1902602 -3.2369742 -0.17777482 -1.2504203 -3.829268 0.88050956 3.7801757 -0.6587315 -0.81631166 -4.436794 -0.035820723 1.7526374 0.7009451 0.8379096 1.2128347 1.4863468 1.4941797 3.8363779 -2.3834288 -0.0764682 -2.2146173 1.3203791 -5.021693 4.911961 3.3439715 -0.108598955 1.9494256 2.592667 -1.2159201 -4.658666 4.076096 2.89843 1.8910011 0.30393916 -0.04532349 6.8174367 2.1039023 -0.56116647 -0.20867455 -2.0667405 3.1366098 4.8032417 -6.3679748 -0.8868214 2.8195224 0.6996422 0.79335773 -0.62268114 0.654707 -2.7933655 -0.59319884 1.0900421 1.1155832 3.2876115 1.7654835 4.6383085 -1.6804848 -7.0790424 1.8063505 0.39527395 -3.0403984 1.2635792 -4.274241 4.5893435 4.766758 -4.841374 1.7446885 0.6434423 3.416772 0.98879135 2.0255284 0.41336992 -0.83605087 4.184556 4.0637474 -0.053100873 -3.5791175 3.826602 -1.1881723 -3.938048 0.70860916 0.3718729 -1.1289856 -5.2905617 1.9249787 0.82633704 1.7583195 3.5320394 4.314016 2.8032122 -0.3356327 -2.6080632 0.6638576 5.2983985 0.7351655 0.58785164 -0.68519247 -4.83295 0.32841194 1.4086641 4.1681995 -1.1107289 -1.7916954 3.3756049 1.4057782 2.220192 2.9477553 -1.4567922 -0.19347978 0.91086435 -1.9879067 4.107849 -0.9359325 -3.5968122 -2.8024716 3.1575038 1.6785028 1.389362 3.7058337 -4.2291384 2.8447535 -5.357422 1.315321 0.8182188 2.6596842 -2.435343 -0.07248113 1.8211616 3.0892148 -3.4063616 -2.4232602 1.1958476 -0.052816212 2.2832186 -2.7276127 -3.1234608 -0.8486349 2.3822572 0.98375213 -1.7286901 -1.2526951 0.6858141 -2.1928647 0.4714895 1.7027494 -2.406333 0.041618913 3.6489093 0.9657599 -1.383211 -0.46840575 -0.26306647 0.21558213 2.9854994 -2.0581834 0.75245523 -2.8011048 0.69673216 -4.891586 0.21130958 -1.3454678 -0.29515892 1.3879071 0.4523879 0.94850177 2.3434336 -2.4253168 -1.6025038 0.54469097 5.3122745 5.280298 1.5299011 0.9725886 0.66237223 -1.197696 -1.4832432 -0.6339744 -4.5555058 1.8573389 -2.4027991 -1.5279828 1.2359874 -0.061867684 2.4544692 -1.1989181 1.0055088 -0.42463267 7.383097 0.60254747 2.1389992 -1.6400106 0.14326723 -3.2312815 0.45726433 0.04730966 4.338741 3.343629	(2E)-2-(methoxycarbonylmethyl)but-2-enedioate(2-) is dianion of (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid arising from deprotonation of both carboxylic acid functions. It is a conjugate base of a (2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid.
90657345	5.37191 11.969908 -2.3512354 -0.0913149 1.1334693 -13.003213 0.9379686 7.8203745 9.717303 3.4480581 5.806866 -6.507369 -3.0937977 14.225601 2.394363 -0.9233011 7.983711 -1.1089388 -22.497849 13.291627 -8.9093 -12.840029 -12.343549 -3.607232 -10.167721 -0.29056343 -0.79048014 11.926139 -1.5000075 -8.5853815 1.9582127 1.1315744 2.9027252 9.84779 15.440919 2.4798584 1.2634327 8.869435 -4.03804 -5.027244 -6.298731 7.2706504 0.8239207 -4.7173557 -6.3109565 -0.15432994 4.52905 0.118439235 2.308071 6.9113255 10.767283 -6.5944533 6.3535614 4.5055285 9.575112 -3.4499726 -2.4398618 0.23321953 -9.375168 -3.3044624 2.9304583 -2.30196 5.082458 11.134007 -5.4575806 0.21292919 1.6199235 5.402952 5.179723 -3.0584784 0.3286303 4.75467 -12.989116 4.4059567 0.8816993 -2.2764447 -13.883161 10.204897 5.3930845 5.939785 -7.413756 -6.695072 1.168657 5.455146 -1.7240618 -4.720638 10.696066 0.32685655 10.498521 -7.6332436 -2.8363843 1.0997546 2.1655455 2.7003593 -6.2118225 2.6198697 7.6572623 -1.9908022 4.47818 -2.4393957 5.372532 -1.3091304 -13.218825 -1.4370025 7.956564 0.6096948 0.5329364 -5.941357 -0.4399418 11.532037 -9.615433 -1.6024591 0.32743478 -0.3747214 12.685716 -6.1819477 0.0300498 0.05139874 8.701241 5.9885535 8.303025 1.7637284 -15.899119 -2.5382566 8.777146 -16.001652 17.830246 6.123042 -4.279607 11.733291 5.65784 2.877335 -16.976046 14.175615 19.7961 1.0174935 11.923471 1.729839 12.570772 15.785229 -0.35191783 -3.403757 -1.7031419 5.8954697 16.241781 -5.7037296 -4.6683936 18.846699 -13.33197 1.8382452 8.268921 3.980333 -18.217093 0.45842433 -1.7976396 2.565015 15.144451 10.229442 10.453493 -7.938649 -11.1001005 -0.76217246 -19.529581 -1.2044423 1.7962564 -8.177773 21.4491 8.294156 -10.921412 -4.8233085 5.7472057 6.7894063 9.138063 -4.24798 -2.655954 -3.9067798 12.585898 8.745899 3.8448303 4.612183 -4.5319343 2.440219 -4.1515756 0.5877255 6.079504 -3.866474 1.1403117 -3.7191765 1.1581353 -3.0044203 7.392541 6.415366 2.2266984 -1.6280547 -2.303533 5.4853244 1.1931331 -4.389561 -3.5907404 2.4886792 -2.0963454 -5.6646705 7.523454 11.040144 6.9217825 5.1179724 0.1432058 -3.1057491 3.5841436 9.379685 4.4367237 0.9306512 -4.9576283 2.5196068 -2.257594 6.0892835 1.3147583 3.6799774 1.8683681 -3.6244278 -3.7635982 -9.003072 -3.3291228 3.5782886 -5.3465114 -9.693232 -5.526379 -2.36065 2.007293 -2.000649 -0.84880155 4.7444334 1.1941427 1.7471061 -4.077193 -0.31226274 7.739906 -0.86293435 -4.7555866 -5.173594 0.39615646 -5.1382365 -3.7956011 -2.217068 5.430909 -1.7026743 1.9916956 -3.1179917 -1.8179432 -2.5108974 4.9866524 4.862265 2.3408551 3.038825 0.5113336 7.700701 0.8104178 -13.865973 -3.353186 1.3340615 -5.5376782 -1.4602259 -5.1222606 -0.7960791 -1.022051 -3.8550181 3.2425802 -0.2749572 3.9303656 0.31729463 2.345664 1.4421535 3.2571824 -6.253292 12.819492 3.2918756 1.1553204 -8.460484 0.9348191 2.1753576 -0.24986705 -8.371558 -4.361427 3.4487257 4.485901 -11.967237 -4.139774 -4.492064 8.346263 -0.39560625 0.3369081 -8.462788 14.980793 -6.016547 -0.28533638 -11.174779 -5.115562 0.5437156 1.314539 6.7129526	DTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-4-(methylammonio)-2,3,4,6-tetradeoxy-alpha-D-glucose(1-).
37182	2.6159062 6.839838 -0.5470637 -2.380029 0.9031258 -6.6093874 -5.3892536 3.6559818 0.6366972 2.3377783 7.4270754 -6.5703382 0.77324945 4.1312084 1.9138398 -1.1811777 -0.44733804 -0.8786285 -6.2644463 3.1142576 -4.8131366 -5.7012887 -0.57141197 -3.847521 -3.2390335 0.20412622 -1.1153313 3.7226343 -2.3991282 -3.6555548 -2.5234573 -2.072677 2.4644709 2.8194096 0.56925815 5.548962 -1.2690201 4.7706747 1.3180788 1.9511651 -2.566785 -2.0834382 -0.40149686 -1.7121289 0.12157978 2.2092886 5.9270606 -3.1070726 -2.0019333 0.44522917 5.668421 -2.296245 2.3049257 4.3696456 1.0169333 -1.5674745 0.84239 -2.1094272 -4.8725004 -0.010350853 1.934066 -0.40589774 0.12753554 -1.3200008 0.36413866 1.822625 3.1693802 4.710553 -1.0322436 0.9408226 2.1835938 -3.2055342 -0.06540281 0.37617946 -2.3013613 -4.1894813 -1.3371592 3.6999826 9.269538 1.3958385 0.19507572 -6.414028 -1.9669342 0.85356957 1.9384443 -3.483674 -1.4428992 1.158473 2.966092 1.2081016 -1.6889858 -1.0610428 -0.3305149 0.71261936 -1.7710357 2.0577586 4.2365823 -2.807413 -2.7453413 0.8368734 -1.288008 -1.1023624 -2.4839327 -0.62709236 -2.707851 -1.0203291 1.6022769 -4.7717443 4.9806814 -1.0107332 -6.8464885 -0.40639028 -1.016328 0.061085284 2.4267333 -1.6876538 -3.5747337 -1.3004724 1.3779722 4.4024053 4.809017 -1.3036344 -4.9032774 -6.959698 5.5451193 -2.6368918 5.118209 3.1609337 -1.9498166 1.124977 -1.0506482 -4.1894145 -4.4358263 1.9311383 1.5396479 2.9929721 1.2229488 -6.034092 4.815907 3.034513 2.6211143 -1.7145723 -2.250063 3.289091 7.195143 -2.0359094 -0.2998427 7.0230827 -1.859022 -0.34542328 4.101475 -2.2905302 -5.7190204 -3.0667531 0.67262983 1.3737068 3.9047687 1.1720462 -0.82172245 -0.7802044 -2.867073 0.13910596 -4.440997 -0.38611302 3.1829007 -2.774714 5.1495304 4.832193 -4.6564536 -4.960217 2.340853 1.5277629 4.8309436 -4.4765863 4.7476926 -1.1071268 8.092889 3.2960618 -1.8533146 2.005121 1.7966497 -0.37165642 -4.540797 -3.6055136 0.4070037 1.6813284 -5.500935 3.3268309 1.4815929 0.06265242 5.143321 3.1932836 -1.6214063 -1.855621 -8.398369 -1.0473332 0.7726463 -2.1747332 -1.5954521 -1.9556497 -4.181979 -5.0399437 3.3099332 2.4224746 -0.57912946 -0.29346126 1.6990678 -2.604349 4.0006757 4.473493 -3.4389796 5.8171897 -0.5402522 4.1441326 1.5870762 -2.4940388 0.4511844 1.4706495 -1.3737535 -1.6092138 0.9852107 -4.4850745 -4.478283 -2.1998875 -2.0152125 -2.4690666 10.359257 -6.646832 2.3643193 -6.1321764 1.0497587 8.4563875 1.9774103 -0.36634362 1.2629668 1.1898997 -3.1144795 1.8207589 3.8327434 1.0716499 3.0095098 -4.5744953 -3.3833706 1.7965802 0.97668743 -1.5929849 6.019299 0.9398556 -3.5046992 2.7607973 -0.4982251 5.7824917 6.1272607 -2.789289 -5.641148 -2.4813535 4.0977607 -4.9393525 1.4598116 -7.4742713 3.0027688 -2.9544902 0.15668407 3.370016 -3.6089504 -0.6596708 -0.18026736 2.54754 1.9960574 4.116771 2.1942508 1.7597051 5.672332 6.631764 8.159679 -3.9508886 6.570635 1.289171 2.6248343 -0.9972041 -5.817653 -3.8738637 -3.4882636 2.7358537 4.406208 -2.7863028 1.8069957 -0.14330816 1.0018722 -1.6538172 6.0290217 2.565105 2.644326 -4.175747 5.3349266 -1.1634197 -0.07276273 -0.06649062 0.7607548 1.2354589	2-amino-4,6-dinitrotoluene is an amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group. It has a role as an explosive and a fungal xenobiotic metabolite.
132282454	7.5550103 23.3295 5.649305 -9.546595 7.41882 -31.006319 -4.3897705 16.927076 7.1332326 15.941588 17.458853 -16.69984 -2.748753 11.125089 7.168255 -8.10496 10.153944 0.27619386 -44.690193 17.825283 -22.807873 -24.225555 -21.945976 -23.339315 -21.358501 11.059731 5.109693 25.38499 -9.131781 -16.933466 1.2300148 -1.5289825 3.9733143 20.349731 29.440933 10.439652 0.7739347 27.582386 -1.5867796 4.4055405 -16.400408 -2.087924 -5.06078 -8.01762 -22.600346 -0.54638815 6.1035614 2.062059 -2.3455305 17.855345 24.718857 -1.1232179 17.027798 11.604421 23.625566 -7.83504 1.0032148 2.8041885 -8.042802 -14.466332 4.148489 -17.081299 11.10804 24.845078 -3.8105462 -1.8292412 6.045104 3.110743 7.428067 -1.6823817 0.9851858 8.209399 -26.415598 14.017884 -1.0033494 1.6106249 -24.21634 16.669876 6.7645097 8.980245 -15.982924 -11.831548 -0.60028714 13.29146 4.610204 -4.605071 14.613836 6.7352586 24.361464 -15.219637 -3.8319542 0.89573765 11.064329 3.1705058 -7.3519936 -3.2977831 16.523966 -3.588722 8.55358 4.998368 15.654466 10.220959 -17.05821 -2.8561645 -0.23513614 2.8154283 1.227077 -0.7605602 8.9602585 27.923473 -22.582966 -0.45063502 -13.906796 -4.2135644 19.631823 -6.9765425 -6.016385 5.947089 19.103924 19.679354 24.939943 1.1242161 -30.102196 -1.921868 15.474491 -36.048916 36.341885 21.19426 -9.408078 25.865772 17.142056 -2.618079 -24.515585 25.967552 35.940857 0.40622807 12.395403 1.0652807 35.68651 21.675285 -6.415933 -4.348913 5.2861466 19.366693 36.774475 -30.947971 -12.915493 37.013832 -31.864052 4.6495132 19.902111 1.9257939 -28.04565 5.8546515 -10.98912 9.4110155 26.71999 27.988068 35.73533 -15.035026 -24.28696 2.6116965 -27.013807 -12.419302 13.05522 -10.364056 39.70091 20.021873 -20.750187 0.43324906 11.017823 19.160982 12.789658 -6.659192 -0.69490355 -6.8170295 34.05567 14.365603 -8.513486 -8.741597 -0.68179935 -1.7350972 -12.554424 -1.2450899 18.995386 2.9300332 -2.5432382 -7.457372 5.102739 1.8100526 18.801388 19.027573 3.571489 -4.6651864 -3.5612729 11.769705 4.370168 -0.7455032 1.4934454 0.68624735 -10.181604 -9.991045 16.25612 21.113234 5.638786 -1.2804149 1.6213435 -4.7450194 10.976454 14.407882 3.2896981 3.5876548 0.16203032 -3.1295912 0.36615968 14.284275 -7.8140936 7.1143727 15.894305 -4.855779 -5.5291867 -5.827463 -10.902575 12.609781 -25.502863 -11.21794 -11.956583 2.1837828 1.0510334 2.1972816 0.38763964 13.884778 -7.7635765 -6.462327 -2.6299593 1.9869803 26.177126 -4.0822535 -9.905619 -8.100145 3.7616713 -2.2873492 -0.86931694 -6.2848325 15.583433 1.19659 2.4891284 -11.481782 -5.7374196 1.4749471 18.285862 8.266923 3.4193494 3.9305923 -0.053802066 8.940528 8.539645 -29.044075 -10.405701 -3.5996878 -6.3289785 -12.879882 -5.6391497 -4.723992 9.013015 -5.5916953 12.351542 0.26376885 14.662499 -8.152175 -3.2683344 4.086882 13.530609 -2.5556097 25.581892 15.28454 -5.5809174 -17.263947 4.506051 1.5155767 -1.0378613 -7.801758 -8.689873 -0.13044684 16.968023 -11.47749 -1.9431052 -8.5787525 15.863444 -1.0295494 16.35861 -6.230988 22.590637 -5.9679074 5.0438876 -24.078571 0.11409471 6.931183 9.846012 10.85128	Oscr#23-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#23. It derives from an oscr#23. It is a conjugate acid of an oscr#23-CoA(4-).
91828219	-12.330876 32.254665 19.028002 -2.9042559 3.7139654 -89.54823 10.534313 -1.4245529 54.4061 19.836227 -1.6222823 -22.344624 -43.00472 28.218962 23.860088 -14.503376 23.685312 -39.62939 -106.85345 51.59547 -25.876839 -66.65201 -51.08687 -23.041851 -40.71955 9.821547 12.371999 27.90903 6.7179933 -26.838688 10.859304 -8.736666 13.7962675 39.627 76.10699 -0.09562585 -23.37776 46.961517 11.384322 0.2802983 -49.517754 18.692066 -9.099788 5.3224897 -13.718244 0.34174696 -4.6733484 32.935474 -5.096235 95.03279 32.794514 -14.532243 45.74906 8.070481 69.511086 0.048227116 -17.531862 44.027905 -17.67381 -10.791092 19.8174 -33.146374 4.236747 24.901716 -27.96245 -0.508167 20.330122 17.546041 -2.9669921 -34.013805 3.1274087 21.134361 -46.043854 20.245638 -0.13185468 -29.878492 -77.59612 50.981064 -4.473513 10.883911 -42.37997 -32.60367 -24.671246 12.996773 25.823526 -10.275568 41.157883 13.187529 36.608982 -15.736662 -5.4020457 -0.6393756 -1.7772143 16.205898 -8.56135 -23.717617 39.157 13.140234 0.18511389 -16.4288 44.060635 -3.0508149 -62.498856 -2.629655 39.90051 19.01485 -5.388975 5.5498285 8.266178 23.45271 -32.935307 28.795622 17.6258 -9.141881 66.23218 -42.856056 -20.402365 23.622868 46.71617 36.997246 42.937366 16.017141 -52.558125 -16.230886 30.859844 -89.31863 73.63988 36.29879 -55.240932 36.726547 0.20866553 19.038889 -56.083466 75.88571 95.70853 21.007566 23.397606 -15.7350235 70.41171 61.895027 -38.28359 -0.860794 17.15846 20.695162 100.79357 -35.91438 -34.6607 74.35058 -57.346928 10.516945 40.127953 19.534086 -43.11739 17.868307 0.11066313 27.004917 83.05128 46.936275 90.13755 -18.831152 -83.993904 3.5258598 -40.5444 -2.4924738 27.68228 -12.2663555 126.65941 34.73064 -50.180428 0.027882472 35.827553 49.99603 38.175972 -11.758233 -14.851736 2.1294947 60.280758 57.806007 -14.406324 -9.997143 -48.35623 11.335538 -43.988632 1.4859015 5.538917 -16.30473 13.808924 -37.21889 16.29344 -4.3677645 29.86333 23.902332 11.004895 30.97617 3.4839077 33.765137 7.846562 4.23161 9.757005 11.447885 3.6207998 -7.6677694 24.877663 61.569134 24.515532 -5.266938 -10.940503 2.9666057 -3.0781453 37.138657 8.852692 -12.84267 -34.79169 -18.858364 -23.647305 38.41722 -10.874501 0.36278793 22.739813 -27.40481 -10.746087 -3.2298968 -3.3737564 43.30219 -18.971384 -43.239307 -44.262775 15.142961 20.553978 23.663046 -0.32903284 11.70241 12.26469 5.9621496 -10.091159 7.1972528 49.74904 -4.205638 -63.788578 -28.031576 -13.5858555 -5.672981 -0.7892012 -12.466818 37.90658 11.160183 7.2218347 -32.879936 -12.25832 -8.418085 15.359844 15.041025 -28.741005 24.621895 29.240744 37.928986 0.0007675141 -67.09139 -29.561174 16.4263 -31.744055 -30.669785 12.359135 -6.642852 9.989415 -20.07271 31.799944 26.485552 45.995857 -10.800255 5.0301366 3.34882 6.350348 4.560721 69.932655 63.89063 -7.596547 -31.36164 34.007927 29.917381 2.538766 -13.145498 10.115156 1.4173045 45.424206 -41.082577 -26.292347 -17.717993 55.2027 14.923864 23.807072 -26.828978 78.63758 -6.7444553 21.734743 -67.528694 -12.168827 -16.958712 38.515495 17.716448	Alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
33528	1.2508892 3.1609502 -1.3684514 -2.2440157 0.26335293 -0.78425664 -1.8186207 3.2750876 -3.3453841 2.2620482 3.1816227 -4.7750473 1.1911937 1.4106939 -0.44799238 -2.5932856 0.40950894 2.2783468 -4.40338 0.944366 -3.1119666 -1.0214423 -0.513958 -5.43504 -1.2028149 1.9025695 -0.77821827 3.839795 -2.620622 -3.9371586 -0.47532704 -1.4290363 0.4776423 3.4470758 2.2481613 2.315953 -0.6156477 4.1139894 -0.97148037 2.183745 -1.2759606 -2.6453805 1.8299346 -0.99871945 -4.6262326 0.20530531 1.830651 -0.9802686 0.15188096 0.30803376 3.616615 1.6401669 2.5972912 2.4158654 -0.38640168 -2.443134 0.16620037 -3.634236 -0.9673991 -1.8195677 -0.76833844 -3.472948 0.6299159 5.741691 1.1772285 1.383122 -1.0171064 -0.70299286 0.47986984 0.14264512 -0.43771547 -0.17756647 -1.8120878 1.6400272 -1.2674867 -0.73572946 -0.8923346 3.6955936 2.3709142 1.9279141 -1.9031463 -1.8104802 1.5015755 3.7440345 -0.116593115 -0.15666685 2.20776 0.5292532 7.0016255 -3.5674272 -0.24217367 0.90055054 1.4784628 -0.1570029 -0.53441525 0.88540876 0.89814 -0.69601774 1.4436456 3.137966 0.70351315 0.03224975 -2.855296 0.10364479 -1.8672184 2.299208 1.7140138 -0.7028671 0.21806692 4.8628216 -2.1400557 1.2225909 -4.131899 -1.8300674 1.1442828 -0.47950146 0.614785 1.5678366 2.2926717 4.498018 3.431262 0.091104805 -3.877971 0.17238039 2.2891731 -6.2999625 3.982477 4.687126 2.0141346 3.3800085 5.8882236 -3.0861714 -4.078661 2.5051043 4.3027625 -0.872189 2.1944404 0.6052171 3.9566245 1.3796526 -2.8252628 1.8402469 0.4654639 2.2440996 6.446559 -5.4634223 -3.3705206 5.6395483 -3.9813902 0.98929167 3.530219 -1.4172194 -3.9193878 1.3128458 -3.0080848 0.54019153 2.5799906 3.9867504 4.673568 -2.390934 -2.6128306 0.1976756 -5.723832 -2.4529746 2.952261 -1.8224692 5.4051566 4.340743 -2.517809 1.7094789 1.3927314 2.4989014 1.635533 0.8177902 0.28230447 -1.4335834 5.0424676 1.8126421 -5.547621 -3.898866 2.3246722 0.74099314 -2.431829 -0.29879895 3.3491366 1.6575904 -2.2444048 1.8606145 0.66021824 2.2843974 3.820534 4.0302277 -0.51877445 -0.566514 -0.66261584 -0.111466825 0.6477674 1.9256208 1.3137748 0.91846853 -0.65774214 -3.522317 1.5268251 1.6806989 1.2048122 -1.3780537 0.41403428 -1.8283275 1.0981365 1.1891373 -0.90392363 1.3534005 3.6412168 -1.5371176 1.8560603 0.5044859 -3.2598007 0.4248664 1.3975359 -1.4146795 0.51188225 -1.3535951 -2.8198326 -0.24293123 -8.315087 0.7119864 -0.6800804 -1.5341309 -2.228331 1.0368044 0.92997783 2.5907753 -0.6572354 -1.7971178 -0.5364166 0.32405338 2.6654806 1.0243598 -0.492182 0.5210034 -0.041394874 -4.8010964 -0.510345 -0.2165131 0.48782954 0.75928473 3.349085 -0.6298453 -3.6678634 2.7757936 3.539169 1.3769066 1.6065965 0.43788657 -0.83716655 -0.5463985 2.7014153 -3.1122828 -2.6692348 -3.8140345 0.28122437 -1.8249406 -3.0027626 -0.3711287 0.96326727 -0.7385666 -0.46473384 -2.3809078 3.4506667 0.6148938 -1.5310981 -2.0051053 0.5445401 2.415243 2.444495 1.3267639 -0.78249407 -0.16842991 1.8895609 -2.4294927 -3.6328723 -2.1401734 -2.8025186 0.4686665 3.948678 0.7882273 1.189048 -0.06324569 1.9525974 2.394954 2.8555076 1.0238634 4.168095 -1.2134616 2.3737638 -4.1686306 2.050833 0.6833941 1.1687188 1.9053143	Octhilinone is a member of the class of 1,2-thiazole that is 1,2-thiazol-3-one substituted on the nitrogen (position 2) by an octyl group. A fungicide and antibacterial agent, it is used for treatment of canker and other fungal and bacterial diseases in fruit trees. It is no longer approved for use within the European Union. It has a role as an environmental contaminant, a xenobiotic, an antifungal agrochemical and an antibacterial agent.
179522	-4.077106 6.628273 -3.5531373 -2.0800571 -4.624033 -11.507488 -8.615728 -2.301551 3.030356 1.0414902 17.379395 -15.174204 -0.9410856 25.873144 11.330667 -1.2318712 15.68778 1.5126154 -24.896254 9.934086 -0.82409155 -13.749892 1.3162183 -4.5928645 -1.5177137 -1.9385757 -3.0892367 19.77063 -2.8253675 -4.858534 3.1706953 -3.2754164 7.8341923 10.682594 4.3362355 7.1439605 -1.4501758 6.3906393 1.4719917 -6.57134 -0.5074407 5.654528 -1.2289693 -17.995085 7.479241 -8.617685 12.191547 -11.384291 5.8122263 7.5453677 10.072188 -5.7078595 7.0602317 8.60404 -1.7714988 11.075585 -11.356487 -4.165145 -7.5018907 -5.6565003 -2.2178102 -4.1371574 -9.102266 11.147932 -2.238189 -8.21949 6.0233507 8.575974 -2.4213052 7.9796224 2.8880842 -3.817412 -3.6519468 1.2945929 -0.6516846 -5.6537676 -11.536081 22.441555 15.862339 17.605 -1.545897 -8.412246 -2.7084649 3.5304499 2.5919712 -4.7774835 -5.020738 -10.926721 20.069733 -7.0355053 -2.980534 -6.474915 -2.0081942 -0.946378 2.9532084 8.781537 4.326975 4.5527472 -5.07033 -0.17203586 1.4801903 -20.212734 -14.961643 -3.5252364 8.33832 6.3608394 -0.33603424 -13.597425 2.5677547 2.2413495 -8.679264 -1.2689073 -4.653213 -2.4040997 15.633223 -4.9354525 0.20056546 -6.160279 5.759943 11.543066 8.732299 1.7512352 -7.346624 -1.3153536 15.713399 -16.212606 12.969906 6.1803484 -10.838733 8.09305 3.1943622 2.192217 -17.683153 1.606837 22.343578 12.140258 -0.13945697 -0.8340842 8.110952 19.175335 -8.86636 -4.851037 -8.010142 6.7038994 12.143192 -11.839287 -8.339863 -0.26285326 -10.428633 0.27251822 10.225984 -3.708143 -28.87763 6.709024 -4.9738894 6.297991 11.05279 0.9122888 0.06322035 -14.061311 -7.9303155 3.6106782 -3.3829343 -6.23414 12.654188 -6.9491982 19.386257 12.004795 -8.219029 -10.592785 0.15313481 7.1224766 8.434079 -6.1826234 1.0611972 -3.266187 5.092152 4.3850493 -5.950426 6.6419034 3.5579712 -1.4359237 -15.902036 -7.30572 7.042014 -6.3158226 -15.754352 10.035201 1.6844907 3.4856453 4.3955274 -0.7090697 3.106928 -2.1554914 -6.6333957 -2.2174397 9.400081 -8.060654 -0.58930767 -0.7974015 6.4054213 -9.365606 5.17463 7.851862 1.3688959 1.7005335 -0.9675684 -2.7962637 8.493591 5.01133 -3.727707 10.439115 -2.5036454 -7.038153 8.605503 0.40160403 0.8363033 8.99646 -1.4114852 0.5313925 7.5112395 -14.771542 -6.9267244 -1.5360901 -8.171147 -7.6271057 11.831214 -5.864619 4.974171 -6.8528404 9.326996 15.521881 3.4430385 -6.026977 -3.9388864 1.3738617 -3.9490905 -0.9635296 -1.1654223 -10.147163 -0.73545754 -9.084131 -11.055933 -0.6611903 0.93523496 -4.541703 5.21094 1.6376961 -3.8815563 -2.6034982 1.338928 8.535874 8.371591 0.914141 -6.3984537 -1.0588479 5.087869 -8.754315 5.373208 -8.6587715 -4.988503 -12.696697 -9.652714 8.441382 -10.384783 0.9532703 -0.24173045 1.0324665 2.0063818 4.8535028 9.278762 -8.359947 0.8661139 21.385054 16.595703 -2.6919684 8.698797 11.521225 3.6759253 -5.8423758 -24.912352 -12.566225 -15.462172 13.356053 11.685351 -10.958677 3.2250285 0.7599807 16.3862 1.8424855 2.4046557 0.43433034 19.784687 -2.7570713 1.6802791 -11.186828 2.8167129 -3.8863297 6.6007395 13.614195	Aurasperone B is a dimeric naphthopyran with formula C32H30O12, isolated from several Aspergillus species. It has a role as an Aspergillus metabolite and a marine metabolite. It is a biaryl, a polyphenol, an aromatic ether, a cyclic hemiketal, an aromatic ketone, a cyclic ketone and a naphtho-gamma-pyrone.
12922960	1.555242 11.234551 -2.1877525 -2.4273145 5.214927 -12.082029 -10.056886 7.7622643 4.9279776 6.18321 7.14435 -10.793953 -4.975521 11.083953 3.5712442 -4.1862273 1.6034245 0.029509291 -18.976774 4.9984255 -8.766101 -7.2582545 -16.976194 -7.0794277 -8.044886 5.6901116 -2.1036723 6.9862638 1.8948174 -7.7316422 5.8795915 -1.909979 4.5250525 7.3364644 13.432111 -0.0302741 -0.023671895 9.827396 2.0092342 -4.7765064 -7.7711134 -2.7088597 -0.70481294 1.0011339 -9.377509 -1.8742418 3.7202108 1.3178779 -2.3280194 8.340955 9.356934 -3.2834003 7.8438454 7.2725916 7.4451146 -3.939996 -0.36208254 -0.2779246 -5.039941 -4.223722 1.9245286 -6.9499874 3.790549 8.343579 -3.3247962 -2.130773 3.1174204 4.286506 -0.08686834 -1.3626738 0.43862274 -1.5308467 -5.6560802 1.9213258 -0.86503613 2.8945563 -6.6974907 6.6906443 4.5777936 3.0233006 -6.468736 -5.949356 3.1242657 8.334739 -1.9784116 -1.1294606 7.7060866 0.3704446 8.321817 -7.338777 -0.5944812 -1.3374102 2.8361843 -2.9390771 -5.6548877 -2.9930634 3.3964784 -2.9209225 0.54324746 1.2570922 3.943817 2.9593549 -10.929372 -0.15708522 6.4437823 2.333905 5.0452666 2.6561458 2.3277376 7.616584 -6.4950414 2.1670465 -1.9803094 -3.6667259 12.801715 -6.209122 -2.2312255 2.535435 13.926819 10.9175625 10.6972 0.9858758 -15.254665 -1.5432147 9.295513 -13.07025 16.418818 6.938574 -3.56464 8.459873 2.7218404 1.3719383 -9.291997 9.491566 17.852123 0.8738889 5.685266 -1.5171065 14.072791 10.552363 3.1963508 -3.855186 7.912618 10.094618 9.881208 -5.27121 -5.92569 16.150084 -16.76033 -1.4936931 8.591795 1.0903677 -11.1162405 1.3971395 -2.185427 0.5598734 12.587155 8.742707 9.953737 -5.2295423 -7.8191147 -1.7569184 -12.0048 -4.5619755 6.4477305 -7.077625 17.972425 6.808243 -5.763477 -1.7398193 1.6204848 -1.020054 8.043909 -6.99686 1.1214073 -1.6515367 7.442066 0.92667156 -2.405492 0.41167706 -2.9384556 0.1319323 -2.5774422 -2.8323517 8.46847 0.7349014 1.4554106 -4.5562396 3.5147133 -2.5156462 11.235047 0.5976911 -4.8680453 0.35962957 -5.4238324 3.473761 -3.4118352 -1.7593563 4.6494584 -1.0968318 1.1277887 -3.3076835 4.1389656 10.373302 4.11693 -1.3206866 2.7116303 -5.3516736 5.049469 3.6947455 1.2222219 2.2126648 1.206198 0.764453 -0.8153088 7.800503 1.4298302 3.7539985 1.6950222 -4.85129 0.54441893 -13.073366 -5.926963 3.0170999 -8.206918 -5.2322974 -3.250523 -6.483238 1.1545346 -1.2257102 -3.8795006 2.3536758 -0.528785 2.6263096 0.4557813 2.0638158 8.120708 2.3266854 -2.2227511 -1.6512525 1.7606103 -9.94187 -7.3554797 -0.33094603 5.740764 -0.04597412 5.7976437 -4.5084386 -5.081497 -2.7123914 11.2865 3.7005346 5.4546633 4.536763 1.3376259 4.4555326 3.538351 -14.775801 -7.398725 -5.0825076 -4.0797753 -4.3659706 -1.5311556 2.8210807 -0.72329175 -3.8626914 1.9552996 0.7860704 6.602607 1.3690293 -1.1266079 2.0339022 5.629909 1.7857888 15.249122 3.5077028 4.691633 -2.1726942 -0.77715576 3.1560805 -0.84480196 -6.492956 -0.6067207 0.721935 7.595095 -6.997389 -6.5646157 -6.295141 4.763144 -1.9515675 6.399494 -0.021934591 10.587628 -3.8758597 3.7194815 -9.686108 2.034205 -1.3661414 1.7345275 2.438756	N(6)-(6-aminohexyl)-cAMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is carrying a 6-aminohexyl substituent. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a primary amino compound and a secondary amino compound. It derives from a 3',5'-cyclic AMP.
660	0.57409745 3.5948155 -2.023568 -0.4906836 -0.3996545 -3.4575293 -3.3856554 0.84414774 -1.3619835 0.5284325 2.4111335 -2.0157046 0.20564926 5.083988 1.7797959 -0.69197017 2.204066 1.4113911 -3.3407333 2.404496 -2.598661 -1.4189918 -1.6107943 -1.2693318 0.09597951 0.32925364 -1.8937702 4.94412 0.28021687 -2.095709 0.0073304176 -1.4777236 2.4593053 1.8150296 1.3488474 1.5457863 1.4531087 0.82723016 -0.85138285 -0.6774219 -2.4833646 1.2266316 3.0815618 -2.1584165 -0.40597832 -2.5357943 3.5024807 -2.0589094 -0.7036057 0.7321567 2.5431528 -0.2196758 1.5956904 1.288313 -1.1270472 1.03947 -2.332163 -1.7887075 -1.5355372 0.46126896 -0.028272487 0.13970977 -1.6448543 0.67509294 0.28842372 0.7979253 0.03448856 0.8059983 -0.94204295 0.84748304 0.19901025 0.71862924 1.0760126 -0.7280892 1.4279901 -1.911721 -1.9439864 4.466398 3.6438017 3.042571 0.9404093 -2.1263423 0.98534876 1.272109 -0.40371752 -1.9043381 0.7678424 -3.3828864 5.895963 -2.5704224 0.36638355 -3.125796 -1.3872108 0.024777517 -0.57572305 1.8668634 -1.2697796 0.23307487 -2.9310808 -0.6322766 -1.1989554 -4.2139835 -3.11471 -1.2029444 2.5737946 1.0694528 -0.8423925 -2.7477248 0.6008643 1.113251 -1.5176207 -1.7229855 -0.76358163 -1.0071799 4.07475 -1.9832455 1.3388216 -0.29717812 1.8246703 3.3677843 0.5950906 0.59815675 -2.4879603 -0.44678605 5.373409 -4.56073 3.0478542 2.6366482 -0.39772403 2.1453342 2.2944953 0.84377974 -4.6770716 0.51535034 4.4101057 2.8295765 0.35492852 -1.0412335 0.052559584 3.1988072 -0.61052907 -0.33226097 0.14305052 3.1100206 2.641896 -1.5544834 -1.5846655 1.0498476 -2.7130928 -0.18567395 2.8226562 -3.0475066 -6.393158 0.92536545 -1.2921134 -0.95197225 2.2127695 -1.1923795 -0.22172435 -3.7306423 -0.5379039 0.39114153 -2.7656715 -2.5370731 1.1291883 -1.2604754 4.3126464 1.8190889 -1.0128967 -2.5051641 -1.3663701 0.1183963 2.529094 -0.71335775 0.19255398 -1.5762726 0.38887477 0.49814072 -2.056434 1.8558201 2.414069 0.29219836 -3.8248396 -1.0727124 1.7241753 -0.05735798 -2.9082406 1.404135 -0.9360523 0.3582524 3.0998342 -0.77728915 0.94874126 -1.0285096 -2.9203339 -0.8099881 3.3257747 -0.64188755 -0.74981344 0.19201356 1.3979337 -4.7550244 1.8225837 2.2973583 1.7537802 0.9960657 0.3579604 -1.9448868 1.8782727 1.0433301 0.15332693 2.3856108 1.2635397 -0.49878824 2.537099 0.68627137 -0.04993304 0.14240351 -1.561779 -0.7759903 3.0001776 -4.3279686 -2.825634 -1.3132 -2.7734356 -1.5713873 2.5410316 -2.2602737 0.26475763 -1.5810016 1.8300238 2.1526685 3.637534 -0.31650198 -0.8055191 -0.12894495 -0.8882761 0.8973764 -0.35702533 -2.0423934 -1.2437446 -4.671906 -4.212617 0.76292247 -1.1362985 -1.4050534 2.5055258 0.5791662 -2.2649317 -0.40871 1.2546833 4.244856 2.3602242 0.09560682 -1.923339 0.5457224 3.0949318 -1.8701578 -0.31645003 -3.5111792 -1.8461115 -1.018987 -2.65296 1.1261342 -5.1413198 -2.1188269 -1.233902 0.13682012 0.9872365 2.5768795 1.104408 -1.4967272 0.62173647 5.0899844 3.9279242 -2.39075 1.6830564 2.0058205 -1.6289582 -1.9094124 -5.8865023 -3.814172 -2.646996 3.9932802 1.8127424 -3.030837 -0.014928967 -0.48402998 3.8397064 0.9490511 -0.13509054 0.5134302 3.7161562 -0.92117435 1.0511074 -3.1992342 1.4624537 -1.1709623 0.027411977 3.2410336	3,4-dihydrocoumarin is a chromanone that is the 3,4-dihydro derivative of coumarin. It has a role as a plant metabolite. It derives from a coumarin.
71627213	7.7635326 14.53093 5.3610983 -12.722158 -0.030323029 -11.623011 -8.988659 8.509764 -11.935453 10.79541 18.99121 -12.18132 5.396202 -2.0419822 -0.39253747 -8.75548 3.6651623 12.754547 -20.113037 1.6462975 -7.5999446 -4.759957 0.08172509 -19.756733 -9.467602 11.490603 1.1833079 19.171926 -11.295511 -11.813413 0.3638801 -10.508596 -5.460891 9.637867 20.417727 12.056871 -4.661198 22.799414 -2.3741202 11.24999 -2.762565 -15.701883 -3.5899427 -7.187199 -18.453056 3.424903 -1.2132846 5.205712 -4.9465666 8.925587 18.16027 7.8710647 13.587898 10.90691 9.623518 -13.402913 -0.307884 -1.8096646 -2.3810778 -7.602296 -0.78889674 -19.256065 0.06464768 23.54712 9.4114065 2.685965 2.754423 -2.4991841 11.416673 -9.916908 3.0489287 -1.4452356 -10.573468 7.944332 -3.8687544 3.598557 -7.21642 13.877424 6.15686 4.3601832 -9.9767275 -2.0492442 1.4890982 14.298981 3.5919871 -0.19471274 5.2316327 5.4885125 22.932158 -14.318744 4.4962883 8.864336 14.069145 -4.458676 -3.6471725 -1.3766099 5.7718987 -0.2534929 9.799274 10.541249 11.054968 6.563799 -10.514249 -2.139771 -18.701958 8.155635 2.010711 -0.99566776 8.777007 17.293728 -9.860639 4.902704 -18.570105 -5.066364 2.3798218 4.096627 -9.765342 8.109045 13.112517 15.850479 25.88624 2.6921387 -6.711402 0.027435835 13.624851 -33.681507 18.013872 25.304426 -1.3767209 18.273926 20.763527 -13.316546 -9.240725 8.410924 16.672796 -5.354966 9.75302 3.6748128 24.717045 5.16593 -9.0484915 0.546065 1.3256406 9.057141 20.400259 -30.154945 -6.6333904 22.0983 -16.716618 0.52939534 3.7122912 -0.29879916 -17.779995 2.8812656 -6.851788 6.414561 7.8292093 20.53209 29.368887 -4.645772 -21.30914 8.299871 -9.151515 -12.817333 16.206888 0.12014086 9.650473 18.538074 -11.964903 13.075401 7.749865 16.570044 -1.6436086 3.7495005 -3.6490169 -0.37957805 26.099482 8.435557 -15.325431 -17.69774 1.185306 4.910324 -9.151552 0.7636054 12.516344 6.3288755 -4.6256433 0.184316 9.845763 14.703469 3.1382647 25.559713 -0.8044305 -1.9958054 0.338296 4.665126 8.582365 10.592153 7.5306053 4.41102 -10.987831 -0.14090472 7.4218926 6.001167 6.173314 -10.394905 2.0478952 -2.5519564 4.3903275 1.7155151 -9.282372 0.55601084 10.992791 -17.587751 1.8381722 -4.0903196 -5.0595303 -7.0380173 18.64524 -5.7497034 -7.88494 14.070195 -12.254898 9.506959 -33.407963 5.2092166 -11.835148 -0.84419125 -11.569789 10.851792 5.6924815 5.987208 -6.708232 -11.189956 4.54735 1.2150264 23.752434 -4.338435 -11.541256 -5.067726 -2.116175 -3.3405445 5.4317946 -6.6385984 4.9334874 7.3844385 0.4744754 -1.1636373 -5.909092 19.06514 13.967275 -0.47703087 -2.0600057 1.4377898 6.080075 -6.8767185 14.531982 -12.183458 -13.811171 -8.957368 6.8989215 -9.870373 -2.7927012 -8.76781 10.371438 0.11585005 4.2943025 -9.403189 15.25194 -7.1183558 -9.72517 -4.569776 4.0061665 3.0648398 2.0674942 25.319935 -4.5139804 -7.31357 14.843127 -7.0261083 -8.865701 2.8808348 -8.625197 -1.0570747 16.071024 10.638128 4.0596547 -8.83666 12.068279 11.800151 14.5722885 4.9515276 11.352843 -2.6822531 9.544614 -8.102052 6.2594013 1.9027307 5.2863803 8.474323	1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate.
1697	-3.9810987 8.588073 -5.0369415 -3.518467 1.5573062 -6.66959 -8.01614 3.6175957 -5.1652336 0.5665546 4.2453103 -4.188151 2.180491 6.890776 5.079443 -3.3083317 3.632356 2.9011018 -8.417396 4.1522655 -6.0519266 -2.0804422 1.2785094 -6.671616 0.6931672 -1.6959107 -0.7525174 5.485291 -2.373619 -6.844813 -3.045602 -0.8480916 3.6678023 3.7547617 -0.5260126 7.780778 2.5298793 2.6197393 -0.61437905 0.044513848 -2.6566348 2.7679472 2.5353858 -5.5391855 -2.1147177 -3.6762311 9.089299 -4.299419 -1.9750075 3.1304686 10.098371 0.57297987 5.0288644 4.4282613 -4.3427105 -2.2373083 -2.3336172 -5.0825057 -7.030243 0.49537474 1.2684019 2.8751929 -0.9855574 0.061680287 -3.0102475 4.7634716 -0.2761594 2.5914884 -3.5496063 2.6704674 1.7637639 4.2036266 -3.3319552 0.4358036 -2.713571 -1.2161936 -4.490758 7.025394 8.7797985 11.155237 3.1668024 -4.677487 2.257167 3.3108358 -3.2347267 -2.4527197 1.4926254 -4.5686345 8.956804 -2.9169588 -2.643328 -8.0917 -1.7726898 2.6259036 1.3589094 2.3575141 0.42825258 -1.3555334 -8.963321 1.148247 -5.6891193 -5.0016327 -6.993526 -2.6178796 5.202028 -0.20988809 0.90242606 -7.2037287 1.3761153 2.724471 -5.6295958 -6.3985257 -5.2949038 -2.4804761 6.6740966 -5.058692 4.135276 1.8414227 0.950436 8.367742 3.0796857 -4.0283685 -7.16184 -2.7364256 13.340151 -7.933402 8.027732 5.3413877 0.45040518 1.5253345 7.736542 -1.1079555 -8.247767 1.5932771 9.015482 3.995635 -4.0775695 -9.065515 -0.8025027 8.014023 -2.2454524 -2.7989597 -1.0466793 5.116709 11.495345 -5.7647724 -2.7777376 1.3654268 -6.75558 0.31314552 13.007491 -7.604264 -16.571224 3.5388618 -0.61191326 -3.6614003 4.2494345 -2.4296124 -0.44440684 -10.372764 0.4553597 -0.7595708 -9.268335 -0.8027859 8.148421 -3.61982 10.890316 3.9944382 -4.0956173 -7.0605807 -2.8349392 -4.1514764 8.680166 -3.3725939 6.2750735 -6.5952682 4.0225687 0.34670594 -6.5864325 2.2035449 9.8815 -0.51405734 -5.5062933 -1.8436776 4.680015 0.25219002 -9.855931 6.119814 -1.7733178 -0.97295254 9.259792 -3.4526548 -0.0032223426 -3.0885394 -7.500526 -4.1137033 4.8692827 -1.8918532 -0.97725993 -1.5188185 1.2916744 -13.910421 2.241257 3.615056 -0.34645402 3.7503672 1.0599468 -5.2332215 8.226638 2.9771914 -1.0501549 13.379031 3.1056285 3.7942781 8.065251 -0.049936898 -2.916165 3.6224227 -2.5431187 -4.030618 4.13231 -11.3798685 -8.930573 -5.3417096 -8.268794 1.5725381 10.707275 -5.440853 2.829374 -5.572604 -1.1969497 11.91166 5.5768213 -4.4933324 -3.0753295 -1.2382381 -3.0531316 0.6857792 4.328706 -1.6023998 0.78299344 -8.678872 -5.6939216 -0.013269963 -1.8201759 -4.4069138 6.0125766 -1.2200092 -6.12776 4.258864 3.975999 8.145972 7.588297 -1.665126 -7.093855 0.087924175 6.6777277 -4.3928766 1.8736265 -8.572347 -1.5963144 -4.0119333 -8.522958 4.924885 -9.850457 -1.3323941 -2.0528255 3.67313 0.5573262 6.278754 3.7912605 -2.0747774 2.4123127 10.713672 11.504714 -7.0613375 5.052442 7.5856695 2.5968232 -1.6492889 -11.479018 -10.269081 -5.5370193 10.557877 6.447329 -2.9910345 4.02182 -1.4979275 6.233509 -2.4709666 0.84954804 0.9329386 8.246915 -3.3255935 3.7756476 -4.702784 3.3570275 0.99918026 -1.3475945 4.2658696	4,5-dianilinophthalimide is phthalimide substituted at the 4- and 5-positions by anilino groups. It has a role as a tyrosine kinase inhibitor.
70679260	5.468984 10.622876 3.5696132 -16.498459 7.266161 -15.351723 -4.2263627 13.339008 -10.953437 6.802748 14.482661 -22.643326 0.8127738 -0.92967534 -3.3652833 -9.74783 -7.996248 8.12611 -25.194239 1.342736 -16.98297 -13.763174 -3.468222 -27.557858 -10.45988 18.765865 1.8276702 20.435959 -13.295638 -15.23518 2.762065 -12.025099 -4.053865 13.859202 17.322018 15.5127125 -11.455337 32.057846 -8.43304 16.31454 -7.3338037 -19.189732 -4.712705 -6.1250253 -24.973673 0.61093616 -1.7261084 5.834676 -1.013125 13.235178 18.674276 5.7963176 14.236478 9.842607 15.184265 -16.506994 6.213087 -1.0741667 -1.6078854 -9.850023 -3.69652 -26.161774 9.444535 27.648386 10.780111 3.1734653 2.0152183 -3.324161 5.049765 -5.7876287 -1.4349256 0.61417747 -13.182909 13.63344 -5.0505996 3.2505083 -7.780452 11.245875 3.7624123 7.791165 -16.464432 -4.083031 0.22279464 14.1822405 4.834411 -4.8718896 12.9674635 9.269333 29.879623 -9.401509 1.187525 10.7610855 12.254886 -4.2166915 -0.19724967 3.2993593 4.963532 0.86481196 9.555083 19.058647 13.958617 12.395211 -10.134769 -3.4265134 -18.873745 6.8480544 0.051632565 3.8102238 8.999649 22.858963 -14.973415 6.537292 -20.798502 -2.5456047 8.639022 0.6190312 -3.886515 9.039522 13.651316 21.785564 26.624283 9.612071 -21.24926 1.4073116 7.7861857 -36.875538 20.877123 29.543478 1.2632151 14.349161 27.237932 -13.833314 -12.06941 10.485535 15.947775 -5.2606945 9.728445 5.206236 33.464794 -3.1387389 -16.092234 1.9565262 1.7246715 12.632803 28.196836 -34.4785 -7.7184763 25.505774 -19.402508 2.0881014 8.797862 -0.8915055 -20.732807 7.8460736 -10.6769085 8.869626 12.302429 24.756405 32.557255 -1.6702902 -19.245167 7.5033298 -15.316436 -18.516365 18.15099 1.437956 15.2206545 19.333729 -9.814451 16.020384 10.03267 25.814749 -1.3966151 1.0057652 -6.750524 -4.181705 36.329178 15.62211 -28.218246 -34.38321 3.1661403 3.854511 -12.350895 -0.19526264 17.182135 10.225837 -5.922193 3.0701473 12.67336 21.572119 10.061679 30.597958 -6.8276424 -5.2843885 -0.8609493 2.523978 0.77480054 15.562879 8.921791 2.4042485 -15.883414 -2.331897 8.500047 7.8199964 8.089198 -14.36381 1.6046188 0.6823252 4.4103384 3.2453794 -5.7401567 -4.968918 6.9251947 -16.61353 -4.5893006 2.3789892 -15.425552 2.0014427 21.626707 -8.490071 -8.082524 11.028992 -10.012603 7.843962 -38.76627 0.07086536 -12.73385 0.9936922 -13.9082575 18.990261 1.7555792 7.636883 -13.803372 -10.162787 6.473299 -2.2473042 23.766548 0.40546265 -10.995853 1.7670598 -2.103514 -4.619374 9.254439 -8.337883 13.22157 8.0861635 2.4537127 -5.9583735 -7.9605503 15.086753 11.695068 2.5910916 0.80698514 8.197831 0.7547232 -5.4679375 11.631492 -16.50449 -13.756809 -6.8382215 6.5013957 -12.125011 -1.9783629 -10.589301 16.352724 0.95749354 3.5207653 -12.833362 18.076233 -8.908057 -9.959871 -8.171588 2.2361007 3.0324364 9.415635 23.793522 -7.59976 -11.320568 14.302376 -9.224035 -8.847523 -4.459008 -8.977824 -1.8475722 22.453875 6.6859736 2.9309542 -0.036736637 14.063955 10.221572 20.439106 7.079541 15.405152 -7.414122 7.357998 -20.079264 4.523032 3.9277165 11.086834 12.911019	N-(2-hydroxyheptacosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
1070	6.9297204 5.7283363 -0.019598879 -5.4842525 -6.2272906 -3.6014698 -8.094655 0.7398815 -6.3321137 7.8216033 14.943948 -6.6610456 6.7175946 9.225052 4.575177 -5.6075897 9.759081 -0.34453446 -9.517561 3.0484798 -0.4927774 -6.3051624 -4.16253 -4.9869013 -7.990069 0.9044571 6.5165687 16.015165 -2.48987 -8.531614 -1.0700239 1.5004735 -2.2575126 4.228641 12.807019 4.47444 3.9642274 -0.20692106 1.288551 1.1848743 1.155604 0.08196758 5.301105 -4.7332325 -0.16529033 3.9395533 0.90186936 -3.3714812 -0.7184834 -1.9586505 7.529239 -0.69918555 -0.23364756 2.2041728 -0.3595227 3.067525 -3.4981697 2.9023438 0.68872136 -1.5915964 5.2542825 -0.76805854 -2.9867122 7.085721 -2.684827 2.815539 2.2431724 3.4135187 4.111651 -7.815934 5.7095304 -0.09051345 -9.486204 -2.7200673 -1.8983313 -2.578774 -6.6829023 8.5751 6.2684007 6.0826273 -3.7599823 -1.5369815 -0.32861996 9.119415 0.79971 -2.3459258 -5.50433 -6.0535583 8.500389 -3.9419112 0.60745853 -0.47954062 3.6092815 2.9274049 -1.4277539 3.1086235 0.29943413 -0.01455147 -4.572694 0.2176228 4.3213444 -8.617798 -4.808586 -0.6133113 -0.816201 4.656223 -3.0908027 -4.032815 2.0329645 2.8625674 -3.6293 3.6097147 -8.1648 -7.326867 2.007795 -4.781623 -3.2752101 4.398245 3.994354 9.861421 5.273144 -0.55650556 7.2626925 -0.68790483 6.1563344 -11.534432 8.052586 3.2528589 -2.0727499 6.259691 1.2288951 -1.2289746 -10.0044155 2.8408709 5.4962683 -0.2384628 0.21752077 -1.5180858 11.381494 9.356235 -1.1631866 0.472536 0.61615336 4.8267407 3.4956553 -14.189271 -7.260407 5.542176 -2.8068974 -4.2573075 -6.2505155 -1.3952799 -8.507909 3.7152686 5.80925 -5.3800006 -2.4638767 5.1547265 8.076037 -5.523511 -5.048905 6.871383 -0.2735686 -4.4468803 0.83205724 2.1028051 2.1196988 8.461298 -4.2089524 -1.6908271 -0.19222446 9.70655 -1.3230752 4.275023 -4.440726 0.16047518 2.9556212 4.4200845 -1.3601589 0.055609208 1.5955976 -0.48972955 -8.153827 -1.5500257 0.27461845 -1.0396651 -8.76444 2.3764465 -2.9100022 -0.09057541 5.3347063 6.2678 5.63113 -4.1684604 5.6425447 4.1400294 8.419787 -5.234166 4.750285 3.9419663 4.565029 2.2549412 1.463296 3.9928546 -1.8782039 -0.15834914 4.0391836 -4.6300144 5.5125027 -1.3473413 -0.90420103 3.5742316 3.8700109 -2.6805863 5.2279825 -3.41103 2.728238 -4.956215 0.76190853 2.1257658 3.5442703 3.4758945 -6.6131897 0.008441582 -3.2161903 2.463899 0.11679447 0.2764409 1.1318624 4.3921747 -0.38039094 3.6651528 2.2159073 -5.052537 1.4183403 -2.984971 -2.0028803 -5.4306426 -3.791477 -9.002597 -4.23742 0.047748223 -2.4902556 -2.0939748 -3.4867685 4.106494 -1.9522809 3.692788 -4.170979 3.1405692 1.3255628 3.1435099 1.3274199 0.5193789 -0.018465592 -1.0978756 5.292677 -0.22291382 -0.42290294 -4.4728875 -2.4651294 -2.7027016 -7.1342754 -1.1000261 -6.1575 4.1706214 6.236612 1.8436816 4.4436193 -1.0202975 -2.074394 -3.4841511 0.5173878 6.2417307 -3.8812113 1.0982115 -0.088840336 6.6237535 1.2549665 -2.7501955 -11.428778 6.9955435 -3.2382119 0.5866006 1.0060091 0.53108704 -3.0199165 1.1061429 5.0871525 6.9797606 2.826301 2.5805705 2.5811415 2.4814541 -3.5261128 -4.503401 -0.42152998 2.1310306 1.4223346 3.0598238	Retinal is an enal that consists of 3,7-dimethyl-9-nona-2,4,6,8-tetraenal (double bond geometry unspecified) carrying a 2,6,6-trimethylcyclohex-1-en-1-yl group at the 9-position. It has a role as a human metabolite. It is a member of retinals and an enal.
1712390	1.7296653 2.21604 1.3923068 -5.3425856 0.85341454 -3.3998146 -1.571223 4.3276505 -3.6295168 2.4426723 3.364645 -4.3316746 1.2883301 -3.9411802 -1.7529393 -4.376358 -0.5508535 1.8763859 -4.91319 0.66965204 -4.867205 -4.4860983 -1.1720241 -8.245262 -0.9235955 4.876048 2.6789968 3.901487 -3.4573781 -5.3920956 -0.8810931 -4.5795093 0.077147916 4.7127266 2.9475791 3.729496 -1.6076463 8.587169 -0.49399623 7.078334 -2.8547544 -4.574115 0.41059342 -0.89320254 -6.326272 0.6535977 -1.0939015 1.2173058 -1.1715409 3.6488485 4.9329357 2.1859217 3.7826786 4.5584264 3.2826104 -3.0944877 2.7990532 -1.3798577 -0.2309306 -1.8817403 -0.2105056 -4.7935996 1.7236106 5.5321865 2.3421597 0.7554244 0.73526615 -0.87784195 2.134081 -0.7313521 0.70345867 0.3132246 -4.202578 2.1755207 -2.5089123 -0.631751 -1.2777894 1.2473031 0.18209407 1.0062684 -4.2069883 -3.7709568 -1.221486 3.9537737 2.1149373 -0.9512237 0.26918977 2.9653819 4.875806 -2.2876034 0.749313 4.3572483 1.8824487 1.5234158 0.10912725 0.0621697 1.7221599 -0.8108939 1.9065381 2.8836596 3.013967 2.1831753 -3.2865925 -1.0573487 -4.7080283 1.9384507 0.10633936 -0.84529996 1.2341307 5.3425293 -3.665519 2.114433 -4.8760524 -0.40556008 1.171613 -0.7674201 0.6261447 1.9908226 2.212581 5.0167933 6.5860434 0.34671304 -3.5227132 -1.1905122 1.6487728 -7.1399207 4.542734 5.806386 1.0554879 3.8800936 6.913964 -3.1295164 -2.8282106 3.184011 4.0258236 -0.9534789 2.0129657 0.77958965 9.726651 0.17036277 -2.5790863 -0.12627259 0.34347117 4.397352 6.3031898 -8.605507 -2.0918384 5.7686563 -3.9520948 1.2324551 1.9245876 -0.06931555 -3.9827874 1.0449438 -2.6663017 0.9908059 5.152355 5.276145 7.732232 -1.049368 -7.987653 1.3017528 -3.5512123 -4.786945 4.2146316 -2.4377341 3.869781 5.048933 -4.555802 3.6741443 1.2558541 4.3511944 0.18995821 1.4401667 -0.6830726 -0.89058393 7.46421 4.409644 -6.2430964 -7.9344068 3.1597743 0.51662654 -3.141605 2.3629162 4.4141498 2.29022 -2.1757655 1.1017578 2.108074 5.481993 2.961413 7.28869 -1.3533592 -0.37169445 -2.336261 0.59389937 1.579228 4.459568 2.4198759 -0.4611262 -5.0865965 -1.2707555 2.2337234 3.9024596 -1.0013543 -3.9440894 1.5404001 1.7945409 0.79394025 2.1030996 -2.2037005 -0.4163217 2.5755708 -4.5584984 2.0016594 -0.52595633 -6.059793 -2.5636315 3.7206516 -0.7288084 -1.0995973 4.2374268 -3.9239395 3.3449838 -9.316763 1.0834035 -1.2786001 1.353432 -5.0345273 2.6046097 -0.8155079 0.8102491 -5.0537696 -3.636323 1.4855291 1.1778173 6.219471 -0.35640302 -1.4619315 1.3095584 1.555141 -0.9040332 0.8531372 -1.1382104 2.3176188 -0.23225221 1.772558 -0.51660436 -2.875547 3.326816 5.600234 0.20854685 -1.1189656 1.1651444 -0.4780134 -1.5226731 5.046597 -3.474655 -2.6539636 -3.76508 2.0079508 -4.8079786 -0.5120156 -2.0960994 2.3211272 0.705632 0.23728548 -2.1752775 5.335305 -2.452729 -3.1320033 -0.97698385 3.8984149 3.5030525 1.5119882 3.2294765 -1.7513126 -1.822302 1.6738399 -2.0047097 -3.9221997 0.033640727 -1.0823951 -1.8036807 5.5535274 1.6435746 1.4297523 -0.4314928 3.8320253 1.0724363 8.125941 0.7885873 4.282657 -0.20433109 0.9455055 -5.8426747 2.7197711 0.3809099 4.040861 3.5193627	N-decanoylglycinate is an N-acylglycinate that is the conjugate base of N-decanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-decanoylglycine.
22908099	-0.30002964 4.1699553 -1.2074507 -2.0081823 0.7068169 -7.3299007 -3.9451737 2.4494286 -1.205198 2.0896792 5.451613 -4.213185 0.4840578 4.000721 2.97153 -2.7383256 0.9900933 0.25753167 -7.930786 4.0511775 -4.276299 -1.8275784 0.0048684776 -4.8145123 -0.7178429 -2.5543277 -1.145213 4.9136105 -4.4313 -2.7351706 -1.2316409 -1.1291205 0.5060257 3.907164 0.68031913 3.4948964 0.16459513 3.7288718 0.09596613 -0.037642017 -1.6477642 3.025239 1.3021644 -1.938727 -2.1542664 -2.5270302 4.2300134 -1.8227898 -1.6839583 4.611512 4.814651 1.6622258 3.269292 3.4341516 -0.060041025 0.13711065 -3.7186697 -2.5382276 -2.799031 -0.34627843 0.33323 -1.403426 -1.3895195 1.9467548 -2.3060281 2.3375752 0.65831095 -0.9501247 1.7657146 2.3921237 0.7784476 -0.07689673 -0.7470552 1.8856443 -2.0879364 -2.1291592 -6.11627 5.741548 4.0561085 5.550679 1.021872 -3.2906418 0.07997997 0.9046142 -0.8566823 -1.6509447 -1.5520091 1.0498667 6.254505 -1.3659078 -0.7033048 -2.504519 -1.5980306 2.8057046 1.48514 0.12448487 4.420629 -2.096598 -2.191707 0.903248 -3.3712664 -0.8995166 -4.4116178 -0.49226373 0.7651579 0.86820084 -0.65758115 -5.189326 0.5428635 2.6552951 -4.3537054 -2.1852298 -2.2044363 -1.6037601 3.4470053 -0.5295165 2.4938183 2.6265616 -0.00015208125 4.5141306 2.459856 -0.86536026 -3.9574454 -4.035528 5.265826 -4.274395 5.2896967 2.5762918 0.94614804 2.3677156 3.7648969 -0.110534236 -3.9705353 4.028994 3.218356 2.6506054 0.6008964 -2.1531427 2.1788392 3.6732817 -2.9923081 0.26210812 -1.4841477 0.22611734 8.280931 -4.550336 -2.356452 2.9917877 -2.7840807 1.7640517 5.566283 -2.951429 -3.1704555 -0.14506914 -0.5876564 1.5539289 3.3802152 0.7400224 3.7211795 -3.0865743 -2.7291708 -0.29364112 -3.6331837 -0.10224178 3.1977415 -2.2595074 7.679746 2.9750526 -5.484531 -1.5546529 3.6961164 2.2765183 3.606304 0.5191656 0.3767971 -1.0334749 5.8493156 3.1943195 -3.4444978 -1.5218894 2.7684455 2.7362921 -4.6771493 0.12515604 2.4632797 1.5977631 -3.2559245 1.4782104 -0.3282397 0.72934175 4.60324 1.4580512 1.7622391 0.5250944 -2.1209533 -2.9332304 4.4570556 1.0159491 -0.843553 -0.573455 -3.0143905 -6.949685 2.3839867 3.9068103 1.0667487 2.192577 0.2058391 0.83923084 3.6669416 4.5995474 -3.1487637 1.9876709 0.77788746 -0.19435766 3.0532382 2.236565 -2.059642 -0.57741356 0.8254969 -1.5851344 -0.36850744 -2.7443638 -6.2960067 0.44774848 -4.821662 -0.766717 2.1171398 1.9155592 1.8458768 -0.43084154 2.2142336 6.9687986 0.6946046 -1.8444351 -1.6001674 0.9618657 2.0699394 0.26876155 -2.66207 -1.1252906 0.45747223 -1.4641083 -0.08900443 0.64178133 -1.7648228 -1.7391095 4.7461877 -1.1994805 -3.109813 1.0949337 1.0037897 3.8041034 2.4037876 -1.7133669 -3.6726563 -0.3633404 1.3968252 -3.2047381 0.6064889 -2.9412334 -0.21002254 -1.5655584 -2.0347643 0.27586633 -2.5796561 -2.6371195 -1.4447969 1.3918761 0.6669681 2.743708 1.2725387 -2.7048147 1.046364 6.3063045 7.615156 -1.5075791 0.95625645 0.3408042 2.566001 -0.7290408 -5.3640914 -4.7189903 -3.279199 5.497822 4.694658 -2.6694674 4.6995306 -2.340322 4.6030145 0.77245075 4.3566027 -0.072773844 6.4808474 -2.0966895 1.3705242 -3.178174 0.17326298 -0.6046308 2.6142995 4.084188	Ethyl 4-hydroxybenzoate sulfate is a benzoate ester that is ethyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a benzoate ester and an ethyl ester. It derives from a 4-hydroxybenzoic acid. It is a conjugate acid of an ethyl 4-hydroxybenzoate sulfate(1-).
5297666	-0.31458113 6.8270636 -3.5583897 -0.9218006 -1.3685591 -3.3784587 -3.8605616 1.485988 -1.4318402 1.9467281 2.1867883 -2.6605196 1.790309 5.0801525 2.5979657 -0.8349592 1.4685739 2.3153522 -4.9361067 2.569449 -2.8091083 -1.690281 -0.4268462 -2.2610698 -2.0125968 -1.02217 -2.0748885 3.537846 -1.272534 -4.491266 -1.8143181 -1.1773158 2.4897707 3.4500823 0.646131 3.0959222 1.8214355 1.1026006 -1.1779815 -0.28768212 -1.1161865 2.260421 3.3455436 -3.0662885 -2.3415234 -1.8926109 5.3477755 -2.045623 -1.2071484 -1.5653871 4.487 -0.5878714 2.9518414 2.3775964 -2.8158817 0.12145347 -1.4301512 -3.3248484 -2.4771495 -0.9065372 0.39570835 -0.20098086 -0.41211623 3.7299407 -2.9127643 0.79120314 -0.92473596 2.1193066 -2.0210254 1.0652499 -1.2620088 3.1586587 -2.4579253 -1.4611722 -0.40060467 -1.2573588 -3.5267816 4.7308183 4.869834 6.2670755 3.5200732 -2.4668365 2.5889676 3.239218 -2.6839006 -0.59944946 2.088363 -1.9637592 5.4289103 -1.8756918 -2.575637 -4.697714 -1.2645023 1.1395973 -0.6271947 3.1291592 0.094631925 0.1798248 -4.5934362 -0.6194655 -2.6722133 -4.4675803 -3.7911885 -1.5871792 4.2747803 -0.124970004 1.3317497 -3.8931787 -0.8497781 2.3940983 -1.216428 -3.3281584 -3.4448936 -2.5929275 4.2111816 -0.7632895 2.872952 -0.35121298 0.07403351 4.039664 1.4133999 -2.653381 -6.2378516 -0.23350742 6.7909026 -5.1623816 5.2250524 2.2519486 2.1405735 2.5689511 3.1127982 -1.4627334 -6.1296544 0.62483764 6.784314 1.4634483 -0.750353 -3.852749 0.5690315 4.8646393 -1.5878028 0.79965556 -0.3954284 2.0195165 6.033449 -3.631014 -3.4072218 2.790191 -4.495104 1.210115 6.2504582 -2.6367178 -9.252608 1.4755051 -0.867296 -1.4134271 3.038861 0.47926134 -0.09322589 -6.5209856 2.131514 -0.20729062 -6.3756146 -0.29810235 1.2273695 -3.4540184 8.795778 2.1786036 -2.5045166 -3.667483 -1.5535496 -1.9993578 5.8910894 -1.5658385 2.885493 -2.9215662 2.0313807 -0.0017362982 -2.4146137 2.4139059 3.1821747 -1.1758908 -3.489047 -2.9932039 3.7546926 -0.80398667 -6.090549 4.8168607 -1.8281734 -1.4940318 8.678759 0.08604966 -0.07134703 -2.8639512 -2.5872493 -1.8631073 4.1917195 -1.40943 -0.735904 -0.72691345 2.1498299 -7.111005 2.775593 3.7238426 1.6328249 2.5870483 1.4492066 -3.8975952 5.4866014 2.938448 1.338118 6.332115 2.692177 1.8715644 5.0701094 0.8338853 -1.6350131 2.7959898 -1.1246524 -0.9199063 4.236663 -9.171151 -2.6315737 -3.7472262 -6.075205 -1.3980439 4.3632326 -3.051122 1.788305 -3.1277108 1.7536502 6.8765855 3.284585 -1.5084987 -1.02156 0.091284335 -2.2012682 1.068215 1.794142 -1.4424658 0.9075957 -6.3698287 -4.499091 1.5484741 -1.3091673 -2.4597259 2.8501492 1.0062336 -3.3049634 0.7162959 3.6849759 4.152416 2.3694353 -1.2058656 -2.8962986 1.2303443 2.4138365 -2.2435923 0.6892599 -4.229436 -1.69471 -1.5385522 -5.9924483 3.2427266 -4.1013665 -1.9060576 -0.6312108 0.31343892 1.1773572 2.665812 1.991536 -0.37017843 0.6336035 6.631163 6.5396924 -4.135113 3.395529 5.0027413 -1.8812586 -2.1168084 -4.828239 -5.0199494 -3.4381495 4.996308 3.1529906 -2.8038568 0.55580103 0.87005097 2.1516013 -1.1199954 1.5467244 0.48840374 5.659075 -2.0257866 1.5042359 -3.3382046 1.7725271 0.3616821 0.8144599 2.000186	3-hydroxy-3-(thiazol-2-yl)indolin-2-one is an oxindole that is indolin-2-one substituted at position 3 by thiazol-2-yl and hydroxy groups. It has a role as a metabolite. It is a member of 1,3-thiazoles, a tertiary alcohol and a member of oxindoles. It derives from an indolin-2-one.
52921578	14.175166 37.020916 11.871445 -12.542346 13.493106 -44.15657 -7.3950644 29.695583 14.177167 23.157326 30.315962 -22.64672 -4.6045074 16.104448 11.769788 -19.813871 9.879027 -3.1040397 -56.0786 22.924751 -40.029896 -31.328102 -36.185017 -26.372166 -32.19601 11.782461 6.7529545 27.999165 -14.261728 -26.569534 -1.9519776 -1.9637786 4.9625025 27.197712 34.27119 13.203496 8.3990755 31.517923 0.36556154 6.4772596 -25.977976 0.7153239 -8.196151 -14.561032 -28.933863 2.68751 16.607473 -1.6410706 -7.679856 11.177817 40.609116 -3.8131018 24.581173 17.88144 34.707905 -8.705219 5.465529 -4.1618648 -19.064505 -22.056047 10.677019 -18.302622 17.009724 20.038006 -6.046489 -1.7075212 15.026529 2.877327 9.044956 3.5617433 0.60812503 13.965654 -35.587093 12.698292 -4.1242275 4.490913 -35.38154 11.996265 10.829418 10.529783 -14.730499 -19.978504 -3.4912267 10.856029 3.458658 -3.5485356 24.724693 17.541168 26.625849 -14.646662 -8.318176 -3.0535676 9.753343 5.2418833 -15.683165 1.0847261 29.079538 -3.5225034 10.307279 5.8024735 17.953114 16.206133 -18.756895 -1.052544 -2.2867823 -7.8033266 1.99175 -4.5636377 13.96254 39.268497 -34.71113 -10.224989 -18.696728 -4.2462783 30.19196 0.9332961 -5.645606 -3.3051593 25.916351 21.055866 35.330975 -6.8824277 -48.350384 -0.86993176 21.544199 -41.461777 52.094303 26.78543 -2.8681922 37.477825 20.490583 1.763485 -30.466255 33.567833 45.37108 4.190963 15.449632 -1.1958575 46.428265 28.253485 -0.29172486 -12.808243 8.989437 29.99656 48.77305 -37.286343 -6.0119724 48.857162 -40.602135 4.516518 28.54932 3.7572198 -40.61227 1.5451196 -9.175854 9.006837 33.028236 36.305214 38.214626 -18.70183 -21.054508 4.284814 -39.32426 -18.005875 16.137583 -24.65628 50.64783 19.256056 -32.861557 -3.5936122 12.931042 19.176905 20.756159 -15.649989 3.204011 -14.131681 40.66208 16.480001 6.4531274 -7.9685373 1.757566 -0.25037748 -10.645549 -6.9560366 20.421381 -0.541252 -2.8345404 -6.499264 6.393121 -3.6505399 26.947517 21.124813 3.9356992 -5.2463593 -14.834284 7.902705 2.9427094 -9.816716 -7.3732433 -4.64 -15.667695 -19.878616 20.963646 33.279026 4.909816 9.72222 4.3509493 -5.32366 24.908815 25.977459 5.108684 5.5255337 -2.9645853 10.901748 -3.5950632 21.343853 -5.5869994 15.741962 22.512001 1.0023049 -3.9180353 -20.013128 -15.0828085 12.321348 -26.814661 -23.348488 -5.8098025 -2.021989 3.4347837 -6.419718 -5.3237047 24.932842 -9.383291 -11.3799715 3.2493217 3.6769266 32.58064 -9.143221 -1.5835679 -7.91871 15.326038 -1.0643286 -2.1730154 -14.595674 24.498167 -1.2669499 6.3229246 -11.721161 -4.2657475 -2.6577044 23.848537 14.463825 13.386917 -0.52303547 -5.8243103 16.38845 6.126676 -36.723976 -7.238609 -5.965284 -2.5180328 -13.119883 -3.7377787 -4.687655 13.359505 -9.305855 9.445786 10.605592 17.612967 -10.275393 1.5030541 14.173775 27.02465 -4.16416 44.278534 7.1146135 1.2589403 -25.048317 0.31187874 8.989319 8.152138 -16.140923 -18.213385 1.105317 25.102757 -18.757883 -1.518861 -14.917556 13.748145 -11.3300705 31.472494 0.335839 26.908812 -12.139269 7.3445797 -28.911648 -9.865784 18.062347 10.506817 12.330103	CoA-disulfide(8-) is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of CoA-disulfide; major species at pH 7.3. It is a conjugate base of a CoA-disulfide.
45266787	-5.14893 10.646105 5.0614977 -0.8759456 0.58649254 -30.783728 3.9124966 -2.0532935 18.946787 6.5703273 -1.4822372 -7.2987046 -16.429329 12.607982 8.599683 -2.8583963 9.423067 -13.916839 -38.432228 17.330008 -9.636463 -24.736496 -16.755686 -6.5604353 -14.330371 4.038957 2.766392 9.667983 3.3317902 -9.581536 4.1881967 -2.5949605 4.065437 13.732306 27.690557 -0.5537018 -8.16071 15.655641 2.5756917 -0.026411496 -17.422081 6.1921697 -3.5395958 0.9434172 -4.279713 -1.0265238 -1.8520502 10.23094 -0.6628837 33.270576 10.806301 -5.032931 16.079542 0.5976311 24.725172 1.4246037 -6.9895706 15.951356 -6.0243993 -2.1635616 6.681747 -11.136908 1.4048189 8.885067 -9.723408 -0.100584865 6.887964 7.673217 -1.3038099 -12.660067 0.6813655 6.685479 -17.41883 7.271008 0.40631264 -10.975668 -27.285013 17.58257 -0.61669594 4.6011586 -16.181387 -10.556252 -8.13614 5.107556 8.654422 -3.920686 13.600815 2.5748272 11.790132 -5.4968157 -2.922265 -0.50405693 -1.0723183 4.955643 -3.2943933 -6.9911895 12.748107 5.0983095 1.9068565 -6.5515194 15.448129 -2.9124298 -20.812843 -0.33980685 16.073229 7.1566253 -2.264099 1.6225924 1.6460983 7.4078956 -12.330429 10.117762 6.38855 -3.0834486 22.64183 -15.495494 -5.602176 8.558203 16.113514 11.789488 14.154087 5.487185 -16.619837 -6.090962 9.927382 -30.922144 26.089586 11.850927 -20.855412 12.366543 -0.6494358 6.0664124 -20.044971 26.118835 33.21756 7.168049 7.7655334 -5.887833 23.360928 22.06251 -12.880526 -0.59992874 5.0966506 5.801703 32.788094 -9.979271 -12.419377 24.686714 -20.417944 2.883965 13.337167 6.6396 -14.79618 6.7194614 -0.5296986 7.812667 28.711823 14.240609 29.95713 -8.054632 -28.178564 2.8478158 -12.756108 -0.22824913 8.557967 -3.5185125 43.241924 12.650962 -17.419653 -0.9977189 13.27653 18.776373 11.363095 -2.1622858 -5.2387996 0.9232142 18.144104 19.193218 -4.7406926 -2.7849565 -17.623098 3.223347 -15.682982 -0.0524124 0.72890264 -6.9501705 3.8402123 -11.90635 5.353382 -1.5808127 9.8957205 8.5465145 4.369152 10.605336 2.5515025 10.097122 2.685885 1.2880663 3.5839682 3.525942 2.1142113 -1.8586562 8.720003 21.502922 8.016873 -0.75611156 -4.104646 1.5526397 -0.44271454 12.017603 3.3308227 -4.347868 -12.071939 -6.28873 -8.596637 13.052921 -1.9291621 1.0471805 6.0878763 -9.44348 -3.529268 -2.2865012 -0.19720525 14.448823 -6.2545805 -15.408106 -15.122708 4.4709177 7.714919 6.8545756 0.44025785 4.032899 4.667704 2.6934617 -4.5451045 1.7719702 16.368689 -1.4912267 -21.586569 -10.088682 -5.908172 -2.018306 -2.090618 -3.1994088 13.349305 4.3051705 3.2991474 -10.995334 -3.7405639 -5.335655 5.7468667 5.143969 -10.664598 10.664181 10.384095 13.503987 0.3993132 -22.375362 -9.543628 7.5441546 -12.53469 -8.239067 2.9567535 -1.8885537 2.8096974 -5.224011 10.814751 8.141014 15.823645 -2.4247417 1.7700626 -0.8781704 1.6188205 1.2262136 23.057457 20.655178 -2.8178203 -10.081778 10.923458 10.263231 -0.27493924 -5.0137653 4.0572295 1.6838655 14.534084 -13.612583 -9.906327 -7.23259 19.323425 5.70612 6.2904735 -9.806031 26.807606 -3.3607137 5.4523473 -23.19267 -3.8794894 -6.681328 11.920828 5.38072	Alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-alpha-D-GlcNAc-(1->3)-alpha-L-Rhap is a tetrasaccharide derivative consisting of alpha-L-rhamnose, alpha-D-galactose, N-acetyl-alpha-D-glucosamine and alpha-L-rhamnose residues in a linear (1->2, (1->3), (1->3) sequence. It is a tetrasaccharide derivative and a glucosamine oligosaccharide.
2827646	-2.7275224 8.3580885 -4.267658 -5.528702 1.0882659 -9.881432 -11.171875 4.5805497 -9.962456 4.4743743 9.132199 -8.4118185 2.7781518 8.647414 6.646721 -3.258415 3.5167897 0.9783632 -13.16026 6.059995 -6.980798 -0.83819336 1.3866104 -9.003412 1.2305828 -3.4710553 -1.0587478 9.321614 -3.951843 -7.384865 -2.9681427 -2.997598 3.4599462 3.3278153 -0.76397955 7.0990334 4.6304836 2.632861 -0.06961376 2.0328534 -4.401954 3.8343666 1.9852074 -4.2153115 -4.5903482 -3.8007991 11.57082 -6.050925 -2.7786143 3.8304856 10.152886 1.6160232 3.2553725 3.7816591 -4.0190053 -2.572506 -5.514593 -7.1443677 -7.457549 0.060168736 -0.5143457 -0.10681329 0.61253256 2.6730604 -2.7228818 5.2122664 -1.3543607 1.1489329 -3.1803656 3.5987833 0.53030336 5.4034348 -4.871916 2.006116 -3.741371 -1.807578 -6.341649 7.9121876 8.227543 12.26014 2.2952652 -5.463507 1.1771892 1.8533242 -3.968115 -3.85137 2.317297 -4.279053 10.971746 -1.0757153 -1.7917343 -10.448172 -1.4245951 3.2000172 1.2037002 2.5099156 -0.49027735 -1.4870832 -11.511689 0.46692413 -3.81701 -4.1705785 -7.365111 -4.9257507 6.127809 0.22331098 0.6095857 -6.7976956 2.9106686 -0.11321828 -4.5259356 -6.79911 -8.409897 -2.9451199 8.349636 -5.730544 5.518788 2.27626 -0.23400897 8.175005 1.1560295 -2.6574254 -6.41741 -1.7599148 12.453805 -8.790711 5.256612 10.221833 1.2313429 0.5533108 8.834318 0.53730905 -10.518761 2.253365 5.86736 2.6545615 -6.5968585 -10.830094 -0.14651519 5.12449 -3.32266 -1.2082151 -0.05356639 6.1435 15.220725 -9.224779 -1.3110497 1.545059 -9.554231 1.551566 13.886009 -9.75867 -16.920883 4.1217504 -2.019522 -0.5273563 2.8482819 -0.83260435 0.3832222 -11.576844 -1.6860931 -1.5828804 -4.7713504 -3.8597605 8.262705 -3.3123167 14.91512 5.194044 -3.7081997 -7.242594 -2.8260622 -2.274939 8.86491 -0.53690827 5.6768064 -5.594099 7.2075124 -0.8078095 -10.838841 -3.1469254 13.42296 -1.2306086 -7.414689 -1.6858665 5.7408557 1.9818883 -11.530154 3.7667704 -3.3818111 1.416896 11.580923 -3.0264354 -0.6724746 -5.192706 -9.350966 -2.9519913 6.3724785 -0.06577823 -1.2330333 -1.8516566 0.97977346 -15.167392 2.4091642 4.6009283 1.1733005 1.0996467 2.8435755 -3.5051498 11.687896 4.0931826 -1.5908015 11.006374 2.3115385 2.4550831 7.082629 2.5602489 -4.8672075 4.727203 -0.8191066 -4.959147 3.228351 -11.5965185 -8.307237 -5.748678 -12.109416 2.9556618 10.41502 -3.5510056 -0.11479211 -3.5192173 3.415894 13.169368 2.1840706 -2.705737 -3.059636 0.363288 -5.5968184 0.09353429 2.2964046 -2.1741185 0.92017245 -7.2623005 -3.883879 -0.1413733 -1.0812223 -3.6646013 4.1220913 -0.3982383 -7.338709 6.5415154 2.9356625 9.8577385 6.661091 -1.2093704 -7.2165203 0.03714209 6.155965 -5.7656584 1.6771872 -8.636691 -1.164946 -4.715831 -9.175573 4.125629 -9.238977 -1.5376918 -3.6773672 3.725444 1.6690025 7.314121 3.0880704 -3.2570167 2.241271 12.747303 13.458725 -7.7379155 5.693015 10.21943 0.6868749 -0.7454333 -12.04343 -10.8972645 -7.6650453 10.945558 6.276691 -3.4539874 7.870541 -0.8287617 5.9167104 -0.91865766 3.7962697 1.954473 8.362913 -4.510462 2.8192596 -5.4543815 1.9900137 1.9642149 1.5170265 5.2138624	Sirtinol is a benzamide obtained by formal condensation of the carboxy group of 2-{[(2-hydroxy-1-naphthyl)methylene]amino}benzoic acid with the amino group of 1-phenylethylamine. It has a role as an anti-inflammatory agent, an EC 3.5.1.98 (histone deacetylase) inhibitor and a Sir2 inhibitor. It is a member of benzamides, an aldimine and a member of naphthols. It derives from an anthranilic acid.
53477638	3.4540496 62.533768 26.648754 -31.452808 7.614816 -118.20852 0.9647912 25.05749 35.6321 32.202587 21.652134 -57.30851 -40.830204 17.845575 14.28695 -26.385637 23.641788 -14.9291115 -150.89505 61.442715 -54.165035 -91.97139 -53.993507 -72.4951 -54.5796 38.388073 16.965584 64.96311 -17.33798 -49.86636 16.5022 -32.465508 4.6422606 66.51375 107.573875 21.487612 -40.531834 105.33458 -2.594129 27.022684 -69.53218 -5.0717883 -7.400732 -8.443998 -59.20102 -4.2064285 -14.661369 45.264687 -13.343373 122.12804 66.81576 0.07959939 65.984535 28.987936 87.620415 -22.086874 -7.6286526 43.48136 -21.121115 -24.35405 17.783293 -80.6307 14.361188 88.234825 -7.399344 0.8531344 22.889126 11.570236 16.665335 -38.742466 -1.6462622 18.306381 -72.448875 48.322895 -5.558069 -23.32598 -84.2291 80.69133 0.6944963 25.160524 -73.00498 -44.066616 -21.633636 39.177303 35.83365 -19.307293 59.83824 28.563133 88.83635 -37.493668 6.145755 20.056353 15.940272 13.257212 -7.408849 -19.2523 52.21226 5.3271556 19.168833 5.826816 70.17901 15.035421 -87.573296 -12.274296 7.2446203 36.98467 -0.9470205 9.392626 17.598415 65.737015 -55.23663 44.04051 -12.414449 -11.876493 78.61048 -44.733948 -29.44144 39.130684 75.39559 67.977036 84.54603 31.133562 -91.95792 -22.083307 46.70096 -143.83623 105.517975 85.81374 -53.10564 62.62926 46.21613 -1.897752 -81.70515 98.48601 134.87039 7.722251 42.368313 -2.039504 128.01761 63.07111 -63.255554 1.7949499 13.621811 41.464813 148.42381 -99.09628 -52.570606 119.30503 -85.67488 20.358265 53.774944 24.631807 -76.86933 25.637354 -18.114624 48.83852 117.7971 95.07916 147.74033 -25.126883 -124.213005 8.498445 -68.9227 -30.03264 50.390648 -14.907635 165.17406 65.77597 -74.861015 25.917067 54.762596 87.84895 37.78611 -10.255614 -27.735498 2.8846352 122.123955 82.97571 -60.30911 -58.742924 -42.89414 11.542095 -69.6786 11.283938 39.383575 4.884176 4.288721 -32.1376 42.61848 29.096546 45.82978 80.476776 5.235725 26.990122 2.069542 40.982788 22.511097 30.038544 25.886078 15.129164 -27.87864 -10.916454 45.512947 80.6626 39.46485 -30.54594 -3.1066995 2.3293762 3.6495228 52.73647 0.6309694 -17.698006 -19.69953 -50.297962 -22.016258 35.388355 -41.368855 -8.057206 62.857666 -39.781963 -26.215649 18.188519 -23.695507 69.60422 -94.9929 -39.208828 -67.92878 25.041054 -6.69322 51.297928 7.0964627 25.853683 -9.013807 -16.447481 -1.3576611 7.7638655 100.33596 -1.3049408 -86.94923 -32.09053 -14.906931 -15.8387375 10.412818 -19.961605 60.50283 16.236357 10.034022 -45.240135 -30.111132 13.95886 44.373627 13.825702 -36.48486 32.362026 33.80378 31.795963 24.81144 -99.4763 -52.483845 5.7961216 -29.701817 -54.216534 14.73845 -23.065155 38.900204 -22.749842 36.61487 -1.7854139 75.24552 -27.499008 -10.714587 -6.6706414 9.554024 8.739088 84.408264 107.06515 -27.554129 -57.139 56.921707 12.760233 -14.752018 -20.043274 -4.7561264 -3.9026155 77.32901 -28.765432 -20.140366 -27.445004 76.33714 25.112413 57.433323 -27.63974 111.66892 -13.563936 30.818644 -108.69643 4.1232266 -21.9156 57.595875 46.23286	Alpha-D-GlcNAc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A is a lipid A derivative that consists of a branched decasaccharide made up from two galactose, give glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage. It is a member of lipid As and a dodecanoate ester.
31239	2.4668891 4.340325 0.85496014 -5.6909556 5.4715476 -3.409073 -4.8958335 5.2937827 -7.6355443 3.861247 5.906369 -7.7047577 0.6373754 1.6679927 0.58048767 -5.605574 -2.1077983 4.4056954 -7.517618 -0.077118814 -4.1228647 -1.3452413 -0.4416494 -9.873626 -0.48662743 7.2837524 -2.2504926 6.0307255 -4.129376 -6.722102 -0.1957256 -4.7251954 0.06376904 2.5577617 3.982763 4.2688484 -3.0973954 11.606613 -1.6274718 4.8741775 -3.3276649 -6.8247128 0.64746445 -0.9180041 -8.703471 0.029277796 0.36466265 -0.113194674 -0.18251067 1.7577078 6.6788044 1.8762627 4.941248 4.229564 1.6940798 -6.527144 -0.9550982 -3.1301196 -1.4369906 -1.3861411 -0.20374742 -8.233912 0.10553348 8.917663 5.151996 2.3873482 -4.5715322 -2.546012 -0.88075155 -0.83396876 -1.083339 -2.0138113 -3.8247783 3.661298 -1.6364068 0.3262282 -1.867682 5.2589793 0.75687706 2.3765085 -2.531975 -1.8941157 0.6241985 5.690287 -1.3253871 0.30122 3.6285481 0.15212867 10.607133 -3.794087 1.2166809 1.9728614 5.3709655 -1.6518712 1.3467945 -0.5677034 -0.23668513 0.3963825 1.6326009 6.4377065 2.5449946 2.9446168 -3.8379042 0.58049726 -7.379352 5.258329 3.2142398 -0.27714387 4.527165 7.9171624 -2.8764994 4.5138946 -8.072535 -3.0369596 3.3576808 -0.20547265 1.8237655 2.2546234 3.961283 9.53258 10.706226 0.9113179 -6.1924224 0.5962537 5.210112 -14.761108 6.301703 8.14665 3.5631316 4.5178585 9.854583 -6.363152 -3.9321418 2.9980252 7.087868 0.3835972 3.5213563 -0.6533996 8.590316 0.21718106 -6.508198 3.8214903 3.1134267 3.299174 12.055808 -11.238367 -4.2965903 7.9562035 -6.6372995 1.737908 6.946102 -2.678954 -8.801384 2.2249799 -5.986754 3.2142184 3.4508815 6.5399766 12.479022 -3.2011151 -4.9302106 2.302246 -5.915713 -5.6482797 8.020348 1.5821337 7.2290373 7.6178055 -2.355645 5.6706285 4.3369184 5.41675 0.5076308 1.9984674 0.115336224 -0.7788991 11.182865 2.4900527 -12.532491 -10.869607 3.2217505 1.8195869 -5.091536 -2.834255 7.1830387 2.7395413 -5.991965 1.2844586 2.7197237 6.361247 6.76634 9.131608 -3.9519439 -0.7204908 -2.471084 -0.5068929 0.8459422 5.6354623 4.423807 1.1536028 -3.486031 -5.5665855 2.8941283 2.990866 2.097208 -5.53338 1.4147682 -1.73782 2.3342414 0.64347154 -4.348825 1.946596 5.532105 -5.9052873 1.2848305 -0.4402635 -6.2410207 0.028163359 6.2747045 -4.7249618 -1.0196369 1.4214194 -5.178445 0.77582645 -14.499723 1.0735433 -3.3438134 -1.862429 -3.298773 4.722962 0.98880786 3.0982618 -2.3512707 -2.8476381 -0.439118 -0.98655206 6.302715 0.2575284 -3.5895486 1.0230908 -1.0628757 -6.60007 -0.039943136 -1.6008204 1.7267113 3.181536 5.0486665 -2.551945 -4.5985227 6.2025685 3.6438894 3.4944332 1.5325181 0.99063456 1.6366404 -1.6574926 4.7818418 -6.036799 -6.695728 -7.1693406 0.66385424 -4.5485015 -3.9823287 -3.2161996 3.8813365 -0.9106763 -1.7722468 -3.7484252 5.290731 -0.47183144 -3.4382977 -3.9660416 3.3599775 6.009634 0.4841591 7.240779 -1.7844715 -0.26348472 5.3482785 -4.1693087 -4.0026674 -3.7261071 -4.3654065 -0.25063065 7.323696 3.489257 4.4772954 -1.2396528 4.130944 4.7505074 7.0562057 3.6227233 5.1879573 -0.35367176 5.07453 -6.716538 3.395536 0.2914292 4.3177347 4.4886513	Cetylpyridinium chloride is a pyridinium salt that has N-hexadecylpyridinium as the cation and chloride as the anion. It has antiseptic properties and is used in solutions or lozenges for the treatment of minor infections of the mouth and throat. It has a role as an antiseptic drug and a surfactant. It is a chloride salt and an organic chloride salt. It contains a cetylpyridinium.
25244444	7.124844 14.741953 2.200643 -1.4248374 5.1095977 -15.835134 -3.2667413 11.793918 8.956575 7.2368126 9.836143 -9.206019 -3.9840174 10.719767 4.6992545 -3.536384 2.3784227 -0.1316031 -19.654377 8.071339 -12.110449 -9.532644 -14.847348 -3.3158774 -11.131957 1.9147698 -3.766991 9.236367 -1.8306527 -8.682381 0.22180396 1.7949855 2.4544854 4.8832703 13.618478 0.95289737 2.893351 8.806661 0.4505552 -4.582333 -9.489946 3.0515537 -2.0973291 -5.036158 -8.341105 1.9690989 5.829489 -1.1492618 -0.30325735 0.11707249 13.454349 -5.6550083 7.7490444 5.7862515 10.343606 -4.5108786 -2.1533794 -3.8460433 -9.696454 -6.9583607 3.4210217 -4.1935363 4.259151 6.221005 -2.742119 -0.6882804 2.5680766 0.83935374 4.428492 0.53579736 0.7718204 2.8506114 -12.626128 3.243175 -0.43750373 1.4968143 -12.25353 7.256031 4.0883737 3.146786 -1.8624531 -6.8854833 0.7744954 2.4698727 -3.0609124 0.02359572 11.697882 3.7096028 8.367978 -6.8398986 -2.3943384 -2.628551 3.2087467 -2.6853986 -7.5717893 1.332041 9.984032 -2.6007624 4.079468 -1.5513967 5.8398542 3.4232216 -9.622256 -0.5510488 1.2738218 -2.5215988 3.3774137 -3.4630597 4.73037 12.071947 -10.468708 -2.1528182 -2.4730198 -1.9459227 14.718638 0.23878488 -1.1888405 -2.2317855 12.294995 4.6845436 12.97944 -2.235018 -20.962456 1.154216 8.82698 -13.18484 18.480808 8.942465 -0.76228887 10.936108 3.7829497 3.0305872 -12.71786 10.87655 17.802774 2.4715073 10.089775 -1.3280418 12.917793 10.772379 2.9610066 -2.7531648 1.0923071 8.239214 15.166248 -8.445912 -1.9068613 18.509613 -13.674645 1.695196 11.324757 2.8016753 -18.02866 -3.0050097 -1.6896403 4.1753883 12.736055 13.085544 10.452952 -4.9108076 -4.308667 0.3529624 -16.721357 -3.2880435 2.7831678 -10.17176 18.894896 4.7881274 -8.824122 -2.6824021 5.796498 3.467745 9.818376 -7.059496 0.18373638 -3.9822068 10.806569 2.058412 9.516286 2.8514917 -3.6708994 1.5525851 -1.9656098 -5.1658416 6.7708597 -2.0484345 0.7166428 -3.233927 0.2676549 -4.582788 10.462533 6.028641 0.92727745 -1.6072634 -6.7499614 2.9095995 -0.29054725 -6.053982 -4.864595 -0.77397376 -3.6779525 -6.080544 8.222681 11.031105 6.513514 4.8707094 0.49766198 -4.831533 9.304011 10.030209 1.8551488 2.1028454 -2.3349352 7.6447 -3.8378704 6.7579193 3.22401 6.121748 6.510923 -1.8616829 -3.055097 -13.7922325 -4.721888 3.2041516 -6.1690316 -9.857237 -2.0939357 -4.932169 2.6964073 -5.0294867 -1.3463718 7.9186654 0.6065028 -0.551244 -0.9292963 0.13188723 10.416301 -4.1988063 -1.2492466 -4.555636 3.0138376 -4.872795 -3.4710026 -3.1505392 8.298935 -0.8711809 0.8147197 -2.7114987 0.7487679 -3.8002875 5.1147313 4.4962816 5.5626364 -0.6312443 1.4532652 8.259336 -1.9167919 -13.691909 -4.1800065 -2.409403 -2.8010435 -2.0514722 0.025999725 0.93417275 3.3404372 -4.623196 -0.08614693 1.4700922 1.0646402 -0.6292056 0.92959535 6.726326 8.406717 -5.8946495 15.747139 3.1907575 4.284012 -10.460263 -1.0859623 4.3045344 6.6439667 -8.5837145 -5.3731904 -0.6175667 4.708963 -11.097829 -0.105232075 -7.5971794 1.2380376 -5.052589 5.683126 -1.1153636 7.644037 -6.073348 2.3629599 -7.094756 -5.7382727 5.237531 1.1946182 4.7398815	DATP(3-) is a 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a dATP. It is a conjugate acid of a dATP(4-).
11359451	2.1961315 5.3821583 2.3578131 -6.8713913 1.0134976 -5.299559 -2.9407136 5.2428236 -4.2186127 3.1261575 5.267339 -7.2273355 0.07389119 -3.574753 -2.1316597 -3.2737222 -1.0171834 4.4542317 -9.337275 -0.06571604 -5.306467 -3.551749 0.18434133 -11.253728 -2.3504245 5.6421413 0.70358586 6.7163367 -5.2398934 -5.1876907 1.4787892 -5.2623672 -2.1140585 5.193904 6.1675606 5.310969 -4.646483 12.761484 -1.9881899 6.1351085 -2.8903189 -6.696967 -0.9680425 -2.8714604 -8.505081 -0.3331551 -2.5962565 4.425083 -0.75727564 7.5955396 6.548742 3.7267582 5.0780606 4.652856 4.3873553 -5.940013 2.490194 -0.5032247 -0.09546186 -3.0304477 -1.6966257 -10.343524 2.2522125 11.402284 4.919828 0.3643248 0.5870991 -1.7606475 3.279738 -0.50177425 -0.5999488 -0.6924287 -4.4049134 5.3463635 -2.6665998 0.0994657 -1.8043758 5.9961905 1.3550546 2.024427 -6.6492934 -1.9646573 0.49585563 5.9842925 2.7296538 -0.76611227 4.3422422 4.480451 12.1952715 -5.2321167 2.2888503 5.069342 3.944467 -0.72396773 1.2313281 -0.1502155 1.8376682 -0.15032658 4.790053 6.092599 5.3520236 3.5814078 -4.9450364 -1.5532238 -7.756267 3.8408062 0.76452327 2.2201972 2.449019 7.7593803 -3.7732756 3.7632966 -7.250917 -1.7854855 1.9815967 -0.7931154 -2.3521242 4.065292 5.3569827 7.688432 9.818036 3.6194856 -7.2932177 -1.2795544 3.2013822 -12.272255 6.5150547 9.878183 1.1355858 5.7945166 9.961444 -5.1925535 -4.179858 4.775203 7.4836664 -1.6107588 3.2020307 3.2373352 13.185015 0.052901395 -7.259297 0.66687846 -0.30609882 4.588733 11.37751 -14.360861 -4.361319 10.135761 -7.469787 2.3177688 3.585993 0.51593965 -6.8411484 2.7330332 -4.6912465 3.6798246 6.9139066 10.363943 14.170603 -1.2036676 -9.896447 1.3777354 -5.422058 -6.955882 7.0874143 0.7947145 7.758745 7.6303983 -5.0439005 7.3929358 4.568578 8.54196 -0.76359457 0.30981818 -2.9185185 -0.32252127 13.254826 6.154343 -11.249486 -12.01961 0.75783795 0.722929 -5.5524807 1.9871413 6.5384007 3.8407965 -1.3199351 1.4531333 4.858675 7.863076 2.3492544 11.823568 -2.552505 0.20204523 -0.3368224 0.9355731 1.7823248 6.6995816 4.1180234 1.5714984 -6.0303507 -1.1718985 3.311673 4.4090014 2.00508 -6.8460984 0.29923522 0.40283298 -0.14910969 1.9394431 -3.1788106 -0.8984296 4.54473 -7.8957896 -0.5093731 -0.034221098 -6.627189 -1.8737383 8.9031515 -3.6421068 -2.9444401 5.5435724 -4.4284506 5.703384 -16.920837 1.5661784 -4.571236 2.022631 -6.0035734 6.2634573 0.9283353 2.409695 -4.8169365 -5.1853185 1.2482036 0.47242582 10.848365 0.6647699 -5.2887216 0.1130832 -0.45360208 -2.6608727 3.6249127 -2.7552967 4.888788 2.9244335 1.5692209 -2.0735655 -3.2758725 6.7835507 5.87594 -0.17923513 -1.4237802 1.1491318 1.4818515 -3.7265298 5.6044416 -7.5155306 -5.816814 -2.9015079 1.6085029 -5.8959 0.38607353 -4.3166265 5.4374733 -0.386617 0.41161248 -5.846792 7.1460953 -3.7260265 -3.8442583 -3.0684507 0.6977031 2.0448484 2.8195815 11.225636 -4.210922 -5.316767 6.634669 -2.9271674 -4.779421 -0.94012105 -2.51307 -2.0554333 8.9861965 2.8478487 1.6324877 -1.0591407 6.4601774 4.738609 8.01833 1.8224118 7.57268 -1.1737229 3.5319574 -8.403816 4.083438 -0.98097956 4.5405765 5.5548835	3-palmitoyl-sn-glycerol is a 3-acyl-sn-glycerol in which the acyl group is specified as palmitoyl (hexadecanoyl). It has a role as a metabolite. It is a 3-acyl-sn-glycerol and a 1-monopalmitoylglycerol. It is an enantiomer of a 1-hexadecanoyl-sn-glycerol.
52923866	8.870192 17.13671 4.970538 -12.100462 3.6115582 -12.482529 -11.555897 5.0277953 -17.677198 13.191941 27.33833 -14.427527 8.67562 5.400556 3.0266075 -8.650013 4.5390286 14.040715 -27.427849 4.368811 -5.1559834 -5.7216825 0.91960007 -19.782576 -13.467438 13.662692 0.5633711 25.493383 -11.444408 -14.818349 0.29640773 -12.396947 -8.884961 9.02828 27.054132 15.870533 -3.4800549 26.598871 -1.2278383 11.012124 -0.19339243 -20.058979 -6.783646 -6.99939 -21.59433 5.349358 1.6149814 2.8414428 -4.429782 7.370555 21.172745 8.941597 17.244488 9.495303 11.02205 -16.137484 -1.6965193 -0.062207893 -2.2776425 -10.912042 0.14226817 -22.480848 1.1758819 27.334404 9.013498 3.8486712 3.892057 -3.5398035 12.530045 -18.01788 5.4209056 -2.6060975 -10.796802 8.661334 -1.7389274 8.601227 -10.446358 17.863098 8.203577 7.317276 -9.467337 1.3363175 3.718946 19.735952 3.4297585 -0.91884243 4.4638352 3.4402406 26.97936 -16.622896 2.9998598 8.056353 18.674088 -7.4576087 -6.8974857 -0.18797246 4.783883 0.69396377 9.692783 12.431379 12.099496 6.5962486 -9.949996 -1.7648656 -21.997152 10.803144 1.7312872 -2.237403 11.529786 21.642635 -13.599132 3.4768863 -25.422615 -8.3754015 3.3967383 9.724049 -15.38051 12.819887 14.994159 18.080885 32.188953 1.37988 -2.5001886 1.8745066 18.425089 -46.564728 24.265081 32.33866 -5.344826 24.41621 22.629725 -18.189568 -11.082152 8.191507 18.539394 -5.461815 10.398487 2.100801 27.722439 7.8383355 -9.475061 1.7329845 5.0484896 9.024641 24.542143 -33.320473 -5.935824 26.245283 -19.217072 -1.4061557 3.2991292 -1.9507536 -23.950191 4.334266 -8.4317 7.6793838 2.8913424 23.347698 34.391655 -6.1272283 -21.42612 13.2211075 -9.277976 -13.626013 22.432652 1.3608588 7.369436 23.58353 -9.364485 15.443404 8.736067 20.868052 -1.447354 6.6550574 -1.8356464 2.343563 32.889305 6.6721144 -17.008783 -16.810053 0.81824404 7.3503647 -10.688993 -4.926503 16.514944 6.7659626 -9.377966 -0.17487736 9.414798 15.156855 7.07612 28.860626 0.2975159 -4.636378 3.8335814 8.015684 9.471852 11.1621895 10.5466795 6.327715 -7.3706713 1.1770205 6.1201143 1.4508342 11.156138 -9.728658 1.2793057 -8.911801 5.666228 -1.219867 -11.126111 1.7360923 12.748086 -19.411196 1.5532501 -3.8496242 -0.640998 -7.8987513 19.397087 -8.523418 -8.9192095 18.490427 -13.031798 6.9678636 -36.975796 5.891723 -17.442364 -4.380238 -8.874611 12.095836 11.60851 7.5260563 -4.7040296 -14.325551 7.9792695 0.8667142 25.707289 -5.2634964 -17.568527 -8.996153 -3.9685826 -2.8084798 6.8700237 -8.2919 4.052554 9.748299 -2.2508023 -0.5699546 -6.6704016 24.2951 14.152355 4.884654 0.11858235 2.2600226 8.381855 -8.676798 17.169743 -10.702696 -18.488539 -11.967618 10.817459 -10.502222 -5.4465837 -11.905633 13.783193 1.8325739 10.332537 -10.945321 18.178646 -6.5901947 -12.407538 -4.2921953 3.704997 3.5894725 1.2868855 29.942947 -3.3097239 -4.129698 18.15348 -10.460359 -9.756823 5.762854 -11.158945 2.5174127 17.721415 15.373266 5.886304 -11.232901 12.736334 12.948076 13.725119 6.905989 12.47465 -4.5794425 13.694387 -7.69659 1.9838251 5.6183114 3.9186878 7.5259037	1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine P-38:6 and a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine.
11000892	1.7486966 4.13396 -2.1889303 -0.46084535 -5.9459577 -2.7456393 -0.9701506 -0.6490315 0.7027816 5.127265 5.4954557 -4.9618974 -1.1510684 4.2257223 1.846016 -1.601407 7.359695 -2.0364563 -7.2459273 4.1736116 -2.4660318 -7.0153484 -5.6569414 -0.93523866 -5.781786 0.9258127 -0.708313 8.885288 -1.1447834 -6.705701 -0.36748868 0.09437321 0.6337282 5.6380196 6.908681 -0.0138399005 -1.1542603 2.6307352 -1.2928065 0.569387 -3.8886726 4.401386 7.6591935 -2.9995205 -3.2702725 0.2740795 1.3577123 -0.9488245 -1.6424743 1.2050359 3.9308493 -4.6705737 1.5967729 1.1766338 1.1937176 6.5859895 -1.3076876 2.9666436 -1.8923516 -2.714941 4.135261 -3.5992107 -0.8451788 10.119675 -4.8736515 -0.5931516 2.5671582 3.1485298 0.15338656 -1.0156996 -2.8008332 2.997254 -6.96683 -1.8076875 2.5693648 -2.3530972 -2.1601012 7.1922073 3.1899304 4.1224937 -2.5244846 -2.0057592 -1.2542813 7.530799 2.4572136 -4.6612597 1.1736798 -4.0714927 7.3028455 -3.4812317 2.1502023 -1.9568034 -1.7204696 1.7204108 -2.0893607 4.712013 0.47993675 0.22037694 -3.6819499 -1.8848724 2.9166288 -6.496083 -4.5585375 0.6937205 4.6482925 2.4196353 -2.4464688 -4.34146 -4.0836167 6.6536493 -2.734634 2.7429774 -0.2502131 -2.5886314 5.7518463 -3.0924385 0.38771015 0.11823082 3.317758 6.4154096 -0.9565118 2.0823493 -2.7312357 0.79891086 3.9364548 -6.8107653 6.939267 3.7529604 -2.4466815 5.1944747 2.0232613 -0.04994886 -8.356392 3.0744925 7.361676 1.9161744 2.5171137 1.6302818 8.45067 4.617456 -2.6011357 0.3787276 -0.2884342 3.022905 3.5259113 -5.6849833 -7.376254 5.5953383 -2.1089203 0.5138238 -1.1786747 -1.9871349 -5.6638656 2.209251 1.6284066 0.08084781 4.2095823 3.9257238 4.344067 -3.722446 -4.080122 0.6530203 -4.936906 -1.464938 -6.7385263 -3.4624271 10.894582 4.203432 -5.95967 -1.7324404 0.32651943 3.8800273 1.9646499 0.6135307 -1.0126401 -1.755358 1.7902734 6.5044565 -1.8468347 0.33629385 -1.6805797 0.08820039 -6.799655 -0.95993173 3.7534811 0.33726037 -5.9400244 2.8914356 0.9188128 0.8873694 5.9118404 4.1927056 3.4144058 -4.2078114 3.1908238 2.078664 6.335386 -0.554367 2.6190164 2.5484245 2.1185932 0.41077328 3.3315384 5.370048 3.0563087 2.151662 4.4014583 -2.0163631 1.7958944 4.3772526 1.6575601 0.87965316 -2.1763384 -3.9934497 5.243139 1.2677429 0.060669318 -0.62280333 1.3398784 4.09214 4.5137186 -3.5872035 -2.2822917 -0.12245236 -3.804229 -3.1227593 -2.2932346 0.35657334 -0.7513794 4.1575804 0.62191916 2.704946 0.9859104 -1.5665143 1.2995386 1.8325304 0.3866567 0.83365154 -3.1621742 -5.2934594 -1.1534579 -1.8320005 -4.7635226 2.284021 -4.676712 -3.3054101 -0.7685255 2.4788575 -3.918249 -3.6499991 2.8716786 0.9653313 0.45518145 2.8319046 -0.13730556 4.90048 2.3088608 -2.2088609 1.2601457 -1.1786723 -4.234822 -1.189004 -4.925092 -0.49341816 -2.8576355 -2.8682175 2.6284988 0.042235497 4.252029 -2.0549018 -1.1454736 -0.99820536 -1.2790602 7.165433 4.2623777 -2.7342474 -2.126233 2.3066227 -2.8197165 -4.1231747 -7.8784595 -0.9158625 -0.9328605 1.3250234 1.1872439 -5.355022 -6.5400867 2.425318 5.6453066 3.0630324 5.117928 -4.0622716 9.06447 -0.07816367 -2.265191 -8.4376955 1.7882367 -1.1720345 2.5902748 3.5723267	Hederacine A is an alklaoid isolated from Glechoma hederaceae. It has a role as a metabolite. It is an alkaloid, a monocarboxylic acid and a tertiary alcohol.
53356756	4.980306 25.06221 8.233447 -14.652831 7.0688996 -41.72662 0.8511535 13.538456 6.5434475 11.167552 10.499016 -27.07215 -11.711075 6.826928 1.9945464 -8.511269 3.3984613 0.7760792 -53.234528 16.325508 -23.945433 -30.011992 -14.3545065 -33.390484 -21.820686 22.211868 5.462569 24.100597 -9.355593 -17.96856 4.1404033 -9.257233 2.7941072 25.466616 39.435097 11.841508 -14.189695 41.0522 -4.411996 15.025685 -22.76303 -14.684537 -7.7111473 -6.157042 -28.839743 1.2803515 -5.332594 14.99103 -3.7017784 39.862595 27.898624 4.943902 24.372238 12.628271 34.429977 -15.606071 -0.4587126 10.303369 -6.6668715 -10.853193 3.4846258 -34.648605 9.346822 36.471706 3.332134 1.8907175 3.347825 3.0691113 3.6521091 -13.763074 0.38221043 3.387627 -24.802464 20.83188 -2.4127097 -3.863459 -24.727484 27.047033 1.9551157 6.737456 -25.641348 -16.561262 -4.7087073 17.33981 8.257057 -4.292532 24.590944 11.056558 35.931606 -16.212364 3.8083744 8.362123 11.354462 -0.09208049 -0.0011231154 -4.8979197 18.48907 2.0331886 13.39569 12.262967 26.249693 13.646513 -29.947155 -4.1245193 -3.6388545 11.940956 3.0476444 9.71299 11.299428 25.630203 -23.129578 16.834167 -10.732133 -3.9856324 24.17478 -15.547916 -8.791501 14.469061 28.632427 29.331984 37.353905 12.230842 -38.4135 -5.262096 13.987824 -53.103626 36.571693 35.484215 -15.426733 25.230455 25.085943 -6.083812 -24.154652 28.25949 46.788425 -1.6503979 19.942598 -0.51039743 47.505947 14.898302 -22.33283 2.231901 6.334487 14.934022 53.648415 -38.91221 -20.084175 44.180805 -34.631138 6.8915224 24.007576 5.4362516 -29.80887 10.70611 -12.235315 17.172346 40.313145 35.78044 54.17954 -8.807894 -41.47775 7.5384197 -27.120224 -14.855037 22.513643 -2.0301018 53.287716 25.613003 -23.716217 12.512465 20.440916 37.08577 8.664119 -2.7517653 -8.2811575 -0.4905852 45.72653 26.73496 -28.332829 -27.828848 -12.255493 4.4941845 -23.245674 3.3443224 18.904543 3.831821 5.737884 -11.647255 15.619359 15.859945 14.745221 35.509148 -1.5357368 3.0895038 -0.46344444 15.071348 3.7922025 15.40533 7.819182 3.2257922 -14.149787 -4.874942 17.177134 23.39435 13.838467 -13.958919 -1.8798842 3.0720634 4.668818 16.25611 -1.4446919 -4.1833425 -0.6672932 -19.036705 -8.294951 10.08209 -19.893738 1.6689448 28.247131 -17.479086 -12.343436 4.2647634 -9.167741 21.606712 -40.552074 -12.981046 -24.155548 3.095839 -6.339927 19.883717 1.9309916 8.963714 -10.466265 -3.6069667 -2.713044 0.051199578 39.74572 -0.2994637 -23.569948 -4.110109 -7.0143795 -9.459032 5.0559244 -7.338447 23.744324 9.492516 3.0169837 -16.866838 -9.434489 10.769348 16.294392 1.9707739 -9.444383 15.926586 11.794879 8.459281 9.037744 -37.6303 -22.01626 0.7019466 -6.930442 -17.176561 1.9561768 -9.534768 17.133385 -4.63864 12.846562 -8.927709 27.11485 -9.901163 -9.106851 -4.5136247 2.8287132 -0.9303075 25.038502 42.724392 -12.544009 -23.719217 23.765696 -0.368666 -3.5233057 -11.389274 -7.9258556 -5.4497366 31.831535 -5.3613033 -3.2198832 -9.280535 25.588705 13.629009 19.94658 -5.9454737 35.66316 -4.677496 10.421844 -34.120274 5.6182723 -5.1802125 21.83289 15.90165	Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d20:0/2-OH-24:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(d20:0/2-OH-24:0).
9543102	0.06760627 0.41506606 0.41935974 -1.6865201 -0.052693132 -1.4331712 -0.7028976 1.1654165 -1.0131621 0.57590854 1.1357733 -0.5473423 0.5255058 -1.2833512 -0.58105075 -1.6098331 -0.23316193 -0.51671094 -1.6195042 1.2541726 -2.0925064 -2.4294355 -1.8707579 -2.2797449 -0.72432643 1.0911946 1.8508201 1.0645571 -0.6607231 -2.8209903 -0.52684605 -1.9272366 0.115594566 2.1925342 0.9358984 1.8462137 0.39001298 2.6056426 0.06135423 2.3417687 -1.4090663 -0.4649732 0.20128556 0.16171455 -1.2993429 0.31430575 0.6678641 -0.30568177 -0.2818628 1.5291536 2.098367 0.29088193 1.3845812 1.6493983 1.3961453 -0.2983663 2.048236 0.0954877 -0.9233955 -0.6334369 0.6160583 -0.19706194 1.3667845 0.913127 -0.3450161 0.62811863 0.86367935 -0.29347667 0.51787007 -0.19627202 0.8949504 1.4805114 -2.0373192 -0.19044378 -1.7205328 -0.09175097 -1.2178856 -0.49357042 0.08335327 1.186002 -1.1873751 -1.8983607 -1.0118808 1.2248497 0.66996706 -1.3764051 -0.58738774 1.1101322 0.44068772 0.6943149 -1.0228908 0.6967378 -0.10191084 1.5019964 -0.034021154 0.8779946 0.5205735 -0.3161941 -0.13799119 0.110415205 1.0882034 -0.45352304 -1.4316338 -1.198525 -1.1317055 -0.4375446 -0.78916734 -1.3875558 0.34469113 1.0610113 -1.2114141 -0.9842843 -1.8519727 -0.047388583 1.0537804 -0.9045851 1.2078595 0.38501808 -0.1786314 1.2105173 1.7967234 -0.6991134 -0.45657486 -0.51303244 0.31834328 -1.7184302 1.8875674 1.2747698 0.027627178 1.2702001 1.709769 -0.38197166 -1.3798066 1.4425015 0.9745265 -0.08014231 -0.21425897 -0.68361527 3.8588934 0.533846 -0.41589215 -0.971989 0.22203155 1.5633246 1.768554 -2.6974125 -0.15267847 1.5968596 -1.1020725 0.50871134 0.36446223 0.14862354 -1.7939987 0.11480967 0.30526832 -0.5141152 2.071462 0.6412723 1.2962571 -0.46745038 -2.9694762 0.41840643 -1.1869217 -1.7181658 1.0533799 -1.7781755 1.3000675 1.5257692 -1.6126989 0.28118354 -0.32740408 0.4945318 1.2616769 0.34500602 0.31772652 -0.50147104 1.7422202 2.1928475 -1.0874985 -2.3527653 1.8332343 -0.18791413 -0.5502922 1.0785232 0.95282155 -0.18944061 -0.9118263 0.6279594 0.35648173 1.5607374 1.8341498 1.512153 -0.51163256 -0.08519673 -1.2263291 0.17804447 0.809021 1.0226861 0.48550367 -0.9081528 -1.5379722 -0.5172856 1.0824031 1.9731866 -1.1233543 -0.57338345 0.7573988 1.4228046 0.7515646 1.1660709 -0.4366374 0.07134427 -0.11347834 -0.8054462 1.2218041 -0.014714964 -2.0814047 -0.7935235 0.19144976 0.43686628 0.3895832 0.13666221 -1.1814427 0.8975785 -1.698157 -0.5168878 1.0284891 0.7730203 -1.68082 0.43926167 -1.1842827 0.47288728 -1.9857931 -0.7553309 1.3369346 0.19049741 0.9915928 -0.5045738 0.29183933 0.6460009 1.5699722 0.60850495 -0.021125853 -0.6921814 1.1152649 -1.0095546 -0.18544824 0.79753697 -0.9494202 0.50609964 2.061247 1.0013093 0.20475328 0.62076265 -1.0760037 -0.40864956 1.6850978 -1.3403051 0.16090381 -1.0199956 1.3997923 -1.2452666 -0.082986146 -0.8107629 -0.4964519 1.0249572 0.23169322 0.27279434 1.8228698 -0.44241437 -0.49641055 0.32517278 2.2150283 1.7832962 1.5389539 -0.9958877 0.8223903 -0.067042276 -0.8835838 0.026670486 -1.7028298 -0.52035403 -0.5627049 -0.28265902 2.348137 -0.3247951 0.67111117 0.24879353 1.259941 -0.97122985 3.8271701 0.029927343 2.0786521 -0.99723107 -0.7871198 -2.4904745 -0.7859562 0.49685964 1.7199855 1.3235085	Sarcosinate is an alpha-amino-acid anion that is the conjugate base of sarcosine, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a sarcosine.
53355574	-4.9817333 3.4743183 -2.5485008 -1.5178056 -4.854362 -12.314655 -9.56006 -4.5990915 2.3846872 3.6002607 14.298717 -11.658591 -0.31287798 19.306997 9.095228 1.633897 9.852654 -0.8677691 -21.422176 11.111136 -0.37899902 -10.989863 -2.1330388 -7.022287 -7.088721 -1.767983 -1.7261046 20.158615 -1.0523217 -4.8267326 6.649489 -6.3591833 3.6528056 10.1139145 9.83756 3.1709805 -1.7734218 8.186999 2.0402832 -4.704726 -1.7067156 8.764038 -2.587278 -10.795235 5.3849435 -15.14001 6.3557143 -8.364223 6.0948615 10.991441 11.274595 -8.298692 9.429473 5.9312763 6.6368327 4.4140744 -9.385972 -0.11677172 -7.364758 -4.074366 -2.9708376 -5.8022738 -6.8201427 15.960501 -1.7234735 -4.0788074 6.2701283 2.7914016 5.886219 3.1859536 1.6480423 0.5866811 -8.634594 2.350385 -1.9721928 -4.413598 -20.182371 20.184002 10.552073 11.83885 -7.6661525 -4.0074687 -0.49149182 5.513026 4.3555427 -5.798583 -2.9301093 -9.95019 21.14731 -4.9161735 -6.096102 -0.6850185 2.6262395 2.3485513 -1.1996788 3.28397 7.042528 2.8921614 3.0854194 -4.442551 7.5339584 -14.8512535 -12.418258 -5.044169 2.311825 8.179031 -0.8844768 -14.732691 2.237014 7.2714086 -4.287066 -0.92593735 -9.30347 -2.9023354 10.197252 -5.8219595 -0.5253507 4.029132 7.6687803 6.319997 7.864112 2.1579304 0.4892706 -0.45963222 11.6317005 -20.1673 17.505762 7.270764 -10.225347 8.7552 5.3878827 2.1537998 -17.567488 10.381274 18.451899 8.019683 1.2127593 0.8962274 11.748142 14.775283 -6.838027 -1.356779 -7.8927083 4.1939483 12.26773 -16.525661 -3.259648 3.2307355 -12.48822 2.320424 2.7282796 0.03196089 -21.379404 7.3636518 -0.70523304 3.6984873 11.822205 3.977908 10.805494 -12.248515 -17.85535 4.072177 -2.1507924 -5.448264 10.560147 -4.659833 16.744633 16.465668 -12.556125 -2.8603046 6.273851 12.012335 4.6399484 3.779948 -3.014822 -3.7136705 8.000249 12.561957 -5.2037206 -0.9826749 1.1249064 1.8288693 -12.471607 -5.7756977 5.574772 -6.713109 -12.013267 4.8979506 3.7068138 4.9942656 2.7745984 2.874118 3.9134982 0.88475484 -0.6098979 -2.034064 8.573616 -5.24197 2.927902 4.0200367 3.3576517 -3.4560328 4.9446216 9.800541 1.3303853 -1.4027936 -1.2234972 0.013929188 4.652943 5.857259 -3.1605299 1.5338584 1.1671925 -9.057156 3.7621288 6.3282933 0.6039263 2.7983165 1.0051804 0.11649337 6.0741954 -5.8556895 -8.298165 2.965369 -11.2784 -4.180843 3.3341515 -0.08425045 2.0931718 -0.69786227 9.090795 11.366835 1.6112211 -7.096842 1.2673872 4.381749 -0.41604215 -1.2780678 -8.358351 -5.745953 -2.403443 -3.6863885 -4.5514293 -2.3140182 1.9611313 -2.6293483 5.2478766 -0.4857997 -5.6532583 -4.023088 1.16876 7.6567097 4.7835984 2.1411397 -1.7544712 -0.059693184 3.2585313 -9.301816 0.20533514 -4.1347604 -4.164914 -8.870337 -7.2505646 -0.67561316 -6.9459133 2.4886897 -3.448227 2.1523502 4.222604 3.936825 1.7393663 -11.217031 4.888029 12.151719 11.329702 -3.8891482 3.5199995 4.673509 4.3607874 -2.1813557 -21.790789 -3.3331425 -11.992137 12.249678 9.285494 -6.9156475 4.8429713 -3.5509655 9.981041 1.6077058 5.2180605 0.5219478 14.709811 -4.596084 2.3200972 -12.158522 -1.2334306 -3.8486967 2.4511976 12.698141	Ananolignan N is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a butyrate ester, an enoate ester, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an angelic acid.
3012485	-0.040158536 3.1258516 -5.9824643 -4.1205583 -5.460149 -8.874786 -6.2700486 2.471225 0.7396042 6.665956 11.366179 -10.299194 2.5789747 17.190725 11.027375 -3.0510037 12.2430525 -0.9248788 -18.141356 -0.16536161 -1.99073 -13.116221 -3.0167575 -7.1526175 -0.6592988 -1.926017 2.3269315 19.279915 -2.9068217 -4.549069 -0.26097107 -2.2084258 5.6657248 4.8199115 6.407746 4.514771 1.7812033 3.967601 0.8006326 -7.014642 2.6802216 0.9735341 2.5437825 -15.232369 1.0129586 -4.0506153 7.8409767 -6.239181 3.9404266 9.747325 8.748858 -4.468318 10.101131 9.942297 1.4048119 6.828598 -10.412549 -4.6278367 -4.352103 -4.8979917 4.296486 -5.5586405 -4.4033422 8.509361 -4.2275543 -2.9955854 6.253949 4.993981 1.1740823 5.25101 4.379881 -1.6470784 -8.299482 0.060047343 0.1832071 -6.056661 -9.086655 12.611287 11.948755 5.1240788 -0.71406245 -4.110838 -2.8440866 2.970173 3.597166 -4.0818644 -1.1932602 -8.2334175 11.299001 -3.5276258 -0.28848004 -4.435462 3.1803787 -1.7564853 1.6736523 4.8544726 3.784609 3.3413658 -4.7623405 -4.0006227 2.2119215 -14.393489 -12.848299 -3.4197197 5.753056 5.7833405 -1.3515524 -5.161167 3.4766183 -0.9383341 -6.2167215 -0.3404232 -7.154143 -3.2912624 6.923297 -7.8449774 -0.35365164 -2.3991094 6.533456 14.694477 8.308273 1.4761508 1.08954 -0.6512014 11.072466 -15.247012 11.058598 6.098217 -7.2119083 9.275584 4.8228226 1.2911878 -15.141848 3.1134863 18.185698 7.2986465 -2.036786 1.4028382 12.243801 15.852127 -9.348692 -3.6975474 -3.6486506 9.38362 10.02958 -16.87559 -4.451129 -1.3124406 -13.150098 1.0634063 2.9511106 -5.0604467 -23.953768 6.8347435 -0.7584616 -0.84185374 9.012004 6.364298 5.1159096 -11.115282 -9.0075445 4.5587597 -0.63836354 -9.501042 6.203521 -1.9136353 11.457511 10.69737 -8.320352 -6.7283196 0.18571308 10.383116 5.855205 0.2382665 -3.2355978 -3.7074795 6.456539 7.2339606 -5.2612805 3.8233585 3.982371 -1.3357837 -15.171765 -7.5323677 7.3776164 -3.0514023 -12.237705 5.6818275 1.5046688 3.1021585 4.1620026 5.276648 3.16055 0.046423122 -3.3656607 0.015807703 10.377416 -4.1161838 0.450037 2.5479481 3.679587 -9.64363 4.556168 7.31548 -2.7287834 0.03129919 1.8735428 -7.204165 5.686518 0.5340939 -6.144896 9.6436825 0.19341701 -9.043508 6.286116 0.38474357 2.7125692 2.357979 1.0943042 -2.8625426 4.711855 -6.4456644 -7.752021 1.8411479 -9.074786 -1.494791 5.099532 -2.1134627 4.5838375 -2.9566548 8.028263 9.617584 3.9493082 -6.227588 -0.98246086 0.4234822 -1.688015 -3.0984468 -3.232626 -11.482619 -0.4406282 -4.5934577 -8.203625 -1.260165 -1.535636 -0.24851677 3.4157603 1.5323819 -4.4245396 0.4792825 2.3110578 9.033959 2.3409069 2.3439524 -2.444092 -2.0715563 6.506773 -9.057627 0.94396126 -6.1542306 -2.6733031 -10.559832 -8.546093 4.171471 -11.0914135 4.2843585 2.8387764 3.5603814 4.0118732 4.2016525 4.0425124 -5.8620133 1.3945128 16.526701 8.348472 -1.8971049 4.9056287 10.820839 3.278727 -2.5113397 -20.28634 -0.71825236 -9.647234 7.349514 9.336796 -8.350335 -1.0793877 1.4317845 15.357257 5.707509 4.6355376 2.822394 12.80773 0.9339538 -0.8378495 -9.72856 5.8418336 -2.3851283 3.5937257 6.089337	5,7,3'-trihydroxy-4',5'-(2'''',2''''-dimethylpyran)-8,2'-di(3-methyl-2-butenyl)-(2S)-flavanone is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3', prenyl groups at positions 8 and 2' and a gem-dimethyl pyran ring fused across positions 4' and 5'. Isolated from Dendrolobium lanceolatum, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is an extended flavonoid and a trihydroxyflavanone. It derives from a (2S)-flavanone.
25244309	5.0997114 9.807823 -3.6604707 -22.161875 -9.280907 -8.879164 -7.909963 14.617701 -8.104791 20.491838 19.571152 -12.828854 15.227668 7.9208617 9.090773 -19.934652 10.237652 3.1483312 -30.661585 -14.533608 -1.4713814 -14.771803 -12.52456 -23.131779 -12.466438 -1.508314 6.665987 40.2473 -14.342491 -17.137863 -5.812314 -1.6079412 6.2127085 5.8556867 25.565294 12.410107 -0.0651977 14.153169 -0.22852604 0.6796407 11.357774 -9.071 -0.7191942 -19.878084 -21.861517 10.7211075 2.0151136 3.6319127 -4.8719864 8.985749 22.166998 -10.303035 23.04241 22.554018 16.273582 -9.5362625 -8.126875 -8.76102 -6.020456 -17.597126 14.171436 -16.726553 2.601792 27.334473 -8.5489235 10.131077 8.152822 -9.735673 22.257778 -1.895803 12.672471 11.5002985 -29.960445 6.174348 -8.397359 2.5226312 -18.556812 6.2912335 10.829301 -12.305061 -15.411254 -1.6809492 -8.12414 8.789798 3.5983384 0.48280448 6.6395264 -3.546363 18.131407 -5.667406 -3.5892446 9.74626 24.11966 2.031209 -3.3605616 -0.046380654 18.020723 -0.24602574 11.956831 -3.1619651 10.551061 0.47747755 -18.898003 -11.199615 -15.035352 10.184482 -1.8600737 -6.3675914 16.868698 14.156764 -12.054862 5.43037 -27.805882 -3.4263766 -4.489766 -7.475231 -12.074809 5.935911 15.825265 29.257338 26.3319 3.0217648 16.404388 11.0823765 5.2548585 -40.52577 24.014545 25.11643 -3.099377 23.8598 15.967359 -5.7277246 -24.004078 15.436785 23.963139 -5.4631014 1.4163786 8.297601 46.670002 22.39388 -16.549686 0.30226052 -4.4196243 18.785906 16.800455 -58.586773 -5.1113505 12.44839 -35.397957 5.4293876 -12.406545 0.27873975 -39.700882 13.913479 10.938381 -3.809568 16.119291 32.807095 40.74497 -15.280502 -36.088383 11.644796 -9.03826 -23.429302 8.862128 -4.5263896 4.6083407 25.34385 -21.226252 6.995544 12.593016 27.705616 -2.8195977 8.321885 -15.935091 -10.01311 31.884935 22.486473 -10.191638 -16.163982 -0.50746036 2.349591 -19.61638 -3.508365 20.50323 7.3886104 -10.946593 1.5892186 1.9580361 6.251906 1.291681 35.655014 11.204744 -9.451299 0.3298628 3.6199765 18.982544 1.40869 2.970034 11.532668 -6.9412103 0.13576698 14.20479 15.80832 -1.4730779 -4.9868183 6.581567 -8.598668 10.021248 4.5291667 -17.094048 8.378189 0.5245871 -23.288391 8.999808 -7.5969014 7.7852864 -2.1917117 24.583117 -4.076789 -2.2125263 22.976517 -18.888529 12.050688 -32.47905 13.063205 -9.241619 5.906158 -2.1900902 6.714541 2.296208 8.046693 -11.252333 -15.9081135 9.542931 2.8600104 12.921081 -16.431656 -10.878754 -20.639116 -2.4633768 10.296724 0.9810427 -12.093062 -2.4411604 9.68936 -0.37418792 0.91535693 -7.6463118 21.874819 8.496462 -2.7479546 2.6955914 2.87267 4.970887 -6.7449574 13.571898 -17.128733 -8.41993 -7.7762055 -3.2864885 -26.19729 -10.050102 -0.85025734 4.185753 16.463585 9.109448 8.159652 12.378592 -7.992558 -12.643474 -4.6048975 14.144036 6.0992136 3.2169251 20.506338 -0.7134952 -1.4597714 11.381582 1.1563451 -23.456217 21.969038 -19.417854 -6.0643797 17.63114 -4.8295965 -2.5909917 -6.7179694 25.714716 19.113195 23.511486 10.780003 13.352165 5.548525 0.40932667 -14.915753 3.2764716 13.689209 8.116576 7.2536883	All-trans-undecaprenyl diphosphate(3-) is trianion of all-trans-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an all-trans-undecaprenyl diphosphate.
57339252	-7.6345916 2.600894 -10.59473 -0.21803507 -15.088679 -10.646978 -4.404906 -2.5896924 0.11704607 4.410519 4.7277365 -20.442451 -1.9447501 16.400373 -5.483565 -4.3453608 3.1284385 -3.3436048 -18.309002 5.9532304 -13.956718 -6.8760624 -9.748144 -5.87697 -9.674786 -1.9319675 2.643279 21.932808 -5.767866 -10.473703 7.831704 -13.661536 -5.8193665 13.266571 18.128027 4.5147343 -2.4585788 -3.6328743 -12.302206 2.55889 0.53492427 1.5778117 -1.4267697 -7.799915 -11.817801 -13.072451 6.828521 2.3058274 8.796356 11.535206 14.229875 -0.72627735 6.880574 6.8844256 -2.5831146 -1.7753435 2.5199296 -1.6748195 -4.257024 -6.7885437 -0.5526792 -12.609707 -0.23106366 18.822926 -3.4996 0.2768354 16.30531 12.503333 2.5699196 1.3833336 -6.3248734 4.000449 -13.186959 -5.8060627 2.7743456 -6.2527413 -10.631302 20.416494 9.361447 14.803048 -0.3151685 2.3176308 0.5920453 15.638821 3.9550548 -7.586231 8.011824 -5.1256886 26.297865 -14.370971 -3.5441384 -2.8374052 0.6932196 -0.4330591 -10.050985 16.394905 2.3039246 12.726302 -0.70086926 1.016796 -0.7540416 -9.5212755 -14.201775 3.951071 4.4405003 2.325453 -1.5570228 -0.918036 -9.749654 8.551823 -5.101083 -11.721918 -16.583721 -8.340355 11.266662 -0.7255863 -0.50496244 8.027535 11.480623 11.704004 2.0011635 0.0057576187 -7.988033 4.2216797 8.543142 -16.99218 22.448084 11.934706 -0.7600034 9.743877 18.973421 -3.4049916 -17.709652 6.9081273 16.3017 -2.2011206 8.440412 11.027794 11.025265 9.657458 -7.724746 -4.26983 -8.949893 5.1507506 13.460111 -8.795542 -5.1642823 8.368865 -7.879774 -7.5069504 -0.56184477 -10.220429 -30.621326 9.950525 2.0101976 -13.062115 8.220097 6.814777 7.9191113 -9.428676 -7.9544673 3.6780791 -15.677064 -11.617637 0.9773423 -4.9791574 20.564829 13.178307 -10.396669 -9.973428 -2.3851714 17.203863 9.683961 4.4344144 -10.569535 -10.865823 9.229438 21.105293 -10.787435 -4.445367 -0.17724067 6.408759 -7.222596 -4.2954526 7.7725577 -6.047809 -1.3307911 13.5372715 7.639901 8.343946 3.2518325 8.354338 4.5123034 -2.9315193 4.248827 -0.41522914 6.726125 4.647644 3.6068866 9.430319 2.7056189 -7.308352 3.0240064 12.683376 1.3164952 5.7362275 7.874614 -12.272478 3.0965168 0.24155924 8.477147 -9.003965 1.6626551 1.1067181 -3.035665 10.213968 4.7488985 -0.13766217 -5.139176 -2.4046054 0.865294 -18.215523 -7.950968 1.5143436 -18.526531 -3.9145074 -4.320721 -1.7120419 -9.376218 5.138626 9.309856 5.679853 3.5657694 -2.4104826 10.128126 -3.6292725 6.912498 -2.0267172 -0.9547149 -6.868515 -10.496228 -5.7582765 -0.3269373 -0.20139825 3.1896713 0.006061688 -1.0004816 -1.601858 -10.881736 -7.408892 16.44855 9.229245 -2.0815768 4.518694 -5.5284853 3.0802886 5.107647 -2.4146423 -2.6812823 3.9036603 -0.085809916 -1.967661 -11.956648 0.045046106 -3.9843802 6.204398 3.850329 1.4400387 8.33881 7.254769 6.2507396 -20.802725 -6.593966 5.724566 13.102684 -3.2508595 6.6674414 6.337715 -0.90307826 -9.951865 -22.639624 3.977864 -8.640448 16.51737 15.612074 -3.5154564 -10.282004 0.95136845 13.126976 3.7903643 5.3748145 -0.8380134 23.08688 -15.505627 -5.983965 -22.524857 -1.4863214 -2.9540813 -7.3488708 8.982956	Enniatin A is an enniatin obtained from formal cyclocondensation of three N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-isoleucine units. It has a role as an antimicrobial agent.
23239834	4.4134254 5.5997186 -4.109885 -0.968752 -4.996241 -6.496222 -5.623385 -1.3677211 2.687093 8.711642 6.6381187 -5.5291195 -1.2322806 11.195089 2.61871 1.7297087 10.393553 -2.6297169 -9.545137 6.3860755 -5.407284 -9.2209835 -8.953472 -0.2885804 -7.9000835 1.3855076 -0.015381217 13.791223 0.52401143 -5.1738214 -0.23465328 1.3853573 -0.3036704 5.4187694 9.4468355 0.32962877 -1.5679128 3.836036 -3.054593 0.08786077 -5.436563 3.8073924 9.897825 -1.7350409 -0.3806884 -3.5380576 2.6078115 -2.6076636 -3.1334293 5.542621 5.6190195 -5.7001724 4.6853437 -0.31399736 4.1280723 5.958879 -0.61673915 5.17176 -2.127197 0.52783275 5.766189 -4.1210246 -4.057985 8.4730625 -4.26059 -1.3835964 2.781301 5.1075063 2.1795802 -3.6735017 -3.2794473 2.8182697 -5.6072903 -0.366405 5.781097 -5.6809554 -3.8409963 8.731089 4.9750867 4.105841 -3.4415967 -3.484406 -0.93305236 7.180262 2.065927 -6.535715 4.5965085 -3.7146847 12.38389 -5.1002426 3.802531 -1.2847404 -3.0924377 3.186666 -3.8641822 5.299666 0.19900829 -0.037073277 -3.7640574 -3.6250591 0.39139724 -9.797055 -8.900879 -0.96361005 6.50161 3.340154 -6.8528748 -9.1003475 -5.291079 8.299368 -8.913263 2.1020672 4.043694 -0.3166374 7.445435 -5.7476063 -0.87365943 -0.49409387 5.18108 6.3655167 2.1101737 2.7187963 -4.379413 -3.9987009 7.9984374 -10.269946 9.816373 4.4176936 -4.3117948 9.392718 3.6421607 2.9868472 -9.981337 2.5186715 8.758911 4.0470915 5.5985775 3.6802528 8.403775 8.669134 -5.518507 0.29038846 -0.051814318 5.610248 0.62270296 -4.5899677 -5.9746065 4.5910273 -4.2713623 -0.0288952 -3.4267137 -1.8194876 -7.124567 0.965201 4.4217 -2.076357 6.915255 3.5969431 5.66419 -3.813382 -6.782696 2.6526256 -7.6848645 -3.5405786 -10.291312 -2.6852977 7.945675 2.040672 -7.085392 -2.6126482 0.13558514 3.395144 2.0067108 2.2556357 -1.74366 -3.5744848 0.73932296 8.975139 -1.525515 4.281491 -2.1425598 6.084476 -8.875881 -0.69126004 4.732333 -0.6583779 -3.874085 0.7692022 1.3059331 1.7816854 8.388671 5.486392 6.4467893 -6.1739755 1.4710189 2.3278646 7.7084455 -0.15486322 0.9351642 2.2870643 2.8699145 -0.8676884 5.5473857 6.53995 5.162517 6.081054 3.3172014 -0.96951044 1.9651964 6.0160794 0.07731812 0.05945836 -3.8463411 -4.89306 3.519927 2.8966622 0.24749802 -4.4933405 -1.5021175 1.5065815 4.809606 -5.2732353 -3.9764404 1.270769 -0.11124826 -6.8143606 -0.99266124 1.025223 0.69373846 2.6891263 0.6963938 -0.45139766 4.5796375 -2.5374138 1.6652199 4.7248645 3.562669 -0.301961 -1.1607533 -8.095662 -5.257095 -1.293204 -4.5913057 3.0220814 -5.9644523 -3.1352966 1.1455866 4.9715056 -1.6882731 -4.6965556 3.0423286 1.0702878 -2.8266904 1.5569986 -0.5077953 6.636017 4.726185 -3.222643 2.481874 1.7070965 -7.0678434 1.0298923 -5.0731926 0.8997648 -6.992781 -4.2910366 1.2612284 -1.722788 4.3947697 -1.4223579 -1.8558193 0.012116872 -2.7206 7.458403 7.300006 -1.9861573 -1.7230461 -2.1115756 -2.0752559 -6.6596427 -9.396524 -4.0196347 0.72981775 1.1123167 -0.008886233 -7.9654016 -9.745375 -0.7721803 7.9256454 3.031901 0.8706048 -2.4475424 11.136117 1.643989 -3.0029273 -9.721205 3.166952 -2.546929 0.98846537 4.6800165	15beta-hydroxyprogesterone is progesterone in which the hydrogen at the 15beta position is substituted by a hydroxy group. It is a 15beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a progesterone.
6992111	1.107761 1.2320489 2.0494463 -3.792986 -1.7666568 -4.8226557 -0.41382694 2.5108838 -1.558337 1.8433642 3.2204576 -3.4396884 -0.3157219 -2.3544796 -2.4187467 -3.1458688 -2.584713 0.42889747 -1.7767296 0.45008934 -5.2478194 -3.8303735 -3.4666655 -4.561864 -0.51827973 3.0314417 2.0428865 1.7425206 -0.9444945 -3.608323 -1.8853593 -4.950142 0.17151119 2.8605194 2.4165702 1.3834859 -0.43419343 3.3290813 0.52536136 5.6627526 -2.3504777 -3.7824512 0.36842182 -0.064114526 -3.3194911 1.9554908 -0.11832681 0.83224666 -2.4761837 1.9860536 4.915368 0.17329702 2.5179377 3.0459638 2.469913 -0.7086099 2.2150543 -1.490498 -1.4001456 0.35791057 0.48428714 -1.943149 0.6580077 1.8925086 -1.0674382 1.541504 1.5776728 -0.84582275 1.9865273 -0.9349071 1.3096049 2.1759095 -2.7358382 -0.98261976 -3.4520602 -0.6197474 -2.092084 -0.43892637 -0.71293044 2.2656946 -2.375236 -3.691479 -0.8358354 1.0666645 1.5126746 -1.7890031 0.5284327 4.054136 -0.33667356 1.7708509 -0.5424226 2.3197 -0.5746623 0.6156004 -2.6877124 1.2263622 0.7367017 -0.47987446 -1.2521572 -0.08718335 1.7306728 0.46427548 -2.475314 -2.35112 -2.842627 -0.29855832 -0.23252203 -1.6723034 0.33772528 1.9797152 -1.5998442 -0.99540985 -2.6209524 0.8073312 2.2433121 -0.4769665 1.8464625 -0.28173664 2.7653475 1.9620973 4.278545 -0.85732555 -2.9402213 -1.4216841 -0.30475795 -3.1323915 3.309952 4.685008 0.26954713 -0.20478226 4.045169 -1.0083473 -2.6395624 0.9707492 1.7281302 0.66848177 1.3559023 -0.86982805 6.4455156 -1.125493 -0.85245806 -0.2904262 1.4279155 4.7213774 4.3447695 -4.0026855 0.56875026 2.8301249 -0.725191 1.1380005 0.04950223 1.3869209 -4.4033966 -1.348593 0.7990434 0.22092685 3.9042976 1.9896785 2.7941787 0.5085256 -4.98917 2.0036058 -0.49192125 -3.815523 1.2857809 -4.755668 2.769402 1.7383988 -3.6422906 2.9914324 0.3424545 2.53985 0.17090036 -0.44136116 0.7329784 -1.4683115 4.4000244 2.3903072 -1.3585216 -5.872743 4.1326685 0.61520445 -2.533912 1.2342068 1.5530007 -0.40266517 -2.6729484 1.2812091 1.7237546 3.6493807 3.7507167 6.020688 -0.6213145 -0.92084074 -4.504049 1.1358675 0.6513441 2.2040064 1.0414922 -0.71550184 -4.5359893 0.09248998 1.390051 3.1429322 -0.44146255 -1.5065366 1.9832433 1.0088103 1.6793469 2.4739547 -1.2703196 -0.5912767 -0.43842292 -1.3975716 1.9279397 -0.78354615 -3.8065689 -1.8699157 2.173699 0.547141 0.3531705 2.3054805 -2.3021023 1.7543582 -5.759279 -0.6892731 -0.4192799 0.23152393 -3.6348054 2.30577 -0.91042566 2.1300905 -3.0899985 -1.7540088 2.8189259 -0.5275448 3.8877287 -1.0590914 0.10620189 1.2463785 2.559748 0.17369363 -1.2822533 -1.4589032 1.8526602 -2.2185805 -0.7506364 2.0902233 -2.9800608 1.5458714 3.8272493 1.2513645 -0.6929878 2.3387678 -0.7793318 0.11328596 3.2469647 -3.95637 0.97102034 -1.5237775 1.7285672 -2.5042531 1.4600356 -0.7726822 0.9447156 1.9005702 1.1108412 -0.40362683 4.488969 -1.504115 -2.079388 0.95092857 3.7800028 3.6704826 3.1650095 0.54047644 1.6464615 -0.5004341 -2.3421469 -1.9258714 -2.2585444 -0.28545117 -2.390351 -1.8965209 3.7586396 -0.017846558 -0.018150076 -0.11811264 2.3330305 0.04848498 6.958551 1.7850189 2.2544541 -2.1691267 -0.49497804 -3.4648802 -0.26108658 0.054593295 4.228042 1.7448514	L-2-aminoadipate(1-) is conjugate base of L-2-aminoadipic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-2-aminoadipic acid. It is a conjugate acid of a L-2-aminoadipate(2-).
135471152	0.34459028 3.4349804 -2.5800338 -0.42322725 -1.464715 -2.4208848 -1.5657678 0.8410551 -1.6371961 0.94975805 0.93118787 -3.5130227 0.1794436 0.28542584 -1.2758493 -0.18606049 0.9269633 -0.1177634 -5.1667223 2.9300697 -3.309986 -2.2088454 -1.9811951 -1.9868872 -2.6453562 1.3243319 -1.0502822 1.26978 -0.57175446 -2.318297 0.033619985 0.692192 2.4402041 4.085526 3.3519778 0.73314214 -1.5818151 0.68045074 1.1189424 0.9580026 -2.0097644 0.9559918 -0.3155901 -0.44781908 -2.5683267 0.44043326 0.3884203 0.17479673 -1.629248 1.1902249 1.539669 -0.24889642 0.25854206 0.879847 0.51813865 1.6336519 0.8879682 0.12791592 -1.9086483 -2.0502858 0.41551313 -1.5617906 2.1619332 3.3873796 -3.120245 1.3617374 1.4945353 3.2203977 -0.997721 0.3115114 0.30596483 3.596914 -3.716247 -2.8143497 -0.020499714 -1.7569424 -1.2002012 2.6352825 2.511806 3.9493523 -1.7866231 -2.4421952 0.03094557 4.1038694 1.7625843 -2.5472667 0.69061506 0.35568058 4.112226 -1.6229525 -0.89365405 -1.6308099 -1.6890363 1.520639 -1.9702293 2.9521108 -0.5922157 -2.0190167 -2.0260725 -0.533609 2.2935698 -2.3353758 -2.7937512 -1.6256446 3.0712044 -1.1680322 -0.019413322 0.068342045 -2.1355412 1.9163189 -1.321746 -1.3801209 -1.3282773 -0.13546336 3.76055 -2.1997504 1.335423 0.58626413 2.7551017 3.0466404 -0.20081176 -0.8096983 -5.17045 -1.0031 2.2279646 -2.4756355 5.8532987 2.9366055 -0.9844961 1.5701253 3.4094265 0.53154564 -4.0413938 2.720961 5.5127463 0.028151259 0.9815367 0.041115046 4.5471163 1.6074598 0.10268238 -0.99543023 0.8681208 3.4487798 3.5085428 -1.7687247 -2.9963078 4.357499 -2.417488 0.8775453 0.9186771 -0.0864211 -4.514456 0.029166467 -0.34144464 -0.36666763 5.161836 1.5524447 1.3973405 -2.9375672 -1.6469966 -0.6265123 -3.7074232 -0.9015807 -0.3981275 -4.289724 6.331529 1.8235785 -0.012642644 -1.4089019 -2.7007842 -0.23403054 2.9450572 -0.9366701 1.1226754 -0.8305398 2.1976495 2.3592489 -0.6147473 -0.60115665 1.1189635 -1.6174605 -2.442318 -1.2055371 4.5140324 0.18617265 -0.8404231 -0.17693935 2.4417145 0.49885312 5.603501 2.651367 2.0626953 -2.5851524 -2.0866387 1.3061011 1.8432084 -0.15176538 0.57583165 -1.4286594 -0.19734892 -1.8762171 2.1620305 1.9355116 0.5897054 1.3794045 1.2738101 -1.182331 1.4961876 2.190805 1.1340317 2.8989153 1.102412 1.4166623 4.344732 1.5380627 -0.38988182 -0.20113403 -0.13318464 0.4675477 1.9292625 -4.084513 -2.2472286 0.7067558 -4.533047 -1.2247728 -1.0356233 -2.065872 -1.5176561 0.7113857 -1.4291995 2.294526 -0.062605545 -0.8085444 0.80064034 1.5485457 2.1849942 0.6441382 1.3418565 -1.3608295 0.63305473 -2.7033534 -1.9638274 1.7643573 -1.3582078 -3.057453 0.74388707 0.16645339 -1.253279 -0.20778325 3.4133532 1.1721684 0.031377345 2.584474 -1.0966512 2.8957314 2.9570372 -4.4895897 1.0098498 -0.9974933 -2.4217198 -1.4265902 -2.3064215 1.1225929 -2.104512 -1.1679664 1.5897307 0.7305528 2.7844808 0.79802793 -1.5850421 1.2630259 0.062900245 1.5259652 3.7605042 -2.312757 0.39430094 -1.2585951 -1.7019463 -2.256211 -2.4778845 -3.0268493 0.12757762 1.2155535 2.319656 -4.10868 -1.3720306 0.78215617 1.6588141 -1.3141282 2.8462932 -3.6048148 3.5177503 -2.0402927 -0.5134673 -4.188909 0.9784097 -0.21373512 0.4899964 0.7360672	(2S,3R)-capreomycidine is an L-alpha-amino acid obtained by enzyme-mediated intramolecular cyclisation of L-arginine. It has a role as a metabolite. It is a member of guanidines, a member of pyrimidines, a L-arginine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a (2S,3R)-capreomycidine(1+).
23652731	2.6919081 7.1826477 0.2257388 -6.264575 0.9288972 -4.804675 -9.546557 4.3278713 -7.5644565 2.150397 9.530582 -9.180643 -1.9689441 5.3176775 -0.25306565 -1.2429292 2.952515 3.6861773 -8.324904 4.4219904 -7.3255844 -3.6637838 -6.5351396 -9.090099 -2.2520258 3.1296704 -0.14215085 10.462399 -3.5451334 -5.24677 4.219018 -5.301899 1.1495178 6.5659575 4.8359356 3.803174 -0.14273202 7.549584 -3.2629037 0.90171176 -7.07491 -3.9756565 4.316019 -1.469874 -3.8932524 -2.0244157 4.8474765 -3.2302978 -1.90422 4.8255286 7.8322506 1.1377953 4.378339 2.1688647 0.21269882 -0.13511029 -0.39941093 1.1471456 -3.344302 -1.9697078 1.7421865 -7.749366 0.4806994 10.381718 2.6862388 0.91358376 1.5953649 -0.4333462 2.0537145 -0.3140178 -0.6540479 -0.1096268 -1.2907088 0.84759974 -1.7019272 -0.7570961 -2.1924696 12.547483 5.943623 5.272979 -6.2640653 -5.569509 1.6367797 6.5085287 3.6092417 -5.655839 3.578504 -0.7591805 16.800795 -5.263183 -0.4357 -2.0085516 -1.600273 0.3663224 -3.327277 5.2241983 -2.7632158 0.06726686 -2.6830707 4.384073 2.6352751 -4.1368666 -8.194826 -4.7952957 1.4135786 3.4521768 -2.1733718 -1.1660478 1.0955328 7.1246486 -4.7492175 -1.6665014 -4.656481 0.04429745 9.266652 -4.9632654 -2.9476943 2.6822314 5.752387 8.42753 3.8235607 2.3188078 -7.0784225 0.83586365 7.273962 -12.122817 9.188155 11.505876 0.7677655 4.9854383 5.825535 0.09204686 -11.283636 7.222904 9.563353 1.202825 1.8540037 -1.2598857 8.583585 2.3835762 -2.1539829 -0.12070994 3.6684139 6.857886 8.844394 -9.43915 -4.1494694 8.596864 -7.5402646 1.1020514 3.139654 -1.0739462 -7.4762797 1.9481057 -3.0149028 0.9236079 5.789272 4.260674 8.208004 -5.1341715 -7.305455 -1.2030582 -8.090565 -7.834629 4.035222 -3.8823504 11.745072 6.430234 -2.8726618 -0.11933256 -1.1778655 4.290596 3.6950815 -2.3090503 -2.0478065 -0.61973417 7.736762 6.1014433 -10.620613 -5.5006895 3.398304 0.80212295 -7.6018195 2.8237143 7.1459565 3.1482525 -1.0473022 1.8907485 1.6481041 6.0750074 7.506181 4.080126 0.9907086 -1.4238245 -4.5665 -0.21865179 3.0432003 2.3472555 2.1263793 1.1524686 1.0832324 -2.795493 2.9099123 5.1539907 3.571873 -0.55168396 1.4877567 -0.5840438 0.87804645 4.56777 1.4827791 -0.89328814 2.417373 -3.478705 4.5828776 1.7525449 -3.176909 -4.267336 -1.2029728 -0.48279148 4.7077017 -2.759739 -6.9626293 -3.4074974 -10.847253 -1.3634704 -0.34401464 -1.8110754 -3.9717693 2.8451796 -1.0615675 1.4149001 0.5416036 -2.1013024 2.5386112 1.8392832 2.304978 3.9102716 -3.1608362 -1.5314125 1.1275115 -7.8762426 -5.457504 -0.17055589 1.4801073 -1.599748 3.6624568 0.24280092 -8.501189 3.639454 9.077787 5.7461014 6.4531455 2.2455602 -3.676888 -0.71676755 7.1040597 -5.8617215 -3.8459096 -8.618088 -0.70342165 -4.6345186 -3.6268601 2.0425534 -2.9984982 -1.418433 -2.7613559 -2.6912239 7.506409 2.561029 -2.0847201 -3.4629433 -0.5276501 4.697402 11.419773 -0.8286891 -3.1201706 -0.93159866 -3.0721865 -2.5541875 -10.588026 -3.4863513 -5.0992317 5.7939343 8.750157 -1.9989262 -0.108512774 -2.4750092 7.0738416 1.6122999 5.925918 0.39942873 10.048289 -4.0689673 2.6930335 -10.467232 0.66904044 -1.3894304 1.1461073 6.345272	Eliglustat is a carboxamide obtained by formal condensation of the carboxy group of octanoic acid with the primary amino group of (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pyrrolidin-1-yl)propan-1-ol. A ceramide glucosyltransferase inhibitor used (as its tartrate salt) for treatment of Gaucher's disease. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It is a benzodioxine, a N-alkylpyrrolidine, a secondary alcohol and a carboxamide. It is a conjugate base of an eliglustat(1+).
56927814	-2.231546 6.7827735 -4.143983 -3.0513234 3.4302201 -6.7997065 -8.196987 2.9236805 -1.5654385 3.120062 7.568074 -6.948248 -0.6639734 6.597511 4.155405 -3.527893 0.19497973 -0.22788952 -11.591105 3.9016082 -6.447068 -2.5083601 -0.50023323 -4.1344695 -1.9244783 -0.28968292 -1.2489656 4.6354985 -2.3953047 -3.494517 -1.1864096 1.1240708 2.5606122 8.130657 1.3813901 5.8472805 0.99619377 3.2081447 2.6506443 -3.7782667 -1.3421836 0.9184369 -0.0365071 -1.6719713 -4.584603 -2.056636 7.341706 -4.7142925 -1.370527 6.1314774 4.0487895 2.6343324 5.641417 4.0448275 0.46758795 2.8916907 -4.42562 -1.0356121 -6.1057534 -2.4550495 2.63012 0.38313496 1.644945 0.9545593 -4.3847528 -0.42195943 1.129429 3.1745706 -2.1631737 3.902186 2.6290007 0.26740104 -4.5321045 -0.89836925 -3.299757 0.6950152 -4.05602 6.438514 7.998344 7.6651855 2.0060153 -4.6874914 1.1273034 1.9298121 -2.6801264 -0.33609992 -2.2854877 1.3919883 6.139724 -2.638648 -2.4496698 -6.573781 -2.1467175 1.7430385 1.0234294 2.3909159 2.1368575 -1.5769374 -4.5612173 3.1184385 -2.8329654 -2.4398813 -6.9132285 0.17644414 2.8977356 -0.6407822 -0.51522624 -1.3712311 1.3722507 3.0591295 -9.077689 -2.7389328 -2.916028 -5.6061206 6.6384387 -3.1493568 4.30794 3.8437433 -0.07771922 8.7631035 5.098036 -3.6686368 -7.5372663 -4.451151 8.866122 -1.8626859 10.267276 2.0440664 -1.9125857 3.5965466 4.4794245 -0.66840583 -6.910979 4.0310507 7.1340017 1.4813056 0.12943405 -4.9262886 4.168044 4.8308806 -2.5740469 -3.7071755 -0.48429203 3.192609 7.4933467 -3.5400174 -5.9532027 5.2251735 -7.845793 -0.25840464 9.2824 -4.2957745 -7.3213058 -0.21746024 -1.9568393 -0.85433996 5.195529 -0.5162103 0.35541734 -5.9121914 1.6749872 -2.5053744 -8.281514 -0.07537328 4.385538 -4.4726486 9.300427 2.7263095 -2.0761943 -2.9808626 0.8358605 -3.8724992 7.277639 -3.085589 3.5017004 -1.8314137 4.491081 0.059354752 -1.7109231 0.6331367 3.1583877 1.3485764 -1.398373 -1.2917877 5.403806 2.1532183 -3.4834952 3.2982967 0.7857436 -1.4472004 9.5893755 -0.3919585 -0.938939 -0.699176 -3.4947968 -2.6809268 0.56502986 -2.7504492 -0.31827274 -3.455587 2.3248084 -10.504878 3.8626435 3.9708755 0.5749917 4.195884 -1.1841745 -1.3238579 7.9005036 3.0995815 -4.2074437 9.159327 3.7562423 6.5292964 4.932382 4.3472176 0.13298878 2.8294077 -4.6460557 -1.6412364 1.3084584 -13.306844 -7.0050464 -0.19044945 -4.9311748 -1.7905045 6.0697775 -6.4050617 4.769472 -1.9679983 -1.445053 8.781872 1.6170756 -2.9492795 -1.4417096 2.846043 2.400282 0.5010357 1.7054827 0.76844907 1.3170373 -6.1259923 -2.7165463 0.66157943 -2.6176264 -0.5253706 6.2217865 -1.377398 -2.1830149 0.73204046 1.2927022 4.96655 6.2594976 1.0511495 -5.6462092 -0.14289108 3.53941 -3.5576572 1.7053152 -5.54335 -0.17113516 -1.9859548 -3.6310585 6.3144636 -4.9887495 -1.4666532 -1.9287212 3.83004 0.9549273 5.5528507 1.3049947 -0.10459947 2.1235595 6.950316 11.417289 -5.803846 4.6909323 1.5846918 2.4245749 -0.74774706 -5.3282313 -6.3343153 -0.0690647 7.160067 5.5716863 -3.1709116 4.881672 -1.7196367 3.7334468 -4.2027535 3.0522814 -2.1255436 4.9406734 -3.848793 0.8443056 -3.1292677 0.92302823 3.8940866 -0.21225569 0.6111188	2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine is a diamino-1,3,5-triazine with the amino groups situated at C-2 and C-4 and with a chloro group at C-6; the amino group at C-4 is substituted with a 2-sulfophenyl group. It is a diamino-1,3,5-triazine and an arenesulfonic acid. It is a conjugate acid of a 2-amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine.
54758557	-2.4773793 4.9342475 0.9399233 -1.0163867 -0.9991827 -18.025505 -0.5753083 1.8130472 9.306206 5.9760385 2.4774802 -4.1849546 -6.5811925 5.198424 5.879879 -4.8610578 2.6953757 -6.97559 -18.057465 10.65541 -8.261849 -14.236775 -9.018191 -5.7700953 -5.73091 0.3782637 3.4743156 6.387053 -1.8274013 -5.353 -0.05947693 -4.6373706 1.400854 8.35013 11.133974 2.2714148 -3.5491908 9.095499 0.59998554 1.3631024 -7.7406845 4.486424 1.9183174 2.0987253 -2.2028794 -1.4146651 1.9479883 1.566802 -4.297659 15.685942 9.6094265 -1.8051535 11.399701 4.807567 10.785474 1.5890164 -5.110015 6.412987 -4.5011616 -1.8608994 5.8850493 -6.2968717 -1.4464493 3.8375804 -7.366798 1.8064177 5.4496684 4.748016 0.50165975 -4.153979 2.566506 1.7114427 -8.425898 0.89151084 -2.8568897 -7.1709094 -15.24857 9.277968 3.760327 5.9214835 -6.6263814 -7.1148586 -3.5097542 2.4428055 4.713613 -3.8168273 2.907532 3.879686 8.141462 -1.0373585 -0.9653007 1.4782593 -3.0796998 5.1784005 -3.0468123 -2.6750734 10.037318 0.261024 -2.6725712 -2.2263584 5.0537515 -1.8097665 -12.56914 -0.11903281 6.608069 1.2319974 -2.787094 -3.0432918 1.1651238 2.803624 -9.297477 4.3404193 1.4897004 -1.4207053 12.004964 -5.7358675 -1.1228659 4.028002 7.872965 9.319085 9.9262495 0.37278682 -9.61652 -7.037241 7.7558036 -14.126742 15.053971 6.2023616 -7.8295956 6.552568 3.3208447 4.1896343 -10.617849 13.990616 15.74051 4.1641655 5.995749 -4.433345 13.528397 11.630232 -6.6581864 -1.2708012 1.0228785 3.5246623 19.405897 -7.1232367 -4.9369617 12.319812 -7.7821474 0.16168302 7.0691667 0.4366413 -6.931817 0.4558515 2.0950763 3.0711744 14.975027 5.4377065 13.525908 -2.2732503 -15.003249 1.2893353 -7.880306 1.4469132 5.0852623 -5.0112405 20.50641 5.147094 -13.325752 -0.7568526 8.205931 8.803479 8.63406 -0.06240408 -2.0676658 0.16302115 11.951112 13.666704 -0.8506077 -2.4401598 -4.9393115 5.252926 -9.237336 0.039382428 0.6684823 -2.558685 -1.0837052 -2.7478213 4.4744306 1.415043 6.9919868 5.860233 3.2596548 6.8945327 -1.6836599 2.559964 4.740676 0.91729176 1.0181184 1.2938924 -2.967702 -6.798881 5.963884 13.283087 3.7139275 0.57017624 0.92372245 0.47742903 2.6500149 8.917383 -0.83877736 -1.9043431 -5.6629996 -2.4491167 -2.2352517 5.5918965 -3.5962796 -2.830092 2.401158 -5.24208 -2.5435112 -0.966618 -4.764877 8.48949 -4.509673 -9.078387 -5.174695 4.7715755 2.46089 4.0321817 0.96394145 6.0418873 2.3087664 0.9005552 -0.40339652 0.5154935 8.501396 -1.6326368 -10.838027 -5.2246666 -1.4114174 -2.4959056 -1.8267709 -1.941804 5.739707 0.5357245 4.4824557 -4.0761123 -3.9890597 -3.4640155 3.3598876 4.907195 -3.927031 4.6027 1.3701491 5.035027 1.8898793 -12.115362 -2.0088654 2.4295902 -3.6854696 -5.465667 2.0800629 -1.7823678 -1.1461016 -4.5421147 2.966941 6.3214602 7.5739665 0.30732083 2.2642148 -0.42247868 1.9762492 6.9083223 12.674107 7.162084 1.3279907 -4.474401 6.567628 3.8767152 -4.0379148 -1.6720577 0.9986168 3.2541268 11.626932 -9.796459 -1.888391 -2.589131 10.04809 3.2581298 8.599485 -6.0270224 15.285646 -2.3087656 2.2547867 -13.824241 -1.581644 -3.9886727 8.206301 5.045233	4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc(2-) is a organosulfate oxoanion and monocarboxylic acid anion that results from the removal of a proton from both the carboxy group and the sulfate group of 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc. The major species at pH 7.3. It is a monocarboxylic acid anion, an organosulfate oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of a 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc.
71476884	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Alpha-D-Galp-(1->3)-D-Glcp is a glycosylglucose consisting of alpha-D-galactopyranose and D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a D-glucopyranose and an alpha-D-galactose.
1549098	-1.394794 1.7037773 -1.1067033 -0.63841724 0.24483845 -2.9028387 0.37079626 1.3786315 -1.6830145 1.2479079 1.7450215 -4.182725 0.2898063 0.4331066 -0.7552112 -1.1812 -0.4904822 -0.73221505 -5.2727666 2.6596446 -3.2738435 -1.8804985 -1.643673 -2.9385462 -1.1437874 2.1248267 -0.5679955 0.16027112 -1.83894 -2.0804815 -0.9508938 -0.53493893 1.700324 3.2725792 1.6628027 1.2291489 -1.9202737 2.6729858 1.6434565 2.8819568 -1.0392052 -0.728925 -2.1656682 0.63540477 -3.7408292 0.3858654 -0.23215416 0.627359 -2.3005009 1.6707954 1.5360339 0.94846815 0.5292264 1.6059979 2.1155615 0.8066632 0.3908008 0.53259027 -0.6907615 -1.843862 -0.73223364 -2.1310458 2.6812208 2.5753438 -2.6471014 2.0830173 0.7303499 1.4537182 -0.8046823 1.1471803 1.3226042 2.3606422 -3.0573483 -0.35785523 -1.7186961 -0.81612074 -1.4869828 -0.2239383 0.5538784 2.4655292 -1.7441002 -1.4026603 -0.45356447 2.557916 1.2706493 -1.5172575 -0.086098164 2.487533 1.1805054 0.87206554 -1.3372912 0.20302019 -0.94314444 1.878617 -1.4722846 0.08091846 1.5456393 -1.3586868 -1.1563232 0.8107241 2.2004175 0.9672712 -1.2499086 -0.5743711 -0.5034471 -1.1041813 0.54888904 0.9767967 0.20481816 0.9116783 -1.508393 -0.30299836 -1.8331215 -0.2118271 -0.9132055 -0.31151322 1.2625914 0.30712095 1.6446208 2.0629199 0.94890237 -0.15092584 -3.6214242 -1.827762 0.46760154 -1.1187164 3.6183615 1.90265 -0.910006 0.091101736 2.8726985 -0.41160956 -0.7574935 1.5159199 2.3818135 -0.4609473 -0.00026763976 -0.3917815 4.252854 -0.41388446 -1.1546497 0.37372962 2.0712712 2.9785275 4.7458925 -2.282995 -1.7850438 2.5866282 -2.5115235 0.5986651 0.8981922 -0.84541136 -2.6082067 0.5290155 -0.42646953 1.3088099 2.769963 1.6139714 2.1725764 -0.55585676 -1.6172277 0.87991893 -1.0531431 -1.2506955 1.3491666 -2.3651948 3.9663115 1.7329835 -0.13185686 -0.38536298 -0.76974654 1.2382501 1.7112992 -0.8118853 0.95566344 -0.76690125 5.7273197 1.4465432 -1.9256024 -3.1588006 1.4346325 -0.6110669 -2.332275 -1.2058376 3.4163547 1.6940975 -2.2108376 -1.2749602 3.0912273 0.9081511 4.582162 3.0918038 1.5593613 -2.4317048 -1.9812849 1.5935931 0.24752797 1.1589551 1.2418497 -2.0058012 -3.367375 -1.068979 1.3989184 0.9096644 -0.31057537 -0.88162744 0.46126872 -0.25428975 2.14202 1.6238892 -0.06216208 2.194828 0.41117615 0.52337885 2.2218206 1.3407732 -2.205261 0.84460014 2.4707532 -0.6778444 -1.2509015 0.70192295 -1.7288468 1.7900509 -4.812088 -0.7993039 -1.6194031 -0.5683114 -2.379755 1.8946246 -0.8470066 3.3760405 -1.9105431 -1.7499583 0.8523167 1.1482093 1.7115424 -0.41604763 -0.30741042 -0.80726635 0.8089292 -0.305979 0.31311476 -0.711882 -0.4283998 -1.5402802 0.039098043 -1.2357993 -1.422221 1.1373584 1.745452 1.9801111 -0.78023374 2.7274647 -1.3154938 1.1876574 2.8737853 -4.1277213 0.5439941 0.1802511 -0.43079257 -2.4219663 -0.41866362 -0.59208447 1.1924003 -0.29346523 3.6587992 1.1099584 2.4760783 -0.6108955 -1.6489029 0.95119643 2.1202226 2.090168 2.4192863 -0.06985194 -0.1506127 0.06788595 0.2390385 -1.8812468 -2.6095748 -1.7800932 -1.2672466 0.14106563 3.6237478 -1.2499495 0.90549695 0.7194445 2.0001495 -0.29197517 4.679592 -1.8896333 1.4151274 -1.6406626 -0.4625147 -1.7775617 0.19966643 1.2297987 2.381077 0.7486189	3-sulfino-L-alanine is the organosulfinic acid arising from oxidation of the sulfhydryl group of L-cysteine. It has a role as a metabotropic glutamate receptor agonist, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an organosulfinic acid and a S-substituted L-cysteine. It is a conjugate acid of a 3-sulfino-L-alanine(1-). It is a tautomer of a L-cysteine-S-dioxide.
73323	-0.3685732 9.879505 -0.9406193 0.6688568 1.9048729 -12.960309 -0.34332702 6.905874 8.200805 1.0638387 3.3130515 -8.586391 -2.9836137 12.309415 1.6466209 -2.3897898 3.111855 -0.8811037 -18.664682 7.921209 -7.627802 -8.553201 -9.727793 -3.6354446 -7.805222 0.16475748 -0.75154495 5.06394 -0.25560609 -5.6159325 0.43699357 0.31310302 4.8993316 5.186981 11.207051 2.8623219 1.0685656 5.088743 0.8941181 -2.692132 -3.4262643 2.1460497 -3.046211 -3.4964156 -6.2655325 1.0412638 3.109493 2.1834414 0.6758672 4.5488725 7.962388 -2.5026746 3.8861032 5.280733 6.944039 -3.9131331 -1.0114919 -2.6605854 -5.835889 -2.914823 0.25281584 -1.9313618 4.009124 4.5958285 -5.021922 1.9525903 0.6814167 4.931884 1.2372348 -1.2037656 1.2105522 2.5077922 -7.111739 1.345247 -0.5422023 -0.87065744 -8.054381 7.7481637 2.830929 4.6735873 -2.6362855 -6.670939 1.3499137 3.7570322 -1.6176753 -0.29570958 8.352689 3.3037941 5.3921766 -5.918315 -3.1183693 -1.6992127 2.773929 0.2911136 -3.0419884 0.709133 5.165621 -0.57260287 -0.2538726 -0.8972844 1.8225633 1.2813182 -10.614419 -0.91358685 5.9209857 -1.943981 4.153162 0.5686922 1.0471677 6.7100205 -5.384056 -2.1545284 -1.067853 -2.1588523 9.357218 -3.5391114 0.16115826 -0.7206755 7.942366 6.4713383 7.8417354 -0.2802597 -15.443247 -2.6536202 6.15149 -8.764197 13.874112 5.2179565 -2.121253 8.21481 4.259012 1.8803475 -10.2054615 9.100526 17.892971 2.182179 7.145441 -0.9507515 10.938716 11.754831 0.8100461 -3.3545046 3.2133286 7.237063 14.144854 -3.5526688 -3.6981387 12.53164 -9.546415 0.7814717 8.869691 2.123742 -17.300953 -0.41895133 -1.8807822 2.131054 13.154597 6.347278 8.45596 -6.61665 -6.170625 0.956444 -12.929733 -2.9946423 3.489255 -7.9976134 18.454039 4.5136065 -5.69758 -2.9800699 2.221721 2.0496242 8.552591 -5.964669 1.6411476 -1.8362195 7.89952 2.9318223 3.6221426 4.486829 -2.490057 -0.6336207 -3.031204 -2.0356977 7.006088 -5.27176 0.24582979 -2.3274684 0.59951395 -5.205741 9.273338 3.3658004 1.6849986 -1.7301784 -3.2129984 5.2734756 1.1564207 -3.629508 -3.8081093 -1.0353435 -0.8880638 -5.7173657 6.061399 7.47191 3.600819 4.184719 1.0846506 -4.4450426 4.8231487 5.809351 4.864838 2.8573623 -2.0152419 4.1404996 1.2674783 5.389204 0.59507096 4.163363 1.8915858 -2.947594 -2.866702 -10.083547 -3.5170352 1.5535402 -5.4137053 -7.6720524 -2.9235883 -3.9459321 2.4769785 -4.6473303 -1.0880997 3.7725399 0.17889485 1.9112749 -3.4913073 -1.297431 7.4759474 -0.35303038 -1.2991428 -2.7295935 0.9356893 -6.44652 -5.193821 -1.3129342 5.9882917 -0.8391946 1.9734952 -3.4738262 -0.5089343 -1.2324088 6.431365 3.9958625 0.6369433 2.2039142 0.29412714 5.8089275 -0.18258645 -11.350193 -3.597605 -0.51162565 -3.462959 -4.0337844 -3.113632 3.1885278 -1.6192051 -1.6698564 3.6033072 0.5009743 1.9640827 -1.0445857 2.5038798 3.3764746 2.6360667 -1.9367454 9.878985 5.6260657 2.2724266 -5.37472 0.8204125 0.5578111 0.7604844 -5.680415 -3.516967 0.8098131 5.183084 -7.4205 -2.8456979 -3.4872265 6.15601 -1.3128713 1.2389257 -3.5239947 10.057561 -4.0313663 1.2884651 -5.3818784 -3.0982828 0.25001273 2.4434896 3.5110424	5'-xanthylic acid is a purine ribonucleoside 5'-monophosphate having xanthine as the nucleobase. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-monophosphate and a xanthosine 5'-phosphate. It is a conjugate acid of a 5'-xanthylate(2-).
56927870	-2.4254982 7.614322 -1.9425676 -3.8874037 3.6238687 -8.493793 -12.622143 3.7659523 -4.7129307 3.291586 5.998601 -8.09269 1.448916 8.538607 1.3361228 -2.2568994 1.425228 2.0313945 -12.79516 5.0816913 -6.6445374 -0.36162907 -3.2146041 -8.35499 -1.095387 0.24275288 -1.1703051 6.8024626 -1.5759823 -6.5044727 1.3760437 -1.2592546 2.679069 3.1231732 1.3322043 2.158669 6.225632 2.9593825 0.028869241 -2.8631554 -4.523605 0.5429886 2.3270566 -4.1936736 -5.764728 -3.6885898 7.172688 -3.513145 -1.8236423 1.7393011 8.430597 2.9951596 3.7978125 3.641579 -4.0335565 -1.5400366 -0.6274713 -5.7860165 -4.974087 -2.1624825 -2.4741356 -1.8837613 1.3220834 3.5508537 -0.81885505 2.357366 0.10677918 -2.785751 -1.5997765 5.279496 -1.5260959 4.270898 -1.41293 0.95115364 -5.75093 1.9196992 -2.8473365 4.5636973 7.74115 7.273289 3.3088908 -2.96289 2.8297226 2.3613284 -2.6090648 -3.5997162 5.8715634 -0.29147586 9.779331 -2.2813854 -3.995045 -11.660571 -0.5765784 -0.8366342 1.6772717 2.2902625 0.122360796 -0.091952704 -8.883313 1.7412723 0.28874815 -1.1544324 -4.8423753 -3.9762123 2.8537667 1.942559 0.96119964 -0.63053894 -0.19811991 4.8374496 -3.136833 -5.9993696 -4.580367 -5.4379816 7.3158965 -4.657596 4.400801 4.603199 2.6304944 6.070662 2.8191133 -4.1656427 -7.7252064 0.50496584 8.103248 -4.7156444 7.6822224 8.586258 1.9155377 1.6033428 6.0934467 1.2130463 -9.0708 2.5762362 8.897331 2.0096498 -3.471939 -6.5548587 3.6177354 2.686551 -0.10571928 0.9896521 5.521166 4.4494405 10.406874 -10.173182 -2.7855787 4.0417304 -9.863045 2.2592444 8.83604 -6.48769 -11.001916 2.5577013 -1.3349166 -0.586447 4.031325 3.1295085 1.1865536 -6.3022084 1.0813297 -1.6494637 -4.1202245 -3.4721062 3.649462 -5.317258 14.279857 1.7677937 -0.5723915 -2.554062 -2.8021157 -2.6097054 10.288938 -4.5243735 5.309641 -5.438982 6.344694 -3.728676 -7.593046 -1.9913259 8.208466 -0.13024302 -3.2073243 -2.5093076 8.724563 1.053816 -7.7770143 1.8130502 -0.38262337 0.35843456 13.557744 -2.32589 -4.0186005 -5.5835257 -3.659227 -3.1474962 0.41162387 -0.018169135 0.507056 -1.7648557 5.0497103 -7.850773 2.1198092 0.29834953 2.4425561 2.217701 -0.6566458 -2.8559575 9.591444 2.5895343 0.5797249 8.90279 4.119434 6.055267 5.64361 5.6942005 -3.9587839 6.478107 -0.79886234 -3.360034 4.8955226 -12.750497 -7.969106 -4.555779 -8.31113 2.2837007 5.297003 -3.522692 1.5956471 -0.9968814 0.30360815 11.762564 0.7416023 -2.2170863 -1.0544417 1.3607625 -2.5414317 2.8999524 1.0395029 -0.57555556 2.3230643 -6.8837433 -3.451205 1.017962 1.5168021 -2.1285512 3.732335 -0.23353042 -7.666623 2.4374244 3.2464547 8.162668 8.810244 0.27331766 -6.313322 0.3642233 4.2261157 -7.0605907 0.47096825 -7.0050836 -3.282016 -1.170652 -4.3102365 3.4176738 -6.3245153 -2.701718 -0.8858682 1.6648391 2.410906 1.9978228 3.6896458 -0.88697416 -0.30622953 8.822528 16.543095 -5.6299663 3.3665116 6.367988 -1.9442462 0.4089474 -6.84542 -8.403018 -6.6123686 8.034897 4.5252743 -2.0981948 2.1325831 -3.1097217 3.606056 -1.1162179 4.8778696 3.704262 8.924812 -5.346629 1.220088 -7.090098 0.4317081 3.7619693 2.6202822 4.6617785	4-[(1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile is a triazole that is benzonitrile substituted by a (1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4. It is an organofluorine compound, a member of triazoles and a secondary alcohol. It derives from a benzonitrile.
5479537	3.3598266 5.4787846 -7.7662644 -3.1220713 -2.9474819 -5.3408403 -7.3522077 -0.668627 -3.3827991 6.992439 3.3529537 -7.743722 1.2395205 5.303278 -2.4365869 -2.0703542 4.546111 -6.224215e-05 -4.451588 7.5257483 -2.0014973 -3.2307532 -10.020268 -7.0180235 -4.3395777 0.358674 0.2950498 8.677988 -5.128107 -6.6051245 0.5609766 -0.467838 0.63421035 9.596291 5.610923 2.0294611 -3.5389042 0.3343823 0.09439162 1.4512125 -5.051163 5.5472293 3.4961994 5.4504056 -4.006013 -3.9725273 9.378699 -9.641434 -4.626159 -3.1646464 9.352207 -0.53818667 5.7504077 4.1297503 3.6957805 2.2593246 -0.6796174 -0.00035580993 -3.0241685 -3.2031057 4.755861 -8.762251 -1.7338709 10.343558 -4.767344 4.580319 1.4262054 2.5125113 -2.6154346 4.3586645 1.6329542 5.540994 -11.407616 -6.7748017 -4.496861 -5.3827868 -13.819101 5.665409 8.825254 9.021261 -3.8663003 -7.645743 -1.5614011 8.128096 0.3609391 -0.009176865 3.3969781 3.9985049 17.288437 -5.1930866 -9.732742 -2.627297 -3.162682 10.063593 -9.294422 5.4606414 4.9168696 -3.896349 -1.5227993 2.237287 6.8371696 -10.931887 -11.553479 -2.6342149 3.9199758 -1.6473511 -2.8755105 -6.9082327 -3.8016245 10.401439 -2.903153 0.09190978 -10.410106 -2.133394 6.4223733 -2.4898753 4.199477 1.143223 3.3261316 6.5260897 4.1599264 -7.6170607 -4.205775 -1.406558 9.94502 -9.770206 18.240547 4.436161 1.6937518 10.419737 6.265205 2.169801 -13.10067 11.594407 11.779613 -2.4944792 3.7086143 0.44286492 7.4259353 5.8961253 -4.3160424 -0.8677298 -0.62731206 2.5787163 9.943066 -5.62451 -4.4222326 13.165269 -7.926145 1.0975941 2.9042695 -2.181841 -6.0274963 -0.3222049 1.9479274 -3.9306958 6.404229 3.9626532 5.9730787 -8.600069 -8.804718 -0.76399356 -16.085136 -1.3922403 -0.98718286 -10.110817 18.321522 7.8682227 -3.2850182 -3.8801446 -0.71260023 -1.8367413 13.077253 3.2834852 -0.7717392 -2.5121384 5.3695245 10.690947 -2.908858 1.5177267 2.809227 3.010472 -2.5480056 -6.965357 3.383319 -4.0691032 -3.1475427 4.2658224 0.25475413 0.5928102 16.022152 1.1852877 6.841214 -1.7100745 -7.1559873 -1.5984132 1.8100636 0.09191042 1.154329 -1.0033443 -0.6698961 -11.179311 4.879309 9.980809 2.491937 1.875065 4.338421 -2.2973197 5.706471 5.6948614 3.4143667 -0.67540944 4.731879 6.8267403 4.4185696 8.723273 -4.265863 -1.477499 -0.21282756 0.077722654 7.356685 -8.180766 -5.102481 -3.2542264 -12.12688 -4.9248743 5.702606 -5.5357614 -5.681621 -0.04112298 2.833137 4.2792015 -0.43709517 -3.6762075 1.4470695 6.431605 -0.85177946 -2.0821486 0.7013008 -0.4478865 2.5827017 -9.705329 -3.6065552 -2.285732 -3.2398925 -2.867953 7.885876 1.7993258 -1.6332208 0.4622227 6.7350483 8.481086 1.3645432 -1.1326089 -4.3494487 7.4888644 6.2327027 -6.2387457 2.8996973 -7.8860126 -3.4208946 -4.2913995 -8.067244 -1.5316713 -4.284287 -2.9649858 -2.5359662 7.467258 6.7889514 5.848217 -2.1214814 0.36983895 7.283779 10.314618 7.570547 -9.451708 -0.14119919 -1.8194488 -7.6248474 -3.6628618 -8.93487 -4.253864 -6.578619 1.751938 3.3604991 -4.835484 5.0469913 0.43764722 -0.36861736 -2.5091133 8.066883 -3.6791344 6.6055183 -0.4744549 2.6347334 -13.943024 -0.4463622 4.708677 1.2279379 5.5096917	Cefepime is a cephalosporin bearing (1-methylpyrrolidinium-1-yl)methyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and an oxime O-ether. It is a conjugate base of a cefepime(1+).
5459784	-0.5704008 1.2987882 -1.0924132 -1.259351 -4.267982 -4.5069256 2.1043038 1.8151833 -1.0565467 2.5149655 0.47606876 -2.6379528 0.6181941 -0.42508206 -0.27241996 -1.0647221 4.129954 -0.56571007 -5.9017086 2.847042 -3.0645382 -4.1482954 0.3720789 -5.5394826 -2.6139343 -0.53244936 1.8766664 4.1542597 -2.3384528 -3.3951156 -1.6498437 -0.84481347 2.4621007 5.8397 1.5829005 4.007485 0.81794226 3.0720901 0.614197 5.24199 -2.7960443 1.8450816 0.6472478 -1.2464497 -4.2333684 0.78314126 2.1067498 0.29667166 -1.9516629 3.0244627 2.851951 1.6904352 1.716378 2.4936266 2.7918165 3.3969455 0.49312726 0.67270285 0.595603 -2.3358238 1.9404492 -4.372499 2.6635115 4.547412 -3.3987858 1.3458693 3.4333794 1.1976058 1.6907432 0.85638523 1.7663224 3.8809297 -3.828228 0.7995433 -1.0104613 -1.4953921 -2.7273374 0.7301735 1.1452851 1.9929596 -2.6398404 -2.2502904 -0.39608827 3.297489 2.3846886 -3.6537688 -1.3966503 2.7717953 2.841797 0.53669894 -0.97924906 -1.1037631 0.35384473 3.480907 -0.4583931 2.0848472 1.4078647 -0.8533062 -1.8857527 -0.14892101 1.9867684 -0.20186089 -1.9499594 -2.6935441 -1.0198712 -0.785883 -4.1576734 2.5890496 0.14519092 3.072982 -1.6105853 -1.6508348 -3.4617846 -2.0413635 -1.0983884 -0.85583985 0.8033769 2.7715905 0.6221001 2.918457 -0.45037934 0.38360408 -2.0428486 -2.2331347 -1.2472804 -1.4322122 4.3514333 4.879432 -2.2864609 2.1502488 2.233358 0.21249261 -4.567823 1.8446641 3.9759398 0.3039145 -0.24142674 1.3622627 8.275636 0.1789878 -3.0922787 -0.16636536 0.18191235 3.4715188 6.2556033 -7.224779 -3.4635363 3.170504 -1.5473859 1.9373717 0.5592604 -3.0103538 -4.62332 2.3750188 0.28256196 1.6866516 4.4355855 2.7629662 3.9989033 -0.7783605 -4.1883707 1.1885802 -1.4920108 -2.1915984 -2.0911145 -3.2072184 8.1000595 3.9525995 -2.9575818 -0.18432614 0.8662431 3.0622468 3.06523 1.494421 0.51376206 -1.1127496 6.724102 5.168474 -3.223853 -1.945011 3.4149199 -3.7090502 -4.533107 1.6578348 2.3831224 1.5416119 -3.079653 1.0417366 1.5603778 1.53297 4.8867855 3.2146063 2.9761536 -1.8537339 0.5476757 2.3340962 3.5158505 0.24838242 1.1189604 -1.1193641 -3.9993527 -0.2823702 1.3705441 3.21434 -2.5405471 -0.62252367 1.9826047 -0.49093288 2.9352465 2.3261871 2.622281 1.8052973 0.32853335 -0.29299998 4.521435 0.41806778 -4.237327 -0.8571508 4.4980307 1.1424613 0.034758613 1.39808 -3.0426097 3.2042542 -5.8580165 -1.0177503 -1.8015226 4.1277556 -1.4968104 1.2598027 2.0500638 3.3149161 -2.4625103 -0.10051462 0.18832673 1.0712249 1.773996 0.35345563 -2.7135348 -1.8236061 0.43920374 0.88586515 -1.1167504 0.32677194 0.7902787 -2.3508422 -0.13967419 -0.6813589 -3.9648008 -1.4186282 4.6347523 3.0529 -0.82025504 2.4882343 -2.0802162 -0.3018908 2.6473565 -1.9672247 0.2101202 0.10317603 -0.26071167 -2.2681153 -0.72780436 -1.0840601 -1.0607675 0.03580481 3.2115977 -1.4392346 2.2690988 -2.0711515 -1.0555162 0.79042846 2.313753 3.6345065 3.636177 -0.098799065 -3.4867587 -0.9309136 -2.3624065 -1.2685282 -4.4839463 0.542362 0.08116706 -0.30333364 2.344037 -2.1747549 0.04411868 -0.54754615 2.5437841 0.83488166 6.251331 -2.893619 4.5627275 -3.485286 -1.6833309 -5.3260293 0.09613523 1.1200489 4.8386683 1.8173258	(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid is a 3-hydroxybutane-1,2,3-tricarboxylic acid which has (2S,3R) configuration. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate.
1674	0.6178829 5.715695 -3.7694967 -2.1410437 -0.113770425 -5.814637 -8.18193 3.801565 -3.3746185 2.5126762 6.7038207 -6.4155293 0.47196615 12.442542 5.1775045 -1.5122917 6.7685804 0.8732007 -9.024154 4.578033 -5.3884296 -1.0804033 0.40891844 -5.066502 3.2137132 -0.53944516 -2.3117447 8.842215 -2.4349194 -3.2041512 -1.9498059 -1.4610285 4.8838286 3.2482748 0.043869223 3.6323793 2.4803476 2.1869524 0.052114792 -0.27266747 -1.7959875 3.4840717 3.3222678 -6.228598 0.5262263 -1.6899306 9.448641 -4.233411 -0.13788757 2.9445295 4.443968 -1.36709 2.2775636 4.100163 -3.786818 -1.0265764 -5.45421 -6.6912374 -5.281648 0.513726 -1.9970876 1.8153629 -2.8345308 -0.075452805 -2.6642153 1.725666 -2.1404097 2.4780648 -1.8351529 2.2371738 0.4161494 2.3086486 0.13386047 -1.26 -0.27878904 -2.0844562 -3.82721 8.263711 8.727782 8.311095 2.81387 -3.7878995 0.831154 0.34955543 -1.8245089 -0.97165453 0.7349689 -4.1114216 8.0466 -3.803924 -0.48513356 -7.3451457 -2.349629 0.40071943 1.0125573 3.280073 -1.393598 0.56156015 -7.3508444 0.44663846 -4.547986 -7.5259075 -5.8972716 -1.8225131 4.9526167 0.13759992 0.8166881 -6.920806 2.096371 -0.33323336 -3.5143359 -2.8635337 -3.1828015 -2.288035 9.432544 -5.3815565 4.089486 -0.014674716 2.2912257 7.5910463 1.622725 -0.17838435 -5.6678643 -1.379285 10.208118 -7.068038 3.82706 6.25127 -0.5050888 2.8705437 5.748519 2.5702555 -9.000537 -0.19713467 8.100428 4.2149653 -2.797383 -5.245056 -0.64732134 7.9706435 -3.4741514 -1.8782717 -1.7531184 5.9409337 7.3339787 -3.6294665 -1.5127214 0.79261994 -6.2830286 1.8954827 8.376844 -5.2289996 -14.181218 1.8726095 -2.9626634 -0.74944484 3.144033 -0.057547987 -1.5601467 -8.898322 -0.351319 -1.0297277 -4.890027 -4.232878 4.6818576 -3.4989953 6.680935 3.600018 -2.4144459 -4.101418 -3.0688674 -1.6546888 5.9545226 -1.4615198 2.5184865 -3.1275048 2.043202 -0.10934575 -4.3363323 1.5805391 9.626063 -0.47175723 -5.4802938 -1.592236 3.9090152 -0.974864 -7.2385406 2.746697 -3.8210886 1.2950553 8.384965 -2.7413695 -0.38684836 -2.742855 -7.036654 -2.421451 3.5807266 -1.6084752 -3.4383912 -2.049326 3.8427691 -10.104101 2.3368185 1.7223094 1.387982 4.071462 0.45637763 -3.0068073 7.0931296 3.376466 -2.4061894 7.8404756 0.5144162 2.278229 5.9784956 1.9191775 -1.1181358 2.9546492 -2.6235373 -2.4727907 3.027668 -9.609473 -6.4578223 -5.769683 -6.3847413 -0.32659137 8.14721 -3.219761 1.7193626 -5.0389776 3.5843668 8.929087 3.714402 -2.4579477 -3.7359946 -0.20476371 -2.409354 1.3812512 3.1229599 -1.7174009 0.7292142 -7.646413 -4.3484383 0.26711646 -2.9564126 -2.2071195 4.9868793 2.36786 -4.854502 2.4119067 1.5478861 5.9591513 6.240494 -2.086705 -5.0221205 0.4604032 4.2747793 -3.6556382 2.424787 -8.665756 -1.8073003 -1.6097769 -6.6397123 5.6151037 -10.109349 -1.0814484 -3.3880432 -0.45978078 0.615504 6.5646663 3.847031 -2.5760162 0.87715566 11.011844 10.432961 -5.805103 4.2074466 6.611594 -0.6038347 -2.8988793 -9.599247 -9.629334 -5.8835645 7.6926384 2.3572674 -5.5952706 4.166378 -0.5112399 6.20295 0.19662696 0.605512 2.0187287 7.099908 -3.2400663 1.4588063 -3.9275947 1.6992434 -0.32545304 -0.40661722 4.487362	3-methylcholanthrene is a pentacyclic ortho- and peri-fused polycyclic arene consisting of a dihydrocyclopenta[ij]tetraphene ring system with a methyl substituent at the 3-position. It has a role as a carcinogenic agent and an aryl hydrocarbon receptor agonist.
77910	-1.7562205 4.5151277 -2.0272138 -1.4504069 0.23030618 -3.2425199 -4.9192443 2.9464898 -1.8857937 1.0888805 2.7121198 -3.4435954 0.6862843 5.121419 1.4566408 -1.9523807 1.0214039 1.0790704 -5.7926974 2.4574475 -3.707031 0.9445562 -1.9556061 -2.3682225 -0.9769553 -1.2075096 -1.6330513 2.5861688 -0.7076618 -3.8934073 -0.9329272 -0.42484546 1.8242373 1.5514803 0.7617843 2.2297597 2.8690689 0.39905366 0.5276286 -0.7429192 -1.405979 1.0066457 1.2124748 -1.4800458 -3.4091897 -1.057959 4.3612113 -1.7021085 -0.43654975 -0.57312673 4.661371 0.25521177 1.617736 2.1774611 -1.8367176 -1.3098893 -1.2903026 -4.644052 -3.5831761 -0.52192664 0.06607564 0.3104694 0.47709775 1.0121363 -1.5556096 1.5952053 -1.0930624 0.44366172 -0.8165793 2.1391804 -0.286671 1.812834 -1.1055175 -0.3172471 -1.2392776 -0.08686769 -1.6396831 2.8735673 2.6820123 4.58693 1.3774745 -1.9120498 3.0648935 2.1355343 -2.4790745 -0.5033105 2.5933566 -1.0640826 3.9362345 -2.6875682 -1.7582825 -4.3487225 1.1380769 0.38474604 -0.81579095 1.7736486 -0.73169017 -0.52149767 -3.915823 0.18564296 -3.0156472 -0.9991073 -2.5673974 -0.65184116 2.8896344 -0.73266613 1.870424 -1.9412872 -0.111316524 2.3920262 -0.5014623 -3.5622504 -2.9416108 -2.1245944 3.5996132 -1.4238261 2.6406832 0.61152714 1.7402179 2.736999 0.5641086 -1.5160825 -4.9895096 -0.4969734 4.742494 -3.1282713 3.967166 2.2738805 2.1626136 1.4818056 3.3396041 -0.24707803 -4.61105 1.6855308 5.0335274 1.554004 -0.2749819 -2.763382 0.98427725 3.8236747 0.45288607 -0.44231445 0.94773334 3.4123878 6.244355 -2.1926415 -1.5072808 2.9040136 -3.464116 0.214318 6.299771 -2.9903762 -8.083483 0.7999969 -1.3557404 -0.80059034 2.2238574 0.38811976 0.81257606 -4.960783 0.48069417 -0.6836197 -5.480287 -0.9381977 2.050486 -3.6031713 7.281711 2.4623086 -1.6455107 -2.0604153 -1.291963 -3.1648684 4.70397 -1.3870413 3.2435877 -2.7440097 1.2031397 -1.1476514 -1.6690983 1.1798925 4.355495 -0.19372539 -1.2044511 -1.0376529 3.0010674 -0.72808725 -3.9170532 2.6736124 -1.6505892 -1.4629666 5.8611 -1.6091548 -0.60341144 -2.5475664 -2.5842218 -0.7882969 1.0146377 -1.3182815 -0.59432054 -0.44996578 1.5870724 -5.656663 1.0155851 2.0126958 0.36596823 1.8608524 1.7742548 -3.5526447 4.4484305 1.8594097 1.6656594 4.4426646 2.1838877 3.7589116 3.2314494 1.9540913 -0.70962596 2.7141926 -1.5442824 -1.0725625 2.037095 -8.20089 -3.3204484 -3.03699 -5.098931 -0.2618549 3.260837 -2.905367 0.58891934 -2.8895304 -0.05479539 4.8861127 1.6374562 -0.25108337 -1.3099638 -0.63323957 -1.044956 0.5810759 1.9484378 -0.62314284 0.16690254 -4.888903 -3.6848848 -0.16812459 -0.52116185 -1.5319189 2.5149837 -0.60900843 -3.5259895 0.4155363 3.225496 4.1056676 3.6840234 -1.129135 -2.669546 1.0845442 1.4609427 -3.0986187 -0.72775155 -3.707304 -1.1244727 -0.7320425 -4.419684 2.5714688 -3.947909 -1.4027178 -1.9549072 0.6933305 0.12979794 2.8368516 1.4815565 -0.5276876 0.78391385 3.4903684 5.8936553 -3.4210715 2.706128 2.0146477 -1.039675 -1.226505 -2.9326603 -4.4027486 -3.0470011 3.7255588 2.3077455 -1.944903 1.2294475 -0.82923895 1.5736084 -0.8928846 0.7352501 0.7478841 3.5383441 -2.9156075 1.3051217 -1.9723432 0.52800447 0.9334209 -0.65189254 1.60839	1-phenyl-1H-1,2,4-triazol-3-ol is a member of triazoles and a heteroaryl hydroxy compound. It is a tautomer of a 1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one. It derives from a hydride of a 1-phenyl-1H-1,2,4-triazole.
2773328	-1.539086 1.9238333 -0.9840794 -0.0021794066 0.81048167 -1.3523288 -2.352036 0.54997504 0.013571769 -0.34463316 1.0193043 -1.1686631 0.7840085 1.5027364 1.2750709 0.71262175 -0.13580692 0.8040874 -3.8791795 2.0960445 -2.2916963 -0.61715174 -0.23785865 -0.9303882 -1.3250023 -0.359153 -1.6433709 1.456074 -0.13082606 -1.6201715 -0.61551607 -0.4243154 2.1445282 1.3390003 1.0129296 1.6258196 1.5121694 0.53597444 1.1225008 -0.43590403 -0.39756614 -0.4033138 0.11465964 -1.1991534 -1.1211171 -1.3104807 2.401784 -1.6978543 -0.3031391 0.44742307 1.4458123 -0.24760123 2.2479665 0.9049851 0.42678094 -0.10141148 -1.0687985 -1.3949604 -2.084117 -0.28113255 -0.53780526 0.00661844 0.796995 1.4106548 -1.3410726 0.53827286 -0.55815214 1.0337749 -0.44956446 0.5302462 -0.45915678 2.0804594 -0.5159737 -1.244593 -0.8340717 0.8356724 -0.95810425 1.1605451 1.3153889 2.6479876 1.0387735 -0.040540874 1.5190436 0.75589836 -1.4198766 0.04967296 1.2530507 -0.5523985 1.5354555 -0.55756974 -1.1570497 -1.7756013 0.11340146 0.29180706 -0.16634028 1.0478306 -1.3633776 0.41436622 -1.918699 -0.8162304 -0.7128861 -0.36538896 -1.4720232 -1.3055677 1.8829598 -0.5201171 1.2011092 -0.6085963 -0.6053666 1.5171182 0.09021726 -2.163774 -1.0749072 -1.4986022 1.6511812 -1.0206944 1.5029106 1.0234861 0.931284 1.056459 0.795564 -1.5357552 -2.6256626 -0.27473512 1.8996506 -1.0550097 2.5607383 0.41003278 1.0454063 0.9540871 1.6711005 -0.849918 -2.6809936 1.5972829 3.0539722 1.1819686 0.22814985 -2.2325077 1.5927453 2.5643458 0.32717144 0.4295268 0.5879239 1.3657285 2.2446296 -2.338614 -1.0199386 1.3225312 -2.4775724 0.38049978 1.9901233 0.17086586 -3.528731 -0.19108646 0.55866 -0.91228926 2.209411 -0.47752255 -0.1230424 -2.2966766 0.7317115 0.4059027 -2.2376618 0.025074083 0.72881216 -2.910854 3.3877444 0.86093056 -0.41992074 -0.26229528 -1.3327374 -1.382121 2.1201642 -1.3472193 1.6800069 -1.6736033 -0.44668147 -1.2803541 -0.09678584 0.009571601 1.6920326 -0.39695397 -0.14552882 -1.2018611 2.4552603 -0.64784944 -2.1704247 1.6886859 -1.1396723 -1.1430217 4.7087674 0.4301923 -0.57832325 -0.8484834 -1.1269748 -0.29316226 0.9789752 -1.7519323 -0.5063756 -1.2173684 1.9733514 -3.0974102 2.011386 0.89746946 -0.17532618 1.6799359 -0.19716036 -0.7068169 1.9404764 1.3145504 -0.85309756 3.0227933 1.9932133 1.0850618 2.6573403 0.88329023 -0.72877 0.91738254 -1.4807868 0.083446756 1.6652569 -4.5108557 -1.1461425 -1.2855724 -1.5542638 0.08963397 1.1599581 -3.0475159 2.044443 -1.6301485 -0.18226114 2.2840407 1.5484211 -0.4093939 -0.009150043 0.2761084 0.1735343 0.5288288 0.34160247 1.0048134 0.47672772 -3.317744 -1.6815525 1.0401597 -0.2364727 -1.013338 1.9488684 0.3011442 -1.6963826 -0.5721483 1.054127 0.8824184 1.4832802 -0.76863265 -1.6263874 0.43428433 1.2710104 -2.2831302 0.2364879 -1.1038508 -0.9076215 0.28614768 -1.8594183 1.57741 -2.3516438 -0.6605463 -0.7049782 0.18295701 0.56625664 1.1279385 0.4576993 -0.45434687 0.5793954 2.7057142 3.5930285 -2.4766781 1.9114697 1.3444604 -1.1903837 -0.979356 -1.2080741 -1.9596468 -1.3300384 1.7442641 0.8601617 -1.1808912 0.36966044 -0.5050448 0.3797961 -1.8363705 0.9854731 1.1523356 0.42145848 -1.7285448 1.3981103 0.24860583 0.00607194 1.1063081 -0.07790686 -0.019638576	2-chloroimidazole is an imidazole compound having a chloro substituent at the 2-position. It is a conjugate base of a 2-chloroimidazolium ion.
42640846	-5.9597178 9.918673 -11.900896 1.5365092 -5.7150135 -6.9063635 -5.3582006 0.9073947 -4.247941 3.6239882 -0.7553403 -15.983442 -0.95697314 10.287418 -5.3528748 -1.9514248 1.1623883 3.7958798 -15.620205 2.2415185 -13.836095 -7.252006 -5.8088346 -10.775163 -8.116848 5.4917846 -0.20150304 14.04098 -6.780211 -8.181473 0.20900019 -7.6290474 2.266642 10.50347 11.926242 6.02403 -5.4955034 -1.5784189 -10.352988 2.9829571 2.3551302 -1.2672673 -3.549048 -6.1884503 -12.670375 -10.591718 4.8481336 5.6485724 4.2727885 8.299742 8.491397 -1.2269932 6.400211 8.012057 -0.8734844 -3.0444865 2.993054 -4.0686064 -4.0548205 -2.4284725 -3.06718 -3.7139297 1.8539099 13.361357 -2.7215307 0.4719569 10.306524 12.393738 1.2738276 -2.9550488 -2.511409 9.206034 -12.32573 -6.613997 4.170074 -7.932488 -10.538117 16.521883 10.822582 13.226383 0.79876286 -5.4385095 4.006015 14.531559 1.0741316 -3.6960359 8.130641 -2.7391768 21.86255 -12.066367 -1.2279221 -4.4371667 0.7368286 1.1955969 -8.475536 12.216953 -0.577274 3.7614977 -3.8868666 0.9299751 -2.584196 -6.894132 -14.645364 -1.8938465 12.8223095 2.5621302 0.4359631 -3.947108 -2.8513906 15.404442 -8.826276 -10.478127 -14.244043 -3.8455088 11.3186865 -4.1413836 4.977687 1.4396424 9.121386 13.729025 6.4754224 0.53782696 -15.768546 -3.8485215 13.670442 -19.44287 22.137333 10.564676 1.6828794 13.778979 19.260601 -9.76135 -13.92291 8.053206 19.67754 1.6859972 7.673175 3.3066688 12.561127 11.75883 -6.555471 -5.8405814 -2.6916065 14.142741 15.622237 -8.765005 -4.979838 9.269946 -11.427731 -3.0137684 3.1130028 -5.342706 -29.73999 4.9095497 -0.36796668 -9.1099 15.669372 4.5585194 8.828526 -13.314601 -7.3016753 5.7573333 -18.881563 -8.787878 5.4285936 -5.0254188 17.156404 11.470103 -7.9885073 -9.263057 -5.1409726 12.0894575 7.6200466 -2.9385219 -2.8320622 -11.36926 7.49372 16.240719 -10.834248 -2.5779223 2.9843316 1.808476 -8.377466 -5.8398614 12.329404 -5.754036 -2.4813945 11.074755 10.03593 3.760911 9.748417 12.2741585 4.263715 -5.9549065 -5.024233 2.4572175 6.139691 5.394149 1.449012 2.148833 -1.454035 -12.636215 7.887985 14.987153 1.6975901 3.5774353 3.73901 -9.598652 2.66896 2.0383081 6.5785136 2.0916631 5.144961 -3.8302069 7.8376055 5.2859898 0.2710161 -0.47004506 -4.3373227 -3.3579233 5.3011055 -17.69304 -8.782856 -1.7175735 -20.741158 -6.4174523 1.7522442 -5.342122 -7.164346 -0.75837165 1.6364374 7.5683174 3.188647 -3.268043 3.0916417 -3.5247428 8.303734 0.052603543 4.550739 -3.584261 -2.374915 -9.8615885 -3.775142 1.2162449 1.6638604 -5.2422223 3.9036057 -1.0690823 -3.1837697 0.41789764 17.065403 7.5078483 -4.383053 6.6091876 -7.275237 4.2493095 11.5112705 -10.328127 -3.1535335 -2.4390373 -3.7918315 -7.0637355 -16.409727 2.736303 -8.950373 1.9090645 1.4487412 -0.53774214 8.8661585 4.6343303 1.9223887 -10.93163 -4.8542166 9.509211 10.878099 -4.962259 6.196987 4.505219 -0.7292151 -11.140643 -22.4068 -6.837825 -9.842123 10.541566 16.127386 -7.856764 -7.3244243 1.7093446 17.410803 2.8609319 2.790799 -4.4750533 19.42184 -8.004228 -1.4087179 -14.295961 5.849344 -5.395173 -3.039498 7.2837067	Arenamide A is a 19-membered cyclodepsipeptide consisting of a 3-hydroxy-4-methyldecanoyl moiety linked to the peptide sequence of 5 amino acids. Isolated from the fermentation broth of marine actinomycete Salinispora arenicola, it has been found to block tumour necrosis factor (TNF)-induced activation of NFkappaB-Luc human embryonic kidney cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle. It derives from a (3S,4S)-3-hydroxy-4-methyldecanoic acid.
25203495	0.2600906 0.9392558 -0.03238769 -1.0606614 -0.76967895 -2.3684375 -2.0242257 0.5537536 -0.7854947 0.96127164 1.1819767 -2.3171349 0.7003746 -1.3510131 -2.73346 -2.1344213 -0.5439836 0.6357237 -4.418092 1.417194 -1.1106806 -1.2542502 -2.247532 -2.7375612 -1.1945457 1.3370707 0.014013924 0.69629514 -1.2445946 -3.3642232 0.06281717 -1.6909266 0.38236415 1.7401342 2.6435418 -0.5623178 -0.5808891 2.031594 1.0915561 1.9095666 -1.127313 -1.2054063 -0.7226011 -0.09399095 -2.9637241 0.41973272 -0.09991278 0.27585986 -2.0125978 -0.21480429 3.4597354 0.8330891 0.22282037 1.8525496 -0.39880967 -0.2870908 1.4948232 -0.83976835 -0.7106627 -1.5422213 -1.3260981 -1.5101889 1.5148555 2.636805 -0.99548316 1.8915259 1.3565544 0.15587616 -0.6050851 1.5107104 1.2366168 2.5549216 -2.9312532 -1.1012505 -3.9423215 0.50502855 -1.0409852 -0.7749029 0.17577538 3.147841 -1.5647188 -1.427522 -1.2604483 3.1440446 -0.108842224 -1.6920937 0.6583076 1.9693658 1.0457854 1.2805841 -1.3824693 -1.0887237 -1.6690065 0.9174196 -0.8423176 0.6575259 1.0898162 -1.2427857 -1.3991194 1.4059151 2.9206028 1.0378311 -0.60251415 -0.64747286 -2.10192 -0.30305743 1.3903446 0.083105616 -1.0145719 1.1329005 -0.26148117 -1.0958557 -1.5915431 -0.7655096 1.6457105 -0.03153631 1.5380504 0.7282354 1.460224 1.5937644 1.53432 -2.259491 -1.759966 -0.23280922 0.5305164 -1.2149737 3.1366036 2.45612 0.6452446 -0.07278639 2.9017427 -1.185817 -1.2637286 0.9452156 2.191186 -0.3766718 -0.30251285 -0.6114683 2.9703808 -0.5032875 0.031280763 0.42679787 2.598465 1.5670965 3.220594 -2.514785 -2.0000622 2.6491606 -1.8503927 0.24788487 0.43832108 -0.2810082 -1.1597315 0.15806937 0.8124028 1.2685275 1.3193299 1.8851523 0.14287925 0.7506462 -1.329051 0.5579381 0.22395651 -1.3543426 0.61856836 -3.6816056 3.4117665 1.4363894 0.08183062 -0.10898147 -1.7039565 1.2568786 1.512045 -1.7851117 1.0421282 -1.5092702 3.952265 0.31060475 -2.5078206 -4.1752677 2.2917433 -0.11637733 -0.6543068 -0.8916409 1.7904217 0.7001347 -2.0204446 -0.22599168 2.01356 1.4438405 4.0524554 2.5072477 -0.4714259 -1.5736371 -2.0477219 0.64093274 0.19385825 1.4474816 1.8389852 -1.5490288 -1.5414675 -0.75756395 1.1489837 0.17538612 0.46143538 -1.1181588 0.84164286 0.14589147 1.7639738 0.25178638 -0.36635697 1.4221615 -0.0039740056 0.3378397 2.1698227 1.4954957 -2.2368178 1.3363205 1.8704545 1.0115889 0.5149288 0.5068519 -1.259504 0.20821837 -3.7357628 0.82026815 -1.488186 -1.22695 -2.0538929 2.4408062 -0.8592108 3.4242709 -2.262399 -0.69976056 0.62694645 0.60705626 1.3253323 -0.46601397 -0.0064404737 -0.5048176 2.6336024 -1.3550967 0.059940334 -0.62794966 0.492549 -1.2752147 0.15716994 -0.092447184 -1.7604543 1.3901061 1.5273478 1.4335476 1.1278818 1.794844 -0.93536854 0.8700983 2.4339461 -4.269937 1.6603137 -0.8207379 -0.16181332 -1.3433604 -0.17056179 -1.6385454 1.590792 -0.17022619 2.6093664 1.7072482 2.7128315 -1.7281398 -0.7641291 0.24465838 2.0605128 4.3870473 3.602293 -0.50826406 1.206536 1.6375465 -1.4525893 -1.4468288 -2.3864648 -2.7073574 -3.5583527 -0.5397576 2.5233343 -0.230236 0.25279623 -0.40571204 1.0287364 -0.1825504 4.8199277 1.1437864 2.4508357 -1.3358562 -0.23681033 -2.8633716 -0.70031464 1.764597 3.057543 1.5212111	3-cyano-L-alaninate is the conjugate base of 3-cyano-L-alanine; major species at pH 7.3. It is a L-alpha-amino acid anion and a cyanoamino acid anion. It is a conjugate base of a 3-cyano-L-alanine and a 3-cyano-L-alanine zwitterion.
5742590	5.898919 8.322287 -0.113749 -5.287677 -5.3767333 -15.613835 -6.3379197 -2.0687084 4.802775 10.620703 6.185596 -12.119471 -5.2261763 15.327655 3.7889392 -0.4939751 9.4275055 -7.731111 -18.798033 11.767594 -13.327621 -14.204686 -14.256035 -5.496437 -15.272722 4.42773 1.8191515 20.524132 -1.1584922 -8.810608 3.0655177 0.9493293 -2.7775917 10.780764 20.933424 0.5078848 -5.397939 8.460659 -6.9198565 1.5549765 -9.899914 1.6195133 9.9260435 -0.44971225 -3.7436087 -4.6336303 3.7921896 1.4533361 -1.7507167 16.875181 9.456101 -5.0944242 9.901459 -1.3277334 9.259867 5.756065 1.9298066 10.120063 -3.6057389 -1.8113118 6.1961327 -13.9110775 -1.3731427 15.982863 -5.5463133 -1.8023975 4.8751926 6.1519475 1.8917447 -7.7079306 -6.036702 6.9576178 -10.388322 -0.18729651 4.0895553 -8.483084 -9.639459 16.027206 3.0189693 6.8070884 -7.1726437 -2.43902 -2.7339532 10.862224 6.198333 -9.649329 10.261863 -3.2896976 19.592972 -7.465529 3.4670093 -3.1767218 -3.4241283 2.2848468 -2.826502 5.951556 0.11861967 4.8627133 -4.6230664 -1.4063878 4.389719 -9.138128 -14.312464 0.47043538 7.9150667 6.3743806 -9.483501 -6.040497 -6.3545556 10.634031 -12.724374 2.4056299 4.2029138 -1.1335423 11.751125 -9.688947 -2.3017917 3.5824707 10.90532 12.566609 9.604508 5.6258965 -9.086209 -2.625109 10.005991 -21.633446 17.979086 10.467752 -10.589088 10.874589 8.56179 1.5566874 -14.983396 8.368702 16.520485 3.6910913 7.4163647 3.964703 16.211975 10.762839 -12.643077 1.5055141 2.056785 7.195714 10.162802 -11.530333 -8.96946 11.145603 -10.736363 2.6532636 -1.0870671 -2.7477088 -12.022846 5.2756624 5.278614 -1.030534 12.302829 10.0014 14.898705 -5.0837693 -14.521255 2.6342907 -10.121523 -7.636949 -9.134842 -3.0488741 19.904757 5.251554 -8.471854 -1.9333832 1.4381416 11.230568 3.0665936 1.9566604 -5.1932373 -3.806052 5.961974 15.744315 -7.0993633 -3.4771369 -5.831152 9.32034 -10.500858 -0.105324835 8.26089 -0.56049764 0.35294765 -2.5535798 5.497303 6.177541 9.608245 11.7847185 5.2065544 -4.697961 3.5968506 3.6429746 7.322001 2.4525223 3.7565894 4.80905 5.6523857 0.09066338 10.641593 14.107359 7.3508253 5.46198 1.7544829 -0.24252966 2.119328 9.516706 0.9700047 -4.7987504 -10.092959 -7.840445 -1.8298295 7.842213 0.3693767 -3.445474 0.95626754 -2.891578 3.2989392 -7.961494 -4.8041434 4.392834 -3.6889353 -11.153785 -9.048387 2.7806337 0.42954117 10.392763 0.22170691 0.6896343 6.2107096 -2.5513756 4.6660466 3.3826954 10.511534 0.740026 -5.385844 -10.499187 -9.178921 -1.6967686 -1.5126327 0.8982143 -0.900603 2.4291499 -1.267262 1.1452322 -4.799616 -6.7606153 4.60903 3.1379097 -4.4271455 5.570154 2.9665563 10.577024 6.386274 -9.585462 -2.1580508 5.526032 -9.196844 0.5849025 -4.409779 0.49041316 -3.111846 -3.919455 5.603654 -1.2528391 10.269733 -2.1218903 -1.4833161 -4.031489 -5.493744 6.3720865 16.513798 3.329238 -0.7475536 -4.4065957 2.7127426 -5.6585965 -10.187326 -4.267662 0.44124576 3.2299223 7.9050627 -10.563568 -14.87267 -3.9494977 15.622682 5.9150705 5.781583 -1.0021873 20.774878 -4.37867 -3.224616 -19.564877 -1.0267651 -4.4915357 3.829188 6.69756	Daucosterol is a steroid saponin that is sitosterol attached to a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has bee isolated from Panax japonicus var. major and Breynia fruticosa. It has a role as a plant metabolite. It is a steroid saponin, a beta-D-glucoside and a monosaccharide derivative. It derives from a sitosterol. It derives from a hydride of a stigmastane.
135397979	1.9716817 3.4585 -4.648358 -3.449746 -4.360396 -2.166303 -4.6769447 0.29457074 -1.5924115 5.7953496 3.652534 -5.0727234 1.321987 10.603775 2.5201318 -0.8622088 4.756241 -2.1130567 -7.369441 2.1172142 -4.31604 -5.0691166 -5.8912816 -3.446966 -4.3249784 0.65239286 0.52160096 12.650652 -0.9115457 -3.8512678 0.7224819 -0.05947271 -0.8720877 4.138678 7.905317 2.5073864 -0.65334105 2.4681447 -2.5314062 -0.14304177 -0.30273652 -0.049840122 4.941582 -3.5912998 -2.2302313 -3.2753491 2.984357 -1.5591954 0.372878 5.35036 4.896367 -2.7738318 3.9477968 2.4716337 2.2700133 1.2574838 -0.0012729391 0.40192518 -1.320298 -1.9186043 1.953596 -4.5036826 -1.2370447 6.0748653 -2.0204387 1.5687021 2.089672 2.370249 1.7256997 -1.9885223 0.562562 3.0690308 -5.909166 -1.8079553 1.3375077 -2.1515691 -3.4335976 6.8779497 5.264911 2.1691315 -3.5327435 0.11649567 0.23896985 6.130694 2.9033918 -4.357051 3.3788567 -4.974486 10.781026 -4.3907146 -0.61976284 -0.79430366 1.1355015 -0.14567345 -2.3992808 4.4342537 -0.17451039 1.6324844 -0.75103116 -0.8242939 1.9038125 -6.9234605 -6.5757375 -1.113104 2.5510807 2.2603507 -3.4560657 -3.018428 -1.5752237 3.9412618 -4.718093 0.12384418 -3.0029213 -2.0637817 2.7670088 -4.529443 -0.75268036 1.4258972 4.6402974 6.7136083 2.6343553 2.5482376 1.280383 0.6249505 3.8507948 -9.822646 7.7996025 4.509924 -2.9551356 5.9520497 6.2887554 1.1495671 -9.104289 1.7185106 6.5285525 0.7124589 1.7220695 4.148585 8.806037 6.8265414 -5.4572134 -0.53396106 -2.6770544 4.62246 0.7590487 -7.400517 -3.2620878 2.6427286 -6.5199776 0.28752238 -4.281961 -3.0465178 -9.635071 4.53635 2.9185503 -4.285364 3.9722092 4.5964184 4.471815 -3.9930763 -5.3021035 2.4737782 -3.9051642 -5.0093694 -3.22107 -1.5547665 2.1760867 3.6257088 -3.1384928 -0.918892 -1.1399093 4.9035892 0.5005326 2.5221553 -3.3356817 -4.188338 1.5844293 7.4804254 -3.0112443 -1.2089956 1.4520836 3.4860196 -4.409149 -0.8902129 3.4116702 -0.6797643 -3.8384628 2.266025 1.0393393 3.3507924 3.6482053 5.668976 3.3860977 -4.11544 0.520892 -0.15391415 4.14119 -0.013629256 2.2083516 3.1888895 2.5189128 -1.0867735 3.3906486 4.235792 0.76929283 2.3545296 1.8256793 -3.032075 1.5819466 2.4411414 -0.74996644 1.2466942 -0.76119184 -3.700376 2.2647624 1.4214262 1.3984008 -1.275213 -0.3199639 -0.8108227 2.2939181 -1.6661769 -3.0152 0.9200392 -4.11128 -1.2134694 -0.6391783 -0.12074342 -1.3076214 1.6007018 1.0644772 0.49938232 2.6204515 -4.0203466 3.6680496 0.99220407 1.4493014 -1.3073559 -0.13651243 -5.5727158 -4.276141 -0.3472164 -1.614291 0.5328269 -3.746305 0.25788477 1.4351233 1.6541306 -2.9015198 -1.4326262 2.2174432 1.6417835 0.9574003 3.0795524 -0.49469244 1.0122701 4.3670287 -1.8940084 0.3351318 0.035713702 -4.269259 -0.66008306 -5.5490117 0.18638487 -5.628513 1.5164272 2.0952907 0.23072353 3.205181 1.664373 -1.8689495 -3.150228 -2.0280325 5.115165 3.1171608 -3.4580772 0.5077518 1.8709161 0.97427136 -4.4821653 -10.152094 0.41625565 -2.3686738 2.298607 2.999164 -5.0236273 -5.341543 -0.19108805 6.2416224 3.4952164 1.3977518 0.82096595 6.8371716 -1.1389779 -3.0275896 -8.431422 1.9502279 -0.3975503 -1.9288597 3.8124583	Isoelisabethatriene is a carbobicylic compound that is 1,2,3,4,5,6-hexahydronaphthalene which is carrying a (6S)-2-methylhept-2-en-6-yl group at position 1 and methyl groups at positions 4R and 7. It is a carbobicyclic compound, a diterpene and an olefinic compound.
24796776	1.6195402 3.2064676 1.1182306 -3.7850559 1.0544343 -4.1312723 -3.8347793 2.9217377 -5.3398376 5.2721562 8.694842 -4.6022425 1.7904804 0.33384475 2.332979 -4.270958 0.9956404 2.864498 -8.178337 1.5338786 -3.8906977 -2.0690248 0.21235909 -6.9418364 -2.239172 2.889217 1.7148651 6.613525 -5.4102526 -4.1344805 -0.9723145 -3.7645042 -2.6060133 4.728143 6.7150106 5.3531384 -1.4806623 7.1191287 -1.3546901 2.8773253 0.6141918 -6.229562 -0.17611675 0.47972327 -6.3268204 1.9935702 1.8434396 0.189745 -2.7492874 4.467332 4.7994485 4.075865 6.0681577 4.6043253 0.705975 -2.9759188 -1.2481424 0.9814745 -0.4970812 -3.6815484 1.7042942 -4.805468 0.08428459 5.7666283 0.89254063 0.8332826 1.7102667 -0.1059362 2.8726366 -4.4395065 2.4897573 -2.767291 -2.7489977 1.392145 -1.529717 0.48195755 -2.8753407 5.899854 4.597884 2.673913 -2.4289606 -0.65879303 -0.14526941 6.70415 0.84098905 -0.6725696 -2.2430959 1.1382662 8.048777 -4.2882714 1.6307247 2.426295 2.7061648 -0.4701296 -1.0269079 -0.23940845 2.756823 -0.78448313 1.5988278 4.358193 -0.017901666 2.4592423 -4.5341377 1.0616475 -4.0447793 3.106162 -0.9192888 -0.84054554 3.4184313 5.05238 -7.5357447 1.4310602 -5.582608 -3.4266963 0.28470218 1.6191474 -3.3757687 4.213504 2.4416013 8.664541 9.959894 0.2237813 0.037019596 -1.7452027 5.672986 -10.648891 6.6765327 6.367533 -1.8128427 7.270308 7.2413187 -5.382302 -2.1901982 3.246358 4.0508976 -3.1958063 3.9614384 -1.157231 7.1417856 3.3720992 -3.4368706 -0.19536695 1.4436207 2.239264 7.159256 -8.245715 -3.6414738 7.3291135 -5.078078 -1.1072941 1.0738589 -2.493119 -3.385275 0.5963453 -1.8320901 0.66414297 1.4494663 3.837389 8.634497 -1.5594838 -6.4727454 2.5127652 -3.6276689 -2.0617409 6.678851 -0.66560453 1.7031466 5.7174416 -4.4223685 2.9043689 2.718034 5.194957 0.36296993 1.748296 -0.5768984 1.5238128 8.769166 4.43706 -5.3638573 -5.3057613 0.44310677 4.1756988 -2.826334 0.79073334 4.665971 3.393347 -0.86573 -0.36277562 3.2682853 4.4026814 1.7470093 8.513194 0.88224256 0.45586017 0.37894815 1.3008828 4.447327 3.0609448 2.6986868 1.0742657 -2.0031204 -2.906125 3.7736514 3.0094218 1.5684195 -1.9278609 0.20381507 -1.3677919 2.0657184 1.1402626 -4.8248367 1.3921465 3.1225913 -5.328738 2.5276482 -1.9585738 -0.07501189 -4.5120635 1.9776604 -2.8047843 -3.250544 5.3454785 -5.146169 3.111319 -9.145269 0.8343346 -3.8018844 0.098938525 -1.5827701 3.4562876 1.3554263 2.7140257 -1.2725538 -1.9077438 1.6392375 0.43813476 6.922571 -1.3669993 -4.5185685 -3.070046 -0.66032785 -1.410859 1.2054969 -1.435523 -0.008724509 3.8984642 2.4414377 -1.2712979 -3.1355 6.7409086 4.769739 1.3765491 0.8557778 1.203637 -0.12333767 -3.6409223 5.7097116 -3.1328614 -4.0662484 -3.7837481 3.6462739 -3.5067666 -1.6036222 -1.5560493 2.1631703 -0.23092955 3.2643807 -0.64502585 5.568061 0.3126749 -1.7970564 -2.6828575 0.70851827 3.9412313 1.3454329 6.235692 0.0929779 -0.3065147 6.4608603 -3.3098397 -5.08522 1.7967093 -3.158259 2.0333092 8.369405 2.5307603 2.8719122 -2.892217 6.10466 4.9850187 6.533306 -0.052349783 4.408323 -0.9210296 2.35076 -2.4065557 1.252989 1.4510179 2.0857255 1.8412355	(3Z,6Z)-dodeca-3,6-dien-1-ylsulfamate is an organic sulfamate oxoanion that is the conjugate base of (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamic acid.
5460785	0.07385552 1.6506975 0.78799784 -2.4349093 -1.2044029 -3.4387157 -0.26973647 1.2046357 -0.6718232 0.7342275 1.7990223 -2.6316738 -0.76725745 -0.9218222 -1.7911048 -1.2592605 -1.4533035 -0.62177527 -3.358108 1.5344528 -2.920982 -2.7720459 -2.0547671 -1.9979119 -0.5950196 1.0914035 0.48868787 0.06274027 -0.556954 -2.4387488 -0.047311172 -2.2557545 0.26251328 1.1012614 2.0454648 0.96245486 -1.0899342 1.9783555 0.43212432 2.781877 -1.3039539 -0.741894 -0.3145676 -0.3341793 -1.7388657 0.99365854 -0.4624447 1.1918283 -1.6800963 1.906635 2.2787423 0.25847405 0.47183824 0.97989583 1.2010999 0.06251219 1.177913 -0.113828495 -0.9901444 -0.8587038 -0.3701708 -1.1934096 1.9749866 1.7089372 -1.626458 1.4855518 1.6342677 0.82093126 -0.38250166 0.29073703 0.5711939 1.8823069 -1.9067276 -0.99384886 -2.1602921 -0.50394505 -1.0450311 0.39845988 -0.5226291 1.5958352 -2.174867 -1.9326075 -0.7014042 0.7031926 1.5250356 -0.8670463 0.5573491 2.4694448 1.0509484 0.6304444 -0.6329355 0.030141205 -1.2789382 0.79253817 -0.8688375 1.1779467 0.59930676 0.021199599 -1.3647801 0.1512297 1.8393571 0.24519168 -1.2955978 -1.3383952 -1.0127832 -1.1958203 0.06837095 0.44031864 -0.075327575 -0.032342814 -0.7916017 -1.1590699 -1.2516812 -0.2421569 1.9665003 -0.75683594 0.99558383 0.35687667 1.6089723 1.3425328 1.3015403 -0.3447397 -2.8849642 -0.5737989 0.103836626 -1.241759 2.1985545 2.8890996 -0.09819496 -0.42117658 2.355866 0.4426867 -1.5239191 1.465934 2.5952437 0.6481884 0.07151851 -0.18752697 4.254782 -0.28835335 -0.6449771 0.123859964 0.81773233 2.0898805 3.9341505 -2.576481 -0.8450795 2.655712 -0.9060782 0.8497802 1.0490083 0.48425633 -2.45113 -0.24743897 0.12531209 0.9630224 2.9485412 1.48133 1.6773864 -0.43058497 -2.1830478 0.20911402 -0.58067214 -2.02613 0.7607681 -2.7810497 3.6384108 0.7443935 -1.1427842 1.161381 0.09167564 1.4835036 0.88584757 -0.51100194 -0.14897154 -0.5033375 3.7915776 2.200245 -1.2572916 -3.3018444 1.4170234 -0.6189525 -2.3344078 0.23433073 1.3230052 0.092226714 -0.4197169 -0.026369162 1.42757 1.1114866 2.5888522 2.7072594 0.5931728 -0.72404325 -1.7828597 1.1701176 0.71112615 1.0042922 0.22276527 -1.2027609 -2.0018816 -0.7277013 1.1185421 1.5519099 0.59594905 -0.54491335 0.92537063 0.16652781 1.1488805 1.4086913 0.066881 0.008714959 -0.61989725 0.30723703 0.5745659 0.74842525 -1.762409 -0.05660921 1.4965163 0.067415476 -0.38248497 0.6411467 -1.1884066 1.9233834 -3.4858391 -0.59782076 -1.1174597 0.069049 -2.0579433 1.091621 0.041449934 2.1231492 -1.5006638 -0.96514916 0.83178437 -0.1409648 1.8080984 -0.38048214 -0.5168252 -0.46586412 1.3278406 -0.4745454 -0.19487174 -0.510299 1.4498657 -0.97718334 -0.7807148 0.43117863 -0.8133964 0.65322983 2.0224466 1.4247082 -0.7700109 1.0378504 -0.31975293 -0.15843835 1.8276231 -2.972205 0.71128684 0.15276544 -0.113580026 -1.9067713 0.90768707 0.12897912 0.9112267 0.37215438 1.4549863 0.8998905 2.258841 -1.1529893 -1.0411756 0.82228994 1.4075869 1.5318005 2.7191863 0.7803371 0.85750663 -0.8626581 -0.87144387 -0.6992833 -1.4399137 -0.9516474 -1.0170543 -0.32692927 2.7625296 -1.4072567 0.49614206 0.43567604 1.6599878 -0.25647745 3.9635587 -0.39775524 2.2486415 -1.6441852 -0.29611516 -2.7873776 -0.67493975 0.23817357 2.1988854 1.1239913	Serinate is an alpha-amino-acid anion that is the conjugate base of serine. It has a role as a fundamental metabolite. It is a conjugate base of a serine.
13472	3.6195142 5.023333 -4.7659073 0.07585889 -3.9908965 -5.2119412 -6.555624 -1.5494219 1.9464979 8.0733795 6.582004 -5.6305156 -1.0321667 12.156201 3.4939356 0.40087038 9.367557 -1.25762 -8.284923 5.822043 -6.3356338 -8.022572 -7.324862 1.2988623 -5.1772995 1.1371979 -1.7862405 12.219459 0.3120045 -5.2912607 -0.42336798 0.8701857 -0.22524026 4.659572 6.9859834 0.8396331 -1.4064231 3.4315116 -3.975283 -0.8638661 -3.3919253 2.8249087 9.787067 -3.605969 0.22856131 -4.206217 3.5439715 -3.6514125 -3.2295666 3.9203146 5.952181 -3.8139243 5.001078 -0.02715037 0.7890521 6.136393 0.08549121 2.7444615 -2.2504332 0.38495886 6.517118 -3.9520822 -4.848453 4.6282253 -2.67612 -1.7459443 2.7855833 5.748527 0.9371187 -1.7614293 -3.9538856 1.3198501 -3.6724684 -1.0017936 5.663993 -5.9850273 -0.47135437 7.9596844 4.797907 5.1666856 -0.8677639 -3.1124973 -0.9036328 6.4959774 1.9426893 -6.5746455 3.6785595 -3.5478678 10.986491 -5.4367347 4.1711926 -2.1160953 -2.7175663 0.8638468 -2.8318605 6.0456123 -1.5545151 0.42540294 -4.8565683 -2.0906758 -2.4792328 -9.57269 -7.875225 -0.26150745 6.623128 2.5412424 -4.6839175 -8.584746 -5.4728236 7.043786 -9.19097 0.48987862 3.7022998 0.25841957 6.4714084 -2.76927 0.09933847 -2.6374118 3.801759 5.170918 2.4065042 1.3557948 -4.295885 -3.304852 8.4492445 -8.482779 7.736939 4.020213 -3.2195702 8.953198 4.76605 2.0334814 -6.99004 -0.23144245 7.2693777 3.886443 5.680227 3.958521 4.3370333 7.24899 -4.737217 0.019374557 -0.115954235 4.870476 0.28495634 -2.0110273 -4.962084 2.119386 -2.3069508 -0.91611165 -1.7805057 -4.6610866 -6.5321937 0.8061675 1.9021283 -2.480272 4.94702 1.7362374 2.4479969 -3.0085745 -2.3909402 2.274114 -7.111093 -3.1497326 -7.1114063 -3.020259 5.8895226 0.3529703 -5.5485697 -3.1811907 -0.82006955 2.4427648 1.8651817 0.78834903 -0.2865903 -4.0202694 -0.8538326 5.180204 -1.8744524 4.8224764 -0.35840398 6.5802355 -7.7045045 -2.5930834 4.8972774 -0.09205025 -5.049157 3.7846289 1.8468747 2.3402984 6.7292247 4.143519 5.404267 -4.891084 0.583691 0.6040189 7.81341 0.27369648 0.3044866 1.7908651 2.0719755 -3.981994 4.268094 5.151662 4.2957606 7.01939 3.0943942 -2.1255918 1.4199038 4.5167027 -1.6061481 2.0989702 -2.158511 -4.323178 4.1298995 0.9765139 -0.4906984 -2.834399 -3.0303502 0.8330811 5.3641477 -8.291854 -3.2869315 -0.5874405 0.8296418 -6.2267833 1.08396 -0.5128385 1.2579336 1.4217387 0.311526 1.665715 5.8135014 -3.334056 0.8444478 3.005982 2.4892898 0.12739119 0.63332266 -8.160157 -5.0522237 -2.6682239 -5.175886 3.076964 -6.753265 -3.273314 1.98369 4.8195667 -2.0227323 -4.882102 2.5355253 1.9735522 -1.6440004 1.7238917 -1.6155633 5.5298724 5.3746123 -1.2835581 2.9664106 0.2841981 -5.651041 1.678765 -5.321518 2.2537866 -7.1851616 -5.4687967 0.27576002 -3.2002819 2.5170095 -0.21645647 0.074499495 -0.56890523 -4.856996 7.389691 7.259965 -3.2331436 -0.60095286 0.28795716 -1.647954 -7.5016623 -9.035514 -5.130464 -0.29437587 3.9575655 1.4099009 -5.9855375 -9.035667 0.936057 7.236248 3.2737532 -0.64062977 -1.1133077 10.176117 0.65674967 -2.2472293 -6.428358 4.1605587 -2.8237522 -0.5816216 4.896779	Androsta-1,4-diene-3,17-dione is a steroid that consists of androstane having double bonds at positions 1 and 4 and two keto groups at positions 3 and 17. It is a 17-oxo steroid, a 3-oxo-Delta(4) steroid and a 3-oxo-Delta(1) steroid. It derives from a hydride of an androstane.
5330	-2.297977 4.4368544 -3.2688332 -2.9725413 3.6258638 -7.120589 -8.025204 2.7285452 -2.6945922 3.4303968 7.111124 -6.5006857 1.3295125 7.4863853 4.661017 -3.6358602 0.42299056 0.05500868 -10.00642 5.04681 -5.2375903 -0.9579587 -0.26925185 -5.243992 -0.8681049 -1.7314153 -0.72575974 5.400612 -4.3839693 -3.5256326 -0.5312712 0.735876 2.1906466 6.2218194 -0.24996272 5.4235992 1.541592 2.6193247 1.6349031 -2.116942 -0.50462854 3.3236146 1.4404032 -0.26364785 -3.4968746 -3.7306519 8.517872 -5.4362245 -1.9709703 3.9970632 5.27635 1.3763961 4.3769417 3.0645757 -1.5754192 0.7277083 -3.341415 -2.775354 -5.11601 -2.2755861 0.8545081 -0.54161286 -0.06662208 0.8920411 -3.7551656 0.61379445 0.1150404 0.96338344 -1.1463535 4.425747 1.4616225 -0.08602054 -2.499541 0.9549506 -3.0778666 0.26035932 -6.585719 5.8585362 7.947458 8.004478 1.7092303 -4.043039 1.188472 1.5194227 -2.136122 -0.38394096 -1.2773739 0.44268033 7.767436 -2.446307 -3.4887784 -6.3422403 -1.0005492 2.0876408 1.2613502 1.0367645 4.113997 -2.7333696 -4.450101 1.9951317 -3.872047 -1.9366791 -5.513686 -0.901909 3.211816 0.8017444 0.07874223 -5.0478616 1.9712062 3.3290067 -7.879059 -2.662493 -3.8907719 -4.243951 5.7850165 -1.8476275 4.6846223 3.0143588 -0.20703837 7.037353 3.0569572 -2.9415722 -5.503971 -3.2700107 8.137821 -3.6695855 8.034764 2.9193387 -0.5806439 3.391865 5.1734643 0.48574173 -5.674213 4.320938 5.544784 0.9912431 -0.68518275 -4.464308 2.5127895 5.3312306 -1.8497834 -1.3980267 -0.25691736 1.9505818 9.173849 -4.8538213 -3.7482975 4.191609 -7.0117 0.52145755 9.383185 -4.8307962 -5.9740806 0.6043814 -2.3738742 -0.24635524 2.403524 -0.03735186 1.6264343 -6.5555334 -0.6046417 -1.9708016 -6.6507254 0.22919405 5.8913484 -4.449142 9.119133 4.0448017 -3.2022429 -3.222456 2.4456656 -2.7589555 7.041578 -0.6597549 3.7053764 -1.8038746 5.8143272 1.078162 -3.011842 0.6456165 5.4653826 1.1637306 -1.9707191 -2.0066671 4.3925276 2.3421307 -4.619483 2.5605345 -0.3128661 -0.20570986 8.437117 -1.9437343 0.61148655 -2.0217226 -3.4021773 -2.6664464 1.4831665 -1.4140391 0.47229862 -2.5688848 0.7578036 -10.433495 2.564877 3.5697978 0.93095535 4.232652 0.35159403 -0.92879874 8.304469 4.5237136 -3.2921638 7.6245627 2.5727031 5.631908 4.114886 4.440649 -1.2812227 4.6639943 -2.8403766 -2.266857 1.2420933 -11.017516 -7.820747 -0.8137755 -5.674307 -1.2814935 7.7222285 -3.3248467 3.406845 -2.1351163 0.2943554 10.635799 0.7089319 -2.7673645 -1.6469171 3.2987812 -0.4239458 0.93325126 1.5254017 -0.3021736 1.4809332 -4.223626 -2.524502 -0.41655684 -2.548818 -1.4178294 6.889373 -1.6821864 -2.6996903 1.3891481 -0.17656568 4.947185 6.3422275 -1.1632171 -6.2581873 0.43236566 2.6914263 -4.1083694 1.0437838 -5.560431 -0.32329005 -2.1984754 -4.0517926 5.7196026 -4.0083632 -2.3876338 -2.51302 3.8243544 -0.22160408 5.8380346 1.5730516 -0.87639046 2.3489342 7.154555 10.456716 -6.2700233 3.8931036 2.7303388 2.7403648 -0.1657772 -5.8173184 -6.7221704 -2.881489 8.12869 5.095938 -3.8842206 6.2452936 -1.1076314 3.8036876 -2.578096 4.6650887 -0.57932115 5.653317 -3.0335171 1.2562939 -3.4898927 0.4654022 2.9858372 0.7040167 2.568232	Sulfamethoxypyridazine is a sulfonamide consisting of pyridazine having a methoxy substituent at the 6-position and a 4-aminobenzenesulfonamido group at the 3-position. It has a role as an antiinfective agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a member of pyridazines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.
90659791	-2.2226024 31.604715 14.443312 -21.751461 -3.7021127 -60.55768 -3.0604844 8.39655 13.007834 19.238026 17.84948 -26.749144 -18.363956 5.66208 8.052974 -10.5186 13.97528 -8.731661 -77.6835 30.488396 -26.56265 -51.779358 -30.229116 -40.238266 -25.002207 22.826345 14.916986 36.364 -8.832383 -30.289068 11.729107 -23.210667 0.8880211 36.99429 55.62676 17.79945 -23.125765 53.548355 -3.5475333 15.303256 -30.827864 -4.7185736 0.40802997 -3.8270104 -29.311918 0.22819202 -8.10647 27.37294 -12.84582 63.18182 37.26072 1.371861 37.59483 19.73436 43.081028 -9.871864 -2.3354652 31.830097 -7.0253778 -15.787695 13.510218 -42.41543 9.415646 47.97292 -7.264024 -0.9377109 18.504143 5.073042 6.637939 -22.70305 2.0521455 9.198115 -40.61098 17.724138 -5.8922567 -11.018467 -43.50314 39.134167 5.7494736 13.683499 -41.987606 -23.428062 -10.090372 25.658052 22.334465 -14.009545 26.694971 14.411169 49.71954 -16.960514 4.0231376 9.281131 10.364314 10.023029 -4.2579656 -2.2930424 23.144312 5.1214013 2.159705 3.896812 38.267307 4.5716133 -46.25379 -9.451162 5.8070464 16.215252 -9.21178 9.88913 9.679225 35.596554 -29.209381 19.428673 -12.920764 -8.680629 41.58749 -25.881948 -19.8488 26.495058 39.36142 40.62209 41.93765 18.366062 -40.209896 -9.128787 32.28669 -75.782745 53.729836 50.695347 -29.969772 34.99337 22.877884 3.6295602 -48.774895 50.700676 69.65055 -1.7785858 15.860631 -3.205754 76.66003 32.725727 -32.048996 -0.777802 10.263364 26.036026 75.67758 -60.775047 -29.030863 63.214554 -45.23642 5.0329356 18.28849 13.405277 -43.687286 18.301119 -2.596819 19.532759 57.966194 49.495117 79.32275 -15.115885 -67.06529 3.1083918 -34.762173 -17.16269 27.260317 -5.2309275 80.53282 35.49219 -40.565273 16.839096 25.200706 45.760113 21.248074 -6.776703 -16.70269 1.2172561 72.807594 51.596188 -36.475246 -34.22054 -22.953207 4.7837024 -38.622856 11.786152 20.696226 6.19262 -0.5848852 -14.823072 25.278597 18.486164 26.175097 41.154522 4.4174747 8.242149 5.522652 23.759653 16.667034 17.732779 19.984125 7.293288 -10.491364 0.03164561 22.136227 39.31818 19.468294 -18.936277 2.0299091 -3.0716805 2.8048222 18.809658 3.2593079 -7.394531 -6.634036 -26.068113 -5.8174224 19.33242 -21.607046 -7.9878674 33.51498 -18.823511 -8.9902525 16.654463 -15.603662 37.630272 -55.16348 -15.358658 -35.09069 16.805618 -8.6983385 34.99363 2.5468946 11.816883 -6.7125483 -8.731577 3.631585 -0.47060734 44.458168 0.7108777 -50.07512 -22.984047 -5.058133 -6.689436 5.3199134 -13.765008 30.03497 9.97454 2.771789 -20.834698 -19.09976 15.192729 27.80775 7.9532 -15.8808565 21.978184 16.841824 8.53961 18.156 -46.82639 -27.578068 0.6062505 -11.474119 -30.525526 3.477333 -11.211719 16.128319 -9.670951 22.880892 3.0379655 45.6625 -19.512386 -5.32715 -3.9411979 -1.5404896 9.1595545 41.393696 59.307945 -15.306406 -22.846876 30.066538 7.516244 -13.267983 0.10939506 2.2301624 0.5571078 45.077713 -12.067699 -14.535876 -6.762274 44.72965 18.517918 36.32518 -18.431187 61.963104 -11.269184 13.466073 -58.329033 0.5210795 -10.74854 32.32152 22.875206	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:1(15Z)) is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/24:1(15Z)). It has a role as a mouse metabolite.
132282479	8.00375 23.697798 5.92486 -10.90821 8.00477 -31.688799 -4.6904845 18.154749 6.1352377 16.44143 18.224113 -18.266474 -2.5900192 10.2977 6.7460976 -8.807318 9.50465 1.5887835 -46.06608 17.414532 -23.74731 -24.69149 -21.848389 -26.01513 -21.676945 12.879273 5.1149926 26.842709 -10.23378 -17.561209 1.5319504 -2.3580823 3.9413395 21.250477 30.523499 11.476433 -0.4827958 30.465252 -2.1679375 5.7923293 -16.837833 -4.1522217 -5.1767297 -8.23643 -24.421253 -0.73948675 5.3864307 2.6893346 -2.4743516 19.037243 25.961609 -0.3653673 18.096422 12.609857 24.514828 -9.501944 1.2473737 2.510545 -7.696877 -14.944737 3.6602955 -19.159796 11.081177 27.177996 -2.2794197 -1.8333825 5.570979 2.9117208 7.916773 -2.173719 0.78534085 7.49866 -26.951777 15.413035 -1.3251379 1.7073585 -24.06537 17.689957 6.9161067 9.10251 -17.369453 -12.152368 -0.42468792 14.540632 5.0024295 -4.5654573 15.346685 7.2619176 26.575047 -16.371637 -3.2353718 2.370398 12.284201 2.7694786 -7.1194286 -3.7630622 16.685732 -3.6833303 9.657902 6.8534555 16.731443 11.331393 -17.919579 -2.8306537 -2.0371013 3.9964356 1.7576132 -0.27213857 9.893337 29.672588 -23.371777 1.1617365 -15.27282 -4.4394684 19.944696 -7.2806883 -6.2076044 6.549821 20.268917 21.624813 27.211391 2.0388942 -31.6692 -1.9827415 16.140766 -38.80206 37.380295 23.052237 -8.986201 26.860249 19.343775 -4.290121 -24.952787 26.580925 37.023575 -0.21709093 13.553267 1.6948013 37.945934 21.173836 -7.859689 -3.9891424 5.4899964 20.22819 38.791443 -33.689533 -14.038677 39.17074 -33.40793 4.83033 20.690258 1.8379672 -28.94585 6.3953214 -12.297935 10.313088 27.75095 29.968002 38.40856 -14.884963 -25.84145 3.0132926 -28.17002 -13.814282 14.569353 -9.817135 40.51884 21.933306 -21.35685 1.894561 11.741181 20.632267 12.361481 -6.6185765 -1.1583483 -7.024512 36.509827 15.060588 -11.158098 -11.331743 -0.48235565 -1.4085665 -13.285465 -1.0925801 20.341633 3.924846 -2.8727684 -7.4104323 6.255401 3.7161295 19.170727 21.3517 2.7164054 -4.732244 -3.8038287 12.0960865 4.22277 0.6946151 2.6798463 1.0364366 -11.681086 -10.201143 16.90861 21.61659 6.045593 -3.197198 1.7851132 -4.68757 10.848631 14.313956 2.3813462 3.3675048 1.3315191 -5.0603337 0.3330443 13.910374 -9.346486 6.9249063 17.561617 -5.674218 -6.2210126 -4.7848754 -11.840545 13.327677 -29.04906 -10.783547 -12.899382 2.050229 -0.28803748 3.9437335 0.13673754 14.210977 -8.96497 -7.1661325 -2.6785176 2.0544064 28.342577 -3.8451724 -10.563311 -7.5845203 3.4911768 -3.2070503 -0.19882187 -6.7978683 16.135094 2.1399977 3.1357942 -12.127881 -6.4813204 3.0245552 19.28945 7.865091 3.1682684 4.39647 0.12803456 8.397658 9.509103 -30.69558 -11.898778 -4.4810452 -6.2265005 -13.944602 -5.6047573 -5.5739813 10.090343 -5.81253 12.366398 -1.3243946 16.068415 -8.685024 -4.542424 3.2570817 13.682026 -2.1047351 25.388638 17.513758 -6.538351 -18.227224 6.028886 0.4889357 -2.0388057 -8.257731 -9.394079 -0.8668787 18.506516 -10.631087 -1.6266602 -8.469351 17.010845 0.17348723 17.790962 -5.720036 23.440086 -5.6727033 5.77582 -25.308697 1.5488428 6.716421 10.714849 11.857457	Oscr#31-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#31. It derives from an oscr#31. It is a conjugate acid of an oscr#31-CoA(4-).
3083992	-0.21266863 4.5525975 2.638337 -0.650531 -1.6577569 -4.7033687 1.1489649 1.960812 0.81698406 5.340977 2.8430853 -2.4614882 -1.5715047 2.7689624 0.45734832 -1.0143644 4.179982 -0.66259295 -9.042104 4.2606783 -3.6424377 -4.73126 -4.778285 -3.291822 -4.5519366 2.0655086 0.4887103 3.7171853 -1.8293142 -1.5156492 -0.35915792 0.09346717 2.9857821 4.2780495 4.8346066 2.099351 0.8142823 3.8712437 -0.55282533 0.7251168 -3.8133974 -1.4072504 -0.48740315 -1.1114913 -4.1157312 2.5520613 2.2176685 1.2387626 -1.3811662 2.5540118 1.9643574 0.2641241 2.6212862 0.33611706 3.3647332 2.830413 -0.3144008 1.7602239 -1.8999618 -4.361349 1.4047186 -3.5746822 4.633923 4.555381 0.11009856 -0.9552625 0.50813514 0.2799583 0.746151 0.06053093 0.64614147 3.9545505 -5.8725147 2.062955 -0.0026238859 -0.26853824 -0.8008547 2.645734 0.01603195 -0.19876392 -0.6004444 -1.7854035 -0.43576783 0.04986839 0.99928004 -0.55298036 4.971083 3.2811837 3.904758 0.2980478 -0.48388654 -1.5607064 1.0954893 -0.2052626 -0.42406818 0.004015267 3.4742467 1.1465746 0.9099318 1.7341521 5.0599422 3.7684321 -3.2296667 -0.92004377 -0.29779345 -0.6427846 0.30556068 5.669438 3.9166217 4.8640084 -3.7033846 -1.2175947 -0.9979281 -2.254622 3.2972994 -1.5161982 -1.6445849 -0.82266533 0.49278623 2.8831491 2.6771746 1.0872821 -7.923027 0.0026447028 -0.73107785 -2.9973085 3.968408 3.4301844 -1.0714912 5.3305006 1.4653722 0.25248876 -4.241826 3.4289856 6.1767297 0.57574373 3.0476635 0.8007536 8.148118 1.1099136 -4.413027 0.77967423 3.2657566 3.9073026 7.687978 -7.008273 -3.8897784 7.102002 -5.690908 3.5224502 3.9009938 -1.1787865 -4.704382 1.3848917 -2.8149695 4.517832 6.302726 5.3822675 6.0837665 -0.5065181 -1.7287414 0.050801545 -5.6558714 -1.5468621 0.9705689 -0.60331583 9.167878 2.117467 -1.8607434 -0.29406855 2.4115388 4.0540724 3.2003043 -2.751451 -0.3096722 -2.0039976 7.809916 3.4590626 -1.5704297 -0.7205058 -1.4815328 -2.9470425 -2.262911 0.5020934 2.8439436 -0.1049226 2.1318512 -0.4440572 1.5531487 -1.6630666 3.6717484 4.29362 1.3472284 -0.11115241 0.03749436 5.6881504 2.2497065 -1.1143895 -0.9083506 -0.19792564 -2.6366615 -2.2608945 4.9177804 3.8043702 0.84298617 -1.1778321 -1.2553177 0.26718506 1.8472933 3.3933613 2.5550852 2.7808533 -0.5272794 -0.60194993 0.8590673 1.4274534 -3.411158 4.490188 5.513813 -0.22713897 -1.0854106 -2.1194687 -0.8235892 3.8412461 -4.6661873 -4.6135335 -2.251747 2.3847833 0.713212 -0.376601 0.1686503 2.8377857 -1.5953615 1.4540857 -1.9693673 -0.42013782 3.375986 -0.5256139 -3.2665515 -1.6477195 1.3830284 0.14181574 -0.39369047 -1.1657547 3.9258409 0.5625259 -1.990924 -1.4207568 -0.59503657 1.5987306 3.0394115 3.3681502 1.1644524 3.5524096 0.39717793 -0.41433498 0.4123646 -5.8568716 -1.5114392 1.1398964 -2.1479783 -2.1933439 0.026880912 -0.93326735 2.857593 -2.921475 5.2395697 -0.09703921 2.745251 -2.575472 -0.60266143 2.881154 0.36562932 -2.4459527 6.0465164 4.1041803 -1.9868541 -2.4530728 -0.56907886 1.2372093 0.33665207 -2.3169372 -4.3938627 -2.0742712 4.654608 -4.576597 -0.7119758 0.2173013 3.398773 2.1776118 2.8153586 -3.7021844 4.672831 -2.116739 -0.35310796 -4.4991693 -1.1993111 3.9060588 6.0240016 1.526325	Tris phosphate is a phosphate salt resulting from the reaction of equimolar amounts of tris and phosphoric acid. It has a role as a buffer. It contains a member of Htris.
102515309	2.3924952 13.875665 -1.4129868 -3.108466 4.544076 -17.627792 -7.4326797 9.273988 8.404903 6.00007 7.8211718 -14.059113 -2.8703668 13.313496 6.3811836 -2.1804152 6.2128654 -2.1425033 -24.96725 8.257385 -8.444165 -9.400153 -11.545651 -5.8356524 -6.880968 -0.14939797 -2.8208883 10.295662 -0.8958224 -10.415294 2.584583 1.8776804 5.0415425 6.864803 12.167562 2.7719207 0.76512176 8.858538 4.22531 -3.7917266 -7.4194717 4.317169 -2.3763657 -6.0796647 -7.688224 -0.40665737 5.572327 0.14977789 1.2893897 8.451208 10.421284 -3.44849 5.829841 6.789267 7.0536423 -2.9777088 -3.297619 -5.0179696 -6.771293 -6.1682596 0.056487948 -4.3718696 3.8045297 3.64138 -7.2638187 0.81385267 1.765174 4.257196 0.2927633 4.356667 1.8123155 1.7005265 -10.355185 1.9267696 -1.8616154 0.23601757 -12.459412 10.301078 7.4795246 8.388678 -2.1030977 -7.3712125 0.691396 5.4899464 -1.6695515 -0.36406538 7.3496456 2.0580823 8.923366 -8.723207 -3.5188038 -5.2927155 2.2127104 0.07254446 -2.7877367 0.11423831 7.363646 -1.2677389 -2.3837094 -2.0389385 2.368926 -2.13848 -12.051935 -0.29980403 6.501979 -1.2130122 4.449948 -3.6690528 3.8479638 7.142347 -8.290168 -0.5433136 -3.7150052 -3.396869 14.835039 -3.7413661 1.8137852 1.5853137 10.732975 8.5137 10.37741 -2.37865 -18.120338 -1.9567987 10.044667 -11.895799 19.699854 7.3762274 -3.8436131 9.548607 4.983583 3.655767 -13.118661 11.706833 19.846703 3.8068242 3.7831144 -3.0599098 13.372999 14.354487 0.6027552 -4.096901 1.5277789 7.507696 17.680243 -9.061926 -5.283932 15.644678 -15.647481 1.9950724 13.606223 -0.75985557 -20.587645 0.77804846 -4.2821727 4.0607924 14.631945 9.430686 10.209118 -8.788771 -5.832132 -1.6087003 -14.12014 -4.5598598 5.784712 -10.402126 25.076918 8.110476 -5.60829 -3.5605524 3.1345565 0.6354207 13.181964 -5.9495125 3.3807728 -2.1223996 8.6577425 1.6719613 2.85933 2.9836612 0.07847519 -1.8581216 -3.9870303 -6.5131702 10.222061 -2.4954927 -3.3916254 -2.2466295 -0.34025887 -3.6766043 13.779652 1.1941929 0.39360473 -1.303733 -7.2066917 2.265444 -1.8978688 -5.772484 -2.0028105 -2.681521 -0.6406237 -8.491981 6.5797625 9.763753 3.8030798 3.0181353 1.8270336 -6.403302 9.896887 8.651881 0.60978353 6.9698195 -0.43603516 8.050844 0.24727248 8.39432 1.3621068 7.8805904 3.3782578 -5.2682004 -0.39576522 -16.464571 -7.7287846 3.1916635 -9.292248 -7.512096 0.48616943 -5.662785 4.599702 -6.6156416 1.8967547 10.811334 -1.203375 -0.61401165 -3.7570837 2.745318 7.848997 -1.1946582 -1.3252965 -3.597219 1.5345995 -7.6059823 -5.3724294 0.40230158 4.6176534 -2.8203928 2.2944913 -3.8416448 -1.6130092 -1.0183249 5.406376 6.9498315 4.3977284 -0.22535253 -0.3552332 7.78339 -1.0496321 -15.251965 -2.495693 -4.900266 -4.1123967 -4.6024747 -2.2254117 4.4198103 -1.580073 -2.7483914 1.6502293 3.5498457 0.28574684 2.7577338 2.99176 4.441191 5.8188562 1.5066209 16.407837 -0.19050193 4.8077774 -4.175481 -0.32705233 3.0776622 -0.27791795 -8.790568 -3.044224 2.3380704 4.9551334 -11.160082 1.5271472 -5.881073 4.5649843 -5.053621 5.0520144 -2.0599153 10.651128 -5.8164387 1.8724806 -9.65104 -1.0367408 2.0809417 -0.2576005 3.6306581	2-amino-3-hydroxy-4-methylbenzoyl-AMP is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of 2-amino-3-hydroxy-4-methylbenzoic acid. It has a role as a bacterial metabolite. It is an acyclic mixed acid anhydride and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate and a 3-hydroxy-4-methylanthranilic acid. It is a conjugate acid of a 2-amino-3-hydroxy-4-methylbenzoyl-AMP(1-).
119058140	-0.6995129 3.2503347 -0.6091739 -1.248972 -4.1225123 -5.020549 0.7813003 1.4809141 -1.4296117 1.3412067 3.0864503 -4.6114078 0.9428221 -0.98710495 -0.27050716 -0.7069825 -0.26363823 -0.70564866 -6.540706 3.7113879 -4.3404117 -4.1926694 -1.7098894 -3.9844437 -3.168789 1.5132154 0.43670708 1.9480466 -1.6566803 -4.1203604 -1.6315894 -2.1046445 1.0297529 4.2091427 2.0952458 3.4178483 -1.1745481 2.6375291 1.2390286 5.139069 -3.319199 0.28188705 -0.540629 -0.4669636 -3.10566 1.8267764 1.5013323 0.18270831 -3.3436422 1.6786203 4.031875 1.6609795 -0.16119257 2.4627366 3.5563462 1.7582576 0.06214729 1.3665156 0.12814707 -1.1795357 -0.11869014 -3.5639918 1.7015886 4.099805 -2.8680282 2.3020096 3.1377304 1.191064 0.22862345 0.9170251 2.0530002 3.559639 -2.9097867 -0.46907732 -1.97808 -1.8174983 -2.6418648 0.5513925 0.3191253 3.2706165 -2.849729 -2.862002 -0.31344932 3.252953 1.1589698 -3.9395168 -0.9370568 2.994822 3.7311473 0.6256447 -0.09905704 -1.7917908 -0.056935392 2.5289693 -0.70663846 2.6554968 1.4808024 -1.8602931 -2.7805042 -0.017265204 2.6561215 -0.011737637 -3.05671 -2.6171677 -0.46788085 -2.097417 -2.7946622 2.2601085 -1.0467819 2.197997 -0.81780815 -2.208915 -1.9610267 0.03696253 -0.063392565 0.12794213 -0.47460353 1.9260554 1.9542451 2.345566 0.07668376 0.5783235 -3.7604797 -2.0236871 -0.026585482 -1.4385536 4.158276 5.21465 -1.4767911 -0.06284195 3.1732008 0.9574182 -4.0760784 1.7839211 4.0869226 -0.05420185 0.2643494 -0.4736368 7.2830453 -0.95665467 -1.1262084 0.8885455 0.37194857 3.1877332 6.361225 -5.7075796 -2.7242267 2.8618417 0.47191823 0.6306313 0.5689021 -1.2101439 -4.097089 0.5097192 1.248682 2.094554 4.9879565 2.3976855 2.233705 -0.36409545 -3.4351718 0.8787726 -0.8555691 -1.4374454 -0.17420715 -3.7455838 7.2287393 2.377538 -2.802077 0.7271127 -0.7573891 2.5164945 2.1452794 0.41307753 -0.64349806 -0.015611526 7.2666626 4.3000975 -3.0156105 -4.1752925 1.4296752 -2.1188717 -5.0875893 1.388043 1.8275406 1.9342859 -2.729112 0.40437052 2.5371146 1.500158 4.2160907 4.6151123 2.7887535 -2.1420207 -0.00030571222 1.5098714 3.4423869 1.141082 0.54471916 -1.6865499 -3.2012722 0.37674412 2.045074 2.5822506 -0.07767227 -1.4299484 1.6890666 0.101984866 2.5700657 2.2729204 1.8957696 0.58303785 0.89637893 0.69523185 3.8737803 0.76804185 -4.6135764 -0.0069889277 4.4237337 0.34978527 -0.40238178 0.79582036 -1.8861921 2.910139 -6.107023 -0.39054406 -2.2429547 2.4474535 -2.5447311 2.2467613 1.9377207 3.8655252 -2.1682115 0.11321564 1.0092537 -0.85047674 0.6420097 0.13837388 -2.147818 -1.150026 -0.1406202 -0.8614223 -0.8531732 0.98912203 1.2065473 -2.8995347 -0.3483222 -1.0927786 -3.660732 -0.13212383 3.9388976 1.7489527 -0.24350113 3.267889 -0.85776556 -0.026740296 2.0630062 -2.3141155 0.1461675 0.95932 0.7108415 -2.710672 -0.6743797 -0.9564378 -0.55854017 -0.22486073 3.186457 -1.0732858 3.5260084 -3.1568456 -0.19831637 0.605054 0.4800276 2.8688428 4.5575943 1.2386844 -0.7244646 -1.8921832 -1.2640592 -1.9544334 -1.9924814 -0.767872 -0.4153008 0.84923947 5.0973372 -1.5285988 -0.4678917 0.671836 2.1244123 1.7446238 5.4014235 -2.8003998 3.3091292 -4.2082214 -0.6509472 -3.2373304 -1.0184988 0.034284536 4.659133 1.2007257	Phosphinomethylisomalic acid is a 2-hydroxydicarboxylic acid that is 2-hydroxy-3-methylbutanedioic acid in which one of the methyl hydrogens is replaced by a phosphino group It has a role as a bacterial metabolite. It is a 2-hydroxydicarboxylic acid and a member of phosphinic acids. It is a conjugate acid of a phosphinomethylisomalate(3-).
92136108	2.5217528 3.08135 0.44547096 -5.249981 -1.1208577 -3.8733864 -2.6316948 2.2408457 -3.6595795 3.0464907 5.774502 -6.278015 2.413425 -0.013486924 -0.7365023 -2.6884289 0.42296693 1.4787698 -6.387849 0.99897754 -2.9662023 -1.9100869 -0.39627838 -7.253576 -3.3674393 1.8820064 1.3124864 7.7052684 -3.8751302 -4.054851 0.81260145 -3.17423 -2.658682 3.9728768 6.862487 3.5350733 -1.8719505 6.2522626 -1.2271863 3.6459048 0.07723893 -3.1236115 -1.1466888 -2.8650699 -5.675384 -0.6907607 -0.97726464 1.2699056 -0.19874047 4.000239 5.1073713 1.7130586 2.193258 3.5456467 2.1226463 -3.9179118 0.73041916 -0.7412514 -0.13724162 -2.251254 -1.7034886 -6.0600605 0.8010638 8.640046 1.7367969 1.9354924 1.6017244 0.12907892 2.9114807 -2.0804935 0.30512255 0.32892308 -5.03996 2.0618992 -2.219523 0.104068026 -3.5760872 5.275672 2.1269665 3.1962798 -4.2991533 0.46215957 -0.49311846 5.346546 1.6075853 -1.3480405 0.13972467 0.90158945 8.74625 -4.0784106 0.11213866 2.6538472 3.0739415 0.009905777 -0.19806732 0.3172583 0.88204426 0.41236714 1.6069765 3.7273164 2.6809795 1.1904104 -2.7474415 -0.4213357 -4.6143885 2.9438403 0.13358611 -0.6587906 0.9523872 5.2109666 -2.5450206 0.48766345 -7.179836 -1.6702938 0.49028268 -0.18466106 -1.6746603 4.112169 3.1816008 5.8710885 6.4705544 1.4149137 -1.112978 0.047027458 2.1006968 -9.7070265 5.558801 7.3850617 0.002246648 3.8640203 7.616753 -4.674495 -4.4124107 3.46775 3.706311 -1.2648096 1.8286539 2.1959074 8.556081 1.3632642 -3.5234747 0.75169873 -1.1521169 2.535182 6.019062 -11.087815 -3.0865684 5.450538 -4.462631 0.26306283 -0.522591 -0.82346344 -5.5448885 3.1288145 -1.1642082 0.2960731 1.3690284 5.7952046 8.509205 -2.05876 -6.4677944 2.2175727 -2.1254778 -4.7281075 3.7423959 0.08673487 4.3147926 6.6716137 -3.9738023 2.6960855 1.5769811 7.230509 -0.9933522 2.654033 -1.93318 -1.76207 7.3956523 4.2331767 -7.4688196 -7.523493 1.8414716 0.7789651 -3.4480648 0.77755934 4.0961995 2.2807832 -2.6491935 1.4987957 1.5396196 5.3880444 1.5714139 7.6423125 -0.5372123 -1.6495641 1.3667419 0.5127517 3.194758 3.0971558 3.154905 2.0920963 -2.9907472 0.25515568 1.5468844 3.1102316 -0.10795173 -3.9887338 1.4669592 -0.67434746 1.4676157 0.3146908 -2.3694475 -1.1267532 2.4263194 -5.3450103 0.61678445 -0.035989687 -2.6896198 -1.895258 4.6048427 -0.89787936 -1.8099934 4.070876 -4.4354186 2.5661812 -10.6643715 2.6334069 -3.189282 1.4088752 -3.6094754 4.1562796 2.3136787 2.668203 -2.7762914 -3.8337536 1.3761984 -0.034394786 5.7147307 -1.3597631 -3.0658655 -1.5164542 -1.9896852 0.22764029 2.689534 -1.1629059 1.3847286 2.109045 0.2300564 -0.9068687 -3.0840862 3.7832017 3.8769364 0.23138283 -0.47600126 0.7885991 0.43010557 -2.4218364 3.3819888 -2.9037693 -2.8195322 -1.6555705 1.2658749 -2.448379 -2.8122115 -2.2467184 2.5835786 1.8142247 1.8304379 -1.9674808 3.7455993 -1.5771786 -1.9042097 -4.1272817 0.66714084 2.2023861 1.0614104 5.150844 -0.6924341 -0.017846555 4.008536 -2.6314647 -5.364114 1.5531578 -2.7591584 0.85140496 4.7220864 3.289932 1.1036241 -1.7813091 3.4132998 4.025778 4.941437 2.3368998 3.5616975 -1.9899001 1.126734 -4.910257 1.6100918 0.044911012 0.756052 3.319429	Ethyl 11-methyldodec-2-enoate is an enoate ester resulting from the formal condensation of the carboxy group of 11-methyldodec-2-enoic acid with the hydroxy group of ethanol. It is a fatty acid ethyl ester and an enoate ester.
442985	6.2436953 5.264481 -2.9040353 -0.6915679 -5.145909 -6.6254187 -8.412002 -2.634325 4.1899424 10.22343 5.62596 -3.2697303 -3.0679302 13.964484 3.6290545 3.4737313 13.441049 -2.3193078 -11.723572 8.268212 -7.8870153 -11.700014 -11.40681 0.3470088 -11.748148 3.9188967 -0.7194418 15.972106 0.46655947 -7.055088 2.100958 2.1157782 -0.63694984 7.0406036 15.183432 -2.710206 -1.8762194 5.66758 -7.0478625 -2.2738597 -7.1269326 4.753753 14.185907 -0.40590474 0.4289567 -6.0809326 3.1595356 -2.2149394 -2.4822845 7.6217823 5.9322386 -8.213339 8.130037 -3.8366709 4.311873 8.812109 -1.348675 9.282464 -3.1869125 1.5775605 8.735626 -6.6260185 -4.3114767 14.982142 -5.104875 -4.9225006 1.4786662 6.252959 3.2910926 -6.2713475 -7.127062 4.837028 -6.744606 -1.35334 7.301954 -6.3146005 -3.2471602 11.038791 4.562058 5.4763618 -5.332916 -1.577073 1.1220094 9.628021 2.4757893 -8.877558 6.955929 -6.6075635 14.117167 -6.143209 4.676285 -1.4755028 -4.223911 3.0389888 -3.8398337 6.697937 -3.0526905 0.51536405 -4.169858 -4.1875467 2.2209353 -12.170867 -9.910776 0.33292037 11.188718 5.769363 -7.3925047 -9.866498 -7.9491086 9.426537 -8.75079 3.121542 7.1421227 -0.8330683 11.226438 -9.237274 0.07735533 -0.51182795 7.5176883 8.050167 2.702449 4.438822 -5.4220705 -3.204244 11.556077 -14.620675 13.201384 4.110805 -6.914074 11.033827 2.8415675 2.7446563 -13.359814 5.731716 13.172093 3.2973557 6.843608 3.13471 8.745707 10.1500225 -5.985483 0.0002836194 1.7850646 5.9730678 0.5963077 -3.7909212 -7.5089955 8.323643 -7.756213 1.6847881 -4.06643 -0.86183244 -7.7625747 2.5907423 5.45286 -3.30872 9.297034 5.187017 7.625091 -6.139465 -9.401723 1.489414 -9.266911 -3.2408962 -13.165832 -2.589913 12.21369 3.9299042 -7.5898027 -3.173074 0.027328908 4.7154293 0.93621475 1.1418067 -3.1486123 -3.0112529 -1.3512359 10.476457 -0.88513947 5.0389647 -5.207223 6.3907957 -9.242505 -0.46428016 7.078925 -2.3851478 -2.7275445 -0.6240449 3.193027 1.8974875 9.828666 7.1067386 5.077406 -6.208845 4.1348834 3.0657105 8.290493 -1.4003284 3.270769 4.9057755 6.796374 0.4863631 8.108515 9.637289 6.9720206 6.968443 2.8164494 -1.7190934 0.49026012 6.409934 1.6171923 -2.1440966 -6.4912734 -8.292567 3.2252872 4.8867106 3.0775762 -4.398684 -3.0407395 0.555594 7.235399 -9.573224 -2.8904 -0.039444536 0.2861204 -10.027669 -5.85438 -0.32478493 1.7090597 7.007707 -1.5389557 -2.449201 8.405886 -0.19255714 1.4176589 3.8794756 4.660394 2.937593 -2.6380467 -10.005174 -5.382923 -4.041209 -6.4434834 2.6477013 -5.608446 -1.7822921 0.32771462 5.576908 -2.2505522 -8.335597 4.070237 1.989235 -2.5795102 4.8660893 1.3229489 9.577477 7.119087 -7.28565 0.8981202 2.5824752 -10.662299 4.465077 -6.899431 -1.1811763 -9.038845 -6.904206 1.439669 -4.5040593 7.3134785 -0.3219525 -2.263535 -1.7674807 -5.7147617 7.046773 9.875614 -3.123802 -2.0588481 -2.572822 -4.1766443 -7.0307126 -11.458856 -5.478348 0.23271881 3.3536675 -0.34609225 -11.213199 -16.176702 -1.8069544 12.330125 5.222251 0.9965952 -4.6888556 15.97267 0.2588704 -4.3779106 -12.609156 2.5232742 -4.7549934 1.8207368 5.4917145	Solasodine is an oxaspiro compound and steroid alkaloid sapogenin with formula C27H43NO2 found in the Solanum (nightshade) family. It is used as a precursor in the synthesis of complex steroidal compounds such as contraceptive pills. It has a role as a plant metabolite, a teratogenic agent, a diuretic, an antifungal agent, a cardiotonic drug, an immunomodulator, an antipyretic, an apoptosis inducer, an antioxidant, an antiinfective agent, an anticonvulsant, a central nervous system depressant and an antispermatogenic agent. It is an azaspiro compound, an oxaspiro compound, an alkaloid antibiotic, a hemiaminal ether, a sapogenin and a steroid alkaloid. It is a conjugate base of a solasodine(1+).
25244393	9.601427 21.225365 7.500863 -11.077747 7.1136975 -24.613464 -6.048053 18.294294 1.8923814 15.706468 19.966457 -16.540636 -0.18401477 6.143258 5.0718884 -13.147469 5.3027296 2.9531202 -34.469376 10.63052 -22.598928 -18.832298 -17.683064 -22.269981 -17.897926 11.65097 4.456561 21.666468 -11.176062 -17.769592 -0.8968173 -5.2157354 1.5959529 17.990377 23.037378 11.077214 1.6757601 25.3273 -1.3829836 8.761677 -13.731375 -6.183347 -3.9395874 -9.138183 -21.957834 2.1846685 7.0880213 1.0989573 -4.730509 9.692897 25.657337 1.0382042 17.22657 13.370768 20.011013 -9.850108 3.277232 -2.9473746 -8.58657 -13.601604 5.279614 -17.11355 8.426785 19.399797 0.9888172 -0.41585672 7.252866 0.35647482 7.525166 -0.90275353 1.0193198 5.7784433 -21.311941 9.550137 -2.9788961 3.093097 -18.448221 10.4734535 7.4161882 5.946189 -11.445331 -11.111791 -0.7235129 11.500733 3.1985085 -2.250793 13.580773 9.551087 21.528444 -12.210051 -2.53927 3.1017864 10.331191 1.5167177 -7.8769608 -0.37283435 15.42803 -1.417081 8.688412 7.3707113 12.005852 10.818644 -12.984541 -1.4532535 -7.9368935 0.35794204 1.966377 -1.7962116 10.662716 25.724108 -20.666868 -1.5546261 -16.747408 -3.7680192 15.021981 0.54371417 -4.485834 2.1913142 17.290354 17.880959 26.142927 -1.4182138 -25.753796 -0.52342874 14.3243265 -31.978647 31.21668 21.65255 -1.8682615 24.523535 18.960096 -4.9578195 -18.587408 19.482698 27.433817 -0.09527318 10.624758 0.86785793 32.454426 15.271983 -3.9186068 -5.300828 4.6706986 18.735882 31.335064 -30.228533 -6.881971 31.35302 -26.597086 2.8593812 15.107775 1.0907133 -26.341005 2.9446378 -7.8911676 6.3471937 19.351727 25.213074 29.924128 -10.955304 -19.009407 4.9115577 -22.462729 -14.541345 13.947172 -11.074011 27.647331 17.112518 -20.556797 3.27987 9.099094 16.496635 9.7067585 -6.069948 0.29905048 -6.862198 29.770245 11.6456375 -5.199182 -12.014585 2.2925606 0.8297652 -8.917931 -2.6696467 15.436768 2.9087398 -4.3191805 -3.0019197 6.31071 4.579312 14.595815 19.91415 0.48718163 -3.5106907 -7.425306 5.7901955 3.6003559 0.22116755 0.25812864 -0.39302754 -12.094233 -10.758328 12.708269 18.290808 3.6435723 -0.39263457 3.120606 -3.3476884 13.566966 12.735522 -0.7751623 3.157501 3.39379 -2.4632611 0.08471933 8.657467 -6.9595504 5.214883 17.597927 -2.455778 -4.458146 -3.8395207 -12.000246 9.554979 -26.260914 -8.673032 -6.8485737 -0.9001816 -2.4601192 1.7930028 -1.0326955 13.634397 -7.829007 -9.237381 2.4836187 2.0621948 24.45193 -5.4588075 -4.149261 -4.9252176 6.400145 -1.8309411 0.47801238 -8.436873 13.62014 1.5759676 4.37528 -6.9322963 -5.641215 4.8722186 17.340181 6.6323276 5.3220286 1.1568625 -1.0455847 5.8828597 9.108888 -22.5069 -9.164089 -7.4154005 0.60962933 -11.002245 -3.896441 -5.7799244 9.840314 -3.5370255 6.3892627 0.08269507 14.365671 -7.8236747 -3.3921435 4.0177917 14.844616 0.8784291 21.05134 11.657228 -2.2925653 -14.374483 5.087866 0.49099123 -0.93987936 -6.3448515 -11.140613 -0.8442011 18.181618 -5.01198 0.4480349 -9.179974 11.509819 -0.4065521 20.763052 2.4478292 17.192266 -6.1606717 6.706841 -18.947296 0.12386181 9.44821 7.4299874 9.9451065	Palmitoleoyl-CoA(4-) is a hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of palmitoleyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a palmitoleoyl-CoA.
70788974	-4.499318 11.957693 6.080169 -4.549209 -3.6440299 -27.587358 2.0689569 -0.44746515 12.67949 7.062132 2.54072 -7.323935 -11.252129 4.344685 4.4370747 -1.063719 8.470089 -10.361097 -31.10273 16.5329 -9.183026 -24.885336 -16.328531 -9.199096 -9.295584 4.671162 7.2083325 10.296962 0.5492265 -11.048685 4.308641 -7.7509794 2.115428 14.040349 20.944157 4.171704 -8.228417 15.533533 0.89563286 2.3974514 -15.324114 6.605183 1.6368732 0.0018959641 -6.4484596 0.3882598 -1.373881 11.447937 -6.033568 26.814175 12.517487 -2.9921646 13.595672 4.809421 17.442938 1.9817762 -2.6156735 17.278019 -4.3427334 -5.1770587 8.975439 -11.593778 4.6869917 12.245747 -9.801015 -0.8042352 10.047381 4.630735 -0.5778053 -8.152587 1.3549206 7.496652 -16.334427 3.5419788 -0.98110986 -7.5312138 -20.326014 14.148632 0.96694344 4.846786 -14.81135 -12.134435 -7.1799774 5.338392 9.71065 -6.454319 11.73849 5.4125843 14.318115 -2.1161194 -0.34936124 -1.0718967 -0.73690355 7.9154396 -2.374214 0.54189235 11.330748 2.6603131 -4.4336085 -5.225226 14.388213 -1.5288438 -19.990635 -4.526881 11.171173 2.4948084 -6.2783303 4.477957 1.1954576 10.139508 -10.575169 4.596847 2.4044049 -2.3831174 20.67554 -13.092091 -7.0290246 9.251939 13.403411 11.588962 9.488434 5.175811 -16.692713 -5.056264 11.463635 -22.352242 20.444408 15.586811 -15.281991 12.015361 0.9857889 9.831484 -21.81642 22.676662 29.71826 2.6188064 4.224586 -3.8171437 28.714062 16.979555 -10.069923 -1.2245868 4.492281 9.027795 29.25533 -16.546095 -10.805442 22.636124 -14.925779 2.4310577 7.765524 7.2497582 -16.310226 5.9807725 3.8523526 6.7712502 26.928501 15.64807 26.921068 -7.0992627 -25.219389 -1.3739005 -13.850904 -2.274787 5.5470796 -5.2576404 37.512012 9.121508 -17.396688 1.4213225 9.227398 14.716302 13.381007 -4.3212295 -6.1213923 1.0614442 24.660938 22.349142 -7.035488 -4.6791897 -12.476403 -0.2708787 -15.810159 5.0371213 3.3712575 -1.8340797 2.4163394 -7.4718947 7.3034124 0.86875474 12.421977 9.2542 5.204699 5.579762 1.658716 10.706759 8.078463 3.5701072 4.3417754 1.7615714 -0.43147743 0.031004844 8.588044 17.829664 7.586382 -2.2004323 1.329994 -0.77624846 1.6207331 10.53804 6.5777597 -2.5571282 -8.639325 -3.4844148 -3.0948532 10.626524 -6.638753 -1.443581 9.796163 -5.9116287 -1.0838279 2.3342757 -3.9388113 15.903703 -11.404742 -10.999081 -12.059918 9.228706 1.143879 9.384662 1.0425262 4.035745 0.4275623 0.7080182 -0.40874347 -0.4677042 12.1446905 0.45382535 -20.555922 -11.599147 -1.7588458 -0.55471253 -2.075213 -3.6975389 12.699458 0.40547478 -0.22918518 -7.5534635 -6.190212 -0.98734283 9.52363 5.2023005 -8.020064 8.477115 6.9103494 7.6660132 3.038905 -17.558996 -7.256312 4.497847 -8.567332 -11.210187 3.404655 -1.0020735 3.0773377 -4.9575834 10.492592 7.381843 15.847627 -7.056269 2.4202356 2.7146754 -1.318638 2.4687252 21.600603 19.770779 -4.7306304 -9.693426 7.3069887 8.272403 -1.9587781 0.13320878 4.2439027 1.0445378 14.4756975 -11.615869 -8.679947 -2.0706172 16.76619 3.5932045 11.742003 -12.869544 26.732042 -4.8484106 2.809404 -25.355917 -3.9370072 -5.3643813 13.814946 8.542545	Alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcNAcp is a linear amino trisaccharide comprising an alpha-N-glycoloylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
11597321	-2.008018 3.5187821 -3.777882 -6.272341 -3.5353286 -8.984965 -5.828428 4.260341 -0.6172199 4.6458683 8.879599 -10.041366 2.7775042 14.10554 8.247835 -1.4268326 9.436932 -1.518064 -17.605923 2.4055898 -5.18596 -11.129299 -2.896683 -10.053944 0.1785634 -2.8085432 2.8171372 15.312545 -4.4379015 -2.7016516 -1.6290882 -0.9196224 4.591207 2.4113932 4.259488 5.793041 0.573881 3.1197982 0.7913544 -1.4741093 1.8943019 -1.0120393 -0.63731635 -10.574356 1.1903471 -2.1373508 8.243041 -4.9916215 2.3467355 10.809467 8.311603 -0.3860692 6.6149654 8.957597 1.4604561 3.2180095 -8.178247 -5.165833 -4.137022 -3.6289556 -1.4495865 -5.4078217 -0.81782967 6.178207 -2.7489507 1.7472975 4.2955637 1.7558156 1.2134039 6.923955 5.624152 -0.6395608 -5.0829005 0.9866053 -3.661996 -5.1063657 -9.927377 11.815737 11.161825 7.1968436 -3.17359 -5.5545683 -0.5576525 0.6551944 2.54422 -1.5743377 1.2150131 -2.848708 12.486746 -3.5132115 -2.563739 -5.883398 1.8678954 0.15469682 1.6428857 2.9092152 3.6406167 0.49034053 -5.047697 -0.47274792 2.9061763 -9.509063 -12.761266 -5.6689878 5.7530317 2.0527487 -2.2183623 -2.218296 4.334407 -2.9002824 -5.801034 -2.596969 -6.9617815 -0.32996875 6.0423465 -8.086073 -0.32437998 -1.5550095 5.82857 13.053779 6.6745486 1.3720348 -3.5494473 -1.9856628 8.349193 -10.375767 7.4416842 8.127268 -6.016109 4.069203 6.2554197 2.0583718 -13.489847 3.676307 15.5244 4.851158 -3.8407438 -3.1662266 12.025993 11.054202 -7.782841 -4.0566096 -3.8946147 10.621713 12.3308325 -16.286007 -0.63620305 1.8535182e-05 -12.347291 1.5056677 6.4701123 -2.7743082 -22.053383 5.95791 -1.2554716 1.272413 9.400154 7.463796 3.6344042 -9.9558935 -7.6129737 4.380285 -0.865304 -10.017207 8.377223 -3.8686116 13.044897 7.2709045 -3.8909574 -3.7480054 -1.2408092 7.2360067 6.6539116 -1.5347204 -2.145577 -2.524693 10.104485 5.4220223 -5.955518 0.3194021 6.5264044 -3.4641662 -13.061966 -4.7183943 7.6920495 -2.822048 -9.050198 4.5116663 1.7093068 3.0711868 6.7630625 4.9581413 2.5667343 -0.7779832 -6.4930615 -0.011266723 6.486732 -2.507782 -1.4431623 -1.052013 0.9625806 -10.188377 4.2459517 4.710049 -2.4933553 -1.1679156 0.46827388 -3.777887 7.57407 1.7278234 -3.1056356 8.395885 0.15538925 -3.0203996 4.5927176 1.2035749 -0.8431056 3.409633 1.708331 -4.2938323 0.69173265 -3.729348 -6.684895 2.0891502 -11.338036 0.58563536 7.1466618 -1.9846842 1.450776 -3.9033585 4.7234063 8.558571 2.8759174 -4.7505827 -2.0717463 -0.4860343 -2.2885804 -1.3529719 -1.1458144 -6.3101835 1.205231 -4.71554 -4.9126897 -2.1393144 3.4168575 -0.38796532 2.663845 -0.17516828 -3.109057 4.23386 2.36103 7.2497506 2.585873 2.2062254 -4.2230144 -3.3855653 5.107646 -10.330676 2.2257078 -5.421878 -0.49865112 -9.934057 -6.349723 4.379687 -9.689281 4.6747193 1.7543416 3.350401 3.2030852 4.6550245 2.8543932 -3.0768116 -0.082697526 13.43059 10.837222 -1.9696251 4.154782 7.0958633 3.5020201 -1.4443269 -15.583588 -3.5080225 -9.222752 7.269596 8.373979 -8.961538 2.0052614 0.027242064 12.603673 4.0474234 4.1690936 2.5621688 10.856194 -1.6889178 0.11041347 -8.637085 3.8894463 -0.922689 3.6890306 4.471277	Millewanin H is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4', a prenyl group at position 6 and a 2-hydroxy-3-methylbut-3-enyl moiety at position 8. Isolated from the leaves of Millettia pachycarpa, it exhibits antiestrogenic activity. It has a role as a metabolite and an anti-estrogen. It is a hydroxyisoflavone and a secondary alcohol.
90657261	14.0408 9.407851 5.3452034 -14.14389 -14.744586 -13.677042 -15.75932 1.0250037 -14.301794 18.704878 32.488243 -9.180204 20.472292 11.395512 11.060754 -14.392789 21.466482 -0.31950137 -27.482964 7.046862 -0.8184694 -11.809886 -2.8746974 -18.16121 -21.18764 -2.18703 19.476946 36.209286 -9.850949 -16.409653 -3.588003 2.3548796 -4.4460235 11.809394 28.346163 13.381314 10.785505 -0.32330123 5.9162855 4.7325773 10.288895 0.68120956 -1.0121558 -9.876275 -0.7262125 8.187117 0.6972912 -6.357749 -2.2821753 -3.8310854 17.819477 4.3960195 2.3564465 7.2051816 2.477631 3.7798946 -7.4921246 3.693617 3.774734 -11.2742195 11.992268 -5.0280223 -0.33373144 17.767641 -3.3986259 3.86416 9.32507 2.042281 14.2163515 -14.163193 15.136668 3.9336634 -25.60426 2.1274157 -8.363623 -1.1139683 -23.897472 12.492268 11.692638 11.762172 -9.91738 2.2195346 0.047768608 21.054102 2.9014769 -5.647327 -12.518114 -8.871562 15.519117 -3.9682455 0.064952135 -0.66287166 14.900432 8.312903 -2.3717537 3.4993167 3.9022079 0.18466285 -3.2181704 1.547878 12.462236 -5.464534 -5.9314404 -3.971163 -4.9432135 10.415543 -7.319307 -0.9759625 9.382518 9.339158 -6.796103 -1.1852812 -27.53911 -17.638056 -1.9763745 -5.282666 -13.36761 17.061714 8.840962 17.603523 15.499327 -5.9484 22.661566 1.1613255 10.585129 -27.088099 16.323465 13.439952 -6.6676116 16.451746 4.0431247 -7.746645 -19.114775 9.566053 8.740524 -8.459777 -3.639984 -1.1801848 26.331625 15.187373 -4.5817685 -1.0467273 3.247286 10.0133295 15.004079 -41.18738 -12.314272 11.26167 -9.67631 -7.0687656 -12.521421 -4.197078 -17.998417 14.390739 12.15153 -9.263579 -11.092921 15.063295 22.666826 -9.767173 -15.183551 15.545987 4.100809 -11.450765 8.977075 5.9125395 6.8238025 25.662918 -12.704961 -2.1148496 1.2927234 29.37914 -4.2684526 11.316998 -8.102944 -0.21716917 20.635014 12.821727 -5.1071577 -3.899581 8.363983 -4.701355 -17.665503 -2.7891703 1.6330252 0.8340326 -19.48492 2.7862637 -4.6741767 0.7959602 6.8462687 13.775611 11.621922 -9.284472 19.343987 15.730859 20.929964 -11.8393755 13.177455 9.780697 8.152027 7.0104175 0.76698714 3.245865 -7.489645 -5.9617267 4.807275 -12.174426 13.66814 -8.553514 -0.66839963 8.693738 10.872068 -5.531853 9.746823 -2.4148788 3.3669596 -6.7529597 7.3708873 3.5969498 4.412117 13.464776 -11.210914 2.848863 -14.247604 11.712666 -4.890349 4.63772 3.7150445 11.593562 4.202882 13.078285 2.2304192 -9.502929 2.5873692 -9.007905 -5.73214 -13.77072 -12.279242 -20.516958 -6.33147 5.8517075 3.980045 -11.140181 -2.0109456 15.956881 -8.475672 1.4748797 -10.030426 11.790559 4.117736 9.397656 5.0620623 3.2019248 -1.3675996 -8.864994 9.418084 1.0122336 -5.475676 -6.3750296 1.2650305 -7.1043262 -13.164025 -6.01598 -6.194124 12.650197 18.181704 5.986577 10.584735 -4.8864355 -5.842784 -10.903267 3.3690214 7.03611 -7.056159 6.4304686 -3.0036511 16.244606 6.5987506 -0.6523869 -24.396505 23.200863 -13.738201 3.284102 4.85359 6.2424197 -2.2883449 1.0216783 10.896995 15.105814 11.581061 7.9545436 3.762649 -1.9189386 -6.3596063 -7.2318826 -3.6475568 11.471899 6.770622 4.977641	2'-hydroxy-2-oxospirilloxanthin is a carotenoid ether that is spirilloxanthin substituted at positions 2 and 2' by oxo and hydroxy groups respectively. It is a carotenone, a carotenoid ether and a carotenol. It derives from a spirilloxanthin.
131801253	4.35932 4.466932 -1.5615544 -5.297641 -6.831076 -5.4212484 -4.799298 -0.1460309 3.1792655 10.699557 9.313204 -10.298379 -3.2375216 13.4341955 5.339923 -0.53261405 13.197015 -4.8867292 -12.542374 2.6418133 -4.809347 -15.092013 -8.359359 -1.6349245 -9.828694 3.3554916 1.4167848 19.394594 -0.8308201 -9.822169 2.0263429 2.1755514 -2.7937307 7.3735785 13.616956 1.125937 -2.5026963 6.014185 -7.714215 -0.27477303 -4.7725735 3.3492756 14.058842 -5.206611 -5.810601 -2.0885887 1.7588408 0.17771176 -0.38207504 6.9584827 7.6255603 -6.82203 8.312464 1.3341687 4.5956545 8.636967 0.60001504 7.8188124 -1.5856475 -3.931436 10.173953 -10.002157 -1.9277028 15.956768 -6.3926415 -4.2029066 5.2609625 4.617256 2.1362813 -5.3055363 -6.0359592 2.4306257 -12.985329 -0.30625975 4.616348 -4.187207 -2.6639497 10.196166 4.9540296 3.1126416 -4.0920825 -0.13927548 -2.5624127 9.560594 3.8764327 -6.516747 5.313895 -6.8695135 12.151145 -3.4257197 3.740597 -2.0169194 -0.62085485 1.1602069 -0.99432266 6.415361 2.0017014 5.911793 -5.7706947 -4.4619374 2.207635 -10.286783 -8.602394 1.4514853 5.7184725 7.3574467 -8.719799 -7.948804 -3.0371394 9.635143 -11.067883 5.3341417 1.1853192 -2.331641 6.457003 -7.588771 -1.4539744 -0.38899246 8.415311 12.644905 6.454787 4.4995537 -0.6533774 0.13233992 9.076122 -16.04335 11.424781 5.868932 -6.950306 10.597687 4.393249 1.5447752 -11.784378 2.9605556 11.918129 3.4511154 3.3053951 4.0981517 14.431712 10.536159 -9.914151 -0.5946985 0.12210342 5.4466686 4.4396777 -12.662697 -8.251071 4.8298874 -9.268677 -0.50549465 -6.017657 -4.824353 -12.15566 6.022094 7.2549458 -3.0423708 5.8240504 7.488098 12.018806 -5.943234 -7.6680202 3.1737034 -5.607246 -6.9587946 -12.734236 0.18566342 9.867449 4.3980346 -9.210789 -4.0905204 2.6858735 9.909752 0.008530028 2.8619611 -4.5952415 -5.237076 1.2028346 12.090939 -4.0919886 -1.042219 -4.1543674 5.781829 -9.029881 -1.2705117 7.468805 1.6873347 -7.780932 2.4456184 4.439793 3.958041 7.9283485 8.503589 5.133894 -7.5575333 6.498639 1.6507571 8.917036 -0.100357346 3.094344 5.350177 4.1809893 2.129316 6.659856 11.163881 3.218603 4.0248566 7.577272 -2.7914662 4.430538 6.508535 -0.1659914 0.338852 -9.040778 -10.021275 2.2731757 2.3770878 1.6409646 -0.9810764 1.9329773 0.39974064 5.2029276 -4.7305956 -5.7261696 1.2018349 -1.73859 -8.8273325 -5.223794 3.430546 0.85488987 8.553943 0.24361138 2.0616174 2.4164965 -5.4154673 3.780706 2.7916908 5.414691 -1.5788627 -3.6249623 -12.946174 -6.831169 3.1149075 -5.0485177 2.002068 -6.6076055 0.29084295 -1.7734959 5.9884105 -5.133459 -5.459799 2.384088 1.8286216 -4.493365 3.2563264 0.6126766 9.584369 6.231019 -4.0591817 0.79047596 2.3459997 -8.771895 -0.13004628 -6.8129544 1.3005999 -3.17417 -2.2433748 4.656206 0.4628761 6.2282887 -4.1944966 0.3181327 -4.0084443 -3.8754678 11.043316 8.208521 -0.24307047 -2.1115944 3.450188 -0.10751483 -6.4316306 -14.062899 0.50415516 -0.49842012 0.26235574 1.876258 -6.9269576 -12.942171 -0.030874178 12.634476 6.2869368 7.91869 -1.0160003 17.625599 3.4297616 -6.724196 -16.759857 2.0531936 -2.1721053 3.2254868 7.3171434	11alpha-hydroxycucurbitadienol is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at positions 9beta, 10, and 14, and by hydroxy groups at positions 1 and 11alpha. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a diol. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.
18419979	0.089888126 2.6845572 0.5753321 -3.3198268 0.51118904 -5.9450827 -2.9713583 2.6478372 -1.0931946 1.3557569 5.251896 -4.6789517 0.49174333 3.5847828 2.8666067 -0.941205 0.121627145 -0.15349829 -4.8287935 3.6066906 -3.9337752 -4.9223847 -0.78947675 -3.6803248 -0.38091755 0.29921007 -0.39774826 2.2988577 -1.3070449 -1.5464026 -1.1342108 -1.655438 1.724792 1.0808469 -0.67177916 2.7988908 0.30076107 2.4769974 0.6595227 0.5669107 -2.4921372 -1.5575368 -0.63507026 -1.6219716 1.9472106 1.2905908 4.943718 -2.5950031 -1.4715872 2.2475636 4.8587584 -0.4433375 1.5126183 3.3013477 -0.21554203 0.5706205 -0.9805526 -0.9213093 -3.1911204 0.17616153 0.058458224 -0.8451563 -0.13874845 -1.0093534 0.552346 1.2009382 2.1201658 0.9704867 -1.2704445 2.0381327 2.2400599 -1.6552756 -0.2956208 0.42371958 -2.9288316 -3.709264 -1.6276716 3.2020373 6.232405 1.2900922 -0.10253456 -3.3626664 -1.744162 -0.6433193 2.1424713 -2.2944481 -0.22295758 0.3273495 4.008305 1.0092864 -0.79939413 -2.2069466 -1.1630011 0.70464903 -0.1950233 1.3613844 2.3858428 -0.92389685 -3.4066687 1.1385906 0.40011564 -1.7149384 -3.0654676 -1.3251054 -0.6365263 -0.6552559 -0.20389533 -2.52359 2.58466 -0.40929222 -4.013341 -1.1429569 -0.56232506 0.9559813 1.9761407 -2.1800063 -1.3240263 -0.77469945 0.89256406 3.7918081 3.1024473 -1.1387559 -3.2839117 -3.709043 4.5909357 -2.1032987 2.5616627 3.4365292 -1.6798706 -0.26837227 0.1960955 -1.9977078 -4.660056 0.6860817 3.3339083 3.5220351 0.331097 -4.9196215 3.6557748 2.1424787 0.060512275 -0.706958 -1.3523372 2.3884678 6.2604017 -4.005349 -0.07719252 3.0547004 -1.847743 0.3742317 3.6240978 -2.1417925 -5.4369683 -0.76855 -0.20716608 1.2360344 3.7856596 0.16377127 -1.6523496 -1.6340408 -1.4728848 -0.0078069195 -2.6625655 -0.5374785 3.450491 -2.6537375 5.211881 2.3408806 -2.2787874 -3.6496837 1.1818054 0.79149556 4.3346524 -3.6262944 3.1665726 -1.1100283 5.1716437 1.3951129 -2.9305556 2.149012 2.1811929 -0.08147116 -4.289358 -1.6457459 1.1126223 0.11448352 -3.8617063 3.2128196 -0.3201828 0.5141709 3.2848792 0.7303813 -0.68995875 -0.68610674 -6.259935 -1.3833582 1.6864053 -1.3620015 -1.3353972 -1.2803142 -1.1581931 -5.2575617 2.443944 1.4832165 -1.4385306 -1.2087619 0.09896513 -0.98503286 1.9893278 2.9516041 -1.3952112 4.3917384 -0.124612 2.8295176 2.4302833 -1.6642158 -1.1689401 1.2853966 -1.1046745 -0.93532425 1.6952882 -2.5549908 -3.7267299 -1.4297471 -2.0622613 -1.1666617 6.8002167 -3.3016276 1.1859778 -3.9689045 0.5920065 5.83895 1.8969644 -0.8065962 -0.052831024 0.31845894 -3.4118235 1.8666724 1.6790394 -0.03057843 1.8748097 -3.110268 -3.011576 0.41243023 2.0617635 -0.84353787 3.4126055 0.22509003 -3.189343 1.8876479 -0.25969148 5.4909544 4.3037796 -0.7715452 -4.783136 -2.3534284 2.4858904 -3.7535813 2.159646 -4.48592 0.49035913 -2.7494695 -0.07051413 2.133099 -3.7461302 -0.7219034 0.30732843 1.7291714 1.8372226 2.6335783 2.2808776 -0.019084409 2.2489448 6.053014 6.5571537 -2.5626214 3.553574 1.8347642 1.6239512 -0.26575676 -4.6557403 -2.9576824 -3.543054 2.3590662 4.1787314 -2.0636878 1.9008137 0.026525669 2.0950243 0.33261374 3.5578525 1.0289116 2.5349984 -2.594816 3.2022789 -1.4495728 0.5925485 -1.0695553 2.4680321 1.6382102	3-iodo-5-nitrophenol is phenol substituted with iodo and nitro groups at the 3 and 5 positions respectively. It is an organoiodine compound and a member of 3-nitrophenols.
46878593	-6.5711327 17.818113 10.541063 -1.209503 2.1071038 -49.436462 5.650594 -1.0806662 30.084589 10.690051 -1.3426397 -12.652065 -23.450552 15.858786 12.739209 -7.265231 12.948174 -21.515568 -58.851646 28.01354 -13.968686 -36.93565 -27.778538 -12.750461 -22.521458 5.7336187 6.6283073 14.906327 3.8974948 -14.879179 5.6895933 -4.4329786 7.9295864 21.7903 41.80706 0.24011087 -12.598066 25.297607 6.3936844 0.29698676 -27.533348 9.984729 -4.753759 3.1551244 -7.6818404 0.4977898 -2.2437637 17.614262 -2.8210948 51.947773 17.813074 -7.659371 24.815979 3.8140934 37.946114 0.32923096 -9.558223 23.90138 -9.209585 -5.6719203 10.957799 -18.292978 2.4465337 13.533983 -15.204393 -0.33839095 10.849155 9.899606 -2.2237298 -19.039907 2.1646304 11.706152 -24.65263 11.099126 0.43783224 -16.063328 -41.769257 27.959612 -2.7968533 5.66986 -22.66286 -18.228577 -13.352568 6.9652705 13.591504 -5.348669 22.87125 7.040928 19.67922 -8.730942 -2.8840077 -0.82841164 -0.7969918 8.662071 -4.2225995 -12.572911 21.763494 7.4371815 -0.056759506 -9.007895 23.691397 -1.5484788 -34.215717 -1.4072535 22.332642 10.324274 -2.5284507 3.8328528 4.7649894 12.218666 -17.99897 15.467888 9.991404 -5.361408 36.166473 -23.600355 -11.079323 12.774534 25.662437 19.9986 23.510336 8.247819 -28.990738 -9.146583 16.146545 -48.440655 39.711002 19.945387 -30.459173 20.291117 -0.09070957 10.740502 -30.157919 40.522102 52.705338 11.348106 13.199443 -8.368047 38.382393 33.70234 -20.482754 -0.07668157 9.630587 10.963499 55.10791 -19.068298 -19.393408 40.23466 -31.327919 5.739704 22.468048 10.288309 -23.85218 9.743902 -0.08868781 14.98159 45.31522 25.14861 48.960903 -10.677171 -45.552025 2.3255305 -21.788567 -1.7362334 14.991495 -6.682244 69.4368 18.829952 -26.68629 0.013384476 19.705992 27.39012 20.85743 -6.465481 -7.842615 1.7747246 32.771862 31.236578 -7.7052417 -4.6161046 -26.469479 5.886789 -24.462692 0.6250207 3.2017117 -9.043654 8.005391 -20.660261 8.343517 -2.7561703 16.752144 13.128748 6.025958 16.658335 1.9785839 18.8317 4.2397 2.6905851 5.276037 5.8220773 1.8979604 -4.072312 13.537142 33.07699 13.245105 -2.8935452 -6.031793 1.382309 -1.3903364 20.1669 5.3011117 -6.5166326 -19.12507 -9.9460745 -13.024319 20.998951 -6.0417137 0.5059732 12.664741 -15.507925 -5.750517 -2.2559505 -1.8576593 23.769789 -10.105938 -23.887993 -24.186533 7.6630526 11.421325 12.056986 0.2919656 6.145832 6.7912674 3.8921192 -5.9702287 3.5765288 27.42927 -1.9878994 -34.392353 -15.320387 -8.104759 -3.832332 -1.3020074 -6.1095285 21.076803 6.142124 3.768354 -17.944616 -6.5134573 -4.7357826 8.378119 8.427404 -15.821587 13.821443 16.457064 21.202078 -0.012684956 -36.690575 -16.566494 9.021837 -17.64512 -16.290052 6.702838 -3.0061946 5.2082396 -10.769136 17.83374 13.7202 24.503244 -5.328855 2.475305 2.170717 3.2243986 2.3260953 38.00473 35.564117 -3.7651975 -17.098434 18.476904 16.288008 1.6749997 -7.460897 5.358897 0.33224446 24.700193 -22.360386 -14.401269 -10.084292 30.046171 8.590455 12.457832 -14.731379 43.30009 -3.5432653 11.638351 -36.693775 -6.26143 -9.2825775 20.854908 9.92698	Beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc is a branched amino hexasaccharide made up from three galactose residues, two glucosamine residues and one glucose residue (at the reducing end); a constituent of human breast milk. It is an amino hexasaccharide and a glucosamine oligosaccharide.
71464658	-1.1563746 5.02721 -0.41275996 -9.601921 -2.2598476 -11.595264 1.0752743 3.603322 -3.9809568 -0.08360146 3.618236 -8.218986 0.3237907 -3.911593 -2.230026 -4.715008 -0.6292743 -2.156633 -9.157696 6.2177563 -8.203108 -7.3953514 -1.7807639 -7.558306 -4.1678314 0.5223903 5.885308 4.462268 -4.3152337 -8.789882 0.28372476 -4.549909 0.261419 8.993113 3.6582868 6.80683 -0.98035955 5.7837977 0.526684 11.660917 -3.9509118 2.3174279 -2.4044309 -0.85743093 -11.676946 -0.6434629 0.78219277 2.9554324 -2.9806347 7.5526786 7.2047386 4.3082857 0.16882044 5.525017 6.166881 0.10520974 5.3008547 2.6062973 0.10487023 -3.4917266 0.7439331 -5.6518316 8.807705 5.6355925 -9.319481 5.598676 7.544485 4.6361356 0.6261213 1.148518 1.9023684 7.486553 -9.2408 -0.17878307 -5.19825 -1.3974305 -6.4315286 -1.6263332 1.2266666 8.461282 -9.983307 -6.4869714 -4.2982097 7.5621676 6.8266788 -6.7155037 -2.5246851 6.1836815 5.6687894 1.0319905 -2.4621825 0.22481385 -2.2051947 7.7776513 -0.894863 2.9820213 1.5310682 -1.5858817 -5.8227396 1.3461621 3.1458418 0.8148843 -4.763637 -5.9853544 -0.74261653 -5.111042 -5.947959 0.25058356 -2.647119 6.0888305 -6.833836 -5.822515 -7.42346 2.0382144 0.71511555 -2.4909918 3.366685 7.4861484 1.5302708 6.252265 2.5834284 -1.3995961 -5.024587 -2.1096678 3.8843713 -6.7847023 12.116368 11.678083 -2.5588129 2.0557673 10.934487 1.884378 -8.192747 7.880794 6.886923 -2.710753 -4.0054955 -1.0342245 15.774751 -0.5099139 -1.5870477 -4.0567775 0.68055975 6.345417 10.947515 -12.63848 -2.7746174 5.610085 -5.9708433 -0.38073212 2.3483374 -2.0843894 -6.181898 3.6704028 -0.2054809 0.32018635 8.5532255 4.4919715 8.061999 -4.098823 -11.525899 0.24556942 -3.2504258 -6.9026613 0.90491396 -9.095474 14.385084 4.3134327 -5.723696 0.12343003 -2.8166373 6.496077 4.350513 2.9358764 -1.160347 -3.1610591 14.242396 11.547946 -10.996592 -13.293826 7.042521 -4.0648756 -6.540986 5.139071 6.6454287 3.991179 -4.9616556 2.0220935 5.128297 6.9762034 10.414623 7.8491006 4.3857594 -5.659585 -2.5227804 0.76276153 6.225733 3.4701004 2.4638484 -2.8281069 -7.4725366 -3.6255035 2.291046 7.3069773 -2.424333 -2.2972546 7.459162 4.0844626 6.6061835 5.5218697 3.0289736 0.075273216 0.64214194 -1.2327567 4.43522 3.1654403 -9.011216 -1.0492352 5.7715983 1.3555071 -0.15079305 5.4906983 -6.2582736 5.3205476 -10.216819 1.5143511 -3.6397226 5.898709 -7.9832544 5.892914 1.8331112 3.5284278 -9.930236 -3.6810615 3.4288912 3.1247075 5.5876827 -0.17352057 -3.2279234 0.47227797 4.1679688 2.5548334 -0.92955947 -0.95270926 3.5837967 -5.767516 -1.6955655 -0.9686628 -6.525567 0.7035985 10.096299 4.152111 -2.402816 4.277323 -4.353645 0.4839738 9.368783 -2.5503113 3.7187736 0.0294168 1.9554981 -7.74349 -1.4233114 -0.2999944 0.98133063 2.0581534 4.7435207 3.882999 6.555159 -5.3394117 -2.118964 0.55871975 4.46372 6.3561606 7.8147087 -2.334025 -2.1673803 0.09195535 -4.5979676 -1.9323893 -7.298071 2.176479 1.7099707 3.7693253 7.076682 -0.44675693 1.3353904 1.7070363 3.631353 -3.411171 13.017939 -3.987028 6.674862 -6.4309726 -3.835406 -9.207969 -0.3724559 -0.29983938 7.025799 3.8603399	Ala-Ala-Asp-Asp is a tetrapeptide composed of two L-alanine units linked to two L-aspartic acid units by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-aspartic acid.
444266	0.5138207 1.3305405 -0.2729367 -1.751308 -1.6727209 -4.0768957 -1.2637894 0.8453187 -1.368551 1.2189747 3.320285 -2.2289557 1.6487138 -0.53181815 0.6380925 -0.55658877 1.9680616 -0.16143388 -3.786635 2.4017584 -0.8956867 -2.569144 0.09844798 -4.2887816 -1.8855838 0.4417621 2.123747 4.366789 -1.8115022 -2.7449558 -1.2352321 -0.66323835 0.5172307 2.770769 2.8002276 2.6760757 0.9722595 1.8876672 1.03551 2.347668 -0.8279817 1.0936879 -0.31727022 -0.7706015 -1.7057073 1.0652958 -0.24878858 -0.40892047 -1.045894 0.70544255 1.8628931 0.83581823 -0.6120357 1.4512037 0.6633884 0.49983484 -0.907964 1.9695501 0.58539814 -1.1304102 0.7080944 -0.66888165 0.71968997 2.0714166 -2.255393 0.8850769 1.3127974 1.5166653 2.0497756 -1.4795849 2.5976608 1.7491335 -2.796521 -0.5029275 -1.5081706 -1.3486549 -3.8857656 1.7536024 1.8515878 2.709942 -1.8133602 -2.0618093 -0.79547244 2.399371 0.8440392 -1.7909546 -4.0654454 0.28421807 1.2336674 -0.23071596 -0.16994013 -0.32736826 1.1620384 2.1613543 -0.6300946 -0.28766638 0.052500308 -2.0596116 -2.1981378 -0.017863251 1.3853393 -1.0978552 -1.9498428 -1.4819833 -0.36268756 0.68242645 -1.319019 -0.35737303 0.31309825 0.889655 -0.058824528 -0.68085396 -2.9448957 -2.3910055 1.4690932 -1.2303371 -1.0688906 3.65212 0.9991909 2.7748241 1.7313614 -0.73206234 1.0878989 -1.5841326 1.0859046 -1.9230868 2.7893608 2.7509835 -2.3849242 0.6657767 0.031226926 -0.9398706 -3.5872881 1.5870726 2.2647903 0.42104504 0.34672025 -0.968079 4.8774467 1.9245249 0.6468565 0.3765291 -0.18262699 1.3617784 2.6137912 -5.2127943 -2.6022453 2.1810615 -0.34806877 0.016134337 -0.6627453 -0.6894507 -1.5987357 0.60780513 1.5122426 0.2897495 1.347902 1.368622 3.2119548 -1.7028614 -3.4250374 0.9917387 1.0023726 -1.1412184 0.6521728 -1.356369 3.475374 3.190272 -1.7840464 -0.2753944 0.024367869 3.0553374 0.7401685 1.1694133 -0.87426543 0.33526856 3.4353669 1.6073222 -1.3098521 -1.1151907 1.6372657 -2.6246696 -3.8945756 0.22847334 1.5051401 0.67508525 -2.6898758 -0.10116625 -0.5839777 0.37372184 2.978025 1.901696 1.96468 -0.2859686 0.3820643 1.763669 4.1088552 -0.5132933 1.2310605 -0.066580325 -1.5148306 0.65791035 0.6128818 1.7875565 -1.111998 -1.1824796 1.9979692 -1.2535403 1.7168108 -0.43432188 -0.26124486 1.176024 1.4655685 -1.3334652 3.1173618 -0.59716856 -1.1978152 -2.356542 1.6007144 -0.11894217 -0.018182445 2.837113 -3.3869166 2.1993961 -1.8296432 1.8602693 -1.7207375 2.4814258 -0.14798853 1.4041355 0.65273637 1.8050008 -1.3157377 -0.5867851 -0.79113424 -1.2702534 0.6869989 -1.2210147 -3.3735676 -1.2275072 -0.77175325 -0.040185183 -0.9901798 0.13632512 0.4337559 -0.63166165 -0.7826922 0.11290938 -1.7454318 0.10443381 2.45617 1.0352364 -1.1967303 0.85237217 -0.5412622 -1.0797344 2.824155 -1.188151 0.034013405 -1.5111308 0.0978909 -2.1553056 -0.9543153 -1.1447582 -1.4317815 1.1656529 3.6798885 -0.3605112 0.54583997 -1.808171 -0.704256 -0.15567838 1.6171952 2.4662306 -0.36610416 1.799695 -1.2064741 -0.16751185 -1.1398414 -0.32559997 -3.0911264 2.570283 0.96878076 -0.105368376 -0.61237395 0.21798956 0.6636935 -0.45669907 0.7769556 1.1330415 2.025587 -1.4753386 0.28696084 -1.062425 -0.9399307 -1.4985307 0.056565955 -0.3295667 2.6745136 1.9623692	Maleic acid is a butenedioic acid in which the double bond has cis- (Z)-configuration. It has a role as a plant metabolite, an algal metabolite and a mouse metabolite. It is a conjugate acid of a maleate(1-) and a maleate.
25447	-0.70155805 6.6622396 0.32599768 -0.5623066 0.18356985 -9.076234 -3.1085734 2.1567173 4.875082 3.0759327 1.1800321 -6.208607 -3.2473657 8.749357 2.7163599 -1.4720725 3.5891895 -2.360898 -14.074012 6.3008304 -4.7604556 -5.915535 -7.7664995 -3.237936 -6.048456 1.3704222 -1.2552338 3.4800167 0.4343604 -4.419464 1.5119467 0.6299331 3.078552 4.242677 9.680325 0.03109495 -0.090003476 3.731289 1.9175723 -1.7912197 -5.288748 1.0745403 0.03472582 0.03274758 -2.902194 -0.05802411 1.7834375 1.9474443 -0.51105475 6.6287336 5.3258815 -2.9526951 4.9998446 2.0502734 5.861063 -0.10545798 -1.8035458 0.74894 -3.4502509 -1.6971073 1.6981751 -3.9393215 1.0946883 3.670391 -3.7301023 -0.5554346 0.5178298 3.4131963 -1.6303583 -2.279328 0.010298394 3.0296464 -4.6299987 -0.0761659 -0.49120516 -1.6521167 -6.0525312 6.8791804 1.6149125 2.3942773 -2.1449745 -3.958389 1.3126702 4.1027427 1.0308176 -0.68632907 6.74154 0.61930126 5.1182218 -4.753786 -1.5727414 -2.7536788 0.725135 -0.38186505 -1.2346491 -0.20946103 2.6572976 1.1000359 -1.3357056 -1.7206908 2.120046 -1.6610309 -7.841898 -0.08402659 7.327323 0.40288478 1.9776652 1.5892191 -0.30309045 4.701811 -3.0149498 1.1302472 0.9997669 -3.1347027 8.384872 -5.230832 -1.1608915 0.7676791 7.3284125 5.6581135 5.227271 -0.2563463 -9.562359 -1.1312017 4.973518 -8.770302 10.369154 3.577381 -3.522472 6.029665 1.2410629 1.5149086 -7.72418 6.638549 14.26666 2.7533965 4.4515224 -1.511499 8.517823 8.678545 -1.8567803 -0.49071392 3.3626108 4.5071497 10.553602 -2.7098255 -5.0824323 9.367683 -7.849128 1.7789681 6.250298 0.66414976 -10.635327 1.2165924 -0.9396296 0.80584574 9.986226 5.663086 7.4948378 -5.3031073 -5.8295465 -0.22354746 -7.8879895 -0.95009875 1.375562 -4.3691144 15.6140375 3.6809046 -3.264521 -1.4631726 1.1740718 0.8600263 6.418168 -3.315088 1.1848234 -0.52368766 3.0471647 3.4822507 1.6770722 3.9169087 -2.9972665 0.10172588 -3.256214 -2.333657 3.905671 -4.4995675 -0.19667694 -2.45043 0.2087352 -2.7791994 7.633142 1.2376667 -0.07559849 0.37891713 -1.0760938 3.8286173 0.45503348 -2.1681042 0.49011922 1.0569407 3.6197631 -3.0366786 3.15546 6.611786 1.8720042 1.8779696 0.31525004 -3.916094 2.6779392 4.999843 3.1007767 3.0057168 -1.2422771 1.6879157 0.69835436 5.940796 0.9131475 2.2522073 0.3084082 -2.699637 0.4959889 -9.434684 -1.4528745 1.5946745 -4.104011 -5.767157 -2.6113718 -2.932592 3.4745948 -1.7860532 -0.7501844 2.357302 3.193193 0.8001828 -1.1610152 0.13274679 5.2995877 1.4482629 -2.1954947 -3.1512506 -0.9844593 -6.051817 -5.0678077 0.24972275 2.9269106 0.0037538856 1.9171054 -2.32664 -2.4361036 -2.775958 4.818082 3.781161 0.34453258 2.095247 2.728783 5.389933 1.0139922 -9.229963 -3.8507466 -1.2245064 -4.834974 -2.3886833 -2.0740767 2.2003481 -3.1012502 -2.3349645 2.676183 1.721812 3.0902686 1.6241834 0.34006897 1.8214196 1.1669528 1.6186395 9.199127 2.9344385 2.4711964 -2.3114238 0.6769154 0.73991567 -0.37300816 -3.7742777 -0.57019866 0.79264426 4.5916657 -6.636481 -4.6135807 -3.2941613 5.4993978 0.31155914 1.2812525 -2.17324 9.749082 -1.5024818 1.7314132 -7.2921047 0.27868515 -0.87494296 1.6716229 2.2795162	Coformycin is an N-glycosyl in which (8R)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol is attached to ribofuranose via a beta-N(3)-glycosidic bond. compound The parent of the class of coformycins. It has a role as an EC 3.5.4.4 (adenosine deaminase) inhibitor. It is a conjugate base of a coformycin(1+).
91854786	-2.0650687 10.318589 4.747069 -2.8725283 -0.58249474 -17.657703 -0.445768 0.017270502 8.305172 2.8750803 0.93915397 -5.0985465 -9.463632 5.665291 3.2617142 -1.2801579 3.5207675 -5.690557 -22.90086 10.452371 -6.892744 -12.517706 -9.1658125 -6.27378 -8.272157 2.9040332 2.1383498 5.616709 0.7401566 -5.783052 3.0962849 -3.7244976 0.046234995 7.775629 15.651267 1.9982791 -4.2908626 10.44866 -0.15687825 -0.082810126 -9.901139 1.4467134 -2.4080915 -0.46749288 -3.7015803 -0.117348604 -1.21731 7.2842097 -1.6037133 19.438953 6.4703474 -1.0823225 8.063692 0.30212653 11.326697 0.39319426 -0.8003207 9.036108 -3.1766727 -3.157923 2.3622918 -8.853631 3.2824326 7.757719 -3.7755542 -1.5575298 5.572875 2.2927146 -0.72015464 -4.9529777 -0.05489096 5.7366176 -6.763876 3.816265 -1.0493032 -4.0564 -12.511903 11.255154 -0.6078493 3.583691 -8.669983 -5.873881 -2.3050528 2.7169127 5.636584 -2.8683934 9.588535 4.4849496 10.593842 -3.5237725 -0.5802493 -2.4389625 -0.99180657 0.7574336 -0.07731697 -1.8661724 5.1871357 3.000409 -0.2384155 -1.6977725 9.102305 -0.356155 -11.546582 -2.5648894 7.30085 3.012214 -1.9947302 5.021324 1.2385788 3.3759859 -5.8217525 2.6138692 1.9323432 -2.9303916 13.2827015 -7.560811 -7.008751 4.896608 9.191496 6.3559303 8.300281 4.518208 -12.719562 -3.0248837 4.611694 -16.386742 12.772669 9.460223 -11.084553 6.321225 0.99530417 2.961507 -10.146089 12.555831 19.34598 2.7317214 3.3885818 -1.8092382 15.375805 9.757482 -8.974353 -0.5758026 3.6093116 4.931942 20.358513 -9.596588 -5.9517455 14.427404 -10.872954 2.6607363 8.098764 3.7363374 -9.581567 3.5896418 -0.7005363 6.201013 16.383095 10.897175 17.193256 -4.367824 -14.714955 0.34315357 -6.591766 -2.0467303 6.436859 -1.4708034 24.898726 4.147633 -7.3668857 2.668947 6.4285173 9.802727 6.67011 -4.359187 -3.8496044 1.807402 13.831944 12.080821 -4.656763 -3.8625834 -9.237408 0.4397011 -10.283983 1.3897433 2.9427466 -2.305979 4.0130067 -5.1129065 4.6890144 0.95095515 5.971418 7.2016215 0.8626044 5.5880475 1.0992875 6.705279 3.0875368 2.1774635 2.0214777 1.2781878 1.3176489 -0.22351184 6.041429 11.765266 6.195126 -2.3039355 -3.4167619 -1.0930514 -0.89612126 6.6310024 3.388067 -1.9065952 -6.4779816 -3.7304714 -5.2816 7.04279 -2.5343597 0.89507365 6.57733 -6.6911135 -1.8865484 -0.63607466 0.8233948 10.160779 -7.5193567 -8.265096 -8.472442 4.3730836 2.2838292 4.5189447 1.1477432 3.1932852 2.32173 -0.04211411 0.26160622 -1.2630649 10.9376955 1.0244176 -13.283503 -6.456866 -2.5091436 -2.7992582 0.24364433 -2.919497 11.680828 2.6980696 -1.1367681 -5.9881144 -2.027007 0.32730147 4.849958 3.925932 -4.4935317 5.2298675 6.3779035 4.131477 1.8485651 -13.794794 -6.091118 4.124624 -5.414034 -6.150567 3.9929 -0.69127625 3.1523454 -3.8522725 6.8203216 2.5101776 8.878463 -3.625913 1.146454 1.3148487 -2.4998827 -0.7470497 15.3505535 16.028324 -1.3790468 -7.351755 6.3178153 4.8730407 0.6981924 -1.9417396 1.5256201 0.396304 11.522981 -7.01968 -6.3199587 -2.2688143 11.536129 3.0149426 3.9597569 -5.0782657 17.231525 -3.9649088 3.630264 -14.283173 -3.1443746 -4.0006957 7.8422594 4.606038	2,3-dihydroxypropyl 2-O-alpha-D-glucopyranosyl-beta-D-galactofuranoside is a glycosylglycerol derivative that is 2-O-alpha-D-glucopyranosyl-beta-D-galactofuranose in which the anomeric hydroxy group has been converted into its 2,3-dihydroxypropyl glycoside. It is a glycoside, a disaccharide derivative and a glycosylglycerol derivative.
101135271	4.6277437 6.837769 1.6960688 -4.614553 -7.9586473 -14.11885 -3.042463 0.20859233 8.404672 12.940037 8.419296 -12.393443 -8.135237 17.463123 6.703521 -1.1934322 18.194826 -7.9349904 -23.106194 8.993827 -10.171349 -21.756384 -12.268828 -4.942173 -15.6337595 5.2060103 3.0497591 22.71618 -1.4180411 -11.267784 3.112206 1.8343458 -1.219656 13.559883 20.728634 1.7300742 -2.9335296 9.431243 -8.808764 1.8668208 -11.43885 4.302722 14.013444 -4.569192 -7.0159545 -1.956693 2.9824228 3.0552 -1.4877094 16.04052 9.933043 -6.710037 12.541581 -0.30996263 10.831116 11.725632 0.10549371 12.271202 -2.6707726 -4.200363 11.716838 -15.477799 -0.10941777 19.026077 -6.696938 -6.408287 7.6987505 6.786609 1.4013199 -8.4947195 -7.601321 6.0559683 -15.88259 2.8958526 5.4308815 -6.06376 -9.102414 15.597139 4.2286963 5.980133 -6.947744 -2.4435737 -2.5704477 10.601267 5.7892237 -8.175008 10.934474 -3.5093224 17.098001 -4.9956613 3.5594661 -3.8374164 -2.019471 2.1708446 -0.8251765 6.581221 4.510088 9.475482 -6.0462255 -3.8481932 5.712608 -9.039891 -12.300632 0.978316 10.107737 8.132856 -10.81491 -4.383191 -1.7637544 13.074113 -15.145308 5.488845 2.6492946 -4.4866915 12.188681 -10.212992 -3.71381 0.6877619 12.290275 14.890441 9.353492 6.2026505 -8.973561 -2.3608816 9.768463 -23.25039 17.35098 9.750298 -11.828069 14.593922 4.694578 1.9673971 -15.469925 7.839788 19.684286 5.158636 5.7278943 3.5358682 19.224264 13.291828 -15.031587 -0.73352265 3.361134 7.6428394 14.900503 -15.616414 -12.226516 12.050788 -13.201164 1.4449972 -0.8021751 -4.3362346 -15.71321 7.7704306 5.5470643 1.0211095 11.83854 11.597325 18.787628 -6.6008167 -12.330009 4.3172326 -9.468725 -7.334412 -11.823268 0.4104539 24.105984 7.174753 -12.152486 -4.982189 5.9024124 14.97119 2.9061823 0.37778234 -4.6994195 -5.294513 6.4750543 17.156494 -5.9946046 -1.5076816 -6.4713407 4.988537 -12.376748 -0.44025248 6.9738812 -0.8293825 -4.4751453 -0.6642715 5.8066025 4.2786856 10.45369 9.839936 5.0259843 -4.886391 8.215503 6.64848 7.623765 -0.92447644 3.2568998 5.412931 4.121608 1.5781281 9.615604 15.644373 4.6904655 4.360941 4.744026 -1.4695411 5.227293 9.856493 4.7009554 -1.2369651 -13.424296 -9.277678 -1.2310092 6.8263 -1.3004942 0.35125655 5.0040555 -1.1522244 4.7606206 -7.9745564 -4.525447 4.7255473 -4.6219287 -15.65388 -9.273662 5.7098746 3.5737536 10.553649 1.1139227 3.9366972 4.409884 -3.2598093 2.7362888 2.2366517 11.168226 -0.54055715 -7.858159 -15.185483 -8.175515 2.078848 -4.3831916 0.7619131 -0.33225998 2.3773816 -2.2831213 2.1489632 -6.5412784 -7.187671 4.3796062 5.727225 -6.073572 6.278414 2.0613678 13.219855 5.3714876 -10.733185 -1.7805482 5.754778 -11.040037 0.56834555 -4.57227 0.08130264 -1.4477746 -5.8014274 8.768734 0.6531485 11.052292 -4.9969077 1.8720485 -3.519543 -4.462201 10.20655 17.326077 5.2693963 -4.0369864 -0.042793166 1.4650509 -4.1112304 -12.665705 -3.631434 -1.744596 0.5207511 7.028404 -10.838711 -16.904161 -2.860703 17.841436 7.9058347 10.1604395 -2.6361837 26.78489 0.21259569 -5.5604196 -24.193377 0.4965458 -1.6875972 7.5553474 8.660235	Mogroside IE is a mogroside that is mogrol in which the hydroxyl hydrogen at position 3 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a mogroside, a beta-D-glucoside and a monosaccharide derivative. It derives from a mogrol.
40540923	1.0565541 1.6635848 0.9789745 -3.300161 -0.02551091 -2.376098 -1.1201515 2.4861488 -2.132521 1.6929121 2.21675 -1.9817207 1.0502295 -2.7000964 -1.1197045 -3.3228238 0.42308614 -0.092499465 -2.84936 1.2857841 -3.4580572 -3.7871964 -1.3184005 -4.231545 -0.4459284 2.146735 2.6710474 1.7149163 -1.8043826 -4.4504805 -1.3339946 -3.3358593 0.12511228 3.3616054 1.3237299 2.1743252 0.2774497 4.2628746 0.37774107 4.998152 -2.1986146 -1.4776682 0.58451784 -0.564987 -3.59491 0.9432454 -0.018204527 0.2763928 -0.9783093 1.8759995 3.068812 1.0491459 2.1797388 3.050275 1.9487276 -0.5941333 2.4328144 -0.93939275 -0.74981666 -1.164134 0.521787 -1.6758536 1.7639024 2.0328145 0.045469865 0.7616365 1.446453 -0.5793091 1.4010216 0.005653888 1.0032263 1.3793347 -3.3983035 0.08279331 -2.02623 -0.776851 -1.5042493 -0.28281415 -0.045301564 0.8228693 -2.1271994 -3.2897255 -1.4848849 2.0800161 1.5266001 -1.0106436 -0.8300853 2.1753905 1.5554317 -0.5596009 -0.145563 2.145258 0.052637924 2.1249566 -0.23972085 0.7600893 1.4795059 -0.66898096 0.2500577 0.10102789 1.3985026 0.51752734 -1.9945356 -1.0956149 -2.0050807 0.1669398 -0.6894633 -1.5779331 -0.1654881 2.7188516 -2.4823048 -0.30412388 -2.8270142 -0.06670378 0.7023003 -0.31120336 0.9129739 1.0867229 0.4650953 2.0985985 3.1788702 -1.0253043 -1.1721988 -1.0992017 0.64936453 -3.0102136 2.9851172 3.019414 0.4226775 2.388377 3.611389 -0.6214547 -2.1724007 2.263949 2.4017484 -0.018499888 0.276168 -0.16469128 6.3375244 0.9225442 -0.4134519 -0.66592795 0.037696153 3.1051104 3.2777395 -4.4931607 -0.4070664 2.5333014 -1.6362724 0.9612312 0.7423694 0.062423576 -2.6324914 0.23393829 -0.7030754 -0.36230314 3.60591 2.30624 3.7223785 -1.2744629 -5.6559143 0.6993586 -1.8168886 -2.6944726 1.9434336 -3.258116 2.6428778 2.1817875 -3.645803 1.4821764 0.17081441 2.1442668 0.8322225 1.3792441 0.012095191 -0.57936186 3.7829645 3.367169 -2.276174 -4.0491924 2.860608 0.026831187 -2.0450442 2.1341517 2.3947754 0.79800147 -1.68147 1.0313483 0.37908038 2.622879 2.4074047 3.8025055 -0.07073405 -0.27110854 -1.9724277 0.10432863 1.8003246 2.2993891 0.640274 -0.9864103 -2.8373706 -0.9556067 1.2549852 3.1474242 -1.6115638 -1.0689144 1.2947454 1.7083676 0.9856767 2.24399 -0.8411727 -0.08609656 0.8213383 -1.6623852 2.0513327 0.034898713 -3.761204 -2.2794328 1.219699 0.4988525 -0.061856963 2.6735494 -2.5169852 2.268142 -3.99747 0.4318155 0.1355938 1.5537626 -3.025921 -0.015068829 -0.43915498 0.3209533 -3.2516835 -2.5806148 1.5583671 1.0766788 2.9712915 -0.71202445 -0.47539222 0.53612363 1.9608815 0.4755211 -0.15260532 -0.3686564 1.4901245 -1.6473634 0.8025592 0.45254362 -1.7596941 1.0024054 4.094848 0.81129026 -0.742345 0.46632892 -0.7507682 -0.7083705 3.5924096 -0.9973979 -0.41435128 -2.4430437 1.8542336 -3.2108986 -0.5636033 -0.8211144 0.7051368 1.0368836 0.21500598 0.2069687 3.2264369 -1.6534542 -1.2208683 0.26771528 3.6712897 2.8267393 1.8018677 -0.114347756 -0.3151607 -0.37738162 -0.6104146 -0.4647482 -2.4207811 0.7176031 -0.026086003 -0.69903314 3.245785 0.37396446 0.9550855 -0.5955943 2.110918 -0.73211884 5.97741 0.02215588 3.0084877 -0.6471375 -0.15240036 -3.9974818 0.5676474 0.7030513 2.7376022 2.0100977	Butyrylglycinate is a monocarboxylic acid anion that is the conjugate base of butyrylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a butyrylglycine.
70679011	6.939592 22.091843 4.871705 -8.566067 7.298454 -25.212673 -4.1832876 16.722614 2.9577022 15.142822 17.32013 -16.25916 0.49549317 8.304199 5.6292653 -9.694168 8.500234 2.173145 -36.569744 13.792064 -20.088675 -18.14072 -18.390371 -20.706749 -17.281998 9.814607 4.455089 21.663424 -9.407181 -16.135715 0.20832634 -1.8787553 3.2066236 18.045256 22.890177 10.152758 2.506735 23.686253 -0.34223723 5.5734034 -12.16342 -3.0746837 -5.4131846 -8.879235 -23.102222 0.7829563 6.538414 1.5592594 -2.6788402 12.037522 22.512245 1.3947973 14.948334 13.580832 19.231483 -8.357609 2.5556953 -1.1396058 -7.615402 -14.912549 4.1436324 -16.442076 11.227482 22.13904 -2.5395555 -0.7017537 5.409708 0.90582454 7.3608265 1.7964832 1.2330484 6.6226683 -22.69163 11.052588 -1.1477065 3.7265239 -18.147816 12.435526 6.849878 6.5339594 -10.589419 -9.226336 -0.03931146 12.812135 2.3235874 -2.5500948 12.899014 6.9387717 21.054382 -13.811695 -3.2378125 0.8605283 11.065974 2.7146096 -6.0517964 -1.3767964 14.717059 -2.3447812 8.488515 5.805499 11.936998 10.556266 -14.049494 -1.9508811 -4.5976667 0.5540839 2.2430341 0.46315765 9.542899 25.153358 -19.569027 -1.9027544 -16.115767 -4.0962534 13.0772505 -2.67947 -4.6181726 4.257299 15.69949 17.642954 22.430696 0.15936929 -25.474386 -0.23681206 13.549343 -28.678415 31.088564 19.680607 -4.5938635 24.304525 17.890676 -2.6191728 -19.231995 20.537117 29.839586 -1.4570813 9.5609 1.3818542 32.215218 17.264772 -4.103582 -4.652119 5.2569075 18.391653 31.03839 -29.35221 -9.270079 30.23362 -28.155878 4.3038845 16.36164 -0.25661305 -27.335018 5.7624745 -9.626126 7.113905 21.19086 24.857735 30.453266 -12.972476 -18.988735 2.8624086 -24.17128 -12.442022 12.260209 -10.282841 31.402428 16.195164 -17.414661 0.9602104 8.419907 15.221675 11.72735 -5.389842 0.50578564 -5.9860706 29.823385 10.7899685 -7.061393 -8.197471 1.8967798 -1.7475033 -8.294113 -1.3063523 19.016504 3.8610086 -2.915013 -4.7843165 4.804275 1.8940166 15.800453 17.09604 2.5593123 -5.694586 -4.269619 9.138077 3.9608228 -0.65386087 -0.00036615133 -0.8652112 -9.770956 -10.188072 13.737667 16.45096 3.6579206 0.06482607 2.509584 -4.3463354 12.221925 12.64613 2.1830635 5.3516364 3.1708505 -1.382392 2.3019555 10.649168 -7.6631713 6.747678 16.340616 -3.4018652 -5.441487 -4.9855895 -10.555484 10.550679 -24.23605 -8.382813 -8.718923 1.5223137 -0.8855334 0.903744 0.5564878 12.79601 -8.627536 -7.3138256 -0.42238095 2.2899842 22.54036 -4.400879 -5.8817196 -6.107598 4.6746945 -0.92732453 -0.08835937 -5.944173 12.457906 -0.17549181 1.9443973 -9.78049 -5.723234 3.6180294 17.262934 7.2793317 4.6101694 1.9381387 -1.0725629 6.233215 8.042433 -23.188217 -9.071299 -5.2178774 -2.1208396 -11.75743 -6.0522237 -4.2937307 8.486649 -3.4361389 9.949896 -0.168002 12.432202 -7.8296194 -2.664563 4.010811 13.018154 -1.4318564 20.998384 11.658361 -5.043555 -13.819724 3.6655707 -0.24925555 -1.3860575 -5.185815 -9.398669 -0.0008480977 15.967734 -7.155787 0.602415 -7.979955 12.386873 -1.6428088 17.056286 -3.316363 17.23478 -5.822215 4.5498757 -19.02211 0.3322887 8.700252 7.710075 8.981762	(5Z)-tetradecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-tetradecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-tetradec-5-enoic acid. It is a conjugate acid of a (5Z)-tetradecenoyl-CoA(4-).
5319744	-3.0205317 2.6066163 -1.5733461 -3.218373 0.41424593 -8.327169 -6.3983817 2.4101553 -0.67473084 1.4167165 7.6319366 -8.790941 0.5507197 12.044292 7.8109145 -0.7408858 5.8170524 0.6126174 -12.244787 5.511838 -3.5090942 -6.0885577 0.59615576 -6.08084 2.0283396 -0.88219887 -1.327799 8.213402 -2.9683497 -2.5480814 0.0972788 -0.34072658 4.6011295 3.7569988 0.9689499 3.8884106 0.27091643 2.241794 0.923826 -2.2901177 -0.8911631 2.1994011 -0.51539135 -7.7237706 3.729304 -3.8929818 8.578555 -4.8461637 1.9141322 7.605715 6.7179666 -0.69277775 3.34492 4.1956987 -2.0449073 2.522251 -6.617847 -5.226224 -3.7666392 -1.1886514 -3.3778021 -2.7067842 -2.7486668 1.7380025 -0.8128165 -1.3389264 1.3549546 2.0372343 -1.2857313 5.5473356 3.0885966 -1.0468662 -0.15314929 1.4921261 -2.9054966 -4.939698 -7.6268907 11.535842 8.401511 8.238434 1.2562243 -4.8616557 0.19832373 -0.23532674 1.3233815 -0.87502825 -0.79297173 -3.3057024 10.795505 -4.55876 -2.2835157 -7.284669 -0.558551 -0.1995347 2.8492444 1.2454695 1.9478525 0.7821721 -4.5908327 0.44878975 -1.5691336 -8.529738 -7.6797204 -2.4321072 6.2502546 2.0502236 -0.23095262 -6.4030437 2.8066547 -1.7545011 -4.910522 -1.9206655 -3.1509275 -0.5432582 8.320503 -4.7791276 1.5297465 -1.9576062 2.5124881 7.5909286 4.838134 -0.16510926 -5.0599737 -2.0504231 8.364524 -7.2479086 5.263555 5.778468 -4.9331884 1.9926273 2.8647466 1.6818944 -7.4738846 0.2623115 10.792949 6.0135 -1.9461529 -4.1987777 3.1151142 8.589849 -3.9924586 -2.2861586 -2.6735291 5.120346 10.297428 -7.2443295 -1.174674 -0.0580305 -6.5498004 1.0276705 9.417294 -3.2230632 -14.643608 3.136851 -3.8758872 3.0547068 6.3771477 0.89907765 -0.12177099 -8.939282 -3.139615 0.36578906 -1.7243488 -3.6170962 10.028553 -3.293637 11.186351 4.656476 -2.3895857 -4.7765946 0.22448577 1.9593309 6.6738486 -2.644737 1.974305 -1.7680014 4.063572 1.5016496 -4.449554 3.59917 5.02282 -2.0773156 -9.412366 -3.9507942 3.9184515 -2.4298255 -5.7856812 3.8862424 -0.8346646 1.8781278 4.829508 -2.1913462 1.2846746 0.75444055 -7.3756137 -1.5761838 4.426253 -2.6845489 -2.1939163 -2.1874013 1.8688977 -8.686441 2.3753417 3.4994805 -1.0575595 0.21107218 -1.9135206 -1.8662095 5.204975 2.4634998 -2.1384206 6.759592 0.2761166 -0.54724234 4.6225815 1.0582367 -1.1559453 4.9264226 -1.6004843 -4.1549277 2.4251697 -8.777196 -5.81461 -2.5393968 -5.88835 -1.5162059 8.698005 -3.1468565 1.7636138 -5.9331183 3.5979273 9.708456 2.8560417 -2.922189 -4.636289 -0.32859045 -3.17075 1.7773952 0.6946989 -3.2484243 0.5125623 -6.2385454 -5.652496 0.33914256 1.9591756 -2.4723916 3.66454 -0.54388225 -2.9464102 1.7227511 1.2253838 5.995356 3.857722 0.1905734 -3.9079344 -0.8651935 2.2476935 -6.190011 1.5654974 -6.821057 -1.0756717 -6.0591984 -5.5569067 5.95665 -8.146841 -0.12078996 -1.7474735 0.85370183 -0.07003677 6.000257 3.6403532 -3.1897502 -0.36028326 10.517442 10.360993 -2.3806717 4.716323 5.2649693 2.5844777 -0.8320872 -9.417892 -7.0620046 -5.597015 7.4530787 6.0249314 -5.8322387 3.6401763 -0.06783213 8.425811 1.9250726 0.14454508 1.4861636 7.8480015 -2.0115914 2.4589338 -4.9266963 2.493221 -2.6406558 2.06707 5.4058275	3'-O-methylorobol is a hydroxyisoflavone that is orobol in which the hydroxy group at position 3' has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a methoxyisoflavone and a hydroxyisoflavone. It derives from an orobol.
10032103	11.730686 9.867936 1.902926 -9.655343 -14.16609 -10.013489 -11.039315 -0.7107114 -4.027275 16.857492 24.216013 -8.235176 7.104202 12.541388 9.993577 -9.008793 21.475397 -2.4198413 -22.676357 7.044586 1.4729481 -19.482738 -10.231298 -6.279893 -15.090231 1.3690118 11.096974 27.387873 -3.560929 -18.781437 -0.5352445 -0.21779549 -6.0436807 9.864797 25.585102 6.4191217 1.7208086 5.1099854 1.4955057 0.023181029 0.22599003 7.453645 12.999805 -8.138277 -1.5296803 6.4565706 -1.6373686 -1.7082926 -2.1908484 0.61183786 15.04709 -4.4168053 5.7575793 4.9533243 1.9147654 8.5419035 -7.352387 9.121318 -0.7128932 -5.8231387 13.646235 -4.566417 -5.6521335 21.103718 -9.004323 0.9955132 7.5391073 4.886024 4.796821 -12.569821 5.60638 1.1783092 -22.172798 -1.433139 -1.2332054 -3.4681487 -13.234276 14.654276 9.722873 11.291609 -7.757565 0.08411408 -2.1741867 20.426167 2.8799078 -6.3605757 -5.3759027 -12.297071 15.066266 -4.7241826 4.899968 -0.8064074 4.3944383 5.0849075 -2.7457573 6.9040866 4.157113 1.3050339 -9.261478 -4.4402976 9.957827 -14.4202385 -10.354789 -1.0174919 2.0535905 10.92381 -7.7848988 -8.257044 0.49683708 10.840118 -8.570496 8.146028 -9.810729 -12.766353 7.394683 -9.340633 -6.254798 9.307921 9.771999 19.145184 9.788464 -0.5744237 12.475276 1.6781931 14.790582 -24.102772 15.382606 9.765803 -5.746504 14.720146 3.1581619 -0.6231014 -20.875927 9.704581 16.228968 -0.86970985 0.39400536 -0.8625552 24.19871 18.467949 -5.1434946 -0.3610291 0.80090386 7.4534826 10.673784 -28.612406 -16.613008 10.90163 -8.42012 -6.833184 -10.672451 -1.9818894 -16.477526 8.330861 12.46399 -7.382707 -0.8221158 13.218155 17.93914 -9.674738 -13.930715 9.269469 -0.99096066 -6.3993444 -1.8482412 3.3686583 13.425273 17.594444 -17.499477 -3.9446535 2.5117514 20.334997 -0.598446 7.466873 -8.522852 -0.39586908 10.3728285 12.974193 -2.7902205 -0.9802903 -1.7580475 0.9314249 -17.629768 -1.2782224 0.935877 0.9547633 -20.103563 4.7957687 -1.414994 0.122835755 11.595768 12.821992 8.065019 -7.87995 16.213938 7.064367 19.356472 -5.876199 10.284294 8.174603 9.538108 6.51444 2.6786938 9.546093 -1.2171341 -0.7031485 10.164397 -7.4031506 11.831335 0.8932541 -0.31220624 5.8034415 1.9974031 -9.504348 10.552499 -2.1256392 3.634542 -5.6862288 4.3963046 4.274721 5.220964 4.526166 -10.634135 2.2731915 -10.240967 3.3098984 -3.929197 5.04034 3.6837797 13.295328 2.0868137 9.818634 3.6694906 -8.651165 2.124235 -3.4285839 -1.3847575 -8.588782 -12.230871 -22.600777 -5.8587227 3.8993952 -4.509132 -3.053747 -7.5756416 5.287895 -4.042354 5.6947675 -10.396802 1.3163085 3.8804774 3.2016356 -0.79395324 2.3858309 2.3799791 0.7614958 9.083293 -0.8564374 -2.3282068 -4.9683604 -7.7326965 -5.9912586 -11.489259 -2.6646903 -7.553337 3.6137295 12.087942 3.8513749 10.714528 -6.1372294 -1.7834997 -6.533004 -0.8742417 14.1426325 0.26435813 4.519154 -1.6898017 12.192591 2.9067454 -3.9701304 -21.128256 11.097916 -5.50954 3.0984397 2.7490702 -1.0708191 -9.32429 1.991764 13.640735 13.105498 12.378829 0.23972389 14.138845 3.9342535 -7.264782 -14.84159 1.1992697 2.6812642 6.713731 7.721919	Dinochrome A is a carotenoid that is 6,7'-didehydro-5,5',6,8-tetrahydro-5,8-epoxy-beta,beta-carotene substituted by acetyloxy group at position 3' and hydroxy groups at positions 3 and 5' respectively. Isolated from the fresh water red tide Peridinium bipes, it has been found to inhibit proliferation of human malignant tumor cells, such as GOTO, OST and HeLa cells. It has a role as a metabolite and an antineoplastic agent. It is a carotenoid, an acetate ester, a cyclic ether, a secondary alcohol, a tertiary alcohol and a member of allenes.
49852401	-4.6809063 8.209696 3.715129 -1.2658852 0.0027363189 -26.528698 3.6922524 -0.48769152 14.984965 5.796257 -0.7285992 -6.040013 -11.017072 4.5220156 5.357865 -2.9533699 6.348588 -11.557134 -28.375946 14.017403 -7.600672 -20.729351 -14.147579 -7.61081 -10.196774 2.9217832 4.6947436 7.563526 1.4946927 -8.574907 2.425341 -2.2097836 4.935569 12.447716 19.996624 2.644127 -6.005017 12.744694 4.7452354 2.0782263 -13.397019 7.1393056 -1.762012 1.2878528 -4.926334 -0.2621483 -0.871273 8.299144 -2.7538283 26.395065 9.908436 -3.4209712 12.611887 3.5189943 20.473522 0.721009 -4.701368 13.0093775 -3.9242263 -3.0221221 7.176118 -9.177657 2.7123156 6.8536673 -10.252269 2.0248837 7.260941 5.352206 -0.4097148 -8.589015 2.4343138 6.378593 -15.79339 4.2851515 -0.9355024 -9.1188 -23.151722 13.155124 0.073952615 4.2209883 -14.043895 -11.192861 -7.6421013 5.095199 8.176231 -4.871087 9.877364 4.062898 10.348148 -3.5665708 -2.5615313 -0.029069848 -0.61150336 7.978025 -3.3924913 -4.993858 12.1860485 2.6941047 -0.5510289 -5.4512672 12.3383465 -1.8577107 -18.021475 -1.3407516 11.075959 4.1092367 -3.9308236 0.31616002 1.7367054 7.5904527 -10.245221 6.605727 2.9631488 -2.0166302 17.557283 -12.685905 -4.1140447 8.876364 13.001085 10.73352 10.85048 3.5600681 -13.197468 -6.2374725 9.508113 -23.784262 22.30203 11.590438 -16.192541 11.314303 0.6315006 7.224053 -17.555464 21.74089 27.396257 4.9077578 5.6416306 -3.9189372 23.272041 17.49138 -8.649165 -1.2285327 3.9939034 6.728087 28.346283 -12.670338 -9.840154 20.919605 -15.537338 2.137685 10.323158 4.348387 -12.407531 5.6150436 1.4144117 6.3725443 23.865223 11.822493 25.554348 -6.486822 -25.571407 1.0546528 -11.741381 -1.44027 7.17185 -4.7247286 35.71687 11.426244 -15.831597 -0.33701134 10.496065 14.27151 11.479125 -1.4606225 -3.7843337 0.14875837 19.387102 18.324444 -5.4629316 -2.8987036 -11.951825 2.0376422 -14.41139 0.91741115 2.0586588 -3.588769 1.9099714 -9.8641815 4.1919756 -0.94579506 10.881261 6.609001 4.9913325 7.5287313 1.0166628 8.669681 4.0266733 2.3443651 3.050394 2.2193308 -1.592706 -2.694482 6.654579 17.715595 4.9809117 -1.0774416 -0.30694258 1.1856937 0.099235356 9.69463 2.7867806 -3.0910783 -8.498067 -4.0587378 -4.328331 11.483527 -4.5755568 -1.2177002 6.9182243 -6.3813334 -2.3189898 0.5939167 -3.9224696 12.397213 -5.892136 -11.386779 -12.010448 5.481613 3.9773598 6.9023805 -0.27356744 3.7774646 1.3764296 1.1931734 -2.391956 3.0312424 12.386248 -1.1794523 -17.346497 -8.070557 -3.6088893 -1.0712314 -1.755033 -3.152677 9.645679 1.319434 2.8834567 -8.640014 -4.464225 -3.1881816 5.7683406 4.656464 -7.8968296 8.010661 6.8987236 11.021345 1.5757608 -18.277248 -6.901471 4.5113153 -8.008327 -8.239342 2.3393102 -1.4855204 1.6636658 -4.499056 9.24764 7.599939 13.505802 -3.4513938 0.69790846 1.1034702 3.5735245 3.0364966 18.3557 17.133305 -3.2007625 -8.328744 8.990468 8.851686 -1.3394275 -2.499577 4.9393125 0.38835025 12.08629 -11.740297 -6.6325607 -4.1132393 15.097589 4.233897 9.550639 -10.154549 22.374922 -3.042242 4.298588 -20.93763 -3.6252875 -5.309879 11.739305 5.574787	Beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc is a branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having beta-D-glucuronosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively. It is an amino trisaccharide and a galactosamine oligosaccharide.
10077129	1.1909415 11.278966 -4.3546705 -4.522584 0.9157091 -14.752497 -13.779621 3.730904 -3.2675524 8.8739605 10.637419 -9.277453 -1.9805356 14.589886 4.268578 -1.5580511 8.660731 -1.4407655 -19.74959 12.03253 -11.88283 -8.271063 -6.356566 -9.287691 -6.9995055 -0.3099232 2.0539608 14.536892 -3.7529073 -6.768227 0.7713373 0.015877988 1.4038998 11.071796 10.43422 3.7446275 2.276346 7.201353 -2.579896 -3.918933 -7.809236 5.5999556 6.6235085 -0.84193105 -5.2858043 -7.573301 9.531038 -4.121752 -0.98394877 10.116908 10.49982 0.09497389 9.209044 2.4228358 1.0162052 2.894599 -4.8590307 0.2804383 -5.7626457 -2.5614185 3.1468737 -3.2047253 -1.8894525 9.110076 -3.9180143 2.2471507 2.9477425 2.839581 4.176293 -0.7382673 -1.5545443 4.163868 -6.5959067 1.4766165 -1.7069256 -5.672374 -12.561903 15.869981 9.547956 10.384409 -1.6614344 -4.9680185 1.6280575 6.1686974 1.3883853 -7.5747232 1.5244538 -2.9525578 18.59669 -7.3459606 -2.3075 -7.4012117 -2.0372648 3.2292047 -2.7232018 2.3485522 3.5379949 -1.8951333 -5.2167406 -0.07637953 -0.55056345 -7.5081854 -11.777027 -1.5314165 8.435095 4.5875726 -5.614274 -7.036233 -2.7821217 9.158269 -12.659639 -3.2262504 -0.2020345 -5.3516192 10.662485 -9.31731 1.7459493 7.6327677 5.4030657 10.501593 7.200296 -1.5569959 -9.365797 -5.293025 14.601802 -14.358921 17.46722 7.6301084 -4.5839024 7.6488976 8.987807 1.8276708 -14.282605 9.75016 15.038385 4.12621 4.250183 -3.874288 7.190208 11.175468 -3.8342085 0.64525354 0.29093403 5.830563 14.402212 -9.690393 -7.432825 10.172525 -12.621905 1.9022048 9.589415 -6.06543 -12.143005 2.7580087 -1.8475615 -2.2794073 10.55179 4.1254764 8.706868 -10.796867 -10.966816 -0.37682676 -9.979303 -2.9177556 1.8040657 -6.039002 20.069817 7.7449446 -9.056305 -4.428537 0.39873 3.593792 11.456785 0.15969811 0.21509881 -4.196738 9.611128 7.8532248 -4.995402 2.555032 4.3073974 5.330841 -10.30279 -1.5274789 7.528261 -0.049453616 -4.932503 -0.9396389 1.7867523 2.0033855 13.607222 3.9924903 4.34362 -2.1705782 -1.8736799 -1.4818672 7.526147 0.6337874 1.1940532 3.745268 3.8563845 -9.931283 5.367917 8.860983 3.014733 6.2713194 -1.2092808 -2.2946558 7.6875114 7.6609974 -0.31069678 5.4404073 2.3824506 -0.07727756 6.5283732 7.670379 -0.2908448 -2.1160502 -5.0301056 -4.621381 2.5405674 -11.787499 -11.4890785 -0.46216035 -8.691306 -4.425919 0.74906904 -0.5379322 1.3530927 0.044318534 1.7599356 9.459774 5.9316545 -1.8694263 -2.7304175 3.1973517 2.0733578 2.675091 -3.1964316 -5.528244 -2.6531022 -8.828637 -5.9808497 1.8740034 -1.0769169 -1.5706605 7.074004 -0.54792184 -7.0552225 -3.163382 6.459821 8.408971 4.7089105 1.7276847 -4.7162714 3.3907378 9.096498 -9.996743 -2.3957138 -4.9862566 -4.3704576 -2.657727 -8.453572 2.0517886 -10.132875 -4.840011 0.3717991 -0.5973824 5.2071676 6.613094 0.9816334 -4.831897 1.2896814 8.775965 17.687342 -3.266262 1.3914411 -0.42272297 2.2186284 -3.4560235 -13.869655 -8.046176 -3.1761665 11.814505 7.802554 -9.00183 -0.39280915 -5.3612256 11.796247 3.1169047 4.145584 -4.3913517 16.703403 -4.590169 1.423811 -13.228031 2.0004356 -0.2569281 2.4086075 9.916135	Vorapaxar sulfate is an organic sulfate salt obtained by combining vorapaxar with one molar equivalent of sulfuric acid. A protease-activated receptor-1 antagonist used for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (MI) or with peripheral arterial disease. It has been shown to reduce the rate of a combined endpoint of cardiovascular death, MI, stroke and urgent coronary revascularisation. It has a role as a cardiovascular drug, a platelet aggregation inhibitor and a protease-activated receptor-1 antagonist. It contains a vorapaxar(1+).
52951055	-2.0384498 3.423656 -3.3745162 -8.6575165 -4.2385798 -10.125471 -6.2894306 4.1804223 -2.0796137 6.10714 10.795564 -10.518529 5.63211 11.496862 9.491723 -5.1085005 8.713034 1.5324471 -18.760393 -2.5768704 0.4293026 -12.666699 -2.8059301 -9.06127 -0.2753482 -2.1930673 0.89668906 18.142263 -4.787586 -7.5449514 -1.5018194 -4.1910424 5.3626966 5.106931 6.0079026 6.111815 -0.37828666 6.0510387 0.62397593 -3.98463 2.0829062 -0.46582246 3.2101033 -13.285137 -2.7571948 -1.1726068 5.5620127 -1.1803355 0.9837027 9.006201 9.834149 -4.059147 8.777957 9.832232 0.51610404 3.778669 -11.091651 -4.086625 -2.0817823 -6.073443 3.15087 -6.3069544 -3.0759697 10.297562 -4.333554 -0.32170725 5.611359 0.27557924 2.3510463 4.718787 5.770251 0.8718096 -7.575533 2.4427884 -2.8736427 -3.829054 -9.513496 12.298522 10.538438 3.725166 -1.0593716 -3.1702132 -2.0809493 5.030758 2.000168 -3.0480847 1.3550918 -6.2665634 13.326366 -4.370994 -0.50772774 -3.1913474 3.6856575 -0.57103777 0.94058174 2.7568479 5.0664287 2.610604 -5.0528336 -1.5918796 2.1310697 -9.474984 -13.216375 -4.0797124 3.710189 6.0665097 -1.0353445 -5.9435782 4.782141 2.2944884 -6.383129 0.1287084 -7.56304 -2.658044 6.556501 -5.835458 -1.3068095 -0.75082695 6.0007644 15.978973 8.04408 0.95562303 1.3264809 1.7008309 9.3641205 -16.978453 9.834953 11.055044 -4.555453 7.80068 4.567626 -0.9526258 -14.678131 2.848249 17.526442 5.8101497 -2.2801428 0.123459876 16.374315 13.572026 -7.3884954 -1.7368729 -3.084942 7.8635836 11.788758 -21.855125 -5.4881015 0.9816463 -15.33392 0.36094064 2.2531614 -3.0897675 -23.85328 8.110488 0.76798487 0.766079 8.872348 7.94558 8.115971 -10.978128 -9.795921 3.1430216 -1.4673394 -10.462205 7.218857 -2.405533 12.5609455 10.3339405 -8.850056 -5.7293377 1.4530267 11.110876 5.4549623 -0.7464362 -3.8286338 -4.0426583 10.9291525 6.689383 -7.375401 1.6392345 1.6522012 -1.7571317 -16.246935 -4.7723284 9.142736 0.8248458 -12.059854 5.5122743 -0.03209218 3.6952717 6.1043797 7.2834773 2.6642375 -1.796189 -3.6241071 -0.55736715 13.007504 -2.4465132 0.6914563 2.5567427 1.8258421 -7.724395 4.5174723 7.565878 -1.2542635 -2.720602 3.1152563 -7.051968 6.7471695 2.1371524 -4.9660373 8.966446 0.16654882 -10.736507 7.8171353 -1.5031983 1.443954 3.1276176 3.8332834 -2.4670572 3.8209496 -2.2172737 -9.4337 0.945006 -12.801853 1.3281626 2.5429955 -1.3919523 2.476887 -1.2290646 6.1634345 9.718264 2.2038496 -6.268313 -0.67952824 0.66287446 -0.8427056 -2.113083 -5.286045 -11.585754 -0.8275359 -1.9612864 -7.52244 -0.89585257 -1.4144213 -1.2099293 1.7064644 -0.0828854 -6.4645195 4.4083614 4.8624434 6.774343 1.44286 3.145561 -2.2317853 -2.4601758 6.0445776 -6.7941713 -0.938341 -7.8555164 -2.350677 -13.373093 -8.184081 4.226815 -7.3198366 4.2961955 3.5366375 3.676415 3.6328535 0.95819527 1.1825907 -6.7322383 0.99087286 15.983027 8.512724 2.1755497 3.4275 10.34839 3.0109496 -1.9416918 -18.57102 0.7643311 -8.907121 6.1447945 9.192354 -6.133097 -1.39651 0.008945152 15.824167 7.8131094 7.269079 3.4028208 12.532427 1.4108634 0.006164387 -10.467737 6.6084604 -0.9305856 6.0788994 6.7775536	Sanggenol H is an organic heterotetracyclic compound that is 5a,10a-dihydro-11H-[1]benzofuro[3,2-b]chromen-11-one substituted by hydroxy groups at positions 1, 3, 8 and 10a and a triprenyl group at position 5a. It has been isolated from Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, a polyphenol and an organic heterotetracyclic compound.
14068965	0.8528637 4.709986 -3.397749 -0.04572992 -0.94192123 -1.6949925 -5.165134 -0.06266199 -0.73974925 -0.3952628 3.2437959 -2.927068 0.9605427 4.470124 0.5020028 0.4940316 2.70594 2.8038988 -4.591866 2.8839688 -2.5162432 -2.357708 -0.37999237 -2.2176793 -1.631736 -0.17076012 -2.3588634 3.7266736 -0.79387105 -3.661955 -0.5084134 -1.8790928 3.5201294 5.312109 1.3127816 2.403691 0.62657136 1.2081462 -1.1076815 -1.353477 -1.7944912 0.89317113 4.1463237 -3.356275 -1.1377779 -2.1053286 4.1748137 -2.6271913 -1.5787964 -1.0034928 3.5363092 -0.8512999 3.2261133 2.284594 -2.5281873 2.2750995 -1.5545418 -1.1328225 -2.3253324 -0.31642607 1.0306802 0.09579403 -1.2155888 4.9233084 -1.9343228 -0.27426293 0.99815816 3.4076302 -1.0081751 -0.6151302 -0.6413769 2.4203403 -0.33146387 -2.4806008 0.38194022 -1.8731194 -1.4363884 5.633288 6.2315836 6.086975 2.5180993 -3.298194 1.1184516 3.4539895 -0.6900373 -1.5225612 0.7792292 -0.5334698 6.56833 -2.0634089 -1.1776626 -3.4148226 -1.9994881 1.1514273 -1.4709758 3.8543408 -0.89968973 -0.098084375 -4.901337 0.0604328 -0.7184686 -4.5055585 -4.1355247 -1.4662076 4.128008 1.0860279 0.64778805 -3.7509265 -1.2296053 3.8969977 -1.6501243 -2.751054 -1.3575552 -1.7926961 4.7576113 -1.182392 1.5204945 -0.5209697 0.54403204 3.84191 1.4594059 -2.9605064 -5.2215266 -1.3498199 5.9941564 -5.062389 5.293224 2.4389784 1.4378736 2.8710685 1.5789948 -1.7617872 -6.288214 2.1417823 6.998896 1.8642517 0.76437104 -1.5080864 1.2472923 3.9019864 -0.18769425 0.017164703 1.0215127 0.9506233 3.7726665 -2.5011482 -4.0780005 4.217932 -2.9036894 -0.1874867 2.7898076 -0.6375207 -5.178092 0.48080242 0.5172819 -1.3342675 3.8322384 0.007233411 -0.19604027 -4.221308 1.0403016 -1.0597197 -6.238031 -0.055709846 0.6622726 -3.2891784 8.021885 2.7352734 -3.0292137 -2.860179 -1.9163492 -0.13095485 4.619131 -2.6106203 1.7363815 -2.6902294 1.5547061 0.44232488 -2.340839 2.80128 1.5766293 -0.18763949 -3.7342043 -1.9059103 3.8335252 -0.11876464 -4.276365 3.9068842 -0.13869508 -0.52576244 8.122055 0.7336228 0.48876023 -1.8105416 -2.0171478 -0.92230874 3.9593022 -1.9258635 -0.57096255 -1.0320915 1.9859622 -4.1314607 2.1620543 2.661094 1.9316322 2.2227373 1.2112275 -3.095498 2.2266142 1.7619127 0.09076945 4.4390416 2.1470141 0.019922342 5.33839 0.13645637 -1.41597 -0.24727803 -2.1711934 0.062207878 5.394555 -7.85235 -3.1794896 -3.581852 -3.8289592 -2.218294 2.4429004 -4.375217 1.3327416 -2.1626484 1.5827279 5.3594255 3.5756838 -0.73710996 -0.42433545 0.7981159 -0.3992384 2.487265 -0.32560736 -0.50920814 1.281507 -6.0711684 -4.241667 2.948393 -2.9875605 -2.860611 3.8786137 1.9269055 -3.7741444 0.08350618 3.9746802 3.1661086 2.0545979 -0.4877629 -3.041125 1.2048268 3.132927 -1.55015 0.5668502 -5.061857 -1.5718765 -0.7436505 -4.8154283 3.4555397 -4.741732 -3.0671663 -0.72075707 -0.2777065 2.238403 2.3999383 1.692625 -1.1871376 -0.620405 5.723767 6.7082696 -3.7985878 2.205356 4.978806 -3.43199 -1.9529088 -5.8490596 -5.0252714 -3.1127484 4.959981 2.0826561 -1.8412204 -1.0720745 0.15952596 2.3470004 -0.92352015 1.4568949 0.042824715 5.985916 -1.854736 2.3228858 -3.2022178 1.6074182 -0.46860307 0.33976862 2.5131712	5-chlorospiro[indole-3,2'-[1,3]oxathiolan]-2(1H)-one is a monothioketal formed from 5-chloro-1H-indole-2,3-dione. It has been studied for its anticonvulsant properties. It has a role as an anticonvulsant. It is a monothioketal and an oxathiolane.
44588896	0.30505905 4.9580035 -2.3007529 -1.6003227 -0.37776932 -4.913558 -5.6614842 0.8320908 -3.545735 1.9428685 5.2478557 -4.4694996 0.9440902 7.952387 4.5189734 2.6873896 5.1964445 1.5861391 -5.933936 4.853528 -4.672983 -1.2770603 -0.24851096 -6.1846046 0.979246 1.2474391 -0.97468734 7.4839797 -1.2203642 -0.70433944 -0.582581 -0.6213963 4.142276 3.9125307 0.58036184 1.789771 1.8012176 1.3823274 -0.82865804 -1.5736846 -4.0469775 1.1076609 2.761984 -3.5879545 1.5193048 -2.8559825 6.2564507 -3.9453557 0.34843138 3.847042 4.0222836 -1.009832 2.512728 1.1257167 -1.9563205 2.0888534 -4.622609 -1.591021 -4.280698 -0.13759327 -1.863965 -0.31097686 -2.06063 3.0923207 0.19478747 -1.1496778 -1.540267 2.1645906 -1.5070112 1.3757138 0.963271 3.946036 -0.75118226 -1.3534052 0.25771245 -4.109965 -4.713142 7.8349957 7.547855 5.133015 2.6452394 -3.4072242 0.692077 1.5692325 -0.036124647 -3.323044 1.1697247 -4.238834 9.956591 -3.3185966 0.18334104 -6.3721514 -2.041093 1.1425462 -0.42982614 3.2418256 -1.7703202 -0.08980637 -5.9288588 -0.7595665 0.6002249 -7.5901904 -6.902574 -2.215878 6.646188 0.66032934 -2.1861506 -4.4332943 0.8585896 1.2419032 -2.4111316 -3.4629605 -1.4013634 -1.6117158 7.466043 -6.4049177 1.95348 -0.30852035 1.7493155 5.753302 1.7014697 0.4542703 -5.603563 -1.7973387 9.487086 -7.4661617 5.2679434 4.3311224 -1.3997247 2.588169 2.4175668 0.6560189 -8.906488 0.82955474 8.445409 5.4014654 -0.65910923 -3.8599243 1.6505028 5.771896 -3.6367712 -1.28659 0.88579625 5.124006 6.8759727 -4.5551333 -1.974538 1.33189 -5.6558285 3.2583818 5.763462 -3.5826 -11.273729 0.95424837 -2.182042 0.245476 5.3948126 -0.36315387 -0.46939024 -7.7544885 -2.2116876 -0.42736924 -4.923819 -2.4581897 2.21068 -2.6171408 8.7958555 3.080476 -1.5307193 -4.7742424 -3.7319922 -1.3605065 5.645174 -1.9980166 2.4879086 -2.351533 0.49700737 2.0336285 -4.0049353 3.8155768 4.8977537 -0.45037967 -6.7995386 -2.0470128 5.2452073 -2.3583896 -4.279463 1.4498428 -2.2228088 1.2705026 6.1216593 -0.9941696 1.3623924 -2.1085124 -6.887229 -0.71882313 4.328911 -1.9558095 -1.3911135 -0.39075238 4.5980825 -7.4828105 3.6373272 2.4549007 1.0575514 1.015333 -0.5200984 -1.8901356 2.9823742 3.5082822 -0.2434398 5.9219713 0.47617623 -0.34675962 5.579058 0.97688 -0.7373916 0.75204384 -2.2106853 -2.9356306 5.2920895 -8.276766 -4.530574 -3.3046856 -5.7755136 -2.9659173 5.1079655 -3.0731082 0.31060553 -3.50729 2.6408553 6.347302 4.0199604 -1.2330136 -2.7859368 1.0170476 -2.8965635 1.9932141 0.47496793 -2.459308 0.1344577 -7.349059 -5.4240174 1.457207 -2.2011633 -2.154909 2.997619 1.0509995 -2.530107 1.886366 2.077277 7.751733 3.382103 0.35686314 -3.9513197 0.80142057 4.4171295 -7.088087 0.9518107 -4.4591093 -3.8011916 -2.3221023 -5.3714743 2.4793556 -10.038987 -2.416478 -1.6567428 0.46559182 1.8168931 5.1814394 1.8410444 -2.2898867 -0.3228965 9.01431 8.09585 -5.4698143 2.6955411 3.8141592 -1.3395286 -2.0912077 -9.265641 -7.269411 -5.5732646 4.9230003 3.9929972 -6.0549564 1.972678 -1.3566984 6.0589848 0.3576508 -0.16730262 -0.35600075 6.7061257 -0.7091429 1.7688925 -4.453934 2.9862366 -2.9976206 0.96587074 3.4186242	(R)-SKF 38393 hydrobromide is a hydrobromide obtained by combining (R)-SKF 38393 with one molar equivalent of hydrogen bromide. It contains a (R)-SKF 38393(1+). It is an enantiomer of a (S)-SKF 38393 hydrobromide.
5781	-2.152762 3.893606 -4.909263 1.2692918 -2.8284318 -0.4874783 -0.31837374 0.45361388 2.4749186 -1.6369096 -1.0142097 -2.4954116 0.790969 4.802953 -1.0720706 -0.87926984 1.9390903 3.1144943 -4.1637177 0.39800644 -0.83233273 -1.9655305 1.1165949 -0.85765547 -1.1747247 -1.9360408 -0.86373866 1.0289538 -1.752157 -2.2155218 -1.8010397 -0.89502716 2.2840111 3.6215096 2.1755414 2.9871368 -1.2889024 -0.49332544 -1.5608741 0.32897377 2.6271148 0.6802312 -0.4990168 -2.8728263 -2.0547452 -0.9155073 0.60003865 1.2481537 -0.15172091 -0.9636122 3.6577704 -0.09658189 1.1067061 3.569666 -1.8805461 -1.0868305 0.061821148 -3.5195806 -0.29615685 -0.08855453 -1.1223214 1.8973783 -1.3833982 0.0080951005 -2.9166632 1.0875472 1.7098085 4.9683337 -0.55553985 0.40448952 1.1691583 1.8869684 -0.94858587 -2.2264755 0.27032706 -3.7491162 -2.2715197 2.9593172 4.578444 5.4573812 0.41618997 -3.5936668 1.7222973 3.400951 -0.6185105 0.21389848 0.49622238 0.16373958 2.4954443 -3.5116122 -1.8433821 -0.11008366 0.20072344 1.3413832 -2.6330976 2.382285 1.6802299 -0.4331677 -1.1626643 -0.5273691 -2.4491477 -2.446056 -4.098543 -1.1717523 4.147596 -1.1489619 1.6906157 -2.1135893 -1.1907411 1.9557586 -1.9094354 -3.0738971 -2.5686324 -0.4601111 2.6859717 0.88050145 1.104984 -1.992833 1.8397167 2.574714 2.0317366 -2.3289626 -6.0994186 -2.707612 3.6188674 -3.3657026 5.846804 0.07949044 1.812633 3.1835134 3.069406 -2.2653446 -2.4446468 -0.30773163 6.7698994 0.6609173 3.183562 0.45790032 0.80773073 5.4448786 -0.43180263 -2.0925524 -2.3485959 2.8709254 3.8523448 1.88484 -1.7381486 2.663485 -0.9192177 -1.6201183 1.8889322 0.32394657 -8.841527 0.28509906 0.3922507 -2.5742183 4.051515 -0.17676324 -0.4211946 -3.102846 0.6346017 2.3408816 -5.4881225 0.8050379 2.4620793 -2.9971154 3.856756 1.785808 -2.1594758 -3.3460357 -1.4865513 0.8544649 2.8548186 -2.6804206 0.21462041 -2.039476 1.4458795 1.9477881 1.1709644 3.4812603 0.082446456 -1.2723968 -2.0099413 -2.2829545 1.1450548 -3.4636335 -2.8956492 4.3644705 2.0426466 -1.9529679 3.413979 3.114132 1.963569 -1.124206 -2.4409432 0.20245409 3.292542 -1.5995044 -1.447309 -0.3694069 -2.2085793 -4.5437555 0.97635293 3.1098945 0.38697574 2.5065734 1.0418569 -4.215631 2.3902194 0.57672006 2.2455413 4.1513047 2.6286218 1.4002746 3.4672792 -0.8792823 0.031474918 0.4026151 -1.473884 -0.8623785 0.79081756 -4.447934 -1.2192429 -1.3658745 -3.8069015 -2.1192627 2.3523858 -2.6450667 -0.25151286 -3.8075585 -0.17246765 2.7833183 2.5637195 -1.3966229 -0.63232577 -1.4223055 1.273729 -0.16003199 2.0988712 -1.5860599 0.48017365 -5.1003695 -2.7639418 0.053279143 -0.48073965 -2.8441088 2.646158 0.3452465 -0.4167365 0.095029995 5.061665 1.1425178 -1.095134 0.26020998 -1.6386342 1.3293693 2.8087761 -2.6753726 0.91343564 -1.9140533 -0.0505324 -3.3226595 -4.7580714 1.3161703 -3.1612976 -0.065708295 1.0214199 1.23911 0.29628628 1.0163053 1.9325306 -0.8472796 -0.47588405 3.7528017 1.2194971 -0.15561779 2.65416 1.3276616 0.07385182 -3.5950866 -5.233442 -2.590289 -2.2949595 2.4311535 3.406113 -2.4316363 -1.8363235 1.0406783 3.1094148 0.28961903 -0.91537696 -0.6396396 4.651769 -1.2657174 1.5440813 -2.0468307 3.1814098 -1.5656697 -0.33532512 1.6654022	Alloxan is a member of the class of pyrimidones, the structure of which is that of perhydropyrimidine substituted at C-2, -4, -5 and -6 by oxo groups. It has a role as a hyperglycemic agent and a metabolite. It derives from a barbituric acid.
56927988	2.4637446 10.245785 5.071203 -9.593402 2.523523 -14.853163 -4.349095 5.463251 -2.829316 5.652056 8.085693 -11.071325 -2.2036047 0.01774758 0.8635378 -5.676106 1.3790345 2.5781524 -22.54954 4.5455427 -9.414332 -11.546947 -4.1952147 -16.723593 -7.967063 9.7820015 2.869186 11.497949 -6.2736034 -9.847225 2.7219768 -7.0356393 -0.45043296 11.198235 16.283813 7.843804 -6.9126587 18.685528 -1.8168229 8.480036 -7.196186 -9.917691 -1.5202647 -1.7574772 -12.630701 0.52466977 -2.927205 6.9167514 -1.5003936 16.838055 11.263186 4.2949104 11.215047 6.1352906 11.834441 -7.1458197 1.0748279 3.6063907 -0.5620115 -5.6329207 -0.43025866 -16.086391 3.5477722 16.492956 4.221459 0.5277916 1.9562747 -0.5901842 2.88328 -6.4941397 0.5589522 0.69721305 -9.659765 7.619787 -2.8453472 -1.1067643 -8.900024 11.525503 0.54885375 3.3298707 -11.661568 -4.9872217 -0.67766404 10.573635 4.617783 -1.9193504 7.372606 4.396816 17.588575 -8.727378 3.0345006 5.9838247 5.9542403 -0.74686813 0.8594282 -1.8230118 4.6786404 2.3313468 5.1499195 7.173853 10.136249 5.047323 -11.284349 -1.4308116 -4.6195283 7.1615124 0.59237874 3.8415203 4.347389 11.791203 -9.56592 6.546267 -8.118096 -4.1540585 7.7064004 -5.105795 -6.218129 7.9658895 11.665886 14.321278 17.98973 5.54581 -11.874018 -1.5493515 8.362316 -25.698946 15.420358 16.943552 -5.006145 11.356885 13.08405 -5.137856 -9.43063 11.278116 17.494678 -2.1763132 6.560075 0.9462954 22.086565 5.096079 -10.251772 1.3628781 3.6426408 7.995412 22.271875 -21.004467 -9.191238 18.790842 -15.478569 2.2238743 7.4355426 0.89013433 -12.408084 5.890608 -6.3181005 5.943532 13.245715 16.253202 25.365444 -4.020374 -19.541885 3.9204876 -9.200939 -9.853795 12.369267 0.53605556 19.319607 12.744093 -9.337221 8.498325 7.2772493 16.610474 1.284243 -0.8514435 -4.7775626 0.15027107 22.258123 12.186011 -15.697077 -16.78433 -3.2483575 3.0353737 -10.934519 2.850459 9.891293 4.1440854 -0.6697713 -3.6764343 7.4106407 10.097499 6.2528114 17.32579 -2.2067587 0.71695524 0.6386812 5.2303123 2.590057 8.403887 7.328 1.9694426 -5.464017 -1.3740759 6.1769333 9.262216 4.2790456 -8.692685 -0.95982903 0.007551223 0.94061637 3.6674354 -3.255367 -1.9159132 3.070213 -12.304666 -1.86817 3.814356 -8.253318 -2.5852127 11.815205 -7.4205112 -4.8180947 7.0313926 -5.6042905 9.587774 -21.99869 -0.955244 -10.926108 1.3121221 -5.823541 10.585456 0.6011834 2.5822234 -4.7914476 -5.022441 1.0832254 -0.39526096 17.212486 0.28672922 -12.061256 -2.6747499 -2.529739 -4.898775 4.028529 -4.460468 9.278831 5.792757 1.8398695 -6.4684997 -5.887235 9.418816 8.885455 1.3192306 -3.3065858 5.755491 5.815535 -1.5203766 8.662236 -13.261878 -11.262019 -3.6914907 0.45793307 -9.15833 -0.8286457 -5.4692445 7.6612782 -1.661967 5.896335 -4.491971 13.712861 -5.299274 -5.4235353 -4.1739144 0.8349968 2.827551 8.261098 19.98675 -4.572856 -5.9377666 11.9308 -1.5384426 -5.429703 -0.7814491 -2.1425211 -0.5790907 16.291143 2.322758 -1.5102116 -3.1114848 13.483995 8.839515 11.950325 0.871069 15.87417 -2.5022137 5.9484105 -13.856353 4.125233 -1.1185845 8.217146 6.716657	C8 beta-D-galactosyl N-acylsphingosine is a D-galactosyl-N-acylsphingosine in which the glycosidic bond has beta-configuration and the ceramide N-acyl group is specified as octanoyl. It is a N-acyl-beta-D-galactosylsphingosine and a C8 beta-D-glycosyl N-acylsphingosine.
45480601	-4.5228276 7.4543695 3.1981747 -0.8151148 0.20091583 -22.875017 3.1259127 -1.9322412 14.007796 5.069856 -1.0741477 -5.226487 -12.337274 9.2794895 6.3349504 -1.5094205 7.3037376 -10.759475 -28.718569 12.685288 -7.3940687 -19.414255 -12.449896 -4.6798253 -10.433668 3.0355384 2.106162 7.312631 2.685076 -7.661047 3.3402474 -2.0635061 2.890645 10.384987 20.637726 -0.06912643 -6.138993 11.618107 1.8581588 0.1988101 -12.736827 4.946058 -2.5375323 0.45505142 -3.3080142 -1.2126367 -1.353818 7.403374 -0.34357956 25.003233 8.167676 -3.7515247 12.227063 0.2887454 18.872412 1.259654 -5.3006124 12.390089 -4.3316207 -1.3846494 5.3066845 -8.141474 1.4913877 6.601704 -7.658768 0.3759791 5.546521 5.989681 -0.89191663 -9.442382 0.6000974 4.842042 -14.195112 5.2464995 0.12044555 -8.359336 -20.866709 12.78035 0.06355533 3.6932285 -13.13596 -7.8923187 -6.269923 4.1879764 6.6693006 -3.4261024 9.873543 1.420776 8.918749 -3.920546 -2.7032468 -0.14145502 -0.7452147 4.2863054 -2.842923 -4.5154467 9.646807 3.7344458 1.7696357 -5.152003 11.761613 -2.678372 -15.491855 -0.28661782 12.344953 5.147165 -2.3098986 0.88878155 0.9112567 5.9069767 -9.757319 7.3550744 4.2589884 -2.0911553 16.76327 -11.812022 -3.5759473 6.8998346 11.902964 8.678526 10.136967 4.0283976 -11.692461 -4.773657 7.647765 -22.936794 20.086773 8.9642515 -15.91259 9.488146 -0.44691086 4.928065 -15.810622 19.93835 24.704037 5.0246754 5.375594 -4.533888 18.08837 16.762001 -9.190038 -0.72753924 3.3374968 4.354952 24.03408 -7.495085 -9.262297 18.47065 -15.445952 1.7136285 9.441913 4.8794107 -11.305261 5.527218 -0.21173152 4.9819093 21.494087 10.180228 22.427809 -6.535528 -21.260374 2.3993971 -9.581394 -0.23600093 6.191155 -2.617423 31.865824 9.995962 -13.553381 -0.8508227 10.214896 14.523309 8.221637 -0.79861253 -3.9515553 0.40286404 13.601148 14.825347 -3.7525914 -2.2794206 -13.106362 2.1115215 -11.908767 0.06781441 0.2735031 -5.3019395 2.1594024 -8.392822 4.0074434 -1.0015026 7.633813 6.4247513 3.6677399 7.643715 2.302665 6.9901915 2.2140343 1.073359 2.8817863 2.554628 1.32861 -1.4636437 6.462568 16.200375 5.548962 -0.31340492 -2.6278448 1.2777205 -0.11979552 8.529746 2.5446935 -3.265056 -8.665443 -4.452646 -6.3193054 9.924311 -1.2686372 0.8198145 4.200573 -6.663026 -2.347273 -1.3028405 -0.48944932 10.758331 -4.792815 -11.29385 -11.200083 3.5070925 5.4393206 5.1706705 0.21501805 2.947185 3.0955822 1.8825657 -3.479183 1.3398204 11.578569 -1.1930829 -16.08236 -7.7129974 -4.383598 -1.1295307 -1.943428 -2.4958389 9.890078 3.1187973 2.8105054 -8.049909 -2.8855367 -4.5364623 4.602347 3.9510756 -7.9122963 8.587902 7.3854947 10.008508 0.6369801 -16.319502 -6.7203283 5.956639 -9.390064 -5.6866617 1.6337168 -1.5221566 1.8862822 -3.2762952 7.942637 6.1832323 12.158585 -1.7997025 1.3051783 -1.2742254 1.4282753 1.1413077 16.73566 14.841728 -2.4280207 -7.25103 8.106791 7.8474245 -1.0327971 -3.4266958 3.558828 1.7316539 10.568134 -10.111563 -7.4003506 -5.351795 14.470065 4.3332133 4.963896 -7.8636913 20.04504 -3.0134852 3.4171534 -17.843714 -2.9956598 -5.0131674 8.713267 4.0110664	Alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap is a branched amino trisaccharide consisting of two alpha-L-rhamnose residues [linked (1->2); one at the reducing end] with a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the reducing-end rhamnose.
72193673	-4.477149 11.450332 1.7658195 -4.561845 0.42923358 -29.177748 -9.002625 2.6972728 7.5124965 6.121649 15.272344 -18.890139 -4.2091155 24.629381 15.768232 -3.4385936 12.7379465 -4.609236 -38.51431 18.193516 -9.004858 -18.368462 -4.8236704 -14.359956 -6.7130656 1.1995599 1.344532 20.16483 -3.6559951 -8.229767 2.176557 -3.9338608 9.500791 13.295345 16.485388 5.3768744 -0.98248756 10.876639 4.897341 -2.8595233 -10.424288 6.3682194 -4.849559 -11.479881 2.6707122 -5.42942 11.368715 -3.104834 2.5797782 25.529161 16.355982 -3.2063532 10.520777 6.795595 9.773674 3.3365402 -13.5610695 0.751503 -7.8879704 -3.5966449 -3.294042 -9.365257 -4.565353 8.532676 -4.132145 -2.4918394 5.242905 6.5888658 -0.49894184 -0.8683032 6.844063 0.969872 -8.644407 6.5292835 -4.5522027 -10.880499 -26.131271 27.567263 11.789348 14.673235 -5.4499297 -13.5001135 -4.123824 2.0930493 5.277872 -3.2722816 2.606994 -3.1644883 21.912094 -9.617905 -2.887362 -11.362234 0.3709516 1.701538 3.201969 -3.0326128 10.280527 2.6647322 -7.0823326 -2.7460618 7.307113 -12.476996 -21.762348 -3.7817934 13.626615 7.4491234 0.4985237 -8.063987 6.155132 0.9668187 -11.83187 2.0661888 -2.5545368 -4.0186934 23.345898 -12.371534 -2.5008683 2.5503964 12.3621235 16.3353 15.677643 1.2396121 -15.050296 -7.557216 16.802595 -27.336391 20.318178 15.366232 -18.025984 9.453857 3.6809163 4.2625604 -21.128622 12.239368 32.14405 12.881551 2.174295 -8.6186905 16.221775 22.857307 -10.40261 -2.7883737 0.024341762 9.922993 32.835114 -17.104315 -8.701672 12.926894 -18.694662 2.873632 20.404531 -1.7250216 -29.700605 7.4623766 -6.2815714 10.517901 21.752 8.768856 15.634811 -16.556818 -20.134079 2.8461509 -7.0553126 -5.5912404 20.862764 -7.671856 38.7505 15.496525 -12.073574 -7.650391 6.54095 14.139674 15.403617 -4.763197 1.0415969 -0.072091326 16.609781 10.317193 -9.26788 4.588256 -0.71556145 -2.0618534 -22.18729 -6.3722095 7.072412 -7.2872357 -7.048933 -2.1162612 1.0896703 1.487854 11.873334 2.7407382 3.7743015 5.6724133 -8.478166 6.157377 8.793974 -3.6976347 0.1206332 -0.24128288 4.3485155 -12.310938 7.665808 14.940229 3.5269067 -2.8287444 -3.9464958 -3.4316096 8.242236 9.810111 -2.0700393 7.7005396 -4.145493 -4.892847 2.2202425 8.412228 -2.5439785 7.2109604 3.0964699 -10.443605 2.5791612 -13.272717 -10.638246 4.9036055 -12.28989 -9.080701 3.0467227 -2.7667081 5.904894 -4.5535183 8.71294 17.79938 5.641366 -2.4179337 -8.845335 0.29061425 5.557466 0.4409035 -11.838513 -9.740559 -2.8068461 -11.247677 -7.9609365 -1.8483404 10.011724 0.25141186 4.642252 -6.407328 -6.2787337 1.3355091 3.5959451 12.556568 1.7714341 5.4417257 -0.2987975 5.1740823 4.0271335 -20.474955 -3.9711401 -7.081952 -6.5394535 -13.698899 -6.503586 5.6397834 -10.079969 -1.8190336 4.3136044 5.367783 7.2941127 7.152339 6.0497212 -5.5534735 1.3154787 16.03108 24.9916 8.482442 6.8059907 4.2078404 10.150932 3.030554 -14.430232 -11.569965 -9.02588 10.651179 16.486156 -12.806506 2.4580889 -5.4897285 19.423733 5.865543 2.9170494 -2.239976 24.087723 -3.9911053 8.032146 -16.848375 1.5070987 -7.263756 9.920851 10.789747	2''-O-(6-sinapoylglucosyl)isovitexin is a disaccharide derivative that is isovitexin substituted at position 2'' on the glucose ring by a 6-O-sinapoyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin and a trans-sinapic acid.
135437126	0.45125818 6.4592032 -1.776704 -0.2761968 0.61592644 -8.0111065 -3.4097364 5.385243 5.787614 3.6420918 2.5583797 -7.5847015 -2.603457 11.017617 1.8652103 -0.8112058 3.6286273 -1.1938262 -15.720245 4.4101915 -5.334031 -5.4962792 -7.1880846 -4.36248 -5.2414117 -0.7982347 -1.8303385 6.2910123 1.3100423 -3.576625 1.4305363 0.458449 3.702045 6.2301655 8.80885 1.3991356 -1.2346116 3.6439629 1.1617764 -4.545155 -1.7480834 0.67637205 -1.2673849 -2.0038629 -3.5802867 0.06364252 2.5070813 2.3210344 1.7746712 5.1400476 4.7122245 -3.8744502 3.5769155 4.962581 2.4221117 -2.5835128 -1.39897 -1.9614023 -4.0426435 -2.992982 -0.25335798 0.08222905 1.859722 2.864116 -3.5287387 -1.8536215 0.60204077 3.8159351 -0.9059875 0.3695742 0.67096996 0.9729593 -6.217017 -0.45464635 -1.132649 -0.9220208 -5.2434564 7.038713 5.750906 2.4595997 -2.7134326 -6.334053 1.4193614 3.9678545 -1.5101277 -1.0751324 4.9262037 1.6943636 4.8426027 -5.844748 -0.98515797 -1.9033313 0.6038636 -1.1390195 -2.679005 1.1590666 1.6266938 -1.117713 -0.29953918 -0.7950809 0.84392977 -1.4346902 -8.232268 -0.783533 6.294621 0.9121446 2.4680169 1.2757612 -0.10730906 5.112025 -5.5076923 -0.8119271 -0.22208983 -3.5352335 10.789574 -4.6278467 0.4931274 1.3975874 8.32025 6.1288757 6.0777054 -1.0656818 -12.509016 -2.5120502 6.361727 -6.2294693 11.265704 2.9698503 -3.566471 6.4863887 2.6116986 0.5786777 -11.029738 6.5626616 13.362691 2.2474375 4.730872 -1.0670649 7.9438586 9.506591 -1.199005 -3.3314705 1.8644848 6.786705 9.8239975 0.075023234 -5.166559 10.878391 -9.564091 0.6866967 5.9423203 1.4832085 -14.115006 -0.6077083 -1.9760022 0.17219192 10.499442 4.5072703 4.602777 -5.0146985 -3.332785 -2.2999694 -10.424549 -2.7794573 1.3903848 -6.4308205 13.179342 4.605196 -2.8837528 -1.6239084 1.3597127 -1.3934898 7.5958495 -5.963283 2.6822116 -1.5018991 5.1732235 1.9613322 2.7547598 4.314712 -1.6659471 -0.8837788 -0.14699693 -1.8043532 6.3851137 -3.9550314 -0.58491623 -1.6072237 1.8539926 -3.142205 8.686745 0.62286955 -1.4970268 -0.4622026 -4.854357 4.1138854 -1.3061292 -3.7147317 -0.2840916 -0.049158737 3.5473685 -4.1823955 4.8580403 5.331351 3.4940157 2.183283 0.12790957 -5.2150464 4.1234627 3.2640915 0.6896697 5.9232397 -0.20580113 6.0675344 2.6718266 5.1585 3.1131992 3.2521844 -2.0348272 -3.1362412 0.32178408 -12.547518 -3.0719836 2.3598084 -6.265245 -5.4648876 -0.44869924 -6.6279173 3.936759 -4.3181143 -0.59365827 2.7903895 1.2835766 1.3197714 -2.012955 0.92117405 5.6383286 0.35931537 0.8234301 -1.6913265 1.6121308 -8.041068 -3.881446 0.38335004 2.2725167 -0.123310894 3.2820923 -0.9715299 -0.495086 0.18735936 5.19875 2.5138462 2.6340141 2.460837 0.48563161 4.521349 0.9660464 -10.62269 -1.5103015 -2.5914502 -3.15678 -2.883535 -3.4682157 3.3496318 -3.7162664 -1.035924 0.9099187 1.2713431 2.6591501 1.519971 2.1659725 2.3453476 2.041506 2.1405728 10.419424 1.2941872 4.7004323 -2.8590593 -0.6361539 -0.74744385 -0.858803 -5.2191315 -1.2239468 0.49482703 2.7311609 -6.665262 -2.6886158 -2.8650508 3.4594288 -2.4852877 0.108449556 -2.5277863 10.162218 -3.7055466 0.8590288 -6.555201 0.51654106 1.2051699 0.2511668 1.1144	8-bromo-2'-deoxyguanosine is an organobromine compound comprising 2'-deoxyguanosine having a bromo substituent at position 8 of the guanine ring system. It is an organobromine compound and a member of guanosines.
213032	-3.014383 7.864696 -2.759661 -4.361415 1.4051361 -8.102194 -8.818825 4.675629 -5.220125 2.1427073 7.1988635 -5.985851 1.5182109 8.316607 4.06553 -3.863674 3.8882756 1.6726044 -11.196491 4.5689588 -5.6016607 -2.691432 -1.2863833 -6.302912 0.47470185 -3.144214 -1.9092448 8.593527 -2.6941168 -7.867504 -1.9727608 -2.1612988 3.5305505 3.24668 -1.5133814 5.7087007 4.2105575 3.094316 -0.9058612 -0.41244525 -3.8143463 5.040837 5.7932577 -6.611893 -4.1031647 -5.8512087 8.664605 -4.254087 -1.6678733 1.314387 10.5123825 1.2316519 4.3935986 3.1056814 -5.547353 -0.28231227 -4.6236267 -6.302875 -7.079658 -0.033259112 1.3682623 1.2768639 -2.1674807 2.6967678 -1.3684771 3.5979023 -0.07220201 0.5454381 -2.2279284 4.870576 -2.199759 2.9178314 -2.5085483 3.0888832 -2.0230548 -2.007064 -3.4608972 8.445055 6.161696 9.172788 3.9298904 -4.53033 2.7054164 1.4016309 -3.9925387 -3.986354 3.207861 -4.3487835 10.529034 -2.7756858 -1.0567917 -9.838552 -1.0681478 1.819598 0.8086785 2.440603 0.11334671 0.36068043 -9.704341 0.18332493 -4.989029 -4.5732703 -6.529279 -1.9197651 5.2122035 3.1484592 1.6806285 -8.58462 0.9595215 3.8097472 -3.6467679 -6.668677 -5.4340544 -4.19371 7.9876966 -4.2651005 4.669639 0.6248208 1.4668486 6.5627146 0.32659313 -2.5013301 -7.2343497 -1.8273511 12.432931 -9.390189 6.467103 6.670542 1.7248923 1.8504819 6.562377 0.6634967 -8.705702 2.6910279 8.602982 5.2542315 -3.6461716 -6.3706937 -1.1115928 6.3365216 -1.2786524 0.45310384 0.43805927 4.7694683 13.954352 -7.0716558 -2.7086444 2.2257755 -6.826895 -0.13580906 12.627362 -8.55915 -15.158594 2.9547195 -1.6750289 -1.3002146 3.102262 -1.1838534 1.1551201 -9.991655 0.30613482 -1.3009772 -6.89521 -3.4119601 5.3926544 -2.9825706 15.564937 5.5724673 -6.387355 -7.53877 -0.60268015 -2.1774917 9.037045 -1.9714851 4.6530485 -7.8023605 5.0362954 -1.8816514 -9.138953 1.6764252 8.916787 0.52728915 -8.079206 -2.0929532 4.9002237 2.1048481 -11.393908 5.608329 -2.860689 -0.39795184 10.589244 -4.574225 -0.8148789 -4.744592 -5.6665063 -4.1201963 6.2703657 -0.10452073 -1.308523 -0.3887936 0.5811868 -13.3236685 1.4361191 4.611979 1.5812912 2.2560844 2.3806026 -4.435887 8.951934 3.7256298 -1.9749987 10.092233 2.4181733 2.5614367 7.015017 1.7278621 -4.8046174 4.828667 -1.625596 -3.716997 5.36436 -14.276702 -9.170326 -5.5907536 -9.170253 -0.18315512 9.956589 -3.7169554 2.0677836 -3.4671683 2.657605 13.091477 4.558653 -3.3389874 -4.3999887 -0.7951212 -4.2637577 0.5127604 0.61852145 -3.3425057 -0.3673151 -6.8765235 -6.0649285 0.67577535 -2.7428002 -4.790958 4.9526095 -0.44655493 -8.17166 2.4273806 2.3359203 9.46884 6.2144365 -2.644657 -7.7261047 1.2718097 5.3901277 -5.099631 1.0039755 -7.923174 -3.2271671 -3.2694428 -7.86059 4.7457356 -8.571102 -3.8956392 -4.039997 2.6756957 0.8512047 5.1935916 5.4324923 -4.385533 1.1303321 11.852591 14.6394 -5.842398 4.56222 9.012548 -0.51712 -1.8398867 -12.2698 -11.912676 -8.235918 11.036861 4.39986 -2.3274672 4.097771 -1.188256 7.256823 -0.028188266 3.2562144 2.4831593 11.350601 -2.451366 2.4906592 -6.2835827 2.5044627 0.92249346 0.35280997 6.7736006	5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione is a member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a phenylamino group and the hydrogens at position 5 are substituted by methyl and 4-phenoxyphenyl groups. It is an aromatic ether, a carbohydrazide and an oxazolidinone.
57339316	-0.62163967 9.116167 4.9905586 -0.28002614 0.7534135 -21.946184 1.2784612 0.108606234 14.018303 5.413642 -1.1530528 -6.3788757 -11.665697 9.867885 5.462984 -2.3731046 6.813311 -8.956614 -28.182766 13.042787 -6.5751977 -16.441803 -13.1222725 -5.7217317 -11.269696 3.0884774 2.0070193 7.7165427 1.8921971 -5.4218936 2.8942616 -1.5824468 3.7325785 9.686707 20.432587 -0.887899 -6.139524 10.864205 1.6227577 -1.1320316 -14.106531 3.4325812 -1.680735 1.8397548 -2.7976215 0.95423913 -0.614083 7.616713 -0.77379173 23.30194 7.020844 -4.309819 11.433349 0.33876297 15.852657 0.69658446 -4.747235 10.461246 -4.463503 -2.3767464 4.458983 -8.666817 0.41389564 7.618475 -5.7294173 -1.9809473 4.0260234 5.4597583 -1.6963407 -9.842796 0.61221457 5.559041 -9.363736 5.507234 1.5958506 -7.7219944 -17.545254 14.067534 -1.112665 2.3870823 -9.027392 -8.048872 -4.748431 2.942683 5.3713174 -2.2291274 11.178965 2.6689098 9.343975 -4.966236 -0.09840326 -1.0223398 -0.82186306 1.5407244 -1.4972339 -5.968595 8.401401 3.5181262 0.22855736 -4.405878 10.072287 -0.7772211 -15.545462 -0.668513 12.105618 6.144757 -1.1812258 2.8508217 1.7581935 4.8219514 -8.115916 6.665747 7.0418143 -2.8583724 17.326864 -11.22707 -5.5824213 5.100077 12.284836 8.762231 10.994973 3.7957711 -14.785772 -4.153054 6.428211 -22.372126 16.91207 8.469113 -14.502201 8.720753 -0.59790397 4.253224 -13.0878525 17.488083 24.457788 5.7891626 7.563302 -2.7760575 15.448601 15.533189 -10.078326 0.44025093 5.148602 4.388821 24.25876 -6.68095 -10.0817795 18.359844 -14.673147 3.434085 11.213384 5.032736 -10.740776 2.7020774 -0.9273374 7.4976897 21.592655 11.618527 21.209696 -4.9001555 -20.351677 1.1286054 -10.000238 -0.9483581 5.650167 -2.7285094 32.773964 8.22029 -11.524372 -0.81062114 8.431822 12.338578 9.147124 -3.638231 -3.7685738 1.706601 13.331758 13.178333 -2.8735871 -0.3684737 -12.41456 2.8715096 -11.82074 -0.034105107 1.8037443 -4.5910263 5.3515425 -10.842064 3.6310675 -1.4832084 7.2500086 6.7440987 2.042949 7.6491833 0.6171689 9.747277 1.4940193 1.2931213 2.2620628 3.145745 2.7977424 -1.1196814 6.6226306 14.96476 7.2284822 -0.97254556 -3.6382864 0.14660697 -0.35762686 9.803573 3.2249126 -2.3006208 -9.78611 -5.03757 -6.375961 8.964058 -1.511661 -0.13841896 4.79824 -8.415125 -2.7833078 -3.6526194 0.0027032048 11.015685 -4.6752687 -12.119581 -11.346387 2.5371833 6.2353888 3.660702 1.4238319 2.4085004 4.6378675 3.6144395 -3.9145644 1.0369415 14.055061 -0.42688787 -15.081507 -7.3764334 -5.2817397 -3.347278 -1.6218379 -0.67456204 10.220637 3.2996807 1.4279495 -7.235863 -2.6281166 -2.8741572 4.393687 3.790527 -8.082643 6.156476 8.802191 9.692864 0.23078722 -17.748837 -8.509015 4.5574813 -9.402519 -7.0123367 3.023137 -0.32723987 1.7941747 -5.4266806 8.205307 4.1774654 10.917262 -0.8858443 1.1830254 1.3960619 0.15363544 -0.52643305 18.513783 16.47937 -0.6894542 -8.540506 7.019483 6.8324714 1.7112089 -5.2381716 1.9393415 -0.2660006 11.097817 -11.416093 -7.9090824 -5.7558193 14.202383 4.486152 2.963138 -6.474808 20.782976 -1.2125584 4.9472833 -17.006086 -1.5079126 -4.7606587 8.692535 4.7185855	Beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-4-deoxy-beta-D-mannopyranose is a trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the reducing end is dehydroxylated at C-4.
45266577	8.063812 19.1024 6.9129395 -8.856695 4.4705477 -25.273972 -4.259922 15.913392 5.3597474 14.209385 18.361023 -13.184396 -1.1627972 6.680204 6.1845922 -11.79025 5.391309 -2.009032 -30.8732 11.231214 -21.11089 -20.001034 -19.444952 -17.359982 -17.254257 7.1058664 5.6180077 19.162643 -8.199447 -16.567734 -2.6978438 -3.2642617 3.091012 14.993035 19.518356 8.536013 3.92241 18.778048 0.96933186 6.506801 -13.774982 0.29401857 -3.4545424 -8.694685 -16.343842 2.7031298 8.439815 -1.2737972 -4.765523 6.549554 24.185724 -2.4053717 13.907309 11.888195 19.381783 -4.4643636 2.9603906 -2.553091 -9.7182045 -12.219106 7.1132164 -10.712265 8.1843 12.236662 -4.8536744 0.56927806 8.865852 1.7466409 6.592305 1.1075163 2.585135 8.772396 -21.596409 5.686302 -3.6792839 0.9405935 -20.973164 6.435747 6.3901315 5.6051936 -9.1019 -12.768167 -3.3840723 7.059431 3.8929539 -2.948164 10.179263 8.6957035 14.110245 -6.932652 -4.944837 -0.6546895 6.4092574 4.695871 -9.077454 0.8429718 16.372639 -3.0367186 4.4830637 2.105119 10.668143 6.708444 -11.111018 -2.7762604 -3.9988573 -3.7878692 -0.13242164 -3.8444977 8.538622 21.783482 -17.841066 -5.0678973 -13.313015 -2.3994293 16.073748 -0.20621023 -2.755425 0.25606045 14.202742 13.4074135 20.130882 -4.4440255 -22.655804 -1.2912776 11.374101 -24.26499 29.763535 16.448986 -2.0135913 20.552212 12.070306 -0.0410181 -19.3218 19.748941 24.829176 3.1932316 7.600538 -1.1084781 28.676033 16.384686 -0.11108509 -6.5213184 3.122704 18.049881 27.134836 -24.85738 -4.1293306 25.725138 -20.662363 2.4443276 13.155042 1.9890095 -22.963387 0.91237396 -3.7094707 3.9318871 18.478762 20.04535 23.070038 -11.328371 -15.545348 3.6634536 -18.911203 -12.2255745 8.914314 -13.77768 26.785181 13.371586 -20.259018 -0.9618261 6.713051 13.519241 11.317187 -6.0450444 1.1857057 -7.650443 23.667543 11.453058 2.1338506 -6.506641 2.9345856 -1.2613775 -9.314333 -3.3310068 10.804636 -0.2720019 -5.263871 -2.135485 2.9402032 -0.7607267 15.777896 14.168386 4.121136 -2.7950382 -8.751998 4.4854517 5.203192 -3.9166393 -3.3225777 -1.9623266 -10.73832 -10.418702 11.085902 19.174442 1.5093808 3.453622 4.74786 -2.8478658 13.943273 13.833597 1.1968137 2.694219 -0.10822022 3.0588832 1.4801968 10.203339 -4.4578285 5.7061057 13.43552 1.0952965 -1.3041619 -6.270903 -11.065487 7.6525636 -16.932392 -9.662809 -3.0178447 1.1139508 0.6295936 -2.4637332 -1.3659325 14.291123 -7.2330937 -7.271744 2.4388876 1.3631088 17.590843 -6.7386727 -3.2193038 -5.4849496 9.038519 1.0459919 -2.9880123 -7.6645145 12.797765 -1.7091957 3.3049712 -4.632589 -4.240311 -1.3453441 14.827063 7.864434 5.590294 -0.17222124 -3.0339763 7.9730573 5.6291995 -19.331955 -3.9007146 -5.6040425 -0.82535255 -10.594192 -2.341858 -3.3702614 5.9931655 -2.2704933 5.7570786 5.404853 10.390151 -7.1700296 -0.66301394 6.8895364 17.134947 2.0761616 22.211634 4.705493 0.15243459 -13.005493 -0.78968537 4.049558 0.5787399 -5.3147664 -10.032958 -0.48711008 13.214395 -9.418896 0.33686346 -7.882597 7.895439 -4.843862 19.984211 1.0500984 14.560602 -6.388021 3.4736402 -18.05688 -3.5181274 9.5485935 7.9140773 8.348417	Trans-3-methylglutaconyl-CoA(5-) is pentaanion of trans-3-methylglutaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a trans-3-methylglutaconyl-CoA.
5283870	6.276415 6.0638204 -1.5137055 -3.5712073 -4.369954 -9.107943 -3.9692574 1.361268 2.8286746 9.053643 4.790331 -8.09891 -2.9228263 9.619982 1.466887 1.7353275 10.906083 -3.911798 -12.757414 6.8150163 -7.5850077 -10.841213 -8.160899 -3.3054044 -9.996624 4.0742908 3.534894 15.417583 -0.86836153 -7.70214 0.6743328 2.021824 -1.0223505 8.870935 12.973569 -0.0018350929 -2.915399 6.3076897 -5.829342 1.1648 -8.197214 1.075399 9.417461 -0.48232692 -4.7699456 -2.0562167 2.6064117 0.86895037 -1.545002 8.432167 5.545822 -4.6103396 7.4997416 -1.4792477 5.254187 5.198626 -0.28352717 7.1859565 -1.5813901 -1.6320817 7.374677 -8.78229 -1.3769531 12.828179 -5.5009246 -3.6155324 3.4853652 6.3055806 2.2888215 -6.5720153 -4.700843 5.1808276 -8.828966 1.5509603 3.5985405 -6.511266 -6.112567 8.565546 3.6309946 4.081225 -4.3808746 -3.0697498 -1.9896281 9.012218 2.5138433 -8.508123 6.4697566 -3.196207 12.544177 -5.034218 4.6071777 -0.9429222 -2.3064866 2.307188 -3.28035 4.838824 0.7007139 1.0735208 -4.0624166 -3.955092 2.8137813 -7.0018196 -10.577339 -0.3250345 7.6358066 5.342517 -9.503217 -5.621198 -5.990795 9.366266 -10.124118 2.476433 6.6355643 -1.0409826 7.857879 -8.034723 -0.6027252 2.07697 7.356133 8.456932 5.0591197 3.061742 -6.645284 -2.314667 6.694751 -12.722377 11.651254 5.9202313 -7.97928 8.023642 4.345911 2.970577 -10.839935 4.120859 10.59471 1.2184442 6.595474 3.42808 10.966528 8.519557 -7.4720182 1.6304371 1.8307992 4.765235 4.653311 -4.9365363 -8.8180685 7.9645057 -7.265976 1.4267888 -0.7884187 -1.5517559 -9.117083 1.9067899 4.1854486 -2.0593057 10.150575 6.6236687 9.832505 -3.8815525 -11.905597 0.89927936 -7.615607 -4.5198784 -11.741117 -3.0919392 13.35279 4.536495 -8.594108 -3.1830332 -0.27745524 5.6069493 2.4059644 2.7862923 -3.4414594 -2.988459 4.203167 12.220559 -3.4573932 1.2301658 -2.849029 5.0755677 -8.166703 1.6601117 5.530956 0.79285496 -0.60529053 -3.5210009 4.0526376 4.800537 8.89386 8.520502 4.615269 -6.7026634 2.528392 4.941098 6.7941103 2.4299273 3.6318014 4.783277 3.7772553 2.463512 6.766858 8.498032 5.2259474 3.6687403 3.47646 -0.7964403 2.9667742 7.047649 2.1908607 -1.1909931 -7.6810026 -6.548096 1.0523076 3.9574518 0.5615747 -3.7870414 0.5777681 -2.1725688 2.8271391 -6.6735916 -4.169986 3.378042 -1.7302988 -8.543888 -7.411686 2.6857579 -0.5497517 6.5119276 2.5264726 -1.055476 2.303554 1.3021927 1.0331467 3.6624167 7.421071 0.9449178 -2.4395108 -8.688021 -6.9879007 -1.1263239 -4.365504 3.112575 -3.027512 -0.8393095 -1.9136142 3.4715374 -3.0632284 -6.6683273 5.415623 1.1167549 -5.0969963 4.062855 1.5751548 8.496627 6.210165 -6.008616 -2.0485024 4.0031557 -6.076604 -0.05577536 -3.4830956 1.1760722 -3.5466316 -3.0826051 3.177549 -3.5094485 6.478712 -1.9206114 -2.5216994 -1.7479193 -1.9523437 4.519206 10.672145 2.2358792 -1.4184408 -4.1513643 -2.0904293 -5.9008904 -7.0550036 -3.4764714 3.231692 -0.38472492 1.7946935 -9.865592 -12.022106 -3.4590185 11.003839 3.6204994 3.006925 -4.1170115 15.738909 -0.4133412 -4.7013936 -14.430019 2.1783419 -2.7334125 4.6345496 5.655865	3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid is a trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3beta,7alpha,12alpha stereoisomer). It has a role as a human metabolite. It is a trihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid, a 3beta-hydroxy steroid, a bile acid and a 7alpha-hydroxy steroid. It is a conjugate acid of a 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate.
45266640	7.3472414 18.793364 5.094039 -1.6900276 6.005011 -26.56364 -2.8752835 14.51201 13.679928 8.587401 12.6569605 -14.362733 -9.718581 14.327551 5.5798507 -9.289024 3.0827434 -2.7561972 -29.913033 12.739259 -16.827782 -16.20583 -21.916761 -5.4673114 -16.185802 4.6877747 -3.0195684 9.482833 -3.1057303 -12.9025545 -0.44547272 -0.30484796 3.7369533 7.2501245 21.632492 1.0470407 3.1954877 12.706856 1.0267245 -3.4638796 -16.124489 4.0090017 -3.6482332 -5.3887205 -11.101117 4.816817 7.5890913 -0.18155646 -3.5922136 4.8788905 20.993229 -6.887243 13.13963 7.1924996 19.240002 -5.308517 -4.4561534 -3.4295397 -13.482355 -7.3796287 8.016077 -8.791602 5.1238036 6.257192 -3.612522 1.6562793 5.7732296 2.0538194 5.2515244 -4.512184 2.2049925 5.570615 -15.876989 5.3960814 -1.3120621 -0.45518398 -18.604118 9.665744 2.467964 3.57249 -4.723393 -11.993456 -3.0885813 1.6134741 -0.906105 -0.7422801 18.24094 8.419629 10.504197 -6.575668 -3.4244173 -2.2392974 4.5262012 -2.9516032 -9.330101 0.2935799 16.1896 -1.0082512 5.29714 -1.5649993 9.376994 6.1165385 -15.691141 0.05251591 1.9476206 -3.1274328 5.234355 -3.3297913 7.1578445 15.475797 -13.911704 -1.2805482 -1.4681925 -1.2742823 21.379408 -0.9647464 -3.3552027 -4.2480617 16.922714 8.329584 19.990454 -3.004263 -27.586987 1.0040102 9.868226 -22.647926 26.0122 14.946113 -2.8858585 16.693163 5.147072 3.5055044 -16.129755 16.785072 27.6915 4.826853 16.141567 -1.7218484 20.00865 15.580937 1.4226153 -3.245009 4.085036 10.092037 25.483105 -11.597465 -2.9016335 26.803333 -17.0944 2.690388 16.230333 4.425552 -22.859926 -4.0621095 -0.7816104 7.7451773 19.476912 17.64225 17.72173 -5.952458 -11.392821 2.3722894 -20.599472 -5.014848 6.9269037 -13.617387 30.170408 6.775044 -15.915923 -2.681187 10.290426 9.385673 13.435822 -9.370172 -0.8407135 -4.1962466 15.815611 6.5216146 12.0185375 2.225108 -7.3778872 4.253401 -6.7455006 -7.2368307 5.273329 -5.7112226 3.1142936 -6.8438783 0.89325607 -5.5874844 11.761274 8.973436 2.6420598 2.5763912 -8.765214 5.285407 1.7821548 -6.185973 -6.872392 0.12194055 -7.2962446 -8.637462 9.591025 17.61183 8.222548 6.2229304 0.44046023 -4.131862 10.38615 14.437672 2.4285135 -0.7740828 -6.757986 5.0616493 -7.206865 8.458098 2.6639383 6.6128473 11.052227 -2.888598 -5.185773 -14.849592 -5.6008167 4.7229047 -6.993098 -15.099208 -6.3587623 -5.5235934 4.152554 -3.9802468 -2.4586487 9.461318 1.6120718 1.0916936 -1.7472582 -1.7396185 17.041409 -4.6782146 -5.3575206 -6.4603567 3.0342903 -6.54916 -5.8789043 -5.7921844 13.858472 0.71306044 2.3960123 -4.0798497 -0.25998312 -4.277838 8.191631 7.0350294 5.0226917 1.3172054 4.167702 12.846919 -2.7885723 -19.860313 -7.7947803 -2.0305216 -3.4283686 -3.0481284 2.3460007 0.015535556 5.4713163 -6.3252997 2.4328647 3.3888824 4.471639 -1.6813179 1.2564731 7.7884917 11.81757 -7.285526 22.173777 10.96199 5.29188 -15.568339 1.4990896 8.253909 10.069437 -12.213045 -8.809273 -2.3686385 9.959284 -13.558998 -2.7856164 -11.67719 5.8370275 -1.9241045 8.815095 -0.42514423 14.076298 -7.5717773 6.3931518 -10.165912 -9.248346 4.8431754 5.242419 8.34137	1-(5-phospho-D-ribosyl)-ATP(6-) is hexaanion of 1-(5-phospho-D-ribosyl)-ATP. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-D-ribosyl)-ATP.
86289493	9.101168 18.490223 6.946307 -14.051593 -1.0636029 -15.7686825 -11.004145 7.3838444 -15.888033 13.14471 26.995525 -14.265578 7.2503276 -2.091392 -0.032790527 -9.053698 3.745959 14.007405 -23.618269 3.5882854 -9.372588 -5.9098835 -0.8724974 -21.538832 -11.206243 12.775237 2.5879276 21.56525 -11.7470665 -14.304836 0.14481123 -14.414006 -8.521989 10.434559 25.502317 13.900073 -3.39464 24.036142 -0.63525796 13.9113655 -2.0376964 -19.853102 -5.024199 -7.6373825 -20.177078 4.599485 -0.2562978 5.6917987 -6.9462457 10.371091 23.263186 10.320916 15.602951 12.886582 11.105996 -14.224539 -0.07688287 -1.1131711 -3.7512288 -7.994756 -0.38037068 -21.289164 0.7782862 26.305775 6.7517376 3.70402 5.26636 -3.0688915 13.4716 -13.698141 5.247278 -1.2968968 -11.776644 6.5786033 -5.2119412 5.7519307 -9.427225 15.813976 6.6509647 7.956402 -10.865052 -2.2881577 2.6799116 18.638197 5.262283 -1.8784134 4.165993 6.9340925 23.358162 -15.102893 4.5298305 8.9086075 14.900694 -4.973479 -7.15658 -0.4245194 5.073476 -0.58691806 7.9016924 10.381897 12.449178 6.4794235 -12.224294 -3.0696619 -20.439156 8.206827 2.0062487 -1.7193389 8.139331 19.136015 -10.291369 2.0347931 -22.29006 -6.22922 3.5688858 5.6614485 -13.023468 10.931723 16.340214 16.795586 30.477829 1.3681588 -4.8957796 -0.574607 17.66557 -39.301224 22.904146 30.76866 -3.264184 21.243305 23.395906 -14.5887785 -11.8348255 9.573205 19.390182 -5.9487143 10.092349 2.4324534 28.160666 6.6422973 -8.183698 -1.2015276 3.8671837 11.519778 24.465662 -33.047512 -5.583125 25.931166 -17.496151 0.25399238 3.1594334 0.68053055 -21.662138 2.147765 -6.2978454 6.3321586 7.6996646 22.771393 32.115757 -5.8289766 -24.555473 10.152212 -8.501939 -14.291664 19.720537 -1.9595262 11.340725 20.885494 -13.702257 15.153619 6.284684 18.54835 -1.6428348 3.9487784 -2.1579401 0.36972502 30.38664 8.876452 -15.968639 -19.121416 3.2176802 6.467586 -10.839411 0.9798252 14.790273 5.3496313 -6.5584183 -0.25663966 11.137969 16.291815 5.7160516 28.80867 0.59420323 -3.4737978 -0.22720823 7.6875057 10.315444 11.176068 9.520558 5.161671 -10.949035 0.9947192 7.0812836 5.844041 8.015247 -10.304931 3.2230191 -5.6303167 5.0984306 1.3627789 -10.1642 0.42632303 12.661629 -18.33391 3.462751 -3.6651616 -3.9510682 -10.412286 19.569202 -6.6741533 -8.269804 18.24917 -14.096626 9.076779 -38.097015 6.962285 -15.760829 -2.7846346 -13.19693 13.380803 8.196571 8.154079 -7.4417367 -13.988743 7.63113 0.8952388 26.77096 -4.9522057 -14.782302 -6.767739 -0.61535096 -2.6175785 4.9999566 -8.206425 4.478033 6.6731973 -2.2255719 0.6429736 -8.258176 23.79445 17.420448 2.7581177 -1.8845949 2.4467638 7.274938 -8.01307 17.500608 -14.23186 -15.002301 -10.261004 9.910337 -11.049667 -2.8922513 -10.699519 11.2591095 1.3054025 8.95237 -9.011507 20.048586 -7.9469237 -11.572082 -3.2841349 4.2748632 4.521774 3.5102952 28.163363 -3.1090217 -5.6173773 15.649205 -8.487313 -10.268405 5.252306 -11.742781 0.92407227 19.4217 13.518555 4.3127937 -10.408304 14.134825 12.06697 17.519531 5.1556 13.740554 -5.019138 11.088233 -8.462094 3.6662192 1.4900272 6.197164 8.258557	1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-) is a phosphatidylserine 38:6 that is the conjugate base of hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine.
5459947	-0.2520687 9.745864 3.3845656 0.8707953 1.3290076 -19.52699 2.8960075 1.4606056 11.404373 4.2845135 0.4232693 -5.9649262 -8.215974 8.208579 4.256306 -2.2265546 5.0726733 -6.077639 -23.132154 11.430931 -6.097314 -13.736958 -11.294633 -4.286475 -10.143203 2.8764443 1.1968362 5.6826487 0.9906807 -4.993272 0.9511929 0.03741247 3.6206968 8.021617 16.308716 0.16462639 -3.1740022 9.138667 1.4697137 -1.0459715 -11.214582 3.9279006 -2.7692127 -0.16299592 -4.7732506 1.2951092 0.7475959 4.665252 -1.2717117 16.148525 7.517293 -2.6027937 8.582611 1.6165594 14.132028 -0.31486872 -3.9672418 6.985854 -4.80371 -3.0952148 4.2889214 -7.4463367 2.071508 7.4055724 -4.807934 -0.10272164 2.671553 3.7774477 -0.009105176 -6.3578587 0.8956232 5.061664 -8.999901 5.2170334 1.8337499 -4.353579 -14.396463 10.666795 -1.32274 1.888093 -5.6693387 -6.920438 -4.4009113 1.4920682 2.2192268 -1.0345029 10.222778 2.551961 7.0444717 -3.6381774 -1.3738184 -1.382779 0.6187235 1.3545945 -1.669371 -3.8026946 9.951851 1.8684934 1.624478 -3.1428666 8.970759 1.1293944 -13.073317 -0.84288055 7.451553 2.571526 0.95817006 2.2059703 3.2313526 4.3458633 -7.0464034 4.355325 3.8651288 -1.8999534 13.133113 -7.949749 -4.1091967 2.6235113 9.509978 6.7307005 9.413334 2.537888 -14.106568 -2.670368 4.7064033 -16.445995 14.132644 7.9954457 -10.563285 8.085073 0.5926108 4.115983 -10.351215 13.57191 20.869268 3.5164344 7.7819157 -2.5584867 13.420128 12.064828 -5.954726 0.6110181 3.2917795 3.8441024 20.177237 -6.3790393 -7.220185 15.063756 -11.985569 3.1733675 10.382771 3.415678 -10.7639675 2.1511679 -1.0372461 7.0862284 17.099224 9.91365 17.139322 -4.6927195 -14.859704 1.6776912 -9.341468 -0.4211014 4.8609533 -3.4072328 26.238354 5.562827 -9.255646 -1.1169096 7.819654 10.652167 8.371397 -3.0467768 -2.9747806 1.1194844 12.119845 9.443849 -0.21968597 0.6371405 -9.716331 1.604424 -8.968169 -0.7736295 2.6108007 -3.0491173 5.052494 -8.334673 2.2587748 -2.3182843 6.0858245 6.0285144 2.9456584 4.6061616 0.34869838 8.134176 2.3092382 0.48498774 -0.8217452 0.96160084 -0.84238017 -1.9601076 6.6359034 11.072444 6.0024943 0.48224366 -2.5634327 0.6227591 1.2303799 9.005517 3.0711062 -1.3749902 -7.438462 -2.7866664 -4.772336 6.81293 -2.1386094 2.328705 6.770316 -5.9924965 -3.966215 -3.306841 0.021788195 9.001073 -3.2286825 -10.348432 -8.830266 1.8182145 4.284642 1.9909815 1.0748429 3.2184932 2.1724582 3.3044508 -3.7122362 -0.0054017305 11.048621 -1.4657073 -11.000516 -5.543327 -3.7252586 -1.9415362 -1.5780127 -1.027593 9.076563 1.7970259 -0.12749636 -6.719157 -0.82604533 -2.3868265 3.0135307 2.8968287 -5.687425 4.8896804 6.178379 8.641407 -1.0560621 -14.359764 -6.486771 3.902638 -7.0915985 -5.0098743 2.3648884 -0.12217819 2.6991346 -4.1172004 7.438664 2.4572163 6.7499504 -1.7140838 0.9469999 2.2498274 1.8134967 -2.711548 14.193451 14.163414 -1.2377641 -8.857033 5.462004 5.24541 3.2526712 -4.8363066 -0.693782 -0.62541413 8.068533 -9.352724 -3.9743934 -4.8558702 10.026381 2.450451 2.8987 -6.367837 14.383748 -1.479438 3.5814357 -11.394815 -3.0529037 -2.0976963 7.5743427 4.5895286	6-phospho-beta-D-glucosyl-(1->4)-D-glucose is a disaccharide phosphate consisting of cellobiose having a monophosphate group at the 6'-position. It derives from a cellobiose. It is a conjugate acid of a 6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose(2-).
949	-1.7498711 2.667531 -2.212765 -0.82014614 0.79620343 -2.7049017 -2.9757068 1.2740524 -4.6909294 2.81469 2.5022519 -2.011464 0.47805148 2.642939 3.552503 -1.5041649 0.6157758 -0.7268322 -4.9066195 2.1232975 -1.8488612 -0.4220931 0.29330486 -2.073246 0.4606804 -0.2189765 -1.2844331 1.7113085 1.4140791 -5.1385007 0.17314048 0.38432845 -1.3228563 2.141702 1.5899181 1.7223125 0.1900833 2.5960364 0.084977195 -0.9213477 -1.7098349 1.394379 1.9907792 -2.1850035 -1.371743 -0.35225138 2.7261405 -2.5411189 -0.020668015 1.0303185 3.5537503 -1.7462984 2.2894094 0.20741737 -1.1447688 -0.40121424 -0.47056744 -2.6948507 -3.1483247 0.094889805 -0.9830386 1.0585017 0.6029476 2.4089537 -2.055978 2.212866 -0.86727124 -1.5787847 -1.6720095 0.3287893 -1.1423752 1.029906 -1.8561349 1.3484962 -0.6184712 -0.39354813 -0.27558056 1.7769651 2.4223125 2.3779263 1.0636756 -0.46689084 0.19720405 0.34785187 0.057094157 -0.4758401 2.3818984 -1.3821182 1.890761 0.07118127 0.1542277 -2.4626906 -0.73054516 -0.04180087 0.58396566 0.72981817 -1.6047587 -0.06542311 -1.0899771 -1.0973859 -2.5893373 -2.5188394 -0.46677834 -0.3248184 0.777098 1.7177799 0.13140392 -2.6616952 0.14271107 -0.3393677 -2.791004 -1.9139826 -3.5238192 -2.883223 2.4245858 -1.0280027 1.6831648 2.7012768 -1.6314397 2.1655834 0.9878759 -0.35729364 -0.92185664 0.46873182 3.6214576 -4.3204913 1.7767777 2.9375157 0.94643587 0.5443198 3.859456 -0.35391614 -4.701708 1.5707424 1.6788027 1.7384357 -0.9108381 -3.4222116 -0.58783746 0.42485616 -1.8820794 0.7587795 -0.30350626 0.46642113 3.985035 -1.7041967 1.1365027 -0.5239521 -2.405565 0.8156744 4.3279047 -4.440835 -5.715647 2.2772264 -0.81063354 -2.13773 0.08754099 -1.9195838 1.0897307 -4.1622057 0.1216937 -0.50367707 -3.1757252 0.29347855 1.7335441 -0.5170998 5.0766625 3.4807847 -0.71518254 -0.16582415 0.7409334 -0.5435883 2.878896 1.9664268 2.894274 -2.9532778 2.1814938 0.32071653 -4.9013305 -0.24390018 3.6939435 0.2579794 -2.8628192 -0.13895871 1.6450953 -0.2328992 -4.0795383 2.4912128 -2.309915 -0.4356286 3.1989853 -1.1384317 0.100672245 -0.5926372 -0.9741585 -2.151655 1.9709641 -0.16661662 -0.63514763 1.4918988 2.4534037 -4.2965903 0.42575726 -0.23808324 1.223222 0.12981768 1.3532901 -0.78793794 1.8796594 1.3926458 -0.6604695 4.274364 2.1133733 0.8248214 3.3085315 0.80918854 -0.6699361 2.678303 -0.66527396 -1.5015914 0.2382372 -4.392759 -2.2377882 -1.2470437 -2.2759902 0.08136398 2.7149823 -0.43014714 0.371464 -1.3063824 1.5978526 3.8236613 0.61390036 -0.06987637 -0.581322 0.9554604 -3.4978542 -0.9961591 0.44702995 -1.2637857 -0.6849973 -0.9395129 -0.90175074 0.33084065 -2.7750902 -0.79368925 1.1064698 -0.23528144 -2.8211603 1.5915558 1.1305559 1.740867 2.1140232 0.7109754 -0.777627 0.19698456 1.6764181 -1.5311468 0.16537544 -2.5490215 -0.278661 0.3711391 -2.6978137 1.317834 -2.394564 0.18422246 -0.6683821 0.5708159 0.5213894 4.22002 -0.068046466 -1.3533617 0.93392324 3.4798994 4.136812 -3.3363364 0.54455334 3.2169569 1.0398412 -2.124004 -4.0290504 -3.0674543 -1.3603537 3.9830444 0.113849424 -0.24231893 4.0827565 -1.418494 1.5130275 0.5849455 0.4471395 0.5569929 2.3986392 -0.99908423 0.6449537 -2.8214948 1.3172039 1.7719603 1.1862259 0.94780284	N,N-dimethylaniline is a tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups. It is a tertiary amine and a dimethylaniline.
9543029	4.947082 20.754131 3.7276866 -6.772694 6.116262 -26.660362 -1.7355673 16.382093 6.1927195 13.168267 13.989833 -14.836033 -1.0995054 7.483166 5.3642454 -8.928742 9.037188 -0.94661176 -34.397648 15.612405 -19.648155 -20.035004 -19.796263 -17.852083 -16.017689 7.602448 5.3944507 18.558577 -7.876797 -15.904342 -1.5301352 -1.190988 4.9482102 17.423344 18.540964 9.220745 4.0398746 21.022251 0.9873409 5.7914286 -13.847075 2.2506728 -4.659495 -8.162807 -21.528784 0.49806884 7.22912 0.70584977 -3.3253438 11.242635 20.876455 0.0013035536 12.561361 12.956227 19.124414 -4.4015603 2.5719562 -0.9630357 -7.61147 -13.318165 4.7919865 -13.286953 12.145006 17.222015 -7.2716355 -0.77035147 6.686824 2.6440892 6.759836 4.523606 2.308149 9.931571 -22.081707 9.416052 -1.1535058 1.3759159 -20.045483 9.229139 6.030664 7.660791 -9.081328 -12.052333 -1.6332886 9.9314785 3.1330564 -3.5100448 10.945642 8.120518 16.418022 -10.808207 -5.1397605 -0.8423472 8.210757 6.0489416 -6.3258376 -0.6191887 15.30576 -4.0820208 4.901878 2.2707438 10.51117 8.181661 -13.49362 -3.7506952 -2.2284074 -2.8633633 0.0677308 -1.1121799 7.675126 22.93648 -17.854673 -4.4007945 -13.896715 -2.5007238 13.382389 -2.9235165 -1.8318317 3.219692 12.163662 14.888797 17.436337 -1.3376801 -26.12931 -1.7925913 11.20673 -22.393257 30.2912 16.288767 -4.758479 21.255379 14.164449 0.93457174 -19.323181 20.507578 28.770878 0.5882704 7.373726 0.6182471 31.267576 17.547009 -1.6801435 -5.380348 4.2448363 18.671104 29.151281 -25.777761 -8.167827 27.066793 -24.617891 5.0774336 17.03925 0.22558247 -25.460873 4.0294075 -7.91644 6.7575536 22.476702 21.997217 26.730421 -13.2409525 -17.99475 1.5194485 -22.598288 -10.766002 8.550999 -12.968203 32.80516 12.9555025 -17.430872 -1.4971818 7.0765724 12.240775 14.251735 -5.9144187 1.3664147 -6.238167 27.583752 11.244237 -3.501747 -5.289816 3.4858594 -4.2080936 -9.312669 -0.84023273 17.399439 2.9658651 -4.0061326 -4.046181 2.4616375 -0.5826895 18.345932 13.1255455 4.7283196 -5.750572 -6.269444 7.894578 4.8762684 -1.8091547 -2.173216 -3.160868 -11.206188 -10.687752 13.167686 17.531578 2.2265158 2.1624596 3.2211943 -2.6888132 12.523284 14.390433 5.043363 5.173137 0.8246523 1.8802505 3.558687 11.88181 -8.30376 6.5151935 14.678488 -1.2330732 -3.8800614 -5.71028 -10.310819 10.499332 -18.679022 -9.266551 -6.325726 4.5691876 -0.034392484 -1.7371837 0.563357 12.667973 -9.338801 -6.624537 -0.9291165 2.6328843 19.469208 -3.8834763 -5.505109 -5.6425242 6.5996733 0.7155569 -2.906171 -4.7381587 12.413563 -4.5686216 1.3454496 -8.866327 -4.967393 -1.4239517 17.002958 8.560091 3.6085927 0.6597615 -3.10613 7.8915625 6.8006105 -21.114359 -5.671098 -4.3271356 -2.7767968 -12.640914 -4.1995544 -2.6731234 6.113739 -3.4878936 9.451753 2.01708 9.28536 -8.67165 -1.3921562 7.0508704 15.5226145 -0.14790983 22.625635 7.2477546 -5.2199483 -14.113959 -1.7814674 1.8611343 -0.31579405 -4.9776845 -6.3693814 -0.4452507 12.705732 -10.638389 0.67613107 -6.866423 10.938454 -6.0691977 17.179167 -5.5232267 16.037634 -6.3511033 2.4649448 -19.157719 -0.9247658 7.915884 9.17472 9.21147	3-oxopimeloyl-CoA is the S-(3-oxopimeloyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a pimeloyl-CoA and a 3-oxopimelic acid. It is a conjugate acid of a 3-oxopimeloyl-CoA(5-).
5460811	-1.3169376 2.106339 0.03401582 -3.1463141 0.8297587 -5.9251313 -2.085803 2.1702917 -3.154152 1.4068019 4.521392 -5.0094404 1.0890348 2.3450162 1.3310882 -0.8649663 -0.73106116 0.97546875 -5.128129 2.2268488 -4.4678326 -3.184321 -1.5219041 -5.161802 1.166889 0.72843754 0.38538924 2.911631 -1.7265534 -2.229008 -0.6083078 -2.7349052 1.4738456 1.8715612 0.1543044 2.5544286 0.9002611 1.3612226 1.0719577 2.0774562 -2.3031263 -1.0757606 0.8348609 -1.9747336 -2.387776 -0.5380604 3.4755218 -0.28756574 -1.6167535 3.8835475 4.3326435 1.2966211 1.0735389 2.1878865 -0.14107564 -0.34714702 -1.2041484 -1.9903426 -1.74184 0.10743989 -1.6372145 -1.308473 0.5380378 1.6087705 -2.0006654 1.8054795 0.4475698 -0.7526872 -0.1960823 1.7388812 0.6769978 2.0173187 -0.6771279 0.6214223 -1.8445086 -1.1573632 -2.7267747 2.4743392 1.8421354 4.1571527 -0.4124502 -2.4914987 0.4844275 0.5900478 0.5126061 -2.0790563 1.4927385 0.75175124 2.8172855 0.32377887 0.10057354 -2.4792647 -0.77603763 0.5602734 -0.8323945 0.8053346 -0.05304347 0.15828215 -5.012791 -0.596479 0.16919911 -0.80569696 -3.895907 -2.7084248 2.2505891 -0.039131746 -0.4637633 -1.7075595 0.40654644 0.531242 -1.8598986 -3.5073333 -2.4989727 -0.49516138 3.2025023 -2.1560068 2.945653 0.72248095 1.8195906 2.858146 0.91694033 0.19717085 -3.988984 -1.2288347 3.3862026 -3.2831357 2.7420356 5.618437 -0.05883707 -0.65743893 3.7376215 1.3954812 -4.328639 0.5605376 3.3479526 1.630453 -1.039264 -2.2322702 4.260188 0.46906856 -1.1427166 -0.14069146 1.3589973 3.9785028 6.895343 -4.8766737 -0.08697465 1.6058176 -3.4543438 1.7577579 4.101196 -1.6886021 -6.860448 0.47266364 -0.572699 0.9658798 3.6692114 1.3764405 0.9603528 -2.5906339 -2.2345228 0.3328504 -0.76462245 -3.1525745 2.7182412 -3.2789664 7.1204863 1.6694307 -2.4665961 -0.7749065 -0.40075254 1.5425268 3.1605768 -1.3460331 1.1813368 -2.0514429 5.5334067 0.4483765 -4.4229474 -2.829891 5.1738772 -0.7489308 -4.764662 -0.17823006 3.247871 0.60464936 -3.818668 0.555307 0.2862805 1.79608 5.163961 1.8735672 0.190273 -2.4995308 -4.2865825 0.428981 1.1093051 0.78068626 0.6731413 -0.8608931 -1.8591948 -3.9852936 0.5506808 1.4137672 0.08114505 -0.30489743 1.2141064 -0.66050243 3.6959395 2.5083601 -0.1665138 2.6790376 0.42263997 0.2286076 2.440148 0.92085284 -3.4819343 0.83455366 1.546125 -2.0000298 0.6371529 -2.1087644 -3.5168478 -0.07229094 -5.3195558 0.34156114 1.3093325 -0.45277184 -2.0210588 0.7824664 0.55472326 5.4584417 -0.77597314 -1.5436215 -0.06767343 -0.097790405 -0.30184644 0.5718097 0.3081037 0.13753104 0.794342 -1.1056535 -1.3168955 -0.14842378 0.49944624 -3.1856856 -0.37620756 0.073113486 -3.9369407 2.2306218 2.0949106 3.7740235 0.29596162 1.5290431 -2.5258522 -0.26874268 2.6075785 -4.220593 0.9723609 -2.1548727 -0.19534373 -2.5029724 -1.6539024 0.963393 -2.541984 -0.08868675 1.7023319 0.37728965 2.847693 1.3548379 -0.050928682 -0.09448693 0.14635338 4.676675 6.282607 -2.1626282 1.2486185 2.4639008 -1.2392483 -0.89578384 -3.7350764 -3.5758364 -2.7787733 3.0913448 3.9165015 -1.6558987 1.7141241 0.50747645 3.8706107 0.21846257 3.8881128 0.27108067 3.3604717 -2.4075117 -0.19819067 -2.9967012 0.9506742 -1.0247357 2.3234603 2.2048583	D-tyrosinium is an optically active form of tyrosinium having D-configuration. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-tyrosine. It is an enantiomer of a L-tyrosinium.
46878570	2.096721 5.4713554 1.4333692 -4.2328744 -1.6606302 -5.154724 -3.27566 5.295518 0.8631526 3.1772523 6.5191865 -5.6750445 1.2163724 6.4272914 1.804549 -3.5511587 0.8238577 0.21779248 -8.386478 2.728824 -7.508695 -5.9208374 -5.1757402 -5.550552 -4.9569526 1.7943118 0.5616832 7.165036 -4.0893936 -3.3084729 -0.89297104 -2.9375906 2.0564523 2.9561846 4.514169 3.5989354 2.3209083 3.8974824 -1.633902 2.0629308 -3.9868603 -1.8569403 -0.6205478 -4.5638614 -3.2240295 0.8512137 6.3719344 -2.764476 -1.043351 1.4270765 7.7533855 -2.188504 5.0025687 4.517171 4.597111 -1.0862423 -0.164744 -3.2572489 -5.6631637 -2.1183264 -0.8021071 -3.878677 1.0216861 3.642541 0.37008703 1.6690536 1.2959093 0.6041016 1.7393062 1.3383036 0.9877981 2.4882278 -6.1536674 -2.2260208 -3.3904562 -0.6789619 -5.5726943 2.726231 4.1866918 4.98038 -0.8757594 -3.591474 -0.036782324 -0.9687039 -1.3085842 -1.4129337 3.1981456 2.941042 6.1264367 0.18806884 -3.6251726 -1.0051277 1.0811859 -1.6186373 -2.5579543 4.2917476 4.2879415 0.96086085 -1.5690101 0.1640864 3.974518 -2.5529888 -6.1564746 -2.9637778 -1.5716726 -2.2908711 0.97133046 -2.4135063 2.4797049 2.1690729 -3.5866401 -3.1951354 -3.5476549 -0.607458 6.3745217 -1.0434462 2.5030105 -2.3957841 3.7513602 4.503249 7.207369 -1.1457136 -8.4251585 -0.6026729 3.5307765 -6.876589 8.37017 4.7954273 0.899523 3.4416947 6.6270547 0.62837183 -7.503207 3.2678437 7.793982 3.0181816 3.4163356 -1.7111737 9.444645 3.855405 -2.3708951 -0.81525445 -2.3946242 5.0383058 6.504882 -9.77351 0.6535964 5.078839 -5.9876533 2.0127022 3.8538816 0.07610987 -12.243639 -1.9463514 -0.25281116 1.0254893 6.885967 4.763844 3.1403751 -3.1434078 -4.0556803 3.351734 -4.0702877 -5.701715 3.2679017 -6.589975 7.007756 3.2586696 -3.8438988 0.18826649 0.49494863 3.0407856 4.578012 -1.5866171 -0.54763603 -3.5220077 5.0129285 3.5534852 1.0867949 -4.390896 3.606312 -0.2206673 -3.0869253 -3.0768144 3.0179288 -3.1510553 -2.1267104 3.2010758 1.9505281 2.4597304 5.4161 7.080982 0.020012304 -0.41116673 -4.7935066 -0.9145987 0.27216908 -2.601167 -2.2615845 -2.0749319 -3.6409976 -5.1081967 5.0170903 6.1870255 -1.6941389 1.4564126 1.3184658 1.1137116 7.1444154 5.5082607 -1.4651823 2.0189095 0.6939114 1.2891567 -0.0039185844 0.10620302 -1.5184436 4.0192394 4.1593847 0.121764064 -0.011268405 -5.2117543 -5.3706956 2.6429818 -7.3993764 -3.3852093 4.1527915 -2.5981672 -1.1067482 -2.675476 -0.5974257 6.2932434 -0.948004 -2.0679374 2.147408 -0.8955785 3.5861154 -2.6639524 2.407216 1.4646096 2.8966446 -1.7201855 -1.7320228 -2.8361046 5.545227 -1.0158517 1.3622532 2.829782 -0.07003142 0.68062437 2.2503586 3.1336489 2.9958458 0.8892107 -3.2169058 -0.71392006 2.1818476 -7.191613 1.2233007 -2.2859936 1.9099667 -2.3802497 -1.3456509 0.51039267 -1.0200704 1.0124887 -0.72580683 0.8775004 2.1481678 0.7863562 1.9429111 1.4704075 4.5568547 3.9326727 8.785073 -2.3147871 4.582008 -1.7831831 -0.9834479 0.049747743 -1.7309445 -5.049405 -7.5436273 1.4876912 6.758088 -5.0086336 2.4257195 -0.9397708 2.6992235 -0.8373071 7.044363 2.429302 4.0506 -5.4465423 0.48401058 -3.6820898 -2.6992915 2.93949 3.2792416 2.265648	N-(5'-phosphonatopyridoxyl)-D-alaninate(2-) is an organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-D-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N-(5'-phosphopyridoxyl)-D-alanine.
441251	-3.0075698 2.3780973 -2.6322918 -4.3437805 -1.6482016 -8.311619 -6.6544194 2.6836884 -0.6813414 2.59243 9.123984 -9.521621 2.0328338 13.263577 8.673968 -2.1529005 7.1395936 0.08216153 -15.014884 2.9728947 -2.6224785 -7.6583776 -0.32197312 -8.257303 1.1133825 -2.399868 -0.09566197 11.908905 -3.5155444 -3.1176434 -0.30684453 -0.24474674 4.9807777 2.834312 2.8100634 5.057035 0.615931 2.561724 1.5500813 -3.0685353 1.5216522 0.99663424 -1.1496572 -10.619586 2.7943401 -3.6933355 8.532542 -5.30643 2.5331717 8.569838 7.692891 -1.9201705 5.221722 7.2556624 -0.6285172 2.679441 -7.7965264 -6.534873 -4.554482 -2.615042 -2.225444 -3.3893793 -2.4729197 4.127589 -2.8669555 -0.5715257 2.710377 1.668164 -0.1210942 6.3670807 4.2589726 -1.0762379 -2.8160815 1.372597 -2.9974487 -4.879105 -9.3792305 11.990004 10.13011 7.342163 -0.62847656 -5.181315 -1.0709171 0.833738 1.9155962 -0.82187533 -0.72326314 -4.3664937 11.041282 -3.9963152 -2.6478455 -6.210246 1.3352096 -0.19888718 2.648463 1.6934199 3.1478837 0.812603 -3.679459 -0.7556268 -0.59004545 -9.665636 -9.874424 -3.514195 5.6088552 3.2868688 -0.11654776 -5.8045654 3.5122108 -2.1156929 -4.8194733 -1.618505 -5.5545945 -1.2575825 7.1690516 -6.266512 0.74547577 -1.069018 3.7842412 10.199349 6.1970587 0.511579 -2.2280796 -1.5159671 8.602674 -9.83359 7.1579323 6.6193976 -5.250398 3.93962 4.166291 1.5412434 -10.5566435 2.4069905 13.123527 5.6983056 -2.3070168 -2.8447542 7.431133 11.300516 -6.4175935 -3.2029393 -3.8040574 7.1202693 10.618664 -11.988394 -1.565009 -0.28715217 -9.385522 1.3412707 7.712183 -3.0632734 -18.335909 4.8663063 -2.0562365 1.9189789 7.8109465 3.3529994 2.6095557 -10.180935 -6.1206765 1.6698068 -1.9699079 -5.6906147 9.855646 -3.6660485 11.243355 7.079791 -3.950317 -4.632596 1.0161202 4.4807734 6.5144143 -1.3275682 0.15912554 -2.3156455 6.6078815 4.149588 -5.4470215 2.753125 5.2920995 -2.3674457 -11.261005 -4.7308974 5.57816 -2.7241445 -7.1838675 4.222306 -0.39950457 1.8432117 4.6687555 0.58787143 2.4243627 0.42653373 -6.2955976 -1.2751241 5.9149394 -3.622655 -1.3994844 -0.6516354 2.349949 -8.803798 3.3122704 4.8414235 -1.4381506 -0.2004602 -0.5972182 -3.7232678 5.4682956 1.6768003 -3.7962508 7.5361166 0.6431658 -2.4301841 5.5229607 1.1768078 0.8352964 4.419471 -0.4250735 -3.5913038 2.2395744 -6.7722692 -6.9137926 -0.74659425 -7.8187575 -0.21298882 8.258392 -2.9796755 2.299286 -5.444281 4.1141496 9.534713 2.0470343 -3.9927597 -3.1331055 -0.013116667 -3.0810504 0.11725683 -0.15316442 -4.9881554 0.51707804 -5.197484 -5.517104 -0.8354132 1.5950325 -1.3835926 4.004839 0.20024431 -3.4366665 2.8836932 1.5077546 5.9520965 3.8534758 0.017590173 -3.7563999 -2.7460654 2.8136997 -7.550815 1.5525869 -7.0610723 -1.313504 -8.619243 -6.4321723 5.9881067 -8.379503 2.2189713 -0.64005166 2.99657 1.0550827 5.7882624 2.9320023 -3.737681 0.81464624 12.45792 10.163954 -1.9024417 4.5933833 6.453462 3.424387 -1.0098932 -12.854568 -4.5190015 -8.090596 7.045736 7.0624394 -6.6819344 3.5873458 0.23324047 10.747173 2.9185724 2.3253372 2.4274511 9.31849 -1.4841031 1.6626412 -6.519911 2.6896737 -1.5745324 2.854282 5.3873687	7-O-methylluteone is a hydroxyisoflavone that is luteone in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and a metabolite. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a luteone. It is a conjugate acid of a 7-O-methylluteone(1-).
11691140	0.8337141 7.9098506 -1.9832114 -1.6072501 -0.4430078 -12.866877 -5.1609774 1.842798 4.8771977 2.7129145 5.5633926 -8.762315 -3.0044339 16.964457 6.445829 -2.2374103 9.426937 -2.9933338 -20.235191 8.445127 -4.0682006 -10.568757 -6.2570043 -6.615081 -6.038536 1.6679039 0.8588122 13.278899 -1.2019032 -4.0586405 3.483149 -1.8706973 7.1457634 9.090898 10.366767 2.2581248 0.2751961 5.669747 0.16371092 -4.4284086 -6.027608 4.414895 0.84390146 -6.469903 0.81611353 -6.5514336 7.877021 -3.998713 2.813587 12.288869 8.329238 -3.8244324 8.373423 3.9692445 6.012406 2.449298 -7.013794 -1.2174441 -4.788824 -1.2277162 1.8799242 -5.568387 -4.7978873 7.570947 -2.5790386 -2.8552518 2.4754965 7.3774085 -0.048968017 -1.7717413 1.2224416 0.79259306 -4.403384 1.8018101 1.058187 -5.815972 -12.460911 13.675608 6.5452614 6.191124 -2.4740188 -6.065804 -0.03993243 0.30943972 0.97051 -3.3841655 2.3870988 -4.9903736 10.70339 -5.1866355 -2.3342276 -4.0026107 0.24857 0.90232337 -0.55181336 0.11873922 5.2046924 3.9346457 -2.2650137 -2.8923578 3.1786647 -10.009142 -12.647568 -1.5710617 8.47246 6.2976475 0.34466112 -4.5374293 3.1924348 -0.49737257 -4.96617 1.8766537 -0.5436559 -4.1834297 12.460135 -8.964546 -0.7328718 -0.84762245 7.4552803 8.583136 7.1418066 2.3718476 -8.882132 -4.0549946 10.549246 -17.281488 14.0074 3.4665973 -9.24185 7.69756 2.2622824 3.9677944 -12.5652 7.9769907 18.485714 5.303735 1.729753 -1.790122 7.134914 13.934187 -5.3652496 -1.57752 -0.40879104 6.4966836 15.646433 -7.3685713 -4.7793064 8.337061 -12.851202 2.126523 9.91361 -1.7848995 -18.178438 4.359424 -2.277399 1.3477845 12.270498 5.3301973 7.0668635 -10.958195 -11.771643 1.419621 -4.2847404 -4.9522314 7.2980037 -2.388449 21.03751 11.21398 -7.805433 -5.8656206 1.1256615 5.400509 9.09754 -1.9826204 -2.6931322 -1.4569014 6.861753 6.850927 -2.5815225 4.2516184 -1.4141184 1.0256442 -11.662667 -4.1563983 2.7330763 -3.7095659 -2.9548037 -3.0520127 3.2543664 -0.063253224 5.487697 0.9004061 0.05820547 2.4699116 -4.8076034 1.0125605 2.5037725 -4.293755 1.5771668 1.6461 2.4008245 -7.5218525 4.0827813 10.828086 3.1171896 -0.9231692 -2.761273 -3.170743 6.066724 5.249118 -1.2171906 3.4016278 -2.9660451 -4.943524 -1.0948384 5.342285 1.7215483 3.4682124 2.128074 -6.548954 2.0170407 -11.589077 -6.0496497 3.6427226 -6.877648 -7.0482993 1.3667369 -3.1372015 4.88408 -1.7567286 6.894485 8.046664 5.0283566 0.39303052 -2.9029808 -0.15326747 2.0923934 0.09727612 -4.7041674 -5.743651 -2.08257 -9.303997 -7.5818906 -0.9329573 4.25788 -0.2668918 4.136683 -2.825132 -4.2710094 -2.337048 3.260719 8.1394205 1.1482904 1.684904 0.97476804 4.5923195 4.972544 -12.161712 -4.096797 -3.72632 -6.019881 -6.0160165 -2.6376708 2.9759228 -7.272375 -0.7320849 1.9882696 1.4539621 4.629462 5.3555183 3.238337 -2.960758 3.9498973 6.4416585 14.691385 2.459208 6.0083957 3.1448839 2.7586863 2.2558782 -11.4355955 -6.974592 -6.194343 8.387329 8.18422 -9.397108 -3.0270793 -3.297917 12.393099 1.0435134 1.6966562 -1.0799237 16.038328 -2.084097 2.7608156 -12.645059 2.780816 -3.060641 2.2297537 6.9980965	Abacopterin C is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a beta-D-glucose.
71627261	9.601425 21.225365 7.500863 -11.077747 7.1136975 -24.613464 -6.048053 18.294294 1.8923805 15.706468 19.966457 -16.540636 -0.18401447 6.143258 5.0718884 -13.147469 5.30273 2.95312 -34.46938 10.630521 -22.598928 -18.832298 -17.683064 -22.269983 -17.897924 11.6509695 4.456561 21.666468 -11.176062 -17.769592 -0.8968175 -5.215735 1.5959533 17.990377 23.037378 11.077214 1.6757605 25.3273 -1.3829837 8.761677 -13.731375 -6.1833477 -3.9395864 -9.138184 -21.957832 2.1846685 7.0880213 1.0989575 -4.730509 9.692897 25.657337 1.0382042 17.22657 13.370768 20.011013 -9.850108 3.2772315 -2.9473746 -8.586571 -13.601604 5.2796144 -17.113552 8.4267845 19.3998 0.9888173 -0.41585678 7.252866 0.35647476 7.525166 -0.9027536 1.0193199 5.7784424 -21.311941 9.550135 -2.9788961 3.093097 -18.448221 10.473454 7.4161882 5.94619 -11.445332 -11.111791 -0.7235128 11.500736 3.198509 -2.2507923 13.580773 9.551087 21.528444 -12.210051 -2.5392704 3.1017864 10.331191 1.5167177 -7.876961 -0.37283438 15.42803 -1.4170812 8.688414 7.370712 12.005852 10.818644 -12.984541 -1.4532535 -7.936893 0.35794157 1.9663768 -1.7962116 10.662716 25.724108 -20.66687 -1.5546261 -16.74741 -3.768019 15.021982 0.54371434 -4.485834 2.191314 17.290356 17.88096 26.142927 -1.418214 -25.753796 -0.5234287 14.3243265 -31.978647 31.216682 21.652548 -1.8682613 24.523535 18.960093 -4.95782 -18.587408 19.4827 27.433817 -0.09527302 10.624758 0.8678578 32.454426 15.271983 -3.918606 -5.300828 4.670699 18.735884 31.335064 -30.228533 -6.881971 31.35302 -26.597086 2.859381 15.107777 1.090713 -26.341005 2.9446375 -7.8911676 6.3471937 19.351727 25.213074 29.924126 -10.955304 -19.009407 4.9115567 -22.462729 -14.541345 13.947171 -11.074011 27.647331 17.112516 -20.556795 3.2798698 9.099093 16.496637 9.7067585 -6.069948 0.29905072 -6.862198 29.770245 11.645638 -5.1991825 -12.0145855 2.2925603 0.829765 -8.917931 -2.6696467 15.436768 2.9087396 -4.3191805 -3.0019197 6.31071 4.5793114 14.595815 19.914148 0.4871816 -3.5106907 -7.425306 5.7901955 3.600356 0.22116777 0.2581289 -0.39302754 -12.094233 -10.758328 12.708269 18.290808 3.643572 -0.39263454 3.1206062 -3.3476884 13.566966 12.735522 -0.7751624 3.157501 3.3937898 -2.4632614 0.08471923 8.657467 -6.95955 5.2148814 17.597927 -2.4557781 -4.458145 -3.8395226 -12.000246 9.554979 -26.260916 -8.673032 -6.848573 -0.9001814 -2.4601192 1.7930034 -1.032696 13.634397 -7.8290076 -9.237379 2.483619 2.0621948 24.451931 -5.458808 -4.1492615 -4.9252176 6.400145 -1.8309412 0.47801238 -8.4368725 13.62014 1.5759672 4.3752804 -6.9322968 -5.641215 4.8722177 17.340181 6.6323276 5.322029 1.1568625 -1.0455849 5.8828597 9.108889 -22.5069 -9.164089 -7.415401 0.6096294 -11.002245 -3.896441 -5.7799234 9.840314 -3.5370257 6.3892627 0.08269507 14.365671 -7.8236737 -3.3921435 4.0177917 14.844616 0.8784291 21.05134 11.657228 -2.2925653 -14.374482 5.0878654 0.49099097 -0.93988 -6.344852 -11.140613 -0.8442014 18.181618 -5.011981 0.44803473 -9.179975 11.509821 -0.40655246 20.76305 2.4478292 17.192266 -6.160672 6.706841 -18.947296 0.123862416 9.44821 7.429988 9.945106	(6Z)-hexadecenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z)-hexadecenoyl-CoA. It is a conjugate base of a (6Z)-hexadecenoyl-CoA.
53355577	8.612312 6.0396466 0.7891384 -6.1087766 -6.184639 -10.451044 -9.487371 -0.08797326 5.5933547 7.4452744 9.24862 -4.348267 -1.6753047 7.9094863 1.011212 -0.9448949 12.300491 -1.9229472 -15.256403 5.991338 -3.6852212 -13.802386 -11.952341 -2.5017843 -11.648986 -2.7918465 0.19963303 18.66127 -0.56805396 -7.9309845 5.8970466 -1.9557495 -3.674332 7.585995 16.206785 -4.1115136 -1.8507607 9.984999 -1.1609404 -3.6690762 -7.870963 7.833721 11.0468645 -4.665376 -3.166874 -7.9821234 0.5067476 0.89453506 -0.6505368 9.991274 11.005839 -7.820942 6.684968 0.5997629 7.013574 5.5834484 -4.1352463 6.642274 -4.6183047 -0.3869084 6.154454 -9.609248 -2.282387 20.387218 -5.444046 0.50163585 7.155207 2.466199 7.8124814 -3.1927521 -7.58327 3.8127203 -11.47484 2.078183 1.6627924 -2.6353703 -12.010992 15.786896 2.674176 8.0307045 -10.86514 -0.27191985 -0.49868566 11.458157 2.1179204 -10.67228 5.846677 -4.2692275 18.806618 -6.6152163 2.6508732 0.1482196 -4.647921 3.0843117 -7.244925 2.8647683 3.4957964 2.419628 -1.572443 -5.301574 4.6733685 -9.333681 -10.309259 -1.1523355 7.110553 6.34181 -5.4017196 -13.6888275 -6.6092734 12.889126 -6.3700237 1.6000465 1.987801 -0.5182598 13.233592 -7.3311853 -2.1037729 4.274803 10.847756 8.85388 2.867365 3.4503868 -4.0890074 -2.009382 9.327365 -20.78552 18.404148 8.341564 -2.908853 10.33593 4.8390183 3.6136034 -15.190021 13.138626 16.216318 4.3138423 5.063016 4.8045187 13.586838 11.383613 -3.2586625 -0.55814207 -2.3422625 3.233554 6.134536 -11.942419 -6.845798 10.522554 -8.913069 -1.9716078 -3.679638 2.775461 -8.672646 3.3837852 4.9596114 -0.51320004 8.753495 8.932639 14.55983 -6.5619636 -16.346474 0.62588704 -5.980375 -8.500333 -9.186977 -3.4235198 20.526442 10.894113 -15.389157 -1.0128567 4.6477633 12.183008 0.77855325 5.733905 -8.239534 -4.1038785 4.4721746 13.017427 -5.6728544 -2.94585 -3.5827959 5.106935 -12.172541 1.5903561 3.230957 0.58732563 -5.002465 0.5166054 3.0651903 3.8089566 8.709645 8.215211 2.4998794 -2.3344982 7.1476808 -1.517031 9.167908 1.2597021 2.949348 7.714293 0.0025946498 2.0722625 3.4528391 13.851418 4.2056627 2.8133433 8.121986 2.6239555 3.1624088 9.422326 0.92049015 -7.5717044 -5.6450353 -9.900896 -0.6682133 7.998891 1.0604473 -5.8398952 1.7733372 3.8616328 3.1885877 -3.7811449 -6.7155685 3.277196 -4.421115 -6.1260867 -8.13255 4.181243 1.1399037 8.371554 3.186666 1.3137144 2.5792134 -1.5427951 2.9153335 6.552026 6.553689 1.5638343 -8.43036 -8.051537 -4.4226165 1.2020384 -5.5587525 2.1105628 -2.2826152 -4.0117135 -0.259152 1.5853001 -8.302355 -9.026421 4.10874 0.9418507 -2.6764333 0.7138056 0.80764925 8.246426 2.1043956 -7.8421364 -0.20555924 3.0991974 -6.2366796 -0.20245606 -2.7505865 -2.252358 -2.328085 -3.8500452 -2.8892586 -0.27892047 7.8435936 -1.1629187 -0.6477937 -6.818165 0.61433923 6.4571652 12.620108 -0.046323575 -2.091826 -3.6422024 -3.5745153 -1.8732917 -10.899104 -4.2822685 -1.1018054 5.6632814 1.7607688 -7.492809 -8.54878 -7.2805862 9.533599 4.059887 8.744639 -1.9026461 18.923212 -0.5168447 -2.8020442 -20.414604 0.25471815 -4.658243 1.0371511 9.678708	Ajubractin C is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
45259167	0.804168 8.059278 0.114849344 -9.534707 -3.068556 -13.686351 -1.668387 5.607128 2.2900615 9.697107 5.8442154 -10.178771 1.1891235 8.365249 5.4487243 -7.952917 6.2026153 -2.648172 -23.94036 1.1833751 -4.3425703 -12.431649 -10.617745 -12.867872 -10.3634 0.39364973 3.6488051 20.386055 -5.241524 -9.39182 -0.6489938 -0.65405524 2.8606887 7.8401513 19.836807 5.61335 -2.3244133 10.2932415 -0.2716099 -0.5315285 -0.18676746 -2.273602 -2.2622468 -8.098878 -12.280682 3.7536466 0.41241968 4.941886 -0.6298335 14.931495 11.819804 -5.270392 12.117737 8.78408 12.803984 -4.618591 -3.8715231 0.5912677 -3.5420103 -9.276893 5.6379595 -11.571597 4.0191507 16.182215 -6.2858934 4.3525085 4.7093825 -2.2849505 7.444174 -3.4855304 5.3030605 7.174715 -16.914902 5.7910323 -2.907344 -0.40986243 -14.426946 10.238539 3.3164067 -2.4371245 -10.437166 -2.7097564 -4.794817 5.64594 3.3331234 -1.5769432 8.35542 -0.60418344 12.947961 -4.805613 -2.0750196 2.6650188 9.900228 1.0236592 -1.3938898 -1.6426343 10.231243 1.1807462 5.0174136 -1.6277895 8.724413 1.9333535 -13.605328 -4.9146404 -2.053247 6.368593 -0.9790248 0.089637905 6.799882 8.846431 -9.173646 3.6697168 -10.358649 -2.5111988 4.6757016 -8.255546 -6.330076 5.816066 11.00387 16.318146 14.724828 4.113499 -1.0065782 3.6113822 3.510713 -24.725683 17.764591 14.913738 -8.504715 12.90118 8.757505 -0.84155613 -15.5764675 13.437684 19.849747 -0.9412004 3.0874317 3.2576153 27.021765 14.325582 -11.370156 0.37370795 -0.12289703 9.449767 17.605541 -27.104538 -6.6862025 13.03476 -21.050688 3.9381955 0.4352898 0.7280001 -21.49679 8.6108 3.2226505 1.7071446 14.975863 18.234394 25.20454 -8.453144 -21.940184 4.775319 -8.757091 -10.702229 5.7757688 -2.8436704 16.552628 13.616301 -12.467727 2.8880854 9.029827 17.87047 2.602 2.1276634 -7.8004813 -4.4272566 20.07381 15.066889 -7.6552935 -8.754444 -4.125937 1.5040783 -12.010599 -0.62713027 10.744218 2.5645964 -1.9153947 -2.8624141 2.436323 2.7983127 4.782387 17.824358 4.366195 -2.4546356 1.0973767 5.668898 7.6135235 1.6855648 2.125875 5.5011525 -2.5713305 0.13320662 8.863449 12.368149 2.4281344 -2.905007 1.1585845 -3.7171664 4.1853666 6.309053 -4.696445 1.8891492 -4.460712 -10.977257 0.36221275 1.8608543 1.185302 1.267543 12.358992 -4.9827757 -3.2577791 6.6085467 -7.4830894 9.0108795 -16.081306 0.27268875 -9.48843 3.7700171 1.2726094 5.2986646 2.1059299 4.4972806 -4.2205505 -5.201576 2.9902968 1.0181551 11.490831 -5.9026074 -10.96633 -10.566092 -3.425905 3.5075834 0.44561845 -5.2183695 4.00382 4.9596524 -1.0161117 -4.2345467 -4.8687882 7.1249113 5.458375 0.86582536 -0.6618403 4.4710894 5.004211 1.3599254 4.960094 -13.954811 -6.489709 -0.25758028 -5.1988387 -12.197757 -3.4838848 -0.23220813 4.388 5.291145 8.3942175 4.6442847 8.555819 -3.9115202 -4.639212 -2.4713156 4.688392 1.1071502 9.837386 14.918461 -1.3499477 -3.8991125 7.455435 2.1618958 -9.055471 6.880041 -6.9323297 -2.4544756 11.739289 -6.2009535 -3.9981306 -4.815903 15.830364 8.679978 10.1571 0.8943593 13.57926 -0.44825196 1.1182358 -14.053857 0.3129544 3.6993446 6.431158 5.339831	Dolichyl D-mannosyl phosphate is a polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and D-mannose as the glycosyl component. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-mannosyl phosphate(1-).
192730	2.5529225 2.658795 -2.086821 -0.9529924 -2.0597453 -2.61084 -1.4806988 -0.13889033 0.2170833 1.4465383 0.9643719 -1.2955259 -0.30257225 3.2841823 -0.7692437 0.18860714 3.7635293 0.16386527 -1.7496593 3.4601336 -2.8816597 -1.6045516 -3.2219968 -1.7182505 -1.5921757 -0.17802858 0.06881046 4.7664957 -0.6415738 -0.87323225 -0.20502505 0.8854406 0.94534403 2.7848773 3.6185317 0.69753456 -0.2706802 1.4310938 -0.22184148 1.4124981 -2.9524016 1.4663479 3.8783512 0.38009334 -0.8290421 -0.9663777 1.6232758 -0.85118353 -2.2222514 1.1400723 2.2062192 -0.13808185 0.30579796 1.0131832 0.11476785 2.3882606 0.095045924 1.1017356 -0.81859994 -0.016573332 1.0053486 -1.095093 -1.031252 1.7170181 -1.8920273 0.9223242 0.6450414 1.6868775 1.217415 -0.008940846 0.01708842 2.21733 -0.5454861 -1.7280257 1.3588271 -3.3214836 -1.27375 3.5573292 2.5090003 2.1643186 -1.9760985 -2.8002656 -0.3328733 3.1423945 2.3094678 -3.2978754 0.106536254 -1.022683 4.9639564 -2.785605 1.0368764 -1.0853593 -2.1952734 1.9463769 -2.1513994 1.4293299 -1.0750742 -1.2378935 -1.9053752 -0.59248817 0.7848167 -3.8633468 -3.8351083 -0.8364912 2.595896 0.38288623 -3.4468558 -2.450228 -2.6115322 3.2013566 -1.9229324 -0.2466756 1.5909553 0.34620625 2.19177 -2.636498 0.416618 0.43745828 2.1979744 2.7277975 0.05959344 0.6622915 -1.8664155 -1.566948 2.8655384 -3.2346358 4.565387 2.0303853 -1.4097323 3.070286 2.2535834 1.3675057 -4.8469286 1.7821522 4.9493227 1.1082649 2.6840913 2.3434985 3.7548363 3.1830854 -1.5083342 -0.5401422 -0.02161707 3.101937 0.24529614 -0.9590457 -2.6507282 3.2238183 -0.71826714 0.59981996 -0.84230924 -0.7563956 -1.8887169 0.36326325 0.8834012 -1.1311625 3.4203188 0.90989697 1.8026145 -1.4869816 -3.8764768 -0.010605738 -3.5370686 -1.0668217 -3.1479907 -3.2530692 3.919299 1.0019795 -1.1443312 -1.1766136 -1.4402056 -0.065799505 1.6713003 0.3217485 -1.3896682 -1.0307361 -0.07248044 2.7952504 -0.74031997 1.7043307 1.073855 1.0147535 -2.8344913 0.41467792 1.6550355 -0.267346 -0.3328032 0.16905141 0.21478574 0.73388594 3.6107368 1.9887817 3.5352087 -1.9357586 -1.3114753 1.1294532 2.8897495 0.3339234 0.22374545 0.64843035 0.22971866 -0.58884776 1.9083617 3.1210146 1.2629018 2.429655 1.4172666 -0.12068667 0.1087168 2.8220074 0.62123036 -0.005556998 -0.33123365 -0.24197504 2.8920307 1.0201286 -0.80663097 -3.0098727 -0.68835557 0.6610101 1.9142435 -1.375281 -2.1036563 0.8085773 -0.5227283 -2.0770407 -0.22227046 0.41247058 -1.2380056 0.1793911 -0.5381944 -0.8842623 1.7779573 -0.24635297 0.3601998 1.7340178 0.8581469 0.66446126 0.20732006 -1.7533042 -1.9594915 -2.8535109 -2.8943667 0.9677963 -2.658702 -1.4961342 1.7373705 2.0003576 -1.0768268 -1.8119054 2.2704647 0.8368339 0.31789258 0.88433146 -1.0553885 2.2483242 3.2279117 -2.1762931 0.9348854 -0.59249884 -2.9375787 -0.5350872 -1.8547537 0.30861157 -4.105665 -2.3843632 0.6395511 -0.5235787 2.1842866 0.5508762 -0.68063533 0.451047 0.049548715 3.234656 2.3779244 -1.0805922 -0.96536493 -2.1214175 -2.6792138 -2.7137148 -4.258155 -1.873012 0.15927535 0.24485011 -0.064096116 -4.144791 -2.9683275 -0.44421184 3.1021314 0.9986201 1.2573233 -2.33697 3.8120978 -0.2838003 -0.9305318 -4.3016334 0.940303 -1.9403423 0.32119927 2.7332711	4-oxocyclohexanecarboxylic acid is a 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group. It derives from a cyclohexanone and a cyclohexanecarboxylic acid. It is a conjugate acid of a 4-oxocyclohexanecarboxylate.
92132	6.885408 5.0702457 -3.2565722 -4.070283 -4.7057147 -5.442032 -4.646711 -0.40328848 0.47116405 8.171367 6.7828016 -9.435555 -1.7773288 10.634508 -0.07798746 0.2670146 8.555141 -2.8768759 -8.2354965 5.631345 -9.697533 -7.3552427 -9.376755 -2.8998046 -9.621797 2.9021752 1.4181073 18.30674 -1.8084989 -6.08044 2.424027 1.9947925 -3.0294318 7.307356 12.687596 0.439727 -2.7193818 4.1952157 -7.389526 1.3432864 -4.4370003 -0.12679487 10.40736 -1.2973145 -4.0553393 -3.7960188 4.14083 -1.7102399 -1.5131577 6.023487 5.7522206 -3.3052092 4.9639583 -0.47885287 1.6674185 5.5386314 2.6353028 5.495412 -1.5241632 -1.0420971 4.215237 -9.267935 -1.519022 12.257161 -3.1655645 -1.6190529 3.8045692 5.277682 3.1364863 -4.4995003 -5.963314 3.2688398 -6.064443 -1.3633467 4.3803287 -6.004645 -2.4485137 10.567777 5.309924 5.3878493 -4.1421585 -0.44125077 -1.5182588 9.371247 3.2955575 -8.539535 5.129685 -4.574405 15.675061 -7.115872 4.368011 -1.9668946 -3.4638329 1.3564066 -3.8045127 6.9910946 -3.2099333 1.9483442 -3.8761432 0.32492006 0.8696579 -8.703125 -9.088702 1.2313806 5.1041346 5.219248 -9.255624 -6.977716 -7.0483246 9.840398 -9.592899 1.4699978 3.3492355 -0.09734054 5.966699 -6.0745873 -0.4616595 0.081505656 6.20106 10.0125885 4.334867 5.0079474 -4.090671 -1.8368547 6.536919 -12.329788 11.332721 6.427992 -4.80394 8.078989 7.7199526 -0.3409236 -10.475936 1.5465972 7.3296294 0.7673155 6.624141 6.212664 10.011373 6.3500886 -7.811567 0.68025917 0.4119154 6.5690155 -0.6149775 -6.21422 -6.6863327 6.195904 -5.148655 -0.29624003 -5.2151537 -3.3746052 -7.680059 4.1688 4.9269576 -4.5669584 4.4752893 4.511586 6.5114374 -3.3016682 -7.104399 2.3217487 -7.7497315 -6.537918 -11.733769 -3.1990123 7.929792 2.513644 -4.143247 -2.7301486 -2.9304683 5.1842747 0.38106236 2.215741 -4.3438735 -4.921558 0.0989695 10.212106 -5.729592 -1.3119708 -1.022526 7.3066773 -6.1891413 0.5802304 6.978544 1.8066071 -0.66678673 0.83146715 4.1234703 6.526652 7.0710196 9.137966 4.8136477 -8.404327 2.1850245 1.7927691 6.381892 2.1714363 3.470703 4.0840163 3.807982 1.573707 6.856615 8.40418 5.1829824 5.5441933 3.7741418 -0.712917 1.9542466 5.510089 -0.29005358 -3.8248286 -5.898911 -6.7180667 1.0142817 3.040038 1.2246192 -4.789493 -1.3368689 0.7176184 4.524757 -6.364107 -4.7982035 0.51644176 -1.9743131 -6.5320783 -4.316284 0.7986841 -3.2092042 7.8105707 -0.38918605 -1.2733876 3.446177 -1.34867 4.091333 2.9909701 4.710482 1.0658659 0.53312886 -7.8707805 -7.4001923 -1.8078907 -2.981585 1.7745583 -5.1602516 0.45735985 -0.94337153 5.2163672 -3.373542 -5.056175 4.3033214 0.7593926 -1.3059939 4.3328543 -1.3148029 7.0616975 6.7000074 -3.7041936 0.14943302 3.229076 -5.5048003 2.064882 -5.8002553 1.0085754 -4.5921354 -2.3565965 1.8413134 -3.3452272 6.5399866 -0.6228104 -2.0667188 -4.4583693 -4.7896943 6.7021294 9.090767 -1.6899705 -0.19802368 -1.6958799 -2.0505824 -9.102846 -11.707476 -3.7272158 -0.33410162 1.864913 2.6086216 -7.493551 -12.851751 -2.1078393 11.400952 4.9526353 3.8145633 -0.33951554 12.742046 -2.399738 -4.893179 -13.283852 1.1039956 -3.2798698 0.42018047 5.5217853	5beta-cholestan-3-one is a 3-oxo-5beta-steroid that is 5beta-cholestane substituted by an oxo group at position 3. It has a role as a human metabolite. It derives from a hydride of a 5beta-cholestane.
7098661	1.7719244 8.434677 0.47915432 -0.55829024 1.7694963 -13.152703 -3.546763 5.01245 5.1792126 4.6783543 5.0793586 -7.0690227 -4.8121185 7.9904666 0.9408406 -3.4785392 2.2014668 -1.6276289 -14.196019 6.185579 -6.0327063 -6.5502887 -8.095659 -2.7438486 -5.7309155 0.9357147 -1.5917518 4.4490676 -1.2767454 -5.4623733 -0.07052021 -0.33269042 1.6074928 4.361736 9.063219 0.8787292 0.3888534 4.2821827 0.72797924 -2.4517443 -5.3086476 2.9164467 -1.0536629 -1.5132905 -5.290515 0.47027072 2.5545802 1.4235356 -1.3710014 4.9500265 8.1126795 -1.8745034 4.9485993 2.4737625 5.9605103 -1.5693849 -1.9890759 -1.8987014 -5.323735 -3.1077294 3.0993905 -3.7149146 2.164864 2.8540287 -2.640855 0.38663208 1.9673336 2.9703758 0.9255208 -1.9405022 1.2670444 2.7203634 -6.919958 2.0181189 -1.6406391 -0.7364434 -8.405505 6.407687 1.629882 2.4207726 -2.3156035 -6.86112 -0.7186583 0.8133409 -0.2480554 -0.4841762 7.132898 4.2526994 5.504383 -3.6575377 -1.4573196 -2.9659994 1.1238377 -0.03950291 -3.4577274 -0.6645331 5.6570973 -0.33909917 0.047739193 -0.8744369 2.6843953 1.1201366 -7.9314075 -0.9396568 2.7814622 -0.6953878 2.6112409 -0.8571771 2.5179331 5.764398 -6.3495846 -1.5341384 -1.2598293 -1.7013423 10.841849 -2.1587603 -0.4554397 -0.81189483 7.333347 4.821774 8.097371 -1.702906 -12.076747 -0.97395843 5.393483 -7.90876 11.249095 6.6595383 -2.4949532 7.3505845 2.5096605 2.4945211 -7.5153084 7.582792 12.990769 2.3105376 5.9609942 -0.4487971 8.112582 7.4434953 -0.08978683 -1.4983655 2.1492283 4.1837406 13.481455 -3.4862294 -2.7741315 11.881874 -7.7769055 1.668578 8.630742 0.448306 -10.750719 -1.8014653 -1.0817626 4.291223 10.1117735 6.772292 8.557336 -4.7746425 -5.33459 -0.5403919 -9.2266865 -3.3659055 2.9956224 -5.7451296 16.483074 3.7812023 -6.43268 -0.80689967 4.631695 2.4425435 6.7310224 -3.8462 0.84284055 -1.9835737 7.7316165 2.8265326 3.8389957 1.7207386 -2.9205449 0.97908473 -4.021126 -3.1578915 3.2244222 -2.835893 0.55498964 -3.2413163 2.3677301 -2.7801425 7.175638 1.8147457 1.3722878 1.4823263 -4.3610935 3.7871127 1.1398445 -2.1085894 -2.6936417 -0.57146364 -2.0576034 -5.009125 3.9664164 7.520831 4.5489764 2.4798458 0.8815867 -2.490178 5.3896065 5.5327606 0.76975626 1.4296999 -2.0687873 3.2151504 -1.8670082 4.294042 0.92289525 3.769021 2.9046621 -3.28376 -1.904947 -10.185286 -3.0061471 2.8184407 -4.865517 -6.3133655 -2.8246768 -2.9775639 1.6251639 -2.5639515 0.7347759 5.0773535 1.0217788 1.789179 -2.53283 -0.5258022 7.3846655 -1.3411092 -2.4263144 -3.0284226 2.0461783 -3.9710164 -3.4743114 -1.5336728 4.46659 -0.48863783 1.3865213 -2.1655025 -0.19591856 -1.108161 4.4723525 3.334949 0.98535645 1.5112758 2.253738 6.1086106 -0.48250413 -9.046196 -3.3834763 -0.85129297 -2.4268844 -1.6050286 -0.3365265 1.6251383 1.3721633 -3.32268 1.0832442 1.8824776 2.1559381 0.38535237 0.6363208 3.7067604 4.091012 -1.5780607 10.909931 5.3087177 3.6155815 -6.1345367 0.65412456 3.2818654 3.0104303 -5.8898797 -2.598734 0.27745903 4.604758 -6.3043823 -0.8693408 -5.011151 2.9806898 -0.34769773 2.4868996 -1.7990462 9.385332 -3.056621 2.218921 -6.702097 -2.4795263 0.9007679 1.7825737 3.2444377	3'-CMP(2-) is a nucleoside 3'-phosphate(2-) which results from the removal of two protons from the phosphate group of 3'-CMP; major species at pH 7.3. It is a conjugate base of a 3'-CMP.
29969962	1.814118 11.006946 -0.9585562 -3.1436453 2.5205188 -15.664448 -7.7796736 5.300403 6.2185397 7.9359264 3.4218016 -10.140275 -5.402105 10.903014 4.6360226 -2.5462244 5.0290275 -3.538211 -20.50514 9.714534 -9.883749 -10.26129 -12.785136 -6.204451 -9.3748665 2.992638 0.08080779 8.822498 1.1770113 -7.3938837 2.5611014 2.7565768 4.04505 9.732551 15.073064 1.0666387 -0.49218687 7.9270625 4.5079694 -3.1174657 -7.987882 4.004214 1.2213452 0.26973116 -4.94425 -1.7784582 3.1429121 0.5813297 -0.4380092 12.563058 8.254639 -3.202537 7.98978 2.5194917 9.116426 1.4288477 -1.7776902 1.8721772 -5.6823993 -3.806288 4.556108 -5.704419 2.466104 5.9138913 -7.596846 -0.60151577 1.2996768 5.5824156 -0.23911867 -1.1292614 -0.5051809 3.9461815 -10.824371 0.508171 -1.0502869 -2.402999 -9.608888 11.239973 3.057295 5.8482237 -6.662933 -7.4127407 0.79819787 6.9211144 2.710541 -3.8379426 6.6953974 1.4059483 8.740056 -7.9428596 -1.4461972 -4.0999417 0.18660817 2.027077 -2.4153636 -1.094491 2.0335402 -0.67036575 -2.4725528 -2.8527377 2.858581 -3.6330624 -12.423171 0.43736675 9.682834 1.3474634 0.8593649 -2.1713138 -2.2747443 8.309555 -7.7837663 0.63407916 0.22522414 -3.500998 14.266293 -9.44873 1.4357718 5.507437 12.102102 8.827381 9.062486 -1.5614408 -13.79797 -3.087774 9.831496 -13.328575 21.131878 6.6128445 -8.741827 9.392087 4.1817365 4.610702 -13.147241 12.535932 20.460974 3.6948671 4.430671 -0.330871 12.942487 12.809185 -1.9989281 -3.2389274 3.2576518 7.6131845 14.363805 -6.3309045 -8.193039 14.797098 -14.377863 2.6046348 9.644906 0.5722852 -12.9625 1.2208244 -1.9967476 2.1241813 15.552017 7.61735 12.016852 -7.899799 -11.1745205 -2.459439 -12.651731 -4.0731254 1.8021071 -8.934311 24.428501 7.212121 -6.3682966 -2.6167595 2.1351657 -0.051322088 10.786788 -4.3551435 2.4559135 -1.3668524 5.073572 4.342892 0.2934648 3.1232083 -1.9536979 1.1668259 -3.6749032 -2.3535326 9.285009 -3.2516928 -0.7041492 -4.6917996 0.47455218 -2.6381416 13.617857 1.0572386 0.1403352 0.0299443 -2.8939676 3.572144 -1.136971 -2.76763 2.0402024 0.67843354 4.2431364 -4.6594386 5.402386 10.780195 2.8747063 3.9227772 1.5962508 -4.26833 5.714493 7.5401955 1.2443707 4.9111753 -1.2595298 5.118862 1.2785727 9.770388 0.30467525 0.9942387 -1.4168346 -5.6060395 1.4601617 -14.701215 -5.7253237 2.908332 -6.0158687 -7.6918406 -3.8824716 -4.919592 3.6844873 -0.7503153 -2.570977 4.5392528 1.9538656 -2.0472555 -1.4099921 4.717704 10.056607 0.4910907 -2.9512568 -4.580891 -2.2223244 -8.138626 -5.8143206 0.5105161 1.967188 -1.2470815 2.1413193 -3.9528682 -4.1796484 -4.714728 6.254418 4.6410456 2.095735 3.9637835 2.7649188 9.207371 3.5836382 -15.224181 -3.1808991 -1.8761501 -7.878511 -3.081449 -4.007488 4.4564767 -3.9643357 -3.173239 2.810606 2.2180786 4.4670453 3.178502 -0.7744765 4.1305385 2.624427 0.6860595 16.31663 1.2089964 2.8286195 -5.838334 0.65864766 2.0538776 -0.27761316 -5.969819 2.9853303 1.2391851 4.6774845 -8.742723 -4.6857224 -4.649528 5.2476172 -2.2348332 2.609086 -5.070889 13.67143 -3.9956167 0.4749727 -12.753526 0.43861338 -1.3950458 0.211839 3.00118	Abacavir 5'-glucuronide is a glucosiduronic acid derivative formed by linkage of beta-D-glucosiduronic acid with the 5'-oxygen of abacavir. One of the two major metabolites of abacavir in humans (the other is the 5'-carboxylic acid, CHEBI:64192). It has a role as a metabolite. It derives from an abacavir.
21600408	-3.3715384 2.464411 0.55622417 0.9811263 0.2642193 -12.596522 0.108883515 -1.2392621 5.1353445 4.47457 1.2040695 -5.4918113 -4.2786546 5.376878 5.4950943 -2.5469902 1.844938 -5.3594327 -15.900572 7.474596 -4.375414 -7.1578817 -5.642929 -4.42578 -4.226566 0.35455617 0.50428057 4.7558875 -3.4127417 -4.530657 -1.8375981 -0.34314853 1.0402875 7.152162 8.210721 2.2332177 -5.1301813 6.454432 1.2909741 -0.19833152 -4.761513 2.0935087 0.119116604 4.8982873 -3.8300083 -0.64661384 2.5373497 1.3124329 -1.7518426 12.163589 4.2326035 -0.02728434 7.1457577 2.2625687 7.5706167 1.8365353 -5.198015 4.9156933 -1.5718814 -2.6049743 3.276675 -5.7705364 0.68559444 4.0694995 -6.2191377 0.65239286 1.4688525 1.8519793 -1.4936453 -2.156238 2.679129 1.6919354 -4.5762844 1.3534254 -1.0300343 -4.7023005 -10.758604 6.707641 0.7450953 3.442659 -2.7485175 -4.331872 -2.6861792 3.863671 1.272939 -1.2819428 2.3549933 1.9095528 4.4734406 -1.0953462 -0.7600337 -0.71136016 -1.6671739 3.6416643 0.8053677 -2.5888708 7.0008283 -0.57554436 -0.07051891 -0.69737905 1.285539 1.7433149 -8.027299 1.2354094 5.0805945 1.5692066 -1.281169 0.97103924 1.7937685 3.0794587 -7.6089964 3.1371684 1.1524796 -3.0347478 5.4065914 -4.229072 -0.7508749 3.4949317 3.7520127 7.3035016 5.6379056 1.5384812 -5.8116217 -4.6300206 4.593158 -8.59253 10.132883 3.2209172 -5.5103464 5.8748126 1.3154067 1.4660926 -4.656402 9.295334 8.548032 0.01263117 3.5337021 -2.4843035 7.8501434 6.7353 -6.7096915 0.36562836 2.0116012 1.7551429 15.2243185 -2.7110596 -5.8866777 7.996961 -6.6200237 1.1138207 5.483389 -1.2088388 -2.8198152 1.0903022 0.97253704 3.5489635 7.884541 3.9543352 10.408117 -2.2437367 -9.757575 0.9773706 -5.7570214 0.9046171 2.712923 -1.8089806 15.09628 4.3907022 -5.752868 -1.0913943 5.407777 6.982104 4.859791 -0.39114243 -2.2142816 2.0227048 9.733098 9.23022 -1.8689363 -2.3634083 -4.771945 3.8368762 -4.719426 -0.0631137 1.1090101 0.3312568 0.74852586 -4.377311 3.1709974 -0.45482686 5.7809925 4.5485253 2.9549756 3.7003171 -0.693505 2.9258747 2.483435 1.369759 1.462529 -0.53007275 -1.3974469 -4.683173 5.1862226 7.762103 2.856263 0.35443622 -1.2520633 -0.45308733 2.1233351 4.7799225 -0.9985061 -0.26464525 -3.5290883 -1.2162273 -0.8415114 6.216249 -1.6452619 0.58218956 1.4587604 -4.360971 -3.2517009 -1.2465243 -1.2198585 5.0202413 -4.0625253 -5.3973136 -3.814578 2.7875004 2.8897874 3.0012038 2.0378768 3.8275456 1.2106924 2.0826676 -2.2247093 0.2411651 5.796519 -0.356389 -9.324037 -3.8484266 -0.46228436 -3.0705585 0.29170474 -1.1283263 2.294974 1.8090806 4.1485195 -6.434376 -2.5091164 -0.5335124 1.3847429 3.7616434 -1.8308697 2.785575 1.9456012 3.7583218 0.8787314 -8.466449 -3.624045 1.264754 -2.2789521 -4.407776 0.033228934 -1.12654 -0.80372995 -3.6903768 4.242615 4.665479 5.266282 2.0545466 -0.6147072 -2.310125 0.4617696 6.6189837 9.4873085 4.7533326 0.62680554 -3.0337424 4.9205465 -0.099407546 -3.4875772 -2.4213204 -1.2114022 1.7517341 8.877158 -6.4791245 0.31177637 -1.4808991 9.109651 4.418974 6.6106806 -4.476313 10.210632 -1.6122487 1.2602293 -7.2197394 -0.88283855 -0.53998905 7.6569486 1.8845505	Glucocapparin is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocapparin(1-).
675	0.2508645 3.142564 -2.0516613 -1.948636 0.82832694 -1.9449854 -3.8258827 2.0865939 0.031627513 0.763672 3.4385304 -4.9726 1.7251372 7.286161 2.870257 -0.8535538 2.2297957 -0.050187543 -5.886306 2.8506868 -2.0946836 -1.250162 -0.41128737 -1.6650624 -0.7829069 -0.000801906 -0.8340523 3.6275828 -1.4768983 -2.9609334 0.30669585 0.6500113 1.8743694 2.7266045 0.8847218 3.0650783 0.7019205 2.2487454 0.1888572 -0.5203346 0.70704955 1.8466398 0.5303138 -3.4830062 -0.41695452 -0.58315074 4.4528666 -1.264884 2.0384655 2.5695868 2.07142 -1.6696323 1.2181727 2.2805192 -0.25248927 -1.8820065 -0.8807899 -3.5673883 -2.3223913 -0.5314188 -2.1062675 0.1507731 0.037685007 -0.20099016 -2.428203 -0.2845124 -1.8802344 2.2253993 -0.17935991 0.2844369 0.7499404 1.3714306 -1.2401122 -2.795846 -1.1303054 0.34052193 -3.449597 1.9198315 4.467459 4.3763194 2.2714639 -0.17837699 2.2868967 1.9319082 -1.9843234 1.0255402 1.7474215 -1.0143387 2.364874 -3.0034127 -2.8434691 -0.83036864 -0.5881789 -0.19109198 0.608978 1.988612 0.35358864 1.37942 -2.8879209 0.03847994 -2.8810942 -4.4219065 -2.9939477 -0.15997584 3.2196581 -0.93226 1.5786773 -3.9280925 0.6471622 1.9848567 -1.021563 -1.4259458 -1.3658378 -1.5984629 4.1431475 -2.7074134 3.4954715 0.7863255 1.6361227 3.1022155 2.474551 -0.06954443 -3.917063 -1.6450105 4.4068184 -4.0235505 4.5633364 0.899968 0.8700448 2.184473 3.2166405 0.31632578 -5.121652 0.51382464 4.817293 2.2576628 0.6591117 -2.1142108 3.4223962 6.8159566 -1.8687134 -1.6586497 -1.8502914 2.5806022 5.125321 -4.0444 -0.8447474 1.490881 -4.5425625 1.4337225 2.5036666 0.5443693 -8.810653 0.013557613 -0.43392968 -1.3401917 2.326435 1.1301998 0.4289851 -5.041705 0.30546588 0.51833963 -3.731342 -2.0145383 3.0105832 -3.7361195 2.2703032 2.528358 0.036244005 -0.3924722 -1.7458628 -1.0749615 3.902435 -1.5724695 1.7304386 -1.873659 1.2523184 1.6797646 0.64539707 0.964835 3.8923469 0.011087291 -0.4688863 -1.2456539 3.453464 -1.509035 -4.021445 2.711405 -1.2483976 0.29468375 5.785381 -0.08156043 -1.425754 -1.6304936 -3.105455 -1.2015535 -0.8512706 -2.6833649 -0.7987582 -1.751653 2.1996279 -3.902948 1.54413 0.6522124 -1.3621299 1.7815843 -0.18110964 -1.9526037 4.0126367 3.016471 -0.97850204 5.1848865 1.503888 2.6258242 2.9155216 1.1418449 -0.18715748 4.0674906 -1.2723294 -2.1205099 0.7767635 -5.1428723 -4.1581154 -1.8490705 -4.4211955 -0.70935297 3.9036417 -3.1610692 1.1432527 -3.7984285 0.58515185 5.4692626 0.8863822 -2.8240602 -1.3007579 0.025692075 -0.42460704 0.8777634 1.8314195 0.08021076 2.1170092 -4.003193 -2.4609177 -0.23075935 -0.47577146 -2.1308134 1.8531646 1.3792317 -1.6671687 1.5147763 0.55921865 3.186796 2.3222032 -0.8173436 -2.5941901 0.81021935 1.3655385 -3.0251307 0.7614887 -3.8946295 -0.38666406 -0.46415427 -3.6421359 2.8647118 -5.3625464 1.1413156 -0.4697594 -0.44078803 -1.2549875 1.8204792 0.6555454 -0.018361777 0.32861495 3.5538037 4.8178167 -4.6106944 3.672506 2.3011744 0.16044778 -1.8114743 -2.344933 -3.3636758 -2.6463354 3.5716949 1.6107237 -3.2737672 0.7555608 0.32926485 2.611992 -1.558981 0.51172805 0.9075754 2.9660795 -3.322778 -0.25689402 -2.579552 -0.56664777 1.318101 -0.9168515 1.1789224	5,6-dimethylbenzimidazole is a dimethylbenzimidazole carrying methyl substituents at positions 5 and 6. It has a role as an Escherichia coli metabolite and a human metabolite.
22207	1.4201516 1.7143487 0.08996326 -6.050401 0.4663341 -3.724751 -1.4715359 4.318197 -4.385702 2.213969 2.8543704 -7.993408 1.014947 -1.4146236 -1.7551124 -3.76781 -1.5142514 2.43225 -6.317821 0.025293112 -4.7611732 -2.9224653 -0.38546562 -9.8457155 -2.1603901 5.0612965 0.60436064 7.06752 -4.741744 -4.3300085 0.44745255 -3.8934774 -0.9760817 5.2216 5.0994816 4.6214952 -4.168724 9.520887 -1.6847215 5.9598117 -1.8037329 -5.843658 -0.56270623 -1.84686 -8.240307 -0.57193804 -1.966801 2.7349875 -0.120188564 5.75272 4.5508676 2.338097 3.5802228 5.1498957 2.8937862 -4.6705275 1.4637734 -1.0093074 0.6325162 -2.5710611 -1.6114242 -8.922354 1.842955 10.168726 3.2988355 0.8251423 0.44045392 -0.2136808 2.0602746 -1.3090851 -0.3391764 -0.34003896 -4.1229315 3.4297616 -1.6700097 -0.6358075 -1.0354401 4.5204883 1.1127961 1.6558969 -4.9865127 -0.93680716 -0.1491137 5.5932813 2.1585207 -1.3635029 2.2340922 1.9667077 9.27532 -3.714309 1.3246692 4.856951 3.5103202 -0.6755495 0.8043751 0.5791806 0.32701266 0.42382282 2.342419 5.0919847 3.1896722 2.894685 -3.9577591 -1.0837989 -6.1474867 3.8391857 0.048432723 1.7446476 1.6474359 6.5683413 -3.288938 3.0027635 -6.5648537 -1.3373393 0.2384857 -0.84455854 0.15684468 3.7934628 3.8341115 7.7264576 7.632711 3.2479815 -5.433552 0.116201386 2.0623655 -9.541131 5.3976407 7.8724685 0.6099756 2.9116023 9.26493 -5.064808 -3.9640932 3.0115185 4.3611255 -1.8849 2.9009182 2.6518474 11.1416855 -1.1618472 -5.569729 1.04128 -0.5168259 3.9147124 7.4944386 -11.925458 -4.2374964 6.9817777 -5.5625477 1.5737151 1.2541847 -1.1376222 -6.5900397 3.0812552 -2.7366447 1.3866735 4.7366405 7.714201 10.343981 -0.40556875 -7.5312266 1.6017284 -4.086803 -6.1922026 4.2066736 0.2999463 5.318753 7.2570963 -3.7553499 4.3860974 2.4562995 6.8240085 -1.1735766 1.3460853 -2.6939514 -1.4993356 10.117354 4.8508325 -9.710515 -10.794466 2.0040674 0.47313344 -3.8861477 1.6959876 6.2895236 3.7196815 -2.634517 1.1957426 3.7876122 7.54052 2.6467533 9.540026 -2.4478512 -1.4344116 -0.45446232 0.56185544 1.3177168 5.150257 4.036754 1.0219517 -5.132438 -0.33307937 2.8977575 4.1376266 0.07977469 -5.9526186 1.5032603 0.17216662 1.0447351 1.0228817 -2.3453674 -0.6126156 3.022326 -6.5638027 1.2133434 -1.0053889 -5.4497924 -1.7081486 6.288549 -2.3562603 -2.8379686 3.7745578 -4.80237 4.051589 -13.6632 1.7633333 -3.7940922 1.6988227 -5.1837583 5.914733 0.126575 1.1560442 -4.547267 -3.7943642 1.8215516 0.7080387 8.161384 0.30924508 -2.8514848 0.5691675 -1.7312965 -1.1962259 2.6720095 -1.4389235 2.4172359 1.7608945 1.628087 -2.3717122 -4.018734 3.8189113 4.7710023 -0.85341626 -1.3596029 1.694819 0.27803355 -2.3540666 4.395721 -4.4680524 -4.7311797 -2.7909596 1.1580613 -4.150781 -0.8819618 -2.494698 3.9997013 0.8747463 1.4248399 -4.7520485 5.6078005 -2.3079426 -3.4998465 -3.498156 1.7308309 1.9590045 1.2106317 6.443277 -2.702002 -2.0456104 4.289826 -3.6431653 -5.266983 0.04107711 -1.1378778 -1.0640284 6.286869 2.2909184 0.39514247 -0.34241563 4.9929676 3.6820972 7.3386893 1.8036834 4.4962516 -1.3834584 0.9148771 -6.8103886 3.761241 -0.32987165 3.3735778 4.5070844	14-methylhexadecanoic acid is a methyl-branched fatty acid that is hexadecanoic acid (palmitic acid) substituted by a methyl group at position 14. It has a role as a plant metabolite and a mammalian metabolite. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid.
86583434	8.922659 21.085987 6.9382424 -10.607086 8.019018 -25.662796 -4.9498024 18.369606 2.653612 14.323862 18.383034 -17.766722 -2.3447106 5.5664835 4.5296397 -12.260223 3.2692852 1.0658433 -33.97149 11.428747 -24.4141 -20.196684 -17.510729 -21.754343 -17.494247 10.557259 4.6313796 19.814915 -10.690308 -17.239952 -0.42590433 -4.9743285 0.9196258 17.801527 21.07083 10.727362 1.3648409 24.675388 -1.9985191 8.659706 -15.286567 -4.3922276 -4.0474524 -8.527773 -21.419025 1.1277536 6.864631 1.1860056 -3.857297 10.905548 24.98495 0.9577175 15.76137 12.15132 20.319723 -8.850017 4.9213767 -2.4283895 -8.960971 -13.235746 5.237896 -17.317905 10.571881 18.206224 0.55723923 -0.52119386 7.6882033 0.30075184 5.919556 1.3516371 0.21110496 6.4124556 -21.187675 10.239949 -3.3683872 2.8531463 -17.990147 9.509766 6.554184 6.497691 -12.185734 -11.767949 -1.032666 10.132757 3.9163043 -3.8082027 15.020113 10.191675 21.117376 -10.01652 -3.04356 2.359361 7.733678 2.1641884 -7.178755 0.840595 14.89865 -1.9817163 7.866725 6.8803954 12.312279 10.948782 -12.667181 -2.4351547 -6.464969 -1.0231621 0.8710721 -0.37184703 8.707313 25.477795 -20.705553 -2.6295123 -15.384241 -2.7737842 16.265491 -0.4860236 -3.2611396 2.0295012 16.746922 16.306711 24.028603 -0.909082 -28.385391 -1.2468786 12.387067 -28.158812 30.888659 20.713774 -1.8529981 22.186214 18.279005 -3.097932 -19.000807 20.023264 26.61935 -0.057270765 9.565413 1.1269373 31.998482 13.506043 -4.3463006 -6.2083344 3.5620334 18.68823 31.474064 -28.278902 -5.786749 30.184792 -24.590414 3.8071856 16.0529 1.4701097 -25.25772 2.9104335 -7.7898874 6.362958 20.732807 24.770039 27.859 -10.085737 -17.140333 3.5877466 -22.408009 -14.443424 12.65748 -11.589504 29.399336 14.888565 -20.00932 2.5125759 8.530749 16.8699 10.31152 -6.883423 0.10938757 -7.019017 29.18909 12.506949 -4.902466 -13.342014 2.3523118 0.053948075 -9.459918 -2.516806 14.67888 2.5344584 -4.293269 -2.2058115 7.017932 4.3613076 15.314926 19.049126 -0.008598253 -2.6961107 -8.053506 5.084919 2.749158 -0.3514826 -0.83016086 -1.2246832 -12.217523 -11.535536 12.41611 18.911304 3.978313 0.18045774 3.1052315 -2.786551 13.592294 14.0463505 0.957781 2.124375 2.3088217 -0.21830286 -1.6969358 10.176745 -7.893322 6.245138 16.606926 -2.558536 -4.0943904 -5.3939404 -10.280124 9.275595 -25.168335 -9.830354 -6.325067 0.31437224 -2.445697 1.7982689 -1.7286555 14.163051 -8.005474 -9.068008 3.167737 1.5569217 23.482748 -4.5175753 -3.7450705 -3.9560182 7.4340844 -1.5260696 0.82534045 -8.680539 15.821205 0.84618753 3.9405022 -7.3120165 -5.608652 2.024764 16.71976 7.643647 5.3791842 1.5300565 -2.6882358 6.6204157 7.9614706 -22.172117 -7.751681 -5.4963646 0.2087406 -10.727889 -2.3506129 -5.8508677 10.058546 -3.398108 5.596956 0.31746888 13.879057 -7.642301 -1.8147478 4.1239185 14.048572 0.42124653 23.243223 9.37659 -2.56254 -15.664106 4.0628986 1.3793454 -0.16016427 -7.8553996 -10.12421 -0.2693561 18.008419 -6.715334 0.39557832 -7.8355227 10.225195 -3.0753598 20.375511 2.1517365 17.657316 -7.459268 5.2405252 -21.792368 -1.049544 8.992561 7.862631 10.513333	3-hydroxytetradecanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxytetradecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxytetradecanoyl-CoA.
86289545	-3.6818528 5.3671 -7.001925 0.8612703 -4.378288 -11.535529 -4.2574873 -0.11708055 6.351334 7.9463654 1.4089766 -3.9104106 -7.4170294 16.862244 4.4255943 -0.26386213 8.554347 -3.9118357 -25.688543 8.781397 -8.175545 -18.421797 -10.212967 0.50710255 -6.873991 2.8830628 -2.2777681 11.677806 1.4756356 -11.125034 4.748156 -5.205799 -2.3129482 11.126308 19.590855 -0.24483244 -4.8095894 10.52362 -7.724859 -4.527388 -8.633573 6.3414183 3.3065567 -6.642076 -4.4175353 -9.095083 0.9768951 2.545902 2.7222075 17.096386 9.541605 -7.686863 13.518183 -1.598587 9.108386 3.5896294 -5.9695196 5.117284 -6.6403055 -0.4852575 4.4141517 -3.2873845 -0.40618312 14.26555 -5.4416833 -1.4502816 7.434246 10.151688 2.3715584 -5.760092 -4.1583405 4.717549 -14.63152 1.5951306 2.2323127 -6.463517 -12.642192 12.207476 4.1773963 9.766259 -9.794487 -1.8358347 3.7585354 8.021257 4.2533064 -7.490845 9.913163 -6.462564 13.348497 -7.5596457 -3.678502 2.3081467 -0.3563726 0.005488786 -6.7079325 4.166458 1.8957881 5.4071436 4.3883452 -6.607949 6.9887304 -9.572165 -11.500003 0.205298 12.333329 5.6603165 -2.1171632 -6.777188 -5.9621854 6.145146 -9.857181 -1.4440411 -1.8932648 -5.136787 13.559969 -7.293368 1.9990207 3.772803 9.300936 5.4931192 4.668605 3.4046793 -8.773324 -0.8768596 9.709275 -20.289446 20.060001 4.0245156 -10.140586 10.463376 7.8210545 2.019542 -15.852193 12.530988 19.98633 3.567597 8.233922 3.2998133 10.301664 15.257909 -4.6727524 -3.349934 -4.1055894 3.2827635 10.372548 -0.35005707 -4.9547243 12.382142 -14.668561 -1.6550871 3.5839777 -0.3112733 -18.835443 4.607777 -1.5545776 -4.7130427 16.831766 5.2395205 11.041365 -9.938263 -12.441607 3.7649076 -9.328089 -1.2138616 3.5185695 -2.0415 19.44848 11.100877 -13.573125 -3.929992 6.511928 14.760272 3.4370503 2.666609 -5.8402057 -5.663799 5.1444235 10.94668 -1.3856587 2.0702326 -8.09508 3.189487 -9.030029 -2.3904645 0.82977986 -10.032928 -5.017651 2.7781565 5.614673 0.8655844 5.2975855 6.091634 2.0223033 5.1372204 4.6768646 0.92911744 5.1702237 0.47698465 1.4205894 7.718991 2.188709 -4.6356864 5.262845 13.884956 4.245045 2.7223892 -0.1670464 -3.0680315 0.3579415 3.1891522 4.8542595 -0.8287716 -0.0030142814 -6.2728386 -1.9474516 7.5885634 3.2834258 3.122275 -3.424276 -5.166213 -0.61759114 -9.408466 -0.6548123 5.27576 -6.4056587 -10.387434 -8.678059 -0.66474783 1.2180378 1.3200538 3.8577838 1.7753896 6.38509 -1.104684 -1.7940985 -0.65358496 8.196378 -3.0567462 -8.443608 -9.491406 -6.149492 -2.601961 -3.8676887 0.07630899 2.2101421 -1.471956 2.3425634 -1.1662422 -2.481422 -11.596167 9.753493 3.7713354 -5.3201118 11.23374 4.790586 6.6564717 7.4709105 -10.554717 -2.8557718 3.5430388 -8.34418 0.03280811 -9.224095 -4.5532894 -5.8414297 -0.61271954 3.7762659 -1.7418648 9.020097 2.6374328 2.075696 -8.3988695 -1.2851611 -0.14996569 9.503473 0.21132466 0.04675442 -1.3353367 1.8201995 -1.5864061 -10.672222 -5.02443 0.92599565 9.541997 5.002574 -10.003689 -10.362389 -1.8182088 13.033057 4.9769764 -3.5805125 -8.2954235 18.591667 -4.3718014 -3.2539291 -16.904705 1.7226973 -4.2451253 -0.55275583 7.884534	Neopikromycin(1+) is an organic cation obtained by protonation of the tertiary amino function of neopikromycin; major species at pH 7.3. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neopikromycin.
45266892	-2.2483156 18.749529 4.9526796 -10.2141 -1.0315881 -40.494686 2.9981935 7.2202897 18.524471 16.048534 7.283903 -16.047636 -10.19164 14.879438 12.113583 -12.337838 13.23994 -13.849297 -54.932735 17.095211 -13.206051 -33.48058 -26.93535 -19.738771 -22.891489 3.0524445 7.7010202 29.905674 -4.2959538 -18.4886 1.9779241 -2.9474866 7.06465 19.997501 41.89479 7.0182476 -7.567555 24.92905 2.9491932 -0.85797036 -14.039239 5.3035383 -5.310154 -8.261458 -18.568539 3.5828657 0.21595155 13.4647665 -2.0743165 40.757236 23.933857 -10.070826 25.908098 13.049607 35.061874 -5.762067 -8.736103 13.0586405 -9.91991 -13.849808 12.473161 -21.106064 7.329111 24.952692 -15.200979 5.5125723 11.704331 1.611693 9.022336 -12.091356 7.087895 13.989508 -34.804775 12.525077 -3.129098 -8.118515 -39.475193 24.792618 2.8619711 1.2097518 -24.490728 -12.901084 -12.408786 9.549001 10.542175 -5.670922 20.932364 3.621718 25.33487 -9.822469 -4.783793 2.9909596 11.0281315 7.3371983 -6.0637918 -7.177824 24.282415 2.9812963 6.989077 -6.313626 23.429424 2.369383 -32.48245 -6.5577235 7.5025105 10.549027 -3.3652327 -0.15467909 10.064097 19.308054 -20.77131 10.44438 -7.870053 -4.012493 24.579075 -19.58996 -12.00506 12.630952 24.922897 26.751535 27.505167 8.878827 -17.95442 -0.4916284 13.822403 -51.70174 41.946007 27.134222 -23.613504 26.01742 10.090628 6.0581207 -34.65169 37.00397 48.747528 4.027184 11.065432 -0.50856644 50.39924 33.181458 -20.797287 -0.68647933 2.8919384 17.159521 47.984394 -40.760963 -15.654929 37.40534 -38.861675 6.8415837 12.31068 6.7656307 -36.58459 14.370326 3.5669417 9.596762 39.704693 34.037743 52.72235 -14.57602 -47.054443 5.7221775 -23.929157 -11.615581 14.243765 -7.741669 53.408195 24.671707 -29.105703 2.7270956 20.734867 33.732677 14.723892 -1.0947597 -12.748674 -5.5924854 41.58732 33.36936 -11.100659 -12.158877 -17.823278 4.5102863 -24.98382 0.22018555 13.392634 -0.84773064 1.4028394 -13.1728525 7.159174 1.1633173 14.495638 26.137348 9.3039055 4.848642 1.8660163 15.292406 11.198234 2.27561 3.7945402 8.758488 -4.9910455 -3.6396437 17.180902 31.479876 9.838348 -3.6778755 -1.3234067 -2.84545 4.191351 17.803335 -1.9540234 -2.333641 -13.829675 -15.607479 -6.3812547 13.605294 -2.738331 1.5816832 21.061247 -11.207472 -6.941145 6.957703 -10.090082 21.73141 -22.286331 -12.027934 -22.783785 9.246306 5.9813805 12.845544 1.3416235 8.880697 -2.155474 -4.9273143 0.28019434 3.18273 26.000446 -8.379288 -29.882544 -19.51363 -5.514321 3.2747898 1.0497355 -10.676901 15.692507 6.732504 0.7153585 -14.268423 -8.094049 4.530056 10.51403 5.5442653 -6.856041 11.674615 12.075938 12.754168 4.9249554 -33.833637 -14.530958 4.3167243 -13.308606 -21.18988 -0.990808 -3.6793156 8.528519 -0.7686832 17.266516 12.718372 22.139322 -8.588641 -3.514406 -0.81506455 8.810072 0.8417047 30.58525 33.057865 -4.957364 -14.70362 17.317657 11.606996 -8.211889 2.9416943 -4.8665924 -1.7202487 24.740946 -19.349924 -10.209705 -9.867843 31.068434 11.649085 19.040268 -8.833217 36.117165 -3.8359241 7.4398556 -34.566856 -5.2250495 0.25207943 18.231224 11.676649	Alpha-D-Man-(1->6)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins. It is a dolichyl diphosphooligosaccharide and a glucosamine oligosaccharide.
54711002	0.2290788 3.9622512 -0.20623784 -1.8666776 -1.1984985 -5.209242 -3.4764497 1.774717 -4.04975 2.8263044 3.6562624 -2.2395935 1.836335 1.0767379 1.7578546 -2.3698363 1.0561067 0.3435297 -3.8193896 2.6701179 -2.4080832 -1.461895 -0.22792806 -4.8321533 -0.98405933 -0.5659746 0.9307921 4.011136 -1.4754589 -3.8083982 -2.6769838 -1.3841734 1.3427227 1.4678131 0.9763718 2.908583 1.9053149 1.6732618 0.92135626 2.845058 -2.4810045 1.5598465 1.8475354 -1.2700661 -1.9179431 0.24968126 3.1678607 -1.7387245 -2.0910332 -0.4200597 5.16835 0.65913355 1.0311812 2.3342478 -0.64660704 -0.10285679 -1.2036275 -2.1202269 -1.7898788 -0.13984892 0.67341524 -0.40644538 -0.39635938 1.4247577 -1.3807553 2.8128438 -0.14867899 -0.31971666 0.15908378 -0.3089218 1.9178078 3.308784 -3.21479 -0.63712853 -2.28844 -1.7441986 -3.2833385 2.031429 1.716125 3.0757017 0.74874794 -2.7468863 0.16084173 0.46625996 -0.6622608 -1.8625717 -1.0299083 -0.6600526 2.126093 0.23042336 -0.2178616 -3.128 0.56820345 1.8378966 -0.55315244 0.20164621 0.25750095 -1.5610702 -4.845783 -0.41062188 0.28496093 -2.1188958 -2.3961954 -2.33038 0.10556872 0.24478352 -0.6678998 -2.3162649 1.366482 0.7927319 0.29160687 -2.314603 -3.5577579 -2.2535264 2.1713064 -1.462512 2.0769053 1.8905617 0.42804354 2.8368533 1.1576331 -1.7688742 -1.0629177 -1.2089213 3.4867654 -3.3716862 2.3056214 3.5960763 0.06413862 0.058047682 2.3144689 -0.027573455 -4.527237 0.7593714 2.7150435 2.248268 -1.8357078 -3.8804805 2.2673004 1.7524977 -0.46469393 0.9515389 -0.2262613 2.8622103 6.097378 -5.3272624 -1.0804034 1.1541165 -1.2630116 1.2966275 3.5265083 -3.364815 -5.5907054 0.8961787 0.76693213 0.40892822 1.7585822 0.047974385 1.778001 -3.3744113 -2.6272438 0.48347408 -0.64326185 -1.3906758 2.2011316 -2.0926993 5.9929466 3.0446532 -2.1051164 -1.1351917 -0.70359254 -0.009540468 3.2624269 0.30161786 1.8031325 -1.9125255 3.5193722 0.4547489 -2.4983969 -1.4048539 5.245212 -1.1638492 -4.5973234 -0.74111974 1.2988336 0.30396026 -5.5363054 0.78065497 -1.1599498 -0.17349215 4.7164598 0.2928009 1.0030782 -1.3896065 -2.9258716 0.11500719 4.162725 -0.027601972 0.17656943 -0.5707905 -1.1226149 -3.416007 0.87838525 2.5096827 -0.14945933 -0.79765975 2.3134494 -1.7305737 4.2831326 1.8156264 -0.17773804 3.867578 1.5748487 0.058407046 4.7513223 -0.6762912 -2.6174889 -0.7729978 1.9307759 -1.111899 1.3579385 -1.7484032 -4.2238073 -0.17262365 -4.8478355 1.1406004 2.3735723 0.6540506 -0.32187384 -0.9212799 1.1330754 5.3395586 0.44794226 -0.8520519 -0.7960771 -1.0528629 -1.7880355 -1.1459805 -1.2467703 -1.4722005 0.6038971 -1.5339559 -1.9184948 -0.24714547 -0.18680903 -1.944396 0.27724284 0.32608962 -3.3312542 1.4682581 2.1084647 3.2998672 0.9647253 -0.21096474 -1.8756162 -0.15353619 2.8328307 -1.9258242 0.14466143 -3.4947445 -0.47604695 -3.1279144 -2.8751786 -0.36313882 -3.52745 -0.26551193 0.2740067 0.8329029 1.005864 0.8476887 -0.01506108 0.19054148 2.8142955 5.083153 3.392715 -1.3968977 1.332425 2.819523 -1.0790174 -0.3132099 -4.209442 -1.8521746 -1.9438236 1.8653038 1.1259654 -1.1099684 3.0004187 -0.61354125 1.5205773 0.7714641 3.4910772 0.7310863 2.1711423 -1.0617133 0.96978456 -2.2243445 0.4343561 0.907298 2.6502671 2.5047083	Enol-phenylpyruvate is a hydroxy monocarboxylic acid anion and a phenylpyruvate. It derives from a propionate. It is a conjugate base of an enol-phenylpyruvic acid.
64945	5.5130615 4.1713657 -1.2721754 -2.7443442 -5.8808417 -5.640676 -5.5515957 -2.6929963 4.874299 10.516865 9.256546 -8.484573 -4.7836266 16.135498 5.1611557 1.8133783 17.370556 -4.3701553 -11.47044 6.957716 -5.642639 -16.916529 -10.84185 1.3841045 -10.523036 4.4009523 -1.3050346 17.586277 -0.45312083 -9.615519 3.226256 2.714736 -2.3750665 7.4553895 14.710569 -1.2514534 -2.0085878 7.4584355 -7.834579 0.31898233 -9.378017 7.176737 19.692377 -4.7941628 -2.9550278 -4.1798315 1.245998 -0.696245 -3.3369594 6.713016 8.218918 -8.56721 6.4324346 -0.74516064 3.7796414 12.793336 -1.378008 12.282616 -1.3807739 -0.13080706 10.19393 -9.197348 -3.9656897 17.856436 -6.750714 -4.3290153 3.1024432 5.4894314 3.4303012 -5.9073863 -8.067213 1.7464274 -11.665371 -2.5926957 6.232407 -6.8774376 -0.5878787 13.766029 4.0921063 6.6623044 -5.690249 -2.226474 -0.6051359 9.99132 4.5929103 -7.6184564 4.454779 -7.3245006 13.672018 -3.4274416 4.451107 -1.8819407 -5.2993965 4.414817 -1.4642928 7.3458047 -0.8225821 5.3683314 -7.789117 -4.4422894 3.0724604 -13.788567 -7.611463 2.6924362 7.218628 8.193582 -9.141797 -13.036609 -5.4083443 11.436377 -10.647484 7.2470345 3.8759928 -1.8167317 10.487259 -8.812416 1.4552072 -1.629147 7.8430424 10.688908 3.609393 6.3704257 -5.0348697 -2.9912906 12.935061 -15.526366 13.2650585 3.3294995 -5.941125 10.473109 1.1075038 2.943459 -14.274602 4.066341 13.610626 6.648087 4.130004 3.2538595 14.46622 10.252737 -8.436813 0.99368733 2.0295088 5.6277423 2.195235 -9.665208 -9.539419 7.0224457 -6.50755 0.12189305 -7.247342 -2.8082552 -9.109721 4.9044504 7.4871926 -1.9749044 7.491137 6.42681 11.296741 -6.4368896 -6.397715 3.0310054 -7.0789986 -3.6875126 -15.47803 0.9037681 12.969725 3.3868122 -8.306538 -4.9667325 4.085037 8.99075 0.6386187 2.3050466 -4.509028 -4.722945 -1.481765 9.3321495 -3.4542265 2.6627688 -7.044362 5.6368456 -10.441921 -0.8225215 7.7354136 -1.2617489 -8.174468 2.1130338 2.7743368 1.4633756 11.954073 6.138383 6.413015 -8.265459 6.7210145 0.48273998 9.588256 -2.2570121 2.9065437 4.124207 3.6348505 3.704921 7.199128 12.620304 4.6333294 5.695635 7.3941064 -1.1932213 3.866665 7.38538 1.4555933 -1.6461393 -8.9844055 -9.204892 3.9605482 2.9790626 0.78453 -3.5413842 1.2765958 2.9726338 6.92259 -6.4731154 -6.9323325 -0.88481754 0.56913686 -12.8971615 -5.512346 4.267562 2.190027 9.148911 -1.7769542 1.2510777 5.488656 -5.8380604 2.065478 4.2202134 4.7827425 -0.11028887 -5.04471 -13.839133 -7.0584006 0.7077232 -7.394002 3.322736 -7.728999 -3.1845217 -0.858282 7.858864 -4.758963 -9.517773 2.7241943 2.4425027 -4.306776 3.273573 1.4286864 12.3506975 7.127514 -6.2281704 3.0874777 0.4889183 -12.740125 2.8168824 -9.018184 -0.8102983 -6.143894 -6.271841 4.1120234 -1.554749 7.007427 -4.367796 0.18498492 -2.078779 -4.4185567 12.693301 8.409806 -1.4127098 -4.3895626 2.1221561 -3.6983533 -6.9120946 -14.511966 -3.702833 0.835273 1.4786572 -1.668544 -8.417988 -15.178867 -0.16752714 12.635416 5.5359664 6.0906463 -4.058537 17.69726 4.813371 -7.0021467 -17.392035 0.8224056 -5.6077747 2.6684053 8.978603	Ursolic acid is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.
91820385	6.418684 10.927922 1.1934108 -7.215668 -3.3543115 -8.137421 -7.9451065 2.7951467 -10.566433 7.0131326 12.562052 -7.251317 4.682725 3.903601 1.9812386 -5.344725 5.656041 4.0032144 -14.021879 5.0470376 -3.8198168 -5.1636934 -1.6228313 -9.096118 -7.0807266 4.679384 6.610593 11.951104 -5.6381116 -7.1870203 -1.1002709 -5.6724033 -5.0835104 5.237851 14.91647 7.586347 0.98269266 5.7265835 -0.39698228 5.1463995 1.6898843 -7.029067 -0.6081434 0.6461476 -7.6340895 4.425687 -0.9387443 1.0970412 -3.5766804 2.1674712 8.536324 6.122101 5.448592 5.996254 0.6471945 -3.630176 -1.743633 1.5476028 1.1766796 -5.002728 1.329413 -8.53542 -0.54658216 9.396653 2.1786354 0.9008207 3.9906578 -0.1834239 4.262631 -9.896922 6.785905 -0.27373022 -6.545279 -0.26321715 -3.1101758 3.1299193 -5.8820972 7.2084064 3.3680835 4.7266836 -4.4515657 0.5809446 2.2431588 10.406454 2.0054512 -3.196883 -3.7455807 -1.0271788 9.448139 -4.979294 3.001111 2.1159525 6.111079 -2.268446 -2.0614748 2.777321 -1.9617217 0.6951942 -2.1846807 2.493702 5.1774545 -0.5264053 -6.2538447 -3.6361613 -5.2577767 5.6506505 -3.7035928 2.8291707 3.469312 5.3664565 -5.672552 -1.8779054 -11.349563 -5.162285 -0.51066697 0.68547124 -7.9877033 7.972059 6.104738 9.75585 13.236632 -0.8740822 3.450198 2.346673 8.32353 -16.024832 9.314356 11.889466 -5.5218105 6.8983154 9.6255 -4.8460255 -4.637515 2.217214 7.9198117 -6.6835046 2.0458763 -0.8970203 12.057529 2.8439226 -1.3185939 0.4702041 3.361017 6.0185328 8.339643 -14.149849 -3.1753242 7.2394943 -5.0294666 -1.7387384 -2.514726 -2.5472448 -10.455389 3.1114318 0.5817459 -2.2219534 -1.201165 8.497916 12.209107 -2.0906558 -10.099148 8.053811 1.3468745 -5.3082542 8.982775 -0.0077531543 3.50173 9.290522 -2.550317 4.5277796 -2.8163366 10.166485 -1.5226588 3.0790334 -2.8649201 3.5597577 11.580751 4.020978 -4.696459 -6.424576 2.9770567 2.1538477 -8.822418 -0.73874366 6.079551 2.5841603 -5.878899 -2.034402 3.890572 7.125039 3.8994055 11.206729 1.5808754 -3.486158 4.125 6.5573044 7.908798 2.4757342 5.9248915 1.4810114 2.6678975 2.371881 1.2321947 -0.56545687 3.298691 -4.027597 1.5817577 -6.266635 5.7458177 -2.4858177 -0.8367086 2.8574677 7.166713 -6.9320087 4.5229506 -3.8425493 1.4555886 -7.949626 4.475047 -3.6212773 -2.463744 7.7896943 -4.5181823 3.7804568 -14.174543 4.236148 -7.781425 0.001679793 -3.7742412 6.1736665 3.9242406 2.41262 1.2922903 -4.408284 5.284523 -3.4287708 6.053994 -4.918457 -7.0501566 -9.187368 -3.725452 -1.402804 1.9352782 -5.5480328 1.9031827 6.126793 -4.8623877 0.4598984 -4.8734207 9.130406 8.385054 3.1226494 0.11695497 2.8696904 2.4826403 -6.547453 9.912298 -0.05330348 -8.6172495 -5.0451355 6.4436727 -5.251006 -3.4477258 -4.166813 2.074059 5.0202684 9.786915 -2.1597838 8.663122 -2.0724573 -3.1376302 -2.1235418 0.2047404 1.7205838 0.31291986 10.826801 1.2279233 3.8221622 6.228749 -4.3123803 -8.143056 7.2312007 -4.082534 4.345008 8.072044 6.380043 0.62429285 -2.4410229 7.333688 6.464194 6.3674135 2.961154 4.521891 -2.476384 0.75031406 -1.5641725 -0.242925 2.3885598 2.7819557 1.4624726	Resolvin E2(1-) is a polyunsaturated fatty acid anion that is the conjugate base of resolvin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion. It is a conjugate base of a resolvin E2.
10092071	0.79004276 7.450505 -6.8665295 -0.101884395 -4.1432004 -8.1203985 -6.9717827 0.8447294 3.2238185 3.7743888 4.128194 -6.768127 -3.4072943 16.011301 4.1059704 -1.2744238 8.99601 0.66483057 -15.9918165 5.939515 -6.514739 -8.729429 -5.208538 -2.639617 -3.1992035 0.6010916 -0.32103235 12.487477 -0.18882969 -3.5598283 2.5040195 -2.717752 4.2457957 7.1940374 9.092338 1.3533512 -0.011111513 1.7569511 -2.6477468 -4.378453 -1.9376671 2.6662498 2.169443 -6.989621 0.07742278 -5.092 6.124249 -3.6343226 1.2357371 7.1901884 8.215252 -2.649572 7.1184006 4.524689 0.3829778 3.6455777 -3.47121 -2.5805295 -4.7223983 -2.9515991 2.4090383 -4.287692 -2.9950752 4.73565 -1.6952395 -1.8353224 4.8605633 8.21703 -0.583168 1.1249607 0.36164004 0.7519379 -3.1422317 -1.6585162 1.8874376 -5.3015804 -5.7910013 13.052239 9.327283 8.484009 -3.0136006 -4.937604 1.2219994 4.183024 2.732545 -5.2807245 2.1114068 -4.810599 12.413129 -8.1006975 -0.06361632 -3.0961416 -1.5426561 -1.5194389 -2.2882917 5.7347717 -0.4404275 1.8916775 -2.6598074 -1.7297157 0.81611145 -10.255939 -10.390151 -0.94261 9.902672 1.8145099 -1.2750381 -2.9289489 -2.7144551 0.8595079 -5.3917503 -2.390947 -0.93315613 -1.2790335 10.732863 -5.112869 -1.0385697 -1.5176635 8.12604 7.4256263 4.5196633 0.88210726 -7.805651 -2.1634448 9.158454 -10.744272 11.914994 5.504209 -7.155495 6.98739 5.285323 2.676409 -11.500967 3.4090536 16.13184 3.9203806 3.7507722 2.2714312 4.275264 11.572262 -2.6706336 -4.4358673 -1.8755275 7.1220746 7.531081 -1.9532638 -3.9326563 5.254913 -7.5512676 -1.068463 5.60225 -3.7724066 -17.150045 3.5668094 -3.2510583 -2.5740733 9.648257 3.3767476 0.50488734 -7.532373 -6.52985 2.1269073 -6.007036 -4.7948055 4.001823 -5.7528586 14.594801 5.5582604 -5.1336 -5.6234193 -2.566028 5.0334992 6.9473433 -3.1664853 -1.13897 -2.311486 1.7579325 4.446765 -1.0986651 6.180514 0.93757975 1.4726901 -8.656235 -4.345718 4.174243 -4.9405494 -3.8307714 4.090278 2.93308 2.2588267 3.4579566 2.9223886 1.545222 0.46193257 -4.6329203 0.80808496 4.1659846 -2.0628645 0.19843227 2.111019 4.0282598 -7.7078376 1.7493372 6.1901884 2.812223 3.5604348 0.31155825 -6.174379 3.4038956 1.296343 1.1412327 4.632158 -0.56674993 -1.3864315 1.5140438 3.1961215 2.561367 1.3652925 -3.1209204 -3.557802 3.2503984 -11.760413 -2.3407981 0.16072719 -5.4661274 -5.450672 1.9220767 -5.105521 1.1399313 -2.5980139 4.569261 4.929215 6.5030293 -0.56580853 -0.9003073 -1.2613894 2.3539941 0.29970333 -0.5638926 -7.652216 -3.136474 -10.349818 -7.7460775 0.26070732 2.0052004 -0.7074419 3.8384066 0.4278576 -2.5018635 -3.8898034 6.206893 6.6210885 2.7763999 4.648725 -1.1322564 1.6881241 6.658334 -8.086776 -0.38431475 -3.1911383 -3.4199255 -3.2318513 -6.430102 2.9855504 -9.49833 -0.37054837 1.2345337 -1.2565475 4.103099 5.990541 4.18826 -3.7613125 -2.427768 7.561297 11.356441 -0.21848674 5.273741 2.2247891 0.16620037 -3.7030313 -12.515499 -5.6550074 -4.6249256 8.752631 6.9811287 -7.9732094 -6.581239 -0.6950102 9.99715 2.7653992 -1.9615656 -0.981175 14.123611 -4.1112514 0.72906923 -9.570358 4.567679 -4.182279 -0.39585406 6.566115	BE-54238B is an organic heterohexacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heterohexacyclic compound, a member of phenols, an enone, an organonitrogen heterocyclic compound, a secondary alcohol, a cyclic ether, a gamma-lactone and an aromatic ketone.
25246105	0.86222243 9.358549 4.863199 -0.19769745 0.6868064 -19.070951 1.6124455 1.7030152 11.028719 4.243462 0.9947005 -5.8503437 -9.159285 7.669124 4.22669 -3.7825668 4.0026817 -5.9678683 -21.82373 10.10132 -6.7841706 -13.665185 -10.901787 -4.2166786 -10.586797 3.069113 1.0264543 4.910729 0.6276513 -5.719088 0.16855264 -1.2658775 3.166519 8.022878 16.548708 0.426919 -2.7781405 8.935472 1.2356853 -0.26625645 -11.93156 3.0068512 -2.1491117 -0.09133239 -3.8802512 2.5469217 1.3077807 4.365341 -1.8830708 15.329913 8.724054 -3.3191931 8.81027 1.2391862 14.090994 -0.52649426 -3.2919047 5.944072 -4.977228 -2.2184365 4.364506 -7.1093287 0.7972509 5.1387124 -3.4663758 -0.0032729506 3.166696 3.3313 -0.034062833 -7.88326 0.8860576 5.1670403 -8.475851 4.0267134 0.8865568 -4.6317034 -14.71695 10.005765 -1.5216907 1.5046984 -5.914671 -7.9766192 -4.7933517 0.6496211 2.7332466 -1.0672479 10.426817 3.280714 6.233555 -2.9175112 -1.2448856 -0.8721982 0.337551 0.56234586 -2.3103838 -3.0514967 10.24908 2.7784557 1.6011896 -2.992632 8.808821 0.876614 -12.119541 -0.76189417 5.7722516 2.7353394 0.5897322 0.89306724 3.6723742 4.1790423 -7.486883 3.9609122 4.2862153 -1.7972968 14.472837 -6.511823 -3.9191105 1.5312828 9.928392 6.0443664 10.816143 1.492825 -14.2597065 -2.550599 4.4994025 -17.231161 13.963937 8.224426 -9.809393 7.928492 0.34189498 3.187048 -10.097534 12.490891 19.832222 4.337091 8.345844 -2.9835484 12.896652 11.463196 -5.8424973 0.31505612 2.7813954 3.7500477 19.816849 -6.283394 -6.1513796 15.244936 -10.864423 2.9903631 9.677102 3.8827202 -10.236957 0.85506433 -0.21741492 6.7923965 15.612125 9.612812 15.957055 -3.894516 -14.468823 2.6301467 -8.015791 -1.2293271 5.145706 -3.9737792 24.441315 5.5912304 -9.798749 -0.24467188 7.86355 10.687332 7.5984135 -3.480829 -2.7909274 0.8202599 11.470429 9.544745 1.4132656 -0.53518796 -9.604228 2.3664045 -8.918787 -1.266722 0.8474321 -4.0106974 4.6195326 -7.657261 2.53282 -1.2794027 5.4465547 6.94281 2.019374 5.6301007 -1.4796398 6.6374817 2.138746 0.3597776 -1.099014 1.0278652 -1.7569803 -1.8502972 6.379752 12.225467 5.500202 0.48620868 -2.6107423 1.1991962 1.8384578 9.096493 2.0503163 -2.0062034 -7.740597 -2.9226365 -5.4455714 5.7246633 -1.2301956 2.1088507 6.69782 -4.9229836 -3.375157 -3.4224823 -0.43417108 8.106678 -3.0813437 -10.455031 -7.79771 0.85742426 4.0319858 1.8604016 0.14981292 3.5095975 2.799844 2.6499593 -2.169792 -0.0123128295 11.686892 -1.8442812 -9.907118 -5.257858 -2.6609144 -2.5814414 -1.6882676 -2.1761029 9.558822 2.603483 0.6051162 -5.0383716 -0.44850186 -1.9021547 3.1961155 2.5755394 -4.960522 4.2336435 6.2589 8.795577 -0.70176095 -13.597436 -5.9932737 2.5804029 -5.8634133 -3.9267702 3.3526378 -0.39942348 2.8729334 -4.000897 6.12117 2.6901908 7.408635 -1.4045984 0.9132706 2.3261704 2.7369304 -1.4825203 14.192003 13.647195 0.2757796 -8.654899 5.4853244 5.6719065 3.4963598 -5.1310534 -1.1345947 -1.1329509 8.38208 -8.51812 -4.2997684 -5.3810387 9.606161 2.923383 4.3657546 -3.7381854 13.991904 -1.8461189 4.3088264 -10.577164 -3.2586546 -1.7503563 7.570004 4.762651	Alpha,alpha-trehalose 6-phosphate(2-) is dianion of alpha,alpha-trehalose 6-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate base of an alpha,alpha-trehalose 6-phosphate.
70698064	6.004804 6.4615083 -6.379467 -1.9392016 -4.5083146 -1.9533697 -9.462593 1.6899458 0.65954554 7.97436 1.408006 -4.3875537 2.6939962 16.124517 3.031067 -1.1335374 8.159705 -1.7243795 -5.029117 6.697047 -4.9916964 -6.5591483 -8.5624 -3.0150592 -4.5408664 0.86370665 0.33525443 12.359717 -0.56093967 -3.584751 1.0157079 -1.695469 0.899831 4.62277 6.942271 1.1289222 2.3407984 2.8221846 -3.4524808 0.96329373 -2.5762048 3.201297 10.393026 -1.1091661 1.3606255 -6.141887 4.497195 -6.2585955 -1.9933578 3.4426777 7.437847 -4.993505 4.1992016 0.98398167 2.4197571 3.7679238 -0.73006994 -0.21120054 -0.93491733 1.4915998 3.0668757 -4.9088135 -5.2679787 5.359211 -1.2309372 0.7694887 -0.5829619 6.332593 -0.34228045 -0.4836688 2.0503 3.2703743 -2.7657602 -4.404307 3.0607853 -3.9962013 -4.1181602 7.886782 7.755711 6.77882 -3.0814943 -1.9018801 4.1375604 5.8898616 2.4030643 -4.865774 2.2145665 -5.1884613 12.63248 -6.6258783 -0.5972604 0.3426595 -0.8637398 2.2192292 -3.4233806 2.817984 -0.5555734 0.21556729 -4.8418565 -1.2866167 0.30158052 -10.397912 -8.027772 -0.62063885 5.5490117 0.4060551 -2.8960557 -5.786616 -1.5304506 1.9728997 -2.6032727 0.32781324 -1.2902186 -0.17216694 5.4269876 -3.1676261 2.2481902 -1.841953 6.1982307 5.638449 2.848074 0.544091 -1.5293103 -3.2551556 5.711398 -8.848181 7.713563 1.9234838 -2.1846511 6.8476133 6.448264 3.502 -10.124414 1.3042741 9.79373 3.7847373 2.2407422 4.0964828 5.579954 9.172288 -3.4382925 -1.687179 -3.1532934 4.8438663 1.5757293 -6.3845086 -1.9437299 2.0751662 -5.4912496 1.0478334 -1.7854303 -4.4514284 -10.016394 2.8989174 2.2248063 -3.6160972 4.8883953 3.880262 0.5462027 -4.2025704 -4.172651 2.0790162 -5.055433 -4.5473175 -2.546167 -2.075605 3.0294485 2.691967 -3.821513 -3.0040255 -2.247586 1.3930453 3.0498283 2.016492 -0.60011464 -2.038552 -1.3031256 6.0011945 1.5164416 3.8955495 4.4829836 3.3682852 -4.0769224 -3.520655 3.8626654 -4.188087 -8.048584 3.4001935 0.24809751 2.5513456 4.9759955 3.022561 2.470362 -1.5907749 -2.9458456 -0.6613762 3.5037532 -2.535512 1.8025124 2.5839458 1.5545645 -6.7679133 3.440223 6.4451046 0.28511572 2.6946466 3.1270483 -4.8523593 4.630772 5.091343 1.6265032 2.9802423 -0.692261 -1.5548908 0.75995046 2.142794 -0.799943 -2.188878 -0.21336246 -3.4229486 2.8386545 -3.9767394 -3.9073002 1.0050411 -4.264283 -4.304828 1.3244543 -0.77937376 -0.48577058 -1.6991454 2.2711542 2.0722136 7.4965134 -6.564383 3.706236 2.3777118 1.9609925 -0.028670572 1.4946276 -5.607464 -4.2987294 -4.6201077 -4.6886992 0.40462068 -3.664097 -2.9004464 2.5747814 2.4628236 -1.8790635 -5.6899896 0.8666153 5.942415 1.3439693 1.311484 0.44158912 2.8332052 6.434374 -3.7002769 2.303975 -1.9405972 -5.667101 0.38766843 -6.885731 -2.1691961 -10.13861 -2.7627778 0.8025334 -1.2401693 -0.29555616 3.2943864 -1.0446599 0.68455553 -1.9512876 7.3523097 0.9775892 -9.009292 2.576245 3.4892228 -0.9659288 -4.1393323 -11.426072 -1.855587 -2.4482515 4.070624 2.080442 -8.078404 -6.024117 0.31793457 3.4677758 2.5865157 -1.573055 0.31519005 7.8396606 0.57307017 -2.839387 -9.673907 4.7853646 -2.681312 -3.7336361 6.3965898	Rel-(+)-(10R)-cembra-1Z,3Z,7E,11Z,15-pentaen-20,10-olide is a cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone and a macrocycle.
441106	-2.496889 3.4918666 -5.3614807 -3.3191683 0.6901711 -8.987339 -5.322368 4.5943117 1.3411349 1.4721607 8.68984 -10.1588125 0.6417819 13.079662 8.706374 -0.91426855 11.117656 -0.9462174 -17.942066 4.8298 -3.4153726 -8.908558 2.357152 -6.4429026 5.380918 -1.9076841 1.3760558 11.96056 -4.3862934 -3.3049679 -2.5164273 -2.2242959 6.6359572 5.3740573 1.9363761 5.1893897 -0.044665687 2.8385124 3.0176404 0.215002 -1.5251353 0.8132981 -2.5317144 -11.067511 2.1784708 -0.22821704 9.839756 -5.101469 2.9492664 9.006802 5.9335866 -0.38522902 3.7201927 7.3195577 -3.2781487 2.8930228 -9.720532 -6.8805156 -5.621064 -4.0064983 -2.293084 -2.5158317 -1.7234592 0.54538286 -4.1061115 0.3009982 1.3386457 6.479605 -4.040687 8.017767 4.9553065 -3.1218896 -2.752942 -0.5919087 -4.5668187 -6.952179 -7.0478897 10.98009 11.98873 12.460724 0.2632906 -7.518219 -3.425369 1.0642228 -0.29698664 -0.8963616 -1.9441633 -3.9831107 9.372393 -3.156708 -2.5875065 -6.752564 -1.5244256 1.3911922 2.258986 3.4655747 1.6642264 1.2699102 -8.386513 0.3829255 1.3317301 -10.578992 -12.034859 -1.9876095 6.813831 -0.2937322 0.24468696 -4.6662273 2.4217777 -6.4675956 -5.5022984 -1.0687757 -3.3426235 -0.37112808 10.537196 -6.154419 2.954059 -2.8291397 2.9086378 11.559513 4.626598 0.24008021 -8.232349 -2.8728483 9.18193 -6.6199603 6.6799083 5.2882557 -6.1898947 2.8440452 5.1688337 2.4486134 -11.389527 1.2526718 12.749714 6.3399215 -4.174032 -6.5351872 5.97834 11.708751 -4.478819 -5.4751835 -4.0262394 7.60597 10.904661 -6.8665514 -2.3851027 1.1210678 -9.358373 0.1991992 11.229425 -3.0265863 -21.079779 3.361486 -4.58878 3.553157 9.4554405 3.2006996 -2.1999962 -9.923707 -5.1188188 1.625079 -1.3724213 -5.463546 9.873173 -6.8861265 15.677925 6.745657 -3.8859365 -8.329814 -4.0340514 2.477466 9.049739 -3.1535988 1.0841166 -0.8217565 4.3554482 1.5533987 -5.241263 2.6635537 7.225975 -4.676783 -11.001812 -4.5350895 5.041187 -6.1997414 -8.327352 4.0684876 -0.7147797 3.790229 8.937391 0.44778106 0.16556448 0.16393073 -10.468382 0.04113765 4.8175807 -4.3014684 -2.2930722 -3.1361675 2.2018204 -12.179003 3.2148244 4.139385 -1.8638296 -1.0474148 1.1251677 -1.6730845 8.370161 3.2059383 -3.2053175 9.11896 -1.7706447 -0.64502317 5.396074 0.334453 -2.153487 5.27454 -1.2983887 -4.2311754 1.1083922 -9.289376 -5.125156 -1.2610497 -7.3264804 -2.2940269 8.443254 -4.4548187 1.9839579 -6.569391 6.8085666 9.549545 0.13986517 -0.035987623 -5.180648 1.3966943 -1.927541 -1.3812261 1.8880839 -4.5578346 1.625812 -6.4942017 -5.4951496 0.3131426 3.2281742 -2.3707871 4.124093 0.9333215 -0.78844804 2.957308 2.9997563 5.2020082 3.0889397 1.1022768 -4.32786 -1.1255186 3.4066236 -9.302873 4.3531537 -7.4922457 1.2418144 -8.868447 -6.7719994 4.7348475 -7.6762457 2.4959266 0.13235965 3.279512 2.4407854 6.0718603 6.59714 -2.65592 1.1235833 15.184402 9.447987 -3.501609 7.002779 7.5554714 2.396843 -3.3179886 -11.736177 -9.385738 -7.5732994 5.4792986 7.3981104 -9.940034 4.9846134 0.22635746 8.032451 0.1324828 1.9361209 0.83844745 8.689039 -1.6399876 1.2936153 -6.4524164 4.851828 -1.2211418 4.377752 3.566221	4-hydroxy-6-methylpretetramide is a member of the class of pretetramides that is 6-methyltetracene-2-carboxamide carrying six hydroxy substituents at positions 1, 3, 4, 10, 11 and 12. It has a role as a bacterial metabolite. It is a conjugate acid of a 4-hydroxy-6-methylpretetramide(1-).
16216151	-7.414152 6.7139025 -11.66451 2.8984756 -7.4409966 -5.970135 -0.98608124 -0.94544196 -0.7473991 2.4521687 -2.7199836 -13.880421 -2.3956127 8.768963 -5.6971903 -0.6220534 1.3013554 2.7210598 -16.405546 1.7456331 -12.382353 -9.606213 -4.7785954 -8.04033 -8.215425 5.5106754 -0.5016743 11.918304 -5.4430666 -7.8402295 1.5198691 -7.0731235 0.82645166 11.909127 14.419161 5.1087813 -8.359307 -0.7473737 -10.264955 2.633055 3.1915033 -0.5838934 -5.544769 -5.927448 -11.58585 -9.900467 1.7201109 7.9950056 5.669112 9.464597 6.4178734 -1.5832369 7.139099 6.4271135 1.8250897 -1.8465861 2.5938473 -1.1062353 -3.0694609 -2.4125636 -2.3937721 -3.9489272 2.9710255 13.719998 -4.306734 -0.44837752 12.788492 14.34988 2.0656953 -4.3803415 -3.037507 7.8950467 -13.993767 -6.791838 4.4322777 -8.078205 -11.126773 14.8307295 9.400819 11.955549 -2.128306 -3.5860398 3.0695233 14.9571085 3.3060462 -3.5027645 7.3794713 -1.8885006 19.238321 -11.097542 -2.5635421 -1.2103134 0.99317205 1.5189235 -9.347964 12.53578 0.9430002 4.7353783 0.5568979 0.3473864 -0.07747668 -6.824774 -12.984099 -0.19486363 11.894199 1.9389608 -0.34388354 -2.521927 -3.8803177 14.99967 -9.088659 -8.030497 -13.204991 -4.2916117 10.22101 -3.4004114 3.4551473 1.8089521 9.547009 12.145754 5.945202 1.1761956 -13.3583765 -2.9227707 10.56862 -18.326431 22.942484 8.19209 -0.3781188 14.349665 16.745573 -9.482788 -13.533362 9.071871 19.336855 0.3427996 8.711042 5.5224533 14.149991 12.068668 -6.142008 -6.6717052 -4.5491996 11.969899 13.04532 -6.3075223 -5.254457 10.5519 -10.958916 -4.8297057 -1.039453 -2.338676 -27.354973 5.4963064 0.27152857 -9.4723425 16.194475 5.0900273 9.455129 -12.157228 -7.352171 6.118091 -17.33456 -6.6424212 4.636462 -4.3258195 15.114158 12.485749 -8.497805 -7.8119545 -3.2871377 14.707517 4.9764204 -1.5159347 -5.561561 -9.952018 6.7427993 17.361897 -7.398144 -2.5413961 -1.7679896 1.14459 -6.5492563 -5.5042768 9.6179085 -7.2616186 -1.0880762 10.775301 11.605538 3.3407207 7.595838 13.84435 4.624848 -3.7684348 -1.4877043 1.8867773 5.308278 4.364213 1.4361563 2.6039274 -1.5340362 -8.441959 7.5825367 15.314019 1.0477576 3.7105782 3.1686819 -8.585625 0.91248256 0.48805434 6.961691 -0.4875239 4.208066 -4.0588055 5.8303695 5.3445835 2.7994328 0.042848587 -4.2681084 -2.3125887 3.4399273 -13.914404 -6.02193 0.053083383 -18.776825 -7.298371 -2.122889 -4.1601033 -6.2970724 0.66128904 1.4012098 5.1075783 1.8247766 -3.3429043 3.6037138 -3.6968386 9.679074 -0.8680383 2.4271798 -4.3988714 -2.916552 -7.177001 -2.2960985 1.0542226 1.9171321 -3.893742 3.7045732 -1.6473353 -1.7543486 -2.222723 17.182169 4.4415107 -6.4731603 8.873442 -5.105327 4.8779135 10.006139 -9.143054 -3.2684476 0.5152822 -4.5933943 -6.2108893 -14.636972 1.4728448 -6.0286717 3.2696133 2.9672847 -0.42601082 9.60883 3.275815 1.4300882 -11.45753 -4.5948014 5.5407176 7.0456085 -3.0210378 4.802514 2.0186033 0.12664166 -10.4076605 -19.919212 -3.206775 -6.3654904 9.337259 13.610629 -6.9584136 -9.282073 1.8155435 16.14159 3.0505264 2.1382394 -6.1039705 17.46942 -8.088383 -2.369923 -14.019035 4.2013288 -5.2949123 -3.7498434 5.920001	Emericellamide A is an emericellamide derived from N-[(2R,3R,4S)-3-hydroxy-2,4-dimethyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
53325783	8.925355 4.094888 -0.6833077 -3.1276438 -6.46728 -1.901166 -4.5949783 -2.318824 3.1491044 10.846958 13.202075 -11.205715 -4.5673285 14.017785 3.4945638 -0.025211684 18.479918 -3.8680744 -10.1538315 5.109939 -3.767758 -15.328874 -10.482096 1.9995749 -11.278125 5.3424215 -1.2771422 19.351383 -0.9577234 -10.659115 3.3623905 3.9197352 -3.2621388 7.829116 14.582464 -0.43541983 -2.683243 7.4151096 -5.681041 1.455115 -10.052056 5.899653 19.527786 -5.2483516 -4.1308846 0.038785204 0.79137766 -1.0267367 -3.6540928 5.0023427 6.5170417 -8.685371 4.900996 1.3748597 2.2054543 13.930231 -0.38999274 12.697556 -1.5702156 -1.1376413 11.645071 -11.160089 -3.419937 20.003498 -6.1437497 -6.7505674 3.825549 5.227393 3.476804 -6.165493 -9.0363035 -0.5737163 -11.097085 -3.095256 8.17908 -5.9492097 2.1423993 14.689473 5.2448263 6.2006555 -3.7499218 -3.8226788 -2.084211 11.927889 3.9001994 -6.394146 3.6952662 -7.1759076 14.433398 -4.3135557 6.750492 -2.0167272 -6.0466623 3.709693 -0.5287561 8.493238 -1.7874316 5.132596 -8.037032 -4.823415 1.9553982 -15.11841 -7.974311 2.5351198 6.8768954 9.015671 -10.03772 -13.509896 -5.742472 13.4117155 -10.265682 8.612532 3.174014 -2.2942693 9.799642 -7.5674534 0.4970333 -3.1856363 6.6056104 12.147436 3.7030156 6.7645903 -5.1971836 -3.4478855 13.041756 -14.930362 12.25251 3.1229684 -4.5294104 10.241773 0.31067443 1.0157421 -13.820224 2.9130814 10.427735 6.242306 5.5986204 4.737872 15.679595 9.524472 -9.06728 -0.57477677 2.5290277 6.9855475 0.74873173 -10.176626 -11.025534 7.851873 -4.249424 -0.7746386 -8.988825 -1.6913689 -9.2680025 3.76375 8.65645 -1.6786224 6.509158 7.608023 12.843669 -6.1426697 -7.2690773 3.4182441 -8.638579 -4.1161075 -17.157759 0.9960276 13.446861 3.7643056 -8.53181 -5.4230947 2.862646 8.10606 -0.07193589 1.6353381 -4.6290765 -3.6867816 -2.0850945 10.542763 -3.115535 3.0308127 -7.345016 5.565164 -10.791583 0.27696565 8.763942 0.38868093 -8.152821 2.2636166 2.4652007 2.377502 11.525233 6.7336774 6.223596 -10.75348 6.962205 2.8971903 11.087535 -1.8125728 3.3818226 3.986704 2.8393607 6.7766027 6.7481036 12.633692 4.6081996 5.369531 9.662695 -0.4195735 3.3031616 7.758733 1.7080475 -1.9590163 -9.345029 -10.714843 6.3542194 1.0976307 0.11060542 -5.658369 2.8846834 5.0791817 8.501311 -5.9370213 -8.42179 -0.5414735 -0.2661127 -13.148299 -3.9059794 3.6009285 0.92819995 10.090287 -2.1457763 -0.28177306 3.9698815 -5.8991847 2.6859622 5.4387674 6.26614 -1.0600756 -4.269036 -15.448541 -6.9172235 1.9634457 -8.44376 4.4267707 -9.907502 -4.5670156 -2.1568356 10.77436 -6.233801 -7.5689783 3.6361964 1.4853461 -4.8316274 1.269111 1.2648811 13.173791 7.637167 -5.67403 3.1386993 -2.524563 -11.540787 2.0595474 -9.05386 0.22537974 -5.494852 -6.7349734 4.2763877 -2.5702803 8.478314 -5.2459846 -0.1989241 -1.208269 -3.4343326 13.719776 9.329393 -0.30399486 -4.8682685 1.8204867 -5.7254148 -9.191655 -14.548612 -4.753395 0.68502283 -0.72311634 -1.5663528 -8.336518 -16.589195 0.8018894 14.277299 5.1000957 8.452118 -4.1841106 18.109718 5.750554 -7.7979617 -18.319597 0.8059751 -4.2129045 3.9722643 10.084043	3beta-hydroxyfriedelan-23-oic acid is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a friedelin.
45266781	-9.636072 27.247877 11.671901 -9.852761 -11.503531 -61.90462 4.7072964 -3.1424816 28.319944 14.286995 7.908643 -15.989382 -25.3871 11.675983 10.323017 -0.9441527 18.87714 -23.874056 -70.36495 38.481415 -20.564415 -56.741188 -37.044666 -19.110014 -21.42563 9.600197 16.553253 24.758923 3.360447 -24.573067 11.752019 -18.521633 3.4261131 31.645346 47.056843 8.732522 -17.946793 33.35575 1.0177084 3.5918727 -33.88564 18.679485 4.580345 -1.0505261 -13.562807 -0.41450748 -3.4935148 25.419214 -15.322376 59.752792 29.519619 -8.038529 29.514565 12.623809 39.120678 6.3962116 -4.501426 41.619747 -10.101674 -10.523058 22.14356 -26.460773 9.940696 31.503702 -24.204035 -3.000206 25.421818 10.596903 0.6057935 -19.823198 2.2100778 16.132624 -39.32753 6.919324 -1.2471788 -15.864956 -47.133217 32.548985 4.847392 13.11392 -35.077274 -26.513927 -15.37856 13.441488 23.016354 -17.039158 25.496506 11.34798 33.238583 -3.5918324 -0.98626506 -3.2805443 -2.1750212 18.198868 -6.934252 4.1808295 26.298496 4.813494 -10.701585 -13.968151 34.104626 -6.038544 -44.568546 -11.799381 24.993408 6.049119 -16.415842 8.716053 1.8694406 24.137762 -23.60516 9.478603 3.433892 -4.5502257 47.28763 -29.343235 -16.07886 22.214626 32.31627 25.37051 20.093834 13.049339 -36.040207 -11.849034 27.84479 -52.39202 46.582035 37.176 -35.77605 25.94725 1.0473505 23.371359 -53.505898 51.38966 67.7395 4.441017 8.283878 -8.418725 65.784035 39.37295 -23.033522 -4.2513323 7.9472933 20.565119 65.26027 -39.96901 -23.550232 50.492966 -31.592299 3.9380608 13.004696 18.808985 -38.399704 14.597046 12.156676 14.699877 60.263584 35.687653 60.17599 -16.131718 -57.038284 -4.662042 -31.013676 -3.7058382 11.239338 -11.225253 83.66073 21.082073 -39.882885 3.3927004 21.849949 33.288403 30.1652 -9.233556 -14.504715 2.5686834 58.812523 52.654133 -16.619772 -11.270218 -28.197393 -1.013403 -35.963966 12.888137 7.9393597 -2.3266513 3.2773504 -15.161503 18.605396 1.7530345 27.837042 20.961275 13.5767975 10.903469 6.506918 23.774673 19.660917 7.0075397 11.330716 4.173451 -0.17157379 2.7419176 19.160206 40.140244 18.441788 -4.777657 4.129355 -3.7431555 3.1253996 22.73646 15.493218 -6.7212734 -20.517673 -7.125964 -5.9413533 24.626175 -13.920687 -4.8671317 22.096313 -11.849926 -1.2014536 5.290356 -9.3913 36.46502 -27.579653 -23.893663 -27.354721 23.120426 2.264834 24.241615 3.558851 11.053488 2.1689453 -0.010371625 2.6150134 -1.0402317 26.227554 1.8028078 -48.415695 -29.022192 -2.5207577 0.8359765 -3.4903746 -8.827217 27.911438 -0.21625492 -0.82083535 -16.97264 -14.862596 -3.0864449 20.421883 11.70319 -17.6186 20.316853 14.446449 18.340199 6.6777883 -38.38842 -14.914675 11.568446 -19.410637 -24.198423 8.085465 -2.131906 6.059281 -10.769583 23.123026 16.480055 36.398922 -16.455265 6.669014 5.245801 -4.383505 6.8489404 48.331944 43.207718 -9.90029 -19.99249 16.520058 18.729616 -5.1911936 0.9251211 9.963092 4.503333 32.472458 -26.3206 -20.45823 -4.36878 36.940712 6.586342 27.4464 -30.970665 61.83616 -13.490187 4.8921113 -59.18223 -11.55134 -14.027652 31.086472 18.939013	Alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc is a heptasaccharide derivative corresponding to the carbohydrate portion of ganglioside GT1b. It is an amino oligosaccharide and a heptasaccharide derivative.
25245548	2.7102375 4.711731 1.9064282 -1.7547194 -1.1827383 -5.842959 -0.27554005 3.3881934 0.8169709 2.244632 3.978141 -2.1186774 -0.6845055 -0.10415756 -0.891067 -2.5685952 -1.022937 0.12122727 -4.440917 1.9413537 -5.3720803 -4.900026 -3.714849 -2.645992 -3.797539 1.4560115 0.9099476 1.6105846 -1.9905258 -3.0426073 -1.7994592 -2.76649 -0.3834011 1.8302534 3.499222 2.0585577 0.48849317 3.06557 -1.0226629 2.6967962 -3.1486619 -0.6065951 -0.61179113 -1.8800346 -2.520109 2.3176296 1.7988107 -0.21750848 -2.3862615 -0.05388561 6.0199447 -0.14646594 2.752544 2.4340658 3.989285 -0.88812125 0.8147538 -0.7976037 -2.9850988 -1.3159919 1.2156295 -2.2225683 1.5265481 1.948486 0.3737676 1.3844976 2.5888934 -0.7661909 1.9754274 -0.82701397 1.1545893 2.6979227 -3.6243882 -0.30297893 -2.0322583 -0.19797987 -3.753747 0.15487024 0.40444142 1.2756207 -1.4356587 -3.7055748 -1.0955969 -1.1200861 0.058342643 -1.4019557 2.7961342 3.9111388 2.467481 0.645326 -0.82593936 -0.024804235 0.09322738 -0.6065983 -2.6512277 2.2557042 3.815416 -0.9563794 0.24561708 0.4456818 3.4664881 1.2728065 -2.6279109 -2.4038978 -2.7822945 -2.089185 -0.7856217 -1.0518737 1.8011105 2.2882187 -2.8650885 -2.4122112 -1.3960353 0.9354714 4.129407 0.9121953 -0.39188045 -1.6776334 2.8825018 1.1379143 4.750156 -0.6773698 -6.102036 -0.57531524 1.4098121 -3.4904509 4.259769 5.1615257 0.4381172 1.9969283 2.895638 0.6141364 -3.3961139 2.1762643 4.1971908 1.0917633 2.9057112 -0.95758486 5.6068935 0.4769074 0.15505812 -0.55586016 -0.80854875 3.3957012 5.2731605 -4.483598 1.0692962 4.519081 -1.1452155 0.86228347 1.7876316 1.3728353 -4.6844616 -2.142943 1.0391467 1.5124154 4.0221224 3.5812428 3.2076626 -0.18353476 -3.3601964 2.0995271 -2.2929404 -2.5616677 1.748675 -3.5150359 4.055546 0.6155797 -4.580805 1.3641754 1.8753549 4.3051534 1.5196788 -1.4584693 -0.76093894 -1.6300826 5.1907816 3.1817482 2.2639654 -3.7229896 0.6072289 0.64911234 -3.1442533 -0.04808182 0.46346956 -0.7771565 -0.04930438 0.27102903 2.0135772 1.7093197 2.2089612 5.424362 0.85354394 -0.4126608 -2.9486666 0.48035878 1.9003031 0.63671994 -2.5231266 -1.4372125 -4.6010604 -0.8567838 2.845836 3.54505 1.2094821 0.7427126 0.6474459 1.3922471 3.0756547 3.3972561 0.046281725 -1.4938731 -0.99900717 0.08622481 -0.5358362 0.061856 -1.6737587 0.33568764 4.2550416 0.5215413 -1.4364346 -0.1872991 -1.7387186 2.138075 -3.759425 -2.7050533 -0.26317534 0.35611415 -1.9967676 0.4612625 -0.270819 3.3868117 -1.0552756 -0.48435217 1.4021559 -1.784348 3.6370566 -2.1335673 -0.68379426 -0.7301997 2.1676316 0.32295057 -0.016097233 -2.3410566 4.5488048 -0.46850455 -0.8680658 1.3131356 0.54823697 0.72499573 2.234772 0.8943683 0.19880955 0.98064154 -0.649071 0.26174897 1.1547694 -3.8792388 0.19443595 -0.17634961 1.5830126 -1.0877641 1.2936542 -1.2216456 1.4360856 -0.26321903 0.081795454 -0.20208131 2.671286 -2.525323 0.34879845 2.1104755 2.7990177 -0.35810626 4.6724906 2.8981752 1.3438938 -4.380368 -0.3662452 0.82396424 1.3469808 -2.1851518 -3.4216022 -0.4226948 3.7157278 -2.0118241 0.76557887 -1.2395458 1.3095804 0.056457542 5.097278 0.55630445 2.549011 -2.9281564 0.6019137 -1.9095664 -2.7761374 1.2739694 3.4456692 1.949232	3-phosphonato-D-glycerate(3-) is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 3-phospho-D-glyceric acid; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-phospho-D-glyceric acid.
10794970	-2.0657277 10.365633 -1.3144164 -5.2365365 0.44179368 -23.014366 -6.662456 2.1760588 5.375869 3.724465 11.603722 -14.287739 -2.6090975 22.126291 14.490547 1.2759757 14.597065 -0.9000385 -29.472136 12.664776 -6.910138 -19.48727 -4.915789 -11.800791 -1.3946322 2.121377 1.0002944 19.418068 -1.9738216 -5.138643 1.991681 -3.9614124 10.4052105 12.905046 9.76652 3.1692998 0.03158169 8.550038 0.5056034 -7.764258 -9.76021 4.5015993 2.5180154 -12.404372 4.1772165 -6.7582483 12.774071 -4.8955574 3.2297754 21.024847 13.318231 -2.8205636 11.093166 6.0146556 2.8273716 8.454958 -16.452871 -0.006120292 -5.7324653 -3.586641 -0.86152005 -7.7633786 -6.439949 8.274767 -2.4392648 -6.326114 5.5562215 6.7957716 -3.625682 3.960234 5.2173657 -0.7103193 -3.2415276 3.1571734 -1.0849113 -12.210037 -18.27107 24.961706 14.841572 11.910238 1.2228416 -10.643831 -1.1936692 0.4690209 3.6648853 -5.8036375 2.5030034 -7.2105384 21.125732 -8.787133 -0.04806316 -11.507844 -3.6911283 0.65728015 1.9296628 2.9323163 6.525776 4.5375514 -10.048517 -2.6567073 6.463201 -17.145977 -21.093357 -2.5852156 16.506947 7.433824 -3.1175344 -6.907375 4.7319164 -0.2683545 -10.893408 -0.42996484 0.35558575 -2.525011 22.09134 -13.025263 -0.6237405 -3.8665297 10.165201 16.465046 11.526255 2.2969627 -15.494053 -5.71375 18.910973 -22.768597 16.143364 11.999048 -14.644876 9.429873 1.3564527 3.5341964 -20.655874 5.5129266 30.69434 14.9541 0.4300815 -7.187291 12.188114 19.85027 -9.414533 -2.4396226 0.6171775 9.731113 25.796618 -14.554787 -8.150451 7.8251495 -18.161144 3.3409958 17.36002 -3.656203 -29.533253 7.095321 -6.3847675 6.356638 19.2013 5.4380016 4.085493 -16.20013 -11.648356 1.8823155 -4.594832 -7.595734 13.472185 -4.939422 34.039024 11.25289 -10.188391 -12.407994 -0.2806839 9.1952 15.7760725 -6.884822 0.103147656 -2.3280938 10.009372 6.659387 -7.212783 11.050531 0.2711643 -2.6422033 -23.491861 -7.4215035 7.158681 -5.5789156 -8.384603 1.3229773 1.1836417 2.8052554 10.126483 0.6932798 2.4746242 4.7349563 -12.349488 2.0305114 11.21237 -4.9883676 -1.6090798 -0.7605615 5.801053 -15.7784815 6.926888 12.641454 1.6776446 -2.2897716 -3.8658183 -5.244717 8.021534 7.2318172 -1.4341153 10.136137 -4.2303653 -7.678345 4.539812 5.1544037 -2.3128152 6.0683837 0.29461187 -8.879579 7.0177503 -18.008549 -8.8881235 1.88838 -11.742488 -10.833435 5.851781 -4.054132 6.8006954 -5.5779552 11.186191 15.6185465 10.06397 -2.0639453 -8.4281645 -0.5496915 -0.3133631 2.8795378 -7.549976 -11.883272 -0.6724779 -13.591015 -13.614306 0.807943 6.1328216 -3.4182136 3.8879857 -3.6444702 -5.1608562 -0.3196389 5.6967573 16.600708 1.2704599 6.2689266 -2.8497756 4.684801 6.035996 -18.31023 -2.3320155 -8.076594 -5.8788767 -11.968188 -7.2331276 5.6884303 -14.436727 -2.2524097 3.5154314 2.7630131 6.215688 7.992574 7.78716 -6.341641 -1.2737706 20.52743 22.579088 2.1495316 7.681642 8.165492 4.9141 0.7133587 -20.063898 -14.018344 -9.308743 12.473012 14.764481 -15.482843 -1.3390532 -3.621091 21.225485 5.392931 1.3996526 -2.3859255 23.240997 -1.1471349 4.8875494 -16.783789 8.3456745 -9.603957 8.783251 10.449495	Diinsininol is a biflavonoid isolated from the rhizome of Sarcophyte piriei and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a biflavonoid, a monosaccharide derivative, a beta-D-glucoside and a hydroxyflavonoid. It derives from an eriodictyol.
239828	-1.3781931 0.9379742 -2.1419814 -0.5374234 0.11676648 -1.1137041 0.14019734 1.5528835 -2.0533204 1.8965539 0.57830137 -2.082163 0.2095694 0.7482464 1.3402324 -1.2727416 1.3097442 -1.0814446 -4.092059 1.5905519 -1.0699047 -1.9454703 -0.67255306 -3.0196354 -0.14052565 1.7481989 0.14916022 1.7051976 0.15275088 -4.509796 0.4089107 0.09828523 -0.90864885 4.1494746 2.3393095 1.3666517 -1.6127148 4.2763677 0.38566917 0.8592563 -1.1942205 0.046853233 0.43505594 -1.6634538 -2.2773967 0.9045007 0.103358544 -0.7666889 0.40725696 1.7757912 0.90369844 -1.5708741 2.0163155 1.7052262 1.0836463 0.11144254 0.93511343 -0.69159114 -0.3779039 -1.4734361 -1.8284844 -0.3822354 1.8849162 3.9059699 -2.189432 0.56793886 0.5297548 -1.2572072 0.08360337 -0.50095785 0.10328531 1.1502045 -2.2319887 1.0014169 -0.8754988 -0.8855633 -0.3525613 0.4746592 2.1592908 1.0878035 -1.2217067 -0.7546886 -0.8935318 1.2260591 1.7991681 -0.07032782 0.80302507 1.6325676 1.2809716 -0.48250467 -0.52803445 1.8008707 -0.40221095 0.50632894 -0.30543032 0.23094852 -0.46006453 -0.41729492 1.9862869 -0.3502368 0.016125388 -1.6648526 -0.56529933 -0.33583593 -1.2794621 1.7309151 -0.7266461 -0.9454853 -0.6467391 0.98629826 -2.529596 0.04898624 -3.4994245 -2.5139816 0.019946143 -0.34538674 0.32943475 2.9157395 -1.4023598 2.1666257 1.5442582 0.9315583 -0.7498635 0.35544297 0.8548903 -3.6649187 2.8025594 2.3371613 -0.19247195 1.7155808 3.3581693 -0.9110812 -3.5629632 1.8579507 1.8871291 0.4756692 0.45319778 -0.12451352 4.0191827 -0.03128799 -2.561794 0.58014077 -0.424739 0.8356593 1.5523797 -2.8457222 -0.09481488 1.1558161 -2.3464382 1.2793698 0.66250855 -1.7775174 -3.325413 1.8737798 -0.38670307 -1.591539 1.7863463 0.64341164 3.4111729 -1.6653467 -3.1150079 0.53858304 -2.6504118 -0.5119143 0.3002938 -1.2395048 3.630194 3.6157794 -1.0962727 2.164837 1.6273824 1.4484378 1.3103476 2.167392 0.39442158 -1.7338558 3.2940443 2.417728 -4.116971 -1.4867522 1.6172808 -0.8843813 -2.7622893 1.0612212 2.0136743 -9.775162e-06 -2.066426 1.6452965 -0.9464696 0.95421433 2.7709162 1.7468998 0.62679255 0.3763743 0.65171224 -0.6369578 1.1461378 0.9965131 0.51207966 0.9746227 0.046690047 -0.47783408 0.543061 0.22377668 -0.098174706 -1.2238357 0.91435593 1.0534966 -0.42839012 0.7770313 -0.23059438 1.7420154 2.1034741 -1.6460804 3.1407957 0.34827223 -1.7924309 0.5112661 1.3492538 0.23756373 -1.199753 0.4474298 -1.6347232 2.0966895 -2.5177054 -0.7676167 -0.16758354 1.7841916 -1.2689557 0.2052264 1.2344327 0.74199986 -1.987044 -0.86406994 0.4309027 2.1918628 -0.14251518 -0.7306237 -1.0553163 -0.23595496 -0.3261133 0.9933565 0.28104874 0.19183873 -1.047055 -0.9696102 0.6293141 0.28518435 -1.7591467 0.47042462 2.7351835 -0.790502 -0.51265514 1.7309852 -0.12557305 -0.82167166 2.4351106 -1.9398118 -0.1948389 -1.3137499 1.6167274 -0.74021745 -0.5092475 -0.5106371 -0.034168154 1.5972648 1.8503639 -1.0547702 1.9092561 0.88402313 -1.6587704 -0.26995647 2.1125815 2.2978857 2.221442 -0.49739352 -2.148339 0.069642566 -0.08414075 -2.3126967 -3.6835642 -0.3945917 0.21498315 0.1856019 0.57966185 -0.34233344 2.0251558 -0.6839569 1.9480357 1.0369663 2.3965085 -1.0307494 2.3136418 -0.5886184 -0.25987613 -3.9717808 1.5775318 1.7298027 3.2800305 0.8527084	N,N-dimethyl-beta-alanine is a beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a dimethylamino group. It is a tertiary amino compound and a beta-amino acid. It derives from a N-methyl-beta-alanine.
44462760	0.03238088 8.748862 -8.249147 -4.051479 2.7454164 -7.261235 -12.871025 6.1549654 -3.8777697 5.0568337 9.077903 -8.65898 0.3561848 16.073692 3.4409857 -7.3286405 7.3547177 0.061092254 -17.998566 7.469231 -11.337826 -4.536477 0.45329612 -9.15927 -5.2737374 -3.766529 0.5660294 7.8574033 -1.9885347 -3.6365914 -0.35771507 4.831722 6.4469724 12.626822 1.3235801 8.443753 8.955551 2.113702 -0.046636775 -4.571721 -1.6912785 3.4014654 1.8002993 -6.591967 -6.6923256 -3.8983448 14.337128 -9.838161 -0.12204745 4.5050797 8.327763 4.4510517 8.093058 6.9017982 -5.1698914 5.054947 -1.6511854 -9.500559 -7.8017135 -4.569949 4.88036 -0.57795715 1.6575077 2.08911 -5.9163475 1.2260139 2.1768286 4.323414 -2.29078 7.278058 -0.4681144 3.5203702 -6.539194 -0.94254285 -4.5599966 -1.2277623 -6.305063 10.169994 16.676414 11.010362 4.68702 -5.615312 2.1222775 2.9982708 -1.914138 -2.562868 0.8500432 -0.10803063 14.632092 -4.877856 -9.693988 -14.79857 -0.33222488 1.3563516 0.45992988 5.3494487 5.333503 -1.3654064 -6.4525914 6.47864 -2.1393845 -8.490133 -6.4857445 -2.9797158 4.024314 2.9108698 -0.59015214 -0.13800716 1.6395581 4.7510867 -11.7893095 -3.7413974 -6.7799606 -8.994254 6.373235 -7.1204844 4.201961 4.5638967 0.79771066 12.338157 8.247779 -7.728064 -10.611277 -3.9441307 11.236295 -7.615283 16.740122 6.1591268 -1.0201801 7.5896 11.060916 -2.1196558 -14.897665 5.1310244 14.828708 3.764559 -1.7050874 -7.3792143 3.5481057 10.00507 -6.523627 -1.9149339 -0.56973344 8.615731 14.083413 -13.224198 -8.61686 6.980215 -13.91391 1.883873 13.041805 -10.016102 -14.840207 5.6926966 -5.128337 -4.271336 7.692394 3.1149175 0.113768026 -13.51137 2.796284 -2.5423446 -11.413266 -1.6835923 4.3066263 -6.5886965 16.43755 4.1992292 -1.916986 -5.4608 0.19492492 -4.8306756 15.305595 -2.7370276 8.569847 -7.637163 8.906476 0.09723445 -4.424232 3.4788468 13.357103 -0.49180883 -3.0913944 -4.646629 9.952721 0.7402845 -9.699462 5.86465 0.96146363 -0.2504002 16.856968 -2.0316813 -1.0769372 -6.0443873 -3.2890046 -6.54637 1.1575699 -6.1578035 -2.1056085 -0.3600626 5.2936583 -13.652439 3.7213485 4.5547614 -3.0874553 8.222701 -3.386944 -4.3986874 14.389482 4.091027 -3.4816992 16.026903 6.1720943 12.047829 11.72889 7.736241 -2.8811474 6.669188 -8.457856 -1.598094 5.2699347 -19.920868 -11.629023 -4.8454046 -11.829728 -2.3462305 11.85522 -6.9181952 8.729647 -5.253984 1.6108544 18.56985 4.286414 -6.236587 -1.5602193 4.8145514 -1.9354057 3.930091 6.6919904 -1.0211864 2.96772 -9.639969 -6.9171205 4.033051 -0.79713213 -0.7088516 12.0359335 2.27741 -7.5549064 1.6507324 3.1026492 10.867193 12.542152 -1.2520744 -11.6573105 0.47865698 6.67006 -8.948235 5.7823324 -11.099146 -3.3555896 -1.926016 -8.758362 9.122593 -10.02118 -3.7699122 -2.154289 3.6310852 2.1221664 8.386692 6.2377634 0.4713683 5.981038 12.825271 19.15885 -10.864986 5.1699066 6.147943 0.93438977 -1.7173789 -11.482565 -8.456429 -7.3765903 12.472977 6.5150704 -4.71681 4.4717402 -3.1218247 5.039458 -3.1379395 7.070356 0.3076178 12.064967 -5.925255 1.8802733 -11.970085 2.3366575 10.432437 -0.20918262 3.3996692	Dabrafenib is an organofluorine compound and antineoplastic agent, used as its mesylate salt in treatment of metastatic melanoma. It has a role as an antineoplastic agent, a B-Raf inhibitor and an anticoronaviral agent. It is a sulfonamide, an organofluorine compound, a member of 1,3-thiazoles and an aminopyrimidine.
70678854	6.805258 6.413492 0.3975266 -5.773975 -6.385987 -5.9759493 -7.4440174 0.57143235 -4.7650476 8.366286 14.4185915 -6.10906 5.6005664 9.209162 5.2214766 -5.131915 10.441049 -1.1128063 -11.171357 3.8327775 -0.41272706 -8.188491 -4.230857 -5.464978 -8.10659 1.0483719 7.3558726 15.614386 -2.5233645 -8.902425 -1.1913031 1.0618074 -1.9568802 4.956153 13.315259 4.733513 3.2365685 0.5060538 0.4337723 1.1036803 0.9525034 0.6578064 4.9468293 -4.0894256 -0.13207158 4.1466975 0.7406243 -2.608833 -0.6260081 -0.8142778 7.984269 -1.0742248 1.2213627 2.230332 0.54494363 3.2307212 -3.4821017 3.6383214 0.65842146 -2.035725 5.885837 -0.6166916 -3.3634553 7.5357165 -3.7165606 1.4886583 2.4474158 3.9793346 2.9879642 -8.198536 5.8453727 0.47624287 -10.773354 -1.9281447 -2.0184748 -2.7637913 -8.307868 7.932108 6.358917 5.8979044 -3.5801747 -1.4786463 -0.76270866 9.179273 0.69330114 -2.1875958 -5.3012323 -6.2088137 7.1383915 -3.8367038 0.77517676 -0.2690355 3.800776 2.8112087 -1.6168883 2.3310916 1.2113355 0.2933642 -4.8120394 -0.62398386 4.8997135 -8.032371 -5.638071 -0.6360066 0.6796869 4.8371353 -3.3057928 -3.105637 2.11146 3.0423586 -4.30373 3.6587534 -7.3140535 -7.69377 2.8098066 -5.761032 -3.37249 5.387007 4.773064 9.870243 6.095944 -0.7822723 7.358014 -0.39347517 6.615431 -11.620858 8.082058 3.9739726 -3.7937536 6.080021 1.0926436 -1.0423208 -10.060765 3.2747293 6.8828654 -0.623855 0.35023686 -1.821838 11.786751 10.542697 -1.5937146 0.45799387 0.36051798 4.297515 4.9883633 -14.259 -7.9611588 5.7760897 -3.7262106 -3.9565983 -4.9150643 -1.0299954 -9.015167 3.8071568 5.9922113 -5.115243 -1.1238942 5.544364 8.575881 -6.002478 -6.573654 6.73648 0.26192918 -3.7251952 1.0031598 2.1347811 3.8145485 8.788316 -5.8034887 -2.1420853 0.19835177 10.712684 -0.7204861 4.1788106 -4.360017 0.32346833 4.647927 5.8707123 -0.9310083 0.39630488 0.7807008 -0.8579891 -8.775593 -1.5008523 -0.3616196 -1.2370418 -9.071788 1.7257942 -1.9648303 -0.15920629 5.4201756 6.679782 5.4124384 -3.6151059 6.268838 5.3355255 8.958552 -4.7684565 5.291988 4.1122127 4.823249 2.036762 1.6176826 3.9557395 -1.723892 -0.41527385 3.6399307 -4.876793 6.3220444 -1.5046465 -0.3614629 4.2870603 3.7022688 -2.6728337 4.7280064 -2.3409374 2.7364552 -4.300599 0.69515157 0.8080436 2.8203526 3.1915665 -5.9422665 1.257595 -3.9041266 2.2587602 -0.5597963 0.9272591 1.2463653 4.6112876 0.7104038 4.541426 2.0744429 -4.509791 0.8465651 -3.5340657 -1.6027145 -5.333297 -4.74017 -9.4482975 -3.829706 0.50376296 -2.0510657 -2.2949727 -2.2861984 4.47341 -2.5695677 3.1738243 -3.5288782 2.5965972 1.5146183 2.8874087 -0.11413789 1.3103299 0.8213042 -1.1590075 5.566424 -0.404499 -1.2739981 -3.3287072 -2.1021123 -3.6238616 -6.8848915 -1.3807243 -5.8029847 4.428259 7.384236 2.2619114 4.443465 -1.711502 -1.9756283 -3.5120394 0.22967151 6.040116 -3.7572303 2.354612 0.2781548 6.3926725 1.9469687 -2.010668 -11.030493 7.6145577 -2.5441377 0.56439286 1.5058116 0.19893551 -3.1337557 1.2298721 6.1183968 7.0677695 2.9898047 1.3794783 4.0149446 1.9637408 -3.9341161 -5.033201 0.01572463 1.8207225 2.7272959 2.9925854	(3R)-11-cis-3-hydroxyretinal is a retinal that is 11-cis-retinal substituted at position 3 on the cyclohexenyl ring by a hydroxy group (the R-enantiomer). It derives from an 11-cis-retinal.
137333891	2.876016 4.5695887 -3.6635764 -6.8896985 -0.42748275 -2.5701551 -6.7150865 6.0674734 -4.462139 5.9310246 7.2606096 -5.852807 1.6057593 8.493997 3.6537611 -4.568333 8.627766 -0.1562224 -10.791833 5.7496696 -6.8666754 -2.1153023 -6.676969 -9.570522 -5.2958217 0.0037194062 2.507873 11.831131 -4.8673344 -7.9338593 2.3704774 4.7009974 1.4611338 11.2928915 6.2783937 4.37158 2.9055786 6.344729 1.0876061 0.23111808 -4.3450828 0.43595484 3.1511948 -1.2895547 -3.8940861 0.47725987 9.702538 -7.815303 -0.59502786 3.0221543 7.131355 -2.491342 5.406906 3.1541357 2.0282788 3.825503 2.6401606 -1.8711255 -4.248769 -4.3701334 0.85374445 -4.763968 3.1354487 9.905935 -5.75412 1.6098051 0.17034861 -0.6579069 -0.53848624 2.4156368 -1.2096151 3.808611 -8.463371 0.5829419 -3.036226 0.008890241 -6.658208 4.766315 9.01259 6.526895 -5.721587 -2.49005 1.1179005 7.3846846 4.7678022 -2.3997648 4.171497 1.1582592 10.937741 -5.7047396 -5.8213615 -2.5668182 -1.5657698 4.4899216 -2.9362998 2.885039 -0.069157764 -0.23523474 0.12901437 2.528263 1.0852445 -6.203401 -3.0116308 -1.1969728 0.9272522 1.3715601 -3.8771064 -3.390058 -1.6334515 9.283078 -7.7280726 -2.1522017 -7.330592 -3.9803243 3.26595 -4.8735905 0.30261785 4.91033 3.799442 9.015875 3.6650276 -1.9617344 -3.4712982 -0.3781163 6.94297 -11.994988 15.067638 6.3244934 -0.16569158 8.628195 8.10495 -1.1363311 -14.521301 9.423936 10.574657 2.0500891 0.81258845 -0.4456965 9.32427 8.582232 -5.898254 -2.5807772 2.0917222 7.0680428 7.819731 -10.550247 -4.3774943 9.406439 -11.317566 1.6445293 4.214282 -3.3685005 -7.782613 3.928501 -2.9741988 -5.245765 1.4889201 3.4332294 6.9603143 -8.624307 -5.979738 0.27337652 -13.255755 -3.885223 -0.87484574 -8.369603 13.742194 9.532984 -1.8105868 -1.3878458 -0.7660676 -0.73396134 7.8826632 0.1382283 3.41469 -4.929027 6.0488834 6.4110947 -7.713913 2.106473 7.512303 -1.7315555 -2.7394583 0.69736755 5.861355 -1.5983421 -4.699206 4.6612473 -3.5244951 1.4219764 12.934517 0.19740066 3.4659808 -4.061423 -0.9813333 -1.1467775 -1.9326278 -3.7077951 2.2043514 0.9364684 4.448148 -5.988422 2.0666747 3.0605657 -2.9594083 4.405095 2.230493 -0.6341232 3.6144717 5.8044124 2.5117507 5.7407236 4.2255464 5.982613 7.8418036 6.867014 -1.5988203 3.5674427 -2.714644 3.2302399 4.895445 -7.0322495 -7.126274 -3.7313497 -7.6559153 -2.793419 5.6294465 -4.25238 -0.3815559 -2.742916 -0.51427084 5.4342747 -0.5417666 -5.0931907 2.5536094 7.387862 -1.6215473 1.2553627 3.0555239 -1.78589 3.3991494 -3.6775177 -4.1472864 -2.2068388 -2.7795038 0.13583098 6.4601316 2.6808114 -5.661785 1.107287 7.869928 6.0595484 8.65082 0.27226898 -6.8474083 2.647563 7.055865 -7.7095823 1.7140203 -7.5210156 -1.0797375 -1.9086486 -7.3420367 2.0353904 -4.655222 0.0054188073 0.5344311 2.2409306 6.825522 5.619791 -1.4337198 -0.7578676 5.2848835 9.438751 12.697052 -10.082495 -2.910258 1.2210747 -3.880813 -4.2730923 -11.247728 -3.4834375 -5.9562488 4.096898 3.1834912 -4.384191 1.5692103 -2.6761537 5.4067698 -0.49105018 8.051039 -0.99158335 9.7534275 -3.1354773 0.6458535 -12.294512 1.9162585 6.813222 2.3846977 1.6340544	N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-1-(N,N-dimethylglycyl)piperidine-4-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1-(N,N-dimethylglycyl)piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is a CDKL5 and CDK16 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-thiazoles, a N-acylpiperidine, an organic sulfide, a tertiary amino compound, a secondary carboxamide and a member of 1,3-oxazoles.
6947028	-2.8447475 2.9601653 -0.2703224 -1.246788 -0.4800054 -6.3426714 -8.22655 -2.7551913 -1.7446264 1.8610303 9.752987 -8.95729 1.9779282 15.345719 7.798799 1.9718903 5.7287774 1.6754713 -9.249422 7.735574 -2.3501773 -1.3683807 0.011785239 -8.137453 -0.45771688 0.39399755 -2.747252 12.829815 -2.7478695 -0.6070101 3.8284998 -2.3316467 4.2691813 4.6751657 1.1826017 2.180069 0.32075098 3.3647978 0.4021827 -3.6067595 -2.1416423 1.9073427 0.46666706 -7.4235635 5.353211 -9.400064 7.815237 -7.3846707 3.430272 5.5674767 6.1797576 -4.458443 4.481777 3.3620386 -0.14271297 2.54434 -4.783749 -1.5345268 -4.0407505 -1.1797035 -5.589653 -2.2789023 -6.2899427 7.4448757 2.6411757 -4.8399796 -0.31030044 -0.9632205 0.79323894 3.5673115 0.9689666 0.19768336 -0.79326236 1.3265712 -0.5398912 -3.5055258 -8.706816 12.414894 8.971084 8.071708 0.6179791 -3.6261172 -0.9717341 1.5612471 1.4474972 -3.7807813 -2.202239 -6.721494 14.750194 -3.8521283 -1.4598211 -4.9800887 0.24514288 -0.41551638 2.6940124 3.1746058 1.1418649 1.636714 -2.1406808 -0.876014 0.9409214 -9.424265 -8.550941 -3.1628103 4.015931 4.8860326 -0.52533984 -9.941678 2.3605099 3.7816067 -4.290131 -2.8751304 -4.593362 -1.0691898 9.313925 -4.3208895 1.6695366 0.38398197 2.8691072 4.4784117 4.6487913 1.4494715 -3.4918256 0.12992013 10.359328 -12.207453 8.198864 4.9478483 -4.031227 4.0524697 2.7924595 1.0064675 -9.970283 1.3830802 9.310212 6.676058 0.20379741 -0.8367602 3.9649103 7.6048203 -7.2565317 -0.3812318 -1.8501767 2.256563 7.4875956 -8.103483 -2.0688257 -0.04193726 -5.953572 4.8119345 5.1769533 -3.1091776 -13.772145 2.4772384 -2.0940828 4.072858 5.9496107 -0.20728394 3.0818944 -6.959924 -5.7869306 0.9253432 -4.0804 -2.783924 7.791192 -3.504227 8.5371 6.634202 -2.751478 -3.0365436 1.2501415 2.7698953 4.9542975 -1.2133669 2.2680724 -2.6331995 2.071073 5.2212796 -7.4409566 1.1626108 4.078446 1.0323393 -6.8325996 -4.830587 6.209985 -4.0700865 -6.3198156 3.9957597 -0.2518182 3.5490148 3.1344714 -2.0301 2.6704643 -0.8222512 -5.0468545 -0.34560037 3.1126294 -3.628675 1.809083 0.23217607 5.267891 -5.6413317 4.9314704 2.9441154 1.2287171 0.64924634 -2.860276 0.41002777 2.386027 4.964796 -3.942853 4.4547043 1.1077348 -2.7751234 4.765404 1.1526018 -1.2169931 3.5195153 -0.50339556 -2.02772 7.644351 -9.504862 -5.7587395 -0.7123795 -6.5801353 -4.020453 7.464787 -2.9140468 0.6320271 -4.034662 4.12095 9.267901 2.0326383 -3.7736492 -0.7818085 2.5403316 -2.4578125 2.0215526 -1.4923456 -0.8070066 0.28284445 -5.707286 -2.7649672 0.07692498 -1.5633459 -2.167451 3.9775162 0.5982427 -3.2154016 1.0514816 -0.62401026 6.7368536 6.8974495 -0.070471205 -3.715254 -0.7173778 1.7938995 -7.593586 1.7733126 -4.884023 -3.4139104 -4.087721 -6.2019787 2.3303795 -8.7508 -1.1575446 -3.4237034 0.9430049 1.7276392 5.8809323 2.2460315 -6.811558 -0.21699174 11.347921 10.941769 -6.970078 3.7384558 5.9239545 0.84693444 -2.5592918 -12.95837 -8.10564 -11.035346 6.8505964 8.032353 -5.7356386 5.546956 -0.9711121 7.278433 -0.2472386 0.7765471 1.7109929 10.328157 -2.7450123 2.8307164 -4.842998 0.09473562 -3.9271808 1.7265314 6.674754	(S)-laudanine(1+) is the (S)-enantiomer of laudanine(1+). It is a conjugate acid of a (S)-laudanine. It is an enantiomer of a (R)-laudanine(1+).
122376003	-8.9883375 7.6466923 2.4126763 -4.698498 -0.6609079 -22.466364 -9.935096 -0.64559317 3.871833 2.3162587 14.670974 -18.447811 -3.772876 25.204205 13.547199 -0.44695327 8.504904 -3.6597228 -32.155994 16.950794 -8.535116 -13.504399 -1.2843953 -12.152783 -4.3244643 0.7089233 -2.556735 17.030453 -2.9356952 -6.064499 4.3047724 -4.9264207 8.083668 11.575161 9.368869 7.248677 -2.9999967 8.593098 2.669833 -3.8869207 -7.098224 5.089318 -5.436713 -11.483194 4.487261 -7.9726267 12.520755 -5.1160903 4.458458 21.325245 13.944751 -3.8331687 8.624989 5.4138937 5.3009048 3.2257113 -9.233483 -0.3491449 -8.150276 -4.6480474 -6.442688 -8.824774 -3.4683428 8.933718 -1.5632503 -5.310559 5.141273 3.6452208 -0.8394691 2.6924517 5.2288985 2.640668 -4.471724 5.088998 -5.571598 -7.4486704 -19.765005 24.520998 10.977646 13.809552 -4.137061 -10.702808 -2.4902368 1.1114613 5.591711 -3.6997802 1.965662 -2.86493 23.641302 -6.7232785 -4.6386867 -12.168712 0.62623614 0.7102971 5.407525 1.7910485 6.630527 3.3449097 -5.575914 -1.016013 5.2745366 -11.588011 -16.990747 -5.68513 9.157204 5.7717757 -0.8962324 -7.367104 4.863412 2.301741 -10.459888 -2.5055227 -4.508975 -1.9413363 18.71107 -9.558945 -1.5449276 0.8685559 8.021364 11.7303705 12.966251 2.1695104 -13.42434 -4.9380817 14.801832 -21.935194 16.67238 14.250314 -15.716841 5.377532 4.20898 4.2215095 -18.434523 8.319019 26.048416 10.574877 -0.8119208 -6.2065754 13.763334 16.270397 -12.1541395 -3.2132564 -1.692474 8.56437 28.284246 -15.943449 -5.3924727 7.9315658 -14.246628 3.7212222 17.344355 -2.5407717 -27.1392 7.358646 -5.154124 10.176396 17.999325 6.0625134 10.895934 -14.970503 -14.654743 0.43704855 -7.0640798 -6.019179 18.893686 -6.8423276 29.628788 12.466318 -7.9380045 -4.706583 5.603296 9.232599 12.68153 -5.4917645 2.5741706 -2.0180342 15.154194 9.410763 -10.047888 1.1592782 1.5851375 -1.7257564 -16.731247 -4.3300505 8.3653345 -5.031907 -7.217762 2.683649 3.0791094 3.7903597 8.9864645 0.40640283 2.6497405 2.1121917 -8.939358 2.5785756 5.873403 -3.464063 -0.64914674 -2.6350691 4.7375054 -9.03414 7.6811004 10.779698 3.0140438 -1.6169863 -5.6694655 -2.5376108 6.1943173 7.941798 -2.3661952 6.849534 -4.4765935 -1.9360772 2.7324615 6.4687467 -3.8416708 11.059045 2.939724 -8.113251 4.1528916 -14.2354145 -8.869239 2.3067226 -13.182295 -7.337992 7.6537504 -2.7471375 3.0140343 -4.8062162 7.0824413 17.879587 3.706688 -4.4686513 -5.417575 -0.21917403 2.0580516 3.193541 -8.462256 -5.5191903 -0.9626898 -9.910462 -6.4575768 -3.0400379 8.717853 -0.6865801 4.992447 -5.2135143 -6.6466312 2.0023575 1.3577868 11.377467 6.4302306 3.0895448 -2.7435288 1.4312985 2.9165344 -15.293743 -1.0802718 -6.4987373 -4.9728193 -11.145444 -5.1362314 7.898634 -8.806164 -1.9888803 0.11527935 3.104829 4.9501605 6.28507 6.0936723 -6.6926394 -1.2311945 14.7124 24.91913 4.5540175 7.3204126 4.168579 8.281018 0.7887158 -14.375181 -12.1385565 -10.876938 11.887418 16.980211 -9.791153 3.4014297 -1.8271501 16.626762 2.914322 3.3211882 -0.9816916 20.651834 -7.9471917 6.4712224 -13.344188 -1.4533789 -5.611747 7.3648043 10.31056	Tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether 7''-O-beta-D-glucopyranoside is a dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 7'' has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin and a (-)-(7R,8S)-guaiacylglycerol.
118797919	6.145107 19.436493 5.753848 -13.1174555 1.4104319 -21.919619 -7.1425805 7.698494 -7.856924 11.656319 18.1697 -16.86823 0.99412775 2.0125256 1.2452456 -7.137677 6.5577297 10.066267 -32.885376 7.3306255 -10.416004 -11.403672 -2.5561917 -23.97583 -13.56978 14.846486 2.6532376 22.586254 -10.161159 -13.684331 2.0966601 -10.630363 -4.000089 14.619953 29.412306 12.296231 -7.3262196 29.034748 -1.3089929 12.6549835 -8.102007 -16.71881 -5.7571955 -7.131584 -22.776667 2.2887986 -3.1680603 9.301121 -4.817859 20.82677 21.951605 8.785795 17.620953 11.420733 17.416168 -14.241879 -1.8150061 3.16547 -3.1182318 -8.937823 0.49371833 -25.303274 2.1347713 29.374939 6.3073277 2.3104174 2.939623 0.2501971 9.72722 -13.777648 3.4654636 -0.642487 -15.119413 12.162947 -2.7032075 1.7051196 -13.109899 20.700275 5.586157 5.920473 -14.556983 -5.7134295 0.054321125 18.287203 5.8292837 -0.7268791 9.687842 5.7955184 27.861536 -17.75839 5.190308 8.39449 14.745487 -2.913205 -2.654846 -3.6584053 9.371559 0.77278894 10.811331 10.705884 16.167078 7.718805 -17.459349 -2.1491234 -14.394669 11.113607 2.7736979 2.8224616 9.416845 20.330591 -13.615728 9.35614 -17.499268 -6.2746606 7.840246 -1.6557527 -11.466956 13.164542 18.553402 20.767723 30.766161 4.967026 -13.472789 -1.9431652 15.773482 -42.766285 25.417925 29.93621 -7.8573327 23.155436 22.375832 -12.3415365 -14.222834 14.652973 28.201328 -4.7857957 13.056163 2.346532 32.718597 10.766735 -13.656082 1.2474722 3.8637257 10.102823 32.021763 -34.038956 -12.521011 30.2022 -23.529919 2.180672 10.3951645 0.8633584 -22.819262 6.234828 -9.552363 9.838762 18.013773 26.042795 39.93191 -7.716714 -29.548637 8.836119 -14.3026495 -13.0698395 19.670918 0.48992205 24.123549 23.258438 -15.081378 13.248156 11.59735 22.934515 1.2452807 3.7954404 -3.9980388 1.2170691 32.74251 13.250312 -21.1296 -18.447773 -3.3939412 4.7705417 -14.076076 1.5478187 15.843919 5.172769 -2.0905035 -4.039033 11.085932 14.995287 7.5324883 28.94079 0.5356345 -0.5231602 1.7720748 9.609252 8.715042 13.139872 9.589353 5.006904 -9.932552 -0.59104174 10.056876 10.359783 9.339305 -12.063723 1.1549082 -2.8544774 4.1461415 5.157066 -7.5648437 0.56821156 9.40235 -19.186203 0.16670646 0.012690306 -8.590215 -6.4974394 21.649796 -10.597977 -9.629263 12.836883 -12.614012 13.696054 -37.535007 1.3361465 -17.899574 0.065810196 -9.630542 13.667282 7.508652 6.689292 -7.82061 -10.237835 2.0872438 2.1547828 30.596443 -2.9148335 -17.85974 -6.3340454 -5.3565764 -5.3286266 4.963822 -6.2985735 8.775661 8.481902 0.3819449 -5.96114 -7.694584 18.519861 16.151178 0.9895265 -5.716226 5.5913644 10.214029 -2.6736808 14.246201 -19.849558 -18.656055 -6.53561 2.7686112 -12.937782 -2.1112835 -9.467191 12.358008 -0.9709853 9.291953 -10.086483 19.843643 -7.728806 -11.297756 -4.772225 2.938693 3.0147676 7.5940704 34.056652 -7.773198 -11.062929 19.658684 -6.0867763 -8.738343 0.61611456 -8.217315 -1.824206 21.176235 8.082108 2.2109568 -11.053749 17.030102 13.511124 15.02245 0.41399395 20.39046 -2.5242136 10.696395 -16.327595 7.152398 -1.6073037 10.078549 10.040489	1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-icosanoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and arachidoyl (icosanoyl) respectively. It has a role as a human metabolite. It derives from an all-cis-8,11,14,17-icosatetraenoic acid and an icosanoic acid.
146170792	-0.37396187 8.406451 -2.9788477 -2.9938817 -1.8284191 -2.9480934 -6.93105 5.1410103 -0.53121364 1.2752769 5.4393177 -10.28967 0.10805824 12.50819 -0.039980613 -3.543786 0.76053196 0.6724676 -12.354352 3.5960243 -6.3229833 -3.8440683 -2.7565567 -5.3680687 -4.0792713 0.82293403 0.25726834 5.7686424 -3.6262496 -7.062482 1.1753713 -1.8150051 0.7011525 7.144683 5.4271326 5.806356 0.49683002 3.26531 -2.4875696 -0.16058135 -0.44836307 -0.8256276 -0.8923138 -3.842708 -5.709528 1.0607982 3.9560828 0.8531111 1.3886216 2.9430695 5.9026756 -0.06109453 2.012954 5.655858 -0.28840527 -2.7176154 2.616205 -3.9778583 -4.355617 -2.3894377 -2.0481398 -3.5465684 2.6820207 4.6159544 -2.334701 -0.30372792 1.2345918 3.1336427 -2.3504176 1.8806067 1.7540381 1.3103495 -4.6476727 -2.166328 -3.468842 0.9299977 -2.8578665 6.1491256 5.8859143 5.64764 -2.3026137 -4.442463 4.1053524 4.7564616 -0.87559867 -1.2503366 4.4458227 2.051408 8.069473 -5.0054812 -3.5532393 -3.1339693 1.6564693 -0.8205258 0.06952911 6.099854 0.08432625 1.4742782 -2.2237759 2.67006 -1.0368134 -2.6749487 -6.6413426 -2.6328986 2.9639812 -1.8763016 0.90998197 3.2993386 -1.8915218 3.8447776 -3.3737605 -3.9925213 -5.866454 -4.756705 6.2692647 -2.1436715 0.6459877 2.8494177 4.489667 7.160594 4.1763854 0.42277098 -9.821371 -0.7913152 4.5309463 -3.939172 9.504165 5.3159823 0.35429847 3.9778233 7.49167 0.7565239 -8.842828 2.6046374 10.990854 -0.39449245 1.5954306 0.32343662 8.809206 6.614023 -2.1721597 -2.9693353 -1.6844313 6.1460075 7.5900593 -5.1566896 -2.7243233 5.1555195 -5.214867 -0.17254707 3.8187976 -0.058470298 -14.261187 1.4608915 -0.7976948 -2.7866855 6.0985126 3.943114 3.702991 -5.9568834 -2.1062691 0.8917364 -8.483952 -4.107861 4.1122293 -5.391206 8.951835 2.965978 -0.47753018 1.2907754 -0.7301239 0.95014405 4.916489 -3.6002026 -0.49385136 -1.3902177 5.971566 4.2194524 -1.4065641 -2.0724685 1.3841712 -1.6456085 -3.0051568 0.6319112 4.9715686 -2.8354437 -2.0964568 4.681396 2.0660028 0.22728723 6.896773 4.1555886 -1.7604562 -3.0817719 -0.7731711 0.26755673 -1.4978566 -1.9044235 -1.0985488 -1.3457693 2.6565478 -3.5097609 1.4649086 2.9285367 1.3691893 3.7833476 0.3191716 -3.5949812 6.09276 1.8012491 4.373865 4.534133 4.581378 6.448237 3.3309522 3.422815 -0.24068332 3.940276 -1.2788069 -2.0646536 -0.72561926 -9.527388 -4.220625 -0.5990011 -9.3416195 -1.5442725 2.6867337 -4.713195 -0.79947126 -2.4983206 -1.7318088 4.280101 0.15203658 -2.5423763 2.0851197 -1.6126297 2.708093 1.0163395 2.1907744 -1.0505955 0.5824011 -7.154423 -3.5237403 -2.2233129 4.7533264 0.2902715 4.0317607 0.47471324 -2.3390062 1.5327811 6.530031 2.319619 4.0791235 2.91321 -3.3582516 -1.067383 3.057153 -3.877307 -1.8626887 -3.3931212 2.1150634 -3.5607781 -5.8136044 3.6425376 -2.5556393 2.8697112 0.14816578 -0.65629584 3.0276897 0.7623228 3.4886708 -0.65172327 -1.9538285 2.2671783 8.409442 0.4440325 2.4351661 -0.66829014 1.5234249 -1.826566 -3.747429 -1.9303384 -0.8150512 3.8321896 7.017712 -1.1494576 -1.2984747 0.28713357 4.3910832 -0.013846591 1.6447697 1.0014385 7.936679 -6.900243 -0.049835943 -5.863096 -0.67185295 2.4556828 -0.5374764 2.8054981	8-(1,2-dideoxy-1-D-ribityl)-7-methyllumazine is a pteridine that is lumazine substituted with a 1,2-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.
3857574	-1.1943911 2.832825 -0.52319837 -0.323908 0.7093165 -2.5829794 -2.3777938 1.3342471 -3.4361415 2.073162 2.5108464 -1.9276611 0.77393156 2.1889741 1.6922837 -1.9111111 0.111720875 -0.15865056 -3.7292984 2.0719821 -3.4765842 0.6707587 -0.46039793 -2.7013326 -0.35582498 0.51607406 -1.5272225 1.5878079 -1.0302879 -2.4406428 -2.6442125 -0.67441624 1.2173905 1.5503969 -0.071180426 1.1943756 0.6676373 1.2255499 0.9605148 0.7834102 -1.6558361 -0.22701985 0.5392134 -0.30240533 -2.5443583 -1.0305209 3.1981304 -1.7584543 -2.0970984 -0.04487233 3.419683 0.27618295 1.842652 1.2651861 -0.62957203 -0.28508714 -0.92774373 -2.3519855 -3.057346 -0.079620644 0.04510306 0.468476 0.33886075 0.29735965 -0.6399009 2.2971132 -1.3058753 -0.02028472 -1.0826092 0.58630913 -0.13522893 2.2477787 -1.5537136 0.22704437 -1.1612171 -0.9035597 -1.4303967 1.1717341 1.6364317 2.3047678 1.4110885 -1.3316522 0.5587288 0.67878205 -1.5064365 -0.9272761 1.2819283 -0.58956355 2.1090567 0.68193173 -0.7280595 -2.9168706 -0.7210475 0.78760004 -0.70982534 0.105094634 0.72465277 -0.91724306 -2.7136917 0.34008002 -0.80721414 -0.46173793 -1.0007157 -0.396163 0.6461314 0.21788357 1.2053583 -1.7404712 1.615463 0.7965648 -1.4132105 -1.382302 -1.8129363 -1.2939715 1.0286908 -0.46257085 1.8341808 -0.798622 0.52701616 1.6194541 0.81279385 -0.976121 -2.9408755 -1.3686377 2.896791 -2.6146815 1.6183629 1.5785152 1.0947871 0.042025276 2.568891 -1.1057955 -1.7392027 0.4215249 1.2754884 1.1196983 -0.43803605 -3.2745094 -0.63420427 0.616717 -1.0043164 0.9657138 1.5466381 2.8442461 5.2758985 -1.0664095 -0.43201298 0.8678593 -2.121254 0.38930017 3.9729686 -3.3983502 -4.3634877 0.40234268 -1.0799469 0.12281096 0.20792021 -0.77110237 0.3044163 -2.6845236 0.4079368 0.32472783 -1.9812827 -0.2904568 2.4730918 -1.3667349 3.9466577 1.6097484 -0.8726861 -1.2774197 -0.6314702 -1.3686495 2.5369372 -0.35087192 3.249672 -2.5080523 2.6789012 -0.7405549 -1.9983909 -0.94539464 3.4814093 1.1873238 -1.6754375 -1.5868677 1.7602162 0.89927053 -4.421552 0.8569031 0.39252716 0.25999606 4.5591764 0.17250066 -0.28808692 -1.8517344 -3.3534343 -0.8793969 1.2702514 0.52369297 0.08056128 -0.9902982 -0.5833405 -4.2267103 1.5172414 1.5114353 0.2584362 -0.066255465 -0.10825239 -1.3950237 3.1347184 1.9002886 -1.2026181 4.406202 0.918247 1.2720531 2.942431 0.3914345 -1.8809652 1.8030313 0.2911197 -1.4169819 1.2456629 -3.8560762 -2.0784845 -1.3260791 -4.1781187 -0.47716546 3.0471401 -1.8954899 -0.078197 -0.7967692 0.14434786 5.1268415 1.296642 -0.84384805 -0.23578209 0.018499583 -1.3727924 -0.15087458 1.3113986 -0.34043506 0.5228543 -2.6114733 -1.2455575 -0.41460794 -1.4507427 -1.1034467 2.0800257 -0.63652635 -2.6137695 1.7210573 0.0789844 3.1910863 2.1775837 0.33873403 -1.9250586 0.75846976 2.100568 -2.6002605 0.07090598 -2.7419684 -0.659348 -0.6571274 -2.7369564 0.8717171 -1.8301667 -1.3044057 -0.5449723 0.9203613 1.0886376 2.6464663 0.23114926 -0.049757525 2.0532672 3.7858014 3.99741 -2.16389 2.1996195 2.5952165 0.48901224 -1.4472833 -2.8804233 -4.119063 -3.616151 2.6580951 2.6211464 -0.7898338 2.405628 -0.29718143 1.6858193 -0.044107534 2.5339477 0.7143105 1.6258004 -1.3430939 1.3760612 -0.6976208 0.38038927 1.4373041 0.41035247 0.8066407	Benzenesulfinate is an organosulfinate that is the conjugate base of benzenesulfinic acid obtained by deprotonation of the sulfinic acid group. It is a conjugate base of a benzenesulfinic acid.
70679067	2.2252512 10.876404 4.3227725 -12.414792 1.5755365 -18.316036 -3.8034062 6.8955975 -3.5570962 6.0634575 8.519936 -15.666264 -2.8772225 0.2519966 -0.056299224 -6.0804935 -0.6478373 2.3526404 -25.339243 5.11224 -12.744506 -12.873551 -5.5149674 -20.750906 -10.124488 11.439995 3.9994533 15.190277 -7.9132266 -10.324409 3.7288587 -8.055865 -1.7772522 13.009171 19.210627 10.104872 -8.656036 20.95635 -4.657956 10.861084 -7.2723036 -12.2426195 -2.648263 -2.4196475 -16.409763 -0.30691892 -3.2795541 8.004806 -1.5957847 19.730864 13.481721 5.3228364 12.089566 7.504812 13.639688 -8.989171 2.4761436 4.1423903 -0.36450794 -6.959671 -2.052886 -20.157637 5.3637357 20.242855 4.4751115 1.2658437 3.539301 0.30340213 2.3211434 -7.545072 0.5305331 2.4169097 -11.888475 8.958997 -4.212255 -0.9007219 -10.163555 13.003858 1.8812087 5.5562806 -14.60554 -4.5078983 -0.82096785 12.176168 5.9804015 -3.9029443 9.254337 5.653679 22.336409 -9.714541 2.474876 5.8572617 6.7418995 -1.7341758 0.8107991 -0.757805 3.5169964 2.9865155 4.233785 10.273742 12.127983 6.4185886 -12.781684 -2.9434633 -5.5410495 7.383542 -1.3870876 6.170815 5.042805 14.167901 -11.543162 5.9089274 -10.87098 -3.736239 8.331964 -6.3948803 -6.341725 9.548592 13.423183 18.193228 20.83388 7.94754 -14.550055 -0.56669277 8.407926 -29.947792 18.025505 21.497183 -6.0492773 11.281596 18.17178 -6.93615 -11.596007 12.000902 19.17468 -3.8552895 6.6875796 1.8229951 26.494217 3.4640684 -13.320644 0.8127117 3.7008097 10.151547 25.38965 -26.367947 -10.319012 20.701794 -17.907183 1.5774766 7.6492634 -0.21364929 -15.065905 8.029704 -6.394091 5.956691 14.350711 18.936636 27.998112 -3.639026 -20.762299 4.8485827 -9.907325 -12.868241 13.260986 1.1549189 21.863653 14.183967 -9.71689 9.30282 6.1776524 20.339243 0.74769294 -1.0661466 -5.9451194 -1.9665587 26.008991 15.287571 -21.01815 -22.9712 -2.0883403 3.0018098 -12.403636 3.4206183 11.938906 5.642198 -1.3230828 -2.8252096 10.133133 14.2793 7.69252 21.11436 -3.1994383 -1.1542602 0.81181526 5.6317563 2.947068 10.2602415 8.427431 2.2212212 -6.807412 -0.9022375 7.302465 10.364837 5.4803853 -11.1626005 0.0023428425 0.06833173 2.611742 3.7742887 -2.242101 -3.181359 2.4812548 -14.1087675 -3.287727 4.0520673 -10.184897 -1.5923679 14.22709 -8.796678 -5.884147 7.528672 -6.2200418 10.21706 -27.313536 -0.87867826 -12.64935 2.399378 -8.492961 14.8347435 1.1019565 4.29431 -6.801949 -5.767578 2.8841472 -1.9079859 19.451029 0.086580604 -12.9838915 -2.8839684 -3.931658 -4.6212707 5.2733426 -5.4262023 11.551453 7.350585 0.78077114 -7.4403005 -7.699942 10.647209 10.672806 1.6657878 -3.5553498 8.442764 4.8085375 -2.0582645 9.7964 -15.247153 -12.005843 -1.9400737 0.7004302 -10.224212 -0.99347913 -5.696491 8.77019 -0.47461444 7.24934 -4.9853115 15.563404 -6.696849 -5.77981 -6.130575 -1.1766766 3.2365797 10.8087635 22.2229 -4.462602 -6.1782 13.014894 -3.1586666 -7.943483 -0.8376522 -3.83017 0.18648636 19.590193 2.9239202 -2.8037226 -2.132245 15.344961 10.343499 13.760657 1.9357378 17.79446 -4.818379 4.8387465 -17.105553 4.6957326 -1.5693709 9.292726 7.8756356	N-2-hydroxyhexadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
45479342	8.023778 23.248137 5.240202 -13.802908 9.109305 -30.036531 -3.7327049 21.487112 -0.19421852 15.407371 19.1291 -23.838398 -0.019346029 4.1653314 3.0521724 -11.58595 4.3008213 5.169872 -41.16343 13.838594 -25.830984 -21.101313 -18.317635 -30.768486 -18.262428 15.718722 4.5147066 24.8085 -13.285963 -18.74125 0.9637418 -4.3544126 3.2852347 22.112652 24.859636 14.132991 -3.0000389 33.705975 -2.2591367 12.319114 -15.523019 -8.801171 -5.678437 -9.041697 -29.186712 -0.43984133 3.5882494 4.286533 -3.2195156 17.094421 26.76741 4.0786324 16.323067 16.878149 23.447092 -12.852656 4.5919294 -1.9594857 -6.325038 -15.627648 1.2653422 -23.659254 12.664438 29.944569 1.3142695 0.5565722 4.4026737 0.7349397 8.067213 2.259237 0.033254236 4.6754904 -24.764624 15.9024315 -2.948619 2.555833 -17.832994 14.510427 6.082655 8.008891 -16.438524 -11.266373 -0.27772513 17.068638 4.452527 -4.1617208 15.42107 10.288916 28.38954 -15.507938 -1.1177182 5.311246 12.453423 3.140037 -5.180163 -1.3339169 15.118345 -3.6954114 10.7493515 11.950078 15.774308 14.768827 -17.019855 -2.685367 -10.2370405 2.9938128 2.4193957 2.9995868 10.1967535 31.4456 -22.06014 2.3991423 -19.438164 -3.9292197 14.96109 -5.1640377 -3.4766064 6.597636 19.701284 23.77315 28.253569 4.2659383 -34.167824 -1.7750429 14.308182 -34.828903 35.475952 26.026373 -2.3396854 24.818716 25.283014 -6.397647 -21.850647 23.657095 33.495136 -2.5489016 13.0817375 3.8275416 41.272522 13.314428 -9.599594 -3.6682165 5.348597 21.611935 39.252403 -37.751026 -13.307077 37.13501 -30.813852 5.980366 19.670038 -0.7052587 -29.304937 7.3347354 -13.268097 10.168896 27.135418 31.002611 37.864185 -11.192724 -23.321253 3.1478264 -28.443903 -17.61333 15.012679 -9.987309 37.105434 21.856936 -20.065405 5.0733285 10.065562 20.2771 10.646621 -5.1834507 -1.421979 -7.883165 39.314274 15.2085285 -17.129711 -19.318602 3.5435178 -1.8373086 -12.166966 0.38801658 23.255054 7.7214847 -4.1563315 -3.868682 9.646162 8.433476 18.750286 24.570715 0.25359088 -6.3604774 -6.20663 9.1030855 3.3355536 4.234253 3.1329129 -1.1742773 -16.866352 -11.235909 15.763404 19.686506 3.9302406 -6.595107 4.2861786 -2.6301193 12.268769 14.218922 0.3208566 3.188013 6.25329 -5.862426 2.5121417 10.808079 -15.416537 6.7739515 22.33361 -5.6786976 -8.047966 -2.7467608 -13.908263 13.327852 -36.771225 -8.054186 -11.86016 2.6936972 -6.3603854 7.64635 -0.94222635 14.980874 -14.508357 -9.110241 -0.4918613 2.9190633 28.920826 -2.8047729 -7.7408395 -2.837921 4.444757 -3.7329357 2.0394354 -7.334745 14.874438 0.8443331 4.6158047 -12.674392 -8.973623 6.020638 20.666172 6.437906 2.9702823 3.9385135 -2.272425 5.169609 9.969278 -28.986322 -12.3931465 -6.231805 -2.3791409 -15.3084755 -4.5514703 -7.196332 11.961034 -4.533622 9.929162 -5.657647 17.053288 -10.263537 -6.140311 1.2569218 13.928438 0.8351862 22.75171 16.697655 -8.872909 -18.678978 7.393052 -3.5167427 -4.3496585 -9.2622595 -10.516191 -2.4332666 21.409513 -6.1800456 2.1284323 -6.2056065 15.372387 0.61953795 23.776161 -2.7359245 20.682484 -6.3747935 4.9387336 -25.371628 4.244203 6.5916085 12.533705 12.913031	2-carboxyhexacosanoyl-CoA is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxyhexacosanoic acid. It is a conjugate acid of a 2-carboxyhexacosanoyl-CoA(5-).
9929833	-3.2480795 3.352144 -5.003316 -0.764404 -2.9129426 -4.6568365 -5.3323827 0.8841902 -1.7409728 2.5265121 4.2931395 -9.20015 1.6956257 12.105 2.1956306 -1.2278403 5.4326057 1.913898 -10.557571 2.2276764 -3.7488723 -2.8601234 -4.371265 -8.422905 -3.0115955 -0.8534228 1.0190583 12.421941 -4.7370315 -2.8800428 -0.9673023 -1.2971154 4.334846 4.253783 4.701275 3.1877685 -0.36358112 0.51130426 -1.1753012 -2.0123703 2.486464 1.1520888 -0.28522152 -5.3583837 -2.178649 -3.7022972 5.3962274 -1.235295 2.567341 4.027966 5.3853025 -3.5653253 3.6432521 5.5747433 -1.1324438 -0.76936513 -3.400833 -3.7678397 -4.678092 -2.7576504 -0.39390582 0.50069183 -2.5186558 6.882839 -2.9595613 0.091598004 1.8847406 2.6003313 2.811972 1.5336299 1.2794117 2.677126 -4.4150496 -2.3401167 0.075870395 -3.246514 -6.755355 10.767151 8.32339 6.624439 -0.8359039 -6.170708 0.6732452 5.371047 0.5772304 -1.0645701 2.8731456 -3.426068 10.281188 -5.4454246 -2.0932562 -3.481463 2.4590034 1.2944974 -1.9961916 5.4680815 0.83966213 -0.21836133 -3.1415486 -0.9015093 -1.8021092 -6.4338274 -10.716721 -2.6442592 6.9772797 2.671121 1.7832726 -6.126631 -0.613991 6.7913623 -3.143315 -4.1908503 -7.6648965 -2.3432167 8.640287 -6.10941 2.7744937 0.75979257 5.9180326 9.342245 2.8108597 -0.70690614 -5.327904 -1.1627399 9.137598 -11.068272 11.178022 4.8102775 -0.15501985 7.4183555 7.3468065 -2.5629847 -11.631908 5.9076276 13.088863 2.683084 1.7896038 -0.07349962 7.7188115 10.464207 -4.710031 -3.2012997 -0.33057687 7.9633813 9.467858 -6.3856297 -2.3086858 4.0621414 -7.603646 1.7144122 3.0301666 -0.33731368 -18.161188 1.9352567 0.63303804 -2.1858022 8.882581 3.3581305 6.5016084 -9.391972 -6.7702436 3.1042044 -9.210972 -5.899158 3.6293252 -6.769071 9.331244 7.713324 -4.382032 -4.65112 -2.15172 3.7719734 6.659689 -2.731394 -0.3375765 -4.4865932 3.623938 7.180502 -4.6212397 2.601079 3.9355695 -0.28311402 -5.8557405 -4.499163 7.9444995 -6.094301 -4.057833 5.1062164 1.8669655 -0.15174206 7.9880853 3.043223 4.0628304 -2.5523431 -4.5190225 3.0072649 4.079064 -1.8373128 -0.187784 1.2479421 3.4164493 -7.6887555 4.345364 4.3026214 1.2554024 3.72441 1.9846544 -4.9761167 2.5236151 2.606869 0.15851277 5.2838016 2.9427333 -1.1014454 8.000305 2.2303758 2.3575263 0.45995823 -2.9682202 -0.9436615 5.581441 -9.222185 -6.4277077 -2.3421447 -9.82305 -2.2710006 3.755765 -5.191998 -0.5196407 -2.8836248 -0.49479982 4.026699 2.3021061 -2.8437374 -0.2079404 0.07648111 1.2536544 -1.0549754 1.0771093 -2.6345093 1.4699862 -6.2419496 -4.4679756 -1.3948891 -2.610958 -2.2858868 3.5456495 1.2842715 -2.5513697 2.9800415 6.980335 4.643368 2.3348286 1.2997019 -5.365754 1.9766502 5.0404534 -8.927976 0.3139087 -5.588008 -3.5090232 -6.773895 -9.888075 3.0741153 -9.733338 2.7105632 -1.0233045 2.3773868 3.7182636 4.294267 0.8639905 -4.7541456 -0.84055436 9.813187 8.685964 -4.6893067 2.233733 3.639593 -1.036871 -5.799391 -14.156645 -3.8993688 -9.758653 4.170845 5.9074454 -6.711859 0.017583847 0.6038996 10.090863 0.48086792 1.2971752 -0.4148721 12.011109 -1.6242485 1.1198965 -5.6168356 2.5849624 -0.6643759 0.32140052 5.095774	Tryprostatin A is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by prenyl and methoxy groups respectively. It has a role as a breast cancer resistance protein inhibitor. It is a dipeptide, a member of indoles, a pyrrolopyrazine, an aromatic ether and an indole alkaloid. It derives from a brevianamide F.
23724570	-0.69110537 3.1695335 -1.1091155 -4.6467767 0.081038095 -4.725344 0.05889091 4.3203697 -2.2737427 1.6436005 1.5752314 -5.3163066 0.7396169 -3.0725906 -1.4824324 -3.7426095 0.25325283 -0.1661236 -6.471827 3.1983564 -4.375169 -5.4950004 -2.387715 -6.726994 -1.2207786 3.5828817 2.6906931 2.1727135 -3.4933357 -5.8789215 -1.3143306 -2.7278519 1.9123468 5.655075 2.0515764 4.194857 -1.2290959 6.1367245 0.62202734 6.731726 -3.0919914 -0.6674353 -0.49483323 -1.0870657 -7.05605 1.1974413 -0.99590063 1.8955404 -2.7838254 3.8815336 3.2199335 1.8564854 1.5198543 3.7634153 3.1398447 -0.61775374 1.5554838 0.050161257 0.6840441 -2.4653141 -0.18049976 -3.888863 4.1394496 4.830783 -2.5250738 1.7978034 2.654758 1.1935239 0.84458774 1.0455403 1.8634284 3.3606122 -4.3108234 1.0009952 -2.322497 -1.7553012 -2.3817337 0.7454272 0.65795535 3.1763446 -4.694754 -4.2589912 -1.4330788 3.498875 2.8766072 -2.2623777 -1.0768838 3.4715953 4.0200267 -1.1284852 -0.6758642 2.1704383 0.79185784 3.9304953 -0.043939516 0.524091 1.2649469 -1.8198943 -1.4937 1.1282434 2.14511 1.7567353 -3.0788674 -2.3759866 -2.278 -0.066204034 -1.7158686 -0.12711045 -0.22425778 3.53777 -2.9384844 -0.6269132 -4.58089 -0.093641266 0.16471353 -1.1860745 1.5583062 2.8678844 0.65467775 4.972856 2.288717 0.43341383 -4.140183 -1.2441485 0.83355045 -3.8561246 5.0181637 5.2294555 -1.0872645 1.9287254 5.977409 -0.34195346 -2.9361134 2.8660781 4.4848604 -0.9437735 -0.98000485 0.6657668 10.426312 0.15348884 -1.0379081 0.0749076 1.0177999 4.938009 6.525994 -8.334978 -3.0827646 4.6590133 -3.94889 1.8497831 2.162542 -1.2153088 -4.1945534 1.9796671 -1.0510094 1.3533679 6.655136 4.5539684 6.1907563 -1.9324006 -7.290574 0.3965414 -2.2984645 -3.7547846 2.2705824 -4.346298 6.795561 3.8000035 -4.032993 1.2574 -0.07332458 2.7677019 1.6167554 0.7060985 -0.4918263 -1.1956966 8.825849 4.661567 -6.154957 -6.9717784 4.0541368 -2.3633022 -5.0054784 2.15668 5.241544 3.8217926 -2.537964 -0.13791826 2.0058622 3.461393 5.0030847 5.756214 1.0132762 -2.4378338 -2.4339871 1.0799658 2.4670737 3.3675609 1.7863947 -1.9532434 -5.5043116 -1.314008 1.9042654 3.8202293 -1.3383858 -2.65503 2.489554 1.4013544 2.5698779 2.7434814 0.57228065 1.480602 0.9174365 -2.65422 3.663942 0.2295146 -5.6202374 -1.6004543 4.7095103 -0.021913454 -1.1052967 4.5612087 -4.437087 4.0799193 -8.027858 0.9128956 -2.649917 3.6496174 -4.0801535 2.6423736 -0.25788456 2.200745 -5.301175 -3.770243 1.0519731 1.6551431 4.4217305 -0.067231804 -1.3513492 -0.61913764 1.2030545 0.42775628 -0.2847295 -0.051520526 1.3472655 -3.1785355 0.34853792 -1.771496 -3.027953 1.5299801 6.197384 1.0325341 -1.6200014 1.4997401 -1.9773352 -0.5109887 5.833686 -3.6273673 -0.4973843 -1.9217805 0.6909489 -5.7480745 -0.7050068 -0.7387945 1.5901657 0.49702162 3.4508057 0.1610181 4.3557715 -3.5801702 -2.968966 0.8732365 4.255557 3.5156176 3.5613961 1.3002697 -2.4638658 -1.4689082 -0.9293279 -1.8217895 -4.6340175 0.36475235 1.2783667 -0.6248274 4.931872 -1.0231551 0.7044559 0.64369434 4.118207 -0.34777132 8.048389 -2.1168659 3.6415398 -0.9110873 -0.6409979 -5.6451964 2.4433177 0.5655948 4.772222 3.265386	4-(L-gamma-glutamylamino)butanoic acid is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of 4-aminobutanoic acid with the gamma-carbxy group of L-glutamic acid. It has a role as an Escherichia coli metabolite. It is an amino dicarboxylic acid and a N-acyl-gamma-aminobutyric acid. It contains a L-gamma-glutamyl group. It is a conjugate acid of a 4-(L-gamma-glutamylamino)butanoate.
6442776	4.1833434 5.9773607 0.037717257 -5.5732694 -5.913604 -7.613395 -7.008195 0.8621172 3.1947246 8.629022 9.268921 -6.3375583 0.19746268 9.748773 2.5458372 -1.2621607 12.314864 -0.7166644 -13.053587 4.751128 -1.5785102 -12.4806 -11.01587 -2.7273784 -9.193477 -0.72561336 1.3360975 15.940847 -1.5305636 -6.4687786 0.9026682 -1.8459367 -1.4381781 5.886436 11.973775 0.20916808 -0.2947992 8.668984 -2.0629056 -1.8324145 -5.041519 2.3672626 9.358822 -5.4360456 -2.1141615 -3.749595 -0.41620642 -0.78246117 -2.3726785 5.660802 9.091878 -5.9056163 4.5491166 1.2261746 3.4516885 6.2349277 -4.352721 5.076081 -2.334914 -1.7357085 6.5114064 -7.31761 -3.3509722 14.759129 -2.183603 0.6531212 3.1267905 3.2505634 4.9820166 -1.6040984 -3.2653913 2.159442 -9.616632 1.6430346 1.9866105 -2.9339724 -6.269402 14.210586 4.0879183 6.7495003 -6.365348 -1.9288493 0.7642273 9.520172 1.1854508 -7.421142 6.1370044 -3.4323945 17.026419 -4.966797 2.1639142 1.2535623 -1.3367108 1.8033264 -5.670923 3.6017592 2.366094 2.4464974 -3.436601 -1.5229741 5.735557 -8.693845 -11.066904 -2.6755013 4.7422156 5.8757186 -2.9627645 -9.124223 -3.8020313 10.115575 -5.6227183 3.5433683 0.3005798 -2.3279598 9.758671 -5.835232 -2.230745 0.27101758 6.037933 9.42757 3.0674388 2.2790675 -4.3969154 -0.9147054 6.474294 -14.992938 11.635714 5.203389 -1.8879201 9.62662 3.4965377 2.1317444 -11.635923 6.7229815 14.416076 4.56266 4.657153 3.606678 14.194995 9.217328 -4.461667 1.893252 -0.75315195 3.2318468 3.6862788 -13.21445 -7.6165586 7.074969 -7.447798 -0.25139016 -3.3612473 0.4830436 -10.834901 4.099239 3.2428513 0.12097897 7.9857965 8.162613 10.336568 -5.302342 -8.987972 3.6355028 -4.7060537 -7.094211 -6.038791 -1.6388062 15.290532 5.8281264 -10.339493 -1.0771106 2.8284562 9.043064 2.0540051 1.9606984 -6.1940355 -3.5375242 4.025988 7.675689 -4.0478115 0.04044738 -3.5402122 3.3127358 -12.007168 -1.0855937 4.4006257 -0.17117244 -7.077368 3.9149992 1.5261838 2.549786 8.6030445 8.304647 2.4586773 -3.709645 3.851326 0.9033959 10.375707 -1.0003868 2.8146198 5.76012 0.4244162 0.29455903 3.206619 10.266168 2.9165778 1.0733186 5.7955856 -0.16176477 4.450886 7.3820558 0.90062976 -0.4945589 -1.320828 -10.233383 2.2851202 1.5632968 -1.3038497 -3.4720984 2.476138 3.7432678 3.5420237 -2.6120691 -4.485303 2.7178948 -4.007663 -5.4903865 -3.0715559 2.2648773 2.0108428 4.1424828 0.32905692 0.36874866 3.8674774 -4.205911 1.7427111 3.6486003 3.157165 -1.3532695 -6.223136 -8.346019 -4.4442315 0.785429 -6.9674397 1.0714363 -3.444917 -4.2749925 -1.3370906 3.347352 -5.7527647 -5.0533624 4.2383657 1.9453288 -2.376888 2.2039225 0.47696298 4.089947 3.0485494 -4.617114 1.1196767 0.039644614 -6.8823442 -2.6756492 -3.9973936 -0.53384817 -2.4599192 -2.5088365 1.4097451 -0.992219 4.0590644 -3.3843923 -0.55246925 -2.5382214 -1.1412026 7.9791794 7.9024343 0.6431775 -4.018801 1.5937417 -3.0433893 -3.1636798 -12.0506525 -1.489553 -3.359137 1.990254 1.8347999 -5.255085 -7.8749123 -1.3067236 8.538415 5.289479 4.974647 0.25660577 13.506618 2.813683 -2.411072 -13.79012 3.8766499 -2.0167217 3.7424204 8.9298935	Ajugacumbin F is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, a triol, an enoate ester and a carbobicyclic compound.
447916	-0.2881645 7.4702234 1.4224585 -1.785959 3.288999 -12.076473 -5.7704377 4.6919193 6.539248 4.591964 3.2804134 -9.025625 -4.3060484 8.994462 4.551634 -1.2088127 2.348444 -2.9713867 -15.951278 4.8284225 -6.1399183 -5.2686834 -10.052699 -3.0373433 -5.5870776 0.46675655 -2.386593 4.5572724 1.3798842 -6.27514 3.1803656 1.8128594 2.655965 2.854008 9.661683 -0.3662777 -0.22611031 5.6119223 3.9634006 -3.3392982 -5.8689785 0.675354 -1.7310599 -0.645418 -4.2334437 -0.5481834 1.5603102 2.2538853 1.0612602 7.2425137 5.40333 -2.2988524 4.5916867 3.025815 5.3156533 -1.4617281 -1.0797827 -0.9308235 -3.1029434 -4.2911253 0.07662123 -3.4179344 2.6699877 1.3389132 -4.48888 -0.78454363 0.9062474 2.1383507 -1.0347029 1.1138265 -0.043923736 0.47294462 -5.539257 0.7224567 -1.4716401 0.22670236 -6.532301 6.8139787 1.9677876 2.7366927 -1.614837 -3.6700478 1.0723909 4.8081408 0.3774881 0.6844707 6.6520486 1.1293193 4.481702 -6.1357265 -1.4077468 -3.4550173 1.2003647 -1.5905122 -1.2868357 -1.6918417 2.7106862 1.0136393 -1.4605594 -1.4591687 1.3804651 -0.19025159 -7.0771422 1.1432014 5.1240396 -0.11520043 3.2948418 1.1851064 1.5134788 5.1257734 -4.9627705 1.108165 -0.6649619 -4.1171503 9.606086 -3.93748 -0.051559664 2.4510376 9.109966 5.8972936 7.679691 -1.2489451 -11.629644 -0.3334906 6.3462143 -7.3747888 13.053035 4.0751143 -3.5953605 5.9503846 1.3113898 2.4217606 -7.358922 8.502955 13.854708 2.6575186 2.421213 -2.511965 9.557918 8.845537 -0.22458565 -1.9023113 4.720043 5.4670353 11.067139 -4.35076 -4.572706 10.622717 -11.006 0.914654 8.140139 -0.26514688 -11.285836 0.92394537 -2.3652844 1.5708247 9.966571 6.2427325 8.88097 -4.561305 -3.785834 -1.1268586 -8.6415415 -3.4662209 2.3816833 -6.0077715 17.01885 3.9563756 -1.9741571 -1.3673241 1.9953626 -0.97925675 8.031225 -5.1580486 2.502498 -0.8455491 3.363316 0.10933474 2.2517786 2.0925992 -2.4373715 -0.4056251 -0.6923781 -3.894326 6.7204494 -2.7956023 -0.7317678 -2.9745219 -0.46665192 -3.6881518 9.866715 -0.54999083 -1.0107193 0.32448822 -3.1485984 2.4066236 -3.0019836 -3.802461 0.45260626 -1.174413 3.292747 -3.070558 4.238587 6.8312926 2.0739894 1.4727008 0.7995506 -5.2407994 4.8365436 4.8760767 1.7959247 3.6157298 -0.5907459 5.8987265 -0.7907035 7.4628806 2.4890823 4.5977535 0.33244792 -3.7186463 0.044148237 -12.015287 -3.314521 2.2605112 -4.4414682 -5.8359685 -1.4047544 -3.7807057 3.7533655 -3.6330204 -1.1753755 3.9978454 0.6170087 0.20647424 -1.4233991 1.3983592 6.225282 0.20251295 -1.9580344 -2.6716151 0.030977815 -5.655687 -4.2324977 0.030228846 4.0698967 0.61436665 1.2755615 -3.6593845 -1.6994392 -2.923841 4.29967 4.327265 2.2904677 0.41873455 1.82268 5.6513066 -0.8181471 -10.50591 -3.8806667 -2.3148425 -4.502631 -2.9261723 0.19371092 3.5583167 -0.83845836 -2.2235203 1.5382657 2.7719204 0.818797 1.3697343 0.8483627 3.1212091 2.9743695 0.57589996 11.241661 1.9061633 3.2112021 -2.842251 -0.17321342 2.579845 1.2291286 -3.453882 0.7603364 -0.13588035 3.6164262 -6.799198 -2.0316694 -4.461323 3.2615776 -2.5891898 3.3404882 -0.2624722 7.489954 -2.9642715 1.2106768 -6.522363 -0.50720304 0.8961191 0.0025887936 1.2154262	9-beta-D-xylofuranosyladenine is a purine nucleoside in which adenine is attached to xylofuranose via a beta-N(9)-glycosidic bond. It derives from an adenine.
68539	-0.4398076 6.399216 -4.733746 -1.2923781 1.7405295 -4.3993664 -9.167865 2.3925347 -6.0473843 2.7740102 5.710816 -6.538627 0.33475158 8.619532 3.9933171 -0.019902423 4.0231323 1.6673634 -9.112992 5.1022325 -5.410468 -0.85465056 -1.8308558 -7.0280347 0.90640295 2.984223 -2.278872 9.029286 -1.0123965 -7.1125164 -0.036955178 -1.453929 1.7872765 5.6594305 1.4563425 3.1192968 1.1637316 5.921782 -1.7680652 -1.1816 -4.029085 -1.0167155 5.0092196 -4.917467 -1.5718622 -2.1256292 6.525829 -6.6059875 0.383455 1.1639962 3.7105777 -2.0142121 4.8944163 0.69013226 -2.0074508 0.33751863 -2.485603 -3.827284 -4.6427197 -1.5382233 -3.3219075 1.48199 -0.3321736 4.908459 -0.43498075 1.5220144 -1.5926307 -0.5091393 -2.7624173 1.2586777 1.1177747 2.6515875 0.20236462 0.3359711 -0.42249665 -2.7032583 -0.3660813 6.1214046 9.684133 7.4660263 1.7487057 -1.8860012 -0.40728298 2.4971094 -0.011109769 -1.9079328 2.9642105 -1.0892254 10.799951 -3.2148151 0.18765278 -3.4718466 -2.1640642 0.027004302 -0.34722912 3.823441 -4.437767 0.14836472 -3.3696585 2.118903 -1.884823 -5.5571446 -4.5741215 -0.054550253 1.2059871 3.2634127 0.09307225 -4.1564574 -0.55719066 4.012181 -3.9256582 -3.2610545 -4.7460504 -4.80892 6.634271 -3.775783 1.8905416 4.11529 -1.2218782 6.7499375 2.4047956 -0.3916153 -4.0894866 0.9379082 7.1503706 -9.227306 6.3067036 6.44058 1.6335087 5.2372127 7.567821 -2.2412581 -10.104062 3.538392 7.1977696 3.9543014 0.10693541 -1.8333552 2.4786534 3.4060214 -5.3953705 1.4987872 1.8106964 1.8541372 5.9383116 -6.0197606 -3.1164231 3.2828646 -6.188168 2.4522462 6.691912 -6.8483806 -8.630069 1.9028612 -2.3169773 -2.600186 3.6284933 -0.6221096 1.5294311 -5.1673145 -1.1269957 -0.7680648 -9.331239 -3.3520627 2.4944477 -3.481124 9.030776 6.152893 -1.3214347 -0.3729067 -0.9529185 -0.89214706 5.579844 1.01505 3.3368442 -5.0889378 2.4236429 1.3025055 -9.653609 0.09360063 7.523958 1.168684 -5.2313786 -2.044283 5.056262 -0.09398557 -6.037147 5.5501204 -4.3904986 1.4115722 8.744759 -0.52238435 0.10089284 -0.7825366 -3.859228 -2.4640114 2.108541 -0.8992492 -0.5881639 1.1744193 6.1113777 -9.053734 2.4935575 -0.62607497 3.0637007 0.7375458 0.31331664 -1.8891462 2.4463913 1.882419 -2.4711587 7.3652544 4.502655 0.5486004 6.0038342 1.1542957 -2.3196201 2.005474 -3.090413 -1.7827823 4.3224907 -9.246478 -5.7955303 -3.3793073 -6.928133 -1.4936223 4.5570793 -4.5586643 1.4870178 -2.6885118 4.42668 6.924968 2.516536 -1.3493271 -1.4531043 2.5073326 -1.8818319 1.3894376 -0.40437514 -0.044943925 -0.9780563 -7.711064 -4.206198 1.9787881 -4.1637497 -1.4939622 6.082139 1.789388 -5.159161 2.209958 3.5580525 6.149677 6.1280704 0.25641137 -4.453126 -2.2557662 4.8208804 -3.960992 -0.2549519 -6.653883 0.5083007 -0.3520699 -4.6887717 2.5069642 -7.288832 -1.2343807 -0.9181762 -1.018021 2.6154323 5.510177 0.015681684 -3.861432 0.25447565 9.481128 10.847549 -5.3473845 0.3139196 4.1340547 -2.3175242 -4.255277 -10.821361 -7.7081676 -5.258864 4.686478 2.8430138 -2.3828576 4.62111 -1.596767 4.173175 1.5882876 0.61945015 1.8592384 7.4958215 -3.518164 3.1760032 -6.044766 2.8647041 2.6539888 2.9380193 3.2412653	Clomipramine hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of clomipramine and hydrogen chloride. One of the more sedating tricyclic antidepressants, it is used for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as an antidepressant, a serotonergic antagonist, a serotonergic drug and an anticoronaviral agent. It contains a clomipramine(1+).
617319	5.940475 8.061599 4.348669 -15.796 5.159012 -9.450615 -6.4020915 13.133604 -12.361495 6.580611 12.028274 -18.429604 3.263188 -9.057925 -5.272158 -9.402679 -4.041585 13.310105 -18.07978 -3.3475814 -11.618165 -6.087875 2.7606761 -28.51759 -4.1738367 16.49306 0.17381218 17.478424 -13.587807 -11.318025 2.8136082 -11.153408 -2.7880075 12.033367 13.493966 11.826745 -12.294206 31.002007 -4.3898015 16.669483 -6.1298747 -20.183226 -1.3374835 -6.2271204 -22.199686 -1.7719189 -6.8329268 8.077173 -1.1756136 14.644562 15.531352 8.595296 11.792518 12.27898 10.401732 -16.691555 4.5015917 -4.628351 1.0376587 -5.65696 -5.5519733 -24.307579 1.9444157 27.927452 14.742039 1.8641003 -2.494541 -3.6532087 8.652885 -3.395914 -1.8178561 -5.1114726 -10.231439 14.507419 -4.937318 0.745495 -1.6816077 13.090016 2.5412743 3.0757546 -15.285361 -3.7033381 0.74557024 15.321678 5.282914 -0.20134489 8.547417 7.6210623 26.665539 -13.826348 6.9701295 15.478113 12.37305 -2.673826 2.1271288 -2.981122 4.614019 -1.397054 13.79892 17.208359 11.972869 10.828456 -10.4019575 -0.8789662 -21.46608 12.344106 5.228026 2.4741414 6.9267483 21.303537 -9.33206 13.444889 -17.510244 -3.2683187 2.302802 -0.84451485 -2.9786928 8.415407 13.854252 19.723318 25.38807 8.406859 -15.367874 -2.3335621 8.099249 -31.867573 15.335464 23.200653 5.37541 13.721186 25.9589 -16.110094 -8.537774 10.265867 14.927779 -5.076827 10.474735 8.268127 28.448364 -1.4403732 -16.03796 2.7389588 -0.34416005 9.816577 23.806505 -32.88123 -11.276537 23.524334 -17.28094 3.9694247 7.3208013 0.5146142 -13.677596 6.280545 -12.833414 8.353184 13.524682 23.400915 32.619747 -1.1763572 -22.148102 4.3348975 -13.368941 -16.999454 16.58173 2.983948 13.068039 21.318348 -11.076795 16.934116 10.487495 19.720764 -4.9954967 3.1785152 -6.005977 -2.0998409 29.910858 11.1318655 -28.868153 -30.036379 3.5877118 3.333674 -10.156237 3.738215 15.935741 10.642582 -4.975315 2.5022235 12.102447 20.458172 4.2239833 28.913237 -6.8173056 -0.7577975 -1.6984227 1.4338807 2.0842147 16.51569 11.632049 4.2989626 -16.6281 -2.5929272 7.3420734 8.3646965 3.8458405 -17.578796 2.5139458 1.5673581 -0.547832 2.8374069 -11.290124 -2.8702683 12.815771 -21.058851 0.20268059 -1.8367257 -16.430796 -4.6067705 20.196367 -7.589599 -8.098282 13.446967 -12.763671 10.712528 -41.148914 5.8879323 -11.154411 0.7850787 -15.651194 16.439457 0.87195045 4.6989703 -13.378082 -12.196542 2.3238125 2.8616571 26.776705 1.1495034 -9.464147 3.6831088 -2.2388043 -6.8412304 8.336032 -5.3002486 6.663235 7.3371143 7.3169866 -5.7995925 -9.068304 16.423876 12.814911 -3.3801777 -3.7906184 2.9622812 3.4682605 -6.264317 13.036949 -16.660856 -15.157536 -9.6435795 4.009115 -12.634247 -0.6884829 -10.56052 14.136472 -0.6999123 -0.43511498 -15.626148 16.880613 -6.8742924 -12.109541 -10.053398 4.2138367 6.263723 1.2870724 24.611925 -10.284005 -10.6517315 17.092945 -9.62004 -11.907911 -3.3850393 -7.285158 -5.806846 18.857628 10.522646 4.741327 -3.9465208 13.383666 11.973598 19.216066 6.755625 13.673661 -0.046689652 8.830495 -17.517096 13.621452 -1.8749804 8.956451 12.558267	2-palmitoyloxypalmityl palmitate is a wax ester resulting from the formal condensation of both the hydroxy groups of hexadecane-1,2-diol with two molecules of palmitic acid. It is a hexadecanoate ester and a wax ester. It derives from a hexadecanoic acid and a 1,2-hexadecanediol.
440937	-0.40664005 8.204058 1.32463 -0.7765133 2.3777597 -14.549437 -0.31041542 3.295666 4.258045 2.791997 3.4935489 -5.795973 -3.102688 7.783052 4.4443355 -1.559487 3.4551592 -2.4055262 -16.914461 8.537932 -5.567079 -9.337052 -6.379 -5.688257 -5.4534044 1.1979098 -0.15449175 5.8463864 -0.8238016 -3.785594 -0.23193826 0.4524208 3.6192336 5.140508 8.48199 1.8231848 -0.09829309 5.95093 0.5606998 -1.6333311 -7.1029234 3.8588407 -1.0934309 -2.8886495 -3.5552464 -0.4846956 4.125734 0.3707113 -0.5716172 9.1769085 7.4741035 -0.68272996 5.138723 2.1958477 6.849321 -0.3416091 -4.1592464 0.706534 -4.7169 -1.9559616 0.9932374 -4.0667815 0.8903811 4.688873 -2.6345294 0.6814062 0.68172795 0.7958256 -0.25023916 -1.269418 0.93405926 3.9004195 -5.4557514 4.6773834 0.40788653 -2.9634504 -10.302534 8.661606 1.4291009 3.372877 -1.5288182 -5.645103 -2.1597478 -0.3363878 -0.04676459 -1.5237049 6.28863 0.4853974 7.1967893 -3.5523882 -1.556213 -4.1696997 0.6461724 1.0155613 -0.43564367 -1.627268 6.5316477 0.39636126 -1.3066785 -1.5552996 4.391198 -0.46969265 -9.663191 -1.7423675 5.25948 1.7382483 0.48895997 -1.9072362 3.0847213 3.2927744 -5.4255424 -0.46472237 0.052890122 -1.3543031 10.082494 -5.560792 -0.47083652 0.5617671 5.6073785 5.02824 5.7860303 1.3064287 -10.920658 -2.0398076 5.921745 -11.349716 9.113462 7.3666134 -5.619398 4.9996595 1.931109 2.807047 -8.491554 6.751646 14.463564 3.920514 4.249181 -3.09085 8.123511 8.033705 -3.0771372 0.24731272 0.9176061 3.9719753 15.808329 -6.971427 -3.753337 8.927907 -8.661831 3.0687356 10.464477 -0.44026777 -11.509454 1.528268 -2.3251195 5.3622737 10.648393 5.7470946 9.383429 -6.1680026 -8.051406 0.55058974 -6.8029027 -1.30799 5.420824 -3.100773 18.743658 4.495462 -6.1481876 -2.7170672 4.5193295 5.730131 7.6133137 -2.5925312 -0.067736015 -1.1668594 8.932436 4.144946 -1.8542368 1.5417767 -2.2713885 0.44684452 -8.164474 -1.2931728 4.013348 -1.3929968 0.33595043 -4.190237 -0.5716662 -1.0923045 6.4374676 2.5505404 2.2305393 1.1768115 -2.929308 3.819792 3.479248 -0.51378447 -2.1782045 -0.5401417 -1.2367406 -5.8843975 5.3981686 6.7656417 3.8119617 0.4834255 -2.134135 0.033899534 3.575677 6.4972167 1.2608024 1.3999025 -3.7863517 -0.9626715 -0.37909982 4.3307166 -2.5108488 2.9343445 4.677892 -4.7036977 -1.6664153 -5.8344026 -2.9442892 3.234703 -4.3863316 -5.6961284 -2.2346601 0.57334715 2.202845 -0.69978964 1.5358924 5.812411 1.4367572 0.66770804 -4.025742 -0.53947276 4.89704 -0.81464773 -5.147208 -3.9301143 -1.4058859 -2.3772798 -1.6074073 -0.7160717 5.302227 -0.7333892 0.30438688 -4.3336864 -1.1396673 0.042265363 1.7396821 4.2710776 -1.5705278 2.1520672 1.0152972 4.9390736 0.1202636 -10.10411 -3.520637 -0.15655042 -4.5770164 -3.4948225 -1.2210912 1.3871965 -1.0509571 -3.280388 3.147318 1.0602338 2.9455976 0.41574496 1.5292457 0.9539222 1.6211296 0.9563334 11.607605 6.4547815 0.6041227 -3.9367483 3.1739218 2.3490558 -0.038931787 -7.060056 -3.4665678 2.2501535 5.2718563 -6.8905997 0.7480109 -3.4523134 7.428659 0.94380563 2.110619 -3.2454386 10.131878 -1.8230455 2.6281075 -7.118443 -1.3815084 -1.3345081 4.9903917 4.479909	Arbutin 6-phosphate is a beta-D-glucoside compound having a phosphate group at the 6-position and a 4-hydroxyphenyl substituent at the 1-position. It has a role as an Escherichia coli metabolite. It derives from a hydroquinone O-beta-D-glucopyranoside, a D-glucopyranose 6-phosphate and a D-glucose 6-phosphate. It is a conjugate acid of an arbutin 6-phosphate(2-).
70679017	2.7305236 3.6832476 0.43637693 -3.6404757 -1.5759877 -4.3938613 -3.2930694 1.7036172 -4.2893863 3.203775 5.8123665 -4.4871387 2.472603 0.8368055 0.8399019 -2.4454973 2.4540381 1.2413085 -6.737855 2.6207204 -2.002121 -3.3898463 -0.16423032 -5.7022386 -3.4152474 0.97567093 3.1637022 6.4389 -2.9670181 -4.1143785 -0.39933366 -1.9976766 -2.2127655 3.5559335 6.693456 4.110105 0.47571525 2.9704895 0.5179191 2.3426206 -0.040131126 -1.5235524 -0.7737631 -0.7787242 -3.3233452 2.3078566 -0.8075238 0.6178944 -0.94308114 1.830901 3.1673887 2.5620713 1.0798093 2.3706377 0.08157897 -1.4326237 -0.7684634 1.8027154 0.6711745 -2.727907 0.59539187 -3.7688966 0.87980545 5.3684974 0.55104345 0.77274096 2.186257 0.102801174 2.4302495 -3.0062416 3.0504916 0.72378975 -3.9793277 0.32364547 -1.7852753 0.4604535 -3.52833 4.056324 2.47641 3.2200677 -2.844771 0.22402005 0.32836226 4.990521 1.1919086 -2.2419562 -2.1705177 -0.32937315 5.4176116 -1.4643714 1.2853198 0.881745 2.6037836 -0.013480224 -0.6167539 0.96552014 -0.9574095 -0.49221689 -1.2412797 1.0192337 2.3407953 -0.21856868 -3.4695168 -1.962902 -1.4192578 2.4749792 -1.9169036 1.3533317 0.8940753 2.3896623 -1.8167312 -1.2629513 -5.760344 -3.149575 0.54803383 -0.6461666 -3.1819637 5.317244 2.814742 4.9089723 5.157358 -0.22416274 1.7394539 0.1246738 2.9893258 -6.375317 4.513589 5.5988097 -3.0517488 2.6815448 4.062702 -1.9346116 -4.2332854 2.6157553 3.9786603 -2.4967694 0.36969867 -0.14473811 6.993563 1.9456426 -1.519145 -0.028516784 0.2084261 2.322761 4.281064 -8.14479 -2.378682 3.2941833 -2.586194 -0.43009102 -1.765615 -1.0985649 -4.8036966 2.0914695 1.5635798 -1.0239993 0.81684566 3.855003 6.287556 -1.5101895 -5.48914 2.7987876 0.383906 -2.8000844 3.6937137 -0.43932003 3.674237 5.1805 -2.4032998 1.4067551 -0.24060108 5.9850755 -0.2155244 1.854576 -2.2321541 1.3324138 6.214075 2.8441534 -3.1286113 -3.8493793 1.8649788 -0.5483884 -5.023691 -0.16979545 2.9536781 1.5542474 -3.5724633 -0.03401789 0.9099367 2.4964087 1.9202832 5.662726 0.87950516 -1.0924537 2.4493904 2.7167554 4.9245906 0.48563758 2.3640344 1.1924647 0.6485374 1.107172 1.0132084 0.9833468 0.34809947 -2.4040453 1.3675228 -2.685722 2.607992 -0.4924118 -0.30468863 1.7314358 2.9517777 -2.9311054 2.5383546 -1.4726816 -0.29881367 -3.5020669 2.7523432 -1.952851 -1.0315753 4.478336 -2.9918146 2.569622 -6.776836 2.3423164 -3.6047685 1.7343634 -1.1065583 2.897875 1.6211331 2.096036 0.07447989 -2.219756 1.7459112 -1.7849517 2.509814 -2.3753824 -3.9098287 -4.1004057 -2.2349224 -0.16005151 0.8201576 -1.6936309 1.3154868 2.4240172 -1.9091617 -0.19655219 -2.8325176 3.1981623 3.7219405 1.5199672 -0.20341566 1.3785516 -0.025239527 -2.7992685 4.7501636 -0.86280286 -2.7163095 -1.9419997 1.7335382 -3.1464868 -1.6546848 -1.8673987 0.53270185 2.3202586 4.9397283 -0.9495675 3.7795818 -1.4107015 -0.651065 -2.1061242 -0.053016365 1.1246349 0.539397 4.49735 -0.6993813 0.9373332 2.1769202 -1.6606016 -4.7214875 3.8356757 -0.81828034 1.537312 2.9747248 2.08697 0.63672966 -0.8945186 3.048432 2.970826 2.9994555 0.6297461 1.8086689 -1.772994 -0.44523638 -2.6219745 0.04203324 1.2739893 1.839005 2.5684698	(2E,4Z)-8-hydroxydeca-2,4-dienoic acid is a polyunsaturated fatty acid that is deca-2,4-dienoic acid substituted by a hydroxy group at position 8 (the 2E,4Z stereoisomer). It is a medium-chain fatty acid, a straight-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy polyunsaturated fatty acid.
91857355	-1.701023 6.441451 3.9790263 0.043847505 0.5437268 -17.139078 1.6246042 -0.79571545 10.517639 3.4071314 -1.2444682 -5.0824695 -8.424275 7.046605 4.1481442 -1.9141626 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.277715 1.5369998 4.501811 1.5627033 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.094048 2.302013 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.9637346 -0.88776684 17.341629 5.356454 -2.3460994 8.077423 0.19299094 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910148 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.787232 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.5320797 -12.579142 9.675127 -1.3546339 1.2413392 -5.757953 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763276 -0.43349332 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377615 -0.15808362 8.469771 3.7748294 0.0046166927 3.1426895 1.8694167 2.4217937 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907014 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105325 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555674 2.2617521 8.380505 3.1322417 -8.042366 2.7388835 -0.36048096 5.4411435 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.770262 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.531041 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.3726635 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722097 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.5551091 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020586 1.73434 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227598 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704473 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.333713 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.534826 2.6707485 0.91417634 1.9342321 2.9497917 2.7416382 -2.8670764 0.35407656 9.595621 -0.3577093 -10.9333515 -4.861166 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.7707977 2.7140553 2.797403 -6.160923 4.8424735 6.7690454 7.316734 -0.25629258 -12.374178 -6.167197 3.4098482 -6.7199664 -5.118629 2.6092381 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616864 0.8222878 1.0412396 0.07725111 0.3658433 12.836651 12.810394 -0.45374638 -5.7179894 5.6334615 5.1078897 1.3326108 -3.0994263 1.2280666 -0.58584666 8.282788 -7.378695 -5.236898 -3.9954078 10.163039 3.6362581 2.6352985 -4.35616 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.2058125	Beta-D-Glcp-(1->4)-alpha-D-Galp is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-glucopyranoside. It is a glycoside, a beta-D-glucoside and a glycosylgalactose.
4377441	1.44553 -0.30590606 1.8374228 -1.4399348 -4.281004 -3.2746103 0.95442265 1.9676275 -0.1615905 3.954294 1.2870724 -0.19483519 0.53202176 -1.2369616 -1.0123937 -2.0942075 3.139607 -0.7255597 -2.3357587 0.9103342 -3.9116213 -3.2210455 -0.8856049 -4.270581 -2.2036545 0.63848233 2.24386 3.9770997 -1.9193237 -2.461784 -2.6817381 -2.2927895 1.3984257 3.4968512 1.3593907 1.9809585 1.5573481 2.4863026 -0.52159137 5.7509804 -1.9697995 -0.7089637 1.4580342 -0.44697046 -1.8593621 1.4734362 1.9990069 -0.82001936 -2.177062 0.46655986 3.3466063 0.36851153 3.1994662 2.1455255 2.6864307 2.9393458 1.5966566 -0.8500314 -0.69761753 -0.7174525 2.416493 -2.7555764 0.5845277 1.6295907 -0.43793947 -0.057455137 2.087827 0.4850906 1.567771 -0.802034 1.2689136 2.3665688 -3.9457893 -0.12124899 -1.7487389 -0.77320623 -1.547637 -0.93333006 0.7123251 0.21247703 -0.97378474 -2.270921 -0.20563048 0.41924 1.6069043 -1.3072069 -0.119799726 4.0073323 -0.07677245 1.0602725 -1.1686354 0.93333274 -0.26602277 1.8455017 -1.853494 1.696036 1.5974855 0.44298932 -0.47619286 0.16715972 1.896926 -0.18222672 -0.4164444 -1.2708362 -2.228122 -0.7334042 -1.926293 0.7262565 1.5746632 2.7277362 -1.661657 -0.92373353 -2.8694484 -1.2420789 0.41233438 0.61094445 0.84933376 -0.46251056 1.0243813 0.86222684 2.0700893 -1.401235 -1.2725217 -2.1997404 -1.3120956 -1.9118859 2.3012924 2.6502573 -0.037778705 2.723612 2.011692 -1.3918282 -3.1336975 1.037147 1.7059072 1.3264555 1.301512 0.778369 5.264756 -0.0021225065 -2.3467069 -0.7191585 0.1798513 3.429489 3.6857743 -4.720231 -0.85638636 2.488683 -0.24209093 1.0947901 -0.036073297 -1.7733077 -3.2968307 0.16230564 -0.13581838 0.8699135 1.764785 1.226314 2.6780784 0.38592044 -3.3933039 1.6462264 -1.5522916 -2.6277077 -1.3779099 -2.7281291 3.7865076 3.16849 -2.7938757 0.6362157 1.0211453 2.2526193 1.1884388 1.5969524 1.3401512 -1.8570476 3.4386446 4.0223937 -0.06329513 -1.3010554 3.798861 -1.2676724 -1.9613461 1.2021915 0.17334366 -1.128072 -2.5311604 2.1410794 0.48511443 1.7424359 3.5919833 2.978734 1.2010713 0.09815216 -0.9680307 2.8908324 2.1941836 -0.117234826 -0.053361967 -0.67685336 -3.8261013 -1.1678011 2.0483873 3.378649 -2.265671 -0.7266242 1.601766 0.5307938 1.9470122 1.8017569 1.0828273 0.39189386 -0.19717503 0.084166884 2.394641 -0.04327079 -3.5667696 -1.2180871 2.1708035 1.5832987 0.9823214 -0.25828084 -2.2272513 2.0445862 -4.6062903 -2.2451205 0.5486259 1.9857806 -0.91943127 -0.6663272 1.3740063 2.2680469 -1.4983287 -0.17769435 0.9086305 0.6201935 2.8226376 -1.356496 -0.5208311 -0.56758976 2.3685021 0.90210974 -1.0191983 -1.1363183 1.695797 -0.705551 0.44790563 1.701869 -2.1098318 -0.5784896 3.5798113 2.8432586 -0.2225754 1.8578408 -1.9207691 0.17581013 1.8616961 -1.7878385 0.19146094 -0.31312084 1.2404456 -0.48071876 0.26827562 -1.2392967 -0.49978513 0.284852 0.6719829 -0.5656458 2.7669737 -0.82205206 -0.5726745 1.0250559 3.835758 3.8867126 2.7009637 -0.9415767 -0.1841803 -0.34478828 -3.054206 -0.9627964 -3.2889137 -0.08559814 -3.1741993 -2.2433457 2.011975 -1.9518101 0.003748849 -1.4248916 1.9423581 0.95782286 6.558978 0.23884067 3.4554482 -2.5034087 -1.3008611 -3.995672 -0.41592157 2.8667905 4.609926 0.8495371	Citramalate(2-) is a dicarboxylic acid dianion that is obtained by removal of a proton from both of the carboxylic acid groups of citramalic acid. It has a role as a human metabolite and a plant metabolite. It derives from a butenedioate. It is a conjugate base of a citramalic acid.
10089772	-4.8673983 7.2353406 -5.2941933 0.7052969 1.2072814 -6.7770386 -6.923909 2.8949094 -2.2662916 2.4895914 2.8278673 -6.854786 0.06108532 11.580169 3.2833264 -1.9061348 4.5385733 4.33939 -11.735354 4.3400507 -6.3759155 -1.8986616 -1.1499373 -6.559796 -1.278025 -0.86965847 -1.9428258 8.151967 -3.6143277 -4.59823 -3.041639 -2.1470335 4.730279 3.3252292 2.4720027 3.825785 2.0656512 1.2147193 -2.8555105 -0.044963688 0.40200648 2.944804 0.829561 -4.045432 -4.6683617 -3.9495366 8.2052555 -0.18760955 1.6697223 3.0113986 5.7877154 -1.0048609 4.800259 4.6061683 -3.497837 -3.4310005 -3.8771389 -6.2869306 -6.717835 -0.7696618 -2.400755 2.6026397 -0.38220614 2.7228637 -3.0907006 0.78810436 -2.0294538 3.2563162 -0.61651754 2.0076716 -1.7041321 3.9763072 -3.9558022 -1.8153982 -0.16949767 -1.8653456 -5.610261 8.502824 7.7372985 9.7202425 3.4344134 -4.139115 3.453794 3.3965445 -5.1513815 0.41740435 4.867353 -2.6831396 7.762234 -4.928644 -2.1302326 -5.8691473 -0.04451911 0.7296269 -1.5239983 4.123911 -1.5324593 0.82720256 -6.8559065 -0.8522628 -5.3153296 -4.405229 -8.526007 -2.1901343 8.599596 0.23427498 4.0878253 -6.041003 -0.0012620836 5.4505253 -2.2595232 -7.4322367 -7.300535 -3.895554 11.237191 -6.54107 6.7906795 1.26775 3.9756358 8.717704 2.4469092 -1.680834 -10.677754 -1.3336911 11.686347 -8.54878 9.696943 5.1777344 1.4515185 6.1064553 8.722705 -2.429375 -10.780537 3.818233 12.403331 3.9004567 0.13408902 -6.6382504 1.9033413 10.436403 -4.17349 -2.2705703 -0.5717427 8.079926 12.37947 -2.4105167 -2.0838566 3.9395442 -9.337117 1.7420228 10.0617895 -3.4507508 -19.84323 1.3949164 -2.4364097 -2.7577085 7.6236787 -0.0073871613 2.871492 -11.367801 -0.90201616 1.3857391 -9.910004 -4.649781 5.1875057 -6.4584136 12.11745 5.237921 -3.4202278 -5.056201 -2.3836732 -0.66358846 9.059555 -3.4691207 3.9781618 -6.098978 2.4682024 2.0585742 -4.401551 1.613485 8.728845 -1.6480892 -3.4767835 -3.8700204 7.6286755 -4.8944283 -6.9787297 6.621025 -0.5274223 -2.0466042 11.705193 -1.4525071 -0.45761606 -3.121882 -6.3403487 0.50078136 2.6979742 -1.5099634 -2.6486251 -1.4133936 2.98582 -13.145501 3.704518 3.4388924 0.68617225 4.119284 1.7386711 -4.9335566 7.5257583 3.1086247 0.07089619 9.715985 3.694957 3.1632476 7.7939467 3.1732416 -1.0950443 3.5869064 -5.1675696 -4.279585 3.7992675 -14.596234 -5.725039 -4.9576683 -11.516751 -1.6587843 6.416295 -6.3484435 2.5808144 -5.570623 0.77077836 8.042893 4.222507 -1.1512825 -3.6904657 -1.7405173 0.67284083 0.34889695 3.0996537 -0.47910377 2.7096496 -9.839796 -5.6958942 -0.23668218 -0.2612093 -3.7413058 4.312156 1.1689757 -3.0040164 3.6261191 6.4925547 6.8730307 3.0138798 -0.06168692 -7.55731 1.9057655 5.488535 -9.264377 1.2826619 -7.3027368 -2.0604396 -3.7067382 -11.487406 4.0735536 -10.086433 -0.26385856 -2.7898269 1.6010056 1.8578722 5.6512547 4.135799 -3.716233 0.23773107 11.372993 12.819705 -5.760662 6.336684 4.1351466 -2.4981766 -5.143547 -9.447991 -9.957799 -8.086445 8.283841 4.522662 -6.4469495 2.957342 -0.77157515 7.986359 -1.9234358 0.38888565 -0.6050989 11.264421 -4.370646 2.2052019 -3.6616044 2.4030037 0.7438982 -0.36021075 3.4449146	Fumiquinazoline F is a fumiquinazoline that consists of pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione bearing a methyl substituent at position 1 and an indol-3-yl group at position 4. It is a pyrazinoquinazoline, a fumiquinazoline and a member of indoles.
594330	-0.8111168 2.8374453 -2.8947337 -1.0689287 1.0259908 -2.0807729 -4.7121167 1.4652249 1.0616981 -0.7035654 2.3300462 -3.9811003 -0.5061879 4.767608 0.6344064 -1.0619143 2.3360133 0.7854318 -6.2453136 2.0947177 -2.4521036 -0.8201134 -0.8162347 -1.1574528 -0.8847598 -0.7602365 -1.2897879 2.9736757 -0.43174404 -2.8406708 0.42096046 -0.74688363 3.2790492 3.805352 1.2765236 2.347038 1.5247233 -0.12246612 0.9146338 -1.1684148 -1.4692509 0.31403568 -0.0047786757 -2.0328603 -2.428663 0.5310365 3.339821 -2.7299004 1.073992 -0.33569664 2.0450618 -0.61189175 2.340822 1.8775902 -1.148454 0.648633 -1.4805522 -2.5507274 -3.644113 -2.5968077 0.40691122 -0.24395576 0.7536255 1.8465476 -1.8815275 0.1138238 0.36504948 2.6548128 -1.7555183 2.902599 0.65813756 0.5709477 -1.7304376 -1.751 -1.3115544 -0.06787641 -1.2119373 2.5058837 5.0388775 4.7825403 0.97803885 -1.7641687 0.022212744 2.1886365 -1.3795927 -0.18214238 0.8975033 0.69124204 4.219288 -2.7433136 -2.2843294 -1.8549778 0.5379036 0.10431689 -1.2444426 2.4647062 -0.16125602 1.0437208 -1.99075 0.5460394 0.64179176 -1.6836466 -3.0350647 0.49054265 0.6731546 -0.03220038 2.0600393 -0.52857554 -1.0157275 1.5374085 -1.2086142 -1.4556111 -1.3953903 -2.77348 3.794846 -1.1625422 1.7712483 1.891523 2.0298624 2.3230782 1.5824174 -3.188474 -3.7665603 0.28563574 2.237072 -1.2952759 4.8221254 1.5703505 0.35692394 1.2438933 2.3645196 0.21186295 -4.2552156 2.6152813 5.2298927 1.2672096 1.0692414 -0.7072149 2.2932432 3.482495 1.2006321 -0.9949098 0.1360527 0.704697 3.7698414 -2.861683 -2.3944323 3.7948718 -3.6106324 -1.33266 4.004363 -1.0457227 -5.659892 -0.30864838 -1.3424582 -0.8026099 2.862702 0.8078517 0.014224671 -2.5148985 0.030933574 -0.17969021 -4.9202557 -1.1874928 1.5965074 -5.036213 6.7039514 2.3028834 -1.4986151 -1.3823502 -0.656206 -0.7808679 5.448494 -1.3237884 1.7216645 -1.6030761 1.2615846 -0.9043759 -0.25645566 0.71892726 2.0665998 -0.49897784 -0.68556255 -2.943678 3.7043118 -1.0015635 -3.0459049 2.6672127 0.017941952 0.10131487 6.034206 0.34334213 -0.44280732 -0.65877616 -1.708385 -0.74146783 -1.500754 -3.1482713 -0.2936352 -0.6778245 2.6728187 -3.9887466 0.652458 0.036597654 0.036187895 2.6175919 1.0774965 -1.8397665 4.009267 0.9159905 -0.919338 4.055298 2.3294117 4.6647034 1.3984007 1.5982112 0.3076392 2.2056117 -2.545371 -0.3009345 1.737274 -6.8473434 -3.031711 -0.6714314 -2.500709 -0.8794211 1.9145972 -5.5133934 0.9443196 -2.9287949 0.8965983 3.841154 0.59184015 -0.4105289 0.21132144 1.2590244 1.0059259 0.03454396 1.0353096 1.631185 -0.022975028 -4.7154055 -2.2022345 1.5075176 0.030091276 -0.7172024 3.33149 1.0204583 -1.6845596 -0.30621603 1.5725731 1.8722752 2.6511455 -0.83045477 -2.5629187 0.5548092 1.8659716 -2.3062828 1.3038518 -3.1578956 0.53341186 -1.0296465 -2.4044418 2.024998 -1.7975059 -0.6678552 -0.9991703 1.748442 0.54656273 2.2454708 2.515397 -1.3961567 1.4948782 4.041813 4.7067757 -2.8951082 2.0212858 1.5930994 -2.0953813 -0.94897974 -2.7600174 -1.7929947 -1.5630049 2.9261603 1.3372378 -0.9931699 1.2483656 -0.5363762 -0.71840495 -2.0683331 1.926773 0.55340904 2.6414442 -2.8591373 1.3231027 -2.2960489 0.6724637 3.101806 -0.8305041 -0.10437821	Chloridazone-methyl-desphenyl is a pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a methyl group at position 2. It is a metabolite of the herbicide chloridazone.jfuyklriltoil It has a role as a marine xenobiotic metabolite. It is a pyridazinone, a primary arylamine and an organochlorine compound.
5461008	2.991335 3.1965733 1.9082568 -6.0985036 0.25356022 -3.4995415 -2.7484918 4.5105877 -5.3060403 4.1011486 5.3896317 -5.9822955 2.0745018 -2.3040347 -1.5576333 -4.4563994 -0.006061852 4.812259 -6.9816008 -0.70066434 -4.0129833 -2.8660522 -0.18088073 -10.659366 -2.118626 6.4774265 1.1388817 7.898511 -4.5665197 -5.2659407 -0.40774676 -5.198662 -0.6524799 5.1151304 6.7315536 4.8489704 -3.2178853 11.07146 -1.6214033 7.012601 -1.2815305 -8.075849 -0.03514972 -1.532203 -8.0528965 1.4364817 -1.8005089 2.0426147 -1.3233587 4.081111 6.268524 3.2157557 5.8641167 5.6425014 3.240482 -5.817505 1.1763192 -1.7236719 0.51627517 -2.6797357 -0.63475806 -8.32116 -0.30054072 9.975168 4.9775596 0.58107054 -0.15536234 -1.5585802 3.759722 -3.6821885 1.1442498 -1.4661223 -4.246464 3.2422593 -2.39114 0.66894 -0.91655946 4.607982 1.6062977 0.7425215 -4.918601 -1.8315942 0.57494044 6.1185756 1.4195652 -0.16935396 1.1854914 2.580778 8.406995 -5.16431 1.7884896 5.934724 5.242855 -1.3795415 -0.51229167 -0.8769464 1.0163748 0.09811533 4.0552473 5.2572484 4.11979 2.9166143 -4.369036 -0.8898623 -7.8456593 4.8968244 1.2578144 0.23338833 3.838681 6.907497 -3.9957716 4.45236 -7.818832 -1.9098278 0.35150796 -0.08249562 -1.3215129 3.096049 5.2325253 7.973008 10.7802 1.921481 -3.083475 -0.49384856 3.4398203 -12.871172 5.5147862 9.212107 0.14873737 5.7195387 9.588828 -6.8086658 -3.3259115 2.6016183 5.4477005 -2.2704906 4.0396132 1.5756737 11.40057 0.40082002 -4.9864388 1.2222766 0.68865263 4.6336203 8.346509 -12.694463 -3.8348901 8.452492 -6.6376467 0.77288795 1.0219957 -0.45038286 -6.9556646 1.8511436 -3.6069283 2.3985097 4.0790277 7.8173895 11.87017 -0.80610836 -9.586963 3.2607017 -3.7813625 -6.2611275 6.6362195 -0.2248654 3.2202332 8.2502575 -4.1804514 6.299461 2.9256496 6.6574993 -1.0429922 1.7492294 -1.5239828 -0.24725035 10.324275 3.6800618 -8.447524 -9.682243 1.9210422 1.6846032 -3.5764015 1.2418168 6.0482144 3.237032 -2.7534802 0.5535749 4.0070386 7.6618958 2.0874274 11.074218 -2.28248 -0.64599943 -1.0769067 2.2002385 1.9823772 5.5634046 4.4893713 1.1502727 -5.435793 -0.17833647 2.9496238 2.9615314 0.96414775 -6.3355055 1.0168431 -0.2024765 0.99346524 0.38160098 -4.3077326 0.14210105 4.541915 -8.265211 2.089553 -2.8917043 -5.192643 -3.3760896 6.652072 -2.7790534 -2.7724915 5.8327327 -5.001238 4.35338 -15.101065 2.1482553 -3.7821636 -0.30099964 -5.6066775 5.192084 0.513297 1.362141 -4.081407 -3.906994 1.3905729 0.47098005 9.584402 -1.1483694 -3.4544864 -0.17473337 -0.76658165 -2.2899582 2.094113 -2.050102 2.1928933 2.7997222 1.7372127 -0.7036995 -3.7817755 7.2038174 6.129994 -0.8410919 -1.4570498 2.1664388 1.6362122 -2.7838864 6.5344195 -5.5635867 -5.920699 -4.779737 2.3946784 -4.947746 -1.2413187 -3.3990965 3.6993382 1.1070172 1.1831222 -5.389741 6.8521757 -2.6198206 -4.859396 -2.82117 2.5233445 3.272328 -0.49005353 9.062601 -1.8566281 -2.1483727 5.0819697 -4.314385 -5.410579 0.64349544 -3.011614 -2.552089 7.1173368 4.1254187 1.6091223 -1.9273201 5.4884715 5.3429646 7.7300415 2.6633332 4.500457 -0.36943787 2.8664286 -4.7762246 4.3470216 0.39062288 3.524134 3.8578625	Petroselaidate is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of petroselaidic acid. The major species at pH 7.3. It is a long-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a petroselaidic acid.
86289380	-2.0202613 7.0809364 -6.158247 -4.8259583 -4.2245374 -9.777393 -6.1422243 3.3802438 2.1182117 1.542413 9.843605 -12.417396 1.0331864 15.479176 6.5969296 -1.9872729 6.779353 2.7771628 -14.960204 3.4286172 -2.6624677 -11.04776 0.56800836 -5.100779 1.2161 -1.8949728 -0.860407 10.775491 -3.8371053 -6.043679 -3.4178095 -1.6013286 4.5721917 5.2652407 1.2104439 7.2104273 -2.0039012 1.9102197 1.5086339 -1.2830541 0.1345799 -1.4806163 -1.020942 -11.52083 3.7082334 -1.0300443 9.478939 -5.5288234 0.52470034 5.4036727 8.867335 -0.6890876 3.302978 8.374545 -2.6640244 2.9263883 -8.442035 -7.9958467 -2.72641 -1.2632681 -4.362752 -1.0168775 -6.508164 -2.5052998 -2.7316084 0.009157773 5.1878505 9.050366 -6.131066 8.8555355 7.372112 -1.7149947 -0.9916865 -2.033138 -3.7139125 -8.664053 -8.513717 13.380887 14.319969 13.983573 0.44112626 -7.7389007 -0.5001609 1.1911279 0.3664543 -0.9386828 -0.04005161 -3.6212113 12.2073555 -6.3391857 -2.497276 -4.788904 -2.1634283 -1.6932058 -1.1763995 5.9216485 4.575554 0.7075662 -7.0554543 1.837747 -0.20251665 -12.472128 -13.7355995 -3.709021 8.9344845 -2.3541684 -0.014210582 -3.4966576 0.9977233 -2.3493762 -5.966628 -4.2800126 -2.3294804 -1.5712317 10.818299 -1.8533698 0.46467122 -6.290707 5.4256816 9.569167 8.191838 -2.7243414 -9.3920965 -3.6364586 9.929051 -6.915846 7.9211917 6.4775143 -3.45771 2.6182077 5.648076 0.7481502 -10.640224 -3.971712 16.48223 9.602589 1.5933449 -4.0122533 6.3368835 13.360372 -5.2752595 -2.656959 -7.8739343 5.417814 10.448309 -6.376489 -5.40827 0.62647915 -7.095584 0.04547603 11.754371 -3.9877534 -23.564976 3.0203161 -2.9185433 0.97479284 10.439687 1.0781746 -6.385 -8.055426 -0.93468535 4.27387 -2.8755798 -2.4651515 10.901152 -8.564442 12.878817 3.8367004 -3.377316 -7.830754 -2.5409667 0.34058103 7.9481626 -5.9399614 -0.1495285 -2.9965918 5.0821996 0.77898824 -0.21066417 7.681081 4.0891194 -3.1274667 -12.364338 -8.161953 -0.35279125 -5.6616206 -9.878212 10.657984 -0.04132036 0.6674563 3.2644467 3.8316216 2.4785528 1.7268898 -12.138038 -2.2263346 7.55733 -5.8169055 -2.9801037 -2.3764298 0.39369807 -14.089396 1.909665 4.9408417 -0.88489735 2.8438916 0.119376354 -6.0167456 7.5935216 1.7167778 0.21201338 13.968943 1.879025 1.4767848 5.763801 -2.3137043 -0.39556476 6.0714316 -0.40761095 -2.0388572 2.6692262 -11.149903 -3.723935 -0.13963409 -7.8866973 -3.7698312 11.403627 -8.322311 3.1124923 -11.736671 6.1021237 11.271725 6.9600973 -4.6198173 -2.9731176 -1.4045546 -3.710393 -1.5679755 5.708369 -5.6474385 -1.5871924 -10.896456 -10.726314 0.5095308 2.157109 -6.622395 6.3397465 1.2788918 -0.8269049 -1.3959181 4.826961 7.327212 3.0246997 1.307055 -3.8959024 -2.6024618 4.899914 -5.7506785 4.1474004 -8.100054 2.4007354 -11.66563 -7.6999307 6.0702777 -7.687763 2.3675084 3.3413374 2.5009696 0.32181764 4.430377 5.289855 -0.88853735 1.1690993 17.406748 12.053299 -0.05681017 8.45039 5.641253 2.805939 -4.680293 -14.534264 -10.060953 -7.2721386 7.982942 10.546944 -9.50298 2.0919933 1.0812589 10.12229 3.3028193 -0.48505142 3.4622846 9.016278 -2.1340203 4.4544325 -7.059444 7.9886093 -0.8550996 3.7968037 8.951773	3,8'-biflaviolin 2,7,2'-triolate is a flavonoid oxoanion that is a trianionic form of 3,8'-biflaviolin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,8'-biflaviolin 2,2'-diolate.
71296128	-1.9358486 4.247749 -0.8693167 -1.0289028 0.23103894 -6.6432214 -5.063511 1.6495938 -1.3579649 1.8368471 4.8533845 -5.0427656 -0.52543926 8.113847 4.4457135 -1.3207539 2.6930048 -0.78159523 -9.554908 4.682831 -3.7528634 -2.8526208 -1.0895542 -3.8885298 -1.5461775 0.2678492 -1.1807169 6.185917 -0.7874403 -3.0520725 0.5481287 -1.3070556 3.545251 3.6133866 1.0517664 2.7014046 1.9090483 2.2805538 -0.3997628 -2.2057881 -2.7921884 3.1811056 0.48404235 -4.5530276 0.43584073 -4.7059298 5.5684876 -4.088475 1.0446252 4.3902802 5.8646216 -1.2788031 3.4839494 1.8930588 0.44235322 0.4974591 -4.4439993 -3.7217693 -4.1177163 -0.5427129 -1.5784559 -0.8082959 -1.9048984 2.7799494 0.63436055 -0.4989166 1.1107999 1.0486153 0.6808127 0.98982745 0.6769203 1.4934789 -1.0605253 2.1884744 -1.0332127 -2.2953498 -5.9387965 8.164459 4.4125867 4.858511 0.8170325 -3.5965471 1.3367481 -0.8609864 -0.39083862 -1.6927305 0.60850394 -2.9435918 7.723447 -2.3378756 -1.0675305 -5.2103353 0.33046323 0.22629759 0.5469953 0.37428433 1.0396605 0.4904583 -2.8229818 -1.185418 -1.7697139 -4.457479 -4.961406 -1.5332266 4.4697604 2.9263868 0.7357401 -5.4884 2.7817106 0.43195486 -2.797918 -2.2522492 -2.7003489 -1.0043347 6.2614193 -3.3066747 0.98945177 -0.5130223 2.408534 3.576408 3.225436 0.16270012 -3.9334764 -2.0547621 7.2968764 -8.392691 4.677052 4.406796 -2.4529183 1.5824705 2.675202 1.0582882 -6.3573546 2.4951797 7.9633803 4.532872 -0.9155037 -2.9812841 0.7332005 6.1472363 -2.01652 -1.1102879 -0.48414665 4.0480046 9.498933 -5.347788 -0.61360866 1.1225948 -5.684327 0.32585078 7.456335 -3.218054 -10.637733 1.8368618 -1.7127243 1.7442243 4.5931034 -0.3346781 1.5358901 -7.0930533 -3.3200257 0.074089795 -2.7020366 -2.6180453 6.414776 -1.8789073 9.686152 4.64121 -4.0013566 -3.9557006 0.23780261 0.73936665 5.6427646 -1.7634052 2.789086 -3.1544833 3.9323907 1.1490723 -4.039089 1.9546328 3.0504925 0.77308357 -6.9965343 -2.4860232 2.7433493 -0.28073853 -4.8413067 0.92006433 -0.26831606 -0.17400809 3.4105675 -2.581543 0.23472229 -0.26671267 -4.13246 -1.4221876 3.1676462 -1.3549106 -1.214469 -0.28892937 1.5283419 -5.907917 1.5709542 3.944521 1.4590392 -0.15855807 -0.88484335 -2.2303114 3.9343498 2.6326935 -1.3659432 3.7213395 -0.005565822 -1.1918596 2.401081 1.8325123 -0.5698038 4.069403 -0.67368615 -3.3170502 2.754267 -8.2973 -4.649005 -1.8760738 -5.4142294 -2.127935 4.9177127 -2.0975757 0.725143 -3.378594 3.8535411 8.111878 3.393586 -0.77701813 -3.1138587 -0.6503917 -2.1877112 0.8786452 -0.7871255 -2.8721712 0.046317786 -5.1335745 -4.335405 0.29220396 0.8968478 -1.1340986 2.5698903 -1.1781279 -3.8811998 0.3493359 1.1079226 5.770486 3.8450694 -0.19737443 -2.9591675 0.95428437 2.1371038 -5.2312574 -0.775174 -3.8197453 -2.1867933 -2.6831577 -3.5599735 3.6052709 -6.0126934 -1.2030863 -2.8901124 0.99353486 0.11153809 4.588989 2.1281893 -3.7558796 1.044125 5.662266 9.616666 -1.596822 3.9562922 4.0818944 2.1091332 0.19915041 -7.762482 -5.8978333 -5.3903437 6.5426908 4.819812 -3.4569302 2.0898926 -1.9851968 5.95696 0.84613526 -0.26456854 0.9535033 7.692909 -2.2115326 2.9344435 -4.655648 0.56753063 -1.8081772 -0.06326158 4.5324397	Kavapyrone is a pyranone that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3-phenyloxiran-2-yl group at position 6 (the 2R,3S stereoisomer). Isolated from Didymocarpus aurantiacus and Piper rusbyi, it exhibits antileishmanial activity. It has a role as an antileishmanial agent and a metabolite. It is an epoxide, an ether and a member of 2-pyranones.
122391248	-0.22468498 7.083611 -6.9909205 -5.347336 -5.27883 -10.855226 -5.671124 3.1607125 2.7633443 6.58328 8.424164 -11.401326 -2.018699 10.194392 1.838676 -4.1217704 10.345452 -2.026873 -20.25826 2.8827307 0.605403 -13.293409 -6.4613667 0.48788002 -0.62143576 -1.8488245 -0.9835749 9.76159 -2.4131424 -10.899133 -0.49076062 -4.5029516 -0.14475949 8.165908 7.154558 2.376003 -4.7790914 9.543863 -3.4226522 -0.942118 -7.3972726 3.0410886 3.9414482 -11.009193 -3.732696 -1.0439003 2.6363752 -1.2609668 -3.134004 6.5917816 7.459767 -6.564275 4.63865 2.991129 -0.23011672 6.643846 -10.051844 -1.367866 -6.364027 -2.4382286 3.7825365 -1.1002616 -4.8958597 9.592954 -6.180563 -0.07860197 6.771376 9.226162 -4.1914783 4.939558 0.42616746 -0.5328266 -8.513935 0.9616136 1.029977 -5.038482 -5.423694 8.53973 8.693383 14.488863 -1.5666857 -6.1316423 -3.0464735 8.173274 -1.3145975 -4.9883046 3.956951 -2.5722816 8.800605 -5.8026114 -0.6393878 0.03361951 -3.4519138 -1.4953532 -5.0569487 5.636331 1.4254789 2.3140483 -5.0657425 -0.58899367 3.7894301 -10.661924 -13.759383 0.37901407 9.410752 2.4319024 1.2277199 -7.3396535 -5.3296747 2.7829006 -6.2153726 0.23255888 -0.23003042 -4.1187677 15.287168 -2.2700336 5.5893064 -2.5844893 1.9672254 9.830632 2.2232285 -0.66362137 -8.529597 1.0925173 5.639763 -10.434898 7.6969924 4.03553 -2.8412619 5.774473 6.386847 -1.1226715 -11.18733 2.3168814 15.699968 5.792511 5.6003695 1.0998082 9.621571 11.247075 -3.4934912 -4.0248947 -4.4619174 0.9280866 7.028389 -3.0154495 -6.7987204 5.926904 -8.973824 -2.3425055 6.677935 -1.7917591 -19.017056 1.6884687 -1.6848819 0.36490062 11.325222 3.1814027 -0.07842781 -7.193949 -4.540226 2.3320913 -4.7279296 -3.1871674 3.5378697 -6.119262 17.198483 6.341591 -10.339439 -7.8807354 -0.38699648 6.7046638 7.089677 -2.1477377 -2.854958 -3.1280146 5.5246487 3.686583 -3.3876455 3.1888623 -2.586432 -1.6475474 -12.219404 -5.808278 0.7362338 -5.2859306 -9.921477 6.903591 2.5604541 0.18620549 7.3316917 4.080539 0.027491048 1.6925552 -3.3154294 0.77552116 10.695644 -2.54344 -0.1831131 3.284915 -0.586605 -10.227195 1.8157656 9.136308 4.504256 0.5988422 5.3785324 -0.8237349 8.204332 5.673743 0.11260589 6.834534 -0.25976375 -6.6558185 5.2938375 1.0304224 1.1414182 6.2866864 0.04089325 2.133679 1.8497927 -10.273751 -3.1979792 2.4660237 -6.2515025 -5.9276767 1.4191724 -6.0925884 2.5913975 -2.1418579 5.8883586 4.7690043 2.1927407 -0.5427348 -3.84806 1.3170313 0.026827477 -4.418017 -0.68069553 -7.919565 -1.0517554 -3.8377397 -8.519259 2.3165796 -3.9736464 -7.884194 0.9261755 4.8256245 -0.19289447 -4.61186 7.4930034 3.423109 -3.323271 6.6822886 -1.0822604 5.091286 4.6367936 -5.122604 5.6886625 -2.8320642 -1.5016959 -7.890837 -7.005248 -0.18722618 -4.1563725 0.079753816 2.734292 3.1860988 3.2951832 -1.5087723 4.9940486 -6.4015784 0.29421154 14.8365555 8.486607 -1.2501976 3.1770957 9.004642 -2.6389 -5.966449 -13.054598 -10.289013 -4.140802 5.118549 3.106046 -9.183876 -3.0932417 1.891289 11.387818 3.049747 1.9141926 -3.3261747 15.006316 -0.2667127 -1.4615765 -11.51369 6.712609 1.5594832 7.8873568 10.213012	11a-hydroxytetracycline zwitterion is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxytetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a zwitterion and an an 11a-hydroxytetracyline zwitterion. It is a tautomer of an 11a-hydroxytetracycline.
72551455	-0.48755896 6.1395035 -0.53608143 -4.7631383 -2.0171397 -10.992819 -4.044415 2.6779497 -4.1422086 1.8959863 8.652374 -7.6988363 3.5412016 2.944113 2.3077598 -1.1046766 1.2767053 0.6544384 -10.795615 5.630571 -4.4579167 -5.7147064 0.5451429 -8.279714 -2.2918913 -0.5690484 2.8483129 7.353844 -3.6218305 -5.1662593 -1.1400509 -3.1881206 1.3041365 4.153321 3.2660363 5.389836 1.6297023 3.6319253 0.91860545 4.530377 -3.5180686 2.3325872 -0.1401264 -3.8964036 -3.3000498 -0.11748937 3.30547 -0.7019041 -2.6160512 4.1051626 7.2180142 2.8040617 -0.85722864 2.6956167 1.4992225 0.22845307 -2.5526571 0.25274003 -0.054590635 -1.0081704 -2.395474 -2.2092729 0.700606 4.0627766 -3.3335483 3.3908305 2.8377361 0.6362394 1.1670467 0.18919076 3.8641496 4.1192164 -3.889678 1.1884712 -3.8645854 -3.3821135 -7.411425 4.946173 3.867462 7.142002 -2.1652122 -4.420163 -0.71483386 1.9942471 1.091347 -4.4552836 -3.329809 1.0038135 6.672951 -1.3966916 -0.2646352 -5.194068 0.7939661 3.8715677 -0.186775 0.8777703 1.8409506 -2.1784024 -7.4590397 -0.060874697 2.6217227 -2.2983878 -5.5203223 -4.086494 0.7683945 0.0152051 -3.2542453 -2.0528219 0.46313453 0.8580475 -1.6897223 -4.7553854 -4.878448 -1.9939834 4.13018 -1.8548497 0.85165286 4.4208927 1.7423823 5.0839133 1.9310119 -0.68895906 -3.1246262 -3.3570845 4.6375017 -5.6383247 6.2488184 8.689603 -2.7991433 0.61965835 3.5218527 1.0362777 -7.7178135 1.684961 6.671649 2.1152549 -1.9747483 -3.475114 7.8086133 2.8479395 -0.91428137 0.83963186 -0.49080628 3.6540713 10.448655 -10.455672 -2.7470098 3.0685728 -2.0664022 0.8076477 3.916149 -2.891794 -8.747446 2.2203546 1.1097519 2.1638317 4.701507 1.9942461 4.0287843 -4.8833246 -5.006443 1.094905 0.59343994 -3.7585366 3.7375903 -3.0221033 10.864742 5.112002 -3.6314197 -1.8915324 -0.6877258 4.719606 4.340088 1.1116474 -0.255185 -0.8254049 8.7598715 2.9765494 -5.9673395 -3.3113563 4.9386463 -3.7175376 -9.801792 0.14860027 3.1840553 1.1395625 -6.175796 -0.02857764 0.32215637 1.434985 6.91562 3.5273564 3.8110974 -2.4149709 -1.8318977 1.1726661 7.2285585 0.35507777 0.3449176 -1.3641078 -2.2691746 -2.8519895 2.1574605 3.2339485 0.6312417 -1.8533896 2.3863435 -1.765823 6.7131042 2.055534 0.930583 2.449637 2.0822272 -0.41578203 4.723785 1.3521979 -4.153393 -1.1892846 3.7706275 -2.176349 0.036513522 0.07063246 -7.171386 1.8384618 -7.6921554 1.7154496 -0.4254341 3.1170123 -2.2841496 1.4043909 3.9480827 8.429199 -1.6358284 -1.9888968 -1.1124995 -1.670051 -0.3587342 -0.822777 -4.0116878 -2.8796835 -0.7202813 -0.9683049 -0.9503304 -0.1287758 1.8520904 -2.5965066 -1.6916008 -0.8408977 -4.4467354 1.9764085 4.377681 5.0988483 -1.3040705 2.104902 -2.961702 -0.90704876 4.3195205 -3.290357 0.1767905 -1.9121872 0.4401442 -5.6842585 -3.4223204 -0.652096 -4.169016 1.0662276 3.7913334 0.5018567 2.6252217 -1.6917815 0.88553053 -1.8200471 0.32021624 6.9187007 6.098337 1.4473742 0.31039742 1.2203083 -0.20383033 -0.79647344 -6.556167 -1.5062788 -1.0888885 4.4719415 4.1768684 -1.2116596 3.104704 -0.9025517 3.7717586 1.9537756 4.4362054 -1.411318 4.9587054 -3.9151554 -0.4651962 -5.801671 0.51366824 -1.5010562 4.7906165 3.646609	(2R,3S)-trans-coutaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-coumaric acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It derives from a meso-tartaric acid and a trans-4-coumaric acid.
122391259	-1.51297 7.3705816 -4.9700804 -9.707746 2.126746 -16.45469 -2.0916486 7.3446126 -7.932571 4.221558 6.9691086 -15.348192 0.5923013 -2.7805893 -2.7069163 -5.937144 -0.24392731 -0.16633746 -17.591171 8.843777 -11.331264 -14.077695 -4.12408 -13.672984 -3.0008645 7.146098 2.7578316 4.873456 -7.733136 -12.475913 -0.5345872 -3.7568936 5.0128574 13.6762085 6.0162854 9.466013 -5.240546 9.618368 -2.3332984 13.312915 -7.5039268 0.8788143 1.1748607 -3.0379233 -14.757347 0.7627199 1.5487809 3.7198033 -5.8135605 9.2174835 8.115475 4.6050515 2.2100353 5.940642 3.7380073 1.5717924 2.8214302 0.04576996 -1.1017065 -6.2884674 -2.0691364 -7.983784 10.30978 12.052758 -9.225044 5.4853945 5.9453297 6.550866 -4.0605717 2.9364989 0.9891672 10.491456 -12.633082 -1.1051302 -6.085582 -5.8538814 -7.570546 4.4428606 4.8773017 14.049988 -9.711323 -9.04742 -3.2268028 10.792003 6.8232813 -6.030874 1.6438818 6.334701 13.595503 -0.68080413 -3.490205 -2.2783206 -3.9967995 9.791114 -2.0530357 4.680405 1.376302 -0.966192 -9.034696 3.9460754 7.243469 -1.4496392 -7.5741224 -5.6993437 3.3662307 -1.9927188 -4.2198863 -2.506214 -1.7190872 8.543591 -8.276754 -5.176274 -11.311457 -1.6311436 7.309164 -7.218327 8.533901 5.179011 3.2060277 13.380753 5.0738373 -0.3022445 -13.509458 -2.4043632 8.901489 -13.941277 15.483019 13.735896 -1.1261829 4.836064 15.335326 0.19258742 -10.728252 9.86266 15.170053 -1.279324 -3.7272732 -1.0649619 20.675905 1.5794165 -5.2975283 -1.071163 3.783546 9.968297 21.608505 -18.853987 -9.300938 13.786909 -12.894855 2.8508816 8.573714 -4.0172715 -10.668852 5.333853 -2.9355803 3.0163882 16.643354 8.487204 10.593857 -9.93253 -10.692382 -0.9815864 -8.568535 -8.05059 3.9854908 -8.850679 24.449924 10.364456 -7.3958874 -4.0382004 -3.0016017 8.312662 7.518896 0.7838744 -0.6392317 -7.5013714 21.345562 12.163114 -18.033325 -16.15165 9.791609 -4.410552 -13.050203 -0.63559836 12.8807 5.991019 -7.2528405 0.07919037 7.1391516 6.0812516 18.032606 10.015385 3.4101717 -8.2465925 -6.5183263 1.9965304 7.646874 5.811911 2.156104 -4.890405 -8.964777 -9.347579 6.5593004 8.895267 -0.08814323 -4.648911 6.962456 2.4055865 8.805865 6.2242794 3.7671814 4.5907288 1.5898867 -2.581235 8.365146 5.7892604 -11.995974 0.7820466 6.765372 -2.1989584 1.2893602 -0.2872972 -10.029804 2.7180326 -21.684237 -1.5180888 -5.6385202 3.4628696 -9.932638 8.225498 1.0242931 12.038967 -10.181148 -6.379805 0.8636224 4.174763 6.4388623 -0.3878617 -1.2409267 -3.6603544 3.5190554 -1.4247352 -1.4895257 1.4229121 1.3009261 -7.166886 0.835889 -2.61867 -7.7979164 4.4948306 12.386421 7.8318586 -5.19936 5.2810955 -6.5034513 3.8870206 12.104708 -11.642335 2.58421 -3.5404215 -2.4608676 -10.912384 -6.2742004 -0.0533781 1.3920153 -3.2589755 8.785779 5.1142807 12.310061 -3.9331124 -4.2154784 0.23585063 3.9812286 10.734009 13.136441 -1.5341605 -1.5716462 1.0131239 -3.0612488 -3.913958 -11.643518 -7.406848 -1.73057 4.893958 12.982871 -5.668643 2.0420518 5.830833 10.37389 -0.50412554 19.07414 -7.017346 12.415456 -3.8727632 -4.111028 -17.843847 4.1341243 1.2216372 9.7684555 7.8686285	Amoxicilloyl polylysine is poly-L-lysine (n > 40) in which 50-70% of the epsilon-amino groups are substituted with amoxicilloyl groups. It is a random copolymer, a thiazolidinemonocarboxylic acid, a polypeptide and an amino acid amide. It derives from an amoxicillin.
100036	-1.1663123 5.6659904 -5.4140925 -2.4127302 -1.8145274 -7.510789 -4.7777834 3.020462 0.5329519 1.5193238 5.469444 -9.001874 0.3525088 9.2402935 2.6772823 -2.8246584 6.22701 2.6683402 -11.33008 2.8857129 -3.2016125 -6.528831 -0.7078047 -5.006891 1.2768028 0.35017464 0.019955501 10.196396 -2.6762967 -5.0448194 -1.0657427 -1.580595 3.8417668 5.51144 2.7244256 3.7623463 -1.0977901 2.0918908 0.90140563 -0.32466525 -1.4487101 0.58026993 0.50264436 -8.61412 -1.1025383 -4.381118 6.015831 -3.7109663 0.9188535 5.4931865 6.417326 0.5465483 3.753715 6.114877 -2.072124 3.1926575 -5.340563 -5.689142 -2.6231446 -1.705409 -1.5624285 -0.6999698 -3.5639637 1.5613778 -3.1363847 0.2787525 3.712933 7.075337 -2.8784947 6.6422844 3.8959067 -0.52227294 -1.9507408 -1.5538664 -0.03258998 -6.2205715 -7.117138 11.334157 10.540021 11.916142 0.052324474 -6.4205723 -0.1424366 3.0659146 1.1939441 -1.3358076 0.27284962 -4.062339 9.50993 -5.914959 -1.6086311 -3.5178945 -2.541167 0.69710654 -1.5872221 3.2846534 1.6113544 0.54029673 -4.5434747 0.1885556 -0.5838149 -8.959152 -10.407744 -1.657881 7.385162 0.17504908 -0.58013755 -4.017466 0.7272559 -0.05674115 -4.5839043 -3.2528346 -3.334701 -1.5455022 8.805238 -3.0063257 2.6029727 -2.947841 4.376192 8.053361 5.19369 -0.6376923 -8.26122 -2.9190671 9.117731 -8.068261 9.026802 4.9509244 -2.9318025 4.6312747 5.9893913 0.31077626 -9.14656 0.8557704 13.36602 4.763375 0.6162493 -0.97448593 4.956953 10.506578 -3.8711615 -3.883469 -2.6803076 5.9524174 9.365627 -5.0512486 -4.53275 2.789161 -8.53009 0.24273542 9.677979 -3.5601344 -17.687387 2.7318687 -2.7814822 -0.21149239 9.17901 1.7326314 -1.0326648 -8.698881 -3.5902958 2.2435179 -4.3637204 -4.338514 6.6906333 -5.229493 13.470936 5.4673705 -3.8738961 -6.483038 -2.8388336 1.3291781 7.113816 -2.9734292 0.37268156 -2.8704658 4.431106 2.590073 -2.4732893 4.7010493 4.198719 -1.5791786 -9.386267 -4.9875484 3.2680864 -2.91229 -6.7337446 5.397764 1.6790943 0.89417166 4.751438 2.7597964 2.2131345 -0.12613004 -9.388892 -0.19773519 6.1550837 -1.6946291 -0.28159088 -0.112926014 -0.3348919 -11.304165 2.3333428 5.913911 0.49157447 1.3878685 0.28202194 -4.411578 5.464841 1.6200972 1.2090313 9.021972 1.7922479 -0.47076327 4.4918427 1.0388051 -0.31632945 1.8127875 -0.63758224 -2.5466206 2.8825793 -9.463768 -4.7375436 0.484761 -8.376194 -3.526908 5.3869143 -5.9550343 0.06664629 -5.380012 5.288061 7.508358 3.4395044 -2.865718 -2.2715802 1.0832148 1.2407458 -0.861929 1.8806046 -5.0454016 -1.0543697 -9.246166 -9.513948 0.48920956 0.90087765 -5.6286 4.7175045 0.08896186 -2.374125 -1.1060593 6.5767465 7.2671895 0.9584589 1.7655115 -1.5483472 1.3219241 6.0216675 -7.310889 1.0086278 -7.207957 0.032485574 -8.279463 -6.09363 3.9244304 -6.067094 0.5545066 2.3424082 1.9659678 2.91683 3.9059973 1.4377941 -0.90618795 1.656837 10.859121 9.162008 -0.9454712 4.42608 3.8066201 0.5036604 -3.3948536 -12.794503 -8.016576 -5.5211987 6.2189255 7.508806 -7.568145 0.44260392 -0.20823705 9.648176 0.065604754 0.71639097 -0.45297566 9.606484 -1.5219135 1.8623824 -8.199861 6.453129 -2.2661693 2.265491 8.943168	Ekatetrone is an organic heterotetracyclic compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted at position 2 and 3 by 3-amino-1-hydroxy-3-oxopropyl and carboxymethyl groups, respectively, in which the hydroxy group beta- to the carboxamide has undergone formal condensation with the carboxy group to give the corresponding delta-lactone. Isolated from various strains of Kitasatospora aureofaciens (Streptomyces aureofaciens), it inhibits the growth of Ehrlich ascites carcinoma in vitro. It has a role as a bacterial metabolite and an antineoplastic agent. It is an anthraquinone, a delta-lactone, a primary carboxamide, an organic heterotetracyclic compound and a member of phenols.
12128785	0.8990272 5.56211 -3.4684505 -1.9053818 -1.716854 -4.602373 -8.503208 -1.0386194 1.5532266 1.5587939 4.697492 -3.9527867 -1.3393216 11.344849 -2.1860328 -2.679324 12.45214 -1.624588 -11.884817 5.5101585 -4.8844066 -6.1465883 0.15035486 -6.7442856 -7.1508307 -1.1047602 4.215775 9.267747 2.7121205 -0.015486151 -0.52421653 1.9896191 2.8005924 8.0485525 3.9695377 1.1188809 7.111534 2.0868921 -2.8592386 -4.5359397 -2.246089 2.1530094 3.1964958 -10.197438 -4.4537673 -5.6214375 0.106900245 -4.7523417 3.27444 1.1199454 6.441485 1.6233122 4.896116 4.677 -1.7135352 5.9265165 0.88930565 -6.2312 -3.0278735 -4.2824683 2.9933538 -1.661934 -3.1724565 6.990594 0.9604838 -0.4958179 5.531473 3.9464693 6.10991 2.398471 -1.3002783 3.6133773 -6.6622143 -1.0360347 -3.3060327 -5.0476913 -1.074151 9.528242 10.488804 4.0985065 1.7951255 -3.325695 -1.9863997 0.8752944 3.7187197 -4.780416 -0.75893724 2.2044065 14.506863 -3.9874609 -6.2713175 -5.338843 4.9642563 -1.3507873 -3.5466752 2.6253028 5.456818 -1.0806971 -2.2427077 2.8506846 9.293246 -9.462174 -4.73552 -3.7392883 -1.1361737 8.377838 1.9564483 -0.5310768 -2.499644 6.019182 -4.8223076 3.0286303 -3.6660748 -4.256502 -0.27062252 -7.447177 -3.6427562 1.5880319 1.5425539 5.1684127 8.342278 -4.8538723 -4.2857814 -1.9222625 4.2512875 -10.961502 12.762044 2.6590369 -1.9828706 7.223654 9.237431 -3.3053508 -10.770645 7.398285 14.382667 5.915882 0.6454805 1.7069082 7.425673 6.8188396 -2.566913 2.4817154 -2.2480302 4.654069 6.5323772 -17.455097 -5.6446466 5.556488 -7.2435546 0.878986 -0.70697117 -4.132597 -7.4908657 5.205254 -2.8412142 -1.6098531 9.239447 9.164423 4.623562 -8.07147 -6.8787003 1.483382 -0.12515557 -5.054009 -1.755383 -3.4055343 13.366686 2.4673882 -5.7945833 0.7738882 0.4601832 3.2034214 10.319639 1.3255206 2.590293 -7.332104 6.1929893 0.23759706 -1.2591131 2.7683496 5.6155705 2.5499513 -5.893895 -5.932884 7.688243 -0.37246168 -9.319578 4.209807 6.407307 3.6412647 8.026367 5.154953 1.3588612 -6.149609 2.657302 -3.8082895 5.016271 -3.2864437 -0.24940304 5.665128 0.66761273 0.48288578 -0.3321335 4.8704085 -3.4268653 0.636283 -1.3479857 -1.3402708 6.124435 1.8000042 -5.421512 6.2533755 4.885417 -2.2081113 7.346538 1.2217191 -3.192824 0.26521045 -3.2013443 1.9244037 4.6849356 -4.171519 -8.214929 2.3935328 -8.389233 -2.0855231 3.5248501 -1.2164001 3.3963253 -0.96008813 5.425219 11.065212 1.6402501 -7.557492 -0.10066247 4.8144727 1.9782374 0.84983945 -1.5745422 -2.340759 0.5324038 0.39066792 -5.239361 5.661781 -0.17394981 -2.6224675 5.61658 5.2944527 -4.775916 -2.2792559 1.1626326 3.251395 2.3878598 -1.829067 -4.701808 0.95270365 6.957123 -7.4833217 4.5847 -4.7451515 -3.946257 -2.9170146 -2.7153196 2.3940415 -4.424043 -2.3213277 2.0076115 0.39164227 0.19405001 -2.3196025 4.5271163 -0.2763793 6.477518 6.4615655 9.3790045 -0.08175601 -0.97985435 2.7066896 -0.11451498 -1.1000438 -10.67252 2.1727533 -7.111284 3.4841526 1.2658148 1.707479 -1.7487202 -2.9133732 1.9232129 1.2119881 4.7439837 2.917141 9.660735 0.34146613 3.487884 -9.047175 4.459045 5.1854453 1.4364476 6.84919	Epsilon-metofluthrin is a carboxylic ester obtained by formal condensation between the carboxy group of (1R,3R)-2,2-dimethyl-3-[(1Z)-prop-1-en-1-yl]cyclopropane-1-carboxylic acid with the benzylic hydroxy group of [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methanol. It has a role as a pyrethroid ester insecticide and an agrochemical. It is a carboxylic ester, a member of cyclopropanes, an organofluorine insecticide, an ether and a tetrafluorobenzene.
52925046	6.144024 12.024944 3.771802 -10.773346 6.225692 -10.810297 -6.165345 10.919435 -8.131853 6.5152593 12.154778 -13.776193 2.5588486 -3.9542093 -3.207164 -6.2171907 -1.205177 11.125524 -19.161072 0.72481436 -10.128865 -5.9513874 -0.80004936 -22.1875 -6.553045 12.383302 -0.9705654 16.693594 -10.945822 -10.258517 1.774696 -7.4853263 -2.7930515 10.262696 14.762466 9.558282 -8.342525 24.976057 -3.662864 9.527718 -4.781315 -14.872456 -3.3713 -6.887668 -19.555992 -0.22919929 -3.529574 5.9984317 -1.0982633 10.470338 14.174263 6.1822214 10.458111 9.665852 9.405389 -14.501844 2.9357657 -3.3563702 -1.2958757 -8.214981 -3.773428 -18.696232 4.4889383 23.932568 9.966745 1.6487535 -0.0832524 -3.7193942 8.740034 -2.6896162 0.31660345 -1.2583345 -10.945131 11.77684 -4.0568705 2.6884286 -5.112593 13.22819 3.4873688 4.204325 -11.85577 -2.9821513 0.6085108 12.288541 2.6554856 -0.55314535 8.53349 7.0906167 24.046638 -12.032077 3.7932315 10.399967 10.699919 -3.0014849 -1.9834896 -1.9520391 5.8456903 -2.9042535 12.613806 13.5824995 11.810772 10.224285 -9.227913 -1.8166777 -16.404814 7.759489 5.4257307 0.6292858 6.931915 18.918962 -10.009636 7.8111954 -16.17974 -2.445664 4.022584 0.06219098 -5.7559447 5.3748026 12.063444 15.375933 22.18509 6.2651396 -15.171013 -0.833821 8.610763 -29.016115 16.690496 21.193653 2.5684543 14.586867 20.976175 -12.6127825 -8.425812 10.691074 15.589909 -4.3511806 8.729533 6.0222154 24.958523 2.2697892 -11.188957 1.6793257 0.23675725 8.762711 21.855755 -27.600105 -8.823084 23.758032 -17.37094 3.2297235 7.910662 1.6251954 -13.397403 4.426477 -10.252363 8.588415 12.542933 21.874142 28.046543 -2.8359935 -18.477125 3.496553 -13.823091 -12.95772 14.58137 0.60634637 13.6687975 16.402777 -9.931795 13.064607 10.160633 16.862898 -1.7206699 0.2562797 -4.7965126 -2.71885 27.485659 8.452955 -19.890633 -21.943134 1.3826604 2.8246658 -8.656851 0.6329421 14.365107 9.300055 -2.0479136 0.32399163 9.800389 13.936472 5.428507 24.83492 -3.4584813 -2.378527 -1.8080543 3.6635609 2.6449134 11.548366 7.2542276 2.9631333 -14.473422 -2.764463 7.8911495 7.5009494 5.7282243 -11.184839 0.5477639 -0.48238784 0.18002416 3.3541267 -8.623478 -2.2178757 8.467234 -15.908537 -1.0063514 -0.3907969 -10.955118 -2.35269 18.215141 -5.5123653 -7.303005 9.365839 -9.226169 9.338542 -33.001442 2.0383213 -11.2069435 -0.21746498 -10.488393 11.816085 1.8290188 6.2580094 -9.933738 -9.126957 1.9742645 1.7286431 23.254465 -0.20918319 -9.00418 0.41476 -0.775877 -4.2420526 6.8153143 -5.465014 8.048274 5.149136 3.8437452 -5.261892 -5.3908076 14.178523 10.318586 -1.8008763 -1.0890875 1.8918304 3.593683 -4.058243 9.835914 -17.197018 -12.178896 -6.6233025 4.19347 -9.867643 -0.37637272 -8.934224 14.197788 -1.8524791 2.4976954 -10.741052 13.1680155 -6.6466556 -9.678665 -4.7713885 4.7365003 0.67268884 4.5803313 23.174559 -7.6271896 -12.222877 13.084273 -5.9849463 -6.07295 -4.436555 -8.200127 -4.8910127 16.630955 5.8025966 4.236516 -4.7706356 10.712914 7.897071 14.479399 3.5119622 11.547918 -2.045277 9.090419 -12.862419 6.5104346 0.6221179 6.429189 10.531506	1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl group are specified as (Z)-hexadec-1-enyl and hexadecanoyl (palmitoyl) respectively. It is a tautomer of a 1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
51589943	1.032075 1.9120921 2.4690747 -3.5365133 0.018488225 -3.0899918 -1.7322156 3.3009286 -2.2810955 2.943151 3.1514983 -2.0705647 1.219917 -2.2368524 -0.5681325 -3.618246 -0.49843872 -0.052695565 -2.7405314 1.9176333 -5.0667925 -4.180331 -4.9058127 -5.792239 -1.3156424 4.6876903 3.0623112 3.420412 -1.9927771 -4.0501647 -2.1384125 -5.031619 0.5389831 2.872233 1.4471005 2.033142 0.8756787 5.092183 -0.8641486 5.9178514 -3.969276 -3.778652 0.62613964 0.46603012 -2.7222078 1.5131761 1.4324515 -0.9465954 -2.2708325 2.001716 3.9960895 0.7699759 2.9178705 3.6816685 3.0188015 -0.736322 2.9998815 0.24700664 -1.6375984 -0.6384257 1.041989 -0.8474002 1.1888335 1.0057887 0.9613026 0.24884805 1.4685131 -1.0968132 1.4796231 -0.3605587 2.5546942 1.6355653 -3.0862107 -0.4536478 -2.7871048 -1.2312474 -1.0273939 -0.8377236 0.62189937 1.7457588 -2.3510895 -4.079626 -1.8244387 1.0138233 0.6767873 -2.099233 -1.5310476 3.0015364 1.4072597 1.4666023 -0.72266954 1.4284445 0.20562682 1.3964001 -1.0443598 1.4243424 0.84521663 -1.2337155 -0.34123006 0.5731705 2.572835 0.13183884 -3.4402313 -2.2481778 -2.8616683 -0.4114738 -0.6661717 -1.3325338 1.7242111 2.4834707 -2.2454536 -1.0971282 -3.0515037 0.91289127 2.7559488 -0.7470092 1.7981524 -1.2023196 0.26257104 2.8499343 4.7593575 -1.2944769 -2.2111075 -1.2682914 0.08166969 -4.089099 2.8363912 2.5191278 0.2969895 2.0313044 3.9760928 -1.7507637 -1.7893265 1.717809 2.3992562 0.7092705 0.57801825 -1.0569019 7.521739 0.18192112 -1.2321638 -0.79930985 1.1655695 4.175315 3.225975 -5.460107 -0.10956727 3.2120833 -1.6637721 1.4179245 1.1203603 0.6698425 -2.8464656 -1.2942551 -0.18419722 0.40172797 5.5943623 1.7049143 2.6830013 0.40197763 -5.5365725 1.1975768 -1.723275 -3.8934085 3.0022333 -3.758996 1.8050537 2.3167326 -3.4208224 1.1521349 -0.6099696 1.053716 1.1033441 0.092762865 0.7402054 -1.0605109 3.4804206 3.8173764 -3.1489162 -5.980897 4.190788 -0.48031244 -1.917845 1.2367421 1.8952936 0.21943459 -1.0731959 1.2076532 1.7221297 3.1775644 3.092656 4.9830456 -1.0280454 1.2199018 -4.155956 1.5778483 1.5424275 1.861199 1.2951665 -2.0388572 -4.248149 -1.9565283 2.7772388 4.714937 -2.0967865 -2.271923 0.88355607 2.819655 1.3438432 2.7545993 -1.5500431 0.23788245 0.37265044 -2.7521753 2.1800802 -1.4328578 -4.8121414 -2.5817332 1.6324346 0.7297042 1.5029612 1.3298365 -3.040499 3.1606646 -4.504976 -1.0948472 0.95341635 1.5808245 -2.692961 0.7158521 -2.4243202 0.5028663 -2.8967094 -1.3053843 2.8668232 -0.31613138 3.8489504 -0.8857897 0.39817062 2.123641 3.245079 0.5089492 -1.0594996 -0.9492007 3.2408783 -2.0273938 0.54619884 1.55147 -2.2415416 1.4878285 5.027508 2.168856 0.53601265 2.0222914 -2.1061592 -1.8130946 3.4769876 -3.5521336 0.18440247 -2.2370188 3.4528232 -2.997522 0.52092874 -1.9367726 -0.1581624 1.7190642 0.77576995 0.61866033 4.0818114 -1.4303638 -0.9216986 1.1695077 4.3574944 4.0356503 3.4169452 -1.1468259 1.3165444 -1.0059737 -2.1648576 -0.01533556 -2.1469443 -1.5147302 -2.539172 -2.5106015 5.845135 -0.82005715 0.8866997 0.4071003 2.367825 -1.112139 7.2576566 0.30964386 2.7008526 -2.4066346 -0.42202145 -3.6571014 -0.5459167 -0.048094153 4.8209796 1.2764862	Ethylenediaminediacetate(1-) is a dicarboxylic acid anion that is the conjugate base of ethylenediaminediacetic acid. It is a conjugate base of an ethylenediaminediacetic acid.
9827599	0.46605706 8.917117 -3.393341 -5.613046 -1.479273 -9.55442 -9.289942 5.816365 -4.55936 3.364663 10.260329 -10.846 4.0659523 11.820526 5.334579 -2.2021346 6.961499 2.0708063 -17.075811 8.088491 -8.930971 -8.541846 -1.5999289 -12.935175 -2.2281902 2.1837645 2.9395165 15.326751 -6.1725507 -6.6981025 -0.12669797 -3.6834056 4.963833 9.467295 5.7580056 8.362143 2.8860302 6.453614 -1.1237005 0.99092263 -3.4228513 1.3448935 1.5271276 -8.275034 -2.5396154 -1.8160006 8.19119 -3.9475014 -0.55259496 8.368327 8.612675 0.12888828 3.4256048 6.1860685 -0.41989088 -0.37982255 -3.0345314 -2.5996518 -3.8369164 -3.1004767 -2.5604072 -1.6680566 0.5120672 6.4363823 -1.6438894 0.93553686 0.38327217 3.6127994 0.39862314 1.6657076 4.2695 4.8686466 -5.3914194 -1.2197579 -2.2431986 -3.2139907 -9.393541 10.7108135 12.375352 12.171647 -1.610147 -5.59501 0.15272254 4.329253 0.37701073 -4.31273 -1.9795034 -2.4281366 13.896309 -5.6224537 -0.890571 -4.66797 0.00669308 2.7143226 1.0723057 4.419659 -0.82182133 -1.0350401 -8.108121 0.7904724 0.38766524 -8.022239 -12.5444355 -4.260366 5.616584 1.8458445 -1.0980268 -5.1097875 0.40845084 4.0891676 -5.1635456 -6.8677864 -7.018357 -4.513433 10.921279 -6.527846 3.9843378 5.3580303 3.8437028 12.405168 6.2443466 -1.2416892 -6.6653485 -3.146443 11.632263 -10.399075 11.901509 9.613606 -3.7637389 7.325174 9.717896 -0.031304494 -15.668217 4.6078243 15.533443 4.1264877 -0.98390156 -3.1661935 11.117278 12.090726 -4.532879 -2.1831868 -1.3994642 7.4854636 10.364432 -14.106884 -5.6924086 4.844361 -9.874897 4.0646615 6.2516727 -3.3343601 -19.262995 2.9286299 -1.4367955 -0.86693203 9.9627495 2.989526 4.5517697 -11.209861 -7.2739444 1.1103518 -5.931979 -8.50984 7.3741293 -6.666312 13.277503 8.903271 -5.0824375 -3.2672484 -2.8193722 5.4655395 7.347632 -2.0250933 0.39705142 -1.4781845 7.889452 4.9417086 -6.41209 -0.63933283 9.228457 -4.028831 -10.7720995 -0.89155865 8.844828 -2.322301 -8.379798 2.853909 -1.4280059 2.358745 9.704389 4.034491 1.3713865 -1.6551766 -5.5730915 1.4937897 7.423285 -2.3137279 -0.330491 -1.8807836 2.8603492 -10.324951 5.5815506 4.472197 -0.41221908 1.6268258 1.2498765 -4.05565 8.485366 2.79936 -1.7747056 9.626387 4.942836 -0.46865398 8.5955515 2.3804536 -4.1697216 0.58450675 -0.08579669 -3.8369586 3.331277 -5.582348 -10.1962805 1.0967827 -11.921102 -0.07594964 3.6947877 -1.7804233 1.0067834 -3.5826635 3.5994308 9.650159 1.3649662 -4.7477474 -2.5057116 -0.07804152 1.8936983 0.1675486 -1.5235177 -2.2328153 0.90696543 -8.075492 -4.1388283 -0.71779966 1.8172343 -2.4778585 3.581615 0.85737616 -4.112101 3.611862 6.8440256 7.64479 3.8316212 1.9034677 -5.757738 -3.5580218 8.991706 -8.191814 1.1412084 -8.394574 0.07567984 -5.838522 -9.253914 2.7716796 -10.9481945 1.992901 4.543073 -0.613899 4.8768744 2.1823068 3.2432714 -3.135012 0.29514927 12.523997 10.819827 -3.5558546 2.6122875 3.3717234 -0.015700132 -3.5871143 -13.249106 -6.562024 -5.459446 7.0788293 6.7153974 -5.6740465 2.9950507 -0.66547924 9.959463 1.755449 3.6309688 -0.31732374 10.288867 -6.1475534 -0.3432961 -8.788578 2.4411743 -1.0823487 4.676069 7.5030475	Indacaterol maleate is a maleate salt obtained by reaction of indacaterol with one equivalent of maleic acid. Used for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains an indacaterol(1+).
70679153	2.4994116 11.5527115 5.022602 -15.853224 3.2421327 -20.97823 -4.257349 10.678599 -5.391038 6.6040225 9.571089 -21.964771 -3.9222806 -2.0010107 -2.2702475 -7.7695136 -4.0997157 4.1155906 -28.653753 4.265576 -17.004797 -15.274103 -5.5512996 -28.252922 -10.192 16.769756 3.7565234 17.687365 -10.585425 -13.452318 4.5145383 -10.516563 -1.8611988 15.947037 20.84896 12.722751 -12.944618 29.14595 -6.981259 15.191679 -10.119766 -17.102268 -3.190889 -3.5273857 -21.125557 -0.9662557 -5.3615313 10.502112 -1.6637106 24.027815 16.781906 6.767022 14.286956 10.2507305 16.768305 -12.583427 4.7419777 3.4467614 -0.17424467 -7.3354774 -3.5781095 -26.160131 7.169663 26.587013 8.036698 1.1704562 2.4824502 -0.22356117 1.9225677 -6.841762 -0.6239154 1.4396808 -13.47546 13.064017 -5.7949767 -1.520222 -9.272882 14.947736 1.9322547 6.032199 -18.56417 -6.793731 -0.8287445 14.603899 7.852734 -5.069651 13.327055 8.419409 28.475702 -11.330335 3.445993 8.818158 8.833203 -1.9498848 2.6835957 -0.77690494 4.09852 2.8114066 6.6819882 15.34041 15.027519 9.966554 -15.347261 -3.6684868 -9.740126 8.849695 -0.6214878 8.711383 6.4168906 18.493986 -13.069701 9.414138 -13.811254 -3.6318855 10.185346 -8.175727 -5.5227103 10.761712 16.44473 22.880129 25.367882 11.354659 -21.532698 -1.3492013 8.497799 -34.592438 20.395433 26.525898 -4.5193114 12.891798 23.791868 -9.631797 -13.461977 14.563946 22.222736 -5.0681615 8.841764 3.7033575 33.396828 1.0421368 -18.09383 1.03644 3.4837391 12.5857525 31.296398 -33.019398 -12.651129 25.776657 -20.852268 3.0563753 10.244811 0.19746771 -17.902927 9.624727 -9.023399 8.69625 18.748991 23.88967 34.601154 -2.9545975 -24.632748 4.3871756 -13.977786 -16.708792 16.40325 2.5903628 25.575132 17.812157 -11.124642 13.576118 8.392944 24.153461 0.35076806 -1.6328833 -7.522697 -2.680517 32.790855 18.78133 -28.64507 -31.304564 -1.7252346 2.9445758 -14.280675 4.855884 15.39036 7.6111884 -1.249953 -1.9816399 13.738603 19.599606 8.713801 26.787977 -5.8599577 -1.0282898 -0.16801503 6.133722 1.59656 14.646811 10.441045 2.4757853 -11.642848 -1.0313698 9.625032 12.419905 6.766056 -16.247828 -0.003981039 1.5682458 1.7604488 4.3151274 -2.9824455 -4.722548 4.5205817 -17.296156 -4.19914 4.3983335 -15.861885 -0.8920489 18.88522 -11.162725 -7.816484 9.081402 -8.244121 12.229586 -36.382877 -0.7163205 -14.444296 2.8569498 -13.032296 19.594456 -0.15645908 5.3649793 -11.053189 -6.9485126 3.204413 -1.9550039 25.003853 1.7128026 -14.087458 -0.44613498 -4.059286 -6.718703 7.049849 -6.294462 14.435873 9.053788 2.9869208 -9.404874 -9.358418 13.377543 13.400371 0.8161121 -4.221351 10.398108 4.3631463 -2.59736 11.294375 -20.311577 -15.265978 -2.940616 0.97896665 -13.084619 -0.24845326 -7.552664 11.465829 -0.9963913 6.0710125 -9.250507 19.7043 -8.48336 -8.037249 -8.45894 -1.4971143 4.02839 12.272234 27.150558 -7.780566 -10.477476 16.137846 -5.103753 -9.962168 -3.2896214 -4.971452 -2.3473368 24.603228 3.8073223 -2.3323214 -0.93665373 18.580936 12.697764 17.979033 2.907627 21.314482 -5.3574014 5.9352565 -22.801868 7.822636 -2.2201493 12.446786 11.894091	N-(2-hydroxyhexacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
5460044	-1.8584616 6.133238 2.1509817 -3.5909748 -3.0600095 -7.158922 -3.2426116 1.2162309 -0.91528475 0.9630039 3.5402343 -5.6163692 -3.1471815 2.4998116 -0.21554619 0.660269 -0.75146645 -1.9312615 -9.308567 3.4906712 -5.2740126 -4.7875376 -1.9197352 -4.1678834 -1.8843522 2.6663086 1.5541561 2.4525661 -1.1550417 -5.768627 1.8022113 -3.9423735 -2.0764163 3.3061278 4.858164 3.396349 -2.2459593 4.1858873 -3.1232746 1.5545924 -3.2753844 -1.3611789 -1.464252 -1.8413349 -2.5059042 1.3065779 -0.26365364 4.1297464 -1.6771791 6.3578744 3.5404425 1.105486 2.2687776 1.2694622 2.6238983 0.27721524 2.9399676 3.5811627 -1.8687906 -2.5129473 0.087862074 -5.1311774 4.886523 4.4933605 -1.2816298 -0.68681073 3.507817 0.2719337 -2.6801252 0.6105507 0.7622087 4.3137517 -2.4479754 0.5903444 -3.1610827 -0.18229316 -2.6860237 2.2893412 0.841028 1.9147258 -3.147434 -2.8812969 0.40838557 1.752131 2.668978 -3.7692256 4.1342683 3.2508187 6.465668 0.33018047 -0.41820574 -3.8861961 -0.45531407 0.60887766 2.7660828 4.1878214 -0.28274977 2.29367 -2.4056659 0.60663706 3.554616 0.4220582 -3.7109354 -3.9424493 1.048616 -3.201676 -3.4597619 6.1160836 0.08037727 -0.15229446 -1.7032113 -3.4119363 -2.781326 -1.7538536 3.519373 -2.408025 -3.7162075 2.5391529 2.3923159 3.4712224 2.0655959 3.2718675 -5.9486227 0.40930796 0.88848066 -1.778267 3.4780226 6.273448 -3.0805418 1.2307291 2.0390053 3.1943517 -3.5727844 2.5397546 5.8466864 -1.5502197 -1.57054 -0.59114677 8.386399 0.18301421 -3.6967468 -0.7255467 0.83463573 3.1526687 6.6003647 -5.9686017 -0.76123154 3.2256107 -1.8865374 1.443711 1.2827795 0.25215355 -6.91898 2.0808525 1.4496334 1.412086 4.0900555 4.1822 5.7568917 -1.8752323 -3.4350326 -0.45965296 -1.6243818 -2.7507622 1.887727 1.1792855 7.2172294 -1.3552887 -0.45484564 3.9186954 0.5327381 5.205202 2.091129 -2.7482567 -3.304168 1.5007939 7.2027946 6.793516 -3.0786383 -5.5810957 -2.9684749 -1.6109238 -5.146563 2.6113315 2.2107847 -0.53652066 1.5909238 -0.12580517 3.5355396 2.496159 2.464013 3.923442 0.1296157 -0.78401977 1.689657 2.413653 1.7945046 1.7859727 -0.24983472 -1.2726213 0.66994697 2.1406941 2.9571128 1.8339269 3.9199774 -0.7487157 -2.4125514 -0.426718 1.3019981 0.40793115 4.460728 -0.8762011 -0.60733896 1.4507608 -1.9343855 2.954381 -2.1368828 1.0973412 4.07479 -2.9524994 -1.1421235 0.412273 1.1080031 3.7429614 -4.332029 -0.96972525 -2.427042 2.8647966 -3.0703292 3.4277413 0.7384206 1.6152263 -0.98065394 0.63045156 2.7897782 -4.104273 1.8267667 1.0039648 -4.6918306 -2.5686774 -0.48226798 -1.1256361 1.5993031 -1.7922037 6.7950826 2.0204477 -2.9294486 -1.4050072 -1.0836235 2.4758034 3.8510768 2.2000852 0.21838298 3.8108668 1.22572 -2.6052313 1.6379875 -2.5057807 -1.9030511 2.6290956 1.505579 -2.5825984 0.44764727 -0.42595965 0.5429124 1.1768966 2.5825062 0.23129845 4.237443 -3.419449 2.399959 -0.6106174 -4.744329 -1.2024152 6.5108833 6.5757165 -1.4468699 -3.6292605 1.2389688 1.0380676 -0.58695364 1.1612589 1.0101612 1.2671839 7.3178797 -1.3051744 -2.4997396 1.2341341 5.3409123 2.346831 2.1753519 -1.2569926 6.6640854 -6.2516565 -0.93201053 -6.166063 -3.241462 0.33597016 2.9662282 2.5884974	L-iditol is the L-enantiomer of iditol. It has a role as a fungal metabolite and a human metabolite. It is an enantiomer of a D-iditol.
52921685	2.2451227 11.841382 -3.345131 -22.525602 -9.044322 -16.292141 -6.1324368 13.388246 -3.5234294 22.046408 19.024765 -14.009674 11.710338 10.184852 11.319162 -19.252487 13.109643 -0.8300681 -39.88908 -9.972256 -3.9255702 -22.247732 -16.34489 -24.734367 -15.236074 -0.987437 8.067923 43.522167 -13.117931 -20.50838 -3.8398962 -2.4058154 6.698677 10.045787 32.285065 12.785015 -1.979099 17.83694 0.6206131 0.76080793 8.143498 -6.279911 -1.305448 -20.239447 -23.63046 9.05458 1.2138503 6.314676 -4.354845 17.96049 25.080719 -11.311538 26.95599 22.644064 23.15918 -9.551487 -9.546146 -3.5564876 -7.0808806 -18.243176 16.129183 -19.113306 4.333062 29.595448 -12.61468 10.857018 10.843994 -8.025221 22.513887 -4.537015 13.128998 13.119801 -36.933693 8.177659 -8.651117 0.21253017 -26.523823 10.319085 11.260049 -10.310672 -21.75085 -3.8726227 -10.515452 11.240675 6.5145884 -1.4771099 9.377731 -3.5769773 21.623093 -7.2884946 -4.896582 10.440199 24.306112 5.3050537 -5.0078263 -0.92995286 21.489408 0.51972574 12.95578 -5.0125017 14.808392 -0.38876608 -24.174427 -11.442909 -10.533275 11.630119 -3.5814335 -6.780101 16.202513 17.506851 -16.007547 7.3949165 -28.13243 -3.6603162 0.44660783 -11.747459 -12.839086 9.7724695 19.513891 32.2785 28.614637 4.590629 14.110544 9.5688715 8.620976 -48.426456 32.087906 28.48325 -8.852124 28.152466 16.19173 -3.2080076 -30.946625 23.297764 32.23 -4.79143 1.9703913 7.0741754 54.322422 28.998964 -19.22044 -0.8736342 -4.096623 20.342804 25.29908 -62.058704 -8.077287 19.493279 -41.667637 5.3003073 -9.908659 1.8269 -44.09652 17.141224 11.028161 -3.4197555 23.256037 36.469254 49.013493 -18.536171 -44.02639 11.9784565 -13.357073 -23.585972 11.202873 -5.331657 15.1859865 29.961163 -26.460974 6.9457927 16.371151 33.24501 -0.2550736 9.057441 -17.309301 -10.50917 37.970924 28.52767 -12.819962 -17.257843 -4.139464 2.6325288 -23.571959 -2.570479 21.187357 6.3091683 -11.313776 -0.3736384 2.74333 5.916258 4.712846 37.485424 13.075854 -7.977682 1.8406596 5.5021377 19.688656 1.8556765 4.5333867 12.700877 -6.8145943 -0.7915381 15.856981 21.423296 0.092057586 -4.765732 6.3825507 -8.561017 9.577056 6.903649 -15.938399 7.024761 -1.9571345 -24.006678 7.074069 -3.4311466 6.599786 -2.1544995 25.711952 -5.716699 -2.4405427 23.971807 -19.724674 15.157631 -34.30419 10.453778 -13.608738 7.6061797 -0.5902617 9.515286 2.2218642 8.631479 -11.433463 -16.49174 8.890943 4.0227914 15.950884 -16.375658 -17.113249 -23.459326 -3.5247624 10.716726 0.2579653 -13.725548 0.20881177 10.126622 0.946609 -2.2720027 -9.2947235 20.173609 10.406677 -0.80463713 0.81423426 6.1403604 6.812301 -2.9861348 14.164479 -22.143684 -10.112741 -5.603104 -6.187225 -28.097034 -10.153077 -1.9750053 5.267402 15.897624 12.176998 11.069819 17.175566 -9.2446 -12.603211 -5.7068434 14.751147 6.572524 8.2257395 25.016212 -2.8754892 -3.420139 14.444412 4.1713924 -24.812992 21.976574 -17.205408 -4.8672447 21.04989 -7.853398 -4.9568176 -8.333392 30.585339 19.749454 25.63827 6.6491094 20.493462 3.5704982 1.2456038 -22.229136 1.6756092 11.9480295 10.699379 8.784269	N-acetyl-D-fucosaminyl undecaprenyl diphosphate(2-) is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-fucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a N-acetyl-D-fucosaminyl undecaprenyl diphosphate.
5754	3.7469375 6.6367307 -1.914085 -1.9688568 -6.5319057 -7.8222957 -3.8966498 -1.8606825 3.5339236 9.065884 7.9558725 -6.001949 -2.567282 10.126559 2.7011847 2.0424113 11.673659 -2.4620323 -10.954924 6.685171 -5.44053 -11.533307 -9.641367 0.38560474 -7.6414576 1.6738778 -0.38547707 13.755961 0.14263043 -6.1866064 -0.3040218 -0.038933657 -0.4579518 5.7512326 9.723079 1.5082586 -2.4600203 6.1007085 -4.4275813 1.5674402 -7.17065 3.854774 11.1257305 -3.0125566 -0.1287839 -1.524107 2.1674676 -1.9055847 -4.4561534 5.0980034 6.0127473 -5.348249 4.2806683 -0.65631884 3.5434432 7.9755344 -1.1762574 6.9693356 -2.4080029 -0.09635862 6.460392 -5.373459 -4.090274 9.871111 -3.9285042 -2.2154188 3.443818 4.928366 1.3529782 -3.1061618 -3.8459554 2.3018737 -5.593159 0.14486992 6.420038 -4.992224 -1.9235268 9.752821 4.4450254 4.656106 -2.9630356 -4.056366 -1.3109396 7.234647 2.3391783 -7.1048117 5.180382 -2.4862573 12.974789 -4.6961403 4.880789 -1.3832681 -3.700946 2.4628482 -3.8067362 6.9664125 -0.039434105 0.9688797 -4.912304 -2.6383023 1.1143146 -9.60176 -10.023067 -1.159457 6.3020062 3.0035217 -6.7768087 -8.083748 -5.2936926 9.123219 -9.150503 2.370277 4.954665 -0.9621837 9.656288 -5.137242 -1.8537372 -1.4222089 4.5115533 7.0566154 1.7122519 3.5315857 -6.4412565 -3.2079258 8.292857 -10.334182 8.751151 5.7502365 -4.2317896 10.278243 3.0366678 3.002456 -11.3455305 2.618451 10.90891 5.017485 6.3051224 3.1909316 10.719985 8.170987 -6.325428 0.3984422 -0.059488717 5.1637435 1.4007612 -6.577594 -7.5834165 5.146802 -3.5301328 0.14150308 -3.0250847 -1.6004753 -8.186819 1.1910013 3.9260395 0.09300784 7.804494 4.3300447 5.949567 -3.4849203 -5.6543403 2.3639426 -8.312241 -3.5737562 -10.519398 -2.932717 10.743368 1.2567205 -8.000215 -2.6237202 0.5389865 3.9774964 2.7958074 0.31176844 -2.3983226 -3.0940204 2.2399707 8.959686 -2.1247685 3.9244788 -3.7635388 4.980443 -10.7301 -0.18141355 5.090742 -0.27177152 -4.082564 2.6161718 1.0841246 1.3885956 8.338966 6.3118205 6.799623 -5.8971677 2.0725658 2.7643337 10.08204 -0.39084205 0.52953327 2.0739598 2.1914062 -0.6355993 6.0033298 7.462971 6.578867 5.979862 4.3323007 -0.64620167 2.6311815 7.2617936 0.70760965 -0.20395382 -4.552067 -6.464228 4.3958945 1.2236508 -0.39383787 -3.598894 0.3439061 2.898172 4.331058 -4.5552897 -3.7024302 1.9787854 -1.143287 -7.3534393 -0.9255358 2.0675635 1.0935149 2.9708667 0.767533 -0.29121557 4.16078 -2.515714 0.8642116 3.671907 3.096189 -0.4243762 -2.5071232 -9.3902645 -4.9883547 -0.95008516 -5.6525474 3.5618014 -5.209383 -4.1178193 -0.1957843 5.4936724 -1.9625851 -4.2635894 4.06856 0.822928 -3.2767937 2.3770692 -0.40868345 5.8903346 4.128184 -2.2849538 2.7692482 2.21935 -7.6054273 -0.14555088 -3.7702777 1.1536894 -5.2494035 -5.500786 2.4908228 -2.3215492 4.333714 -3.672163 -0.5713182 0.6652965 -4.237318 8.350181 8.624677 0.011141539 -2.890996 -1.8963085 -2.7738388 -6.6695504 -9.888465 -4.353917 -0.6226281 1.2719066 0.87891316 -7.9093976 -10.212432 -0.2338695 9.128206 4.0500917 2.0804808 -3.2855566 13.042877 1.6009141 -3.191776 -10.2888565 3.1794689 -2.3919272 3.2794807 5.724614	Cortisol is a 17alpha-hydroxy-C21-steroid that is pregn-4-ene substituted by oxo groups at positions 3 and 20 and hydroxy groups at positions 11, 17 and 21. Cortisol is a corticosteroid hormone or glucocorticoid produced by zona fasciculata of the adrenal cortex, which is a part of the adrenal gland. It is usually referred to as the "stress hormone" as it is involved in response to stress and anxiety, controlled by corticotropin-releasing hormone (CRH). It increases blood pressure and blood sugar, and reduces immune responses It has a role as an anti-inflammatory drug, an anti-allergic agent, an anti-asthmatic drug, a human metabolite, a mouse metabolite and a drug allergen. It is a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a 17alpha-hydroxy-C21-steroid and a glucocorticoid. It derives from a hydride of a pregnane.
91847024	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076033 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.0562177 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.1068673 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.627506 11.929899 0.5018766 17.737722 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477346 -2.034885 2.149269 -8.80338 -8.832501 -6.0497727 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675826 2.2456665 -0.8849634 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127233 12.198043 5.784292 0.05041632 3.8765006 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763753 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465326 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275757 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.4190532 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.6887306 -0.17064294 10.499933 2.9981654 -2.3677132 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558532 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.3952419 -8.576842 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264683 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Alpha-D-Glcp-(1->2)-[beta-D-Glcp-(beta-1->3)]-D-Galp is a trisaccharide that is D-galactopyranose in which the hydroxy group at position 2 has been converted to the corresponding alpha-D-glucopyranoside, while that at position 1 has been converted into the corresponding beta-D-glucopyranoside. It is an oligosaccharide, a trisaccharide, an alpha-D-glucoside and a beta-D-glucoside.
72551504	10.3936825 29.634142 6.1522517 -15.710168 7.525162 -31.740715 -9.562288 19.012043 -8.354569 21.881008 29.980198 -25.33117 3.2831023 8.166984 6.818628 -12.568373 9.995473 9.853527 -48.51056 15.890289 -22.882029 -19.858555 -16.795671 -32.893105 -22.69378 17.85276 6.223824 33.24407 -14.843643 -20.754879 1.8310683 -8.290242 -1.7623969 22.102846 36.439873 18.566185 -0.41113546 36.84136 -2.4223363 12.599232 -11.367017 -15.403329 -8.354822 -9.474376 -33.05513 2.0925746 4.588215 4.3869004 -5.494802 19.100445 32.29599 8.741982 22.70322 19.28506 23.57476 -16.558186 1.8932987 0.544584 -6.502549 -19.3888 3.53687 -29.106491 11.068908 36.363907 3.5704057 -0.048034124 6.549418 0.769605 10.976304 -8.169073 4.3064036 2.725992 -25.778303 15.965448 -2.4736185 7.882235 -19.555323 21.660217 10.778081 9.345309 -17.170876 -8.443029 3.3124495 24.330492 5.999682 -4.1412635 13.799859 7.040627 34.482662 -22.661669 -0.14216189 5.5676565 19.738869 -1.2921621 -7.647102 -2.8647797 12.799552 -1.7326707 11.055821 13.630323 18.321836 14.022015 -20.11046 -3.2490487 -14.148586 7.2931595 1.782851 4.2944236 14.864066 34.833992 -25.27207 2.0226808 -27.8095 -8.604703 13.831512 -1.6808319 -12.532524 12.74117 23.659552 28.365849 38.400253 2.6019359 -26.42008 0.58153987 23.11915 -48.705856 41.07079 35.219242 -9.378567 34.339123 30.228844 -12.6275015 -23.52003 23.669806 38.314255 -7.5428324 14.971918 2.3418095 44.92616 18.23591 -9.629915 -4.828419 8.759978 23.642336 42.353092 -46.060043 -13.782654 42.66051 -36.562485 3.2239914 17.786375 -2.6441233 -36.606976 8.716369 -14.849989 10.727502 22.72417 35.800705 46.20598 -14.623361 -28.565594 8.397843 -26.951704 -18.987738 23.54422 -7.0507956 34.660084 27.747349 -19.854486 8.085799 8.396876 23.850191 10.654984 -2.697214 -0.002449587 -4.014048 43.932625 14.0271635 -18.139982 -17.714127 1.9777976 1.5821427 -13.302923 -1.8941683 27.509212 7.1522765 -7.020827 -6.1400843 12.200666 11.886124 18.166227 29.665531 1.2027663 -6.656707 -2.134455 15.387002 8.527244 5.1025295 7.422936 2.245376 -11.904742 -8.9484005 16.611082 16.143438 9.333647 -8.887849 3.399214 -9.702035 14.597165 9.574586 -1.7523806 7.0097337 12.3235655 -12.121535 3.9824557 7.253943 -8.711067 0.4387585 23.56326 -9.7510195 -10.243827 4.9944897 -16.156363 13.861191 -44.954285 -3.1964347 -18.38301 -0.6525622 -7.8190985 10.065208 4.64632 15.303739 -11.330941 -13.356477 2.8509023 2.0806174 35.084553 -5.8772993 -14.650883 -10.312597 2.119706 -4.446096 3.2331786 -9.706315 14.3109045 7.01345 -0.04647872 -10.964019 -10.692912 17.206625 26.76252 9.213618 3.2290268 5.0832176 2.38051 0.23000693 17.76349 -28.236694 -20.074402 -10.633238 1.9873824 -17.394224 -8.468159 -9.86678 12.470643 -2.413104 16.30574 -7.044276 22.664553 -10.663101 -9.395859 0.663792 11.004054 0.7566544 19.210611 26.92102 -7.6453576 -14.462688 14.144998 -6.5967736 -9.032417 -0.7625858 -13.618367 1.6822499 24.992031 1.7031721 2.3500319 -11.027768 19.377329 6.025216 21.810192 -1.1343541 22.806469 -6.708507 9.183211 -23.1601 4.8548546 8.77861 9.577692 12.051575	(3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA(4-).
90659906	1.5830745 6.596661 -4.1396694 -3.8658195 -5.6950955 -4.214353 -5.2265315 1.2038876 2.183782 2.4512074 3.1788454 -6.6758614 1.3174667 6.9644737 -0.0860251 -3.0706096 5.8843737 0.97745866 -8.871636 3.5217261 0.5741827 -4.0370913 -2.8365197 -3.2529418 -3.932767 -1.07831 -0.8258452 6.927967 -4.019116 -5.1944547 -0.33269018 -0.7203295 1.5419937 5.3369565 4.308981 1.5327661 -3.3590047 2.6979065 -0.9973159 0.3751693 -1.1127865 2.274736 0.6675738 -6.8608217 -0.19880685 -2.635627 1.3076711 -1.9027146 -0.9909017 0.4136279 5.443665 -4.1591005 1.6464207 4.635811 0.093517974 1.3680059 -1.5557482 -4.5156403 -3.274443 -1.2215812 -0.3524811 -1.9725232 -5.2083797 4.1790743 -2.8123026 1.0154806 2.664583 6.2972255 -2.695585 3.4466486 1.447336 2.4931285 -5.9004564 -3.378112 -1.8175993 -4.1682725 -5.306998 7.8085947 7.5670066 10.473191 -1.9247344 -4.4396057 -0.5814829 5.235762 1.7301812 -1.1892933 2.1876261 0.69800556 8.92108 -5.8643775 -4.322993 0.7943094 -0.32859114 0.19581212 -4.0260105 5.309084 2.4939008 -0.4507389 -1.5328349 1.3023653 3.978463 -8.67036 -7.674044 -2.077584 5.246216 -1.6812782 3.9006317 -4.7292953 -2.854694 3.7253013 0.3392877 0.07409704 -4.8386397 -1.9742924 9.155323 -1.7888769 1.8247755 -2.427801 3.7858002 4.750762 3.0386114 -2.283753 -5.7964325 0.45824385 3.9302151 -8.919248 8.453844 2.4361136 1.6571637 4.958521 6.2588344 -2.51161 -7.6255774 3.3249 12.198808 4.396194 3.4870498 1.8455441 8.438559 8.460394 -3.4204688 -1.4462141 -5.387919 1.1519339 7.2016926 -6.040043 -4.827023 6.933219 -4.2246313 1.2287419 3.8708847 0.78290665 -12.948604 -0.036989175 -1.3183125 0.13375472 8.279373 5.215366 1.7287681 -6.4010334 -5.414486 1.4353851 -4.9478407 -1.705471 2.9485989 -6.123496 12.091598 5.3386726 -4.2191133 -1.7229677 -1.0109906 1.967782 5.667668 -1.6184652 -1.0759448 -3.1270711 3.8066502 6.087452 0.04286816 2.347132 0.22150367 -1.9879266 -5.6393027 -5.541615 0.52142346 -5.6490793 -5.341782 7.955418 1.1677916 0.63040435 5.796911 5.296499 1.2246888 -0.40337518 -3.8313687 -0.1630329 4.9864707 -3.2102885 0.9245209 1.2710469 -1.3128794 -6.6183233 0.95057184 6.0118585 0.015515976 1.1892862 2.4467697 -1.911316 3.5170686 4.1257844 2.122559 5.703654 2.6349225 0.033141576 4.4417434 0.6440717 -0.31459385 2.882821 1.4439718 2.4033744 3.9031265 -7.834459 -1.699141 0.58368176 -9.372981 -2.7939885 4.903509 -6.189082 -0.23469998 -4.020685 3.275243 5.0896325 1.8271871 -4.277362 1.0165346 0.9647922 2.0533667 -0.70695555 2.031956 -2.077139 1.5770011 -5.654646 -6.283986 0.5916396 -0.7976859 -5.9371767 3.8539605 2.4835052 0.31471437 -1.9459649 4.3395643 2.2506292 -0.10575825 1.1614033 -0.3500262 3.349992 3.292046 -6.3658123 2.3637006 -4.540098 -0.61524284 -6.3965573 -5.0803123 0.4068299 -2.6463914 0.90209794 -0.09807193 3.4239068 0.5060428 1.0194969 -0.24424917 0.2223454 2.3177853 8.407171 5.3578496 -1.2917128 3.2373455 0.93406 -1.8299205 -3.6469808 -7.36431 -4.633558 -6.504596 1.8150201 5.090358 -5.9921126 -0.4095778 1.7084993 5.18261 -0.30277345 2.5546386 -0.4917367 8.970349 -1.8244163 3.2682831 -8.192105 3.8379793 1.180876 2.0730495 7.631886	7-demethylmitomycin A(2-) is a phenolate anion obtained by removal of two protons from position C-8 and O-6 of 7-demethylmitomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-demethylmitomycin A(1-).
6394676	0.5091091 1.4320787 -0.5350172 0.43233225 -2.3677595 -0.63906205 0.9000825 0.5529689 0.081895806 1.3122153 2.287412 -1.193283 0.49772263 0.0521309 0.33213714 -1.7519324 -0.082115635 -0.73857504 -1.9170294 1.0984974 -2.0312512 -0.89078486 -1.8320739 0.56490827 -1.759988 0.279488 -0.8220883 -0.12729003 -0.38621473 -1.5201664 -1.4842615 -0.8341929 0.78660935 1.6861575 1.2841403 0.4764062 -0.15964036 -0.097869396 1.4519507 1.4099048 -1.076261 -1.0398383 -0.022530884 -0.23942365 -0.5447837 1.3763098 1.7533963 -1.2229084 -2.6715963 -1.407646 2.428825 -0.3466161 0.98138094 1.632087 1.7020416 1.7267393 -0.41043663 -0.12528723 -1.0464376 0.036747947 1.9706435 -0.3873977 -0.2495481 -0.09030689 -1.1222478 1.1064657 1.2065076 1.1418014 -0.40016162 0.15290475 0.7360418 -0.043885477 -1.6852403 -0.73787004 -0.17135951 -0.9321136 -0.4173792 -0.25865898 1.2653899 1.0758189 -0.43951026 -1.8060892 -0.78193474 1.3234069 -0.40953732 -1.0392119 0.23889124 1.0190583 0.8399896 0.5308496 -0.068776056 -0.44724452 -0.5229007 0.14056271 -1.417148 1.0921031 2.5993018 -1.0040352 -0.5430605 0.15168107 1.282845 -0.3897481 -1.6398807 0.26168296 0.1052645 -0.8726241 0.29382586 0.6188186 0.48985317 1.1182742 -1.4076916 0.6877693 0.90327764 0.3011459 0.26513636 1.6135473 -0.7248934 -2.1480937 0.94716036 0.33203012 0.5104836 -0.89579654 -1.9998202 -0.88520455 -0.52769226 -0.08785675 0.9570226 0.47413284 0.30616552 0.77853155 0.13343465 -0.36056614 -1.1998813 -0.11085764 1.0898288 -0.27786982 2.6455123 -0.49118334 1.871803 0.17204641 0.42070097 0.31706533 0.4917668 0.97168845 1.8374485 -0.37037393 -1.5387458 2.1172523 0.7422398 -0.8574811 0.34996 -0.31200534 -1.5789654 -0.6284797 0.22615853 0.60810816 1.6064931 0.40182275 -0.35916585 0.49531955 0.34513542 0.47205892 -1.8465749 1.1282152 0.72561246 -2.1346395 2.2243893 0.9948251 -1.7584984 -0.038226753 0.61657155 0.20155318 0.42425215 -0.36392653 0.7269045 0.0030903406 1.8727752 1.1389993 1.159286 0.004171908 -0.73462206 0.47942036 -0.76209855 -0.6621252 -0.7656706 0.3352864 -1.5583755 1.1777738 1.4988928 -0.2576592 1.6172584 2.3780236 0.85503894 0.06821153 -0.820963 1.0851355 1.8627028 -0.49201345 0.47245643 -0.20233749 -1.2048969 -1.0841366 1.8519439 2.4348488 -0.20518652 -0.05169949 0.54080325 -0.32605052 1.054823 1.6492069 -0.49178606 1.4059749 0.45273355 0.61814624 1.6462607 -0.62228686 -1.0228635 0.7395713 0.89807296 1.3960149 0.9437789 -2.1565897 -0.047056947 1.126562 -1.2629368 -1.5652952 0.5675185 -1.2903436 0.2908159 -0.23536414 0.37403515 1.7102156 0.59393024 1.0592122 0.9320648 -0.11402501 -0.33231214 0.13993014 0.69642526 -0.2690969 0.67304194 -1.7661492 -1.5952094 0.5831873 -0.6058884 -0.9454974 1.422251 0.4058535 -1.517895 -0.30043626 0.64555466 0.5697475 1.3916136 1.8815651 0.33007842 0.65905046 -0.19422615 -0.66468406 0.5567722 -0.35493234 0.4666211 0.23659644 -0.55295324 0.59482497 0.0842887 -1.3052757 0.46946305 0.24392202 2.0166893 0.017055526 0.3354536 1.2417736 0.8136517 1.2519678 1.0619764 -0.6007415 1.8019614 0.6538 -0.097641595 -0.5337045 0.21981037 -1.0981538 -1.8725494 0.31913838 2.9483473 -1.6271799 -1.3366303 0.61824465 0.2437225 1.1317823 2.6690192 -1.2107725 1.2994678 -1.5200489 0.6102906 -0.52565384 -0.71120757 0.86019266 1.7010193 -0.80748	Hydrogenmolybdate is a monovalent inorganic anion that consists of molybdic acid where one of the two OH groups has been deprotonated. It is a molybdenum oxoanion and a monovalent inorganic anion. It is a conjugate base of a molybdic acid. It is a conjugate acid of a molybdate.
185992	0.17219591 2.8566434 -1.1383675 -0.03847964 -0.7602813 -2.4917586 1.1075187 1.4470835 0.13682462 0.9179237 1.7718147 -2.3656948 -0.42699757 1.2409333 -0.54937017 -0.7930853 -0.09707479 -0.8950269 -4.4746027 2.9565716 -2.7250843 -2.522488 -2.7923796 -0.5446717 -2.348806 0.47295335 -0.6760659 1.2992501 -0.3672456 -1.502687 -0.14811394 0.28377485 0.83667094 1.79824 3.0931294 0.7265398 -0.058456883 0.7861607 -0.015912876 -0.17794104 -1.2905874 0.6813507 -1.2236944 -1.2039226 -3.003147 0.87885344 1.250026 -0.36848152 -0.24347624 -0.13454732 2.3731267 -0.3919534 0.3093755 1.0255694 1.5522549 0.0050894395 0.42204183 -0.71405214 -1.5619441 -2.1021068 0.05308069 -1.5831735 2.8083138 3.7094536 -1.4676267 1.2746413 0.75238633 1.2324475 -0.013570793 0.3159208 0.13812526 2.1654267 -3.816615 0.057130456 0.14913236 0.12182318 -1.7908276 1.4188352 0.35738146 1.9642193 -0.4289246 -0.6607686 -0.43728074 0.9102795 -0.36157665 -1.0832764 1.9081581 0.1728535 2.2542365 -0.72301424 -1.3117882 -0.9093085 0.15007502 0.056241993 -1.0433755 1.2307683 2.1889298 -0.30647004 0.5197967 0.27123025 2.2824602 1.1382442 -1.30311 -0.5670102 -0.24548578 -1.4679948 0.28850856 0.67948335 0.418527 1.3455858 -1.7351663 -1.6253289 -1.1723158 0.23522143 1.396636 -0.37583625 0.14771363 -0.20684284 1.0525128 1.3197103 0.8453104 0.3465086 -4.278359 0.85292983 -0.096452184 -1.4927883 2.7912195 2.4018645 -0.23833516 1.0138483 2.459094 0.5499539 -2.3964074 1.3134898 2.722767 -0.62634057 1.5185711 -0.004887335 3.413733 0.77200234 0.21528913 0.123644374 -0.39596656 1.2388701 3.3370798 -3.0422525 -1.3787764 3.3186953 -2.219732 0.7972238 2.2676115 -0.36130095 -3.893441 0.69853604 -0.46340963 1.3731389 2.190226 2.4054952 1.4615436 -1.5914638 -0.2776065 0.25050965 -2.7070642 -0.34126878 0.36594498 -1.9569513 3.9853241 0.7175376 -1.0987709 -0.58148706 0.14959261 2.204766 1.5544993 -0.36433256 -0.47045612 -1.0881991 3.7569728 1.3144116 0.22177982 -0.9710587 -0.31196478 -0.53411853 -1.4078684 -0.35748377 2.0219612 0.720788 0.38517544 -0.26805675 0.9260019 0.017755121 2.0217133 2.6944847 1.3512783 -1.8520782 -0.26723456 1.3746163 1.5106122 0.15148063 -0.8370526 -0.6016508 -1.5932965 -1.0417615 2.4800482 1.2242913 1.2619165 0.82630074 0.05090511 0.052098855 1.6189399 1.8040437 1.0842963 0.32383788 -0.7421524 0.651893 0.09127414 0.9247448 -0.77048063 2.0852497 2.4836326 0.54664123 -1.4312619 -1.3471131 -0.31961304 1.3994323 -2.4236906 -1.0248452 -1.5188043 -0.051622868 -1.217217 0.26617485 0.48743594 2.4508832 -1.1994796 0.42030525 -0.21135959 -0.4834642 1.320386 -0.84248227 -0.33460826 -0.90679413 0.22478116 0.13237323 0.027492225 -0.08179622 1.3852539 -0.7697807 -1.2780141 -0.74397206 -0.08233546 -0.5394115 1.0938997 0.2523929 0.56391567 1.0564349 0.5055723 1.3226317 0.022007912 -2.300321 -0.07474049 1.0624223 -0.6782519 -0.24661094 -0.67309505 0.30841553 1.59881 -0.4405104 1.9831145 -0.49566215 0.9368925 -0.93831927 -0.7319717 0.7603791 0.9527051 -1.9966122 2.226262 0.5760218 0.46573517 -1.4118881 -0.026605744 -0.6123774 0.38400066 -1.8385377 -1.9227858 0.4708994 1.8740342 -2.3048365 0.22106679 0.23810011 0.43623453 -0.38116753 1.3667746 -2.071284 1.1828772 -1.9709444 -0.29983565 -1.920578 -1.1417284 1.5286491 0.8330399 0.9785795	(R)-(1-aminoethyl)phosphonic acid is an optically active phosphonic acid having a 1-aminoethyl group attached to the phosphorus. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is an enantiomer of a (S)-(1-aminoethyl)phosphonic acid.
24778684	6.5918474 10.589236 4.707892 -12.2639475 6.6410027 -10.608997 -5.5028696 10.650483 -8.900741 7.5597672 14.655509 -14.256815 4.1678205 -1.1439815 -1.8331703 -9.482728 -1.8740895 11.013847 -21.596025 0.31454673 -9.355519 -8.577689 -0.36361808 -21.090128 -8.784482 13.711766 -0.6622549 19.21925 -11.795322 -13.467308 0.65776074 -10.398411 -3.857632 10.361271 15.940024 12.014949 -7.875916 28.382452 -2.915084 12.242735 -5.7550673 -14.795309 -3.8882475 -7.476104 -21.069265 1.7715827 -0.5738709 4.250379 -1.475033 8.363403 16.761658 4.713264 13.288139 8.041892 12.033242 -15.110998 2.191384 -3.2422786 -2.3918014 -8.214865 -2.045967 -20.33931 3.5535681 23.414612 9.55537 3.2303576 0.83918804 -4.2950215 10.482734 -5.9336324 -0.37638152 -0.6624533 -11.295432 11.947326 -2.9214926 3.3516438 -8.115481 11.937521 3.959307 6.0501466 -11.64308 -2.583424 -0.13996288 12.233646 2.7246282 -0.4702318 9.039894 7.9416633 24.264011 -11.251366 2.213512 10.985707 13.367543 -3.4701617 -2.6701932 -0.1923826 8.232521 -1.139194 12.349291 13.244348 11.304502 8.953359 -8.231302 -1.3001783 -20.589378 8.048375 3.6705317 -3.3025029 8.621316 20.646257 -11.327059 7.111903 -18.96773 -3.2267933 5.713832 5.619767 -4.9778666 6.854652 11.66174 15.966352 24.489801 4.348705 -13.177896 -0.34009412 8.913851 -35.802486 18.983084 24.793837 2.6034398 16.897787 21.52528 -13.898092 -9.559138 9.287283 15.108574 -1.9802746 9.703502 5.7361617 27.367504 2.6465123 -12.6447 2.7383122 -0.013950467 8.502542 23.814428 -29.511816 -6.203916 23.508198 -17.6555 2.3192527 7.360065 0.7946929 -18.19535 4.0895624 -10.061523 9.0878315 10.195694 22.1625 31.025255 -3.2098649 -19.943771 7.8125873 -13.046886 -14.657649 16.778522 -0.6782959 11.442475 19.962234 -11.113112 15.228206 12.848699 20.167553 -1.5436883 3.757347 -4.5507407 -1.7917815 30.901264 9.557607 -20.309685 -23.413517 2.743888 4.2168274 -10.229587 -2.2893362 13.91855 8.458018 -6.6246777 3.17232 8.302015 15.214326 7.4047604 27.85848 -3.4317293 -2.8032682 -0.66876495 1.3305923 3.4680283 13.1527 7.607774 3.9818685 -15.039228 -2.5845342 6.80727 6.6167936 6.6010633 -10.267678 1.7703776 -0.34508538 2.8008704 4.277154 -10.015692 -2.368976 7.9660244 -16.685385 -1.9657159 -0.32101494 -10.35294 -1.0581343 20.787539 -5.694865 -6.9625072 12.430316 -11.579808 8.11347 -33.783195 1.5083023 -11.145284 0.10694518 -9.384374 11.743223 5.060384 7.1012683 -9.925409 -12.025782 4.5448937 1.8774079 23.880138 -1.66035 -11.00021 -0.30197105 -1.5468398 -3.1639469 7.2021265 -7.1342497 7.2596517 5.4963627 3.344744 -2.7924564 -5.5272393 14.802491 9.802962 1.2787396 -0.16745879 1.6545914 3.4379199 -4.3598013 11.436434 -14.606796 -12.302842 -9.22017 6.2616315 -11.150775 -1.2972044 -10.629977 15.707342 -0.39524752 1.5337923 -11.656173 14.341155 -7.042861 -10.528776 -5.251288 6.7348113 3.9241061 5.3867874 23.267677 -6.8092217 -10.997543 13.555174 -8.119224 -6.81258 -3.0504692 -8.910704 -3.3148534 16.344538 7.8551455 5.985463 -5.888749 10.987326 8.591907 17.74746 6.555153 12.394998 -3.4928038 10.875716 -13.996306 4.829576 3.7460954 7.9820304 11.243603	1-palmitoyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 33:1 in which the acyl groups specified at positions 1 and 2 are palmitoyl and (9Z)-heptadecenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a (9Z)-heptadecenoic acid.
71296197	6.6605134 14.013369 6.019223 -13.743132 3.0249443 -12.59159 -6.2357316 11.687304 -7.974909 7.7078204 14.457917 -14.00208 2.538989 -5.5075293 -2.744757 -8.132009 -0.51252645 11.415814 -20.606113 0.88052255 -11.512706 -7.4081645 -0.40218747 -23.156054 -7.7836223 12.362521 0.73385143 17.462461 -12.19387 -12.333692 1.6831037 -10.325285 -4.8739996 11.455258 16.474747 11.57308 -7.9721117 26.618086 -4.055709 11.656625 -5.915388 -14.637428 -2.9915962 -8.458767 -19.745337 0.8024402 -2.977473 7.312451 -2.7045379 11.974917 16.952969 7.453216 12.2773485 10.338933 11.227891 -14.50056 2.8942308 -2.1403403 -2.5015273 -7.7719374 -2.366932 -21.300545 3.908011 24.76158 9.955899 1.5271482 2.267077 -4.2378163 10.422278 -3.2771807 -0.05625519 -0.23087308 -11.361846 11.384168 -5.2325683 2.0689938 -6.223212 13.126404 4.2124434 5.039349 -12.904557 -3.8594747 0.60676664 12.207168 3.9027283 -0.86426026 9.603336 9.431566 25.396193 -12.512232 4.3212996 10.387984 11.341046 -2.8664856 -1.0783252 -0.5622318 6.8508277 -1.4718975 11.865678 12.529575 12.519882 9.192521 -10.9368925 -2.840654 -18.0396 7.170437 2.9680896 0.8930966 6.7481337 18.487272 -9.4440155 6.5762453 -17.292776 -3.2533398 4.662946 1.3933846 -7.078513 6.62026 12.887329 16.035772 23.782162 6.0964 -14.53811 -1.5472608 9.823472 -30.609173 17.304115 24.002058 1.9934607 15.674268 21.686716 -11.59503 -10.002972 10.600022 17.276594 -4.5958104 8.527969 6.2756543 27.922152 2.3773153 -12.81383 0.36499223 -0.77769774 9.624203 24.304132 -30.95657 -7.2917476 24.049116 -17.658176 3.2883043 7.282458 1.6369252 -16.479101 4.189414 -8.807251 8.015144 13.098026 23.37942 30.80305 -3.626768 -21.76455 4.499816 -12.594193 -14.417159 15.753946 -0.06209866 15.146181 17.08241 -13.031676 15.038445 10.601706 18.47372 -1.5873213 0.8267062 -6.2350507 -2.0302103 29.263756 11.395997 -19.87803 -23.781467 1.4506055 3.105653 -10.6507435 2.85153 13.279062 8.486676 -2.52089 2.097029 10.62812 15.60605 4.517852 27.257668 -3.719297 -1.2812525 -1.2495487 2.4813051 5.2046742 12.392488 6.897186 3.3479455 -14.829094 -2.2783835 8.15826 9.410328 5.845531 -11.785791 1.2389816 0.06455186 1.7048056 4.6530323 -8.254607 -2.3896103 8.6192465 -16.696888 -1.7938762 -0.9716437 -11.439081 -3.2177217 21.674885 -6.598642 -7.4826016 11.890498 -10.608448 11.120161 -35.62661 2.9415638 -10.894534 2.0981915 -11.945503 12.728248 3.139976 6.7731423 -9.987035 -11.455935 3.6288745 0.6362519 24.847208 -0.95017517 -11.044643 -0.94014204 -0.5452056 -4.42186 7.0799756 -7.5602465 9.619124 6.139564 2.7106094 -4.0401793 -5.9958854 15.981835 12.394695 -0.9383377 -1.642765 1.5680938 4.002982 -5.6823907 12.2172575 -16.764906 -12.513754 -6.70073 4.9536705 -11.517197 0.61160904 -9.265443 13.521068 -1.4022126 1.3675543 -10.784757 15.32102 -8.783316 -8.810646 -5.1386676 3.6739101 2.1473675 6.498986 25.869423 -7.4990144 -12.888447 14.502513 -5.878917 -7.3974085 -2.185156 -8.187766 -4.0415382 18.750174 6.8052034 3.8712618 -5.6840935 12.8227215 9.244326 17.197924 4.2028713 14.246083 -3.6504333 9.291344 -14.585982 6.377406 0.28042406 8.141324 11.703675	1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-[(9Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol).
5283267	0.53376764 8.336452 0.93971294 -1.6831516 -2.8287675 -7.656075 -4.389503 1.0964434 -1.4087062 3.7220104 2.8119035 -1.8353118 -1.6246617 5.196385 1.0254377 -0.6497016 3.8873913 -0.66265845 -12.245495 6.3826175 -4.241419 -5.871868 -6.3391275 -4.171443 -6.0035925 3.034966 2.2406037 6.189785 -0.12071414 -3.6629996 2.0971425 -3.6534677 -1.9767343 5.0656295 11.008698 1.463381 -1.3338336 4.699992 -2.0415294 -1.3052673 -2.5674307 -0.02227974 1.067512 0.8966104 -3.5526116 -2.7659583 -1.3542994 2.9016697 -1.3894569 6.757765 4.3793387 -0.17615579 4.2355514 1.1184047 2.2853212 0.25731024 0.05936845 4.5564227 -0.20761774 -2.2909062 1.043184 -4.4670405 0.6203161 7.553814 -0.119157314 -1.6947348 4.8255644 1.2815589 2.1771057 -4.845092 1.7165768 3.8012238 -3.2309704 0.9019705 0.071346335 -0.3774479 -5.923244 6.6254 0.15054613 2.101168 -5.834261 -1.2682397 1.7211816 3.594364 3.841108 -3.2951095 2.6943903 -0.30975908 7.1286354 -2.3956704 0.14726838 -0.5200763 1.6273181 0.2346979 -1.2978258 0.9771918 -0.73434037 -0.58211476 -0.54020095 -0.42230904 5.270549 -1.7855111 -5.119983 -2.4360812 2.7277963 2.77233 -1.6497612 3.9147844 1.1373136 2.0913353 -2.9469318 -1.4938247 -2.716407 -2.5568457 4.2200346 -2.9378028 -6.777425 2.1187801 5.0620904 3.174032 2.7590616 2.8198597 -3.8457005 0.104453 4.5028496 -8.96766 5.973204 5.530771 -6.1282744 2.800999 1.8305928 0.015125632 -5.8538857 4.8103404 8.587541 -2.507379 0.8657557 0.9766308 7.0254107 3.1332257 -0.60506535 -0.9022222 2.7574744 5.582786 7.4594097 -5.468226 -1.697188 6.948073 -5.7803864 -0.95404285 -0.3670634 0.6402072 -6.1144853 3.5702064 1.5056001 0.23154818 4.2412186 7.2829866 7.023201 -3.4904532 -5.9363036 1.7743864 -1.0469924 -2.6626525 2.6303089 1.0035503 8.529359 3.1257722 -1.402715 1.5736271 -1.5555265 5.1357684 1.1823748 -2.7156286 -2.577164 0.988515 7.967786 4.968883 -0.89679706 -0.33006838 -2.984755 -0.23899591 -6.0969224 0.8298464 3.1148965 -0.3478024 -0.9396008 -3.9001708 5.013856 2.1317952 3.8038564 4.187011 0.448323 0.49441674 2.0222335 4.789958 5.268342 0.64384216 3.279114 1.7326894 1.9021691 1.0243528 2.8737466 3.7632859 3.4076993 -2.6204872 -0.7692014 -5.484575 0.46249697 -1.1916354 3.7163603 0.30168107 0.0068721697 -3.6246283 -0.09799051 2.1008346 1.0839732 -1.6522168 2.6925383 -2.3277283 0.3105135 1.1093659 0.47655016 5.6039243 -6.900717 -1.3093604 -5.8434577 1.6927364 -2.3293052 4.4243994 0.16491786 0.08752048 3.7421985 -0.8217809 2.740692 -3.2209303 4.488175 0.0108076185 -6.7893777 -7.2020154 -1.4364105 -2.0487947 0.15882412 -3.773579 5.589046 2.1380882 -2.1473956 -3.592098 -2.9597838 1.0269891 5.2136045 2.6117182 -1.2269131 3.9596367 4.3537226 0.25507188 4.46077 -5.1869063 -5.4428377 0.24861807 -1.4511023 -2.0138595 -0.38481736 -2.6871042 -0.15494508 -0.6849584 6.407392 0.0070301928 5.2946663 -0.98351204 -1.7173762 0.0340143 -2.856938 -2.6466675 4.523371 7.6323357 0.42124718 -0.48636603 3.210205 -0.14036658 -3.6366673 2.0111644 0.14428592 3.0150154 3.8632703 -0.9669094 -6.7161856 -0.34943566 6.276982 2.8355753 0.8175282 -2.447606 7.417129 -2.2997637 0.3546106 -5.168637 -0.80006444 -1.5587558 1.603624 2.9862976	Depdecin is a polyketide that is depudecin with a methyl hydrogen substituted with a hydroxy group. It has a role as a metabolite. It is a polyketide and an epoxide. It derives from a depudecin.
14262611	6.919461 2.4640832 -0.27704594 -4.609117 -6.876894 0.3636581 -4.600132 -1.2261856 2.2630875 9.680713 12.393999 -7.988653 -2.0122378 11.6928005 4.27633 -2.4650033 16.225887 -2.3874702 -10.661749 0.9711919 -1.4531362 -13.51308 -9.277464 1.3967986 -10.0158415 2.6198652 -1.1404135 19.454956 -1.4163114 -9.069198 3.5954878 2.9966698 -2.8677454 5.818908 13.50179 -0.8771259 -1.291383 6.2874603 -5.177958 -2.408906 -4.826053 4.471728 16.679588 -7.2485743 -4.0950937 -1.0956208 0.16229163 -0.7994616 -2.3621578 4.2015467 6.6128826 -8.713938 5.3848596 2.0088675 1.5927254 12.003351 -2.0829344 9.6575 -1.9185911 -2.7750516 11.046885 -9.755528 -2.2865925 19.147451 -5.311793 -4.290409 4.2478995 2.4324625 4.643561 -4.352087 -7.9525027 -0.79642475 -11.23493 -1.4892886 6.208677 -2.703698 2.3904357 12.816686 4.891673 3.6642232 -4.3237176 -0.39509946 -1.4222354 10.534449 2.6386683 -6.0542474 3.9772172 -7.6734414 12.956307 -3.4346986 6.3357015 -1.9803311 -3.8065395 1.3098423 -0.5811926 7.0342674 0.2599904 4.8448305 -5.184958 -3.9717813 2.7370255 -12.474958 -6.588636 2.1344538 5.3850937 9.288437 -6.531653 -11.313076 -3.8261218 11.475477 -8.996299 7.917545 1.4079616 -2.930239 8.115161 -6.6550436 -1.3513108 -2.9793534 6.1376386 13.123199 3.5097442 5.9457927 -0.3585113 -0.2116164 11.054212 -16.24841 11.39066 3.763887 -2.8823128 11.342782 0.768626 0.7952411 -12.13866 4.201953 10.437106 3.9128401 3.9469986 5.3278317 14.527608 8.88404 -8.056275 -0.98860073 1.3194842 5.6449466 0.015150011 -12.65404 -9.206101 6.0236845 -7.0314426 -2.1288173 -9.836775 -2.1283798 -8.976866 5.2322006 8.33028 -2.561771 3.4375558 8.112949 11.949169 -6.0960703 -6.1118956 2.6230433 -6.2172213 -6.387565 -14.317327 2.6294525 10.421302 4.753848 -8.500867 -4.143723 3.6588652 9.505805 -2.1037655 1.3026851 -6.476295 -4.7167134 -0.85439754 9.075303 -4.113489 0.69684345 -6.9123178 5.355385 -9.917997 0.24173048 7.6882935 2.980176 -8.167056 3.5998256 2.8258429 1.5838221 8.09644 7.0667596 4.419387 -8.54497 8.760958 -0.10527134 10.760432 -2.1112514 3.5490272 5.379344 3.4301608 5.731714 5.274802 11.317693 3.6884887 3.860992 8.883009 -1.8896754 2.8572452 5.62349 -1.3092228 -1.252818 -7.6129785 -12.605282 4.804861 0.63826734 2.464313 -3.2944286 2.6606474 5.6638002 7.5152864 -4.3346014 -7.400939 -0.87963057 -1.0129925 -8.007851 -3.360873 2.945963 2.0009348 10.097715 -1.8847897 0.75608826 3.89364 -5.9801855 3.24638 3.5617568 4.044879 -0.7712843 -5.712733 -14.554328 -4.46209 2.8836012 -7.27071 2.3681433 -9.318793 -2.3506372 -1.905925 7.652883 -6.801711 -4.898699 1.338087 0.8679094 -1.723149 1.8217996 0.6759574 9.695681 5.81448 -3.6209238 2.2099988 -1.9683901 -9.779452 0.75758606 -7.1239433 0.97955316 -3.7848325 -4.8253007 1.8347496 -0.28779027 6.2492723 -4.226759 -0.21864128 -3.7977586 -4.40892 12.522159 8.268337 -0.35974312 -4.246736 5.410486 -3.4174786 -6.179428 -15.281458 -1.65436 -2.4096122 1.3671472 -0.2171327 -5.937333 -15.109395 0.89954364 13.655752 7.1653585 8.469598 -1.8635073 17.00874 5.2264895 -6.57712 -16.440533 1.7955056 -2.2969258 2.8875282 7.4087834	Baccharis oxide is a pentacyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 1, 4bbeta, 6aalpha, 8beta and 10abeta positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with a beta-oxygen bridge between the 2 and the 4a positions.
71298318	-9.392939 18.831026 9.760211 -2.0684657 1.7642944 -55.172413 7.151904 -2.2171924 33.574722 12.352777 -1.1723192 -12.796085 -27.363558 18.091673 14.926016 -6.860486 15.70067 -25.423044 -67.14538 31.387796 -16.902351 -44.410583 -31.265757 -13.254672 -25.232399 6.491445 7.1974707 17.71714 5.0198684 -18.279955 7.2876167 -5.5078998 7.8881593 24.96863 47.84608 0.5368395 -14.302758 29.159876 6.280844 0.5457063 -30.176146 12.628773 -5.592769 2.325972 -8.640812 -1.6106288 -2.957334 19.053904 -2.276906 59.60939 20.6243 -9.0647955 28.96563 3.9098482 44.93356 1.0640286 -11.324889 28.682253 -10.650197 -5.304813 12.953373 -20.01185 3.389326 15.711721 -18.365042 0.88340104 13.608445 11.84603 -1.2138636 -21.439512 1.8497356 12.421554 -32.386974 12.646408 -0.36449063 -18.890581 -50.056828 31.064835 -1.3786635 8.12175 -30.040854 -19.952337 -15.438939 9.257667 16.611263 -7.9104266 24.413073 6.347969 22.815716 -9.651208 -5.2983017 0.17690565 -0.9017277 11.37205 -6.6320243 -12.678121 24.588707 7.7804723 1.9378814 -11.201105 28.117739 -3.8350775 -38.32996 -1.535788 26.207825 11.696607 -4.8429656 1.5789442 3.8068285 15.703853 -22.029364 17.484022 9.42725 -4.8665953 40.84571 -27.116917 -10.716092 15.9863615 28.950686 22.024334 25.502735 9.800334 -30.252022 -10.828803 19.659828 -55.95994 47.890774 22.532724 -35.77759 23.443478 0.02615929 12.219538 -37.226383 48.355118 59.457592 12.432834 13.390041 -10.190224 44.603077 39.54293 -22.446972 -1.4316356 8.734233 12.327007 60.96362 -21.84126 -21.414255 46.200317 -36.2182 5.1915803 23.529463 12.035479 -27.115067 12.532236 0.060060456 14.522362 51.48902 27.546053 55.820606 -13.489544 -52.691643 3.39731 -24.901747 -1.2776098 16.543196 -7.335821 77.53238 23.431576 -32.592693 -0.5066355 23.574287 32.735657 22.327765 -4.7330546 -9.250672 0.60172665 36.75819 36.73311 -9.4983 -6.66069 -30.20318 6.263822 -28.021002 0.99166137 2.6074033 -10.673382 6.220663 -21.507254 9.898208 -2.3993442 18.905336 15.067758 8.138586 18.485329 3.9208548 18.798069 5.1556497 2.6671174 6.674965 6.8746476 1.4922299 -4.8393803 15.399663 38.94392 14.086496 -2.401902 -6.054577 2.2462168 -1.6624078 21.68457 5.633765 -8.496793 -20.914936 -11.325427 -14.637386 24.500881 -5.6399045 0.4460588 12.584855 -15.855717 -5.8850923 -1.2250787 -2.5587761 26.259476 -12.020949 -26.361145 -27.564054 9.573654 12.325822 14.556911 -0.40719187 7.1587873 6.9370556 3.033047 -6.5823317 4.5622716 29.412231 -2.8232722 -39.541363 -18.172216 -8.479701 -2.6018562 -1.7391269 -7.8718057 23.5101 6.673369 5.672262 -20.363104 -7.4942117 -7.501449 10.26641 9.581075 -17.572956 17.56687 17.073515 23.893854 0.8805894 -40.63589 -17.119627 11.568632 -20.315208 -16.858078 5.727314 -4.5847764 5.78153 -10.531529 19.249308 16.437517 29.275715 -6.366872 2.9581957 -0.14475015 4.575422 3.1015599 41.90376 37.59546 -5.7394686 -18.631468 20.950237 19.027544 -0.69040877 -7.788159 7.689653 2.6497405 26.985542 -25.093239 -16.564722 -11.440678 34.353207 9.287414 14.786424 -18.238914 48.857616 -5.79835 11.529454 -42.94121 -8.093913 -11.043891 22.842203 10.732234	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1-4)-beta-D-GlcpNAc-(1->6)]-beta-D-GalpNAc is an amino heptasaccharide in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to D-galactose. It is an amino heptasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
45479345	14.806876 20.840145 7.426856 -2.7251143 1.4452851 -24.750658 2.2844224 15.762354 10.798419 8.931266 15.952892 -5.5901246 -9.822243 9.099744 1.474939 -10.218243 0.7437938 -1.1942625 -19.627916 12.860198 -21.6137 -17.469114 -18.840399 -4.1207523 -18.35424 3.487233 -0.20397465 8.507219 -6.670903 -6.4178777 -6.1087546 -2.908795 0.13288781 7.318873 19.69715 3.5861764 5.027099 12.874165 -5.1003647 -0.2736001 -16.923977 2.8476126 -6.301194 -10.345499 -9.828833 8.208685 8.921059 -3.5993793 -7.7970157 -1.9295826 26.40717 -7.891512 15.761679 5.8614078 20.69145 -6.306758 -1.5406348 -2.7634811 -19.65071 -7.9244375 11.551553 -8.725497 2.5737271 10.43912 4.027077 5.580509 6.7831163 0.84874463 8.472588 -7.4015083 1.0929723 7.350582 -18.613209 4.1178913 -1.1814196 -0.085981295 -23.416142 5.327315 3.2685335 2.2154446 -4.3177595 -15.009131 -5.358764 -7.574943 -2.728506 -0.81078935 18.475817 11.243842 11.843979 0.5642861 -3.3264863 0.40872017 2.0754983 -4.2807064 -14.076807 3.3256755 24.146479 -4.507105 10.579631 -0.68288165 16.288698 8.233273 -12.2057085 -5.300269 -7.7576447 -7.059608 0.30959302 -8.023906 12.782605 12.297688 -18.621672 -4.4718103 -1.1703203 4.895224 20.806063 5.139049 -3.1567264 -9.7642 14.333228 2.95282 20.686518 -1.8205136 -31.405783 1.9856619 7.012388 -19.467402 19.483795 15.483002 -0.67657644 13.461067 6.5481067 3.2748199 -13.302375 13.575328 19.247353 5.676807 22.303225 -5.093809 16.440165 10.144376 2.5548115 -1.4670748 -4.2961245 8.997765 21.637129 -13.134674 3.7792478 24.813679 -10.169708 2.513739 14.637012 8.009337 -19.09933 -12.028077 3.142953 8.901063 18.133131 17.203814 15.438784 -1.9376868 -9.368756 10.157114 -18.165262 -2.3153365 6.257079 -13.215451 19.535343 3.1850245 -24.596354 -0.24330603 15.61561 18.634958 8.447385 -7.0917673 -3.015572 -6.6987467 17.865568 9.498652 19.463724 -2.720972 -8.594261 7.6848917 -8.89828 -6.8237944 -2.2926128 -5.2246346 5.550646 -3.757317 5.9066195 -0.9882203 3.8240662 17.969425 6.610235 2.9074914 -12.313553 0.23127586 7.606552 -2.842972 -14.6122465 -1.101038 -16.225868 -8.48753 13.405517 18.7196 11.698097 9.902412 0.21018335 7.172595 14.733435 20.24976 -1.8111678 -5.3811517 -8.440248 1.2716739 -9.509464 -1.2869763 1.6236182 5.006411 17.76554 2.319291 -9.995451 -9.642552 -4.033199 8.388412 -4.3538737 -18.02094 -0.74172497 -2.3695867 -1.1907268 -2.701211 -3.9907248 13.120849 0.7417647 0.79875904 1.1814133 -4.2509294 17.85477 -12.634907 -2.993501 -3.7818477 6.7866216 2.6242409 1.1911863 -9.660503 18.680788 -0.8575089 -2.971054 2.3052616 6.984756 -4.3728404 3.5736673 -1.7157706 2.416949 0.5402119 3.073901 8.631698 -3.5366614 -15.588319 -1.3911871 2.628065 -0.22281148 0.011217594 6.305699 -5.47327 10.949375 -6.1618595 -3.3856757 0.014278382 5.458743 -5.3439636 1.0360221 11.423254 14.336612 -13.786787 19.62226 9.33885 3.249528 -23.13987 1.878353 9.371284 15.327468 -14.482301 -14.729956 -2.232199 8.691539 -13.61175 3.7958841 -11.543055 -1.1253749 -3.5779443 10.515844 0.21044013 8.158292 -6.690745 5.302385 -7.589359 -13.482249 8.3424425 8.781705 8.46702	3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate(13-) is an inositol phosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate.
11948934	1.31681 2.7253587 3.2553768 -7.662873 -2.6824062 -8.253089 -0.26564473 4.762667 -2.621529 2.4251027 4.527217 -5.4969106 -0.09280572 -4.5295167 -3.7041402 -5.774059 -3.3693063 0.4508706 -3.2461455 1.427218 -8.699014 -7.2180305 -5.504102 -7.6452737 -1.4592206 4.85709 4.554783 2.720378 -2.5037296 -7.0535116 -2.8984237 -8.048389 0.5650846 5.145719 3.7280805 2.8175642 -0.7740287 5.567419 0.7133911 10.444712 -3.5690656 -5.087699 0.50487936 -0.1499034 -6.8085957 2.6054363 -0.62262046 2.0867896 -4.51988 4.098831 8.026927 0.92978275 3.727 5.298492 5.328801 -0.9537169 3.907694 -1.4022009 -1.8048686 0.28378776 0.77693355 -2.8878076 2.527508 2.7750154 -2.606051 3.4106872 3.537218 -0.36321092 3.1697593 -1.1231128 2.1629455 4.400497 -5.6915812 -0.99902457 -6.1014085 -1.2320832 -4.0148864 -1.3515041 -1.0648857 3.974927 -5.6008654 -6.6956024 -2.1833825 2.2864969 3.4737751 -3.0309064 0.20888464 6.9495234 0.69326365 2.4722295 -0.6185744 3.4277558 -1.0723872 2.6052659 -3.5769517 1.80427 1.7717829 -1.2719468 -3.0314095 0.46374804 2.730569 1.3864752 -4.5738335 -4.4165783 -3.9767683 -1.3496554 -1.3355759 -2.7095847 0.2712827 4.57061 -4.114728 -2.124405 -4.7289257 1.9622209 3.0625544 -1.1494094 2.8278627 0.7035271 3.9359314 4.036055 6.5344152 -1.7429507 -4.5243206 -2.355027 0.9615023 -5.6007943 7.0605307 9.1503315 0.12614053 0.83826125 7.8261094 -0.9743542 -4.750172 3.4381757 3.7871935 0.30874404 0.8279131 -1.7406241 11.706781 -1.8732889 -0.82775354 -1.0142236 2.4820952 8.228465 7.651613 -7.6919284 0.67237926 4.566776 -2.1414306 1.3811918 0.6108718 1.4622885 -6.5264454 -1.3691417 0.5537536 -0.081420794 7.1666417 3.1344616 5.8174524 -0.23540613 -9.8083725 2.8696146 -1.7841077 -6.698121 2.2944388 -8.309617 5.832258 3.3317704 -6.5726647 4.015486 0.11949213 4.5428905 0.3776273 0.24307665 0.8164194 -3.0799274 8.353842 5.8653445 -4.315873 -10.907659 7.3922806 0.18171582 -4.674921 3.52311 3.1540294 0.3867572 -4.248485 2.4840934 2.784823 6.4036703 6.8943753 9.793784 -0.15621847 -2.1736882 -6.659917 1.3677301 1.7464578 4.1115527 1.4092562 -1.8177918 -7.5456057 -1.00413 2.6875923 5.829541 -1.1939231 -3.0521817 4.0238504 2.7329736 3.267282 4.508295 -1.5724951 -0.9117954 -0.24754867 -2.2510886 3.5420134 0.016591892 -7.611284 -3.0119166 3.6839898 1.248704 0.7800561 4.145606 -4.805071 2.9986825 -9.933082 -0.57815087 -0.5283307 1.429492 -6.4515896 3.671404 -1.1019835 2.7159781 -6.5108213 -3.4855568 4.281957 0.039048776 6.538464 -1.460755 -0.29265267 2.1973155 4.7626524 0.25246403 -2.2131546 -2.571062 3.4036217 -3.9782836 -0.719898 2.4227464 -4.6695824 2.7256308 7.1900005 2.6194715 -0.97868013 3.9665673 -2.1776888 -0.2488955 7.022114 -5.4624066 1.6869177 -2.8616953 2.9423575 -5.2056932 1.5702046 -0.63123286 1.6467015 2.6277082 1.5714492 0.7768314 7.558713 -3.610579 -3.2363951 1.6549679 6.5023346 6.616218 5.977104 0.5157343 1.9418154 -0.61558676 -3.8541722 -2.5952988 -4.489917 0.2712716 -2.9057527 -2.004698 6.6676226 0.1481283 0.23775133 -0.17824326 4.063959 -0.3622308 12.339878 1.8510416 4.407749 -3.399884 -1.1398852 -6.0075393 0.2952333 0.0769756 7.1569963 2.6285405	N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate(2-) is dianion of N-succinyl-LL-2,6-diaminopimelic acid having anionic carboxy groups and an ionic primary amino group; major species at pH 7.3. It is a conjugate base of a N-succinyl-LL-2,6-diaminopimelic acid.
11687387	3.8743546 4.91142 -2.286644 -0.97617406 -3.3500462 -2.5123138 -2.810467 0.88251436 0.905166 3.5035458 1.834932 -2.1227496 -2.22093 7.272234 -0.3874281 0.5355378 7.1432147 -0.11705753 -6.6194572 4.1123505 -3.7843518 -5.4998636 -5.6177473 -0.084775746 -4.6527514 1.2220379 1.1775687 7.363493 0.6017143 -2.5386395 2.2205572 0.5695783 0.64442563 4.65575 8.894803 -1.1246583 0.3081134 1.0093715 -2.1281183 -0.61604637 -4.3744683 2.4425714 5.833649 -0.567333 -0.43705672 -2.016504 2.112125 -0.66324794 -1.592746 4.203347 4.7625523 -0.80311656 2.3208997 -0.3953659 1.5327584 3.8492973 -0.8690358 2.748817 -1.8496304 1.081219 3.5200293 -2.8184552 -1.7961102 4.6471906 -1.4224694 0.25497022 1.5806917 5.156994 1.4460747 -2.3185349 -1.367597 0.8654643 -2.033852 -0.728292 2.7373817 -3.7938955 -2.8086305 8.70514 3.043519 3.1783524 -4.543471 -3.0375223 1.2448394 4.495562 2.9917743 -3.8807905 2.5573766 -3.9165723 8.336824 -5.3490767 1.0158486 -1.342154 -2.3488479 2.1854942 -2.4923863 3.57778 -0.4172272 0.792883 -0.58684355 -0.8781424 0.898252 -6.414686 -6.7558227 0.41276407 6.0007753 1.9775075 -3.5930004 -2.0745676 -2.8677454 2.8347306 -4.267734 0.8706 2.8798645 -0.7044952 6.508313 -5.156053 0.100008056 -0.33015496 5.497768 5.0649767 1.0354971 1.3154721 -4.356758 -2.8951852 4.575135 -6.3892307 7.277648 1.6154277 -2.8573713 5.52259 2.5545082 2.8792224 -8.434413 4.864166 10.535725 1.7874691 4.797897 1.3050603 3.763804 7.486179 -0.5332817 -1.1856661 -0.603037 3.9427695 2.9717019 -0.6859838 -4.247791 6.832571 -3.5289683 0.27527142 0.47927582 0.95858026 -6.7929187 2.3397427 0.1776642 -2.942041 6.2273474 1.5209936 3.4655468 -4.75306 -4.795131 1.462234 -5.8955894 -2.275278 -2.763314 -3.0042984 8.9306 3.8404434 -3.1862206 -3.486438 -1.2523962 3.581851 2.7341468 -0.7735218 -2.9041731 -0.9712552 -1.0377117 4.583184 -0.7304949 3.5125997 -1.0610703 0.2610191 -5.7583885 1.0514467 1.1075484 -2.7801914 1.4194133 -0.44279867 0.48505163 0.45600462 2.7123678 4.2135873 3.8043408 -0.5306827 -0.9165776 2.304984 2.4993339 -1.4871979 0.2214492 3.259162 2.770573 -2.5342867 2.3819332 6.5699506 1.9949579 3.6161752 0.584175 -0.99188626 0.41888747 4.435126 2.896161 -0.61873454 -0.5780376 -1.3734596 1.2014484 2.4325664 0.707165 -3.4128296 -1.8509681 -0.053897068 2.4594533 -4.6204576 -1.1349701 0.48852888 -0.17443132 -4.9690213 -2.6848848 -1.3940924 -0.8263356 0.53482795 -1.717435 -2.0717468 4.89376 1.4912136 -1.0728877 0.5952306 1.959018 0.96300673 -0.09258411 -4.513694 -3.8992233 -5.08644 -5.5473366 0.47077623 -0.599416 0.14755075 1.7063866 1.2279773 -1.7549965 -3.9997668 4.3729587 2.3151283 -0.17546996 3.8668587 0.269181 4.1302757 4.014987 -5.1598125 -1.1771685 -0.49559128 -5.4720025 1.1830916 -3.4532595 -0.013882228 -4.958171 -1.5625148 1.0566416 -1.9374559 4.7723613 3.5309277 0.8434726 -1.4001739 -1.3121867 2.5558922 3.8296633 -1.1740553 -1.6268877 -2.4246573 -0.886009 -2.9153183 -6.794205 -3.6435041 -0.84496987 2.5893998 1.6188968 -6.2308416 -5.4677734 -3.2219603 6.572014 3.3637593 -1.0255553 -2.4880786 7.382186 0.57872 -1.7261128 -7.9331274 2.205159 -3.782646 -1.1645479 5.028243	Pandangolide 1a is a hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1. It has a role as a metabolite. It is a hexaketide, a secondary alpha-hydroxy ketone and a macrolide.
446755	0.5894985 8.670142 0.6695838 -5.3563423 1.0900354 -10.052073 -2.4845805 5.8730006 -2.159191 2.502206 7.911476 -7.4877663 1.7946682 1.4908619 0.2927034 -3.0615616 -1.1657819 0.41360447 -9.447529 6.2357597 -8.508181 -6.8180676 -3.136519 -8.101188 -4.3877554 0.9378223 0.93147755 5.715394 -4.304884 -5.7309794 -2.0113838 -2.9960957 2.7388754 4.9450393 2.5229845 6.0672793 0.34036326 6.6441045 0.31738392 5.1854367 -3.8617716 0.011410131 -1.1229867 -2.1568933 -6.383594 0.2899869 5.633071 -1.3282198 -3.8761322 2.2134268 9.247569 0.49036697 2.7713325 4.795168 4.184814 -2.7413416 0.79317343 -1.9179069 -4.905019 -1.1242812 0.13596025 -2.5519838 3.236723 3.8127313 -1.7379513 4.5430846 3.04945 1.904726 1.7606237 1.4141154 0.666229 2.2286353 -4.4761224 3.1390214 -3.2708356 -3.1439734 -5.471098 3.0108798 4.8246746 4.0942464 -2.8285933 -6.876832 -2.3621953 1.0618541 1.133546 -4.8239484 0.21832448 3.4939258 6.920601 0.26051953 -1.0495993 -1.6324499 0.68639445 4.0838947 -1.2252816 1.6592268 5.0228877 -3.3596225 -3.0910952 1.2299626 0.6521389 2.4572177 -5.3532987 -2.9123387 -2.4784796 -1.5606899 -0.9923657 -4.7356796 2.6007793 5.2986836 -7.3026395 -4.1674647 -4.6206517 0.8140295 2.4623034 -1.9125293 -0.4314597 1.3936375 1.5059638 5.222347 4.5106077 -0.11512928 -8.2395115 -4.817319 6.2813416 -6.8043594 9.128219 8.879228 -0.5951555 3.0206032 5.062795 -1.3454149 -6.9611664 4.9741225 4.949223 1.685905 0.849868 -4.5379267 9.802688 1.8498592 0.693272 0.010887153 -0.08799504 5.868485 12.035641 -9.150972 -1.3025432 8.3958435 -5.0570474 1.5948308 6.5350447 -2.7982583 -8.868039 -0.5123313 -0.28649214 2.1913838 6.868102 4.1180854 5.332551 -3.2204714 -6.850472 0.62026167 -6.588725 -3.1148748 3.6373966 -5.3633614 11.446991 5.7008142 -7.8248577 -2.722281 2.4629664 4.0256495 5.182525 -2.1820068 2.2393696 -3.9114366 12.992386 4.8343563 -7.050918 -3.9912639 4.7952514 -0.9212465 -6.9264755 0.50884616 4.692555 3.451629 -5.0625534 1.9550881 0.7156726 1.6558626 8.057571 5.8739963 0.9386341 -4.762756 -6.681076 -0.64436483 3.9464433 1.657288 -1.2579497 -1.5932895 -6.971827 -6.433276 4.5655026 5.8757424 0.9517531 -0.5688239 2.5454404 0.91230583 5.779275 6.428409 -2.0732663 2.9182577 -0.013647005 1.1995689 2.8089497 0.6084924 -5.731732 0.9376148 4.4835567 -1.4577127 -0.22270036 -2.0248497 -6.629782 0.5888126 -7.5276594 -0.7394486 4.5339117 -0.4719165 -2.0585687 -1.2552713 1.1363249 7.731898 -3.282756 -2.315147 0.16995947 0.97859323 0.56271356 0.73306036 -0.61520255 0.91291595 2.5751443 -2.3310003 -1.4723574 -0.5667878 2.836764 -3.7201047 2.4773407 -1.0190413 -4.869684 3.4906378 3.2638996 5.0237756 4.020252 -0.9022143 -5.060313 -1.6653887 5.131075 -6.3953695 0.54336524 -4.1479297 1.291085 -4.967866 -1.8467064 1.2726372 -0.70691067 -1.4958643 0.7440507 1.4042009 4.0742383 -0.58870363 0.7523144 1.175867 5.498205 4.974896 10.709765 -0.551055 2.7927563 -0.77809 0.9775307 -0.6844621 -5.715267 -5.0784054 -4.6104155 3.1881378 6.327122 -2.2264893 3.1654875 -1.390445 3.7334175 -0.6244618 8.721566 -0.20986986 6.012233 -4.7590184 3.058475 -4.0031767 -0.8993665 0.39552397 4.8422194 4.0648975	N-[4-(4-nitrophenylphospho)butanoyl]alanine is an alanine derivative having a 4-(4-nitrophenylphospho)butanoyl group attached to the nitrogen of alanine. It is an alanine derivative, a C-nitro compound and an aryl phosphonate.
131708297	7.9478073 7.425589 1.2330319 -4.8010488 -2.8383384 -4.3430476 -1.5611583 5.283442 2.2590454 8.977073 13.075291 -6.326352 -1.7990985 8.561373 2.997523 -4.6763997 9.787787 -0.44872335 -11.406186 2.1842341 -6.017055 -12.438659 -9.564296 -0.852913 -9.893608 2.1310408 -0.9408329 14.526096 -3.9367309 -7.795175 -0.5741166 1.1623213 -1.4785882 4.6600666 13.112086 1.40719 0.74480635 7.499043 -4.7805796 -1.072091 -6.3933516 2.2707634 8.077107 -8.345231 -5.9337025 2.292735 3.574175 -1.8892616 -3.074156 0.27160978 10.633868 -6.834759 6.998512 2.9784925 6.448455 4.5720215 -2.3280437 3.3417377 -5.919201 -3.2823534 8.893406 -7.2910957 -0.03867405 13.4458065 -1.8989348 -0.6647965 3.9019115 0.6640694 6.7313905 -3.7813156 -3.5066411 2.8527048 -12.504012 0.9679903 2.909555 -1.5211201 -4.464985 7.9590564 3.6019578 1.8349109 -4.690464 -3.2962418 -2.727915 4.0447807 0.6418226 -3.5840034 7.237443 -1.8444116 12.031228 -3.097697 1.6718147 0.6406653 0.40432113 0.36351338 -4.644952 6.283429 5.7540197 1.6052543 1.1618313 -1.0079967 6.302763 -5.0441747 -7.65726 -1.0152745 -0.75140375 3.2707548 -4.062232 -9.192535 0.84702027 11.305811 -9.883712 2.7127774 -1.2737321 -0.7782221 9.059507 -2.018654 -2.0242834 -4.7105217 6.076858 8.61524 7.7824345 2.6878605 -7.1140323 1.7065713 7.227095 -15.267706 12.163823 6.503151 -0.48877838 11.1597185 2.9080179 0.5974312 -12.171973 5.451705 11.2308235 3.1602235 7.8982444 2.9905324 14.517429 8.055763 -4.045169 -0.8954668 -2.4024043 5.9142203 4.683099 -13.647141 -4.185285 10.915895 -8.124472 1.1847662 -2.7041547 1.3056624 -12.301959 1.1260173 4.6096106 0.2077148 6.5209966 10.828384 11.281216 -5.177979 -6.3000946 4.2533784 -9.060176 -5.3407063 -5.1330314 -2.9262784 9.630276 4.5723014 -10.070889 -1.6244812 5.246446 10.642447 0.06772974 -1.272735 -6.00988 -5.3650546 5.2332754 7.305385 1.9961097 -1.5243434 -4.6281595 3.582896 -8.47636 -1.637005 5.064042 -0.08262205 -3.456378 2.114484 1.0051812 1.1431022 5.710498 11.381645 4.6502905 -5.308007 0.814332 0.08960524 8.161183 -2.7291703 -2.117077 3.5427117 -3.1159434 0.15456077 7.269631 11.743582 4.137502 4.5792146 3.7442157 0.4960907 5.007762 8.477793 -1.8166097 -1.8334417 -4.893722 -7.2885365 1.0199792 -1.3455735 1.9635106 -0.855062 7.679536 4.245421 1.9644177 -1.4050124 -5.6661034 1.164519 -3.6585412 -7.01743 -3.0281203 0.69774985 0.045037046 3.9953783 -2.9024558 2.8643847 1.1523446 -4.9590144 1.9675677 1.0895723 6.5465455 -4.471103 -3.186837 -9.666866 -0.8562003 2.4407213 -3.7219257 -2.7097552 -0.8127862 -0.6141234 -1.2344707 5.423208 -1.4809664 -2.4188719 2.5561798 0.5131243 0.7206098 0.9857577 0.5598626 6.477817 3.5833583 -6.574436 0.7168735 -1.4432837 -5.5020614 -0.8483118 -3.5630667 -2.0604398 1.0399109 -3.0086727 1.2443924 -1.0747129 5.5350437 -4.3857055 -0.60317504 0.50108886 3.0994253 2.7179277 8.264473 2.8123374 -2.2823405 -4.0057225 -1.3277754 -1.470895 -5.9304833 -3.8757246 -7.1997566 -0.49593157 2.4545329 -6.865383 -6.7758293 -2.7907348 8.819183 4.2288256 8.005236 -0.19924997 10.344881 1.5050005 -1.9156163 -10.717533 -2.6918678 2.4037826 3.6939502 7.8439546	Peregrinol diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of peregrinol diphosphate; major species at pH 7.3. It is a conjugate base of a peregrinol diphosphate.
439843	-2.0381541 1.0911256 -1.0118785 -0.5050491 -0.9843615 -5.787187 -0.048001975 0.27287203 0.79991466 0.4999956 2.8043008 -3.3127806 -0.9649967 1.7268804 1.4575429 -1.5759853 -1.0213076 -1.4006584 -5.990821 3.3188267 -4.1374664 -2.4758966 -0.6615009 -2.5211966 -1.6413198 -1.317672 -0.045427673 2.750728 -2.5954266 -1.338544 -0.88097703 -0.9778243 -0.3438446 4.118116 2.000338 3.0193417 -1.3594515 2.313329 -0.6627019 0.7357428 -0.95365626 1.2699258 0.112933815 0.4950137 -3.1971838 -0.68148124 2.2209442 -0.3867091 -1.2748408 4.2279863 2.0965068 1.7612972 1.8459547 2.0954866 0.8355032 1.784307 -1.4059671 1.7542179 -0.46370056 -1.9404275 0.2823239 -1.9452397 0.97469544 2.2907193 -4.0148535 1.660189 2.309489 0.8411493 1.5076873 0.40347865 1.1284575 1.1463145 -1.2022077 -0.50054395 -1.705535 -2.0614924 -4.076127 3.1356375 1.7689085 4.2124414 -0.062759474 -1.367112 -1.1322054 2.2207084 0.17587714 -2.3011317 -2.695792 2.1079555 3.3680677 0.06938177 -0.85217994 -1.4992665 -1.8075281 2.4947324 -0.15716644 1.2647498 3.307308 -1.0490744 -1.5355518 0.9219082 -1.2549142 0.44949743 -2.635848 0.26876646 -0.15730992 -0.45303348 -2.9246 -1.0105038 -0.24287632 0.87949574 -4.3609247 -1.6046011 -0.33865017 -1.2705117 0.2566063 0.058193132 0.7149226 2.6721163 -0.3922122 3.8652213 1.9688525 0.66066116 -2.6680036 -3.1608214 1.6726617 -1.7030358 5.074272 1.5300441 -1.375816 0.72830397 2.0098612 -0.5730958 -2.1037066 2.7889163 1.7007549 0.11918989 1.6499414 -0.92924136 4.0012026 1.0191365 -2.7625368 -0.1662614 -0.52793705 0.13431953 5.7660413 -2.8668833 -2.8075316 2.542189 -0.5732508 -0.33078602 1.4794667 -2.5220819 -0.4162791 -0.12378083 1.3831056 0.9171694 2.5465913 0.38362935 2.524003 -0.335965 -2.0454822 0.5117072 -1.9700915 0.100936696 -0.558939 -1.8328748 4.9909654 1.05595 -2.8965456 -0.7299549 2.1943393 2.9059465 2.0477219 0.3280254 -0.99808717 -0.24581221 5.1774936 4.0551662 -1.9634873 -2.6613762 0.19360936 2.0193422 -2.7716017 1.2656565 2.0200715 2.3198173 -0.60919505 0.6711333 1.5861224 1.0458047 3.165239 3.1406524 2.9428833 -0.17519008 0.25443712 -1.6540421 3.1348605 1.0142727 -0.19902359 -0.8812424 -2.6503947 -1.7325476 2.8369184 3.5809221 0.38314462 1.3483604 0.7437644 0.63667256 1.7718276 2.805667 -0.92774314 -1.0791821 -1.8996735 0.12606919 1.4929882 1.0151005 -1.2490103 -0.72461444 0.78062177 -0.38695496 -2.2275593 0.07803331 -3.0310223 1.9810938 -1.9982398 -1.7352679 -1.2124317 3.1782427 -0.044510383 2.3329632 1.0974956 4.258336 -1.1669638 0.59253794 0.28373912 -0.34714893 2.0090966 0.22908276 -3.7468538 -1.1240577 -0.74711645 0.42948002 0.20769069 0.33137432 -0.12854889 -0.21684028 1.5118486 -1.809842 -2.1558175 -1.08316 1.0318862 1.7160506 -0.13155365 0.789629 -2.0396535 -0.108257204 0.81712687 -1.7148398 0.63848996 1.1982114 0.35521162 -1.1616668 0.9372895 0.34505725 -0.23723131 -1.5632755 1.629971 0.8070981 0.58713704 -0.01404649 0.7450393 -1.9885982 -0.015908688 3.864921 4.662787 0.6822256 0.19672076 -1.1533161 1.314138 -1.4942505 -3.3726373 -0.7183008 -0.5992373 2.9752252 4.5781507 -2.1574142 1.2067422 -0.40370092 3.470283 1.0987785 4.9112034 -2.7876437 3.9204037 -3.235997 -1.2389232 -2.6625237 -1.9049455 -0.6099269 3.4834888 1.2503283	(R)-2-O-sulfolactic acid is the (R)-enantiomer of 2-O-sulfolactic acid. It is a conjugate acid of a (R)-2-O-sulfonatolactate(2-). It is an enantiomer of a (S)-2-O-sulfolactic acid.
7020201	-0.7093063 2.990807 -1.2607033 -4.992029 -2.0173218 -7.2110434 -0.5460706 1.4083045 -2.8648317 0.3462906 2.3172317 -6.8664613 0.033958733 -2.2867901 -2.3616617 -2.9973311 -0.9590188 -2.1504354 -6.9530883 3.10641 -5.4145136 -4.4175067 -1.3523785 -4.0406666 -2.818473 0.9329202 2.1076076 3.1645174 -2.0064027 -5.0071683 0.75418115 -2.8976085 -0.27388877 5.5563245 3.5747051 2.6109862 -2.6657543 2.49529 0.48328876 6.414676 -2.2791853 0.8403057 -2.1017642 -1.6847154 -6.993743 -0.41063473 -0.2664763 2.3822029 -1.8633418 4.5316854 3.8395538 2.2900863 -0.60537344 2.620811 2.7477515 0.7536136 3.2010798 0.6528468 -0.6285758 -3.2481935 -0.2173548 -3.654782 5.0234394 3.8285494 -5.3438253 3.5122967 5.1466703 3.8889198 -0.7867597 0.8195164 0.87439734 5.3000174 -6.6778746 -1.629216 -2.7757723 -1.0961596 -3.4573033 0.08923748 0.8438066 6.6414843 -5.0816674 -2.6284127 -3.6352508 5.4451904 4.2217927 -3.8593032 -0.5035199 2.9208813 3.960069 0.63119906 -2.13431 -0.6230753 -2.0858161 3.759054 -1.9221221 2.883013 0.5319277 -0.02617295 -3.8720305 0.94336104 2.773905 0.20204017 -2.2533095 -2.4718783 0.10478831 -3.4349353 -2.3586464 0.45554322 -1.9785751 2.790194 -2.8088648 -4.0458517 -4.4732494 1.2912121 1.61632 -1.3610289 3.165014 3.9811957 1.7184844 3.8230455 1.0775733 -0.6893437 -3.413762 -0.20031932 1.2983729 -3.9516819 7.2795286 7.034332 -0.58076704 0.15300128 7.2156997 0.39207134 -4.744642 4.2041965 3.8229434 -1.6219531 -2.5789294 0.5060241 8.981193 -0.50912964 -1.4444551 -2.5658069 -0.35382846 3.2189178 6.2936697 -6.8207045 -1.9589887 3.4361794 -3.4728665 -0.4841289 0.72575194 -0.9388272 -4.253071 2.0151465 0.504525 -0.06409201 4.700939 2.7153265 3.9741209 -2.7827933 -4.9253545 -0.2379437 -1.0025061 -4.9222307 0.20984203 -4.6488004 7.722603 3.0216866 -2.664321 -0.51060283 -3.0150545 4.6225224 2.172508 1.697388 -0.6557339 -2.882781 7.483245 6.187578 -6.24785 -8.776686 3.621462 -2.1183634 -3.833472 1.7250628 4.0875645 2.2405555 -2.764351 1.1418784 3.9281926 4.349226 6.336562 5.0193315 2.5355163 -3.9215064 -1.5717096 0.08608255 3.3815985 2.5134835 1.5114225 -1.3533435 -3.9803083 -1.2864591 1.1793488 3.2954342 -1.0395453 -1.268249 4.074819 2.1193001 3.7420263 2.680149 2.0598917 -0.4376876 -0.38260442 0.43014988 2.1324964 2.6359034 -4.059374 0.24598315 3.1502335 1.1115848 -0.2958337 1.2303592 -3.6626637 2.055194 -7.0402255 1.1926613 -3.024539 1.0829391 -5.3156276 4.2725506 0.7671401 3.4182098 -5.8328395 -2.2766006 2.7323828 2.4058008 3.608093 -0.9000358 -0.48039198 -0.5942107 1.1680357 2.5552151 0.27708307 -0.17560126 0.80626357 -3.0022418 -1.1477909 -0.2584953 -2.9098582 0.2887951 5.2152424 1.4837571 -2.1411967 3.3433971 -1.8551983 2.0770698 4.137922 -1.88064 2.122076 0.26428166 0.5530836 -4.028091 -0.57620835 0.68365574 1.9917877 1.6024642 2.9662855 2.9385753 3.9778616 -2.9019873 -1.9966836 -0.2943742 1.6221508 2.762923 4.469906 -1.2699611 -0.26271558 0.030533329 -1.8009853 -1.8043339 -3.5480187 -0.21724032 0.12531753 1.8823227 4.1882796 -0.7005457 0.38146624 1.2721909 1.4549513 -2.6187086 7.4362 -2.038471 3.14567 -4.465385 -2.41733 -5.8499155 -0.21797362 0.3391354 2.477251 2.518648	Val-Asn is a dipeptide formed from L-valine and L-asparagine residues. It has a role as a metabolite. It derives from a L-valine and a L-asparagine.
1593918	-0.5720204 5.956672 0.65751445 -2.7844894 -4.48951 -8.100858 -3.2979767 1.5931668 -2.5491748 1.2689567 5.395331 -5.1384196 -1.3201702 2.2842205 -0.6025096 -0.6028078 -1.0977786 -0.5571779 -9.064594 2.8005626 -6.2274165 -5.4157057 -2.0867076 -3.7160373 -3.791938 2.4329157 2.4631844 3.6033607 -1.8325286 -5.0667896 0.11102073 -4.478744 -1.1147798 3.2820683 4.8184032 4.1149354 -0.5623112 2.3559105 -2.6053896 4.6488233 -3.192061 -1.6663847 -1.3356416 -0.7832476 -2.6353781 2.1598082 0.65250695 1.5903246 -3.0938203 3.5722735 5.300848 1.6666212 1.7508767 1.5250615 3.4075453 1.1907725 1.4289296 2.3964553 -1.6798574 -1.122804 0.15581036 -4.0173736 3.0548608 3.2935088 -1.6769671 0.944985 3.8779945 0.6020275 -0.8328739 -1.136258 2.7538643 4.702328 -3.2412467 0.03890758 -3.6541345 -0.18519256 -3.6466792 0.37211227 0.46570787 4.21329 -3.632383 -3.9774425 0.16454965 1.5025368 1.4034604 -4.6591773 1.2725037 3.0917444 3.7464535 1.0528232 -0.7515452 -2.700809 -0.72081965 1.2099622 0.0823959 3.7495883 0.39860886 0.21675256 -3.255361 0.57352805 3.6796148 -0.27730405 -3.6137238 -4.2949023 0.25117233 -3.0621364 -3.443094 3.6264498 0.15587534 -0.46786284 -2.2223802 -4.1140294 -2.8812068 -0.12262802 2.635658 -0.9709114 -2.0834827 2.2188745 2.9378781 2.8756776 2.6772454 1.3335036 -4.1830726 -0.5569359 1.3128301 -2.985172 4.3816714 6.7310095 -2.5856655 -0.118429415 3.3838484 2.231039 -3.845804 1.2362634 4.4906282 -1.9380176 -0.54881066 -2.0428813 6.462719 -0.3450426 -1.3198938 -0.8232647 0.19944513 4.519269 5.604668 -5.5590124 -0.1647639 1.9085264 0.053776562 -0.629549 0.69533134 0.011837818 -6.215597 0.40281507 2.6106904 1.260365 3.7177906 2.3448439 3.2387464 -0.93970746 -3.8672662 2.2358718 0.10445604 -3.542432 2.2187917 -0.8520261 5.3942137 -0.26467344 -1.0087478 1.380013 -1.1021688 5.594838 0.95246977 -2.003862 -2.3037758 0.71320754 6.4174185 4.9050994 -1.9402819 -6.874956 -0.3145374 -0.6158914 -5.7317114 1.5563765 1.228792 -0.440423 -1.3665557 -0.41558498 3.613342 2.4460275 3.1853096 5.0632634 2.0667856 -1.5079464 -0.0374555 2.142537 2.2898917 1.2198508 -0.38183007 -1.9416589 -1.3224494 1.7090621 2.3266287 1.6042176 3.4938607 0.2578336 -0.27402014 0.47093886 4.009023 0.4294497 3.506711 -1.1757107 -0.14516744 1.4425997 -0.21770746 1.3448949 -1.6620839 -0.35383523 2.6149216 -1.5157049 -1.333112 1.2337979 -0.29014432 2.0221875 -4.3125987 -0.15199731 -1.9131789 1.3365272 -4.023555 4.1734653 -0.24489135 2.6565568 -1.1109459 0.36576205 3.7019253 -4.4018326 1.1373113 -1.357878 -2.8115332 -2.595347 -0.23449145 -0.58283496 1.1414629 -1.771576 5.41502 1.010357 -2.8066583 0.15865862 -1.8253434 2.606561 3.6761315 2.2988453 0.16567098 5.164703 -0.4336372 -1.2651054 2.5119097 -1.4327146 -0.061656367 2.5222661 2.5944011 -2.6513638 -0.3199531 -1.591321 -0.66852176 1.9517047 3.2713084 0.6077999 4.6581244 -3.0976286 1.5829623 -1.3534448 -2.8067222 1.2514246 5.4710684 4.7470036 0.8554856 -1.6314728 0.3259263 0.14255337 -1.7133603 0.5556896 -0.83337724 2.5149457 6.8758736 -0.39562663 -2.2427945 0.8267776 3.8991253 2.791604 3.7083342 -0.074068844 5.1898465 -6.311345 -2.0806558 -3.6833158 -3.6355166 0.806962 4.144254 0.90143144	Aldehydo-D-galacturonate is a galacturonate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of an aldehydo-D-galacturonic acid.
132282530	6.0327187 9.258892 1.2869588 -5.381158 -1.6838849 -7.468001 -6.6159306 2.6151843 -9.582543 8.617673 12.240964 -6.32439 4.7301683 3.875329 3.169335 -6.083377 7.0895047 5.5399733 -15.442047 4.935658 -1.3992363 -4.958729 -2.5453598 -8.6882515 -7.4020333 5.2278543 4.6073685 12.246869 -3.788998 -7.605444 -0.17579444 -4.2364173 -3.414239 6.0261636 16.356739 6.6955194 -0.3215215 7.7002335 1.2176278 3.1845315 0.85234404 -5.550819 -0.35272756 -0.16015328 -7.557148 3.65531 -1.0630536 2.0389807 -2.223466 3.367385 8.039434 5.203386 6.099404 5.5246687 1.6724633 -4.9562263 -3.6739295 1.0363963 1.9161448 -4.9516797 1.2781723 -7.745265 -2.126015 11.104618 2.4216743 0.37513134 3.2638786 0.68532205 5.8639646 -11.22378 6.0476017 -1.6967683 -5.637634 1.2685568 -0.45581022 1.3796555 -5.8779984 9.318992 2.5909822 3.2803926 -4.321624 1.0891631 1.9480338 11.451472 2.361655 -1.1303288 -2.8869789 -2.0892897 10.145422 -7.4229736 3.9196186 4.315765 8.53287 -2.0040817 -3.0541124 -0.44523644 -1.3464125 0.36558145 0.7642916 2.397478 4.798326 -0.2682081 -6.6720695 -0.82827187 -4.944026 7.742163 -1.1950094 1.213387 4.304811 6.205099 -4.651073 1.3916683 -10.426625 -6.333121 -0.016650347 0.024319455 -7.809994 8.188498 6.691136 9.914225 13.003541 -0.13244718 3.753525 1.5666847 9.8992605 -19.973444 10.845205 11.497658 -5.566893 9.786468 8.987599 -5.680994 -5.619845 4.805046 9.971827 -4.758853 4.0886536 1.0126355 12.386078 5.840593 -1.8676617 0.2535153 4.1973658 5.6766863 10.0405655 -14.12866 -5.2758303 10.452723 -8.755417 -2.809082 -1.3647515 -2.218389 -10.266049 3.3935122 -0.38145933 -0.74316865 0.5142694 9.335774 15.100282 -3.2356806 -12.792404 6.9788947 -0.88560003 -5.036242 9.599408 0.5288641 5.6634817 12.823461 -4.1173534 4.256052 -0.4665545 9.522209 -0.050069023 3.8715615 -2.5181587 3.1148138 12.719255 3.4046516 -5.344425 -2.8731031 1.1296506 2.6762757 -7.879625 -1.2797221 6.272901 2.8731537 -5.1149325 -3.2479813 3.0381532 5.5502963 3.166967 10.632547 1.6786506 -2.247102 4.276432 7.070917 7.916685 2.849913 7.2977476 3.8001704 1.7142661 2.2261527 1.3614638 0.945269 3.0264635 -5.9145436 1.339437 -6.9661613 3.0484738 -3.2665014 -1.8188951 3.3333023 7.527646 -9.78874 5.217741 -3.5766797 1.7161222 -7.131427 5.836705 -4.3348923 -2.9878006 9.087686 -6.0415225 4.347706 -14.277274 3.892851 -9.533699 -1.0862807 -3.7398078 6.016104 4.5775995 1.6600109 1.127628 -3.7627637 1.8819867 -1.179125 7.8929086 -4.1859484 -8.502922 -9.7761755 -4.456869 -2.6940331 0.33024967 -3.976023 -0.24161234 6.0585027 -2.485784 -0.8406179 -4.8075304 9.33653 8.927998 2.090079 -1.2944837 2.2596004 4.600647 -4.384323 10.005429 -2.9742496 -11.117214 -6.4935684 3.2435546 -6.69771 -4.149173 -4.263089 1.0736381 2.2100468 9.796599 -3.4922938 9.036737 -1.6913084 -6.063488 -2.5353494 1.2113156 1.2873518 -0.9857774 13.040922 -0.91024387 2.39192 7.100855 -4.6614957 -8.497896 7.0578723 -3.224214 2.4814188 6.616822 5.8764105 -0.20095357 -3.0702603 8.899016 8.34831 4.957617 1.0035855 4.882649 -0.04258611 2.956273 -1.8954225 2.0645282 1.8176256 3.1773312 3.2266467	(16S,17S)-epoxy-(7Z,10Z,12E,14E,19Z)-docosapentaenoic acid is a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid in which the chiral centres at positions 16 and 17 both have S-configuration. An intermediate of specialized proresolving mediators It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (16S,17S)-epoxy-(7Z,10Z,12E,14E,19Z)-docosapentaenoate.
91825676	-9.656476 18.69923 9.821796 -2.4490397 1.4221997 -55.078014 7.22305 -2.1550777 33.390354 12.715547 -0.94570255 -12.846802 -27.799456 18.31113 15.19112 -7.3985734 15.921516 -25.715904 -67.00667 31.622433 -17.059818 -43.808437 -31.452394 -13.090603 -24.734997 6.1200523 7.1896186 17.959991 4.858864 -17.700136 7.662012 -5.8357353 7.58248 24.87434 47.884766 0.07971105 -14.896964 29.244484 6.1312723 0.40734226 -30.035995 12.407287 -5.881491 2.1340482 -8.3727045 -1.5547969 -3.2851708 19.897003 -2.2994182 59.82086 20.510483 -9.342991 29.3077 4.2362504 44.58462 0.81369865 -11.585292 28.955324 -11.103043 -5.7249165 12.791229 -19.999475 3.3681748 15.686096 -18.352184 0.6827687 13.686048 11.952598 -1.223285 -21.198624 1.4815984 12.426818 -32.36263 12.3685 -0.7351092 -19.558176 -50.27532 30.99958 -0.9328541 7.999349 -29.807611 -19.603428 -15.722379 9.299893 16.916222 -7.858427 24.43289 6.413347 22.977104 -9.349963 -5.0022726 0.410183 -1.3983371 11.160773 -6.7302065 -13.184388 23.938974 8.073634 1.8742886 -11.173386 28.444313 -3.9466503 -38.454018 -1.455832 26.184523 11.82825 -5.216233 1.8719416 3.677598 15.6401005 -22.12056 17.920135 9.763811 -4.8793373 40.950417 -27.38421 -10.872759 16.089806 28.746159 22.56622 25.546837 10.338896 -30.332474 -10.540628 20.081463 -55.829353 48.012745 22.430931 -35.751537 23.045227 0.055002812 12.088124 -37.501743 49.12149 59.193756 12.54073 13.183815 -10.546902 44.8451 39.65422 -23.300402 -1.6392615 9.106185 12.639834 60.965702 -21.856947 -21.372473 46.37048 -36.493004 5.3205366 23.206558 12.364981 -27.079548 12.459358 0.30558813 14.17446 52.012486 27.907402 56.07519 -13.170417 -52.783993 3.1513073 -25.162497 -0.99999213 16.51509 -7.3004494 77.7124 23.241615 -33.1812 -0.68942654 23.274765 32.876183 22.398731 -4.7277083 -9.67345 0.23728223 36.567036 37.026974 -9.465577 -7.154926 -30.476498 6.448442 -27.660494 1.0489221 2.1553009 -10.914767 6.2821126 -21.43794 10.611447 -2.0338044 18.483107 15.076532 7.945263 18.999922 3.5591476 18.816738 5.3490577 2.399677 6.6605716 7.209116 2.265851 -4.664094 15.545661 39.389904 14.351484 -2.244096 -6.0597496 2.5871005 -1.4846892 22.013628 5.3101535 -8.508279 -20.925575 -11.528853 -14.6649475 24.21398 -5.4408994 0.44926625 12.388343 -15.779446 -6.1608667 -1.2931404 -2.2977877 26.600164 -12.196478 -26.530905 -27.353697 10.023196 12.296377 15.092826 -0.6312169 7.418042 6.996893 3.1416874 -6.534188 4.528396 29.108242 -3.112678 -39.974384 -18.048512 -8.340094 -2.0814073 -1.2834299 -8.149556 23.260578 6.9504766 5.775342 -20.0398 -7.775371 -7.4195743 10.439554 9.371803 -18.079395 17.31215 17.17062 23.239916 0.8881013 -40.66453 -16.891705 11.773597 -20.344408 -17.513927 5.9669847 -4.7924156 5.744008 -10.632151 19.036716 16.990776 29.986172 -6.646058 3.3951292 -0.49217638 4.3636856 3.2910254 42.34179 37.35477 -5.8695717 -18.683512 20.821148 19.060991 -0.9268926 -7.5242596 7.8166823 2.864507 27.326162 -25.332783 -16.785463 -11.104686 34.77327 9.29372 14.986556 -18.018972 48.619965 -5.8674483 11.478329 -43.329716 -8.019244 -11.021129 23.166298 10.430872	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino heptasaccharide made up from two repeating (1->3)-linked N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl units that are in turn joined to an N-acetyl-beta-D-glucosamine residue via a (1->4)-linkage. It is an amino heptasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
71581234	12.536135 25.962908 8.782957 -16.256819 7.347235 -28.350756 -10.184381 20.499521 -6.1198244 20.696306 29.330006 -22.464273 2.8506353 5.5663147 5.619583 -15.666646 6.9176974 9.196211 -42.67075 11.005022 -23.792017 -19.379133 -16.62225 -31.654354 -21.281837 18.022995 5.386239 30.267288 -15.626434 -21.158056 -0.103794165 -9.72006 -1.1034884 20.873775 32.68011 17.076044 -0.52278256 35.439743 -2.4932508 14.052643 -12.559122 -16.229689 -5.6915627 -9.9675045 -29.308388 3.416669 5.6749754 3.0075285 -6.876993 13.84096 32.684475 6.1711245 23.306763 18.29755 22.879803 -16.363728 2.462575 -2.6332076 -7.410508 -16.644138 4.5734982 -26.180363 7.273894 30.291601 5.770329 0.21916795 7.188596 0.011500299 10.783375 -8.599572 3.1868548 2.2975395 -23.718596 12.997818 -3.8356256 5.9472957 -19.36993 17.307476 10.256367 7.5739455 -15.932418 -10.696467 1.7233506 20.317629 5.2406683 -2.4837358 13.743361 9.74281 31.080448 -19.424307 -0.06709145 7.3116465 17.464634 -1.5022459 -8.975618 -2.2263997 14.764996 -1.0591486 11.456265 13.529956 16.278362 13.6641035 -17.240725 -1.7630503 -15.825568 6.0794206 2.798575 0.113838464 15.430534 32.833996 -24.488014 2.3922536 -25.17602 -7.173529 14.946586 1.612611 -10.080996 7.923495 23.302988 26.363367 38.55759 0.41502774 -25.785707 0.099234775 21.461039 -47.64798 37.889233 32.435036 -4.2839026 32.50579 28.14508 -12.99793 -21.235325 21.588432 33.667233 -4.0560055 15.0993 1.5897413 41.58748 16.620996 -7.7823024 -4.6601014 7.475688 22.299232 39.392178 -42.9954 -11.019694 40.976685 -33.277378 2.150494 16.086658 -0.36306942 -32.774765 4.9043217 -11.997096 9.142176 20.040344 33.182243 42.135513 -12.278356 -26.746475 9.110302 -24.751375 -19.367182 22.49284 -8.525172 29.24372 26.46392 -22.670109 9.000296 9.821214 22.461355 8.301018 -3.9706721 -0.11394584 -5.4051604 40.12847 13.467892 -13.834161 -18.74197 2.42914 3.338672 -12.13024 -2.8912132 21.969683 5.689 -6.838979 -4.3662305 11.06994 11.828838 15.940988 29.301958 -0.47711164 -4.4977274 -5.998711 10.137786 6.673706 5.0524287 6.0983324 2.0656028 -14.252865 -9.828948 14.902888 18.022146 7.180975 -7.0553417 3.7619886 -6.7397213 14.69604 10.229721 -4.8628764 4.3828588 10.30063 -11.367431 2.1397302 5.5355396 -7.9219766 0.513953 23.435677 -6.7909794 -8.23195 3.8037257 -17.035742 12.04718 -41.500298 -4.4126735 -13.603185 -3.1837087 -7.427893 8.289889 1.7406571 15.079568 -10.206885 -13.395595 3.919064 2.2867975 33.985813 -6.568997 -10.191644 -7.4557505 4.3476367 -4.57007 2.7483356 -10.676387 13.904434 6.762419 3.956308 -7.699916 -9.075116 15.572265 23.991154 6.985363 4.2854285 2.9558623 2.0836735 1.4735053 16.079142 -26.765785 -17.538311 -12.315686 3.6030996 -15.089021 -5.9346423 -9.798932 12.948203 -3.040301 10.761563 -5.4799013 21.730276 -9.820879 -9.016875 1.5790442 14.267675 2.8405216 18.54988 23.360617 -4.3552485 -14.628162 12.949671 -4.3338513 -6.5971045 -3.349649 -15.019091 -0.5966933 24.683104 1.9222351 2.0266905 -11.891291 16.979992 6.2606955 24.92244 4.271038 21.054184 -5.6516623 10.909079 -20.836752 4.276569 9.425272 8.838494 12.112745	(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA.
3084961	-4.387508 6.5447955 -0.32532427 -2.088264 -0.79942834 -16.462013 -6.2116804 1.8413895 3.7260652 2.1471941 6.211549 -9.35249 -4.603799 13.954365 8.208007 -2.0652335 6.7787833 -2.8510494 -20.482327 10.290675 -6.2434225 -8.633996 -2.773817 -7.4051676 -2.4173906 0.21790245 -1.8563962 9.164593 -1.855892 -4.3441515 -0.24656694 -0.8906282 6.4059653 7.4066753 7.039428 5.4623637 -0.20043735 4.9453206 3.243344 -0.96848947 -6.145927 4.431469 -2.223618 -6.157616 0.7715961 -3.3448772 7.891016 -3.1666696 1.1504413 13.071171 9.378068 -1.7246138 6.0228043 4.5244694 4.3273993 2.2985518 -6.9290524 -1.5534335 -6.0916867 -1.8013062 -0.62998956 -4.9468865 -2.3974254 4.222387 -2.9654927 0.2765628 1.9183292 3.8588066 -0.844532 1.6124388 3.2069583 1.7177805 -5.1648793 2.5042918 -2.5212293 -6.287626 -13.2080765 15.196834 6.5858226 9.524365 -2.8557947 -8.539845 -0.4997921 1.8909566 2.3887916 -2.6499414 1.7155907 -2.056469 11.833822 -4.628957 -2.665226 -8.207609 -0.6489336 1.4869447 1.965967 -0.8748405 3.892035 1.6055524 -3.8895364 -2.2118247 1.5357325 -7.647467 -10.911703 -2.6615798 8.102589 4.142033 -0.5141874 -5.4458556 3.2556186 0.581493 -6.420864 -0.4244238 -2.2640195 -1.6429915 12.699915 -7.9751654 -0.2576847 1.7709035 7.2257347 8.760916 7.5859346 1.2035675 -8.665176 -4.7386994 10.3115015 -14.203376 10.914852 8.389838 -10.380838 3.8447392 3.0435448 3.0628946 -12.044921 7.349004 18.810045 7.540623 -0.13408992 -5.6209126 7.9975863 12.639074 -6.046649 -2.9021337 -0.506539 7.0245404 19.6846 -9.332537 -3.9540842 5.8057666 -9.689645 1.4320239 13.112204 -3.4726198 -16.89071 3.5072303 -4.0322757 5.448366 12.255309 2.7639196 7.4372306 -10.809479 -10.713497 1.4571866 -5.0887847 -3.5117965 11.638272 -4.677904 22.283085 8.468477 -6.7816873 -4.468534 3.7406676 5.6257315 9.462549 -2.6433513 2.1555705 -1.3254138 9.73926 5.4535885 -6.6265035 1.6670039 1.7062564 -1.012731 -12.773604 -2.9827995 4.274334 -2.7039545 -6.0935874 0.9710875 0.6423426 0.5667535 8.265344 -0.39909378 2.2321908 2.0239184 -6.7273417 1.0018569 4.789901 -1.1380848 -1.3851185 -1.7794086 1.1754404 -8.165767 3.8570921 8.574839 0.66201663 0.05594626 -1.339042 -1.185096 5.1060452 5.7189813 -1.8016753 5.860277 -2.6046062 -0.49230295 3.8629882 4.6364875 -2.835617 5.1600647 0.8294692 -5.680146 1.2881547 -10.187643 -6.2241063 0.51034224 -7.8658867 -5.3903913 5.29655 -1.755315 3.877997 -3.9505634 4.0048857 11.30933 3.7155747 -1.2355673 -4.6724453 -0.22056192 1.762589 0.52484226 -5.2028303 -4.2250886 -1.6693531 -7.87943 -7.06027 -0.06626494 4.0952477 -2.0348577 5.5186915 -3.1992068 -5.1355343 0.44373608 2.5357873 7.3404884 2.5956535 1.6914821 -1.3062317 3.52128 3.9456878 -11.545106 -0.21107143 -5.238037 -4.0341153 -5.908477 -4.535619 5.533149 -7.4383645 -2.1833632 0.16858393 1.8800119 3.9343803 5.3762803 4.533849 -3.3120143 1.4520373 11.588273 15.8360815 3.320403 4.187087 2.5640476 4.0007634 0.46651542 -9.090763 -8.716302 -4.951365 6.9903054 8.77988 -7.1733794 2.1634524 -1.9700518 11.455449 2.5754335 2.9689162 -2.0958188 13.879175 -4.0666323 3.856796 -8.925119 0.07809216 -4.0411015 5.087611 6.313523	Wogonin 7-O-beta-D-glucuronide is the glycosyloxyflavone which is the 7-O-glucuronide of wogonin. It is a glycosyloxyflavone, a monomethoxyflavone, a monohydroxyflavone, a monosaccharide derivative and a beta-D-glucosiduronic acid. It derives from a wogonin. It is a conjugate acid of a wogonin 7-O-beta-D-glucuronate.
6275869	0.5038179 1.8574319 -0.1002813 -2.91056 -2.6243038 -6.264203 -1.4322355 1.6821024 -2.405402 2.537959 4.6227837 -4.124198 2.514198 -1.2910398 0.98143876 -1.5804374 3.1732965 -0.46935308 -5.824093 3.4226549 -1.4362385 -4.4443893 -0.3044919 -7.2778454 -2.6249547 1.1836673 3.2679138 7.001328 -2.9533029 -4.896747 -2.256734 -1.4626827 1.1532347 4.2048345 4.036327 4.536466 0.51899093 4.256963 1.838518 4.6466537 -1.8111138 1.4073421 -0.555032 -1.2426139 -3.218712 1.9891242 -0.36114872 -0.5451335 -1.7590373 1.2747551 3.516156 1.2874062 0.056900263 3.4175048 1.1552724 0.66172093 -1.1153314 2.058096 1.1759441 -2.2138307 1.0083001 -2.1134658 0.99543774 3.741719 -3.361613 1.8459578 2.0669217 2.0997632 3.436803 -2.1499114 4.316543 3.1287925 -4.8255715 -0.5900291 -2.5528498 -2.5125635 -5.995231 2.7979355 2.6256285 3.856194 -2.863026 -3.5046182 -1.5843962 4.118816 2.2703364 -2.9327192 -6.0356774 0.98362905 2.3362787 -0.5029337 -0.29007602 0.07910161 2.4078155 3.5436552 -1.0322235 -0.47854272 0.45438588 -3.6098173 -2.9209318 -0.07211588 2.5097623 -1.7511088 -3.4173427 -2.8707306 -1.5948931 0.8641021 -2.5073996 -0.5062319 0.71310484 2.3242273 -0.44750878 -0.56907487 -5.375519 -3.1934962 1.1563073 -1.4305109 -0.9540857 5.5897574 1.1307 4.7014265 2.9611063 -1.0408474 1.0477492 -2.6560583 1.7668431 -4.151725 4.989241 4.5950356 -3.3862214 1.2837754 1.2325878 -1.4922043 -5.2834535 3.0188425 3.7921047 0.507809 -0.06457955 -1.035436 8.78103 2.6108189 0.16286993 0.6039027 -0.40109912 3.3106816 4.583578 -8.862185 -3.789679 3.3348596 -0.6292846 0.18365517 -0.95899606 -1.2755725 -3.2286448 1.1504332 1.8104675 0.6091783 2.8491414 2.7422562 5.9439445 -2.6515472 -6.568009 1.8398293 1.4178497 -2.4466937 1.2823334 -2.5189312 5.775874 5.440438 -3.3433921 0.30977666 -0.18782198 4.447163 1.9748687 2.1983569 -1.2635946 0.5812642 6.249153 2.9179153 -2.3936243 -2.3974102 3.035371 -3.8350596 -6.3446198 0.2900588 2.8882337 1.4601257 -5.063977 -0.1078774 -0.405272 1.14211 5.0354047 3.7757595 3.1657815 -0.71039826 0.034910902 2.4055693 6.9713283 0.13296995 2.1718562 -0.33831733 -3.5382714 1.0768379 0.7326201 3.2338364 -1.9763181 -2.546069 3.4403465 -1.4096467 2.6535943 0.1837031 -0.4566276 1.999877 2.5483868 -2.775067 5.7370887 -1.3083522 -2.6846092 -4.0604095 3.485677 -0.050792992 -0.2930434 5.33929 -5.7040977 3.7857552 -4.346378 3.139144 -2.2093215 4.5309496 -1.2108006 1.9135106 1.4017177 2.7039547 -2.8314335 -1.540631 -0.8513177 -1.4220383 1.536752 -1.8664769 -5.6817493 -2.0775268 -0.5817194 0.30903465 -1.7944416 0.31907558 0.76398146 -1.6469012 -0.91620445 0.12637085 -3.501472 0.08694174 4.7000737 1.3253696 -2.1013298 1.0452074 -0.6961514 -1.8027151 4.9981155 -1.8589348 -0.36012048 -3.0214121 0.39788195 -4.9885373 -1.1521673 -1.6634413 -1.9074525 2.0367677 5.1597805 -0.7033489 1.4307257 -2.9518037 -1.7684457 0.083837986 3.683031 4.378734 -0.021837834 2.9834144 -2.2745314 -0.30530426 -2.0559924 -0.95233935 -5.2629166 4.0127993 1.4619169 -0.8064548 -0.33514825 0.035222903 1.3342619 -0.6290755 1.7646017 1.2760104 4.9398675 -2.0137136 0.7574883 -1.6322964 -1.1147081 -3.0722198 0.9785503 -0.26254305 4.900592 3.5724454	3-carboxymethylmuconic acid is muconic acid (stereochemistry of C=C bonds unspecified) substituted at the 3-position by a carboxymethyl group. It derives from a muconic acid.
56927786	3.5024145 9.734898 -0.5442988 -0.9108529 1.7333403 -10.498719 -4.56094 7.380141 5.8877516 4.1097617 5.751286 -8.794427 -2.482363 10.6889 1.8245184 -3.3094616 2.488342 0.03064819 -16.251009 5.7861934 -7.2952228 -6.955167 -9.936344 -3.4328673 -8.103431 0.6897235 -2.181846 5.753757 -0.8623574 -6.5926714 0.42356116 0.66878104 2.9400387 4.9825277 10.189343 1.8590006 0.8489901 5.313905 0.6781815 -3.466771 -4.8667645 2.1049047 -0.8920592 -2.0773299 -5.4432907 1.6955966 4.2232075 0.22158533 0.1117936 2.0205677 8.412829 -4.033629 4.758114 4.9538245 5.1773615 -2.9599957 -1.175487 -3.6577175 -6.579538 -3.6165476 1.893349 -2.2265131 2.3700094 4.5669613 -3.1714175 -0.5717142 1.3710304 3.7356308 1.3224239 -0.5921983 0.77674246 2.1620178 -7.711638 0.1265688 -1.1264867 0.2832179 -7.845675 6.768999 4.1527095 3.9940038 -2.1810386 -6.7885027 1.7897586 3.419486 -2.0669293 -0.4092327 7.5559673 2.8766026 5.867394 -5.6656504 -2.6965435 -1.630607 1.8980734 -1.4576209 -4.256043 1.761235 5.018439 -1.2076524 0.26683837 -1.280046 1.4548798 0.14638227 -8.21073 -0.7894139 3.5587876 -1.4949539 3.332643 -1.7625844 1.546161 7.1311026 -6.3244224 -2.2645009 -1.5571673 -2.020656 11.506036 -2.022303 0.49058428 -1.0624704 8.911094 5.0482903 8.735523 -2.4056513 -15.521705 -1.3472131 6.9868617 -8.442061 13.7273 5.575017 -1.0636448 7.0576696 3.9491982 1.2479218 -9.9712105 7.7243342 14.60176 2.2189972 6.7634754 -0.636994 8.685471 9.422505 1.5414715 -2.935393 1.6938977 6.6896954 11.161873 -2.7800338 -3.2163637 12.424322 -8.755392 1.0085843 8.134268 2.0840526 -14.848286 -2.4932635 -2.0056021 1.9405193 10.511079 7.2655697 6.5238743 -5.387721 -4.1817093 -0.42829928 -11.99333 -3.138328 1.8945684 -8.104036 14.655289 4.4227214 -5.474472 -2.4048727 2.193064 -0.11603822 7.994283 -5.200462 1.7967391 -2.0686438 6.06515 1.8869624 6.5117016 3.5257528 -1.5711582 0.14682256 -1.1166346 -3.5009444 5.7079535 -4.1640835 -0.090103805 -1.9245485 1.3978776 -3.3359244 8.328438 2.554015 -0.12346483 -1.0245132 -4.755939 3.643475 -0.8232382 -4.386091 -2.6390336 -0.5930384 -0.75902516 -5.1047716 4.925209 6.734333 3.5028932 3.8594117 1.4271735 -4.88305 6.4157906 5.108925 2.989603 3.711806 -1.0325756 6.1463614 -0.16020991 5.5572815 3.4180782 4.2394214 0.860316 -2.1343439 -1.5893483 -12.774006 -4.0277934 1.614979 -6.163679 -7.1396646 -1.1708426 -5.463142 2.3198454 -4.76777 -1.3793814 4.826627 0.9349813 0.5435074 -1.2433435 0.7340604 8.328357 -1.4542555 1.4527354 -2.7863197 1.6581733 -6.2923503 -4.1593685 -1.1502275 4.7747483 -0.65653795 2.2269578 -1.1940159 0.3909385 -1.4263114 5.828481 3.175701 2.7055998 0.37808064 0.24351245 5.4725885 -0.07377386 -10.566312 -2.8277102 -2.8386676 -2.081867 -2.1077259 -2.7603738 3.2120564 -0.8132631 -2.2367737 0.47649473 1.0208037 1.5191159 1.1080056 1.70532 4.454656 4.715547 -2.1887596 10.659744 1.8969647 5.1126904 -6.202432 -0.4757455 1.2357905 2.6722984 -6.7554584 -2.1712859 0.6498908 3.4082203 -7.717201 -1.426026 -4.054206 2.694622 -3.0990026 2.253138 -1.3994664 8.387335 -3.9226387 1.0628281 -5.037513 -2.6567404 2.25975 -0.25944668 2.823082	2-hydroxy-dAMP(2-) is an organophosphate oxoanion that is the dianion of 2'-deoxy-2-hydroxyadenosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a 2-hydroxy-dAMP.
92136125	-0.057236057 3.676932 -3.353932 -10.637781 -7.120178 -4.2414384 -5.526793 4.1380754 -5.832217 10.069476 9.061706 -6.919566 7.7027574 4.631481 5.3992105 -7.8390064 4.5818615 -0.5426567 -15.997614 -7.521281 1.2488749 -7.0405064 -4.764524 -12.0333805 -5.6979923 -1.713715 5.2047787 20.59589 -5.8017664 -8.098132 -1.6038854 -1.2596581 1.5747894 2.4638243 12.245643 6.9298472 -0.55533504 5.538263 1.0218709 0.020773627 8.369609 -3.527027 -0.566371 -8.649652 -9.64802 3.3445053 -0.4534304 2.473092 -0.5219217 7.8298135 9.505126 -4.153985 10.057848 10.850227 6.815084 -3.1908035 -3.3358243 -3.083688 -1.219714 -9.385991 6.341487 -8.501731 2.1823225 13.950308 -6.52618 4.843911 4.8190475 -4.462756 8.34341 -0.55219805 7.071195 5.3878846 -14.445075 2.5265057 -3.98644 1.7182249 -8.787716 3.9329338 5.4941835 -5.945915 -8.549745 0.9281665 -3.0048966 6.849202 3.8887665 -2.0111973 1.5216649 -4.662251 8.526951 -2.4706874 -1.6360407 3.0011666 11.59079 1.6270026 0.17037095 0.6600021 6.2914543 0.5363858 3.4446814 -2.705733 4.869017 -2.3115935 -9.01564 -5.7800565 -5.414357 5.888486 -2.5017545 -0.50570154 6.536925 5.0689106 -4.493207 1.9001812 -14.923952 -3.7527955 -3.992702 -5.7787 -5.876741 6.9664984 7.1364765 15.3393345 9.965783 2.7031054 12.74958 5.8085613 2.2857084 -18.433517 11.29495 12.3232 -3.9423068 10.408782 8.195173 -1.5982873 -12.369257 7.368406 11.040413 -3.8131928 -2.8162122 4.927835 23.458307 11.044485 -8.925647 -0.39965582 -2.5336 9.810947 7.8558154 -29.302654 -3.237726 3.1573584 -16.485067 2.2353117 -8.493584 -1.4710965 -19.721203 9.882569 6.4477806 -3.1792264 6.098015 15.044239 19.601637 -8.241323 -18.060331 5.614831 -1.2156094 -12.695655 3.5455496 -0.036106363 1.8661237 13.027349 -8.850365 3.6861043 4.105174 15.070864 -1.9762311 5.5916386 -7.9720993 -3.6446574 15.310855 13.174076 -7.727761 -8.919883 0.37251392 0.5009418 -11.611935 -0.8677285 10.362754 3.9571753 -8.090341 0.5480115 1.5800815 3.6123698 1.3533729 15.887063 5.5061345 -5.4404516 3.656652 2.6419644 9.784779 1.0246251 3.8942602 6.5386825 0.8144626 1.7699097 4.823495 5.594042 -1.0668348 -3.4251173 3.8964078 -6.848439 4.4348454 -0.37752923 -6.962462 4.544031 1.7319587 -11.823914 5.761273 -1.6144606 4.320647 -2.1543827 8.78375 -2.7230687 0.06569202 12.1261425 -8.056842 5.742719 -15.615346 8.730876 -5.527147 4.373064 -1.5511705 5.667835 2.2669048 3.1566515 -5.109473 -8.394408 6.0204687 0.77426225 3.433538 -7.1790905 -7.8045135 -11.731697 -2.1982794 6.0442495 1.6099083 -5.402043 -2.3763251 5.4450026 -1.6468499 -0.56076974 -6.111156 10.590386 4.1938605 -0.06697114 0.71240705 3.1359894 2.0795727 -5.3722034 6.859192 -5.7427588 -4.187009 -3.0118017 -1.859241 -13.117123 -6.6451573 -0.4089366 -0.41985154 10.670289 6.3242264 5.032119 6.6252537 -3.1773574 -6.0804806 -4.699872 3.2146947 5.5605574 0.20441467 8.191873 -1.1554546 3.3370936 6.600425 -0.68432283 -15.620523 14.486869 -7.163422 -1.1876845 8.286542 -1.2725954 -2.2789433 -0.8837931 13.768877 10.38868 11.115391 4.9221554 7.581299 1.8233134 -2.0513234 -8.933853 2.516128 5.32724 3.3258493 2.2698767	(R)-12-hydroxysqualene is a triterpenoid that is squalene substituted at position 12 by a hydroxy group (the R-enantiomer). It has a role as a bacterial metabolite. It is a triterpenoid and a secondary alcohol. It derives from a hydride of a squalene.
5283343	2.255193 2.8551908 -1.1656884 1.3973494 -2.5587916 -0.569538 -7.263088 -1.777942 -3.9904153 5.170498 4.149281 -0.49986854 5.4891953 1.1560743 -0.19663875 -4.0787673 4.428198 3.69857 -9.201638 2.175969 3.4824777 2.077264 -2.4182189 -2.7883906 -3.9316692 0.80399454 -0.14517753 5.8370047 -3.1128256 -6.4422927 -1.2414178 -0.7101698 -1.9301039 4.6430416 7.2427216 0.29307598 -0.2145381 2.8856034 2.6060364 -2.0130363 0.5494212 -3.079767 1.1144403 -0.5959438 -3.6541834 -0.40219563 0.7707381 -0.8968319 -3.4524722 -2.50698 5.0428557 1.381603 2.194242 2.9062607 -2.744439 -0.22621207 -0.973972 -0.060081005 0.93913805 -2.7076256 -1.2948766 -2.5158734 -1.5742667 6.254518 0.75159085 2.2377284 1.653698 -1.5163685 1.9725257 -2.4141836 3.7346182 2.9132051 -1.9411889 0.3025509 -4.142957 2.0520446 -2.7119083 2.1358778 1.1840893 5.1814303 -0.22316396 0.96205306 0.17399853 10.15905 -2.9798667 -2.36576 -0.013898402 -1.3265892 3.9500291 -1.110408 0.81361777 -2.5409744 0.060325436 -0.54608315 -1.0291556 0.8099819 0.011988483 -2.6179476 -0.5262261 2.53207 3.1721718 1.8091027 -0.44153464 -0.24608397 -3.2534409 3.397407 1.09923 -0.43339884 -0.8597961 3.4078512 -2.0065904 -0.13422576 -3.3167746 -4.9624753 -0.0317982 2.5455887 -3.3585641 3.5781188 1.8471248 3.1196191 3.5393286 -3.3347354 3.2657683 0.09377249 3.0722978 -4.874294 4.1997066 2.971003 0.16103235 2.6345177 1.3263329 -4.9097447 -0.13243374 -0.6853366 1.0328507 -2.8756933 0.52871495 -1.0840199 1.8278043 0.7133204 1.056956 1.6050556 6.7923284 0.28992495 2.0306072 -2.1925223 -5.3257813 3.6148777 -2.2016172 -2.6034508 -1.4771456 -2.9420445 0.46307328 1.2689643 3.0038645 -0.025398202 -4.471368 4.0250096 1.1483619 3.1760893 -1.0488781 3.4571345 2.179094 0.44498825 1.7860497 -0.90719086 0.6338124 3.8126342 0.78911 -1.0187519 -2.5011785 4.3699527 0.13493036 -2.715795 1.1156851 -0.2446179 4.794335 -2.9559112 -3.461424 -1.8926871 0.19114098 1.2071018 0.49068883 -1.3535833 0.90681833 2.2773724 -4.105949 -0.2780049 1.3285048 1.7470016 5.055175 2.8365376 -1.3707658 -1.8480002 1.5516217 1.8964407 2.4442098 1.4354688 6.025063 -0.58149636 2.3750436 1.3038433 0.7081143 -2.0553305 2.0030777 -1.3900301 -0.61502266 -2.5771794 2.4635947 -2.90379 -1.4307015 5.0337405 3.3165977 -2.4091866 4.3687735 -0.25879854 0.57567245 1.8610797 3.7104669 0.9879129 0.775327 1.1881626 -0.0129605085 -1.3025582 -2.7105007 3.419908 -2.2460306 -2.5051804 -1.2095798 4.290814 -0.025137663 3.5157917 0.47315037 0.19665255 0.86904424 -0.45435154 0.2562117 -0.9157763 -3.6506371 -4.213916 0.7424184 -3.496171 1.3052042 -2.1796966 -2.8923953 1.6043597 0.35451928 -1.6210755 -3.2419915 2.9423819 0.085850075 0.38321507 3.8114302 2.4014747 2.1264133 -1.2252492 3.7975836 -1.909712 -1.687565 -2.8429074 0.67561823 0.0005380213 -2.3581994 -4.6503587 0.49677825 -1.0739346 5.148707 0.30032656 2.8439407 -1.8321842 -1.7392997 -2.0612302 -0.09103548 6.4164686 2.6265998 1.5995542 1.0796 7.233782 1.3166306 -2.799443 -4.5118036 -1.3152698 -5.057412 0.9188161 2.2974496 3.8387344 -1.9343618 -1.8136512 2.068269 3.7858958 2.3942492 3.8976717 4.1664996 -0.14531955 1.2659862 -0.33949357 -0.65412265 2.8979006 2.9441142 1.2857959	2-nonene-4,6,8-triynal is an enynal that is nonenal with a double bond at position 2 and triple bonds at positions 4, 6, and 8. It has a role as a metabolite.
977	-0.27242664 0.23027292 -0.42808133 0.0020509213 -1.0497547 0.14640486 0.61756766 0.6260613 -0.17278388 -0.06995115 0.036176678 -0.15058258 0.3557892 -0.23359025 -0.3679732 -0.3865744 0.13701096 -0.19729343 -0.83354056 0.25637814 -0.553314 -0.47924203 -0.17908007 -0.14564264 -0.55961597 -0.3158419 -0.09386784 0.065613635 -0.33017534 -0.69641906 -0.550632 -0.22913677 0.12392077 0.61921376 0.09887251 0.33527428 0.055318713 0.024954528 0.7020284 0.41478014 -0.16401887 0.12785569 0.041084126 -0.16357121 -0.58010554 0.19423833 0.5105134 -0.120842785 -0.5200087 -0.3778118 0.42278272 0.3293906 -0.06421399 0.21401031 0.17579867 0.43935913 -0.21294855 -0.51375806 0.017584566 0.07223952 -0.12935185 0.44904685 -0.144569 -0.049998775 -1.0808105 0.5640818 0.5060904 0.1840626 0.20313902 0.28773946 -0.0076161176 0.36746156 -0.01836551 0.11442402 0.07363569 -0.29598862 -0.46839464 -0.13398924 0.2953708 0.4940481 -0.35989898 -0.522257 0.24444644 0.32353455 -0.0016276222 -0.25964528 -0.061299067 -0.037775226 0.22680683 -0.16099049 -0.16761413 -0.044382133 -0.06359249 0.2946954 -0.4405267 -0.00032562762 0.7092536 -0.38076025 -0.5920431 -0.27786094 -0.05502762 -0.052548356 -0.34244087 0.056617297 0.06790081 -0.17766654 -0.08627774 -0.23860325 -0.2892045 0.39829326 -0.2330974 -0.16523871 -0.03842087 0.29608226 -0.43499142 0.5426274 0.038996942 -0.019094523 0.28153026 0.017975852 -0.45119908 -0.19168076 -0.7467081 -0.45122162 -0.28563392 -0.25191554 0.57871586 0.3875439 -0.037816726 -0.047755502 0.646945 -0.1189306 -0.71169424 0.15740593 0.3706401 -0.1002224 0.5894405 -0.3409161 0.36485505 0.44796607 0.3682552 0.124241926 -0.14174253 0.42614195 0.78180385 -0.158941 -0.60736835 0.50018513 0.021495476 -0.5049171 0.48270753 -0.029858321 -0.2686072 -0.24071176 0.03558573 0.09591493 0.4055333 -0.24078031 0.15881228 -0.34961963 -0.15902114 0.20971951 -0.3708532 0.21062915 0.003425546 -0.97533894 0.57062554 0.41103753 -0.8638379 0.068565264 0.10301101 -0.015813708 0.46729943 -0.048971996 0.3181409 0.059696876 0.4748676 0.14370346 0.0670508 -0.20290771 -0.034966506 0.08061433 -0.48146737 0.35758337 -0.087242514 0.5357939 -0.39370218 0.29216868 0.13311651 -0.06269968 0.7506949 0.28574875 0.66332084 -0.2961019 0.32440278 0.23349096 0.3646537 0.3392411 0.04503049 -0.10994504 -0.54141104 -0.45693377 0.3979417 0.66572905 -0.011561967 0.37494546 -0.049233437 -0.16988818 0.18784362 0.48294228 -0.030071132 0.23049021 0.2590379 0.119158834 0.48612592 -0.20601441 -0.35130924 0.10589492 0.048550963 0.37470636 0.18269539 -0.35076472 -0.20959324 0.44622844 -0.5980246 -0.181025 -0.09254185 -0.17558892 -0.36686194 -0.14014454 0.19952974 0.47236732 0.13861112 0.2878018 0.11831235 0.3217033 -0.21078779 0.22032113 0.05958106 0.060282666 -0.18194821 -0.6223148 -0.59248835 0.06874126 -0.20803466 -0.4900231 0.44274026 0.32156438 -0.70249647 -0.32260603 0.33721536 -0.19431274 0.3283574 0.21667096 -0.04475633 0.3338996 -0.06621126 -0.10292088 0.09417951 -0.17367554 0.041796476 -0.035077766 -0.35744718 0.36192733 0.19920918 -0.49183297 -0.10235328 -0.046339117 0.4649305 -0.27168596 0.07834214 0.32205755 0.05555964 0.11168361 0.17724681 -0.22602119 0.24540658 0.19788228 0.14404222 -0.10394183 -0.18241797 -0.27149287 -0.24560174 0.10377854 0.7196888 -0.41377908 -0.14245206 0.22192557 0.33392465 0.39333475 0.54142296 -0.53032327 0.5552428 -0.18031393 0.4309983 0.16771059 0.15256406 0.09079927 -0.38723695 -0.14485833	Dioxygen is a diatomic oxygen, a gas molecular entity and an elemental molecule. It has a role as an anti-inflammatory drug, a reagent, a nutrient, a micronutrient, an oxidising agent, a human metabolite, a member of food packaging gas and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a hydridodioxygen(1+).
9805944	0.6044833 9.642641 -1.3507034 -5.270476 0.02674526 -7.122009 -12.250184 4.565061 -9.038568 6.224924 9.008074 -5.7788157 1.5681391 7.6323624 2.762281 -1.8343359 7.9558415 1.7071668 -11.460966 6.6661797 -8.7570305 -1.2593915 -4.1178517 -10.518717 -1.802045 -1.5124828 -1.0871115 12.60445 -4.2538805 -8.162042 -2.8101525 -1.7122855 3.7603643 5.96044 0.4583664 5.0579324 7.4053073 5.41682 -1.7316501 0.23017524 -7.577251 1.4217234 9.342986 -4.787484 -5.6948347 -3.858779 10.560115 -7.18851 -4.0839157 1.6926165 10.017926 0.45361352 5.084161 0.35184354 -4.826559 2.6706538 -4.074231 -3.4888098 -7.6242223 -0.06626625 3.6870797 -0.71347195 0.18546171 8.604004 -1.1083921 4.482406 -2.686709 -1.4552331 -0.6858081 4.139256 -2.1596005 5.0225906 -3.5937212 2.5092864 -0.66369706 -1.1362463 0.005192239 10.12557 8.189963 9.68177 1.3369833 -5.0624266 2.678286 3.4279153 -2.2911205 -7.107991 4.7722692 -2.9992633 14.47783 -1.2239219 -0.024775326 -9.926212 -2.6636345 4.1066155 -0.14849769 4.878206 -4.308349 -0.12432015 -11.004931 2.385529 -2.7498088 -4.166869 -6.9169593 -3.0021486 3.080119 3.7970254 -0.63756 -6.3739853 1.2283975 6.5042067 -3.9391534 -6.3624034 -5.779224 -4.318025 9.481221 -6.10028 4.204807 2.128181 -0.16981392 7.651489 -1.2151744 -1.797242 -7.4407825 -1.2041456 10.37697 -9.857799 6.4119625 8.070521 3.5409963 4.7368355 6.977976 -1.8827317 -14.359585 5.910295 7.9793415 5.114649 -3.5049183 -5.431473 2.4930954 3.6816626 -3.6843774 1.4142905 4.1055317 5.9588103 12.21701 -11.118005 -5.790758 5.597554 -8.824581 3.1438253 10.311478 -9.262615 -11.636292 4.3377914 -1.4137115 0.20652708 2.9504628 0.7734697 2.894479 -8.214986 -1.1111101 -2.5240736 -10.517925 -4.3718348 1.8412081 -3.8395457 18.160572 6.6418333 -5.5134287 -5.7943172 -1.9454144 -1.6595838 8.692353 -2.254156 6.3351626 -7.0666285 5.8487434 -0.37596777 -12.826243 -0.8463931 10.662216 0.6334086 -7.61427 -0.021050338 7.624351 2.9461808 -10.202446 5.2450185 -4.6419706 0.58391565 13.717406 -2.4269552 0.18890485 -6.071147 -5.5702677 -2.0534198 6.4909883 -1.8040727 -0.17058414 1.1366141 2.9753087 -12.389245 3.899028 4.620831 2.8994627 2.3474867 2.952431 -3.366187 7.956316 6.1403785 -0.94641757 8.770079 1.7043087 0.08366209 9.071476 1.2135675 -5.5580373 1.3153677 -0.57442015 -0.59535974 8.695061 -12.628469 -9.371399 -7.0697837 -10.600567 -1.4919076 6.396078 -3.200979 3.1238918 -0.22099821 1.5289948 10.72442 5.2379575 -2.036976 -2.3145342 2.0595636 -3.6758175 1.4777313 0.193623 -3.3869882 0.7935432 -7.726231 -6.2020187 1.0198702 -5.6569524 -4.721787 4.2567115 1.4642859 -10.331866 3.3418198 4.9008193 10.5606165 9.606632 -1.4896137 -8.2486 1.2734178 6.292721 -6.5766444 1.1876734 -9.070188 -4.7035885 0.0030964464 -9.521827 3.1598172 -8.660264 -4.949211 -3.2551885 -0.30261162 3.1356432 5.460359 2.4192514 -3.5853624 0.57098466 12.454297 16.041887 -8.85963 -0.16679549 8.666702 -4.940208 -2.3179338 -14.934196 -11.680542 -10.332189 7.5933094 3.3345752 -3.2330656 3.7090354 -2.1577282 6.456443 0.36833626 3.941668 2.1537042 12.080868 -4.021174 2.7504356 -7.8093433 2.0914152 2.561355 1.9377214 6.2489114	Desmethyl loperamide is a monocarboxylic acid amide that is the methylamide of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylbutanoic acid. It has a role as a drug metabolite. It is a member of piperidines, a tertiary alcohol, a monocarboxylic acid amide and a member of monochlorobenzenes.
10129	2.052821 0.726669 -0.95125926 -1.0616142 -1.6016364 -1.3941152 -1.2820008 -0.1044457 1.2722751 3.0220506 2.3943038 -1.8161486 -1.6323893 4.5415516 0.86707675 0.6478323 5.7115903 -1.1937237 -4.3168774 2.0315595 -1.8228781 -4.770277 -2.980514 0.33386523 -3.2844174 0.6316035 0.16506803 5.8993316 0.16851695 -2.8971024 1.0401827 1.2831384 -1.1599694 2.430822 4.889257 -0.8566762 -0.9190086 2.219709 -2.9898376 -1.1943959 -2.7630086 1.8089176 4.8903503 -1.3123263 -0.6543461 -1.3238438 0.7956109 -0.48210338 0.27280968 2.8936374 2.169804 -2.9070346 2.6729493 -1.474946 1.1604549 3.438326 -0.82270235 2.7812228 -1.2784835 0.075908914 2.5119634 -1.5651331 -0.8154813 5.3854804 -2.210296 -1.2040881 1.3543591 2.6651793 0.98054796 -2.1991568 -3.1113472 1.366437 -3.7455847 0.22853185 1.5778521 -2.5827734 -1.1579071 3.0520387 1.3992773 1.8171861 -2.3676121 0.12833166 -0.27043632 3.4530714 0.90807486 -3.3703804 1.8305799 -2.8089993 4.318678 -2.0638828 1.664433 -0.17859228 -1.3318099 0.76021975 -1.3743751 2.178241 -0.458787 1.054812 -1.377767 -1.7739749 1.6022538 -4.4438586 -2.7446504 0.6261799 3.1675553 2.706869 -3.441547 -3.8115585 -2.9516754 3.959566 -4.15941 1.6811022 2.5517392 -0.6103955 3.0216696 -3.5472717 0.4731534 -0.07490877 2.4498591 3.0201745 0.9183267 1.6961231 -1.4736773 -0.50447214 3.3608909 -5.3375254 4.836112 0.69444984 -2.4568791 3.460902 1.526267 0.63761246 -4.0210447 1.9443697 3.6444752 1.0345653 2.5024524 1.6646334 3.1110277 3.5255883 -2.2894642 0.44513947 -0.004670948 1.1479281 0.27486697 -1.1155498 -3.2181847 3.323804 -2.7555635 -0.22499277 -1.5949011 -0.8541128 -2.700186 0.72060865 1.3561798 -1.6399468 2.3825562 1.5607839 2.6805043 -2.314562 -3.0231533 0.49270663 -2.5573835 -1.1878078 -5.20563 -0.37294504 4.3202863 1.9668154 -3.106753 -1.6007628 0.65967625 2.362807 0.19878036 1.2678359 -1.7570858 -1.8006127 -0.7205752 3.260001 -0.56014705 1.2259477 -1.6295128 2.3861096 -2.3202817 -0.09069591 1.319602 -0.7192352 -1.7460121 -0.21029367 1.5275874 0.9708723 3.1410406 2.4172676 1.2905718 -2.5274801 2.3830702 0.4168557 1.5434427 -0.17952564 1.1453148 2.1706784 2.0800433 1.1989917 2.2556431 3.2935529 1.6365502 1.6463366 0.9508319 0.03358619 0.66128355 2.162213 0.06372646 -0.40237638 -2.3426664 -2.7174609 0.51886415 1.4670414 1.5419347 -1.1274884 -1.5383012 0.103890754 1.8608668 -2.5462508 -1.364324 -0.19764079 0.44492874 -2.8487422 -2.1847188 0.34947723 0.15004663 2.6566124 0.27181455 -0.23263168 1.2763736 -0.32991648 -0.07811357 1.3574224 1.5780712 0.27323753 -0.94813037 -3.49448 -2.080507 -0.17833176 -1.2660823 1.2238764 -2.3504639 -0.43744093 -0.4875539 2.2205591 -0.756953 -3.1275682 0.7988128 0.40269497 -1.1163653 1.3152268 0.22554676 3.1711206 2.5558236 -1.7274377 0.3829866 0.9443885 -3.2040653 1.2642666 -2.7457156 -0.3467949 -2.359156 -1.6399027 0.36815023 -0.9817873 2.4962096 -0.5503034 -0.43575728 -1.6560777 -1.119503 1.4384232 2.7255886 -1.0130963 -0.91886735 -0.5263773 -1.2243224 -2.5822449 -3.830481 -1.4565896 1.2255243 0.8669979 -1.2096969 -3.0073285 -4.988775 -0.6655052 4.1658278 1.7367098 0.49428838 -1.7236702 5.3423257 0.51285 -1.9833422 -4.65809 0.97324824 -1.0848682 -0.14434482 1.8803581	Pinane is a monoterpene that is bicyclo[3.1.1]heptane substituted by methyl groups at positions 2, 6 and 6. It has a role as a plant metabolite. It is a terpenoid fundamental parent, a monoterpene and a carbobicyclic compound.
27099	0.04252163 0.024429718 -0.030175164 0.03240046 -0.021705125 -0.07866542 -0.036204305 0.020193374 0.056205876 0.13320035 0.14262834 -0.14023645 0.010727626 0.07170643 0.107365176 -0.09728826 0.022930672 -0.072475314 -0.117465116 0.075667635 -0.10421993 -0.037681844 -0.056973625 0.013481412 -0.004541038 0.018173488 -0.018759806 0.060025066 -0.11298007 -0.048287325 -0.04756969 0.010837788 -0.0010711028 0.059137497 0.014038913 0.0219071 -0.074590445 0.06302815 -0.038904633 0.055553194 -0.05283581 -0.05289225 0.019300887 0.02341895 0.034641344 0.053900428 0.15379609 -0.14074866 -0.1363416 0.026704539 0.110967 -0.010489118 0.16236664 0.09237563 0.05264797 0.10000163 -0.062337343 0.056746118 -0.09657578 -0.004712424 0.17358132 -0.09960481 -0.069436744 0.020993209 -0.089297555 -0.036416326 0.058329754 0.12438845 -0.044184364 0.0036828236 0.069651365 -0.08829621 -0.13650072 -0.042599782 -0.050393447 -0.08912655 -0.059836533 0.045584615 0.16935486 0.16531555 0.04246772 -0.024929881 -0.10244067 0.075272605 -0.0508954 -0.06599627 -0.025981702 0.06352775 0.12151109 0.04989709 -0.017853197 -0.041250177 -0.066848084 0.03681817 -0.07694793 0.07617522 0.12035934 -0.039262295 -0.055519305 0.06300659 0.004234583 -0.064204894 -0.18126759 0.047296304 0.037343368 -0.0018801139 0.00011311845 -0.013163336 0.021583172 -0.0024929796 -0.19947171 0.092723414 0.061114203 -0.021349415 0.10130612 0.005557955 -0.02961741 -0.05979754 -0.010285752 0.15478328 0.14172034 -0.051334117 -0.09994107 -0.09421873 0.09070006 -0.068813115 0.14927122 -0.011410517 -0.038438085 0.10567213 0.05988648 -0.024439685 -0.027915688 0.050719347 0.10788966 -0.035116095 0.11507225 -0.05083285 0.08735273 0.1272804 -0.11833746 0.0009872972 0.006256128 0.012494637 0.14002842 -0.005486206 -0.067787796 0.09304317 0.0028752177 -0.016302435 0.058382142 -0.06099669 -0.030884475 -0.037859112 0.06793733 0.031623404 0.1102466 -0.00075801124 0.0044653164 0.034348454 -0.010744533 -0.006790271 -0.12989582 0.091055594 0.062311392 -0.08653687 0.12202216 0.064681254 -0.07277689 -0.08210809 0.057482734 0.019620437 0.043649144 0.014948666 0.008305114 0.007178628 0.09400544 0.11524354 -0.015576469 -0.032133423 -0.026841694 0.10531913 -0.04697526 -0.106260665 -0.007084445 0.04866964 -0.044989105 0.073162474 0.105345935 -0.021460865 0.11078048 0.11321739 0.030632365 0.09069232 -0.058908716 0.012840488 0.08020889 -0.044236757 0.021090057 -0.006628498 -0.0388004 -0.16492605 0.124462426 0.14346375 -0.004447643 0.048730146 0.026146961 0.040496197 0.0744098 0.11932514 -0.105995476 0.06883937 -0.022525923 0.036210097 0.041109204 0.0033321457 -0.018824315 0.03717495 -0.054193955 -0.010245015 -3.1866133e-05 -0.16075023 -0.07833145 0.020775434 0.011333761 -0.12549867 0.043604527 -0.062296756 0.16069508 0.027830962 0.05111072 0.15827098 0.04492731 0.07423798 0.0018544007 0.021538813 0.0046852883 0.02982592 0.0029635155 -0.019783346 0.030242529 -0.10683991 -0.06963552 0.03723336 -0.049957942 0.02145686 0.16795881 0.018701416 -0.07084683 -0.024767004 -0.020860827 0.04274482 0.07782506 0.048339766 -0.08325052 0.014688405 0.015525201 -0.091165334 0.08174856 0.014635495 0.046419416 -0.0067550396 0.02168545 0.05052836 -0.033058155 -0.073955774 0.044630803 0.060876235 0.105065145 0.08160087 0.10337841 -0.036709156 0.009463822 0.20197043 0.18139267 -0.05644924 0.10245663 0.046928972 0.04315835 -0.008513648 -0.0454158 -0.11969831 -0.10892946 0.036570136 0.16496368 -0.16433182 -0.010058843 0.025593769 0.08761942 0.04528116 0.18243735 -0.08042381 0.095349714 -0.062126245 0.011742586 -0.054737292 -0.07113213 0.027105285 0.20294848 -0.052767623	Copper(2+) is an ion of copper carrying a double positive charge. It has a role as a cofactor. It is a divalent metal cation, a copper cation and a monoatomic dication.
9543705	4.1436677 7.776422 4.467272 -13.669359 3.2889564 -9.209512 -5.432688 10.546658 -9.316204 5.4323688 10.201821 -14.563144 1.9699143 -7.591151 -4.373917 -7.3542614 -2.6590016 10.816446 -16.252079 -1.8627309 -9.583251 -5.2363486 1.7272358 -23.21294 -3.5628812 13.023615 0.32857475 14.360051 -10.8548565 -9.522428 2.594297 -9.831369 -2.6615412 9.748709 11.729949 9.859504 -10.264131 25.953707 -3.191904 13.3626585 -5.45535 -15.984284 -1.3314053 -5.6097655 -18.205278 -1.5353411 -5.524195 7.6026635 -1.6072652 13.170895 13.221582 7.1120124 9.959292 9.788935 8.896897 -13.398308 3.680204 -3.0501742 0.32896447 -4.963152 -4.3974853 -19.78663 1.977757 22.731775 10.9373045 1.4808613 -1.0708969 -2.5214815 7.3696337 -2.471799 -1.5917921 -2.92021 -8.392965 11.626183 -4.5576987 0.032887142 -2.3453474 11.160564 2.1121888 3.0406477 -12.853299 -3.6188245 0.13201296 12.291813 4.964122 0.02020948 7.3588004 7.274182 22.532505 -11.3682 5.566496 11.914271 9.716764 -1.6257595 1.7684101 -2.2821689 4.257213 -0.7970793 10.719895 13.50271 10.303419 8.32926 -9.033267 -1.3475099 -17.584312 9.198781 3.900102 2.3407688 5.883768 17.013044 -7.544273 10.39235 -14.162299 -2.9416294 2.6681454 -0.8127563 -3.2308652 6.9986672 11.101433 16.073217 20.676685 6.8404517 -13.344421 -2.193308 6.9247756 -26.381018 13.177272 19.596413 4.308919 11.632482 20.750221 -12.446682 -7.355295 9.058121 13.499719 -3.6348238 8.272851 6.698352 24.627987 -0.37783334 -13.685092 2.1444895 -0.018906966 8.321894 20.95563 -27.770998 -9.44291 20.32471 -14.740468 3.5296016 6.7915034 0.81104225 -11.837362 4.897848 -10.367374 7.3299055 12.126251 19.803743 27.905655 -1.595373 -18.980507 3.13469 -11.10243 -13.997008 13.552741 2.1066 12.4495125 17.19232 -9.515566 14.513511 9.036543 15.987723 -3.3819878 2.1062133 -5.2283044 -1.6029266 25.50512 10.058694 -23.694029 -24.270237 2.5246525 2.0929863 -9.116211 3.468611 12.841916 8.384207 -3.5650067 2.3397646 9.9210415 16.436052 4.38104 24.00767 -5.03668 -0.3751083 -1.536933 1.3008196 2.5539484 13.767376 9.380601 3.4352794 -13.717332 -2.2122242 6.5878267 7.729702 3.5857878 -14.284015 1.8536596 1.3622445 -0.5408731 2.9131763 -8.82999 -2.256423 10.047917 -17.01176 -0.12724006 -1.0339018 -13.654556 -3.5938997 17.566471 -6.188593 -6.4272532 11.227935 -10.513152 9.90575 -33.713814 4.5391984 -9.162996 1.71256 -12.800416 13.294006 1.3488648 4.268894 -11.143124 -10.090826 1.8352968 2.3193946 22.336355 1.2671436 -8.859204 2.6164768 -1.5546266 -5.7262526 6.678012 -4.7473936 6.2796664 5.819166 5.3554764 -4.6087184 -7.1840706 13.725292 11.039029 -2.3259199 -3.3636966 1.7608883 3.4268835 -5.74225 10.802456 -14.558363 -12.194591 -7.437734 2.9346452 -11.207457 0.44108546 -8.385895 11.523525 -1.0795252 -0.18444659 -12.189044 13.908535 -6.4402437 -9.931278 -7.283396 3.344408 5.1708946 2.3658016 21.668968 -8.65809 -9.8666725 13.638143 -7.4798193 -9.6156435 -2.514342 -5.8973126 -5.002912 16.03235 7.935839 3.821866 -3.3012617 11.680143 9.659402 16.198772 4.7621636 12.1999655 -0.4369334 7.6131487 -14.968722 10.554298 -1.96526 8.1693 10.6174965	1,2-dioctadecanoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where both acyl groups are specified as octadecanoyl. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 36:0. It derives from an octadecanoic acid.
10069709	7.404354 6.5112176 -1.5280484 -3.094096 -4.5556664 -3.0065985 -6.206189 -1.2021958 3.1306612 7.2937336 9.881182 -8.8936615 -3.4985273 15.208094 2.1385627 -0.85760814 16.297886 -1.2582178 -10.875674 5.476932 -2.5783553 -12.141484 -10.0522785 1.6515117 -9.572081 1.9400576 -1.6839657 15.861371 0.34344876 -5.778501 3.583597 1.407819 -0.87573695 6.5152283 12.652424 0.09679434 -0.93745697 4.77982 -4.1182756 -1.9032238 -7.606626 2.9728673 14.213343 -4.8044662 -2.2790766 -2.2917457 2.5408723 -1.6297741 -2.7272696 4.3457303 6.713975 -6.0894337 4.756738 1.1290557 1.2962134 10.324905 -2.2149386 7.557209 -2.2524257 -1.2682135 8.441112 -8.658206 -4.920033 13.321565 -3.1837351 -3.0630863 3.3019876 6.0915914 1.8925736 -3.6595159 -6.8229995 0.1592175 -5.967414 -2.253344 5.805619 -5.1425953 -0.45292914 15.364797 5.7667007 5.957371 -3.5617328 -2.7161632 -0.49393833 9.784654 2.3933852 -5.9317865 4.881376 -6.5436125 15.306328 -5.616247 4.6439795 -2.9070501 -5.7929077 1.1125505 -2.9704015 6.5304723 -0.31064725 5.28682 -5.745433 -2.4985554 2.11685 -12.765732 -8.732351 0.82965714 8.045015 7.320072 -6.6148868 -9.404694 -4.0569715 9.51904 -8.968914 5.995069 5.196725 -1.583222 10.52824 -6.3745136 -1.4482983 -3.4879541 6.9085474 10.244419 3.5591984 4.5791903 -5.9263215 -2.526865 10.111908 -13.177553 10.76603 3.343441 -3.1399868 9.03041 0.76910734 1.8298477 -10.381659 2.634056 11.96246 6.217598 5.928358 3.5926106 10.457744 9.168365 -6.4265447 0.4044966 1.8351954 5.564189 1.1394404 -5.4055114 -8.999781 6.605724 -4.570748 -1.6410556 -4.5360684 -1.8386734 -8.935192 3.004348 4.81064 -1.9934541 6.720872 4.606611 7.1308036 -5.1401024 -5.3574104 3.0135863 -6.9165654 -4.6479754 -12.004364 0.6081046 12.521479 2.5697947 -6.06268 -5.6186423 0.7688487 6.8319287 2.0145545 0.19947197 -5.3194957 -3.0955622 -3.0003319 7.0859118 -2.5192451 4.4057393 -5.3953233 4.6574297 -9.561582 -0.6083021 4.8276286 -0.48603716 -4.5508337 2.3055584 2.587515 1.76997 8.717688 5.2380033 4.317865 -6.466606 3.485195 0.8557151 8.40201 -2.120876 1.3342816 4.378562 4.4727077 1.6929142 4.847911 10.17702 5.1551337 5.197721 5.5145774 -0.9053412 3.7418716 6.8987737 1.3771756 -0.48500043 -6.004897 -8.479969 3.2246928 2.012753 0.67064583 -3.6825233 -0.013282426 3.3021665 6.5201406 -8.875266 -5.1662927 -1.2327962 1.3329805 -10.794082 -1.7861428 0.8111335 2.8014636 5.2495008 -1.2090963 -0.41828537 6.1448298 -2.3686366 1.4315622 3.1236372 3.917642 0.18687043 -2.7912636 -10.4929695 -7.3154974 -3.1959562 -9.251267 3.1849666 -6.0902066 -3.1866906 0.21322924 6.71875 -4.850102 -6.2308283 2.796078 2.8368306 -2.1372445 0.83990383 0.50832313 9.161565 6.213208 -5.2041025 2.1743135 -1.8024552 -10.126165 0.26715058 -5.8060236 1.4757028 -5.8769784 -6.109143 2.0489213 -0.8717955 5.760824 -1.7271698 1.191009 -2.0239365 -3.4532106 11.723598 9.664144 0.20872122 -2.0008025 1.3821883 -4.3445654 -7.3308296 -13.459456 -5.308867 -1.1541568 2.4565654 0.6880409 -7.717896 -13.638621 -0.69878405 11.991881 4.5649133 4.002482 -1.7858753 15.273962 4.741427 -3.9246123 -15.330159 3.082119 -3.8761902 1.4449307 9.060878	Sesterstatin 2 is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an organic heteropentacyclic compound, a scalarane sesterterpenoid, a secondary alcohol, a terpene lactone and a primary alcohol.
22183160	1.8638277 2.6888902 1.070081 -4.2662272 0.5729301 -3.8663964 -1.3495264 3.3582344 -3.5468132 2.218703 3.0409446 -5.641745 -0.2449272 -2.0534208 -1.6777259 -2.8667986 -1.3902161 1.6123917 -5.107826 0.5083183 -4.888724 -3.7644994 -0.10612978 -7.467917 -1.3964989 3.5641706 1.3084009 4.5892534 -2.9787686 -4.1085587 -0.23876803 -4.128155 -1.2968313 4.025535 3.6824386 3.46234 -2.2720737 7.536689 -1.6557808 5.523842 -2.399297 -4.2204313 -0.027065773 -0.7029848 -5.6931763 0.5726659 -1.306767 1.5023878 -0.3213257 4.1118617 4.353381 2.377418 3.3302891 3.417621 2.6599345 -3.1505115 2.5763052 -0.9110434 -0.20404965 -1.8354722 -0.18828297 -6.4470153 1.8714185 6.4486804 3.0148554 0.479875 0.75410074 -1.4152813 1.665406 -0.93646026 0.5358797 -0.121369615 -3.5860126 2.536923 -2.4588428 0.3322549 -0.60945535 2.624215 0.59269583 1.1717569 -4.2724795 -2.166931 0.09018732 3.5014262 1.7451353 -1.7663772 1.8919805 2.6947064 5.782345 -1.8187767 0.6876167 3.7176375 1.4254676 -0.3310438 -0.046648398 0.80176264 0.32522455 -0.37191114 2.1292403 2.911845 3.3492408 1.9363195 -3.190307 -1.8972741 -4.5717716 2.334713 -0.36802506 1.1693294 0.95020086 4.9120655 -3.2456477 1.7651044 -5.089644 -0.6896883 1.2821497 -0.80808896 0.09439942 2.3315022 3.5240974 4.4532976 6.3944263 1.5159342 -4.148057 -1.1564242 0.8362894 -6.298201 4.1483483 6.4153495 -0.25787282 2.3877368 6.7060237 -3.2767363 -3.3020973 2.528805 3.5505183 -1.6091692 1.8224049 1.2052329 8.68521 -0.8636668 -3.9703789 -0.04500156 -0.6238636 3.7244759 6.4685397 -8.003268 -1.6164876 5.127353 -3.087099 1.5398763 1.1789707 0.01683968 -4.9721866 1.2762691 -2.196831 1.5121995 4.4291463 5.39442 7.131799 -0.08661208 -6.1633954 1.535295 -2.570428 -4.768225 3.8323972 -1.2872792 4.154302 4.1148734 -3.0263083 4.070854 1.6339478 5.5594745 -0.010056414 0.89513683 -1.2502003 -0.19658911 7.2889543 3.8463898 -5.5061927 -8.419526 1.7813486 0.58225596 -3.3873491 1.2421467 3.9440765 1.8679374 -2.3980377 1.3027431 3.5615978 5.537816 2.4372 7.8850718 -1.9231768 0.23563814 -1.4625506 1.1685799 1.2785754 3.550636 2.2146804 -0.031571977 -4.0595984 -0.7454451 2.004972 3.0786693 0.89208156 -3.8456302 0.8377011 0.3012126 1.1466157 1.7863567 -1.6664376 -0.6708747 2.287459 -4.089509 0.3410131 -0.9985206 -4.594023 -2.1563692 3.9937632 -2.0633705 -1.7169099 3.2357278 -2.343147 3.3561006 -10.46229 0.55654347 -2.3158607 1.0471071 -4.253185 3.450897 0.06824025 1.564598 -3.0564806 -3.0338185 2.1232486 -0.10171917 6.4497676 -0.44421756 -2.392603 0.2788421 0.53785205 -1.0653828 1.7709459 -1.7807316 3.8422968 1.1265358 0.6557692 -0.43732023 -3.0053105 2.8067555 4.5059786 0.57205784 -1.1488138 2.0737562 -0.18827407 -1.5034611 4.4175463 -3.5772934 -3.0152173 -1.9793439 1.8913112 -3.6086712 0.27011856 -2.6200514 2.840242 1.4667685 0.3759633 -3.5668027 4.9596486 -1.9055985 -2.0079105 -1.8852441 1.5758826 2.3642702 1.8950856 4.552747 -1.1691679 -2.4747145 2.5341654 -2.3993886 -3.6299179 -0.41108096 -1.2910069 -1.2408118 5.4056435 1.5756602 1.2402209 -0.6922718 3.0564394 1.4711196 5.9101496 1.8562856 4.116062 -1.9632381 0.6681762 -6.3911705 1.7388664 0.14973508 3.0879383 3.4199126	3-hydroxylaurate is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a medium-chain fatty acid anion and a 3-hydroxy fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3-hydroxylauric acid.
4565177	-4.0928936 3.1481805 -6.093416 -3.2402122 0.97134924 -13.385335 -9.220035 4.1337523 -4.2882843 7.1279964 11.869044 -11.608281 -0.88220376 7.894642 9.866836 -4.742192 3.1769612 -2.3302913 -17.788347 6.0767455 -9.711084 -5.3038626 1.6485145 -6.5230193 2.2134268 -3.968505 0.4576004 8.239309 -8.261874 -8.019764 -5.7269015 -1.9766995 1.9340352 7.0841885 -2.659747 7.720757 -0.7785145 4.797948 1.4736453 -0.069406286 -3.5105922 1.9966083 0.063877046 -2.1421497 -3.0696917 -1.3971475 13.331602 -7.8191457 -5.592526 8.992181 9.043086 2.5425997 7.1927238 7.1258755 -0.70123446 3.0403075 -10.257981 -1.8588978 -7.8834987 -3.0366066 5.2858353 -0.8739033 -0.34190583 -1.9140633 -6.435173 3.707858 3.506907 4.3647947 -1.210885 4.707372 5.6764426 -2.160799 -4.947839 0.79058486 -6.195984 -5.5955524 -9.570201 8.718725 14.090309 14.182648 2.8220708 -8.491006 -4.1921444 4.378243 -1.9932581 -2.2801354 -3.4262185 0.4928896 10.669551 -0.5111914 -0.7410874 -6.732676 -7.0287538 3.6320467 1.1898804 3.8435373 9.301127 -4.4408727 -8.014526 3.8293433 -6.9899282 -3.1156158 -10.583115 0.11509329 5.3961797 -1.7447019 -1.8110459 -8.471103 4.298283 1.4945118 -15.073751 -0.01881653 -3.6569002 -4.061788 8.452378 -2.0187175 4.7443376 1.4249094 -1.549336 13.716597 6.6747065 -4.175056 -6.94239 -8.686516 12.419838 -4.841436 9.0743265 6.204243 0.12324623 5.288881 5.8262286 -1.0032847 -7.8023677 4.8761015 5.489836 0.7659172 0.25899446 -12.082925 3.861241 9.404035 -7.538324 -3.7240803 -1.1990916 2.958578 17.13341 -5.0494537 -6.0257244 4.6457806 -7.711319 -1.7936813 13.283563 -9.850642 -10.398266 -1.6296506 -1.4151962 0.24818309 6.005569 -1.0399373 0.9772891 -5.443595 -2.4044182 -0.80606854 -8.648142 0.8824675 10.048585 -6.203085 12.058233 4.0027966 -7.2731385 -7.550455 3.878022 1.2976632 9.85829 -1.6382893 3.8398006 -1.0565689 11.631062 5.671598 -7.6760545 -1.9157242 7.726586 5.193453 -7.347456 -2.209641 4.143236 3.3945012 -8.749529 6.502208 -0.3654346 0.64175594 11.875686 2.0170858 3.8950734 0.76057255 -10.044547 -5.5260515 6.8306355 0.23134676 -2.425333 -4.9704823 -1.6510587 -19.017477 6.69321 7.6783366 1.3366516 3.835191 1.3603604 -1.6329863 10.487979 7.9296575 -7.3846273 11.468398 0.038986113 4.406615 7.3455606 1.781179 -1.1980335 2.937946 -4.349593 -3.9901361 -0.74664944 -10.61634 -9.403135 -2.4980192 -6.431064 -1.8937774 11.620333 -2.2251887 4.884796 -4.2036915 3.1784897 15.4459095 0.51799953 -0.41817182 -3.554146 2.2138503 -2.9603462 -0.43331477 -0.19831602 -3.540809 3.2536685 -8.6624365 -4.4023495 0.6309745 -2.3575668 -1.0603129 10.727695 -2.9115133 -4.015652 4.3470984 0.24228412 9.749017 8.183747 -0.94551206 -10.941263 -0.36195987 3.8435292 -5.518876 3.83701 -7.576207 2.3901844 -8.249515 -3.1126354 5.9567437 -9.019544 -1.9833405 -3.4285479 6.827703 1.2019504 8.375782 3.5542078 -4.4939833 2.5540361 19.258963 14.794603 -6.780804 6.173635 6.9273033 5.9859567 -1.7286618 -13.25739 -10.461897 -6.8520007 9.768318 14.127852 -9.48098 11.10129 -1.8490603 9.393048 0.5916886 8.327027 -2.6313896 10.917169 -3.708255 1.9005079 -6.2520156 0.33255786 3.755147 7.304277 4.996236	5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It is a conjugate base of a 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid.
39042	-1.5795324 4.4723883 -1.6644711 -4.4450946 0.57930654 -7.056016 -5.718525 4.7016096 -4.567339 3.3081768 5.962371 -5.187737 2.8053212 4.1842203 2.7426782 -2.0608838 5.254627 1.1124567 -10.653725 4.4165654 -7.0496187 -4.0508943 0.6257339 -11.500522 -1.1161189 -0.8237765 1.5908647 9.70595 -4.7400694 -5.209357 -2.0312665 -1.387984 5.2062693 7.1323223 -0.56511843 7.670776 4.73292 3.3633673 -0.2625555 3.5950925 -4.0033994 2.1323698 2.139593 -5.773408 -3.973898 -3.610315 8.902684 -5.023451 -2.8189237 4.2499714 7.5868263 2.6154118 5.056134 3.6547468 1.3756729 1.817847 -2.3010268 -5.009343 -3.7357993 -0.8653151 0.9889696 -1.7047188 0.9221477 3.8675025 -1.3701353 1.9806914 1.7097337 0.024968833 0.06253631 3.8341396 0.8292919 4.44477 -3.712712 3.615197 -2.275899 -1.3616896 -4.8585668 3.1166153 7.016956 6.460125 0.44058117 -4.423916 0.8659083 0.061891258 0.031711772 -3.061946 0.4872806 1.0903981 7.8412166 -1.1799337 -1.9536543 -5.844701 1.2341474 4.662302 1.2530937 1.2276655 1.9172302 -0.5877983 -6.189651 1.5182356 0.07102025 -0.9011422 -4.516094 -2.9759283 2.3940322 1.2966567 -1.9492036 -2.7674336 2.0794744 6.364324 -3.9205797 -6.2539344 -7.2522945 -4.030499 3.576113 -3.1826243 4.91448 2.8042057 -0.8101308 5.463304 0.8520344 -3.237217 -3.759395 -2.8322153 5.365441 -6.231755 6.097235 6.951455 0.41419697 4.806797 6.424548 -0.3914413 -8.808491 4.1908712 5.703748 3.2170224 -3.4653842 -2.1518183 5.5517745 3.5886393 -3.3472385 -1.487392 0.8805325 4.0533905 10.659563 -12.205407 -3.0415378 4.2567987 -7.97637 2.9068444 7.9992633 -6.661064 -8.69323 3.4636614 -1.2842661 0.49582046 4.683905 1.422215 2.7178345 -6.1939692 -2.5386498 -0.94711584 -4.786117 -3.949653 4.324747 -3.441246 12.929669 6.7797546 -6.023006 -3.6967835 0.6247439 0.9426066 6.32584 -0.49097055 3.8210611 -5.821391 7.998059 1.7374051 -8.321676 -1.4270104 10.172925 -1.9193437 -6.0582786 -0.3383598 4.8435946 1.9162078 -7.390405 2.7658348 -1.352217 0.46136603 9.1981325 -0.88412064 0.5543033 -2.8873076 -3.4692736 -0.48488182 3.8652446 -0.9991958 0.20494859 -1.3598648 -2.5813813 -9.830628 2.046575 3.7108035 -1.7642555 0.9983593 0.60453385 -1.0596644 7.007958 2.9370503 -1.16181 7.082357 3.2283967 0.5703063 6.3726797 3.3075855 -6.170898 2.2296305 1.7747644 -1.1366488 4.146315 -7.0021863 -8.984832 -1.2851956 -8.543192 0.7397008 5.334443 -0.9433007 1.4148171 -2.2712913 2.54976 10.236556 -0.31323075 -3.5535326 -1.9864806 2.0009048 -0.36695212 0.62128437 0.23325548 0.29427296 2.1176572 -1.8572884 -0.8689815 0.6287812 -1.6679337 -3.448207 5.1701846 -0.10842197 -6.424867 2.5133102 4.111552 7.6467085 4.844852 -0.43484837 -7.983144 -0.8626777 4.5806417 -3.6223388 1.372746 -5.776865 -0.9212741 -2.1264725 -5.7425957 1.1589819 -5.7876987 -1.9455649 0.06368387 2.0015476 2.7259586 2.4445837 1.432088 -1.9345754 2.4787376 8.1542225 11.44853 -6.9652185 -0.69692373 5.7070055 -1.433045 0.9886771 -9.895575 -6.959536 -6.366971 6.009096 3.726054 -1.8838507 3.9888706 -1.7602139 5.5571017 -0.61145747 6.174459 1.2828183 7.7700596 -3.9947226 1.6781893 -6.0434504 2.4202325 4.088328 3.0997207 4.7189474	Bezafibrate is a monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 4-chlorobenzoic acid with the amino group of 2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoic acid. Benafibrate is used for the treatment of hyperlipidaemia. It has a role as a xenobiotic, an environmental contaminant and an antilipemic drug. It is a monocarboxylic acid, an aromatic ether, a member of monochlorobenzenes and a monocarboxylic acid amide. It derives from a propionic acid.
439464	-1.0739524 2.4418604 -1.8402476 -2.0543203 -0.4109165 -2.9567294 -2.5072598 2.6590557 0.42874476 0.8608987 2.5170877 -3.743962 0.70160085 5.0678105 2.7668936 -0.48037308 2.394932 -0.13369809 -5.4054956 2.6673133 -2.2276673 -2.5374858 -0.2232685 -2.940336 -0.21220197 -0.30635834 -0.17479783 3.6870904 -1.8317982 -2.624636 0.28466004 -0.18690269 2.2740917 3.2393448 0.77979493 3.0548282 1.3999141 1.7219203 0.757701 -0.13660198 -1.618796 1.7684927 -0.30377492 -2.8041193 -0.8302302 -0.30560353 3.7411463 -1.4147662 0.5382062 2.7457705 2.8903787 -1.0901101 1.3445132 2.510204 0.65420014 0.03619957 -2.0455437 -2.228665 -1.3477998 -1.1123905 -0.35822803 -2.2448802 0.25366634 1.2006656 -2.0302944 0.07540999 0.091325395 1.0276371 -0.44832748 1.602257 1.6218684 0.41735172 -2.2191508 -1.2786906 -1.9720166 -1.227542 -3.5895872 2.2942536 3.49464 3.5739481 0.59967893 -1.8570989 0.8442766 0.96081185 -0.1583525 -0.32001227 -0.035086952 -0.3691992 3.2875748 -1.530578 -2.2284038 -1.8113619 0.46599585 0.71519244 0.5997657 0.96119237 1.4938291 0.07740005 -2.8914783 -0.29098928 -0.26225245 -3.236214 -2.902602 -0.9119357 1.5774026 -0.55310005 -0.40551794 -1.3557434 0.13033795 0.34580743 -0.9775171 -0.4763491 -1.6666706 -1.7319709 2.6132832 -1.8538542 2.126665 1.1299663 1.4566183 3.4132192 1.9558275 -0.5153789 -2.9200158 -1.2821301 3.1524377 -2.3948731 4.222134 1.7241997 -0.62225723 1.240751 1.9863065 1.7502122 -4.972851 0.5814596 4.7159896 2.3396354 -0.6191934 -1.7792385 4.531348 4.763703 -1.7193931 -0.883149 -1.5742483 1.9543463 4.289504 -5.2990193 -1.50245 1.4381095 -3.8391647 1.1425092 3.025327 -1.4133608 -6.479244 0.9403129 -0.31083226 0.20011115 3.486811 1.0871288 1.2084435 -3.6280408 -1.5238321 0.061935753 -1.7167696 -1.3563373 2.4402971 -3.5042808 4.9185834 1.860439 -1.3333743 -1.1355922 -0.021955721 -0.9235271 3.8110783 -0.733757 0.50805825 -0.70321274 2.1833532 1.6707544 -0.5056915 0.51516736 2.5442712 -1.3190919 -2.8807893 -1.1428939 2.2210267 -0.9572699 -3.121474 1.8255309 -0.48145667 0.6456836 4.4404078 0.12714535 0.39898705 -0.2860711 -2.7263448 -1.2636166 0.5882246 -1.8156188 -0.069569916 -1.5167316 0.03245326 -2.9055836 0.62036777 2.5047266 -1.8999466 1.4818127 1.4221025 -1.3108559 3.765213 2.674683 0.061245218 3.4973204 1.1210505 1.2549686 2.6110625 0.43188828 -0.8567991 2.1795597 0.84647065 -1.2900151 0.42627603 -3.021256 -4.236435 0.118653685 -3.5741835 -0.6609377 2.5743062 -0.77247727 0.39525536 -2.8264577 0.47052506 4.5744944 -0.033742905 -2.2582598 -0.3575865 0.8815239 -0.96947515 0.3021852 0.59781384 -0.57068336 0.4025929 -2.124695 -2.4732974 0.32860267 0.46278006 -1.7823586 2.476942 0.8846491 -1.5299592 -0.10761668 1.8173069 2.6449723 1.7352333 -0.15782064 -2.1494167 0.3029519 1.5981935 -2.6918974 0.8462275 -2.6879404 -0.5856236 -2.249195 -2.773562 1.5248568 -3.334135 0.13924871 -0.030439153 0.2636903 -0.20799047 1.2734084 0.8034106 0.14991531 1.444946 4.469881 3.8822377 -2.7737021 1.3890474 1.7430893 -0.0024121106 -0.036785394 -2.7682562 -1.4379344 -0.6146133 2.1891425 2.5312364 -3.1596394 1.2938236 0.046927407 1.30854 -0.47354174 1.9624008 0.05352155 2.4453743 -1.6814797 0.014124487 -3.045025 1.1069751 0.05780194 1.1138458 2.0642776	5-hydroxy-6-methylpyridine-3-carboxylic acid is the 5-hydroxy-6-methyl derivative of nicotinic acid. It is a monohydroxypyridine and a member of methylpyridines. It derives from a nicotinic acid. It is a conjugate acid of a 5-hydroxy-6-methylpyridine-3-carboxylate.
138911139	-3.6226735 8.21675 0.8005397 -4.14088 -0.89359534 -25.228952 -3.226839 2.8682508 11.755058 3.4424026 8.276651 -13.167081 -8.262161 19.481802 12.693508 -1.3893495 11.562588 -6.942184 -33.333775 13.069836 -8.253891 -20.51255 -7.4857273 -9.276378 -5.859419 0.67101085 0.39718288 13.636104 -1.2261897 -7.171317 0.9667224 -2.0757024 7.0006375 10.37589 15.705715 3.552169 -3.9462209 10.472263 3.681258 -2.8346953 -9.819959 4.9735613 -4.3360977 -9.463855 2.5490756 -1.2840005 7.4260926 0.45829526 3.432234 25.148232 12.081091 -3.033406 9.879893 6.216689 11.214389 3.9599087 -11.135691 2.3988526 -6.153444 -2.1962585 -0.6907091 -8.841494 -2.6032934 5.4985027 -5.702396 -0.9322945 6.0442734 6.429077 -2.00066 -0.20394239 5.903002 0.6712366 -9.768699 4.9242206 -3.3615649 -11.195536 -21.591724 21.719454 9.52085 10.7280035 -7.200007 -10.979913 -4.412998 2.6108208 6.4463344 -2.7463524 5.199501 -0.43195122 17.187344 -8.3196335 -3.377105 -7.7431135 -1.6782378 1.2680281 0.633199 -2.222815 10.258427 2.330395 -3.4216697 -2.389099 8.657236 -11.611226 -18.766644 -2.453639 12.627108 4.93784 -0.9479661 -4.2709737 4.0491924 0.7358962 -10.897239 4.258879 0.34450522 -1.0492401 20.026701 -12.004078 -3.0039995 0.89163166 12.608469 14.887648 13.330789 2.5203588 -13.745487 -7.06883 12.599953 -23.579506 18.14811 12.424126 -16.386229 8.489264 2.3586295 3.576282 -19.000957 12.359577 30.432188 12.204809 2.6411142 -7.320471 16.699352 20.755707 -10.33446 -3.8292952 -2.3088312 9.064916 27.753363 -13.781981 -7.616964 12.426107 -15.751451 1.1287602 15.781226 0.5459942 -24.218838 5.6634235 -5.76054 8.335186 21.51595 8.6868515 13.706887 -12.887883 -17.638718 2.9048505 -6.964267 -5.2019105 15.273374 -6.0411944 33.79504 11.691017 -10.905279 -4.9892964 7.556454 13.472797 12.935821 -4.0787683 -1.3571135 0.34441686 13.683482 10.664098 -5.686963 3.5475209 -5.0584555 -1.5342271 -19.777592 -4.6396585 3.504722 -6.50746 -4.5939083 -0.26915413 1.1492703 0.77441937 10.293701 4.9336658 3.938959 7.4181104 -6.6850266 3.2929842 6.4955387 -2.251406 -1.7818339 -1.3130376 1.4813029 -10.001635 6.611886 14.132737 1.3055044 -1.6901996 -3.7532525 -1.4418235 4.1209817 8.324472 -1.5341532 4.009356 -6.6239166 -4.206109 0.6855042 7.205988 -1.4786491 5.3824773 2.221388 -7.655686 -0.34936386 -9.068935 -6.245136 5.103811 -9.380368 -9.48181 1.9111739 -1.7969667 6.84668 -4.3196445 5.8171844 11.870551 6.108165 -1.4164429 -7.3137217 0.03805378 6.669842 0.17479077 -10.485005 -8.717276 -1.554467 -7.920925 -7.6694055 -0.6956197 10.190147 -0.21701863 5.8545547 -5.2209406 -3.8082585 -1.3465117 3.6795712 9.184386 -1.4990212 6.0587263 0.5956975 5.8533735 2.6084037 -18.197523 -1.7885977 -3.550727 -5.756493 -10.452122 -3.3619304 4.3094206 -7.623515 -1.3591698 4.1966486 4.141783 7.6147013 4.594044 6.266232 -3.8506184 1.0163434 15.121503 21.320744 9.425421 4.2615757 -0.4768186 8.082265 2.9225836 -10.146359 -10.029368 -4.581915 6.794805 13.609276 -13.077921 -0.8814836 -4.620685 17.963686 6.3156586 4.137634 -3.1678157 20.989767 -3.8478928 6.263723 -16.600634 1.4375197 -6.407825 8.669106 6.634132	Myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at positio 7 of the flavonoid moiety of myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. Identified in PMID: 23549747 Fig. S21 peak 4. It derives from a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside](1-). It is a conjugate base of a myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].
3000540	0.6514336 5.386371 0.9696279 -2.7869968 -0.9699701 -11.270521 -2.5892377 -0.5264747 1.2971839 2.372424 2.1802135 -7.3098216 -4.729456 5.4800825 0.82645327 -0.94301605 4.235072 -3.2808013 -13.429466 7.3466773 -6.662829 -8.2203455 -7.723167 -5.684196 -7.1058774 3.70274 2.5320587 7.577776 -0.79227746 -6.375948 3.1591842 -2.4415612 0.5148448 9.52284 11.872952 0.8195652 -2.8577573 4.7476273 -0.30812833 1.753186 -5.34908 0.6190271 0.611381 2.1519504 -5.2149982 -0.8390511 1.5919034 2.1659734 0.8273288 10.906371 5.287116 -1.9899673 4.41956 1.4257716 6.374491 0.66250694 1.2180059 5.2385416 -3.4049294 -2.6507976 1.9002156 -7.3091345 3.4655807 9.095363 -4.1221323 -1.2294452 2.5087092 4.261121 -2.3260076 -3.4783819 -0.91718376 4.557189 -7.76873 -0.42880547 0.3138688 -3.3417802 -9.334083 6.127017 1.3585969 3.918005 -7.4474535 -3.3686388 -2.6209018 8.406421 3.5081632 -4.4772186 5.11598 -0.80959654 9.264729 -4.0183945 -0.31830537 0.40027028 -0.7163462 2.8773234 -1.7886224 2.6586745 1.0033319 1.9276302 -0.058947444 -1.0037184 4.4504285 -1.7031022 -7.9256945 -0.14867648 6.595854 1.8476397 -2.7951138 1.1155676 -2.8734992 7.595657 -4.456254 -1.140972 -1.2328622 -1.4632375 8.385117 -7.4341955 -0.83752483 6.7102985 8.1930895 6.08769 3.3370347 2.7410207 -5.8763404 -0.62927616 5.5446205 -12.522258 13.5665045 6.9138823 -5.9661584 6.4715533 4.7547646 2.6592355 -10.752624 10.966743 12.546275 0.018649556 3.4047093 0.86301225 10.851052 7.8726497 -3.7062995 -1.6607535 2.0207124 4.658714 11.200409 -5.521163 -5.761456 10.095111 -7.812046 0.8348908 1.9545834 1.7161275 -7.4988046 2.9538937 -0.0937381 -1.3574637 8.404817 5.70509 10.7029295 -5.637472 -13.500709 0.42542413 -7.8632298 -3.7441397 1.0170721 -4.116997 17.016216 7.3612456 -6.756066 -1.1681738 0.6467829 7.9306846 4.520425 1.005959 -2.8294027 -0.54924023 7.625971 12.585468 -6.255089 -4.299859 -2.0049384 1.1503531 -5.3327146 2.303999 4.293149 -2.1162457 0.7861463 -2.871463 2.2614915 4.032785 6.265193 4.5928597 1.2599925 -1.0874999 0.59623724 3.7376266 1.6027623 1.9490979 3.6203344 1.8835375 3.1277602 -1.2117288 3.1403306 7.1431756 1.6885039 -0.11354913 2.096901 1.0036721 0.8128354 4.455067 3.4399164 -1.9344409 -2.3810604 -0.5905243 0.058260083 7.6172733 -2.6576674 -1.3919915 -0.010691818 -2.7557833 1.4489259 -3.3044844 -1.7112128 3.2399542 -7.0312824 -4.331024 -5.6225705 0.20540541 -1.9272399 4.2931833 1.3483723 0.42316616 -1.3106931 0.6739081 2.210297 1.94667 5.8788013 0.8669967 -5.594681 -3.1549993 -1.450238 -2.8488994 -1.8708854 -0.3400554 3.9144802 -0.5365849 1.7318926 -2.898921 -4.6773095 -1.3694824 6.436865 3.5088854 -1.2624711 4.680825 2.3346603 4.294281 4.172829 -8.350332 -3.3190248 0.3653697 -2.4668503 -2.8626697 -3.883783 -1.0656232 -0.51916194 -0.6265712 4.2980404 1.9965868 9.752433 0.46308348 -0.043083593 -3.6590042 -0.087105066 3.077899 10.443358 3.2600534 -0.089841306 -2.9150774 -0.5377351 -0.912173 -3.9507396 -1.0676101 -0.71294653 2.754611 6.978808 -4.2007265 -4.6924834 -1.6572983 7.6176023 2.2258615 6.529626 -3.2784255 12.910571 -4.6589355 -1.3663548 -12.164942 -1.0023323 -1.8841724 4.900751 3.3650737	Lincomycin is a carbohydrate-containing antibiotic produced by the actinomyces Streptomyces lincolnensis. It has a role as an antimicrobial agent and a bacterial metabolite. It is a carbohydrate-containing antibiotic, a S-glycosyl compound, a monocarboxylic acid amide, a pyrrolidinecarboxamide and a L-proline derivative.
10154135	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Europium-151 atom is the stable isotope of europium with relative atomic mass 150.919846, 47.8 atom percent natural abundance and nuclear spin 5/2.
10653928	-17.228683 5.1564093 -20.3199 5.2000484 -20.994202 -20.36701 -5.11938 -5.047568 1.0056481 5.799307 1.9537855 -36.789158 -6.3277016 28.688911 -10.364213 -3.3009474 9.667995 3.1393192 -31.155567 10.642138 -21.273943 -7.967415 -14.937772 -12.979129 -13.831301 -0.6906729 0.78767335 33.6498 -14.394051 -19.53762 5.884761 -20.828773 -3.6133378 22.610313 29.280285 7.388742 -6.8343883 -9.777731 -22.856321 4.890506 8.292865 1.9429957 -8.150112 -10.662022 -25.811823 -15.339651 10.523844 11.155468 18.519682 14.121172 15.310464 -7.2138424 10.177119 11.014073 -7.836526 -5.6988897 2.572486 -3.1667893 -10.720935 -13.278012 -3.0258353 -10.845762 2.557535 28.329056 -9.085148 -5.165635 24.396448 23.788906 1.5493402 0.26123706 -6.241609 11.187545 -21.83883 -12.594136 6.5642586 -15.654116 -21.157084 31.385244 21.413712 27.463148 0.758465 -3.3822997 -2.542774 31.515474 3.4075978 -5.870742 15.685371 -5.808144 40.47073 -28.889574 -9.000599 -5.958533 7.3513384 0.74017006 -17.688438 31.910894 -0.9271598 15.512256 -2.3969445 3.8190691 -3.6998742 -13.690825 -24.56578 6.769278 15.115326 2.6382334 1.6275396 -4.4123454 -15.117445 29.144293 -9.214945 -20.688892 -31.632393 -15.474012 23.043129 -4.223425 4.406374 12.833799 18.554167 21.95073 1.5675693 0.31552234 -15.249867 8.221247 18.046247 -30.336914 43.182 22.974243 -1.0478874 23.325293 30.132671 -16.894192 -30.116024 15.783258 31.0773 -2.588163 16.100466 16.476448 22.384428 21.364052 -12.044296 -9.547622 -9.415226 13.594741 30.383438 -10.80456 -12.129597 23.07572 -16.27557 -9.95862 2.8800418 -13.528814 -57.415688 11.59066 -0.1355463 -18.768766 17.84127 14.85228 20.29035 -18.576141 -15.725002 11.448461 -39.462696 -14.41601 2.428603 -14.340215 36.242058 24.755377 -15.4940195 -18.10874 -4.6085773 31.160973 19.509418 0.78755295 -11.15844 -21.178484 14.993103 39.242867 -21.107183 -2.295162 2.2438204 3.4167933 -10.677009 -13.346918 20.160492 -19.32453 -4.5315194 28.226297 12.233575 13.649228 17.378057 17.075888 9.147659 -8.857936 2.4239492 8.108726 5.838212 5.585554 4.8757253 13.667606 8.41779 -15.502445 7.8409777 16.046492 5.811806 11.712401 13.15393 -23.763872 2.0151641 -2.1449556 18.139698 -6.71337 5.5955763 6.5818357 2.9837973 14.040002 9.511896 0.24718039 -13.495452 -2.7695715 9.756456 -32.504356 -10.273051 -3.1744797 -37.48745 -9.017232 -4.856912 -10.735889 -16.68977 3.2598257 11.493124 11.557661 3.0883262 -3.3156424 11.602941 -8.250242 14.123896 -2.3194065 -3.4740899 -8.840237 -9.908529 -13.324849 -3.4306533 -0.3674571 5.034078 -3.5618453 1.4057997 -0.37929714 -10.6236725 -3.4009247 33.009007 18.610527 -5.235989 7.178186 -13.296279 5.5955477 12.868991 -11.435376 -3.637412 -0.43005955 -1.1507466 -10.811927 -30.201748 -2.86619 -12.7938595 8.409117 5.872135 5.1310086 16.051859 10.097581 9.619243 -33.960903 -14.641928 18.771013 21.046125 -6.379574 8.299512 9.526942 -11.05512 -25.243355 -42.756405 5.0421624 -21.061478 20.526476 23.301853 -8.011334 -14.4419155 6.4225163 26.031094 8.470413 5.166305 -8.3009815 40.87156 -25.201363 -5.883632 -28.632437 0.10036045 -1.0920081 -6.183256 10.781824	Cyclosporin A metabolite M17 is a cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol. It specifically inhibits growth of renal cells in culture. It has a role as a drug metabolite. It is a cyclosporin A derivative and a primary allylic alcohol.
161491	-0.18821639 0.6982055 -0.56598735 0.25606942 -1.1733675 -0.110012054 0.25913388 -0.21997887 -0.07870477 0.90462565 1.0579079 -0.65935516 0.43025506 0.95835066 0.64452475 -0.635554 0.26117676 -0.49636823 -1.8449996 1.0816916 -0.5777235 -0.6067386 -1.084346 -0.01355966 -1.2394627 0.3353042 -0.56051284 0.72658557 0.16597076 -1.0213585 -0.28865564 0.018159423 0.45262536 1.4704322 1.4974599 0.21081021 -0.3417049 0.4135717 0.9164637 -0.13779458 -0.39508665 0.010642588 -0.036555097 -0.22680219 -0.53241634 0.33447763 0.7438785 -0.4004466 -0.58038634 0.21064523 0.9987317 -0.54154336 0.5519192 0.42140374 1.059329 0.9599857 -0.2678486 0.26355967 -0.34338006 -0.44150472 0.50525564 -0.9719671 0.50505716 1.3949596 -0.45235118 0.35410863 0.3279781 0.12605603 -0.47682264 0.16218969 0.13092771 0.47841117 -1.3205538 -0.044476107 -0.21485057 0.0071887188 -0.33755332 0.35607922 0.07092595 0.45816815 -0.11501103 -0.28678435 -0.26162454 1.0862321 -0.17629124 -0.5620442 0.6064488 -0.11877568 1.1679065 -0.12631822 -0.2016342 -0.5992334 0.20531453 -0.19091642 -0.029658712 0.26914883 0.97914857 -0.20299926 0.11381963 0.04724329 1.0486935 -0.26908737 -0.7593724 -0.017277803 0.24198936 0.07789156 0.29273957 0.8265278 0.0034020022 0.90652525 -0.6474369 0.32754025 -0.20773642 -0.60862184 0.0075811837 0.13753575 -0.5411725 -0.22147727 0.41723004 0.646584 0.022554688 -0.07347298 -0.63336396 0.097839214 -0.20717432 -0.48370263 0.8530824 0.5306412 -0.24903928 0.96168417 0.09212489 -0.2721094 -1.0024314 0.12699619 0.8237121 -0.06917369 0.5987483 -0.041868255 1.3723762 0.15739253 -0.31143987 0.707963 0.52546704 0.1955099 1.2086346 -1.1028231 -1.1152625 1.1491067 -0.64427614 0.11205165 -0.0019215755 -0.38151824 -1.279141 0.5596318 -0.07134289 0.11407864 0.7192513 0.86712414 0.41454 -0.2997745 0.019989599 0.32225692 -0.6036464 0.3280939 0.1802954 -0.46794885 2.0066903 1.0987742 -0.6579535 0.025019199 0.38556662 0.83988404 0.28511894 -0.06784801 0.10098551 -0.21562427 1.2300547 0.47807014 -0.0035646148 0.13115908 -0.5453336 -0.16712911 -0.7308794 -0.34615797 0.040160008 0.1700997 -1.020433 0.40397912 0.37805116 -0.27501214 0.9471536 1.2311218 0.11757648 -0.46425444 0.441297 0.5244446 0.7674169 -0.29601198 0.7509912 0.2131558 0.04352703 0.034442008 0.96382266 0.6843964 -0.047548026 -0.3290254 0.0042168796 -0.093297504 0.4725716 0.5101583 0.040401667 0.89896595 0.33691388 -0.050739832 0.9229493 0.4726722 -0.46434972 1.3023702 0.6948496 0.5524091 0.28434 -1.0266633 0.22516574 0.37304616 -0.86123216 -0.44347787 0.021858344 -0.6927602 0.1973866 0.1842703 0.49396157 0.785723 0.09261351 0.026795078 0.27340955 0.027720563 -0.508289 0.19072697 -0.29433694 -0.57437706 0.039670564 -0.37189278 -0.20155415 0.42461717 -0.5598268 -0.23668179 0.0027580447 -0.27463993 -0.7324732 -0.1740108 0.058064066 0.23532382 0.9150888 1.3942828 0.60852313 0.1487936 -0.0056042783 -0.5995742 -0.09766638 -0.038416486 -0.39870042 0.18619567 -0.8866679 -0.023646869 0.14138298 -0.40444195 1.0059441 -0.07970107 0.99213237 -0.112023726 -0.22543254 0.24088295 0.1778589 0.238165 0.728621 -0.38390964 0.31529427 0.8038364 0.40095678 -0.34312752 -0.15180913 -0.40579396 -0.7355054 0.54814494 1.0943491 -0.40117863 -0.70173717 0.21046454 0.0851032 0.77680767 0.78035325 -0.44708315 0.86068326 -0.7945213 0.28594902 -0.81382805 -0.11079812 0.7064222 1.0340905 -0.19560806	Methylarsonous acid is a one-carbon compound that is arsonous acid in which the hydrogen attached to arsenic is replaced by a methyl group. It has a role as a carcinogenic agent, a poison and a human xenobiotic metabolite. It is a member of arsonous acids and a one-carbon compound. It derives from an arsonous acid. It is a conjugate acid of a methylarsonite.
25271838	-1.8897665 1.6883485 -0.07474968 -3.357176 -1.0317354 -4.623232 -3.4083357 1.024583 -2.9912074 0.9624177 5.3062086 -6.4133615 1.1966252 5.31037 4.0954585 0.9895551 0.3739059 -0.7139071 -7.2991486 2.8972104 -4.4135485 -5.1833777 -0.66216624 -4.787359 -1.0190336 1.5092118 -0.27572834 5.6143723 -2.4694507 -2.1378276 0.9703154 -3.4179878 0.12137246 2.824514 1.435388 3.2272935 0.23570439 1.2770067 -2.1112814 -0.002006758 -2.5028217 -1.6271507 -0.9341556 -3.5504038 0.6251843 -1.3134531 5.079433 -1.5437188 1.4015774 6.3846354 4.3169346 0.54946107 1.6436362 1.0421083 0.13753857 1.5302997 -1.548867 0.27604985 -0.7096324 -1.2077491 -3.4111109 -3.9648817 1.4705791 3.1946218 1.2637289 -1.3032078 1.7556593 -0.48681438 -1.7661729 2.5050707 2.2379684 3.0166194 -2.025753 0.30695516 -2.8767138 -2.135409 -3.2646945 5.428111 4.597272 5.329264 0.3061363 -0.22585753 0.005864661 0.5865296 0.69841313 -3.3027394 1.4838198 -1.3204195 8.72633 -0.558578 -1.486695 -4.8881664 -0.78536206 -0.18609443 1.0689816 3.4248817 -0.075754 2.0724711 -4.340578 1.1246767 2.316344 -4.1387844 -4.930775 -2.3922207 2.193579 -0.19361165 -2.657342 -0.15079124 0.7390666 -0.5236912 -2.4382432 -4.4889445 -2.6186974 0.7756221 4.0078187 -2.2947605 0.64737403 -0.433522 0.5633383 4.1097383 2.2635756 0.52995765 -3.280166 -0.4307088 3.7049847 -4.6870294 3.3203292 5.328356 -2.0060892 -0.13161935 3.5172799 -0.33634183 -5.5461054 -1.2690793 4.255125 1.956244 -1.89691 -1.2925497 4.681976 0.9764323 -4.410813 -0.75511616 -1.9537934 2.3465378 5.6126537 -7.6710896 -0.39853963 -0.162026 -4.251322 1.5464883 2.9558234 -2.467411 -9.921648 2.5604508 -0.1461497 1.378684 3.7404058 1.6106726 -0.33298126 -3.9370134 -0.4525573 0.24152334 -0.13048124 -4.1891146 3.5441346 -0.4323901 5.3021307 2.0270562 0.44552565 -2.7461488 -1.6801469 2.625233 2.6200309 -1.2428663 -0.12982126 -1.6989471 3.1200097 2.3987625 -4.722101 -2.5320158 2.3180583 -0.4675187 -4.745159 -1.0397373 3.2768686 -0.25574806 -3.0596519 2.6500587 0.7306048 3.870206 2.474421 2.339716 -0.49892813 -0.654349 -2.8364124 -0.8266429 2.5701954 -0.36463624 0.07919675 -1.0389366 1.2981255 -3.247228 3.5704243 2.1285381 -1.5583372 -2.3344057 -1.2319214 -0.738641 2.577056 1.2719564 0.9009011 1.8654665 -0.6254779 -0.4929179 0.3686968 0.91635615 -1.5201619 3.0433187 0.38545978 -1.871189 1.6809589 -3.8136485 -2.8501847 -0.5999264 -6.129699 -0.5103212 2.4132226 -0.45165047 -1.7484087 -0.026577175 2.3673792 5.8522468 1.4793351 -2.0549705 1.2472765 -1.2491987 -0.5137477 1.3347404 0.76905954 -1.4764483 -0.008917764 -0.52518666 0.07287661 -0.29036087 3.09072 -0.37537867 -1.1572418 -0.16754827 -2.5022297 1.5239812 1.4894882 5.205754 2.268345 2.4803028 -2.9288726 -2.015076 1.7619729 -2.710581 0.6107407 -0.86390615 1.0172 -1.5314466 -2.8499181 1.0147191 -3.5791316 1.4333334 1.3244662 0.3223837 2.317608 1.8102831 1.893431 -3.5060215 -2.768789 5.328595 7.1908193 -2.2732196 2.742386 2.6773994 0.6690941 -0.8882681 -4.9129615 -3.3606305 -3.9447274 4.1501036 7.2238197 -2.483993 0.14727396 1.0758588 4.7510667 1.1654444 2.308542 1.0279495 4.4936852 -5.1221642 -0.79253906 -5.4824386 -0.35195637 -1.3973119 1.7712933 0.8927184	(R)-orciprenaline(1+) is an organic cation obtained by protonation of the secondary amino function of (R)-orciprenaline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-orciprenaline. It is an enantiomer of a (S)-orciprenaline(1+).
135563662	0.4029788 5.8497434 -3.66613 -2.7669585 2.619678 -5.070303 -7.160777 2.3051367 -4.8099017 2.6217918 4.7229266 -5.4743443 1.2513949 8.317528 3.1679373 -2.3759925 1.731737 1.5430853 -7.194371 3.7923973 -3.7637794 -1.9063705 1.058056 -5.0931177 -0.24463764 -0.8072233 -0.81649035 3.4002943 -0.744714 -2.3041744 -1.0639182 1.6093891 2.5559084 3.6240225 -0.40243077 3.0738099 2.729008 0.43533576 -0.06609118 -2.1403844 -1.6219895 2.2295146 2.0719824 -3.0069518 -1.7030613 -1.638336 7.7121487 -4.854602 0.07250262 1.367427 4.762756 1.3083247 2.5723712 2.7916083 -4.1365595 0.81273556 -2.7865155 -5.1478066 -3.9282994 -0.6926008 -0.6625452 -0.36826873 -0.3171695 1.3039855 -1.8352189 0.70276314 -1.1200755 0.69663393 -2.5910876 2.9565992 0.8264518 2.2260146 -1.2541441 -0.9464451 -2.4288757 -2.373001 -4.046721 6.2869954 7.3601475 5.1601987 3.2694137 -4.0791016 1.1464926 -0.31764182 -1.5901471 -0.21655387 0.9495873 -0.9554692 7.8009396 -2.4839563 -3.799849 -8.22063 -0.96401846 0.44199544 1.0284151 1.85753 0.45072755 -1.0920826 -5.4842777 1.7649453 -1.4549143 -6.569727 -4.3885255 -2.4455867 3.7961037 1.879773 -0.55187213 -2.5255437 1.0810251 0.7834775 -3.262685 -2.6614811 -3.8671725 -3.1354487 5.2269664 -4.4049077 2.9393473 1.0994556 -0.28094262 5.4265385 3.4722342 -3.0348797 -5.5257025 -1.2506273 7.4173965 -4.6120224 5.490034 4.479714 -0.5087331 1.2058426 3.8403478 -0.052634396 -7.66994 -0.11388403 7.5746417 3.1426048 -1.9517461 -5.314644 -0.2884629 4.045398 -2.8361897 0.4081375 -0.0055395886 4.189976 8.002495 -5.199526 -2.1541193 1.4360251 -6.1317577 1.835257 7.9433756 -4.8039894 -8.854751 2.3340268 -2.7727752 -1.181362 3.7157962 0.9115652 -0.9623867 -8.408428 1.2046418 -1.1134841 -4.4027357 -1.3635134 4.4072175 -3.1986718 9.35044 2.1840706 0.17633438 -2.6226087 -1.096977 -2.6897078 7.667561 -0.7539728 4.845991 -3.2528822 4.0066357 -1.274947 -4.1551642 2.4462256 7.237919 -0.42618874 -4.7915792 -3.5673683 5.0383053 -0.33377543 -6.4640803 2.5868373 -1.5758528 -0.19608258 9.210378 -2.1474645 -0.7134956 -2.6594577 -5.1732554 -3.5456278 2.3793423 -1.639967 -2.0610428 -0.969189 3.8366432 -7.9366417 1.3570045 1.4611123 0.047610216 1.4714382 -1.0657755 -2.6944294 6.92166 1.8598682 -1.2178606 8.323442 3.2604997 4.344252 6.2951 2.834804 -1.7935358 3.1144278 -3.1846542 -3.4453542 3.353714 -9.616363 -5.3541064 -4.361729 -6.741171 -0.15864585 6.955446 -3.6049643 2.4839962 -4.0340457 2.6221673 8.725539 2.9696345 -3.3780017 -2.2144616 1.0885193 -3.5919755 2.0801828 2.8905194 -1.4225181 1.5020516 -6.6060824 -4.1224284 1.8092685 -0.4602581 -1.6595758 4.029021 1.1483682 -3.2600439 2.9695606 1.5777594 6.098819 4.274422 -0.92485064 -4.280575 -0.054253824 3.194884 -3.5128803 1.5039362 -7.7341785 -1.4534549 -2.6280272 -6.3484855 5.206362 -6.1920004 -1.17811 -2.1335413 1.1847968 0.4719706 5.233056 2.2726712 0.4172091 1.6488644 7.27303 8.953451 -4.528581 4.1150923 4.6363506 0.26039132 -1.0664665 -5.101242 -5.8345838 -3.1342206 6.6248174 1.8849641 -1.8123306 4.2330823 -1.1728313 2.5365973 -0.958756 0.9474829 1.1964113 4.839802 -1.5150497 1.9054798 -4.541926 1.4962107 2.1589842 0.7768681 2.2646623	2-(1,3-benzothiazol-2-yl)-4-fluorophenol is a member of the class of benzothiazoles that is 1,3-benzothiazole in which the hydrogen at position 2 has been replaced by a 5-fluoro-2-hydroxyphenyl group. It is a member of monofluorobenzenes, a member of benzothiazoles and a fluorophenol.
56927874	3.401695 9.477244 -2.0052648 -4.4321985 -1.823104 -8.889517 -5.9701033 3.1573882 -4.0184655 6.0394487 5.0158505 -5.8530493 -1.0253211 5.3630776 1.2429409 -1.4900769 5.1947474 2.573429 -13.155489 4.9387674 -4.4700513 -7.4213305 -5.067571 -8.148075 -7.2157106 6.831367 3.2563076 12.14305 -2.1875308 -5.8842545 0.62742347 -5.291748 -1.5316547 8.032864 14.069655 4.51865 -1.2748593 8.696814 -4.07262 1.2908317 -1.2223748 -3.9826243 2.1473174 0.16614166 -9.70896 -1.7809312 -0.7732736 2.669708 -1.0305102 6.454848 6.2741404 0.7536104 8.173207 3.65153 4.060959 -3.1357055 0.04608729 2.0326018 0.18648463 -4.865086 2.768074 -9.915398 0.9548708 12.795032 0.15385804 -2.8495128 4.0435176 1.5083733 3.4332774 -8.055628 2.0952907 3.506304 -4.9966 2.4874778 0.5128277 1.612737 -5.8307805 8.0711155 2.5778894 2.6335573 -6.894753 -1.3963027 3.735521 8.077301 1.9004831 -4.8856106 1.548557 -0.71309936 10.3794365 -6.433734 1.2821813 2.042216 5.751774 -2.156507 -3.02567 1.9052783 -2.269948 -0.9648559 -0.37172273 -0.4635805 4.4299755 -0.6355995 -6.9299684 -4.4674478 0.63275164 5.6782546 -4.135389 1.5381747 1.1841807 6.580088 -5.8289 -1.2719924 -6.828746 -2.5046308 2.6286442 -2.4139037 -5.9700537 5.8300033 6.902122 8.307911 8.538237 3.2463994 -2.392792 1.52158 6.6872635 -15.714683 10.089838 10.694799 -8.636461 6.1341505 7.9636936 -2.6338456 -5.7341285 2.802654 9.767052 -3.8768015 2.8177938 3.1839876 11.315811 3.017498 -0.68148005 -0.62758696 2.7587805 7.691084 7.9438295 -10.098782 -3.5181231 8.904741 -8.7705345 0.11368888 0.809148 -2.2572858 -10.749414 3.1441972 -0.88447785 0.46266523 4.43172 9.503024 11.764543 -3.988617 -12.852215 3.5529158 -1.4843274 -6.3609953 2.8274028 -0.58317256 8.393546 8.079063 -5.333311 3.6198618 -1.4217502 7.7378697 -0.09428051 0.73306173 -2.0361047 -0.0037588328 10.100105 6.3818326 -5.595473 -4.1196313 0.37172905 1.3144891 -8.881408 0.7014619 6.9537034 3.4102666 -3.3605573 -3.473125 5.9226203 7.2942295 5.5595694 8.82522 -0.96175903 -2.7718747 1.7829376 6.0856886 6.05486 4.2155023 5.650208 2.4462192 0.46599594 1.7270334 2.341806 3.485746 5.077334 -4.0996118 1.0309058 -5.9299345 2.442674 -1.6628156 1.9862211 0.54211676 1.5818868 -9.879184 1.5170475 -0.062372856 -0.61935353 -4.7394547 4.463702 -5.1303825 -0.70733285 2.866479 -2.825805 5.142218 -12.663058 0.12487587 -9.219869 1.5257688 -4.202576 6.502817 4.3722453 -0.29668415 0.6683295 -1.8610175 3.2594175 -1.5730298 9.459301 -0.41241258 -7.6537266 -7.042245 -2.5737228 -2.7704268 -1.2075765 -2.778545 4.272884 1.8874936 -2.499907 -2.2557635 -5.476553 2.3447413 10.1888485 2.2296028 -1.857982 4.5933514 4.1900845 -2.2012997 10.047024 -4.686272 -9.080909 -2.4175954 1.5296181 -4.210456 -2.3476138 -2.4340298 1.1004616 1.4123918 6.5734158 -5.0254645 7.52381 -3.211248 -4.5809946 -0.8726215 -0.008886993 0.40407497 6.0377913 10.230948 -0.35651833 -1.6320117 1.9508362 -4.7720504 -7.215913 2.9947507 -0.3885956 2.233558 5.822861 0.36900455 -6.509127 -2.4590278 8.624836 4.391015 3.8973691 -0.52698034 9.961999 -3.5293887 0.87138355 -8.011069 3.107553 -0.7170153 3.608215 3.540156	19-hydroxyprostaglandin H2 is a prostaglandin H that consists of prostaglandin H2 bearing an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a prostaglandins H, a bridged compound, an olefinic compound, an organic peroxide, an oxylipin and a secondary alcohol. It derives from a prostaglandin H2. It is a conjugate acid of a 19-hydroxyprostaglandin H2(1-).
16058372	7.796079 12.476818 5.901531 -18.797956 3.1676154 -11.741264 -9.485903 14.373758 -14.56393 10.319464 16.367708 -18.531 6.4185424 -9.0330715 -4.5237517 -11.148395 -0.18514383 17.531918 -23.453266 -2.8946977 -10.941327 -6.1126213 2.9909635 -32.321827 -6.946189 18.03117 1.1576418 23.880625 -16.102293 -14.584844 2.644231 -13.634997 -4.3700614 14.176241 19.796396 14.6319895 -12.133322 35.05883 -4.480151 18.467768 -4.787643 -22.8019 -2.4155447 -8.20383 -25.917337 0.23064761 -6.8389387 9.747836 -3.242472 16.059568 19.42836 10.888586 15.787447 14.710044 11.630907 -19.52132 3.1021135 -4.006706 1.052402 -7.914408 -4.984211 -27.639748 0.5419023 33.13705 15.392012 2.5802686 -0.7414488 -4.283647 12.942944 -6.6059237 0.29678595 -4.6456285 -13.11515 15.357982 -6.0878873 2.1155276 -4.765444 17.247131 5.5419974 4.7517667 -17.30776 -3.1061516 1.5675745 19.48425 5.753399 -0.10309571 7.7989807 8.850374 32.06666 -18.570534 7.7969146 16.437311 17.054329 -3.3025908 0.726968 -3.9822712 5.732395 -1.2529881 15.64945 18.138826 13.599711 10.877032 -13.020374 -1.9095935 -25.246456 13.924145 4.9531875 0.9451848 9.488334 23.996975 -10.993323 13.598724 -23.492977 -4.974328 1.0378627 0.9208605 -6.970495 11.162251 16.482273 23.841116 31.336916 7.9233084 -12.399081 -2.1030767 12.462671 -41.73429 19.492096 29.867638 3.249479 19.684507 30.405552 -19.429924 -10.113333 11.517045 19.465937 -6.7808685 10.782998 8.630255 34.068638 1.9024543 -17.672688 2.898549 0.23932827 11.615184 27.7784 -41.191353 -12.602213 27.744534 -22.66909 2.8848352 6.5085344 -0.02728413 -18.780134 7.204737 -13.211887 9.614772 14.302098 27.64993 40.487026 -3.680466 -29.31351 7.2637844 -14.061656 -19.62636 20.415411 2.7894363 14.564063 26.231476 -14.058195 20.195547 12.240122 22.548235 -4.9782405 4.818885 -6.5312057 -1.2713704 35.489426 12.567308 -31.933922 -31.726547 3.9565017 4.303999 -12.31935 3.9439294 18.768564 12.340721 -6.4594154 2.374967 13.467034 23.014599 4.4765463 34.880142 -5.767271 -1.996591 0.011105955 3.142856 5.8083363 18.800755 13.887385 5.914147 -18.009415 -1.522955 8.730087 8.656058 4.932004 -19.403852 2.8527124 0.32308877 0.9623897 2.3063443 -13.4649935 -1.2618601 15.5312805 -25.874615 2.0752141 -4.042393 -15.867651 -7.700959 24.934908 -8.749979 -9.291862 18.919792 -16.101482 13.54484 -48.814972 8.297171 -14.146968 1.159123 -17.317488 18.255142 3.9769862 5.840184 -13.55456 -15.10948 3.4765325 3.2476435 32.067497 -1.0396931 -13.203138 -0.23650381 -3.5058787 -6.7908463 9.020741 -6.7445197 6.438859 9.310495 6.156986 -5.271952 -10.522004 23.04747 16.82933 -3.4556346 -4.1170073 3.0504613 5.5681863 -8.84517 18.104893 -19.370651 -17.902704 -11.739147 6.1693783 -15.643789 -2.4156559 -12.269445 15.47057 -0.03253448 1.4436936 -16.292032 20.079033 -9.066092 -14.46304 -10.610984 4.588211 7.6511507 1.2329623 31.958935 -11.0467825 -11.001688 20.351904 -11.485718 -15.011474 0.014767738 -9.181195 -5.824494 22.511154 14.1993065 5.4742837 -7.3333187 17.224495 16.338785 21.962063 7.429817 16.459026 -0.58499455 11.812617 -16.716398 15.331848 -1.0710356 9.359419 13.403079	1-octadecanoyl-2,3-dioleoyl-sn-glycerol is a triacyl-sn-glycerol in which the 1-acyl group is octadecanoyl while the 2- and 3-acyl groups are oleoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 54:2.
51041987	-3.1917462 6.9294224 -3.6510532 -4.072021 1.8724736 -17.506226 -5.942271 2.7405963 0.5873899 3.7321692 11.872863 -13.624805 0.49834594 19.901112 14.387497 4.699231 11.661493 -0.5504677 -23.305681 10.116643 -6.4183807 -14.611113 0.047526747 -10.665208 2.2152498 2.5814548 2.1200638 17.413656 -2.1277184 -1.6260829 1.8455359 -4.35564 9.579682 10.088216 4.233079 3.4155326 1.8808 4.2290483 -0.7984126 -6.32168 -7.6688266 3.3339396 0.47577053 -11.297908 5.0877223 -6.9203167 13.7356 -7.086134 4.268495 18.00073 10.51221 -1.469246 8.153002 4.8502755 0.24134642 6.9893975 -16.13208 -2.4615383 -4.930356 -3.0042453 -4.8560686 -5.8910375 -4.409021 5.27001 -0.9883092 -6.808436 4.323506 6.3362722 -3.7816477 5.4564967 6.7548203 -1.0542792 -0.56193006 2.6019192 -1.594686 -10.939655 -15.4763155 20.709463 15.924154 9.682296 3.0212252 -8.818938 -1.2390978 -1.429674 2.5994594 -5.038945 -0.16746539 -7.4666433 19.395378 -7.074941 0.0620731 -12.042508 -2.6088736 0.6089635 2.1779647 3.716707 4.333339 3.1193624 -9.669811 -2.3238275 4.9309564 -15.973201 -17.950022 -2.8762171 14.75174 4.127672 -4.3541555 -5.633167 4.808862 -4.679518 -9.839466 -2.2496824 -0.8986136 -1.359434 17.221207 -11.665653 0.9751755 -3.8891997 6.1510673 13.808692 8.708072 1.6789283 -11.860382 -5.540818 16.353682 -15.700131 10.624803 10.940763 -12.166355 6.1484094 1.9837136 3.4437323 -16.895887 -0.19417584 22.790993 12.773629 -1.8649805 -7.269996 9.071939 15.338047 -6.8519793 -3.4066026 -0.43387684 9.31345 19.480997 -12.967177 -4.2762656 2.5447807 -15.566134 3.4857259 15.917918 -4.0694633 -27.813232 5.966079 -6.2407417 6.010808 16.85923 2.3570423 -1.1847824 -15.553967 -9.33267 1.464237 -2.008264 -6.436876 12.069732 -5.0525646 25.677376 8.920591 -6.4973087 -12.818387 -2.9880633 5.5324593 14.113933 -4.9704776 2.1234725 -1.5022005 6.645647 4.813213 -6.8582287 10.594082 4.145897 -3.8436995 -20.784678 -7.273747 7.6045413 -6.076675 -6.3598976 -0.00088156015 -0.25860825 4.3671875 7.580496 -0.24929589 2.493218 2.96844 -13.941054 1.9395785 9.449143 -5.5899568 -2.1448336 -1.3736519 7.5511484 -15.914138 7.015762 8.539465 1.116373 -3.4509578 -3.7911458 -4.3405275 8.81302 5.4550233 -1.2038045 9.905163 -1.8826581 -6.4302993 4.639255 3.7083533 -0.846192 6.058714 -0.8485154 -9.241362 6.4047265 -16.26288 -8.5695505 0.46426016 -10.63451 -7.791695 6.8943133 -4.138126 2.025189 -7.4259562 12.126898 13.393366 6.641028 -0.21164581 -8.522417 0.056764036 -4.0581965 2.901791 -2.4616601 -9.620632 -0.52776647 -12.508711 -10.90163 1.3665078 6.2287965 -2.3550334 1.952652 -1.7656177 -2.3810692 1.3356792 4.1665716 15.760176 1.7560954 6.6456666 -4.226498 0.5095656 5.0627546 -15.64143 -1.4243088 -5.381159 -3.06273 -10.284831 -7.5126276 4.563023 -15.483704 0.01573141 1.8507404 2.4980826 3.3374472 9.736117 6.341977 -5.7695136 -1.1679505 18.326872 16.700546 -2.6347687 8.689255 9.171176 5.325471 0.4435546 -18.56071 -11.447604 -8.470735 10.732385 13.578444 -14.137614 1.7134233 -3.0829332 16.498755 4.431591 -0.81383216 -1.1634499 16.542707 -1.1942372 3.3115835 -13.088855 8.181083 -9.9802885 6.5220804 7.292638	Fisetinidol-(4alpha,6)-gallocatechin is a ring assembly composed of fisetinidol and gallocatechin units. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a catechin and a ring assembly. It derives from a fisetinidol and a gallocatechin.
78300	-0.008594871 3.2376528 -2.4324918 -1.7845664 -0.9528963 -1.6749895 -3.7784052 2.2067308 1.8792845 0.251374 3.094207 -3.749072 0.27932072 7.971419 1.8864554 -0.7964263 4.035117 1.0879309 -6.4995656 2.060197 -1.2164056 -3.0767965 -2.4046376 -1.3775377 -1.3746954 -1.1049402 -0.6489613 5.497943 -0.4498085 -1.5103065 1.6761973 -0.57087773 2.263177 2.6235468 2.256516 2.5491703 1.040117 1.3845812 -0.0018646866 -2.2955642 -0.87667334 0.5518819 0.57438123 -3.2653265 -0.01857528 -1.8339763 3.8938918 -2.536732 1.3267047 1.7569379 3.110298 -1.4829737 2.044847 3.0575855 -0.6800419 1.0179443 -2.1652913 -2.4762921 -1.9180353 -1.1431595 -0.45777807 -1.972173 -1.2588315 1.7545754 -1.0118616 0.08610856 0.9848707 2.2435765 -0.77100337 2.5388498 0.6050446 -1.1217788 -0.6004688 -1.5840043 -0.4296228 -0.89043725 -3.6288755 5.6315866 5.1394486 4.405179 -0.4254067 -1.757807 1.9756157 2.2452688 -0.71482736 -0.73531353 1.300444 -2.1457539 5.629846 -3.1414251 -2.3700428 -2.0067592 -0.7799355 -1.3209432 -1.4651431 1.8319559 0.97317356 1.344372 -1.5935215 -0.27333108 -0.14847851 -4.79542 -4.238989 -1.8495321 3.1637986 0.3981374 -0.25266466 -1.109453 0.39041126 -0.17209126 -2.143182 -0.37690338 -0.32549086 -1.2482305 3.970938 -1.8722336 -0.019456536 -0.31678683 2.9466228 3.651526 2.2992277 0.1222038 -3.3933794 -0.88881195 4.0632915 -3.8046396 4.850014 1.6916668 -0.5273758 2.061015 1.7493398 1.53256 -4.766807 0.40158856 6.73301 2.6794045 0.9081807 -1.2256361 3.301174 5.296266 -1.0289822 -1.4005567 -1.628938 3.073718 2.3521404 -3.6470392 -1.43054 1.0680429 -4.411786 -0.86922204 2.9795754 -0.97417504 -8.0744915 0.999436 -0.78149605 -0.6299349 3.4537385 0.795041 -0.35949263 -3.6613233 -1.1161757 1.3933258 -2.4946737 -2.1050591 1.6425755 -3.1437223 5.324765 1.8259461 -0.59266037 -2.1896422 -1.0703762 -0.24603996 4.177473 -1.6437069 -0.82795846 -0.6240529 1.1499867 1.2527864 0.10447036 2.3687205 1.0142895 -0.55760574 -3.448695 -2.189864 1.7716093 -1.2952281 -2.38554 2.852719 0.5855129 0.43016696 3.81216 0.905951 0.3402463 -0.21759441 -2.4772716 -1.8063768 0.4983084 -2.864477 -0.08907546 -0.46001285 1.6365341 -3.3082154 0.7601895 2.497641 0.056795545 2.4037619 0.37224072 -1.690879 3.9583793 1.8229904 0.91869897 3.244197 1.389267 1.1140231 1.352495 1.0239358 1.1697993 2.0316916 -1.270347 -0.093267895 0.93886524 -5.010699 -2.8182104 -0.656494 -2.2873714 -1.7046801 4.108804 -2.9226434 1.3529404 -3.6771011 0.40128565 2.7091477 2.4806764 -1.3990066 0.34634957 1.123561 -1.4476737 0.44567022 1.2551239 -1.0292393 -0.5899242 -4.854022 -4.4293017 0.1930671 1.3455873 -1.6649017 2.9792068 1.2808024 -1.5094974 -0.93272287 1.6646955 2.7362342 2.7693527 -0.09569889 -1.8882633 -0.48708403 1.9107558 -2.7167938 0.6423099 -2.9681756 -0.47643888 -2.6563873 -2.192694 2.529274 -3.510807 -0.07555647 -0.8366188 0.8398025 -0.23475468 2.3475983 1.5067896 -0.1373618 0.94192004 4.849951 4.9977775 -3.1114604 1.9747467 1.9152257 -0.6701088 -1.3917987 -5.274842 -2.356211 -2.7140355 4.0378623 2.8313286 -3.4026287 -0.43940547 -0.31078357 2.3978972 -0.46887985 0.90679896 1.196799 3.763431 -1.7154634 0.75322294 -4.1426873 1.510721 -0.1946513 -0.4103784 2.3912764	5-pyridoxolactone is a furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a furopyridine, a lactone and a member of phenols. It derives from a 5-pyridoxic acid.
24778756	5.0987754 8.712968 3.7236018 -8.59235 6.1693454 -8.877459 -3.918841 8.092989 -5.792943 4.9829555 11.540466 -10.988968 2.5588217 -0.14053527 -1.6257229 -7.572072 -2.0724564 6.9234204 -17.214167 0.91861355 -8.055359 -7.7752714 -0.5896775 -14.488112 -7.1335297 9.406447 -1.0910497 13.754343 -8.92022 -11.255249 0.13376912 -8.15006 -3.2808926 7.913587 11.083304 8.792512 -5.6394315 21.705776 -1.5343245 9.141968 -5.933795 -9.255557 -3.2660713 -6.7020864 -16.306932 1.0164675 0.71196806 2.752366 -0.5193329 5.8507476 13.272788 2.4244494 9.628802 5.3395824 10.233267 -10.616853 2.5114613 -3.0799484 -3.3416848 -6.2450066 -1.4548479 -15.194175 4.2630706 16.955206 6.0728498 2.985391 1.3434078 -3.6809793 8.315955 -3.074796 -0.97532725 0.8494985 -9.4652815 9.100825 -2.0891206 2.236389 -7.7334914 8.351386 2.3576221 5.5646453 -8.334956 -2.6430714 -1.1292162 8.126097 2.0546625 -0.5258333 8.080799 7.1946793 18.182562 -7.308646 0.7366914 7.8728886 8.931633 -1.9464738 -2.516458 1.166993 8.162362 -1.2854338 9.762051 9.268328 8.783633 6.6146326 -5.5660443 -1.0653217 -16.160042 4.8057876 2.8832679 -4.09567 5.5188766 16.438025 -8.91583 3.8136685 -14.046975 -1.9077083 5.760633 5.7545176 -2.8957071 4.541741 8.322636 10.387318 17.714693 2.61021 -11.980805 -0.71919 5.9764643 -26.734331 15.686805 18.675488 3.3437004 12.875718 15.640644 -9.202942 -8.252758 8.0793085 11.691715 0.4111796 7.2514653 4.6811066 21.287384 2.5317092 -9.372734 1.8627983 -1.0916567 6.183854 19.034468 -21.483036 -3.572688 18.078348 -12.631992 2.6745944 6.7139273 1.544256 -14.46481 2.506976 -7.6129956 7.1533732 8.653885 17.20376 23.4454 -2.7471285 -14.852333 5.6619124 -10.920324 -11.206727 12.401856 -1.9197301 10.162481 14.546607 -9.317749 11.426057 11.282029 16.43932 -0.6627908 3.0227668 -3.5585415 -1.8084025 24.582539 8.094349 -14.322939 -18.079878 2.4134724 3.0115318 -8.39618 -2.4155354 10.272676 5.9146137 -5.4063687 3.556123 5.4228106 10.643194 6.8871465 21.338541 -1.9193175 -2.0330026 -1.0448332 -0.49685913 2.4616287 9.967329 4.3131123 2.6241698 -12.367159 -2.893563 5.071317 6.1388617 5.231732 -5.8114543 1.4777837 0.5228267 2.2624314 5.158008 -7.4674964 -2.900341 4.792633 -11.085059 -2.6550264 1.7091119 -8.126546 0.43792218 16.308584 -3.2888818 -5.0762296 8.369784 -8.891904 5.9882135 -24.372332 -0.2900014 -7.985378 0.72312146 -6.4518003 7.602047 4.4863534 6.28712 -7.9613113 -10.034329 4.149255 1.9854681 18.210238 -1.1067339 -8.4787655 0.4031216 -0.1578359 -1.2644213 5.7486386 -5.7177925 6.5174575 2.4635372 2.835106 -1.6602132 -3.341998 9.028187 6.41684 2.126793 0.23820491 0.17238529 2.2131152 -2.269195 7.5310555 -10.767231 -8.180649 -6.735814 5.4067297 -8.315758 -0.32504064 -8.684884 13.364734 -0.5448741 0.24936843 -8.411023 10.368442 -5.5086074 -7.2498918 -3.2359755 6.850596 2.805596 6.276999 16.436285 -5.0528526 -9.702635 9.337519 -5.09049 -3.583446 -3.8183537 -6.825614 -2.0205996 12.270119 4.6864767 5.4021816 -4.915229 7.4318867 4.3553834 14.693014 5.27439 10.329488 -3.8554525 8.617729 -12.3568 1.3815538 3.5178576 6.641741 9.348613	1-palmitoyl-2-hexanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine where the acyl groups at positions 1 and 2 are palmitoyl and hexanoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a hexanoate ester. It derives from a 1-hexadecanoyl-sn-glycero-3-phosphocholine.
9547009	6.17215 12.436441 4.0574694 -11.767853 4.992172 -11.395749 -6.088877 11.818361 -7.862148 7.5431585 12.053756 -13.634476 3.0188193 -5.080314 -3.514288 -7.2613363 0.50679964 11.543659 -19.902485 0.662602 -9.832819 -6.431041 -0.91720355 -22.601334 -6.823262 12.316109 -0.32550377 17.60787 -11.814922 -11.2623625 1.6651268 -8.459248 -2.7583754 11.173605 15.612814 9.985714 -8.223618 25.919575 -3.5525215 10.982357 -4.8667207 -14.175477 -3.1689792 -7.478806 -20.59216 0.17709097 -3.4341824 6.8636785 -1.7430528 11.309258 14.794491 6.355965 11.06968 10.494423 9.849577 -14.429085 2.7195826 -3.431244 -1.6927809 -8.384061 -3.710861 -19.046412 4.3465395 24.481083 9.0744505 2.0270548 0.5101009 -3.4262114 9.945475 -2.3200612 0.37242898 -0.5635593 -12.105794 11.715417 -4.4502563 2.1813283 -5.8981123 13.393502 4.032551 4.9754734 -12.702464 -3.3188548 0.12864304 12.804224 3.1379755 -0.4635262 8.044947 7.8255787 24.519733 -12.908793 3.7022355 10.965529 11.417391 -2.168182 -1.8694628 -2.3677192 6.6741276 -2.850052 12.679918 13.169392 11.787244 9.925291 -9.922693 -1.9309647 -17.387167 7.6507654 4.961647 -0.4448642 7.0575356 19.287525 -9.745563 7.6848416 -17.053642 -2.5230088 3.8698246 0.24348792 -5.1622777 6.198898 11.957536 16.226847 22.51149 6.061743 -14.379665 -0.9186041 8.821285 -30.117167 17.452873 22.108032 2.2748272 15.88563 22.191916 -12.419301 -8.927577 11.2472925 16.759037 -4.417894 8.75978 6.664577 26.693466 3.398803 -11.72166 1.3808762 -0.5530085 9.342361 22.38341 -29.56973 -9.058335 24.343313 -18.800137 3.5610354 7.851583 1.6680542 -14.516146 4.443908 -10.395887 8.888388 13.785542 22.356747 29.860697 -3.817976 -21.30415 3.8368857 -13.963703 -13.522961 14.886165 -0.25391507 14.667498 17.72831 -11.580547 13.515904 10.538289 17.210354 -1.2865986 1.3105887 -5.071313 -2.9429157 28.30226 9.978097 -20.916317 -22.7899 2.1285655 2.5920835 -9.1660385 1.5024111 14.782892 9.366836 -2.2067208 0.77116704 9.759051 14.707581 5.543811 25.870768 -3.025652 -2.2320218 -1.5555335 3.3419871 4.004395 12.4775915 7.35864 3.1903915 -15.500263 -2.88622 8.397347 8.503335 5.1507263 -11.490639 1.1340703 0.6777535 0.8398253 4.220544 -8.866816 -1.8473318 8.915835 -17.067743 -0.17118597 -0.48044962 -11.524542 -3.2340558 19.344498 -5.260029 -7.4464207 10.871805 -10.911366 10.417942 -34.535706 2.7037723 -11.456514 0.9538239 -11.232879 11.869968 2.5592656 6.2552867 -10.96599 -10.026492 1.9110277 2.6887007 24.584564 -0.8755119 -9.512766 -0.13141084 -0.93664193 -3.5860593 6.6878066 -5.3658643 7.5541744 4.6484447 3.701877 -4.5059605 -5.7451334 15.003589 12.033758 -1.8547201 -1.5897102 1.7462194 3.6520777 -4.5588646 11.23539 -17.58211 -11.868398 -7.3351946 4.504087 -11.135099 -1.0831109 -9.187907 14.190361 -1.6503928 2.2117026 -10.491132 13.717397 -7.4495997 -10.0204525 -4.810294 5.4095917 1.4890761 5.074587 24.011103 -8.162116 -12.508125 13.093236 -6.071459 -7.184613 -3.467856 -8.079526 -4.9298267 17.00317 5.86816 4.6841846 -5.4062734 11.8911085 8.581169 16.077444 3.053496 12.553163 -2.2216988 9.197541 -13.396569 7.469214 0.6185219 6.9667506 11.184732	1-hexadecanoyl-2-(7Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 7Z-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
68540	0.6791623 7.2271867 -6.2275534 -1.8581792 2.420636 -5.2263207 -8.391697 1.7655622 -1.485303 4.3575726 4.248464 -9.861927 -0.7425667 1.2067139 -0.5158468 -3.1132007 1.9569993 -2.1941884 -12.447634 2.2592309 -1.7152747 -0.38144433 -2.5838661 -2.0531359 -1.974528 0.15787914 -2.791905 3.591622 -0.95832014 -5.654621 0.39617547 0.9415624 2.9068704 6.8947744 4.0977783 0.7817964 -3.1707866 2.8332303 4.9826374 -0.41373622 -3.4987597 1.2630298 -4.5481615 -2.4354815 -5.298486 -1.6138377 1.3606937 -3.553122 -1.4456999 2.2647958 1.9671748 -0.015573189 2.5241566 2.9635952 1.988653 1.7242229 -1.4380403 -3.2381418 -5.1059546 -4.779465 1.8076671 -1.1355423 3.2590876 2.076922 -4.479536 1.7866824 2.430379 6.0301895 -4.0367618 5.464857 3.5623407 1.1384053 -8.472942 -1.9507817 -1.9838527 -0.007649988 -1.5452232 2.3680604 6.275968 8.291468 -1.864989 -4.776427 -4.526913 5.656548 -0.632679 -1.4770968 0.6513601 3.362443 4.304455 -1.8124946 -3.6523457 -2.556656 -2.7087824 1.0033351 -2.977253 0.91299266 0.23480278 -3.4375062 -0.84627426 1.0655627 4.243005 -2.2287455 -6.2030144 -0.29652822 2.1812282 -1.6503832 4.9010267 1.0138946 0.06974073 1.1396624 -3.8544848 0.27697557 -2.7214735 -2.352768 8.847256 -2.7930727 4.0966444 1.4791783 1.9444468 4.1309924 3.459196 -4.5676208 -6.192828 0.42107463 1.8011699 -0.60130775 9.551207 4.1345897 -1.4535596 3.4854357 4.234833 0.11173883 -4.752473 5.9172144 6.6568146 -0.9815922 0.14990216 0.50365376 6.0263405 2.923282 0.87587136 -4.8858438 -0.10859561 2.184139 4.799394 -2.3958864 -4.7222714 7.62497 -8.706804 -0.09139295 5.7746463 -0.19749759 -6.097002 -0.94699794 -1.6976118 1.2545632 7.9035616 2.4843373 0.9208422 -3.478361 -1.5505514 -3.0654786 -5.0591264 -2.909919 4.0604167 -6.9613996 11.759534 4.4268136 -0.7195453 -2.5907907 -2.6565113 -1.927209 6.795045 -1.4738964 3.4929914 -2.0312848 3.0577056 -0.033280708 0.18472204 -2.6878939 1.2892282 -2.9463892 -0.59735256 -5.516257 6.2460694 1.2283708 -3.6105134 0.5793424 4.215702 -0.22779998 10.915912 1.5269096 -0.85847443 0.59719324 -6.486181 0.74675846 0.9326086 -3.44878 1.3183299 -2.6769755 0.13980147 -6.898548 1.9835917 4.052462 1.1358843 0.14227389 1.856492 -0.6218795 7.245941 3.3367355 -3.447192 8.056549 3.9740522 3.894996 3.9706328 4.13064 0.44128194 4.1962 -1.0220385 -0.13478003 1.4582253 -12.912555 -3.48419 2.222999 -6.9238 -0.75279176 1.7064173 -10.299486 0.07204509 -1.871018 0.3960492 5.0818777 -2.591115 -0.07978548 -0.6364773 5.833655 4.599088 -1.3691314 2.4238007 0.38153183 3.2114067 -4.9300537 -3.5005336 2.716384 -2.2715025 -4.016235 3.7706518 0.32310715 0.73317873 0.2896042 3.24698 0.59929067 1.2572244 4.6256256 -0.3291785 5.3357654 2.321569 -6.4417906 2.4994707 -4.2190995 0.5537027 -3.0690594 -1.453159 2.7225618 0.48156685 0.32567313 -0.78307545 5.1803656 0.21124993 2.9237885 -1.9523894 2.431716 4.6049423 2.6947508 6.5041246 -4.6364975 3.9877627 0.56887937 -2.2517948 0.90829015 -1.7187988 -6.1062665 0.26577193 0.8152219 1.5349295 -4.0384035 2.868569 -1.13213 -2.6235929 -6.2315593 3.0380888 -3.6679556 2.7156336 -3.7724586 1.1067019 -6.006877 1.5894088 4.761472 -0.48181987 0.32517493	Amiloride hydrochloride dihydrate is a hydrate that is the dihydrate of amiloride hydrochloride. It has a role as a diuretic and a sodium channel blocker. It contains an amiloride hydrochloride.
138756157	2.9625828 4.1856284 1.1778772 -5.37348 -1.0337659 -4.976972 -2.2029274 4.29508 -5.470662 5.0258274 6.4158406 -6.8288236 3.4563074 -1.0465423 0.28100765 -5.1355596 2.3105023 3.6297143 -9.339585 1.4583759 -3.5498075 -3.5954792 -0.53506494 -10.424483 -3.6755247 5.616746 2.3726568 9.681447 -5.4523745 -6.4495974 -1.616746 -3.618417 -0.4257266 6.162267 7.545687 5.5274496 -2.6251836 9.600077 0.19908991 6.389107 -1.301289 -5.5893626 0.18080145 -2.0206923 -8.218809 1.5470763 -1.5199921 1.83963 -1.4591805 3.2722564 5.789094 3.2072163 4.6748743 5.519244 3.0537145 -4.0086703 -0.48165193 -0.79754424 1.2787395 -3.4595895 0.19870608 -8.315373 -0.0116328 10.242663 2.9008787 0.6733298 0.36333132 -0.5699875 4.529735 -4.003386 2.6553926 0.07853619 -5.8775883 3.4720213 -2.1972954 -0.3502328 -3.4249952 5.5681877 1.5211155 2.5661666 -4.819389 -1.9678979 0.3697318 7.5018477 1.5931196 -0.9972964 -0.33729947 1.7869949 8.929787 -4.688337 2.143303 5.0116744 5.671156 0.046591192 -0.0007243082 -0.7749207 1.3927364 -1.1921787 2.457981 4.2375274 4.214556 1.9609687 -5.064687 -1.5818193 -6.1261725 5.0938888 0.099182084 0.54349214 3.1746924 7.108759 -3.8032312 4.1697283 -8.068852 -2.9018924 -0.7222191 -0.112076424 -2.010891 4.147668 4.5785074 8.399142 9.240383 1.7746195 -2.0735173 -0.5202322 3.7758024 -12.820586 6.1513224 8.373037 -0.8781176 5.9991097 8.446933 -5.6031775 -4.3026614 3.307622 6.283312 -2.6775506 2.686772 1.8127067 12.719179 1.96691 -5.172567 1.6390116 1.3674672 5.155317 9.390052 -13.750045 -5.512099 8.241302 -6.4744406 0.8269899 0.96133995 -0.93722475 -7.397152 2.9171107 -2.4087548 2.4170218 3.7469134 8.998047 12.734599 -1.5644732 -10.363423 3.7254722 -3.045157 -5.285189 6.2260895 -0.3152085 5.694643 9.127018 -4.6887703 5.2875876 2.5211627 7.6142864 -0.8527653 2.5552294 -2.2281275 0.68219906 11.913258 4.2701573 -8.061207 -8.092821 2.1799335 0.38698614 -5.6608534 0.56507504 5.9460077 4.1601 -4.7521224 0.4098795 3.074341 6.5022125 3.3974302 10.831742 -0.104244776 -1.695331 0.6754007 3.3901339 4.5340405 4.3621845 5.551867 1.4088626 -4.202127 0.28139204 2.9252667 3.2340708 0.76939124 -6.023557 1.3569156 -1.2899555 1.8723227 0.3967706 -2.9062588 1.7421154 4.6782455 -8.226764 3.6280208 -2.743339 -4.850127 -2.9986823 7.9388433 -2.1197894 -2.1497505 6.5333047 -5.1197805 4.7618127 -14.315752 2.7652793 -4.5300436 1.6075933 -4.3055573 5.691162 1.7408934 2.1609192 -3.3411844 -4.3872857 0.73122793 -0.0102832075 7.955352 -1.4377868 -4.879077 -2.5390952 -1.6670727 -1.9212269 1.3435552 -1.9504133 0.7130295 2.4324791 0.8640592 -1.5790979 -4.133111 6.204675 6.1058936 -0.010191783 -1.4237524 1.8934416 1.6425499 -2.451861 6.8193197 -4.388325 -6.10801 -4.3843446 1.6119512 -6.0207877 -2.2009733 -3.1346438 3.0725803 1.1541471 3.7882533 -4.848891 6.520864 -3.3021748 -5.338552 -2.329571 2.6487105 3.295534 -0.13433892 8.914214 -2.9971056 -0.8438761 4.4510083 -4.249954 -6.1483483 2.3871381 -2.5762117 -1.8761402 6.5752254 3.0764678 0.64338124 -0.929773 6.4443364 5.308571 7.3854117 1.4748186 4.6928267 -0.22450423 2.2188234 -4.604828 3.7536247 0.98922426 5.233979 4.297976	(9Z,11E)-9-hydroperoxyoctadeca-9,11-dienoic acid is a hydroperoxy fatty acid that is (9E,11E)-octadeca-9,11-dienoic acid carrying a hydroperoxy group at position 9. It is a lipid hydroperoxide, a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from a 9E,11E-octadecadienoic acid.
101280136	-3.361628 7.666495 2.6368694 -1.717036 -0.08219802 -14.002255 -0.8538151 -0.71154666 7.749805 4.970652 -2.1241055 -4.15487 -7.4308195 8.456009 3.8741603 1.1161441 5.483896 -5.8918753 -17.586727 8.936556 -4.823998 -13.176905 -7.3824973 -4.497696 -6.546379 4.3558493 3.208416 4.7785106 2.245641 -4.425864 1.7568802 -1.9715571 2.9508898 6.8543553 13.147454 1.6415788 -2.7174911 6.8726807 0.3092334 1.2653773 -9.441685 0.27902737 0.66660166 0.80846924 -2.3376331 -0.21009883 0.4889801 4.7654557 -1.6879787 16.481802 6.2386823 -2.224436 8.229491 -1.4821689 10.526118 0.31053782 -3.3722692 7.069701 -2.2393785 -1.6156058 4.403924 -7.2292056 1.1245139 3.734718 -3.6691597 -0.43482417 1.5212021 5.2466354 -3.5440183 -7.266946 0.6304126 5.0078707 -6.319888 1.6523293 0.6684828 -5.3280935 -9.815885 9.369698 0.22101474 1.2384565 -4.9005795 -6.366418 -2.1212344 1.5202092 2.9625673 -1.5256546 8.982804 0.4108784 7.4649916 -3.1963031 -0.0005178824 -1.0997458 0.66350406 1.3393066 -0.34607977 -1.5869052 5.4613714 4.5317187 -2.2309222 -3.298295 7.366436 -1.2148371 -11.7312765 -0.7402526 9.148173 1.3737686 -0.42648205 3.8072557 1.3447993 1.9127258 -5.8557987 3.2448967 3.9168625 -3.2778263 11.39623 -9.09735 -1.8532468 4.6374555 7.05189 6.1858587 7.1474643 0.9869462 -9.759858 -2.8984356 3.9081352 -12.205131 10.920641 6.514357 -10.077655 7.1496243 1.5394875 5.6812706 -8.992925 8.4774475 17.620274 4.3980365 4.8148055 -3.9728065 13.361367 10.644997 -5.8713956 1.6534042 3.3037589 1.995002 15.61985 -6.0958695 -6.960865 10.657958 -10.318131 3.3536303 8.795164 1.2941235 -9.929901 3.3476539 -0.042398475 3.13824 15.966453 6.0909257 13.595943 -5.0409327 -12.832295 2.1078134 -5.453641 -1.3459046 3.1643736 -2.2408414 20.202896 3.6757207 -7.897889 -0.1853985 5.55373 7.4862514 6.617347 -1.5854864 -1.3392079 0.77881444 7.2406883 9.3116 -2.349638 1.0680087 -6.6334887 0.16662745 -8.6406145 -0.34602496 0.6501773 -5.543541 3.5644615 -5.3315163 1.4604591 -0.3873915 6.251369 4.9717975 1.7448425 4.587371 -0.37493497 6.7432427 2.2978652 1.2212424 1.7241393 1.4097719 2.4342208 -3.0103276 4.598294 8.911064 3.0545094 0.42731926 -0.56135464 0.052798506 2.5884142 6.7030196 2.9937148 1.8278855 -3.8380141 -2.7336726 -3.6462314 4.4606056 -3.6262753 1.8333641 4.4884067 -6.9977183 -0.77398264 -3.1839452 -0.740407 8.173143 -2.3583245 -8.8528 -6.164496 1.7605942 3.1589055 -0.06655732 1.6662785 1.0379105 2.581185 1.98816 -2.9310296 -0.53707343 7.006304 0.21000361 -7.491578 -3.5559716 -5.096182 -3.2958062 -3.3929217 -0.2677247 7.4761314 1.3450994 -0.6083958 -3.2408323 -1.2240434 -2.55077 3.3700688 3.2827988 -5.689098 6.1979136 6.3221025 4.5575194 1.9389057 -11.10966 -4.8590107 4.1763277 -6.344435 -3.5633993 0.8326262 0.06772964 -0.51696515 -2.1960669 6.462738 1.9911733 5.6021113 -0.7806516 -0.25595722 1.8577988 -1.3792524 1.6131217 10.399516 10.047201 -0.69406354 -4.3179555 5.5432587 3.760462 -0.4729359 -2.442265 1.449391 -0.71612513 7.968851 -7.752337 -5.41364 -2.6845098 7.689157 4.547183 0.66392076 -4.9264145 14.071902 -0.2576576 1.872841 -12.466616 1.8850517 -3.6993952 6.988521 4.0676966	Validoxylamine B is an amino cyclitol that is (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol in which one of the hydrogens attached to the nitrogen is replaced by a (1R,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-(hydroxymethyl)cyclohexyl group. It is an amino cyclitol and a secondary amino compound. It is a conjugate acid of a validoxylamine B(1+).
445969	-1.2849977 3.6863308 1.9472746 -2.5829377 -1.7841566 -4.256046 -1.5465889 0.76953965 -0.31397432 0.9853604 2.037883 -3.407112 -1.9909533 1.0763354 -0.2731114 0.26085985 -0.20946103 -1.3228743 -5.7317634 2.2631888 -2.9459476 -2.945492 -1.6620789 -2.6942897 -0.92718416 1.1977866 0.908961 1.2162163 -0.6256237 -3.2440214 1.0753297 -2.5564334 -1.4640231 1.9403318 3.2448382 2.3091276 -1.7104182 3.2487776 -1.6049054 0.6799583 -1.7832907 -1.0314147 -0.6674644 -1.230019 -1.7753956 0.76474375 -0.12811983 2.938325 -1.0565817 4.79674 2.167081 0.5050003 1.7551843 0.97838783 1.5504595 -0.1477747 1.9983305 2.0992503 -1.2505645 -1.8866096 0.031478614 -3.075585 3.0853944 3.04952 -1.0996336 -0.27943707 2.3685346 0.334219 -1.3753133 0.46459284 0.09271604 2.5486555 -1.2442683 0.27260455 -1.82577 -0.23863849 -1.5488777 2.1192398 0.39217708 0.5381982 -2.3010032 -1.752709 0.118711144 1.2046099 1.9845403 -1.8267028 2.757416 2.296182 4.5442758 -0.030946106 -0.029221177 -2.137207 -0.36733043 0.41340142 1.77256 2.6773129 -0.2047442 1.6260744 -1.4031719 0.060796276 2.148536 0.20350137 -2.5923886 -2.4940286 0.4253843 -1.6768374 -2.1015735 3.8571198 0.32696915 0.3437062 -1.3764114 -1.7689245 -1.605537 -1.5500562 2.5982351 -1.8090843 -2.5446877 1.651438 1.4382429 2.3517654 1.5267994 2.1764293 -3.9095457 0.06691831 0.30533397 -1.177282 2.307945 3.8427548 -1.857286 1.0322564 1.264906 1.821572 -2.206592 2.018616 4.016223 -0.48754022 -0.80263597 0.09095083 6.2439523 0.37578404 -2.7160053 -0.22395533 0.970413 2.0639617 4.8295584 -4.055837 -0.84137344 2.9051213 -1.7788895 1.4209099 0.97471285 0.43713468 -4.3925967 1.2608638 0.43253842 0.7563752 3.0458112 2.9964976 4.4772577 -1.2160109 -2.5584254 -0.46427336 -1.1860428 -1.7584667 1.1771563 0.39199677 5.0630846 -0.57682586 -0.6241662 3.096258 0.8266941 3.3523667 1.5688119 -1.7441998 -2.05208 0.8855321 4.926346 4.676488 -2.1642542 -3.1950839 -1.8957217 -1.3233442 -3.3335867 1.9617547 1.7597609 -0.4265883 1.5253028 0.1421252 2.09797 1.4325398 1.9225892 2.7509427 -0.37205315 -0.3355152 0.9443228 1.7174597 1.3241686 1.3130068 -0.093160234 -0.5070003 0.5974416 0.9546766 2.1833494 1.7385509 2.3105578 -0.8968241 -1.6640317 -0.344759 0.20935118 0.90511656 2.255342 -0.26517218 -0.34750357 0.26628017 -1.1676532 1.8782988 -1.5611601 0.5944143 2.932773 -2.1495943 -0.5523487 0.35249904 0.6015906 3.092577 -3.046604 -0.7641783 -1.6588484 2.0878472 -1.6153684 1.6538033 0.8839798 0.71796954 -0.8435726 0.21410114 1.3978524 -2.1234405 1.6161144 0.9330792 -3.5298305 -1.4575012 -0.18208797 -1.1421727 0.78698575 -1.2596941 4.495489 1.1644307 -2.0424109 -0.88096166 -0.67589676 1.5581962 2.7047265 1.3922471 -0.023414984 1.7632425 1.1884582 -2.4286976 1.1306245 -2.293632 -1.4104682 1.2713605 0.34180138 -2.0895796 0.81466925 0.048284374 0.49327224 0.5372637 1.6817814 0.05402407 2.6828654 -2.1948435 1.350312 0.34499925 -2.7220864 -0.907594 4.3337994 4.6228156 -0.99201703 -2.6713169 0.8478971 0.6241505 -0.77205473 1.0269188 0.5516692 0.12243339 4.3828707 -1.15708 -1.2003423 0.74714017 3.7557983 1.1020054 1.8027229 -1.2545487 4.4802003 -3.34479 -0.15314837 -4.308529 -1.9239751 -0.23987712 1.9267389 1.9464723	L-threitol is the L-enantiomer of threitol. It has a role as an algal metabolite. It is an enantiomer of a D-threitol.
11954134	-2.188018 3.0292058 -2.6971698 -1.9271219 1.8393234 -5.194934 -7.3784513 2.08631 -1.1544056 -0.6551244 5.7966785 -5.4616585 -0.6956029 7.258412 4.07565 -0.064485565 3.84673 0.23504958 -10.670278 3.803865 -4.755328 -3.7119935 1.3670567 -4.388968 2.0391362 -0.18395188 -1.8206321 6.179019 -0.95766777 -2.5103261 -2.1309624 -2.2083764 5.7425256 3.4773996 -0.19915837 4.475559 2.069068 1.4101218 1.5017838 -1.4709036 -1.9234726 -0.84794754 0.591771 -6.075231 0.77561057 -1.9785047 7.2953377 -5.1235795 0.2971001 4.618625 3.9431212 0.7796569 4.7567077 3.2462301 -0.57228506 2.4785967 -5.855 -4.2408285 -4.335778 -0.50337017 -1.135637 0.03967137 -0.567239 1.8540612 -1.0357565 1.0419034 0.7406504 3.1639872 -1.2842643 3.1825044 2.188385 0.9271948 0.7541577 -0.31141156 -2.110764 -2.2502432 -2.3292856 7.1318045 7.608241 6.524823 2.146347 -3.6537256 0.53468907 -1.4090908 -0.7750243 -0.57053465 -0.53276026 -0.31046474 7.2052226 -1.4404582 -0.38586923 -6.1328163 -0.26928717 1.1711699 1.5615966 1.969822 -1.6869681 1.4741647 -5.766002 0.6649786 -0.1363057 -4.217654 -5.991962 -1.9190692 3.7508655 1.4337736 0.42962718 -2.0954437 2.2682493 -0.9245811 -3.2840235 -2.9052632 -2.3416436 -1.6308786 5.6010704 -3.6805418 1.8944361 0.10351848 0.46576247 5.2950344 2.992208 -2.3235264 -4.848239 -2.354176 5.2789497 -3.653361 2.8588824 3.4217577 -2.2560277 1.2148445 2.520036 -0.032815762 -6.6838894 3.4334993 7.2691493 4.341411 -2.4207218 -4.3418913 1.5979276 5.0177236 -0.8294265 -1.8144081 -0.081039526 3.070007 7.1168756 -5.8230577 -1.2929767 2.187037 -6.007011 -0.9039866 6.5542502 -2.8916452 -8.771684 1.6722637 -1.1630255 0.7419356 5.081457 -0.03946062 -2.4994092 -5.656261 0.04239738 -0.45983303 -2.6723242 -3.2856898 5.7879167 -3.1359243 9.892096 3.7265987 -2.8449242 -2.9814725 -1.499923 1.0118083 5.9225993 -2.8305016 2.6235397 -2.2666302 2.9388418 -2.9303827 -3.608414 1.6305441 4.881391 -0.6650541 -5.4109907 -2.7280383 3.6111693 0.14054482 -6.138842 3.0371778 -0.8861732 -0.046453744 7.054885 -1.1114718 -1.136903 -0.45262736 -5.6251063 -1.8455503 2.8889582 -2.8683455 -2.5703542 -2.5281303 2.4766576 -8.086344 2.31893 1.7339808 0.087719716 0.32747865 -1.6282555 -1.8098325 4.5017557 0.3782923 -4.2776494 6.20187 1.657157 0.34090254 3.9304972 1.0942137 -1.8186084 2.2759793 -3.195371 -2.2524338 3.0685217 -8.430508 -4.535566 -3.1993594 -3.3862107 -0.5097194 6.03147 -5.653548 3.3635535 -3.9301467 4.678093 7.4520206 3.5048969 -0.33679634 -3.2808657 -0.36102855 -0.3332599 1.6397582 -1.4062635 0.5883652 0.9779192 -6.2565465 -3.1421702 2.013728 -0.58275616 -1.3206381 4.427956 0.69834954 -4.314973 0.9643911 1.0565296 4.3175993 3.7925308 -1.6032859 -4.41547 -1.8490487 3.2195566 -2.4389875 1.661198 -6.5641394 0.2789732 -1.3945893 -3.4700177 5.0252967 -6.5008454 -1.0788664 -2.1937404 0.17095183 1.1314328 4.730658 3.9254572 -3.7788455 -0.18518421 8.172834 9.239694 -3.8345032 3.3068845 6.0098953 -0.5434037 -0.4779132 -8.093057 -6.1689305 -3.781936 5.788286 1.9322872 -1.5836798 3.073693 -0.9370182 4.6950817 -0.28367615 0.5986729 2.5577478 4.054667 -3.5567644 3.5416155 -0.71025014 1.9478933 1.551572 1.0376021 1.874471	9-hydroxy-2,6-dichlorodibenzofuran is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 1 and chloro groups at positions 4 and 8 respectively. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.
433294	0.13503225 0.13639113 0.03399383 -0.06593469 0.1816061 0.29936832 -0.23409402 -0.083772644 -0.13258481 0.115489244 0.6816064 -0.5312259 -0.5374014 0.58870816 0.41007668 -0.36756736 0.05577047 -0.02159889 -0.50641537 0.1895121 -0.15894686 0.10834951 -0.000887244 0.40322182 0.3665653 0.04007837 -0.55334735 -0.16095741 -0.014346242 -0.34689432 0.18495844 -0.39985785 0.068078384 -0.023385014 0.1112537 -0.42766398 -0.18756971 0.44551298 0.039571557 -0.023084268 -0.32462326 -0.14986652 -0.4733146 -0.1434627 0.22022258 0.4734705 0.5204083 -0.44947517 -0.0892607 -0.0006206073 0.24140123 -0.11871368 0.31112078 0.06487054 0.16866268 0.24536464 -0.37474138 0.031273834 -0.4530215 -0.001832664 0.36190218 -0.20379415 -0.02576036 -0.116775356 0.04861682 0.15162852 -0.00733456 0.28961134 -0.40623242 0.33938056 -0.0009419918 -0.36866814 -0.2650504 -0.12462877 0.00033655763 -0.2600879 -0.0892855 0.2146239 0.5854585 0.268492 0.08954474 -0.1713813 -0.5960408 0.24368867 -0.13586983 -0.30783755 -0.005760886 0.14255683 0.41500086 0.34202182 0.077860266 -0.5368678 -0.24872214 -0.035158403 -0.23376751 0.37137175 0.3798241 0.091985494 0.13080437 0.038613096 0.260563 -0.28200895 -0.3949914 0.1651695 -0.0021529198 -0.18355511 0.14310484 0.10567576 0.40211648 -0.21396272 -0.5457785 0.36336523 0.2796209 0.21482082 0.61730987 0.21872874 -0.03195414 -0.5498005 -0.19630754 0.25153357 0.47065634 -0.23469591 -0.24541122 -0.03537108 0.13295385 -0.19918194 0.305679 0.09342631 0.065484084 0.2648507 -0.19670902 -0.09358016 -0.05241362 0.021667978 0.08258133 0.05622171 0.5607956 -0.31134987 0.020934418 -0.054111436 -0.43102473 -0.04525426 0.07149283 -0.24140573 0.35092568 0.444129 0.043563455 0.18745068 -0.02142831 -0.12725902 0.2219169 -0.2290987 -0.5870289 -0.20788375 -0.41490114 0.1806936 0.22627398 -0.05499643 -0.14348477 0.10855259 0.4364325 0.038790338 -0.33337337 0.052569777 0.5053294 -0.1312634 0.29394943 0.1951472 -0.00015106052 0.042629823 0.43196282 0.24043548 0.104886726 0.21646793 0.059647813 0.3996128 0.2716779 0.082390085 -0.05375684 -0.18581367 -0.21301207 0.09637761 -0.012675015 -0.6126401 -0.082164094 -0.1372901 -0.46599397 0.55531824 0.3664028 0.015701745 0.3595689 0.63158625 -0.1604369 0.29898617 -0.49397957 -0.3492609 0.27551663 0.04885872 -0.12144797 0.14329706 -0.016665004 -0.6335988 0.27148786 0.4001822 0.043505974 -0.0697525 0.013500631 0.2468232 0.32137752 0.5773482 -0.491758 0.25233155 0.049575202 0.21720454 0.0071792416 0.014782622 0.021623865 0.3809924 -0.068180725 0.018206019 -0.0062893964 -0.6334546 0.02457168 -0.3805313 -0.028783418 -0.32719183 0.33732253 -0.4806502 0.40162382 0.0018908642 0.44163725 0.48988622 0.07654406 0.39591244 -0.0016307272 0.029169135 -0.03478244 0.23965612 -0.020212092 0.042929627 0.35749477 -0.67180717 -0.3924814 0.06803424 -0.14651479 -0.04489576 0.45966515 0.17275465 -0.31260255 -0.11532932 -0.24535246 0.5366962 0.44803834 0.48314092 0.07486692 0.18903708 0.028676488 -0.13185878 0.21868584 -0.34055525 0.31936324 0.0789649 0.19426656 0.085569255 0.07698335 -0.10927488 -0.48537362 0.022871636 0.18502538 0.47180974 0.45266336 -0.3456008 0.15151264 0.78623295 0.4258086 -0.3205947 0.32474074 0.030924637 -0.049904924 -0.14978974 -0.110710114 -0.49995175 -0.4482535 0.3075082 0.60402143 -0.21807772 0.30791584 -0.18571407 -0.068172574 0.15923446 0.3734818 -0.2328662 0.3281526 -0.64103496 0.16323894 -0.30177423 -0.45404333 -0.067259625 0.41710117 -0.24877878	Lithium chloride is a metal chloride salt with a Li(+) counterion. It has a role as an antimanic drug. It is an inorganic chloride and a lithium salt.
98312	-2.520561 7.1707115 -4.510208 -3.632789 -1.6984872 -10.721616 -6.869691 8.049416 0.61762583 1.1708953 6.2509937 -13.296544 -0.35879654 11.6062155 3.3932188 -4.821375 4.0960703 1.073174 -16.624348 7.036319 -7.979551 -7.5189996 -1.607716 -9.015816 -0.51962966 -0.91703373 -1.2535474 7.3254085 -4.7859473 -7.446435 -1.1100019 -2.7597208 6.2938757 7.43783 3.319868 8.457209 1.3511084 4.757638 3.6537993 3.1174605 -1.5508438 3.1502776 -3.106994 -7.0710216 -3.9227028 0.06759732 8.098636 -1.5915245 -1.081119 6.910993 9.880991 -0.031080887 1.4980993 7.8597913 0.32350108 -1.7662959 -3.8108163 -7.194298 -4.3652053 -1.4017518 -2.6121151 -4.0886846 0.61620504 3.1571057 -6.1787467 3.6262696 2.5742645 7.39718 -0.59040403 5.1176324 4.2793174 1.0368788 -6.1192904 -1.4793901 -4.5750017 -2.3290439 -8.925286 9.511605 8.603383 11.5647135 -2.6386836 -8.227618 2.3997126 4.784746 1.140392 -2.6230292 -0.8006401 1.7685819 8.174908 -4.9020987 -2.9587793 -5.6529517 -0.48116288 1.9616833 0.33149174 1.3844908 1.4942203 -2.3308792 -6.6810894 0.124757476 -2.3919258 -5.409076 -9.029522 -3.731147 4.651635 -1.598427 1.357886 -2.3219993 -0.049544036 1.9966285 -3.951789 -3.459779 -6.4913507 -1.9699681 8.674477 -3.62284 4.4485517 2.0398934 6.0773034 10.321817 4.7139564 -1.357342 -10.03909 -6.019675 7.9094687 -5.579981 12.054609 8.757801 -3.6038742 2.116543 8.630314 2.706759 -11.500525 5.203853 14.574273 3.9501066 -2.4787376 -3.9229562 9.035504 11.141214 -2.618568 -5.179256 -2.1877987 9.569734 14.346052 -7.3524466 -3.0749307 5.0639563 -7.740382 -0.17054932 9.4786825 -2.7871583 -18.106773 1.4011177 -3.27209 0.38651305 10.667853 2.3628585 1.7712913 -9.688118 -4.456203 0.75376934 -5.4825726 -4.9192934 9.436063 -10.054519 15.000845 6.2671356 -5.016136 -3.8452618 -1.4381603 1.0791866 9.725675 -2.985547 2.4075172 -1.0353026 10.116347 3.0802822 -3.857892 -0.036560416 8.105202 -5.662265 -9.045983 -2.349202 6.239047 -1.1212763 -8.89246 4.670461 2.4418643 0.28577414 10.766408 1.0254748 0.9104394 -2.4512644 -8.40395 -1.0207864 3.2784588 -1.3227834 -2.0404909 -4.001495 -3.8403194 -9.513774 0.6557002 5.5879583 -1.5530015 2.6834764 3.9631026 -4.259631 9.11567 4.3274155 -0.7081528 8.648465 3.152036 4.6161866 8.30431 3.391838 -3.2743766 4.588671 0.21670555 -2.9584367 -0.22724824 -8.528283 -9.830771 -1.3075706 -11.792192 -0.31726623 5.974367 -4.0925817 1.2338223 -5.0962634 2.6286201 12.646949 -0.4396769 -4.435138 -2.7889833 0.057213396 2.0316944 0.34685066 1.0429854 -1.848647 1.8998843 -9.007886 -7.722517 0.28264636 1.1743485 -6.0659447 5.9276576 1.3090646 -5.953736 1.245653 7.926453 6.376277 3.9995599 0.22432727 -7.004691 0.9101703 7.076745 -8.329457 4.2270074 -8.785014 -0.20250265 -8.079904 -6.536523 5.4818306 -8.366242 0.71639806 0.5192411 0.7044769 3.03047 3.3142107 4.372391 -1.0773717 2.4773932 13.3406105 12.385776 -3.1330569 3.931022 3.0549307 -1.4100506 -3.6410499 -10.247342 -6.992643 -2.5709634 7.043363 6.1543946 -4.4956822 3.4563465 0.40809363 7.3952084 -1.5324593 4.9477034 -1.662897 8.112912 -5.693823 1.3289361 -5.5468855 2.479765 -0.6960188 2.509237 6.068942	Xanthommatin is an ommochrome that consists of a pyrido[3,2-a]phenoxazine ring system bearing hydroxy, carboxy, oxo and 3-amino-3-carboxypropanoyl substituents at positions 1, 3, 5 and 11 respectively. The parent of the class of xanthommatins. It is a conjugate acid of a xanthommatin(1-).
1163034	-2.054856 8.512182 -5.5942273 -2.0493054 0.5142766 -11.283929 -11.086449 5.860178 -3.0817146 7.6554155 4.873405 -7.7856226 0.7292473 8.783902 4.5811086 -1.574972 5.008491 2.3099546 -12.939044 6.1768193 -8.071262 -4.4827704 -3.7943473 -6.8763843 -0.031507 -1.9858192 -0.20734772 10.522753 -2.7699244 -8.759189 -1.2998654 -3.0345998 4.3619103 5.8379765 2.5119464 4.087033 4.221028 3.7193508 -0.41226047 0.80489266 -4.577366 5.298716 5.4674807 -2.6736407 -3.9819386 -5.7201576 9.923109 -4.9570475 -2.0427158 4.2597003 11.3444 -1.122715 6.927803 2.305542 -0.5360944 -2.4410782 -4.6105595 -6.097887 -6.2851663 -0.34755832 2.4633477 -0.5150383 -2.1009407 3.0428772 -4.1787066 2.772669 0.5314168 3.6794102 -0.47926065 2.6337752 -0.759925 4.195879 -4.5808635 1.8459028 -1.4157485 -1.7095773 -5.948879 7.373372 7.5438747 10.219293 0.51449823 -4.6417007 3.470617 3.3876846 -3.0342426 -3.7614226 4.567902 -3.2375007 9.881459 -5.8205495 -1.1779866 -6.683799 -0.30559087 3.2237911 -2.4515338 1.2420926 -0.22545806 -1.5120947 -8.684695 -2.7969275 -4.908826 -3.8701606 -10.156048 -2.048572 9.010692 0.2135124 0.5677853 -7.1676216 -2.3867533 5.846011 -3.9061174 -5.9879465 -4.7206264 -3.6166842 9.71632 -5.5832114 5.8198447 4.0210333 4.9175615 6.321042 0.8798274 -4.6699557 -7.675475 -3.1035707 12.009086 -8.182512 12.969048 7.280287 -0.5070824 4.532124 9.06398 3.7162566 -10.867983 5.678915 10.738894 3.0572124 -1.5889934 -4.830541 -0.29928014 9.489971 0.29061884 -2.640376 0.087959975 5.871935 13.155259 -4.3923383 -2.9660401 5.4822145 -10.07584 0.39908212 13.192992 -7.6969056 -15.916631 2.0670424 -1.770011 -3.7620978 6.747039 0.10500358 1.9735014 -8.76929 -4.419302 -1.0989994 -10.105364 -3.1072927 4.3829103 -8.039844 16.601065 7.087747 -8.609949 -7.56234 -2.5820994 -2.726272 10.7640705 -0.84805614 4.4333105 -5.930363 3.2631702 1.2189771 -4.8748326 3.9125826 9.537817 0.63505965 -5.5769377 -2.8460956 5.3924417 -1.4776381 -9.881968 4.018482 -2.4374251 -0.49456817 11.968285 -3.3363383 -0.8169028 -2.1760683 -6.659838 -1.1820171 4.203443 0.01750268 -0.38172382 1.6022701 1.7542156 -15.249495 1.4514741 6.219123 2.6673656 5.252678 4.2663035 -6.2854958 9.249844 5.191974 1.1149216 9.11212 4.227427 4.271896 4.7147894 4.865892 -3.680511 2.0925336 -3.1529126 -6.366752 4.2959356 -14.769339 -9.193426 -3.8278093 -9.942147 -1.1251256 5.9053354 -5.7099366 1.4119389 -3.941423 3.023893 11.143667 4.374651 -2.7968643 -3.7277029 2.7925816 -0.60927653 0.38615087 0.62980837 -3.0440602 -1.481761 -9.492287 -7.9244685 0.44069874 -2.303194 -5.027687 4.783469 0.4939205 -9.384624 -1.5579776 6.854195 9.278194 4.8836846 -1.3214623 -6.1564517 3.4524028 6.9396577 -6.7961087 -0.034692153 -6.5177574 -3.376808 -3.5327706 -8.269377 2.9307218 -11.251095 -2.6369176 -2.9330904 0.4283342 1.9151812 7.0496345 3.6174326 -3.442945 0.7982408 9.250616 14.781389 -8.220445 3.5807638 5.212926 -2.528949 -1.4732393 -11.806617 -9.356142 -4.340623 9.561487 3.9145904 -5.8498073 1.975703 -1.4275266 5.1850224 -0.6965752 1.082989 -0.428052 11.103712 -4.228865 1.5652554 -8.53733 5.348589 0.95066106 -0.71483356 6.336865	IWR-1-exo is a dicarboximide having an exo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group. It is a weak axin stabilizer, an analogue of IWR-1-endo. It has a role as an axin stabilizer. It is a dicarboximide and a bridged compound.
86290102	0.06528595 5.4358463 -3.416295 -3.7147164 0.85030794 -5.3809166 -5.668093 5.175696 -2.8736994 4.8644204 7.2695975 -6.7962832 0.6514535 6.229316 3.915664 -4.9574594 1.4212592 -0.36508685 -9.973982 5.6007304 -6.0742664 -2.4274197 -2.5379758 -4.4993024 -0.3507251 0.8887909 -0.7782928 5.768917 -3.5064635 -8.606887 -1.2326717 -0.03693391 0.25000644 6.581277 0.6278004 5.492006 2.0408785 6.1048574 -0.65037346 -0.0059799403 -1.9793817 2.1176734 5.1849546 -1.8832873 -5.1859536 0.47023928 7.2857037 -4.0282106 -1.4921103 3.8689303 5.2596097 0.012397036 4.752103 3.6881511 -0.6844331 0.594839 -1.9160223 -4.0327625 -4.1789527 -1.05533 0.33736256 -1.720374 2.1723208 2.6400113 -5.7023416 2.2585645 -1.3906846 0.21801098 0.50298905 1.9149871 0.9408082 1.2002596 -3.1585073 -0.49030012 -3.5834694 -0.9406008 -4.0827484 4.664468 7.3104706 7.7510796 2.2411516 -2.2975066 2.8420358 2.8387322 -1.9041404 -1.2689596 1.9602814 1.8952618 6.5716534 -2.4419928 -2.486237 -2.8437698 -0.97470057 1.7236463 -0.17150936 2.8143709 2.174296 -0.6131163 -2.885595 1.1772693 -5.245198 -3.6190844 -5.6357603 -0.37276036 1.5651295 0.03927836 -0.02871652 -5.175226 0.5840943 4.118291 -5.781007 -2.1771288 -3.8734932 -4.376207 3.7465875 -1.4456638 4.6873913 4.3780155 -1.5943195 7.2428584 3.8721902 -0.6805621 -5.529456 -3.866154 5.9998264 -6.678948 7.9609413 2.6466842 2.4787855 4.442224 7.3769975 -0.2332415 -7.2437515 4.9285297 5.704107 1.4792503 2.332368 -3.1013594 4.6386585 5.2792516 -3.068831 0.9856441 -1.0221108 0.47513327 10.457621 -6.708008 -3.0961251 5.6571507 -5.0971527 1.3220621 7.8763638 -5.440971 -7.1434193 -0.09693397 -1.8509022 -1.0662018 3.9128883 1.1685321 3.1127906 -5.5800996 -2.180895 -1.6169956 -9.166573 -0.9275084 2.5474787 -4.7966776 10.227151 5.360891 -4.4513507 0.31438828 2.3374286 -1.667581 7.5261126 0.85238016 2.3275676 -3.291486 7.210334 3.8780737 -4.7073774 -0.80048066 5.732588 3.0525575 -3.70064 0.5473779 3.8373563 2.4004886 -5.5644026 4.8737974 -2.2215843 0.21845978 8.704455 1.5457077 0.13368382 -1.5819879 -1.8558557 -3.7262318 1.575755 -0.07191461 -0.6417891 -0.7020172 -0.73335123 -8.875877 2.5356028 3.9870358 0.7868388 2.5869343 1.5819963 -1.0784371 5.3342743 6.032171 -1.5284486 6.5232096 3.3063207 3.952369 4.0697117 1.434206 -2.7025802 3.81451 -1.2821599 -3.1257155 -0.25247687 -7.349363 -7.7279024 -0.73982453 -6.9653144 -1.5383226 4.961748 -0.6207135 1.5162337 -2.8263502 3.281234 10.054214 -0.28855273 -1.4223313 -1.7412316 1.5303867 -0.32184565 1.7838835 -1.5963609 -0.62336576 1.8379452 -3.962092 -4.7180986 0.52728283 -2.9680624 -2.7719064 5.34167 -0.19114141 -6.721194 0.80501705 2.1252768 5.3107867 5.8983884 -1.0614502 -3.9195542 -0.1604618 2.683386 -3.1944575 -1.0028682 -5.473286 1.3382747 -1.134684 -2.5638466 3.8512297 -3.5608552 -1.7930516 -0.9481847 -0.30138484 -0.25787202 4.85867 0.19113676 -1.0373623 2.3837972 5.861822 10.660915 -5.3104143 1.6934309 1.6227283 0.7765697 -2.0008368 -5.6954184 -5.7396517 -3.3808067 6.224935 6.110858 -3.715551 5.3563037 -1.1895826 4.8750834 1.0870112 4.9775047 -1.0854217 7.1026626 -5.086679 0.4458048 -5.66039 0.6478788 3.4350688 2.7791305 2.8603456	Metazachlor ESA is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,6-dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino group at position 2. It is metabolite of the herbicide metazachlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, a member of pyrazoles and an organosulfonic acid.
45266551	7.1341124 19.712196 6.0180945 -8.37055 3.9605901 -25.420223 -4.0510435 14.305844 5.5456724 11.896789 17.022734 -14.403552 -2.04425 8.115283 5.2840686 -10.341945 3.8426745 -2.7466867 -31.43728 12.809978 -22.770073 -18.824903 -18.866123 -15.404857 -18.135098 6.361054 4.6220145 17.030523 -7.6562557 -15.260626 -0.22808686 -2.9802296 0.99665445 16.21547 19.771515 8.769895 3.501899 16.612446 -0.92627835 5.8418136 -13.363003 0.3204918 -4.7244716 -8.28401 -16.376589 1.0306818 9.191409 -0.24147953 -3.9801183 7.9117384 23.3202 -1.3577518 12.204863 10.050923 18.22635 -4.011707 4.84808 -1.1747634 -9.377882 -12.329073 5.330666 -12.19335 10.019093 13.210566 -4.4159427 -0.44811136 9.981951 3.1895463 3.789072 2.1606376 -0.10199323 9.546741 -20.105824 5.0839376 -2.4588358 1.5335007 -19.762197 6.4774504 6.140639 7.788456 -8.678521 -10.087117 -2.1380339 7.9530106 3.0747426 -4.3156757 12.477032 8.391589 16.491388 -7.6252494 -5.3930407 -2.842737 4.331629 3.7478404 -8.43129 3.1663308 14.719447 -0.28635943 3.3407614 3.0296586 9.61724 7.1716757 -9.989138 -1.7766621 -1.0231984 -5.3008566 -1.7547625 -1.5495136 6.107398 20.283821 -17.88165 -8.02426 -11.947159 -1.9657736 15.911114 -0.021862395 -2.9550483 0.62907076 13.664378 12.315363 17.38234 -2.4609327 -24.93463 -0.0024125725 11.104532 -22.235302 29.13772 16.21432 -2.4154139 18.513655 12.908374 0.91123015 -18.242634 17.599709 23.945492 1.5250266 6.841484 -0.20338875 26.642424 14.477589 -0.8070059 -6.9395356 2.5116024 16.553724 26.230415 -22.533875 -3.6721084 24.621414 -20.209015 1.8225372 13.437897 0.9825506 -23.618757 2.478777 -3.4792147 3.2760303 17.191273 19.35461 20.363565 -11.498352 -12.093298 2.824328 -19.032393 -11.489978 7.7814436 -12.409644 27.509768 11.055685 -17.942284 -2.0430431 4.9948854 12.942933 10.82276 -6.717469 0.109486595 -8.018874 22.764519 11.8503685 0.75744444 -7.5555763 1.4645636 -0.5264156 -7.606881 -2.1683655 11.016769 0.27538761 -3.044355 -1.6618954 4.051605 0.42770883 14.419685 12.657413 2.8664415 -4.4607153 -6.666053 3.2291222 3.8335173 -3.6318932 -3.383786 -2.1874325 -8.146603 -9.4581375 11.07939 18.349356 1.8973132 4.3920503 3.9068646 -2.3466473 14.314031 13.275717 4.566419 1.2222264 -1.5495111 5.68992 -1.4312088 12.4328165 -4.2481303 8.052426 12.340007 0.61633116 -2.4127994 -9.764496 -8.130521 6.9603252 -16.279867 -11.279827 -3.5822673 0.9719043 0.15889168 -0.8659492 -1.1496335 14.438087 -6.17898 -6.1709127 4.147199 1.1264273 16.471676 -5.254182 -1.4993964 -5.3048553 6.696155 1.4791954 -0.72112644 -7.3482156 13.546515 -1.5124401 1.921958 -6.2605205 -3.9571054 -2.2175634 14.132705 7.719317 5.815032 0.6526275 -3.1575165 8.208133 4.177236 -17.817337 -3.3026505 -1.9228021 -0.7687052 -7.442156 -3.0603633 -2.014898 6.587757 -2.9617672 6.2683907 4.8981466 10.319947 -6.899573 1.5224499 5.540178 12.674405 -0.8945794 24.14275 3.5360684 1.1583607 -12.606084 -0.4924483 3.3440728 2.6645896 -6.7649527 -8.682149 2.5559416 14.463841 -9.23856 -2.0393062 -6.122084 7.8713813 -5.3237987 18.156494 0.639068 15.450841 -9.308307 1.7713544 -18.367584 -5.7557826 8.710052 6.0842967 7.1251526	(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA.
24796774	1.0900426 1.9955904 0.96642023 -3.4203134 1.5625381 -3.5679872 -2.7567177 3.4143348 -3.667101 4.108717 6.3389173 -4.194331 0.9376639 -0.3012324 1.7282578 -4.1335917 -0.19197425 2.096058 -6.8204293 0.9982894 -4.432438 -2.3526812 -0.043665484 -6.489529 -1.4296418 2.5847518 1.4102715 5.204304 -5.028793 -3.632738 -0.9347211 -3.0921624 -1.7381756 4.667755 4.583333 4.390309 -2.004545 6.6311765 -1.5657594 2.5004597 -0.21398719 -4.945079 0.2919256 0.5373539 -5.69754 1.389805 1.5973238 0.18083039 -2.1626132 4.2665443 3.6998188 3.122742 5.110052 3.967498 0.6389665 -2.4716158 -0.7324308 0.5831089 -0.5431781 -3.1457748 1.4514713 -3.8616972 0.44172126 4.4689417 0.8298304 0.6174662 1.2575661 -0.18996687 2.2752724 -2.365239 1.5674007 -2.3177297 -2.4829614 1.6380677 -1.565929 -0.37270886 -2.4171348 4.641927 3.8027554 2.2535925 -2.319792 -1.1180549 -0.7852913 5.0143566 0.55249333 -0.5553091 -1.5644428 1.6010205 7.0783596 -3.0355222 1.4032484 2.4976692 1.5482242 0.13516451 -0.42812303 -0.08683312 3.1396039 -0.9984021 1.7805305 4.1602 -0.3650957 2.6211872 -3.976785 1.1904238 -3.217184 2.38001 -0.66615236 -0.9888066 2.7622368 4.431532 -7.050842 1.7278048 -4.1390944 -2.5174308 0.62270725 0.9587039 -1.7019339 2.9055097 1.6023827 7.782538 8.093118 0.52737904 -1.5193493 -2.0136304 3.960355 -8.178919 5.490758 4.6313467 -0.58575547 5.6040316 6.381371 -4.374308 -1.7447605 3.1578248 3.0558093 -2.498881 3.6277876 -0.7683383 6.356853 2.4209735 -3.5927265 -0.049172997 0.7124744 1.9129796 6.490517 -6.731659 -3.3854132 6.278129 -4.395197 -0.69018227 1.5357152 -2.0963511 -2.1408887 0.48378792 -1.7722619 0.6345558 2.2508874 3.160934 7.2372746 -0.96840245 -5.4482164 1.5147797 -4.0209994 -1.8481122 5.3444285 -0.968297 1.9889551 4.5117383 -4.32459 2.4588728 3.2006872 4.6780033 0.4033718 1.0891528 -0.902678 0.8306524 7.770582 4.524627 -5.130143 -5.653444 0.5970253 3.6659265 -2.4866035 1.0170987 3.8345792 3.4614065 -0.35532793 0.13893461 2.8345375 3.8922489 1.6679597 7.70805 0.34859037 0.7178153 -0.33913857 0.17806754 3.275479 2.890643 1.9383534 0.60491186 -2.783058 -3.4260185 3.694604 3.6023362 0.796092 -1.6237419 0.15379126 -0.17966571 1.5615379 1.8816044 -4.3706174 0.76354456 1.9898002 -4.2914248 1.8095297 -1.2918339 -1.2865951 -3.1345525 1.699049 -2.178157 -2.6844344 3.840315 -4.405642 2.9984787 -7.6116714 -0.15139332 -2.493143 0.72656107 -1.2659152 3.0371115 0.18007421 2.5584996 -1.6813189 -1.2254777 1.112197 0.430693 5.9100637 -0.7598547 -3.1621337 -1.710912 -0.24665272 -1.4175192 1.1192174 -1.2020551 0.44817403 3.1130543 3.227762 -1.6615239 -2.7347674 4.7238345 3.5563378 0.8570412 0.950231 1.0698473 -0.98458767 -2.7140071 4.355751 -3.3647373 -2.7679167 -3.0316782 2.7509282 -3.209228 -0.88983023 -1.0663693 2.204534 -0.617339 1.8217996 -0.378991 4.519107 0.44556066 -1.1962348 -2.6997416 1.0522486 3.7380757 1.9860005 4.5637803 -0.17689592 -1.1852347 5.3630943 -2.7281997 -4.2004247 0.34233356 -2.5696375 1.2143748 7.740732 1.0657617 2.6621385 -1.8790438 5.4286733 3.9656396 6.5791965 -0.14913139 3.9704654 -0.79549426 1.6819496 -3.006864 1.3035028 1.243902 2.4850647 2.1248658	(3Z)-dec-3-en-1-ylsulfamate is an organic sulfamate oxoanion that is the conjugate base of (3Z)-dec-3-en-1-ylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-dec-3-en-1-ylsulfamic acid.
135612787	-3.3741634 8.852601 -5.306398 -3.9730396 -0.17462473 -9.517153 -4.173053 7.4305773 -2.297804 1.922995 5.380628 -10.788185 1.6176639 7.9685855 1.2602911 -4.685733 3.2796655 1.241177 -13.99326 6.221893 -8.24583 -5.8356943 -4.953705 -9.245399 -3.0882838 0.28803155 1.2381972 6.9603887 -3.4326 -9.298017 -0.65477693 -4.170309 6.000209 10.61486 4.14007 9.03651 1.5820546 4.221323 1.5169188 2.9823966 -0.90312815 2.3460498 -1.1976922 -5.225891 -8.600054 -1.4081709 6.052581 0.30750123 -1.0066859 4.754633 8.576795 -0.16576582 3.332465 7.6825647 1.1735773 -3.7082725 0.6160075 -5.315008 -5.3130527 -2.808201 0.44992378 -1.014077 3.59671 4.469907 -6.0638165 3.5679464 2.5924535 5.839213 -1.4048477 2.32886 2.847387 3.922468 -8.002626 -1.3933923 -4.0721235 -1.3048935 -6.692978 5.7356668 7.720945 9.562672 -2.9905632 -8.997319 0.8829806 7.553383 0.1606307 -2.94183 1.3610802 2.1664076 8.070439 -4.6145205 -3.5925677 -3.6361794 1.4432122 3.533062 -1.6325678 4.013326 1.9291375 -4.07682 -6.861689 1.6791017 -1.3412853 -2.6633384 -9.751543 -3.4251637 4.3509774 -1.4660741 1.8801817 -1.9128796 -0.9295628 6.764052 -5.747483 -4.9457045 -7.3890986 -4.1759334 8.151564 -4.061743 5.7056637 4.0858827 3.633116 10.268363 3.054449 -2.6066356 -9.785343 -2.246802 8.952604 -6.1043787 13.294679 8.443419 -1.2665898 6.7799883 10.30567 0.5441097 -12.592329 5.89864 12.754638 0.9834828 -1.1707506 -2.8967576 11.890191 8.004218 -0.05471409 -4.4220524 2.0328832 9.78852 12.201762 -7.066307 -5.643626 8.508319 -9.8139 0.9302484 9.018796 -3.2841794 -17.882845 2.290104 -2.7438192 -2.5506606 11.029693 3.1312082 5.058797 -9.372224 -6.139821 -0.97106326 -10.33536 -5.2759585 6.151547 -10.061455 15.079399 7.817171 -5.8502016 -3.351922 -1.9545555 -1.8109782 8.948934 -2.3675451 3.829823 -3.9922745 9.572343 5.251544 -5.4241676 -1.7587734 8.129197 -4.6199384 -4.5336704 -0.018407233 9.037923 -0.954239 -7.021056 4.351938 2.497056 1.1800224 14.362015 2.459258 -0.2664106 -4.661707 -6.952776 0.9082212 3.8186364 0.10181055 0.9152657 -2.7025628 -0.96817636 -10.695421 3.3482826 6.398554 0.44938913 2.6175222 5.370716 -3.728954 9.210926 4.0141397 0.88315505 10.294082 4.927082 2.9891667 10.096067 4.0462613 -3.6748064 3.454408 0.05902865 -1.6077371 2.5335743 -11.048218 -10.397249 -0.44372967 -12.984234 -0.21373233 3.974088 -4.5338006 -1.2064793 -2.0472612 -1.4919865 7.994714 -3.7326832 -3.8761392 -0.552583 1.9231791 3.1248512 0.44735417 2.9568806 0.07579042 3.7110276 -8.020197 -6.201422 -0.39078978 -0.46848872 -5.9746356 5.737913 -0.7617115 -4.5098977 3.569265 10.482701 5.7195163 4.1367197 4.599518 -6.2178974 1.4186885 8.326791 -7.1443443 0.4545574 -7.563875 -0.3873182 -7.637739 -8.182761 3.9906874 -7.0678673 0.83308077 1.7572939 2.4821913 4.808538 0.7742751 0.21806034 1.5253943 3.9543197 8.993124 10.500332 -4.571027 3.3751073 3.8028045 -1.4399811 -2.745883 -9.732609 -4.4270496 -1.4249508 6.291376 6.723314 -4.184093 0.4791862 0.64156777 5.367482 -3.675997 6.5921574 -2.6147182 10.549027 -5.5446796 0.0263775 -8.057819 2.5471315 0.79786843 2.9547412 4.68057	5-methyldihydrofolic acid is a member of the class of dihydrofolic acids that is dihydrofolic acid carrying a methyl substituent at position 5. It has a role as a mouse metabolite, a rat metabolite and a human xenobiotic metabolite.
52952524	4.9927654 20.863647 1.8309243 -7.005701 -3.7773912 -36.023033 -8.651892 1.9608897 11.051012 12.70823 10.732974 -17.577906 -16.645767 23.6925 8.324322 -6.119043 18.206089 -11.531487 -53.597614 23.484272 -19.60583 -31.357506 -25.890379 -12.743228 -26.028725 6.115208 2.6698503 29.742048 0.7950658 -17.910385 9.894603 -7.7298846 -0.5104979 22.250309 47.026375 -4.557579 -6.830826 22.989721 -0.6729612 -0.056733195 -25.737364 9.36737 4.032099 -3.5801008 -10.324154 -10.229045 2.1591148 4.7562923 -0.55687934 41.65717 23.813732 -5.29926 16.433434 0.7615874 26.95591 4.3633304 -9.420481 16.393845 -11.520265 1.8591523 7.344936 -21.397793 -3.1295807 27.156101 -8.5354 5.9485607 9.599909 14.492093 6.594014 -16.528963 -4.8201885 7.9675627 -26.397503 8.675966 2.525781 -14.944961 -37.453396 36.988 2.9623556 17.79785 -29.474163 -9.702751 -6.014399 17.370104 12.12708 -14.285652 12.455798 -6.50655 32.554665 -15.499954 -3.025022 -1.796791 -3.0606015 7.664074 -9.955072 -1.5489222 10.505918 3.7958364 0.6427301 -7.960437 17.460697 -14.151074 -30.21815 -0.18629837 18.99255 16.00562 -5.6259437 -10.580878 -4.9891796 15.202943 -14.9403515 8.193414 1.3864219 -4.22795 32.99943 -20.531494 -4.2491536 13.947036 28.508108 21.649492 18.007048 9.569049 -21.93336 -11.758074 21.024426 -52.6463 46.674503 17.784374 -21.28325 19.692923 11.186495 4.974764 -39.823425 40.350555 50.01996 11.125736 11.8478985 -5.017336 28.478697 33.049385 -13.720708 -0.84430194 0.7815004 12.580721 39.624645 -20.154074 -18.7787 35.864353 -26.524664 4.0133934 11.877767 5.4065185 -28.708391 11.540859 -3.230064 2.5665884 34.405304 18.723364 40.015892 -19.656355 -40.427418 6.289093 -19.938133 -9.965502 7.414469 -8.359678 62.145466 29.267136 -27.588566 -4.89096 10.855762 30.086342 12.348455 5.387502 -13.580498 -1.9942498 18.915827 27.686296 -15.642116 -9.97828 -13.427036 5.7506833 -30.42065 1.1638734 7.128038 -8.13543 -2.2857785 -10.451813 6.1914654 4.2803407 16.078953 20.598625 9.021896 8.110188 2.751908 6.1657896 11.201583 0.18095848 7.1243453 10.465921 4.309438 -7.337642 14.260384 38.323235 11.490942 -0.211439 0.62059176 0.6519312 3.410252 20.922373 3.0783143 -12.27629 -10.565273 -14.731574 -5.823613 17.687197 0.5795231 -8.646005 4.8352475 -9.442922 -0.7757259 -7.982314 -8.790331 12.376414 -20.58838 -16.345476 -22.850557 3.225454 4.9992447 12.04094 2.561771 7.656289 9.242705 0.14721131 -3.0391545 5.5954146 22.345716 -3.034401 -26.519962 -18.433113 -13.206603 -9.003994 -8.549307 -2.3156407 12.397595 3.7984164 8.314836 -12.99397 -14.258805 -11.037059 16.268759 12.181587 -9.115428 13.252467 8.51753 19.277693 7.6086693 -31.152576 -13.553614 3.8749435 -20.91084 -5.8101153 -6.3146796 -3.8234057 -0.99785674 -5.1323066 7.9071717 3.3021975 28.297785 5.714225 3.4908755 -12.483139 4.812706 7.4557357 33.96957 13.588105 -3.2103791 -10.886244 9.28586 2.71865 -17.674639 -11.974972 -2.8044803 14.213043 19.559765 -16.49012 -12.246379 -19.718555 28.347012 10.050718 11.869823 -5.6264224 36.867867 -6.118811 3.913471 -38.930428 -0.74163985 -13.311177 4.2737007 16.009745	Pescaprein XXVII is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative and a resin glycoside. It derives from a trans-cinnamic acid, a (S)-2-methylbutyric acid and a jalapinolic acid.
5283569	5.0738015 9.519064 4.795061 -16.264013 2.9669151 -9.925327 -6.8145556 10.679488 -13.026779 7.87733 13.24314 -15.458631 3.234074 -5.7102027 -2.3428278 -7.9425426 -1.6070879 11.94694 -19.758001 -0.9411993 -10.341704 -7.3676476 0.23566177 -26.003744 -5.6783485 16.06151 2.7781503 17.40172 -11.589558 -10.853829 3.3501573 -10.815636 -2.5365345 11.591717 16.095106 12.849631 -9.771097 26.7563 -5.1446276 14.150784 -2.8782103 -20.145044 -1.4976921 -3.5991955 -19.49768 0.69136554 -5.379519 7.343066 -2.6357965 13.514419 14.107711 8.78488 13.017144 10.867961 8.935495 -15.011176 2.906287 -0.45980746 1.9330318 -7.878659 -3.1060338 -21.66863 2.8815491 25.124475 12.2495985 1.2795212 -0.4812324 -2.747283 6.2535195 -6.713166 0.13011259 -3.9884691 -9.052686 10.770769 -4.758345 2.3822536 -2.7033784 12.17881 3.4320698 2.8058078 -14.615234 -2.5509863 2.2731586 15.926895 4.394435 -1.1991804 5.784418 5.019904 24.99672 -12.496817 5.88949 12.131627 12.157224 -3.4145968 1.6445787 -1.6247262 1.3851211 1.2085632 9.359457 15.392322 10.954049 9.308463 -10.481617 -1.756905 -16.002832 10.433436 2.0085266 5.1931334 8.531317 17.441217 -10.931684 10.321599 -17.409376 -4.9689765 2.395023 -2.404773 -6.6168113 9.808073 12.660387 20.600706 24.440332 7.9426064 -11.017275 0.23388629 10.203862 -31.190622 14.611975 23.284447 0.157599 13.604129 23.120884 -13.934195 -7.572568 8.159747 14.279177 -7.5596657 8.604456 4.2624335 27.056437 -0.87662435 -12.946989 2.720628 3.6263301 10.7762 21.839493 -31.29718 -10.513681 21.882374 -18.07304 1.3936379 5.1360245 -1.5059621 -14.540659 7.004075 -10.556888 6.423753 9.751382 20.718798 30.015163 -2.3471737 -20.264915 5.8569036 -10.535828 -15.112604 16.61629 3.557569 10.896301 18.504139 -8.80688 14.909568 6.791438 18.605818 -3.2068825 1.5240021 -5.7404547 -0.7138612 28.12943 11.064424 -25.338852 -26.206694 1.6857253 3.5789988 -10.096101 3.5046365 15.205686 9.7821045 -4.0598955 -0.31868675 11.417509 18.621843 4.8735247 25.676582 -6.0940504 -2.517397 0.3148265 4.5929446 3.1618116 13.425134 11.798096 3.3663354 -10.72786 -1.2640365 6.999434 5.7243667 4.51196 -15.903889 0.989702 -1.0217625 1.5812857 -0.3401435 -8.107067 -0.546701 11.56453 -19.28758 1.0249977 -2.230323 -12.506599 -4.8406677 16.958921 -8.4166765 -6.937781 13.812488 -9.805983 9.809169 -36.042027 5.590661 -11.667596 0.08923801 -13.3025465 16.32149 0.45156553 2.9976506 -10.284752 -8.877051 2.5309067 -0.5965483 21.440292 0.325489 -10.556153 0.015461668 -2.8187764 -7.321392 7.2749877 -5.923873 7.4656014 9.326778 3.043336 -5.810556 -9.028878 18.500212 13.18127 -1.4028969 -1.7836537 5.694172 4.2820134 -8.868876 14.237209 -13.782481 -14.902833 -9.012654 4.158225 -11.795999 -2.8333755 -8.452 10.8949175 0.34855872 4.1669974 -11.921673 16.78577 -7.1241584 -10.758254 -8.289698 0.6434059 4.413656 0.9896039 24.235353 -7.838789 -6.3132463 15.567936 -9.023504 -11.574496 1.0330119 -5.8972726 -2.8830307 18.901443 9.926625 2.1231406 -1.7899219 14.47589 13.497787 16.105892 4.7896123 12.201934 -1.3681736 7.1606903 -12.92491 10.576897 0.20392336 7.98737 8.885105	N-(17Z-hexacosenoyl)sphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
18461115	0.50851566 0.51935613 -0.11239613 -0.05151251 -2.7202432 -1.2199163 0.5492035 0.7309057 -0.9649004 2.565685 0.54236376 -1.2647421 1.1042557 -0.23106563 -0.2913189 -0.7814648 3.3591652 -0.5191664 -3.5648232 1.2489028 -1.733716 -2.040696 0.31052345 -3.1935117 -2.0945587 0.51955646 0.3182653 2.6876588 -1.3749362 -2.2198014 -0.8108338 -0.090779155 1.6380389 3.6504645 1.4794712 1.4010531 1.1465907 1.2508539 0.7075305 2.3743715 -1.5208846 -0.044742897 0.5497381 -1.0410346 -2.243352 0.57259357 1.4659784 -0.27789226 -1.0532253 1.0206074 1.3005562 0.7443325 1.1414095 1.0050778 1.4849501 2.6881723 0.41937828 -0.17346163 -0.1798592 -1.8115038 1.1925795 -3.1819665 1.8685613 3.0578458 -0.5072166 0.3630075 1.3711418 0.3934285 0.4934531 1.0245488 0.4253053 1.4478933 -3.0906076 0.5180958 -0.52968735 -0.15815654 -0.26794526 0.5421199 1.0956217 0.7002326 -0.7061708 -0.381557 0.09447862 1.855362 1.1521492 -1.2811946 0.59053314 1.7146446 1.9297119 0.55050695 -0.6498653 -0.8238091 0.053837474 1.0915891 -0.066490114 1.143974 1.4338468 0.008055817 -0.16909672 0.7670816 1.7776381 0.50860244 -0.64325947 -0.24955094 -0.687014 -0.3140397 -0.64728856 2.5682302 0.82635885 2.5450149 -0.80641973 -0.41486758 -2.1457477 -1.348997 -0.13287796 0.19055118 0.22470033 1.1390175 0.9180702 1.3465623 0.10005601 -0.26721668 -1.1615582 -0.6032685 -0.8294291 -0.725045 1.8733287 2.5952377 -0.36665657 2.4586318 1.489517 -0.6557873 -2.7838914 1.4771483 2.2432456 0.76266986 0.4114681 1.2013714 3.7770672 -0.40951607 -1.7851098 0.25323576 0.24021357 1.5299933 2.8342519 -4.286491 -2.35719 2.2122078 -1.590235 1.3978964 0.17209122 -1.959054 -2.1670206 1.6384972 -0.88144153 1.4715374 1.7646425 1.8214769 1.976958 0.049179208 -1.4591268 0.24703568 -1.7393253 -1.0472937 -0.8817763 -1.0680306 4.7083254 3.0095203 -1.4811035 -0.43841547 0.71454793 2.2809706 1.6133479 0.8914543 0.8094413 -1.1838065 3.72902 2.9572158 -2.0215108 -0.6571785 1.6267668 -1.791939 -1.8853586 0.058563948 1.2816553 0.8073673 -1.5054969 1.0091301 0.5740967 0.5653285 1.9752305 1.5184599 1.3902248 -0.6564444 1.254474 2.1593895 1.5814253 -0.5109741 0.6568415 -0.0023755915 -1.5892775 -1.0502276 1.2507435 1.1910475 -1.3797407 -0.72934794 0.6231642 -0.6480793 0.913535 0.93753016 1.3353598 1.4454186 0.8415999 0.046404213 2.2325766 1.3306276 -2.3156197 0.67014325 2.403617 0.9760221 0.842265 -0.9047806 -1.5873446 1.2735647 -4.132496 -1.283151 -1.1611116 1.2449425 0.051211983 0.19858903 1.611763 2.47915 -0.57740587 -0.07089717 0.118208095 1.4245466 1.5146106 0.3270441 -1.0709708 -1.0409116 0.7232155 0.5159729 -0.25175193 0.63652 -0.06669328 -0.78893226 0.16809182 -0.55502236 -1.9804183 -0.29162502 2.2175927 2.239144 0.8675442 1.9196227 -1.1614468 0.1578899 0.73799366 -1.1496534 -0.025195852 -0.5164371 -0.24599783 0.1252879 -1.2747406 -0.8234452 0.7464976 -0.66818833 2.0024908 -0.4735977 1.6895728 -0.15334538 -0.81468827 0.19383033 1.0210675 1.2587249 2.2417202 -1.0721633 -2.1123304 0.2902296 -1.0007783 -0.6045791 -2.168899 -0.17831945 -1.5529188 -0.20697011 1.4957879 -1.5431423 0.038946062 -0.6474681 0.96015286 1.0533918 3.2339687 -1.1672567 2.609463 -1.8444141 -0.5173522 -3.1164787 0.4458123 2.338338 2.255727 0.6332568	2-amino-2-hydroxybutanoic acid is an alpha-amino acid that is butanoic acid substituted by an amino and a hydroxy group at position 2. It has a role as a metabolite. It derives from a butyric acid.
5460820	-0.08587071 2.9801939 -0.44556633 -3.4707491 -0.19479106 -5.5556045 -2.89814 2.7407794 -2.884124 1.7989302 3.9845865 -5.0523734 0.73383266 1.888533 -0.30734843 -2.4545689 -1.3483844 0.15163054 -4.906086 1.9703221 -5.132968 -3.2220736 -1.9983263 -4.369442 -0.016954668 1.0788708 -0.007135071 2.3625193 -2.0944755 -3.490483 -1.3019592 -2.5030143 2.160136 0.73928785 0.498714 2.1041758 0.22470994 1.5370235 0.45301804 3.9597728 -2.1788995 -0.5239227 0.87561214 -1.7679536 -1.9024167 0.10021824 2.7741504 -1.0691099 -2.7457497 1.4129778 4.447767 0.7002702 0.93734366 2.778814 0.3562701 -0.7783007 -0.5357549 -3.277627 -2.6164594 0.2595866 -1.4539653 -0.59322613 0.13508761 0.32298446 -1.4548331 2.864545 1.1091558 0.601661 -0.9514728 1.2275416 0.94575346 1.9647053 -1.8706528 -0.44397637 -2.8940904 -0.87408406 -1.6704216 1.1883763 1.8597596 3.7420337 -0.8844549 -3.515925 0.0063952208 -0.583692 0.64772 -1.147893 0.7127472 2.0316212 1.9578738 -0.25264955 -0.96500504 -1.9747574 -1.6195117 0.043017093 -0.84135675 1.180494 0.92329514 -0.66780156 -4.629114 0.43788972 0.8260382 -1.1827347 -3.0739808 -2.645049 1.0366535 -1.1002544 0.9874411 -1.9248486 0.76609516 0.5910109 -1.543841 -2.7322707 -2.8456419 -0.727262 3.952146 -1.330757 3.976408 -0.25296205 2.1709943 2.7412894 1.4467239 -1.5950294 -4.091365 -0.57928634 3.1348903 -2.9215271 2.5499964 5.3458977 1.0792079 -1.1187758 4.7867165 0.77120316 -3.6795018 1.2310393 3.7268157 2.0099952 -0.879768 -2.8375072 3.3919199 0.2060681 -0.20469058 -0.045751095 0.35005832 3.453897 6.4260654 -4.4062076 -0.44616136 2.1755052 -2.3963225 1.0811707 4.40232 -1.877621 -6.0800405 -0.4578629 -1.1108257 0.5457405 3.487445 1.0172489 0.17616272 -2.1994314 -1.8927112 0.32329705 -1.0577257 -3.2399826 3.66524 -4.4489455 6.2107863 1.7522141 -1.8671591 -0.6989275 -0.72203624 0.6815178 2.7230382 -0.96278095 1.2027354 -2.3447053 5.0291276 0.5939354 -3.019333 -3.6351662 5.4011927 -0.85865545 -4.3559284 -1.160347 2.1192567 0.314282 -3.768202 1.2009072 0.60997105 1.0584806 4.944491 1.5523893 0.29024428 -1.6514491 -4.395523 0.22864166 1.0563021 0.6918567 -0.3941256 -2.154347 -2.4812622 -5.056148 0.5150669 1.4922532 0.8220565 0.2254511 1.7510983 -0.35998896 4.347049 2.1684773 -1.0050864 2.9232216 0.6782603 1.2714158 2.682776 0.87421787 -3.1388822 1.2618277 0.7843993 -0.87532073 0.7496581 -3.4704309 -4.124439 0.019359827 -5.784251 0.5808294 2.8433685 -2.1526654 -1.7818508 -0.6616597 0.21591415 5.700355 -0.3715915 -2.016855 -0.027479615 -0.23892885 0.09294641 -0.7472472 2.0197155 0.22313872 1.8858511 -2.505509 -1.4693227 -0.15051202 0.70832956 -2.8670692 1.1663389 1.1125281 -2.4965134 1.6137477 1.8522184 3.5548487 0.75344026 1.1037583 -3.416469 0.24174058 3.285384 -3.6320944 1.290816 -3.0371695 0.4364284 -2.7058918 -1.2405553 1.6951187 -2.160798 0.34714448 0.1288189 1.39519 2.2958138 1.1099981 -0.053774178 0.38645488 2.0859904 5.330166 6.391132 -2.3307817 3.323088 2.2346385 -1.3602557 -0.67082196 -3.9959836 -4.7257004 -3.4712105 3.1615555 3.8861804 -2.2781053 2.4582112 0.30175367 2.927238 -0.2959299 4.9202785 1.2481096 3.423186 -2.5624948 0.47728455 -2.8066952 0.64325136 1.2323781 2.0511243 2.213695	L-tyrosinate(2-) is the L-enantiomer of tyrosinate(2-). It has a role as a fundamental metabolite. It is a conjugate base of a L-tyrosinate(1-). It is an enantiomer of a D-tyrosinate(2-).
9838356	-1.5100844 3.2755547 -2.886414 -2.8037543 1.0912222 -7.617677 -4.77556 2.2237623 -2.0798373 1.7619945 5.819639 -7.0894566 1.2734194 9.198875 5.466059 0.8422941 4.3400383 1.1659621 -9.794251 4.194441 -2.1856055 -5.8000407 -0.93943715 -5.685894 1.7682725 -0.16260123 -0.95754176 7.688213 -1.1799513 -1.8453667 0.6491372 -2.566332 3.8692145 4.3706408 0.20434995 2.6244178 0.913456 1.9821203 -1.1160828 -2.645459 -3.7144632 2.192479 2.153708 -4.71059 1.0756499 -3.673844 7.529333 -3.2084196 0.077257276 6.6647887 5.440409 -0.56603765 3.0058496 2.8001966 -1.5972149 2.3071887 -7.018573 -3.1975617 -3.0680218 -0.670202 -2.631382 -1.7424636 -2.4892938 1.9489014 -0.32473814 -2.0150282 1.848161 2.1262524 -1.8463901 3.2581847 2.294872 0.4958554 0.81295663 1.099096 -0.9893986 -4.7594194 -6.806577 9.237365 7.775161 5.107586 2.0050645 -3.9655297 0.73563474 -0.19932258 -0.5328089 -1.9866794 1.1536735 -3.9302683 9.174138 -3.9146695 -0.8622559 -5.8951406 -1.5077875 -0.2851842 -0.85309756 1.9188582 0.7468683 0.87326604 -5.808669 -0.7328377 0.61521226 -7.623376 -8.416452 -2.410176 7.43334 2.0337255 -1.534808 -4.166856 1.8941513 -0.11137143 -3.7878535 -2.909265 -1.5047894 -1.5555767 8.406683 -4.741499 2.2932801 -1.7966285 2.2245128 6.175232 2.627353 0.38934255 -4.880211 -2.1960998 8.088679 -7.0697336 3.8036425 6.415987 -2.8058608 1.9743756 1.7550497 1.0662878 -7.4558835 -1.0380329 8.961217 5.900823 0.15621974 -2.8629508 3.133033 6.163028 -1.7541889 -1.2473196 -0.910292 4.1607533 8.254969 -5.2211967 -1.2881658 0.9395219 -7.6728244 1.1309248 7.4856153 -3.0229867 -12.580228 2.0628033 -2.8983185 1.724702 6.3250885 -0.17935485 -1.6880875 -7.4406347 -2.5169516 -0.3452624 -1.5669242 -3.1192787 5.7072883 -2.786512 10.818217 3.6940475 -2.8479319 -6.894081 -1.5052865 1.1977814 6.7719393 -2.370923 0.92364854 -2.236016 3.0879736 0.64727116 -3.907835 4.8928986 3.4056919 -1.0176281 -9.066876 -3.1257582 3.2489254 -1.4204879 -3.9481883 1.1026481 -0.80366325 1.5903517 4.8342743 -1.8185456 0.4256631 0.76237166 -6.8198323 -0.6816702 5.159976 -2.179055 -1.4459987 -1.2680206 2.2559245 -8.511567 2.1789427 3.8227477 1.0417354 -0.7899279 -0.8709513 -2.410132 4.7422843 2.5756052 0.15746231 5.4267755 0.567437 -2.0436954 3.5862753 1.9930868 -0.28991887 2.7133224 -1.965525 -3.4658482 3.4645078 -8.868267 -5.5959997 -1.9771824 -5.5083303 -2.5472772 5.082204 -2.8866982 0.42859834 -4.5074496 4.3142986 7.486129 3.757263 -1.1929405 -3.696514 0.5984764 -3.5432594 1.7835588 0.008977044 -3.696714 -0.25467727 -5.5286455 -5.371645 0.9979627 0.8314279 -2.9987457 2.6041005 0.25056726 -2.6154184 0.6175084 2.6512492 7.750557 1.415232 2.0048394 -4.0845327 -0.39226884 3.3720312 -5.2268095 -0.60082877 -5.2718053 -1.3109467 -5.261355 -5.0435066 3.0734427 -8.314024 -0.94308245 -0.80475897 1.1073147 0.6821258 4.8950195 2.5422273 -3.0276172 -0.28465623 9.185457 9.219934 -3.349176 3.727658 5.2628546 0.5864907 -0.39871165 -9.229527 -7.0943575 -4.33054 6.896806 4.7583356 -5.755766 2.046929 -0.9501013 7.551765 1.3386142 -0.003068611 0.34434575 7.050679 -1.0944884 2.0605047 -5.5629764 3.7974653 -3.4972997 1.6991205 4.5903664	Dihydrogenistein is a hydroxyisoflavanone comprising isoflavanone carrying three hydroxy substituents at positions 5, 7 and 4'. It has a role as a bacterial metabolite.
21158477	5.357141 7.621402 2.0982456 -6.5871005 -1.9809868 -7.7408996 -5.258019 2.5989451 -9.155217 7.325685 12.172038 -7.296579 4.523149 2.6942105 1.578452 -5.160276 4.347988 5.14866 -11.748123 3.5684752 -3.7474234 -3.5247505 -1.4158386 -10.069372 -5.3055897 6.246721 4.239434 12.93807 -5.753229 -6.695532 -2.2470891 -5.9987936 -3.5719247 5.4631543 12.759243 7.3683934 -0.47258854 8.522377 -0.31902716 6.7335854 1.0627832 -8.803501 -0.55096865 -0.95786357 -8.385266 3.2405598 -0.893165 0.9886627 -3.102827 2.573284 8.016766 5.284798 6.2855988 6.181302 2.4307714 -4.745556 -1.0537436 0.2850712 1.0971038 -4.3694363 0.6963755 -8.902601 -1.4191483 10.659533 3.2860088 0.13616917 2.1403782 -0.26211077 5.7207603 -9.96385 5.6913834 -1.0006684 -6.173248 1.7233751 -2.3283727 2.413688 -5.3098855 7.777402 2.670734 3.7322626 -4.5043287 -1.0322471 1.5603286 10.204359 2.068431 -1.4993949 -2.4723668 0.784559 9.132577 -6.072047 2.6929638 3.9090874 7.030516 -2.287476 -2.486492 0.33369318 -0.56750894 0.19174543 1.2886493 3.3014715 4.499855 1.2665077 -5.800796 -2.3965237 -7.520645 6.3669057 -1.7259657 0.24750075 4.7017074 7.998513 -6.324231 0.602333 -11.362237 -4.3894944 -0.75147134 1.9072102 -6.366704 5.824308 6.3896947 9.363011 14.612575 0.011121549 2.3313646 0.8539249 7.7667603 -18.236553 8.9363 12.232636 -4.5131865 8.618253 9.838462 -7.0711765 -4.3041453 2.4628315 7.4785476 -5.115276 2.7615254 0.6954374 12.496588 3.3147645 -3.6215973 0.67399687 4.0984926 5.835001 9.224984 -14.300639 -3.9111536 8.597938 -6.066651 -0.87297785 -1.0657157 -1.3446996 -9.493548 2.0057561 -1.3733149 1.1137903 0.17909527 8.9833355 13.7502 -1.7509046 -11.318238 6.8914037 -0.75882035 -6.0349517 8.454162 -0.26600957 3.05142 10.089292 -4.011347 5.7244215 0.16508241 9.032644 -1.9498439 3.7401004 -1.615591 2.4417324 13.084091 3.9036808 -6.6312847 -6.85227 2.8462372 2.5371978 -6.603029 -0.39964652 6.7053356 3.1862352 -5.492141 -1.2677242 4.4666176 7.496361 3.7916229 12.205475 1.1776166 -2.87954 1.5841955 6.4052677 6.9638486 4.1126246 6.356782 1.4503571 -1.0418339 1.8201565 2.7371771 0.74945796 4.1400266 -4.9875727 1.1173388 -4.75059 3.6985111 -2.0728996 -3.6287587 2.1601512 5.8782396 -9.365242 3.9270487 -4.0906625 -0.4022587 -7.1202993 6.099156 -3.5359924 -2.9973245 8.762162 -5.2424154 4.295415 -15.667881 3.6600533 -7.4159155 -0.33413714 -4.882602 5.6793804 4.8648043 2.2465568 -0.96353 -5.4102163 3.8219986 -1.2508364 9.527573 -4.345182 -7.4775796 -6.878327 -2.0452917 -1.5045004 1.2567718 -3.8359773 0.6351241 5.0647655 -2.185219 -0.051057108 -4.294644 9.704656 8.746435 2.2989757 -1.2207057 2.2284787 3.583368 -4.8790326 9.715948 -1.9410248 -8.567359 -5.117766 5.3682065 -6.030227 -2.6128964 -3.662146 3.3212333 3.362905 7.6118946 -3.5146828 8.664785 -3.0259 -5.641127 -1.8861294 1.919696 3.4634335 -0.5639963 11.655969 0.42871875 2.1761522 6.035948 -5.1545234 -7.6303415 5.664158 -4.8503356 0.98472977 8.332721 6.7879505 1.2145973 -3.7804878 7.5312757 6.1596036 6.808808 3.0773754 5.1252074 -1.4638186 2.4621038 -2.2679856 1.5311476 1.9499786 3.6528337 2.40649	15(S)-HPETE(1-) is conjugate base of 15(S)-HPETE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 15(S)-HPETE. It is an enantiomer of a 15(R)-HPETE(1-).
56927803	4.0494275 13.035351 -1.1193509 0.06259918 0.38068557 -15.174849 0.7603108 8.366662 12.596789 3.1395643 5.4636207 -6.6125383 -4.400722 15.617077 2.649828 -2.6934063 6.752753 -1.2131277 -24.067524 10.845527 -9.480536 -15.459862 -10.522203 -3.9832835 -10.304275 0.833853 -0.77778816 10.859874 -2.1530325 -9.194749 -0.18725142 -1.1477319 3.9763384 9.193899 15.622472 3.4894693 0.9753163 8.298399 -4.5191307 -2.5342138 -7.066877 5.575724 0.97234046 -6.245124 -6.521447 0.5509646 4.223462 0.98436296 0.81617975 5.7425966 12.405402 -5.886692 8.34297 4.209188 11.144167 -4.0389175 -4.601587 -2.0811782 -8.947704 -2.0351906 3.405038 -2.9331806 1.5940679 7.049563 -4.5369115 0.60143584 3.4900126 7.149125 4.3585987 -5.337294 1.586112 5.0271244 -12.113307 3.6898026 0.29187724 -3.297353 -15.283426 9.513825 5.3855305 5.592576 -6.0929418 -8.866033 1.4368519 2.05185 -1.8201271 -2.3058362 11.485952 3.3192275 9.303526 -7.365439 -3.031935 1.2953353 2.3935978 1.3814735 -7.697016 1.5810578 10.335358 0.03338495 2.870819 -2.9136772 5.3685503 -0.5286697 -13.5109625 -1.5468203 7.9689865 -0.40195876 1.7497473 -4.9581647 1.2716451 9.944456 -10.138369 -1.4725647 0.11859387 -1.1705832 14.607382 -3.514588 -0.6693975 -2.0064085 10.570489 6.0806046 11.280064 -0.52928203 -17.83573 -4.188247 8.905621 -17.896078 18.460579 8.453017 -3.7815948 11.270577 5.3488526 3.2217307 -15.818657 13.079564 21.68221 4.131269 12.746084 0.8508986 13.132 16.688797 0.022068925 -3.4124258 -2.057763 6.2362595 19.771544 -6.0490975 -3.7277918 18.41843 -12.404815 0.21811771 10.511524 4.263052 -20.364998 -1.5102077 -1.566824 3.2361157 15.949869 10.226366 11.180251 -7.2940574 -10.730716 2.3302414 -17.18205 -1.7967232 3.9381893 -8.443184 21.98492 7.6922154 -13.960535 -3.8036716 7.229683 8.824328 8.768471 -4.9738674 -2.3962464 -4.6699452 13.732503 8.853013 6.7132483 4.837568 -5.479711 2.2783737 -7.5373564 -1.6167064 2.664973 -5.490849 -0.039405063 -2.3368995 1.8555341 -3.3844767 6.9651165 7.810026 2.8381898 0.7017851 -3.7774663 5.120646 2.237141 -4.64379 -4.589371 2.0245447 -4.6230736 -7.5440855 5.9520802 12.205679 7.0459347 5.686283 0.23651701 -4.2200484 5.6946006 9.053011 4.407501 0.17596558 -4.952777 2.251433 -4.2508254 4.8541255 0.92225754 4.283248 4.5663733 -4.4125886 -4.3606277 -8.9407425 -4.483361 4.459061 -6.4186373 -10.909093 -5.1819205 -3.7290862 2.331545 -4.3031845 0.6840579 6.6747847 3.2480552 1.0050824 -4.5347905 -1.9536746 10.245597 -2.1305468 -5.1005955 -5.345021 0.34984946 -5.964868 -5.8926873 -3.2317233 8.255258 -1.072425 3.626193 -2.067241 -0.8494946 -3.387412 6.0482726 5.379437 -0.488765 3.1945958 1.4614377 8.171285 1.1594986 -13.266055 -4.123376 1.4236816 -4.438165 -2.431196 -3.0495605 0.09864343 0.20411453 -4.304166 2.7727573 0.49063343 3.2205672 -1.0313808 3.50393 2.3957748 4.106305 -3.2998862 13.564467 7.362897 2.837015 -8.187475 2.577475 4.1758204 0.9094236 -8.4089 -5.0632496 3.153546 6.89714 -11.172335 -4.6135945 -5.818246 8.492824 1.2084721 0.6969433 -5.4326763 15.851766 -6.0543184 1.7292275 -11.286165 -3.9611113 0.30837864 2.2788012 6.3857713	DTDP-3-dehydro-6-deoxy-alpha-D-glucose(2-) is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-glucose. It is a conjugate base of a dTDP-3-dehydro-6-deoxy-alpha-D-glucose.
17754130	6.073757 11.245955 5.3052926 -13.35852 5.919107 -11.465139 -5.1154003 13.200701 -7.9008875 6.979448 12.875725 -15.195072 2.5647278 -6.928392 -3.9309912 -8.579807 -2.7804332 12.254126 -18.925137 -0.49692136 -12.258951 -6.8626695 -1.2762096 -24.68901 -6.25791 14.300004 -0.22123596 16.836624 -12.782779 -10.672629 1.8416821 -10.084628 -2.8710017 11.263506 14.624742 10.229065 -9.364458 28.89123 -3.6202765 11.939471 -6.7007947 -17.052984 -3.0667815 -7.8138504 -21.276892 -0.9098018 -3.4425902 7.1274467 -1.7489655 13.023011 17.22022 6.117629 11.903979 11.176008 11.540867 -15.900959 3.3127067 -4.090942 -1.902853 -6.60943 -3.7083833 -21.12954 3.8408718 25.50564 11.017269 1.825141 -1.0808269 -4.3995724 10.262938 -1.8004016 -1.2139599 -1.6044455 -11.343201 13.2159 -4.586832 1.751709 -5.29626 12.820656 2.260928 4.8491187 -13.604011 -4.7347894 0.26013547 12.159718 3.3467524 -0.6025506 10.447831 9.067244 24.799177 -11.643848 4.878648 12.901042 11.618976 -2.5040495 -1.277183 -2.6334846 7.311937 -2.7001688 13.326778 13.956961 12.555997 11.251734 -10.389903 -2.106556 -19.040012 8.50361 6.002325 -0.32877833 7.3329387 20.363674 -9.843929 9.200981 -16.189384 -1.1106788 5.4911456 0.20107935 -3.8693166 5.1371155 12.84979 16.46435 24.090029 6.954521 -18.27966 -2.1177409 8.422848 -30.692005 17.541492 21.904922 4.6607356 14.651895 23.012817 -12.647709 -9.019733 11.145339 16.18634 -3.7857754 10.883428 7.3510904 27.913757 1.1604377 -13.308586 1.7177807 -0.4362434 10.143297 24.007076 -29.903965 -8.314297 25.21304 -17.958136 4.5352774 9.361134 2.5609763 -14.84767 3.7726243 -11.230897 9.544761 15.077253 23.674866 31.085392 -2.3239195 -21.340796 3.4464798 -15.021402 -14.5758 15.831897 0.04286082 15.060379 18.531548 -12.84536 15.661824 11.820719 18.840569 -2.41488 0.5567801 -5.460138 -3.6003854 29.776276 10.431325 -22.617914 -26.025988 2.6471193 3.1148505 -9.31222 2.4527967 14.457223 9.122475 -2.5689864 1.7374804 11.010924 16.766464 5.635752 27.95833 -5.0620165 -1.1722022 -3.3742712 2.4183831 2.2143004 13.852415 8.402188 3.800871 -18.275206 -3.009763 8.655757 9.814399 4.623865 -13.499134 1.6999182 1.7475073 0.07554874 5.4024534 -9.642037 -3.3953316 9.49488 -18.064404 -1.6443713 -0.34580895 -14.35566 -1.8042418 21.197598 -5.888346 -7.756835 10.8393755 -11.373558 10.37689 -36.002243 2.5564814 -10.949917 1.1012677 -13.04788 13.851021 0.7734426 6.473187 -12.415068 -10.316713 1.9489646 1.8719835 25.938679 0.43839455 -9.106186 3.260825 0.42352837 -4.4486213 7.2968397 -6.744016 8.270437 4.6537814 4.137425 -5.0245223 -7.035595 14.91557 11.606985 -2.284278 -1.509537 1.8565674 3.375022 -4.3865066 10.209916 -19.363926 -12.219921 -7.555726 4.118728 -11.094995 0.3964979 -10.172538 14.89537 -2.1577575 0.23141742 -12.470833 14.898122 -7.1619177 -10.782447 -5.6055665 5.6665897 1.9052477 5.5991416 23.460258 -8.979804 -13.9713955 13.603851 -6.6503797 -6.8842254 -5.079706 -9.387792 -5.841189 18.168327 6.009711 4.451306 -4.275624 12.654286 8.82121 17.582403 3.8262358 12.773312 -1.9812356 9.273882 -15.600332 8.282203 -0.9882242 9.218451 11.888938	(S)-1,2-distearoylphosphatidylethanolaminium is an ammonium ion that is the conjugate acid of (S)-1,2-distearoylphosphatidylethanolamine, arising from protonation of the amino group. It is a conjugate acid of a (S)-1,2-distearoylphosphatidylethanolamine.
24778732	8.068155 14.129792 5.094433 -13.017774 4.9702005 -12.128231 -8.661875 8.865771 -13.669455 10.925123 21.531967 -15.088887 6.6865873 0.9680966 0.08653177 -9.719237 1.8510778 12.991023 -25.325771 2.024003 -7.4954405 -7.6102405 0.38005972 -21.778105 -11.133458 14.170277 0.25020084 23.08249 -12.664205 -14.815599 0.4694969 -12.2081585 -6.4531493 10.317256 22.064415 14.644245 -5.9900827 29.12559 -2.1365857 13.02664 -3.1611736 -18.132687 -5.263387 -7.594293 -22.501873 3.6311533 0.34375957 4.1203036 -3.20285 8.670292 19.749851 7.38317 15.895306 9.701016 12.011955 -16.20718 0.5832101 -1.9737717 -2.339991 -9.702583 -1.1654499 -22.651001 2.4879727 26.72444 9.360719 3.8788426 2.3158216 -3.993173 12.15265 -12.033606 2.4406497 -1.8334541 -11.959495 10.860773 -2.7324095 5.8914604 -9.527841 15.456284 6.306794 7.280541 -11.623951 -1.1254332 1.7362033 16.990734 3.4920592 -0.83191645 6.8207235 6.421732 26.62187 -14.721613 2.7467952 10.402919 16.5364 -5.1857877 -4.524689 -0.53378844 7.0437346 -0.47378498 11.528101 13.374555 12.076835 8.189915 -9.688023 -1.6928852 -22.621674 9.931581 2.7784889 -2.9798238 10.356628 22.071531 -12.584562 5.8185744 -22.956762 -5.898114 4.6215963 7.6771345 -9.951567 10.627954 13.888145 18.125998 29.522253 3.209242 -8.117042 0.48040932 13.885178 -42.524124 22.2808 29.537891 -1.1832901 21.647993 23.554691 -16.50407 -10.786154 9.399538 17.823162 -3.9152198 10.41499 4.4121027 29.15745 5.625251 -11.816194 2.2097874 2.1285264 9.266021 25.316404 -33.3686 -6.6913013 26.121923 -19.318174 1.0227125 5.777461 -0.37365374 -21.703463 4.2920685 -9.913805 8.951077 7.5336905 23.696884 34.548607 -5.020623 -22.628735 10.706145 -11.577843 -14.949791 20.403255 0.093051255 10.38057 23.10149 -11.25478 16.199368 11.219905 21.350595 -1.5578499 5.724623 -3.4575412 0.33956867 33.283474 9.121162 -20.349667 -21.722933 2.2322729 5.664511 -11.066017 -3.0065603 16.076159 8.005138 -8.073502 1.6554534 9.315093 16.269098 7.549575 29.692879 -1.6170018 -3.5723677 1.546134 4.617444 7.020421 13.3035755 9.592174 5.3023844 -12.324548 -0.9723292 6.8812904 4.712215 8.816344 -10.700842 1.8795066 -3.9238262 4.3453684 2.0766103 -11.151265 -0.42813292 11.072028 -19.314636 0.19692011 -2.22776 -6.335092 -5.1433005 21.206543 -7.3701367 -8.487878 16.685156 -13.566903 8.272519 -37.497444 4.3568883 -14.835804 -1.7425343 -10.000171 12.564135 8.649162 7.486298 -8.398764 -13.896627 6.1381555 1.8828768 26.376299 -3.5410542 -14.905091 -4.5082803 -2.7202415 -2.9140403 7.29334 -7.706393 5.75104 7.6167417 0.82410526 -1.460253 -6.5434613 20.466303 13.192266 2.937721 -0.3880484 1.9394909 5.976209 -7.0048304 15.25595 -13.498297 -15.824566 -11.2560425 8.922047 -11.77721 -3.447178 -11.8865185 15.313916 0.81918836 5.8578215 -12.05724 17.136545 -7.308305 -12.012721 -4.9931874 5.6657643 4.4208546 3.513397 27.726109 -5.7602425 -8.120562 16.46776 -9.607484 -9.216731 1.4266546 -10.500515 -0.67394316 17.84593 12.038542 6.5356727 -8.955619 12.728436 11.349285 17.251696 6.7177596 13.496209 -3.9432106 12.699163 -11.887852 4.319348 4.4211326 6.566801 10.141168	1-hexadecanoyl-2-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:4 in which the acyl groups at positions 1 and 2 are hexadecanoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
46878396	3.4729936 11.839428 1.7822325 -0.39924464 4.066169 -14.631865 -2.540644 7.4711103 6.5459046 5.7403336 7.539728 -7.8939314 -3.61132 8.639384 2.375351 -4.485271 1.7854155 -0.16934636 -17.295555 7.6528206 -8.560511 -9.257323 -10.766949 -4.6594677 -9.143633 3.634129 -2.2400982 8.144949 -3.2310998 -7.8188214 -0.25912118 -1.5383179 1.4074978 5.9540997 12.166801 1.4592127 1.7314188 7.414382 -0.77915126 -2.77534 -7.2801795 2.43838 -1.7310934 -3.7909615 -7.333092 0.3054795 4.957078 0.45004922 -1.3873811 4.3544126 11.95753 -2.832581 6.948143 3.1319575 9.764399 -3.90406 -2.827141 -1.9184387 -7.342926 -4.0362654 3.3382668 -5.1001678 3.906276 5.199989 -1.9195937 0.59112847 2.7529848 0.44519475 3.3673563 -1.151637 1.9706914 3.9520485 -9.975461 3.9714172 -1.5369742 0.31692362 -10.4477625 7.3165083 2.1283498 3.718526 -3.3249936 -6.934733 -0.8499117 0.7075126 -1.8878876 -1.8614483 9.353049 5.193934 8.606209 -3.1902122 -2.1161382 -2.8135357 3.0889356 -0.27437073 -5.1731515 0.7229545 8.274492 -1.4186335 3.0011961 -0.35179436 5.669077 3.2213738 -10.004109 -1.2641612 1.0493948 -1.1049553 3.8870673 -2.393677 3.690674 9.554896 -7.9681807 -2.980572 -3.8691905 -0.5623522 13.922728 -0.61421317 -0.7305925 -2.028643 8.789982 5.3846607 11.350987 -1.6318012 -15.051832 -0.22991006 6.6368546 -13.792235 15.966116 9.418299 -1.7214447 11.077268 4.893822 1.9081774 -10.21214 9.515698 15.883767 2.395969 7.9115705 0.8058265 12.001233 8.166098 -0.534671 -1.9281175 1.1888686 5.1806293 16.357132 -7.247962 -1.3935356 16.128036 -11.080093 2.7315736 9.723727 1.783242 -14.766376 -1.9927238 -1.00328 5.8077083 12.477514 10.320135 10.629529 -5.021043 -7.087543 -0.14853832 -12.59916 -4.652505 5.631252 -6.8289757 18.236776 5.8045588 -9.115364 -0.7699785 6.7040715 5.558887 7.3237677 -4.786876 -0.77131236 -3.4608026 11.908203 4.599873 3.3170404 -0.9533139 -3.3136663 1.2460042 -4.7117777 -4.2123504 4.0803704 -2.3806343 1.2869546 -2.9567537 2.7385738 -2.7027423 7.817015 6.011971 0.91544026 1.770303 -4.954905 4.0508714 1.4009441 -3.0281746 -3.2415955 -0.22089136 -5.4415636 -6.634811 6.2942667 10.278467 5.06834 2.4789188 -0.47724915 -2.0806801 6.040092 7.674051 -0.029618792 0.07894588 -2.5439234 2.2831042 -3.9907897 5.115164 -0.38926232 5.45713 6.955047 -3.2312899 -1.5627301 -10.272297 -4.2890215 2.9634347 -7.4632688 -7.687752 -4.418824 -3.4584079 2.1587808 -1.3922887 0.45571887 6.586254 0.7904615 0.6487078 -1.2589743 -1.572222 10.17393 -1.8410528 -3.00503 -2.5292387 3.4304447 -3.7357776 -2.4035363 -3.7893603 6.9489784 -1.0555089 1.4648572 -2.905951 -0.62534875 -0.1951915 4.6718183 5.292072 4.2205215 2.594989 1.7481985 7.122374 -0.8548545 -12.7698345 -4.205359 -0.8039044 -0.8237905 -1.1434021 -0.75146735 -1.5216815 4.42929 -3.6571867 1.3634831 1.9638282 3.4210587 -0.338485 0.68070316 3.3217633 5.754332 -3.1240401 14.246053 6.5270147 3.698821 -9.183236 1.0219961 4.1747794 4.590836 -8.749669 -6.85893 -0.3395226 8.215396 -7.650263 -0.6315626 -6.118294 4.1647096 -0.7080578 4.513909 -1.6493597 10.454364 -6.5124083 3.8496597 -7.817779 -5.5700774 1.9253646 3.12925 4.769672	CDP-N-methylethanolamine(1-) is conjugate base of CDP-N-methylethanolamine having a dianionic diphosphate group and a protonated secondary amino group. It is a conjugate base of a CDP-N-methylethanolamine.
70678931	-1.54754 10.928934 5.976766 -0.11240878 0.28855774 -28.827742 1.6961676 -1.3779732 18.621151 6.4635677 -0.6748974 -7.004739 -14.879005 15.01407 8.559733 -2.4372132 9.364259 -11.761685 -37.804325 18.18785 -9.059233 -21.694384 -15.909893 -6.661608 -15.263451 3.2508426 1.6904954 11.465967 2.531739 -7.231429 4.105527 -2.0453095 3.9309278 13.268816 27.282394 -1.5599765 -8.372616 15.220891 1.1336381 -1.9137505 -17.841618 6.280358 -2.6486704 1.3068025 -2.3994334 -1.205088 -1.0234137 8.656258 -0.15713684 30.423487 9.731939 -6.723162 15.117046 0.41003036 21.507322 1.5615873 -6.608031 14.013345 -7.3720026 -2.7865722 5.555808 -10.781958 -0.4717118 11.502201 -7.720791 -3.5835474 5.516479 7.713561 -0.59612066 -12.710593 -0.4497462 6.835798 -13.793105 8.141976 2.1238253 -10.27263 -24.939804 18.76884 -1.2275048 4.928381 -13.401007 -10.04751 -6.222937 4.049913 7.744881 -3.5562692 13.252151 2.3408592 12.293796 -5.9568458 -1.5036253 -0.6268145 -0.4226436 2.7977715 -2.311805 -7.4877687 11.492496 4.3017344 1.8319073 -7.0421214 13.731835 -2.1937165 -19.593552 -0.9025028 15.740193 8.49848 -1.1422114 0.2243244 1.3015335 7.0302806 -10.769566 8.795153 7.64328 -3.2563207 22.523127 -14.495839 -6.7968264 6.7091794 16.419382 10.217566 14.233099 5.2759614 -17.675863 -5.5146265 9.574122 -31.071867 23.17681 10.041629 -19.676369 11.313116 -0.6252662 4.9460435 -18.548246 24.483255 31.691362 8.017819 9.413149 -3.4978948 19.624453 21.556599 -13.468927 0.090525724 4.6609406 4.950721 31.47956 -8.6795025 -12.457499 24.093332 -19.208195 4.138124 13.767598 7.2986307 -14.044994 4.3421555 -1.4110395 9.959936 27.680952 15.088777 28.344038 -7.1342683 -27.495855 1.537961 -12.7278385 0.2542654 7.40046 -3.596029 42.345985 12.012846 -16.915379 -1.2019608 12.702993 17.247591 10.930043 -3.455167 -5.066914 1.2943046 17.638939 17.754984 -3.5565517 -1.0411695 -15.986342 4.405372 -14.779431 -0.20235632 2.017566 -6.662135 4.8395467 -12.857177 5.1145167 -1.8125265 8.511438 8.290235 3.563115 9.426238 2.3241262 11.593774 2.296371 0.3474251 3.3078458 4.657557 3.540718 -0.8662185 9.020491 20.366821 9.938753 -0.65341014 -4.71265 0.7849404 -0.9322551 13.0772295 3.4867768 -4.1462836 -13.476693 -6.9681997 -8.8222065 12.459145 -1.2259734 0.5813885 5.6927023 -10.46687 -3.7922575 -4.358186 0.8634836 14.269617 -5.952547 -15.561043 -14.739733 3.7016726 8.523774 4.9901614 2.3137043 4.139814 6.031945 2.9896774 -4.4244027 1.9051946 17.634071 -1.3292565 -20.367832 -10.109534 -6.685742 -2.481399 -1.2072076 -1.0721325 12.601182 4.097674 2.4389253 -9.877942 -3.1547723 -5.146654 4.771218 4.3737507 -10.2158375 7.8779106 11.084833 13.068667 -0.21575952 -22.398016 -10.138628 6.831594 -13.419208 -8.573006 2.7653801 -1.0652812 2.959177 -7.0702715 9.826452 6.378336 13.926188 -1.3196844 2.0079298 0.4956609 0.95938104 -1.0147294 23.79394 19.513712 -0.95564985 -10.84214 9.665513 8.996609 1.3926376 -6.359633 1.8500569 1.5905974 13.542191 -14.757085 -9.588155 -7.5022264 18.193993 4.5052295 4.000995 -8.947892 27.172525 -2.2976031 5.915303 -21.963299 -3.6100848 -6.2036386 10.458995 6.4857464	Alpha-D-Abep-(1->3)-alpha-D-Manp2Me-(1->3)-alpha-D-Glcp-(1->4)-beta-D-Glcp is a tetrasaccharide derivative comprised of abequose, mannose and two glucose residues in linear sequence, connected by alpha-linkages (1->3), (1->3) and (1->4), respectively, and with beta-configuration at the anomeric centre.
53477578	6.2527676 18.876736 -0.86414766 -21.138294 5.2433047 -14.027454 -15.006559 13.93131 -11.7677145 9.795598 14.862334 -14.975639 -0.38111478 0.26575267 -1.062833 -12.587454 8.476125 5.3382287 -19.926996 13.632753 -20.065065 -11.091523 -15.262572 -29.652948 -9.969105 7.5078177 9.728813 27.230104 -15.9758835 -14.790488 -4.009155 -5.2494316 1.822104 17.13035 11.779857 9.749019 2.3218079 27.688457 -5.369625 12.201874 -14.08363 -6.7007384 4.912919 -2.2209764 -17.977703 -1.9311703 9.315971 -5.2883916 -8.990578 13.143046 19.820774 1.4389663 8.249704 5.6370277 4.7571764 -6.714708 3.042429 -3.694742 -7.862388 -6.0664787 2.17207 -7.7591953 5.952985 13.277575 -2.3504217 8.064767 3.245356 -3.0644324 5.8069386 5.822064 0.9059267 9.328196 -10.883598 6.5289392 -8.306468 -4.1352096 -10.193903 14.416459 12.562091 15.067538 -17.997595 -17.75886 -4.9172907 9.550576 8.535501 -12.990169 3.3294964 6.937406 32.135395 -7.1446147 -3.1067486 2.5741727 -1.3602617 10.737796 -8.409882 0.25143057 0.048952863 -11.437109 -7.455883 9.38045 5.2169995 0.1973714 -16.618422 -11.085724 -1.6449398 2.5577278 -0.061966516 -15.130722 -0.48788798 25.431181 -18.16825 -2.807562 -15.433168 7.4151964 17.331017 -12.89818 0.26016602 6.127057 4.9408836 25.243631 13.532661 -2.38725 -18.095661 -4.1909537 15.60343 -32.63133 30.188747 21.89135 0.25214392 18.845636 27.56737 -10.657079 -23.47865 24.733366 20.998411 4.0455623 0.41154355 -4.8463044 28.84194 12.707838 -7.438588 -2.1918807 4.7958903 18.88557 24.424725 -26.583595 -8.560153 27.33303 -22.153568 5.6830974 13.209767 0.41110927 -8.653696 1.2332495 -8.2303505 1.8654552 19.398943 14.706873 23.005568 -12.900437 -27.713474 -3.7286022 -20.578176 -15.5147295 12.758523 -17.934618 26.416447 15.285458 -19.088434 1.8554007 -0.12811954 6.262875 11.251155 -6.4536576 3.7323613 -9.64837 23.625643 17.258718 -25.352848 -18.701271 17.970217 -0.124105506 -14.610264 3.9267194 14.030293 8.264312 -8.286271 7.5796256 2.0587819 12.123884 23.109388 14.882335 1.6562753 -5.707247 -16.36771 0.51326245 7.4802995 7.8271565 3.9465969 1.6272148 -12.776906 -15.360509 8.323303 16.264305 1.7418042 -2.949967 7.075412 4.911348 4.2162232 18.84589 -5.723083 2.2492504 3.2117634 -10.309261 12.335021 4.7155924 -14.869846 -3.327433 1.230598 2.1127498 9.881702 3.1995885 -18.695326 -2.215724 -26.835333 -0.9433876 4.048166 -1.8668622 -6.27867 2.6512003 -4.2609234 6.9483814 -8.75233 -10.74552 4.241366 9.926642 11.469114 4.695875 0.25300142 1.7115413 13.402064 -7.125778 -9.135062 -5.426684 1.1367211 -9.3153 10.503494 1.9314586 -13.553938 11.483131 20.595903 9.461128 14.431994 -0.4396392 -15.330415 2.2511492 20.315554 -23.09716 1.7977501 -18.143312 1.2716452 -15.760986 -7.7481103 -1.0026269 2.0984948 -4.1728926 -1.3809799 5.1741858 13.5328455 -3.819957 -7.8138433 0.1787295 13.824438 14.833397 28.335955 -1.2714014 -5.0516157 -10.736783 -5.063333 -4.9473886 -19.515726 -9.417681 -11.689455 -0.00444072 17.557755 -7.938892 2.9991329 -3.1690526 15.320127 -2.3627748 17.028751 -0.47781247 21.645403 -4.0005145 11.915514 -21.27514 7.1074677 1.3018942 9.326351 15.369782	N(2)-[3-(2-{2-[({1-[(1-{3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]piperidin-4-yl}carbonyl)amino]ethoxy}ethoxy)propanoyl]-N(6)-(5-nitro-2-furoyl)lysinamide is a dipeptide that consists of two piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a dipeptide.
64965	1.2584791 9.429515 -4.4908123 -4.617145 1.411267 -3.473276 -10.080669 4.7181635 -5.833388 4.1065207 7.0662265 -6.100664 1.986031 13.194063 4.2503123 -5.659131 2.5984886 1.08594 -8.862433 5.0828905 -3.7653785 1.4365232 -1.2750127 -4.2315116 -2.0823917 -1.4935963 -2.6371665 5.56409 -1.88306 -6.3243666 -1.4467177 2.0295672 2.7953777 4.086735 0.5139468 4.743865 5.215597 0.94162637 0.4583642 -2.6463583 -2.4372761 3.0481684 3.0439072 -2.918203 -4.471411 -1.3627571 11.167438 -7.145055 0.13657314 -1.6938682 7.6969676 -0.5333395 3.4444227 3.026989 -3.0469866 -0.41091934 -3.0355053 -7.5533595 -7.38265 -0.4532465 1.5611559 -1.6120281 -0.16289504 3.2688894 -2.2849267 2.8987584 -4.6699076 0.63900304 -3.7129724 3.746365 -0.13628778 2.4395218 -4.974876 -2.2422562 -2.83755 0.021636758 -4.9882083 6.8093243 7.350108 8.176445 3.9569771 -3.4725738 4.5130243 2.3575885 -5.552568 0.19974631 3.3420978 -2.8629394 9.316005 -3.8723712 -5.4127493 -9.692256 0.7774329 -0.10213028 0.11990751 3.6442645 -0.45632416 0.29548055 -5.8418183 2.1426406 -3.0121708 -7.039419 -4.749355 -1.871669 3.0620785 1.0481719 1.9514914 -4.0000215 1.2791383 2.6783931 -2.1015189 -3.182622 -7.162301 -6.584593 6.9931006 -4.1078978 4.865897 1.8401134 0.35850585 7.426248 3.2117853 -3.34182 -6.1566014 -0.17448014 9.71961 -8.172345 8.285763 3.8913698 2.577123 2.9683907 6.307998 0.3093709 -10.30508 1.7262013 9.05176 3.0033128 -1.662956 -6.9955845 0.98651826 6.8825636 -3.314231 1.1220305 -0.54832184 4.311503 11.498246 -6.447778 -3.2553306 3.782138 -8.078924 2.3508906 11.736857 -7.412679 -14.4667015 2.0417764 -3.761466 -2.5233738 1.7396748 0.9851549 0.7096163 -11.569595 1.9406754 -0.74847716 -8.780016 -1.707933 4.6211486 -4.447173 12.339041 4.4024296 0.028297387 -2.2688682 -0.2233462 -4.694048 9.372307 0.20655362 5.126361 -4.123542 4.405754 -0.6110552 -4.891922 0.9869852 8.818986 -0.021778893 -3.580623 -4.01114 4.650511 -0.07104562 -9.147777 6.183344 -3.1988904 -1.5245177 12.453173 -2.245697 -1.8365664 -4.481707 -5.036142 -4.9912863 0.43794855 -2.6777396 -0.46586004 -0.5819859 4.9175124 -11.784279 1.4175928 3.019493 0.34668428 4.2329698 0.9565966 -4.061034 10.213107 3.9745522 -0.49135417 10.745815 5.286241 7.8659825 6.041608 3.7907617 -1.0829823 6.547611 -2.704307 -2.7959406 3.759506 -15.447273 -6.7709136 -5.579927 -9.38947 -0.8696767 9.8773775 -7.295416 3.8555744 -5.3098993 2.165253 10.678573 4.3927917 -3.2426286 -1.7961725 -0.06421713 -4.841414 1.0773041 3.5881944 0.014222562 1.2318069 -9.91543 -7.3289833 0.45007697 -2.350375 -2.1545959 6.642194 1.0978016 -5.757178 2.215467 0.6948646 8.640519 8.93198 -2.401271 -4.48835 1.1533939 4.157198 -3.840333 0.8859731 -10.011728 -1.6105019 -1.3116304 -9.613975 5.433648 -7.1835194 -1.2794228 -5.2269616 2.0660777 -0.36627686 7.399994 2.083443 -0.6138176 4.027434 9.33382 11.107256 -8.6060915 5.1484404 6.0606327 -1.2802303 -1.8549469 -5.5897474 -8.094021 -5.8123975 8.836986 3.5571258 -2.551094 6.1739626 -1.1466851 2.0333703 -1.5640324 1.7466662 2.0364802 6.5338902 -4.317713 3.2225273 -5.7674127 0.12854722 5.179241 -0.86074865 2.2145157	3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide is the bromide salt of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium. It has a role as a dye and a colorimetric reagent. It contains a 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium.
9859211	-2.6363208 1.8844743 -0.64507425 -2.1317916 0.42313126 -2.338804 -3.8161573 -0.15129524 -3.4476147 0.83963335 3.8679185 -3.6212382 1.0295427 5.0074506 2.780453 -1.2962412 0.6677007 -0.38029346 -6.353964 3.981962 -3.1028004 -1.2110018 -0.7822195 -3.5050266 -1.3415381 -0.09442823 -0.39204177 4.7986817 -0.73829985 -2.7545636 1.7866961 -1.8266212 1.0433757 2.595794 1.0872715 2.5793948 1.0332581 1.8619848 -0.74195135 -0.21772295 -1.1015534 1.1488924 -0.6155242 -2.6598358 -1.032424 -4.038672 3.907198 -2.2342696 0.51460814 3.5830123 3.7628362 -0.5563997 1.8955479 1.343765 0.37249544 -0.5255502 0.6747972 -1.3010459 -3.6320248 -1.2766321 -1.6426468 -0.8971459 1.4738448 3.4183059 -0.3736182 0.55961967 0.3610258 0.13476816 -0.7159731 1.6344588 -1.1480348 2.4880126 -2.666949 0.81690705 -1.1650381 0.16376667 -2.9477835 3.6836462 2.8886468 5.1795506 -0.98049796 -0.32855985 -0.35559145 1.4243442 0.011361733 -2.1910937 0.8607695 -2.4933681 6.3542423 0.053691056 -1.6640513 -2.3333433 0.24285272 0.9587349 1.2755002 2.2153008 -0.52923083 1.5015914 -2.1746945 0.19563171 -0.30464166 -2.0880675 -2.9770777 -2.047917 1.3757067 0.78224885 0.52525854 -3.6595838 0.93945426 1.4102099 -1.5264957 -4.021966 -4.4985466 -1.0161409 2.9724064 -2.2721002 3.010662 2.176443 -0.27567407 2.6686425 1.1250083 0.31912053 -1.2641642 1.2806444 4.067318 -5.0325203 3.7999313 2.9359066 -0.34100997 1.7741246 4.721301 0.09099483 -5.121015 2.895333 2.6921854 0.89725274 -2.260863 -1.9395511 2.3787653 2.301253 -2.6592922 -0.48999915 -1.0086404 1.61007 4.6649313 -5.9675326 -0.4113585 0.5456449 -4.681706 1.5245959 3.5308626 -2.7939813 -7.3757052 3.0410054 -0.97085714 -0.31306618 2.5206718 0.14152427 1.7623867 -4.2653594 -2.7096517 -0.64287955 -2.7032428 -3.1484177 4.044772 -1.0272588 5.109826 4.222071 -1.6373416 -1.9980992 -0.34174138 1.4626235 2.7342505 0.039212964 1.254292 -3.1821208 3.5449677 2.728442 -5.9527154 -4.0891733 4.619706 -0.05347184 -1.6260289 -0.15971106 3.7679431 0.111252576 -3.670407 2.6213717 -0.13258502 1.9277067 2.6999636 -0.1676406 -0.71725 -2.3835635 -1.6724701 -1.6120832 0.43238702 -0.4170121 0.7437608 -0.3202939 1.4643811 -4.2709193 2.0766668 2.3572435 0.07090658 -0.31290945 -0.034913633 0.23754686 3.2093687 1.825214 -0.8043153 2.8632145 0.48337704 0.04182908 1.262521 1.762158 -2.1891184 3.1048093 0.16247287 -1.5606823 1.8885689 -4.4339013 -2.9229054 -0.7723709 -4.80466 0.20757441 3.631202 -0.5872049 -0.24039748 0.18185961 0.4306317 4.7803507 -0.99596655 -2.253812 0.8852699 0.60746276 -1.493071 0.20321724 0.6618412 0.31094792 -0.059546903 -0.8282275 0.48048925 -1.2487979 0.5470557 -0.9819014 0.94345653 -1.2340014 -2.5252318 1.6849608 -0.26198354 3.3366942 3.7012653 0.3030049 -2.994409 -0.97708994 1.6583446 -2.6192405 0.3273632 -1.9543684 -0.8929714 -1.518456 -3.297241 1.3447227 -1.9209443 0.08922508 -0.8957548 1.3247764 0.8877827 2.5158875 1.014162 -2.7479973 0.73271495 3.3039238 6.2596607 -3.9214504 2.5550265 3.3118796 0.8229632 -0.3968151 -5.331097 -3.6786237 -4.3928065 5.40553 4.684587 -1.0679091 3.0017807 0.30341554 2.864866 -1.1135736 2.476808 1.3492752 4.386439 -3.76378 -0.010137033 -3.11096 -1.1924667 0.65729463 0.14358394 3.3058386	Methoxyphenamine hydrochloride is the hydrochloride salt of methoxyphenamine, a beta-adrenergic receptor agonist that regulates norephinephrine and ephinephrinein concentrations. It is a member of amphetamines and a hydrochloride. It contains a methoxyphenamine.
62406	-1.9477075 0.5837315 -1.7541476 1.5304061 0.5144435 -2.3003538 -2.865851 -1.062656 -0.70003927 2.3292625 3.5712001 -0.894526 -2.4090157 2.9068193 -0.7283882 0.06934181 2.6265676 -2.628915 -5.0096917 3.2791793 -6.464952 -0.47491282 1.7317445 -1.4527713 -2.414863 -0.83462095 0.5455964 1.0647078 0.76532507 0.0661867 -3.1573195 2.06203 1.218661 4.458138 -0.56842536 1.3395475 3.7839303 0.97878283 -1.0153596 -1.3007336 -1.5401158 -0.8699652 0.59743583 0.6600499 -3.9118237 -0.8482477 2.8030436 -2.1629097 -0.43860793 0.88403606 1.0682936 4.023055 3.172804 -0.44296843 -0.880425 4.1710734 -0.56932247 -1.7051331 -1.6330265 -2.0361168 3.389623 0.43802786 0.9899947 -0.57580465 -2.0350537 1.0184449 2.0889735 0.63712674 2.497655 1.0029635 -0.9410312 1.6126797 0.66966903 0.18875076 -1.808583 -2.98655 -0.36942625 1.7504575 4.3926415 0.20316876 4.024502 -1.1352199 -0.93132025 0.41505778 1.9181448 -2.467073 -0.729826 1.4860246 3.8295012 0.89486706 -3.2187288 -4.4608593 0.10787308 0.7126085 -0.2001654 1.0868313 4.2929 -1.8064692 -1.4313909 2.4892113 0.13236272 0.18932366 0.44634777 0.3329877 -1.4072673 2.0203717 -1.2330946 2.1839893 0.66983 1.8040395 -4.932569 0.3648826 1.6305462 -1.8964604 -2.4341097 -1.1368897 -2.9387054 1.2646989 -0.8204576 1.9115834 3.1272185 -2.1063855 -3.2077856 -3.309715 -0.49416542 -1.2981428 4.381857 1.7407789 0.04831929 2.779853 2.0771646 -2.567526 -3.6665998 3.5019634 2.0415604 1.6850381 2.1314394 -2.6160662 0.52913725 0.4888051 -1.2539333 1.8426013 2.213036 2.943532 4.843012 -4.155931 -3.6671178 3.565432 -1.2730981 0.8898936 0.59448206 -4.262125 1.5761452 1.7287835 -1.0986825 -0.9770442 2.593984 1.8400558 0.40470645 -0.21188156 0.71311414 -0.30457228 -1.7597613 1.9482299 -2.5668237 -1.7177876 4.4831314 -1.3346239 -2.2604346 -1.2828876 0.11954138 0.34211674 4.4140425 0.17282456 3.3317971 -2.2374272 5.1189156 1.8203881 -0.48291492 1.2974212 2.986128 3.141776 -1.0527935 -0.6257059 3.38903 1.6490868 -2.4353352 0.6955056 2.882415 1.6557417 5.724333 3.3310847 1.8115273 -3.0486894 0.68991244 -1.2734195 2.9023926 -0.34856218 -1.8800093 2.3035142 0.1317267 -0.8135435 2.275299 2.1249585 -0.09178948 2.002899 -2.5279863 -1.1021373 1.8027625 2.5689373 -2.3841512 1.4525598 -0.229542 2.2207756 3.8591447 1.6911268 -1.4898161 0.973369 -4.405921 -0.68904924 1.0810306 -1.6648562 -2.4999743 -1.9032851 -1.5459863 -2.604367 -0.54297036 1.8950647 1.870851 0.60590917 2.413204 6.5838885 0.90256584 0.2460499 -0.018697828 1.8244231 -0.68523866 2.559891 -0.89104265 -1.460639 0.29687446 -0.059705377 -1.0195149 4.1282115 -0.78624004 0.34068608 3.850439 0.8978245 -3.8138504 -1.0091336 0.47857565 3.9757562 4.302963 0.30694848 -4.0806203 0.60034347 0.699208 -3.2937665 0.6613223 -0.6415895 -0.79438883 0.8676047 0.1069219 0.6105369 -1.4615363 -3.5387778 1.490813 0.008940607 0.89667106 1.1037726 1.346931 -0.49932495 2.2209995 2.1384232 6.735507 -1.2685252 0.5493024 -0.60214806 0.6966815 -2.3157182 -4.276527 0.27377957 -3.9031136 2.726657 3.9830308 -1.9320796 -0.6314385 -3.3113286 1.0142944 2.9006257 4.2748985 -0.16991338 3.6755757 -1.5369159 1.0553063 -3.693981 -0.48753276 4.2312937 2.9349093 1.7275676	Triflic acid is a one-carbon compound that is methanesulfonic acid in which the hydrogens attached to the methyl carbon have been replaced by fluorines. It is a one-carbon compound and a perfluoroalkanesulfonic acid. It is a conjugate acid of a triflate.
9543989	7.3820047 12.787801 5.7147107 -16.682693 1.1489854 -10.572285 -9.791899 11.713663 -13.430235 10.771951 16.230387 -15.140642 7.352925 -6.5201135 -2.9370308 -10.074028 2.7727177 16.04383 -21.987595 -1.7530555 -8.248913 -4.934823 2.8022892 -27.551632 -7.2437477 14.6034355 1.5639147 23.150242 -14.293904 -14.128987 1.8849995 -12.359681 -4.810901 12.795757 20.052217 13.448106 -9.028705 29.483322 -3.3909864 15.67469 -2.749855 -19.568388 -2.5449352 -8.047906 -22.94082 1.8064313 -5.076972 8.579927 -3.6506824 13.54915 17.63553 9.956533 14.905119 13.1392565 9.651543 -16.931133 1.7443602 -2.9210546 0.53210896 -7.851048 -3.5004952 -23.951258 -0.05343979 29.68156 12.367248 2.8428385 0.76936084 -4.0518456 13.032725 -7.376575 1.7450734 -3.1369383 -12.666518 12.275098 -5.5526576 2.8196666 -5.7890706 16.49793 6.4993954 4.7176356 -14.723133 -1.6830151 1.8105314 18.282816 4.7564106 -0.21585037 5.643467 7.3590503 28.740387 -17.61725 6.73825 13.28281 16.305786 -3.1219144 -0.41516787 -3.3642073 5.115032 -0.70466286 13.543326 14.2307205 11.543427 8.496423 -12.024807 -2.252871 -22.017448 12.147452 3.4856758 -0.33743918 8.625183 20.771479 -10.052109 10.044375 -22.608135 -5.333321 -0.33866102 2.0787268 -8.239969 10.913557 14.870169 21.151926 28.458374 5.774416 -6.9363785 -1.4652666 12.568405 -39.101624 18.37514 28.089577 0.7162546 19.480055 26.932901 -17.018913 -9.561583 10.1181755 18.28127 -6.5232153 8.31412 7.009851 30.546244 4.1484375 -14.808685 2.2450378 0.4506723 10.272514 23.986244 -37.568462 -10.459918 24.00756 -21.1311 1.7610251 3.805056 -0.40358663 -18.684832 6.489477 -10.097953 7.7154207 11.462307 24.193941 36.70562 -4.780968 -27.798355 7.7076774 -11.274318 -17.148607 18.357008 1.7064568 12.367829 23.523521 -13.275238 17.78712 10.732513 20.023504 -4.03939 5.380852 -5.5537643 -0.37295675 31.37796 11.076885 -26.681046 -26.052095 3.4392793 4.1215415 -11.045834 3.421963 16.69288 10.656176 -6.2772202 1.7916691 11.447426 19.484901 3.4244742 31.522535 -3.6455812 -2.4818635 1.4180347 3.5831919 7.4411755 15.865615 12.139843 5.78354 -14.30868 -0.32100344 7.6929493 6.9947276 4.5724072 -15.713746 2.4492836 -0.78897905 2.044082 1.8246818 -12.152696 0.20514318 13.734344 -23.269295 2.9052646 -4.483431 -11.581369 -8.3917885 22.327812 -7.677589 -8.237878 18.549326 -14.803015 12.61905 -43.15451 8.249308 -13.299985 1.1105491 -14.559008 14.973896 5.617348 5.2679896 -10.412739 -14.109757 4.078546 2.853018 28.53422 -2.600904 -12.929396 -3.132996 -3.7452848 -4.781634 7.6246214 -5.9805703 4.8364863 8.333839 3.9182928 -3.6582763 -9.545668 22.23593 15.950194 -2.5959141 -3.455578 2.5526903 6.020184 -8.628584 17.890078 -16.191328 -15.67932 -10.477733 6.588748 -13.953744 -3.533984 -10.602075 13.234535 1.055639 2.6649914 -12.787493 18.076609 -8.3357315 -12.3270445 -9.09965 3.8289063 6.8534446 1.1640806 29.316156 -8.734056 -8.202656 18.097492 -10.151225 -13.9865885 2.7205467 -8.273408 -3.9889154 20.046982 13.770748 4.712679 -8.7717905 15.90347 15.4624 18.929014 6.5390224 14.914376 -1.4769638 10.959875 -13.127852 12.682188 0.069935024 7.007141 11.02182	1,2,3-tripalmitoleoylglycerol is a triglyceride formed by acylation of the three hydroxy groups of glycerol with palmitoleic acid. It derives from a palmitoleic acid.
643963	7.8624654 23.408333 3.9295757 -10.000453 5.592571 -27.094458 0.08058119 16.303501 0.8324812 9.6960335 14.67849 -17.513832 -3.1140678 3.1506088 -1.3259746 -6.8814583 3.7313905 7.827189 -34.710327 12.605976 -18.681215 -16.931385 -10.98581 -23.076065 -15.403736 13.025244 0.8217641 20.43446 -10.96553 -11.463596 1.1951398 -5.4024434 0.12042937 15.850746 25.445585 9.848097 -6.361609 31.35337 -4.083006 8.19964 -14.38461 -8.516532 -7.7002606 -11.309043 -26.388369 0.10918775 -1.3566278 6.823613 -2.996697 17.994122 24.080698 4.071799 16.488054 12.53572 22.593372 -14.486891 0.33443415 0.35764045 -9.804333 -11.76842 1.5762867 -25.18768 8.407522 33.91607 5.5320673 4.0848904 0.5050315 -0.79587424 11.932591 -3.1985965 -0.8174427 3.365794 -22.291767 17.537975 -1.3758432 1.0270033 -17.410355 18.688599 2.7689965 6.709747 -14.326007 -9.66787 -2.560135 10.776442 1.8621038 -1.0047692 18.120712 9.791 29.12452 -14.442261 2.280938 8.322085 11.865097 -1.4511572 -3.8691106 -2.845864 18.720781 -4.9084797 16.558064 10.03926 20.43386 13.084299 -19.937939 -4.6558294 -13.805917 5.089157 5.168182 0.91508126 10.388386 23.427183 -16.68876 7.7600584 -13.741185 -0.44512233 12.314775 -4.075474 -5.813416 5.8684583 18.06767 18.402433 27.279186 8.2442665 -31.232458 -1.2388253 10.768394 -35.213223 26.456266 26.740505 -2.835756 20.853806 22.608206 -5.9787807 -17.26353 20.58407 31.66459 -2.3619936 19.134832 3.5203013 34.90832 10.894087 -12.693717 1.8360789 -1.1587894 11.941493 36.31425 -33.831245 -11.926875 34.439102 -25.373667 6.965871 19.05814 4.0392647 -25.1053 3.2927742 -11.2597065 14.166324 28.206074 30.232258 40.413826 -7.5862503 -27.18055 5.787063 -25.155413 -11.459466 15.589542 -4.5267267 33.87832 18.537697 -20.470896 9.921498 18.209576 26.427021 5.5325847 -1.094769 -6.4789653 -3.461012 36.736446 14.735279 -16.140524 -18.920155 -4.016154 2.9445918 -14.517836 1.7115103 17.745173 6.8291936 2.8507507 -3.831149 10.027206 10.466886 9.436146 29.96713 2.963551 -2.4121428 -2.400233 7.864874 7.158623 11.1588745 0.4767071 2.0629985 -18.630411 -6.454252 15.943368 16.050207 11.24381 -6.6951036 0.8585144 3.8256984 5.4807777 15.670447 -4.4064984 -2.7689474 3.1663573 -14.513252 -3.0000489 3.2934368 -14.792655 2.1455555 26.796083 -7.823084 -13.816453 3.8424156 -9.884957 16.466724 -32.68946 -6.8997765 -14.754801 3.8440135 -9.529782 10.827694 2.5675917 10.339233 -11.954469 -6.417694 -2.4491105 0.6681752 30.939531 -3.9620814 -14.945892 -2.1335213 -1.7159469 -2.5422194 5.8037624 -6.5310187 15.851893 2.5693264 -0.2452203 -9.680437 -3.1975417 8.288836 12.27052 -1.4800578 -4.3955293 4.640993 6.0564423 2.843865 6.5680604 -26.84392 -13.760262 -0.9130163 -2.3854928 -12.983653 1.2644495 -9.182014 16.984037 -5.14963 5.526527 -11.756289 14.750315 -10.510017 -8.52711 -0.45995587 8.366457 -6.9212112 15.446769 30.000254 -11.862904 -23.596664 14.330329 -2.4023035 0.32481968 -9.976986 -11.577289 -4.7144165 19.237316 -3.7916925 5.4824386 -9.440815 13.290753 5.0817003 15.80072 -5.766943 19.76263 -4.015528 8.192113 -20.910313 2.0878518 0.82947147 14.499622 14.349653	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate) is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-).
439444	0.68197656 10.044599 0.5561429 0.6154458 0.8326919 -14.517843 3.4143941 2.7418268 7.1132665 3.3831692 1.8647829 -4.35654 -5.771023 7.5207973 2.000327 0.2891896 4.4099145 -3.2427802 -16.182379 9.820287 -6.359079 -10.273268 -8.642513 -2.1489785 -8.191681 1.9921336 1.1241907 4.3286147 0.7303239 -2.3054364 -0.20634331 1.5055019 2.7011497 5.6449513 11.903752 0.9016981 0.32930124 5.943647 0.082569644 -1.2689409 -7.8928623 2.81287 -3.7492304 -2.376269 -6.1291847 1.4377933 1.5852875 1.9047486 -1.5643564 8.712757 7.4636583 -1.3728743 6.0023713 1.3614091 10.6834345 -0.68052435 -2.4143572 4.252073 -5.2512407 -4.1557093 4.1960964 -5.8767776 4.069471 7.928025 -3.7011318 1.6336261 0.9279682 2.5021782 0.8619499 -2.8793526 0.4244631 4.3182287 -9.029287 4.146039 1.8467073 -1.2691686 -10.542804 7.0325866 0.017733365 1.8510238 -2.9044552 -5.7027454 -2.7517364 0.67316484 -0.3861115 -0.784719 8.329753 1.5321668 6.058605 -2.540294 -1.3652546 -2.1675155 1.0270078 0.45795113 -2.07465 -1.0071468 9.292083 -0.29434568 2.8785872 -2.1096864 7.6251554 2.5950427 -9.60795 -2.0687895 3.9353046 -0.9177904 0.35387048 1.7761112 3.5923955 3.9620962 -7.0733776 0.6404212 1.5294861 0.17178145 8.255777 -4.939915 -1.75431 1.6036954 6.1190014 4.1688795 6.352008 1.5809921 -12.937986 -0.48504892 2.2696955 -8.795974 9.826878 6.541162 -7.1863823 6.7779293 1.6495763 4.148888 -7.6210966 8.592542 15.187819 1.3241006 7.710146 -2.9250188 10.308719 8.303266 -2.2321398 0.9281678 1.0532424 2.7438498 13.688336 -5.7097344 -4.652744 10.958918 -8.843826 2.83364 9.220553 2.1430094 -9.936883 0.5939441 -0.90900993 5.0643773 13.570094 7.4714456 11.886065 -4.485045 -8.552197 2.323497 -8.815372 0.3801242 2.4203978 -3.685491 18.002123 2.5991936 -7.589891 -1.8674657 6.766287 8.777337 6.3762317 -1.8975161 -1.0858144 0.07983379 8.875606 5.526265 1.5416327 1.8615999 -5.973201 0.15106104 -5.87766 -0.6297088 3.3491423 -1.9097694 4.6531124 -5.2159605 0.7945125 -2.523948 4.8206944 5.600605 4.4838386 0.1762037 -0.5004392 5.810004 3.2384474 0.30002713 -3.6294293 -0.5856454 -2.0432162 -2.2876074 6.7447147 6.7975464 4.8977566 2.8080697 -1.0704528 1.841227 3.7899075 8.62974 2.9554102 0.2602322 -4.7108526 -0.12754902 -2.1225047 3.3728788 -2.4230897 3.4127076 6.581173 -3.2345827 -4.493217 -4.0306153 0.15129578 6.450841 -1.258918 -8.361839 -5.1669273 1.8047748 1.9266282 -0.40586993 1.1167647 3.2179224 -0.5564475 3.2482865 -3.4394474 -0.949986 7.47042 -2.4396095 -5.793776 -3.3795116 -2.0975902 0.118785515 -1.2240988 -0.65074825 7.5128937 -0.34540895 -3.0746577 -4.1502995 1.209713 -3.0326784 2.1548877 0.9139402 -2.971903 3.957138 3.7506857 5.819541 -1.6300739 -10.041171 -2.9512696 4.3806195 -5.0054517 -2.5694144 1.1750642 0.09052557 3.1857367 -2.322896 5.423206 -0.23850003 2.9232697 -2.5529776 0.06418488 3.3297465 2.1783116 -5.281912 9.607144 9.077536 -2.4632056 -8.839833 2.438404 2.860882 4.6433473 -4.7731304 -2.5900548 -0.8490244 4.585743 -7.61648 -0.37192333 -4.1299663 3.8071804 -0.25127167 0.8367344 -6.83643 8.45407 -1.8917931 0.5654959 -7.3668737 -3.4175282 0.11645876 6.44755 3.1922536	1D-myo-inositol 1,4-bisphosphate is a myo-inositol bisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,4-bisphosphate(4-).
4368810	-0.6661364 3.0353546 -0.97768253 -2.239063 0.1772171 -3.470383 -3.6499367 1.6279007 -1.2009115 -0.14916053 2.5643594 -1.530048 -0.5560151 1.0956421 0.7889869 -1.0501763 0.41872686 0.0036924332 -4.190422 2.2666929 -3.152226 -1.866888 0.12803692 -3.4532368 0.6999614 -0.68878764 -0.42226896 2.3404975 0.056274936 -2.9707904 -1.9831622 -2.8014839 2.2273383 2.1079462 -0.08947474 3.2341108 1.989526 1.1653602 0.29110816 1.525461 -2.8361142 0.5369097 1.9141237 -2.1434762 -1.617614 -0.71032405 3.183507 -2.5167549 -1.8785529 0.8111031 4.439999 0.4770855 2.6750617 2.2953396 0.1554597 0.29853308 -1.5313118 -2.8831632 -3.2325866 0.4801955 0.5661289 0.65682113 -0.37132835 0.9220399 -1.1676643 2.272592 0.31702286 1.2867076 -1.0140579 1.5411192 0.5264386 2.8757255 -1.2450604 -1.1457841 -1.9390354 -0.5904316 -1.4993856 1.389689 2.9072978 3.3773408 0.88644356 -2.6697721 0.38779593 -0.58230066 -1.078338 -1.1973721 -0.49804798 0.36022162 2.3882759 0.61155975 -0.65233016 -2.5137873 -0.27279326 2.0726585 -0.6069123 1.2792788 -0.29669994 0.37609598 -4.298337 -0.4600567 0.1263919 -1.5441116 -2.8003385 -1.7603927 1.1770692 -0.019851744 -0.36205542 -2.3041914 0.6560621 0.27488962 -0.3476414 -3.0128064 -2.180271 -1.3417468 2.7566202 -1.2221042 2.5083854 0.74199915 0.074690655 1.6928844 1.378386 -2.759856 -2.6170437 -1.159327 2.7298567 -1.9580594 2.1590817 1.944506 0.97522306 -0.41303104 2.5610456 -0.02189526 -4.335817 2.6172884 2.628173 2.2655597 -0.49546683 -2.7578816 1.2525153 1.7983636 0.45948958 -0.54526055 -0.76099575 1.0125611 4.405239 -3.807725 -0.44089505 1.5296675 -1.9353899 0.30245322 3.3979394 -2.2344253 -4.6150026 -0.013792634 0.7649918 -0.3605873 2.6129518 -1.4862261 -0.9279446 -3.1050825 -0.77052575 -0.5081072 -2.0947127 -0.83537066 1.5595268 -3.2544296 5.912889 1.7451054 -3.0380287 -0.9509746 -0.7789565 -0.96662 3.788303 -0.5238799 2.313917 -2.240037 1.7786176 -0.44497377 -1.584027 -0.83428484 4.2073402 0.5774378 -2.7242928 -0.637084 1.485496 -0.13891202 -4.466355 1.8816907 -1.014673 0.26931846 4.4150376 -0.003055334 -0.43556273 -1.034902 -3.9130864 -1.5240932 1.9714315 -0.6348706 -1.2309934 -1.2518747 -0.5730083 -4.581129 0.99688613 2.3534749 0.21460469 0.16786028 0.9627012 -0.9401653 3.3406389 1.5118079 -2.0425968 3.095122 1.3030094 0.9398302 3.3380942 -0.16822009 -2.872218 -0.6025574 -0.6144956 -0.90434617 2.1022658 -3.4733217 -3.328455 -1.0070951 -3.3376265 -0.089405045 2.8732786 -2.3036826 0.175309 -1.8212714 1.5643284 4.5507255 0.4908525 -0.1921121 -0.6068839 0.09769854 -0.25684574 -0.7159882 -0.13389349 1.1950665 0.29881534 -2.6831682 -1.335086 1.2146801 -0.8314276 -2.1385765 2.7186837 1.4182827 -2.861977 0.5004301 1.6438962 2.761628 1.326718 -1.4260609 -2.5910397 -0.37227753 2.3932493 -1.396328 1.3360207 -3.269058 -0.17375419 -0.425076 -2.088427 1.224413 -3.1982858 -1.3098744 -1.7143946 0.955716 1.1246222 1.7704797 1.8067324 -0.92900115 2.2450337 5.2260942 4.5857177 -3.0823352 2.2086084 2.3942518 -1.7381947 -0.38422078 -3.7647743 -3.222858 -2.310336 2.3610048 1.0905776 -0.23537186 2.7434769 -1.0382682 1.0366409 -1.2115026 2.7023246 1.7390144 1.8432963 -2.2869217 1.8428501 -1.3025777 0.7676023 1.2885646 0.3739388 2.2227263	2-chlorobenzoate is a chlorobenzoate carrying the chloro group at position 2. It has a role as a plant metabolite. It is a chlorobenzoate and a 2-halobenzoate. It is a conjugate base of a 2-chlorobenzoic acid.
102515033	6.3431835 18.841997 3.0599623 -8.9333105 6.325774 -22.77236 -5.865261 14.573385 0.2323932 8.789986 13.733124 -18.33469 -1.4751134 3.1602626 -1.5760992 -8.660159 2.3969898 7.911185 -30.26128 7.051315 -13.786111 -11.639855 -7.2924504 -20.486832 -10.943725 11.010309 -2.0192192 18.129265 -10.61765 -14.632992 1.3354017 -6.058721 -0.10400361 13.845831 20.173813 8.326142 -5.7624273 25.17651 -1.4461101 6.0811954 -9.982378 -6.3155513 -3.618924 -8.693848 -22.880823 -1.141657 -0.5103011 6.7006783 -1.3252085 14.365738 20.2112 3.7284243 12.161105 11.749191 15.628048 -12.788236 -0.17939198 -4.653335 -6.6703596 -8.494257 -0.28018516 -19.860682 6.2786355 23.908064 3.593165 1.3333966 1.568758 -0.1470834 10.075266 -2.0963495 1.1994796 1.9941905 -17.706223 13.713658 -3.8266711 0.73244023 -12.843607 17.236946 3.64545 6.206961 -12.283434 -9.380872 -0.6597389 11.288723 1.9528941 -0.73973894 14.077577 10.032584 24.120213 -15.017067 1.9641638 5.4026794 11.037483 -0.37545103 -3.3808937 -2.0210268 12.192359 -3.2807128 11.621412 8.9682045 12.528514 9.224601 -16.417376 -2.015414 -11.138625 6.088755 7.155797 -0.61231947 6.511401 22.325058 -12.842306 5.2604094 -14.465526 -3.5129423 13.199169 -1.9558094 -4.0876946 4.707474 16.981 16.616146 24.580952 3.6698248 -24.386833 -2.6507847 12.050959 -30.996532 25.534952 23.790556 0.47004724 19.997852 19.590776 -6.0491676 -15.879721 16.438438 27.811214 -1.7791364 13.25153 6.665764 29.140543 9.842561 -9.583193 -0.89687204 0.44818 11.07838 32.08351 -26.726547 -9.937198 30.448183 -22.026276 5.2972507 15.649192 1.6575627 -23.309544 3.4090028 -10.293797 11.474249 21.438717 25.521564 32.41841 -8.277582 -22.250164 1.1714998 -21.788666 -13.589592 13.995247 -5.3698163 30.11514 18.03698 -14.779332 9.11962 13.311709 16.551256 5.4569616 -1.8182235 -4.308316 -3.780576 31.357544 10.795591 -14.229922 -15.461683 -1.3805116 1.7739654 -11.526967 0.046565972 15.827252 5.300904 -0.9755735 -2.4012623 9.1752825 8.116354 11.402917 22.116686 -0.43192095 -0.8507345 -3.9916074 6.3041825 4.2319202 7.5504184 2.8335097 1.8597035 -15.251635 -7.4093103 10.329222 14.428613 8.440104 -6.9214272 1.9479756 -2.3291388 5.0765715 9.229095 -4.8614874 -0.42203987 5.47012 -9.077962 -2.2451124 5.6121693 -10.1766615 2.1960278 19.695694 -7.7209387 -8.17703 -1.7172171 -11.836835 10.891003 -32.134724 -3.1993558 -12.591403 -0.77146333 -7.2527137 7.30299 3.7387383 9.74565 -8.587291 -7.2224708 -1.9808044 1.614361 26.892994 -0.9312763 -10.724405 -2.5736365 0.9342773 -7.3713393 1.899435 -5.579075 9.957954 2.1320317 4.9675283 -8.045599 -5.339929 9.350975 13.454539 2.512583 -0.5166522 2.7942295 4.8488255 4.248401 7.2821875 -22.401882 -13.604342 -5.9057417 0.18132368 -10.577808 -1.584819 -5.9427752 12.398851 -4.6027255 2.4530768 -7.6316776 12.540278 -5.6520557 -6.9364977 -1.5397352 8.198718 -0.49664354 14.7346115 24.42791 -4.9982944 -16.386505 11.586665 -1.9435532 -2.9417412 -8.819685 -8.641957 -3.2177873 17.17811 -1.3569018 2.9486923 -9.3858385 12.744277 5.508315 15.072652 -1.1358907 19.841286 -4.8741283 8.760415 -18.435875 3.7140384 -0.097929776 8.257212 12.701107	1,2-ditetradecanoyl-sn-glycero-3-cytidine 5'-diphosphate is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as tetradecanoyl. It has a role as a Mycoplasma genitalium metabolite. It derives from a tetradecanoic acid.
21120281	3.2323873 8.901417 3.1498685 -1.089832 0.021247283 -13.96132 1.3286808 3.552687 6.8663745 3.6832807 3.5785031 -3.8802722 -6.6298227 5.976276 1.6306953 -2.5577147 2.2988963 -3.2663357 -13.524518 7.064014 -8.0319 -10.221247 -8.102427 -2.4472463 -8.514094 2.4241965 1.0523397 3.4864287 -0.5303778 -3.4570527 -1.5064884 -1.0366603 1.51924 5.131133 11.650855 1.1053929 0.36054224 6.0251393 -0.45930958 0.5426519 -9.073011 1.031127 -2.7297242 -2.5274782 -4.1460247 3.3048358 2.4447427 1.2463899 -3.159689 6.4895453 9.899835 -2.713908 7.5212593 1.1418763 10.807356 -1.2194817 -1.7135255 2.518854 -6.4283743 -2.754883 5.3398147 -5.2431407 1.4005575 4.320692 -1.0896746 1.8206977 2.7179537 2.284115 0.73955274 -5.303827 0.7182926 3.7744434 -7.8860073 1.9746569 0.05354043 -1.9904189 -11.26767 5.0959926 0.72172475 1.018147 -3.340155 -7.6642027 -3.3027298 -1.248731 0.3003199 -0.6360331 8.584849 3.5930054 5.2235575 -0.5886351 -1.0977273 -1.1568049 0.16401188 -0.569944 -3.7401617 0.22789001 10.043484 0.42130035 2.6615052 -1.7082379 7.361945 2.0608134 -7.9764953 -1.8136972 1.5001099 -1.2510046 -0.19646981 -0.4824314 4.542928 3.6397383 -7.9830313 0.41244262 1.8978107 0.6692426 10.38701 -2.07278 -1.5941654 -0.72787666 7.308123 3.1732702 8.808528 -0.35002697 -13.0306015 -0.8478273 2.6734154 -10.258675 9.630492 7.0491095 -5.0927467 6.3711925 1.4593849 2.7706208 -6.8662786 7.2683234 12.632699 2.9575703 8.395686 -3.6345644 9.240624 6.8891687 -1.4259509 0.27785054 0.40859103 2.9716408 12.643234 -4.9528313 -2.0039542 10.997478 -6.4010563 1.591212 7.749589 3.2288973 -8.744457 -2.3342144 1.0616391 4.1730905 11.543141 6.8336563 9.904909 -2.4984612 -7.8782253 4.106886 -6.9456477 -0.76325226 2.9369373 -4.7415915 14.372104 2.6203816 -9.887677 -0.4925252 7.1132927 8.980049 4.921481 -2.3525848 -0.8351244 -0.76816934 7.5077972 6.0345206 4.856672 -0.17279142 -5.9703207 2.2393985 -5.900697 -2.0830548 -0.6020793 -3.6486642 3.5847611 -3.9570098 2.1354692 -0.79421353 3.488283 7.0321603 2.971831 2.4961882 -3.4650872 2.735683 2.8837607 0.18323958 -4.0841455 -0.37117374 -3.5987368 -2.4600103 5.732635 8.616239 4.573161 3.1300664 -0.46071166 2.7040281 5.2775936 8.6517315 0.75269157 -1.1943976 -4.932832 0.036683507 -4.01228 1.6424302 -0.46328616 2.2533877 6.6603785 -1.7375503 -3.3342488 -4.405674 -1.0554186 5.433941 -1.5745215 -9.054129 -2.7212815 -0.17250864 1.4912678 -0.659225 -0.34605113 4.2177367 0.8332021 2.131006 -0.94177866 -1.1635618 8.53501 -3.671481 -3.698956 -2.5666301 -0.1311848 -0.29453927 -0.9867982 -2.5241258 8.4433975 0.6899465 -1.2554064 -1.0080086 1.6429785 -2.4763699 2.0625799 0.17348725 -1.8999913 2.8748524 3.692561 5.5820885 -1.2515655 -8.833083 -2.2128758 2.6188345 -2.6881433 -1.0503558 2.757578 -0.823141 3.4362786 -2.0906405 1.7976742 0.79266536 4.0813565 -1.6377518 0.37991536 3.8428936 3.9434533 -3.467573 9.967101 7.534229 0.66377795 -8.885328 2.6656122 4.2016444 5.219417 -5.6312966 -3.6654806 -1.3485636 5.3852563 -6.515077 -0.7055168 -5.222166 2.5554156 0.548832 3.5573416 -1.9715443 7.9422364 -2.1682122 1.8740276 -6.541072 -3.9758925 0.86289996 5.758824 3.1800447	1D-myo-inositol 3,4-biphosphate(4-) is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 3,4-biphosphate; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 3,4-bisphosphate.
91852878	-2.7521017 5.8122153 3.502604 -0.2708788 0.72530854 -17.517527 2.0288577 -0.7271443 10.515327 3.866263 -0.590683 -4.697469 -7.5353446 4.685976 3.7816615 -1.6227124 4.40062 -7.7226243 -20.280287 9.255529 -4.651026 -14.094071 -9.66571 -4.783852 -7.5773892 2.1845257 2.7661164 4.8719435 1.5171727 -6.018652 1.8328133 -1.4839562 3.2340827 7.8509774 14.077876 1.1348426 -4.1756477 8.409344 2.8220563 0.64316356 -9.513257 3.76189 -1.0776534 1.3388937 -3.2060983 0.296644 -0.28162125 5.7123203 -1.2045673 18.004267 6.364419 -2.300825 8.570699 1.222569 13.384496 0.22231005 -3.037966 8.4962225 -2.4383204 -1.9439628 4.4654026 -6.3731027 1.6812776 4.425059 -5.728406 0.46134165 4.096507 3.5510724 -1.2342583 -6.7264194 1.5613424 4.226889 -9.121444 3.489109 0.2938763 -5.231242 -14.228341 9.245553 -0.9381463 1.7009413 -8.236179 -7.0451517 -4.893903 2.570155 4.497801 -2.1433365 8.137032 2.236542 6.907286 -2.863694 -1.2964585 -0.3790295 0.18377724 3.8861623 -1.3760153 -3.286953 8.414808 2.5398567 -0.38352722 -3.1981673 7.9770207 -0.44622278 -12.092664 -0.716269 7.9563146 2.964807 -1.1668824 1.8736506 1.9121376 4.350267 -6.671128 4.659981 2.9798682 -1.982728 12.3157835 -8.447317 -3.378465 4.862816 8.81974 6.832834 7.7711635 2.1749978 -9.815986 -3.6284885 5.370456 -16.023691 13.742388 7.438698 -10.654058 7.755788 0.063385874 4.8837795 -10.843662 13.569562 18.433416 3.3033304 4.515455 -2.6536517 14.45891 11.655203 -6.0465946 0.12395855 3.227931 3.9275544 19.134073 -6.919011 -7.0241594 13.852621 -10.860407 1.5955781 7.795208 3.0251455 -8.983206 3.893345 0.28858566 4.7237926 15.620548 8.16426 17.078577 -4.3215203 -15.953842 1.0527369 -7.6485868 -1.3697412 5.095903 -2.5385525 23.761303 6.897123 -9.139837 0.22647741 7.0527873 9.707541 7.485967 -1.7735815 -2.4071786 0.816813 12.203008 11.400011 -2.872544 -1.1672814 -8.750935 1.4946771 -9.038385 0.37492055 1.3500112 -2.9407797 2.582416 -7.1106434 2.3496327 -1.0813993 6.8036776 4.5593266 2.4843714 5.056996 0.8526678 6.7045636 1.728485 1.5980117 1.9822819 1.552204 -0.1418618 -1.682064 4.48073 10.877142 3.9080217 -1.042788 -1.3622353 0.17777908 -0.06205169 6.449244 2.3461246 -1.7293987 -6.1820154 -2.7358017 -4.296828 7.5968957 -2.6345282 0.23651484 4.7962437 -5.3888125 -1.4797317 -0.29348072 -1.5379782 8.467896 -3.4805794 -8.040955 -8.264467 2.477348 3.4415984 3.7281 0.26460558 1.7389762 1.6963668 1.6407659 -2.3108811 1.1179407 9.084192 -0.4318136 -11.43793 -5.4012613 -3.0773613 -1.5788453 -1.3376265 -1.8755296 7.4730954 1.8535366 1.3086532 -6.0588155 -2.3584864 -1.6958417 3.170474 3.331251 -5.2334304 5.3067565 5.567305 7.595414 0.33708918 -12.406345 -5.8342023 2.9383242 -5.8786907 -5.271618 1.89013 -0.6382724 1.4325509 -3.1957688 6.5424814 4.4008646 8.259334 -1.6555979 0.5005608 0.9875789 1.3756037 1.0814247 12.558052 12.680698 -1.2648214 -5.7207026 6.486391 5.849608 0.1063323 -2.2379744 2.2331672 -0.13860719 8.389277 -7.7477365 -4.696756 -3.4462557 10.187839 3.3643856 4.793342 -5.7690597 15.4875145 -1.4218299 3.5373738 -13.252862 -1.9819783 -2.942278 7.213277 3.9777706	Beta-D-GalpNAc-(1->6)-D-Galp is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a N-acyl-hexosamine, an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a D-tyrosine.
7006459	1.2046247 2.6332827 3.186488 -7.3224697 -2.8288937 -8.08247 -0.19046609 4.4557505 -2.37203 2.3001425 4.335901 -5.105252 -0.1324891 -4.322669 -3.5986009 -5.5984693 -3.206983 0.1227231 -2.9021738 1.5299065 -8.464156 -7.101547 -5.528498 -6.9763207 -1.3796096 4.402204 4.5534587 2.3559496 -2.2282302 -6.896575 -2.9739075 -7.8411145 0.5730785 4.920532 3.4574387 2.5583694 -0.45984632 4.846703 0.8586809 10.098016 -3.4597092 -4.5716233 0.53386676 -0.09520078 -6.3533688 2.653711 -0.4433377 1.9299707 -4.487674 3.8033562 7.716239 0.7403201 3.4598434 5.047134 5.1064873 -0.53699136 3.8466544 -1.3287902 -1.8913497 0.40338892 0.8989823 -2.3681834 2.5342236 2.1917865 -2.988832 3.4117224 3.6557493 -0.31345543 3.0475829 -1.0002785 2.2129066 4.5781817 -5.5575356 -1.3478122 -6.020961 -1.2562665 -4.0526295 -1.6065239 -1.1027851 3.9443607 -5.254234 -6.6153975 -2.2272823 1.974204 3.375719 -3.0408099 0.0256721 6.8178587 0.13986772 2.7602296 -0.76772046 3.0590906 -1.3773558 2.7055228 -3.635093 1.9205902 1.7313404 -1.2482948 -3.3074899 -2.400577e-05 2.4613247 1.1088672 -4.358491 -4.422956 -3.5262768 -1.644907 -1.4682099 -2.8316898 0.03801285 4.133331 -3.9175255 -2.5274978 -4.387419 2.018697 2.9843352 -1.0733734 2.8756676 0.5528438 3.6446838 3.5496895 5.9665537 -1.9716203 -4.132569 -2.339809 0.79493415 -4.9125094 6.800928 8.685836 0.020671993 0.5896418 7.2756815 -0.5563439 -4.640871 3.2848318 3.5165145 0.46457386 0.53844684 -1.898004 11.141928 -1.7479253 -0.4668145 -1.104166 2.4311328 8.013092 7.1473713 -7.006537 0.9531745 4.0275493 -1.7554603 1.3359877 0.41383538 1.484245 -6.301396 -1.5043087 0.8809583 -0.30693892 6.908901 2.639477 5.149143 -0.2729218 -9.419749 2.7692156 -1.495054 -6.3493752 1.9159062 -8.446348 5.6277747 2.8539128 -6.4209986 3.6501577 -0.061347693 4.175069 0.48467132 0.23292296 0.93228066 -3.028057 7.740301 5.6915984 -3.6547194 -10.260121 7.34242 0.1000833 -4.492162 3.4849825 2.8174672 0.13805416 -4.1661024 2.4723585 2.4966574 5.9271507 6.8020406 9.212754 0.057552293 -2.156924 -6.599278 1.286135 1.7833072 3.7515225 1.112656 -1.9053391 -7.170735 -0.9516052 2.5244694 5.7037015 -1.295625 -2.5729861 3.982907 2.7186117 3.2992382 4.531777 -1.3454076 -0.8567579 -0.53992075 -1.7684026 3.5502923 0.11006771 -7.2281857 -2.9645505 3.2671642 1.4533138 0.95301294 3.88496 -4.5705795 2.8192084 -9.046535 -0.68674874 -0.29263186 1.4628805 -6.1168213 3.2347908 -1.0392581 2.634429 -6.2104735 -3.3096054 4.2940965 0.02219236 5.997101 -1.520025 -0.12822944 2.0684097 4.8302755 0.4823899 -2.380778 -2.4428031 3.265706 -4.214135 -0.8815643 2.5842712 -4.4836073 2.3382287 6.939103 2.7199285 -0.91591024 3.850098 -2.2231483 -0.11317838 6.7797494 -5.0495305 2.0601864 -2.6413558 2.9167378 -4.939514 1.5616065 -0.41873527 1.3773696 2.6829169 1.5677357 1.1738725 7.207236 -3.4773667 -2.917873 1.8624178 6.4644804 6.503499 6.025418 -0.041569903 2.181174 -0.37476665 -4.2348814 -2.3386388 -4.2396803 0.3852651 -2.7297008 -1.8205898 6.2829986 -0.06347351 0.15864006 -0.2055935 3.7771077 -0.66299 11.981791 1.723303 4.1953883 -3.473685 -1.3228694 -5.700007 -0.06345382 0.13066581 6.9397864 2.3769968	Gamma-Glu-Glu(2-) is a peptide anion obtained by removal of protons from the three carboxy groups as well as protonation of the amino group of gamma-Glu-Glu; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Glu.
25201670	-1.5504067 12.236037 4.390171 -4.7837486 3.9514503 -21.505466 -4.7072077 5.175769 11.224328 7.03656 3.637137 -13.121483 -8.784905 13.194506 6.9679627 -3.614008 4.276469 -7.237979 -29.08756 11.018075 -11.358605 -14.115758 -16.394415 -8.598367 -12.334255 3.5148187 0.9273115 9.524949 0.93492776 -10.052986 3.9180684 0.12633884 3.158848 8.604763 19.599123 2.0058045 -2.5867445 11.599177 3.7712753 -1.7961595 -11.436649 0.07340892 -3.4277925 -0.3394869 -7.5628715 -0.25233114 2.1082885 6.3808303 0.14604193 20.45685 9.715609 -2.6775708 10.312964 3.6633046 14.34063 -2.3035872 -1.8105443 4.751557 -4.1391993 -5.196937 1.8988558 -9.463646 4.7861695 5.796381 -6.635845 -0.8803928 3.9503882 3.8877203 -1.5095472 -4.2609777 -0.07052067 3.7836857 -10.978884 3.7020063 -1.7350318 -2.4196756 -14.784487 13.848716 1.2747997 4.5768886 -7.5178957 -7.3275647 -1.4292411 6.815634 3.512442 -0.71793914 12.050997 2.5971718 11.591526 -8.671036 -1.8148811 -3.7373433 1.9306359 -0.6400968 -0.6456292 -3.116198 6.657472 3.7378802 -1.7898443 -1.0678884 5.6969385 1.108791 -14.2392645 0.07839668 9.083975 2.3207042 1.6491802 3.423207 2.0524092 9.0558 -9.704998 2.8562918 -0.21058032 -4.971944 16.221745 -9.443718 -3.4106414 6.1192975 13.951245 12.260004 14.338204 1.0586426 -18.56518 -2.1361055 9.017872 -19.379898 21.82704 10.366527 -10.466612 10.722238 3.8445473 2.980885 -14.05473 16.041018 24.69502 4.3455195 4.044713 -4.322323 19.979769 15.140179 -6.3607893 -1.5644717 6.576932 8.761584 22.550512 -11.4825 -9.540515 18.887663 -18.817907 2.5860581 12.976368 1.3564577 -16.776617 5.104478 -2.2695792 3.3121161 19.387718 12.441492 20.544485 -7.5061297 -14.5563545 0.043442547 -12.900403 -6.0871572 6.775111 -6.872375 30.959358 8.213526 -7.7448277 -0.5522359 5.983725 5.9247217 10.895147 -6.7905397 0.23939624 -1.1512499 11.540601 7.6619344 -3.1821482 -1.9143456 -6.3002443 0.65489787 -6.308465 -1.6728437 8.22634 -3.3395567 2.4249442 -6.1668987 0.96999896 -2.4709718 12.969576 4.6449594 -1.1644262 1.9289819 -2.4389012 6.0766745 -2.312025 -1.1778455 2.7393367 -0.0010711551 2.9935918 -3.3927574 7.5771112 14.805268 3.3282547 -0.041580185 -0.9433221 -4.050466 4.9027457 8.861106 2.7415183 1.8969532 -4.692298 1.8198049 -3.990416 11.56953 0.15173882 5.0188823 4.761833 -7.2059355 -1.2223673 -11.023729 -4.87391 7.2917 -8.90044 -9.489712 -6.4246793 -1.3858657 6.1526966 -0.25035727 -1.5666997 4.470751 1.3285788 -0.55358213 -1.2497791 1.3600506 13.486934 0.64598393 -8.282624 -5.638941 -2.6113183 -6.196295 -3.9660501 -2.5820508 10.349237 3.3977656 1.4527577 -7.695944 -3.3554573 -2.496447 7.257684 5.818364 0.8850754 3.5802822 4.3164134 7.9557385 0.69474185 -18.38393 -8.033067 -0.06051533 -7.5530834 -6.717392 0.8549996 3.7272944 1.1300082 -3.2643323 6.772183 4.631418 7.461158 -0.57828987 0.6674102 2.8275363 3.3855863 1.5293543 21.261435 10.772395 2.9345694 -5.9490056 5.455286 5.40241 0.5157807 -5.0086975 0.86544967 -0.12978888 11.947639 -9.685396 -6.1351414 -6.906498 10.992981 0.38235775 6.870123 -1.5689123 17.736221 -4.4890385 3.8831213 -14.784042 -0.75151134 -0.7666973 5.1214504 4.3032217	Dihydrozeatin-9-N-glucoside-O-glucoside is an N-glycosyldihydrozeatin consisting of dihydrozeatin carrying two alpha-D-glucosyl on the oxygen and the nitrogen at position 9 in the purine ring. It has a role as an Arabidopsis thaliana metabolite. It is a N-glycosyldihydrozeatin and an alpha-D-glucoside.
78385	0.46697986 3.389856 -2.0323129 -2.4560962 -0.25627047 -3.5693731 -1.5490807 2.4686062 -2.9211142 1.8590547 0.117074445 -2.1590147 0.81811994 0.7698345 0.23043709 -2.7294884 1.7654848 0.94736767 -3.0624907 2.1751418 -1.7002949 -2.3721519 -0.632321 -4.114119 -0.27446353 0.82778984 0.6576769 3.1136777 -1.8894316 -3.3778808 -2.017413 -1.1576929 1.6954857 3.1272533 -0.054059245 2.9192076 0.78447384 2.4672513 -0.69417524 3.0785272 -2.0589488 1.1886175 1.7886686 -0.56865424 -4.281421 0.21622857 2.7607646 -1.2283392 -1.3909843 0.14185119 2.5603375 1.3473355 2.7130163 2.6658955 -0.5101801 -0.035753615 -0.29884154 -2.483524 -0.7627975 -1.4048723 0.1656663 -2.7218733 1.4230863 2.9157174 -2.4117494 1.4054749 0.22739217 0.4214313 0.33123404 1.130848 1.5506121 4.1509266 -2.8536346 -0.49435765 -1.9076891 -2.297121 -3.5950856 1.0957073 2.5770628 2.9168575 0.26511815 -2.9019725 -0.05183813 1.5845646 0.16882707 -0.63446355 -0.054915532 1.3557343 3.779512 -0.35957175 -2.3396115 -1.0278136 -0.10823465 2.892329 -0.55604243 0.79689825 0.56477636 -0.91828907 -2.1910615 -0.23130323 0.07703503 -2.72895 -2.8938797 -2.611537 -0.45999634 0.29408744 -1.5821387 -1.9048548 0.7321248 1.7030563 -0.88414055 -1.8686519 -4.5828733 -1.0362016 0.07517418 -0.86375743 2.5705497 1.7185291 -1.5205481 3.7238774 1.9068449 -1.8017712 -1.7614573 -0.008797824 2.6174598 -3.6930225 4.014415 2.6921828 0.38544792 1.7169111 3.7435677 -0.5590972 -3.8219051 1.7116458 3.5058827 -0.17922828 -1.1955451 -1.2505175 3.5871367 1.7681816 -2.1423116 0.7683071 0.023192516 2.6910748 4.901772 -5.535903 -1.6293038 2.1974142 -4.080367 1.8206586 3.3148947 -2.6010613 -4.623398 0.82029307 -0.7264535 -0.682429 3.0996325 1.8936094 3.1071897 -3.984376 -3.4340096 0.32536387 -2.780749 -2.198294 0.9003728 -2.7078362 5.340726 2.6849756 -1.7285775 -0.68895924 -0.33754393 -0.04472509 3.8409104 1.3273771 0.9512056 -1.6664386 4.3127766 2.0409539 -3.621305 -1.9457269 4.709176 -1.016893 -3.398587 -0.7115815 3.4562528 1.3957882 -4.1919074 1.7336614 -0.9901097 1.1533295 5.9489512 1.3722142 1.1865904 -1.5783231 -2.9011345 -1.5286714 3.0329814 1.7588521 -0.26383352 -0.873073 -1.7671946 -4.004237 1.8873487 2.6545963 -0.24637899 -0.62701535 1.2294172 -0.14258891 3.2914858 1.8714412 0.6812593 3.148977 1.4036098 -0.47799963 3.8618212 0.13292052 -3.2263832 -0.73134893 1.6763614 -1.3832726 1.1947222 0.4042361 -3.6724746 0.12088212 -5.572274 0.7279165 1.4811558 1.7053616 -1.4991516 -0.6396612 2.0749638 2.7995172 -1.3184901 -2.0836523 -0.09248847 1.1310585 0.59715563 -0.25365597 -0.20528764 -0.51340324 0.59094745 -1.7564458 -1.7682186 0.37862623 -0.10286492 -2.1310816 1.4635798 0.4053783 -2.425817 1.4598143 3.2478812 2.7286716 -0.38044932 -0.8068317 -1.97735 -0.21536127 3.9280815 -1.0319592 0.115495406 -3.8218455 0.26242372 -3.6341536 -1.9258837 0.5889393 -0.8986015 -0.14466935 0.44195348 0.36620146 1.2707288 0.15155867 -1.0668179 0.70590234 3.7951794 4.13938 3.1029196 -0.7669869 -0.4189045 0.9308491 -2.4437592 -0.8280178 -3.808078 -0.3260227 -0.22635615 0.7923289 1.2758174 -0.90122706 2.315278 -0.16122685 1.9162996 -0.7747334 3.8867228 -0.1410298 2.3706856 -0.8481949 0.19528079 -3.8441162 1.1258721 1.2340922 2.420772 2.0959206	4-oxo-4-(2-thienyl)butyric acid is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 2-thienyl groups at position 4. It has a role as a hapten. It is a member of thiophenes and a 4-oxo monocarboxylic acid. It derives from a butyric acid.
91972259	1.8841425 4.7994437 0.54802716 -3.372342 -3.4324334 -6.1994514 -4.885343 1.0583227 -6.397935 5.0063434 7.016407 -9.81671 1.0530393 1.4356248 -1.0506146 -0.342066 1.3806915 0.009133711 -8.990965 3.3949933 -6.3820553 -5.652263 -2.7420914 -7.341507 -4.742775 5.174742 2.0174692 9.315887 -2.9493077 -5.9049807 1.0338769 -6.1941514 -4.014317 5.2698226 8.102043 3.5640237 -3.5904896 6.0716043 -2.1539474 5.3361263 -3.469026 -3.911099 -0.4490494 -1.5235333 -5.5289826 -0.65042377 0.13072553 1.572387 -1.2680917 6.7570496 5.4964437 0.8874835 3.0274208 3.674487 3.9130502 -0.7312303 0.8114337 2.339163 -2.0711884 -2.879042 -1.8325119 -8.042219 1.3631275 11.162228 -0.04397738 -0.5731628 5.0021286 2.310093 1.9316413 -3.0060031 -0.13189058 3.1854231 -5.3289294 -0.88663465 0.050313946 -1.282938 -4.5017495 5.351434 1.6854153 3.2702794 -3.892405 -0.45240223 0.3716272 7.427312 2.9448853 -4.581061 1.2010989 0.28602436 9.440562 -3.9338756 2.6138604 1.2723762 2.18809 -0.21987805 -2.1680038 5.257919 -1.3513919 1.9330194 -1.620038 -1.1091223 2.9335427 -0.5450038 -5.7364845 -2.3515997 -0.26965478 0.56401485 -3.8931184 0.86753386 -1.8048195 6.576462 -2.9023938 -5.268305 -7.3301845 -1.7840097 2.3055499 -0.11967981 -1.2908655 6.0123715 5.186926 6.160744 5.4417005 2.3413932 -3.7721367 0.021569956 4.5176306 -9.403848 9.40801 9.334054 -2.6566186 3.758284 9.20756 -1.1060407 -6.8353415 5.028248 6.818848 -1.2251278 3.2579956 2.2435572 10.997943 1.4829606 -3.255381 -1.1345509 -0.4018024 4.575137 6.8175993 -8.801475 -1.3422608 4.9497714 -3.0162868 0.8735267 -1.9242837 -0.68085444 -10.112155 0.36425304 1.2871448 -1.1387876 5.31424 4.907058 8.879448 -2.8942215 -9.344885 2.7723954 -2.2859612 -6.8795657 1.3954316 -1.7027024 7.2098584 6.1871414 -5.4931865 2.2489197 -1.4379002 7.8905883 0.14508618 2.329155 -3.4413621 -0.63666123 8.624323 8.792523 -6.165667 -7.5233994 1.3608658 1.144832 -6.4828353 1.971651 6.672737 -0.155562 -2.3178687 -0.010253707 4.3197846 5.590776 2.6994195 7.707714 1.6293042 -2.6390939 1.8505896 2.309359 4.67658 3.5725183 1.6687627 0.70267224 -0.6370561 0.6745195 3.5840027 3.7221878 2.3584347 -2.0834699 2.0307903 -0.7504484 1.6476774 1.7761157 2.2720542 -1.7399801 2.9512403 -3.5078154 2.5854285 1.7912085 -2.2564445 -4.304991 3.2907064 -2.8828008 -1.4259464 1.9628826 -4.5378847 4.4231987 -10.78396 0.8077566 -6.003238 2.0162337 -5.84479 4.0765696 4.0346584 1.0379492 -2.724221 -2.2996845 4.241434 -0.100731455 6.079847 -1.6619983 -4.637305 -3.0442295 -3.2179532 0.39973888 1.4897552 -0.46807477 2.1738513 -0.8117508 -2.3958783 -1.2079064 -4.0268807 1.4826514 7.497625 2.3333838 -2.8305726 3.2666516 1.0544308 -1.776157 4.7850456 -2.2435112 -4.215911 0.39334798 2.6687372 -4.0884967 -2.303501 -2.5460477 0.797714 2.693526 3.8281765 -2.5282311 6.7352104 -3.447459 -1.1457022 -3.6287603 -1.6472003 -0.23614952 5.416853 3.9121873 -1.1332608 -2.3207955 1.8495615 -3.480426 -5.4401455 1.8826097 -0.16247125 3.088294 7.0926085 0.31337023 -1.2871131 -2.051751 6.388304 2.7880645 5.2757344 -1.4095206 7.1224604 -5.691532 -1.4761095 -7.005317 0.21552005 -0.67878187 1.4700484 4.194151	Ketomycolic acid type-3 (XIII') is a class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group, a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. It is a conjugate acid of a ketomycolate type-3 (XIII').
118753622	-15.450138 1.5285597 -19.528923 8.706541 -23.747461 -16.96838 -3.717687 -4.2547975 0.8299395 10.572751 1.3979075 -30.607262 -2.9821715 27.586916 -9.129572 -3.0579128 16.957743 4.931295 -30.86173 7.858842 -20.293217 -9.728511 -11.06219 -15.944451 -16.200567 -1.1304836 2.9826317 34.33324 -16.044615 -16.971502 2.9364777 -16.395374 1.0658755 25.428234 27.115324 8.6928425 -2.6992018 -10.932153 -21.871403 5.4843206 9.12718 2.5919113 -7.2702928 -11.443384 -23.071442 -14.297244 12.306308 8.970939 15.760609 13.6135 14.764692 -7.081781 12.523673 9.778837 -5.195465 1.1465948 1.2634677 -3.5842178 -8.682305 -12.094842 1.6670841 -11.01497 3.0817327 28.702866 -7.903812 -7.378819 24.522734 23.601664 3.3286345 0.56500316 -6.037232 13.518742 -22.933846 -9.442922 8.716518 -13.93365 -22.342434 28.950409 22.085873 23.748816 1.4467438 -3.5635717 1.6758299 31.807346 3.0707736 -5.8282924 17.335194 -4.3690224 38.72524 -26.390537 -8.281861 -7.7942176 9.0917 3.7806056 -17.407717 31.798496 2.348189 15.861741 -0.0843135 3.3421872 -2.765959 -12.800792 -22.03775 4.990028 17.750074 1.9691826 -0.8911175 -1.0856001 -10.605336 31.709148 -11.333008 -21.442366 -33.468365 -18.09496 19.376076 -3.6620255 4.0839133 10.139024 17.929632 21.453804 0.61240065 -1.8644774 -13.74497 3.5856242 15.942742 -29.919779 42.23547 20.001722 -0.5092595 28.671675 27.511826 -18.06156 -28.575865 14.931759 31.438963 -2.1641474 16.150496 17.361746 21.232014 20.913334 -14.313981 -11.130712 -6.321472 16.02795 31.40314 -13.30259 -12.452723 22.371712 -16.912806 -7.988365 1.9058696 -14.983033 -56.466106 13.385214 -0.4860608 -16.996016 16.749002 13.854679 20.993244 -19.33168 -13.689482 13.679857 -39.73935 -13.707931 0.10799795 -10.970193 36.234203 27.710165 -15.86979 -19.73549 -2.3774514 32.04434 18.152882 0.48775113 -8.69476 -21.609507 16.778587 40.829918 -18.545645 3.1446216 5.1241226 -0.014146954 -11.807107 -13.978499 18.647589 -21.650232 -5.2006426 26.421303 12.288507 9.797477 17.112509 16.403736 10.956346 -8.23794 6.071142 13.495705 5.9529085 1.1920505 3.391015 13.220366 6.579728 -16.963385 9.28913 15.086095 1.5115659 12.229189 10.496136 -23.916023 2.2977767 -2.6929543 21.832552 -2.4277072 7.3277326 6.6967716 6.5589604 15.759412 7.677264 0.9109484 -11.415174 -1.1638352 12.037514 -33.084026 -8.944226 -3.8069265 -37.38 -12.315273 -4.441262 -9.281003 -12.765711 0.98751247 10.271939 12.376434 5.409781 -1.9753524 9.642412 -7.1614547 13.084332 -2.7317438 -1.4143496 -11.092077 -6.846397 -11.272981 -2.9794683 -1.8029107 2.9103692 -2.6122613 2.0209918 -1.6444798 -10.374882 -3.1687672 32.25959 22.34894 -4.261533 9.464466 -15.557415 6.787814 12.173426 -13.05816 -3.1323733 0.45017162 -2.732608 -7.3289165 -31.472708 -5.362231 -14.835076 6.210854 7.1528864 4.7082477 16.536665 10.9221525 8.562671 -31.454033 -12.514948 17.934275 18.918665 -10.274204 3.1966498 10.535633 -11.779432 -24.4359 -44.203316 4.1550326 -24.537878 18.046436 22.090149 -10.371295 -15.94157 4.9883065 28.302723 10.949006 6.5989485 -8.8179 41.29577 -22.43725 -6.637205 -28.58554 2.9816542 4.114876 -4.2389455 9.301325	Cyclosporin A metabolite M9 is a cyclosporin A derivative that is cyclosporin A in which the N-methylleucine residues at positions 6 and 9 have both undergone oxidation by hydroxylation at the carbon bearing the two methyl groups, and in which while the N-methylleucine residue at position 4 has undergone N-demethylation. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M16.
2358	-2.4622006 2.5962694 -1.9199241 -0.24951527 -0.8574694 -5.5864635 -4.068882 0.3260408 0.44235975 1.5685731 3.5931888 -5.6240797 -0.5917057 7.571683 2.7236702 -0.33878294 2.8510704 0.41326913 -7.2542443 3.8679843 -1.7687259 -2.6199548 -1.6022528 -2.7484748 -1.0324308 -0.104937986 -0.028076261 5.8518147 -1.5361977 -2.5535505 1.1477789 -1.9568629 3.046867 3.4309564 1.5167813 1.8461438 0.3714269 1.1362655 -0.9221054 -1.299446 -1.4908862 2.5840902 0.9576252 -2.3424315 0.65156794 -3.249666 4.139029 -2.6211784 1.175756 2.1344266 3.967019 -1.5149311 3.1779342 1.2408507 -0.39549193 0.7332596 -3.4016178 -1.4785972 -2.2254133 -1.2870003 0.17253615 -0.8911794 -2.5522797 2.0781534 -0.67012334 -1.270285 1.2170607 1.2894593 -0.5308315 1.9267412 1.0483686 -0.62221116 0.13505127 1.1913627 -0.017103665 -2.6562176 -3.738061 6.1505866 4.3184776 4.061324 0.6270771 -3.1625795 0.5009799 0.70891786 0.36757526 -1.3348414 0.76744187 -1.6999654 6.6728325 -3.183071 -1.1006114 -2.486719 0.58542466 0.4750694 0.4161561 1.2891254 1.4586827 0.6860256 -1.9226775 -0.05551763 -0.8461271 -3.2706015 -5.103467 -0.12679777 3.0454307 2.0747566 0.39813286 -2.8749332 0.10289104 2.2857573 -1.6804473 -1.207244 -2.082768 -1.6943983 5.41894 -2.4757557 0.40826792 0.6839022 2.4088318 3.3389702 1.2153482 -0.5952416 -3.1644034 -0.56956947 4.2881846 -5.129115 4.782823 3.2154973 -2.0972996 2.8203065 1.7448032 0.7915315 -5.3439593 1.8660977 7.01584 2.7262397 0.8502169 -0.5012812 1.6022041 4.919703 -1.9018182 -0.1610538 0.17512709 1.7823772 7.246235 -3.2793689 -1.9255793 2.3337672 -3.4747808 0.34846964 5.1965027 -2.212099 -7.776859 1.4473014 -1.1752762 0.29726517 4.528868 0.5166986 1.9166771 -3.9850743 -3.1017132 0.2609496 -3.8473046 -1.8046699 4.1546826 -2.6276197 8.436955 3.812623 -3.4934132 -3.2647574 0.84329724 1.6416867 5.1786437 -1.2244142 0.8957367 -1.6500381 2.474101 2.7255452 -2.5042648 2.7743397 1.264423 0.34310693 -4.426446 -2.5451138 2.0868404 -1.6988752 -2.529762 2.2714934 -0.023000322 0.15837497 2.7367713 -1.3757417 1.0985074 0.63919246 -2.524215 0.5497858 1.925457 -1.5571893 0.18026862 1.0874572 1.8385353 -4.8859434 0.61380476 2.3584588 1.035739 1.0018058 -0.25582662 -2.4431748 2.628864 1.7394195 0.3828924 2.5909157 0.90247315 0.068262935 1.546524 1.8401805 -0.45999223 2.0633523 -1.42843 -2.2557733 2.7527177 -6.680715 -3.6149657 -0.85106784 -4.02021 -2.1334724 2.6921859 -2.2553816 0.716308 -1.6859968 2.610655 4.396624 2.5245225 -0.8416353 -1.5111461 -0.58424777 -0.78162813 0.7850852 -1.3164399 -2.13779 -0.8163413 -5.183439 -4.0392976 0.19553368 0.34987202 -1.0094941 2.3661573 0.04293065 -2.9280608 -0.35614413 2.5968938 5.065282 2.1978805 0.9997532 -2.3091395 0.57366216 1.8647211 -3.7172318 -0.7581455 -2.8194926 -1.4388822 -3.169141 -3.4838958 1.6767116 -4.619693 -0.29507577 -0.8082688 0.64290845 0.70679635 2.6710243 2.0350432 -3.3987694 -0.618019 4.7147 6.778474 -1.0932873 1.9071085 2.454652 0.027142316 -0.64421797 -6.605746 -2.8255239 -3.9293296 4.61204 4.003131 -2.9856048 0.16993721 -0.045761958 4.5883126 1.2387136 0.039466433 -0.4085288 7.5291104 -2.079225 1.6945244 -4.315112 1.2115519 -1.0787445 1.6278358 3.8637798	DIMBOA is a lactol that is DIBOA in which the hydrogen at position 7 is replaced by a methoxy group. It has been isolated from the maize plants. It has a role as a plant metabolite and an allelochemical. It is a lactol, a benzoxazine, an aromatic ether and a cyclic hydroxamic acid. It derives from a DIBOA.
439190	0.9601242 7.6417656 1.5293117 -1.7409695 -1.4593282 -7.915441 -0.6232797 2.659627 0.35830685 2.5959344 4.5687313 -4.459173 -0.9390028 1.3743342 -0.33400217 -0.3304029 0.7875717 -0.008399814 -8.824713 4.3434987 -4.721871 -5.849629 -4.242011 -3.4744587 -4.5553937 1.690883 1.1831639 3.9245775 -2.2674534 -3.8441806 -0.6442999 -1.5481395 -0.24342848 3.2070572 4.838357 4.2069635 -0.6966587 4.4761944 -2.0681856 1.7975048 -3.4839847 0.5371192 -1.581952 -2.6532233 -4.099636 1.8747292 1.5028172 1.2785648 -1.7917166 2.6491904 5.160893 0.65892047 1.9057318 2.1935217 4.452573 -0.7252067 0.65039045 1.3127302 -2.37879 -3.1394265 0.17948303 -4.43204 3.942329 5.815638 -1.4774721 0.7978182 2.3123446 0.08091882 1.0672439 1.6712989 0.94527197 4.409068 -4.1455164 1.8331059 -1.044547 0.042505473 -3.9266782 2.3980742 0.23098612 2.2816195 -2.1963754 -3.222056 -0.52520186 1.0641279 0.4248938 -2.74056 4.759265 2.8804355 5.7230153 -0.84693277 -0.6739478 -1.8837949 1.434062 0.78349787 -0.24509248 3.0410864 3.522009 -0.67558956 0.029070646 0.5090278 4.5003185 1.9678483 -4.729229 -3.6560626 -0.9507024 -3.0860686 -2.153562 2.4106703 1.144049 3.4203596 -2.2905147 -3.4151354 -2.3455079 -0.03677613 3.9369526 -1.2329559 -2.4180155 0.91450596 2.3000293 2.7879896 2.9019315 1.8011156 -7.8718348 0.21079442 1.1432371 -3.084717 5.369965 6.4581165 -1.5185106 3.186636 3.2218058 2.419092 -5.0015707 4.0475016 7.1528664 -0.7722937 2.131152 0.27786598 8.737393 1.5357718 -1.6337515 -0.38079077 -0.49517408 3.6461744 7.2176843 -7.5370207 -1.4109159 5.432236 -2.938936 1.9104934 3.0312524 1.1084385 -6.6887016 0.20123272 0.58715403 2.890147 6.214461 5.5389805 5.9463434 -1.9133339 -4.561204 0.8749965 -3.928155 -2.688996 1.1700348 -1.795985 8.179961 0.28569886 -3.4628694 1.281262 1.4023249 5.0270805 3.3663292 -2.219883 -2.6627228 -0.4180886 8.381991 5.301074 -0.7066449 -3.5938375 -1.5250845 -1.0519938 -4.521694 1.4213256 3.0760555 0.45026052 1.7356578 -0.51527035 2.1373644 0.8509441 2.4843874 5.44682 2.0521238 -2.1070006 0.099668115 2.9464593 3.5416892 0.98260164 -2.5664072 -1.1819717 -3.0825438 0.023550719 4.344373 2.8881955 3.4136515 0.4297948 -0.32977515 1.2232063 2.7314537 3.5720325 3.1000223 -0.7547623 -0.7937192 -0.22778884 -0.15771484 1.7875428 -2.7209396 2.0123866 6.1951346 -1.1226242 -2.5769973 0.42240393 -0.58430433 3.6184554 -4.8593974 -1.9054391 -2.5553098 2.6482062 -2.6943672 1.6767642 1.0018573 2.683839 -2.562142 0.5923092 0.6473939 -2.6574302 2.967939 -1.4878116 -3.3234665 -2.5474224 0.08339274 0.26816714 0.32735232 -1.3972614 5.500228 -0.5680798 -3.2187805 -1.0289365 0.15687686 1.1635374 3.6768537 1.1580303 -0.2417942 1.8487852 0.35438144 -0.43928295 0.6778263 -4.311415 -0.9906124 1.9946873 0.28968406 -3.6234777 0.35508144 -1.032404 2.0563686 -0.3973024 2.9939582 -0.95482016 2.4962993 -4.897095 0.72396344 1.5323288 -0.6623857 -2.7609336 6.724177 6.697698 -1.7132643 -6.1224623 0.3017005 0.8850426 0.9913342 -0.60930514 -1.7633754 0.13186987 4.7020936 -3.0247796 -0.4952368 0.20841238 3.7473583 0.6211382 3.4113166 -2.5590708 4.787829 -4.062509 -0.20676464 -4.3917403 -2.6415255 1.5918812 4.273742 3.585147	D-xylulose 5-phosphate is the D-enantiomer of xylulose 5-phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-xylulose. It is a conjugate acid of a D-xylulose 5-phosphate(2-). It is an enantiomer of a L-xylulose 5-phosphate.
72326	7.9360137 5.1034927 -0.024006873 -4.6047688 -6.585932 -2.8007405 -5.4869986 -2.8620007 3.011782 11.576607 10.445733 -8.796381 -3.778036 14.352814 3.1275275 0.74505246 18.633762 -4.6439114 -10.055331 5.440943 -4.622278 -13.742044 -11.568752 0.40158397 -12.282287 2.9623566 -0.27542344 19.71583 0.7257627 -7.4067216 3.377593 4.247576 -3.231653 6.0353622 14.543979 -2.5684636 -2.1623337 7.337504 -6.130825 -0.5512994 -8.436064 4.3153663 18.298063 -3.5722723 -1.8818605 -2.008993 1.0498497 -1.6408592 -3.008117 5.6258497 7.1669006 -8.679799 5.2784004 -0.7225646 3.5611012 12.516148 -1.1207678 12.254193 -2.0406501 -0.99906564 9.642154 -9.708894 -3.3934283 17.993809 -4.3040657 -3.7587624 2.7627466 3.4882178 4.675511 -5.5303564 -8.786434 2.3250742 -9.66556 -1.8987932 6.8591495 -6.5598965 -0.541875 13.152135 4.7605376 4.3239274 -5.2625966 -1.8245234 -2.068935 10.085084 3.3990722 -7.690059 6.148246 -6.1300964 15.06566 -3.4938653 6.8512034 -1.674035 -5.398616 3.6562984 -1.9938205 6.334135 -1.2402122 4.2073603 -6.4134946 -3.5968604 4.0268674 -13.083511 -9.632833 2.5353107 7.168603 8.128634 -10.156866 -11.456967 -5.707962 13.068077 -9.993903 7.075359 6.1062016 -0.46941632 9.907612 -9.347263 -0.58476365 -2.6274216 7.035985 11.284619 3.2933328 6.2044926 -4.846601 -3.1650462 11.011807 -15.558182 11.745512 3.4527519 -4.7817173 10.420027 1.2265983 1.4591025 -14.290195 4.60528 11.586938 6.032646 6.0669017 4.147772 14.647774 8.19537 -10.410631 0.1899916 2.7068145 6.392527 0.9234425 -10.288694 -8.678559 7.274547 -6.842586 0.24706914 -8.4301605 -1.4552497 -7.8856587 5.0596185 9.037966 -2.2220623 5.873532 7.715996 11.607122 -5.1554227 -6.931596 3.06568 -8.098484 -5.8582706 -18.209011 0.45028162 12.656932 2.6146193 -7.6108027 -3.5523863 1.2866213 7.179186 0.5492037 1.5919987 -4.8581853 -5.1052456 -1.3367043 10.317172 -3.2374034 2.8448138 -5.925149 7.010936 -9.311612 -0.19298497 8.463961 -0.3278013 -6.690569 1.1557729 3.5884 2.5660348 10.565358 7.400857 5.88105 -9.116883 6.3034964 1.7024746 10.4393 -1.9515117 3.345209 5.640733 4.507055 4.231523 6.941361 11.297001 5.561416 4.581285 7.508722 0.004153896 2.9519458 8.67882 -0.120641604 -1.4270211 -9.541359 -11.063377 3.4588094 2.43432 0.5332993 -4.806737 2.7822387 4.202061 7.634099 -5.0033917 -6.247861 0.34156576 0.53912455 -11.050392 -4.9237175 3.3902369 1.1375717 10.078379 -2.6308827 -0.9058007 5.758373 -4.5831237 2.427451 5.4628863 4.474165 0.16938926 -4.632961 -12.554277 -6.4785113 0.94761217 -6.7208676 2.5268652 -8.769196 -2.6752148 -2.5867226 8.916843 -4.525376 -6.282074 1.578749 1.7996101 -3.6758313 2.5840173 1.537178 11.592261 6.310662 -5.8716516 2.9049063 0.9807629 -11.097089 2.5998852 -6.75847 -1.3072795 -6.060693 -6.486949 2.2173193 -1.5592136 6.8132496 -4.6491485 -2.1600585 -1.9641566 -5.253174 11.143325 9.717835 -1.8167145 -4.912335 1.1443316 -4.104062 -8.347392 -14.569705 -4.756263 -0.87364876 -0.13956976 -2.6159396 -8.967466 -16.392593 -1.0906674 12.923145 6.0908537 5.468089 -3.0613947 17.723305 5.25346 -5.958655 -16.72708 1.8581122 -3.3894014 3.5269022 8.516774	Betulin is a pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-hydroxymethyl substituents. It has a role as a metabolite, an antiviral agent, an analgesic, an anti-inflammatory agent and an antineoplastic agent. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of a lupane.
131708315	-18.02442 29.986496 -1.5519295 5.5694146 6.9086113 -124.07391 7.8958235 10.1795225 54.10308 23.782999 18.843796 -32.59763 -48.603233 32.967316 46.98386 -33.122665 9.605834 -37.307587 -119.77253 67.51019 -58.39214 -68.09887 -41.630356 -31.9619 -35.449707 0.4289683 7.028762 36.035755 -23.908772 -18.70419 -8.417005 -2.3208895 9.093214 64.47662 63.699364 20.219849 -27.768913 58.990833 2.764716 -8.223174 -44.42719 26.15056 5.7715864 19.91196 -29.159397 -5.550285 15.518945 7.152981 -20.415564 104.370544 33.14148 8.546959 62.1443 30.26137 55.350533 26.80161 -43.884773 48.311085 -26.284761 -20.687263 37.160908 -33.409294 -2.3508584 24.299015 -56.897984 7.345851 27.738865 23.78397 14.391782 -20.909441 18.539738 2.9453926 -37.185024 14.8412075 -9.8107 -49.04255 -95.92288 71.86796 25.420088 46.20559 -26.300795 -44.45143 -22.733624 28.301643 22.480402 -22.812449 -0.7557289 25.457115 45.983555 -10.773694 -3.7057862 -8.303102 -25.655268 30.149567 -9.353342 -20.021727 68.73762 -14.845186 -4.6437297 -3.4993973 8.281386 0.012220889 -77.37308 10.477275 42.57768 15.619265 -25.050745 -19.187437 11.774453 20.367924 -76.29953 28.701765 22.588596 -15.64592 57.554535 -30.32515 -8.606317 35.956604 35.17604 68.05519 58.247437 15.65476 -60.781662 -53.487255 52.31652 -80.244896 95.41608 21.957777 -53.19856 40.248436 10.596675 5.4521813 -45.08947 84.99068 88.41955 16.590128 46.372055 -28.433203 64.06911 62.946644 -47.177406 -10.19235 11.340435 11.237868 120.49225 -32.46251 -47.101307 76.489204 -42.01447 0.55553377 53.477833 -9.250699 -6.323111 -7.1439652 1.9740348 34.63618 84.69062 26.951511 82.48182 -11.446255 -78.10359 3.8654768 -55.310993 23.770163 24.099504 -22.016062 127.836174 28.805561 -70.25931 -17.732414 57.92704 51.980442 49.065655 -6.437614 -16.680101 13.978788 78.99261 75.19303 -16.355072 -12.897107 -43.26495 44.529537 -54.908623 4.5789595 15.485612 9.50744 9.204128 -28.314634 28.36565 -0.053694792 43.265297 38.633877 37.102505 45.27618 1.7769892 5.904792 38.578835 6.931785 0.009093152 0.1686486 -20.882793 -43.195915 51.258045 79.83801 29.357054 15.642818 -6.640503 11.702512 7.87307 57.410072 -12.140914 -13.101074 -39.425156 -12.843016 -1.1060121 36.49194 -7.5678463 -21.76648 3.9166403 -30.64861 -32.55338 -7.660754 -30.2232 45.756 -15.651472 -62.062313 -39.34872 40.070385 28.34963 31.551058 1.4196745 45.54218 12.738686 13.649516 -8.241895 9.48694 60.030243 -1.2488205 -81.94624 -33.322647 -11.963254 -12.724948 -8.418045 -0.30865452 16.851912 7.7621083 38.53114 -49.031525 -25.766808 -21.168108 12.702005 27.337269 -18.429018 27.042356 1.4650139 33.043575 8.022884 -71.475716 -18.718603 16.297922 -21.124355 -31.579386 23.958302 1.6157027 1.5619388 -42.80124 26.768456 34.95737 35.31423 8.814811 7.5735993 -8.142996 6.0459394 35.815376 84.8133 46.370766 -6.583683 -38.42444 48.85942 12.716634 -20.335749 -18.212034 8.151663 29.450796 74.62696 -62.254696 -1.1779873 -19.366667 75.43998 19.784979 56.57745 -55.58469 90.34277 -17.115654 7.3330073 -67.526024 -19.543116 -25.458944 61.053204 21.076355	HP_dp10_0004 is a heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin decasaccharide, an oligosaccharide sulfate and an amino decasaccharide.
71581254	12.918568 26.148169 9.378515 -17.604887 7.5948677 -30.012608 -10.09519 21.990894 -6.7628145 21.423977 30.279636 -24.172102 3.263116 4.047633 5.1849546 -16.293695 6.9437313 10.191012 -44.239674 11.231733 -24.65846 -21.38913 -16.872232 -34.665 -21.452883 19.690569 6.0953255 32.211483 -16.67278 -22.573755 -0.43319073 -11.189509 -1.0642346 21.698309 33.358017 18.695553 -1.2993262 38.64837 -2.7990286 16.327639 -13.329253 -17.464956 -5.634354 -10.153815 -31.219803 3.6700227 5.2340903 3.2394729 -7.4824185 15.170556 34.279156 6.9231563 24.3076 19.478628 23.969343 -17.35899 2.608601 -2.9658654 -6.847475 -16.80325 4.1277623 -27.933073 7.2851253 31.985712 6.115957 0.4125557 7.2190456 0.39877754 11.79169 -8.692521 3.8001056 2.4548533 -24.764091 14.21645 -4.2327595 5.7551756 -20.731571 18.043995 10.825323 8.398036 -17.364685 -11.953789 1.5314043 21.689547 6.2575045 -2.9489515 13.654314 10.528113 32.900234 -20.467024 0.18709326 8.684827 18.758772 -0.7887362 -9.273196 -2.51915 15.385038 -1.9138813 11.723907 14.453861 17.308508 14.098996 -18.500416 -2.5902035 -17.72984 6.3240905 2.5236115 -0.44803774 16.286446 34.88189 -25.284777 3.1276743 -27.480024 -7.064089 15.447149 1.639246 -9.943583 9.021324 23.875372 28.392666 40.751457 0.62321 -26.972122 -0.81626266 22.177458 -50.5318 39.930298 34.632137 -4.3852987 33.834003 30.323702 -14.347066 -22.566053 23.188974 35.43405 -4.3079624 15.655074 1.9634749 44.780094 17.105173 -8.6339 -4.485086 7.0526304 23.764528 41.342117 -46.10929 -11.84966 42.798027 -34.23817 2.4521844 16.779736 -0.07824279 -33.730743 4.9140596 -13.010753 10.184195 21.482344 34.663315 45.038918 -12.894252 -29.227062 9.712446 -25.45659 -20.984682 23.647718 -8.934054 30.436062 28.350666 -24.087568 10.323289 10.248476 24.027306 8.963552 -3.5612438 -0.4058604 -5.3787374 43.084507 14.875742 -15.965884 -21.234667 3.4580064 3.2485576 -13.862033 -2.7729182 23.487783 6.7079077 -8.275953 -4.0782857 11.595483 13.447654 17.143427 31.571894 -0.36470717 -4.7072577 -6.714442 10.32422 7.6041355 6.5039067 6.908724 1.866018 -16.765347 -10.259884 15.727111 18.618147 7.463479 -8.739779 4.140181 -6.3321004 14.772231 10.775001 -5.427731 3.900192 11.536557 -13.188332 2.6287837 5.462307 -9.572989 -0.79140854 24.956305 -7.2835937 -8.666719 6.4354 -18.569332 13.20163 -44.80243 -3.40436 -14.505229 -2.440224 -8.969254 9.303726 2.2868066 15.630746 -11.83684 -14.598063 4.0643115 2.3359532 36.01826 -6.815436 -11.780324 -7.4707212 4.68739 -4.7744446 2.6126144 -10.941391 14.43146 6.7324247 4.1722713 -7.88851 -10.042139 16.654793 25.797052 7.347684 3.6340432 2.929143 1.7432578 0.9242983 17.615612 -27.870892 -18.302082 -13.540842 3.9240596 -17.324375 -5.661534 -10.587331 13.831997 -2.8615947 10.958163 -6.3969183 22.744165 -11.001846 -10.091107 1.2681865 15.396384 4.2179794 18.705229 25.033117 -5.6040177 -15.610979 13.331234 -4.9180045 -7.9159346 -2.914222 -15.113189 -1.4038838 25.556816 2.5043805 3.0524745 -12.23038 18.196127 6.418168 26.982918 4.469277 21.639883 -5.837214 11.550131 -22.343332 6.022683 9.246571 9.836893 13.664013	(23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA.
118453695	-3.1791012 2.5134387 -3.8422105 0.62937534 -0.09973771 -1.4503977 -7.490779 -1.0422984 -3.1246789 3.6960192 5.9226284 -4.091697 -0.21896133 6.0753307 -0.34752548 -0.8691517 3.3805063 -2.5928447 -10.8511715 5.1339483 -8.230175 1.3932976 1.279097 -4.1625857 -4.696677 -1.458931 -0.74847585 4.816594 0.19621569 -3.8169856 -2.2521143 1.5912127 1.9697016 6.4055505 1.2256784 1.2355304 5.9611034 1.6334699 0.035240594 -2.8356917 -3.0606709 -0.25717354 -0.57292163 -1.2895845 -6.1841793 -3.093143 6.9202366 -4.485716 -0.5812314 0.3459006 5.286768 3.9512122 3.6562784 0.26608202 -1.8737036 2.7228587 -0.13183242 -4.524994 -3.5286472 -3.5690305 1.5543231 -0.54958296 1.7619122 2.0784125 -1.6238573 2.2696238 2.6528761 0.41035685 1.6975216 2.3029983 -1.9146585 4.7442613 -2.1942747 -0.4106106 -5.394193 -1.1587862 -2.5328705 3.0635586 7.0893903 4.2503443 4.634893 -1.1697577 -0.46392533 3.9777286 0.22500888 -3.6683226 1.757304 0.019006193 8.643703 0.36606592 -6.1045113 -9.199593 -0.4386093 0.8041702 0.4517494 2.4342446 4.8677335 -2.1372614 -3.6837094 3.516068 1.6836034 -0.435815 0.4181233 -0.26433924 -0.84908193 2.6331673 0.56145656 1.8530339 -1.1501646 4.793437 -5.6287208 -1.0445821 -1.2934911 -3.9998791 -0.8627706 -1.6049936 -1.4570738 2.5313656 0.04887078 3.4541392 3.4108567 -4.824263 -4.6181145 -2.7095757 1.9451985 -3.9180455 7.977882 5.1159453 1.7777101 3.639034 5.201165 -4.5291133 -8.066258 4.666678 3.5186374 1.7075229 -0.2245822 -4.946194 2.0496948 1.8780982 -2.0648355 2.4585662 4.0395827 4.6028185 8.390029 -8.547339 -5.682905 5.3994565 -5.8212085 0.8072809 2.4811296 -6.606981 -2.4464998 3.7710392 -0.7494974 -1.7229404 1.7503989 4.0509095 -0.50417775 -2.5924563 1.9525265 -1.1633985 -3.061623 1.3724829 -1.6089038 -4.7607713 8.873879 0.9495911 -1.8220681 -2.8210466 -2.552603 -0.6505051 7.19724 -0.95021814 5.685847 -5.535216 6.576682 -0.41420773 -3.303307 -0.44565213 6.4418707 2.748582 0.67313427 -2.088317 5.569913 2.1778684 -7.1558166 3.2287018 2.5406427 2.5695324 11.3629055 3.2286057 -0.5038195 -5.8037467 -0.3602296 -3.1626873 2.1862562 -0.53557706 0.2817266 1.9892336 3.2414289 -2.736182 3.166114 2.6643794 0.21195827 2.4472132 -2.9634943 -3.2872908 5.0844593 2.708112 -2.3828962 5.2356224 1.5479904 4.89932 6.280409 5.027163 -2.9795027 6.802592 -4.2888303 0.42047513 3.8031533 -7.31099 -4.6822157 -5.7012563 -6.1119914 0.21564776 2.2607155 -1.5019704 1.863491 0.8681904 2.483989 12.513096 0.8599242 -1.8644006 0.16747248 3.4638038 -2.6770864 3.4651182 0.9077446 -1.2641292 2.083847 -3.9287457 -1.2261571 3.9647117 -0.92564213 0.13222525 6.8063717 0.77487874 -6.989681 0.039744653 0.87316155 6.266309 9.938633 0.33533445 -6.4784374 1.8808044 2.1815467 -5.799516 1.1638896 -3.2965472 -2.0181932 1.2612143 -3.626293 0.66525143 -3.4022572 -3.7545402 0.79044163 0.87307644 2.3088837 1.3294469 1.7566702 -2.0949595 2.5233645 6.84892 12.594056 -6.1977487 2.7620296 3.7158914 0.31711954 -3.2764478 -7.8068953 -3.6361954 -8.333841 5.4758325 6.2979307 -1.9910126 -1.3001814 -3.9440923 0.7948193 2.465345 5.5758233 2.454193 5.935977 -4.5165486 2.0687451 -6.549002 -1.1834852 7.6499066 2.820302 2.603875	(SC,SS)-sulfoxaflor is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has S configuration at both the sulfur atom and at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (RC,RS)-sulfoxaflor.
16656802	-1.3772141 5.930517 -4.9074974 -2.6155174 1.3584152 -5.5673633 -9.734404 -0.3499266 0.11782326 -1.099712 7.1337423 -7.6072764 -0.8934827 9.994316 1.8978019 -1.0927013 5.245514 -0.29027152 -13.579366 6.0270023 -4.2822795 -4.0479207 1.6415578 -5.4997234 -2.0573568 -1.4916191 -2.330719 6.791064 1.0978533 -2.980627 0.385319 -0.88504755 6.4702425 8.101096 1.1011691 5.678928 1.6154447 1.9717801 3.121192 -2.5090184 -2.1367798 1.681355 -1.3093138 -8.144187 -0.82093227 -5.015335 5.6484585 -7.194821 1.7848076 3.7255735 5.04273 -0.030827522 5.5203137 5.9361277 0.578671 3.7960505 -3.6298678 -5.6107345 -6.183544 -2.6213999 -0.21599667 -0.14423028 -1.1574442 4.066567 -2.3311577 -0.876813 2.7341094 4.7533593 -1.2834213 6.495552 1.761686 3.4671135 -2.8798873 -1.5521905 -2.5237908 -1.5780286 -4.1418986 8.183322 10.926804 9.497595 1.0466741 -6.101368 -1.2695224 0.52507013 0.66197175 -1.9108531 -2.848127 0.11941764 9.972978 -2.6432157 -4.4488187 -5.3875346 1.2257849 1.4892634 0.517679 3.062424 0.6984337 0.5812875 -3.436345 1.0186568 2.4571242 -6.612302 -7.0691147 -3.6708865 2.28574 2.5582957 1.7575494 -3.8388493 1.0143049 2.1409855 -3.4858277 -3.4813776 -4.8929625 -2.7986548 5.883537 -3.5034595 2.8664389 2.0553784 0.7496954 3.6685421 5.6910396 -5.7372026 -6.117881 -1.4535567 6.4938474 -5.0173764 9.230554 2.731032 -2.2615578 2.5394728 5.152897 -0.9505611 -10.274639 6.223541 10.019206 4.564957 -1.0268837 -1.7137249 4.4083548 6.2827845 -1.6298034 -2.3314602 -3.4381132 1.9596863 6.9405413 -9.1805 -4.7048974 4.075283 -7.94219 0.5830454 6.8943753 -2.3764386 -10.820249 2.6991005 -1.7535343 0.63694745 8.158095 1.4538127 -0.29563892 -7.480654 -2.5148 -1.7658958 -4.7997823 -2.4778578 5.698139 -5.9132276 12.940401 5.336794 -4.344376 -1.6005179 -0.21193387 -0.22683322 8.782292 -2.0110142 4.5499783 -4.3055406 4.7799544 -1.0316262 -1.9249734 0.7334437 5.824044 -0.24074906 -3.853453 -4.9157987 6.8255234 -0.848367 -9.00015 4.396379 1.6035542 0.9397435 8.136734 -0.3714223 -0.22384548 -2.803886 -5.072308 -3.4506023 2.3911142 -5.289417 -0.94734365 -1.4237914 2.435664 -6.688829 2.5094416 2.641093 0.14759581 2.293105 -1.7585543 -1.0116093 7.0379305 1.3219652 -5.495694 8.610063 4.17653 2.8556902 5.941627 2.531259 -2.2618704 2.8119068 -2.576293 -0.5901527 4.9950705 -11.121095 -6.29856 -0.05641225 -6.33393 -1.0632026 6.954377 -7.7403355 3.8439064 -4.603375 4.6634717 10.305856 1.1795374 -3.749694 -0.8589592 3.446426 1.563609 0.68549836 0.8401756 2.481714 0.59617996 -6.0934305 -3.2591646 3.7603323 -1.6828815 -3.253125 6.8730254 1.8919904 -3.8484302 -0.42842442 1.224283 3.6900477 5.0678897 -2.569257 -4.172739 -0.10349029 3.8703718 -4.389737 3.798955 -7.310411 -1.1779846 -3.0105934 -4.1745086 5.7010474 -5.400329 -1.5248531 -2.4638474 1.968517 0.5260267 3.323198 3.3463717 -2.2037604 4.6060324 8.655155 10.799219 -5.615512 4.139326 3.842823 -0.9186936 -0.39116722 -9.527339 -5.851533 -4.864486 7.033139 3.0221627 -1.0750476 4.926366 -2.2013159 1.5036349 -5.0504937 2.3454432 2.374048 5.891398 -5.430627 3.8564038 -4.312038 2.266902 4.194002 -1.1816205 5.068396	Halauxifen-methyl is a methyl ester resulting from the formal condensation of the carboxy group of halauxifen with methanol. It is a proherbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a synthetic auxin and a proherbicide. It is a member of monofluorobenzenes, a member of monochlorobenzenes, a monomethoxybenzene, an aminopyridine, a methyl ester, a chloropyridine and a biaryl. It derives from a halauxifen.
3609126	-2.7039568 9.778621 -5.4387774 -5.286728 6.5948915 -16.229258 -15.0345335 8.736974 -8.68639 7.163062 14.495119 -12.322839 -1.2068667 15.115965 11.562972 -9.240741 1.0919722 1.4792892 -17.898832 6.8617263 -13.515059 -3.301784 -0.33326727 -9.6803 2.2829006 -1.9736786 -2.0105321 9.995163 -6.7699013 -8.942079 -5.9638853 -3.0479267 4.0683675 7.1603966 -2.3533869 9.259856 3.0229437 6.6799955 0.98424184 -2.5464373 -4.504064 2.9603596 5.56299 -3.3758826 -6.022907 -1.7260126 18.67306 -8.7524395 -5.7617755 6.218046 12.124152 2.5382967 9.323745 8.030112 -6.183171 0.25763747 -9.909489 -7.271235 -12.037363 -1.8576499 3.6689842 2.5775747 -2.0014288 -2.6003976 -6.7262774 5.6935344 -1.3375547 2.6321049 -3.8006854 4.6868324 2.926008 -0.9709436 -2.3723233 0.6333673 -5.8823485 -3.0086186 -9.120386 12.92704 15.386711 15.489819 7.937483 -8.784245 0.82740104 1.6599021 -5.942765 -1.057465 -2.1884682 -1.079923 12.217427 -1.5451115 -1.8128842 -14.232433 -5.2493997 1.7309202 2.0105896 4.2635713 5.725561 -3.4817114 -14.519005 4.633959 -11.465006 -5.3090463 -11.502772 0.031531736 5.5432405 0.124840304 0.023952309 -10.501288 6.364717 3.686832 -14.342546 -4.9610553 -6.379274 -8.417957 12.787726 -3.291521 9.526943 2.8132787 -0.8369201 17.405771 8.280475 -5.6071672 -12.397383 -7.0371675 17.963549 -9.789175 11.633843 6.647745 2.0005193 4.020186 9.562229 -1.0789524 -11.204065 3.7313328 10.359483 5.97363 -1.3914864 -15.782886 -0.31116375 9.934924 -6.3563914 -1.502239 2.083957 5.5822377 20.155434 -5.248979 -6.194244 5.1541424 -9.869757 -0.30198467 21.145676 -14.046848 -17.587225 -0.7045684 -4.7569346 -1.8403987 4.7524147 -2.8740134 0.088085026 -11.568425 3.0704427 -1.895007 -12.032446 -1.5057291 11.660402 -6.7024336 16.567242 5.339072 -7.568529 -7.745588 2.9394598 -4.3700323 13.961794 -2.693378 8.385287 -4.1903324 10.148665 -0.018838532 -9.425834 0.53590953 14.1439295 4.713554 -8.232689 -4.4627504 6.4225955 3.3419151 -13.7456255 7.641991 -3.0228248 -1.424887 18.364765 -2.4653149 -0.5301832 -1.85551 -11.51651 -8.659593 6.519717 -0.38024098 -3.5965214 -4.576177 1.9399607 -24.75185 6.148976 8.052003 2.4259393 6.5907946 1.3405671 -4.5622735 16.598862 8.820165 -7.57287 17.139547 2.3567784 8.495583 10.48056 2.8561478 -2.536125 4.3563356 -6.117093 -6.7926307 3.0861428 -19.618832 -15.162615 -7.161602 -10.172916 -2.6308837 15.5644245 -5.0625257 8.373285 -6.2149777 3.1249528 21.181873 4.933228 -2.9010735 -5.077684 -0.1311758 -3.027631 0.63738525 2.5225782 -2.299224 2.9297686 -13.012543 -8.208137 0.8396079 -4.608964 -2.1007257 12.523767 -1.9200691 -9.388979 4.2836757 1.488782 14.246602 13.106069 -2.4710796 -12.637707 -0.8329967 5.7839146 -4.950105 1.8617308 -15.684745 0.4684911 -6.5125957 -8.0773535 11.278776 -11.732627 -3.1986206 -6.6080422 5.7784543 0.29671466 12.728424 6.594625 -3.4576895 4.830251 20.307886 21.834833 -10.118894 9.098566 10.198993 4.0336123 -2.9477417 -13.559861 -16.012333 -8.1527195 16.35941 11.552595 -7.244531 13.277173 -4.0315876 10.008389 -2.0754867 8.216378 1.8816873 12.625601 -5.6205373 4.0239644 -5.712128 0.8849643 4.785478 3.7455184 5.8048506	Azocarmine G(1-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 7-phenyl-5-[(4-sulfophenyl)imino]-5,7-dihydrobenzo[a]phenazine-3-sulfonic acid. It is a conjugate base of an azocarmine G free acid.
92136121	-3.9395769 5.975014 -6.271634 -2.1159604 -1.0298564 -11.875763 -8.851515 6.1759515 0.21893787 2.8667252 7.8245473 -11.449495 -1.7026843 9.926535 5.179071 -4.4681606 4.4219694 1.4507066 -14.5430765 4.150759 -7.6292796 -4.5552 0.0063995626 -7.5725956 1.9794189 -3.1276047 -1.3010328 7.4941716 -6.222257 -6.9925766 -4.166088 -1.8604033 4.708857 6.64798 0.43353605 7.9783497 -0.17299202 2.7040515 0.81442094 0.5659871 -2.1463592 1.9073148 1.6054852 -5.916092 -2.6527414 -0.26528937 11.102163 -5.2163267 -2.7827926 3.4113197 9.250163 0.58603454 4.6787167 7.8315263 -4.252506 0.803085 -7.893746 -7.653591 -6.0604954 -3.144514 0.85411036 1.1017455 -3.2954836 -2.2006392 -6.1761947 3.8745437 3.0715246 5.9744363 -2.71773 6.815692 4.8864155 -0.5071883 -1.7597159 -1.6815076 -4.0229445 -5.8493075 -7.256424 9.817898 14.38293 13.796189 3.0571494 -8.324551 -0.5941144 3.0916455 -1.5580796 -1.089917 -2.7393365 1.0930202 10.007502 -4.7529697 -1.8700043 -7.2372794 -3.2632911 1.22182 -1.0655348 3.0952556 5.4073715 -3.5294492 -8.637311 3.0936809 -6.081746 -5.4969387 -10.30003 0.26687548 5.8275585 -0.83820224 0.12066427 -5.904901 1.7936808 1.7490811 -7.8238015 -2.5813892 -2.9903114 -4.541163 10.5085745 -1.7041655 3.766476 0.62914324 3.112579 11.611174 5.333887 -4.4433575 -9.507352 -4.9350033 9.966171 -4.643622 10.052933 6.1162443 -0.1952635 3.4864883 7.0227222 0.32705474 -9.549202 2.855846 11.3964 4.6620846 1.0786939 -7.0724163 2.9343677 10.499461 -3.8851304 -3.4088495 -2.3539345 4.579371 13.975515 -4.7427835 -5.7563357 5.149823 -5.3958454 -1.2430884 13.153631 -8.1460085 -14.419305 -0.45265302 -2.284017 -0.53707135 7.730911 -0.80582553 -1.3612037 -6.9878435 -0.08820228 -0.7347872 -8.69358 -0.5222785 9.039993 -8.745681 13.686806 3.6877089 -6.767675 -6.0101714 0.9257187 -1.0327541 11.13649 -3.6075957 3.7489944 -2.1773875 7.0899506 3.071549 -2.814338 2.7770963 7.770724 0.09433046 -8.457295 -4.9419885 3.1857014 -0.6387524 -8.33804 6.975468 0.25935706 -0.30984804 9.934863 -0.2713238 3.080596 1.4896181 -9.877602 -4.2478766 5.4512877 -2.8613172 -3.4837425 -2.7760854 -0.66605645 -15.036539 2.4395764 5.8262234 1.1187185 5.162378 2.799776 -6.076106 10.145561 4.6728315 -3.9010894 11.294231 2.117168 5.933119 8.50494 0.53338176 -0.8480029 3.0976725 -3.3344576 -3.710624 0.9802549 -12.623036 -9.934559 -2.6718578 -8.239999 -2.9421353 9.745857 -5.2004724 4.172361 -7.049874 3.1768858 14.834134 2.6015213 -1.0859871 -3.7351158 -0.5185417 -1.3067191 -0.49388105 2.5258303 -1.8376361 0.44361544 -11.333069 -8.112091 2.565727 -1.7269657 -4.744176 9.844981 1.2251213 -5.477992 1.6222117 5.842509 7.7408547 6.4506903 -1.3319521 -8.408787 -0.5940208 4.694616 -6.197896 4.1606574 -10.26151 1.6498947 -7.083436 -6.1653185 6.9107285 -9.0025 -2.2152843 -1.2558746 3.7928314 0.5700402 6.278527 6.069106 -2.4667163 2.0466213 16.348898 14.885219 -3.9015148 5.8224072 4.227165 0.21735245 -3.5820038 -11.612982 -9.711304 -6.2026553 9.128999 8.060171 -7.8375697 5.651652 -0.49249136 7.555642 0.7730756 5.021845 -0.45606303 10.239892 -5.005324 3.2090602 -6.148557 2.7809627 2.3286724 3.7717242 6.2152786	Chrome fast yellow 8GL(2-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo and carboxy groups of Chrome fast yellow 8GL (acid form). It is an organosulfonate oxoanion and a monohydroxybenzoate. It is a conjugate base of a Chrome fast yellow 8GL (acid form).
70680270	-6.2085648 14.49459 8.739326 -1.5292469 1.3794324 -41.43333 4.935155 -0.8974995 24.961243 9.552349 -0.707932 -10.630559 -19.794384 12.749754 10.739584 -6.4543533 11.049689 -18.651062 -48.9993 23.60347 -11.883761 -31.01127 -23.659391 -10.705782 -18.127354 4.358805 5.9602213 12.793834 3.089776 -12.378868 5.21604 -4.229357 6.449117 18.348684 34.792923 0.26755822 -11.170556 21.34466 5.5265713 0.38384444 -22.707937 8.51713 -4.0404215 2.4748337 -6.442039 0.3675084 -2.0733707 15.629798 -2.5243015 43.891872 15.060618 -6.6561627 21.305555 3.8316107 31.744423 -0.08604838 -8.129665 20.613174 -7.969649 -5.313112 9.420598 -15.285184 2.5119526 11.224989 -13.126898 -0.06245953 9.585314 8.322638 -1.8212551 -15.581334 1.7152247 9.867981 -21.40458 8.796713 -0.21865311 -14.114593 -35.56944 23.092133 -1.6707919 4.6395283 -19.384201 -15.2157345 -11.769787 6.0879145 11.911338 -4.802082 19.163801 5.952254 16.969229 -6.8534284 -2.36896 -0.23253424 -0.9665017 7.7814617 -3.8693109 -10.603433 18.012453 6.3664784 -0.2575732 -7.580655 20.331465 -1.4259931 -29.018785 -1.2741086 18.581078 8.446455 -2.947516 3.3920403 3.9009175 10.653993 -15.517061 13.141314 8.198398 -4.3818564 30.392614 -20.18417 -9.209765 11.219618 21.24736 17.429525 19.53732 7.3275943 -24.143814 -7.5411015 14.288569 -40.324734 33.83015 16.956919 -25.490292 17.014477 0.1406618 9.470739 -26.198923 35.107983 43.927967 9.312627 10.603273 -7.3707924 33.351852 28.513128 -17.645687 -0.4119187 8.243382 9.829577 46.355988 -16.599804 -16.194534 34.188755 -26.63073 4.698326 18.249876 8.85762 -20.325764 8.478783 0.47480577 11.802924 38.620956 21.449581 41.686172 -8.8389435 -38.726196 1.6311082 -18.874601 -1.4663677 12.5965805 -5.745782 58.240696 15.984989 -23.408527 -0.022510163 16.344833 23.277575 17.786926 -5.0964575 -6.97815 0.8899293 28.037764 27.162558 -6.684415 -4.604804 -22.22605 4.959581 -20.327965 0.80250865 2.2942076 -7.63681 6.386033 -17.077425 7.7108207 -1.8113198 14.068005 11.015753 5.1312237 14.2113085 1.3680427 15.7434435 3.9612546 2.2084382 4.5594597 5.185232 1.8859794 -3.5020185 11.425708 28.220425 11.042177 -2.2930343 -4.560165 1.4482751 -0.88969874 17.008104 4.191374 -5.4453053 -15.729215 -8.313421 -10.774542 17.58344 -5.1821747 0.28181344 10.580919 -12.651197 -4.844297 -1.3403511 -1.8889167 20.419996 -8.819702 -19.94349 -20.053545 7.148768 9.116277 10.908996 -0.15729746 5.3193703 5.2789817 3.1898613 -4.856162 3.1105044 22.335142 -1.9791611 -29.321175 -12.820996 -6.4405737 -2.4231098 -0.6991202 -5.683708 17.368052 5.2328544 3.3827918 -14.675881 -5.9395895 -3.8547132 7.4067473 7.025235 -13.575723 11.4904375 13.555563 17.052658 0.23249386 -30.66337 -13.5152645 7.6392746 -14.529689 -14.393505 5.619471 -2.8474364 4.247305 -8.922037 14.749045 12.315681 21.548641 -4.9830027 2.447358 1.4272329 2.8221164 2.430655 32.120934 29.509981 -3.5055008 -14.319743 15.531144 13.905646 0.680659 -5.609932 4.9875264 0.594797 21.074862 -19.098925 -12.116036 -7.8675127 25.612865 7.223852 11.331383 -12.569098 36.299896 -3.2651386 9.552031 -31.733326 -5.3029323 -7.5916643 17.971434 8.255964	Alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a linear amino pentasaccharide comprising beta-D-glucose at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
6093252	2.336029 2.7244225 -1.6945121 1.1117454 -0.08312229 2.3860495 0.71574235 -1.6812011 -0.2879879 0.9195539 2.074687 -2.584012 -1.9202163 1.7545836 -0.8156718 -2.5474648 -0.3519504 -0.9075923 -0.5869665 1.6582615 -0.79399496 3.5664585 -0.6644655 2.3617475 0.15124047 0.8123575 -1.054042 -1.3921545 0.6139731 -0.66992235 0.2695061 -1.2327695 0.32698748 0.14782426 0.83524054 -2.1681235 0.4292523 2.895731 0.47742295 3.4383965 -1.7712057 -1.7524211 -3.6498954 -0.041596044 1.3598579 1.2357173 2.7997894 -4.6700225 -1.6130038 -2.0725718 1.2706199 0.75680476 2.0807805 0.99310726 2.7141366 2.0435941 -0.25658044 0.75142676 -2.749172 -0.25117785 3.6839643 -1.4160938 0.15182112 0.66452223 -0.10468078 0.7882265 0.20382223 3.9752133 -2.368268 0.9972069 0.053960003 -2.2332158 -2.341595 -0.95427173 1.9536507 -1.2840173 1.3342297 -0.6564615 4.182781 1.6744031 0.0901509 -1.8670796 -3.55613 1.5999054 -1.5878327 -3.4672601 1.6627045 2.5173776 1.8319001 2.2182236 -0.58327264 -2.4809923 -2.0056708 -0.3676005 -3.1668699 2.4285398 2.509035 -0.1910277 1.2056776 0.1843168 3.686584 -2.2116594 -3.1060364 0.67178625 -0.89944434 -1.6350025 1.3357226 2.8887358 1.6911615 -1.986662 -1.412687 2.4574032 3.602776 0.72901386 3.0411923 0.7883674 -0.8200201 -3.30189 -1.5852457 -0.9161693 2.3236008 -1.6310749 -2.2471917 0.563804 -1.5224109 0.43335107 1.0632088 0.43770587 -0.8920464 0.9460453 -0.5760011 1.019417 0.039554313 -1.0628568 0.28836903 -0.6981131 4.013182 -0.16070795 -0.24103042 -1.6699759 -1.2867582 -0.19501334 0.12915766 -1.1997604 0.8086998 1.8938477 -0.11299828 1.0480365 0.46264943 0.35295224 1.292472 -1.5327733 -2.5364826 -0.39281464 -1.9659402 1.8146079 2.3708773 0.41912943 -1.7438524 2.5703843 1.4628125 -0.35251346 -2.1791182 0.87778497 2.0493622 -1.8599536 2.209136 0.670741 -0.5440881 0.30201235 0.3761354 -0.9609144 1.340564 1.0703639 0.5350505 0.7270448 1.4496199 1.0693175 0.74786353 -1.383121 -0.049443327 0.3888862 0.3956631 -3.6169508 -0.16821684 -0.147982 -2.3067148 1.7889714 4.769142 -0.13704425 1.7888622 2.617234 -0.62524927 1.9970291 -2.1976926 0.3024267 2.4816482 -0.19624734 0.87827265 1.6600976 -0.3179808 -2.521231 1.0527581 2.4774206 0.7913306 -0.070154876 1.0556027 1.6588062 2.0911202 4.2028904 -1.897064 2.1054928 0.79954374 0.33868334 0.45641005 0.043800972 -1.096717 1.7912288 0.44114628 -0.13351966 -0.2929861 -5.896223 1.1543864 1.6880705 -1.0870265 -3.2034357 0.11785661 -2.6433415 2.673155 -0.43100435 4.2430954 3.305984 1.1796507 3.3577847 1.0923647 1.4698532 0.09927058 1.5318353 0.08158082 1.0576237 2.4216988 -3.74929 -3.6878722 1.5243385 -0.2485211 -2.0057173 1.1912973 0.9838275 -3.0107553 -2.0560594 0.09311967 1.8330375 1.9897602 4.783112 0.5573237 1.2558938 0.29792744 -2.1142752 2.565139 0.98878217 1.7197917 0.89457417 2.38706 0.016961375 1.2536179 -0.84624076 -0.8886111 -0.9957551 1.4369432 1.4157116 2.3882217 0.9474206 2.130117 1.4599608 3.6519551 -2.6570454 2.2371802 0.09281168 -1.790007 0.10922663 -0.7176182 -3.9039786 -4.1376767 2.1294742 3.3379226 -3.7222347 -0.08377272 -0.7545162 -2.2317293 -0.24597032 2.3718784 -4.719241 4.1907024 -3.7821887 -0.22943524 -4.205114 -3.3563678 1.4114022 3.8611548 -2.4183857	Calcium chloride hexahydrate is a hydrate that is the hexahydrate form of calcium chloride. It is a calcium salt, a hydrate, an inorganic chloride and a halide mineral. It contains a calcium dichloride.
9918692	3.6423697 8.714005 4.3700356 -3.37823 -6.9644394 -19.796309 -0.99602795 -0.8094789 14.659311 14.444357 8.240364 -11.349177 -11.209949 20.151854 8.556795 -2.517256 22.528011 -10.942412 -33.94551 11.369644 -8.071101 -25.259691 -16.441805 -6.1963882 -19.362438 3.7081125 2.212448 24.933483 1.34595 -11.330965 3.9484534 3.11173 2.234129 14.694264 29.37901 -0.5321014 -4.044986 13.353963 -3.2966774 -2.0978642 -15.700199 6.332978 11.8132715 -5.4431143 -6.9586945 -0.08822352 1.1374056 6.4023366 -1.4129722 24.7476 12.213548 -10.561345 15.608744 1.1282473 17.322979 10.72393 -5.5446444 15.417062 -4.9493585 -5.617264 12.817651 -14.980276 -0.6307028 21.559107 -9.588779 -4.8087454 7.202849 5.821487 4.223109 -12.795349 -6.2552257 6.744816 -19.260597 5.1653466 5.8085575 -8.58843 -15.429049 21.787426 3.246121 2.9197485 -11.2837925 -6.531874 -5.6548853 10.834358 6.8344145 -6.5936327 13.588888 -3.6096072 17.51057 -6.505176 4.212116 -3.3164809 -1.4920776 3.829662 -1.2460879 0.6547632 9.109797 8.823962 -2.5762084 -7.3022776 11.210605 -9.494407 -17.51167 1.8275312 13.310296 12.307211 -7.829801 -5.3487053 -0.5201164 14.617763 -16.112068 10.9762335 5.5807037 -6.47677 18.409716 -16.391953 -5.5723586 3.6653779 16.473558 17.976074 12.9941225 7.86192 -11.385141 -4.4519844 12.953321 -32.995487 24.273733 11.205811 -16.536467 18.418064 1.4823112 3.0387797 -21.929214 17.572035 28.891045 8.836663 8.52416 2.4736948 26.790672 21.277899 -17.90781 -0.20501652 5.477238 9.84093 23.030437 -18.529453 -16.612297 20.500505 -20.87739 2.667019 1.665957 0.5169568 -18.665327 9.169334 6.596737 4.9298735 20.412355 16.561207 29.562542 -10.036129 -23.545332 4.734192 -13.521131 -7.383888 -9.8481655 -0.09510894 36.01009 12.578685 -17.085415 -4.12836 11.466037 20.13919 6.1322565 -0.63145095 -6.7992463 -4.238847 12.131366 20.000437 -6.0074353 1.3468902 -13.530706 5.8566437 -17.055355 0.15184495 7.6411176 -3.1899683 -2.1955562 -7.4310884 4.533854 -0.16848499 13.087264 11.894544 6.666628 -1.8321217 8.726211 10.835 9.237238 -1.4733326 4.159806 7.958801 5.442898 4.076294 11.1880245 20.313902 7.868621 3.084499 2.6966717 -1.9846027 2.7730298 12.135488 1.9461151 -1.5843447 -15.603241 -13.148809 -1.523271 9.811807 0.12862132 -1.1239595 8.160205 -2.7713454 3.914257 -5.4116216 -6.263015 8.973671 -5.2436714 -17.461105 -13.939456 5.355879 7.5199337 11.052441 0.7396628 3.3660848 6.2131376 -1.7856804 -1.3653389 4.385701 15.988234 -2.0149763 -16.834965 -17.67014 -9.254926 0.44232565 -5.4955926 0.1193158 1.4320607 3.5137968 -0.8172735 -0.08696054 -7.519147 -5.7185593 4.167164 5.338273 -7.569591 6.7065825 7.3941035 16.436201 5.0974226 -19.34157 -5.0930405 4.3525596 -16.035667 -3.3199832 -4.3588285 -1.1846797 -2.232447 -7.3396683 10.881408 3.5958018 14.702909 -4.742147 -0.5550952 -2.8356576 -1.995106 10.48925 22.091358 14.129843 -5.3910046 -3.7580664 4.361422 -0.8028776 -12.349415 -4.645812 -1.8350893 -2.3290071 7.942508 -14.182369 -19.186506 -5.652019 23.523119 11.055598 9.790854 -5.7336035 31.454674 2.3908205 -1.5122728 -27.21745 0.54436314 -2.593561 10.175122 9.566059	Ginsenoside F2 is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. It has a role as an apoptosis inducer, an antineoplastic agent and a plant metabolite. It is a ginsenoside, a tetracyclic triterpenoid, a 12beta-hydroxy steroid and a beta-D-glucoside. It derives from a hydride of a dammarane.
9543123	-0.37511107 1.9206363 0.039437644 -2.7639294 -0.1974088 -3.9525967 -2.2636936 2.5237002 -1.4121162 1.7069358 2.9232605 -3.161298 1.1969368 3.304386 2.0355952 -1.8885785 2.3872068 0.76229846 -5.3986354 1.8795849 -3.1756923 -3.7827954 -0.5588781 -4.590494 0.9391312 0.5240353 1.2574093 4.805729 -1.7071216 -2.3662417 -1.9808054 -2.4262526 2.0088358 2.4521527 0.78244925 1.9994788 1.0316622 2.5648115 -0.24504723 2.0093248 -2.1229863 -0.53814423 1.6249689 -2.7329865 -2.1477199 -0.11496365 3.3252614 -1.2761868 -0.69671375 2.9588838 3.8033528 0.908051 2.271847 2.9527984 -0.67124826 0.7277431 -1.9273875 -2.9223404 -2.1909606 -0.62552917 -0.78409845 -1.8009247 -0.19340912 1.0896991 -0.16306308 0.2284148 0.32798612 0.22700363 0.21956262 1.7318703 1.7540152 1.037048 -1.6433473 -0.116249755 -2.118379 -2.4327307 -2.8176117 3.0208278 2.8881242 3.299596 0.15800054 -3.6021354 -0.5539863 -0.6862441 -0.2711487 -0.68884605 -0.13910647 0.29676038 3.3236363 -0.5760844 -0.51014596 -0.9498214 -0.006033294 0.70184654 0.14395496 1.181095 0.6626222 0.32636043 -3.4057899 -0.44383484 0.76887304 -2.6306043 -4.366602 -2.4046934 0.6724859 0.7268355 -0.19138129 -2.6344461 1.6198914 -0.7473717 -1.9067583 -1.5319197 -2.8670938 -0.46058387 2.995991 -1.9606864 2.8317778 -0.99316907 0.6448813 3.974396 2.6611314 -0.37887886 -3.4121096 -1.5042212 3.1529698 -3.5381343 2.068558 3.068313 -0.5939519 1.2430228 3.2177575 -0.09712577 -4.252296 0.1399895 4.4557695 2.5516834 -0.8743711 -2.220457 4.642513 2.737824 -1.8881527 -0.23074268 -0.3559877 3.5865805 5.448693 -5.1430492 -0.77925116 1.0749217 -3.7795987 1.4628626 4.2927113 -1.8410217 -7.9729137 0.63241655 -1.9223218 1.3240411 3.9478483 1.5203794 1.332264 -3.2333748 -3.809046 0.9861021 -0.80295295 -3.2562163 3.476659 -3.0244963 5.751975 2.8172102 -1.9888034 -0.9047933 -0.24971263 1.1832687 3.1705575 -0.25973254 0.971201 -1.3354546 3.4643621 0.95858544 -2.76745 -1.0941086 4.8908668 -1.3451984 -4.611932 -0.62546134 3.0120454 -0.8507526 -3.5481122 1.8418363 -0.5140033 2.2142723 4.27753 2.1112733 -0.20837232 -0.5588323 -4.7964773 0.26197657 2.0500915 0.32485995 -0.2997439 -1.4649141 -1.4375806 -4.7520905 2.2353504 2.976723 -0.7403834 -1.4661986 0.64924973 -0.05398786 3.6529918 1.8358736 -1.1610092 3.0363507 0.22723576 -1.1378 2.3439536 -1.051372 -3.1558847 0.3466046 1.3615414 -1.9133155 1.0063103 -2.2174509 -3.4911382 1.277774 -5.2485414 -0.36618444 2.9269562 -0.12183073 -0.73519427 -2.1455529 1.621235 3.1654954 -0.75109893 -1.2952185 -0.99195886 0.4231403 0.77552485 -0.55041456 0.46352485 -0.7258568 1.1905036 -2.2937126 -2.2161944 -0.8130683 2.042478 -1.7048448 1.1998434 0.4946234 -1.12423 1.8474799 2.1386044 3.0551789 0.282757 0.5198562 -1.7935828 -0.80131096 2.722194 -3.8341203 -0.23715517 -3.3702552 0.648685 -3.6512432 -1.9046042 1.2429535 -2.469422 0.35727277 -0.09652962 0.4202424 1.6332362 1.189179 0.6626074 0.21892603 2.5652173 5.9592257 4.187583 -0.5948392 2.4309082 1.7956643 -0.5081982 -0.9043078 -4.3199053 -3.0801826 -3.0160754 0.9415865 3.684808 -2.430675 2.6055474 -0.96167964 3.6559067 0.20830476 3.493161 1.4407974 3.5352004 -0.95297915 0.5135851 -2.7845175 1.4914691 -0.6586797 3.1169178 2.3878548	3-(2,3-dihydroxyphenyl)propanoate is the conjugate base of 3-(2,3-dihydroxyphenyl)propanoic acid. It derives from a propionate. It is a conjugate base of a 3-(2,3-dihydroxyphenyl)propanoic acid.
91666356	1.8958473 5.2871475 -1.2014124 -4.0903215 -6.0080104 -4.3346105 -3.7216167 0.053197876 -1.118715 5.619114 9.363686 -5.5497217 2.835464 6.70014 3.309999 -3.0158143 7.465888 -1.526789 -10.306048 3.3978777 -0.58492833 -8.318423 -4.0987267 -2.9391198 -5.2231545 0.05318898 1.5390297 10.204528 -2.1162171 -6.6385665 -1.5326382 -1.282778 0.20640431 4.8841705 7.0218096 4.231216 -0.31375507 4.0419426 0.13469744 1.6355305 -1.0764344 1.8014433 4.255503 -5.0589147 -1.7466866 1.5326977 0.2825699 -1.7865045 -2.0020082 0.9229058 5.9101086 -2.5824537 0.76183116 3.2030826 0.8272238 4.3307877 -2.400663 2.6824749 -0.647161 -2.4628086 4.080698 -1.9950045 -2.088075 6.899881 -3.4592829 0.48325154 2.8661838 4.732415 0.8665712 -3.4297376 1.9161074 2.0620055 -7.3573475 -0.7716106 0.30258107 -1.840666 -3.8220236 6.8665566 4.272219 4.704653 -2.337636 -2.2054062 -0.9211726 6.5868635 0.8322712 -3.3796508 -2.178505 -2.6517684 7.7182474 -3.2957199 0.39947718 -0.42642146 1.3861977 1.5959576 -2.7426217 3.288735 1.7368023 0.61970305 -4.345481 0.12938848 2.4771335 -6.353126 -5.792453 -1.5654328 2.0229726 2.3812995 -1.2505563 -3.7803614 0.16573521 4.146883 -4.3187137 2.3274612 -3.2568939 -4.8110585 4.5028677 -2.3270571 -2.5849419 1.0720148 2.0782764 6.53401 2.4588516 0.17512304 -0.05423233 -0.8634074 4.216351 -8.045254 5.6758723 3.8752332 -1.9745762 4.881504 1.0359324 -0.5255197 -7.17519 0.8346604 7.132424 2.3729825 1.8915086 0.401749 10.355125 7.0797358 -1.4900297 0.912573 -1.6031928 2.95622 3.7880766 -10.22045 -6.965412 3.5879495 -2.2848272 -2.291165 -2.6510193 -1.5500969 -7.714698 2.8165667 2.4118314 -0.633348 2.249141 4.1614 4.887313 -4.5425572 -3.5484912 3.40142 -1.4834403 -2.7804244 -0.3242538 -0.28987926 6.9913197 5.076613 -5.902799 -1.4514871 0.5453315 6.273822 1.1070534 1.0683042 -2.1381433 -1.7450973 4.7542176 3.8504856 -2.0556998 0.5853621 -0.83358705 -0.84313726 -9.30785 -0.86425066 1.7382537 0.6290136 -8.363159 3.6292794 -1.0653119 -0.033221744 5.984731 5.0864296 3.2857778 -3.3106363 3.0266757 1.7082363 8.80655 -2.365542 2.0702999 1.3733885 0.39101896 0.012639165 1.4059305 5.0413 -0.030545682 -0.13155714 4.16468 -2.9983678 4.770414 2.068958 -0.39477515 3.7119746 1.5803379 -4.6139326 5.6444325 -2.03306 -1.127498 -1.0356795 2.052911 2.2272005 1.6823157 0.27703112 -3.8844814 1.5376449 -3.666923 -0.18012449 0.8549205 1.8702841 1.3420742 1.0014167 1.3973367 3.9098353 0.5141632 -4.0580206 0.17078477 -0.8316035 -0.9296331 -2.389548 -4.2955127 -6.5407014 -2.2118812 0.28705925 -3.935661 0.9061328 -2.4810162 -2.026826 -0.7934554 1.7533569 -3.7009866 -0.6274066 3.0119324 0.7732451 -1.4368104 1.2317475 -0.14724341 -0.6519609 3.9272969 -0.027580366 1.0989975 -2.450226 -3.3180764 -4.1062293 -4.4097695 1.259246 -2.9451163 0.37703216 5.2674932 0.23527688 1.5666556 -3.459428 -0.1418038 -0.5015382 0.046550304 6.850587 0.69555753 1.6894279 -0.29054862 4.965646 0.25008482 -2.5706458 -8.714755 1.8774917 -1.7361484 1.6279352 1.3661566 -1.5239387 -3.5313427 2.1627378 4.442277 4.0523677 3.5591145 -0.7363956 5.6924505 1.6552984 -2.0641086 -5.6077456 2.5285585 0.16463134 3.3225758 4.1998305	9'-hydroxyabscisic acid is an oxo monocarboxylic acid that is (+)-abscisic acid substituted by a hydroxy group at position 9'. It has a role as a plant metabolite. It is an oxo monocarboxylic acid, a primary alcohol and a tertiary alcohol. It derives from a (+)-abscisic acid.
5280716	-1.5720041 3.0427957 0.23532851 -3.4132583 -3.2898238 -6.348837 0.35980755 1.5147448 -1.6745956 2.6099036 2.6724336 -3.42555 0.6960477 -2.5681996 -0.4435099 -1.729003 1.2006862 -1.3940177 -6.357393 3.5385442 -2.3281784 -5.0039625 -1.8998843 -5.348484 -1.8823454 0.078953 3.2326355 3.2758713 -1.8653314 -4.8626823 -0.88835484 -2.7138054 0.61464393 4.072053 3.0367026 4.4418745 -1.0508676 4.039705 2.0772402 5.1054378 -1.654189 1.8539466 -0.8401601 -1.1147083 -3.4302642 0.9199191 -0.18952504 1.9134479 -2.4890428 4.3662395 4.0344048 1.0763634 1.2908826 3.0756655 3.5523694 0.6164018 0.50274837 1.5641322 0.016925037 -1.9684842 0.6747805 -2.6950881 2.6150563 3.4889429 -4.7206526 3.5515683 3.8778896 1.1423677 1.3011407 0.38363102 2.7275329 4.286881 -5.394254 -0.71251094 -3.0900648 -2.1629448 -5.0933337 0.7677567 1.0303946 2.902619 -4.713053 -3.048298 -1.5959278 3.4479616 3.7391798 -3.5865717 -1.4396014 2.1686218 3.588169 0.8452931 -0.71023536 0.027771767 0.22182842 4.6517773 -1.1826218 1.2856745 1.5996703 -1.7290244 -2.8244421 -0.9609464 3.5733535 -0.7775252 -3.8950062 -3.6120784 -1.0538764 -1.4324832 -3.7065468 0.85567683 -0.46106112 2.8372355 -1.1093689 -1.8159093 -4.283027 -1.3814263 1.0121006 -2.0047748 0.61691546 4.4905825 1.0281943 4.0521135 0.90682584 0.3668123 -1.4299777 -1.9485219 1.0779921 -2.977682 6.4737415 5.4862432 -2.4761207 1.8803365 3.142744 1.7551453 -6.035009 4.8674874 4.8935146 0.22580789 -1.3281815 -0.344725 10.725647 1.8675351 -2.0170746 -0.50804764 -0.44837534 4.1524477 6.8088865 -8.159371 -2.5658996 4.065442 -1.9966166 1.306282 -0.18210317 -0.70945007 -5.037684 1.8973358 2.1874707 0.18225847 5.962889 2.9238338 5.597409 -1.7636756 -7.108468 0.6940395 -0.9764318 -2.632341 0.80696404 -3.3207777 7.5000086 3.966754 -4.6383247 1.0338984 0.118970826 3.5565052 2.9125876 1.0267016 -0.9966911 -1.065625 7.9884768 6.619862 -3.4752572 -4.8060417 2.11832 -2.8354223 -5.378783 2.3013048 2.0483623 0.82725966 -3.3184018 0.6722537 1.5758667 1.129823 4.900219 3.889217 2.7875066 -1.6945924 -0.65852386 1.3622308 4.5901747 1.3815743 1.5017334 -0.7802089 -3.7488523 -0.31462294 1.1255834 4.361857 -1.416314 -1.7883583 2.5744634 0.19464499 2.6280544 2.6059458 1.1621903 0.8948807 1.0535994 -1.2574524 3.8808753 0.78507084 -3.9171808 -1.7429787 4.723999 0.35737228 -0.40343368 4.256596 -3.9695165 4.032005 -5.7091227 1.6155792 -1.5668194 4.284777 -2.7450614 2.7493827 0.5514621 2.4743798 -3.8226986 -1.6790504 0.9136902 0.61384684 1.2335424 -1.0483503 -4.569928 -1.7638309 0.7333755 1.4746413 -0.11295813 -1.5533801 1.3430896 -2.662316 -0.8197875 -0.519294 -3.1341012 0.4745255 4.4448247 1.8543957 -1.1543906 1.9296663 -0.9306243 -1.4264816 3.170239 -2.1954305 0.53102624 -0.23232941 -0.40599424 -5.1322412 -0.078065306 -1.7476765 -0.9617744 0.9619032 3.3663278 1.3565311 3.1961415 -3.3952014 -1.2800977 0.78227043 2.1991243 3.5650017 2.829554 1.5926267 -1.9496202 -1.1281728 -0.4025265 0.18399945 -4.545076 1.9801183 1.6412926 -0.59639084 2.9030852 -1.7849649 1.0072482 0.83337855 2.858362 0.72009224 6.459494 -2.9122803 3.0947537 -3.0334585 -0.9329588 -4.79529 -0.44922304 -0.39220873 5.027931 2.6393254	3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid is a dicarboxylic acid that is succinic acid substituted at position 2 by an acetamidomethylidene group and at position 3 by a hydroxymethyl group. It is a dicarboxylic acid, a primary alcohol and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-).
69822	0.60712266 2.1553648 2.386368 -4.3071437 1.2465329 -2.0565495 -0.9935378 2.8998907 -2.8080432 2.7614267 2.423603 -5.0567746 -0.9580253 -1.1497391 -0.8105426 -2.3913958 -1.0567873 2.4294202 -4.7403936 0.10561831 -3.3413818 -2.3516412 -1.001065 -7.6929336 -1.2625482 4.6642303 0.3484287 4.6025243 -2.9654157 -2.8535357 0.94260436 -2.6368184 -0.5469531 2.801419 4.5180497 2.9094045 -3.7056355 8.480038 -1.9287578 3.3943439 -1.967416 -5.5422177 0.16872904 -0.48537236 -5.1012745 0.65831494 -1.210691 2.589966 0.2873242 4.7912917 2.6361747 1.7490443 3.0187545 2.2174704 1.8453006 -4.265266 1.0854113 -0.34597328 0.6108783 -2.2199283 -1.8113781 -5.380483 1.1041431 6.1548457 3.4808228 -0.4757526 -0.8003198 -0.96988726 0.70647126 -1.7030804 -0.3168655 -1.3027698 -1.6921684 3.5058665 -1.3370045 -0.50463367 0.18854268 4.6235948 0.2231464 -0.34398532 -3.5058858 -1.3694255 -0.117644995 2.6424503 1.4235245 0.6162545 2.3311515 1.761817 7.018838 -3.0484967 1.0331202 3.291169 3.3439813 -1.326985 0.6284473 -1.242197 0.3405669 0.36671668 2.4725356 4.659712 2.958362 3.2085152 -3.445201 -0.12960267 -4.485291 3.137238 1.6273831 2.7304835 2.8353395 4.5648365 -3.0928516 3.494813 -3.7306826 -1.7875648 1.8393521 -1.7553796 -1.0082321 2.1016726 2.4424222 6.179682 6.499861 3.131774 -5.374072 0.12605049 1.3963919 -7.2258525 3.8916347 5.155446 -0.076623484 3.0560126 5.842069 -4.2368693 -2.4590292 2.4027076 4.124761 -0.5653282 3.0703971 1.3914876 8.305405 -0.011375502 -5.3361154 1.5317595 0.87305224 2.8083918 6.5093036 -7.703082 -4.0531893 6.8652163 -4.902845 1.9040514 3.2861276 -0.3857959 -3.1371598 1.8007623 -3.4607525 3.1069946 4.2354436 5.913202 8.805859 0.056138545 -5.5539875 0.4937998 -3.8238177 -4.150317 4.373206 1.2945441 4.1993046 5.0162907 -2.183299 4.5421886 2.7260907 4.577454 -0.23590104 -0.2450329 -1.8761806 -0.62346345 7.418998 3.4139707 -7.177664 -7.3005013 -0.40730906 0.029529527 -3.051578 0.7973608 3.357106 2.1547358 0.34795633 0.28328365 2.7071247 4.1133895 1.7497178 6.995357 -2.127542 1.3762257 -0.55120844 2.1626694 0.3348801 3.7292337 2.9355996 1.221733 -3.7772768 -1.0211467 2.7825928 3.5250478 1.5376325 -4.770173 -0.13367303 -0.12708083 -0.41378385 0.5393665 -1.8708997 -0.27084643 2.3030694 -5.675371 -0.4624972 -1.0802995 -4.584881 0.04307989 4.952674 -2.9523773 -2.164944 2.713934 -2.7314603 3.4227107 -9.499376 0.3194948 -2.9521863 0.9091984 -2.664893 3.442429 -0.4493978 0.6875514 -2.999924 -1.418896 -0.6404097 -0.17652202 6.074996 0.93249536 -2.5427425 1.2323899 -0.5902002 -2.8446152 1.5174055 -1.6672196 2.9932804 2.7452009 1.5789611 -1.6589458 -2.2711499 3.9954846 3.8571546 -0.74483275 -0.26578787 1.5257416 1.6259513 -2.5551007 3.0294285 -5.3592515 -4.777038 -2.4260128 -0.2065795 -3.9354913 -0.25009832 -1.9623044 3.5126567 -0.39491108 1.9893935 -3.585998 4.4882474 -1.6123683 -3.2395217 -1.6970184 0.6439307 1.0543867 1.9136727 7.259113 -1.9823965 -3.3605564 3.8598382 -2.393304 -3.0298083 -1.1943238 -1.7102939 -2.5047038 5.656026 0.46314758 0.45030487 0.069827914 4.2798758 4.0708566 3.5682285 1.2585934 3.4106646 0.1641869 2.2459955 -4.8778586 3.112011 -0.3232071 3.225846 3.5283759	Undecane-1,11-diol is a diol that is undecane in which a hydrogen attached to each of the terminal methyl groups has been replaced by a hydroxy group. It is a diol, an aliphatic alcohol and a primary alcohol.
70679020	-4.5674644 8.31078 3.1949499 0.09823279 1.0234761 -27.40562 3.0061517 -0.50655234 15.490296 5.855206 0.93444943 -7.241615 -12.821619 9.720232 8.230679 -4.0499554 5.9994698 -11.181412 -32.32443 14.970653 -9.513542 -20.05501 -13.406247 -6.320191 -11.129079 2.135292 2.1771135 8.652473 0.25256744 -7.63937 1.9776634 -2.0301464 3.1414828 12.605876 20.919355 1.2161767 -7.212154 13.886565 1.944668 -0.96445644 -13.644591 5.921899 -1.5887446 2.1947129 -5.174125 -0.6340229 0.26053828 6.8305926 -1.855234 27.605522 8.931676 -2.547542 14.215655 2.8741448 18.764194 2.1792257 -7.2086043 13.141956 -5.254784 -3.1722536 6.870748 -8.933095 0.93033993 6.9585786 -10.053419 0.603896 6.3221097 5.6014743 0.14882891 -9.166917 2.185504 4.0963397 -12.943054 5.536651 -0.23408616 -9.466714 -23.280287 15.856582 1.1610935 5.610393 -11.281006 -9.670573 -6.992899 4.873467 6.3222837 -3.7268693 8.631337 3.4240212 10.615745 -4.072624 -2.2009125 -0.7112025 -1.999393 5.392564 -2.4790816 -5.099643 13.472057 1.7934598 0.75659066 -4.0008583 9.680822 -1.160172 -18.300041 0.56334984 12.043528 5.164083 -2.6549432 -0.14389879 2.2744503 6.252261 -13.038505 7.717193 5.22721 -3.0783532 17.807821 -11.001562 -4.000218 7.783452 11.83965 11.923499 12.634471 3.9967098 -14.624675 -7.280444 9.566287 -24.30195 22.528318 8.943155 -15.862426 10.693505 0.48019153 4.260318 -15.484861 21.762634 25.993505 5.2419147 8.40099 -5.2686896 18.868027 17.619974 -10.732868 -0.60214305 3.6625772 4.0614147 28.71244 -8.200577 -10.9196 20.59635 -15.182562 1.6425675 11.907288 3.318308 -9.75744 3.701277 0.06655201 7.235523 22.953041 10.780314 24.434896 -5.44534 -22.463488 1.8947917 -12.267132 1.1239052 6.8318677 -3.639886 34.85706 9.807862 -15.174844 -1.3918983 12.507435 15.482912 10.559437 -1.9628077 -4.3667865 1.734691 17.412477 17.107435 -3.7199192 -2.3927066 -13.7970705 5.4250197 -13.165334 0.38303632 1.8700097 -3.175022 3.321228 -9.361777 4.733156 -1.1210848 9.265553 8.145326 5.205628 9.411335 1.8667115 6.758988 4.0168843 1.7153945 1.9953911 2.2202368 -0.7470596 -4.453273 8.745077 17.824806 7.3133516 0.7494295 -2.9952548 1.0594754 -0.018430775 11.015838 1.3043746 -3.6180875 -10.074709 -4.310577 -5.6618476 10.741162 -1.6958513 -0.91379565 4.3014097 -7.7385645 -4.314653 -1.2290256 -2.714236 12.075965 -4.8353643 -13.394675 -12.190992 5.352794 6.6545362 6.4321523 0.44159168 5.4570637 3.648056 2.6537797 -3.4940884 1.542725 14.456046 -1.0087519 -19.194359 -8.566096 -4.378964 -2.0227304 -1.4724028 -2.146355 9.407786 3.3959868 4.629626 -10.440539 -4.1043024 -4.291395 4.054423 5.3347807 -7.3293314 8.123467 6.195146 10.559354 0.2847697 -18.360811 -7.6031017 5.1091514 -8.509069 -7.38638 3.5427659 -1.2725469 2.172776 -6.0580325 8.6036825 7.429765 11.723755 -0.6964236 1.4703842 -1.2747384 1.4852526 3.1962261 20.15136 16.352139 -2.1366634 -9.033612 10.509161 7.013308 -1.6068287 -4.4442816 2.5212293 3.1825483 14.067031 -12.705117 -5.564349 -5.858506 17.091362 5.062595 8.04561 -9.897157 22.91883 -3.2816575 4.1779227 -18.739368 -3.9987376 -5.149583 11.564557 5.2294526	Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc6S is an amino trisaccharide consisting of N-acetylglucosamine having an alpha-L-fucosyl residue attached at the 3-position and a beta-D-galactosyl residue attached at the 4-position. It is an oligosaccharide sulfate, a trisaccharide derivative and a glucosamine oligosaccharide.
5283245	-1.4736905 7.247105 -0.3141894 -8.9879465 -8.89341 -12.770538 -7.54636 -0.37176052 -0.9349209 4.1197658 11.956258 -8.172503 4.428148 3.4152026 0.06431667 -3.8984787 4.476115 0.91235423 -19.179304 3.6752925 -1.123185 -9.472465 -0.41104862 -8.694218 -5.9860897 -2.7471175 0.9986851 16.485119 -2.6952014 -10.905486 0.99074376 -9.341861 -2.8202195 9.1224985 10.87691 7.558227 -3.8775933 11.480293 3.0688872 3.87432 -1.6740849 1.0540498 0.25666174 -10.91231 -9.33127 -3.8330212 -0.5061595 1.2624905 -1.4699236 10.363299 13.343541 -0.59941995 6.9243164 8.197002 7.1944027 -2.2412531 -0.975916 -2.1371489 -3.697877 -5.0310006 -0.9147287 -7.7611914 -0.06533736 15.749064 -3.9988708 4.802532 8.400481 0.9225029 6.453041 -0.9369321 1.8725988 6.686198 -10.926717 3.7808223 -3.4457066 -1.4045936 -11.314186 9.53032 6.138083 9.47036 -9.538515 -3.5903947 -1.8653622 10.066153 4.578259 -4.960247 2.3028955 0.7402164 16.767378 -6.180659 -0.40523016 2.2888982 4.2185807 4.6436787 -3.403896 2.8680978 7.309113 0.9011589 0.8432083 -1.3028868 7.7782793 -2.493881 -10.320343 -4.852367 -5.6443286 3.3856642 -2.338129 -6.867898 -0.46019715 11.363281 -5.4952464 -3.2311513 -11.335218 -2.7037032 4.988647 1.4731193 -1.8380877 7.588368 5.474976 8.737854 7.5476913 0.039917927 -0.24349135 -2.5421383 6.030276 -19.597824 14.804327 14.410015 -1.0907699 10.579062 11.694252 -3.0151994 -14.716192 10.724986 13.726791 0.5011828 2.3662899 4.104401 19.802929 9.408713 -6.491392 -2.1561983 -6.333712 3.541171 14.267747 -22.377003 -4.862363 10.273848 -7.9884486 -1.3382323 -0.47335723 0.3753234 -16.310236 5.4788723 3.544381 1.0605679 8.612956 8.668167 14.731902 -6.9156046 -15.628766 4.026286 -4.512431 -9.886198 3.5854888 -4.463309 15.836175 13.753215 -15.0144 5.232431 5.454405 14.279766 1.7530133 6.0315413 -3.869802 -4.1937237 16.117426 11.57358 -10.269487 -11.382701 1.5415734 1.4119349 -11.200391 2.441703 4.351458 2.6759648 -11.516763 7.361483 4.17447 5.5951276 6.0419397 14.97939 4.2834325 -2.9965115 2.8265193 -1.4705944 12.448931 3.3534875 3.0322688 2.9546146 -5.790123 -1.9519385 4.3067613 9.313317 3.3023257 -2.7133183 4.709705 0.24474248 5.7326856 4.643158 -4.1701417 -0.58776975 2.6515474 -9.225097 2.779554 3.0692682 -6.3987284 -1.9153929 9.457512 2.523922 -0.99173975 5.3435583 -8.350683 7.2405086 -15.893551 3.1172266 -3.277133 2.8997557 -4.117269 6.0148225 8.322533 8.592353 -3.2223856 -7.5269017 4.971745 3.4319866 8.936413 -2.7397285 -11.054383 -4.217195 -1.8221688 2.2952297 0.110020086 -1.5119674 -1.1405401 -2.7350726 2.692673 0.22809651 -7.8099494 1.9495993 6.690345 1.945169 -2.6586971 1.1690788 0.87846756 -0.8041396 5.885484 -3.2942495 -0.7683164 -1.6679201 1.8129421 -6.8013453 -2.0492287 -3.010119 0.24949667 2.1462235 0.4051087 0.5751618 7.6013885 -5.380748 -1.5403672 -8.066235 1.393033 11.949384 6.855847 5.1556826 -2.1572149 -0.039860792 4.5234833 -3.2105184 -14.082846 1.2786447 -4.600296 4.44758 7.808442 2.5988884 1.4435728 -3.9520037 7.5439706 3.7286806 11.800413 2.2665308 12.125055 -7.216774 3.075542 -15.191085 2.8723748 -0.43115622 3.5578425 8.294739	Methyl (5S,6R,7R,14Z)-5,6,7,12-tetrakis(acetyloxy)-10-chloro-9-oxoprosta-10,14-dien-1-oate is a clavulone that is a chlorinated prostanoid isolated from marine corals. It is a clavulone, a methyl ester, an acetate ester and an alpha-chloroketone.
563	-0.4868883 0.98866904 0.09148836 -0.57396245 0.66647774 -2.372182 -0.7472999 0.2055209 -1.2427224 1.5947618 0.5193565 -2.0548341 0.38325596 0.7037674 0.6505177 -0.6779252 1.3871042 -1.3092936 -2.9986076 1.7033339 -1.5817579 -1.5689088 -1.4121066 -3.445662 -0.6670838 2.0219352 0.49913067 3.0755246 -1.5621364 -3.0315976 -1.4685009 -1.0248009 0.3757624 3.6705801 1.6071234 1.3111817 -2.263655 2.979828 0.7957579 2.6597142 -0.4888119 -0.21615471 0.8205543 1.1951832 -2.8216329 -0.3247373 0.7367059 0.2658108 -0.2407581 1.4101412 1.1724956 -0.23906988 1.4586134 2.4439015 1.7688491 -0.54111505 0.73622936 0.2994029 -0.09724109 -1.2617947 -0.61678636 -2.723874 1.2741134 3.6833925 -1.5524728 -0.3189282 -0.01356256 0.68013966 -0.5341999 0.016914189 0.86775255 1.4197176 -1.8830824 -0.05614963 -0.5430264 -1.1518388 -1.6094364 -0.63084316 -0.1121242 -0.09816794 -1.462498 -0.38867933 -0.8158138 2.162224 0.60402614 -1.0512521 -1.5111611 0.9024144 0.67721796 -0.37928945 -0.8111422 2.0046499 0.9609588 1.7673438 -0.13936916 -0.45230278 -0.31281134 -0.94920623 0.46229452 0.32242528 0.008957169 0.9044099 -0.24617723 -0.06381833 -1.150864 0.26504993 -0.3862065 0.45943612 -0.09534017 2.4388056 -0.7461693 -0.26677996 -2.4978294 -0.607599 -1.4490273 -1.2352105 0.70218 1.0307453 0.9570033 1.7269353 0.3719064 1.4617751 -0.4835808 -0.66565907 0.6781821 -1.6044527 2.7712882 1.0446703 -0.7767293 0.91378087 1.7953802 0.021362659 -1.4325476 2.0813181 0.5615849 0.040110596 -0.39912266 0.8324929 4.0623293 1.5477786 -0.7768998 -0.024967887 0.19252214 2.5772076 3.2603273 -2.3666162 -1.2821774 2.1623335 -2.0748274 1.0500818 -0.37570256 -0.08994651 -2.2971687 0.77657604 -0.47730708 -0.50265026 0.5844747 2.0955205 3.4432054 -1.5236902 -4.422068 0.82567173 -0.77100235 -1.9352142 0.57444835 -1.1174929 2.282832 2.7233138 -2.0292842 1.0304657 0.02117446 0.9533611 0.31594265 0.9167856 0.12401778 -0.65662277 3.781437 2.108899 -1.8538896 -2.3554485 1.6143243 -1.0754517 -1.1257861 0.6333495 2.3275049 1.2832375 -2.392584 -0.98998004 0.8032603 1.7614983 2.669517 1.7883109 0.31409755 -1.4353864 -1.1467694 0.6394626 0.56992173 0.8744146 1.8634343 -1.0459352 -1.9472625 -0.82065135 0.5147691 2.1925726 -1.7353832 -0.78443897 0.86617583 0.31368786 1.1930289 0.35777843 -0.8273413 0.8095721 0.59341633 -1.2483015 2.8218007 0.417523 -2.616559 -0.6881125 1.7967995 -0.18121448 -0.6912938 1.7444537 -1.5675889 1.9803325 -4.103248 0.43940765 -0.2613657 1.1969793 -1.3954222 0.7624861 0.9747126 0.775838 -2.137245 -1.3748969 0.019151159 0.9911922 1.8754166 0.028339524 -0.47802734 0.0071896017 0.7939256 0.84506667 0.8318578 -0.36200088 0.19996265 -1.7547561 1.9013368 -1.02928 -1.6165218 0.06630585 2.2235456 -0.23670426 -1.1170086 0.3116027 0.033191975 -0.46645728 2.7808528 -2.162894 -1.2032458 -1.0649806 1.4498595 -1.9327855 -2.2202353 -1.728033 0.26048836 0.9181447 2.3354928 -0.8470167 2.655222 -0.8320773 -0.8223461 -0.36652043 3.0745697 2.7711608 1.4922385 0.5992987 -0.6440507 -0.95508 -0.67398643 -1.9570708 -1.5961194 -0.29804283 0.013227522 0.1574991 1.6144706 0.33219916 0.50146055 0.14561227 1.8716197 0.5182933 4.023174 0.079805486 1.5905954 -1.038152 -0.048111662 -1.9660445 0.1352488 0.27632928 2.270252 0.5724194	3-(methylthio)propionic acid is a thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis. It has a role as a phytotoxin. It derives from a propionic acid. It is a conjugate acid of a 3-(methylthio)propionate.
444025	4.9015756 8.062936 -2.0941732 -2.8229845 -5.9396415 -8.406836 -8.133297 -1.8160402 2.64268 9.3234625 9.51013 -6.2719865 -1.1636215 10.180598 2.4657109 1.2150607 11.024015 -1.8269439 -13.995036 7.316642 -5.4823494 -11.394328 -7.7647324 -0.34865797 -7.618285 0.31325805 -1.6941898 14.146237 0.22755066 -8.195241 -0.044261433 -2.4125078 -1.887992 6.992009 9.423938 0.9502182 -2.7864187 8.01309 -2.322861 -0.09900297 -6.311489 5.66136 9.684125 -6.2298937 -0.96639305 -4.8038535 1.2946571 -2.5019925 -4.667848 6.1483355 9.742225 -5.584532 6.132455 1.9501777 4.47772 6.501126 -0.8684943 4.1746707 -4.4677505 -0.21861239 6.84317 -6.221064 -4.4590697 12.081269 -3.560328 -1.07309 5.014851 4.5366316 3.0858977 -1.1808767 -4.7538896 2.5651171 -7.7717557 1.0274098 4.216518 -4.3685355 -4.0418625 10.923489 5.109226 7.763249 -3.073446 -3.7497406 -1.6167405 8.176803 2.6039677 -7.7752757 4.1215773 -0.4833854 15.015243 -4.1133714 4.446895 -1.0275117 -2.3860862 3.0445905 -3.5749674 7.338891 1.7620876 0.22834827 -4.081254 -3.2133365 0.780238 -8.648382 -9.705588 -1.8759674 4.4196153 3.208547 -3.895307 -10.956389 -6.368256 11.12533 -8.9174185 -0.56342196 0.7384232 -0.026832081 8.769431 -2.6299713 -0.94226176 0.38641882 4.9949512 5.132302 3.641923 0.18054792 -6.6007366 -4.213326 9.756287 -13.530984 11.089984 7.029943 -2.381894 11.123583 6.394337 1.2304451 -11.3550205 6.3020606 11.83777 6.6776247 5.604062 3.9256618 10.127246 8.37259 -5.2754283 0.39448926 -1.9207276 3.4971972 5.578002 -9.076276 -6.8163404 5.548798 -3.7822964 0.24026607 -1.6702838 -1.8389297 -8.472704 1.3472457 3.5401156 0.32167393 8.464374 5.4397492 7.6469064 -4.2989607 -8.412855 1.9439821 -8.376894 -4.0374637 -7.4583883 -4.068716 14.278887 4.7682133 -12.837253 -1.3016373 3.0526128 6.8219457 3.2519755 1.8641098 -0.2524538 -4.959173 5.3671117 8.343385 -4.410713 1.9103625 -0.6176378 6.869744 -11.517775 -1.9581983 6.0194435 0.93677837 -8.320055 5.323363 1.3597583 2.5763073 9.010361 7.223298 5.612482 -5.535153 2.5381243 0.10509908 11.195917 1.2443751 1.0061262 2.6694531 -0.5786717 -3.024886 3.8233867 8.443215 5.317578 5.3997073 4.9035363 -0.414536 2.9418669 7.7482657 -2.7639701 1.096603 -2.1456697 -7.4119763 5.301387 2.741814 -3.26485 -3.8885853 1.760757 3.0828128 4.8841534 -6.2518163 -5.215925 2.1657395 -4.7108464 -6.082457 -0.31157333 1.3273736 2.011637 2.7458036 4.3838425 4.3662114 4.157905 -5.781199 1.4561222 5.3764896 5.7515993 -0.522489 -4.218154 -8.839652 -3.909279 0.47716787 -4.048748 4.295647 -6.3639345 -6.1551647 1.7795472 4.8339615 -4.1683164 -5.3088427 3.5288243 1.3681593 -2.703066 -0.17722021 -0.4836399 4.8905277 4.1025357 -1.8664912 3.0260923 0.4651938 -5.009707 0.7408419 -5.092452 -0.08326626 -3.6529174 -5.620286 -0.030513767 -2.769581 3.570725 -2.302162 0.3415734 -1.525457 -2.3242805 8.865034 11.266043 -1.7724543 -2.5348015 -0.14139733 -1.0503573 -5.942986 -10.131613 -6.1771 -2.2057424 4.4305654 2.2347524 -3.9243846 -6.2548413 -1.5739386 6.9527144 2.8948395 3.8878367 -0.74343127 14.324845 -0.44452855 -0.06898305 -9.463064 4.168643 -1.812839 1.5522032 7.6050873	Loteprednol etabonate is an etabonate ester, an 11beta-hydroxy steroid, a steroid ester, an organochlorine compound, a steroid acid ester and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug. It derives from a loteprednol.
9547124	3.3522723 11.363781 3.679894 -5.8379736 0.9779312 -9.314336 -3.488962 5.4775186 -1.9011817 3.674611 8.534985 -6.5578423 0.65820956 -1.7412701 -1.2956386 -3.4505475 1.9833362 3.6480384 -13.170246 3.403179 -7.0270486 -5.0821114 -1.0908389 -9.157459 -5.1091948 2.6981776 0.27310938 8.141202 -5.9945083 -8.023239 0.6318121 -4.9712286 -3.7074633 6.6546936 8.774785 5.3473916 -2.170499 11.934111 -0.8371507 3.947647 -4.5116105 -2.8280337 -2.56147 -7.046054 -10.507133 0.2959762 0.041255023 4.3118124 -0.7997836 7.124021 9.393724 3.1128116 5.187048 5.1731815 6.8459945 -5.227647 2.4183502 -0.7733212 -4.1249223 -4.911335 -0.83738965 -10.465011 5.4177904 12.937676 1.5342394 1.1963542 3.482526 -2.9060612 6.920965 1.5534971 0.024733007 3.3440967 -8.595265 5.258171 -3.1284223 0.8483057 -6.2496705 7.4869637 2.1246088 4.3338466 -5.811088 -2.6647096 -0.61713284 5.151916 1.9863464 -1.1313739 6.535011 6.5769916 13.334987 -6.002413 1.0706286 2.720562 4.0070944 0.0017418414 -1.0097982 1.7671211 6.2086096 -1.6665542 6.3634205 3.233594 7.2063413 3.8129685 -6.2428193 -2.8546147 -8.04454 0.9900987 0.85523117 -0.55607855 0.9907211 9.54027 -4.739255 -0.9839742 -8.549059 -1.409246 3.4879982 1.3936847 -4.544437 3.2506125 6.1375933 5.225174 10.086441 2.3772452 -9.306944 -1.7215585 4.933846 -13.373735 11.298651 12.379779 0.839645 8.954814 9.715533 -1.8950175 -7.7371616 8.054762 11.717052 -0.9185944 2.8207235 3.72641 15.80686 4.159014 -5.823417 -1.2481719 -2.2330885 5.0366087 14.072132 -15.446493 -2.3844233 12.676948 -8.94368 3.6032488 4.925145 2.203862 -10.696963 1.9320297 -3.4614964 3.9860446 9.391633 13.133728 16.309378 -4.0511284 -12.608056 0.7664223 -7.9639416 -6.7149687 6.8776035 -2.5392761 12.791388 6.434825 -8.723028 6.76692 6.97379 10.480467 1.0106251 0.21687195 -3.9181995 -1.3020674 16.49424 7.8945107 -7.3820906 -10.572507 0.4244095 0.31748286 -6.6835933 2.6623666 7.069631 3.497652 -0.043760493 1.7870228 4.4492855 5.3595133 3.3461056 13.876249 0.588889 -0.85529584 -0.18254662 0.74326026 4.658332 5.140108 0.3935939 0.9322996 -7.635558 -1.8201367 5.0527573 7.208759 3.3852084 -2.2283778 0.3838883 0.5052196 1.1853275 5.729506 -2.507098 -1.6371893 2.355173 -5.688213 -1.764224 2.5564814 -5.2435637 -0.7714304 12.418811 -2.2453437 -4.0686874 4.5567102 -5.1549215 7.4437947 -16.416727 0.02931691 -5.701409 3.7651772 -4.9867992 3.7129705 3.622093 4.974259 -5.0713196 -7.022513 2.5260494 0.63624847 13.074038 -0.7682639 -7.2214923 -1.9120772 1.1489086 0.12539726 3.7263894 -4.083193 7.149282 0.13133001 -0.17632146 -1.9312133 -1.8835827 5.8454943 6.437892 1.0526778 -0.6973523 -0.95873773 2.2955651 -2.1187983 5.4496326 -8.8352165 -4.4278793 -1.3546649 3.0566652 -6.0182066 0.81552917 -4.6807 7.8709407 -0.89124554 0.91992915 -3.4367528 7.156309 -5.6911054 -1.9038175 -0.9240599 2.9392052 -0.79988766 7.935846 13.079725 -3.9428082 -8.919326 5.823426 -0.31851462 -1.7449828 -1.4481281 -3.7400446 -0.6094127 9.922454 0.72396564 2.490661 -4.657119 6.5243564 1.5821041 9.389375 -0.021153852 9.950256 -4.650968 4.4521656 -9.702107 -0.6928669 0.401722 4.596802 6.8085194	1,2-dihexanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a phosphatidylglycerol 12:0 in which the acyl groups at C-1 and C-2 are both hexanoyl. It is a phosphatidylglycerol 12:0 and a hexanoate ester.
24850658	-1.3687062 2.680618 -1.161564 -3.798736 1.534668 -6.5337186 -5.674732 4.002197 -4.8032312 4.6539907 4.251507 -7.3019333 2.4523315 8.291704 4.1606092 -0.70296144 4.476347 0.8371419 -6.6018314 3.6102164 -4.6908684 -5.9251704 -4.561637 -8.54686 0.6011697 -0.4892644 -1.1741221 9.779597 -1.4863744 -1.9790257 0.4051432 -4.062264 3.2919922 0.73693544 -0.18044412 3.1372342 0.4360104 4.570121 -1.2835629 0.05511877 -3.8819985 0.5777919 5.015363 -2.1778471 0.13366112 -5.295762 7.2003613 -4.8495474 -1.4115585 4.696591 6.658562 -0.76494575 5.9683976 4.2884593 -0.06719974 0.99104893 -5.3566356 -3.091637 -1.9981214 1.1226684 -1.8394963 -3.5568085 -4.0955567 4.609185 0.49093693 1.8679976 0.20970109 -1.3863916 1.3519648 2.6791308 1.143051 1.432627 0.3222333 1.2972509 -1.2810568 -2.5422063 -7.2571597 8.113308 6.253397 4.240052 -0.23329325 -3.0703633 2.4378114 0.38828316 1.1000686 -2.0959582 2.481435 -2.681463 9.26919 -2.6277804 -1.2233932 -2.3676171 -0.62782764 0.39264673 -1.7456259 -0.15233484 0.2957598 -1.0195405 -6.0186462 -0.46928638 1.394958 -6.1005735 -8.577917 -5.6217027 4.5526586 2.1384454 -1.1741903 -4.5113444 4.1284947 2.8981285 -2.7212913 -3.2575142 -5.289048 0.39422527 5.3267627 -4.5636673 3.2013252 -1.0555258 3.83199 5.8003774 2.0730076 0.31229997 -4.036876 -1.2028055 7.3195224 -8.891811 3.3647022 8.147679 -0.54222435 0.75929224 3.9746592 0.6632139 -8.297275 1.9970106 7.454024 4.5707107 -1.5232826 -3.4571774 5.2537045 2.9084802 -2.8467453 0.03499294 0.26081178 6.1266174 8.468521 -8.850799 0.9443263 0.091395624 -9.473427 2.5278454 5.5098743 -3.701101 -10.94148 2.0649424 -0.6598782 0.87601006 4.541254 2.0272622 1.8929344 -6.3525305 -3.8328698 0.87667596 -0.5739347 -6.2275434 4.245644 -2.4515371 9.30578 3.7520933 -1.4944631 -2.799677 -1.8034663 1.1410102 6.370265 -0.74833333 1.4519292 -2.500426 5.9154434 0.5686038 -4.8550143 1.2901204 7.840871 -0.02136466 -6.9275603 -3.4642096 7.0821605 0.32897782 -8.180324 1.0279524 0.26929784 2.524372 8.202353 -1.1515673 -0.113867775 -0.8146484 -6.1643534 -1.4474931 5.4187655 0.8619573 0.5288829 -0.37107098 -1.6745076 -9.1216135 2.5830116 2.6372492 -0.012136281 -2.1619697 0.6446041 -2.1076763 5.2443466 3.7740788 -0.5483376 5.002999 2.323203 -3.7083402 4.503495 1.7123287 -3.4312332 -0.6315278 0.4056998 -3.1309512 3.7163792 -4.1492968 -7.540452 -1.2523389 -9.415872 1.2709401 4.6254067 -1.0466206 -1.8445342 -2.1290245 2.6817272 6.0959125 4.3586264 -3.7072062 -0.41994464 1.3866061 -1.7267941 1.57088 -1.0876209 -2.265873 1.6125227 -5.315876 -3.9917374 -0.6215477 0.31809932 -4.0409045 2.0027533 0.22594617 -5.773257 1.0869306 3.019442 8.377152 1.9809835 0.729918 -4.081806 -0.06745659 5.6821275 -5.7940607 -0.97393006 -7.4292808 -1.0747365 -5.879331 -3.8802812 0.4927136 -8.972259 -0.50136346 -1.853456 0.61843073 1.1834193 4.5069056 -2.1432295 -1.7359719 0.8968829 8.520546 9.529365 -6.9888024 1.7161157 6.0619187 -1.7823901 -1.3552141 -11.830892 -6.0882134 -6.807391 7.696862 3.5442607 -4.996066 2.7961102 -2.2058363 7.429018 0.03929412 4.101659 1.5029131 6.551752 -0.9343856 2.0313082 -5.81054 3.437573 -1.601646 1.2926412 6.350542	Termilignan B is an olefinic compound that is 2,3-dimethylbuta-1,3-diene substituted by a 4-hydroxyphenyl and a 1,3-benzodioxol-5-yl group. It has been isolated from Terminalia sericea. It has a role as an antibacterial agent and a plant metabolite. It is a member of benzodioxoles, a member of phenols and an olefinic compound.
44140605	-0.9744675 14.211415 -8.110899 -7.098276 0.47181404 -10.7311535 -18.93387 8.90427 -15.782562 13.019671 21.22787 -22.485945 3.1418023 22.604856 9.801514 -15.184178 7.4944663 1.2861967 -26.260763 10.555372 -11.808578 -5.8854437 -2.8599632 -14.028574 -3.4274132 0.3216768 -3.8410225 14.758446 -3.3437214 -20.910576 -0.8392154 -2.2987785 0.7758211 13.953716 7.901399 10.506632 2.901539 10.675641 5.1274643 -1.3318372 -2.01022 4.4611278 -2.118464 -13.434895 -4.551577 1.8589587 17.140305 -10.183042 0.6574307 6.766617 19.558445 -3.257225 8.01374 13.144616 -3.7527924 -2.6660984 -4.4795003 -15.069596 -14.3199415 -2.8891075 -0.42408806 -5.0747366 0.3223628 11.502873 -4.0856204 6.6261888 0.9318329 2.1994705 -3.328898 5.6416645 1.7445275 -4.0699296 -12.059324 1.7251918 -6.7922854 -3.298134 -8.340715 17.622183 18.873802 12.843011 3.4487271 -8.13807 2.5819368 7.7193394 -1.5715638 -1.6826758 5.1902742 -1.052927 19.7566 -8.556052 -2.6404343 -10.65551 1.0562545 -1.9449149 -0.2848822 8.130185 1.4322761 -1.8493109 -2.9524324 3.7661626 -6.673335 -15.238208 -13.029246 -1.7921731 1.5399932 6.0588446 6.5976934 -5.969773 -0.84410346 8.867318 -11.58705 -3.2588525 -17.781425 -12.486137 15.424893 -6.1401052 4.5720053 10.908144 4.6268244 18.763199 11.30271 -4.872238 -10.615392 -3.7252517 18.821938 -18.805819 20.26738 16.188557 -0.3577855 11.489759 18.051193 -1.3972116 -24.819197 10.757147 22.674364 8.434019 -0.03809616 -9.75957 9.866903 14.686423 -8.673294 -0.5359932 -3.4757228 9.890212 21.59338 -13.515997 -4.3913903 7.8409595 -13.683022 0.09430809 16.66425 -12.081217 -33.68019 7.7347894 -7.810857 -9.471854 8.672253 3.5018764 8.1460085 -19.173346 -4.678788 -0.61436754 -16.614843 -7.8201303 19.061756 -8.234531 25.21889 17.834686 -10.154363 -1.82151 5.0691814 3.0139947 17.539787 3.6713803 5.854561 -7.2759705 17.323336 4.178399 -14.5497 1.7605882 14.186293 -0.3310239 -15.721015 -4.411472 9.409783 -1.7406712 -18.97322 15.911823 -2.8022504 -1.6327548 18.444334 0.16530819 -2.9795167 -1.6815516 -5.108066 -6.5894966 6.7225113 -2.1890903 -1.3610272 1.4301629 8.060021 -18.811235 -2.2011805 7.102089 -0.11454472 3.316656 5.224425 -7.700086 14.34367 7.011178 -7.638449 22.081852 16.059784 9.15504 16.215815 6.7910314 -1.6538476 9.739865 -6.0493717 -6.728157 1.8011311 -25.31653 -16.83704 -6.4133835 -20.686298 4.134187 18.007463 -10.66918 6.7447314 -11.13621 7.488899 21.009876 3.6858242 -9.520364 -1.3613477 2.822215 -5.3792553 0.51233786 2.2336278 -3.0095081 2.7190104 -13.982839 -9.962459 0.11442843 -3.8300796 -5.922149 13.52342 1.9991472 -14.339521 6.2618914 9.259361 9.109073 16.413572 1.5232943 -8.725184 -3.1523292 10.117653 -5.4453487 -0.9561511 -21.279192 3.2372444 -8.156439 -17.426088 10.509819 -11.482165 6.0089417 -4.290189 0.11825454 7.1756015 15.2009735 6.2015095 -7.4060283 8.173958 17.846313 25.00641 -8.236955 7.3189597 12.102491 4.737229 -6.7292633 -18.532558 -11.311692 -7.4661975 18.251486 9.002245 0.66637284 12.566291 -4.982786 7.831135 1.9566553 5.4914994 4.285251 17.336409 -10.729294 7.5884924 -13.981787 4.0766935 9.29701 3.7842083 6.707943	Ir(Cn)2(acac) is an iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one units. It has a role as a fluorochrome. It is an iridium coordination entity and an organoiridium compound.
3956225	-1.8745352 4.1962233 -0.9540645 -5.17211 3.2401779 -6.6366086 -4.852545 4.982855 -4.7167206 2.3098366 3.465425 -3.7198377 2.1189613 -0.8216827 1.9118339 -3.0453365 1.7191496 0.7653166 -7.3892956 4.1196117 -5.473261 -4.4053473 -0.7339666 -6.973531 1.7461665 1.5958352 1.286857 4.3874 -3.2106805 -6.602516 -1.1753415 -3.1468225 2.4212132 3.9901552 -0.52433884 4.795895 1.3743157 4.703646 0.8342639 4.3411956 -3.5663967 1.341182 1.5316366 -2.4413426 -4.315954 -1.2831521 4.9595094 -1.6428962 -2.6793852 4.219138 5.4254127 1.5499508 3.0022821 2.7038116 -0.48634532 -1.9088985 0.115629286 -2.1298335 -3.3465567 -1.6384856 -0.2807912 0.8001269 2.9174867 0.72108936 -2.479008 2.7198248 0.69861424 0.7740266 -1.2867291 2.4664667 0.7838174 3.81535 -3.9275293 1.8359917 -3.1369793 -0.44692203 -3.6012583 2.5712237 3.4878695 6.347497 -1.6835437 -4.1476245 -1.3115273 1.9793289 0.6917118 -1.8711443 0.0498101 -0.22403383 6.096022 -1.4739488 -1.5332314 -3.658476 -1.8196342 4.6288934 1.0082058 0.9265162 0.77053297 -1.4449223 -5.6578836 1.2718798 -1.8394961 -0.53313524 -3.5141542 -1.7383357 1.5734085 -1.2223691 -0.67011285 -5.336244 1.0473015 3.3941102 -5.097558 -3.243689 -4.287883 -0.4745067 5.0264893 -3.4739728 3.0225227 2.150071 -0.6179611 5.734644 1.5577961 -2.1567822 -3.8757334 -1.3849366 6.943381 -5.6261387 5.1810927 6.9176626 0.15600765 2.6382732 6.2306767 0.91539437 -4.838674 3.2407694 5.3225784 1.1839095 -4.0450406 -4.2876215 4.468288 3.702213 -0.36019617 -1.6342288 0.93320227 4.6252623 8.361965 -6.626428 -2.0082538 3.635541 -6.731845 1.2243139 8.593859 -3.981482 -6.647374 1.949369 -2.6684656 -0.26881358 4.803117 0.60187805 2.7013705 -6.619057 -3.9207237 -1.9319311 -5.2378826 -3.3656118 4.8520465 -4.359445 8.481468 3.7110896 -4.4394913 -2.8717656 -1.5603768 -1.3637509 4.8061314 -0.296892 3.7106338 -4.111112 5.7097015 2.1736543 -8.201202 -3.4931164 8.406761 -0.8611504 -4.6551356 1.4424714 5.084997 3.0915308 -5.395575 1.6553316 -2.313243 1.9138162 8.361596 -0.7070485 -0.360517 -2.7471852 -5.1909456 -1.7499914 3.125574 2.5580235 -0.1755505 -2.5267942 -1.2933006 -8.747796 2.502271 3.2689664 -1.3716269 0.4292777 1.9180075 0.5184481 4.6044965 3.9309585 -0.48371422 5.339786 1.0793194 0.71907043 4.6117215 2.6111913 -5.696245 0.7678206 -0.4205486 -1.0477881 2.8424187 -2.5433033 -6.773985 -1.615182 -6.626918 1.7066394 3.6869428 0.10599422 -1.3684282 -1.3932788 -0.14029242 6.7393317 -2.490681 -3.9319386 -1.566633 1.9238843 0.088455185 1.0630305 1.5911093 -0.56188095 2.110161 -2.177293 -2.5227041 -0.19421843 0.0077443756 -2.7987564 2.85008 -0.8479558 -4.5992794 3.3089764 4.684797 5.2188716 3.226225 -1.1202317 -4.996196 -0.28724974 5.5578246 -3.2554379 1.3382597 -5.9266696 -0.67513704 -4.5800595 -3.3080115 2.9565532 -2.9965394 -1.1305197 -0.65659696 2.921075 3.0317585 1.392057 0.16824241 0.25139526 3.2604494 6.676844 8.493844 -3.785837 0.3367405 3.3793085 0.22746286 0.49861118 -6.3819184 -5.1501174 -1.6219925 4.7190394 4.47721 -2.1408205 3.6931963 -0.06233263 4.51082 -2.7477844 6.0146556 -1.5503016 5.9129987 -1.1163129 0.9924951 -5.8802433 2.0039763 0.6579031 2.0619297 3.986287	Glycylglycine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycylglycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
99290	-0.45465052 2.3767288 -2.1604686 -3.4009867 -0.36135733 -4.9601274 0.5025172 3.3321414 -2.0967927 0.36111042 1.5334353 -6.822122 -0.20589158 -1.3347068 -2.4545681 -2.051482 -1.8786193 -0.37039465 -6.269189 3.0552154 -4.0541115 -4.371845 -2.0299237 -4.5732284 -1.3780427 2.3932343 0.3223806 0.7685478 -2.5893078 -4.1465416 0.04868795 -1.1229244 2.1587389 3.9367604 2.531114 3.1744652 -2.056284 3.5192077 0.6025612 4.943034 -1.9777348 -0.18969627 -1.2722411 -0.8430658 -5.5074635 1.3753852 -1.4246576 1.7537057 -2.4305422 3.0463932 2.3938348 1.2204704 -0.5855114 2.0885968 2.483088 -0.05642023 0.70613885 0.012042344 0.2967351 -2.1422043 -1.4878547 -4.2279572 4.1850667 5.6385617 -3.1733685 3.417655 2.2074354 1.8467629 -0.5855509 1.5028074 1.7107463 2.6231058 -3.639567 0.24996984 -2.56095 -0.47487056 -1.4673265 1.5262895 0.01909098 3.7793765 -4.6932406 -2.1731243 -0.14989214 3.106827 2.4647875 -2.8572605 -0.048063457 2.9431386 3.3611774 0.052555546 -0.7016345 0.31974533 -0.30996254 2.2434464 -0.5922538 1.347066 0.34350103 -1.4558234 -1.9733175 1.2733669 2.7049809 1.9884901 -2.182059 -2.4269145 -1.7020932 -0.88662577 -1.0260037 1.2416646 -0.9243436 1.1176445 -1.4985878 -1.2865219 -3.6075826 -0.00509106 0.19865248 -1.3959447 2.1668804 2.5121503 2.664607 4.1034536 0.95607793 1.0099356 -4.7126107 -0.7641761 0.116683856 -2.2687964 4.483806 5.3192296 -1.7392608 -1.1116751 5.443045 0.5611167 -2.3850076 2.1612282 4.354187 -0.5958141 -1.0265024 0.9101114 7.9272256 -1.5589833 -1.0333495 0.61642075 1.0971817 3.2562346 6.4255958 -6.0777774 -3.162178 3.8584607 -2.5072482 1.5087473 1.8139558 -1.1003339 -3.9162488 1.6269665 -0.08557066 2.358556 5.322633 3.3964338 3.048699 -0.39330694 -3.788372 0.46448746 -1.1309184 -3.157502 0.5882834 -3.910051 6.710448 2.733122 -1.4547392 0.2639265 -0.53590846 2.7537167 1.477752 -0.07198204 -0.5999402 -1.1298794 8.543974 3.410153 -5.2166204 -6.80748 3.0261965 -2.286419 -4.889281 0.10285884 4.577444 3.6203554 -1.7361239 -1.2365425 3.419924 2.4738126 4.0403795 4.5121026 1.6327662 -3.431724 -1.7401673 1.6468825 0.7996261 2.0084023 1.2573746 -2.029409 -4.7430043 -0.7444042 0.9727945 1.2441292 0.6380474 -1.6401359 2.4641888 0.09747683 3.0194986 1.9529958 0.9044382 0.99521315 -0.24016112 -0.7122561 2.0537984 0.66082925 -3.4971566 -0.16414663 4.4085426 -0.51037383 -2.0820847 2.2129383 -3.1031797 2.9352326 -7.7983356 0.32705736 -4.2053022 1.1187267 -4.1610126 3.7012246 0.14937454 3.7144027 -3.6871283 -2.3276837 1.0070317 0.8022268 3.088057 -0.42061487 -0.8715175 -1.3807535 0.21461108 -0.29583526 -0.048581168 0.32866865 0.48210406 -2.5378814 -1.1582439 -1.7440865 -2.6300173 0.7935208 3.8965578 1.5960807 -1.6253955 2.5567937 -1.6744132 0.8075609 3.9743586 -4.3100953 0.6343649 0.7053963 -0.55032563 -3.7812905 -0.006667599 -0.4856086 2.2154553 0.46161887 4.0540524 0.39363825 3.2489536 -2.2931695 -2.560984 -0.0037729517 2.0938542 2.3980749 3.6399312 0.69797254 -1.2075418 -0.8373672 -0.5254375 -2.0944746 -4.1187034 -1.5158962 0.65538585 0.38426274 4.331899 -1.8547194 0.8760538 0.76577383 2.770424 -0.09179562 6.0047626 -2.033644 3.0599492 -2.1766515 -1.3898137 -4.752976 1.2755053 0.3714676 3.0337296 2.5037198	Meso-2,6-diaminopimelic acid is the meso-isomer of 2,6-diaminopimelic acid. It is a key constituent of bacterial peptidoglycan and is often found in human urine due to the breakdown of the gut microbes. It has a role as a human metabolite. It is a conjugate acid of a meso-2,6-diaminopimelate(2-). It is a tautomer of a meso-2,6-diaminopimelic acid dizwitterion.
91858268	-3.72582 5.6576953 0.2486738 -0.7338577 -0.96544677 -15.601389 1.3971682 0.43573397 8.953104 3.8177555 0.12950823 -4.7767186 -5.709839 4.6821356 4.2682986 -1.4836078 5.0395393 -6.519855 -17.945301 8.823207 -4.256964 -13.857204 -7.497117 -5.1497955 -5.2615795 0.88887924 3.4288387 5.597065 0.18724127 -5.1335106 2.2270834 -2.306494 3.803856 8.113244 10.95149 2.726303 -3.2877405 7.0022864 1.8777047 1.2175957 -7.8972235 4.4411316 -0.49709332 -0.70497215 -2.3716185 -0.73073953 0.81953704 4.05016 -2.0306716 15.869062 6.8926215 -1.7641938 8.279192 3.0790005 11.031875 1.1214185 -4.370697 6.918192 -1.8083715 -2.0502217 4.1017756 -7.1475916 0.5502865 4.683913 -6.2705975 1.2474374 5.210768 4.9141006 -1.2451935 -3.8358252 2.4944458 2.7844503 -8.889648 1.685921 -0.5963049 -6.25974 -13.535596 8.823208 2.4992104 3.5690706 -6.8451076 -6.435883 -3.7803445 2.1233 4.923924 -3.203124 4.611444 1.9328426 7.6149526 -2.604082 -0.7539747 -0.13166966 -0.5594983 4.335455 -1.9430996 -2.7272313 7.223192 1.4490477 -2.0615811 -2.82128 7.4445105 -2.5687296 -12.144608 -1.2833722 7.7650824 1.8446714 -2.5060685 1.592058 0.7948674 2.4809375 -5.92584 3.8751934 1.3054116 -1.6912822 11.124422 -7.345499 -2.3587997 4.107305 7.484464 8.013887 6.8870387 1.8294884 -8.77031 -4.668375 6.003617 -12.990929 13.315073 7.1671214 -9.765971 6.7040844 1.256367 5.455896 -11.59953 12.056809 17.235151 4.1739025 3.2028646 -3.135226 14.594371 11.834259 -5.7715454 -0.8197193 1.2650197 4.2339144 17.369955 -8.537325 -6.212604 11.487237 -9.660453 1.227048 6.885865 1.2631758 -10.002983 4.0390415 0.8074361 3.0278907 16.016394 6.604949 13.478562 -4.237014 -14.34501 0.7414207 -6.2760158 -0.7061671 5.014007 -3.2418602 22.138578 6.3806114 -10.11 -1.6677604 5.6517158 8.697675 8.351211 -1.3164645 -2.4890478 0.21916825 11.408233 11.228733 -2.534361 -0.44686723 -6.26305 -0.436156 -10.0428705 -0.32752758 1.1390038 -2.6554494 0.43544814 -4.4747434 3.5352147 -0.33415845 5.3028555 4.156136 3.4364746 5.18927 -0.9891893 4.6332603 3.678463 0.3338224 1.8842543 1.3387367 -1.5997746 -3.694094 3.6056964 11.181815 2.2554204 -0.41732702 0.5358846 -0.6095015 1.7979504 6.1023607 1.6036127 -0.5590568 -4.345466 -3.6432166 -1.8073769 5.602572 -3.0192273 -0.6022335 5.004215 -4.7529984 -1.4953109 -0.42720234 -3.6505842 8.6391 -4.443706 -6.9670687 -6.1932583 3.6186018 2.4476175 2.9249914 1.6961433 3.747469 1.6334909 0.82789385 -2.1756487 0.5209761 6.30547 -0.52510905 -10.080789 -5.141693 -2.6080215 -1.8941422 -2.61739 -1.0690638 6.3305907 -0.4255218 1.6575015 -4.23198 -2.8895347 -2.354919 4.471434 3.8294878 -5.323821 5.607173 3.0960965 5.1617584 2.0932963 -11.386019 -3.0497005 2.628187 -4.53506 -6.4729195 0.50132036 -1.6085383 -0.9817752 -2.7138762 6.1365457 4.4671874 7.3079185 -1.3017578 2.057228 0.2019873 1.1605184 4.6355524 10.868429 9.225507 -1.1616988 -3.3911805 5.12784 5.1727033 -3.2418463 -1.3432958 2.7619948 2.3760676 8.966126 -8.372153 -3.845222 -2.2708616 9.789555 3.2895453 4.9645276 -6.6694655 13.9203415 -1.8135464 2.3163323 -13.851611 0.25144738 -4.15925 7.3918824 4.3424125	Delta(4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, a member of acetamides, an alpha,beta-unsaturated monocarboxylic acid, an enol, a glucosamine oligosaccharide and a glycosylglucose derivative. It derives from a 4,5-dehydro-D-glucuronic acid and a N-acetyl-alpha-D-glucosamine.
71464604	-1.7774945 5.998621 -0.532863 -11.424203 -1.8669817 -13.632283 -1.3802071 3.6566215 -6.4880896 0.33851254 6.78981 -11.105633 1.6730897 0.037340447 -0.15304562 -4.918517 -0.5226052 -1.6757454 -11.605585 6.8275046 -11.106951 -7.972104 -2.0989532 -9.825239 -3.7899709 0.5514109 5.3144298 6.8287196 -5.2016134 -8.572962 0.56498486 -5.2337775 0.8580911 8.593937 3.4377818 7.3307195 -0.24414587 4.43338 -0.14522997 11.245235 -3.853776 1.684181 -1.5246735 -3.2617471 -11.27613 -2.3585827 4.277981 1.9137946 -3.2067883 9.376018 9.521052 5.1403003 0.0023772568 6.30236 4.974067 0.23598418 4.343389 0.58433354 -1.4141916 -3.1632729 -1.7294 -5.7858496 7.9165115 5.494345 -8.613049 5.8885484 7.222334 4.3616886 -0.73709655 2.019538 0.9241398 8.802503 -9.328507 -0.2739127 -5.503184 -1.9069108 -7.6837215 0.9964904 3.194074 11.017565 -8.336853 -6.031988 -3.789718 6.978887 6.1092525 -6.180286 -0.3456793 4.888415 9.199835 -0.2997133 -2.249556 -3.6480045 -2.9278266 6.54202 -0.9494653 3.959689 1.3271283 0.36429772 -9.824507 2.0716336 2.7229953 -0.546136 -6.4606566 -6.4805746 2.5906699 -4.8632636 -5.6729064 -1.2311115 -1.7795205 6.3389025 -8.03205 -8.876757 -8.860005 1.4659653 3.5129962 -3.9032934 5.405373 7.0607195 2.490671 8.064262 2.6576536 -1.490999 -6.857823 -1.493788 7.8507724 -9.479843 12.805477 14.739209 -1.2570013 1.6647522 13.404611 2.2676888 -10.531868 7.005285 8.5708685 -1.2796384 -5.326998 -2.7156024 15.114103 -0.07375111 -2.7440953 -4.2178645 0.86437994 7.6813374 13.894514 -14.959556 -2.2982674 4.6000657 -8.479838 -0.26478142 5.3718123 -4.2634854 -10.441049 4.742634 -1.3666317 -0.41054568 8.209967 4.1025 7.0007505 -7.0170283 -9.792135 -0.10968031 -3.7093077 -8.935459 3.3748193 -8.984111 17.128601 5.047626 -5.571059 -1.752973 -3.9811108 7.2515244 5.3988237 2.4550502 -0.65617955 -5.7649693 15.084246 10.708934 -14.309413 -13.990139 10.27168 -3.4202352 -8.276193 4.649636 8.254583 3.95125 -6.440638 3.3682718 3.9712598 7.6782937 12.186703 6.5821586 4.0733256 -7.581383 -3.7864122 -0.5549631 6.3718314 3.604305 1.8496013 -3.3512874 -5.498941 -7.2171392 2.6513238 6.788427 -1.888702 -2.1595426 7.2300725 3.3245285 8.80001 5.788446 2.9119287 1.9097077 1.0275621 0.30159846 4.666654 5.392129 -9.906173 1.4045796 4.6586366 -0.21270639 0.7542979 -0.18041188 -8.2999115 2.5299978 -12.630776 1.9236279 -0.42550898 3.5210488 -8.227139 4.951606 2.3608446 7.7224655 -8.7320385 -4.9636297 2.859866 3.0897386 3.4345315 0.18266472 -1.3738033 0.5241674 3.5783784 1.3360173 -0.8031316 -1.1616659 3.128453 -6.088998 -1.1184607 -1.2803628 -7.567046 2.2967303 9.043543 6.6330376 -1.1060281 4.557685 -6.251291 0.38145858 9.491957 -3.1708052 3.5313134 -1.6045567 1.1773915 -7.712096 -4.088688 2.52954 -1.5967729 1.6372195 3.8785017 4.875171 6.869068 -3.2938428 -1.0056989 -0.78477776 2.2615345 8.627716 12.2287 -5.036516 0.40055886 3.602025 -3.850608 -1.6155608 -9.232703 -1.4181898 -1.7266856 7.809415 9.368048 -1.2508751 2.5001314 2.1491623 5.8152504 -2.9358404 13.205019 -2.20825 8.530299 -7.6279554 -3.829769 -10.034086 0.299167 -0.702905 5.6479645 4.070233	Ala-Val-Asp-Tyr is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-tyrosine.
12195450	-3.4516456 6.0964108 -3.5024545 -5.178059 -2.345082 -11.165048 -7.2027354 8.714329 -0.37294585 2.2919233 6.226657 -13.887516 0.36974114 12.349424 7.1779747 -4.9288073 8.715378 2.391242 -15.759783 7.664625 -7.3547006 -9.9466715 -0.60350627 -13.546229 2.3859415 1.4945155 -0.39389202 10.849171 -7.308936 -8.6998205 -3.204265 -2.710654 7.784704 9.412474 0.98867786 9.800506 1.4792922 7.706546 2.0999846 3.9653406 -5.0622015 2.9961476 0.39249972 -10.659994 -2.944404 -0.5528754 10.166272 -2.765254 -1.2685044 9.507614 9.631254 0.22479005 4.424355 10.498465 0.28151196 0.3234163 -6.965985 -7.532897 -2.9273455 -2.1795497 -2.616245 -6.629716 -1.1961144 4.409048 -4.3761597 2.2398195 2.612694 4.257683 0.28430176 5.847499 7.1197314 2.0833406 -4.67068 -1.2179081 -4.5663004 -6.177642 -11.146142 12.102549 12.346902 13.135624 -0.05222833 -9.244036 1.2848095 2.811846 2.0657845 -1.5526106 -2.4371166 0.935449 11.300969 -4.5810456 -2.1754975 -4.0726447 -0.22712517 1.719251 2.3176754 -0.03999694 3.2362123 -2.2220612 -8.4562 -0.15339784 -1.7512339 -8.25136 -11.697244 -4.758853 4.0735526 1.1275543 -0.8366084 -5.587625 2.4924219 1.7847586 -3.48423 -2.2135313 -6.80289 -2.1645236 7.6182146 -5.2878685 5.2923546 1.7650594 4.1099124 13.670899 7.0080323 -0.66135657 -8.220384 -4.8682942 10.262099 -8.217989 9.774552 9.832841 -4.6836405 3.2985613 9.0442705 2.8392448 -13.387505 2.478982 16.243444 6.8758926 -3.696589 -4.5691543 12.856847 12.699306 -6.7487903 -2.9262621 -2.6537902 8.354827 15.000065 -14.941903 -5.3228235 3.0511782 -11.503866 3.448519 11.915645 -6.559255 -20.62822 3.2900324 -3.2628877 1.8821939 12.594192 4.468531 4.773125 -10.496736 -8.582841 0.30058682 -3.8270113 -6.3397813 12.074907 -8.40997 15.828738 7.2631273 -6.996356 -2.589663 1.0625316 2.9771867 10.297063 -2.0084574 1.5147572 -1.6634899 12.566166 4.8412075 -6.2547703 0.53326404 10.902462 -5.7138033 -13.557786 -2.6420712 7.5855565 0.5433606 -11.534788 5.9318953 0.9431971 2.8572526 11.653904 1.7851096 0.72873455 -0.10741302 -10.770484 -2.8984137 6.2914143 0.8613546 -1.0911773 -4.2089386 -4.75672 -10.562146 1.4356081 7.3371434 -4.402801 -0.080294885 2.6533473 -4.0940127 8.97541 4.2091107 -2.274241 12.14111 3.2576463 -2.0390015 10.592273 0.04672277 -6.2674375 3.236872 4.7520103 -5.1377916 0.53865397 -5.194502 -13.785703 0.8653183 -13.292217 0.5859594 7.498247 -0.48715648 1.6151977 -6.605807 4.8091197 13.724897 0.3164683 -7.1325088 -4.1280155 0.68524915 2.720066 1.6050165 -0.5783661 -1.6129469 1.577871 -9.503864 -9.666918 1.2197838 1.8645341 -8.743904 8.267026 1.4163034 -7.7053976 1.0957775 9.036654 7.740054 4.0206017 -0.19957417 -6.223203 -1.8244256 9.883378 -7.641969 1.6396846 -14.287144 1.2942555 -10.889489 -7.354188 5.843486 -10.728233 0.059240565 2.1458135 -1.3752643 2.8031209 2.6687238 2.396247 -0.5650836 4.805876 17.954807 14.879999 -1.6421278 1.7255242 4.8378825 -1.8031423 -2.6261117 -13.618595 -7.4833984 -2.9051266 6.6866693 8.522559 -6.651008 4.63876 -0.6828912 11.503889 0.90487784 6.6381435 -0.86048734 10.374952 -5.016061 2.9545171 -7.9036293 4.621722 -2.401733 6.8262606 10.866652	2',7'-bis-(2-carboxyethyl)-5-carboxyfluorescein is a 2',7'-bis-(2-carboxyethyl)carboxyfluorescein compound having a carboxy substituent in the 5-position. It has a role as a fluorochrome. It derives from a fluorescein.
56927984	-7.197715 11.927932 2.0172899 0.094247475 0.41307595 -45.371746 3.3506248 0.9696525 21.550941 9.714721 4.5503635 -10.189914 -18.12403 10.45 14.104644 -9.605242 7.011309 -15.508733 -44.308174 25.128923 -17.57859 -27.61825 -18.223734 -12.606381 -14.2458935 0.13299939 4.193204 14.222201 -5.592133 -7.5998178 -0.3380416 -2.2877488 4.632691 22.385809 26.561832 6.184813 -10.687657 21.22491 2.8359325 -0.67593443 -17.741692 11.133215 0.8224094 5.515275 -9.5013895 -2.3488073 2.6172347 7.53477 -6.5730886 40.334545 13.609858 -1.1922702 22.911436 9.6002245 24.482883 6.494814 -13.304697 19.344845 -9.16486 -7.4532595 12.006688 -13.481248 0.8345871 11.095493 -19.97951 3.5676374 10.791355 7.9115677 3.9650335 -8.785733 4.55616 5.516439 -17.764591 5.334302 -3.5516849 -17.467632 -37.035557 24.523306 6.2832184 13.697989 -14.796052 -16.632586 -9.472788 9.430868 10.81099 -8.292552 4.9896703 8.714667 16.87207 -3.96864 -2.4710867 -0.78531617 -7.588528 12.585815 -4.003297 -8.98339 22.524302 -1.2405968 -1.6751779 -4.5829535 9.592031 -1.237411 -27.89138 1.068196 15.899879 6.167664 -9.461705 -5.5485516 3.3483129 9.779525 -23.535456 10.382368 6.4555464 -4.381592 23.442295 -15.388927 -4.482033 14.863956 15.22827 22.790682 18.84994 7.0395956 -21.28087 -15.89572 18.010412 -32.726162 35.533028 12.206241 -21.72314 15.446401 2.7422967 4.86492 -21.359333 34.348495 35.538113 7.4115753 13.949649 -8.325211 30.20592 24.701868 -17.764803 -3.152325 4.7661285 6.8101006 45.178207 -16.549562 -16.35706 30.571745 -19.473953 1.9851934 17.53295 0.7308778 -7.9504943 0.75201225 2.0985692 11.848982 34.26794 14.293581 35.614643 -6.262975 -34.7145 1.8329738 -19.931797 4.8320813 8.45115 -7.4509883 52.192482 13.02915 -27.240198 -3.4632716 20.459316 21.766394 18.109037 -1.7126787 -6.8226457 2.2792811 30.22753 29.9769 -7.5724387 -5.9434123 -17.13278 12.321428 -21.220646 2.1791787 4.6821213 -0.18868598 2.656262 -11.620979 9.760564 0.040695727 16.63451 12.999941 11.574813 14.972384 1.2674727 6.0919995 12.1265745 2.8200254 1.7156558 1.884143 -5.360804 -11.211222 16.122513 29.578289 9.864693 3.274211 -1.0906959 4.9388256 2.2201097 20.049805 -1.5373727 -5.7685485 -14.800204 -6.270912 -2.679632 15.377809 -5.0422463 -6.402634 4.955128 -9.79443 -9.018316 -0.67068803 -9.290803 18.312159 -7.6256976 -20.4904 -15.4393835 14.33743 8.882658 12.809083 0.27173114 13.685402 3.6912117 3.6965034 -2.8765001 4.194592 21.509972 -1.3505126 -30.627594 -11.960014 -4.08206 -1.9958163 -1.4300373 -2.2109904 9.238761 2.2313175 10.584238 -15.463525 -8.898022 -6.6502495 6.5156736 8.796869 -9.754306 9.823017 4.3764243 13.410522 2.7475917 -27.699934 -7.509993 6.7992077 -9.809168 -12.993343 6.7154393 -1.2729344 0.9816497 -12.779855 10.48964 13.612592 16.895884 -1.0097966 1.8043001 -1.975674 3.1962872 11.14525 31.427069 20.336939 -4.088496 -14.561186 15.829299 7.9839096 -6.1783533 -4.6707563 5.168189 7.1748857 24.313818 -21.544638 -3.9986022 -6.2504573 26.638948 6.6064405 19.728333 -18.638124 34.60825 -6.6266117 4.599023 -29.084007 -7.186625 -9.4721775 21.582045 7.5537186	Beta-L-IdopA2S-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S is an amino tetrasaccharide comprised of an L-iduronic acid residue, sulfated on O-2, a glucuronic acid residue, and two N-acetylated galactosamine residues, one of which is at the reducing end and both of which are sulfated on O-4. It is an intermediate in the chondroitin sulfate degradation pathway. It has a role as a mouse metabolite.
46878476	-0.64424706 7.620636 2.1888566 -6.404936 -5.0758176 -14.568701 -6.870364 1.7648971 -3.5850277 2.5878847 12.730901 -10.146941 2.2181325 5.852546 2.3899798 -1.5838209 -0.30967826 -0.052916277 -13.948273 6.952628 -8.058199 -8.207011 -0.39367738 -9.760065 -4.1005316 1.8461468 3.86802 10.157978 -3.4617176 -7.904701 -0.21983922 -6.9486012 0.37032306 5.240774 5.9497313 5.3450146 0.72163254 4.8512726 -0.5699348 6.30116 -4.8874273 0.5255447 -1.4902925 -5.1366916 -1.382312 -0.48658314 3.5815878 -1.3470658 -2.726582 5.3745923 10.960458 1.4120679 1.3660018 3.8545775 3.5395112 0.9184629 -0.52420336 0.8011131 -2.5684319 -1.2368252 -2.5806189 -3.4881897 0.3763108 4.9691334 -1.9539893 1.1710452 4.594738 0.117364906 1.0096126 -0.41069543 5.0325794 5.194526 -6.002949 0.61823773 -7.01539 -3.200074 -9.756168 5.3097467 4.328542 9.135939 -3.470747 -7.21844 -1.55586 1.1008605 2.7291708 -5.898653 -2.813567 2.460381 8.120747 -0.26643425 -1.9760072 -5.6577144 0.3843732 2.8704414 0.32359746 3.4147384 3.1590261 -1.2006408 -7.096353 0.3656638 5.198116 -3.8674588 -7.0227637 -5.704773 -0.16614175 -1.4084601 -3.0061343 -2.998849 1.0803411 0.87965584 -2.5402744 -6.163086 -6.6130247 -1.2229023 7.8430805 -1.7224617 0.010675766 3.1222827 3.7885642 4.9875236 5.9764237 -1.3051147 -4.916897 -2.6365955 5.3754687 -8.245362 8.461974 11.278874 -4.282649 1.2084019 4.666324 1.2979987 -10.149428 2.3270063 8.984666 2.589223 -1.4144448 -4.6356063 9.730855 3.3450449 -2.528093 -0.6085613 -1.403595 5.319979 11.784049 -12.096307 -1.0420047 2.9825006 -0.8690954 0.8758511 3.4802198 -1.0979949 -12.63116 1.7261095 2.1753066 3.3545682 6.289407 2.3433 4.9627013 -5.347555 -7.6627364 2.2813346 0.36395693 -5.9469953 6.6476235 -4.451541 11.428698 5.0509996 -4.4770117 0.3836004 -0.19946952 7.443188 3.6696754 -0.21987382 -0.19573806 -0.6363827 9.274096 6.045009 -4.951756 -6.6811104 4.7247086 -2.3235922 -10.853219 -0.012537263 2.4237278 -2.3093739 -6.894814 1.7175201 2.1750581 3.7471583 6.3202496 5.8039985 4.179136 -1.6015188 -2.972995 2.4908557 7.1890984 -0.20069344 -0.012820303 -2.4181762 -1.9784216 -1.0020354 4.1624656 4.3960724 2.159118 -1.7201282 1.0356716 -0.9890321 7.325768 2.058185 0.98011327 0.6363071 1.0216234 0.6048124 3.637775 2.1385777 -4.6218657 0.14542386 3.4125254 -1.5412984 1.6603968 -0.6307614 -6.4451795 2.4890654 -9.452037 -0.22327563 1.404191 1.886281 -4.091698 1.9130102 3.5876358 10.324868 -2.0386596 -2.5538986 1.7084339 -4.0443115 0.8804545 -1.871569 -4.244978 -2.9454677 1.297284 -1.4179113 -0.80380106 -2.2643244 5.5830154 -0.8875909 -1.9952874 0.7532821 -4.03025 3.0106494 4.797882 6.331659 0.730224 4.7303443 -3.311586 -0.9013191 4.201584 -4.9577355 1.0182649 -1.3093793 2.5603685 -6.4769335 -2.9687085 -0.4832905 -3.9166703 3.2341123 2.509005 1.7145808 5.010536 -2.1941285 2.046142 -3.3608162 0.29273713 8.259006 9.130558 2.4442167 3.3427207 0.8053934 0.27157885 -0.70383066 -7.0042834 -1.8753923 -4.845529 4.8916993 8.793255 -1.3715049 2.3920813 -0.684265 5.354176 2.409058 6.2853694 1.3790224 7.828598 -7.7365704 -0.33221987 -7.4922605 -2.5232348 -0.51259714 6.6806664 4.7707553	2-(E)-O-feruloyl-D-galactarate(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-(E)-O-feruloyl-D-galactaric acid. It is a carbohydrate acid derivative anion and a dicarboxylic acid dianion. It is a conjugate base of a 2-(E)-O-feruloyl-D-galactaric acid.
132472299	6.8383145 10.200523 -3.5117717 -4.736989 -3.7340646 -7.4632416 -9.080437 1.7120633 -5.525555 3.5277438 7.6170735 -4.902025 3.632723 9.226066 2.6296465 -1.781911 7.3310766 3.7725255 -5.03422 6.542873 -5.1080275 -3.1961384 -4.5427136 -9.365448 -1.9977409 0.072137415 0.3230251 13.352291 -4.2693677 -5.16303 -2.211249 -0.13899769 2.708052 4.963495 5.189072 3.8367882 2.9218743 3.3079655 -1.0741138 0.87500536 -3.3684013 0.106761515 6.353516 -4.410906 -0.0429222 -2.3361013 7.73697 -7.7965403 -2.2258582 -1.260737 7.922809 -0.7084296 3.5164115 4.264783 -2.877872 2.7275028 -2.9992068 -2.2441342 -3.4516335 0.16627681 -0.11697529 -1.1907196 -4.058283 5.2891545 -2.0463982 3.3702333 -0.8355747 2.0514467 -1.1417274 1.4734355 2.9983213 4.6727633 -3.700738 -4.338743 -0.28907585 -5.4963174 -9.041973 10.036756 11.641566 10.005812 0.09063776 -5.6559124 -0.20167547 5.5694504 -0.28093177 -4.6268783 -1.7340956 -4.603843 13.474007 -4.7985697 -0.77450395 -6.117735 -3.2177947 2.4805686 -3.5523472 4.451295 -1.7892432 -2.051759 -6.5106688 0.7771938 0.63493544 -11.919015 -9.248875 -4.365829 4.158643 3.0337813 -3.8963015 -6.9212227 0.40525776 3.8054976 -3.3568969 -3.7448282 -5.1439962 -3.3468974 9.557782 -4.944957 0.3716504 1.7259837 4.1859446 9.187338 4.9003716 -2.6305833 -2.950254 -1.3078648 11.206277 -11.3838 10.142584 6.1983495 -0.25904062 5.7669835 4.730144 -0.97495997 -12.923537 1.6685358 10.939098 4.627661 1.665949 -3.2418242 4.1813397 9.054233 -4.31528 1.5644978 0.18507704 5.9116735 6.0322804 -8.661104 -5.269503 4.062914 -5.1822114 1.9800496 4.0092573 -5.6175275 -11.968853 0.8846505 -0.028546799 -3.5577977 3.5263083 0.79888964 2.084326 -8.092207 -2.3726664 3.0885153 -6.674597 -4.4126616 1.5703044 -5.244359 9.577604 5.681605 -1.6655774 -3.5350251 -3.454171 2.1812897 5.7499356 0.55636877 0.35667935 -2.923849 2.469287 3.760825 -5.2430286 2.0976465 7.646207 -0.42140698 -9.729528 -4.6707854 4.4242034 -1.6423676 -9.2669 5.499687 -3.45229 1.3685168 10.874397 2.5540667 4.6006665 -2.0439267 -7.192496 -2.1124673 8.761598 -2.299829 0.06527248 0.20788063 3.6557953 -9.627754 4.9597774 4.5423555 2.0735197 3.555359 2.4645896 -3.3121893 5.508 3.569932 -1.4235717 7.7220583 3.8539686 0.5192368 8.854928 0.0539608 -1.3841767 -3.6809301 -1.6732717 -0.99096686 6.981369 -6.4646645 -6.5721483 -2.4176822 -6.960397 -1.6246837 6.566939 -3.2911062 2.361921 -3.2746506 3.8133507 6.5921693 5.818255 -3.3856087 0.595701 -0.083550245 -2.6439283 -0.03629005 -0.49980706 -3.00074 -0.48702204 -10.587334 -8.332586 1.1639683 -3.6003315 -3.977838 4.89374 4.016917 -5.083826 0.9353959 4.781179 8.402107 4.292235 -1.4486704 -3.6190631 -0.68967664 8.617594 -5.7365656 3.2485683 -8.909011 -3.1109967 -3.5626662 -7.7316246 1.3705076 -10.276461 -1.6414925 1.0095031 0.8011183 3.9848955 4.0487046 1.2293526 -1.4742796 2.730023 15.262697 8.423235 -5.6076164 2.4169843 4.131899 -6.360257 -4.809047 -14.396659 -5.711693 -7.2995615 5.5343695 2.1063461 -6.0538573 2.8639393 -1.6017624 6.077592 1.4538836 3.4122677 1.526992 8.47583 -1.9102668 0.6649894 -8.765901 2.2846506 -1.0236337 2.66466 5.8148303	Ketotifen fumarate is an organoammonium salt consisting of equimolar amounts of ketotifen(1+) and fumarate(1-) ions. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is a non-bronchodilator anti-asthmatic drug. It has a role as an anti-asthmatic drug and a H1-receptor antagonist. It contains a fumarate(1-) and a ketotifen(1+).
92136140	-4.329236 5.458943 -5.8959045 -1.9807453 -1.8904511 -11.988188 -8.430304 5.878315 0.11267823 3.0771925 8.680005 -11.425394 -1.5819892 9.97982 5.5922737 -4.8462815 4.0069375 1.6664053 -15.401671 4.193396 -8.101518 -4.7721186 0.24658896 -7.201724 1.7472936 -3.1146863 -1.650528 7.29421 -5.9339876 -7.3731747 -4.3330965 -2.326293 4.9681563 6.7065444 0.9329934 8.189504 -0.0827781 2.3222313 0.89993787 1.4050498 -2.4116268 1.3245819 1.0047786 -5.7428465 -2.304105 0.4690503 11.448898 -5.151251 -3.3841186 3.1224744 10.197475 0.59423566 4.9314327 8.149434 -3.9175823 1.2016323 -8.003334 -7.436976 -6.266514 -3.0252535 1.3965 1.1613482 -3.205783 -2.95407 -6.3196254 4.0871983 3.270741 6.0781894 -3.0361142 6.433876 5.1852045 -0.5805812 -2.8250542 -1.7095871 -4.4444103 -5.8862014 -7.3308363 9.492911 14.573499 13.650457 3.0494046 -8.82431 -1.2038318 3.2115223 -1.854652 -1.6602306 -3.140863 1.7978977 9.933103 -4.1654873 -1.6185259 -7.986728 -3.7831047 1.1140548 -1.0978208 3.8149884 6.07472 -3.4951031 -8.489093 2.6949086 -5.7141013 -5.9276266 -10.478621 0.07611194 5.5842776 -1.3664511 -0.27880472 -5.2012224 2.0320246 1.9562693 -8.538062 -2.2958848 -2.4885833 -4.852366 10.424984 -1.1879168 3.4683588 -0.15654217 2.735321 11.542697 6.1251683 -5.245047 -9.557267 -5.131301 9.644777 -4.7049274 10.365967 6.367608 -0.42008835 3.3706162 6.581792 0.46414918 -9.437057 2.1491969 11.457784 4.346409 1.5818465 -7.5727425 2.8818703 10.173914 -4.267695 -3.5665119 -1.9322484 4.7236805 14.667891 -4.360705 -6.2133775 5.2883234 -4.5469275 -1.7591072 13.17055 -8.400259 -15.371829 -0.6688022 -2.22603 -0.65092444 8.472228 -1.4946826 -1.8123311 -6.634811 0.17457587 -0.60476106 -8.859523 -0.38483948 9.256245 -9.17737 14.380168 3.973858 -6.888467 -5.8334327 1.3308734 -1.2551428 10.8412075 -3.7671034 4.384796 -1.9089327 7.3818927 3.2388358 -2.5966866 2.6808698 7.6747093 -0.097848505 -8.828403 -4.8733525 2.507206 -0.74559695 -8.7689 7.164143 0.8087834 -0.7008767 9.976442 0.36497372 3.3366644 1.7151695 -10.270784 -3.8126428 6.163825 -3.1673157 -3.5258842 -2.7896547 -0.62886983 -15.099116 2.872585 6.653873 0.65217733 4.8900647 3.0275578 -6.014718 10.582836 4.949811 -4.4251685 11.815336 2.0582075 6.3565187 9.320801 0.19940546 -0.9579787 3.555574 -3.292724 -3.3582075 1.4426275 -13.537882 -9.877777 -2.1746213 -8.3890505 -3.525602 9.907454 -5.517367 4.679814 -7.151518 3.4782035 15.112543 2.4958382 -0.023699313 -3.74639 -1.1208024 -1.5552852 -0.44607776 2.3933744 -2.0314722 1.049875 -12.030735 -9.054349 2.5730095 -1.2265844 -4.3612423 9.919907 1.5454255 -6.0130258 1.9247873 5.8969088 8.332584 6.903403 -0.6160107 -8.633305 -0.8388047 4.369276 -6.5140963 4.804318 -9.643951 1.8907199 -6.88941 -5.4396076 7.306923 -9.238207 -2.3620398 -1.1206216 4.158175 1.1648208 6.573771 7.0038023 -2.4353175 2.7399726 17.571836 15.401274 -3.5336301 6.8722854 4.654091 -0.018256515 -3.4770532 -11.148247 -10.248998 -6.901462 8.892738 9.154195 -7.9089813 5.220151 -0.5413364 7.5260324 1.2771626 6.3246145 -0.78901756 10.979152 -5.739878 2.9322371 -6.3421082 2.147216 2.7181973 5.3771825 5.260291	Chrome fast yellow 8GL is an organic sodium salt resulting from the formal condensation of Chrome fast yellow 8GL (acid form) with two equivalents of sodium hydroxide. It has a role as a fluorochrome and a histological dye. It contains a Chrome fast yellow 8GL(2-).
440332	-0.06375962 5.0268383 4.281239 -1.2290525 -2.349604 -10.409701 -1.5886974 -1.4490792 7.007322 3.55167 1.4018742 -2.7125728 -5.447242 4.695399 2.4368052 -2.5151184 6.042498 -3.2247696 -16.048439 6.2064085 -2.255172 -11.690413 -9.136587 -1.4689274 -7.0859737 2.6711423 0.2526505 6.2407064 0.559795 -4.701422 2.572161 -2.828565 2.2258086 5.5556345 11.854026 -1.2051134 -3.1914241 6.4068017 0.47345394 -1.0034103 -7.321356 3.2424707 3.1501875 -0.6921023 -1.7770187 -1.759603 -1.1175658 4.8534536 -1.4950855 10.545071 3.379656 -3.2104974 6.3365526 -0.46019393 5.7557893 4.432821 -4.669267 7.4526653 -2.1109848 -1.7163088 4.1699615 -6.282766 0.9357135 8.617755 -3.0495021 -2.0025148 2.9630952 3.413225 0.37237942 -5.9821067 -2.4060729 2.974559 -5.119 2.0784376 3.3366828 -2.1070302 -5.943095 10.277906 -1.3019129 2.0786364 -3.4432933 -2.627191 -1.176908 2.7589915 1.7081612 -2.3594298 7.5693746 0.0428279 7.5727053 -2.3912125 2.051052 -0.6942658 -1.8325994 0.03202394 -1.312617 -0.17577863 4.3896613 4.0230947 -1.2392578 -2.0619955 6.088403 -2.0664256 -8.501389 0.08832237 7.2881594 4.4194236 1.5353874 1.2742431 0.46565863 3.6213226 -3.4340434 4.5434523 5.0026865 -3.1662724 12.6187315 -6.4819274 -4.1584563 0.7100317 6.5944767 7.472094 3.996494 2.7870712 -9.200753 -0.7880752 4.311213 -13.502883 8.8171625 6.434882 -6.414303 6.954925 -1.010474 4.0531664 -8.545801 10.195939 16.49814 2.3276384 4.8893566 -0.6517856 11.723071 8.157147 -4.0538964 0.5645548 3.4270267 3.1824675 11.184118 -6.1787376 -7.22953 10.186776 -8.821693 -0.0730374 3.7406664 3.2849512 -7.4896016 3.720952 1.0025399 3.87787 11.473564 7.1724977 11.763157 -3.8762746 -9.308536 -0.6095156 -5.239555 -3.7859395 1.348931 -0.6623044 19.993559 4.1965523 -7.270894 -0.11177634 4.799615 6.728436 4.3205757 -3.1698947 -4.715538 0.055141464 7.262428 6.911729 -1.9135607 -0.6011008 -8.157158 -0.078097716 -8.481337 1.3684088 1.8368624 0.43878692 1.8646394 -2.8252072 2.819599 -1.0267439 5.787216 3.5973496 0.33682507 4.0689516 2.650623 4.242106 4.7715383 0.022695124 2.7112694 1.8375024 1.7338533 1.0206199 3.0306702 10.2288065 3.5465887 -1.2751536 1.3567698 -0.32839423 0.81275505 5.9351454 2.3047192 -1.7201163 -5.4296026 -6.9416013 -1.8647617 3.5358577 -1.0081394 1.8424014 4.221389 -1.721432 0.29679328 -4.7625113 -0.9370618 6.9920273 -3.176632 -6.384898 -6.079171 2.0152166 3.5424452 3.8799083 0.41601384 0.17403434 3.6394155 3.5777493 -1.8266865 -2.1277425 6.1018577 2.8460672 -10.018478 -5.3263397 -1.9703578 -2.1329355 -5.7678914 0.21458678 4.816052 -0.48666358 -0.25877815 -3.1978092 -3.919774 -2.8449728 3.3567517 1.558618 -4.3110557 4.7343135 5.0780697 5.284037 0.16544566 -7.36917 -4.939436 2.1275156 -7.4202027 -3.2119648 2.8560896 1.5412122 1.7823985 -5.056695 3.7130034 0.42957407 5.2387037 -1.3924483 0.936954 -0.058351442 -1.9206488 1.8587825 12.039064 9.887618 0.17565294 -0.7789327 0.6803786 4.3496475 -2.088606 -2.7927136 -0.27657247 2.3216028 5.5855722 -6.945452 -8.741953 -2.0637624 9.4137945 4.8175907 4.527489 -5.1240435 15.568362 -0.030071331 0.7385266 -11.972833 0.9301069 -2.9443944 6.455383 4.4238696	Bis-beta-D-fructofuranose 1,2':2,3'-dianhydride is a sugar dianhydride obtained by the condensation of two units of beta-D-fructofuranose. It has a role as a metabolite. It derives from a beta-D-fructofuranose.
76308652	4.00396 7.376688 -3.129374 -1.8471465 -4.7060843 -4.925557 -8.771934 0.17850634 3.0033293 3.96279 5.926344 -4.932658 -1.7437496 13.085941 0.19761376 -1.1996652 10.983342 2.222905 -8.51603 4.5997477 -1.1959053 -6.511975 -10.275202 -0.62274873 -6.7410064 -2.3248527 -0.6816209 11.572709 -0.10794917 -2.9090517 3.3491528 -3.6453438 0.83172756 4.950065 9.117467 -0.40969867 1.6879487 4.290305 -3.5604503 -3.7073488 -3.579252 1.953716 8.999018 -1.7776225 -1.2815641 -5.3088393 1.7376773 -3.360885 -0.981405 -0.18055719 7.6009016 -4.5379863 4.1396165 1.8388281 -1.9024291 4.8191943 -3.3816042 1.8946779 -2.2440987 -1.4461336 6.250173 -4.82053 -5.5332637 10.809682 -1.1454394 -1.7358057 3.84264 4.0437307 1.6421041 -0.430958 -2.4830575 -1.0576612 -0.92838436 -1.0069667 4.624978 -2.155851 -2.089187 13.5783205 6.380979 5.5688667 -2.6169732 -2.884595 3.2580156 8.358348 1.1775391 -6.4213743 3.702523 -4.9604473 13.725509 -7.357905 0.64353657 -0.49950463 -2.1545842 -1.5201167 -7.615279 3.795836 -0.6558364 1.8299406 -4.059058 -0.87846345 2.216008 -8.340113 -9.103542 -1.4992479 5.8716736 5.6249623 -0.76167256 -5.2543516 -2.5334496 4.8411465 -3.2081811 2.5340772 1.6070775 -2.4797847 9.923514 -4.269897 -4.956411 -1.6916497 7.8455334 6.6786346 1.7671788 0.8835651 -4.212974 0.29400873 7.3283563 -11.744756 9.476626 4.4535484 -1.4756367 7.545101 1.117628 0.696937 -9.339217 3.2206702 14.082579 3.6015785 5.614029 2.9087808 6.242469 7.8819695 0.024275064 -0.8085495 1.9337391 4.0608964 2.968083 -4.1327662 -5.4643188 6.8396816 -5.3613534 -3.1496997 -0.6900816 -1.3017616 -8.983505 2.5622957 2.0752068 -1.8683487 4.435109 4.184241 4.38338 -3.8690205 -6.1548705 1.8860868 -5.653736 -3.578709 -3.7360137 -1.8728538 12.111999 3.1207457 -5.8561177 -4.3727236 -0.6831738 4.1013107 4.826248 -1.812685 -3.3945134 -0.86566734 0.112085566 5.067939 -0.45612702 6.3093863 -2.9843338 3.0491574 -8.465797 -3.1011891 3.4124718 -1.288566 -3.823075 3.3989224 2.6275094 1.3480269 6.733001 2.6986756 1.6874762 -1.766124 0.50314933 1.8239952 7.010954 -2.4422467 2.2473383 5.0361094 3.7134962 -1.7306273 1.1825113 7.507238 5.096073 3.3658164 4.0758176 -5.291199 3.3583698 4.1439643 3.2215872 -0.9352827 -0.8241847 -6.618355 1.5683793 1.3447251 2.6592374 -4.2835903 -2.550668 1.5192127 5.018038 -6.462166 -2.5732362 -1.4518102 -1.8566625 -5.981669 -0.57068145 -3.4970956 1.3212504 1.3267635 0.9540346 -1.2293321 7.7892547 -1.4943732 3.0003135 1.9308271 0.1870768 1.3414688 -3.1299558 -6.649804 -3.8586328 -7.8216906 -9.714242 1.3269148 -1.9227422 -3.2074158 1.3695115 3.8819726 -5.422293 -4.9263563 6.524303 5.00668 0.76575124 1.0604807 -0.09076451 3.3762636 5.3640575 -3.8843787 -1.2531526 -4.0124326 -5.0516906 -3.2040799 -3.8422375 0.84727275 -6.2596173 -4.3526497 0.04779236 -0.29859215 3.1665115 0.58845216 0.9014661 -2.124362 -1.6267488 7.946797 6.310624 -0.5999825 -0.18957774 3.6029072 -5.153593 -3.9295714 -13.830091 -0.49480087 -4.80561 4.9834914 2.0564647 -4.7591143 -9.251227 -0.10471356 6.685932 2.2446067 2.3686194 0.0019390881 12.784183 1.4189026 1.385032 -10.482672 3.6249123 -3.9857337 0.27546966 7.6073885	Erucifoline is a pyrrolizine alkaloid that is produced by several Jacobaea species and displays toxicity towards insect herbivores. It has a role as a Jacobaea metabolite and an insecticide. It is a macrocyclic lactone, a pyrrolizine alkaloid, an olefinic compound, an organic heteropentacyclic compound, a tertiary amino compound, an epoxide and a primary alcohol. It derives from a senecionan.
83939	-2.6601732 2.347686 -1.4106855 -2.2383058 1.4423277 -7.2336874 -2.3569639 1.8691852 -1.0262774 1.3219761 4.1791267 -3.2842739 0.16979648 2.7278578 3.5017385 -2.8699186 0.1722629 -1.2410525 -7.1439023 4.027123 -4.5754957 -3.1332517 -0.9351263 -4.5959916 0.38957995 -2.0636382 0.54262197 4.2082725 -3.5908234 -2.7520282 -1.1726568 -0.6277397 1.2640336 3.4859738 0.014866073 4.2512984 0.05786839 3.3797898 0.2992001 -0.20436311 -1.0841699 2.858486 1.7544138 -0.82747674 -2.257105 -1.8623991 4.56179 -1.8989937 -1.7804786 5.3018246 4.355019 1.6806331 3.9321783 3.0961804 -0.13592634 0.60487545 -2.8790796 -0.23369452 -2.6758387 -1.2682197 1.4383681 0.17861731 -0.3448647 0.11670008 -3.975011 2.9398737 1.3609402 -0.45296606 0.4777911 1.5207887 1.8873233 0.70637506 -1.8678411 1.068392 -2.8167326 -1.82226 -5.725107 4.2447634 4.22023 5.0494246 0.119562596 -3.450324 -0.9823505 1.2242231 0.18250875 -2.129239 -1.5485387 0.17879437 5.0005603 -0.6969742 -1.2833947 -3.051466 -2.068932 3.5120907 1.3293469 0.4089226 4.3497696 -2.0502148 -3.781162 0.9664163 -2.4259546 -0.9317366 -4.7883496 -0.5420622 1.4384071 0.31096274 -2.277166 -4.4269786 1.2622557 2.6485236 -6.310355 -1.9173118 -1.7755477 -1.7603071 3.0887048 -1.9396179 2.7176168 2.9249349 -0.44690067 5.804703 1.911295 -0.61306965 -2.9309266 -3.564587 5.8371 -3.9196897 5.9640536 3.0924845 -0.92687744 1.8116329 3.1553903 0.52254784 -4.3516273 3.964304 3.163625 1.3671174 -0.10731906 -3.3553908 3.5126972 3.6302881 -2.3276536 -0.75928026 -0.25851402 1.3369772 8.4039 -4.679918 -2.5348618 2.864291 -3.034984 0.2059468 5.355594 -3.6820574 -3.3282402 0.20201416 0.09010002 -0.068406045 3.1000724 -0.23416607 3.1020253 -3.1123815 -2.495375 -0.39113793 -4.197731 -0.063672006 3.0685203 -2.3474374 6.6439185 2.5879877 -4.5028243 -2.1920102 2.4982748 1.3902501 4.099386 -0.42668313 1.1475831 -1.6874663 5.725217 3.5777125 -3.8092318 -1.090711 2.7885346 2.4031217 -3.814005 1.2702005 2.275412 1.9125801 -3.3783503 1.2736223 -0.37424412 0.5320121 5.4345016 0.41345128 1.9931887 -0.013107615 -1.9544709 -2.4700415 3.6863906 0.9317483 -0.2827239 -1.1103787 -1.7868071 -7.1087694 2.8009288 3.194521 0.51303005 1.9761448 0.08153372 0.23737049 3.2387824 3.6141558 -2.4248314 2.763712 -0.3962809 0.9316998 3.395873 1.931687 -2.2806656 0.056550555 -0.68951994 -1.3723328 0.09620129 -2.341079 -6.426626 0.07311555 -2.9898484 -0.3601124 2.9303558 1.8130281 1.0709666 0.6710894 -0.13199447 6.5870433 0.117164195 -1.5874212 -1.4309341 0.44874167 0.4452259 0.28121573 -2.9329019 -1.6227815 1.1500127 -1.1173546 -0.63100904 -0.8552543 -1.0221057 -0.923898 4.0568633 -1.9805117 -3.1796649 0.97018117 0.48060006 4.235605 2.9540505 0.048531264 -4.392428 -0.32248914 2.3038533 -2.9928493 0.6891252 -2.661432 -0.62250656 -2.6059227 -0.88074625 1.8036782 -3.5463297 -1.9691002 -0.8207748 2.7768948 0.93741906 2.0022476 1.0750865 -1.8389615 0.61251014 6.6102476 7.062348 -1.9211627 1.1687938 1.5836091 3.2549286 -0.07875537 -6.3156853 -3.682374 -2.0165222 5.186131 4.98744 -3.619193 3.5203793 -0.92681885 5.5042877 0.357193 4.868224 -2.0437083 6.300029 -2.1897466 0.202011 -3.9189832 -0.35457152 -0.22786501 3.2602847 2.585413	Paracetamol sulfate is an aryl sulfate that is paracetamol in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a drug metabolite. It is an aryl sulfate and a member of acetamides. It derives from a paracetamol.
26613	0.5650828 2.4248815 -0.215828 -2.4297235 0.40916798 -2.9992347 -0.70525134 2.0055685 -2.48324 1.3959965 1.614443 -4.6198974 -0.34655342 -0.75678086 -0.62942594 -1.5369407 -0.07306254 0.3400388 -4.4492736 1.3348699 -2.948772 -3.006791 0.49950236 -4.754578 -1.068957 1.2216439 0.8637721 3.0375466 -2.2493954 -3.274955 0.045908958 -2.0348003 -0.9565321 3.4046192 2.3094916 3.117363 -1.2798537 4.6172485 -0.8227944 3.4002426 -1.9230213 -1.152821 -0.315693 -0.71244407 -4.2974744 0.41108856 -0.54076993 1.295174 0.18219125 3.5545335 2.2875156 1.9133624 1.7507461 2.3110664 1.3486776 -1.5120753 1.6543108 0.026074335 0.073095635 -1.9040406 0.1662725 -4.939122 2.5819566 4.888546 0.88881767 0.52400976 1.0974643 -0.7936097 0.8802357 0.05284643 0.71826625 0.58311063 -2.6955655 1.8341042 -1.1725295 0.0054614693 -0.8237525 2.2097864 0.8874283 1.2164788 -2.9338093 -1.3312962 0.18076846 2.9800098 1.4099214 -2.145552 1.0914729 1.5417864 4.527294 -1.2006218 0.28888977 1.7584299 0.804462 0.3411269 0.506795 1.0083307 -0.13685209 -0.5875822 0.9509709 1.0616446 1.8977935 0.9441847 -2.5779974 -1.8732244 -2.0396287 1.3730465 -1.4460244 1.5066118 -0.3211764 3.2336924 -2.2372854 0.23184928 -3.5880916 -0.9705851 0.3062121 -0.8274282 -0.11149335 2.84407 1.8948791 2.906979 2.9886332 1.4795903 -2.6668565 -0.94754064 0.46027702 -3.3489583 3.2342649 4.4825864 -1.3137074 1.4389495 4.282036 -1.0302043 -2.9064152 1.9695756 2.8276541 -1.3359953 0.26491296 1.2025027 6.6688614 -0.062860616 -2.846448 -0.32904315 -0.78391933 2.4917443 4.5571494 -5.745853 -1.467572 3.0131483 -2.2191312 1.49676 0.60642177 -0.5325845 -4.1570134 1.5810971 -0.9225629 0.9047616 3.5416253 3.927836 5.0704985 -0.52669233 -4.510304 0.7265151 -1.5878943 -2.8804345 2.0663345 -1.1252003 4.476496 2.3275135 -2.2338557 2.2053564 1.1495802 4.1496525 0.85820246 0.79447293 -1.1531708 0.36841756 5.6481185 3.3128974 -3.8289812 -5.300742 0.9716892 -0.4706971 -3.1383786 1.0891377 3.2526405 1.7103363 -2.0832 0.6173256 2.4686792 3.2484753 2.0995102 4.99419 -0.62272984 -0.19909497 -0.21292375 0.8812584 1.8437848 2.0595908 1.5405192 -0.11120499 -2.300266 -0.28318396 0.9935107 2.2650943 0.34335253 -1.9458941 0.65171164 -0.11630436 1.2696532 1.6911796 -0.09418143 0.27493644 1.3681247 -2.499681 0.77317846 -0.38133377 -2.9697058 -1.650009 3.0337775 -1.778887 -1.4845849 2.7747855 -1.5453268 2.9708803 -6.7967477 0.54904807 -2.182706 2.0046797 -2.5889726 2.1575978 0.7205816 1.1403588 -1.7752411 -2.2735844 1.4228004 0.042852364 3.8903122 0.03339055 -2.5816917 -0.7608323 -0.09716214 -0.17117077 1.1351511 -0.54149437 2.8195236 -0.11563738 0.017179191 -0.71230906 -2.563272 1.1672021 3.4459312 0.704902 -1.1680446 1.4661267 -0.27876747 -1.2731049 3.491002 -1.9026045 -1.8118176 -0.8110776 1.1703581 -2.7776954 -0.3602284 -1.6562577 1.5476396 1.2558798 1.1718377 -2.3225634 3.132999 -1.4850376 -0.6252215 -1.2399286 0.55103517 1.34107 1.9677031 2.73793 -1.695829 -1.5925077 1.3665113 -1.3830593 -2.8807771 0.36590564 0.52792823 -0.028052822 3.4483562 0.4634291 0.6257587 -0.47168323 2.3845108 0.5118064 3.6426663 0.1437246 3.4679642 -2.2323623 -0.0633519 -5.2732987 0.7075783 -0.0012930259 2.1525536 2.704207	3-hydroxyoctanoic acid is an 8-carbon, beta-hydroxy fatty acid which may be a marker for primary defects of beta-hydroxy fatty acid metabolism. Repeating unit of poly(3-hydroxyoctanoic acid), a biopolymer used by numerous bacterial species as carbon and energy reserves. It is a 3-hydroxy monocarboxylic acid, a 3-hydroxy fatty acid and a medium-chain fatty acid. It derives from an octanoic acid. It is a conjugate acid of a 3-hydroxyoctanoate.
519382	2.597775 1.6701896 -1.2481796 -2.681387 -3.5200932 0.4580547 -2.4865577 1.6259785 -1.0738009 3.4317985 4.39697 -4.038481 1.0411758 5.683331 1.0553169 -2.553376 5.495966 -0.42491025 -3.6583555 0.8574916 -0.7562238 -4.572737 -3.1530886 -2.0208867 -2.3053586 1.5528444 1.2635552 7.761869 -1.4389824 -4.691413 0.0038253004 0.26001412 -0.6144736 3.2031698 4.0000105 1.6383941 0.17461947 2.1219935 -1.0572923 0.9793005 -1.7301909 0.7890432 5.4607024 -3.6632109 -2.2252665 0.49614504 1.1717421 -1.0440652 -0.045679264 1.6222036 3.0982456 -2.0989847 0.7197001 1.9457406 0.33710152 3.1472313 0.39472592 0.26830265 -0.5527953 -0.13383555 2.160871 -2.7623715 -1.4778221 4.48331 -1.7364063 0.26015988 0.8979674 2.3447292 0.8229505 -1.0224208 0.86443233 0.71357465 -4.30342 -1.9676833 0.66956604 -2.0649807 -0.83775187 4.5141807 3.455581 2.9873018 -2.3732915 -1.8178141 -0.28286293 3.9456873 1.8353755 -1.5085082 0.21272522 -2.3421216 5.885831 -2.6933115 -0.052703857 0.7982971 0.20618753 1.4949349 -0.6662797 3.553184 0.43953592 1.1449426 -2.1401083 -0.074284926 1.2931597 -6.61002 -3.0806 -0.7453398 -0.19523616 1.9230316 -2.0570674 -3.846867 -0.50064665 2.9164333 -2.118373 2.4461412 -2.9182866 -2.1608965 2.0500522 -2.504471 1.0905553 -0.673249 1.3696471 5.55502 1.0899178 1.9116588 0.23598775 -0.75805116 2.5495753 -5.6589756 4.800522 0.951075 0.49089015 4.5884523 2.736816 0.51758546 -6.196875 1.3047876 4.605023 1.9499788 0.7548745 2.5086818 7.683238 5.4433346 -3.0953858 -0.25182542 -1.6898768 2.9629672 1.3800763 -6.843844 -3.8881614 3.0535479 -2.375423 0.21128799 -2.6435647 -1.5044467 -6.3274655 1.35389 1.0896374 -1.855675 1.9970248 3.4365861 3.948899 -3.7978199 -3.2970688 2.2213018 -2.7411218 -3.6729908 -2.4681907 -0.38371193 2.7319589 3.5655732 -2.253052 0.26970258 0.6050355 3.0137053 0.11468361 1.7624731 -2.2680302 -1.7355009 0.76136863 4.346356 -2.009317 -0.6424626 1.1961728 0.4655356 -4.36623 0.2568181 1.6137447 -0.3930825 -4.406912 3.4658294 -0.82536745 1.5819575 3.7949781 4.266687 2.1679003 -2.8881977 0.46407038 -0.5459081 2.2854025 -1.1043446 1.3801142 1.2920249 0.16406018 -0.06598801 1.8139242 4.1571145 -1.0527182 0.72727287 2.4612923 -0.6935561 1.647393 1.9389981 0.35135257 0.9167525 0.12978327 -2.0538301 2.7106464 -1.1515721 -0.403734 -1.613927 1.1712841 1.9345013 2.5459132 0.1367878 -3.8852885 0.4069917 -3.3984146 -1.1339715 1.276956 0.72326195 -0.6944926 0.7735996 0.09194754 1.0722265 -0.21400455 -4.0589213 1.5554985 1.2148148 1.7445899 -1.1492254 -0.40640807 -3.8528087 -1.000948 0.29505774 -3.2706516 0.03734246 -2.567747 -1.4736594 1.6831659 2.6831686 -1.9760946 -0.73949325 1.596106 1.471211 0.35635892 -0.17690577 -0.5759632 1.5904319 3.1625733 -1.4122752 0.54129994 -3.1652386 -2.4334092 -1.3752604 -3.2487724 0.61471826 -2.6289804 0.5575088 0.7174201 -0.43909433 2.1861935 -0.62220836 -0.9763901 -0.24581903 1.1751716 5.463618 0.90147245 -1.3630437 -1.4456794 1.1627508 -1.2598697 -2.8549008 -6.3277097 0.22326168 -1.2041065 -0.81997895 1.2584985 -1.9494853 -2.2753425 0.3301357 4.3895464 2.233356 2.9261937 0.9100716 4.073461 1.0640514 -1.5164914 -5.8979645 1.6162648 0.09799179 0.34896165 3.3582482	Oxidized Latia luciferin is a methyl ketone in which the keto group is attached to a 2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl group. It has a role as a member of oxidized luciferins. It is a methyl ketone and a Latia luciferin.
14768067	-1.5100645 2.9142296 -1.6911385 -1.3218131 0.19506618 -4.632246 -1.6993378 2.3709323 -1.5908515 0.38223705 1.5136073 -3.5578163 1.2213715 5.4397883 2.5913622 -1.9214418 2.9119964 0.5834029 -5.836778 3.0001578 -3.0805383 -2.110521 0.30167085 -4.7922177 0.44511825 -0.99321246 0.39664245 3.8983965 -1.8386768 -2.4336505 -2.9885027 -0.8970118 3.2895193 2.4071817 0.2261899 3.9676497 1.1604332 2.7977896 -0.3213311 1.7351596 -1.1374379 1.0563412 0.86863077 -3.0602155 -1.9588506 -0.16041058 4.0340314 -1.0498515 0.17436573 2.1164834 2.8027766 0.34239626 2.1256196 3.5911026 -1.1677438 -0.8241472 -1.9932148 -3.7792742 -2.7361393 -0.11480864 -0.9696121 -0.19854553 -0.09955448 1.9718184 -2.0580013 1.5097156 -1.3553216 1.6696115 -0.36856294 1.07962 1.1207765 1.8818656 -1.983022 -0.6384991 -1.0241232 -2.093765 -2.604651 3.7570422 3.5001888 5.0976834 1.5029811 -3.5496588 0.7285512 0.8737956 -1.4546204 -0.66254133 0.55802315 0.15271497 2.6713524 -1.1982114 -1.1056355 -1.9138536 0.50514066 1.1129223 0.5848753 1.7281816 -0.9856739 -0.5440997 -4.2762523 -0.5223193 -1.1242002 -2.9393609 -4.91238 -2.768006 2.4081962 0.310774 0.8969376 -2.0443072 0.43720254 0.30973732 -1.0764498 -2.6988971 -3.7122757 -1.7595365 3.7037308 -3.4054894 3.5495958 0.2622844 0.48787066 5.1202774 1.7353753 -0.21449897 -5.3267293 -1.7367135 4.594249 -4.0026 2.9859734 2.6827095 0.16977656 1.6586803 4.3544726 -0.4353842 -5.6021786 1.232763 5.747179 2.111224 -1.5212338 -3.1436336 3.5926845 4.18485 -2.796417 -0.7003319 -0.14731868 4.0777574 6.634548 -3.9268894 -0.99254376 0.89630514 -4.0437064 2.1503594 4.9878697 -1.8312768 -10.218816 0.7783361 -1.3839483 -0.1968917 4.381748 0.90530896 1.7161778 -5.130166 -2.2291768 1.0394224 -2.2007468 -3.2648888 2.3918529 -3.1269102 6.9726195 2.4811492 -1.3839133 -1.3190957 -1.471602 -0.12788633 4.603639 -0.81314844 1.8301388 -1.5489885 3.7440755 0.49208054 -2.525829 0.059484415 5.8057194 -2.1923583 -3.5403917 -0.75972867 4.2028513 -1.3523077 -4.911391 2.132052 -0.48979107 -0.019080013 6.5571895 0.6967855 0.13892499 -2.0346677 -3.9268892 0.63452053 3.6143768 -0.6077491 -0.9558245 -1.7560669 -0.89752007 -5.723825 1.9302998 1.9151247 -0.6503332 0.7449075 1.3485625 -1.0421828 4.308919 2.018632 -0.29380322 5.4857335 1.1319947 -0.23159628 5.137618 -0.18330583 -2.2884114 0.7073977 0.2413914 -1.7359824 0.05375342 -3.8006482 -3.6218834 -0.35955396 -5.9685903 -0.19671384 3.2520444 -1.336081 0.6312489 -2.6817148 1.6421648 3.754531 0.908998 -1.0326754 -1.826107 -0.38659593 0.43962383 -0.004679486 0.18711616 -0.47990614 1.7747926 -3.2853274 -2.8009608 0.18739837 0.16879871 -2.7474244 1.8268087 0.42168278 -1.8203297 1.7320269 3.29102 2.786529 0.11139509 0.18268296 -2.7146742 -0.32593134 3.28333 -3.9890146 0.5203806 -3.8032115 0.286844 -3.5649788 -4.2179646 2.1109571 -5.327654 0.59756017 -0.1921921 -0.12839602 1.0599998 1.5359178 1.1837788 -0.05028247 1.8185511 6.420211 5.2082853 -1.8270043 1.4399098 2.7526367 -0.97435033 -2.142146 -5.1047387 -4.00439 -2.7156446 2.7606385 2.3411071 -3.0140448 2.6962748 0.039354466 4.651738 -1.1403115 2.4837973 0.051940486 4.738596 -2.2421257 0.63536614 -2.0643039 0.96797514 0.07392157 2.7362099 2.3902497	2-hydroxy-(indol-3-yl)acetic acid is a member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. This is a very minor tautomer; the major tautomer is the corresponding oxindole. It is a member of indole-3-acetic acids and a member of hydroxyindoles. It is a conjugate acid of a 2-hydroxy-(indol-3-yl)acetate. It is a tautomer of a 2-oxindole-3-acetic acid.
129011032	-1.8264563 16.012445 4.2539597 -6.827236 4.113114 -23.519682 -1.8111159 4.616258 11.07752 9.95458 3.4744365 -12.109869 -13.755367 10.983469 5.5694485 -10.176726 8.434397 -5.8099384 -39.497204 16.84864 -14.270782 -23.780626 -18.542511 -16.193125 -13.9775305 8.22682 4.999168 17.605389 -4.8601174 -13.793446 0.5941167 -5.3280063 4.3196006 18.945187 26.51624 3.7271452 -6.6008935 26.971947 -2.4878986 2.047325 -18.440449 -0.063434005 -0.6455487 -2.161407 -13.323632 0.41187406 1.5137833 7.972511 -3.7937627 31.410717 16.473965 -4.1367736 17.66251 2.2688606 18.372267 -3.5406778 -4.2010813 7.253519 -5.171639 -7.7742605 5.728559 -12.397553 3.2538362 11.175305 -4.850423 -0.033214882 7.5430984 0.91942436 0.58166635 -6.3058147 2.5363734 9.265214 -13.905363 9.884036 -2.7175148 -7.8345633 -22.621805 20.789717 0.6720481 6.5198565 -15.46853 -15.749352 -6.943145 3.7807217 7.0624933 -4.3234 12.504117 9.132322 25.807594 -8.44507 -2.5154195 2.6590629 1.999128 4.8693676 -4.2610865 -6.9353824 12.03509 -0.31082636 1.8171029 1.0624553 12.421681 2.177578 -21.404163 -4.2971725 8.180533 6.785867 3.19974 -3.227005 2.0399332 19.218607 -19.845108 7.556399 -4.536881 -0.49203435 22.841885 -11.357203 -6.099902 5.898467 11.106795 20.178364 19.405476 2.091682 -25.04588 -5.26868 11.298462 -40.124943 33.106155 17.078823 -14.730899 19.99935 13.901973 -2.8116207 -18.672472 27.923277 34.15898 8.608112 7.6888895 -1.3805459 29.809437 21.172903 -15.122765 2.5265608 6.5420456 10.164517 37.36673 -19.059666 -14.398359 31.270494 -24.1394 4.656583 18.848133 5.668981 -13.8958 4.2585025 -7.623346 10.765497 31.125553 21.162424 34.776493 -9.101441 -31.339691 -0.5661137 -21.117636 -5.9832935 17.785587 -8.1346 42.4821 13.866749 -21.547192 5.31316 15.647292 18.769897 13.520164 -8.339713 -3.4556403 -3.7540772 26.945341 18.875738 -12.731019 -9.591314 -9.83711 4.2930417 -17.969093 -1.2288389 5.700161 -0.57948965 2.8981605 -5.1669345 4.355908 1.8473512 13.970414 15.11853 1.5617764 9.2782345 -3.119302 8.492049 2.3234692 7.05758 3.9261293 4.750771 -8.221816 -7.1640983 8.333988 22.587156 8.685401 -2.9285963 -5.005226 0.011850238 -2.4933088 14.288674 -2.086355 -4.1989303 -6.8614364 -12.175384 -4.877974 11.273408 -10.26521 2.8621955 8.335654 -7.0542374 -0.20985764 0.37932315 -6.558179 13.320086 -18.345436 -13.789036 -11.396146 3.21492 5.061177 4.2701573 0.9024252 7.168222 0.11026132 -3.5703306 -3.8730643 3.7480125 23.983236 0.35565075 -18.822409 -8.230941 1.5919207 -4.3374743 -2.280056 -6.313945 14.221429 1.0519351 7.487386 -9.855099 -7.0440683 1.7560257 11.743595 6.4283695 -1.6906029 5.707023 5.7390246 8.906506 6.3196106 -27.032772 -10.000679 -1.7692022 -6.387034 -14.769481 1.2582479 -3.1827812 10.459694 -7.340833 9.124617 5.6292567 13.478683 -6.024941 -1.7199683 0.5322972 6.6512804 1.8061801 29.704113 25.247387 -4.2029214 -16.11982 9.979726 6.8076725 -2.5513053 -8.752926 -2.3210325 -3.5788395 23.457329 -10.751964 -6.361783 -5.8698635 21.533651 7.3519173 6.614652 -4.328851 30.212507 -1.8221531 14.73844 -24.512674 0.9789042 -1.9307812 12.586301 11.1882715	N-{alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-yl-NHC(O)[CH2CH2O]4CH2CH2NHC(O)CH2CH2}maleimide is a trisaccharide derivative in which a trisaccharide consisting of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with the glucosyl residue at the reducing end being linked glycosidically to the terminal amide nitrogen of 19-maleimido-17-oxo-4,7,10,13-tetraoxa-16-azanonadecan-1-amide. It is a trisaccharide derivative and a member of maleimides.
439954	0.048232354 2.1247492 -0.29568502 -1.2119563 0.045779735 -3.4920475 -0.93617654 2.5941818 -1.5688775 1.8890901 0.14805466 -2.9385824 -0.14724009 -2.1267514 -1.7431365 -1.2971432 0.45996818 0.69077766 -4.107672 0.8577477 -1.6299597 -3.0973713 -1.4566382 -4.4799075 -0.66770864 2.076014 0.7645434 2.382799 -1.7903695 -3.0948129 -0.84745514 -1.6692768 0.9732674 2.9012604 1.2726126 2.1798315 -1.6326512 3.8356683 0.524041 4.3213487 -1.5246224 -0.546789 -0.066425316 -0.095327124 -4.2454977 0.84776974 -0.95599943 1.7976687 -1.3705558 2.0815437 1.8164722 1.0030284 1.1173793 2.268013 1.5899576 -0.5695312 1.2642603 -0.78408897 0.52408534 -1.8983535 -0.5559647 -2.2440178 2.0291388 2.6232376 -1.4961894 1.2152463 1.2823184 0.76597154 0.8318337 0.9206579 1.5847341 2.387914 -3.217223 0.636566 -1.297456 -1.5174835 -1.9698259 0.7348584 1.0556736 2.1248338 -2.9297655 -2.525308 -0.6708111 2.7622771 1.7682594 -1.4498222 0.011071689 2.0144165 2.8090465 -0.7261645 -0.2340157 1.768321 0.4724595 1.9786782 -1.1806089 -0.19973391 1.0170527 -1.6692898 -0.39830327 1.0245205 1.7124686 0.8406262 -2.1149566 -1.471558 -1.4739075 -0.19156112 -0.4560882 -0.04643605 0.91652715 2.9191859 -0.8455087 0.15925422 -3.250142 -0.37618476 0.9534372 -0.97864884 1.2411407 1.9496492 1.1636574 2.894101 1.5088351 0.6181303 -2.8305986 -0.6966165 -0.3078022 -2.7636204 3.5246954 3.6654954 -0.21879283 1.9946136 3.691205 -0.8678585 -2.3283103 2.3302171 3.0917866 -0.07989797 0.23209015 0.7337978 6.455231 0.8945033 -1.2044908 0.1821641 -0.18651484 3.148847 4.2891984 -5.4697275 -2.7382994 4.1081576 -2.7852108 1.4223108 1.389229 0.081534654 -2.343617 0.381707 -0.7162929 1.815534 5.2528086 2.9055665 4.495417 -0.7575493 -4.879996 0.80754256 -1.7159268 -2.5865834 1.2862109 -2.0960193 4.5811157 2.9417782 -2.3833888 1.2346168 0.68689966 1.9874485 1.4031339 -0.15604074 0.009808809 -0.80076116 5.1607437 3.1179655 -3.8441236 -4.6548123 2.106267 -1.1998703 -3.1229994 -0.0031796992 3.0212905 1.7462436 -1.8641138 0.053777367 1.2130877 1.6632273 3.3671198 3.7639835 0.94527096 -1.0995067 -1.9159663 1.2898384 1.4130878 2.5342114 1.408223 -0.65825933 -3.9722724 -1.3567109 1.2962167 2.4333658 -0.32378623 -1.9742435 1.2187436 0.87715876 1.343967 1.5687938 -0.017107606 0.9131157 1.421638 -2.1318817 2.4586296 -0.26021895 -3.3652673 -1.9080973 2.983717 -0.4502602 -0.39936125 2.5175881 -2.367253 2.6346931 -5.8614087 0.20057681 -1.7339467 1.637549 -2.1492186 1.6998076 0.19309582 1.6606488 -3.3053973 -1.3351858 0.38737243 1.4631858 3.4186096 -0.5184023 -1.3968513 -0.4090555 -0.059703782 0.397394 0.090473674 0.5284713 1.1916012 -2.4167552 0.28461444 -0.18897611 -1.5257658 1.074234 3.519934 0.28711134 -1.3659813 1.3277285 -0.29554528 -0.5944109 2.446213 -3.3011358 -0.4591335 -1.6080267 0.62293017 -3.8187704 -0.33772132 -1.5488577 1.1654645 -0.03682702 1.9780136 -0.9005536 2.0935857 -1.8652275 -2.394176 1.3572531 2.14633 1.642026 1.6565516 1.8564734 -1.7851714 -2.0284288 -0.60585725 -0.5230937 -1.856456 -0.6355347 0.63091916 -1.997278 2.2720702 -1.0178382 0.9721003 0.6900588 1.4351555 0.5170016 4.466664 -0.67297727 2.0622423 -0.6039802 0.5438895 -3.034521 1.6951776 -0.0046317577 2.4313707 2.5000415	6-amino-2-oxohexanoic acid is a 2-oxo monocarboxylic acid and an epsilon-amino acid. It has a role as a human metabolite. It derives from a hexanoic acid. It is a tautomer of a 6-amino-2-oxohexanoic acid zwitterion.
10177002	-0.32953334 1.0441891 0.3928403 -3.8403354 0.38455117 -5.609691 -0.8385825 0.00598187 -2.1849825 0.9284028 4.36506 -5.155899 0.57591116 3.4310017 -0.21918972 -2.1541028 -2.2809658 -1.2162918 -8.002333 2.3464422 -3.6182814 -5.015824 -0.68388253 -2.8614085 -3.3459048 1.3192022 0.0932602 7.230367 -1.0357097 -5.9328814 -0.11090353 -4.911633 -2.6574411 2.61488 4.3047595 3.5695179 -1.7630394 6.0915427 0.70934635 5.0265837 -2.4633188 -0.98737144 -1.9193462 -1.680517 -6.1527033 -0.12591293 2.4750671 -0.8934471 0.6458411 1.7840183 5.420677 -0.4220869 3.3038528 -0.2955411 4.6899524 -1.6934927 2.7215922 -0.05105108 -1.594599 -2.4710643 -0.053435907 -4.7707953 2.6407816 4.7193017 -2.2025638 2.8976336 3.0950336 1.0868909 2.1630678 -2.6207957 -0.58090705 3.9994757 -5.345692 0.91997445 -1.7114143 0.41729236 -5.6606097 1.7028253 0.6888468 5.66964 -2.6665697 0.013655573 -2.0585725 3.1482618 1.9314783 -2.8975737 1.1315393 2.130366 4.638797 0.071687266 -3.4016247 0.37863666 1.0982691 0.83909994 -2.4940124 3.4052894 2.4638019 1.5915864 -0.37921932 0.6335613 2.0146866 -1.2381527 -0.29918373 -1.2359544 -5.371269 -0.7565415 -2.3862524 -3.9262218 0.7057445 4.886464 -3.8018303 -2.4843981 -6.2127104 -0.38398486 2.4836164 3.8639956 0.988925 2.6817727 1.3328799 1.7066476 4.0869274 -0.9350053 -1.5605516 -0.063914195 -0.14877883 -9.4523735 7.8730235 8.217795 -0.3292576 2.3772435 4.950431 -2.2061794 -4.845451 1.8217356 1.6365199 1.5539793 0.051286127 0.42508456 8.291028 0.8866104 -3.636366 0.70955664 -1.2304285 1.8447793 6.454177 -6.766033 0.60004574 3.3401496 -2.3433003 -0.3110178 0.41917723 -0.84272254 -8.666374 1.8345324 -0.34754065 1.1097653 1.1255496 3.4336116 6.160032 -1.5939183 -3.7557855 4.190489 -0.8797926 -5.342641 0.9201998 -3.478449 3.312348 5.4189825 -1.7090259 2.9065952 2.4657202 6.449657 0.62198234 4.799184 -0.11814439 -1.1667005 8.054559 3.7143836 -4.5359273 -6.8621054 3.4429593 0.87632316 -3.4098694 -2.562147 2.6146688 0.8755772 -7.001784 4.0254703 0.93214357 4.2046328 6.8082485 8.090684 1.0038586 -3.1277213 -0.16910219 -1.717849 2.054618 3.3276558 1.5186306 0.34461161 -3.242981 -0.29397058 1.2950351 2.0461006 1.3973136 0.35773152 2.7543578 -0.17410642 3.7198439 2.4622607 -1.2352923 -1.7782114 -1.383382 -0.9651357 -1.2836195 2.089415 -2.0229833 0.8375021 4.142859 0.5476747 -0.50733334 2.7688594 -2.7835968 1.0388472 -6.4532356 -1.168356 -2.1904821 2.0495963 -1.7624607 2.25765 5.2840214 4.343666 -3.3696485 -4.460458 5.0339947 0.90737826 4.1441035 -1.1940863 -3.2067156 -0.7090206 -0.773719 2.8634346 1.6477406 -1.47777 2.070632 -1.0202382 -1.8512833 1.4046841 -2.43381 -0.6007117 2.156822 3.8342078 -0.43705547 0.61280453 -0.4730838 0.40721455 2.730167 -0.27281618 0.027741732 -0.47921604 2.759838 -2.8380148 -0.024564214 -2.0160246 3.8449945 3.0024855 0.8505763 -1.4408885 3.3010798 -1.2855538 -2.1575744 -1.2372577 3.536156 4.924844 4.285843 0.6974268 1.3531778 -0.6314926 -0.58110225 -4.2583847 -3.2803664 -0.11537598 -1.6388036 2.1048365 3.000048 1.622584 2.3538458 -2.0094583 0.8168143 -1.477804 7.331022 2.9819853 3.7342434 -5.0430417 -0.010734946 -7.893678 -3.2613907 3.2271433 2.6789114 2.9262724	O-isobutyrylcarnitine is an O-acylcarnitine having isobutyryl as the acyl substituent. It has a role as a human metabolite. It derives from an isobutyric acid.
12813	2.7541692 2.7137938 -1.2833135 -1.041639 0.3176509 -0.4229291 -2.1489747 1.889787 -1.2056766 1.8389765 2.1840565 -4.0200844 -0.4585859 1.8282695 -1.2166313 -1.6683798 1.7537606 1.4794049 -4.1855416 0.3953922 -2.3673053 -2.9573147 -2.0161798 -2.772694 -2.1621938 2.6793525 -0.10747917 5.2835937 -1.1555065 -2.6078806 1.4526218 -1.6031241 0.19466898 2.8620064 3.8970873 0.9781504 -1.3409228 3.3544347 -1.344328 1.0569966 -1.8145748 -0.9872873 2.33743 -0.987758 -2.7062325 -1.3321288 0.43455592 -0.11159715 0.4437695 2.4660394 2.3584387 1.0725068 2.2542346 1.9204781 0.4842242 -0.19855425 0.6117115 -0.70418966 0.024110079 -0.26627484 0.6345745 -3.9051578 -0.12307175 4.507659 1.8838677 -0.15164107 0.9776 1.1028697 1.6414531 -0.92800015 -0.74998075 -1.4600441 -1.2342497 0.5849604 1.898085 -1.2156961 -0.25650755 5.0672293 1.7302293 1.2030585 -2.2832704 -1.2449288 1.2608376 3.5525625 1.3449985 -1.6501011 1.6492324 -0.9988909 6.4267836 -4.418565 1.674439 1.9632342 0.44397736 -0.91285014 -0.8356286 1.170512 -0.24691021 0.2301844 1.96046 1.6053194 0.76662314 -1.423135 -3.5141459 0.27152386 -0.31886008 2.783335 -0.49318206 -0.81139493 -0.23651421 3.9822803 -2.4513304 1.3065772 -1.639228 -0.853815 2.6921177 -1.0078468 -0.011283653 0.60801774 3.3722677 3.961815 3.2777648 1.4686553 -3.1744523 -1.300383 2.5190935 -6.2568536 4.4550796 3.2637522 -0.12711814 4.465044 4.3103485 -1.3359158 -3.7410386 2.3667893 5.256679 0.3283856 3.182692 2.9499922 4.1858435 2.4740152 -1.982693 -0.46179876 -0.6782735 2.8453264 2.4904647 -3.7208853 -2.4281492 4.4167075 -2.7852676 0.23247878 0.34782952 -0.013832018 -4.235114 1.2074721 -1.603191 -0.29590037 3.683795 3.1759338 4.1632104 -1.9369023 -4.2710304 0.8021769 -3.7445643 -3.5032058 1.5370393 -0.4554412 4.1472282 3.4758055 -2.0337641 0.6169018 0.43542743 3.4094458 0.8658638 0.53886646 -2.365969 -0.31417108 2.1540008 2.908744 -2.7033207 -1.9903519 -0.18191491 1.305979 -3.1534362 -0.089759424 2.899665 0.92444557 0.4161285 0.34206823 2.2194762 2.5180712 0.4911114 4.5494995 0.056711525 0.2676517 -0.4769567 0.74530405 0.8653016 1.5831602 1.5980331 1.4933332 -1.1256927 -1.9010671 1.2002664 3.4245744 0.73421645 -0.70000124 0.018170558 -0.88223237 -0.15033129 0.8470055 -0.63366956 -0.7400663 2.1963232 -3.918096 0.45132327 0.35289812 -1.0252695 -2.588103 0.39577702 -1.0502642 0.65749824 -1.040684 -2.5571043 1.8393214 -5.101414 -0.96070987 -1.890568 -0.84342533 -1.9766546 1.3915821 0.27603373 -0.7308067 1.0281394 -1.0905724 -0.17358723 0.25314832 4.2766404 0.52681077 -0.7494629 -1.7354512 -1.527295 -3.6299295 -1.4754815 0.30152667 0.74330026 0.47085133 2.086855 0.27869084 -1.6789672 0.26665497 3.3474896 1.2923638 -0.6120336 2.1405334 0.014477804 0.75695324 3.6123183 -3.3675776 -2.8386302 -2.223024 -0.66738707 -1.35516 -1.734976 -0.893438 -0.54613984 -0.45596278 -0.15132432 -3.0119355 3.7721326 0.92979205 -1.1072111 -2.0258026 -0.00785739 1.1672838 1.5645739 1.7338586 -0.70243526 -1.5536153 1.1854222 -1.9957267 -4.404703 -1.8796384 -0.8561245 1.1530653 3.3916051 -1.2041224 -2.038615 -1.3373833 4.5280457 2.2987776 1.736284 0.096954875 5.096595 -0.4975538 0.9780161 -5.511348 2.5252976 -2.0098753 -0.22422157 3.8693957	Gamma-decalactone is a gamma-lactone that is oxolan-2-one substituted by a hexyl group at position 5. It has a role as a flavouring agent, a food additive and an anticonvulsant. It is a gamma-lactone and a tetrahydrofuranone.
86290052	-5.5670376 11.254585 -3.0669534 -14.886942 -2.6339273 -25.333883 -0.050455734 9.459561 -11.424802 11.640207 10.257026 -20.874897 -0.32109693 -3.3534832 -1.2654155 -11.833732 3.0444808 -4.196317 -27.02882 12.870237 -17.909012 -17.083525 -12.066379 -19.567453 -8.89556 11.445624 9.465838 12.0147 -5.722767 -23.161402 -0.5913214 -6.3377724 -0.40528637 21.074327 13.746989 10.383048 -6.59724 16.340385 2.5006266 18.321547 -7.233535 -2.0398467 -5.856024 -3.3396478 -22.285324 5.19701 1.3728819 4.695984 -8.9374 16.627178 16.085522 2.014921 6.517308 13.0673275 16.30889 -1.1493034 7.492949 2.221827 -4.572767 -9.587862 -0.267688 -10.025735 18.329544 14.808712 -16.61029 10.824393 11.681897 5.311823 -1.5903828 0.16274187 5.0869894 13.692491 -24.46172 2.4383357 -11.3065405 -4.996642 -12.844924 0.34372902 11.590179 12.549066 -19.664019 -13.440407 -8.986888 16.34483 13.336237 -6.3968205 10.427631 14.995857 18.585798 -0.3654126 -2.251241 1.9084855 -2.8737674 11.722959 -7.586523 6.3797283 5.6469083 -4.906129 -2.6463628 4.9204507 10.639065 -0.014121704 -16.927338 -9.374047 3.6427162 -5.829399 -4.379709 4.8739367 -2.7143998 21.828768 -17.41722 -5.9734626 -19.68981 -2.7730782 8.535911 -8.483425 3.8794436 16.161745 5.7956653 20.327215 11.44793 -2.0132332 -13.727371 -2.6889138 11.502252 -24.554773 30.256104 26.133144 -2.8024385 16.479519 27.3131 0.7058743 -25.320026 23.805023 26.514051 -5.5227556 -0.82059294 -3.0118377 35.754826 3.9984407 -11.266989 -5.0706367 7.024995 14.105601 27.250683 -25.687334 -7.2657485 19.193233 -19.665194 0.49314988 8.686395 -4.7109 -18.616468 9.355132 -2.7954242 -4.7908573 24.738676 11.364061 23.836199 -12.269238 -24.858538 0.027990744 -19.804737 -13.619975 7.6725793 -15.7920475 35.936977 17.287258 -14.806472 2.9275634 -0.33424878 13.501507 11.523949 6.1196795 -0.3525809 -12.033505 33.505962 27.383072 -27.524826 -22.359423 11.406747 -4.8811474 -17.565004 7.4074564 14.001596 2.3264534 -9.6293335 7.710871 8.375861 7.9939346 25.336609 17.185371 7.1657257 -6.3480415 -3.7905827 5.99499 12.641102 7.855493 3.0422337 -0.8308887 -6.8398395 -13.5301075 6.878659 13.122838 1.5537956 -8.1391735 13.935562 5.520668 8.450291 11.594508 6.4478364 9.413378 9.316035 -1.1127075 12.185019 11.283391 -18.417557 4.709667 10.750628 -1.9709826 0.74529356 0.017494291 -12.172366 10.246458 -27.877922 -1.8169962 -5.472714 5.3924212 -12.405378 8.213416 3.6539736 8.257914 -18.862144 -5.3363504 5.7946477 9.281666 8.781275 -2.6083727 -6.7353497 -0.90711814 7.4342194 0.66907275 -5.4025273 -5.300902 3.9652092 -8.628807 3.5841353 -3.566831 -14.679018 7.264196 21.666628 7.6728067 -0.2534099 16.98725 -6.4700994 2.1158426 16.051682 -12.985735 1.6668204 -2.907776 3.8371494 -16.138733 -3.4252682 -0.4083937 3.6787434 4.6731877 13.139568 9.325861 19.288591 -5.8920493 -7.055036 0.9939552 8.413123 10.566691 22.068373 1.6201824 -7.3027654 -2.0979989 -2.3577237 -4.215308 -16.279203 -1.7911954 -3.6638737 1.8397423 18.2776 -3.8842735 3.5348585 2.3009338 10.444931 1.8097113 22.555857 -9.460972 18.78325 -10.961809 -3.205985 -24.65994 5.331501 5.958908 21.071604 6.5067215	Albomycin delta2 is an iron(III) hydroxamate in which desferrialbomycin delta2(3-) is complexed to iron(III). It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It contains a desferrialbomycin delta2(3-).
11441	0.98710704 5.3376927 -0.05477914 -2.3877215 0.9154745 -7.0449038 -4.6216207 4.271133 -0.5267563 2.5339155 6.2605114 -5.296241 0.43306303 3.1365573 1.8428864 -0.4584906 -1.5384768 -0.11740925 -5.6506877 2.8236063 -6.081088 -4.177578 -0.5644207 -4.434039 -3.03252 -0.5211326 -1.7637558 3.6809595 -1.2792815 -2.0743866 -2.8888388 -2.457718 2.5158975 1.0527964 0.20424806 3.961777 -0.61252624 3.9933572 0.90937597 1.7177312 -2.240543 -3.0756648 -1.1767498 -1.0989119 0.2058335 1.5022283 6.0603557 -2.755737 -3.1473079 0.11663431 6.033058 -1.9016862 2.5433278 4.922314 0.76271546 -1.9510267 -0.13652417 -1.8855076 -5.0036817 0.6453575 1.0235007 1.083109 0.022136994 -2.4618018 1.4742498 2.7824624 3.0547922 1.6104624 -0.42803437 1.7089688 1.377739 -2.9596903 1.4500719 2.0931873 -2.1309447 -4.2764244 -0.5651779 2.365285 9.383089 -0.56305945 0.11009862 -6.1981573 -2.3141124 -0.71579814 1.6469233 -4.1940913 -0.7234502 1.2989515 3.009466 1.9477998 0.30301374 -1.841415 -0.61811525 0.19203538 -1.681493 2.0844867 3.1658022 -3.7456434 -2.13416 0.8491838 -1.3080182 0.8678374 -2.7309031 -1.9182853 -2.2275255 -0.46288776 0.79752696 -4.096703 4.5224795 0.26620623 -6.848025 -1.457728 -0.922606 0.49793792 2.2207646 -1.5122113 -3.7815127 -1.243928 2.2154806 3.7651012 3.88598 -1.2396233 -5.314084 -6.828426 5.57327 -2.4542084 3.5999944 4.057195 -1.6272643 1.4962478 -1.6188188 -5.420249 -5.0437245 1.9853855 0.9747249 3.858514 2.007532 -7.713008 4.2709107 1.788793 2.0846977 -0.8758294 -0.9286549 3.8813648 7.2863655 -1.434355 0.162393 7.1314464 -2.0357354 -0.26616842 3.5742867 -3.0893772 -5.6057196 -3.166147 1.4279332 0.8946752 3.5561316 0.15085256 -1.8841628 0.9135328 -1.9069777 0.031439885 -4.650208 0.27319467 2.2098076 -2.5170262 4.7949495 3.5246778 -4.9557605 -4.8973584 3.252672 1.8820065 4.965153 -5.9168134 5.7952704 -1.8987457 7.6214733 2.1915207 -3.2596345 2.422452 2.3769193 0.100542575 -4.0146165 -2.5947418 0.5865476 1.4621642 -5.2460074 3.0973413 0.055633478 -0.60565156 4.565548 2.1579533 -1.386163 -1.8600874 -9.178735 -0.7215092 2.0783877 -1.6777034 -1.9378194 -1.0506926 -3.465246 -5.9031153 4.5370255 2.39516 0.78398514 -1.041632 0.6386744 -1.9955008 2.9114566 4.6062922 -4.5869217 5.320843 -0.8272946 3.835899 2.6032963 -2.690555 -0.52074957 -0.06652317 -1.2411705 -1.1235067 2.2101657 -4.0954766 -3.497253 -2.2161841 -1.3698689 -1.7167552 10.08006 -6.16254 2.8989096 -5.782417 1.0362029 6.406607 2.64396 1.1535292 0.90329343 0.1681485 -4.2335057 2.3072364 2.727211 1.5131975 3.2753775 -5.680731 -3.114942 1.8083279 1.7813212 -1.1823932 5.6952214 1.0257152 -4.274515 3.6535826 -0.40440512 6.2898736 7.0206084 -2.4302206 -6.087167 -2.831065 3.684726 -6.1204123 1.9795635 -6.343552 2.092412 -1.8913026 0.4515648 2.0134554 -4.716498 -1.3968078 -1.127352 2.5142279 2.8724391 3.3245232 3.0361433 0.27708817 4.782852 8.452859 9.583689 -3.469611 5.990146 1.4138695 1.5429683 -1.2481258 -6.594259 -4.847473 -5.521319 1.7447798 3.8243299 -2.8971128 1.5467156 -1.7216315 1.3941803 -0.47490728 5.481239 2.839371 3.5592234 -4.951342 6.064102 -0.2702104 0.31263572 -0.15957223 3.1594818 1.3318977	2,4-dinitrobromobenzene is an organobromine compound that is bromobenzene substituted at C-2 and -4 with nitro groups. It is an organobromine compound and a C-nitro compound.
5460988	2.365701 3.4850194 1.0356803 -6.3044252 0.9687236 -3.6560967 -2.555288 4.9994254 -5.739463 4.0282025 5.111026 -7.310402 2.2109766 -2.248479 -1.1425688 -4.180076 0.33715147 5.508791 -8.386879 -0.4902448 -3.4821787 -2.8072457 0.5711279 -11.959743 -2.2687507 6.864213 0.7022018 8.533375 -5.490142 -5.373953 0.32983214 -4.3489566 -0.36014503 5.8453355 6.982456 6.059164 -4.110762 12.476313 -1.6601541 6.969183 -1.4613948 -8.104684 -0.49770164 -1.8698779 -9.388557 0.9852567 -2.1102092 2.7763147 -1.0130734 5.2966313 6.0667825 3.8884757 5.887514 6.044098 3.263108 -6.6794233 0.6205632 -1.2270192 1.3123064 -3.4659104 -1.0124953 -9.931013 0.36970577 11.914407 5.148213 0.61899287 -0.52318555 -1.2354412 3.7076108 -3.4298878 1.0268689 -1.8277522 -4.160292 4.632168 -1.587509 0.4872464 -0.90439653 5.723671 2.1284258 0.9706429 -5.65972 -1.4771914 0.9289204 7.4709167 1.6726885 -0.48910874 1.4842587 2.2178493 10.47232 -6.274158 2.2846384 6.187508 6.451659 -1.3089116 0.38999963 -1.3682977 0.7969527 -0.25946838 4.5334587 6.1896787 4.2838087 3.5901275 -5.0487823 -0.82754636 -8.016463 5.706669 0.9756175 1.3033037 3.9669225 7.8528004 -4.1706233 5.3376603 -8.366319 -2.5295813 -0.1551165 -0.5580511 -1.8142352 4.5127163 5.350794 9.344884 10.78158 3.2571542 -3.952787 -0.37627584 4.063216 -14.051635 6.1583195 10.066316 -0.27428722 6.2624674 10.467413 -7.0701957 -3.586039 2.9624505 6.3489113 -2.932295 4.2189183 2.517224 12.773349 0.44944447 -6.0281415 1.4778905 0.8343717 4.6931305 9.460572 -14.549396 -5.370745 9.573641 -8.0855 1.0009958 1.631665 -1.1315463 -7.490788 2.9669776 -4.2958865 3.1441817 4.737951 9.32071 13.818723 -1.0210937 -10.26561 3.054316 -4.5331516 -6.465808 7.1413546 0.75759494 4.76933 9.330042 -4.297997 6.6259317 3.5263216 7.4546056 -0.81699777 1.7094882 -2.1221206 0.0065344423 12.36468 4.189044 -10.737232 -10.448674 1.4105488 1.1214455 -4.4239907 1.3175726 7.376153 4.57165 -2.932938 -0.061432943 4.643114 8.23167 2.3037457 11.669521 -2.264658 -1.1813183 -0.19111411 2.4024875 2.3264894 6.232537 5.594811 1.595924 -5.9256864 -0.031224184 2.9169009 2.9029922 1.0256283 -7.3109446 1.0765084 -0.5338203 0.924766 0.14553338 -4.0980043 0.75768703 5.3768125 -9.571499 2.4720454 -2.8353724 -5.866915 -3.1539278 8.193038 -3.7222307 -3.577907 6.935667 -5.6103716 5.045001 -16.754816 2.792348 -5.063202 0.45624307 -5.9510717 6.5184636 0.7892856 1.4271975 -4.6022534 -4.202468 0.61728686 0.71668994 10.273127 -0.31513986 -4.6301146 -0.44097292 -1.8073363 -2.7753007 2.4640613 -1.5804187 1.9976141 2.9726603 2.0686212 -1.9478364 -4.4555893 7.8886747 6.5753326 -1.3109913 -1.852901 2.2576253 1.8184737 -3.3678331 7.062063 -6.366155 -6.956911 -4.9335074 1.8274424 -5.7138495 -1.8200778 -3.710288 4.022726 0.5648771 2.001276 -6.5277467 7.1343946 -2.9985337 -5.3878407 -3.4205537 1.7256243 2.9254405 -0.70731586 10.59161 -3.8194418 -2.7110853 6.1985703 -4.8380165 -6.162857 0.7365191 -2.2489877 -2.4439769 7.467793 4.2827973 1.4693269 -1.5426297 6.53765 6.1882067 7.6110897 1.7172042 5.126529 -0.19575542 3.2328064 -5.5035458 5.467857 -0.08254684 3.8920085 4.651422	Gadelaidic acid is an icosenoic acid having a trans- double bond at position 9. It is a conjugate acid of a gadelaidate.
44284	-2.6748834 4.3217516 -2.8146555 -1.7369877 1.8526485 -7.4175797 -7.288796 4.1432414 -4.6184993 2.5505197 5.7355456 -5.1753383 0.5090984 8.760833 5.43769 -1.9721873 4.1309843 1.461278 -8.921953 3.5303974 -5.104374 -0.9924056 1.5318248 -5.771286 3.8293004 -1.4111373 -1.7085432 6.7207556 -2.6528788 -2.6842432 -3.2232535 -1.7495418 4.6158566 1.3245871 -1.8056 3.5657475 2.441376 2.2855644 0.50015885 0.22968361 -1.7924095 3.2061305 2.3502963 -4.659784 -0.45970795 -1.4926155 9.01219 -3.4676845 -0.46169308 2.2743943 4.86091 0.50284815 3.1230092 3.705912 -4.5664244 -1.787899 -5.4160705 -6.4280453 -5.3000627 -0.09616339 -1.6403878 2.3724606 -2.0363727 -0.12598306 -2.7778997 2.5290842 -2.3700008 0.6369429 -2.9127629 3.1598895 -0.180287 1.7885315 -0.044510067 1.2364371 -1.5733079 -2.4983978 -2.910999 6.8688912 6.400173 8.062298 3.2136822 -3.9119496 0.69172096 -1.4439523 -2.973289 -0.2682732 1.4820876 -3.2092316 5.8728714 -1.1652467 -0.64475507 -8.505856 -0.93448865 1.2555242 1.6907676 1.3174564 -1.3229431 0.14257002 -8.709069 0.17142254 -4.506018 -3.4482179 -5.246997 -2.2872195 4.560049 0.23412544 1.4738474 -5.6360765 2.9430916 -1.6791693 -2.7913 -4.6864834 -5.108512 -1.9509166 8.715238 -5.071434 4.6575885 0.38901815 1.186151 6.832824 1.0701388 -0.8517553 -6.836055 -0.3919205 9.721092 -5.904848 1.7282692 6.30432 0.093662836 0.81776017 5.3673806 1.6363451 -7.1343513 -0.6874702 6.8087015 4.2897825 -4.854756 -8.08237 -1.9754777 5.4535446 -3.0117185 -0.7331154 -0.12868728 5.444196 9.647045 -4.297946 -0.5503651 -0.10299259 -6.533814 1.734591 11.276421 -6.0186973 -13.194903 2.5406842 -2.4161556 0.67613995 2.9550357 -0.8280198 -0.99522686 -8.831182 0.38752067 -0.9411643 -3.427333 -3.8661993 6.0632234 -2.4074488 9.323392 3.3520875 -3.44383 -5.137489 -1.9554104 -1.827313 6.51517 -1.1911815 4.1213694 -3.7217386 3.1481757 -2.2823596 -6.5067368 0.18053553 9.858325 -1.6465214 -5.716259 -1.7275168 3.6475074 -0.56405807 -7.8751216 2.391985 -3.7833278 -0.13726442 9.109723 -4.1382327 -1.1668308 -2.5312033 -6.746533 -1.862807 4.9634066 -0.2965926 -3.4568286 -2.1314232 2.300139 -11.767174 2.0253408 1.8012993 0.69029343 2.5671017 0.81083447 -2.0019658 8.46264 2.2301385 -1.7684865 8.267089 0.6073417 1.9044554 5.6254625 1.8657143 -3.4763033 2.8491588 -2.113991 -3.8973827 2.3831916 -10.057615 -5.6183443 -6.146223 -7.100175 0.3122368 7.669073 -1.6449481 1.7423156 -3.8598478 3.0901809 9.472954 3.1959882 -1.454447 -4.3858557 -0.5275944 -2.6696174 0.5067181 2.0569386 -1.5820943 1.1869899 -5.997265 -3.3203092 0.06662525 -0.9244799 -2.2133427 3.5813963 0.42406446 -5.604957 2.9889617 2.5068846 5.524612 4.536298 -1.5742042 -4.9285793 0.12196115 3.3983052 -4.483951 1.5242847 -7.9193053 -0.64277315 -2.7561462 -7.283397 5.4706006 -7.351761 -0.9010486 -3.7836227 0.7322773 0.9638417 5.798767 4.1709075 -2.5342572 0.82675946 9.739326 10.863697 -4.3886666 4.0613356 6.8434577 0.6345252 -1.3283591 -7.5882583 -9.970566 -5.0439525 7.2681994 2.829126 -4.1023626 6.1257286 -0.7617278 5.1500425 -0.12990236 1.3993853 2.4597266 6.537836 -2.479036 2.4942703 -2.4051821 2.08739 -0.16706163 1.0326837 3.5992236	Chrysen-1-ol is a hydroxychrysene that is chrysene in which the hydrogen at position 1 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.
26305	0.56108755 1.7026988 -1.355521 -0.7469874 -3.2460299 -4.8478084 -3.9706569 3.3110042 0.2279981 4.1596646 4.5712237 -4.177926 0.12999476 8.908048 4.047563 -1.6956501 7.950042 0.63477904 -8.392413 2.385516 -4.1701865 -4.267906 -0.1396358 -4.41135 -1.3523673 -0.4126637 -0.29684162 9.15105 -3.0293303 -2.1304765 0.5718146 -0.97764784 4.64666 5.118188 1.6187242 2.9110436 3.4099934 1.5191329 -1.687135 -0.54282296 -1.1271213 1.7472968 2.1803138 -5.5286164 1.5357594 -2.7910295 7.31536 -3.5802896 0.42630035 4.6495457 4.4362974 -0.87594014 4.9041314 1.9885719 0.25274205 4.293632 -3.6486447 -2.762439 -1.5744213 -0.6726862 0.9966532 -3.3395553 -1.3830051 3.1979115 -0.12391882 -1.7944915 2.1718774 2.403333 1.0876169 1.1790376 0.8299343 0.7835939 -1.0772231 2.2136962 0.43339768 -1.3286475 -5.13396 7.3112006 6.245906 3.5520542 0.6493869 -1.0187268 2.63169 1.2887626 1.2478858 -2.2151358 1.0869188 -1.7528588 7.64856 -3.612511 -0.36968744 -4.502579 -1.2079059 0.5945666 0.6070455 1.9874076 0.96880156 2.8592663 -1.6267123 0.8619021 -1.9868264 -4.798106 -3.1019545 -0.5040444 3.0335317 2.1915069 -2.2741473 -1.4864193 2.9750073 2.0372365 -4.916947 -1.367167 -1.8829333 -2.1509094 4.6258144 -2.5914633 -0.34068647 -0.53204334 3.0722978 5.9198685 2.2048917 0.6230718 -2.2251267 -2.7886667 4.519783 -6.4043827 4.6038127 4.9860787 -2.9687917 5.376479 2.3472278 0.48027265 -6.0863447 1.0670643 7.449031 3.3291311 -0.37774345 0.008453977 1.502864 6.0916014 -4.244918 -2.5428927 0.60201293 5.175423 6.905115 -5.6841726 -2.2298434 1.9081972 -6.1893725 0.2876763 4.1179457 -4.478181 -9.737579 3.6731484 -2.4290607 -0.27587146 1.9065093 0.55573225 0.7737271 -5.2225885 -0.7361904 0.76110286 -3.2241542 -4.3426213 2.6749218 -0.3471053 7.333731 5.0115767 -2.8908308 -4.359306 1.1035012 3.7290542 3.7384968 -1.1115975 1.1489956 -1.9864204 3.5663872 3.2292879 -3.0096655 4.164753 4.185506 -1.7168005 -5.6320257 -0.6448695 1.8752007 -0.43510044 -3.3057642 2.1009684 -0.1660356 0.8803052 3.104351 -1.5076725 0.54694325 0.30665255 -1.4897127 0.7765183 2.548321 -2.3203626 -1.1647494 0.61363345 1.5646651 -5.8112226 1.849833 3.0354755 -1.358613 1.5965645 -1.3536174 -2.9330258 3.4202275 1.3630776 0.66637516 3.737701 0.058513403 -0.26652962 2.2090135 3.4157727 0.08658338 2.9573076 -1.3305929 -0.9438708 3.0047824 -7.2731442 -4.7215633 -2.6162763 -4.6559596 -2.9490485 3.3991828 -1.1730734 2.6981456 -2.5218298 4.162237 6.7419558 4.211367 -0.50657505 -2.2668622 -0.30052277 0.024294432 2.5410566 -0.5947731 -3.8608115 0.4500331 -4.9055033 -4.843427 -0.8091048 0.64935005 0.54070383 2.9291344 0.44195193 -4.62399 -0.7322145 2.3413453 7.3773375 4.625917 1.3374662 -3.9492273 0.0334417 2.9276094 -3.2875206 -0.2524487 -3.9459112 -1.113524 -0.07738067 -2.9793541 2.3930206 -6.5749116 -0.9404931 -0.72887874 -0.9767599 2.0985737 4.2370634 2.520008 -3.6720777 -0.19736952 7.0144153 8.162265 -2.9363678 0.71945643 4.3117723 -0.49599254 -0.8193615 -9.825025 -3.63878 -5.5272765 5.332395 3.8426278 -4.118645 -1.6896331 -1.839446 8.146963 3.3431292 1.8953055 0.29502 8.683402 -2.8553612 0.2278606 -6.154377 1.4940481 0.51804566 1.6683251 3.0754063	Nodakenetin is a marmesin with R-configuration. It has a role as a plant metabolite, a rat metabolite and a xenobiotic metabolite. It is an enantiomer of a (+)-marmesin.
68482	-1.6707962 5.8100247 -2.1852624 -3.9037426 0.8319496 -6.7439747 -5.0775013 4.1723924 -4.2900524 1.4810746 3.3983407 -2.9338555 0.70434606 1.9823351 3.2307594 -2.3645988 2.5030522 0.669463 -6.042976 4.5454707 -3.8959923 -2.1270523 0.12011011 -6.3292875 1.4805958 -2.1172426 0.0276542 4.2269464 -1.622961 -5.5921354 -1.9083567 -2.1839528 2.1964087 2.7327216 -0.87083673 5.6027575 3.83695 2.5518744 0.12802137 2.465696 -4.108481 3.6734254 2.33967 -2.8373704 -3.1922252 -1.7735331 5.616004 -2.3961673 -2.7311094 2.9393027 7.2126846 0.8863596 2.1300187 2.9206731 -1.6768402 -2.1851404 -1.6962372 -4.2449603 -4.158153 0.38658163 1.1325082 -0.18132657 0.44856942 1.3377398 -2.5383542 4.413774 -0.61273676 0.21009271 -1.5362399 2.4440765 0.65459895 3.2298582 -3.6838782 0.9944808 -2.7066395 -0.6401837 -3.8915966 2.7954295 3.744127 6.6099114 0.9805649 -3.5960736 0.92188054 1.4552798 -1.8947152 -2.7515779 0.056313127 -2.414159 4.6308303 0.1466158 -1.1575707 -5.1044436 -0.6180794 3.5208032 0.7493389 0.38870183 0.46981502 -1.9571458 -7.385102 -0.6887592 -2.5783486 -1.9934602 -4.1455483 -2.8709009 2.5337117 -0.0037102401 -0.60075337 -4.680029 0.7863251 1.1383644 -1.2282571 -4.5963106 -4.243537 -1.5095503 3.8891435 -3.4455209 4.215845 3.2063308 -0.10628641 4.9259124 0.51042014 -2.1219933 -3.0925179 -1.3710892 7.1420994 -4.2904825 4.497924 4.732549 0.43420047 0.15079838 5.6410217 1.316115 -7.181441 3.6655524 3.9060915 2.5660074 -3.9074492 -6.209647 1.2382368 4.694008 -0.8239562 -1.0552496 -1.072373 2.749014 8.6989 -6.5577044 -1.4765222 1.5088768 -4.9820895 1.8565886 8.175201 -5.6436205 -8.528338 2.1504548 0.021657603 -0.99608624 3.0182486 -1.6275065 1.3739734 -6.9514856 -2.3791149 -1.970297 -3.4512346 -1.5858705 3.96097 -3.414425 9.414784 3.2912245 -4.5410333 -4.0534997 -0.7864044 -2.4677036 5.993043 -0.09436178 3.613727 -3.2643602 4.374754 1.165421 -5.9182477 -1.5282153 8.344534 -1.0893408 -4.677298 0.9183061 2.7651222 1.824955 -6.8123403 2.396897 -2.3188853 0.48319966 6.285024 -2.89466 -0.04365966 -2.4323976 -5.7036304 -2.6204991 4.255936 0.84226596 -0.46882597 -1.2381202 -1.7300365 -8.337456 0.59924424 3.9595277 -0.6060766 0.83960295 3.2986755 -1.5975447 5.889356 3.8148923 -0.8217038 6.5266595 1.3095915 0.8166699 5.865294 0.47234666 -4.642012 0.9112204 0.6132083 -2.761043 2.0374136 -3.7873027 -7.248697 -1.9704499 -6.4335957 2.078593 5.0222006 -0.43047458 0.26311648 -2.0705848 0.7432909 8.207214 0.2153314 -1.8843307 -1.841716 0.6713313 -2.6724322 -0.38878444 0.31146038 -0.9005817 0.34780627 -2.6970432 -3.5620775 0.68124187 -1.5082192 -4.1307726 3.5304313 0.15693489 -5.170518 2.7180276 3.3291306 5.6699305 3.5235348 -1.709813 -4.8785524 0.43858385 4.6635184 -3.0631323 1.688526 -5.46778 -1.6658866 -2.779099 -4.682796 1.7239517 -5.212251 -1.9135208 -1.2112329 2.0443227 1.1827147 2.7302551 2.1421351 -0.9352073 3.0967987 8.129812 7.7977185 -4.937951 1.7330987 4.645372 -0.6683599 0.39404196 -6.666502 -5.2814536 -2.6801224 5.5977893 2.859502 -2.0777447 4.7315226 -1.1123502 2.8994133 -1.8921249 3.7212915 -0.04353281 4.7476025 -2.5958724 1.2032969 -4.397285 2.1821337 0.3357296 1.2868282 4.901058	N-benzoylanthranilic acid is an amidobenzoic acid comprising benzoic acid having a benzamido group at the 2-position. It derives from an anthranilic acid. It is a conjugate acid of a N-benzoylanthranilate.
9951956	-3.0156386 5.6804214 3.5641901 -0.6514531 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491925 -9.85235 -4.6197805 -7.0799866 1.8131325 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.540404 -1.3663774 1.1469702 -2.9379935 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.360733 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.485527 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575234 -0.31283566 3.6748881 -1.4741966 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363133 7.9330134 3.0964508 -1.5401484 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112284 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.599884 4.240383 19.136164 -6.9346957 -6.9823737 14.022782 -11.135212 1.7245347 7.4723024 3.354646 -8.94769 3.8204677 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.11566678 6.7783012 2.022514 -1.7408845 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.9268894 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.262736 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139659 3.34362 3.1219788 -5.7398686 5.0520372 5.6644063 6.941477 0.3446012 -12.434986 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347847 0.9374967 0.6401539 1.1638668 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.8830566 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.9872847 -4.9175014 -3.110266 10.607903 3.3706925 4.9934726 -5.549119 15.249858 -1.4909295 3.4862492 -13.641368 -1.9073099 -2.919517 7.5373664 3.6764088	Alpha-D-Galp-(1->4)-beta-D-GlcpNAc is an amino disaccharide composed of D-galactose and 2-acetamido-2-deoxy-beta-D-glucopyranosyl residues in (alpha-1->4) linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-galactose.
23665888	-0.7655516 3.3630297 -2.434672 -0.930852 -3.2648773 -4.0343356 -2.6108806 1.962392 -0.77600664 1.6860783 5.84913 -3.560199 -0.2758111 4.978497 2.3695931 -4.0907845 2.3727152 1.1357424 -7.766517 2.6057565 -4.0078516 -3.6693642 -0.8667108 -1.8359348 -0.7815813 -1.7655363 -1.3987406 4.298483 -2.59998 -4.1107144 -2.5727456 -1.3252584 1.2165972 3.668961 1.8677659 3.201754 -0.29927826 1.457461 -0.7267169 -0.6385316 -1.3505917 1.0717477 3.626491 -3.082477 -2.892733 -0.89466554 4.9733167 -2.879504 -2.5975282 0.96256304 5.5307565 -0.1478946 2.6569412 4.0024858 -2.9227543 3.55292 -3.8520248 -2.8487127 -3.479292 -0.5013122 0.9471889 1.3183309 -2.3764355 0.64862674 -4.1853075 1.8928876 1.9494698 3.4232016 -1.479042 2.1379404 0.5366452 1.2764235 -2.0067558 -1.0719652 -0.31278038 -2.5455158 -3.3983397 6.1253934 5.778273 7.281863 1.1098408 -3.5277648 -0.26268137 2.7212038 -0.9420922 -1.940362 -1.1096674 -1.8813081 5.951287 -2.0417004 0.28377438 -3.7476528 -3.5921555 0.42939016 -1.1498538 2.7792869 3.285456 -0.8307745 -4.534291 0.4101799 -2.8747807 -4.162507 -4.8208423 -0.58057225 3.5285206 0.31796974 -1.1922174 -4.272093 0.21134108 1.8020031 -5.313417 -1.1019542 -0.5043653 -2.7027485 4.2391148 -0.14995158 1.9694602 -1.641412 0.44243622 6.051291 2.0964377 -1.3229576 -4.673982 -2.3765695 5.5253124 -4.0009627 4.998964 1.9406778 1.1737573 1.6338708 3.601554 -0.9863596 -4.7227645 0.5636127 5.562618 2.5420647 2.485283 -2.970162 1.4422135 5.4886727 -2.557405 -0.39512694 -1.0739226 2.6430604 6.816532 -2.3120878 -4.910949 2.2730258 -1.421908 -1.7382957 5.768683 -4.385415 -7.5570793 -0.13909192 -0.6835643 -1.0621533 2.9200916 -1.0205915 -0.9792279 -4.2949944 0.5756527 1.2825431 -4.361245 0.78244525 1.7452497 -3.1051247 6.978167 1.8564805 -4.3153253 -2.9515882 0.8176065 0.87441164 3.4732056 -1.4467856 1.2936035 -2.097917 3.4933028 1.8794351 -1.1209304 1.3071551 2.5677109 1.4528085 -5.773191 -0.830852 1.0371969 1.0548456 -6.091769 4.8196673 -0.21172434 -0.4015714 4.707038 2.5042481 2.2963712 -1.3698844 -2.9112706 -2.832655 5.9205174 -0.87100786 -1.2439717 -0.076680176 -0.18748727 -7.73166 3.1832647 5.3001814 1.5515196 2.945067 1.4185557 -2.429676 4.7369823 3.1452987 -1.2228992 5.40121 0.41173565 0.8440589 5.3098125 -0.7265791 -0.526672 1.2539033 -1.1973555 0.6629624 1.3024708 -5.879669 -3.6288154 -0.8214036 -3.9123082 -2.4944396 4.6892405 -1.642656 1.7179657 -1.845904 1.6293375 6.687757 2.406216 -0.55325174 -0.9819305 -0.6163789 -0.77741396 -0.14324246 -0.0793763 -3.106622 -0.3043757 -5.860473 -6.1150866 0.7482783 -1.8816793 -2.7601871 4.374026 0.9167173 -3.8475852 -1.1087588 1.6933055 3.949968 3.0474129 -0.6959608 -3.1521251 0.2153573 2.7892492 -2.6485682 2.1834104 -4.1265273 -1.0195907 -2.8762443 -3.1034064 3.492726 -3.5172515 -3.1442416 -0.08392829 1.9101133 0.7575151 2.052239 2.870787 -0.9928624 1.2384909 9.595129 6.4829288 -1.5854573 3.3422832 3.5787354 0.41932362 -2.8853295 -7.0129776 -5.7046957 -4.381474 5.5736713 5.083338 -3.8215091 0.93195856 0.56861204 6.080228 1.8261181 4.0536294 -0.7697614 6.740551 -1.1627543 0.43435594 -4.116896 1.3390311 0.22387764 2.2434886 3.84583	Menadione sodium sulfonate is an organic sodium salt that is the monosodium salt of menadione sulfonate. A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted into active vitamin K2, menaquinone, after alkylation in vivo. It contains a menadione sulfonate. It derives from a menadione.
126843475	5.915079 9.68182 0.0932921 -3.9401915 -5.4444847 -18.082937 -3.5325105 1.1271849 8.038044 10.37741 3.6873648 -9.420795 -6.6781435 11.435067 2.871229 1.203207 13.105331 -6.0350733 -21.078339 10.837193 -9.725066 -16.256443 -11.541129 -5.021171 -13.698951 4.9412966 4.3757687 17.439785 -0.4591369 -8.844959 1.1349927 1.7767754 0.24075782 12.623868 20.151724 -0.0319919 -4.3120637 9.338304 -4.2724214 1.7783368 -12.612406 3.1113052 8.813849 -0.3132077 -5.859973 -2.4367645 2.1461554 3.3059895 -2.6686382 16.460865 8.630975 -5.7298436 10.3939705 -1.8417635 11.3805 6.1377378 -2.2819111 10.477527 -2.979934 -1.4590845 8.704686 -11.457777 -1.6757343 14.667103 -8.793936 -2.6513262 4.998944 8.221382 2.5461388 -9.195976 -4.489096 7.531082 -13.007814 3.070288 3.4571571 -9.478917 -13.569665 13.536746 3.2389786 6.3404026 -8.123587 -6.4369626 -3.969134 10.622575 4.751388 -9.773833 9.35899 -2.1180673 14.838969 -6.5128064 4.429789 -1.9764444 -3.2267082 4.2763915 -4.1430407 2.6007652 4.7572503 2.6617427 -3.7881794 -6.2910542 6.056248 -8.160204 -15.725098 -0.26381534 10.970046 7.137156 -10.194769 -6.685509 -5.8291855 10.671024 -12.8386345 4.176946 8.823175 -1.5680892 13.149109 -11.546263 -2.0119915 4.87489 11.98564 11.187828 8.778061 3.3297057 -10.23555 -4.8231506 8.949697 -20.204552 18.518608 9.300806 -13.239714 11.663595 4.4507594 4.4342556 -15.146341 10.141694 20.080847 3.202444 8.70765 2.3845696 16.30812 14.000783 -10.151137 1.1573641 2.9293287 5.55225 13.059321 -8.183433 -11.648723 13.296112 -11.781395 2.3497717 2.9562707 -0.18583244 -11.756215 2.4630854 4.3534956 0.65447944 17.21725 9.338828 16.81537 -6.3642488 -19.622591 1.836754 -10.008042 -4.9816866 -10.270925 -4.324451 24.936329 8.237984 -13.189821 -3.7682471 2.9839678 10.33306 4.767357 2.8916783 -4.603867 -2.3365304 8.595058 17.119274 -5.2157097 1.1684377 -6.322009 5.5168366 -13.360889 1.3568928 5.6118855 -1.17515 0.5166029 -6.614614 5.08738 4.234214 11.892267 10.972504 6.449041 -3.7929556 2.870571 6.854584 8.660841 3.2532063 3.6750379 5.6173677 3.4601817 1.9634818 9.453278 13.874186 7.109921 4.020793 3.506015 0.54394484 3.5621707 10.912703 2.9412892 -2.4165463 -10.601342 -7.734451 -0.51018673 7.427601 -0.26152265 -3.8430731 2.5389175 -4.0100703 1.9476033 -7.8717213 -5.304321 6.4126883 -2.9786055 -12.289673 -11.074633 3.8169346 1.5474836 7.76662 3.6915135 0.81455433 3.2285259 2.023182 0.41535273 5.059688 11.969613 0.55802095 -7.155043 -10.911701 -9.162283 -2.252137 -5.8157935 2.9788842 -0.5900444 -0.09233215 -1.2621354 1.2772135 -4.104328 -7.881554 7.1463237 2.435491 -8.219332 6.000458 4.5354066 12.883926 6.237218 -11.690839 -3.4280875 6.17019 -9.0125475 -1.5923811 -2.0004535 1.265933 -2.975124 -4.601031 5.6450586 -1.6741128 10.127787 -2.1598885 -2.3050182 -1.8004911 -1.4855816 5.7369885 16.1209 7.5536475 -2.1930902 -6.945979 0.5466466 -3.606384 -7.254502 -4.8229985 3.845554 -0.3718795 4.838695 -12.551693 -13.943518 -5.9794126 15.111504 5.376926 5.104587 -6.7481885 22.21666 -0.9041228 -3.8183744 -19.92542 1.9854839 -5.5209465 7.6621714 6.8789153	Cholic acid 24-O-(beta-D-glucuronide) is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of cholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, an O-acyl carbohydrate and a steroid glucosiduronic acid. It derives from a cholic acid. It is a conjugate acid of a cholic acid 24-O-(beta-D-glucuronide)(1-).
126456481	5.809578 5.624769 -2.5438075 -4.560778 -5.6911 -11.006114 -7.614561 -0.107509755 1.4535094 9.864996 8.6547575 -10.240681 -2.6950023 13.164324 3.9456928 -0.9589522 6.2374086 -4.6537333 -11.756552 9.037332 -13.692063 -10.082466 -10.516175 -4.4682636 -11.585215 2.633732 1.2601284 18.685516 -4.3775034 -7.016658 0.62814593 1.1187181 -4.085843 9.043251 13.488786 1.9852885 -3.9876678 5.6713142 -9.528004 0.35498583 -5.2337513 1.1453071 12.067994 0.9614028 -3.666807 -4.2843122 6.377512 -2.5538046 -3.5268579 9.4660845 7.9877915 -3.4205384 8.460577 0.09081389 3.0439093 7.1656594 1.8902973 7.2788644 -3.1846764 -1.7643659 6.54404 -10.523586 -2.1805506 12.490856 -6.0364394 -1.4206152 4.192322 4.7954645 2.9648476 -3.9587016 -4.552714 4.294547 -6.5574737 -1.9541323 2.0774684 -7.0555954 -5.7668853 12.343009 6.0673184 8.187321 -3.582504 -1.9204152 -0.85421795 9.237079 3.9047234 -9.946274 4.3266673 -2.2416708 17.089945 -4.9969053 3.3337803 -3.335569 -4.8434834 3.030806 -2.4620092 8.297947 0.3592912 1.1339483 -5.771878 0.8636727 -1.13036 -8.183617 -10.491348 0.6956473 5.0150523 3.1970284 -10.951093 -8.743593 -5.9400125 8.588958 -13.571186 0.19638765 2.8854547 -0.37332857 6.961301 -5.2845826 -0.5975435 1.2435025 6.02707 11.906331 7.0342984 4.2842755 -5.872691 -4.019793 8.813706 -13.339298 13.446957 6.5675006 -5.718374 8.528383 8.265914 -0.024622664 -9.943277 2.9845183 7.678583 1.4323891 7.0735784 3.7219884 11.001391 6.396448 -10.150639 0.9797983 0.3173159 5.2403398 4.2785535 -8.018379 -6.2325115 6.347811 -5.0854774 0.5468199 -3.2130506 -5.726195 -6.447357 1.5557407 6.2271624 -2.409472 5.359956 5.187074 7.5684915 -2.610475 -7.6450014 2.3017519 -8.180313 -4.8229256 -11.491273 -2.9744847 9.238507 0.9124104 -5.949553 -1.5284059 0.8581246 7.35585 1.4594626 2.1911273 -3.8145976 -3.3752098 3.4002864 13.597488 -4.9013996 -2.7643285 -2.1339831 10.9581 -7.825014 0.49102402 7.3014026 2.2346835 -0.9364526 1.5670458 5.380514 6.7780924 8.525518 10.889254 6.1974516 -6.4572525 2.5516102 -0.4743485 8.279588 2.1227279 2.0908446 3.1796339 2.821055 -1.9662093 10.744335 10.21003 6.6128783 7.119471 2.4797192 0.12663679 3.0387778 7.7741833 -0.65438545 -4.275123 -8.408023 -5.2262397 0.4970344 4.591859 1.2329854 -4.682191 -1.7639624 -0.5386801 3.3798573 -6.8073483 -5.75659 1.1234735 -1.1552937 -9.033595 -4.4883885 3.4636528 -1.0039643 9.477953 0.024297416 2.2159338 4.9487925 -1.6962233 5.7732606 1.8209319 6.5550833 1.1216381 -1.9564253 -9.034023 -6.0916786 -1.9866576 -1.9968675 1.2066991 -4.093107 1.9843745 0.22443114 3.3499222 -3.791227 -5.8990993 3.361721 3.0727139 -0.32104713 4.003044 -2.159559 6.9550962 6.658713 -5.2190504 1.3419317 4.0341825 -5.1230483 2.059892 -4.326831 1.3625884 -4.770291 -3.8972547 1.7891798 -1.2088823 6.2600446 -0.60227907 -1.0937884 -4.3261 -6.1406355 9.42261 12.86689 -2.2586653 0.19962437 -3.2796326 0.8745042 -8.527722 -11.957066 -3.2156506 -1.2828602 4.248015 7.0711565 -9.749472 -10.847541 -2.1052115 13.197195 4.979552 6.769424 -1.0325708 16.111752 -4.8388534 -5.071288 -14.370686 -1.5329647 -2.8707864 3.252789 5.5721083	(24S)-hydroxycholesterol 3-sulfate(1-) is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of (24S)-hydroxycholesterol 3-sulfate. It is a conjugate base of a (24S)-hydroxycholesterol 3-sulfate.
23674747	-0.1450206 4.9414215 -2.6625812 -3.8923557 -0.9476931 -4.30747 -7.9681764 3.215951 -2.188975 0.35015634 6.6075325 -7.480427 0.72239816 9.027252 1.2902284 -2.8128653 3.2180588 0.88170576 -9.349406 4.6692476 -4.5806947 -3.1297393 -0.5030046 -6.362613 0.87518436 -0.84221923 -1.0091789 6.2248206 -2.970251 -5.5888042 -1.2025288 -3.3154354 3.2654257 4.8947144 0.86164284 6.269498 2.6412876 1.7368671 0.5798511 1.6455965 -2.7526712 0.7378585 1.8562167 -4.913872 -1.2272251 -0.15403192 7.1192384 -5.090151 -0.33528185 1.6781579 7.9092307 0.20229688 3.6833467 5.145948 -1.2181242 -0.18248838 -2.435313 -6.260894 -4.909923 -0.24355878 -0.2002156 -1.7961202 -1.874651 1.8754565 -0.8494475 2.0904248 0.63626236 2.2532525 -2.207271 3.275775 3.1353319 0.1903153 -1.6686399 -2.0535965 -3.405383 -1.6969619 -3.0233574 5.05458 7.5304947 6.890733 1.1764687 -4.8595843 1.2060674 1.4338982 -0.7503838 -1.4233463 -0.054422628 1.0346913 7.7170763 -3.3605998 -3.0919814 -4.2456956 0.5979726 0.5867344 -0.12106828 3.8107975 0.5719538 0.7440055 -5.1899157 1.44205 -0.5154643 -5.372038 -5.844724 -1.4522079 0.9274487 0.2944531 0.9668624 -2.560429 -0.09152967 3.0338233 -2.120766 -3.0171132 -4.1524906 -3.52032 5.8821735 -2.322709 2.958357 1.5181642 1.7355919 5.088521 3.1522074 -3.807387 -4.0404377 -1.4760783 4.67085 -4.387638 6.023878 5.0003266 0.70060396 1.6377461 5.7420177 0.26834288 -8.82576 3.2616246 7.8056235 4.1503515 0.54265517 -1.588448 4.696119 5.8307214 -0.514222 -1.2481287 -2.2546575 2.374853 8.591542 -6.782493 -2.5087867 4.2443166 -3.0353851 -0.075726375 5.72916 -3.1449335 -10.258246 0.30152315 -1.0686285 -1.1537873 4.526923 0.81398654 0.06379638 -5.1908274 -2.5776863 -0.24087012 -5.562526 -2.439173 6.1519065 -5.9126945 10.194981 4.403995 -3.9560215 -0.791391 0.30131423 0.57136446 6.658712 -1.2255425 2.2413254 -2.2337751 4.379768 1.2151785 -2.3464134 0.5042679 6.2765985 0.049679555 -4.9134135 -1.8355131 2.0362644 -1.672363 -7.1530156 5.080735 -1.19576 0.87559384 7.6722627 0.35179922 -0.56441396 -0.7339728 -4.760951 -1.9566525 1.074506 -2.6574821 -1.0989488 -1.5604724 0.66705537 -7.5756016 -0.5322565 2.312829 -0.7990558 2.0947535 1.3345761 -3.0182917 5.8543305 2.4187856 -2.0802846 5.9848385 3.8166173 3.406665 5.38391 0.7501138 -2.9036882 2.118409 -1.670508 -1.7194248 2.6293466 -7.4461913 -7.31681 -1.8955895 -6.643552 0.5444311 6.371668 -5.634209 1.6091189 -4.565739 2.662088 8.43335 2.1033714 -2.7496276 -1.3341832 -0.8634728 -0.37427762 0.3024776 0.3116853 0.57458454 0.9528656 -6.346113 -4.3538756 1.2216467 -0.10784817 -3.090898 6.902423 2.6073458 -4.8417335 1.1264414 3.1472802 5.2904634 5.1117992 -1.5817652 -4.8319626 -1.818698 4.0756063 -2.060177 1.3575176 -7.915681 0.89488584 -2.082419 -5.2150736 3.166695 -6.390544 -0.068381384 -1.5611526 0.83571094 1.1289344 3.5020046 3.9080257 -2.340512 2.1292002 8.69609 8.132161 -4.0469494 3.7846289 4.609665 -1.0145813 -1.0513201 -6.744682 -4.746116 -3.9409773 5.333665 2.948708 -0.5380493 3.0496016 -0.5242471 2.6499155 0.139479 2.9349217 2.5475752 5.7218366 -5.2729244 3.7148602 -3.6304147 0.77236176 2.3080492 1.0072716 3.6109445	Karetazan-potassium is a potassium salt resulting from the reaction of equimolar amounts of karetazan and potassium hydroxide. It is used as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It contains a karetazan(1-).
45480562	-3.0468776 8.075114 1.9859029 -4.390515 -3.241243 -21.646105 2.0058348 0.34682277 8.952877 3.7809963 2.2439284 -6.426086 -6.6710224 2.4548254 3.4017682 -3.6533718 4.0110903 -8.266254 -22.384016 10.6140175 -7.4169493 -16.279894 -10.367395 -6.9415946 -9.523624 0.89530796 5.1900854 7.6001797 0.18795608 -7.415683 3.1852503 -3.549702 2.3536773 10.997252 15.322049 3.3343825 -4.5165653 9.590134 3.508176 4.1492543 -8.861512 5.986698 -2.6370933 -0.8046025 -5.5236 -1.2554502 -0.3241555 6.732993 -2.180499 20.30646 9.7696905 -1.7120508 8.13168 4.4107966 15.786891 0.59057486 -1.49482 9.821936 -3.3853204 -3.1926966 4.35493 -8.071457 4.1536775 7.4450965 -9.842667 3.425058 8.53141 4.5090804 -0.072039194 -4.614058 1.7425816 7.2993164 -13.282011 2.2056105 -2.0940008 -6.2866616 -19.15546 8.754847 0.9866733 6.2312255 -12.783921 -8.244934 -5.9795327 6.7323685 7.0031996 -5.9062605 6.077473 3.6173637 10.828701 -2.2589664 -2.375914 -0.8752993 -1.7571378 7.5483494 -2.9375613 -2.1002965 8.90586 2.048212 -2.2117755 -3.9120324 9.345643 -2.1489494 -13.921322 -2.9198885 7.5926733 1.1546811 -5.628329 -0.44003218 -0.017625183 6.7330413 -8.02252 1.4314326 -0.21030541 -0.42831337 12.471139 -9.218971 -2.8608367 9.341026 9.80396 9.845843 6.699415 2.8118517 -9.153957 -4.4993815 7.724832 -18.445587 19.512873 11.402479 -11.067517 8.215746 4.2073245 5.823677 -15.0805435 16.970068 20.891289 2.8581073 2.5263343 -2.4751847 20.351479 12.186581 -6.434333 -2.745568 1.7903122 6.7347455 21.43721 -13.607883 -6.802892 14.508966 -12.079055 0.17970291 5.98672 2.8925562 -11.338829 5.024882 2.2697504 2.9496987 18.008053 8.993623 19.44854 -6.0774097 -20.400127 1.4017252 -8.265668 -3.8245716 4.506714 -5.408829 28.067923 9.680743 -13.808822 -0.03321477 5.718937 13.259986 7.9511356 1.0119227 -4.108061 -1.7297649 16.073421 17.783384 -7.4207664 -6.7687297 -6.1092467 0.76402634 -12.431746 2.9687545 2.5523808 -1.6382309 -0.66888285 -4.8606753 4.3512363 1.9666798 9.4617815 6.9471393 4.9055805 2.7341466 1.4788841 4.6405616 5.883043 2.569355 2.481914 1.5626516 -1.7088168 -1.9376959 4.990511 14.20782 2.8480754 -0.8845965 2.863859 3.1454213 2.4577658 8.742921 3.7127607 -3.2592583 -5.6746507 -2.957126 -1.6920887 9.988585 -5.387833 -1.1124866 6.310478 -2.9386895 -1.6264573 1.5007155 -4.483738 9.334312 -6.8351088 -6.885444 -8.688833 5.7024007 0.4332903 7.2861347 0.84596586 4.454785 -1.988083 -0.1290298 0.7152517 3.3249388 8.791821 -0.89507174 -13.047674 -5.4169693 -1.9498867 1.3947852 -1.1431426 -2.1807678 7.273538 -1.0394392 1.1012748 -5.9495645 -5.5371213 -2.0395622 6.9101357 3.8239524 -5.9669976 6.886779 3.276057 6.6493897 2.1611316 -11.974745 -3.0746932 4.218463 -4.562798 -7.8464475 0.9304282 -0.9274624 0.38239607 -1.5122148 6.0265055 6.7530046 11.565291 -4.681912 0.6003262 -0.5800239 2.0757189 4.0342393 15.018195 9.446649 -2.861046 -5.736292 4.634743 5.206156 -3.9415693 -0.47405154 3.1018648 2.6849532 10.64435 -8.21219 -4.4085927 -2.5520058 11.272862 2.3013117 10.447111 -7.1451397 17.274729 -4.763837 0.68463457 -18.078974 -3.4595792 -4.5364676 9.3001585 4.129243	L-Thr-(N->6)-alpha-D-Galp6d3OAc-(1->3)-beta-D-GalpNAc is an L-threonine derivative in which L-threonine is linked via its nitrogen to C-6 of the non-reducing-end galactose residue of 3-O-acetyl-alpha-D-galacto-hexodialdo-1,5-pyranosyl-(1->3)-N-acetyl-acetamido-2-deoxy-beta-D-galactosamine; an important threonine-containing epitope of the Proteus penneri O-specific polysaccharide. It has a role as an epitope. It is an amino disaccharide and a L-threonine derivative.
15560610	2.420502 5.56631 2.4955907 -7.5521994 1.3064728 -5.640797 -3.091071 5.856658 -4.7176104 3.3760774 5.649971 -8.010653 0.15325806 -3.988448 -2.3427377 -3.6249003 -1.3418303 5.1105266 -10.025219 -0.2710933 -5.7761827 -3.7847164 0.23313345 -12.591634 -2.509647 6.5519133 0.7062355 7.445194 -5.790892 -5.501563 1.6297563 -5.676917 -2.1300466 5.6442776 6.708843 5.8293586 -5.2748485 14.202915 -2.2787693 6.828502 -3.1090317 -7.7291164 -1.0260173 -2.9808655 -9.415536 -0.42970437 -2.9548223 4.738721 -0.8216862 8.186489 7.170117 4.1056833 5.612374 5.155572 4.831984 -6.773464 2.6122737 -0.6500463 0.07750012 -3.26965 -1.9407232 -11.382772 2.238782 12.568742 5.685392 0.36225402 0.35003677 -1.8601584 3.5240912 -0.7474429 -0.6998713 -1.0477988 -4.673005 6.043939 -2.8274937 0.14783229 -1.728889 6.506229 1.4308532 2.08556 -7.3425565 -2.1250677 0.5836553 6.6088777 2.9257665 -0.74630564 4.7086673 4.7437816 13.302064 -5.808118 2.587142 5.8066726 4.554404 -0.92448145 1.3476106 -0.3828553 1.9185529 -0.1976307 5.342213 7.0201426 5.890512 4.1366234 -5.375721 -1.5404685 -8.6572485 4.4313107 1.0297909 2.464408 2.9155583 8.63394 -4.1676793 4.5694823 -7.933929 -1.8984377 2.1380346 -0.94518757 -2.4477339 4.3666587 5.9394784 8.661163 10.953761 4.0768247 -8.076722 -1.3099912 3.5345182 -13.648823 7.03426 10.807174 1.3465228 6.2917557 11.062303 -6.028575 -4.3984613 5.081891 8.025024 -1.9224184 3.7809632 3.5520954 14.314722 -0.19782576 -7.981175 0.8467636 -0.20417379 5.0194807 12.385994 -15.731644 -4.9229093 11.214214 -8.241728 2.4081767 3.980066 0.4720266 -7.2912474 3.003368 -5.345655 4.1308603 7.4293885 11.35391 15.507221 -1.128636 -10.673694 1.5785334 -6.000166 -7.653373 7.84448 1.0681752 8.167713 8.586113 -5.347233 8.123591 4.930258 9.277605 -0.97768265 0.33012572 -3.150241 -0.42626196 14.481907 6.501835 -12.571794 -13.314683 0.85756004 0.8861941 -5.918 2.0633962 7.211525 4.3382025 -1.4847002 1.4766033 5.435006 8.816114 2.533924 12.985632 -2.9800467 0.16851658 -0.45810032 1.0987636 1.7086258 7.419641 4.711224 1.746593 -6.7800922 -1.2769481 3.6379192 4.66068 2.2084832 -7.8044896 0.38112015 0.43155742 -0.2130219 1.8924799 -3.6329865 -1.0085045 5.1294737 -8.861159 -0.52593076 -0.22117276 -7.3933854 -1.968471 9.736802 -4.0513268 -3.290354 6.064865 -4.897434 6.0623307 -18.693933 1.7833744 -5.0426335 1.9558543 -6.673108 7.1366835 0.80288434 2.5727932 -5.4176307 -5.537221 1.2239243 0.5061387 11.931092 0.7833104 -5.617568 0.37089485 -0.58884895 -3.1207244 3.9601603 -3.0118146 5.1646194 3.396137 1.8925536 -2.396615 -3.647823 7.558354 6.3777356 -0.3801498 -1.5493205 1.3820703 1.5727698 -3.9979641 6.08917 -8.341284 -6.563351 -3.3421865 1.659742 -6.42826 0.40326947 -4.7416215 5.9761367 -0.4970343 0.41903898 -6.640874 7.8490515 -3.9924512 -4.481302 -3.4833505 0.77341175 2.2702858 2.722955 12.340244 -4.689639 -5.798408 7.396086 -3.4404879 -5.279894 -1.1681083 -2.8651733 -2.4236486 9.755445 3.2710516 1.7907101 -1.0044401 7.03388 5.3401275 8.734506 2.0778894 7.9974027 -1.0261207 3.897926 -9.018882 4.800812 -1.08836 4.974996 6.0579715	1-stearoyl-sn-glycerol is a 1-acyl-sn-glycerol that has octadecanoyl (stearoyl) as the 1-acyl group. It has a role as a plant metabolite. It is a 1-acyl-sn-glycerol and a 1-monostearoylglycerol. It is an enantiomer of a 3-stearoyl-sn-glycerol.
5460847	-1.4768606 3.376973 -0.688185 -1.6191369 0.6115975 -5.914342 -3.260707 2.2500675 -2.8763683 0.8545461 2.930532 -3.7015448 1.4584959 3.1354804 1.1353126 -1.9469442 -0.06105259 1.39174 -6.2642703 3.7959046 -4.94587 -2.70673 -1.392256 -4.1101227 -0.27578032 0.31434727 -0.3579629 3.223598 -2.1745837 -3.465458 -2.3285894 -2.5894468 2.4833236 0.62847984 1.0893312 2.118815 1.1342077 2.659281 -0.49892634 3.6118753 -1.473612 -0.051831782 0.86641043 -1.6853902 -2.6649568 -0.833101 3.1451247 -0.24048053 -1.7692509 1.9692507 4.324513 0.76343393 1.7964514 2.2535405 -0.3419031 -2.1648862 -0.5719353 -3.8447213 -3.6811614 -0.6085052 -2.347099 0.24717832 1.1536534 1.1868222 -2.3801522 3.2281477 -1.2970227 0.38908648 -0.6283013 0.8921666 0.08230985 3.831172 -2.3720903 -1.1471368 -2.3624542 0.102494754 -2.519457 1.7463789 1.7263801 6.143081 0.26726782 -1.6428816 0.44817966 0.8809382 -1.281229 -0.5785493 2.5766573 0.29565972 2.0605443 0.24440674 -1.1125588 -1.3007314 -1.695728 0.8958074 -0.8703066 1.3213787 -0.64410657 -0.048105136 -6.081968 -0.53154606 -0.75483865 -0.72143054 -3.7174487 -2.9936037 1.8836457 -1.4154629 2.7006745 -3.6127048 0.18075274 0.737566 0.120292604 -4.9639645 -3.671438 -0.4280735 4.6444025 -2.9911876 5.3161874 0.6594508 2.2215228 4.4266753 1.64604 -1.4836295 -5.072662 0.12825766 4.530042 -4.0982985 3.1898422 4.656773 1.6625731 0.8498976 7.041462 -0.5208527 -5.167987 1.9819026 5.334634 1.8773983 -1.601267 -4.866385 2.8087888 3.51863 -1.9429492 0.0806066 0.8227209 4.6208463 7.9503407 -4.4814215 -0.100373045 1.2303123 -4.284606 2.3373656 5.049283 -1.1220946 -9.022729 0.009477839 -0.7384063 0.07480347 4.330826 0.049532086 1.2668257 -4.639511 -1.611318 1.3628987 -1.650744 -5.0619416 3.085397 -5.3989716 5.83266 2.1375513 -1.3284792 -1.0828228 -2.52799 0.35053533 3.2323532 -1.4437349 2.3985834 -2.8687408 3.8909307 0.73658574 -3.0872889 -4.4938545 7.8035097 -0.9943166 -3.0614276 -0.99543595 4.478725 -0.6044191 -5.1875095 2.1994824 -0.10467918 0.77652454 7.1039495 1.3695194 0.05364822 -2.5101032 -5.1381207 0.8890337 2.2242851 0.25911918 -1.3107262 -2.7443547 -0.9930887 -7.148199 2.3629925 0.60966545 0.18644291 0.743589 2.0890281 -0.527902 4.996357 2.966637 -0.92714995 4.818818 0.34520268 0.5763682 4.2913365 0.8669878 -3.6246943 1.6182257 -0.44848245 -1.7642245 0.49199185 -3.223919 -3.4980536 -1.1736361 -7.372925 0.14930063 1.7694614 -2.6864843 -0.24085985 -0.70216703 0.025860682 5.4819784 0.42062414 -1.8504153 -0.39934328 -0.49844784 0.82601506 -0.66696393 1.5477114 0.10142905 2.5813916 -3.2838228 -2.369048 -0.9573889 0.5206323 -2.9844651 0.8532362 1.0410725 -2.430034 2.920526 2.2434797 4.321527 0.45613366 0.58674634 -4.602902 0.8239265 3.8722768 -5.975708 1.8999457 -3.0321884 -0.27928594 -2.4540656 -3.0140233 1.5295359 -3.1552124 -0.016104907 0.7058431 1.3796849 1.9289868 0.8473312 0.2514658 -0.153983 1.9228774 6.9570456 7.3213415 -2.9440374 3.9756434 2.420028 -1.8075744 -2.4538426 -3.7487533 -5.5912523 -4.9741974 3.679858 3.6026716 -3.567451 3.0617716 0.31281662 3.705683 -1.7719023 4.8883877 1.6497934 4.4339075 -3.0528011 0.5753083 -1.8655887 0.2891043 1.025691 2.104289 2.4809203	D-tryptophanate is the D-enantiomer of tryptophanate. It has a role as a bacterial metabolite. It is a conjugate base of a D-tryptophan. It is an enantiomer of a L-tryptophanate.
4654	-0.99388796 3.2407153 -2.201566 -2.2865825 1.3867364 -4.9276514 -3.554321 2.4627018 -3.3240166 1.1966403 2.8893745 -5.2179055 0.20186938 3.131867 -0.5997852 -1.6690859 0.06079799 -0.14129059 -6.1748013 3.4159565 -4.8012543 -2.6191611 -1.2297652 -4.5875463 0.06990811 0.39085966 0.33094767 1.8694925 -1.218251 -2.387979 -0.37293082 -0.9061773 2.1731477 2.1075046 -0.3922535 2.398364 2.2163343 1.6817896 0.107628316 1.5389602 -2.324366 1.0429252 1.2170985 -2.4043205 -3.8348808 -1.5014579 2.3197103 -1.1832023 -1.5012479 2.106176 3.1533415 2.1139908 0.46827483 2.116522 -0.9644351 -0.10298023 -0.17352417 -2.9454978 -1.5943928 -0.94322324 -1.1871719 -0.8354747 1.313038 2.1047916 -1.8671126 2.6961744 0.9898681 0.08161852 -0.48056343 2.2022166 0.16700637 2.521319 -1.0535239 0.25169683 -1.9922811 -0.84244347 -0.6649075 2.414051 2.8512878 3.6211293 -0.024898648 -2.4553392 0.33485037 0.0030186623 0.92744887 -2.0966206 0.7860808 1.1632969 4.2225614 -0.73458475 -1.7859577 -3.6365094 -0.44760552 0.44839448 -0.01283104 0.85373306 0.51907986 -0.81917626 -4.990793 0.76645064 0.6216198 -0.7103263 -2.6102657 -2.6761527 1.0951748 0.8929895 0.196722 -0.27727872 -0.08636526 0.85525274 -1.7583548 -2.720313 -2.5891147 -1.3845131 1.6944671 -2.524532 3.053533 2.0763028 0.93693095 3.0542343 0.5115588 -1.0524064 -4.5187097 -0.5005103 2.7306182 -2.4193234 3.2400331 5.0243716 0.13147248 -0.6297465 5.415212 0.9707565 -4.293236 1.4304357 4.6691074 1.3496466 -1.6484314 -1.809906 3.2410595 0.32914743 -0.59834033 0.92724115 1.2781231 3.1030526 6.5304785 -5.983434 -1.8042897 1.8982972 -3.7317998 1.9572827 4.2670746 -3.4572895 -5.1410785 1.2349626 -1.379697 0.61003566 4.4067855 2.0379488 0.8471732 -2.981173 -1.6013358 -0.63988626 -1.1270934 -2.7358377 1.9991666 -3.4345226 7.669526 0.99625826 -1.1717595 -0.87491226 -0.9515561 -0.13727832 4.552638 -0.58066547 1.9488537 -2.5752974 6.2940974 0.19064699 -4.779953 -2.6883602 5.9368987 -0.7833903 -4.2723045 -1.0132797 4.941741 2.0374103 -4.1550617 0.011673607 1.1933539 1.3271728 6.1353707 0.60352194 0.35019785 -3.6570501 -2.5093548 -0.4574607 1.1825774 1.1219801 0.00073347986 -0.9020216 -1.298662 -4.014365 0.15304598 0.5662239 0.56228584 0.53278935 0.62206805 -0.8406289 4.4670835 2.097721 -0.17211594 3.8024628 1.277252 1.340359 3.8236742 1.440346 -3.6579297 0.98132485 0.24125269 -1.7736061 0.43791178 -3.163004 -4.846256 0.038081378 -5.914294 0.67603236 0.9673536 -0.2697686 -1.1367793 0.29205927 1.149893 6.45625 -0.4976531 -2.5224235 -0.5518468 1.2143588 -0.18145823 1.1387439 0.7017743 -0.6113913 0.6927932 -1.7635503 -1.3888297 1.9059229 0.020778999 -3.0518432 1.357751 0.078210875 -3.712849 1.0046954 2.4332373 4.0287066 1.1036866 0.5760238 -3.6579192 0.18299332 3.3983808 -3.6025145 1.0406138 -2.6051455 -1.2791297 -2.310168 -1.7093564 1.9334044 -2.7315068 -0.9310851 1.4306768 0.2801597 1.4459112 0.504075 0.24921069 0.22704704 1.1674006 3.7254078 6.811669 -2.4784236 0.68153685 2.3451927 -0.82642365 -0.72183406 -4.7240796 -3.4250343 -1.9100137 3.8855875 3.1319683 -1.7258328 2.0867958 -0.33963484 2.6464734 -0.49251544 3.742523 -0.2784787 4.4026427 -2.1281712 0.13073823 -3.864411 1.2144682 1.0447636 1.6250533 3.1856437	4-fluorophenylalanine is a phenylalanine derivative in which the hydrogen at position 4 on the benzene ring is replaced by a fluoro group. It is a phenylalanine derivative, a non-proteinogenic alpha-amino acid and a member of monofluorobenzenes.
44224029	-0.52636516 5.141152 -2.2794266 0.5286489 -2.1170697 -8.886578 -4.597059 0.031643987 4.8101115 1.6822687 4.880967 -7.1962323 -3.1142914 14.396517 4.5531497 -1.3159153 8.318729 -1.0158855 -14.855458 6.9091873 -3.183712 -8.124373 -3.8552785 -3.429393 -2.9901187 1.0976646 -0.48886877 10.278255 0.090316504 -2.6576579 1.8300221 -1.926029 5.5294256 6.3020263 7.3964825 1.2466798 -0.5976396 3.6459594 0.46263996 -3.5156224 -3.7193525 2.208168 -0.5275247 -5.039161 2.2902682 -4.7104 5.475363 -3.9885116 1.5761044 7.8721857 6.055168 -2.6566033 5.431644 3.8396144 3.128686 3.4343948 -5.876653 -1.4915037 -3.2549634 -1.1602937 -0.7324388 -3.2246692 -4.2685924 4.5398364 -1.0907435 -1.7090788 3.589958 6.2544737 0.3407209 -0.15313064 2.1909716 -1.3680186 -1.3033603 0.34129062 1.3431641 -4.6861224 -9.270665 13.503369 7.326171 6.7972875 -3.551242 -5.9340906 -0.1923296 2.0997522 2.27579 -2.4859903 -0.1294243 -3.8584888 10.816579 -5.7249494 -0.33976042 -2.7617476 -1.6026832 -0.21572466 -0.6365192 1.0576324 2.896109 1.2422863 -0.7499055 -2.0111725 1.9261534 -8.824878 -9.484975 -1.5328327 7.346412 3.6625881 -0.23706946 -3.1590865 1.1253835 0.8440798 -5.410759 1.5346218 0.28688776 -0.69090295 10.008658 -5.6294894 -1.7198479 -0.999679 7.615454 7.3014054 6.1984253 1.4100733 -6.0862503 -3.8930302 7.811255 -11.551584 10.092573 4.774019 -7.8268523 6.5068793 2.6755872 3.3636465 -9.849669 5.7919993 15.816528 5.0924983 2.3773766 -0.4995582 4.678771 12.12667 -3.753946 -2.818174 -0.6911055 6.513992 9.3596325 -2.7784204 -3.4893477 4.2126145 -7.58946 -1.113124 5.6192703 -0.73200035 -13.191866 2.8149152 -2.8233933 0.73006606 9.531481 1.7321527 3.239164 -7.2605505 -8.2118635 2.870983 -3.4413679 -4.0017796 6.122453 -4.3227835 13.276945 6.2017875 -4.9789224 -4.2735 0.30118644 5.514812 6.128679 -1.9551531 -1.5209734 0.18686423 3.5481822 4.3278365 -0.9109787 4.7374606 -0.47856516 0.23558947 -8.720039 -3.384756 2.143728 -3.03821 -2.6946757 1.0619086 3.2499244 0.7453816 2.6069798 1.3356316 2.0813112 2.3085542 -4.064173 1.1570003 3.5327609 -2.3785124 -0.43833095 0.40062672 2.8078053 -5.3541822 2.4771812 6.546806 2.528881 0.9705519 -1.0667596 -2.2325883 2.8280563 3.1823654 -0.692129 3.1254282 -1.1136026 -2.6541028 1.1930599 3.877265 1.6702876 2.711479 -1.5294998 -2.3634796 2.1512463 -7.684118 -3.578119 1.7523754 -4.420219 -5.782894 2.8448567 -3.8997996 2.7777886 -3.217331 5.3467894 4.988217 5.147059 0.12385918 -2.7686555 -0.24468026 2.0114937 0.69795156 -3.0400703 -5.1972866 -1.899313 -9.122146 -8.190879 -0.057359464 2.9228723 -0.667004 4.6104293 -0.3228134 -2.573893 -3.0604188 2.8593514 5.45491 2.2656791 2.7927756 -1.4021703 2.2467713 4.539009 -8.290433 -0.37203068 -3.4789064 -3.4376187 -4.9616756 -2.8568468 3.444832 -7.1613746 -0.80677295 0.1064685 0.5596346 3.6592972 4.8714924 3.7074952 -4.0851097 0.5780366 8.8577795 11.10294 1.7174454 3.8912675 1.7470988 1.4153612 -1.5832546 -11.534237 -5.4533415 -5.209838 6.449234 6.376129 -7.1105623 -2.0007164 -1.5927284 10.004191 2.6293063 0.11285222 -1.4421741 11.940261 -1.6490564 2.3180265 -8.11063 2.4759245 -3.8677795 2.2358932 6.458719	Aflatoxin B1 8,9-dihydrodiol is an aflatoxin B1 compound formed via enzymic epoxidation of aflatoxin B1 followed by non-enzymic hydrolysis. It derives from an aflatoxin B1.
1923	-1.4459084 3.380661 -1.1277187 -1.9214468 1.758797 -4.5563917 -4.6411715 2.6242363 -2.1111372 2.2066102 3.3657393 -3.6363056 0.6136531 4.4604025 3.5619118 -0.74060434 0.887908 0.6140263 -5.7740617 1.9492484 -3.434475 -0.8610859 -0.4046833 -2.6929662 0.17597666 -0.82329327 -1.4834644 3.767539 -0.6761123 -2.6246862 -0.35962716 -0.10257989 1.7671412 0.9486164 0.003996752 1.8236756 2.0423803 1.1848668 0.9061017 -0.78208345 -1.5978637 1.4051359 1.062408 -1.9939698 -1.7486613 -1.7118896 5.0419645 -1.9830201 -0.07026013 2.1782436 4.105886 0.12619236 1.8184931 1.740269 -1.7677441 -0.6329595 -2.433938 -2.801986 -2.964652 -0.23884228 -0.96987784 -0.44897866 0.23230727 0.20047912 -1.4910088 0.47383776 -0.9836336 0.10246189 -1.2693254 2.2947502 0.0077062547 0.7891462 -1.1916829 0.5281296 -1.1878015 -0.35337096 -2.691949 3.7097518 3.0239673 3.51286 1.7806467 -1.4530016 1.461335 -0.08832703 -1.8565441 -0.35176724 1.2491007 -2.1203146 3.9827113 -1.7384578 -0.85341823 -4.688503 -0.09857695 0.17076914 0.7357728 0.5364573 -1.0878288 0.4255519 -4.028466 -0.41626114 -2.3177102 -2.1225142 -2.8626497 -1.3266468 2.4486384 0.44423002 0.3256112 -2.32329 1.2023928 0.32239217 -1.7582381 -2.5617523 -2.4603937 -1.8302054 4.274021 -2.1634872 2.4214883 0.7720246 1.520768 2.873691 1.1569934 -0.6351853 -4.317885 -1.0608891 5.180935 -3.0623283 3.0959797 2.864858 0.11003228 0.49295512 2.0837512 0.945066 -4.194233 0.18329994 4.297401 2.7610981 -1.7390276 -4.0118103 0.73257 3.6004496 -0.70509183 -0.07675403 0.24772955 3.1880212 5.650675 -3.599729 -0.96532226 0.9045812 -4.7379427 0.74481446 6.2948923 -3.242831 -7.791323 1.4362938 -1.6597257 -0.09658919 1.8530833 -0.044091657 0.18350127 -4.7243104 0.5328188 -0.5409249 -2.8550155 -1.528543 3.0446556 -2.2362955 6.724639 2.0370977 -0.8703599 -2.8099577 -0.7622311 -2.1856945 4.367021 -1.1269652 2.7003512 -2.4543438 1.4759891 -1.6016155 -2.848428 0.61561555 4.2311764 -0.76331776 -2.6888227 -1.3421704 3.2020366 0.15694617 -4.1254983 1.2541459 -2.3412886 -0.3105908 5.354463 -1.9436709 -0.6055961 -1.7124411 -3.943055 -1.3756939 1.2093918 -1.1155453 -0.5894926 -1.2422736 1.559741 -5.790272 1.7085673 2.5179 -0.15829907 1.0668404 0.5085067 -1.8012156 4.820504 2.2038138 -0.26594266 4.5884075 1.0792774 2.5251153 2.396211 1.5311166 -1.2264466 2.1235888 -0.86970145 -2.253682 1.8991263 -7.032457 -3.7404106 -1.8995804 -3.8499877 0.07704264 3.9903684 -1.4277834 1.5032921 -2.9684901 0.8403063 5.261368 1.5231764 -1.2469239 -1.978391 0.33909416 -1.7653244 0.3896345 1.4501382 -1.2678441 0.0880831 -3.5805573 -2.7639055 0.13583234 0.24573478 -1.3211322 1.7330778 -0.45403403 -2.6867626 1.0159123 1.325551 3.6554248 2.8224626 -1.262984 -2.3878486 0.6242706 1.2283453 -3.2292132 -0.38070947 -3.3539274 -1.4333022 -1.4065869 -3.6958308 3.029795 -3.6766899 -0.7858577 -1.8586235 0.47075126 0.13175365 3.3515158 1.7535044 -0.75624377 1.2092562 4.8515816 6.1393914 -2.743016 2.733278 2.9957385 -0.12516375 -0.21117488 -3.5522938 -4.573999 -1.9223963 3.7624552 2.0617955 -2.4371934 2.8757741 -1.4992555 2.1581006 -0.8070013 1.3485422 1.5646442 2.6454015 -1.4987409 0.85858977 -1.7340819 1.1881503 -0.13931571 0.28988236 1.4930263	Quinolin-8-ol is a monohydroxyquinoline that is quinoline substituted by a hydroxy group at position 8. Its fungicidal properties are used for the control of grey mould on vines and tomatoes. It has a role as an antibacterial agent, an iron chelator, an antiseptic drug and an antifungal agrochemical. It derives from a hydride of a quinoline.
12752563	2.7662675 2.7994437 -0.5720036 -2.2289112 -1.7975699 -2.8264484 -3.195056 -0.2859496 -1.1056399 1.5517579 2.865292 -2.3920097 -1.1234488 3.3111427 -0.47669107 0.854434 4.51818 -0.14624096 -2.175903 3.7009542 -1.5669161 0.5694191 -2.7846193 -2.8461385 -2.556038 -0.9327591 1.0036293 4.794594 -0.70974624 -1.088834 0.96508837 0.68291414 -0.27703184 3.6199331 3.5642865 -0.17119864 -0.148715 1.8770014 0.25990435 -0.15858313 -2.5624795 1.0202522 2.3120794 0.76340127 -0.10971293 -0.7665043 1.0139883 -1.7667873 -0.6459831 1.5184613 2.5583634 -0.7275562 0.47505188 -0.27003044 -0.024939843 1.6143241 0.34040937 0.98352605 -2.0664783 -1.0507672 1.8216134 -2.015546 -1.5240312 3.6536636 -1.6203756 -0.33336854 -0.4943097 1.0452036 0.78374964 -0.10009469 -0.67769766 1.6570603 -1.1887106 0.17034616 0.32634515 -1.7334794 -1.8252039 4.719214 2.0624025 2.4780626 -3.2265887 -3.0894122 -1.3882504 4.0732965 2.8917897 -3.5768375 0.4577903 -1.340222 5.500038 -2.6436002 -0.037596554 -0.6730301 -0.9867007 2.2798915 -1.8511437 2.6563542 -1.455244 -1.257648 -1.2148336 -0.0074290186 1.3096726 -3.3949838 -3.8395414 -1.3047415 2.2165372 1.1289593 -1.7586151 -2.492572 -2.5625887 3.8099475 -1.1386938 -0.16302264 0.38182676 0.4728353 4.442733 -3.4705455 -0.46750557 1.4136548 2.686394 1.8394625 0.572026 0.047309328 -1.3000731 0.35706508 2.323275 -3.6326377 4.2621007 1.9577316 -0.6042335 2.7797651 1.1946497 0.8537675 -6.0879583 4.68099 4.238679 0.91828114 2.2688944 1.5264621 3.2326758 3.032952 -1.3102586 -0.47644934 0.32137975 1.2757688 2.358905 -1.1272664 -3.4460864 4.721606 -1.2305633 1.7269052 0.026968524 0.79224336 -1.2734814 0.879429 0.19946998 -0.28525972 2.1039999 1.8743453 3.6801627 -2.077121 -4.989156 -1.0964882 -3.952318 -1.2616465 -2.3763103 -3.606197 6.273551 2.673251 -2.799268 -0.8334047 -1.0675819 0.897341 2.0266986 0.13107756 0.11848068 -0.26509887 0.11775403 3.7315652 -1.8353819 0.6004631 1.2190491 0.5535796 -2.0256336 1.6114544 1.8366029 -1.1766275 -0.17513917 -0.030238427 -0.62863874 1.832678 3.306621 0.63139796 3.0384955 -2.2906463 -1.159706 1.6396606 2.2948744 -0.966112 1.0409805 1.9158689 2.2869484 0.76343435 1.026794 1.9692074 1.4647971 2.0610769 1.7213807 0.7199283 0.0137949735 3.9084551 1.1786532 -1.0403438 -0.8827164 0.025804654 2.1869853 1.2207934 -0.16747048 -2.3844776 -1.1049592 0.9999376 3.2841837 -1.90142 -1.0697098 -1.228451 -1.386737 -1.4137985 -0.9825167 -0.42785543 -1.460538 1.1396128 -0.57829475 -0.5683883 0.19012302 0.15354134 0.7845342 2.0587606 0.43882123 0.6450304 -0.7469326 -1.6492369 -0.7997738 -1.8095459 -2.7121365 -0.109798655 -2.8186285 -0.6561043 0.68169594 1.2938765 -2.31108 -0.9611762 2.965244 0.971197 1.8497081 0.26707137 -0.57691324 2.7889235 1.3460584 -2.7297008 -0.23727997 -1.439702 -2.8746693 -0.407989 -1.7424433 0.46816653 -2.040523 -1.1534269 -0.742902 -0.025858838 2.1842096 1.2430841 -0.91523033 -0.7259003 0.06015531 2.2269864 3.6963577 -1.5083644 -2.1300535 -2.720136 -2.2646673 -1.6800315 -4.4364886 -0.6405754 -2.262346 0.080779195 0.6612334 -2.3828824 -0.4882176 -1.601603 1.8291714 -0.40379867 1.375371 -1.5991678 4.822656 -1.2001877 -0.16728084 -4.407059 0.16451573 -1.1780027 0.15222827 3.1984174	Methyl 3-hydroxypiperidine-1-carboxylate is a piperidinecarboxylate ester that is the methyl ester of 3-hydroxypiperidine-1-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester, a secondary alcohol and a carbamate ester.
90657436	7.1352363 22.286047 4.67664 -9.732169 8.1571 -27.644339 -3.6673677 18.118788 2.8651536 14.208831 16.884727 -19.208338 -0.50356835 6.7740016 4.3047476 -9.515407 5.9260097 1.7408526 -37.69266 14.300505 -23.05969 -19.929289 -18.430532 -23.284842 -17.548323 11.178664 4.788244 21.109755 -10.211479 -16.24697 0.919791 -2.1857274 2.9894679 18.73952 22.253222 10.888483 0.5188838 25.436646 -1.5082073 7.5054746 -13.556644 -4.324584 -5.4734936 -8.492021 -23.834318 -0.044286907 5.2172856 2.4701073 -2.367524 13.911926 23.23296 1.7926915 14.219895 13.931349 20.55658 -8.835128 4.20156 -1.2862412 -7.256036 -14.36223 2.571757 -18.160086 12.919149 23.471441 -1.3014288 -0.4670781 5.093099 0.964859 6.0025845 3.1619036 -0.039794207 5.940525 -22.907858 12.869793 -1.6727822 3.1554408 -17.61313 11.891896 6.1569676 6.9719496 -12.403413 -10.026699 -0.24924313 12.807082 3.0623288 -3.6595578 14.968214 8.266067 22.989628 -13.128064 -2.3400056 1.3409727 9.552442 3.018632 -4.988195 -0.3530069 14.590574 -2.78986 8.377572 7.7721987 13.072796 12.227895 -14.4451475 -2.7058392 -4.800817 0.1874637 1.4422748 2.4988396 8.559656 26.604397 -20.446398 -1.252557 -15.430275 -3.052617 14.66024 -4.4077578 -3.725197 4.4802017 16.823935 18.608658 22.887455 2.1570315 -30.131557 -1.0344458 12.680209 -27.988665 31.554935 20.75403 -3.1579235 22.629667 19.403057 -2.263666 -20.043001 21.553621 30.338215 -1.2981017 10.104259 1.8832842 34.134007 14.860845 -5.9121294 -4.6781306 4.728415 19.343878 33.251648 -30.51141 -9.730456 31.14236 -27.228073 5.224313 17.830366 0.14054121 -26.95331 6.073812 -10.355503 7.925465 23.5811 26.170671 30.838976 -11.622115 -18.535963 2.1561642 -25.647766 -13.673921 12.068483 -9.71668 33.888622 16.047213 -17.680279 1.5115494 8.286573 17.142687 11.263644 -6.141835 -0.3945353 -7.011233 32.187798 13.09286 -9.990285 -12.535531 2.0520277 -2.0402966 -9.654188 -0.2912872 19.74783 4.6299706 -2.6383696 -4.2383537 6.56906 3.770132 16.642008 18.463928 1.4029074 -5.841898 -4.9346337 8.749641 2.7837133 0.33733702 0.025007058 -1.6820581 -11.350749 -10.469456 14.337452 17.285986 3.8036647 -1.498093 2.7092295 -2.7777145 12.1277275 13.851131 3.184494 3.4597373 3.0528693 -0.82726794 1.0072775 12.138361 -10.886591 7.6349363 17.140461 -4.0358706 -6.1033483 -5.9051905 -10.087991 11.096872 -26.863077 -9.419273 -9.078727 2.4323428 -2.3613007 3.1768658 -0.44691688 13.657233 -10.293176 -7.0200424 -0.024152935 1.9663258 23.089739 -3.1887927 -5.8686314 -4.388604 5.1240344 -1.5766525 1.0562627 -6.250657 14.401817 -0.03476826 2.5616276 -11.010936 -6.315098 2.9283943 17.126835 7.2174463 4.185282 2.868489 -2.3933065 6.3416986 7.0299773 -24.963642 -8.79296 -3.7463748 -2.6252866 -11.927796 -4.953684 -4.9711776 9.529223 -3.9026175 9.379488 -1.3581142 13.565945 -8.4759035 -2.2500165 3.169686 12.092488 -1.5696146 22.843914 11.590348 -6.096103 -15.777731 4.266816 -0.44317544 -0.91117454 -7.7494526 -9.536063 -0.1151495 17.663353 -8.183135 0.4908147 -6.163252 12.65938 -2.0754008 18.623089 -3.2366126 18.63187 -6.6908917 3.4095075 -22.148863 0.7506361 7.49839 9.626871 9.664967	(R)-2-hydroxyhexadecanoyl-CoA is a 2-hydroxyhexadecanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxyhexadecanoic acid. It derives from a (R)-2-hydroxyhexadecanoic acid. It is a conjugate acid of a (R)-2-hydroxyhexadecanoyl-CoA(4-).
23259303	5.9573565 6.1169844 1.5418842 -4.9949713 -7.292128 -7.7864523 -3.9464386 -2.4186487 6.8406963 10.906955 9.671679 -8.469699 -5.435962 15.034354 4.880882 1.3674164 17.702957 -5.203876 -16.22986 8.484794 -4.8414407 -19.90065 -13.043071 1.2186887 -11.316879 4.34265 -0.5837256 16.935884 -0.5801478 -10.023961 3.0893412 0.38234603 -1.7260684 8.719954 16.521261 -0.4743542 -3.4345868 9.722542 -6.790364 0.191214 -10.775293 6.4211183 19.15621 -4.522436 -3.4716105 -1.1045953 0.16657564 1.4365005 -4.4549885 7.767258 8.388277 -9.142006 6.196803 0.0051572323 3.9821594 13.709128 -2.8527446 14.362328 -1.9679348 -1.9130068 11.441373 -10.145604 -3.2825243 19.997538 -6.5927086 -5.574575 3.4215682 4.998684 1.7670145 -6.211577 -7.411305 1.9306735 -12.068604 -1.6556171 6.8681107 -5.8830895 -1.1340239 15.920273 3.764026 6.7770586 -5.792441 -3.9326782 -1.3161397 10.525712 4.4389896 -7.124865 5.719831 -5.670887 15.119534 -3.8035483 5.8721523 -1.678826 -5.3529315 3.1196647 -1.1451185 7.558103 0.7974864 5.7780166 -8.387557 -3.75816 4.427869 -11.598597 -9.6970005 1.9777263 8.534945 8.467637 -7.8908978 -10.575917 -4.3722425 12.282366 -11.021728 8.146725 5.479202 -2.7180173 14.212228 -8.412973 -0.5505322 -2.0416133 7.9424233 11.719348 4.1210227 6.3757405 -8.357579 -2.6433952 11.783568 -16.566849 11.172151 5.5256934 -6.2337418 11.212281 -0.19016258 2.6792142 -15.862445 5.138664 17.214134 7.3520117 6.078368 2.5873978 18.750452 11.441309 -8.854667 1.7086155 2.6023245 5.4180307 6.117029 -12.534021 -12.777709 9.299084 -6.856249 0.5925714 -5.1874146 -0.5616582 -10.874371 4.6965094 6.310788 1.4375559 10.752429 8.941562 12.861233 -6.477275 -8.219624 2.2195058 -8.4880705 -3.4094515 -13.702966 0.1030264 18.68583 4.0920753 -11.002704 -4.4855347 5.196824 10.633624 2.1326118 -0.3034595 -4.644122 -3.0316272 2.7535849 10.223819 -4.2823367 2.5111089 -9.358527 4.055213 -12.992568 0.6918794 7.7022243 -0.5242859 -7.1051645 1.8881896 2.065025 0.6733279 12.236842 8.483092 5.4706373 -7.28638 6.665278 2.9274116 12.05144 -1.3131676 3.4220815 4.0787616 3.920459 3.353484 7.978735 14.21498 5.559533 3.9908688 7.9320335 -1.159038 5.075059 9.532667 2.4289448 -1.0782506 -10.026346 -10.824827 4.7614536 2.2791667 -0.6618513 -2.1797342 3.67201 3.7925718 5.73106 -6.5495877 -6.0195684 2.4966285 -1.6292797 -13.571068 -5.9188557 5.674272 3.435341 8.54365 -0.80938625 0.95691985 4.747065 -4.1355867 0.3707574 2.7684476 5.4109645 0.19617665 -7.3483763 -14.955034 -6.581273 0.5746145 -8.26207 3.8003597 -4.8370237 -3.624475 -2.5118244 6.625262 -5.1787524 -8.293007 3.4255915 1.9330846 -5.5073524 3.6609151 3.383602 10.745611 5.6455526 -7.436713 1.9288964 1.2906845 -13.7635565 -0.119753405 -7.2217135 -0.013580009 -3.6333308 -7.5128746 6.0567803 -1.733912 7.3840227 -6.2848554 1.1349332 -0.24979986 -5.8221736 13.284369 9.896509 2.5816858 -3.5466785 2.2875037 -2.741623 -5.653645 -12.800942 -4.7516985 -0.750539 0.6724428 1.3940697 -9.969887 -15.320801 0.465903 14.0829935 7.2900686 7.5949273 -6.1891074 21.446802 5.3914976 -6.804463 -19.822065 1.9569093 -5.560354 6.934203 10.257254	Trachelosperogenin B is a pentacyclic triterpenoid that is urs-12-ene carrying a carboxy substituent at position 28 as well as five hydroxy substituents at positions 2, 3, 19, 23 and 24 (the 2alpha,3beta stereoisomer). It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a pentol. It derives from a hydride of an ursane.
86289596	-1.723182 2.8158684 -3.0917592 -2.573197 -2.967634 -4.1817265 -3.73693 0.6736332 1.0370971 0.17378387 5.8351254 -7.045623 1.3085681 10.706306 3.298746 -1.6851625 4.011254 1.0084286 -8.703047 2.7957423 -0.39236724 -4.7252 1.3023964 -3.2864456 -0.32430637 -1.3007348 -1.1031826 6.6048985 -2.2639568 -3.1732337 -0.5060836 -0.32355115 2.0672982 3.7139447 1.1502067 4.73355 -1.4139024 1.2640761 0.97096425 -1.3688841 1.0932196 0.5715774 -1.1479852 -7.221082 2.0236354 -2.5220206 4.8397837 -3.351764 1.6565913 3.1446142 4.9045897 -1.5843863 1.4262199 5.0732274 -1.0426332 1.422462 -3.3620994 -4.3728504 -1.6931462 -0.66123754 -2.8459198 -0.71719944 -4.1999974 0.37439466 -1.5527408 -0.98862565 2.1418262 4.664703 -2.1283183 3.9935045 3.6314914 -0.12087957 -1.4623117 -1.3811692 -1.9412565 -3.7743685 -5.8717637 7.9579525 7.8857594 8.04931 -0.06314945 -4.013063 0.119721174 1.7147148 0.67426944 -0.17896655 -0.7679183 -2.8041368 7.192113 -4.1056724 -2.5594664 -2.2255588 -0.16613476 -0.58118683 -0.24056219 3.0028613 2.8646753 1.2337927 -2.2515373 1.0991827 -0.7477769 -7.447098 -6.6171055 -2.229001 4.156638 -0.17069384 0.6123741 -3.9259157 1.12337 -0.12504382 -3.151961 -2.05137 -3.1683636 -1.7158792 5.3111057 -0.9245406 0.75840497 -2.3689208 2.1926167 4.5316825 4.532457 -0.94145 -3.7506738 -1.8102033 5.433364 -5.370637 5.2061205 2.417892 -1.8434254 2.1038766 3.1340861 -0.37569457 -6.367362 -1.376183 8.451945 4.3859615 1.0653859 -1.0004454 4.385801 8.03864 -3.7887108 -1.7732925 -5.6985464 2.2768602 6.327513 -4.7755914 -2.975068 0.6649295 -3.7430637 0.49181384 5.5121427 -1.9914075 -13.343561 2.3676062 -0.9057971 0.68052876 4.9197655 1.1253818 -1.3872979 -5.925884 -1.8237635 1.8598366 -2.0796225 -1.1442122 6.288784 -3.4621143 6.3171706 3.9197035 -1.6439245 -3.0570142 -0.031740084 0.8978301 3.6164918 -2.573518 -0.060501143 -2.0500674 3.8631628 1.9944093 -0.31953257 3.3774736 2.3156826 -1.0985807 -5.6462755 -3.7066705 0.461129 -3.039814 -6.051041 5.782869 0.10749716 0.22308795 1.4211074 1.4766328 1.5862315 -0.4287886 -5.1011605 -1.7671938 3.3063488 -4.0673876 -0.5798483 -0.753715 0.30367923 -5.8918624 1.281745 2.9722793 -0.50911164 1.5423836 -0.64471626 -3.2283096 3.9675746 1.170634 0.20502257 6.7813563 1.251781 1.0054504 3.197171 -0.87716925 0.3995219 4.115548 0.4835017 -0.7374804 1.1884127 -6.006811 -2.666722 0.14165084 -4.7703414 -1.5936656 6.665398 -3.7568886 1.2206928 -6.1058393 3.0992298 7.1488023 2.8234787 -3.5693152 -0.88022697 -0.7136021 -1.9548347 -0.48996213 2.4285092 -2.406462 -0.50667846 -4.960797 -4.97152 -0.52810854 0.5749431 -3.3195508 3.6240637 -0.14362764 -1.0046488 -0.8720951 1.5449889 3.39261 2.7274508 -0.14732431 -1.5576963 -0.7255673 2.1845422 -2.6195652 1.6780748 -4.584525 0.36899388 -5.949978 -4.3243537 3.4214425 -4.033186 1.452275 1.1759417 1.3536397 -1.1106629 2.1028483 1.7081945 -1.0774293 1.5924653 8.082581 5.6290426 -0.9685432 4.244103 3.491458 2.266401 -2.2780082 -8.1057 -4.789773 -4.9853706 5.0342345 5.7176614 -4.296715 1.6852449 0.4745097 5.6328473 0.81185377 -0.24772796 1.4879125 5.6053495 -2.4982145 1.9397081 -4.773415 2.524881 -0.0034604073 1.0546033 5.783094	2-O,3-dimethylflaviolin-7-olate is an organic anion that is the conjugate base of 2-O,3-dimethylflaviolin, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-O,3-dimethylflaviolin.
10825647	1.7921307 3.364191 -2.5145655 -1.2533075 -4.9208627 -3.1496978 -3.5777237 -1.9964511 2.0718403 3.630326 3.7777033 -3.8685503 -1.0126101 8.610336 1.5060769 -1.2182761 6.67338 -1.3354149 -9.017048 3.1595545 -2.4567397 -7.6390433 -5.7764874 0.66542244 -5.4764867 0.07215925 -0.8468162 8.47224 -0.31610745 -5.151987 1.6278248 -0.7934984 -1.1167235 4.6484256 8.674541 0.6240404 -0.9732561 3.068714 -2.6378164 -1.518089 -1.7873647 2.0088081 5.9191456 -4.326999 -1.3472381 -4.0132985 1.1501082 -0.7057057 -0.46779877 3.8771298 5.061435 -3.1941164 3.0708919 1.1263981 0.39225736 4.9961414 -1.2558186 2.332489 -1.3810918 -0.3880152 2.790642 -4.077215 -2.7693653 8.6322 -2.4672763 -1.4847424 3.3556776 5.5560894 -0.030372798 -1.6547959 -3.0974798 1.7346185 -5.0083585 -1.838045 2.7908068 -1.9755276 -2.7544296 9.018374 3.130436 5.774005 -1.9086175 -0.38969654 0.78963876 6.575947 1.4284464 -3.7967606 2.884332 -5.078548 8.809495 -4.502467 0.46957004 -1.3404559 -2.4309516 -0.22187357 -2.2140694 4.8164907 0.2718767 3.3120134 -2.3830385 -1.1314534 1.1312149 -7.7352157 -5.020766 0.1297688 5.553782 3.4138045 -1.9449089 -4.591746 -3.0582986 3.7530584 -3.9661853 0.61027956 -0.30667108 -2.697027 5.7453957 -3.0301569 -0.29519624 -1.1677923 3.6485093 6.010401 0.72816837 2.2431896 -3.1151834 -0.18711309 5.3990498 -8.24264 7.8888817 2.377657 -2.2708864 4.653855 2.5986118 0.2757448 -7.3097386 2.5940626 8.52919 2.014164 2.3067636 2.3305428 5.668893 7.045131 -2.660613 -0.579347 -1.3630152 2.8163588 1.6398709 -3.4441776 -5.176299 3.2770007 -3.492022 -1.9300944 -1.7400646 -1.5584394 -8.265483 3.3992653 1.8327578 -3.6123185 3.3682303 3.1929488 2.5612328 -4.858855 -2.4091752 2.4056425 -2.5253234 -2.3895 -3.9618015 0.33273056 7.777187 3.6321502 -4.310202 -3.0489802 -0.4952889 5.3264575 0.26196986 0.28708705 -2.9621377 -2.9734545 0.12246385 4.5296016 -1.5216281 2.2524247 -2.6941535 1.3180209 -5.871031 -0.61185646 2.0043302 -0.98168635 -4.7371135 3.776428 1.2052271 1.5234778 3.7360637 3.3922803 1.1667818 -3.5159216 3.047196 -0.78183985 5.995576 -0.41290736 1.6220497 2.438058 1.875282 -0.17290428 1.6969923 6.3732004 1.8980306 2.6608565 2.972161 -2.6656427 1.7973264 1.5884444 1.8267144 -0.022037014 -1.9117262 -4.1160393 2.1317503 2.1534336 1.1497494 0.6011119 -1.0353721 2.3073123 2.0893703 -6.159367 -1.2565856 -0.2674103 -2.2718344 -4.3217025 -0.14153829 -0.57811207 0.9778504 2.2622526 1.6969321 1.8608721 3.8567314 -2.1374402 1.6386062 0.7733079 1.2444028 0.3212639 -1.8959416 -6.7800574 -3.1457431 -1.0108479 -4.8028 1.5038707 -2.0863354 -2.186458 0.4650668 1.7507578 -2.3387775 -5.3966784 3.0592513 1.1679145 -1.0467948 1.7861105 0.7091453 3.3809562 2.8344119 -2.1166425 0.51437587 -0.3880781 -4.6397843 -0.04598497 -4.188919 1.5658319 -3.9131832 -1.3649275 1.6745452 -0.68727386 3.0509224 -0.1992744 0.8814473 -2.7343495 -2.282248 6.0469103 5.086147 -1.0406665 1.0764987 3.5411632 -1.3213481 -3.734736 -8.997601 -2.4955232 -1.7592162 5.069042 1.915291 -4.1643457 -7.7039275 0.48348883 8.102203 2.9157126 1.787663 -0.4756779 9.437758 0.2995399 -3.053242 -8.437996 1.3386523 -2.1546626 0.40439466 4.612803	Isonordoperoxide is a sesquiterpenoid that is 1,4,5,6,7,8-hexahydro-4,7-epidioxyazulen-3(2H)-one substituted by a hydroxy group at position 8, methyl groups at positions 1 and 4 and an isopropyl group at position 7 (the (1R,4R,7S,8S stereoisomer). Isolated from Nardostachys chinensis, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a member of azulenes, an enone, an organic peroxide, a secondary alcohol and a sesquiterpenoid.
31593	-0.43768612 7.324146 -0.40227515 -4.421491 2.0731654 -6.764802 -7.3216553 5.325827 -3.302652 3.9936578 6.4362917 -5.2310095 0.8232246 2.2947721 2.0569513 -2.8472774 -0.65584356 1.0219649 -6.5599246 4.337275 -6.940345 -2.3899114 -3.2129245 -6.054821 -2.1602716 0.20438328 0.24341202 4.2026534 -2.681035 -5.9176817 -2.0403242 -2.7404072 1.461712 1.7959254 -0.0622948 4.8067045 3.6854873 4.3305154 0.671175 2.4137816 -3.7601705 -0.5212716 2.0706458 -0.7565065 -5.0799994 -0.65644723 6.301844 -2.874251 -3.0139832 1.0920289 7.28954 0.34376353 3.34668 3.4632316 -0.12709317 -2.8264356 0.91857785 -3.6189997 -4.8673077 -0.6512384 0.92516786 -1.1635885 2.0231552 0.61304116 -0.6165773 2.3918827 0.15295185 0.4315686 -0.28269333 2.1896906 -0.41417584 0.9669522 -2.4480739 1.6666605 -3.0562162 -1.3284558 -2.2630947 3.6157815 4.7543597 3.2516625 -0.6582665 -5.0573516 0.4863363 1.4414368 -0.19456106 -2.4636338 1.7578275 0.56379366 5.5722165 -1.134557 -1.622471 -3.6258748 1.122462 1.9822476 -1.2467207 1.2093303 0.4405594 -2.3327436 -4.5949917 0.26630384 -2.3298693 0.51137173 -3.555665 -2.3049994 0.5041665 -0.64888775 1.4910166 -3.8169944 1.4808244 3.5408278 -4.099756 -3.8242693 -4.3437448 -1.2376726 4.009995 -2.6034284 0.46103036 1.8046658 0.9042016 4.546258 2.922894 -1.8070542 -5.9005127 -2.80162 6.320902 -4.4532213 5.836353 5.7636433 1.4664325 2.416731 3.9286175 -1.4697212 -6.304659 3.9703243 4.5154123 1.6179338 -0.59718275 -5.7210507 5.3521204 3.3826532 1.4359 0.4353031 0.81074035 4.9297633 9.321453 -6.037275 -0.9840187 6.2120523 -4.7356772 1.5697522 8.305336 -4.3260527 -6.62848 -0.24535729 -1.3009614 0.24377288 4.632144 1.807368 2.9454317 -4.8169427 -3.9252756 -1.50384 -7.0159087 -2.2505012 3.1057248 -5.4215693 10.25359 3.9004984 -4.284336 -2.401679 0.57785976 -2.6143599 6.643797 -1.93083 5.0135574 -3.4357517 6.4358454 1.0202143 -5.8027663 -1.018422 6.3514986 -0.736244 -3.837055 -0.5980968 4.126545 2.2066784 -5.330502 3.3283513 -2.173315 -0.114199564 8.528821 0.7751719 -1.3091381 -3.4114406 -6.2403474 -1.1156981 1.504543 0.46054047 -0.39457133 -1.2670052 -1.644946 -7.4411907 2.5120664 4.03206 -0.29694545 0.5421922 2.9707053 -2.225026 5.200853 4.792337 -0.6723044 5.4648275 2.5612752 4.005668 3.609257 0.59309775 -3.501961 1.3944714 -1.4641 -1.6198196 2.6357853 -6.968654 -5.539189 -2.5326967 -6.1842866 0.49196696 6.959796 -2.8262246 0.033599764 -4.2037077 -0.38868695 7.0595126 0.043414243 -1.0074961 -0.06828483 1.0407501 -2.1194842 1.778937 2.2116268 0.7971686 2.658572 -5.326681 -4.8807697 0.14524686 1.3160409 -2.3742054 4.8043313 -0.43109414 -5.8156033 2.4392014 4.196968 5.9775243 6.164239 -2.79368 -5.643313 -1.3504691 4.5595474 -5.2685127 -0.63461983 -6.4976254 0.7559404 -3.0938172 -3.331264 3.0710108 -3.6835973 -2.1941378 -1.7053998 2.155179 2.9186547 3.3944678 0.7190723 1.0003076 4.5216556 6.6985807 10.973402 -3.8895032 3.5060647 0.98356986 -0.94646525 -0.4980448 -4.731734 -4.200213 -3.2782118 3.8961828 5.154663 -1.8915621 2.8931336 -1.0974048 2.2021077 -1.5744972 6.5418816 1.2121737 4.4052043 -3.4586158 3.7670486 -3.2263558 0.88062686 1.038798 1.6712826 2.8189945	Benznidazole is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitroimidazol-1-yl)acetic acid with the aromatic amino group of benzylamine. Used for treatment of Chagas disease. It has a role as an antiprotozoal drug. It is a member of imidazoles, a C-nitro compound and a monocarboxylic acid amide.
10887808	-6.79637 40.140533 16.82911 -26.12789 -11.905232 -78.78814 -0.61085975 4.7555647 19.965893 21.277966 21.7967 -30.494507 -25.948837 6.1830115 8.76276 -6.1360264 19.436804 -17.458225 -96.26458 44.088543 -33.781944 -74.11261 -42.344906 -43.475285 -28.976227 24.518055 22.623013 42.788063 -5.8334923 -38.43808 17.086561 -32.347107 0.8521297 46.799828 64.87914 22.22614 -28.717182 60.584923 -4.117728 16.791155 -41.9799 6.8495207 6.0480657 -4.9752264 -31.911152 -1.396208 -8.426008 34.876923 -21.10154 78.796036 47.018257 -1.5989602 43.081135 24.488312 51.899418 -3.092202 -0.23223835 49.2626 -9.658426 -18.342457 23.622444 -48.76404 15.480719 58.947018 -18.609919 -3.0391867 31.078262 8.860581 7.3194003 -26.982721 1.668 15.717906 -54.730526 16.082977 -5.6056843 -15.615481 -56.057545 46.680286 8.561955 19.481236 -54.572533 -33.70844 -15.739628 29.21209 31.745796 -22.963795 33.541656 17.88102 60.495476 -13.092589 3.9272141 6.3365717 6.831315 20.039417 -7.2092524 7.7734985 32.04612 4.9051614 -5.8101525 -3.4342759 49.476536 0.26421922 -59.233917 -16.938604 14.271028 14.346643 -19.575974 13.033024 7.0867777 45.18714 -36.19441 16.81319 -11.878162 -7.7068195 57.11616 -35.067417 -23.718563 34.37991 47.502434 44.55233 41.26767 21.958622 -51.684235 -13.968843 41.853752 -84.92732 65.65703 63.649155 -39.450104 40.45159 20.248503 17.250801 -71.02867 66.29327 89.41842 -2.0140557 15.031176 -5.6078224 100.44401 43.204983 -36.13699 -3.7740633 9.80925 33.544933 92.88155 -75.005516 -35.126446 76.29339 -48.55084 5.4308295 17.223223 22.169987 -55.931595 23.191021 7.0024095 21.85057 78.25512 59.325516 93.28674 -20.68018 -82.61088 -2.6932368 -45.542416 -17.233925 25.466337 -10.729566 104.98661 39.26501 -54.38406 16.59283 30.763004 53.43374 31.944496 -10.17167 -22.079473 1.3481956 94.7119 72.23171 -42.11961 -37.476604 -29.148157 0.444695 -50.59638 20.746355 22.83457 7.7641573 -1.1806475 -14.995964 31.741568 18.491858 37.46983 45.92709 11.896246 8.266738 8.011906 29.467886 26.636108 19.911663 23.515608 6.601942 -10.9724245 2.8283145 28.035685 51.790417 24.388807 -18.923883 7.4723954 -5.3297887 4.4359183 25.716639 12.410046 -9.769871 -13.763731 -23.159317 -4.3786926 27.528751 -28.693924 -10.428119 40.253067 -18.12296 -5.468065 18.659359 -20.43167 50.136425 -63.870144 -21.498974 -40.366455 29.677145 -10.89162 43.37724 4.028451 15.794893 -7.757095 -9.8262615 7.5807476 -2.0994415 46.601246 3.922772 -65.00821 -34.21038 -2.4780648 -3.8421052 2.4424763 -16.090698 39.161407 4.9467144 1.365001 -24.230783 -25.27528 11.000563 34.81744 12.52772 -20.499538 27.863308 18.047945 13.331165 20.102129 -53.87026 -27.808722 5.713538 -18.04142 -37.883205 7.620717 -9.968766 16.916233 -12.738329 29.188036 8.7212 56.36384 -27.255878 -0.95342237 -0.33245736 -4.8779163 12.440864 57.147797 68.27807 -18.858727 -28.146341 31.129852 14.603319 -16.105999 2.2606504 7.225793 4.311616 53.659615 -21.82997 -22.169205 -4.5322943 53.35856 16.555008 48.276527 -33.74349 83.258446 -18.423605 10.236009 -81.506 -5.986281 -16.953678 43.84725 30.431904	Alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0) is an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer in which the ceramide N-acyl group is specified as octadecanoyl. It is a conjugate acid of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(4-).
122391244	7.6594396 4.690038 -2.2107897 -3.6230364 -7.832007 -0.31644195 -3.7956836 -3.088549 1.4448698 8.539106 12.49366 -9.613526 -3.433632 15.878256 3.8685386 0.3442656 15.928268 -3.7624285 -9.610243 5.485086 -5.2949643 -13.302276 -8.994717 2.390361 -9.764889 2.8479195 -2.4288232 18.095438 0.06654762 -8.650998 4.3161836 2.8136659 -3.8207045 7.8098803 14.596362 -0.3217277 -1.8791741 4.3549314 -6.5598836 -0.92442644 -7.5123186 4.9498005 16.534925 -6.1735835 -3.0466483 -2.0012898 3.2655668 -2.1424735 -2.1044564 4.857774 6.9561305 -7.6705766 4.6981707 0.70715326 1.5445232 12.620154 0.10914614 9.749108 -2.244723 -1.0468926 8.090408 -8.611091 -3.4012094 16.854517 -5.1050415 -4.285659 4.4345317 5.424069 2.2240453 -5.517312 -9.154372 1.095411 -10.768189 -4.1370864 6.680626 -5.2162204 1.1469337 13.450622 6.446226 6.7078743 -3.7588828 -0.16399571 -2.1935244 10.881234 4.1364646 -6.7716618 3.2886822 -9.03599 15.4082575 -5.0613794 5.1379275 -3.0015635 -6.423857 1.9662831 -1.3214513 10.11946 -1.4209468 6.3777437 -6.7430005 -3.6261008 2.2738414 -15.714004 -6.271144 2.7636402 6.7254753 7.24411 -9.383727 -11.595325 -6.5614896 11.411935 -10.261953 6.090884 2.7591143 -2.1975145 8.10388 -6.7907033 -0.077026725 -2.6980882 6.43752 10.96896 2.180723 6.4541063 -2.7498927 -1.390378 11.880625 -13.943573 11.6813 3.9181163 -3.7801907 9.648072 3.038488 0.012270585 -14.07928 2.3392148 8.794861 5.0183125 4.2048826 4.491515 12.129212 9.223815 -8.939721 0.06415447 -0.47599816 5.755972 -0.66447777 -8.21842 -9.930731 6.450603 -4.2194676 -1.3319453 -9.293044 -3.557466 -9.855197 5.074062 6.913955 -4.989717 3.7391093 5.0726714 7.720546 -6.602168 -3.4423568 2.947743 -7.2570124 -3.7624187 -15.67562 0.72971725 9.467301 3.6167457 -6.231568 -5.2811613 0.7157109 7.8760324 -1.1910473 1.6825316 -5.3730836 -5.3784842 -4.697047 8.912026 -2.8388054 1.7185024 -4.5943184 5.703932 -7.5370674 0.55671734 6.1457763 -0.12654889 -7.957651 4.9391356 1.5102897 2.9278383 8.501911 6.5270214 6.1884594 -9.836947 7.0371714 -0.48503667 8.569262 -2.2657342 2.6745954 4.4295254 5.820611 4.7418137 6.832855 10.589067 3.6290016 6.0024686 7.1965785 -1.4004561 2.457844 6.4041014 0.6712276 -1.7729561 -7.7472224 -7.540326 5.0073376 2.1222632 2.20518 -2.9403386 -0.04340446 5.3816295 7.730116 -7.684116 -5.954933 -1.7616395 -0.8603761 -9.844774 -1.9908352 1.9584254 0.8482193 8.373018 -0.8269199 1.1892238 4.68385 -5.8599615 4.031916 3.0608747 3.3455088 -0.016870933 -1.9367999 -13.040347 -7.0853615 0.98635113 -6.0447264 3.4512768 -9.457966 -2.0842533 -0.6651628 8.795425 -4.760695 -6.858885 1.3687639 1.4294366 -1.412616 1.2672373 -0.15969917 10.677895 6.794748 -3.3321438 3.662367 -0.49042362 -11.115265 4.140881 -9.19018 0.5712367 -6.877083 -5.328584 3.2277172 -1.6620741 7.5003376 -2.4216185 1.1765113 -4.0541778 -4.936647 12.596094 7.974555 -3.6256108 -1.8008981 3.331177 -4.1788135 -9.48934 -15.25242 -4.110142 -1.004952 2.9651036 -0.36613244 -7.2388844 -15.1097765 0.8573753 12.607829 5.283944 6.2049456 -3.1351912 15.691666 2.9781995 -7.220088 -16.252722 0.68164957 -3.4106512 -0.36480987 7.704465	2beta-methylhop-17(21)-ene is a triterpenoid that consists of hop-17(21)-ene carrying an additional methyl substituent at the 2beta-position. It derives from a hop-17(21)-ene.
91853079	-1.8780286 5.864353 2.8027716 0.3730064 0.6018833 -16.005062 1.673121 -1.43091 10.0709305 2.7145362 -1.6220816 -4.2347937 -8.125365 7.3499227 3.8947644 -0.37589586 4.611859 -6.3524537 -19.995186 8.351585 -4.474528 -12.841497 -7.9219136 -3.4293945 -7.9486194 2.7586029 0.8886874 4.1801987 2.064804 -4.9909587 1.5103738 -0.5208837 2.6314714 6.9414315 14.29418 -0.039859876 -3.5138028 7.2145557 1.3546416 0.04807014 -9.573426 2.6032686 -1.4943448 0.885987 -2.3163092 -0.035662442 -0.43547037 4.130833 -0.26385427 16.390244 5.109498 -2.0134497 7.466268 -0.9179684 12.22595 1.336549 -3.4301875 7.3659153 -2.3120117 -0.45249003 3.287429 -5.8276114 0.5286609 4.409051 -4.450267 -0.3492637 2.7251127 4.260938 -1.5105336 -7.153248 0.94594073 3.5046027 -7.4222546 3.9825165 1.2490478 -4.7865634 -12.361437 9.139301 -1.1823732 1.9671204 -7.034992 -5.783537 -3.5132966 2.1813655 3.2852964 -1.3364367 7.306607 1.0307574 5.110227 -3.192439 -1.326883 -1.1966021 -0.19650444 1.7586406 -0.79393995 -3.0272129 6.861545 2.8667717 0.8783556 -3.277528 6.894444 -1.2234595 -10.230634 -0.036597557 8.834905 3.6638103 -0.029892296 1.8438518 1.1954023 2.5453165 -5.8466625 4.650973 3.893086 -2.1249192 11.211451 -7.735143 -2.7898023 3.7221603 8.357834 5.2073317 7.252753 1.8653493 -8.785062 -3.4376342 3.5008593 -15.077283 11.8948345 5.849044 -10.791126 6.360143 -0.76093024 3.0991194 -8.695426 11.049928 17.226084 3.5670874 4.7294397 -2.4398284 10.683091 10.657598 -5.6721616 0.4493 2.8511267 2.0125213 16.248234 -3.7445447 -6.8446603 11.450757 -9.950245 1.5421739 7.7405906 2.685029 -7.5112076 3.0690148 -0.81994677 4.6766706 13.862985 6.2185435 14.096179 -4.5492992 -13.176399 2.145741 -5.456145 -0.5480563 4.0458307 -1.6057928 21.864447 5.9011965 -7.0378485 -0.521821 6.8461256 9.248326 5.441975 -1.369739 -2.0378957 1.6553771 8.329123 8.416758 -1.9545913 0.20321551 -8.882037 1.2100701 -8.439296 -0.47815773 0.7800101 -3.6665978 2.8000448 -6.534121 1.5388203 -1.5770358 5.398076 4.3444133 2.086072 4.857385 1.5035332 5.5851593 1.014825 1.1283069 1.6031129 1.0159105 0.9163455 -0.65278596 4.243256 9.674835 3.8966098 -0.4557137 -2.4917033 0.31499448 0.018285558 5.8148084 2.4036722 -1.4940944 -6.3980856 -2.7085285 -4.53747 6.4521327 -0.9557473 1.0528836 3.3337426 -5.676528 -1.6418087 -2.2444715 0.19832847 7.0575743 -2.539753 -8.135379 -7.644591 0.9551367 4.4400544 1.7462113 1.1128016 1.6065983 2.7735841 2.2941306 -2.9904823 0.2997536 8.903741 -0.1551632 -9.853929 -5.014752 -4.1089 -2.471636 -2.4191601 -0.27530602 7.3099356 2.2113354 1.2585849 -5.639205 -1.3190552 -2.9143257 2.5980134 2.824777 -5.3645473 5.826988 6.03319 7.756448 0.0012181103 -11.259869 -5.540495 3.8178048 -6.8595448 -3.0661774 1.4600071 0.1091378 1.1344346 -2.4293709 6.109978 2.5483112 6.4375286 -0.102439225 0.33675045 0.23344824 0.32592008 0.069133475 11.107504 11.345211 -0.6452916 -4.989713 5.2289667 4.8487215 0.7388443 -3.2961025 1.4511529 0.0510315 6.878311 -6.4507766 -5.0045896 -4.511763 9.247375 3.424759 1.7570884 -4.762217 13.741464 -1.276965 2.5250323 -10.634467 -1.3401042 -3.487356 5.3860607 2.9896762	Alpha-L-Fucp-(1->6)-alpha-D-Galp is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucoside. It is a glycoside and a glycosylgalactose. It derives from an alpha-D-galactose and an alpha-L-fucose.
11528922	1.7281843 4.4717326 -2.442689 0.2583909 -2.7594895 -3.2551532 -3.6135569 -1.4195783 2.0068135 5.683033 3.6621451 -3.6686141 -2.1611466 9.287097 0.4552185 0.7699564 8.995132 -2.1903102 -8.072354 4.3120155 -4.1109433 -7.2740235 -6.7957535 -0.20803753 -6.266274 1.6843765 -0.09025292 9.403698 1.5304323 -2.7164254 2.1702614 -0.24086219 -0.26570335 4.0479274 8.3741865 -1.8383477 -1.0175341 2.9442692 -3.212182 -0.89310426 -4.6861925 2.2142577 6.183611 -1.714868 -0.8168534 -5.837185 1.7535924 -1.502993 -0.7423548 4.638252 4.9314265 -2.784061 3.989288 0.48395675 2.5716543 5.2668996 -0.7482792 4.97161 -0.8488847 1.2894348 3.2787654 -3.3639138 -2.8622487 8.105033 -1.6159188 -0.9216413 3.3835208 4.9723516 2.9157655 -3.1045473 -3.5478957 1.2603663 -3.3144534 -1.051228 4.377192 -3.8582842 -3.135752 8.38885 3.1427805 3.4436758 -3.2046113 -1.1573105 0.62324595 4.7423477 2.0859165 -4.2865458 3.589397 -3.9715834 8.551079 -3.5751376 1.3987284 -0.048202157 -2.902751 2.0666175 -3.947803 1.9910593 0.29158762 1.987718 -0.744433 -2.0195513 2.4783728 -6.7529817 -6.577531 0.8831388 5.3271375 3.8929734 -3.4744027 -4.7050633 -2.807001 4.133295 -4.5196266 1.4165118 3.0134373 -1.0186718 5.390007 -5.443055 -1.0661824 -1.3223085 5.637931 3.9297562 1.215339 2.4278524 -3.909278 -3.5419173 6.0257235 -8.00582 7.4539304 0.47550294 -3.5344856 6.210998 1.3530092 1.1405569 -7.664464 2.7244034 8.983985 2.2953026 4.2282934 2.2378702 5.4254084 6.3059 -3.3180535 -0.6505506 0.27671278 3.9424655 1.3684032 -1.2806991 -3.5952857 4.589596 -5.9261584 -0.87209874 -1.7625754 -0.4758465 -6.703758 3.4306982 3.2747183 -3.0143962 5.8707805 2.7024312 4.0939136 -4.799817 -4.7556415 2.1234872 -4.1407537 -2.6140165 -5.658848 -0.61545837 8.220475 2.6892722 -3.703288 -3.300645 -0.82773554 3.3154118 2.3884866 0.73351485 -3.2672324 -3.369962 0.23147413 5.1652308 -0.23872903 4.0367475 -2.8334317 3.6165545 -5.0877113 -1.0300902 4.060892 -2.2378094 -1.87132 -0.19075084 3.6042538 0.49744254 5.2668724 3.4338856 2.9835882 -2.6687145 0.6873996 1.0057153 5.0110207 -0.12884706 1.8204373 3.284004 2.1708403 -1.1379216 3.8940353 7.0047913 2.7629945 2.0216491 1.6997186 -1.3317299 1.3690314 3.5468662 1.5963795 -0.48181254 -2.0558681 -4.9559255 0.66154295 2.9902685 1.1334174 -2.910747 -0.24434969 -0.15384585 2.7715135 -5.169442 -2.3274271 1.6577717 -1.2281421 -5.4337816 -2.741317 -0.42728212 -0.46953243 2.2811885 0.19389305 -0.89177775 4.6071606 -0.29390615 0.3853963 1.9331888 2.7790146 0.06280413 -1.3132733 -5.51003 -4.1708555 -3.6093786 -4.7447753 0.9825978 -1.7265549 -1.694788 0.9123299 1.963847 -1.841701 -5.1097445 3.7147913 2.064363 -2.8749726 3.6007686 1.0772271 6.274283 4.985506 -4.8174906 -0.6150954 1.3740374 -6.284978 0.77651256 -3.490868 -1.3226907 -5.68956 -2.4017172 1.8139383 -1.5900006 4.3668747 0.73586 -1.6160188 -1.8698231 -1.3796124 3.8050148 5.0265737 -1.1352715 -0.19940542 0.1973173 -1.4076877 -3.842086 -9.600013 -3.5698092 -1.092139 3.010739 0.21919341 -5.8352895 -8.823016 -2.1993399 7.0046673 2.020513 0.021648884 -3.1232843 9.796304 2.0549283 -2.0262668 -8.948733 2.380494 -4.2739525 -0.7514749 5.983324	Eunicea sesquiterpenoid 2 is a eudesmane sesquiterpenoid in which the eudesmane skeleton is substituted with an alpha-hydroxy group at C-1 (eudesmane numbering) and a methylidene group at C-4, and includes a lactone ring formed between C-12 and a beta-hydroxy group at C-6. It is isolated from Eunicea sp. and exhibits significant inhibitory effect upon the growth of the malarial parasite Plasmodium falciparum It has a role as a metabolite and an antimalarial. It is a eudesmane sesquiterpenoid, an organic heterotricyclic compound, a gamma-lactone and a secondary alcohol.
45266574	8.105497 20.690458 6.7110925 -9.229304 5.6132493 -26.170532 -3.9926128 17.071787 5.1047397 13.646591 16.540176 -14.617215 -3.0780804 6.239371 4.604436 -12.176779 4.4469733 -1.2955575 -31.487183 12.721332 -23.763813 -20.359776 -19.314568 -17.8459 -17.161661 8.321636 5.720506 17.773773 -8.687553 -16.912241 -2.4259756 -4.878793 1.7928545 16.946634 19.296318 8.892109 3.901831 20.470995 -0.97872335 8.013436 -15.294722 -0.7621502 -3.3656583 -7.787865 -19.084705 2.0372274 7.9164977 0.080869585 -5.0033355 8.600823 23.89163 -0.5190282 14.673716 11.389558 19.788887 -5.4473033 4.7220917 -2.2110913 -9.798626 -12.067929 6.7288537 -13.347234 10.132 13.199116 -3.1225085 -0.57095844 9.391125 0.96333796 5.918258 1.6747438 1.6390876 9.302149 -20.778345 7.0974393 -4.2108197 1.87069 -19.10904 6.7622085 6.0560746 6.904986 -10.079221 -13.23035 -2.0189228 7.0739226 3.6354952 -3.9770975 12.900056 11.039701 15.910376 -7.3631806 -4.9647503 0.30001098 5.286596 3.691976 -8.501948 1.6045294 14.954679 -2.2421417 4.7410774 3.1464608 10.866932 8.416457 -11.760413 -3.736876 -4.1975174 -3.7287958 -0.62297606 -2.2725835 7.7914724 22.289581 -19.444809 -5.465503 -13.526926 -1.7046473 16.138794 -0.03571579 -1.9626272 0.0368945 14.4033 13.29858 20.774796 -3.35484 -26.222918 -1.5495452 10.809184 -23.436108 29.404964 18.066498 -2.7607977 20.044905 14.628056 -0.5386253 -18.261002 18.473602 24.946089 1.2895372 7.647869 -0.68379873 29.74131 13.997106 -1.4968339 -6.941395 3.6501956 18.684692 28.781708 -24.337442 -3.545928 26.809202 -21.737429 3.469576 15.0887165 1.7088618 -24.497766 0.9585445 -5.190093 5.025784 20.170822 21.408964 23.522493 -10.173656 -16.135435 3.4977057 -20.059305 -12.652422 9.772255 -14.290659 28.318205 11.708711 -19.52756 0.38122773 6.8219566 13.415065 11.601696 -7.093875 1.4471784 -7.2753487 25.204037 11.638912 0.39764065 -9.27119 3.5041275 -0.9562379 -8.818698 -2.3091755 12.178837 0.58567935 -4.5743523 -1.5830925 4.952053 1.8845434 16.497597 15.828168 1.5866205 -2.6936896 -9.544133 4.872216 3.5807056 -2.2421656 -3.1071799 -2.846443 -11.44811 -11.179737 11.974972 19.303198 3.063744 2.8777206 3.4668672 -2.1450262 14.584379 14.7179985 2.760452 2.6195092 -0.39667127 2.9846258 -0.5810467 9.863539 -6.519526 5.8366246 14.278021 -0.3368852 -2.3142715 -7.0959473 -9.40818 8.606071 -19.633543 -11.111181 -3.7301981 1.4112846 -0.9675365 -1.224764 -1.6562691 13.825182 -7.0282917 -7.99247 3.7453775 1.4126127 20.65351 -5.4369316 -2.303481 -4.5593567 9.009178 0.056636244 -1.6113288 -8.454364 15.497732 -1.8363193 2.4954903 -5.2897444 -4.467341 -0.947313 16.340178 8.686222 5.3330326 1.0870736 -3.5661392 7.999897 7.349087 -19.965761 -4.807344 -4.6093583 0.52586424 -10.114025 -1.2074453 -4.0132713 7.4744015 -2.6607594 5.349917 3.2976265 11.65143 -7.792838 -0.6259368 7.096156 15.916988 1.2295375 24.28375 5.8093452 -0.08692774 -14.503616 -0.568198 2.85209 1.0032572 -6.8378663 -8.968282 -0.38839442 15.673554 -8.8268 -0.2289682 -7.877857 8.632643 -5.7717395 19.820871 1.334836 16.252104 -7.982643 3.4912345 -19.795918 -3.518964 9.356752 8.21524 9.0354805	3-hydroxypimeloyl-CoA(5-) is pentaanion of 3-hydroxypimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-hydroxypimeloyl-CoA.
251690	0.119885415 2.2731593 -1.7132902 -2.0225093 -0.83720976 -2.8060088 -2.2500486 1.9191577 -0.9741417 1.0647569 4.8614373 -4.520806 1.9261996 7.485433 3.2871861 -0.82370615 4.353676 -0.16763933 -6.6317635 2.1620545 -1.3261069 -3.5816848 0.30961463 -2.526331 -0.22293591 -0.5896814 0.6798081 4.745284 -1.9303806 -1.3744146 -0.2233519 -0.61692303 1.9808159 2.7028172 1.4295421 3.8101015 1.3065206 1.3165054 -0.20907106 -0.445039 -0.5448664 -0.15962371 0.59443945 -3.881036 0.40228063 0.64394236 4.527552 -2.218856 1.6048626 3.4517884 2.717311 -0.77279305 1.284523 1.9993352 -0.89799845 1.5108659 -3.9002693 -2.2659144 -1.2295042 -0.1136305 -1.5547562 -0.80911684 -0.4400236 0.6510744 -1.4175004 -0.3672077 0.64412516 2.0619066 -0.17987908 0.17773324 2.9246144 0.700797 -0.8486338 -0.397168 -1.4486343 -1.8998762 -3.7288008 4.555487 4.8397756 4.189873 0.47878796 -2.4530635 0.33640388 0.3229003 -0.20814371 -1.0531555 -0.60805106 -1.4978878 4.175562 -2.3099182 -1.5691783 -1.7376403 0.2908029 0.023976259 0.4229672 1.3696997 1.0671763 0.9669578 -3.0546508 0.22769096 0.5074147 -5.022143 -4.3634996 -1.3058534 1.6589984 0.2751608 -0.6633646 -2.4033988 2.173539 -1.8193159 -2.908212 -0.7728418 -1.2882953 -1.1231139 2.710514 -2.2638144 1.0412421 -0.43334365 0.6346215 3.6819432 2.3215284 0.40956882 -2.1446712 -2.033027 3.4524539 -4.3398356 2.8406322 1.9499223 -1.7562131 0.25945434 1.1779233 0.37090108 -4.249436 -1.6996818 4.244126 2.4408684 0.110474125 -1.5228106 3.300067 4.2052517 -1.4848098 -1.0357482 -2.1809561 2.2846527 4.6475754 -4.3312035 -1.10373 0.87908643 -2.9878542 0.05582162 3.5775244 -1.2039458 -8.012613 0.8304244 -0.98105705 1.358639 2.795162 0.9080676 -0.30215797 -3.5411782 -1.7865067 1.3973634 -0.8464092 -1.5334966 3.733994 -1.1713309 3.7033334 2.4626992 -0.3368703 -2.4838529 -0.9325058 1.6854357 3.2680087 -1.5949991 0.41121113 -0.9177649 2.1961763 1.2556123 -0.92494947 1.4216926 2.4529338 -1.090365 -4.291656 -1.8132731 1.6942304 -1.7798936 -3.2079964 0.91928893 -0.45379415 1.3920664 2.7842696 0.6920996 0.64806414 -0.01172173 -3.0070574 0.069583826 1.0369582 -2.622659 -0.55142665 -0.70577973 0.6571027 -3.2948172 1.4257201 1.005022 -0.95144504 0.3456862 -0.5314765 -1.3392286 3.4560146 1.4751763 -0.40506238 3.4765134 0.43059438 -0.46283057 1.2593912 -1.5656216 0.6158369 1.6888123 0.14474177 -2.0294557 0.31813505 -2.2343583 -3.3333042 -0.21203423 -2.6729014 -0.54929155 3.0676541 -1.7846112 -0.3982048 -3.011796 1.8580166 4.281008 1.3972995 -1.5509483 -1.4075427 -0.6434568 -1.6349349 0.15536705 0.64007944 -1.3877759 0.17536168 -2.482056 -1.3555677 -0.24182627 0.9647944 -0.49164122 -0.0051938593 0.9330189 -1.1478568 1.7810887 0.26188254 3.5984368 1.5025291 0.5668007 -1.3113451 -1.4819068 1.4963659 -2.4221506 0.8324866 -2.5962105 0.22478265 -2.7182107 -2.8468583 1.0133452 -4.969834 0.7414684 1.0843827 0.3268173 -0.10421494 2.6997328 0.94296956 -1.1041788 0.16027266 4.371348 2.760434 -1.8578498 2.7472997 3.5487833 1.3565577 -0.60314494 -5.12315 -2.2637763 -3.1087554 3.1188815 3.027795 -2.7624633 1.2223274 0.39692596 3.3721917 1.1277792 0.017894894 0.46236596 3.1281314 -0.93288076 -0.061501503 -1.9501795 0.6756909 -0.94387966 0.4126433 0.6952115	2,4-dihydroxy-6-methylbenzaldehyde is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogen at position 6 has been replaced by a methyl group. It is a fungal metabolite isolated from Grifola frondosa and Phlebiopsis gigantea. It has a role as an apoptosis inducer, an anti-inflammatory agent and a fungal metabolite.
5459787	0.48378432 1.6682651 -0.8210486 -2.7882612 -1.0375779 -3.8115773 -0.9352465 1.4432896 -1.7456524 0.45693082 1.5941706 -4.5295978 -0.05568365 -0.42798692 -2.4166772 -2.144418 -2.5838737 -1.0436538 -4.3656254 1.8058714 -3.9219089 -3.131493 -2.166657 -2.4367085 -1.3442678 1.3659935 0.27747902 1.0326138 -1.1300621 -3.1399722 0.29007006 -2.2729056 0.14783612 1.6064433 2.6758113 0.48804826 -1.1929177 1.3751036 -0.24924313 3.5082145 -1.1816998 -0.9899619 -0.97854024 -0.5250238 -3.301671 0.588767 -0.7366818 0.59432256 -1.447791 1.5030608 2.8566852 0.35898662 -0.2034933 1.2366024 0.98615885 0.006143667 1.867016 -0.8582083 -1.1853523 -1.6990912 -1.0872388 -2.3031225 3.0257208 3.2007713 -2.0727053 2.1478138 2.2626889 1.9511197 -1.0160073 0.44032347 0.64331114 2.6046004 -3.4461331 -1.2976913 -2.600025 -0.16202778 -1.0465523 0.33055612 -0.0068021417 3.5229635 -2.7924855 -1.0625947 -0.8130377 1.5101639 1.6589365 -1.909953 0.34179786 2.0637336 1.6040075 0.44844896 -1.7446345 -0.08061491 -1.4175104 0.8246132 -1.3201659 2.1406898 0.41569507 0.03427793 -1.8359002 0.9987208 2.3225458 0.48298264 -0.66866195 -1.2855382 -1.0464785 -1.7039309 0.31437802 0.034084126 -1.1092852 0.018257432 -0.7358588 -2.1417222 -2.7547665 0.5596871 1.6495062 -0.38390338 2.454101 0.7284327 1.8106556 2.0622816 1.1071911 -0.7818532 -3.1636662 0.5255232 -0.33477685 -1.8856022 3.316405 3.7512882 0.13270554 -1.4110795 4.6860414 -0.38755217 -1.6581901 1.5268463 1.9614811 -0.33562872 -0.7970981 0.1981395 4.176166 -1.2871664 -0.2210263 -0.2323541 -0.119956195 1.9433689 3.7531774 -3.6380231 -0.78346384 2.4820395 -1.4361572 0.31525385 0.724614 -0.22845161 -3.2615495 0.7964785 0.13377155 0.7373567 2.439566 2.018474 0.87403667 -0.69992787 -1.7948817 0.56043315 -0.67628306 -3.1289778 0.6493628 -3.344341 3.8166745 1.5011752 -0.40636715 0.071365535 -1.3366994 2.34394 0.67205226 0.21197028 -0.285034 -1.5139161 4.5503755 2.1329403 -2.6793904 -5.620936 2.7518237 -0.4605104 -2.3377466 -0.64019036 2.6536288 0.98452187 -1.4556396 0.20087656 2.357638 2.611291 3.0180447 3.5924761 0.60666907 -2.2735589 -1.7214962 0.6320921 0.43818262 1.3083202 0.6090871 -1.4621924 -2.5070593 -0.91223466 1.0143532 1.0724164 0.71674716 -0.5421382 1.6336175 0.09411669 2.2158868 0.87473863 0.37389565 -0.54650676 -0.7575809 0.7678629 0.2783749 1.389776 -1.7023892 0.26147887 1.3375 0.6256468 -0.6786988 0.061580278 -1.7358216 1.263653 -5.5209184 0.09084591 -1.911416 -0.5379751 -2.9381151 2.4269984 0.02104196 3.420814 -2.1862197 -1.9039413 2.2137053 0.36635366 2.5264947 -0.8222005 0.3203597 -0.6889562 1.0484692 0.6052181 0.5534309 -0.5421455 1.2381161 -1.2484862 -1.2208518 0.0029439554 -1.3442968 0.325393 2.1848145 1.5660946 -0.6267858 1.6460456 -1.3505602 0.79813796 2.2025225 -2.8586733 1.29253 0.6032139 0.37305942 -1.7588598 0.2688568 0.018711247 2.0980446 1.1754037 1.9416299 1.3459779 2.535205 -0.6837536 -1.5996182 -0.28605476 1.5310944 1.5561693 3.0912614 -0.8825194 1.7301412 0.11215456 -1.0351542 -1.6334593 -2.3465228 -1.5594786 -1.5610209 0.7564254 3.4373858 -1.1592369 0.40543064 0.9166475 1.3382108 -0.8583631 4.9971657 0.18123664 1.9205498 -2.779766 -1.2269686 -3.4611945 -0.32190722 1.387737 1.3895586 1.0683249	(2R,4S)-2,4-diaminopentanoate is a 2,4-diaminopentanoate that is the conjugate base of (2R,4S)-2,4-diaminopentanoic acid. It is a conjugate base of a (2R,4S)-2,4-diaminopentanoic acid.
25195447	-1.6683913 8.162164 -9.604119 -0.24999519 1.1546396 -6.73549 -8.189627 4.0725937 -10.619615 11.930976 9.25457 -9.346696 3.7899573 9.251691 11.5257225 -4.8704133 2.5626345 -0.65998 -14.991163 6.3849583 -6.205188 -3.5673573 -1.64065 -5.4239945 2.7407327 1.1342356 -3.7211585 8.097201 2.0325456 -15.354201 -0.017968997 0.03804142 -0.98250043 7.6211295 4.302788 3.187884 -0.07656884 7.793017 2.759462 -4.0032854 -2.600974 4.059132 5.1837735 -9.09478 -1.4494262 -2.048645 9.008956 -8.177867 -4.214272 4.1216946 11.393467 -4.758409 8.773852 3.5827794 0.3234365 -1.2871256 -3.31306 -8.903691 -6.2559166 -0.11123909 1.7750355 0.29353 -0.9471309 3.4661467 -5.0168896 5.437697 -0.028092392 -2.6182404 -3.3837655 0.24627185 -1.6989617 1.2872279 -6.0796776 3.3204434 -2.5182054 -1.9091363 -3.4790637 3.66419 9.347378 7.520896 3.6778905 -3.83326 -0.32065028 2.7460992 0.99758965 -2.7794697 5.2860622 -2.8153293 5.659866 -1.5476329 0.8650881 -5.7865214 -1.3518014 -1.538424 2.9355977 1.6494838 -0.22347753 -3.414686 -4.9655128 -3.4900358 -6.862777 -6.675431 -3.747434 -0.9352963 5.035746 2.7927117 1.3479294 -8.390917 -1.0704681 3.9480228 -9.461819 -2.825038 -8.645233 -5.0562196 6.1319737 0.44306242 6.388282 4.9729424 -3.3744874 6.812779 4.028409 -3.975203 -2.620145 -0.13788584 9.850843 -10.226634 6.559493 8.902313 0.9116224 5.773479 11.636219 -1.0155995 -12.298702 2.618193 3.4041696 3.6092243 -1.4297857 -7.302461 -0.83871984 2.7535007 -4.5274506 1.4422891 2.156984 1.3532579 9.375344 -3.289385 -0.17966703 -0.79411346 -6.8664474 2.125241 10.194194 -12.0373535 -13.252479 4.753232 -3.7848704 -5.2828584 1.7189857 -1.6646631 1.1128176 -7.463954 1.3479816 -2.000068 -7.2573943 1.1604108 8.590593 -4.1928606 11.795116 9.074712 -6.2921534 -0.66784215 1.6664155 0.25198242 7.0963554 4.0907 7.8912444 -6.2364564 6.2514653 -0.50323206 -10.080228 1.1622877 9.656403 2.8674011 -6.552625 -4.304681 4.063185 -0.41936582 -14.188796 7.598823 -3.657422 0.1309207 10.128255 -1.9556134 -0.98760456 0.2824165 -3.6238544 -4.336719 8.027709 2.278568 1.0120482 3.0501416 3.8154066 -14.655915 0.7526449 -0.4486087 3.9532125 2.345252 2.5213401 -3.4718494 5.303653 3.5064473 -5.4821324 15.107305 7.895553 -0.34931022 10.139102 3.1583743 -3.2084026 9.214856 0.14442286 -4.5214005 3.022822 -14.055663 -7.596753 -3.820297 -6.680891 1.5261723 7.8632865 -3.3913808 4.7320437 -2.2458677 6.034073 14.8960085 1.9613814 -4.1910067 -2.041985 3.9715352 -6.5849156 -1.4500923 1.1026533 -5.6711063 0.2237412 -5.054008 -3.0642664 1.5351045 -11.255497 -3.358159 6.138081 0.3280074 -9.039142 2.988387 2.9224129 5.6982527 8.402351 4.932656 -1.7053503 1.8682369 4.818663 -2.8948314 0.20257433 -9.039663 -0.6662949 0.19539192 -8.359456 3.4107378 -8.922988 -0.11452405 -0.41940534 -1.0713613 1.9732441 9.298868 -0.82567227 -2.1527655 -0.087140754 9.122711 12.212599 -11.388014 3.8630898 11.275693 4.9482245 -4.451995 -9.874702 -10.191475 -3.820242 12.049829 4.033552 -2.655328 6.2839785 -1.0870669 3.9664965 2.5114799 -1.1087259 2.1553595 7.6788144 -2.9270558 2.5718513 -5.4447436 6.6704063 4.2671914 2.8528287 4.584895	Malachite green isothiocyanate cation is the iminium cation of malachite green isothiocyanate. It has a role as a fluorochrome. It is a tertiary amine and an iminium ion.
24892787	3.9753747 14.198193 -2.6586616 -8.024753 -9.727098 -16.476372 -12.1155205 1.0464306 1.8089473 9.778654 12.173968 -7.8441973 -0.47207153 12.4419365 4.9478664 -2.6840346 16.284576 -1.7083099 -23.573536 9.154488 -1.7265222 -17.73835 -6.1966834 -3.69512 -8.711086 -4.790032 -0.4718303 19.791483 -1.8099285 -14.947263 0.8427517 -5.324638 -1.9939228 10.03566 12.450383 3.2909393 -0.5890614 11.975278 -3.2778547 -0.12002431 -9.542298 14.147348 12.992851 -11.188004 -6.629535 -8.596172 4.4363737 -0.117794424 -2.9781806 10.733849 17.347273 -7.7249556 7.1163507 2.4430528 4.154604 5.2744465 -7.278183 0.8294858 -8.498463 -0.18468468 6.9985003 -7.4382267 -3.1154215 20.675934 -8.924001 2.9435425 6.437631 5.4450946 2.219119 -0.22389543 -6.4352913 8.162104 -15.355546 3.2315311 0.4112623 -2.8442268 -14.220843 16.702177 7.4095416 16.486944 -5.3155246 -5.0031695 1.4131138 11.308049 -2.042676 -10.13317 7.3901467 -7.1174717 19.42236 -4.4960723 0.49697125 -5.892344 -3.9169905 6.484169 -4.7753153 6.162282 7.241241 3.9466825 -9.8207855 -7.7960925 2.8688753 -13.391042 -13.066469 -4.8387537 9.480648 5.098163 -3.5736163 -18.02171 -2.8096745 9.209819 -7.466778 -1.6938536 -4.252342 -4.5997066 17.670124 -8.01847 4.8009696 4.1266894 6.6575813 11.302432 1.6870644 0.24536447 -7.8837447 -4.4395533 15.051017 -21.974257 16.331242 10.166089 -1.459237 10.210454 8.870992 3.3483846 -18.66792 11.331731 19.025095 7.4242935 -0.57320905 -3.0304384 12.98627 15.620639 -5.88433 -1.7778194 -6.2603493 3.0286388 18.834126 -16.897738 -7.47559 8.758029 -12.119286 -0.8597527 6.939795 -4.6340103 -22.465391 5.0715775 4.186458 1.6000113 10.7045555 6.856779 11.800967 -14.434496 -13.085386 1.6380252 -6.464103 -7.341343 -4.6651073 -2.3012764 28.086342 13.3995 -19.610353 -6.8802886 4.561393 11.786657 7.5096073 5.8131013 -3.198935 -7.626317 10.676842 13.232405 -9.156149 -2.051768 2.492509 1.0341101 -18.239143 -1.3233495 2.9447803 0.014839366 -16.612713 7.674177 2.5945528 1.791494 13.93321 5.2910404 2.5353825 -5.786079 2.480766 -3.2484183 16.790981 1.5377086 0.19736114 5.084006 -3.339036 -8.8889675 4.8498163 15.529387 6.200852 2.851821 11.456128 0.35131708 12.576003 12.558018 2.6369476 3.2737036 -4.099698 -8.559871 4.0544167 5.5830946 -4.2777243 3.4318547 5.7102165 0.81767064 3.9446232 -10.168634 -10.103382 1.4550357 -12.628547 -5.6891203 1.9425468 3.2974672 3.1063085 4.3039145 9.76376 14.605785 2.5868769 -4.500864 -1.2740401 5.2622123 2.1562648 -1.1139716 -7.896429 -10.738951 -3.307968 0.36541358 -8.640903 2.3029718 -4.4840255 -9.483471 -0.18208769 3.0080295 -9.960992 -5.589109 4.326757 7.452188 -4.2340117 -2.1303158 -2.7613144 9.199382 5.1496944 -7.680609 3.9578226 -1.1681594 -8.064735 -4.34043 -6.5818787 -1.3158354 -6.9571238 -4.689857 -2.884762 2.223252 4.890692 -0.8563002 3.3850977 -7.2731724 0.90903044 17.750462 15.792534 -4.334081 0.06970838 4.6391087 -1.4825568 -3.3785462 -19.822735 -11.189362 -6.922773 10.882189 3.5345438 -8.89846 -0.71771 -2.9193058 12.592301 2.1392574 10.098038 -2.7273326 23.269459 -0.13040893 -2.8596764 -22.486444 4.568662 -2.6481533 3.9555612 14.500922	3'-N-debenzoyl-2'-deoxytaxol is a taxane diterpenoid that is 3'-N-debenzoyltaxol which is lacking the 2-hydroxy group. It has a role as a metabolite. It is an acetate ester, a primary amino compound, a taxane diterpenoid and a tetracyclic diterpenoid. It derives from a 3'-N-debenzoyltaxol. It is a conjugate base of a 3'-N-debenzoyl-2'-deoxytaxol(1+).
98888	0.92572904 2.978249 -0.34639633 -1.6999991 3.0660362 -0.17272277 -3.4335353 3.346194 -2.3718364 2.1072078 1.3678796 -2.7370236 -1.3483667 1.0051383 -1.4876609 -0.96749854 1.8505393 0.1937231 -2.702079 1.4643877 -2.6429965 -0.1340386 -5.0850816 -4.9267926 0.28464 2.3993688 1.215324 3.4533646 -2.6200416 -1.9758941 0.11773271 -0.5601398 -0.51929927 2.5970268 0.56323004 0.4823594 -0.26016584 3.5570188 -1.6192763 0.7357149 -2.338009 -3.0750635 0.7700046 0.7238295 -3.2594652 0.8361635 0.7627211 -0.93552303 -0.38156992 1.1750433 -0.013221502 0.8063618 0.62067723 0.16055545 -1.398549 -1.0979388 1.7191958 0.053594723 -0.89756 -2.4581118 1.0611529 -0.32620856 2.289361 2.1477916 0.08467351 -0.24110013 0.11284409 -0.12404023 -0.4896599 1.1846851 0.465319 0.22209439 -1.6036798 0.23676261 -0.16322061 -0.51887167 0.9920504 3.2654223 2.817806 2.6668646 -3.529409 -2.5233924 -1.1421103 2.7205799 1.3149445 -1.9618157 0.7645263 1.3047973 5.563768 -2.0447886 -1.0331709 0.87508184 -1.0372094 0.6740464 -2.4123614 1.0057691 -2.3140872 -0.84654856 -0.017682284 3.6756861 0.16612567 0.41224974 -2.1119046 -0.086880445 -0.46823066 0.9121682 0.848675 -0.36017516 0.5258005 3.207213 -2.1047926 -0.4632702 -2.297672 -0.22459134 3.9041967 -2.329048 -1.0615122 0.2611227 0.26104927 3.5182598 0.7885678 0.6700397 -3.1559896 1.471387 0.30548084 -3.4036086 2.9411476 2.4445944 1.1640317 3.6846092 3.359487 -1.7394977 -2.726106 3.5044425 2.7140024 -0.72898823 -0.5786612 0.6967555 3.8717384 1.8256351 -1.1415199 -0.17030692 2.2280595 2.7546613 2.0953522 -2.5204196 -3.1291037 5.2752156 -3.9921927 1.3949339 2.0297458 0.3132165 1.1294198 0.66170925 -2.253668 0.64183104 3.2873435 2.4279795 3.4417822 -0.87425256 -2.5013707 -1.4348592 -4.892031 -2.4334388 1.7349869 -2.519709 3.5721893 1.6407204 -0.973737 0.27471042 -0.74707526 -0.12743422 1.0932367 -1.6590182 0.40882224 -0.5980948 2.3541412 2.3929405 -5.556049 -3.5029457 2.6554239 -0.21366991 -1.1086994 0.12140322 3.1767647 1.9766884 1.7989362 0.04014746 0.5469013 1.7716385 3.5017874 1.4219759 -0.00476864 0.13310736 -2.8257911 1.0843143 -1.1361064 1.1480098 1.4365989 0.03612365 -0.037254855 -2.5657277 1.0821159 1.4783143 0.63505304 0.4290672 0.6308938 0.30876943 -0.5442407 1.5458071 0.15096435 0.045926522 0.8236553 -1.4909141 1.5626947 -0.12418316 -0.98798 -2.6081116 -1.100198 0.98527646 1.9978173 -0.012657493 -1.5317411 -0.14308593 -3.481464 -1.5461773 -1.7941707 -0.15878603 -0.02932819 0.88185734 -2.236004 -0.90422404 -1.3293883 -0.7295919 1.01834 1.6696752 2.0001998 0.91720486 1.0543083 0.044706404 0.8718388 -1.117699 -1.1866987 0.19644314 0.7715484 -0.98377806 1.5943376 -0.10239691 -1.3272818 1.8886498 5.0540648 0.9228321 2.3043766 0.39711976 -2.1264615 -0.73017263 2.0240355 -4.01184 -0.33029604 -2.7227125 1.161118 -1.7902576 -1.3310571 0.22436683 1.3478899 -0.36054477 1.2106993 0.22850867 2.9653122 0.26257986 -1.5608895 1.135144 0.8670396 0.6010902 3.830103 -0.67370206 -2.3208156 -2.174553 -1.9420385 -0.09838802 -2.4249945 -1.9879831 -1.9175333 -1.48566 3.5840993 -1.2563428 0.813028 0.62339693 1.0403527 -1.0447651 2.2541263 -1.1245644 3.1398094 -0.4134696 1.0738491 -3.794742 0.7450328 0.25775084 0.28815362 1.6458503	N-(2-aminoethyl)-1-aziridine-ethanamine is a primary amino compound that is ethane-1,2-diamine in which the hydrogen on one of the amino groups is replaced by a 2-(aziridin-1-yl)ethyl group. It is a angiotensin-converting enzyme 2 (ACE2) inhibitor and a potential therapeutic agent for treating SARS coronavirus infections. It has a role as an EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor and an anticoronaviral agent. It is a member of aziridines, a secondary amino compound and a primary amino compound. It derives from a diethylenetriamine.
91850756	-4.3302526 4.919391 3.1493537 -1.3467541 0.22270162 -17.707182 2.575403 -0.5343431 10.144278 5.0509367 0.5163367 -4.4139023 -7.518209 2.7642646 3.945391 -2.4074433 4.691696 -9.178968 -19.858341 9.669315 -5.156581 -15.044542 -10.742023 -5.063955 -6.437245 1.3485506 3.979527 5.7277846 1.1496335 -6.617394 2.6721933 -2.6349945 2.9247398 8.306723 13.634419 1.7212844 -5.105409 9.232049 3.3739693 1.0595087 -8.652175 4.7787943 -1.0342319 1.0097338 -3.5269434 -0.19083077 -0.5786742 7.147101 -1.5663899 19.089834 7.144746 -2.8119454 9.748104 2.904954 14.1861515 -0.58089685 -3.0627904 9.929359 -2.8913121 -2.9763758 5.2954144 -6.298877 2.771659 4.3748927 -6.9329796 1.3672314 5.560987 3.2720277 -0.5855756 -5.9282837 1.4714191 4.3376656 -11.733439 2.7231886 -1.0762532 -6.2655973 -16.314526 8.685466 0.36996195 1.9157407 -10.247926 -7.2239265 -6.171129 3.3291783 5.9559727 -3.3183284 7.9819837 2.490106 8.3550825 -2.1246195 -1.7119046 0.8552694 0.014808163 5.773448 -2.5148997 -3.1762013 8.708554 2.2748842 -0.66923517 -3.3821044 9.271922 -0.72381735 -13.05582 -1.1145432 7.3962564 2.4180725 -3.0849144 1.1906075 1.6963961 6.1512356 -7.7977324 4.853249 1.8097115 -1.4049754 12.756934 -9.133755 -3.1310892 6.244519 8.615721 8.096646 7.485966 2.9512336 -9.36169 -3.5891867 7.4497166 -16.368689 15.821712 8.296895 -10.661815 8.37929 0.7482387 6.055701 -13.495877 16.566538 18.387375 2.882508 3.4334555 -3.3089619 17.534191 12.611595 -6.574215 -0.79475033 2.965917 5.4893227 20.093954 -9.147262 -6.7232933 15.540552 -11.714752 1.1873177 6.5641 3.5770507 -9.853014 4.902051 1.4287064 3.3106432 16.967743 9.268444 19.098225 -4.281631 -17.97163 0.28585184 -9.350451 -1.4896231 5.4961424 -3.0425162 24.112387 8.019985 -11.809714 0.41817862 7.1599283 10.518368 8.362547 -1.00543 -3.1164181 -0.67112315 14.408906 14.0589285 -3.7201083 -3.0881982 -8.675836 1.6241035 -9.0053005 1.1631894 0.928008 -2.6921182 1.343601 -6.5368366 3.673002 -0.07338942 7.282278 4.6504593 3.0269878 5.326449 0.6215298 6.4226522 2.5456982 1.5643167 2.452916 2.2712862 -0.47082323 -2.3169854 4.6534038 12.312786 3.638443 -0.9649142 -0.12975755 0.62351745 0.07905778 6.5445294 1.8329922 -2.1968684 -5.5097322 -2.8051684 -3.9425373 8.197611 -3.2005975 -0.40028483 4.919003 -4.3098416 -1.2983154 1.6106297 -2.7656498 9.348534 -4.434404 -7.6007304 -8.285657 4.257291 2.2894816 5.8572793 -0.8330159 2.0622287 0.5626134 0.75717306 -1.6583955 1.8140556 7.964775 -1.0847296 -12.808554 -5.693943 -1.8668483 0.24321531 -0.25755033 -3.572997 6.99037 1.6737343 1.9168664 -5.8396072 -3.3745105 -1.4571342 3.973185 3.446554 -5.3188143 5.261601 4.5597677 6.56622 0.9454953 -12.495792 -5.0453606 2.876726 -5.0958066 -6.7363033 1.6503634 -1.7482455 1.4770646 -3.0788798 6.132711 6.4423423 10.553467 -3.1078832 1.0527058 0.23906723 2.2504826 2.1759374 13.155512 12.069633 -2.3361025 -5.8275046 7.0811357 6.658224 -1.592915 -0.84872264 3.4923236 0.7381607 9.177007 -8.595874 -4.598105 -2.2251246 11.052767 3.1051269 7.3516445 -6.7420783 16.012218 -2.2234583 3.4464445 -15.686455 -2.6514435 -2.587184 8.348755 4.1470056	Beta-D-GalpNAc-(1->4)-alpha-D-GlcpNAc is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides.
21859	0.87077 1.9703467 -0.37779382 -6.059409 0.3689709 -4.2200403 -0.8956071 4.61823 -3.8938632 1.9908419 2.5981634 -8.3887205 0.20376536 -1.8511502 -1.8825781 -3.4142816 -1.6942095 2.639576 -6.686985 -0.21195997 -4.9745755 -2.9994576 -0.735067 -10.542597 -1.869521 5.530839 0.653114 7.273001 -4.7320075 -4.229558 0.76519865 -3.7713964 -0.6191448 5.5779877 5.318378 5.0918903 -4.5418367 10.393928 -2.6575558 6.335536 -1.8692719 -6.372512 -0.57543164 -1.8990862 -9.228876 -0.81124306 -1.7624558 2.5981789 -0.09231007 5.7645426 5.119388 2.6488218 4.2186465 5.1609583 3.250409 -5.2506 1.7057763 -1.439115 0.74484116 -3.1165643 -1.8670155 -9.373868 1.8940655 10.409291 3.3556662 0.65280694 0.4167793 0.32290912 2.0445082 -1.984572 -0.09032634 0.33120832 -4.521272 3.8355668 -2.0109353 -0.97323585 -1.2779675 4.411479 1.3962612 2.2222965 -5.2353683 -1.2458448 -0.42393368 5.794565 2.1536381 -1.3573527 2.0696158 2.4176013 9.604889 -4.5920773 0.6832954 5.075909 4.031377 -0.66539156 0.49887916 0.068298325 0.23596299 0.27419007 2.5728512 6.007937 3.7049525 3.005926 -3.9841886 -0.7735238 -6.3264804 4.0471044 -0.20091939 1.6345577 2.3235323 6.9076777 -3.5807357 3.7322392 -6.8381515 -1.2871956 0.105752826 -1.4149543 0.28310552 3.552094 3.6349645 8.389356 7.8478074 4.030236 -5.532575 0.26226315 1.5617406 -10.602584 5.6127305 8.478006 0.59692025 3.2414474 10.070637 -5.9393244 -3.6890838 2.596469 4.3075624 -2.4461956 3.2242339 3.1278112 11.912484 -1.0316164 -6.188594 0.8640645 -0.17818418 4.5733204 8.299722 -12.760566 -4.927069 7.78282 -6.439395 0.9675821 1.9055912 -1.5979352 -6.48143 3.336206 -3.5518434 1.7321365 4.353734 8.024902 10.9031315 -0.4568272 -7.5706806 1.8595071 -4.188768 -6.439622 4.5649943 0.4015759 5.196278 7.363701 -3.4525406 4.675052 2.133239 6.793845 -0.9517858 1.2050731 -2.3761532 -2.0145805 10.146431 4.870755 -10.975165 -11.3321085 2.2512448 0.4101526 -3.7120585 1.7341018 6.3089285 4.308654 -2.6352463 1.4856173 3.8793867 8.601001 3.2203631 9.844313 -2.4569707 -1.711011 -0.90106326 0.52797174 1.237504 6.1693854 4.659172 0.99430025 -5.8886676 -0.14801547 2.5845494 4.1169276 0.3098661 -6.6172047 1.8069354 0.31278747 0.81272745 0.62825507 -2.345024 -0.9981749 2.677573 -7.371461 0.9360187 -1.381884 -6.28917 -1.173927 6.800964 -2.5657756 -3.0282805 4.006929 -4.673126 3.7170131 -14.435273 1.6940646 -3.4630122 1.7044921 -6.279984 6.649866 0.2056494 1.8914456 -5.7269917 -3.71861 1.2977159 0.23821306 8.304971 0.5432343 -3.018429 0.897799 -2.057441 -1.5392902 2.4320421 -1.3549503 2.7314732 1.9564881 1.8084414 -2.0185783 -4.031207 4.2827487 5.3515887 -1.0675384 -1.8259448 2.2374804 0.31406724 -2.3731961 4.8419323 -5.175485 -5.2494287 -2.6577907 1.1190981 -4.6767335 -0.8184249 -2.1466 3.6741512 0.84360075 1.0993029 -5.4961934 5.32876 -2.7283738 -4.2855515 -3.6473932 1.3057256 2.8018308 1.1182054 7.5647993 -2.6239119 -2.3047805 4.0729766 -4.2676992 -5.9658394 -0.25940174 -1.7672353 -1.9826268 6.741776 2.3918736 0.25692418 0.28901622 5.4566355 4.17766 7.580001 1.729041 4.8084745 -1.3870411 0.98298866 -7.094327 4.0225544 -0.7336169 3.7833827 4.598128	16-methylheptadecanoic acid is a methyl-branched fatty acid that is heptadecanoic acid (margaric acid) substituted by a methyl group at position 16. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a heptadecanoic acid.
6857470	2.7349966 0.7734172 -0.5958655 -1.3476515 -2.2280824 -1.3921361 -1.5850086 0.46497923 1.8744835 3.4258854 4.440035 -2.398067 -2.0550034 4.1899204 1.7167766 -0.9346203 7.032116 -1.1863855 -5.5118537 1.3674369 -0.50800407 -6.193358 -3.0746894 1.5696014 -3.6760747 0.79337895 0.053829767 6.3196607 0.20214878 -4.3245378 0.78841156 0.5847634 -1.0511048 3.1445193 5.5910225 -0.35699135 -0.39787605 2.6714146 -2.1718845 -1.705249 -2.3548477 2.0324903 5.7892957 -2.6563458 -1.2779216 -0.8086383 0.06203963 -0.0883984 0.14395797 2.9855018 2.0749831 -3.5035717 3.256574 0.14361 1.1538211 4.692015 -1.5325022 3.447318 -1.2345252 -0.3745374 4.73416 -2.9028764 -0.89355874 7.112043 -2.7475612 -2.4974654 2.1411815 2.890432 0.6852124 -2.3542888 -3.7521138 0.16311528 -3.9164689 0.23568928 2.5458488 -1.2880592 -0.8559029 4.526028 1.7868788 1.9949601 -1.5976853 0.23443733 -0.32172772 4.618376 0.24605511 -2.8629427 1.8308678 -3.2045605 5.3317275 -1.9243697 2.6149344 -0.48047984 -2.1444576 0.31812042 -0.69005823 3.0255702 -0.44694406 2.4001257 -2.3441732 -2.0738285 0.5663233 -5.599263 -2.8382857 -0.12752718 4.0820694 3.5697005 -3.139005 -4.3829346 -1.8729652 3.6650558 -4.123194 2.98396 2.577357 -1.601061 4.428573 -3.5719936 -0.7521498 -0.7547285 2.72189 4.8874593 1.6901108 1.9733365 -1.2189342 0.06001598 4.2465878 -6.0913005 4.5673137 0.8500775 -2.5049324 4.2519493 -0.211053 1.2388777 -4.120153 2.5146978 4.9038568 1.6040441 2.1317549 1.168586 3.7911396 4.354306 -2.0297127 -0.649023 -0.09248791 1.2957066 0.8529789 -2.442205 -4.402043 3.0486233 -2.9982514 -1.3419971 -2.0124512 -0.7450291 -3.592557 1.3348233 2.0714617 -1.465315 1.8454311 2.2347684 3.6873546 -2.757738 -3.1755214 0.2514122 -2.5463965 -1.5677818 -4.994452 0.99233675 6.1006784 2.4875555 -4.3460855 -2.2423997 1.3304843 3.463729 -0.005062923 0.5471032 -2.4167356 -1.3305471 -0.43225184 4.34983 -0.59843373 1.3028017 -2.6209557 1.7575048 -4.0493035 0.61804605 1.8593158 0.6485591 -3.0257075 0.5442835 1.0436078 1.3795321 3.5959122 1.714593 -0.014661565 -2.8046584 3.3103092 0.5306803 3.2996943 -0.42710298 0.8866396 2.046549 2.1716738 2.1822362 1.6404332 4.2711725 1.4591249 1.2265406 2.6140814 -0.6237058 1.0381541 2.2681544 0.2893663 -0.41653848 -3.3557901 -4.2309594 1.1533551 0.7446929 1.145687 -1.0421336 -0.7455139 0.771811 2.4520874 -3.3277209 -1.611444 -0.21848503 0.12725599 -3.7404113 -1.5085399 0.79060346 1.4440775 3.156265 0.80894095 0.09117417 1.4833356 0.16615137 0.055685647 1.117224 1.9393089 0.47213322 -2.5604692 -5.2643814 -1.8808597 0.22305016 -3.4873583 1.3078164 -2.5926332 -1.0256313 -0.77404046 2.2327743 -2.645433 -3.2477422 0.67296445 0.6270269 -1.3384864 0.2094038 0.3937102 3.6334085 1.9925511 -1.6135749 0.42641374 -0.26853445 -3.564774 1.0378181 -2.023968 0.7979179 -2.2048786 -2.5949001 0.59938735 -0.89072037 2.6657085 -0.8178371 0.60280967 -1.7418879 -0.8771103 3.4183457 4.1339335 0.62498343 -0.58838457 0.9002515 -1.9877243 -2.2848537 -4.73582 -1.0437076 0.63226056 1.5987111 -0.4653256 -3.1108556 -6.3344216 0.20651318 5.4908543 2.7945132 2.4499626 -1.9594116 7.437417 1.7098142 -2.57489 -6.567574 1.1966778 -1.0665418 1.5269467 3.0350268	2-endo-hydroxy-1,8-cineole is a cineole in which the 1,8-cineole skeleton is substituted at C-2 with a hydroxy group oriented endo (R configuration).
15983960	3.2627335 3.4934878 -1.5050699 -2.48579 -3.4040174 -2.8648887 -4.664156 -0.44568932 -0.30097815 6.3754525 1.391582 -1.8432736 -0.35601187 8.322596 0.72207475 1.2270043 6.379388 -1.944545 -5.1165614 5.117954 -4.4910736 -5.4547887 -6.306791 -2.8186626 -4.712267 1.1266052 0.84183276 9.292828 0.38592103 -2.1566172 0.9394847 0.3199535 -1.0559624 2.533301 7.1490393 -0.50524485 -0.6572743 4.18916 -2.8632774 0.1923879 -3.5460937 1.4332929 6.2511907 0.23632936 1.0508202 -3.4965975 2.1080794 -1.8425848 -1.0517659 4.7953773 4.627473 -3.144106 3.4709206 -0.9339322 3.2512834 2.736502 -0.6277166 3.4066849 -1.258456 1.1122668 1.5355697 -3.6305423 -1.9695618 5.886627 -0.87850815 0.811479 0.2809294 2.4509706 2.5353394 -2.1712618 -0.83724046 3.8629608 -2.7933288 -1.5530682 1.4697065 -4.031191 -3.7734745 5.7201576 2.9648147 2.6306586 -4.1902647 -1.0072765 1.299138 3.7141774 2.8501923 -4.775565 4.089855 -2.935324 8.771694 -3.168358 1.1111281 0.38467318 -0.45484638 2.1195111 -2.3161423 2.030604 -0.86382395 0.21696156 -1.7234913 -0.8170501 3.2323468 -5.8852353 -6.833101 -0.8991738 3.5901914 1.0245845 -4.2197185 -3.2691078 -2.5258245 3.8129961 -2.5785372 0.021216601 1.5465909 0.35894847 4.07923 -5.121861 0.19458708 0.74209756 4.217764 3.5250828 1.0752133 1.6910858 -2.108721 -2.0103877 3.8224185 -6.9766045 5.9121227 2.2669387 -2.9443817 4.6699595 3.6981728 1.7981473 -8.432167 3.197175 6.921 2.2845824 3.393858 2.2570899 6.4344254 4.806039 -3.9119778 0.058839746 -1.0897976 3.183593 1.5665466 -4.636292 -1.8861485 4.202289 -5.319617 2.1195896 -2.2842152 -0.9333643 -5.1831527 2.3010828 3.0438647 -1.8448715 4.454567 4.135347 3.3335404 -2.5590043 -5.3545938 1.4588234 -3.293976 -3.0967689 -4.694288 -2.0704815 4.3460364 1.665575 -2.369232 -0.16507828 -1.3646278 1.7637147 1.9237285 0.91302294 -1.923092 -1.9504677 1.2832551 5.2490277 -0.17193379 1.7066975 1.1176398 3.6442692 -2.7594924 -0.69847083 3.4687989 -3.0001688 -2.839884 -0.20360357 1.4073735 2.4106326 4.1590834 3.6941533 2.2186098 -2.087155 -0.22743808 0.59226257 3.0794673 -0.16028401 1.7855517 3.0080216 1.7676246 -1.49365 3.6719398 4.1725616 1.8989296 1.6244853 1.2259734 -0.6830375 1.2388117 4.3872027 1.117351 0.6803807 -1.5036638 -2.3874307 0.70972794 1.9342067 -0.13176158 -2.258682 0.5860822 -1.4813637 1.4058541 -0.8720273 -2.0637786 2.0611181 -2.0697408 -2.4562995 -2.294329 0.7591312 -1.917246 1.5071343 -0.24529247 -0.95565355 4.152795 -2.1725438 1.908488 1.4141356 1.3557183 0.73348564 -0.6538357 -3.8509297 -2.792495 -1.7532263 -1.5507734 0.40847054 -2.1122494 -1.030896 -0.35979176 1.8953267 -1.2118512 -3.2646677 1.5688798 2.0721877 0.05739429 2.755466 1.3756135 2.8659387 3.8564434 -3.8152115 0.17839481 1.2090336 -4.8420086 0.6410418 -3.6189377 -3.1540735 -5.40918 -1.4918561 1.0416967 -1.8388593 2.0475533 0.24606356 -3.3379345 -0.44322214 -2.2970157 1.3019773 3.4396424 -3.3989913 -1.138852 -1.270542 -0.6259221 -2.9954765 -6.6152534 -1.6969513 -0.7302885 1.4636803 -0.09362593 -6.1197724 -5.840532 -1.9271951 4.4117875 2.9972026 -0.78765535 -1.8506635 7.265865 -0.4810239 -1.8698348 -7.2260213 1.7924241 -1.4877572 -0.40652016 4.650834	(+)-artemisinic alcohol is a monocarboxylic acid that is prop-2-en-1-ol acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua. It is a carbobicyclic compound, a sesquiterpenoid, a primary allylic alcohol and a member of octahydronaphthalenes.
6505803	0.39658517 11.155925 -8.848786 -3.3051403 -7.8563027 -8.346174 -12.045193 2.0309699 4.2924805 10.515107 3.784528 -7.493953 1.3363024 21.378971 6.1531754 -1.7479916 11.613843 -2.113214 -21.369463 10.942547 -5.8071527 -14.477373 -7.763718 -4.354312 -8.936524 -1.8096819 -0.673706 16.23312 -3.1123428 -10.325654 0.7860657 -3.2480078 0.9444933 12.217224 13.9714985 4.8652906 -3.5995183 8.598925 -3.2332032 -0.875062 -2.09653 7.0826373 5.950001 -6.8419147 -0.56555384 -10.807013 3.1891441 -4.0432196 -0.36371297 11.78644 13.055002 -8.895364 10.00482 3.6017878 5.8173714 2.5499582 -3.609269 -1.329214 -5.760051 -1.2137029 4.3873796 -4.3025994 -5.837625 11.528928 -5.721053 0.20662037 3.4886856 12.419462 0.5841788 -2.2332847 1.984931 6.134821 -12.011662 -0.6437205 0.2251226 -5.936985 -12.806398 14.588393 9.597138 16.208307 -7.987938 -4.982953 4.0120144 9.801549 2.7095487 -6.122743 3.230354 -6.5266466 17.450603 -8.96316 -6.0825334 3.1281598 2.5642123 4.4852223 -4.53586 4.1393976 3.884628 0.8541253 -2.5374937 -4.5414114 1.8776759 -11.545985 -14.83184 -2.8251235 10.7369375 1.6375097 2.5721385 -13.061329 -2.8652282 5.6378164 -7.6791425 -2.5856602 -7.2637744 -2.2488227 10.834135 -5.0028334 2.7713823 0.5187433 8.789341 6.689044 6.992455 -2.0277798 -7.9491644 -4.208816 10.170304 -18.787743 19.249857 2.651444 -6.623617 9.851724 11.1681795 1.3528985 -13.961957 8.034466 18.725044 4.6097016 3.9797218 3.313099 10.605273 18.456137 -4.1531935 -3.4654906 -8.346466 3.296892 12.397638 -7.7183304 -6.7779355 9.723252 -12.647042 1.2692218 4.7456956 -2.1256187 -21.560823 5.314249 1.2279071 -1.5558501 12.432864 7.2065597 7.867618 -9.730175 -11.657407 4.1427026 -8.5467615 -3.0141535 5.5085225 -5.2461286 16.177559 10.56659 -13.007434 -4.787868 2.6645322 7.3054676 5.461366 0.013207406 0.33805037 -5.0856347 5.4030447 10.0960865 0.05020681 3.9724019 1.69414 1.9381342 -8.156785 -5.363329 4.436237 -9.018895 -13.475391 5.9372387 2.9305377 1.5062616 9.377661 5.7264347 2.1074522 -0.52891076 -1.9554634 0.8082131 7.2003503 -4.0180683 3.2811244 4.222612 -1.6927671 -10.968974 5.034244 12.521337 0.83252394 3.790319 3.601796 -6.363241 7.712028 7.2672343 2.0839434 8.261868 0.97749424 -3.1778014 1.2472228 2.0602925 -1.9659357 1.8912057 0.6089611 -6.3894153 2.8196578 -8.768047 -3.8454285 4.3237505 -10.925222 -6.8906503 1.0177015 -3.2441351 1.406145 -5.008926 4.4131775 7.9134817 7.1638684 -8.77787 1.3610578 2.894575 6.8925867 -2.6652818 -2.3072684 -8.481574 -4.1297946 -4.703685 -4.7341437 -0.5468972 -1.8582907 -5.8068776 3.9997 -1.8456342 -3.8740315 -7.2141933 5.434395 4.644061 -0.36996064 2.4468539 3.0256362 4.792095 7.3601027 -10.138506 1.6250491 -1.683769 -7.26566 -4.0602455 -12.200046 -1.7081016 -8.547082 -0.42676085 3.6257818 1.8241744 1.2342806 4.2536654 -0.07710159 -2.6797457 0.30449575 7.0218306 7.016586 -6.5557814 5.6645713 4.6117716 4.799284 -4.0400305 -15.820645 -6.7056108 -5.4069395 8.09599 7.1354756 -11.036325 -4.861375 -0.3292581 7.0880194 1.8322995 -1.7233057 -2.154064 17.30979 -1.4765689 -0.5628439 -14.159431 6.285493 -2.486309 -3.2365835 11.302629	Tanespimycin is a 19-membered macrocyle that is geldanamycin in which the methoxy substituent attached to the benzoquinone moiety has been replaced by an allylamino group. It is a potent inhibitor of heat shock protein 90 (Hsp90). A less toxic analogue than geldanamycin, it induces apoptosis and displays antitumour effects. It has a role as an antineoplastic agent, a Hsp90 inhibitor and an apoptosis inducer. It is a secondary amino compound, an ansamycin, a carbamate ester, an organic heterobicyclic compound and a member of 1,4-benzoquinones. It derives from a geldanamycin.
10420404	-0.40886292 2.0912824 -0.76931757 -0.78598595 5.8554215 -3.2224398 -3.0549037 4.5944095 -3.9162931 3.7743614 0.1510587 -4.1838894 -1.4132913 -2.4766767 -3.1159928 -0.459667 0.07752408 0.717256 -6.5647607 0.39779207 -3.1975443 -2.4534128 -3.4029133 -7.9976234 0.16539593 6.493774 -1.3532122 3.3293247 -1.2674525 -3.6289086 1.3228399 -1.1591605 -0.6208716 4.5640097 2.3460362 1.4348483 -5.529083 8.231058 -0.564257 2.594597 -1.075023 -5.535847 -2.5962827 -0.3573226 -5.6953597 1.389496 -2.2399378 2.4416895 -0.521422 3.9921594 -0.66761 -0.09197995 2.012451 2.951926 0.7531491 -3.8129213 4.3365607 -1.5829031 -0.21350875 -5.2674394 -4.1073318 -0.944733 5.6504006 4.991184 1.2266773 0.56169784 0.32596594 0.5655 -1.2030706 1.3537606 -0.27220517 0.773309 -4.3194466 2.8917744 -2.57696 -0.36422217 0.526273 3.1500645 4.3386216 2.8241687 -4.642803 -0.62366366 -1.8903136 4.4320636 1.9156383 -0.37534773 3.3283696 4.163425 7.5968966 -1.136727 -0.47184846 4.9000077 -1.652948 -0.088628925 -3.1347282 -0.73908913 -0.7871662 -1.1857291 4.5352488 6.28771 2.0194082 2.840025 -1.4429177 0.455045 -2.2822313 0.91706103 3.4864354 0.59647954 1.7169895 5.561946 -4.5369177 1.4539938 -6.1108255 -2.2953274 2.4745977 -2.813398 -0.12068146 2.621968 0.6661195 5.613994 4.847028 2.4584103 -6.405734 0.49077785 0.934527 -7.564716 5.4129148 4.724962 1.3283558 4.9118075 8.344924 -4.473353 -1.8412534 5.4114847 4.7672677 -0.4579627 0.48454604 1.030899 8.410661 0.43028763 -4.6792307 0.97380555 1.6188548 2.530567 4.0385275 -6.406476 -4.0966077 8.502902 -7.689901 2.2683506 4.0646467 0.47240496 -1.1420417 1.9521581 -4.6592317 1.9572815 7.2961326 3.9639058 7.2228303 -1.0257456 -4.3806205 -0.28005046 -5.9838963 -3.8132358 3.5747275 -0.36324352 5.4222965 4.9558816 -1.1504232 3.6104102 2.3591132 2.2600317 1.2381876 -0.6218658 0.27953833 -3.4888875 8.229953 3.5620506 -11.13912 -7.762942 2.2971492 -0.15074152 -3.6137567 -1.679045 5.981806 3.2892642 0.39570877 0.8192245 2.2605913 3.2849166 5.447905 5.2914457 -2.5174854 0.3514979 -1.9518808 1.6322742 -1.5943925 4.3599033 2.2548387 0.17862268 -3.1256409 -4.1079597 2.320915 1.1520523 1.9656521 -3.7396069 -0.052132174 2.3063524 -2.038747 0.4530453 -2.633437 2.5484266 3.9860833 -4.093829 1.1796074 0.82840127 -4.693046 -1.021109 2.0941045 -0.7805062 -1.0494024 0.56121 -0.98890525 4.0327277 -9.178553 -2.8174865 -3.1756248 -0.26067203 -1.6886839 1.384124 -0.6453279 1.5662441 -5.0522466 -0.83392245 0.7207574 4.785181 4.739174 -0.12578177 0.6104362 2.110842 -0.8051195 0.3940112 1.9080966 1.3553724 2.5277863 -0.7733325 2.5659447 -0.8956272 -1.2598321 3.8688564 4.657967 -1.1805377 0.28743082 2.648521 -0.65687597 -2.9101405 2.474797 -8.291862 -0.88721687 -1.8931491 3.386498 -2.7061946 0.6040484 -1.8675404 6.1032143 0.38856375 4.1580305 -1.3084773 4.5896506 -0.07826458 -3.7815654 1.5397507 3.5360918 -0.36857545 4.7970395 4.371561 -3.52119 -3.8676584 1.7040908 -1.2776067 -2.3826137 -5.4874535 -1.7416897 -3.3896341 5.594428 -0.73099244 3.32008 0.6041526 1.4286616 0.44449916 4.4086723 0.18107763 3.9903047 -0.13974522 2.7207496 -7.045029 3.5848832 2.5084646 2.0036342 3.4248106	N(4)-aminopropylspermidine is a polyazaalkane that is spermidine in which the amino hydrogen at postion 4 is replaced by a 3-aminopropyl group It has a role as a bacterial metabolite. It is a polyazaalkane, a primary amino compound and a tertiary amino compound. It derives from a spermidine. It is a conjugate acid of a N(4)-aminopropylspermidine(4+).
60823	-1.9072566 12.500457 -5.2027297 -8.957322 1.4413009 -13.083369 -11.789027 6.672186 -10.557772 3.1293359 7.773434 -13.077149 -0.6026579 10.3820305 3.669631 -5.609168 3.175698 0.10001592 -16.27016 9.783531 -11.111837 -5.0652113 -1.3698932 -13.923834 -0.89448917 -2.3996308 1.6436174 11.250847 -4.4448495 -9.683759 -1.6973214 -3.4743156 0.4912603 7.492929 1.4219484 10.648851 6.0074463 5.322669 -2.6287823 2.7670863 -6.4626117 3.3175828 3.1315804 -6.299504 -9.258048 -3.588127 11.473798 -5.0580177 -1.2887744 7.6568823 13.575173 4.3285522 5.1486874 5.6782036 -4.591688 -2.8339102 0.29345506 -7.4269776 -7.9396086 -3.229696 0.70267546 -5.4931645 3.2061021 6.8880963 -1.8170096 6.2313347 1.3951862 0.03376339 -3.3842556 5.5007763 1.6718969 7.015705 -6.5023456 2.1281946 -6.1319532 -1.3308733 -5.7706876 11.189663 10.846877 14.133916 -0.4497761 -5.6985245 1.8442954 3.522762 -0.83973193 -7.460882 4.2361164 -2.426936 17.606634 -3.3792615 -5.171536 -11.194318 -0.45255652 1.4800677 1.9067245 6.112545 -1.419886 -1.2147536 -11.885488 3.636133 -1.5408437 -5.8169284 -9.5622635 -6.937373 3.250013 1.9641352 -2.811507 -2.9050214 -0.4478286 5.010653 -6.133057 -8.622133 -10.316509 -4.5060344 8.061086 -7.6410294 4.5502534 7.1548977 1.02089 11.5107765 3.0357459 -1.5238081 -9.275338 -0.14523976 10.477498 -10.175215 10.409644 14.010473 -2.1559305 0.5853739 15.312578 -0.22748753 -15.508226 4.602171 11.258147 2.2945497 -6.587402 -7.10979 7.350769 5.8004622 -5.250578 -0.5770693 -1.9558173 7.8726363 18.333254 -15.868293 -4.0614834 4.3892775 -10.560771 3.7086902 14.612804 -11.244545 -20.749964 6.676379 -3.2047203 -2.0980878 7.347512 4.2881145 3.9425364 -12.451679 -5.166984 -1.4857033 -6.756705 -6.756241 8.589834 -6.5767403 20.76846 5.2937503 -4.7687635 -3.1558652 -2.6796942 0.53586996 11.928478 -1.4934688 4.878899 -6.8321075 11.268735 3.0791407 -14.114052 -6.885057 15.218228 -0.77922195 -10.147233 -0.05551581 8.289982 3.3554933 -13.670613 7.1832232 -0.44879124 5.4829574 13.915573 1.0307243 -2.0204523 -6.2322617 -7.8446703 -4.774554 6.2898407 1.8807626 0.43199623 -0.25839883 1.8482139 -13.944505 1.4251039 4.870282 1.2625682 1.0083786 1.8391981 -4.151176 12.2400465 5.7601037 0.77221376 12.154744 3.1438289 2.8046455 8.414316 2.2612405 -7.534392 3.5343573 0.047943242 -5.817438 3.693227 -10.311751 -10.770958 -2.8590047 -17.503658 3.0555363 8.177791 -0.9698519 0.25609833 -0.9505161 3.827944 16.161495 1.9602747 -6.412049 -0.16746116 -1.3608305 -1.6368592 1.7409627 -0.20592456 -3.4879694 0.10332495 -6.8562756 -5.748574 0.12888758 3.5203056 -4.748282 5.2743216 -0.92310274 -10.762073 4.6462684 7.3066344 11.158353 8.641841 0.05155374 -8.9112015 -2.070272 10.327172 -6.25339 0.7593399 -9.424914 -1.3260778 -6.5892663 -8.57574 5.0392013 -8.737889 0.67144144 -1.0115349 0.49766693 3.8538845 4.1688876 4.7522883 -3.340011 1.1604217 12.854822 19.404625 -4.9735007 3.2126365 7.0189767 0.69192237 -2.4692688 -15.1936245 -8.6741705 -5.8926883 11.939881 8.851226 -2.707757 5.630007 -1.4122483 8.083182 -1.774874 5.42127 2.462471 13.94953 -8.944031 2.6289992 -13.311861 2.295835 2.7437909 2.5789757 9.621806	Atorvastatin is a dihydroxy monocarboxylic acid that is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases. It has a role as an environmental contaminant and a xenobiotic. It is an aromatic amide, a member of monofluorobenzenes, a statin (synthetic), a dihydroxy monocarboxylic acid and a member of pyrroles. It derives from a heptanoic acid. It is a conjugate acid of an atorvastatin(1-).
12921	2.13399 2.5239332 0.46303636 -5.3511 0.8301748 -1.9777899 -2.8759344 5.2369766 -3.7294703 2.748282 2.1271322 -7.6050587 1.471652 0.6940823 -1.8732452 -4.16102 0.3760252 4.2532635 -5.5283184 -0.23969354 -3.9737422 -3.4685435 -1.7375046 -11.143236 -1.3592671 6.273789 0.6900206 6.697559 -5.57712 -4.848284 -0.19633816 -2.7111933 0.24351634 4.9086833 3.9071925 4.7080383 -3.4084673 10.560394 -1.6336644 6.5444365 -2.9710333 -6.3842235 1.5961865 -1.505329 -7.4076943 -0.14643297 -0.34175283 0.5714508 -0.8545057 3.6045017 5.2673388 2.7061372 3.575825 5.8609657 2.107262 -4.150868 1.6285514 -2.425071 1.3885665 -1.7067316 -1.4626687 -9.210902 -0.40002802 10.164952 4.7641163 0.98773843 -1.304684 -0.7317375 2.3055027 -0.71638703 0.9541224 -1.6325047 -3.7070408 2.712804 -1.4472954 -1.1752393 -1.393339 5.130736 2.5412674 2.2316828 -4.6258135 -3.1050582 1.4622245 5.4519873 1.4077694 0.12901354 2.4593136 2.7128296 9.315853 -5.3906455 0.5653961 5.9624915 4.4647026 -0.8675245 -0.3066647 -0.48823154 1.2405623 -0.79362756 3.2445896 5.631455 4.2038193 1.3156216 -5.1217794 -0.8121301 -6.3582997 4.2827725 1.7410879 0.0833148 1.9843284 6.717962 -2.5091333 5.005879 -7.1662354 -2.313911 1.2590462 -1.7666115 1.1658871 2.4588742 4.9932966 8.418713 7.8743777 2.8483813 -6.2217155 -1.6058825 3.2151172 -10.769084 5.856782 6.927237 1.164346 4.550453 9.371083 -4.537218 -4.3130574 2.4258664 7.733044 -0.59959036 3.5690565 3.2899413 12.304533 1.3823202 -6.0597806 1.635699 0.27758244 3.9395607 7.482633 -11.515471 -5.001381 7.9731526 -6.442572 2.2935865 2.8057978 -0.93663 -7.290083 1.711042 -4.3602786 2.4592266 5.532683 8.4015875 10.795249 -1.2948444 -8.6676855 2.9226944 -4.8655252 -6.2250023 4.7430634 -0.5175123 5.5112414 6.7312465 -2.8652663 5.9221053 3.3115919 5.2994065 0.85768056 1.0132883 -2.6279356 -0.43530375 10.407996 4.6034513 -8.977829 -8.041219 2.5857978 0.35485536 -4.787695 -0.14057267 6.1411843 2.5483453 -2.5367367 1.4377161 3.5366206 6.437396 4.2043095 9.492197 -1.7962369 -1.2032713 -1.6228274 1.444247 0.11302446 5.6033325 5.4527807 0.4269843 -6.4353905 -1.9078946 2.0659606 3.6885378 -0.40289333 -5.20729 1.3642349 -0.4326232 0.8126912 0.9592316 -2.0555646 0.55266654 4.943558 -6.372541 1.6865994 -1.1738634 -6.1511035 -2.4163573 6.4678793 -2.4744275 -2.2427156 3.5555549 -5.100691 4.551406 -14.1762085 0.85064775 -1.7964492 -0.40336192 -5.200571 3.1405907 0.5637981 1.1699612 -3.4250052 -4.8853474 0.63004035 1.3065149 8.874224 0.9905529 -1.7992868 1.7397189 -0.60627735 -4.2107935 0.20957741 -1.0005687 2.66455 0.062907696 4.225228 -1.1023747 -2.954279 3.5637178 5.729385 -0.12202865 -1.5413172 1.3065666 0.55820954 -1.9671643 6.503383 -6.457336 -4.9546885 -5.4595346 0.9951781 -5.3271456 -2.0881824 -2.42093 1.9320695 0.7601578 0.92507166 -5.5440135 5.9631867 -1.2323968 -4.6542606 -1.7567511 3.1292856 4.695762 0.7603601 6.145021 -3.679471 -2.7937376 2.526169 -4.579357 -5.796755 -1.9005275 -2.289933 -3.0262005 6.387498 1.2825934 1.6808741 -0.7758113 5.98772 3.3593502 6.8316402 2.055625 5.366434 0.53073835 2.9176896 -6.6291494 4.703304 -1.141676 3.9006436 5.912201	Sterculic acid is a long-chain, monounsaturated fatty acid composed of 9-octadecenoic acid having a 9,10-cyclopropenyl group. It is a cyclopropenyl fatty acid, a long-chain fatty acid and a monounsaturated fatty acid. It derives from an octadec-9-enoic acid.
12056760	-4.337716 3.852782 -3.7004757 -0.3484979 -0.48450705 -6.539493 -8.758928 0.9766741 -1.513946 3.6474576 9.915098 -7.3324647 -1.458423 11.086373 1.2919722 -3.1098645 5.8196692 -1.5903536 -13.185266 8.049624 -9.540152 1.0912273 2.067097 -4.809449 -4.614875 -3.5633416 -0.07188806 6.52679 -1.481477 -3.9784915 -2.747776 0.85406137 3.7673092 9.121675 -0.41948333 4.615267 7.424611 1.4614513 -0.080338456 -1.4019208 -2.3283195 2.39288 -0.9452782 -2.9023259 -6.4505024 -3.2593164 9.140608 -7.1988087 -0.22881202 0.021781024 7.599189 3.1351056 5.449525 2.0852513 -2.1395903 4.0126276 -2.365944 -6.190763 -7.5625377 -4.5803084 3.922025 -0.06906402 -0.2552582 1.7418458 -3.5083253 1.2213242 2.0927396 2.0249786 1.9347918 4.8823943 -0.5058718 2.0244172 -2.630154 1.6899308 -4.3493414 -3.2989373 -4.725858 5.8689613 10.748451 7.1230373 4.618063 -4.6463137 -1.2880642 2.827522 0.44385898 -3.9595788 -0.5179249 1.3559004 11.30146 -1.9542773 -6.94518 -9.4226055 1.9022008 1.6220014 -1.2124814 4.5757127 6.6290765 -3.0199082 -3.6899772 3.6842628 -0.36214018 -2.74504 -3.8012474 -0.14708708 -0.80924225 3.1798158 1.2251027 -1.6477573 -0.40633875 6.269135 -6.976719 -1.5075794 -2.5604286 -5.153798 2.5197575 -1.8846239 -1.192939 3.0957854 0.46679398 4.5303464 5.409786 -5.606381 -6.6001315 -3.3831224 4.3851595 -6.2718625 11.800923 5.577353 -0.22072363 6.224765 6.2482753 -2.7558055 -10.686834 6.6885724 8.758087 3.5850341 3.0459101 -4.355302 2.1955094 5.8666263 -2.8895364 0.7311115 1.6407479 5.4755845 12.907533 -7.763989 -6.466231 7.2184167 -4.6016045 0.8463468 7.359214 -8.208398 -7.4180584 2.958882 -2.9728782 -1.1417439 4.98671 2.4825225 2.1940236 -4.850942 -1.8658527 -1.0068172 -8.630342 1.3425515 2.0025089 -7.911766 14.063875 3.77638 -6.6138473 -3.8980072 1.5926403 -0.5428773 11.03516 0.12780932 7.5601044 -5.0486465 8.56278 3.11763 -4.026551 1.7797353 8.755975 3.0626304 -3.1744215 -3.0399103 6.7165647 0.53647923 -8.638353 5.679736 2.128246 2.0297084 12.036202 1.4000542 2.714353 -5.3016534 -1.4688301 -2.2820048 3.6369672 -3.3672023 -1.9469525 3.1158428 2.7784188 -6.3153296 2.8849735 4.7462916 0.358969 4.8437037 -0.8902871 -2.9826283 7.953059 6.267358 -3.9313622 6.4074974 2.434354 7.5879564 7.5229053 4.440759 -2.8686855 5.988484 -6.5692544 -0.73952425 4.7369537 -11.67902 -7.7793307 -4.718909 -7.266044 -3.4279847 5.337374 -2.8260193 3.3777046 -2.3685346 4.377618 14.922417 0.82511556 -1.8714159 -0.6956773 3.2170937 -2.6575086 3.0084665 -0.402033 -0.76166666 1.2092619 -5.733278 -5.0537977 3.4164002 -1.6772583 -0.956846 8.578783 2.043355 -8.301682 -0.04594981 1.9358026 8.82751 11.309729 -0.7847723 -9.9639225 1.4250038 2.1047797 -6.2057543 2.5987313 -4.9453773 -1.1324309 -1.7173762 -4.6216135 3.3167944 -5.0269175 -4.314375 -1.8679073 3.1243412 1.4081466 4.6028533 5.6744537 -4.0517097 5.0529404 9.489457 15.637982 -6.095753 3.0269365 3.0771809 -0.5774553 -3.4863317 -10.345695 -3.7228484 -10.917306 7.4679117 7.33657 -2.9644668 2.8005807 -4.0131507 1.9768635 1.3860115 7.5507755 0.38670832 9.7784815 -6.3442917 3.4616086 -7.235475 -1.6863201 7.8633294 4.7980614 4.0770245	Flucarbazone-sodium is an organic sodium salt resulting from the formal reaction of the sulfonamide amino group of flucarbazone with 1 mol eq. of sodium hydride. An acetolactate synthase inhibitor, it is used as a herbicide to control grass weeds in cereal crops. Not approved for use within the European Union. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor, a herbicide and an agrochemical. It contains a flucarbazone(1-).
135398651	0.97867596 12.484938 0.38931912 0.55160904 4.029527 -16.051382 -1.1209322 8.263179 8.8378315 3.583713 5.1971717 -9.235408 -3.546926 11.627752 3.7704751 -1.7955498 3.4441574 -0.5663146 -20.241266 9.488996 -9.37103 -8.955993 -12.664104 -3.8184958 -9.04348 1.1639466 -2.3365524 6.7445097 -0.970463 -6.3452992 0.86585045 1.9368072 4.083127 4.407192 12.541415 1.1966621 2.3336966 6.9976387 1.5163848 -3.6839662 -6.641998 2.919869 -3.5337894 -3.5650747 -8.446603 0.4903501 4.0748515 1.2566084 0.50603205 4.610784 10.273179 -3.0244863 6.1150675 5.704369 9.655219 -4.066144 -2.146977 -2.0533042 -7.3079433 -5.497841 0.97651726 -4.3799005 5.5111327 6.2826805 -5.155972 0.7768712 0.8204941 2.3616989 2.6967466 0.117852546 0.72034585 3.6498003 -9.977152 2.968442 0.015181407 0.8051949 -10.741854 7.88273 2.2151282 4.0997767 -1.833402 -5.300391 0.8670299 4.063274 -2.126528 0.044540413 10.55405 2.6212707 6.753603 -6.736846 -3.0761874 -2.4396446 2.9498944 -0.87038153 -4.1876526 -0.326931 7.570972 -0.6784333 1.4536464 -1.9315541 3.6127918 2.9040809 -10.65788 -0.7061839 4.7483478 -2.4915738 4.281599 -0.3320166 2.895299 9.571644 -6.819651 -2.1182568 -1.3660878 -1.8081912 10.872113 -3.6565683 -0.43372676 0.12919517 10.389499 6.0477247 9.483906 -0.012859605 -17.815083 -0.2454662 6.892501 -10.568606 16.265285 6.9901114 -2.1678798 9.750147 4.3449087 3.0555217 -11.123162 10.197427 19.469437 2.347484 8.748108 -1.9154676 13.030394 12.660023 0.57534575 -2.1496491 2.7387629 7.8659387 15.730754 -7.1327786 -3.864405 14.78257 -12.94469 2.1923423 10.706164 2.1865752 -17.624947 -0.14699273 -2.369674 3.5196621 13.895682 9.29914 11.148002 -6.521157 -5.762081 1.0393108 -14.863882 -2.5622005 3.6715672 -9.258193 20.417732 4.077873 -6.0144463 -3.1296024 4.014954 3.4008005 9.960705 -6.0643044 0.80228394 -2.494859 8.9626045 2.602843 4.839222 3.7229524 -3.0077817 -0.2967855 -2.7137823 -3.1883688 8.274142 -3.4771614 1.1210871 -3.3548243 -0.5977698 -5.277516 10.680618 3.9838283 2.2713475 -1.5696585 -3.8728998 5.119436 0.69343525 -4.487767 -4.22397 -1.4042273 -1.465696 -6.3187404 7.563191 8.658529 4.013157 4.4792366 0.77105856 -3.8334343 6.2708983 9.12357 4.4583673 2.9732304 -1.9837137 4.928509 -0.24170308 6.773939 0.39678216 5.6929207 4.643611 -3.1380606 -3.5851734 -11.191518 -3.4797115 2.8850024 -5.294743 -8.727627 -3.8093972 -3.0319247 3.309995 -4.1476345 -1.7635841 5.5326653 0.1588854 0.92559975 -3.0499032 -1.0156175 8.318477 -1.3993798 -2.5968692 -3.7751145 0.6105064 -5.1699734 -4.8867326 -1.8230993 7.35577 -1.3543932 0.21717814 -4.174988 -0.61480355 -2.8106458 5.836707 4.739905 1.9793969 1.3260646 0.36822236 7.148868 -1.2535015 -13.81985 -4.250652 -0.3743211 -4.6336007 -3.4041634 -1.6361114 2.0542114 0.7731687 -3.2355819 3.963087 0.7917626 1.1628267 -1.2405599 1.5349028 4.5237393 4.691948 -3.7441883 13.008467 5.239262 1.8820045 -7.907039 -0.06609969 1.882621 3.6447825 -6.6334167 -4.503382 0.12100516 4.9555697 -9.718565 -1.0765435 -5.40377 4.541957 -3.1479373 3.0851038 -3.8284163 8.591396 -4.469553 1.5345147 -5.9239073 -4.0604 1.5526774 2.7844303 4.392621	IDP is a purine ribonucleoside 5'-diphosphate having inosine as the nucleobase. It has a role as a fundamental metabolite. It is a purine ribonucleoside 5'-diphosphate and an inosine phosphate. It is a conjugate acid of an IDP(3-).
2771	-1.1810133 4.4334946 -3.9104404 -1.6363024 2.3262866 -4.4457784 -8.306265 3.1696718 -3.783972 3.7378511 4.7692327 -6.231737 1.5059953 7.0822506 2.193065 -2.673826 5.1913047 1.7142678 -11.377033 3.7595282 -2.8804753 -3.1754868 -2.7588284 -7.55549 -0.27602917 1.6090949 -1.8376516 7.496835 -0.42402825 -7.147867 2.2301846 -0.5409038 0.98172766 5.9506335 2.8406522 1.4499707 2.3251362 7.314601 -0.5831063 -4.303514 -3.3156548 0.20937389 4.392945 -7.2802587 -3.0552669 -3.758003 5.673119 -4.927353 -0.93988657 1.425739 6.5659924 -1.3115406 4.9235177 3.6575863 -4.253973 0.6828656 -1.14971 -3.7185295 -3.0244975 -2.0452738 -2.0093334 -0.3480083 -0.7625045 7.403631 -0.34997615 1.4928131 0.45757586 -2.247161 -1.7521195 3.0760207 -2.0813088 0.9584088 -1.638732 2.1162093 -2.9016542 -0.013195574 -0.49806064 6.075976 9.60832 6.9530287 2.644314 -1.8473749 -0.101699874 3.2825181 -0.84599966 -3.2206683 4.425058 -1.158521 9.950019 -2.016401 -1.9812059 -6.476919 -2.8073626 -2.037281 0.941651 1.6479625 0.07486451 -0.41552976 -3.9664962 2.5956213 -0.36726773 -4.9046187 -3.7211738 -0.7935429 1.027294 6.5383077 1.4704819 -3.980227 -0.70433986 4.9114804 -5.353876 -1.1473438 -3.2697184 -5.6480217 7.109224 -3.323249 1.6389766 3.7457774 0.12918016 7.4818296 3.9462135 -2.1405153 -4.645852 0.61068404 7.9403434 -9.335726 6.8519588 6.328145 0.80329067 4.666205 6.7550354 -2.115886 -9.606148 1.8907495 9.378871 3.8020108 -1.0741715 -3.557222 2.4410045 3.1069446 -3.847661 2.1725657 3.315997 1.5019115 5.175294 -8.091276 -3.9532645 2.1681364 -8.679197 1.69302 5.573161 -6.606573 -8.260881 4.1926804 -1.5953586 -1.6660126 2.8049178 1.288789 1.5382003 -5.042726 0.33342174 -1.3061767 -4.5666466 -2.1627405 3.1611936 -2.7498028 11.389527 5.0429826 -1.8683628 -1.3026173 -0.50498074 0.20853075 7.5151997 -1.9700363 3.7551749 -6.418976 5.280687 -1.4686188 -10.872885 -0.070213035 6.184822 0.9024437 -5.6971707 -2.7564728 6.362278 1.5181814 -8.408634 4.1772985 -0.75085384 1.5043464 10.651232 -1.3624398 -3.0793364 -1.4946986 -1.456481 -4.335145 3.3286922 0.4961241 1.4689559 1.3903241 4.774206 -6.4609623 1.6800041 -0.14228104 2.3844333 0.21276303 -0.0564666 -1.194288 4.2690954 2.0858848 -2.7055438 9.186632 4.2554874 -1.6605775 7.698679 2.8050838 -3.3072484 5.25879 -0.49861768 -0.9824772 4.2925777 -9.063754 -6.8848634 -3.1934378 -6.069267 -0.27979594 4.118522 -2.5604405 3.2907898 -0.70065933 2.466016 10.150678 1.7960392 -2.820101 -1.4103429 3.385799 -3.6741338 2.4508896 -0.41221765 -1.8714051 1.5599071 -5.3090677 -4.1169124 2.768567 -3.1993861 -2.6948767 4.9908633 1.2116033 -7.210194 2.0057564 3.5349405 4.516438 7.249632 1.8529917 -4.7058067 -0.32351676 4.8355317 -6.0079803 1.5094422 -7.351854 -2.1483338 -1.0615157 -4.2162547 2.5648742 -4.9408455 -1.87301 1.1232425 -0.4778074 3.1856966 2.5199058 2.635653 -2.6152358 0.79049456 11.261414 13.923444 -5.091394 0.15672874 8.932413 -0.9682344 -3.1040413 -11.674427 -9.11558 -7.9489517 6.7781262 2.3094442 -1.6137508 2.1516132 -2.9140716 5.3624773 1.606319 3.3207128 2.58724 10.870117 -1.0986062 1.8671517 -9.6956005 3.4068887 3.4191718 5.507522 6.0990148	1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile is a nitrile that is 1,3-dihydro-2-benzofuran-5-carbonitrile in which one of the hydrogens at position 1 is replaced by a p-fluorophenyl group, while the other is replaced by a 3-(dimethylamino)propyl group. It is a member of 2-benzofurans, a nitrile, an organofluorine compound, a cyclic ether and a tertiary amino compound. It is a conjugate base of a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium.
105104	5.5825768 6.7479634 -2.0257957 -2.956408 -2.316594 -1.7832593 -7.4105005 2.0594902 -5.59133 5.6992397 6.6058292 -4.8365455 -1.6829545 6.8448806 1.4386787 0.34960538 8.216043 0.9416038 -4.5134726 6.3045955 -5.9426327 -0.66729295 -8.597013 -4.800772 -3.3346367 1.6133214 -0.42095947 10.917437 -0.14037462 -6.272057 2.305068 0.14963254 -1.0272697 5.771316 7.2292275 -1.741259 1.7233595 5.6707287 -1.6186317 -0.9758369 -8.063363 1.9805189 10.696989 -1.0471699 -2.0920758 -1.3434678 4.336908 -5.37812 -4.391223 2.3033214 6.9946203 -3.4258785 2.4227445 -0.7616951 -1.4141558 4.1627436 -0.85254 2.1043067 -5.2798996 0.6060211 4.001452 -3.8918502 -2.054892 11.148549 -2.2896545 1.5566937 -2.22648 -0.32048362 1.7989876 -1.5402306 -4.505138 1.4970151 -2.6605651 -0.44582945 1.839172 -1.6986552 0.77590156 11.188119 5.3132677 7.0887704 -4.254398 -4.093326 1.2578433 6.8013964 2.9914973 -6.8268385 4.1540194 -3.6730118 12.283874 -4.750779 1.8081956 -3.0071356 -4.9268703 1.9848216 -4.400636 5.4934363 -5.333923 -1.965432 -5.293757 -1.1288213 -0.34772336 -8.200573 -6.5327396 -1.6279765 4.800732 4.115263 -2.7002506 -7.3636293 -3.828575 6.2379975 -3.721238 -0.37947345 -0.34691516 -0.76757884 9.70353 -5.8994827 1.7100604 2.5572004 3.8381093 6.5463157 -0.31010634 2.1660657 -5.5491433 -0.34348214 8.658805 -10.839497 8.424846 5.985084 1.3393431 5.3179417 5.4197507 1.0650165 -14.487121 8.7310295 8.633445 2.630621 3.0721304 -2.1240115 3.7480679 3.675834 -1.9641697 1.1669413 2.5512373 4.775343 4.299766 -3.1242082 -4.5233154 7.569584 -3.2785213 2.907106 1.9204876 -2.1586778 -5.606294 1.5021361 -0.6665524 -1.7262608 3.322579 1.2273057 5.85317 -5.3674555 -6.0441546 -2.4052129 -10.124871 -2.762659 -4.3486147 -5.596951 13.767323 6.11953 -3.9450219 -1.9541882 -2.2538624 -0.3311724 5.6683407 0.13504809 0.6707051 -2.4755127 0.2964428 3.9977884 -8.037867 0.6310483 4.214905 2.2782185 -6.7790294 2.5610592 5.848027 0.3275354 -2.465624 2.571434 -3.1878486 1.6619295 9.177143 0.9812203 4.2433653 -3.5455158 -2.2833905 0.3388263 3.4761524 -0.5001404 1.4457781 3.8692322 4.4628167 -2.416531 2.0024405 4.126571 5.38127 3.3208892 4.625376 -0.40626577 0.029546753 8.058669 1.691438 0.116116226 0.0106755495 -1.5507375 6.4127483 0.92621726 -0.82298744 -4.8310604 -2.5757437 1.2391222 5.7256546 -7.5873737 -4.671763 -4.5768924 -4.3296967 -3.8178546 -0.07760148 -2.4388227 -0.9055833 2.5991006 -1.3136375 1.2531995 3.9136817 0.38782227 1.2010264 4.9426293 -1.9611232 1.4684616 -1.4518903 -4.435968 -2.040453 -5.6969223 -7.179554 1.8198924 -7.3425107 -3.5432756 2.1397808 2.9245079 -7.5736814 -1.1783186 6.115907 3.572034 5.667928 1.3990026 -2.5746615 4.962687 5.279552 -6.4294763 -0.12570593 -6.683804 -5.619993 1.3187189 -5.4880686 1.8831054 -6.5270696 -4.1722608 -2.1007602 -2.752952 5.5504155 6.190659 -1.2608824 -0.98575544 -0.79208267 7.455853 11.832826 -6.978521 -3.4216356 -0.075886294 -6.239259 -5.483127 -10.40288 -7.2773175 -5.7939334 4.8834496 1.1576109 -6.1088076 -0.6345701 -3.5725489 4.99798 0.87960076 2.833905 -2.7339442 9.372503 -0.5233794 0.47999057 -9.263455 2.4474044 -1.4156383 -0.2552383 6.0219617	U69593 is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of phenylacetic acid and the secodary amino group of (5R,7S,8S)-N-methyl-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-amine. It has a role as a kappa-opioid receptor agonist, an anti-inflammatory agent and a diuretic. It is an oxaspiro compound, a N-alkylpyrrolidine, an organic heterobicyclic compound and a monocarboxylic acid amide.
126456444	7.0290227 33.732334 4.384268 -27.20719 -7.1551347 -40.423 -7.323948 22.495207 4.7122955 28.781971 31.99555 -23.004856 5.4880657 13.922299 14.618953 -24.859163 13.931632 -4.2377024 -66.75034 3.365809 -20.090591 -39.152782 -29.489546 -35.68801 -29.636778 3.543136 11.404009 54.85817 -19.591022 -33.905437 -3.025815 -8.615956 2.499045 21.927505 51.050674 19.923277 -4.498775 34.550186 -3.388254 1.0195663 -3.9819674 -3.9264803 -6.72938 -28.501507 -34.303616 12.696332 4.8793817 13.23135 -8.39557 30.701551 43.510395 -11.562635 39.32411 29.410725 41.276005 -15.998965 -8.075218 2.9646845 -18.37626 -28.462801 21.766386 -33.55381 14.619021 43.3991 -15.427752 10.569043 21.959482 -11.254531 27.854404 -5.6361 15.02177 23.124664 -51.67555 14.214278 -13.511252 0.78563905 -45.211044 20.63924 14.0925665 -3.5104723 -31.162617 -13.276739 -13.300746 12.772728 9.925249 -7.1796737 26.094004 9.366759 40.62943 -10.739703 -7.424513 8.889887 27.354277 5.9738097 -10.251285 3.147543 34.893524 -0.8969263 16.53053 -3.1294415 30.33716 6.5178657 -38.7848 -17.848038 -12.480911 6.433311 -6.518867 -5.203228 20.09442 29.137392 -26.334341 2.9117193 -36.151825 -4.1341963 17.646307 -13.2578535 -23.954922 11.259724 31.947258 40.903687 44.352818 9.647799 -9.410095 9.037901 19.27256 -69.49969 53.58311 48.153404 -15.257932 41.986645 24.127378 1.9583032 -46.651073 40.13543 55.389473 -5.1976333 7.9448266 6.6170297 80.0084 38.241035 -26.05236 -5.655131 -4.9258475 30.395363 54.250065 -81.907555 -8.004522 44.390995 -56.185146 8.869227 1.2099237 7.8877273 -63.59747 18.033632 12.258842 4.7662773 41.889915 58.620937 73.44121 -23.616665 -62.58897 12.718041 -28.941069 -29.566433 22.74236 -11.061207 43.060974 34.584408 -43.219803 13.761137 26.637844 50.885292 9.444473 0.5154637 -24.940092 -13.386108 65.17284 45.46211 -12.27654 -29.017578 -12.275675 5.856473 -36.169537 -1.0574408 26.647787 7.0788035 -5.708429 -3.6682274 11.263666 9.096404 11.790323 53.42629 14.8883 -6.790258 0.0057884604 11.7878895 24.83522 3.4956946 -0.50738204 12.653914 -16.016644 -3.9629047 25.54976 36.64339 11.635741 -3.4058049 3.6302545 -8.920146 13.71901 17.993637 -12.176386 0.8359126 -7.751023 -25.284132 -2.7553554 4.947562 1.7983857 1.1769933 45.03233 -11.146381 -8.349006 24.441395 -21.839628 25.8004 -49.34453 0.4137967 -23.619535 12.696769 -2.7323515 17.78009 2.8073118 18.393383 -13.768766 -20.387968 13.785876 -0.77450585 32.452686 -19.332428 -31.601557 -30.62291 0.27740273 11.165291 5.368575 -25.490002 19.418879 12.525905 -3.0588348 -7.569253 -8.962902 25.563446 17.417797 4.195381 2.4243515 9.372561 9.69671 0.22218195 16.20916 -40.657673 -16.867626 -2.261412 -3.2347898 -36.601746 -4.9002137 -8.267883 15.64189 10.571726 17.043514 14.067049 30.13968 -20.276133 -9.693277 -0.40368825 16.246271 -1.4101715 31.71426 47.33733 -5.4087257 -22.754911 23.141756 12.107942 -18.194994 16.733952 -22.622112 -4.5119495 40.185696 -17.605133 -6.9385133 -11.785481 42.341618 19.60494 38.1238 2.3894846 39.6948 -7.80737 8.662757 -38.533005 -10.608571 15.00894 20.73142 19.088066	4-O-({poly[1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate polyanion is an organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-({poly[1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate It is an organophosphate oxoanion and a polyanionic polymer.
11556711	1.3806193 10.229705 0.83886606 -16.779041 -1.1847453 -14.143973 -11.068574 7.4637465 -11.229023 3.231211 11.414149 -13.678531 -1.4482752 4.690744 -0.65407586 -8.429016 3.6171958 -0.7214156 -12.300094 8.465924 -16.24281 -6.490376 -10.026225 -14.040992 -6.073072 -0.1615133 5.930156 15.530995 -7.4004736 -13.063949 2.111566 -8.086166 -2.0817885 9.4035425 6.221744 6.951721 4.0431123 7.579702 -4.203589 8.595376 -7.6069965 -1.7930251 5.514009 -3.6648114 -17.20247 -5.588396 7.8693876 -2.4386075 -4.16188 9.444235 14.826718 2.8186896 3.8891523 6.236147 1.5264114 0.46470764 5.216921 0.4574972 -7.227184 -2.9813905 1.9379703 -8.401432 8.233187 13.719266 -7.172264 8.552376 6.432165 4.149926 1.2918589 0.51836246 -4.26615 9.052368 -13.479842 0.56899184 -5.648382 -0.38571933 -6.2609415 9.246075 6.7829957 16.087894 -11.808635 -6.589739 -1.8359988 10.821573 6.3863864 -10.328152 4.2673435 1.4088691 19.264103 -3.0271037 -2.127884 -5.362088 -4.4057984 4.0062375 -4.6014175 6.3254704 -3.5006907 1.0769342 -14.567565 5.198076 1.3710918 -2.3002038 -9.51509 -8.933456 5.284023 -1.2079182 -4.263159 -4.9619694 -1.4029851 12.101647 -10.73641 -10.728637 -12.519098 1.0085142 9.445391 -7.813552 3.4458773 8.765278 5.064146 14.069061 3.520828 0.6081888 -9.716018 1.9481188 13.645703 -20.168636 18.418497 21.184437 1.617837 4.3493376 19.165323 0.37246296 -18.69741 14.808895 12.953836 -1.1953849 -5.1137857 -5.4517817 16.086689 2.5010538 -3.4643002 -3.6145134 3.7789667 11.929389 16.915293 -19.174236 -4.230715 9.128906 -14.222362 -1.2890642 8.678911 -8.29699 -12.851066 6.851985 -3.0674381 -3.0594876 6.3622217 4.8947554 12.881148 -11.620454 -14.152966 -0.9720369 -11.322235 -13.735578 3.4669135 -10.527424 25.395016 8.233738 -8.651064 -3.054585 -5.4338994 7.414917 7.2053757 1.4467444 -0.30900446 -10.603286 16.04882 13.612834 -24.479906 -19.693323 15.4705305 0.18487653 -10.677158 7.3684564 12.13861 7.716451 -9.176089 8.29719 2.195889 11.298657 18.197485 6.29589 2.4449441 -10.638185 -4.8739934 -2.44516 6.913454 5.7783012 3.7150362 -0.011687167 -2.795984 -10.481309 2.7396145 11.6382265 0.06840036 -1.3887087 11.653895 2.2631056 9.692285 9.891309 3.6146095 1.5234486 0.9200028 -2.797134 6.303269 5.0811357 -11.185112 -1.9854984 0.35866076 0.6095119 6.149199 -6.0620966 -11.993069 -2.8843596 -17.837666 1.4351873 2.4967403 1.8071663 -9.390953 6.1420803 0.72050655 7.1666274 -6.830943 -4.887693 6.2161946 3.785409 2.51178 2.0948274 -2.851618 0.3010315 4.359123 -3.2651176 -6.7535076 -2.018073 2.1516967 -7.784319 1.3497597 -0.56892836 -15.439813 3.5033412 13.755366 10.750025 6.717863 3.6978483 -9.717602 0.6765174 14.702101 -5.5205755 2.359495 -8.024096 0.0073978454 -7.9133863 -9.252747 5.634759 -2.7922478 -1.2987978 -0.9134037 5.34852 11.146149 1.4048767 -0.999065 -4.1946936 2.0291803 12.195017 22.836298 -9.209514 0.26556286 8.975173 -9.509404 -3.0512614 -17.850803 -4.01404 -7.3181033 13.286258 13.083491 -1.4186652 1.5207547 0.4675603 9.301055 -2.270085 17.064695 -0.15487272 16.120388 -8.980553 -2.143095 -15.918253 1.4724325 -0.32655406 3.041009 8.60115	Carfilzomib is a synthetic tetrapeptide consisting of morpholin-4-acetyl, L-2-amino-4-phenylbutanoyl, L-leucyl and L-phenylalanyl residues joined in sequence with the C-terminus connected to the amino group of (2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-1-one via an amide linkage. Used for the treatment of patients with multiple myeloma It has a role as an antineoplastic agent and a proteasome inhibitor. It is a tetrapeptide, a member of morpholines and an epoxide.
57339329	7.5221925 7.7888446 -2.8582273 -5.2224407 -8.478603 -8.083441 -9.440411 -1.7394718 -0.5722481 10.834184 8.443461 -8.305312 1.1293721 13.539736 4.1992207 0.67206705 9.660767 -4.4224977 -9.715705 7.7778106 -8.419797 -9.848288 -9.603213 -4.047289 -12.66678 0.6933925 1.8129773 21.14867 -1.6212523 -7.149749 1.4100878 0.6012056 -4.1022925 6.622998 15.160167 1.3171426 -1.4651513 3.4051416 -4.903612 1.8979113 -3.40909 2.8667724 12.89485 -1.1064901 -2.0350919 -5.4643745 4.7837815 -3.4423194 -2.6561255 5.86112 10.30348 -5.699615 5.806856 0.14479578 3.6287212 5.8116436 1.7074556 6.149263 -1.28083 -1.3498211 4.971892 -9.9609785 -3.934815 13.844894 -5.2288475 0.39506593 3.5483723 4.704588 3.914154 -4.7275534 -3.4492884 6.4697967 -9.034749 -2.8754618 2.1244967 -5.692705 -8.077673 13.51192 5.2951183 8.3327675 -5.4388814 -0.28223237 0.02327644 9.995535 4.3270025 -8.646347 1.6766088 -6.336939 16.339434 -6.1236353 2.058694 -2.9505086 -1.7831974 3.7741985 -2.794967 5.7019167 -0.8154087 1.5706878 -6.5798197 -2.2139294 1.233888 -11.167435 -8.662167 0.13620722 4.8229284 3.619141 -9.656025 -9.486379 -4.8865495 8.259219 -7.986543 -0.2530374 -1.3119402 -0.49573904 5.4246783 -4.2887135 -1.7217786 1.3287411 7.0694127 9.301667 4.2729363 2.3339012 -0.60534716 -2.1295652 7.564781 -13.702467 12.22806 6.6301455 -5.615267 6.1978755 6.9083004 -0.10105743 -12.377191 2.3806508 7.702426 2.7583938 3.1052032 3.5994866 10.582005 7.9214845 -6.681829 0.980716 -1.7065339 5.6630573 3.03004 -11.784373 -5.5217757 5.0372896 -4.8624816 -0.009465378 -5.1932077 -4.5202675 -10.077159 5.1457453 7.45175 -3.9186437 2.539927 7.202935 7.4821167 -5.0954437 -7.47639 4.38162 -3.6008127 -6.3322434 -11.2561 -2.1000993 9.028665 4.5565734 -5.6032352 -1.6460371 -1.7564256 7.330161 -0.5260434 4.4038844 -2.4879162 -4.3724713 1.0415663 9.961316 -3.460779 -0.5100289 0.78311944 5.887212 -8.333678 -2.3547356 6.432003 -0.5060413 -8.515906 2.202374 2.226509 5.243743 8.557622 9.137453 6.3868546 -7.719042 3.6444917 0.26162803 10.488368 -0.37178656 3.9098618 5.321545 2.9886208 -0.7000224 7.174552 8.948633 3.1543884 5.214696 5.6205683 -3.0288212 4.6146436 5.211894 0.6594712 -1.8885214 -5.949555 -6.3505135 2.0263543 3.6978335 0.5130974 -4.7580614 1.2431179 1.895645 5.3936973 -3.9284759 -5.436013 1.0691698 -2.3356307 -4.7499814 -3.990815 3.3371196 -0.5994864 8.305328 1.9811143 2.640749 6.2896924 -5.1210127 5.977515 2.0752935 3.8309727 -0.4701162 -1.6921754 -10.011502 -7.7483387 0.18640976 -1.8343321 1.0354409 -5.3581276 0.28628352 -2.5361187 4.255733 -4.780246 -5.9658065 2.706603 2.6188323 -1.4373417 1.231334 0.96101767 6.358741 5.502538 -2.9373546 2.1007204 1.9836569 -5.061409 1.8745532 -7.094474 -1.7486203 -6.6363373 -1.1434591 3.5475347 -1.4180098 4.6692815 -0.9078832 -2.5672529 -3.7097611 -4.6713815 10.132695 6.2324295 -3.9152286 -0.04298705 1.5961664 -0.29784495 -8.350854 -13.984959 -0.38699865 -1.0127771 4.148296 1.1708242 -6.729772 -11.170513 -2.1268826 9.144373 4.8941207 4.554413 1.3724537 12.494644 -1.738991 -4.542726 -13.47637 -0.043067455 -2.700274 0.33135393 6.3805804	Ergosta-5,7,22,24(28)-tetraen-3beta-yl acetate is a sterol ester that is ergosta-5,7,22,24(28)-tetraen-3beta-ol in which the hydroxyl hydrogen is substituted by an acetyl group. It derives from a hydride of a 5alpha-ergostane.
1550470	3.6274474 3.4726315 0.6227394 -2.6288035 -1.8950102 -3.2937922 -3.8946028 0.32310894 -3.5627558 3.1105077 7.03329 -2.4089386 4.083846 1.4412577 0.52588576 -2.6281528 2.8190682 0.9908813 -5.7098746 2.3417928 -0.07834941 -1.6939954 -0.119641475 -2.9324255 -3.574421 -1.4459853 2.8825183 4.6357174 -2.3362267 -2.8110547 -0.52609795 -1.2642494 -2.281748 1.7309796 5.719391 1.9189117 0.99229777 1.100163 2.1685371 0.744034 1.107569 0.67159754 -0.7131676 -1.2610445 -0.7531989 0.3996662 -0.8382695 -0.6034662 -0.50402915 -0.35115588 3.751977 1.322186 -0.39932632 1.7470824 -0.43233758 -0.98636824 -1.7083433 -0.18132925 0.61997086 -0.92919093 -0.134248 -0.9795721 -1.3146949 3.6597497 0.18408574 1.7668704 1.949625 0.24696346 3.288838 -2.0853457 2.488502 -0.19388884 -3.1467893 -0.006273836 -1.1821806 -0.2783262 -4.772964 3.9102252 1.3372347 3.0854998 -1.9781202 0.36896586 -0.33637455 4.3848467 0.90383977 -1.1035736 -2.942953 -0.9717195 4.8986297 -1.66289 0.68144727 1.0761939 2.1425304 1.286965 -1.0685055 0.18171471 0.82540053 -0.6531924 -0.341995 0.5975598 2.0204742 -1.4452375 -1.8570993 -0.68527246 -1.8721837 2.3563697 0.08611029 -1.6332586 0.09693463 1.5644504 -0.30484465 -1.059721 -4.7355103 -2.462578 0.25213617 0.17298985 -3.086913 3.4529397 1.6047292 2.3823996 3.1676028 -1.9216192 2.7810292 -0.500434 2.2103958 -5.895316 3.9614954 2.6561534 -0.061077908 2.7051103 2.3028245 -1.7088566 -3.1170661 3.0332086 2.8221161 -0.8420181 0.7728014 0.58365124 3.9580512 2.9132435 0.49192405 0.7790058 -0.3904257 0.8486531 3.628947 -6.55773 -1.6313602 2.8572006 -0.9326628 -0.82878184 -1.9536487 0.095408015 -2.7903256 1.9927547 1.5936466 -1.3378816 -1.0401456 3.1446438 4.740757 -1.9728246 -4.5722346 3.040079 0.71966934 -1.3797233 3.2368307 -0.38546813 2.967534 5.2923055 -2.5263634 0.6807919 0.10446912 5.6512337 -0.32748944 2.8476617 -1.7417961 0.93624395 4.4933505 2.0669641 -1.0196213 -1.0585004 1.6818684 0.32045555 -4.3265185 -1.4274135 1.1743065 0.15051849 -3.4658 0.0024115741 -0.84485036 1.0040056 1.1483543 4.1690865 1.9603021 -1.3193052 2.616843 1.873627 4.8202868 -0.6777328 2.122123 2.228379 0.5019123 0.6459644 -0.2977703 0.96611637 -0.74807256 -1.4046414 1.1256394 -2.1679425 1.9319015 -0.42881542 -0.92938 0.4363145 3.2484033 -2.2876754 2.2143145 -0.17747372 0.5554842 -3.1432962 1.7700696 0.4686122 -0.18502003 3.926564 -2.6801095 1.40879 -4.090922 2.493459 -2.1371827 0.34552935 -0.3910081 1.3372701 2.228884 2.2220924 1.2458153 -2.095158 0.60442543 -0.7540228 0.32583755 -2.5779932 -2.3751018 -3.834632 -1.6160629 0.09111872 0.88997376 -1.431214 -0.8098069 1.5995797 -0.9225675 0.36319876 -1.6907322 1.9588089 1.646345 1.6192205 0.1732007 -1.0178707 0.36277586 -1.8088349 2.0719514 -0.37836775 -1.413766 -2.0336487 1.1607529 -1.739424 -2.900388 -2.6308706 -0.42215404 1.6432798 3.4029653 0.4233447 2.006094 0.023248896 -0.68142056 -2.4889872 1.4865092 1.339552 -1.0150411 2.1623008 0.13670447 2.0654013 1.8083117 -1.0011278 -4.144418 3.2582104 -2.5804114 2.2661326 1.250127 2.6081533 1.5149882 -0.9697799 1.4911499 2.9644654 2.4613395 1.8381944 0.446035 -0.052554745 0.8440158 -0.6772245 -0.48815393 0.9837587 0.46551126 1.9635205	Ethyl sorbate is a fatty acid ester obtained by formal condensation of the carboxy group of sorbic acid and the hydroxy group of ethanol. It has a role as a metabolite. It derives from a sorbic acid.
57339539	-8.552181 24.263077 1.8924072 -42.036983 3.109504 -49.404602 -10.187512 20.851551 -24.566757 5.411041 20.109186 -34.687366 6.6439033 -3.7951336 1.1294862 -24.4004 3.682357 -1.7977958 -39.77774 25.619316 -38.55666 -25.769827 -12.148106 -40.742374 -11.378893 8.809393 23.56293 27.165777 -24.192047 -38.25389 -7.779649 -21.082611 7.4153333 30.68902 9.119834 27.41075 2.2531874 25.766478 -0.15407848 45.86583 -13.835909 1.6642662 -1.7941725 -7.7324185 -49.98029 -8.324178 12.325077 9.889218 -14.401885 32.51843 33.466934 14.832706 8.753575 27.759476 20.652426 -9.386281 15.631013 -2.5657606 -9.256296 -9.320828 -5.9078307 -16.695843 30.498667 18.346344 -29.536505 23.739092 16.100359 9.975854 1.3058124 6.9724154 3.8548992 32.71291 -33.90388 4.5559144 -21.184887 -2.7561142 -27.154886 -1.1347286 11.994649 38.390785 -31.557285 -25.325363 -11.211664 25.017057 18.477646 -17.29371 4.441358 18.779202 28.866257 0.14288282 -5.726734 -2.0726466 -5.325993 24.144579 -0.54518044 5.0480275 1.628146 -5.553376 -33.91412 8.450834 3.8395631 7.4014716 -28.075335 -27.550554 6.79425 -14.124288 -11.311353 -9.212 -1.337258 31.839554 -29.40736 -30.005867 -36.077835 5.9468904 12.874653 -18.064943 20.953 25.930471 9.641834 35.20311 15.781065 -4.553448 -27.69925 -4.909723 33.4763 -41.22104 46.428837 53.04931 -2.7073567 15.463352 57.328472 3.4571922 -39.04998 33.66796 35.056076 -6.095373 -19.502254 -18.944803 55.700535 7.8536687 -9.833495 -14.764817 10.986776 38.376102 55.23292 -55.74129 -5.921436 19.347467 -40.462944 4.974828 26.21105 -11.933302 -42.114365 15.354613 -8.831646 -3.4784205 35.200134 15.96366 35.662563 -29.752588 -49.05565 3.6119947 -19.690779 -37.260845 19.64424 -37.287987 61.163864 20.562368 -26.360472 -2.5585535 -15.4371195 21.029455 20.091047 4.899053 4.155917 -23.209457 58.326454 41.17531 -54.933086 -57.66668 46.810665 -13.266981 -27.652987 19.236155 35.798492 15.205502 -27.910011 12.54608 12.696559 28.32118 49.258686 26.73713 8.40975 -26.114992 -23.668154 4.064858 23.669012 15.243877 5.908456 -13.008635 -22.949778 -38.38145 12.963932 27.330326 -7.519213 -11.466659 26.901657 15.046783 34.401985 25.794014 4.4774013 18.529343 7.651439 -10.766623 24.923735 15.34381 -43.583447 2.3816257 17.44436 -4.0811267 4.916105 5.938403 -31.758291 10.629583 -53.95789 7.997044 1.5507003 11.663726 -27.36514 15.836617 4.3418546 19.087717 -32.781746 -19.348354 7.4878464 11.356201 20.431187 -0.46506026 -4.6461024 6.587357 22.458935 -2.5910182 -10.137125 -8.643523 12.963872 -26.678865 2.6401079 -4.4396257 -28.73474 17.88022 38.43292 25.012114 -1.5054455 15.756913 -26.046745 0.54539776 46.900562 -21.929771 11.362279 -17.064909 9.292696 -33.520752 -19.72166 3.8933265 -6.01241 4.353845 13.583289 18.6257 29.846601 -13.185004 -5.8431873 -0.49823022 19.495852 40.107296 48.314297 -15.747605 0.53615904 14.106131 -16.548445 -9.177221 -35.74491 -7.545904 -9.58746 24.4727 34.751083 -5.2084846 11.428045 5.3805275 26.82688 -11.781329 51.908215 -2.4664595 33.800083 -21.046164 -5.9522357 -31.43697 10.455817 1.3427095 26.720566 19.728235	Gastrin-14 is one of the primary forms of gastrin that is a 14-membered peptide consisting of Trp, Leu, Glu, Glu, Glu, Glu, Glu, Ala, Tyr, Gly, Trp, Met, Asp and Phe residues joined in sequence. It is a gastrin and a peptidyl amide.
45480599	-3.4561813 4.971529 2.4495213 -0.7028685 0.09927674 -16.194715 2.2196665 -1.2381091 9.699881 3.899209 -0.515062 -3.9512262 -8.108229 5.4282117 4.0584936 -1.1606268 4.902936 -7.8087983 -19.57324 8.76537 -4.9800825 -13.791972 -8.998228 -3.7094967 -6.808474 1.9226274 2.1020977 5.0360403 1.6972651 -5.5896997 2.3497534 -1.6719209 2.3221292 7.3971786 13.850722 0.54658186 -4.4435635 8.03726 1.9065547 0.46441567 -8.712343 3.6201742 -1.4509234 0.55682707 -2.6371546 -0.52313715 -0.73252326 5.5656133 -0.62567693 17.47581 5.8898253 -2.52457 8.643674 0.76441586 13.027607 0.5333424 -3.4550118 8.799057 -2.7650037 -1.4849024 4.1174393 -5.753386 1.6190422 4.358885 -5.65484 0.55662614 4.189594 3.9818933 -0.861851 -6.355112 0.8560174 3.6153798 -10.034248 3.2165964 -0.12108167 -5.8209195 -14.447619 8.579214 0.12573522 2.1819193 -9.046736 -5.9623117 -4.7905245 2.940389 4.7434683 -2.5114293 7.1515594 1.2843208 6.5580235 -2.4533641 -1.7423291 0.03769697 -0.3654736 3.6459274 -1.9328243 -2.9164605 7.1552916 2.6017995 0.5926475 -3.4614651 8.189345 -1.501054 -11.1937895 -0.43487132 8.274847 3.117076 -1.9479233 1.1608095 0.97966075 4.346286 -6.973266 4.844241 2.7229283 -1.5471663 11.652601 -8.421581 -2.5424266 5.1038647 8.153813 6.471145 6.967555 2.641585 -8.330765 -3.398333 5.58012 -15.42228 13.974159 6.7072396 -10.798882 6.9836454 -0.07607746 4.271041 -11.347643 14.046901 17.180046 3.1462643 3.6474407 -3.095138 13.758374 11.61399 -6.199783 -0.4694088 2.5891123 3.5742908 17.208113 -5.972797 -6.5437946 13.138688 -10.80459 1.1339139 6.509482 3.2369337 -8.381016 4.0777206 0.32017386 3.2635226 15.210184 7.3227277 16.115828 -4.5094104 -15.194187 1.3788558 -7.158009 -0.66793823 4.446071 -2.1097567 22.21553 7.024059 -9.707724 -0.33011967 6.9532647 10.059154 6.318557 -0.60158724 -2.7471352 0.16744097 10.535022 11.075678 -2.8021553 -1.717701 -8.806938 1.3394964 -8.406212 0.31011146 0.35800633 -3.4179363 1.56123 -5.9603143 2.8621895 -0.56902635 5.8766756 4.435545 2.6286879 5.1268387 1.2723951 5.3032475 1.8320382 1.0946119 2.073747 1.7349932 0.58738345 -1.2877051 4.41593 11.110479 3.627031 -0.3778401 -1.2592254 0.7607328 0.1593951 5.9100933 1.8905395 -1.9615645 -5.7258034 -2.777895 -4.1831794 7.052848 -1.5218172 0.41608527 3.456501 -4.597557 -1.4603926 -0.3403612 -1.0293423 7.9382105 -3.493579 -7.6951537 -7.665783 2.7350786 3.2879372 3.8753905 0.015179172 1.9298507 1.6398311 1.4105377 -2.3379974 0.9958684 7.7843237 -0.80807924 -11.224553 -5.307433 -2.8983874 -0.6495757 -1.3390841 -1.9727739 6.8272104 2.0315332 1.866798 -5.4199967 -2.3350782 -2.6756182 3.4007235 2.94008 -5.44993 5.781832 5.0256524 6.7272534 0.60962427 -11.349316 -4.751653 3.7562058 -6.076661 -4.530863 1.2202402 -1.0008357 1.1789484 -2.3124816 5.7002077 4.589789 8.731659 -1.5547242 0.8888959 -0.51506376 1.2007989 1.1636461 11.704966 10.734145 -1.7165729 -5.0965157 5.823711 5.6573377 -0.9604038 -1.9068508 2.7103105 0.9277991 7.6660423 -7.2989135 -4.9059386 -3.2906322 10.112302 3.1655002 4.3153934 -5.735236 14.266169 -2.0785935 2.434103 -13.068061 -2.00957 -3.1322622 6.5215383 3.1589105	Beta-D-GlcpNAc-(1->3)-alpha-L-Rhap is an amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 3-position. It is an amino disaccharide and a glycosylrhamnose derivative.
6991987	-1.3398721 1.472061 0.27529562 -2.7315114 0.2778144 -4.648204 -0.032505304 0.59432554 -1.4667376 1.6674129 1.8616693 -3.412698 0.29266292 -0.23655975 0.5482863 -1.1855408 0.4875134 -2.1868658 -4.0958767 2.4130526 -3.0530517 -3.4681232 -2.5728958 -4.5619698 -1.5586207 1.7477818 2.0799413 3.528881 -1.8120911 -4.4598784 -0.6719154 -1.7918278 0.47733188 4.5387387 2.540384 2.6609733 -2.5746984 3.0797648 1.3464814 4.176077 -0.047061726 0.17757212 0.15619522 1.0394784 -4.07036 -0.41643804 0.4776815 1.4222199 -0.83721066 3.6415176 2.6845632 -0.13316995 1.3520005 3.090458 4.419784 -0.7961581 1.5852816 1.7089928 -0.053710237 -1.4262608 -0.5249082 -2.9773192 3.0976958 4.317652 -3.6937947 2.040026 1.6291277 1.2075964 -0.6584315 0.45488432 1.0575646 2.0452225 -4.2345037 0.116312265 -1.9516792 -0.771398 -3.5191736 -0.97552496 0.016279034 0.9615746 -4.697186 -1.0631168 -1.5674781 3.5265424 2.381697 -2.774998 -1.1488872 1.4278368 2.1181011 0.60360414 -0.8153467 1.6589699 0.53139794 3.4164991 -0.60515016 -0.1264364 0.5036235 -1.2533332 -0.770369 0.57824844 1.0605145 1.7003918 -1.3818743 -1.287435 -0.8779876 -0.9862164 -1.9869998 0.74230933 -0.39196002 4.180672 -2.6845746 -1.4458306 -3.6718855 0.21387938 -0.6928609 -2.6535654 0.83291817 2.8673959 2.2479424 3.395826 0.7066177 1.8047992 -0.83937114 -1.0632954 1.8879594 -3.1229002 6.0678344 4.1786737 -1.8300338 1.6777904 3.6459346 1.6220952 -4.02248 5.0239973 2.080018 -0.46807182 -1.4722399 0.24407329 7.4919786 1.5205451 -0.9728997 -1.015778 0.6176243 4.206065 5.5302653 -4.8502436 -1.2522331 3.1547828 -3.3220208 0.53106177 -0.6090528 -0.09574093 -3.1377134 2.067711 0.08130629 -1.0680177 2.2681458 2.1659 4.9022818 -1.8832186 -6.419449 0.8593732 -1.7160059 -3.4542034 0.7296666 -2.4081619 4.3459816 3.8167677 -3.8407269 0.94357264 -0.15816692 2.952067 0.77086043 1.4938908 -0.13657658 -2.1033607 7.1214066 5.6788645 -4.512637 -5.738058 2.538151 -1.4497399 -2.34006 1.9985156 2.7608066 2.1338162 -2.861243 -0.63178605 2.1673067 2.5372772 3.894827 3.0736887 1.3353668 -2.707367 -1.0028597 0.79126936 0.84971404 1.0963299 2.1714203 -1.0376139 -2.8983672 -1.5751569 0.6189737 3.191197 -1.9074131 -1.1924815 2.5071592 1.0079616 2.089979 1.4150835 -0.7426656 0.18073206 0.47271395 -1.2071681 2.7391205 2.2724662 -3.903088 -0.40491983 2.5526617 0.27356717 -0.46855783 2.8121316 -2.823766 2.2016525 -5.593906 0.7868606 -1.2382345 1.9256637 -2.7377918 2.6397672 0.65833545 1.3363423 -4.1598063 -1.7888628 1.0556763 1.5186874 1.7811147 -0.14458005 -1.3663927 0.25539 1.975439 1.6284727 0.9897791 -1.3577013 0.54948545 -2.266275 1.4774756 -1.5623528 -2.7376237 0.6878787 3.4100573 0.97345424 -0.33468944 1.9645423 -1.1629844 -0.50168055 3.9584718 -2.8049695 0.05161649 -0.29972473 1.4200231 -3.0072863 -2.606957 -1.8870802 0.53507805 1.1655611 3.080713 1.2208537 4.519792 -1.9614193 -0.84311116 -0.8420445 3.1872692 4.338109 3.4803605 -0.2991036 -0.7707946 -0.40553182 -0.3420773 -1.5132575 -3.227585 0.19150966 0.26479894 1.5072113 3.4329233 -0.13806245 0.71756303 0.5583015 2.4759612 0.4469636 6.4615946 -0.71570784 2.9479117 -2.3151333 -0.95137846 -3.9397166 -0.18635508 0.055009246 3.3387947 0.5608825	N-acetyl-D-methionine is an N-acetyl-D-amino acid in which the amino acid is D-methionine. It is a D-methionine derivative, a N-acetyl-D-amino acid and a N-acetylmethionine. It is a conjugate acid of a N-acetyl-D-methionine(1-). It is an enantiomer of a N-acetyl-L-methionine.
1474853	-4.513228 7.5504203 -1.007915 -4.705636 3.3010657 -10.100301 -11.062132 3.2200212 -4.138356 3.1607382 10.035476 -9.174411 1.6012633 13.09923 8.917989 -1.6324878 2.1173232 0.731821 -13.893473 7.6661086 -6.9246254 -1.0845461 -0.13197088 -8.784138 -1.8517599 -0.96355903 -2.4404974 10.670108 -2.1279736 -5.009111 1.7537932 0.13376752 5.2366652 4.498613 -0.5664274 5.8476095 2.8596249 4.443372 2.0713844 -2.6062248 -3.1231196 5.4865613 -0.43129563 -7.0796514 0.32173154 -8.315097 10.325274 -6.7686176 1.0590291 5.266308 9.310498 -1.0450168 5.5264297 4.370404 -1.260847 -1.7638773 -3.7433615 -5.6284723 -8.126683 -1.9985209 -2.8586226 0.47320575 -3.093317 2.8587153 -0.815535 -0.64335304 -1.0959218 -1.3515198 -1.113533 5.2215014 0.034930438 1.6774036 -2.8452663 3.1674588 -4.2215176 0.40548205 -7.89886 10.39422 7.98316 9.7478075 2.5012064 -5.170754 1.9177277 0.09603605 -2.1782458 -1.1116092 0.029327095 -5.5486746 11.973989 -3.6001964 -4.091363 -10.513954 0.83254063 0.98692924 4.709563 1.9644388 2.0287974 -1.0379922 -6.605467 0.327563 -3.7254903 -5.8628726 -7.100716 -3.1232195 4.1065965 2.2613225 1.857722 -9.907039 2.9383538 4.447565 -5.124127 -5.2242785 -7.627064 -3.6271112 9.556791 -5.23635 5.139759 3.0840876 2.6007648 6.4852834 5.0600176 -2.65266 -7.876392 -0.9952728 14.019032 -9.8447 10.029357 6.8213954 -2.4169834 1.5493017 6.2583666 1.6710622 -10.702751 3.3421097 10.02341 5.870761 -4.5137515 -7.929293 1.8108155 8.101388 -3.3612165 -1.5651033 -0.9291634 5.8355393 12.8061285 -9.846506 -2.0690284 1.5929157 -9.39071 3.419417 13.22393 -5.785386 -17.114965 3.5189555 -2.1580238 0.9444204 5.5098076 -0.26902932 3.582713 -11.247103 -2.1119213 -1.5577089 -6.7524962 -2.9595013 9.765858 -5.4158745 12.789979 6.607286 -3.648603 -5.038766 0.7099112 -3.9742799 9.188524 -3.6877913 7.3280277 -5.845022 3.7196841 -1.3677824 -7.563129 0.69576705 9.068813 0.1291395 -4.777966 -3.1243367 7.66782 -0.6086801 -9.507764 4.0969634 -3.145207 -0.15951167 10.187007 -6.053596 -1.1413658 -4.375796 -6.905837 -3.7423744 1.5205106 -3.1002192 -0.34358203 -2.608309 4.4160843 -10.772477 4.0330634 3.7779624 0.5426725 2.6405163 -1.8825252 -2.1144884 9.436109 5.030579 -3.9618444 10.588555 3.3204207 4.970056 7.28549 4.493301 -2.6535003 7.720934 -1.0907242 -3.8879478 6.5493093 -15.647218 -10.352346 -4.1822443 -9.497527 -0.24798769 11.997163 -4.624656 2.2327087 -5.379965 0.4565894 14.106352 2.0399888 -6.1844797 -3.2339594 1.6998401 -3.0129304 0.72018623 2.1205108 -0.9550799 1.4223534 -6.6609917 -3.1248407 -1.0537646 -0.35746887 -1.8631499 5.1845794 -1.7506931 -5.4596906 2.6211348 -0.012544058 7.418424 10.776907 -2.0620666 -7.895836 0.18067685 2.7662954 -7.5755973 1.3925251 -8.508073 -4.4579077 -4.406187 -7.3098874 6.887553 -9.0374 -0.8780314 -5.9655023 3.1331718 -0.48583853 6.741987 3.655397 -3.3369937 2.8565695 10.275944 16.913298 -7.8128314 6.0443206 7.0094376 3.347016 -0.36612636 -9.9135475 -11.194761 -8.274655 9.923011 6.0040336 -4.421373 7.6054764 -2.957809 5.7543826 -4.1923256 2.805863 3.2138238 9.448427 -4.6537685 3.39814 -4.923231 -0.116454616 1.534956 0.14539039 6.465719	Src Inhibitor-1 is a member of the class of quinazolines that is quinazoline which is substituted at position 4 by a p-phenoxyanilino group and at positions 6 and 7 by methoxy groups. It is a potent, competitive dual site (both the ATP- and peptide-binding) Src kinase inhibitor. Src Inhibitor-1 is one of the 'gold standards' for Src kinase inhibition that has been shown to use PP1 or PP2 in parallel with Src-I1 to inhbit Src family kinases. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a secondary amino compound, an aromatic ether and a polyether.
149547	-6.825939 3.733562 -4.3718724 -2.371832 -2.7500405 -10.892721 -12.552045 1.8748641 3.2235007 0.46009696 15.945465 -17.604868 -0.6278198 30.10016 13.909577 -3.101364 13.586422 -1.052781 -26.867176 11.422885 -5.0794973 -9.223937 3.741812 -8.355332 1.1249679 -1.3902092 -3.423715 18.488377 -5.750696 -5.220829 1.425775 -2.0542672 10.0597515 9.843266 2.4235322 8.881278 -0.4403478 4.854206 4.32721 -4.6811323 1.1600646 4.21492 -6.4185014 -16.879868 8.690204 -7.447378 15.886815 -11.497175 7.622154 11.777401 11.718145 -5.265828 6.8599505 10.589372 -0.50942105 4.1878943 -10.63152 -10.02151 -9.078992 -5.3062205 -5.248002 -4.5452967 -6.8005056 5.002222 -1.2033195 -5.0772448 3.0619864 7.2921314 0.33434188 8.059038 6.3925357 -5.084871 -2.5744483 0.7034941 -6.028847 -6.4313197 -14.338212 22.346254 17.0427 18.27387 -1.5198034 -10.090678 0.06046498 1.1800966 2.318528 -0.8974563 -5.1355195 -7.391002 19.04339 -7.4727244 -5.737374 -8.75602 1.1221789 -1.2553226 6.5143056 4.232239 5.0340137 3.0956151 -4.0346417 0.14114103 -2.7128708 -16.454668 -13.751284 -2.9006455 7.6892395 4.281232 2.752189 -12.835632 5.349674 -1.6041919 -8.871019 -1.5801883 -7.3726206 -1.0725288 14.777281 -5.888611 1.0156767 -3.5515213 7.0210094 11.632534 11.13081 0.611696 -7.826902 -4.976395 14.623307 -15.025955 12.485092 7.7253304 -11.549882 5.379853 6.0978503 3.7337613 -16.104456 3.5808687 20.657293 10.6712055 -3.0249052 -4.808043 6.1980953 20.143425 -9.250665 -7.5335097 -8.239981 8.941296 18.247168 -10.773993 -2.1253476 0.32559448 -10.860802 0.2751181 14.129798 -4.3019695 -29.69479 5.7339396 -6.0643134 6.2038126 12.005438 2.3577929 0.54005486 -15.006897 -8.863115 2.944759 -4.1860585 -6.4088426 20.486506 -9.3462715 17.18995 12.131918 -6.7037115 -7.713741 1.5789279 5.9268913 10.07231 -4.829272 3.438087 -2.324413 7.7262077 4.698238 -5.6633325 4.7465453 8.264544 -1.8157221 -12.779161 -7.0470686 5.9796786 -7.2296705 -13.240327 10.024479 2.629869 3.912577 5.1018505 -3.466773 1.4241457 0.9021354 -10.563035 -2.880292 3.199315 -7.9998865 -2.6226892 -3.3840766 4.123744 -11.466911 2.8679624 5.480382 -2.8365743 1.6664944 -3.0655117 -3.6636739 8.58182 4.1540794 -6.3275437 11.796375 -0.86539185 0.08450559 6.5426006 2.4989812 -0.44000074 13.306784 -3.2457142 -4.495958 3.9444678 -16.801386 -9.195071 -3.3094811 -9.366022 -5.5069046 16.596352 -7.7082987 4.8696384 -11.655153 9.047517 19.119934 4.096966 -5.8055415 -5.9987364 -0.3362232 -3.088661 0.7656617 0.73371255 -4.6752033 1.5249813 -11.631033 -9.050529 -1.4048072 3.2456489 -2.2132134 9.637386 0.49581882 -4.927401 0.72277117 0.12960076 8.6785145 12.412563 -1.1161461 -8.031162 -2.604464 4.0523324 -10.412226 5.3469343 -13.303133 0.046871886 -10.472814 -10.02157 10.7377405 -13.244895 2.8052144 -4.7835784 0.88731563 0.06311578 10.371645 9.420683 -9.29812 0.62569535 19.639944 18.822895 -5.426819 10.624018 10.270364 7.0284743 -4.1925187 -20.585506 -13.04733 -14.958899 13.620966 13.1968565 -10.224778 7.4078646 0.58904094 14.108621 1.4089359 0.2062216 2.0919 16.947613 -6.868104 4.858385 -6.83502 0.6969091 -2.0361161 3.440622 10.225211	Nigerone is a biaryl resulting from the formal oxidative dimerisation of two molecules of 5-hydroxy-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one to form a single bond linking position 10 of each moiety (the 10Ra enantiomer). It has a role as a mycotoxin, an Aspergillus metabolite and an antifungal agent. It is a biaryl, a benzochromenone and a member of phenols.
281	-0.15238602 0.065551706 -0.046674736 0.41081297 0.06640888 0.24145375 -0.2164556 -0.3292799 -0.24193145 0.38249904 0.11641109 -0.20232624 0.45109957 -0.007564882 -0.032399923 -0.32733703 0.1682325 0.012086351 -0.48211482 0.2482668 0.27674696 0.45362726 -0.46598536 -0.047523394 -0.17899483 0.06555887 -0.38704586 0.010969745 -0.2013612 -0.16457371 -0.101430304 -0.03977354 0.17133695 0.46356353 0.31545544 -0.47227436 -0.24923106 0.62345207 0.36389887 0.06698899 -0.11071168 -0.3333375 -0.13672322 0.23967598 -0.33091608 -0.18723978 -0.04708823 -0.3555048 -0.6191232 -0.37030387 0.35660714 -0.33294582 0.20896168 0.22207132 0.11438982 0.2790239 -0.14799613 0.23736066 -0.20363598 -0.43817678 0.12785284 -0.19484742 -0.0462212 0.562898 0.058035396 0.060497135 -0.21689051 0.14826739 -0.13153186 0.0071316203 0.019494418 0.43515047 -0.5814872 -0.145742 -0.104416214 -0.014035577 -0.009132743 -0.31543535 0.27726698 0.409015 0.09995446 0.16851097 -0.3949494 0.7570602 -0.33141834 -0.41345593 0.2192091 0.018858224 0.15023908 0.18079835 -0.19046725 -0.0049472693 -0.1752181 -0.065319166 -0.5665635 -0.07835933 0.1933289 -0.38293886 -0.09237544 0.29445904 0.80492073 0.042266585 -0.33090964 0.24001023 0.124005325 0.21496138 0.5146798 0.06298719 -0.02876027 0.52302337 0.009023257 0.46141422 0.20934784 -0.35010898 0.34690768 0.043994583 -0.033654734 -0.40513438 0.027942128 0.17116807 0.11005594 -0.27641925 -0.205104 0.20056766 -0.0656019 -0.343463 0.4859926 -0.1209063 0.07502778 0.32471386 -0.06329456 -0.47337562 0.029265426 -0.15811291 0.17076616 -0.3950122 0.24572036 -0.06054866 0.20223835 -0.014975829 -0.2286124 0.22577895 0.7673608 0.116673015 0.17747402 0.038793042 -0.38607213 0.4690826 -0.5110105 0.12255652 -0.30532348 -0.02352198 -0.05830485 0.18782924 0.10630016 0.13974158 -0.0034294464 0.34174144 -0.0031643808 0.24776965 0.2549892 0.193353 0.088672556 0.17272654 0.1996108 -0.18013604 0.30273554 0.1441573 0.23742467 -0.1740517 -0.53507966 -0.124650255 0.11329215 -0.4160868 0.27154237 -0.2334958 0.34246302 -0.21939757 -0.05592695 -0.36034653 -0.10289112 0.0999839 0.06651059 -0.662851 0.55222285 0.092066765 -0.9046684 -0.20015892 0.6252165 0.08740169 0.95945233 0.3648666 -0.27698407 -0.12414429 -0.25138476 0.28297538 0.6072267 -0.16967551 0.617818 -0.030248396 0.124996565 -0.10025269 0.30874085 0.21500461 0.18091345 -0.3389442 0.091938056 -0.07921772 0.36964735 0.31999424 -0.45128542 0.7872652 0.22271225 -0.41226888 0.63574326 0.19592498 -0.26172936 0.37889606 0.34819475 0.14035419 0.27034476 -0.48464328 0.25064588 0.032181423 -0.59535253 -0.2780908 -0.22749764 -0.6439614 0.24241021 0.45370057 -0.18972029 0.56808984 0.04009913 -0.14107239 0.37949103 0.4010443 -0.09548397 0.08098139 -0.3973209 -0.15561336 0.44111025 -0.27103743 -0.197733 -0.1030988 -0.5446069 -0.40199178 0.11027065 0.016445551 -0.40310836 0.13247778 0.075015426 0.20133615 0.29156798 0.80748796 0.15968145 0.39671722 0.33318406 -0.7430124 0.2208412 -0.23942454 -0.094834626 -0.19303626 -0.18060341 -0.53743076 -0.03250684 -0.37640166 0.5265918 0.29365706 0.37677532 -0.16609357 -0.17573124 0.07801831 0.2184501 0.6346786 0.36855793 -0.31856987 0.28291884 0.900156 -0.23332015 -0.21892488 -0.25412637 -0.6090084 -0.7493709 0.022503722 0.18826881 -0.2362595 -0.42149952 0.36957672 -0.02395588 0.008725919 0.7035372 -0.1088443 0.2996034 -0.012044784 0.1771256 -0.1752849 -0.08199861 0.45031804 0.7301738 -0.04373827	Carbon monoxide is a one-carbon compound in which the carbon is joined only to a single oxygen. It is a colourless, odourless, tasteless, toxic gas. It has a role as a neurotoxin, a signalling molecule, a vasodilator agent, a neurotransmitter, a metabolite, a P450 inhibitor, a ligand, a biomarker, a probe, a human metabolite, a mouse metabolite, an EC 1.9.3.1 (cytochrome c oxidase) inhibitor and a mitochondrial respiratory-chain inhibitor. It is a one-carbon compound, a gas molecular entity and a carbon oxide. It is a conjugate base of a carbon monoxide(1+).
38351	-3.7945764 12.381864 -0.7366653 0.6511741 4.27563 -32.474495 -2.1432524 2.0187936 11.427581 7.3208313 2.17882 -12.859098 -16.03217 8.63836 5.4978185 -3.5733116 5.1723323 -11.101776 -38.268032 18.602736 -14.70358 -21.963385 -14.340606 -9.385226 -11.455888 5.5387325 1.406061 8.994044 -3.2886646 -7.6529565 0.90882975 -1.3636285 4.6976385 18.99961 22.793066 2.0400472 -10.925404 15.853367 -0.5091257 0.49930665 -15.460942 3.277556 -0.15001859 5.831456 -11.323757 0.5901819 0.23220496 7.8695493 -4.8990555 30.645922 6.970275 -0.48176587 14.822501 3.5498729 15.894213 5.5196023 -7.100394 13.5822935 -6.671015 -8.563864 5.5430937 -9.114866 7.0991626 9.914293 -13.860853 1.2067006 6.856144 8.313784 -2.6281385 -5.4101677 3.5209968 8.243532 -14.400611 3.6229265 -2.1373253 -11.246883 -22.528381 18.764935 5.9138575 11.395929 -12.198906 -12.460608 -7.58065 9.583607 7.301668 -7.1135664 7.112784 5.94428 16.641844 -4.726867 -1.4013879 -2.4202454 -7.7379084 6.803388 -3.2650642 -4.433175 12.985653 -1.0407374 -1.6555877 0.10198134 9.819447 1.9345876 -20.529428 0.5049352 15.423832 2.5397322 -4.0028176 1.5838962 2.5209477 7.487383 -18.74789 5.481069 5.67196 -3.208764 21.000416 -14.3789425 -0.9914781 9.863249 10.9554405 17.3876 14.204206 4.143766 -22.671555 -8.3343935 8.841978 -22.5556 26.298391 9.675809 -17.025187 11.293717 6.448835 3.0003946 -13.871702 23.957426 29.13585 2.472038 9.987799 -6.822758 20.695248 15.655929 -11.301398 -1.337936 5.7519417 5.165775 32.39285 -8.784141 -15.917489 26.314377 -18.341908 3.549706 16.612038 2.2947264 -6.1107244 1.7864894 -3.2882774 9.911255 29.89885 10.833434 23.599699 -6.290013 -22.44622 -0.4180954 -15.714338 1.4672905 7.2671247 -6.472723 39.92221 8.398594 -14.578928 -3.7637174 10.886284 15.350564 13.770896 -4.8216386 -3.0967689 2.4241881 21.07914 19.888754 -7.8034353 -7.172677 -13.243411 6.2657976 -14.8652315 -0.97603655 7.740723 -0.12725401 7.4552827 -12.618526 9.427738 0.43480235 13.582261 12.003281 6.0128875 8.131212 -2.3222392 8.705645 5.33369 4.004962 1.1857857 0.18272543 -2.6111302 -10.165635 13.800421 18.064623 9.152495 0.8732808 -4.2641463 4.275914 2.3459523 14.405489 0.88208175 -0.7658613 -9.8792925 -3.54085 -3.2390501 12.33909 -2.8429549 -2.556568 1.5231 -9.68037 -5.4172664 -3.84629 -2.967301 14.90087 -8.9020815 -18.02231 -15.501879 4.279004 4.9172535 8.756756 0.074720755 8.336344 0.90923417 6.1705713 -2.9611287 4.467755 18.09615 0.4108547 -17.43297 -7.706216 -4.745019 -4.0875626 -1.5925086 1.4620672 8.954886 1.6753526 3.9623923 -10.889894 -4.329739 -3.546839 5.684792 6.531503 -7.043052 11.808119 4.5608897 10.123462 3.0199633 -25.010172 -4.411585 5.22744 -6.8714485 -9.020483 3.886322 -0.79474634 4.825665 -9.382293 12.871465 9.287051 13.166487 1.074167 0.08328076 0.4382623 0.54696834 3.096472 24.495564 15.981133 -1.0865346 -12.568197 10.10076 5.0402675 -1.5168272 -10.025117 2.2692094 3.9772139 19.93246 -17.96541 -2.966013 -3.5246947 18.068886 4.5370984 12.156162 -15.127825 26.819729 -4.5219254 2.599436 -22.702547 -1.6115977 -3.9637117 13.389781 6.958493	Amikacin disulfate is an aminoglycoside sulfate salt obtained by combining amikacin with two molar equivalents of sulfuric acid. It has a role as an antibacterial drug, an antimicrobial agent and a nephrotoxin. It contains an amikacin(4+).
94543	0.49783337 3.4580874 1.2877092 -4.7191772 2.829464 -2.840007 -4.1329117 3.690643 -4.6900544 2.6983702 3.9798994 -6.413193 0.4648922 2.3710701 0.89855736 -2.8918731 -0.12293743 2.5836504 -6.807133 0.8867112 -4.8062162 -2.3639817 -0.47945935 -9.14016 -0.83938766 2.9603627 -0.19398427 7.021073 -4.3935137 -3.7156558 0.33682612 -2.082089 0.2830572 2.8527827 2.5723016 3.8226726 -1.3377761 7.512823 -1.866183 2.215678 -2.7310967 -2.7803378 1.5330067 -2.7967134 -4.4779763 -1.4207692 2.64382 -0.14687783 0.28839728 4.567456 4.7561517 1.9311583 3.276546 2.526722 -0.069840014 -3.762556 -0.16314945 -3.2882018 -1.3808879 -1.6335702 -2.1431224 -4.3282285 -0.314576 5.7806673 3.4936147 0.77576286 -1.1312149 -2.840746 1.1446607 0.6410097 -0.17076334 -0.688808 -2.054123 3.609921 -1.873029 -0.36597008 -1.5909277 5.853708 2.0773265 2.2314632 -1.3830537 -2.0172043 1.1075047 1.3031039 0.028506529 -0.1804555 2.2402017 0.6094962 8.627866 -3.0678816 0.30887783 0.36708197 2.2258406 -1.3903745 1.4893919 -0.6812732 0.77463734 -0.54265904 0.10697817 3.5018606 1.1019765 1.5470648 -4.219274 -1.3190595 -1.9602803 3.7459106 2.1878033 -1.2874494 1.906813 5.4816027 -3.4579887 0.20503789 -5.8612566 -1.821157 3.5828273 -2.2000422 1.7997947 2.1093276 2.1741712 6.0636425 5.455588 1.5798551 -5.8901777 -0.56223136 4.388697 -8.942363 5.0134454 6.6292973 0.73005784 2.7717254 7.3754234 -3.0407515 -4.3345695 3.139094 5.2213526 1.7125642 0.6471054 -0.082379214 6.638295 1.5100458 -4.9017324 1.215917 0.18823779 2.901298 8.412875 -8.928181 -2.6665988 5.410049 -5.885301 3.228041 5.8738837 -1.8739624 -6.09337 1.401711 -3.7669594 2.2906542 4.2152567 4.948744 7.3940935 -2.9144275 -5.119472 0.07020055 -4.197103 -4.437438 6.702464 -0.4717059 6.389576 5.331278 -3.3616164 2.3980033 2.9879549 3.9507172 2.128548 -0.45937636 -0.23367064 -2.133084 7.407699 1.7967162 -8.04229 -5.9423776 3.1034062 0.54773253 -4.57408 -0.5285725 4.620798 2.0747151 -2.16674 1.4837047 1.01208 3.2283938 3.7528934 4.2422776 -1.9072732 0.06177652 -1.9346886 0.01310879 0.5016768 3.3781745 2.1482925 0.7408358 -3.270882 -4.590268 1.7636231 3.227087 0.8651591 -2.680333 -1.1755605 -0.61934286 1.7188948 1.680014 -3.4641862 1.6641226 3.381875 -3.9908428 1.5643882 0.71191007 -4.628025 1.1292691 3.1404908 -3.3106728 -0.15810145 -1.7641306 -5.8953543 1.1042844 -10.626524 0.97586226 0.7863857 -0.54376304 -1.8487436 0.60868794 0.31232122 4.253362 -1.3647205 -3.3392415 -1.4846027 0.5763214 4.682366 0.60010743 -1.2493788 0.89438707 0.61353123 -3.1486266 1.3263171 -1.4956028 2.0263245 0.27118373 3.2393126 -1.0512074 -3.2215333 4.132821 2.8219647 1.9088831 2.1953835 0.4180094 -1.3931086 -2.001004 3.6694903 -5.6062593 -3.4493177 -5.009822 0.3524531 -3.559579 -2.9354684 -0.83912396 0.97220343 -0.24054632 -0.07134563 -2.3990314 3.3625965 0.77150583 -1.3576843 -2.526653 1.0389762 2.7778995 6.222741 3.0638254 -0.6837425 -0.69929856 3.4125206 -1.2260725 -4.4762473 -5.12486 -3.9900913 1.0505954 6.175431 -0.08067587 3.1130056 -1.281777 5.547427 2.4749126 3.395463 2.392935 5.9068804 -1.229362 3.2718067 -5.1145105 2.1434083 0.0837602 1.9763935 4.771115	Nonidet P-40 is a poly(ether) macromolecule that is polyethylene glycol in which one of the terminal hydroxy groups has been converted to the corresponding p-octylphenyl ether. A nonionic, non-denaturing detergent, it is used for solubilising membrane proteins during isolation of membrane-protein complexes. n ~ 8. It has a role as a detergent. It is an aromatic ether, a poly(ethylene glycol) derivative and a hydroxypolyether. It derives from a 4-octylphenol.
491709	0.63970006 4.9157248 0.45320585 -9.137266 0.7166728 -9.724554 -7.895944 7.095761 -3.5459042 2.5325732 11.344714 -15.365228 5.9294987 13.070026 9.021689 -3.057041 8.01535 2.1223514 -19.470299 6.0553684 -7.3533463 -12.973181 2.810884 -16.679396 1.404568 -0.07838449 1.3699175 14.186713 -8.722906 -7.3941836 -0.00067572296 -4.56651 4.3558197 9.949058 2.1789038 9.035809 0.123453766 10.201797 0.6187379 2.9368043 -6.85295 -0.6735344 0.9509269 -12.874586 -1.491318 -1.6771361 9.660658 -2.9731195 3.0617294 12.885846 11.595156 1.6368898 5.2086453 8.864533 0.36403608 -0.054894567 -7.461894 -7.2004156 -3.6133113 -3.1095903 -5.414569 -9.05119 -0.9410769 8.7290535 2.3760293 0.67233336 1.1815718 -1.0357257 0.7631477 7.3508005 5.7801833 -0.4953844 -7.1881633 1.4961938 -5.6091986 -5.2716317 -12.084469 14.480622 13.079002 12.057124 -0.2840636 -6.963857 -0.22523396 3.1939523 2.4179845 -2.7412474 -1.2967592 -0.7561208 18.187832 -5.424985 -1.0813812 -1.1245484 0.76867425 1.0956821 3.7193925 2.1283846 5.5319424 0.8333028 -5.093745 1.593253 3.4575942 -8.257561 -13.256841 -3.3163133 0.084112324 3.3142483 0.8871292 -8.805067 2.2746701 2.9806826 -4.947917 -3.314084 -8.263443 -1.2092503 7.4347587 -5.021126 5.5725965 2.6524768 4.7329097 13.398242 9.7050495 -0.9753151 -8.090334 -5.2706985 11.40875 -14.71633 11.732238 10.941877 -2.278196 5.748834 11.722368 -0.49141714 -16.982254 3.9139197 17.392426 8.975571 -2.8901927 -2.45815 15.374718 12.784695 -9.82607 -1.2987012 -6.853584 4.5906124 16.389532 -19.05622 -4.8221946 3.040196 -12.166834 6.002085 10.660914 -2.804354 -22.279003 3.6821814 -5.8411927 4.6040716 12.975583 6.0231843 7.0702024 -10.740537 -11.241311 0.59076107 -4.2335668 -9.137408 13.509809 -6.1821656 16.333876 10.890708 -7.7874417 -1.7052667 2.7122173 10.201959 9.000776 0.09670269 0.2253801 -1.4208666 12.952516 6.747658 -9.613472 -3.081661 9.389036 -2.815877 -14.494486 -3.3106644 9.146109 -2.050433 -10.596284 5.6918693 -0.16321032 6.712038 8.339535 6.589216 0.48927277 1.0234609 -8.984311 -3.0057077 4.91081 0.15263605 -0.036556892 -2.5963879 -2.6875048 -11.948699 3.787715 5.1279726 -5.7937064 -2.7157004 0.09679022 -1.4879752 7.598714 6.4360642 -4.9915404 8.061743 4.6657057 -3.9924448 6.7746067 0.72925925 -7.254451 3.4113524 5.999352 -5.69097 0.85946107 -3.3432152 -13.694767 3.4380105 -17.166927 0.1303866 5.931039 -3.1892946 0.5215134 -7.227252 7.734424 13.204718 0.008286849 -8.640822 -3.9649541 2.6029012 3.5239906 0.7579497 -0.48406842 -0.40279424 2.0584905 -5.813744 -2.6748898 0.015705686 3.728963 -3.6003468 7.17864 0.49449778 -4.153814 4.9807158 5.225253 8.792388 3.1812696 0.10333766 -6.121518 -3.922702 6.6680136 -9.362701 0.7010167 -11.618017 2.2016644 -10.537967 -8.82119 1.2034426 -8.192688 1.8162507 0.693364 -0.6230907 5.140092 4.45001 3.5113177 -6.1432757 3.3035274 17.752533 12.068691 -3.7682161 2.0484724 4.6006413 4.134488 -2.8609211 -13.221761 -9.806484 -8.180166 6.857506 12.104751 -5.0324726 9.298923 -3.2738976 10.551465 1.5717846 7.2447677 3.2522185 11.447038 -4.5772367 3.8522625 -10.244243 5.0831594 -3.292306 4.73615 9.657226	Cytonic acid B is a benzoate ester obtained by the formal condensation of the carboxy group of 4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid with the 4-hydroxy group of 2,4-dihydroxy-6-pentylbenzoic acid (olivetolic acid). It is isolated from the endophytic fungi Cytonaema and acts as an inhibitor of human cytomegalovirus (hCMV) protease. It has a role as a metabolite, an antiviral agent and a protease inhibitor. It is a benzoate ester, a member of resorcinols and a monohydroxybenzoic acid. It derives from an olivetolic acid.
23736	0.41478318 0.673877 0.42393687 -1.4240556 -1.0563234 -1.7164211 -0.42383546 1.5451883 -0.79547775 1.7404234 1.4735566 -2.8075347 0.3255691 0.1615986 -1.2275645 -2.5611734 -0.58282006 -0.12501892 -1.7430153 0.98158944 -2.5795598 -1.1922165 -3.200825 -2.2809486 -0.740769 1.7943897 0.33737752 2.1286674 -0.76344776 -3.2554247 -1.2206262 -2.8041213 -0.27288464 2.1045492 2.6063292 -0.20428199 -0.7114786 3.5073206 0.33206216 2.6230118 -1.3709496 -1.3529322 -0.20733343 0.068759024 -2.9789212 1.1681745 -0.052945383 0.3216687 -1.5073869 0.8957553 2.3665466 -0.5846275 1.0290314 1.8669851 1.741388 -0.8655739 1.4560697 -1.0219504 -1.0584637 -0.62217826 0.18967229 -1.5674609 1.063098 1.9843111 -0.58716 0.6921115 0.7100269 -0.11755852 0.76463854 -0.84927225 1.03938 1.3950827 -2.8190541 -0.6451785 -1.7313588 -0.71998173 -1.102347 -0.5094857 -0.62543064 0.9730723 -1.3733549 -1.9520007 -1.6055788 1.605064 -0.034119487 -0.88587254 0.55732924 2.4549954 0.6591815 0.2971673 -0.93494385 1.5323694 0.2450633 0.6400909 -1.8464257 0.711612 0.8274708 -0.79085594 0.06441957 -0.36586207 1.5309601 0.40254474 -1.585431 -0.6009489 -2.76648 -0.13178076 0.7613028 -1.087286 0.3194668 2.1318867 -1.0071942 -0.12594667 -2.5400925 -0.214027 0.59189624 0.5885552 1.3359786 -0.6138567 1.0607185 1.5611688 2.6553228 -0.3943387 -1.2773943 -0.12303688 -0.48253644 -2.293007 2.8600976 2.270962 0.8393567 1.0749556 2.4447129 -1.2484572 -1.2388387 0.36905754 0.5032028 -0.4687095 0.8503892 0.7737969 4.7544518 -0.13984437 -0.8066094 0.4840762 1.1082917 1.8158965 2.3099804 -2.8938556 -0.20077683 2.5150414 -1.0511378 0.9610255 -0.6114018 0.14927746 -3.349178 -0.88150847 0.52037144 0.28824085 2.0658052 2.1721685 2.9459627 0.35338947 -3.3731956 0.8464074 -1.0727674 -2.6449454 0.76403797 -2.6589909 1.884812 2.0056472 -1.6682361 1.9523568 0.41527742 1.0674835 -0.0010852814 0.7249073 0.10095533 -0.8307984 2.8461766 1.3996754 -0.5903815 -3.422544 1.8144792 0.25340572 -0.6787398 -0.07904495 1.8151724 -0.18341038 -2.020207 0.6342774 1.0938321 1.7473478 3.4423878 3.9587908 -0.59726787 -0.5238831 -2.116402 0.64639544 0.5914651 1.3978902 0.94400686 -0.76654035 -2.619001 0.26909405 1.8205706 2.7039475 0.014457218 -1.116316 0.8771145 0.43988 1.2929596 1.4248664 -0.74445194 -0.13802381 -0.03410671 -0.769319 1.2183329 -0.49655682 -2.0464957 -0.87547374 1.8038869 0.064892784 -0.43162215 0.7628501 -1.7145088 1.364546 -3.9250135 -0.18297306 -0.7724029 -0.23334523 -2.4537613 0.7708959 -0.2875063 0.9044086 -2.3820167 -1.775265 2.103135 0.8758238 2.7412934 -1.2068216 -0.23589751 0.015675873 1.448796 0.31443506 0.15080516 -1.0383195 0.6185683 -1.3185812 0.18449663 0.52124953 -1.464617 0.17712086 2.4363804 0.8023617 -0.29402325 1.6376938 0.59851086 0.31242672 1.7501549 -2.1271875 -0.7120468 -1.2996173 1.4387022 -1.9108876 0.22085464 -0.9776741 1.2761778 1.1879275 0.9971899 -0.3307845 2.308074 -1.4980053 -1.6281877 1.0219245 3.4506752 1.4376533 1.8028424 0.4064288 1.0829742 -0.71195346 -1.3599863 -0.9822598 -0.93311393 -0.46075976 -1.5596808 -1.6901388 2.5446439 0.03270999 0.13467866 -0.69797313 0.7926146 -0.20729166 4.472506 0.8574542 1.1994932 -1.9689889 -0.3952574 -2.3721516 -1.3826896 0.79890835 2.5633013 0.8127265	S,S-dimethyl-beta-propiothetin is a sulfonium betaine obtained by deprotonation of the carboxy group of 3-dimethylsulfoniopropionic acid. It has a role as an osmolyte and a marine metabolite.
101621543	1.6547664 3.1886635 -0.9947993 -5.4416957 -1.4686921 -3.592555 -5.1747565 2.3309135 -1.9109282 6.265206 3.9133034 -6.3173656 1.6354617 11.055148 4.328164 -0.42879295 6.8691397 -0.48680425 -8.053037 4.581633 -5.1764307 -7.114183 -3.9598494 -8.6171 -1.8657396 2.3298662 1.6070539 11.575014 -1.8353751 -2.219271 0.32059777 -1.2347872 0.7011927 3.9278388 5.4298954 1.841294 -0.660397 6.4831505 -1.5871234 0.09750525 -3.151699 -1.7086372 4.8103576 -3.4973788 0.31748986 -2.7219234 4.346237 -3.0213037 1.1620064 8.411566 6.266173 -1.7080783 4.292305 2.747702 2.1039028 1.6519051 -3.2731194 0.084060475 -1.0064337 -0.9552338 -1.5465852 -5.3431253 -2.2589946 6.889998 1.454896 -0.26914826 -0.12646924 1.6532888 1.1690092 0.48833975 2.561451 1.143495 -3.2527175 -0.28193808 -1.0390362 -5.254619 -5.4046574 9.381149 6.877422 4.324804 -3.2738354 -2.3929725 0.9503108 2.8931737 2.9395268 -2.5104325 2.4520814 -2.6295273 12.549087 -4.55643 0.11524266 0.34674007 0.8680676 0.7728776 -0.40486908 0.92032325 0.8827909 0.91180354 -2.963814 1.2167053 4.727857 -6.5709763 -8.745225 -1.2010194 2.305252 1.9833995 -2.2133272 -2.770617 1.5618862 2.2939572 -4.4155483 0.817073 -2.8113446 -0.13117036 5.246322 -6.385502 1.1046164 -0.282628 4.6758037 8.07 5.518323 2.3319676 -4.7864375 -2.6767821 6.0792623 -10.556504 6.5541816 5.304339 -3.4003348 4.2838244 5.766895 0.26681417 -10.342558 1.6854148 10.551959 4.5872226 1.1181014 0.8002702 10.503994 6.4722805 -7.3501606 -0.5920621 -1.7435133 5.058247 7.6377163 -10.811183 -2.7045488 3.8898196 -8.999247 3.4013393 2.8256178 -2.637707 -10.939093 3.6364393 -1.1421235 1.1503415 6.6278224 6.1676707 4.3869405 -4.79436 -6.500855 1.9861498 -3.1513405 -5.9861126 2.362928 -1.6101389 7.1280155 4.5121884 -2.9331517 -0.12632218 -0.51812714 3.8841102 4.191028 0.47126812 -0.7829289 -2.7296646 5.454459 5.3447623 -4.50776 -0.08825573 4.212183 1.2508496 -6.8698287 -2.3972087 5.7168446 -2.3277907 -5.7417355 2.1817367 1.5013052 4.454934 5.613373 5.0762997 0.6276935 -0.3718536 -3.9531958 0.6503905 2.8903556 0.011984045 2.2597768 1.4629804 -0.0018817335 -5.724851 3.9330273 4.3211255 -1.5474194 -2.5859067 0.36163238 -1.7711002 2.865686 3.9463763 -1.1842421 4.346846 0.034661718 -3.9633377 1.3195075 0.62637925 -3.4305463 0.16567834 2.7080004 -3.9789495 1.1916465 -1.891173 -5.043315 3.0298085 -8.931633 -2.0784664 0.76292056 -0.18225518 -1.8593744 -1.1843727 2.2597418 4.280426 3.0931933 -4.656064 -0.06251983 1.726002 2.3452146 0.9308543 -0.5390414 -3.0547924 -0.78946114 -4.0717 -2.368829 -0.95782214 0.6563046 -0.58517706 1.7449689 0.18442178 -2.4112058 0.26150712 2.1494732 5.2022934 1.202764 2.7224298 -0.047727227 -0.19224897 5.0929384 -7.9537997 -0.1928865 -3.1317244 -2.7081199 -3.4591103 -5.1414657 -1.5943744 -6.828797 -0.11610499 1.7147176 -1.2599511 3.128815 2.506263 -2.5444005 -1.8607452 -0.988782 7.3923454 5.6572294 -2.5372221 0.7243496 1.8421086 2.4419303 -3.2412982 -10.13206 -4.058174 -4.05632 1.897843 5.5900807 -6.5841436 -1.1108731 -0.95478344 6.752801 3.9861655 1.220936 -0.050281048 8.044162 0.45861748 0.12491923 -8.614705 4.7525554 -2.643806 1.4452071 5.6436787	5''-hydroxycannabidiol is a hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 5 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a primary alcohol.
136187651	-2.6514313 11.332406 1.473176 0.5918856 2.2348628 -22.581484 -3.7810402 4.485362 13.551961 6.9611645 0.4929052 -11.257377 -8.819801 15.548314 7.33103 -3.5813015 7.2963147 -6.954828 -31.229937 13.608148 -9.862575 -17.365189 -13.982065 -7.8609743 -9.288278 2.6743457 1.0659826 8.320052 1.0289011 -8.530201 2.541626 -1.8395873 6.6048365 11.317018 19.686733 2.3058217 -2.387446 11.227362 2.4034214 -1.5488316 -9.875225 3.0198214 -0.5765413 -1.5819333 -5.079798 -0.48345828 2.273957 5.6696076 0.21749488 19.755756 10.650802 -4.265995 11.341739 2.948266 12.956215 -2.246665 -3.9045653 2.8024275 -6.6588073 -4.7430153 4.1436324 -7.1343217 3.0683217 5.359832 -7.8305297 -0.68739545 1.7728174 9.462497 -2.8684206 -5.7654715 1.5697585 6.403081 -11.792611 1.979219 -0.7581357 -5.2231607 -14.400227 14.663343 3.3295 6.1430674 -7.44648 -10.399981 -1.6671759 5.6311083 2.9916372 -2.8505273 12.204527 3.2839954 9.613688 -7.2493596 -1.221161 -1.6766499 0.97553164 1.9460142 -1.8186029 -3.720058 6.702829 2.5740507 -3.0672517 -3.8053777 5.432417 -1.3655779 -18.454369 0.12699011 14.219475 1.9953796 4.615135 1.5445473 1.5085791 4.921586 -8.946735 3.0642896 2.7098978 -4.2138896 19.535572 -11.5291 -0.74443257 4.4948187 13.466642 12.35756 12.738251 0.43382296 -18.259192 -4.447711 10.123523 -19.018082 21.372889 8.663212 -11.908849 12.614624 5.906402 6.246573 -15.878502 16.832283 28.391094 4.9493537 6.5075336 -2.9831016 17.122135 18.894615 -5.784027 -3.4681635 5.163018 8.351536 25.273592 -6.1933036 -8.813868 18.073784 -17.944542 3.1661775 14.409395 2.095059 -20.366724 2.8255389 -3.551711 5.2719145 23.312288 10.036921 17.8796 -9.216465 -16.56277 -0.9871201 -14.236128 -4.4042063 8.529097 -8.364834 31.874134 8.685587 -10.69139 -2.193181 5.6209955 6.7429504 12.85064 -6.2305784 1.1644349 0.04990767 11.464449 9.601178 -0.17199457 2.3765664 -6.1758256 0.63009095 -7.68323 -2.741285 7.810742 -7.9503207 0.6550006 -6.8677106 3.1466682 -2.7097003 12.686451 3.949123 -0.71831554 5.4222727 -4.768544 8.523181 0.6043863 -1.778046 0.44877946 1.5618204 4.0706534 -8.329169 7.2745094 13.535832 5.7207613 2.0138674 0.3712145 -4.978778 4.8157115 9.441084 2.5194273 4.946155 -5.1370764 1.035667 -2.2133229 9.535795 -1.4343686 4.609275 1.983043 -11.2986765 -2.730108 -12.448746 -3.5816743 7.6700954 -7.97723 -12.724589 -7.5228887 -3.7058375 6.241432 -1.2116753 -0.09095918 5.760211 2.333315 1.7635757 -4.6322446 1.0723625 13.882954 0.2590914 -8.471309 -5.231265 -2.5090108 -8.996091 -6.035444 -1.2129048 8.332369 0.60395306 3.2267787 -6.688163 -3.8358908 -2.2230513 6.9330807 5.862984 -3.2714336 6.718318 6.0757933 9.174806 2.748219 -20.403929 -6.243015 0.633336 -8.7362585 -7.4749956 -1.3795943 3.049558 -2.9236414 -4.6801567 7.2986903 3.6633523 7.358843 1.5288539 2.3860023 3.9181542 0.7297169 1.9635032 18.898666 10.577938 3.820556 -6.533083 5.483289 3.9932745 -0.30349812 -6.3225026 -0.16578436 1.0897754 11.042966 -11.967905 -6.2502294 -4.0252132 11.582326 1.6065823 2.3543441 -5.9355893 21.596233 -3.1437168 3.0408545 -15.995924 0.072095826 -3.130672 5.243947 5.136339	O-5''-beta-D-galactosylqueuosine is a 7-deazaguanine ribonucleoside that is queuosine having a beta-D-galactosyl residue attached at position 5''. It is a 7-deazaguanine ribonucleoside, a beta-D-galactoside and a monosaccharide derivative. It derives from a queuosine.
91825602	-4.304465 22.66368 13.172471 0.5008402 3.1558 -56.8715 5.415234 -1.5252041 35.58129 10.183948 -3.7381523 -15.342139 -28.012789 23.250175 14.941588 -7.5828304 14.706201 -22.053102 -69.27047 32.06533 -15.357438 -39.75479 -30.118328 -13.9067955 -28.20104 8.037599 4.8538604 15.792839 5.1182823 -15.0223675 5.23318 -2.990189 9.417394 24.131844 49.785484 -1.8744756 -13.354466 27.774359 5.8578205 -0.8992902 -33.80063 8.975549 -6.1313844 4.109885 -7.7437444 1.7146839 -2.4757273 18.415365 -2.4392653 58.25545 18.777224 -8.1967325 26.655714 1.084613 41.84662 1.8502629 -11.457933 24.869442 -10.449225 -4.8061113 10.510699 -21.424477 0.15805203 15.892049 -14.8470335 -2.827366 9.339243 12.247798 -3.9424143 -23.612963 2.057611 13.333296 -22.62801 14.377567 3.0933387 -17.278542 -44.233665 33.816757 -5.6475086 6.0257897 -21.45156 -20.186064 -12.947771 6.40903 12.965239 -3.441265 26.928434 7.7532277 19.816399 -11.484128 -1.9761039 -3.426335 -1.2827692 5.345567 -2.494482 -15.776429 23.627579 9.624154 0.58828455 -10.011816 25.114677 -1.3389202 -37.73445 -0.5839387 27.157717 13.558857 0.98014605 6.2257485 5.802083 10.053894 -18.410065 18.280157 14.797848 -7.5219474 41.267452 -26.178253 -13.756965 11.7729435 30.076506 21.123812 28.141949 8.6926985 -34.907158 -10.254323 14.68928 -55.605408 41.677162 21.01389 -35.36042 21.524242 -1.6341019 9.403584 -29.363182 41.475 61.047123 14.441029 17.547152 -8.768057 37.746414 37.201355 -23.97142 1.680721 12.285726 9.599541 61.944256 -17.111666 -23.110449 43.245026 -34.86602 7.8555164 28.502632 11.274193 -25.567951 8.84586 -2.4413686 20.290762 50.36202 27.36197 52.70551 -11.956924 -48.52699 4.0617146 -21.82029 -1.2110995 16.529728 -6.5400333 80.29075 19.049274 -25.801302 -0.69970524 22.253838 30.162067 22.316692 -9.360109 -8.134161 4.9065037 32.71187 30.58048 -6.9654922 -1.7740421 -31.409737 6.9243827 -27.94257 -1.0144819 4.04902 -11.430595 12.2252865 -25.252092 7.755961 -4.9859524 17.634624 15.077033 5.448815 19.595636 2.3279932 22.521107 3.2705288 2.7052414 5.0225573 5.6896954 4.1151032 -3.022198 15.595227 35.95423 16.517164 -3.3341906 -9.978729 1.106636 -1.8177556 23.79324 6.7898946 -6.675992 -23.88677 -11.846845 -16.0378 22.639229 -5.371089 2.0101473 14.110022 -20.37005 -7.571118 -7.115881 1.1509124 26.03969 -9.835581 -29.052462 -27.856417 5.516537 15.97172 10.018443 2.4884193 6.844297 10.690725 6.5788455 -8.292975 2.5825744 34.15425 -1.2696176 -37.588337 -16.987001 -11.910767 -7.844776 -3.1536543 -3.6959136 25.251963 7.9652114 3.1436503 -21.00516 -5.6175947 -5.930517 8.0903635 9.180414 -18.909569 15.733315 21.567831 26.102024 -1.4596525 -42.596172 -20.739557 10.937519 -22.384703 -16.568926 8.745077 -1.3602839 6.005106 -13.051253 21.312807 12.148289 24.290497 -3.3285096 2.2728343 3.7163725 1.4534476 0.41144133 43.569656 42.359016 -2.1425385 -19.767616 19.974997 17.120033 5.5948677 -11.56256 3.4660199 -1.2543174 27.431301 -24.404663 -17.32529 -14.071357 33.589752 10.488189 8.867938 -14.50774 48.775562 -2.3563352 13.80428 -37.56404 -5.7316613 -11.638161 22.115606 10.656801	Alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp is a heptasaccharide consisting of two alpha-maltotriose units linked (1->6), with a further alpha-D-glucose unit linked to O-6 of the glucose residue at the non-reducing end. It derives from an alpha-maltotriose.
21607153	9.280139 6.2480354 0.46010205 -6.637693 -11.666097 -10.237574 -7.190371 -0.9646688 -0.9536049 12.536166 17.316639 -7.138427 3.8935409 12.590932 4.9346404 -4.9437017 18.314684 -2.088764 -16.399239 6.3821774 -3.402298 -14.5944395 -6.920649 -6.078884 -13.816126 -0.29415792 6.184613 24.887209 -4.2514358 -9.448829 0.31891635 0.14066675 -1.7651151 10.191215 17.464102 4.927559 2.0272105 3.976327 -1.3841497 2.67628 -0.98290634 5.765013 10.756864 -7.5755215 -2.5049481 -0.47766295 2.7044754 -2.5907292 -2.3825107 4.0058064 11.994615 -4.0805764 5.609379 4.5404 3.4425812 9.885417 -2.8139696 5.3216662 -1.411992 -4.5041437 9.151871 -7.81111 -2.8398314 16.221407 -6.1883774 -0.8937199 7.0542707 4.22015 7.191551 -6.951621 -0.03565146 5.606846 -15.224921 -0.9431331 0.9537226 -3.935157 -11.479057 12.959205 6.6512957 8.325542 -7.423042 -2.308969 -1.2538633 12.687896 4.3842616 -7.1620173 -1.946296 -6.112281 14.285035 -4.4382305 2.445221 -1.6543272 0.09585722 6.259212 -2.822399 6.7620683 2.657782 4.2302537 -4.979663 -2.6526992 5.4605646 -11.572817 -6.9640326 -1.5839202 2.1539583 6.942194 -9.117654 -9.989784 0.020071808 11.839734 -9.301569 1.2117639 -8.105752 -6.6282926 7.2062855 -5.5544662 -2.9356117 3.8571155 7.658208 12.129938 6.6603093 1.3524413 3.7069275 -2.8246744 10.243237 -19.041767 14.949295 9.086562 -4.7556767 12.058437 3.7337651 -0.910766 -15.270817 5.767901 10.965511 2.3328881 2.2987251 4.160594 17.797234 12.237944 -7.2225327 -1.5091854 -0.09299791 8.64829 7.9715242 -20.582094 -9.438906 8.007508 -5.354685 -2.1408641 -7.9289145 -2.441791 -13.53981 6.5370646 7.8475537 -2.9136956 1.2035573 8.2522335 13.369251 -7.8865595 -11.145517 8.1337805 -3.216212 -8.432029 -7.6941314 0.49843228 12.666288 11.698821 -11.553152 -3.3177006 2.5883763 16.680983 -0.68254256 5.4257197 -4.969221 -4.4382396 6.572005 12.90729 -3.9457579 -0.80037075 1.7739222 0.9057786 -13.785586 0.5128123 3.2348614 -1.4740757 -11.537569 2.8781743 0.78421474 2.9824045 8.987424 9.256847 8.059942 -7.7402706 8.426465 5.5659266 13.817115 -4.5937924 4.40679 5.1913753 2.0629544 2.306461 4.9132814 9.207775 -0.097475454 2.9407485 6.692292 -2.7365015 8.064731 2.5303946 0.86444116 0.5236486 -2.1568544 -7.749823 6.2045703 2.1947925 -0.5701106 -5.528876 4.2837896 5.609193 6.319514 0.2547553 -8.490403 2.0044649 -6.0827127 -3.723454 -3.2663987 5.6026306 0.6791955 8.8990135 2.2534332 6.146776 2.3602831 -5.5715117 2.5627613 0.07267734 2.8490088 -4.988327 -7.24793 -14.315209 -4.4075537 2.981629 -3.5509238 -2.6855714 -3.6561513 1.9178538 -3.0374877 5.44129 -7.0342126 -1.6197679 3.6771092 5.784803 -1.7199459 1.7825973 -0.93594027 3.8498719 6.412867 -4.2658696 1.7448561 -0.7899733 -5.6170263 -1.1749525 -7.983834 -2.8356209 -6.3034115 0.56503916 6.5020523 1.7555606 8.576136 -4.2937016 -1.0405462 -5.312 -0.24374284 13.609232 4.309192 0.9508868 -2.289401 4.80311 -0.565413 -5.0404162 -18.508598 3.241926 -6.2563477 2.0779583 2.305166 -3.9247673 -8.586697 -1.156915 12.84235 8.257385 10.8992195 0.8860385 14.5484495 -0.39091253 -6.709932 -16.082258 -0.48376325 0.67407453 5.1750736 7.7619305	Globostellatate C(1-) is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid C. It is a conjugate base of a globostellatic acid C.
40473143	4.235662 8.418752 0.74767464 -4.7567725 -1.6067072 -7.8456416 -4.69993 2.8990715 -3.8921793 6.4229856 5.7572174 -5.2711263 -0.5854208 3.9227936 0.8066846 -0.7160542 4.8994823 1.7461054 -12.467583 4.70928 -5.3960285 -7.7663918 -3.3332772 -9.0019655 -5.9127254 7.1839952 4.1276083 11.306785 -1.9589951 -5.544223 -0.55807996 -5.4781556 -1.3037666 7.2066336 12.84878 4.283232 -1.4244791 8.434177 -3.4504812 3.7091265 -3.2407713 -5.1843715 2.2800772 0.56560016 -7.8022747 1.105498 -0.40943196 2.6254535 -1.4634297 6.537335 7.09494 1.0031083 7.50128 3.7127314 4.474837 -3.2369926 0.50637966 1.9943855 -0.47430983 -3.5624387 1.8715651 -8.201697 0.476639 10.576824 1.3660742 -2.361806 1.9296536 0.4511538 2.878799 -8.401529 2.243713 2.317714 -6.82957 1.6852503 -0.4025805 0.3825215 -5.68121 7.7304397 2.3221085 1.1811583 -5.5600243 -3.1997178 2.0623596 6.5961404 2.1784625 -3.241554 1.3357257 0.31323037 8.512101 -5.541612 2.1817472 2.9297855 4.965855 -1.5668612 -2.0911438 1.5713571 -0.072007954 0.025990166 0.83473885 -0.3854292 5.1852922 0.07607819 -6.456157 -3.0552278 -1.0254917 5.110225 -3.1822364 1.0068744 2.163737 7.348567 -6.8415017 -0.06551141 -5.855836 -2.5955725 3.5356386 -2.8069088 -3.787224 5.5475216 6.6896663 7.0306087 10.257559 1.4225411 -2.9051063 -0.27792335 5.973669 -14.845615 8.391063 10.030134 -6.6600637 6.732798 7.8484306 -2.798881 -6.8933554 3.292051 9.448829 -1.9060148 4.1505685 0.9312874 11.650455 4.1633735 -2.5188818 0.6317019 1.7299685 6.4218245 9.223761 -10.064855 -4.101942 9.168773 -7.418877 1.3085878 1.2484354 0.13660508 -10.336932 1.6240995 -1.9873968 1.0953143 6.138424 8.374576 12.476929 -4.0834227 -13.03351 3.6977415 -2.7842708 -5.380154 3.537059 -1.3622535 7.8249874 7.9855747 -6.1407366 3.9886022 0.69226533 8.488588 0.39498392 1.4004594 -1.2889558 0.55708444 10.468386 6.386238 -5.068897 -4.7604403 0.90649855 1.8812968 -8.143486 1.5406286 5.901626 1.2877613 -2.077541 -3.8360927 4.2985997 6.363169 4.628334 10.564637 0.19083191 -2.0241776 0.3670334 6.40765 4.7277784 4.3202705 4.3616223 2.1174452 0.33050546 0.51321775 3.6185882 3.252532 3.8762097 -3.2626905 0.4579373 -3.744461 2.2471054 0.50427234 0.32754263 1.2157845 2.3221474 -7.629257 2.012984 -0.06642256 -1.727372 -5.4074183 3.5355608 -4.4626675 -1.0337809 3.0706718 -3.461414 5.827257 -12.209173 -0.66607463 -7.3382444 1.3781315 -3.6689613 3.7491188 3.8110452 0.16494167 -0.58342695 -2.2087858 1.7636263 -1.0357238 9.765543 -1.8936367 -5.8336606 -5.3702416 -2.2306075 -2.0880034 0.53565526 -2.3295128 4.516894 2.5827703 -2.1561468 -0.53893113 -3.9306207 4.0765634 8.111404 1.4727417 -2.8600998 4.2711616 4.057082 -1.9937112 8.482517 -5.250427 -7.8217673 -2.3040905 1.619381 -4.4701943 -2.4540346 -3.0737019 2.2352078 2.0385528 5.8426924 -4.0880876 8.084995 -2.297297 -3.9449008 -0.33481234 1.1178505 0.9567528 3.6130867 9.516263 -0.16797952 -2.80156 3.9697185 -3.9120333 -5.113701 1.5205005 -1.3258566 -0.111502886 6.533261 0.30302504 -2.344283 -3.3275461 7.3363714 4.4939713 4.4463024 -0.8510335 9.319858 -2.0137053 0.8260813 -7.723424 2.847569 -0.26875353 4.155276 3.3654325	Prostaglandin F2beta(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2beta, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin F2beta.
10403199	-1.8744942 5.902412 -2.7414238 -2.8040552 0.513443 -3.7005806 -6.703155 2.6872516 -5.379282 3.1801183 5.89008 -4.142847 1.7566555 6.1951127 3.9574528 -3.1780832 3.4744167 0.41161996 -8.379591 4.103803 -4.147296 -1.4291399 -1.7151687 -4.219442 -0.6173593 -0.7484848 -1.9159383 6.4772706 -1.6968148 -8.178144 -2.8903563 -1.4876492 1.2954766 4.0570216 0.7898922 3.7828245 2.334023 2.2854366 0.33363646 -0.7320454 -2.7821991 2.8124988 4.9194584 -3.2210622 -4.85575 -3.0686467 7.5319667 -3.6271958 -1.6878624 0.61481714 7.260328 -1.0326707 2.951368 2.621368 -3.1291928 -0.050974376 -1.6966468 -4.095492 -5.573676 -0.017733682 1.0683612 0.009045199 0.1600539 4.87167 -2.6477854 2.4046295 -1.6502252 1.3004948 -3.6298525 2.9259353 -2.8536053 3.1116128 -3.6770139 0.37036306 -0.92258143 -0.29045615 -2.0247035 4.9513636 3.6271756 6.616948 2.165999 -1.5567937 2.2276025 3.205439 -3.6521187 -1.9963129 2.524088 -4.1128144 6.8911805 -2.1239789 -1.455178 -6.519477 -0.33941892 1.5134883 0.8115994 2.7157335 -1.2210187 0.19939947 -6.59592 -0.05756837 -3.779078 -3.3205795 -2.6201065 -0.95907617 3.4964366 1.2142984 1.7245796 -5.1602864 -0.17060274 4.043373 -2.1735642 -4.510933 -5.4073305 -3.9253209 4.4602427 -3.424141 3.7286143 0.69875485 1.1091099 5.7262535 -0.5347063 -1.2177433 -4.6160192 -0.58202535 8.732422 -6.5702953 5.09804 4.004798 2.1462805 1.8994967 5.5487037 -0.5187819 -7.1938214 2.485232 5.3377786 3.0240343 -3.0102947 -4.757771 0.22778937 5.3744345 -1.5348095 0.990516 -0.15767011 3.592041 9.701645 -4.7477603 -3.2851725 2.448148 -5.768675 1.0545008 8.425782 -6.27163 -11.642815 2.7421193 -1.8396143 -2.2835753 0.6103817 -0.34403607 0.99968517 -9.0637455 -0.35179952 -1.074934 -6.2791142 -1.8638624 2.4371338 -2.7788196 11.539028 4.7365594 -3.6001036 -4.0190516 -1.2062399 -2.7780974 5.783886 -0.0032954514 4.125721 -5.78905 3.9569376 -0.33309236 -6.574274 0.06564376 7.5580816 -0.4700917 -4.033388 -0.916354 4.4083953 1.8823649 -9.301432 4.8480105 -2.6249475 0.20172305 9.077042 -2.170519 -1.4705691 -5.597263 -3.1743503 -2.857634 3.3619637 -0.4174806 0.6876761 -0.5941537 2.1490054 -9.548463 1.7875558 3.7595277 -0.32169604 1.8776866 2.6360781 -3.7354777 6.451409 3.0462313 -0.48628747 8.793999 2.5277145 2.697362 6.674386 2.1248996 -3.8405628 4.5529566 -1.122354 -1.0596995 4.1227164 -11.150618 -5.323157 -4.1080894 -8.619083 0.54390216 7.3488417 -3.8336632 1.4852839 -2.4079704 2.1070468 9.3898945 2.7129908 -2.6693854 -2.0913858 0.18942152 -3.1881359 0.78051764 2.3685207 -2.3815563 0.66343355 -5.131579 -4.290667 0.33819637 -3.3793097 -3.6553018 4.6838255 -0.46025625 -6.0096307 1.4088415 2.3427765 6.3609457 5.4346023 -2.2340133 -4.4486656 1.4199445 4.618596 -3.798267 0.36612824 -6.5432982 -1.9420241 -1.4531943 -8.569467 2.9288948 -5.6409345 -2.2584755 -1.5741315 1.3087683 2.2241383 4.2807565 2.751912 -2.6547017 2.646611 9.548626 10.117603 -6.3298435 3.437044 6.480619 -1.1667054 -3.5335562 -7.8657975 -8.2863865 -5.4922633 7.996149 3.6619148 -1.0942559 3.1628017 -0.0726479 4.6522865 -0.23392108 3.9054174 1.3021324 7.1351676 -2.172961 1.6325817 -4.6111794 1.8191651 1.8893881 0.2990143 3.4889984	Fenamidone is a member of the class of imidazolones that is 3,5-dihydroimidazol-4-one substituted at position 2 by a methylthiogroup, at position 3 by an anilino group and at position 5 by phenyl and methyl groups (the S-enantiomer). A fungicide effective against Oomycete diseases such as downy mildew and certain leaf spot diseases. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, an antifungal agrochemical and a quinone outside inhibitor. It is an imidazolone, a carbohydrazide, an organic sulfide and an imidazole fungicide.
9570127	1.6613431 3.2401977 0.31520337 -6.0401487 1.4908806 -4.3062396 -1.4907515 5.371118 -4.7683725 2.6896694 3.4192867 -8.656832 0.11860943 -2.6215787 -1.8036375 -3.8773577 -1.416747 3.3354006 -7.284671 0.13981836 -5.2100215 -3.9909465 -0.051337644 -11.308958 -1.875465 6.1473436 1.051183 6.3963284 -5.1704493 -5.096038 0.29426152 -3.923328 -0.5024911 6.053008 4.9474254 5.6272635 -4.0110087 11.33388 -2.2609968 6.9149485 -2.7692277 -6.4661713 -0.399395 -1.6732595 -9.113761 0.26512054 -2.501397 3.030776 -0.42622465 6.2717557 5.051812 3.280028 4.3619556 5.23184 3.7531178 -5.3499084 2.217148 -0.99236155 0.8999788 -2.8720608 -1.2910185 -10.108525 2.553619 10.741189 4.6404657 0.52812654 -0.12941375 -1.6086938 2.3539085 -1.1471268 0.46714222 -0.64704204 -4.1116405 5.03926 -2.1511452 0.07310279 -0.6068891 4.7185707 1.3286216 1.4397337 -6.070434 -2.1913636 0.84344286 5.738921 2.1251917 -1.6416231 3.0783713 3.2071128 9.987267 -4.104019 1.7096729 5.4570756 4.063596 -0.78761053 1.2152926 -0.20042908 0.3250593 -0.7941608 3.5761487 5.670423 4.308643 3.8537223 -4.9226437 -1.8779709 -6.5108585 4.6809444 -0.22184154 2.440147 2.1488302 7.658976 -4.08672 4.0521073 -7.0006948 -1.578383 0.74632454 -1.5163435 -0.6061917 4.0727773 4.6921835 7.9879794 8.656849 3.9203043 -6.3349385 -0.80326366 1.9345036 -10.0970545 5.596163 8.898166 -0.38175857 3.8905022 9.812658 -5.104484 -3.952426 3.1987052 5.5630107 -2.6416876 3.0511017 2.8530676 12.493605 -1.3266245 -6.2167106 0.7563691 0.25712708 5.101426 9.161762 -12.794933 -4.37244 8.014397 -6.3165307 2.2083228 2.3186681 -0.7849101 -6.764199 3.0876434 -3.8753684 2.6595984 6.0761347 8.862122 11.7595825 -0.18420154 -8.760035 1.846797 -4.449099 -6.3695326 5.8423676 0.16960174 6.228506 6.973042 -4.12024 5.7756352 3.037004 7.625482 -0.7131939 0.77794844 -2.3302035 -0.68355155 11.731069 5.2321124 -10.420174 -11.802839 1.8567593 0.36115253 -5.0128956 1.9005201 6.8609233 4.397021 -2.660418 0.7717243 4.8171253 7.9866905 2.7118373 10.717886 -2.94707 -0.71352136 -0.9690371 1.5353982 1.440217 5.8314834 4.193067 0.7834363 -5.8767595 -0.55615747 2.7397451 3.7767367 1.23391 -6.8809295 0.89028126 0.16804782 0.909188 1.4912833 -2.4604836 0.04344082 3.8105633 -7.7427974 0.9740366 -1.2659377 -6.8240685 -2.1182885 7.461616 -3.7332554 -3.106523 5.120135 -4.233296 4.7199364 -15.672685 1.5107813 -4.333478 1.9438953 -5.89361 6.3198733 -0.02812595 1.586148 -4.941007 -4.4138045 1.3981452 0.21057284 9.452678 0.47610244 -3.9719796 0.4992628 -0.89715326 -2.3892577 2.4212475 -1.6922709 3.9798906 1.7797575 1.6864088 -2.370987 -4.261841 5.1466794 5.9592404 -0.47324014 -1.6477802 2.7785146 0.3590079 -2.6105137 6.134438 -5.7517996 -5.6520104 -3.2811577 1.5212517 -5.344182 -0.55100423 -3.3211503 4.2928076 0.813833 1.355259 -6.119435 6.5931606 -3.1682062 -3.8330262 -3.2045379 1.3505087 2.419735 1.7074482 8.414652 -3.7655468 -3.4091525 4.898565 -3.6901855 -5.5109973 -0.51239896 -1.0875705 -2.1272178 7.3991423 2.3324194 0.797213 -0.41459 5.7270546 3.895856 7.279338 1.6408788 5.790386 -1.197988 1.6065234 -8.227182 4.5312815 -0.38072553 4.4160485 5.228736	9-hydroxyoctadecanoic acid is a hydroxyoctadecanoic acid that is octadecanoic acid (stearic acid) which has been substituted by a hydroxy group at position 9. It is a conjugate acid of a 9-hydroxyoctadecanoate.
57349632	7.359606 22.470198 4.814418 -10.412976 8.450074 -27.985579 -3.817725 18.732622 2.3661544 14.458751 17.267359 -19.991655 -0.42420095 6.360308 4.0936694 -9.866586 5.6013627 2.3971474 -38.380596 14.095127 -23.52941 -20.162256 -18.381739 -24.62275 -17.707544 12.088435 4.7908936 21.838614 -10.76248 -16.560843 1.0707594 -2.600278 2.973478 19.189892 22.794504 11.406874 -0.10948081 26.878077 -1.7987862 8.198868 -13.775358 -5.356734 -5.5314684 -8.601425 -24.744772 -0.14083618 4.8587203 2.7837453 -2.4319346 14.502876 23.854336 2.1716166 14.754209 14.434068 21.001205 -9.668579 4.32364 -1.4330634 -7.0830746 -14.601433 2.3276603 -19.199335 12.905718 24.6379 -0.53586596 -0.4691488 4.8560367 0.86534786 6.246937 2.9162338 -0.13971703 5.5851545 -23.175947 13.567368 -1.8336765 3.2038074 -17.53764 12.4019375 6.232767 7.033082 -13.096677 -10.187109 -0.16144381 13.431668 3.2584414 -3.639751 15.334639 8.529397 24.09642 -13.704062 -2.041714 2.0783033 10.162377 2.8181183 -4.8719125 -0.585647 14.671459 -2.8371642 8.929735 8.699743 13.611283 12.783112 -14.875834 -2.6930838 -5.7017984 0.777967 1.7075427 2.7430508 9.026194 27.478956 -20.840803 -0.4463721 -16.113287 -3.1655688 14.816675 -4.55983 -3.8208067 4.7815685 17.40643 19.581387 24.023172 2.6143703 -30.915062 -1.0648826 13.013347 -29.365232 32.074142 21.68302 -2.9469855 23.126905 20.503916 -3.099686 -20.261602 21.860308 30.879574 -1.6097612 10.68319 2.1980445 35.263718 14.610118 -6.634007 -4.4982457 4.83034 19.774626 34.260136 -31.882195 -10.292048 32.22081 -28.000015 5.314721 18.224443 0.096628234 -27.40341 6.3441463 -11.009911 8.376503 24.09658 27.160639 32.175594 -11.547084 -19.313211 2.3569624 -26.225872 -14.37141 12.825549 -9.443219 34.297592 17.002926 -17.98361 2.2422054 8.648254 17.878328 11.049556 -6.1215277 -0.6262576 -7.1149735 33.414875 13.440352 -11.3125925 -13.830602 2.1517498 -1.8770328 -10.019707 -0.21503249 20.420956 5.1273766 -2.803135 -4.214884 7.145392 4.7231703 16.826675 19.625992 0.9753661 -5.875427 -5.0559115 8.912831 2.710015 1.0573965 0.61820704 -1.5069633 -12.100489 -10.574505 14.663698 17.537664 4.007068 -2.4564865 2.7911143 -2.7489889 12.063816 13.804169 2.7303183 3.3496625 3.6376138 -1.7926391 0.99071956 11.95141 -11.652787 7.540202 17.974117 -4.4450912 -6.449261 -5.3838964 -10.556975 11.455819 -28.636175 -9.202078 -9.550125 2.365566 -3.0308354 4.0500917 -0.5723677 13.820333 -10.893874 -7.3719454 -0.04843229 2.0000386 24.172466 -3.070252 -6.197477 -4.130792 4.988786 -2.0365045 1.3915099 -6.507175 14.677649 0.43693566 2.8849602 -11.333985 -6.6870484 3.7031984 17.62863 7.0165324 4.0597425 3.1014273 -2.3023884 6.0702634 7.514706 -25.789394 -9.539498 -4.187053 -2.5740473 -12.460156 -4.9364877 -5.3961725 10.067887 -4.0130353 9.386915 -2.1521962 14.268903 -8.742329 -2.8870614 2.7547858 12.168197 -1.3441781 22.747288 12.704958 -6.5748205 -16.25937 5.028233 -0.9564955 -1.4116482 -7.9774375 -9.888165 -0.48336533 18.432598 -7.759932 0.64903665 -6.108551 13.233082 -1.4738821 19.339264 -2.9811351 19.056595 -6.5432897 3.7754765 -22.763926 1.4680096 7.3910093 10.061291 10.168055	2-hydroxystearoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxystearic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 2-hydroxyoctadecanoic acid. It is a conjugate acid of a 2-hydroxystearoyl-CoA(4-).
91856865	-2.327127 9.6331835 5.842348 -0.01698343 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.9076033 -1.6525576 -7.154688 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.2094169 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.8504305 -6.4560146 11.793383 2.688532 -0.27513072 -14.7793 3.5481262 -2.700586 1.7725742 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.50187683 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306706 4.6861644 -9.418024 0.46202618 6.7073293 -6.562759 -1.3223764 4.128675 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.723725 1.2086354 -8.1484165 -18.997438 14.477347 -2.0348854 2.1492689 -8.80338 -8.832501 -6.049773 2.815163 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.8849634 -6.885982 9.922898 4.7550178 -0.0877838 -4.3583045 11.021787 -0.6258318 -16.698608 -0.21127227 12.198044 5.784292 0.05041644 3.8765006 2.6042583 3.9227138 -8.300025 8.10163 6.9527087 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214168 -0.7663039 4.587366 -12.976498 18.285799 26.465324 6.0833225 7.574935 -4.065649 17.140242 16.221905 -10.916314 0.7550253 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721075 -15.527658 3.4320884 12.275757 4.8924313 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642931 -0.68687254 7.0062685 -2.8649328 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157765 13.696691 -2.9476354 -0.7403698 -13.8894005 2.8463154 -12.124666 -0.41905314 1.3232121 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.742531 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699369 1.3115339 2.185042 2.4733725 2.5199404 -1.0915825 6.8574843 15.635999 7.175483 -1.2477546 -4.0818624 0.68873054 -0.17064288 10.499932 2.9981654 -2.367713 -10.28207 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070944 6.167767 -9.095689 -3.3946922 -3.3173733 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.6558533 -16.437561 -7.2368507 -5.533235 -3.2487824 -1.6534989 -1.4371341 10.916009 3.7739248 1.3952419 -8.576842 -2.7598069 -2.5699902 3.8585746 3.9902976 -8.913228 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.8645935 -7.671033 3.9322748 -0.30997437 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.45074916 19.15846 18.623844 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264683 -0.6336344 12.248741 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056293 5.56125 -16.945242 -2.047006 -4.920011 9.9335375 4.5754657	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp.
518948	1.826255 1.2646186 -0.47044438 -1.3918548 -1.6165247 -1.2787068 -3.7320032 -0.46167755 -0.8593835 1.8569957 2.3390164 -2.4924839 -1.2919286 2.805393 -0.3030451 0.34230793 1.1554801 -0.722982 -2.4184155 1.6278405 -3.1800134 -1.7644209 -2.91367 -1.7327859 -2.9952362 -0.5732898 -0.7484896 4.754367 -0.5973137 -0.84025085 3.3193712 -1.5255456 -0.70521176 2.5295656 4.507864 -0.5426689 -1.1034646 2.221379 -2.5783088 -0.9502435 -2.1589553 -0.23997957 1.5644618 0.1385661 -0.8252616 -2.6209614 1.4553407 -0.68400955 0.13123633 3.3293805 2.0320902 -1.0489002 1.5832018 0.7681314 -0.26530844 0.44051492 0.4796089 1.6687921 -1.347966 -1.1161046 0.5918234 -4.0035124 -0.07626992 4.6720085 0.90845555 -0.65785813 2.20469 1.0287626 1.1883535 -2.18462 -1.7189853 0.37808874 -1.7236383 -0.30111542 0.55513924 -0.8847105 -1.6467834 4.7297873 1.3276759 0.22026125 -2.3280327 0.09665772 -0.5021806 2.2615833 1.2405975 -2.7165098 0.5985312 -1.5573655 5.7509713 -1.789677 -0.13855927 -0.3784408 -0.7352053 -0.8623998 -2.714394 1.6321245 -0.757016 0.70325834 -0.23132902 -0.03838969 1.3930734 -1.8695265 -1.9798293 -1.0327133 1.7997824 1.4922502 -0.69306195 -0.46362716 -0.59609735 2.0167632 -1.7441362 -0.60409206 -1.3086529 -0.16721654 3.5529945 -1.7418978 -1.6706078 1.4428269 2.4446487 2.4491363 1.5026838 1.2323847 -1.6094668 0.35130396 2.2253616 -4.7578697 3.8359203 2.6297536 -1.0929675 0.8974962 1.4106964 -0.46678966 -3.6844068 2.7398844 1.943397 0.0045037195 2.007375 0.63856727 2.4511855 1.4116198 -0.5612008 0.16003281 -0.15360379 1.3771383 1.1105046 -2.2353384 -1.441427 3.3060493 -2.2248662 -0.7439325 -1.3896797 -1.0745925 -0.9142448 1.3419486 0.100304 -0.934214 1.0041729 1.8133618 3.0769153 -0.9522043 -2.4510102 -0.95379996 -1.6623201 -2.8048182 -0.27623022 -0.086445875 3.1980782 2.613997 -1.958393 -0.5884685 -0.023196604 3.0771809 0.39136043 -0.14596708 -2.0391896 -0.9466294 1.5482157 3.0795996 -2.5467906 -2.3151114 -0.9321322 1.3589858 -2.0683503 0.7197433 1.6521239 1.060776 1.0812378 -0.5567499 1.2051435 1.5236251 1.3171589 1.0451155 0.5618309 0.44409436 0.7808448 0.004272282 1.607961 0.7350927 1.1940851 1.0132833 -0.051399052 0.9458001 0.99404216 3.7402294 0.9403028 0.19912888 1.4752076 -0.5387944 -0.40333635 1.3153057 0.008918047 -2.9213295 -1.071166 -1.6258091 -0.49170834 1.3410833 1.3140501 -1.993814 -1.6450245 -0.69132525 0.5912699 -1.650165 -1.9098307 0.06723845 -1.9810683 -0.3411374 -1.4533551 0.35579374 -1.1916102 0.8228793 0.038482115 -0.40345952 0.85493284 0.49703366 2.2442863 0.78075504 0.7400485 1.3115596 -1.6560953 -0.9279025 -0.68163645 -0.93661493 -0.6518648 0.5794277 0.83235407 0.30248967 0.90214485 -0.36743417 -3.2221303 -1.4648684 1.9059 0.48075396 0.89432305 0.542019 -0.3346277 0.75773394 1.3767489 -1.7842518 -1.6864449 -0.21923976 -0.9066995 0.30558327 -1.0049112 0.3054576 0.1700863 -0.52315724 -0.35278022 0.045143694 1.8853811 1.5826269 0.11818762 -2.504283 -0.022380583 -0.5571728 4.04821 -0.0208484 1.4172696 -0.29974863 -1.0366265 0.285617 -2.7631512 -0.022026634 -0.7900648 3.112462 2.4503167 -1.7457576 -2.3136206 -1.9989018 1.8060902 0.5491608 2.1666887 0.062772125 4.015982 -2.2741225 0.00096310675 -5.0980406 -0.9896886 -0.9277549 -1.8369333 1.7333729	2-sec-butyl-1,3-dioxolane is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a sec-butyl group. It is a dioxolane and a cyclic acetal. It derives from a hydride of a 1,3-dioxolane.
129011022	4.3365545 16.508953 -11.326959 -7.012071 -6.818009 -9.221177 -10.058545 5.031122 -2.5877736 12.346497 5.0511775 -19.952536 -2.5740547 11.516625 0.46012378 -8.444262 16.5836 0.7510656 -20.50237 6.59798 -4.1220865 -17.822884 -11.720565 -9.2461405 -9.771837 13.047841 0.89676315 19.16883 -5.2230325 -17.86998 -3.8693776 -2.5717723 4.569911 18.252207 12.495172 3.702178 -7.4225883 15.236326 -1.9229312 8.159254 -11.644213 2.6985178 8.958143 -10.427217 -15.485741 -3.5405827 0.6661378 -1.748378 -7.087991 8.127494 8.626645 -5.3114815 9.829916 12.35477 6.3117404 12.321711 2.3258615 0.81677973 -4.4558997 -4.591218 11.940978 -12.280372 -4.205899 17.029564 -8.507723 -7.046073 8.791135 16.366653 1.2104135 -3.3962834 0.6486882 10.787351 -18.507406 -6.31699 5.929243 -9.913416 -7.106442 13.467484 11.838773 15.499479 -1.8983968 -13.666957 -2.781126 16.511467 6.659147 -3.6832533 2.10541 2.182587 15.26586 -14.277241 -4.493642 3.28342 2.2682693 0.17441246 -6.826113 9.764497 0.71973026 -1.7686204 -8.174023 -5.1815095 5.2499294 -20.732748 -19.779749 -7.175513 9.952346 3.5810966 -3.3230405 -10.278832 -5.0755973 19.364113 -6.648075 3.4560592 -10.754661 -7.0793514 11.636886 -5.931734 7.0175514 -2.0505645 5.981475 17.141079 7.439212 -1.6446806 -13.829907 -4.6010723 11.617664 -20.336887 23.22552 9.507074 -4.934046 14.586175 12.947912 -5.4553514 -15.393363 4.5580077 26.893839 6.6295905 8.309027 9.082456 29.498781 17.484423 -9.631721 -4.296943 -2.3272195 13.953738 9.9455 -17.61915 -15.0206785 13.61602 -13.8491335 4.90485 1.8629084 -1.1002935 -27.947287 -1.3078088 -3.4534676 -2.5513287 22.665422 14.761545 18.68361 -15.712726 -18.92584 5.953508 -11.442236 -8.575579 -3.0714018 -11.060807 24.672667 9.996703 -11.033463 -0.47704983 -3.964416 3.4606094 10.633708 1.1536214 -0.66913074 -6.8503504 8.986631 16.757763 -4.8146334 2.9617662 4.533888 -3.857504 -18.508131 -5.7844133 15.900386 -2.8657176 -16.491524 10.981941 6.5211167 7.5829816 24.302097 15.749208 5.1842976 -6.9863224 -4.395221 6.57585 17.190414 4.0947533 7.899036 -1.1169976 -6.946007 -7.762816 6.032295 18.525578 -3.6897027 -0.5998077 8.769334 -2.6691015 5.7761016 10.435274 5.285882 15.563577 7.499751 -12.348679 21.037159 0.36822578 -8.770345 -8.046919 5.3628383 3.1974833 9.902335 -10.805866 -12.262064 9.746023 -21.343872 -7.958626 2.1803474 -1.9496732 -4.367852 -2.055265 3.8971903 3.6699486 -2.5233026 -15.519836 3.5938826 9.838991 17.708466 -0.5474113 -1.8574388 -11.978743 0.7546811 -3.5690422 -17.715862 7.537104 -4.785014 -16.737064 5.8941984 8.176483 -2.9601636 -6.3211393 21.600672 5.5257144 -14.259288 6.666741 0.48322552 9.654101 21.171738 -11.129541 -2.1171124 -14.486156 -4.4916677 -17.19898 -10.537628 6.6867824 -9.234482 0.5292114 5.791501 -4.3150516 9.499589 -7.143716 -8.742303 8.046839 8.638966 17.960571 11.613872 0.7825383 -3.3937888 0.20259547 -10.532347 -13.551017 -17.66929 -5.061718 2.8072522 -3.3117082 7.6766496 -13.283274 -9.908028 1.6058245 19.558628 -4.2153535 13.578506 -9.272171 23.281967 1.675364 -2.391264 -22.678118 12.846525 -1.7636899 12.346973 18.113287	Coenzyme F430 is a nickel tetrapyrrole found only in methanogenic Archaea. It is the prosthetic group of the enzyme methyl coenzyme M reductase which catalyses the release of methane in the final step of methanogenesis. It has a role as a prosthetic group and a cofactor. It is a conjugate acid of a coenzyme F430(5-).
119458	-4.9506273 6.7472887 -0.63497007 -1.2863238 -0.3864022 -17.22798 -8.455735 -0.25924182 6.4485173 1.2026131 9.036053 -12.972014 -5.850308 21.558638 9.480518 -1.2274896 9.774361 -1.5695748 -24.654884 12.912764 -2.9994996 -12.13066 -6.6020203 -7.33409 -4.9190993 -0.4535058 -3.5004988 14.605151 0.94361156 -3.5445976 5.2199125 -3.6723552 8.143462 8.579633 8.909852 5.186568 -2.332223 8.153896 1.5458916 -6.163076 -7.091449 5.488607 -1.28808 -7.04535 4.900881 -7.3644342 9.7178545 -5.305161 2.8507202 13.385007 10.152361 -5.18776 9.874413 6.0536776 4.8044515 2.9013488 -8.837358 -0.82086986 -6.572185 -3.1335027 -0.8611818 -5.741654 -6.4766507 7.810645 -2.0813663 -2.7362726 4.2766557 4.1018434 -1.84988 1.1899368 2.6470702 -0.79370004 -1.6776248 2.5151968 -0.6583645 -5.376043 -15.489098 21.865644 10.387612 10.09369 -3.4285836 -8.609191 -0.075404644 2.4047058 2.9686818 -3.2767994 3.0919337 -6.408573 17.685276 -6.558944 -4.349869 -6.8712606 -1.283838 -1.7298335 -0.09422849 1.2312703 4.745329 3.2374206 -3.3019948 -1.7633396 3.6429014 -11.6607275 -14.944543 -5.447675 9.92753 6.027597 0.15524471 -6.580273 4.760421 3.031182 -6.8854847 0.21629284 -1.7742054 -1.9366403 17.824844 -8.939303 -2.5832474 1.1977528 9.637493 10.126434 9.929793 1.8995006 -9.649625 -0.74301183 12.792821 -19.581327 13.777308 10.646576 -11.385889 6.3331804 2.420617 4.4512153 -15.215455 6.6646094 23.084564 10.246037 2.8380566 -4.668642 8.937173 15.1486225 -7.4616423 -1.8127843 -0.83693695 6.420349 17.048151 -9.674074 -5.390429 5.250339 -13.48512 1.8778073 12.303534 -1.9754342 -21.189697 4.7220984 -3.0516763 6.296438 15.169234 2.0636463 7.6745415 -11.214139 -12.344645 1.4431305 -5.4961514 -5.2946587 12.164094 -5.630387 22.600168 9.078393 -6.7009106 -5.7411966 3.1196547 6.7847342 11.271021 -4.7533813 -0.054233566 -0.80453074 8.565435 7.9669147 -5.2427096 4.1842494 -1.4090801 1.098354 -13.512464 -5.232673 4.583463 -3.905582 -5.0329876 1.2017956 2.8199422 1.6728711 7.551067 -1.5643523 1.9971611 3.6674407 -6.293137 1.2920341 6.393668 -3.3483753 -0.17485438 -0.3576513 4.858678 -7.2042522 4.6223516 8.732467 4.2624927 1.482046 -4.034063 -1.6514144 5.2384725 6.2618375 -0.076022506 5.535612 -2.4597976 -4.813827 3.6935241 6.1813707 0.089427315 4.6339464 -1.4409037 -3.9710317 5.311218 -11.859862 -7.311594 -0.10416278 -7.277851 -8.624291 5.1195235 -3.8810065 5.308746 -4.428167 4.670814 10.079736 7.0147924 -2.204574 -3.181469 1.123499 1.2618749 1.828218 -6.5640645 -5.1964536 -2.098013 -11.2249975 -9.017681 -0.13294175 4.8594503 -2.6226835 6.481846 -1.5510671 -7.046672 -1.9786936 3.665878 9.012434 5.832177 3.4792986 -2.0998547 2.6260216 3.913035 -11.775066 -1.9165369 -7.959935 -5.3689675 -9.816604 -4.4645343 6.7064753 -8.994485 -1.7671868 -1.5551608 2.5233893 3.6503391 6.1329174 3.7689748 -4.94182 1.8562844 12.231504 20.99904 1.2201304 4.194928 3.58242 3.0495868 -0.49496895 -15.0611105 -9.767054 -8.924802 10.875664 11.046087 -9.707626 1.3983458 -3.0475757 13.748445 0.9880804 1.7421432 0.72594774 18.053877 -4.7857246 6.8925643 -12.027403 0.030496418 -4.828079 4.367072 11.355271	Cleistanthin B is a member of the class of cleistanthins that is cleistanthin A in which the 3,4-di-O-methyl-D-xylopyranosyl group is replaced by a beta-D-glucopyranosyl group. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a diuretic. It is a member of cleistanthins, a beta-D-glucoside and a monosaccharide derivative.
4713	-2.7034535 4.521304 -2.1378179 -1.3787572 0.43813625 -7.39113 -8.179007 2.8368404 -2.5029397 2.1350248 6.6912503 -7.575588 -0.13166301 9.576702 5.1763287 -2.8355334 3.606784 1.022892 -10.777392 4.471075 -3.7282515 -1.880123 0.40494752 -4.6813264 1.1612612 -1.0149422 -3.4086137 6.3273287 -2.1603181 -4.1135845 -0.6368904 -0.9725185 4.168433 2.9040499 0.28946698 4.7205334 1.0745405 2.0018702 1.7711751 -1.1924974 -1.4258516 2.5906286 -0.44120705 -5.7453103 0.22767963 -3.0165265 7.841904 -4.3905144 0.8275198 3.7328982 6.2473664 -0.978479 2.8777504 3.6208057 -2.6685028 -0.21914726 -3.7633686 -6.076337 -5.183455 -0.9425596 -2.0241234 -0.6938323 -1.8421396 1.2019378 -1.3433542 1.1758758 -0.17342964 1.9139642 -1.8589053 4.2577777 1.9177178 0.29796627 -1.9513041 0.9876027 -1.7221519 -2.026118 -5.8376346 9.130207 6.6510053 8.4448 0.830164 -4.6603036 1.0010548 1.057623 -0.911256 -0.9623178 0.7176671 -2.911046 8.057224 -2.7045856 -1.5956811 -7.09599 -0.3430403 -0.11669971 1.7855108 0.71999514 -0.048934035 -0.40837622 -4.4194736 -0.5180571 -3.120821 -5.142916 -5.291816 -2.3235161 3.7850993 1.9305276 1.9163743 -5.148199 2.9199831 -0.30076367 -3.7853134 -3.0602548 -4.2714815 -1.181275 8.333776 -3.1334953 2.6954367 0.09877531 2.284063 5.6576815 3.3894174 -0.7701948 -5.114238 -1.7026837 7.9760175 -6.2266917 4.6208115 5.2560115 -2.6158986 1.3825618 4.8332725 1.432508 -6.8340964 2.2751575 8.349861 4.170632 -2.7367642 -4.564866 0.20863418 6.580046 -2.504693 -2.364439 -0.9154633 5.0944395 10.394024 -4.4737153 -0.8308442 1.4046278 -6.041681 0.39699078 10.222693 -4.8244295 -12.793509 2.3958411 -3.3506243 1.2892947 4.4098973 -0.4945448 0.49877864 -8.2205925 -1.1869956 -0.54496664 -3.896013 -2.9816544 9.150215 -3.2584968 10.16855 5.1457014 -2.6099076 -3.8704596 0.4757656 0.2108283 6.200036 -1.7195355 3.893633 -2.3515258 4.8608227 -0.23902847 -4.700498 0.81890315 6.253366 -1.8174579 -5.753639 -3.4001653 3.7068527 -0.132882 -6.922155 3.5647113 -0.018703248 -0.10402317 5.8430867 -2.9731174 -0.15631378 -0.95520496 -6.725139 -1.8566067 2.8403563 -1.6439828 -1.7747655 -1.5974776 0.9514925 -9.058217 1.5259597 3.0067782 0.63059765 1.2217283 0.09895787 -2.7305148 5.935928 2.067459 -2.4416842 7.7685647 1.5422434 2.3639133 4.292674 2.21749 -0.7774937 5.709918 -1.7018385 -3.3829558 2.405561 -10.223935 -5.8117194 -3.4123416 -6.5480943 -0.37700135 8.086026 -4.2543836 2.1631944 -4.5751057 2.733506 10.202763 2.7781196 -2.045316 -3.2419994 -0.3117244 -1.5134592 0.59934366 0.9133392 -1.6532154 0.57215285 -6.702063 -5.129146 0.0862772 -0.23574369 -3.019289 4.599387 -0.36032346 -4.2802525 2.2510324 1.2194934 5.4847407 5.5996904 -1.02041 -3.686994 0.3014325 3.0696192 -4.8117256 1.3802456 -7.8989887 -0.5860425 -3.5072815 -5.3997917 5.290134 -5.774252 -1.2375768 -3.0352883 1.6196859 0.27349174 6.046147 3.590227 -2.426717 1.2403247 8.433265 10.362096 -3.282239 4.464459 5.0268598 1.0946186 -0.9413518 -7.678366 -7.8668237 -5.1066165 7.425724 3.973066 -2.9758494 4.9198704 -0.15694746 5.5171323 -0.49894837 1.196635 0.9577552 6.4527974 -3.4099953 3.178513 -3.0938993 0.8057964 -0.22184569 0.19380473 4.277653	2-(2-amino-3-methoxyphenyl)chromen-4-one is a member of the class of monomethoxyflavones that is 3'-methoxyflavone bearing an additional amino substituent at position 2' It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a monomethoxyflavone and an aromatic amine.
70678793	2.0279274 3.3242939 0.7144132 -5.356551 3.0094888 -3.7364507 -2.587144 5.091562 -4.796611 2.4604807 3.685383 -7.978157 -0.2302163 -2.4947226 -2.3894596 -2.5849786 -2.276797 3.366424 -7.6719832 -0.4722255 -4.9171867 -3.5024416 -0.23022127 -10.731623 -1.6448429 6.329791 0.15722373 6.0951705 -4.3760633 -3.9860182 1.5689734 -3.9249065 -1.0426015 4.926893 5.1766734 4.419164 -4.86596 11.154192 -2.547397 5.537071 -2.0668745 -7.5692306 -0.80411327 -1.2354939 -8.129375 -0.42171365 -2.8794434 3.1611755 0.14550014 6.40608 4.371054 3.1218498 3.9289036 3.8672447 2.915111 -5.8431005 2.9921496 -1.0532966 0.74504095 -3.3859956 -2.244089 -9.040528 2.8260021 10.239268 5.4266095 0.2534916 -0.56049746 -1.174367 1.2649583 -0.8082808 -0.296678 -1.4405869 -3.7060645 5.0583086 -1.9906429 0.8135359 0.17939205 5.286407 1.3081083 1.8822731 -6.49659 -1.0525198 0.91152173 5.7901964 1.9875337 -1.5596821 3.6461997 2.6775584 10.726754 -4.0695696 1.5714252 5.058898 3.1472788 -1.3882996 0.5876707 -0.45220032 -0.057601593 -0.48515207 4.1986756 6.978089 4.7271447 4.3082438 -3.899187 -0.71386534 -5.9117365 4.2407618 1.284555 2.6191256 2.543752 7.2090826 -4.1742296 4.0871897 -6.309371 -1.1556752 2.1919043 -1.7888572 -1.0761691 3.2545176 5.0013037 7.456853 8.668012 4.070242 -7.0331726 -0.36992148 1.8989651 -10.261813 5.418497 8.33529 0.2925684 4.0457597 9.673713 -5.54611 -2.836411 3.7319984 5.0898023 -2.7110124 2.7509232 2.82836 10.503537 -1.2734754 -5.8770885 0.8443409 0.20862532 4.0496798 8.811563 -11.569951 -4.3872366 9.137581 -6.8334565 1.903988 2.900144 0.25295448 -4.8957453 3.070504 -4.651909 3.470355 5.796079 8.499687 10.6979885 -0.16234012 -6.7765794 1.2344245 -4.690552 -6.5381527 6.1779766 1.2135875 5.420036 6.7909956 -2.739037 5.632862 2.5985048 7.362872 -1.0015255 -0.15226837 -1.9580414 -0.8808687 10.746862 4.1832147 -10.79413 -12.130004 0.9767706 1.0720464 -4.1133804 0.5244641 6.6627584 4.442033 -1.1740079 0.009950465 5.3289733 7.527 2.142724 10.05329 -3.3231158 -0.37838042 -0.9677088 1.7591764 -0.036110073 5.6054015 4.1933427 0.9738698 -5.0470853 -1.2840494 2.8756397 2.657993 2.1645844 -6.6385117 0.03520719 -0.004581034 0.06765394 0.6340049 -3.0730734 -0.71369433 3.9276123 -7.265623 -0.80467016 -0.24765003 -5.804246 -1.6077758 5.9938555 -3.6895092 -2.7105699 3.85912 -2.9792202 3.9689636 -15.282583 0.8368236 -4.93587 -0.0048805177 -5.3646393 6.439268 -0.46302134 1.9861894 -4.4408684 -3.3717456 1.2243274 0.5113309 9.367296 0.7344316 -3.3294544 0.8536155 -0.85761786 -2.2913232 3.361751 -1.6837062 4.1858606 2.8024564 1.5794826 -2.5222116 -3.2626855 5.654598 4.813534 -0.5125263 -1.0757155 2.6947644 0.6711385 -2.552159 4.543518 -6.876673 -5.1772165 -2.619126 1.5261347 -4.157037 -0.1508309 -3.619751 5.524524 -0.0075205415 1.4500488 -5.681472 6.559817 -2.1005855 -3.803027 -3.1708367 -0.07021822 1.1979072 1.7392803 8.337469 -3.2603722 -3.8404348 5.8930116 -3.0710342 -4.29974 -2.3750548 -2.054545 -2.0020099 7.584826 2.3017056 1.112778 0.28440446 4.6770854 3.6911016 6.277029 1.9827864 5.4588413 -0.8803707 2.2500746 -7.832252 4.2434826 -0.335083 2.8153734 4.6928177	1-deoxymethylsphinganine is a bioactive sphingoid which is the 1-deoxymethyl derivative of sphinganine. It is an amino alcohol and a sphingoid. It derives from a sphinganine. It is a conjugate base of a 1-deoxymethylsphinganine(1+).
145944461	0.081605166 2.0740917 -2.5163631 -2.612911 -2.1125398 -2.7019775 -1.2877235 2.5204566 1.1048625 -0.27001372 2.8143847 -4.8403707 1.2745855 6.828118 2.7308939 -1.0359232 4.044384 -1.2663213 -6.1888223 2.4336793 -1.4249405 -4.730573 1.0162071 -4.078009 0.13483821 -0.6896387 0.554573 4.5067058 -2.4789324 -2.6923885 -0.37746042 -0.837658 2.812292 4.0819287 1.1255251 5.446143 -0.35344195 2.183598 0.6130514 0.83080477 -0.880702 0.56765264 -0.24887256 -5.678764 0.8336664 0.682612 4.1524673 -1.30641 1.2156277 3.8614657 3.4073822 -1.2080653 1.4576825 4.3366814 0.4458462 0.5003549 -2.632677 -2.9150145 -0.6263989 -0.26898745 -0.016196057 -2.587882 -1.2393302 0.5531894 -2.1760466 0.41554332 1.1016582 3.8880603 -1.5280305 1.3067833 3.3598828 -0.37300023 -2.33112 -2.4164453 -2.2277107 -3.1658642 -3.5717497 3.7195702 5.72353 4.593993 0.6216518 -3.4712746 0.03776832 1.3500155 1.116263 -1.5300236 -1.4597431 -0.3063191 3.604017 -1.9524164 -2.4118752 -1.0810739 0.43331212 0.009912383 0.060755327 2.3417287 2.0520911 0.7422971 -3.2276995 0.899786 0.6265767 -6.3374033 -4.4115834 -1.5039142 0.95294666 -0.6376495 -0.35902464 -1.5610828 1.2105644 -1.8747346 -1.4089946 0.5220572 -1.6214528 -1.7453648 2.6321802 -2.2274847 1.5975782 -0.16996835 1.0090313 4.2831283 2.7571833 0.07873422 -2.32758 -2.4857738 3.1703725 -3.5766358 3.9425955 1.2332014 -1.8870642 1.0835402 2.3367655 1.0401894 -5.886153 -0.13019373 5.503316 3.2413814 -0.7469742 -1.5459571 5.6879673 5.499983 -2.213365 -1.6563134 -4.6052737 2.1459682 5.0019765 -5.4678316 -2.0060725 1.7284002 -2.4567747 0.5954471 2.8167224 -1.6539673 -8.714104 1.3266166 -0.6083558 0.13497514 4.417164 1.4497073 0.16923396 -3.9304783 -2.845379 0.17209202 -0.6418674 -1.7156833 4.194322 -2.5409622 4.5983496 3.7095997 -2.1019988 -1.4540548 -0.22004077 1.3810322 3.8902762 -0.9452047 -0.4527424 -0.59388185 3.614358 3.0318048 -0.4958255 0.8449135 2.686454 -1.8940839 -5.0916314 -1.5087919 0.09617849 -1.6183072 -4.3922057 2.3574386 0.68519825 1.5024923 3.4387553 1.6276994 0.5945621 0.567783 -3.6201513 -1.4413096 1.2553961 -3.117028 -0.19954205 -1.5299598 -1.4612861 -2.985321 0.6543397 2.777423 -2.8806515 0.07926388 1.2323551 -1.9362142 3.8749347 2.365293 -0.99328697 3.960113 0.67127043 -0.2723314 3.030628 -1.4484789 -0.34540024 2.178517 2.0723414 -1.3751643 -0.23379284 -2.0767903 -4.6059384 1.06723 -4.0461254 -0.94686 4.0513067 -1.2950679 1.1073294 -3.8334413 2.527921 5.9286494 0.64095944 -2.123589 -0.51010793 -0.7908908 -1.3478776 -0.11503808 0.8508046 -0.74296266 0.892299 -2.0703554 -2.7253878 0.08716458 0.48779052 -2.0546634 2.5269828 1.3324424 -1.4470807 0.07578097 1.1350832 2.2469616 1.4595466 -0.2751731 -2.1236963 -0.91338813 2.7585237 -2.3793612 1.4791166 -3.9305077 0.51368594 -3.6440942 -2.003401 1.765846 -4.298266 1.492597 0.9116433 0.32184428 -0.49809682 1.3708639 1.6898544 0.119145215 2.7733798 6.011867 2.9715743 -2.5113568 2.2223094 3.198117 0.6224385 -1.0279541 -4.8709006 -1.8969408 -1.8331702 2.867267 3.0439193 -3.4000323 1.2534556 1.0752934 2.7516558 -0.031473532 2.0198827 0.27228418 2.999935 -2.413603 0.540639 -3.879357 1.7382321 0.23766631 1.1871486 2.172676	5-methylorsellinate is a dihydroxybenzoate that is the conjugate base of 5-methylorsellinic acid, obtained by the deprotonation of the carboxy group. It is the major species at pH 7.3. It is a conjugate base of a 5-methylorsellinic acid.
122198231	-7.962072 38.358772 22.61225 -0.5644577 4.3995 -96.226364 9.49045 -2.006242 59.90747 18.411865 -5.3253636 -25.804718 -49.344803 40.33162 26.795433 -15.403873 25.744587 -38.425694 -117.56133 55.758286 -26.884336 -65.161644 -52.02061 -22.981697 -46.689884 12.311904 8.139321 28.055292 8.029873 -23.465132 10.221707 -6.303138 14.680061 40.679897 85.127174 -5.211611 -24.651464 48.131252 9.146341 -2.302111 -56.94664 14.763122 -11.719171 6.1678786 -12.066027 2.756914 -5.622576 34.239414 -4.0808067 100.01521 31.742743 -15.16016 46.60224 3.2818484 70.41257 2.1743603 -20.42355 43.221977 -19.818815 -9.5408745 17.061697 -36.376842 -0.31709817 27.257599 -25.144518 -5.6114554 16.201666 20.878595 -6.0206923 -39.21959 1.7276894 22.561022 -38.697872 23.944271 3.781436 -31.695387 -76.76211 57.69737 -8.157144 10.320643 -36.212204 -32.807972 -22.845741 11.091385 23.50073 -5.8102064 45.604458 13.654222 34.496147 -18.763012 -2.4791389 -4.7727866 -3.911507 8.269709 -4.9481926 -29.167706 37.834637 17.029808 1.1472068 -16.953978 44.200436 -2.7323577 -64.5875 -0.68997467 45.752502 23.869446 0.46261033 10.480783 9.217833 17.430994 -31.457975 32.9658 26.118813 -12.508885 70.86974 -45.130245 -24.201433 20.271652 50.72015 37.76238 48.315804 17.063795 -59.70494 -16.26453 26.930614 -95.27106 71.93524 35.243736 -60.0224 35.119648 -2.5890455 14.832456 -51.08571 73.910126 103.08702 25.373728 29.084387 -16.251118 64.5933 63.926426 -44.13069 1.9035228 21.82544 17.458965 105.718575 -29.563974 -38.812305 74.66572 -60.275574 13.965094 47.33311 20.734165 -42.951504 14.661343 -3.5401435 33.748775 87.4975 48.38668 90.86121 -18.91418 -83.302666 5.811797 -38.21541 -0.6171053 28.307621 -10.97473 137.53116 31.94438 -46.309723 -1.7997717 36.963028 51.708424 38.165916 -16.167776 -15.415919 6.7793765 55.044376 53.007534 -11.840557 -5.2901864 -54.539932 12.8527565 -46.09265 -1.501095 5.4218254 -20.154541 20.752254 -42.681087 15.912109 -7.151414 28.099705 25.703457 8.569227 35.432915 2.8487718 38.09303 6.016601 3.2438962 8.5046835 11.215215 9.590345 -4.6466813 27.174389 63.359024 29.386683 -5.232109 -17.373095 3.1629987 -3.0769095 41.89069 10.073295 -12.113031 -40.940502 -21.434132 -27.479614 37.70847 -8.275718 3.1533918 23.153534 -34.119778 -14.0326 -12.170347 3.1341054 45.173576 -17.495487 -49.963234 -47.048855 11.234724 27.290827 19.509798 3.16656 12.791383 18.671013 10.850609 -13.526297 4.6755705 57.496838 -3.339147 -65.97543 -28.618006 -19.254452 -11.247744 -2.9782112 -7.769272 42.0491 14.451295 5.7930183 -35.08568 -10.455054 -9.762728 14.159245 14.726334 -33.683983 25.60519 36.754986 42.27151 -2.632962 -72.93267 -34.400204 19.285025 -38.166172 -30.64267 15.839587 -3.607546 10.547167 -22.9911 35.248196 23.043715 44.036667 -7.0120792 5.471121 5.0017967 1.9826956 1.2149034 76.05482 70.94489 -4.351742 -34.02541 33.800156 29.265972 8.911195 -18.970104 6.2120714 -1.0637296 47.942368 -42.38879 -30.296646 -22.803368 58.696686 17.365337 15.901091 -23.779547 82.11301 -4.230669 23.878033 -65.08581 -10.001454 -19.933445 38.801575 16.902348	(1->3)-dodeca-beta-D-glucan is a (1->3)-beta-D-glucan consisting of 12 glucosyl residues linked in a linear sequence. It is an oligosaccharide and a (1->3)-beta-D-glucan.
8294	0.35515523 -0.315786 0.30916184 -3.0881813 -5.639999 -1.0536443 -1.187168 1.9984164 -0.21199423 5.542619 3.6170485 0.09839577 3.330719 2.8309216 1.2257211 -1.8375185 6.1827993 -1.6621988 -6.296875 -1.62241 -0.2722509 -2.5224738 -1.4968649 -4.7777386 -4.231447 -3.8279643 2.1704676 8.532425 -2.0894043 -2.1212559 -0.51613027 0.015537145 0.43231803 2.8929133 5.0809374 2.2794003 1.8248407 2.9854434 0.540107 -0.078968965 2.36837 -0.050325423 0.19404441 -4.0693703 -2.124212 -0.76576877 0.7298399 0.10770269 0.22497141 3.335908 4.27713 -1.8203286 4.3253007 3.0621994 3.2334616 1.8520756 -1.301441 -0.39135417 -0.616197 -3.2136867 2.7918184 -2.226829 0.85077935 6.8382363 -1.6500499 1.8235706 2.649668 -2.5426743 4.7763395 0.0426656 2.0337436 2.8187797 -6.2461925 2.7897499 -1.1021379 1.0776305 -5.265032 2.1162639 3.0151014 -0.38739944 -3.9779007 0.9809184 0.18017079 3.6058943 2.1516693 -1.2929497 1.1290877 -0.7308637 3.7264004 -0.40915042 -1.9372208 1.2749735 3.396844 2.5371294 -0.78516275 -0.37590104 3.3764753 0.22677767 2.3178923 -0.16163509 3.49807 -0.2588229 -1.7130482 -1.1168202 -3.4709542 2.1812606 -1.5462174 -0.39364967 2.523775 3.5916858 -1.7692914 -1.0675077 -6.0285277 -2.5824726 -2.4834712 -1.4511255 -2.0756946 2.1042335 2.914964 4.319256 1.6672424 0.66388714 4.5038805 -0.029447317 0.14866345 -6.856714 3.72352 3.245564 -1.2295585 5.140972 2.2270222 -2.5602126 -6.8002553 3.8042066 3.568493 -0.36935514 -1.0571945 2.9232445 8.68086 3.9807405 -4.9315834 -1.7286124 -0.8620289 4.2323637 4.334263 -11.226242 -1.9168905 2.5729585 -7.1442056 1.1217225 -3.2651224 -1.4565415 -7.341027 5.308874 3.2071073 -0.49842143 0.09051253 5.8877163 7.477318 -2.4675252 -5.254406 2.6249638 -1.5027344 -5.252603 -1.3264128 1.035228 2.299577 6.4778194 -4.317241 0.66025895 2.5037842 6.5998282 -0.9351502 1.4599576 -1.3287432 -3.063806 6.92091 5.3395805 -2.0920546 -1.5528646 1.7704711 -0.7521469 -2.5064263 0.7207113 2.9114494 -0.14754656 -5.289618 0.8712618 0.28566274 0.28604528 2.5105119 4.6916013 2.068689 -1.6277134 3.1029694 2.3388317 4.4440103 -0.9732746 1.9974803 3.4071589 -1.3683226 0.09749952 2.2884207 2.702371 -2.6598141 -1.5288534 0.9046043 -2.727995 1.7501504 0.10384436 -1.168147 1.5818973 -0.2218636 -3.6320128 2.0319881 1.3849541 0.3980446 -0.54827446 4.2653084 1.7282658 0.63623065 4.3934956 -3.0138159 2.4376786 -6.6662364 2.0323472 -1.9691774 2.0877926 0.25447184 2.2160807 0.9841271 1.9647273 0.47121865 -3.5969145 1.5279626 1.1335492 2.1135993 -2.5464504 -3.429666 -4.280217 0.7211414 3.2985883 2.178316 -3.428648 -0.88586324 2.3247724 0.1503911 -0.13617428 -3.0994906 2.1241322 0.89766836 2.8396714 1.4264251 0.93450415 0.03533388 -1.0301964 1.8179158 -3.0329857 -0.402433 -0.010141417 -1.0754328 -1.3748999 -3.09108 -3.541521 -2.0437965 2.3925483 1.9008483 1.6812149 2.7585604 -0.7113788 -2.4758077 -2.7968154 1.3849993 4.0658617 0.86035585 -0.56503564 -1.7006203 3.0981658 1.5146731 -1.0034482 -8.562948 3.0246305 -5.769397 -0.6923045 1.6607933 -1.5541114 -1.7524694 -1.8369431 4.8235264 4.243997 5.1104555 1.9238155 5.062679 -0.5367191 -1.032744 -4.7306557 0.49634635 3.7571948 1.0640908 1.7649045	3,7-dimethylocta-1,6-dien-3-yl acetate is a monoterpenoid that is the acetate ester of linalool. It forms a principal component of the essential oils from bergamot and lavender. It is an acetate ester and a monoterpenoid. It derives from a linalool.
86289630	6.769398 5.700319 -3.215631 -4.5463448 -5.1261497 -6.92296 -4.0376954 0.59510756 0.4543845 8.463104 6.8830285 -9.784472 -1.5203596 9.481363 -0.077497885 0.009263933 8.824657 -2.2119932 -8.995042 6.570623 -10.108643 -8.656982 -9.647129 -3.9524758 -9.95245 3.424864 1.8251327 17.820614 -2.2627654 -6.687303 1.7975513 1.6815639 -1.8340809 8.293016 12.451743 1.137942 -2.7715335 5.1495667 -6.592253 2.69431 -5.5181932 0.6690125 10.663295 -1.0888453 -4.3201494 -3.337892 3.7815702 -1.1369538 -2.6831644 6.72708 6.447998 -3.0312002 4.6159854 0.003332466 2.7561522 5.911566 1.8880948 6.3116875 -0.7771711 -0.6276522 4.38572 -9.586838 -1.7385918 12.59238 -4.0344253 -0.76748645 4.103723 5.192922 3.6901708 -3.4749854 -5.1500835 3.5214186 -5.871039 -1.2308652 3.9621916 -6.4945226 -2.9736624 10.482048 4.5912933 5.499077 -5.060239 -1.6303064 -1.3510016 9.731531 3.6772466 -9.488452 4.1312337 -3.6578875 15.608732 -6.4024177 4.9534097 -2.0019882 -3.5496738 2.573032 -3.8311002 6.747613 -2.8164213 0.9535012 -4.6258945 -0.34154394 1.211008 -8.682467 -9.99918 0.31780154 4.5826716 4.9402294 -9.929541 -7.0679526 -7.4033575 9.968528 -9.349514 1.4857274 3.5770557 0.08746133 6.2514834 -6.544489 -0.19787674 0.70551264 6.7852993 10.493742 4.230907 4.69265 -4.989071 -2.9800727 6.9116797 -11.830191 12.497931 6.849898 -5.595303 7.66247 7.628827 0.761485 -10.934442 2.0765047 8.890933 1.3972945 6.561182 6.081324 11.457742 5.934082 -7.510943 1.2134975 0.8542026 7.006366 0.6724481 -6.9287076 -7.2419224 6.5634446 -4.9314356 0.32714823 -4.899589 -3.4129732 -7.9537797 3.7693484 5.2438054 -3.6996648 6.6839213 4.811073 7.032247 -2.9720008 -8.41903 2.3629487 -7.4443364 -6.73882 -12.130522 -4.4238186 9.673483 3.1311085 -5.072976 -2.5467563 -2.756247 5.190247 1.153082 2.3331642 -4.4852667 -4.61939 2.050664 11.020991 -5.9486585 -1.5540419 -0.4615049 6.393362 -7.9275465 0.92751354 7.5024586 2.3003752 -1.1815792 -0.019697547 4.782831 6.2692018 8.10411 9.781858 5.560164 -8.610961 1.4961092 2.1414366 7.145864 2.1413643 3.3093753 3.4846668 2.1008644 1.5418875 7.151383 8.857112 4.752719 5.045416 4.4562025 -0.4628859 2.655541 6.5616803 -0.20207576 -3.1998084 -5.3971744 -6.7998033 2.416431 3.0589874 0.11235219 -5.4524565 0.15375634 0.56593573 4.277287 -5.1653214 -5.8927183 1.4876571 -2.7917714 -6.507799 -5.4769154 1.7328119 -3.4350805 8.206833 -0.34987935 -0.8179984 2.9881995 -1.336781 3.68895 3.4046228 5.1279073 1.0586169 -0.112594664 -8.026943 -6.932564 -2.2591217 -3.7794507 2.0336459 -5.5852394 -0.94807506 -1.1978031 4.5860777 -4.023232 -5.348347 5.314937 1.2285756 -1.7335106 4.562221 -1.7300497 7.3971524 7.375928 -4.691927 0.48781884 3.1591969 -5.806663 0.90886533 -5.3558764 0.4080264 -5.069583 -2.613126 2.6684382 -3.3494654 6.8395963 -1.6474183 -2.3862183 -3.8243904 -3.627908 7.6833506 9.539894 -1.5603 -1.2852838 -2.8573058 -2.6621308 -9.343169 -12.0613985 -3.8007517 0.701918 1.5664141 2.8468049 -8.006125 -12.295466 -2.4664798 11.757312 4.8228965 4.8642426 -1.5044632 12.89113 -2.2940354 -5.1935353 -13.687045 1.5501136 -3.9847035 1.9302409 6.054958	(5alpha)-3-oxocholestan-26-oic acid is a cholestanoid that is (5alpha)-cholestan-26-oic acid in which the hydrogens at position 3 are replaced by an oxo group. It is a cholestanoid, a member of dafachronic acids and a 3-oxo-5alpha-steroid.
57339323	8.069712 6.975854 -1.5792766 -9.960379 -6.0661054 -5.538161 -6.7206993 3.8156395 -3.0938013 12.165167 14.119701 -15.577531 0.4000575 10.64047 2.3079026 -4.787832 11.504198 0.6057709 -15.257803 1.119853 -8.965649 -13.165089 -7.745411 -10.91933 -10.991067 7.6973705 0.47785413 26.357317 -5.742153 -11.4308605 3.0572126 -0.89383006 -3.81477 9.938205 17.573015 4.6474156 -5.9941044 14.865705 -7.10333 5.2447352 -5.512184 -4.149302 13.568281 -8.59943 -11.994948 -3.5390701 -0.17072603 1.8033979 -1.290867 10.2593155 11.787616 -3.3907702 9.29187 6.511494 5.8567348 3.147969 1.5801042 4.896211 -0.758532 -4.6197557 5.6343184 -17.27892 -2.3690352 23.260635 0.104706615 -0.45859444 3.7359765 1.2732801 6.594276 -4.8283234 -5.7791114 -0.2799114 -13.71305 2.530388 3.3820589 -3.8085384 -1.6831744 16.772532 6.611466 4.6462517 -9.199545 -1.9031832 -2.1132054 14.837337 5.9496393 -6.5135684 5.6676416 -4.4287667 24.01279 -9.695684 6.4124947 2.5096226 1.8703134 0.48362038 -0.47927356 5.883101 1.7090065 3.8537579 -0.71391255 2.6521804 5.9795055 -9.221887 -11.067107 1.1559181 -4.0531425 11.374667 -6.379402 -9.257364 -1.2607121 17.02115 -12.838748 9.898429 -6.394364 -3.6449518 5.8242316 -6.474696 -2.2535794 1.6714798 11.404419 19.315872 12.898137 8.078626 -5.1192207 -1.6114691 11.669224 -25.683855 16.965023 12.5643015 -2.420541 15.069599 13.834804 -5.0729313 -15.222695 5.8607 14.622065 2.1453757 6.7045884 8.699565 24.185163 9.127227 -15.114788 1.2434727 -0.33173496 10.367814 8.6448345 -23.523737 -12.060889 12.270165 -12.482008 0.11133173 -6.472218 -4.9585567 -15.619574 7.603324 2.5277936 -0.923585 8.313515 15.017748 21.614681 -5.876888 -13.552009 5.298028 -10.703345 -13.326432 -7.9913306 1.4346968 11.573807 11.397213 -10.291532 3.133977 5.130154 15.627517 -2.9823384 5.08122 -7.188709 -6.1624713 9.345106 14.461756 -14.302927 -10.381759 -1.6032968 7.456378 -12.191845 0.20597476 12.676498 5.4361453 -8.9145565 4.2058764 6.5535717 10.474139 9.0886 17.971807 4.50415 -9.029431 5.127662 0.868522 10.841317 4.960061 6.8541045 6.3460517 -2.0442622 1.8792433 9.80097 12.441956 4.200104 -1.0256213 8.420436 -1.935476 2.8224993 6.4401007 -5.0986233 -2.2969954 -2.7167292 -16.19902 4.0512476 0.5165962 -2.991768 -5.0063696 8.59819 1.1987312 3.5902033 1.0767989 -11.729143 4.196294 -15.505102 -4.9285192 -6.6309595 3.0603914 -4.7631 13.386009 0.55048734 2.359694 -1.1984389 -10.118416 5.072784 4.386492 13.353582 -1.4009724 -5.7672453 -11.120684 -7.6815658 -0.17338347 -2.1137097 0.65266746 -6.402633 2.5045002 1.6787128 4.420155 -8.234249 1.3844181 5.9479146 0.7841812 -3.1329837 2.099899 0.31305274 5.840638 10.073711 -8.534291 -2.6524177 -2.8003054 -7.340552 -3.3967152 -7.580164 -1.7198145 -0.53438103 -2.4444897 2.5505002 -4.8494015 11.747214 -5.179558 -4.8754683 -7.5254893 -2.1662095 14.712782 6.9766045 6.055903 -5.6672716 -0.6369183 4.3099656 -11.648361 -19.568966 -1.5554403 -4.457113 -1.3833251 7.5395017 -3.356264 -10.5786495 -1.6897185 16.796108 10.180404 13.615096 2.428896 18.470589 3.0725405 -3.5438516 -20.907469 6.0626726 -2.5321183 3.8216915 10.493916	Lanosteryl palmitate is a lanosterol ester obtained by formal condensation of the 3-hydroxy group of lanosterol with the carboxy group of hexadecanoic (palmitic) acid.
135505743	0.39004108 3.9679103 -2.2389553 -2.1049805 -1.2900817 -3.6133752 -2.622637 1.2321292 -2.1900947 2.3213425 2.9412575 -2.7777596 1.1476654 3.541505 2.4059181 -1.3320491 3.5838096 1.3779243 -5.3402076 2.9945724 -1.0426136 -3.793087 -0.6368097 -2.3727267 -0.8898163 -0.30399963 -0.84888804 2.8374872 -1.2162232 -3.9107962 -0.54849005 0.5052033 1.5041882 4.0236683 1.7292786 2.4786115 0.24694854 0.8796794 -0.69558537 -0.3396405 -2.8146787 2.656934 3.7167826 -2.5989113 -2.0366752 -0.2688853 4.3422904 -1.5381598 -1.4811522 0.8482206 3.8326523 -0.47229588 1.8192501 2.3243194 -1.8413378 3.3131542 -1.4597527 -0.5118952 -2.0016196 -0.3440718 1.2750012 -1.8755233 -0.50125635 4.079692 -3.5067155 -0.0011546612 0.7253765 1.9465542 -2.1009665 1.4701777 -0.21111193 2.5478363 -4.2505193 -2.1537957 -0.40368134 -2.6331162 -3.073859 4.1632876 4.206141 5.1102467 0.9819871 -2.6619081 0.35022002 2.546261 -0.068588555 -0.946652 0.8387772 -1.312306 5.026261 -1.2770286 -1.0523105 -4.3251944 -1.834648 1.7558899 0.18320526 3.220681 0.05692579 -0.10898911 -4.632755 -0.7603049 0.6804932 -6.124242 -3.4118257 -2.3210955 3.6838236 1.035357 -2.046704 -2.881602 -0.4065975 2.0550508 -1.4169133 -1.5745487 -2.9827142 -2.4726944 4.9148984 -2.9116106 2.3064702 -0.12344401 0.565308 4.6138015 1.2928278 -0.82893604 -3.5042453 -0.5658306 6.0962358 -4.6262975 4.2388253 2.973909 -0.09470679 2.1313024 1.0234253 0.8976263 -6.3997183 0.53432196 6.7245054 2.5024142 -1.3748639 -2.2373624 3.8257654 3.9829292 -2.6720028 0.20373122 -0.66198623 2.4991589 5.710332 -5.5129275 -3.5386634 2.092259 -4.1365476 1.5494854 3.412229 -2.665442 -7.157816 1.709473 -0.20352678 -0.76183605 3.7657285 1.1934721 1.109322 -6.1265545 -0.6268201 -0.44912198 -3.6549973 -0.28098068 0.27851826 -1.7248145 8.902991 3.0409775 -1.158803 -2.91281 -0.5637679 0.3424269 4.443256 -0.42376757 1.2275362 -2.4935937 3.5396187 2.2080112 -3.7335887 1.1045082 3.243994 -2.1085548 -5.247895 -0.98504716 3.336586 0.038447335 -5.0162416 3.1721106 -0.9250763 -0.24425645 7.4255867 0.5355611 0.93047196 -2.8329206 -2.5849478 -1.535331 4.197928 -0.5119356 0.040310297 -1.1031804 1.2926943 -4.0711026 2.2045894 3.5355186 -0.80884516 0.6376992 1.9381075 -1.7164643 3.9772885 2.1290388 1.2947001 5.2051835 1.2653314 0.9374186 5.6803336 1.2991084 -1.8607358 0.8211017 0.73614204 -0.50581044 3.2497437 -5.6093884 -3.673658 -1.5485885 -5.754269 -1.3308713 3.3321664 -0.03461197 0.4466654 -1.3665022 1.6428647 5.102315 0.991588 -2.2080455 -0.44185513 0.88149405 -1.3734603 0.61331755 -0.24261512 -3.2276995 0.99409044 -3.0494215 -3.806253 0.9943924 -1.2135627 -3.2582898 1.5600734 0.92471886 -2.5809479 0.69774806 2.861692 3.8681335 0.52826846 -0.32975635 -1.6532258 1.535567 3.2771356 -3.1031506 1.3695971 -4.499338 -2.18949 -2.7877548 -5.1774535 1.9192555 -3.7618976 -2.1640859 0.5752154 1.3011186 2.3477783 1.8229089 0.888978 0.7501455 0.82249665 7.305738 5.411039 -2.5686095 1.3697896 3.3578863 -2.0863652 -1.5393312 -4.542058 -3.8850613 -1.4428027 3.3682775 1.9664203 -2.6196244 1.2394867 0.48310554 3.8001785 0.18670455 3.9517686 -1.7120838 5.099502 -0.2714648 -0.7234164 -5.608246 1.2065254 -0.18799931 2.9636083 2.725321	4-methylaeruginoic acid is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole-4-carboxylic acid substituted by a 2-hydroxyphenyl group at position 2 and a methyl group at position 4 (the 4S stereoisomer). It is isolated from the culture broth of Streptomyces sp.KCTC9303 and exhibits potent cytotoxic activites against number of tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a monocarboxylic acid, a member of phenols and a member of 1,3-thiazoles.
12310161	5.9325156 7.240116 -0.4485272 -1.2954844 -6.423696 -6.841265 -3.9878023 -2.9248724 4.444316 5.162165 5.2929296 -3.1916492 -2.4978938 8.809775 0.23931114 0.021322027 14.409565 -0.15303631 -9.86994 4.2065797 -1.4865472 -10.911527 -9.20537 1.6573896 -7.4024076 -0.37184292 -1.2791098 9.334178 0.55063796 -2.7800982 2.3914685 -1.1089938 0.22742724 6.823658 10.249394 -1.9876133 -0.94482666 5.4085445 -2.5784643 -1.13985 -6.083872 3.7686312 11.153091 -4.033095 -1.6245375 -4.479893 -0.9794197 -0.9597353 -4.035641 1.4370058 8.037313 -4.4193726 3.4112847 2.4795218 2.47762 11.063749 -3.3759534 7.472142 -1.2173214 -0.77657455 8.760029 -6.690648 -5.4206805 14.867617 -3.2908576 -2.7801926 5.6011114 5.217204 3.0221546 -2.085436 -3.8999703 0.968138 -6.7803698 -1.4092174 4.588512 -2.8115313 -1.6043429 10.885714 4.146882 7.2897186 -3.8288205 -2.912952 0.2849617 9.550222 1.820467 -6.4589014 3.1546023 -3.2122731 9.51734 -3.0966077 3.8236625 -0.0035600662 -5.885139 1.9830521 -6.374456 3.3881555 1.967621 2.0056655 -5.2772317 -2.3751595 5.183166 -8.40238 -9.184555 0.60758257 7.8495145 6.349934 -3.0620277 -6.962748 -3.8909905 7.1017165 -4.613475 4.602225 4.99855 -0.5784231 9.400597 -4.751293 -2.6241193 -3.6557128 8.183479 5.975128 0.8105619 2.1251864 -5.828708 -2.794633 9.319871 -10.654088 8.877527 2.5543387 -3.0269449 7.52314 -1.3220508 0.9215363 -10.350195 4.0868144 14.789158 3.8270335 4.7131143 3.1922047 9.238756 6.8694525 -1.5079306 -2.7350094 2.192319 4.038529 2.9886818 -5.394946 -7.646615 6.1370516 -4.8443623 -3.024057 -3.2403774 0.26427788 -7.023586 3.6125033 4.6727285 0.36355692 5.941145 4.7152834 4.2831507 -3.978118 -5.806183 1.6152314 -3.900915 -2.514867 -8.236419 -0.45835224 14.953343 3.6771939 -7.8819027 -6.3721175 -0.85264695 5.9294367 2.8223593 -2.1855505 -3.4203553 -2.5341802 1.912182 4.9668617 -0.9265398 5.5961614 -5.7063913 3.0940933 -9.254319 -0.9327649 4.1316824 -0.5019583 -6.916468 2.0294409 4.954292 -0.03837922 8.314986 3.515471 2.9179018 -3.8672786 2.6808705 1.3656944 10.322079 -1.197442 2.8776798 3.8649821 1.0888821 0.7774799 3.2045913 10.504097 4.1573977 0.8906747 6.629829 -2.2428524 4.156219 5.073714 2.0755928 -1.326652 -4.633487 -9.594034 3.5987177 2.1083 -0.12370345 -3.7204697 2.6100032 3.8545284 3.7786126 -6.12988 -2.9787974 1.0736301 -2.6563463 -8.570224 -3.2841249 0.060388684 1.6961817 5.7986 0.84708786 1.090864 4.6658387 -1.3608096 1.2372478 3.888615 2.85767 0.24105763 -4.9952364 -9.374176 -2.8464017 -2.681795 -8.690769 2.1074014 -3.829491 -5.372725 -0.6108869 2.9481318 -4.629828 -6.7065825 4.9438024 2.2477653 -4.1197486 2.870659 2.3608108 8.584339 5.399663 -4.235113 1.1920131 -0.21160385 -8.577117 -1.3992474 -2.679587 -0.24037015 -4.6095295 -6.6668844 3.111448 -1.1441079 4.5848455 -3.354003 0.51829433 -0.6701107 -2.4250453 9.602417 5.9465966 1.4078778 -1.2618932 5.056049 -4.607963 -3.3107402 -12.250902 -4.044671 -2.979845 2.5824502 -0.34720188 -5.9039474 -12.057624 -0.80992156 8.68673 2.4237936 5.5993977 -4.0948925 14.931428 4.413157 -3.0480404 -12.2846575 3.986361 -5.2791758 3.663026 7.818814	Gibberellin A6 is a C19-gibberellin, initially identified in Phaseolus coccineus and differing from gibberellin A1 by the conversion of the OH at C-2 (gibbane numbering) into an epoxide across C-2 and C-3. It is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid.
11966179	6.709565 22.320763 4.5846395 -9.457023 8.789725 -26.944485 -3.3857527 18.025604 2.7209334 14.260056 16.501968 -19.05188 -1.5064697 6.900033 4.664859 -9.50928 5.817491 1.5984576 -37.44774 14.179535 -22.843285 -19.97104 -18.12045 -22.866922 -17.196758 10.540438 4.635207 21.269588 -10.023426 -16.233818 0.98117363 -2.466448 2.498319 18.75715 22.006195 10.839686 0.939085 25.917208 -1.5389308 6.858221 -14.156038 -3.3478625 -5.637 -8.487636 -24.384321 -0.46705672 5.597894 2.2735834 -1.9344499 14.432074 23.08261 2.072161 14.551759 13.36682 20.429451 -9.02442 4.443999 -0.9142633 -7.6438794 -15.025096 3.6137183 -18.724926 13.345717 23.278389 -1.4400053 -0.81123275 5.3709226 0.6510794 6.2439213 3.5595345 0.22498932 6.5459414 -23.103542 13.137551 -1.858986 3.5833056 -17.538769 12.491918 6.1394706 7.2077255 -12.716351 -10.203318 -0.17286615 12.693328 3.4336083 -4.0678897 15.071203 8.106022 22.8569 -12.770164 -3.1455188 1.592763 9.688335 2.961052 -5.121022 -0.62864673 14.349449 -3.0040243 8.77115 7.1702704 13.320402 11.796836 -14.593508 -2.9072716 -4.927707 0.35398585 1.6782656 2.3759425 8.520578 26.65616 -20.396519 -1.365269 -16.118622 -3.3279219 14.633642 -4.0133514 -3.5846975 4.6982183 16.321043 18.014174 22.587818 1.5831798 -29.67299 -1.0211353 12.278358 -27.611715 31.798946 20.599813 -4.1567235 22.961681 19.41131 -2.4313273 -20.082596 21.691048 30.107838 -2.0423985 9.659418 2.2704546 34.01869 14.997372 -5.975033 -5.199856 4.35209 19.2055 33.194355 -30.144148 -9.2980385 31.22229 -27.69309 5.4325056 18.094912 0.034957394 -27.151934 6.26894 -10.833661 8.031741 23.602901 26.394634 31.061377 -11.952853 -18.674154 1.9401942 -25.272772 -13.739081 12.484653 -10.251412 33.972374 15.882642 -17.473845 1.6542274 8.574922 17.066221 11.903935 -6.162705 -0.14732243 -6.3503723 31.696394 12.346264 -9.40929 -12.1150465 2.1559756 -2.1967905 -9.56714 -1.0010021 19.604866 4.48154 -3.2186313 -3.9412692 6.664159 3.5820892 16.888903 18.555145 1.2084492 -4.947061 -5.1403737 8.75918 2.962226 0.21360809 0.09774466 -1.3466775 -11.393727 -11.175379 14.098 17.574814 4.399469 -1.2788646 2.6579807 -3.7277482 12.119428 13.863032 3.007652 4.0983605 3.2553706 -1.0681771 0.48718482 11.794547 -10.129335 7.5884647 17.016916 -4.3230615 -5.769557 -5.4974203 -9.77333 10.98919 -26.689667 -9.105743 -9.138213 2.6033127 -2.2101815 2.6554625 -0.39037305 13.650862 -10.005391 -7.84826 0.2131771 1.8521365 23.73663 -3.2225642 -6.1352205 -4.622777 5.4381394 -1.5421579 0.929463 -6.700875 15.210633 0.038136162 2.156285 -10.80631 -6.434572 2.3201823 17.6461 7.8888235 4.416245 2.7772095 -2.5333765 6.427904 7.8644733 -24.504938 -9.151964 -4.1801987 -2.4192502 -12.547796 -4.472002 -5.214665 9.782208 -3.5180566 9.172444 -1.5213914 13.351501 -8.181098 -2.3612573 3.287138 12.373525 -1.4381636 22.997015 11.60694 -6.2709637 -16.072628 4.1634393 -0.3875422 -1.607288 -7.152338 -9.0864725 -0.16243492 17.333025 -8.012736 0.8664042 -6.526104 12.249652 -3.1085792 18.1011 -3.1015022 18.549278 -6.825607 3.8154976 -23.097311 0.59363186 8.0298395 9.01156 10.556166	(S)-3-hydroxypalmitoyl-CoA is a long-chain (3S)-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxypalmitic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an 11,12-saturated fatty acyl-CoA and a long-chain (3S)-hydroxy fatty acyl-CoA. It derives from a palmitoyl-CoA and a (S)-3-hydroxypalmitic acid. It is a conjugate acid of a (S)-3-hydroxypalmitoyl-CoA(4-).
522834	1.5931586 2.015543 -1.7993823 -0.90934473 -1.9306223 -0.07720876 -2.1731982 -0.027948506 -1.1007512 1.258498 2.099106 -1.3507893 0.28313604 1.8302226 -0.16769701 -0.31108743 2.1810207 0.20935664 -1.1913399 1.1880462 -1.0229368 -0.81561106 -2.391469 -1.271472 -1.2670028 -0.062947616 0.19994164 2.77425 0.121471986 -0.8693871 0.5494229 0.32697687 0.9470241 2.1713147 2.2001934 0.68537366 0.37327304 0.21159537 1.3113993 -0.12505448 -1.0698584 1.0511526 1.3583882 -0.9308539 -0.036719218 0.17463332 1.3001975 -1.4378576 -1.4509934 0.4998857 1.8837883 -0.95563644 0.6993617 1.6399394 0.76828384 1.6748838 0.09179601 0.3863428 -1.5216353 -0.21745554 1.4315872 -0.69317734 -0.4795173 1.9461982 -1.391047 0.8237786 0.49368015 1.2121537 -0.021387381 0.4509437 0.46114802 1.2777524 -1.6817063 -2.009886 0.78448224 -0.9436716 -1.1267265 2.1440015 3.360635 1.4326694 -1.2355169 -1.8016249 -0.25348014 2.585558 1.6029596 -1.5786695 0.1058656 -1.2299975 3.9354646 -1.9307894 -0.42253143 -0.81149495 -0.9888557 1.0242314 -1.5881233 2.2554798 -0.02140683 -1.0441157 -0.9475023 -0.49481112 1.1019673 -3.9197888 -2.6087248 -1.4028271 1.3233207 0.08949829 -1.7183096 -1.0350543 -1.0221045 1.7953392 -0.6340356 0.105337195 -0.6261286 -0.65311503 2.1895244 -2.0315635 0.18319428 0.6752473 1.4947686 2.734712 -0.2336549 0.016163468 -0.9353869 -0.73908144 2.2981482 -2.104691 3.8722377 1.248082 0.06985907 2.5173123 1.1479436 1.3418143 -4.8333273 2.2231934 3.8274872 0.83492315 1.227336 0.40842667 3.3082676 3.1311667 -0.49475506 -1.2107248 -0.6008475 2.7185485 -0.26379725 -2.0329268 -1.9694825 2.198123 -1.1131688 0.49455023 -1.2812049 0.15219489 -2.9527638 0.12017225 0.50975204 -2.4394112 1.985908 0.3756846 1.133107 -2.0775785 -1.8062563 0.06700887 -2.8695207 -1.1359208 -0.82432324 -2.1285815 2.054682 1.5281304 -1.1525512 -0.34046447 -1.0051907 -0.30556786 1.6300716 0.04083331 -0.3281451 -0.32274747 -0.46498334 2.2882724 -0.20623101 0.9424301 1.0302968 -0.14527902 -2.031931 0.36903685 1.4996856 -0.5703857 -1.3029922 1.380135 -0.913325 0.10638034 2.6201463 1.2220812 2.0222843 -1.3270535 -1.0842351 -0.21887058 1.503628 -0.764955 0.26950026 0.3647812 1.3911307 -0.78986835 0.64531434 2.06445 -0.1735284 1.7823257 1.1697949 -0.07224521 0.46813464 2.3382885 0.030356541 1.3200172 1.2086738 0.62072986 3.2975163 0.7236374 0.20194125 -1.9656967 -0.90297514 1.430155 1.9952916 -1.5234269 -1.9812227 -0.25981468 -1.1775316 -0.5113434 1.6859375 -1.1983569 -0.088508636 -0.28039998 -1.2607849 0.16278945 0.75432247 -1.2013147 1.3102845 1.968143 -0.353583 0.29004997 0.5357636 -1.0345054 -0.21537209 -1.6136446 -2.4074578 0.6034354 -2.2845216 -1.3186283 2.2737937 1.8606079 -0.9268732 -0.30547792 1.4695997 0.658629 1.6108922 0.22708786 -1.1796806 0.78274643 1.9209899 -1.7372715 1.038376 -2.153879 -2.0346797 -0.66804796 -1.7315574 1.1863593 -3.588547 -0.30364192 -0.60221195 0.2338553 2.0069122 1.1100613 -0.038214624 0.47379258 1.0357326 3.042096 1.7478051 -2.5093217 -0.6560704 -0.2571436 -1.7867538 -1.1841267 -3.2673552 -0.8347078 -0.4384218 0.65153635 0.42314512 -2.6408858 -0.6308053 -0.41722336 1.2754868 -0.25937712 1.6518908 -0.61742157 1.7870662 -0.04703527 -0.19637305 -3.0981162 0.9873419 -0.305721 -0.3216629 1.3810974	2-acetyl-1-pyrroline is a pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions. It has a role as a metabolite, a flavouring agent and a Maillard reaction product. It is a methyl ketone, a pyrroline and an acylimine.
135886615	-0.47454116 4.8893943 -3.9176795 1.9567708 -0.4936186 -1.6775656 -2.2964158 2.6197474 0.67916536 1.2946573 1.295964 -4.408812 0.40236175 5.9844303 -0.8103087 -0.595475 1.4260482 -0.30167264 -8.434037 3.386331 -4.6008754 -2.8374815 -4.4235053 -2.545987 -3.8457234 1.2061336 -1.9677925 2.397414 0.662392 -3.2820392 -0.038209923 -0.4731382 3.3801668 5.776624 5.7941113 1.1492705 -1.2045969 0.9045743 1.4069303 -2.5369444 1.221647 -0.22367314 -1.2320393 -1.7627348 -3.0650632 -0.398389 1.2447188 0.77439654 0.31136164 0.6961121 2.3079922 -2.2716212 0.8465179 2.9603086 0.15656093 -1.0790675 0.7993792 -2.5707393 -3.1362479 -1.6168499 -1.1047641 1.8548458 1.816857 3.017118 -3.1315079 1.0866609 0.14491947 4.770702 -1.1525903 0.30878264 0.7772021 2.0504498 -4.8945346 -3.7355168 -0.90406305 -0.37523153 -3.3798494 5.428038 4.506477 4.858498 -1.9873807 -4.1313486 1.4554024 5.4650617 -0.654152 -0.28056234 2.343476 0.64225835 4.5816216 -3.5061092 -2.3439212 -1.2789323 -0.16230352 0.6940321 -2.7789567 2.526267 0.50141966 -3.307417 -0.9944315 1.2092512 1.0876062 -2.2463515 -4.751721 0.021634363 4.403844 -1.2566797 3.672373 0.37909716 -1.2050096 3.680204 -2.343063 -0.87689984 -2.3470967 -1.9527303 5.728189 -2.2755454 2.2148008 -1.0791565 3.9981217 4.9350367 1.8169876 -0.8857562 -8.049733 -1.9351388 3.5185983 -2.5702991 7.0683036 1.1054702 -0.2515166 4.3940077 4.31085 -1.7772585 -6.6451664 3.2541802 9.073417 0.24513258 2.4709396 -0.4264523 5.5340533 5.5639067 0.9305891 -2.3519623 1.9197547 5.703734 4.820693 0.48227835 -3.8224053 6.6136575 -5.22565 0.12672102 2.9504802 2.0108337 -8.829578 -0.105490245 -1.6953855 -0.9889165 7.848333 2.1283283 0.7600771 -5.3764305 -0.33664608 -0.17275092 -6.846407 -1.0502045 1.6010991 -5.751184 7.1302676 3.769539 -0.7558727 -0.6358247 -2.1303484 -2.5687308 3.703748 -3.485365 3.1537874 -1.3465158 2.7036774 1.1136777 1.8000795 2.0647748 0.30679297 -1.0865666 0.02232007 -2.8812268 6.0583744 -2.888997 -2.2677283 0.91092235 3.1281464 -1.6774418 7.910339 3.5007038 -0.7963251 -1.9390037 -3.4638267 1.9322057 1.1566367 -1.2120038 0.39062303 -1.318057 1.8775584 -5.127119 4.316265 3.2013671 1.4957821 2.1319902 1.0287666 -3.7068734 2.4231348 1.3458457 0.94016445 5.6904364 2.6646354 2.9557378 5.74724 3.0125947 1.4676576 2.1720238 -2.2891262 0.6981298 2.0175362 -9.107148 -2.2017376 -0.4701452 -7.076206 -3.4428995 -0.4192984 -6.234583 0.5897193 -1.4908879 -2.234559 2.9664602 0.35558686 -0.46283102 0.2045304 1.0535192 2.699619 1.0719595 3.6522741 -0.47054774 2.519665 -6.945025 -3.5246131 0.34788194 -0.98224163 -2.1600268 3.6006546 -0.32361704 0.061359584 0.4958206 4.1597366 1.1096214 2.5121992 4.009061 0.033657067 2.954739 2.197796 -7.342217 0.2841753 -2.690254 -2.1070106 -1.4988889 -5.5012527 1.8723717 -3.1581476 -0.39489707 1.5403963 0.59152216 2.822404 1.4042386 -1.3734953 3.128556 0.296457 1.3732673 3.506796 -2.3564997 3.4163888 0.51998997 0.3551884 -2.8452969 -1.8001667 -4.5423994 -1.4950352 1.948179 3.0636313 -4.571086 -2.807941 1.0969846 1.4822962 -1.9110965 0.693951 -2.7578857 5.354117 -1.6002265 0.42815873 -3.2747374 0.7655246 -0.17288896 -0.8558591 1.0611737	2-amino-6-(aminomethyl)-5-methylidene-4-oxo-1,4,5,6,7,8-hexahydropteridin-5-ium is an iminium ion with formula C8H13N6O, that is an intermediate in the biosynthesis of methanopterin by Methanocaldococcus jannaschii. It has a role as a bacterial metabolite.
51351786	-4.579137 37.55267 17.265556 -11.176746 1.551959 -87.37933 6.9749947 6.9842687 47.899784 24.852303 6.015592 -28.166561 -34.63752 33.655994 25.275364 -21.572243 23.917765 -32.36518 -111.893936 43.150883 -27.707088 -66.50069 -52.19502 -31.262693 -47.0647 10.154911 11.705022 43.490173 -0.84219515 -31.33551 6.0851793 -7.4597416 13.415396 39.92745 83.905495 4.872143 -19.321861 49.228607 6.9247537 -0.48185378 -43.050102 11.816046 -10.011988 -5.213269 -23.603588 5.2084537 -1.9671563 29.142302 -5.1572204 88.32595 41.18506 -17.546066 49.665398 13.973504 70.80031 -4.91161 -18.360416 33.35888 -20.179321 -17.253414 21.693867 -39.04 5.378031 36.576458 -26.144592 3.0482562 20.86062 11.265538 6.5415783 -32.879654 7.6829286 24.827906 -53.09526 23.835701 -1.8169904 -23.470074 -77.77985 52.16737 -1.5268295 6.5472727 -42.9413 -29.97795 -23.819174 14.04923 22.483557 -8.485281 43.46399 11.799177 42.186604 -18.379543 -6.1274385 1.5806493 8.648907 11.08107 -9.783129 -20.906965 43.794395 11.488501 7.632272 -14.301498 44.883904 1.0508792 -63.604362 -6.599483 28.674786 21.854143 -2.9839258 2.5808778 14.78039 28.234686 -36.367363 26.240324 4.437986 -9.761054 60.46849 -39.481853 -23.857887 21.276127 50.804527 44.638493 52.912083 16.023613 -46.88781 -8.758438 27.318405 -100.93675 77.548134 45.345123 -51.828674 43.611156 8.910275 12.206107 -59.29673 72.62147 98.42293 17.636297 25.75345 -8.749502 81.43609 63.838146 -41.583065 -0.21662354 12.709113 25.326815 100.317085 -55.534367 -33.01395 74.55326 -67.30944 12.820938 35.09272 17.845581 -56.7177 19.972572 2.8176613 26.157143 81.14649 57.72306 96.7684 -23.0609 -88.051674 9.615341 -41.36495 -12.67683 29.14439 -13.720158 119.135704 40.742744 -53.404793 2.9300404 39.548286 59.548485 32.422577 -9.755012 -20.149694 -2.4543211 68.4399 59.53678 -15.534995 -16.202696 -44.35569 12.3664665 -48.23641 -1.2713125 14.29989 -11.075954 10.721039 -33.193886 14.781167 -1.8106817 27.766214 39.799488 12.817111 23.161196 2.1686628 31.941359 13.726501 4.044655 7.914676 14.441768 -1.8468411 -6.563997 29.729893 63.528046 24.32539 -6.151987 -9.954787 -0.9983008 2.741229 38.52678 1.6836547 -10.175784 -34.50883 -26.618135 -21.273497 31.724325 -6.4105873 2.0842655 32.96563 -27.359694 -13.007541 1.9361181 -8.970026 42.68751 -30.975386 -36.70499 -45.410995 13.212627 18.977047 22.55576 2.1847565 15.311115 7.921819 -1.1835814 -4.4820356 5.6547847 55.34172 -10.439281 -61.46084 -33.37331 -13.923903 -2.8154056 -0.17663047 -15.920071 37.11861 14.335725 4.742061 -30.66421 -12.705717 -0.1457503 16.829607 12.835043 -22.561975 23.913893 29.935526 34.420807 3.8839142 -69.23702 -31.414171 12.760935 -30.626566 -35.320446 8.055058 -6.2744255 14.796285 -12.460964 32.9565 24.440979 44.07068 -12.24494 -1.4104426 2.0739994 11.033251 2.3393471 68.047745 67.835175 -5.4998436 -31.686367 34.894047 26.651587 -2.7696407 -7.346563 -2.8553371 -2.4471126 49.24095 -38.946487 -25.170618 -22.197214 58.9437 20.114912 28.4299 -17.63091 76.718796 -6.1980343 20.838898 -65.9951 -11.249283 -9.297505 36.782375 20.662289	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
439280	-2.4289727 2.7196107 -1.7377034 -1.4778328 1.3718424 -6.3122206 -2.3163083 2.3286798 -2.346038 0.18985292 3.0516577 -5.46521 1.9690377 4.7535896 2.6111915 -0.6468427 1.473579 1.3438474 -8.304742 4.6589994 -4.0767384 -4.0989428 -0.3744815 -4.8461733 0.25618488 0.25979495 -0.45653218 3.7438953 -3.0957727 -2.779359 -1.4985551 -1.6244389 3.4051495 2.0576015 0.75993216 2.846462 0.38768303 2.947787 -0.10960361 2.3555615 -1.2206497 0.59940755 -0.014156282 -2.7805138 -2.1452868 -0.89094174 3.528481 0.05246999 -0.7147924 3.9841406 3.1673198 1.1911485 1.2574877 2.47536 -0.19605488 -1.0316494 -2.3826437 -2.9025486 -2.2261395 -1.5374128 -3.6158855 -1.1603569 1.5457695 1.9227288 -2.9012265 2.0649366 -0.48705053 0.9221728 -1.1239374 1.9583206 1.2693578 3.2199671 -1.5539175 -0.50971353 -2.117662 -0.93903136 -3.4268582 3.3725998 3.2883544 6.459941 0.06277025 -1.5161791 0.14700304 1.5059083 -0.25819105 -0.82274044 1.7647963 0.026233763 4.0368924 -0.9491396 -0.95876896 -1.8402216 -1.4946643 1.137804 0.1120711 1.1207281 -0.23889409 0.09372519 -6.336834 -0.2871449 -0.17164165 -1.495812 -4.8580055 -3.007001 3.0994186 -1.1715205 1.4366393 -2.694294 -0.010921933 0.4552493 -0.6766414 -4.503282 -3.2050636 -0.37646788 4.067282 -3.4910529 4.672739 0.88934743 2.1458097 5.6687117 1.2600288 -0.48102307 -5.416201 -0.39907065 4.846681 -3.9304748 3.685144 5.2032366 0.012920931 1.2919669 6.1649117 0.10020296 -5.6282215 1.2043046 6.917093 2.0716858 -1.8699578 -3.7966344 4.777152 4.307561 -2.6701102 -0.060705364 0.38089567 4.3174934 8.520948 -5.818845 -1.430931 1.2695485 -5.346614 2.595838 5.285306 -1.1834606 -9.682812 1.0232437 -1.2804635 1.242575 5.593203 0.9951861 1.3649876 -4.9921875 -1.7807063 0.9377674 -1.3327392 -4.696717 3.5241947 -5.0515137 7.1293044 2.488705 -0.889304 -2.2122178 -2.5229383 1.1013534 4.1640286 -1.8032743 1.6174979 -2.1038141 4.965998 1.2865107 -3.7009625 -2.9516926 6.6010337 -2.3104157 -4.5891843 -1.3911957 5.6514087 -0.12869897 -4.7740808 1.4443816 0.28801802 1.2061111 7.230247 1.1139053 0.81605434 -2.249909 -4.6621428 1.1831255 2.6323726 -0.36891815 -1.1268039 -3.179151 -0.4780876 -6.9885077 2.4256582 0.14733797 -0.5131455 0.26568305 1.396572 -0.7474185 5.006736 2.8578503 -0.18714957 5.3239317 0.40021446 -0.18434162 4.5405173 0.9267584 -3.300635 2.001394 0.4519835 -2.4180825 -0.246056 -3.0587025 -4.0209603 -0.5026461 -7.3447165 0.16292566 0.7524931 -1.9372056 -0.33458042 -0.8863317 0.7563031 5.7076297 0.25847656 -2.1422322 -1.4002802 0.22260162 0.49342597 0.38650113 0.93273336 -0.84844136 1.8322631 -3.0721607 -2.1097395 -0.31685564 0.67648864 -3.1619031 0.6100562 -0.057266384 -2.2051606 2.606496 2.5058503 4.366031 -0.27784762 1.2783518 -4.6477985 0.30019936 3.605987 -5.921716 1.4353669 -2.720147 -0.4449932 -3.5483992 -3.5214252 1.7725489 -3.9494972 -0.20449749 2.2412987 0.96108836 1.5211954 0.62673897 0.3353827 -0.46491978 0.51304513 7.2351637 7.3004875 -2.4601333 2.704611 2.3832464 -0.8843732 -2.2820582 -4.3716383 -5.3351564 -3.3968077 4.1062546 4.2482986 -4.5326314 2.743213 0.64281684 4.6454105 -1.0569055 4.051021 0.075767815 4.8232737 -2.8324504 0.17001909 -2.4682748 1.2731037 -0.30985764 2.4074004 2.4931998	5-hydroxy-L-tryptophan is the L-enantiomer of 5-hydroxytryptophan. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is a 5-hydroxytryptophan, a hydroxy-L-tryptophan and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a 5-hydroxy-D-tryptophan. It is a tautomer of a 5-hydroxy-L-tryptophan zwitterion.
65523	-0.11789404 2.1422026 -0.1216208 -1.8685598 4.8354917 -2.122881 -2.4075143 3.9381423 -2.3767323 2.380194 1.1364608 -3.4375937 -0.5687476 -2.112108 -2.060733 -0.97636855 -0.7519452 0.66665727 -5.352419 0.3063393 -3.127328 -2.4874861 -2.969496 -6.170769 -0.09227602 4.4805217 0.23948692 2.9036043 -2.1910067 -2.7947938 0.5358858 -1.9411057 0.19871381 2.906777 1.6566318 1.940656 -3.2011824 6.0348835 -1.1226697 3.435041 -1.521476 -4.095612 -1.0801743 0.25137976 -5.292152 0.047279477 -1.2387809 2.1430702 -0.58105683 3.6987677 0.15995246 1.4191973 1.7027819 2.1598258 0.8030101 -3.240107 3.4085722 -0.23477839 0.19772916 -3.8032086 -1.3746619 -1.3000932 4.278439 3.4258285 1.3855962 -0.47782955 0.6302683 0.97606903 -0.73222166 0.6482483 0.36911464 0.7010286 -2.7550242 1.9920295 -0.87437606 -0.35662076 -0.5050959 2.3827665 1.9759939 2.23552 -4.2018147 -1.5267447 -1.4962854 3.993118 1.0718805 -0.44062185 1.0517346 1.675 6.405047 -2.0601318 -0.5155248 2.9308274 0.21537977 0.80261946 -1.238273 -1.0110552 -0.30584288 -1.0736395 2.131452 4.9302664 1.7497205 3.2730932 -1.5803362 0.2584653 -1.6296291 0.78498065 1.925369 0.5721791 2.131218 4.4501677 -3.4372277 0.89091265 -3.7120416 -0.6776335 2.3935323 -2.1792362 0.061816417 0.5733479 0.8172004 4.6436925 3.9332948 1.6710244 -4.9242473 0.3484644 0.16647764 -5.2526865 3.155483 3.1902769 0.7975578 4.051113 5.795123 -3.1716452 -0.40157202 3.2624226 3.0041401 -1.4002455 0.045402765 1.0626943 6.804104 1.4627436 -1.961935 -0.038871564 1.358474 3.4108236 4.1520357 -6.019704 -3.980078 7.200532 -6.4570146 1.5388865 3.135274 1.138322 -0.14514013 1.8418382 -3.5938325 2.0445263 5.8745017 4.120148 5.5787673 -1.12501 -3.632907 -0.57142174 -4.2357354 -3.5454416 4.2639146 -0.90561736 3.389084 3.2195878 -1.6658072 1.7544264 0.7321766 2.1017556 0.15862751 -1.256854 0.13765538 -1.6177151 6.1892214 2.8244498 -7.535657 -7.155622 1.9881982 -0.43475765 -1.6292615 -1.0052053 5.074919 3.4762073 1.0739673 -1.115608 2.4668527 2.9353228 3.4782288 4.872231 -1.7595451 -0.32452923 -2.5644588 1.946023 -0.69680446 3.4711149 2.568274 -0.67988026 -3.3862243 -3.053952 2.478919 2.466393 0.41143596 -2.657189 -0.43148962 1.2481865 -0.5244648 0.5632157 -1.8130057 0.7385895 1.8368227 -3.9120512 0.38090912 0.75374115 -3.5136888 -1.5956812 1.4697839 -0.5789691 -0.18278462 2.0781455 -1.4940162 3.008508 -7.110629 -0.9923065 -3.1644702 0.06432708 -1.7464267 2.1398754 -2.1138504 0.9428221 -3.720686 -1.3727758 0.4436792 2.2241592 5.063917 0.6850767 0.446339 0.99810636 0.098895974 0.16401649 1.6816217 0.83765376 2.8030448 -0.041731328 2.0443184 -1.3684064 -0.66815007 3.0702527 4.2367954 -0.23472711 -0.1614557 1.3359964 -0.8344587 -2.0171156 2.496735 -5.953829 -1.3623061 -1.9252564 1.9168756 -3.1294384 -0.7258213 -1.8453068 3.8437884 -0.67841387 3.0991492 -0.56206757 4.0195518 -1.1261258 -2.8050847 1.0009137 2.237253 0.09983839 2.3465915 2.9217749 -1.6486183 -2.918381 1.5177517 -0.31035176 -1.3393812 -3.4547853 -1.5114259 -2.1159668 5.6492963 -0.86435044 1.1815375 1.30875 2.0963466 0.051711485 4.795523 -0.17794421 2.6119266 0.2849766 1.6211361 -4.6332607 2.1219091 0.66252977 1.1314487 2.7989283	Aminopropylcadaverine is a polyazaalkane that is the 1,4,11-triaza derivative of undecane. It has a role as an Escherichia coli metabolite. It is a polyazaalkane and a triamine. It is a conjugate base of an aminopropylcadaverine(3+).
637516	-1.3883796 3.0797992 -0.761872 -1.4138927 -0.3333185 -3.0373988 -3.5131116 0.5584068 -3.2378616 0.86012226 2.2857697 -2.2522616 0.10258507 2.548054 1.3688712 -0.6172408 -0.44081262 -0.20490591 -3.856079 1.9098976 -2.7380202 -0.37260765 0.08660025 -2.4762697 -0.51324844 -0.63173 -0.898571 2.7851737 -0.46238643 -2.4849038 -0.4202097 -1.4170809 0.060875416 0.9496891 0.5169602 2.373965 1.1193749 0.5799127 -1.1300758 0.3389035 -1.752339 1.2069423 0.87865937 -1.3086859 -1.9342394 -1.3126404 3.1752946 -0.9558789 -0.3746901 1.3177923 3.4022756 0.5340006 0.7328853 0.17923546 -1.5601807 -0.71104264 -0.04068239 -1.5038055 -2.0677009 -0.29302695 -0.65258276 -0.7947701 0.9544328 2.0055509 -0.082298145 1.3301469 -0.5098411 -0.33622777 -1.3249338 0.89755976 -0.6957091 3.04997 -1.5581079 0.29010743 -0.97327405 -0.20851736 -1.4839872 2.7542603 1.4156632 3.2553601 1.0589734 -0.8000532 0.96596086 0.31725797 -1.3779536 -1.8916397 1.9197392 -1.5937368 3.8849425 -0.15038222 -0.8560085 -4.0215044 -0.31909996 0.7983072 0.4362036 1.6734233 -0.9225738 0.5530383 -3.4977326 -0.17418936 -0.83173126 -1.1577921 -1.6700865 -1.6698798 1.6149176 0.22520554 -0.6082775 -0.88066864 0.35169888 -0.06695083 -0.5625013 -3.6996434 -2.739217 -1.2076275 2.228544 -1.5949969 1.3861551 1.2037829 -0.16019863 1.7153821 -0.26384947 0.14637129 -2.3699324 0.041834276 3.0922778 -2.6738782 1.3405899 2.9330606 0.27630237 -0.49191174 2.6338751 0.28258982 -3.440175 0.34549385 1.6298451 0.6563757 -2.1627088 -2.6089144 0.09763232 0.65421027 -1.5559951 0.3634677 -0.32176492 1.5652269 4.905521 -3.134925 -0.07213099 0.17820793 -2.2665284 0.97827345 3.688623 -3.3314676 -5.904718 1.6782923 -0.03279081 -0.31102327 0.65589154 -0.10312086 0.45477533 -3.922572 0.22269942 -0.3739773 -1.1247162 -1.6612651 1.4691193 -0.08959327 4.7064624 1.2050369 -0.466033 -1.4857875 -0.8568309 -0.061424047 2.2746015 -0.1214509 1.1384481 -1.9527513 2.2594242 0.05811452 -3.5041847 -1.5905055 2.9432511 0.028959617 -2.450917 -0.052769408 1.7852237 0.9602035 -3.1094477 1.5846535 -0.6906384 0.41237652 2.6574924 -0.37482473 -0.44638827 -2.2049394 -1.759523 -1.2105736 2.0024192 0.6864812 -0.38760453 -0.058582626 0.7610284 -3.0248857 1.1732421 1.4565125 1.0996825 0.12038727 0.5306477 -1.2639102 2.8220847 0.9663831 0.8317163 2.2283022 -0.0212242 1.3237368 1.1717206 0.9196113 -1.5421714 1.921896 -0.031144269 -1.6976137 1.0693477 -3.4211552 -1.5697769 -1.557506 -4.0162807 0.44935513 2.3632329 -0.2400884 -0.5508255 -0.1916117 1.3927183 4.33071 1.022389 -0.68003845 0.018904626 -0.98457164 -1.7563076 0.050808012 0.08471393 -1.0951211 -0.6300438 -1.4238597 -0.5483563 0.021465506 0.34060442 -0.6936178 0.100973934 -0.45756042 -2.4688668 1.3073096 0.89839584 3.120833 1.7257808 -0.13235739 -1.681755 -0.0489294 1.7603693 -1.220189 0.053535752 -1.4409533 -0.8622366 -0.47814676 -2.6755834 1.3311853 -2.1223416 -0.2771017 -0.70755315 0.44118604 0.9410744 1.5228059 1.3129098 -1.5984024 -0.47960225 2.591659 4.8996763 -1.4271429 1.5247806 2.1117573 -0.00704059 -0.5951404 -3.1440122 -2.9123971 -2.3794353 3.8060393 2.3013756 -0.57310206 1.5231943 0.060318895 2.0756168 -0.21909305 1.1463852 0.9024068 3.077341 -2.6427526 0.29997396 -2.7167902 -0.5094476 0.46169794 0.10410747 1.5975968	(R)-1-phenylethanol is the (R)-enantiomer of 1-phenylethanol. It has a role as an animal metabolite. It is an enantiomer of a (S)-1-phenylethanol.
45281255	-0.65491 13.217936 -0.5365194 1.7242985 1.9608016 -23.848454 1.9490964 6.4720454 12.847066 4.012247 2.9779868 -8.2736 -6.819359 9.959316 2.2186716 -2.9027703 5.607147 -3.8928912 -25.667507 14.341257 -10.24932 -15.234744 -13.51117 -6.331449 -9.515836 1.2930881 -0.016709592 8.778688 -2.2552316 -8.60165 -0.25215745 -0.06971666 5.864069 10.811933 17.258791 3.192919 -0.39294374 9.395336 0.8774738 -1.5021996 -9.119218 8.494758 -2.2070913 -3.7792614 -9.827601 -0.09754855 2.281114 3.9298022 -1.5551709 12.38745 12.95281 -3.6605186 7.6571064 6.212101 14.112384 -2.9553342 -4.51309 2.1045625 -7.9757414 -5.0741916 3.9291344 -5.1987176 5.8652177 8.645887 -8.986645 2.9678218 4.4380774 5.677352 3.895832 -3.6013267 3.9614785 7.486874 -16.12436 4.6002307 -1.0322709 -4.731688 -18.821747 12.117891 2.8872867 6.3109727 -8.723286 -11.490026 -2.7717252 4.6422114 1.6269842 -4.2884893 10.488379 5.2646623 9.909736 -6.573176 -3.2234304 -2.3234344 2.3972611 5.8747044 -6.639127 -1.5848105 11.314357 -1.8810302 2.1229033 -3.2031052 8.826632 2.297296 -15.972304 -1.8291025 7.657398 -0.037438232 0.9752043 -2.4136684 1.9781917 11.641653 -10.726222 -1.2695017 -1.9324677 -1.1023157 16.132805 -7.119171 -0.89392793 2.726553 11.617574 9.039438 10.518055 0.4415979 -19.288416 -3.9519682 9.482241 -17.739717 22.678804 11.230144 -7.8109317 13.319871 5.141099 5.336155 -16.686426 17.302925 26.900785 2.1395833 9.752463 0.022324808 19.022062 16.439377 -1.2614264 -3.5497568 2.836026 8.18147 25.351837 -9.622875 -6.1641083 21.797342 -14.411613 2.3446383 12.621935 2.7781544 -18.052517 1.2756294 -0.8631929 6.607799 20.708046 11.629966 17.723755 -8.453734 -15.62986 0.17553084 -17.965113 -2.2888992 5.504089 -9.264149 31.231197 8.6932335 -13.58918 -3.394172 8.610709 9.69303 11.911209 -4.416541 -1.6459973 -3.2164826 18.678528 10.337257 1.2077632 2.2172742 -6.857423 0.31051305 -10.603161 -1.6887299 6.8699927 -3.5274115 1.0729439 -7.4188595 3.2923203 -4.915744 12.317967 6.163632 6.0744863 1.6259948 -3.4833484 8.448628 5.1820626 -2.2304597 -3.6726162 -0.12066689 -6.1142845 -7.3092914 8.197457 14.447693 7.453922 4.141186 1.4327266 -2.1992226 4.9549007 9.971791 4.132614 0.26612273 -5.292961 2.1952064 -1.1090767 8.600676 -2.3523571 3.1085925 6.9022083 -4.3760543 -4.7792983 -8.38537 -5.514482 7.014804 -7.2149315 -10.99585 -9.619028 0.077367425 2.4069963 -0.00997971 0.015533969 7.31542 0.016420938 2.4497578 -4.76344 -0.040305972 11.494722 -1.7598542 -9.938596 -6.165657 0.6295491 -4.422947 -4.9513383 -2.5327842 7.6553497 -2.4302337 2.663383 -6.4312716 -2.6038198 -2.8751688 8.442411 5.3356805 -1.4777222 5.46064 2.8698108 10.9652405 0.45635432 -17.265583 -4.6686983 2.589428 -5.805005 -4.8996267 -2.0821807 -0.46917465 1.3950179 -5.14311 6.639488 4.1345606 7.0227723 -2.5932424 1.7226516 3.0427723 5.5878386 -2.4863527 16.362705 11.713757 -0.7631409 -9.798933 2.6683147 6.0389123 1.0208879 -7.3705187 -1.9055798 0.89406425 7.932694 -12.387764 -3.618844 -5.3071356 10.06291 0.50693065 5.9995174 -10.388549 17.320414 -5.953703 2.4159567 -13.876037 -5.2773685 -1.7569029 6.927088 6.3745656	UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid is a UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid as the amino sugar component. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-2-acetamido-3-ammonio-2,3-dideoxy-alpha-D-glucuronate(2-).
441773	-3.4091291 2.2318716 -1.1934227 -3.5262487 1.0407368 -8.981989 -6.136967 0.96599436 -1.8263419 0.71323115 8.950355 -9.427076 1.8082947 14.150562 9.828248 1.4149761 5.718775 0.53871405 -13.206535 5.992676 -3.2441556 -6.399437 3.416156 -7.2681065 2.6731308 -0.19076405 -1.0974168 9.217675 -2.845817 -1.1787479 0.21984401 -0.8978887 5.1293983 4.0606866 -0.61997086 4.085467 0.05866071 1.9026849 1.304443 -3.042588 -2.1559973 1.4290204 -0.9187053 -7.9647393 4.038611 -2.8366332 9.199754 -5.305883 3.1490362 9.264256 6.497282 0.072171986 3.1983938 4.3108754 -1.8992336 3.3430445 -8.1319 -3.256669 -3.0931659 -1.5689622 -4.716866 -3.860383 -2.9092593 2.4897947 0.0775974 -3.1523283 1.2279912 1.5215241 -2.2877488 4.9602065 5.329242 -1.0821065 -0.44744235 1.4951919 -3.5991988 -4.648163 -8.117416 12.080848 9.622575 7.68595 1.6617366 -5.0121536 -0.5389295 -0.6910562 1.6697196 -1.7184501 -1.1340737 -4.190775 12.006314 -4.164874 -1.1001352 -8.539398 -0.063347384 -0.67757154 3.623536 2.1722953 2.144442 1.0238135 -6.0300074 0.94664943 1.6546135 -8.724751 -9.059684 -3.3957422 6.137808 1.5066637 -1.1851838 -4.5955157 3.7480996 -2.878924 -5.826405 -2.3695264 -3.4306188 -0.6937307 9.578428 -5.3897843 2.0188265 -1.257348 2.6531072 7.5668883 5.3193 0.0013708881 -5.945449 -2.2805455 9.238638 -7.7235994 4.18864 7.2606196 -6.2604012 1.2512769 1.7416258 1.5857605 -9.402012 -1.700826 11.859775 7.2087636 -2.7363997 -5.6950164 5.1106253 7.972793 -4.6379128 -2.0872526 -2.760512 4.4830747 11.909944 -8.757878 -1.558736 -0.33857208 -6.9062715 1.8728633 9.995614 -3.2758412 -15.676232 3.7165225 -4.2370443 5.2616863 7.101598 0.9123976 -1.2694256 -8.975579 -3.024014 0.6183274 -0.69459593 -3.3487482 10.583691 -3.5084207 11.514527 4.636256 -1.1003892 -5.3869195 0.13367747 3.0557156 7.576216 -2.8009927 2.9402966 -0.6792836 5.141349 0.9784806 -5.1481123 3.4201107 4.5449576 -2.86759 -10.157344 -4.2031693 4.9149666 -2.6066768 -6.2521796 3.1968076 -0.78749526 2.74955 4.822781 -1.4320313 1.4584365 0.5128453 -8.194979 -0.6283115 4.4631896 -3.571301 -1.7280765 -3.058125 3.4910185 -9.13234 3.4440272 1.5250033 -1.1921687 -1.1474531 -2.5491939 -1.1567826 5.820996 2.4788547 -2.2316566 7.501379 -0.08908127 -0.48867172 4.2514324 0.6035259 -1.4348164 5.9296846 -0.36093116 -4.4567533 3.0134356 -8.901679 -5.610279 -1.5942397 -6.1622605 -1.7909952 7.828814 -3.450887 1.2805032 -5.9172683 4.857486 10.23386 2.9688096 -2.4070125 -4.7196565 -0.4626678 -3.6544847 2.1404781 -0.31211218 -3.0991147 1.0975589 -6.367035 -4.8378754 0.09721701 2.7337573 -1.4300243 2.4769166 -1.3371724 -2.1297483 2.297901 -0.3151029 6.8645334 4.243109 2.4385128 -4.144008 -0.8219762 2.1639676 -6.7895093 1.6050739 -6.182903 -0.68137395 -5.9412603 -5.548568 4.757005 -8.4261265 0.35493457 -0.84991664 1.209594 0.08609628 5.9859986 3.7862382 -3.9698603 -1.1681505 12.583695 9.567706 -2.702275 4.985473 6.627766 3.98876 -0.018560484 -9.070494 -7.5223765 -5.4805818 6.9123254 7.1435156 -5.8773904 5.365114 -0.8311967 7.342598 1.492494 0.29782474 1.06209 7.0193 -2.3491964 2.8144143 -4.16257 3.1374118 -4.0057154 3.212341 3.9274232	Peonidin is an anthocyanidin cation that is flavylium bearing four hydroxy substituents at positions 3, 4', 5 and 7 as well as a methoxy substituent at position 3'. It has a role as an antineoplastic agent, an antioxidant, an apoptosis inducer and a metabolite. It is a conjugate acid of a peonidin(1-).
16956	3.2217627 9.3651905 -5.7242255 -3.2895448 4.6918445 -6.7279954 -12.598455 4.478702 -15.25674 14.375445 13.247945 -11.945367 4.151266 9.057782 9.23195 -8.784818 2.2884684 0.93019944 -13.573976 5.3004117 -9.117476 -6.288757 -0.099922925 -7.965887 2.7933998 2.8675168 -4.5422287 8.734985 -0.76976675 -15.92445 -0.2324242 -3.5331397 -4.0687776 7.045147 3.4084353 5.6928887 -0.58457947 11.756647 2.4327936 -0.3506502 -3.140226 -0.3607625 1.3003042 -10.424197 -0.008236162 -0.37231553 9.137869 -7.437155 -3.6004562 7.185932 14.097372 -1.5626848 10.3829365 8.138493 0.6905923 -2.973327 -1.2336069 -10.172382 -7.871185 0.42659885 5.6200967 -6.7164607 -0.9467044 4.9783807 2.0087306 5.1621494 2.409677 -3.201429 -3.2152267 3.775794 -1.9124578 -6.046273 -7.299546 4.0841737 -2.5661838 -2.924002 -0.49248993 6.156148 11.707812 4.142501 4.9291234 -3.0694401 0.18710981 3.3053508 1.7608701 -3.3477528 5.765561 -0.7729218 11.633546 -1.812837 2.9152427 -1.5736204 0.18963005 -2.6504953 2.5575385 4.209446 1.5321546 -0.6065627 -1.7745626 0.6573278 -7.5581455 -6.810911 -6.256112 -0.39022887 0.39655685 3.9901206 3.8093498 -6.7779484 -0.16432329 7.5087886 -11.404518 -2.5555556 -12.685553 -4.286015 6.1570907 1.8452913 4.0756335 7.6861663 -0.23766053 9.475215 9.519875 -4.919269 -4.4551764 -2.5582967 14.42579 -13.578572 9.772568 10.267954 2.3175046 9.628088 15.119017 -3.012939 -13.265794 6.631412 6.1993904 7.705155 -0.10553184 -5.980838 3.1184351 5.029109 -6.850667 1.7191164 -1.8883705 0.28911957 10.866778 -8.464186 0.2626031 0.9527752 -7.1667385 3.2680354 8.890049 -12.3372345 -16.734526 4.558448 -5.984745 -5.817622 4.995846 0.8748677 5.860119 -6.460535 -1.9774687 -1.2630241 -9.819137 -3.1915338 14.390259 -0.6032216 11.555591 10.76607 -10.651282 0.07346861 6.688787 5.2436023 7.184987 4.8301215 5.2404137 -5.588958 12.425411 3.7935476 -13.207956 -1.9282341 9.5412855 6.961159 -10.32544 -5.1345606 5.896095 0.8470902 -15.681092 11.496887 -1.8293159 1.7849596 6.4569106 1.3615134 -3.132112 2.1559963 -3.9816368 -5.7999225 7.360243 4.483766 1.090689 3.7325094 0.17503002 -17.892546 -1.4899355 3.3432157 1.1267037 2.203764 3.1926785 -3.104268 4.2958145 5.5720377 -9.282799 15.570435 11.4739485 -1.2139966 9.300104 1.5050275 -4.3968053 2.7077577 -0.8343042 -7.977483 0.4887744 -11.954238 -11.127848 -2.1226811 -11.230601 2.168973 9.796975 -4.4876103 8.003745 -5.3189144 6.5788116 13.840101 3.927424 -9.491013 1.2677222 5.677328 -1.4817944 -0.98384815 2.211232 -4.628909 -0.35798645 -2.1818628 -0.49953657 3.1038613 -8.496624 -5.4201336 10.54699 -0.38104433 -10.174412 5.0336995 3.7280495 7.4120293 9.087466 1.0799294 -3.129522 -2.4762063 6.2963676 -0.27272812 -1.6673092 -12.598012 2.669581 -1.1497216 -10.305328 2.1132083 -4.2740955 1.4465315 -1.1747487 -2.888742 5.375535 10.401709 2.3287632 -4.9121265 3.3391376 7.070586 13.484863 -8.9879465 2.475224 9.216524 9.2219305 -2.901024 -10.476897 -8.347087 -1.8553265 13.567828 8.985097 1.6084117 9.538712 -4.7246704 3.8904684 2.5530155 1.2112521 7.3802276 9.478518 -4.4119945 6.4437256 -7.2315187 7.2501698 4.315191 0.34837466 7.527461	Ethyl violet cation is an iminium ion that is the cationic component of the histological dye 'ethyl violet'. It has a role as a fluorochrome and a histological dye.
62825	1.066769 1.974932 1.0984489 -6.2910843 1.0762992 -3.3567224 -1.2188184 4.1774917 -4.117657 2.5836077 3.2031026 -8.435724 -0.41667938 -1.4437596 -1.6958317 -3.0405884 -2.4843152 2.8290217 -6.3902845 -0.6081541 -5.322797 -2.7130346 -0.9676079 -10.672894 -2.0044897 5.915827 0.35976362 7.4676657 -4.4825125 -3.6359506 1.7006336 -3.7866623 -1.5557203 4.5540657 6.3290963 4.533575 -5.179933 10.611392 -3.4642463 5.2299047 -1.5561609 -7.855516 -0.56147 -1.6035002 -8.37244 -0.65731883 -1.6992105 2.890863 0.6106329 6.27864 4.7086377 2.462406 4.2110143 3.8991277 2.9174964 -6.10245 1.9420434 -1.1797954 0.587196 -3.250719 -2.6914551 -9.032895 1.8148543 10.251847 4.6780443 0.23746224 -0.2265894 -0.1700525 1.2264159 -2.40837 -0.943157 -0.804411 -3.9808764 4.3512125 -2.0009027 -0.41411516 -0.5012263 5.5778723 1.0998065 1.383045 -5.2819963 -0.32742077 -0.29010093 5.194327 2.0346844 -0.5672069 3.242011 1.8597008 10.552827 -4.7143493 0.98645747 4.7971025 4.247245 -1.8845823 0.54819214 -0.27751026 -0.017002193 1.0521895 3.193451 7.0085125 4.0009737 3.9422603 -3.8748353 0.055400692 -6.2471685 4.2981963 0.9424988 2.7327726 2.8863149 6.958794 -4.1002 4.0244527 -6.440354 -1.6027555 1.1224831 -1.8022414 -0.5905515 3.2636068 3.9436398 8.712116 8.733204 4.591492 -6.1172132 0.848786 1.5912745 -11.085898 5.639007 8.3525505 0.6218943 3.5782814 10.159961 -6.556092 -3.6360528 2.9782948 4.342567 -2.2555363 3.7319837 2.9762328 11.18378 -1.0356965 -7.1191597 1.2526808 0.08470031 4.008498 8.238369 -11.996184 -4.9536047 8.383473 -6.7114844 1.1379765 2.54352 -1.3017883 -5.494625 3.4893332 -4.1687455 2.187211 3.9228218 7.9969554 11.0415125 -0.12943482 -6.563531 1.4514034 -4.684155 -6.5798893 5.2344303 1.6715592 4.60158 7.2921715 -2.9441528 5.1580453 2.4375823 7.260874 -1.4851161 0.68466103 -2.713594 -2.13845 9.657883 4.7862635 -11.37991 -11.810666 1.0123473 0.96780026 -3.199711 1.2619569 5.5304265 3.8085194 -1.0853435 1.4211458 4.057317 8.113105 2.1794908 10.046414 -3.2029417 -0.49224746 -0.37842405 1.0414312 0.28604215 5.8610897 4.5245867 1.7676939 -4.978212 -0.5560819 3.051374 4.0598087 1.3211212 -6.75866 0.994193 -0.1231564 0.06282297 0.24913935 -2.7169623 -1.609488 2.6393912 -7.4824853 -0.9068127 -1.063811 -5.770268 -0.06449212 6.3553314 -3.3069425 -3.1469429 3.3135982 -3.888303 3.3292909 -14.350582 1.2950654 -3.8194244 0.81266314 -5.498376 6.5026174 -0.08132606 1.7796795 -5.0848246 -3.096751 1.0069984 -0.37212119 8.216341 0.7258611 -2.7929657 1.3655527 -2.1738627 -2.2676513 3.132136 -2.0056007 3.3770747 3.7884734 1.8094001 -2.263986 -3.6144433 5.011006 4.77454 -1.1432207 -0.79452425 2.3808982 1.0189223 -2.934889 3.9723988 -5.8486433 -5.8682094 -2.2416525 0.5649259 -4.1973104 -0.831814 -2.2646153 4.778137 0.534146 1.4370198 -5.179326 5.7345724 -2.071548 -4.066188 -4.2536335 0.039149553 1.8003415 1.7410601 8.382801 -2.0022194 -2.7329886 5.437202 -4.135954 -5.3436246 -0.99718153 -2.8835318 -2.010276 7.5191264 2.302821 0.14433661 0.3415822 5.3731775 5.1101565 6.1692824 2.5745459 4.6295986 -1.1092029 1.6695912 -7.1594405 3.9875298 -0.49742243 2.9999712 4.4458413	16-methylheptadecan-1-ol is a long-chain primary fatty alcohol that is heptadecan-1-ol substituted by a hydroxy group at position 1 and a methyl group at position 16. It derives from a heptadecan-1-ol. It derives from a hydride of a heptadecane.
5281744	3.9030187 9.311899 -3.624928 -1.2888227 -5.2883425 -5.3015504 -9.525751 0.6624296 2.153018 5.654121 4.6149926 -5.387506 -1.2151163 14.270176 -0.4686097 -0.16303374 11.146986 1.8181913 -8.003238 5.0750027 -2.788525 -5.490415 -11.355607 -1.6148221 -6.921717 -2.3365362 -0.57989615 11.9025755 -0.29208422 -1.7040831 2.3903472 -3.672352 0.8200759 4.64805 8.735572 -0.7535467 1.4958749 4.0751057 -3.8540666 -2.8338823 -3.410544 0.8715809 8.785757 -0.8780719 -0.88599306 -6.2273335 2.0756235 -3.904861 -1.0704297 -0.33793992 7.733815 -4.083253 4.1068163 2.0087707 -1.5967762 4.6526713 -3.5485997 1.9250484 -1.6332749 -0.8534773 5.6796365 -4.5645947 -6.062335 10.565625 0.23316431 -0.94504154 3.398529 3.527332 1.814283 0.35280076 -0.81603575 -1.0660787 0.07083169 -1.2845443 4.846623 -2.8152187 -2.5789003 13.587723 7.0915003 5.2786245 -2.6303089 -3.7477615 4.038623 8.212758 1.2040555 -6.4267607 4.516764 -4.4453454 14.201364 -8.067164 -0.05394701 -0.032069147 -1.5496075 -1.2370051 -8.310962 3.5252488 -0.9787378 0.7408695 -3.3280354 -0.062972926 2.8258326 -7.8893695 -10.41987 -1.1322821 5.206327 5.187367 -0.99958706 -3.8194187 -1.8280526 4.5840297 -2.962702 1.5995963 1.5790838 -2.1046002 9.540149 -4.3913655 -5.0297184 -2.5693295 8.46819 5.773494 1.065375 0.80400336 -5.2500615 -0.46641082 6.178469 -10.535422 8.085739 3.973366 -1.8813415 7.634594 1.3370101 -0.24911237 -9.963967 1.670579 14.417104 3.056595 6.2028003 3.2801442 6.256019 6.9042854 -0.17937303 -0.9914578 2.4665754 5.047401 3.1765604 -3.7044618 -4.843314 6.819751 -6.5068626 -2.3259804 -0.30034176 -1.5090748 -10.2899065 3.0455248 2.0818186 -1.2902192 4.9457703 4.997538 3.5489872 -3.3117478 -5.4283 2.6435912 -5.6571226 -4.5116625 -3.596544 -2.454713 11.840966 2.4409678 -4.4874644 -4.3836064 -2.0242522 2.879908 5.3728933 -2.780827 -2.2026145 -0.73021805 1.0632492 4.7942257 0.15157598 7.2463636 -1.9945202 3.4166267 -7.675325 -3.780589 4.3300924 -2.746657 -3.9582975 2.2154384 3.534713 1.3287972 7.4070163 3.2813334 2.0383742 -1.5540128 -1.6254933 3.149056 7.358081 -2.3556833 2.774546 5.11114 3.474307 -3.5590637 2.4709444 7.0324283 4.72505 2.5673487 3.3483624 -5.973822 4.035291 4.442263 4.0677505 0.21034619 -0.32627147 -6.370004 1.678817 1.2523928 2.5662072 -5.2969956 -2.0404649 1.0192403 4.7837176 -5.989041 -1.7608323 -0.5629065 -3.4073486 -6.1482534 -0.91187096 -4.2808695 0.5232473 0.5734216 0.9473236 -1.9753699 9.275229 -1.694569 3.320784 2.201772 0.43939286 1.0906026 -1.9577396 -6.7474604 -3.3962343 -9.156153 -9.291213 0.5946674 -1.5815701 -3.4874375 1.3496526 3.1173565 -4.606732 -4.508022 7.3507743 5.8465652 0.9015312 2.4628603 0.64360017 3.0930166 6.167068 -5.033671 -1.6549175 -3.5544355 -4.837396 -3.2507133 -4.5309496 -0.4070552 -7.8840265 -3.5662572 0.6147124 -0.8287055 2.911303 0.96767926 -0.7141678 -1.2514552 -2.0178685 7.707761 5.2913694 -2.0187051 0.27428302 4.118677 -4.5630155 -4.987411 -14.985971 -1.3956268 -6.081667 4.1204615 1.88994 -6.3394976 -9.334617 -0.75314265 6.453168 2.2000875 1.3175575 -0.08882505 12.988254 1.3166152 1.6479315 -9.7229185 4.046252 -4.1741505 0.6017905 7.708227	Riddelliine is a macrodiolide that is 13,19-didehydrosenecionan bearing two additional hydroxy substituents at positions 12 and 18 as well as two additional oxo groups at positions 11 and 16. It has a role as a genotoxin, a mutagen and a carcinogenic agent. It is a pyrrolizine alkaloid, an organic heterotricyclic compound, an olefinic compound and a macrodiolide. It derives from a senecionan.
3840	-0.88406837 2.0615773 0.008057687 -2.3418965 -0.34138685 -2.692582 -2.9903133 1.9898739 0.10078615 1.515118 3.0422845 -3.3877704 0.05917052 4.7878704 2.3770187 -1.320935 2.5090754 0.16540252 -6.355182 2.4137669 -1.897515 -3.938806 -1.6332108 -2.5890532 0.114093915 0.042311646 -0.043738037 3.5131598 -1.7085812 -1.9822006 0.10724299 -0.6932174 1.8614857 1.6858375 1.5861905 2.1346312 0.46735227 2.2241185 -0.117097005 -0.31461108 -1.0187013 -0.16495824 0.014323205 -2.6531913 0.7562641 -0.9323436 3.294599 -1.4043279 -0.02544789 4.2998424 3.3427787 -0.0021239817 2.1544147 1.6401335 -0.19466281 0.82305074 -2.380139 -2.133609 -1.5186261 -0.29949772 -1.0474672 -2.3673642 -0.35981205 0.90733874 -0.5030189 0.18335152 1.0449892 1.2129675 -0.15847111 1.5375258 0.9099831 -0.3313771 -0.067936525 0.5509111 -1.5898179 -1.916631 -2.937616 4.902077 2.1599898 2.7099879 -0.2895815 -2.3418791 0.9811283 -0.40760475 0.9989374 0.04860899 1.1904489 -0.036510788 4.417659 -2.2272959 -1.2212696 -2.0091364 0.26615244 -0.26046944 0.6284447 0.09700834 0.8699841 1.5123113 -1.5409501 -0.00891573 -0.3842338 -3.1162882 -3.5680273 -1.2927144 2.2043405 0.41217878 0.44545144 -1.4110641 1.4309423 -1.1736699 -1.8699809 -0.56601125 -1.1925569 -0.85551655 3.4720635 -2.2304413 0.029091746 -0.9246435 1.2076515 3.7335196 2.4849973 0.041776627 -3.0516965 -1.4132091 2.4274924 -3.4392588 2.4236557 2.3809366 -1.400764 1.6059986 1.7452425 0.838083 -2.6416352 0.9786891 5.533813 2.6516683 0.36804816 -1.3735216 3.0092363 4.281143 -2.1261287 -0.5858523 -0.44815 2.7258453 4.8611493 -3.7605665 -0.5199417 1.387585 -3.6555529 0.028979613 3.936638 -0.6086014 -6.0459323 0.79040146 -1.5839555 0.77710027 4.003365 1.1818699 0.9351962 -3.4372263 -1.9225738 1.011171 -1.1185443 -2.2995815 3.9392703 -1.4727626 5.6747317 1.737301 -1.4233245 -1.3129845 0.3793406 1.1244752 3.1504898 -1.4188287 -0.42504442 -0.75359845 2.7644622 1.4837024 -1.7475939 1.3923707 1.2045385 -1.5024246 -4.7097197 -1.0365331 1.0581614 -1.1488007 -0.9024478 1.5825815 -0.097247176 0.3233443 2.2610006 0.3437323 0.31286448 1.0905342 -2.5420418 -0.0218409 1.7663907 -0.4691579 -0.94320136 -0.7614287 -0.96889746 -3.7868402 0.768066 3.0627499 -0.9614383 -0.09178012 -0.12390296 -0.6329076 1.9913357 1.5926974 -0.07927577 2.4038866 0.593184 -0.8922364 1.0685027 0.38752326 -0.96345365 2.3860843 -0.28483564 -1.6963493 0.109520905 -3.204813 -2.4554307 0.047412977 -2.4304256 -1.0498576 3.2931848 -1.0247886 0.568508 -2.697662 0.95988685 2.9413633 1.5423659 -1.0263733 -2.0550325 -0.7781538 -0.59044015 1.1946211 0.021797404 -1.538452 0.04059083 -2.9185526 -3.302004 -0.12371818 2.1542728 -0.6834986 1.089816 0.67275906 -1.0372243 0.64773625 1.5409479 2.561882 0.6998306 0.07194365 -1.5531645 -0.7997848 1.3633584 -3.6881325 -0.081623435 -2.3791904 -0.5726524 -2.835095 -1.1781456 2.4994488 -2.8801565 -0.051513985 -0.49441102 0.4774761 0.17377056 2.369729 1.0203722 -0.52456117 -0.17417052 3.4288545 4.3204412 0.15772815 1.7483404 1.4140251 1.1047713 0.24322028 -3.8260992 -2.023464 -1.6359515 2.3906627 3.342387 -2.677079 0.44671205 0.2138962 4.3537526 1.6811278 0.21410629 0.5738645 3.7735643 0.0048077106 1.4391563 -2.5900571 1.5316681 -1.2794154 0.9138824 2.6662967	Kojic acid is a pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae. It has a role as a NF-kappaB inhibitor, an Aspergillus metabolite, a skin lightening agent, an EC 1.10.3.1 (catechol oxidase) inhibitor, an EC 1.10.3.2 (laccase) inhibitor, an EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor and an EC 1.4.3.3 (D-amino-acid oxidase) inhibitor. It is an enol, a primary alcohol and a member of 4-pyranones. It derives from a hydride of a 4H-pyran.
69417	1.6531222 3.1410732 0.48710346 -5.746427 1.327915 -4.833822 -1.2475023 5.4423704 -4.7386274 2.6129713 3.9833188 -8.5225115 0.9927 -2.9450202 -2.015148 -3.1682894 -2.033095 3.9147632 -8.231968 -0.025793027 -5.5159507 -4.4934235 0.18318021 -11.714875 -2.2042418 6.526773 0.91793436 6.143329 -5.1438193 -4.432443 0.8629515 -4.1889367 -0.17158847 5.4004874 5.064468 5.667444 -4.6913915 11.430231 -2.1640866 7.4122205 -2.5898461 -7.2556934 -0.50287575 -1.6083895 -8.486851 0.08248646 -2.478423 2.911231 -0.8432343 6.1712976 5.7591248 3.6270266 4.1562915 5.1741595 4.3203077 -5.396971 1.67413 -0.72946554 1.2051606 -2.5186846 -2.0835786 -9.714276 1.8545693 10.915048 4.664541 1.1943945 -0.12671898 -1.0834343 1.8928747 -1.2924361 0.26652318 -1.3822927 -3.860629 4.9341483 -1.9893696 -0.044160113 -0.5727569 4.443052 0.9785069 1.3000716 -6.4342036 -2.0177042 0.71042776 5.908742 2.203884 -1.7728207 2.621143 2.9681106 10.332103 -4.082479 2.4614046 4.899641 4.105559 -0.54710925 1.0871032 -0.08450186 0.73457986 -0.64464897 3.1407838 6.469168 4.7893696 4.2616467 -4.6852603 -1.619543 -6.6542687 4.267948 0.05118838 2.9254146 2.4653027 7.285307 -4.0061674 4.201471 -6.3002663 -1.0932226 0.95844233 -1.6256895 -0.692994 3.9992468 5.450615 8.480717 8.991524 4.0830736 -6.8650856 -1.1173756 2.4760954 -10.769714 5.9327545 9.373322 0.47522083 3.8618562 10.073607 -4.902659 -4.06192 3.6225638 6.2715025 -1.8948114 3.467053 2.3947396 12.288839 -1.5141145 -6.1135826 1.3724027 0.26676422 4.8303294 9.996654 -13.046249 -4.7651 8.390881 -5.9789357 1.7984818 2.41986 -0.68457603 -6.0996017 2.9435854 -3.833963 3.2670245 6.3060393 8.549397 11.466143 0.21540365 -8.071332 2.0112827 -4.607906 -6.368854 5.8292108 0.8118403 6.2249813 7.4942193 -3.8691368 5.5753765 2.8021588 8.378363 -0.8393947 0.649283 -2.4338787 -0.83696723 12.438814 5.4358883 -11.371294 -12.313165 1.6501132 0.26185107 -5.3716445 1.7940409 6.8573046 4.3204722 -2.292529 0.16040409 5.3207655 7.96022 2.7282667 10.836583 -2.3274662 -1.3184273 -0.6427437 1.5174646 0.6527701 5.9392548 4.190938 0.61104846 -6.1499987 -0.36867908 2.7908254 2.9164293 1.1719884 -6.8640947 0.99475706 0.4258797 0.93165946 1.2763586 -2.4145026 -0.890774 4.282949 -7.136377 1.0195999 -0.8014512 -7.41966 -1.8537761 7.641342 -3.7188864 -3.4802332 5.111075 -4.5010853 4.442821 -15.638564 1.6029679 -4.90447 1.113357 -6.0363674 7.024822 -0.039142266 2.2481456 -5.030012 -3.4316344 0.8107655 -0.033103094 8.682271 0.536115 -3.897138 0.8482228 -1.3938721 -2.5960808 2.9200807 -1.4025142 3.3643284 2.2656727 1.9545158 -2.8296592 -4.240921 5.6269245 5.475529 -0.5014416 -1.7046064 3.1244407 0.26375875 -2.5946927 5.091155 -6.56042 -5.3771954 -2.7439334 0.9885032 -5.1355104 -0.815337 -3.90647 4.0782423 0.17882803 1.7006798 -5.952974 6.8781238 -3.1947393 -3.7449033 -3.5286202 0.5502989 2.5715141 1.3946488 8.534686 -4.0737348 -3.7612596 5.6036363 -3.9133859 -5.199419 -1.2578472 -2.0448334 -1.5479877 7.9760633 2.7050383 1.24134 -0.24953502 5.5733128 4.8929324 7.534134 1.1555767 5.478748 -1.0872428 1.8044488 -7.2229004 4.614166 -1.0302441 4.597271 4.490097	2-hydroxyoctadecanoic acid is a long-chain fatty acid that is stearic (octadecanoic) acid substituted at position 2 by a hydroxy group. It has a role as a human metabolite. It is a 2-hydroxy fatty acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 2-hydroxyoctadecanoate.
71306327	-5.1677136 10.049184 -4.3318477 -5.275516 6.3645887 -22.915209 -10.812254 6.1252837 -8.4869795 6.2244177 14.521543 -18.847912 3.5429227 23.202532 17.27403 3.2567744 9.291781 0.30078632 -25.552061 11.715032 -9.660685 -13.976669 -0.034405336 -17.772245 4.75383 4.7566314 0.007726632 18.555119 -4.5837502 -4.016628 0.5887501 -6.2422366 10.250967 10.363597 -1.1739272 4.9022684 4.5778775 5.0787826 -2.1821387 -5.557933 -9.987038 6.599639 3.7840908 -12.80545 3.5809016 -11.424337 18.63065 -9.361782 2.9442036 18.13098 13.996111 -0.39973208 8.394997 4.607626 -0.80757755 5.013206 -19.68379 -8.364796 -7.2604756 -1.7933381 -9.726299 -3.0564806 -5.731371 4.14463 1.0479848 -5.9342146 2.8668807 3.738378 -4.5751486 6.5512996 6.3847766 5.4590015 1.0652965 5.177277 -3.3317616 -11.758551 -19.496527 23.141504 19.361889 11.823396 7.4895296 -9.349549 0.3470735 -3.5711904 -0.2182574 -5.5792336 2.1722472 -8.918167 23.635593 -8.336044 -0.65201354 -19.159498 -3.5841153 0.60971904 0.63841283 1.6461903 4.046384 2.7116022 -15.613809 -2.512386 0.78131247 -17.566027 -20.668161 -3.6441538 19.60372 4.676955 -4.407573 -11.83564 7.635794 -1.8613337 -11.150059 -6.813608 -3.7854307 -4.2879796 20.635944 -14.29043 7.091426 -4.9240613 4.866388 15.438657 7.3101287 0.85951316 -13.00438 -6.427018 23.314127 -19.751348 10.920396 17.449476 -7.5718193 4.6878986 5.21418 3.3419983 -18.453556 -2.3343518 23.407028 14.854887 -4.089006 -9.860306 7.2937913 15.080218 -6.64427 -2.908537 -0.31053936 12.0334425 26.973425 -16.592466 -2.074168 0.7936839 -20.363869 5.3932877 23.379946 -8.924435 -33.680958 5.431435 -7.4592667 6.4662776 16.891085 0.05659762 -1.8739889 -22.296347 -7.674983 -0.7502281 -3.4243119 -7.7542944 15.575911 -4.494977 28.394289 9.923891 -8.466962 -16.82933 -5.140902 1.9536989 18.894102 -5.0775743 6.216813 -7.0508103 7.848423 2.685524 -10.690423 11.232878 10.821791 -1.5945429 -24.997845 -9.912388 10.513432 -4.242732 -12.425245 -1.2698399 -2.7317529 4.6373925 13.424838 -5.967725 0.8353841 1.7284424 -17.818892 -2.3952026 12.217601 -5.377929 -4.1971207 -2.5594292 9.669198 -24.153925 6.857262 8.353844 3.5262306 -3.6838098 -4.7177835 -6.070418 14.163641 8.08351 -1.3663454 14.091389 0.61166453 -6.6317735 8.125374 6.259992 -1.8917886 8.002428 -1.5550956 -12.535826 7.737998 -25.591755 -14.503643 -5.727573 -16.162191 -6.380356 11.515388 -6.155158 -0.44612592 -9.04339 13.396013 23.503191 9.141518 -2.9551702 -11.262463 0.53367424 -8.770286 4.7446465 0.41591004 -9.966694 0.0048600063 -13.982444 -11.71681 2.508998 3.2078297 -5.87068 4.1532984 -2.460838 -6.418152 2.4859123 5.501513 22.045843 2.8483407 5.3805127 -9.013369 0.2601531 8.2923565 -15.780966 -3.5633798 -10.876443 -4.2194643 -11.388958 -11.73578 7.544241 -23.856552 -2.825838 -2.3798952 2.6939645 1.0285575 13.278394 5.2072783 -8.242648 -1.012014 23.750177 24.918743 -7.9945326 10.8629265 14.205352 4.9065523 0.87114453 -22.335533 -19.37726 -11.533316 17.102966 14.605075 -15.105208 6.577384 -4.107494 19.695852 3.3421454 -0.83335894 0.5912023 19.187073 -2.4373071 5.2476344 -14.792254 9.385877 -11.269753 4.1938987 10.159032	Nepalensinol D is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a stilbenoid, a polyphenol and a member of 1-benzofurans.
25202985	-0.32923537 2.2546911 2.7100413 -5.891658 -1.4436829 -5.431218 -0.41230875 2.3561661 -1.9904534 1.3827958 3.9669397 -4.2556357 -0.6471845 -2.365913 -1.848865 -2.7931583 -2.5153146 -0.34404987 -4.0093427 2.0667071 -6.1026464 -4.8882565 -3.9339724 -4.858621 -1.0611229 2.5977333 2.7604413 1.7813554 -1.1250036 -4.3090396 0.24544024 -5.3229055 -0.7056829 3.6045344 3.6828017 2.5610514 -0.9758117 3.5358365 0.45682544 4.7842803 -1.7095125 -3.7273252 -1.078232 -0.8754982 -3.8366175 0.98161757 0.17469512 2.1816878 -2.3651273 4.993697 4.966911 0.5307818 2.641414 2.3694572 3.1536608 -1.0028032 3.0196142 0.21556023 -1.4377741 -0.780871 0.15840286 -2.5633693 3.306019 2.9563277 -2.3166502 2.3017685 2.8624113 0.28913134 0.99745744 -0.033391505 -0.23989356 3.1549416 -3.7755973 -0.7815236 -3.8675213 -0.7719629 -3.047573 0.5111898 -0.27905384 3.6826599 -4.0739517 -2.9655907 -1.2604351 2.2749612 2.9107656 -2.3715787 1.6637982 3.7892635 2.9040983 1.6255162 -0.58455735 1.3825674 -1.0557641 1.7377576 -1.5827185 2.052562 0.6635659 0.8460779 -2.029286 0.36409414 2.0294564 0.9638529 -2.8808577 -2.5703313 -1.4663501 -1.4960268 -1.1773118 -0.47347337 -0.36078453 2.543425 -2.8875935 -2.6171293 -3.4495769 0.791438 2.5633423 -1.4113126 0.5472604 1.6927296 2.198925 2.9522605 3.7322178 -0.06913659 -3.5501838 -0.8145429 1.0339427 -4.1294646 5.466585 6.124142 -0.28269884 0.8247185 5.2034216 0.17810598 -3.8284698 3.3461306 2.6726177 0.0748485 -0.19145255 -0.80529433 8.444666 -0.7025823 -1.6711454 -0.5770056 1.7868757 4.917248 5.610377 -6.046068 0.11034729 3.826016 -2.7636685 1.192998 0.6235101 0.9515575 -5.222387 0.3980287 0.49632403 -0.5498707 4.5788465 2.6146295 4.5583825 -1.1484638 -5.666617 0.8762654 -1.5168154 -4.418509 1.7706767 -4.1333046 5.1711564 1.9614666 -4.3237004 2.7596543 0.26173693 3.8683376 0.5960542 -0.69794637 -0.36856812 -2.2629333 6.3590817 4.7473073 -4.3329563 -7.6547194 3.5811322 0.25017792 -2.8903456 2.6452801 2.4764392 0.27453235 -1.7386699 1.7863894 1.8157933 4.0169396 4.3151603 6.2847195 -0.6438882 -1.9133141 -3.204763 0.4336409 0.7916323 2.6252587 1.6439761 -0.22199702 -3.3116558 -0.5006959 1.988946 3.9355245 -0.7538849 -1.6862767 1.7158955 1.451012 1.3721373 2.754859 -0.36174083 -0.7349327 -0.6444043 -1.0905055 0.65224624 1.5289519 -4.339839 -0.61117655 2.6197789 0.23308231 0.40931028 2.5896063 -2.2694752 2.1751573 -6.0398965 -0.08504686 -1.0554028 1.4045378 -3.8646655 3.2049153 -0.41161856 2.1589336 -4.0653987 -2.4513628 3.3466742 -0.3454929 3.4506361 -0.023259059 -0.9350357 1.1488999 2.3146489 0.60111487 -0.044422224 -1.8915102 2.8891177 -1.7605277 -1.6674548 0.63411194 -3.4042594 2.3073275 4.220207 1.8749945 0.4398069 2.247789 -0.73001313 -1.3735571 3.8898704 -4.1409473 1.3460753 -0.51156443 0.93206316 -3.0971346 0.7857895 0.022982337 1.83736 1.584334 2.0036955 1.2371815 5.470711 -2.0451286 -1.4523535 0.351802 2.0996294 2.6755157 5.3225293 0.62123585 0.8867632 -0.20893185 -1.5020725 -1.2950199 -2.8479178 0.66044796 -1.8330457 0.10601968 5.5942507 -0.26770312 -0.63513947 0.77972627 3.517856 -0.029038332 7.2233763 0.50475186 3.7476387 -3.5339208 -0.72485447 -5.592833 -0.7480155 0.022302404 3.982633 1.9139637	N-(gamma-L-glutamyl)-L-alaninol zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-(gamma-L-glutamyl)-L-alaninol; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a N-(gamma-L-glutamyl)-L-alaninol.
7067843	1.2915502 12.895426 -8.297998 -5.0406375 -11.284288 0.23858595 -7.7251673 6.2127833 -1.257397 0.7542135 4.5775695 -11.048265 12.537554 28.486832 0.7535133 -9.071622 13.57643 2.8911846 -17.85185 3.9278784 -6.0926456 -6.3778644 -2.8368113 -14.916004 -7.640031 -1.338505 3.4495099 14.595304 -9.469472 -6.961294 -7.5498686 -2.9779456 5.9097643 11.064809 10.112491 12.185972 1.4605197 7.86382 -3.0733688 3.6294167 5.1481752 -8.624717 0.8230071 -14.923029 -6.864726 -1.5990162 3.4636416 -1.5582027 1.7451776 0.49561957 12.364317 -3.8017657 8.158781 17.187798 0.17476651 -1.7428117 -0.3234081 -10.819304 -4.479244 1.2177165 -1.8776635 -0.4760744 -6.987073 10.697661 -1.0012531 3.9371395 -0.42875832 9.77527 5.6868935 -7.6599326 11.986808 6.7152367 -13.890411 -11.426791 -5.221326 -4.4508963 -13.022977 15.056973 19.322573 18.261375 3.1336951 -11.435028 7.6681623 11.25301 -1.0502758 1.7901572 0.46445858 0.9292629 8.429837 -9.801886 -11.010511 6.2950244 7.785751 -0.6061988 -7.6261196 8.770152 3.039496 1.2236077 -4.86508 2.8563564 4.5588355 -16.749443 -16.992887 -7.8827934 -0.031018227 2.4385068 8.897402 -7.6688333 4.2934074 1.168886 -3.524753 -3.0744545 -18.18269 -8.566729 2.04909 -3.584796 3.742756 -7.402727 5.8694205 14.981451 13.1639 -4.431034 -12.614456 -8.322763 10.790948 -18.49997 14.778877 -1.7946312 2.634262 9.236213 13.318903 -13.656666 -16.399544 -2.394373 21.473335 1.487952 4.165284 -1.5898979 19.991 17.106796 -6.6076784 -6.2465916 -3.4338503 13.597617 13.434998 -9.707748 -2.6013536 8.107164 -11.475119 1.6052864 1.4205456 -1.017067 -40.152287 2.9656377 0.61520743 -9.208453 9.67769 11.362582 7.7839904 -14.176498 -5.8876934 12.819854 -8.32112 -8.618315 10.368195 -4.6195936 5.1944704 12.202728 1.3885267 0.40472162 -6.987805 4.6648874 5.49835 -6.148781 2.499616 -4.5327716 11.072044 3.7516377 5.9950223 7.1170588 9.305241 -4.4241962 -5.5506716 -9.13536 10.43231 -15.346988 -20.432404 10.937212 7.6288004 1.1948988 19.565872 15.610634 -1.0471503 -5.751929 -8.770208 3.6307297 7.351483 -7.5107746 2.642772 -2.311345 -5.246212 -10.545001 7.585059 6.1464643 -6.4251823 0.26368144 2.0917711 -13.185958 11.943773 1.117524 2.1094327 17.81881 10.644284 -1.3594661 14.384084 -6.322535 3.6946416 0.97813094 3.922748 0.33126724 1.3184712 -8.999263 -11.073146 2.8714955 -23.137035 -3.3385844 11.760663 -12.612598 0.6002741 -11.4731865 0.46501175 9.131192 7.7196493 -13.911415 4.7917404 -5.3501377 9.050172 -3.8109374 6.469343 -1.457936 7.7198973 -10.313628 -5.4840307 -8.4051285 -0.41482395 -3.543079 5.9579606 4.375633 -0.52773046 6.0004663 11.29474 7.235099 -0.49488708 2.8952005 -1.9092716 -0.102626935 15.705525 -10.831396 -2.2569022 -15.0616045 3.5966706 -10.912455 -12.989432 0.35889363 -17.301441 10.485188 5.468905 -0.01325747 2.7237506 4.1066966 -3.7698474 1.5398567 9.794786 14.970584 -1.4283032 -5.365754 9.569693 15.888119 2.0897975 -12.445332 -21.995636 -5.415306 -14.757798 4.051014 8.793452 -5.8509874 -2.0520082 0.28699988 13.620735 -3.7280045 3.434198 5.4129696 14.023051 -3.3969553 2.7964244 -3.3296187 5.552973 2.9933593 1.0328926 5.612631	Bilirubin(2-) is a dicarboxylic acid dianion obtained by deprotonation of the two carboxy groups of bilirubin; major species at pH 7.3. It has a role as a human metabolite. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a bilirubin IXalpha.
101475306	-3.551574 12.802857 6.8239937 -3.6751497 0.86494046 -31.004353 1.9691902 0.9567439 17.154545 9.192251 0.3653298 -9.045919 -15.243265 12.207135 8.405021 -5.0322337 10.682091 -12.629683 -41.095352 18.241957 -11.300043 -24.467875 -18.505093 -11.912022 -16.802101 5.0570335 3.5998588 13.471265 0.6668506 -10.710344 4.0575995 -3.9959435 3.5537562 15.874622 31.346205 1.0945072 -9.463137 22.055483 1.495663 1.4468498 -18.104992 2.1129282 -3.0649443 1.5331967 -6.723379 -1.2274158 -2.640157 11.23325 -1.6900036 36.337803 13.6605015 -4.863652 18.608019 2.9617548 25.778385 -0.6453581 -6.72063 16.446594 -5.3328395 -3.7232149 5.6969624 -14.448864 0.49835002 14.221262 -6.924178 -0.09813362 6.338923 4.890481 1.144104 -13.568611 1.3909616 6.773653 -17.533823 9.806833 -0.5362161 -10.045473 -28.886356 21.36697 -0.5458589 5.552953 -18.34411 -11.154704 -7.5525193 7.0592647 9.641624 -3.6564062 14.31835 4.4557195 16.996159 -7.992283 -2.448806 2.7668188 1.5425171 4.7252927 -2.9610064 -9.67795 13.366811 3.7211747 2.8833055 -3.3016543 17.992273 -0.36427057 -23.192686 -0.93577135 11.331117 9.516713 -0.9105898 1.2500268 4.1787314 10.767132 -13.378687 11.64403 2.992941 -3.5911665 22.66071 -15.888028 -8.392335 8.5960865 18.63167 15.966611 18.672705 7.3223314 -19.779762 -6.025995 11.404416 -37.50163 27.637335 14.328517 -21.011038 14.097811 2.6801553 1.6839821 -21.554518 27.711035 36.015083 6.5990043 9.595063 -4.9407477 28.594759 22.28358 -16.690496 0.36864477 6.0018897 8.039806 38.285233 -16.501957 -14.387245 30.113466 -24.882645 4.6217003 14.403838 6.955944 -17.151869 8.2726965 -1.283566 10.441274 29.757622 20.432997 36.84785 -7.703683 -32.144318 3.424515 -14.966978 -3.002545 11.898206 -2.6369605 45.607445 15.692908 -18.029251 2.6957264 14.429724 20.400068 11.207653 -5.06591 -5.7346544 0.24093316 24.830746 20.501556 -8.336446 -6.62455 -16.953539 4.345961 -16.292707 0.394328 5.1259017 -5.3289347 2.3848343 -13.086703 7.1294403 0.80204916 12.141651 13.051129 2.5987287 10.634742 1.43289 12.450093 3.7573204 3.31245 6.4954615 4.9795837 -1.1767757 -2.4485838 11.075546 23.333723 8.058617 -5.1836557 -4.897107 0.3701051 -1.5924202 13.172939 1.1486022 -4.2873764 -11.440129 -11.182663 -8.118957 12.274142 -4.450318 -0.6380384 10.29304 -10.712326 -4.6434083 1.646155 -1.8123182 16.955746 -13.469897 -14.105572 -17.63263 4.5933666 5.862404 9.685451 -0.159177 3.9158103 4.8484187 -0.0706304 -3.2744403 2.237217 21.69622 -1.3462515 -24.251705 -10.697515 -4.8839655 -3.305301 1.3811392 -6.0858674 14.509505 5.84028 3.29031 -12.9356985 -4.983241 -0.9311981 6.928402 5.3711967 -9.624128 9.855089 12.2186985 12.2878275 2.7904449 -27.305067 -12.503304 4.752706 -11.638427 -10.945579 2.8255224 -5.208302 4.525558 -6.6476994 12.383569 6.825836 18.050562 -3.8016114 -1.6044708 -0.96992683 2.2780182 2.1110995 24.283607 25.162598 -3.2127342 -10.503852 14.306403 8.023631 -2.6736393 -5.939011 1.1026235 -0.08742579 18.076935 -13.7481 -10.131733 -8.17225 22.174206 7.906228 9.052176 -8.196701 30.178938 -1.7206964 8.92405 -24.353983 -2.2274048 -6.3542657 13.514499 8.087648	Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-yl group. It derives from an oct-7-en-1-ol.
3083788	-1.791457 3.0811946 -3.4159393 -2.4015355 -0.7736638 -5.4886847 -5.425191 3.3437626 0.053480268 0.17109808 7.5783424 -9.038983 0.90746886 15.765736 6.5840135 -1.7154921 6.97902 -0.57028234 -12.981182 5.1118593 -3.3546374 -5.267478 1.386463 -5.3254385 1.3650358 -1.2558889 -1.770422 9.576481 -3.960597 -3.0464087 -0.02190889 -1.2730165 5.364615 5.2846146 1.3686471 6.5805335 0.3666843 1.9277709 1.5287867 -1.8950148 0.24292131 1.9621149 -1.0544147 -9.0613985 2.0168173 -2.862003 9.5179825 -4.968571 3.605029 7.026398 6.3809137 -1.292603 3.2441435 6.0631905 -1.0507717 1.6324509 -5.1720138 -6.1406183 -4.1428194 -1.3770882 -2.2886539 -3.1305466 -2.628921 1.904851 -0.7584075 -0.7366396 0.5246706 4.2671685 -1.0880594 3.894606 3.59781 -1.6835916 -1.4657464 -0.05570855 -2.7581697 -3.9579659 -6.866189 11.125794 8.968881 8.295733 0.010383509 -5.322291 1.3314633 0.7654125 0.38035166 -1.1396203 -0.63348305 -3.511239 9.729218 -4.539267 -3.386956 -6.5428047 0.87594956 -0.9721964 1.7838073 2.3524938 2.020563 1.8021626 -4.1064606 0.44489506 -1.3707589 -9.218814 -7.31451 -2.8368425 4.7817407 2.3032057 0.5577413 -5.17591 3.3236675 -1.8617344 -4.9919453 -0.9907669 -3.8924181 -1.7505999 7.0738688 -4.2823315 1.9408494 -2.0492673 2.99498 6.7045765 4.204698 0.9640241 -4.5295253 -3.671097 8.166849 -7.4765744 5.7164264 3.760141 -4.883889 2.5347521 4.030282 2.0731091 -8.554825 1.2102268 10.284436 4.831928 -2.2800522 -2.7059205 3.9111245 9.410852 -3.301846 -3.4348502 -4.386693 6.0276623 10.773581 -6.3070636 -1.1571864 1.6041193 -6.5813675 -0.36250168 8.357836 -3.727583 -15.915464 3.158863 -4.390075 1.6372148 5.3886895 1.7763386 0.29513025 -9.127443 -3.6366572 1.258095 -2.17159 -4.354717 10.218598 -3.4098105 10.081717 7.3780675 -2.7376566 -4.2196403 0.3500185 3.0758433 6.324628 -1.7767291 1.2111008 -2.0732899 5.16966 1.3483275 -3.8513813 2.3285887 5.4727154 -1.6651344 -7.7559867 -3.2445683 2.824248 -2.3087463 -7.662271 4.435128 0.99672127 1.9713104 5.8739524 -0.7386165 -0.018041834 -0.52338684 -6.285571 -2.1083663 1.7625766 -3.5603683 -1.5285105 -2.2124717 0.58102405 -8.201882 1.6992668 3.2859576 -1.630611 0.2828037 -0.83401334 -2.4183996 6.350321 2.4752429 -2.9003346 7.2589593 1.1755402 0.760998 3.3898542 1.2980759 -0.26053682 6.5825787 -0.7584997 -3.90476 0.9765727 -9.498582 -6.5329638 -2.2889469 -6.797695 -1.5614083 9.727665 -4.3100047 2.4479222 -6.1645613 4.83746 10.78393 2.5394373 -3.0363648 -3.0667806 -0.5503974 -2.121147 0.59711 0.4633097 -2.2473211 0.6705882 -6.1533155 -5.410473 -0.7988631 1.2238588 -1.9063568 5.4874964 0.056148842 -3.5712285 1.4554418 -0.11543954 5.3625813 5.3522425 -0.97774523 -4.172239 -1.1965559 4.1920033 -5.3517575 1.2636654 -7.8635716 -0.15582025 -4.7068596 -5.4511995 5.592912 -8.1316185 0.84153825 -1.5877131 0.34641677 0.033791266 5.885183 4.8235693 -2.9786775 1.0173994 10.143879 9.336357 -3.6063294 5.5936136 6.3243785 2.7841754 -1.6177024 -10.292348 -7.2086263 -7.0415688 8.073183 5.6505966 -4.8645954 3.5378094 0.8431752 7.3561726 0.8281358 1.1186115 1.1125215 8.133399 -3.8454893 1.9393882 -4.932293 1.5137472 -0.7917555 0.5312399 4.129823	Sideroxylin is a monomethoxyflavone that is flavone substituted by a methoxy group at position 7, hydroxy groups at positions 5 and 4' and methyl groups at positions 6 and 8. It has been isolated from Hydrastis canadensis and Eucalyptus species. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a flavone.
129900392	-4.111525 41.754856 13.344938 -22.043425 -5.2181816 -89.36133 1.4987112 12.31945 42.001278 35.71685 14.096121 -33.72036 -24.651676 40.593517 31.851482 -30.714754 33.71956 -29.588531 -129.33961 34.133053 -22.73143 -69.36314 -56.33963 -42.49395 -50.282482 7.2232676 14.631429 65.103745 -7.051071 -36.89772 4.2551365 -5.6774282 18.881857 40.779655 96.29401 8.25075 -20.282593 54.47266 8.323588 -2.814878 -33.92544 6.040962 -11.261296 -15.180058 -33.73986 11.040468 -3.6256185 33.197323 -6.640388 94.930534 47.883488 -22.833656 60.9129 26.811619 75.56897 -8.238731 -24.839207 29.259539 -21.886492 -26.982256 27.882294 -46.730453 5.047832 52.28829 -32.714237 6.0775967 21.716253 7.1431494 18.443823 -32.385223 14.45833 30.544468 -66.08616 27.507206 -5.260261 -23.091208 -84.27413 55.643932 4.381201 -2.5102236 -48.17104 -27.83769 -27.20174 20.163929 24.104414 -5.7134395 43.740665 6.5085006 48.191406 -22.78586 -6.3923283 5.994767 22.328041 11.84148 -7.5037293 -24.707533 49.75663 12.408543 13.394727 -17.754076 48.439274 -1.5263127 -73.76614 -12.480376 23.899986 30.314734 -2.4947102 2.2043426 23.441338 31.09795 -38.705975 32.855034 -8.240056 -13.2317095 53.39891 -47.13346 -32.215725 25.761723 57.456436 61.417637 64.268234 18.861155 -32.35192 -2.1540859 29.109451 -119.57308 86.296425 54.30413 -54.63453 54.506783 14.473649 8.331898 -69.31302 79.9101 111.510735 13.907192 23.999474 -4.5525064 103.074394 77.891045 -53.638897 1.1640368 13.11235 34.230118 106.20245 -85.494225 -38.554977 76.300285 -87.85555 17.337626 27.023983 16.93803 -76.929306 29.23825 6.9763546 23.941597 90.4907 74.53136 118.8697 -32.64991 -107.56177 14.485439 -44.03275 -23.110239 32.454315 -13.298307 121.64564 53.58827 -59.588146 5.095992 43.582 70.87354 30.335588 -3.9093792 -28.87695 -5.1926994 80.93072 68.20266 -23.277542 -20.246635 -45.301937 11.608938 -57.564816 -2.8175738 28.103132 -7.7089086 5.6013985 -34.20586 14.797814 -0.3117443 26.297894 55.77368 19.939507 18.064213 4.850849 36.858295 24.134598 3.8106353 10.854508 21.404541 1.0959705 -4.1866946 37.234306 68.68008 22.904713 -9.597166 -7.2411246 -6.8673434 5.961939 39.03717 -7.3286076 -1.1431342 -32.831635 -40.495125 -12.30735 25.92298 -0.7485812 0.57384026 43.456898 -32.062588 -14.12336 14.285354 -16.9697 50.088726 -47.528667 -26.928791 -50.419674 17.839476 20.701704 24.916325 5.006739 18.295921 2.1275983 -7.84178 -2.308542 8.1550455 59.761295 -18.411564 -68.31146 -45.328773 -18.162844 2.5460389 -0.72206753 -18.938679 31.317163 20.141026 3.691393 -30.696482 -17.531872 13.841282 21.02864 10.189192 -24.54787 24.570097 34.47325 28.647621 11.367976 -78.63496 -36.661633 8.947585 -35.840614 -52.993294 1.3164673 -4.513287 13.104505 -2.5091524 40.410984 28.524958 49.74777 -15.064774 -8.122264 -1.152433 15.560934 6.26623 66.44355 79.38716 -7.7282367 -29.522648 39.780792 25.55621 -17.820644 8.127713 -12.217784 -5.9236116 56.76242 -41.220707 -27.376345 -24.371557 75.58615 32.076126 36.625275 -13.722102 82.55143 1.3809707 19.47779 -71.22 -5.5299487 -3.33476 40.95346 21.162277	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol is a polyprenyl phospho polysaccharide that consists of the polysaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(2-).
46926211	-1.8239168 3.100114 -0.8233609 -0.06852907 -1.893533 -7.701895 0.6574246 0.36136872 4.272081 1.4552817 -1.1037133 -2.49145 -2.7997918 2.4751081 0.46390888 -0.30463582 2.590667 -1.7242297 -8.040329 3.656782 -2.2091088 -5.8035545 -2.7472844 -2.2741103 -2.6973295 1.0636015 1.2719882 2.8029315 0.19383043 -1.5327878 0.5233543 -0.9943005 2.668872 4.371692 5.496154 1.770138 -0.93890345 2.0026097 0.7814683 1.4158406 -4.060902 2.3433506 -0.14722487 -0.43420285 -1.4227206 -0.9971296 0.45436043 1.4986868 -1.2127446 6.493785 2.9635725 -0.30348042 3.3246567 1.0834208 4.141767 1.2452271 -2.2358541 2.2199192 -0.57728183 -0.35257947 1.8414382 -2.6268387 -0.19983315 1.9935501 -3.3253238 0.71938276 2.7978587 3.8192677 0.093577445 -1.9748192 0.5197579 1.690653 -3.4039059 0.45142925 0.4541043 -3.5561333 -5.5295362 5.0513043 0.9248317 2.2521775 -2.0725455 -3.8849032 -0.49279147 1.50133 1.9355412 -1.8172767 1.8718028 0.63426214 3.0322425 -1.6410812 -0.24430487 -0.79087245 -1.0870383 2.1356928 -1.2769828 -0.95605046 2.9795115 1.8318244 -0.60886955 -2.3644788 2.3282132 -1.8246728 -5.5406427 -0.27339178 3.8317933 1.0608209 -1.235139 0.26225084 -0.1744289 0.70901334 -2.9866965 0.8269133 0.9135583 -1.52717 4.7710843 -3.7236266 -0.5698547 2.2457116 3.656349 3.486501 2.9041 -0.10334594 -4.318806 -3.1431866 2.308181 -5.496551 6.366121 3.3129027 -4.891224 3.2051976 0.89712 2.1312602 -4.185188 4.074583 8.955191 2.0748496 2.7209432 -0.40732518 6.088356 5.05451 -1.6951002 -0.47711664 0.65811545 1.8493263 7.3580394 -3.3254466 -3.0926878 4.559872 -3.9960237 0.08699562 3.8577042 -0.16119605 -4.9954414 1.2965505 0.42659408 1.0542983 7.911742 1.2617207 5.0796833 -2.819262 -6.6457267 0.9566204 -2.5042138 -0.56305826 1.3085121 -1.7769748 11.23616 3.2789097 -4.846873 -2.3284187 2.2148051 3.852613 4.115272 -0.23604499 -1.3815701 -0.37370777 4.0283585 4.4891047 -1.0710443 1.439106 -2.6801906 -0.43412322 -5.6959186 -0.40818372 0.4411666 -1.4658045 1.096581 -1.8805572 1.4229689 -0.7903663 3.0005622 1.9078381 2.1532335 2.2807782 -0.4857569 2.2741234 2.579937 0.5713146 0.30033177 0.39904657 -1.1971068 -1.4586532 1.6710595 5.76906 0.48859504 0.8868262 0.5435921 -0.10199826 1.5081096 2.8373492 1.6363605 0.12420025 -1.2277795 -1.5001646 -0.035861015 2.5373695 -1.5390778 -0.5104573 1.6465571 -1.9940691 -0.6119103 -2.656423 -2.362816 3.5565515 -1.387668 -3.8391526 -2.3819757 1.244582 0.71050656 -0.09219433 1.2255092 1.678762 1.3025606 1.3369899 -1.3727605 0.17540081 2.9467022 -0.124276176 -3.1544952 -1.9604837 -2.7962139 -2.5583568 -3.233848 0.75263286 2.4302793 -0.63507205 0.73201144 -1.0555218 -1.9074655 -2.415755 3.5440354 1.8729478 -3.1608505 3.2823925 1.5010848 3.128459 1.9743919 -4.9268293 -1.3953289 1.5445931 -2.7712386 -2.2109134 0.0420317 0.65413785 -1.4390996 -0.8370686 3.029544 0.7178258 2.7483783 0.41037387 0.69677967 -0.14189735 0.81523407 1.9143505 4.679948 4.1212435 -0.33012268 -1.2186273 1.2441688 1.8113133 -2.6548064 -1.1246489 1.2690085 1.1849126 3.4923022 -3.6016908 -2.715689 -1.0682067 4.740978 1.8322088 1.6997359 -3.9918869 6.439307 -0.8904612 -0.19487302 -6.4307737 0.979317 -3.2057462 2.8409376 2.2777863	D-glucaro-1,5-lactone is a glucarolactone formed via intramolecular cyclocondensation of the 5-hydroxy and 1-carboxy groups of D-glucaric acid. It is a carbohydrate acid and a glucarolactone. It derives from a D-glucaric acid. It is a conjugate acid of a D-glucaro-1,5-lactone(1-).
23584316	1.3941765 2.4243085 -3.6376307 -4.1423225 -4.051125 -3.3012679 -3.7558997 4.484734 -0.4784606 8.715029 6.4880843 -9.282867 0.26107508 12.703499 5.5807185 -0.58676946 13.904242 -1.6690536 -13.593626 1.4077152 -5.3298545 -9.921636 -5.7076974 -6.527941 -4.7966537 1.2041371 -1.5099354 18.8636 -1.6596359 -4.5888376 0.30704075 -0.27809194 2.2880673 5.477083 8.936054 1.6306677 -1.0309612 4.730866 -1.831759 -1.3226249 -2.8956392 -1.2019958 5.8944035 -9.466883 -2.9333386 -2.8450298 4.7275114 -1.6616654 -0.5892614 7.7842307 7.296533 -5.710899 6.9153557 7.5218096 2.3024132 5.770806 -4.6660714 2.4262874 -1.4491014 -3.2454169 3.9796627 -5.724944 -2.1785274 9.5761795 -2.1400404 -0.43195462 3.7379782 0.16948514 4.038656 1.3342451 -0.05173081 1.3190702 -7.774154 -0.6674008 1.0396693 -4.0066366 -3.163147 9.926092 10.340491 3.7405424 -2.8681278 -2.9965205 -2.1792264 6.2023344 2.420655 -3.955624 3.352024 -4.7559733 12.90125 -3.993023 2.6525314 -1.8670131 -0.91011846 0.175418 -1.2124124 3.6179585 1.7912017 0.63835245 -3.5772707 -1.7219471 3.49095 -9.748842 -10.910389 -1.9596322 4.2147093 5.568209 -3.6673622 -6.880087 0.08425444 8.327037 -7.115472 2.4122317 -2.8698485 -1.7015909 6.0729847 -6.0514317 0.44916463 -1.9026371 8.338513 12.495942 4.2710333 1.5594946 -2.5715442 -2.170161 8.554601 -12.853422 9.444295 4.628923 -4.209851 9.810323 4.413862 -2.3879294 -14.593317 3.3943665 12.25944 5.5146713 2.0997963 1.5209862 14.764814 10.72262 -9.436098 -1.7007596 -0.8003309 7.7786026 5.1973004 -12.549123 -5.924343 5.5762644 -12.681812 0.82585526 -3.1429234 -3.6471264 -16.627838 4.5858006 4.9120846 -1.5692747 8.546682 7.0442166 7.559774 -6.3618717 -5.870503 2.1728568 -5.092591 -7.693314 -4.603481 -2.2965674 8.458415 5.0163336 -4.8282614 -3.3913178 0.8167543 6.7383037 3.9083965 -2.3789053 -1.2773268 -6.2471976 2.9824839 6.7844086 -4.6864123 1.7984006 1.8827951 2.7662773 -7.0879893 -2.8630483 9.863319 -1.1637241 -9.452428 3.238503 2.1513035 2.5053928 9.924894 5.2604637 3.468685 -3.8516629 -2.6814535 0.5995416 8.09846 -1.6043471 2.135452 2.7054374 1.7824535 -3.7296996 7.928862 7.517616 -0.5772967 -0.6664665 3.508838 -3.710111 2.9403338 5.5122423 -4.931382 6.7387023 -2.1976895 -8.152293 7.6338353 -0.41677955 -0.406258 -2.4331255 3.9309146 0.4689492 6.664614 -2.7547479 -7.998066 3.0075681 -6.7363048 -2.5246663 -0.19927189 -1.0587871 1.7199235 0.8038499 1.4756728 3.008295 3.300808 -4.981129 1.331601 2.5359213 3.7713413 -1.6258316 -1.508703 -8.269468 -0.84610504 -2.2595856 -4.9198475 1.8921498 -4.2983694 -2.0101573 2.4083405 4.1120834 -4.541876 0.89227563 3.7462645 4.685801 1.3431967 2.3154414 -1.795104 5.436927 7.7655425 -9.059647 2.8458517 -4.463936 -6.7889557 -3.8704748 -6.573596 -0.7783555 -9.328751 -0.31880304 2.3770316 1.0504744 4.7180104 -1.2985704 -1.080935 -3.6427474 -0.72516 15.5127735 9.465909 -3.0346682 -0.45506102 5.8779755 -2.3711152 -6.338206 -16.165714 -4.0618873 -7.5168557 0.0062292516 2.9596357 -9.013087 -7.088733 -2.8143651 11.545278 3.3872519 5.1137066 -0.5049115 14.223549 1.2290281 -2.044346 -12.829067 5.2467694 -0.4928853 4.0053797 7.312597	Callophycoic acid H is a monohydroxybenzoic acid that is 3-bromo-4-hydroxybenzoic acid substituted at position 5 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene and a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a carbobicyclic compound, a diterpenoid, a monohydroxybenzoic acid and an organobromine compound.
440996	-0.94058025 5.7931013 1.1064056 0.23632567 0.78291845 -11.902332 2.5848234 1.7123432 6.2787027 3.6059434 1.7117615 -3.5584219 -3.6708808 2.7389088 1.8902016 -1.1242242 3.0235703 -4.083757 -13.135267 6.965355 -4.2030077 -9.967336 -7.878519 -2.850038 -5.6037555 1.4084451 1.7578696 3.940288 0.13743001 -4.2513437 0.56822723 -0.25433758 2.442236 5.22433 8.77374 1.6927717 -1.4878397 5.8392324 1.4536655 -0.26604015 -5.80839 3.9201777 -1.4350038 -0.7885994 -4.3905015 0.5656896 1.2766143 2.4293675 -1.2917191 8.755287 5.772814 -1.55431 5.565466 2.6636548 9.429865 -1.0326949 -2.042706 4.584646 -3.111079 -2.9286115 3.9060173 -4.389046 3.2696085 5.097673 -3.9607255 1.4803634 2.7169874 1.7083001 1.0608919 -2.582932 1.0925678 3.3237383 -8.412522 2.7045121 0.54837215 -2.1040034 -9.845866 5.369742 0.21980898 1.3173645 -4.8688993 -4.7841787 -3.5284812 1.2892858 1.3873224 -1.7669086 6.320635 1.5860986 5.459494 -1.6240758 -1.8662757 -0.019155983 1.27347 2.7838159 -2.258604 -0.7099317 7.794029 -0.053506143 1.2651417 -1.9550073 6.2525673 1.1974303 -8.591427 -1.2679217 3.1865232 -0.1163127 -0.6323945 0.496118 2.4100022 4.7096653 -5.508703 1.3497919 0.22885029 -0.31716388 7.5910006 -4.68542 -1.6789284 2.2434027 5.2999396 4.341669 5.0669127 1.3167772 -8.644443 -1.6019351 4.084413 -8.936236 10.087178 6.068754 -5.6542764 6.228439 1.4511458 4.2809787 -8.49373 9.622037 12.573531 0.84433824 4.5162063 -1.5031707 10.980821 7.609418 -1.9384347 -0.22767499 0.89865667 3.6462905 12.381008 -6.107419 -3.8040223 10.365464 -7.593125 1.4658145 5.5793138 1.8778923 -8.178371 2.0405073 0.17531474 3.1902218 10.7052145 6.5960984 11.3750725 -3.4528534 -9.866948 0.7083897 -7.607873 -0.8263526 2.9224842 -3.0454795 15.033326 4.2206445 -7.4707494 -0.5955217 5.1646776 7.069401 6.035562 -0.9202974 -1.9739962 -0.5243587 9.973935 7.441027 -0.11187126 -0.284006 -4.8511777 0.43740496 -5.5213747 0.0776052 2.1854975 -0.91084045 2.0714173 -4.3166466 1.5229639 -1.0965043 4.724743 3.989108 2.9801857 1.3994054 0.23042795 4.726665 2.4611943 0.5040253 -1.038899 0.3749002 -2.7305624 -2.3753037 4.405145 6.7595673 3.0000165 0.84501725 0.15102181 0.45269305 1.5166895 5.2838845 2.0954547 -0.7481611 -3.3490477 -0.8165211 -2.1131492 4.5719404 -2.2431586 1.4613324 5.2022815 -2.2093477 -2.3270304 -0.35100958 -1.7591132 5.8505273 -2.5452127 -5.6241884 -5.1391892 2.1847897 0.8863715 1.9003422 -0.023992434 2.1967776 -0.5932541 1.501322 -2.0419743 0.29243797 5.443073 -1.5310733 -6.433907 -3.5840309 -1.1297749 0.24884914 -0.80644304 -1.7437388 5.3841267 0.15374295 -0.111005016 -3.8778267 -0.705884 -1.4308026 2.498576 2.028511 -2.5140655 3.0229673 2.0751443 4.7706733 -0.21750106 -8.364716 -3.1025515 2.0485618 -3.1348898 -3.2663116 0.56241405 -0.6581153 1.8577566 -1.9519684 4.369373 1.9876541 4.66857 -2.2621434 0.5973249 1.4526843 2.7095673 -1.891407 8.031068 7.979583 -1.7891423 -6.0810447 3.369175 3.604767 1.0320513 -2.123886 -0.060054913 0.084377825 4.549696 -6.460293 -1.1490208 -2.0899315 5.617883 0.81197757 3.9302926 -5.6184573 8.383557 -1.8647386 1.5064335 -8.090939 -2.913208 -0.097201146 5.1781745 3.6904712	N-acetyl-D-glucosamine 6-phosphate is an N-acyl-D-glucosamine 6-phosphate that is the N-acetyl derivative of D-glucosamine 6-phosphate. It is a component of the aminosugar metabolism. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite. It derives from a D-glucosamine. It is a conjugate acid of a N-acetyl-D-glucosamine 6-phosphate(2-).
10280735	1.6895108 8.50092 -6.873274 -6.9292912 -0.30528092 -7.3503156 -9.246942 4.3286715 -5.1545954 5.9251504 7.8172445 -6.7799053 0.76990795 6.249906 1.4889385 -1.2934614 7.3853364 -1.0427922 -11.885686 10.568713 -8.756226 -5.786152 -8.001727 -9.12201 -4.923029 -0.95629287 2.8300972 11.663201 -2.217474 -8.641887 3.1477754 0.20357308 2.0997634 12.329634 7.3118277 4.7180524 1.5470775 5.943753 0.9892867 0.21707803 -5.879554 3.8257306 4.321973 0.0018193722 -4.2480083 -3.1415436 9.173509 -7.7088575 -2.2110007 5.3727627 9.2354765 -3.0647407 7.697933 3.8902524 3.579088 2.3524745 -0.24558228 1.3173698 -7.4870477 -3.361696 1.6279134 -1.4672651 2.8024364 9.374669 -8.380888 4.0826054 1.9582816 1.925528 -0.8722367 2.102981 -0.5529104 6.6950364 -10.722731 -2.7008626 -3.636172 -3.2038817 -9.309011 6.639378 12.052435 10.046483 -7.1337156 -6.7157955 -2.1273859 8.383535 4.771922 -5.7303076 2.582339 -0.34834033 15.291424 -5.6072426 -4.319138 -3.0192318 -3.9729488 8.104202 -5.9128885 5.2322693 -1.0355638 -2.8930092 -4.5499983 -0.11921961 4.3081803 -9.525496 -11.094395 -3.602125 6.3586607 -0.081568435 -5.292479 -7.1370516 -6.214426 10.405359 -7.191836 -4.310999 -5.6083827 -2.7013447 8.518954 -7.9790406 3.7355945 8.685546 2.0187347 8.5180025 2.9112303 -4.411337 -5.205116 -0.41855437 11.525128 -11.087521 19.326694 7.956117 -1.8026983 9.084472 9.673283 1.9901316 -20.227617 13.784136 13.52424 1.150428 2.5655968 -3.2984486 10.402669 9.107034 -3.1304524 -2.5106022 -0.99996567 5.8692813 7.217358 -8.088263 -5.7990017 12.391007 -11.44882 1.3434104 5.010371 -3.0809898 -8.337058 2.9313297 1.0204546 -8.1391325 8.65899 1.7988265 5.548681 -9.451319 -10.394957 -2.8067336 -16.889204 -1.82263 -1.7042371 -11.563922 18.229198 9.5620775 -6.605258 -3.6896548 -3.161028 -1.428887 11.748362 1.0298849 2.6520953 -6.4919925 3.7900467 8.40724 -7.0874834 0.6909999 6.881707 1.2154183 -3.919222 1.4358025 6.850228 -2.92585 -5.595308 4.3755193 -3.2933161 1.7534635 16.255938 -0.24413127 4.3575106 -3.90063 -3.656113 -2.3753822 2.5846004 -1.84874 0.96666586 2.157829 5.6013694 -9.404396 4.409355 5.9719434 1.0786736 5.239633 4.005134 1.1279432 4.7956877 7.7111096 1.4433746 4.684869 5.358549 5.1496253 8.708246 8.059146 -3.3230217 -1.7345533 -5.7412853 1.9202921 6.923682 -9.429343 -8.883353 -2.467951 -6.3352213 -1.6710894 4.807678 -5.1965475 -2.6026962 0.49872684 -1.6672732 3.801408 -0.0774778 -3.293191 1.9407225 8.017131 -2.5543914 0.5095355 0.5614684 0.1082103 1.426106 -6.609775 -4.341533 -0.71906364 -5.368541 -2.6174102 5.6159544 3.9817889 -6.378926 -0.15774971 7.928019 5.076295 6.6102643 1.6861099 -8.132522 3.2215006 7.96659 -6.310512 4.253629 -6.90322 -2.624687 -2.8202715 -8.208117 1.1896762 -8.822692 -1.8421688 -1.6674905 4.811289 7.4568486 5.719956 -0.69288737 -2.6001208 3.4602668 9.453985 13.277448 -12.190082 -1.7898185 1.2207966 -4.9547806 -2.6714811 -13.927186 -5.0986037 -1.771811 6.9743924 1.501383 -6.751531 2.0122404 -1.480233 3.6889925 -2.6854413 6.297107 -6.0037236 10.419362 -5.174511 0.45044947 -13.096208 2.5658786 3.7979033 1.6057885 4.038695	Edoxaban is a monocarboxylic acid amide that is used (as its tosylate monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a platelet aggregation inhibitor. It is a monocarboxylic acid amide, a chloropyridine, a thiazolopyridine and a tertiary amino compound. It is a conjugate base of an edoxaban(1+).
6080437	1.5709906 8.764111 -1.4974082 -3.0784564 0.54416156 -6.012918 -7.898349 3.1019402 -2.2890275 2.7724245 7.8588676 -6.122559 2.1327388 6.6248593 1.5314515 -2.4747686 -0.015591241 2.242511 -7.4778495 3.4381971 -3.34836 -3.0519216 -1.476603 -4.2399416 -3.2484279 -1.2543806 -1.5748541 5.418823 -2.086203 -3.931771 -0.98047614 -2.3337982 1.5544837 3.080024 2.5715187 5.1754327 0.97805357 3.5145416 1.4852074 -0.0016929209 -1.5424019 -0.402181 0.6536329 -2.6301694 -1.3083906 -1.3800235 5.2582593 -3.0072498 -2.2926881 0.47622007 6.995836 -0.6073781 3.2018476 3.944521 0.15911114 -2.0000749 -1.0843503 -4.406918 -4.133039 0.42916852 0.32304725 -1.4801801 -2.1142542 1.8499569 1.5018842 3.0096157 2.1780457 1.9692292 -0.28083336 1.5316436 0.82508516 -2.347781 0.2760479 1.4439322 -1.0875862 -2.0732095 -3.8132076 6.857839 7.68553 3.6709785 0.6729055 -4.753179 2.1104968 1.5364565 0.049087353 -2.3203745 0.60308665 -0.34368107 6.7869673 -2.3268354 -1.5709488 -2.708172 0.6251699 -0.68008214 -1.5096599 2.0612407 2.9141994 -1.8393908 -1.8532498 0.07619249 -1.5259383 -2.6673243 -4.312961 -2.5724623 0.19250548 0.8068031 1.5015731 -4.042042 2.3813965 1.9421968 -5.2412148 -2.3416004 -3.8981037 -2.2761812 3.5457351 -0.7381184 -2.292297 -0.49637938 2.7363017 4.800715 4.3337164 -1.3697677 -5.3300257 -4.4525614 7.2141314 -6.2868347 6.2940755 5.281965 -0.10611752 2.1836166 2.0474894 -2.6772938 -5.6478767 2.3289747 4.7401547 3.4942353 0.9688549 -4.3958855 3.9430928 4.216257 1.541919 -0.52127886 -1.3719267 3.7405767 7.9686174 -4.293471 -1.280681 6.003147 -4.0940943 0.055331647 5.565606 -2.6273804 -9.802859 -0.75263745 -0.7681539 -0.49199542 3.2557333 2.118733 0.9695836 -3.6804104 -2.3939514 1.579488 -4.425394 -1.9038407 4.8864236 -1.8206093 8.145428 4.5389543 -4.765982 -3.2057624 1.6820488 1.6140959 4.9685006 -3.5788596 2.7236087 -1.477661 7.6867275 1.0891455 -2.079566 2.7208223 2.428848 -0.5799533 -6.206058 -3.6016574 1.4109567 0.6405362 -6.6429987 3.689827 0.4225656 -0.9376494 5.660899 2.6901722 -1.0316222 -2.2190094 -5.493008 -1.1743436 3.4710183 -1.3552779 -0.30501163 -0.1137549 -2.152982 -7.095493 0.8613932 3.6876166 1.5143853 1.5114058 0.4406715 -3.6560824 5.312135 3.5915015 -2.22154 5.9678273 3.1160243 1.2461615 2.8516116 -0.087006226 -0.28620714 0.5781088 -0.035173833 -1.5537809 1.5668873 -6.657171 -4.674387 -1.4582433 -6.1352015 -0.354688 8.24889 -5.974961 2.1751351 -4.6111593 1.6926568 6.806056 4.701063 -2.9426491 0.88219273 0.63341415 -1.0699942 1.1496973 0.86913687 -1.17058 1.0771139 -5.74101 -4.219457 0.5396329 0.87019706 -2.890922 5.491571 0.37698805 -4.092145 2.3437848 1.8868834 5.775098 4.738619 -2.1768637 -2.8963544 -1.902025 4.7014813 -4.1709547 -0.75043976 -7.234214 1.5755074 -3.0850503 -2.9698515 2.2333937 -4.2903433 -1.0728074 -0.8430903 1.1103445 2.1058323 4.166938 1.7439553 -0.006307751 3.6185665 6.6335845 8.561176 -1.8938181 5.2756834 2.9606864 2.66144 -1.483951 -7.063276 -5.0931425 -3.4339273 6.007389 4.8343344 -1.5281124 1.1557426 -1.9420648 3.6828527 0.19208744 3.0969067 3.6328287 5.490149 -3.550222 5.947329 -2.5190792 1.7476078 0.077394605 0.112530574 4.028736	2-(p-nitrophenyl)-4-ethoxymethyleneoxazol-5-one is a 1,3-oxazolone derivative having a nitrophenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It has a role as a hapten. It is a gamma-lactone and a member of 1,3-oxazoles.
6997366	2.079081 1.7932733 1.4284465 -2.3075633 -1.2102054 -2.1125503 -1.7541373 0.99863607 -2.492516 2.2240562 4.3089666 -1.8270192 1.8475184 -0.37218103 -0.053422272 -1.9483285 1.2453727 0.77795446 -2.8890064 0.7209848 -1.4486585 -1.9881064 -0.086371444 -3.4726968 -1.6596098 1.0386124 1.4889342 4.0025783 -1.7450296 -2.932078 -0.99942726 -2.1927798 -0.6675345 2.0636368 3.6513617 1.7674507 0.23915127 2.4100983 0.3514402 2.6090896 -0.16903132 -1.6799631 0.15580145 -1.0129049 -1.666853 1.5341266 0.06304462 -0.28740948 -0.707005 0.3838787 2.8952749 0.8113885 1.4582766 2.1692317 0.5537829 -0.8684937 0.071543574 -0.20550033 -0.43838114 -0.97128433 0.46851474 -1.5415218 -0.20596965 2.9204345 0.67443454 0.81080073 0.8771085 -0.30100483 2.1476746 -2.0890028 1.5766119 0.048153386 -2.6940272 -0.55299973 -1.508245 -0.20359147 -2.1266134 1.7669417 1.1282973 0.741037 -1.477611 -1.0417042 -0.30972183 2.3252246 0.54532844 -0.44341686 -1.7118939 0.3765927 2.0498786 -1.1603448 0.41459274 1.3316133 1.2638782 0.25949225 -0.9203485 0.26333797 0.5794517 -0.3627188 0.28404632 0.5119078 1.4609578 -0.44467092 -1.540794 -0.5288087 -2.064157 1.493453 0.004443705 -1.163466 0.8109685 1.8435847 -1.0920203 -0.05609815 -3.3367128 -1.6332881 0.8945472 0.21561453 -1.1749933 1.7849163 2.094277 2.203658 3.7819793 -0.87941635 1.1630913 -0.83953106 1.546776 -4.272055 2.5717137 3.2270758 -0.7330948 2.0840194 2.1504958 -2.034318 -2.7992873 1.5965198 1.9307318 0.105303586 1.1623595 -0.42109933 4.0467577 1.7477962 -0.19996187 0.28494942 -0.23129626 1.5609462 2.3388495 -4.598341 -1.045447 2.4318156 -0.8716174 -0.09940363 -1.2641394 0.1642927 -2.5859656 0.06819343 0.31263134 -0.21779653 0.43563786 1.7521591 3.4725144 -1.1461251 -3.7481446 1.8125671 -0.068568304 -1.9389569 2.160773 -1.4052933 1.2400601 3.057682 -2.2687001 1.3852254 0.62362885 3.4263163 -0.16566116 1.5278845 -0.5484258 0.23236194 2.7280726 1.687099 -0.766817 -2.1808789 1.2046977 0.08425738 -2.0770116 0.3491054 1.2702558 -0.18074009 -1.9735969 0.49155354 0.3000555 1.7208947 1.0941906 3.693458 0.4642337 0.1023137 -0.055669084 1.2833158 2.6653543 0.48476464 1.0735424 0.42415532 -1.0398788 0.27439627 0.8319576 1.4570385 -0.47248185 -1.1719078 0.9637401 -0.6331106 1.1400814 0.20442343 -1.8540124 0.34705696 1.6214404 -2.0849705 1.9196315 -1.1473334 -0.8801497 -2.5423288 1.2901629 -0.19553375 -0.21962503 2.758304 -2.5015578 1.8405039 -3.9095361 1.2835248 -0.99156487 -0.021785364 -1.216801 0.6184667 0.74331135 1.0661178 -0.59582454 -1.4350024 0.6582585 -0.6195893 2.2410948 -1.9068477 -1.8565809 -1.1923746 -0.0012807362 -0.17759581 0.081893176 -0.630541 0.765186 0.63439405 0.06990257 1.010831 -1.4239788 2.041379 2.2135806 0.57082975 -0.7055771 0.6266474 0.5410352 -1.1676954 2.7707427 -1.1334654 -0.97722155 -2.2035162 1.405639 -1.4527069 -1.3865926 -1.3385495 0.20607759 1.5656556 1.4473782 -0.52796596 2.3036718 -0.9053823 -0.595145 -1.1010149 1.5836499 2.0685952 -0.528372 2.1547027 0.6598053 0.39314947 0.8500498 -0.88607717 -2.5256166 1.7616124 -1.2843288 -0.14450465 1.447345 1.6022856 0.9627306 -1.6453748 1.2667519 1.8960792 2.843921 1.1064954 1.2259603 -0.9893855 0.42533657 -1.4758594 0.0014018491 0.48690528 1.0578449 1.3431629	(2E)-hexenoate is a monounsaturated fatty acid anion that is the conjugate base of (2E)-hexenoic acid. It has a role as a metabolite. It is a conjugate base of a (2E)-hexenoic acid.
1102	-0.23007919 2.0501268 -0.19050953 -1.5281556 4.6890044 -1.9522614 -2.3323357 3.6312253 -2.127233 2.2552338 0.94514483 -3.0459347 -0.608431 -1.9052607 -1.955194 -0.80077946 -0.58962196 0.33850983 -5.008447 0.40902802 -2.8924701 -2.3710024 -2.993892 -5.5018167 -0.012664825 4.0256357 0.23816203 2.5391757 -1.9155073 -2.637858 0.46040213 -1.7338308 0.20670786 2.68159 1.3859903 1.6814609 -2.8869996 5.314168 -0.9773802 3.0883439 -1.4121196 -3.5795376 -1.0511868 0.30608234 -4.8369246 0.09555412 -1.059498 1.9862514 -0.54885155 3.4032927 -0.15073489 1.2297347 1.4356253 1.9084673 0.5806962 -2.823381 3.3475323 -0.16136758 0.11124819 -3.6836076 -1.2526131 -0.7804688 4.2851543 2.8426 1.0028148 -0.47679415 0.74879944 1.0258245 -0.85439825 0.7710825 0.4190759 0.87871385 -2.6209784 1.6432416 -0.79392886 -0.3808041 -0.5428393 2.127747 1.9380946 2.2049532 -3.8551831 -1.4465394 -1.5401852 3.680825 0.9738242 -0.45052516 0.86852205 1.5433347 5.851651 -1.7721314 -0.6646708 2.5621622 -0.0895887 0.90287626 -1.2964144 -0.89473516 -0.34628528 -1.0499874 1.855372 4.4664946 1.4804764 2.9954853 -1.3649935 0.2520876 -1.1791378 0.4897288 1.7927352 0.45007357 1.8979484 4.0128884 -3.2400255 0.48781985 -3.3705351 -0.6211575 2.3153133 -2.1032 0.10962128 0.42266467 0.5259528 4.157326 3.3654327 1.4423548 -4.532495 0.36368287 -9.043515e-05 -4.564402 2.8958802 2.7257814 0.6920894 3.8024936 5.244694 -2.753635 -0.29227036 3.109079 2.733461 -1.2444158 -0.24406353 0.9053141 6.239249 1.5881071 -1.600996 -0.12881413 1.3075113 3.1954498 3.647794 -5.334313 -3.6992826 6.6613064 -6.0710444 1.4936826 2.9382374 1.1602784 0.07990931 1.7066706 -3.2666283 1.8190082 5.6167607 3.625164 4.9104586 -1.1625258 -3.2442837 -0.67182076 -3.9466813 -3.1966963 3.8853817 -1.0423476 3.1846004 2.7417307 -1.514141 1.3890984 0.5513367 1.7339343 0.2656715 -1.2670078 0.25351667 -1.5658448 5.5756807 2.6507041 -6.8745036 -6.508086 1.9383371 -0.51639014 -1.4465014 -1.0433328 4.738357 3.2275043 1.15635 -1.1273428 2.178687 2.458804 3.385894 4.2912006 -1.5457743 -0.3077649 -2.50382 1.8644278 -0.6599551 3.1110852 2.2716737 -0.76742756 -3.0113535 -3.0014272 2.315796 2.3405535 0.30973434 -2.177993 -0.47243202 1.2338244 -0.4925087 0.58669734 -1.5859176 0.79362714 1.5444508 -3.4293656 0.38918796 0.847217 -3.1305907 -1.5483148 1.0529586 -0.374359 -0.009827845 1.817499 -1.2595239 2.8290346 -6.22408 -1.1009045 -2.9287715 0.09771549 -1.4116589 1.7032621 -2.051125 0.8612728 -3.4203382 -1.1968243 0.4558189 2.2073026 4.522554 0.62580633 0.6107622 0.86920047 0.1665194 0.3939423 1.5139979 0.9659127 2.6651292 -0.27758318 1.8826518 -1.2068819 -0.48217458 2.6828506 3.985898 -0.13426986 -0.09868556 1.2195272 -0.87991786 -1.8813986 2.2543707 -5.540952 -0.9890377 -1.704917 1.8912561 -2.8632581 -0.7344193 -1.6328093 3.5744565 -0.62320536 3.0954359 -0.16502659 3.6680737 -0.99291337 -2.4865623 1.2083637 2.1993988 -0.012880415 2.3949046 2.364471 -1.4092597 -2.677561 1.1370425 -0.05369147 -1.0891447 -3.3407917 -1.3353745 -1.9318587 5.2646723 -1.0759523 1.1024263 1.2813998 1.8094957 -0.24904773 4.4374347 -0.3056828 2.3995647 0.21117558 1.4381518 -4.3257284 1.7632221 0.71622 0.9142389 2.547384	Spermidine is a triamine that is the 1,5,10-triaza derivative of decane. It has a role as a fundamental metabolite. It is a triamine and a polyazaalkane. It is a conjugate base of a spermidine(3+).
2733	-1.5617812 2.5167122 -1.766056 -0.4753596 0.7018578 -3.1716218 -3.9974036 1.4522481 -0.112964794 -0.9434286 2.8239803 -3.556767 0.25442517 5.4997516 1.7650282 -0.8559802 1.8199915 0.68140787 -6.139538 2.831723 -3.0893965 -2.102395 0.44066262 -2.502329 -0.31806526 -0.96620774 -1.3294996 3.2831345 -0.8957717 -2.3003602 -1.6707413 -1.250413 3.6163955 2.9063845 0.98974 3.3786302 1.2093033 1.3731107 0.45626017 -0.74085337 0.03498949 0.09571566 0.20402883 -3.63916 0.012012266 -1.4407966 4.0339794 -2.1879022 0.32600626 2.1203825 2.756425 0.2084083 2.0949984 2.0867572 -0.65944076 0.20912048 -2.5731082 -3.301462 -2.6060684 0.5073189 -1.8179097 0.889745 -0.3558635 1.1128751 -1.0513047 1.3099242 -0.3274901 2.266107 -0.3444104 0.89579576 1.3828769 1.1450866 0.25318554 -0.5994792 -1.2630845 -1.307964 -2.1182404 4.2775836 4.202459 4.6178055 1.4347974 -2.6123118 1.3735638 0.19731852 -1.1771476 -0.2076239 0.44391382 0.33608603 3.8520513 -1.7442821 -0.987829 -2.7582476 -0.22393794 0.78217554 0.41668445 1.0157628 -1.0885216 0.23745619 -3.5161328 0.28604808 -1.3116874 -2.5601976 -3.8552442 -1.449229 2.8364904 0.9847916 1.2088132 -1.8089153 0.30437025 1.0385876 -1.8625988 -2.517029 -1.352492 -1.1846598 3.763969 -2.0603592 2.0173187 -0.12897012 0.59732586 3.8390658 1.9416945 -1.5921167 -4.234323 -2.5394456 3.7465143 -2.8092847 3.1614792 1.8227645 -0.4536264 1.4653579 2.7084646 -0.8435264 -4.736469 2.685168 5.5169005 2.353866 -0.41223747 -2.4213734 1.3080531 4.384688 -0.49257508 -1.5900705 0.6500039 2.6779993 5.252791 -2.3893971 -0.89918995 2.0298238 -3.6751277 -0.55119914 3.6044428 -0.6280022 -7.063598 0.39341313 -0.43393844 -0.9291507 3.4070022 -0.60138226 -0.51076245 -4.1354184 0.39710683 0.33588648 -2.6393056 -2.246302 3.757375 -2.8324444 5.978524 2.3260045 -1.5761087 -1.5502067 -1.0815315 -0.04265722 3.559319 -2.4338167 1.954766 -1.6859286 2.2279801 -1.4676023 -1.172125 1.5373625 2.9882593 -0.63798535 -2.7449725 -1.1186811 3.012593 -0.7337282 -4.2199574 2.2920005 -0.06400529 -1.2584668 5.7433996 -0.1639005 -0.5319977 -0.8397118 -3.1130104 -0.3711241 2.6549282 -1.9949218 -1.6408949 -1.7413658 0.85434747 -5.1140985 1.7554331 1.7466488 0.44978064 0.9063154 -0.35618737 -1.6364073 2.8535438 0.9444602 -1.6928203 4.392678 1.4702325 0.5453193 3.7672782 0.81467265 -0.53144175 1.9091486 -2.6092856 -1.2924316 1.2667283 -5.7583275 -3.5188313 -2.3404129 -2.9436662 -0.3154762 3.4654598 -4.4763565 2.122098 -3.0054162 1.6003752 4.218975 2.5886402 -0.5552933 -2.0453184 -0.40620214 0.63379025 1.2202221 -0.405141 0.34227544 1.2934395 -4.509852 -2.729735 0.7455281 -0.5799895 -1.708946 3.3028708 0.74063355 -2.3448951 0.860464 1.588395 2.4908397 1.9492158 -0.5851579 -2.9503272 -0.32278538 2.2087207 -1.8197675 0.6012322 -3.8828347 3.843382e-05 -0.9979138 -3.0938935 3.1577156 -4.815765 -0.36111286 -1.1712928 0.15774797 0.5156494 2.0116339 2.2003877 -1.6571509 -0.13243961 4.454807 5.6061697 -2.1018212 2.5735042 3.479093 -0.4289318 -1.0808047 -4.8525214 -3.8342924 -2.2619004 3.941236 1.0181712 -0.91060066 0.70553166 -0.48581052 3.4871519 -0.44473666 0.08458553 1.334227 3.636979 -2.5065284 2.3341436 -0.48742208 0.5127347 0.9285372 0.5664761 1.2718903	Chlorzoxazone is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-ol in which the hydrogen atom at position 5 is substituted by chlorine. A centrally acting muscle relaxant with sedative properties, it is used for the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant and a sedative. It is a member of 1,3-benzoxazoles, an organochlorine compound and a heteroaryl hydroxy compound.
440435	-3.4470046 6.0468264 0.8361875 0.769244 1.172444 -24.294722 2.491861 1.2209663 11.037361 4.2558327 2.0417461 -6.9535575 -9.901541 5.9896836 7.5111756 -4.980968 2.3407426 -7.7636 -23.472023 12.041842 -10.354836 -13.911035 -8.580513 -6.0858383 -6.926525 1.4526695 1.7196641 5.8073726 -2.9713838 -4.2330003 -1.1730175 0.05310425 2.8322718 12.377325 13.602572 3.651264 -5.606232 10.465971 1.9369943 -0.69260156 -9.846611 4.1930456 0.15173857 3.52996 -5.6864233 0.21926507 2.3865 2.7812564 -3.6785014 20.568893 5.970604 1.4608184 11.083312 4.458597 11.746308 4.7518888 -7.5312138 9.788489 -4.24339 -3.5516531 7.2475767 -6.546574 0.8038133 4.0219755 -10.302773 1.0487494 5.1430664 5.325979 1.0029987 -5.5105457 3.8605592 1.7310607 -7.881968 2.872832 -1.1244903 -9.391524 -17.676323 13.041793 3.523346 6.92704 -5.559831 -9.518141 -5.3754864 5.345635 4.1883955 -3.8520622 2.2532349 4.46171 7.9640775 -2.1185846 -0.6395353 -2.4305806 -4.191778 5.460898 -1.5566024 -3.4119139 12.632641 -1.2131335 -0.74873126 -1.43328 3.0785782 -0.15049067 -15.226529 1.681658 9.4671955 3.196099 -4.316117 -0.8839692 2.5112996 3.4723065 -13.876474 5.5191107 5.2557635 -3.4302726 11.734011 -7.4101515 -2.040548 6.797201 7.707178 12.261691 10.954655 2.547851 -12.026869 -9.551007 8.825746 -15.416501 17.654736 5.3385596 -11.607046 8.206738 1.0049126 2.4281313 -9.045955 15.535817 18.887764 2.7955139 8.554971 -5.118068 13.669367 12.318205 -8.266562 -1.5550551 3.644129 2.771364 22.995317 -5.739244 -9.874571 14.854716 -9.095996 0.34582597 10.652659 -0.88904923 -3.2498147 -0.18133771 0.29529554 6.4652143 17.270592 5.1808085 16.428112 -3.3916106 -15.644851 1.0885233 -10.119228 2.9998047 4.8096795 -4.3476086 26.090141 6.2480416 -12.313199 -3.3196769 10.159787 10.212572 9.365081 -1.3913205 -3.0481708 3.0119627 14.900112 13.873138 -3.3524678 -1.3730867 -9.24327 6.537459 -11.32399 0.6029404 2.4392462 0.659671 2.984852 -6.9798813 4.675894 -0.6630545 9.082601 7.1590924 6.671738 8.151959 0.09891556 3.1970904 6.70053 2.040266 0.3748833 -0.42844513 -2.8770792 -6.386372 9.1436615 14.7857685 5.197404 2.3551095 -1.325136 2.1372411 1.7147422 10.1915 -0.9117308 -1.5205808 -7.494371 -1.7676172 -0.7480401 7.2941065 -1.6615524 -2.9240458 1.8136556 -6.396623 -5.402085 -2.2148292 -4.9490533 9.386072 -2.8171432 -12.244724 -7.9126554 5.9939275 5.1638584 4.836875 0.2986349 7.0649796 1.9701543 3.7758777 -2.4979632 1.6569961 11.101686 -0.098728806 -14.673097 -6.3425174 -3.4772558 -2.986399 -3.0905027 0.36532533 4.352793 1.9548224 6.3856215 -8.923612 -4.550846 -3.851306 3.1651082 4.911649 -4.7901907 6.277503 2.372864 7.48465 1.5212401 -13.885145 -4.739061 3.5276668 -4.9657154 -5.887829 4.473424 1.51453 0.42094824 -6.8787827 6.6075 5.822942 7.581595 1.5623612 1.1672297 -0.5456396 1.3577784 5.4924374 15.9446745 11.175458 -1.1466695 -7.3381214 8.744117 3.5335662 -2.6925137 -3.7659543 2.0718584 3.6330125 13.449786 -11.381588 -1.6208576 -4.1210675 14.456509 4.5055995 9.815171 -10.463631 17.524242 -2.8814795 1.0742381 -13.646667 -3.111481 -4.659513 11.502203 3.969518	3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine is a glucosamine sulfate, a glycosylglucose derivative, a N-sulfoglucosamine and an amino disaccharide. It is a conjugate acid of a 3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine(3-).
92136191	7.897146 23.095736 -3.3735611 -11.43235 1.7343793 -16.940718 -26.58542 10.097728 -12.537321 13.277594 15.958377 -12.140805 -3.6012154 21.412687 2.2297156 -5.6030693 14.903135 7.5467243 -20.33536 14.791768 -15.894103 -5.510278 -13.397054 -22.761929 -6.4564157 4.1251616 0.44717395 31.938517 -7.722536 -11.605069 -1.7175666 -8.205992 4.5860047 12.124517 14.974888 8.374245 6.0828543 15.853741 -8.163632 0.6508977 -11.042133 -0.47881192 15.316465 -3.280818 -12.634699 -7.6440005 16.126965 -11.165093 -4.9237194 6.7393837 20.822115 -0.87158984 15.115845 5.4320135 -4.5308514 -2.2261307 -4.466629 -7.271447 -13.854237 -2.8848891 5.92153 -8.90811 -7.8401318 18.205372 2.3717284 2.3363314 -1.2866963 2.3220825 6.375847 -5.298706 -0.73798156 6.672247 -6.2486477 0.83922374 -1.0411057 -2.8142202 -10.01786 29.77975 14.691493 14.091873 -5.7721395 -14.688646 7.1134696 7.6143823 0.88393104 -10.852627 4.004139 -4.4235077 30.095778 -18.528427 -3.1706228 -10.432703 3.2155962 -2.950833 -10.37358 3.5823312 -7.249615 -2.9717731 -12.588527 0.93734735 -0.35142672 -12.030622 -18.515543 -11.191947 8.939554 9.927875 -1.3092241 -14.906414 4.9311295 15.471022 -11.741269 -7.2973676 -14.225949 -6.8883576 23.073809 -12.643522 0.6374664 5.796287 12.004164 17.767298 12.639667 -0.6785547 -11.968392 -0.2689738 23.197174 -34.316166 21.2426 24.327711 -4.588051 11.607032 16.856829 -2.491437 -22.851591 11.984189 23.653017 6.9706016 4.6452527 -5.0996027 12.650136 14.742865 -1.9767863 1.1873256 3.7707796 16.082067 25.308834 -19.098467 -7.696281 19.262957 -19.492954 4.63397 18.2897 -10.58348 -25.105751 0.27280778 -8.741131 3.8689008 11.346451 10.087544 20.172201 -18.27811 -23.807957 0.50189996 -15.891125 -12.683574 10.47192 -11.285534 29.872538 14.645307 -12.212965 -0.004374251 -0.89569575 2.237417 14.573248 -2.8603191 4.3388586 -7.1681833 13.828947 7.061674 -16.622189 -2.4221153 16.914494 4.3559966 -17.652687 -1.0386571 15.332412 3.1213858 -10.965598 3.679341 0.71663713 8.893844 21.471743 4.987286 2.510017 -4.7164497 -12.923237 4.338586 10.602764 6.019979 3.820012 4.6941576 1.0494092 -15.924233 5.6642785 11.469604 10.630518 4.679273 4.7272906 -6.7278543 10.230098 10.230219 -1.5910976 9.658689 5.2399035 -7.807086 12.62269 -1.2862474 -5.198112 -11.314964 -3.8940492 -9.998192 9.723142 -14.666752 -17.781084 -3.930441 -24.34494 -1.7965486 4.971554 -6.1199512 -4.503519 -4.4024787 4.227009 11.590109 7.823468 -6.07928 -1.511157 2.5867548 6.6082516 0.47662136 -5.5825305 -6.848711 0.005806096 -18.497751 -15.1307335 0.60868573 -1.1256998 -8.258305 7.4215107 2.240602 -15.944652 6.2638545 16.8144 13.468176 10.314312 0.37322927 -4.316922 1.5262327 22.715443 -18.589233 -8.619897 -20.951525 -3.5574439 -11.289004 -15.975374 6.461795 -14.641801 -6.537522 -6.068511 -4.4492855 9.252763 8.780092 -4.6275854 -0.21669276 4.5101895 16.022486 28.64448 -0.7108083 3.842102 2.052722 -6.664505 -6.5825877 -24.906229 -12.211177 -14.220239 13.725043 13.055888 -8.716305 4.084282 -8.301754 16.789558 3.5915284 7.414341 -0.17898315 27.835526 -5.935869 9.541126 -18.584442 5.2250896 -2.054489 0.3921492 16.927485	(1S,2S,5R)-AH23848 hemicalcium salt is an organic calcium salt that is the hemicalcium salt of (1S,2S,5R)-AH23848. It contains a (1S,2S,5R)-AH23848(1-). It is an enantiomer of a (1R,2R,5S)-AH23848 hemicalcium salt.
12305894	6.788359 5.6016293 0.08225231 -3.7378874 -7.381027 -6.190356 -3.0969362 -1.8002177 6.643375 10.642341 11.366597 -10.274581 -6.273467 15.681227 6.3318777 1.1984894 20.452877 -5.3860407 -12.798559 7.3814206 -3.4416542 -19.944096 -10.148533 1.7596618 -10.542221 4.650713 0.37809804 17.242403 0.43096417 -10.594071 3.2727342 1.8672655 -2.0719388 9.734152 15.195646 -0.21306933 -2.7301955 7.7701397 -7.2667737 0.049836695 -10.564825 8.013129 20.533804 -5.2577634 -4.194488 -0.7705328 0.7651563 0.277232 -3.6862066 6.752225 9.19825 -9.028317 7.7669687 0.9362848 4.5646625 14.637012 -0.5443318 13.403654 -1.9921228 -2.0060291 12.530315 -10.26862 -4.4832163 19.034374 -8.352729 -6.5607557 4.4828544 6.219218 0.8574872 -6.7447314 -8.083305 1.4859658 -13.626968 -1.4762137 6.689674 -6.4090953 -1.2928517 12.981474 5.1165156 6.335136 -4.7679005 -2.62765 -3.1181931 10.854233 4.7863626 -6.925435 3.9258487 -7.046987 12.0217085 -2.284521 6.646416 -2.150136 -5.082749 3.8272495 -0.48319197 7.443099 2.4680526 6.1629515 -10.243655 -6.019486 3.789336 -13.788826 -8.499026 2.2935004 8.346925 8.992859 -10.507667 -11.513295 -4.2975807 12.235849 -12.508789 9.235332 6.2345433 -1.7238222 10.774156 -8.722291 -0.088853985 -2.037586 9.028475 12.214311 5.0643535 5.925321 -5.033881 -2.6652312 13.251905 -15.611376 11.316591 4.8459945 -7.1987123 11.081812 0.041317597 3.3881655 -14.382204 4.12763 14.902264 6.9325395 4.114212 2.3185444 15.573479 11.604121 -9.633738 0.4198558 2.1169503 5.284844 5.9021516 -11.458685 -11.7156315 7.340857 -6.37534 -0.18863167 -6.5000606 -2.7764497 -9.975701 4.4199967 8.494752 -0.92565536 7.9381657 7.3307123 12.115038 -6.493545 -7.1415973 2.3092673 -7.0176163 -2.7590764 -16.46956 1.1987216 16.16564 3.9149523 -11.4214115 -6.5439672 4.6828694 10.103022 2.0673466 1.1113838 -4.027058 -4.0829935 -0.31473792 10.771144 -2.7087955 2.7032464 -7.424593 4.8486853 -11.439225 0.10600448 7.123352 0.7788743 -10.005166 2.1643028 3.9522233 1.7201285 11.75843 6.756241 6.1599283 -8.635474 7.597085 1.7526484 10.155579 -2.0045195 3.0553832 4.1674957 4.165351 4.7495313 6.718996 12.777341 4.346723 4.6323185 9.048213 -1.0939496 5.6484866 9.27409 1.6932893 0.42672804 -11.448283 -9.704188 4.5464334 2.4653952 -0.7101533 -2.5412278 2.8975105 2.7721746 6.730202 -7.0910764 -7.1974826 0.76758456 -0.41652074 -13.265999 -4.8425336 5.5297146 2.7561085 10.362808 -0.4641723 3.8069599 3.7776082 -5.614412 1.732398 3.9398985 5.8215847 -0.454615 -6.480981 -15.700758 -7.033939 2.233699 -7.9333816 3.7612505 -7.6479797 -3.2867804 -1.6770356 8.147402 -5.809253 -8.2852125 1.6926931 2.1857257 -6.5150123 2.4523091 2.130657 13.398522 6.7064533 -5.9892154 2.8759105 0.71207714 -12.91308 1.2069027 -7.136325 -0.007775679 -4.1949544 -7.529887 5.989604 -0.19638886 7.734768 -6.273267 2.1646857 -0.7646796 -4.9800463 14.2520485 9.920812 1.0255761 -4.279264 3.0767689 -2.7379687 -6.415796 -13.80595 -2.8657672 1.1320316 0.2683633 -0.79875207 -7.605255 -15.50665 0.31423372 13.231312 5.890843 9.304184 -5.665618 20.812819 6.534823 -7.0577817 -19.081606 2.644098 -5.267051 5.1330376 9.4894	Acacic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy group at position 28 and hydroxy groups at positions 3, 16 and 21 (the 3beta,16alpha,21beta stereoisomer). It has a role as a metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
439176	-0.50198215 6.8747244 1.1292006 -1.0961696 4.640741 -11.472687 -6.5018053 4.0997663 5.521816 5.0034013 3.598696 -9.325437 -3.463532 9.5766945 4.965359 -0.7670841 2.4512992 -3.499131 -16.210745 4.887061 -6.7395782 -5.130373 -10.772767 -4.047916 -5.759641 2.1513238 -2.650108 5.74073 1.0552776 -7.6016045 2.4276655 1.9093759 2.2544217 4.2262516 10.134639 -0.7407263 -1.535188 6.214192 4.367684 -2.842835 -5.0726585 0.047583774 -1.086864 1.2911109 -5.118374 -1.24789 2.3736832 1.2730759 1.1295992 6.298128 5.685368 -3.0533519 4.573825 3.784886 6.2184606 -1.9945538 -0.24969669 -0.9340685 -3.2774582 -4.030143 -0.8729033 -4.188979 2.8648553 3.1546056 -5.084579 -0.9043405 -0.06912292 2.461303 -1.9387949 1.2822244 -0.14014171 -0.10505009 -6.050756 0.53888303 -1.4650033 0.6377302 -6.6978965 4.9786315 1.8687656 2.3065321 -2.6390772 -2.2539322 1.0532851 5.8735743 -0.25026682 0.35787764 5.1871805 0.98602176 3.377128 -5.863688 -2.0427053 -2.1622794 1.6719394 -0.94559467 -1.7943906 -2.0342422 1.7096347 -0.1063689 -0.5179568 -1.3141965 0.700849 0.70279825 -5.790565 2.1241953 4.776757 -0.19960728 3.7270653 1.0361618 0.8171911 6.3866796 -4.735276 0.71991086 -1.9457898 -3.8783398 8.031733 -4.2751913 0.37661135 2.5454607 10.326993 5.613077 7.34651 -0.496046 -10.41968 -0.96266246 6.792072 -7.5319867 14.394773 3.5782812 -3.4893706 5.9781566 1.8534614 2.44275 -7.351426 9.378976 12.804588 2.4028363 1.7626263 -2.0220485 9.260447 9.154159 0.57275796 -2.3175037 4.726418 6.4115863 10.656652 -3.2592049 -3.9093962 10.45503 -11.308894 0.821795 6.7411757 -0.041291207 -11.1472025 1.1391331 -2.5154815 0.15552469 7.8937306 5.964636 8.904067 -5.1739097 -5.0337124 -0.63149256 -8.613972 -4.0735416 2.1306953 -6.374448 15.929662 5.367731 -2.149228 -1.2932069 1.1968286 -1.607764 7.049709 -4.052728 2.9914496 -1.1174852 3.7637599 0.06585929 1.8571572 1.3628132 -1.3932941 -0.51747644 0.14695124 -4.0757356 7.596222 -2.2622805 -2.1426115 -3.7576418 0.0053956658 -2.989291 10.428584 -0.67106164 -1.2999415 -1.0902978 -3.3139133 2.109916 -4.111315 -4.2705555 1.660893 -1.922477 3.008983 -3.4790554 3.9917238 6.8000283 0.93558884 1.2423987 1.3773758 -5.4267635 5.2590437 4.030741 0.8110676 3.4845183 -0.007953823 6.4420605 0.14228773 8.492659 2.080317 4.6613803 -0.032335643 -3.6732342 -0.04640737 -11.816428 -3.4677207 1.950412 -6.0745955 -5.3690143 -1.0499234 -4.573134 3.1699483 -3.5706878 -0.4930175 4.1924033 -0.27305865 -0.375964 -1.0555936 2.267921 6.1538796 0.015157368 -0.68253773 -2.2123175 0.8925161 -5.381095 -3.3924897 -0.5030217 3.453427 -0.0020314604 2.9858625 -4.296737 -2.0475578 -3.0651546 4.5112724 3.9720454 2.7092063 0.5923308 1.2903608 5.6939397 0.24812694 -11.304633 -4.2041416 -2.3525543 -3.138155 -2.4362772 -1.9073408 2.3518858 -0.5515972 -1.3118398 2.348994 2.500298 2.3672812 2.1605904 0.9907809 2.0849538 4.8237605 2.028095 11.514182 0.47671223 3.848834 -2.8446522 -0.68087494 0.7674595 0.97486854 -4.3734293 -0.02342765 0.6155931 3.5162532 -5.6270714 -1.444136 -4.6357207 2.9182546 -2.5979824 5.1826525 0.57115287 7.031464 -3.471577 0.8344366 -6.1744976 -0.6826777 1.3680078 0.12125594 0.13963044	5'-S-methyl-5'-thioadenosine is adenosine with the hydroxy group at C-5' substituted with a methylthio (methylsulfanyl) group. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an adenosine.
60149	1.7826049 9.862952 -6.0245624 -3.0664616 1.8812037 -4.194756 -14.038561 5.9097896 -5.543737 2.8692155 6.9979806 -10.204756 -2.3309026 14.256496 -1.2094158 -0.8634926 8.689697 3.401212 -10.437583 7.4128866 -9.314319 1.4308872 -6.0170436 -10.267439 0.09530434 -0.41770965 0.3039296 12.001801 -4.2357163 -3.963558 -0.77883893 0.7336211 4.902907 7.233775 -0.09684396 2.2408686 6.2479067 2.9892304 -3.524209 -3.27284 -5.291415 -0.2296304 7.155083 -3.379702 -4.488584 -2.1469142 9.501644 -8.125277 -0.35088164 -0.7967969 6.2934456 1.1738572 4.7845464 2.3385105 -7.1140876 0.9324493 -4.1474376 -6.6078877 -7.6369967 -1.5169926 2.5829287 0.1320415 -1.5981032 4.7649713 -2.2339642 1.6783946 -1.2111642 1.1739751 0.11016747 3.3407383 -0.3302982 2.4033675 0.44445044 -1.6015185 -0.76108897 -3.858726 1.0089228 11.672294 13.875793 9.598472 1.0583894 -7.9051914 1.6405925 3.1579127 0.36864856 -6.5276833 4.3766456 0.18658125 15.940587 -7.3600264 -2.535053 -7.8050547 -1.8942372 0.20312102 -4.0339103 6.5390563 -5.1691885 -1.1586293 -8.989158 4.1563067 -3.0166914 -7.1074452 -10.707178 -2.316078 5.9104033 3.770041 0.25527728 -4.282768 -2.5033872 7.5960712 -3.3835502 -4.16943 -2.0139384 -3.1741061 11.337546 -8.634286 1.6341609 1.999694 3.5805745 8.597883 0.98515844 -3.40842 -10.096063 -0.13967276 8.968695 -8.468025 10.180874 8.738267 2.8417556 6.1333294 8.167485 -0.975756 -15.57278 6.120198 13.684487 4.0848894 1.6312771 -2.5134997 2.2844772 8.033169 -2.6156437 -0.18696028 4.471628 6.5161357 9.859174 -5.980799 -6.3702555 8.777051 -7.9851885 2.159623 8.4011 -4.99776 -10.618858 0.5733204 -2.3330035 -2.3592272 7.1297193 2.7002194 2.1690376 -6.8953886 -3.0763857 -3.5483057 -14.137069 -3.772777 1.2770154 -9.802001 16.415249 3.096118 -3.3325102 -4.0003753 -4.4459324 -5.1679764 11.740185 -5.1751356 5.2341876 -4.925023 1.8234633 0.9823314 -7.194001 3.8391688 10.869822 1.8464797 -4.979593 -1.7517459 9.118409 -1.0095695 -5.3001375 4.039431 -1.5345278 2.182955 14.35687 -2.273936 0.934266 -4.330306 -8.191419 -1.1199114 0.75732476 -3.0130937 -1.0152189 2.139331 7.131964 -10.363259 1.2079052 1.7110928 3.4509714 6.9715824 1.1991142 -4.9875007 6.086376 5.260246 0.37145418 7.599193 3.331167 3.796954 9.933813 0.76475984 -1.2805365 -2.6488647 -7.7764635 -2.0212512 8.747289 -14.329912 -9.6473875 -8.074085 -8.112774 -2.5479255 4.6896634 -7.185795 1.9386928 -2.9222498 0.40278575 6.3026485 5.5317492 -1.6891505 -2.113099 2.2019327 -1.1266813 5.1308365 2.8258703 -1.375699 1.2816737 -13.673007 -9.8674965 3.3160884 -4.027517 -3.8069289 7.895524 4.778289 -8.635836 2.580247 8.888404 8.561897 9.611914 -0.75891995 -9.821608 1.7753927 6.5782623 -8.584596 0.8104652 -10.3913145 -3.2218394 -1.8036106 -8.3590975 7.166596 -12.068624 -3.5440478 -4.5219846 -1.2528855 3.0337152 6.514746 3.2043507 -2.8051074 -1.5691562 9.436127 16.28375 -8.134925 -0.1299502 3.2869875 -6.185853 -3.4308019 -13.661275 -9.049376 -7.660778 5.9143333 3.1541443 -5.2797794 0.86275715 -3.1124196 5.1284537 -0.4404269 0.12157801 -0.4789869 14.500259 -5.2558618 4.2178197 -7.9861894 2.6366944 0.83851 0.42302516 5.9394894	Sertindole is a phenylindole that is 1H-indole which is substituted on the nitrogen by a p-chlorophenyl group, at position 5 by chlorine, and at position 3 by a piperidin-4-yl group, which is itself substituted on the nitrogen by a 2-(2-oxoimidazolidin-1-yl)ethyl group. It has a role as a serotonergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist and a second generation antipsychotic. It is a phenylindole, an organofluorine compound, an organochlorine compound, a heteroarylpiperidine and an imidazolidinone.
9877761	-3.0257304 0.78930837 -1.5136963 -0.24007484 1.5354412 -4.3932333 -2.0212038 1.8121438 -1.4894263 0.26099703 1.3413568 -2.756501 1.4725865 5.363917 3.7862098 0.89199764 2.3987424 1.2397898 -6.148299 2.8781617 -3.1720958 -1.3050023 0.97588205 -3.549635 0.6790198 -0.8934083 -1.3823335 4.358007 -1.3244673 -0.6365645 -1.7199911 -0.7091531 2.6309338 0.9568306 0.55052686 1.7507915 0.59724885 1.766282 -0.28793043 -0.6380266 -0.048844475 -0.3632238 -1.1234087 -2.9768183 0.38044715 -1.4474059 4.5804973 -0.9857849 1.0376341 3.3563268 2.5622675 -0.03640759 2.6304333 2.5482197 -1.4843965 -1.5891478 -3.2936559 -3.0146775 -2.2365627 -0.67877775 -2.820927 1.0294081 -0.49233907 -0.8746661 -0.98891056 0.5680928 -1.2689149 -0.7033662 -0.88532054 1.8591009 0.9523084 1.3340892 -0.113645166 0.23420702 -1.6131077 -1.2077737 -2.492357 2.388142 4.7487297 4.0454264 2.1134157 -0.8671582 -0.2097858 0.16942501 -1.2636195 -0.77169484 1.7264906 -1.3772227 3.3175752 -1.021181 -0.57859606 -2.6280866 -0.94431806 -0.3341939 0.77099377 1.3658057 -0.819073 -0.28571454 -3.7199564 -0.14738023 -1.2133032 -2.1434608 -3.9719944 -2.2213306 3.1385648 -0.009491503 1.1285077 -2.607276 0.4498248 0.84690624 -1.4266355 -3.3643863 -2.0939045 -0.11972089 4.695677 -3.2334118 2.7362533 -0.13584322 2.142115 4.136958 1.8422493 -0.97598 -4.4955587 -0.52118176 4.6784625 -3.7439108 2.3870053 2.8670728 -0.6676355 2.558856 3.4978182 -1.8297632 -5.2419634 -0.071435615 5.1362333 3.1419516 -1.0123117 -5.030553 1.7898823 5.0818315 -3.3705754 -0.62624735 0.13340536 3.3056176 5.9011216 -2.7883847 -0.53439033 0.6378366 -4.6724515 1.8371323 3.9923358 -1.1999849 -9.011584 0.4137237 -0.7003915 -0.16530782 3.5511205 -0.8540984 -0.59140843 -4.0256886 0.65857315 0.76643854 -1.3533353 -2.5928097 3.1717064 -3.158041 3.572696 1.4859687 -0.29774505 -2.125481 -1.55136 -0.23057222 3.9800463 -2.6685028 3.2629952 -2.0376046 0.3956374 -0.488651 -1.9016485 0.72375524 4.9781313 -1.1425114 -1.8821697 -1.7459759 3.712992 -2.217313 -4.1643662 2.0787828 -1.1163793 0.4294852 5.5941744 -1.1549896 -0.14187872 -0.25390464 -4.898437 0.7107949 3.044912 -1.5711092 -1.485714 -1.7556918 1.9182019 -6.6124544 3.5444129 -0.008356981 -0.65552497 0.50323004 -0.6231183 -0.869426 3.0116134 2.112242 -2.612424 5.734133 0.39162782 -0.023808338 4.7845273 -0.009616509 -1.2921122 2.008052 -1.5571834 -2.0077565 1.8840507 -4.8521204 -2.3365645 -1.4689325 -4.446743 -0.32647493 2.7582884 -2.7088768 2.4435887 -3.2176073 1.3431041 3.5681705 2.1520221 -0.15185857 -1.7276945 -0.74142414 -0.48564842 0.7262053 1.0550822 -0.22509177 2.3365052 -4.1738324 -2.268133 0.014808057 0.7939084 -1.3497468 1.5165163 0.9815441 -1.4206257 2.8054268 1.4843019 3.4577935 2.1885264 0.49256012 -3.7615337 0.47961962 1.7058142 -6.0879607 2.0560694 -2.491274 -0.38389573 -0.89621013 -3.3614764 1.0443827 -5.5071383 0.21859759 -0.09034068 0.8279799 0.902458 1.7098753 2.0986128 -1.8021903 0.055849217 7.388235 6.2225485 -2.6088147 3.4786901 2.7668924 -0.21324117 -2.0986078 -3.759146 -5.3705993 -4.6789403 2.3821757 2.0880334 -4.232415 1.8679684 -0.9168051 3.2916534 -0.85765946 0.7431625 1.13648 4.4051647 -2.4998345 1.5025891 -1.1500452 1.3163913 -0.011300445 2.1621056 0.9009815	5-bromo-3-hydroxyindole is a member of the class of hydroxyindoles that is indoxyl carrying an additional bromo substituent at position 5. It has a role as a chromogenic compound. It is a member of hydroxyindoles, a bromoindole and a heteroaryl hydroxy compound. It derives from an indoxyl.
452544	4.7326164 9.566856 0.5850941 -9.826046 -4.635523 -8.453993 -8.204879 4.7531443 -0.35152367 9.676932 10.447278 -10.757028 0.6033951 7.787518 0.92291236 -6.2846704 11.044204 3.2255766 -21.059208 3.4230323 -4.273592 -17.511786 -5.573972 -9.005263 -6.3464766 5.633739 0.07426025 16.280163 -6.6707945 -13.225794 2.0710583 -8.434983 -3.5356414 10.184209 14.252767 5.5545635 -5.877975 20.836554 -6.492963 6.9865274 -7.4901433 -2.6109886 9.125815 -10.355253 -9.11731 -3.812825 -2.7265027 2.8142843 -1.9639081 11.300354 14.177778 -3.8762188 9.657445 5.230222 7.1633186 1.4644334 -3.8106558 1.5526787 -2.9141722 -1.7835199 4.2844086 -14.717309 -3.6195228 23.609388 1.3097293 -0.25889823 2.7383428 5.5068803 3.5200832 -3.5149014 -4.593898 0.0013380051 -13.497496 4.668768 0.79720056 -2.2194405 -5.3917675 14.825807 5.6363544 11.081446 -7.5892863 -1.6381867 1.3574157 13.906704 1.3400207 -4.872214 8.077107 -0.7058468 21.551811 -9.873275 3.516821 8.327572 2.238667 0.18272473 -3.075354 4.2067327 5.310339 6.205546 0.20597698 3.5600836 7.782609 -6.3268585 -13.370668 0.26953432 -1.6741391 7.8174133 2.258446 -9.260364 -1.1938206 12.506837 -8.230358 8.588411 -6.099531 -5.637636 10.548132 -3.4812446 0.715691 2.7452917 8.570667 14.606349 12.52745 3.8133116 -9.8231125 -1.649349 10.1450405 -24.785742 15.661231 10.568671 1.1700424 13.239145 13.885585 -3.860517 -13.310698 8.089538 19.937775 4.790108 7.2898545 4.200524 22.44994 11.587764 -10.363963 0.6885396 -5.4358773 2.28468 14.283594 -21.400223 -11.159094 12.944024 -12.782376 0.8267498 2.3837473 -0.46247995 -18.27956 5.0802603 -2.280569 2.9995074 12.48261 13.702894 18.530811 -6.2166266 -14.7483835 5.0491147 -8.946366 -9.115536 3.666441 1.2158309 17.869541 12.43926 -15.706799 3.5274765 8.273497 16.70253 0.51506203 2.6836882 -7.1733446 -3.3427465 14.381865 12.033773 -12.175265 -9.938925 -2.0108511 2.8202934 -14.358459 -0.71194607 7.9811373 -0.60834444 -12.460095 8.137496 4.891266 8.523624 8.321294 15.879775 -2.5371282 -1.001265 4.244636 -1.6252024 9.174546 5.1024733 5.582293 6.3141093 -5.814419 -4.630613 5.1179323 13.016572 3.9092965 -4.1226892 7.2283244 0.43019962 6.2099404 9.031488 -2.9538765 0.35873657 2.7563486 -16.05116 1.3142931 -0.89288634 -7.938432 -0.32344252 10.483334 -2.7272475 -2.8047605 1.0599612 -8.159874 7.024026 -19.359875 -4.40195 -5.295979 1.608985 -2.299621 6.7885323 4.5962505 5.7141657 -1.9091266 -9.311535 0.6353072 2.8118615 12.089553 -1.3361391 -8.935763 -6.261646 -4.7453537 -1.7019061 -2.4648073 0.5325699 0.43399274 -2.9821897 1.5230386 1.4752464 -6.408502 -0.407583 6.7715163 0.8151047 -6.440674 2.4348712 3.2553732 0.8679503 7.7304683 -8.441238 -2.0752676 -2.5659597 -4.6270423 -6.9130335 -5.058333 -6.113513 2.0648775 -2.8720315 2.148035 -6.4770145 7.7915554 -6.007445 -1.2383881 -7.4529576 -0.47089624 11.734745 4.4107223 7.906673 -3.8829012 2.1770859 6.2400966 -5.7542706 -15.271258 -4.601337 -5.0217466 2.278362 9.315745 -2.2976396 -4.592095 -0.60329753 12.620579 9.713885 10.089049 0.006674066 20.217794 3.1302812 -0.62502885 -19.185898 9.3387785 -3.3765543 6.2305484 13.581095	4alpha-phorbol 12,13-didecanoate is a phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted to the corresponding decanoate esters. A Trpv4-specific ligand. It has a role as a TRPV4 agonist. It is a phorbol ester, a decanoate ester, a tertiary alpha-hydroxy ketone, a diester and a primary allylic alcohol.
72193822	9.230204 27.369284 5.679915 -12.52083 7.004628 -29.512785 -7.828073 17.570736 -4.1575794 19.702383 25.728203 -21.585165 2.4625623 8.836056 6.799271 -10.95409 10.390318 6.353466 -44.18345 15.69568 -21.343935 -19.340073 -17.248299 -27.481104 -20.878235 13.484725 5.97116 29.140026 -12.665413 -19.166433 1.0149668 -5.695454 -0.6419594 20.260067 31.904741 15.654639 1.8451645 30.454157 -1.5600334 9.356104 -10.945995 -10.160696 -7.518366 -9.161034 -28.758356 2.340728 5.946817 3.0142455 -4.489145 16.069715 28.316917 6.2730303 19.74963 16.722818 21.318872 -12.9478445 2.2715878 0.48555696 -6.98811 -18.00427 4.3913083 -24.103254 11.597483 30.714706 0.31673735 0.08636044 6.8174644 0.5379085 9.59191 -4.9079328 3.8408113 4.573731 -25.061565 13.50235 -2.180486 7.141645 -19.484095 18.576736 9.937045 8.801358 -14.618817 -8.364861 2.516954 20.30879 4.4787765 -4.4135876 13.078279 6.8064137 29.082624 -19.031132 -1.731998 2.6481297 16.073227 0.12276557 -7.36182 -1.864148 13.069053 -2.0977685 9.432878 9.421409 15.536626 12.261685 -17.85412 -3.5603456 -9.587378 4.2987714 1.0429493 3.0033667 12.425251 30.540554 -23.276453 -0.9727311 -23.662386 -7.0924244 13.181728 -1.7865889 -10.449336 10.181698 20.721565 23.807386 32.123928 1.2675338 -24.242203 0.23933785 19.520798 -40.64838 37.354538 29.60424 -9.105584 30.73948 25.12364 -8.060413 -22.17876 22.397911 35.15657 -5.7454786 11.66508 1.3719321 39.62934 18.592377 -6.9747343 -5.212641 7.3684244 21.42618 37.459316 -39.28813 -11.293469 37.10898 -32.835396 3.5998085 16.370298 -1.7951267 -33.490387 7.513366 -11.825653 8.927372 21.451738 30.907825 39.49134 -14.376419 -24.89606 6.5828314 -24.774076 -16.087164 18.971918 -8.785552 33.372528 22.526093 -18.804197 4.966227 7.789436 20.506207 11.437044 -3.5014622 0.41712454 -3.994919 37.943165 12.678096 -12.791401 -13.167973 1.7753289 0.12965854 -11.505938 -1.7445364 24.062096 5.5772514 -5.5562325 -5.8888774 9.40378 7.30192 17.18201 24.585358 2.3658485 -6.4193716 -2.306851 13.547103 7.668416 2.1097343 4.190405 0.9813471 -9.851633 -9.04405 15.255483 15.644807 7.5772724 -4.251469 2.895935 -8.231849 14.33019 10.875565 0.232236 6.7907195 8.365274 -7.3670187 3.3722467 8.231583 -6.8054886 2.1967108 20.24757 -7.585878 -8.489381 1.775365 -13.51036 12.555599 -36.26858 -4.8932433 -15.045842 0.2712107 -4.4194784 5.8711023 4.0233397 14.523837 -9.241453 -11.006753 2.2506359 1.6821196 29.73724 -5.8939657 -11.903856 -10.049804 3.1462271 -2.2720718 1.8036704 -8.176439 13.892558 4.247934 -0.50138146 -9.960247 -8.892136 12.2086935 23.417934 9.101592 4.0410705 4.0784388 1.047883 2.2351377 14.61991 -25.58449 -15.302808 -7.8190684 0.9935904 -14.944528 -7.628531 -7.5663095 10.654065 -1.9331591 14.766043 -3.5794437 18.713692 -9.447941 -5.849993 2.3597271 11.037276 -0.2737807 20.426672 20.667551 -6.02092 -13.527275 9.770842 -3.877895 -6.2396255 -1.4513559 -12.057167 1.9206522 21.370337 -1.5070785 1.6834531 -10.675896 16.398794 2.6822827 19.227434 -2.169089 20.866549 -7.2085648 7.1649942 -21.398228 2.0966763 9.147876 8.067789 10.342545	(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA(4-).
91701	-3.5901144 6.879465 -1.6503941 -2.8323452 2.523025 -7.106564 -8.68988 0.99534804 -3.580633 2.1044636 7.966661 -6.0307894 0.52299666 9.273185 0.45730412 0.686689 2.637981 -2.136157 -12.221567 6.9404006 -11.066404 -0.5252485 1.8897333 -8.555501 -4.678976 -1.660028 0.2694849 8.042864 -0.70458543 -2.429519 -1.0273795 1.4883851 4.361754 6.0640707 -1.0913517 4.1401424 7.561957 2.400384 -1.1000594 -0.19279832 -4.317445 2.6266499 -1.0547274 -4.9798822 -5.3865356 -6.313651 7.8528757 -4.2852473 0.5191787 2.3668153 7.898937 4.5698743 4.522723 0.6750031 -0.34066522 0.8460278 -0.7435642 -5.201047 -5.5085087 -2.5252829 0.049413934 -0.6327396 0.32062072 2.3014338 -0.981453 2.6424584 2.5683746 -0.9820787 2.8389487 3.1972108 -2.07902 5.3647203 -1.687964 2.3091264 -5.1828957 -1.3134651 -4.5653114 4.931854 7.6020184 3.9338136 5.344284 -2.8552985 0.48682237 -1.2730069 0.7845174 -4.2826433 0.9331709 0.95407027 10.71632 -0.43681017 -6.791761 -11.39353 1.2763802 2.2168336 1.3990456 1.742559 4.495642 -0.7328829 -6.0445967 2.6671748 0.9851075 -1.6378616 -1.8674896 -2.4865358 -0.6986275 3.2579193 -0.21023114 -1.040637 0.3799129 4.932984 -4.570683 -5.269965 -3.5449727 -3.0301821 1.2686648 -3.9535887 -0.40716806 3.2839253 1.4215817 2.9066305 4.2616086 -4.2656355 -7.564082 -3.4852135 5.569101 -7.2306747 10.173837 8.4008465 0.1256117 2.3338003 6.0643964 -1.7151432 -10.5472355 5.4370985 7.0022025 6.1360626 -2.696784 -5.7429276 3.2491431 2.9297965 -1.9655852 1.9242923 2.4555945 6.8612533 12.378167 -12.809054 -3.0953753 4.402094 -7.107323 3.1321115 6.1946025 -6.741155 -8.86895 4.6054306 -1.0311507 -1.0164777 4.8964148 3.7690647 2.6480298 -5.765293 -0.06343746 -0.9952901 -4.1377797 -2.3299146 0.95854783 -4.6572843 12.9908695 2.570063 -4.1860824 -4.1406355 -1.128606 -0.8409665 9.359746 -1.347933 6.446703 -7.85068 8.409341 -0.50062567 -5.848446 0.46909124 9.041855 0.59801936 -4.072097 -2.1531503 8.167129 1.0717764 -8.487224 2.645013 1.0532764 2.003358 12.662327 0.30508873 0.6903999 -7.170621 -2.8090954 -3.433038 2.4230816 -1.2001053 -1.9838468 1.591959 1.2859092 -4.5926595 2.242528 3.3128605 -0.3001787 3.1419842 -2.5814745 -2.2585387 7.7968407 4.4664993 -3.182702 4.861271 1.2837152 5.648577 6.5204353 5.2722197 -5.2332206 6.212605 -1.8826079 -2.650263 4.788838 -10.171761 -9.724932 -4.7759376 -8.193061 -0.6807266 4.803698 -0.35547 2.213344 -1.1495098 3.3606658 14.571875 1.1239096 -4.427205 -1.5310718 2.460301 -2.0906308 2.9560673 0.75456697 0.100068286 0.58944833 -1.8050857 -0.84775776 3.204793 0.7757665 -1.7477863 5.1794724 1.2291322 -7.210841 1.4243461 1.0977935 8.4181185 8.33024 -1.5571564 -9.662566 1.4044074 2.675591 -7.3733244 1.6532733 -2.8775988 -3.1093569 0.17892663 -4.2333045 1.8573372 -5.9203615 -2.7843113 -0.68162334 0.67711323 0.94127387 2.1130028 4.6129403 -2.5695271 3.318504 6.9346123 16.25947 -5.105812 3.342618 2.9544942 0.08288991 -1.2274594 -9.258605 -6.1719832 -8.871995 7.575876 5.363561 -1.9617598 1.3043175 -6.074173 1.9543501 0.54176146 5.354241 3.1880906 8.563956 -5.5179167 2.4684415 -7.2386394 -1.179693 5.338483 2.0543296 4.667908	2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid is a monocarboxylic acid that is propanoic acid substituted by a 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy group at position 2. It is an aromatic ether, a monocarboxylic acid, an organofluorine compound and a member of pyridines.
10711092	-0.1384715 7.3571978 0.87624896 0.9311253 0.56821495 -14.805217 -1.041578 -1.043715 7.522816 3.5938187 -1.422566 -4.868268 -8.661474 6.0183434 2.5505574 0.24647753 4.5160036 -5.7023463 -19.19015 9.155658 -4.371816 -11.218197 -7.950835 -2.9928186 -7.689228 3.7348464 0.40318143 4.471202 1.5198102 -3.4493432 1.974802 -0.49899215 2.8843477 8.0441675 14.626433 -1.6774794 -5.5570927 6.665677 0.7436516 -0.4571245 -9.742417 2.3929625 -0.42785653 1.9438529 -2.906518 0.2513869 -1.305087 4.992142 -1.5175351 15.523712 4.5123057 -3.2478702 6.9031167 -0.4559695 10.188963 0.96746457 -3.651375 7.1754184 -3.639871 -2.8796725 2.7356246 -5.484151 1.2584853 6.022601 -5.118412 -1.0213144 2.4504273 4.8332324 -2.594403 -5.0487237 0.72543126 5.204019 -7.7290354 2.0157173 0.86675817 -5.155807 -11.034258 9.527255 0.46583435 2.4884999 -6.951111 -5.9668183 -3.4728596 3.711138 3.5442145 -2.5268126 6.863379 0.50813353 7.1333647 -3.5188634 -0.12729247 -1.4456254 -2.0694606 1.9110452 -1.8606241 -3.090756 5.214877 1.6286705 -0.107657686 -2.8623524 8.410594 -0.8530325 -10.142546 0.24531013 9.229882 2.497706 -0.067259416 1.6067975 0.5905771 2.90322 -5.615033 3.999541 4.0765843 -1.2920575 12.87097 -8.487568 -1.761795 4.106645 7.793396 6.1775346 6.1083217 1.2809566 -11.190993 -1.661209 3.5365467 -13.339768 12.687312 5.3989763 -10.836186 5.232206 1.1344076 2.7784555 -8.335819 11.319305 17.10304 2.4404562 5.0740724 -2.6239707 9.260328 9.315984 -4.7837543 -0.06696679 3.1013746 2.173251 15.514112 -2.6040223 -7.4968424 13.348388 -9.912531 2.6677375 7.9682417 3.5108998 -5.5015326 1.7932273 -0.9220878 5.2899504 15.349281 6.8528605 12.263063 -3.8400683 -12.563713 -0.07730979 -6.4224286 0.28025794 2.8583226 -2.5454454 21.443235 5.161932 -6.7248282 -1.7466141 5.21619 7.3236556 6.1178913 -2.7408006 -1.0563568 1.5957875 7.3673663 8.152447 -1.6014212 -0.6996413 -9.106924 1.5046751 -7.1754837 -1.4640851 1.8886282 -2.9872615 4.4355493 -8.699523 3.568577 -1.1251094 4.622857 3.92525 1.4996232 4.306773 -0.842611 6.8735847 0.6585263 1.0216942 1.5227805 1.5841408 1.4464066 -1.9586939 4.946196 8.228472 5.287594 -0.26022196 -2.1972117 0.7093455 0.29327708 6.303877 2.1335452 -0.35214293 -6.110693 -2.1788979 -3.4611342 6.5715604 -0.43235153 0.50469005 2.4316108 -5.1939178 -1.2893788 -3.7944098 0.8491321 7.6010346 -2.9981918 -9.165223 -8.823276 -0.63156086 3.4245737 3.3335688 0.59966713 1.7273835 2.6261687 3.6308527 -2.2690089 2.196817 8.946418 -0.03060253 -7.8389935 -4.0551314 -3.924105 -3.0425065 -1.1818829 0.4764368 5.1340404 1.2201723 -0.20243694 -4.722031 -1.1131796 -2.2430398 2.206638 1.7691398 -5.020058 5.86065 6.1781197 7.5516944 -0.16204157 -12.870556 -3.2880836 3.338823 -6.076504 -3.1122553 1.2294995 -1.1497062 2.2056584 -3.6400287 6.705883 4.0114684 6.8436265 -0.05622344 -0.18335073 1.1668787 -0.22915587 -1.0977881 10.972256 9.471695 -0.28134057 -6.0481243 4.6829634 4.4286427 2.3257744 -5.041146 2.4651277 -0.34458342 6.163468 -8.320276 -4.9561853 -2.5980232 7.2322416 2.3836765 1.8930644 -6.412797 13.025631 -0.70049495 2.4575996 -11.3705845 -0.040923372 -2.9273815 4.6204677 2.3711238	2'-deamino-2'-hydroxyparomamine is an amino cyclitol glycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol (2-deoxystreptamine) in which the pro-R hydroxy group is substituted by an alpha-D-glucosyl residue. It derives from a 2-deoxystreptamine. It is a conjugate base of a 2'-deamino-2'-hydroxyparomamine(2+).
7017195	-2.8066616 3.7969377 -0.99381286 -5.3363037 0.7602097 -7.2926507 -2.089872 4.507418 -2.2485554 0.028984156 2.1576345 -6.5368233 2.1202846 0.3282949 -0.29834414 -2.5215287 -1.3305739 1.108547 -8.676384 4.605735 -6.4526777 -4.795453 -3.058926 -5.8130145 -2.1620235 2.743773 1.1222869 2.3763225 -4.3098946 -5.98493 -0.32592374 -2.8425758 3.2376747 4.317434 1.727513 3.6369667 0.35608903 4.1329455 1.8321278 6.2539144 -2.796544 -0.978953 -1.3012612 -0.9410356 -7.577624 0.198647 0.69813925 1.8525511 -2.877811 4.1327715 3.9288645 1.7348902 1.605982 3.5880454 3.6710892 -0.9344367 1.1883492 -0.26110327 -1.6964434 -2.4380887 -2.0439646 -3.9504502 5.2686353 4.8388915 -4.8807483 3.62499 2.25308 1.6570753 0.78087556 1.0776047 0.9081304 5.2703953 -4.975992 -1.0698593 -3.7995062 0.41934532 -4.368895 -0.18046711 1.0693746 6.1647067 -3.8800955 -2.4656436 0.24075511 4.3724174 2.311737 -2.159567 2.1085887 3.5294645 4.154356 0.1122867 -2.114986 0.06910597 -1.0092313 2.9737666 -0.9022867 1.3645567 0.301309 -0.11509183 -5.244882 -0.301107 1.0356667 2.0014634 -4.1239767 -4.540653 0.15752023 -2.8999357 -0.4700834 -0.82484406 -1.0618882 3.540897 -2.453313 -4.5675807 -4.0936966 0.2055087 1.3323642 -2.2960348 3.9423754 4.19347 3.901415 5.3202233 1.9892259 -0.30808768 -6.1355915 -0.8620916 3.7469883 -4.395683 8.0034075 7.773192 0.7295127 1.0503354 7.933839 1.4338145 -5.4835367 4.0193157 7.539997 0.5226073 -1.6197555 -2.8099902 11.506329 1.9513013 -0.3914798 -0.28676155 2.6117964 6.535104 8.821722 -9.92272 -1.5229539 3.6327074 -6.438539 1.8678908 3.4719057 -0.11728898 -8.198996 0.4927356 -0.61596906 0.49743783 7.8387337 2.9231708 5.496273 -3.5103483 -5.8634925 2.1630185 -3.5324693 -5.2159934 1.8532418 -8.395522 9.02823 2.994913 -2.9047167 -0.08653686 -2.532063 2.0172389 3.7321277 -0.6223786 0.28349248 -3.0958738 9.381253 5.241983 -6.051407 -8.244413 5.736457 -3.2727156 -5.252885 1.2462527 8.087576 1.8738791 -4.292605 1.4796915 2.0345345 3.2174492 10.607215 6.1596875 1.6797453 -4.668541 -3.556751 0.61238825 1.1800504 1.3534144 0.8042058 -4.0085835 -2.8767629 -4.6084795 2.721437 2.5658553 -1.7741537 0.21371529 3.8192358 1.9855031 5.7193003 5.2687273 2.0801392 3.140485 1.615077 0.9596224 4.784349 2.237105 -6.094802 1.0018433 3.580407 -0.30978894 -0.22333181 -0.2901488 -5.758312 2.082491 -9.24638 0.15308729 -1.8258088 0.42819718 -3.6834767 1.5178411 -1.5953679 4.1502447 -4.5744853 -3.727824 2.1386132 2.325149 3.3242555 0.6124209 -0.096087724 0.8587826 2.2522228 -1.4240899 -2.5539436 -0.61648655 2.4770715 -4.4006176 0.7157511 -0.7915653 -3.7408745 1.8150194 6.2381787 3.4353213 -0.96231097 2.8657336 -4.339221 1.149008 6.934151 -6.265178 0.9383426 -1.2655895 -0.41304588 -5.013767 -1.4707344 0.79787976 -0.3346281 -0.021381538 3.1213918 1.3522472 4.7814255 -2.5300496 -2.2625685 1.2339361 3.2487953 6.182508 7.36187 -2.4648483 0.3106494 0.17953928 -3.214068 -2.5463684 -4.1173444 -1.6679592 -0.7249169 2.7038703 6.6339126 -3.3422134 1.2257046 0.14472993 3.4823954 -2.1543205 9.508394 -1.4681802 3.9139898 -3.394446 -1.8419266 -4.3026934 1.1460296 0.0030772649 4.650058 2.333957	Gamma-Glu-His is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of histidine. It has a role as a mammalian metabolite. It is a conjugate acid of a gamma-Glu-His(1-).
71581105	10.4701805 21.972025 7.719128 -14.286269 8.85127 -28.06885 -5.9832034 21.531963 0.30283907 15.522239 20.67894 -21.83977 -0.94497514 3.371973 3.1141405 -14.0222435 1.7545706 4.489712 -37.656124 10.522827 -26.979101 -21.319761 -17.57686 -28.861795 -18.64192 15.744339 4.7976646 23.29937 -13.633356 -18.822462 0.26754913 -6.7663565 1.3308319 20.035759 24.024273 13.368111 -2.1971862 31.401989 -3.4206917 12.77393 -15.780742 -10.529695 -4.17382 -9.079184 -25.42129 1.0677772 4.691196 2.950718 -4.6124225 13.340152 28.242182 2.5728748 18.101068 15.22944 22.669994 -12.827984 5.2893357 -3.534475 -7.7083154 -13.768892 2.975451 -21.94931 10.078162 24.23157 4.5236335 -0.1873925 6.2250676 0.1169768 6.8999834 -0.27433723 -0.55329114 4.030188 -22.332462 13.460068 -3.9866557 2.6671138 -17.687069 11.459946 6.950676 6.5675783 -15.339116 -12.39338 -0.6700456 13.36944 4.525587 -3.300836 16.749245 11.668369 26.78407 -13.254424 -0.74658906 5.794221 10.647467 1.2192006 -6.464516 -0.04696485 15.544199 -2.0040724 10.2339525 12.120043 14.757114 14.155922 -14.6722555 -2.1699457 -10.842989 1.7628316 1.9614217 0.97210467 11.079086 29.798822 -22.727455 1.5141284 -18.11095 -3.063239 17.074278 -1.6407903 -3.8796887 3.318317 20.162287 21.764853 30.006851 1.9514661 -32.761482 -1.4123734 14.454605 -35.418602 33.24068 25.512936 0.2004889 24.340393 23.775045 -7.1103773 -20.05423 21.419273 29.556522 -0.8712723 12.904912 2.3135679 37.762352 12.115883 -7.892787 -4.7871833 4.4479814 20.98035 36.573784 -35.50007 -9.027119 35.497116 -27.985106 4.0510345 17.758734 1.3561275 -27.309597 4.0669827 -10.583768 8.511863 23.28841 29.49591 34.31969 -9.379837 -20.888376 4.807707 -25.673532 -17.865719 16.026644 -9.687469 31.360435 19.831709 -21.732416 6.023179 10.050802 20.624577 8.600788 -6.761017 -1.2964375 -8.198582 35.81589 14.991004 -12.094996 -20.237858 2.7469757 1.0267661 -11.374566 -1.4258174 18.187466 5.169921 -4.536833 -2.3855464 9.804487 9.314542 15.991376 24.768227 -1.9518486 -3.7585905 -8.454156 5.891332 2.20215 3.372544 2.0631053 -0.6845899 -15.923246 -11.354858 14.286794 19.880875 4.399526 -4.8307295 3.5659075 -1.6928941 13.281036 13.799636 -1.1362576 0.93537784 5.03004 -4.80425 -1.2596325 9.585806 -12.48156 5.8179436 20.898737 -4.3174434 -6.157745 -3.1952443 -12.939705 11.178012 -34.207237 -9.057906 -8.62257 -0.19048165 -5.9444923 6.6858034 -2.4124508 14.984919 -11.296736 -9.999306 2.8090093 1.8396751 28.24949 -3.8910992 -5.122712 -2.4327865 6.443743 -3.8598192 2.6283772 -9.512911 16.391544 3.1318007 5.9625125 -9.131893 -7.34893 6.506994 18.709469 5.9676986 4.5205226 2.7860286 -2.093574 5.177035 9.55062 -26.759579 -11.125367 -7.2659345 0.25889874 -12.769691 -2.7463145 -7.732354 12.49888 -4.3347564 5.8411303 -3.4896653 17.608282 -9.269234 -4.888731 1.9319669 14.146077 1.416982 22.60699 14.933043 -4.781267 -17.77741 7.9733615 -1.2428892 -1.9664136 -9.592449 -12.334315 -2.0631506 22.18497 -4.769715 0.81110036 -7.1991625 13.503435 0.9654108 24.478388 3.2940118 19.863531 -6.5865436 6.6643715 -23.919243 2.6943328 7.924202 10.65004 12.137576	2-hydroxytetracosanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxytetracosanoyl-CoA. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxytetracosanoyl-CoA.
6441014	14.094983 14.185158 -0.8625903 -10.502478 -6.224449 -9.786622 -10.950629 4.6701074 -10.457989 10.71116 20.627045 -7.6089644 9.366006 10.111751 4.197884 -7.2837243 17.277971 3.1790254 -20.564943 11.018194 -3.8869863 -11.668379 -9.961953 -7.5020127 -10.539461 -0.6579224 12.333762 20.842484 -5.1879888 -9.87345 -0.40046194 -1.0233127 -1.9923829 9.936536 20.93873 6.845975 4.519299 3.184675 3.692503 0.70757645 -2.4408627 -0.056130275 7.431391 -2.7036078 -1.3117126 2.9391325 2.6558533 -5.7511363 -7.2038326 0.5218366 12.542504 4.259122 1.1192858 4.4637203 -2.9985137 4.813581 -7.831174 5.854202 0.8096175 -4.3140125 5.5977483 -2.1743286 -6.1578927 9.24339 -0.7573131 4.0746074 6.278269 6.3672895 6.4549537 -10.087433 9.4047165 0.93730724 -8.920649 -1.5609294 -0.89825296 -3.32175 -11.317583 16.403135 9.011976 14.6545515 -9.030614 -3.3740137 -1.838957 16.985031 4.7641425 -7.3444505 -8.766925 -8.697819 18.952576 -8.637928 5.203508 -0.09425249 1.1197016 4.6209035 -6.5120454 5.809005 -2.7567346 -2.8567276 -9.197333 2.8990846 6.6523333 -10.90354 -14.113351 -2.3979306 5.352068 7.6764174 -6.473903 -6.07087 -0.81238586 6.225228 -7.959427 -0.9258453 -5.963572 -6.5216365 6.9957857 -5.3059835 -7.8456407 6.546782 6.905783 15.252907 8.532753 -4.202767 4.8738656 -1.1552248 14.461537 -20.538893 15.727412 8.399684 -5.765915 11.73078 7.1242633 -1.4862795 -16.229477 9.492167 16.331177 -2.8027918 3.95016 -1.3119103 13.171039 14.82799 1.5899018 -1.6718551 3.847643 8.212439 6.5925508 -14.779399 -12.359386 11.935747 -6.478458 -6.349073 -3.9507945 -1.7561936 -10.913267 5.584072 4.6476984 -8.498792 -0.23729679 5.903802 8.959342 -6.589994 -12.117091 8.529434 -4.357347 -5.551334 5.5798054 -5.0431595 12.58115 15.002321 -5.652842 -6.2684345 -8.119572 11.409681 2.6961775 0.89935285 -5.3466763 2.6732013 6.646482 3.7048426 -5.330195 4.6321063 5.7690673 -0.1069324 -15.618333 -0.93614334 3.5509582 0.52436906 -9.225051 -0.45636764 -5.4877887 2.4425204 8.810768 9.588824 9.348512 -6.231701 3.3622644 8.208662 16.097301 -3.9838953 7.319037 5.0062733 8.568195 -2.5788732 2.6512408 4.9635053 2.4318678 -0.49460584 4.678369 -7.757551 6.735125 1.070388 0.3561764 5.8711653 6.4781795 -6.363609 11.445725 -3.5607533 2.40193 -9.939087 0.04001656 2.6441848 5.097437 4.6705995 -8.513006 0.55339676 -6.686697 2.1345863 -2.7845762 -3.9295948 -0.34670407 4.1451807 0.46995464 3.0996761 7.755519 -2.6921713 -0.9084717 -1.824282 -2.7262442 -6.1959405 -5.3440695 -17.281433 -7.578679 -7.0453715 -7.77005 -4.916413 -4.866976 6.3253 -1.7717528 2.7558284 -5.558675 4.115936 7.7845473 7.4063144 4.5096416 2.528926 -3.2710054 -1.7747407 12.054499 -3.1896958 -3.9459248 -7.706964 -2.7670794 -7.664239 -7.2550263 -1.5907437 -9.54814 1.5138234 12.176914 2.0033615 9.690256 1.9916178 -1.286243 -5.032806 -0.49990326 10.550146 1.9963355 2.6250026 -0.024726506 9.46097 2.264335 -5.75184 -21.270533 2.9092014 -8.782479 6.8482165 5.19304 -2.0615182 -3.940819 -1.4030238 12.75392 9.6555395 3.734002 0.22321934 7.327089 3.1403973 -1.1638991 -6.8732905 3.1673214 1.2491194 3.2770646 8.683768	Asukamycin is a polyketide that is a member of the manumycin family of antibiotics and exhibits strong antibacterial, antifungal, and antineoplastic activities. Isolated from from the actinomycete bacterium Streptomyces nodosus subsp. asukaensis. It has a role as an antibacterial agent, an antifungal agent, an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an enamide, an epoxide, an organic heterobicyclic compound, a polyketide, a tertiary alcohol and a secondary carboxamide. It derives from a 4-hydroxyprotoasukamycin.
20397298	0.20193118 0.35876012 1.0510485 -2.5458508 -1.7884105 -3.877454 0.15468138 2.0669718 -0.424178 1.8971527 1.6512396 -1.9535547 0.512292 -2.4656403 -0.8321588 -1.9523727 0.9102409 -0.3574048 -3.0735555 0.8663819 -1.6529183 -4.754638 -1.6188735 -4.294791 -0.33109033 1.1978929 2.0709767 3.5739906 -0.9476794 -3.8013933 -1.8897531 -3.45277 0.26109162 1.6337309 1.061169 2.7093256 -0.41864824 4.508369 0.6576541 4.6799417 -1.4701687 -0.022765517 0.57602644 -0.5384529 -2.5975156 1.2571777 0.0010130983 -0.10166317 -1.0752109 2.0097914 3.5924063 0.49594772 1.8650099 3.039101 2.4176297 0.13197151 0.8504683 -1.3160565 0.23580745 -0.38477996 0.22744903 -1.680592 0.12510869 1.3284129 -2.0313406 1.2538196 1.7182667 0.16859967 2.0692327 0.32870948 2.6788867 1.9797618 -3.4141524 -0.064810574 -2.0135977 -1.0675246 -3.6398273 0.18026516 0.8866457 1.6913956 -2.2682164 -3.3067806 -1.4305462 1.6528387 2.602112 -1.3561355 -1.4718984 1.9521093 0.7962519 -0.2824349 -0.94214284 1.8870443 0.93853676 2.628862 -1.6413947 0.4153301 1.7423859 -1.6597569 -0.7551875 -0.7889626 1.7931657 -1.1155251 -2.3587205 -2.400343 -3.2107358 -0.7188073 -1.5904684 -2.1020732 0.9118059 2.6879344 -1.0375271 -0.4967159 -4.263933 0.34162742 1.1290693 0.11107372 1.4161084 1.6064022 0.3364607 2.586149 2.6466234 -0.9711057 -0.50496024 -2.0998578 0.1790182 -3.6005785 3.917716 3.4923387 -0.22158054 1.915526 3.1079535 -0.9415762 -3.852732 3.1787739 2.9032278 0.96665287 -0.038067065 0.1554033 7.0975704 1.9429739 -0.81626016 -0.55939186 -1.7881979 3.415716 3.5760832 -5.5310135 -0.48507684 2.0510268 -0.5897841 0.67131484 0.11078329 0.3476704 -3.1116726 -0.38410723 0.06868352 0.64481586 3.15171 1.4915215 3.903434 -1.4936831 -5.5124707 1.3404772 -0.22396612 -3.4011905 0.5482216 -3.0189803 2.5063994 3.0426047 -3.521503 1.8753529 0.30457646 2.6151993 2.073349 1.5384732 -0.04274287 -0.39744264 4.4301066 3.8206396 -1.1798457 -3.5115917 2.939013 -0.6630651 -3.6564577 0.94585836 1.4333287 0.6113482 -3.9192717 1.5931845 0.110038914 1.8547411 3.390576 3.8483386 1.5484685 -0.3177043 -2.1874173 0.16184558 3.0808508 2.0821917 0.57630014 -0.8817352 -4.8848796 -0.91809964 1.0629925 2.6430864 -0.94588447 -1.6291598 1.7060639 0.9655586 0.8649775 1.9436827 -0.51399255 -0.88678485 0.8417572 -2.1201262 2.398428 0.04947941 -2.739248 -3.0001392 1.7922717 0.9456804 -0.033085473 4.5742826 -3.3587592 2.6017785 -4.2192655 1.3322055 -0.2912911 2.3739967 -2.6730287 0.27870315 1.1888317 1.2951499 -3.1014977 -2.1637666 1.0427892 0.40431723 2.6154861 -1.5443155 -2.7313728 -0.6424607 1.9810802 1.3621459 -1.3181037 -0.67379147 1.1113645 -1.9159122 0.16964182 1.2622004 -2.0981507 0.032692373 3.7889817 1.3676406 -1.3231745 -0.0001962781 -1.028388 -0.59510547 2.78005 -0.960587 0.17303458 -2.332029 1.1898538 -4.3799796 0.78087485 -1.0798925 0.007966958 1.7502599 0.26838082 0.15920755 1.6257076 -2.2475803 -1.6623662 0.46906024 3.9322574 4.482821 1.107577 0.60853505 -0.9305098 -1.0852408 -1.5167565 -0.4779321 -3.4722328 1.5985066 0.03857605 -1.669275 1.2326425 -0.54230297 2.183024 -0.8295443 2.0162315 -0.85891277 5.6856565 0.22782592 1.3886483 -1.4676489 -0.08051652 -3.4589157 1.5289843 0.001139164 2.8204248 2.69133	Triacetate(1-) is the conjugate base of triacetic acid; major species at pH 7.3. It is a conjugate base of a triacetic acid.
70679001	12.337951 16.760744 -2.9162774 -0.4097972 -4.0547285 -15.844082 -15.957205 -1.841667 6.691039 12.59031 6.6350145 -3.2686086 -9.327088 22.704914 0.7734396 -1.2104279 17.943855 -3.5756927 -28.559593 16.11421 -11.712076 -18.941545 -26.627493 -2.642706 -20.656439 5.776486 0.4677309 22.404799 1.859369 -6.1187863 7.833331 -3.288009 2.2411485 13.74664 28.488407 -8.30974 -2.4047835 11.755615 -7.933479 -8.044998 -14.408978 7.3971534 13.592201 3.5458963 -2.8377197 -14.245545 4.9696655 -4.111578 -3.4197886 16.505268 14.046964 -10.221531 12.288734 -0.20187302 11.29644 8.697208 -1.8690319 11.158737 -7.290646 1.6691762 12.08097 -11.277758 -7.3755918 25.346075 -4.311142 -5.3442483 6.4570847 10.975031 7.326168 -10.947692 -4.590506 7.2537336 -6.5947046 1.5793233 11.218173 -5.318194 -12.73638 19.651833 4.1711893 9.710545 -17.135933 -4.5525784 3.3724728 10.7329235 3.8995295 -12.335103 11.635544 -9.05702 19.367653 -9.290043 3.100818 2.4922924 -5.57207 4.4769807 -12.018903 1.2183145 -0.21857925 -2.1194315 -0.9393588 -8.180518 9.2991905 -11.483006 -21.024374 -1.936059 18.283337 12.05331 -4.9886827 -8.7977495 -7.65299 8.797532 -5.441566 1.9188296 9.71729 0.79558223 20.636925 -15.161292 -6.9562573 -1.6898471 21.798517 8.321744 4.9811616 7.061678 -13.880084 -7.392113 17.655605 -28.398802 24.2764 5.297757 -13.769504 14.009551 3.2093925 6.058155 -22.509975 16.835783 29.75098 0.7321195 12.071809 7.6446133 11.414118 17.799479 -2.943297 -6.2374706 3.5386953 12.756639 9.63545 -2.7567904 -8.861782 20.53416 -17.808395 1.2214427 1.6346462 4.001793 -15.748199 4.8402805 5.940048 -2.721095 19.035269 14.326304 12.033523 -9.788044 -23.626955 1.3073746 -13.752723 -7.727049 -7.7496214 -5.9782515 28.806406 11.150027 -13.505129 -6.1339326 -2.890377 7.350569 6.62283 -3.7399416 -8.686504 -1.0703124 8.620473 16.937872 1.4067678 8.742398 -9.379668 9.611179 -14.706597 -0.44427598 8.47226 -4.386685 -0.12365204 -8.784381 12.068995 1.4888203 11.081157 9.390823 1.842959 -1.0803295 -1.1591156 9.12512 8.2038 -1.3747231 9.132934 9.646807 5.7656546 -3.7503812 8.180611 20.608507 14.480105 1.1373641 1.6895896 -7.1258364 1.9226784 8.903344 5.697891 -7.2408876 -10.167916 -13.705293 -4.9206524 11.11067 5.8825192 -9.151807 1.3581215 -5.874058 5.066114 -11.846273 -1.0620348 8.179958 -9.6446295 -13.365104 -14.536673 -4.4808264 -1.4227147 10.12636 0.56233954 -4.6119204 15.063841 4.138895 3.4939551 4.1704216 13.085235 3.1474268 -9.714965 -14.533189 -5.3451433 -13.494354 -11.627116 -1.6865752 4.9363885 -2.5927186 2.5399046 -1.8097389 -6.4944835 -12.999275 12.332399 7.6599274 -4.0536103 8.113013 8.382566 15.237901 11.844519 -18.357483 -8.434447 2.5158324 -15.196259 1.3175714 -4.2213097 -4.3125114 -10.896259 -10.013443 4.2349405 -5.556094 15.526908 4.6018505 -4.9962444 -1.8331579 -2.1396308 2.517262 21.824514 3.2541072 4.237428 -5.2217455 -4.2791624 -2.9433405 -16.824255 -9.734946 -3.536831 8.788174 4.9602733 -18.010366 -25.678818 -8.198646 18.80143 3.6846716 1.3174348 -7.3185673 30.911116 -1.4781044 -1.0978228 -25.65146 4.348939 -10.584333 -0.94788 13.901374	Eribulin(1+) is an organic cation that is the conjugate acid of eribulin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eribulin.
12895787	5.3188233 7.9296713 -0.45421985 -5.0812435 -5.945793 -15.6964245 -5.5927186 -2.322683 5.338657 10.248625 5.703005 -11.924957 -5.493957 15.557613 4.0167737 -0.20914216 9.397635 -7.9166226 -18.6727 11.848883 -13.306162 -14.184927 -14.5901375 -5.0838194 -15.499756 4.526624 1.7786964 20.40398 -0.7145448 -8.459176 3.1894977 1.37057 -2.4742432 10.774914 20.871058 0.43333873 -5.2789936 7.708552 -7.0809937 1.49098 -9.472518 1.8920212 9.404589 -0.54687375 -3.5951545 -4.7134585 4.1001496 1.2350745 -1.8197613 16.585344 9.415835 -5.1819925 9.545778 -1.5708144 9.54547 6.21998 1.9091972 10.3186655 -3.1146314 -1.8250805 6.368246 -13.547349 -1.475136 15.402266 -6.0664577 -2.169445 5.008312 6.87282 1.6232353 -8.164801 -5.679942 7.4971566 -10.629227 -0.49028596 4.130962 -8.64098 -10.0620985 15.535542 3.1424513 7.1765857 -6.99503 -2.6319473 -2.9191854 10.472016 6.139343 -9.528335 9.877883 -3.1781394 19.153873 -7.7117906 2.7425804 -3.6169927 -3.2880776 2.5060754 -3.0902615 5.949153 0.08340915 4.859544 -5.0214953 -1.407095 4.3981957 -9.410245 -13.81893 0.5496012 8.349787 5.848702 -9.752772 -6.091025 -6.064751 10.349686 -12.435849 2.405836 4.172475 -0.74139756 11.506145 -9.828532 -2.1405466 3.1340482 10.471307 12.207974 8.994064 5.633625 -8.6126795 -2.4762864 9.602349 -21.300371 17.973713 10.090201 -10.96572 10.622911 8.05062 1.5089049 -14.783518 7.598297 16.02411 3.7370522 6.947295 4.042638 16.002083 10.660831 -12.537057 1.270477 2.154439 7.1227546 9.779138 -11.090004 -9.067091 10.794597 -10.655946 2.0933614 -1.1223917 -2.9333632 -11.775021 5.3280334 5.300555 -0.9987269 11.748412 9.65797 14.490221 -5.1278667 -13.93934 2.7747571 -9.507066 -7.4026303 -9.4432535 -2.821906 19.40595 4.883376 -7.834465 -2.044442 1.1000836 10.74661 2.9747486 1.8852993 -4.8195395 -4.1312118 5.3045435 15.448262 -6.9950075 -2.8601954 -5.7097077 8.985187 -10.028877 -0.009367674 7.8039346 -0.63370025 0.30191985 -2.263403 5.249384 6.1999846 9.853571 11.043553 5.5715046 -5.194877 3.5060754 3.6726696 7.0343256 2.3557944 3.956555 4.661863 5.410738 0.67418236 10.4440975 13.755373 7.0554223 5.1977262 1.8621439 -0.15718861 2.0085394 8.930087 1.5884649 -5.0002375 -10.517622 -7.2563415 -2.1300597 7.8310466 0.3250896 -2.712416 1.1347228 -2.6283786 3.5910363 -8.022603 -4.427259 4.0468416 -3.0985928 -11.277348 -8.701853 2.7301276 0.44544733 10.319711 0.70640755 1.0142267 5.819596 -2.431166 4.5489354 3.091783 9.912869 0.71099746 -5.2694483 -10.523 -9.130531 -1.4028132 -1.933769 0.9746601 -1.0674846 2.270916 -1.6422822 1.175564 -4.339253 -6.9535 4.6135426 3.0979815 -4.376208 5.919636 2.9670324 10.934274 6.1385117 -9.494398 -1.8636751 5.9832306 -9.596498 0.60507506 -4.3995357 1.139329 -3.706923 -3.6932938 5.689494 -0.94063145 9.540245 -2.5225103 -1.7501808 -3.5967913 -5.6136503 6.530066 16.322592 3.1598592 -0.46737784 -4.223078 1.968083 -5.6883893 -10.040746 -4.0630283 0.082001016 2.8157473 7.5377975 -10.800464 -15.34109 -3.430379 15.313898 5.683049 5.22021 -1.5109489 20.49476 -4.5253 -3.6378741 -19.165785 -1.3560933 -4.679203 4.190397 6.201495	Campesterol 3-beta-D-glucoside is a sterol 3-beta-D-glucoside resulting from the formal condensation of the hydroxy group of campesterol with beta-D-glucopyranose. Found in cloves, common wheat, and peaches. It is a monosaccharide derivative and a sterol 3-beta-D-glucoside. It derives from a campesterol.
11960529	0.8730781 5.125164 -3.1695585 -1.2315056 -0.7298242 -2.5711985 -3.4399397 2.9320526 -1.2869245 2.3076422 3.4675977 -5.8908057 0.7049104 5.146383 1.1533072 -2.4486923 3.2863941 0.029135317 -6.9474897 3.2428324 -3.8674424 -2.0076032 -2.5164483 -3.1224828 -3.0433245 -0.21093436 -0.87871623 5.4001117 -0.5590131 -4.4561696 -0.6576546 0.6162785 2.1434164 4.334289 3.9940372 1.1641332 0.8724593 1.8684816 1.3166093 -0.59694624 -2.0668752 2.5161831 2.4230344 -3.9825058 -3.1178248 -0.54247653 3.190557 -1.1797528 -1.2174958 1.734171 4.622209 -1.8588705 0.29060173 2.7100432 -0.7442938 0.32098788 -1.1219853 -2.9753265 -4.2897086 -0.23423767 0.22295277 0.13818367 -0.12178779 3.3432455 -3.2091012 2.122991 -0.5420347 3.59304 -0.6764271 0.25335926 -0.3665271 2.2039027 -4.3659024 -2.7492478 -0.25886357 -0.82831794 -1.8591903 5.661636 4.741604 6.2761326 -0.6762594 -3.8149216 0.496814 4.2745442 -0.54269004 -1.8050095 0.8037543 -1.7458752 5.213144 -3.1249037 -0.8572743 -3.006723 -1.3801512 1.366014 -0.628634 2.6414447 -1.3889079 -1.9226762 -4.856643 -0.16130842 -0.2280199 -4.64888 -4.982008 -1.0860934 4.911348 0.35567507 1.1414475 -3.280157 -2.0264199 4.389488 -1.4673318 -1.2533118 -2.2368228 -1.4410472 6.953875 -3.066296 4.408971 -0.18652275 2.658703 5.9342217 0.7248921 -0.30372828 -6.829825 -2.0572653 5.2402115 -4.9206038 7.2930646 2.5927143 1.4842618 3.5586271 4.9488635 -0.64004946 -8.729479 3.9068742 7.0003147 2.5063863 0.49048966 -2.3360317 4.3421545 6.211629 -0.6747972 -2.1140456 0.80031025 5.0263767 5.272312 -2.8212113 -3.6772714 4.953793 -4.3684764 1.1520785 2.4452803 -0.56006587 -9.356378 0.25334075 -0.50223637 -1.9119402 4.6975074 1.1307495 1.058557 -6.4188933 -0.49896148 -0.5996236 -5.403818 -2.0480733 0.15375432 -5.331947 8.7571945 3.680456 -2.702713 -2.4253023 -2.9712486 -1.4063904 4.5950503 -1.7663575 2.8374891 -2.3698218 0.27749455 0.8587346 -0.7994099 0.83450866 3.0756972 -1.0146867 -2.5161984 -0.8487246 4.989492 -1.8165395 -5.344418 2.2593236 -0.019404626 -0.8582942 8.026615 1.2744734 0.17332661 -3.5500422 -3.689166 -0.0768123 3.3419008 -1.9825201 -0.018254772 -0.4095088 1.4160016 -4.5231586 2.3990695 4.293979 1.1962082 2.3791347 2.1979983 -1.3679316 4.0529075 3.9898734 0.08585593 4.9335012 0.88524204 0.9437423 7.164697 1.7206291 -0.41478357 0.73825324 -1.4051412 1.1752853 3.5358987 -8.223788 -4.9925284 -2.7738907 -5.791007 -1.2981958 1.8303155 -4.589481 1.1038073 -0.8091552 -1.0962456 4.084586 0.8064237 -1.7692279 -0.977881 2.0785985 1.1814716 0.254959 2.1494923 -2.1093612 1.7677654 -4.6583734 -4.7404127 1.9060048 -3.7675245 -4.040418 3.2656012 2.2519305 -2.544354 0.6889397 4.0047083 2.0633988 2.787737 1.3434794 -2.5043135 4.3904953 2.4871671 -5.2073298 1.89176 -5.184912 -3.1876101 -0.9523183 -6.6456366 2.291837 -5.6090517 -1.1577587 -1.1616714 0.41307008 3.0180418 1.5600616 0.52738416 0.38530114 0.2391963 6.0649753 6.050889 -4.889323 1.882736 2.1381447 -2.1001503 -3.51698 -5.2681575 -5.915414 -2.8029468 2.9574127 1.4366027 -4.1347766 -1.0558197 -0.8008941 3.6051083 -1.4824165 1.8028353 -1.0198795 5.186519 -1.357738 0.5144403 -3.603971 2.0044296 0.3181055 -0.21660781 3.18764	Veliparib is a benzimidazole substituted with a carbamoyl group at C-4 and a (2R)-2-methylpyrrolidin-2-yl moiety at C-2. It is a potent, orally bioavailable PARP inhibitor. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor.
71464567	3.3919346 22.291239 3.0589728 -6.701615 7.8069744 -27.948637 -4.7130218 15.412705 3.8254783 13.113222 16.291756 -16.00644 -0.7810603 12.192379 8.277739 -6.7802157 7.8856926 -1.2340136 -36.527634 16.595669 -21.115627 -19.760033 -18.451832 -17.570745 -15.274152 5.6820197 4.048604 19.645521 -7.5122595 -14.712389 -0.365224 -0.94989 4.5098763 16.065872 17.900553 9.248222 5.0508485 17.961582 -0.35649127 2.4073405 -14.142497 3.286772 -3.998434 -8.863542 -18.824022 -1.4493333 11.161473 -0.92746705 -2.62063 12.678781 21.974413 0.61731994 11.9122715 10.345684 16.539526 -4.049776 1.0330484 -1.4674383 -9.175991 -12.911118 3.1105747 -11.680741 12.116312 15.494302 -6.362784 -0.74507415 6.0269513 1.4732251 3.5156043 6.032273 1.527442 10.243457 -20.264053 10.143021 -1.7574737 1.9762403 -19.81294 11.686257 7.820759 9.407977 -7.427008 -11.027903 -0.51412886 7.5294847 1.5758685 -4.675568 13.416197 5.3810763 18.818384 -9.878259 -5.348782 -6.682844 6.131943 5.171548 -5.54192 0.75213724 13.912485 -2.7443614 1.2980855 2.10841 9.677249 6.621426 -14.564637 -4.5357594 2.8082638 -2.9669254 -0.28827873 -0.79850185 7.333839 20.542044 -19.017172 -8.014424 -12.843315 -2.7522461 16.768335 -4.90335 -0.88593346 1.8943698 12.095094 14.277763 15.260011 -1.3841602 -27.632193 -1.518076 13.671212 -21.599476 28.80666 17.347391 -5.148773 19.74103 13.593338 2.832795 -20.577518 18.695574 28.449139 1.2482772 4.951849 -2.0470874 26.978653 16.938929 -2.3745835 -5.934272 4.2835836 17.949965 31.141996 -24.140451 -6.318929 25.107906 -25.739565 5.103146 19.990728 -1.9688884 -28.305094 5.1913543 -7.94806 6.5572367 21.678083 20.143984 21.975977 -15.384881 -13.011558 0.22998859 -22.160398 -10.704504 9.806 -11.824504 34.85065 11.762281 -15.19012 -5.0765076 5.4337373 11.01824 15.593036 -7.2271132 2.476129 -7.168121 25.574629 8.477496 -4.100505 -3.01987 4.2150273 -4.0915413 -9.814193 -2.4290175 16.53436 1.8312578 -4.4187655 -3.870647 2.208385 -1.7931039 18.844687 10.056566 3.7146478 -5.9975805 -7.5688386 7.46685 5.003923 -3.9800956 -3.6085675 -3.2163367 -7.1954784 -14.511129 13.593619 16.671871 4.132827 3.4815564 2.0374908 -4.443823 15.023181 14.279194 6.00179 7.104181 0.11122996 5.249193 2.078309 13.44084 -7.077232 10.620004 11.795253 -3.1906424 -2.1765218 -12.351763 -9.593723 6.922899 -18.458529 -10.086411 -3.2152274 1.9949005 1.6496252 -2.8993633 1.3332335 16.47348 -5.855258 -5.809936 -1.6920378 1.5761234 15.385201 -2.9592931 -3.2540808 -6.571928 6.189979 -0.7401196 -2.4956439 -5.383236 13.031096 -3.719341 0.72436833 -9.080698 -5.519396 -0.7692684 14.703473 11.682348 6.0739574 1.4399478 -5.1517234 8.04995 5.5044656 -21.698547 -4.707869 -3.6132367 -3.9024954 -10.525509 -6.0243945 -0.99493235 3.2365432 -3.989664 8.825915 3.9108748 9.150599 -4.989816 1.4832288 5.6094155 11.107918 0.44431654 27.112087 3.6739795 -2.2602973 -11.5781765 -0.36222693 2.5447 -1.1463587 -9.717911 -9.30293 4.3821235 13.932603 -11.978791 1.3582422 -5.9981904 11.240114 -6.404153 14.003158 -4.3767347 17.393278 -8.02323 2.112146 -19.830307 -2.1878557 7.7345214 7.546588 8.244378	3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(4-hydroxyphenyl)propionic acid. It is a conjugate acid of a 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4-).
136227918	2.6052506 11.283354 -2.414248 1.2825809 2.3539205 -11.34468 -3.196167 7.041654 6.4367657 3.8032877 5.802321 -10.177228 -2.0142596 11.650664 2.11339 -1.0983609 3.3199503 -0.13238889 -18.992987 7.841483 -7.2104473 -7.3922386 -11.476591 -3.4600406 -8.439136 1.3010579 -3.1519303 6.6761675 0.55158794 -6.553025 1.1618347 1.618694 4.5299664 6.705311 11.984558 0.7389889 0.20267616 5.6568656 2.0209904 -5.2935104 -4.504604 2.0830047 -1.905347 -2.4932818 -7.252556 0.7699856 3.0801375 0.81110466 0.08491576 3.0392652 7.2489104 -4.2975316 3.4779022 5.6408834 5.922337 -2.8011131 -1.1743201 -2.3902657 -6.2971444 -4.93484 1.1973463 -1.8144679 4.779359 7.5073247 -4.844652 -0.22326341 0.265803 4.7743077 1.1949316 0.64807224 0.3139182 2.0942543 -9.465346 1.0690899 -0.070258476 0.68020725 -7.3159757 8.4331875 4.32303 4.534685 -3.13814 -6.3074985 1.494502 6.336061 -2.812312 -1.1124437 8.265637 1.7973071 7.018306 -6.889645 -2.450899 -2.734571 1.9531515 -0.8438635 -4.67967 1.2211668 5.809168 -3.1863766 0.5260957 -0.92614734 2.8692553 0.81217253 -9.873406 -0.4824795 5.616443 -1.3612703 4.518694 -0.20207027 0.7501794 8.791577 -6.3842683 -0.9845723 -1.025082 -2.6816604 10.952403 -3.5551126 0.22186992 -0.02874425 9.255225 6.332398 7.20212 -1.1903263 -16.551361 -1.0075207 6.859206 -7.366793 14.735124 5.142428 -2.323491 8.419836 3.7792144 1.2997024 -11.370851 9.0231 17.00125 0.6799578 7.203905 -0.42060107 9.892431 10.232173 2.110026 -2.4451234 2.94233 7.195983 11.489319 -2.8359098 -5.700149 14.116617 -10.639477 1.5149838 8.3252125 2.0615592 -15.214116 -0.86706024 -3.461358 3.031417 13.154366 8.017736 7.167735 -6.354376 -4.0663958 -1.7465624 -14.356587 -2.3644688 1.7306894 -8.761433 17.71076 5.2503037 -4.2015433 -3.0778923 1.8364779 -0.8246518 8.678553 -5.730501 2.3712623 -1.7350327 7.4908905 1.099764 4.414657 4.3643804 -2.6244054 -0.5377835 -0.8675766 -3.5229042 9.118495 -2.6149657 -0.010566287 -2.9519863 1.5666747 -4.7299385 10.763464 2.9836922 0.32846648 -2.5969326 -3.6972432 5.3916464 -0.31354305 -4.541139 -2.2280462 -1.0070558 0.8006983 -5.083056 6.585865 6.4345765 4.8227243 3.1345034 1.531589 -5.764096 5.3762054 5.8873177 3.3837032 5.41089 -0.19745338 6.1620116 2.477702 7.1937213 2.1721432 5.0622454 0.77730346 -2.038511 -1.6229925 -14.029207 -3.210335 1.8893763 -7.139675 -7.7962546 -3.227978 -6.3258286 3.348693 -3.9468906 -1.3308356 5.1590996 -0.23753048 1.2758781 -1.8368722 2.1316023 7.602751 -0.3787352 0.44336653 -3.165665 1.227288 -7.167092 -4.846133 0.43972978 2.814578 -1.8635263 2.3005428 -3.314835 -0.29923138 -1.8695849 5.8782387 3.2829306 2.9223084 2.5815325 0.5418454 6.7033978 -0.26189274 -12.43956 -2.8793626 -2.5961556 -3.8302991 -2.8474498 -3.7098236 3.827506 -0.08343111 -2.9586186 3.2756765 0.120796785 1.6936247 0.03562849 1.0152743 5.23565 4.177358 -3.3149624 11.0215845 2.3037052 3.5393112 -5.732081 -0.64159906 0.13822132 3.2956476 -7.109946 -1.946121 0.6568836 3.0322587 -8.4243355 -2.149963 -3.0348825 2.0693974 -4.066541 1.4878573 -4.490448 8.7866745 -3.8495264 0.78401434 -5.8446755 -2.2318826 1.8806133 0.27944013 2.4166071	Triammine(dGMP)platinum is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with one molecule of dGMP and one molecule of ammonia.
91828243	-3.5008185 5.827937 2.4462962 0.21047913 0.92183685 -20.725325 2.0999053 0.18757948 11.182381 4.6845584 1.4935347 -5.966354 -8.592575 5.868959 5.954222 -3.7011597 3.598668 -8.230733 -23.1791 11.050734 -7.099557 -14.432723 -9.954579 -5.3498635 -7.5038867 1.0223807 2.1730487 6.375881 -0.7352449 -5.5680237 0.98716944 -1.638561 2.572966 9.618067 14.132354 1.8318851 -5.5167255 10.305719 1.9930643 -0.69885075 -9.62011 4.5960164 -0.5021353 2.296489 -4.503266 0.05547653 0.88183314 4.9928317 -2.1373312 20.078102 6.6538258 -1.3205876 10.632266 3.349815 12.919391 1.4529136 -5.363003 9.550925 -3.6881661 -3.2725065 5.681504 -6.545008 1.0579942 4.7157598 -8.049489 0.7845429 4.965182 3.5936873 0.17889456 -6.0796485 2.4414241 2.8696768 -8.782189 3.5067477 -0.47561353 -6.9283004 -16.861197 11.655445 1.2232735 4.0990825 -7.1917815 -7.7405705 -5.5135 3.6258805 4.3964505 -2.812195 5.9093523 3.2875676 8.255017 -2.6054425 -1.239995 -0.5320503 -1.6196531 4.752187 -1.5689832 -3.5006578 10.980542 0.6608144 -0.42039746 -2.310321 6.1085534 0.017145522 -14.001979 0.41509634 7.9734225 3.1339943 -2.292968 0.1281295 2.342856 4.6915717 -10.254453 5.206359 3.6911504 -2.534364 12.697152 -7.6111193 -2.966696 5.987481 8.090498 9.716113 9.465063 2.6098971 -11.262978 -5.90512 7.4986415 -16.78743 16.415707 6.6861444 -10.748718 8.189002 0.8510248 3.603293 -11.021882 15.871179 18.469511 3.3635035 6.6728354 -3.8299396 14.538032 12.471963 -7.742616 -0.34401268 2.9141932 3.2807536 21.886478 -6.67829 -8.201097 15.264384 -10.541199 1.0628527 8.974854 1.6758304 -6.8331914 2.2517796 0.5984576 5.5171366 16.66914 7.922814 18.122911 -3.4192224 -16.397303 0.8742513 -9.843743 0.6919681 5.0867825 -3.1322193 25.206762 6.835958 -11.3291855 -0.8711947 9.245804 11.018759 8.656354 -1.7657833 -3.1623664 1.4992684 14.346353 13.357765 -2.7694833 -1.8309867 -9.497645 4.652992 -9.66278 0.62533337 1.9545127 -1.2910186 2.7230554 -6.9292693 3.587902 -0.6886083 7.508418 6.1561193 4.166578 6.8944597 0.83644176 5.0720444 3.6348858 1.7366472 1.1873511 1.4006025 -1.4882863 -4.2773356 6.6984377 12.734906 5.39142 0.68499506 -1.6266356 0.5424879 0.26076 8.396186 0.6502207 -2.3145962 -7.1350675 -2.6358266 -3.5257215 7.8696995 -1.9490308 -1.3175249 3.557338 -5.6730957 -3.4277728 -0.26654634 -3.25413 9.255845 -3.536128 -9.7959795 -8.656694 4.5807796 4.5031533 5.136872 0.24175237 4.4397283 2.1923048 2.1817517 -2.352904 1.1987729 10.6618 -0.6237481 -14.3365555 -6.160533 -2.8937538 -1.5427756 -0.86805826 -1.6232904 6.34492 2.308724 3.6859179 -7.810628 -3.553844 -2.43055 2.8528 4.3237853 -4.866965 5.317397 3.8353035 7.2780986 0.2574138 -13.390624 -5.634426 2.9087186 -5.1956663 -6.2305794 3.1292894 -0.7512258 1.4654424 -5.094221 6.361252 5.836322 8.296829 -0.4514448 1.0541013 -0.51557684 1.2577759 3.218564 15.120676 12.244555 -1.4252157 -6.8790975 8.226077 4.8232203 -1.5344348 -2.9244356 1.6727126 2.378696 11.164939 -9.89247 -3.0699368 -3.7973435 12.733601 3.8948805 7.3971095 -7.768702 17.139956 -2.3467677 3.1948738 -13.963714 -3.0126486 -3.2686784 9.372825 4.3772964	Beta-D-Galp6S-(1->3)-beta-D-GlcpNAc is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 3. It is an amino disaccharide and an oligosaccharide sulfate.
52921803	4.1785645 7.301804 1.6288888 -8.079458 -0.26261413 -5.687192 -5.9398303 4.1354685 -11.256673 7.76844 12.561436 -9.3174515 4.8487926 -0.75694203 0.4605159 -4.9433537 3.5753484 8.470407 -13.148545 0.91114557 -2.3266728 -2.1892452 1.3879938 -14.6545725 -4.8565645 8.687378 1.6186318 13.489895 -7.1855187 -7.1930513 0.36801928 -6.7805333 -2.9796457 6.476875 13.918774 9.466044 -3.1674776 15.381603 -1.3175254 8.793176 0.8044291 -12.990282 -1.9598043 -2.1521754 -12.1868515 2.7000036 -1.7304273 3.116697 -2.837507 6.489945 9.987044 7.12677 9.296145 8.457296 3.9087622 -9.025784 -0.8044919 -0.17874408 1.623559 -5.312432 -0.4981247 -13.801574 -0.7160349 16.973925 6.1019073 1.2643709 0.5978545 -1.0828602 5.7440577 -9.898363 3.6940162 -3.531807 -5.22649 4.5919747 -1.6397672 3.099612 -2.2035282 10.007493 4.58961 2.2927372 -6.680487 -0.2598166 2.9367852 13.1648855 2.734289 -0.8210835 -0.18527544 1.0929166 14.490362 -10.608408 3.2653599 6.7107167 10.535417 -3.3253071 -1.2900726 -2.0586634 -0.27050567 0.33498424 4.5405087 7.7111993 5.8638787 3.6595078 -7.1515265 -1.20112 -11.400231 8.475631 0.48147535 1.9922981 6.4020433 10.589903 -6.0197363 5.2536116 -13.379877 -5.37033 -1.0126942 1.2712065 -6.93135 8.738066 8.450945 12.963627 17.517628 2.8037 -0.06718339 0.39857224 9.5342455 -22.838125 10.234848 16.203867 -3.7446127 11.758537 14.148114 -10.9302025 -5.140956 3.5347373 9.875534 -5.3347297 5.798803 1.6653066 16.257854 3.0520935 -6.28245 1.2191942 3.1297364 6.1027327 12.475274 -20.462353 -6.700516 13.805047 -10.906079 -0.15993145 0.6401692 -2.3657627 -11.674046 3.5749848 -5.1297812 3.683981 2.8491714 12.340043 19.347004 -2.719306 -14.116446 6.24907 -3.9312677 -7.804186 11.901687 1.939133 4.320873 13.902863 -4.894664 8.693076 2.4400423 9.741105 -1.1522918 3.7072248 -1.376504 1.9822748 16.587515 4.273835 -12.760676 -10.700703 1.0485156 2.814027 -5.808701 0.7147311 10.543449 4.8648787 -4.6289086 -1.5430939 6.5206904 10.716003 2.7255635 15.247016 -1.0912423 -2.000712 1.8418684 5.934124 5.7683353 7.463502 8.469012 3.1790798 -4.335616 1.4234064 3.4802895 1.3759278 3.546014 -9.181693 1.3084645 -4.0694747 2.373396 -2.1254556 -5.9148397 2.5334182 9.359931 -13.64881 4.6098447 -5.022544 -2.9983635 -7.3811927 9.862522 -6.0113325 -5.6221495 11.9724455 -8.3009405 5.74247 -23.128702 5.966728 -9.460823 -1.4934016 -7.5711694 8.649219 4.189892 2.0568767 -3.9766545 -6.6011696 2.1741295 0.7727283 14.393375 -2.0180333 -9.028265 -4.2605643 -3.1836078 -3.2151725 3.0581467 -2.5373402 0.90274966 5.8005953 0.032981932 -1.1002072 -6.029736 14.714701 10.717331 0.046618003 -2.2618005 2.891933 4.493141 -6.4200134 11.608673 -6.496278 -11.598444 -7.630396 4.564718 -7.1388264 -3.9442575 -5.6043243 4.437299 1.6136876 6.336445 -8.119933 10.984216 -3.6636155 -7.8273487 -3.784801 0.7701416 3.7603452 -2.7256446 16.721958 -3.488538 -0.55656517 10.2532835 -7.096256 -9.317719 4.8716598 -4.3669534 -0.35539 10.123059 9.100997 2.256871 -4.5274487 9.139315 9.847863 8.189595 2.2630265 6.8648252 -0.4247589 5.605206 -4.317686 6.033688 0.43142068 3.1284103 4.3036184	(13Z,16Z,19Z,22Z)-octacosatetraenoic acid is a very long-chain omega-6 fatty acid that is octacosanoic acid having four double bonds located at positions 13, 16, 19, 22 (the 13Z,16Z,19Z,22Z-isomer). It is an omega-6 fatty acid and an octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-octacosatetraenoate.
441443	-0.33791786 1.9215959 -1.7728981 -1.440417 -0.68073 -1.9125173 0.64127785 1.6575466 -0.89267415 0.30171314 1.0654836 -3.717122 0.33525324 -0.89084953 -0.91411686 -1.8166852 -0.94479537 -0.8631984 -4.3440065 2.3947728 -2.6341522 -2.4751844 -1.3825654 -2.766019 -1.8660095 1.3673972 -0.46549273 1.2641441 -0.9727526 -3.2208397 -0.51941925 -0.43231827 1.4085203 2.9680889 2.618014 1.2311264 -1.1982445 2.221309 0.92247146 1.8098571 -1.5916443 0.16145782 -0.42618054 -1.0024748 -3.6058283 0.68121386 -0.17944896 0.63795364 -1.4988606 1.8241894 1.7338265 0.22307092 -0.22181226 0.8617795 1.5117749 0.2119189 0.19228044 -0.75658554 -0.31615373 -1.7103634 -0.8952905 -2.1323597 2.4448433 3.3385403 -2.2163844 2.5339417 1.4619231 0.59598505 -0.5031949 1.2122992 0.8393357 2.161979 -2.4714844 0.047974512 -1.7439033 0.4313271 -1.3792773 1.7680641 -0.14321049 2.549105 -2.9280086 -1.3730245 -0.14658175 1.9061024 1.2135508 -1.7253023 -0.21613461 1.5285404 3.0445132 -0.24125156 -0.97455764 -0.32850993 -0.26661882 1.0848857 -0.5361153 0.4990477 0.7928775 -1.7973158 -0.8902118 0.6938166 2.2404368 1.0136203 -0.9202923 -1.4367937 -0.74609244 -0.9647302 0.4931365 0.18221052 -0.8115989 1.3134862 -1.310548 -0.24227731 -2.5165434 0.51909274 0.44835725 -0.38794804 1.2602468 0.97743094 1.8013027 2.708247 0.27037102 0.4174698 -3.2005925 -0.14534989 -0.21058315 -2.405129 3.0847716 3.2334344 -1.0206859 -0.36319336 3.8441205 -0.5809876 -1.6783249 1.8972365 2.79581 0.2652542 -0.71736664 0.41936117 5.02541 -0.65362 -0.35536388 0.809721 0.24583878 1.9337764 4.2284164 -3.3527365 -2.5031116 3.2498813 -1.7838039 0.8390272 1.758086 -0.3793249 -1.8551885 0.8212709 -0.9433463 2.232872 3.3559506 2.374584 1.7489142 -0.7308982 -2.4022334 -0.5325522 -1.3199614 -0.9980072 0.8596587 -3.134237 4.9859896 2.0375378 -1.4506681 0.8749135 0.07248485 1.583173 1.1810839 -0.15206231 0.16414976 -0.94299734 4.919257 1.8679681 -2.615898 -3.9564927 1.3962014 -1.332 -2.9445536 -0.5842319 2.2900474 2.745601 -1.3097745 -0.27728635 1.806542 1.2483197 2.6418636 3.0156744 1.0989838 -1.6339924 -0.6132596 1.1699376 0.6929129 1.0336567 1.1873477 -0.94089174 -2.7875335 -0.8475001 1.1249982 0.938143 0.9534241 -1.0666485 0.7139414 -0.32783362 0.6598366 1.6224823 0.3215111 0.45195583 -0.17723554 -0.81501466 1.547942 0.85115683 -2.1531641 1.1169814 2.8292594 0.73317075 0.022200137 0.15117222 -1.5307273 1.5774713 -5.1710253 0.033663303 -2.7622275 -0.1697213 -1.8902341 2.0035982 0.3546522 2.9402256 -1.6611778 -1.1795263 0.50984055 0.69533503 2.1592245 0.2567189 -0.50991553 -0.66166204 0.7285522 -0.72532797 -0.20134483 0.25903934 -0.1421772 -1.8174607 -0.19632918 -1.4473507 -1.8317657 0.19875273 1.9698452 0.65856147 0.5457785 1.8633844 -0.7737522 1.191566 1.8392045 -3.1862137 0.30857092 0.06697965 -0.66210663 -1.7376842 -0.5565278 -0.3622584 2.183453 -0.44903377 2.1101878 0.67570925 2.0051258 -1.2476745 -2.2400372 0.46773317 1.5525651 0.9429058 3.016758 -0.18517557 -0.48607603 -0.9981103 -0.08426416 -1.4765644 -1.7112713 -1.6310644 -0.23198207 0.19973779 3.2377424 -1.9805199 0.03897725 0.82803684 1.4451922 -0.17725742 3.0604174 -1.4624078 1.8405662 -1.4531785 0.5762859 -2.644987 0.5669703 0.56823534 1.1760901 1.3887916	L-canaline is a non-proteinogenic L-alpha-amino acid that is L-homoserine in which the hydroxy group at position 4 is substituted by an aminooxy group. It has been isolated from legumes and plays an essential role in lugume chemical defense against insects. It has a role as a plant metabolite, an antineoplastic agent, an antimetabolite and a phytogenic insecticide. It derives from a L-homoserine. It is a tautomer of a L-canaline zwitterion.
71768094	3.2455974 7.5638404 -3.3752217 -4.476412 0.092764854 -3.3757036 -10.182574 2.058376 -4.9871254 2.633777 7.0587306 -7.283656 0.73494613 9.578016 2.7574353 -0.13926744 5.291022 1.2626078 -5.019922 5.146874 -3.857473 0.8993566 -3.428227 -7.116169 0.5834594 0.7828492 -0.48935375 8.551771 -3.332045 -4.297713 -0.20374191 0.37595576 2.752006 5.186932 0.27585697 2.4554536 1.938745 2.487678 -1.0097611 -0.94476557 -3.8770285 1.3462532 5.4312935 -1.7718863 -0.00961341 -1.3816245 7.791744 -6.6589813 -0.44711852 1.0474652 5.1908536 -2.8064897 1.5820932 0.695787 -2.5161142 0.4593849 -2.325219 -3.1239698 -5.514219 0.63199186 0.32482636 -0.17790425 -2.8234153 3.6508992 -1.6449692 0.7892159 -3.5086427 2.3719428 -2.8141768 2.519135 0.726323 2.3593504 -1.4456798 -2.1310167 -1.243265 -2.1645715 -2.6802409 5.527547 8.292479 6.4676933 1.4214287 -3.2722478 1.8743414 2.8438416 -1.1488771 -3.6586938 1.0026882 -2.0216136 8.4896755 -4.3963537 -2.6108453 -4.676227 -1.4334799 1.7144649 -1.3657929 3.75884 -2.5281508 -0.39360166 -6.543652 1.2288327 -1.391063 -7.867772 -5.6564813 -0.4568953 4.127336 0.9800915 -0.77320683 -5.675908 -0.46926036 4.368799 -1.5863171 -2.1661074 -2.377299 -2.2173214 6.7379627 -6.2720523 3.1076279 0.8973092 1.379342 5.0889688 0.43644947 -1.272255 -3.7706237 -1.4840826 7.425243 -6.990143 7.244238 3.1361926 0.7931937 1.9827071 3.8550658 0.2468887 -9.197333 3.7711658 5.986325 3.737363 0.30941206 -1.859131 1.4836526 5.617469 -2.3387194 -0.7208157 0.7878546 3.0978758 7.655008 -4.6795373 -2.9642081 4.592439 -5.1533146 2.734401 5.5543456 -3.5045264 -8.472244 -0.5161986 -2.6949878 -1.456923 1.7564983 1.0500144 0.326838 -6.2967243 -2.3074396 -1.7060332 -8.105367 -2.2768779 2.0762167 -4.4894967 9.382542 5.1073375 -2.4629374 -3.2495954 -3.0002432 -3.5598164 6.7213254 -1.3182737 3.1888235 -2.8115013 2.2588065 2.9343507 -4.747002 2.5902562 7.0240383 1.4352031 -3.9344072 -2.2513864 3.6654882 -0.77741086 -6.076158 3.3201303 -2.485284 1.8796034 7.9346147 -1.885478 0.10942335 -2.8551524 -6.2598267 -1.6797699 -0.46160072 -3.1000447 0.882458 -0.0360227 3.7659867 -7.369424 0.68577766 1.8374956 0.31333134 2.460385 1.3668149 -3.053613 4.0186024 5.023566 -0.54822254 6.602367 1.7845821 3.8375201 5.2294827 1.4436107 -1.1638906 0.7718861 -3.3551128 -2.0041866 6.077902 -9.013253 -6.3801517 -5.230785 -7.3339386 -1.5609686 7.2658687 -5.659832 0.7923857 -3.4744992 2.1638699 8.486912 2.9793034 -3.8670316 -0.6569453 2.0033398 -3.439594 2.1138306 2.2428303 -0.020876244 1.69544 -7.335746 -5.4148197 1.0532423 -5.0140705 -4.071667 4.5534286 2.4963708 -5.4219112 2.1142733 2.8894064 8.138815 6.44803 -2.0640042 -4.655677 0.9801376 4.966149 -4.415301 1.2379699 -8.173731 -1.8583161 -1.6085074 -7.261075 3.4231298 -8.335257 -0.97984695 -2.319904 0.097781345 1.2176114 5.7575054 1.5683857 -1.5687919 1.4696143 8.127741 9.968702 -8.507353 2.5012305 4.1792836 -3.8959641 -2.4692852 -8.501696 -6.757194 -6.054443 5.8761506 2.6369872 -3.5823128 2.848884 0.06911339 3.8031874 -1.1946641 1.3877361 0.22409633 7.430062 -3.409328 1.5163817 -5.462351 1.4345868 1.1701993 -0.43235356 2.703823	Vortioxetine(1+) is an organic cation that is the conjugate acid of vortioxetine, obtained by protonation of the secondary amino function. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a vortioxetine.
25181189	-2.7924082 9.132533 -10.444012 -0.2692315 -2.096344 -12.12897 -9.615332 3.0012965 -1.0052476 7.2964945 1.96381 -10.161621 -1.5127183 17.06747 2.403065 -1.1040361 10.21122 3.1886015 -19.764824 7.8849382 -9.729784 -12.4773035 -6.009042 -7.6164436 -3.0059338 2.9398508 -1.7698259 15.331963 -4.1583805 -10.440221 -0.16398422 -5.6297693 4.9283752 10.025592 9.794946 4.5380726 0.56471467 1.6074065 -7.6734743 -0.3461535 -3.737483 6.685142 5.137231 -7.039079 -6.104846 -9.08717 8.808441 -1.0045377 2.949173 9.981813 9.672017 -4.330557 8.988894 2.347601 -0.88895595 1.8190904 -5.8928075 -5.1447773 -7.464926 0.5291851 0.74941075 -0.37196827 -2.432651 8.6112795 -4.992044 -1.1748593 4.5089755 12.921645 -0.1557307 1.553038 -1.25245 5.79553 -8.864655 -3.0330074 3.3048933 -8.475193 -12.548068 15.904923 13.411884 14.896397 -0.12034556 -6.486187 5.2973757 9.236958 -0.0032359362 -4.4448915 6.282277 -7.3947587 17.56504 -11.419138 -3.103269 -6.2962327 0.17012338 3.1517415 -6.529123 9.016667 -0.11694029 3.5207028 -5.5277004 -3.8573585 -2.3478727 -13.459691 -14.373257 -0.9958956 15.624196 3.155695 -0.5322786 -10.918912 -2.2965913 8.670655 -8.381917 -7.152971 -8.981962 -5.9191566 16.927153 -8.013876 8.604979 0.9847207 8.003486 11.131522 3.6877177 -1.4839725 -11.259781 -4.4255304 16.42274 -17.349201 20.185024 7.4455237 -3.1136365 11.404606 11.950592 -1.122397 -16.173576 9.087655 20.26887 5.7220926 3.7916508 -0.0060169995 6.633849 16.561655 -2.248486 -5.2173653 -3.7438407 8.63448 16.272476 -4.620281 -4.5746584 10.525153 -14.405153 0.22178832 10.591388 -6.3679504 -27.235472 2.906004 -3.8482757 -5.751644 15.912444 2.2401824 5.0856833 -16.165667 -8.312032 2.926453 -14.743675 -5.052286 5.097181 -6.3840637 21.64617 12.596921 -11.202265 -10.980111 -0.8911185 8.056486 11.608057 -0.41264856 0.5465424 -8.506206 5.0473676 10.992622 -5.2686305 5.517373 6.289011 -0.28411943 -11.913557 -7.8712335 8.167606 -8.67123 -9.214793 7.7454424 3.6266656 1.4212744 11.708987 3.2922485 2.8296504 -1.8375889 -6.688299 0.64232796 4.7362847 -1.2691618 -0.99107486 2.8683493 1.5132045 -16.946413 5.553071 11.48412 3.2869775 5.474404 2.5719352 -8.068827 7.0105147 4.5832953 4.8873386 7.5148935 4.152268 -0.33237076 5.667277 6.8445954 1.5012705 1.7507887 -6.775553 -7.301001 6.558971 -18.80744 -8.69796 -2.665711 -15.064157 -7.235307 2.2735283 -6.368587 -1.4222531 -5.576167 5.486936 10.776468 6.8461 -2.521854 -3.013077 -0.45824128 3.4066486 -0.046724193 0.9371456 -6.2366343 -1.8328588 -10.561697 -9.387681 2.7960136 -1.4898256 -7.279207 5.3121057 0.89342046 -3.3004918 -3.730928 11.759837 12.193301 -1.3919932 4.1312366 -5.6790953 5.268263 11.227987 -11.70808 0.18486926 -6.72822 -6.850626 -4.4529333 -15.734757 0.5410303 -14.317165 -1.8580658 -0.29657006 0.86294985 5.9676075 8.857916 3.80785 -7.6429834 -0.81470513 11.634146 11.94737 -10.510646 4.4339633 5.04139 -3.5096967 -5.912475 -20.330193 -9.450181 -6.065314 12.897828 7.057405 -12.110541 -2.822938 -0.15202916 15.447589 1.6296475 -1.4744662 -6.0503035 18.313988 -4.902932 -1.6027589 -14.119924 7.460986 -4.2576838 -3.4913704 8.868951	Jaspamide O is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle and a substituted aniline.
131801222	-2.278261 1.1751683 0.7959875 -1.7721128 -1.7105132 -2.7066596 -1.8990439 1.0619094 -2.0508587 4.6657076 5.0890713 -4.136561 1.1058177 5.8699265 3.0431526 -2.2260888 3.9238753 -0.38103184 -8.652698 3.4904184 -3.2900748 -2.3598216 -1.8096632 -6.08975 -2.3251648 0.3587184 -0.78145236 6.917399 -2.262708 -3.2925568 0.77733445 -1.6461284 1.854819 4.8760667 3.0175486 2.8138218 1.0832769 4.2896247 -0.3166627 -0.6062286 -2.6476421 -0.43297362 1.596837 -4.105012 -2.2209501 -2.167825 5.204606 -1.4948096 -0.59311604 4.744164 3.9839208 -1.2632505 4.3485327 0.8217354 0.905367 2.0830743 -2.1871963 -1.8855586 -2.9912353 -2.1813338 -0.81024706 -1.7798805 0.17333385 5.035482 0.73566645 -0.89674187 0.2194243 -1.650008 0.22389016 1.4337798 -1.111399 2.2551975 -2.9602787 2.9089031 -1.206172 -0.21526 -2.6540668 4.63033 2.650818 3.1781762 -0.1957496 -1.3557093 1.2990401 0.8947844 0.41796124 -1.4417855 2.8137336 -0.6455544 6.6573305 -1.2226616 -0.952903 -2.8380687 1.719448 -0.6484613 1.548239 1.0528542 1.5014768 1.5529934 -0.8515823 1.1599326 1.7700891 -0.5668137 -2.8699753 -1.0582317 1.1183231 2.5763006 0.6917615 -0.59897757 1.7445709 4.9337354 -3.6131241 -2.4490392 -4.8613377 -4.13091 3.3633976 -0.9286157 2.0261862 0.27149132 -0.2975222 3.4563825 1.2609577 0.8661369 -3.9400854 0.16324325 2.165103 -6.719764 3.9195802 3.8025017 -0.5110137 4.4274583 4.020272 -2.0102127 -5.5954027 2.333099 3.8643136 2.236339 0.73787886 0.44589192 5.685409 1.7297375 -5.940344 0.9909909 1.8777478 2.7022285 7.9674106 -6.457224 -2.7573094 4.379032 -5.9022713 3.5623212 4.7949452 -3.874469 -7.3875346 2.5020251 -2.770839 2.4203641 3.5488594 2.7634315 4.4152627 -3.4022477 -2.1001322 -0.068429865 -3.7967129 -1.7876086 3.7104106 -0.6652278 8.6338 5.5500426 -3.381047 -0.08842948 3.0335245 2.9846487 2.670107 -0.64601964 1.7707679 -3.6120853 5.4326615 1.9907913 -5.6709785 -1.3944192 2.8708465 -0.9607514 -2.5383708 -0.6624977 1.885678 -1.2321464 -3.2304041 2.4365826 0.25159872 0.23220746 3.595123 0.74725056 -0.80942833 0.4894261 0.40996447 1.7625861 1.7978673 -1.0885015 1.5247662 1.2229967 -0.079477355 -4.379769 3.299592 2.9405217 0.109379485 -1.4540579 -2.06942 -0.47000724 2.1009068 1.9845973 -0.6396131 3.9813802 1.8797389 -1.7902266 2.7592018 2.38347 -3.3423078 5.488597 2.5852118 -0.027980428 3.0739253 -5.7915616 -3.3266273 0.97188014 -6.863321 -1.7633803 1.859179 0.18964773 1.2933482 -0.5608847 2.0422223 5.6269403 0.17405766 -1.3439814 -1.4545553 0.09209883 0.17541423 0.10267776 -1.588308 -0.6264755 1.3491831 -1.7966105 0.3994568 -1.3590407 -0.34628895 -0.053489536 1.5450394 -0.5262991 -3.7638214 1.9356778 1.9503037 4.9099545 4.884188 2.4710944 -1.5754917 -1.232688 1.5915347 -5.2891183 -0.84054303 -2.5966058 -1.635855 -1.0799305 -4.198635 -0.8712706 -1.5211806 -1.9110249 1.05637 0.4016937 3.423682 0.9521768 0.18647362 -2.0952349 0.019086786 4.0789375 8.326389 -1.9057026 0.2883085 3.6589663 1.1309307 -0.8268237 -5.3549814 -5.4572053 -7.0761256 2.713392 5.485895 -3.0224943 0.6920186 0.17879368 5.6340322 2.5853748 2.9152033 -0.09281388 7.7367964 -3.4598203 1.5240589 -5.33298 0.7833096 3.315844 4.0091906 3.0170457	2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol(1+) is an ammonium ion resulting from the protonation of the amino group of 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol. It is a conjugate acid of a 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol.
71728421	-0.20121409 61.700275 12.177826 -113.86126 -4.1437306 -114.88128 -25.5576 42.855484 -54.249126 15.61782 55.637836 -85.70821 0.4180754 -35.077446 -17.728771 -52.818928 4.5859632 -10.1041355 -83.429565 56.66514 -95.68277 -55.964645 -49.057384 -90.32833 -42.44838 26.50879 68.48229 60.8997 -48.720547 -84.08657 7.865905 -46.803013 -4.5874877 80.12881 42.403786 52.52843 -4.080231 56.542686 0.42310435 105.83497 -37.82097 -9.105716 -12.575278 -4.860326 -115.89521 -13.054463 12.477811 28.14253 -33.530346 80.23996 75.59606 35.215126 11.052469 51.667576 57.544815 -14.090353 60.134808 20.852573 -20.044315 -31.263184 0.84383714 -46.6003 82.69635 48.62 -69.8652 49.415787 55.973835 35.219364 1.750683 13.309237 0.8794426 76.54568 -90.48137 1.2665546 -47.701168 -6.7713213 -62.58121 -3.8793774 24.066526 87.7661 -101.32053 -61.275253 -41.972668 82.46984 66.57227 -53.509583 11.245637 51.732433 86.74655 -4.0142627 -12.149765 -0.28969163 -23.072626 63.28991 -12.402097 25.798925 1.9315401 -9.171873 -61.32556 30.404852 25.678213 16.02281 -63.41634 -53.261425 13.826674 -42.809887 -44.538082 -7.696329 -15.233075 89.88715 -77.26162 -61.29675 -70.78794 25.600937 39.23742 -43.70697 23.578451 69.04108 30.028202 78.54529 40.656246 -9.278573 -60.32771 -5.1885457 66.17931 -101.28956 129.10669 123.94967 -4.8912582 45.59328 129.68063 12.482826 -92.3199 99.136055 84.438545 -27.083815 -31.285961 -21.055073 144.75314 11.125244 -20.944237 -46.291023 32.469078 83.259605 110.457664 -126.04586 -22.940506 70.23282 -88.14797 0.25617447 36.912106 -8.883898 -60.094673 33.819027 -16.64828 -14.82488 81.24163 46.40249 93.94348 -56.80598 -121.191345 -2.8768325 -60.911743 -82.830956 29.382566 -89.84715 144.48439 45.14445 -63.3819 2.5266864 -44.039474 56.77327 39.249935 13.483869 -4.7963934 -48.522354 126.756546 124.67484 -135.20044 -144.47856 84.526505 -19.709991 -55.111282 55.537273 76.23369 32.367653 -32.70709 24.339783 38.838615 78.45427 105.78986 74.40069 27.083176 -59.528786 -42.998096 9.991539 47.878555 38.304882 22.764406 -15.58495 -38.98784 -62.384914 29.718245 71.45219 -12.480502 -23.624458 67.61651 48.10545 56.474934 67.14146 25.276533 9.458208 12.704642 -17.285463 39.47618 50.40416 -91.52863 -9.301541 34.6379 6.078576 23.372614 25.651482 -59.919945 26.090483 -108.672 9.465962 -20.6708 30.296288 -79.98315 57.347675 -2.8517287 20.726967 -94.06968 -38.750683 40.495934 38.047585 55.488033 2.5800655 -14.973934 14.819597 48.715847 3.6937711 -19.310833 -19.227745 29.445389 -48.91247 -3.2564688 -7.6177163 -64.66063 37.811554 106.23024 48.7565 1.300765 42.217426 -46.517345 6.6688914 98.04332 -46.266018 29.405308 -24.201248 15.791623 -75.26711 -30.1613 6.7194524 8.169112 9.347673 32.085453 54.00862 86.69167 -39.91542 -21.940052 1.3992715 32.705296 63.03508 104.941696 -31.60616 -16.194164 6.2431397 -43.790302 -18.520605 -72.86539 4.388424 -14.397446 39.6296 84.85453 -8.378146 7.953053 13.073576 50.398033 -32.157234 123.56912 -19.269766 78.31422 -48.679173 -23.368746 -93.65553 12.774712 -0.39604577 57.33485 43.872795	Exendin-3 is a 39-membered polypeptide consisting of His, Ser, Asp, Gly, Thr, Phe, Thr, Ser, Asp, Leu, Ser, Lys, Gln, Met, Glu, Glu, Glu, Ala, Val, Arg, Leu, Phe, Ile, Glu, Trp, Leu, Lys, Asn, Gly, Gly, Pro, Ser, Ser, Gly, Ala, Pro, Pro, Pro and Ser-NH2 residues joined in sequence. It is isolated from venom of the Gila monster lizard Heloderma horridum. It has a role as a glucagon-like peptide-1 receptor agonist and a metabolite.
46926269	0.20085633 12.635523 2.8067088 0.20954344 2.4948008 -22.669964 1.8151324 6.862927 13.51809 4.2907777 5.031991 -8.145885 -7.3633013 11.004766 3.2020445 -5.019127 4.448022 -4.466692 -25.48518 12.781272 -10.989798 -16.10668 -13.951533 -6.046007 -10.67721 1.1291577 0.76962453 8.865046 -1.9207641 -9.996492 -0.18633534 -2.515121 4.099565 9.4904995 17.74407 3.110712 0.051625192 9.964676 0.43886 -1.0746056 -10.004697 6.188645 -1.4762197 -3.7330177 -8.336975 1.0698107 3.372172 4.5592284 -1.4870545 11.925155 14.847087 -3.8974192 9.6612625 4.880704 14.915909 -4.548883 -3.8769946 1.7159194 -8.309973 -3.8866153 4.803875 -5.681194 4.1563497 5.9552135 -6.21329 2.412387 5.12205 4.214648 3.5320516 -6.319667 3.0345294 6.2862077 -13.52758 4.8476124 -1.2407013 -3.9686317 -18.585182 11.01935 1.8465823 4.2932024 -7.663866 -11.381453 -3.289001 2.39713 1.2748185 -2.659202 12.953994 6.100511 9.949831 -5.6033683 -2.4641361 -1.1162643 2.6305146 3.746961 -6.474746 -1.1731436 12.266644 0.07672274 1.9952447 -2.5793974 7.9828935 3.0750015 -15.864772 -1.8094764 6.221564 0.036661364 1.4953507 -2.1650846 3.2387004 11.240714 -11.22804 -0.83957714 -0.8528105 -1.5042169 17.218147 -5.037692 -2.31392 0.69555914 12.321787 8.634702 12.901061 0.07015682 -19.005747 -3.4407434 9.562204 -19.96051 21.12792 12.151657 -5.841257 13.944175 4.185419 5.046801 -16.339169 16.539324 24.884178 3.6040175 10.237652 -1.172558 18.597044 16.305973 -2.1042044 -3.022263 2.9652832 7.7393613 25.877937 -9.081463 -4.451557 21.661818 -14.264893 1.3369472 12.18281 4.220754 -19.28186 0.35146555 0.505376 5.5361266 18.886131 12.508195 18.246498 -7.1535296 -15.057072 1.7723308 -16.895927 -3.7592442 6.87095 -8.807869 28.791395 8.072131 -15.056861 -1.5021033 9.073973 11.05442 10.759088 -5.3630257 -2.1480238 -3.25153 17.892086 10.9027 3.3379707 1.3865051 -7.372811 2.0994258 -9.872475 -1.4211674 3.6762986 -5.0620437 1.2403804 -5.873975 2.627991 -4.0150065 10.882445 7.439017 4.157815 2.8847966 -4.307002 7.122741 4.2636075 -2.1572409 -3.7550468 0.8369835 -5.174425 -7.0408025 7.193978 15.000252 7.7719913 4.1365623 0.47829965 -2.401169 5.3815746 10.529179 3.275221 -1.5315094 -6.2842593 1.4377198 -4.494685 7.364898 -1.8460698 3.3304594 7.6891017 -4.7232504 -3.8732703 -6.9757957 -4.941066 6.191215 -6.595641 -11.119445 -8.012199 -0.9200793 2.732285 -0.31479502 -0.29118747 6.3037834 1.4766506 1.5525085 -3.5695753 -1.4321756 12.439176 -2.1757514 -10.033826 -6.032299 1.449413 -4.515475 -4.2325892 -5.0604715 9.962594 -0.058875315 3.278804 -5.213293 -2.1977465 -1.9193667 7.392599 5.739344 -0.9304806 3.8710704 3.6427336 10.496186 -0.08393562 -16.106506 -6.312048 1.5499076 -4.5660768 -4.964423 0.033423446 -0.85749614 2.110492 -5.123347 4.528561 4.1485415 7.675353 -2.9352896 2.0273147 2.9598603 5.4096165 -1.4954329 17.385284 13.012746 1.1986969 -10.027126 4.442741 6.5487895 1.8695717 -7.358899 -4.1868396 0.5479711 10.174128 -10.816761 -4.1569753 -7.1267548 10.18176 1.3902282 6.2218223 -5.101739 18.164745 -5.808534 4.691126 -13.336408 -6.12676 -0.79121566 6.8502674 7.1556726	UDP-N-acetyl-D-galactosamine(2-) is dianion of UDP-N-acetyl-D-galactosamine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an UDP-N-acetyl-D-galactosamine.
9400	3.9014914 10.184422 -2.9376369 -0.61924577 -4.1700306 -10.833637 -4.3223925 0.3055313 4.948502 11.537453 10.2624855 -7.359308 -3.6270537 12.586635 4.1934953 0.58266824 14.170944 -2.8128974 -16.891647 8.998959 -8.33941 -16.584007 -10.022529 2.263675 -9.347388 2.1177442 -0.9033159 12.993943 0.04210283 -8.949338 -2.2193942 0.84584683 0.3386757 8.323041 9.988154 2.553679 -0.28766412 9.073229 -6.3054023 -1.2945423 -7.1220655 5.8806915 9.988363 -8.09844 -3.8999345 -2.0218096 3.2534735 -3.5950556 -3.9322748 3.7582736 9.600121 -4.887916 8.078955 0.3585558 5.431776 8.634851 -2.2086136 4.2380533 -4.981156 -3.2767768 10.876943 -6.2766356 -1.9883225 11.68921 -4.7163806 -2.8047235 4.508165 6.763158 2.1557765 -1.3205671 -5.72503 3.8426762 -11.38267 2.8503582 5.5832744 -4.9974003 -2.6989536 8.416403 5.1397877 5.8329144 -0.9276067 -4.1060867 -2.4640112 7.325979 1.1075561 -8.477607 8.554338 -1.4769467 13.7337 -4.202532 2.5054343 -2.351838 -1.057976 0.6995791 -4.4619603 8.13281 5.123189 0.47594965 -4.2707086 -2.8468342 3.490068 -7.495304 -10.163142 -1.923156 6.2014546 2.9540632 -4.700699 -8.014891 -4.1536407 12.002774 -12.958235 1.3508313 4.641125 -0.6209973 10.013092 -4.1494193 -1.5106367 -2.6904144 4.5643883 6.2059345 5.288997 1.5362271 -10.966477 -1.5702362 9.255413 -11.969705 11.642756 7.9688683 -4.7987847 12.516734 5.1549125 3.811427 -12.323409 4.8757057 14.784645 4.8793993 7.892076 2.557884 10.928278 8.919572 -4.7491946 0.91214985 -0.7932819 5.045134 6.0082073 -9.312774 -8.6617365 6.538095 -6.075792 0.2228306 0.8610855 -4.0012183 -10.321071 1.4017558 1.2189591 0.8927498 10.62521 7.3673697 6.893821 -4.2281017 -4.905899 1.7970836 -9.81753 -2.8355584 -8.165913 -3.8096864 15.425624 1.4748011 -13.21728 -3.9788606 2.8605134 7.3505635 5.4696946 0.15942043 -0.42855284 -6.343951 6.848752 7.9113307 -1.0224514 4.152897 -2.7742631 5.658345 -10.862252 -2.2008274 7.1321864 1.0659082 -8.0300045 4.7650967 2.9544084 1.840177 10.526526 7.4013376 5.656048 -7.5848193 3.7391229 1.6426533 11.9454565 0.20960343 -2.3031783 2.790002 -0.66377074 -2.4147296 5.980883 7.8525057 6.1262245 6.439825 3.6960125 -0.6798247 5.537093 9.194864 -0.17227334 3.1602788 -4.252695 -6.539953 5.2125254 1.5357065 -3.4594738 2.078535 1.300328 0.94261944 2.113156 -8.526396 -3.392407 0.49431628 -2.2503982 -9.025489 -1.3908455 2.2595053 2.6200418 2.6633735 3.179309 6.5129495 2.790483 -3.730784 -1.1613727 3.5797255 3.811167 -1.4313571 -3.674879 -11.7522955 -3.8526447 1.4171499 -6.387677 4.6474833 -4.129273 -6.0074224 -0.30487466 4.259558 -2.4013188 -7.5131083 3.4005327 2.023128 -3.1749976 2.937425 -0.9057577 6.900849 3.900056 -3.2361226 2.9573383 2.0756657 -7.4118032 -0.4989372 -4.4737625 2.2718887 -3.0757961 -7.229812 3.0677369 -4.4057436 2.0603483 -6.3115735 1.6380628 1.7334254 -3.0323694 4.3213177 12.958197 1.0393896 -2.9354827 -2.2673645 -1.790649 -5.0589075 -7.759488 -5.247825 -2.770144 4.181615 2.1823552 -8.166446 -9.532101 0.5050592 8.316069 3.7327478 3.0010917 -4.87799 14.771068 0.8016789 -3.498215 -10.626477 3.2905192 0.71538746 4.6771426 8.009991	Dexamethasone phosphate is a steroid phosphate that is the 21-O-phospho derivative of dexamethasone. It has a role as a glucocorticoid receptor agonist. It is a steroid phosphate, an 11beta-hydroxy steroid, a 17-hydroxy steroid, a 3-oxo-Delta(4) steroid, a fluorinated steroid and a tertiary alpha-hydroxy ketone. It derives from a dexamethasone. It is a conjugate acid of a dexamethasone phosphate(2-).
46878427	-2.6197972 8.614403 2.3657894 -4.6736116 -1.6061971 -25.451433 -3.4344888 4.169662 9.42465 3.589628 7.0792084 -11.846152 -7.2831855 15.160378 9.951143 -3.8163614 7.523903 -5.3811054 -27.13774 13.301072 -11.066153 -16.41868 -7.419631 -11.224242 -4.2378783 2.5940814 0.615026 10.93271 -2.4927661 -5.6228285 -1.527375 -2.2926848 7.8879414 11.429477 13.62271 4.1850023 -1.7510844 8.870097 4.4799366 0.87808454 -10.953312 4.001259 -3.0130928 -6.4363575 1.5008364 -0.6440599 8.300696 -0.72143805 -0.5900278 21.962507 13.6634 -2.5610232 9.823306 5.616092 10.891623 3.730272 -9.641136 0.9086301 -6.90555 -0.5311363 0.23127343 -7.739018 -3.5779052 3.3525665 -5.578491 0.25247768 4.6558495 6.176091 -1.7000214 -1.3348477 6.016742 2.989726 -8.523855 2.6104932 -4.9318733 -11.379667 -21.672153 18.10572 7.253695 10.037008 -5.269989 -13.426238 -3.2271001 1.8002652 5.5351024 -3.3809109 4.0309744 2.3351228 12.881595 -6.3265333 -2.5949566 -8.442913 -3.732707 2.9166443 -0.3180585 -3.29883 8.104 2.2227108 -5.114233 -3.1852078 6.4835715 -10.629682 -17.185823 -1.893171 12.045876 4.3802967 -2.2001328 -6.160868 2.9201083 0.8335878 -10.626583 2.872712 1.6154044 -1.1985389 19.638298 -11.240673 -1.2900692 0.77778226 12.383332 12.797717 13.224994 0.5969789 -13.547037 -8.787068 12.157665 -21.016947 17.045227 12.406034 -15.054089 6.16918 2.2531073 3.3038132 -15.863208 10.221237 27.409462 11.817972 3.0587704 -7.0357647 15.019232 17.411543 -8.278211 -4.2375255 1.4616859 9.796633 27.322676 -12.025858 -5.640041 11.086995 -12.994623 1.5938845 16.013245 -0.5862996 -19.85626 2.0441833 -4.4170413 7.5142612 19.642609 6.025484 11.181602 -11.850667 -16.952215 2.7524395 -6.436652 -4.3616505 14.405013 -8.088102 32.512306 9.95525 -11.199652 -4.724756 5.199229 9.720393 12.099677 -3.7551086 0.7090795 -0.2598752 12.322836 9.1389 -4.568106 3.4387171 -1.7227156 -0.37340564 -19.199846 -3.9886315 3.3125892 -6.626034 -5.009182 -2.0214534 1.2064221 1.4181118 12.61075 3.7027235 3.2504458 7.3461323 -9.899502 3.5215638 6.6035495 -0.7090882 -2.3836927 -2.4823236 0.47178614 -9.755859 6.2466803 14.923832 0.9133487 -0.2535147 -1.9437824 -0.083876744 5.296583 9.415448 -2.2759197 4.207915 -6.0466495 -1.7891232 2.7886577 6.835021 -3.93921 3.751463 1.4366864 -7.6351957 0.5461631 -11.8636875 -7.547295 3.4277158 -9.085317 -9.788532 2.6940124 -1.9669697 5.010744 -4.1431065 3.9243279 13.792492 5.1866536 -1.8177458 -5.759001 0.25102067 7.07479 0.11877511 -8.178515 -6.147379 -0.5592403 -9.360462 -9.047078 -0.9371644 8.115298 -2.1134012 6.406306 -3.6974447 -5.249285 -1.1423584 5.3908424 9.153416 -1.8800156 6.018508 0.7706327 8.006656 4.549976 -18.241013 -1.5810496 -4.057933 -4.6729364 -8.900718 -2.6861918 5.2560606 -8.94364 -2.2494595 2.9386058 3.8712256 8.886636 4.952519 4.8060107 -1.6053355 3.0581179 15.138496 21.017525 7.5604234 5.7378464 -0.07972893 5.0005913 2.9121196 -8.046221 -10.851397 -3.9040089 5.024156 13.053807 -11.358803 -1.5723474 -4.3127866 16.708433 4.7656307 5.895972 -3.2514155 19.128103 -3.590541 4.9895663 -15.023051 0.10800606 -7.580535 9.877455 5.8562865	Luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] is a carbohydrate acid derivative anion that is the dianion resulting from the removal of the proton from both of the carboxylic acid groups of luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]. It is a carbohydrate acid derivative anion and a flavonoid oxoanion. It is a conjugate base of a luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)](3-).
51041307	4.471101 7.258094 -3.0151954 -4.947209 -5.2074275 -8.021171 -6.9272738 -1.2182168 -3.2161775 5.487512 8.177112 -9.34834 0.8106427 13.425388 3.5746334 0.80196273 6.214785 -1.3512553 -10.844108 7.2943206 -9.435699 -6.0716496 -5.9899487 -5.943651 -8.082834 3.1163645 1.2798965 17.546654 -1.3045906 -4.4159007 2.8954344 -0.41260248 -1.5467527 7.118826 11.783618 1.888022 0.10963156 1.8950098 -5.728348 0.554052 -3.9085958 -0.017386526 6.7754564 -2.6331205 -1.8981353 -4.631985 6.119298 -3.2075381 -1.036914 6.0944133 7.4074297 -1.6189067 3.6446521 0.31728855 0.6205048 4.4255037 0.17130646 3.5834277 -1.4868191 -1.8802223 -0.29513082 -7.4451714 -2.032057 9.633194 -2.193626 -1.1900523 3.7544386 5.3021326 1.4922785 -4.572873 -2.4973552 6.5484395 -4.9190555 -2.5199835 1.6841009 -5.200704 -7.1039095 10.93425 6.36567 7.401101 -1.7868712 -0.048115462 -0.59751195 7.7283483 2.5268428 -8.208546 2.0545468 -5.833349 15.400556 -6.319456 2.0470667 -6.5121965 -2.5598104 0.94099194 -2.2062092 6.598169 -2.3750756 3.2178447 -6.7303114 -0.6417829 2.3593462 -9.820499 -7.87082 -0.10474866 5.8904495 2.7042434 -9.04298 -5.5372114 -4.354059 6.3022346 -7.7581825 -3.5104704 -0.80421776 -1.6392486 6.196844 -6.001027 -0.5239278 2.2083764 4.828378 9.682998 4.352585 2.65204 -2.3689063 0.09190867 8.829032 -12.921696 11.0331955 8.483471 -5.288011 4.1794834 6.7098627 -0.25528628 -10.470752 -0.9638542 7.2698855 2.155603 2.843789 2.4613347 8.057421 4.8312197 -5.9641023 0.7566893 0.39228186 5.5487075 2.384953 -8.697907 -4.730008 2.8246005 -5.842752 0.056504235 -2.414758 -5.3728857 -10.880358 4.786992 3.089486 -3.83121 2.320406 3.5480936 3.8882337 -6.3571076 -4.3316426 2.9946587 -3.3066902 -6.268159 -6.456768 -1.9401113 7.741923 3.001485 -1.8196377 -3.2475297 -4.8934627 5.4348073 1.5491319 1.3982022 -3.4019947 -4.5484705 1.1267353 6.7982535 -5.8894606 -1.0069703 2.1990829 5.0489354 -7.8813696 -0.6623028 6.920952 0.34465483 -3.531632 0.32838532 1.5481352 6.1849823 7.3231897 5.512491 4.026061 -7.4469314 1.1968228 -0.37752438 6.733669 0.20990232 3.1117966 2.4711814 6.651308 -0.22984134 5.0265694 4.584786 3.720726 3.8543532 1.897337 -2.4640408 4.0251117 2.6325905 0.56647 -0.50442386 -3.1569796 -3.7187254 1.9339063 4.0298223 1.6062063 -2.3950064 -1.5419387 -0.67087793 4.252919 -7.844986 -4.927504 -1.1248666 -3.5991733 -3.0918124 -2.1526303 0.007640898 -2.8698363 5.022199 2.1994662 3.8170834 4.6981416 -2.5843353 4.4113946 0.49231395 1.0379266 0.8294606 -0.8698907 -7.3389273 -6.8161244 -2.679754 -1.7858618 1.1125757 -3.3705938 0.6823986 -1.6832743 2.4802225 -4.356257 -2.98929 3.5259085 4.164984 0.9278693 4.376087 -1.0137832 2.9133465 6.237778 -2.0937934 -0.5919365 1.0144477 -3.7514083 1.0798602 -6.7905893 1.5019069 -6.9763436 -0.6209289 2.6710925 -0.9244506 4.176393 1.3062692 -1.0200888 -5.019683 -4.853062 7.6629357 9.628022 -3.1977153 3.112112 3.2356706 -0.8780617 -6.6592445 -11.064911 -3.1365411 -1.8410149 6.4136815 4.121073 -5.0769653 -8.671064 -2.0461252 9.655188 4.141558 2.0958736 1.0624704 10.736625 -4.703677 -3.4597538 -10.115896 -0.42501634 -3.200055 -0.28677994 3.6456754	(22E,24S)-24-methyl-19-norcholesta-1,3,5(10),22-tetraen-3-ol is a 3-hydroxy steroid that is (22E,24S)-24-methyl-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
46931142	2.0095181 24.0675 4.087829 -1.3467658 -4.4698105 -37.152885 1.9776613 2.7319832 17.636375 8.415218 3.7766037 -10.2471075 -15.121052 11.807405 4.0680714 0.23073195 12.181543 -7.5653863 -44.192284 26.052973 -13.257882 -30.97632 -24.185513 -9.395671 -17.186783 7.878113 4.3035097 14.508249 0.71048903 -10.761288 4.4935 -5.635888 4.0002875 18.234932 30.603668 1.709703 -7.171513 20.406948 -2.360363 -1.8442824 -22.68025 13.082833 2.125368 -2.8750238 -11.619334 -0.74985087 -1.2989591 8.992825 -9.17258 27.789633 16.718334 -5.6244383 13.920535 5.3066735 20.689846 4.7615967 -4.4115763 18.402853 -9.234266 -7.778781 11.0092745 -15.360631 5.8835044 25.000566 -11.162379 -2.6875765 10.175353 7.1227946 3.1084316 -9.542792 0.5365615 11.097672 -22.96367 6.6910977 3.7168062 -5.308063 -24.547682 22.324186 0.4839049 9.827479 -15.821075 -15.341045 -6.231335 5.5181785 7.761317 -8.30163 16.776361 6.3662863 18.919128 -5.8601575 -1.1821563 -3.6211617 -0.9261754 5.320102 -5.331713 1.1440412 18.247026 -1.3491918 -1.4144667 -6.671957 21.21251 -0.24099478 -24.644613 -5.02555 12.427687 3.4053571 -2.0405512 2.785318 3.8460927 13.2988615 -13.934555 4.481248 3.8414557 -1.6918929 29.583235 -14.582287 -8.114459 6.409702 18.902185 12.254456 12.960423 5.9780455 -31.39007 -4.698702 11.751005 -29.430069 26.221046 19.811205 -19.94024 15.138674 2.9221609 9.832554 -26.77747 26.103243 43.289856 2.3302732 12.862722 -2.5002956 31.93998 21.924702 -8.970582 -0.710081 4.195209 10.505438 37.5272 -20.43135 -14.525863 32.05004 -19.305687 5.713004 13.885668 10.314321 -21.640337 3.4304557 1.5029296 16.408546 35.953064 22.766014 30.638523 -10.278438 -26.55624 -2.0688374 -19.932413 -0.58900565 5.2022424 -8.679944 50.422512 8.639061 -19.153063 -0.74746984 14.357841 17.52419 18.231512 -9.339054 -6.3822174 3.3607445 31.97298 22.08246 -3.3808837 -1.0099305 -16.805569 -1.116213 -19.898207 2.14947 10.260098 0.19871108 6.631916 -12.316143 10.065836 -2.53354 15.836839 13.927378 8.4085865 5.102063 0.8248693 15.866465 11.069336 2.070297 1.9382418 0.17655134 -5.227332 -1.3799926 15.137781 21.609602 14.349377 -0.22474477 0.034732014 -2.2652798 3.6445923 17.163195 9.209775 -1.4900459 -14.281024 -4.3867536 -3.0104327 11.707317 -5.3117127 1.3377129 15.2444 -6.577492 -5.047132 -4.0972066 -2.811854 21.914537 -14.371115 -18.63477 -18.204485 8.004456 2.6460311 8.650348 2.5831187 8.944594 2.7098017 2.2899995 -1.6918123 -1.2271394 20.113068 0.47457206 -23.709013 -16.515226 -2.4408596 -3.2125738 -4.178114 -0.5924531 17.289316 -2.805501 -3.8575733 -11.009456 -3.3895123 -4.191153 10.342497 5.673584 -8.955914 11.618747 10.112792 15.218374 1.3683918 -27.70684 -7.4912915 7.182232 -15.046424 -10.026476 4.9293475 -0.90820676 7.922952 -10.105791 15.904176 4.1386485 13.687442 -7.9142723 1.5322212 8.09719 -0.12273745 -5.11926 27.767197 25.574612 -3.9209464 -15.91185 6.207469 9.249838 5.019075 -7.345195 -0.12304643 0.82042533 13.797779 -18.376173 -9.864702 -5.408606 16.871813 0.2801178 10.418279 -21.359865 32.784492 -5.4761143 2.9441953 -27.993956 -6.827491 -6.3237715 16.139677 12.844419	Alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P is an amino tetrasaccharide antigen consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has a role as an antigen.
9547170	3.8285372 9.531613 2.7115042 -7.099511 2.0564423 -8.718127 -3.3186824 7.5651484 -4.2176714 4.398947 8.740022 -8.77971 1.6485481 -2.9520903 -2.316608 -4.919686 0.60934687 6.223629 -13.184709 1.6539679 -7.394305 -5.0429997 -0.90995175 -12.580415 -4.812412 6.1793714 -0.1717665 9.709665 -7.3142543 -7.5481424 0.5461684 -5.204627 -1.87208 7.1495905 9.035463 6.301286 -4.1267214 15.503051 -1.3056426 6.763207 -4.905523 -6.4937296 -2.072618 -6.177234 -13.187997 -0.24340409 -1.185938 3.9800377 -1.2248666 7.098929 10.478128 3.9522066 6.406896 6.9374332 7.64036 -7.531567 1.9745704 -2.3971813 -2.667282 -4.5955095 -1.7737753 -12.688848 3.583241 15.983218 4.7143273 2.0024364 0.5496535 -2.3733976 7.361732 0.13738972 -0.58313 0.949533 -8.914856 7.3980217 -2.4985538 0.56871414 -4.881192 7.9224067 1.6475192 3.3915377 -6.72078 -3.0125964 -0.85923386 6.9545965 1.8644487 -0.35706013 6.4407825 5.5626497 14.777452 -7.7098527 2.2761962 5.921171 6.29467 -0.681753 -0.5763376 -0.21592894 6.636127 -1.9085498 8.261542 6.3294725 7.858838 5.5520244 -7.0619335 -1.8653253 -11.345716 3.431058 2.6120002 -0.6941527 3.2007108 11.995158 -5.652486 2.9772294 -9.46924 -1.2719488 2.503965 0.7977028 -2.7845607 3.4938354 7.3050036 8.50435 13.186178 3.2659035 -10.700942 -1.4339296 5.235467 -16.67549 11.290306 13.823471 2.455478 9.642384 13.031916 -5.1862073 -7.18609 8.05684 11.836098 -1.6994495 6.0760694 4.171329 17.176472 2.7921653 -6.905231 0.50113606 -1.7128229 5.640163 14.876725 -18.52694 -5.0043983 14.322849 -10.428493 3.4678965 5.747937 1.50793 -10.605049 2.2976236 -5.745552 5.2209115 9.927393 14.273879 19.11749 -3.2002861 -13.764409 2.101011 -9.25191 -8.507026 8.102163 -1.4109799 11.584464 9.870705 -8.80719 7.7944646 7.573354 11.772079 -0.25877097 1.22725 -3.7816722 -1.5965137 18.201603 7.1208396 -11.327939 -13.470415 1.3719898 0.96269256 -6.6261854 2.3001707 8.979823 5.081204 -1.162744 1.2865953 5.37322 8.179052 3.3680017 16.377308 -0.24204855 -1.4177334 -0.91349995 1.0533825 4.0529456 7.597244 2.5145822 1.4308558 -10.340425 -2.2337503 5.957591 6.4953537 2.8988817 -5.3284736 1.3414978 1.6692985 1.2232411 5.085879 -4.733367 -1.6176951 4.9286146 -9.3657255 -0.07290916 0.7969768 -7.7884116 -1.1833848 13.556306 -2.5774624 -5.4845314 6.10402 -7.1100664 7.576987 -20.167032 1.2309786 -6.334841 2.3272061 -7.7963014 5.941872 2.348441 4.391469 -7.200403 -6.783548 1.161418 1.4354111 15.265063 -0.95792365 -6.401926 -0.121749125 -0.0983976 -1.3061321 3.9076102 -3.4143214 5.50488 1.4955167 1.78699 -2.7641954 -2.9012916 7.1966166 7.199352 -0.85047007 -2.007995 -0.027601823 2.2839155 -2.0876448 6.396987 -10.119813 -6.5848956 -3.5076327 2.6024795 -7.0038767 0.06855506 -5.455597 8.633711 -1.1997504 0.6227813 -6.8443356 8.054264 -5.5572433 -4.9119844 -2.8507714 4.413492 0.7159983 4.654919 14.534894 -5.5186195 -8.979064 7.6750603 -2.9583879 -3.522137 -2.4208834 -4.9364104 -2.1132703 10.195272 2.8836665 3.607534 -4.4861717 7.0920763 3.9784083 11.011815 1.12534 8.922482 -2.3154423 4.9810624 -9.60996 3.3912442 0.2687564 5.7493773 7.7928405	Didecanoylphosphatidic acid is a phosphatidic acid in which both of the phosphatidyl acyl groups are specified as decanoyl. It is a phosphatidic acid and a decanoate ester. It is a conjugate acid of a didecanoylphosphatidate(2-).
5460772	2.4557319 2.0935318 -0.4009482 -1.1574346 -2.268919 -2.1693795 -1.5282857 -0.47612458 -0.9815752 1.2762136 1.2214638 -1.1843812 -0.5043236 -0.6082265 -0.6104543 1.0457345 2.8065841 0.5800222 0.7315221 2.788206 -1.8389039 -0.20410173 -2.6919217 -2.3729405 -1.1454377 0.9898622 0.34381145 2.4826446 -0.7718872 0.17814079 0.3579185 1.1015484 1.0375217 2.3813868 2.5574098 -0.31616172 -0.49530917 0.41984156 0.38182878 1.4136902 -3.1885939 1.0138954 2.2511053 0.9530068 1.0455372 0.2221824 0.68022484 -1.2163905 -1.7990252 0.48316735 1.6726738 -0.9286781 -0.23594235 0.7964148 0.848979 2.3618307 0.22492027 1.940909 -1.5410322 0.37702698 1.3558235 -1.1511986 -1.1538187 2.7272735 -0.8338788 0.1850611 -0.21939181 1.0989766 0.8296764 0.02072835 0.098048456 2.196651 -1.7983421 -1.5856829 0.06159073 -2.989773 -1.4532504 2.0692182 1.6101763 1.3882794 -1.4250388 -2.2066617 -0.89693344 2.6039314 1.9686495 -2.895893 -0.49340767 -0.12114356 3.0029168 -1.1874384 0.3089673 -0.57614547 -1.5565946 2.5190656 -1.5091002 1.4434102 -1.152123 -1.317568 -1.1650358 -0.98618793 2.477004 -3.6640518 -3.179814 -0.55401075 1.810408 0.2951301 -3.0440102 -1.8625317 -2.1050057 2.9353833 -0.22454727 0.3917916 0.926181 0.5092746 2.242136 -3.697172 0.30191416 0.7568555 1.7185254 1.6311237 -0.026588127 0.2072219 -1.1378446 -1.2806886 2.1993918 -2.3140287 3.8564928 0.7945165 -1.1100688 0.8313289 0.3968053 0.9519211 -3.7761345 2.4926033 3.8083167 1.094044 2.312318 1.0093796 3.4929461 1.4019704 -0.7678629 -0.9190859 1.0600489 1.7923007 0.93112147 -2.1554823 -1.7197698 3.3971224 -0.16785082 1.7816398 -1.0198612 0.72736454 -0.7213055 -1.0228918 0.6630663 -0.30726832 3.1237016 0.58077335 1.5790367 -0.8971152 -3.7072055 -0.37664884 -2.6312506 -0.21042404 -2.1059175 -2.6477656 4.8891745 1.5187759 -1.4152802 -1.0384092 -1.4690356 -0.4835639 1.9482532 -0.23837607 -0.68683577 -0.26886436 0.05898279 3.3696604 -1.4703225 0.91581815 0.28618953 0.3646745 -2.7227502 0.4116997 1.3683398 -1.0906076 0.16891956 -0.46816114 0.04309663 0.72409713 2.9436014 1.6068873 2.2251902 -0.43286604 -1.7848734 1.2952096 2.280884 -0.39851758 0.84504664 0.58849096 0.46211138 0.03725845 1.4964805 2.961717 -0.13672556 0.6758183 1.2330563 1.5465044 -1.1230651 3.2847261 0.5168721 -0.1983604 -0.19163312 -0.27250713 3.0298114 0.7573887 -1.218618 -3.5577843 -0.3782306 0.7820854 2.6974707 -1.0529503 -1.4592022 -0.045463268 -0.9026921 -1.8409786 -0.076131895 -0.06476107 -1.5758566 0.8646279 -1.3552396 -0.14887166 0.39583427 -0.16328329 0.8931483 1.8591709 0.06932956 0.6957752 -0.6468441 -0.18868388 -0.19091547 -2.0933366 -2.27759 1.2529739 -2.1988602 -1.8987011 1.0160863 1.7808051 -1.8325533 -0.6858208 2.4446852 1.4267502 0.09452367 0.71037376 -0.10123131 1.8670068 2.4872217 -3.3061907 1.1274652 -0.864482 -2.6773722 -0.22142658 -1.1920538 -0.25421256 -3.0913184 -1.0677652 0.2782973 -0.08757475 2.7787786 0.7472085 -0.43333223 0.46518803 0.7701324 2.2416422 2.3225572 -1.686881 -1.0671861 -1.5715116 -2.8874948 -1.101322 -2.5922182 -1.3560123 -0.7005181 -0.93206054 0.1462414 -3.0235512 -1.3699633 -0.48216736 1.906713 -0.044769958 2.370909 -2.3577244 2.6159263 0.018938845 -0.67252195 -3.3233795 0.18551052 -1.9866427 1.606679 1.6845726	D-prolinium is an optically active form of prolinium having D-configuration. It has a role as a human metabolite. It is a conjugate acid of a D-proline. It is an enantiomer of a L-prolinium.
72551433	4.3834515 12.871133 -1.1402334 0.23987326 0.3902415 -15.222486 1.3184389 8.528654 12.939544 2.976734 5.416572 -6.901171 -4.648096 15.430378 2.2344074 -3.4031537 6.306438 -1.4441538 -24.055702 10.893475 -9.541561 -15.297535 -10.842134 -3.568713 -10.493029 0.8201797 -0.6442981 10.417748 -2.0433838 -9.198846 -0.24079964 -1.0534328 4.0115404 9.105515 15.933629 3.3464088 1.1458786 8.247627 -4.3803763 -2.3767443 -7.184204 5.671357 0.502258 -6.4607973 -6.7984977 0.8190644 4.186301 1.2587215 0.6918802 5.7579746 12.920411 -5.799649 8.256383 4.593134 11.04876 -4.1279774 -4.289283 -2.2233856 -9.05149 -2.1460342 3.7344239 -2.8949082 2.1069012 7.1357684 -4.8433 0.80170906 3.7243657 7.031272 4.2203755 -5.0055747 1.6826218 4.809574 -11.804935 3.4672074 0.45873028 -3.3868601 -15.077599 9.747257 5.3392453 5.681239 -6.0285687 -9.439781 1.3935949 2.4998205 -1.6729153 -2.478542 11.734142 3.4306784 9.477168 -7.369959 -3.002077 1.0543668 2.1847708 1.4364316 -7.59345 1.7985451 10.438967 0.20337948 3.25334 -2.6191666 5.0745683 -0.40304765 -13.556468 -1.4622499 7.5535197 -0.24925235 1.7593665 -5.1086497 1.5099299 9.511024 -10.183054 -1.4863063 0.067560434 -1.1807821 14.530565 -3.2362773 -0.7601261 -1.8294685 10.812308 6.0609355 11.211679 -0.49035823 -18.13792 -3.9310594 8.78459 -18.035913 18.235693 8.458572 -3.7864752 11.60341 5.475938 3.1430488 -15.585804 12.765206 22.091623 3.5718353 12.871052 1.0019728 13.071098 16.502615 0.13878343 -3.6244748 -1.8260157 6.3558598 19.996187 -5.879657 -3.5621302 18.370028 -12.206054 -0.08779959 10.424921 4.3249693 -20.665276 -1.5211325 -1.26954 3.267268 16.142519 10.494829 11.063419 -7.354868 -10.759082 2.1996615 -17.463682 -1.8720292 4.488462 -8.632537 22.113998 7.654674 -13.672958 -3.7658765 7.364289 8.975603 8.942188 -5.0547757 -2.33021 -4.32625 13.951201 8.835038 6.4505777 4.9399486 -5.69931 2.5866265 -7.495207 -1.8385211 2.9870768 -5.590182 0.3141418 -2.507346 1.8912606 -3.4889896 6.9740143 7.8190107 2.8077419 0.6533904 -4.025243 5.2472944 2.2545576 -4.204636 -4.881125 2.1384902 -4.443393 -7.356363 5.950914 12.149635 7.212841 5.615663 0.29801837 -4.320418 5.7330947 9.025469 4.4654713 0.187529 -4.9829435 2.790286 -4.109288 4.8086476 1.1052339 4.2539644 4.380338 -4.5468087 -4.4477277 -9.08771 -4.3454733 4.2796392 -6.3684387 -11.199373 -5.183913 -3.8765337 2.2282732 -4.2700324 0.92593473 6.4223075 3.0551307 1.2379727 -4.2876 -1.8706586 10.575254 -2.2392886 -4.7042294 -5.412607 0.37565508 -6.286801 -5.586499 -3.0700529 8.309211 -1.1207659 3.53577 -2.1059537 -0.9080807 -3.3497539 5.927676 5.181223 -0.40420687 3.024467 1.7878404 8.520397 0.888664 -13.58119 -4.0391498 1.1899232 -4.228093 -2.573402 -2.9096313 0.2889173 0.15749988 -4.1097293 2.560942 0.37719363 3.5705347 -0.90366244 3.253859 2.5197222 4.275563 -3.6536682 13.504688 7.403178 2.9931772 -8.498783 2.530846 3.723291 1.1836573 -8.477666 -5.4124494 2.76892 7.027035 -11.11074 -4.666599 -5.656088 8.247593 1.050919 0.5990675 -5.136043 16.170164 -5.76464 1.7983322 -11.28174 -4.408565 0.1956609 2.1214478 6.5623393	DTDP-4-dehydro-6-deoxy-beta-D-gulose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-4-dehydro-6-deoxy-beta-D-gulose. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-beta-D-gulose.
656641	3.4933074 7.0088263 2.333101 -12.254559 7.409139 5.1169133 -3.4780467 4.90685 -6.719763 4.3461533 6.832428 -8.601149 -4.8280673 0.03989397 -3.1221507 -7.408769 -2.1779313 7.7117243 -14.567424 0.8353261 -10.11035 -4.8935575 -3.3358154 -21.439592 -8.671235 10.02069 -0.16347742 22.089643 -11.897316 -4.4349093 0.47677654 -2.179827 -2.0024543 10.562684 13.193429 5.0052032 -4.3911147 30.67171 -11.250335 1.3272024 -7.8433514 -12.334218 -2.0559783 -5.069997 -15.1698 -1.4371417 2.0232577 -0.884863 0.5045233 14.147114 11.248267 -1.8525734 6.925401 -0.97456646 3.3647 -10.50628 0.7119278 -4.042822 -0.16435687 -8.397152 -4.912821 -12.262818 3.9466403 17.412722 10.878169 0.70051634 1.1742785 -13.221252 6.4944983 3.253577 1.424176 1.4210817 -3.2042265 11.313072 -6.502378 7.1303706 -5.143473 15.681721 0.36679786 0.38793048 -12.425262 -4.6090384 0.4590437 -2.0284765 -0.63493115 -2.4842675 2.66387 10.106818 33.289062 -5.3616486 -2.349461 6.320876 6.719784 -2.874988 -3.799986 -5.4517384 3.3446922 -8.492297 12.260323 14.597604 10.054043 8.107479 -5.373074 -7.8619976 -13.2555485 6.800864 8.465719 -5.2865767 3.36571 25.44224 -17.948557 7.4692883 -18.716772 3.9453332 7.7412486 -1.2870144 -3.5465393 1.3537794 2.0822873 20.09827 18.407671 3.2509642 -17.34523 -1.521223 5.091696 -34.485832 23.942907 13.697252 -0.7778151 14.168514 23.628695 -19.32011 -7.1627207 17.97346 12.103995 6.657491 1.915507 4.9218817 23.513266 4.2772546 -14.883326 6.694854 -0.46551052 5.107098 18.430763 -24.889336 -7.7748704 24.749645 -17.055668 5.309314 9.099043 7.4608374 -0.043525726 0.7857498 -12.82718 12.581471 12.598203 20.811432 24.484592 -2.8971848 -17.565166 -3.5335596 -15.450056 -9.432227 18.207262 -0.96467346 10.005116 11.345113 -11.604554 16.532724 16.94009 14.123626 1.3466679 -9.109119 -3.8254306 -7.044719 25.660873 8.466251 -18.13489 -22.114546 -1.0755095 1.8310834 -8.646827 -3.2550306 7.344003 9.710026 0.8474193 4.8375387 5.365306 8.382266 4.607911 19.033463 -5.0256925 3.88393 -2.1119065 -1.7639155 -4.25022 9.503273 5.631014 5.4634614 -18.595642 -1.0920739 4.1236405 10.462215 7.510957 -9.039726 -6.3499312 0.7764164 -8.49983 6.4275556 -13.426204 -10.972008 2.3499768 -19.505157 -2.9443173 3.609499 -10.45825 5.340917 9.931484 1.6406556 0.4876459 10.019767 -9.240906 5.720025 -28.853497 -1.7340834 -4.990999 -0.49367073 -3.0460005 4.212715 0.33761463 4.353173 -7.3993187 -8.665274 -0.59440744 3.6979954 20.550571 3.3991945 -8.792056 3.4985387 11.316132 0.010755971 6.1109767 -8.470499 9.955694 1.5684161 8.543026 -3.9952264 -4.71772 10.626787 5.2855754 -0.5678103 11.097324 -1.7937171 -1.3517544 -3.6195796 6.334156 -20.072819 -5.085981 -6.645555 3.8532794 -7.927191 0.95037377 -10.765956 23.110281 -2.6264374 -1.4685209 -4.989575 1.7500094 -8.195025 -8.086885 -4.262093 10.136577 -2.9804473 14.33399 21.587458 -7.2990503 -19.467327 8.014764 -0.1453482 -2.8412242 -8.163965 -9.592434 -10.953379 18.347902 2.2356288 4.2312646 -5.045782 10.399942 7.8152456 0.6747966 7.1029687 12.961228 -0.6632099 18.753887 -12.934572 1.6753031 3.4675736 3.9499638 10.062907	Polidocanol is a hydroxypolyether that is nonaethylene glycol in which one of the terminal hydroxy functions is substituted by a lauryl (dodecyl) group. It has a role as a nonionic surfactant, a hepatotoxic agent and a sclerotherapy agent. It derives from a nonaethylene glycol.
135566415	0.31107348 6.3153963 -2.4265156 -5.6496086 3.146651 -3.9523718 -11.50886 5.2116766 -3.7671578 1.9531213 9.890847 -8.719546 -2.3733225 11.548669 5.007839 -1.8679278 7.0716753 1.3277073 -10.525069 5.9192467 -7.78535 -3.734128 -4.708261 -8.829669 0.8849654 0.6497712 -0.11811229 9.952832 -3.7043855 -3.9384434 0.7664887 -1.3673023 4.582219 7.169138 1.6904649 4.954597 2.1903412 6.267529 -0.40905556 -4.167133 -4.9319935 -2.61695 2.8458035 -5.1372824 0.1402637 -1.8816643 10.698429 -7.834226 0.60739577 6.2034845 6.161595 -0.27729672 6.3590984 3.369974 -3.0549414 2.4334733 -5.07689 -1.8894453 -5.7368965 -1.6261653 1.8199617 -2.6671362 -1.3701508 4.3839474 -1.1104859 -0.22270074 1.5005896 2.2869067 -1.9028499 4.281372 2.4281483 -1.6907527 -0.91136223 -0.6280074 -2.6745188 -2.154993 -2.2954555 13.637356 11.4963 8.84489 -1.518888 -6.464161 0.12227921 2.5185063 1.7981205 -3.514314 0.22135666 -0.9037479 14.410769 -4.8541517 -2.8190265 -6.7256913 -2.3697543 -0.3809306 -1.2360338 3.312932 -2.8362901 -0.18796483 -6.502615 4.5457726 -0.48720172 -7.716041 -9.61794 -2.9312115 5.021614 2.7108502 0.08029339 -2.9417617 1.9337851 1.804249 -6.514096 -1.7047259 -2.810145 -1.4693675 11.317113 -7.2255344 -1.4859337 0.7657879 2.5354483 10.499881 4.1605554 -1.2262807 -7.976874 -0.45015377 9.341772 -8.377014 8.637569 6.726241 -2.4772983 3.859009 3.6006978 -0.54830027 -11.889191 4.9710317 11.764812 4.6341553 -1.6141255 -4.8559685 4.9009275 7.7283626 -2.6508086 -2.1935127 1.4580808 6.1804743 7.658517 -6.9850345 -5.214284 6.0447936 -9.359666 -0.15712295 9.304598 -3.598749 -9.301656 2.8944728 -3.348435 -0.17595729 6.0696244 1.8901013 1.0606868 -7.70694 -2.5499134 -2.8498077 -8.577954 -4.3588047 7.260348 -6.0603976 12.7248745 5.356435 -2.4304667 -3.4696233 -2.4998014 -1.9845834 8.4383545 -4.755057 2.7253203 -2.1352227 3.195738 0.8852259 -6.896557 2.5367796 6.3007603 -0.9093629 -6.7658916 -1.4629779 5.6521635 1.5402441 -3.9580247 4.466314 -1.3465778 2.1047165 10.319311 -2.2295783 -0.2651273 0.2631547 -7.959646 -1.9903637 2.095267 -2.6658425 -0.20801432 -0.83754945 4.2184563 -8.972989 2.1182208 4.19682 -0.55079764 2.855056 0.13694428 -2.9028046 4.298571 3.1343317 -2.5695014 7.185638 2.1450546 0.76349664 6.667297 0.2525522 -0.5156716 -0.09490362 -5.701368 -1.1723565 5.4829073 -11.067859 -8.183126 -5.4952917 -6.225642 -1.5769222 7.5393906 -6.7207956 3.2906117 -4.2322655 -0.39575678 6.1879845 4.439659 -2.0621357 -1.6775982 2.2512767 -0.9149711 4.179745 1.3093047 -0.5808514 2.750694 -10.679345 -8.433951 0.7975226 -0.4419758 -2.6812778 7.040816 0.59463036 -7.152757 1.6846889 6.425972 5.8451858 9.776791 -0.49970198 -6.486203 -0.99260837 5.5118237 -6.2150536 0.29921407 -11.019814 0.17418009 -4.272106 -6.0649343 8.223112 -8.310755 -1.1694298 -3.2186227 0.7386193 3.3572364 7.4463696 1.661802 -2.2919486 1.0374835 9.550795 14.992244 -6.3327537 1.5578053 4.084614 -2.6154988 -0.89981216 -11.624021 -7.068648 -4.127188 7.2123637 6.5103316 -4.329692 2.097626 -1.9719027 6.160121 -1.3930488 2.1457653 0.75889355 8.424161 -3.5832193 4.5530977 -7.038732 2.408916 0.28486902 -0.82813644 4.0707126	4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol is a member of the class of 1,2-benzoxazoles carrying 2,4-dihydroxy-4-chlorophenyl and (2-morpholin-4-ylethyl)amino substituents at positions 3 and 5 respectively. It has a role as a Hsp90 inhibitor. It is a member of 1,2-benzoxazoles, a member of morpholines, a member of resorcinols, a member of monochlorobenzenes, a tertiary amino compound, a secondary amino compound and an aromatic amine.
11132470	-3.253656 5.787923 0.29007506 -0.5313145 -0.65513295 -13.669445 -3.355806 0.08668345 5.441738 2.893812 2.910816 -7.954715 -4.926346 10.727017 4.778289 -1.5733918 4.752456 -2.6850145 -16.755585 8.422105 -3.9140654 -7.9598513 -5.899126 -4.6843166 -5.1056066 0.81591934 0.60565495 7.958566 -0.7722586 -4.6216917 2.044196 -2.5068264 4.1424403 6.855715 8.818421 1.3185183 -1.6936384 4.9202886 -0.07530662 -1.6001261 -6.246905 3.9957535 0.018669337 -1.7753501 -0.4175212 -2.8969576 3.604917 0.484581 0.85509217 10.685986 6.772791 -2.8895683 6.7215962 1.2730312 5.4987545 0.6084391 -4.9395905 2.0330882 -3.7910862 -1.9322147 1.2508379 -3.8948872 -2.4337351 4.2615404 -2.7277226 -1.5648824 2.4351175 2.9191403 -1.0122726 -1.5126921 1.0841076 1.6236631 -3.0385444 3.0846682 0.19992168 -5.164887 -10.427235 11.027713 3.3195698 4.8995743 -2.5283785 -5.8484225 -1.4032123 1.7901701 2.2237663 -1.7746783 4.7018614 -0.6122807 9.574826 -4.8428016 -1.2130862 -2.8060806 0.44209096 1.2058045 0.052328967 -0.92952704 4.605966 2.3498678 -1.7225932 -1.5602024 2.7882564 -3.4579554 -10.334438 -0.19614601 6.630194 4.006203 0.45217353 -2.1986675 0.726608 3.8043027 -4.198648 1.2445449 0.09329325 -2.7273653 11.381252 -6.1880636 -1.3427509 2.5313501 6.675993 6.3414717 5.4226995 0.6284309 -8.154762 -1.8448999 6.4237213 -13.259939 10.977689 6.164754 -7.1098294 5.6833777 1.8016713 2.1225083 -9.613082 8.050938 15.850443 4.7592573 3.3838084 -1.7085614 7.10559 10.245437 -5.601758 -0.02586022 1.8149598 3.0545592 16.054935 -5.7923107 -5.1984224 8.480904 -8.453827 1.5920106 9.060824 -0.32473102 -11.388498 2.6069121 -1.3165244 3.1785347 11.504127 4.4994445 9.519646 -5.676076 -10.169619 0.7304601 -6.913359 -2.1326878 6.494155 -3.6509457 19.94537 6.4904013 -7.350117 -3.1140633 4.0181746 5.9711056 8.221637 -2.3837783 -0.5149344 -0.99831676 7.128908 7.2486253 -3.393433 2.052408 -3.2259934 1.4192218 -8.187235 -2.6928282 2.5080934 -3.578979 -0.7035486 -1.3075913 1.2063973 -0.2890009 5.0409164 0.95571315 1.6204481 3.6186664 -2.3960166 3.635552 2.3853617 -1.0830225 0.8242967 1.9703943 2.3867283 -5.1157207 2.8537457 7.689262 3.420301 0.56254834 -1.6439869 -2.0235982 2.4191818 5.39011 1.2821673 1.4996971 -2.6256952 -1.6136903 -0.9629565 4.9063287 -1.2404438 2.4380019 0.7594857 -5.088013 1.5482717 -7.4953637 -3.3409252 2.9490216 -5.578409 -6.1270566 -1.4597435 -1.317394 2.8644674 0.10582592 2.8432903 5.4858646 3.985808 -0.027463898 -2.482891 -0.19706622 4.15729 0.5198971 -6.7548976 -4.3296204 -2.5308695 -6.2836423 -4.309281 -0.5803277 3.9059846 0.30757672 2.7193062 -2.9220614 -3.8738039 -1.1942081 3.6834543 6.168971 -0.6762119 2.8686135 0.9751669 4.2595096 1.5081434 -9.75048 -3.4512236 -1.1345791 -4.509977 -5.518164 -2.0889354 1.3340085 -3.5979428 -2.031117 2.1370049 2.5178027 4.3878317 2.0719638 2.466645 -3.2322345 -0.4586364 4.8209844 12.987697 5.0410204 1.61803 -0.6586589 2.8935268 1.6975057 -5.695013 -4.4303846 -3.4230566 4.334104 7.9092584 -6.3388977 -2.367584 -2.0398214 9.443561 2.8589668 1.4019938 -2.1706073 14.220089 -2.587887 3.6536233 -9.591376 0.39414066 -2.7873006 4.695168 5.515426	DIMBOA glucoside is a cyclic hydroxamic acid that is DIMBOA attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has a role as a plant metabolite. It is a cyclic hydroxamic acid, a benzoxazine and a beta-D-glucoside. It derives from a DIMBOA.
51041101	0.9040108 3.356125 -1.3341454 0.064445406 -2.8035789 -4.056859 -5.410374 -2.4973435 2.9529727 5.3765054 3.4163375 -1.3690712 -2.5458198 9.457947 3.7980216 1.1192492 7.7420707 -1.1642923 -8.46925 4.848322 -3.6989787 -9.457304 -5.45774 1.0654134 -5.0067263 1.3318489 -1.1580081 8.543757 0.2535874 -4.8246746 1.4016154 -1.0065982 -0.72560406 4.8046694 8.383712 -0.7694119 -0.9813069 4.8517184 -4.4882255 -1.6463568 -3.6960573 4.8237934 7.5663233 -3.419275 0.10520542 -5.8910933 0.66642874 -1.6519761 -0.7223942 5.1389875 5.425582 -4.580489 5.4533696 -1.6102693 2.6279213 5.58459 -2.169917 3.8882859 -2.2687159 0.019030064 4.397831 -3.4687238 -2.4934216 8.477555 -1.8277965 -2.947931 1.9098196 4.4144554 2.1849773 -3.0156744 -4.454006 2.0792263 -5.3841496 0.13976341 4.078832 -3.0709012 -2.556433 7.509141 1.7091628 4.7683525 -3.8316655 -1.0951766 1.0109208 4.4996557 2.374035 -4.9413276 2.5834641 -4.658248 8.716441 -3.602035 0.8015078 0.38127214 -0.98739606 1.4554445 -2.1688735 3.5201712 -0.29216883 2.6890202 -1.3095295 -3.5689836 1.8184149 -6.486091 -4.342544 -0.20804608 6.0304403 3.6035101 -2.0109742 -7.625949 -3.0889301 5.1142316 -5.1838946 0.52894676 0.055350184 -0.95752287 7.7138553 -3.854269 0.6135338 -0.029908769 4.336585 3.0554037 2.3111486 1.9143133 -2.817711 -0.65594196 6.9096627 -10.767546 8.803895 1.6812705 -3.7708182 7.167712 1.9483105 2.627575 -7.695516 5.3082223 9.357619 3.0637813 2.5750086 2.181185 5.4772367 7.56634 -2.3673072 -0.896557 -1.4347125 2.2447755 2.43313 -4.098456 -3.9451141 4.381729 -4.9171653 -0.52508396 -1.144931 -0.61152995 -5.8618574 2.5891187 0.49925524 -0.7573497 4.764843 3.1411817 5.804358 -4.531518 -4.628966 1.4093994 -3.472213 -2.3970242 -2.0357578 -0.7407241 8.076376 3.636715 -7.507252 -1.7725095 2.7397864 5.8261423 1.0028924 1.4669803 -2.412529 -2.6790538 0.13400194 4.79594 -0.9096667 0.9557524 -3.0073454 2.4413784 -5.8522644 -1.1635057 3.763005 -2.2414627 -5.1454706 2.992557 1.1526989 0.89503366 4.626043 2.2161896 2.6236122 -1.0614316 3.1584427 -0.70090955 5.680612 -1.1011379 0.9686647 2.6170034 2.0016055 -0.7690471 3.261917 7.551641 2.483603 3.0681596 2.3463268 -0.06082338 1.6405802 3.9262447 0.44731647 -0.94750166 -2.2334816 -5.0177636 0.36592457 1.3506211 0.13179862 -0.123055845 -1.3633487 -0.9904049 2.9189148 -4.9815216 -1.0140574 0.46777314 -1.2152714 -5.14091 -2.100792 1.1785109 1.49995 1.6185027 0.6049155 1.4671052 3.7572398 -2.971565 0.4774218 1.5448599 2.283782 -0.20957717 -4.010625 -6.6953187 -2.741578 -0.39418048 -4.3721504 1.0262184 -2.3035002 -1.9419755 0.68068767 1.5608348 -2.3949661 -6.2586765 1.9969598 1.0545312 -1.5470278 2.2270997 1.1864245 4.989716 3.394128 -3.4779704 0.72089845 1.0818405 -6.744279 1.1322391 -4.6188173 -0.24809891 -3.4761195 -3.6181045 0.4815998 -1.4733695 2.4912336 -0.30865538 1.4530025 -2.5588892 -2.3160992 3.954202 5.380355 -1.5357668 -0.37821317 0.48653236 -1.5648384 -0.94159865 -7.3917427 -1.978237 -1.7292125 4.7146916 1.6134455 -4.8374834 -6.118602 -0.13827899 5.427958 2.471414 0.95509124 -2.428729 10.148035 0.28475404 -2.580957 -8.78047 1.2164607 -3.2272553 -0.8197378 5.2257357	Flavalin D is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava. It has a role as a coral metabolite. It is a cyclic ether, a cyclic ketone, an organic heterotricyclic compound and a sesquiterpenoid.
443627	-0.20009145 4.6585245 -3.6866364 0.48961166 -1.4207755 -4.776655 -3.1723204 1.0405487 1.3601904 2.8310905 -0.16196075 -2.8169587 -1.6056112 3.901091 1.1793935 0.39851755 3.0585148 -0.5045186 -6.7265162 4.0026026 -2.2090316 -6.0182996 -3.1021557 -2.0026884 -1.875783 1.0554959 -0.3656614 3.6439807 -0.8777182 -2.6425753 0.07413103 -1.2059096 2.1357977 4.509178 3.8127537 1.830307 -1.3869879 1.7786701 -1.0954356 1.081575 -2.7097986 2.6225939 2.8745508 -0.2738102 -1.483478 -1.0114222 0.6734265 -0.1896939 -1.937829 3.7196803 3.016988 -1.7282734 2.139356 1.1952456 1.9780936 0.7772885 -1.4567597 -0.02508749 -0.7485967 -1.2733624 0.9919547 -2.1052184 -1.0213227 2.2248495 -2.3126545 0.49088675 1.4114596 3.9140043 -1.0548828 -0.33795506 1.7893362 2.7451873 -3.5436585 -0.8259964 0.42246625 -2.4280436 -3.4473834 3.8569465 2.6140583 2.8659647 -2.0184314 -2.9260707 0.2831856 2.0981107 1.010816 -2.0737662 0.62749034 -0.42005274 4.594312 -2.6396768 -0.3813757 -0.22078432 -0.16813815 1.5611864 -2.1219077 0.42233136 1.1666783 -0.8512204 -2.41214 -1.5990057 1.3863264 -2.447123 -5.1130667 -0.95356226 4.211246 -0.55455524 -0.4558379 -1.0678934 -1.0403559 1.4560356 -2.4573944 -0.39731994 -0.5143477 -0.5152549 4.4537287 -2.5045712 0.9056482 0.6624784 2.5446734 3.0886164 1.6851223 -0.8874893 -4.155962 -1.6902623 2.3434186 -3.1420574 5.881396 2.7984095 -3.1522377 1.8781903 3.2228005 2.3596625 -3.8761013 2.2055013 6.778621 1.8213316 2.1293852 0.5056932 3.9748218 4.6682715 -0.19512005 -0.7117272 -1.17023 1.6786317 4.0136013 -2.0157518 -2.8619654 3.6329055 -3.084791 0.9350763 2.6856284 -0.9894701 -4.0929813 0.41500455 -0.18213147 0.7024641 6.3461437 1.1969211 2.0390217 -2.187909 -3.5159252 0.6942554 -2.4981458 -0.5569504 0.24027687 -3.07948 6.4258227 1.2496452 -3.7886214 -1.9749925 0.5953305 1.2801688 3.2023866 -0.85142106 0.58310103 -0.5646285 2.1888204 3.2280412 0.04566616 1.288429 -0.42404935 -0.4893482 -4.6405754 -1.655067 1.3649575 -1.1583389 -1.5011487 -0.7973222 1.5751973 0.36287943 2.5249171 1.42147 2.0069027 0.6963057 -2.1045809 1.6573511 2.463079 -0.38798088 0.30120298 -0.10436436 -1.9850368 -3.9230373 1.1215776 3.231055 0.74208754 1.4429973 1.6383314 -1.5161233 2.1174264 2.460672 0.9008542 2.2847188 0.23202233 -1.25397 1.4810607 1.1143739 -1.652259 -0.8286902 1.0234569 -1.6856878 0.3431899 -1.467214 -1.9565996 2.7697783 -2.5357027 -3.0220168 -1.6494117 -0.3459485 -0.530121 -0.9757163 0.74895567 2.2704809 1.5252262 -0.70441604 -0.56208396 1.3689191 2.259162 -0.39414114 -0.84648734 -2.1787863 -1.8702579 -1.8046911 -2.5396101 1.1839747 -0.30172026 -2.5524902 0.98435444 0.34905544 -0.5132793 -1.8808502 2.9758697 1.250525 -1.918871 2.3519156 0.3953253 1.4957309 2.908181 -3.585093 0.9748876 -0.14103302 -2.0174537 -1.5460202 -2.3239105 -0.30933717 -1.9544644 -1.648013 2.9713929 0.74535936 0.62725174 0.18029389 0.25115982 1.1746724 0.025039673 2.8849187 2.7124107 0.12423891 0.2289664 -0.4151618 0.55584216 -0.11887756 -2.5122356 -1.892192 1.6033188 1.3613021 1.9371965 -4.0914283 -1.6102186 0.42477238 1.9131922 0.9910348 0.3810169 -2.7728322 4.6027055 -0.081303164 -0.34751466 -4.611517 3.136208 -1.8878889 0.6029804 2.5913136	5-amino-5-deoxy-3-dehydroshikimic acid is a gamma-amino acid that is shikimic acid in which the 3- and 5-hydroxy groups are replaced by oxo and amino groups respectively. It is a gamma-amino acid, a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid, an enone and a secondary alpha-hydroxy ketone. It derives from a shikimic acid. It is a tautomer of a 5-amino-5-deoxy-3-dehydroshikimic acid zwitterion.
24798709	6.6107793 22.270363 2.5335438 -4.8483396 6.2924457 -26.570396 -5.821165 14.535854 7.1077776 16.052374 13.402929 -13.016578 -1.1146823 12.8061285 8.858047 -6.9584546 9.602709 -2.0847871 -33.91453 17.5912 -20.665777 -20.460829 -21.539495 -14.982548 -16.301853 6.5617614 4.32847 17.888096 -5.964487 -15.191757 -0.4729633 0.6298877 4.345253 16.473116 19.964788 6.807901 5.0496793 17.96683 -0.06740533 2.2708066 -13.673552 4.418604 -0.7757091 -7.3662667 -16.191332 -1.2835746 8.416767 -1.203491 -3.4929273 10.890103 22.090584 -2.9191961 13.657872 9.18536 18.64113 -3.0835626 1.7779723 -0.6047761 -8.727219 -12.315826 6.974005 -11.611651 9.763347 15.74636 -7.1746225 -0.88168275 4.8845363 4.0722213 3.6603856 3.82929 0.41393378 9.947438 -21.576801 7.957978 0.2016689 0.73684114 -18.490616 9.602354 6.2058845 7.6588793 -7.6077166 -10.187147 0.043906473 9.093218 2.56963 -4.7445498 13.109772 4.8599477 16.741482 -10.657022 -4.280263 -2.8743048 6.253803 5.3196764 -6.075729 -0.23401302 13.999571 -2.896222 2.2479968 0.31253982 8.876665 6.2794633 -13.374302 -1.7571388 4.021764 -4.1560993 0.9322277 -2.2150095 5.4776998 20.769867 -18.151104 -5.315871 -10.192782 -1.7694745 15.981868 -4.665819 -1.2971311 1.5041996 13.624386 12.864816 16.458427 -2.6861029 -26.072735 -1.2944418 12.585958 -21.6838 29.984505 14.061102 -5.438407 21.020552 13.070414 4.4690657 -19.594557 19.773682 29.04483 2.5511441 7.6856565 -0.07505279 25.7055 19.074638 -0.79016054 -5.4681606 4.8577647 16.510796 28.263807 -21.364815 -7.0595374 25.001152 -24.323624 5.190249 17.735537 -1.5570217 -24.541471 3.9855528 -7.655734 5.3167396 21.888016 20.089985 22.582438 -13.337569 -13.922891 0.46817455 -23.083746 -8.891578 7.8030906 -12.415134 32.0576 10.644414 -17.790892 -4.571263 6.093089 10.785183 14.535577 -6.2867336 3.1104436 -6.581446 22.048594 9.732106 -0.17083246 -0.35030195 1.9801078 -1.7212653 -7.8554764 -3.3394668 15.770968 -0.7064154 -3.9532425 -4.2316413 1.3326352 -2.785499 17.39456 9.492896 4.169713 -4.430109 -5.855072 7.7583585 4.3079023 -4.5140576 -3.2314415 -1.5296512 -6.450709 -13.497386 12.586593 17.24712 2.2659748 5.3012805 3.4746416 -4.5720453 13.044254 15.326795 5.400861 6.7674003 -0.7697929 4.643036 1.4600859 13.103728 -6.7481976 9.0616255 11.347307 -4.0214367 -1.9163804 -11.888967 -7.9419723 7.8769197 -14.540567 -12.821775 -5.7268677 2.2297661 3.229465 -3.4627907 0.21719587 14.285816 -4.521448 -5.907846 -1.2550374 2.7745147 16.859781 -3.8832653 -3.1649487 -7.698675 4.8449707 -0.7196959 -3.5145216 -4.2888913 10.120354 -3.7768533 1.2115233 -8.483944 -4.628008 -4.307675 14.132279 10.061096 5.05732 1.4930217 -1.7143127 10.087121 5.439442 -22.146719 -3.6774411 -1.8707546 -6.6911073 -8.234628 -7.06916 -2.2852654 2.371213 -6.028277 9.566519 2.8088071 7.780653 -4.9934855 1.1760098 7.3578205 11.09137 -1.4369993 23.658998 2.6493206 -1.7687838 -12.096127 -0.66995174 2.6691868 1.4559054 -7.704408 -7.138428 2.402296 12.518947 -13.41072 -1.6772991 -5.4944997 8.628004 -4.9376993 12.167833 -5.5324116 17.615791 -5.2795143 1.1161675 -18.96369 -0.8882931 6.6721907 6.016593 8.32833	3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxycyclohexa-1,5-diene-1-carboxylic acid. It derives from a cyclohexa-1,5-diene-1-carbonyl-CoA. It is a conjugate acid of a 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4-).
10475805	4.21591 10.290055 0.33428144 -5.759772 0.7727224 -7.7163267 -6.8393636 4.1636453 -5.490676 7.9320493 6.963543 -5.3994884 -0.13615665 3.1442206 1.5195605 -3.1430159 5.4470615 3.3143337 -13.4558935 4.859732 -5.5968113 -8.294616 -5.2298226 -10.278269 -6.768186 8.674579 4.533393 11.965563 -3.083934 -7.4074802 0.61235905 -6.5667477 -1.8767742 8.432158 14.37719 4.5520287 -1.3029534 11.27245 -3.665636 2.4778028 -1.9305588 -6.032299 2.6898444 0.4184096 -10.3736 -1.2031597 -0.87044466 3.0591102 -1.1493715 7.2201343 6.5095134 1.3039063 9.029914 3.6523771 4.429523 -4.705446 0.79737884 1.7180836 0.06335347 -5.1827393 2.5332222 -8.810172 1.4949695 12.504365 1.8561465 -3.2561939 3.1330495 0.509676 3.4067595 -8.071825 1.0933263 1.7536895 -5.347683 3.4035873 0.7202487 1.7438513 -5.2223854 8.3629265 2.2103472 1.2381538 -7.6105876 -2.3310244 2.9081204 8.520556 2.3551755 -3.154318 1.6072961 -0.82009226 11.40897 -7.2315364 2.4223008 3.968969 6.30059 -1.3808043 -2.6889977 0.5834651 -1.1841048 -0.9798398 1.1346698 0.6363642 4.499126 1.4761257 -6.9555025 -2.7744725 -0.26939183 6.5051723 -2.1019635 1.0408719 1.9163613 8.791938 -7.5864058 -0.10628502 -7.3607426 -2.9185133 3.8762035 -2.4659297 -6.354433 5.9871726 6.656123 9.379486 10.773236 2.7222807 -3.0788004 1.0661802 7.819975 -17.561916 11.007328 10.590616 -6.9670854 9.175169 9.228611 -3.6041806 -6.0601845 5.0960965 10.6438875 -3.4785395 3.4973326 2.6905267 12.630757 4.3882294 -0.8831139 -0.40311468 3.6184933 8.218083 8.872299 -10.80631 -3.9311156 11.012495 -10.260774 0.99083376 2.2096758 -1.4398642 -8.92184 3.2392454 -2.8410776 0.69738734 5.780013 10.199881 14.275131 -4.882152 -14.599649 2.6466546 -3.6211405 -6.931966 5.4564595 -0.722986 8.50479 9.422956 -7.538799 4.651927 -0.48957032 8.405051 -0.5026017 1.1766068 -1.8498319 0.03782193 11.197619 7.2685127 -7.404394 -5.72998 0.6141854 1.9134234 -8.6741295 1.4535599 7.458666 3.5384574 -2.086398 -3.7335932 5.3932858 6.8800745 5.1492243 10.15273 -1.6590234 -0.9544171 1.2332226 6.4522977 5.6584516 4.81693 5.8750644 2.8373418 0.091288835 -0.33983696 3.2881117 4.819706 4.3615685 -4.619433 0.6991329 -5.1005535 1.4401422 -0.7417804 0.39615703 0.4318755 3.2842789 -11.158882 1.2868803 0.51698726 -2.0902495 -5.09954 4.211466 -5.3086843 -0.4843112 4.5772433 -3.845536 5.637446 -13.6058035 0.4907555 -9.509719 1.391945 -3.885381 5.4403973 3.2317111 -0.9111805 -0.4386438 -2.8481815 2.564412 -0.33904025 10.64919 -0.2846473 -7.220142 -5.68088 -1.0157504 -3.35668 -0.3494 -3.3903959 4.3767037 2.7463558 -0.55468076 -2.9227867 -5.4304667 4.311515 11.471756 2.0986989 -0.8465903 3.6328037 4.3263273 -3.1656003 10.766411 -5.7406206 -10.172095 -4.486972 1.637722 -5.5465865 -3.3431542 -3.3984904 2.8128898 0.4677943 6.6492314 -4.0458446 9.702837 -3.1190434 -5.322468 -0.9301767 1.4052808 0.6267393 6.0668917 10.164184 -1.0820016 -2.4299433 3.7400913 -4.3429375 -7.027713 2.6004288 -1.4375257 1.5992798 7.6781087 0.8896236 -5.1374164 -2.8651667 9.207465 4.7647676 5.276885 -0.21049297 10.00131 -1.5250336 2.6552126 -8.699225 4.586089 0.02731809 3.9518936 4.1032224	Prostaglandin H2 1-ethanolamide is an N-acylethanolamine compound formed by a condensation of prostaglandin H2 and ethanolamine. It is a N-acylethanolamine and a prostaglandins H. It derives from a prostaglandin H2.
121596199	0.55664146 4.544794 -3.0121427 -2.74291 -1.4675307 -2.4383311 -5.5998926 2.1757066 -2.967031 0.9693638 4.5918446 -4.7169566 0.30851537 5.6095366 0.56788456 -2.2403839 1.5072917 1.1685743 -6.8454456 3.7054284 -4.8276305 -2.5851808 -2.4903595 -4.2252665 -1.5593096 0.5949831 -0.92458457 4.21683 -1.3107369 -5.1212397 -1.518223 -2.542556 3.0682776 4.5534463 1.6294408 3.7087169 1.45185 1.5415184 -0.95431304 1.5583129 -3.0825365 -1.0359187 2.0981479 -1.6240948 -2.4291875 1.2126695 6.645014 -4.583626 -1.2329345 -0.4881813 5.470855 0.17298499 4.326267 3.2838812 -0.22376186 1.0373082 -0.59061366 -3.8519022 -4.454453 -1.2395786 0.14584875 -0.9031416 0.8040948 3.895507 -2.2549982 2.3278043 0.5397921 1.2282537 -1.4326565 1.370072 1.6902931 2.8366516 -2.6325095 -2.201543 -2.9906027 -2.0563276 -2.2922819 2.83142 5.5938725 5.303805 0.22533625 -4.4118648 0.4609648 1.97265 -1.1269011 -1.3490157 1.0474772 1.7681775 6.122012 -0.90796584 -2.662219 -3.5086312 -0.04730642 1.3067057 -1.5582767 4.6921816 -0.16891015 -0.18114625 -2.9108386 0.98142403 1.8798738 -4.523328 -5.2918744 -2.2469206 0.38620588 -0.020022724 0.2659549 -1.5124757 0.013110355 2.444515 -1.7399327 -3.1886663 -4.5916915 -2.6373444 4.2184258 -1.9200426 2.8139908 0.9073155 0.3389237 3.6073534 3.0531547 -3.5602179 -4.400179 -0.05405979 2.8482413 -4.8345976 5.25489 3.8379352 1.071611 1.8785807 4.212818 -1.3554187 -6.944827 2.7463617 5.8412867 1.4304502 1.3644375 -2.312274 3.6682978 2.348464 -1.3093592 0.4280532 0.6307472 2.7287862 6.752933 -5.28733 -2.0345316 5.0855794 -3.7325253 0.19829372 4.557127 -2.5132225 -7.1424174 0.0016276389 -0.39789733 -1.5183544 4.6225457 0.9485669 -0.34371418 -3.7652123 -1.4798318 0.6860326 -6.260316 -2.7485452 2.3719528 -5.9156237 8.484098 4.3087897 -2.296365 -0.87829083 -0.8293651 0.24984777 5.7890983 -0.583393 2.5677438 -2.6529489 3.7140388 0.8201731 -3.6290853 -1.514231 5.078499 0.04738263 -3.031234 -1.970324 2.6703792 -0.72177076 -4.3609424 4.0772314 -0.4904228 0.20546895 7.9643764 2.1071289 0.026578307 -1.1030849 -3.9357827 -1.430833 0.9372661 -1.3926777 -0.7943846 -1.3437525 1.1293637 -5.8220778 2.456148 2.7221553 -0.16022219 0.740503 0.35550892 -1.2032878 4.499261 1.6853518 -1.1572616 4.3506584 2.949035 2.7238302 4.2738943 0.63487816 -2.5262413 1.313353 -1.926462 -0.4085065 3.597671 -6.7683153 -3.9895813 -2.0695076 -5.6112432 -1.0080432 4.6387625 -4.8548875 -0.6292737 -2.2012138 1.9012002 4.927621 0.88444775 -0.79493874 0.6230241 -0.63635606 -0.75128305 0.65007484 0.91955864 1.9933206 2.0615966 -6.540708 -2.7769573 0.6129603 0.119957924 -1.56409 3.4052925 2.9553041 -4.456897 1.4340143 3.388298 4.3478355 3.9614499 0.28370196 -3.9320982 -1.4536904 3.7775137 -2.5444608 1.1316437 -5.7541714 1.514297 -1.5506262 -3.9121695 1.83014 -3.497809 0.10147464 -1.3395692 0.7352592 2.9190645 3.3807828 1.686548 -1.3671185 2.6316626 6.706553 7.6671424 -4.82569 3.03576 3.4726694 -3.6577826 -1.4446561 -5.517849 -4.425441 -4.66972 3.096752 3.3863673 -0.53374696 2.5601919 0.13646448 1.6024687 -0.6534147 4.87609 1.6409488 4.5513625 -5.1462674 2.0587494 -3.3570294 -0.5738702 3.496367 2.4535534 0.378986	Benazolin-dimethylammonium is an organoammonium salt resulting from the formal reaction of equimolar amounts of benazolin and dimethylamine. It is used as a post-emergence herbicide for the control of annual weeds in crops. It has a role as a herbicide, an agrochemical and a synthetic auxin. It contains a benazolin(1-) and a dimethylaminium.
71581052	1.8233606 5.338509 2.7903287 -6.6233597 0.18643934 -5.7180996 -3.9821858 3.4824395 -5.733722 3.4714904 7.171598 -7.034893 0.37300962 -0.9033091 -0.68838704 -2.2732096 -1.4362419 4.1753864 -9.726119 0.5576036 -5.496029 -3.5680144 -1.0270233 -9.806038 -2.6847205 6.405612 1.4365907 7.105304 -3.9924173 -4.3900824 2.019069 -5.496032 -2.0906017 4.5628085 7.9103246 5.1180725 -3.6206622 9.458658 -2.1444826 4.4748163 -1.5557339 -8.958949 -1.1557424 -1.5145868 -7.191641 1.0771995 -1.5126129 3.3488407 -1.426527 6.50603 6.476406 3.1366422 5.293414 3.6511898 2.9797792 -5.5917215 1.800181 0.4088992 -0.045816436 -3.71153 -1.2845681 -9.000316 1.8067104 10.161775 3.981502 0.30778658 0.6917009 -1.2151287 2.0944355 -3.236574 0.268731 -0.44209293 -3.4333575 3.352915 -2.2593217 1.6120605 -2.0390062 5.477583 1.0450534 2.0941381 -5.675862 -0.7040381 1.5327463 6.6644125 1.8547499 -1.5548191 3.487647 2.087698 9.968478 -3.6681938 2.5708008 3.2429307 3.9750147 -2.1507576 0.068086155 0.9274554 -0.2493811 1.3462627 2.45596 4.8408046 5.023605 3.4292412 -4.4732423 -1.6238776 -5.042112 3.3567905 0.17897701 3.5020754 2.815797 5.7201686 -4.423133 1.9043297 -6.8170886 -2.1898685 2.364802 -1.1834419 -3.9993205 4.1091185 6.0163946 7.7157254 10.041654 3.5705347 -5.2006598 0.50680137 3.8173811 -12.143085 6.2888517 9.920635 -0.98444986 4.1803946 8.668714 -4.279832 -3.4994597 2.677059 6.0937533 -2.9221852 3.2248006 1.1545465 11.3344965 -0.37689364 -5.2387967 1.0177513 2.4869316 5.231 9.274597 -12.171961 -3.3522062 8.706838 -6.5316954 0.9503871 1.7864258 0.11451848 -7.5117908 2.6288428 -2.8767326 2.4645257 3.9984107 8.714472 11.294557 -0.8003067 -7.2616353 2.974902 -3.278077 -6.2751174 6.468743 1.057134 5.195489 5.998818 -3.3845773 6.5737944 2.0531719 8.862288 -1.1677785 -0.78796935 -2.7620249 0.25435755 11.908045 4.7359877 -8.906918 -10.89938 -0.018543586 1.6975796 -5.2014318 1.1079141 5.904568 3.0066493 -1.3975368 -0.48511434 5.306011 7.234785 2.4379253 11.186804 -2.454518 -1.3147383 -0.07837847 2.8365211 1.3546714 4.569621 4.846144 1.5556507 -2.680502 0.521383 2.8325562 1.9705712 3.1703053 -5.1956635 -0.27716386 -1.5524364 1.1461715 -0.04692316 -2.1263025 -0.43027034 3.7427561 -6.7177 -0.665609 -0.29194397 -3.986168 -1.5009508 6.8316665 -3.9499552 -2.5399518 5.1283655 -2.3346515 4.1647706 -13.829672 1.7109454 -5.723645 -0.026785709 -5.2673283 7.4136696 0.26109707 2.0300906 -2.9310381 -2.9456213 2.6386995 -2.1742733 7.874937 0.0004476793 -5.059884 -0.81547374 -1.2709969 -2.902295 3.0379674 -3.1184382 4.1993613 3.8328698 -1.2375517 -1.9395733 -4.5510073 7.496315 5.332186 0.32722193 -0.2602589 3.373721 2.7079067 -4.0753937 5.254327 -5.960278 -5.2680054 -2.0786855 1.9286764 -4.033129 -0.5736562 -3.6677103 4.70413 1.0260189 3.7094865 -4.2328725 7.6429973 -2.6038787 -3.3935714 -3.1278079 -1.5196817 0.89809024 2.5266566 10.002384 -1.9722706 -2.1543798 5.637014 -3.4173634 -3.9007838 0.8838671 -2.856625 -0.106892616 8.802357 3.4297383 -0.7967953 -0.2839825 6.5023427 5.602414 6.057198 2.1749568 5.530689 -2.8053029 2.1772976 -6.115061 2.253006 -0.029090047 3.3873007 3.0660384	C17 sphingosine(1+) is a cationic sphingoid that is the conjugate acid of C17 sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C17 sphingosine.
6398625	-0.28486902 0.8794863 -1.3226346 0.75997704 -2.112621 -0.27691954 -0.15605637 0.51392055 -0.37410793 1.9550457 0.572959 -0.11555787 1.3092947 0.75818014 2.2485135 -0.80172426 0.013247564 -0.8160305 -1.6648107 2.1760893 -2.394704 -1.1607811 -1.1195662 -0.6900677 -0.9967549 0.8880327 -1.5257056 0.93746907 0.2322399 -2.6176484 -1.4649005 -0.59977996 0.9972917 0.834319 0.74672204 -0.10924074 0.8935158 0.71683997 1.3106234 0.15279943 -0.70422715 0.365777 2.0912073 -0.74182755 -0.026255488 -0.9866437 1.8450223 -2.000101 -1.6267292 0.28030777 2.442346 -1.1578897 1.4317768 -0.11001553 1.2530137 1.1132447 -1.1455758 -1.5094771 -0.82957643 0.6344051 0.806749 -0.58233345 -0.6448964 1.3884115 -1.1527418 1.0832793 -0.5433467 1.1301682 -0.3912853 -0.39755896 -0.53038335 1.7973907 -1.292167 -0.10169405 -0.67036986 0.16592088 -0.7818146 1.0914325 -0.19980687 1.8795669 -0.4409554 0.017080989 1.7621428 1.0650959 0.044849418 -1.1218718 0.59181815 -1.5836998 1.6676031 -0.9729955 -0.21265373 -1.413299 0.7253082 0.021689512 -0.16045912 -0.016800694 -0.02073504 -0.9726787 -1.9993654 -0.37718764 -0.58932257 -0.7942416 -0.4825794 -0.18269926 1.9760616 -0.9219036 1.4284469 -1.4051421 -0.85215604 0.59698856 0.14642935 0.10134849 -1.1220164 0.30075762 0.60437465 0.9469588 1.1753923 -0.49682444 1.2302928 0.3580186 -0.6126143 -0.6210418 -1.3064382 0.10119325 0.3131712 -1.533422 0.46713173 0.8733499 -0.029337458 0.108081095 2.2510605 -0.30774128 -1.6320338 0.08824989 1.3573005 0.8689453 0.34323788 -0.8663752 0.017299913 0.67663455 0.81042933 1.5812309 0.1825385 0.99348336 2.3431141 -0.88862777 -0.9380257 0.6421034 -0.1543391 0.31027508 2.1282465 -1.9892788 -2.0311644 0.9161087 -1.6026223 1.243435 0.5714421 0.69288945 -0.7708545 -1.460417 0.38217556 -0.3212483 -0.7352142 1.1855003 1.2613957 -1.7831566 2.2051902 1.2817769 -1.6703703 0.24594387 -0.4891988 -0.98213375 0.6122449 0.7495005 1.9649348 -0.8614093 0.14834717 -0.81943816 0.0014875233 0.46930242 1.2073258 0.34074947 -0.66635 -1.1655414 0.21840407 -0.20500056 -3.7644734 1.4450231 -0.77500165 0.18380801 1.9073958 0.01412347 -0.48077643 -0.13672082 0.44288075 0.109713756 1.5528911 -0.055635795 0.8967861 0.23522377 0.18019485 -2.5766013 1.1438915 1.1057336 0.19812202 -0.35337287 0.2790792 -1.7890108 0.40554535 0.9458492 0.23173106 1.9598911 1.2039505 -0.067379616 1.5814677 0.5547742 -1.5845081 2.0422378 0.5302776 -0.34045133 1.8201667 -2.5483708 0.18540606 -0.86035824 -2.1859822 -0.14824495 -0.4318844 -0.4305936 0.67933893 -0.19172375 1.6961201 3.0739546 1.4853394 -0.94506437 -0.1378825 -0.2374084 -0.50718856 0.84811527 0.19591528 -0.5341658 -0.11755613 -2.3691149 -1.4252627 0.65937185 -1.8127439 -1.3790009 0.5307826 -1.345638 -2.8792098 -2.0977829 0.4000324 0.790745 2.6310527 1.0200568 0.72126496 1.0227692 0.6279284 -0.8587741 -0.14507233 -1.0383402 -1.6909205 0.925552 -2.8711402 0.15475142 -1.2006215 -1.5795687 0.11710398 -1.4153508 0.3541943 0.7084272 -0.86940503 0.62142676 -0.12285824 0.58720124 1.0736579 -2.391741 1.334661 2.0593612 0.4012808 -1.0994899 -0.035482123 -1.3415984 -0.7820689 1.9754736 1.5527308 -1.6090958 -0.8745632 0.99254 -0.45857728 0.7316593 -0.65133226 -0.25220197 0.89803183 -0.5985095 0.9412236 -0.07612628 1.2147048 -0.09513734 -0.8488049 0.42191195	1H-arsole is that one of the three tautomers of arsole that has the double bonds at positions 2 and 4. It is a tautomer of a 3H-arsole and a 2H-arsole.
91825665	11.565567 23.4708 7.8334174 -11.659205 6.012438 -25.655989 -8.142057 17.715443 -0.86472553 17.768398 24.001984 -16.670544 1.8557878 7.926813 6.4900665 -14.110664 8.128123 3.8432643 -37.242645 12.0955 -21.557962 -19.139544 -17.861317 -21.99209 -19.597086 10.844773 6.1805487 23.658072 -11.580115 -18.859314 -1.2890224 -5.3692913 -0.02473998 17.81586 26.79573 12.444882 3.3032756 24.054426 -0.08295475 8.349699 -12.085133 -6.7561436 -4.296518 -8.792313 -21.684057 4.130613 7.5292335 0.67037684 -5.61135 8.301204 26.798399 2.610389 17.531067 13.838145 18.809723 -9.882789 1.6594537 -2.21661 -7.899746 -14.528888 6.1054873 -16.997639 7.4119577 19.989872 0.58341056 0.066460274 8.433091 0.55253994 8.742713 -4.306355 3.5388217 5.0657845 -22.124315 8.370601 -3.0638537 4.0608497 -19.950075 12.180919 8.435736 7.4447594 -11.063376 -9.841836 -0.16889124 14.242492 3.2996523 -2.4715571 11.2929735 8.069617 22.345936 -13.030812 -1.7319479 2.6440504 11.798177 0.93506205 -9.048768 -0.018991113 14.498628 -1.2489623 7.3803644 6.9212937 12.268896 9.918847 -13.703828 -1.7011777 -8.209197 1.5798607 1.0657904 -1.6324793 11.399922 25.438162 -20.96774 -2.8688235 -18.60905 -5.523645 14.2191515 1.266608 -7.3358955 4.4136405 18.09251 18.930672 28.32968 -2.93176 -21.756536 0.30563977 16.772575 -35.050865 32.84187 23.125269 -3.6101217 26.463106 19.321142 -5.407217 -19.291443 19.810972 28.709166 -1.5619566 10.404709 -0.0073833056 33.10717 17.289549 -2.958399 -5.544489 6.043194 18.831333 31.696434 -31.80084 -7.2701273 31.975948 -26.93269 1.4257548 13.572688 0.46954873 -27.660713 3.3202212 -6.3607965 4.8729887 17.0489 25.61198 31.27592 -11.4741535 -20.285524 7.076958 -20.877901 -14.238414 15.879012 -10.922064 26.969316 19.127222 -20.309368 3.1598282 7.7161465 17.689388 9.493172 -4.652709 0.20958482 -5.0555043 30.77012 11.135802 -4.262525 -10.112616 2.8460183 1.3766308 -10.072585 -3.6931925 15.671602 2.7802896 -5.643129 -3.7872987 5.7085247 4.292306 14.875995 20.750504 2.1005476 -4.442431 -5.372567 7.7859097 6.209717 -0.54059136 1.4664835 0.5013012 -9.35009 -9.527614 12.159469 16.779476 4.2226324 -0.19341247 3.4622953 -5.788768 14.917094 11.283068 -0.785912 4.661869 5.114272 -2.960875 1.7657125 7.2359505 -4.144498 2.9794903 17.504852 -2.9212074 -4.8108187 -1.3921471 -12.891951 9.212518 -26.854967 -7.1863613 -8.581046 -1.8162178 -1.8806753 1.8554757 0.82453907 14.172303 -5.992376 -9.681668 3.250423 1.326765 23.820803 -7.231154 -5.637989 -8.545837 5.110317 -1.6402754 0.14499603 -9.286172 12.2765465 3.4215553 2.5469651 -5.847846 -5.9495244 7.1088886 18.529995 7.788139 5.862039 0.86491334 -0.14296 4.36789 10.952907 -21.0167 -10.920639 -8.616525 2.0737464 -11.741552 -5.0610995 -6.2378917 9.048315 -2.3524282 9.6573105 0.6363833 15.555491 -7.4709396 -3.8978388 3.986448 14.529152 0.9745908 20.036688 13.349832 -1.3956186 -11.83241 6.0697174 -0.056902185 -2.5787113 -3.3547149 -12.482301 0.95678127 18.553648 -3.1916223 0.8732885 -10.099878 12.426221 1.1282077 20.524992 2.819175 16.867302 -6.0276966 6.9329066 -17.140673 -1.0379534 10.567505 7.2427173 9.417054	(6Z,9Z,11E)-octadecatrienoyl-CoA(4-) is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,11E)-octadecatrienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,11E)-octadecatrienoyl-CoA.
44559037	-0.3301143 4.2700267 -5.101352 -2.2257426 -3.6251068 -8.814199 -6.704551 0.95186365 0.10250218 5.2660403 10.3046255 -9.4905205 1.2463586 16.35244 9.064848 -2.4985816 10.669659 -0.041981418 -16.325634 2.5658205 -2.2797384 -10.841418 -2.0081184 -4.859104 -1.1897367 -0.8255344 0.60706306 16.505432 -1.7256175 -3.9798334 1.2156473 -2.6817403 5.330225 5.605055 5.086168 3.937859 1.6544036 3.1434355 0.46064016 -6.1661873 1.4808927 3.2227833 2.331111 -13.193137 1.7545842 -6.2816916 7.840734 -6.6618705 3.2090619 7.365233 8.163225 -3.5361352 8.646111 7.5937552 0.08900183 6.1281137 -8.341424 -4.434483 -4.731461 -4.150333 3.2228045 -4.3525615 -5.108248 6.9357023 -2.0771484 -3.9017677 5.216679 4.9466043 0.755346 4.37316 1.967554 -1.5579058 -5.2234917 0.44333833 1.0299928 -5.086481 -7.8082952 12.291485 10.45056 6.6362696 0.04772331 -4.8106947 -2.0116682 2.0595496 2.6109807 -4.038967 -1.8738253 -8.161449 11.29085 -3.6427002 -0.55736166 -5.351959 2.0669668 -1.7029766 2.1364272 5.3579035 2.949178 3.0014179 -4.166708 -3.5094464 0.60287374 -13.449797 -10.742769 -3.1896274 6.2533665 5.7555294 -0.6202101 -6.7623177 3.0986998 0.06512969 -5.9081755 -1.1877736 -5.948347 -2.7754185 8.369878 -5.5216327 1.003668 -2.8562381 5.020948 10.620091 6.699925 0.849117 -1.2224514 -0.73618186 11.080416 -13.418812 10.007824 4.9934154 -6.708475 8.256257 4.02964 1.6304489 -12.572609 2.9403546 15.312147 6.612271 -1.2908406 0.69806504 7.375554 13.324979 -6.5776496 -3.213463 -3.0882928 7.7150884 9.334295 -11.897365 -3.98544 -0.25223014 -10.533788 0.79328024 4.549608 -4.8381243 -20.631178 5.622075 -1.6352581 0.0020610392 7.6882553 3.6157885 3.1289573 -10.151216 -6.996576 3.2950356 -0.92838204 -7.237581 6.8041024 -2.2363381 11.67065 9.683705 -7.9347353 -7.149929 0.18607341 7.9821906 5.8766475 -0.87405723 -0.98720694 -3.3724692 4.2209845 4.8066363 -4.7088885 3.8218105 4.1048603 -0.5681287 -12.34508 -6.724769 6.0265656 -2.8292394 -10.88249 4.820376 1.7192855 2.6047962 3.177288 1.6232369 2.4099338 -0.54446363 -3.5426462 -0.8857015 8.940959 -3.9351816 0.29937458 1.5415934 3.49814 -8.824285 3.936738 6.859874 -0.3947098 0.9357041 0.74286014 -5.035911 6.039136 1.5638694 -4.9278426 8.319819 -0.06452012 -7.2804728 5.3720117 0.7655914 1.4569832 3.595513 0.4628041 -2.6177573 5.714654 -9.226467 -6.7995787 0.65155935 -7.060536 -2.5610614 6.1955876 -2.5172625 4.008096 -2.4899583 7.156816 9.976454 3.8121712 -4.7868395 -1.6540357 0.25798026 -2.413334 -1.9150461 -2.1500485 -9.731858 -0.85747623 -5.1324034 -7.668217 -0.66647995 -1.2214389 -1.2530606 3.1740313 1.0595638 -4.041657 -0.34753603 1.4107524 8.289114 3.629069 1.3304318 -2.8169014 -0.6825044 5.374085 -7.5515933 0.8398056 -5.7939134 -3.6147046 -7.989405 -7.200837 4.3199024 -9.622129 1.9685408 0.8001289 2.0547826 2.6278894 4.243327 4.835312 -5.3182287 0.91852087 13.272189 9.470859 -2.560606 5.511259 9.470328 2.7855198 -1.9117306 -17.839228 -3.7675653 -9.529246 8.809663 8.0840225 -7.2661796 -0.44069636 1.016524 12.784755 3.4116712 3.1145093 1.9394491 12.515567 -0.7958057 -0.21064386 -8.690042 4.5068183 -2.53639 2.785602 7.2796645	(2S)-6-(gamma,gamma-dimethylallyl)-5,3'-dihydroxy-4'-methoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5 and 3', a methoxy group at position 4' , a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as a metabolite and an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It is an extended flavonoid, a monomethoxyflavanone, a dihydroxyflavanone, a pyranochromane and a member of 4'-methoxyflavanones.
7057928	-1.1989324 2.5961175 2.2646608 0.08733691 0.42151067 -8.91097 0.3251973 -0.50687253 4.4929366 2.4258018 0.249409 -3.1208315 -4.4135833 2.8550372 2.0360856 -0.73900044 1.5540314 -3.148506 -9.601767 4.4203367 -3.1215858 -6.0865827 -4.995736 -2.2238545 -3.0697718 1.8815857 0.6345848 1.8460768 0.7555925 -2.1300592 1.1253262 -0.93900865 1.3469731 3.9577568 7.634622 -0.23979975 -2.7463725 3.7262301 1.0573564 -0.3165413 -5.1544247 0.059048433 -0.8797344 1.0701991 -1.1524965 0.7288895 0.22931594 2.9335983 -0.60511243 8.967723 3.2732644 -1.6397053 4.6686187 0.11996729 5.659709 -0.08446951 -2.2389822 3.4876192 -1.9011354 -0.79245657 1.8774772 -3.1464458 0.25330216 2.0955386 -2.484219 -0.67763805 1.2422863 2.3219595 -1.1386228 -3.540522 0.6443732 2.2036445 -3.4590697 1.1574138 0.3071667 -2.8524933 -6.6416016 4.3907247 -0.6412664 0.7771925 -3.0604124 -3.4209576 -2.0494626 1.27018 1.6206447 -0.97186077 4.9217114 0.9738337 2.725922 -0.66548324 0.3531715 -0.05599305 -0.32499552 0.73197114 -1.1695917 -1.8854754 3.1248002 1.7804654 -0.24948734 -2.175375 3.7774775 -0.07998226 -5.951032 -0.11112951 5.283588 1.2896843 0.21415372 1.669589 1.1062038 0.9023761 -3.2588477 2.1794465 2.3626885 -0.80412006 7.156362 -4.698163 -1.4399776 1.350804 4.9160137 3.2886152 4.625631 1.0921845 -5.8276334 -1.5503345 2.2821178 -7.471788 6.3925586 3.2304907 -5.3523655 2.7323806 0.16692597 2.5792882 -4.4405103 5.934868 8.865115 1.7237393 3.4200926 -1.4441674 6.471714 5.335502 -3.222359 0.051048566 2.6964715 2.279939 9.000262 -1.5453645 -2.9418821 6.4896617 -5.4648356 0.9741116 4.324909 2.0577066 -4.695892 0.7442998 0.020306326 2.5870943 8.043873 3.5803447 7.5197587 -1.8247195 -6.856821 0.81269854 -3.0658674 -0.35360166 2.6647623 -1.5578802 11.291428 2.654984 -4.4439116 0.44301307 3.0093443 4.8685155 3.307438 -1.5824217 -1.1972985 0.53545165 5.0278497 4.8312464 -0.16020373 -0.6056238 -4.5713634 1.2178385 -4.0783844 -0.5938543 0.24822877 -2.52108 1.7967877 -4.0972533 2.215594 -0.1259498 2.8543534 2.7865987 0.34928393 3.2449813 -0.9516739 3.910278 0.48383075 0.4172393 1.3370558 1.283129 0.24311675 -0.36723238 2.3010342 4.887281 2.369126 -0.4464983 -0.81151974 0.21218686 0.15817189 3.4567356 1.1058491 -0.46123248 -3.1463299 -1.4726439 -2.7077048 3.1419594 -0.6170665 0.83235633 2.213873 -3.7076468 -1.1375786 -1.0891694 0.3880179 4.538017 -1.4385504 -4.713175 -4.592578 0.17964685 1.105301 1.8802257 -0.0877147 0.879297 1.2017075 2.351351 -1.0334741 -0.47906846 4.4489055 -0.18388502 -4.86704 -1.7413853 -1.7112494 -1.4278011 -1.391318 -0.5313488 3.4440458 0.8738632 -0.30821544 -2.3158016 -1.6646513 -0.67956525 1.7910283 1.1978745 -2.9945705 3.459599 4.035192 3.7598822 -0.13922745 -7.395078 -2.4524093 2.1747568 -3.1588352 -2.1582808 1.1562128 -0.44763225 0.75384337 -1.6234766 3.5211005 2.0104437 4.173007 0.41603592 0.12502621 0.5372032 -0.16431671 -0.3346901 6.3734045 5.9427013 0.5173532 -2.9842632 2.4083486 2.6646748 0.90278697 -1.4244097 0.4515361 -0.12276652 4.421551 -4.487346 -3.105987 -1.6236134 5.455103 2.4531386 1.4059074 -2.9369628 7.1546493 -0.9081965 1.1411333 -6.593126 -0.59036845 -1.7826807 3.4630249 1.6220434	Cationic chitosan is polycationic form of chitosan arising from global protonation of the 2-amino groups; major species at pH 7.3. It is a conjugate acid of a chitosan.
5280592	2.4433436 7.4326634 -2.2261064 -8.345767 -5.223029 -8.109758 -0.5866022 8.158799 0.6035615 11.494406 10.488271 -7.159239 5.2978487 6.491306 5.5094094 -8.024539 8.779778 -0.054600015 -19.518377 -3.3395467 -1.1814115 -11.130222 -9.572538 -10.455004 -9.564548 -0.92901313 2.947102 22.31456 -5.6632123 -8.630361 -2.3835826 1.4728328 3.3034658 4.640182 16.002832 5.633159 0.8856996 8.857107 -0.1614816 -3.2305207 3.5429096 0.09128007 -0.7089768 -12.979532 -12.697219 3.777898 1.298742 1.3646531 -0.045085154 6.046471 12.488099 -7.118272 11.453124 11.655527 10.836724 -2.6206815 -4.511662 -2.5785136 -5.1384883 -11.126473 8.567235 -8.866179 3.8479676 18.747328 -6.3672547 3.9171119 4.4676795 -3.6111748 11.712592 -0.4456849 4.8084936 7.3975205 -20.325058 5.349971 -1.3612278 1.3986866 -11.412691 6.951228 5.284429 -4.0679555 -7.150926 -1.3009866 -4.382717 5.874599 1.0581021 -1.2140312 6.6722 -2.5901122 11.127286 -4.6104727 -2.5375037 2.4390097 12.652362 0.83652127 -2.962708 0.045538172 12.116703 -1.1271614 6.8292575 -3.3064904 9.67608 -0.83278644 -12.077671 -5.161029 -5.465757 5.3933372 -0.3586234 -3.8167632 7.7065873 11.322055 -7.977099 2.7460694 -12.99151 -3.3330824 1.0605849 -5.8463106 -5.400613 2.9869874 8.504948 15.265497 12.126542 2.901016 3.0787942 5.625303 3.955639 -21.868328 16.072836 12.582588 -3.6504505 15.128464 8.130468 -0.9626096 -15.846922 11.055495 17.431334 -1.7428833 4.08455 6.211819 26.91115 14.554037 -8.3306055 -0.26772052 -3.402654 10.272652 11.627994 -31.24564 -5.1633554 10.680708 -20.094887 3.7070706 -3.8522494 -0.106061414 -23.382109 7.7412214 4.945454 0.75668013 11.170214 19.36808 23.032383 -9.949254 -18.249872 5.301061 -8.521689 -11.329947 1.1691352 -2.4377513 10.261769 12.780987 -13.127713 2.0289133 8.334229 16.982784 1.8612248 3.5439587 -8.722955 -6.7686834 18.000366 12.59121 -3.5149431 -5.211219 -2.6711013 0.9815019 -11.343489 -2.0787604 11.750969 3.8270483 -6.045097 0.05240593 1.2177131 0.46449664 4.6200504 18.098858 7.0812864 -5.758181 3.482956 4.2398376 12.035949 -0.8124531 0.20662645 6.356126 -4.256781 0.037631303 9.209881 10.502252 0.7651515 -1.1319541 3.6943173 -4.4706907 5.4096684 5.1196804 -5.998094 4.5667667 -0.848283 -12.337551 4.7059174 -1.070769 2.649991 0.9313069 13.583878 -0.5002813 -2.0940282 8.108497 -8.94436 7.7882013 -14.021309 3.4214022 -6.455934 4.213937 -0.28484935 3.9213004 1.6692376 5.7235107 -5.311142 -7.871367 2.2076702 0.91816974 7.7892084 -8.689906 -8.947084 -12.270153 -0.7599961 7.452711 -0.07864267 -4.254724 -0.4445386 2.638604 -2.363086 -0.6505905 -3.9012508 6.835929 4.48527 -0.3587062 0.11255695 2.3812506 2.909934 0.15710524 5.132754 -10.287026 -4.08325 -2.0651639 -4.8966103 -12.175267 -6.1503544 -0.6752694 2.2255332 6.0301948 6.326449 3.0879757 5.257242 -6.2808304 -5.417501 -1.5036465 6.503445 1.4523704 4.9339314 10.496722 -3.5201278 -1.8578545 4.0815415 0.5716487 -11.077602 8.734385 -10.220504 -3.2722354 6.4710703 -6.0263343 -2.6249354 -3.000745 13.796886 7.9672995 11.387408 0.44151253 9.449917 1.5853081 -1.2908202 -11.296769 0.49867928 7.3099213 6.313411 5.8786354	Presqualene diphosphate is a triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a diphosphate group. It has a role as a mouse metabolite. It is a triterpenyl phosphate and a triterpenoid. It is a conjugate acid of a presqualene diphosphate(3-).
10062749	-2.4869957 5.0138164 -0.28671205 0.21588768 -1.105576 -13.753125 -0.08716078 -0.19043978 8.424457 3.5136907 -2.0195563 -3.6248698 -6.2780337 7.292294 4.5474935 -0.5701241 4.641673 -5.4998207 -16.295782 8.572456 -4.782348 -12.229577 -6.470175 -3.4890764 -5.6956778 1.8922739 1.3254433 4.234953 1.1727574 -4.6564674 1.7117398 -1.6494957 2.116714 6.263459 11.294213 0.98961437 -2.0391529 6.445669 0.34769824 1.4194573 -7.907912 3.6347923 -0.08008733 -0.3579547 -0.632037 -1.5324237 -0.16304389 2.0469513 -1.3981395 13.56459 6.363863 -1.9260051 7.474769 0.36725122 10.147607 1.5771892 -4.1197553 5.579417 -2.0069933 -0.12957177 3.492804 -6.2874756 -0.8615491 4.8886366 -4.9720435 0.530518 3.1878796 5.603901 -1.2547148 -4.7725744 1.7167493 2.3052115 -7.046326 2.0911934 0.13305137 -5.652722 -11.093645 8.030012 1.9055223 4.056241 -5.7763085 -4.54412 -1.59559 2.4289331 3.8983474 -2.7468467 4.25405 0.710412 5.691165 -2.5592859 -0.8061931 -0.24706282 -0.76337266 2.2840877 -1.1898175 -2.696109 5.034028 1.7471372 -0.92453635 -3.1874802 5.549645 -3.0690646 -9.554009 -0.1282637 8.012213 2.3813002 -0.9931629 0.4924503 -0.38816726 0.778699 -4.5861235 4.2244096 2.1389818 -1.6298854 9.378176 -6.6348805 -1.2085193 3.892568 7.516762 5.649733 6.6395087 1.0991395 -7.1335406 -4.239827 4.2709575 -12.142141 11.328148 5.377792 -9.55152 4.8522396 1.4658813 4.146247 -9.023525 9.902619 15.512726 3.9820206 2.9398844 -2.8321126 10.119658 10.441505 -5.161845 -0.46466076 1.2678503 1.9653031 14.122311 -5.169458 -5.2691936 8.4746685 -8.341881 1.2791917 6.2079735 0.8220755 -7.462501 2.9836621 0.44525522 2.5583162 13.587178 4.6076293 10.908527 -3.818277 -11.721599 1.591291 -4.145057 0.41106725 3.8686285 -2.224142 18.370762 4.9239116 -8.681714 -1.7611656 5.847185 7.5725083 5.8402996 0.057708457 -1.628689 1.1438562 6.9732704 8.360023 -1.4547274 0.23445243 -5.4953036 0.4967344 -8.404467 -0.9698983 0.73405796 -3.623872 -0.34282416 -3.9150052 2.5388582 -0.2269578 4.2313104 3.2768888 2.0763905 5.103532 0.36548036 3.3707654 2.458145 0.2572581 1.7628274 1.3394767 0.047572903 -2.1570168 3.1485822 9.570341 2.4095113 0.029504918 -0.021055639 -0.6227244 1.8147932 5.807742 1.6692725 -0.3397919 -4.5817018 -2.9175076 -2.545589 4.695497 -1.8072665 -0.16477425 3.024391 -6.014376 -1.9935377 -2.16398 -1.8934551 6.991492 -3.4794512 -7.3239164 -6.218374 2.6173563 3.1677623 1.5075645 2.1484053 3.5274115 2.8796432 0.7796718 -1.9840392 -0.13337088 6.542702 -0.39037767 -8.401126 -4.775269 -4.287324 -2.6495552 -3.2139263 0.5587654 5.7271047 0.03245133 1.6775937 -3.5784543 -2.6796722 -4.328082 3.5188165 3.1634135 -5.208744 5.516618 4.0965643 5.243209 1.8633467 -10.104368 -2.5785367 3.9160576 -6.2375054 -2.9890995 0.21053787 -1.1196799 -1.5676281 -2.3164887 4.936295 2.1341963 5.373896 0.13078383 1.4112599 -0.23074035 -0.04171443 2.510634 8.904843 7.1011353 -0.3599488 -2.6244988 3.8404353 3.917261 -2.102053 -1.5596542 2.6576498 1.9023571 6.76935 -6.791768 -4.562942 -2.9679556 7.4977617 3.219032 1.7008303 -5.041708 11.997924 -1.3416051 0.7370144 -10.767826 0.71704316 -4.698762 4.8864474 3.836834	2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose is a glycosylrhamnose that is 4-deoxy-beta-L-threo-hex-4-enopyranuronose joined by a (1->2)-glycosidic link to alpha-L-rhamnopyranose. It is a hexuronic acid and a glycosylrhamnose. It is a conjugate acid of a 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose(1-).
118796863	-6.2219396 10.858078 3.25353 -15.074662 -2.4134476 -31.279667 4.4946165 5.8637924 5.3469396 3.725656 6.929305 -15.475615 -5.914931 -2.6530735 -0.107159145 -8.836578 1.6961662 -10.883433 -31.088818 17.114538 -17.886734 -24.11954 -14.543971 -16.76733 -12.310977 4.1895914 11.578209 11.780179 -5.3297906 -17.370266 3.9372487 -9.176494 3.946542 20.207523 19.437542 10.589289 -6.416968 16.869474 2.8590155 15.492638 -11.57204 4.631179 -5.5712333 -1.9157176 -18.86197 -1.6907424 -0.71473366 11.543104 -5.97482 28.893515 16.872494 1.4678512 9.958201 9.7814045 24.297995 -1.856551 3.3767836 13.346293 -3.0205948 -6.623315 3.328425 -13.805001 14.031311 14.281698 -17.022219 9.888867 14.936892 7.9538326 1.92538 -4.1080594 2.444038 13.672225 -23.959654 3.3366942 -9.443267 -7.007472 -25.270462 7.6470633 1.6370205 13.443797 -24.349361 -13.634379 -10.374233 12.178408 13.800469 -11.525621 5.441918 11.835041 18.487816 -1.0924145 -4.0421734 1.2593676 -1.7065829 15.512894 -4.1249204 0.07711446 10.760025 0.236623 -7.402808 0.552179 13.996972 3.1969252 -19.010464 -7.9584017 4.884638 -3.094077 -10.160149 0.6139431 -1.6993163 15.233825 -16.495827 -3.0694046 -8.667763 2.004474 12.58709 -12.023612 -0.18755864 15.462418 11.953341 17.61477 12.141003 3.1051557 -16.067621 -5.926317 13.211631 -27.377373 33.04062 24.378866 -13.757446 11.072595 16.40787 7.3452578 -24.222424 27.839994 27.754597 -0.14936708 -1.8458632 -4.324012 38.079185 10.595839 -8.963663 -4.617591 5.2990074 14.856548 34.554234 -26.895252 -10.068503 23.320915 -20.052597 0.58285093 9.182378 1.1554384 -17.745407 10.638473 1.5020944 3.2819068 27.681822 15.092521 30.030066 -8.983329 -32.676006 0.6245719 -14.377033 -11.2237835 7.189605 -13.609259 41.213657 15.032531 -20.637434 1.019973 4.175007 19.49377 11.244066 1.6898441 -5.252305 -7.6516514 34.250866 28.996426 -20.660648 -23.334442 1.130906 -2.1623366 -17.42405 8.901544 10.5275545 4.4727926 -3.8432481 -3.9071643 10.426926 9.30538 18.442894 15.608772 7.7117524 -3.566548 -1.9444604 5.7697926 7.845574 6.8641853 5.3790264 -0.5210948 -10.157344 -5.685394 8.17747 21.399992 1.755063 -4.936416 8.991957 5.593868 7.223037 12.828098 4.076475 -4.4116673 -5.9177046 -5.5725684 -0.08218071 13.633478 -14.990775 -1.1004392 13.721214 -2.670069 -2.3583837 8.130925 -11.660267 14.943017 -20.019897 -5.6054573 -14.285515 11.184767 -8.676739 15.584451 0.8131976 7.42702 -13.270287 -5.270198 3.4723969 4.8468294 15.314658 -1.3196325 -16.843365 -3.8870854 2.829501 3.4180598 -0.072112165 -6.2031894 10.904488 -4.62559 -0.59018815 -9.005409 -11.734655 1.4233599 15.928219 8.167681 -6.185332 11.16674 -1.7135718 6.2721906 12.640503 -16.785877 -0.4994864 4.3226748 -2.9467492 -15.729334 -0.6593615 -2.2001276 5.128076 -1.089906 11.961577 11.833576 19.772383 -11.352108 -1.4723761 -1.141171 7.4846563 9.344173 24.698248 10.259438 -4.742975 -5.022774 2.985219 4.4053345 -11.561748 1.1175461 4.0502763 6.611401 20.246666 -8.139182 -4.032753 -0.6320475 16.593803 0.5873389 24.157354 -11.059632 25.08947 -10.458186 -1.0676674 -27.436869 -2.878209 -2.9398327 16.33045 8.162627	N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the tetrapeptide L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine via an amide linkage. It is a conjugate acid of a N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-).
43032	-1.3667364 7.8179526 -4.7603955 -2.56609 2.3588037 -4.6349196 -12.497723 2.9882553 -3.266207 0.86179006 5.4157653 -6.328975 0.3127675 10.604676 2.3115003 -1.4606082 3.8182416 2.373849 -10.496659 5.0619254 -6.1469812 -0.09347561 -0.41356382 -5.785489 -1.1456175 -0.48655704 -2.209107 6.604853 -0.99495065 -5.0656433 -0.88266253 1.0636907 4.8740816 4.802776 -0.6310545 4.7963758 5.3790283 1.6618645 0.4602099 -3.0156329 -2.917107 0.9910385 3.0742402 -5.4594946 -2.4543004 -3.1563156 8.974536 -7.171663 0.93912446 0.114820905 5.595386 -0.28112078 4.550286 3.2643456 -3.5515943 1.0848265 -2.8888087 -6.3263297 -6.8793893 -1.5245868 -0.07525245 0.7429904 -0.8016641 1.9578449 -1.7468053 1.1285754 -1.197477 2.7094438 -3.3221557 5.0019608 0.79891956 3.119744 -0.49690387 -2.49622 -2.220529 -1.5937977 -1.8785299 7.277753 11.980547 8.799967 4.5820966 -3.200347 2.496823 2.1137626 -2.2075195 -1.3643391 2.46002 -1.564681 10.548588 -4.2440877 -4.3795705 -8.822517 -0.27128926 -0.5342416 0.07362003 3.9525573 -1.9607824 -0.1293549 -7.0210366 2.185183 -2.2342238 -6.456411 -5.5034075 -1.9733161 4.3536754 1.7690665 1.0206344 -2.0711968 -0.42413366 3.558491 -1.9296395 -3.6863575 -2.9583225 -5.3066015 6.9714518 -5.5926666 2.6560285 2.4362621 1.5033981 6.2144747 3.3346062 -4.1305366 -6.850165 -1.0848001 8.585183 -5.013221 8.35343 4.4337144 1.6046453 2.6321967 5.3622823 -0.89367455 -11.037348 3.1336265 10.710873 5.77449 -1.4508618 -5.4664874 2.109568 7.5607347 -2.0153468 -0.2566867 0.62797487 3.997046 8.165086 -8.868398 -4.9914765 3.7513 -7.950812 1.434367 9.462911 -6.319119 -11.683072 1.89064 -1.7952534 -3.0150874 5.5717177 1.0297658 -1.5683432 -7.965058 1.1825321 -1.5763384 -8.541335 -1.8649609 3.3185077 -5.7639112 12.295351 2.9387555 -1.7575507 -3.2466245 -2.7831717 -5.3084464 10.397379 -2.8545208 6.464412 -5.5006895 2.8916686 -1.4481702 -3.6978238 3.6904187 8.7235155 -0.010022592 -4.0729403 -4.5170994 6.650619 -0.65636 -9.582057 6.1958275 -2.3257453 -0.32257545 11.94974 -2.1936815 -1.4559951 -3.954058 -5.668982 -4.754581 1.1619549 -4.724288 -1.1881148 -0.52398694 6.540222 -9.749497 1.251551 1.5324254 0.016399283 4.8789124 -0.3389156 -4.7935476 8.112377 2.767373 -1.7343113 11.633725 4.977002 6.2029514 8.031403 2.4325843 -1.2282208 3.4945657 -4.9193153 -2.279586 5.33951 -14.835945 -7.5999575 -5.4935517 -7.8353367 -0.51415217 9.234136 -7.8811746 5.065422 -5.9306216 1.9387051 11.502243 5.198286 -4.1206794 -1.1196473 2.133443 -2.5278068 3.1219301 3.0564444 0.34664968 0.74865615 -9.672539 -7.861025 3.942266 -1.7603971 -4.025134 8.203204 2.7309005 -6.3449397 0.4441803 3.4637172 7.8570085 8.223996 -3.3419147 -6.5784645 -1.0216058 5.042681 -4.609393 1.5219171 -9.541933 -1.4517808 -1.8469037 -7.052296 6.1191707 -9.440648 -2.634645 -2.9950993 0.36917126 -0.24159412 5.2832747 3.2949505 -1.0463624 2.159645 10.243122 13.7486 -7.6707816 3.8807092 5.090266 -2.6093612 -1.9638674 -9.045074 -7.6541123 -4.890367 8.329882 3.0673742 -3.034432 2.6311479 -2.2882788 3.0896657 -1.9587879 1.4125669 2.9696844 7.309022 -5.0980997 3.8671963 -5.03234 2.571402 4.5682554 0.039025933 3.9293835	Midazolam hydrochloride is the hydrochloride salt of midazolam. It has a role as an anticonvulsant, an antineoplastic agent, an anxiolytic drug, an apoptosis inducer, a central nervous system depressant, a GABAA receptor agonist, a general anaesthetic, a muscle relaxant and a sedative. It is an imidazobenzodiazepine and a hydrochloride. It contains a midazolam.
134716598	-9.197147 26.450193 10.059779 -8.10954 -6.861794 -68.29847 8.523977 -1.9993227 36.434578 14.188325 4.255567 -16.62338 -26.408672 12.886224 13.315003 -7.2610493 18.856495 -28.302382 -78.03571 39.582176 -20.826286 -60.658073 -40.62201 -19.125105 -30.34215 8.290134 16.791119 25.920221 5.155189 -25.9324 10.904802 -13.545381 8.950595 34.27023 54.229557 7.1922884 -15.025849 35.094685 7.1900496 5.1644564 -35.218483 22.27098 -0.2077676 0.7014235 -15.112513 -1.7543267 -2.2769098 22.477943 -11.405648 67.178825 31.827705 -9.1894045 32.267868 12.680018 50.914505 5.128575 -6.562826 39.46055 -10.427281 -8.974643 22.043615 -27.323772 8.6705675 27.929827 -27.938513 2.256414 24.476648 13.892357 1.1185648 -24.109653 3.578858 17.186344 -45.74477 10.367529 -0.040621333 -17.980017 -58.574474 35.03469 1.5683944 15.262131 -40.494602 -27.93641 -19.039696 15.819448 23.314722 -16.745552 26.207985 9.548735 32.108326 -8.106626 -5.6527324 -0.75750667 -0.85832965 21.315132 -9.413018 -4.485801 33.33813 5.2704906 -6.3343034 -14.695344 35.23252 -5.7917724 -47.00873 -7.4319916 27.638504 8.376624 -13.232541 0.8886975 3.4283752 25.394478 -26.655071 13.179149 3.8697026 -2.4921486 50.060104 -31.063475 -12.783112 24.011097 35.711033 28.513977 24.930277 10.772579 -36.412487 -13.867912 28.118227 -65.5399 57.83177 36.611664 -40.14636 30.000816 3.3855643 21.363827 -54.75027 57.43819 73.65001 8.55758 11.900463 -9.194144 65.907104 46.20697 -21.492268 -5.009259 6.646866 20.771942 71.870804 -41.074303 -25.343857 55.158833 -38.635414 2.5285354 19.208977 16.470486 -38.94535 17.579252 8.265419 16.622046 62.398094 35.686634 66.33015 -18.734125 -65.653984 -0.49904677 -32.830353 -5.659277 15.033079 -13.516587 92.584496 28.855598 -43.453773 -0.44622523 24.831718 38.94882 31.580729 -5.961679 -12.574686 0.4267745 57.48799 53.56485 -16.889988 -12.166295 -29.954975 3.491474 -37.335712 9.746503 9.121616 -3.9242177 1.8832009 -20.6319 14.227162 0.33901113 29.629944 21.054815 14.216037 12.320019 6.970931 22.559513 15.801227 6.6251082 12.057599 5.7103157 -4.071842 -2.4977553 18.019098 45.910435 15.340487 -4.463027 3.7883875 -0.22128448 2.321057 25.950436 13.4075775 -9.714357 -24.379585 -10.387509 -9.672167 30.82074 -13.267706 -4.231826 20.343807 -11.902323 -2.9705188 4.506432 -11.258553 34.382866 -22.250505 -26.303875 -31.98549 19.165848 6.0024085 23.759731 0.81341636 10.758429 2.0809126 -0.33679938 0.34846872 5.3153243 32.241646 -0.9774758 -48.79999 -27.329956 -5.2506657 1.3361934 -3.3539245 -9.223145 27.950228 0.26387793 2.8015254 -22.758564 -15.191237 -6.91333 17.74105 12.528242 -17.781197 22.794735 15.551335 27.580105 5.038526 -44.191776 -16.2529 11.746849 -22.428314 -23.460764 5.464875 -3.4052029 7.0155563 -11.590221 24.519787 20.70505 37.429203 -13.621982 3.3274717 3.7180264 3.964039 7.998138 51.00098 42.489784 -7.3722286 -19.117264 20.582994 21.599709 -4.6840997 -2.9500346 10.528025 5.8967457 33.004414 -29.562506 -21.184858 -9.208254 39.225075 7.610391 29.656267 -29.293736 64.16392 -11.50201 7.6443305 -60.22559 -12.018701 -14.379824 31.603365 17.626162	Pse-(2->6)-beta-D-Glc-(1->6)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-[Pse-(2->6)-beta-D-Glc-(1->6)]-beta-D-Gal-(1->3)-D-GalNAc is an amino octasaccharide consisting of two beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine disaccharide units linked beta(1->3), to each galactosyl residue of which is linked beta(1->6) a pseudaminyl-(2->6)-D-glucosyl branch. The molecule represents two of the repeat units of the exopolysaccharide of the the Gram negative pathogen Acinetobacter baumannii strain 54149, of which the majority of the repeat units contain the aforementioned linked pseudaminic acid moiety (PMID:29965749).
45276920	-2.2806747 2.8463745 0.09022598 -4.9299774 2.1790285 -7.6300387 -5.3767085 4.054446 -4.437559 2.9292827 6.170475 -8.560965 3.0645673 7.616478 4.5064645 -2.5651333 3.000686 3.009424 -9.205873 3.657245 -4.7395363 -4.6947846 0.35722807 -10.358627 0.9723663 2.070038 0.51776236 9.502647 -4.7447395 -3.1527646 -0.93373096 -3.2363062 3.1080122 3.81579 0.04398883 4.8788877 0.86604345 5.1464663 -0.44369003 1.9709603 -2.4810567 -0.33567142 2.4130166 -5.6156187 -3.4504812 -3.655311 6.3346457 -2.8208468 -0.53178036 6.093722 6.2833757 1.4332567 3.3321428 4.4915905 -1.2865652 -0.73462194 -3.8456562 -5.0964947 -2.4149323 -0.63773775 -3.9910865 -3.9247274 -1.8040683 4.6292276 1.4403148 -0.81840014 -0.67930925 -0.39454386 1.1517522 2.6630409 1.6560013 1.412622 -1.5354834 3.5660396 -2.5227754 -3.4425807 -5.430004 7.5025353 5.870141 6.3585525 -0.35920495 -4.9083548 0.69816923 -0.1469324 0.60843503 -1.2427588 0.75481343 -1.3022835 9.635052 -3.585992 -0.6548535 -2.1169262 1.8674892 0.25826985 2.013044 0.42281145 1.608408 0.13299505 -4.8302665 1.0332726 0.58033943 -3.3065007 -6.8839216 -4.077144 1.6432192 3.3252215 0.5625534 -5.998037 3.388455 2.6154985 -4.3395786 -2.2110217 -7.182864 -1.4193468 5.839819 -3.661619 4.8738756 0.336072 1.4822891 7.00063 4.8560767 0.8570942 -6.3430204 -1.8002027 7.8259473 -9.788811 4.9422035 8.073217 -0.8904594 2.4877117 6.634854 -0.330187 -7.276043 0.8125796 8.248756 3.2276556 -1.429258 -1.9997997 7.614046 4.4308815 -4.655782 0.36446464 -0.5446875 4.651935 10.628181 -11.118725 -2.1803284 2.7914155 -7.9202957 3.9447975 8.773484 -3.8172426 -12.363155 1.8922615 -4.5482917 3.5710185 5.752009 3.3879495 4.8670483 -6.95512 -6.244245 0.8738923 -2.3577929 -5.1275635 8.637705 -2.555308 9.697987 5.679841 -3.6135292 -1.1920741 1.5603694 2.738104 5.2106395 -0.16588101 1.8267052 -3.2039115 8.099624 1.4393797 -9.220559 -2.9010942 8.08406 -1.3132786 -8.266504 -1.9144976 6.93849 0.5681962 -6.3072157 2.6490545 -0.51399285 4.18324 6.798033 1.6909913 -0.27705514 -2.2212877 -5.648989 -0.052546382 2.8910027 1.3305387 1.252587 -1.5091316 -2.112363 -7.955803 3.2554147 3.0712535 0.12740116 -2.5078743 -0.79741687 -0.10809183 5.623725 3.2005622 -2.4470716 5.3099275 2.904717 -3.117812 3.5441184 -0.15013301 -5.1614575 2.0571291 2.6441426 -4.2486415 2.1046042 -5.060627 -7.7422476 0.455184 -10.945381 1.1564335 5.040544 -0.56345886 -2.5710688 -2.5022402 2.6177661 7.981939 -1.2301228 -4.725202 -2.0747974 1.4376202 1.3762661 0.8100935 0.2724616 -0.49655935 0.5104321 -3.8383198 -1.714071 -0.8979268 1.6023228 -2.5531604 2.8040469 -0.75516343 -3.5528376 4.0015492 2.8737173 5.4609466 1.9026802 0.30372104 -3.9100945 -1.5214629 4.472969 -6.160666 -1.6115044 -6.744073 -0.073252335 -6.0683045 -4.8381424 2.6723082 -4.142236 -0.28437045 -0.96128315 -0.71719205 2.4295115 2.7147546 -0.25089526 -2.116564 1.6669246 8.052976 8.607494 -0.60716856 1.8160552 3.8109033 2.1164522 -0.76711977 -8.198117 -6.3610263 -5.6377115 4.2611322 6.950564 -2.237669 5.3446093 -1.0168533 7.6431713 0.71523076 3.898627 2.157749 6.807994 -1.6158476 2.460766 -4.8294463 3.656212 -2.0702167 2.935219 5.937132	1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone is a diarylheptanoid that is 3-heptanone substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a ketone and a member of guaiacols.
145729	2.6632414 10.395597 -1.4427441 1.756593 2.0185165 -12.428126 0.8803023 7.511496 7.4653087 2.6446867 4.4641542 -5.5851226 -1.9954855 10.235376 0.8401208 -1.3221706 4.126727 1.1197004 -16.245846 9.291771 -6.7688828 -7.905353 -9.229708 -3.1495426 -6.973876 -0.3121693 -1.353933 7.160326 -2.162275 -5.4916077 -1.3369529 0.5915005 3.6648593 5.0284166 9.82501 2.305324 2.7702646 5.2977853 -2.059311 -3.6272109 -4.5028477 5.1424828 -0.46399927 -3.6041672 -7.3516507 0.6615379 3.754509 0.58013815 0.3503367 2.0910447 8.938226 -3.141492 3.8606148 4.526786 6.1574364 -3.7431548 -3.0353882 -2.76266 -6.4872265 -3.4394271 1.7808253 -1.8777583 4.0005517 7.869668 -3.3933706 0.6446281 0.36835048 2.8375106 4.499905 -1.350205 1.70828 4.3061724 -8.404174 4.4598165 0.66201 -0.861779 -9.582145 7.668167 2.6197765 3.3205388 -2.0216734 -6.7161784 1.1932657 1.8682213 -3.1254861 -1.7966993 8.607493 2.4398205 6.995099 -5.613798 -1.7842649 -1.9890997 3.2577286 1.0026954 -4.550171 0.7924496 6.909946 -2.6503143 2.2851636 -1.971385 3.0446768 2.8159149 -9.838762 -2.3749185 3.8696775 -0.7030435 2.2563267 -2.4480538 1.8373443 8.95182 -6.6980934 -3.5607827 -0.8676819 -0.61209893 9.541114 -2.5803442 -0.47699323 -1.501389 6.835771 4.213584 7.0209603 -0.27883342 -15.086432 -1.6015608 6.08637 -9.426987 12.125141 6.8915186 -0.98961246 8.726291 3.9944253 2.820356 -10.953079 8.899938 15.884765 0.9912076 8.860162 1.139024 8.900905 10.2821 1.4345689 -1.3374418 1.0845044 5.3750496 14.091946 -4.465853 -3.0251415 13.195871 -8.559227 2.1262069 9.019514 1.9480497 -14.791049 -1.308613 -1.6209979 4.403702 11.548827 8.319367 8.542286 -5.4508677 -6.272306 -0.3135435 -14.235355 -1.7194556 1.4832255 -6.6599164 17.055485 3.7921867 -7.9863977 -3.4645925 4.575371 4.2121367 7.7281585 -4.076296 -0.77178264 -2.7909992 11.111943 3.796198 4.1227107 4.8895907 -2.5026276 0.029768407 -4.4998784 -0.6685657 5.7767787 -2.472538 1.0777597 -3.7108543 0.6598147 -4.177207 7.3981476 4.3593907 3.3536503 -1.9392426 -2.8371124 6.508674 3.4159877 -2.9977586 -4.9506974 0.11424658 -3.7766511 -5.2877054 6.2175612 6.647547 6.195566 4.093064 0.6068747 -3.5890572 4.6293564 6.6773825 4.2054796 1.3492191 -2.8980901 2.8034427 -0.5143253 3.9619403 -0.18200149 3.7164028 3.950448 -3.124018 -4.1683974 -8.1236 -3.088228 2.6713922 -4.7636995 -7.0158176 -4.711457 -1.0734267 1.0588688 -3.8564036 1.3165919 4.8086586 0.69432896 2.9104686 -4.7713447 -1.8744788 7.1685658 -1.582725 -3.5194955 -4.253735 1.3306906 -4.0611777 -3.8110037 -1.0840244 5.3046184 -1.8461487 0.8787977 -3.1918957 -0.39849472 -1.5286568 5.7296677 3.786332 1.0657687 0.963021 0.4572673 5.7378116 -0.4280316 -10.436171 -3.8676527 0.79102904 -3.3221037 -2.1874404 -3.267011 0.8317846 -0.15075192 -3.9492118 2.581322 -0.8556482 1.2626874 -1.3488295 1.9663275 2.7577317 3.538657 -4.3962035 10.313026 5.9162126 1.0433655 -7.6160197 -0.618261 1.4980383 1.9315317 -6.7648487 -4.9098244 1.0129769 3.452863 -8.810125 -1.3787985 -4.289747 4.878496 -0.56208766 0.27854946 -5.620462 9.968746 -3.958418 0.6823436 -5.6728845 -3.7165709 0.7492832 2.9363158 4.904352	DUDP is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate and a deoxyuridine phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dUDP(3-).
2763	0.58030844 3.587013 -1.4034841 -1.1337935 -2.5111442 -3.901427 -3.1157682 0.16535509 -1.5257132 2.7875528 4.5215635 -2.5890884 0.80191326 3.5873876 1.9812491 0.75183845 6.598226 -0.70715594 -8.3284235 3.9470036 -4.3446636 -4.4852977 -0.16011235 -5.141123 -3.4522688 -0.23261753 0.12479411 7.809469 -1.100772 -3.5519338 -1.2710266 -0.5656159 4.0655136 7.1436486 1.817622 3.9768395 2.5409076 2.151 -0.47425246 1.8284435 -3.6286266 2.3594947 3.810578 -4.323654 -1.5013546 -2.462725 5.173067 -3.600483 -2.8541336 1.9120855 5.5701923 0.08425491 4.7144885 1.4391382 2.83018 6.101372 -2.633493 -1.0149128 -2.8145046 -1.5309925 3.3998547 -2.4789867 -0.51048225 5.533286 -1.7217916 -0.3418091 2.786954 1.4627142 0.6916211 1.9897993 -0.68633175 4.5088058 -3.6935978 1.620018 -0.03330011 -1.1472778 -2.8313696 3.5815883 5.440941 3.8273275 1.0392807 -1.980316 0.8688686 1.4130033 0.6397216 -4.030395 0.5238347 0.29107523 6.1032987 -0.47771606 -0.059589904 -4.850671 0.56178784 3.095296 -0.6742615 3.4130015 2.0945432 0.7891458 -3.91723 -0.28248858 2.200751 -2.3309772 -3.2513788 -1.2024838 2.9625764 1.5802286 -3.0224717 -1.2893505 0.7301778 5.933177 -3.3502796 -3.112731 -2.6698363 -3.285367 1.554027 -1.3071295 1.6821585 0.6791787 0.31411183 2.5620677 0.10419777 -2.1467972 -2.3841538 -2.109378 3.5051365 -4.487775 4.675272 4.167159 -0.9053478 4.219708 2.013563 -1.0867397 -7.0811734 3.5098343 4.9956717 3.2897272 -0.49067894 -0.40880322 4.347076 2.0261157 -2.3570147 -0.44801715 0.568979 2.451459 6.984239 -8.1100645 -3.641443 3.727618 -3.9541564 1.5032103 2.606114 -3.8318071 -6.290396 2.5789137 0.86024714 1.0427153 4.0120444 1.3268387 0.9791937 -3.412759 -1.1320939 -0.15449962 -3.544924 -1.2426044 -1.6808735 -1.7024385 10.429236 5.144293 -5.9695015 -3.5915916 0.3141235 1.755357 4.099478 -1.1934878 2.5907443 -4.779409 4.5435805 1.4287398 -3.1332562 1.583481 3.67319 -0.4819932 -5.1309237 -1.2132074 2.5805454 1.1823373 -6.3489256 2.1572008 0.26681313 -0.6043093 5.449373 0.055925764 2.2838268 -2.473706 0.2011776 0.15447888 4.426896 -3.056366 0.06057433 0.49038193 -0.20451495 -4.065659 2.2420692 3.0170538 0.122293636 1.242958 0.09497042 -1.6584452 4.319659 2.0904906 -0.46347478 4.3348937 0.5989196 -0.6431408 5.061465 2.2690558 -3.3758907 1.5161196 1.5013626 1.4517199 4.295555 -7.1898007 -4.3636317 -0.6845983 -4.7634335 -2.539651 2.2111335 -1.1410637 2.7597342 0.06682383 3.587776 7.1355352 1.9110959 -1.1316369 -1.1396652 1.4216216 -0.75869846 0.54133886 -1.6619639 -2.0086281 -0.17037451 -0.655384 -0.92719555 1.8540126 -3.2954593 -2.5704572 2.44835 0.603199 -4.7389483 -1.0311261 1.3482996 4.9729223 2.429862 0.5583581 -3.86236 0.88654006 2.02772 -1.6714563 1.2343706 -1.6664416 -2.405645 0.5109075 -2.9991403 0.087650195 -3.8442225 -3.2396655 0.5612519 0.23922335 1.7090731 0.49241495 1.702435 -1.5605931 0.5431112 6.083481 8.221483 -4.7010326 -1.308042 4.17664 -1.5952811 -0.301017 -7.8938637 -4.6188555 -4.613498 3.807046 1.3175476 -2.484406 -0.9488053 -1.4330376 4.0850754 0.97204775 4.3313284 -0.02544874 7.168424 -2.722396 1.0850146 -4.679033 1.8462781 3.5578592 2.133635 2.645974	Ciprofibrate is a monocarboxylic acid, a member of cyclopropanes and an organochlorine compound. It has a role as an antilipemic drug.
5486615	-3.7894852 4.7321625 0.38836935 -2.7729461 0.6382138 -17.418076 -3.6283834 2.7641337 7.0545783 2.1855674 8.069683 -12.085025 -4.4011607 16.261536 11.230747 -0.25260937 9.895215 -3.8883224 -24.023506 10.04279 -5.977185 -14.243789 -3.0747583 -8.132614 -0.62023294 0.351358 0.3338285 10.988381 -2.3659654 -3.7558944 0.17125446 -1.1260263 6.754513 7.5247674 8.439705 4.030545 -2.13496 6.2426248 3.145781 -2.616758 -5.8087463 1.6072631 -3.2506685 -8.198571 3.2314086 -0.9466758 8.327585 -1.5244952 3.4431646 18.068497 8.515197 -0.8607786 6.552086 4.9758387 4.0256267 4.114689 -9.668624 -0.2279095 -3.9617298 -2.9152088 -2.66135 -7.06304 -1.7038093 2.8403358 -2.7603946 -2.2832713 3.1315842 4.912486 -3.2054105 2.648653 5.5856714 -1.2656051 -3.8221147 3.0331962 -3.2107944 -8.789174 -13.66537 17.372505 8.758799 8.516618 -1.9414222 -8.829952 -2.779041 0.87544394 3.6180422 -1.2467046 2.5584016 -1.7360029 13.926058 -6.5941234 -1.5477215 -8.306617 -1.6705334 0.13063192 2.7692883 -1.0876665 5.5331836 2.371996 -5.719946 -0.47457173 4.360665 -9.618692 -14.680878 -2.090193 10.5868 3.4144459 -0.88808197 -2.2672627 3.916754 -2.4584408 -8.791889 2.0855875 0.5564537 -0.7707299 14.333116 -8.971354 -2.3770669 -1.5425273 7.7685266 12.666271 10.010649 2.067288 -11.588826 -5.372228 10.641178 -14.275258 11.142316 8.75962 -12.592395 5.172977 1.5443964 3.253119 -12.972501 5.360348 21.448896 9.057292 0.6124608 -6.476899 10.914972 14.870033 -7.957502 -3.3024194 -0.6539905 8.295166 20.130157 -9.513253 -5.1891165 6.343972 -11.787611 1.2254899 13.804143 -1.5308656 -20.605804 4.461186 -5.6175466 7.360379 14.890822 5.500837 6.677879 -10.428353 -10.100661 1.6842113 -4.5072513 -4.6479287 13.379353 -4.9609404 24.188086 7.226893 -4.661938 -5.7224383 2.5631182 7.524589 10.824979 -5.20517 0.12488751 0.9711126 9.237234 5.6178756 -5.107436 4.618544 -1.3147254 -2.5711033 -14.92014 -4.19293 4.970494 -5.173175 -3.7436028 0.490075 0.64320755 1.789223 8.395873 1.5390475 2.0846884 4.6776133 -8.511856 3.2951288 4.907221 -2.3558471 -1.8791516 -2.551986 2.9127662 -9.296116 5.6876135 8.549888 0.093609005 -2.1421313 -3.3956792 -1.9624424 4.2733293 5.302016 -1.5638262 5.763798 -4.2746825 -2.336319 2.0467908 3.6502702 -1.9051235 5.5689726 0.44979376 -7.6979594 0.42196345 -8.979201 -5.2118173 2.3900118 -6.849422 -6.772371 4.5012436 -2.6559842 4.3859367 -5.305975 5.000906 9.759341 4.201846 -0.49271435 -7.2235155 -0.4648011 2.337134 1.114358 -5.7707777 -6.262553 -0.77912223 -8.362584 -6.6106577 -0.3210382 7.4490085 -0.24310592 3.6894426 -3.6867414 -2.8611574 1.4372536 2.4581718 8.098575 0.59513795 3.7119431 -0.76039404 2.3193715 2.6476119 -13.593313 -0.65562445 -4.8418036 -3.25953 -9.356254 -3.8357322 5.3991895 -7.8019814 -1.322165 3.3632605 2.5153582 4.5842 5.365919 5.968361 -2.5342174 -0.8978227 13.382263 16.11874 5.300403 5.0675635 2.5881357 5.6360173 0.53778166 -9.121448 -8.491102 -5.0265055 5.3976603 11.3448515 -10.421212 0.7390695 -2.0912242 13.823444 4.6250772 1.602599 -1.4809341 14.834867 -1.9977455 4.4312115 -10.915264 2.8553464 -5.1567802 6.663513 4.6643324	Myricetin 3'-O-beta-D-glucopyranoside is a myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 3'. It has a role as a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.
71768076	-1.8430939 10.940899 -6.9909697 0.3653634 -3.4886937 -8.248813 -9.304873 1.2757293 1.9085493 6.9461565 1.7077346 -5.873016 2.2233229 19.7487 5.173272 -0.1399033 12.003223 1.4577763 -17.376154 7.714319 -4.30828 -13.053444 -5.064349 -5.346707 -3.8908463 1.0234699 0.8701955 13.378376 -2.8887954 -8.037519 -1.9026737 -3.192206 4.48006 8.048217 8.962852 3.0335863 0.7135472 6.5316463 -7.9758816 -0.26024145 -2.4299262 4.5037637 9.859215 -8.637979 -3.3060846 -9.397468 6.075884 -0.02729905 0.15691781 8.941159 10.303916 -5.540167 8.55748 3.2311192 0.92165625 0.4875274 -5.060014 -4.0778413 -4.876609 0.6704777 0.57885003 -0.5009488 -6.1272635 8.489871 -3.762741 -0.48804903 -0.38096428 10.160241 -0.091925286 -2.698922 -2.2957401 8.52376 -7.583746 -4.402398 2.7249327 -5.711115 -8.245891 12.664875 10.100866 13.007889 2.2803624 -3.1983104 5.175541 6.6697016 -2.9413688 -2.4327426 8.0756855 -7.215524 12.604302 -8.057347 -1.5223234 -1.3218466 0.021356013 2.1865969 -4.507735 6.104496 0.7876046 5.719101 -9.310071 -4.2023373 -1.7498713 -12.636624 -14.790411 -1.9435729 15.622344 1.841825 3.2144947 -10.655745 -2.059536 4.667447 -4.679063 -4.4957685 -4.7343864 -5.627511 14.041083 -9.736975 7.7902575 -1.088759 5.190008 11.00493 3.8469675 -0.81423396 -10.584108 -4.3654423 14.695967 -16.720062 14.367561 2.8547235 -1.0140815 11.695159 12.173816 0.41251847 -13.854783 4.4428873 19.961803 6.145709 3.04788 -2.998847 7.253294 18.526514 -6.0578136 -1.8548406 -3.7906346 6.9528227 13.90671 -5.5649595 -4.5441484 4.6701922 -13.113263 2.6015599 6.841361 -3.279767 -26.33696 3.862254 -0.033948883 -5.207291 13.805561 2.6043558 4.3779745 -14.01291 -5.686768 5.396494 -8.220216 -5.103102 1.2675644 -4.5260396 14.601638 7.7053413 -9.207038 -7.5435524 -3.613989 5.251665 8.539244 -2.2484634 0.15816198 -8.265229 2.3124094 8.215306 -2.5320196 5.3948154 5.8027143 0.573383 -9.992772 -5.4104123 5.768235 -9.235293 -10.860155 7.062765 1.5637283 -0.8426695 11.071953 3.7647862 0.89330417 -2.420109 -3.9097447 1.4106647 8.7336 -2.3106623 -0.94995815 2.597793 2.5516005 -15.791475 5.8222694 8.409935 1.705763 4.259931 3.7945735 -6.602162 7.799704 6.662769 3.2180963 10.614508 2.426558 -4.7599835 6.5779924 2.9771552 -2.7189856 3.6349113 -2.185528 -6.088175 3.7638388 -14.5315895 -4.9822445 -0.4762845 -11.831907 -8.717362 3.651152 -4.995781 2.8992224 -5.404736 4.6923766 9.007961 8.224585 -3.6021757 -3.373641 -0.5903654 2.2042668 0.17044795 0.7831229 -5.6558075 -1.411793 -7.962446 -9.199107 0.37871885 -1.5874656 -7.099315 2.4181194 2.2242565 -3.381793 -3.6894574 5.925152 7.719065 -4.1849475 2.848613 -3.1889892 4.8947506 8.789887 -11.240731 1.2562262 -3.3040686 -6.452605 -3.9300578 -12.391683 0.04444857 -14.662417 -1.7147462 2.4772093 -0.057994083 1.3661817 3.738428 3.6662433 -4.021702 -3.2216287 14.065197 9.729892 -6.7943377 5.1490955 7.3334937 0.46688586 -6.5757 -16.129595 -10.848431 -8.159676 8.882528 6.2215767 -12.39262 -3.8947806 2.1645768 13.510422 2.7718673 -1.9896121 -2.084527 18.30791 -0.22097477 -1.3272417 -12.563891 7.82779 -2.9503837 -0.012578029 9.243398	Chaetoglobosin Vb is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
11988368	-3.792992 9.795273 1.1359327 -3.1031928 0.8983659 -28.967714 -3.2300415 2.0682557 14.472229 4.368876 6.4871726 -13.676139 -11.305261 22.652042 13.945568 0.23818395 13.217943 -8.631779 -39.100517 17.2934 -10.452385 -23.677843 -10.850103 -10.517396 -8.59896 2.0805578 0.07116563 14.933046 0.01629877 -7.0981355 2.6801898 -1.528059 8.643402 12.939334 20.936539 2.8367043 -4.0968146 12.266408 2.0550814 -3.5211186 -14.700609 5.1808357 -3.1087883 -6.1909056 1.167196 -2.2969217 8.509111 1.3427726 1.7798848 31.065943 13.229941 -3.7252703 12.24967 4.189438 14.057266 4.9200926 -11.5898905 6.5058517 -6.59127 -1.9548175 0.72283316 -11.375688 -2.2504466 7.862592 -6.5365615 -3.0018523 5.241219 7.6377945 -2.804861 -4.38988 4.4170365 2.0312362 -10.497391 6.9356194 -1.01072 -12.47432 -24.803377 25.223402 8.288375 10.432441 -9.086958 -12.788088 -4.1433115 2.5454912 6.1731844 -3.630392 8.148883 -1.2520744 18.418938 -9.781539 -2.8080223 -9.487467 -1.5530792 1.5024287 -0.30229974 -3.7285326 10.457183 2.7382777 -4.3040066 -3.9347558 10.12408 -10.514797 -21.650688 -2.6283293 18.624136 7.287429 -1.4632381 -3.6083238 4.0743365 1.8138483 -13.1392765 5.285132 2.8837428 -1.6932269 25.024952 -15.351677 -4.085164 2.5821242 15.535566 15.274064 14.978866 4.0242968 -17.99938 -8.361316 14.414802 -28.445063 20.687935 13.930767 -21.376715 9.753898 0.5554718 4.877646 -20.820145 14.61495 34.61901 12.30787 4.673493 -8.631111 17.574701 23.336958 -11.284211 -2.460549 0.9431077 9.305953 32.180195 -12.433964 -9.604273 16.573929 -19.247837 2.1779945 18.940783 0.9461916 -23.676504 6.440087 -6.4998326 10.506404 25.715786 10.622289 18.227352 -14.302005 -21.168888 2.1945872 -9.128791 -4.339409 15.511317 -5.159748 41.113922 12.712565 -11.576039 -6.338734 9.324121 14.955485 14.59694 -5.759547 -1.4735417 1.0953906 15.531254 11.368117 -7.485885 4.2947707 -8.194672 -0.8350233 -21.865078 -4.0387344 5.280148 -6.7066364 -1.1246135 -5.494513 1.5974418 -0.27693844 12.684373 4.749296 4.054107 8.198212 -6.4960184 6.8829517 5.6231365 -1.1572903 -0.54925144 -1.2843646 2.7785294 -9.614068 8.726462 17.07832 4.29077 -1.6195288 -5.245361 -2.0021598 3.492373 9.931236 0.19723642 2.847161 -9.428406 -4.5552883 -1.7020404 10.40736 -1.4056144 5.007089 1.6193999 -11.876593 -0.2847807 -11.582353 -5.600369 6.785731 -9.281621 -12.938817 -1.8338104 -0.6916108 8.301522 -3.7653105 5.8164663 11.261634 7.245856 0.48607802 -8.444422 0.033951223 9.617528 1.535206 -14.191594 -10.103561 -3.6305156 -9.806224 -7.837257 -0.4596406 13.05282 0.93553025 5.3662553 -8.008772 -4.57638 -2.0892 4.3405437 10.04177 -3.7377336 8.265527 2.960734 9.421147 3.3255687 -23.105482 -4.8464785 -1.5778195 -9.646285 -10.332418 -3.1409492 4.525361 -6.6603303 -4.449403 6.9773 4.216701 10.123365 5.5502114 6.144294 -2.9177828 -0.5518608 12.428205 25.776783 13.307666 4.343578 -2.185138 9.0466385 5.080991 -7.9666324 -12.283326 -3.3183756 7.3753004 14.970449 -15.768842 -4.1447773 -6.2401514 20.576065 6.5013056 2.6835315 -6.138791 26.424961 -3.3677242 6.5541954 -19.700409 1.0221045 -8.798036 9.961638 7.180103	Camellianoside is a quercetin O-glucoside consisting of quercetin having a beta-D-xylopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyl residue at position 3. It is isolated from the leaves of Camellia japonica and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a quercetin O-glucoside, a trisaccharide derivative and a beta-D-glucoside.
122391242	-8.794215 8.643012 2.9928622 -4.6347594 -1.2013348 -21.967627 -10.903629 -0.5676875 4.1298666 2.0052836 15.431814 -18.712492 -4.3448124 25.209171 13.368081 -0.4517477 7.7573757 -4.0509386 -32.61694 16.997726 -8.97349 -13.206218 -2.213724 -12.477082 -5.0350027 1.1104472 -2.7114162 16.667864 -3.3232334 -6.3344784 4.620403 -4.291835 8.143552 11.248699 8.953261 7.8842974 -3.2373185 8.93995 2.743943 -3.590451 -7.5218854 5.3755765 -6.137201 -11.6328335 5.1180253 -7.840421 12.232773 -5.1516075 4.104994 20.557705 13.926232 -3.8385673 8.662392 5.7119493 5.8085284 3.0275688 -8.386099 -0.03545122 -8.37014 -4.540467 -5.4988766 -8.419428 -4.291669 9.141114 -1.1535282 -5.4405193 5.329464 3.2580776 -0.9109393 2.8101914 4.876602 2.644467 -4.4732914 5.0557985 -5.1835203 -6.826893 -19.612305 24.283062 11.17368 13.995038 -3.7399073 -11.358776 -1.7764835 0.8839838 5.7416573 -3.8788311 2.0192134 -2.750718 23.46587 -6.8865805 -5.0018973 -12.224737 0.45759726 0.500135 6.011259 2.176477 7.0700483 3.2771316 -5.244998 -0.95339394 4.726335 -11.643237 -17.006723 -5.8071566 9.517939 5.7208767 -0.58918613 -7.528143 5.0994534 3.0529299 -9.951113 -2.676707 -4.9928746 -2.3056614 19.016714 -9.249851 -2.6755373 1.2989149 8.673462 11.039329 12.818481 2.1461003 -13.774675 -4.781479 15.073879 -21.713234 16.573023 14.043845 -15.668606 5.199747 4.085742 4.3431625 -18.310278 8.340653 25.991774 10.507802 -0.9701144 -6.716644 13.397397 16.173285 -12.191402 -3.2001235 -1.5300716 8.545289 28.131813 -16.148447 -5.245964 7.3818293 -13.110173 4.1750865 17.174799 -2.3772905 -27.475132 6.4468493 -5.040335 9.912328 18.286226 6.1707635 11.458677 -14.852663 -14.3793 0.72187555 -7.1570654 -5.8148193 19.731768 -6.461328 29.001684 11.902594 -7.874212 -3.8617108 5.6775303 9.036887 12.449171 -6.3418736 2.259989 -1.4380231 15.272804 9.876806 -9.7321005 0.95611334 0.5952183 -1.4737955 -17.24849 -4.4063945 8.186609 -5.3782635 -7.263471 3.0678818 3.114505 2.9569502 8.784608 0.4359421 2.739797 2.2089365 -8.451822 2.7259064 5.539942 -3.3253474 -0.8902752 -2.5771189 4.9794974 -8.75152 7.583997 10.254606 3.4413776 -1.0043182 -6.532946 -2.376998 5.9700985 7.766064 -2.3759055 6.874621 -3.8843062 -1.1496038 3.2808964 6.7781825 -3.6819632 11.052504 2.9319518 -8.250291 4.836905 -14.486128 -8.750768 2.3662477 -13.346338 -7.6010895 8.560315 -2.5322742 3.73296 -5.0079765 6.596605 17.95407 3.8194005 -5.1934037 -5.023166 -1.2248545 2.2877285 2.6833756 -8.448037 -5.1294513 -0.7937764 -10.451159 -5.9177814 -2.7254164 9.076624 -0.8040428 5.3102674 -4.891287 -6.549936 2.481938 1.5217044 11.342502 6.9145284 2.931465 -3.281296 1.5477765 3.1279628 -15.433709 -0.7450257 -6.689265 -5.179398 -11.333229 -4.822401 8.203363 -9.53048 -1.5831715 -0.1831431 2.793096 5.37394 5.9383492 6.9831734 -6.669675 -1.6597563 14.501574 25.549519 4.7347183 7.373812 3.7733717 8.483857 0.66826695 -14.51922 -12.434306 -11.275078 12.058778 17.405962 -9.936005 3.3916419 -1.6242518 17.073195 2.5061107 3.0481389 -0.7959392 21.771921 -8.173762 6.86302 -13.249304 -2.2342584 -5.0658283 7.145609 10.994015	Tricin 4'-O-(threo-beta-guaiacylglyceryl) ether 7-O-beta-D-glucopyranoside is a dihydroxyflavone that is tricin 4'-O-(threo-beta-guaiacylglyceryl) ether in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a monosaccharide derivative, a polyphenol, a monohydroxyflavone and a glycosyloxyflavone. It derives from a 3',5'-di-O-methyltricetin and a (+)-(7S,8S)-guaiacylglycerol.
119058165	3.8754902 6.9028473 4.1768527 -6.4530735 1.5374441 -7.4730415 -0.67385787 6.5861588 -4.0095167 7.6374655 9.558522 -4.5766006 2.3723607 -2.918788 0.16161992 -7.8719616 3.1737468 0.4753542 -12.204908 4.104511 -10.8546505 -10.436952 -4.9061337 -12.832195 -6.808547 6.3323913 7.0587263 8.985887 -7.624383 -7.808773 -2.9122388 -4.9110603 0.32983205 11.676853 5.8819723 8.198155 1.630744 11.1967745 -2.2379444 10.023576 -5.9015617 -3.564961 -0.32284063 -4.091448 -10.584628 1.1764928 4.366086 -0.26144055 -3.8986156 4.489642 11.074176 2.6854372 6.9273605 6.026258 8.808975 -1.7826028 5.2038956 0.08109647 -1.4126275 -5.693959 3.4430761 -8.08015 5.7066283 9.465278 1.4383383 -0.67407846 4.8430176 -0.14539501 2.5351665 0.88440037 -0.037567645 5.536108 -9.6103 4.180511 -1.1357244 0.09978409 -7.053633 0.041480877 2.9482276 1.8268394 -6.2624974 -5.863734 -2.338905 4.6848087 3.9291031 -3.0474982 3.0382133 5.084982 9.221824 -2.007156 -1.5294087 3.1106205 3.5969794 5.035375 -2.0653427 1.452252 7.3507338 0.16157049 3.819825 4.8568583 5.2186737 5.9614925 -2.0157924 -1.7144792 -6.0743027 -0.4423173 -3.0863874 -0.042683244 4.1271367 12.4597645 -10.125869 -3.8601196 -8.956008 -0.16809121 2.4771533 1.0412574 -1.4647505 0.7048856 2.4324315 7.3812985 8.495401 -1.1586831 -7.77304 -1.6877311 3.2598162 -11.519843 10.593181 8.546635 0.5515883 11.111263 10.310307 -3.046881 -7.4432926 7.72669 7.6101837 -0.7072159 1.601358 1.7964078 15.249743 4.7057853 -2.9777815 -2.7542593 1.3128551 9.477421 12.524886 -15.818991 -2.8196452 10.4334345 -8.952097 2.446814 4.171023 0.043867946 -7.6430206 3.3160691 -3.7868006 1.2688775 6.436655 9.9728365 12.460543 -5.633663 -10.011577 2.528221 -6.9684258 -8.151281 6.03402 -3.2924178 7.789002 7.558547 -11.872396 1.5616145 2.5759375 10.618315 1.5059714 -0.18493827 -0.061840802 -3.9189022 16.219894 9.501368 -6.8087626 -9.268172 5.214038 -1.7904861 -5.8025784 2.6173146 5.4390507 2.8528256 -3.2620308 0.23632987 3.7365096 5.1706586 4.2432694 10.686676 1.3239046 -2.427557 -2.675897 2.4835398 4.3259726 2.9169478 0.57373005 -0.50460535 -8.001354 -5.487345 4.9102325 7.885623 -2.8895512 -0.6927397 2.207244 2.2808366 5.570587 4.9501133 0.2835199 1.0957983 2.4000413 -4.362367 2.8109813 3.3146358 -7.896415 1.2217556 8.604851 2.0458565 -0.70109075 5.562553 -5.345497 5.3927774 -12.202341 -1.956586 -2.006489 4.639292 -3.524467 1.9988513 0.030350521 5.8251076 -6.6662803 -5.9732823 2.6012378 1.4589183 9.568801 -2.2281697 0.20014578 -0.771444 5.2707996 4.436286 2.3711145 -4.360847 5.857459 -0.65153986 2.7992449 -2.0971136 -3.5556607 3.1067905 9.8797865 2.9728637 0.87479013 0.12499268 -3.4975262 -0.2979344 7.6144733 -6.146188 -1.3723761 -3.0060616 3.1031418 -6.0215907 -3.8558054 -5.247249 4.802945 -0.02418296 5.16718 0.04904598 9.874862 -6.2957497 -1.1830375 0.24439868 8.249895 3.9461973 7.421313 2.5347836 -4.1282964 -5.1168814 1.2268276 -1.1144664 -3.3923974 -0.384949 -5.443243 0.5561877 9.81237 0.8466263 0.31319016 -0.88656807 6.540281 0.75667864 12.868913 1.428271 8.053055 -1.4838557 1.5343916 -11.082323 1.9060785 5.8376117 6.1778913 4.92805	S-hexanoyl-4'-phosphopantetheine(2-) is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-hexanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-hexanoyl-4'-phosphopantetheine.
57468560	1.0010588 3.7035158 1.1940169 -6.595601 1.623206 -5.359503 -1.0057477 5.3596067 -4.431819 3.112945 2.9676526 -8.720385 -0.9686432 -2.7236571 -1.535907 -3.4373171 -1.7771144 3.7868285 -8.233119 0.9013507 -5.638779 -4.5719028 -0.41892135 -12.311103 -2.2156262 6.5810814 1.2427431 7.292359 -5.0532603 -4.815691 0.85110635 -4.2139497 -0.8474555 5.6338077 5.8562193 5.8219123 -4.9865766 12.845905 -2.8277824 6.8053794 -3.4382799 -6.775702 -0.51729953 -0.8351636 -9.270784 0.2991409 -2.4246 3.5687046 -0.43369648 7.411552 5.2420244 3.7648618 4.6862082 4.45945 3.842268 -6.0740166 2.051132 -0.10181662 1.1710443 -3.4505699 -1.3756797 -10.031698 2.632381 10.411665 4.4438257 0.08129275 0.01122991 -1.0471787 1.8413805 -1.6380589 0.42661846 -0.6897193 -3.6703503 5.828963 -2.408006 -0.23681718 -0.58759505 5.569606 1.1834828 1.4711375 -6.814517 -2.7239487 0.3408221 5.357673 2.734126 -1.6955065 3.1907673 3.443961 10.634496 -4.099411 1.4041978 5.203035 4.356578 -0.78349876 1.0073254 -0.8096944 0.053425014 -0.78237325 3.0653307 6.217294 4.951148 4.185828 -5.4717693 -2.1880403 -6.6210375 4.157126 -0.08934443 3.6055884 2.9530518 7.60109 -4.6288934 4.619764 -7.003058 -1.6839023 1.8628993 -2.3805056 -0.89643145 4.2398934 4.346919 8.888975 9.13953 4.360805 -7.8346124 -0.7743889 2.0338497 -10.614295 6.3144126 9.531487 -1.0375303 3.9066894 9.855434 -5.61935 -4.0132265 3.4627297 6.1507955 -2.7977793 3.3764129 2.5424414 13.528576 -1.4077064 -7.3833356 0.9312635 0.477283 5.213503 10.481132 -13.175823 -5.001069 9.447739 -6.875651 2.235711 3.8453858 -1.0081966 -6.321124 2.9256825 -4.5366936 4.1511035 7.073762 9.46689 12.845574 0.060538076 -9.006251 1.5279706 -4.8221703 -6.6655626 6.0336776 0.47704133 7.417035 7.323777 -3.6362436 6.3633947 3.0583975 7.4762774 0.23537982 0.17617506 -2.4888787 -0.5360535 12.418033 5.4755383 -11.140637 -12.187949 1.1220313 -0.26190478 -5.5737977 1.4722903 6.350469 4.3265877 -2.2295773 0.73658943 5.53929 8.001373 3.8426495 11.286107 -2.962221 0.23530546 -1.2047012 2.6081944 1.5152419 5.930189 4.6833572 0.79928815 -6.733352 -0.9762093 3.4333189 4.4289126 2.0270448 -7.5534596 0.87440604 -0.02663525 0.96379733 1.3954213 -1.8600401 -0.051219553 3.8449285 -7.9543495 0.30454695 -1.722268 -7.4977508 -1.4374236 8.052595 -4.3107324 -3.2228932 5.392081 -4.015079 5.297359 -16.129248 1.1422815 -4.7607713 2.4661796 -5.6951137 6.862892 -0.15890184 1.9790184 -5.181955 -3.5109313 0.7543427 -0.21323434 9.781616 1.0189447 -4.556615 0.77093065 -0.69359624 -3.251056 2.2828798 -2.4201717 5.0151086 2.7445574 1.3295305 -2.6024508 -4.4686413 5.419267 6.6981063 -0.30496776 -1.5201764 3.0047853 0.41233295 -3.0750227 6.1721954 -7.365121 -6.121502 -2.9667928 0.75036675 -6.4432144 0.31976047 -3.4353292 4.430847 0.31350437 2.1363678 -6.1191597 6.865576 -3.3556492 -4.5233293 -2.5850637 0.9229686 2.4917655 2.6891234 9.877257 -4.1517177 -5.0352397 4.9268785 -4.1521077 -5.6009665 -0.97121894 -1.3105824 -2.8282483 8.010651 1.594313 0.9354972 0.33349088 6.0604486 4.104555 6.9296803 1.1422791 5.695375 -1.1972005 1.985097 -8.682261 4.704277 -0.6794322 5.3477716 5.6407905	3,18-dihydroxyoctadecanoic acid is a dihydroxy monocarboxylic acid that consists of octadecanoic (stearic) acid bearing two hydroxy substituents at positions 3 and 18. It is an omega-hydroxy fatty acid, a 3-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 3,18-dihydroxyoctadecanoate.
25257164	-4.3302526 4.919391 3.1493537 -1.3467541 0.22270162 -17.707182 2.575403 -0.5343431 10.144278 5.0509367 0.5163367 -4.4139023 -7.518209 2.7642646 3.945391 -2.4074433 4.691696 -9.178968 -19.858341 9.669315 -5.156581 -15.044542 -10.742023 -5.063955 -6.437245 1.3485506 3.979527 5.7277846 1.1496335 -6.617394 2.6721933 -2.6349945 2.9247398 8.306723 13.634419 1.7212844 -5.105409 9.232049 3.3739693 1.0595087 -8.652175 4.7787943 -1.0342319 1.0097338 -3.5269434 -0.19083077 -0.5786742 7.147101 -1.5663899 19.089834 7.144746 -2.8119454 9.748104 2.904954 14.1861515 -0.58089685 -3.0627904 9.929359 -2.8913121 -2.9763758 5.2954144 -6.298877 2.771659 4.3748927 -6.9329796 1.3672314 5.560987 3.2720277 -0.5855756 -5.9282837 1.4714191 4.3376656 -11.733439 2.7231886 -1.0762532 -6.2655973 -16.314526 8.685466 0.36996195 1.9157407 -10.247926 -7.2239265 -6.171129 3.3291783 5.9559727 -3.3183284 7.9819837 2.490106 8.3550825 -2.1246195 -1.7119046 0.8552694 0.014808163 5.773448 -2.5148997 -3.1762013 8.708554 2.2748842 -0.66923517 -3.3821044 9.271922 -0.72381735 -13.05582 -1.1145432 7.3962564 2.4180725 -3.0849144 1.1906075 1.6963961 6.1512356 -7.7977324 4.853249 1.8097115 -1.4049754 12.756934 -9.133755 -3.1310892 6.244519 8.615721 8.096646 7.485966 2.9512336 -9.36169 -3.5891867 7.4497166 -16.368689 15.821712 8.296895 -10.661815 8.37929 0.7482387 6.055701 -13.495877 16.566538 18.387375 2.882508 3.4334555 -3.3089619 17.534191 12.611595 -6.574215 -0.79475033 2.965917 5.4893227 20.093954 -9.147262 -6.7232933 15.540552 -11.714752 1.1873177 6.5641 3.5770507 -9.853014 4.902051 1.4287064 3.3106432 16.967743 9.268444 19.098225 -4.281631 -17.97163 0.28585184 -9.350451 -1.4896231 5.4961424 -3.0425162 24.112387 8.019985 -11.809714 0.41817862 7.1599283 10.518368 8.362547 -1.00543 -3.1164181 -0.67112315 14.408906 14.0589285 -3.7201083 -3.0881982 -8.675836 1.6241035 -9.0053005 1.1631894 0.928008 -2.6921182 1.343601 -6.5368366 3.673002 -0.07338942 7.282278 4.6504593 3.0269878 5.326449 0.6215298 6.4226522 2.5456982 1.5643167 2.452916 2.2712862 -0.47082323 -2.3169854 4.6534038 12.312786 3.638443 -0.9649142 -0.12975755 0.62351745 0.07905778 6.5445294 1.8329922 -2.1968684 -5.5097322 -2.8051684 -3.9425373 8.197611 -3.2005975 -0.40028483 4.919003 -4.3098416 -1.2983154 1.6106297 -2.7656498 9.348534 -4.434404 -7.6007304 -8.285657 4.257291 2.2894816 5.8572793 -0.8330159 2.0622287 0.5626134 0.75717306 -1.6583955 1.8140556 7.964775 -1.0847296 -12.808554 -5.693943 -1.8668483 0.24321531 -0.25755033 -3.572997 6.99037 1.6737343 1.9168664 -5.8396072 -3.3745105 -1.4571342 3.973185 3.446554 -5.3188143 5.261601 4.5597677 6.56622 0.9454953 -12.495792 -5.0453606 2.876726 -5.0958066 -6.7363033 1.6503634 -1.7482455 1.4770646 -3.0788798 6.132711 6.4423423 10.553467 -3.1078832 1.0527058 0.23906723 2.2504826 2.1759374 13.155512 12.069633 -2.3361025 -5.8275046 7.0811357 6.658224 -1.592915 -0.84872264 3.4923236 0.7381607 9.177007 -8.595874 -4.598105 -2.2251246 11.052767 3.1051269 7.3516445 -6.7420783 16.012218 -2.2234583 3.4464445 -15.686455 -2.6514435 -2.587184 8.348755 4.1470056	Beta-D-GalpNAc-(1->4)-D-GlcpNAc is an amino disaccharide consisting of N-acetylglucosamine having an N-acetylgalactosaminyl resiude attached at the 4-position via a beta-linkage. It has a role as an epitope.
36709	5.6630726 6.202777 -4.444079 -1.2959874 -5.1626773 -2.0558813 -5.115171 -0.9313519 -0.500271 6.462652 7.930461 -6.68852 0.34289512 11.38077 1.8061042 -0.33768108 10.149121 -0.67592067 -6.571988 5.27347 -5.6132627 -7.1724873 -7.615288 -0.64191544 -5.9549203 1.0421859 -1.4543755 13.801098 -0.016636282 -6.22418 0.20785242 0.16805448 -0.8377138 5.6059604 8.044445 1.1447291 0.39388606 3.782263 -2.8306978 1.6455249 -5.5107436 1.8524327 11.25082 -3.5913265 -0.8982917 -2.8190854 3.3494 -4.1811204 -3.236808 2.5449898 5.539805 -3.1299171 2.2730684 1.1268935 0.33774182 6.769417 0.019767687 2.536954 -1.5794388 0.40351817 3.395383 -5.0620184 -4.3607693 7.159715 -1.3521131 -0.1509527 2.8149002 3.970519 1.4026382 -1.5112717 -2.8469157 1.4982095 -3.458086 -2.0948968 5.459049 -4.070115 -0.43665782 10.053152 6.1667323 4.8542056 -2.2740905 -3.3466928 -0.6846769 8.398742 2.589864 -6.1492114 3.1030047 -4.2786975 14.887569 -6.117763 3.6302962 -2.0702748 -4.1998734 1.1529772 -3.5935864 6.922943 -1.0247251 0.18668328 -4.321393 -1.938899 0.85863596 -11.361461 -8.0749655 -1.0460458 4.8273025 2.6853209 -5.0448084 -7.25523 -5.4734607 8.263636 -7.220191 1.9522303 1.5909528 -1.3321218 6.3050117 -3.4644387 -0.9113492 -1.9810317 4.4070683 7.514538 1.6451446 2.5345578 -3.7366602 -2.384414 7.6694365 -9.120319 8.84997 4.868128 -1.2271365 8.704073 5.1620145 1.678674 -10.832614 1.6495544 8.394259 4.46396 5.219972 4.1940913 8.0338 6.9760575 -5.371276 0.5556268 -0.95359224 5.420489 -1.4376944 -4.191236 -6.5751944 3.6408207 -1.8138357 -0.47397345 -4.3313174 -3.4642053 -7.5463634 1.9087209 2.64022 -3.6151042 4.8982105 3.0134573 3.4628346 -3.632255 -3.4876857 2.5765793 -7.8768888 -3.6497042 -9.31655 -3.2578454 6.417876 1.4340844 -4.7172184 -2.0086305 -1.5236974 2.4066362 1.331939 1.8653557 -2.7555287 -3.7556407 -1.9631083 6.432677 -1.5018346 3.482009 -0.062173426 4.2232566 -7.56006 -0.77894664 4.3058043 -0.25130084 -5.2732096 4.969077 -0.505807 2.202547 6.5846825 4.7886086 6.3623004 -5.8420606 1.2269945 0.27106404 8.411853 -0.8466657 0.8410463 2.3735416 2.545459 -1.6843214 4.4365325 5.89583 3.871778 5.5705523 3.9225132 -1.6457597 0.8480608 5.5718675 -0.095538065 0.4207216 -1.2252241 -4.6349163 5.406552 0.5929583 -0.6127724 -3.9194558 -1.3349447 3.576498 5.877088 -5.1311693 -4.277479 -0.17051212 -1.8170394 -4.9409237 1.7114785 -0.9252678 -0.11419022 1.2799604 0.81657803 -0.3871599 5.535509 -3.998149 2.2182806 3.987776 1.9829252 0.2325679 0.3046429 -7.563373 -5.210457 -3.1191323 -6.2541723 3.2833364 -7.211491 -3.7192996 3.036673 5.7527413 -2.5947223 -4.335488 2.592641 2.2730207 0.22485423 1.1860808 -2.2767394 4.735504 5.054513 -0.7757728 2.7749326 -1.5146294 -6.037076 1.1490288 -4.9977274 1.1497834 -7.542203 -5.2040696 0.35798156 -2.1343844 3.7738097 0.050505787 -0.19492872 -0.7907629 -2.9166296 10.185548 5.9739623 -4.373717 -1.7512624 0.63155043 -3.3153052 -7.6782784 -11.937204 -4.2974477 -1.3160136 2.726845 1.2228367 -6.578979 -8.516523 -0.14168476 7.2195144 3.3508985 1.3972747 -0.38212425 9.27163 1.7585263 -2.1214116 -9.103446 3.6062863 -2.5423875 -1.3069787 5.895364	Promegestone is a progestin consisting of 17beta-propionylestra-4,9-dien-3-one substituted at position 17 by a methyl group. It has a role as a progestin, a progesterone receptor agonist and an antineoplastic agent. It is a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a hydride of an estrane.
10819	2.5251517 2.6741457 -0.86345655 -2.676857 -1.8969946 -0.96430624 -4.111432 0.52607644 -0.41713068 4.9228454 0.8463085 -0.9421304 0.6880965 5.796581 1.0248952 0.24630171 4.5525417 -1.5675035 -1.9075546 2.9482 -2.6029246 -3.8722224 -6.2637534 -2.6900177 -3.1088638 0.09627344 1.12065 6.3368816 -0.13937673 -1.5136844 0.16743544 0.31049624 -0.51647913 1.1611109 4.0644016 -0.18730846 0.1983009 3.1901264 -1.8683181 0.38373834 -2.0818892 0.36579204 5.788549 0.9891957 0.7717954 -1.6663538 1.4248025 -1.7170478 -1.4794679 2.6534278 3.2867982 -2.6347442 2.4970994 -0.3608833 1.4810746 2.0864367 -0.019761201 2.1950672 -0.40198871 -0.008101955 1.4924847 -1.9933685 -1.3100834 4.195175 -0.6467127 1.0575677 -0.4828146 -0.41717225 1.144672 -0.07554565 0.31951293 2.8340025 -1.2430493 -1.042668 0.82527345 -2.2546036 -2.2072928 3.4609036 2.1542 1.1982838 -3.0272799 -1.098616 0.826519 2.461463 2.06204 -2.6171687 2.72811 -2.0192578 6.35277 -1.7642298 -0.09196338 0.7065809 -0.44541246 1.7257351 -1.4573362 0.646753 -0.23319547 -0.651011 -1.8979977 -0.28951314 2.1954834 -3.816009 -4.547394 -1.0628191 1.1962222 0.78643084 -3.041391 -2.0781605 -0.48718947 2.4963083 -1.8717235 0.10899207 0.47836322 0.59976393 1.9729354 -3.5851629 0.039596044 -0.23321635 2.712409 3.4560337 0.99975216 1.2572755 -0.93723834 -0.5276102 2.041602 -4.867207 3.1852143 1.2905685 -1.3352367 3.4737573 2.5046175 1.2616452 -5.9584694 2.10956 5.3282204 1.8311589 1.3627601 1.2328446 5.571566 3.4593563 -3.3417478 0.4456843 0.22782315 3.3042498 0.8550204 -4.9886456 -1.1926833 2.2219806 -4.2865796 2.0945115 -1.5306131 -0.85681033 -3.2361138 1.8082056 2.2016988 -1.4858323 3.0116835 3.9149902 2.9771023 -1.5149382 -3.330315 1.1336157 -2.5186388 -3.1012874 -3.2700236 -1.1682706 1.6262853 0.7145287 -1.5746844 0.10664934 -0.6301563 0.4747181 1.0656923 0.45015812 -1.2612923 -1.3223557 0.44120532 3.3309662 -0.23494776 0.9597243 1.0593461 1.7935143 -1.8845052 -0.84072995 2.901408 -1.6574455 -2.5044746 0.4478854 0.063983664 0.8475847 3.4515464 2.9681318 1.5807177 -0.9086339 -0.8183607 0.49834424 2.4025035 -0.14304303 1.1565655 1.9508928 1.043658 -2.1625338 2.8703194 3.5311866 0.18435109 0.65707505 1.2319005 -0.43414208 1.0271925 3.6078546 0.45407873 1.1896316 -1.6159635 -2.191198 0.8110663 0.8031604 -0.56788546 -1.4635084 0.5865903 -0.43885237 1.8562998 0.78506786 -1.4595008 1.4276483 -1.3808002 -1.7779077 -0.49667126 1.2645794 -0.23126578 0.98430663 -1.2469072 -1.0741557 3.2262635 -3.0307984 1.9902078 1.7940465 0.4839414 0.23549981 0.23764032 -2.7512848 -1.3780234 -0.9098803 -1.1253159 -0.69343007 -1.5067157 -0.44271144 0.17392519 1.8500334 -0.41514826 -1.4902041 0.515481 1.9541004 0.63592404 0.7856986 0.4361878 1.0554487 3.0215616 -3.3593535 0.9860887 -0.1532046 -3.5937421 -0.60627514 -2.4485085 -1.9346144 -4.2806973 -1.2870724 0.99387205 -0.04269992 1.6219131 -0.026612416 -2.1878803 0.7662834 -1.2234889 3.2294052 1.8684553 -3.2167995 -0.58840126 0.1106935 -0.81811833 -2.014259 -5.777718 -0.8005173 -1.582283 0.17043748 0.28299886 -5.1807036 -3.442228 -0.28808442 2.7125025 1.9575629 0.9821378 0.03500265 4.7669578 1.8996824 -1.1806777 -5.278802 1.710157 -0.7883082 0.37408245 3.3035707	Perillyl alcohol is a limonene monoterpenoid consists of a cyclohexene ring substituted by a hydroxymethyl and a prop-1-en-2-yl group at positions 1 and 4 respectively. It is a constituent of a variety of essential oils including lavender. It has a role as a plant metabolite and a volatile oil component.
44229215	-0.75792855 16.638512 -0.75775224 -24.771755 -10.020921 -33.33273 -3.1744604 13.868323 5.5642376 26.564852 20.110802 -16.73981 4.7874064 10.859811 14.557552 -22.945496 16.446802 -8.944333 -56.498302 -0.7872563 -10.128249 -35.85055 -26.513924 -29.96652 -21.39499 0.5835656 12.273015 49.17672 -12.373999 -26.326551 -2.400229 -5.507344 9.19329 18.220081 45.01996 14.263086 -5.7728796 26.783913 3.7775493 3.0579453 0.39005947 -1.0589173 -2.417472 -19.699314 -26.464848 8.474519 0.34453982 11.919659 -6.857969 34.816036 33.08207 -14.335253 36.150177 26.694567 37.56991 -9.719389 -12.094119 4.998897 -10.814283 -20.070017 21.21745 -24.309244 5.800889 33.488132 -19.716726 13.084273 16.789114 -5.2317605 23.614862 -9.688143 14.41668 17.39049 -49.44037 9.965503 -11.267144 -6.5105834 -43.94862 17.823486 12.144626 -7.1370106 -32.87617 -11.734338 -16.305443 14.597776 13.005764 -5.591328 14.84978 0.19352208 28.688955 -8.766629 -7.1724834 11.766462 23.213234 11.873526 -9.236015 -4.122911 29.681053 1.4040971 12.786615 -8.842458 24.147793 -2.6580656 -36.081352 -12.703086 -4.7893705 13.812414 -7.445682 -9.2086525 16.893404 24.023588 -23.380308 12.006664 -27.340137 -3.846295 12.763676 -19.600471 -14.97603 15.47989 28.243166 39.555912 36.2195 6.787115 6.326973 5.1832733 16.461678 -64.935 48.390297 36.476105 -18.537601 35.441566 17.446344 1.1342549 -44.245853 39.57634 49.35354 -1.1138932 5.326962 3.887061 70.81841 40.70912 -24.715439 -2.8863654 -2.2842386 26.309647 43.99383 -71.95599 -12.874842 34.22537 -51.204365 6.0800834 -4.7815094 5.6927376 -52.013836 20.239613 12.815573 -0.38819572 39.0384 44.526752 66.095505 -22.31551 -62.31731 12.332672 -21.883656 -24.50656 16.260801 -9.686874 37.631073 38.08647 -39.225708 7.3140645 23.006317 42.461086 7.237815 8.835516 -19.866825 -12.008894 51.059708 41.97644 -15.914269 -21.170177 -10.942281 4.9001245 -32.529507 -1.5363938 21.587788 3.5006318 -11.743501 -5.713964 6.484294 6.5540423 11.838618 42.303585 16.594412 -2.2789552 1.5352776 10.199924 22.841068 2.9119482 6.347746 14.610668 -8.667631 -3.2612314 20.435034 34.91922 3.1549935 -5.292412 7.345077 -6.932956 9.4245615 13.715907 -15.484956 3.7391973 -7.140983 -26.799541 4.881986 4.0738125 3.2379816 -4.1515346 29.518572 -7.9991136 -3.4430623 25.463017 -23.164694 23.199268 -39.00903 3.3933675 -20.748516 12.078128 0.76566744 15.600914 0.6544293 12.046499 -11.259938 -17.281235 8.916324 6.741268 23.543251 -18.207933 -28.531334 -28.449833 -3.5693295 11.519091 0.11733791 -17.774084 6.158842 10.480844 3.660566 -7.0388365 -12.69925 18.153488 14.680976 2.1915393 -4.058982 11.221907 9.873517 3.775761 15.825043 -34.4665 -13.266292 -2.8736172 -10.111366 -34.23351 -8.441612 -4.274737 6.3804536 13.234126 16.59637 17.962498 28.03408 -12.699348 -11.784954 -5.321869 19.078253 10.109366 20.577164 34.528828 -4.7362337 -9.066589 20.048588 10.253401 -26.680347 20.9176 -14.094291 -4.1346927 29.435505 -15.8591585 -9.058893 -10.377791 40.547882 21.583977 34.64325 0.31730926 34.77235 0.9228236 4.22773 -37.32601 -2.09518 8.539179 19.391752 12.034394	Alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-) is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion, a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of an alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate.
24896703	1.6627426 6.1330733 -0.99391055 -4.7225795 -5.419788 -3.1345243 -4.183287 3.4064746 -1.1456933 10.358328 8.887088 -8.801373 -0.08089563 8.589635 3.5293193 -4.3419123 9.984739 0.30764568 -12.409017 0.27682644 -1.9557556 -11.411507 -9.138861 -4.230021 -6.464647 3.8799965 1.7685039 16.151161 -2.677536 -8.513913 0.6335157 -2.714633 -0.24059598 4.940899 11.773364 3.0642114 -2.1107764 6.5205336 -3.4545228 0.48278093 -1.8682096 -0.7328533 7.9224176 -7.0826936 -5.0146303 0.45727628 -0.40272403 1.1411623 -1.8051912 6.1800656 7.071792 -4.624264 6.737728 3.8662498 2.9257665 3.8544645 -2.8889728 1.8478514 -1.3992172 -2.8863778 5.8616853 -8.2473955 -2.149827 12.2833395 -2.365208 -0.968628 3.8206742 3.3068943 3.6422708 -2.8902752 -0.91298145 1.6519678 -8.603672 0.7013673 2.0447612 -1.9744154 -1.7935202 11.016552 3.1568537 1.430893 -4.2109957 -2.0123143 0.56711453 6.538379 3.1563761 -2.714351 4.7418065 -3.4371548 12.48676 -5.9265437 2.3469117 2.828905 3.3506312 -0.4481644 -2.253529 3.8610044 2.0713325 3.456097 -1.5799758 -1.6914867 2.7136686 -7.208312 -9.573039 -1.9251252 1.7215543 5.45188 -1.7945565 -4.140171 0.8751367 7.1100264 -6.1746116 4.004494 -5.057511 -4.5388083 5.352589 -4.3672147 -2.7131877 -0.8603245 5.311129 11.715349 6.176069 3.4371173 -1.9149971 0.7896904 5.7570033 -14.35432 10.260857 5.4998817 -2.3907106 10.555394 5.285952 0.38112295 -9.914007 4.3008466 12.672993 3.1198685 3.9326708 4.0853515 15.6689205 9.847636 -6.490917 0.18410459 -0.13203849 6.7671113 5.2179847 -14.770819 -6.5748363 6.333783 -9.07598 0.6328131 -3.171646 -1.4011332 -15.27946 3.5327451 2.0992577 -1.1584253 8.81585 9.000922 12.044746 -6.9968557 -9.450264 4.332048 -4.885461 -7.69361 -1.1480634 -0.08312253 10.421589 6.817355 -8.522302 -0.5022337 2.9146903 8.0528145 1.2929671 0.66262734 -5.8346553 -3.1174755 5.0580683 8.142196 -3.946265 -0.59227806 -3.3825574 1.4125985 -11.137418 -1.3819811 6.454186 -0.39944902 -4.77314 3.3805919 1.5246418 1.7735462 3.996163 9.802204 3.0946815 -2.5726693 1.6016021 2.385101 8.859605 -0.28805453 2.2135658 4.869972 -0.14309493 -1.4399252 5.0640693 10.114389 2.0891466 -0.16707319 4.3957796 -3.062149 3.4275935 4.2453637 -0.63602364 2.6064515 0.0032471418 -11.1634655 4.075088 -2.719446 0.5941683 -1.8488249 4.9205966 -0.2993988 2.5810444 0.11445391 -6.3358765 3.2711198 -8.62612 -2.9524639 -2.6796875 1.7734232 0.07207761 2.7481885 0.79491544 0.825736 0.6984849 -5.607718 1.4508553 0.9275663 5.439519 -3.7116485 -4.765445 -11.183456 -4.235571 -0.4440893 -6.3143253 -0.31008282 -2.3830614 -1.1585996 -0.99094754 3.0407815 -4.4974036 0.4994887 6.3026905 1.9808387 -2.240796 3.2363155 2.2565992 1.6404643 6.793746 -6.871114 -2.2480578 -2.7684748 -6.5602145 -6.9363256 -4.346008 0.8443973 -1.7643621 0.64758044 5.1562147 -0.46241343 5.5249915 -3.1351585 -2.0915391 -0.80659086 -0.22864932 6.4209013 5.4037113 5.1262736 -1.6600534 1.6756139 1.2440628 -3.4730556 -12.419034 2.3647811 -4.3902125 0.15014902 5.9754667 -4.823933 -8.0137005 -0.23810944 12.451567 7.50068 4.8472123 0.96606153 11.86156 4.6569614 -1.623823 -11.637061 5.1297703 -0.49114028 3.269311 7.9362206	Aplysinoplide C is a sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesterterpenoid, a primary alcohol, a tertiary alcohol and a butenolide.
180632	-2.8123758 1.9012492 -0.69434696 -1.244258 -0.2839267 -5.741392 -4.77659 0.8548108 -1.8512654 3.2080154 6.0471377 -5.064728 0.8877125 8.270746 4.9215074 -2.0226204 2.9470882 -0.99335337 -8.238167 5.021009 -4.1854863 -1.3771558 -0.40270883 -5.2905803 -1.4944923 -2.1624384 -0.74892294 6.523397 -4.0848455 -0.3454646 -0.43633363 -1.1080111 0.8043797 3.3929365 1.1886396 3.3343737 -0.30828872 4.1109543 -0.5066018 -1.5362102 -0.30235252 0.2478677 1.2665792 -1.32598 -0.24491581 -4.483489 4.852092 -4.2568636 -0.7202027 5.1250772 3.9826386 0.06391555 4.8240714 4.2579536 -0.53695136 2.429567 -4.551099 0.027690917 -2.576335 -1.3233243 -1.0732363 -1.2293707 -3.1602824 4.228707 -1.1949904 -0.3376607 0.6469534 -1.4689974 2.9307952 1.3268049 2.4139507 -0.5813612 0.12686527 1.6575258 -1.9003285 -1.8649944 -6.6666102 7.9257684 5.789202 6.2534842 0.31759933 -2.7420232 0.0025993288 1.162378 0.6350366 -0.95951784 -3.4294598 -0.91471136 6.907449 -1.3952897 -1.9229923 -1.314812 -0.24259678 1.1163737 2.1631913 0.187557 3.7258549 -2.129458 -1.9132054 1.2968812 -1.5290416 -2.2779937 -5.670529 -1.1410738 0.55531096 2.31105 -0.3291556 -5.221546 2.809598 1.295437 -5.000566 -1.6152983 -3.2426028 -1.6765965 2.0141869 -1.254858 0.8383366 0.7656225 0.62028366 5.2104483 3.9087026 0.48811746 -3.0671551 -3.0371962 5.453118 -5.801368 4.1009846 1.5611582 -2.1761105 0.80474675 2.3719943 -2.0983682 -4.7088103 2.525702 4.378413 1.6644986 1.4093702 -2.6860712 3.3565502 3.748531 -4.920369 -0.5799758 -0.8531834 1.273901 8.078799 -4.871624 -2.2468667 1.9969314 -3.9815738 2.2567248 4.4594173 -3.0627213 -5.2504163 0.89856845 0.18635948 2.5364578 2.5770981 1.5507514 3.9724839 -3.1391215 -3.1408527 1.1088034 -2.8254173 0.016846517 4.6817355 -1.4608097 4.896637 2.9002142 -2.1975663 -1.3886815 2.7590797 1.4620419 3.0281675 -1.973008 1.5361363 -0.35414582 5.8004146 2.6580331 -3.2002025 -0.23744944 2.9060068 2.5538144 -2.9013894 -1.0526491 5.0584946 -0.13169932 -4.2589073 0.9308289 1.0623982 1.4547782 3.9735267 0.8271524 2.0052435 0.5673383 -1.9796844 -0.27856305 3.9200923 -0.5888325 1.0725915 -0.5658585 -0.97875345 -5.647043 4.4968514 2.9550405 0.14093024 0.41609326 -1.5074155 -1.0456601 2.5817883 3.731847 -3.3335612 3.262089 -0.41233948 -1.310098 3.583967 0.053066865 -0.66681385 -0.19436854 0.32013506 -1.6471485 0.4022132 -2.0433192 -4.950589 2.0929687 -5.531147 -1.3501396 2.9756107 0.92662287 0.49929497 -0.8810526 0.9457952 5.9965153 2.018426 -2.1736298 -0.35908657 0.30118984 1.5055313 0.3537526 -2.8532064 -1.4493525 0.572054 -2.3203325 0.7821437 -1.65267 -0.4356101 -0.04203801 3.502223 -2.3586535 -2.8464851 1.3204685 -0.7236003 4.3630657 3.505383 -0.71894294 -2.4183717 -1.6505145 1.8110023 -5.131547 0.120680794 -3.1953213 -0.18515602 -2.794159 -2.0274892 0.39228082 -4.1257515 -1.5842236 -0.23488453 1.7301977 0.29162565 4.1077776 -0.3788979 -3.0403144 0.33285534 6.477218 6.910951 -1.9368966 2.707438 3.5254993 3.9721076 -2.4537404 -8.0209 -4.297292 -6.1802797 5.424708 6.0583177 -4.1716356 3.8233495 -1.536634 6.2651196 1.0266296 3.6172354 -0.41797966 7.0732713 -1.0666759 1.5378767 -1.3655945 -0.54333055 -0.7139524 2.4469638 4.1899495	Eugenol sulfate is a phenylpropanoid that is eugenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a monomethoxybenzene and a phenylpropanoid. It derives from a eugenol. It is a conjugate acid of a eugenol sulfate(1-).
439193	-1.4374859 6.573245 3.9174402 0.4244218 0.8858209 -17.233475 1.5534585 -0.8578303 10.702007 3.0443606 -1.4710854 -5.0317535 -7.988377 6.8271456 3.8830383 -1.3760723 4.33039 -6.55914 -20.563519 9.076386 -4.3029375 -12.541453 -8.776035 -4.339678 -8.220132 2.6491082 1.5448529 4.2589564 1.7237074 -4.840096 1.367829 -0.6607525 3.2377489 7.3009424 14.560017 0.091272965 -3.840092 7.671244 2.1205711 0.08845439 -10.234194 2.5234985 -1.4097989 1.4761301 -2.6171482 0.8399503 -0.31240767 5.1206374 -0.86525583 17.130165 5.4702725 -2.067902 7.735358 -0.13341254 12.233904 0.7751868 -3.2735438 7.3361526 -2.4381719 -1.3316545 3.473248 -6.4349594 0.569746 4.4495955 -4.510977 -0.6451804 2.7096288 3.9366863 -1.8923613 -7.2836633 1.2831291 4.121378 -6.485106 3.9771228 1.2933872 -4.8644834 -12.36065 9.740384 -1.8004444 1.3637407 -5.9911947 -6.51747 -3.9001155 1.8533571 3.3445852 -0.9163459 8.311898 2.0483537 5.6208835 -3.3015268 -0.5849832 -1.3800513 -0.14386643 1.7876015 -0.33531216 -3.903972 7.4713297 3.097991 -0.16141176 -2.9865088 7.0086927 -0.2802006 -11.253563 -0.23803946 8.493072 3.6431854 0.37788266 2.8496912 1.9986479 2.4855456 -5.6357207 4.9028273 4.486587 -2.5732243 11.979339 -8.028173 -3.7825074 3.5845575 8.819235 6.110908 8.100464 1.9373224 -10.350738 -3.3796158 3.7128315 -15.548106 11.785038 6.478712 -10.620242 6.7340317 -0.5926229 3.5804396 -8.466797 11.338956 18.215624 3.8320508 5.391225 -2.3550231 11.625655 10.810101 -6.3723984 0.8350409 3.8618982 2.678613 18.176285 -4.7064443 -7.28324 12.334851 -10.280868 2.1327953 8.703411 2.8027415 -8.077881 2.8117614 -0.60600805 5.7890415 14.796816 7.421427 15.313517 -4.042283 -14.028403 1.5736194 -6.207472 -0.9722417 4.66756 -1.9992158 23.590239 5.584299 -7.0584645 -0.14801425 6.646129 9.03724 6.680348 -2.5363872 -2.1207194 1.9403056 9.805957 9.034957 -1.9922568 0.2594002 -9.099349 1.5498705 -8.710959 -0.35608757 1.3199137 -3.4308257 3.8826811 -7.6151414 1.7395059 -1.7238688 5.902849 4.4769707 1.7484324 5.302132 0.7221008 7.005145 1.1046791 1.3642669 1.4972541 1.16759 0.96072 -0.87185854 4.4540524 9.887479 4.4425874 -0.96285516 -2.5998867 0.07292616 -0.025442723 6.6830163 2.5356472 -1.2734144 -6.864937 -2.8698628 -4.678679 6.709279 -1.8694532 0.87652063 4.476974 -6.3915105 -1.9369222 -2.265652 -0.049320772 7.927948 -2.702282 -8.650939 -8.032917 1.146948 4.5642705 2.1348348 1.1382021 1.674978 2.8899558 2.6329987 -2.9152212 0.38795137 9.899615 -0.0683036 -10.500328 -4.984873 -4.1482663 -2.8804564 -1.9620059 -0.4558124 7.7063007 2.3104453 0.8035198 -5.95472 -1.6236228 -1.8526735 2.5409093 3.0066757 -5.654485 5.097193 6.671944 7.970671 -0.2638049 -12.345539 -6.3951206 3.2048857 -6.69077 -4.462781 2.3695674 0.264062 1.3505148 -3.4132788 6.7396603 2.9126477 6.6756606 -0.4824998 0.38535154 1.3886657 0.288988 0.17637779 12.398621 13.051079 -0.32364333 -5.665945 5.762554 5.074441 1.5690957 -3.363326 1.101038 -0.8006109 7.9421678 -7.1391478 -5.016153 -4.3313975 9.742974 3.6299512 2.4351676 -4.5761003 14.725154 -0.68930113 3.5771785 -11.207775 -1.2378445 -3.274611 6.4018884 3.5071743	Isomaltose is a glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->6)-linkage. It has a role as a metabolite, a human metabolite and a mouse metabolite.
70678704	5.11192 10.150116 5.364662 -8.114513 1.0020459 -10.750415 -3.8999062 7.503858 -3.6387894 4.610236 11.543997 -8.361703 1.6873057 -4.4071145 -3.0023582 -6.208425 -1.9442879 5.640188 -11.885452 1.1365628 -10.345309 -6.5389867 -2.4045024 -12.398247 -5.058896 6.068219 0.6973683 8.910417 -7.0963893 -9.595907 -0.516521 -8.332426 -3.4094243 7.478834 9.47824 5.7291317 -3.196666 14.065469 -0.25350192 8.486881 -5.873618 -7.545295 -1.8963094 -6.7024207 -11.78744 1.339539 0.14869966 3.8832061 -2.8636293 6.0928955 13.571552 3.076897 7.0276804 6.834227 8.338293 -7.0199223 3.1116073 -3.1172056 -4.7656965 -3.3344843 -0.8004406 -11.00308 3.3990996 13.089034 2.4441776 2.722934 3.3981025 -3.3709583 8.386206 -0.14093333 0.14358439 2.6172485 -9.103923 4.694207 -4.794413 0.6467022 -6.8769765 5.8977957 1.293026 5.4596295 -6.994622 -4.66812 -1.3576269 5.93581 2.6038234 -1.6679714 6.482411 8.725572 11.8687725 -4.5346375 1.5972887 5.7424197 4.3021617 -0.31548417 -3.9154334 1.7315497 7.08704 -2.119497 6.350889 4.651397 7.6390467 4.971408 -6.5806794 -2.5863528 -11.291666 1.1320039 2.4200687 -3.541869 1.6061914 11.21189 -5.3253355 -0.2502261 -9.838679 -0.15612596 4.8654537 2.516412 -2.4974184 1.8821434 8.744989 6.534649 13.934344 1.1103376 -10.488551 -2.4761467 5.4452896 -17.113668 12.965732 15.342037 3.3956854 8.696829 12.819276 -4.2206273 -8.170524 7.812608 10.730057 -0.063014 5.025127 3.0647511 17.597979 2.201912 -5.406552 -1.2468888 -1.1699264 7.1874156 15.646661 -16.988352 -1.4040375 14.520422 -8.715834 2.9700296 4.3239045 3.7124665 -11.412814 -0.14188427 -2.8760862 4.057863 9.8952875 13.678839 16.910563 -2.4923677 -14.416749 2.8973753 -7.79444 -9.526882 8.083615 -5.1893682 11.347801 8.7708 -11.527141 9.007205 7.307068 11.983074 -0.56758016 -0.15554728 -2.8603137 -2.763501 18.37889 7.6306143 -8.326548 -15.16509 3.6494982 2.3421435 -7.129418 2.1756115 6.7276597 3.244361 -2.4105859 2.4673579 5.744043 8.43039 4.544372 18.055202 -0.36130726 -1.5357288 -4.0724916 0.10006097 3.5048792 6.8369055 2.0282342 1.2753589 -11.967694 -1.8572067 4.8154035 8.120015 2.5121477 -3.350218 2.5136464 1.5608226 2.0526066 6.3456116 -5.4041233 -3.2237265 3.0453858 -7.208612 -0.7671974 1.3552381 -7.3471074 -1.9798044 13.577905 -1.0287874 -3.5753365 6.773398 -7.44205 6.450885 -20.071905 0.28444335 -5.6786914 1.0320863 -7.9406834 6.425114 1.8590757 6.508772 -7.1256485 -8.150164 4.4420834 0.6930295 15.493259 -1.5717851 -5.239049 0.53902525 2.9815078 -0.1801514 2.9452102 -5.224038 6.110496 -0.61582345 1.0868472 0.08741049 -3.97106 7.6657457 7.592418 0.7129065 -0.72846144 0.23990467 1.5907215 -1.1596935 6.7323565 -11.557721 -3.5280716 -3.4965744 4.6596007 -6.4380627 1.8348963 -5.9827185 9.150706 -0.29637685 0.3839185 -4.0166683 10.389535 -5.5984573 -4.5737014 -1.0925739 6.063773 2.3492362 7.8406477 12.291984 -2.4832156 -8.587671 5.3312974 -2.209763 -2.4589508 -2.819805 -6.9743667 -2.1077633 11.9032545 2.7608478 2.7776163 -4.838767 6.9048557 2.515311 14.57251 3.3471482 9.470233 -4.8631005 5.4176764 -9.61467 0.17288056 0.4267561 6.4647994 7.5498657	1,2-dioctanoyl-sn-glycero-3-phosphoserine(1-) is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phosphoserine.
73264	-13.025945 19.395754 -21.496283 -9.518286 10.653958 -35.91188 -30.275333 10.107711 -8.64234 15.215547 34.54121 -33.76856 -3.785202 29.915583 28.873512 -10.7603 8.00444 -2.7644806 -52.988747 19.880571 -29.83703 -13.551588 6.147458 -18.863775 0.04345204 -7.0572658 -1.8424927 23.35405 -20.830402 -17.00318 -12.163725 3.0878682 9.069481 29.579645 -3.1634798 26.510418 0.8441371 15.580523 6.86125 -8.142497 -8.458819 4.271478 -0.83411527 -5.1824274 -12.117846 -7.763019 38.16718 -24.439692 -11.147349 31.563416 18.99888 14.178942 24.328247 18.394135 1.4503058 14.295095 -30.79459 0.25302052 -23.881142 -9.422663 15.470931 -1.4464974 2.0750782 -0.93134046 -19.728657 2.6439114 6.2368293 13.825679 -6.067167 15.2350235 16.467098 -5.422944 -11.9655075 2.3076143 -15.341967 -6.686769 -24.090786 29.274391 41.532673 40.738853 12.232751 -22.461502 -2.3260102 11.954151 -9.718316 -3.9859085 -13.750175 3.0957077 30.408596 -7.8907995 -5.6982894 -25.928272 -16.627937 9.037929 8.447005 10.726179 19.829315 -11.135798 -21.570889 15.883456 -19.955431 -10.080583 -34.034237 1.4022709 18.072277 -4.3959217 -5.987088 -14.06167 8.93179 8.691755 -46.391193 -2.9371083 -8.805764 -18.606411 24.080069 -11.437043 14.689928 12.323969 -5.0826044 41.90536 21.888393 -12.70626 -27.370865 -26.777308 40.299686 -9.247176 36.25247 11.782346 -7.554047 16.9764 17.488453 -4.565333 -23.412197 15.963177 22.385176 2.8309329 0.4334859 -33.031033 11.888153 24.531897 -20.89036 -15.264032 -1.9222628 8.899152 41.741455 -13.026515 -24.72551 16.235416 -28.881523 -3.0027616 42.12397 -26.093504 -26.53918 -2.9039135 -8.271678 -0.054414883 19.899527 -2.8969386 1.042728 -18.626558 2.1453059 -5.429408 -32.2035 4.789566 25.723885 -16.361599 37.258884 9.551893 -14.576019 -21.27961 8.292391 -6.136813 30.831692 -9.782944 11.097114 -0.75733745 27.220379 8.306651 -16.910294 0.78522706 17.222565 12.000488 -13.996396 -5.430475 17.943466 10.067443 -19.087181 15.913118 1.0579789 -2.0155149 38.59889 2.4794893 6.0581884 2.4284272 -19.977232 -13.832857 12.435786 -6.4319744 -4.7537174 -16.613764 2.8220563 -53.347084 20.302528 18.401827 4.097309 17.183197 -4.472845 -3.5569422 32.75288 19.872963 -21.37042 37.907043 8.172983 20.537434 21.342403 13.514161 -1.3106377 10.30985 -18.34426 -12.164711 -1.2657633 -43.58693 -28.455557 -4.9019446 -18.030355 -8.513239 31.25264 -15.3866825 22.275059 -10.045614 1.9625055 42.786236 6.1349573 -7.3383913 -10.370781 8.864713 0.8791995 3.3004878 -0.19231881 -2.4687264 6.10482 -28.574425 -12.278238 3.0495903 -9.532502 -0.89061415 31.292536 -9.751562 -10.865686 9.218604 0.7319403 27.38264 27.6149 1.003335 -31.41337 -2.3969345 13.87014 -15.607327 8.499313 -21.013346 4.3781967 -16.736721 -10.465555 21.339172 -26.15748 -7.020157 -6.537169 17.252432 2.50984 25.705769 9.488338 -9.068111 4.53686 45.494484 47.359608 -22.191343 17.26374 13.603007 18.10436 -5.561749 -34.107986 -31.123407 -11.0718155 32.86247 37.857845 -22.859505 28.086359 -7.3043556 25.913374 -6.8045707 15.7890835 -11.863631 28.312426 -14.035037 3.6273823 -12.859898 3.5136585 14.566021 13.943304 8.753488	Reactive red 120 is a bis(azo) compound that consists of a benzene core having two (4-amino-6-chloro-1,3,5-triazin-2-yl)amino groups attached at positions 1 and 4 and which in turn have 5-hydroxy-6-[(2-sulfophenyl)diazenyl]-2,7-disulfonaphthalen-4-yl groups attached to their 4-amino functions. It has a role as a dye. It is a bis(azo) compound, a member of azobenzenes, a chloro-1,3,5-triazine, a diamino-1,3,5-triazine and a naphthalenesulfonic acid.
56927842	-0.017057404 10.351663 0.011939762 -4.0834007 2.5697997 -15.333295 -7.9591265 8.22527 4.3763514 6.036183 5.6287394 -11.92328 -4.1761413 9.195652 5.1425037 -3.263386 3.4835336 -1.6300095 -17.820238 5.452265 -8.7404375 -7.4424973 -10.405828 -7.094487 -4.460362 1.9702655 -1.9039041 8.712827 -0.0723428 -10.591089 0.9833604 -1.5048399 4.1412683 4.8795342 8.520549 1.960972 1.6168115 7.2965426 3.9453452 -0.2943219 -7.699335 2.2823403 -0.2851103 -3.1547139 -6.320988 -0.9705843 4.4424763 0.30380908 -1.3566576 7.7928343 10.037442 -1.8364342 6.3997326 6.0467634 5.8429523 -2.3950799 -2.5391545 -5.20214 -4.73217 -3.154981 1.1717232 -4.6419935 1.9399137 1.2910385 -5.43323 0.52171427 1.4825729 2.0777466 -0.11016965 2.672442 1.1203943 1.8806592 -7.6380525 0.52668846 -3.7995949 -0.8949599 -9.418431 7.167413 4.5724115 6.361425 -1.1844496 -7.0860715 1.4882188 5.01051 -0.2442459 -0.5765945 5.8655715 1.2389243 6.1178493 -6.0608807 -2.5629106 -4.4248166 1.2643656 0.16960777 -1.7231925 -0.8753795 4.0558534 -0.6303295 -5.231171 -2.4781563 -0.08082703 -2.284751 -9.490627 -0.58000815 5.1112843 -0.61907816 2.7529144 -2.9625766 2.0626779 7.0071664 -4.663958 -1.1122458 -4.6708493 -4.06863 11.9263525 -4.08224 4.2117496 3.102289 9.402955 8.692512 8.70052 -3.6869843 -12.552803 -1.6663615 9.183037 -9.550904 16.167767 7.437893 -2.4282782 6.859283 5.3609304 2.7429202 -11.695172 9.542076 15.832202 3.9625254 0.64023215 -4.3858514 11.231761 11.010141 -0.59546053 -3.042087 3.5613692 7.6076217 14.196501 -7.8277664 -4.2525206 10.985455 -12.443225 2.0401828 10.897675 -2.2487154 -16.228529 0.3355239 -2.2682304 1.0087687 12.013201 5.679235 9.496175 -7.855203 -6.077952 -1.1796213 -8.931596 -5.755533 4.744397 -9.504234 19.914932 5.8498077 -5.5812306 -2.2267003 1.5201956 -2.5951648 10.527795 -3.7004344 3.736697 -2.2777927 4.8086886 1.3835335 0.5982213 0.2975155 3.2064564 -0.43212503 -3.8730245 -4.493773 8.212523 -2.414585 -5.7725277 -0.04140012 -1.0069779 -1.7314125 13.730932 -0.4182927 -1.2866567 -0.37795052 -7.2936883 0.5594837 -0.33082265 -2.0833683 -0.062175475 -2.5854812 -0.08928278 -7.842667 4.2668204 9.146621 1.5838182 1.583878 3.345988 -5.58227 8.2117 6.787005 0.6105112 6.5893455 1.2995955 5.35719 2.9193206 6.936551 -0.39861044 4.032587 1.1290461 -4.554389 2.4508429 -13.424761 -8.403892 1.1374099 -9.589885 -4.3221445 1.4880924 -4.1127186 2.867006 -4.8525715 0.2980277 8.49451 -0.61917084 -2.2987902 -1.563689 2.2293618 6.439542 -0.86119294 -0.3084454 -3.1652699 1.0736891 -7.0952644 -6.8251424 0.6853876 2.6255612 -2.521465 4.2639055 -1.5184536 -4.1253204 -1.8534777 7.4248934 7.820657 3.6685495 0.42087638 -1.6284101 6.566026 2.0336964 -11.234542 -2.8582983 -6.9412556 -3.6894631 -5.0362644 -1.8788877 4.388718 -3.6752722 -1.4993688 -0.49724084 2.9511971 1.9333566 1.9371113 0.6363665 2.532253 5.855642 6.010049 14.821307 -1.0206194 4.696826 -1.0411934 -1.8173378 2.2323947 -2.5040996 -5.7739806 -0.7149291 1.631175 5.139227 -7.8999014 0.37223452 -5.219681 4.6556215 -3.8444161 6.5252895 1.4974899 9.593877 -4.234313 1.7225741 -8.6305485 1.4041886 0.50339377 0.98656213 5.0466256	Aminodeoxyfutalosinate is a 5-oxo monocarboxylic acid anion that is the conjugate base of aminodeoxyfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an aminodeoxyfutalosine.
50986246	-0.21485312 2.4870949 0.5634345 -1.7526802 -3.003324 -4.7705045 -0.15061896 1.2685785 -1.2062674 1.4395528 1.2298424 -3.529387 0.7170362 -1.7248983 -0.9320649 -0.96060944 0.45480517 -0.2915573 -4.730537 2.1603668 -2.3221066 -4.6960816 -1.2267011 -4.490727 -2.0142171 0.8910235 1.8707626 3.2658708 -1.7693064 -3.777307 -1.0357358 -2.2803147 0.019007437 3.0896096 1.8734885 3.8672588 -1.0030692 3.1350539 0.040879995 5.132355 -2.184867 1.0790749 -0.13735995 -0.5072434 -2.9853847 1.0131749 0.36112267 0.8359949 -1.618402 2.1855316 3.8438828 1.1192762 0.518392 2.111986 2.59726 0.80136955 1.1859658 0.1573712 0.6359301 -0.99541533 -0.26539487 -2.9831245 1.1384636 2.843205 -2.877047 1.5855912 2.6294131 1.3966862 0.6885841 1.1719228 2.0227132 3.6202824 -3.6039252 -0.24404967 -1.3495963 -2.0064912 -3.4966226 0.080365986 0.9371445 3.1111286 -2.6398885 -2.81236 -0.8557577 2.5149765 2.4449313 -3.0789826 -0.7152438 1.6966901 2.2771323 -0.17362267 -0.615191 -0.28762025 0.7378826 3.1427586 -0.7163416 1.8141239 1.595282 -1.6974134 -2.4641025 -0.7097429 1.9853472 -0.7257602 -2.68706 -2.563491 -0.9188967 -1.8586023 -3.0932546 0.40568516 -0.4825121 2.667505 0.077381104 -2.3679302 -3.6068077 0.02172473 0.9872954 -0.2956944 0.7725015 3.0437431 0.75883436 2.4019191 0.348319 0.16333921 -1.8813972 -1.2943383 -0.10725418 -2.154179 4.6931357 4.4362073 -1.0405794 1.158292 3.3225543 0.45223406 -4.475813 2.472113 3.3316014 0.13635814 -0.67533326 0.6370027 6.6655 0.6801712 -1.0318174 -0.3587921 -1.907583 3.01968 4.1907773 -5.9471254 -1.5794892 1.7667323 0.09052476 0.89893293 -0.014424816 -0.6027263 -3.4263175 0.40014058 1.3741992 0.7607086 4.321987 1.7829762 3.419321 -1.3822973 -4.8015113 1.2183312 -0.04093007 -2.9214985 -0.24806623 -2.308913 5.169448 2.5902927 -2.9748719 0.5055531 -0.8086757 2.8994823 2.132653 0.5190727 -0.76002306 -0.3869843 4.78422 4.787321 -2.4128582 -4.354695 2.0316613 -1.5176146 -4.27757 1.304897 1.4952756 0.7737068 -3.0710845 1.0691726 1.1101414 1.313503 2.8101575 3.5787823 2.448125 -1.7213862 -0.54208016 0.59614086 3.446968 1.8409303 0.44720042 -0.8584847 -3.786695 0.030139983 0.93799585 2.6539862 -0.6515192 -1.2609148 2.2104487 0.83510494 2.351045 2.0081332 1.8951049 -0.4646538 0.83287865 -0.63154984 2.7394204 0.8597326 -3.1936007 -1.5751201 3.2619338 -0.10830712 -0.43607944 3.0072765 -2.6048698 2.4735565 -5.14727 0.9730384 -1.1453874 3.1549063 -2.5641189 1.8375587 1.6298922 2.6206865 -3.1525478 -1.4667463 1.5514747 -0.26867104 1.7036772 -1.3588899 -2.809315 -1.5110998 0.05754675 1.4666221 -0.21648987 0.06334895 1.399453 -2.872617 -1.1514282 -0.02538757 -2.3566701 -0.36432967 4.0593753 1.0943267 -1.4325976 1.3953562 -0.92611533 -0.6122891 2.281769 -1.0378556 0.5685283 -0.319553 0.49229416 -4.2389965 -0.63451934 -1.1962018 -0.54416496 1.1085463 2.1059585 -0.06894928 1.7939712 -2.916042 -0.5642251 0.38921386 0.8392532 2.4642653 3.0030155 0.6829208 -1.3919386 -1.7279197 -1.2976785 -0.5420197 -2.4767175 1.1378269 1.0231007 -0.2540821 1.7140987 -0.80280083 0.45312282 0.84299904 1.6612434 0.122249424 4.8958178 -0.99921644 2.3389204 -2.9051485 -0.8019162 -3.439518 0.54366356 -0.36675686 2.987083 2.3950799	2,4-didehydro-3-deoxy-L-rhamnonic acid is a ketoaldonic acid that is rhamnonic acid which is lacking the 3-hydroxy group, while those at positions 2 and 4 have been oxidised to the corresponding ketones. It has a role as a bacterial metabolite. It is a hexonic acid and a ketoaldonic acid. It derives from a rhamnonic acid. It is a conjugate acid of a 2,4-didehydro-3-deoxy-L-rhamnonate.
121596239	-2.045356 1.6345878 0.6644208 -4.504427 -0.39931878 -5.7146225 -2.5859375 3.0223918 -0.24659309 0.92680883 3.5289392 -4.3577332 0.52880687 2.373689 0.08984554 -3.185867 -0.47054383 -0.30315953 -4.6432614 2.6639235 -4.860631 -2.4561715 -4.43412 -3.1671975 -1.6521788 0.32968327 1.5716937 3.0913303 -1.5867131 -5.4277115 0.7031725 -3.211035 1.5064346 1.513127 1.6892903 1.1895283 2.393382 1.5343034 1.2082818 3.017241 -1.7403363 0.047744453 0.17494246 -0.3687417 -4.1154323 0.47434384 1.827006 0.19469842 -0.29796615 1.7893312 4.463785 -0.80514103 2.3010452 3.1577258 2.5617695 -0.84488934 1.1291677 -1.1130344 -3.3198287 -1.2618173 0.2687895 -1.6238415 2.56176 1.7324951 -3.2976048 2.5546541 1.6956383 -0.24439576 1.0382223 0.74641794 -0.07123493 1.676782 -4.366417 -1.0380256 -3.6024215 0.5346627 -4.1489415 -0.2662096 1.3058975 3.40734 -2.4731793 -2.0488977 -0.47429255 2.4444497 1.4396467 -1.2648423 2.5527167 2.0267138 2.443218 -0.28736567 -2.4975135 -0.30006242 0.29836315 1.074846 -1.6146892 1.3879889 0.80615187 0.8026066 -3.161813 -0.64132804 0.8981098 0.029908784 -3.2686272 -2.263698 -0.60020083 -1.771768 0.38452196 -1.7839205 -0.9970966 3.9312491 -1.4941617 -3.0573587 -3.3084905 -0.89349806 3.297372 -2.03857 2.8809185 2.8858333 3.812695 3.3593132 2.3577616 -1.3203654 -2.3337595 0.8650938 3.2311618 -4.332476 6.8309813 6.0139894 1.4659047 1.605375 4.10924 1.9595106 -6.203102 4.457563 5.280639 1.3921026 0.10014614 -2.0100324 7.834347 2.564855 0.54226804 -0.71359235 1.5536366 4.004384 6.0860424 -6.891311 0.12712263 3.4238737 -4.342077 0.035452668 2.6644077 -0.469119 -7.0887313 0.0693834 -0.34702632 -1.1885697 3.884097 2.0033133 4.4618273 -2.4086988 -4.9578776 1.11283 -4.3189025 -4.2986083 1.131571 -6.5636635 7.3487267 2.6987379 -3.741166 0.31219703 -0.33820337 1.6526632 4.072684 0.4502437 0.7041882 -3.479095 4.968999 4.610287 -2.8474793 -4.595095 4.079724 -0.710847 -2.1783087 0.5304203 4.184152 -1.6073718 -3.938161 3.0247297 -0.15790519 1.9403471 7.625042 2.4525108 0.43844235 -2.0878916 -1.5821784 -0.18836266 -0.28734598 -0.33552256 0.5967825 -0.77205616 0.008611232 -3.2686217 0.64262545 2.3168952 -1.4559908 1.3964409 3.7774942 0.41305655 3.9015374 3.122525 1.1037098 0.5747891 0.9524914 2.779799 1.4949883 3.0021358 -2.9771645 0.8840676 -0.12801974 0.68568486 1.7549602 -2.6569972 -4.8260317 -0.21915868 -4.883385 0.53458005 0.8115388 -0.7939001 -2.2728257 0.098068625 -1.301528 2.6209717 -2.702091 -1.8767807 2.1040232 1.2441399 1.28777 -0.098955974 -0.7166308 1.5849909 2.786452 -1.3504717 -2.8697755 -1.6170341 2.4898543 -1.9039376 1.631079 1.0613652 -3.8050506 0.24887475 3.9674067 4.130196 2.2035098 1.3737245 -3.0941644 0.8247678 3.3969147 -3.5816083 0.61553025 -2.4588866 0.7808936 -2.6111877 -1.7046895 0.5043444 -1.7492061 0.5795907 -0.6728215 2.451645 3.3442028 -0.25135636 -0.09650402 -0.53583604 3.114395 5.6429677 6.2520976 -3.070739 1.9106867 1.0602349 -3.5292206 -0.3673838 -3.023112 -0.10726383 -2.4776835 2.6000378 4.2425356 -2.03083 0.82165974 -0.61292374 1.3492119 -0.8456943 7.0365624 0.53788793 4.0955477 -4.0239615 -0.9847438 -3.9863544 -1.167857 0.91162705 2.8418694 0.89838713	N-acetyl-3-methyl-L-histidinate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-3-methyl-L-histidine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a conjugate base of a N-acetyl-3-methyl-L-histidine.
441381	-4.3949995 9.147821 2.5901818 -2.412887 1.0164416 -24.198801 -5.024399 2.648968 9.269417 4.2914677 5.7007747 -13.354658 -8.168727 17.783062 10.537661 -2.8696854 9.432077 -6.1210103 -30.854767 13.464944 -8.084381 -15.980442 -7.3464766 -10.260472 -4.8853836 2.097404 -0.10801483 11.207587 -1.1420954 -6.1974225 1.3347489 -1.9092736 8.129028 10.136713 14.446433 3.4236534 -2.6404896 8.712047 3.7229314 -2.0255916 -10.689419 3.205036 -3.0010216 -5.6410055 0.13978574 -1.5624107 7.802148 1.3115588 1.1762971 22.994957 11.337997 -2.21533 9.985167 3.66825 9.766211 2.1024516 -9.485788 1.5429853 -6.0920587 -2.3613293 -0.64894414 -8.283535 -1.8312972 4.115141 -4.2300677 -0.8349515 3.3997018 6.3249474 -3.4726534 -2.6546988 3.9890995 2.6539001 -6.118279 4.7051845 -1.7559059 -8.721061 -18.566551 19.88823 6.254761 7.645492 -4.0577292 -10.992021 -3.040697 1.377098 3.907112 -1.770373 7.6483316 -0.50062543 14.236068 -7.6157093 -1.1396003 -8.696568 -1.6423424 0.5682695 1.905426 -3.5293274 7.4279017 4.3979445 -5.2792025 -2.5313387 5.4740863 -7.509263 -17.66737 -1.8953598 13.846374 5.23452 0.089184925 -0.8949233 4.6308646 0.4888015 -10.218612 3.5831187 2.7274535 -3.3743 19.69437 -12.2870455 -2.719197 1.5953772 11.430058 13.345546 11.913368 2.5775373 -14.949391 -6.15974 11.453449 -20.494682 15.475385 12.0462 -15.03473 7.5859227 2.0460293 5.5069175 -15.098372 11.423427 27.132248 9.285363 3.3487124 -6.9715185 13.835009 17.77974 -9.008845 -2.504855 2.9837635 8.83861 27.945917 -9.741811 -7.389982 12.502781 -16.571318 2.1368945 17.526628 -1.1985909 -21.998718 4.9232626 -5.3884935 7.1550255 19.411356 7.7004538 13.715186 -12.145684 -15.387886 1.8652179 -7.4682417 -4.6342254 14.376164 -5.066717 33.154095 9.595717 -8.751823 -4.8465605 5.177073 10.528069 13.116453 -5.5372453 -0.030852422 0.5078356 13.484002 8.93197 -5.9091616 3.8147154 -4.1764774 -0.7917268 -16.676146 -3.3703215 4.3925877 -5.3977213 -1.7650442 -4.2144523 1.6959624 0.0859966 11.011782 2.5064757 1.0659692 6.0346575 -7.6454935 5.6008635 4.291963 -0.6121322 -0.8840718 -0.7500291 3.5035162 -9.646461 5.7427726 12.695468 3.7896566 -1.4625888 -3.9466763 -2.0263956 5.1189327 8.698025 -0.07198207 5.153335 -5.9646845 -2.3917336 -0.5119121 8.385065 -2.2217631 6.174914 2.524334 -10.16762 -0.13063268 -11.751911 -5.7912617 4.261988 -8.0203495 -9.548533 0.39903322 -2.6805236 6.064154 -2.7961957 4.924354 10.763896 5.452935 0.88013685 -7.3941936 -0.8482505 7.0794334 1.5101825 -10.143412 -6.9223304 -3.1523483 -10.177041 -7.6691856 -0.87205845 9.16547 0.25080988 4.423265 -5.7335215 -5.1171813 0.23670739 3.982704 9.279799 -1.2870136 5.2167807 2.6886923 6.619804 3.5250914 -17.34233 -4.9820533 -4.472461 -6.661804 -8.946619 -2.0908825 5.6293583 -7.165354 -3.502154 4.3618712 3.5517492 7.396984 5.352356 4.823888 -1.9069722 -0.4155265 10.967339 22.151651 10.657423 4.5101 0.16888475 7.1667275 3.314202 -7.505677 -10.053604 -3.905755 6.03075 12.703493 -11.003613 -1.9766848 -4.532722 17.17354 5.3531876 2.2460043 -3.2252975 21.110727 -3.0145445 6.346634 -14.676979 1.6330266 -5.5919733 8.200853 7.201977	7-O-(beta-D-glucosyl)isovitexin is a C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a dihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from an isovitexin.
90658305	13.682456 23.412216 4.096486 -9.471721 2.3079245 -29.43272 -9.899334 14.307281 8.136624 21.74752 21.168114 -17.975224 -3.6736517 17.970901 8.278356 -8.797225 13.540931 -4.6219697 -36.05467 17.76975 -28.669043 -25.410906 -27.90286 -15.814399 -25.46351 10.289769 5.4806943 30.610968 -8.530581 -20.282074 -0.36811745 0.77448916 0.5504481 19.983904 28.064629 6.666353 2.228114 20.83205 -6.846572 5.4419937 -18.763515 1.8122188 8.311397 -7.2771864 -16.851986 -2.676011 12.224987 -2.7258239 -6.546873 11.955126 26.635874 -5.754166 18.841055 7.3643055 20.903522 1.3813758 4.8560057 4.603387 -10.220909 -11.101089 12.671512 -18.317162 5.1332726 20.756905 -7.171449 -3.5669138 9.978082 5.706338 7.0139832 -1.680487 -4.098177 10.631362 -23.553207 5.3255734 2.556068 -4.098069 -20.16856 14.614207 9.331822 9.370463 -10.565646 -12.489349 -2.3989437 13.706071 5.593272 -9.745002 17.481571 4.27837 26.349035 -12.718028 -0.3346824 -3.18352 2.4200907 5.4520125 -10.300377 6.056818 12.767912 -0.75564945 0.53772014 1.8280132 9.43278 -0.7406901 -18.318422 -0.48762608 3.2237167 0.27923608 -7.3965664 -9.747445 1.7034502 27.656193 -26.370642 -2.914896 -5.989124 -1.5499243 21.257225 -5.3748245 -3.1898851 -1.5314775 18.782434 19.141672 21.992153 -0.18050507 -27.238146 -2.6112754 18.190863 -31.644722 36.169357 18.943167 -7.3437495 27.615479 16.197166 2.1844592 -25.045216 18.581715 30.713411 4.2546015 13.00789 3.2986028 32.36799 21.349857 -6.38697 -4.896007 5.585298 21.052177 25.356865 -25.642855 -9.109801 29.51831 -25.700008 3.7441547 10.87172 -1.7337255 -26.783417 3.4864912 0.039935395 1.638373 22.61063 23.457197 26.334923 -12.997144 -18.936594 4.4190087 -26.0158 -14.6882715 -2.9931664 -14.658347 32.37476 11.423345 -21.789825 -4.035165 5.2586827 14.648113 11.568148 -5.3132553 -0.64859295 -10.098038 21.273952 18.431957 -0.7474409 -3.1577268 -0.75654805 6.5192647 -13.042526 -4.0443873 16.538105 0.54802036 -3.507376 -3.3578382 6.2341113 3.10935 21.071266 18.66772 7.70102 -9.308209 -6.0838766 6.5078893 8.919206 -3.1057553 -0.8958163 1.486839 -4.54402 -11.228327 18.105534 24.43917 7.571553 10.441081 5.449292 -3.4167018 14.7251215 18.54248 2.7669349 0.4606752 -6.667794 -1.6719713 0.38541827 14.109075 -2.369939 3.386494 10.844448 0.22896414 3.5087163 -15.003002 -12.17821 7.0241394 -13.398616 -18.567587 -7.3733096 0.9259674 0.7915598 4.049087 -2.6391072 10.923649 -0.08702776 -7.737283 4.82379 4.9173074 21.650888 -3.8094914 -0.65794504 -12.588582 1.8856239 -1.6017095 -5.1370587 -5.1421156 7.433604 -1.2348783 2.0948515 -0.8491626 -4.654606 -7.242998 16.31836 9.192081 4.0497265 3.186677 -2.909732 16.419481 10.307861 -22.149826 -3.3367176 -0.9742551 -7.2004404 -5.1344905 -7.2310753 -2.962873 1.280282 -7.749933 7.3313355 1.5605655 14.352591 -7.424318 -2.129343 5.1216636 9.735014 6.070352 29.596048 1.785104 -1.4103332 -15.163871 -1.7370553 -3.1937892 -5.9512663 -10.026439 -7.808889 1.3624617 14.310313 -17.010305 -12.477446 -9.354085 16.911875 -1.0916706 18.474138 -0.14804327 25.732817 -6.5643787 -0.29583734 -26.73563 -2.4666927 6.0873857 7.5799313 11.693792	3beta-hydroxychol-5-en-24-oyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychol-5-en-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxychol-5-en-24-oyl-CoA.
86075477	1.5302693 2.3305573 1.3399035 -7.077315 2.9049585 -4.8864655 -3.7569976 7.59833 -5.217631 3.2794251 6.501292 -10.85522 1.7117926 1.4327778 0.6113769 -4.625963 -0.54867375 5.741356 -11.1858835 -0.3412453 -6.2461686 -5.751161 0.62714094 -14.114885 -0.68629104 7.6933637 -0.49693725 9.155489 -6.8029237 -5.15876 0.55961204 -4.6774564 0.9689218 5.927197 4.9827704 6.430028 -4.6963067 13.932997 -2.421348 5.5808516 -2.8132186 -9.127567 0.040292606 -4.1829185 -7.6337357 -1.0396216 0.4031846 1.3200768 0.7213019 8.233096 7.941756 3.7660606 5.710509 6.4203954 2.602177 -6.1503243 -0.8669737 -4.128953 0.5540818 -2.4977303 -3.835226 -11.032331 0.0009735748 11.273657 7.3145704 -0.09731707 -1.2678343 -0.54143757 2.487792 -0.7050382 0.80277145 -3.8166308 -2.9965768 6.3086853 -2.8873935 -1.4369637 -1.7931387 9.327659 3.4931169 2.9160984 -5.5073133 -3.132849 1.7363893 5.7798543 2.2089233 0.044477656 3.6495395 1.7084035 13.705082 -6.659838 2.0975304 4.795997 5.0012856 -2.4136572 1.4468201 -1.7954115 1.5656925 0.50060564 3.6359334 7.9186106 3.9042583 2.2229495 -6.450194 -0.5418533 -6.542358 6.439272 2.9317923 0.2042258 4.933057 7.2978463 -5.7484274 5.8000317 -7.187846 -1.191245 3.4782095 -2.5503082 -0.19132605 1.6715196 6.6020412 11.652652 12.47728 3.888639 -8.599131 -2.4561744 5.8659554 -15.205042 6.554665 10.740334 1.0184361 5.639766 11.634171 -6.8064384 -5.276687 3.1244366 9.752862 -0.037745237 4.637974 2.3293557 12.135426 1.9671348 -7.6899014 0.92454374 -0.42321056 5.8069987 12.923079 -15.000781 -5.2220516 9.524846 -9.64203 0.9536779 6.3097157 -1.3251001 -9.882901 3.2496734 -7.383725 4.531248 6.878295 9.235229 12.0824175 -2.924358 -8.062933 2.2269654 -5.768172 -8.572832 10.513816 0.941309 7.4895225 10.129455 -4.071527 4.8673763 3.8360853 8.802046 0.6872542 -0.091957115 -1.8023788 -1.5402273 13.468505 3.7065635 -12.873552 -10.103409 2.848245 0.86818415 -7.363658 -0.27692834 7.80656 4.067279 -3.7860389 1.8519809 5.0956697 9.017977 3.7897973 10.7345085 -3.699476 0.28156853 -3.1460733 0.72780186 0.85362047 5.962026 4.091549 0.67607296 -6.555213 -4.0349317 3.379442 3.9785833 -0.08377585 -8.275717 0.24351308 -1.1042329 1.1451123 0.7276373 -4.669334 1.1781032 6.047049 -8.796617 1.0944589 -1.1424644 -7.0911226 0.70142376 6.1217093 -5.1286397 -3.2321 1.6370999 -7.123771 2.3737018 -18.322626 1.6082999 -1.605668 -2.0761528 -5.6965365 3.8494747 0.9652826 5.1608796 -3.0699682 -4.709212 -1.7821183 0.24533512 9.620819 2.1054652 -2.4465196 0.7823353 -0.42072672 -5.97137 0.4297061 -1.8674542 3.8145397 3.1919396 4.928998 -2.485966 -4.9768863 6.7226014 5.8122106 0.97170746 0.09705259 2.197222 -0.7807303 -3.0834093 6.0890064 -8.615485 -7.06409 -7.4758234 1.4850928 -6.457645 -2.478497 -1.2788551 1.9878483 -0.44472402 -0.3781645 -7.1872935 6.867762 0.36164188 -3.9763262 -5.487902 0.93629926 5.9800053 3.138979 8.574165 -2.5418355 -2.0636716 7.508436 -4.9263783 -7.9136615 -4.223484 -4.971817 -0.32975936 9.911753 2.526807 2.7470133 -0.64389706 8.634635 6.5154324 6.9589252 3.1665847 6.843251 -0.09069507 4.3187532 -7.70082 6.745019 -2.2486484 3.7461658 6.0533957	4-hydroxy-6-nonadecylpyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and nonadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
434	-1.7858698 2.6973612 -0.7698814 -2.9628897 1.9563493 -3.0973265 -4.2051196 3.304825 -2.724985 2.2639186 2.6756058 -2.8284466 1.5762252 0.37144196 1.5405855 -2.051377 0.39930788 1.0518897 -4.8392677 1.7361691 -3.3625932 -1.8772844 -1.1711062 -4.8119826 -0.55293536 1.4968803 0.6926975 4.2959766 -2.5446727 -4.599855 -0.36718386 -2.448872 1.457553 3.007168 -0.0077122226 3.2882624 2.038558 3.6630685 0.051863186 1.9092468 -2.3934639 0.1328509 0.7837004 -1.1899593 -3.6018221 -1.396286 3.1331244 -0.9596525 -1.1586113 2.754652 3.675567 0.4801488 3.1848264 1.9843515 0.14057592 -1.6684816 -0.092720166 -1.7433537 -1.9177909 -0.74324423 0.21298032 -1.8742913 2.0054653 2.2489486 -0.6099052 0.49836794 -0.0946672 -0.6279072 0.37344503 1.2285235 -0.5755631 2.5359893 -2.4902399 1.1136378 -1.8260784 0.47923774 -3.161412 1.2427299 2.2475936 3.8033738 -0.26453817 -1.3299063 0.53725374 1.5769783 -0.63597417 -1.3640269 1.5318843 -0.8237099 4.5073004 -0.22175159 -2.1552193 -0.88540864 0.82204324 2.0362227 0.69570434 0.20139419 -0.09911692 0.42272794 -2.256376 -0.09538408 -1.1304321 -0.033848673 -2.410439 -2.3463693 -0.2527708 0.52294916 -0.23912394 -2.463483 0.6082525 2.7318234 -1.1903391 -2.8909764 -4.0644045 -1.3150684 2.8065422 -1.7783934 2.7967775 2.7740102 0.45320314 3.8319695 1.8237622 -0.928942 -2.7368617 -0.36165044 3.4822779 -4.3428893 4.402397 3.0994527 1.9565183 2.3660345 4.2392173 -0.05665671 -4.118902 2.4416513 3.0968223 0.45223653 -1.9044541 -2.5401373 4.2044973 3.0701919 -1.1507643 0.024766147 0.36854985 2.6138372 4.5306506 -7.138794 -0.8476341 2.2417228 -5.497495 1.73369 4.069359 -1.4372005 -5.4625154 1.3541224 -0.64410836 -0.9428104 3.0165422 1.0343201 3.457856 -4.0226817 -2.514348 -0.016794324 -2.8591645 -2.9590213 3.2739203 -2.6238399 4.7970505 3.0479949 -2.9219704 -1.0301077 -0.6546758 -0.888585 3.402249 0.2288817 0.83986264 -2.4047303 3.3915274 1.4602157 -4.5080795 -3.6917825 4.0259385 -0.8642589 -2.268746 -0.08537192 4.3004427 0.8983396 -3.4599516 1.879899 -1.033576 1.8148557 5.5493093 1.3017318 -1.3621795 -1.0161815 -2.3655658 -1.5813061 1.4634361 1.0305591 0.7853922 -1.012589 -0.71852267 -4.764051 1.6298839 2.9384694 -1.3525779 0.6292205 1.2650067 1.1378093 3.6167808 2.7817008 -0.2954807 3.2527668 2.4507833 -0.059961826 2.3082623 0.88336176 -3.0362256 1.1047425 0.6162139 -1.0403559 1.7571967 -2.4546502 -4.691647 -0.69108415 -5.3555474 1.3723446 2.248544 -0.088121206 -0.034997046 -0.25380784 -1.4003587 3.6594298 -1.4074117 -2.3765886 0.6947587 2.1166148 0.31700227 0.22875549 1.1321818 0.536855 0.3818618 -1.0439532 -1.1630772 -0.52856046 0.6724416 -1.3859063 3.0450428 0.4003148 -2.989928 1.874385 3.0977387 2.4539814 2.392613 -0.946972 -3.2497282 -0.0057355016 2.9983168 -3.2875314 -0.85641885 -3.1313674 0.32648447 -2.0278218 -2.4442217 0.22367902 -1.3320079 -0.2581126 -0.80117637 0.030978832 2.683393 1.0819794 -0.17294541 -1.0679804 2.6330183 4.1228733 5.205583 -2.2493672 0.7866377 0.8858367 -0.46945408 0.2241202 -3.3016508 -2.670321 -1.8269359 2.4823499 4.025653 -1.1785711 2.2079237 -0.3054087 1.9625245 -1.1649579 4.781459 1.8420774 2.480451 -1.2206119 0.6084069 -3.1704218 1.5505172 0.6976235 1.4161582 3.064697	Pseudooxynicotine is an aminoacylpyridine that is pyridine substituted at position 3 by a 4-(methylamino)butanoyl group. It is a pyridine alkaloid and an aminoacylpyridine. It is a conjugate base of a pseudooxynicotinium(1+).
71728343	-5.4295573 8.642473 -4.8789473 -3.480167 1.0969228 -15.476067 -8.976225 2.940421 -2.624291 3.450718 12.084087 -15.407504 1.590131 21.03795 10.900579 0.880708 7.590344 0.66450155 -21.601227 9.949325 -5.378291 -10.534009 0.22683004 -10.464322 0.89648384 0.6503073 -0.009061426 16.16865 -2.973444 -4.3697004 2.4179306 -4.1259413 8.073671 9.142091 0.9252105 4.4672675 2.065542 4.9736376 -1.425982 -5.4776545 -5.1093774 7.2136493 0.8786946 -11.674123 3.059132 -11.534322 13.575002 -8.821892 2.8450546 12.327572 11.703275 -2.028566 7.280919 4.997617 -0.08112565 3.8884397 -13.538787 -7.5262218 -6.672387 -2.0054357 -6.1172323 -1.671217 -6.730304 5.4136505 -0.3556198 -4.7131457 4.7121525 4.5470576 -1.6805124 6.5431256 4.139024 0.650219 0.023995072 4.0617275 -1.5785911 -8.328117 -15.299304 19.179598 14.858484 12.518685 2.744718 -8.082227 0.6910025 -2.249625 0.76167786 -4.0407133 -0.44565198 -7.621291 18.857681 -7.822953 -1.7723523 -10.271473 -1.0218155 0.90380555 1.6271472 2.9037287 4.064792 2.0941436 -8.262074 -1.9991331 -0.19841647 -14.039824 -15.998403 -2.7319474 12.391632 5.135324 -1.7605164 -10.795083 3.4180038 0.75029767 -7.9606423 -5.393655 -5.0921617 -3.179505 15.309048 -8.072672 5.058953 -2.7905376 4.219844 10.28723 6.4630146 0.12306117 -9.389372 -4.4031405 15.679017 -15.0546 10.368598 10.4537325 -7.479407 5.5032535 6.489561 2.367487 -14.696492 -0.0076842606 19.001284 11.100056 -1.2087419 -4.503177 4.89351 13.555412 -5.499615 -2.7620063 -2.9431436 7.787147 19.607018 -11.823908 -2.4586906 1.039365 -14.245178 3.1792064 16.649702 -6.168643 -27.260775 5.7439556 -5.3322043 3.418071 13.804155 -0.313865 -0.903001 -15.306481 -7.8391137 1.1909341 -3.0117903 -5.2449656 14.332776 -6.243425 22.318819 10.418701 -8.53793 -11.787393 -1.6786512 3.247951 13.107617 -4.2697015 3.5428882 -5.4511185 6.3600216 2.7515109 -7.1415205 8.345995 7.489713 -0.94048905 -17.29224 -8.08742 6.314993 -4.61343 -10.038173 2.827942 0.2304366 1.9482996 5.813973 -3.2858157 1.6697483 1.2650914 -11.7809725 -1.4767406 8.758451 -5.0103054 -2.2457237 -0.08260114 5.1161447 -17.606615 3.9918175 7.514645 3.2422547 -0.80680287 -3.4974618 -4.44824 10.215307 5.5105934 -1.4711083 10.588667 1.5428953 -4.903588 5.9890046 4.9766164 -1.1556749 7.8909926 -1.1973686 -7.219516 6.799842 -19.159885 -10.642065 -2.005462 -12.408759 -5.902734 9.606011 -5.8358674 1.5584491 -7.168566 10.957361 17.327433 6.7983003 -4.1789246 -7.379615 0.3135123 -5.559318 1.849842 -0.20547181 -7.5681925 -0.98730004 -12.130444 -9.8287525 -0.06275855 2.2659092 -5.1315513 4.1815033 -1.0646966 -4.819847 -1.059577 3.7919962 14.631876 4.5834107 4.2518363 -7.3334618 0.12902722 5.9298344 -11.900643 -0.75282335 -7.935212 -2.9176247 -10.653542 -9.634258 4.950604 -15.974095 -0.00071579963 -1.8132129 1.8932574 0.8098828 9.011338 5.475796 -8.06294 0.16101997 17.151884 19.106144 -5.387061 8.449895 10.244275 5.0405135 -1.0451406 -21.226587 -14.461277 -11.524911 14.710551 11.6661215 -11.335032 4.954623 -1.7484121 15.610154 2.4477406 -1.1716349 0.15394323 17.04178 -2.8934608 4.5885596 -11.335074 6.355289 -6.437853 3.969905 11.981871	Chamaejasmenin A is a biflavonoid that consists of two units of 5,7-dihydroxy-4'-methoxyflavanone attached at the C-3 position. Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has a role as an antifungal agent, an antimitotic and a plant metabolite. It is a biflavonoid, a hydroxyflavanone, a ring assembly and a member of 4'-methoxyflavanones.
46931122	5.130299 8.186109 1.0377681 -8.314134 3.9082716 -5.0402 1.3517228 9.892594 -8.084243 5.8679867 13.2888565 -14.64449 5.2170463 -1.9360998 -0.11853099 -9.225802 -4.9571457 6.5057864 -21.002386 2.3848634 -12.274367 -8.306458 -2.071066 -20.642426 -10.913122 14.145197 -3.3183513 16.57994 -8.425192 -14.272371 -1.0439672 -7.891346 -1.011918 11.361228 14.837466 9.558465 -7.9786887 25.607924 0.6957536 8.838469 -6.850508 -14.523281 -2.5338538 -6.830266 -20.108187 0.93402624 2.1707456 1.332506 -1.2487245 7.097455 15.769501 3.4380922 10.86798 7.9095807 12.978898 -12.266085 1.4768361 -4.954314 -1.9769962 -7.8726892 -2.8863592 -18.099384 4.609558 24.094526 7.295615 4.88991 -0.5316446 -4.6816525 7.755889 -4.275823 -3.1206055 -0.34819984 -9.6406765 11.308882 -2.2330334 4.957535 -6.564209 13.008588 1.5990937 6.1619077 -11.787098 -2.3666883 2.0113454 13.542182 1.5671474 -1.5634859 9.2859 3.8220973 24.597311 -10.568006 1.3294555 8.130752 12.573823 -5.309853 -1.2456291 0.6456873 9.234524 -3.7134297 10.689471 14.033044 12.561607 9.002043 -6.872942 -0.3113432 -16.432962 6.8949 6.601698 -0.49763924 5.9663515 20.598515 -10.219101 10.134884 -16.182215 -2.6052806 3.942286 5.178095 -3.3632717 4.6357884 12.175843 15.233227 18.344704 5.924725 -17.836998 0.32166022 4.9575367 -31.68771 16.07466 22.20915 3.354529 12.986089 21.60885 -15.100301 -10.688687 8.812595 13.703758 -2.3308082 11.915943 4.0775127 26.040745 0.12082193 -11.240662 6.337634 0.85378504 9.213802 24.925394 -25.076843 -10.064237 24.728708 -14.991959 2.6153097 10.056916 -0.30295873 -15.591911 5.5055614 -13.064049 10.868753 10.60156 21.608438 25.281904 -3.456227 -14.382556 5.400759 -14.908271 -9.465511 15.096611 -3.5275917 14.408515 19.26522 -10.030115 15.525834 11.11227 17.473747 -0.8085859 3.1648989 -2.6131592 -2.021167 28.678017 6.8850956 -18.859505 -22.160868 1.3862994 4.1582346 -8.504164 -2.7987938 12.754259 10.536585 -7.0266757 3.8658602 7.622016 13.778339 8.675373 26.167122 -3.9275827 -3.1480577 2.4544551 2.9518814 1.8854098 11.835411 9.070808 3.1769373 -12.513759 -3.7264922 8.76207 6.813622 6.8051844 -10.910465 -0.27400947 -2.9664655 -1.1359817 4.7215967 -7.8318343 -1.1909035 8.909547 -14.623332 0.89988476 1.3660154 -12.791727 5.3156147 19.376108 -1.9919205 -3.0110617 4.959785 -7.4662147 6.320622 -32.986885 0.21367949 -11.584493 -2.5690374 -7.6700473 12.53053 4.358397 9.150979 -8.275533 -8.068839 2.5443456 0.19072211 18.424189 2.9016244 -8.10865 2.7784696 -1.1972382 -8.762847 5.509 -4.415468 4.987263 4.523604 5.3416934 -5.7807703 -8.537658 10.02278 7.1723104 0.27575 5.745236 4.7192864 3.132999 -1.4771247 7.000337 -15.278195 -12.970804 -9.273675 2.4120734 -7.4581413 -4.2633505 -8.590459 14.926629 -3.397591 1.5418009 -14.5243435 15.262943 -6.105181 -12.077829 -3.8822112 4.689646 1.7234832 6.274035 17.01508 -6.2452316 -8.684562 13.950761 -10.169316 -3.9427695 -7.057792 -9.975678 -1.7738793 18.35441 2.7487226 2.489996 0.1432795 9.2197 8.591484 15.527753 3.0778618 11.198238 -3.702228 12.263157 -12.254261 5.2973185 3.579484 6.4947605 9.335191	1,2-di-O-[1-(14)C]-palmitoyl-sn-glycero-3-phosphocholine is a (14)C-modified compound that is the 1,2-di-O-palmitoyl-derivative of sn-glycero-3-phosphocholine where both palmitoyl groups have (14)C labels at the C-1 position. It has a role as an epitope. It is a 1,2-diacyl-sn-glycero-3-phosphocholine(1+) and a (14)C-modified compound.
50899956	4.765363 9.858815 -1.9458131 -3.9319503 -3.9571047 -7.5236406 -11.349753 -1.5015882 -1.6040983 2.488168 7.6732497 -6.493132 2.5123646 9.227913 0.5942101 1.2971808 7.11065 3.0587647 -8.195337 6.453986 -2.6226022 -0.04236321 -2.7573857 -6.756755 -5.2326097 -3.6532109 -0.879391 11.733436 -4.666216 -5.311551 0.85004425 -3.046708 -1.6608008 6.6196365 5.259446 1.7676561 -0.13608071 5.8425407 -0.9757484 0.20153838 -4.658443 3.5041342 4.844319 -5.5445194 -1.4807382 -6.2891245 2.971781 -2.426451 -0.90442085 2.8785033 9.074616 -3.931448 2.2184165 2.365074 -0.7229484 -0.49379268 -1.1727679 -1.4528804 -5.1964283 -0.19128732 0.42450535 -3.6342921 -4.5746694 11.940977 -1.2688749 -0.19799194 0.07471314 2.9271026 2.4855118 0.43995968 -2.8450966 4.955209 -4.508107 0.44676822 0.94502085 -3.0403047 -7.437056 12.253821 7.4431276 11.65952 -0.8284003 -4.198825 -0.47765994 8.339579 0.4143081 -6.5785627 1.8644179 -1.6989944 14.288858 -5.0544834 -0.5597555 -1.6816503 -1.6671997 4.2372513 -3.113253 6.3649197 -1.0054407 0.04760284 -3.937909 -1.2850612 -0.35620955 -7.199524 -7.711575 -2.520807 3.042844 2.0057995 0.30289876 -11.6590395 -4.5990515 8.457208 -1.2517494 -4.7938385 -4.3134937 0.009360544 10.168495 -3.1310072 0.47836167 2.089374 3.92747 3.5964868 2.4890952 -1.070112 -6.9487963 -1.7168425 10.032801 -12.793458 12.098769 5.5512085 3.4553082 5.9836764 5.7014866 -2.1441302 -12.18083 7.4571114 9.19874 4.4340525 0.8891932 1.6358505 5.779058 7.910596 -4.849917 -0.9000845 -1.915551 0.033043355 8.133477 -6.0411835 -5.218203 7.1204257 -3.320964 3.670351 2.7912474 0.5479671 -10.651661 1.4507167 1.5599711 -0.116667725 4.9458427 4.8503294 6.8090653 -5.6140103 -8.077749 -0.72353333 -8.723317 -3.0618606 -2.002684 -4.1991005 14.757222 7.2811017 -9.142462 -2.3919868 0.22100057 4.048691 4.760772 1.306639 0.58955514 -2.7525759 4.574629 7.839902 -5.5829334 1.0201426 3.2718124 1.0617402 -6.6542754 -1.5461757 4.7397566 -3.5706296 -7.2665977 5.4849567 -0.50030154 3.5708 8.434764 3.708917 2.414501 -5.132533 -2.3507106 -0.8456483 7.308085 -1.3381275 1.8682047 3.2503035 1.0743709 -3.1902423 2.3802183 5.5814075 4.2938623 3.8671794 4.890151 -1.1219593 4.11383 7.5119376 0.17159575 0.7152637 0.18329519 -1.7618495 3.9520488 2.4557276 -1.6863375 -2.1181636 1.796521 0.81379414 6.271841 -8.57022 -4.786424 -2.678507 -10.5084 -3.860945 1.9722266 -1.9836084 0.70288366 -0.05171904 6.12008 7.572008 2.5978832 -3.9323764 2.3253212 3.5892625 2.807493 1.6812133 -1.8050113 -2.4641128 -0.35845545 -3.967286 -3.8770957 1.5210361 -4.97427 -5.2684937 2.4795365 3.4402854 -4.438794 -0.2898545 5.9911575 4.781935 1.8546338 -4.2033534 -1.6060399 3.3756006 2.6088336 -6.3428483 1.3226385 -3.4277337 -2.1727054 -0.98762196 -7.00406 -0.8092083 -5.818747 -2.42928 -2.6925495 -0.34909758 3.8315244 2.7704318 1.4223032 -4.752121 0.3859021 9.837191 10.670807 -4.1254582 0.98130697 0.41568506 -3.6318798 -4.309809 -11.137367 -6.5802784 -7.8230057 5.7915287 4.367234 -2.6481414 0.624297 -2.8779392 4.568233 -2.4665952 3.0061173 0.9963841 13.517939 -3.9960024 2.3438509 -8.953018 1.305572 -3.5747576 -0.36964697 8.019229	(-)-Alstolucine A, (rel)- is an alkaloid, a methyl ester and an organic heteropentacyclic compound. It has a role as a metabolite.
121396	-1.0889571 2.4214613 -1.3963189 -3.6721256 -0.9212799 -5.296359 -0.09958671 2.5913105 -2.012603 1.0228658 1.1420716 -4.5878415 0.2824377 -2.4601321 -1.2744923 -3.2464843 0.64056516 -0.9479249 -4.806602 2.3861506 -2.6855402 -3.2622085 -1.4905299 -4.154915 -1.0699409 1.0754974 2.13158 2.0110137 -2.4321647 -4.4908757 -1.1678855 -1.9474419 1.3962722 4.876867 1.5322878 2.920698 -1.4315592 3.0867794 1.5167254 5.3891664 -2.6056068 0.95012105 -0.87439287 -0.85180724 -5.8793573 0.28365815 -0.7423581 1.7551005 -2.1651936 3.4597588 2.5472908 1.4226478 0.6015062 3.4366612 2.7688713 0.44904178 1.0450573 0.28295335 -0.24600911 -1.7724127 0.768328 -2.3978631 3.112265 2.4715712 -3.8711312 2.7959847 3.0606575 1.78913 0.7068645 0.7114639 2.3866763 3.5638523 -4.4032836 -0.012596761 -2.2777147 -1.4963808 -2.7409902 -0.24239685 0.60384536 3.5831115 -3.9087677 -3.7447627 -2.3630443 3.5707026 2.6963503 -2.622611 -1.532831 3.0088372 2.2043355 0.35196817 -0.986114 0.94504106 -0.45294833 3.3800087 -0.7211598 0.26040602 0.549673 -1.9199319 -2.3223565 0.09764673 1.7683637 0.46475968 -3.3553848 -2.8567817 -0.5612519 -1.2122047 -1.9268874 -0.056634106 -0.46154732 2.8009 -2.2012527 -1.3718549 -3.1149764 0.48579875 0.3931061 -1.5104979 2.0441601 2.901167 0.78872585 3.6066127 1.0488205 -0.036333293 -2.4929128 -1.0803778 0.6832499 -2.8114345 5.2018304 5.1654224 -1.2902709 0.8011544 4.6677732 0.4254067 -3.2666667 3.2381136 3.4123561 -0.80928385 -1.3815134 0.119063094 8.230153 0.24882546 -0.5274731 -1.4950123 0.86358786 3.6293793 5.245956 -5.7303123 -2.3642976 3.2086859 -3.090315 0.77917224 1.2163516 -0.71985245 -3.2360108 0.94923204 0.26887584 0.42167202 5.166471 2.2169523 4.3560963 -1.3755519 -6.5463843 0.04186587 -1.2420197 -2.9697094 0.9767158 -4.0381036 6.7926245 2.7661426 -3.3449962 0.024793267 -0.79691124 2.299705 2.2146876 0.8177391 0.10526376 -1.5231293 6.440283 4.908765 -4.3255763 -5.61799 3.1801364 -2.517603 -3.974005 2.2788591 3.3308065 2.2732685 -2.6648614 0.043630607 2.273953 2.8962739 5.4066944 3.8875237 1.6501883 -2.0513232 -2.4501574 1.2114711 3.1872034 2.2463243 1.6825731 -1.3127444 -4.4237585 -1.391598 0.76425827 3.7362604 -1.3552628 -1.9293251 2.8811357 1.93931 2.6236835 2.8870862 0.75589067 1.3780004 0.25988987 -2.068434 3.9251657 0.46690014 -4.4829235 -1.3825502 3.7204158 0.29640442 -0.3704431 2.017068 -3.8601193 3.1954808 -5.6206822 0.709032 -1.7636034 2.0184658 -3.839828 2.5432484 -0.04019831 1.0159581 -4.7587776 -1.3272396 0.78985876 1.9694108 3.5149076 -0.3628317 -1.6127877 -0.22102015 1.5161097 0.9386555 -1.4710544 0.09434414 0.6318299 -3.7643876 0.29478645 -0.58136654 -2.4781306 0.737625 5.1541033 0.8787902 -1.8503442 2.7119222 -1.1448336 0.7879424 4.5162597 -2.383961 0.6226246 -1.4544199 0.96416754 -4.266873 -0.39912108 -0.38481483 0.36503923 0.7436283 2.3973832 1.3630677 2.917879 -2.755556 -2.2841587 0.9153144 3.383864 2.9928005 2.6165404 0.3765052 -1.3064011 -0.32134488 -1.7570609 -0.83274585 -3.445209 0.11584917 1.7065418 -0.4501664 2.9894865 -1.042034 0.33132008 0.122247614 2.2281575 -1.1182252 6.1266136 -2.4657183 2.676815 -1.8192177 -0.9554527 -3.7331927 1.2850484 -0.32367572 3.9451191 2.5994422	Carglumic acid is a urea that is the N-carbamoyl derivative of L-glutamic acid. An orphan drug used to treat a deficiency in the enzyme N-acetylglutamate synthase, which leads to acute hyperammonaemia. It has a role as an orphan drug and a carbamylphosphate synthetase I activator. It is a N-acyl-L-glutamic acid and a member of ureas.
261075	6.1261187 8.354213 -1.8786306 -3.5289938 -7.440378 -7.5445666 -8.790896 -1.6059909 3.656579 10.37036 10.624502 -6.784926 -2.2189536 13.472664 3.6485898 1.7394793 14.662809 -1.7421756 -11.754992 7.261901 -4.272169 -12.763218 -13.175351 1.5755718 -11.333262 -1.0257378 -0.3599098 17.742832 0.121962324 -7.069765 2.6628454 -0.113187976 -2.393427 6.1203537 13.628768 1.2501928 -1.1774048 8.256897 -5.128113 -0.10952925 -7.9034 5.1161804 15.945926 -1.6842191 0.6309184 -2.423897 3.106774 -3.0725503 -5.2678604 4.552827 9.324478 -7.439384 4.518128 -1.5492648 1.6062003 9.541969 -2.8654346 8.2809515 -3.0948708 -0.43293786 8.830713 -8.0129595 -5.152751 15.14031 -5.1952147 -1.194953 3.9448514 3.2577884 3.5405464 -3.1684418 -5.4455266 1.020066 -5.769823 0.28803873 5.637072 -4.132261 -2.8162422 15.491737 5.4511147 7.4101796 -5.4970546 -3.9079254 1.522307 10.560258 2.4063773 -10.831104 5.1871705 -5.8483844 16.38163 -5.923286 4.537071 -1.366498 -5.1941953 2.172978 -6.1321034 6.44568 -0.87759566 0.8018255 -6.3522773 -3.583632 1.7514048 -11.433454 -11.620789 -0.7747407 7.9180684 5.370667 -7.7258325 -11.387873 -5.777721 9.376632 -10.1988735 3.4982305 6.239255 -0.2913729 12.041463 -5.4250364 -2.504887 -0.45752278 6.064251 8.229891 1.6451697 4.2147613 -5.1744423 -2.6905568 9.63374 -13.920754 11.015492 6.271448 -4.614907 8.995629 2.2759578 3.8160608 -13.193287 3.0124667 12.209225 5.0469966 7.342241 2.1638455 11.208404 8.767175 -4.5369105 -0.17713128 -0.010833412 4.956256 0.35817826 -7.499575 -7.1059957 6.0762806 -4.198122 -1.7675369 -4.0761003 -0.69609755 -8.771548 2.4112413 6.3652034 0.22473575 7.0512166 4.3826895 7.031052 -3.5493076 -7.646523 2.7605143 -7.0650125 -4.1878004 -11.79719 -3.1726124 13.380154 2.5174787 -8.813605 -4.41747 0.5896146 5.8024573 2.511147 -0.04706572 -3.937687 -2.0306313 0.91546136 9.049816 -2.8290532 3.9059238 -5.6370616 5.3151736 -13.037361 -0.80175376 4.992164 0.055247184 -4.8548393 2.44096 2.3892148 0.91488516 9.3219595 6.775897 6.8749847 -5.9146266 3.8407307 1.9291213 12.139375 -1.4202152 2.2171268 5.913905 2.0657513 0.73533964 5.2169604 9.891893 8.092412 7.4252305 6.5019755 -0.32606578 3.9895005 9.166534 2.0143385 -2.7165282 -6.1079054 -9.987912 3.5034878 1.4176563 1.5781839 -5.336861 -1.5576724 4.6379113 5.8515363 -5.2192154 -5.065868 -0.78486824 2.34016 -9.095977 -2.58489 1.7674603 1.8578826 6.273214 -1.3771191 -1.2942184 7.636305 -1.8989497 2.620506 5.237578 0.6186113 0.68725896 -3.5466568 -11.200742 -6.9111886 -2.7498837 -7.498049 3.3342888 -6.276115 -4.390506 -1.9349875 7.558717 -5.2371287 -6.3058667 4.339246 1.3691036 -1.026099 4.016985 -0.75755715 6.9440618 4.077445 -3.480168 3.6582367 1.3126075 -7.9254365 -0.020052478 -4.2894974 -0.21387297 -7.212339 -6.352215 1.114287 -1.8215795 5.4783964 -1.5798951 0.013111219 -2.043981 -6.403094 11.471843 9.547266 -2.994885 -3.8550954 0.37903824 -3.2954535 -7.5102057 -15.563489 -4.7583528 -2.538484 3.874333 0.42379814 -9.910025 -12.376009 -1.2011576 10.608252 5.179685 3.7933955 -2.6625931 16.186705 2.210233 -3.7982063 -13.79328 1.3854924 -5.1283207 3.2901049 8.432349	Acetylstrophanthidin is an acetate ester that is strophanidin acetylated at the 3beta-hydroxy group. It has a role as an anti-arrhythmia drug. It derives from a strophanthidin.
134692099	-0.7003916 4.583572 -0.8474084 -5.9797964 0.23812908 -7.2733636 -1.9328468 3.8813152 -4.101824 1.3362093 4.1278243 -5.409173 1.055279 -0.6653606 0.5063088 -3.4786572 0.0653276 -1.0382459 -7.397584 5.4887843 -6.5979843 -4.1524773 -2.730315 -7.103298 -1.2166951 0.96157247 2.4896338 4.253907 -2.2331016 -6.1141944 -0.6744906 -2.617241 0.78009695 5.2185082 2.4847875 4.517995 0.65104115 4.5138035 -0.693022 4.9780602 -3.1225774 0.21169776 -0.64842004 -1.6889955 -5.9106812 -0.9917653 2.3167017 0.3168344 -3.0150266 4.5815334 5.8394156 1.9318521 1.1773179 3.367157 1.7919428 -1.4966687 1.9322302 -0.75580955 -2.480029 -1.8519466 0.20451589 -2.0435169 4.6413836 3.6749372 -4.046197 4.877277 2.2162328 1.6160423 -1.6828516 1.7012968 0.23481198 4.5191245 -6.885095 0.1893546 -4.18378 0.31220186 -3.8994126 1.1411512 2.5722566 7.12357 -3.895172 -3.267561 -1.3027831 4.373914 2.0044253 -3.7567594 0.63527817 0.97110987 5.3165574 0.50341296 -2.1660647 -2.181765 -2.3237715 3.9296453 -0.001390487 1.4310488 1.0685782 -1.373568 -5.0000644 2.009879 1.8216233 1.0964261 -3.225044 -2.976897 1.3809613 -2.4968505 -0.8328538 -1.2902652 -0.43525583 3.6728334 -2.9865997 -4.1554213 -5.7931767 0.7078303 2.257066 -2.7403548 2.84796 3.4447525 1.1618367 5.6570582 2.3191168 -1.6776997 -4.3342977 0.12751412 4.067641 -5.568177 7.100552 6.6271286 -0.19360423 1.282287 8.417375 -0.41235602 -6.6933093 5.8394303 4.645667 -0.93420434 -3.6558583 -3.9100792 6.7332807 1.8616627 -1.4961979 -1.653396 0.8682269 4.186581 8.567265 -8.501283 -2.4818757 4.250172 -5.8502307 1.0400369 4.711065 -2.6346204 -6.5779796 3.3120668 -0.9647846 -0.9280194 4.4128213 1.3950703 3.2243142 -5.20686 -4.1431403 -1.7189054 -4.0406795 -3.2483392 3.4580414 -4.6554656 9.376642 3.4798176 -3.7720027 -2.3459773 -2.3223004 1.6283954 3.7262952 -0.01785624 1.1705151 -3.4844077 7.884715 4.8561735 -7.3539767 -6.841735 6.3253574 -1.7593774 -2.9786367 2.2510145 4.537786 2.4738934 -4.116061 1.7862347 1.3312598 3.1602595 6.7007847 2.3186889 -0.011833834 -3.725839 -3.8412604 -0.34532928 3.8448386 2.177569 1.1194153 -1.1919612 -2.6544292 -5.590434 3.277053 4.4372773 -0.5123817 -1.2923473 2.6094565 0.81447595 4.355746 3.2747602 0.73650366 2.855582 0.3445406 0.6136714 3.9545565 3.0136235 -5.541417 1.4816543 1.9663813 -0.56431913 1.559671 -0.6366366 -5.1930714 0.53606695 -8.992579 1.0903385 -0.015330292 0.6233373 -2.900991 2.1822746 -0.11131653 5.656275 -4.0881615 -2.6709497 1.275839 1.0582117 1.4424765 -0.5279089 -0.38203576 -0.23787764 2.5097308 -1.042958 -1.3242389 -0.888652 1.337463 -2.4308472 0.292795 -1.4647654 -5.1187863 2.6869652 5.2137656 4.7920604 2.9744933 2.5778997 -4.3426995 1.1047639 5.0828424 -4.409793 2.3249645 -1.8517863 -0.6123113 -3.8613195 -2.8321476 0.7173145 -0.17241403 0.029294714 2.548457 3.554286 4.5764256 -0.78713477 0.19600298 -0.74651074 2.9824762 4.62784 7.4705215 -3.4506242 1.0697651 2.5292733 -0.8323177 -0.39322108 -5.1753683 -2.9666636 -2.8677306 3.9732113 6.305422 -1.8692138 1.9017086 0.47082645 3.154274 -2.168746 7.085276 -2.1220367 5.373275 -4.711684 -1.143773 -7.608444 0.6150117 1.6449261 2.5915701 3.8276844	Fusarithioamide A is a member of the class of benzamides that is 2-aminobenzoic acid in which the hydrogen atom of the carboxy group has been substituted by a [(1S)-1-hydroxy-3-mercaptopropyl]nitrilo group and in which one of the the hydrogens of the amino group has been substituted by a (2R)-2-aminopropanoyl group. It is a metabolite isolated from the endophytic fungus, Fusarium chlamydosporium. It has a role as an antifungal agent, a fungal metabolite and an antineoplastic agent. It is a member of benzamides, an organic hydroxy compound, a thiol, a secondary carboxamide and a primary amino compound. It derives from a D-alanine.
9544011	7.3473387 12.108517 5.6259756 -17.436342 2.5816653 -11.058788 -9.185189 13.14609 -13.565928 9.81962 15.602446 -16.964361 6.25981 -8.205682 -4.1015944 -10.446037 0.46414864 16.219326 -22.077375 -2.4839425 -10.001898 -5.6466866 2.893379 -29.646013 -6.627742 16.211626 1.1523426 22.422913 -15.000295 -13.957099 2.3422956 -12.8059 -4.3380857 13.275495 18.713835 13.595208 -10.876593 32.17596 -3.8989925 17.08098 -4.350218 -20.737604 -2.2995954 -7.985019 -24.096432 0.42374593 -6.1218085 9.120561 -3.1136518 14.877668 18.185604 10.130736 14.718821 13.704608 10.741652 -17.854424 2.857956 -3.7130632 0.7064785 -7.436004 -4.4960155 -25.561247 0.5687634 30.804132 13.860888 2.5844104 -0.2673245 -4.0846252 12.454239 -6.114584 0.49663097 -3.934889 -12.578968 13.962835 -5.766099 2.018794 -4.9164186 16.22705 5.3904004 4.6294975 -15.9212265 -2.7853305 1.3919753 18.235077 5.3611736 -0.1427088 7.0661325 8.323713 29.853079 -17.418535 7.2003303 14.962647 15.834457 -2.9015636 0.4944036 -3.51699 5.5706253 -1.1583798 14.545129 16.283735 12.522735 9.766601 -12.159002 -1.935104 -23.44449 12.743137 4.422651 0.4567629 8.555254 22.24786 -10.204513 11.986352 -22.126959 -4.748424 0.7249867 1.2250049 -6.779276 10.559522 15.317285 21.895655 29.06547 7.008624 -10.832073 -2.0422027 11.796402 -38.981163 18.453686 28.009659 2.8276005 18.690035 28.203838 -17.757887 -9.676126 10.903671 18.383232 -6.157548 9.625134 8.000736 31.809221 2.4039085 -16.228926 2.5387783 0.035478055 10.753689 25.761433 -38.449787 -11.479029 25.587635 -21.125206 2.7040186 5.7203894 0.060541958 -17.879934 6.664067 -11.903072 8.712699 13.271134 25.669992 37.813793 -3.830529 -27.759022 6.8621883 -12.905447 -18.231373 18.90128 2.242516 13.746126 24.320045 -13.451532 18.734238 11.516762 21.076948 -4.5500646 4.7782702 -6.0677614 -1.0638907 33.035267 11.872324 -29.289307 -29.136406 3.7570574 3.9774683 -11.588309 3.79142 17.422318 11.345908 -6.1298857 2.3280268 12.314373 21.108524 4.1072083 32.55601 -4.9121885 -1.9295348 0.2536614 2.8164756 5.955734 17.360632 12.700984 5.5639563 -16.509932 -1.3128554 8.077594 8.152705 4.5251975 -17.487066 2.6889415 0.2656405 1.0902138 2.4002705 -12.556641 -1.0417099 14.361791 -23.943876 2.1083293 -3.6684897 -14.335257 -7.5114946 23.267601 -7.931536 -8.600037 17.877195 -15.163511 12.826945 -45.26878 7.862777 -13.204169 1.2926763 -15.978415 16.508698 4.2278886 5.513985 -12.353167 -14.405673 3.5250914 3.1802154 29.902044 -1.2767742 -12.545449 -0.7521268 -3.2353847 -5.8711433 8.3502445 -6.231483 5.8871965 8.367087 5.5103207 -4.625853 -9.778104 21.497856 15.825745 -3.0538056 -3.8659267 2.5845845 5.3863487 -8.302301 17.13544 -17.719152 -16.409624 -10.85779 6.0669 -14.57907 -2.4500473 -11.419453 14.393242 0.18830079 1.4288406 -14.70387 18.673115 -8.53324 -13.188951 -9.781187 4.4367943 7.2002764 1.4262148 29.729717 -10.089347 -10.038408 18.829058 -10.459076 -14.010528 0.47074223 -8.476988 -5.088063 20.972666 13.3529005 5.1578403 -7.4427195 16.077091 15.135749 20.529713 6.918862 15.609575 -0.8801987 11.08068 -15.486269 13.897099 -0.85627496 8.490581 12.396903	1-hexadecanoyl-2-[(9Z)-hexadecenoyl]-3-[(9Z)-octadecenoyl]-sn-glycerol is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, (9Z)-hexadecenoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 50:2.
244084	-0.5881059 1.2562139 -0.49556243 -2.7142427 -2.100899 -3.0933902 0.22092773 2.9203148 -0.84235674 1.9458253 1.0151942 -2.8032942 0.58582765 -2.0882487 -0.8155031 -3.3942525 2.2159257 -0.045290455 -3.7388813 0.77870166 -1.5045832 -3.8808956 -1.5771953 -4.233037 -0.5708827 1.5455683 2.1890287 3.7949429 -2.3939817 -4.244686 -1.8723102 -2.948428 1.2522889 3.5735955 0.7378493 2.6348917 -0.23909765 4.4407697 0.6836119 4.7358613 -1.0777918 0.45700797 0.8063579 -1.6848588 -5.3551764 0.8713962 -0.395487 1.5149803 -1.5567437 2.7633333 2.4844246 0.51336056 2.2189827 3.912154 2.2064123 0.06905086 0.27398196 -1.1874111 0.50324684 -0.937032 0.3334146 -3.29484 1.5372597 3.1998105 -2.4842248 0.53529835 2.0971165 0.21166006 2.8036935 0.58124477 2.093899 3.542161 -3.5366216 0.74795145 -1.5510241 -1.9164852 -3.037085 0.530483 1.286571 1.6366515 -2.4954839 -3.2345684 -0.90341884 2.0216162 1.9981346 -1.3067107 -0.4915174 2.3197684 2.6796615 -1.2016474 -0.722787 2.9147654 1.5697752 2.9879208 -0.67813027 0.18473746 1.9219898 -0.94729686 -0.63583064 -0.66207045 0.9802257 -0.6500608 -2.9381964 -2.7967427 -2.9168344 0.75475425 -1.693397 -1.7477863 1.0558188 2.6181145 -1.3465005 0.14119634 -4.5045886 -0.059680566 -0.8007922 -0.05943486 1.1250103 2.1500502 0.07155444 3.6623857 1.8288016 0.573506 -1.0786281 -1.1740432 0.51467365 -3.648747 3.924531 3.607895 -0.28291696 2.4278657 3.942102 -0.586458 -3.5677745 2.0895126 3.2700691 -0.22849803 -0.19801815 0.9938867 8.610902 2.3045533 -1.6767975 0.23571306 -0.78949153 4.1975846 4.090401 -7.627929 -1.8165425 2.767026 -3.0793417 1.5767442 0.27537856 -0.29158425 -5.400098 0.8357779 -0.055629686 0.41513667 3.992115 3.7126222 6.177059 -2.1235342 -7.466165 1.2993143 -1.0870421 -3.3294706 1.2264391 -2.5251966 3.6394334 3.4319954 -3.9470549 2.2214165 1.3391463 2.6026793 1.3020794 1.6756475 -0.975939 -0.830631 6.249298 4.104601 -3.3077307 -4.0201535 2.7102225 -1.3267717 -4.1619563 1.9112444 3.3923762 1.9833378 -3.737905 1.7350769 -0.0866805 2.835195 3.5726533 4.7523212 1.232438 -1.3953136 -1.5135121 -0.11033046 2.9754474 2.8492763 1.0805136 -0.36939636 -4.296129 -0.68405986 1.8721936 3.403496 -0.85652673 -2.0330825 1.1303898 1.3683258 1.5123069 1.999156 -0.104608916 0.9036101 1.1069285 -3.2669132 3.0503528 -0.9899498 -3.4540803 -2.4484115 3.8196518 0.18208292 -0.45111066 5.046821 -4.041344 3.2441304 -5.851294 1.9306833 -0.5387242 3.6843367 -3.0067353 1.3998303 1.1982002 0.60121673 -3.7210877 -3.4596786 0.96936 1.6138015 3.5529127 -0.6245238 -2.1506083 -1.070185 0.49518788 1.2039368 -0.60252696 -0.42110118 0.5544562 -2.527671 0.47829267 0.35594878 -2.1602783 1.2556404 4.1197267 0.47081453 -1.7444383 0.15478404 -0.62758505 -0.6527835 4.165132 -1.2657064 -1.1892971 -2.5653882 1.2365454 -4.996518 -0.048539132 -0.5107587 0.5949836 1.4885323 0.8922757 -1.2625935 2.2077458 -3.3058217 -2.3482027 0.44471857 4.1389217 3.4900455 1.2682909 2.6964583 -2.0406015 -0.9827373 -1.034932 -0.85352135 -4.367021 2.6511314 1.0705855 -1.6075445 2.2980971 -0.42031553 0.48883975 -0.83261454 3.952998 0.57508093 5.4800572 0.044104483 2.6062732 -0.77614266 0.24174209 -3.9156044 2.2230074 0.20635813 3.3578663 2.8620906	4,7-dioxooctanoic acid is a dioxo monocarboxylic acid that is caprylic acid with the two oxo groups at the 4- and 7-positions. It has a role as a metabolite. It derives from an octanoic acid.
19972	-0.22783941 5.3238463 -4.735048 -2.0131066 -5.1442575 -4.1873646 -4.1567583 -0.089473665 2.5840676 1.5781847 3.545942 -7.5644355 0.83907914 9.740035 0.4246465 -2.3489382 6.708202 1.4061474 -11.574559 5.241688 0.60402423 -3.6245654 -1.8816937 -3.1251714 -3.931503 -1.2744946 -1.871875 8.693425 -3.194075 -4.936268 0.85221326 -0.984218 1.1527994 7.4059587 5.680323 1.7716786 -4.0288363 3.357692 -0.24443847 -1.0276169 -0.7186004 4.485405 0.05468443 -7.026894 -1.2562155 -4.810166 0.8703145 -1.7820834 0.6163503 2.7574058 5.46001 -4.276435 1.6042644 4.5990577 0.5234568 1.9524233 -1.0952883 -3.0381231 -3.6440415 -2.271976 -0.2911099 -1.7242154 -5.0974207 7.159921 -3.3790326 -1.3012651 2.3039806 6.8981247 -0.9789503 2.7875822 0.83442116 3.2747896 -6.4172344 -1.7274563 -0.47626764 -3.8948183 -6.791219 9.511145 6.300996 10.962098 -3.1991675 -4.3115244 -0.55235565 6.8235545 2.0005066 -1.5482067 1.7564096 -1.1725495 9.907764 -6.526835 -4.498028 0.89922446 0.4789009 1.9720974 -3.5395179 4.750814 2.9257178 0.025294349 0.043350875 -0.09843849 2.9494314 -7.8207707 -7.9835486 -1.5343289 5.831304 -0.17262843 3.7794921 -6.506566 -2.9802454 5.7487006 -1.1046689 -0.7216442 -5.778669 -2.1719916 8.708458 -1.8738896 2.3379383 -1.4467236 3.5818942 3.8362696 2.8110738 -1.2342515 -6.2747583 -0.31625634 4.250761 -10.146221 10.190612 1.2283452 -0.3610705 6.2061095 5.835875 -2.541321 -7.9333267 4.3428516 12.436938 3.2988687 3.9552364 4.046599 7.9694104 9.99234 -4.274996 -2.0489118 -5.254999 1.2997582 8.418694 -4.7078934 -5.5690317 7.075685 -4.609755 1.6538489 3.7431931 1.088964 -12.9681015 1.3674428 -1.3740783 1.3235987 8.453322 4.9866595 3.5886738 -7.543342 -6.668786 1.3643111 -6.0907717 -1.3403924 2.5005307 -5.330323 12.743686 7.2731204 -5.1919775 -2.3726103 4.6640635e-06 2.8558912 5.1356897 -1.1223565 -0.78847337 -3.0624175 4.163815 6.3024607 -0.8322924 2.4939458 -0.12433646 -0.69824994 -4.825341 -4.464836 2.5104494 -5.1513247 -5.662332 6.3996882 1.743677 -0.0064331032 5.037587 4.5725293 2.4786515 -1.6935754 -2.2619777 0.613912 4.612249 -2.996543 1.6735536 1.9142987 -1.3459084 -5.543267 1.8737057 6.2800956 0.8781844 1.6774684 1.0986768 -2.0798526 2.596223 4.188989 2.4658928 4.9574738 1.8160595 -0.37842917 3.7540033 1.8788954 -0.21979824 2.4553616 1.3139465 1.702559 3.350973 -7.2899404 -1.4853108 1.2770207 -9.074357 -3.7047231 2.4604042 -4.211509 -0.64399606 -2.9185305 2.9266868 5.8066525 0.81200314 -5.2342772 0.8052043 2.1062746 3.4424272 -0.86614037 0.070928395 -3.433922 0.088054165 -4.474049 -5.1665936 0.114366084 -1.934121 -5.097461 3.5488157 -0.031098895 -0.51295096 -2.4346771 4.598244 2.3861823 -0.22130227 1.0624299 0.24117374 5.0579424 2.902503 -6.611605 1.4547629 -2.9907951 -2.942379 -6.366526 -5.7302637 0.17472926 -1.9603157 0.2860576 1.3929386 2.9935775 0.4075183 0.7818338 -0.54073656 -1.1542344 1.8203654 6.159721 4.9708 -1.0375986 2.097595 0.6272918 -0.17853263 -3.7508974 -8.283705 -4.905797 -6.742626 2.9541447 5.373956 -5.3975935 -0.6375481 1.0496714 6.1624255 -1.4394821 1.5979011 -2.5020103 10.33893 -1.7375691 1.7749425 -8.748105 2.9249496 -0.16427886 1.1664567 9.052314	Mitomycin A is a member of the family of mitomycins that exhibits antibiotic and antitumour properties as well as a high level of toxicity. It has a role as a toxin, an antimicrobial agent, an antineoplastic agent and an alkylating agent. It is a mitomycin and an ether. It is a conjugate acid of a mitomycin A(1-).
9817652	-1.6916492 4.011438 -1.2773224 -5.778143 0.75157666 -8.940886 -1.5359104 3.700587 -4.268182 0.97756624 3.9347637 -7.364706 1.1523769 1.2943423 0.5066899 -2.5751872 0.28579217 0.008396871 -8.797899 4.7961416 -5.95627 -5.5209837 -1.191001 -7.0267773 -0.3163446 0.71489716 1.8636296 3.9812837 -3.7518404 -5.351181 -0.7371333 -2.9081109 2.4372144 4.216971 0.6119005 4.5850763 0.14760652 3.6706991 1.0163885 5.9570565 -3.4058685 1.7286731 0.23192875 -2.043486 -6.531338 -0.943255 2.8123777 0.6593892 -2.5471807 5.6212173 5.2909403 3.0627897 0.3862298 3.9807343 1.7027022 0.022985041 -0.011689991 -1.1356525 -1.1423934 -1.5733361 -1.6527168 -3.1036417 3.929589 3.2779427 -4.725109 3.5966454 2.7740104 1.4650482 -0.6388889 2.5070355 1.840976 4.216731 -3.8273633 1.1226376 -3.231192 -1.6578695 -3.9431517 2.029035 2.388518 5.9613485 -4.001636 -4.84288 -1.0279071 2.6663675 2.92936 -3.3814595 0.050573885 2.5155108 5.007773 -0.5556452 -0.7424222 -2.506167 -1.3892864 3.419736 -0.11838442 1.1087215 0.6876528 -1.1474838 -6.5060782 0.3281578 1.5381399 -0.38760805 -5.104143 -4.771303 1.753756 -1.5902734 -2.051995 -1.0785378 -0.13547489 2.3430912 -4.1828823 -4.367979 -5.087049 -0.19661948 2.6781182 -2.915119 4.43484 3.2334578 1.7828996 5.1104746 0.8743789 -0.42746168 -5.787228 -1.8700526 5.010826 -4.875498 6.054858 8.915394 -1.0930607 0.25720394 7.184602 1.903932 -6.0190263 3.2936285 6.35472 0.4180838 -2.9046216 -2.254269 9.048445 0.48189914 -1.244642 -1.1025839 0.971936 5.285633 10.430767 -8.934368 -1.9422671 3.4212313 -5.5007997 1.6183748 5.8062773 -3.1082911 -7.824527 1.935333 -1.7332996 1.9380914 6.778367 3.0144765 3.7797153 -4.247717 -6.125095 -0.05922807 -2.148781 -4.9014134 3.190279 -5.896605 12.149055 3.2354035 -3.0230732 -1.5761107 -1.3432536 2.9292512 5.044655 0.27161407 0.5876145 -2.4203546 10.348678 4.1491213 -7.9707866 -6.373807 6.8408723 -3.0746574 -7.1714535 1.0607654 5.842077 2.8139508 -4.928633 0.5983411 2.0499735 3.370019 8.481875 3.3050368 2.3074033 -4.01071 -4.305972 1.116288 3.5380228 1.9029264 0.9575242 -2.9789257 -4.371533 -6.213196 1.3669173 3.2563822 -0.14089306 -1.3000052 3.457449 0.78616244 6.178681 3.9388654 1.2054186 3.5696366 1.2566705 -0.17035444 4.2144084 1.8395166 -6.2940254 0.44345975 3.3575878 -1.5498587 -0.09360668 -0.7838056 -5.86459 2.2626286 -8.711293 1.0893896 0.1884031 1.5028687 -4.499219 1.6975751 1.456271 6.0641723 -3.6422994 -2.9406192 -0.24651602 1.7580423 1.6238791 0.35019964 -0.91207594 -0.67149216 2.1347554 -1.0462787 -1.4885787 -0.11232912 1.632802 -4.826945 -0.018499602 -1.061598 -4.7561693 1.7745243 5.231382 5.1210856 -1.203488 2.401457 -4.2277627 0.1619906 6.4554853 -4.4272103 1.2623403 -2.5532162 0.24868785 -5.774107 -2.4127676 1.005643 -2.2591448 0.011340037 2.791806 1.8300631 3.793984 -0.729282 -1.1075749 0.44578522 2.2567458 6.7390747 8.043799 -2.5271626 -0.15267484 1.9754636 -2.1520226 -1.1184647 -6.4923387 -3.3332856 -1.010462 4.3368683 5.658035 -2.3522377 3.2157073 0.8101027 4.731004 -1.3618076 7.603546 -1.7520018 5.514976 -3.5177398 -1.1136483 -5.64675 1.8408334 -0.74501747 4.231549 3.5569	Tyr-Asp is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-aspartic acid. It derives from a L-tyrosine and a L-aspartic acid.
25244291	0.056825917 2.3699517 -1.7489185 -0.22735398 -1.2867075 -3.862385 -3.025492 0.52891994 0.20974284 2.7189665 2.0510616 -2.7975485 -0.31552923 2.1005867 1.5436418 -1.350315 3.178437 0.09494975 -5.4537416 1.4831033 -1.9485496 -5.278401 -1.8038828 -0.16921932 -0.62025785 0.871392 -0.9779982 3.2040257 0.7497269 -3.8030143 -1.6821527 -2.3540387 2.1281302 3.5256848 1.4337987 2.0561626 -0.44439778 3.2218747 0.58089304 0.81207407 -1.7732632 0.58093387 3.0548894 -3.340063 -1.274971 -1.2611481 0.0076472014 -1.007192 -1.6073741 1.1287458 2.9698021 -0.33300874 3.471965 2.44867 0.7172288 3.3680317 -1.210803 -0.6638454 -0.6027337 -1.2436252 4.2079773 -1.9945092 -0.9448252 2.091983 -1.3199116 -0.6414007 2.805638 2.8505065 0.4608106 0.71585536 -0.05408138 0.7759478 -2.1506627 0.036702536 0.74854696 -2.072208 0.7730253 2.3222725 1.49447 2.9945772 0.3610911 -2.391499 0.19621953 2.5963585 1.2963841 -3.18486 -0.043425612 0.74294806 2.4844933 -0.74444443 0.772013 0.12881953 0.41878176 0.049518287 -0.8924784 2.1294484 -0.3805776 -0.09798883 -2.9157827 -1.6498961 -0.15892097 -2.3907487 -3.2289648 -1.383172 1.7085829 0.9421247 -0.13587382 -1.9353043 -1.0271258 2.770264 -2.169402 -1.1191972 -0.9647137 -0.70433253 1.9797227 0.24988711 1.0877714 -0.4340967 0.91116846 1.8568863 1.3452634 -1.5419463 -2.835922 -1.1944604 2.3249648 -3.0543704 3.469869 1.6471374 -1.4124725 2.3729188 1.7277006 0.2638835 -2.8992345 1.9765749 4.7399297 2.5166001 0.8008078 1.4413955 3.5521877 1.6893119 0.41898924 -0.8037719 -0.011744222 2.0979254 2.7922575 -3.4110782 -2.4253163 1.1252939 -1.1406097 -1.1410242 0.6977153 -1.937006 -3.8746846 0.42052808 -0.46543932 0.3908392 4.0689645 1.1597532 1.225759 -0.7201685 -1.6013299 0.623729 -1.217569 -2.509921 0.29498094 -1.8935225 5.849948 2.1099582 -4.8392572 -1.1979661 -0.4046968 2.181609 2.3785126 -0.5165572 0.98563516 -2.0707135 2.4967148 0.40249565 -1.313018 0.83888 1.1822741 0.5916191 -4.57193 -1.6843033 2.698709 1.2108557 -5.803874 3.0450187 1.3681567 0.82364655 4.3973994 1.6333752 0.41515785 -0.39532316 -0.52097774 0.19148836 5.310857 0.16807893 0.3311689 -0.39333394 -2.4925272 -2.4456348 -0.094933026 3.0960813 -0.50179094 0.1468193 2.2826197 -1.7904301 1.5046552 0.9023627 -1.1809224 3.2571359 1.1863418 -3.1572042 3.6023881 -1.1645206 -3.0503516 -0.8876456 0.3649575 0.13744614 1.8050812 -2.5075383 -2.1258414 1.0335253 -2.0774486 -1.7236428 0.44445816 -0.33988982 1.2972817 -0.21346217 1.9428147 2.921679 1.3363739 -2.0438511 0.0696301 1.011681 2.2761974 -0.51931655 -2.5970647 -2.9647927 -0.71765304 -0.23627192 -3.514693 2.299856 -1.7486581 -3.6384666 1.2012793 0.40744168 -3.7407577 -3.081019 3.2172918 1.8543909 -1.5132159 0.7862102 -0.44252497 0.47123688 3.0198116 0.020809345 0.34587118 -2.2417464 -0.493652 -1.9717984 -0.99367595 1.5559652 -1.8362046 -1.6175662 0.9844999 -1.738476 0.5918531 -1.0368723 0.7038927 0.069043994 0.3427187 3.494245 3.983417 -0.5154323 0.035889342 2.304298 -1.7480156 -1.4978814 -3.8994548 -1.3801112 0.21886243 2.135159 1.4513807 -0.7419807 -2.2307606 1.318139 2.0471976 0.13817455 2.4675565 0.033861443 3.7556183 -1.0746157 -0.116432294 -2.5967307 3.0577953 -0.045977272 2.0485873 3.116116	(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid is an optically active form of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid having R-configuration. It has a role as a bacterial metabolite. It is a conjugate acid of a (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate.
189562	0.736729 10.370515 -3.6656094 -3.3202507 0.9606468 -8.128173 -11.812465 3.5191276 -4.0331655 2.317879 7.033057 -8.375405 -1.5526253 11.931391 1.9127665 -1.7702591 4.2676783 -0.10090455 -12.819857 8.376566 -10.265596 -5.665237 -5.535688 -7.310747 -2.8400807 4.507453 2.372621 10.91502 -0.32756373 -2.7735987 3.9083939 -3.5250287 3.1298776 7.0334506 2.9195368 2.6680212 6.030089 4.620886 -4.8940372 -3.0793095 -8.050367 1.9217035 4.2706113 -6.259926 -1.5404423 -7.5562453 6.4693985 -5.1091375 -0.96334445 7.3254733 6.4984746 1.2818135 4.009435 2.4628353 -2.6592083 3.127683 0.5501231 -0.6578629 -2.4380054 -2.147351 0.707966 -2.1639466 -0.92530894 3.9878771 1.6389515 -1.4831753 4.332637 0.8379905 0.6472411 1.7272052 0.40706936 4.3991632 0.77911997 0.021089539 -0.15089487 -3.4887416 -2.5621905 11.324249 10.845366 7.3549204 0.37297088 -4.4271255 0.46818638 0.9783533 4.704636 -8.521351 2.6442335 -2.5001519 17.939615 -5.567316 -2.3371258 -9.27348 -2.6467886 -1.0321572 0.8837284 4.484871 -0.7543165 -0.45555884 -7.093196 3.0416794 2.8986635 -9.077004 -8.514487 -3.4172287 4.8565345 5.117198 -3.6045864 -0.98990417 -0.7695321 4.2260046 -5.858853 -2.801809 0.5665641 -1.3826377 10.106664 -7.1031566 -1.7865384 1.2322294 2.8693116 8.231368 4.2450447 0.17057249 -8.95469 -1.0960199 7.867986 -9.974816 9.116993 9.036838 -4.8092103 5.7171073 8.252258 0.4647582 -11.921751 2.0906513 13.932978 3.5544517 -0.21326119 -1.1209227 5.345965 6.0103407 -4.1467543 -0.61096907 3.1312656 8.08785 7.1697965 -12.02251 -4.0701747 4.3450875 -8.123387 2.9126627 4.4060683 -4.6637917 -11.701675 4.849305 -2.8263142 -1.3313217 10.931927 3.8875027 1.1651624 -8.294681 -3.6198115 -2.3075783 -4.58498 -6.4191084 4.2635593 -3.4223619 12.068021 0.42735595 -0.9197066 -3.0357134 -4.4381137 -0.4942945 9.110262 -4.5559077 1.4439375 -2.6210365 4.482274 3.7428708 -6.314663 1.6743453 5.904155 1.184213 -8.654101 -1.1275446 8.677771 0.58824074 -2.9720283 0.18032289 3.3117647 5.1446595 7.2516365 0.95383686 0.0049027205 -2.034211 -4.4859123 -0.48017788 5.505151 -0.39209664 0.68822145 2.2754016 6.0120406 -5.294268 3.879302 4.905498 2.6432607 1.2759203 -3.5648663 -3.9474916 3.613253 3.387978 0.82238483 5.193376 1.5409768 -2.0625525 6.190457 4.163105 -1.9842169 0.19745971 -4.4079075 -2.2062302 7.4783325 -9.604536 -8.159683 -0.4033473 -7.749074 -3.99581 2.4644516 -0.5979819 0.2699431 0.9829578 1.9299681 7.76418 5.728234 -3.8439345 1.793241 -0.0964296 1.0935254 6.098815 -0.46564138 -4.8837233 -1.2338468 -8.166798 -7.066974 2.8428571 3.4302795 -2.1481998 3.511595 2.0603561 -6.256464 0.03227578 6.4382925 10.304091 6.4549966 4.3432155 -6.098507 0.048975214 7.790531 -7.311903 0.048269413 -5.600415 -3.55053 -2.247912 -3.0599163 3.2775862 -10.626611 -2.7089486 1.4780204 -1.9701412 4.2597322 2.230407 3.5046747 -1.7579165 -2.722511 6.162919 14.341423 -1.9626678 2.1143024 2.370648 -0.38214716 -1.064104 -11.757843 -4.9460535 -3.8236785 8.326199 8.034088 -5.82618 -6.0318446 -0.55865175 9.658571 1.1868504 1.2384672 -1.6285504 13.838403 -4.7725024 1.4062337 -13.16906 2.0836024 -2.7719636 2.4856853 9.042897	(S,R,R,R)-nebivolol is a 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1R,1'R,2R,2'S)-configuration. It is a conjugate base of a (S,R,R,R)-nebivolol(1+). It is an enantiomer of a (R,S,S,S)-nebivolol.
49864133	4.931183 6.3452935 -3.3068266 -1.4874563 -8.386625 -6.859096 -8.557415 0.08648914 7.6319027 10.811752 9.990278 -6.588579 -2.709421 13.477898 3.726323 -2.5485404 17.107752 -0.16368547 -18.049608 4.277257 -2.36103 -20.799963 -13.778837 4.4071093 -9.871933 0.7864208 -0.58256245 16.820473 0.6102525 -11.568539 4.2897916 -3.9417896 -0.39924556 9.935008 14.135395 -0.36469275 -0.9416892 7.3147106 -6.727685 -4.4833293 -6.6409464 7.026512 17.748398 -7.4412775 -1.7055385 -7.4604716 1.3005192 -1.2316135 -4.463385 4.7590656 12.0673 -8.137876 10.381227 1.5050513 0.85781723 13.263237 -5.86267 7.530413 -1.8459939 -0.7471484 13.70503 -8.88956 -7.7741814 18.475824 -5.63377 -5.487683 10.264156 10.071703 4.2601867 -3.2077193 -9.749696 -1.1345385 -9.585278 0.48181283 7.982964 -3.8766048 -3.0886588 16.325254 6.5465136 9.252974 -2.7693205 -2.3206708 3.407844 11.817668 0.8358529 -9.179688 6.6408033 -7.0260935 15.556035 -6.848483 6.6745486 -0.81115305 -5.3254385 -0.3147017 -7.531257 7.2324843 3.3739135 4.981191 -7.0591373 -5.8390017 0.119289026 -13.509544 -12.36978 0.3211038 14.88177 8.337787 -3.5421903 -12.341286 -6.0548296 9.247108 -10.9442 4.851252 5.347402 -2.9180381 16.162321 -4.2372804 -2.7481413 -3.7804065 9.961624 10.978825 3.241215 1.7949624 -8.184394 -3.2255852 14.181928 -17.98387 13.883279 5.712283 -4.592591 12.629799 1.5201405 4.432144 -12.584702 6.1274076 19.804203 5.22967 7.653329 3.9542058 9.428601 13.81086 -1.118553 -2.167396 -0.74257714 5.46239 3.6194568 -6.353057 -9.138528 5.8165326 -7.9657154 -8.046033 -2.9446328 -1.5253644 -12.737806 3.972168 5.155749 -3.2705424 9.346229 4.459424 6.097619 -7.6052275 -6.3435864 2.1042116 -7.420917 -5.0088835 -8.446949 -0.608202 19.329887 6.7472234 -16.06396 -9.710508 1.9402325 9.253154 4.509662 -1.7374731 -7.030057 -5.009247 1.6991397 8.260664 -1.111006 7.408107 -8.850361 5.1395235 -15.432948 -2.1133695 4.2713532 1.9736968 -8.87963 6.332504 5.565723 0.19041058 8.476296 4.6532545 2.535717 -3.4368682 6.614198 -0.047560897 14.449894 -0.2801985 2.9051769 5.8054247 1.3008347 -1.2944112 2.5152717 15.0455885 5.2450495 5.340975 9.696481 -4.9637504 5.390322 6.5146832 2.4908216 -0.3358803 -4.599162 -12.302433 3.6085994 2.7204902 1.4174151 -0.92061454 -1.8695246 2.4426854 6.3106594 -14.821263 -6.1189265 0.47477257 -1.8530238 -11.504345 -1.3198704 0.9334745 3.9523304 5.7374797 2.2918189 3.8679707 8.292808 -0.8125404 0.717613 2.240918 2.9646485 1.7005682 -6.057503 -15.510963 -5.64031 -3.649734 -13.819054 3.688063 -4.9673557 -6.7240505 -0.04521118 4.618116 -8.697919 -11.304218 7.0976 2.273209 -4.89606 4.2933235 -0.49674156 10.507768 6.9073877 -4.6615047 0.9845806 0.3925932 -10.080924 -1.5273823 -4.865102 3.705846 -6.255636 -8.863945 1.0700922 -2.8711433 6.043276 -0.8340198 4.358323 -5.432358 -6.4163003 11.71103 13.137209 0.09194353 0.6206976 7.3229284 -4.7449727 -4.801076 -16.582394 -5.5361657 -1.2313743 9.689669 3.3692055 -9.156429 -18.45209 1.056747 15.223736 7.1390724 5.596432 -4.119133 22.766184 4.226928 -5.717995 -18.226748 7.455175 -6.332363 2.5114763 11.767711	Physalin F is a physalin with antimalarial and antitumour activities isolated from Physalis angulata. It has a role as an antimalarial, an antineoplastic agent, an antileishmanial agent, an apoptosis inducer and an immunosuppressive agent. It is an enone, a lactone, a physalin and an epoxy steroid.
132282519	-9.3069515 16.877996 -18.379505 -1.019915 -13.10957 -18.772493 -4.9084325 1.4337755 -7.3200164 5.762276 1.0649915 -28.159832 -0.5024049 7.758468 -11.650709 -2.984858 3.584403 5.5130496 -32.735065 10.203913 -22.695997 -20.662958 -11.28118 -22.200388 -17.99734 10.691368 6.659396 22.686056 -13.753501 -18.55589 -1.1566231 -12.692801 3.2782767 26.846024 26.993172 14.788077 -13.391853 0.829054 -11.354606 12.361759 3.2710702 0.71766126 -9.677001 -5.6031356 -24.892149 -9.731077 2.7551894 14.514754 1.9663337 17.293827 15.072686 0.8502939 8.551681 14.246944 5.9042683 -2.0350084 4.9797244 3.4830623 -3.0375042 -8.6595745 -1.9021128 -8.313878 9.333917 26.20809 -14.341084 3.207878 24.88752 24.211214 4.4127207 -5.644936 1.8473257 20.585968 -27.332438 -14.263134 1.6447275 -15.091368 -25.288456 25.20499 18.197197 27.240337 -9.734916 -13.966905 1.9852024 33.11505 7.50295 -10.91032 5.6122313 2.8347833 36.42762 -16.75539 -3.780702 -5.454171 1.6628395 11.217836 -17.568089 23.071766 1.2839882 1.9442698 -8.923596 0.17916486 2.7938547 -11.600379 -27.430443 -7.1255436 22.108118 -2.126456 -8.009829 -3.9894044 -7.8186145 29.684069 -15.53034 -20.05394 -27.71911 -6.2673545 17.95177 -8.11951 6.735773 10.906273 16.067345 25.621006 10.3966055 -2.1158953 -23.392822 -6.850858 20.876272 -31.136404 46.297146 21.655336 -4.320106 23.371994 30.92863 -13.508932 -27.080496 20.70673 37.34551 -2.1765032 11.431443 6.2353153 35.279636 18.026327 -7.5176587 -11.796747 -3.6347272 24.158022 30.298159 -19.89268 -13.331091 23.283705 -17.674355 -6.5141253 -0.69457996 -3.732238 -46.01006 8.075888 4.957318 -13.091788 33.244972 12.308476 21.96409 -21.496058 -23.055836 10.486359 -29.951412 -13.882222 6.6937494 -15.914743 36.16765 25.737846 -17.553669 -13.226223 -10.226534 24.219048 13.967044 -2.6534264 -8.30877 -15.296557 22.717794 35.34084 -17.29142 -8.7184105 3.2706704 -2.3448575 -18.931313 -7.9096165 21.042313 -8.814883 -5.9155507 14.284535 20.166454 6.5911636 22.939203 26.73531 12.898373 -12.574157 -3.9818513 9.3407345 14.9170685 8.823412 4.5805564 0.9733765 -6.378536 -13.322311 13.20467 25.239796 -0.079433516 3.1745117 11.102393 -12.903279 7.0640883 3.839031 15.72691 2.9245675 9.661781 -4.5683746 19.349539 9.317522 -1.9029906 -6.7357407 -1.9633244 -2.8263814 7.6297007 -17.32258 -15.136095 3.6673787 -38.525097 -9.68265 -7.004162 -3.1538007 -14.936855 6.38056 1.8313174 11.517585 -2.4202576 -5.949551 7.5433283 -3.4970176 16.865784 -3.0074224 1.5476991 -9.867617 -2.7052052 -9.485199 -4.0675664 0.7614845 2.0224323 -11.894107 0.2388834 -3.0430856 -6.687405 0.5714186 34.806732 9.855614 -11.758758 14.828914 -11.755187 6.446637 21.894482 -17.40014 -3.084526 -2.2916825 -3.9359388 -18.090118 -25.6844 1.2063338 -11.55094 5.925255 11.842957 2.5566325 19.59261 0.42666215 -1.0703961 -13.437446 -5.1357574 13.108754 17.134434 -4.0879383 4.4174 0.77359855 -5.4611726 -19.535221 -34.996902 -3.151258 -7.193448 14.190376 25.173115 -12.439737 -11.947144 5.73532 27.479836 4.067874 12.584146 -15.616263 31.000153 -15.6045065 -5.588478 -25.089417 7.0099206 -6.042446 1.1636088 12.043573	Malacidin B is a homodetic cyclic peptide that is malacidin A in which the (2E,4Z)-8-methylnona-2,4-dienoyl group has been replaced by a (2E,4Z)-8-methyldeca-2,4-dienoyl group. It has a role as a bacterial metabolite, a member of calcium-dependent antibiotics and an antibacterial agent. It is a homodetic cyclic peptide and a lipopeptide.
136259617	-1.2407243 7.764982 -2.9442236 -3.8392484 3.4251375 -5.2258625 -4.7019644 7.474733 -0.025057837 2.9571233 4.462707 -10.159434 1.031233 6.498566 0.1124371 -4.1951365 -1.2885704 0.21348508 -14.242239 3.450072 -7.389248 -5.4943414 -6.015513 -7.633596 -4.445881 3.2073812 0.23426822 4.6798625 -2.1424122 -6.2259965 1.5219207 -0.5416475 3.533098 7.1223817 5.5374975 5.25679 -0.54799324 6.613138 1.7208782 0.54253125 -1.1309392 -1.4147962 -3.451797 -3.067444 -8.19362 -0.3397625 2.2330256 1.3262689 0.06114602 4.407063 5.1755877 0.2572784 1.7655389 5.715736 2.496012 -3.9713416 2.1395655 -3.4028535 -3.4187374 -4.0082135 -2.5146978 -1.9676507 5.2797985 4.44819 -3.3863387 0.63634396 0.96487916 4.226029 -1.6592067 2.6758945 0.9025687 1.2675661 -7.4427 -1.6048036 -3.1744041 1.5020602 -3.9106793 5.1584663 4.8407483 5.981734 -4.090328 -5.6322474 2.0880482 5.3205643 -0.7208692 -0.027366057 2.2568579 3.2269135 6.010354 -4.647441 -3.4106534 -1.4551023 1.4497185 0.746642 -0.97516894 0.9764587 0.25070828 -1.7851012 -1.9185168 2.6628978 0.8196113 0.5938452 -6.235053 -1.4719245 1.8396853 -1.304873 3.2204025 1.4477764 0.37583524 5.270099 -4.9674253 -2.523674 -6.151389 -3.781656 6.702114 -2.7385542 4.8823442 3.0003839 4.788384 8.684913 6.093062 -0.8659362 -11.466257 -2.0737295 5.8375506 -4.9393206 11.762108 4.5515084 -0.12750971 4.8029675 8.718526 -0.2656446 -8.016849 4.7081895 11.183382 0.24137 0.06924633 -1.0300393 11.896024 6.1730404 -0.7941073 -3.2098968 1.1212801 8.554977 8.562285 -6.969896 -4.7608395 8.195811 -10.609261 0.82660663 6.72785 0.5964904 -12.3882065 1.2442254 -3.3947842 -0.032366663 10.226867 4.4767823 4.988732 -6.354045 -2.691334 -0.86510295 -8.802127 -5.3437414 5.4126153 -7.84515 10.374338 5.4811096 -1.2072344 -0.23520167 -1.6262432 -2.0271122 6.274643 -4.2461824 2.2526538 -2.788327 8.316812 1.7838192 -3.2097654 -4.3384094 3.4324393 -3.577845 -1.1755816 -1.7530158 9.639177 0.4037759 -2.6165023 1.0492756 3.398461 -0.26461348 10.556459 4.253686 -2.3672123 -3.506473 -4.902643 0.8733179 -2.3131645 -0.59638965 1.1824441 -3.540704 -0.45047373 -5.929218 3.5451279 4.6340303 0.7029962 1.511038 2.2419763 -2.4905128 7.2962217 2.8048542 0.75483584 6.8639703 4.6034555 4.828456 4.887927 4.6667647 -1.9624882 4.345716 0.7039051 -1.8436767 -0.5485377 -9.586179 -6.6165657 1.9516803 -11.502395 -1.8949549 0.85380304 -5.036006 -0.5522359 -1.62156 -4.242054 5.8078246 -3.7514672 -4.228066 -0.09495801 2.248983 5.1143417 -0.18571508 4.103575 0.7300547 3.0764406 -5.8264136 -2.593033 -0.88687646 2.1428537 -1.9881021 3.5588648 -1.7663393 -1.0633516 2.2854195 7.2136145 2.127304 2.7514055 3.4400754 -3.8822405 1.3511311 4.691659 -9.259825 -0.21643071 -4.2898045 -0.98647773 -5.9801574 -5.223658 3.5247393 -1.4293886 0.8060508 1.8371114 1.1415917 3.7097006 0.019900225 -1.3502935 2.8658028 3.1118925 3.7860017 8.676856 -2.353395 3.0002043 -1.4680094 0.16403486 -2.4570355 -3.592347 -4.8177967 -0.28955835 2.307759 6.583987 -3.6466093 1.164583 0.49432617 3.1324837 -3.8061023 5.1537595 -1.5360527 5.248549 -3.120644 -0.846468 -6.062603 2.0780694 1.7314181 0.25063834 2.3715827	N(6)-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-D-lysine is a D-lysine derivative in which D-lysine is substituted on N(6) by a (2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl group. It is a D-lysine derivative and a D-alpha-amino acid. It derives from a 2-aminopteridin-4(3H)-one.
71464505	2.4677 7.090337 1.8558152 -7.486412 1.1687565 -9.007755 -5.2789946 1.7195756 -9.973723 6.5834103 12.347273 -9.560487 2.9180865 3.291544 1.0517302 -4.5956354 0.9426374 4.735442 -15.584157 3.7209606 -4.154291 -6.0305142 1.1590841 -9.752735 -6.333967 6.5425324 1.5881613 14.067067 -4.714063 -9.692357 -0.0889735 -8.878658 -5.516705 5.066048 12.810561 8.985316 -2.4608629 14.144395 -0.07278851 9.257249 -1.9807602 -8.495764 -3.6704392 -1.8715456 -12.524583 2.8096716 1.1095711 1.2718332 -1.8834726 5.6683655 10.540666 4.599359 9.158289 3.4170058 6.632029 -6.70231 1.5490973 1.114725 -1.4010127 -5.727698 0.88067824 -11.906268 2.5998075 12.5319 2.3053799 2.8447812 3.6906753 -0.5212189 5.5388823 -9.096944 2.809597 1.2209991 -6.906985 4.27233 -2.0343103 3.8803594 -6.1651073 7.3996935 4.10176 5.79169 -6.0232916 0.14288819 0.52783865 10.12097 3.8769097 -2.927253 1.7997419 2.2368329 12.23798 -5.901514 -0.24026982 3.4354348 7.793981 -2.1646454 -3.3810067 1.7642998 1.2670546 1.3224014 2.3682601 4.1898775 5.791076 1.1807034 -4.9815173 -2.8119197 -11.268814 4.0490274 -2.410783 -1.5284168 4.671596 10.905069 -8.074079 -0.12138682 -14.178114 -3.9030414 2.1496205 5.3475046 -5.102659 8.37182 6.655529 8.207967 14.9913225 -0.55521256 -0.30958387 0.17327115 6.877966 -22.514826 13.446483 18.589586 -4.767002 10.511373 12.23912 -8.144408 -6.775458 3.8170462 8.259295 -2.8086784 3.1474402 0.5464569 16.474958 2.867777 -6.443975 0.28518155 1.7638484 5.6212916 13.076682 -16.714262 -1.174075 10.588156 -8.505777 -0.5312432 0.91669077 -1.9747308 -15.173901 2.7903583 -3.607547 3.7600522 2.767974 10.42202 17.183577 -2.9813342 -11.640436 8.161143 -2.8969772 -8.780925 9.549033 -1.9454848 4.493118 12.006492 -3.5642161 7.9591517 3.3357344 11.543443 0.56923056 6.349545 -0.06638338 1.9026113 17.333174 5.2500014 -9.666697 -10.975362 3.0974154 2.7818952 -6.686622 -3.3252258 8.443488 2.6876698 -9.35491 2.2572498 5.558839 9.337094 7.3575296 16.272366 0.37078878 -2.6402373 1.3764076 3.7727804 5.7393136 6.598047 5.6842165 2.128771 -3.5886831 0.45722884 3.0501661 0.55853593 5.7312493 -4.453247 2.2606719 -3.9928737 5.3056684 0.85244375 -4.121422 1.5441868 5.4065557 -8.039386 0.76875603 -1.3444719 -1.8229717 -4.6578417 8.591835 -4.4347944 -3.4253545 10.697492 -6.1298785 4.2941236 -19.172369 2.3096805 -8.492686 0.46257287 -5.3997893 5.9771986 8.088678 4.606092 -3.4198709 -8.696659 7.11739 1.0005879 12.899591 -3.0180054 -9.399841 -4.6355705 -1.9938375 0.26740935 3.3100822 -3.8576412 3.220799 3.4654212 -3.0607007 1.2506434 -5.181365 9.654825 8.876697 5.3449 -1.4934235 2.5798295 2.561286 -4.1065264 11.096272 -3.1776145 -7.3802032 -5.3506165 6.42224 -7.3074884 -2.0901268 -5.974685 6.380444 3.8398192 5.29282 -5.273823 10.345726 -3.1363752 -6.1242557 -2.4140022 2.6593337 5.811193 2.7682369 11.733722 -0.92747486 -1.1012731 6.2838645 -7.705197 -7.500224 4.093241 -3.3760462 2.578931 8.503471 7.6213813 4.017066 -5.44611 5.733472 3.6422288 9.40137 4.220498 7.175419 -5.0769706 4.109431 -8.827402 0.20460376 4.2029023 3.4736204 4.570088	(9Z,12Z,15Z)-3-hydroxyoctadecatrienoylcarnitine is an O-acylcarnitine having (9Z,12Z,15Z)-3-hydroxyoctadecatrienoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
86289162	4.8458266 8.357458 2.2849138 -7.658832 -1.922128 -6.05237 -7.115463 2.018762 -12.525247 8.770413 15.178887 -7.81876 5.1360235 0.58690804 1.1201987 -5.0780635 4.460526 7.9924607 -12.630683 1.922225 -2.0469859 -1.6017021 0.8446436 -12.076664 -5.7258787 8.119769 2.294728 13.314786 -5.6851325 -7.104129 -0.30829617 -8.152275 -4.3124757 5.337584 15.4965925 8.57545 -1.3890764 13.1568 -0.6881819 8.612747 1.6568413 -13.043336 -2.0438342 -1.5808152 -10.5956955 3.3858216 -0.9865012 2.1874619 -3.8313959 5.3503895 11.060981 7.028374 9.554779 8.104358 3.9188857 -7.606946 -1.2374221 0.117738664 0.44828135 -4.714779 0.24565667 -11.998712 -1.8477 14.85159 5.3571053 1.1024077 1.8829426 -0.6767468 5.9588 -12.183457 4.7766023 -3.2410674 -4.6889515 2.1772857 -1.93206 3.7800624 -2.6643565 9.425084 4.5295224 2.3029075 -5.0251107 0.10966313 2.9393036 12.711328 3.0215118 -0.32803997 -1.5945834 0.3734009 12.291113 -10.249095 2.8675885 5.6908054 9.942564 -3.8082957 -3.0590575 -1.404745 -0.7250089 1.294187 2.9244385 6.3499627 5.79262 1.9702421 -6.574687 -1.0159161 -11.285728 7.7076564 0.17723279 0.9923838 6.3799224 9.5652485 -5.8684754 3.3327973 -13.564445 -5.6980953 -0.6384711 2.6128812 -8.043767 8.374038 8.358183 11.286544 18.113955 0.5157336 2.5417724 0.7753862 10.8435135 -22.832308 10.711551 16.31972 -4.6492524 12.32905 12.870445 -11.055652 -5.1290865 2.912368 9.425203 -4.911982 6.0316777 0.119833454 14.53335 3.9006414 -4.286538 0.44837603 3.8659482 6.1056376 11.212571 -18.525404 -4.8458943 12.843176 -9.325614 -1.2158992 -0.52379394 -2.314031 -12.0050125 2.3104806 -4.193117 2.4832497 0.88527536 10.779764 17.42998 -3.126418 -13.221097 7.266478 -2.466573 -7.0126147 12.183522 1.3241254 2.014482 13.265759 -4.310759 7.8328986 0.63840777 8.609772 -1.0899038 4.4496765 -0.039327696 2.2280643 14.401184 3.376463 -9.208018 -8.005071 1.262863 4.013345 -4.9305005 0.108069174 9.297007 2.6182518 -5.0902185 -1.2966433 5.799849 9.965243 2.5701084 13.921572 -0.1344392 -1.5350856 1.7348619 6.7558203 6.6515436 6.1868668 7.6301 3.1219852 -2.1501293 1.8971916 3.23738 0.67469555 4.2238894 -8.050676 1.342654 -5.3519397 3.0286279 -2.9555535 -5.838304 2.6872215 9.559602 -12.270183 4.92035 -5.1217594 -0.39869228 -8.887637 7.468985 -5.187197 -4.8416133 11.482168 -7.992883 4.5617037 -21.295155 5.933468 -9.159964 -2.8405333 -7.278721 7.150819 5.1641374 1.9562271 -2.5418189 -6.8959074 3.6690776 0.75695163 13.638326 -3.4272995 -8.955435 -5.546176 -2.493138 -2.604595 2.4414697 -3.2543054 0.13721888 6.034655 -1.4601877 0.75540483 -5.2969437 15.153755 11.107606 1.6331222 -2.0502968 2.6408331 5.1889167 -6.4840236 11.800969 -4.2171497 -11.601141 -8.0873995 5.86955 -6.1606174 -4.291109 -5.468632 3.2371695 2.2279704 7.0208554 -6.476351 11.138072 -3.167936 -7.659545 -2.8068533 1.1560992 4.01048 -3.2413104 15.873376 -0.75657666 1.4789305 9.703752 -6.7249017 -8.855867 6.607336 -4.930266 1.1391749 9.548066 10.037855 2.2721338 -5.537513 8.200163 9.337962 7.310426 2.966503 6.055052 -0.8363951 5.4272046 -2.2769148 4.084163 1.0722308 2.0983415 2.703649	(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoate is a hexacosapentaenoate that is the conjugate base of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid.
644105	1.5129662 12.835146 0.22403684 1.5657182 1.7555044 -20.172766 0.9271165 6.090917 13.052865 3.4357233 3.0375233 -7.5949116 -6.4388494 13.891096 2.7870965 -1.065144 6.4769564 -2.451751 -24.56131 13.089113 -9.05683 -13.094315 -12.725381 -4.8154454 -10.677304 0.4042926 -0.99920565 9.322122 -0.7647863 -6.8360496 0.9521179 -0.044973247 5.211207 8.67646 17.220919 1.3522022 1.3664587 7.819454 -1.4408803 -3.6721919 -9.824782 6.184164 -1.806636 -3.2913697 -8.032181 0.2527405 3.8998492 2.9503748 -0.97200227 10.947686 12.362085 -4.2138677 6.850129 4.162532 11.630247 -2.9562116 -3.8366532 1.5187935 -7.5000176 -3.483839 3.104008 -5.728567 4.1133585 8.653865 -5.8277607 0.1779159 2.679725 4.7630515 3.6412992 -5.5313125 2.3782258 5.5530887 -11.2521305 6.0544167 1.2867038 -2.9036367 -15.686721 12.520356 2.3488724 3.9339006 -5.5670576 -9.786654 -0.84661764 2.5303202 -1.0286226 -2.476943 11.332298 3.540629 8.918417 -7.2822304 -1.8371067 -3.6019826 3.0590048 1.7060332 -5.707877 -1.2009242 9.975069 -1.5345064 2.5008757 -3.2011263 6.6841655 2.6189106 -14.283591 -2.3428469 8.5968685 0.99742097 2.386808 -1.0576496 2.4836397 9.692939 -9.545685 -1.2710271 0.40380442 -1.289865 16.076185 -5.921204 -2.6290708 0.7329507 11.622783 6.9125457 10.544799 0.5506342 -18.460783 -3.6232624 7.7432 -16.876507 17.6494 10.303643 -6.9193616 11.950635 2.5896988 4.199809 -14.296044 12.824046 24.013464 2.9553301 10.847515 -0.36924225 14.199072 15.58953 -1.0386817 -1.8315383 3.070219 6.210458 21.378168 -6.0978475 -5.272272 18.67125 -13.302782 2.0931993 12.299917 2.9696126 -17.446772 0.31137088 -1.5461469 6.6046247 18.074816 10.929251 15.099788 -7.796596 -12.359776 0.5314014 -15.95522 -2.292929 4.1576133 -7.448835 27.696949 6.5007377 -10.8015175 -3.8132005 8.066289 9.034717 10.114784 -5.3116403 -1.4392765 -2.0013623 14.527523 6.9311266 2.25659 4.998749 -7.056118 0.27727595 -9.229546 -1.1819829 6.0289793 -3.9930987 3.78027 -7.1327224 1.3610145 -5.5019464 10.086605 5.7907815 4.713396 1.1300339 -2.9481673 8.739575 3.955626 -2.4677794 -4.0334334 -0.08193922 -3.520844 -5.145684 7.646982 12.444279 8.174993 4.361349 -0.008432247 -3.2997048 4.6326675 9.69333 4.862052 -0.066019624 -6.1116977 2.0081704 -2.9386396 7.214949 -0.1896045 3.9673862 5.4167876 -5.633109 -3.9390745 -10.092796 -3.8027565 5.5147986 -5.0488825 -10.505922 -7.628389 -0.6171651 3.6937807 -3.4310386 1.7957042 5.4402328 1.7079928 3.9213133 -5.35597 -1.7700336 11.139075 -0.5622557 -8.373052 -5.674745 -0.16414887 -5.5158014 -5.2809167 -1.3604763 9.233378 -0.8574471 1.6741275 -5.2099657 -1.6483473 -2.8304176 6.855771 5.0056505 -1.0722625 4.090885 3.1592498 9.966103 -0.4104047 -15.779319 -5.988775 2.8141887 -6.541678 -3.6302667 -1.4185566 0.6142936 0.77039313 -4.993445 5.106095 1.3842337 4.6018205 -0.6844561 2.3361487 2.7484481 3.1860514 -3.6512284 16.074207 11.445922 0.94788074 -9.4102545 1.4706147 4.883738 2.3655097 -8.06739 -4.3917847 1.0397425 7.016034 -11.392145 -4.496076 -7.5102835 8.96034 0.78189266 1.4596416 -7.37175 16.759882 -4.791771 2.6942406 -11.245529 -4.4464526 -2.151346 5.21732 5.752362	UDP-beta-L-arabinopyranose is a UDP-L-arabinose in which the arabinose has the arabinopyranose form with beta-configuration at the anomeric centre. It is a conjugate acid of an UDP-beta-L-arabinopyranose(2-).
124079395	2.3663218 7.3269544 0.3692633 -0.92978835 -3.6455746 -13.503891 -1.3923963 -1.7778231 9.657279 5.642611 1.626468 -5.522909 -7.688995 12.344575 4.9178796 0.9475708 10.288986 -6.170365 -19.426785 10.117269 -4.927965 -14.096861 -9.727479 -2.7672908 -11.606028 2.2679622 0.900417 11.642441 2.735577 -5.093486 3.059027 0.21587774 2.7052045 10.204278 17.591984 -1.4743179 -3.1749082 6.873676 -1.2173276 -2.0980525 -11.562705 5.0077233 4.2951837 -0.4839329 -1.9346489 -2.2019076 2.1795235 1.9563293 -2.0309305 16.546705 7.21759 -6.6142364 7.958296 -0.4217155 10.616531 5.168801 -3.460027 8.719476 -3.682097 -1.0364867 5.0087137 -7.9965878 -1.6147707 9.965786 -6.0062876 -2.528454 3.932538 5.6383624 0.6876496 -8.706928 -2.9764416 4.8369007 -8.884528 2.6398137 3.3380175 -6.476545 -13.352296 13.882719 1.6319573 4.397372 -8.231071 -6.348176 -3.5411923 5.674165 3.6137965 -5.3454413 5.7440104 -3.010943 10.52617 -5.0315285 1.604443 -2.1810958 -1.6224223 2.0612092 -2.6042025 -0.39293268 5.9660645 2.7179036 -1.367432 -5.764559 6.8967013 -6.3662124 -11.597026 -0.8729876 11.311752 6.2770724 -3.7264383 -4.3503194 -2.0070913 6.377759 -8.749792 5.1978607 5.4035563 -1.4135748 13.719227 -9.346166 -2.9207175 3.6442952 10.802576 7.5944505 7.1831994 2.8082826 -8.600744 -4.6069856 7.0941424 -18.423952 13.866615 6.213529 -12.465647 9.001758 0.23050772 3.0813613 -11.879571 10.606252 18.03485 5.271615 6.413936 -0.8462868 11.999918 13.233437 -6.7616787 0.7563834 1.8703 3.2883842 13.70978 -5.80417 -8.908004 12.575391 -10.219422 1.1075594 4.3539476 1.3636467 -8.49409 3.0344224 0.82466334 3.576164 14.13138 7.493526 14.089584 -6.4651437 -15.672206 1.4033117 -6.5477047 -1.6178088 -2.0826206 -2.716529 23.083565 7.706025 -10.214616 -2.5063279 6.349289 10.062196 5.0599155 0.11432602 -2.916382 -0.099757984 6.0772324 10.323908 -2.7423475 2.050847 -7.5873575 2.5289698 -10.296541 -0.71630365 2.8344743 -3.0923402 0.98071766 -5.7665133 2.3672516 0.1365193 7.151653 5.508505 3.8248398 1.4552003 2.31379 5.448094 4.0670185 -0.11066745 2.463529 2.886013 2.8669584 1.4194185 6.645935 12.389176 5.4140997 1.7139465 0.6076344 0.6675621 1.2998511 8.237469 1.9119753 -1.6058306 -8.5909815 -5.0714316 -2.1201928 6.590299 0.5952971 0.12257567 2.0443664 -3.0502272 2.2494726 -5.683335 -2.4825609 5.9555297 -1.301586 -9.284831 -6.820767 2.222198 4.6670833 2.8555202 2.7397404 1.9790881 3.5663288 1.8511559 -1.0015442 2.59057 8.259025 1.235586 -8.49968 -7.3512387 -5.770504 -3.0233312 -4.5200515 1.789917 3.065667 1.230763 1.0603235 -1.7027535 -2.877315 -5.267904 2.2752986 2.4765935 -4.4588437 4.597475 4.4705577 10.304167 2.0766242 -11.576283 -2.9116151 3.48081 -9.14219 -1.7470651 -0.95574546 0.53119373 -1.8857 -4.87249 5.0839114 1.7607855 8.154741 0.025937647 0.47443074 -1.3042009 -0.43893075 4.286415 13.217487 7.6346817 -0.68942475 -4.1270328 2.308308 1.3276514 -4.2382946 -3.9553394 0.79413575 1.7083359 5.3064523 -9.316237 -9.190822 -4.431664 10.878226 3.8945584 3.0338569 -5.939024 17.931995 -0.55715793 0.5509807 -14.86557 0.082211465 -5.125821 5.116606 5.0497646	Pinen-10-yl vicianoside is a monoterpene glycoside with formula C21H34O10, originally isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite. It is a monoterpene glycoside and a disaccharide derivative. It derives from a beta-pinene.
56927885	-0.3313714 6.9431195 -1.422088 -5.785396 1.5928476 -8.06291 -6.7780256 4.7569838 -6.866539 3.545745 7.498446 -6.0402994 3.5767937 2.3705378 3.0856507 -4.371036 2.524007 1.5165176 -8.194897 4.9944243 -5.4142303 -2.8645515 -0.41364488 -8.791679 0.14413264 0.018331856 2.6806974 7.76613 -3.8274703 -7.2492857 -2.10999 -3.1112819 2.7209578 3.681043 1.5000851 5.50105 3.9124196 4.9790645 0.97277486 3.7314157 -3.5245245 1.8604766 2.5968225 -3.90542 -4.5757923 -1.4452133 5.6613884 -1.9671731 -2.9972787 2.3364549 7.7438602 2.2957933 2.1693773 3.5682745 -1.6415015 -2.5709047 -2.171459 -2.8095064 -1.7738084 -0.6681281 0.33494192 -0.072339065 0.53471446 2.8710172 -1.0926459 4.1797347 -0.55574924 -0.80405766 0.788495 -0.79207766 1.5817604 3.3158 -4.639296 1.7003381 -3.3540404 -2.3880982 -5.3366876 5.29828 4.710484 7.3533883 0.858181 -4.454976 0.054675743 1.6867142 -1.4422491 -2.0975776 -1.4898971 -1.5506632 6.9089184 -2.8505816 -0.66045874 -4.301697 1.4956475 3.181174 0.95022357 -0.58966464 1.2359132 -1.7373941 -7.963326 0.86430895 -0.86577815 -1.7247448 -4.6400237 -2.4925857 -0.12614185 1.9889203 -0.36348128 -5.642568 2.5861647 2.6619813 -3.2486932 -3.4012825 -6.4665546 -3.5768118 3.4662652 -2.8563352 4.12241 4.6401873 -0.029218376 6.9762635 2.680883 -2.1600728 -3.2700822 -1.847494 8.584173 -7.6932464 4.961516 7.348626 -0.061686292 1.495743 6.2550745 -0.42704394 -7.0219703 1.4240854 4.7126174 2.1368406 -3.481653 -6.4751296 4.9223537 4.672095 -0.8573335 1.7600025 1.2577302 4.433806 10.500644 -10.321471 -3.4784002 3.4293394 -6.2905483 1.5591646 8.339014 -5.9397497 -10.990719 2.868164 -1.4491968 -0.44388083 2.5946102 1.2997096 5.719488 -7.3037477 -5.1547117 -0.16431287 -3.2498276 -3.7667313 6.989148 -2.180155 9.34958 5.964094 -4.6686077 -2.0327654 -0.17355794 0.9998784 5.011325 0.713419 2.1310856 -3.1090293 7.87608 0.14758587 -8.331594 -2.4370205 8.73989 -1.9010221 -7.141776 0.29761147 4.496236 2.4991426 -8.3899355 1.2770507 -2.8641863 1.2912029 8.996241 0.67641306 0.37949622 -2.940475 -3.7052045 -0.5230228 6.547892 2.7556994 1.8641052 -0.79201335 -1.1902728 -7.8761096 2.0743887 3.7267091 -0.17633627 -1.0042136 2.1866813 -2.4891393 6.868692 2.4320977 -1.0257993 7.430923 3.8848643 -1.3657402 6.7086897 0.027882434 -5.363714 -0.7417417 1.7665544 -3.0551276 2.0283535 -2.784031 -9.879824 -0.47725582 -8.56146 3.1190004 4.2726345 0.75733453 -1.189517 -0.61216784 1.6653613 8.694062 -0.22577915 -4.186308 -2.9209774 -0.25652814 -0.9939636 -0.121365905 -1.4654745 -1.7929301 -0.023464099 -3.262077 -1.6851588 -0.60558146 -0.012388403 -2.047851 1.5874896 -0.58032984 -5.763478 3.967544 3.9899857 6.008391 1.9247487 -1.142045 -4.014759 -1.2149458 7.386173 -2.9785843 -1.4605187 -7.4270673 -0.31564826 -6.112748 -5.9390106 1.3197758 -5.3983197 0.090610445 0.19127315 -0.13775244 2.826702 1.0201173 -0.32830945 -1.6418821 3.4290955 7.5594583 6.272303 -1.319543 1.2691712 5.713462 1.0286832 -0.72581273 -9.100753 -3.9755445 -2.194632 5.688701 4.4710665 -1.559452 4.725596 -0.9172788 5.5299163 1.1153948 4.343489 0.48092908 5.7807145 -1.0684562 1.8645754 -5.240846 3.028833 0.95468056 3.1951501 5.4429264	(Z)-4-glutaramidostilbene is a stilbenoid obtained by formal condensation of the amino group of (Z)-4-aminostilbene with one of the carboxy groups of glutaric acid. It is a stilbenoid, a monocarboxylic acid and a dicarboxylic acid monoamide.
71728391	3.9539616 8.271553 4.4182305 -12.234903 1.5633006 -8.381767 -5.889038 8.500398 -8.681512 6.1347785 10.447127 -11.956109 2.9836626 -5.4918866 -2.9982777 -6.6310763 -0.025786605 9.984657 -15.474352 -0.9264674 -7.3605475 -4.2915163 1.5873544 -19.780659 -4.0196633 10.505651 0.73749614 14.358522 -9.597469 -9.380445 1.9860328 -8.970597 -3.1183693 8.818596 12.527049 9.194013 -7.787879 21.819635 -2.3933184 11.262976 -3.636275 -13.782925 -1.5187703 -5.5632453 -16.13921 -0.056106277 -4.120793 6.748393 -2.0798862 11.251425 12.050133 6.5588865 9.611279 8.720866 7.3621626 -11.641562 2.44453 -2.1113427 -0.018366382 -5.1389937 -3.1578708 -17.137398 1.3689846 20.442749 8.678102 1.7413586 0.20285094 -2.3891907 7.703765 -3.4881191 -0.2434273 -1.7668872 -8.212424 9.240873 -4.183364 0.785393 -3.2934852 10.921406 3.1453846 3.0676541 -10.961941 -2.3560987 0.46276933 11.714967 4.1632442 -0.07273859 5.569711 6.04619 20.313017 -10.990912 4.806127 9.497106 9.5781555 -1.6455967 0.7425565 -1.8967448 3.7207346 -0.29605934 9.1659355 10.522151 8.785627 6.503864 -8.468387 -1.6780322 -15.256288 8.012591 2.6978574 1.3023566 5.487154 14.662097 -6.9974647 7.6441894 -13.960462 -3.413574 1.4480605 0.19303769 -4.5959525 7.0513344 10.071821 14.356759 18.93387 5.148903 -8.665227 -1.5859355 7.363643 -25.124918 12.579518 18.747343 1.9866338 11.925264 18.378418 -10.871686 -7.022151 7.9659386 12.8564005 -3.6888318 6.3829007 5.3927064 22.235302 1.6174234 -11.5429735 1.6708634 0.29436207 7.409971 18.171957 -25.518894 -7.8622074 17.666191 -13.974418 2.4961996 4.4820967 0.3908269 -12.19216 4.452924 -7.9078507 5.881593 9.801944 17.337729 25.460861 -2.620847 -18.242596 3.77938 -8.893192 -12.216751 12.251407 1.2970808 10.662248 15.440079 -9.03594 12.835743 7.8906136 14.198633 -2.6572256 2.6884875 -4.482583 -0.808252 22.620733 8.915763 -19.763464 -19.89085 2.1071513 2.073794 -8.208218 3.0228987 11.439357 7.1970654 -3.547576 1.7799371 8.477765 13.859392 3.5136356 21.812132 -3.342531 -0.8939095 -0.2512814 1.9043442 4.1130896 11.552296 8.226259 3.4797683 -10.766346 -1.1153234 5.8769393 6.3200455 3.4295926 -11.552308 1.5321168 0.27890068 0.4769066 2.3845496 -7.9718704 -0.8994954 8.835727 -15.371809 0.6862532 -1.6618915 -10.134473 -4.37946 15.79303 -5.5254283 -5.7191815 11.378767 -9.683671 9.338906 -29.826439 4.708531 -8.787414 1.5972098 -10.71147 10.885984 2.8637753 3.8598 -8.602001 -9.443006 2.4130304 1.9584875 19.885807 -0.17552634 -8.914306 -0.022202618 -1.9292792 -4.1768913 5.617142 -4.2399626 4.953127 5.3142157 3.440116 -3.3180904 -6.579684 13.688562 10.661683 -1.6671137 -2.8278086 1.4960563 3.9698002 -5.7970977 11.072368 -12.204786 -10.717748 -6.6169996 3.4052548 -10.049772 -0.66004723 -7.1435246 9.826155 -0.10176924 1.0442784 -9.478586 12.609071 -5.9763093 -8.432328 -6.18696 2.6608114 4.598624 2.2002926 20.140797 -6.8240824 -7.5492787 12.145155 -6.658648 -9.09123 -0.03654951 -5.341629 -3.5355487 14.337417 7.9304824 3.2184818 -4.6850343 10.932818 9.384535 13.8819 4.1268477 11.080048 -1.1813003 7.1263742 -11.995243 8.622012 -0.93166935 6.2514434 8.739324	1-myristoyl-2-oleoylglycerol is a 1,2-diglyceride with myristoyl and oleoyl as the two acyl groups. It has a role as a Mycoplasma genitalium metabolite. It is a 1,2-diglyceride, a tetradecanoate ester and a diacylglycerol 32:1. It derives from an oleic acid.
70679181	4.359398 9.24894 3.062195 -13.018804 6.3281994 -12.136913 -3.7942553 10.399957 -8.493863 5.4312744 12.35481 -17.69465 0.6119793 0.7121265 -2.1264346 -8.381225 -5.8544903 5.6350584 -20.958838 1.6825211 -13.627061 -12.033407 -3.5213592 -20.687973 -8.598838 14.621189 1.0612099 16.575016 -10.46699 -13.942433 1.8087397 -10.188372 -3.4668548 11.526365 14.34015 12.396461 -8.609326 25.732716 -6.226596 12.24025 -6.1745586 -14.479494 -3.9367633 -5.6096525 -20.33455 0.9804363 -0.16045052 4.1846714 -0.5662079 9.777238 15.26896 3.5439968 12.146544 7.2759447 12.4985285 -12.7282505 4.844433 -1.103663 -2.4607432 -8.70857 -2.0549479 -20.44302 8.524013 21.854029 7.6230593 2.7266188 2.2903116 -2.6763706 4.6494603 -4.676203 -1.3252211 1.673711 -11.536775 10.158683 -3.9741244 2.4090393 -7.7253985 8.981228 2.844787 6.9351134 -12.244642 -3.3089006 -0.5242999 11.26339 3.4460335 -3.8197753 10.43164 7.3792195 23.705057 -7.2189765 -0.16712411 8.464883 9.823243 -2.9064734 -0.8911726 3.707212 5.1490355 1.1733664 7.7848926 14.187779 10.677965 9.447174 -7.653987 -2.1712284 -15.285692 4.6660247 0.050220232 1.1400896 6.9640384 18.498043 -12.451083 4.0303297 -17.34013 -2.362411 7.288895 1.8288963 -3.1740775 7.000914 10.022321 16.700737 20.807133 6.977885 -16.649082 1.6249095 6.1776752 -29.98639 17.907442 23.945955 1.1716758 12.442074 21.032919 -10.583183 -10.001835 8.764616 12.395146 -3.617115 7.5847054 4.106617 27.498154 -1.3686198 -12.124514 1.6890688 1.120103 10.091057 22.647263 -27.130278 -5.408715 20.763163 -15.719649 1.8032951 7.1397705 -0.7401959 -18.095568 6.0367856 -8.378959 6.6726565 9.262131 19.796097 26.569126 -2.4002974 -15.757783 6.3263135 -12.923593 -14.741708 14.517176 0.06374339 11.929748 15.608844 -8.564701 12.683228 9.1357765 20.739601 -0.5912222 1.3287878 -5.4388638 -3.4469285 29.316296 12.580568 -21.188 -26.64299 2.5789006 3.4024866 -9.810133 -0.68022215 13.674426 8.023695 -5.2009077 3.2413504 8.608361 16.612555 8.948192 24.53174 -4.974437 -4.5119576 -0.6402978 1.0963308 0.7773975 12.50838 6.6221786 1.8579781 -12.676622 -1.9811996 6.8206415 6.8991704 6.321006 -9.906033 1.1741583 0.42789608 3.5490868 3.0221767 -4.8235836 -4.2675195 4.4798403 -12.417498 -3.9171133 2.6863492 -11.54544 2.0609393 17.299782 -5.9081163 -6.277644 8.535745 -8.333598 5.8582644 -29.90414 -0.6088557 -9.741926 0.9391722 -10.483107 13.774193 1.9979038 6.2245936 -11.277528 -8.813823 5.894121 -1.5233961 18.733395 0.19912599 -9.009902 1.0630877 -1.5292221 -2.8012838 7.4196053 -7.0240283 10.770019 5.714764 1.8222733 -4.251264 -5.6770005 11.377906 9.059322 2.8454218 1.4302828 5.574988 0.93660927 -4.397412 9.274201 -12.2136 -10.948464 -6.154207 6.098022 -9.66287 -1.8872153 -8.193486 14.005865 0.8609936 2.5056546 -9.78913 14.175039 -7.176026 -7.9579234 -5.9676824 3.2578397 2.2656822 8.383044 18.674303 -5.3985534 -9.078903 10.741829 -6.9823055 -6.36302 -3.2629108 -6.780898 -1.2367604 17.887741 4.8233347 2.6460114 -0.486053 11.235203 7.3344483 17.355064 5.774607 12.683973 -6.812206 6.2800255 -16.36996 1.6510041 4.599953 8.636404 10.575208	N-heptadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
70680331	0.622254 4.1523075 1.2587768 -3.1379514 1.5398368 -5.4168186 -4.6527762 3.6539698 -1.000367 2.9450245 6.149068 -5.037178 0.67982095 2.78705 1.4081087 -1.8778535 -1.492499 0.6829579 -3.9066987 1.2615396 -5.1916766 -3.813768 -1.8402086 -4.674133 -1.5820915 1.2510049 -0.23151642 3.3374336 -2.4428558 -2.189976 -2.2464268 -2.9719467 1.3467455 0.8566765 0.42742157 3.722067 -0.34875244 3.667688 0.79804355 1.9447993 -2.0976188 -4.049225 -0.22994955 -1.9896002 -0.26925847 1.3457808 5.172061 -1.7296183 -2.5984313 1.4251251 5.180422 -0.85029805 2.6093113 3.6391978 0.49051115 -2.1833863 -0.4245502 -2.5554833 -3.4604769 0.83634216 0.42969102 -0.5612909 -0.7671789 -0.96503836 1.406814 2.074832 1.3450018 1.4414378 0.3201527 0.4967607 0.8955072 -1.5656922 0.20025353 0.61552876 -2.1178892 -2.681448 -1.6911583 2.9866612 5.6887684 2.3028414 -0.050831795 -4.845732 -0.43082124 -0.331756 0.883844 -2.0435839 0.8503966 1.805889 2.917746 1.1811502 -0.1623441 -0.12192762 -0.58811337 -1.1391261 -1.8664714 0.54530305 2.3044374 -1.3986789 -2.7336264 0.6354177 -0.48020634 -0.08247526 -2.90369 -2.0240571 -0.43045685 -0.505082 1.9048722 -3.5638049 3.6979227 0.23930451 -4.377387 -1.3533734 -1.6414726 0.33778468 3.908862 -1.482313 -0.73974365 -1.8237064 2.0055687 3.4894977 4.702502 -0.7042629 -5.0177174 -4.31511 4.5079746 -3.9720654 3.0438173 4.3868756 0.09373764 0.40113887 1.060375 -1.8685864 -3.4168646 1.0943245 2.260515 3.2929554 1.1071762 -4.9830856 4.955571 1.9118136 0.113154255 -0.4389717 -0.35663784 3.4406486 5.7990785 -3.1355987 0.22880177 4.7855144 -2.7571752 1.0177062 4.4704084 -1.171548 -5.8738337 -2.41744 -0.27805504 1.1485507 3.8957684 1.2657228 0.44305566 -0.5794648 -2.523111 0.75637907 -2.4378736 -1.2930994 4.545252 -2.7886553 4.119141 2.4858067 -4.443679 -1.375192 2.3163862 1.9830613 3.1863735 -3.4967616 2.7178862 -1.909086 6.492959 1.5019815 -2.7997272 -0.7980901 3.288233 -0.20002057 -4.286937 -2.3062236 0.6020368 0.4180861 -3.7702875 2.7719688 0.96907765 0.66474724 4.2099986 3.408692 -1.9500792 -0.57420623 -6.925129 -0.2209883 0.70846725 0.0066258907 -0.013400923 -0.5384808 -3.8387876 -4.607862 2.0159914 2.4187863 -0.54346323 -0.6657689 0.99314594 -0.80702066 3.1059384 3.5370424 -3.0948133 3.8018742 0.5600438 0.52508646 1.1165557 -1.9417421 -1.6086 0.86127 0.38062125 -1.553843 1.1175057 -3.1113753 -3.6644828 -0.87122524 -2.9470882 -0.9644972 6.596471 -4.0226145 0.43905762 -3.7892468 -0.23403278 5.469925 1.3706881 -0.25879508 0.52204096 -0.28096062 -1.1803255 0.96935874 3.0404365 2.2825522 2.4774766 -3.3999822 -2.420521 0.29742098 1.8531079 -2.104224 2.9474742 1.6430113 -3.3712587 2.8843255 0.7058428 3.9698856 3.906767 -0.7694699 -3.870807 -2.6586485 3.00028 -5.1942782 1.4233537 -5.266949 2.5221534 -2.2776446 -0.33724254 1.9395714 -2.705977 -0.2823814 -0.41022345 1.2827983 2.8617005 3.0191147 1.0405947 1.2582375 3.042353 5.5402536 7.633786 -2.3186252 4.4140754 1.2106997 0.7524057 -0.41411826 -3.9651792 -4.510584 -4.4191008 2.1584816 5.105564 -2.4604414 1.5400519 -0.276619 2.7588983 0.3851605 4.4094844 2.1736088 2.5866542 -3.0999932 3.9220257 -1.8599148 0.23277277 -0.5337888 2.3049169 2.1305485	3-nitrotyramine zwitterion is a zwitterion obtained by transfer of a proton from the phenol to the amino group of 3-nitrotyramine; major species at pH 7.3 It is a tautomer of a 3-nitrotyramine.
24892770	3.3336363 13.533493 -0.93665576 0.8895931 1.220954 -18.015722 2.0909162 6.8613424 13.49517 3.2136528 3.7875288 -7.968457 -5.7388186 16.160093 3.2646275 -1.1997572 8.213546 -2.791486 -26.646143 13.473599 -8.370768 -15.0420065 -12.059404 -4.251794 -10.739265 0.69504595 -0.65336657 10.493569 -0.9434631 -8.617972 0.4494165 0.9147615 4.376179 9.610746 17.397966 2.3373177 0.9224736 9.309811 -2.7731955 -3.8255136 -7.9139013 6.2133613 -0.946512 -5.304452 -7.864988 0.99001646 3.0639527 2.3096728 2.157027 9.782895 11.043474 -5.6785836 7.3723264 4.2437196 12.283987 -3.761209 -4.011899 0.4928929 -8.130755 -3.3222423 2.8434434 -3.9282467 4.2260284 9.369782 -6.464483 0.2514652 1.7902795 6.1628656 3.631105 -4.96056 2.2502775 5.1450086 -13.362086 5.172662 1.0268387 -3.0720332 -16.078396 11.737136 4.091298 5.259107 -6.833352 -8.898163 0.31694585 4.07197 -1.5230826 -2.5068386 11.822706 2.3048177 8.979848 -8.011403 -3.3784642 -0.3772679 2.88203 1.7487168 -5.4884872 0.54079944 10.299722 -0.4251616 3.7422993 -3.214526 6.3482084 0.044658363 -14.383823 -1.72951 8.920001 1.2986265 1.8823614 -2.7287834 1.771841 9.725459 -9.979593 0.24701172 1.1801925 -1.2619803 14.378198 -6.4083605 -1.4101913 0.8100474 10.458847 6.5056343 10.576971 1.4274485 -18.31931 -3.3486981 7.652281 -17.83427 18.497206 7.885333 -6.833512 11.739447 4.1895723 3.6340976 -16.231777 14.402672 23.862839 2.467748 12.038204 0.45743528 14.348116 17.225166 -1.6640548 -2.41341 -0.007908881 5.920076 21.460526 -6.165009 -6.105554 19.290764 -14.054101 2.0144534 11.594924 3.9484193 -19.688448 0.44693428 -2.6056268 5.1253 17.775736 11.6945915 13.905874 -8.038231 -12.754868 0.9875171 -18.179869 -1.0630257 3.7947145 -7.660118 26.05323 8.088978 -11.353616 -3.6682706 8.054391 9.154718 9.831557 -4.1795726 -1.9428604 -2.5083838 14.872743 9.301093 3.9022644 5.176102 -6.8080807 1.3101201 -6.9639406 -0.67121536 5.3611565 -4.585175 1.7085258 -5.0697427 1.0971491 -3.9098632 8.58002 7.089126 3.1399324 -0.030740485 -2.4222422 7.7879853 1.7323632 -3.5030637 -3.8975196 1.51488 -2.6347082 -5.230037 7.4252043 11.766245 7.527302 4.350319 -0.78930426 -3.7809668 4.4891276 9.706715 5.5416875 1.1539254 -6.331378 2.8509488 -3.4342117 6.383971 0.41218013 5.111845 4.373318 -5.6890917 -5.187424 -8.769161 -3.287233 5.389749 -6.3096075 -11.307943 -7.117061 -1.8664861 3.979158 -3.1180763 1.62376 6.1775284 1.5297846 2.426253 -5.6838365 -1.1623797 11.002641 -1.1600657 -7.5681267 -6.077169 -0.41398087 -5.6514664 -5.3856735 -1.7678076 8.312751 -1.0201954 2.1261814 -4.758213 -1.3939801 -3.0113938 5.6749167 5.3829584 -0.72840047 3.6915035 3.1748962 9.288142 -0.31202906 -15.282629 -5.2788305 2.1017234 -6.209036 -3.0452251 -2.9385781 1.0286875 0.47225955 -3.7898865 5.327221 0.23579018 3.828549 -0.99168146 2.448834 2.6612792 3.4889264 -5.1429315 14.723193 9.189686 0.6421869 -9.296966 2.2772737 3.6356494 1.8080884 -7.562132 -4.009447 1.5137441 6.3299594 -11.793232 -4.2884407 -5.5512776 9.348246 0.52028966 0.15766685 -8.188139 16.698177 -5.675893 1.0259165 -11.686431 -4.740214 -0.27013245 3.9325674 5.7377586	DTDP-alpha-D-fucose is a dTDP-D-fucose in which the anomeric centre of the fucose fragment has alpha-configuration. It derives from an alpha-D-fucose. It is a conjugate acid of a dTDP-alpha-D-fucose(2-).
2723922	0.3825857 -0.01886738 0.1289474 0.020181045 -1.5869131 0.7950953 0.8467531 0.14455345 -0.60515916 0.5865653 1.6474671 -0.641319 0.7833146 0.00083187036 0.4094469 -1.2560356 -0.44421184 -0.48922774 -1.1837274 0.41679886 -1.3651178 -0.4501897 -0.27165562 -0.4263705 -1.0043051 0.11778897 -0.57431215 0.4074865 0.057919025 -1.8637336 -0.63653004 -0.8707086 0.0128258765 0.9107183 1.3469886 0.076240376 0.08597131 -0.021677941 0.9917042 0.6629916 -0.7806311 -0.81164676 0.041447617 -0.46204722 -0.16726515 0.6353774 0.77893364 -0.49651045 -0.40535772 -0.17263463 1.4186432 -0.24654472 0.46550396 0.993881 0.64716476 0.28979078 0.15936428 -0.9541559 -0.52771866 0.01035586 0.13197802 -0.50412095 0.21230608 0.6405368 0.13078511 0.5832682 0.56282735 -0.37890247 0.03222242 -0.5651534 -0.35023588 -0.21150708 -1.3875976 -0.2770028 -0.5692289 -0.06436536 -0.44301274 0.48810798 0.07008052 0.042484194 -0.5191146 -0.49565655 -0.46434414 0.8339735 -0.22450069 -0.5287904 -0.0065196343 0.17388698 1.151099 0.009021927 0.21810624 -0.23690847 -0.18321127 -0.4387804 0.17698082 0.84918165 1.4132719 -0.27195978 0.47126377 -0.17309654 0.6494372 -0.5542588 -0.35275868 -0.05331576 -0.5965091 -0.09321688 0.44044763 0.27861434 -0.1643421 0.76167804 -0.8343037 0.38900277 -0.20048648 -0.52414215 -0.12720598 1.0993478 -0.037899047 -0.6389915 0.48505193 0.4053145 0.7089284 -0.4953769 -0.57071406 0.25982994 -0.35378045 -0.7333148 0.327125 1.1014967 0.65383685 0.34599113 0.7257408 -0.48754507 -1.0508931 0.043334037 0.19224069 0.10875995 1.0468761 -0.28084016 1.0503523 0.05687569 -0.31054002 0.88702655 -0.1493367 0.45576942 1.4415047 -0.6197231 -0.9075183 1.1496536 0.5448332 0.12778935 -0.117384344 -0.18100329 -1.3681703 0.0113999555 -0.15807259 0.22970675 0.6748208 0.24683645 -0.075018026 -0.094436094 -0.46743718 0.3001623 -0.6779274 0.2728343 0.46348807 -1.404408 1.6634942 1.0112185 -1.1457427 1.0640808 0.59777206 0.5500084 -0.26462552 0.48005623 0.43574473 -0.13422276 0.80486095 0.7741941 0.5143874 -0.8316845 -0.058812022 0.32313818 -0.690537 -0.10946934 -0.4576657 0.171417 -1.2164176 0.73373437 0.46019432 0.23149952 0.28253898 1.666419 0.106917046 0.22266865 0.21907526 -0.1642409 0.8957876 -0.07788952 0.4985988 0.042664558 0.18101737 -0.28711134 0.86541593 1.286237 -0.22908631 -0.2217118 -0.07906468 -0.35416067 0.06153156 0.60582787 -0.7464896 0.48464194 0.5976219 -0.28222615 1.5727041 -0.29666668 -0.61664164 0.5364226 0.36348113 1.0821613 0.9109849 -1.0578709 -0.2565871 0.7433163 -1.5409805 -0.17262487 0.04795398 -0.6893025 0.13508978 -0.022541896 0.7032912 0.78397155 0.23899403 0.30824813 0.31887105 -0.43022346 0.061178684 0.3692726 0.34597576 -0.19806342 0.71828675 -1.1997049 -0.39926642 0.55241764 0.01993145 0.102106385 0.9963901 0.12344257 -1.0736982 -0.005417593 0.39610967 0.18151622 1.0806919 0.5991284 0.18432502 -0.11503856 -0.0017054304 -0.3660563 0.19157226 -0.6601608 0.16886118 0.57744807 -0.77288103 -0.06091696 0.17897004 -0.26360518 0.13033915 -0.48867595 1.5758365 0.29332083 0.035756424 -0.16191989 0.73728347 1.08279 0.9068309 -0.3404072 1.0310537 0.5547952 0.5007038 -0.51556736 0.15723324 -0.68311965 -0.90802187 0.70894337 1.8494889 -0.35029826 -0.49876428 -0.06621276 0.021423232 0.9415799 1.7212739 0.11833193 0.99839807 -0.8856919 0.6601515 -0.5818788 -0.12988889 0.5418382 0.59763724 -0.41966897	Sodium ethoxide is an organic monosodium salt that has ethoxide as the counterion. It has a role as a nucleophilic reagent. It contains an ethoxide.
11892823	3.5196757 3.1887755 0.35242835 -4.1343884 -2.8847036 -5.7325683 -2.325866 0.9258536 -1.8977469 1.5963104 4.0167766 -4.1585298 -0.941954 -0.94328684 -2.1472397 -1.2178987 0.56599826 0.9309529 -0.45596808 2.7190812 -4.8870616 -0.6981875 -5.2695975 -3.818538 -2.018375 1.0857347 2.1559641 4.4493904 -1.4181974 -1.7422706 0.5650737 -1.4972091 -0.8305015 3.5415308 3.9928093 -0.21782075 0.9521246 0.3595231 0.8043186 2.9872792 -3.0238311 -1.5886091 1.8645555 1.369612 -2.267974 1.0843582 1.369678 -1.0650406 -1.3300982 1.0358331 4.2777047 -0.14358373 0.15351233 0.75596535 0.905319 0.7648587 1.7772522 0.18848577 -2.511811 -0.10164061 1.4174323 -2.0513155 0.42949194 2.9689493 -2.7375512 1.4911792 0.8475339 1.2255534 1.2679498 0.054749757 -0.0809203 3.1577222 -3.076637 -2.2231967 -1.425267 -1.9662465 -3.0420182 1.7971709 1.1063098 4.1964936 -3.6438277 -3.4494488 -1.5377471 4.242127 2.648617 -4.76232 0.5379421 1.4979149 3.7312882 -0.40758073 -0.11342023 -0.2921818 -2.4383597 2.822137 -3.4018395 3.4753478 -1.1672825 -0.3746823 -2.388483 -0.5236078 1.1513683 -2.9822621 -3.6355312 -1.0699173 0.457824 -1.0238694 -3.2493885 -2.9912305 -2.3509164 3.623186 -1.5033652 -1.8685455 -0.4122501 2.314147 4.3637934 -2.7681599 0.4724963 1.070755 3.516321 2.4338639 1.4709613 -0.46995673 -2.1806934 -0.2961297 1.6207553 -4.292154 6.290861 4.0242963 0.8314962 0.8314455 3.4590914 0.88726026 -5.680114 3.6370363 3.1261063 0.47505295 2.1531875 0.9052213 4.874901 0.96475875 -0.47121125 -1.448911 2.12042 3.6430597 3.2124772 -3.1508174 -1.1151164 4.6882997 -0.70541334 0.9196252 -0.760394 1.0882583 -2.224587 -1.3342097 0.92709076 -0.74082696 2.3210492 1.7172661 2.2461588 -0.75835145 -4.7003713 0.10835286 -3.5382 -3.1121423 -2.3545895 -5.9425344 6.213797 1.9106779 -3.0577002 0.2415235 -2.7694604 1.1409862 1.7793844 -0.035191655 -0.08114033 -1.2923613 1.3009636 4.6269965 -2.8076637 -3.4899678 3.5356388 1.4810009 -2.4426546 1.2975458 1.7554384 -1.1290869 -1.0773398 0.7404586 0.6480015 3.8652399 4.7888756 3.7462792 2.1020448 -2.1801918 -3.9734337 0.48252594 0.95562947 0.27180642 1.1136924 1.0934663 0.13694187 -0.1271018 1.0700804 3.3162367 0.1072098 1.6284451 3.6182027 1.7937248 0.61892927 4.7671137 1.2643386 -2.226609 -1.4903905 0.6206285 2.0172663 1.1709559 -1.792246 -3.4204173 -0.34734374 1.5071516 3.2618682 -0.44127083 -1.7009114 -1.0040032 -2.7521396 -1.5845851 -1.784673 -0.23800388 -3.8870509 3.325241 -1.3566264 0.6089381 -2.1300962 -0.28515434 3.9910614 1.4434998 1.5875187 0.17147884 0.6757337 0.24928096 1.1413071 -0.9520061 -2.9115586 -0.20305559 -1.6861694 -2.5417836 -0.80934787 2.4646792 -4.1694884 0.49472284 5.264867 2.2494953 1.0446814 1.0622246 -0.8413864 2.5438793 2.36928 -4.0718784 2.1165333 -0.9242978 -1.0242807 -0.7119541 -0.66553676 0.01642993 -0.7333708 0.26333433 0.3986377 0.7462741 5.0021777 0.50439066 -1.0702887 0.24240103 1.3335097 3.1314602 4.69931 -2.8326905 0.20928372 -1.8682265 -4.939176 -2.4631443 -3.2619908 -0.42589754 -2.6446085 -0.4882189 2.2260573 -1.9977392 -1.3293278 -0.87385356 1.9790927 -0.9995833 5.2327867 -0.5419031 3.756931 -2.5238726 -1.9323349 -5.3201776 -1.4268703 -1.5406598 2.31259 1.7669543	Ala-Pro zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Pro. It is a tautomer of an Ala-Pro.
5459956	-0.73755133 5.9055977 2.049625 -3.5939527 -3.9993598 -8.073073 -3.001716 1.4095504 -1.1417325 0.9571008 4.275244 -5.485976 -2.1883063 1.6329529 -0.96004885 -0.06269172 -1.81852 -1.4559795 -8.428244 3.2254274 -6.243507 -5.741585 -2.2435684 -4.5407677 -2.5354927 2.8769834 2.086359 2.6431973 -1.3538966 -5.8217607 0.49597102 -4.7629485 -1.5162569 3.1932514 4.348736 3.3550127 -1.7119427 3.5962493 -2.7613862 4.1714554 -3.8283393 -1.2683587 -1.213589 -1.273009 -2.3571117 1.8199569 -0.0609872 2.938162 -2.6403296 4.7733736 4.910096 1.2761664 1.7624667 1.8628772 3.422739 0.5998495 2.7958264 2.808306 -1.7950696 -1.3968005 0.044947933 -4.3606467 3.7448504 3.6237304 -1.3684734 0.15270616 3.737685 0.27890095 -1.9297242 0.25521916 1.7504934 4.712827 -3.2132304 -0.14913149 -3.9146621 -0.67751336 -3.2174952 0.636828 0.35404742 2.800734 -3.2666295 -3.9758153 -0.13188767 1.2989403 2.2012563 -4.309944 2.672321 4.121527 4.576778 1.1522841 -0.7247478 -3.2774951 -0.9761658 1.2683597 1.1668415 4.224789 0.39918995 1.1600609 -3.134036 0.52554137 3.7813594 -0.13596879 -3.773919 -4.2645473 0.39557785 -3.4965034 -3.5113392 4.4043837 -0.27721557 0.11779858 -1.4286283 -3.961936 -2.618464 -0.6537378 3.6081736 -1.6976838 -2.1410608 1.9041206 2.8438234 2.8259258 2.4780362 1.6872528 -5.4183984 -0.4597633 0.84751016 -2.013914 3.9220278 6.9292917 -2.3881154 0.528123 2.8449764 2.6652124 -4.1474333 2.1873932 5.3983326 -1.0882723 -1.0421495 -1.2630055 7.8993945 -0.4834613 -2.6552703 -0.8183965 0.29055643 3.952676 6.474294 -5.9621897 -0.1803252 2.448356 -0.31120348 0.8324163 0.6554496 0.5175376 -6.6253347 0.8155774 2.1741428 1.420038 4.533568 3.118112 4.2282534 -1.2428122 -3.981927 0.5634845 -0.90901595 -3.4560108 1.6372558 -0.81347066 6.739799 -0.81627035 -1.2359996 3.066918 -0.23143327 4.90455 1.7634184 -2.014622 -2.5082805 0.8911197 6.885453 6.3815346 -2.3104963 -6.4489264 -0.90140593 -1.1363851 -5.4821253 2.3507674 1.4367884 -0.90211356 -0.20236118 0.14567354 3.4651606 2.779579 3.0852404 4.790614 1.0410854 -1.0205151 0.24958329 2.2330992 2.1514096 1.6851352 -0.6661589 -2.0354805 -0.89270556 2.0812361 2.7517455 2.1186156 3.2068853 -0.72529113 -0.7861791 0.29824382 2.5517745 0.89296097 3.9132938 -1.4605448 -0.7604898 1.9772717 -0.42309543 2.5218768 -3.1310854 0.17001112 3.376801 -1.7681127 -0.8916507 0.6662976 0.13568805 3.0667033 -5.1385784 -1.0877287 -1.7033197 2.3093534 -3.674008 3.4242265 0.5274608 2.711215 -1.5446379 0.3555901 3.2446914 -4.1177244 1.8364997 -0.24426937 -3.3047762 -2.1158183 0.41006806 -0.5485218 0.9485808 -1.5345895 6.2173395 0.6662054 -2.4572468 -0.20028639 -1.4657344 2.0423846 4.191902 2.53725 -0.46139237 4.430628 -0.065336645 -1.4457237 2.1867833 -2.443497 -0.53732514 2.3728998 2.2193856 -2.7790995 0.30936602 -0.7664088 -0.15279593 1.7405618 2.3752568 0.3749521 4.6712484 -3.7575853 2.0825293 -0.50531363 -2.819142 0.9708447 6.5698028 5.1555243 -0.007617146 -3.2725215 -0.2839821 0.32028425 -0.7849775 0.4126425 -0.1185326 1.2074604 7.09174 -1.026209 -2.0196052 0.99882716 4.3713417 2.0350702 4.1295314 -0.5325073 6.0493903 -6.590703 -1.5407509 -5.7050653 -3.428945 0.589281 4.198063 2.0741014	L-idonate is an optically active form of idonate having L-configuration; major species at pH 7.3. It has a role as an Escherichia coli metabolite. It is a conjugate base of a L-idonic acid.
129626698	2.1427317 16.824799 -10.999623 -7.1362796 -5.723344 -10.216588 -10.689411 5.7798333 -3.9775043 13.500396 4.3982344 -21.53607 -3.4215481 9.911275 1.0584573 -9.387037 15.606505 0.6363654 -21.504042 6.1087804 -4.269307 -19.101025 -11.497236 -10.526226 -9.687144 15.457392 0.7094471 18.907944 -6.024519 -19.501596 -5.00847 -3.9754539 4.285386 19.078722 11.120992 5.229241 -8.042465 17.00259 -1.932004 10.393099 -11.668351 2.2446969 8.43249 -10.274817 -17.873343 -2.4268603 -0.94632876 -0.7584283 -6.6552777 9.065956 8.505502 -5.0129204 11.416026 13.533426 7.632668 11.53475 3.138614 0.81125784 -4.128912 -5.586773 13.2994 -14.938951 -2.6835165 18.261885 -8.149422 -8.396509 8.971664 15.743374 2.1673 -4.4138327 1.8272088 10.932159 -21.208475 -5.7128196 4.9753313 -9.712235 -6.992316 12.641655 10.903298 14.221971 -1.2203181 -13.927461 -2.6052644 16.208952 6.55396 -3.099169 1.7087681 4.551112 14.260234 -13.659794 -5.590358 5.565697 4.5953913 -0.13683063 -6.5495477 9.5262165 0.8486762 -1.6047997 -7.669052 -5.948741 4.88405 -19.429565 -20.113335 -8.259048 7.630537 4.0622654 -2.8798094 -9.434252 -3.287059 19.827576 -6.792911 3.6517825 -13.628255 -7.8849754 10.068715 -5.1732216 7.2013083 -0.9795759 4.6331873 16.835459 8.565774 -1.1634204 -14.096448 -4.6351757 10.492372 -20.266245 23.24245 10.1717615 -5.5822816 14.283262 13.070293 -5.7576733 -13.7784195 4.039624 26.182648 6.3343053 7.4041862 8.935695 32.314793 16.156721 -9.51069 -4.0281596 -2.543935 14.007564 11.411448 -20.683594 -14.707305 13.679986 -14.373449 5.9649544 2.08787 -1.5456035 -28.754742 -1.6179247 -3.8637621 -1.2030437 23.979788 16.36027 21.913013 -15.537985 -20.994375 6.2649293 -10.38426 -9.243129 -1.360574 -10.486443 25.430937 10.764446 -12.36849 1.1527771 -1.9769393 3.740785 10.7136755 2.0239887 0.26453692 -6.3716664 11.257781 17.983517 -5.665013 0.714258 4.5299067 -4.519669 -19.698156 -5.534903 17.362373 -1.6139404 -17.937845 11.068161 7.651909 8.834584 24.844036 16.677288 4.1736155 -6.531268 -4.586832 6.978879 17.415842 5.47869 8.801521 -2.1430943 -10.003134 -7.0989923 5.6641197 19.461445 -5.6701145 -2.885116 9.385985 -2.1613705 6.479786 10.156106 5.128111 16.242193 8.510317 -14.57304 21.84071 -1.4093765 -10.849589 -9.465189 6.9798794 1.9594078 9.134338 -8.454698 -13.446179 11.729175 -23.7102 -7.618022 1.2933962 1.0126941 -4.9919405 -1.729828 4.172995 4.129082 -5.1472764 -17.239212 4.263096 10.445884 20.180424 -1.139299 -3.692005 -12.201446 1.6543852 -0.72791654 -16.996264 7.665395 -3.338782 -17.998037 5.2244134 7.2467136 -3.6440556 -5.2741485 23.51283 4.9759054 -16.6668 7.034004 1.2888819 8.14904 22.292597 -10.682669 -3.7378955 -15.65921 -2.7468398 -18.76816 -9.695425 7.1615486 -7.3621836 1.7451361 6.9571056 -5.3533964 9.835711 -8.634991 -10.421114 9.430137 10.55997 16.853575 11.118274 2.7180178 -4.5322676 -0.26130593 -10.136307 -12.822443 -16.662632 -2.6519675 4.9003854 -4.8413434 8.785277 -11.664517 -8.438532 1.7540283 18.952137 -5.0388203 16.205742 -9.302127 22.984123 1.6703014 -2.6512516 -22.27761 13.265672 -1.5694909 14.775417 18.013107	15,17(3)-seco-F430-17(3)-acid is a metalloporphyrin having nickel as the central metal atom; an intermediate in the biosynthesis of coenzyme F430 in methanogenic bacteria. It has a role as a bacterial metabolite. It is a metalloporphyrin and a nickel coordination entity. It derives from a sirohydrochlorin. It is a conjugate acid of a 15,17(3)-seco-F430-17(3)-acid(6-).
5281950	-1.3110409 2.5612588 -2.4197981 -2.6644354 -3.1891024 -5.3513546 -5.1193757 4.4417953 -0.92357266 3.8423176 7.7346325 -5.3663793 1.5681663 13.275919 6.904508 -0.9911757 11.48259 -0.699303 -13.948255 4.017364 -5.2690783 -5.431651 0.72798336 -6.54527 -0.41169098 -3.9796271 0.45754904 11.040987 -3.810698 -2.1894197 -1.9607023 0.028526396 4.7541566 5.2801027 3.0063157 5.4582405 3.4491343 2.1773365 0.33543992 -1.1368996 -0.40373623 -0.10522654 -0.056809247 -8.094072 1.0460833 -2.2556293 9.29546 -4.73981 1.9310755 7.4021025 7.463807 0.7071651 4.960532 5.062315 -1.7548754 4.8995852 -6.2180367 -4.445848 -3.4603908 -2.2369905 -0.024966396 -3.2111225 -0.92518276 4.344245 0.16569893 0.076514944 1.7187196 2.2537081 0.48291278 4.44492 3.161512 -0.28007057 -3.5279026 2.480933 -1.9029901 -3.3217394 -6.8615084 10.733095 9.48147 7.5194035 -0.0481939 -3.4301605 2.1596837 1.5572212 0.43089262 -1.595089 0.68110454 -3.436599 10.373936 -3.7875628 -2.0882642 -6.9083605 1.0778719 1.1769493 1.7370797 1.8735836 1.7206941 1.2309228 -4.293397 1.4014417 0.6595636 -6.3223395 -6.286105 -2.3526921 4.210998 2.2283738 -0.8219792 -1.7822537 4.6938844 -1.4500606 -5.6455564 -3.4363837 -5.6930256 -2.2004352 4.214492 -4.418066 -0.854543 -2.6246583 4.048623 8.639373 3.5360484 0.28503424 -4.602513 -3.6483512 7.4543395 -7.604353 4.053087 4.375597 -4.8609476 3.7851396 3.3677654 -1.5078347 -10.113068 0.9983086 9.998698 5.000058 -3.5515313 -4.2454987 4.1224174 8.716923 -5.5204916 -3.7229097 -1.373284 8.137104 12.214369 -8.801203 -2.1079228 1.946251 -9.218683 0.5421543 7.729175 -5.6584888 -17.762201 6.1727333 -3.273148 2.147183 3.4280696 3.3797412 1.0393977 -8.519849 -1.526104 2.6399975 -2.6472142 -5.357671 7.0568314 -1.1408879 11.7344475 6.604163 -1.7030087 -5.7765307 -0.2708373 4.0563245 5.574484 -3.8104205 2.4749765 -2.7116559 6.641926 0.5313569 -4.248076 4.0754833 6.7488422 -3.912373 -7.3411794 -2.3893044 4.5226846 -3.024442 -8.738474 4.166352 -0.05918151 0.77729464 6.357993 -0.4525412 0.77850693 -1.1296098 -5.31876 1.2005692 4.491321 -3.8973722 -1.0771703 -0.670208 0.814212 -9.448412 3.641155 2.8769548 -3.5830138 -0.8561205 -1.1069334 -4.568499 6.1825657 0.8069517 -1.039989 8.895194 -0.101764664 0.3227456 4.7306232 0.8584118 -1.4564184 4.9429297 0.06147117 -3.0111594 2.0936275 -6.9928274 -4.5425177 -1.1662093 -8.924693 -1.4968219 7.660898 -3.2079978 3.3764052 -5.5471616 4.539039 8.756832 5.3275537 -1.8684583 -4.258046 -1.3149835 -2.0008109 -0.2506181 -0.03301526 -5.160379 1.3383515 -5.647434 -3.6218662 -2.0354993 2.0151262 0.33468118 3.6134367 -1.2813307 -4.028619 3.3506083 1.2820201 8.884636 5.566621 0.4466437 -4.1799717 -1.2675575 4.531318 -8.449403 2.0632606 -5.6176453 -1.1833515 -3.1948867 -7.415829 1.3503504 -9.075108 -0.1253627 1.3498542 1.0592341 2.3235958 5.99268 4.6156816 -3.8895621 0.14803728 12.026081 9.08756 -3.6528196 4.1453037 8.301489 2.4065762 -2.68613 -13.672243 -6.7224317 -9.70968 6.4838743 5.433821 -6.0996904 1.2702384 -1.654757 9.175853 4.075499 1.9854558 1.8293293 9.976642 -2.0665872 1.8488259 -5.354284 3.2255106 1.4082457 1.7200813 3.227602	8-(1,1-dimethylallyl)galangin is a trihydroxyflavone that is galangin substituted by a 1,1-dimethylallyl moiety at position 8. It is isolated from the buds of Platanus acerifolia. It is a trihydroxyflavone and a member of flavonols. It derives from a galangin.
71464652	-0.15506315 -0.029425729 1.1740993 -2.6877332 -6.479587 -2.9489639 -3.8493104 2.1621644 -1.4163382 4.790802 8.389152 -3.5550697 3.3325808 6.636792 3.6520298 -0.8111786 8.446061 -0.25104734 -10.809844 3.1722224 -4.17267 -4.646943 0.62845147 -8.798365 -5.6193748 -2.7019005 1.712311 13.026508 -5.354665 -3.6338844 1.8672502 -2.2225237 2.4871337 8.480873 2.6362195 6.8445554 4.574439 3.663407 -2.2840815 2.6429455 -2.5424862 2.2307642 -0.90571433 -7.14272 1.1038921 -3.0735295 9.39228 -4.8886175 0.5228735 6.128657 7.9826055 -0.4086081 5.7866535 0.92729205 4.367321 5.1660843 0.06881918 -1.765136 -0.98225594 -1.7774023 0.09468177 -5.2512937 1.2422073 8.338099 0.6157059 -1.2338985 3.8557613 -2.3509154 1.5566337 4.451015 0.12311977 5.5839415 -6.2258253 5.618412 -1.6802329 0.97206837 -7.8195467 3.136099 7.5542264 5.866003 -1.9081069 1.2313446 2.3745852 2.7854512 1.383211 -5.808014 2.6364038 0.4889542 10.488311 -0.409276 -4.017132 -5.5559597 2.5030808 4.5562177 1.483233 5.5418806 4.609391 3.800884 0.7059106 1.6820781 3.5184307 -3.3221197 -1.5037305 -2.8321617 -1.8510737 0.39179337 -5.899693 -0.63751864 3.5691218 6.6020813 -4.3396125 -7.5229645 -8.916763 -3.281489 1.1021566 0.31299415 0.6198456 2.1282187 0.24700606 3.5620477 0.6783993 -0.73344207 0.13848636 -2.2035797 1.5683411 -9.591426 7.8250575 6.586892 -1.6539125 7.4123087 5.121715 -2.5309353 -9.152284 2.7179165 3.1192458 2.4720182 -3.0590708 2.4780366 6.542402 2.5255046 -10.00231 -3.511475 -1.5397636 3.0666628 9.743476 -14.800713 -1.9135478 2.7056794 -6.6839995 3.817581 1.6288688 -5.301004 -12.970837 5.1707625 0.8081775 2.5903203 0.965552 2.5754764 4.073385 -3.9191008 -2.6874197 2.3260112 -4.257988 -6.1020694 0.10277546 0.86974835 8.480769 9.814947 -4.23956 -2.7802312 3.3231568 6.2692556 2.3385603 0.7317345 1.5915507 -4.0823 8.215588 8.193079 -6.8882236 -2.2069223 6.969335 -3.0771322 -4.0327234 0.55853873 1.3524064 -1.9811157 -6.242593 4.323329 0.28049108 2.630556 2.4226131 1.6729046 1.3276765 -2.1809003 3.292245 1.9781508 1.60257 -3.6134102 1.4707905 1.7095019 -1.3582516 -3.5758452 4.34412 2.6462274 -3.8933613 -0.20345946 -2.6354342 -0.065689474 4.7088537 2.621544 2.8187897 3.0730188 -0.38321277 1.1404978 2.3265398 4.4484644 -4.221602 5.694913 4.2846994 2.2357507 4.5224643 -3.937084 -4.8572965 -0.21714814 -10.403238 -2.5855525 4.4584975 1.0691878 1.2293646 0.56823564 5.197638 10.071655 0.0888249 -2.957486 1.510486 1.207489 0.5217758 0.44808975 -0.5658501 -1.6770765 2.037965 2.614092 3.5214312 -3.4041913 1.8072236 0.42305496 1.1152673 1.0958457 -5.9184737 1.9404018 0.86670035 10.286364 7.106161 1.2559648 -6.6929584 -2.0698593 0.46290404 -4.538412 2.772956 0.5918827 0.98667186 1.7427444 -3.582154 -4.965508 -3.8956378 0.8932015 0.58496916 0.702276 4.8246827 1.6403623 3.2956903 -5.7866426 0.29094112 7.1482015 10.013263 -8.233849 -2.254855 3.4916916 -0.82387966 -0.92188466 -11.5976 -4.8518467 -11.371694 3.4593093 6.9353147 -2.180274 0.75700176 -1.2487831 7.235942 3.1102111 7.5637345 2.7370381 9.971606 -8.44127 -0.6411273 -9.598489 -1.5624924 6.78924 2.7312372 1.793017	Dipivefrin(1+) is an ammonium ion resulting from the protonation of the amino group of dipivefrin. It is a conjugate acid of a dipivefrin.
75889	2.181655 9.599556 -5.0693145 -3.667171 2.0842047 -4.456374 -8.090011 3.3534355 -6.279902 5.834175 9.936461 -8.713461 0.5639938 10.792364 7.0306263 -4.6341467 0.37507465 -0.27132586 -10.732967 4.459406 -5.697635 -5.243489 0.3664561 -4.595866 -3.051015 0.007146716 -3.7611728 3.6827292 0.062660456 -8.763888 -0.07748705 0.9971586 1.192452 6.1835938 3.6964102 4.44322 -1.7152588 5.984786 1.8242403 -1.1467899 -2.1947207 0.28785414 0.37278476 -3.620593 -0.060045995 2.7171783 10.798314 -7.69911 -1.6801883 0.5087992 8.595849 -3.2210112 6.213644 4.709708 0.872983 0.62643766 -0.8545751 -4.9230165 -7.2797065 -0.12949169 0.9574709 -0.90406775 0.03263148 2.1218872 -3.5487576 3.3303454 2.0014734 1.8731518 -3.92859 1.196371 0.16073494 -1.8131303 -3.286574 0.5568184 -2.7597327 -3.2711885 -3.4663365 4.962732 12.65272 2.888307 1.4036468 -5.937923 -1.2218386 1.4805771 2.4604306 -0.93995297 1.1152682 0.8728802 5.9299655 -0.7516768 -2.79213 -6.181055 -1.5143839 -0.6822941 -0.6300324 3.3938093 2.8306563 -2.116302 -1.3425225 1.3410611 -2.1737976 -8.123654 -3.5759373 -1.5100422 0.94293 1.3530319 0.5577625 -4.9836173 3.2592013 1.0661632 -10.269786 -0.66017616 -6.9147177 -4.179159 5.029125 -1.3146338 -0.83751464 1.3940082 -1.1270106 7.3698363 6.8285923 -4.0781693 -4.6755486 -3.289604 9.56313 -8.651953 9.512185 7.548892 -1.1559927 3.6119118 2.881489 -4.184846 -10.091118 2.4163196 4.8642087 3.8172228 1.4974246 -8.478731 2.7132652 2.8011978 -2.7464118 -0.5289301 -1.4809391 3.5475535 9.104343 -2.1738591 0.05149719 5.271043 -6.84183 0.011235103 7.4022884 -6.7545443 -11.416634 0.922624 -3.1276584 -3.9576175 1.818242 0.2804574 -0.10129948 -6.842637 1.2956593 0.5258866 -8.892354 0.58321977 6.287463 -3.6530123 9.646552 7.917226 -2.0648572 -2.165535 3.5167832 1.0850638 7.4516993 -0.20181158 6.8124876 -3.2467208 8.887589 1.7687494 -6.197426 3.1852942 5.2169533 -0.4417838 -6.185957 -5.0922885 2.6805723 -0.4348245 -10.628009 7.4714527 -1.8914595 -1.3641493 10.832902 1.3067496 -1.1790435 -1.8271024 -5.5868306 -5.440656 2.1629233 -1.8670156 -1.9439874 0.5705786 2.9378903 -9.69204 2.1451602 1.5362777 0.85057044 1.1417706 0.7303699 -3.094974 6.5425487 4.31502 -4.104548 11.086459 5.39877 6.795561 7.3014383 2.321806 -0.16078109 5.595512 -3.9139524 -2.273947 2.644472 -12.23814 -5.7848535 -6.1321635 -4.9097824 -1.5677662 13.146204 -8.591645 4.0310616 -6.3474393 3.082879 10.494266 2.9554114 -2.9722853 0.68479455 2.958547 -6.7297144 1.9913914 4.275458 -0.25343415 3.4136462 -8.200305 -4.285334 1.1591618 -3.2168515 -1.1962397 7.898275 2.4789855 -6.335844 4.1238866 0.7490052 6.8040566 8.797405 0.87510407 -4.920739 -0.8587848 5.768705 -3.405458 1.494359 -12.3015585 2.6340795 -2.060764 -5.6748705 5.827592 -5.7132316 1.0603065 -2.6527703 2.0955298 3.3421834 9.242026 1.7411044 0.45936343 4.889404 10.0942135 11.78447 -8.272868 5.924985 6.012553 2.5780785 -3.2410607 -8.269778 -6.578445 -2.8479028 8.664567 3.4314842 -1.3946787 5.5925274 -2.0789936 2.1499329 0.16338897 4.0547814 2.4238613 5.470509 -5.4216537 5.4212713 -4.9880986 1.0592642 4.492203 1.3768088 -0.51926017	Methylene green is an organic chloride salt having 3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium as the counterion. It stains nuclei green and is sometimes used as a counterstain to red or purple primary stains. It has a role as a fluorochrome and a histological dye. It contains a 3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium.
167298	2.3103852 10.276133 0.8375737 -0.8120079 -0.28111604 -9.89416 0.26487476 4.4906344 1.2089046 3.4956267 6.243985 -5.5064726 -0.83058697 2.88623 -0.15311432 -0.48718733 1.5597899 0.21751815 -11.584997 6.7128687 -6.5025754 -7.618442 -6.5327463 -3.491778 -6.6938195 2.185237 0.6119052 5.0349855 -3.1778765 -4.3609347 -1.509496 -0.21582155 0.425296 3.9912689 6.2684917 4.8423433 0.2968324 5.761646 -2.8299325 0.9696084 -4.8037972 1.9372016 -2.7110195 -3.8159404 -6.3975487 2.1087482 3.0525935 -0.22209135 -2.2342646 1.6839848 6.9881477 0.42381978 2.6452448 3.4134774 6.682962 -1.5393771 0.15086691 0.7506291 -4.2034187 -4.5605106 0.7107275 -5.488095 5.6189947 8.444425 -1.6291587 1.3611033 1.934065 -0.029673755 2.7056563 2.260621 0.9762086 5.479387 -6.762353 3.0378733 -0.18385409 0.74038446 -6.008011 3.376826 0.61780137 3.3516307 -1.7649791 -3.8842616 -1.008031 0.7073524 -1.2725029 -2.7960885 6.444984 3.5341525 7.4041467 -1.6353099 -1.8983424 -2.0730295 2.6183536 0.58224154 -1.433435 3.7279255 6.4144397 -1.9842159 1.8996798 0.6073086 6.244643 3.3542104 -6.2105236 -4.2888336 -1.9547985 -4.2098274 -1.5681943 1.2736154 2.3715725 5.3017964 -3.9497404 -4.3817825 -3.282978 0.62930906 4.7609053 -1.009714 -2.4841697 -0.009273656 2.696269 2.9982896 4.5459437 1.904397 -11.642878 0.6238429 1.9023087 -4.404336 7.814446 7.8914433 -1.6418537 4.9331427 4.673396 3.0206547 -6.257644 5.836201 9.73347 -1.4797765 4.581748 0.40753782 10.274052 2.6367497 -0.8334012 -0.23159888 -1.4122872 4.204951 9.189834 -9.278786 -1.5620836 8.135892 -4.587369 2.8006434 5.141663 1.3463969 -8.717926 -0.4313746 -0.07932737 4.224369 7.943639 7.736115 7.9709945 -2.8269873 -5.5700045 1.3673102 -6.8279815 -2.533347 1.6604099 -2.9843454 10.690903 0.5422195 -4.7750955 0.78247094 2.9045482 6.6891594 4.89489 -2.4772604 -3.08317 -1.1733646 10.909775 5.2762594 0.82308817 -3.211533 -1.6611061 -0.7052856 -5.0159025 0.58603334 4.872613 1.1801023 2.879985 -1.338951 1.9728711 0.25778228 3.4689877 6.9726834 3.360485 -3.485283 -0.06514451 3.8502932 4.1584687 0.62552285 -4.9094853 -2.1445527 -5.624263 -1.161702 6.3305445 3.5896642 4.654578 1.7398024 -0.77422434 2.0267575 3.7459934 5.5139565 3.4090717 -0.9200327 -1.0641501 -0.019814275 -0.30052683 2.382733 -3.390328 3.3815062 8.451793 -1.0122361 -4.4638233 -0.6083006 -0.76239645 4.3575306 -5.34001 -3.4210541 -3.2518454 2.6005573 -2.9612439 1.0734018 1.4351315 4.1478105 -3.3494146 1.0424005 -0.33069646 -2.927626 4.492122 -2.6018355 -3.7227268 -2.9847357 0.30056322 0.9230892 0.54855776 -1.7348956 7.016501 -1.0820427 -3.9070594 -1.7626895 1.67739 0.448439 3.6540391 1.1121879 -0.18905872 1.5277259 -0.21364076 0.55367666 -0.013257861 -6.137367 -1.2314705 2.4203591 0.5008007 -3.5202384 0.19915877 -1.2400527 3.3999836 -1.2634053 3.7452037 -2.1624944 1.9985999 -5.8239293 0.9495433 2.5271244 1.1890739 -5.5593967 8.576508 8.17674 -2.5413 -9.127265 0.20911945 1.2518618 2.8474088 -2.718689 -3.6593258 0.11253101 4.7675896 -4.84865 1.1333158 -0.43355033 3.7588136 -0.507181 3.945294 -4.3224144 4.72884 -4.9889574 0.052347608 -4.074377 -4.3685484 3.2103004 5.133475 4.862324	D-xylulose 1,5-bisphosphate is a xylulose phosphate that is D-xylulose carrying two phospho groups at positions 1 and 5. It has a role as an EC 4.1.1.39 (ribulose-bisphosphate carboxylase) inhibitor. It derives from a D-xylulose. It is a conjugate acid of a D-xylulose 1,5-bisphosphate(4-).
91828261	-19.476051 51.40019 22.814453 -12.148477 -8.653815 -126.19715 13.351513 -1.4877038 68.42805 28.494526 7.2745085 -30.825129 -54.120335 27.123028 26.961153 -12.146388 35.049755 -53.005634 -148.09912 75.148544 -39.389347 -109.35962 -75.384605 -36.572617 -51.83448 17.436945 27.753338 45.955 8.181816 -48.356693 19.250908 -25.789892 13.882334 61.02582 101.22216 10.545523 -32.79846 70.38884 10.450428 4.6531825 -68.815605 36.970394 -0.66494995 2.019487 -26.070143 -1.4497902 -6.5362525 47.502563 -20.393623 128.83511 56.366913 -18.067621 63.648083 21.803293 94.14511 5.6744103 -15.855277 74.344536 -22.646362 -17.594215 39.545605 -50.586098 14.643735 50.044605 -46.750355 -0.3384508 42.566284 21.835176 0.77303576 -43.377018 6.2444434 30.837414 -79.2402 22.640425 -2.296604 -35.441906 -107.41981 68.72123 2.612545 22.76352 -71.72392 -51.930374 -33.587822 24.378319 42.82244 -28.18698 54.34511 21.400068 61.79425 -15.805857 -8.474471 -2.348355 -0.8784075 35.066696 -15.296812 -10.62687 58.610752 11.331479 -9.782217 -26.55673 67.5259 -8.736763 -91.32003 -14.760622 51.456535 17.269747 -21.717918 7.8854127 8.173357 44.823055 -48.523277 29.16994 11.296436 -8.306386 95.50269 -59.034702 -29.460938 40.90258 66.93231 52.093433 50.37846 23.696508 -72.97189 -24.692867 52.37949 -118.942085 104.26678 65.517296 -75.30794 55.639915 2.89071 38.805016 -97.7391 108.12373 138.73582 18.449125 23.616255 -19.48293 120.337944 85.537766 -46.317257 -6.837697 16.359468 37.133938 138.91344 -70.61304 -46.672398 106.85252 -72.71719 10.415027 40.718433 33.04156 -71.91747 29.389782 13.062833 34.476574 119.59491 70.65826 127.562386 -30.719715 -121.37241 -2.709327 -62.928165 -6.2114434 32.232174 -20.979277 174.16243 48.883957 -78.728806 4.4221497 49.105583 70.26334 59.941555 -16.330706 -24.488256 3.8735948 106.74426 97.55901 -27.454777 -20.040207 -62.33614 6.77449 -69.715454 14.802902 13.70106 -12.229872 9.366112 -41.70021 29.675451 -0.7243315 51.749763 38.443474 23.412062 31.808039 11.318813 46.838238 25.446983 10.5085745 18.718971 12.313806 -3.2984304 -5.3148746 37.054405 84.782715 35.24755 -8.765953 -2.6691704 -2.2790494 0.39252576 48.18797 23.379868 -17.769768 -43.75995 -19.630339 -22.404966 55.22832 -23.344643 -6.963926 39.641983 -28.910837 -7.705105 7.439477 -15.0808935 66.99005 -42.49716 -53.159504 -61.254494 35.034966 14.819421 43.535595 1.0719125 19.198671 9.52115 0.810071 -2.8448668 6.0369997 62.303005 -1.5302479 -94.91123 -51.17793 -9.921759 -1.9377455 -3.1321602 -20.497732 55.483162 6.307933 5.105126 -42.718708 -24.371115 -9.122199 32.342957 23.801165 -35.41314 40.36534 32.14658 47.68852 7.3759174 -87.16121 -35.737724 22.043291 -39.741585 -45.46324 14.810991 -9.808826 14.133316 -24.140455 45.49927 37.335182 70.90763 -26.112385 9.784213 7.725267 3.8347256 10.362801 97.64631 88.36717 -18.02907 -43.84187 43.430084 41.658215 -4.8489 -7.7765822 19.466288 6.9459367 64.8251 -56.427017 -38.47401 -17.064453 76.83235 16.132322 48.53779 -53.729332 120.09064 -20.200111 21.427591 -109.85268 -23.010769 -25.840841 58.908333 33.37843	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a pentadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannopyranosyl linear tetrasaccharide unit [linked (1->3)]. It is a glucosamine oligosaccharide and an amino oligosaccharide.
9931891	-2.2041676 8.431379 -3.3995357 -6.1239734 1.0355389 -6.465913 -8.73632 5.0193076 -7.5966496 4.70461 6.0554905 -8.19521 1.5145153 8.281688 4.222543 -5.065588 0.89495885 0.99809766 -12.737014 5.4953394 -8.025139 -1.4084116 -1.5014517 -10.066523 -2.965219 0.97549677 -2.4597073 10.446606 -3.776905 -7.8547106 -1.868048 0.008019008 1.353571 6.6799316 3.0346913 7.415838 1.5247033 7.2050633 -0.6553465 1.0762123 -4.3639193 1.8732566 1.5184807 -4.6147323 -7.5568595 -2.6346352 9.774311 -4.5656486 -0.84348774 4.5414324 9.359648 0.06498188 4.303613 5.0435104 -1.8678619 -2.8319137 -0.8990247 -6.6642504 -6.4916434 -2.5794625 -2.1775093 -3.7179766 1.432223 6.9922795 -1.1312882 3.4375 -1.6743302 -0.45796657 -1.6159955 3.7543926 -1.0652896 4.9870954 -5.7971725 0.9586987 -3.5306764 0.6664352 -4.755615 9.349507 5.8096595 9.017303 0.9529845 -3.0782537 2.9392176 2.188568 -3.388604 -1.6218134 3.83793 -1.2398533 13.451931 -4.0059853 -4.2513595 -8.030522 0.8988007 0.18359189 0.73019654 3.002736 -1.0068635 -0.54196095 -4.680348 2.9983587 -3.078125 -4.2502704 -5.319088 -4.1638865 1.2495086 1.0227674 0.6186641 -4.438723 0.4366131 5.9630976 -5.239376 -4.7231803 -9.948862 -5.5004644 6.9654393 -4.451906 4.34741 4.633381 1.1333628 10.18692 4.4259796 -0.57746756 -9.360758 -0.5654402 10.615432 -12.111327 10.3706665 8.640024 1.6661685 2.1122482 12.204418 -2.2743883 -10.980514 4.3335195 9.261473 4.046759 -3.305315 -5.3328476 6.513902 5.3369665 -5.6480055 1.5944965 -2.7022538 5.657287 12.594409 -12.861614 -3.8336053 4.352754 -9.7286 2.7205646 12.169553 -7.2119446 -15.407273 3.9708896 -3.9345167 -0.6851108 4.600386 3.2681787 5.633909 -10.832617 -3.184041 -0.7705381 -8.102944 -4.639836 5.7011175 -4.103961 14.164643 6.1437736 -2.7714229 0.1532472 0.34368905 -1.6553085 8.308186 -0.60951895 3.3079908 -7.2752347 8.316876 1.3889954 -10.330196 -5.0615325 9.507107 -0.2597907 -6.1561117 -0.87252104 6.902039 2.826154 -8.615875 7.2014585 -2.6852033 2.209683 11.293982 1.2681581 -1.8986948 -4.732446 -4.5190697 -4.641966 2.6992886 1.6773919 0.27562767 -0.7033148 0.20549813 -9.932074 1.7752924 4.8023443 0.8951461 1.876434 1.8924556 -1.5111098 7.856351 4.753169 -1.3457536 8.975005 4.7252326 2.1443896 7.138605 3.2150936 -5.5341034 5.4482613 1.5934391 -2.5710092 1.2632228 -11.071685 -8.281941 -2.1739035 -14.252985 1.3489351 7.883486 -3.0706193 0.55303025 -2.6795228 1.3265313 11.267053 0.81803226 -5.10291 -0.91647077 1.7988014 -0.5169158 -0.1120829 1.727933 -0.29360315 -0.6221726 -5.368914 -4.3335633 0.38047922 -0.19946447 -3.5042703 6.5042434 -1.0427017 -6.627354 2.8901315 4.24581 4.3925714 6.6682196 -1.7650172 -4.7737703 -0.45574686 6.061917 -6.729809 -0.2436373 -7.9027867 -0.83705235 -3.446194 -8.440233 4.819026 -4.3603535 -0.46878055 -2.6345403 -1.0311911 1.3127179 4.3262525 0.7936901 -1.5912787 4.0755177 9.4473 15.321517 -2.9780626 2.5686932 2.341304 0.89040464 -3.1145337 -8.136613 -8.947141 -4.838964 7.488783 6.320147 -1.8114351 6.154966 -1.4824677 5.557468 -0.51834923 4.2452707 2.7739224 8.117827 -5.006038 3.5740256 -7.601774 2.1908364 3.572643 1.1996229 5.9328613	ACT-333679 is a member of the class of pyrazines that is {4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetic acid carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. The active metabolite of selexipag, an orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an orphan drug, a platelet aggregation inhibitor, a prostacyclin receptor agonist, a vasodilator agent and a drug metabolite. It is an aromatic amine, an ether, a member of pyrazines, a sulfonamide, a tertiary amino compound and a monocarboxylic acid.
5479530	-2.842437 6.478289 -10.370436 -1.6846342 -2.6066632 -7.917952 -6.819078 1.3781462 -0.62246615 5.7273955 2.3594167 -11.1661215 1.8544595 10.332008 -0.6253445 -3.9781563 4.410846 0.48412892 -12.018861 9.264673 -2.902702 -5.6743913 -8.506622 -8.227736 -5.03066 -0.44497633 -0.059597164 6.728574 -5.7505336 -9.635736 -0.31693017 0.32030287 4.073266 13.4536 6.051224 6.9697495 -3.1581059 -0.4634952 0.42895466 1.9666039 -1.3617673 6.304152 0.2606677 4.115573 -7.1282372 -2.3954713 10.728915 -7.069955 -2.5992968 -2.093155 10.624499 -0.31733027 6.284683 7.3783193 3.1067514 -0.6031448 -0.49207285 -4.635219 -3.8266025 -5.0553503 0.94469994 -8.302835 0.9397118 10.009577 -9.279547 2.8884218 2.005287 6.7724543 -6.0082555 6.261662 3.8007112 5.8613114 -13.690508 -6.992084 -6.097869 -4.674395 -14.757435 4.71633 10.206486 11.433771 -3.4531763 -8.69961 1.2207205 9.5704975 -0.8238147 2.3314004 3.9613898 5.772848 14.365198 -7.5532007 -12.288885 -2.6145053 0.20397773 9.200828 -7.664171 4.6043 5.242097 -4.094378 -2.296123 2.0144749 4.1904564 -9.031716 -12.022951 -2.4302003 7.133407 -4.4450903 1.3869411 -2.5960393 -5.0393505 11.186143 -2.443327 -3.6911397 -14.324019 -5.773937 6.9109573 -3.7275963 6.3182983 3.09036 4.4275126 9.008766 4.3882422 -8.288908 -7.742416 -0.96932244 10.870494 -7.6313324 21.303955 5.6402087 0.10842839 10.361621 9.04538 3.1996355 -14.959648 11.27107 16.58059 -2.5702999 2.7918446 0.5447198 10.106719 10.625357 -3.499328 -2.9639769 -2.1346512 5.446933 14.515557 -5.4338036 -6.523157 13.896429 -11.762698 -0.0009534806 7.8234367 -2.430522 -13.707718 1.2989705 -0.48861194 -5.132922 9.912201 4.9691367 5.766306 -12.608386 -8.125676 -1.1549906 -18.949114 -0.62129074 3.2150905 -13.364928 21.594334 9.667903 -3.749452 -5.3579884 -1.1532304 -3.6716373 16.086382 0.552884 1.5049953 -4.375496 9.865767 9.838794 -1.3987972 3.6832252 4.345579 -1.625142 -1.1208851 -7.0394626 5.8454638 -5.498874 -5.261319 5.87131 1.0382721 -2.8570395 18.25112 -1.189233 4.705161 -3.4578965 -6.2835765 -0.14472389 0.047744468 -2.1998763 0.9073696 -3.3234372 -0.77011174 -13.719799 2.6975303 8.146996 -0.032270875 3.3314612 5.5683236 -6.849447 9.394906 2.2778206 6.172348 5.911436 8.386352 11.681602 7.511242 11.153955 -3.940321 4.69868 -2.275665 -1.8401623 4.581061 -12.66171 -6.6278315 -2.604905 -16.442822 -2.6132092 7.147806 -8.112464 -5.1587925 -4.3659887 2.5736334 7.104811 -1.9329519 -5.2991495 -0.7001462 4.5639 -0.03905619 -1.8995196 3.397361 -0.14342584 3.9642768 -11.686996 -4.1833887 -2.44687 -0.74547124 -4.909375 9.238721 -0.34711272 -1.921236 0.97079337 9.952709 7.4366326 1.5038927 0.38294658 -6.032859 5.656982 6.8686376 -7.2921586 2.6887257 -8.509301 -1.5078771 -8.457205 -13.2297945 0.8876423 -5.1748915 -1.5765632 1.369479 9.287538 5.6501713 5.7770905 -0.6642624 1.338063 6.717782 11.053623 10.013197 -7.959746 3.4178157 -0.06414551 -6.122716 -4.164325 -7.8766994 -3.682006 -3.8943765 4.710353 4.9824386 -4.3830867 4.5017147 3.0244026 0.8815612 -2.7995024 7.048691 -5.1014776 8.641401 -3.446235 2.305555 -13.184735 0.8084338 6.877125 2.0379806 3.8288517	Ceftriaxone is a third-generation cephalosporin compound having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups. It has a role as an antibacterial drug, an EC 3.5.2.6 (beta-lactamase) inhibitor and a drug allergen. It is a cephalosporin, a member of 1,2,4-triazines, a member of 1,3-thiazoles and an oxime O-ether. It is a conjugate acid of a ceftriaxone(1-).
86289635	-5.8345404 13.515039 5.4308305 -1.608662 -0.47484192 -38.092506 4.310277 -2.5172467 23.68089 8.23102 -1.0575817 -7.9372387 -19.799131 16.169754 11.004794 -3.825589 12.198187 -16.953928 -48.241653 21.11507 -11.455201 -31.008005 -20.471825 -7.7185693 -18.491907 3.7155154 3.1924448 13.602791 4.093453 -12.184005 5.4014864 -3.7641597 3.895352 16.898613 34.844913 -1.3102963 -9.900591 20.272472 3.193445 -0.4377054 -20.723248 9.45739 -4.4217377 -0.2739662 -5.187155 -2.8071315 -2.711195 12.3459635 0.1297552 41.24107 14.14867 -6.9091578 19.860554 1.0199401 31.135359 1.81377 -9.154756 19.051157 -8.211173 -2.3107862 7.9241977 -13.4848175 1.1927577 12.365301 -12.905228 0.74860823 9.376031 8.695494 -0.084509134 -14.979749 0.41700792 8.413987 -22.772999 9.696851 0.2393052 -13.493108 -35.67138 22.128757 -0.23520151 7.087963 -21.589401 -12.390228 -9.65832 7.1876264 11.000199 -5.6971984 15.86308 2.6101406 15.419009 -7.1971345 -4.5356994 -0.37820292 -1.4909418 6.5122747 -5.000595 -8.964347 16.450817 5.7571225 3.2823155 -9.10251 19.459757 -4.7886853 -25.53989 -0.59674066 19.091516 9.355921 -3.1211627 -0.8146669 1.4231995 9.981918 -14.968385 12.337251 6.7930627 -3.5017512 28.21972 -18.601215 -6.4427295 11.397577 20.20708 14.50305 16.785124 6.9876604 -18.822308 -7.799718 12.281164 -39.77744 33.59483 14.866592 -25.32157 15.817102 -0.1487683 6.7388206 -25.969679 33.35378 41.280094 9.534215 9.093577 -6.854123 28.991121 28.216297 -15.991227 -1.456429 4.4982824 6.9472113 40.344658 -13.831989 -14.719219 30.469652 -25.374542 3.121154 15.572347 8.591704 -18.735716 8.381941 -0.36964533 9.505848 35.313267 17.955387 37.679375 -10.387301 -35.991547 4.1147556 -15.228897 -0.6449574 9.961346 -4.3952756 53.672527 17.119629 -23.589737 -0.9850829 17.38229 24.84671 13.220226 -0.8389454 -7.02967 0.41361034 22.060173 24.795567 -6.255096 -4.4983406 -21.319946 4.0691137 -20.342676 -0.050659157 0.32503074 -8.778356 2.8326926 -13.4092245 6.7549725 -1.7745486 12.178651 11.38777 6.204767 13.083266 4.54862 10.974652 4.481637 1.2553906 4.399517 5.1835556 1.8219364 -2.4627895 10.832163 27.751444 9.882465 -0.5761328 -4.4356036 2.682104 -0.121805914 15.398531 3.774084 -6.7636156 -15.008252 -9.009225 -10.546971 16.691158 -1.8537861 0.8692228 7.5383887 -10.383926 -4.489962 -2.0047798 -0.7764589 17.64935 -8.16858 -18.297194 -18.853258 6.4732695 9.907889 9.182321 1.3121827 5.9980593 5.714996 2.2850094 -5.1921916 3.1529775 20.423504 -2.2949848 -27.502726 -12.895293 -6.9790807 -0.9549769 -2.1996481 -3.9998574 16.019672 4.602175 4.410755 -13.348665 -4.8744683 -7.5721326 7.076091 6.2875447 -13.391766 13.07423 12.027946 16.601072 -0.16373292 -27.241306 -10.884882 9.9550495 -15.540477 -9.949159 3.284055 -3.4627004 3.0046892 -5.826175 11.836507 10.435064 19.587015 -3.3694522 2.2172792 -2.4019873 2.3399632 2.5109994 28.043015 23.475172 -4.24794 -12.649875 13.334558 12.49285 -1.9257467 -6.1452284 4.549487 3.126575 17.278265 -16.756126 -11.485222 -9.637389 23.661201 6.7716 8.505823 -11.869154 33.28717 -4.6797237 6.409201 -29.623661 -5.3569293 -8.87343 14.088367 6.6373963	S. flexneri serotype 5a O-polysaccharide (O factor 9-positive) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->3) linkage of an alpha-D-glucosyl group to the Rha(II) residue and by addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (35% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 5a and shows the most common repeating unit. It has a role as an antigen.
5461012	2.7669644 3.0124218 1.7704794 -5.4176955 -0.039414916 -3.1583023 -2.5981345 3.896753 -4.8070426 3.8512285 5.007001 -5.1989775 1.9951352 -1.8903399 -1.3465554 -4.105222 0.31858456 4.155964 -6.293658 -0.49528697 -3.5432673 -2.6330845 -0.2296728 -9.32146 -1.9594035 5.567654 1.1362319 7.169654 -4.015521 -4.9520683 -0.558714 -4.7841115 -0.6364919 4.6647563 6.1902704 4.33058 -2.5895202 9.63003 -1.3308243 6.319207 -1.0628171 -7.0436997 0.02282508 -1.4227977 -7.1424417 1.533031 -1.4419429 1.7289772 -1.2589481 3.4901607 5.6471496 2.8368304 5.3298035 5.1397843 2.795854 -4.9840536 1.05424 -1.5768503 0.34331313 -2.4405332 -0.39066058 -7.2819114 -0.28711015 8.80871 4.2119956 0.5831412 0.08170003 -1.4590694 3.515369 -3.4365196 1.2441723 -1.1107526 -3.9783728 2.544684 -2.2302458 0.6205733 -0.9920462 4.097944 1.5304993 0.6813886 -4.225338 -1.6711836 0.4871409 5.4939904 1.2234528 -0.18916056 0.8190662 2.3174474 7.3002024 -4.5883093 1.4901978 5.1973934 4.6329184 -1.1790279 -0.6285745 -0.6443065 0.93549 0.14541942 3.503087 4.3297048 3.581302 2.3613982 -3.9383504 -0.9026178 -6.9446774 4.306321 0.99254674 -0.010822624 3.3721416 6.0329385 -3.601367 3.6461747 -7.1358204 -1.7968757 0.19507031 0.069576606 -1.225903 2.7946823 4.6500297 7.0002766 9.644476 1.4641421 -2.2999704 -0.46341163 3.1066847 -11.494604 4.995581 8.283116 -0.06219974 5.2223 8.487968 -5.972644 -3.1073084 2.294931 4.906343 -1.9588308 3.460681 1.2609134 10.270863 0.6515472 -4.264561 1.0423914 0.5867275 4.2028728 7.338024 -11.323681 -3.2733002 7.3740406 -5.865708 0.68248004 0.6279226 -0.40646985 -6.5055656 1.5808084 -2.95252 1.947473 3.563546 6.8274207 10.53355 -0.8811401 -8.809715 3.0599036 -3.2032547 -5.563637 5.879153 -0.4983261 2.811266 7.294541 -3.8771186 5.5688043 2.5639696 5.921856 -0.82890403 1.7289218 -1.2922603 -0.1435098 9.097193 3.3325703 -7.125217 -8.38717 1.8213199 1.5213382 -3.2108815 1.1655618 5.3750896 2.7396257 -2.588715 0.53010505 3.4307072 6.708858 1.9027579 9.912154 -1.8549384 -0.61247087 -0.9556289 2.0370479 2.0560758 4.843345 3.8961706 0.9751782 -4.686052 -0.073286906 2.623378 2.709853 0.7607445 -5.3771143 0.9349582 -0.23120087 1.0573772 0.4285645 -3.8535562 0.25217602 3.9571705 -7.2998395 2.1061108 -2.7047527 -4.4264464 -3.2813573 5.8184214 -2.3698332 -2.4265783 5.3114395 -4.532254 3.9944332 -13.327968 1.9310595 -3.3107653 -0.23422284 -4.937143 4.318858 0.63874805 1.1990424 -3.4807112 -3.5550914 1.4148524 0.43726715 8.501677 -1.2669101 -3.12564 -0.43254492 -0.63133466 -1.8301063 1.7588657 -1.793584 1.9170618 2.328019 1.4138799 -0.3806501 -3.4098248 6.429014 5.628198 -0.64017725 -1.3315095 1.9335006 1.5452939 -2.5124521 6.0496907 -4.7378335 -5.1741614 -4.339058 2.343439 -4.415386 -1.2585145 -2.974101 3.1606746 1.2174344 1.1756955 -4.5956597 6.1492195 -2.3533957 -4.222351 -2.4062705 2.4476361 3.0468903 -0.393427 7.9479923 -1.3779106 -1.6667327 4.3205514 -3.8010643 -4.910106 0.8714825 -2.6595109 -2.1838725 6.3480887 3.7022152 1.4508997 -1.9820204 4.9147687 4.741446 7.013865 2.4078562 4.075734 -0.51704 2.50046 -4.16116 3.6296482 0.49800345 3.0897143 3.354774	Palmitoleate is a hexadec-9-enoate that is the conjugate base of palmitoleic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a palmitoleic acid.
5312557	2.936827 6.039998 0.9709386 -6.454462 -0.48373163 -4.7411156 -4.615779 2.8789597 -9.114195 6.1206694 9.805797 -7.5477266 3.4874983 -0.21399578 0.5368995 -4.17583 2.7531571 6.495816 -10.632202 1.2668433 -2.1299465 -1.8772401 1.035811 -11.13452 -4.09772 6.987854 1.2462112 10.402352 -5.294838 -5.894783 0.35350206 -5.5433354 -2.2684782 5.496639 10.942855 7.3415937 -2.701352 12.144317 -0.8584914 7.1222024 0.039332405 -9.471057 -1.5123262 -1.6938239 -9.762343 1.8236147 -1.429867 2.5896955 -2.2833524 5.573385 8.038609 5.4159236 7.127649 6.7295847 3.3628669 -6.626807 -0.88383436 -0.03551829 0.97915727 -4.1902046 -0.39362824 -10.681774 -0.44914943 13.028996 4.6367736 0.7107686 0.84678036 -0.4221583 4.4676065 -7.536949 2.9144306 -2.3482049 -3.8026168 3.3614635 -1.0399592 1.8406701 -1.8112681 7.5148787 3.3855953 1.629254 -4.85463 -0.29404688 1.9254404 10.059495 2.5015314 -0.43308085 -0.3049347 0.67265046 11.30881 -8.277443 2.6104927 5.3490067 8.225552 -2.3265646 -1.0754787 -1.3583058 -0.2597539 0.5560698 3.2138953 5.9588647 4.7237616 2.4124303 -5.7090425 -0.70880294 -8.900361 6.4746923 0.13604142 1.521566 4.7292376 8.394297 -4.679117 4.0054 -10.541888 -4.386365 -0.6255231 0.9685107 -5.0932097 6.8733497 6.215519 9.921682 13.246062 2.0012643 -0.65677375 0.38653913 7.7085104 -17.696253 8.464332 12.772562 -2.8290393 9.042187 10.928279 -8.465169 -4.279736 2.7894464 7.7948785 -3.868278 4.964749 1.5244099 13.206555 2.2977421 -4.9180737 0.81649244 2.447449 5.0818315 9.980669 -15.981437 -5.3080378 10.783905 -8.635768 -0.24397603 0.61551446 -2.1577458 -9.601265 2.9308639 -4.1080112 2.718711 2.6315596 9.940207 15.247472 -2.2342725 -11.07344 4.8633237 -3.4269164 -6.092547 9.262746 1.4277408 3.7262282 10.978426 -3.9294155 6.537721 1.8427057 7.637328 -0.56901723 3.0713422 -1.0573022 1.1992693 13.217342 3.713087 -9.707993 -8.171795 0.9604848 2.2673776 -4.733109 0.5603009 8.289039 3.5915823 -4.084107 -0.9317002 4.9920964 8.561116 2.4436579 11.744524 -0.75637984 -1.5129658 1.3057585 4.5492487 4.72566 5.7953362 6.6216726 2.453834 -3.4501548 1.1095667 2.7203155 1.5503062 2.5373116 -7.459486 1.2203867 -3.3357549 2.015479 -1.6619737 -4.2659607 2.155678 7.544173 -10.536469 3.883162 -3.5449963 -2.729934 -5.8157187 7.6190777 -4.4678993 -4.168896 9.053486 -6.651977 4.668697 -18.108614 4.3889084 -7.352122 -0.76126844 -6.3198714 6.7656183 3.2148728 1.5471312 -3.2795 -5.474946 1.8659899 0.954065 11.219309 -1.4983209 -7.089346 -3.3519583 -2.571296 -2.6434066 2.3036113 -2.0611687 0.57990575 4.1650686 0.12053606 -0.94613534 -4.7973413 11.029662 8.624349 0.32512134 -2.131701 2.2315009 3.5577605 -4.9427056 9.135963 -4.6577187 -9.294152 -6.296352 3.4603846 -5.799284 -3.4594803 -4.375468 3.104622 1.0234287 4.9464216 -6.288206 8.619423 -3.0144536 -6.3493037 -3.025106 0.9701302 3.0318446 -2.0808115 12.94395 -2.7804203 -0.3595825 7.8634048 -5.571934 -7.3380804 4.0195947 -2.6382954 -0.022366405 7.87193 6.8420324 1.5545676 -3.1811771 7.3236656 7.542927 6.567078 1.5713327 5.3806844 -0.5592445 4.0899935 -3.5897882 4.5886507 0.29220968 2.8304749 3.5613813	(13Z,16Z,19Z)-docosatrienoic acid is a long-chain omega-3 fatty acid that is docosanoic acid having three double bonds located at positions 13, 16 and 19 (the (13Z,16Z,19Z-geoisomer). It is an omega-3 fatty acid and a docosatrienoic acid. It is a conjugate acid of a (13Z,16Z,19Z)-docosatrienoate.
123630	-0.66639614 4.2293825 -4.344776 -0.08864026 -3.0120497 -3.66873 -2.9743056 1.6223689 0.89124495 2.9979982 3.6833947 -3.3890276 -0.277392 3.418833 -0.6723941 -1.5512222 3.8476412 1.5660911 -5.854169 4.319167 -3.7097435 -1.8687918 -5.4639173 -2.1537979 -3.2853281 -0.10288507 -1.9167587 3.5444672 -2.718046 -5.7111883 -1.0133489 -0.22318295 2.0881612 5.8166733 3.512173 1.5170965 1.5505669 0.38860247 0.8830458 -0.40900075 -1.9961663 2.2870715 4.123042 -0.3257851 -4.41914 -0.74379206 4.285881 -2.1115365 -2.6288188 -1.9172823 6.2872224 -1.1398154 3.718471 3.1076424 0.1328392 3.476464 -1.7947896 -1.1095011 -2.4604719 -1.7023845 2.450726 -3.0306656 0.21412168 6.593478 -4.8508277 0.5164261 0.70645076 1.801927 -0.41087666 2.887396 -1.1782804 3.0580983 -4.237438 -2.0850317 -1.2425963 -1.6698482 -4.4532504 4.7601585 5.1626406 5.51425 -0.047802612 -2.6881728 2.8535724 6.4889946 -1.1575453 -1.866639 2.4370277 0.95212406 7.479077 -5.031875 -2.3936665 -3.4145987 -0.6505673 1.7881812 -4.503718 2.832358 1.117891 -0.98288083 -2.106748 0.002006337 0.51132655 -4.18599 -4.6849694 -0.3459522 3.752203 0.5271824 -0.07380529 -2.4475672 -3.8569777 7.2146425 -1.2693365 -1.2389333 -2.0269892 -3.5692568 3.8256176 -1.7031893 0.9495654 1.729417 4.044018 4.4164615 -0.014138795 -1.9201378 -5.877721 -0.93824095 5.2901883 -4.6815214 9.462123 3.3522131 1.3881456 4.904451 2.8618853 0.048728235 -7.253428 4.069458 10.349101 0.8452368 3.988222 0.31072158 5.4037504 5.5576525 0.6681257 1.4520155 1.5744863 2.6028926 6.474686 -3.3489368 -6.7100253 7.9343843 -3.2966027 0.011788726 4.54238 -2.256668 -5.6207066 0.40181026 -0.23030917 -1.527546 4.6759496 2.1271403 2.687103 -5.203149 -2.8475595 -0.67797756 -9.371063 0.754778 -2.3398664 -6.9976115 13.805474 4.4137597 -4.8699307 -1.966148 0.9207136 -2.031208 6.6201735 0.15352479 1.3751473 -2.5351639 3.1936085 2.5200615 -1.2169608 4.106552 0.5215409 0.28443658 -3.946754 -1.9010248 3.0721853 -0.09958431 -4.007844 3.391762 -0.4245485 -1.1170504 9.543708 1.0001231 2.2285135 -2.775108 0.3286857 0.5459145 3.052978 -0.12151989 1.5014216 0.42258948 1.8991822 -4.2300587 1.7807494 4.8531876 0.7389684 3.6642325 3.6557028 -3.382192 3.7277317 3.5350325 2.434868 3.6347969 4.083998 3.6844642 5.402343 3.3221385 -1.161464 1.2843273 -1.4424758 1.589063 3.4065375 -10.605568 -3.5528028 -1.247121 -6.6461706 -3.077955 1.3304901 -3.2851882 0.13156977 -0.72629756 1.3274474 5.432781 1.8377012 0.5229368 -0.74127436 1.7825875 -0.59152865 2.3345811 -0.0689629 -1.6861688 0.45556498 -6.7545605 -6.949977 1.2595692 -2.5994222 -3.6204662 4.6006117 1.2607291 -5.1128225 -3.1442232 5.2912703 2.9778495 3.2175682 -0.35817644 -1.6775767 3.0192533 2.870542 -4.763815 -0.9327246 -2.802236 -1.8010597 -0.2819924 -5.327732 2.113946 -3.4240186 -3.7858562 0.3947255 0.041288156 3.9239426 1.5793465 0.061325382 -0.15773553 2.4033728 6.3170595 7.6193485 -2.6410942 0.90320235 0.044740163 -4.93845 -3.0005074 -4.477796 -3.8149686 -2.648993 3.0777225 3.8091753 -3.718173 -2.609041 -0.174398 2.8130088 1.8826439 5.674552 -2.6638417 7.2893066 -2.0770044 0.98354936 -5.9125876 2.11072 0.7712081 2.300741 1.48593	Tazobactam is a member of the class of penicillanic acids that is sulbactam in which one of the exocyclic methyl hydrogens is replaced by a 1,2,3-triazol-1-yl group; used (in the form of its sodium salt) in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. It has a role as an antimicrobial agent, an antiinfective agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a member of penicillanic acids and a member of triazoles. It derives from a sulbactam. It is a conjugate acid of a tazobactam(1-).
117964389	-2.8072484 13.532604 5.010568 -0.8358051 1.3947539 -34.50822 2.776852 0.38578936 19.289614 5.7535725 -3.3434434 -8.510569 -17.147787 10.496418 6.743822 -4.1481204 8.185844 -11.928508 -38.639683 18.778988 -10.236031 -22.500528 -16.960188 -10.10392 -14.782084 5.073486 2.267689 9.454725 1.3796847 -7.6913285 2.173402 -1.025559 6.2531247 15.823425 28.200489 0.8420248 -7.913884 16.859264 3.7988436 1.810261 -19.143764 5.8310075 -4.09771 1.5571556 -5.844557 0.43923977 -2.312631 10.455681 -2.80761 33.450386 10.35782 -4.3219566 14.501537 1.8821151 23.549921 2.1281555 -6.053966 13.566237 -5.721871 -4.0860796 5.251508 -12.037107 1.7776434 10.019878 -10.922051 0.29614732 6.455603 7.661549 -1.3170027 -10.849192 1.9557546 8.98738 -15.538462 6.8355446 -0.4531335 -12.146981 -27.428858 19.825686 -1.1368902 6.9900336 -14.600507 -13.427486 -7.594879 6.347049 9.337481 -4.317711 12.078961 6.294149 12.499411 -5.9978304 -2.1170197 -1.6435816 -3.206154 5.465404 -3.4779222 -9.8339 12.048045 3.893626 0.7624649 -5.487073 14.8712225 -1.825315 -21.103237 -0.7098694 14.940743 7.5583897 -1.5995284 0.6021054 1.8907353 7.046315 -11.704836 9.512534 6.330657 -3.575469 23.0229 -16.144934 -6.1541243 9.146181 17.06206 13.596529 15.88812 5.566838 -19.91999 -7.264162 8.826202 -32.343567 26.73234 13.353313 -21.497458 12.455242 0.9263189 3.9169016 -17.364046 25.424797 36.11599 8.786014 8.937286 -4.026809 25.497168 21.506098 -13.903365 -0.37868524 6.623407 6.8387456 36.019352 -13.94087 -14.384097 26.52356 -20.75368 5.2839622 16.425884 6.2042484 -12.173798 4.218183 -1.4419938 12.532333 31.58377 15.20423 30.561842 -7.675709 -30.69487 1.768478 -12.921604 -0.7459882 9.31684 -5.617707 48.541092 12.5749655 -16.926914 -1.1377952 13.343364 17.385143 13.350358 -4.7224827 -4.4781947 1.2785571 21.23675 19.09416 -7.4161487 -3.5997615 -16.055122 3.0024464 -18.816164 -1.4622306 4.0373735 -4.6909213 5.2786584 -14.034518 5.268384 -1.7790009 13.2653675 9.746353 4.79997 10.938326 -0.4108309 11.664575 4.020044 2.9523964 3.4454505 2.1044366 -0.59730685 -1.9580666 9.800242 23.25091 8.172108 -1.5412232 -4.1381154 2.64436 -0.7218453 14.292924 2.3483756 -3.982925 -12.946873 -7.7958107 -5.53869 13.29182 -4.712657 -1.230214 7.7634993 -9.771465 -4.7343574 -3.90194 -1.6422913 15.229425 -8.168149 -17.098858 -16.215406 4.8681216 7.5081587 6.3728533 0.93655473 6.4098077 3.7927115 2.8240693 -3.809857 3.9760203 19.77211 -0.7705202 -21.28403 -9.328901 -6.1833515 -3.642715 -2.349613 -0.7505665 13.392937 1.8534008 3.2097094 -10.930549 -4.1616955 -4.308509 7.217496 4.6742473 -11.311818 9.859947 11.459885 14.458669 1.5446675 -26.37568 -9.274021 6.3265953 -11.812221 -10.090672 4.378498 -1.0039967 4.019033 -7.56834 12.961096 7.0497 14.964371 -2.7756262 -0.3784877 2.86687 3.3889616 1.9841701 25.340006 23.365345 -2.923061 -12.142513 9.229027 9.782859 1.6608417 -7.392772 3.8875751 -1.7381285 16.361416 -14.885357 -9.20824 -6.686288 19.300268 5.2979026 8.427153 -10.520736 27.635736 -2.8993492 6.627176 -23.80861 -3.3783245 -8.303902 14.054571 6.3524804	Beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->3)-beta-D-GlcpA-(1->4)-beta-D-GlcpOCH2CH2NH2 is a beta-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide, a synthetic dimer of cellobiuronic acid in which the two beta-D-glucuronosyl-(1->4)-beta-D-glucosyl disaccharide units are linked (1->3) It is a beta-D-glucoside and a tetrasaccharide derivative.
1249	-0.863021 2.9095566 -1.5533001 -2.5748296 0.49340996 -9.028141 -2.9237242 1.4678236 0.73510325 1.7235167 6.5942235 -6.977828 0.4285204 10.876404 7.89792 2.957866 6.884575 -0.35364273 -12.28066 5.433219 -3.5510914 -8.761126 0.041786164 -5.1390276 1.4057937 1.1303627 1.1692137 9.100043 -1.6923631 -0.5932441 0.7038968 -2.374423 4.8528247 5.484595 2.005167 2.0662673 0.70393854 2.2014751 -0.6492569 -3.855418 -3.941838 1.544037 0.43564886 -6.2030535 3.248223 -2.633977 7.4649305 -3.5778077 2.9688115 10.044559 4.9568114 -1.1461345 3.8665829 2.8315291 -0.5470669 4.4217186 -8.69238 -0.81620157 -2.232536 -1.661286 -2.6966522 -3.573834 -1.8078958 2.8892329 -0.19272143 -4.727086 2.4560556 3.0579746 -2.059512 3.1565056 4.5305996 -0.54746187 -0.30860955 0.8996229 -0.9070602 -6.0558777 -7.8944182 11.424267 8.618771 5.2993975 1.5268567 -4.746979 -1.219276 -0.3592619 1.9446411 -2.6099355 -0.5780908 -3.9432366 10.801916 -3.8539286 0.123878226 -6.333273 -1.4549733 -0.004004311 1.392951 2.607301 1.8664402 1.4999391 -5.252323 -1.002878 2.5923722 -8.991142 -9.496151 -1.8315868 7.473975 2.1426866 -2.8473961 -3.0226038 2.3405342 -2.8360848 -5.361702 -1.3901508 0.1468283 0.21985549 8.96547 -6.0984483 -0.068029836 -2.720531 3.269984 7.5569773 5.0056896 0.7474267 -6.0439725 -3.1695597 8.775868 -7.9296103 5.2322206 5.805458 -6.535192 3.0321174 0.7533879 1.5156035 -9.404924 -1.0598031 12.529961 6.7638273 -0.8278768 -3.1686158 5.281795 8.44798 -4.0424457 -2.1057916 -1.0501736 5.0692544 9.38475 -7.077236 -2.682963 0.94007224 -7.499053 1.9226378 7.868601 -1.5040878 -14.782251 3.025883 -3.3003569 3.660382 9.046802 1.4485867 -0.8537517 -7.9441137 -5.1124716 0.52426434 -1.1375791 -3.5580518 6.0867505 -3.1383944 12.707525 4.4112854 -2.8033795 -6.6669908 -1.6708076 3.3667603 7.0640006 -2.8718138 1.1259054 -0.2159399 3.48177 3.0302107 -3.232634 5.9877024 2.2382667 -2.2535386 -11.406199 -3.567826 4.2582135 -3.3155901 -3.160069 0.30688393 -0.33590242 3.273397 3.858673 0.581667 1.7366419 1.4837414 -7.580155 1.5160365 5.3138967 -3.1104295 -1.4848696 -1.2595557 4.1267886 -7.609045 4.313833 4.122741 -0.2315706 -1.6846722 -1.866278 -2.4071546 3.9489102 2.8318954 -0.36645094 4.9691358 -1.5291055 -3.5802433 2.8074222 1.2462362 -0.07141181 2.8252852 -0.6300031 -4.302656 3.2184901 -7.505465 -4.2451367 0.2764083 -5.456088 -4.1472254 3.5361161 -2.2275734 0.5248891 -4.635427 6.1845474 6.503273 3.8593752 -0.17114177 -4.4994173 0.16036245 -2.1693974 1.9068285 -0.64122117 -5.4577355 0.1902282 -6.027955 -5.671151 0.85859454 3.4935365 -0.9133552 0.6589345 -0.39745447 -0.67606425 0.6555679 2.2058697 8.00686 0.9801886 3.3223062 -2.3273847 -0.44284385 2.37988 -7.691464 -0.3628198 -2.9294004 -1.1475819 -5.5638576 -4.3130937 2.757898 -8.500251 0.050068513 1.2908942 0.8949102 1.9596565 5.181503 3.4144492 -2.9284923 -0.63055396 10.253513 8.210023 -1.5962136 4.5056806 4.54146 2.4974272 -0.2639929 -9.5738325 -5.6299233 -4.461964 5.10628 7.507491 -7.966254 0.844923 -1.3106375 8.9482 2.5820103 -0.067688376 -0.7132414 8.331658 -0.832777 1.1224284 -7.1793203 4.097401 -5.7670426 3.4867048 3.4400218	Flavan-3,3',4',5,5',7-hexol is a hydroxyflavan that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group. It is a hydroxyflavan, a secondary alcohol and a polyphenol.
3598	-2.806493 3.5545344 -5.300556 -3.314545 2.2553873 -3.8832052 -9.206723 -0.643216 1.2081139 -6.624522 8.39419 -6.3557873 -1.7462478 7.4696984 3.057818 3.4485183 5.9882684 -0.33129677 -16.093811 4.8020926 -7.0750365 -6.930035 4.0005226 -6.1350203 1.6855855 0.1565777 -1.923399 9.234627 1.4285722 -1.5542535 -3.7117312 -4.7268963 11.713315 8.10491 -0.4716195 9.067133 2.7117708 0.5915778 2.3467062 -2.8140957 -4.414972 -6.4667864 0.096589044 -11.437285 -0.60215867 -2.1815143 8.53845 -10.198893 1.0126619 5.259903 3.222156 1.5747764 10.459078 6.112878 3.2016566 8.121545 -9.561625 -3.4366868 -8.069403 -1.8513173 -0.37819582 1.1434004 1.3087597 6.3498306 -1.292719 0.7699133 3.442108 8.279098 -3.2888465 6.458587 4.338974 4.8293 -0.12492895 -3.8644547 -2.6216347 -2.7695177 0.7305429 7.848042 13.72645 9.280961 2.8195617 -5.6736975 -1.1784279 -2.4339635 -0.9932505 -1.4423835 -1.8132216 2.3107705 10.868893 -0.47660503 -0.11329135 -5.033659 1.3803008 2.6508775 -0.46654114 6.245851 -4.39069 5.180984 -7.8077717 1.4906781 6.7866282 -4.948373 -11.394717 -3.654177 3.4658482 1.267999 0.12284135 1.0354366 1.1910766 -0.87723863 -2.6817353 -5.9028244 -2.865217 -4.637088 2.8564343 -4.99578 1.9933686 1.0942099 -1.7286248 5.4857554 5.0541153 -7.500416 -7.106646 -3.3497818 4.8740096 -2.9285545 4.9223933 0.22850566 -2.2480533 1.1965544 2.7619984 -3.4425523 -11.166601 7.4567175 11.163525 5.360217 -0.049797714 -2.650559 5.9781713 5.0850067 -0.2999891 -2.4988863 -1.053688 0.3610633 5.3728323 -12.026553 -4.5123215 4.7163944 -8.861886 -2.1617904 6.8413 -1.9484242 -11.315107 0.5290571 0.8674832 0.7304705 10.993182 -1.0052012 -6.60661 -5.6909757 -0.1577307 0.13705446 -5.9383044 -3.676452 3.8349948 -7.2102795 15.440264 5.4465046 -4.12092 -3.1082487 -4.9482813 0.9336955 9.889173 -5.629226 3.422572 -5.020487 2.9721444 -6.6083207 -4.153753 1.9953278 4.196691 1.2357807 -6.0071993 -5.928405 7.375941 -0.1807586 -8.077484 5.421047 -0.44275892 -0.21465644 9.467169 3.1349635 -0.64567035 -0.8725951 -7.1569047 -2.1767719 2.6640286 -8.493481 -3.3012707 -3.7932057 4.9604616 -11.115484 6.2056007 1.0664911 -0.29541028 0.08465233 -3.5202844 -1.9675244 4.7434406 -2.2881882 -8.7916355 10.198893 5.3998947 0.2515754 5.0806828 -1.5731236 -2.5534835 -0.8243955 -4.263054 0.5266908 6.032411 -10.581332 -5.2377405 0.19899324 -2.7943819 -2.1972847 6.3896465 -14.761609 4.921693 -6.358533 7.729454 7.342569 4.4447165 0.85203826 -2.4090495 1.7149066 2.3768086 0.17190515 -2.4882832 6.688113 -0.53966224 -9.962415 -1.8546078 5.3076854 -2.7199843 -0.52424073 7.642993 2.6785948 -4.913264 -0.7608028 0.68806916 4.9442477 3.3447309 -3.510648 -6.667142 -5.469827 6.2343745 -2.4545188 4.133681 -6.085557 1.4395359 -1.7117801 -2.4628363 6.5514646 -8.201078 -1.6043082 -1.3809286 1.8603675 2.2216194 4.51625 5.7048655 -6.0918055 2.7749789 11.431908 11.336017 -7.273118 2.7179997 8.811971 -3.7128193 -0.5471495 -12.705778 -7.0468264 -6.40337 5.2688093 2.4876235 1.0091493 4.8282332 -1.88421 3.3290112 -4.5861907 1.290728 6.151253 2.056653 -6.6906962 7.4891324 1.0034723 4.051358 6.286862 -0.7082287 0.32476	Hexachlorophene is an organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union. It has a role as an antiseptic drug, an acaricide, an antibacterial agent and an antifungal agrochemical. It is a polyphenol, a trichlorobenzene and a bridged diphenyl fungicide.
71627216	-2.7139137 10.04569 -5.7222614 -4.4943047 -4.593307 -13.985758 -12.426054 1.8696098 -5.2688317 4.8087535 18.89468 -16.741562 7.2710443 17.575197 7.30941 -2.815616 9.565468 4.6498957 -19.470566 11.371177 -6.7841153 -6.517269 0.60972035 -14.109954 -4.1255245 -2.2097664 2.6054573 20.772797 -6.975633 -8.742204 -1.2542136 -4.0942316 7.0746117 9.739918 7.6409492 9.065499 3.7402904 2.35945 2.315467 1.1301848 -0.31836015 4.8517666 1.088146 -10.732337 0.27316642 -6.171449 12.726966 -8.168497 -0.9482391 2.1366107 15.504419 -0.517959 2.5712318 7.7422833 -4.297272 1.4479313 -8.94955 -5.583851 -3.2617927 -2.6807497 -4.796748 0.87924457 -5.929503 5.798469 -4.412141 1.7556995 3.2320437 4.94477 0.7010286 2.5737998 6.1329474 3.4292755 -4.4549026 -1.3913367 -3.749745 -9.550087 -16.43985 17.871155 18.089834 19.107533 0.63312334 -10.370678 0.71745884 6.4220796 1.6062047 -4.3317647 -5.8306203 -6.6455054 19.81288 -10.2321 -3.2943385 -9.613169 2.0497377 3.4304118 -1.8267207 2.8386595 4.204971 -3.426973 -12.171236 0.54751015 -0.04086496 -12.090251 -13.655815 -3.948247 8.26557 3.545909 -0.7017271 -12.571999 1.385208 6.119315 -5.5234385 -6.5483418 -10.987137 -6.4289465 13.091818 -4.0545316 2.8399384 3.913713 5.6330447 12.036124 6.725519 -5.1391754 -7.4037676 -5.2273345 16.7364 -16.261047 15.720656 11.749034 -4.818454 7.221407 7.614625 -2.3034635 -18.613604 1.7307353 17.886595 7.6809335 1.1283737 -6.742754 8.189713 16.431116 -3.3488064 -0.40471855 -2.047181 8.946161 16.91706 -14.331592 -8.55658 6.6507545 -6.876776 -0.4224288 11.431834 -6.5146565 -24.659653 4.6309423 -0.9374964 0.050728858 7.9641733 0.934971 3.8098598 -14.826127 -7.787865 3.503179 -7.8466077 -3.387487 13.855378 -8.631476 18.665697 12.064775 -8.432267 -8.607274 -2.4061844 5.2975106 11.951799 -1.4748534 3.3353622 -4.2541776 8.122573 4.268996 -6.960074 6.4633994 10.126757 -3.7244217 -15.696653 -8.254704 6.421961 -5.506364 -14.698148 7.1844425 -2.271269 0.3939192 12.5357485 1.003737 8.030257 -3.1235628 -7.0807204 3.0322642 13.949157 -5.161599 1.4498833 0.62108064 3.6546695 -13.600127 4.7072387 6.986477 1.7060169 2.5650358 1.8625119 -9.92002 11.954018 2.4876432 -0.36460122 12.74593 8.450689 0.078889936 12.293333 0.78770554 -1.8104684 1.6227622 -1.9275701 -3.4129262 8.65402 -11.879906 -14.49198 -2.1595378 -13.275023 -0.09230827 10.400713 -5.427875 -0.35311592 -6.3309364 5.6933427 17.77071 4.889424 -6.5357165 -5.199171 -1.689177 -4.782368 -0.9894748 -1.2892113 -5.890485 -2.171586 -13.306271 -8.282382 -0.5587118 -0.7462548 -3.814236 4.791517 2.8147547 -7.725011 3.3125792 7.737607 12.262621 5.4743624 -0.07672231 -8.367086 -0.85364455 8.801886 -8.604898 1.4884766 -12.186469 -2.10244 -12.650829 -15.278866 3.8910887 -15.308727 0.24898604 2.4563735 3.056312 3.139397 4.8361306 3.397412 -6.921335 0.7369166 18.287367 11.440348 -4.6106167 6.549584 10.463806 1.27877 -5.1770325 -21.798243 -7.424646 -10.549407 12.324812 8.68 -7.2120876 4.1134777 1.0856448 10.645438 4.4038963 0.49561292 1.5384392 12.606897 -4.222536 5.6060176 -8.569976 5.723775 -1.9810293 3.67259 11.221039	5-(2,2-diferuloylethen-1-yl)thalidomide is a dicarboximide that is thalidomide substituted at position 5 by an ethenyl group, which in turn is substituted by two feruloyl groups at position 2. The compound is a hybrid based on the structures of thalidomide and curcumin and has been found to exhibit cytotoxicity against human multiple myeloma cells. It has a role as an antineoplastic agent. It is an aromatic ether, a dicarboximide, an enone, a member of isoindoles, a member of piperidones, a polyphenol and a beta-diketone. It derives from a curcumin and a thalidomide.
440238	-2.285842 3.241653 -0.58702165 -4.3742805 2.3107972 -5.086693 -2.8967133 4.7887096 -2.08648 1.1998326 1.3648261 -5.3497562 2.7030337 0.11854389 0.23111114 -2.80694 -1.0673845 1.3656609 -7.5049605 3.6400683 -5.7582407 -4.2627335 -2.8974578 -6.4857044 -1.8119009 3.6802974 1.3682244 2.6443765 -4.2512045 -5.1754465 -0.75482476 -2.0841 2.3804262 3.9153645 1.6352018 3.3409562 0.6325859 4.843767 0.94006103 4.901685 -2.8021498 -1.881345 -0.7654772 -0.93228424 -6.4321637 0.34610936 1.0116295 0.83661366 -2.3241816 2.9403965 3.071131 1.3667266 2.2238355 2.6283238 2.0321698 -1.6071993 1.3045739 -1.1861197 -1.455631 -2.5608633 -1.8362621 -3.242489 4.3579054 4.1731334 -2.3385193 1.8186957 0.87617224 1.0607297 0.40391162 0.74899966 0.43423903 3.9497948 -4.1625776 -0.5877241 -2.7307794 0.18565461 -3.5435743 0.16623561 1.5981747 5.135753 -2.5780094 -2.0298274 0.38329607 3.4041462 1.3633053 -1.1648039 2.276806 2.267906 4.009376 -0.655058 -2.432848 1.1395973 -0.11208389 2.2701886 -0.47116092 0.6685574 0.17956904 -0.1426852 -3.2887998 0.14667721 0.6597874 2.1359713 -2.8447747 -2.8262272 -0.19630839 -1.5768479 0.7353413 -1.4355259 -0.6237708 3.5504262 -2.1677506 -3.3181243 -4.0731564 -0.32881084 2.2930117 -2.2191067 3.618945 2.8400543 2.644691 5.245972 2.7177784 -0.34874856 -5.8420444 -0.722207 2.8300028 -4.515531 6.1428084 5.095523 1.4301205 2.1742642 6.9766364 0.23423113 -3.9968846 2.7288604 6.54881 0.54743934 -1.142456 -2.0433478 9.958763 2.982613 -0.5853385 -0.0066435933 2.2675624 5.4466577 6.6654596 -8.728988 -1.3435442 3.6328287 -6.4877157 2.2648327 3.534141 0.13859636 -6.544549 0.46620706 -1.3115388 0.26326072 6.7274137 2.9868283 5.022273 -3.8136463 -4.268092 1.8469747 -3.2357821 -4.405665 2.9488006 -6.685349 6.0647173 2.7482057 -2.657422 0.22636709 -2.2730682 1.1085522 3.0276017 -0.66376776 0.78462666 -2.6420279 6.8507843 3.4742384 -4.9820685 -6.4460726 5.2458286 -2.4571376 -3.9587588 0.031398825 7.498182 1.2954482 -3.2603624 1.0547758 1.2068274 2.4045177 9.149361 5.4600058 0.06707606 -3.0112174 -3.3544633 0.40794006 0.862197 1.1393569 0.8896657 -3.356179 -2.0840745 -4.533296 2.9926362 2.3160133 -2.2642646 0.23726305 2.4788558 1.668847 4.7077003 4.463937 1.4172288 3.2981417 2.1029143 0.25565836 3.7972417 1.5339458 -4.5313635 1.1792101 2.3865361 -0.43388975 0.25101948 -0.15934603 -5.076422 1.5160933 -7.9549127 0.17403945 -1.371531 0.20424905 -2.1918325 -0.012935296 -2.3778713 3.5148604 -3.5997407 -4.1419115 1.9867656 2.0981927 3.4173317 0.49749964 1.2851061 0.7193463 2.1760857 -1.2108977 -1.9385734 -0.64571774 2.3127413 -3.04477 1.6667885 -0.84238136 -2.5271552 1.8316404 5.8812604 2.2857049 -0.12872794 1.5535876 -4.0319877 0.86590934 5.7883544 -6.255183 0.14312087 -1.9737284 -0.37146866 -4.3257318 -1.9268438 0.5524096 0.120956026 0.0031665154 2.6684089 1.3227062 4.487447 -1.5849588 -2.309229 1.2136 3.3160841 4.746482 6.0606003 -2.3703187 0.15591337 -0.40268588 -1.8329332 -2.3143377 -2.9253075 -2.0506282 -1.3171184 1.4432322 5.911018 -2.9547832 1.2143561 0.056773964 3.1880212 -2.3962708 7.8378553 -0.5368626 2.834975 -1.5207808 -0.7695979 -4.143143 1.6520277 0.60373455 3.8363569 2.5418248	N(alpha)-gamma-L-glutamylhistamine is histamine having a gamma-L-glutamyl group attached to the side-chain nitrogen. It derives from a histamine. It is a tautomer of a N(alpha)-gamma-L-glutamylhistamine zwitterion.
5281297	-2.4256432 1.4232624 -2.0170126 -6.2865024 -1.3753676 -8.3011265 -6.116015 4.6919227 -3.2080498 4.3700085 9.496416 -9.839152 4.2253857 11.409442 9.391492 -3.5817993 6.021765 0.15423217 -14.405407 0.21429732 -3.0649226 -7.6201725 -0.2993609 -9.981668 1.3531451 -1.2929884 -0.085229635 12.725921 -5.1598887 -4.20976 -1.8413079 -1.2926992 4.6811533 2.987121 2.4868069 5.4837065 0.8988763 3.2571409 1.9550163 -2.54146 1.3615348 -1.013088 -0.46906132 -10.290123 -0.32338557 -0.28846878 8.2981415 -3.1411662 2.0936694 9.806903 7.555965 -1.8852247 5.8217325 7.658277 0.583307 1.4627998 -8.716606 -5.3108125 -3.2829232 -2.8614798 -1.5967093 -5.121689 -1.0129877 4.9280486 -2.5638025 0.13098463 2.3037603 -0.35888314 0.98263156 4.4675107 6.5923347 0.7334346 -5.1099873 1.58541 -4.018712 -3.6190748 -9.256093 10.66166 9.345588 3.8051484 -0.5767069 -3.227869 -1.3410927 1.445316 2.0847213 -0.6010128 0.7541524 -3.7487519 10.729847 -3.5271766 -1.5379547 -5.5407705 2.528561 -0.56134623 2.0077834 0.37469715 2.814279 0.93771744 -4.112318 -0.33540738 0.4372955 -7.7408166 -9.51482 -3.6160955 2.9084542 3.7452307 -0.7580304 -3.9231076 4.776777 -0.785022 -5.1728034 -0.73177207 -6.3250823 -1.2086749 5.2065086 -6.642708 -0.45075613 -0.6136844 4.519314 12.411341 7.1480827 1.1417454 0.62599576 -1.4224432 8.361989 -11.607678 6.392411 9.241749 -4.2773724 4.4617963 4.4989033 0.35032693 -11.309916 1.2218847 13.133103 4.7945123 -3.4519067 -2.3026285 10.955104 10.592557 -7.30675 -2.461621 -2.4351172 8.003619 11.414765 -15.674122 -1.9277666 0.09530102 -12.156254 1.6982867 5.8148484 -3.7214065 -18.803162 5.766376 -1.5695388 0.9051238 7.0686975 5.520152 5.2618318 -10.408449 -6.92068 1.32145 -1.6319634 -7.3289056 9.555689 -2.5550601 9.144385 7.893622 -4.0739765 -3.537117 1.3382314 6.0849857 5.163571 0.22239205 -0.44810122 -2.9033434 8.956023 4.3257074 -6.4713297 1.0864961 5.2696204 -2.01519 -11.908674 -3.7025368 7.224342 -0.10124051 -8.501179 3.2529652 -0.89126766 2.814986 6.034688 3.648081 1.7628493 -0.46047938 -6.0658054 -1.1426044 6.9233947 -1.9325225 -1.1593351 -0.24704951 2.4359777 -8.196918 4.150386 4.407831 -3.1129313 -2.0063286 0.3916353 -4.7043276 5.342188 1.6675329 -4.609755 7.9933248 0.9680933 -4.237392 6.030659 0.81611663 1.545126 3.6361823 1.4484241 -3.883429 1.7137727 -3.8196642 -8.792778 -1.4397156 -10.62417 2.5078595 5.2805657 -2.1785645 1.778129 -4.0877795 4.2969804 9.859842 1.8091748 -5.535461 -2.2417262 0.17225352 -1.2836102 -0.22185521 -1.0522497 -6.1322794 0.86205024 -3.2542255 -5.014045 -1.7729651 -0.008530967 -0.16985676 3.528484 -0.26563138 -4.997801 5.0279546 2.2596645 6.3622103 3.5790403 1.195277 -3.1087525 -2.7493522 4.6049733 -6.344946 -0.6707287 -8.387869 -0.44294566 -9.139554 -7.098677 5.135334 -8.467456 3.4270635 0.7405473 3.0745282 2.9206307 4.766906 0.78199655 -4.1041374 1.611624 13.01836 8.782906 -0.44002533 3.3407636 7.171696 3.7255344 -0.6719718 -12.518212 -1.6616104 -6.969663 5.6576004 7.7093782 -4.7534895 2.9076915 -0.7590102 11.649061 4.666352 4.5603724 2.6651554 7.4868608 -0.46078765 1.5771544 -6.395645 3.224717 -1.1305939 2.9986994 3.2609599	Albafuran A is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 6 and a 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxyphenyl group at position 2. It has a role as a plant metabolite. It is a member of 1-benzofurans and a polyphenol.
3325	-0.46878535 4.8755646 -5.6109095 -1.0450466 1.5410194 -4.8535285 -4.865331 2.3256197 -4.639844 6.8735476 2.9717216 -8.065297 1.8965665 -0.16713247 1.308633 -6.128693 -0.29698098 -3.115167 -10.320419 4.704017 -3.8692737 -1.724574 -3.3150456 -6.084707 -2.3095767 3.0691643 -1.4512056 4.8763185 -4.5214086 -6.741041 -3.200853 1.1784002 1.5038075 8.190887 2.9356124 0.7156711 -5.473627 2.719135 2.6802688 1.2254839 -2.9384334 0.9365674 -0.3382849 2.4784265 -7.956534 -1.6173098 3.9362595 -3.454443 -4.041112 1.5645504 2.4312449 1.0087619 4.230841 3.5618064 1.8951534 0.72065514 -1.9109197 -3.7196257 -3.3403504 -4.4165797 0.80612725 -4.6734247 2.808471 3.905555 -5.809526 3.1234643 1.6496845 3.7161038 -3.7217805 2.7542813 3.351601 3.6626146 -8.443178 -3.087356 -4.7805185 -2.3202417 -5.249488 2.4021297 4.1907287 8.159998 -1.5475684 -3.8071718 -3.5134776 6.198205 0.82584333 -0.17884526 -0.6169518 2.997119 5.4442825 -0.8365012 -5.263243 -0.41426387 -3.1092 3.2024543 -1.8933666 -1.1784375 2.468935 -5.2838798 -0.36586976 3.3066473 1.908778 -0.36101842 -4.158778 0.4484802 2.8436253 -2.3538494 3.6647143 -0.49427482 -0.9335163 4.5931115 -4.851995 1.1078486 -6.553829 -1.3848971 2.6262236 -1.6412907 5.260961 0.59213865 -0.35502303 7.850386 3.319306 -3.461877 -4.351298 -0.6483115 2.6539726 -4.2321157 9.490332 4.0481677 1.3400431 3.8191729 8.005354 -2.641828 -3.3895974 6.6217384 2.974365 -3.3864863 -0.6778338 -1.2601238 5.868741 3.0768282 -2.1052537 -0.94379985 0.7522928 3.0171041 9.272769 -3.530551 -5.2725534 8.765773 -8.7321005 0.8420888 5.657509 -1.6474801 -1.2738261 -0.68079627 -2.1620038 -0.04522814 4.4402895 3.8455248 3.218792 -5.9009266 -3.802208 -2.010382 -5.03022 -0.799863 3.6860828 -6.158526 9.339867 4.6503296 -1.5923424 -1.3746266 -2.462785 -0.7408671 5.844182 0.80802006 2.9061956 -2.4519675 6.7459736 2.7644677 -2.9808412 -4.5535192 3.3665311 -0.2938241 -1.6484003 -4.39154 4.5949645 3.5800602 -3.8595436 0.092164725 3.237968 1.2760195 11.444419 3.830493 0.846776 -0.680093 -5.709265 -0.20834 1.9891124 0.87394786 2.4220457 -2.3218043 -2.5440586 -10.157134 3.2532272 4.815637 0.5397465 0.07467955 0.83171195 -0.33306086 4.8018694 2.564549 -2.1597617 6.013039 3.7007902 1.2565973 5.7607646 4.4959407 -2.274027 3.2888422 0.4503563 0.5716394 1.6665982 -6.7467346 -3.6035323 0.4780089 -10.147217 0.9546722 0.9759397 -6.0049667 -2.4162083 0.6352893 -0.0005239397 5.500327 -2.7535973 -1.7012522 -0.6568728 4.7345376 3.835452 -0.14119008 2.1603076 -0.3647554 4.237826 -3.8161795 -2.0401683 0.70828265 -2.8165152 -2.4903975 6.8292933 -1.8211097 -1.0954684 1.7819251 4.118866 1.0102471 1.9080833 3.401762 -1.734297 5.3220243 3.8806036 -6.1956606 0.42052612 -5.9147043 1.4468488 -4.763773 -4.2676854 0.30970752 1.84923 -1.5820599 1.6483977 5.9596186 4.105818 3.2225657 -5.9466343 1.1975739 5.4534597 6.1623564 5.4996824 -3.8691897 2.6865275 0.95363533 0.4721588 -2.4696655 -1.9562532 -5.7107415 -1.2072271 0.84937394 5.903036 -3.607036 3.777543 0.82221776 1.2798682 -2.098734 6.088502 -2.9398444 1.9091206 -1.37737 3.0352468 -5.080743 2.406006 5.4224157 2.2569954 2.2441688	Famotidine is a member of 1,3-thiazoles, a sulfonamide and a member of guanidines. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a P450 inhibitor.
69501207	-1.6147726 5.6707783 -0.15632516 -4.500675 -2.8654926 -11.038433 -4.5407333 1.2388426 -3.0441551 1.7829064 10.202435 -8.802474 3.4343596 5.2775364 3.5149374 -0.57532 2.1563878 0.50899243 -12.385018 6.983905 -3.9401183 -5.73966 1.3467883 -8.227233 -3.1485565 -0.57845825 2.502286 8.89599 -3.4624648 -4.910348 0.052752376 -3.1976662 1.8964057 5.237797 3.7098272 5.8122454 0.979973 4.1413984 1.3862301 3.790357 -3.196274 2.8329 -1.506185 -5.1275744 -1.683278 -1.5401216 3.7304342 -1.9972621 -1.3578713 4.858854 7.6089425 1.5206124 -0.24932717 3.168254 2.1755629 0.9222618 -2.8795002 0.7163832 -0.42708504 -1.8841664 -2.9762814 -2.9374046 -0.294343 5.627186 -2.9787898 1.6412486 3.5319843 0.8916123 1.8881338 0.6979466 4.3510094 3.2935264 -4.1761966 1.3603187 -4.1188865 -3.5399246 -8.62621 6.544585 4.7022867 8.218344 -2.8605976 -4.8981915 -1.116091 2.2007923 2.146441 -4.66254 -4.8343215 0.19699034 8.385313 -1.6585262 -1.1497526 -4.7896833 1.5766191 3.7450619 0.8971179 1.6628428 2.6798227 -2.0251632 -6.073767 -0.2140864 3.3314066 -3.6432643 -6.014275 -4.2777123 0.26240617 0.5763722 -3.1040373 -3.4562597 0.8191807 1.1763042 -1.9901817 -4.3941326 -5.625474 -1.7158123 4.6779485 -1.5684397 0.17228013 4.4272695 1.886294 4.84743 3.3303335 -0.5192037 -2.9977188 -2.930989 4.9323964 -7.0471063 7.5432196 8.315231 -4.62205 1.1478323 3.2125998 1.00095 -8.842696 2.0230706 7.9779134 2.9503813 -1.8463347 -3.004404 8.6374855 4.0994773 -2.2317643 0.42244574 -1.47992 3.2829745 10.640418 -11.551221 -3.2137914 2.8256876 -2.0006387 1.3840429 3.760644 -2.3944452 -10.09853 2.8885186 1.0143031 3.5625947 5.746288 2.1016982 4.580583 -5.201414 -6.539509 1.4238235 0.4950859 -3.7025006 5.226207 -3.6964304 11.105938 6.2698092 -4.0148954 -1.6142498 0.083617106 5.398545 4.307032 0.845164 0.09254049 -0.5441648 8.978207 4.3973784 -6.1355047 -3.328621 4.4518905 -3.831509 -10.113148 -0.5447554 3.6285532 0.10822755 -6.5377398 0.8265945 0.9976612 1.8872256 5.61975 3.4362965 4.6785393 -2.2997203 -1.7140633 1.6654601 7.069486 -0.82165694 0.81433564 -1.3268299 -1.6263766 -1.7163891 2.760091 3.6402464 0.29023656 -1.8431159 1.5625074 -1.4858785 6.3358436 2.3628812 0.22219732 2.4032996 1.6965294 -1.128063 4.9088492 1.003322 -3.9553459 0.0036938488 4.17873 -1.7901306 1.089916 0.05819995 -7.0656757 2.7496586 -8.007698 0.76407933 0.2605906 3.063023 -2.1368902 0.74994004 4.4322057 9.166079 -2.1130095 -2.6751454 -0.9361856 -1.2899313 -0.37121376 -0.8644109 -4.5788627 -2.8961675 -0.63079286 -1.2141509 -1.0108256 -0.5214392 2.286574 -2.206063 -1.4704986 -1.0256691 -4.1530457 1.7467477 3.827578 5.0420184 0.06335026 2.2376487 -3.0408225 -1.0361278 3.5128577 -4.0752788 0.7858705 -1.6989601 0.22399478 -6.6232114 -3.5511208 -0.3324576 -4.0503316 1.6069809 3.4105744 0.68951356 2.404607 -1.4232864 1.1495 -2.9139946 0.73907584 7.386323 6.5271764 1.2130694 0.8329064 1.4849918 0.8258958 -1.0615857 -7.9392977 -1.3648528 -2.4494493 4.7018213 5.546172 -1.7342156 3.6240435 -0.8157341 4.1985974 1.6621003 4.2602973 -1.2608974 5.7372384 -4.4857807 0.12105432 -5.7719755 -0.27018303 -1.736757 5.185695 4.698283	Fertaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of ferulic acid with one of the hydroxy groups of tartaric acid. It is an aromatic ether, a cinnamate ester, a dicarboxylic acid, a member of phenols and a tetraric acid derivative. It derives from a 2,3-dihydroxybutanedioic acid.
86289246	4.7347603 4.864533 2.4552302 -5.8325624 2.575601 -4.980857 -1.6982834 6.5732813 -3.8051 4.434415 7.50816 -7.7966576 -0.023477472 -2.4022665 -1.8899908 -4.614792 -1.2257814 4.34157 -8.954851 0.74981403 -7.1547456 -5.782743 -2.4846199 -11.083537 -4.486553 6.7646213 0.15294111 8.885885 -7.00946 -5.165943 -1.439278 -3.7155375 -0.32502687 5.198974 6.210565 6.252206 -3.1637554 13.84713 -3.8127465 6.275023 -4.8414555 -6.1037006 -0.5661247 -3.169847 -8.697525 1.3191948 0.66095364 -0.028998673 -1.6705157 3.7378168 8.325719 1.5616496 5.74561 4.867298 5.601591 -6.5521264 0.97420126 -2.795604 -2.1910498 -3.3865366 -0.8774693 -9.132788 1.4749153 10.571874 5.899486 1.1482185 -0.2672105 -1.920726 4.258019 -1.247912 0.1726133 -0.050909698 -4.932487 5.2981873 -1.517245 1.0268369 -3.5607429 5.415509 1.2748243 1.3521383 -5.3647633 -4.0974994 -0.5292117 3.0098708 0.33881074 -0.90837777 4.9642634 4.688255 12.548549 -4.1158137 0.39326504 5.4697614 5.139354 -1.0610086 -1.5983719 0.9164139 4.8939 -1.7779917 6.2096233 6.4253297 6.142088 4.573203 -5.1561475 -2.5182538 -9.525184 2.5431492 1.6365671 -1.8152547 4.4043946 10.506333 -6.392529 3.080478 -7.5292425 -0.12658316 4.2008576 0.32004213 -1.1939405 0.80432326 4.7587123 7.9252224 11.831246 1.9974697 -10.826211 -0.6060195 3.4985387 -14.211024 9.083444 9.839138 2.2556524 7.1824126 10.984705 -5.773328 -5.0838876 6.650733 7.619182 -0.3730693 6.776928 2.6420188 12.8679495 1.0596892 -4.958603 1.5111787 -1.5339793 4.3743587 10.590266 -14.434986 -3.7046652 12.419852 -6.830885 2.4174142 4.341901 1.9625292 -5.7197595 -0.6806375 -4.0547333 4.82207 6.6242766 10.882921 12.821878 -0.4384268 -9.107654 2.7514284 -7.61851 -6.6503305 6.58899 -1.3217784 6.3546453 7.170758 -7.3020096 6.5094333 5.8142996 8.970989 0.8579125 -0.78942543 -2.611742 -2.35576 13.607801 5.1136413 -6.566692 -10.944334 0.7056051 2.5866578 -5.0046616 -0.6948782 5.617548 3.648745 -0.6241317 0.8869538 3.7790556 6.7750545 2.5750122 12.048931 -1.5024406 -0.5125182 -2.7212026 0.35094115 1.4228132 5.0489473 0.74108243 0.46909982 -10.17336 -2.4275222 4.2218843 5.0685115 3.3549986 -4.07404 -0.053598933 2.263642 1.2404603 4.1472673 -4.558628 -2.4793618 3.6902392 -7.8599963 -0.6164554 -1.3079752 -5.844373 -0.29563755 9.107732 -1.4581851 -3.7305968 4.8094993 -5.375974 4.0964994 -14.883441 0.122752756 -2.9283583 -0.6076055 -5.731362 4.118307 -0.06161511 3.2875905 -4.8990893 -4.008212 0.34136683 0.3258031 10.778083 -1.4640799 -3.5287132 0.7190541 1.3692912 -1.4135375 2.6107879 -2.704423 5.050331 1.8782222 2.647688 -0.5056644 -1.3215178 5.3255363 4.809214 -1.1487983 0.02378229 -0.52286977 -0.028686434 -1.8900356 3.2399583 -7.57551 -4.685965 -3.8548732 2.1890974 -4.621711 0.66179556 -4.4359074 7.3001213 -1.172983 -0.5121901 -6.051335 4.9104056 -4.1162353 -3.6790388 -1.3108414 4.4993896 -0.41740927 4.542403 10.084654 -3.4407907 -8.0732 5.3181987 -1.1409876 -2.071082 -3.793673 -5.604468 -3.0996711 7.4390364 1.1752012 3.275382 -2.0186028 4.9275556 3.6981785 7.8900113 2.7401717 5.4528685 -1.0510796 4.7837753 -6.048624 2.19111 2.304047 4.2987757 6.7841187	1-tetradecylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-tetradecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-tetradecylglycerone 3-phosphate.
6288	-0.83039457 1.980311 -1.0709283 -1.6869744 -2.184423 -3.8983247 -0.29681242 0.38477176 -1.0675873 -0.23617178 1.3452518 -3.766831 0.05786361 -0.22065936 -0.97977465 -0.5925708 -1.0725092 -1.096656 -4.689698 2.1726973 -2.6989932 -3.0420086 -0.957158 -2.1453297 -1.7777629 0.603168 0.26081234 1.1698989 -0.7823563 -2.003853 0.78174245 -1.2114552 0.3619758 2.7062066 2.1478946 2.067293 -1.3111844 1.1817479 -0.08666377 2.7825272 -1.284787 0.5347703 -1.3902137 -1.1070455 -2.4844337 0.4134934 0.06352878 0.93793803 -1.2312353 2.0999298 2.3612735 0.95496184 -0.5858523 1.3920679 1.1712074 0.80048543 1.3665617 1.0691159 -0.039412025 -2.1179013 -0.7024665 -2.9354153 2.5540257 3.4110954 -2.3459735 1.4045585 2.7355099 1.733321 -1.0915277 0.8084817 0.76499534 2.7647324 -2.5387993 -1.2440729 -1.1381848 -0.58274746 -1.7946357 0.88945717 0.30526638 2.8904357 -2.2868464 -0.8619015 -0.50938565 2.3521004 1.4433019 -2.5885508 -0.1326907 1.0281447 2.8076644 -0.06607123 -1.0742823 -1.6275212 -0.814479 1.5181913 -0.5277527 2.2862155 0.20372187 0.36293584 -2.0387673 0.21714485 1.8550366 -0.22657683 -1.2534798 -1.3860439 0.5127559 -1.5443909 -1.9627571 1.3078612 -1.1752421 0.07387933 -0.28464997 -2.671955 -2.021931 0.056349315 0.93085444 -0.64275706 0.50576586 2.1132915 1.3063588 1.9808745 -0.23005086 0.4881521 -2.490524 0.17139398 0.17961895 -1.273685 3.1052332 3.2202363 -1.4915742 -0.8214336 2.6725862 0.9456426 -2.3352845 0.9065273 3.034718 -0.68754154 -1.038912 0.4316908 4.7616835 -0.32872766 -0.5367837 -0.40101588 -0.6162816 1.6779664 3.552233 -4.0190134 -1.2681121 1.5989816 -0.8266394 0.089490585 0.20987536 -0.7579587 -3.485071 1.6867967 0.944887 0.62880397 2.7127361 1.68183 1.3966608 -1.4691316 -1.5636247 0.13716877 -0.29456425 -1.8765562 0.18282141 -1.9431906 4.3024583 1.4014549 -0.6245512 -0.4598269 -1.2617042 2.452269 1.1919875 0.26661763 -1.1953273 -0.62634784 4.308073 2.888425 -2.5702734 -3.603168 0.7535218 -1.3971834 -3.0408006 0.6604369 2.5955722 1.4036682 -0.89844495 -0.04329908 1.9483838 1.6595033 2.2051985 2.0716786 1.2749345 -2.2777686 0.06751384 0.20381126 1.8911704 1.0194536 0.3470023 -1.0642778 -1.1676989 0.76072884 0.8764588 1.2608765 0.1896603 -0.42541617 1.6625518 0.028621264 1.886842 0.82476324 2.038982 -0.33489645 -0.6190785 1.1629806 1.0536659 1.5447001 -1.7458657 0.34728408 2.0248172 0.044372216 -0.87300575 0.037465405 -1.2311258 1.5420649 -3.734294 -0.099942595 -2.1239169 1.2885752 -2.1672697 2.119341 0.4931731 2.6347127 -1.966756 -0.67135155 1.6032817 -0.12735808 0.7552968 -0.24932218 -1.0132785 -1.1525161 -0.89176726 0.68361735 0.39378476 0.31338584 1.1746012 -1.4282258 -1.3980526 -1.0618653 -1.8804258 -0.30650163 2.4339755 0.6982217 -0.8836417 1.8885839 -0.6008326 0.3841045 1.2979095 -1.2162172 0.6758609 1.1807165 -0.15079224 -1.6663402 -0.43974626 0.5113374 0.6757975 0.7495998 2.480689 0.5265793 1.9455268 -1.6848372 0.040915966 -0.46415344 -0.2597395 0.51890236 2.8044333 0.5099635 0.07211678 -0.5371747 -0.7735863 -0.86991066 -1.334417 -0.24418357 0.6085949 1.3915474 2.5422404 -1.0612416 -0.48974472 1.0676044 1.2791685 -0.30479372 3.594352 -1.6487828 2.1682382 -3.033121 -1.7345936 -3.4755802 -1.1711832 -0.19102637 1.4742403 0.9282702	L-threonine is an optically active form of threonine having L-configuration. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a threonine and a L-alpha-amino acid. It is a conjugate base of a L-threoninium. It is a conjugate acid of a L-threoninate. It is an enantiomer of a D-threonine. It is a tautomer of a L-threonine zwitterion.
126456492	3.1412306 8.476417 -0.11148532 -2.4309392 -3.3087728 -14.650153 -4.7594433 0.43762308 6.132087 5.7446914 4.8402686 -6.9025817 -4.5375876 12.705831 3.845684 -0.11484983 8.449565 -3.5857646 -16.468534 9.774973 -8.069465 -11.463167 -8.90445 -6.365403 -7.7655344 3.2348206 1.0820426 12.544273 0.3652625 -5.311441 0.9438153 0.7595062 3.2570527 8.278973 13.056259 0.46177828 -1.6562103 6.7500453 -1.1688452 0.31593084 -9.722912 3.5945482 5.8350496 -2.2349527 0.55357814 -3.3456423 3.6954026 -1.097935 -2.5290492 11.399832 8.40206 -4.3213596 7.35698 0.44674873 7.6718097 4.849661 -3.698735 4.659883 -3.731188 1.0815815 3.189498 -4.316402 -4.931648 6.7430005 -4.5300684 -0.7556466 2.7743669 5.540212 0.33720517 -4.716454 -1.1131073 5.2093997 -5.976959 0.59674543 1.7481959 -8.508997 -11.80164 11.909273 5.2517486 6.2103543 -4.1558485 -7.9042454 -1.8969787 4.9219427 3.2340302 -6.136766 4.9266677 -1.6709567 11.580744 -6.099972 1.8453566 -4.0495133 -4.486258 3.1834733 -2.5291789 0.56299615 3.384666 1.6967006 -4.227079 -3.60948 3.737338 -9.661026 -12.698517 -0.20861587 10.442906 4.1863027 -5.453482 -7.3106194 -2.9100516 6.3412113 -8.517309 2.0043426 5.2445197 -2.1700099 13.114193 -9.4710865 0.02748553 1.788144 8.851245 8.26069 6.765919 1.3584622 -8.733467 -5.6776156 10.059683 -15.961023 14.044592 7.3043513 -8.5456505 7.633546 2.6987648 2.962876 -12.613328 6.8008194 17.16156 7.1004214 6.619083 -0.73844373 10.229521 11.970875 -6.8992157 -0.49845126 2.0071561 5.857113 12.12256 -6.218113 -6.886443 8.424131 -8.037117 2.1026092 5.2875633 -1.2036579 -11.100213 0.7237339 1.3988404 1.0443168 13.096143 3.6099105 9.25868 -7.3542595 -12.268983 2.4788876 -8.029635 -3.0598545 -2.1384637 -4.789191 19.051767 5.571318 -8.437911 -3.3789136 1.5517595 5.090621 6.1337323 -0.89098126 -1.5648626 -2.2127604 4.2453494 9.220526 -2.4190106 4.2942133 -2.854324 4.232277 -12.109041 -1.528112 3.6358643 -4.163001 -2.0460682 -3.029338 0.86257374 0.87359655 9.32294 4.6110644 4.795495 0.3712449 -2.046132 3.2683084 6.240049 -0.11035656 0.77176607 2.1594582 3.4921935 -3.921682 6.161987 10.189835 4.837305 3.9706614 0.3219207 0.040179998 2.5612636 7.7873254 0.16883029 1.0180614 -5.02293 -3.2055075 2.6538632 5.739222 -1.093954 -2.218924 0.11773328 -2.7116802 3.5560586 -9.621499 -5.524061 3.0553777 -2.826681 -9.645938 -1.7430267 -0.6613183 2.2734067 0.8026899 1.3491229 4.500795 5.6560802 -0.4430614 -1.7101253 2.4086254 5.7908106 0.56472427 -4.139136 -6.228385 -4.871762 -6.4846344 -6.325745 1.626709 -0.16481923 -1.8275895 3.1325133 1.5513384 -2.878735 -4.906272 3.9707656 5.025002 -3.1674519 4.397529 1.2349421 8.540436 5.6272697 -11.238149 -0.8295111 0.81087166 -7.505964 -1.9234934 -2.9995632 1.5275327 -8.40989 -4.748096 1.8422633 -0.16160733 6.5627847 1.2467098 0.2952375 -1.193053 -0.48211715 9.623865 13.956443 2.4894025 1.2501664 -2.3288598 -0.030192286 -2.4923792 -8.215328 -8.709195 -1.1027306 2.511831 5.3039527 -10.268255 -7.456623 -3.9087856 12.485992 4.3142033 2.0934172 -3.419521 16.81813 -0.651539 0.08931537 -13.253331 1.554381 -5.1202564 5.0221963 6.5125394	16alpha-hydroxyestrone 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It derives from a 16alpha-hydroxyestrone. It is a conjugate base of a 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide).
6183479	1.3853146 1.445134 0.809828 -2.3385098 -2.1310854 -4.105363 -1.1722093 1.1258881 -1.4189516 1.5064942 3.979047 -1.7046969 1.6052482 -0.90783143 0.1847553 -1.4492085 1.441532 -0.100338355 -2.973128 2.0456355 -1.5611634 -2.9113066 -0.64125675 -4.019284 -2.0534878 0.7694973 2.5371919 4.3137875 -1.7078888 -2.841687 -1.7715945 -1.6391373 0.28598553 2.3780954 3.098894 1.9665344 0.93216646 1.842088 0.9548338 2.9004135 -0.8758664 0.333211 0.10924572 -0.7271221 -1.195528 1.3929356 -0.15906551 -0.73278487 -1.4150361 0.05521971 2.7866476 0.49347988 -0.05279494 1.8292496 0.88948846 0.44936413 -0.55140334 1.1257682 -0.087557465 -0.6293225 0.8480046 -0.1468553 0.027124643 1.4224492 -1.5282713 0.9291211 1.455136 1.1449895 2.330552 -1.8702396 2.592638 1.5903059 -2.9037776 -1.032153 -2.1717772 -1.4980586 -3.8498466 1.1336399 1.3240318 2.1882083 -1.8181019 -2.569757 -1.114908 1.5906956 0.9506392 -1.2544866 -3.840084 0.7714795 0.56357837 0.18511775 -0.2574777 0.30454648 0.5921603 1.9416509 -1.1466451 -0.048774388 0.46928895 -1.7728376 -2.0587914 -0.050554413 1.6596339 -1.3583996 -1.7082299 -1.4215196 -1.0181197 0.54307705 -0.90361005 -1.3713181 0.57304883 0.95743215 -0.16939524 -0.6144119 -2.8738894 -1.8193551 2.0548494 -0.7794594 -0.80576694 2.3474567 1.2814057 2.2346117 2.457483 -1.4853756 1.000123 -1.6653634 0.99670756 -2.287077 2.6737728 2.621085 -1.5573432 0.59974706 0.22486857 -1.3733552 -3.489135 1.6178384 1.8034184 0.79992235 0.81760174 -1.2606124 4.4578705 1.6895899 0.97343725 0.2600568 -0.1896741 1.7539337 2.4123697 -4.7126074 -1.6954732 2.19172 0.41891325 -0.2623514 -0.9137906 -0.022495508 -1.4404454 -0.3804961 1.3908775 -0.023861013 0.979877 1.0546001 2.6557853 -1.319574 -3.468031 1.4864571 1.0406958 -1.447838 0.94366825 -2.159416 2.565183 2.999551 -2.118779 0.13741237 -0.1442714 3.024301 0.4611318 1.2190579 -0.53949285 -0.045442164 2.5061874 1.6935501 -0.167735 -1.3659976 2.0625367 -1.8815953 -3.4689481 0.27033198 0.6094767 -0.3221263 -2.7825885 0.57528937 -0.5789846 0.8888378 2.9156706 2.4354835 1.5683717 0.14104268 -0.5869273 1.6522396 3.8311472 -0.43867317 0.8269792 -0.25099966 -1.8810925 0.42395923 0.82956266 2.135629 -1.1033747 -1.3199269 1.9831315 -0.7158018 1.726172 -0.06730753 -0.85968107 0.64376634 1.2156833 -1.1204618 2.921111 -0.951211 -1.4521717 -2.639427 1.1430515 0.5061609 0.5774574 2.6249864 -3.2516103 1.9542751 -2.0420935 1.4222 -0.6668583 1.6340826 -0.5939015 0.92418724 0.3160572 1.8117819 -1.2773552 -0.7327151 -0.24696201 -1.4190807 0.9793607 -1.8990512 -2.4929242 -0.92473125 0.20888075 -0.21572621 -1.2537861 -0.5144418 0.8961644 -0.41781044 -0.5383914 1.0573121 -1.4159421 0.29856437 2.3195083 1.1763924 -1.132038 0.7381109 -0.60025096 -0.7794757 2.6695168 -1.3520179 0.29951987 -1.9985948 0.6335733 -2.0120866 -0.59842443 -1.0988104 -1.3622333 1.4943745 2.6038043 0.10187887 1.0242546 -1.7071321 -0.6306102 -0.04547428 2.3865447 3.0278015 -0.35679683 1.4767119 0.1881397 -0.08314538 -1.3403764 -0.33692586 -2.9111893 2.2648282 -0.21260291 -0.5455812 -0.3156432 0.39145148 0.85018814 -0.69875497 0.55295384 0.99938136 2.7581239 -0.28551266 0.22168177 -0.9702575 -0.7971241 -1.452809 -0.32969508 -0.14746161 2.655622 1.7946159	Fumarate(1-) is a hydrogen butenedioate obtained by deprotonation of one of the carboxy groups of fumaric acid. It has a role as a fundamental metabolite. It is a conjugate base of a fumaric acid. It is a conjugate acid of a fumarate(2-).
71306319	6.7758527 22.619127 -12.087666 -18.531933 -1.654093 -20.461458 -18.563025 17.933512 1.4701023 19.776737 19.508432 -41.01427 -3.1057582 18.635363 3.933263 -23.97959 20.341991 -7.6720185 -46.70239 6.7632356 -8.948127 -28.421896 -19.541084 -11.985627 -15.279013 19.717117 2.3961387 30.75325 -10.317797 -33.56907 -0.6084368 -3.902938 1.0845926 27.09232 22.181664 4.9006076 -14.205649 23.234787 2.2744946 8.998172 -16.474413 2.4490364 5.051901 -26.08037 -28.094454 -2.8107052 -0.64626396 2.7489474 -4.9804287 18.727686 15.262919 -12.610798 15.257217 16.837122 15.50017 9.962879 5.9559493 -5.0140963 -13.345621 -10.532073 19.168798 -14.797421 -0.89810437 16.478249 -16.823551 -6.4261985 14.830048 25.154171 -0.3627475 -2.5537145 2.793009 10.204791 -38.78291 -5.5336027 -0.7985132 -6.616818 -11.258286 13.219521 16.739918 30.108381 -4.301183 -17.098095 -10.947474 23.551756 9.750995 1.6112931 12.101559 8.063137 17.016445 -16.318756 -14.05811 6.3065042 4.1987963 -1.2720965 -6.785163 10.814044 10.7903385 2.625283 -10.152891 -0.45200634 9.417816 -24.926973 -25.66154 -2.9505358 8.929783 0.4022097 8.815494 -19.121151 -1.2240238 27.713697 -13.709931 8.525885 -19.697662 -9.108476 24.567827 -6.577235 13.617246 -6.539781 10.078783 27.906704 19.848969 -5.3796043 -20.98355 -1.5313677 11.790246 -36.844944 37.73331 13.271297 -1.1746264 24.859339 22.339558 -9.211234 -22.640995 15.503832 36.50692 7.5259743 7.8593254 13.615463 47.647964 29.546284 -13.833642 -13.8214855 -4.649128 15.225265 25.851915 -31.72036 -16.95139 28.159065 -31.090275 3.5246983 8.822708 2.58501 -44.967407 -1.9979028 -5.2892184 -0.9117465 32.46017 30.495262 31.665716 -26.36927 -22.888514 3.7796884 -18.818275 -20.110498 6.6799793 -14.145442 36.38962 20.666746 -19.100933 -1.0257672 -3.1251256 10.3889885 14.177408 -0.77555436 2.1213272 -17.395737 18.298922 24.537165 -5.8103933 -6.7228923 5.3984723 -0.7135864 -18.838186 -12.177112 20.194103 -4.914538 -25.763077 16.054602 11.24622 10.5080385 38.929096 22.762114 -0.7239968 -9.699595 -8.860196 4.814214 12.909366 0.026853293 9.728869 -0.7691386 -12.375073 -12.526301 7.620639 26.861298 -9.882082 -3.6378198 11.504136 -2.8699572 14.592958 19.237898 1.9212207 21.404678 3.9533014 -9.682613 16.567183 6.2338877 -7.4257975 4.8605895 12.158842 4.634159 12.603207 -20.259983 -22.758532 10.048871 -34.012062 -8.867209 3.9892628 -12.6377945 -4.250292 -1.7478495 2.477139 16.7448 -13.43872 -28.612415 6.8097587 15.163913 34.673172 -7.690543 3.2797785 -16.08771 9.065956 7.5891385 -18.370476 3.130756 -6.767558 -18.282606 7.9620433 9.905944 -2.4025955 -1.661593 24.3257 8.854924 -13.638927 8.179481 2.6052473 25.20437 20.175417 -17.594704 -1.345426 -24.459686 -3.5334105 -24.291058 -10.255941 11.882429 1.192905 6.4343476 6.6194563 5.9401965 9.648697 -10.092589 -13.164749 12.414477 16.82761 15.795761 20.732096 0.46607414 3.019832 4.298489 -4.213331 -10.736243 -11.162239 -11.433807 -3.220447 -5.4252143 14.880367 -13.529797 -10.32507 0.6880888 22.567326 -14.633511 21.97445 -5.543518 30.759314 -1.2294003 -2.7369468 -35.323013 12.320721 10.834979 9.806016 24.941301	Methylcobalamin is an alkylcob(III)alamin and a member of cobalamins. It has a role as a mouse metabolite, a cofactor and a human metabolite.
54691412	0.12585506 2.8943973 -0.7356662 -2.8064966 -0.49692237 -5.952807 -3.745884 1.7879403 -2.2286184 2.2067542 6.6968613 -5.179624 2.2957249 3.5134797 3.1236143 -0.80326545 2.3322313 0.036767162 -6.230745 3.1095595 -2.6178346 -3.5846195 0.60330224 -5.3934474 -0.9848219 -0.1415033 1.8500762 6.082734 -2.3881702 -3.0282216 -1.2464541 -1.133204 1.9989274 2.3762643 2.216249 3.365537 1.4597404 1.8842344 1.0939108 1.3004539 -1.1862171 0.5389205 -0.321561 -3.2628264 0.565566 0.5520761 3.5151842 -1.9091928 -0.6483588 1.6155901 3.7720294 0.6196843 0.14610942 2.277324 -0.6613798 0.2012473 -3.7729235 -0.5581058 -0.20817816 -0.5296837 -0.7831985 -0.5386142 -0.9830097 0.43863517 -1.0452482 0.9888865 1.202867 1.4530019 0.27978367 -0.48437893 3.1288862 0.13111858 -2.0384452 -0.2924496 -2.456239 -2.919099 -4.929632 4.6033554 4.9685893 4.6843414 0.6837038 -3.2014704 -0.5937475 0.55052435 0.33270887 -1.6169845 -3.3015237 -0.58391756 3.9877043 -1.7922709 -0.4587493 -2.8453355 0.7792136 0.30642888 -0.018972859 -0.107701845 1.1859806 -1.4494454 -4.70341 0.8020123 1.242018 -3.4562943 -3.8123245 -1.555271 1.3475928 0.6384086 -0.513312 -1.9275523 1.7662146 -0.43319592 -1.3657974 -1.1627918 -2.77587 -2.598482 4.067783 -1.8427922 0.29549626 1.7969921 1.4758193 4.545376 3.134883 -1.2388022 -1.324027 -2.027383 4.272351 -3.880767 2.7677886 4.2530265 -2.2659388 0.555135 0.9048103 -0.43600357 -5.374307 -0.26823023 4.3520064 3.2943587 -0.60895306 -4.264238 4.171048 3.9281456 -0.45798057 0.5656996 -0.9161685 2.165322 5.2973113 -6.336345 -2.6327949 1.8332071 -2.1403222 0.12584347 3.2920353 -2.0406337 -6.6624026 1.2995603 -0.25124836 0.86342275 2.193932 0.76910776 1.4481865 -3.5399575 -2.3655407 0.677979 0.6949746 -1.597205 5.071282 -1.6979196 5.318939 3.5086951 -2.1801536 -1.8917018 -0.23459746 2.480442 3.0048912 -0.36116993 0.008399606 -0.349655 4.0414505 0.4605769 -1.9310997 0.680153 3.1281936 -2.8033447 -6.4035077 -2.0557609 1.1482983 -0.68924135 -4.5273495 0.7924858 -1.1514323 0.29030982 4.0421124 0.955288 1.5768042 0.5636214 -2.3585603 1.1784698 5.176036 -1.4912018 0.42630458 -0.52735114 0.026920408 -3.3062692 1.1106554 2.1642706 -0.7430942 -0.85422695 1.2564019 -2.4152727 4.0384717 0.42274716 -1.201786 3.8290746 1.9943537 -1.3848875 3.8555837 -0.8032541 -0.8763912 -0.20868927 0.83017695 -1.6560743 0.9824482 -1.6464196 -5.1947145 0.58799374 -3.3070042 1.2408458 2.1396914 -0.07794586 0.730361 -1.620192 1.933014 5.2623577 1.0155505 -1.1292866 -2.3517923 -1.8219867 -1.8133521 -0.6826775 -1.2885987 -1.6910312 -0.12288402 -2.5091925 -1.8851913 0.070174485 1.1158496 -0.74486244 0.10961905 0.73797077 -1.9023726 1.3770384 1.6825613 3.201702 0.546785 0.8512349 -2.1701157 -1.3743243 2.9097853 -2.40251 0.14832108 -3.6405685 0.7330443 -4.00348 -3.077261 0.5886978 -4.1695795 1.168518 2.0318916 0.20346242 0.69560236 0.7056638 0.9029778 -1.1042477 1.2854761 5.729727 2.6632504 0.18438193 2.0418239 3.1326098 0.63938236 -0.36844546 -5.283392 -1.2472806 -1.3198789 3.0091386 2.2365766 -2.2884865 2.1410632 -0.3956591 2.6442914 2.262385 1.1222337 0.40341735 1.9953475 -1.065177 1.0808021 -2.357573 1.5152632 -0.07928705 2.8038864 2.7788074	Trans-caffeate is the conjugate base of trans-caffeic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a trans-caffeic acid.
586807	-2.0618918 4.3951755 -0.54245746 -1.3574682 -0.13079323 -4.324731 -0.87021786 3.6094656 1.1063216 -0.36883545 1.0211301 -4.6296854 0.4382763 5.0736046 0.14422286 -0.5848266 0.6819176 2.3110814 -8.373211 3.1103694 -4.256016 -4.3686423 -1.3750542 -5.2461815 -1.863655 0.0890682 0.8005922 4.038659 -2.1999905 -2.7292597 -0.3686939 -2.713112 1.4137919 3.269102 4.355261 4.4963064 -0.2672525 3.776958 -2.4271264 1.2386181 0.6699406 -2.0445123 -0.65616864 -2.8781383 -3.76873 -0.25866586 0.98919433 2.6220934 0.010556936 3.5296788 3.278936 0.7619512 2.0995333 2.4659014 0.38247213 -4.003468 1.28248 -2.4341085 -2.2236128 -1.5474995 -2.7012458 -1.4434966 2.5989306 3.1115484 -0.7369051 1.347565 -0.19130005 1.946532 0.19752909 0.21225548 0.3603503 2.1917212 -1.918925 -0.22121476 -1.7941252 -0.3931499 -2.5763943 3.719176 3.2508261 4.7331204 -2.1568604 -2.2799797 2.3797119 2.6185591 -0.7788289 -0.66003674 4.3136888 1.9617383 5.093318 -2.2762566 -1.148997 1.258618 0.4481425 0.052063562 -0.57513595 1.9068155 -0.5002885 0.16928986 -2.3531828 0.51335144 -0.09330113 0.29954693 -5.584564 -2.92399 2.5563436 -0.81223035 1.4735061 0.68003273 -0.29089308 2.7928758 -1.7360547 -3.349601 -3.051755 -1.700856 3.8083525 -2.5423348 1.8360888 1.1428488 2.5016804 5.445541 3.559877 1.0001087 -6.8198943 -1.5808109 2.806628 -3.8621342 5.1698313 3.6625361 0.06722718 3.925945 6.515777 -0.8450187 -5.5301404 2.6598105 8.04352 -0.14151582 1.6729707 -0.5857602 7.161892 5.448476 -2.8229408 -1.7496369 0.6725732 5.1215186 7.3110003 -4.13888 -1.1745604 4.151577 -5.2249923 1.3120109 3.184056 1.1342685 -10.655293 0.20047104 -1.3126227 -0.7111938 6.671272 2.0121102 3.986232 -3.9189632 -2.7404172 1.9324223 -4.4555106 -4.123397 4.0359597 -3.9282193 5.8180814 2.183518 -1.9481012 0.85351187 -0.6812254 2.122991 2.829251 -3.209538 0.40043283 -1.4255171 5.148007 3.222965 -2.1265697 -2.4887497 2.4800887 -1.4671535 -2.9060705 0.022017192 4.9560304 -2.1615214 -1.7940204 2.684984 2.009219 0.21273401 5.6890736 4.951043 -1.1507009 -0.9532238 -2.6951492 2.0677197 1.7634795 0.06913606 -1.262935 -1.222074 -0.21053603 -4.986676 3.450986 2.3068247 1.1966157 0.4936238 0.50498253 -2.1470568 2.9082248 2.412795 1.5551207 3.77406 1.6642905 -0.18188328 2.2889109 0.30420834 -2.0673504 1.5159991 0.70904064 -3.2092535 -0.80544096 -2.2006028 -2.1924374 1.1982471 -7.8450103 -1.7134106 -0.26767358 -1.7700493 -0.1034295 -1.6836498 -0.91205204 2.3363297 -0.372361 -1.4408686 -0.058535416 -1.8167202 3.45216 0.53831524 0.12706226 -0.19645618 1.3481421 -4.88629 -2.109679 -2.200248 4.0712304 -0.41924936 1.2764956 -0.049542494 -0.82630277 3.028819 4.4711165 2.2793765 -0.12164162 2.2223465 -2.6505082 -1.2473208 3.707282 -6.1867313 -0.6685089 -1.1121298 -0.3235909 -4.006765 -2.3656056 1.2797004 -1.5996754 0.60282993 2.0844033 -0.7312574 2.432966 -1.4752207 1.3873403 0.2946741 -1.5168377 2.738074 5.125516 2.917496 1.4795575 -1.0092177 1.0002116 -2.5697873 -3.0299098 -2.4825346 -3.0059228 1.4553101 5.016373 -2.8536198 -0.636301 0.9451801 4.829441 -0.2838644 1.5409297 -0.08608897 6.0484157 -2.9969819 0.39489794 -3.9329038 0.22797215 -0.6019499 2.1865335 3.0558577	5-(4,5-dihydroxypentyl)uracil is a nucleobase analogue that is uracil substituted at position 5 by a 4,5-dihydroxypentyl group. It has a role as a Mycoplasma genitalium metabolite. It is a nucleobase analogue, a glycol and a pyrimidone. It derives from a uracil.
5281631	-1.6772152 2.6652374 -1.7537467 -2.0253568 0.75185156 -6.9490614 -5.207678 3.7101152 -0.9749719 1.3106663 5.750039 -6.7368484 -0.36596426 9.011656 5.527787 -1.6679902 4.6333013 0.41755533 -9.136139 3.5195148 -3.8639538 -4.280128 0.12803769 -4.897832 2.8325188 -1.2029017 -1.0822461 5.481206 -2.2967975 -2.340197 -1.3185512 -1.1008166 3.8069415 1.8645911 0.29050812 2.9593358 1.3756212 1.9003922 1.0864931 -0.9032007 -0.99197996 1.3285575 0.16383104 -5.542085 1.2105149 -1.0845687 6.8411956 -2.4132965 0.76945615 5.385728 5.0482416 0.40011173 1.9458604 3.4866052 -2.6171699 0.6966399 -4.8891125 -5.1477876 -3.0428207 -0.33787847 -2.0540588 -1.0858839 -1.2886599 0.22014607 -1.4021516 0.6560424 -0.060422182 2.056357 -1.5414329 3.5062232 1.9803565 -1.0040781 -0.30384743 1.1798804 -1.8630902 -3.9410088 -4.939575 8.303277 6.2103186 6.079059 1.7015736 -4.012364 0.6011237 0.07227494 -0.23895198 -0.67020214 0.40593216 -1.9810035 6.8072696 -3.097946 -0.29278147 -6.29189 -1.0802162 0.11692582 1.4122707 0.19917272 0.4270662 0.09569682 -5.4459763 0.3989367 -2.2202873 -5.4288864 -5.8479776 -1.4041594 4.850294 1.429237 0.6908355 -3.5644643 2.310252 -1.9380205 -3.997441 -1.5044918 -2.189905 -0.45609424 6.631164 -4.1039147 1.920783 -1.120218 2.0716379 6.856313 2.8300273 0.4599114 -5.0641656 -2.6274364 6.758903 -4.92711 3.2192264 4.8593607 -3.0504985 1.4925418 3.2902322 1.5796399 -5.822702 0.78454363 7.964778 4.2564263 -2.2317734 -4.6496387 1.1276067 6.4048104 -2.0457036 -2.240697 -0.8058453 5.748756 9.05136 -3.7674322 -0.24742772 0.7941543 -5.26204 -0.29812694 7.986369 -3.462511 -11.290368 2.3464632 -3.7254758 1.0570548 3.9894714 0.51686704 -0.25995883 -7.189481 -1.0975984 -0.08930467 -1.7185525 -3.7086883 7.8786774 -2.3128006 9.264982 3.4890916 -2.2880254 -4.1499753 -0.1324259 1.6250553 5.5130486 -1.9110854 1.5719417 -0.9129498 3.5926914 -0.78628457 -3.9954913 2.5488648 5.1503367 -1.9883806 -7.174311 -2.2512124 2.7821646 -0.9377043 -5.3112793 2.598104 -1.0053165 0.50649744 5.9301376 -1.6819589 -0.46085677 0.12218955 -6.231732 -1.2908174 3.5026293 -0.96304786 -2.6819355 -1.8652272 0.8825075 -8.324952 1.1913075 2.8932996 -0.47179276 -0.035752133 -0.26499355 -2.330808 4.7883677 1.8146548 -1.92612 5.339799 0.4340411 0.5809461 3.5907145 1.6757243 -1.2840091 3.4284554 -2.3516507 -3.873876 1.0360698 -7.207695 -4.8943143 -3.5427313 -4.819599 -0.7560408 6.809042 -2.32077 1.9353939 -4.2410054 3.2599933 7.997634 2.6065714 -1.3678713 -4.181679 -1.0075904 -1.9025882 1.4184316 -0.18290357 -2.339398 1.01864 -5.488638 -4.535807 -0.060867906 1.230564 -1.9531147 3.1082535 -0.11671842 -3.6583552 1.6751299 1.5000161 4.9788938 2.8187332 -0.22686154 -3.6279826 -0.5219386 2.947989 -4.351138 1.1383315 -6.7942123 -0.25395364 -4.0828133 -4.473205 4.6085944 -6.4935164 -0.4957659 -1.493896 0.2174228 0.8485055 4.9435406 4.1764617 -2.4215865 -0.30175892 8.848007 8.410049 -1.7502711 3.5890813 4.8349915 0.9097175 -1.279907 -7.067255 -6.256181 -3.9162354 5.75539 3.2831182 -3.694487 2.979682 0.08928823 6.3085337 1.6635063 0.73445714 0.9128397 5.835635 -1.5960786 1.9457648 -3.220858 2.4181814 -1.5238495 1.7656845 2.9183803	Euxanthone is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7 and an oxo group at position 9. It has been isolated from Cratoxylum cochinchinense. It has a role as a plant metabolite and a metabolite. It is a member of xanthones and a member of phenols.
10892754	0.33673486 6.288447 -0.3589952 -5.0181365 0.9197056 -9.653334 -7.8927064 2.1542838 -5.59036 4.575199 13.638282 -8.475386 5.8154144 8.903389 6.65742 -1.7104065 4.327132 2.3111856 -11.912712 6.4129095 -2.8302047 -3.759855 1.6998599 -9.233895 -1.4315017 -1.442893 2.1962876 12.005138 -3.9277573 -3.8452682 0.15918367 -2.6486437 2.2917361 2.8060513 4.392197 4.2013073 3.75811 3.2194602 1.2793924 -0.29695788 -1.0035497 2.6289463 0.37815708 -6.7420993 0.7358922 -3.2116134 6.802844 -3.7121062 -0.6254219 3.5823817 8.240579 0.92071605 1.035447 3.2400193 -1.7147362 -0.7654259 -6.0033054 -2.3093185 -1.4023978 -0.7376097 -3.634788 -0.22557764 -2.6160054 3.8707137 -0.4795769 1.086179 0.43250218 -1.0355122 1.954814 -0.61879593 3.4646912 0.557628 -3.1190386 2.246288 -3.6792643 -3.2149696 -9.679552 10.703252 7.819588 8.301326 0.5246043 -3.775783 -0.2754532 0.2864694 -0.05547966 -1.982965 -3.8851821 -3.2784 10.302819 -4.362517 -0.7627137 -6.2938423 2.6464589 1.2657901 1.0905192 -0.81284094 2.6220431 -1.35848 -6.6793885 0.74995506 1.6028334 -5.2104073 -6.2596684 -2.776907 1.4367454 3.4180217 -0.1432816 -7.4745507 3.4934719 1.0446713 -3.1849856 -3.490464 -6.948003 -3.8221247 6.8362756 -2.6167746 1.3541107 3.275604 1.4423203 6.5002627 5.2478166 -1.9486847 -1.8878696 -2.2621458 9.275589 -10.841776 5.5459347 8.008005 -3.096252 3.1077533 3.2563848 -0.908994 -8.790148 -0.008331001 7.297338 4.713668 -1.8191867 -5.3587017 4.531291 6.8855147 -1.7155001 1.3993893 -0.76423067 3.1211095 10.520284 -11.767249 -2.6012974 2.6984756 -5.7398257 1.3980862 6.895367 -3.655294 -12.28571 3.53849 -1.5693351 2.7123005 2.667038 1.7889531 4.2832003 -8.241607 -4.998118 0.93437195 -0.22181675 -3.2789364 9.736725 -1.3763324 9.598611 7.5497627 -3.8105578 -3.1991055 1.0116805 4.543845 4.749862 0.4933132 1.7452197 -1.6463084 6.6173754 -0.18928523 -6.4961867 1.1972795 6.4113474 -2.2833905 -9.464833 -3.6425934 3.9510796 -1.2215595 -7.375708 0.52378714 -2.5800219 0.97799385 5.949665 0.6332688 2.4926765 -1.0551463 -2.865842 1.5856421 8.228919 -1.6899067 1.3094181 0.49748778 1.6247851 -6.68994 2.7332945 3.1030004 0.9146876 -1.6184845 -0.09817393 -3.729761 6.9575233 1.4112674 -2.473843 6.0030284 3.953525 -2.886137 5.059559 0.5763335 -1.0044049 0.3551371 1.6107693 -3.094444 2.963299 -3.4938865 -9.598109 -0.27743196 -7.8760185 1.832391 3.7041712 -0.31280863 0.094151944 -2.0626576 4.7640657 10.948627 1.573138 -4.3196297 -3.7013211 -0.9055457 -2.0873408 -0.5917448 -3.059992 -4.0132904 -0.3321347 -3.201474 -1.0379322 -1.5692008 1.104893 0.30945617 -0.34747085 0.24080834 -3.7412713 4.3227077 1.4234202 6.691568 2.4672506 -0.13836646 -3.3662183 -2.2600274 4.008624 -5.0708456 -0.93130744 -6.0736203 -0.3944345 -6.551091 -6.9384694 0.5091164 -6.2360964 0.9403291 1.268228 1.1852534 1.3099643 2.774198 0.8941919 -3.6266048 1.1262265 8.148353 6.0436254 -0.18219647 3.3968554 6.638669 3.7731626 0.020875018 -9.632979 -3.816547 -6.2353215 7.148559 4.7926564 -1.8663887 5.981436 -1.5956664 5.5822606 3.153677 1.0018312 1.9236424 5.9117136 -0.8969952 2.981268 -3.8672044 1.889806 -1.2359438 2.8706832 5.2946734	Coniferyl p-coumarate is a cinnamate ester obtained by the formal condensation of the hydroxy of coniferol with the carboxy group of trans-4-coumaric acid. It is a cinnamate ester and a member of guaiacols. It derives from a trans-4-coumaric acid and a coniferol.
440203	-0.04866682 6.390594 0.6498016 0.087765634 -0.4700244 -12.32444 2.0076694 1.5258069 5.8039784 2.322407 0.04640335 -3.344095 -4.9047117 4.0169992 1.5328989 -0.6189402 2.8797975 -2.6501513 -11.864294 7.213769 -4.4367423 -7.7654243 -6.371699 -2.7937973 -5.3292017 1.3586878 0.6016639 2.8656538 0.074938655 -1.9187949 -0.26531214 0.994081 2.6989386 5.421516 8.956209 1.6311878 -0.55086654 4.4028325 1.0862001 0.070952535 -6.4583025 3.126701 -1.8822179 -0.94244015 -3.6990168 0.9448783 0.7685798 1.5813649 -1.5281521 7.979712 4.8892794 -1.140008 3.9980478 1.3747542 7.877464 0.5464677 -1.9360955 3.3757906 -2.7857115 -2.224524 2.5224245 -4.306843 2.1794322 4.9572577 -3.7797616 1.3483406 1.3865764 2.3876495 0.74944 -2.540836 1.0159622 3.7865956 -6.7540593 2.2507565 0.6178526 -2.912392 -8.860189 5.7285004 -0.20476814 2.3546207 -3.242245 -5.099816 -2.4211283 1.5462087 1.4198937 -1.6006435 4.749403 1.746415 3.5597723 -1.8658266 -1.0504255 -1.2174481 -0.17467804 1.6250573 -1.5943332 -1.6073865 5.9338923 0.48127544 1.2737992 -2.2416253 5.2215943 0.318987 -7.305311 -1.1765995 3.4083776 0.79098177 -1.0125594 0.37584382 1.5630995 2.5918546 -4.804115 0.80556864 1.4938723 -0.6586071 6.5300274 -4.688682 -1.2652588 2.390342 5.037831 3.8437774 4.908271 1.2446706 -8.386877 -1.7753797 2.3544905 -7.72287 8.436227 5.1415305 -6.5857253 4.6379037 0.7926975 2.6996942 -6.305815 7.2599144 12.385771 1.620352 5.156196 -1.125606 9.157685 6.723227 -2.5697858 -0.23104203 1.2749798 2.5631542 11.330793 -5.565136 -4.3462477 8.501815 -6.608868 2.2557278 6.2065773 1.0224878 -6.2474303 0.41942152 -0.23794302 4.074609 10.172846 4.921891 9.098359 -3.565819 -8.5343895 1.4162781 -5.5317836 -0.36626074 1.947042 -3.100171 15.578713 3.3864257 -5.8698196 -1.3650626 4.712602 6.281006 5.064761 -1.1952931 -1.4250313 0.3112144 7.973459 5.3887234 -0.24268846 0.7667933 -4.1927667 -0.018650457 -6.334922 -0.33352172 2.492959 -1.1356539 2.1908984 -4.272225 0.79200494 -1.3502377 4.8251224 3.861117 3.2376385 1.4291322 -0.8354683 4.0432796 3.1285994 0.58562744 -1.4239919 -0.48961994 -2.1520853 -1.0880203 4.6032524 6.9347982 2.6545253 1.2399774 -0.2181583 1.4859611 2.0907993 6.011503 1.8763891 -0.06018231 -3.8557332 -0.9264915 -0.39002568 3.1173296 -2.0630286 1.1169946 4.333832 -2.2855945 -3.1402032 -2.42444 -1.1544384 5.0164533 -1.6980247 -5.846946 -4.3363056 1.8874245 1.2157215 0.5172594 0.49649325 2.9180582 -0.14290577 1.93717 -1.8870357 0.28368467 5.632878 -1.176883 -5.607341 -3.0426843 -1.9650118 -0.9313928 -2.13399 0.11589104 4.6205864 -0.42457533 -0.50589347 -2.8843408 -0.4476444 -2.2852266 2.9592533 1.3082517 -3.2227654 3.0107727 3.100672 5.02492 0.3413814 -7.9154344 -2.1075099 2.4882634 -3.9529772 -2.316002 1.0850027 0.58145916 1.038386 -2.071611 4.80736 0.25787407 3.4494483 -1.4596936 -0.16389194 1.9730228 2.164255 -1.5310706 7.4120274 7.2279506 -1.6727482 -5.355792 1.352392 2.638235 1.6314394 -2.6078482 0.17196576 -0.76813924 3.6732316 -5.530763 -1.440058 -2.4995942 4.8835764 0.7903672 2.5667493 -5.4146137 7.1658754 -1.8917344 0.32941025 -6.6517725 -1.9069474 -1.4337708 5.292204 2.7953806	1-phospho-alpha-D-galacturonic acid is an uronic acid phosphate that is alpha-D-galacturonic acid carrying a phosphate group at position 1. It has a role as a plant metabolite. It derives from an alpha-D-galacturonic acid. It is a conjugate acid of a 1-phosphonato-alpha-D-galacturonate(3-).
57339217	1.2185143 1.6754328 -2.3390498 -1.8454134 -2.21138 -1.2347666 -0.91756344 1.2774594 0.1610193 2.3784695 2.8265193 -3.9344401 -0.472151 4.164832 1.1048679 -1.8064674 5.3111944 -0.6658404 -5.191029 1.2667289 -0.36745867 -5.328556 -1.5770062 -1.6374254 -1.2072515 1.1461353 0.79328054 5.863732 -1.5857801 -3.7725217 -0.28901142 -0.14017151 0.5538535 3.6141205 2.6612632 2.1221473 -1.026156 2.7067065 -1.4254653 0.82880056 -2.0444508 1.6240077 3.2041116 -3.7675662 -2.176704 -0.23932052 1.0463144 -0.6207752 0.8359507 2.9986808 1.6779445 -1.7897581 2.0441859 2.3631349 0.5214633 3.5262022 -0.52445835 0.4580288 -0.8815991 -0.7485976 2.143547 -2.4873152 -0.9284041 3.935881 -1.9380528 -1.7833529 1.8227105 3.8463879 -0.15222006 -0.7211373 0.016738713 0.97697365 -3.9354386 -1.3544445 1.4003786 -2.3883321 -1.3840765 3.6506145 2.78609 3.3019266 -0.4045026 -1.9286783 -1.0178837 3.3297613 0.9511791 -1.352853 -1.0652652 -1.393264 3.6270897 -3.1901867 -0.12280825 0.21360798 0.2580219 0.35757038 -0.16957568 2.5679712 -0.4100008 1.7838745 -2.2911592 -1.142168 0.6732449 -6.123775 -3.721431 -0.61501086 2.1230052 1.8735416 -2.1139007 -3.0381627 -0.9292333 2.3696353 -2.308369 1.2963029 -1.8935392 -2.3062296 2.0341325 -2.327638 1.1798086 -0.67179304 0.5096371 4.563535 1.431795 1.1916527 -1.1763568 -1.2020676 2.8820474 -4.6328034 4.281724 0.731264 -1.6324673 3.2465153 1.8482312 -0.55912924 -3.2592504 0.14440536 4.4134374 1.9593273 0.91667706 2.037085 5.745095 4.7903247 -2.5420635 -1.3567173 -1.6215607 2.1771567 2.258496 -4.460684 -3.7153468 2.3741875 -2.5001907 0.15193768 -0.24662198 -1.7326387 -6.057071 0.6320622 0.059601128 -0.7972974 3.3777444 2.4556975 2.8842168 -3.2627509 -3.620479 1.8271148 -1.4958051 -2.478434 -1.7279373 -0.96046925 5.588 3.0366364 -3.1821404 -1.1745144 0.23738709 3.1413698 1.395336 0.62031615 -1.0781755 -1.2088803 0.93911743 3.8430693 -1.2878177 0.5877965 0.9204055 -0.35366184 -4.7904696 -0.76592326 2.0260105 -0.4790293 -4.6705556 2.3520803 0.699514 1.8614833 3.466464 2.6030736 0.9769696 -1.621599 0.067561485 0.35688862 3.3154964 -0.31985986 1.2558768 0.1529758 -0.8339844 -1.1443902 1.524818 4.195196 -1.147858 0.38100272 2.1558046 -0.32649496 1.8997272 1.6910827 0.44526458 2.251774 -0.10042865 -3.4660025 3.0570724 -0.73920894 -0.70515996 -1.2078025 0.9147059 0.4936288 1.5078926 -1.0952189 -2.7554321 1.4231646 -2.975923 -1.8719723 0.9246282 0.4533324 -0.6238748 -0.13000843 1.5644733 1.6855114 -0.35365477 -2.6873717 -0.31729686 0.81078994 1.8353297 -0.36020458 -1.5685916 -3.5273817 -0.18909962 0.16886729 -3.2349517 1.2574955 -1.4022249 -2.2072663 0.18332814 2.2662363 -1.1100894 -1.4654472 2.3405566 1.536959 -2.2188652 0.18044974 -0.29919696 0.9846788 3.4481325 -1.4474307 0.46107134 -2.1345124 -1.1372211 -2.3549747 -2.8722785 0.7271219 -3.035815 0.057642072 1.4985443 -0.68167055 1.5100025 -1.2855248 0.19649622 -0.43687937 1.0694948 4.871677 1.5334338 -1.1467464 -0.7245566 2.2443142 -1.2145121 -2.230494 -5.8166957 -0.7463418 0.24789165 0.37917227 1.3681128 -2.3508298 -2.0699852 1.1660172 5.345922 1.1932764 2.8536956 -1.3871896 5.4124765 0.2796627 -2.0007384 -5.025876 2.021833 -0.5565206 1.97491 3.176755	[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid is a 5-hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxy-2,2,3-trimethylcyclopent-3-enyl group (the S-enantiomer). It is a 5-hydroxy monocarboxylic acid and an enol. It derives from an acetic acid. It is a conjugate acid of a [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate.
86290128	-0.16789272 6.267678 2.2920833 -1.1737132 2.4521933 -12.063842 0.710072 2.784766 5.6408534 3.9360044 2.0565143 -4.0769544 -5.0918055 2.028549 1.1587749 -2.0496895 2.30668 -3.658937 -13.83412 6.4839664 -5.6963706 -10.15258 -8.062839 -4.8548894 -5.669468 1.9726056 1.2079855 5.307476 -1.0372676 -5.2005258 1.0610592 -1.8753432 1.3694805 6.2739496 10.171553 1.8201814 -2.7554855 7.9590735 0.46837157 0.7396138 -6.118712 1.7695059 -1.4409311 -1.132626 -5.3281193 0.6474694 0.5569566 3.8550832 -1.0696902 9.7992 6.63111 -2.063598 6.441398 2.1496265 9.043464 -2.6577404 -0.4229663 3.6219585 -3.4190078 -4.3045163 2.4733243 -4.521711 4.0447125 4.583924 -2.914816 1.400217 3.6316838 0.9891561 0.9924119 -2.7550473 1.1068615 3.9351034 -9.133133 2.7193458 -1.2112167 -2.0862796 -10.807638 6.2545085 0.6042845 2.3379674 -6.922624 -5.2490606 -3.8641508 2.0043106 2.6082609 -1.9007542 6.759146 3.3623838 8.009526 -1.9428661 -1.6431509 1.7655294 0.5690489 2.3957095 -3.9207528 -1.3924237 7.1650567 -0.1572242 2.2914085 0.34346548 7.1834793 2.6308346 -7.800553 -1.2266401 1.6220359 0.37585598 -0.12861304 -0.7601824 2.6772037 6.7202816 -7.2856975 1.5679765 -1.4203162 -0.15880299 9.45753 -4.2684035 -1.873831 2.0816758 6.005883 5.550169 7.2760863 1.8590357 -10.28619 -0.8521754 4.2469864 -12.49192 11.994736 7.4281507 -4.975103 7.6878004 3.540402 1.9957808 -8.555701 11.056574 12.501983 1.5148946 4.392238 -0.925084 13.412558 8.102827 -3.5768046 -0.6004805 0.7975078 4.5598106 14.411785 -8.308347 -4.2176375 14.209428 -10.08452 1.7107471 6.364689 3.281991 -7.431178 1.5344517 -0.7379242 4.0220523 11.923653 8.786006 13.071173 -3.2336571 -11.147155 0.68374556 -8.827165 -2.365578 5.0806723 -3.5198755 15.560905 5.5997415 -8.726698 1.4399132 6.2528653 8.504088 5.351892 -2.2543027 -2.0239358 -2.1808414 12.383107 8.735799 -1.9168003 -4.3038754 -4.338035 1.385571 -5.8553047 -0.890875 2.6453547 -0.20109594 1.9301049 -3.6135879 2.5759656 0.65784186 5.9230785 6.3795047 1.6160232 1.9469671 -2.1623588 3.8949382 1.51391 1.6030673 0.082654595 0.90546507 -4.2567253 -3.1369803 4.692947 8.995997 3.6317973 0.09447442 -0.7447254 1.079577 1.0079894 5.911597 0.010396145 -2.0225813 -3.4766488 -2.4066453 -3.2710795 4.6044307 -2.811258 0.62947637 5.405306 -1.6320974 -1.9233687 0.24095973 -2.2856402 5.79118 -5.536519 -6.018753 -5.906959 1.1338167 0.5320612 3.1984615 -1.0912015 3.0675378 -1.4866215 -0.19489971 -0.4442315 1.5127902 8.205248 -1.2171886 -6.8317904 -2.8851676 0.3085036 0.23634094 0.4326832 -3.0782795 6.6826673 0.41152123 1.0990913 -2.9431841 -0.83464223 0.080065206 3.5223303 1.8318691 -1.36935 2.624411 2.5935733 4.2546773 0.7113622 -10.567471 -3.0142045 0.62916034 -1.5880542 -4.018194 1.4769516 -2.4067674 4.9150004 -2.824174 3.9993813 2.6500452 6.348581 -2.819434 -0.98268 2.0043564 3.8003776 -1.5731745 9.646357 9.206195 -1.5842654 -7.465715 3.8254006 4.3228745 1.3059707 -3.5204625 -0.90350807 -1.2856477 7.3230615 -6.278831 -1.1091918 -2.2987156 5.974373 0.64469343 5.962531 -3.4273252 9.60055 -2.6740391 3.684674 -9.799681 -3.0464702 0.40030235 4.854101 4.7362037	3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate(1-) is the organophosphate oxoanion formed by proton loss from the phospho group of 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate. It is a conjugate base of a 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate.
11407474	-3.4738271 6.529078 -3.274096 -2.8972402 -0.7028838 -4.926261 -9.747229 -0.16953516 -1.9301085 2.3986373 10.377339 -8.499302 0.26843596 12.916262 3.8197584 -2.8205526 2.4677856 -1.4613953 -15.130838 8.761396 -7.77309 -2.7690284 0.46067888 -6.952996 -6.2208033 -0.8336147 -1.1556985 9.195032 -1.6933132 -3.0926833 1.1440763 -0.15751922 3.0685973 9.720467 2.104693 5.104144 3.5002658 3.0281422 1.013711 -4.4510555 -1.3948603 3.2278688 -1.5217273 -5.9462466 -3.0322275 -7.122576 8.6778345 -7.322544 0.18198147 5.404979 7.433135 0.4471326 5.156058 4.4557366 0.6898275 2.9465985 -1.155145 -3.7896714 -6.0398498 -4.2487235 -0.8493683 -1.8508888 0.47749224 5.1826673 -2.135971 -0.7888657 2.2137496 0.782195 1.7139592 5.145832 -0.8959687 3.4091063 -4.8622956 0.2612687 -4.7117376 0.013770774 -6.381626 9.5194645 8.535657 9.520017 -0.050983086 -4.446756 0.7888881 0.9881218 0.27503473 -3.3234968 -1.5091562 0.06641707 13.505281 -2.8196092 -6.4869885 -8.12599 1.2402076 0.71286386 2.2384262 3.8932927 4.965677 -0.8388504 -2.7367783 3.1140938 0.92133677 -5.1910524 -5.9276237 -3.0804505 1.6290593 1.7375126 1.080071 -4.339374 -0.25698483 5.8864493 -6.629319 -3.6239455 -5.8801503 -3.772755 4.904003 -2.8201742 1.8484143 4.3313575 0.9805804 5.4365005 5.453134 -3.159763 -6.9345975 -1.8276396 7.375217 -7.6809554 11.883758 4.8591084 -2.7881136 5.171353 8.168911 -1.2531163 -11.25003 6.3340096 10.041182 2.9780838 -0.4314224 -2.695534 5.9237423 5.713131 -4.9887486 0.14474274 -3.3942034 3.450418 10.186843 -11.7642 -5.601204 5.35479 -8.237333 2.1775372 7.495147 -4.2782283 -10.015665 4.029197 -3.041732 1.6117723 6.787068 3.7695744 2.8455179 -8.524587 -3.4358344 -2.1862082 -6.383557 -1.4644399 5.8902183 -6.6032677 12.722906 4.41919 -4.361289 -0.08089197 2.2561853 -0.36571562 8.700471 -1.6111444 3.6756349 -4.8480434 7.714206 2.9397917 -3.8319783 -1.7488658 6.0273376 2.636727 -2.6357536 -2.072064 7.489278 0.9668833 -6.6887994 5.6134815 1.9538355 2.108314 7.967528 0.6393067 0.3862756 -4.5928564 -0.30473953 -3.871459 1.8034105 -3.5647116 0.62316763 -0.32158577 3.4380512 -5.866035 3.8943236 4.923775 0.79365826 3.078667 -2.8346038 -0.7578226 7.4432774 5.3292575 -3.7907972 7.3757954 3.4185238 4.664553 5.2379065 5.450729 -3.5991035 7.1976576 -2.2160888 -0.123210326 4.9132204 -12.284438 -6.536894 -0.4589299 -9.475 -1.4830534 6.911755 -3.4320524 3.2559583 -1.6341547 2.814366 14.355402 0.47373176 -5.6047263 0.70815754 2.8665283 -0.32419908 2.7292035 0.18353367 0.3846002 1.7403362 -5.2645082 -2.7291205 0.65993726 -0.08204453 -0.87139213 6.2468576 -0.17092688 -4.8448024 0.073412284 -0.26949447 5.210147 10.654656 0.28100297 -6.4417562 0.32639253 2.6679077 -5.8654447 2.9585898 -4.8561883 -2.2761493 -2.437319 -5.595242 6.055203 -4.042006 -1.8170104 -2.5675151 1.6960508 0.8629699 2.9744728 2.6960711 -2.5352376 2.2199762 6.2673755 15.47246 -6.184715 4.304812 2.561218 2.8039927 -1.1078409 -8.239284 -5.2557154 -7.43709 9.592036 8.988719 -2.7359052 4.197494 -0.65947646 2.9866786 -2.3118014 3.9378624 -0.44445682 9.8933735 -7.0193987 2.6980197 -6.74713 -1.3830633 4.540574 0.038554046 5.727652	N-{2-[(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl]-6-(methoxymethyl)phenyl}-1,1-difluoromethanesulfonamide is a member of the class of pyrimidines that is pyrimidine which is substituted by a [2-{[(difluoromethyl)sulfonyl]amino}-3-(methoxymethyl)phenyl](hydroxy)methyl group at position 2 and by methoxy groups at positions 4 and 6. It is a member of pyrimidines, an aromatic ether, a sulfonamide, an organofluorine pesticide and a secondary alcohol.
51351677	-6.0230017 10.593967 5.761331 -1.5198312 0.70991814 -32.296192 4.268233 -1.3495274 19.391188 7.7220545 -0.45083842 -7.761381 -15.839307 9.944039 8.486576 -4.105213 9.211827 -15.287009 -38.71733 18.233957 -9.81296 -25.98907 -18.499483 -7.914892 -13.959144 3.4648795 4.6438227 10.359728 2.7841592 -10.609234 4.510635 -3.5580344 4.668049 14.641847 27.474257 0.6210009 -8.822553 16.850424 4.043107 0.5686815 -17.361912 7.3507886 -3.122904 1.3963244 -5.169502 -0.69421744 -1.6982012 11.812429 -1.6035961 34.884605 12.061221 -5.3203063 17.183975 2.7381687 25.883718 0.31036466 -6.59735 17.081661 -6.150709 -3.6550348 7.8597207 -11.682399 2.557435 8.901077 -11.001547 0.71002066 8.259357 6.96335 -1.0275342 -12.233236 1.2967672 7.407767 -19.118023 6.777601 -0.54885924 -11.420344 -29.15192 17.688818 -0.3724689 4.334979 -17.382576 -11.817866 -9.5167465 5.4963436 9.866925 -4.727586 14.431238 3.7806087 13.587191 -5.1680713 -2.8918414 0.313516 -0.69203687 7.0831623 -3.8764687 -7.2509303 14.30137 4.7713943 0.6449735 -6.4721575 16.530708 -2.1351936 -22.674871 -1.0194781 15.194635 6.457624 -3.4010906 1.6523905 2.3628333 9.212846 -13.154897 10.126768 5.4753323 -2.9412582 23.74616 -16.20767 -6.19084 9.698856 16.575417 13.4149885 14.6725 5.796834 -17.65076 -6.2818155 11.796978 -31.868551 27.937141 13.440579 -20.718346 13.76219 0.17487969 7.8510733 -22.193203 28.63847 34.424892 6.904292 7.551548 -6.1016574 27.13674 23.060116 -13.254956 -0.9252702 5.473455 7.7167344 35.67393 -13.153728 -12.598875 27.088581 -21.328108 2.9373693 13.391787 6.9797173 -16.268179 7.5437922 0.5788336 7.859788 30.469387 16.186325 32.939537 -7.8268547 -30.956005 1.754811 -14.948555 -1.0499339 9.60804 -4.4512696 45.13879 13.646886 -19.521643 -0.24942017 13.483194 19.235586 13.407088 -2.5661287 -5.608082 0.08465077 22.017982 22.176474 -5.6586456 -4.155454 -17.491993 3.507954 -16.28207 0.8006655 1.2989043 -6.224352 3.6225839 -12.482874 6.164196 -1.0851753 11.301321 8.761428 4.7674513 10.804946 1.9006376 11.216528 3.3995447 1.757771 3.9631364 4.062237 1.0560045 -2.8879354 8.957478 22.705235 8.028284 -1.3431859 -2.97518 1.4154243 -0.523052 12.652037 3.2732744 -4.583171 -11.855868 -6.3160033 -8.355996 14.197684 -3.6079426 0.23081115 7.5503783 -9.155764 -3.3671904 -0.33550915 -1.9335115 15.859145 -7.195406 -15.313681 -15.742587 5.9931293 6.716464 8.836468 -0.40793818 4.1652765 3.5904884 2.040097 -3.8655038 2.5901573 16.549137 -1.7678773 -23.170568 -10.475191 -4.8766336 -1.125515 -1.0090847 -4.799631 13.512464 3.947372 3.349215 -11.414944 -4.779995 -4.1171713 6.31933 5.6504436 -10.533481 10.143948 9.918207 13.342955 0.73518395 -23.521841 -9.837336 6.6646748 -11.553836 -10.444506 3.3868763 -2.6359634 3.1078134 -5.990409 11.247253 9.9935665 17.64545 -3.9779022 1.9338729 -0.12403951 2.6685042 2.238505 24.508005 21.990664 -3.4373496 -10.812767 12.180885 11.264118 -0.90745056 -3.955638 4.8392415 1.4942274 16.045052 -14.909542 -9.598495 -6.1670837 20.263891 5.645746 9.326724 -10.812874 28.55366 -3.505579 6.464689 -25.811062 -4.5213623 -6.1362495 13.748042 6.368814	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc is a branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
3437286	3.405159 3.7565978 -1.63005 -1.6697949 -4.7011027 -4.3909197 -0.74038285 1.0789227 0.015565038 3.2861252 2.6037676 -1.247658 0.5423661 1.7241385 -1.9925927 -2.4221907 2.5627716 0.35538343 -2.8976457 3.133402 -3.4354694 -4.638718 -3.721251 -3.375946 -1.9699407 -0.058676396 1.7828791 5.01977 -1.625483 -2.9096515 -1.8008913 -2.1713054 0.94007754 3.8113105 3.9539227 1.3877228 -0.34096727 1.8496425 -0.8133707 2.3594701 -1.4228616 1.5562707 3.3805141 -1.2225244 -0.77692133 -0.46134228 1.7284353 -1.69685 -2.093164 0.54099995 5.0669017 -1.0392835 1.9983201 3.739982 0.14004889 1.752015 0.6564605 -2.4265814 -2.0312421 0.008863956 0.63342136 0.011077821 -2.6978574 2.1755042 -1.3036947 1.3914797 1.7357446 2.5707178 0.63393986 -0.43354124 1.3418113 3.500788 -2.5649502 -2.7930021 -0.56751496 -3.2417083 -4.011706 3.0905414 2.3306093 2.2916026 -1.9472456 -4.2847943 -0.68413866 2.0590048 1.7010022 -1.9243264 -1.103814 -0.45801824 3.629815 -2.599704 0.15882137 0.4760318 -2.0556402 1.877723 -3.2850683 2.434533 0.98034006 -0.8472226 -1.496896 -0.78091174 1.3779271 -5.5338025 -4.337223 -1.9665085 1.3790468 0.6958301 -1.8849535 -3.380096 -1.7605078 2.8560233 -2.1612659 -0.89697534 -1.2136335 -0.7956958 3.8889272 -1.5518217 1.503294 -0.4952278 2.925151 3.0362046 3.049262 -1.6890538 -2.3305898 -2.3898816 3.43193 -4.462648 5.67125 3.2434847 -0.1701661 2.7771695 4.4901066 -0.14884286 -5.770504 2.5938964 6.7865148 2.3927908 3.6407359 1.601411 4.320524 5.2439547 -0.83611584 -0.39364687 -1.5379721 4.4715714 2.997251 -2.7999651 -2.4694176 3.0971131 0.09625675 0.8786317 0.1322979 -0.361328 -5.0730414 -0.6672851 0.44810843 -2.0593114 3.9721947 0.50415206 0.4807566 -2.5924342 -5.188327 1.9753354 -2.7467225 -1.9916933 -0.72307134 -5.011515 5.348454 2.8781781 -4.2922955 -0.47037083 -0.9311282 2.0613132 1.9929874 0.66087025 -0.46038374 -1.5413413 1.6185439 3.7449791 1.1057069 1.0397942 2.8816047 0.3992279 -4.5385995 0.03691359 -0.0998953 -2.466283 -3.004543 2.0545676 0.31061396 1.3244162 2.5660052 3.991832 2.2028208 0.05913166 -3.1622555 1.0668939 4.455622 0.4783654 -0.58941424 0.19144063 -1.2715943 -3.2970765 1.9088055 4.892916 0.65299046 2.057786 1.92679 -0.5437652 1.701673 2.627538 -0.18044052 1.0627067 1.1737647 -0.6109336 4.2065015 0.2629099 -1.9836744 -2.6920207 -0.43941143 1.2497016 1.469091 -1.6187632 -2.482675 1.6680267 -4.0834103 -1.63891 1.6641209 -0.11474521 -2.1224563 -1.3279439 1.1755624 2.1970422 1.3367044 -1.289889 0.42667523 0.54997814 0.8630148 -0.91761327 0.35736737 -1.9772018 0.9725561 -3.4615877 -3.8846107 -0.21403572 -0.07033676 -2.1238499 2.262891 2.8303077 -0.71033514 -1.807888 3.7001667 1.8295947 -0.7472926 0.54333925 -1.1019613 0.6587857 4.0434704 -3.4535656 1.111639 -1.570388 -0.8696825 -2.1543949 -2.390007 0.057773143 -3.9738498 -0.08468151 0.671157 -0.27359378 3.1200354 -0.06303555 0.7651271 0.3762032 2.7988358 6.226372 2.1110632 -0.8438109 2.265656 -0.4292847 -1.7490243 -2.2783034 -6.098365 -1.9184215 -2.673437 0.5686469 2.132409 -3.697684 -1.066206 -0.6224461 4.602584 1.8886391 3.9648948 -0.3278845 5.0932665 -0.99556965 -0.86952394 -5.801939 1.2320684 -1.4410193 2.5382428 3.688738	Prohexadione(2-) is an organic anion derived from prohexadione by deprotonation of both the carboxy group and a hydroxy group of any of the enolate forms of the triketo moiety. The corresponding calcium salt, prohexadione-calcium, is used as an anti-lodging agent in small-grain cereals. It has a role as a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a conjugate base of a prohexadione.
70678994	8.947516 9.838924 -2.0023904 -14.928564 -13.229299 -7.3822994 -7.5566473 10.706718 -0.9751632 12.72122 11.024004 -17.57765 1.3867052 10.3634205 -0.9547249 -19.280273 14.168759 -0.6335968 -18.773869 1.5520267 -8.601751 -22.985178 -13.474689 -10.95485 -8.952169 14.443538 4.234198 20.167255 -6.5193167 -23.265999 -9.787441 -10.041646 1.0395151 17.561 13.181106 4.8305006 -3.8937676 19.545092 -1.7644283 14.506308 -10.643126 -4.729042 11.00674 -16.004713 -15.080661 3.0316205 0.5520359 -3.5934765 -6.6323166 4.2032714 15.077191 -8.496737 12.856384 17.350233 9.743637 12.888123 7.113316 -5.2385945 -6.944382 -0.9177162 14.74478 -10.971641 -7.3560643 15.29421 -6.413706 -6.055774 9.308061 12.73005 5.006074 -6.2066026 2.7700124 5.9419355 -25.661251 -10.4680195 -5.000124 -7.122168 -4.061827 6.957046 7.8284454 15.496401 -1.449676 -16.10029 -3.2334187 11.746146 5.057642 0.5483879 0.2198707 8.950306 4.0087805 -8.091987 -8.063221 9.383908 1.7453268 -2.8632555 -6.5393767 11.847112 6.0900364 2.8551662 -6.1491485 -3.350119 8.901973 -22.951353 -14.295673 -7.206114 -4.373844 4.311289 3.10715 -17.233948 -0.94200695 16.143623 -7.171095 7.914681 -16.860415 -7.747566 10.835027 -2.1377401 11.110436 -11.249519 6.103105 18.05695 17.000645 -6.566858 -9.418679 -4.880894 5.3763323 -22.327765 19.53197 6.0992117 0.8904577 13.853953 13.308184 -11.2895 -14.2089 0.82447773 22.406 9.369884 6.9161415 6.2299366 36.48258 15.148249 -10.435347 -3.3221714 -5.472112 13.174657 10.932148 -23.589401 -10.080902 12.8750725 -10.475766 4.26542 -0.62470895 0.6800329 -31.881113 -4.8726673 -3.1726372 -2.9309213 19.636276 16.489546 17.38366 -13.420261 -18.84645 10.411386 -6.1206303 -14.459611 0.11406276 -12.791118 15.644848 12.411972 -12.228101 6.099438 0.4855926 7.132851 4.5266733 4.0652585 -0.8268369 -9.378093 9.1880665 14.49579 0.68748283 -4.8816767 10.4336815 -1.7752353 -14.573646 -4.2072744 11.0023155 -6.125871 -23.77757 20.325844 5.8503156 11.430287 26.897285 22.279633 -2.078053 -4.789912 -6.2433248 1.4130934 12.798772 2.5788183 6.486719 -5.0406837 -13.265025 -3.883379 8.073169 22.766558 -10.648519 -3.3124356 10.795242 -0.4055326 9.4241085 11.173936 -1.902103 13.162444 5.6905727 -11.561688 18.522861 -5.6918993 -10.6947775 -5.8451295 7.5383773 9.6569395 9.052302 -10.605367 -14.624471 10.785138 -25.037905 -8.398993 10.27668 -3.2239397 -3.8977168 -5.7724414 1.8777839 8.954117 -6.6360927 -22.110691 10.071407 5.3459597 22.166893 -7.1219745 2.1431785 -7.536093 10.143805 3.0615869 -16.818037 1.1211613 -1.6928751 -15.657545 5.211761 14.031375 -4.5485964 -6.4125557 20.681293 6.2238092 -10.447765 4.8813405 0.74750453 9.481861 20.727419 -7.872836 0.37733665 -19.770502 2.3233757 -17.109346 -6.568559 5.9285655 -5.0569735 8.581087 1.4052696 -3.8040204 8.797002 -9.70401 -9.260927 10.1527 20.704683 23.248247 10.049535 -1.7185057 5.3239746 6.7631083 -13.180673 -11.997492 -15.399481 -3.199289 -4.26219 -7.439782 10.983034 -6.1627812 -5.943288 1.0789198 17.654156 -5.6526694 25.48441 1.5445714 21.617865 0.04482294 -5.181991 -23.020926 6.9687405 4.319447 15.74888 15.138344	Cobalt-precorrin-8(6-) is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-8. It is a conjugate base of a cobalt-precorrin-8.
52921894	5.7337523 10.372039 0.6428378 -6.6455064 -2.954327 -9.63346 -6.653788 2.2543423 -10.233444 7.2979665 12.940317 -8.338565 5.109443 5.438754 3.2474482 -4.9321456 6.3910975 4.4073052 -15.001753 6.257237 -3.359141 -4.6565843 -1.5976765 -9.508756 -7.1347723 5.0058513 6.181525 13.973199 -6.514624 -6.876197 -1.7399926 -4.762958 -4.791527 5.8716955 14.823085 8.592109 0.35445213 6.2186103 0.3146509 4.914539 1.5724424 -6.5058317 -0.9206015 -0.005006194 -8.346 3.4698656 -0.93648064 1.1091198 -3.351936 2.5251594 7.655592 6.2962203 4.8941674 5.929411 0.78931844 -3.5953927 -2.7911477 2.2887323 1.9361205 -5.704742 1.1465175 -9.176442 -0.7364661 10.496928 1.6171994 -0.09071121 3.632272 1.0436369 5.071051 -10.63014 7.313778 -0.027494103 -6.7038803 1.1433668 -1.7528721 2.4943142 -7.384504 8.637328 3.2326033 5.540219 -4.4948044 0.24965869 1.9243822 11.693839 2.3821182 -3.2316267 -4.2743254 -1.1902132 10.205238 -5.542441 3.4424112 1.9698691 7.1795115 -1.9633521 -1.828542 1.9606513 -1.9183922 0.1790686 -1.7020643 2.182436 4.595667 -0.15258844 -6.6816363 -3.5536146 -5.0666924 6.3351617 -4.2609253 2.428888 3.827828 6.961485 -6.4943714 -1.8439342 -11.933516 -5.6761193 -1.3091353 1.3509829 -8.437145 8.317188 5.721345 10.361489 13.392757 -0.049263105 3.398363 2.285615 9.273764 -17.932018 10.00962 12.163625 -6.450479 7.7612677 9.388511 -5.0518737 -4.640832 2.4559617 8.364408 -7.196702 1.5183592 0.5652421 12.689715 3.7246394 -2.6948516 0.59145 4.571124 5.9126577 9.206741 -14.754143 -4.613081 7.5856757 -5.62666 -1.638087 -1.973212 -2.69475 -10.361809 3.376276 0.3847855 -0.6750281 -1.2967441 9.676053 13.865259 -2.1743915 -10.784654 7.9193687 0.89750266 -5.2375135 8.440622 0.55752575 4.9223113 10.232527 -3.0420086 4.291558 -1.9562895 10.595428 -1.7731582 3.6289482 -3.2504847 3.9676926 14.109671 4.5109205 -6.163664 -5.701746 2.8932374 1.6355052 -9.649947 -1.225119 6.849229 3.8502264 -6.8136024 -2.6648085 4.341756 6.883013 4.791832 11.385209 2.8398454 -4.4958816 4.5635333 7.5300026 9.255995 2.7192836 7.1372843 1.530196 2.168422 2.6956496 1.7448654 -0.57033944 4.4714336 -4.1470914 1.466307 -6.952282 5.5081043 -3.07836 -0.86088395 3.5018811 6.7741146 -8.3922415 4.9298506 -3.7151887 1.4148827 -7.8406057 5.7125716 -4.018771 -2.8491185 8.889733 -4.6677065 4.4264975 -14.499882 4.326783 -9.094099 1.314857 -3.6745045 6.8390837 5.628146 2.6442597 1.1350186 -5.0209336 4.558219 -2.9157293 6.9282637 -4.8104444 -8.929743 -10.387848 -4.2022586 -1.3120748 1.4540989 -4.8590407 0.54622906 6.021292 -4.5348854 -1.0468136 -4.982498 8.966343 8.794878 3.3728986 -0.762791 2.2423477 3.179794 -6.32641 10.1206045 0.1971978 -9.312454 -4.4551187 5.841602 -6.371416 -3.4472933 -3.6655934 2.544401 4.251445 11.271132 -2.3382847 8.52173 -2.7908518 -4.3623166 -1.9884485 0.16084182 1.8624977 0.15162712 11.903391 -0.06531485 3.8378437 6.3615375 -4.9498506 -8.58173 7.7826076 -3.817924 4.0648184 8.146287 6.4672937 0.35820252 -2.4679446 8.543561 6.237989 5.770337 1.9920204 4.918123 -2.262555 0.9177275 -1.422673 0.07266764 2.2516003 3.7177072 2.0781367	(5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid is a polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by hydroperoxy and hydroxy groups respectively (the 5S, 18S-stereoisomer). It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is a conjugate acid of a (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate.
71627212	-0.028477907 8.424466 -4.743668 -4.2601438 -4.374414 -11.9829445 -2.2399867 1.1739156 2.0656388 5.125083 8.215324 -8.779412 -3.482108 13.841173 7.84494 0.120360225 11.33073 0.067723945 -21.331123 9.613304 -4.5639086 -13.522039 -3.8062198 -5.6163125 -2.0153477 0.74608207 -1.8334843 12.952062 0.30424333 -9.562505 2.2932005 -0.8444292 0.52064 11.451493 12.255354 2.5713322 -5.8153577 9.8645525 -0.88902825 -3.3376706 -6.9398375 4.0414743 2.66413 -10.121187 1.7243203 -2.1901739 5.461232 -3.2212677 1.4810328 12.559671 9.876808 -6.4062185 7.7949862 5.2765336 4.1107635 5.8073072 -8.512692 0.6848407 -6.8000774 -1.9921379 -2.002261 -2.7550533 -3.7163496 13.11463 -6.880067 -1.388406 3.7940822 6.5489473 -3.26365 3.43512 0.3474109 0.074366495 -8.8799 1.0900354 -0.89701873 -8.533831 -12.620135 15.34756 11.967096 12.965031 -5.8208165 -5.208026 -1.5094228 6.3201385 3.2110338 -4.5221415 3.9022093 -5.53148 13.339645 -6.3115067 0.052150093 -1.3218268 -5.219777 1.3298097 -2.9225106 4.4692063 2.7566109 2.0351324 -0.5909143 -3.1301024 4.73769 -13.039338 -13.595735 -0.6653186 11.214065 3.8015754 -3.2983391 -6.9782047 -3.487076 3.284668 -9.539276 -1.0474094 -1.2518439 -3.6375575 14.369052 -7.4695215 1.4013176 2.498533 5.9700203 9.734399 7.8510695 2.6274805 -10.615271 -1.5316277 13.615777 -16.795889 14.898533 7.342534 -8.200751 6.2972045 6.0414104 1.0764786 -19.246979 8.622909 20.416136 8.85791 3.8314185 -3.7889123 10.2548685 14.3011675 -8.177983 -1.9220309 -5.1276326 2.7444565 13.860659 -6.98542 -7.078301 7.8419757 -12.356245 3.1640193 10.029077 -1.9702644 -20.94006 5.2630086 -2.6042788 0.56774986 14.380785 4.1845202 3.6221476 -10.918345 -10.3118515 1.6746202 -8.885882 -0.6250399 4.566863 -5.6573324 24.44719 11.55688 -10.060949 -5.712273 2.906124 7.2811756 8.178053 -1.0673054 -2.2859035 -3.3085718 9.226489 7.095688 -5.645856 4.8963556 -1.7300745 -0.7360006 -13.279185 -2.558428 2.744464 -6.1424704 -8.335144 5.416266 0.33230257 -0.57414407 5.4059343 5.2984123 2.183048 2.3435996 -4.5910826 -1.7502748 7.0791345 -3.0233119 0.07354653 4.3742046 4.242832 -9.393402 4.3776836 9.00164 4.5091863 0.81751025 0.54783845 -1.3896643 4.303747 5.5516815 0.587876 8.379943 -0.49435496 -2.9950342 4.5418873 4.131549 0.7477129 4.1644726 0.13636258 -3.0339808 0.015960023 -9.492694 -2.7907484 3.6909535 -8.616036 -7.5157623 0.7414625 -2.6665597 3.653832 -3.2750587 7.8323474 8.477745 4.2136993 -1.7093244 -3.5361185 3.2589636 -0.25088066 -2.0428796 -5.2091985 -8.13706 -3.1216204 -8.075317 -7.547824 1.1811782 -0.05146782 -5.0786858 4.2352657 -1.6521027 -3.7670789 -4.114489 6.05151 5.2822266 0.3345148 4.866676 2.5955565 2.578109 5.938335 -12.021898 2.1657877 -3.5843048 -3.6588345 -6.803301 -7.74628 0.16400674 -5.0325837 -0.23160599 6.0781784 1.6820291 6.735852 4.1577215 3.349175 -4.237831 1.0593456 12.510972 14.878311 0.023193896 2.6179328 2.887769 3.4106295 -3.3105378 -14.392684 -10.733928 -3.9787152 9.721826 6.8112087 -10.642355 0.3910161 -3.4487915 12.948705 4.313177 0.94441104 -5.088035 17.024897 -2.1127195 1.1943076 -14.642699 5.8845468 -2.8348088 7.0178323 9.458608	15-demethylaclacinomycin T is an anthracycline obtained by hydrolysis of the methyl ester group of aclacinomycin T. It is an anthracycline, an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, a hydroxy monocarboxylic acid and a member of p-quinones. It derives from an aklavinone. It is a tautomer of a 15-demethylaclacinomycin T zwitterion.
91849770	-0.8483181 6.846451 2.0919454 1.9752151 1.569077 -16.629274 -0.32453904 -0.994416 9.039551 3.5994031 -1.544957 -5.5505514 -7.874033 5.4888644 2.767627 -1.0305941 3.4971344 -6.1133037 -20.678972 9.164282 -4.511908 -12.245976 -8.545562 -4.0586023 -7.757548 4.0012403 -0.052586462 4.0303082 0.8050325 -4.6243744 1.4649185 -0.33030596 3.6985881 8.0483465 14.358103 -1.0364552 -6.2215 7.7308693 1.0310221 0.20028034 -10.142679 2.9786088 -0.79901457 2.0401068 -3.1526964 0.037907228 -1.2932185 4.6371126 -1.5993825 15.908113 4.2704797 -2.5124712 6.9892735 0.060237534 11.001385 1.409893 -3.6276085 6.941121 -3.2948778 -2.6334581 2.6532326 -5.6261497 1.0697131 5.287304 -4.659931 -1.0126146 2.8399098 5.1740513 -2.3590958 -5.925329 1.5886058 5.683278 -7.902596 2.7345877 1.1942927 -5.224009 -11.585917 9.725491 -1.1021065 2.3845184 -6.9650245 -6.311061 -4.0821853 2.6161137 3.639916 -1.7522627 7.380384 2.0455334 6.544127 -3.708633 -0.90144044 -1.2203242 -0.84517217 2.4282947 -1.8328542 -3.7927825 6.6226034 1.7198102 -0.22832046 -2.0761886 8.607147 0.1357554 -10.571367 0.6234895 9.067184 2.6282184 1.3340296 2.2344284 1.481174 3.2530725 -5.1981673 4.5030336 3.3408155 -2.120302 13.200998 -8.0358095 -2.4199848 3.0895638 8.297852 6.31093 7.247976 1.1641622 -11.837545 -2.466035 3.6320448 -14.89185 13.102073 5.603483 -10.500214 6.018972 1.2167718 2.7349918 -7.988567 11.947695 18.446676 2.6371021 5.4811454 -1.687803 10.348155 9.625769 -5.203555 0.31122482 3.5901997 2.9523213 17.74476 -3.4480898 -7.621745 13.982929 -10.104783 2.50281 8.6749735 2.9328375 -5.8672237 2.5161633 -1.6334529 6.621695 15.351948 7.3234687 14.154887 -4.011075 -12.78693 0.14457116 -6.688327 -0.330282 4.715505 -2.493436 22.954912 5.606002 -6.014709 -0.5469159 6.0576444 7.909185 6.734159 -3.4168222 -1.7104757 1.4434603 9.698034 8.029135 -1.7546855 -1.4903398 -9.414199 1.7390466 -8.123163 -2.1803846 2.706494 -2.542408 4.243334 -8.956993 3.8148599 -1.9354527 5.497991 4.115613 1.665383 5.3888946 -0.30394307 7.391561 0.31767365 1.0487518 1.6856148 1.0096003 -0.24283642 -2.5524504 4.9823275 9.04751 5.416446 -1.2497162 -2.8313918 0.29758272 -0.59020036 5.836364 1.7569559 -0.7458738 -6.199005 -2.5082939 -4.1470046 7.560969 -0.8713391 0.79911995 3.8404877 -6.0540023 -2.0205197 -3.2579718 0.4351616 8.484983 -3.7858028 -9.043188 -9.82511 -1.0123898 3.7732816 3.2356646 0.066626996 2.2714593 2.7752404 2.9339929 -2.701076 1.3599365 9.94909 -0.18561031 -9.348574 -4.4608865 -3.8772922 -3.3591578 -1.3853618 0.3082934 6.040997 1.6190209 0.8064737 -6.127131 -0.92940015 -1.6618555 2.23619 2.4321327 -5.4817824 6.494058 6.181422 8.376968 -0.14917076 -13.349159 -4.929558 3.027945 -6.533292 -4.0641885 1.6218599 -1.0109915 2.8476968 -4.5198426 7.3904843 4.4369226 6.677964 -0.17357355 0.044714317 1.6432567 0.5402791 -1.380341 11.659847 11.745853 0.29503828 -5.865233 5.381106 5.5988483 2.6706727 -4.790732 1.8080689 -0.38464308 6.98116 -8.175451 -4.733054 -2.7667322 8.632484 2.8083856 3.1060236 -6.4967813 13.8889 -0.5940285 3.7686582 -11.151624 -0.8016039 -2.1782086 4.8010736 3.3641455	Alpha-D-GlcpN-(1->6)-D-GlcpN is an amino disaccharide consisting of 2-amino-2-deoxy-alpha-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a primary amino compound. It derives from an alpha-D-glucosamine and a 2-amino-2-deoxy-D-glucopyranose.
5397220	-1.958776 4.17116 -3.1083772 -2.9689739 1.4603423 -6.8279448 -8.740852 2.8727384 -1.8876 -0.48934463 6.5962844 -6.8396864 -0.4046202 7.8137474 4.1712317 -0.6805695 3.962082 1.2175813 -11.747552 4.2222295 -5.4724045 -5.277799 0.49136588 -5.7816024 2.0180705 -0.25640503 -2.3013206 6.733152 -1.5006703 -3.950564 -2.0429964 -1.427389 6.010635 3.81859 -0.06890697 5.2031636 1.8071921 1.837582 0.8543984 -1.7300301 -1.9721633 -0.02502963 1.5201999 -7.775406 1.2639668 -3.4587743 8.211125 -5.9821615 -0.28879654 4.737462 5.6263995 0.81524456 5.4801483 4.247588 -1.286904 2.7406654 -6.2422 -5.681744 -4.939519 0.32095528 -1.7960905 0.3892852 -1.328584 1.6981425 -2.1905887 1.6744621 1.370807 3.2023933 -2.4367092 4.815834 2.092545 2.3136718 0.92728674 -0.39067072 -2.198015 -3.3333547 -3.7478528 8.722107 9.20094 8.691314 2.5225754 -4.5714417 0.6944168 -0.8430554 -0.42421257 -0.2891632 0.38374662 -0.7290739 8.987737 -2.8221614 -1.3995125 -7.4389496 -1.1638947 1.1857744 1.2410619 1.5180565 -1.2309585 1.529877 -6.6439333 0.76725066 -1.8429207 -5.7212234 -7.1199617 -2.702126 5.512195 1.4190856 0.4204263 -3.9605036 2.0458326 -0.4004677 -3.1790025 -4.39108 -3.0917304 -2.0575876 6.502912 -4.477906 2.7700987 0.13233691 0.7433049 6.56008 3.5470471 -3.5194974 -5.259364 -2.2727957 7.3529644 -4.845513 4.2885714 4.7195897 -1.2364416 1.3607893 3.9045649 -0.21180333 -7.4609632 2.9778051 9.441813 5.0604315 -1.774295 -4.697253 1.3331057 6.465404 -1.6685867 -1.4791403 -1.0007062 3.5748744 8.303065 -7.7137322 -2.0923183 1.722373 -6.9898553 -0.4845118 9.063533 -3.7423403 -11.008758 1.8274163 -0.7373251 -0.046162747 6.3527646 -0.70417404 -2.2895346 -7.827142 0.035813496 -0.78437823 -4.2424717 -3.1100178 6.7171116 -3.7055387 11.762304 4.0103946 -3.2934866 -3.9670012 -1.4648122 -0.02230142 7.346105 -3.159325 2.862627 -3.8707795 3.6580327 -2.2789228 -4.3935056 2.6502903 5.873915 -0.421715 -7.2647333 -3.5489519 4.248316 0.17147781 -7.021021 4.0790067 -1.9927425 -0.54137325 8.1352215 -1.7209897 -0.26665044 -0.2453188 -6.6663904 -3.519181 4.543067 -2.9860477 -3.1515286 -2.530597 2.3049004 -10.443934 2.7501268 2.6190188 0.2611175 1.5456138 -1.8032837 -2.499173 5.4421825 0.42117354 -3.3301952 8.211306 2.8480003 0.99356896 5.7672224 1.2881615 -1.8691913 2.1235986 -3.4280872 -2.6903298 3.3321753 -10.245974 -6.398843 -4.0843296 -4.4206758 0.054975495 8.023301 -6.5829535 3.2888534 -5.123602 3.8915079 9.274645 4.733294 -1.8149621 -3.951582 -0.31877428 -1.358046 2.0767806 0.54067343 0.026746772 0.3551358 -7.7584834 -4.815779 2.7921355 -0.95002484 -2.9878993 5.6418276 1.0461372 -5.5460887 0.6297614 2.1142285 5.5259514 3.8190622 -2.3672168 -5.090457 -1.8883971 4.0429583 -2.8683324 1.7693484 -7.9890156 -0.5237834 -2.8965483 -4.721277 6.687435 -8.179452 -1.650694 -2.3931942 0.6601146 0.20489816 5.3927426 3.3136878 -3.32074 0.19748023 9.555727 11.56554 -4.404632 3.5259273 6.2524047 -0.97280484 -0.4526649 -9.415183 -7.7502327 -4.233697 7.8724303 2.763524 -2.295475 3.476469 -0.9902453 6.2752337 0.1633374 0.54271173 3.2013042 5.5542583 -3.8401148 4.035457 -2.918076 2.951382 1.2613115 0.36319658 4.0546346	3-(2,4-dichlorophenyl)-7-hydroxy-4H-chromen-4-one is a member of the class of 7-hydroxyisoflavones that is 3-phenyl-4H-chromen-4-one which is substituted by a hydroxy group at position 7 and chloro groups at positions 2' and 4'. It is a SIRT1 activator. It is a member of 7-hydroxyisoflavones and a dichlorobenzene.
57391090	3.9652975 5.3550773 -1.0717257 -3.4335651 -8.465159 -3.366246 -2.8264658 -2.275569 4.4671464 7.772315 11.494163 -9.147768 -2.9979725 13.976699 2.3270702 -1.3647302 18.998938 -3.3362556 -13.106126 4.439995 -0.85486305 -14.877491 -6.9390144 2.2282596 -8.238621 -0.34230107 -1.3196856 14.766866 -0.64800483 -8.697738 1.7923502 0.2283 -2.210772 8.55815 10.641076 0.7643198 -4.0782404 6.9211087 -4.048684 -0.45431754 -5.4240746 6.246263 13.757331 -8.337555 -2.9691045 -2.8779643 -0.48636812 -0.2767158 -1.718363 3.5729418 7.9819827 -7.1031375 4.705647 3.5693617 1.3481711 13.139288 -2.70323 7.3436565 -2.4672403 -2.2291641 8.29034 -5.9108434 -5.252856 16.452036 -5.7484565 -4.51629 6.054048 7.281521 2.4680893 -2.3103697 -6.980923 0.5302078 -10.017521 -1.1448507 5.466038 -5.1724124 -1.643573 12.672569 5.670001 8.835618 -3.322081 -3.3204699 -2.3956714 10.947956 3.0865405 -5.437791 1.8231978 -5.826291 11.6395645 -3.5780494 4.0290585 -0.46212137 -4.4951997 3.2942522 -2.199975 7.3945537 2.3706067 5.601853 -6.285394 -3.5145962 2.491879 -12.904856 -8.105827 1.6315713 6.984951 7.356968 -5.374677 -12.713124 -4.2503295 11.298912 -9.23364 5.5798445 1.8870239 -2.4489825 8.656792 -4.9960537 -0.17128615 -4.93238 6.0455604 8.920775 2.6832285 3.6638877 -4.9048104 -2.5262642 11.028577 -13.316196 9.967924 1.7589289 -2.4214177 9.432305 0.7364342 -0.37617582 -11.222992 3.291602 11.816449 5.6848183 3.5421147 4.6622024 12.584931 10.339557 -7.368303 -1.7452475 -0.9140748 3.9194152 4.239508 -8.085261 -10.348588 5.608425 -5.390356 -2.9446297 -5.5084095 -1.2094505 -11.290597 4.6747584 6.2192254 -0.93580484 4.528794 5.9992743 8.286576 -6.7140727 -4.6181107 3.5710711 -5.1114593 -4.1636887 -11.366203 0.8989375 14.265941 4.520111 -10.810998 -5.886233 2.3871288 9.036519 1.1874564 -0.021698691 -3.6566722 -5.0598164 0.7220935 7.4244394 -1.7226449 3.1945708 -4.9557204 3.8152947 -9.408985 -0.44465053 5.481296 -0.90848446 -12.326726 5.416944 4.284807 1.5505619 9.663848 5.015662 4.461482 -8.506089 5.894774 0.02528502 11.740054 -2.0475295 2.125643 3.484795 1.4172689 2.7447536 4.4016256 10.915689 3.2249365 3.6685617 8.195688 -0.8578543 6.3870597 6.6629443 0.5661567 1.7357863 -6.5223455 -9.485934 5.0458956 0.81214416 -0.75391334 -1.0439937 2.9823205 5.0942082 5.918004 -6.0888896 -5.160009 0.18584779 -3.4601648 -9.080329 -0.39499658 2.024574 0.9870371 6.0126457 1.0147007 4.2035413 2.6444092 -6.1961455 0.702916 3.5222805 3.5038636 -2.1792011 -4.807278 -12.775885 -4.0006843 1.3147078 -7.6687856 2.0332572 -8.151846 -5.311806 -0.6882663 6.748075 -5.097443 -6.148438 2.5464265 1.2801089 -4.677586 0.25500408 1.0719986 10.123335 5.496636 -3.611252 3.510512 -1.1053928 -9.051887 -1.6070235 -7.3059826 0.97932464 -4.2838936 -4.8894196 3.0233898 0.46844062 4.8104653 -5.8501306 1.8175476 -3.39766 -2.7427187 13.629774 7.2893906 -0.36238328 -1.7124894 6.3235836 -2.1101575 -7.084687 -16.704935 -4.822414 -3.4206774 2.421433 -0.07050046 -5.1260304 -11.713248 1.441427 12.334445 4.185186 7.2885094 -2.9312654 18.404207 4.7145987 -5.3224783 -14.3875265 3.199481 -3.1190429 2.9661376 10.470318	Berkeleyone A is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a carbopolycyclic compound, a cyclic terpene ketone, a meroterpenoid, a diol, a methyl ester, a beta-diketone and a tertiary alpha-hydroxy ketone.
107828	-3.47216 5.244006 -2.534821 -4.739615 0.89861095 -7.1397367 -7.60446 3.2077446 -1.4903375 2.837862 8.9729805 -7.627497 1.3676685 8.477159 5.2482944 -4.8820987 2.5218735 -0.24405804 -12.695009 7.8265276 -5.649405 -3.629215 0.29345873 -8.022825 -2.4133902 -2.1689994 0.5992118 7.5614147 -4.7075086 -4.2649755 0.4231554 -1.038928 2.8394747 8.8042755 1.3368441 7.370541 2.1009986 4.510761 1.9557315 -0.7665123 -1.7491472 4.5050974 -0.6095096 -3.7112312 -3.4910853 -5.129126 8.277851 -5.2568603 -2.0054116 6.6449904 7.8731318 0.9142083 5.2714133 5.869217 1.0183429 0.8693032 -2.9705398 -2.0360317 -5.800053 -2.5595937 0.8116899 -1.3498261 -0.39387017 3.3723805 -4.2465754 0.5003147 1.2605598 1.8018162 0.30861884 4.492409 1.57948 1.3159243 -6.463026 0.28649688 -4.4237013 0.04016097 -8.806937 7.183454 7.9315124 10.658653 -0.68108827 -5.420643 -0.2223605 2.4294403 -0.71345943 -1.5827028 -4.4919934 -0.25007892 9.590663 -1.8844106 -4.3619432 -4.697637 -0.60197926 4.600371 1.9707243 1.5368171 4.6787415 -1.4836081 -4.853483 2.0067623 -2.7000332 -3.76126 -7.586688 -1.8462737 1.6620455 0.4684376 -0.7467663 -7.5842605 1.1731504 4.691296 -7.2126656 -3.9108255 -6.5053267 -3.5246503 5.5774827 -2.6369019 4.8898373 5.0683427 0.013721654 8.452204 5.614831 -3.3745825 -5.3979096 -3.630407 10.296128 -6.545762 12.513332 3.5339234 -2.5262103 4.6103797 7.427206 0.23355825 -10.069314 6.6783934 8.133964 2.2465618 -1.1385102 -4.447629 6.440078 8.328302 -4.54027 -3.1188147 -3.5822802 3.1651797 10.520174 -9.270632 -5.144772 4.086133 -8.372859 1.5761195 8.899695 -4.5794415 -9.499519 2.1862388 -0.7395868 0.4429709 5.7195845 -0.34848005 4.5179367 -8.0323715 -5.330695 -2.5264843 -7.797017 -0.90967745 7.379741 -6.48869 11.097809 6.5165143 -5.9572506 -2.972456 2.6872919 -0.7771032 7.6366367 -1.2177957 3.6382868 -3.0563252 7.6201844 5.0140424 -5.2049265 -2.2837057 7.1945863 1.1300826 -3.2075968 0.39461976 5.780755 1.3030418 -6.2733283 4.075543 -0.4115038 0.83425283 8.00946 -1.3118811 1.0931919 -2.1360402 -3.6879497 -3.4198475 2.4102955 -2.1077302 0.7337502 -2.517836 -0.35573977 -9.491484 3.8830662 6.481313 -1.2393248 2.7694771 0.55125654 0.20028628 8.284665 5.962706 -3.8921356 6.9988146 2.5214312 3.402806 6.242563 3.918039 -4.1509566 3.4189336 -0.5005934 -1.4927274 2.374544 -7.742375 -10.165883 0.26541185 -8.053973 -0.66320103 6.8620367 -1.8909215 2.485731 -1.707297 -0.34429082 11.652418 -1.5108994 -4.9756546 -1.0787522 3.7138355 0.49295112 -0.02727431 -0.03900478 0.35861334 2.020556 -4.4929004 -2.508938 -2.041286 -1.2914207 -1.2713869 6.9843516 -0.9721707 -3.905989 1.8769581 1.756696 5.453839 7.8166056 -1.3232433 -7.493513 -0.1546559 4.179944 -5.36483 2.9712625 -6.0409694 -1.5076915 -4.746141 -5.5207233 4.8720284 -4.897672 -1.9792341 -2.0880053 4.4410872 1.6713505 3.619319 2.5685818 -2.2563043 4.4897776 10.423613 12.040444 -6.8602653 3.8294432 3.3652792 3.0553708 -0.4859462 -9.000145 -6.058568 -4.902082 7.826336 7.9182124 -3.5981753 7.3148108 -1.1888688 4.953827 -3.4763312 6.2731466 -2.0771909 7.559551 -4.892684 0.95658684 -5.5793786 -0.3662026 2.4216862 2.2560992 5.697698	Bensulfuron is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an (o-carboxybenzyl)sulfonyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4,6-dimethoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (particularly as its methyl ester, bensulfuron-methyl) as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, an aromatic ether, a member of pyrimidines and a member of benzoic acids.
5188693	0.37741405 2.2084785 0.28447038 -2.101713 -2.517363 -3.754291 0.3823964 2.244992 -1.1042897 1.7892174 0.8443781 -2.3197005 0.35642076 -2.1526952 -1.1064391 -2.8755932 0.8593781 0.122425765 -2.6967459 1.4850099 -2.0179849 -3.7325418 -1.5749979 -3.438473 -1.1598588 1.446046 2.1039712 2.3140702 -1.9665321 -3.7083786 -2.5214014 -2.7360036 1.2273704 2.962425 0.8869096 2.3217196 -0.21608683 3.1384497 0.8692436 5.5542874 -2.2732737 0.7931017 0.8482873 -0.38522395 -3.6562605 1.391458 -0.05904603 0.8019567 -2.1938584 0.99404943 3.3390827 0.7292367 1.5587865 3.3028896 2.37616 0.548679 0.6542992 -1.0302113 0.0970857 -0.4556767 1.0438927 -2.1630864 0.6497901 1.4233954 -2.2463617 1.261098 2.0612857 0.38071075 1.9929504 -0.074621424 2.3719761 2.9963903 -3.2709374 -0.5861004 -1.6221429 -2.3503118 -2.5986915 -0.6542463 0.21689263 1.2406906 -2.0798345 -4.096607 -0.9631305 1.1937525 1.7367688 -1.3404841 -1.2364919 2.7298794 0.4939276 -0.09186048 -0.4067511 1.7493441 0.61549234 2.7422848 -0.9222609 0.6737342 1.793835 -1.5776098 -1.743748 -1.0196038 1.3739126 -0.86251915 -2.4086633 -2.4259577 -2.1939306 -0.47435158 -1.786509 -1.3087782 0.5353062 2.3849432 -0.4439478 -0.37050584 -2.8478897 0.1643372 0.52583086 0.26446998 1.8428401 1.2804033 0.531251 1.9789973 1.260391 -0.83902955 -1.6340655 -1.4150159 -0.12517402 -1.8195657 3.0936558 3.2041128 -0.19192496 1.0167282 2.6578774 -0.1800955 -2.9576445 1.2811774 2.3779018 0.66262555 0.36833534 0.16711693 6.4713297 0.6929798 -0.21852557 -0.14558843 -0.58152694 3.5375752 4.130248 -5.2366114 -1.153628 2.362907 -0.4256451 1.1920624 0.3633635 -0.23364222 -3.6653073 -0.7392511 0.59464836 0.91987777 4.442144 2.162092 3.790939 -0.6818752 -5.9788675 1.4078807 -0.6596381 -2.3776324 0.7033169 -3.7521648 4.1804376 2.3697298 -3.2491486 1.270784 0.47381058 1.5906904 1.6124657 0.7029647 0.15012076 -0.40094292 4.1585355 3.486553 -0.9802767 -3.3371062 2.8455908 -1.3739179 -3.3035297 1.3746037 1.6381085 0.44020224 -3.3122702 1.1925578 0.57744026 1.7765291 3.593446 3.8010645 1.5193744 -0.80696845 -2.592316 0.80768573 2.7574763 1.9378062 0.64497894 -1.2315097 -4.4466586 -0.67647165 1.0435419 3.5219953 -1.2138104 -1.5927393 2.1531177 1.0827725 2.3339524 2.3572237 0.45806038 0.91309536 0.743468 -1.4871168 3.7936084 -1.2414663 -3.8185956 -2.3182373 3.239953 0.39571953 0.17298657 2.9673908 -3.4180079 2.7558882 -4.732647 0.5832716 0.06377786 2.5742195 -2.3952854 0.7717906 0.73405737 1.35897 -2.9402318 -1.940615 0.80890715 0.55824864 2.97799 -1.0984089 -1.455962 -0.58490616 1.3104943 0.30097026 -1.2912977 -0.2342396 1.0618362 -3.4130087 0.28473285 0.8837991 -1.83271 0.10021792 3.7863772 0.99210954 -1.8357368 0.9254823 -0.6883245 0.047668923 3.3260372 -1.5831414 -0.083267204 -2.264933 1.010764 -4.1219864 -0.13762578 -1.0508329 -0.7784369 0.9708761 0.84339875 -0.5768553 1.8713019 -2.6624563 -1.7042097 1.6720275 3.7116916 3.440919 1.516197 0.8609817 -0.5457827 -1.3489425 -2.178884 -0.74768174 -2.459415 1.3024058 0.8445489 -1.8746294 1.5336264 -0.71795416 0.52253234 0.024516732 1.7429695 0.12232119 5.5270395 -0.4875627 2.0334938 -1.1166451 -0.059517276 -2.6373744 0.7868438 -0.2525168 3.9609103 2.0211008	2-oxoglutarate(1-) is a dicarboxylic acid monoanion resulting from selective deprotonation of the 1-carboxy group of 2-oxoglutaric acid. It has a role as a fundamental metabolite. It derives from a glutarate(1-). It is a conjugate base of a 2-oxoglutaric acid. It is a conjugate acid of a 2-oxoglutarate(2-).
71464470	3.7943475 13.200035 2.1599472 -2.3340828 1.5974509 -20.503614 -2.3724608 8.647531 8.200629 7.0804944 8.33362 -11.384347 -6.079482 7.5330706 3.3037956 -7.667652 4.0107994 -4.6022153 -25.977043 10.991418 -10.492013 -14.213045 -14.882608 -5.6103635 -12.430569 2.8083239 -0.04429058 6.5247774 -2.7704098 -10.750695 -1.009397 -1.0898335 4.349732 8.2581215 16.860403 2.2478771 -0.07083652 9.542045 2.430682 0.23672384 -13.889021 4.2276616 -3.4767096 -2.4947293 -8.1252575 3.3831208 5.0309396 -0.088237025 -4.6065474 8.623675 14.307191 -4.0893745 9.79504 5.34784 15.124793 -2.1678777 -4.5117526 -0.5127184 -9.7312565 -4.62958 6.665165 -7.1824503 3.108294 5.7019744 -4.555306 3.7838652 5.329155 4.16585 1.4897408 -4.5697017 2.7751768 5.6333203 -12.673302 3.2804353 -2.0189784 -1.6218708 -15.24871 8.202983 1.1644304 5.747864 -6.3271966 -10.7427 -4.565473 2.7316349 0.8155826 -1.9771458 11.57364 5.431853 7.995274 -3.4123347 -3.9183877 -0.9233631 1.63037 0.57103133 -5.65542 -0.5602795 12.515708 -1.1304348 1.7185304 -1.6826258 9.116572 2.4589236 -13.801086 -1.3163669 3.9242408 -2.0172627 4.0624795 -2.4103014 4.0820045 8.439337 -9.227577 0.90309143 -0.30591726 -1.0986774 16.03258 -4.071748 -1.7351136 -1.3665864 11.711435 7.647451 12.91002 -2.7008345 -18.469774 -1.2047387 6.798937 -16.900974 18.755592 11.554725 -4.5037456 10.763916 5.285241 2.5526283 -12.474085 14.76333 20.905811 2.8666694 10.374509 -3.28877 15.988754 11.944617 0.23005408 -2.3088622 2.4186566 6.6976748 20.83141 -9.144242 -4.872131 19.936325 -13.177175 1.7108026 12.269484 2.79962 -15.419156 -2.1662855 0.0025328696 5.9649754 16.60291 11.826111 14.00001 -5.638484 -13.4905405 1.5614691 -12.946441 -2.9220068 6.382672 -10.161155 26.21384 6.9066396 -12.492429 -2.7574174 6.1180425 8.460381 11.235462 -5.0864983 -0.8894371 -1.8992358 12.746734 7.4961348 6.099838 -0.21627063 -5.517517 2.0555155 -7.46066 -4.203211 3.1223633 -4.345998 2.0112045 -6.5996923 2.0159647 -2.4134562 9.966477 7.415736 2.5325422 3.1485062 -5.7872944 5.739717 3.1563425 -2.970454 -3.392964 -0.22762957 -5.808284 -7.0696588 7.0213413 13.629087 5.4669304 2.6892269 0.9463309 -0.9755777 7.3364944 10.744794 1.9220542 0.26199856 -4.857915 0.66536355 -3.050657 6.884104 0.45317006 4.6816683 8.146888 -1.9553804 -3.6164463 -9.194433 -4.5410476 5.511389 -6.746367 -9.277601 -5.305035 -4.6915507 1.6763538 -1.2338963 -1.6146045 6.429913 0.52144855 2.307699 -2.270311 -0.12856351 12.454009 -3.8952742 -4.8754473 -4.910723 1.1394953 -5.020431 -4.448777 -2.8074017 9.795048 0.022343159 2.4784214 -3.3853693 -0.39457428 -1.585155 6.548645 4.347739 0.5962853 3.2335844 2.973568 10.704807 0.016536009 -15.8841715 -5.0482936 -1.4548458 -3.4008381 -4.2342677 1.0830681 -0.5432116 2.6126726 -4.0183883 3.6463735 4.934695 5.8866425 -0.6273614 -0.22805947 4.568217 8.654818 -2.503449 15.79446 8.565634 3.8996496 -9.3959675 2.850163 5.735899 3.8895297 -8.825425 -5.2452755 -0.8404827 8.463783 -10.488201 -2.0219774 -7.079694 6.693217 -0.24710603 7.4450874 -3.333874 12.090857 -4.095851 5.3285055 -9.16009 -4.6257267 3.5569184 5.612485 7.175928	1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide.
86290031	4.0403175 8.418746 1.1497037 -5.0070505 -2.849683 -5.882675 -7.5914645 -1.0386881 -12.332056 8.26908 16.56065 -6.162288 5.9640565 2.7024627 3.2603118 -2.5170972 6.776812 5.9780893 -12.08539 3.8248317 0.7851247 -0.56387234 2.0324664 -8.287613 -6.226934 4.4772286 2.5412278 12.33879 -4.450714 -5.80302 -0.09927331 -5.6719346 -4.9960985 3.6399002 15.331979 8.203082 1.3752061 7.911833 0.9952492 5.420143 3.2079775 -9.235756 -2.8633912 -1.3814378 -7.1700225 3.5664935 0.3163144 0.81749195 -3.5613964 3.6860697 9.106357 6.677319 6.616429 5.8953013 1.9623502 -4.7786713 -2.9703112 2.5844145 0.5586018 -4.521593 0.9736469 -8.763368 -1.4448614 12.0764265 1.9206953 1.4997684 2.7516508 0.8375137 5.1520467 -12.765221 5.936498 -2.7282662 -3.8314788 0.06048225 -0.67113525 4.0083346 -4.2175627 9.482012 5.5258036 3.365743 -3.0750747 1.5459411 3.189698 12.665618 2.721396 -1.2162181 -4.6631327 -2.2541392 9.788087 -9.065716 2.4052894 1.8590645 8.911283 -2.9558797 -3.3167827 -1.1212076 -1.7997322 0.66589 -0.06349128 3.690394 4.283663 -0.18201138 -5.406783 -0.8185918 -7.478356 6.350793 -1.2141479 1.2461576 4.681534 6.8035264 -4.1278663 0.073522046 -11.962868 -7.1283755 -0.7063178 2.8164124 -10.025423 10.278296 6.9419293 8.884876 14.527841 -0.92076963 6.8654747 0.71848893 11.418569 -19.092306 10.108252 14.058754 -7.1638775 11.420316 8.300135 -8.527852 -5.5832586 2.578413 8.447411 -4.235309 4.175058 -1.3437784 10.643463 5.9322233 -1.1145406 -0.15890273 3.888042 3.8285866 8.092037 -15.185088 -4.3424644 10.019729 -6.553328 -2.0460007 -2.2325945 -2.8509045 -9.938187 2.169059 -1.5208392 1.1122125 -2.1605477 7.684951 13.658956 -4.29074 -9.918307 6.7232075 0.44501293 -3.9924347 10.265133 1.7963581 1.476627 11.3810425 -2.768717 4.412666 -1.2542667 7.3978615 -0.40211427 4.878446 0.46379152 3.5740669 11.186909 1.9046879 -5.54776 -2.4953647 0.16677365 2.506227 -4.927509 -0.90035653 7.592351 1.1244445 -5.057555 -2.4898913 3.674282 5.9256372 2.0876143 9.136294 2.6871521 -1.5427964 4.2006216 7.3995237 8.636679 2.6440308 6.565087 3.39983 1.8925016 2.8936698 1.6345707 -1.2674268 3.9577703 -4.9705353 1.5181825 -7.4509897 3.5422397 -4.335015 -4.1487203 3.832887 9.191291 -9.271002 5.631683 -4.063991 3.8473492 -9.337967 4.5106525 -4.673848 -4.1423235 11.167617 -7.307007 3.1246824 -14.970975 6.926926 -9.674782 -2.475151 -4.098859 5.222776 6.655281 2.1351464 0.11275528 -5.664057 2.871073 -0.10992268 9.180618 -3.877805 -10.2523 -7.7101045 -3.39264 -1.2297343 1.4496306 -1.9304819 -1.6581329 5.384292 -3.511457 1.2696598 -4.4132714 13.363868 9.54485 3.0215662 -1.7090492 1.8149687 5.195815 -6.637875 10.515348 -1.0427946 -9.714575 -6.657143 5.3426523 -4.1710563 -5.471674 -4.7937026 0.71032465 2.5234618 9.818629 -3.9311666 8.566019 -2.2202733 -5.343852 -2.009818 -0.7452582 2.8992076 -4.1227565 13.189584 -0.32231754 3.851527 8.29297 -4.89355 -8.036582 9.029311 -3.3144245 4.0694747 5.7485127 9.652664 1.9654659 -5.9172835 6.025837 8.247151 3.0782318 0.82757485 4.1331377 -1.3788409 4.244054 0.34790775 1.5090389 0.978763 0.12044346 1.079249	(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoic acid is a polyunsaturated fatty acid that is icosanoic acid having unsaturation at positions 2, 5, 8, 11, 14 and 17. It has been found in Daphnia galeata. It has a role as a Daphnia galeata metabolite. It is a polyunsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
42607474	4.3372526 10.669928 1.5644449 -7.5993915 2.6255808 -10.146996 -2.3525817 8.926109 -3.7961102 4.044435 8.355457 -10.507227 1.0071055 -3.5977151 -2.7113006 -4.701509 -1.2386804 5.8159804 -15.543238 2.882231 -9.030986 -6.934834 -2.197609 -14.5895 -5.8874483 7.6095824 0.105376214 9.185551 -8.1318865 -8.562046 0.9641392 -5.0546975 -1.2493292 8.579407 9.579529 7.478152 -4.983534 16.977068 -2.2042744 7.4004064 -4.9808326 -6.074377 -3.1241808 -5.6339135 -13.684298 0.604248 -1.8804159 4.534408 -1.7038091 7.8376713 10.982467 4.528016 5.9474144 7.245492 8.365444 -7.8565507 2.079122 -1.1471553 -1.8806753 -5.956917 -1.9984447 -14.089758 5.6545033 17.28077 3.4647079 1.794309 2.1114078 -2.0305026 5.815562 0.8765025 0.5741489 1.2036341 -9.025499 7.2510815 -3.5164285 1.1342822 -4.8728747 8.072516 1.8708948 5.2646666 -9.034067 -3.6787264 0.39061773 7.72983 2.5580518 -2.1507905 6.36137 7.2566996 15.773884 -7.0841737 1.2273192 5.651959 6.0578055 -0.28617936 -0.92299545 0.7744762 5.4673142 -2.7631235 6.743539 7.8827395 9.151752 6.5905647 -7.1225204 -2.6551769 -10.473179 2.6472645 1.8751681 1.0791752 2.9078553 11.077517 -5.5728374 2.6797488 -10.931017 -1.0505525 3.725747 -0.2674029 -2.5972772 4.1743674 8.271065 9.966845 12.889322 4.257388 -13.588518 -1.4460604 5.508196 -16.813868 12.109571 14.807285 0.9238272 8.414494 14.187174 -5.289199 -7.108665 7.6679635 12.808168 -2.5176473 4.941008 4.376362 19.221884 0.81328344 -7.1723604 0.13629806 -1.0554037 6.893562 17.822227 -19.826641 -5.64584 16.454296 -11.365111 3.334225 6.965322 0.78716004 -11.141577 3.1373587 -6.0396075 6.8408065 11.412802 15.981324 18.69377 -2.57677 -13.714079 1.8605003 -9.598364 -8.88777 9.252067 -2.1661644 13.856797 10.396421 -7.963078 7.7099094 6.4123635 11.904185 1.0998151 -0.6592687 -3.9688978 -1.9364586 21.34071 7.8451633 -12.673896 -15.696554 1.7086214 0.26331353 -8.381526 1.4635482 10.495409 6.669555 -0.93451613 0.18407485 7.1291027 8.992969 4.7820516 16.538273 -0.81994855 -2.6296942 -1.4198266 2.4884682 2.537388 7.5270324 3.1320744 0.24776417 -11.899814 -2.4447103 5.443169 6.459843 3.5514698 -6.727099 1.6419731 0.37743017 1.8828473 4.2034907 -2.8711445 -1.3939611 4.4805775 -8.509157 -0.36724016 1.0610948 -8.688846 -0.34734768 14.8874855 -3.6766772 -5.6521144 5.9048095 -6.886383 7.5612707 -23.169994 0.44007322 -8.118078 2.241562 -8.045641 8.579014 1.2588744 6.392012 -7.833805 -6.878797 1.1877236 0.4824243 15.319327 -0.35004058 -6.4915614 -1.0384843 0.633327 -2.3548768 4.3025975 -4.30504 6.8399787 1.3786093 0.7252528 -3.8716996 -3.3004827 8.194348 8.068698 0.50776166 -1.1456134 1.778434 0.4857554 -1.8553543 7.02458 -13.039382 -6.518578 -2.748399 2.1255682 -8.047753 0.2905049 -6.0957775 8.867728 -1.7251744 2.6906111 -6.648282 9.374011 -6.315847 -5.563227 -1.9124306 3.4310987 0.40557042 6.5012465 14.815145 -5.7959924 -9.677414 7.577597 -3.2647018 -4.3926516 -3.8133674 -4.644575 -2.1580265 12.519271 0.7852767 3.2561865 -1.5693256 8.347598 3.9564307 12.454388 -0.520154 9.941857 -3.1647696 4.480872 -10.204541 2.9267879 0.24899791 6.8998356 8.166423	1-stearoyl-sn-glycero-3-phosphoserine is a 1-acyl-sn-glycerophosphoserine in which the acyl group is specified as stearoyl (octadecanoyl). It derives from an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-sn-glycero-3-phosphoserine(1-).
250402	-0.7767501 2.54636 -0.332868 -1.6050928 -2.561864 -3.9809556 -0.44833958 0.2637202 -0.7893664 -0.18201372 1.8839109 -3.393824 -0.07977307 0.55069685 -0.3620216 -0.06582162 -0.7360878 -0.9333459 -4.7434206 2.0603979 -2.741556 -3.1788657 -0.87891465 -2.5020337 -2.2259977 0.40831634 0.8174532 1.693442 -0.97763556 -1.9481522 0.4642046 -1.5579597 -0.15439402 2.5498006 2.0659292 2.9613059 -0.8537744 1.304969 -0.64996445 2.8572671 -1.5331601 0.5177077 -1.3542485 -0.897045 -1.9681349 0.60676104 0.60295993 0.8708181 -1.1287925 2.4069428 2.5937457 0.97118217 -0.1312502 1.5241218 1.719828 0.7845573 1.2447667 1.6747313 0.08600931 -1.4077876 -0.45362875 -2.9409244 1.9400079 3.0579607 -1.7313241 0.7707672 2.616844 1.1275055 -0.82489246 0.61298895 0.944975 2.97867 -1.9845461 -0.68951595 -1.1056542 -0.81921655 -2.2736094 0.6123258 0.44602394 2.3237276 -2.0856314 -1.2430333 -0.30155265 1.7762353 1.1608487 -2.83678 0.02090323 1.3111725 3.0894556 -0.016594127 -0.68136114 -1.8957356 -0.27825055 1.554327 0.032728985 2.4151297 0.26984173 0.33458656 -2.0624123 0.1667577 1.6103064 -0.6529167 -1.9356099 -2.015455 0.72775614 -1.3982381 -3.0227354 1.9341165 -0.78005534 0.5173138 -0.50658494 -2.7894888 -1.6059592 -0.12634379 0.63944423 -0.5673645 -0.71420276 2.2392159 1.1060534 1.756453 0.037461907 1.0037667 -2.1736345 -0.31605387 0.41933763 -1.4840132 2.8868113 3.4544003 -1.7649205 -0.22972955 2.0608761 1.0876468 -2.8101876 0.80975825 3.0237448 -0.57650954 -0.83883196 0.16153763 4.7608232 -0.10244271 -1.1668626 -0.20843282 -0.8673922 2.086166 3.3628628 -4.3502626 -0.99493843 0.93593794 -0.20164397 0.117399 -0.17262459 -0.5835944 -3.7062085 1.4287574 1.3449687 0.40370518 2.6242402 1.605049 1.789881 -1.2185302 -2.0647237 0.5838027 -0.017168669 -1.7573502 0.24383529 -1.0620481 4.2820687 0.8663901 -0.7889794 0.1143676 -0.91498405 2.7172015 1.1601682 -0.08185126 -1.629703 -0.077640474 4.0639243 3.5331283 -2.2648559 -3.3121185 0.21482557 -1.2629774 -3.4706597 1.3477297 1.7524673 0.77126986 -1.0475622 0.20527989 1.5610205 1.5227801 1.7794152 2.3991625 1.3598604 -1.8689291 0.68656695 0.3624169 2.0476017 0.84418905 -0.008009255 -0.78507376 -0.51039183 1.4054481 0.9081394 1.515458 0.43454254 -0.51933604 1.2030408 0.16597083 1.9064305 0.9244477 2.5223374 -0.60451937 -0.49494755 0.94303817 1.0217888 1.4238012 -2.0315979 -0.082272366 2.0280647 -0.44493914 -0.8250575 0.44994685 -0.63943136 1.7031051 -3.2011085 -0.31119093 -1.4726758 2.1437557 -1.866316 1.9680322 0.8108716 2.066498 -1.5037127 -0.18632208 1.8107548 -1.2575189 0.25138712 -0.29069677 -1.7627068 -1.3649122 -1.0752645 0.5868249 0.38993675 0.12712961 2.2096956 -0.95048535 -1.360356 -0.86183417 -1.7744293 0.014469951 2.6771407 0.8561864 -0.90954685 2.094187 -0.53888375 -0.4330025 1.3742495 -0.72740996 0.3128066 1.4167914 0.37543845 -1.9100044 -0.7059851 0.08108798 -0.39294177 0.9933514 2.3623285 0.030189216 2.150405 -2.252054 1.1239823 -0.58361816 -1.0052165 0.8503223 3.2717233 1.7093819 -0.253857 -1.0605108 -0.7508376 -0.5552875 -1.3626772 0.64723074 0.68365896 1.5157132 2.8132575 -0.69777846 -1.0382197 0.86219007 1.8693123 0.55239326 3.087775 -1.3006343 2.797579 -3.4481075 -1.6402011 -3.3839884 -1.7054011 -0.3691896 2.2544124 0.9172052	2,3-dihydroxybutanoic acid is a hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively. It has a role as a human metabolite.
31072	0.5308245 3.3562968 -0.43243015 -1.1201802 0.029729038 -3.1621706 -3.2348237 2.5232937 -0.585858 2.0121453 4.697433 -4.127377 0.8558389 3.5095212 -0.689818 -1.9791912 1.8222818 0.7443703 -3.6854448 3.4629433 -2.1286366 1.8042094 -3.2362018 -1.5837781 -1.5763025 -1.3711884 -0.30629122 2.221751 -2.137379 -4.1297398 0.22588843 -1.3589154 -0.9498588 2.0737677 1.5997589 0.67784363 2.706426 1.2239333 1.3342165 -0.4864717 -0.04419352 2.3445249 0.024513312 -1.1546295 -3.2211246 -0.3131687 2.0146666 -0.50118154 0.071773544 -0.06995407 3.916839 -1.0633742 0.32231227 1.814923 -0.2145711 -1.971013 -0.25657085 -3.2436135 -2.7477214 -0.82563543 -0.27586973 -1.686791 1.021091 3.2465963 -1.1313169 1.4069387 -1.181816 -0.19808426 1.2341816 1.1012796 -0.58658105 0.08278775 -2.6482108 0.66536045 -1.5493495 0.36584884 -3.6387956 2.3670275 2.191619 2.470779 -0.42929637 -1.131574 0.012809783 3.4456682 -0.5168322 -0.14871716 2.3162436 1.496856 4.3913956 -3.4565518 -1.2313437 -0.7147512 1.744582 1.303224 -1.3644786 1.6048983 1.0713253 -1.0994359 0.63371766 0.50448686 -0.80712533 -0.57966304 -2.1299317 0.9044141 -0.93900734 -0.035822377 3.1394887 -2.512547 -2.4681518 5.9552608 0.34574324 -1.9329268 -3.3028412 -1.7348135 2.0777292 0.20654696 0.80292684 1.737567 2.0059566 1.694106 1.4333456 -1.5523858 -1.5582571 0.08933826 2.0845523 -2.9691494 4.7650256 2.7359676 2.717367 4.3462877 2.79036 -0.085503 -4.8599944 3.7714531 4.778416 0.6176405 1.4611995 1.3397845 3.6327565 4.1598167 0.07624188 1.1300718 0.95102406 0.36378774 5.1901846 -2.2140362 -2.066145 4.681936 -1.7823324 1.8521397 2.9300034 -0.46572232 -4.699662 0.20141034 -1.0539553 0.06658398 1.8887483 3.0297751 4.353187 -3.203374 -3.4833374 -1.4055386 -6.145872 -1.1907668 1.020006 -4.4068484 7.7124724 3.6724744 -3.7869332 0.7824888 1.5989298 -0.2696854 3.5388803 0.9528687 1.3042797 -1.3461931 3.2578404 1.7672948 -1.4209625 0.5525016 2.2946548 0.006372541 -1.157567 -0.498809 3.0033135 -1.8237917 -2.9721096 1.3777626 -1.4754282 -0.48267117 5.1747837 -0.10885014 0.22184713 -1.2329503 0.087456286 -0.029364556 0.7773725 -0.44877106 0.35610253 1.0551937 1.4730633 -2.005167 0.17074405 1.3626965 0.5630535 1.5786866 2.6861491 -1.7907116 2.317904 2.8310573 -0.041356355 1.0374372 2.339062 2.429391 1.7453175 2.6396775 -0.75768006 1.6415951 0.14170128 -0.048255846 1.398125 -4.79329 -2.9308612 -0.8810724 -5.144482 0.92897445 -0.36812097 -1.0406122 -0.447823 -2.1088593 2.1884341 2.9818552 -0.73052377 -0.5675363 -0.74757695 0.20173581 0.5907837 0.5415014 -0.8497374 -0.22238468 2.2350392 -2.8547645 -2.0450225 -0.8362011 -0.98091495 -1.3410537 2.4488425 -0.12688853 -3.1972163 0.41507933 3.264917 2.668974 3.7478673 -1.359606 -0.8622447 0.8398498 -0.10154631 -2.1611633 -0.99283373 -1.8983428 -0.02848427 -0.21059817 -3.989312 -0.97943044 -1.3648468 -0.42425287 -0.59153265 0.79162264 1.4719226 1.52206 1.209188 -1.6859175 2.2827513 2.6643677 4.4462667 -1.1315615 1.2044251 0.015734464 -1.3145735 -0.85729635 -1.5206765 -1.5835047 -3.4663806 1.9087201 1.9667057 -0.18881649 1.190684 -2.315437 0.13254851 1.0296973 2.476331 -0.088024706 4.554235 -3.0859754 1.416249 -3.1710427 -1.1691426 0.7038268 0.42207813 1.2809303	Carbimazole is a member of the class of imidazoles that is methimazole in which the nitrogen bearing a hydrogen is converted into its ethoxycarbonyl derivative. A prodrug for methimazol, carbimazole is used for the treatment of hyperthyroidism. It has a role as a prodrug and an antithyroid drug. It is a carbamate ester and a member of 1,3-dihydroimidazole-2-thiones.
11306390	-3.661268 7.8985376 -3.4386292 -5.5270324 1.4815048 -11.927171 -11.052663 4.7249484 -6.761759 3.5514746 6.5095453 -9.36885 0.014096018 8.680598 2.4200392 -5.1074553 4.2419744 0.26391506 -11.250042 8.160579 -10.610075 -4.502754 -1.4328357 -10.246596 -0.24542521 -0.52298325 1.7049143 6.9793215 -2.2181015 -8.318064 -2.3126335 -3.423161 3.8953211 7.314985 -0.40932935 6.6636515 6.7204423 2.8990679 -1.5057468 1.1109834 -4.8642774 2.9976313 4.0460863 -6.0949545 -7.610192 -5.096194 9.861695 -4.856918 -0.099339336 3.973684 10.465516 1.3954133 5.610281 4.8168035 -4.1411796 -0.5211426 -1.0825397 -7.2292075 -6.6349053 -2.0777113 0.24746381 0.059252873 0.74077475 2.5498772 -2.8251848 4.4476132 1.0696614 1.628061 -2.5013137 5.6763496 -1.0251513 6.2388673 -4.951235 -0.96604747 -4.435509 -4.0221553 -5.7761784 8.923709 10.439965 11.751382 2.931564 -6.426498 -0.0020248778 3.338285 0.5441843 -3.6868432 2.8270936 -1.0597298 14.558602 -4.5819745 -5.592479 -10.367782 0.015266925 1.9717878 -0.23983976 4.0027523 0.7312492 -0.4414302 -10.9853115 2.0456367 -2.0516453 -6.139126 -7.5797114 -3.731854 4.9430795 1.5344174 -0.33578977 -4.7822747 -1.2222837 6.821601 -5.7141075 -6.7650127 -7.750827 -4.3220415 7.75202 -6.7953186 4.557041 5.1620708 1.6055601 9.191839 3.953224 -5.203831 -8.3185835 -0.7974045 12.244001 -10.6950245 11.864993 11.041579 0.94330853 3.0181005 12.227893 -0.14166583 -13.871559 5.21776 13.405575 4.491086 -3.2535353 -6.996967 4.694779 6.6887975 -3.1995008 0.47786245 0.7310419 7.2218623 16.179855 -12.453638 -4.1710086 4.190727 -9.867496 2.2556057 13.816311 -10.611252 -16.989376 3.7560833 -4.7620745 -3.0659664 8.274039 2.226432 3.5960078 -12.867629 -4.6389303 -1.9123683 -9.100951 -4.4095073 6.354044 -7.7496076 19.167515 3.5919592 -5.382319 -3.6963224 -2.8851137 -1.9081903 14.336296 -0.12782119 7.268082 -8.579567 9.510225 3.5512214 -10.837103 -0.9007677 13.934128 0.8445003 -7.8864126 -3.047266 9.614116 0.052733056 -12.479802 7.2951922 -1.4483132 3.617906 15.682473 -1.6772149 -0.16529739 -5.5960746 -6.457071 -4.6216116 5.502813 0.88359594 -1.1075736 0.9936739 3.0026894 -13.561121 1.5151299 3.9742246 -1.4091775 2.6929212 2.2199206 -3.9604795 8.950583 5.090251 0.4655032 11.331604 4.9391875 4.865666 9.811368 4.290083 -7.190804 2.8121622 -4.367464 -3.6222532 6.2145243 -12.5163765 -10.590515 -4.638883 -13.451351 0.8225706 8.2481785 -3.4197571 -0.32110214 -3.8911164 3.895688 14.583327 2.5929043 -5.544174 -1.1826688 1.8353969 -2.2222211 2.5397563 1.7629806 -1.0748016 2.142913 -8.166324 -8.182506 3.6272452 -0.2573533 -6.1525855 7.1331263 0.8684784 -10.030283 1.362484 7.9116707 11.918547 7.1584554 -1.889989 -8.319793 0.06213451 9.134677 -5.40618 2.6327176 -11.608523 -1.6868736 -6.121166 -10.125165 6.190241 -10.641784 -2.913718 -2.2848809 2.9738069 3.092559 4.3710713 3.7528124 -3.0819407 3.4034395 13.919617 17.917116 -7.298904 2.7225475 8.03527 -3.0776174 -3.3643897 -12.560442 -6.435309 -6.171674 11.667197 7.094896 -3.040773 4.6635537 -0.51735026 6.5941534 -1.5033916 6.4649844 0.4952206 12.94025 -5.7395873 3.8236284 -10.865433 3.1429598 3.350697 2.5858915 7.8786287	Compound E is an L-alanine derivative that is the amide obtained by formal condensation of the carboxy group of N-[(3,5-difluorophenyl)acetyl]-L-alanine with the amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one. An inhibitor of memapsin 2 (gamma-secretase). It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a 1,4-benzodiazepinone, a L-alanine derivative and a difluorobenzene.
23712	0.3625452 5.254493 -1.7889109 -4.9805803 1.969171 0.091231905 -6.0725126 1.8105386 -3.1212373 2.08185 7.2970357 -5.766994 1.0048802 4.797531 0.9629383 -3.7519066 -0.7599662 -1.0249497 -8.096632 2.515452 -4.9469 -2.9364507 -1.0483333 -3.5966055 -4.397059 1.0922557 0.5689784 4.440741 -0.41089916 -3.1811306 2.2387273 -1.1773688 -0.07749125 7.043535 4.18897 4.6450243 0.4563366 2.4041386 2.4652426 -1.7382355 0.053462915 -1.3785397 -3.3989675 -2.391877 -3.0850835 -2.1692328 3.871082 -2.0012457 1.2921568 5.976372 3.2548954 1.601541 4.1380353 3.705548 2.9574673 0.40384966 0.77486205 -0.03621822 -4.276663 -1.6533053 0.8572792 -2.6281 3.3816624 4.111908 -0.44232175 -1.3268862 2.3660104 2.5121427 -1.9640024 1.8119955 -0.43442333 -0.44445902 -6.5190415 -1.1406832 -2.4383168 2.878584 -1.5188221 3.455276 3.888406 3.496059 -1.9211619 -1.1310389 0.87792814 2.87299 -0.15457147 -0.6399502 -1.1694741 0.61234224 6.087077 -2.1181734 -2.437082 -1.9675156 0.16594224 0.43810835 1.0099666 3.1299462 -0.7477559 2.0916886 -0.06913556 2.9652283 0.86812925 -1.7993898 -3.8290882 -0.2115775 -0.18383439 -0.45593017 0.095093966 1.492914 -1.2496512 3.953335 -5.2874637 -3.6472237 -5.6390038 -3.491972 3.4975 -2.1567156 1.6297996 5.0845222 1.0036005 5.517403 5.1431756 -2.2551973 -4.3057117 -0.5089538 6.1611466 -3.2728198 9.7748995 2.8726268 -1.6983588 3.6485064 5.185604 -1.3619204 -7.4623966 4.992576 4.6396904 0.32340562 -1.0146271 -1.102933 6.7330713 3.1418085 -2.3505387 -3.5656748 -3.0456986 3.3459315 1.3972354 -5.4607987 -3.8266425 4.227747 -7.2747626 0.012883797 2.4020467 -0.093507156 -7.484743 2.288129 -0.6373198 -2.989691 3.5247998 1.7680954 1.9107481 -4.7190413 -1.212786 -1.9283189 -6.651555 -3.3082469 3.6929498 -2.3550034 5.086676 4.477675 -1.7697465 -0.4772908 -0.31235868 -0.33476228 3.2748325 -0.83653754 0.14809638 -2.1434736 3.5338554 1.7414665 -2.5497527 -3.2174459 1.276747 -0.026520666 0.8318187 1.2059062 4.3358545 0.82233757 -1.4972457 3.3666058 0.84220076 0.5960402 4.685989 1.1474884 -3.0353808 -1.7323115 0.48679525 -1.733476 -1.6389133 -1.7478924 2.030042 -1.2291784 3.217313 -4.103523 2.034619 3.8322675 -1.8790567 1.6458579 -1.156887 0.22376639 4.715727 0.1797339 -2.9289386 4.046657 5.0367045 3.6499994 1.91276 4.70636 -0.2030291 1.4331325 -3.030065 0.531941 1.1667228 -8.586406 -4.549688 0.8357587 -5.665396 1.1360892 3.4146717 -6.050106 1.9702641 0.04809007 -2.511409 2.1991472 0.039010324 -4.478254 2.1383224 3.1559465 3.8164206 -0.2904911 2.4583578 2.0196497 0.5723593 -2.2122455 1.5077914 -1.5749767 0.30622068 1.4040021 3.2748692 -0.43415692 -1.3874215 0.90941757 1.9050875 1.3441156 5.095475 0.86634445 -3.0869243 -1.9793283 3.0660822 -0.68724257 0.43558782 -3.0855966 1.1863651 -0.19144687 -4.7567706 3.3489954 -0.54066837 2.140952 -0.7481949 2.0423315 4.146842 2.8510518 0.81767786 -1.6116753 2.3456595 1.6810598 7.1063714 -4.787879 4.0812006 1.0420249 2.986311 0.175399 -2.7458472 -2.0404823 1.7379671 4.9707828 4.820717 1.7209398 1.4542403 -1.4059914 1.0070326 -3.787576 2.2797148 1.1627474 2.2469864 -5.1979084 0.4968102 -3.650966 -0.12792233 4.1177006 -3.151222 -0.035721585	N-(butan-2-yl)-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine is a diamino-1,3,5-triazine that is N-(butan-2-yl)-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine.
167583	0.08022112 0.020544503 -0.31295228 0.52668804 -0.7920216 0.22581205 0.3280933 -0.23684147 -0.30102748 0.9132564 0.2858253 -0.2364207 0.5920241 0.0136908665 0.27029383 -0.19195175 0.21224424 -0.37188795 -0.5672648 0.4132567 -0.45156765 -0.030994456 -0.3545087 -0.059854288 -0.7920056 0.3568221 -0.38970113 0.4235388 0.08230142 -0.7185061 -0.67302275 0.21119896 0.06144132 0.7280338 0.47515398 -0.29193947 0.16670415 0.110541135 0.4778935 0.23293103 -0.25653684 -0.35377806 0.42575443 -0.0058430755 -0.31524003 0.033752944 0.4259756 -0.69219613 -0.8892868 -0.5489084 0.92143476 -0.078651115 0.28550234 0.20007642 0.5425155 0.97152317 -0.370652 0.09917305 0.014390692 -0.266244 0.440874 -0.4455246 0.08009637 0.95830935 -0.0978595 0.36736655 0.17565337 0.02446809 0.14518933 -0.0747435 0.099273674 0.46101153 -0.85033596 -0.10802238 -0.36814436 0.0553298 0.07509044 0.13383347 0.30275247 0.075525194 -0.012492793 0.036964536 0.2651747 0.65426457 -0.08317633 -0.25277352 0.3459189 0.14463495 0.6462194 0.046761397 0.011716653 -0.5595948 0.051375315 -0.0051163924 -0.4374584 0.22488604 0.69273 -0.5077643 0.012500748 0.34774062 0.80060107 -0.016902126 -0.033349935 0.14344633 -0.04139895 -0.02874401 0.1968469 0.48254907 -0.080997854 0.9422977 -0.2691849 0.51346034 -0.37168348 -0.44364643 -0.40770856 0.61680573 -0.3010934 -0.18731 0.23646384 0.20826405 -0.268552 -0.40437976 -0.2942497 -0.15638033 -0.2591331 -0.21515125 0.2969198 0.38974133 0.14241801 0.6185018 0.2899235 -0.6653368 -0.5321807 0.1452041 0.24792536 -0.22095662 0.22320262 -0.14021653 0.33393836 -0.49416304 -0.095686674 0.7767303 0.5896607 0.23545836 0.41239437 -0.48349535 -0.584512 0.54787326 -0.06832599 -0.112642474 -0.3414665 -0.6498171 0.038960315 0.38963497 0.09176549 0.3112713 0.096586674 0.5044954 -0.2852949 0.16114071 0.4605673 0.059039492 -0.4001786 0.58439696 -0.52436614 -0.33783165 0.7728729 0.48159608 -0.14643925 -0.10241701 -0.013557557 -0.003311213 0.08779183 0.21917719 0.4325891 -0.40168837 0.70233285 -0.10665675 -0.093835406 0.14183544 -0.08936969 0.280047 0.09344019 -0.32853633 -0.0011363067 0.30748826 -0.9340995 0.3007716 0.31499767 -0.19070901 0.76161516 0.46502692 0.23238724 -0.3307441 0.59005755 0.2776884 0.71206003 -0.13047671 0.41029307 0.06377137 0.016449591 0.06697679 0.5905766 0.1435689 0.15274903 -0.55188805 0.057839833 -0.3926148 0.10348798 0.12074192 0.10403882 0.6680819 0.5637521 0.262002 1.028358 0.5049324 -0.52719754 0.73718697 0.4203463 0.6914785 0.42206737 -0.8394729 0.11284859 -0.056736507 -0.76860875 -0.43485373 -0.25143874 -0.2870125 0.37714043 0.3603951 0.69248563 0.89664185 0.22215976 0.035949476 0.2862069 0.3668301 -0.39704594 0.17875294 -0.13051711 -0.406707 0.2110228 -0.26481116 -0.128734 0.37168792 -0.7053177 -0.28649077 0.25908354 -0.31373325 -0.78449374 -0.28043896 0.030099824 0.24249613 0.9366522 0.7988604 0.0006545512 0.35110372 -0.03970252 -0.21477821 0.014722981 0.04508935 -0.11787762 0.38186055 -0.42428455 -0.39660254 0.07693569 -0.528393 0.4787287 -0.16685803 0.5582247 -0.22114554 -0.54240435 0.28478667 0.0053177252 0.3179979 0.5161377 -0.62018806 -0.08843976 0.615831 -0.11764737 -0.526092 -0.25403467 -0.32338423 -0.81988364 -0.075819954 0.49336454 -0.2157569 -0.51694095 0.112752244 -0.15436953 0.67567205 0.64704454 -0.22785096 0.19982597 -0.2203956 0.13689235 -0.18053463 0.02822084 0.96565974 0.8621876 -0.2903926	Deuterium atom is the stable isotope of hydrogen with relative atomic mass 2.014102 and a natural abundance of 0.0115 atom percent (from Greek deltaepsilonupsilontauepsilonrhoomicronnu, second). It contains a deuteron.
10028772	-0.8104031 6.7346916 -2.127499 -4.262177 -4.9874763 -12.866726 -2.8207488 1.8878193 6.3448706 2.2081492 4.798096 -8.654441 -2.2187383 13.414987 4.8899474 -3.3033745 10.033115 -2.0716586 -19.96666 6.3459415 -2.454651 -12.000818 -5.803792 -7.4838557 -5.7520866 -0.9553909 1.6233493 13.299278 -2.0230198 -4.038144 1.0199279 -2.363573 5.6157093 8.769882 11.179885 5.6094303 -1.3966005 6.9704523 2.2324805 -0.6610596 -3.8052614 2.1963947 -0.70271635 -7.5221076 -2.669781 -2.3572426 3.8938081 -0.5586148 0.6188508 13.150421 8.3447 -3.3232899 7.9390473 7.596015 7.750704 2.8083863 -5.778053 -0.32621622 -3.6632414 -2.7269747 2.1151369 -7.655119 -2.2515194 8.574309 -5.511082 0.4191843 4.776637 4.766097 2.4235444 0.35646778 3.9405475 2.02753 -7.959382 0.8838503 -1.5633416 -6.181721 -13.8759365 13.665153 6.8967037 7.189955 -6.790142 -7.888763 -2.2137063 4.7377286 3.6299236 -3.2843263 1.903235 -1.4711467 11.007352 -4.481724 -3.1736224 -0.8509731 1.8671781 1.7199697 -1.585533 1.1601199 6.8603263 2.812846 -0.70616573 -3.2530403 5.1754327 -8.975522 -13.771196 -4.7490363 4.0379925 5.0573907 -1.6248493 -3.9540951 2.48955 1.5053046 -5.613569 1.7751968 -2.7016702 -1.9213122 7.920181 -7.159222 -2.1944854 2.682252 8.082892 10.023741 9.000505 1.692349 -4.6532855 -3.4782882 6.981321 -16.441523 14.035005 6.9348903 -8.952486 8.266461 4.384844 2.1809547 -13.095576 7.9870462 20.198732 4.741966 2.5636442 0.42845735 15.536655 13.367173 -7.4400096 -2.2335382 -2.4837885 6.3703637 14.014538 -14.024305 -5.6990085 6.928665 -11.951575 2.003112 5.7640834 -0.15961653 -17.507486 4.1477036 -0.5841315 3.209658 14.534949 7.2557507 11.928611 -8.35172 -16.532875 3.8720496 -3.9567173 -6.070295 6.036877 -5.233421 19.212011 11.090902 -8.251072 -2.2203457 3.901762 8.849166 6.585763 0.25043234 -3.8571563 -0.6252347 10.836304 10.024294 -5.0608454 0.21748967 -0.86019105 -0.612876 -12.891894 -2.8947308 4.6937804 -3.0624313 -4.2353983 0.50455636 3.3217952 2.4791293 6.4737663 7.4912305 4.17032 1.8790897 -2.608833 1.7206056 5.959692 -1.64326 1.0571234 0.7434408 -1.1390156 -3.7029274 5.4268913 10.225535 0.696921 -0.1023061 1.0163558 -0.72770244 4.8362293 5.8104053 -1.0822811 3.64018 -1.914202 -5.668431 2.5298707 2.6240368 -0.08605825 0.876024 4.809128 -2.1467583 0.30650908 -2.4305227 -6.9923153 6.06017 -9.028686 -4.804217 0.14419349 0.2536443 3.0068042 -1.5934385 4.4560223 6.1625795 1.0139916 -3.1010268 0.3491133 2.8768978 5.0832734 -1.8139642 -5.900667 -5.5699344 -2.8920407 -4.213099 -6.020084 -1.550858 3.0070612 -1.053112 3.9813204 -0.92143315 -3.7581065 -0.45569164 4.4928336 4.201774 -1.0465579 2.4121642 1.165156 1.9199343 4.9966097 -10.7984705 -1.531935 -2.69345 -3.2884645 -9.597916 -1.6343464 2.9234903 -3.8308125 1.5022025 3.7615018 2.704681 5.29961 1.0293716 0.57787144 -1.3469422 5.047769 9.316306 11.313081 5.326109 0.78342766 0.5670734 3.1901991 -0.18373442 -12.1745615 -1.7106606 -5.778915 3.715085 8.834424 -7.0494432 -1.1441617 -2.3711653 11.737255 2.547041 6.691232 -0.89286673 14.278608 -1.894371 1.8770062 -11.94776 1.8891709 -3.0303202 5.5832424 6.340892	Mycophenolic acid O-acyl-glucuronide is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of mycophenolic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It is a beta-D-glucosiduronic acid, a gamma-lactone, a member of phenols and a carboxylic ester. It derives from a mycophenolic acid and a beta-D-glucuronic acid. It is a conjugate acid of a mycophenolic acid O-acyl-glucuronide(1-).
82143	-1.944581 5.378279 -2.686568 -2.628976 1.3108597 -5.406806 -8.040902 3.5502362 -4.0587587 2.360385 5.3818893 -6.4841495 0.24837011 9.608222 3.6909473 -3.4355493 2.7502685 1.4982449 -7.77132 3.6581142 -4.4801455 0.63197434 0.37034318 -4.9139442 -0.07233322 -1.3567926 -1.7699088 5.4150567 -1.7355626 -4.0377107 -1.4371383 -0.5292747 3.1236873 2.5857148 -0.92712665 3.0058844 3.5422757 0.56277746 0.328066 -0.70131546 -1.2343826 3.4826424 1.011424 -3.263542 -2.510137 -1.7585814 8.159914 -4.187407 0.63903236 0.9744607 5.2143703 -0.34747744 2.5251334 2.8296971 -3.4773812 -1.6212752 -3.2664418 -5.3807535 -6.48942 -0.12034735 -0.12719974 0.6216213 -0.9690358 1.2602795 -1.839091 0.664157 -2.448409 1.3327535 -2.1803076 2.5900588 -0.5218773 1.7029855 -2.3635 0.30584335 -1.6917186 -0.3415276 -3.2775795 5.8135524 5.6013474 6.672537 3.1977282 -3.094386 1.4184878 0.4069634 -3.6421132 0.030968651 1.7103751 -2.4717202 5.827709 -2.949594 -2.6687589 -7.631334 0.43889767 -0.06268756 0.96013284 2.496127 -1.5014058 0.19401935 -5.601203 1.2369387 -4.2339716 -4.2180743 -4.4561696 -1.5282788 2.8133028 0.69232947 2.1831653 -3.977329 0.6773884 1.1556537 -1.469043 -3.678722 -5.0130515 -3.6783433 7.5301366 -4.5994616 3.7894232 1.6229687 1.633013 5.4301023 1.8055382 -2.055407 -5.087177 0.009752434 8.332586 -5.044941 5.047709 5.4847584 0.38202018 1.052582 4.5894203 0.51664066 -7.367761 0.37411255 6.839171 3.284463 -2.3793278 -5.766307 -0.9597293 5.1327715 -2.579419 -0.92693365 -0.62393236 4.68844 8.513947 -3.1489835 -1.7702154 1.2063217 -6.204088 1.2702006 9.939046 -5.1586666 -12.887796 1.8220655 -2.6532273 -1.4165043 1.4006475 0.18810815 0.69914055 -8.351786 0.05371005 -1.2734158 -5.6781726 -2.4198906 4.929107 -3.4488351 8.961366 3.0041833 -1.6520364 -3.3445354 -0.99230593 -3.258106 7.329588 -0.48723865 4.416188 -3.7943506 2.6031313 -0.9501371 -4.622944 0.9596894 8.333455 -0.9146922 -3.2760556 -2.027132 4.7851834 -1.1426773 -6.98603 4.0230494 -3.0024211 -0.015529193 9.130714 -4.010496 -2.0099177 -3.2222784 -4.4538903 -2.533716 1.2161468 -1.6299263 -1.6789964 -0.8320371 4.3898106 -8.849092 0.63463056 1.3540301 0.3321362 3.0922208 0.68886626 -2.8524668 7.905443 2.1364386 -0.9550206 7.8845797 2.536691 5.1517677 5.016359 3.111384 -1.282305 3.5418074 -3.3227928 -3.028075 3.2103548 -11.972312 -5.610893 -5.590534 -7.049737 1.5093185 7.4110165 -4.7753396 2.0681725 -3.6882143 1.2548834 8.180917 2.6405416 -2.838274 -2.4423847 -0.23086351 -2.1698747 0.9053384 2.8152592 -0.18278627 0.854625 -7.251066 -4.726741 -0.17690942 -0.77001345 -1.5140673 3.9860976 1.1179447 -4.68639 2.490841 2.3591805 5.6084 5.7625923 -1.6300236 -4.970888 0.8273296 3.6696806 -3.1369584 0.8105763 -7.930528 -0.86447805 -2.5965436 -7.531703 4.9357014 -6.985284 0.18227887 -4.34461 1.2335894 0.4355447 5.587575 3.2765958 -2.3293767 2.306007 8.375956 10.2141905 -4.3369937 4.2104106 4.990136 -1.1332695 -1.7380044 -5.7911534 -6.7553916 -4.4525485 7.0748854 2.0883307 -1.4542801 4.7657347 -1.3630902 2.967826 -1.9897215 0.7772944 1.3587728 6.1752877 -3.8471558 2.314884 -3.1569848 0.5208584 2.5856104 -0.085603826 2.549176	Cryptolepine is an organic heterotetracyclic compound that is 5H-indolo[3,2-b]quinoline in which the hydrogen at position N-5 is replaced by a methyl group. It has a role as an antimalarial, an antineoplastic agent, a plant metabolite, an anti-inflammatory agent and a cysteine protease inhibitor. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound and an indole alkaloid.
12816585	3.1736314 5.135401 0.5622519 -3.1681604 -2.734284 -5.24511 -3.1567402 2.482652 -3.034934 7.2101345 5.160612 -4.9856367 0.7857027 4.5398045 -0.41340053 -1.6592622 8.891788 2.8621936 -12.03254 3.231415 -4.3254356 -6.638214 -0.4344969 -10.102863 -6.3773923 4.6218834 2.2961721 12.973263 -3.345606 -4.7020197 0.047463983 -3.4596417 0.26219553 8.439926 9.7890215 4.387219 -1.4571571 9.024764 -2.8096642 4.4165063 -2.1455166 -3.7718525 2.9116561 -2.057597 -7.3508434 -1.2591972 1.0105876 1.1739459 -0.07355131 6.5523667 6.390899 1.2663909 7.195225 3.4705224 3.1736097 0.5607587 1.2016331 -0.81238145 -0.7964997 -4.1876197 1.2300909 -9.066096 -0.0072728693 12.10746 3.0195904 -3.6842773 1.7442888 2.2422829 4.32185 -4.9403834 0.06309226 2.404438 -6.296323 4.019124 1.5122842 -1.0814477 -5.0996485 8.852745 2.8737478 1.4115124 -5.18235 -2.2651854 1.3739686 7.0201373 3.2794871 -1.9209218 1.9118655 0.07578692 10.920652 -6.748461 1.628731 3.872513 5.47005 0.1499881 -1.2523282 1.7547653 1.1878225 1.2441868 3.565127 1.8427489 3.8496833 -0.19619858 -5.0906653 -1.5732278 -2.3679838 5.3860984 -1.6202624 0.80149 2.684386 10.315461 -6.5687056 0.116604164 -7.569638 -4.193332 1.7175708 -1.3273214 -2.4229276 3.8958673 5.113243 6.4604187 8.5857725 2.0920947 -3.4158573 -2.0621188 4.8660803 -14.481531 8.8891535 8.265055 -2.79206 9.572018 8.450915 -4.5447593 -7.103242 4.701767 8.943559 0.18506235 4.515446 5.135684 10.71446 4.9910703 -5.9673114 0.12177949 -0.2249169 5.8203716 9.551627 -11.848832 -5.7445774 9.420515 -7.8130183 2.5719576 1.7770233 -1.6642251 -9.35392 4.065676 -3.8652275 2.1062422 5.0835853 8.362379 13.305628 -4.4761696 -11.32862 3.6178367 -5.3799915 -6.2403173 2.1528568 -0.19954804 9.560872 10.310227 -6.782077 3.0437973 3.0517178 9.890705 0.114531055 2.1873376 -0.6228165 -1.8076353 10.326345 7.4918146 -7.3364105 -3.7855844 2.9458158 -0.19168812 -6.9108763 1.4175413 5.872639 0.4870886 -3.0548756 -0.26478216 3.7794425 5.7242804 2.7805195 9.467678 1.7254212 -1.589383 2.130103 5.5339947 4.3368173 2.5660582 3.764067 3.3861752 -2.3101509 -1.5751755 3.9756145 3.8165581 1.1077732 -2.818867 0.029557731 -2.0666988 1.1536427 0.5589057 0.23645091 1.4090899 3.8273773 -7.373665 2.1294062 1.3297418 -4.026445 -3.1168685 4.504113 -2.1593182 0.49366924 2.5550733 -4.340803 5.3065057 -13.270599 -1.1903222 -5.4744244 1.9968379 -3.4192073 1.9727229 3.9581363 2.086582 -1.153007 -3.5839689 -0.4662411 1.5350268 9.163137 -1.039322 -5.050148 -4.6591544 -1.767954 -1.4633696 0.54650223 -2.19812 2.5306265 2.7476351 1.2465441 -1.1014425 -3.686208 3.1656044 6.627324 2.8357959 -1.7197471 2.6355681 1.592421 -1.621506 7.0255013 -6.636514 -6.6746845 -2.5911317 -0.021837637 -3.9168386 -3.3307967 -3.4752347 2.214929 -0.589599 4.230517 -4.5667715 7.4734874 -1.617945 -3.8016028 -2.289097 1.8865435 3.1319268 3.592692 6.8530097 -3.6784532 -2.799883 4.0898395 -4.467676 -9.63428 0.03317381 -5.8070908 -0.52401876 6.4534945 0.14416465 -1.010309 -3.7514217 8.57143 5.487302 5.832279 0.21687521 10.666668 -1.3058761 1.4599532 -8.868713 4.6382117 1.1945206 4.47756 5.676972	(11S,16S)-misoprostol is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16S-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is an enantiomer of an (11R,16R)-misoprostol.
91845471	-4.956356 8.111125 5.012676 -1.4075849 0.6082785 -25.615892 3.3619864 -0.65539545 15.083271 6.551408 0.10824731 -6.486123 -11.610265 6.092765 6.2101192 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366785 -15.047812 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963483 -8.537881 3.5201426 -3.166449 4.099533 11.654037 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.83428746 -13.337427 6.024906 -2.0362947 1.4981011 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.357178 9.783368 -4.093353 13.600583 3.2138393 20.038912 -0.41594732 -4.7517495 13.490626 -4.584091 -3.7552876 6.6704764 -9.2943125 2.68509 6.658256 -8.997617 0.8906677 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957154 4.747697 -0.79038644 -8.881933 -22.732826 13.487684 -0.31028906 2.8236701 -13.293354 -9.887863 -8.037347 4.2487574 7.9410944 -3.8129115 11.709257 3.6441555 11.226465 -3.7008882 -1.9309232 0.49266824 -0.3122953 6.442786 -2.9663703 -5.651946 11.8098545 3.638749 -0.53201485 -4.7816215 12.958442 -0.9578761 -18.37681 -1.1677315 11.124529 4.427537 -3.0391154 1.9244184 2.431238 7.6521544 -10.370843 7.615937 3.9392736 -2.3972685 18.635489 -12.817228 -5.1573186 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729334 -24.354027 21.824532 11.18357 -15.60464 11.257682 0.5457123 7.1940475 -17.730225 22.747013 26.900908 5.0258827 5.823395 -4.6629076 22.806747 17.912113 -10.264707 -0.66713965 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.33724 -13.343933 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.627548 -5.8007345 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.67499 -15.675987 0.27128237 10.221562 14.771435 11.504003 -2.3691034 -4.4036617 -0.15077205 18.951862 18.426798 -4.70821 -3.593734 -13.192572 2.7359288 -12.779517 1.0429627 1.383408 -4.340349 3.0244102 -10.050365 5.0189414 -0.65269923 9.544186 6.7722225 3.7283998 8.288073 0.8703673 9.529584 3.0175488 1.7790236 3.1550963 3.242601 0.31477755 -2.7119968 6.910839 17.615334 6.1063523 -1.4076207 -1.606561 0.8984368 -0.24386132 10.032388 2.6191208 -3.2796803 -8.916222 -4.641253 -6.219873 11.32622 -3.8611224 -0.1729182 6.8063073 -7.090293 -2.480309 0.62697 -2.4734063 13.039025 -5.8961697 -11.714988 -12.208286 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40473992 -4.2765675 10.449598 2.8601084 2.405508 -8.785032 -4.2295365 -2.2563262 5.117707 4.6394486 -8.071117 7.3378763 7.558364 10.061698 0.7078283 -18.551647 -7.8686614 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.5175898 0.63512284 2.4410276 2.2608433 19.47732 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350577 -2.4357896 3.9907255 0.6903733 13.142957 -12.096896 -7.1040807 -4.1059227 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.48164 -21.035412 -3.535273 -4.2553444 11.556312 5.5166593	Beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-D-Galp is an amino trisaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->4) and (1->2) glycosidic linkages. It is an amino trisaccharide and a member of acetamides.
3017826	2.4055243 3.0365763 1.1873059 -4.9234385 0.10115522 -2.9117405 -2.9887571 3.0938437 -3.887237 2.299177 4.233083 -5.7304616 1.7873012 -1.3524024 -1.7149045 -3.1055202 -0.5493896 2.1069658 -6.0704637 -0.4328261 -4.074241 -1.9369895 0.5909014 -7.0677023 -2.2909708 2.566913 0.086102545 6.1327596 -4.238148 -4.3340254 0.94548726 -4.067257 -2.6181853 3.9449134 4.835937 3.1621 -3.0640814 7.348198 -0.8663373 4.326428 -1.2870713 -4.080505 -0.78958297 -3.0059838 -6.163312 -0.8274968 -1.219 2.7219782 0.36687323 5.0044703 4.629314 1.9945593 2.9236736 4.0446506 2.3650966 -3.5531664 1.8257309 -1.2174183 -0.69200194 -1.9880431 -1.7069339 -7.4428067 1.5887891 9.026751 2.7895558 1.057007 1.1556962 -0.90029526 2.8032436 -0.11383504 -1.0327959 -0.44446763 -4.6461287 2.432651 -1.5997155 -0.18703689 -2.0221074 4.667321 1.1135243 1.9088916 -3.8378515 0.16784862 -0.40994132 5.1210012 1.9051002 -0.8283864 2.488028 2.0069466 8.975598 -3.844552 1.517728 3.6090732 2.387859 -0.4568936 0.48143357 1.3262802 1.7111186 0.7515057 3.3223863 3.6545477 2.671573 1.79027 -2.7647243 -0.36704051 -5.8687773 2.6013505 0.77111554 0.19280457 0.19136831 5.7118864 -2.3968515 0.9293756 -6.064947 -1.1934181 0.16978909 0.7593439 -0.7632572 3.3945227 3.7567604 5.240633 6.690943 1.769537 -3.7142563 -0.3177215 2.504903 -8.943479 5.3594923 6.8827906 1.9281931 3.920889 8.017252 -3.8001711 -4.0623856 3.955638 4.461694 -0.42601514 1.7801393 2.71733 8.875228 0.65950334 -4.6339154 0.46694735 -2.016856 2.3122168 6.510159 -10.376916 -2.6904554 5.832065 -4.624627 1.5805355 0.68637055 0.130278 -5.806626 2.4873314 -2.0921156 0.7239599 3.8799517 6.873391 9.449369 -1.4562085 -7.1717577 1.128086 -3.8576317 -5.5960493 3.9383116 0.16164413 5.013712 6.306185 -4.4202414 4.040071 3.2687466 7.0596695 -1.5529578 1.8284109 -2.6696038 -1.0127783 8.684364 4.761285 -7.780108 -9.006953 1.3698707 1.0960063 -3.2726407 1.5946828 5.02208 2.4373934 -1.7157542 1.8987906 2.552585 5.7207985 1.0190994 8.5788965 -1.2686621 -0.70036244 0.74393 -0.88405025 1.6322837 4.4463115 2.6539536 1.6231291 -3.698348 -0.6992257 2.2664573 3.8948154 -0.109423906 -3.4622195 1.0811915 0.43971765 0.3629523 1.6770527 -2.7987711 -1.5078812 3.015877 -4.9716663 0.15920019 0.5452131 -3.431974 -1.9080732 5.35807 -1.2107986 -2.2714367 3.2892673 -4.4341373 3.6881304 -11.707875 1.8642883 -3.194871 1.2507358 -4.1272807 3.7644074 1.3588278 1.4310745 -3.0539756 -4.560173 2.3058019 1.3098778 7.5010653 -0.33097106 -2.800088 -0.29724836 -1.1604415 0.17628972 3.5222075 -1.5156953 2.0547142 1.5932977 1.5324123 -1.3268704 -2.6852977 3.5055394 3.4528134 -0.40818238 -0.8092839 -0.13080207 0.896745 -2.363543 3.191846 -3.379766 -3.3797026 -1.973085 2.0123487 -2.9351292 -1.1776282 -3.1148305 4.5253315 0.71641195 0.1859659 -3.1520226 4.915072 -1.7012608 -1.8670729 -3.6426716 1.4932039 1.3243232 1.8237942 5.509564 -1.9009894 -1.8484445 4.9122224 -1.9404457 -3.8248394 0.11058363 -1.8386039 0.4131166 6.083721 2.8539395 1.2005447 -1.9604278 3.9873984 3.2299352 6.7979145 2.4458127 5.2038975 -1.854562 1.8618464 -5.845007 2.0763009 -0.1955636 1.6787401 3.7554717	2-methylbutyl decanoate is a decanoate ester obtained by the formal condensation of the carboxy group of decanoic acid (capric acid) with the alcoholic hydroxy group of 2-methylbutan-1-ol. It has a role as a metabolite. It derives from a 2-methylbutan-1-ol.
132282482	7.258852 23.139778 5.50156 -10.5607605 8.762745 -31.023668 -3.6442003 18.810545 6.667284 15.839781 16.059246 -18.791077 -4.1912417 9.590239 5.811032 -8.9265 8.357529 1.4444008 -45.410885 16.520914 -24.537401 -25.010103 -22.09906 -25.836317 -20.62957 13.62525 4.27472 25.351797 -10.005438 -17.220783 1.6056336 -2.8899431 4.4714932 21.306398 28.49531 10.996739 -1.6119609 31.773346 -2.7119203 6.5233107 -18.18196 -4.275955 -4.5165 -8.111236 -25.495872 -1.5848012 5.2844443 3.3054948 -2.1406486 19.978294 25.671505 -0.3992433 18.474583 13.093461 25.225763 -9.546026 2.2632596 1.5715293 -7.9752197 -14.580786 3.5767312 -20.470625 11.501127 27.267462 -1.7797008 -2.4753022 5.1945906 2.5799603 7.341273 -0.5658362 -0.17235686 7.644684 -26.339678 15.958092 -0.97313035 1.0254949 -22.755333 16.991152 5.9363585 8.451584 -17.265566 -12.951183 -0.70057917 13.788758 5.095136 -4.243792 17.03834 8.248903 26.582062 -15.842781 -3.2699747 3.185498 11.858347 2.9306314 -6.4073877 -3.196278 17.102512 -3.4398155 10.434645 7.2340164 16.627335 11.837654 -17.914501 -2.820003 -2.9608626 3.7799323 1.8378127 0.27564618 9.968968 30.322065 -23.27416 1.983508 -14.417761 -3.2505379 19.786222 -7.230922 -4.438987 5.397848 19.847452 21.30779 26.742786 2.9204106 -34.255096 -2.1533298 15.176928 -37.63894 36.8428 22.456703 -7.382779 26.317513 20.098452 -3.927747 -24.382515 26.45686 36.87779 0.20541722 13.651133 2.5583162 38.355316 19.897045 -8.898479 -4.073291 5.189412 20.619886 39.579643 -33.28685 -14.015521 39.262753 -33.595802 5.9930506 21.970545 2.1101072 -29.042217 6.377418 -13.232455 10.981566 29.526798 30.699697 38.630154 -14.084067 -25.9629 2.223786 -29.369732 -14.190127 14.037296 -9.762579 41.07713 21.510311 -21.433262 2.4994667 12.424531 20.253754 12.54297 -7.2272496 -1.0720515 -7.3958898 37.125713 15.650737 -12.310548 -12.7464695 -0.19330594 -1.2601197 -13.055097 -0.69705224 20.84363 4.3021755 -2.526187 -6.9598484 6.989691 4.5233984 19.522083 21.891827 1.7307211 -4.6138096 -5.0996885 11.012711 2.632959 2.275068 2.4055552 0.5440193 -13.051948 -11.000145 17.144571 22.289434 6.355425 -3.507852 1.5724353 -3.635693 10.2143135 15.220577 2.748964 2.7308135 0.8394045 -5.2254167 -0.25945774 14.505004 -10.898754 7.6415606 18.42487 -5.7883167 -6.3990364 -5.7767205 -11.52343 13.307976 -29.936958 -11.677948 -12.552031 2.5591164 -1.26649 4.1280932 -0.33119273 13.730106 -10.088268 -7.290501 -2.5449667 2.890397 29.294022 -2.6242127 -9.76377 -6.2258396 4.0010414 -3.3756464 -0.009110272 -6.5835595 16.793768 1.2150477 4.181151 -12.595896 -6.404264 1.9924737 19.368498 7.602749 2.837021 4.1580434 0.08201456 8.893365 8.785289 -30.97049 -12.4222555 -4.582378 -6.272227 -14.332683 -4.634775 -5.7855477 10.945765 -6.4995947 10.686199 -2.52008 16.28664 -8.799978 -4.9924307 3.648725 14.18114 -2.0431538 26.273287 17.378967 -7.3671265 -19.630129 5.9301977 0.31558263 -1.6852313 -9.7853365 -9.023927 -1.7113278 19.342201 -11.341131 -1.6693252 -8.01252 17.341276 -0.5637624 18.951345 -5.613918 24.283306 -5.405192 5.989425 -26.763245 2.2174027 6.2834783 11.549644 12.617668	Oscr#32-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#32. It derives from an oscr#32. It is a conjugate acid of an oscr#32-CoA(4-).
5461077	-0.9180357 3.252235 -1.125156 -2.1720355 -1.385888 -5.2728753 -2.1462364 2.9721036 -1.0002894 1.4986494 2.2637506 -2.6188302 -0.32662636 1.2347612 1.6545798 -1.3031164 1.3826914 0.21116082 -3.291954 2.763892 -2.96283 -2.748721 -0.5833708 -4.4769406 0.83866334 -0.39040297 -0.23098859 2.973464 -1.5450193 -4.053023 -1.6241753 -2.6107585 1.8939148 2.7801015 0.024362326 3.6192658 1.7551241 1.5935445 0.55592024 2.7612078 -2.7507818 2.7875822 1.010918 -2.2859251 -0.7800833 -0.3976615 3.3083224 -1.404392 -2.2801883 1.7474185 5.199528 -0.22228503 1.736612 2.8655477 1.0175935 -0.98747563 -1.8446702 -3.330819 -1.7525288 0.491035 0.8222002 -1.3721225 -0.6689193 0.30305803 -1.8816518 2.1338284 0.60496384 0.023133263 -0.2216034 1.3131192 1.6045598 1.5876732 -2.1530838 -0.6348583 -2.8290708 -1.6580864 -3.5951803 0.91950184 2.1191454 3.343534 0.5670836 -3.5855155 0.3527009 -0.1611229 -0.3254187 -1.4550337 -0.8183089 0.4772075 1.7595541 0.5289552 -1.2597414 -1.9743973 -0.4836238 2.234876 0.031822935 0.31234366 1.4843405 -1.503541 -4.352413 -1.1637886 -0.81839013 -2.435558 -2.8769841 -1.6143272 0.7520752 -0.48147902 -0.8505295 -2.9706278 0.04524024 1.143149 0.064820796 -1.9547342 -2.3873274 -1.1514373 3.3742647 -1.4595448 3.2175794 1.1039412 0.9664781 2.8618205 1.2180434 -2.011643 -1.9857869 -1.5520883 3.2530067 -1.8438008 3.409712 3.2588003 0.06662005 0.49087062 2.9569888 2.0219276 -5.1851273 1.7107003 2.9697642 2.2748122 -1.1913173 -2.4440327 2.9451368 2.963046 -1.0024629 -0.73279387 -0.8861201 1.6348922 5.1130533 -4.0701723 -0.6837802 1.4425873 -2.1120303 1.6019573 3.4253118 -2.4923956 -5.221244 0.16538425 0.9328914 -0.025902614 3.2824125 -0.56265926 1.1664091 -3.03379 -2.0455818 -0.6391794 -0.7364784 -1.4128962 2.3835082 -3.869191 5.465495 1.6050272 -3.7774277 -1.116096 0.42906094 -1.1713006 3.4283986 0.36794525 1.1949706 -1.2592762 2.8202677 2.1835523 -1.2168274 -0.8965539 4.535224 -0.45508003 -3.8378253 -0.10048391 0.88706386 -0.28953648 -4.441788 1.741214 -0.4245706 0.9111941 4.841613 -0.6737735 0.27271 0.049206704 -4.2618604 -1.2560315 3.20866 0.5481602 -0.6095462 -1.6892443 -2.670773 -4.065409 0.052689843 3.5695477 -0.58734435 0.6684541 3.030027 -1.1493788 3.5895808 2.9718232 -1.0196781 3.190663 0.9056102 -0.17657316 4.0107107 0.013963573 -2.951177 0.0038247667 1.5873431 -1.3673131 1.4042468 -1.6544988 -5.1184773 -0.32587728 -4.117049 0.39019632 2.286528 0.37348518 -0.336829 -1.5064316 0.94993246 5.3011947 -0.5300797 -1.7290763 -0.5399382 0.08877915 -0.71270466 -0.699421 0.051238075 -0.4430297 0.73718375 -1.7273391 -2.420838 0.7520146 -0.96446097 -3.4127793 3.0344672 1.7968552 -2.8899724 0.54420745 3.3501005 3.430037 1.3654267 -0.31049067 -2.5896077 0.71035516 2.6054363 -1.6052244 1.2991097 -3.7469637 -0.622871 -1.7958663 -2.401083 0.6086073 -3.8428097 -0.57399607 -0.65328705 0.80638015 0.9971819 0.6503309 0.6037333 0.08655535 2.5001495 6.0450993 4.7122955 -2.3103156 1.6420414 2.0625508 -1.4130168 0.24665138 -3.6143365 -2.2342098 -0.9774241 2.1521976 1.7812006 -2.1626427 2.2145827 -0.42137438 1.3434132 -0.7268602 3.4555633 0.587173 3.0333393 -1.7662852 0.4253072 -3.08106 0.8900036 -0.6096961 2.2611656 3.867722	Isophthalate(1-) is a dicarboxylic acid monoanion that is the conjugate base of isophthalic acid. It is a conjugate base of an isophthalic acid. It is a conjugate acid of an isophthalate(2-).
71656137	3.3956037 5.8950806 -4.4879074 4.4571233 -2.6687164 1.3882596 -0.28384638 -3.8907316 2.470727 4.484068 4.293208 -4.421953 -3.6689615 4.214546 -1.1158721 -7.8579454 0.20961668 -2.6601982 -7.227301 5.31894 -2.5283942 4.239838 -6.70143 6.376771 -4.6277537 1.1599067 -3.840113 -2.8910346 2.199942 -3.000407 1.217879 -1.5323579 4.4535475 5.0360036 5.825102 -3.1646805 1.5360168 6.5848813 2.363387 4.617552 -4.029254 -3.1041925 -5.9278007 1.2708209 1.4569181 2.1910455 5.5723896 -9.846064 -6.964503 -4.7337804 5.3356986 0.13401519 7.26206 3.9450603 6.454394 7.51989 -2.4316013 2.4255166 -5.71253 -2.3359957 11.200334 -6.2915163 0.9466035 3.4593208 -1.1326002 2.065739 2.0746126 7.9892197 -5.1866555 1.3431741 0.5525203 -5.0620728 -7.5300384 -1.3997663 3.3766227 -3.310402 2.8939009 0.2692755 8.935465 3.9354448 0.07360995 -4.9726524 -6.29558 5.5910897 -3.1204214 -8.946491 5.7892933 5.346421 5.5248575 3.6531444 -1.1611178 -4.4320927 -4.732648 -2.2700198 -8.631464 4.3931456 8.408597 -2.0871046 2.762155 1.4079692 9.359773 -4.162571 -8.786302 1.5637071 1.4137362 -0.09114892 4.5960774 8.601338 2.5075667 -2.2899647 -3.949192 8.459394 9.242273 -1.4894838 6.766219 1.799294 -5.6612515 -7.982211 0.057493452 0.80780965 5.088837 -3.2364783 -7.714329 -0.05806488 -2.510652 -1.6441909 4.344488 1.4121808 -3.7308674 4.786503 -2.7194574 2.7921014 -2.2977893 -0.18935598 6.0313797 -2.5951278 11.087417 -1.0592629 2.0174978 -1.2619175 -1.2558993 0.9827527 4.186615 -0.08705532 5.045618 1.6372023 -4.3533087 7.1525526 -0.7790352 -1.9005558 2.3001862 -5.6579885 -6.2298503 1.4224172 -2.8155782 2.059465 8.739781 3.4384646 -2.754085 5.5602126 2.1568098 -1.2659568 -6.6396933 3.4466445 5.3595533 -4.0016513 11.733157 3.1113634 -3.4077287 -1.4418789 1.4834001 -1.3553745 4.6460133 -1.6052866 1.1682879 1.0146188 6.646754 2.6182804 2.3826263 0.52994764 -4.103377 1.5411533 -2.322142 -7.8361044 0.36659536 2.3306174 -5.821656 2.4912543 11.578604 -2.3411086 5.662601 5.8318915 -1.9112012 4.3131347 -3.2047553 3.1786323 8.106979 -1.8549502 3.7723181 3.9377358 -1.6788121 -4.2149706 1.8216769 10.085663 2.5973766 -1.6083765 3.8669922 -0.040758662 5.2490535 8.804591 -3.9793606 5.795736 0.87304723 -0.885921 3.6091962 1.3135457 -1.8155863 6.138359 0.3740598 0.294924 -0.19066037 -16.05789 2.503829 4.8728037 -2.2559223 -9.258801 -0.821327 -6.761025 7.361305 0.25181457 7.1460443 6.8541303 4.8978553 8.720624 3.2978115 2.2685354 -1.3270574 4.181109 -3.0335345 -1.6648272 4.037699 -9.542235 -10.458605 5.185244 -0.0712065 -4.856485 4.215609 0.5017842 -9.311448 -5.738903 1.6621429 4.660478 5.828484 13.11485 2.110098 4.1001153 0.23887645 -6.643795 3.7669113 1.3935903 0.83163655 1.76632 4.746073 1.1452307 1.566802 -5.7454014 0.9372559 -0.19787553 5.648028 3.4978337 5.10759 2.618636 4.7964697 2.6099987 11.3991165 -3.1739707 6.368547 4.3383975 -3.701568 1.4540801 -2.144464 -7.581195 -8.105457 6.8874264 9.405537 -9.553009 -6.813822 -0.7419555 -2.4047518 2.8446016 7.740158 -9.735155 13.147653 -7.243237 0.86884207 -11.161341 -5.771774 4.5459275 11.670242 -4.146589	Borax is a hydrate that is the decahydrate form of disodium tetraborate. It has a role as a protective agent. It is a hydrate, an inorganic sodium salt, a tetraborate(2-) and a boron molecular entity. It contains a disodium tetraborate.
53356695	7.598711 14.784784 -9.038651 -9.731464 -8.970701 -0.99894065 -16.398888 4.316451 -3.619263 8.853665 13.5416765 -16.811012 5.732192 33.80622 6.9614973 -10.223683 18.607405 -0.93969166 -17.822306 5.4161463 -6.3824897 -8.818578 -3.2959502 -10.659086 -10.714094 3.7498171 -2.6643493 17.324167 -6.4892683 -5.623481 -4.848779 3.5162945 5.2227926 12.9791155 7.85768 5.83315 1.8781061 10.603179 -0.65210944 -0.89056665 0.004872054 -4.865221 2.4548845 -15.78933 -1.1685047 -6.451291 7.5893836 -11.557326 -0.27991384 5.369412 10.213714 -4.515092 9.408114 14.690094 4.857416 13.2781105 -2.87218 -3.7331827 -4.851721 2.0930393 6.6561823 -7.2097583 -10.938451 12.737259 -2.2991457 -4.545223 1.4221013 9.435568 1.7901838 -0.8122083 7.7543306 1.5309811 -14.683738 -5.707891 -2.5167284 -1.5283909 -7.5361395 16.175478 19.27753 13.672249 3.5486002 -9.217603 5.025141 7.541202 2.2497 -0.37133673 -2.4717925 -0.027054071 11.421502 -11.593465 -11.2680025 -2.492685 2.9821467 -4.5416574 -2.6987877 7.0688934 3.2764897 3.1652918 -5.860913 5.8455186 4.565154 -25.407333 -14.946029 -6.565749 -0.7505864 5.424793 5.706345 -9.079196 4.6222963 2.7244408 -6.930688 3.2688894 -12.569836 -8.039213 6.1827846 -6.4446344 1.5747259 -7.9620337 6.954367 15.286857 13.959607 -5.8142414 -8.823595 -6.029263 11.104346 -15.044922 14.631924 0.6752318 -6.468373 8.774701 6.034387 -11.387767 -16.030361 -5.531694 22.278093 8.702652 3.2427511 0.9938065 16.16912 12.174851 -11.487083 -5.249363 -6.672413 11.037424 6.637551 -14.124375 -6.1577992 3.1653545 -15.729166 4.031785 1.6835755 -5.610367 -32.122845 4.341007 -4.3778977 -2.81371 6.0844784 12.164438 6.5615935 -14.798313 -1.0410211 7.8103456 -4.655724 -9.965598 5.796661 -0.82866895 6.9063654 8.233719 4.8770247 -0.47974366 -4.203878 0.9297502 5.727545 -4.866019 3.8109698 -6.0800114 9.102959 2.8682952 2.5678263 9.801581 8.187526 -1.6661035 -9.656446 -9.201343 13.944372 -8.318274 -22.255356 11.021109 6.635539 3.7047274 22.017866 7.4864297 -1.6467798 -6.628715 -4.110256 0.2639497 6.118202 -10.499514 3.9007301 -3.644734 -1.4845033 -7.4098973 6.5476675 6.387469 -9.043837 -1.158669 -1.9194266 -9.479681 12.163267 4.117276 -2.3038123 19.982065 8.725232 0.44021714 14.551684 -0.41769022 3.2683454 2.618384 0.42287403 2.6692367 5.7198505 -16.007738 -12.158511 0.98917246 -16.980812 -3.6972303 14.546962 -14.27268 6.2651386 -10.394636 3.1581118 11.169912 9.938423 -20.496212 5.8819633 3.031611 9.075138 -0.060564294 7.0839334 -4.6743445 6.0341306 -7.1174374 -8.5430355 -2.904477 -4.541411 -5.186636 5.7500386 5.038483 -1.7535186 -0.6519887 6.3757076 10.188856 3.8761954 4.0092783 -3.1945782 4.179513 15.768126 -6.472661 1.3862054 -17.693619 -1.0002221 -7.6978297 -11.98366 7.2047834 -14.682287 8.357953 1.9748833 -1.3996823 -1.2268817 4.3426433 -4.8701673 5.307697 12.031426 16.315023 8.032811 -9.043856 8.19792 14.343497 -0.4776382 -11.038567 -20.46386 -7.056368 -10.659721 6.101472 5.520398 -5.5095143 -1.8966677 -4.1384015 11.588748 -6.076237 3.5253592 2.7311003 16.086159 -2.6979306 1.2869747 -9.586027 6.21247 6.635522 0.7679156 7.0555506	Trans-heme d hydroxychlorin gamma-spirolactone(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of trans-heme d hydroxychlorin gamma-spirolactone. It is a conjugate base of a trans-heme d hydroxychlorin gamma-spirolactone.
53356681	-2.3271275 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111874 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.2751307 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.5018768 17.737724 0.6898062 -5.222905 11.170491 -4.5837946 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.128675 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348852 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.3583045 11.021787 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041644 3.8765008 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.7663039 4.587366 -12.976498 18.285799 26.465322 6.0833225 7.5749354 -4.065649 17.140242 16.221905 -10.916314 0.7550254 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.4320884 12.275759 4.8924317 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.24226 -21.038946 1.776036 -9.642932 -0.6868724 7.006269 -2.8649328 35.146343 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892763 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476357 -0.74036986 -13.8894005 2.8463151 -12.124666 -0.41905314 1.3232123 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.7425303 6.607508 2.2565205 8.778345 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499932 2.9981654 -2.3677127 -10.28207 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.65585315 -16.437561 -7.2368507 -5.533235 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576841 -2.7598069 -2.56999 3.8585749 3.9902976 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.997363 -9.8645935 -7.671033 3.9322753 -0.30997434 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372951 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Glcp is a trisaccharide consisting of three alpha-D-glucose units connected via (1->3) linkages. Also known as alpha-nigerotriose. It is an alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-D-Glcp and a glucotriose.
160512	-0.6763897 2.478455 -1.8732965 -3.7555003 -1.9706137 -4.047033 -3.437164 1.7779107 -3.5625865 3.1504245 4.7894654 -5.5477753 2.313076 3.578235 2.1370728 -1.9559537 0.64105463 -1.2194749 -6.101532 0.96872497 -2.3143415 -3.0537744 -0.1370717 -5.669214 -0.911474 -1.0464764 1.4828361 8.364499 -2.2997518 -4.199542 -0.14341073 -2.0477998 0.44628817 2.3837652 2.3410256 4.152869 0.5748004 2.1142032 -0.04741551 1.4459213 0.34018153 2.3474271 1.0135803 -3.9903646 -2.664832 -1.2906344 3.7058744 -1.470174 0.19307894 3.6931026 5.1441503 -0.680892 1.8018761 2.4236588 0.17177798 -1.1351768 -0.6818905 -2.876988 -1.5766377 -1.8268596 -0.3651056 -1.4391698 0.80642074 3.5418077 -2.865345 2.425684 1.227701 0.7051873 0.3616745 0.3480601 1.3894771 3.4632494 -4.1197004 0.36351198 -1.8675162 -0.77093935 -4.647504 3.5234303 4.0935936 3.4468083 -1.0144196 -1.3799442 -0.33412668 1.6936026 1.0373487 -2.622645 0.31480753 -2.2101722 5.176446 -1.0747054 -1.9656203 -2.6914508 1.1463015 2.2666287 -0.01769749 1.8728958 1.683584 0.16004288 -3.5676107 -1.0090629 0.08294535 -3.3186917 -3.2291687 -2.2376206 0.21752451 0.8198013 -1.9896752 -2.6485605 1.2429423 1.8395402 -2.4137988 -2.5345118 -5.9764566 -2.4277017 1.8803916 -2.5233004 2.5355675 3.406457 0.35254213 4.738683 0.9199977 0.3268652 0.46883458 -0.5115634 3.1012707 -5.764728 5.1891127 5.2847147 -0.6966944 1.6724123 4.7092195 0.7346238 -6.62843 2.402339 2.6048055 0.21117158 -2.506875 -0.4332837 5.899802 3.6274369 -2.8480644 -0.6409641 -2.393321 3.213796 6.193324 -9.072828 -0.7821909 1.2014087 -4.178228 0.95866185 1.1051159 -3.243324 -8.7122965 2.6241052 1.3756506 -1.5827711 1.7783442 2.6181386 3.3456702 -5.35475 -3.456505 0.71503365 -0.8519689 -4.5852504 2.0343454 -0.9360773 4.5386033 5.1114893 -3.7020564 -0.6994857 0.042671695 3.6029944 2.25885 2.4864705 -0.6650835 -2.5523288 4.899082 3.41995 -4.222588 -3.104139 4.288397 -0.20445621 -4.858288 -0.40982267 2.317313 1.2050916 -6.1314774 2.2683313 -0.57386816 1.3147174 4.3068686 2.7851222 0.78164643 -2.2341383 -1.0637395 -1.435781 3.5964253 0.25978476 0.542422 0.82786167 -0.27116698 -3.2113085 1.017796 3.0072021 0.07042053 -0.068414085 1.8233323 -2.0941873 4.639496 1.8879024 -1.1309079 2.8731184 1.2350475 -0.27138776 2.27431 0.93606216 -1.027488 1.3692057 0.99612534 -1.5989443 0.9133316 -0.7179167 -5.310704 -0.41982082 -6.28119 2.7925942 2.7096758 0.9992308 -1.1761993 0.56154096 2.9267929 6.608466 -1.1491964 -4.0487356 1.1183026 0.23978183 -1.2449415 -1.1752028 -1.4611957 -2.4990475 -0.17247185 0.5991893 0.058001876 -0.6258945 -0.7219027 -0.7460778 0.6793299 0.5882473 -4.261851 1.2979922 1.2577808 3.354258 1.5284297 -0.2525134 -2.3155096 -0.985149 2.6827443 -0.9942876 -0.048651725 -2.8558092 -0.71649057 -3.4105492 -3.0943253 1.5407876 -3.0487478 2.9048562 0.008265853 1.2394928 1.3536385 0.9714424 -0.18579859 -2.4056475 0.61447567 4.5893974 4.488757 -2.55656 1.4302014 3.511154 1.3680876 -0.4484 -7.26846 -0.033983976 -2.7566607 3.8219514 2.3745408 -1.2633374 1.735131 0.4598618 3.552933 0.6011209 3.6591258 1.859818 3.8213704 -2.9311233 -0.9091752 -5.9143066 0.5936259 1.3460019 0.58117294 2.664125	(+)-(S)-ar-turmerone is a sesquiterpenoid that is 2-methylhept-2-en-4-one substituted by a 4-methylphenyl group at position 6. It has been isolated from Peltophorum dasyrachis. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a sesquiterpenoid and an enone.
71563	-0.39756918 1.4351665 -1.2953852 -1.8896593 -2.5443287 -3.1975973 0.054257423 -0.023546651 -1.3201299 -0.40911922 1.2239877 -4.1312885 0.20317891 0.353464 -1.1722219 -0.6689222 -0.8770331 -1.2237341 -4.0595193 1.964691 -3.12892 -2.4662783 -0.69349295 -2.1224267 -1.9248211 0.2743624 -0.04649376 1.7647198 -0.6524419 -2.1194024 0.69351757 -1.1201414 0.05582793 2.972812 2.6958086 1.7106104 -1.3117343 0.9573172 -0.4085492 2.6176283 -0.8367905 0.34653687 -1.1708102 -1.5047699 -2.711193 0.068095185 0.3358527 0.8627983 -0.61895204 1.9975305 2.2033458 0.93714863 -0.7692225 1.1520816 1.0654564 0.8973909 1.3139913 0.36282673 -0.15146047 -2.0080109 -0.9399047 -2.9184072 2.5249715 3.8657906 -2.4150915 1.5645963 2.5844467 2.2320662 -0.6061602 0.08780413 0.17927936 3.2183714 -3.379895 -1.6197844 -1.234941 -0.9551967 -1.9425174 1.1981472 0.27754205 3.4508197 -1.8084816 -0.17093733 -0.92978394 2.8507314 1.3491542 -2.5268393 -0.43519124 0.9740491 2.949253 -0.19616225 -1.2190571 -1.3162688 -0.86335486 1.4796015 -1.0132488 2.7198405 0.08747594 0.89359665 -2.0651233 0.3242056 1.5470027 -0.43325052 -0.68387324 -0.748603 -0.10771566 -1.4447063 -1.8027514 0.59520006 -1.5005883 0.45045316 -0.43526682 -2.7285905 -2.3601 0.057012893 0.35671702 -0.5899552 1.5233424 2.1491647 1.0672833 2.073414 0.04827267 0.2915216 -1.8819313 0.27101952 0.067851454 -1.6364955 3.393386 3.2111318 -0.6987466 -0.90271705 3.2451892 0.120493665 -2.5423033 0.8124687 1.9919674 -0.26800054 -1.1647807 0.8323929 4.5260687 -0.5712718 -1.2828209 -0.2937843 -0.8599001 1.1850863 3.0706346 -3.982291 -1.5910155 1.2830157 -0.845115 -0.0019792123 -0.31205416 -1.277489 -3.3465273 1.6886787 0.8539879 0.05660116 1.7456234 1.3869205 1.1723397 -1.2358826 -1.0418341 0.041965365 -0.17131461 -2.4004762 -0.7363827 -1.6963133 3.5091407 1.7387307 -0.6574409 -0.5004771 -1.3008288 2.6135972 0.73577315 0.96337897 -1.0526342 -1.4024559 3.7061105 2.528226 -3.030095 -4.05443 1.5209019 -1.0973406 -2.1726317 0.60501647 2.4353406 1.4412117 -1.2893761 0.6180793 1.6384966 2.009105 2.3836827 2.2992804 1.4380324 -2.5773942 0.36211383 -0.69672155 1.4566761 1.1860316 0.6126328 -0.8711494 -1.4532108 0.88228524 0.7967958 1.3105824 -0.4179813 -0.28012836 1.7399186 0.02891884 1.7155603 0.5024488 1.2722508 -0.7983383 -0.9850501 0.9909715 0.82257557 1.404156 -1.3647332 0.55955714 1.8552305 0.3937912 -1.0771523 -0.23604248 -1.733469 0.88687456 -3.8287168 0.26881602 -2.0223982 1.0201936 -2.2218022 2.2081826 0.82639265 3.0275302 -2.1608984 -1.2693515 1.6322477 0.22911522 0.9054332 -0.24570319 -0.4230724 -0.8275494 -1.0351554 1.2692025 0.8812537 0.41332367 0.17107008 -1.0848745 -1.2975632 -0.63394374 -1.6663122 -0.6649665 1.9224128 0.6344279 -0.873351 1.4140544 -0.7610395 0.46335524 1.082746 -0.6512387 0.7288531 1.38223 -0.38821954 -1.0581166 -0.6054338 0.84446543 0.82322365 0.9817775 2.035563 0.34354156 1.2908187 -1.4601464 -0.46407813 -1.0141379 0.03786847 0.92353225 2.4874196 -0.4058368 0.4411326 0.12331961 -0.7230833 -1.2477944 -1.9653999 -0.30844417 0.02036263 1.5001903 2.3281567 -0.6854416 -0.32529056 0.76337534 1.0212728 -0.38282824 3.5883815 -1.0875782 2.0135388 -3.3346953 -1.9431326 -3.3253393 -1.2926675 -0.036015358 0.828657 0.7879754	D-valine is the D-enantiomer of valine. It is a valine and a D-alpha-amino acid. It is a conjugate base of a D-valinium. It is a conjugate acid of a D-valinate. It is an enantiomer of a L-valine. It is a tautomer of a D-valine zwitterion.
115291	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Nickel(3+) is a nickel cation in which the nickel carries a triple positive charge. It is a metal cation allergen, a nickel cation and a monoatomic trication.
16755622	3.1901922 18.499495 2.169667 -1.3550913 7.168442 -25.420202 -4.7704663 11.44846 11.782957 8.14211 7.650434 -13.277923 -7.0652003 15.329926 8.607925 -5.7083282 5.0778894 -3.469643 -29.493475 13.096822 -12.366192 -13.969514 -18.684357 -6.9433126 -12.0636635 3.239602 -3.9576337 10.080782 -0.29048908 -13.92491 1.238244 1.1293296 5.9610467 7.785114 18.47652 1.6633346 2.2135663 12.469598 3.9654174 -4.2268095 -13.811897 6.6398783 -3.3817732 -4.515838 -9.949862 1.4062659 6.4444423 0.39653516 -1.7743542 8.2280445 15.978978 -5.5860405 9.906341 7.1708593 14.808815 -4.4222784 -6.0839396 -2.6720564 -10.029681 -6.591656 5.312717 -8.1475725 4.291307 6.460534 -8.159887 2.1718984 1.6675857 1.6858113 0.71210563 -0.42483163 1.6573185 4.3172474 -15.147694 3.6291888 -1.7479899 -0.4740058 -18.826502 11.448843 2.740348 6.6103086 -2.4565072 -9.984132 -0.93115616 4.2065587 -2.4210443 0.04682617 12.948279 4.1756124 9.575027 -7.491316 -4.0666766 -5.689866 4.2267847 -0.075646326 -4.8882785 -1.8803674 11.425291 -1.6741651 -0.81899 -3.4513924 6.4040318 1.6472213 -15.012775 0.2513334 5.992904 -0.47846043 6.0121756 -2.6754863 4.859724 12.429155 -8.762673 0.81593585 -3.8256419 -5.0453844 19.676165 -4.4190845 0.69337296 1.4984432 15.295681 10.917868 16.270094 -3.3568456 -22.8646 -0.3720298 12.0478115 -20.688717 25.63588 11.370623 -4.9408197 13.595049 5.0146284 5.8760962 -16.956352 16.676407 28.451124 6.292403 8.216926 -5.2625136 18.822206 17.380154 -1.0648882 -1.4543347 6.272889 8.7339115 25.943762 -11.561762 -6.1240087 21.845026 -18.87678 3.6109395 17.760395 0.27747217 -23.86946 0.12301016 -3.005013 6.1926675 19.767462 13.089059 18.968868 -9.690061 -10.380976 -0.17626846 -17.480324 -3.696685 7.711011 -11.871917 34.119583 7.6046834 -10.6807375 -2.4574628 8.912988 4.11778 15.43571 -6.8348336 1.2190794 -1.8435066 14.707553 4.6833234 3.9976106 2.805064 -3.9751747 0.045863897 -7.810314 -7.7744994 9.834997 -4.1401587 -1.9561136 -5.8875613 -0.6365399 -6.7606826 18.106739 3.8982239 1.2155229 1.662942 -6.7717247 4.2128396 0.9632187 -5.1391587 -2.645966 -1.706428 -2.3143353 -9.869983 8.480128 15.942622 7.407482 4.574702 2.111651 -7.0334535 9.987066 12.232241 2.1968913 4.5566645 -3.3844736 6.3398685 -1.7478983 10.711598 0.19241893 7.813489 9.160795 -6.9540796 -1.5724086 -15.877617 -7.8409433 4.8128037 -8.506935 -12.210818 -5.995913 -3.874332 7.6357713 -4.8086853 0.8163807 10.508444 1.1057885 0.04732418 -3.6651773 -0.43052056 11.503974 -2.7285533 -7.492569 -5.938052 0.5722689 -9.092081 -7.8623734 -1.5880429 9.408007 -1.927238 3.829077 -6.4329467 -2.7634394 -3.9738464 7.3078656 9.783115 4.929853 1.7151955 3.5468283 12.337938 -1.2779795 -19.717062 -6.9557767 -4.2940865 -7.5710783 -6.0840783 -1.480366 1.8381526 1.554508 -5.646801 3.2596307 5.697519 2.8842545 -0.25982177 1.9428754 6.8079534 10.145047 -0.005018711 21.557148 8.055513 3.9241726 -8.168668 0.33928043 6.5582876 5.032585 -9.538651 -4.360898 0.94672406 8.249322 -13.871819 -0.24742582 -9.284881 6.170205 -3.5098858 7.8634105 -3.076856 14.966122 -5.698996 5.5211124 -12.977219 -5.384226 2.4539282 5.847166 7.402605	Deamido-NAD zwitterion is a nicotinic acid dinucleotide. It is a conjugate base of a deamido-NAD(+). It is a conjugate acid of a deamido-NAD(2-).
443781	4.9760933 10.681894 1.1104329 1.802248 2.1457043 -12.459628 3.4332361 6.3547707 7.179591 4.0818534 4.1430182 -3.2586594 -2.9132469 6.178396 1.7148798 -1.0547717 4.1803956 -0.3010443 -14.665922 9.404341 -6.6512504 -9.003828 -9.508153 -1.814066 -8.746235 1.6272203 -0.6421436 6.8331103 -1.6552825 -2.9804435 -0.98198974 1.941151 2.45009 5.307674 10.997518 1.1961659 1.5546874 6.28874 -1.6182742 -3.571212 -7.2371597 5.1240826 -2.1878273 -3.5482297 -7.1693616 1.6268152 3.5155408 -0.013276327 -0.092621036 2.708481 8.325969 -3.668768 5.059758 3.1330786 9.507653 -2.4497206 -2.533286 1.1150682 -6.60109 -4.9547334 3.5277672 -4.204513 4.4009576 9.685347 -2.2007964 -0.17597976 1.2838693 0.9117211 4.7873797 -2.110168 1.0656035 5.0262322 -10.698774 5.644558 3.0012228 -0.195849 -10.241636 6.9600782 0.23050003 1.2478697 -2.3881288 -4.5825205 -1.5999522 -0.020039476 -1.8430899 -1.5167637 8.842134 1.3904102 6.671476 -3.808665 -1.2651414 -0.9506018 3.2412229 -0.18208681 -4.337647 0.08460517 9.5856285 -2.7434642 5.5577064 -2.1749487 7.6591377 4.2008057 -8.235224 -2.183692 1.0914505 -0.23938614 0.5821653 -0.87857646 3.7169383 7.9891744 -7.3254657 -1.3848773 0.41369078 0.37488055 8.939591 -2.3100963 -3.0048425 -1.364078 6.4723945 2.5233855 6.6355505 1.8002299 -14.554307 0.7881604 3.5516348 -10.315686 10.835284 6.9198318 -3.732158 8.202546 2.3540337 3.7632391 -9.450617 8.141188 14.219331 0.07845062 9.896065 1.2476214 9.495704 8.04999 -0.41447213 -0.085012205 -1.0868628 4.639372 12.165837 -6.6117945 -2.8955457 13.473876 -9.23428 3.3052144 8.027051 2.9753435 -11.734347 -0.4836473 -1.3249383 5.627096 11.313451 10.488931 10.074771 -3.9550245 -7.386744 0.82169074 -11.920016 -0.1571522 1.3400669 -4.4284873 15.425832 3.1690724 -7.581552 -2.4826298 5.9548793 8.313748 6.0784736 -3.0068147 -3.408012 -1.6970489 12.29804 5.2251863 4.340955 2.723348 -5.0533667 0.41700333 -4.8752337 -0.25684592 4.009203 0.2506658 4.5388064 -5.5532517 0.865131 -2.9798257 4.231418 7.2203603 3.9902666 -1.5197695 -1.2169278 6.268718 3.8617787 -1.887843 -4.743005 0.74408305 -5.2338142 -2.662572 7.1019993 7.5658154 6.2801995 3.062216 -1.5267332 -0.2574991 3.4614024 8.0627985 3.2599583 -0.58174497 -4.3977923 -0.18452632 -2.8603947 3.44661 -0.8660234 2.9597886 7.816949 -1.5854828 -5.162503 -3.5229678 -0.68526113 5.2466455 -2.357901 -7.2568927 -6.0952935 1.464622 1.1288936 -0.6386902 1.1990201 3.5820906 0.23050557 1.8136849 -3.1837778 -1.359809 8.05563 -3.1942048 -5.429066 -4.839077 -0.4623793 -0.07215416 -0.39287648 -1.374189 7.0221367 -1.3045766 -2.3517337 -3.4990597 1.4216417 -2.4739952 3.1182444 1.6323738 -0.031531814 1.5988467 2.8043332 5.6082587 -1.2163892 -9.634817 -3.872519 2.193937 -3.6448622 -2.3263545 -0.5678426 -1.428055 3.7291403 -4.027407 4.0110273 -1.3873026 2.292219 -2.3244078 -0.016502082 4.0810723 4.3822846 -8.373947 9.926264 7.88027 -1.6088966 -10.189553 0.6232177 2.7178164 5.0123844 -5.460034 -4.374696 -0.63856095 2.7616756 -8.97064 -0.36279052 -4.1527324 3.92046 -1.1903436 1.4801922 -6.6267776 6.794641 -2.7589617 1.4424629 -6.149588 -4.625427 2.2036464 4.5348444 5.389707	2-deoxyribose 5-triphosphate is a 2-deoxyribose triphosphate in which the triphosphate group is located at position 5. It derives from a 2-deoxy-D-ribose.
5280673	1.068938 4.334067 -0.767012 -1.5539739 -2.9181387 -6.4890776 -2.532959 1.8162158 -3.8198152 4.194774 4.1174126 -3.9818287 2.856469 -1.0684757 0.3883056 -3.308536 3.2932246 0.11333914 -6.951356 2.9139745 -0.5311259 -3.986794 -1.0891932 -4.8731604 -3.2777267 0.33442688 3.187176 5.5734816 -2.7471862 -5.0726485 -2.4763665 -0.84627205 0.4645784 4.043294 5.0779905 4.19549 0.040131684 1.9134848 2.5848355 4.6093636 -1.5408938 1.2975843 -0.15098248 -0.9995355 -3.310241 2.5957675 -0.09714162 -0.25769943 -2.7227857 0.25609106 4.0990276 1.3436775 0.35360757 2.3750255 0.74033266 1.3923832 -1.9234629 -0.14557642 0.4320441 -2.0011694 1.4587547 -1.6027185 0.34554142 2.4572945 -4.061707 3.6139948 2.758991 2.0482833 1.8628435 -1.7674849 5.1067214 3.5374255 -5.144855 -1.0706 -2.6312802 -2.0757113 -4.6659737 1.4931436 1.6755527 4.7394423 -2.904015 -3.1943207 -1.6626577 4.16838 2.4403462 -2.810287 -3.944381 0.048984796 1.2475506 0.13400629 -0.22610982 0.38849446 1.3159368 3.315514 -1.4567733 -0.11829568 0.5075202 -3.3823972 -3.2248254 -0.65839887 3.2186773 -1.6763568 -3.5040286 -2.5999544 -0.88922334 0.12534937 -1.8615398 0.04420349 0.56950086 1.6513486 -0.3235237 -0.86769855 -4.7358017 -2.5177405 1.111984 -1.0792122 0.5640246 4.7736216 1.1244439 4.2285943 1.754762 -1.515348 1.4804968 -1.2928604 0.7761153 -3.825657 5.3220425 4.321871 -2.3363914 1.3364711 2.5055747 -0.27667642 -4.442778 2.9100492 3.2015347 -0.34198096 -0.75822985 -0.84818226 7.2721562 2.2550087 0.5721476 -0.286609 -0.21189384 3.0523715 4.475862 -6.6277494 -3.4447029 3.3451219 -0.9645831 -0.2585391 -0.44574833 -1.0831816 -3.0326414 0.38175923 2.751732 -0.04661406 3.230505 1.980966 4.1803803 -1.3981545 -5.833242 2.8331609 1.7398947 -1.9709241 1.6462171 -2.5204363 5.6799173 4.8237405 -2.891686 -0.8480248 -1.5413295 4.327041 1.8453006 1.0488224 -0.38138288 0.300942 4.997414 2.9855955 -1.7396839 -2.9306698 3.1489232 -3.1936486 -5.929822 -0.55590725 1.2462715 0.30906677 -4.808996 -0.58175325 0.451746 0.19838665 4.604338 3.6022484 3.4848359 -1.24732 -0.48318002 2.9964242 5.753017 -0.03041844 2.1227555 0.3626382 -2.7953677 -0.0888648 0.0024095774 2.1766813 -1.0832388 -1.5034214 3.178856 -0.5724114 3.9311543 1.2549756 0.50931776 2.775634 2.618639 -2.0692737 5.180948 -2.021706 -1.2375295 -3.0383062 3.5180228 0.18743622 -0.07767999 3.8275905 -4.2174044 2.370606 -3.788505 2.9302328 -1.9536568 1.4495076 -1.6984503 2.2783968 0.3542609 2.572767 -1.9833486 -0.9198056 0.2839636 -0.3676488 0.7669662 -3.1137066 -3.6066377 -3.542017 -0.8138017 1.0155929 -1.2877762 -0.27428383 -0.6144735 -1.7346073 -1.6119047 0.94562346 -2.3291698 1.2410988 3.9576983 1.0550004 -1.0922133 2.0975854 -0.193313 -0.36258006 3.2751997 -1.2967585 0.18610376 -2.4763622 0.29760322 -5.0202756 -1.2608099 -2.591346 -1.7996964 1.7698677 4.966263 1.6745526 1.9955442 -1.5317351 -2.670905 0.48930874 2.1319375 3.1765656 -0.6321395 1.3738656 -1.0625229 1.1019398 -0.71056974 -0.5375491 -4.8183384 2.6900935 0.27051064 -1.1084541 0.17069277 -0.48166496 1.2074475 0.13569295 1.3702943 1.4223992 4.1375856 -1.3198835 0.20270067 -0.5890467 -0.728723 -1.136797 0.64075077 0.5947387 4.2184014 2.8180978	Cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid is the cis,cis-isomer of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid. It has a role as a mouse metabolite. It is a conjugate acid of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate.
135926548	-0.69218534 9.261466 -2.119019 6.4251313 -0.3992101 -8.156318 1.1423681 4.773848 4.0937824 3.5796647 4.5646195 -8.2598 -0.11507735 7.6085534 -1.1734627 -4.5255814 -1.4912828 1.3254111 -13.711878 7.3356323 -9.624965 -4.9381847 -9.898668 -2.5378995 -7.609523 2.9346468 -2.9926872 -0.9128724 -0.5912988 -6.017232 -1.5619401 -2.684545 4.479748 9.876381 9.963456 2.9325469 -0.5180485 2.7082932 0.6593117 -3.471663 0.8056506 1.9125215 -8.29782 -4.597166 -5.8759027 1.3967525 2.0426695 3.398422 -2.1258202 0.17457934 8.86899 -5.3125324 3.706149 7.1498466 6.3542027 -4.614159 0.26230204 -4.3628016 -6.686355 -1.9881861 3.3205771 2.1299968 2.1955028 4.6000886 -2.849171 1.3196617 2.6251028 8.8030815 -0.0739243 -3.0939713 1.503317 3.7534502 -13.209989 -4.5545974 0.77119553 -2.3481596 -9.667533 6.146663 7.5692554 5.1608806 1.4749658 -9.316905 0.3703942 6.4418163 -1.9615453 0.7183669 10.144447 4.7436323 3.69902 -3.558137 -1.7055429 -0.70088494 2.815255 0.17768535 -8.421872 5.968969 9.613568 -4.3168354 2.8637266 -1.1816858 3.5233483 0.025571322 -10.0438 0.25167698 5.6353884 -3.0034056 8.057004 0.41788316 1.2485212 9.140065 -5.87646 -3.2450573 -5.5027103 -3.1248078 9.901703 2.0631092 1.8724086 -6.1260657 6.9092336 5.521186 9.54167 -4.1423855 -17.590906 -3.905498 8.405203 -8.005624 15.132452 2.721015 1.5327473 12.94915 6.932993 -3.5202117 -10.995227 6.739671 16.831827 -0.89603347 10.238236 -0.59629655 9.834043 9.440576 0.86083376 -4.0232677 3.2164342 8.349298 12.264457 1.2261872 -3.0752327 12.36846 -6.645818 0.9442585 5.8279204 2.6249702 -22.352795 -2.7481945 -1.755521 -1.2855383 15.697273 5.1310096 6.1728406 -8.02771 -1.4142637 0.7656057 -15.528699 -0.3359057 6.8507357 -7.2623425 12.336933 7.6197495 -7.5414104 -2.9608867 1.2342286 1.0797579 6.5950074 -7.0034795 2.3848875 -2.4294028 10.695031 4.8632965 8.590028 6.171773 -4.129346 0.23952243 -0.76345605 -6.073002 6.814585 -9.180084 -2.0107002 1.48259 8.122354 -5.7534046 9.914759 8.783942 -0.14987157 -0.6505641 -6.593361 5.630204 5.4376893 -2.080844 -3.3378038 -0.97188944 -2.1041703 -8.684277 8.782474 10.640125 4.9465904 3.442328 2.2160923 -7.559011 4.6898055 4.402172 1.6822685 8.336177 4.614786 4.3698635 7.0076923 4.5602593 3.1132245 5.0146785 1.7217498 -1.0789821 -0.80376434 -17.315126 -2.7293146 1.476733 -12.015557 -9.528783 -1.1509546 -8.393357 1.4558504 -4.3526564 -2.1320767 7.4355555 0.36096284 -0.14706577 1.5759736 -0.67024547 8.813111 -3.2881012 2.6296215 -1.7290263 5.898727 -8.083539 -3.1340559 -3.3327272 1.7982637 -4.594087 4.0720415 -2.6842127 1.1959598 0.37876394 8.617439 2.639167 1.7383509 7.3405185 2.2123208 7.3553405 1.9294636 -12.068977 -3.0275817 -1.7375598 -1.5803909 -3.8978753 -6.8549237 1.0500906 -2.8710315 -1.5115064 3.114274 1.0775865 5.6759605 1.3317119 1.151828 5.883964 5.4739475 -2.5337636 6.4697404 1.2529073 8.2327585 -2.3547301 2.3995028 -2.2076387 1.7748622 -8.014202 -6.625078 1.3661269 9.28774 -7.85028 -3.3864732 -0.3525083 3.8415923 -2.0932496 2.339095 -5.2975464 9.563444 -5.576756 2.1790457 -4.930466 -1.9365797 1.5816733 1.5503751 2.4255385	Mo(=O)(=S)-molybdopterin cofactor(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Mo(=O)(=S)-molybdopterin cofactor; major species at pH 7.3. It is a conjugate base of a Mo(=O)(=S)-molybdopterin cofactor.
4303131	-1.5900877 9.691246 -4.8586574 -2.2498598 -0.12260346 -4.145029 -14.139451 0.7612787 -4.693007 7.713426 11.409137 -6.820738 -1.8772398 15.061118 -1.1870729 -1.4991298 10.7221 -3.1732605 -14.216915 8.761838 -12.945375 0.29524842 1.4571646 -7.075624 -6.9399695 -2.0332456 0.34428114 7.0557747 1.8681222 -3.6692162 -5.3465753 4.830473 5.5641866 10.092184 -1.4976737 4.5334296 13.064913 2.2706256 -0.939474 -2.3924265 -5.5591145 1.7116063 1.4318349 -5.260241 -8.142113 -3.5647366 10.943802 -8.422361 0.040868603 -0.6959403 9.211783 4.743718 6.7357426 0.7984776 -1.8004671 6.5826325 -1.2909724 -9.450156 -7.946241 -2.8769016 6.415623 -1.1075011 0.3328554 3.542624 -2.4885182 1.2705867 1.7054111 2.6733541 1.441829 5.4132586 -3.452311 6.9525995 -3.592088 -0.26129043 -4.3576975 -2.5699203 -1.5113046 7.084473 13.3794155 3.6541781 8.8545 -4.736324 1.9197493 2.099285 1.9596187 -5.6701665 3.2302585 0.4206811 14.2222595 -3.6973736 -10.657614 -15.327393 2.2387521 0.14919585 -1.4303011 4.566373 4.6849394 -1.338509 -7.0290813 5.491774 1.9692717 -6.9285064 -1.6190821 -2.6301537 0.024353802 4.447524 0.793287 1.7127379 0.2303975 7.538347 -6.2465577 -1.8211865 -2.3249223 -6.356005 2.21553 -7.0175123 -4.0779905 1.6437005 1.367253 5.7740707 6.432498 -7.596239 -9.83186 -3.1102219 5.390202 -8.624559 14.062589 9.80956 1.3349253 7.256358 7.4550924 -4.264466 -17.243984 6.017785 13.143608 7.495758 -0.18353698 -6.6203375 3.628104 6.578169 -2.8293009 2.6417341 2.4247131 11.263977 12.691034 -14.841573 -8.88795 7.9563894 -9.359893 4.5707436 6.851212 -10.057456 -11.556468 6.5555425 -4.501612 -3.2900755 6.4258337 6.7878466 0.64387155 -9.538091 0.80953753 -2.89048 -8.237479 -0.49321982 -2.3519225 -7.0681863 18.141294 0.4333852 -3.845379 -4.0303364 -3.700853 -4.7283626 15.058847 -1.2579271 11.501027 -9.185044 9.699887 0.8663391 -2.9341085 5.6215386 13.148007 1.5588509 -4.072183 -4.072153 11.190211 0.2834128 -13.682249 6.1188517 2.1065 2.7263007 19.231653 1.6219702 -0.6593235 -12.146222 -2.7262754 -3.7212586 3.4047413 -4.0509725 -3.338751 5.2949715 6.3414354 -4.450558 1.668034 3.940293 -1.1389675 6.072314 -3.506235 -5.912581 11.351407 6.597783 -2.2515645 10.5594845 4.132198 8.795278 12.714151 6.3899975 -4.1435704 7.58473 -9.129851 -1.103293 7.6074767 -15.629747 -9.055765 -9.90534 -10.849855 -2.0657792 7.122897 -4.897268 4.955846 -3.6377814 5.1001744 18.188276 4.645297 -5.681701 -1.174818 5.157192 -4.7134633 5.6830883 4.7224526 -2.7000983 2.3110218 -6.494798 -7.4506927 8.5575 -2.7227585 -3.5156238 9.100323 5.395032 -10.98483 -0.1875112 4.509144 11.9908285 14.05105 -1.2600938 -11.266066 3.26003 4.8740616 -8.393227 3.2319388 -8.806165 -4.6745195 0.035563923 -9.1119585 5.0461035 -11.062416 -4.903432 -0.8724325 -0.043811396 1.6156913 4.195034 4.4202843 -0.33602646 7.4425025 10.28525 20.53944 -9.571503 4.010438 3.8873417 -3.9601362 -4.661229 -12.831679 -4.490643 -11.041423 8.778877 5.281454 -3.1615129 -1.643964 -7.856218 1.6126183 2.3587182 6.2750144 2.99807 11.189339 -5.775086 4.7751694 -11.8707 1.181753 11.206533 2.4128854 5.542035	[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydropyrazol-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is a member of the class of pyrazolopyrimidines that is the amide obtained from formal condensation of the carboxy group of 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid with the endocyclic amino group of 3-methyl-5-(trifluoromethyl)-4,5-dihydropyrazol-5-ol. It is an organofluorine compound, an aromatic amide, a tertiary alcohol, a pyrazolopyrimidine and a member of pyrazoles.
53356693	6.748706 14.88908 -10.049005 -9.2565775 -8.548513 -0.81425583 -16.055326 4.191454 -3.553686 8.530799 12.880437 -17.355803 5.789299 34.27547 7.5876417 -9.596181 19.275265 -0.89945453 -18.539639 5.8319435 -5.38197 -8.526804 -2.5927334 -10.621559 -10.704997 3.2268314 -3.1036787 17.230175 -6.8618937 -5.4176216 -4.2621655 4.780549 5.531116 13.258947 7.567299 6.5249534 1.6135956 10.566601 -0.40028062 -1.6273794 0.04372129 -3.8619077 2.0503078 -16.0176 -1.5937117 -6.805967 7.638249 -11.137267 0.094781816 5.9939823 9.390598 -4.221296 8.897199 14.588974 4.4354153 13.249642 -3.5500162 -3.089707 -4.2286515 1.5460663 6.5225425 -7.780361 -10.254773 13.51004 -2.8940563 -4.5052304 1.2913406 9.858218 1.4937199 -0.31423783 7.736872 1.5247213 -14.329474 -5.015559 -1.5522034 -1.758451 -7.599463 16.781128 19.723858 13.839237 3.500744 -8.702788 5.291321 8.268957 2.3067112 -0.71089756 -2.53945 -0.65331376 12.380036 -12.127314 -11.070146 -2.9772325 3.581015 -4.2705145 -1.9127791 6.8101816 2.9761827 2.8550127 -5.9348626 5.8504057 4.1906834 -25.289036 -15.19509 -6.516188 -0.02040936 5.6441336 5.1588817 -8.253492 4.2839985 2.7951858 -6.711136 3.3480058 -12.43431 -8.546016 5.519722 -6.768118 1.1776133 -6.8467326 6.49014 15.686003 12.825262 -4.935907 -8.909403 -5.881253 11.394606 -14.848817 14.756249 0.60044897 -7.102333 8.820392 5.8121147 -10.813276 -16.071886 -5.477549 22.637945 8.352507 2.843124 1.6205969 16.41219 12.474203 -11.806909 -5.1736345 -6.628618 10.666188 6.743128 -14.608525 -7.1320662 3.208053 -16.405079 4.169484 1.8991718 -6.2476172 -32.207867 5.1865067 -4.4124475 -2.5190754 6.2279205 12.677792 7.1735306 -15.088329 -0.94242245 7.4031625 -4.8294063 -9.47279 5.5447297 -0.11966854 8.046495 8.357788 5.062812 -0.8839289 -3.964886 0.99121356 6.167628 -4.9260674 3.4445543 -5.7224855 9.916285 3.0297854 1.6004236 10.330222 7.5773106 -2.3925273 -10.1385145 -9.201842 14.599185 -7.481063 -22.270048 10.38263 6.695283 3.3214643 22.049513 6.9196725 -1.2014154 -7.130506 -3.103185 0.3030084 6.5360155 -10.55044 4.4129696 -3.3741786 -1.2246547 -7.157735 6.188698 6.077249 -9.185759 -1.1757162 -1.9416459 -9.839748 12.158481 3.9281719 -1.6399071 20.707726 8.975388 0.09930281 14.950734 -0.17440745 3.3602705 2.9352791 1.1301882 2.1352792 5.2603493 -15.426094 -12.29866 1.3218467 -16.861465 -3.2703338 13.737319 -13.44866 6.5902796 -9.941484 3.5595517 11.07187 10.018271 -20.439785 5.1329556 3.243608 8.681137 0.65412486 6.237152 -5.1983957 5.1286244 -7.1429286 -8.508334 -2.1782758 -5.012522 -5.4854016 5.758114 4.1173954 -2.0553815 -0.7419349 6.3192506 9.919871 3.6058848 3.8675258 -3.1032348 3.8670008 15.811041 -6.4494762 1.09653 -17.406712 -1.6186943 -7.9315734 -12.579617 7.3185873 -14.897562 7.9262295 2.7856107 -1.743607 -1.6476184 4.2303543 -4.7615685 5.123213 11.157997 15.742699 7.912175 -8.629456 6.7138224 14.2624235 -0.122454315 -11.048881 -20.715666 -6.735357 -9.544992 6.5777993 5.101606 -5.775339 -2.1946855 -3.8084116 12.064225 -5.832514 2.6902297 1.529495 16.287506 -2.6718502 1.2873838 -9.698284 6.615931 6.269733 0.70137036 7.346022	Trans-heme d hydroxychlorin gamma-spirolactone is a metallochlorin that is ferroheme b which is hydroxylated at positions 5 and 6, and in which the resulting 6-hydroxy group undergoes formal condensation with the carboxy group of the 6-carboxyethyl group to afford the corresponding spirolactone in which the oxygen atoms at positions 5 and 6 are trans to each other. It is a gamma-lactone, an azaspiro compound, a ferroheme, a metallochlorin, a monocarboxylic acid, an oxaspiro compound and a tertiary alcohol. It is a conjugate acid of a trans-heme d hydroxychlorin gamma-spirolactone(1-).
53344595	-8.375495 4.2737317 0.049020514 -5.755846 -2.3344653 -12.89399 -10.707439 -4.1549115 -5.131667 0.9467632 16.22435 -17.396416 2.8716 21.556412 9.807638 0.88333076 2.632896 -0.64642954 -20.886364 12.358157 -8.144514 -5.4707046 2.2622132 -11.227836 -4.065957 0.40311784 -2.3266547 18.106565 -3.7530398 -3.084585 5.6767716 -6.2894425 3.5194154 7.958032 2.754475 7.1302834 -0.5618567 3.5995018 -0.20780307 -1.5732764 -2.033704 3.579412 -4.849547 -12.271698 2.4094286 -13.075709 11.300371 -8.515694 4.409918 12.064748 10.939841 -1.8632052 3.744737 5.8938575 1.0584449 1.8101561 -3.90375 -2.713723 -7.075601 -4.959998 -9.317516 -6.5771465 -3.2233896 11.569499 1.6412883 -5.731103 4.758299 0.28133312 0.69034827 4.7461033 1.4090935 4.145686 -3.604562 2.7099445 -4.6633973 -2.2852674 -12.133122 16.558445 10.360208 14.193033 -1.7875326 -4.8649936 -0.9439169 0.63929313 3.830651 -4.365136 -1.3577495 -5.228745 21.487543 -4.374152 -5.58305 -9.380072 1.5593648 -0.7004857 5.105381 7.299571 2.9786148 3.9182396 -6.2876143 0.11836943 3.4540029 -9.542325 -10.265501 -6.9489017 4.569243 3.4669826 -0.58308184 -9.411423 2.932316 3.9876254 -5.885867 -9.200135 -11.94709 -1.1124557 10.03522 -3.7560456 3.749221 2.2329245 2.5112448 5.778073 6.7602186 1.3853266 -7.205626 1.296551 12.356777 -15.532299 11.584488 12.333243 -7.375349 1.3084829 8.974336 0.9858592 -15.352217 2.7012887 12.677871 5.5453024 -3.9049935 -2.8318431 9.186471 6.063545 -9.6293545 -2.4431736 -5.0028806 5.0297766 16.170767 -17.29379 -1.3144506 -0.14269485 -8.328782 4.571567 9.347768 -4.8835855 -23.342243 6.396401 -2.9645452 5.898713 9.006084 3.0741255 4.6646686 -11.673802 -8.615949 0.69879276 -2.8132534 -7.845107 14.069049 -4.9636507 16.360373 9.850423 -4.2942195 -3.7357936 1.233122 6.6027966 6.6257925 -1.7677585 2.3497252 -5.4346848 10.38685 6.901936 -12.74569 -5.949447 8.229147 -0.7478377 -9.988711 -3.0559325 10.092196 -2.761511 -9.975884 7.567156 2.4627652 7.0500584 4.7996445 -0.3916465 2.329571 -5.2410355 -4.8732467 -0.69782454 3.6832178 -3.0401816 1.2990546 -2.823689 4.2459836 -6.2519946 5.857148 4.93448 1.7326343 -1.2612426 -3.2430055 -0.8630217 7.5818114 4.468719 -1.7670646 4.895325 0.020688638 0.04191032 3.6936376 3.9727595 -5.1764116 10.459532 2.298865 -3.567518 6.2164817 -13.3545265 -8.30023 0.62880105 -14.975062 -1.973996 10.629918 -1.9999679 -2.8603437 -2.4534976 6.5199666 17.189503 -1.0594031 -8.066025 1.2760143 0.8222223 -2.4483283 1.2957562 -1.6588576 -0.978629 -0.83646214 -3.6063337 0.1746669 -2.8798037 4.7512493 -2.0283277 1.6980605 -3.198111 -5.960653 2.5292275 -0.8050571 9.502629 8.265706 2.210824 -7.235044 -2.2098851 1.604759 -7.1322994 1.5842432 -3.9688935 -2.0398183 -7.274786 -7.1065454 6.5758805 -7.2083373 2.2768826 -2.4010217 2.2920353 1.7923968 4.800357 4.0901303 -8.938405 -2.002477 10.41509 18.799448 -5.661706 8.102852 8.152535 5.115822 -1.5480486 -15.175597 -9.087276 -14.121261 14.358287 15.1728115 -4.368813 6.4974585 1.2586734 9.643878 -1.6098261 4.2483063 2.9013188 13.458013 -10.980675 1.4449714 -8.567078 -3.2785556 -2.3560157 2.0396562 9.287298	(+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol is a neolignan isolated from the barks of Machilus robusta. It has a role as a plant metabolite. It is a neolignan and a member of guaiacols.
9858940	-0.888512 3.562512 -3.8387885 -2.3988276 -1.3547575 -3.2145283 -6.4522376 4.290386 -1.0255669 2.7359312 6.4513254 -6.9923234 2.493865 14.611357 4.6502542 -3.8158715 5.8476458 1.5606902 -11.821371 4.095073 -3.4370031 -4.115295 -1.0617383 -6.643939 -3.6567261 -2.8851979 -2.181967 10.033243 -2.2764993 -3.2562842 1.8286606 0.4264189 5.7980127 7.4869933 2.548007 6.6455474 3.4534981 2.0014617 -0.45803535 -3.4398003 -0.28318965 3.601702 1.1155604 -5.9250174 -0.43552005 -4.0672874 11.425219 -5.6751885 0.87867707 4.6200037 6.991611 -1.9583728 5.7977805 5.029775 -0.3940209 2.379092 -4.094702 -5.87121 -5.0186567 0.073171526 1.4501609 -3.1214886 -1.4877932 5.2636657 -1.8235955 -1.2355874 0.7528001 3.193482 -1.627857 2.8170388 0.029978186 0.8507587 -3.626006 -0.08750078 -0.83593357 0.60314846 -7.171133 9.296787 9.00644 5.5079694 1.4733402 -2.5850844 5.2630806 2.4717302 -2.4004686 -1.5121875 2.664335 -3.7793698 9.42021 -5.337207 -5.019725 -7.8308363 1.1360439 -0.29905516 0.25623044 4.222698 0.69611186 2.5552664 -2.8628397 2.4325309 -2.38758 -7.511836 -5.0750294 -3.540907 5.3477755 1.601687 -0.8192458 -1.8543391 2.940339 4.1014953 -5.2177787 -3.7614934 -7.006173 -5.8760166 7.054341 -4.199178 2.6399336 0.6246892 3.0104394 8.250702 2.7686763 -0.8263215 -4.682652 -1.5334969 8.379278 -8.896161 9.256606 6.2568207 -1.0216842 5.4399066 4.6937127 -0.5807912 -10.203763 0.12217496 9.095584 4.34269 -1.0851305 -2.3354578 4.1967707 8.0709505 -4.621469 -2.8821425 -1.268543 6.7252398 8.688724 -7.4032826 -3.2833185 2.1061466 -10.177249 1.0847838 6.514109 -4.6785064 -16.651787 3.6758986 -2.3422108 -1.2962844 3.0862167 0.41133106 0.6914324 -10.111553 0.17022392 0.23105636 -5.8472495 -3.7028139 4.4392347 -2.240558 10.056452 5.94361 -0.8254836 -4.151974 0.48917133 -0.16099906 6.5416255 -2.2047932 2.5723896 -3.8689222 5.0354376 3.0090563 -2.7679589 4.143502 6.157024 -2.2704227 -4.612344 -2.1327562 4.420201 -1.9928468 -6.544854 4.375143 -0.21290484 -0.24492653 8.711571 -2.6548715 -1.9485133 -2.5920377 -1.9814836 -1.5651726 1.6666222 -4.928054 -0.10649094 -0.50545883 3.6652129 -8.312101 2.0491567 3.0042257 -1.0230235 4.2037344 -1.967638 -3.5971222 8.019662 1.6721928 1.5210115 8.787746 3.73591 3.4149666 7.1210084 5.504742 0.22898094 4.977704 -3.6332366 -0.6045122 4.789612 -14.165353 -7.250509 -4.8839664 -8.9485445 -1.8941829 7.9417133 -6.4086385 4.9306912 -4.5601034 1.5802727 8.982449 4.937429 -3.8031082 -1.0624864 0.7349371 -1.9745904 2.557917 2.6611826 -2.1753097 1.801497 -8.153642 -5.7464886 -0.23151386 -0.245323 -1.7193009 6.7560163 1.1333828 -5.8507614 0.9564004 2.9611626 8.043009 7.958003 1.6812086 -5.727697 0.3888315 4.090149 -5.0047116 0.33456302 -8.129842 -1.8097593 -2.301424 -9.244605 4.500999 -9.793193 0.38020104 -3.6185384 1.0060024 1.678063 5.9265122 2.2466626 -2.4410565 2.0097027 8.690931 11.308412 -8.291688 3.4935317 6.6034737 -0.47649828 -1.7751149 -10.2967615 -6.462345 -6.165692 9.364749 4.222483 -3.6615415 0.72324157 -1.4688293 7.3918805 -0.44027552 1.6046164 1.8784899 9.251189 -5.330098 2.066187 -6.7752924 0.72443014 3.5404632 -1.0252624 3.3766425	SB 505124 is a member of the class of imidazoles carrying tert-butyl, 1,3-benzodioxol-5-yl and 6-methylpyridin-2-yl substituents at positions 2, 4 and 5 respectively. It has a role as a TGFbeta receptor antagonist. It is a member of imidazoles, a benzodioxole and a member of methylpyridines.
21889526	0.83368766 0.99821347 0.10886696 -1.8364176 -0.9986163 -2.6168098 -0.9255207 1.0134463 -1.5948054 0.6380585 2.1107814 -3.122738 0.28496578 -0.70701396 -1.8776791 -1.7369338 -1.7490267 -0.6268543 -2.494221 0.94589746 -2.9414797 -2.4409988 -1.0813956 -2.034723 -0.74338186 0.98319614 0.22099473 0.5609175 -1.0037819 -2.5204406 -0.12452982 -2.4328253 -0.14450529 1.3895297 1.8899534 0.58985287 -0.9478963 1.605899 0.6485396 3.0771923 -1.2583512 -0.807129 -0.32397476 -0.33586565 -1.9294236 0.62611455 -0.5322448 0.4623435 -1.0940295 1.3953757 2.3369803 0.2822857 0.20420182 1.574707 0.77120245 0.09785127 1.1582944 -0.7120674 -1.2825752 -0.6817244 -0.5951335 -1.5978681 1.5379763 2.3754435 -0.8729913 1.457283 1.4006263 0.74586004 -0.33568168 0.33264053 0.32750714 1.3352461 -2.407791 -1.1315368 -1.7220259 -0.16344449 -0.7321901 0.20169678 -0.41298404 1.4636877 -1.7112207 -1.1748977 -0.7192733 1.2252849 1.3677243 -1.1799659 0.01900221 1.4850967 0.77796185 0.48869064 -0.37525123 0.67400664 -1.1244229 0.5313144 -0.996036 1.4541159 0.66306996 0.083709255 -1.0035633 0.13084549 1.3936541 0.012649991 -1.0043119 -0.858185 -1.1851742 -0.8067036 0.5501008 -0.2352562 -0.7544526 0.45254606 -0.6797752 -1.4514523 -1.9544737 -0.12980677 1.21593 0.059199214 1.6976677 0.7619282 1.8472965 1.3088171 1.4404811 -0.75409776 -2.1062152 -0.2981711 0.5876686 -1.414895 2.2306843 2.6549492 0.52332485 -0.47023997 3.2881227 -0.12963249 -1.7829753 1.5796843 1.8865964 0.3210854 0.35270292 -0.010614082 3.2396417 -0.41706157 -0.2514451 -0.03796293 -0.36954266 1.5962694 2.8393133 -2.344232 -0.49775982 1.668131 -0.32897344 0.7093482 -0.025233597 0.28511944 -2.596385 -0.20154825 0.20827883 0.24385098 2.2083495 1.1597763 1.1701223 -0.55128247 -2.1313083 0.4784901 -0.6382151 -2.3119936 0.8034975 -2.6536603 2.8205066 1.5013149 -1.4459387 0.53402674 -0.20981887 2.0658987 0.21484855 0.34603673 -0.3124898 -0.56536865 3.2271104 1.9114062 -1.1683214 -3.9111679 1.9320503 0.0051691886 -2.1099749 0.0005428158 1.6608157 0.033883274 -1.5151255 0.08608329 1.3420769 1.4659697 1.7916945 2.7732666 0.5879333 -0.85194147 -1.1591604 0.54714084 0.775829 0.89575267 0.12988299 -0.98801637 -1.8069425 -0.8469251 0.85040146 1.250513 -0.004245423 -0.24882248 1.4537424 0.2326768 1.3462543 1.31976 -0.29389265 -0.280781 0.1564557 0.30699235 1.1976191 0.7621057 -1.4822986 -0.85170454 0.504602 0.40383464 -0.54949963 0.39893126 -1.6283994 1.3308446 -3.9518669 0.028162822 -1.1071856 -0.43252498 -2.2612705 1.1408087 -0.14464392 1.9897956 -1.2509042 -1.5088812 1.5722827 0.39358905 1.9796276 -0.89492935 0.19450428 -0.36485946 0.9485005 0.27173454 0.44355536 -0.2480963 0.59462225 -1.0634164 -0.12440208 0.3230664 -1.3196821 0.28861552 1.6708969 1.1361129 -0.8756911 0.9501217 -0.84673023 0.31667447 1.691999 -1.7623957 0.670078 -0.33695057 0.6301298 -1.1784651 -0.005919844 -0.36681712 1.2502897 0.8039471 1.1455733 0.71180946 2.5584605 -0.37337404 -0.61720246 -0.37274468 1.7587689 1.3982756 1.7120003 -0.6040824 1.0604974 0.032916665 -0.23416796 -1.0082179 -1.666099 -0.76648283 -0.91534126 0.6585103 2.5089269 -0.37075502 0.9121142 -0.030621305 1.0753758 -0.3630223 4.2641315 0.44656482 1.6361325 -1.7857107 -0.54444623 -2.3567233 -0.42962396 0.6164716 1.0202767 1.1397994	Alpha-aminobutyrate is an alpha-amino-acid anion that is the conjugate base of alpha-aminobutyric acid. It has a role as a human metabolite. It is a conjugate base of an alpha-aminobutyric acid.
11086	-0.6550963 2.803026 -1.7624 -1.6967311 0.39825997 -4.0371523 -3.780476 1.6639116 -1.3309329 1.5442555 2.1391795 -3.0480187 0.17047597 1.7346208 1.5838516 -1.4891412 1.2918644 -0.45253795 -5.1529713 1.2712208 -1.3488097 -1.6520777 -0.5599351 -2.920575 0.64347106 -0.8853924 -0.3897569 2.9502344 -0.69416445 -3.2553134 -0.77061015 -1.0427408 1.3619019 1.6522027 0.2660497 2.7255182 0.88109756 1.4783614 0.89827013 0.66567564 -1.5445131 2.1800857 0.965368 -2.0652828 -2.097402 -0.53831524 2.4620762 -1.2726015 -0.8653454 1.4996588 3.4047544 -0.40418255 1.1624799 1.714086 -1.0253407 -0.8342441 -1.0678557 -3.0199075 -2.4646258 -0.9262452 0.5416257 0.21306096 0.25057638 0.80249834 -2.2738514 1.8319067 0.2674594 1.2693938 -1.3196073 2.3072255 0.66452307 1.5641799 -2.6631372 -0.01273188 -0.7841462 -0.48197094 -2.4562342 1.9669238 3.305983 3.8542006 0.5310929 -2.065027 0.13653703 1.2186546 -0.69514847 -1.1732137 0.41756696 -1.1688861 2.5971618 -0.5174892 -1.0600135 -2.5600667 -0.010871723 1.4082505 -0.18538827 0.54594356 1.0041467 -0.6523459 -3.321214 -1.0349344 -0.99375296 -1.6462647 -2.2660499 -0.9220715 1.3324274 0.29411966 0.5373719 -2.5436864 1.2930712 -0.029382676 -1.0787145 -1.8566346 -2.844581 -1.158346 3.668164 -1.3080571 2.4138205 1.4847656 0.706953 2.9970553 0.3469566 -1.1659968 -2.0816357 -0.4091624 2.857738 -2.5754137 2.9205265 2.504994 0.27302706 0.75099635 3.252174 0.8835619 -3.8523598 2.197258 2.8469884 1.180627 -1.5366763 -1.7678678 1.552974 3.0329156 -0.22575843 -1.0831237 -0.889437 1.7343037 4.7739916 -3.5520175 -0.6251203 1.1972684 -2.9056282 0.4689976 3.8570986 -2.341542 -5.8180523 0.77799904 -0.38008192 -0.26605153 2.0382931 -0.13105251 1.0031288 -3.8127227 -1.1332467 -0.88315624 -1.682627 -1.526592 2.5173874 -1.7711726 5.018971 2.5661643 -2.4399104 -1.6357163 -0.17970632 -0.38513947 3.4798155 0.380933 1.7988322 -1.4998432 2.7829409 1.0617286 -2.0751703 -0.9866278 3.581086 -0.70883447 -2.7819154 -1.450496 2.0545802 0.5933067 -4.0492897 1.3244686 -0.35651246 0.0515804 3.7416637 -0.75765884 0.09926756 -1.1548865 -2.7658443 -0.97120804 1.5292592 -0.080801055 -0.3949945 -0.68811786 -0.750815 -4.321577 0.08899903 1.7093656 0.20532721 0.39790124 1.6470273 -1.5032085 3.7653463 1.7181567 -1.0815468 3.8952358 0.870815 1.3478831 2.587442 1.073632 -1.2581455 1.5363486 -0.23626922 -1.7144425 0.88107955 -3.336393 -3.5802329 -0.5635046 -3.7779653 0.6877085 2.6070364 -1.0363398 0.42055175 -1.2729894 1.3744619 5.039279 -0.3918542 -1.059976 -0.5238929 1.0177524 -0.7382743 -0.88867694 0.85352695 -0.7853875 0.09814716 -1.2324787 -1.1080959 1.1176286 -1.2747567 -2.4044592 1.956564 0.22426727 -1.6355387 1.3486936 1.2646549 2.2053134 1.3547368 -0.50069577 -1.785587 0.7445086 1.3444116 -2.0900633 0.91041934 -3.1712425 -0.35806805 -1.8659786 -2.5470064 1.4559121 -2.2642188 -0.28113806 -0.7833675 1.6891562 0.39508295 1.9876168 1.1635656 -0.35245606 1.6100461 3.9068184 3.6397295 -2.563736 1.5865477 2.0852818 -0.17182979 -0.13130435 -3.238994 -2.64323 -1.1892123 2.5213187 1.0635475 -1.831372 2.7186441 -0.019382343 1.2909137 -1.3770461 2.2383318 0.31783304 2.3885474 -1.2937083 0.5217387 -2.9533339 1.11408 0.6885414 -0.42523193 1.9795166	O-aminoacetophenone is an aromatic ketone that is acetophenone in which one of the ortho hydrogens of the phenyl group has been replaced by an amino group. It has a role as a bacterial metabolite. It is a substituted aniline and a member of acetophenones.
60160562	1.5624449 10.248012 -8.592279 -9.878224 -9.206116 -6.864053 -5.1079154 9.69086 -0.5447886 10.620674 5.4918556 -20.525597 1.5204214 12.320473 3.2312622 -13.548859 17.90633 0.43490723 -23.166615 4.167719 -2.4576216 -20.954447 -8.811552 -10.182484 -8.247361 10.5784 0.687144 18.759434 -9.407716 -21.60735 -6.2691565 -2.271141 3.5066342 19.034964 10.000123 9.980379 -5.3382907 18.607979 -0.79159224 9.942839 -10.148136 2.5142684 8.330264 -16.532919 -17.73879 0.8572194 0.5240364 0.046246678 -3.942195 7.8676276 8.749209 -6.2270412 9.385557 15.9928255 5.930933 11.618371 1.6310816 -0.43031436 -2.4553776 -4.70207 13.240854 -14.485507 -1.710803 20.422611 -9.738875 -6.0034585 8.385425 15.094183 3.1276684 -2.8779578 2.357913 6.376726 -22.240246 -5.025938 2.3853812 -8.957736 -4.427419 10.767189 10.290594 16.185907 -1.3232676 -12.365054 -1.4102039 16.414457 4.5798306 -2.3393974 0.26470226 4.984818 11.011223 -10.8125 -5.9708214 6.1180773 5.580415 -0.22463319 -1.387513 10.237856 3.1604083 0.16294302 -6.8236794 -4.1579475 5.0012703 -20.103977 -16.149162 -7.0509944 1.4438452 5.363746 -1.1184196 -11.311591 -3.6531684 17.111652 -5.701822 6.757368 -15.052855 -10.742495 6.61311 -4.214324 8.285212 -3.2802186 2.7372885 20.021128 8.377535 -0.12222804 -10.9216175 -3.9866953 8.442927 -20.258512 20.005304 5.8247876 -2.741136 14.130445 11.466293 -6.2364507 -14.055263 1.3465004 24.583986 6.74478 3.6110654 9.953569 36.6653 16.855495 -11.790363 -2.6096716 -4.3808575 10.489312 11.136927 -25.613527 -16.837114 12.431033 -14.628935 5.0445848 0.9988292 -3.4295368 -31.312567 0.7414358 -2.7316794 -1.0046982 20.884073 18.807016 21.457706 -14.555578 -17.765368 7.448257 -8.14659 -10.555292 -1.8151196 -7.908561 23.445677 12.468009 -12.185142 2.2705495 2.211405 7.241453 7.6446986 3.0639524 -3.2981203 -6.807081 14.087521 15.441267 -6.1856704 -1.3568827 5.7660975 -6.664127 -18.110832 -4.064648 15.967999 -0.38923717 -23.05939 15.222023 5.8751354 8.266721 26.628084 17.694284 1.0481236 -8.026566 0.2930921 2.0590887 16.379402 3.2058358 9.135075 -3.3064768 -11.295501 -2.7794666 5.4858556 20.298414 -10.625871 -2.438798 11.260724 -2.3913631 9.1235485 9.738211 2.8127222 17.321707 7.0447197 -14.861903 21.21872 -4.237407 -10.301502 -4.887203 11.745213 5.1827607 5.8267083 -6.2469697 -15.066319 12.1664505 -23.64395 -5.582323 3.6457365 3.442801 -1.6958896 -2.3261256 3.9564147 7.369426 -5.869238 -20.37848 4.3466315 6.8087816 19.210209 -2.339107 -3.984406 -11.45027 3.3504493 2.8448124 -16.030733 6.5648184 -4.808509 -18.00795 5.4141126 7.342613 -6.521808 -6.7021084 20.969524 3.863708 -13.253166 3.5685618 0.7186704 6.460085 20.549091 -7.3684106 -1.452123 -16.497566 -1.9965336 -17.999369 -11.0259495 6.435873 -7.092971 4.230346 7.0683517 -6.417827 6.9082274 -10.132779 -7.436859 7.724065 13.050441 19.392305 9.574761 1.4646422 -5.0698023 5.828191 -11.112628 -11.877468 -17.222126 -1.5283787 3.9076102 -3.7647781 8.138598 -8.183771 -8.126266 3.6642256 20.318924 -3.4798336 19.379944 -6.661787 22.568169 0.9349159 -5.4659476 -22.084415 10.077169 0.33774525 15.461534 16.966322	Precorrin-7 is a precorrin containing seven C-methyl groups introduced into the tetrapyrrole framework. It is a conjugate acid of a precorrin-7(6-).
545303	2.3810906 -1.5344622 -2.6989093 -0.46449727 -8.159273 1.1952077 -0.46777976 2.06803 1.208591 4.0297184 6.0685353 -2.1426916 3.173586 9.334963 2.9544876 -2.9366376 11.170795 0.589344 -8.206943 1.2384175 -3.7465243 -5.0879745 -0.5994184 -3.4865801 -5.101011 -3.6423533 0.7828672 10.634372 -3.4180703 -3.7977471 0.2713722 0.18163343 3.8270655 9.144969 4.662632 4.8303256 4.6181197 -0.41742855 -0.96585035 0.70775497 -0.050859362 1.2919723 4.7442555 -6.4551873 -0.77620167 -1.9701878 7.1481605 -3.6137123 -1.2038962 3.3638783 5.4950852 -0.99496984 4.3606772 2.4092112 0.3538545 8.508193 -1.2117769 -2.7726269 -0.009444624 -1.6023496 4.644641 -3.671835 -0.59315836 6.3330765 -1.658363 -1.841012 3.929156 3.5320406 0.74321175 1.8145065 -1.62577 2.4195275 -4.030686 1.9765339 2.747635 -0.34809917 -4.300352 5.2380786 5.8557158 4.5358906 -1.2703348 0.87397563 3.2013636 6.1796184 1.0764872 -3.18168 1.5630119 -3.2971654 8.180023 -4.165267 -0.4540019 -3.5439014 1.2235023 2.6629353 0.13880035 5.8643265 3.8435822 3.996854 -0.31557548 1.7059066 -0.96701264 -3.4451432 -0.16851842 0.69444084 2.4472685 0.5774337 -3.6575866 -0.47635257 1.2502407 6.3103194 -5.994364 -3.3327742 -4.6547403 -5.108718 -1.2586987 1.5877339 0.25606465 -1.9398506 2.565021 5.625667 -0.5894586 -0.56838065 -0.4547568 -2.2678242 1.3840266 -7.0207353 6.2567005 2.6461632 0.098652706 8.254973 3.2546387 -2.4652622 -6.8453927 0.04973755 4.5603766 1.2526335 0.94435257 4.68354 4.4142184 6.1373653 -6.2164655 -2.1697521 -0.3087294 3.9759767 6.061008 -7.394989 -6.2378197 3.7268605 -3.9927459 0.05128257 0.12938035 -4.7884054 -9.839605 5.594948 -0.7918398 -0.9961952 -1.0154881 2.2961562 1.3910952 -4.2547026 1.669511 2.6366317 -5.6170707 -2.4646788 -2.8295605 0.42519858 6.854852 6.700923 -3.6378312 -4.0348945 2.602102 4.814333 0.4818139 -0.6946877 0.24190778 -3.3701882 3.5245264 4.501804 -1.7235626 4.5870857 3.786292 -2.2617316 -3.145078 0.113182686 0.4592445 -1.5766237 -4.901584 4.6656647 -0.7803414 -0.01696854 2.2558463 1.7118158 2.3005114 -3.084297 4.604579 1.8406922 1.8226095 -5.380823 1.6032585 1.7416766 0.45322797 -3.4524763 2.006978 2.7132869 -3.6519737 3.8522897 -0.7831954 -5.1584263 2.8181307 0.41953802 3.423754 4.552616 -0.15466633 1.6850348 3.5024257 2.408931 -1.4680568 3.1628523 0.90264416 4.1771584 4.8285403 -6.3303924 -1.9344754 -0.6415192 -5.468995 -4.0067234 2.2032423 -1.4566834 3.2307577 -1.5749694 3.128152 6.2080746 4.3259234 -1.6203364 0.60183734 0.088879526 -0.5033699 1.0970277 1.1392417 -5.5307508 -0.9579084 -2.0843105 -2.150262 -0.88936293 -2.2880557 1.2579414 4.2603154 -0.053966876 -5.148891 -2.2985098 2.0336587 7.7778635 5.587472 1.238107 -3.2941036 0.63064826 1.2958013 -2.2039146 1.7093134 -1.5147408 -2.875337 2.3983665 -6.1525664 -0.7586114 -4.401657 -2.6044548 2.8374789 -0.033097297 3.7459195 2.1423395 2.5246954 -3.3581908 -0.4657387 7.3045697 4.8509555 -5.45372 -0.90124476 6.6905723 -0.5264669 -2.9758837 -10.104273 -2.7849245 -7.9445615 4.5143466 4.469913 -3.4379237 -5.990492 -0.09588049 6.9451222 4.7574825 4.693886 1.3967454 9.884416 -3.0879986 -1.081386 -7.997848 2.5235686 4.2288575 -0.6774953 2.243782	7,9-di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional tert-butyl substituents at positions 7 and 9. It is an oxaspiro compound, a lactone, an enone and a cyclic ketone.
16048636	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Silicon-28 atom is the stable isotope of silicon with relative atomic mass 27.9769265. The most abundant (92.23 atom percent) isotope of naturally occurring silicon.
135886640	-3.0402827 9.094288 -3.6456318 -5.775187 2.9545724 -8.70139 -10.199431 6.594795 -6.1450872 4.6544743 8.436676 -9.953916 3.5933726 13.239653 7.423374 -5.8406286 3.1174726 2.1158855 -14.048749 5.2947993 -7.9139214 -4.295324 -3.3196843 -10.03236 -0.90173125 -0.9929583 -2.2107048 9.859705 -3.6990874 -6.1959076 -1.7611705 -1.5198753 5.764042 4.3131447 1.0785776 5.1740255 4.824399 2.4833121 2.3323195 -2.4484093 -3.7714355 3.2081382 4.723765 -5.9833884 -5.9297857 -5.908766 12.000759 -4.505136 -1.6587272 5.9310985 9.898179 0.87855065 5.0919733 5.9666953 -3.4241958 -0.20505694 -6.375866 -8.617118 -6.825196 0.24262144 -2.852957 -0.88057613 -1.6646272 3.3341281 -1.7124343 2.8789825 -1.648266 0.18627301 -3.0561862 5.3765316 -1.4339767 2.598581 -3.1154852 1.8505416 -2.699123 -1.0195292 -6.81447 11.974627 7.6569176 9.937414 3.0810304 -5.6746736 4.646567 1.1617748 -3.5525124 -1.2714657 4.2398815 -5.0266547 12.108452 -5.6132793 -2.1144316 -11.97612 -0.48851028 -1.3151462 1.1631649 0.79788 0.9054926 0.051654518 -10.877763 0.41644228 -3.7182689 -6.3091545 -9.505067 -4.728861 9.570716 2.504452 2.2888565 -6.6054673 1.8699704 2.7855816 -6.418314 -5.213898 -6.9098377 -5.2667775 10.5336485 -6.3003263 6.999656 -0.4006306 4.2841125 10.809553 2.158629 -1.3389924 -11.837047 -2.0955498 14.614253 -11.273712 8.756722 10.290245 0.95988125 2.093154 8.73807 0.72453153 -11.1525 2.2277014 12.37861 5.4689765 -3.310491 -8.266619 4.6723914 7.530012 -2.2571993 -0.17198598 0.6665091 9.452901 15.044822 -10.01901 -3.4710195 3.186063 -13.028565 1.4454787 15.9611 -7.8664083 -19.538706 2.9426987 -5.2831197 0.09797689 6.1922374 2.0375195 1.3874506 -13.287804 -1.1856202 -0.80850637 -6.8817706 -4.3990703 8.882591 -5.2061825 18.807281 5.145598 -3.4878325 -5.9776535 -1.913482 -2.9110327 11.364668 -2.7049944 5.1147094 -6.6541295 6.209368 -2.3595202 -8.3442 1.6137995 10.263079 -1.7685175 -8.818803 -3.8603299 7.9309425 0.9899893 -10.546604 4.951145 -2.5151563 0.60345167 14.581596 -2.7185333 -2.289265 -4.2894154 -6.844972 -2.865177 4.590263 -0.75551486 0.029964313 -2.4466379 2.447226 -15.58725 2.5233936 5.960056 1.0566764 2.1002228 0.80524695 -4.1674023 11.634746 5.2089214 -0.7926978 11.942016 5.1873364 2.2256033 8.345153 4.825198 -4.55999 6.523727 -1.6066424 -3.508013 4.7680717 -19.406107 -10.12653 -4.7651844 -12.866879 0.69603497 11.384689 -7.0374446 1.0366281 -4.7948008 0.3477201 13.217442 5.08696 -4.6920543 -3.4260898 1.5975235 -2.7482436 1.9985652 3.451097 -1.8455758 0.85826486 -9.885911 -7.5538087 0.55458903 -0.4396751 -5.2785826 6.3806977 -0.8735796 -7.5737348 2.3646789 4.3424625 9.043169 6.274596 -0.18209462 -6.312609 1.7299125 6.633864 -8.510361 -1.113775 -11.631639 -2.7079666 -5.158515 -11.286712 7.4520006 -10.606419 -3.18906 -4.0642114 1.9841955 2.403554 7.6391096 2.1741452 -0.8560272 1.6582483 13.4111395 17.682138 -7.7909904 6.671524 9.399651 0.6331455 -1.2148743 -10.314888 -13.215944 -6.538803 12.16693 7.8854985 -5.246544 4.338118 -0.7588252 9.162309 -1.0224309 3.3461478 2.3528588 10.607672 -2.9997466 3.9303725 -6.4717565 5.411722 0.16411826 -0.14296973 5.433196	Coelenterazine dioxetanone is a member of the class of oxidized luciferins that is obtained via formal oxidative cleavage of Oplophorus luciferin. It has a role as a member of oxidized luciferins. It is an aromatic amine, an organic peroxide, a polyphenol, an oxacycle, a member of pyrazines and a secondary amino compound. It derives from an Oplophorus luciferin.
145712530	2.0816529 5.154277 -3.320319 -1.591691 -4.593553 -0.47119343 -5.940399 2.9205291 -3.8154151 3.8077207 5.9754753 -4.0961766 3.3638716 13.062863 3.0684223 -1.804929 10.716146 1.2601936 -8.077719 4.307292 -5.8093357 0.79874206 -3.5011165 -7.6616235 -4.2092047 -3.4869666 0.48961154 10.739505 -3.6810985 -1.0092502 -2.0964298 0.20531455 4.408942 6.1583247 4.804698 2.9177268 4.6940928 2.165297 -0.30952775 -1.1346481 -1.2314324 -1.8667011 2.801309 -5.0383453 -1.1294475 -1.6021032 7.5759525 -4.762363 -0.87226987 1.9175193 5.4053893 -1.8062707 3.7288046 3.2279208 -1.572362 3.3522303 -3.29094 -3.4782095 -4.851056 -0.9139618 0.82746005 -0.56245863 -1.9640044 6.563033 0.076337814 1.9877038 -1.605414 2.163794 1.4619246 0.73599637 0.39342904 3.72285 -3.5118573 -0.90766925 0.38322353 -0.97092515 -3.8990552 9.668197 9.001826 7.6033974 -0.7500641 -3.4391227 2.6373236 5.2913637 0.06867714 -3.173441 2.3269372 -2.5336137 9.694309 -4.4775014 -1.9639797 -4.131064 0.92406595 0.8725996 -1.7941556 5.017776 -1.73197 -0.402583 -4.3814116 2.0764356 1.3971364 -6.2671866 -6.049145 -2.5111597 3.379686 1.6069969 1.067366 -2.0179768 0.7622991 3.8674743 -2.310476 -3.6685903 -5.218455 -3.059309 4.3490663 -4.516645 0.3070428 -2.205863 4.081182 8.039598 0.97170556 -0.5930774 -5.73744 -1.7278404 6.0115037 -8.190426 5.9120016 3.2218294 0.77636594 5.8837786 5.166503 -4.542758 -11.940626 2.6514268 8.824952 2.327692 -0.38084278 -1.6883764 4.3740063 6.3806033 -5.7693853 -1.6406066 2.6874647 7.730472 6.954225 -4.9359775 -4.1697955 4.9039235 -7.271546 3.32547 3.3056378 -3.2463398 -14.360962 3.476584 -2.2292786 -1.572758 2.3828738 3.7701972 2.4823048 -6.545615 -0.42781273 2.258345 -6.802821 -5.0646725 0.044329472 -3.4330752 8.626901 5.998553 -0.8075549 -3.0951784 -3.9566424 0.31569645 3.9506085 -3.5441887 3.318538 -3.5065806 2.7301521 0.94148284 -2.8460245 3.3527846 8.261181 -2.830897 -2.6589816 -1.68271 6.2840533 -4.7523265 -7.659518 3.7348592 -0.44401217 0.8056119 9.545229 1.718985 1.4125904 -3.8005085 -3.2912385 3.0171552 3.7781303 -4.9843926 0.78493816 0.90768003 3.757824 -6.6530294 4.6945395 1.6211349 -1.3600572 2.6007566 0.87824273 -4.8634152 4.525024 3.27334 1.018502 8.362291 1.8368657 1.0871764 7.7965226 0.8555759 0.4676832 1.0185492 -0.56478024 2.02713 5.1329556 -8.910377 -3.7051632 -3.4003322 -10.336185 -1.7939636 4.3636494 -5.926726 2.3580966 -3.0761335 0.22255394 4.524205 5.8337407 -2.237268 0.35053277 0.2285354 0.04018545 0.8743551 2.5892282 -2.1888564 2.380289 -6.938873 -3.5170631 -2.366859 -3.6508517 -0.24352863 3.6017392 1.3045171 -4.0802727 3.3594139 4.3260994 7.1528683 7.1823983 1.3736589 -3.9546971 0.806301 4.5686874 -7.8970985 1.0264874 -5.93184 -2.5727413 -0.2967077 -8.845329 0.44645226 -10.069452 -0.68478036 -0.20175627 0.10915798 4.103811 5.225745 0.6858381 -1.4684842 0.7814907 9.053024 7.801713 -7.619816 1.3086102 6.6487207 -2.1313782 -5.564736 -12.360953 -6.4910502 -10.53222 4.6665506 3.7701664 -5.6437645 -1.6214944 -1.6660335 6.616932 0.91612256 1.7488822 1.3506863 9.548499 -2.9281979 1.6895988 -3.739078 2.1138644 2.6450896 -0.9194391 2.0042908	1-hydroxy-3-{[2-(1,1-dimethylallyl)-indol-3-yl]methyl}-4H,6H,7H,8H-pyrrolo[1,2-a]pyrazin-2-ium is a member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a (1-hydroxy-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-3-yl)methyl group at position 3. It is a member of indoles, a pyrrolopyrazine, an organic cation and an organic hydroxy compound.
164999	-4.459927 9.433241 3.8763146 -3.6319613 1.9713213 -25.503897 -5.2910624 0.8271514 8.6814375 3.4318614 7.3909693 -13.961147 -7.8292384 19.83143 13.492582 -1.0339032 9.823687 -6.515879 -33.251617 14.88719 -7.790514 -17.542034 -5.902564 -11.631322 -4.9290357 2.7452168 -0.1552647 12.283805 -0.65164757 -5.642838 2.0174184 -1.3836292 8.138503 9.8738785 13.830541 3.0063684 -3.885047 10.112569 3.479946 -3.032128 -12.347613 3.1696935 -3.135978 -6.4913216 2.1851275 -1.0276256 7.9881825 0.683586 2.298747 24.8832 11.425186 -1.9228458 10.466675 3.7774198 10.416599 3.395934 -10.775068 3.9546068 -5.4624615 -2.4348824 -1.6269227 -9.211609 -2.6490393 5.3089685 -4.138339 -2.5522697 3.121637 4.7088547 -4.531608 -2.6132395 5.3681 3.294344 -6.7543197 5.065381 -2.4986603 -9.247027 -19.83276 21.128807 7.9553075 8.319693 -3.6360104 -11.130291 -4.4183598 1.3252653 5.086969 -2.674711 7.0224624 -1.162655 16.439041 -7.709765 -1.2572203 -10.230853 -1.418715 0.5002097 3.0211926 -2.8808143 8.692986 4.5423627 -6.0775185 -1.5774331 8.767832 -8.71438 -19.235687 -2.8929224 13.925352 4.879407 -0.85302705 -1.2740419 6.0239935 -0.20521617 -10.811565 3.5123959 1.9343653 -3.0686939 22.078596 -13.290558 -2.5184376 2.3402617 11.349716 13.76108 13.796556 2.1362906 -16.282965 -5.261969 12.724278 -23.113163 15.777795 13.617038 -16.36966 7.0805364 0.29234004 4.632897 -17.243677 9.862849 29.311937 11.320561 3.231221 -9.385998 16.096449 18.108974 -11.608966 -1.613091 2.074133 7.408548 29.863665 -12.905035 -8.148301 12.022941 -16.446293 4.1085944 18.513935 -0.6662243 -23.16771 5.1920714 -5.4196677 10.735537 21.136753 8.147585 14.070249 -12.481761 -15.681818 1.8130989 -7.34878 -4.391599 15.083278 -4.5565314 33.76083 9.174892 -7.2427254 -4.4457674 6.042887 11.138946 14.339202 -5.815647 0.92373204 1.5525308 14.525638 9.659788 -6.9080873 2.852189 -5.4259586 -1.0384997 -18.016771 -4.4753895 5.842667 -5.7774324 -2.4018252 -4.2191815 1.1337985 1.0186086 11.136167 3.0424352 2.4911842 6.7583566 -8.24022 5.691505 5.3305306 -1.715484 -0.50566053 -1.7214757 4.930015 -9.932756 7.965998 11.555536 3.4491453 -1.9990292 -6.1514735 -0.59189075 5.221972 9.311907 -0.4414487 5.59378 -6.9809666 -3.0269704 0.124653175 7.2179008 -2.825943 6.171615 3.9794173 -10.270866 0.6803602 -11.124999 -5.603895 5.250695 -8.284519 -10.311027 0.18520373 -2.118008 6.339683 -2.7723722 4.965999 11.65188 5.9736934 0.1710534 -7.616459 -0.9067485 6.639704 2.2905493 -11.045065 -6.8302245 -2.0906615 -9.808068 -6.2383027 -0.5526526 9.889843 0.9475123 3.2470806 -6.5477076 -4.3721848 0.9446534 2.473968 10.208738 -1.4645271 6.9131193 2.5997615 7.1442165 2.3920817 -18.482403 -4.1898894 -3.7568064 -7.093904 -9.801106 -1.8561537 4.923102 -7.134753 -3.4195433 4.5820203 3.6601079 6.8762054 4.991113 4.563575 -2.6229825 -1.0056012 13.471487 22.457417 10.335663 4.127348 0.4003121 8.590604 4.3621807 -6.6552014 -11.232671 -3.888095 5.8503013 14.639049 -12.271794 0.17824876 -5.3596845 17.209003 4.976253 2.6977284 -3.007961 21.462257 -3.6900277 6.924203 -15.169101 1.5335726 -6.9491987 9.522625 6.4601274	Cyanin chloride is a member of the class of anthocyanin chlorides that has cyanin cation as the cationic counterpart. It contains a cyanin.
129626788	6.167734 1.4289641 -2.643874 -1.3972793 -4.189898 0.63663757 -5.448309 1.2008249 -0.068973765 7.084304 2.5459008 -1.005582 2.322744 11.8659 3.0966587 0.0054415464 9.506155 -1.8200265 -3.6923516 4.4628687 -4.7472844 -4.1958413 -4.5631976 -2.9970694 -4.5851045 0.507588 1.0762573 11.04777 -1.7115889 -2.7312362 0.5985774 1.2330148 0.99854326 5.9021654 5.4836955 1.0405326 3.778333 1.6765368 -4.2623653 1.3141569 -2.5573742 2.1167088 9.610905 -0.9298086 0.13242047 -3.3552036 5.5284147 -4.0146627 -0.7966609 3.3814301 4.3457236 -3.1203337 4.424788 -0.7502678 1.8350227 5.660946 0.4575566 1.3494616 -0.4749684 -0.016022831 4.9695125 -5.0505958 -1.3552121 5.865249 -0.795212 -2.0664892 -0.35870254 2.3365488 0.5256841 -0.43165538 -0.41755807 3.3238506 -2.4088893 -1.8365802 2.7543445 -1.3818684 -0.89977545 4.219005 5.332139 2.1723979 -1.574003 0.18312532 3.6162894 4.828974 1.9161538 -4.2309375 3.1100335 -3.740253 9.534366 -4.085226 -0.49911642 -1.1785719 -0.5448096 2.2317243 -0.8758205 4.5128493 -0.6272147 2.6598997 -2.2933826 0.7298918 -0.06506601 -6.5329633 -2.651552 0.26273623 3.2517953 0.73709506 -4.6011934 -2.2041066 0.3838653 3.278925 -4.369397 0.22905666 -0.80658084 -1.840758 2.1611419 -2.9488618 0.69210124 -0.652619 3.8441513 3.8593225 0.92692864 1.22406 0.20298979 -1.6833571 3.1979644 -7.043084 4.802783 1.3450683 -1.5716553 8.03785 3.486106 1.5681971 -7.7006464 0.57127666 4.942858 2.2173214 1.8050951 3.8982942 4.115949 5.5951047 -4.666307 -1.1594998 -0.5961069 3.5736325 1.4765668 -6.1546154 -2.737199 2.8661637 -5.3118453 1.8664851 -2.9126923 -4.4416976 -5.980771 3.424217 0.87355256 -2.0915549 0.9267439 3.325405 1.9810255 -2.6910288 -1.9031286 1.0468847 -5.512221 -3.313216 -5.0671782 0.016544715 1.5090628 2.8162065 -1.5166512 -2.936374 0.22534725 2.5588844 1.1533723 1.6274315 0.13456377 -2.3044624 -0.9083794 6.3989244 -0.46925583 3.2201989 3.5131474 2.1778226 -1.504265 -0.06501324 2.4437695 -2.4605503 -2.766488 1.5084307 -1.32185 2.3008747 3.5377455 1.6369913 2.486823 -2.5998979 0.9475651 2.1083615 0.48958823 -3.5482297 1.1106489 2.5426614 2.98568 -3.016084 3.9472868 3.3631 -1.3586655 2.9989228 0.7488962 -2.5154827 1.9799179 3.8456426 2.7966897 1.3926846 -2.5899005 0.42499006 0.7746986 2.6927967 -0.24736643 -0.13525075 -0.65036607 -0.7936518 4.0047665 -3.780287 -2.1558142 -0.6246295 -1.7677524 -5.8608027 0.16201875 0.15267208 1.0533812 -0.25489247 1.1673487 0.74865866 5.103225 -2.6311674 2.3938143 2.2835245 1.3879796 1.2035143 1.8624198 -4.8909206 -2.3580203 -1.3900465 -1.7567456 -0.11340315 -3.0240054 0.7241984 1.6721244 2.3281152 -2.281689 -3.4608083 -0.14002338 6.0064716 3.5109265 1.3233474 -1.611602 2.8426294 3.6649992 -3.4762466 1.403591 -0.20339416 -4.918464 4.48193 -5.429288 -2.2692728 -6.710643 -3.2704232 1.1610376 -1.5504631 1.5454844 2.6625135 -0.25338048 -0.5894411 -1.7069707 5.1435537 2.0119586 -7.745245 -0.89362776 1.8270888 -1.4615808 -3.2628736 -8.335913 -1.1475155 -4.2571454 0.9783474 1.3027241 -6.398267 -5.2822986 -0.91923463 3.322678 3.3840368 0.97617626 0.4637779 7.958928 -0.6718811 -3.0957363 -8.620469 1.5065687 1.4266453 -1.5248516 2.9860222	(2Z,6E)-hedycaryol is a germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11. It is a germacrane sesquiterpenoid and a tertiary alcohol.
5282947	3.5074391 6.148269 0.46226746 -6.158813 -0.22741182 -5.0901575 -3.8564503 4.4887834 -6.510577 4.31816 6.142075 -7.266403 2.5843792 0.4137079 0.14400935 -4.394298 2.248776 3.944458 -10.175046 1.9133137 -3.7602563 -4.2485914 -0.4978174 -10.014964 -3.77351 5.175126 3.1833048 8.638405 -5.4100437 -5.9050217 -0.20799036 -3.449594 -1.5275756 5.7185693 8.549793 6.3389688 -2.0494993 8.42272 -1.2397213 5.4314837 -0.61714816 -5.783294 -0.1695543 -0.7573931 -8.175664 2.1829498 -1.6484951 2.1125166 -1.4692426 3.6541114 5.67338 4.170948 4.436294 5.27497 1.7552551 -4.6621194 -0.20839716 -0.11266304 1.6645699 -3.9290218 -0.13775116 -8.554495 0.8395331 9.675902 3.2977679 0.7739839 1.0947777 -0.91144425 3.3690372 -4.331822 3.183958 -0.7156702 -5.04214 2.8908753 -1.9899452 0.9282071 -2.9422274 5.553963 2.1844146 2.473194 -5.0317287 -0.750269 1.2192221 7.617484 1.4249067 -1.8894471 -0.35520628 0.8839145 9.458503 -4.647097 2.4907176 3.9661562 5.4538765 -1.0402079 0.16644505 0.70544934 -0.3650052 -0.38782978 1.5737 4.1540713 4.1768017 2.0083919 -5.1871066 -2.1096416 -5.4971642 5.2592735 -1.4920219 2.2468808 2.8207476 6.177839 -4.487906 2.1262689 -8.303215 -3.1836832 -0.44667965 -0.8782275 -3.4594257 5.3951564 4.7486916 8.764387 9.5899315 2.0075066 -1.6846579 0.64370847 4.3049216 -12.373784 6.6373477 9.265532 -2.187329 5.011367 9.0118685 -4.536379 -3.7116063 2.4619946 6.304838 -4.220179 2.4014196 1.5793016 11.910389 0.8797734 -3.918582 1.1764815 1.6156054 4.9765797 8.240045 -13.00731 -4.471397 7.313637 -6.227464 0.22640198 0.14174804 -1.7220725 -7.7185044 3.47713 -1.7802055 0.54799676 2.6798825 8.468964 11.860095 -0.9900085 -9.163725 4.4163055 -2.021581 -5.390304 6.5806727 0.25478715 4.891683 7.9397335 -3.255857 4.991938 1.1100048 8.428362 -0.952464 1.772109 -2.84614 1.2587866 11.411738 4.259345 -7.953769 -8.508255 2.1171837 0.7464158 -6.4257 0.6147164 6.2556267 4.2281165 -3.730783 -0.8873828 3.8437564 6.904033 2.9890642 10.445253 -0.68547136 -2.383017 1.6023531 3.4282484 4.0348806 4.1466765 5.241401 1.1786717 -2.3322785 0.85587555 1.674719 1.5714118 1.342187 -5.252328 1.1701871 -2.3801026 2.8543773 -0.4228443 -1.8225117 1.5997812 5.090308 -7.477582 2.865453 -2.5849283 -3.3670652 -3.9352415 6.552688 -3.3623784 -2.7446485 6.3363748 -4.3611183 4.44799 -13.809752 2.6689513 -5.576438 1.1891932 -4.3678813 5.9551435 1.4876225 1.670878 -2.064788 -3.672081 1.9719282 -1.3210545 6.9230113 -1.6909869 -4.907534 -3.7498705 -2.6873977 -2.1193838 1.9700406 -2.8621495 2.2394867 3.473617 -0.6005883 -1.490022 -4.359778 6.429484 6.298689 0.27082646 -0.8182154 2.537676 1.4373199 -4.1427045 7.3702803 -3.434662 -6.601377 -4.070505 2.9938765 -5.31459 -2.36046 -3.381393 3.0417328 2.3850458 4.8713975 -4.2860436 6.5697503 -2.5327358 -3.6346428 -2.8388574 0.979904 1.995997 0.54053366 9.178963 -2.2647004 -0.24075565 5.179412 -3.8877177 -6.42616 2.618034 -2.0603483 0.21148856 6.9327993 3.6622577 0.6233269 -1.01254 6.4940834 5.436016 6.543585 1.7052094 4.6806808 -1.226814 1.3238562 -4.4496794 2.8408797 0.8337472 3.81709 3.4421172	13-HODE is a HODE that consists of 9Z,11E-octadecadienoic acid carrying a 13-hydroxy substituent. It has a role as a metabolite. It is a conjugate acid of a 13-HODE(1-).
61808	1.275687 3.1336164 -2.882204 -2.5659063 -1.3591111 -0.14148375 -1.9010906 0.33322978 -1.765343 0.7860658 1.1719632 -3.275939 0.7823756 5.7524023 0.2377159 -1.7528353 -0.6514337 -0.5811398 -3.2975414 1.8246475 -1.7672896 -1.2975975 -0.40464443 -1.5461608 -2.5581603 -0.074657455 -0.6911131 3.0331771 -0.72262263 -1.6602587 1.3048488 1.0559595 -0.3914992 3.4370787 2.8193371 2.4271774 -0.091499954 -0.40503758 -1.5874358 -0.7677197 0.9198321 0.8136274 -0.6244209 -1.3676772 -1.6288856 -1.0926366 4.144782 -2.368477 1.3522428 0.6969915 2.0687828 0.1924915 1.7886096 1.7995203 -0.058585748 0.31068242 1.5431596 -1.9268559 -1.1755972 -1.4045167 -0.82717586 -3.1930277 1.598581 3.4486961 -2.3522136 -0.022406586 0.3693564 2.1131558 -1.6915051 0.0369218 0.11349894 2.6778262 -4.305749 -2.899434 -2.229152 -0.7470262 -3.4059253 2.153223 3.313785 3.4068897 0.2961924 -0.07170642 0.8387811 1.7359456 -0.30489194 0.2795597 0.84809965 -0.06398076 4.3387737 -1.7230664 -4.402044 -2.6789837 -0.5416563 0.7416332 -0.16202208 2.891004 0.4949 1.8847651 -0.4332681 1.5263474 0.31173462 -4.995929 -1.5503544 -0.43395585 0.68685144 -0.38228875 -1.1382885 -0.31386748 -0.704751 0.99981165 -1.438035 -2.281711 -4.2500396 -2.2740593 0.7735461 -0.9367308 2.141046 1.5226693 -0.95694906 3.2402399 2.4502182 -1.5897863 -1.0248699 0.95208263 2.2836797 -3.2016244 5.154907 1.10979 -0.33201042 1.8038462 3.1649609 -0.88813543 -4.6340046 0.1713246 2.459537 -0.8803576 -0.50577056 0.034243077 1.7461497 2.1831136 -3.2827365 -0.34890085 -2.6386616 0.74307466 2.202492 -3.647195 -1.4963852 1.7335628 -4.1798906 0.59416914 0.8907396 -1.8906108 -4.8719444 2.12228 0.29408962 -2.7595413 0.59769356 1.490022 -0.13070494 -4.3521194 1.2723842 -0.13698742 -3.0191276 -1.7316971 0.005335115 -1.177352 2.6714008 1.9834133 1.7037942 -0.8914972 -0.8970096 -0.049510874 2.3278153 0.25949898 -0.07297404 -2.319899 1.4673533 1.7035007 -1.6809536 -1.3437055 2.1447022 0.5660093 0.24693628 -1.1031321 1.9939237 -0.26372215 -2.0459015 2.648736 -0.2554283 0.08632623 4.1178455 0.5141826 -0.1404579 -2.021107 -0.056178644 -3.3345401 -0.526765 -0.81829846 0.1736315 -0.3815294 2.0322623 -2.1876667 1.4017973 1.9615791 -0.5632018 1.2706525 -0.05639585 -1.4283687 3.170486 0.17159507 0.88985705 1.9666904 0.8032973 2.89967 0.9310548 2.6417372 0.71747637 2.6330502 -1.235318 -0.5772865 0.51528436 -4.696644 -1.6678892 -1.5620482 -3.4939861 0.11433223 2.5188806 -1.8935875 0.02890376 -0.76462615 1.2870398 3.2946272 0.48571256 -2.8170888 1.6963886 -0.038223043 -0.78967214 0.31237605 2.1808374 -0.33500472 0.06527936 -1.5651314 0.19530281 -0.16383648 0.14851883 0.75229186 1.1277969 0.55867696 -0.85227466 0.029032879 0.4718508 1.6046538 1.839703 0.067174256 -1.1316919 0.14440049 1.2168808 0.6372965 1.1240716 -1.7265153 -0.59344816 -0.113074526 -3.3604228 2.1919086 -0.73270345 1.6316259 0.07563864 1.0996481 -0.053305894 2.1244173 -0.04396622 -0.3953119 0.5698644 1.569691 3.2146096 -3.3948362 3.044575 2.5656333 0.0065297484 -0.6187065 -2.2161312 -0.52782106 -0.71742713 3.1978073 1.2598208 -0.26699525 0.3736222 0.42540616 0.21291329 -0.9496112 0.8832499 0.5879444 2.315388 -3.015218 -1.1159055 -4.336041 -1.5064349 2.613024 -1.255828 -0.20526692	2-isopropyl-4-methylthiazole is a 1,3-thiazole that is substituted at positions 2 and 4 by isopropyl and methyl groups, respectively. A fruit flavour intensifier, it has a peach flavour with distinct vegetable and tropical notes. Also used in apricot, nectarine, durian, mango, pear and blackcurrant flavours. Present in Indonesian durian fruit (Durio zibethinus), red tomatoes, yeast extract, coriander seed oil, and roast meats. It has a role as a flavouring agent and a Maillard reaction product.
4842	2.4187872 2.3666525 -1.0975744 -4.970885 -1.6922433 -2.1956396 -3.642631 4.620366 -3.8252523 2.9119625 2.6263523 -4.5015965 -1.9511207 0.6249204 -2.6296515 -2.0284612 5.897879 1.6513346 -1.6997285 1.6059659 -4.6522293 2.5775096 -6.103807 -7.4316864 -1.112583 0.85221076 1.8890702 7.6306925 -3.2795055 -1.6513988 -0.6958689 -0.3716903 0.39364782 4.704013 2.1449242 -0.23570064 1.808907 3.7462847 -0.54552454 0.84627104 -3.4288557 -3.7363715 1.4120486 -0.25658754 -4.3395057 0.9329071 1.6201785 -2.7426267 -1.3942063 -0.18978213 2.8068187 0.20155129 1.1832515 2.2665155 -1.0435965 0.4585211 -0.42566758 -0.1582711 -2.2735705 -2.173428 3.0496554 -1.4484788 -0.12676935 3.502387 -1.1490427 1.114068 -0.03404215 -2.6568089 3.1078966 3.016092 0.025322068 2.0945725 -2.8625956 0.5197658 -1.5602535 -1.7583572 1.5596331 3.3640952 5.3071203 2.4691603 -4.4569454 -5.2448044 -2.2640917 4.2296586 3.4734538 -4.793813 1.3577538 2.7593985 6.997356 -3.473283 -0.5504953 0.030710125 -0.74939394 0.96177614 -4.2601852 2.8739753 -2.2391639 -2.75772 -1.1932381 2.6108186 1.5975937 -1.5108359 -4.476705 -2.8885684 -2.339594 2.1543136 -1.117605 -1.8182561 -0.78969646 6.3913035 -1.5004387 0.4352488 -2.403156 1.2556261 3.7828891 -3.2046492 -1.5533737 1.8871616 3.7486699 4.641801 0.8339656 -1.5957975 -2.147043 1.8249164 1.779001 -4.8186035 5.7647333 5.2857842 1.285813 4.415535 3.804652 -3.265772 -8.353294 5.877346 4.9818745 0.72587365 2.557841 0.77791834 5.859452 1.6778278 -2.2138262 -0.7312045 3.4588528 4.9477787 3.622081 -4.261191 -4.386259 7.538177 -4.249999 1.3095026 -0.1016672 -0.91354954 -1.2215946 -1.2768586 -1.1862226 -0.92789006 1.9586409 3.2057014 5.285211 -0.33934438 -6.280414 -1.9706964 -6.1841874 -3.3278544 -1.9113064 -5.674363 6.0013857 2.8113723 -3.1356425 0.8205268 -1.0598909 -0.6313395 3.523361 -2.4376223 2.1294029 -1.3140606 1.5984156 2.9946928 -5.600339 -0.98271346 5.216878 0.76547205 -0.81507593 2.4538229 4.4598494 0.927154 -0.9347639 2.1867003 -1.0123138 4.2217784 5.8960166 0.24625507 2.8424969 -1.9756163 -4.1445756 1.0313632 1.2816124 0.55744743 1.3433988 1.9746085 0.87371224 -0.89067554 2.1639106 1.6632142 0.914629 0.8943572 2.5280151 0.2197966 -0.8713635 4.7896833 -0.7629803 1.2168826 1.0215663 0.033440534 6.629779 -1.615616 -1.2536987 -4.493953 -0.8339344 2.6318395 4.9451513 0.104343235 -4.4848137 -1.9397879 -5.265068 -0.014148451 -0.32168847 -1.4844352 -1.9148886 1.0651927 -0.8113086 -1.3966565 -1.7507355 -1.6470292 2.5621655 3.2318747 1.7414753 1.0531021 0.35903412 -0.32346016 2.556765 -3.3772738 -5.026843 0.39037016 -3.1250322 -2.0204701 1.4330852 2.758348 -4.622722 2.450468 8.060997 2.484617 5.091621 -0.36901397 -3.4898317 2.34793 4.9710937 -5.966846 1.0139256 -5.7240515 -1.2459137 -3.3434663 -1.1176277 1.0880988 -1.930563 -0.17998308 -1.6678343 -0.23073122 3.6419985 -1.6659412 -2.4964495 -0.22460446 3.0768702 4.580323 7.068801 -1.4541478 -4.8699245 -2.8465147 -6.622759 -2.726489 -7.240109 0.89927006 -5.388586 -2.6662343 1.5144854 -2.0140958 -0.29497385 -2.3302617 2.138768 -1.3169229 3.8519661 -2.2976084 6.969111 -1.8559699 1.4770088 -6.520938 2.163863 1.5611626 2.4050872 2.8688307	Pipobroman is an N-acylpiperazine that is piperazine in which each of the nitrogens has been acylated by a 3-bromopropionoyl group. An anti-cancer drug. It has a role as an antineoplastic agent and an alkylating agent. It is a N-acylpiperazine, a tertiary carboxamide and an organobromine compound.
36679	-2.1801887 2.4824188 -3.2460172 -3.3735037 0.04002823 -2.8424287 -2.1714733 1.5312927 -5.280755 1.9511712 3.9789965 -4.5538545 1.2929535 2.3401847 2.9000924 -1.4166573 0.11777115 -1.5355682 -6.0211816 3.403009 -4.242206 -2.4785585 -0.6992494 -4.3153353 0.062028557 -0.21240251 -0.038525082 4.344549 -0.37595856 -6.6443696 1.5149893 -1.039223 -1.4987469 4.6517634 3.1397774 3.66218 -0.52993417 3.278029 -0.59341323 0.89201003 -1.6349173 1.833797 1.1702278 -3.0384243 -1.4759865 -1.3417834 4.564001 -2.814868 -0.32071537 3.7561915 5.0065837 -0.932333 2.765004 1.1675818 0.2809525 -0.63436836 1.3894901 -1.1954125 -2.4777496 -0.7027279 -1.8681378 0.12833533 1.771841 4.1888595 -3.4419231 3.0160792 1.2058641 -0.4731154 -1.6375358 0.13625555 -0.8081374 2.8735564 -4.3333144 0.64991206 -2.7626488 -0.42523277 -2.6066623 1.7375835 4.4342537 5.1574097 -0.8342563 -0.61047024 -1.0135455 2.0036356 1.524592 -1.8254125 1.6135341 -0.6432562 4.73615 -0.7995751 -1.9822217 -2.3147407 -2.1536312 2.4413476 0.6164793 2.4739208 0.17817375 0.1086745 -2.2052202 -0.001184985 -0.9682298 -3.6644502 -2.0868633 -0.7357172 0.98862004 0.7396905 -1.9750228 -3.4876964 -1.4539055 2.1358094 -4.77356 -3.5718753 -5.115903 -2.3302865 2.056523 -1.8303115 2.8879054 4.2394075 -1.9464593 3.8640525 0.8462405 -0.9209538 -1.0364112 0.38772982 4.408259 -5.2927575 5.3635173 4.922997 -0.18302763 1.3402731 6.074113 -0.45559826 -7.480371 3.5202127 1.5759158 0.76339 -2.1604156 -2.6483693 2.6589878 1.2450161 -2.8604379 -0.5684732 -1.3022953 0.30796665 4.5043864 -4.751675 -0.42357373 1.3125536 -4.383788 0.73689735 2.8800688 -4.362929 -6.4694366 3.2108736 0.56308746 -4.5362387 0.73309517 -0.8558656 0.9588969 -4.938159 -0.87234163 -0.75633514 -4.174333 -1.5718764 1.3971556 -1.8969175 6.2190733 4.8339443 -2.063437 -1.1002648 -0.21490103 0.730175 2.7786176 2.1505787 1.8205165 -4.3064766 3.0621607 2.3420231 -6.6791725 -1.8952849 4.8713713 0.13566566 -2.154653 1.6984829 2.2005496 0.5105686 -4.7560506 3.8222065 -2.3023088 1.0410464 4.69488 -0.37000373 0.41193843 -1.9448495 -0.7075 -3.3208945 2.3491461 1.1486912 0.6638493 1.1123323 1.3464835 -4.7474 1.2070683 1.3903474 -0.004312843 0.39260858 1.4545176 0.10454877 2.220458 1.9233257 -0.69493353 3.5432525 1.4613248 1.2524223 3.2657304 2.2492445 -2.1751506 3.391982 -0.85693425 -0.4697293 0.7141998 -3.6139286 -4.8034773 -1.1254077 -4.218157 1.4971733 3.684383 -0.44645277 -1.2414213 0.5010585 1.6423439 5.912445 -1.1880074 -2.8866758 0.61337316 1.9412553 -2.393405 -0.47855207 0.3014202 -1.143476 0.0976772 0.45041615 0.36644408 -0.24256809 -2.282443 -0.89540267 1.5446434 0.44450235 -3.782298 1.3383638 2.4684198 2.5992198 2.918212 1.1923723 -3.0265245 -0.017095033 3.1095045 -1.1694026 1.5063679 -2.209552 -0.23792204 -0.03209284 -2.666582 1.7313942 -3.0467932 1.9779358 0.6568527 1.3776387 2.1675313 2.8503 0.20993882 -2.677505 0.1928118 4.3950067 6.453049 -5.7553997 0.93496287 4.1839633 1.5322723 -1.3028051 -7.4273653 -3.3411324 -1.8778752 5.6977754 2.1732936 -0.6491074 2.6149273 -0.8099169 3.053259 -0.14632297 2.6610548 -0.45069623 4.7084694 -3.4711945 -0.92371386 -5.9217114 0.5928053 2.1830394 1.3927099 1.4514201	Isoproturon is a member of the class of phenylureas that is 1,1-dimethylurea substituted by a p-cumenyl group at position 3. A selective, systemic herbicide used to control annual grasses and broadleaf weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical.
137333889	-1.931128 2.4386427 -4.503832 -1.6771512 -1.6916943 -3.694279 -1.340425 2.3974533 -3.2970376 2.6558475 5.028949 -6.446506 2.1787589 5.3013644 4.71631 -1.9257638 3.4134097 -0.991044 -9.039659 4.1292553 -3.09739 -3.9041538 -0.055399217 -5.1061378 -0.31139904 -0.85898054 0.09972882 6.095761 -1.1590693 -7.1049676 -1.1152115 -1.7127783 1.0896661 5.4411006 2.9601011 4.1989393 0.006579101 4.294476 1.6741083 0.6955772 -0.56622565 2.7286887 -0.19205704 -5.3864903 -0.10126973 -0.3134925 4.649027 -2.9584167 0.48643467 4.1512556 5.0419006 -2.4084373 3.0158403 3.5596251 1.0617427 -0.8994944 -2.815621 -4.686122 -3.0855012 -0.98532057 -1.521928 -0.27306458 0.79484534 4.7846656 -4.0218883 2.9866405 0.0689836 0.33243278 -0.75567454 1.1326067 0.6473712 1.0978326 -4.68008 -0.2124618 -2.331327 -1.7756298 -4.5396185 4.05116 5.904442 6.8525577 -0.17559585 -3.0523043 -0.22184856 3.1998982 0.9492694 -1.0207381 1.884573 -1.394575 4.9367642 -1.3760145 -1.5688013 -0.49942103 -1.2108258 1.5194262 1.0030929 2.1767216 1.3510741 -1.2397854 -1.9543619 -1.229927 -0.70299876 -4.7007785 -4.287138 -1.6655204 1.9931091 0.77130175 1.3774692 -3.737913 -1.2661669 2.047449 -3.5074725 -1.4865637 -6.211536 -2.5021186 4.881556 -2.3567512 3.4183462 2.8542564 -0.010401338 6.349609 2.1782074 -0.92965823 -3.4227364 -0.703382 5.2134643 -5.9409533 5.9120836 5.7831664 0.61136276 4.2299013 6.962846 -0.59066427 -10.158675 4.430114 5.3743963 1.7306318 -1.2360947 -3.4466736 5.4968 5.4126253 -4.1890044 -0.76066446 -2.1480935 3.13761 6.776407 -5.5508666 -0.8693259 1.9244055 -5.1028957 2.2528358 3.349292 -1.5702481 -11.787122 2.379911 -0.28046164 -2.4984598 4.35492 0.9827385 2.145884 -6.7774973 -2.811809 0.53390986 -3.7152772 -2.6341405 3.6523018 -4.367901 8.236632 5.754333 -4.3869214 -0.5112766 -0.08121883 2.2876332 4.3205876 1.9896836 1.2706347 -2.2088819 4.8141537 3.168742 -3.4882555 -0.80546045 5.1188536 -1.4327822 -4.3572044 -0.54693365 3.2589958 -2.2354887 -7.4608464 4.9313164 -1.625334 0.09677011 7.0423145 1.379279 0.7477417 -0.6814765 -2.5089915 -1.403095 4.9845304 -1.0932101 -0.5106453 0.063171804 0.97297955 -6.4593754 1.7087396 1.4788901 -0.29068786 0.8416031 1.5600286 -1.1109419 3.692897 2.6684527 -1.6333529 6.2381935 3.8593144 -0.67449003 6.497711 2.189048 -1.5904535 3.7269325 -0.8559159 0.087248236 0.5369618 -4.122701 -4.657064 -1.342218 -6.5437603 1.7493174 3.677879 -1.9761214 0.65896595 -1.9148068 3.261299 5.6087074 0.0868448 -2.702598 -0.8932421 1.8607674 -2.0901067 -0.5796113 -0.19850682 -1.5215297 2.172636 -2.847162 -1.3262014 0.61640894 -2.4857845 -2.4421597 3.5094175 1.3035581 -3.076988 2.4247322 3.7759016 2.6981866 3.1109295 1.7281232 -2.7604418 0.13221818 2.4001997 -3.0119693 1.6454533 -4.821478 0.6896364 -2.6754901 -5.584045 1.0153785 -5.6199737 2.41461 0.29493797 0.52159667 2.811125 2.7072148 -0.21064115 -2.4109766 0.9529825 7.8902287 5.5366964 -5.3872156 1.1951854 4.586308 1.6784657 -2.7202702 -7.8007684 -3.4134204 -3.0172758 4.830656 3.0397172 -3.56601 3.4090118 0.23570845 3.969687 0.4575182 2.4137988 -0.10282554 5.533921 -3.5468445 0.84549206 -5.459255 2.0585816 1.8620042 3.3723016 2.9534757	BI00036838 is a member of the class of oxindoles that is 5-acetyl-3-methylidene-1,3-dihydro-2H-indol-2-one in which one of the hydrogens of the methylidene group is substituted by a 2,2-dimethylhydrazinyl group and the other hydrogen is substituted by an ethyl group. It is a DYRK1B kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is a member of oxindoles, an aromatic ketone, a methyl ketone and a member of hydrazines.
3698	-2.8461795 4.380312 -2.8096237 -0.66078424 2.434917 -5.6382456 -5.6539125 2.7050934 -0.68700224 1.3284047 2.164127 -4.9404893 1.3738761 5.83794 3.0180836 0.39200097 0.8265102 1.5136116 -7.5205836 3.385661 -3.393154 -2.114428 -0.33940917 -3.4888084 0.15605125 -0.27701488 -2.313611 4.2467594 -2.6943343 -3.5666857 -0.68055075 -0.32698593 3.4267063 2.6117208 0.8326796 3.597091 1.0796885 1.2911958 0.37573195 -0.031981528 -0.5991806 1.5615486 1.2480967 -1.8765279 -1.9442893 -2.106786 4.968507 -2.1688244 0.06439714 1.706 4.153662 -0.15448286 3.5607839 1.7087021 -2.043076 -1.7042611 -1.8795447 -3.7611506 -3.8498158 -1.1902176 -1.7134655 -0.65130055 0.40603966 0.522039 -1.9272113 1.3784746 -1.3263041 1.619623 -1.7264943 2.5715039 0.7578684 1.9301937 -1.5427498 -0.73707974 -2.0107615 0.8662186 -4.0494595 4.0732903 4.3912673 5.973792 2.3057668 -1.4287162 2.6561325 1.1401182 -2.2833674 -0.13162532 2.4064586 -1.4287939 4.637936 -2.6881983 -3.3992238 -4.435177 -0.89072603 -0.16992943 -0.12703618 0.45469728 -0.79036087 0.087469384 -4.6183825 -0.86866707 -3.2686636 -2.301365 -3.8942301 -2.479223 3.9599118 -0.47088563 1.4666002 -3.4658859 0.1259015 1.6704814 -2.1970944 -4.211261 -2.4101224 -2.6298501 5.848362 -2.8888524 3.679024 1.5389304 2.559299 4.7406745 1.7701797 -2.2371674 -4.973888 -0.24979001 5.514363 -2.9030967 5.196203 3.4923294 0.5891209 1.5523849 4.3496723 1.0735015 -4.676721 0.98600966 6.6645117 2.071748 -0.5587318 -4.1165957 1.8827828 5.720768 0.4601583 -0.36524507 0.029120082 3.1724632 6.965788 -4.0230255 -1.0094821 1.3122215 -6.0605326 1.274174 7.253374 -1.8500786 -10.061349 -0.27609968 -1.9970471 -0.85342336 3.7630975 -0.5972488 0.9738983 -6.347961 0.8733921 0.46153754 -4.1021857 -2.2686489 4.8757205 -4.804129 6.8811817 2.0096679 -0.48091245 -2.546532 -1.4673467 -2.214123 5.468467 -2.264749 2.9938643 -2.787151 1.5223365 -0.72459245 -0.9469988 0.37967476 4.1781855 -1.4596071 -2.4316354 -3.088851 5.269078 -0.95423335 -4.4716244 2.6402712 -1.2450433 -0.6930629 8.691454 -0.96172833 -0.49113166 -0.93201053 -4.6852455 -0.74306977 1.2100325 -1.0114675 -1.551265 -2.8387003 2.0040388 -8.161706 1.5737543 0.7302699 -0.2717425 3.8486867 0.8191999 -1.4599544 6.1240373 3.276449 -0.4677066 7.25964 2.6424863 3.713588 4.2552633 1.7197021 -1.3080077 3.372789 -2.6707175 -3.221191 1.3884907 -9.218028 -5.080629 -2.5486577 -5.191653 0.12262383 4.384862 -4.9129906 2.6467888 -4.2011175 -1.2133482 6.671846 2.1235976 -1.6782191 -2.1697564 0.9443533 -0.60764015 0.06565189 2.5457408 0.06999324 0.37693334 -5.8026547 -4.798665 0.8029036 0.08249034 -3.075887 4.5356426 0.16481523 -2.325202 1.2164572 1.7689823 3.164918 2.6982474 0.09623581 -3.418782 1.771555 3.3691957 -5.5393414 0.116007835 -4.21996 -0.8745199 -1.4344822 -4.52376 4.1588693 -4.7982984 -0.7461572 -0.84129536 0.61193943 -0.0027828813 3.5579314 1.548063 0.37606266 1.0849484 5.97698 7.924456 -3.0233562 4.431372 2.2333362 -0.64882505 -0.8452256 -2.4969318 -5.7355747 -2.3008332 5.2603383 2.7300541 -3.9783456 2.5513737 -0.57880384 1.9373568 -2.097291 1.776294 1.1970298 3.9779491 -2.2021127 1.426767 -2.2385168 0.87559265 0.2875185 -0.58879113 1.9767302	Amrinone is a 3,4'-bipyridine substituted at positions 5 and 6 by an amino group and a keto function respectively. A pyridine phosphodiesterase 3 inhibitor, it is a drug that may improve the prognosis in patients with congestive heart failure. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.
6992119	1.1296197 8.878044 -2.4236515 -3.977616 -0.11390455 -5.271401 -12.465778 2.681454 -6.158928 2.4203777 8.108649 -7.8521185 -0.098601654 10.661551 2.1388457 -2.05804 5.7960134 5.545609 -7.414809 5.1322002 -4.059291 2.6834466 -4.7282686 -9.888856 0.4014385 -2.0683289 -2.0092304 10.987689 -4.9967804 -5.0554094 -0.28474224 -1.0561818 1.3027202 3.9989944 1.6074843 2.9832382 2.3608968 4.362658 -2.2744884 -2.6389027 -3.1527665 -1.0928484 5.70303 -3.5818014 -2.3330495 -3.8597412 7.2879143 -6.124473 0.24925485 -0.38774765 9.320472 -1.0693307 3.9332728 2.0304472 -6.058235 -1.2968888 -3.5295024 -5.2955527 -5.8271666 -0.82132846 -0.41872713 -0.49184036 -4.463548 6.2134514 -0.14041919 2.3012648 -2.6876533 -1.908652 -1.4308162 5.578375 0.18502995 0.29466337 -0.5411598 0.6149564 -0.40755236 -3.6891901 -2.6528971 12.35087 9.401695 10.445961 -0.45243573 -4.8268795 1.413868 5.470353 -1.75167 -4.996041 2.2722936 -3.6968298 15.507527 -5.9433975 -0.314154 -5.599091 -0.52566534 0.46278748 -2.314202 4.818844 -3.682456 -0.93793863 -4.9595366 3.5849586 -3.808497 -5.3697476 -8.299002 -1.9205991 1.7375033 5.0472174 0.32985455 -6.593124 -0.02585619 6.1549325 -3.1481168 -4.0107484 -5.206465 -1.9914403 10.473046 -4.7400637 -0.073317245 2.011822 3.822096 7.4970026 2.362089 -0.8035614 -7.0398984 1.3322109 9.781899 -11.497814 9.588656 7.322583 3.3418248 4.670115 6.8961325 -2.051228 -10.850399 3.8444686 9.855424 3.909575 1.475632 -1.390696 1.0170827 6.4815927 -5.0059214 1.5652825 1.8249717 4.372448 10.840705 -5.880609 -5.2109365 5.8797894 -5.449654 1.9797411 9.2086115 -5.8443556 -11.100516 1.434748 -2.7385225 -0.5413891 3.113216 0.9125152 4.2131414 -5.9828234 -2.3416893 -0.30989605 -11.411519 -3.5120132 5.2343144 -5.277115 12.879007 6.0309916 -3.3323224 -2.737229 -0.4993512 -0.6992689 6.825694 -1.9412019 3.312849 -3.5726657 3.6038868 2.7007544 -10.340711 0.37861106 7.253622 2.3758233 -6.6034193 -3.0224736 5.1247888 0.103880875 -6.179797 6.536431 -2.0974476 2.7283833 8.157664 -0.43458018 2.0814612 -2.207848 -7.3203673 -2.3920698 2.7751336 -1.9584249 0.90490144 2.1122165 4.4362464 -9.872297 1.7025028 2.8841636 3.5098908 3.756761 1.7980726 -4.4313655 4.29149 4.5720344 -1.1110086 6.4796267 4.0353765 2.1839209 6.7330136 -0.7490534 -1.3363423 -0.80238926 -3.0759962 -1.9118521 7.1701326 -10.907234 -6.6885724 -5.813353 -10.567678 -2.5293121 5.8130608 -5.250424 1.7423152 -2.086233 1.1051737 7.8963294 4.289936 -2.1487207 -0.22391126 0.6218075 -2.0646 2.0843966 -0.0902861 -2.0566235 -0.33801144 -10.976048 -7.655209 -0.37698215 -3.7696524 -3.4391985 6.1153564 1.4108273 -7.957564 3.5089831 6.9601274 7.950429 9.006034 -2.7642994 -4.801285 -0.8087464 4.5479507 -7.748806 -0.11588204 -9.230521 -2.1302483 -3.8810325 -8.703005 3.5403965 -6.5436263 -2.887517 -4.0998597 -0.27186403 3.3255908 5.724521 1.7392163 -5.1505866 -0.3447961 10.975025 13.65854 -3.8007314 0.10848719 2.4472125 -3.384846 -4.5094514 -12.733722 -8.551318 -9.677633 6.0568395 6.1998267 -3.0025303 4.8619165 -1.0637797 5.8440766 1.1520925 1.8264403 2.3315754 12.187111 -4.2850056 4.483877 -6.7814517 2.4255114 -1.3142833 0.90112114 5.8740954	NAN 190(1+) is an organic cation obtained by selective protonation at position 1 of the piperidine ring in NAN 190. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a NAN 190.
70678614	2.1127949 3.2260218 3.2525053 -7.5374546 1.5388722 -5.512506 -2.3942432 5.3962564 -5.6225476 3.5656781 6.6500716 -9.217412 0.37035146 -4.4393353 -2.9808705 -3.8327017 -3.1873648 4.7875595 -8.306303 -0.88270247 -6.6704097 -4.3695292 -1.405045 -12.5610075 -1.3188295 7.857226 1.0137775 6.603763 -4.860326 -5.05066 1.3258637 -6.25445 -1.0268338 5.3626556 6.048691 5.5916066 -5.440766 12.865073 -1.4324347 7.62827 -2.876685 -10.304775 -0.64262605 -1.8363851 -8.821564 0.55259913 -2.3201003 3.7602947 -1.5552118 7.195932 7.2922177 2.97535 5.486464 4.9667535 4.053845 -6.6224623 2.5335145 -1.5997167 0.25418115 -2.3299716 -2.0506005 -9.86271 1.8115747 11.582594 4.5358915 0.85983753 -0.39643747 -1.1041465 2.6863608 -1.1256652 -1.1408259 -1.1381437 -3.471064 4.7435637 -2.4629004 -0.106898576 -0.9236979 4.7244644 0.58494306 2.3877378 -6.803175 -2.4616182 0.46252096 6.876875 2.7759745 -1.2356697 4.831993 3.8301694 10.398054 -3.4833162 2.722056 6.4636345 4.2185297 -0.91471773 -0.0106763095 0.016737193 1.1769613 0.35177407 3.7284868 6.4870763 4.955017 4.8864617 -5.0195475 -1.2034177 -7.571805 3.9730995 1.5207393 2.2277765 3.0260215 7.864533 -4.0592804 4.2069154 -6.948186 -1.0858642 2.6253595 -1.501577 -1.000178 3.6315475 6.2095814 8.513909 10.483771 3.9985487 -8.3327055 -1.0549537 2.5726025 -12.5452795 6.7780914 10.197999 1.9360656 4.351684 10.976907 -5.682624 -4.250415 4.2878017 6.0459666 -1.9331952 4.6797047 2.549278 13.531879 -1.389617 -6.9474344 1.2892518 1.7488204 6.059797 10.997391 -13.771875 -4.3312197 10.531527 -7.0550137 2.2497208 3.0078137 1.1527828 -7.009165 2.0472836 -4.081158 3.4065971 6.584258 9.654001 13.010512 -0.080609456 -9.145411 2.1784112 -5.2379074 -7.5405493 6.7529573 0.0529899 6.237952 7.852976 -5.1115623 7.8749504 3.4720237 8.284409 -1.0810374 -0.4649815 -2.4422162 -0.98204684 13.615772 5.4179716 -11.854827 -13.744467 1.907597 1.6526121 -4.7856736 1.5588919 6.9534874 3.5604455 -1.942106 0.82184315 5.426868 8.851778 2.9675393 12.954542 -3.407335 -1.0585313 -2.2883935 1.8989817 0.21212572 6.7330976 5.3395205 1.9028926 -6.820007 -0.78225046 3.4645197 3.7522964 1.8532258 -7.250891 0.86649954 0.70207703 0.017418988 1.7159162 -3.7167027 -0.9995991 4.421388 -8.066603 0.14017655 -0.681811 -7.5727463 -1.3656772 8.386388 -3.6812901 -2.778624 6.3121996 -4.3326197 4.7777333 -17.13449 1.7327079 -4.8949766 0.14788395 -7.139719 8.158326 -0.60923356 2.6085193 -6.1474476 -4.018328 1.8636268 0.1403344 10.016663 0.7471918 -3.5025294 1.957595 -0.32847056 -2.925454 2.9992123 -2.3554564 3.3823383 2.19361 1.2088916 -1.635244 -4.9665728 7.484892 6.022515 -0.6755483 -1.1798531 2.4417987 1.5365213 -3.1267848 5.2314386 -8.8005085 -4.948603 -3.4057908 1.1185215 -5.9821067 0.48453018 -4.004356 5.8364563 0.17078115 1.804968 -6.14937 8.734003 -3.136494 -5.343804 -3.215414 0.9846324 2.176775 2.3848426 9.594136 -3.6605682 -4.0573306 5.342231 -4.49942 -4.9016633 -1.1652536 -3.6838775 -2.8428922 8.968816 2.9302614 0.6232275 0.5267176 6.8284035 5.1171117 9.110351 2.717304 5.7819223 -1.0634161 3.0551252 -8.1496315 4.903672 -0.6113378 5.142294 5.4586163	C20 3-dehydrosphinganine(1+) is a cationic sphingoid that is the conjugate acid of C20 3-dehydrosphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C20 3-dehydrosphinganine.
1549439	-0.75516593 2.7587845 0.20111874 -4.5901875 -1.4982731 -5.2993484 -0.110596925 1.3505898 -1.5928565 0.23353857 2.424429 -4.18315 -0.5073653 -1.2052311 -1.2731483 -1.6638006 -0.6675401 -1.4424388 -5.242351 2.9372685 -3.7785096 -3.4240959 -1.8210664 -2.9974394 -1.8762107 0.44183788 1.922238 1.2672195 -1.4852439 -3.8032978 0.7124255 -2.1587486 -0.097999796 3.506203 2.6757262 2.7447698 -1.1632441 2.4864128 0.24719335 4.3732452 -1.598775 0.31811613 -1.1524156 -0.9340799 -4.5080566 -0.0040352866 -0.0033219978 2.026636 -1.6339196 4.0053144 3.1447215 1.550771 -0.098706 1.7560676 2.6670058 0.22854538 2.2949991 1.3860319 -0.3612307 -2.0936995 -0.3245728 -2.735761 4.1364007 3.2285151 -4.128891 2.6227276 3.551997 2.2517085 -0.6514165 0.82327855 0.49232212 3.5261362 -3.8298497 -0.6441128 -2.5546224 -0.7105615 -2.5957284 0.1948868 0.22630411 3.726133 -4.4007077 -2.1851034 -1.575147 3.2370265 3.0291257 -2.4635332 -0.113413274 2.8642445 3.6200204 0.47048694 -1.0885928 -0.82544124 -1.4330325 2.864833 -0.23656249 1.8936789 0.71468806 0.24494927 -2.8838563 0.8879568 2.0170925 0.46300587 -2.1117027 -2.2966616 -0.030148953 -2.402751 -2.0946944 1.2419945 -0.91760653 1.6465293 -2.6216474 -2.8326166 -2.6997259 0.3534417 1.1991946 -1.4493947 0.79208136 2.926917 1.2218816 3.026701 1.1976709 -0.13444406 -3.1401727 -0.36480266 1.3103313 -2.814924 5.1353617 5.1924405 -1.0539563 0.5732326 4.699881 1.2761493 -3.5071633 3.6557493 3.8275244 -0.53870845 -1.6733103 -0.29712862 7.3579335 -0.19657153 -1.2219304 -1.2196091 0.8349923 2.6936088 5.8864207 -5.79525 -1.8405367 3.3714285 -3.0777943 0.30152282 1.4075782 -0.70575064 -3.1552472 1.8562744 0.055246167 0.42345625 4.014273 2.4155402 3.5580316 -1.8348335 -4.110268 -0.22295213 -1.6265763 -3.0545342 0.6507176 -3.519705 6.790317 1.6643372 -2.2321837 0.28543985 -1.0636164 3.0179887 1.6894845 0.5894904 -0.9052502 -1.5924829 6.854858 5.439276 -5.04412 -6.016593 2.3432355 -1.8279276 -3.327047 1.9497252 3.015136 1.6221738 -0.91497725 0.6215817 2.3513093 2.6155348 4.3296475 3.468222 1.8144938 -2.537935 -0.88287127 0.5575757 2.3281026 1.5554013 0.80198914 -1.1052324 -2.4183643 -1.4723577 1.4596778 3.100234 -0.34317544 -1.1390736 2.4487233 1.1734593 2.4727607 2.377724 1.2807968 -0.08750908 -0.42726183 -0.036297947 1.121751 2.0944834 -3.60326 0.5306459 2.999734 0.10547711 -0.26216397 1.4518192 -2.442614 2.599093 -5.007074 0.22263345 -2.119749 2.165182 -3.2132869 2.6622117 0.81704044 2.2247806 -4.0520883 -1.4765234 1.2808299 0.8798336 2.3411713 0.033089418 -1.4875736 -0.23590161 1.1984699 0.67779267 0.122475006 -0.41542938 1.8922191 -1.9486079 -1.241477 -0.7461271 -2.2754467 0.8025749 3.9515257 2.0677695 -0.8524729 1.8047262 -1.0415066 -0.18228091 3.1931136 -2.0171926 1.4584634 0.77512026 -0.051497143 -3.0964832 -0.17865486 0.24157119 1.1451873 0.3557144 2.8196194 1.9972935 3.0344033 -2.462616 -0.818047 0.26869637 0.8712176 2.0480592 4.281467 0.061886594 -0.32421434 -0.36736262 -1.2031249 -0.72991806 -2.886855 0.20378527 0.142036 1.4763322 4.166211 -1.1240116 0.19927928 1.0619798 2.089742 -0.6521403 5.591673 -2.0208678 3.5261414 -2.9137237 -1.548512 -4.506665 -0.5885759 -0.030630674 2.807727 1.6339595	D-alanyl-D-serine is a dipeptide comprising D-serine with a D-alanyl residue attached to the alpha-nitrogen. It is a tautomer of a D-alanyl-D-serine zwitterion.
5281622	-2.7412605 1.2638652 -1.052383 -2.3379393 -0.26428372 -7.1642065 -4.822154 2.4822204 1.3005881 0.6995221 8.039591 -8.89462 -0.40288073 12.514458 7.810263 -0.22317642 6.306575 -0.19793817 -11.606223 5.0343666 -3.7778583 -6.0747395 1.0017109 -5.14678 2.2045755 -0.8249908 -1.0313085 7.4150968 -2.9046443 -1.8960018 -0.11227402 -0.8961006 4.761196 3.9834685 0.73628336 3.3081775 -0.11184082 2.8377924 1.8732123 -2.3016145 -0.8602874 1.3518519 -2.0874274 -7.830791 4.083718 -1.946415 7.6024995 -3.7616885 3.1643426 7.9335938 5.3550735 -1.1230955 2.704521 4.267362 -1.540193 2.511343 -6.529297 -3.986365 -2.872838 -1.7390927 -3.124268 -2.7079005 -2.455421 1.7202117 -0.8171717 -2.398238 1.5361851 2.5994782 -0.8699072 4.7151356 3.839644 -2.490811 -0.7437438 1.173451 -2.8620622 -5.1931906 -6.9623823 10.858806 7.747146 7.3983912 1.1970258 -4.715146 -0.4219037 0.20259637 1.8164881 -0.70362633 -1.6090081 -2.45527 9.64724 -3.901807 -1.3202597 -5.8004527 -0.62841135 -0.20013653 2.868509 0.8657044 2.0472202 0.5279304 -4.017705 0.6734233 -0.5310305 -7.694184 -7.219941 -1.0792212 4.604686 1.8326257 0.39431024 -5.011487 2.4596102 -1.8660802 -4.8732433 -0.8476624 -2.3633606 0.4811446 7.198774 -4.0079265 0.38448197 -2.1008976 2.7777305 7.315735 5.1969266 0.5623258 -5.2297926 -2.720976 7.3646145 -6.5004215 5.1431994 4.660889 -5.9711514 2.1083949 2.330793 1.3442975 -7.3274117 0.10660848 10.686492 6.04788 -2.1352713 -3.7501924 3.2590408 8.396631 -4.225614 -2.9193244 -2.3336563 5.372029 9.521955 -5.6634455 -1.096084 0.15569066 -5.3872 0.3033278 7.892393 -2.2653415 -13.531022 3.0455236 -4.125039 3.190573 6.185843 1.3020825 0.0034837723 -7.610611 -2.9399781 0.53261244 -1.3124576 -3.9091108 10.188998 -3.578649 9.9565735 4.723941 -2.5872436 -4.2069335 0.48506463 3.0119169 5.66263 -2.7104938 1.4269826 -0.44416067 3.7195058 0.9826888 -3.436413 3.7402327 3.689794 -2.2818942 -8.764267 -3.541087 3.45515 -2.82544 -5.615611 3.8541546 -0.32136762 1.527746 4.731047 -1.1870476 0.8237928 1.1285015 -6.719517 -0.8444478 3.5130236 -2.590639 -2.5900784 -2.360355 1.6827823 -6.947715 2.1166975 3.023842 -2.2291455 -0.54074466 -1.7986568 -2.0472584 3.8847468 1.8624821 -2.8914776 5.3339515 -0.28661907 -0.5615132 3.8194726 1.0618154 -1.0125093 5.062946 -1.8962955 -3.5986235 2.052 -7.241436 -4.917225 -2.4470377 -5.1205077 -2.2002292 7.5482345 -2.691636 2.1474361 -5.9048157 4.329411 8.966866 2.5064917 -2.6324522 -4.591018 -0.54771066 -1.6879592 1.4714606 -0.5797685 -2.8360918 1.5774113 -5.931003 -4.9255157 -0.3849752 2.1838367 -1.3242036 3.3839107 -0.35696885 -2.6802773 1.0327325 1.0631386 5.216737 4.072058 0.6137417 -3.8198948 -0.71204287 1.9542506 -5.663053 2.1130786 -6.5724673 0.08398335 -5.904964 -4.8192325 5.0985665 -7.284535 0.60689926 -1.076889 0.34104037 0.8211187 5.1486545 4.66913 -3.9600163 -0.27375877 10.575974 8.9527235 -1.7636604 4.4010143 5.135571 2.4625816 -1.6699047 -8.856303 -6.1614256 -5.3074193 5.7098103 5.842144 -5.128061 2.9660385 0.20850696 7.395292 2.0457892 0.4184731 0.8042034 6.8767223 -1.8354487 2.50188 -3.8075724 2.116574 -2.5287602 2.4957695 3.7118232	Athyriol is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 6 and 7 and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
16759159	0.19473675 8.665761 -5.464489 -6.3352966 3.992505 -2.3261151 -9.842278 5.3544927 -6.748186 5.9325833 9.732825 -12.937515 2.4680815 11.167126 4.499833 -6.226367 3.2667804 -0.8347175 -15.883853 5.9651384 -7.437502 -5.6258993 -2.042962 -9.253898 -3.6315498 5.0755734 -0.8858619 9.40886 -3.2290246 -10.245186 2.836647 0.25814557 1.0397635 11.903665 4.4853787 7.2402954 -0.6194767 9.296414 1.8669982 -1.407959 -1.4688407 0.90074533 -4.198091 -7.1501045 -3.039786 -1.4343778 9.226397 -6.13129 1.7041864 8.865479 7.2632365 -1.268199 5.4853225 6.6011953 2.4659734 -2.0356987 0.780496 -3.7298112 -7.3465242 -3.137324 -0.61165595 -4.1463923 4.237943 6.712892 -1.5490799 -0.53882015 1.288992 3.8477669 -3.9483187 3.5239122 1.2127899 -1.0951415 -10.118319 -0.06016183 -5.6441317 2.1362267 -3.4001606 7.684069 11.961043 9.7684765 -0.8346136 -2.8629408 0.6880979 5.118005 -1.3920304 -0.63127077 1.7513676 1.2098053 12.528968 -4.17579 -5.360211 -4.2650404 -1.3631583 0.4580502 1.954682 5.0378356 0.8224178 0.7124946 -0.7457963 6.5119987 -1.9016181 -7.1563663 -7.1236844 0.3179389 0.14449927 0.59639794 3.1363714 -3.0061111 0.59652996 6.4120173 -9.795858 -1.8516687 -10.714805 -5.862547 9.97025 -5.504413 4.423459 7.2138257 1.287153 12.105199 8.792376 -2.8184447 -8.011769 -1.9004128 12.054496 -9.78312 15.798601 7.6060896 -1.8505353 7.735302 11.668228 -2.0645928 -13.02274 5.7289066 10.759646 2.5875566 -2.8035288 -4.255367 9.516291 7.420487 -7.479134 -3.67844 -3.7593482 4.3363748 8.070025 -10.9637785 -4.882021 5.699061 -13.098599 2.1468687 8.823663 -4.305628 -16.659697 4.5531063 -4.0973835 -3.57462 7.541726 3.6633527 4.038557 -9.607742 -1.760777 -2.5301845 -12.267499 -5.415173 10.238668 -3.9098377 10.134018 9.72087 -2.1789644 -1.9017203 0.2628169 -1.2197753 8.772763 -0.035759725 3.045646 -5.7710013 8.929149 5.084359 -9.390383 -3.9062448 7.430721 -0.7093517 -3.4844248 -1.9266946 8.547143 1.0479991 -7.1285863 8.413716 0.3183688 2.3190365 11.438003 0.25804257 -5.3207846 -1.2288134 -2.9167395 -4.6818376 -2.6428182 -1.8779962 1.4285514 -2.89152 4.1086793 -11.026674 1.7659537 3.7159083 -1.5388112 1.8710098 0.20074734 -1.2405437 8.715172 3.7418923 -4.660914 13.386327 8.100044 5.703719 6.056142 5.8272657 -2.4710038 7.699095 -2.3755174 -3.5771925 1.2744026 -16.350353 -10.108025 -2.0098681 -13.408195 0.51089525 9.668109 -8.021568 4.191087 -3.8811152 -0.6509539 12.104869 -0.6657593 -9.599962 0.67369723 5.3368073 1.5505514 0.87129617 6.1410556 1.3850303 2.575686 -5.7483726 -1.3754563 -0.42420417 -0.8529843 -2.3105443 7.187692 -0.34271136 -4.5239844 3.8622925 3.7569633 5.0788207 10.664432 2.836947 -6.8574023 -1.4511156 5.816294 -4.9118223 1.4948969 -9.728222 2.0543425 -2.7199776 -8.727303 5.886912 -3.642425 4.5630755 -0.8487953 0.8994514 3.3237092 6.9950123 0.9138968 -1.5707271 4.531579 6.549666 15.721161 -8.880151 5.078365 4.493471 5.401295 -1.2283071 -8.7123 -8.757178 -1.6231645 9.60854 8.7659855 -0.9008858 6.3785954 -1.6040616 2.7293499 -4.400369 2.3319774 0.9715519 8.805292 -6.8901877 1.2772601 -10.598372 1.6525984 6.2374563 -2.0504158 2.6319184	NSC 23766 trihydrochloride is a hydrochloride resulting from the formal reaction of NSC 23766 with 3 mol eq. of hydrogen chloride. An inhibitor of the signalling G-protein known as RAC1 (Ras-related C3 botulinum toxin substrate 1). It has a role as an EC 3.6.5.2 (small monomeric GTPase) inhibitor, an antiviral agent, an apoptosis inducer and a muscarinic antagonist. It contains a NSC 23766.
45266718	2.6075213 2.015773 -0.28591585 -1.4757383 -1.4436692 -1.9653199 -1.6265763 0.65051585 -0.624797 2.4399714 0.8599893 -0.38482124 0.066001564 0.5793632 -0.012692571 -0.929787 0.72780144 0.18723151 -0.14866227 2.2430174 -2.8291626 -1.8751042 -3.0792694 -1.9157656 -1.8319676 1.2274085 0.12069467 1.7641371 -0.45787624 -1.240703 -0.32457262 0.1485522 0.4477791 2.4803898 2.7915819 -0.13537201 0.23480144 0.80594534 0.12002407 1.967241 -2.186132 1.0793674 2.7877998 1.2122201 -0.077227354 0.042405386 1.1844372 -1.1837955 -2.1198568 0.100520626 2.9848714 -1.3335748 1.3395624 0.8130686 1.4381268 1.4708196 0.9502659 0.41388422 -1.446334 0.41672805 1.6737851 -1.2150539 -0.60858285 1.7707825 -1.4260298 0.24811521 -0.2235528 0.97438014 -0.14768758 -0.19717115 -0.38199654 2.4471645 -1.9915283 -2.237866 -0.43308115 -1.7837228 -1.1765251 0.4325626 0.95101804 0.61326724 -1.1146048 -2.104769 0.5723529 1.4377085 1.2306046 -1.5898242 0.43049434 0.24522772 1.623827 -0.9785018 -0.42332208 -0.33947158 -1.5368685 1.4791341 -1.9336616 0.9432497 -0.30812314 -0.7417113 -1.2021829 -0.8243746 1.116934 -2.9664912 -1.8536592 -0.52637935 1.7002157 -0.5015372 -1.6017286 -2.185421 -1.2880613 2.060826 -0.8398819 0.011807948 0.11539464 0.0034384727 2.8071094 -1.9372431 1.3578731 -0.19269851 2.2147443 1.3197316 1.141226 -1.1804641 -1.5449574 -0.8159744 2.0066445 -2.4695153 3.8041472 1.0890784 -0.22261883 1.3730552 1.5614825 0.85882187 -3.158635 1.2745754 3.4278955 1.2451986 2.2587075 0.55554295 2.8538988 1.6695657 0.13924861 -0.47324994 0.10659532 2.1354384 0.7767674 -1.4488143 -0.82781607 2.4075298 -1.1165602 1.0507929 -0.31228518 0.20538712 -1.4741123 -0.7383238 0.3700309 -1.0452698 2.3732839 0.5789637 1.1806337 -1.8542596 -2.5269763 0.073242724 -2.1317344 -0.65944546 -1.059058 -3.0029092 2.9104693 0.9156493 -1.3192915 -0.28723294 -0.75362307 -0.72173065 1.3063787 0.5561161 0.27102992 -0.77816916 -0.49585453 2.2289612 0.6858609 0.559929 1.2794473 0.77846867 -1.5786014 -0.23038067 1.0917407 -1.7074465 -0.98439914 0.26166284 -0.15466881 0.73136365 3.6391952 1.6068604 0.88425004 -0.48550555 -1.8237619 0.51858926 1.2940688 -0.09448927 0.1441988 -0.025425807 0.3644445 -1.2279907 1.3456664 3.2511623 -0.6862761 1.2440155 1.8407109 0.57735837 0.9972126 3.115756 0.33743376 0.73519677 0.60520965 0.6210691 2.4398708 1.2469808 -1.3306696 -1.9307445 -0.54962105 0.028382288 2.0238016 -2.572371 -1.2939402 0.09571639 -1.2851218 -2.2063096 0.295474 -0.38569742 -0.9584549 -0.18105899 -1.3401601 0.64796007 0.67753744 -1.0862138 1.6776313 1.6069808 1.0440335 0.033197258 1.4277176 -0.49501133 0.374455 -1.5313442 -2.1519423 0.26568118 -1.2747309 -1.7948872 1.1459253 1.7625868 -1.0696801 -1.694 2.4146564 0.95278025 -0.12489949 1.1117609 0.043376297 2.3842044 2.8507442 -2.878983 0.62102145 -1.1791162 -1.8735754 -0.012658134 -2.0045435 0.13160685 -2.5999718 -1.0059879 -0.14612585 -0.14800805 2.1612244 0.90432924 -0.914287 1.5548735 1.7184191 2.432943 1.7904271 -2.3313463 1.1061873 -1.2977427 -2.5606732 -1.2526767 -1.0619857 -1.268246 -0.11820531 -0.32615012 0.5355942 -2.7706447 -1.2740171 -0.5201787 0.7963928 -0.27002868 2.7489948 -0.7396342 2.3005655 -0.095960096 -1.0304819 -3.685208 0.30109158 -0.9918252 1.0334404 1.392406	(R)-1-pyrroline-5-carboxylate is a 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (R)-1-pyrroline-5-carboxylic acid. It is a conjugate base of a (R)-1-pyrroline-5-carboxylic acid. It is an enantiomer of a (S)-1-pyrroline-5-carboxylate.
56926206	5.7079005 12.81963 -0.6627357 -4.1613603 -5.7035584 -16.889471 -8.731086 -0.64760673 10.4634075 11.12714 4.7426844 -9.385164 -5.8497543 20.793413 4.3531623 -0.8707714 14.464758 -6.766133 -24.181309 13.897346 -10.025897 -17.70872 -17.005371 -5.6468906 -16.729979 4.6990542 2.9065201 20.356647 -0.5214848 -8.9493265 3.385254 0.41198027 1.8304325 11.673502 21.654953 0.37378597 -2.4941375 8.890734 -6.372333 -1.0357343 -11.288227 3.4700518 11.746096 -0.750621 -2.4120955 -6.4625583 4.972151 -0.3649772 -2.3449368 16.588505 11.32276 -7.1487837 11.542721 -1.2227236 10.133971 7.245868 0.21751937 9.3590765 -2.6858332 -1.098134 7.4664283 -12.454113 -5.383765 14.195979 -6.4193287 -3.327404 4.0743513 9.338622 0.5155769 -7.735397 -3.1067984 6.958392 -9.504045 0.37978968 4.7054186 -9.164761 -12.495961 18.457396 4.861236 7.5661306 -7.6516733 -6.224504 -0.13054357 9.429087 5.3311696 -8.612879 10.679721 -3.1278753 19.74775 -10.522399 1.9643816 -3.4531624 -2.3689234 2.3136673 -4.1337695 3.2173872 4.1463 3.75589 -4.9585924 -2.3112063 6.212562 -11.941022 -17.728712 -0.004726991 12.966105 6.9566326 -6.555288 -5.124717 -4.962822 8.69954 -12.127491 5.200225 8.080357 -3.2126076 16.77781 -11.477607 -3.7613215 0.7956691 12.494624 12.831975 9.907825 4.5292335 -12.301911 -5.0693684 10.141609 -22.79545 18.87699 8.67946 -12.710883 13.929401 5.517235 4.3322105 -16.151949 9.187645 24.51591 6.1901164 10.398825 3.6314986 17.400112 16.855469 -11.073509 2.0186112 2.4981265 7.363309 13.687656 -10.696171 -11.64112 14.889581 -13.305122 2.7811007 4.2115808 -1.6890746 -15.335791 4.8920856 3.3467937 0.5852511 17.767267 11.529639 14.77593 -8.267065 -17.278042 3.2399173 -11.6392145 -6.534291 -7.855506 -3.9389381 26.125977 5.756972 -9.460443 -2.2942607 2.793465 9.164638 7.5500164 -0.99483496 -4.917251 -2.3890014 7.4048195 16.348852 -2.866511 4.6134915 -8.237179 6.600294 -14.113162 -1.6520132 6.238998 -3.355526 1.0326643 -3.2121158 5.2777295 2.7608604 11.195468 11.270791 6.017736 -2.8485885 2.0545146 6.8852553 7.3922043 0.24845436 5.1089754 5.580004 5.2292786 -2.935145 9.401276 16.483418 7.724438 5.45636 0.13881236 -3.589281 3.1867893 10.121387 3.7593327 -1.4588054 -9.085097 -8.461181 -2.1055882 8.742127 0.3817874 -1.6757343 1.498887 -3.7474048 4.042844 -11.34162 -4.1354785 7.264707 -2.6376877 -13.71211 -7.1516814 0.81307065 2.4665608 5.7755976 1.2999748 1.1686094 9.373025 -0.60432374 0.8854582 2.01517 11.08766 2.811381 -6.803296 -10.797658 -8.735634 -6.97588 -7.915615 0.8921543 2.6183815 0.04338458 0.63781196 0.9260348 -2.336178 -8.8616085 5.517579 5.0782495 -5.2239995 7.0310698 5.191266 11.298851 7.5226855 -13.257959 -3.7551928 3.8113196 -11.10465 -2.1102057 -3.9190688 0.7421523 -6.060735 -6.3939366 6.567833 -1.385714 7.868847 -0.9508237 -2.0269012 0.79146737 -4.636841 7.9847403 16.595646 6.245082 -0.18956389 -4.7091827 1.9108844 -3.5067797 -10.883297 -5.0326858 0.4511027 2.7181468 8.636639 -14.192484 -17.533463 -3.4413428 18.112528 7.070908 2.210567 -4.286689 24.960783 -1.0363438 -0.53297615 -20.74035 2.9304047 -6.09781 5.290111 9.184614	Withalongolide J is a withanolide saponin that consists of 22,26-epoxyergosta-5,24-dien-28-ol substituted by additional hydroxy groups at positions 1, 3 and 19, an oxo group at position 26 and a beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a plant metabolite. It is a delta-lactone, a 1-hydroxy steroid, a 19-hydroxy steroid, a beta-D-glucoside, an ergostanoid, a monosaccharide derivative, a withanolide saponin and a 3beta-hydroxy-Delta(5)-steroid.
145944476	-3.7698298 1.9447284 -1.2492981 -2.725751 -0.78456944 -7.1975265 -5.2248073 2.5600984 0.5383941 1.388485 7.863173 -9.000784 0.8493198 11.680953 6.9841986 -1.5567863 6.7471137 0.1184407 -13.271207 5.273163 -4.0362134 -5.6996994 1.9884902 -5.5061903 1.5907658 -0.95906687 -1.7427258 8.958498 -4.02068 -4.1111565 -0.48352018 -2.5055938 4.6995797 5.4290576 1.0177958 4.5926194 -0.8360856 3.4526563 2.339737 0.27714053 -1.3168621 1.783457 -1.902817 -7.898574 2.400715 -2.948945 8.297439 -4.7469935 2.0626376 7.295582 6.538024 -1.3820046 4.0103297 5.388738 -0.63334286 2.375681 -6.0796595 -5.4884377 -4.2323084 -2.3179061 -3.5157743 -3.2803981 -2.6117148 2.7208152 -1.8374333 -2.1422653 1.7941844 3.0825038 1.0041475 4.7265086 2.885989 -0.5908898 -1.4746647 1.4699663 -3.7951386 -4.070582 -8.114585 10.743459 7.7317996 9.069858 0.036642477 -5.231488 -0.5224285 0.2728287 2.2136033 -0.24581128 -2.196997 -2.1303272 9.7690525 -4.2392135 -2.3806946 -4.2077065 0.19326241 0.8386005 2.2607937 1.5444031 3.0010405 0.9378836 -2.8871908 -0.19892673 -1.4501563 -7.9812703 -7.4961977 -2.1010857 2.8575318 1.7469001 1.029027 -7.988755 2.685584 0.035876974 -5.22582 -1.3801589 -3.9523616 -0.1416947 6.8362737 -2.3698127 1.0791329 -2.1052349 3.211189 6.7480316 5.642875 -0.42352182 -4.763561 -3.095289 7.913501 -8.570976 6.5045605 5.730047 -4.258717 3.3502545 4.0194077 1.3164936 -7.9596615 2.0623276 10.752621 5.5985413 -1.8688943 -2.3481145 4.6670065 9.845603 -4.709718 -2.6572597 -4.069355 4.7498612 10.092012 -6.822878 -1.700514 0.8303634 -6.902932 0.74759966 8.339946 -2.0598767 -14.851308 2.7087748 -3.9937344 3.5149162 6.398546 1.9401636 1.8803757 -8.26383 -5.4399753 0.6588155 -2.1389492 -4.418805 9.606243 -5.0497503 11.045005 6.0598297 -4.311826 -3.304142 1.0652599 3.065747 5.4478307 -1.5001541 1.8382405 -1.6152043 5.3030524 2.352946 -4.2170973 1.505681 5.9492784 -1.6830126 -8.363381 -2.7319126 4.6063156 -2.5515988 -7.406074 4.4527497 -0.23095667 2.6266456 5.415672 -0.25484163 1.7328618 0.015151292 -6.0787473 -1.6144676 3.8838644 -1.9054995 -1.807035 -2.3324594 0.48300833 -6.882397 2.7114673 4.0101614 -1.8766193 0.42745093 -0.28708354 -1.2884033 4.795393 3.941307 -3.1927872 5.361087 0.062399 -1.2713045 4.004272 1.3491808 -2.2221022 5.0195312 -0.6423687 -2.4934418 2.0300198 -6.896626 -5.9494896 -1.1513958 -6.5906763 -1.1082628 7.4232206 -2.0524433 0.98797864 -6.3710475 5.7769895 10.133326 1.0018321 -3.6920142 -3.4064205 0.6231064 -0.35881326 0.9627249 0.43316305 -2.647786 1.2323266 -5.1699004 -4.8399625 -0.5430071 1.3864021 -1.5536574 4.5545363 0.30434817 -3.1699688 1.0596116 2.3158064 4.486 4.1207585 -1.3189124 -3.85293 -0.3599213 3.2039926 -5.7510486 1.5526055 -7.103118 0.23777197 -7.055943 -4.3997145 5.476859 -6.284259 0.9270052 -1.9613903 0.5952496 1.3259314 4.8796744 3.385648 -4.305693 1.7710649 11.840021 9.917917 -1.8646798 4.5940585 4.559072 2.6414163 -2.1851792 -11.055795 -6.1156106 -7.1779294 6.665097 7.2772894 -5.25016 4.4524403 -1.2964566 8.118869 0.56978965 2.8512506 1.0862577 8.23762 -2.6597786 2.528928 -4.62261 1.7878029 -2.037166 2.8022327 5.3150105	Methyl 2-[(3S)-9,10-dihydroxy-7-methoxy-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetate is this is compound 8 in pmid:31045362 It is a member of phenols, a naphtho-gamma-pyrone, a cyclic hemiketal and a heptaketide.
70678944	1.8255882 18.871819 5.3539557 0.5668423 3.5553935 -33.136963 3.2261446 8.737614 19.680489 6.3807044 6.2807984 -11.102278 -11.417778 15.276857 5.443425 -6.826348 6.434244 -6.7257094 -36.94268 18.63006 -15.397626 -23.501589 -19.798227 -8.374712 -16.94279 2.8198817 1.2303725 12.3654175 -2.0331395 -13.346391 -0.26255578 -2.8747456 5.293147 14.04814 26.795378 3.2055097 -0.57709384 14.7906275 0.58021814 -1.5980297 -16.311289 8.396591 -2.8710103 -4.8898115 -11.250438 2.1550453 4.480755 6.012447 -2.4136143 18.460999 20.606367 -5.654657 14.273216 5.713132 22.96787 -5.6817975 -5.4580855 4.2406416 -11.997679 -5.4425664 7.504965 -9.44409 5.0056214 9.459222 -8.126411 2.572518 7.190183 5.6116247 4.5797 -10.175868 3.677574 9.0801 -18.894852 7.7656736 -0.43620792 -5.172018 -26.863508 16.166485 1.1808491 5.577327 -10.843916 -15.511975 -5.5661993 2.4387326 2.010042 -3.067845 18.890966 8.367952 13.510436 -7.4334373 -3.2691982 -1.3374431 3.369667 4.215525 -8.6913185 -2.3254309 18.907597 0.46699163 3.9174829 -3.910611 12.890033 4.5720854 -22.204988 -2.3332329 8.682754 0.77014357 2.4049125 -2.6617117 5.2994795 14.429204 -15.708679 0.52206475 0.14699718 -1.8422123 24.700644 -7.4045224 -4.564894 0.8859831 17.96115 11.4176035 18.857822 0.56981546 -27.12171 -4.407674 12.256461 -29.616268 29.2616 17.06066 -10.311598 19.134912 4.9833813 6.722324 -21.907883 23.263191 35.562695 5.462594 15.268912 -2.2141051 25.377169 22.654844 -4.126802 -3.4428887 3.6686263 9.679972 36.82311 -12.581167 -6.7694893 30.65109 -20.494192 2.6261077 17.818504 6.490605 -25.464203 0.18857884 0.22305965 9.302998 26.898445 18.44236 26.54793 -9.599217 -22.323587 3.2965174 -22.463345 -4.2407627 9.884842 -11.43866 41.576855 11.238793 -20.988419 -1.6511785 13.892002 17.288185 14.649081 -7.300199 -3.6245418 -3.2195456 24.879 15.566187 4.9496307 1.6302915 -11.91277 3.6914604 -14.401543 -2.2936954 4.6376247 -6.6421146 3.8302875 -9.581715 3.4803486 -5.2350426 13.846554 11.578179 5.5898876 4.9977264 -5.2022223 10.2986765 5.269578 -2.3782737 -5.31454 1.3390368 -7.255335 -8.726709 10.560102 21.486528 11.550293 5.37873 -0.7200538 -2.070092 6.75221 16.01008 4.510074 -3.0256777 -10.589632 0.79277694 -7.954468 10.425514 -2.6684632 4.7006335 12.171365 -7.009585 -6.0276237 -9.13452 -5.329431 9.852583 -8.313691 -16.728289 -12.320978 -1.1255581 5.111136 0.47486037 -0.037276015 8.677126 2.522969 2.3041563 -4.3469687 -1.3774524 19.265574 -3.393318 -14.996881 -8.681971 0.54435945 -5.5940967 -5.0759454 -6.6844635 15.327172 0.6615562 3.5149314 -8.12867 -2.1204934 -3.053634 8.869466 7.2691836 -2.5133781 5.7054615 6.607809 16.050442 -0.96778965 -23.527887 -9.370782 2.9885478 -7.3231006 -6.5836487 1.8663563 -1.5604181 4.8375993 -7.3778915 7.521806 5.441727 11.069655 -3.8890712 2.283545 4.8793745 7.511998 -3.9901547 25.062538 20.180223 1.0790062 -15.770755 7.2574735 9.822287 5.0139074 -10.709894 -5.916196 -0.05787861 14.395128 -15.343676 -5.758047 -10.853504 14.340583 1.7114892 8.29222 -7.432788 25.167698 -7.325613 7.328998 -18.563635 -9.050135 -1.1246085 10.141507 10.110764	UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine(3-) is a nucleotide-sugar oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine.
11240651	0.30511177 2.203301 -0.5968875 0.6644424 -0.82030153 -1.4916728 1.6056892 1.3080444 0.44323197 1.1660823 1.5123675 -0.96994406 -0.050982296 0.64294034 0.44762954 -0.48258176 0.44553542 -0.39034945 -2.85004 2.4537826 -2.1259334 -1.6192782 -2.5060613 -0.2972209 -2.170022 0.7265965 -0.62720746 0.9750103 -0.2787516 -1.0454108 -0.98215854 0.41268325 1.224817 1.2786396 2.0651603 0.26578605 0.60998493 0.59818834 0.7555893 -0.32623816 -1.493058 0.3850566 -0.59849596 -0.6255446 -2.0712607 0.90018463 1.7085354 -0.8903997 -0.82155627 -0.7488247 1.947201 -0.48032296 0.58014905 0.898111 1.8954793 0.16857427 -0.28435886 -0.36902425 -1.3637516 -1.0419165 0.37864053 -0.738766 1.4961157 2.3553553 -0.98694307 1.015127 -0.071399584 0.2198655 0.8219501 0.21308038 0.19302188 1.7390811 -2.6535091 0.51646054 0.31050408 0.33599022 -1.5232091 0.83409166 -0.07262589 0.82262903 -0.0062567517 -0.6547235 -0.304691 0.4947756 -0.71778995 -0.60303426 1.5762631 0.049967736 1.3832226 -0.33349842 -0.4830776 -1.0232718 0.5893918 -0.2967229 -0.7753271 0.32997417 2.3123894 -1.2179304 0.7511904 0.06284226 1.9075354 1.0530814 -1.5767901 -0.5803422 -0.16764845 -1.098145 0.42420167 0.608809 0.7915758 1.8179286 -1.329469 -0.45171243 -0.1268143 0.19249809 0.8339433 0.12078792 -0.41552192 -0.70907664 0.9126209 0.6663513 0.5457765 0.24803409 -3.4410307 0.42371583 -0.20575102 -0.89242876 1.7288685 1.6748766 -0.24346703 1.2122085 1.2072344 0.37799624 -1.8964208 0.9967216 2.4628599 -0.6165379 2.1762269 -0.527424 2.2823389 0.7065814 0.3234 0.6623571 0.23278001 1.4080918 2.5416398 -1.9434307 -1.1028485 2.7261925 -1.3739915 0.84483063 2.0266347 -0.0045772046 -2.5651925 -0.023660094 -0.6731692 1.4221282 2.1890008 2.0356646 0.9144002 -0.95875233 -0.1871759 0.39789924 -2.35571 0.6442097 0.35189506 -2.1644645 3.1548905 0.56775314 -1.2885885 -0.23574832 0.25205404 1.0937829 1.320667 -0.3329715 -0.04520774 -0.58890694 2.6938581 0.63589823 1.056176 0.13271666 -0.5487822 -0.46417052 -0.9402965 -0.31634328 1.1419227 0.5309093 0.06748396 -0.15875053 0.33248028 -0.48380604 1.8290513 2.413107 1.1164613 -1.0265336 -0.20337373 1.458952 1.7047095 -0.27269125 -0.86468625 -0.4904854 -1.1655409 -1.1050944 2.4811714 1.3103232 0.9221108 0.4923026 -0.26315954 0.11760723 1.0866616 2.2780983 0.73411524 0.9914893 -0.03767635 0.31337065 1.0496229 0.3779132 -1.0685362 1.9812014 2.2864766 0.78869224 -0.56288594 -1.4261653 0.11554921 1.0066886 -1.415574 -1.2160041 -0.8545697 -0.07248702 -0.5901933 -0.07532887 0.33767045 1.7493167 -0.6249733 0.99503654 -0.5331614 -0.6450875 0.5198599 -0.23369919 -0.40672666 -0.34105355 0.48935282 -0.8551611 -0.8100815 -0.071407616 0.82690346 -0.7274062 -0.6035438 -0.5437428 -0.44447267 -0.6606772 0.656286 0.100419484 1.0874037 1.1765392 0.5300983 1.1868411 -0.27294058 -1.8305062 -0.2918403 0.33022395 -0.5909476 -0.072062306 -0.409839 -0.10691346 0.8963036 -0.9566337 1.3613007 -1.1183208 0.83243316 -0.85185504 -0.58356684 1.3336637 0.9621431 -1.736237 1.6497706 0.5518887 -0.11152209 -1.2835996 -0.3366388 -0.35406625 1.2174089 -1.4068 -1.7315909 0.02707529 1.2571679 -1.9599919 0.03104446 0.042065956 0.068878725 -0.104458466 0.73841345 -1.9618673 0.32409108 -1.1389159 0.17359248 -0.40032682 -0.885805 1.1447765 1.2732576 0.5908532	Phosphoroselenoic acid is a phosphoric acid derivative in which one of the OH groups of phosphoric acid is replaced by SeH.
132472339	6.807364 10.375248 2.3144472 -7.495631 -3.3533473 -11.531162 -6.0195503 2.415261 -10.979644 9.1405735 15.161157 -8.82498 5.429203 6.1908674 3.6481085 -6.220264 5.6147003 5.8515096 -15.829766 6.721037 -5.7243404 -5.1477766 -3.0255501 -10.874606 -7.934722 7.871947 6.8420305 16.992842 -6.9546785 -7.5559683 -3.5187032 -6.5967293 -4.9776387 6.5073476 15.894956 8.836838 -0.26910707 7.865936 -0.0112784505 7.0157256 1.1125165 -8.489629 -0.29028505 -0.2641828 -9.178621 3.2041357 -1.1936284 0.6293281 -3.9626157 1.9822288 9.100101 6.2322125 5.9349165 6.2404094 2.6433878 -4.2580576 -2.7648504 1.6281298 1.7660224 -5.7071533 0.9648825 -9.275371 -2.5162113 10.539227 3.1807463 -1.4777486 3.4656794 1.235493 7.117148 -12.788611 8.197432 -0.012384236 -7.6774654 1.8761182 -2.079953 2.3678365 -8.813779 9.331103 2.24212 5.595727 -4.7421894 -1.131724 1.3848424 11.804085 2.746888 -2.0608647 -4.176002 -0.14067921 10.232825 -5.8716464 4.1613464 3.5208476 8.166546 -2.4040024 -3.329943 1.7476166 -1.1828144 0.32538506 -0.31996316 2.86526 5.621766 0.36004937 -7.0934663 -3.2243538 -7.2180758 7.179766 -3.5918894 0.45348054 5.428332 9.37574 -8.3385515 -1.0722888 -13.709432 -5.6773133 -0.68175846 2.5716438 -8.4454775 6.35679 6.6152687 10.86491 16.499107 -0.70605403 2.8487117 2.1017697 10.045277 -21.823244 11.320101 13.913519 -6.1816716 9.448962 10.562897 -7.1732163 -4.79442 2.4214392 8.642586 -7.2940598 2.5731175 1.342069 14.2306595 3.7276647 -3.9415936 0.748206 6.2907662 7.5005727 10.954104 -15.652094 -4.483125 8.840343 -6.1802783 -2.1916804 -1.4582646 -2.0036309 -10.892263 2.5833552 -0.33489883 0.773485 -1.3291368 11.203184 15.650301 -1.5201362 -12.333079 9.307004 0.29925418 -6.837568 9.208839 0.0767564 3.9333138 11.627106 -3.846183 5.6258993 -1.1582161 11.876034 -3.071232 4.314308 -2.9163215 3.4453335 16.414598 5.0037417 -6.4195933 -6.70811 4.1882296 3.0725048 -9.877201 -1.8149099 6.785209 3.9958081 -7.9531627 -2.0142736 5.1518784 8.33335 5.7078776 13.940817 2.9257944 -4.890046 2.941613 8.921798 9.527091 3.5426452 7.9457655 1.3026283 0.6552943 2.6251833 3.1226268 -0.10531119 6.384028 -5.235865 1.310915 -7.510865 5.4746823 -3.8780537 -2.3906329 2.8549132 6.7671947 -10.163154 4.4594903 -4.0160313 0.3163493 -8.08461 6.676866 -3.6344442 -2.2994347 9.412405 -4.7000775 4.7667694 -16.597118 3.4139216 -9.4319725 0.844618 -5.090852 7.445533 6.6382933 3.12282 0.433501 -6.253475 5.314592 -3.0240033 9.42126 -6.3091345 -9.4092455 -10.762581 -3.064356 -2.1564314 1.0195408 -6.338899 0.3955019 7.0278163 -4.147545 -1.0879428 -4.6790056 9.811401 9.991899 4.2746363 -1.0876291 2.6389682 4.03325 -5.729795 11.142789 -0.20256379 -10.547652 -5.087701 6.4999866 -7.7470446 -2.8849463 -4.0604486 3.5272691 4.285681 11.444581 -2.6197195 9.77553 -3.8909264 -7.046902 -1.8084887 1.8801364 3.559887 0.32612768 13.5273905 1.0945082 3.6597362 6.5210824 -6.2176857 -9.047299 7.716285 -6.0217795 2.3885443 9.817334 7.3699064 0.31989127 -2.8370018 9.756892 6.5416093 7.2318873 3.618548 5.309145 -2.1245048 1.426343 -1.287671 0.17872652 3.2455559 5.647639 2.3349586	(8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoate is a docosanoid anion that is the conjugate base of (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It is a conjugate base of an (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoic acid.
66	-1.7901179 1.7934638 -1.8379382 -1.534513 1.5392245 -2.8994417 -4.606781 0.11003116 -1.0626562 -1.3544183 3.5037317 -2.558395 0.16775894 2.8821676 1.660838 1.3294173 1.193029 0.2321955 -6.5753975 2.519891 -2.8584673 -2.261754 1.5488087 -2.7586043 1.0314605 -0.15891173 -1.2686847 3.376758 0.1527964 -1.4636482 -1.3987406 -1.8090287 3.755795 2.9696639 -0.5612881 3.2738032 1.4449024 0.45536882 0.7670805 -1.2559931 -2.122891 -1.0590346 1.05518 -3.5732021 -0.5881788 -1.6711159 4.149999 -3.7924898 -0.20742896 2.5936532 2.3457572 0.87024164 3.5345683 1.3840277 0.06739104 2.4239848 -3.6882992 -1.6957847 -2.8934216 -0.12647587 -0.61142194 0.6028902 0.26874533 1.7946482 -0.74612504 0.34436634 0.82006145 1.9296075 -1.6323986 2.2905312 1.6746325 2.4768634 0.8470285 -0.55841124 -1.1714079 -1.2651639 -0.32996392 2.9396415 4.6272902 3.6398559 1.7722855 -1.9645681 -0.19743262 -1.3423264 -0.49842006 -0.88788426 -0.30643708 0.28364515 4.60331 -0.28240746 -0.32028583 -3.5295901 0.28096724 1.5574329 0.69722974 1.9807343 -1.7518519 1.485069 -4.189039 0.32948354 1.126198 -1.878366 -3.786522 -1.4664094 1.7835317 0.6474115 -0.56784856 -0.79797614 0.7424235 0.07168478 -1.3248929 -3.330309 -1.1981012 -1.7289805 2.264382 -1.8706295 1.7038691 0.68570215 -1.0462134 1.8542943 1.212131 -2.7210839 -2.6417582 -1.2468219 2.4970176 -1.5058525 1.406329 1.4212922 -0.40365452 0.27475977 1.1537367 -1.0019937 -4.345303 1.7654487 3.8825994 2.859853 -0.7347269 -1.5765451 1.6285145 1.7202107 -0.010222156 -0.28145418 -0.0023533106 0.085605174 3.5212822 -4.9249816 -1.7787786 1.5668066 -3.3434803 -0.10119124 3.6031528 -1.78007 -4.3383427 0.68512416 0.37853414 0.67553276 3.6233299 -0.7982401 -2.3401904 -2.747152 0.3224656 -0.7606925 -2.3132787 -1.0224944 2.0366046 -2.3472686 6.6965165 2.1638255 -1.7463181 -1.6009225 -1.391958 -0.16277003 3.8617353 -1.8174828 2.2102547 -2.3744733 1.5616537 -2.2296634 -2.497185 0.81870604 2.6726332 0.36713612 -3.162951 -1.6924511 2.8857152 0.2868634 -3.8611217 1.6369421 -1.2610452 0.06534599 4.677041 0.17975765 -0.23500837 -0.7903192 -3.259301 -0.8820513 1.9915867 -2.5519917 -1.2477537 -1.6084291 2.0628204 -5.010464 2.333086 0.64133704 0.23518424 0.078345045 -1.3479788 -0.9275151 2.4551356 -0.0392627 -2.5517118 4.0420194 1.5835906 0.18879524 2.7058082 -0.10278356 -1.7665325 0.255549 -1.5850145 -0.8452201 2.817304 -5.0252857 -2.643028 -0.9869299 -1.7893865 -0.2599434 2.520536 -4.2374396 1.5134201 -2.2859187 2.8398986 4.1268806 2.0377746 -0.10283707 -1.5531619 0.43211442 -0.07239983 0.84405726 -0.9260862 1.2795874 -0.09513974 -3.288998 -0.8192316 2.1663969 -1.3009529 -0.93204725 2.6686022 0.46675014 -2.4776008 0.2980077 0.51208353 2.7656426 1.4863662 -1.1513311 -2.6903281 -1.4954991 1.7643205 -0.8484452 0.7902638 -2.6103184 -0.1782185 -0.1471131 -2.0811474 2.5077024 -3.7797587 -1.3149214 -0.8688441 0.49044967 0.5234759 2.3332431 1.7026215 -2.3602095 0.23359808 4.4492407 4.840336 -3.141086 1.6334791 3.7031682 -1.0114703 -0.080471024 -4.7179875 -3.4933543 -1.975522 2.859862 0.87065214 0.10453196 2.1353247 -1.0298953 1.725493 -0.84087384 0.3949992 2.219934 1.246619 -2.4829295 2.6673503 0.07911415 1.4719995 1.5195024 0.31105992 0.7891012	2,5-dichlorophenol is a dichlorophenol with the chloro substituents at positions 2 and 5. It has a role as a human xenobiotic metabolite.
6398629	-0.031150464 0.07167633 -0.58799636 0.53038013 -1.3898884 1.038542 1.1584408 -0.09396145 -0.15056095 0.012935869 0.41822237 0.08560281 0.78156507 -0.5515169 0.6661462 -0.5509234 -0.2294848 -0.64824504 -0.2685335 0.6258395 -0.72617346 0.094679266 -0.25744906 -0.10521652 -0.88362896 0.21269053 -0.5208444 0.16518204 0.4307121 -1.0708656 -0.73221886 -0.043379135 0.46490774 0.49396318 0.55403244 -0.4971295 0.30450878 -0.47951514 1.1710136 -0.20128629 -0.43358892 -0.2136833 0.501728 -0.31304628 -0.3219206 0.10270147 0.8419875 -0.6147742 -0.57176214 -0.3455365 0.6080999 -0.16087444 -0.008558065 0.19188367 0.5828448 0.61212665 -0.30623463 -0.59774995 -0.008724497 0.11235346 -0.064042784 0.22857425 -0.149582 0.5638073 -0.5951936 0.7514658 0.19982886 -0.053999335 0.16768149 -0.23602253 -0.3068304 0.7589534 -0.26041335 -0.3195567 -0.33241302 0.44519448 -0.4012614 0.5921336 -0.22554958 0.37897423 -0.2606963 0.072193205 0.3271879 0.7325033 0.05175122 -0.26179698 -0.10054237 -0.84051275 0.6250152 -0.29686624 0.030123565 -0.800365 0.25232962 -0.27594098 0.069909275 0.20998947 0.68927455 -0.7152999 -0.29505366 0.04410275 0.49105355 -0.2639091 0.028571267 -0.12217138 0.35936773 -0.32685167 0.50315714 0.09635556 -0.5089283 0.43128955 0.15283568 0.5550027 -0.08721633 0.07089656 -0.7158466 0.6614011 -0.11537618 -0.34553978 0.3500043 0.22638077 -0.94133246 -0.037471205 -0.22126225 0.27939326 -0.5282876 -0.27805987 -0.18107292 0.46884862 0.18793818 -0.057336085 0.6385577 -0.8142649 -0.6251422 0.01390747 0.10255983 -0.22125226 0.31222212 -0.4730398 0.38369316 -0.20464888 0.2623316 1.0161829 0.1382226 0.34106088 0.61791486 -0.07889466 -0.8454554 0.564197 0.3643595 0.041296896 0.35751802 -0.27739474 -0.08938584 0.25621986 -0.5332207 0.3982393 0.22417182 0.4189266 -0.7605766 -0.4925661 0.3511057 -0.067227885 -0.17586336 0.9760035 -0.23310833 -1.1987386 0.8489331 0.5372269 -0.4018867 0.6036158 -0.42354512 -0.41097352 -0.1835898 0.49003416 0.4574092 -0.070972 -0.04635583 -0.24975938 0.24691093 -0.034219075 0.007838041 0.024178606 -0.013520742 -0.06673078 -0.41375357 0.5296745 -0.86919296 0.65105385 -0.12180619 0.14179699 0.37592238 0.8215662 0.18525681 -0.16569197 0.80728185 0.08421969 0.66344434 0.0014215389 0.6306758 0.10981386 0.52914613 -0.18198656 0.77962697 0.23504908 0.13615057 -0.31537175 -0.3060357 -0.5631272 -0.6009321 0.38817018 0.19017705 0.46855468 0.5754248 -0.032436617 1.2091215 0.15280567 -0.5251296 1.0651406 0.399284 1.4176017 1.1701959 -0.9822422 0.4237579 -0.22111179 -0.8840147 0.20543651 -0.26867202 -0.52916884 0.1379494 0.38035095 0.65305567 0.9152607 0.36588413 0.2622283 0.15736106 -0.23176455 -0.54939604 0.8649475 0.3725654 0.2902949 0.23867095 -1.3086122 -0.57857543 0.47548333 -0.86706823 -0.25139636 0.5567062 -0.32671124 -1.1299477 -0.6360506 -0.015487222 -0.2600527 1.5516403 0.61771107 0.33625588 0.608648 -0.17412396 -0.050406776 -0.31408548 -0.46370038 -0.36980617 0.55964744 -0.66961825 0.12382054 -0.04858054 -0.4946799 -0.02371274 -0.6605331 0.7527629 -0.1351755 -0.9249046 0.2941687 -0.007012682 0.12626132 0.28524262 -0.99675846 0.2410812 0.603464 0.2223452 -0.7892053 0.31064296 -0.30463615 -0.4895659 0.48841444 0.9183146 -0.5464842 -0.8948792 0.5960642 -0.2372745 0.349043 0.06744258 -0.31030327 -0.053235468 -0.32097998 0.84573615 0.47370452 0.33549058 0.057780202 -0.27225086 -0.468309	Diarsene is an arsenic hydride that consists of two arsenic atoms joined by a double bond with each carrying a single hydrogen. It is an arsenic hydride and a member of diarsenes.
91741	-2.3515253 6.6804614 -6.461987 -3.8570547 3.7808998 -7.4172726 -12.788614 0.16830733 -3.7460883 -0.27095944 8.46006 -5.473099 -3.0072792 7.4299164 -1.8081251 0.4459632 8.112595 -3.647214 -15.66085 10.32068 -13.273794 -4.534458 3.3151352 -8.07572 -3.4909515 -1.2468033 3.5249434 6.053573 3.5818648 -2.4857726 -2.8928154 -0.10117273 7.453811 11.316548 -2.5758643 7.543555 11.813292 2.4374495 -0.21426618 -1.3523926 -6.007784 0.24019152 -0.18867084 -7.868143 -4.756887 -5.908987 8.392996 -10.082523 0.21329683 3.578455 8.246812 6.983036 7.950953 3.4579182 -0.3079774 6.0197797 -0.8787788 -5.8159947 -7.1418514 -3.9979713 5.355842 1.1051105 2.2457693 1.9347608 -2.300749 3.9846072 5.8080673 3.2385998 1.4566197 6.9601874 0.36878124 7.227639 -3.3179622 -0.70066553 -7.3457766 -3.0971446 -0.18755898 5.1394854 15.047491 6.9987965 4.816318 -5.307173 -2.5895174 -0.031065173 3.5770054 -6.8963504 -0.44122258 3.0628264 14.907431 0.4650541 -9.203021 -12.36833 0.63322175 3.6251035 -0.14398567 4.4847603 3.893105 -1.6259675 -9.467592 5.826719 7.355611 -5.484766 -4.889441 -4.5440283 -1.3750666 4.3712306 -1.1993771 2.487532 -0.5774771 5.1279655 -5.794529 -3.8848374 -1.8304884 -3.234671 0.47265804 -7.880886 -1.77086 5.693076 -1.5590537 4.9956574 7.184052 -10.580004 -7.1205134 -3.0476806 4.688547 -4.7205453 12.444192 7.8734264 -1.9501084 3.871948 8.9790745 -3.057874 -16.84795 10.531334 13.168486 6.5647554 -2.1294696 -6.720473 4.02038 4.1216564 -0.3816793 -0.062959954 1.6014168 6.8373647 10.725679 -18.338463 -6.3900943 6.5047007 -9.632434 1.1391861 5.21714 -8.012056 -6.9293823 6.9451313 -1.2366499 -3.9914105 10.602167 3.5086 -2.7657928 -7.4656096 -1.3185691 -3.4616792 -5.540297 -2.0639992 1.0645283 -8.427727 17.268736 1.8436226 -5.8854756 -4.5154185 -5.101338 -2.3547068 15.145838 -2.396443 9.633511 -9.857201 9.638252 -1.013221 -5.8664203 1.8145202 12.826774 3.2067251 -4.1568713 -2.7568944 10.667731 2.456932 -12.677512 4.8530416 3.4344978 4.099753 15.899786 0.23684695 -0.6914709 -8.570028 -4.0225797 -6.1088734 5.1210017 -4.1481237 -3.1702192 2.10615 3.8088334 -6.267442 2.1970456 2.2921486 -3.3885238 2.1051505 -4.3300786 -2.3668725 8.257048 2.8699744 -6.4392853 10.185443 4.706657 5.347177 12.185909 4.86683 -8.032548 3.3373754 -9.287358 0.09761301 8.06554 -9.55717 -11.3455925 -5.5285244 -7.776517 -0.63132155 6.301075 -4.8614078 4.938283 -1.1586864 6.4392285 17.464006 2.6790802 -4.9591103 -0.7652133 5.9301405 -2.9480171 4.882461 0.64918244 0.8652481 2.4444616 -4.331255 -3.9057736 8.359357 -1.0338454 -2.506357 9.091039 4.3090405 -10.438374 0.11110003 3.1308472 11.134708 11.265421 -1.3994834 -13.798606 -0.9814627 6.948695 -5.4886265 7.0935473 -7.188073 -2.8670084 -0.529832 -3.213766 4.844398 -9.507111 -4.010743 -0.42821985 1.7084523 2.2242737 1.5829399 6.6895313 -2.762866 5.782406 9.458797 18.708344 -9.60778 1.4327707 6.2518363 -2.2475674 -0.7440739 -15.132358 -2.9221485 -8.698318 10.132397 4.4723697 -0.020908348 1.0294201 -5.7073464 0.7652139 -1.8954053 7.2499475 2.2267523 8.4979925 -6.9241743 4.447223 -10.683402 2.2615285 10.802398 2.43046 5.823242	Hexaflumuron is an N-acylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-difluorobenzoyl group, while a hycrogen attached to the other nitorgen is replaced by a 3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl group. It is a benzoylurea insecticide, an organofluorine insecticide, an organochlorine insecticide, a dichlorobenzene, a N-acylurea and an aromatic ether.
71581239	9.489241 21.13329 7.4319744 -10.737344 6.96721 -24.442844 -5.9728746 17.987377 2.1418812 15.581508 19.775143 -16.148977 -0.22369793 6.350106 5.177428 -12.971879 5.465053 2.6249726 -34.125404 10.73321 -22.364069 -18.715815 -17.70746 -21.60103 -17.818316 11.196084 4.4552355 21.302038 -10.900563 -17.612658 -0.972301 -5.0084605 1.603947 17.765192 22.766737 10.818019 1.989943 24.606583 -1.2376939 8.414979 -13.622018 -5.6672726 -3.9105997 -9.08348 -21.502607 2.2329433 7.267304 0.9421387 -4.6983047 9.397421 25.34665 0.84874153 16.959414 13.119409 19.788698 -9.433382 3.216192 -2.8739638 -8.673051 -13.482003 5.4016633 -16.593925 8.4335 18.816568 0.6060355 -0.4148214 7.371397 0.40623033 7.40299 -0.7799192 1.0692809 5.956128 -21.177896 9.201347 -2.8984487 3.0689137 -18.485964 10.218435 7.3782887 5.9156237 -11.098699 -11.031586 -0.7674127 11.188442 3.1004524 -2.2606966 13.39756 9.419422 20.975048 -11.92205 -2.688416 2.7331216 10.026222 1.6169744 -7.9351025 -0.2565144 15.387588 -1.3934289 8.412332 6.90694 11.736608 10.541036 -12.769197 -1.4596312 -7.486402 0.06269037 1.8337433 -1.9183171 10.429446 25.286829 -20.469667 -1.9577191 -16.405901 -3.7115426 14.943763 0.61975044 -4.4380293 2.0406308 16.999107 17.39459 25.575066 -1.6468842 -25.362043 -0.50821024 14.157758 -31.290363 30.957083 21.188055 -1.9737302 24.274916 18.409666 -4.539809 -18.478107 19.329355 27.163137 0.06055651 10.335292 0.71047765 31.889572 15.3973465 -3.5576677 -5.3907704 4.619736 18.520508 30.830822 -29.54314 -6.601176 30.813795 -26.211115 2.8141775 14.910739 1.1126695 -26.115955 2.80947 -7.5639634 6.121676 19.093988 24.71809 29.255817 -10.99282 -18.620785 4.8111587 -22.173676 -14.192599 13.568638 -11.210741 27.442846 16.634663 -20.40513 2.9145422 8.918256 16.128815 9.813803 -6.080102 0.41491178 -6.8103275 29.156704 11.471891 -4.5380287 -11.367048 2.2426996 0.74813265 -8.73517 -2.7077742 15.100205 2.6600366 -4.236798 -3.0136547 6.0225444 4.1027927 14.50348 19.333117 0.7009524 -3.4939263 -7.3646674 5.7086 3.6372054 -0.13886179 -0.03847182 -0.4805749 -11.719362 -10.705804 12.545146 18.164968 3.5418706 0.086560756 3.0796633 -3.3620505 13.598922 12.759004 -0.54807436 3.2125385 3.101418 -1.9805756 0.09299815 8.750942 -6.5764523 5.262249 17.181103 -2.251168 -4.28519 -4.100168 -11.765754 9.375506 -25.374365 -8.78163 -6.612875 -0.86679274 -2.1253514 1.3563902 -0.96997046 13.552847 -7.52866 -9.061429 2.4957588 2.0453384 23.910566 -5.5180783 -3.9848378 -5.0541234 6.4677687 -1.601015 0.31038862 -8.308613 13.482224 1.3401155 4.2136135 -6.770771 -5.4552393 4.4848166 17.089283 6.7327847 5.384799 1.0403932 -1.0910441 6.018577 8.866525 -22.094025 -8.790821 -7.195061 0.5840099 -10.736065 -3.9050388 -5.567426 9.570982 -3.4818175 6.38555 0.47973573 14.014193 -7.6904616 -3.0736208 4.2252417 14.806762 0.7657101 21.099653 11.099925 -2.0532064 -14.133663 4.707157 0.7476517 -0.6896434 -6.2308583 -10.964561 -0.66009307 17.796995 -5.223582 0.36892357 -9.207323 11.222968 -0.70731175 20.404963 2.3200905 16.979902 -6.2344728 6.5238566 -18.639765 -0.2348246 9.5019 7.2127776 9.693561	(9Z)-pentadecenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z)-pentadecenoyl-CoA. It is a conjugate base of a (9Z)-pentadecenoyl-CoA.
2157	0.66305053 3.5535088 -0.1612475 -8.035257 1.9343771 -6.237326 -6.4388413 6.6706595 -7.2869067 3.898253 8.899331 -10.982845 0.60983944 8.265496 5.479082 -6.8715982 4.921474 0.96122086 -14.216351 7.0059137 -7.324318 -7.817622 -3.1539395 -11.589566 1.5586207 3.4201484 -1.0235797 8.781153 -3.1823833 -7.7317834 0.8188645 -3.6738148 0.6069275 4.970928 2.1034617 6.6006155 1.0134143 9.903595 0.7941987 2.1737113 -4.710907 -3.4195733 -3.6499722 -8.542901 1.8357354 1.3319913 8.22256 -5.5165863 -0.8104508 8.306407 10.179062 0.70358646 4.69425 8.991321 -0.6768734 -1.3880332 -0.8253051 -6.20579 -4.8210993 -1.697209 -1.5349476 -5.642655 -0.108570255 6.050994 1.6424651 4.373158 0.9208822 -2.8939562 -0.9604697 6.1197624 2.1171536 -4.209044 -7.6330767 0.9409478 -6.4066725 -2.7945602 -3.8139577 8.335219 10.419222 8.093945 -1.8074197 -2.475562 -0.07807672 1.5003097 2.2856996 -1.3832452 3.6523457 1.2343313 12.469798 -0.15579383 -1.8244458 -0.4084634 -0.81436425 -0.20619288 0.8895057 3.3064158 2.6246502 0.32747623 -0.82956415 4.7702613 2.3158114 -5.501356 -7.3987236 -2.5710855 -3.1266248 3.119081 3.9085302 -3.2706933 1.6000715 4.474423 -4.7294087 -0.667156 -10.192487 -0.4850277 6.414521 -2.9188848 3.323465 5.4866924 2.0774066 10.595883 8.981809 -1.8171972 -6.952456 -1.709275 9.19736 -12.454356 9.021908 7.247137 -1.5527722 4.4108286 13.587728 -2.8593154 -13.838438 9.489562 12.787435 6.905975 -1.7525804 -5.6617165 8.8228 6.77043 -8.106293 -0.2659733 -4.025288 3.562259 12.089269 -13.847261 -0.09460509 4.906304 -7.655005 2.9897072 7.545619 -3.8969235 -15.355898 3.8536463 -5.142125 -0.82577586 9.440979 2.9358199 4.1007257 -7.272582 -5.206963 0.28701866 -6.926527 -6.0410905 13.22288 -4.265692 12.073562 9.580041 -5.1105347 0.6508161 4.173302 4.987455 8.304353 -1.037884 0.54873663 -3.091309 11.95897 3.2359345 -11.927137 -4.201243 8.023074 0.67676973 -8.293695 -2.0011168 5.52846 -0.4166818 -8.432523 10.184917 -0.17952585 2.693722 6.1077013 2.11901 -2.9335363 1.5955017 -6.012751 -5.08331 1.4394274 1.0378015 0.13657296 -0.052832 -2.0288029 -11.995437 1.3446896 4.0522313 -2.9652905 -3.343787 -0.40933737 -0.19570789 1.8559859 4.1393437 -5.6987133 8.834022 7.321778 1.2490296 6.9851427 1.2150704 -5.7999353 4.767083 0.25116402 -2.2885976 1.5509794 -3.7852662 -10.201453 1.0084169 -13.623692 -0.13949957 8.474688 -2.8559556 3.9576762 -4.815332 4.251808 11.131642 0.31096882 -6.3753486 0.19348681 1.6324846 0.5266945 0.40186462 -1.1283643 1.1609539 2.6205475 -3.6970174 -2.5288768 -1.6159837 3.325582 -2.2153902 7.7975526 0.41337645 -7.273079 4.874845 2.950374 6.9196725 8.72606 0.06795144 -7.533647 -3.843805 5.587099 -7.417838 4.0474544 -10.197455 1.1618618 -5.565914 -2.4929829 0.35965735 -1.1283135 2.8530188 1.112213 -0.31253192 5.715544 4.926597 4.6840286 -4.798878 4.825624 9.082718 13.324289 -3.2100036 -0.1647888 3.7367058 3.015672 -1.688034 -10.346452 -6.8407817 -8.7925415 5.9890447 8.728931 -0.5721511 8.84859 -0.77646494 6.472278 0.5134995 5.33702 2.2541788 8.42148 -5.3284483 5.0631223 -8.479428 2.8743289 3.2362425 4.8843026 7.089319	Amiodarone is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a butyl group at position 2 and a 4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl group at position 3. It is a cardiovascular drug used for the treatment of cardiac dysrhythmias. It has a role as a cardiovascular drug. It is a member of 1-benzofurans, an organoiodine compound, an aromatic ketone and a tertiary amino compound.
9574101	5.7762623 9.533644 -2.6307817 -8.391401 -0.22771856 -8.739084 -8.534971 4.8781276 -8.840029 7.131032 8.6718855 -10.297438 1.337344 0.13920456 -0.9116207 -3.0462809 6.734176 1.5688459 -7.8811884 7.426873 -8.179549 -1.4491379 -7.8554635 -9.805886 -4.1875653 2.091028 4.3586793 12.425169 -5.946457 -7.22431 1.1412077 -0.2440344 0.3867807 7.826207 6.059098 1.8260309 1.7164 4.269556 0.95047957 5.828343 -8.210266 1.9196583 4.701556 0.65559345 -6.782592 -2.6765919 5.4541216 -3.2303216 -4.8773813 5.7116704 8.457634 1.9982215 0.9585674 2.0794833 2.5409908 0.3245155 1.0812967 -0.043476168 -5.5590096 -1.1147466 3.2411354 -5.733253 2.250768 6.151906 -3.0515847 4.5569806 1.0086658 1.8424575 1.5432476 2.932787 -0.43415087 5.1718497 -6.9158454 0.8315746 -2.0650325 -3.5642092 -5.8453083 6.5968976 4.7478747 9.372853 -8.006838 -7.558062 -3.4269335 9.24976 4.52265 -8.110677 2.2649918 -0.033326387 14.239302 -4.379421 0.12506291 -2.696878 -3.7054284 7.7895293 -1.5506979 4.1625476 -1.314751 -4.3000603 -4.9750323 1.5836042 1.5949197 -4.436619 -10.089849 -2.997796 4.4682083 -0.49432072 -4.4429636 -6.431054 -4.011277 10.65583 -5.9809422 -2.819338 -3.6450167 2.261105 9.276058 -7.585656 3.7601333 3.8659258 3.9538996 8.776222 1.3685257 -1.2217302 -5.4378676 -1.6020907 8.19679 -10.584065 12.838759 9.622464 1.7153301 7.8447323 10.497089 2.9097228 -12.174923 11.151387 8.866688 -0.74407935 -0.05238613 -0.21266179 9.657025 5.2936525 -2.1506124 -2.934551 3.2884429 7.2122297 9.677501 -9.787183 -4.908743 11.0619755 -8.88955 3.8329062 4.162629 -0.83290404 -4.819887 1.1196195 -1.3332314 -1.2733408 7.664901 5.0290036 7.6418695 -6.4455967 -11.255594 -2.625256 -10.2588825 -6.854581 0.56866175 -9.390299 16.865454 6.6310463 -5.694016 -3.9165113 -5.994889 1.0383735 7.1568003 0.40431365 0.4149223 -3.7976658 6.062249 9.529398 -12.162203 -6.7326384 9.400594 0.44953164 -6.537868 2.1509683 7.346413 1.7058189 -1.9018981 -0.45847088 0.07683906 5.4992886 11.869379 4.29074 4.45985 -4.7871084 -8.004993 1.3418137 4.1910415 1.8776685 2.34636 0.7303655 -0.39048928 -8.479782 2.653332 6.9521556 1.7354919 2.581212 4.560484 3.5464914 3.8321595 9.98567 0.393265 1.6922361 1.788839 -1.1921213 6.408107 5.5694833 -5.5887113 -4.953397 0.11458447 0.48990387 6.7730966 -4.0288396 -7.5694165 -2.7941704 -8.898263 0.88966167 -0.37186068 -1.4887905 -6.2593117 3.9782512 -3.2659075 1.3672887 -3.299205 -3.0742183 2.1046386 6.6681967 2.8469787 0.9265591 1.2342293 -2.0209143 2.365344 -4.6195855 -4.369678 0.6759799 -4.5681458 -5.0855513 3.9025354 1.0489264 -6.51589 4.4200816 10.328545 6.851522 4.3180823 1.3941033 -5.300214 5.233422 7.5092826 -8.313714 1.4618362 -6.485864 -2.5007966 -4.0412498 -6.4800997 -0.96626776 -4.5583057 -2.2963443 -0.78219736 3.6293726 8.864536 3.091961 -3.4330933 -1.0670128 1.9391667 8.054949 12.436386 -7.3020782 -2.881504 -1.9807972 -3.9183729 -2.8959787 -10.136954 -6.811221 -4.6309667 2.9160583 6.106583 -5.4511924 1.2223237 -3.4291542 6.4550242 -1.7920096 7.8852205 -2.1362753 10.043343 -1.9304591 0.13104469 -11.066132 2.3774505 -0.5949925 2.452535 8.054399	Ximelagatran is a member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted to the corresponding ethyl ester and in which the amidine group has been converted into the corresponding amidoxime. A prodrug for melagatran, ximelagatran was the first orally available direct thrombin inhibitor to be brought to market as an anticoagulant, but was withdrawn in 2006 following reports of it causing liver damage. It has a role as an anticoagulant, a prodrug, an EC 3.4.21.5 (thrombin) inhibitor and a serine protease inhibitor. It is a member of azetidines, an amidoxime, a secondary amino compound, an ethyl ester, a carboxamide, a tertiary carboxamide and a secondary carboxamide. It derives from a melagatran. It is a tautomer of a ximelagatran (hydroxylamine form).
67955	-1.376015 4.219651 -0.7743362 -1.6447501 2.3995543 -2.975274 -4.4007654 3.8136926 0.8944743 1.8256537 2.4468935 -3.820672 1.3694793 4.6547184 3.5425892 -0.14291263 -0.23367369 0.27314413 -7.0708566 2.635752 -4.536667 -1.3571517 -3.9710052 -2.379966 -3.1871617 -0.19136974 -0.402044 2.7055476 -0.37769362 -3.1450024 1.9076581 1.008694 1.7940819 2.2863405 3.3831387 2.068494 2.103464 2.3301265 2.6773727 -2.0891187 -0.2739643 0.33184293 -2.8350933 -1.2931181 -2.042135 -1.6647015 2.884231 -0.4180715 1.1819907 2.7817492 2.3796136 -0.9768451 2.3999991 2.5270267 1.4133924 -2.6984677 0.99794865 -1.9431648 -3.128785 -2.3803704 -1.7034892 0.018540174 2.515352 0.8068296 -2.403793 -0.13553053 -1.1720092 0.9236063 -0.897314 1.9503375 -1.3050115 0.43618894 -3.8299246 -1.5402172 -1.8250886 2.2869427 -3.563938 1.7790221 2.6418812 3.9694378 0.26139957 -0.33230644 2.33322 3.5380013 -1.5025762 0.88590336 2.7168078 -1.6436716 1.943111 -2.434604 -2.849207 -2.5291958 0.57317203 -0.4197499 0.5273868 1.0066794 0.21081686 -0.39704248 -1.7551048 -1.0038073 -1.3360944 -0.93756086 -2.503291 -0.72183585 3.0478153 -1.7349501 2.3053825 -1.1181579 -0.119713426 2.9727113 -1.9578341 -2.023676 -2.7709923 -2.5722716 3.902956 -2.9734936 2.9643 2.5427134 3.7692091 3.8745794 3.2516418 -1.2354745 -5.4077573 -0.10351281 5.321745 -1.7853097 7.5815244 1.0987939 0.49808595 3.210233 3.3477662 0.74784845 -5.2480173 3.8406696 5.808637 0.72510856 -1.2131605 -4.3974743 5.067443 6.326944 0.38332358 -2.2484634 0.8952906 5.1891627 2.9342136 -3.780078 -1.2095795 2.9399676 -7.2510996 0.77431655 2.9529676 0.9364965 -7.8171806 0.728772 -0.3146826 -3.1774669 3.7638187 0.98706836 2.6895046 -4.674549 0.013942793 0.4821876 -4.686624 -1.7664455 2.3707328 -4.4582906 4.324956 1.9098666 0.2680877 -1.3111131 -1.531389 -2.790472 4.5501337 -3.0974972 2.6668832 -1.1739953 -0.76761526 -1.0477021 0.50083464 0.11917859 2.6454253 -1.9053038 1.9254014 -1.178801 5.300946 -2.039799 -2.0551815 1.4399396 -1.5304815 -1.7208537 7.8204746 -0.35362267 -2.384303 -2.1678834 -1.8197956 -1.2349144 -2.1503747 -2.6893003 -0.17987946 -2.3813703 4.0346193 -3.7149718 3.1309173 2.265186 -1.6358352 2.8938696 1.0147985 -1.5057905 4.7755914 2.9469674 -0.027214155 4.928009 3.4738255 4.6789265 3.1192586 4.3223104 0.87415946 4.017758 -2.0457854 -0.60875356 1.3852823 -8.435332 -3.1356936 -1.2167076 -3.5023456 -0.7031451 3.9074683 -3.5746584 2.237826 -3.0605505 -3.738402 3.2582502 -0.22601417 -2.4299288 0.87294364 1.3666567 0.31421196 -0.21792904 2.7705505 0.087833434 1.6957256 -3.0775647 -1.9130181 -0.9734589 1.8346798 -0.057936076 1.4323747 -0.30713403 -0.49663025 -0.10098866 2.4825118 1.6840173 3.87256 -0.40902504 -3.3861938 0.9006565 1.5358746 -6.1741104 0.44561204 -2.684409 -2.232632 -1.4027663 -3.064032 2.773095 -3.4447734 0.85092276 -0.6597882 1.9431328 0.9635314 1.9349848 0.88530403 1.2266912 1.6447444 3.0459871 6.468614 -4.7156777 3.6208944 0.9695201 -0.08439043 -0.68771803 -0.92729425 -2.1742413 -0.8270705 2.4052622 2.0085053 -3.614461 0.60309404 -0.77184737 0.9676126 -4.1096983 3.3013582 0.7810086 1.4593558 -2.2403297 -0.4538746 -2.0015094 -0.10899974 2.1258268 -0.23359168 0.34969914	6-methyladenine is a methyladenine that is 9H-purin-6-amine substituted by a methyl group at the amino nitrogen. It has a role as a human metabolite. It is a 6-alkylaminopurine and a methyladenine.
45266659	4.585009 4.063053 3.2639127 -5.776192 -3.4447417 -7.0992665 -2.572708 3.5566854 -2.7043436 4.014728 4.5268984 -4.6473017 1.2394555 -2.1015453 -2.2075624 -2.9567323 -1.6305933 0.99076176 -1.8475182 3.1106899 -8.103373 -5.297865 -7.902454 -8.305767 -3.361389 3.9344072 2.7893693 5.362983 -3.9915493 -3.9910421 -1.5688097 -5.7314234 -0.5610765 3.4822578 4.830822 0.95612496 -0.033119716 4.7456837 -1.4194939 7.4438252 -4.8527036 -4.5880013 2.845412 1.0424672 -2.269994 0.99805146 1.1288383 -0.14475365 -4.328405 2.8582857 7.770906 -0.52570987 3.9427695 3.8673768 4.8422604 0.103957824 2.856715 1.2070962 -2.530385 1.1007248 0.24142155 -3.5471292 0.42310235 4.5236793 0.31131732 3.239589 1.7809049 -2.82585 2.3919694 0.23209459 1.818177 3.7116117 -4.9648356 -1.6142364 -4.179886 -2.9667318 -2.7479665 0.9881822 1.0185808 3.6756506 -4.604433 -4.112018 -1.341434 2.3645904 1.5686213 -6.3601785 0.74492913 4.254178 5.307795 2.9427729 0.6077056 0.17933697 -2.1342947 1.6274772 -3.1506045 4.107164 -0.33788097 -1.488538 -2.9374797 0.6328111 4.433262 -1.579654 -6.418905 -4.2302394 -2.692527 -0.017279893 -3.5415258 -2.1119523 -0.41207433 4.4152718 -2.8483057 -2.424693 -2.0356073 2.7150512 5.8666534 -2.5989804 1.158114 -0.4377066 4.9945064 4.043093 5.963234 -0.65476614 -4.3909516 -1.4777962 1.9851409 -6.6822443 7.8150744 7.0109224 0.5659576 1.0736705 6.7114863 -0.37053457 -5.769358 3.1031613 5.02402 1.6376926 2.915268 0.26598907 9.528649 -1.6767584 -2.8410633 0.26183924 2.1904607 6.0270596 4.9728146 -7.4656363 0.58779556 4.4117975 -1.0185626 2.7333157 -1.7971565 0.869015 -5.93827 -2.1759944 2.620281 -0.20775011 7.082912 2.5138283 4.264392 1.5708935 -6.925925 3.0636272 -2.2830842 -6.3783035 0.6440326 -6.2926226 5.807574 2.7812097 -4.1613417 2.2684093 -1.2519053 4.4845037 0.25400215 0.22183593 -0.6826115 -2.2995908 4.2849855 6.735971 -4.4494686 -9.35181 4.5335474 1.8729057 -5.05904 0.51817447 2.7431126 -1.4894751 -2.81072 1.7559128 3.502462 5.7817516 6.468999 9.548594 0.16744852 -0.36104348 -5.3200297 1.289438 2.655197 1.6505653 0.7467623 -1.4650778 -3.6931398 -1.4632565 4.7471805 6.2693005 -0.8463444 -1.4028121 2.2143862 3.4504523 2.761972 6.280562 -2.0193353 -1.1501284 0.17093073 -1.8755559 3.2451348 -0.24987197 -5.6373143 -4.39747 2.4474092 0.26097488 3.440543 -0.26541755 -3.9758153 2.2549474 -8.31066 -3.199585 -0.52428466 0.5568986 -3.6220212 3.9279203 -1.5912671 2.4093502 -1.2635491 -1.5058082 5.6719365 -0.7892997 4.773673 -0.64966434 -0.3593842 1.3034574 3.1381087 -1.1755044 -1.588098 -1.5145385 2.1057737 -2.8677955 -0.10753214 3.5798826 -4.5427976 1.4193721 5.5926924 4.0949154 1.1206551 4.417877 -2.221441 -0.14914584 4.975261 -7.658376 1.705395 -0.73799866 1.5677958 -1.6645648 -0.43957224 -2.8621364 -1.5718772 1.5448147 0.26392192 -0.17176741 7.98308 -1.0120289 -0.056994148 -0.5508021 2.6011407 6.8100934 8.002256 -1.8615818 2.1373045 -2.025624 -4.5187926 -2.4320858 -4.5861225 -3.1905143 -5.632203 -1.3885612 7.384615 -2.7089145 -0.52771103 -0.82476765 4.195027 0.9126868 10.199659 1.6972355 6.558571 -5.273717 -1.4895724 -7.1846023 -1.6835573 -1.8785219 6.115665 1.7543799	2'-deoxymugineate is conjugate base of 2'-deoxymugineic acid. It is a tricarboxylic acid trianion and an amino acid zwitterion. It is a conjugate base of a 2'-deoxymugineic acid.
91666383	10.372839 25.782312 5.1472406 -12.444583 2.7232397 -25.422253 -12.889263 11.936606 -9.96473 16.23853 28.678337 -20.058273 3.3616 6.5694766 2.2873766 -11.428214 7.893124 13.132384 -37.095 8.951897 -11.668939 -10.33055 -5.61594 -23.01408 -16.590454 13.879027 -0.107160226 26.835104 -13.100865 -18.516754 0.63585913 -11.718902 -6.1403527 14.301348 33.223843 14.209353 -3.0368 28.098892 -0.85419893 9.627789 -5.8120604 -14.648247 -5.4351177 -9.1557255 -25.654924 3.1657743 1.3559746 6.4963207 -6.2753644 13.865214 28.101578 9.012815 19.049286 14.684941 16.445547 -16.21516 -3.7292378 -2.709532 -7.076262 -11.108785 2.168598 -24.89957 2.272161 29.190477 5.529987 2.5192678 5.807555 0.3117339 13.920083 -15.666546 6.542063 -0.3600649 -17.962334 10.995844 -4.213441 5.274667 -15.784748 23.099117 8.762914 8.165611 -12.632343 -6.943177 2.4422975 19.89314 3.9663875 -0.844062 10.11682 8.243018 29.86043 -21.50351 3.6717331 5.880788 17.673119 -4.5143065 -8.312144 -2.3948138 10.028756 -0.89443415 10.167697 10.497928 14.308173 7.9308124 -19.227648 -2.2051735 -17.001854 9.59102 5.148883 -1.3851529 10.8898535 25.733765 -16.084929 3.1704342 -23.634638 -8.828821 11.84309 3.8912745 -13.987818 11.048652 22.077564 21.77651 36.79408 0.57153976 -14.326129 -0.6718505 22.845545 -47.493557 32.584446 35.361214 -5.776659 29.983273 24.726757 -13.050702 -17.965216 15.966608 32.094986 -5.2498055 15.566247 3.98568 33.698246 14.5015745 -8.247189 -2.25437 4.609857 13.056586 35.67083 -35.81578 -9.683025 36.488354 -25.83755 1.2154757 11.601902 -0.30651307 -30.460472 2.7228847 -9.039471 10.721273 15.324556 29.348553 40.065334 -11.040511 -28.083069 8.379001 -18.253838 -15.697068 22.518461 -4.0438557 25.714159 25.324142 -17.127693 12.514287 10.624939 19.876282 4.3730206 1.7116892 -2.5476868 -0.47703314 36.633564 10.558025 -13.733483 -14.447506 -2.0163255 6.452917 -13.656141 -2.2433698 18.24699 4.338915 -5.0048046 -4.1131573 11.947179 12.07998 10.928153 28.000097 1.7727101 -1.5637311 -1.0920174 11.101765 11.301555 8.502649 7.252484 5.060397 -11.280055 -4.4111395 10.114265 11.573056 12.870742 -8.744248 2.472189 -9.125375 9.107069 4.606445 -8.753374 2.4216392 11.911828 -15.5740185 0.8118332 0.5870018 -2.4597223 -6.621193 21.902786 -10.713415 -10.392157 7.964396 -16.518911 10.875964 -41.388313 2.231234 -19.19762 -5.621374 -9.848649 10.035265 9.971158 10.750837 -5.195505 -12.314547 3.0110786 1.4932919 33.05361 -5.464936 -17.609531 -10.651334 -1.108855 -7.7466145 2.390419 -8.578365 7.36749 7.824612 1.2363737 -4.2746882 -7.5299544 21.806894 20.395203 5.4865017 -0.7436408 3.3633235 10.0435705 -1.2079959 16.019268 -20.044222 -21.061335 -11.3427305 6.6964436 -11.999595 -5.0506163 -9.13897 12.503666 -2.5554545 9.229112 -8.126909 19.33601 -6.853638 -10.998055 -1.4914924 6.899451 1.7263829 10.857006 34.382153 -1.5642974 -11.058384 18.644753 -5.071316 -7.590212 -0.10960642 -12.501987 1.4297587 21.895195 8.454685 3.546952 -15.9375 16.280863 12.287066 16.069077 2.4714465 21.776665 -6.116023 13.737864 -13.931001 2.973888 1.984358 5.4473352 11.360718	CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-docosahexaenoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol.
5283538	6.8496847 14.189441 4.041583 -11.279198 3.8267274 -13.381209 -3.7010772 12.820451 -6.4675465 7.9196258 13.558778 -13.594019 2.93004 -3.5455892 -2.5021508 -7.739919 1.0804653 11.603574 -20.87764 2.5958695 -10.996629 -7.5696898 -2.4182377 -21.365938 -8.328257 12.055665 -0.11784993 17.738304 -11.758365 -10.62938 0.8241056 -7.455305 -2.0915627 11.19388 16.606556 10.615662 -6.4068313 25.473505 -3.60661 10.005507 -6.153296 -12.441165 -3.7764897 -8.660489 -21.24277 0.78021187 -2.100809 5.6484237 -2.107642 9.984984 17.195127 6.0408425 11.771993 11.347138 12.156769 -14.058791 1.3083522 -3.0432465 -3.2100635 -8.355835 -2.167481 -20.052362 4.1790485 26.136148 9.071745 2.4203768 -0.03567794 -3.4128666 11.383247 -2.9163175 0.4823975 -0.016757727 -14.068879 12.649528 -3.023218 1.9627835 -7.426367 13.345409 3.6704335 4.095029 -11.262871 -3.988814 -0.04946413 11.751971 2.0807967 -0.3759941 9.714205 7.157378 23.88045 -13.37904 3.8677166 9.784963 12.6027975 -2.6090832 -1.8879205 -1.7725229 9.038188 -2.7148812 13.617659 11.660565 13.222819 10.082253 -11.733221 -2.5281515 -17.705376 7.199849 3.9898233 0.26466316 8.1064415 19.680916 -10.55404 6.893151 -15.964601 -2.4786108 4.391351 0.7218429 -5.571202 5.645513 12.59971 15.741046 23.096567 6.1425867 -16.388948 -0.46566254 9.25177 -29.746733 17.745651 22.874008 1.8449998 16.449617 21.225374 -10.38885 -10.714193 11.054838 18.722765 -4.854792 11.75 6.234754 27.086445 3.906296 -11.120706 1.4179965 -1.1049715 9.789419 23.372704 -30.40633 -8.451879 24.227379 -18.620651 3.8439415 8.668295 1.3342493 -17.779629 4.2324643 -9.42116 9.011851 14.194047 23.215464 30.35661 -4.2384305 -20.622839 4.9502463 -15.2720585 -12.868173 14.097186 -0.84004945 16.04308 16.994688 -12.5224905 12.040524 11.089844 18.506712 -0.30355558 1.3406323 -6.057775 -2.579242 29.260363 9.867954 -17.985914 -20.275368 0.7347175 2.3786223 -9.643067 2.3439932 14.405295 8.681605 -1.690414 0.22844999 9.294941 13.363274 4.8662596 26.432102 -1.2274988 -2.8150105 -1.3200599 4.048166 6.063746 11.073698 5.2767158 2.959828 -15.934833 -2.8744185 9.820707 9.02152 5.9139204 -10.349363 1.2248596 1.0226103 2.891493 5.9618835 -7.5233555 -1.3253158 8.453146 -16.007627 -0.11115876 -1.2171042 -11.377 -1.9062773 21.491024 -5.409736 -9.217221 10.234223 -10.746871 11.1505 -32.67621 2.0074868 -11.055853 1.9844176 -11.635309 11.237431 2.8174348 6.707802 -10.269818 -9.368177 0.8477649 0.7521918 24.025158 -2.4783633 -10.378033 -1.3041319 -1.2071569 -3.5446784 6.1165934 -6.001688 8.18873 4.6405497 2.1399853 -5.047118 -5.1160765 13.704059 11.874277 -1.7585602 -1.8878051 2.1048548 4.0274076 -3.5810256 10.513046 -16.816296 -12.292155 -6.103161 3.2050018 -11.010521 -1.1553031 -8.789063 12.953002 -1.9680544 2.3560796 -11.503029 13.212859 -8.226126 -9.209759 -4.565603 5.57635 0.031879023 5.5213685 24.23733 -8.678831 -13.251237 12.870285 -6.0763116 -6.242932 -3.158925 -9.116348 -4.191502 15.9737835 5.0188556 4.874966 -6.2214785 11.716398 8.505033 15.527737 1.4946204 12.112907 -2.6814294 8.032509 -12.936528 6.5917487 1.2512381 8.619999 11.427764	1-O-hexadecanoyl-2-O-[(Z)-octadec-9-enoyl]-sn-glycerol 3-diphosphate is an optically active 1,2-diacylglycerol 3-diphosphate compound having a 1-hexadecanoyl substituent at the O-1 position and a (Z)-octadec-9-enoyl substituent at the O-2 position. It derives from a glycerol.
25229579	5.800536 8.198431 -3.3947563 -8.179959 0.10975753 -14.390867 -13.811173 9.64768 -8.768924 10.815279 25.388773 -17.40238 2.7548456 17.92249 13.410307 -15.087862 12.177577 3.0729976 -23.169731 8.422998 -10.03158 -13.003306 -3.5886922 -9.519413 -1.0873362 -0.74306667 5.213955 17.041845 -12.245443 -15.907957 -4.6530876 -4.816566 -1.941695 10.999539 7.314454 12.596543 1.9725153 7.4829335 -0.452421 -0.751298 -2.39124 -0.90652573 10.023466 -7.324429 -3.8162482 5.839966 13.572938 -8.267157 -4.8266068 1.9837705 13.09194 2.9364865 10.812049 12.077838 -8.738905 5.6315846 -11.417708 -0.59663975 -4.619819 -6.664379 9.1798935 -0.7780143 -6.9905214 3.4973416 -6.4145937 2.5775065 5.0812626 3.7281482 -1.947856 -2.4371338 9.033067 -8.842934 -8.412191 -3.6757429 -5.6825743 -6.623844 -9.616974 16.449036 18.859652 21.672672 6.224781 -4.900108 -5.0707536 13.181911 -1.0074521 -0.23495983 -11.014701 -2.7523046 17.095879 -3.57175 1.4445655 -4.7089324 -2.918591 1.072042 1.4087926 9.655663 7.0858974 0.76785266 -14.362284 7.6580873 -5.7678523 -10.245694 -12.544581 5.065497 -1.322718 6.863129 -2.2741487 -10.267148 4.925954 7.583406 -17.56488 2.0433018 -9.983435 -13.272152 8.556668 -0.564752 0.48270163 5.302429 0.4806401 25.78978 15.970031 -7.4614205 -1.7978133 -2.739314 19.140379 -19.574074 17.67748 6.1243534 1.1414325 11.928019 11.120414 -6.3124123 -12.415587 5.525015 14.60155 2.5284352 2.3649616 -8.301745 11.576114 16.68518 -9.74096 0.3607583 4.133988 1.7860615 19.920404 -13.74763 -15.306943 10.861612 -6.635981 -5.845813 9.801219 -13.526382 -15.185255 0.5203782 1.6175574 -7.246584 0.5777829 2.711714 9.366873 -7.2466245 -2.577251 5.5123606 -10.459164 -2.092444 11.910737 -3.8826094 15.5543 12.092194 -10.504462 -4.932947 6.122315 10.550093 7.6168957 1.4184352 0.15864058 1.331995 12.881502 6.875108 -9.597515 1.4561075 10.389305 6.698327 -13.814008 -6.7452507 4.3812904 2.9004395 -18.664648 11.6876955 -3.8000774 1.4334606 18.58236 7.3458605 3.6990778 -1.1513652 0.12327271 -4.6230865 12.434429 -2.2662978 2.7723053 -0.35885674 5.9844484 -17.207298 5.8670607 6.91366 -1.6556606 4.693657 4.005185 -8.234854 13.472209 4.0119414 -7.485853 15.710592 5.217581 2.0054338 13.455633 -4.1982203 0.2763916 -2.7585936 -4.6407733 -2.1404552 4.798056 -6.6015887 -17.927599 -4.550628 -9.466874 -2.7527046 7.8363776 -4.2045918 10.361122 -0.22096553 6.4309 20.291103 5.7582927 -5.9509716 -1.516803 -3.6509144 -0.5712823 -3.146285 -5.5942388 -12.778822 -0.40438905 -10.825191 -9.79593 -0.6085081 -6.0495515 5.6854954 12.778624 2.9848888 -10.231199 5.2356453 4.945303 15.4163 11.899434 -4.1741867 -10.502427 -5.298476 9.442279 -0.2717126 -1.1745875 -18.355198 4.6267805 -10.9768505 -8.657076 6.5536747 -10.390433 0.0133883655 6.2047668 6.994912 7.745711 5.92647 6.551081 -9.094279 2.9043183 25.897415 13.7676735 -1.6344429 4.8051367 16.667158 5.3830757 -6.6643605 -21.388744 -3.856004 -10.804963 12.822024 15.779469 -3.548063 7.0854406 1.2462131 16.59414 7.290497 15.775165 1.7246207 15.958238 -2.5083382 2.4185233 -8.409582 -0.38195813 6.9961333 12.043048 8.115928	SNIR2 dye is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR2(1-).
867	-0.6001548 1.1050837 -0.7802099 -1.1393237 -0.82619846 -2.888539 0.3177922 1.1437778 -0.3720833 0.515405 -0.13808289 -2.0686786 -0.0031339526 -0.47065935 -0.14051712 -0.87496734 1.3407753 -0.3824422 -2.9519968 1.8685658 -0.57483983 -2.400086 -0.37598658 -2.7617848 -0.3108881 0.27472675 0.6471649 1.5047245 -0.9990729 -2.6176221 -1.1720669 -0.77540475 1.0407193 2.4429388 0.6185918 2.5947878 -0.4521941 3.0156121 0.8145844 2.7823622 -2.004905 1.2980803 0.026263192 -0.23455834 -2.4613318 0.7039418 0.14048108 0.30857483 -0.46501073 1.6302879 1.4252965 0.9338286 0.73147786 2.4945369 0.849537 0.37274137 0.13492475 -0.09332272 0.49861622 -1.1117716 0.5720401 -1.9032385 0.9453356 1.837822 -1.9144176 0.74144155 1.0613302 0.5541189 0.9719578 0.12707248 2.022289 1.4279345 -1.5962725 -0.027154496 -0.5429641 -1.4827085 -1.9621761 0.6333871 0.5739625 1.2314181 -0.8965024 -2.4235346 -0.8230827 1.8363657 1.3055329 -1.2278538 -1.8201458 1.4590021 0.7867531 -0.5952663 -0.62797576 0.51199156 0.7612813 1.7692364 0.034204368 0.24960084 0.32344484 -1.5350862 -0.7978767 -0.6488453 0.7008462 -0.7809935 -1.9913012 -1.6091152 -1.272339 -0.05881817 -1.8101584 -0.0849771 -0.1642703 1.4719284 -0.40924346 -0.19065902 -1.9476421 -0.813859 -0.10824208 -0.5250402 1.0207083 1.909689 -0.31332305 1.7910546 0.59577376 0.07543629 -1.2185993 -1.329368 0.14865018 -1.3190962 2.08062 2.0597198 -1.1511625 0.40868425 1.2822095 0.032423705 -1.9632207 1.1373522 2.156503 0.56666565 -0.09120387 0.4871363 5.173698 0.8432155 -0.6780546 -0.23475829 -0.48690972 1.8538679 2.8979461 -3.6277206 -1.8559514 1.5526797 -0.7500519 0.86297065 0.6565162 -0.8233918 -2.4337232 0.36114123 0.1083653 0.8803744 2.9446 1.6503334 3.0200872 -0.69133973 -3.8217783 0.42420357 -0.46497035 -1.21802 -0.08047115 -2.0949266 3.9608626 1.681686 -1.8327411 0.6437794 0.4537355 1.105639 2.1857443 0.62610316 -0.10688055 0.38272423 3.5983758 2.3054967 -1.1598563 -1.2920343 1.5307456 -1.6885519 -2.7852392 0.99181545 1.9060557 1.1466933 -2.2732008 -0.060102545 0.46233663 1.0716932 3.1099038 1.7885653 1.2414932 -0.656042 -1.0054312 0.72020227 2.7573578 1.416612 1.1325818 -1.0587771 -3.138541 0.17172086 0.12299758 2.2230961 -1.3124293 -0.9394565 1.481942 0.26285398 0.9836602 1.3396813 0.5898526 0.804675 0.3253203 -1.6715873 3.1546803 -0.42075816 -2.537619 -1.961641 2.266129 0.07704739 -0.7376617 2.3306239 -2.3884432 2.7870007 -2.58723 0.2715171 -0.8705728 2.6834137 -1.5553111 0.34664777 0.75966704 0.6381843 -1.8321049 -0.7547842 -0.31178588 0.42740792 1.7969973 0.049798787 -2.55648 -0.6536209 0.40619847 0.2879456 -1.3965857 0.76864946 0.77956665 -2.4132376 0.2950909 -0.04487541 -1.9227171 -0.82929003 3.0613663 0.42365354 -1.8137621 0.2752549 -0.25670314 -0.6091124 2.4008605 -0.95864874 -0.39026904 -1.4557801 0.38984513 -2.8396802 -0.16677664 -0.46645665 -0.9817822 0.5254611 1.3813828 -0.9015069 0.7148893 -1.5205563 -1.0513741 0.88753986 2.3720555 2.4785588 0.8654817 0.8852205 -1.7372729 -0.9101881 -1.5968983 -0.6775338 -2.2010896 0.7133859 1.7960198 -0.95335114 0.6668334 -1.0338643 0.8197849 -0.060225725 1.7081895 -0.4945861 3.5682817 -1.8355292 1.7737474 -1.2408099 -0.5690236 -2.4226925 0.5259682 -0.70526797 2.970207 2.1319947	Malonic acid is an alpha,omega-dicarboxylic acid in which the two carboxy groups are separated by a single methylene group. It has a role as a human metabolite. It is a conjugate acid of a malonate(1-).
49852301	-1.327776 5.367738 -2.138234 -1.2733746 0.54358995 -9.073986 -1.9629049 0.3628459 2.634355 3.4040823 0.12806055 -5.003382 -3.1157222 2.7513673 1.1531255 -1.6993494 2.4927838 -3.7242193 -12.458825 3.5480332 -2.257806 -7.346863 -3.5333683 -0.75843066 -3.454415 2.423317 0.3746127 2.5485954 0.7512489 -3.9286458 0.68397236 -0.28757828 1.9534861 5.3746657 7.919777 -0.9213358 -3.8801622 2.4328232 1.1730417 0.87010926 -5.8623295 1.3714988 -1.4805717 -0.98042756 -3.6288304 -0.3497861 -0.9084103 2.166934 -3.0319946 8.06423 3.5788016 -1.416606 3.8335502 0.11321276 5.780668 1.4062223 -2.9924023 1.8932099 -3.369689 -1.6937054 3.8616 -3.0632532 1.2474947 1.6402811 -3.9688122 2.09295 2.9782035 5.5667286 -2.6948037 -2.4953458 1.3804615 3.268752 -6.71375 0.08266394 -0.4574104 -2.989974 -5.0140204 3.3270035 0.8427423 4.001579 -3.5399556 -4.320313 -3.7969942 2.643632 1.2688341 -1.3657162 4.3141766 0.3721655 3.284427 -0.7000517 -0.7372416 -0.39949143 -1.6308243 1.4454368 -2.0492191 -0.92496914 3.2646856 0.99903643 -0.987228 -2.0404785 5.225001 -0.93364316 -6.978533 -0.220004 6.7218213 -1.2326677 1.5747019 0.87886095 -0.4321339 0.9510683 -4.2273865 1.6482995 1.5985384 -0.10703358 8.137356 -4.6045213 2.3756187 0.9731471 4.1567698 4.032966 3.9355602 -1.6501013 -5.5628853 -1.6637489 0.9313482 -6.239251 7.268318 4.46565 -3.9357555 3.090938 2.8213978 2.7394192 -3.5867682 5.273973 9.197076 1.4250727 2.9680138 -1.0418054 7.572128 5.598203 -0.8906338 -1.4323801 1.1332624 0.7210212 7.7196198 -2.076616 -3.451013 6.2539506 -6.8077755 0.024382023 4.8564363 1.861348 -5.8637037 0.8618112 0.06789778 1.2331132 10.126659 2.5311017 5.7366657 -3.4543138 -6.188354 0.93401885 -1.9660906 -1.0033782 2.5062704 -2.6029563 11.951564 2.5591166 -5.257219 -2.900494 0.90890884 5.045467 3.8224177 -0.46729836 -0.19297042 -1.6110654 3.594655 4.239743 -0.68371665 -1.1901702 -3.9687514 -0.67860264 -5.4278383 -1.8851722 0.52428544 -3.0146537 1.0961533 -3.1895962 3.4369955 -0.22829467 5.027727 4.217603 1.283133 2.5711927 -1.9110848 3.3819103 2.888182 0.10122674 0.7763382 0.3751632 -0.9288981 -3.6223905 1.6698688 5.601365 0.83548385 0.15586467 1.1442448 2.1493826 3.0723655 4.675159 1.4608217 2.0825295 -1.534017 -1.8866268 -0.89343965 3.0403447 -1.2060765 1.7954469 2.8721147 -2.1086712 -0.30380723 -4.941699 -0.96213293 4.583209 -1.3962916 -3.9027817 -4.273566 -2.589166 -0.6062338 0.34538528 -0.77959704 0.5548776 -0.2822416 2.0223022 -1.471788 1.352711 4.8429694 -1.407318 -1.0106492 -2.408977 -1.8275844 0.31740022 -2.8604004 0.7196035 2.1650648 -1.3029664 -0.13082933 -0.9804809 0.6660351 -1.9941515 3.0272462 -0.19283822 -4.681468 7.0901265 3.5857127 6.36945 1.127553 -6.313244 -0.90762866 2.1310892 -2.821488 -2.5308225 -0.2799156 -0.29275987 1.689007 -0.46050748 2.9316487 3.6240804 2.6800375 0.2512875 -1.1109844 0.91867745 0.58578324 0.7276052 3.9486961 4.470925 1.1283349 -0.95723283 2.909619 2.5914922 0.7834573 -4.2143183 0.9931327 -0.17489868 4.3699093 -5.150745 -2.5069497 -2.071487 3.0590203 0.76771367 1.109206 -4.4700055 6.320341 -0.366935 -0.20187454 -7.5355277 1.8414799 -1.2868905 3.8358188 3.0164647	1D-1-guanidiniumyl-1-deoxy-3-dehydro-scyllo-inositol(1+) is a guanidinium ion that is the conjugate acid of 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol; major species at pH 7.3. It is a conjugate acid of a 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol.
159772	-1.2840495 3.8458838 -4.500034 -1.3755914 1.0724981 -5.9636607 -5.1219597 2.0715828 -3.8860927 4.047352 2.380799 -6.217967 0.7832234 0.20803633 1.4184486 -1.8341882 1.8082114 -0.9913829 -6.989334 2.9086633 -2.1824026 -1.1699847 -0.110328056 -4.4216995 1.0155183 -0.50510967 -1.1748098 3.7397764 -2.8242002 -5.021286 -1.351331 0.06416947 1.7436597 3.485796 0.20544729 2.0668023 -1.0891039 1.2172295 1.6098418 2.2081523 -3.169177 3.2961576 -0.44187889 -1.7815973 -2.9790142 -1.625119 2.5318184 -1.7232171 -3.037718 2.25037 3.443971 0.32286227 1.1205248 1.9267567 0.48773476 -0.82373524 -3.0296552 -3.507807 -2.585209 -1.1988991 1.6612364 -1.5964333 0.7440896 0.39650762 -2.7175927 3.2106862 1.1283517 1.481447 -2.145377 2.3761644 2.602589 1.7239027 -3.934348 0.03751172 -2.2418246 -2.1297936 -2.7130396 0.8728547 3.6510556 5.7742953 0.11568308 -3.9928749 -2.6490085 2.2965581 -0.20994762 -1.6608815 0.033224486 0.50750875 2.7760487 -0.12521565 -1.2233486 -2.0883543 -1.8374223 2.1514184 0.24831378 -0.44280103 0.5073206 -3.195849 -3.5117302 0.17985097 -0.2894858 -0.9902428 -3.5794282 -1.1507591 3.2407854 -0.8423977 1.2625941 -2.0131302 -0.12832783 1.6948625 -1.815237 -0.44106716 -3.1545036 -1.088638 4.698249 -2.6148384 4.71274 1.4422165 -0.017155193 3.656362 0.26611233 -2.0255198 -2.2203653 -0.8910602 2.5946898 -1.6158187 3.4450443 5.0059013 0.91857713 1.3417363 4.2093663 1.0899878 -3.4864404 2.675236 1.5084612 -0.3035431 -2.6396554 -2.2477002 3.0516713 2.261862 -0.7789095 -1.5770576 0.4263848 0.97657114 6.314499 -3.794265 -2.2889507 3.299879 -5.1010356 1.308315 4.5924015 -2.7844312 -3.369594 0.37424806 0.26724958 0.023622394 3.5838208 1.0250778 1.6466728 -3.1881204 -1.951771 -1.9161085 -0.95431674 -1.4418627 3.7420232 -2.8496237 7.2881083 2.4109423 -2.8227797 -2.7964296 -0.8737706 -0.20675112 4.006105 0.25101015 2.0856562 -1.8034366 4.0156255 1.3755924 -3.6745222 -2.4570367 4.338601 -1.4506713 -3.856764 -1.9404407 2.2627306 1.3411489 -4.1982055 -0.41147807 1.0408734 0.6555748 6.885376 -0.15534922 0.41428098 -0.3185566 -5.542905 0.18889144 3.242044 0.58254105 0.79991037 -1.4571204 -2.4788563 -6.500825 -0.33693135 2.5282319 0.5680242 0.36433345 2.50277 -0.25476646 4.852775 2.7840326 -1.7674348 5.1867433 1.5859474 -0.379152 4.00208 1.5879111 -1.9426765 1.1803001 1.6794622 -1.8525887 0.8725196 -4.565249 -4.4445095 -0.20139089 -5.0757666 1.9829197 1.5127518 -2.3657742 -1.0874718 -0.28902125 0.29469925 4.916848 -1.7250582 -1.016123 -1.4382597 2.375762 -0.20417666 -0.6870517 0.7891064 -1.3794566 1.3556601 -1.3637244 -1.6701381 1.7129031 -2.328891 -3.9653535 3.287967 0.2722148 -1.2072228 2.4080224 2.8933437 1.9220978 0.40108868 1.5304694 -1.8415389 3.140424 2.3038483 -3.409187 1.059034 -3.694755 -0.18474397 -2.675104 -2.8074672 0.30610257 -2.4585977 -0.5321601 -0.18279287 3.1944835 0.77914 1.605426 -2.1161027 0.22861773 1.7346774 4.7145834 3.8838549 -2.7236423 1.3312936 2.9150932 -0.01835315 0.61251634 -3.3569546 -4.885031 -0.3688758 1.4799331 1.995374 -2.954144 3.058894 -0.6368638 0.72912073 -1.4524902 2.2730606 -1.1193935 2.6901314 -1.1429021 1.0897954 -3.2249923 2.5463355 1.4254436 2.2517798 4.15249	4-guanidinobenzoic acid is benzoic acid substituted at the para position by a guanidino group. It is a member of guanidines and a member of benzoic acids.
21656293	1.7080292 2.2234907 1.3153104 -2.9331696 -0.97324634 -2.919376 -0.692819 2.7470548 -2.8724937 2.414475 2.774531 -3.7494414 0.9136337 -2.674291 -1.4907591 -3.059771 -0.4992022 1.4591464 -3.431806 0.08469339 -2.9642093 -3.5117786 -0.5475702 -5.377583 -1.2627143 2.8399954 1.4501978 3.3559203 -2.7701619 -3.7711394 -1.3343931 -3.4739692 0.06980158 2.861931 2.139881 2.6875858 -1.546019 5.2172737 0.033488017 5.897277 -1.9758959 -2.2920644 0.6580318 -0.73275465 -4.199693 0.98148507 -0.6219311 1.0165744 -1.3259015 1.7877773 4.3234468 1.3437986 2.355886 3.4116948 2.6620507 -1.5753902 1.3483008 -1.670752 0.052225992 -0.71771723 0.052722335 -4.004278 0.42614087 3.9080362 0.8799528 1.2739754 0.84471524 -0.5552587 1.924185 -0.5271945 1.1113358 0.64601064 -3.6323986 0.81771606 -1.5028931 -1.2103459 -1.5297006 0.72260094 0.15497363 0.57471144 -3.098597 -2.9084046 -0.374754 2.5879514 1.6663977 -0.86173725 0.40158427 2.113118 3.0822093 -1.3473513 0.869147 3.187245 1.5488019 1.2441251 -0.5595002 0.5174713 1.9167866 -0.93594867 0.6276125 1.3181281 2.3859975 0.7186841 -2.4203358 -1.1929299 -3.840087 1.1261861 -0.14289775 -0.6000628 1.0896375 4.190575 -1.3326368 1.1770899 -3.8162155 -0.22857025 1.0809382 0.3657546 1.0848536 1.7056593 2.465354 3.1288831 3.9449592 0.042384863 -2.53548 -1.2147034 0.6627396 -4.6735234 3.6742225 4.5326896 1.0334294 2.3664932 4.879808 -2.0598626 -3.3280244 2.3166614 2.8792727 0.1334513 1.8171126 0.87892205 6.7908716 0.27865556 -1.6653502 0.2419167 -0.86637014 3.266227 5.2042985 -6.637739 -1.577799 4.07813 -1.4447982 1.2563605 0.52083796 0.23072532 -3.665086 -0.03836318 -0.98898363 1.2858659 4.0874677 3.5248685 5.5105724 -0.41649187 -5.916494 1.603908 -1.9675032 -3.6152074 2.7048724 -2.1701992 3.507977 3.9919426 -3.4617019 2.7103329 1.4010962 3.8805957 0.20334157 0.94300354 -0.47366977 -0.34652552 5.4896417 3.6718616 -3.3295178 -5.9939604 2.154406 0.11779319 -2.914402 1.0530913 2.4736524 0.80566084 -2.7693462 1.1731113 1.7190788 3.2069993 2.1021216 5.8456836 0.12010264 -0.25730556 -1.9268441 0.7365415 1.6186656 2.799327 1.5199596 -0.14294639 -4.3513103 -1.1268598 1.354281 3.0628076 -0.462425 -2.8353689 1.6908748 0.7582302 1.4425181 1.9451222 -1.3272506 -0.14258657 2.3216906 -2.9010732 2.3035042 -0.8911208 -4.1350226 -2.0845182 3.6110566 -0.6781433 -0.62876165 3.305812 -3.4463248 2.554318 -7.727139 1.1114105 -1.0143543 0.75345266 -3.1942837 2.0318308 0.4484087 1.5502338 -3.0962188 -2.5447278 1.0166922 0.43999112 4.577142 -1.0715529 -1.5574999 0.15576564 0.84377944 -0.56646615 0.60779977 -0.8018384 1.4426723 -1.1392921 1.2366705 0.2671879 -2.1142318 2.000035 3.469723 0.5198954 -1.3309654 1.1608104 -0.03814161 -0.61214596 3.1684132 -2.5740528 -1.6181228 -2.7778304 1.2352564 -3.7035637 -0.710632 -2.3647413 1.2129854 0.8308765 0.26857105 -2.0219648 3.4652305 -1.9999926 -2.0460525 -0.4933756 2.6031415 2.8667972 0.7412459 2.3419125 -0.819223 -1.7058992 0.9549012 -1.4401317 -2.6203218 0.30583853 -0.8979577 -1.6795939 3.1334171 1.0245321 1.2077631 -0.345188 1.9994912 1.6726987 5.8425465 1.1477281 2.6002676 -0.84075356 1.1404159 -3.5989757 1.776742 -0.089846864 3.0232182 2.4538488	2-oxononanoate is the anion of 2-oxononanoic acid. It derives from a nonanoate. It is a conjugate base of a 2-oxononanoic acid.
11439770	-3.6803875 4.6783357 -1.9895142 -1.2227613 -4.232122 -5.082449 -5.9403424 -1.364718 -0.34659758 5.474694 6.5097413 -6.667797 1.4595426 14.475661 5.310591 0.31262523 7.819251 -1.7613726 -14.258682 7.546237 -2.3984027 -5.5387917 -1.8640019 -4.3569098 -4.421693 -0.36808306 -1.3080828 10.815281 -1.4010134 -3.812575 2.2506316 -3.2007933 1.6849806 6.4768863 5.737403 1.2601016 -1.4674321 5.9528866 -1.4563264 -1.941929 -2.0048225 3.5842085 1.2613981 -5.4868126 1.4579406 -9.34565 3.89579 -4.9617987 0.22655633 6.4721527 6.64889 -4.9969363 6.1228476 3.0705972 2.9796083 3.84091 -5.7661486 0.07529318 -4.209513 -1.7567718 -1.5201942 -1.9785035 -5.3973136 10.140564 0.057539478 -3.4029577 2.5975783 1.9308785 2.8649771 -0.10900749 -0.5129118 2.208834 -3.7276986 2.4531024 0.45753658 -2.3065882 -9.9298315 10.919513 6.4477735 8.872992 -2.9228964 -2.5692968 0.4064783 2.509026 1.3922104 -2.3777726 -0.77189875 -4.8697124 11.346376 -3.8449156 -2.9081612 -0.4318207 1.6067795 0.9141973 0.5862575 2.4074943 3.4218144 1.057626 -0.56399363 -2.417738 2.4374735 -6.6771464 -8.450838 -1.5853328 4.741453 4.273055 0.97189736 -8.577116 0.67063826 4.2398076 -3.769545 -1.607631 -4.6375213 -2.6834328 5.7082024 -2.909408 1.3915466 -0.51576746 3.3504143 3.7466185 3.3454475 0.8734431 -2.9868047 -0.90947413 7.018932 -11.662552 6.981051 2.852805 -5.072902 4.1401157 3.816392 -1.1383647 -9.150722 3.6243412 10.55769 3.5659156 1.2297592 -0.4192189 5.9335217 8.277567 -5.5617366 -0.42351577 -3.3557215 1.9150991 9.630044 -6.831382 -3.4840415 3.2232614 -7.9603214 3.1569083 4.461611 -1.343578 -14.016933 4.8901916 -0.11110813 2.0319767 6.357606 3.1231766 5.6256433 -7.478501 -7.3765984 2.648511 -2.3850694 -1.5331447 5.406628 -2.5197945 10.7716465 7.8811927 -6.7304535 -2.1731563 2.047857 4.4335794 3.064125 -1.5686206 0.9107354 -3.1927664 4.7238755 4.2676444 -3.2377372 1.2815063 2.1662307 0.45908418 -6.2682085 -3.531743 5.064188 -4.202453 -8.520384 2.4224818 1.8176653 1.1761465 3.32469 0.9608021 1.6780987 -0.48229367 -0.3174076 0.9899825 5.1248918 -2.7312026 2.6598544 2.0605845 2.5198927 -5.280081 4.0277467 5.7620907 1.8138509 -0.176626 -1.2304304 -2.2060597 4.0470157 4.39978 -1.3309202 4.625903 0.1771246 -4.9697328 2.8476934 1.9377972 -1.367491 3.5829985 2.579681 -1.3891202 3.8851075 -6.503285 -2.7963812 3.4735935 -8.887731 -3.2578146 2.1668696 -1.4481888 0.9008584 -1.8815198 4.4632444 7.232682 3.8440878 -4.2840867 -1.0674926 0.95220107 -0.1160091 -0.0159377 -3.5287223 -4.1624913 -1.5315015 -3.9093506 -2.1645775 -2.0242841 -0.10595003 -1.5430983 2.3307843 -1.4259475 -2.509271 -2.1234653 0.50635153 4.822486 2.2422948 2.0248876 -0.11242783 0.83425295 2.9776511 -6.9925857 -0.3587706 -1.7529103 -4.044579 -3.706082 -5.5342774 -0.5379895 -6.2956448 -0.5083364 0.22438341 0.76693267 1.4354149 2.879222 0.47253644 -5.4454 0.14880796 7.729173 8.273219 -3.2561536 3.5270772 6.716547 3.721654 -2.5949943 -12.796462 -6.690329 -9.101603 7.508822 5.70528 -6.3643866 0.20505571 -0.8054725 7.734297 1.688744 0.92602295 -1.2789378 12.277409 -1.1496658 1.7744795 -5.820052 1.6645949 -2.0420642 1.7721807 8.2433	Kadsurenin C is a neolignan with formula C21H26O5, originally isolated from Piper kadsura. It has a role as a plant metabolite and a platelet-activating factor receptor antagonist. It is an enone, a cyclic ketone, a bridged compound, a dimethoxybenzene, a carbobicyclic compound, a secondary alcohol and a neolignan.
121719	2.9407547 3.966852 -1.8100997 0.07471155 -2.389688 -1.4144874 -2.3069026 0.5555895 0.8331685 4.141072 2.8540359 -2.0977478 -0.8623608 6.1438236 0.26502353 -0.0021969527 7.095335 -0.74545944 -4.483329 1.8547944 -1.4109173 -5.0691347 -3.5636456 -0.16282937 -3.1666846 -0.10468139 0.6012205 6.243891 0.45489746 -1.8835512 0.2828014 0.19658042 -0.86876255 2.7646458 4.4552765 -0.9541199 -0.6219067 1.0468125 -2.8472078 -1.6281908 -1.3084667 0.94960994 5.453012 -1.8314756 -1.2815508 -2.518556 0.45218322 -1.0085903 0.19421455 1.2833585 3.6049907 -2.6730874 2.7920518 1.1204511 0.52765197 3.7397497 -0.4359147 1.4713869 -0.74989533 -0.0582736 2.299353 -0.86839586 -2.7122686 5.44236 -1.3203555 -0.99250716 2.1647027 3.3410668 0.8092905 -1.1002094 -1.2217879 1.1542464 -2.8369796 -0.73102623 2.0665805 -2.115423 -2.1055036 4.5352173 2.961521 2.4624815 -1.8500006 -0.628109 0.061919406 3.5475733 0.38466 -2.0664074 0.28722912 -3.0864584 4.6246576 -2.6178796 1.3134048 0.40860733 -1.6137424 1.1665863 -2.5073197 1.3372183 0.62773067 0.8269987 -1.8188589 -1.4964993 1.2364588 -5.0655518 -3.2596803 0.3475918 3.1834424 2.9350383 -2.8841975 -3.0119019 -1.1141187 2.6131012 -3.7690773 1.131677 1.3902097 -0.6308912 2.1848314 -2.89948 -0.78319955 -2.2851439 3.4998698 3.1648521 1.2575562 1.0423487 -2.0127003 -1.7496076 3.7421615 -4.060417 4.076203 -0.328922 -1.697851 2.9440377 1.2320405 -0.21730654 -3.6952345 0.9129133 5.069626 1.3397126 2.022961 1.7189027 2.2895951 4.7920985 -1.4198234 -0.9994799 0.19765952 2.975284 1.8574636 -0.8642572 -3.1682022 2.5812292 -3.1928127 -1.0742584 -0.84978724 -1.2713441 -4.7137895 1.4199218 1.9006445 -2.2045488 2.0094733 1.8619828 1.1395588 -2.959597 -1.9065069 1.9904594 -1.8983296 -2.0137885 -4.503331 0.1338118 4.490765 2.0955386 -3.0267568 -2.575782 -0.56397897 2.093524 0.34269178 -0.14265971 -0.3654058 -2.0629425 0.12954494 2.3557992 0.7820952 3.066593 -0.5635943 1.8589497 -2.7451718 -1.1273892 1.7670891 -1.044859 -4.4116855 0.2778979 2.5414474 0.39359078 2.9260252 2.5207062 1.0670625 -2.1340156 -0.1934582 0.764168 3.1624396 -0.35633615 0.94479835 2.2250872 1.376065 -1.5837345 2.3542986 3.6915433 0.81022227 0.8576808 1.5876547 -1.7482882 2.1488485 1.1674789 0.9227678 1.4744587 -1.7329996 -3.0137143 1.1735848 0.7995929 1.0704024 -1.7320247 -0.3361564 0.3945485 1.7468208 -2.2982135 -1.1574667 0.5277611 -1.4888229 -3.1550014 -0.8714713 -0.4382783 -0.016758889 1.75317 0.97914606 0.6138859 2.3736866 -0.96245164 0.11890573 1.3377321 1.683565 -0.3859124 -0.34487528 -4.3708487 -1.472024 -1.4459914 -2.6220493 -0.104233205 -1.8571585 -1.0550389 0.21368408 1.633129 -0.60641694 -2.4640927 0.92665285 1.6076384 -1.8463349 -0.06893754 0.768412 2.6333766 3.3522067 -2.5848165 0.52142656 0.025583759 -2.4922087 0.18983527 -2.7038207 -0.69453025 -3.578695 -1.6632652 1.6779753 -0.608093 1.9714981 -0.5306839 -0.039455593 -0.48330018 -0.66910833 4.140272 1.2148176 -0.778913 0.45669234 1.9613576 -0.3777066 -3.089371 -6.5396967 -1.7549702 -0.5836562 0.7857456 -0.77657133 -2.9148934 -5.0691257 -0.0932655 4.571777 1.8846447 0.82919556 -0.8390336 5.960928 2.537915 -1.5512948 -4.5276012 2.5467002 -1.816378 0.21045378 3.0186167	Pinocarvone is a bridged compound resulting from rearrangement of carvone. It has a role as a mouse metabolite. It is a bridged compound and a member of carvones.
738302	-2.3731604 1.7647116 -3.5694637 -1.6707815 0.7798029 -3.1224346 -2.4756587 3.102157 -3.2263758 2.3028235 4.2985024 -3.6180286 1.135342 3.8373256 4.165937 -2.6093419 0.44534245 -1.2804962 -6.8537726 3.2412117 -4.3171897 -2.0918932 0.13581969 -3.466653 0.64321387 -0.23398677 -0.20774153 3.6018622 -1.946096 -5.5342493 0.18368265 0.01569362 -0.28521767 5.2230196 1.2936022 3.7071288 -0.43749797 3.4075894 0.2546181 -1.115716 -0.7707908 1.8515594 2.5062711 -2.0682936 -2.056411 -1.0699457 5.4658675 -3.5070083 -0.70357215 3.6842203 3.5722804 -0.7375959 3.9923997 1.6558548 -0.4797525 0.47745195 -1.5133417 -1.9637501 -3.1902733 -0.85434365 -0.12778881 1.2226743 0.5683247 1.5847253 -4.4625144 2.3570282 0.37602413 0.07824594 -1.0644054 0.39470747 0.33858383 0.39671513 -1.9847686 0.62892973 -2.1960456 -0.7794187 -2.970431 2.6951168 5.487106 5.3351645 1.0854546 -1.2092679 0.28098333 1.2584054 0.2836786 -0.80264086 0.25051716 -0.18306543 4.109418 -0.96270657 -1.5136187 -2.4506254 -1.9374988 1.3916788 0.7957654 1.4503055 2.320453 -0.96015203 -2.2667851 0.7794889 -3.4181945 -2.9901278 -2.599804 0.8479956 1.7402345 0.61320704 -0.91691726 -4.043851 0.45496997 1.0767701 -6.412174 -1.0469407 -2.7037985 -3.6803849 2.334845 -0.829307 2.8686688 2.9672687 -2.0987837 4.92581 1.644631 -0.6052833 -1.9057751 -1.9170988 4.648735 -4.437395 4.9118257 2.4397266 0.27076545 2.3378584 5.2727785 -0.05692357 -5.072604 2.9075296 1.8148609 0.7584624 0.25310773 -3.6020455 1.6741248 2.7333827 -2.607178 -0.3003727 -1.0296695 0.2058329 5.9976673 -3.2795339 -1.2510349 2.11325 -3.8693223 -0.02359853 5.0027976 -4.736734 -4.886984 1.4530175 -0.55221057 -2.602626 0.96881586 -1.1575811 1.033712 -4.277504 -0.4200688 -0.76227176 -5.0696793 0.86423826 2.7674823 -2.2469888 5.458886 4.4493084 -2.9043932 -0.78398824 1.7094858 -0.16179612 3.7128139 1.5441722 1.9543669 -2.695973 3.8200471 2.4611015 -3.9051826 -0.48543766 4.037917 1.8976171 -2.6679795 0.6112941 1.4407474 1.1656677 -3.933344 2.9425623 -1.3522371 0.4529003 5.097171 0.16327134 0.9647117 -0.20379236 -0.56045306 -3.3856015 1.8464658 -0.19720525 0.0051271133 0.42300168 0.7439513 -6.814396 2.0521502 1.7013196 0.22256026 2.0571835 0.46593156 -0.29837638 3.2363915 3.1712985 -1.9258606 4.7666383 1.7065581 1.6742247 3.489759 1.7647634 -1.1560209 3.1280339 -1.4169782 -1.1978327 -0.23763306 -4.931818 -5.385624 -0.62369645 -2.8741095 -0.80113614 3.9599347 -0.44735172 0.91868305 -0.44084215 1.2206166 7.1800466 0.2024366 -1.3349899 -0.61947507 1.5270414 -2.063202 0.3638955 -0.04412957 -0.7354711 0.37103385 -1.6124496 -1.1358268 -0.17971057 -3.2889225 -0.676604 3.7954483 -0.45434895 -3.8561227 0.9261286 0.45937425 2.6819239 4.1332493 1.0280762 -3.3621485 -0.11372341 2.2469714 -1.8901931 0.7315569 -3.42798 0.63983023 -0.20602717 -1.9058149 2.340823 -3.2461028 -0.55026543 -0.04341232 1.2894299 0.83182824 4.697318 0.3640614 -1.6285906 0.5686083 4.9045186 5.949765 -5.5141706 1.1259539 3.6680613 3.0641372 -1.6112424 -6.2206984 -4.2039704 -2.2529361 6.1699753 3.4709435 -2.705978 3.9700594 -0.46840918 3.8996327 0.91034436 3.1340742 -1.613396 4.4765773 -2.2070818 -0.2849778 -4.238128 0.7646099 2.7205887 1.832951 1.4261419	N,N-dimethyl-N'-p-tolylsulfamide is a member of the class of sulfamides that is N,N-dimethylsulfuric diamide substituted by a 4-methylphenyl group at the amino nitrogen atom. It is a metabolite of the agrochemical tolylfluanid. It has a role as a marine xenobiotic metabolite.
14336535	7.6094694 4.270876 -6.093792 -1.820126 -3.631901 0.6135713 -8.6467085 0.41327477 -0.70954835 7.5064554 3.6508822 -3.0049913 3.3883102 15.365246 4.5493717 -0.9039848 7.366491 -2.6132133 -2.6470695 6.2788186 -4.9267964 -5.0317235 -7.8843265 -2.1521735 -3.6664066 1.5918692 0.27174884 12.336175 -0.5976201 -4.4631276 0.79037 -0.2848994 0.455045 5.425177 6.8670945 0.93688214 2.434647 2.3767164 -3.3361552 0.40733567 -2.527986 3.6843436 11.472725 -1.2489929 0.74284935 -3.9716287 5.210408 -5.198522 -0.62391806 3.3463426 5.4065704 -5.3936195 3.2149975 0.8927472 1.6988026 3.9116073 0.15841997 0.63771665 -1.4253609 0.33965436 4.253056 -4.1941137 -3.2463126 5.241058 -2.3700793 -0.56771064 -1.6425976 3.6314793 -1.4574165 -0.40556708 1.7314571 3.3710206 -2.692902 -6.164398 3.2616718 -2.7110405 -1.2971189 6.143438 7.6453104 3.6059654 -1.5980028 -1.5142928 2.8877358 6.169488 2.8171031 -4.708501 2.596247 -6.8748064 12.525262 -6.0785074 -0.46159762 -0.18421116 -1.2249393 2.1102448 -2.2864187 4.762594 -1.3874848 0.9950846 -4.8103466 -1.051902 0.42841077 -11.277505 -5.6516285 -0.44606322 3.9785683 0.8476215 -3.3783758 -5.7709484 -1.3306218 2.243646 -3.122458 1.6256335 -1.196254 -1.0186037 4.131351 -4.2911425 2.002405 -0.78858185 5.069521 6.0081954 1.9576671 1.9602394 0.88926023 -1.31775 6.4102325 -8.847108 7.0137815 1.5078484 -1.3354288 8.64501 5.702102 4.466095 -10.893138 0.8085704 7.237788 3.459647 2.1182969 4.403277 6.5527363 9.163306 -3.5343368 -1.1434333 -2.981052 4.8093085 -0.22545493 -6.7731085 -2.3376422 1.976707 -5.40196 1.5380387 -4.9303417 -4.4049964 -8.494712 2.5400548 1.8126022 -4.6633067 3.2651815 3.803602 1.5994352 -4.198086 -3.9784417 0.7778748 -6.1428633 -4.4380336 -3.680253 -1.6289227 -0.55629027 2.5290294 -2.8953795 -1.925297 -1.3702734 2.4707403 1.3386467 2.9190655 -1.2361203 -2.2183807 -2.522851 7.5452323 0.665469 2.6441844 3.826622 4.435865 -3.0993865 -1.087165 3.5519845 -2.9414992 -6.171601 3.2972724 -1.9443372 3.0241017 5.056173 3.2439554 2.9599047 -3.1200726 -1.9936112 -0.31460148 1.8422332 -2.90692 1.2506742 2.6668692 4.354563 -4.044098 4.3263893 5.131679 -0.15565977 3.3019361 2.9803486 -3.7720397 2.1924417 5.5206766 1.1643753 1.5724859 -1.3884624 -0.3018433 2.0087967 2.1753604 0.07437436 -1.5569012 -1.9286232 -2.2672744 4.257203 -2.6335611 -3.8952663 -0.84466076 -1.87722 -4.7682014 1.6510832 -0.8216712 -0.4593811 -1.163002 1.5342257 0.46408188 5.8221507 -6.354103 4.406241 3.1807292 0.5492813 0.5281708 1.8474205 -5.3760686 -3.259574 -2.7715695 -3.357083 0.74739355 -5.5457025 -1.6163874 3.1845176 3.6335769 -2.0172966 -4.3782706 -0.9190709 5.232614 3.6639109 0.55710393 -0.39960557 2.9909294 5.704266 -2.7858922 2.1347725 -3.074107 -6.5966654 2.0103724 -7.6928844 -1.5114762 -10.009939 -3.04851 0.44154218 -0.7972228 1.0162057 2.8779964 -0.7551559 0.69392234 -1.5447564 7.9273033 0.024653763 -10.422397 1.4129921 2.6347575 -1.3114117 -4.457187 -10.39876 -0.034857042 -2.914614 2.2010965 1.8517773 -8.253192 -4.80475 0.96878797 2.3102684 2.8273919 -0.16103098 0.63374877 6.5106463 0.76064503 -3.6958218 -10.017989 2.8464437 -1.3329399 -3.706189 4.3265977	Cembrene C is a fourteen-membered macrocyclic diterpene consisting of 12-isopropylidene-1,5,9-trimethylcyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9. It has a role as a bacterial metabolite. It is a diterpene, a macrocycle and a cycloalkatriene. It derives from a hydride of a cembrane.
5460160	-0.5454168 1.2829673 -0.7421858 -0.68329465 -3.5225909 -2.246948 0.8384541 1.5363122 -1.0145242 2.0207524 3.1070423 -1.1884714 1.1941034 1.1971841 0.28911746 -1.3503765 3.2933407 -0.20103464 -5.7930956 1.6431562 -2.8109362 -2.9562778 -0.4408248 -2.8446038 -3.6358619 -1.0074284 2.0438135 3.5523834 -1.5619227 -2.0271053 -0.3592286 -0.34800524 0.95419914 5.093103 2.9815037 4.1561923 2.0089946 1.0566028 -0.19107546 2.460789 -1.1870638 0.33459628 -0.27811912 -2.043808 -2.345419 0.9973657 2.5305915 -0.33976364 -1.2465622 2.146674 3.037152 1.0554938 1.3117129 0.7247905 2.1686773 2.6654987 0.34630927 0.24549958 0.37685284 -1.5635599 1.4212015 -1.8773845 1.9322765 3.5283904 -1.9431325 0.8690491 2.815897 0.82278806 1.1927842 -0.2461577 0.41281283 2.9323456 -2.878719 1.4533348 -0.23798206 0.22866018 -2.8258586 0.36474827 1.3217274 1.8913248 -1.9152396 -0.74325776 0.63619214 2.4230688 1.1036 -2.564445 -0.03636706 0.8301563 2.5095587 -0.38601604 -1.133988 -1.3570408 1.0107417 2.1375387 -0.35261804 1.9568641 1.7230437 0.41307628 -0.22485676 0.13860264 1.8182267 0.012687944 -0.16391289 -1.4616598 -0.90470564 -0.53424823 -3.1352954 1.725768 0.69050515 2.306231 -2.874459 -2.5650508 -2.7702882 -2.014905 -1.2482225 -0.015333044 -0.7000035 1.5858281 0.8300449 2.2342222 0.2144723 0.14459485 -0.48707682 -1.3268719 -0.27081585 -2.7996912 3.4148917 2.7837822 -1.3706962 2.2477787 2.0097346 -0.19589499 -3.364429 0.7964131 2.1776044 -0.10142332 -0.37840438 0.5177766 4.89893 1.3185688 -2.1523724 -0.84347224 0.56132 2.466499 4.079828 -5.3178897 -2.6910882 2.3115382 -2.0604725 0.2927417 0.37410504 -1.6093714 -4.0323815 2.0036798 0.39380673 0.51106334 1.4455583 1.5026206 2.4122853 -1.2550703 -1.3675839 1.6666179 -0.81602687 -1.7833552 -0.64376026 -0.6991155 3.7544706 2.5128443 -2.4104342 -0.97326964 0.58832216 3.5533082 0.93524694 -0.2621457 0.0655956 -0.9751502 5.0019884 3.3826773 -1.8827434 -1.2963021 1.7964327 -2.38487 -2.7162173 1.5104142 0.86357605 0.13762993 -1.7957832 0.20114374 1.1373382 0.35040915 2.2872238 2.1169531 2.3199706 -1.9011207 2.1013892 2.0652037 1.7850583 -0.79185975 0.76701117 0.08563137 -1.212383 0.27611163 1.2210581 1.2902763 -1.5298578 1.0647005 0.37831914 -0.42444664 2.5043569 1.2265173 2.035276 1.4675041 0.2640462 0.047304645 2.078398 0.6045082 -1.5574001 0.846827 2.4230363 1.1133943 0.27058563 0.7961482 -1.0914749 1.6705865 -3.1325338 -0.78717434 -1.2228293 1.6637979 -0.7864974 0.83643293 0.84437203 2.8047514 -0.89084744 -0.48150647 0.8757891 -0.14351764 0.22359799 -0.7406944 -0.73626465 -1.8626857 0.0369623 1.3178089 0.6833241 -0.677896 0.61452866 0.15371475 -0.47075647 0.0746378 -2.4099734 0.48320258 2.4129102 2.5107133 1.0637456 1.7951723 -1.3438582 -0.39279643 1.5197434 -1.5263406 0.8675957 1.2435439 -0.31831712 -0.54032606 -1.6311369 -1.7564985 -1.141704 0.08611262 3.3367858 0.03462383 2.8178408 -1.4151005 0.31015193 -0.61972755 0.57273054 1.9737225 2.4220347 -0.50749296 -1.3974444 0.6865792 -0.12409659 -0.9718129 -3.5508125 0.49801144 -2.1620288 1.1769389 3.0389268 -0.7649327 -1.2756643 0.029230908 2.6192038 1.8259956 3.4492128 -0.9882027 4.0466175 -1.9443632 -1.3343723 -3.2476232 -0.64068234 1.8870481 2.0065105 0.3687347	(R)-4-dehydropantoic acid is the 4-dehydro derivative of (R)-pantoic acid. It is a 2-hydroxy monocarboxylic acid and an aldehyde. It derives from a (R)-pantoic acid. It is a conjugate acid of a (R)-4-dehydropantoate.
129011090	3.220853 7.6022625 -0.28695685 -2.333654 -2.0445466 -14.416061 -3.8161056 -0.6260502 6.1622863 5.2021637 5.5374956 -7.6479077 -5.6373863 13.010125 4.7930684 1.2608427 10.736031 -3.8979483 -16.906546 10.730482 -7.3158903 -11.171047 -8.4419365 -5.895225 -7.717471 2.9092023 0.91233176 13.697407 0.5990265 -4.014892 1.9390576 1.9442958 3.7528288 8.727054 13.745941 0.4174569 -1.4864475 6.6122646 -0.3676588 -0.5177901 -10.011447 4.3078003 5.5463514 -2.0952973 0.42265937 -2.982527 4.411677 -1.1440442 -1.631688 13.153524 6.906683 -3.4869926 6.4638605 0.65966463 6.7541766 6.473295 -4.1934576 6.607628 -3.5782015 0.043595776 3.362017 -6.8397007 -3.2141714 8.172276 -5.423751 -1.8682461 2.500434 5.486778 0.47228432 -3.660517 -1.6116751 4.1192718 -5.4790854 0.93133336 2.8962288 -9.222887 -11.210115 13.861445 5.637258 6.275878 -4.722581 -7.248434 -3.0666018 5.8900514 4.4611945 -7.266347 4.854112 -2.5359166 12.430441 -5.5078993 2.4583561 -5.3933554 -3.8203318 3.654947 -1.4900506 1.2521458 2.2685664 1.8453202 -4.0704904 -3.1565769 5.117562 -10.183539 -13.491271 -0.24802715 10.750502 5.108085 -6.6732316 -6.0196753 -2.9895926 5.5354667 -8.370084 2.7461472 5.8871703 -1.3751403 12.770847 -10.997268 -0.6861368 2.2759383 8.574091 9.60389 6.123537 3.262201 -8.2884245 -5.0565696 10.079588 -15.624396 13.622045 7.325915 -11.00281 8.310031 1.6164471 3.4685833 -13.660803 7.140291 17.891087 6.5554266 5.841825 -0.39618185 11.649804 11.357316 -8.0956 -0.59726346 2.2694728 5.8903975 11.3616085 -7.1592917 -7.4349236 9.068241 -9.066653 2.8499014 4.507966 -0.94486505 -10.3694515 2.9379752 1.538103 2.4555206 13.252994 4.782542 10.156661 -7.4789557 -13.459464 1.7133006 -7.7220745 -3.2831256 -3.2936778 -4.227309 21.137087 5.7400045 -6.7200036 -3.8113968 1.3369017 5.757165 7.0587626 -0.9414397 -2.628359 -1.2744569 4.8981075 9.644199 -4.3023624 4.092972 -3.1763806 3.2971747 -12.799854 -1.4916191 5.543648 -3.1254094 -0.8848574 -4.212298 1.4389551 2.0042877 9.94003 5.0057516 5.3844543 -1.0608838 -1.606995 4.048896 6.2298994 -0.6668285 1.4424773 1.9664041 4.2301846 -2.3949723 6.3880663 9.937091 5.3446755 3.4469821 0.13241453 0.52889735 2.0608087 8.020591 -0.20710057 0.72388273 -6.217479 -4.7032833 2.5887415 6.0369916 -1.0693557 -2.6846416 0.92879474 -2.9144936 3.8183587 -8.42869 -4.9212623 3.080356 -1.792477 -9.182865 -2.9272962 0.22152656 2.166311 2.8112552 0.90485984 2.9438906 5.1185966 0.59413385 -1.7623237 2.921585 5.0916247 1.4260049 -5.4619594 -6.9466577 -5.812419 -5.9350443 -5.97379 1.88977 -0.4081167 -1.2674372 2.2836556 1.2790171 -2.8910131 -3.9874258 3.2506347 4.8744397 -3.0263667 5.3984566 1.5566089 8.99524 5.045903 -11.463729 -0.9680922 1.2448313 -8.273245 -1.7558422 -3.115596 1.0486641 -7.3118505 -5.0699916 3.18441 -0.18875502 7.231106 1.729769 0.0460885 -1.4108772 -1.654709 9.172999 14.132543 3.2079458 -0.463352 -2.5777314 0.40825632 -2.7374692 -8.962924 -7.7522492 -0.035968065 2.348662 4.3300304 -10.541003 -8.167053 -3.8131433 12.9964695 4.6277175 2.5966456 -4.518528 16.588026 -1.1698166 -0.053420305 -13.219347 1.612469 -6.113907 5.432951 6.5898976	4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 4-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 4. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 4-hydroxy-17beta-estradiol. It is a conjugate acid of a 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide)(1-).
5283211	3.092204 8.566203 0.68676215 -4.1704845 -1.5539861 -6.8579607 -4.867227 2.9212732 -6.3667617 6.5985336 7.655404 -6.1680613 2.2464082 2.9867637 2.0628169 -3.604203 4.592716 3.9883885 -13.204263 3.9553418 -2.9926124 -4.817909 -2.2746153 -9.3419895 -6.2424088 6.6670995 3.0612803 11.421922 -4.1312323 -6.5167084 0.04117644 -4.678314 -2.1357787 6.5585113 12.856217 5.8483973 -1.2750331 8.647732 -1.7980399 3.7561026 -0.20970604 -5.168513 -0.12852061 -0.39909652 -8.900706 1.3180355 -0.8441615 2.5544624 -1.5992985 5.7064962 7.0254426 3.6551845 6.9679565 5.2233105 3.4158432 -4.73548 -1.251526 1.0823457 0.6853499 -4.697521 0.62673116 -9.343231 -0.11566588 11.075387 1.8987507 -0.3187652 2.65335 0.1500113 4.1869726 -7.929629 3.5308769 0.49244726 -5.697111 2.2752988 -0.5433346 1.9184418 -5.1328907 8.109944 2.4339004 1.3820894 -5.311267 -0.4838981 2.8295546 8.41936 1.9943626 -2.3464305 0.09598899 -0.23554286 9.687399 -7.189664 2.470052 3.19033 6.916433 -1.8092871 -1.5547383 0.307663 -0.4067374 0.25628537 1.6818204 1.7630737 4.7349167 0.27011478 -6.4863625 -2.135259 -3.7068985 5.609103 -1.5031775 1.7786157 3.3255842 6.680602 -5.5211296 1.0673511 -9.490814 -4.5465117 0.54598916 -0.29065505 -6.06271 6.053396 6.2445016 9.190011 10.634908 2.3017712 -0.3182907 1.0115091 7.538334 -16.7345 9.394091 11.436272 -6.0389457 8.096739 9.338068 -4.5764303 -4.892476 3.3332334 9.133309 -4.134407 3.2164507 1.4538574 11.882081 3.5836287 -2.2534804 0.59308445 2.5900164 6.5741587 9.531103 -12.894233 -3.8913188 9.145422 -8.532831 -0.58132493 -0.2549382 -2.0528948 -10.573602 3.2038066 -1.9486623 1.3407587 2.6944535 9.230447 13.477342 -3.6659856 -11.641849 5.1902366 -1.453051 -5.7775393 6.918699 0.24422365 6.7486353 8.819518 -4.225263 4.7219615 0.27987817 8.730524 0.23745987 1.3931522 -2.4536297 1.5295426 11.71098 4.654748 -5.8481474 -5.568735 -0.29131174 1.9863873 -7.642174 0.48649397 6.8348765 3.133318 -3.295514 -3.5117822 5.171482 6.209048 2.9167514 9.951326 0.20230195 -1.9907285 2.562148 5.580086 5.42185 3.4570107 5.4573236 2.0601077 -0.5542445 1.0452914 2.16319 1.8674293 3.787933 -4.6562376 0.33604562 -4.9055305 2.610675 -1.697383 -0.8873606 1.6407408 5.1537495 -9.444254 2.9701827 -1.6217055 -0.605896 -5.121744 5.927019 -4.431691 -2.7031558 6.092734 -4.0392513 5.639777 -13.914861 2.3611631 -8.547063 0.6602005 -4.263226 6.3295975 3.3550155 0.7892877 -0.12948984 -3.427376 2.3404572 -1.6045536 9.275986 -2.5839987 -8.196794 -6.845355 -2.8619688 -2.4119382 1.1918137 -3.540545 2.9691944 3.5177667 -2.18402 -2.5248513 -5.093566 7.5457125 8.52634 1.2470586 -1.7734185 4.088551 3.9233449 -3.4766576 9.125833 -4.424433 -8.850021 -3.9393277 2.763156 -5.0924034 -3.3101542 -4.072333 2.362053 2.145561 7.32973 -3.588815 7.859472 -2.8410902 -4.353536 -1.6963637 0.09065682 0.68861264 1.6384819 11.712627 -1.4002087 -0.4728741 6.171853 -4.004179 -6.652722 4.435625 -1.4537984 1.6009842 7.0077524 4.0879173 -1.738303 -3.0440664 8.506102 6.616105 4.7589025 0.14555423 6.704391 -2.032119 2.5787413 -3.7538428 2.8207388 0.6563007 2.3216639 2.5963907	Hepoxilin A3 is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an 8-hydroxy substituent and an 11S,12S-epoxy group. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a hepoxilin, an epoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a hepoxilin A3(1-).
51351787	-5.741397 38.031708 16.071037 -10.198512 1.6239686 -88.04151 7.646544 6.431861 48.34266 24.688631 4.608751 -28.430271 -34.30805 34.630966 25.436846 -19.893574 25.73512 -32.500637 -113.3533 44.728924 -26.502964 -66.01607 -52.583492 -31.186497 -46.7692 9.44435 11.670274 43.79489 -0.2546665 -30.591328 6.6912184 -5.8083844 14.419126 40.175785 84.17313 4.567923 -19.10363 49.069736 7.4039826 -2.070925 -42.29094 13.001696 -11.033815 -5.139332 -24.666857 4.643715 -2.4456007 29.587065 -3.9676275 90.14992 39.87943 -17.481068 48.680912 14.576518 70.52737 -4.5220413 -18.609463 34.153217 -19.623756 -18.10315 20.885645 -39.090954 6.8308444 38.678493 -27.601673 2.853823 19.675396 11.606344 6.5603924 -31.6383 7.943648 25.044867 -54.171402 24.950035 -1.0432788 -23.148905 -77.76639 53.67119 -1.6653447 6.7797346 -42.996502 -29.233637 -23.322672 15.024267 22.147963 -8.690431 43.2762 10.480624 42.40181 -19.581364 -6.3939257 0.5820751 9.562131 11.564503 -8.674431 -21.526049 43.54001 10.871321 7.8759933 -14.738443 45.221935 1.0766022 -64.28428 -6.95681 29.895437 22.474184 -2.7171712 3.9551957 14.60238 28.377316 -36.11875 26.58439 4.5707793 -9.953508 59.74581 -41.423542 -24.005764 22.477692 50.390728 44.875416 51.563824 17.093037 -47.43822 -8.683647 27.078419 -99.74443 77.84102 44.55614 -53.296516 43.68602 8.846624 13.019596 -59.782505 73.32046 100.09249 16.77956 25.611292 -8.27552 81.79254 64.873146 -42.086826 0.2868098 13.074922 25.527231 100.50634 -55.650375 -34.639267 74.5316 -68.418785 13.734632 36.005165 16.997282 -57.565605 21.59667 1.4136188 26.929245 82.48762 58.0388 97.64358 -24.00975 -88.47127 8.65869 -42.71675 -11.846686 28.472763 -13.183576 121.48475 40.7917 -51.714867 2.0285037 39.40428 59.110523 33.5017 -9.282136 -20.049337 -2.1059394 69.03623 59.282738 -17.061993 -14.697857 -44.65031 10.99663 -47.98963 -0.55843675 16.57714 -10.495728 11.426266 -34.323334 14.5215435 -2.6780705 28.489313 38.859222 13.705702 22.103767 3.7207458 33.91523 13.835927 3.8312914 8.022022 14.251914 -1.0510597 -6.18499 30.579496 62.84922 24.380844 -6.4919176 -10.179051 -1.5368235 2.0761201 38.40142 3.0863373 -8.819039 -34.25802 -26.42052 -20.0177 32.663864 -6.900504 2.9426715 32.581573 -27.966486 -13.757316 1.1237915 -8.597605 43.53371 -30.881422 -36.543716 -46.529922 14.5796995 19.664417 22.413046 2.9170787 15.135733 7.217418 -0.17056721 -6.163479 5.809499 55.045174 -9.878746 -62.47474 -33.891438 -14.801402 -2.5783033 -0.28910515 -14.620578 36.69746 13.5736475 3.544128 -32.264275 -12.943055 -0.34698176 17.207996 12.910908 -22.863422 24.38696 29.970404 34.381004 3.4914408 -70.140045 -31.698715 13.636884 -32.147137 -35.848465 6.7077293 -5.67006 14.106553 -12.35437 34.71179 23.911787 43.419216 -12.059696 -1.1620427 1.9086949 10.165071 1.1616653 68.07814 68.17926 -7.1660566 -31.635998 34.346767 26.068401 -3.4282575 -6.844593 -2.0032089 -2.2217462 48.19606 -40.11639 -25.024813 -21.4886 59.768566 19.88023 26.799618 -20.707182 76.930115 -5.8501844 19.702162 -66.27208 -10.602667 -9.779618 37.15252 20.195929	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man8GlcNAc2 branched decasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
71581154	2.4570184 7.0836325 2.6926982 -12.614961 0.90228784 -8.783081 -4.403088 7.2291293 -8.686185 4.5903654 8.81712 -12.620363 0.83002913 -3.244395 -2.0274467 -5.420858 -2.015216 5.7962475 -14.618386 0.36397234 -9.485527 -6.3950233 -1.3144939 -17.897057 -4.4830046 10.179283 2.7158144 12.497062 -8.076428 -8.140074 3.0306864 -8.165327 -2.715594 9.072503 11.724616 9.290406 -7.0603485 17.466755 -4.689133 10.050169 -2.1925237 -13.252129 -1.285548 -3.0813782 -14.785728 -0.62238777 -3.238939 5.5967417 -1.3929827 11.02758 10.053442 5.6505985 8.676706 7.4712315 6.6996584 -9.415092 3.381102 0.062204897 0.5007562 -6.333302 -2.7400675 -15.915241 4.4730635 17.787075 6.6292415 1.3236893 1.6440438 -0.69137734 3.3686538 -4.0395064 -0.4874699 -0.05265996 -8.073208 6.486291 -4.3772993 0.6799383 -3.454383 8.316421 2.3209124 3.7517953 -10.724562 -1.5175884 0.4813069 11.127615 3.8948236 -2.1664577 4.537649 3.9030087 18.595327 -7.9347315 2.7966857 7.333372 6.687262 -1.7685096 1.1720458 0.9750689 0.41970837 1.9787427 4.638056 10.572861 7.6827526 5.948182 -7.2635903 -1.7666594 -9.807941 5.8213544 -0.4943487 4.3033304 4.555225 12.123298 -8.369772 4.6852436 -12.466147 -3.16183 1.8737024 -2.5013158 -4.0414214 7.3406215 8.0320835 14.781527 15.827952 6.428993 -8.679539 1.0246097 6.0367055 -20.85873 11.470362 17.051197 -0.02587843 8.096918 17.219816 -8.623226 -6.582596 6.2603283 9.531039 -5.515268 4.715108 3.2992194 20.547031 -1.1040491 -9.498051 1.2073762 2.1041489 8.50265 15.636226 -22.65443 -7.2620525 14.699306 -12.567227 0.90818477 3.439588 -1.7527859 -11.280803 6.02163 -6.5408087 2.7565327 6.7897534 14.473156 20.416477 -2.1580648 -13.683762 3.6581042 -7.3009067 -11.5989685 10.254596 1.8342482 9.278408 11.759218 -6.4447613 9.3054085 3.5899556 14.266842 -2.2712302 0.9180494 -4.835875 -2.2162726 19.77577 10.008676 -18.96524 -20.614777 2.027811 2.05138 -7.5565705 3.5398922 10.7728405 7.0320783 -2.9383786 1.1110142 7.7721295 14.2259865 4.866797 18.041061 -4.1486573 -2.879447 0.21126649 1.9024755 2.4413202 9.761681 7.8964567 1.8892393 -6.9421396 -0.8555798 5.0358553 5.6799073 2.7791815 -10.418196 1.3107047 -0.31877583 1.7888082 0.3773952 -4.0832086 -1.752188 5.941567 -12.260695 -0.42824048 0.15792368 -9.097869 -2.3870027 11.398584 -5.214122 -4.658588 8.277287 -6.5238113 6.686444 -24.856985 3.4063976 -7.710415 1.671371 -10.283779 12.08676 0.49518478 2.646407 -8.4060135 -6.6336765 3.3327327 -1.2435896 14.058504 0.5911604 -7.3002367 0.06517558 -2.392646 -3.7861273 5.5667305 -4.4158134 6.820305 5.952085 1.1664932 -4.2660522 -6.7447443 11.020263 9.44855 -0.15487055 -1.1289959 4.509334 2.3230147 -6.5170674 9.593435 -8.46305 -9.462661 -4.533546 3.1936855 -8.09708 -1.9177021 -4.76334 7.853025 1.17937 3.2278926 -6.919712 11.46535 -5.5218735 -6.470739 -6.442038 -0.15503547 3.1628587 3.2982585 15.635502 -4.2496758 -3.4987354 9.635249 -5.8865848 -8.875113 1.177028 -3.6550035 -0.58060217 14.329197 5.9196854 0.11962565 -0.23177832 10.526367 8.479644 12.493926 3.524062 9.760262 -3.29747 3.0810347 -11.440365 5.5447216 0.08975549 5.706644 6.31637	N-pentadecanoyl-15-methylhexadecasphing-4-enine is a N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 15 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
657298	-0.58116853 2.6180346 -0.5878061 0.20049995 0.6706846 -1.49787 -0.80582285 2.9282374 0.6268949 -0.44842625 1.3432267 -3.770113 2.5627947 4.973579 0.43960786 -1.594564 0.42271405 1.446512 -5.0525646 2.5284894 -3.2350123 -1.2420714 -0.8557651 -3.4459546 -1.4039083 -0.03237872 -0.25155148 1.9935795 -1.8077617 -2.82319 -0.8752516 -0.95229673 1.51145 3.4396744 2.309379 2.4242115 0.8251363 2.0426927 0.47152412 -0.4642891 1.0066874 -0.8034201 -0.48181373 -2.5407627 -2.273375 -0.12232577 2.222229 0.15999098 0.32207546 0.4777943 3.0134478 -0.7749804 0.0024067461 2.5988727 -0.7499429 -2.650148 0.21847981 -3.602867 -1.783558 -0.027101971 -2.1585815 0.000508707 0.8962843 3.2634401 -0.08516674 1.5557165 -1.7421255 1.5943873 0.8318177 -0.5464046 0.5536748 0.3863783 -2.5588346 -1.3197224 -0.95293725 -0.3925393 -2.251085 2.6699364 2.94748 3.3630931 0.8696773 -2.09304 2.1622174 2.903557 -1.6342087 -0.06669535 2.2280889 0.57228464 2.270494 -2.4624288 -0.7799909 0.26212737 0.6967369 -0.055484265 -0.42012307 1.1451122 0.717559 -0.94803953 -0.39553866 0.40297595 -0.74596786 0.2515812 -2.7663703 -0.0047788173 1.2672402 0.1885898 3.219068 -1.495167 -0.8924582 3.2492235 -1.7093962 -1.879519 -2.4900436 -1.4453102 2.0988188 -0.13212426 2.435828 -0.30887645 1.667508 3.41333 2.78308 -0.4101791 -4.7707825 -2.5393457 3.224793 -3.1393273 4.8944993 1.7020708 1.9468764 3.6114874 4.362096 -1.5224205 -4.6220217 1.9837068 5.7367454 0.42029947 1.3285509 -0.33176854 4.351671 4.825968 -0.50686 -1.0392122 1.5227603 2.8763704 4.197831 -0.82640445 -0.6244358 2.7555661 -2.830082 1.0861813 1.6819656 1.1064215 -8.422744 -0.7454768 -0.9793322 -1.0099987 3.2107108 1.0362434 1.9369793 -3.9275708 -1.0222032 0.86071527 -4.1086693 -1.4316229 2.7931237 -3.2547495 3.8615847 2.291018 -1.9421376 0.27099818 -0.3623678 0.46245846 2.1108496 -1.461072 1.1699052 -0.7781011 3.3913987 0.77901864 0.016178787 0.82963866 1.3613605 -0.65471244 -1.0288652 -0.4612965 4.087307 -2.7740908 -2.7681737 1.4631616 1.2514561 -1.2437699 5.351099 2.8279433 -0.82725525 -1.467458 -1.7373185 0.6201363 1.7420443 -0.9237953 -0.25894874 -1.1307839 0.4665865 -3.1955605 2.8146563 1.4344038 0.20648995 1.596167 0.38073927 -1.866204 2.374601 1.5572233 0.070107386 3.0951881 2.5335934 1.2708747 3.6387243 1.2107534 -0.60069466 2.1512105 -0.45527095 -0.81781286 0.036469348 -4.6955123 -2.8632014 -0.5572744 -5.0537004 -0.8994034 0.8934176 -3.1216629 0.37811023 -3.590659 0.6214836 2.880413 0.11117656 -1.1018945 -0.52878165 -0.30394295 1.9981003 0.5529316 1.2150702 0.7196088 2.7658198 -4.0585184 -1.3636866 -0.4489827 0.44612324 -1.3413321 2.9684904 -0.34360415 -0.8683871 1.6524079 3.3329844 1.0057611 1.7679632 1.5600514 -0.73090076 0.9962776 1.8646686 -3.429389 -0.79184884 -2.0793388 0.3599761 -1.6593144 -4.422699 0.8375797 -2.7606752 0.92361116 -0.0112469345 -0.70345086 2.1740189 0.5780041 0.93456 -0.5654186 0.2875193 2.7331085 2.1614146 -1.291303 2.2446585 1.5294394 0.767845 -2.4417467 -1.890212 -3.1939862 -3.1222177 1.5383447 3.3434057 -1.237491 -0.1341916 -0.76124275 2.6706471 -0.2919469 0.767961 -0.22220972 3.881316 -2.675704 0.87256813 -1.8600408 -0.32751435 -0.22004043 0.956033 0.85130954	6-propyl-2-thiouracil is a pyrimidinethione consisting of uracil in which the 2-oxo group is substituted by a thio group and the hydrogen at position 6 is substituted by a propyl group. It has a role as an antithyroid drug, a carcinogenic agent, an antimetabolite, a hormone antagonist, an EC 1.14.13.39 (nitric oxide synthase) inhibitor, an antioxidant and an antidote to paracetamol poisoning. It derives from a uracil.
10207	-2.2118766 4.218702 -2.3285801 -3.4920857 -0.3399119 -5.764551 -4.037661 2.1760087 -0.37654662 0.66802853 5.6783423 -6.858934 0.82084686 9.491222 4.4617157 -0.96415037 4.476426 2.615899 -9.243478 3.1626203 -2.6226206 -5.1052732 0.778239 -5.2652907 1.7957045 -0.90347826 -0.41952097 7.4549046 -2.6219532 -3.2504745 -1.2358047 -0.47867993 2.800655 3.0128973 0.8920959 4.755145 0.022304788 1.7198232 0.94394636 -1.6290184 -0.92637 -0.016553499 0.5701369 -6.9206095 0.5388335 -2.1922114 7.2314596 -2.9218097 1.2314104 5.4868817 5.5976334 0.08893865 2.3158097 4.3215117 -2.63629 1.3646818 -5.241785 -4.235245 -2.3249648 -1.0850743 -3.5949934 -0.63411397 -2.3063748 1.0049509 -2.1131732 0.050213426 0.8591783 3.4188344 -3.3587523 5.767566 3.1775985 0.06839548 -0.17403667 -0.4325415 -1.9220798 -4.6342483 -5.3376007 9.196673 7.934162 8.520346 0.7963301 -3.7989182 0.8569306 0.41101587 -0.13265005 -0.3410032 0.9937773 -3.6598222 8.302932 -3.8340445 -1.0360439 -4.6948977 -1.4794015 -0.03403522 1.150438 1.9973996 1.6354647 1.1108936 -5.2405825 0.9378523 -0.7026786 -5.816595 -7.4781528 -1.9365398 5.897396 0.05721721 -0.39904833 -2.3108606 1.276162 -0.7891187 -3.6586044 -3.6818686 -2.3044798 -1.8149909 6.690241 -3.35891 1.6838539 -1.7386044 2.3274732 6.304674 4.1518455 -0.06008291 -6.858202 -1.6541771 7.5037236 -5.0725665 5.0769653 4.422533 -2.0942802 1.9019173 3.709053 1.0066171 -7.527601 -1.076625 9.857894 5.6834393 -0.8629092 -3.397727 4.2143784 8.0500965 -4.6785927 -1.06373 -2.5116966 3.8025377 8.475319 -5.768933 -3.5590873 0.7029778 -6.624435 1.9943042 9.418726 -3.9576833 -14.026796 2.8772326 -2.1201718 1.1559869 6.459956 1.4500425 -1.9261324 -6.802954 -1.3202585 1.5194776 -3.1561298 -2.1683412 6.4731164 -3.5871592 10.167191 2.7899535 -1.7975817 -4.392268 -0.859704 0.23366041 5.5699224 -2.888117 0.51931524 -2.4406908 4.2229233 0.16616446 -3.2025337 3.807923 4.31785 -2.0857275 -7.349918 -3.5884168 2.3316233 -2.2686963 -5.6056466 5.2620234 -0.904881 -0.093924485 3.6642425 0.891255 1.1126904 -0.36205116 -7.047623 -1.4773579 3.7328215 -2.199002 -1.1486522 -0.84669924 1.0449761 -9.139778 1.9402894 3.1713579 -0.16634746 1.5402124 -0.754094 -3.5551713 5.181515 1.2848542 0.1001567 8.959962 1.2809244 0.9460229 3.4090168 -0.20136935 -1.3533049 4.2935843 0.18972349 -3.018541 1.528258 -7.5515995 -3.7430022 -0.3941747 -5.906928 -1.7531916 6.448683 -3.2163439 1.8606129 -6.259226 3.6081734 8.171646 3.3733776 -2.8866534 -3.0464735 -0.6638621 -1.9133104 0.060178846 1.9472938 -2.639148 -1.2168779 -7.240144 -5.8345685 0.16651708 1.6371768 -3.886809 3.3335369 -0.4755453 -2.1211793 0.36951494 2.994681 5.929254 2.9632306 -0.35881525 -2.109806 -1.5854232 3.2101288 -5.267192 1.4508336 -5.5564795 0.035749525 -6.615027 -6.0463467 3.1508605 -5.2109222 0.05030784 2.2734554 1.3278757 0.8398104 3.4010115 2.466667 -1.005417 -0.16062948 9.713527 9.131505 -0.8728017 3.9845595 3.7642205 2.0238042 -1.629169 -9.225858 -7.268311 -4.760407 6.1783824 6.683589 -5.549338 2.3093262 0.17359251 7.411697 1.8158104 -0.48567283 0.9423497 6.6789784 -1.1222918 2.306833 -5.109331 4.370011 -1.1743608 2.0233219 6.1451845	Aloe emodin is a dihydroxyanthraquinone that is chrysazin carrying a hydroxymethyl group at position 3. It has been isolated from plant species of the genus Aloe. It has a role as an antineoplastic agent and a plant metabolite. It is a dihydroxyanthraquinone and an aromatic primary alcohol. It derives from a chrysazin.
24848739	3.1363149 2.0627878 -1.3680876 -2.3522363 -3.3060052 -0.21057193 -3.806769 0.4812678 0.99741054 4.8829393 1.8148986 -1.2523658 0.84186834 5.929938 1.3330065 0.26251754 5.421842 -1.6419339 -2.624755 2.29749 -0.9450997 -5.4556766 -6.881049 -0.89379674 -3.5671597 -0.20398946 0.43520647 6.010583 0.47360104 -2.8674836 1.3847953 0.28595847 -0.9035019 1.9337603 4.295582 -0.9175723 -0.30113062 3.4601684 -1.9956172 -0.6570155 -1.96537 2.5544007 7.324616 0.09184201 1.0049546 -1.8765124 0.74245614 -2.0283115 -2.0205452 1.9783671 4.1580396 -4.1195116 2.7050471 0.11609036 1.8646855 3.6362822 -0.31802455 3.393086 -0.445864 0.54344857 3.4711251 -2.2962942 -2.4275956 6.9156923 -1.8290122 -0.118416905 0.62100315 0.83056134 1.3458352 -0.9998327 -0.49995762 1.3771663 -3.1896555 -1.1606534 1.3496724 -1.1037222 -2.4810786 3.576265 2.7119117 2.5831957 -3.385421 -0.12707978 1.6172411 3.9048219 1.3041788 -2.805351 2.317404 -2.8623922 5.5334897 -1.6625615 -0.18840683 1.5807575 -1.0875325 1.9304601 -2.564494 1.337381 0.60353744 -0.28061458 -2.3399074 -1.0898142 1.7679907 -5.044843 -4.0414352 -0.33211297 2.367767 1.7859824 -2.8650103 -4.212808 -0.68438894 3.4371119 -2.2885435 1.075353 0.32245028 0.55293906 3.0518563 -3.0436165 0.2526291 -0.46782264 3.3995006 3.5195146 0.4634677 1.3482276 -0.22672747 -0.8162023 3.053648 -6.131109 3.4989474 1.196962 -1.469134 3.6059358 1.4272777 1.2462984 -6.670967 2.4730484 5.869852 1.598325 0.9079028 1.2032089 5.339869 4.2258816 -1.8479397 -0.0963872 -0.35694954 2.5341284 0.6853622 -5.4525414 -1.5249523 1.6236758 -4.2032304 0.38522032 -3.135178 -0.13060105 -3.0672908 2.2056847 3.2877936 -1.4335378 1.8726289 3.427851 2.5913815 -2.0537264 -2.7636728 0.5176083 -2.0166566 -2.4126272 -3.619273 -0.43453336 2.7447867 2.438783 -3.171729 -0.94214976 -0.08031583 1.2231911 0.71768594 0.6221354 -1.3918531 -1.6876479 0.5351076 3.126816 -0.009663865 1.1975752 -0.25352007 2.2687964 -2.6751285 -0.61340964 2.428541 -0.3549149 -4.3623915 1.12584 0.51211345 -0.08932743 3.413665 2.0303252 1.1402051 -1.2792091 1.0409381 -0.5171224 2.524654 -0.8471936 1.7941225 1.8226862 0.5899162 -0.62648475 1.5928143 3.6466615 -0.0385409 0.4748585 2.572224 -0.85923684 1.4859903 3.18174 1.0062515 0.6691239 -2.3288348 -2.8177729 1.0582645 1.1964377 0.25402403 -1.3280652 0.10178143 0.5333376 1.9595269 -0.3473208 -1.9633967 0.62000936 -1.9071455 -2.2327914 -0.77272296 1.2504871 0.88526285 1.9303468 -0.83341706 0.82737947 3.3648634 -3.4716625 2.3561616 2.5373719 -0.22809252 0.21536948 -1.0126687 -4.5298567 -0.65310997 0.29379898 -2.3094475 -0.09640369 -2.6533628 -1.5759628 0.36176798 1.4411454 -1.9724985 -2.755451 0.79762673 1.426889 0.18463251 1.2276632 0.33942008 2.534357 2.5613003 -2.538077 1.2245002 -0.42589664 -4.0766206 -0.33000195 -2.9295876 -1.2051699 -3.8590796 -1.2698203 1.0650402 -0.17150134 1.7531824 -0.28742546 -1.4556203 0.19216211 -1.3568275 3.6522253 2.1887112 -4.177006 -0.19029298 2.3490834 -1.2092059 -1.3505175 -6.391415 -1.4659154 -1.8443254 1.7468168 -0.5780384 -4.798103 -4.0797524 -0.45409197 3.1395683 1.7009062 2.3120587 -0.74555004 5.753288 2.2737637 -2.1839044 -5.9732876 1.512158 -0.73017687 0.20427103 3.3898804	(7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]oct-4-ene is a spirocyclic epoxide obtained by formal addition of a methylene group to the carbonyl moiety of 5-isopropenyl-2-methylcyclohex-2-en-3-one. It is an epoxide and a spiro compound. It derives from a hydride of a (4S)-limonene.
22859863	0.34571654 1.3348434 0.535193 -3.1312485 -2.3191414 -3.7414455 0.31818515 0.0885014 -1.767502 0.40621147 2.7698195 -3.6262016 0.41299453 -0.12330068 -0.5659552 -1.6529922 -1.3716297 -1.2745928 -2.5481691 1.7489094 -4.9682164 -2.914824 -1.5258825 -2.8963242 -2.311561 0.93051565 1.7480752 2.0986233 -0.58152324 -2.5106149 -0.018994763 -2.315601 -0.74892104 2.89407 3.0195377 1.9237976 -0.8352797 0.9527536 -0.29062736 4.3855815 -1.0952418 -1.1298482 -1.0665826 -0.38029686 -2.060909 0.30576736 1.4003272 0.34719074 -0.90062034 2.4409916 3.606826 0.9148427 0.24757811 1.9275728 2.054875 0.56696755 2.6823256 0.90323377 -1.1125871 -0.6894 -0.10905067 -2.0624163 2.1306183 1.8189384 -1.8818816 1.2594982 2.6032212 1.7700363 -0.20647392 -1.2274598 0.030392118 3.118559 -3.952511 -1.6720235 -1.9839301 -0.80603623 -2.90738 -0.14978468 -0.066604435 3.0077162 -2.0902605 -0.96914876 -2.0657034 2.573393 1.339907 -2.309611 -0.63928276 2.0013785 2.0966535 0.54372334 -1.1776145 -0.6069536 -1.3251154 1.4649578 -1.377749 2.3752458 0.26803422 0.9414784 -2.2057064 0.6135595 1.1487145 -0.59839004 -1.2321494 -0.80976194 -0.2228944 -1.6750532 -2.2722874 -0.39271653 -0.877856 2.0340426 -2.113799 -2.8840182 -2.178524 0.39499173 1.1990236 -1.1769919 1.3474791 1.8822769 1.4397936 2.2037804 1.8439007 -0.3786676 -1.3042263 -0.41017982 1.1060445 -2.5839193 4.3297353 3.8607178 -0.50576854 -0.20661823 3.4680533 -0.121028945 -3.0036142 1.2684008 1.45767 -0.068496495 -0.76950186 -0.6886261 4.560664 -0.4132391 -1.4920536 -1.1933547 -0.08614418 2.3875577 2.839629 -3.5623155 -0.25430942 0.9494355 -0.6298893 -0.6617596 -0.77966833 -0.3706326 -3.134714 0.9694977 0.87064046 -1.5233655 1.4487941 0.54040325 1.6842282 -1.1453648 -2.2066998 0.7019371 -0.63857156 -2.86801 0.41549742 -2.5301096 3.0031416 1.7769228 -1.5162566 0.40626758 -1.2755376 2.9713366 0.21620145 1.194546 -0.5632153 -1.9387931 2.923016 3.6471512 -2.981956 -4.8609185 2.8933594 -0.14136529 -1.4614054 1.8157964 1.5106242 0.05126235 -1.6250415 1.4714873 1.0688032 2.7859535 3.14545 3.0599058 0.92328244 -2.03051 -0.64443487 -0.6178539 1.2717003 0.9777741 0.70847094 -1.099237 -1.0876148 0.3094768 1.1994935 2.3077943 -1.1917897 -0.4572915 2.1068556 1.0290728 1.7757771 1.0938783 0.33720118 -0.94419605 -0.69764274 1.2650921 1.0291035 1.7358289 -2.3664496 0.031508993 0.42956984 0.4736786 -0.09994122 -0.04089328 -1.7827445 0.3267697 -3.295266 -0.18250409 0.01796092 0.63717693 -2.1867876 1.8199782 0.066594124 2.5067923 -2.6378007 -1.3486973 2.4397197 -0.06559995 1.0143156 -0.5231106 -0.09227717 0.27287215 0.5663297 1.2435097 0.45299673 -0.7424716 1.1307429 -0.61191714 -0.44122106 0.1617919 -1.7090293 0.32519603 2.173779 1.3259948 -0.2360339 1.8553753 -1.4772081 -0.16230178 1.7913654 -0.8560736 1.1407241 0.78614837 0.6583034 -1.1494786 -0.618374 1.094431 -0.10139527 1.7517799 1.2857959 1.3297049 2.7798443 -1.2290486 -0.073105745 -0.5798289 1.0328047 2.0969784 3.2207112 -1.2111254 1.899005 0.48015743 -1.0337049 -1.1792674 -1.8819327 0.13743755 -1.3774107 1.570293 3.0911405 0.20643471 -0.20858493 0.39245403 1.2579905 -0.6791936 4.895997 0.28238863 2.0981603 -3.3556566 -1.8747455 -3.1189117 -2.2681537 0.12467548 2.0511012 0.044084266	N-hydroxy-L-valinate is a monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-valine. It is a N-hydroxy-alpha-amino-acid anion, a member of hydroxylamines and a monocarboxylic acid anion. It is a conjugate base of a N-hydroxy-L-valine.
72551491	10.669802 29.568516 6.226836 -14.57599 6.3725104 -30.376219 -10.530463 17.421227 -8.928233 22.475044 31.76109 -23.203442 4.886032 9.348045 7.6453495 -12.560276 12.20655 10.059557 -47.70436 15.718276 -20.39924 -17.99051 -16.816065 -30.60381 -22.654097 17.220043 5.9314284 32.86208 -14.213251 -20.358887 1.1759869 -7.99201 -1.4171335 21.030327 37.034584 17.95241 1.0892358 34.90813 -0.9414201 11.710786 -9.709155 -15.519547 -8.23776 -9.641908 -31.737015 2.756766 5.447145 3.5948503 -6.160014 17.053291 32.132576 8.434091 22.802977 19.695812 22.644655 -15.652065 0.35871968 0.21924049 -6.599528 -18.91858 3.8122873 -27.298897 9.242298 35.311897 2.4960802 0.022975452 6.4783444 1.2746239 11.6233835 -10.253068 5.188223 2.2659442 -25.008698 13.927141 -1.6177793 7.9825144 -19.90091 21.570793 11.0230255 8.881458 -14.96468 -7.788284 3.491871 24.84218 5.3907013 -2.7072022 11.638834 5.848619 32.54967 -23.605236 -0.14148717 4.9692163 20.583252 -1.5225219 -8.499654 -3.4530084 13.078204 -1.2186165 10.488961 12.661473 17.18795 12.779244 -19.396626 -2.1291788 -14.271221 7.6340885 2.5009236 2.8356795 15.539576 33.67931 -24.293076 1.5180501 -27.402952 -9.4714985 12.687888 -0.23608273 -13.587915 12.651482 23.159338 27.6749 38.445557 1.1940606 -22.993786 1.1182297 24.664492 -49.368923 40.58631 34.098324 -9.353319 35.56375 28.637392 -12.890281 -22.792198 22.776525 38.060337 -6.665456 15.360205 1.4256831 42.91117 20.21136 -7.5790873 -4.492906 9.776895 22.774456 40.624073 -44.921917 -13.906683 42.145996 -36.158382 2.4404364 16.718437 -2.7805073 -36.329357 7.956384 -14.198586 9.934459 20.288568 34.436375 45.43003 -15.433685 -28.310879 9.070959 -25.9318 -17.592087 23.684334 -6.790394 32.3647 28.150673 -19.462708 7.32308 7.8200903 22.104761 10.3555 -1.9084051 0.92588484 -3.4400396 42.261345 12.483757 -15.989433 -13.943063 1.6830173 2.0706 -12.181061 -2.2089367 27.135426 6.1586094 -6.7507453 -6.9954233 10.488819 10.426027 17.470224 27.720917 2.675756 -7.0467978 -1.4674302 15.795617 9.359647 4.460261 7.459898 2.6264234 -10.203799 -8.222954 16.061947 15.08129 8.91041 -7.704813 3.3767297 -10.511577 14.377799 8.285859 -2.5267835 7.8649087 12.829796 -12.216906 5.751526 6.630669 -6.2548127 -0.709782 22.43805 -8.891956 -10.152197 5.296774 -17.101574 13.025525 -42.602345 -2.3086965 -18.233847 -2.0455036 -6.8916445 8.521011 5.629975 14.524211 -10.283353 -13.096419 2.237489 2.785674 34.103153 -6.57571 -14.712179 -11.291309 1.722979 -3.9944139 2.3567617 -8.920956 11.600324 6.675074 -0.09933135 -9.8694515 -9.870842 18.233864 26.464714 9.06757 3.16923 3.943953 3.886901 -0.022443533 17.571314 -26.56442 -20.529295 -11.921685 2.5568116 -16.461998 -9.712627 -9.402917 11.2150955 -2.5912802 17.27477 -6.285139 21.984802 -10.109167 -9.887803 1.5526112 11.761425 0.8620776 17.0268 26.828695 -6.5459313 -12.203539 13.953624 -6.3213363 -8.718978 0.86447924 -14.018557 2.300054 23.642607 2.7608626 2.4245348 -12.275121 19.216755 6.980678 20.88783 -1.3835466 21.775576 -5.5290895 9.975272 -19.612873 4.3231635 8.944687 8.49147 10.562449	(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-).
6426949	-0.8312579 2.8715303 -0.3610121 -4.8211975 0.5214367 -6.724172 -0.16371909 2.7454507 -3.0559113 1.6152545 1.9960616 -6.726165 0.28123242 -1.0876377 -1.0487814 -2.877426 0.06899515 -1.8700792 -6.638902 3.982899 -5.334224 -4.841736 -3.191293 -6.920536 -2.2371593 3.7055967 2.4689665 3.8331854 -3.7997735 -6.630884 -1.4461696 -2.3618138 1.4276353 6.9613156 3.2070165 3.9006255 -3.2127776 5.204799 1.0493207 7.51618 -1.7281536 -0.3909797 -0.36241814 0.8127843 -7.8620863 0.26342064 -0.07483953 1.996234 -2.291855 4.3488326 3.6085277 1.0251071 1.0031779 4.4095345 4.741657 -0.7197557 2.5259163 1.0720701 0.12796158 -2.426071 -1.3799264 -5.3332987 5.3018312 6.702024 -4.7754292 2.7374358 2.440353 2.1488292 -0.7356015 0.9994445 1.8278023 4.0552616 -5.344346 0.36890635 -3.016855 -1.0259385 -3.516242 -0.75403714 0.09039479 3.1652174 -6.2770176 -2.734076 -1.616796 4.8357964 3.4009895 -3.3971684 -1.3636022 3.8323865 3.259365 0.22736526 -1.2335192 2.1162906 0.35603082 4.1092362 -0.5392891 0.3888208 0.07976264 -2.06993 -1.7814527 1.7067146 1.7405807 2.8673143 -2.2685282 -2.675366 -1.7100989 -1.3482245 -1.9967351 1.1758025 -0.8313867 4.8522835 -3.5417044 -2.2801569 -5.5272593 0.36119446 -1.1155933 -2.4972343 2.045395 3.569647 2.8458223 4.9179287 1.6554561 1.5442711 -3.6558325 -1.3196261 1.9955432 -4.258486 7.3880563 6.3011174 -2.2145805 1.0616333 6.941362 0.8169094 -3.9867654 5.077948 3.9367583 -1.09624 -2.0452096 0.5257904 10.431079 0.13084163 -1.2057769 -0.8757934 1.7119948 5.785853 8.019564 -7.356046 -2.6511722 4.652069 -4.722806 1.464583 0.9995885 -0.70904696 -4.567813 2.3338864 -0.6896138 0.2984294 4.6559496 4.1888733 6.2725005 -2.3902154 -8.595477 1.112647 -2.135368 -4.9537454 1.3310139 -4.880565 7.886481 4.424537 -3.9578557 1.1268972 -1.1178154 3.5744617 1.3098159 1.2207365 -0.21319573 -2.3032138 10.646577 6.4111648 -7.016279 -8.976329 4.795989 -2.7374272 -4.334975 2.1200824 5.6419344 3.866489 -3.5570629 -1.1766754 3.6132243 4.4228706 6.194121 5.4655576 1.7083849 -4.3453803 -2.638713 1.7106982 1.7123324 2.4217153 2.5947654 -2.488997 -5.377159 -2.3784556 1.4557024 4.032517 -1.600207 -2.3007545 3.5836308 1.6161507 4.051069 2.549841 0.10389608 1.3943752 0.6326032 -2.0016816 4.177752 1.878606 -6.180279 -0.60201967 4.776813 -0.11422232 -1.283959 3.793719 -4.098009 3.8702536 -9.602994 0.8342085 -2.7714267 2.5315347 -5.00555 3.857463 1.0316948 2.572909 -6.099901 -3.271677 1.354619 1.9912567 4.4603834 -0.30099183 -1.0900778 -0.033949718 2.434688 1.0223767 0.3812744 -0.8535001 1.2609864 -4.0379786 0.94254625 -2.152327 -4.0189013 1.171289 5.9681964 1.568534 -1.7550911 2.8825715 -1.9175371 0.11083579 6.9758034 -4.5651736 0.2246808 -0.766888 1.7899556 -5.1351748 -2.5829856 -1.8074936 1.8632456 1.4928496 5.106005 1.048292 5.8731723 -3.1169946 -2.3472674 -0.17192295 4.812411 5.031109 5.3013797 -0.067779556 -1.4911721 -0.75424224 -1.8424902 -2.968205 -4.843962 -0.5150518 0.32355922 1.3628287 5.2354054 -0.31028146 0.9117998 0.84822434 3.7904837 -0.2449268 9.2085495 -1.1346916 4.1640863 -2.9150045 -1.3728005 -5.5455074 1.2011456 0.49792916 4.9312944 2.1815069	Glu-Met is a dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-methionine.
5460172	1.4742265 2.8051994 2.1587043 -3.5185027 -3.8217657 -7.346573 -0.66785216 1.873397 -1.4531997 1.8036865 3.2496665 -3.6320226 -0.26613683 -2.042566 -2.6145499 -2.404085 -2.2182055 -0.41461164 -3.9264433 2.0467348 -6.446925 -5.7384815 -2.899756 -4.6964593 -2.0085266 2.2549918 2.6784847 2.5812762 -1.0974028 -4.605193 -2.5889196 -5.899898 -0.5700617 2.7050834 2.5800545 1.990097 -0.84112483 3.6580765 -0.49628374 7.992234 -3.7111716 -1.401354 0.6054914 0.4189521 -2.683656 2.0170882 0.2757194 0.3740928 -3.2903285 1.771769 6.013529 1.3240923 1.6787201 3.1965218 3.5678353 0.46473756 2.6284943 -0.23923075 -1.5460765 0.072170295 0.6163694 -1.9678167 0.7591141 1.328259 -1.4954273 1.7508103 3.5669646 0.19719899 1.4905206 -1.0938451 2.5989172 3.726715 -3.8677168 -1.844137 -4.2953477 -1.6960496 -2.9642327 -1.3978013 -0.9315398 2.6184683 -3.1618314 -4.9910913 -1.9216169 1.0002527 1.7878048 -3.1398394 -0.8999807 5.153678 0.21093899 2.0204263 -0.9485899 0.5757531 -1.8964444 2.0661724 -2.844459 3.0267713 1.1135638 -0.9942235 -2.8358176 -0.5711295 2.9568381 -0.8315058 -2.956025 -3.642834 -2.7002168 -2.1242576 -2.2491045 -0.83602536 -0.4366799 1.8698806 -1.522243 -2.739541 -2.6516016 0.92581975 3.2230153 -0.36078012 1.9886281 0.23057249 2.8810632 1.4056615 3.7634888 -1.7595168 -3.2108898 -2.3373818 -0.121689856 -2.3732154 4.2403803 6.2502 -0.11551169 -0.44753116 4.0367255 0.015267849 -3.9109302 1.6724651 3.228127 0.84997636 0.8012381 -1.2691753 7.408871 -1.2957067 -0.80171114 -0.78635263 -0.12507626 4.758135 5.6067567 -4.6196165 0.8207131 2.138476 1.6494644 0.5098845 -0.3692282 0.80004096 -4.6192102 -1.9910299 1.684812 0.6530279 5.105449 1.3533773 2.2829063 0.415082 -5.5726132 2.187665 0.0459774 -4.478184 0.52577007 -5.8535953 4.412997 1.4263561 -3.3381884 2.219939 -0.8434884 3.153331 1.2665467 0.8831152 0.09407561 -0.85813683 4.800607 4.375552 -0.62505925 -6.319507 4.1226125 -0.2983322 -4.0289435 1.7250813 0.7605088 -1.2607638 -3.2624636 1.7181301 2.4922242 3.5539134 5.117379 6.049263 1.2785846 -0.44310138 -3.8178942 1.2808037 2.688228 1.9538321 -0.48095876 -2.718296 -4.6586056 0.09700599 1.9779648 3.7952056 -0.07392422 -1.2442601 2.6174507 1.5375896 3.2066057 2.796807 0.24247725 -1.665329 -0.4254093 0.77890176 2.746179 -0.05193887 -4.82613 -2.605257 1.8418025 0.84607613 0.05393204 1.6251138 -2.540621 2.528541 -6.173179 -1.156001 -0.07619252 1.4173071 -4.0167346 1.5702609 0.43209708 3.187109 -3.007519 -1.093673 2.9782972 -1.2014776 3.3738618 -2.0726461 -0.71427965 0.022898719 2.6673396 0.35539165 -1.047975 -1.3316449 3.587442 -2.4815183 -0.63722384 2.3483958 -2.4397542 -0.119303435 4.8096223 2.552072 -2.0071352 3.0046337 -1.778596 0.14613333 3.5129359 -2.7373595 1.1470813 -0.3051273 2.6399117 -3.3294268 1.5642443 -1.0935804 -0.7087936 2.420325 0.64807606 -0.08005765 4.1782494 -2.9753249 -0.54715264 1.1031079 3.6061366 5.0926194 4.7571583 0.8960929 2.355182 -2.4390776 -3.3382168 -1.7066393 -2.165179 -0.66456234 -2.118731 -0.96520865 4.4349384 -0.5113075 0.9027 -0.4908969 1.6331458 -0.51953995 8.232537 0.9301278 3.4024494 -4.4064484 -1.605015 -4.503363 -2.3262353 0.048667282 5.4584246 1.5835931	Isocitrate(3-) is propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxylate group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an isocitrate(2-).
45266597	7.428317 21.797182 2.9643283 -5.1440096 6.4359508 -23.65022 -3.146037 15.257091 5.11872 13.316646 12.771477 -13.667674 -2.8717034 7.9382954 3.1449027 -11.37311 5.145112 1.3743638 -31.050285 12.678551 -22.316677 -19.577919 -19.938248 -16.48261 -18.41725 11.363415 3.7021043 15.422289 -8.465369 -16.43547 -2.3659554 -2.4876986 3.7711563 19.289164 21.014194 7.129861 -0.23755093 18.0134 -2.9714186 4.686365 -12.924079 -0.13464502 -3.4497836 -7.122362 -20.271917 1.1450983 8.141741 2.002544 -4.1883154 6.767025 21.651503 -1.7459288 15.588986 11.964944 18.225515 -5.273244 4.478189 -2.6502092 -10.087753 -12.239214 7.0187836 -11.89656 9.327431 15.178557 -4.7129593 -1.9803299 8.737091 5.4990435 4.023267 -1.2905943 -0.0949623 11.703725 -22.398952 2.4917088 -0.31983984 -2.1640275 -21.86843 8.942471 8.539925 7.7661114 -7.058196 -14.351907 -1.1434792 11.217266 3.4180455 -0.68005323 15.404654 10.219968 18.748913 -11.162778 -5.553173 -0.19270574 5.5388675 4.455598 -11.813477 3.8985994 15.072569 -2.6745744 5.3523536 3.344026 10.671942 4.671811 -13.667097 -2.2248108 2.1171277 -3.722183 1.5801802 -3.6184115 6.858283 26.495338 -19.339312 -6.054109 -14.68467 -3.2173576 18.126549 -0.6313929 -0.060058214 -1.690684 14.173605 15.553495 21.63393 -4.7650247 -29.19964 -1.6625247 16.238655 -28.80155 34.3744 15.658441 -0.5036138 25.935368 15.856593 -2.850226 -19.562635 20.709381 31.06875 1.4425057 11.283858 0.027649552 28.178146 18.361795 -2.1592977 -7.061785 5.1241956 19.19391 30.301199 -20.637814 -6.4970937 30.32829 -24.447323 3.314551 15.59166 2.4168708 -25.836176 0.22549918 -6.7942514 2.2557178 23.121284 21.419195 24.915918 -15.325883 -15.651426 3.1654172 -26.758951 -10.603082 9.717751 -13.731449 30.921074 14.236705 -19.258896 -2.2620146 5.128794 13.221778 13.672367 -7.9910765 1.5927098 -8.771166 24.96524 14.611277 0.19036782 -4.5411696 1.0016137 -0.18695822 -8.585314 -5.476617 14.018578 -2.4145076 -1.8392782 -1.485377 6.730408 -0.9360918 19.30188 16.54653 3.6224413 -3.3468156 -9.707228 5.461546 4.4103518 -0.62684214 -3.499565 -2.3074524 -9.428052 -14.680592 13.877897 20.55592 3.579303 4.2905164 3.5160117 -4.2390823 12.211748 13.243367 5.5607047 4.209692 2.4110498 2.5037684 3.2558606 12.44074 -4.938224 5.7582846 11.572479 -1.0274467 0.62203956 -11.959793 -9.318797 5.9905553 -21.385633 -14.342121 -4.5136905 -1.7418604 -1.2612207 -2.6687012 -1.8400178 13.030348 -5.464288 -7.1655474 1.6005235 2.0525916 21.074896 -4.6094904 -0.3071661 -5.2333703 9.933006 -3.9493005 -3.54111 -7.0393424 11.967246 -2.819285 5.5244174 -6.0856915 -2.3102455 -0.06413297 18.764162 9.232512 1.9884216 2.340454 -2.8107386 11.510532 9.168578 -22.486862 -6.3174076 -7.135178 -2.1272662 -10.966969 -6.6450963 -2.6441824 5.373094 -5.6652393 6.4370246 4.387301 13.878616 -5.5318537 -2.076891 7.657755 14.552188 1.2396814 22.97508 4.8125315 0.11601579 -14.466452 -0.94688135 0.25664735 0.74438345 -9.462002 -10.335128 0.88258237 16.656397 -11.213855 -2.1270564 -5.822339 11.420369 -4.3515472 18.051367 -3.1287293 18.705036 -5.762043 4.850048 -20.25215 -1.0330802 7.875052 8.010982 8.905513	Biotinyl-CoA(4-) is tetraanion of biotinyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a biotinyl-CoA.
119058147	1.9826707 6.7051253 -3.1558201 1.4076612 -2.8555446 -8.19033 -6.4552217 0.18076533 -0.23359989 6.001302 -1.7795223 -2.059649 1.0888796 2.6327097 3.4222796 0.33628395 1.7938793 2.749113 -2.9906514 5.0925827 -4.474855 -5.4258156 -4.320647 -4.464951 -2.1043954 2.9577723 0.22516721 2.32171 -1.9464433 -2.8053863 -1.1751436 -0.6425104 3.4008322 6.8693295 4.51721 2.2960873 -0.26043165 2.5753345 -0.09220034 2.072817 -2.9517195 3.0252419 5.50507 -1.1689875 -0.25014353 -1.8525925 1.4053407 -0.7012777 -3.3640547 1.65406 6.080827 -3.352665 4.479572 1.4184278 2.3374448 2.1939936 -0.3045786 -0.7461462 -2.4785204 -1.001788 4.2108192 -3.5551713 -2.8862143 4.603854 -3.8701022 -0.8662821 -0.29775095 6.563524 -1.5245395 -0.69003934 1.0121255 5.92711 -6.136178 -4.854123 1.1865153 -5.0991344 -2.1366374 3.834347 3.8998353 4.674165 1.1675358 -4.5108304 2.675723 4.819413 2.9220674 -4.3862443 1.804765 -0.7803307 2.988875 -2.5958588 0.7575495 -0.68087775 0.44063306 2.7530315 -3.0635571 2.955739 -1.0463612 -1.2779043 -5.074776 -4.4705553 1.5139852 -5.7548084 -6.9964495 -1.1465888 7.542634 -1.1246072 0.36727312 -3.334534 -3.095667 2.7959528 0.49599877 -2.292799 -2.8268545 -1.4306283 5.9435086 -3.5574284 2.7012315 0.7936082 4.610742 3.3099735 2.8996837 -2.165979 -5.2557077 -2.183529 6.4170537 -6.19674 10.6992035 1.838797 -2.1699536 4.7802343 4.118373 3.1146827 -6.4141655 2.1493754 11.0813875 2.828408 2.8098462 1.8154322 6.123352 5.866275 0.7137704 -1.9046414 0.8648212 3.7836938 5.9821186 -3.5267985 -2.4306846 4.2820053 -2.9738579 3.5098844 2.7795007 -2.5799868 -9.384928 -1.0507215 -0.5123254 -1.0105457 9.295525 2.6421783 2.9768684 -4.135906 -5.0177193 0.37452632 -4.5253215 -0.35341486 1.1679406 -4.498859 9.252362 4.078071 -5.973093 -3.0726929 -2.0400553 0.91823244 5.111414 -0.9146835 1.8152128 -1.0280633 1.6801008 4.59819 0.5362961 4.6723204 1.1653357 -0.35145795 -5.7788415 -4.1393676 4.872887 -5.34714 -6.2057037 2.3930025 1.5350413 -0.31540358 8.277133 3.1645799 0.55858546 -0.16334164 -3.9451296 1.3049012 5.6376834 -0.6000769 0.9518185 1.0525788 1.0363281 -5.4544573 3.0770466 6.783501 -0.25822768 2.1951833 4.259015 -3.8991446 3.326916 4.677213 2.2244437 5.4769382 3.3551667 0.20514756 5.6826673 1.1069425 -2.7859902 -2.2295492 0.6930269 -5.330703 3.6032414 -8.007064 -2.5943322 0.10304457 -5.5644937 -5.4176493 -0.52870643 -1.4227518 -0.2473228 -1.8047618 1.4346093 4.7018247 2.1270044 -3.668293 2.4747827 1.6293103 2.9160564 -0.4354021 -0.7577879 -2.9493365 -0.7315824 -4.6130257 -5.23431 1.9537122 -3.3488941 -6.1937733 0.29261792 0.2677215 -4.2495666 -4.3815403 6.490461 3.3782842 -1.8255696 3.2919102 3.4254663 3.9778779 6.1340404 -5.7880373 -0.2279805 -2.80575 -4.9383726 -3.2729483 -6.334158 0.04963118 -7.0286345 -2.2905657 2.7916925 -1.1009538 2.126238 2.3769915 0.11341778 3.5103488 -0.2409769 3.3792756 3.6010766 -3.3425446 1.932853 0.8418929 -2.874607 -1.6115098 -3.1654038 -0.76127446 1.2443405 1.7818676 3.2227817 -5.330913 -3.1513984 1.7857288 1.855961 -0.47304147 1.9446824 -3.6906345 6.696175 -1.4458077 -1.388579 -7.1635513 4.272322 -3.682902 0.88456017 2.716909	(1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid is a member of the class of phenazines that is 1,4,5,5a,6,9-hexahydrophenazine substituted at positions 1 and 6 by carboxy groups (the 1R,5aS,6R-diastereomer). It has a role as a bacterial metabolite. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate.
49831709	-0.7375782 4.713129 -0.8114364 -5.689224 2.3057244 -8.406327 -5.409186 4.2122965 -5.1700478 3.626144 7.847129 -9.043845 3.2735703 7.7147613 5.588706 -1.4060491 2.9220872 2.4570599 -9.952468 4.267823 -5.2714763 -5.025236 0.32928303 -9.917479 0.53813714 0.75936997 1.894749 9.846417 -4.520968 -3.4143174 -0.91186553 -2.3718207 1.7615879 3.6872952 2.9920979 5.0869823 2.2114925 3.6016448 -0.98055315 0.53891754 -2.0056393 -1.0151961 1.4236088 -5.1217566 -2.6302104 -0.9431882 6.466337 -1.7787322 -0.30371836 6.4807296 6.229159 2.698582 2.4479742 3.0603437 -1.9884472 -1.1393608 -4.875647 -2.7328367 -1.2664925 -1.4949145 -3.001786 -3.861853 -0.07790703 3.9758136 1.3227608 0.610125 -0.042517137 -1.1238412 -0.46742424 1.1250718 3.1382732 0.612458 -2.0096834 2.940016 -3.291195 -2.80197 -5.3613715 8.863107 7.1420546 6.547386 0.31869167 -2.8697288 1.4375508 0.1419016 -0.20329437 -2.4078362 1.1265619 -1.6238346 10.159165 -3.7562099 -0.00809668 -5.065836 1.7095711 -0.90387833 1.3925526 0.2632926 0.050707877 0.052374303 -6.69726 1.5105393 1.6294572 -2.8845053 -7.2899046 -3.4136212 3.1009252 2.889414 -1.5075389 -2.6940556 3.0116894 0.8295865 -4.807756 -3.202501 -6.192051 -2.4816132 5.8421216 -4.2247 2.2142715 1.4352894 2.4739516 7.9539933 4.968365 0.8383278 -5.0392795 -1.6353228 7.943359 -8.852259 4.182816 9.262829 -3.6091335 2.0939772 5.710973 -0.32189205 -7.4140825 -1.1727166 7.6919913 2.4711506 -2.6806452 -4.010789 6.6221066 3.908227 -3.944381 0.24284673 0.63452023 4.8221607 10.393062 -10.651074 -1.8859128 2.217171 -7.7967844 2.053373 7.556355 -4.675165 -13.106552 3.3371935 -3.1898475 2.3142624 4.220889 3.0942464 3.0894697 -6.286825 -3.787192 1.1607352 -0.8151237 -4.8913884 8.519565 -1.2948278 9.904754 4.663122 -2.6822739 -2.415839 -0.2977359 3.7731605 5.032462 -0.56566143 1.0233655 -2.064376 7.2279263 0.24632637 -7.7471437 -1.4104276 6.6168246 -1.8555791 -9.187694 -2.384258 5.274438 0.41924948 -6.014062 1.0794741 -0.17537734 3.3429117 6.5543766 2.6035545 -0.5901429 -1.3559943 -4.5425167 1.538427 5.232905 0.29892555 0.69059324 -0.88701946 0.6131682 -7.5903306 2.792972 2.160425 0.83701897 -2.6723151 -0.38746592 -3.0639231 6.9320126 1.8023784 -1.2548748 6.381756 2.3912816 -2.8621945 2.8466837 -0.3056479 -2.9480703 1.207695 1.8676928 -5.8094335 1.1660335 -4.84557 -6.654073 -0.2141235 -10.536436 0.7382475 2.9433568 -0.47463432 -1.1015166 -1.6348969 3.7063196 8.411801 1.4733216 -3.6980443 -2.1316519 -1.0930083 0.09678042 0.20332032 -1.2208902 -3.272212 -0.3101296 -3.9755948 -1.4906183 -1.1507775 3.0695019 -0.32489696 -0.20271574 -0.8733463 -3.887126 5.0083137 3.3727334 6.567284 1.5193515 2.2293692 -3.4594643 -2.2062323 5.370264 -5.767721 -1.913024 -4.958772 0.643473 -5.527477 -5.887763 1.7851605 -5.0078325 0.8712392 1.6600777 -0.054532155 3.4042287 2.8553138 1.3108499 -2.6792345 -1.4119282 7.5281796 7.8938127 0.3265633 3.0017862 5.1816325 3.245483 -1.0023098 -8.300591 -5.069567 -4.16476 5.4512563 6.928552 -2.780005 3.625788 -1.0398718 7.077299 2.859224 1.4721128 1.9174813 6.291859 -1.7445645 1.4215019 -5.589323 3.8250542 -1.3725469 2.513819 4.1792507	(-)-(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a secondary alcohol and a member of catechols.
5368821	1.6835747 1.5548831 -0.25916076 -2.8674889 -3.388889 -3.221693 -3.7125459 -0.6946212 -2.7407222 3.9890964 6.4308357 -2.1980767 4.007337 2.130395 2.3983507 -2.8432093 2.593831 -1.111467 -5.1191907 0.15650481 1.3679283 -2.1400714 -1.641553 -3.581925 -3.4916844 -1.7067283 3.8448472 7.3009734 -1.1425251 -3.130468 -0.8315386 -0.042866424 -1.3209639 1.0204322 5.997115 1.9826367 1.4957023 0.103301585 2.50141 -0.28527623 3.3090332 0.7130422 -0.38476837 -2.1763816 -0.32321942 0.8556573 -0.79663587 -0.97658193 0.61131406 0.102368385 4.1603546 -0.59326464 0.58029723 2.1872003 0.6958673 -0.2518726 -2.1555514 0.060907926 0.18557937 -2.7088428 2.3446758 -0.44713968 -0.046747208 4.300909 -1.9718153 2.08918 1.9139665 -0.07011871 2.811314 -2.1985366 3.6198914 1.2850033 -5.7575893 -0.33637488 -1.5104235 -0.63065386 -5.6828604 2.758506 2.2368102 0.9470325 -2.3288693 0.46847072 -1.006607 4.709433 0.9392802 -1.5316852 -2.0246706 -3.1981537 3.0800726 -0.67156976 -0.4837916 0.3825714 3.2020428 1.6568662 -1.144983 -0.21999568 1.2682604 -0.38977548 -0.36295754 -1.0716969 3.164709 -2.506112 -2.420379 -0.8329116 -1.1149884 2.547577 -1.077228 -1.057563 1.4220155 1.1887507 -0.34075907 0.50470906 -5.557752 -3.7248704 -0.27588078 -2.4574466 -2.1934507 4.1247587 1.9285202 4.298483 2.3276184 -0.61409324 6.16872 0.9482343 1.6540587 -5.77269 3.9724667 2.701361 -1.1540034 2.8700128 0.9807302 -0.53249145 -5.02279 3.0305507 2.3185916 -1.9126492 -0.6866654 0.45209408 6.831902 4.4343476 -0.81932354 -0.20133352 -0.46435052 2.620863 2.8015544 -9.442436 -1.8627794 1.872792 -2.8783693 -1.2688322 -4.1036954 -0.009003699 -5.021771 3.4489136 3.742303 -2.7762918 -1.4345454 3.8447142 5.337131 -2.9314227 -4.447958 3.2909515 1.0502231 -3.1591194 1.559659 0.70934916 0.75552803 5.3810363 -3.5363343 0.23036222 0.22491184 6.6102905 -0.62311476 3.5400825 -2.9622319 -0.12677103 4.354143 4.155574 -0.5877644 -1.5440847 0.7326844 -0.05734068 -4.5406175 -1.254528 0.734025 0.048179224 -5.069762 0.25099966 -0.74124724 0.28431234 1.7392367 4.1519756 2.4532974 -1.6335931 3.305247 2.4992013 5.637802 -1.7801089 2.8031325 3.0531213 2.1878557 1.5917633 0.018463917 1.5714421 -1.3366661 -1.4640242 2.0320113 -3.0000098 2.4233859 -1.131553 -1.4066755 1.3150653 2.2182338 -2.5108488 2.3234377 -0.03856927 1.9101498 -2.2992232 0.8146307 0.7806845 0.49781126 3.8827126 -2.2832184 1.2099615 -2.7467213 3.3171756 -1.2495929 0.93985873 -0.20534751 3.06307 0.34897307 1.9795955 0.15882432 -2.5743203 1.4963963 -1.1351671 -2.0624208 -3.3188207 -3.5177848 -4.575888 -1.3582752 2.121016 0.8237078 -1.9682295 -1.4979656 2.630939 -1.654765 0.639048 -2.5476494 2.2965221 0.63059384 1.3703713 -0.19165757 0.4981583 0.5319853 -1.7591896 1.439097 0.040573508 -0.946588 -1.2230414 -0.3122034 -2.485439 -3.1083584 -1.2378957 -2.1653223 3.682944 2.8774588 2.1074255 2.3257594 -0.5319901 -1.9328893 -3.024048 0.8892523 2.4276958 -2.7226677 0.8166516 -0.053556785 3.7610204 1.4212606 -0.36314306 -6.1045885 6.315032 -2.0449991 0.31865603 0.5460231 0.73319566 -0.26572484 0.7607037 2.4768558 3.3692164 3.1345348 2.1107888 0.21513566 0.33110487 -1.7617134 -2.2953172 -0.5824143 1.578225 1.0299392 1.3006866	(4E,6E)-2,6-dimethylocta-2,4,6-triene is an ocimene that consists of octa-2,4,6-triene bearing methyl substituents at positions 2 and 6 (the 4E,6E-isomer). It has a role as a semiochemical.
57339254	2.0246756 1.9303391 1.1682055 -1.7682986 -1.5568259 -6.198779 -2.8868768 1.2450546 -0.65458435 4.429881 1.9117886 -3.0857067 -0.6801516 1.1450623 0.15747122 -1.0229865 -0.45194924 -0.35825488 -3.9164586 2.6367462 -5.994497 -5.077189 -4.979692 -2.8411038 -1.8350592 2.61565 1.2872965 3.667574 0.11858408 -3.3304906 -0.58369184 -3.1045516 0.08490861 3.0614777 4.9116096 0.28334334 -0.37939903 2.7534192 0.39761138 3.5678124 -3.2179532 -1.7770123 3.4771929 0.8034754 -1.0795604 0.21056177 1.0783854 0.1165733 -1.9003395 3.3472414 5.4613404 -0.71266496 3.377179 0.15367901 1.9689548 0.5771908 1.6348282 0.014897764 -1.8007303 0.035650954 2.4372241 -2.7318125 -0.19507125 2.5754523 -2.6373243 0.9855498 0.5954614 1.6297549 0.84502107 -1.9559819 -0.13506764 3.3785272 -2.6999922 -1.3990009 -0.64323807 -1.6915569 -1.043248 1.9649265 -0.6435207 3.1138926 -2.5044963 -2.4946516 0.23404992 2.3446846 2.478604 -4.285205 2.910658 0.89211595 1.4267302 0.36717007 1.1918721 0.510944 -0.6089754 0.7589538 -2.459227 1.7474808 -1.2410249 -0.5445212 -2.9769707 -1.8881226 0.46292466 -0.9543948 -4.6998544 -1.265107 2.5558577 -0.66074777 0.047467038 -2.248821 -2.0917344 1.9596577 -1.3614044 -1.9146099 0.07002489 0.82847875 4.660649 -2.360938 1.5595132 0.42862505 4.6850543 1.6646082 2.6731641 -0.8695604 -3.6608882 -1.2115829 2.147601 -4.805613 5.89408 4.0397363 -1.5265636 1.4814702 4.3099966 2.384533 -4.4857264 2.4568954 4.2709007 1.3527981 2.062817 0.64357924 3.8760526 1.5803583 -0.32264075 -0.7869256 1.1784673 3.758419 4.510002 -1.7326663 -0.31475866 3.5619545 -1.8581619 1.4756855 0.49058208 0.63149375 -5.3249826 -0.6664201 1.4700594 -0.08738413 5.004612 2.181562 2.6608248 -0.6906763 -4.915144 1.0893171 -2.2967393 -3.1724277 -0.7761006 -4.8216524 5.29672 1.4127431 -3.9999561 0.7083297 -1.1329993 2.7894394 1.4049115 -1.0661881 1.0608438 -1.2455528 1.6223683 2.6387668 -0.61022717 -1.9911158 2.950919 1.9727807 -2.5850554 0.14700599 2.609969 -2.1793692 -2.4830678 -0.36817217 1.4337723 2.719631 4.601433 4.394576 0.017103553 -1.5650078 -3.1981666 1.8494849 1.3569283 1.137447 1.4314494 1.9060847 -0.779793 -1.3443638 1.6979203 3.211605 1.1216618 1.2766187 2.5537882 -1.4477618 1.4087286 3.2646518 0.00042140484 0.032882378 -0.85196906 -0.5313797 1.075325 0.73337746 -2.7000582 -1.9774724 0.13786902 -2.132121 1.9031441 -0.6331195 -1.5353135 0.9733029 -3.0382993 -2.6258297 -2.6933334 -1.0804878 -2.6662169 2.5526397 -0.2787046 1.5310398 0.11097422 -0.7457786 1.6201701 -0.17578769 4.1310225 -0.27358288 -0.7515563 -1.2491142 -0.46375814 -1.2348065 -2.2673502 0.041350164 0.18166652 -2.27525 -1.828259 1.28969 -4.7402263 -1.3288417 3.212258 1.9965086 -0.73388696 3.1333258 1.0918516 2.418879 3.2065885 -5.4724507 0.8045434 0.1727663 -2.0639322 -0.67728573 -0.3513117 -1.0281408 -1.8215955 -0.32747546 2.1498408 -1.0954218 4.2291093 1.1040866 -1.4461107 0.84613043 -0.5629621 1.3216689 4.7110376 -1.2725515 0.96188843 -1.4433246 -1.936033 -2.4078095 -2.1312332 -1.1789488 -1.6940818 -0.3292784 2.6376927 -2.1571212 -2.8616428 -0.072620906 2.3200216 1.0054364 2.8863394 -0.041292846 4.9987855 -2.4610257 -1.0944146 -5.345757 0.5899042 -1.6723886 1.8802019 2.359466	Tetrahydrotyrosine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tetrahydrotyrosine; major species at pH 7.3. It is a tautomer of a tetrahydrotyrosine.
643961	6.6872134 20.418518 4.3412876 -10.438269 5.0366287 -24.641012 -0.928363 14.169826 0.072271645 8.696802 12.900048 -16.908142 -2.8981876 1.7332343 -1.4074064 -6.6953154 3.0274215 7.3905935 -32.242912 10.04505 -16.672075 -15.497684 -8.434602 -22.860508 -13.548359 13.115914 1.0095472 19.087688 -10.319818 -11.491815 1.5017521 -6.257033 -0.1540919 15.246123 23.749725 9.446364 -7.3151765 29.984625 -3.3746681 9.283494 -13.38145 -9.724592 -6.418595 -9.825661 -24.324863 -0.009329006 -2.258971 7.575261 -2.7413452 18.631044 21.90917 4.495416 15.536526 11.409019 20.730797 -13.72897 0.5404423 0.64644665 -7.5947924 -10.027316 0.83712655 -24.15878 6.9295344 30.806002 5.67238 3.3067975 0.6005069 -0.65770465 10.307826 -3.998172 -0.6426715 2.442423 -19.634268 16.11684 -1.9231367 0.20168854 -15.30643 17.742449 2.5784874 5.9964976 -14.341073 -9.1042185 -2.4614818 11.213406 2.8175294 -0.8871542 16.240166 9.186715 27.36533 -13.820054 2.9220185 8.472126 11.080904 -1.1235602 -2.5893617 -2.887472 16.155197 -3.4618084 14.924679 10.029202 18.537167 11.610524 -18.319916 -3.72375 -13.006371 6.2073073 4.781315 1.4492239 9.101854 21.625107 -14.989688 8.676227 -12.944114 -1.1583678 11.290849 -4.1304054 -5.4644856 6.658234 17.228138 17.979769 26.064405 7.6257477 -27.445087 -1.979232 10.060308 -34.27599 24.453197 25.369303 -2.7561564 19.378437 21.413267 -6.709014 -15.689829 18.590345 29.18912 -2.1920764 16.606848 3.605149 33.063644 9.587714 -13.188016 1.8271021 -0.5063501 10.8199215 34.070385 -31.841446 -11.838585 31.72128 -23.57413 6.1487556 16.907524 3.6535728 -22.506601 4.0358367 -10.680573 12.73715 25.865364 27.905834 38.343964 -6.7865357 -26.568768 5.385123 -22.003283 -11.712899 15.222419 -3.2735648 31.12017 18.469707 -18.520084 10.496338 16.627327 24.64513 4.078158 -0.35953283 -6.0551343 -2.6568532 34.113407 14.345785 -17.615835 -19.370583 -3.601219 2.790051 -13.969605 2.031723 16.10002 6.3589325 1.9714 -3.2878013 9.831857 11.284562 8.771513 28.514063 1.4789395 -1.3669748 -2.014631 6.937713 6.065641 11.686453 2.5123723 2.3535898 -16.800283 -5.2789793 13.822357 14.936246 9.628495 -7.966468 0.8906796 3.2518096 4.250221 13.254435 -4.932361 -2.637635 3.7693758 -14.662965 -2.9032974 3.1172419 -14.326463 0.99915767 24.658716 -7.9660425 -11.809828 4.887576 -9.851777 15.341346 -32.273834 -5.3612704 -14.100506 3.3271391 -9.138417 11.190487 2.676597 8.949667 -11.199802 -6.78623 -1.6891117 1.1574574 29.545485 -2.693385 -14.188458 -1.5745108 -2.2317302 -3.4205244 5.4551315 -6.042583 14.192426 3.4202907 1.0826447 -8.904125 -4.1545897 8.958995 11.933324 -1.3271195 -4.7225847 4.6995893 6.2732625 2.218807 7.2485447 -24.84276 -13.677233 -1.7682488 -1.73541 -12.516788 1.2677201 -8.739582 15.609425 -4.2171 4.8996205 -11.035565 15.099308 -9.33276 -8.580153 -1.8471006 7.0505295 -3.822252 13.684562 29.034216 -10.909012 -20.62577 14.668018 -2.7812378 -1.5170671 -8.547052 -9.847081 -4.8293614 19.078667 -1.7376566 4.2837715 -8.706227 13.534042 6.389739 15.721988 -3.8191202 19.548244 -3.304095 8.192509 -20.391836 3.7735379 -0.3781019 13.572947 13.326428	1,2-dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3',5'-bisphosphate) is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3',5'-bisphosphate)(5-).
91972251	2.6626482 1.9845834 0.7335296 -1.4659393 -2.6989915 -3.425313 -1.10034 -0.45404702 0.36398378 1.5597181 1.4152924 -0.7334948 -0.9580629 -0.2502528 -0.53737795 0.6523038 1.987972 -0.056707054 -0.58566564 2.8559906 -2.6721582 -2.1865056 -2.9093091 -2.5946758 -1.7436459 1.4455215 0.7456987 2.6206527 -0.11671051 -0.12361333 -0.33417505 -0.44772556 1.0779074 2.3569605 3.4371755 -0.3238045 -0.5266064 0.94445723 -0.06117791 1.9577956 -3.6907854 0.50604576 2.064278 1.1587131 1.413307 0.6020146 0.8616903 -0.9581854 -1.690009 1.0078048 2.6422448 -1.7584593 1.223163 1.0148787 1.9073842 1.8296545 0.5902102 1.7659487 -1.9385989 0.79481745 1.2840819 -0.7304622 -1.3386717 2.1770558 -0.662753 -0.57550395 0.2627126 1.0076399 0.4190237 -1.3177942 0.353974 2.572475 -2.5187404 -1.6099547 -0.30606952 -3.0945163 -2.596881 1.6192113 1.3167224 0.73313373 -1.393336 -3.3006647 -1.0360816 1.3085812 1.6022974 -2.3802195 0.28316823 0.82972866 1.8855165 -0.5313718 0.1740099 -0.26289394 -1.3411926 1.7171736 -1.8203496 1.1492286 0.3095895 -0.98650825 -0.84178483 -1.7650437 3.1807365 -3.3990808 -3.2753997 -0.89895 1.9154752 0.16680777 -2.3936706 -2.0211709 -1.3603522 2.646103 -0.94761735 0.34995925 1.3527786 0.51275563 3.688962 -3.5250034 0.19227105 0.12401453 2.3395474 1.05904 1.4284447 -0.99488544 -1.6953152 -1.7557986 1.8658782 -3.3286648 3.6035886 1.3041369 -1.7335544 0.80407715 0.28494626 0.56274617 -4.1049423 2.1703458 4.2721176 1.9300777 3.1503315 0.5774128 3.7322426 1.952819 -0.91049707 -0.8309458 0.656162 1.9787256 1.9492046 -1.7558043 -1.1029971 3.5912871 -0.36860722 1.3503761 -0.30883062 1.5907893 -1.7098832 -1.7544712 0.8171604 0.037486922 4.0744166 0.82712036 1.8777622 -1.208967 -4.682304 0.22442968 -2.2701101 -0.32506385 -1.624805 -3.0147982 4.9533925 1.3366399 -2.4370081 -0.3083524 -0.54440725 0.37157992 1.7339236 -0.04501231 -0.15948552 -0.39082608 0.53790605 3.6937306 0.14129077 1.0468266 0.214848 1.0077255 -2.9421096 0.08043572 0.48761246 -2.1861136 -0.0545979 -0.66540474 0.37780952 0.845047 3.0180357 2.4412138 1.4979609 0.21910587 -2.0416603 1.8919466 2.3514755 -0.06947634 0.4432023 0.48541194 0.14016676 -0.2616835 1.9776299 3.46782 0.076207966 0.4528877 1.2039323 1.2776097 -0.7319458 3.3736582 0.28805125 0.059000704 -0.86546713 -0.27931383 2.0681825 1.0181749 -1.2945372 -2.918526 -0.57202375 0.46509463 2.6341038 -1.4268323 -1.2848914 1.2871864 -1.085907 -2.46303 0.32633042 -0.39480162 -1.1369073 -0.16680028 -0.38831264 0.48900136 0.67347646 -0.13181113 0.9109405 0.9504098 1.4089197 0.17591518 -0.32815316 -0.16955526 0.4621719 -1.7911292 -2.221091 1.0249575 -0.2487722 -1.5439978 0.6892208 2.441411 -1.2884352 -0.9848347 2.3802714 1.5834447 -0.97421974 1.2188321 0.43940964 2.0776615 2.4589753 -3.8093812 0.8592601 -0.25875214 -2.1837769 -0.7731552 -0.45414394 -0.32391602 -2.6119556 -0.58625764 0.19672722 0.38099912 3.1164215 0.41397506 -0.2998169 0.94427985 1.5947784 2.347514 2.9825888 -0.63318235 0.8293862 -1.849865 -2.574077 -0.5384024 -1.6503273 -1.5999869 -1.1604158 -1.3069633 0.69083923 -3.3614008 -1.706353 -0.79273117 2.1446517 -0.16372332 2.8391452 -1.9918983 4.0528684 -0.3406111 -0.4413914 -4.3839054 -0.26240614 -1.7304311 2.7808967 1.557082	Cis-3-hydroxy-D-proline zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of cis-3-hydroxy-D-proline; major species at pH 7.3 It is a tautomer of a cis-3-hydroxy-D-proline.
16722120	1.1377765 0.6032779 0.98105985 -2.0888548 -1.0605657 -2.549399 -0.005196154 1.5692601 -1.4451901 1.5429037 2.0309465 -2.0740554 0.38664883 -1.70734 -1.1557099 -1.7013495 0.47702077 -0.09468704 -1.8788675 1.107927 -1.9530718 -3.4522946 -1.0078976 -3.0755303 -0.27514303 1.1370578 1.3851289 2.2977366 -0.6299796 -3.3517287 -1.390122 -3.2137043 -0.46070352 2.0117514 1.1474394 2.0411682 -0.07833524 3.686309 0.20218481 3.919053 -1.6999388 -0.2992792 0.71634305 -0.4338429 -1.9653809 1.1527505 -0.10489707 -0.31808305 -0.98730296 1.4906443 2.8552601 0.5789917 1.4009959 2.3927524 1.2720935 -0.02521506 1.1072614 -1.2801948 -0.34710371 -0.271133 0.50074625 -1.8269101 0.24733043 1.8804202 -0.43737304 0.7778951 1.0353953 -0.04464727 1.5698034 -0.29543027 1.0969731 0.91827923 -2.3101628 -0.1835911 -1.2930038 -0.6611151 -2.0925229 0.31617138 0.32212028 0.9819807 -1.1947668 -2.5623906 -0.9358524 1.4806792 1.5646799 -0.8808354 -0.8243827 1.6744435 1.080537 -0.25501505 -0.40921712 2.0808554 0.14463513 1.5884526 -1.0881656 1.0286838 1.1458639 -0.78147084 -0.0913406 -0.6319936 1.1235851 -0.8385384 -1.6189588 -1.5820132 -2.7948015 -0.24752286 -0.6956902 -1.8569642 0.17618012 2.482183 -1.2246625 -0.41544574 -3.3829443 0.0024030358 0.9111127 0.35197556 1.2804615 1.273452 0.40835094 1.6818447 2.7256613 -0.9311345 -0.9809287 -1.4624442 0.4348731 -2.7003412 2.6854992 2.9199312 0.29571074 1.5061351 2.7419312 -0.97003037 -2.9835618 2.5207798 1.8824314 0.84568316 0.7012498 0.028022975 5.114531 1.1296115 -0.54621255 0.09660797 -1.3684162 2.0165443 2.5402474 -3.8188508 -0.4765905 1.8104087 0.07741251 0.96380126 -0.20459402 0.61284447 -2.4132195 -0.7053916 -0.12787405 0.27372164 2.3729656 1.1914978 3.018819 -1.0431699 -4.1755757 0.81488705 -0.76136434 -2.3613713 0.6197156 -2.3566628 2.2381516 1.9558011 -3.2420607 1.6126082 0.7592202 2.2081754 1.5992494 1.3759738 -0.12225512 -0.09690469 3.2606554 2.7079332 -0.6313665 -2.794822 2.2103581 0.04493443 -2.4301322 1.052293 1.4702299 0.18331498 -2.6354022 1.2989333 -0.14182295 1.6472437 2.4114072 2.8647685 0.68745863 -0.09098251 -1.5845284 0.027896509 2.4037952 1.6627454 0.17295238 -0.78486806 -3.3989766 -0.6268485 0.7618234 2.1787198 -0.5453201 -0.96625096 1.2222375 0.95669365 0.70061123 1.9245205 -0.8686162 -0.78620136 1.0005112 -1.5784674 1.9657353 -0.38025945 -2.5714307 -2.7631392 0.9922609 0.39387652 -0.23281702 2.794706 -2.3992877 2.024891 -3.6971874 0.8221363 -0.16930288 1.542064 -2.133426 -0.17263336 1.131817 0.84182465 -2.010995 -1.7467983 1.0220096 0.47758657 2.4636316 -1.199851 -1.8811517 -0.46990165 1.5027331 0.791378 -0.64454675 -0.018139387 1.0630555 -1.6110991 0.38150343 1.0914011 -1.6673647 0.06517279 3.044487 1.041243 -1.140817 -0.22869404 -0.43745643 -0.48798212 2.1504602 -0.39909884 -0.055594027 -2.006846 1.1541054 -2.5109434 0.21548882 -0.93498087 0.349685 1.1763012 0.11807365 -0.5848434 1.6412425 -1.404558 -0.8723623 0.101338595 3.0726078 2.7881165 0.92425245 0.410576 -0.19974671 -0.87058866 -0.89640176 -0.4989137 -1.9618406 0.82366395 -0.011082888 -0.8542683 1.3426797 0.15605736 1.8126785 -1.0843621 1.0281854 -0.59632266 4.3258643 0.39380506 1.5053717 -1.3006071 0.0031622052 -2.940443 0.59395987 0.084814355 1.8641043 2.3650868	3-oxopentanoate is a member of oxopentanoates and a 3-oxo fatty acid anion. It is a conjugate base of a 3-oxopentanoic acid.
70698314	-9.896313 26.030102 12.927678 -4.6900883 -1.9259729 -66.9885 7.296231 -1.1181512 37.927483 14.971355 1.7199023 -16.76585 -29.878119 17.071903 15.3373 -7.640453 18.246223 -28.564653 -78.93532 39.098965 -20.136284 -55.03644 -39.10707 -18.607826 -28.444145 8.66237 12.60007 22.777143 4.694064 -23.531723 9.331898 -10.855377 8.638361 31.306683 54.732826 3.6595957 -17.396006 36.072678 6.7447124 1.7432461 -36.802486 17.247204 -2.5957136 2.2699857 -12.553886 -0.13780573 -3.295903 24.83326 -8.253695 69.08861 27.689758 -9.862473 33.743145 9.158417 50.326523 2.0468512 -10.133599 36.85878 -12.14662 -8.803048 18.727251 -26.078403 6.2212696 23.420473 -23.244986 -0.29756653 19.64367 12.358664 -1.0354251 -24.040064 3.2278554 16.206383 -38.737885 12.991767 -0.5498799 -20.006802 -56.684753 36.887775 -0.45229876 10.306618 -35.144974 -26.506342 -17.994665 11.625189 21.067314 -12.040513 29.700151 10.632327 30.471207 -9.558514 -4.192632 -1.2283734 -0.77178025 16.024342 -7.148354 -9.822904 30.41355 7.655183 -3.38296 -13.378182 34.402416 -3.692363 -47.691135 -5.6191325 28.483448 10.899971 -8.580226 4.8729076 5.152032 20.943064 -25.285906 17.498882 8.911274 -5.5518537 49.989388 -31.677685 -15.3672 20.10059 35.140186 27.52592 28.573704 12.0388775 -38.92885 -12.832352 25.532581 -63.75365 54.615025 31.895405 -40.44602 28.722294 0.8965744 18.478718 -47.750084 56.387386 72.70818 11.783933 14.504953 -10.738386 59.564632 45.43566 -25.79684 -2.2901466 10.44968 17.928196 73.97051 -33.033455 -25.401768 55.775333 -40.050797 6.3498697 24.851372 16.14821 -36.06939 14.71547 4.3967648 18.888277 62.75733 36.13093 67.12865 -15.639454 -63.296192 0.29045188 -31.93358 -3.010683 18.219444 -10.355269 92.97229 25.692013 -39.66985 1.4441074 26.208809 37.251534 30.499168 -8.642698 -12.149368 2.2070093 52.023655 48.285805 -12.995974 -8.941124 -34.11558 5.1507955 -35.54339 5.2466207 6.0853634 -8.701304 7.2320557 -24.30512 14.142581 -1.591892 25.715115 19.420683 10.810158 18.999857 4.6790657 25.166708 10.693479 4.9148097 8.888365 6.9979515 0.005629413 -3.7629864 19.158554 44.828438 18.377869 -4.329061 -3.8483908 -0.03438817 -0.40168568 26.20698 10.496526 -9.0367 -24.1614 -11.45057 -14.010325 28.88862 -10.827472 -1.9969531 19.597944 -17.503914 -5.4643807 1.2794414 -5.974432 34.41958 -19.240335 -29.790842 -32.47258 15.5295925 10.642838 20.5135 0.54323393 9.476156 6.5469103 2.4208272 -4.047919 3.7099142 34.434254 -1.5125029 -48.892883 -24.717178 -7.4962764 -2.5724182 -1.8210998 -9.821373 29.08093 5.255689 3.5912817 -23.114775 -11.459744 -5.423716 15.069737 12.181146 -19.908932 20.438358 19.088902 26.442507 2.4900556 -47.44756 -20.244616 11.931981 -22.14643 -23.411034 8.322222 -4.675779 7.2199903 -13.384563 24.178322 19.322403 36.015312 -11.333681 4.5539575 3.644059 2.804517 4.6815634 51.6564 47.39495 -7.8596582 -23.181242 23.693666 22.081686 -0.84873307 -6.266204 9.227912 2.4355175 34.07368 -30.091917 -20.099586 -10.713259 40.779922 9.822126 22.438557 -25.317408 61.801025 -8.52718 12.862461 -55.178955 -10.687782 -13.237016 30.169409 16.117159	Alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a branched amino octasaccharide comprised of a sequence of alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked (1->3), (1->4) and (1->4), to the beta-D-mannose of which is (1->6)-linked a tetrasaccharide branch comprising N-acetyl-alpha-neuraminose, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (2->6), (1->4) and (1->2). It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.
21574990	-1.8993082 1.2362268 0.3348705 -3.75414 2.3333278 -6.811611 -4.4517317 3.003728 -3.534573 1.8114661 4.4239364 -6.565797 2.3330011 8.041725 5.906974 -0.7223632 3.1832848 1.1843632 -7.030593 2.8246717 -3.8226974 -4.7695527 0.65060633 -7.1848516 2.0798573 0.9495132 -0.049130213 5.6765795 -3.552265 -1.6453711 -1.8220308 -1.7319633 2.1194527 2.1130705 -1.424212 3.0587661 1.3837476 1.8944993 -0.13019921 -0.9695017 -2.849349 -0.23693277 2.1549542 -4.9842577 -0.2582254 -1.8252316 6.5190816 -2.610028 1.0095826 5.9237695 4.276878 1.0863345 1.2741758 2.6420293 -2.714653 1.2886419 -4.992138 -3.6879287 -1.9536525 -0.24768332 -3.8833854 -2.2348986 -0.8838763 1.3326304 1.5261388 -0.9692696 -0.84985083 -0.49468327 -1.2335953 2.8697681 2.5658367 1.4287682 -0.7275991 1.441394 -2.5809507 -3.8105793 -3.8489108 7.108049 5.05982 5.039353 2.115691 -2.686583 0.2811523 -0.7703503 -0.04771305 -0.440501 1.3446898 -2.1697652 7.3112206 -2.307427 -0.22557911 -4.5167174 -0.74823254 -1.0475664 1.3769338 -0.16977227 0.22902672 1.145157 -6.457489 0.54066837 0.21507326 -4.067794 -5.50779 -2.3503294 3.8763702 1.543981 0.2617528 -3.9162464 2.1538413 -0.4953919 -3.0796554 -3.0941644 -3.062945 -0.8401008 5.272119 -4.3589396 3.8378801 -1.6571058 1.2144341 5.993267 2.863638 -0.06986581 -4.835915 -2.1958988 7.390315 -6.1457305 2.2981746 6.3635945 -0.42511934 -0.045664042 3.4183142 0.44195953 -5.697459 -1.9028312 7.3831244 4.099379 -1.8773527 -2.6813996 4.2407413 3.960682 -3.8636806 -0.19406252 -0.7988133 3.017598 8.613369 -7.174196 -1.0983413 -0.35479838 -6.0953236 2.8359995 8.381568 -3.8749058 -10.635807 1.1158688 -3.4971263 2.885324 4.2161274 0.98241794 0.5359634 -6.5410233 -1.9985166 -0.13743868 -0.86469656 -3.4424522 6.2473464 -1.844223 8.102467 2.1248531 -0.60832524 -3.6483753 -0.56772465 0.97265565 5.643858 -1.0821993 2.2330682 -2.9473379 4.2307916 -0.10783318 -5.672259 1.0657109 6.0646076 -0.87218076 -7.379549 -2.448873 5.0426254 -0.502146 -4.6705813 2.1374986 -1.3615011 2.8220463 6.2597103 -0.73651767 -0.48062506 -0.7964634 -5.5096197 -0.6359679 2.5828466 -0.12910908 -0.44373393 -2.3035412 0.5746815 -7.4426274 1.9907026 1.2225525 -2.1902475 -1.8099055 -0.70166254 -1.5086341 4.1209564 2.2710888 -0.5851163 5.613027 1.2588515 -1.006669 3.2002883 -0.09450343 -2.789616 2.4767866 -0.1556383 -3.5433288 1.3398211 -7.135522 -5.608302 -1.7318143 -6.328907 0.08750206 4.871096 -2.2186835 -1.5241357 -4.590296 2.136288 7.3942475 2.1302595 -2.404057 -2.972867 0.72150815 -1.3339461 1.3976297 2.3598294 -1.1405481 0.7210983 -3.2939055 -2.5257504 0.33632746 1.374048 -2.29084 2.009577 -0.6738017 -2.439996 1.7303276 1.6824536 6.1905813 1.273476 0.7128833 -3.5542476 -1.304063 2.9176142 -4.0654325 -0.39956525 -5.7560287 0.18609485 -3.760233 -5.2517877 3.3619835 -6.7419157 -0.6829222 -0.1870831 0.34762734 0.9760181 4.37787 0.7658391 -1.7740078 -0.30334312 8.356357 7.97916 -2.6192672 2.4106607 4.614507 0.7857854 -0.5090802 -5.294308 -6.6872487 -4.270167 4.4828463 5.9816375 -3.0921133 4.377584 -0.42771858 5.88815 0.6869424 1.627147 1.0567327 4.5611615 -1.1079884 1.2310042 -3.8536384 2.597679 -3.2738826 1.2634791 3.024113	3,3',5-trihydroxybibenzyl is a diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 3' and 5. It has a role as a plant metabolite. It is a member of resorcinols, a polyphenol and a diphenylethane. It derives from a hydride of a 1,2-dihydrostilbene.
118797971	7.0290904 21.474249 5.163563 -8.283829 7.545667 -27.151821 -7.2098083 17.34105 4.7728653 13.830387 17.2007 -15.062234 -1.9637092 8.515476 7.0128727 -11.388307 6.386934 -0.9739162 -33.657112 13.142793 -22.024199 -19.36163 -18.514742 -17.810305 -15.048091 6.6255364 3.5999613 18.238913 -8.160779 -17.544266 -2.521793 -3.7157283 3.8029208 15.810723 17.417603 10.052627 5.194532 19.221512 0.5573841 5.882993 -15.922166 1.7319418 -2.5147803 -9.08366 -18.261412 1.044117 11.086033 -1.9606959 -5.132833 7.7821193 24.680029 -1.1507488 13.934951 11.01696 16.50466 -5.861502 1.8265399 -5.2790666 -11.330476 -11.877282 6.053655 -10.584976 8.501575 10.957468 -5.1230907 0.712612 7.7717123 3.123352 3.6648183 4.5109534 1.5230746 9.016491 -20.37912 6.546501 -2.9134183 1.5805708 -20.727673 8.215243 8.769784 9.818364 -6.815924 -13.37613 -1.752717 7.4436917 1.8460695 -3.4084523 12.033127 7.9848914 16.241741 -7.936164 -5.3285956 -3.919331 5.6821313 4.566712 -8.147485 1.11364 15.524465 -3.1849606 1.3080637 2.1390495 8.005279 6.944017 -12.087606 -2.382628 -1.1579063 -4.3801804 1.3023026 -4.965115 8.888589 20.652084 -18.3637 -7.415458 -13.662797 -2.4701135 19.0012 -0.2364493 0.21731296 0.40676025 13.332006 14.258735 18.82161 -5.256382 -26.634161 -1.5099542 13.862523 -23.811548 30.009102 17.178034 -1.4042437 19.97043 14.733081 0.634217 -19.623276 19.865551 25.803709 3.6037927 5.6500897 -2.8699226 25.43453 17.121166 0.31154042 -7.428091 3.1788094 17.39712 30.137642 -23.021536 -4.131782 26.085379 -23.092493 3.156544 19.134012 -0.5141954 -25.875946 0.88439745 -6.04002 4.958515 19.430244 18.571192 21.121883 -13.740106 -13.217647 1.5226042 -20.824268 -11.557718 10.813002 -14.34219 30.696747 12.881588 -19.734655 -3.3101616 5.7922006 10.146169 15.052385 -7.338534 4.0799847 -7.89205 24.115143 9.532143 0.117393225 -5.923809 6.1524315 -1.8992935 -9.130507 -5.075622 12.83696 0.7418545 -6.5953937 -1.8568902 2.8230734 -0.54395556 17.922588 10.824049 2.2548432 -3.8524268 -11.532128 3.2005708 3.8895936 -3.3842044 -4.0560956 -3.1106758 -10.750912 -15.485254 10.840594 18.28279 2.777956 4.598208 4.5347614 -4.0394864 16.578905 14.844026 1.7671258 6.2095175 0.34034774 5.6280274 1.561889 11.684347 -5.630798 8.305851 12.210256 -1.5968931 -0.92543215 -11.563317 -12.112185 6.0025578 -18.938494 -10.235962 -1.0629997 -1.2291594 1.5459425 -4.310754 0.024033202 17.883478 -6.0195675 -6.827907 0.86137646 2.4722595 17.524302 -5.615519 -0.6813381 -4.79748 8.265073 -1.5781146 -3.6864016 -5.8421583 11.788761 -4.107077 4.8154464 -5.6141686 -4.6877103 -0.39801264 15.1219015 10.44958 7.198643 -1.2436419 -4.8372316 9.111263 5.952594 -20.85537 -3.061841 -7.678074 -0.94229394 -10.003828 -4.0186543 -2.072207 4.882285 -4.820771 4.581282 6.0363097 9.394472 -4.069651 1.3016664 7.010405 16.210308 3.4672189 25.954407 1.5938396 1.110852 -11.814057 -1.0181727 3.6661718 0.6197523 -10.195089 -9.877384 2.6593473 13.6739645 -10.355971 2.7245932 -7.9481854 8.023438 -7.5498238 18.599709 0.5940278 15.647344 -7.50705 4.779117 -18.20971 -1.9876741 9.393558 5.3867455 9.67849	2-aminobenzoylacetyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-aminobenzoylacetyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-aminobenzoylacetyl-CoA.
102044173	1.5615141 3.4059117 1.0642729 -2.961404 -0.7202341 -7.4085665 -1.9133362 1.3735646 1.4031599 3.585827 3.017255 -3.0594728 -1.7026367 2.9754376 1.7462437 0.083964914 3.937766 -0.18737617 -12.453889 4.5368257 -3.4789026 -7.8034496 -3.1464534 -6.777386 -5.4552827 2.9133272 1.3066927 8.471277 -1.7405102 -4.092298 0.47694364 -1.7818484 0.3557587 5.2377195 10.296221 3.1738737 -1.9915608 7.8501325 -1.4295607 1.5999577 -4.539332 -0.95154554 0.3806315 -0.35127264 -3.4150653 0.22141495 -0.235812 1.2420564 -0.3367029 7.6463575 4.580701 -0.8145142 4.6115904 0.7384647 5.2318487 -1.08315 -1.6910459 4.1414266 -0.29961196 -1.5556496 0.757216 -4.482113 0.13804208 7.575247 -0.7864776 -0.7483643 1.5563387 1.7775899 2.4258318 -5.322655 1.4246708 2.0269492 -6.322377 3.1939914 -0.45662248 -1.9543452 -7.642691 7.2134047 1.8513277 3.2685356 -6.9509177 -3.1562886 -0.23299783 4.1582627 2.6055121 -2.7467258 0.7794096 0.23480028 7.1349497 -3.8059783 0.007891819 1.344837 3.0974567 0.474868 -1.668962 -1.6422526 2.092531 -1.2908111 1.0890259 -0.07989903 4.897694 -0.17291637 -5.513217 -1.7761612 1.6551211 4.2629657 -1.7531635 -1.1312346 1.0470159 5.468131 -4.534182 1.8217522 -2.1908913 -1.9441197 5.9541254 -3.9329863 -2.7196271 4.5841613 5.512897 5.6649876 6.760866 1.4007306 -3.6341574 -2.097883 4.0355506 -12.989046 8.362943 6.212992 -6.4609337 4.9530525 2.8936846 -2.1704283 -7.933425 6.7000084 9.328343 1.023257 3.4706936 0.05701074 9.343433 6.35952 -3.9012032 0.68650544 0.123450026 2.9158494 9.306338 -8.151852 -5.6785393 9.870201 -7.084412 0.92525244 2.6804578 1.3999331 -5.256347 1.4968483 -1.3672171 2.9661922 7.330783 6.4321046 11.097403 -3.5914478 -10.718663 1.524714 -3.6742172 -2.2976782 3.1020963 -0.61804515 10.446684 7.7670226 -5.7762766 1.564562 4.0126476 7.43599 1.4396698 0.24341738 -1.9470361 -0.10581083 9.302291 5.666193 -4.549836 -3.3947465 -1.6284376 -0.027360082 -6.721138 0.54708946 3.2636085 0.56790197 -1.6393917 -2.8967915 1.6135299 2.2115393 4.195442 6.921979 1.2985609 0.20374969 1.2476274 4.036091 3.1006408 1.8440577 3.3224032 2.2373888 -1.7533674 0.68812275 3.6375403 5.789451 2.2636077 -2.833815 -0.19822831 -1.5148278 0.07697543 1.836266 -0.28572857 -0.49465594 -1.0875651 -5.4664154 0.35140455 2.247595 -1.1074914 -2.2458525 2.8922827 -2.9531472 -1.4106581 2.851424 -3.2443147 4.63502 -7.2837157 -1.1870116 -5.97435 1.6802337 0.26756227 2.7879689 1.581769 1.7474332 -0.1545114 -0.9698304 -1.4550471 -0.19754413 7.334583 -0.7762766 -7.0032206 -3.9942608 -2.165464 -1.3608658 -0.3008728 -0.3682502 3.587934 1.7778345 0.47033215 -1.7813966 -2.202061 0.9597695 4.580261 1.2109829 -2.1330667 2.9289186 2.3884382 0.86591315 4.422877 -7.2240424 -3.8633773 -0.7004974 -2.7595763 -3.5458522 -1.4089735 -2.0589395 1.4369389 -0.95918435 4.495912 -1.4260536 5.0831857 -1.7792689 -2.134752 -0.8917678 1.3693993 0.5488951 4.475091 7.7847247 -1.7030903 -3.6658716 2.5836499 -0.0020638853 -2.9807873 -0.28265685 0.47537574 -0.3156236 3.5994046 -2.3386667 -1.9406673 -2.764953 6.271541 3.435436 2.4057448 -2.7607179 7.6445665 -1.2612939 1.6012778 -6.9043183 1.0578657 -1.1857578 3.43287 3.7717369	Oscr#13 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-8-oct-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It is a conjugate acid of an oscr#13(1-).
5210	-0.007864416 3.5191994 -3.7542832 -2.3069708 -1.5399971 -2.3587313 -4.41709 0.4384647 -4.720829 2.2964923 5.274514 -6.1121073 1.0181191 5.2656894 2.1528752 -0.16800088 1.7753962 -1.3948032 -7.9607344 3.6545494 -5.730453 -2.147659 -1.9914824 -3.4961293 -2.2825077 0.44810775 -1.5510513 7.7479973 0.269376 -6.674866 1.1736567 -1.337433 -1.2593778 5.1071653 5.474942 1.7279902 0.2637775 2.782288 -0.7728731 -0.502339 -2.7190855 -0.21083856 4.8410482 -4.7931786 -3.215537 -2.1088324 4.29232 -4.043941 -1.3893192 2.986514 5.1717687 -1.7162102 2.9472325 1.1436566 -0.34832162 2.513127 -0.38656557 -0.86305296 -3.718118 -1.1665819 -0.99597555 -2.0669372 1.4833667 8.454595 -2.599396 2.0820978 1.3240244 0.5993344 -0.908189 -0.5889404 -2.1436913 3.4074302 -2.3602479 -0.6616553 -0.45118037 -0.78036505 0.15133104 5.974977 5.319735 6.3572454 -0.45566672 -0.2040011 0.13575698 3.2011497 1.4908518 -2.947116 2.430937 -1.6458308 9.010212 -2.0135324 -0.114419535 -3.9958491 -2.395709 0.60140866 0.14347404 4.691829 -3.2163267 1.1688011 -4.2199244 0.5239509 -0.197719 -4.4050264 -2.5473838 -0.54149634 1.9367363 2.3960752 -2.0618947 -3.0185585 -2.3082557 3.3262465 -3.9419568 -3.077032 -3.8314383 -3.1618752 3.228875 -1.4813954 2.4108098 2.561588 -0.81283313 5.0445547 0.49867302 0.7057089 -3.1698754 0.6691455 3.9345973 -6.6853743 5.1091533 5.2397246 1.0543658 2.008571 6.434718 -1.5536593 -9.423411 3.7517886 3.821622 1.4361297 -0.16913539 -1.352824 3.9196792 0.74728906 -2.8350444 0.69360757 -0.056002542 1.8576112 3.5054216 -6.4480596 -2.4779222 2.977892 -3.541853 0.39656723 1.1061156 -4.0447955 -7.2642026 4.2996526 0.93444926 -3.36135 1.0170512 0.6253606 1.0915512 -4.5287175 0.14958236 -0.4847117 -5.64146 -2.21305 -0.8094138 -2.4879837 9.205748 4.895795 -2.244694 -0.6139326 -1.4704614 2.2235203 2.6763768 1.4050704 1.0229224 -4.684705 2.0689192 1.2489502 -7.509085 -2.652601 3.46763 1.248307 -4.2417927 0.543395 4.5031266 1.146277 -5.3444223 4.287219 -1.9603863 2.0719416 6.79353 2.4854536 0.9106643 -3.4999146 0.31145328 -2.336435 4.1053667 -0.6087425 0.54512274 1.5141779 4.0186377 -3.192666 2.4973147 2.3110855 2.6460881 1.0723953 1.5251896 -1.3321798 2.3423693 2.2304664 -0.77763003 2.126718 1.1392705 -1.0833626 4.221978 1.8696872 -1.8012314 1.2673104 -0.5789696 1.3268193 2.7403545 -7.144734 -3.8318331 -2.1291137 -4.697872 -1.0452318 1.5440348 -2.125838 -0.048105314 2.0304825 2.274814 5.2638826 1.932939 -1.5428829 1.5790223 1.8671608 -1.6522881 0.44312727 -1.0394514 -2.1872473 -2.32538 -1.6399565 -1.098872 1.662056 -4.467409 -1.1321872 1.765504 1.4920163 -6.0008426 -0.4930412 2.3936427 2.3018134 3.5040216 1.5128586 -2.1047943 0.45471796 2.919651 -1.3640846 0.6669269 -3.1271248 -1.4994638 2.1341755 -4.4180045 2.3652096 -3.6240256 -0.5704528 0.35080296 -1.2521611 3.2593977 3.5301352 0.281452 -3.4549613 -1.9933068 6.032026 8.342359 -5.5912 0.6566783 5.1689525 -1.3538814 -4.207094 -8.75483 -4.851859 -4.0063677 6.036024 1.9443536 -1.3998123 -0.35215676 -0.8526419 3.9038846 1.7065477 2.6031811 1.704778 4.9169235 -3.4459512 -0.18565068 -5.666074 1.2089581 2.133326 0.6032744 2.3693876	Sibutramine is an organochlorine compound and a tertiary amino compound. It has a role as an anti-obesity agent and a serotonin uptake inhibitor.
9884593	-3.5155125 6.7103987 -1.4056622 -2.4300082 3.9133508 -4.9862595 -10.330891 0.79370975 -7.399909 3.8236692 7.427774 -4.5421095 0.460541 6.93182 0.7032587 0.2572457 3.1131701 -1.6917436 -10.078307 6.274355 -9.930475 -0.5103078 1.5875225 -8.531241 -3.2944608 -0.023018725 0.7354016 7.2616434 -0.21762662 -4.3304377 -2.341747 -0.2048675 3.1168709 5.3492537 -1.7573082 4.645976 7.9087763 2.9996781 -2.9223576 -0.004508614 -4.9997616 0.7796807 1.4380493 -3.4799898 -5.7063217 -5.5981946 7.7015767 -4.5700564 -0.05814559 2.4904537 7.261437 4.3645306 4.483409 -1.5193968 -2.3359928 -0.05502592 0.45471424 -5.027828 -5.5553427 -1.6712602 0.7696405 0.48475236 2.385697 2.5799932 1.4167475 2.5715165 0.6205309 -1.2194623 1.1475207 2.5964186 -2.6245997 6.6772475 -1.090055 3.6191323 -3.8291717 -0.97430426 -1.8175129 5.2333307 7.022356 4.168391 4.598477 -2.3199546 0.5995195 -0.4824217 -0.0377108 -5.3565383 3.3168356 -1.2299914 11.772269 1.1333927 -5.040757 -10.838485 1.7704042 2.464304 1.690696 2.2453125 1.2909838 -0.87527496 -6.200494 3.3364744 0.3295639 -0.73438084 -1.950654 -3.240991 -0.43252063 4.112563 -0.10427086 -0.9152875 1.6112286 4.7299085 -4.8396115 -6.324034 -4.5704713 -2.8705044 2.7737577 -5.2401824 -0.18823737 2.8023531 -1.1145425 3.4385755 2.9880779 -3.3273704 -6.2391396 -2.041172 5.1928635 -7.696415 7.0355253 8.100842 1.1393512 3.438002 7.166589 -2.5099177 -9.6757145 5.469071 4.70643 4.0563617 -4.36873 -6.1799874 0.9076091 1.1511205 -2.3497162 2.0658522 3.5356631 6.6830616 11.387247 -11.927641 -2.2519464 3.9152453 -7.7039685 4.001218 6.8611016 -8.0741 -8.0146475 5.849619 -2.006785 -1.590103 4.2801766 2.9578853 1.7206593 -6.628061 0.26218575 -1.8871727 -4.547029 -3.395557 2.1330492 -1.7946801 11.384226 2.7394512 -3.7284458 -4.4972806 -2.3854127 -1.2804126 8.046905 -0.2969424 6.8503036 -7.7686825 8.122437 -0.21339925 -9.025193 -1.996063 10.903685 0.79730695 -3.6166558 -1.6238029 7.9193935 2.3609617 -8.139585 2.5129201 0.80747503 2.8651085 10.784328 0.6226596 -1.7619929 -6.604781 -3.5556211 -2.717804 3.542664 -0.21014935 -2.089667 2.269111 2.1134658 -6.8063936 2.765494 3.120678 0.83611745 0.99235624 -2.2155273 -2.2441978 6.8125625 3.800493 -2.865056 6.478229 1.4587135 2.805199 5.6334763 3.9293911 -5.9247828 5.8090515 -3.1304982 -3.6296716 5.6964726 -9.184312 -7.3403387 -6.1477547 -9.081849 -0.022525653 4.93018 -0.077028155 2.0911875 -0.21154383 2.7987835 13.168759 1.771464 -3.577455 -0.88545334 1.944275 -3.0753875 3.1235695 1.8460366 -0.4136883 0.7751473 -1.7372606 -0.86983085 3.0410724 0.2161488 -1.893443 4.44704 0.66159815 -7.7140684 3.3139007 1.5697719 9.429053 9.06344 -1.2968405 -9.135508 0.15977974 4.0686593 -6.677323 0.46169263 -4.205684 -2.2175975 0.6507078 -5.1894717 0.84605956 -4.921603 -3.0568929 -0.68044883 0.52412325 2.381348 3.3085172 3.2750516 -3.048078 2.8202178 5.7797866 15.628786 -5.68152 3.0300174 3.8464026 0.004805123 -1.3147389 -9.872904 -7.018154 -9.364888 7.83703 6.014403 -0.92745805 1.8364604 -4.445491 2.5856254 0.79564536 4.5564775 4.3945756 8.066913 -4.3239384 2.8995442 -7.7719564 0.16509391 5.8838873 1.7186464 5.2056384	(S)-fluoxetine hydrochloride is a hydrochloride obtained by reaction of (S)-fluoxetine with one equivalent of hydrochloric acid. It has a role as an antidepressant and a serotonin uptake inhibitor. It contains a (S)-fluoxetine(1+). It is an enantiomer of a (R)-fluoxetine hydrochloride.
86290030	4.407932 8.898891 -0.60956216 -1.5961721 -3.643503 -14.123277 -4.7452607 -1.8994287 7.7391663 9.534364 6.283138 -8.604259 -5.970006 15.343956 5.1125655 0.3469128 12.928414 -5.328387 -19.50456 11.357622 -7.260362 -14.395866 -11.9974165 -1.5712876 -12.017237 2.9787717 0.15021989 15.363736 1.3096217 -7.4946504 1.7299045 1.908504 0.80670005 9.139309 16.926588 -0.18966724 -3.6711805 8.118735 -2.9272738 -0.48942912 -10.743354 3.6652117 9.3313265 -1.1393416 -1.0151353 -2.109097 2.432509 0.31297952 -2.77923 13.79501 7.7877846 -6.320737 8.452951 -1.2550327 8.717943 6.757703 -1.9174522 9.158288 -3.6337457 -0.29998273 6.8866687 -8.580153 -3.989822 10.692816 -5.5534 -2.6560366 3.0809584 7.0280156 0.71516764 -7.376757 -3.9165256 3.9592211 -8.006835 1.7437948 5.4158645 -8.145921 -9.025999 14.040394 3.1913555 4.8701234 -5.836421 -5.489849 -2.874534 7.7488914 3.6561155 -6.718199 9.009331 -2.9983923 13.790227 -6.518422 4.332869 -2.0955293 -3.5511873 2.6131973 -3.145849 2.966187 2.614865 2.8517735 -3.5610423 -4.0082874 4.1643476 -9.743223 -14.021448 0.07549511 10.665707 5.964837 -6.13355 -6.8284206 -4.753634 8.711448 -11.541528 5.4290056 8.438287 -1.6164293 13.615163 -9.176246 -2.5492778 0.5447104 9.454225 9.091755 7.290519 3.9277453 -9.82989 -4.87365 9.551523 -17.627127 14.313206 6.5512342 -9.833177 10.785207 2.2082517 3.9636714 -13.006178 7.451383 17.200182 6.144982 8.576129 1.4646416 12.028273 13.163942 -9.468265 1.3290243 2.569022 4.9902124 9.887138 -5.2233424 -9.234207 10.659803 -9.187608 1.497364 1.7824147 -0.32852542 -10.015186 2.7703485 3.3271658 1.1268941 13.561801 7.2239795 12.237667 -5.114146 -11.936358 2.9074047 -10.067512 -3.0875673 -7.4337773 -3.054863 19.939436 3.9571161 -8.561999 -3.3495324 2.9746006 7.8848243 4.9562936 -0.6101958 -3.1873178 -2.0151427 4.4660873 11.043418 -2.3112984 4.289371 -7.9153585 6.332317 -11.488647 -0.945363 4.849455 -2.6589334 -0.6129786 -3.3347285 3.2553887 1.0835209 9.340803 7.532356 5.5931544 -2.5441923 1.8077648 5.1803746 6.6557755 -0.48827383 1.7436734 3.5511224 4.2852573 -0.63679886 7.0608144 11.098558 7.7441144 5.660525 1.4852248 -0.5753031 1.4675554 9.509253 1.0613463 -0.3790944 -8.201433 -6.4940066 -0.25258884 5.568654 -0.08853403 -2.4192479 0.7371563 -2.1089299 3.4444299 -7.7170815 -2.687822 4.4222903 0.3926782 -11.97162 -5.9575086 0.8049371 3.5737326 4.6161017 0.21565221 0.67590547 6.830866 -0.52293885 0.0057111233 4.0975304 8.187995 0.16192113 -6.586404 -10.208827 -7.8914213 -3.4336817 -5.4014225 1.9019996 -1.7110186 -0.930965 0.754636 1.7765687 -2.4378424 -6.107945 3.1013467 2.483147 -5.839344 4.7459183 3.651283 11.005371 4.626768 -9.816313 -0.92014104 3.3583033 -10.197454 -0.8247687 -2.7713146 0.57982737 -4.5021305 -6.529847 4.9738784 -0.62515545 7.609932 -1.3549364 -0.61138403 -0.05206742 -3.8581395 6.845221 14.081765 5.417145 -1.8479759 -4.2707148 1.6393114 -4.1221733 -7.5388737 -6.481496 1.438866 1.4476112 3.9428158 -10.487392 -12.613878 -3.3424954 13.222559 4.992217 1.2729369 -3.9399114 18.490774 1.2902769 -0.87545127 -14.4545145 1.8970083 -4.7961583 4.679209 6.705516	Glucosyl-6beta-hydroxytestosterone is a steroid saponin that is 6beta-hydroxytestosterone attached to a alpha-D-glucopyranosyl residue at position 6 via glycosidic linkage. It has a role as a Daphnia magna metabolite. It is a steroid saponin, a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, an alpha-D-glucoside and a monosaccharide derivative. It derives from a 6beta-hydroxytestosterone.
92136134	8.136874 21.162928 2.7706873 -2.0254009 6.145109 -27.888588 -7.7689805 14.477112 13.108852 12.069468 10.943899 -15.205288 -7.292951 14.69083 7.045034 -8.089999 4.8061204 -3.0957582 -30.949635 13.227947 -16.040829 -16.263084 -22.63984 -6.334622 -14.782422 2.8639696 -3.3657186 11.945105 -2.5495067 -14.259264 1.1035861 0.514545 3.8889458 8.706404 20.963547 -0.50015557 1.9856204 14.072771 2.4290037 -3.945665 -16.12205 6.156555 -0.8643426 -6.7608447 -10.966564 1.0854353 5.847459 -0.49477878 -3.723107 6.982567 20.484777 -7.598575 12.408465 6.6865387 16.170073 -5.0371904 -3.8250282 -4.475133 -13.417529 -8.292957 7.69554 -9.038263 3.0794902 7.7228365 -5.625104 1.982434 4.8166037 3.8482523 2.8172994 -0.73665595 1.469041 4.9501066 -16.592815 4.1594353 -1.1190367 -0.22788715 -17.436104 11.654467 3.6075056 7.289006 -4.736608 -11.555363 -1.6162604 4.5298805 -0.2634008 -1.8097495 16.65915 5.776032 11.493925 -9.19606 -3.779707 -2.576985 3.4185517 -1.9052075 -9.3826 -0.7528088 12.974507 -2.7792532 1.4955418 -2.8802288 8.558967 3.02826 -16.540636 0.23534042 5.25829 -2.798261 7.186357 -5.548563 4.5308914 14.331058 -11.869145 -0.7189536 -3.189092 -2.1475506 23.729704 -2.470149 -0.23986766 -1.874361 18.561434 9.294021 17.781633 -3.5321486 -27.353884 0.89878273 11.865269 -22.100403 27.953716 13.224236 -3.1802373 15.973378 7.6202555 5.143634 -17.398903 17.821686 28.941929 5.9566875 13.099931 -1.4776907 19.07025 17.338459 2.6775532 -4.290201 4.2153983 10.055194 25.641037 -11.076733 -4.167033 26.135647 -19.468218 2.8859994 17.38806 1.9844098 -23.886538 -3.5066106 -2.866813 6.3562803 20.783823 17.348484 18.149845 -7.419147 -11.640441 0.5829382 -20.307823 -5.785228 7.5280185 -14.763285 33.253 8.1903925 -15.635969 -3.2949307 8.080086 7.3134274 15.36821 -8.73357 1.6270636 -4.4460673 13.851626 5.412821 9.348868 2.7987027 -5.4041004 3.4380734 -7.2262454 -9.315407 8.872383 -5.8543644 -0.87460035 -5.3545246 0.9131309 -5.39988 16.17332 7.106963 1.2770821 1.9475754 -9.62798 4.816129 1.5856643 -5.9701805 -4.856123 0.177145 -5.0196114 -11.459939 8.987358 17.717041 8.810708 6.433113 2.5422218 -5.4158397 11.342874 15.89749 2.1942272 2.2001333 -4.6053987 6.0687118 -4.7138066 10.191225 1.9948807 6.9566746 9.438168 -5.2399044 -2.2067692 -18.789198 -6.9992523 4.253473 -9.245034 -14.194608 -5.59506 -7.8461757 4.966095 -4.6931257 -1.2372113 11.388404 1.815169 -1.7546549 -1.475967 1.7736876 16.716616 -4.8821955 -4.342777 -7.4074197 2.731195 -7.3344784 -7.011892 -3.3098524 9.773453 -2.7939517 2.5777504 -4.572834 -1.0911711 -6.336132 8.725571 7.3025856 4.673322 2.0230203 4.1574473 15.505471 -1.2701364 -21.462288 -6.5380077 -4.223582 -6.192801 -5.0465207 -0.17056775 0.24089032 3.1646206 -6.699014 1.3339993 4.360945 3.8009076 -0.08406833 0.8447993 8.137331 10.486668 -4.441764 22.780115 6.397879 5.4346094 -12.427663 0.102554746 6.5076985 6.977562 -12.21554 -6.9139867 -0.50353634 8.837716 -15.364647 -1.8311869 -10.652577 4.641144 -5.377819 8.059708 -0.9497535 15.041649 -6.015862 6.0931697 -12.937454 -5.0945005 3.7988014 2.683764 9.458978	6-hydro-beta-NADP(4-) is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 6-hydro-beta-NADP; major species at pH 7.3. It is a conjugate base of a 6-hydro-beta-NADP.
91825716	0.74777055 -0.946331 0.88834524 -2.7591767 -0.8335091 -3.8844364 -0.66004556 0.9282257 -1.699075 2.7597575 4.8929195 -2.9574902 1.3574264 4.067121 0.11022779 -2.3897252 2.274979 -0.36804438 -8.467269 1.56576 -2.7611842 -5.0404687 0.49447376 -4.3018975 -3.8909495 0.36706024 1.0788844 8.637032 -2.4385989 -5.3651485 -0.636994 -3.5432127 -0.80175483 4.4618053 3.327968 4.7626815 0.62892926 6.3485537 0.55953896 5.2660637 -2.503873 -0.4894971 -1.8202739 -2.7243063 -5.076727 0.5910089 4.1545477 -2.3301718 0.1349266 1.7526603 5.2623615 -0.46997413 4.96485 -0.529891 5.1441545 0.9431165 2.304497 -0.9060607 -1.1455008 -2.7928746 2.2520702 -4.9655275 2.8968208 5.1823845 -1.144179 1.1839105 3.2598548 0.10628072 2.7178326 -1.4848295 -0.58191633 4.105016 -5.5434732 3.4539764 -0.34523374 1.4640265 -6.0913234 0.2607136 2.186939 4.122733 -2.1956904 0.43401107 -0.9089469 3.440911 1.8488524 -2.7756157 2.234401 2.6086524 4.4583197 0.008252963 -3.3902388 -0.08063704 2.7221172 2.0592 -2.1039076 3.5717065 3.7410188 2.5003426 1.6682813 1.4507912 2.419998 -0.33819327 1.1706177 -1.1576294 -6.186043 -0.41675806 -3.3694837 -2.5006914 2.7193182 6.8400493 -5.1143317 -2.9268394 -7.7113194 -2.3410356 1.0478398 4.560551 0.4189728 2.3865113 1.0569332 1.8952916 3.5364788 -1.8578348 -0.043240875 -1.1416202 -0.9358367 -9.950062 7.4031386 7.995612 -0.39738327 5.8300543 4.1294923 -3.4747179 -4.601372 1.7087336 1.3190445 1.6794709 0.0717176 1.9582695 8.286651 1.2082517 -5.5507193 -0.66771084 0.035622388 2.2112975 7.599258 -8.519809 0.033887275 4.1520023 -3.4813797 0.76275665 0.69725823 -2.1235886 -9.131935 2.5495708 -1.1099484 2.4194248 -0.1977643 3.6819594 7.0020165 -1.3339815 -3.4063973 4.719192 -2.462374 -5.2233605 0.28800535 -2.1251426 3.6182973 7.168787 -2.1159008 2.2933347 4.550355 6.8688736 0.97509235 4.1205153 1.1052561 -1.192859 9.558426 4.7981925 -4.008171 -4.096868 4.801377 -0.6376586 -3.0403945 -2.6961114 2.1146438 -0.2925954 -7.0286913 3.7198422 0.4129749 3.240432 6.284405 6.6721077 1.1986943 -2.7475035 1.7192988 0.87986493 0.78099996 1.0093443 1.722177 0.7253241 -3.5165374 -0.8429068 1.3798218 0.5277208 -0.01933644 0.9376221 1.1230507 -0.67875826 3.7966053 1.9944924 0.09927573 0.14881441 -1.0201263 -0.0031608045 -0.40146834 2.6112845 -2.6038902 1.7913333 4.789786 1.501744 0.7351016 2.4617295 -2.4951081 0.96025455 -6.972996 -2.4261742 -1.2856516 1.6748416 0.005272642 0.8250863 5.7284956 5.103671 -2.5471559 -3.734373 4.1193476 1.5879138 3.9645371 -0.98684484 -2.6363478 -1.2221365 0.73440516 3.3917358 2.262545 -2.4034748 1.6130509 0.0025122464 -0.47820488 1.6965711 -2.5679371 0.037861526 1.7368348 6.4914064 1.3661155 0.6207629 -1.7801512 0.10364419 2.504376 -1.1869035 0.45251676 -0.83565044 2.6728716 -1.3363163 -0.5238801 -4.22817 2.8969898 1.8653286 1.4200786 -1.4656414 4.0442095 -0.88942116 -1.7715955 -1.1459095 4.5625467 5.528307 4.2357335 -0.9881735 -1.4889089 -0.053356633 -1.3741307 -3.787845 -4.707536 -0.44905084 -4.291357 0.7789974 2.616066 1.2434777 2.2332048 -2.5451324 1.8957754 -0.24668545 8.186443 3.1249745 5.235239 -4.8697505 0.50732946 -8.551538 -2.438686 6.5309844 3.0076008 2.3545303	O-pivaloylcarnitine is a C5-acylcarnitine in which the acyl group specified is pivaloyl. It has a role as a metabolite. It derives from a pivalic acid.
101306927	-1.2978851 3.6729784 -1.278373 0.6269067 0.30628535 -3.1913078 -3.7361963 0.6580718 -3.4105027 2.0599234 4.0589037 -2.163788 3.617955 4.0953436 3.8242376 -1.5417322 2.117919 1.3666694 -5.9398546 4.1992087 -2.129729 0.42720157 -0.20006332 -3.2920344 -1.4739002 -1.3634819 -0.5689607 4.2855573 -2.0475736 -3.0641034 -2.7063873 -0.95633703 1.9583455 0.81145936 2.3365092 1.3556731 2.4058995 2.335209 1.1979015 0.2710652 -0.26225853 0.23445404 0.3259887 -1.4957685 -0.6856292 -1.2081939 4.4222493 -2.3680005 -1.0225085 -0.4611361 3.7605753 -0.07530461 1.9624203 1.3276234 -1.4387641 -1.827334 -3.4216833 -3.0437424 -2.4161556 -0.80910766 -1.6516244 1.6445843 -1.0009433 1.4619104 -1.2355897 2.9649377 -2.717579 -0.41809553 -0.101624586 -1.2138598 -0.09370568 2.9203885 -2.0985582 -0.5887476 -1.376447 -0.17486538 -3.760251 3.2585576 3.0505803 6.073663 2.338948 0.26319063 0.8057483 2.3742085 -3.0718265 -0.9593852 0.8591626 -3.038877 2.8661077 -0.8032493 -0.60570264 -2.6431012 0.11609044 -0.107014865 -0.23124084 -0.05503819 -0.48353404 -1.183073 -5.3495502 -0.29916668 -0.44847262 -1.588117 -2.9927244 -1.1301167 2.687269 0.5018157 3.1968303 -3.3334706 0.57471555 1.159679 0.40186062 -2.5712848 -2.6363568 -2.3560817 3.5000484 -2.1688368 2.4939086 0.88298744 1.1063915 4.34697 1.2561152 -1.5789121 -2.3703632 0.21746376 4.9455347 -5.125507 2.4808052 2.7919116 0.9267098 1.9465764 4.239846 -2.5941072 -4.532846 0.22897819 3.454462 1.2934339 -1.0363655 -6.5464573 0.20907699 4.810146 -2.1963432 1.7849582 1.9031403 2.9015286 6.6112685 -3.0345235 -1.5781295 1.0722395 -4.0552444 1.7646533 4.1593 -2.001982 -7.915729 1.2222923 -0.25863028 -0.4093625 0.94942075 -0.51166874 0.8762775 -4.587612 0.5728111 2.1115003 -0.36593026 -1.4182105 3.881387 -2.9313667 4.1600757 2.6490078 -0.79285634 -1.7003382 -2.7735832 -0.047486708 2.5763187 -1.2937386 2.684525 -1.3104849 1.3530469 -1.658164 -1.6818098 -1.098585 5.4610014 -0.99946225 -2.062288 -2.6103613 3.0474494 -1.1525617 -6.7530046 1.5265301 -1.2123214 -0.68078476 6.6250734 0.46049094 -0.29185095 -1.1811746 -2.1130574 1.1783878 4.9367743 -1.1605114 0.655937 -0.6075363 2.6952088 -6.2413588 2.5879006 0.18912075 0.18736023 0.68363297 0.82949054 -2.5607684 4.3964376 2.1340342 -1.6907068 6.9324336 2.2953017 -1.2272935 5.881612 0.16647863 -1.3380849 2.2463222 -0.8469779 -1.1393346 1.6651074 -4.5320697 -2.1299798 -2.5274954 -5.148241 0.7242595 1.9405942 -3.3675654 2.6144218 -0.7617585 0.8325588 5.436544 3.2681034 -0.65960526 -1.4445926 -1.559543 -2.217433 0.23661539 -0.11009283 -0.7680127 1.2080337 -5.039189 -2.071892 -0.7701577 -1.4732847 -1.3404071 0.92476976 0.71970665 -3.1871436 2.9381232 0.5792332 3.8608613 2.779829 0.82473344 -2.7096114 0.38416442 3.0328956 -5.0255494 0.696302 -3.6403213 -0.5887993 -1.2303348 -5.4221787 -0.6180085 -5.157013 -0.5438537 1.1873413 0.6077048 1.4355814 1.7800438 0.43670058 -1.4153633 0.27409956 6.478769 4.5638437 -3.306325 3.891833 5.3562374 0.18113759 -2.9306834 -4.222592 -4.634607 -5.4734464 4.565867 2.4066663 -2.9694433 1.6947831 0.91259325 2.6640985 0.64437044 1.4072549 1.0328565 3.2459617 -1.2676661 2.3143597 0.43287364 0.5795298 1.2514818 1.7310189 1.3188925	3-[(Z)-2-isocyanovinyl]indole is a 3-(2-isocyanovinyl)indole in which the double bond of the isocyanovinyl group has Z (cis-) configuration. An antibacterial agent isolated from a species of Pseudomonas. It has a role as an antibacterial agent and a bacterial metabolite.
25201677	7.8693166 5.7476826 -0.5670307 -6.1217422 -4.008544 -7.8319225 -4.712897 1.9329159 0.30880034 9.723557 7.4740887 -7.6334853 -1.2736504 6.338523 0.09682399 -1.3532543 9.455078 -3.004929 -9.679372 7.341845 -10.659925 -10.403739 -10.406577 -4.9833236 -10.228692 5.300464 4.845393 17.012486 -1.9373724 -9.024218 0.3555834 0.8095161 -1.906037 8.575554 12.349045 0.58243173 -1.6902224 7.4215007 -5.284636 4.9266214 -7.7055244 -0.1515531 11.032188 0.4104957 -4.635708 -1.7423333 3.3543878 -1.1610353 -3.4119456 6.9414334 7.314496 -3.0183759 6.7881074 0.07246098 4.6470394 5.6081767 3.206738 6.7923894 -1.7439171 -0.9953419 6.884059 -8.502668 -0.9721964 11.4820595 -4.3416886 -1.908455 3.9379747 4.1773696 4.231126 -4.719375 -5.005383 4.2899303 -7.759018 -0.10802339 2.297667 -6.7429104 -3.713458 7.9810514 3.4373305 4.3705335 -5.6511035 -4.502634 -2.7028294 8.958387 4.370422 -9.048274 4.699206 -2.4806979 12.905697 -5.2154493 4.80567 -0.66238344 -3.6360052 4.3692145 -3.4233708 5.6471796 -1.1011751 -0.057327427 -4.4050198 -1.4304236 2.5934315 -7.7329545 -10.42563 -0.03960661 4.9331784 4.357703 -9.923749 -8.431726 -6.7139335 10.563826 -10.751304 2.5492172 4.4249563 0.6406108 7.699391 -7.1953616 -0.020316482 0.26575884 5.9010115 9.564513 5.7716 2.4317584 -5.1290784 -2.850284 6.7740483 -12.397076 11.848612 6.5183864 -5.6337285 8.963183 6.6547008 1.1759338 -10.711826 3.3825939 8.5327215 0.95886284 6.64249 3.590838 12.9272175 6.505229 -6.447229 0.763777 2.1209369 7.5647593 2.021262 -7.049923 -6.3585725 8.168027 -6.0643153 0.9955883 -3.0871432 -1.6461108 -6.824327 2.46568 4.832753 -3.1021876 8.650482 5.850363 8.822176 -3.6871831 -11.902671 1.7620993 -8.05424 -6.445441 -11.073574 -5.950149 10.356706 3.1698647 -6.8480515 -1.9794762 -2.9431438 4.071425 2.0219953 2.3960638 -3.0400863 -3.977961 2.4690926 11.933829 -4.691447 -1.510699 -0.09520373 6.743128 -7.4799485 2.3910694 7.079907 1.4212047 -0.80834293 -1.2582774 3.8721352 6.2899685 9.768427 9.977254 4.8847046 -7.8958173 0.31458178 3.5521626 7.1619325 2.861338 3.4740226 2.9266474 1.9635072 1.6706688 7.6412563 9.315916 4.1178412 4.537025 4.0022597 1.5246007 2.4593356 7.7431965 -0.0009442121 -2.825659 -6.094215 -6.9216914 2.9141428 3.2749436 -1.4975142 -6.5426435 -0.8288234 0.9114938 5.5800085 -4.289988 -5.55499 1.9871233 -1.2019532 -7.0026627 -4.80266 2.3011856 -3.7271202 7.6084013 -1.9205183 -2.2465408 1.2532759 -1.3586509 3.8380275 4.2146897 6.4452925 0.6516832 0.070480615 -7.213163 -4.446503 -1.4583575 -3.9309936 1.661898 -4.284684 -1.3436656 -1.5587617 5.330254 -4.1035132 -4.674823 7.141183 1.2674131 -2.1694179 4.6145024 -1.4435416 8.36472 8.481966 -5.3396807 0.052864634 1.3409396 -4.8522577 -0.5449287 -4.488143 -0.0008222461 -4.501989 -2.6064324 1.9098419 -2.3711495 8.51619 -2.2692747 -4.208416 -1.5497645 -1.0519395 7.2417393 10.561624 -1.4885392 -1.5866395 -3.9319422 -3.4058065 -7.776466 -9.88188 -3.3364985 1.5764549 -0.5956832 2.7484002 -8.446458 -12.014113 -2.8276238 11.671973 2.7296972 6.8265285 -2.2443686 14.010349 -0.8536556 -4.4011602 -14.31868 1.5464394 -2.3394604 4.314951 6.3082757	Glycolithocholate is a N-acylglycinate that is the conjugate base of glycolithocholic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a glycolithocholic acid.
56926118	5.283952 10.572421 -2.770473 -4.184611 -6.784202 -12.463529 -8.983641 -0.11200043 6.506837 9.898086 7.837328 -7.913006 -3.815548 19.216803 3.3064976 -3.5396757 12.603921 -3.3300314 -21.292229 11.00195 -9.544459 -16.058334 -12.879721 -3.142755 -12.839689 2.7476044 2.5021477 20.489826 -3.207307 -6.499277 2.3342807 -0.29279956 -0.22285457 10.839144 15.768707 2.1416469 -1.4632812 7.7253656 -8.797296 -3.1367476 -6.899265 3.2707539 12.774404 -2.3763833 -3.7043755 -6.665279 5.0869775 -2.5279453 -2.4060035 11.323282 8.859369 -5.073752 9.453781 0.97824854 3.370233 9.266165 -2.7624223 7.5615973 -3.4447353 -1.5535405 8.145367 -9.069897 -4.891569 13.7717085 -6.006698 -2.7867765 5.1046 9.185677 3.8225925 -5.4983015 -3.4056752 2.5330932 -6.2257853 -1.192261 4.9844685 -7.21997 -8.41409 18.39138 8.066833 9.82891 -3.7414784 -4.722931 1.9871082 8.265608 2.1916163 -8.46066 5.200734 -3.3683262 18.131336 -8.695397 3.4916544 -2.5697966 -4.705255 1.325178 -4.0564003 5.937068 4.501535 2.8571796 -4.5234632 -1.347947 0.5512371 -11.190874 -15.607619 0.84159213 10.925895 6.6449885 -6.9406276 -7.9202404 -4.625207 7.3372054 -13.350569 3.3610635 7.32959 -3.8527374 13.767784 -7.799692 -1.8953437 -0.29387978 7.334478 13.69482 7.2148294 3.9863822 -10.296086 -6.988542 10.107038 -17.599117 15.855908 4.9765415 -7.708331 12.475564 5.7688475 2.2460647 -12.677774 6.3824387 19.247965 4.060196 11.314885 3.7829247 13.4994335 14.463393 -8.984604 -0.17940038 -0.392457 5.394366 8.585016 -8.111776 -10.52545 10.214515 -8.4121275 -0.9651428 1.7890359 -2.9105644 -11.212082 2.1485608 4.0017 -1.470714 13.074075 6.895295 8.689303 -6.5713367 -11.194991 3.0200047 -10.233324 -5.11741 -8.758684 -2.761404 18.832388 3.4561906 -10.345954 -4.285388 3.062399 7.5646596 5.506644 -0.7008401 -6.327155 -2.1782475 5.9244223 14.368917 -2.2945862 4.0783815 -5.2925425 8.080549 -12.700524 0.43766537 5.10207 0.63502455 -0.1858111 1.6693141 6.7452826 3.0009053 7.5431547 10.3984165 5.6817026 -1.6866028 2.9670737 1.9442358 10.239711 -0.13247822 3.023379 4.948109 2.8675036 -4.7878017 8.328057 14.98795 6.90414 7.5208535 3.574679 -2.5366385 5.041191 9.379457 1.8002658 -1.0925207 -7.146707 -8.670322 0.17323856 4.278984 1.4877864 -3.2180145 -1.4171796 -0.8479684 1.5534272 -11.4707775 -6.192915 6.5580688 -1.992112 -12.4700365 -3.4261947 3.6096165 2.4245358 4.82113 1.8110889 2.9964707 8.430518 0.5320264 1.5030488 0.0029281974 7.9278564 2.909795 -5.729673 -10.171119 -6.255735 -5.7773366 -9.713045 2.1862254 -0.5068356 -1.7518672 1.567154 1.744686 -3.8127542 -8.866453 5.3890986 4.059761 -3.708896 5.303257 0.2958877 6.869608 7.2607064 -7.961856 -1.045426 3.392592 -7.688761 -1.6951983 -2.5222933 3.1050882 -6.3146534 -6.0447474 2.8006961 -2.0171483 4.1392417 0.5199514 -0.30934268 -2.716533 -5.557636 9.562146 14.554269 1.8498232 0.8132509 -1.5510956 0.6144835 -5.602407 -13.717414 -5.358121 -0.99353707 6.6234274 8.310696 -13.5413685 -14.534067 -1.8572115 17.245432 6.7385697 3.45516 -6.0967865 23.581161 -1.14134 -4.5036273 -18.876902 3.467755 -5.7251678 5.7884855 8.970962	Withalongolide G is a withanolide that is 2,3-dihydrowithaferin A substituted by a hydroxy group at position 19 and a sulfoxy group at position 3. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 19-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide, a steroid sulfate and an epoxy steroid. It derives from a withaferin A.
44259719	-4.863521 0.94224167 -1.3317941 -1.9596622 -0.5788178 -9.029804 -6.0423408 -0.048102736 1.4605746 0.25014752 11.088744 -11.552835 -0.62292945 17.971643 9.9402685 0.5510894 7.1721034 -0.78135836 -15.241768 8.50699 -2.8209648 -6.7915545 1.6627687 -5.8575253 0.45284146 -1.3257635 -2.2510233 10.384899 -2.6587021 -1.580592 2.031486 -1.259601 5.772444 5.6867604 1.8984689 5.1060543 -0.7593028 2.6051958 2.5323622 -3.8562887 -0.017831296 3.4294384 -3.6716356 -9.640955 5.963063 -5.447597 9.203807 -6.927462 5.2570457 9.338777 6.7506666 -2.6933599 3.4974487 5.769223 -0.7207139 3.891614 -6.8673854 -4.059138 -4.474913 -3.283447 -4.919599 -3.8519247 -3.8080366 4.3856688 0.19398695 -4.6955304 2.1610918 2.1233706 -0.5021811 6.2516675 4.558547 -2.6110604 -1.1916317 1.916571 -3.3503227 -5.354801 -9.687531 15.103678 9.750854 9.7153015 -0.72777754 -6.0141077 -0.98500663 0.019008867 3.1001391 -0.98131293 -3.1913586 -4.6963563 14.232774 -4.5780144 -3.3338413 -6.903327 1.1479988 -0.60691243 4.1713815 2.123327 3.409976 0.66361773 -2.6110907 0.25226286 0.72607136 -10.612889 -8.624713 -3.1501365 4.6592093 3.908749 0.2884015 -7.9612765 3.6494308 -0.57359487 -5.960234 -1.403926 -4.9401283 0.03937708 8.819726 -4.3418393 0.63763714 -2.1619306 3.3383443 7.3040495 6.946405 0.9591979 -4.8777246 -2.1962793 9.5136175 -9.568964 7.261782 5.3166394 -8.853061 2.9377828 3.0971894 1.7812619 -10.439029 1.6475316 13.361493 6.9954233 -1.441208 -2.820066 5.0216675 10.184418 -5.805593 -3.0291674 -4.8559213 5.3724217 12.039468 -8.798145 -1.7627453 0.1586576 -6.277711 1.2065498 8.976026 -2.5820587 -17.038675 4.3839607 -5.147258 5.597533 8.115094 1.0734411 1.6963676 -9.799205 -6.0579343 0.84046996 -2.0187232 -3.9486134 13.56139 -4.5080285 12.342269 7.7598605 -2.8926744 -4.2795634 2.8173652 4.249273 6.873388 -3.0084407 2.3844097 -1.3157763 5.3041396 2.9853828 -4.873022 3.0302856 3.9965792 -1.6243976 -9.495367 -4.848441 4.9552236 -4.1390142 -7.217 5.2229495 0.56878394 2.4991136 3.6026492 -1.7932127 2.1935701 0.60627973 -6.883968 -0.65004367 3.6115072 -4.4634094 -1.6921289 -2.7557678 2.7868392 -6.9529653 3.4045756 3.4623268 -1.3221642 -1.0492476 -3.022016 -1.5497661 4.0736427 2.7771935 -3.893497 6.1075926 -0.3536302 -1.2445207 4.6674895 1.4466892 -0.85532767 7.2081094 -1.3017807 -3.4969473 3.3036928 -9.219292 -5.826787 -1.1631179 -7.0502663 -3.289683 10.085341 -3.3586805 2.0168142 -6.598656 5.0709715 11.410331 1.8470011 -3.7714388 -3.9165175 0.068230115 -2.6594892 0.9895308 -1.3405029 -3.1692164 0.6985018 -6.039755 -4.946668 -1.075061 3.1890855 -1.2982291 4.8092265 -1.2529879 -2.6425495 0.95181715 -1.0264925 6.040618 6.3577623 0.42174724 -4.125933 -1.4896474 1.8139436 -7.575404 2.573524 -6.958654 -1.5099922 -7.2604165 -6.064912 6.1309695 -7.8459654 0.282009 -1.7248197 0.899735 0.2794645 6.1225076 5.0731225 -5.2501287 0.21973695 12.40421 11.458106 -1.694525 6.226402 5.637984 4.5826855 -1.9645123 -11.931763 -7.2957573 -8.913015 8.092338 8.233376 -6.308674 5.3635826 0.6791536 8.379248 1.5864104 0.82293 0.8865253 9.415487 -3.492044 3.1923413 -5.066714 0.718702 -2.9455423 2.8416166 6.48206	3',5,7-trihydroxy-3,4',5'-trimethoxyflavone is a trimethoxyflavone that is myricetin in which the hydroxy groups at position 3, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a myricetin.
16061105	3.513525 7.7436967 1.053532 -4.5473285 0.86057884 -6.321014 -3.9451933 3.3456883 -3.0741992 5.1963134 3.7465284 -7.041166 -2.405368 3.61374 0.37300634 0.03852068 2.9343228 1.6005616 -12.36167 3.8036504 -5.7548594 -7.7313976 -2.8513358 -9.811724 -5.4178925 7.7581735 3.03483 10.256284 -2.5776303 -4.819971 1.2494043 -3.8674529 -1.3496712 6.5973997 11.525079 3.7694132 -3.8473227 9.649218 -4.1501207 2.4804053 -4.0667777 -5.2974033 2.5270123 0.781809 -7.8793836 0.22480352 -0.99171686 3.6179256 0.30918556 8.110923 5.2463517 1.1315395 6.321371 2.4693913 3.8646975 -3.889077 1.0449954 2.3886023 -0.009545147 -3.8517518 0.89085466 -8.826804 1.8781016 10.899355 3.0258849 -3.2452695 0.45239866 0.47016364 1.2726716 -6.592369 0.55863345 1.3737049 -5.9488974 3.6693916 0.5713719 -0.39773607 -4.197984 8.680146 1.8506685 0.4356754 -5.9866395 -2.7392583 1.4945533 6.069725 2.4151204 -2.7360938 3.597456 -0.23302865 10.833612 -5.5503254 2.6320686 2.9504323 5.0055747 -2.2813494 -0.2987157 1.0730349 -0.022934042 0.08682097 1.6794703 1.9289484 5.3939614 1.6775692 -6.7415032 -2.064006 -0.64991874 5.5243015 -2.1008394 3.3482273 2.2807744 8.161103 -6.808699 1.4900179 -4.3781686 -2.7785192 4.667637 -4.2611685 -3.2313535 5.4490695 6.035529 7.777989 9.226084 3.4763339 -6.3684587 0.077271804 4.7840023 -13.572213 8.076395 9.033135 -5.368868 5.9160824 7.879841 -2.7992396 -6.955612 4.1480913 9.559618 -1.6422901 4.533985 2.253895 11.418597 3.2108479 -4.813838 1.2775815 1.2226496 5.534083 9.573387 -9.5850525 -5.7012854 9.960925 -7.700274 2.6542838 2.971583 0.24549867 -8.20352 2.748257 -3.4632652 2.3637748 7.2217574 9.612053 13.105467 -3.1824732 -11.319292 1.8987226 -4.5376678 -5.3923526 3.7024512 0.7498397 9.093754 7.514902 -5.203319 4.4798737 1.6795393 9.163768 0.20222414 0.2367389 -2.5910866 0.31741193 10.805239 7.1678505 -7.403346 -6.912115 -0.6519886 1.351288 -8.063781 1.1187625 5.795648 2.064266 -0.27716282 -4.0318227 4.9425883 6.210278 3.8678718 10.63627 -0.95674586 -0.9088826 1.0207199 5.968972 2.625481 4.6813984 4.7010155 2.7504053 -0.26319203 -0.425673 3.642259 3.659714 3.82195 -4.1702414 -0.542383 -3.1346962 1.0201051 0.7489179 0.45449552 0.4769607 2.2958117 -7.8334885 -0.034471333 1.0572467 -3.234398 -3.2668 4.062183 -5.584677 -1.3123208 1.8546829 -2.6293108 5.957454 -12.358851 -1.332797 -7.739694 1.6439446 -2.780288 4.6437798 2.387038 0.13469346 -0.8216974 -1.727654 0.15308583 -1.0807308 9.461896 0.07561448 -5.2705297 -3.817244 -2.7709463 -3.13661 1.5860393 -1.7659127 5.319374 3.7290044 -0.63074976 -2.024901 -3.4068987 3.4912887 6.5797195 0.85311294 -2.411753 4.3561177 3.832895 -2.0714855 6.689192 -6.8930283 -8.48661 -1.9715208 -0.09385833 -4.5055327 -2.292187 -2.9490886 3.6864438 0.7731482 5.4085875 -4.9737377 7.872343 -1.7028239 -3.5503187 -1.2769741 -0.5560142 -0.55377054 4.5585165 9.841935 -1.6922716 -4.677967 5.405473 -3.4148548 -4.115024 -1.0332977 -1.1533365 -0.5467019 7.2268124 -1.208515 -2.478939 -2.0808406 7.648777 4.8211746 3.2796984 -0.79993933 9.6156025 -1.3174841 1.3721766 -9.29484 3.7073483 -0.9926412 4.0076327 4.712201	Prostaglandin F1alpha alcohol is a member of the class of prostaglandins Falpha that is prostaglandin F1alpha in which the carboxy group has been reduced to the corresponding primary alcohol. It is a tetrol, a prostaglandins Falpha, a secondary allylic alcohol and a primary alcohol. It derives from a prostaglandin F1alpha.
70678877	0.47538716 19.08148 0.49329418 -21.778997 -8.537572 -30.807646 -4.774548 12.415995 5.5660095 22.651625 17.453547 -16.509962 2.1209428 15.377011 14.113882 -19.615482 15.586551 -6.3678474 -56.462917 0.67733514 -9.410428 -31.363113 -23.889874 -26.849627 -21.488316 1.6664255 8.948003 45.06064 -10.85304 -23.06627 -0.9117947 -4.8316436 7.267239 15.920332 43.687927 11.474608 -5.5649095 25.009573 0.74616003 0.11886058 -1.8444587 -3.0013561 -3.3644793 -18.698227 -24.191603 7.655969 -0.016626403 11.624476 -5.4837446 32.91708 28.847895 -12.84026 32.057095 21.533497 32.20396 -8.257113 -10.836106 4.672816 -10.259527 -18.598913 17.388607 -23.914463 5.1199636 33.161777 -15.553203 8.744178 14.474582 -4.235842 20.33642 -9.487817 11.675537 16.38226 -40.581024 11.076375 -7.9581537 -4.213499 -37.04096 19.187704 9.683034 -6.646303 -27.456573 -8.853585 -12.61747 12.151913 10.814523 -3.5898793 16.491762 -0.2495852 27.324944 -9.478961 -5.1757345 7.759859 21.118156 6.120948 -5.850658 -3.893784 25.342314 2.6057293 12.250173 -6.990061 21.730988 -1.0344281 -32.550392 -11.668081 -2.2594984 13.797652 -4.2932634 -3.7158878 15.95264 19.370113 -20.057936 10.6184845 -22.649498 -5.08989 12.731892 -17.49344 -16.989956 12.513285 26.466072 35.002743 33.259716 7.8688765 1.9534578 6.112827 12.71011 -59.814205 41.577198 33.312664 -17.944738 31.17463 14.845353 -0.39011896 -37.74638 33.811363 46.786346 -1.0776105 5.8586435 4.087601 61.441967 36.49631 -24.582918 -1.4770081 -0.5784376 22.550201 40.53363 -63.296078 -12.420766 30.641176 -47.487118 6.5929847 -2.092675 5.7008514 -47.956593 18.139948 9.872021 2.3519506 36.1393 42.367878 59.236065 -20.431416 -53.392235 11.407157 -18.95606 -21.68683 15.095253 -6.6056404 36.086678 31.60965 -31.813288 6.853352 20.853865 38.84043 5.911881 5.0876865 -19.029545 -8.422238 45.52618 36.259686 -14.296292 -17.471497 -12.7604885 3.5608165 -29.744406 -1.8744038 20.754126 2.9486606 -6.882334 -5.9695168 6.4625764 5.3209805 8.936966 39.353786 13.4622 -1.5028218 2.5466845 10.821104 20.299372 2.4456396 5.4522142 13.26902 -4.8720927 -1.2441999 19.66751 30.653605 5.9143195 -5.1421843 3.1695685 -8.21824 7.989632 12.791738 -11.885746 4.0685644 -8.339673 -24.82158 1.8981106 3.3277133 4.660062 -1.2809738 27.956753 -9.999186 -4.120254 20.251225 -17.32138 22.142763 -35.84137 1.3113323 -19.904263 9.960174 2.5558946 12.709261 2.303075 10.702169 -7.592646 -14.321655 7.742906 3.5770388 23.886543 -14.920454 -27.12513 -27.0103 -5.5908484 8.06151 0.11359522 -14.672276 8.994038 11.197627 1.3153611 -7.809177 -10.380806 16.919537 12.941814 2.1756968 -3.9320598 10.267803 11.8029375 3.1766586 13.108076 -32.36105 -14.259377 -1.2983072 -11.316951 -30.508184 -6.0360756 -2.6266794 7.3821445 10.741079 16.621164 13.734209 23.40588 -10.72957 -10.1291895 -4.3911963 12.67832 5.2357817 20.827513 35.192734 -3.788368 -9.365259 18.587343 8.777252 -21.276821 17.637291 -14.407906 -3.6025507 27.934021 -13.961831 -10.484131 -10.401362 37.73152 20.085606 26.461052 1.2598047 32.9432 0.5839245 4.4804254 -32.111923 -1.6059134 7.063143 16.3857 11.351268	Beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of a beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol.
56927857	2.9757576 6.301506 -2.5510478 -3.6114922 -1.4892197 -2.7384849 -7.871267 1.592242 -3.4308624 2.592403 8.174378 -5.2897453 2.2952566 10.973106 4.9327717 2.5302784 8.747591 0.35513428 -7.647783 5.451463 -4.6035285 -2.2663484 -2.2539454 -7.26346 0.34572864 -0.45861062 -0.7745969 11.180586 -2.2305188 -1.9821323 -0.34060556 -2.1681862 3.7785006 6.3218756 2.8791697 2.3497226 2.3643272 3.4162467 -0.46968716 -2.8106809 -3.8183162 -1.9770942 4.4328465 -5.643672 2.0222921 -4.134102 7.1410775 -6.1628504 0.71075666 5.4022355 5.765556 -2.542086 5.3091755 3.5272574 -0.7134179 3.8209026 -6.7547708 -0.99159706 -3.9297636 0.118441686 -1.9607241 -1.3595985 -3.6390328 7.069672 0.75169855 -0.30644432 -0.6113162 0.76364523 -0.12352541 2.9253402 2.432763 1.9273764 -0.33330828 -1.3946823 -0.41759005 -3.3063202 -5.908488 10.703842 10.483036 7.5995774 1.67356 -2.9243045 0.8285036 2.8157225 -0.74057424 -3.9652123 -0.7519004 -4.3888793 12.519194 -3.5647345 -0.5575861 -4.554431 -1.1926202 1.2325349 -0.36772674 3.775395 -0.8919615 0.7507188 -5.1913676 0.32393837 2.678542 -8.905542 -9.165749 -1.8641989 3.7743745 2.5550973 -2.0164123 -4.8054476 1.6375657 0.95524514 -3.449529 -3.0075212 -2.2360656 -1.9582998 5.3671427 -5.5883574 0.088829 -1.1291455 2.6928418 7.1355534 2.7633834 -0.15192391 -4.391445 -1.843527 8.848853 -8.645242 5.720839 2.618307 -1.7426606 2.3055553 2.6126928 -1.4423213 -10.88939 1.8147787 8.749925 4.7810965 0.15203057 -2.4996953 4.261757 6.509494 -4.1135864 -0.62427443 -0.16055432 3.6072922 6.9774384 -7.044109 -3.2114844 3.7080307 -8.2886305 2.8350432 4.2025228 -2.782809 -13.484939 2.4657035 -0.29719803 -0.17519863 4.437699 2.5395973 0.2403206 -6.8929095 -2.1250694 1.3649156 -4.6011057 -3.592504 2.6412218 -2.9090989 9.316969 5.2183356 -2.1682522 -3.0747504 -3.6080744 0.2958998 4.93212 -3.1319335 0.8537135 -2.4443505 2.4513998 0.9360978 -3.7644677 3.5873122 4.293998 1.2950928 -6.6646185 -3.579249 6.046467 -2.2726598 -7.6380515 2.261369 -1.4949965 2.4692035 7.555746 1.74791 0.42215684 -1.0637767 -6.4935503 -1.0104487 4.613301 -4.058829 0.6716724 0.38421836 4.7038226 -8.124303 4.802592 2.9286802 0.03704769 0.06942421 -1.1715671 -2.8200998 3.3763247 4.0636945 -3.4180264 7.2663097 1.4354235 -2.0949845 5.1175885 -0.56774056 -0.40248358 -0.44480103 -0.5525809 -1.7551783 6.0486073 -7.176644 -4.6224318 -0.900915 -7.2144337 -2.0769355 4.9097843 -5.7934723 1.8402327 -3.525728 4.891955 6.093128 6.350604 -2.1575296 -0.6853097 1.2715398 -1.5468788 1.6790162 -0.8790526 -1.776067 0.41629052 -7.504973 -3.1112585 0.80262405 -3.6784356 -1.9812702 3.9416208 1.4670354 -4.0275764 1.6448783 0.96827596 7.968534 5.48467 -1.1305006 -1.841736 -1.1089092 4.8783607 -6.643209 1.3004092 -5.9159384 -1.945737 -1.1514753 -6.0718927 0.2132651 -10.349399 -1.3260103 -0.46167925 -0.10882482 2.8537214 6.3213363 1.7403439 -4.5307064 0.06509592 11.437063 8.686778 -7.5480433 3.7353191 8.254217 -1.1174496 -3.6816285 -13.238493 -7.736452 -7.970133 6.024671 4.3908367 -6.2008862 1.4190991 -2.2427802 6.3125596 1.0228834 0.8721225 2.3390598 8.436187 -1.150039 2.905471 -4.4356413 3.8085039 -1.4912893 -0.7638438 3.6666005	N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) is an organic cation obtained by protonation of the tertiary amino function of N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol.
56927798	-0.61116207 4.9344554 0.8272812 -5.964639 2.0435376 -7.7473745 -3.662487 3.1772938 -7.0077085 3.0853016 5.871144 -5.5685015 1.5979605 -2.374522 -0.10761498 -3.94585 -0.97284883 -0.054902155 -6.7611156 4.42932 -7.3612375 -3.506658 -1.8624715 -7.8561373 -1.5180444 2.6459494 3.0292625 3.3763216 -3.0342188 -6.7943115 -1.2692889 -3.6539862 0.26350534 4.7654905 1.3231299 4.383182 0.6807856 5.2537165 -1.1415194 7.5588565 -4.049638 -0.68919605 -0.019639313 -0.7133165 -7.5384297 -1.2848704 2.2789652 0.80708724 -2.9251747 4.08579 6.2070913 3.3491733 0.57222843 2.6692843 1.3916067 -2.0442288 2.9325483 -0.6590675 -1.9545611 -1.5693307 -0.79848844 -1.9995393 5.5291653 4.07675 -2.3930366 3.5606585 1.1926731 0.45095202 -1.3436277 1.6640729 -0.5496037 4.8781686 -6.2135253 0.8406155 -2.5865033 0.110604525 -3.0469015 0.5918027 1.3121622 5.4353147 -3.7827442 -3.8816643 -1.4893996 4.582806 1.9831153 -2.9461277 2.0374794 1.6239767 5.851452 0.66392076 -0.62351745 -1.3920621 -1.597001 4.718065 -0.27029026 1.3440764 0.22577645 -1.0309116 -4.1009965 2.4450228 1.7689307 2.332066 -2.9278755 -2.5673404 0.678029 -1.567405 -0.21116424 -0.73554724 -0.037339173 5.185238 -3.572521 -5.0729403 -6.7368083 0.0006903857 3.557951 -2.9010353 3.4789076 3.6008074 0.96804285 4.9659867 2.9691408 -1.5295658 -5.381243 -0.6453373 5.2011223 -7.409906 6.2168527 7.141435 1.7106311 2.734681 9.245521 0.08019661 -6.559857 5.88962 5.4106474 -1.2087632 -3.4042842 -3.6213531 6.9809275 0.67929363 -2.2851543 -1.7027714 2.5347946 5.2526526 10.458333 -8.668248 -1.2660902 4.4897866 -6.9207788 1.5823268 5.086853 -2.4951656 -5.946351 3.5963256 -1.887256 -0.21785194 5.4927087 2.5285513 4.9153323 -5.8379145 -4.8039517 -1.4233588 -4.6221514 -4.909951 4.6808095 -4.5032997 9.76268 3.6282752 -3.8322523 -1.2496823 -2.2648501 2.4404075 3.006166 0.90283006 1.069989 -3.6460373 10.382532 5.4191017 -9.856819 -9.096308 7.4066963 -1.2377603 -3.5803134 2.084664 6.45946 2.940389 -3.835912 1.0484132 1.9703441 3.0541086 6.853021 3.8666496 0.11961806 -3.9392898 -4.751224 0.31132424 4.587977 3.0120554 0.9681488 -0.9804607 -3.0756395 -7.0401545 3.5633507 4.7323627 -0.27801955 -2.4297392 3.355141 1.2598591 4.266943 4.0384383 0.70395106 2.715436 1.7358643 -0.21430057 3.7834477 3.4266806 -6.780166 1.3532892 2.2120185 -1.5598974 1.8777637 0.9298882 -4.7523036 0.6402717 -10.668716 1.0060254 -0.78550094 1.2661133 -4.3279514 2.5681973 0.094694085 4.967291 -4.741146 -3.4154143 1.172898 1.6332316 2.2230484 -0.35004738 -0.12363636 0.37111327 3.7882714 -1.007894 -0.41096157 -1.0581218 1.322258 -3.0340679 0.6148903 -1.9770241 -5.348552 4.133893 5.8655844 5.6686935 1.4339484 2.0489123 -4.356087 1.0100105 5.900634 -4.707566 1.704438 -2.5603216 -0.46698976 -4.722131 -3.619733 -0.85424995 0.5422722 -0.6214138 2.5143108 3.797376 6.113326 -0.8102043 -1.0547049 -1.1447293 3.113295 4.7513757 7.5213585 -3.4461777 -0.07839307 1.9942144 -1.2594137 -1.1777463 -5.1836133 -3.3518157 -4.2856584 4.0959187 6.9121404 -0.52485436 3.2103465 0.82359815 3.758748 -2.0348134 8.599185 -1.0385048 5.283225 -2.619351 -0.8144458 -7.185294 0.9423994 1.6826427 3.6803994 4.088281	N(2)-[(R)-2-amino-2-phenylacetyl]-N-butyl-L-cysteinamide is a dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-cysteine derivative.
86211	-0.56596184 6.2076726 -1.4824276 -4.2375236 0.91419405 -6.6104226 -9.3097515 2.4710462 -1.5048039 4.0176344 5.021044 -7.2895336 0.43892378 7.6492367 2.1209965 -0.0005617291 1.784035 0.65875626 -10.392377 3.6721578 -7.6610684 -2.2813582 -5.9706025 -5.549028 -3.9705124 1.7149135 -2.148995 10.69042 -1.4797736 -6.4574184 1.5451467 -1.1700845 1.9065719 3.72185 5.0372295 1.2234997 2.570947 2.6120346 -1.5850549 -1.4044253 -4.8027797 -0.47292477 5.0172567 -3.3299854 -4.830975 -3.7702174 5.902393 -2.7226105 -1.3819584 2.6130025 5.8294973 -1.0410169 5.554762 1.8638697 0.22063904 1.9102964 -2.058637 -0.9920243 -4.1005297 -1.4814773 0.6152761 -4.7150126 0.74367046 8.375944 -1.6983325 -0.26504055 0.9047281 0.42434442 0.81102264 1.4072601 -3.8673375 2.9702225 -3.614076 -0.7141363 -1.0509536 0.05543814 -1.5595887 7.0926933 5.5292788 6.31331 2.4964962 -0.6564144 2.8692427 3.3713336 -1.5116849 -3.3181586 6.0848484 -0.9555123 10.844549 -5.2188277 -0.81979704 -5.862218 -0.12644443 -1.0660708 -1.4449546 3.9510489 -2.3812346 2.7007735 -5.9711814 -0.17143336 -0.22254857 -2.65131 -6.8069167 -0.9729856 4.847795 1.4218415 0.18534034 -3.106149 -2.4713712 7.0027514 -2.907473 -4.2302814 -3.034467 -4.449921 7.2390895 -3.8027163 3.6557696 2.8617985 3.4465947 6.1322646 2.012441 -1.9525847 -6.693724 1.2748083 6.4968867 -7.09191 8.443683 6.438676 1.3295827 4.0434284 4.755769 0.17093179 -9.468681 4.0800605 8.676323 3.1383107 1.1135887 -1.3745787 7.121988 3.7831655 -0.59127903 1.207124 1.8503988 1.8926669 4.8055506 -8.8824415 -3.7007473 5.8810062 -8.568358 0.8030085 4.4445333 -3.461275 -10.09857 1.913746 0.5904017 -1.5472045 5.03838 2.8173375 3.8544793 -5.227485 -1.0984468 -1.0971398 -6.819785 -4.2183766 -1.5290532 -5.2358165 13.715453 2.7666147 -2.7445736 -1.9550946 -1.3314288 -0.7029517 6.67202 -2.247589 1.5876857 -5.7485957 1.7236586 -0.45169842 -5.4478593 -0.026365452 2.943038 1.6680534 -3.4903822 -2.0896492 8.192785 0.032641303 -3.9396346 3.2002418 -1.9945621 -0.13875982 11.379557 0.5854938 -0.6992856 -4.5707726 -0.08423992 -1.3328472 1.6058227 -1.4705818 1.3259343 0.316962 4.1557255 -4.9990063 3.5772817 3.604935 1.7723076 3.0864882 2.2770348 -2.4152315 5.3977785 3.5821877 0.23390564 2.8741784 2.2046883 1.5627661 2.9226053 3.8149328 -0.6730427 2.0456488 -1.30946 -0.51111317 4.9570656 -12.681591 -6.5056252 -1.75902 -4.9151483 -0.92501736 1.5112987 -4.0468736 1.0174872 -1.1486714 0.7653482 4.476229 2.4406025 -0.65759325 0.53575325 1.7199274 1.2700356 1.9155842 -0.078613356 -1.0953119 -1.091768 -3.6330025 -3.2524056 2.945097 -1.5022852 -1.40237 1.5365272 0.9843464 -5.054794 -1.9785808 4.681957 3.487502 4.377581 0.79293907 -3.814375 2.4475434 2.6851392 -4.135002 -1.2497445 -3.0473204 -3.2030563 0.691644 -4.5685544 3.8066187 -4.8993645 -2.2430816 -1.6427382 0.02444597 1.6774381 2.5644205 0.47770962 -3.1771789 -1.3095104 5.8937535 12.153229 -5.205277 2.1363413 3.8764234 -3.6095507 -1.3161796 -5.9700685 -5.9652214 -3.601582 5.155506 2.5235043 -4.278131 -1.8982682 -3.688019 4.2903204 -0.18913308 3.4838448 1.102977 8.649673 -4.987686 0.42015105 -6.613092 0.7718104 1.5994574 1.2457013 3.0087593	Ipconazole is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl, 4-chlorobenzyl and isopropyl substituents at positions 1, 2 and 5 respectively. Used to control a range of seed diseases in rice, vegetables and other, mainly non-food, crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, a conazole fungicide and a triazole fungicide.
49792055	1.9984441 10.049884 1.2080973 -2.8749874 -4.2157893 -9.7801895 -0.009674162 2.8642502 3.5043027 4.8392196 4.1604404 -2.754669 -2.4186091 5.1175003 0.6080256 0.59863937 6.939472 -1.5198948 -13.358088 9.305221 -4.8114767 -9.835305 -9.201457 -4.05681 -6.0613623 0.78543663 2.3348632 6.844775 -0.7404615 -3.4573855 1.5265707 -2.795119 -0.4791193 5.3965063 10.369157 1.5708328 -0.70870656 8.340159 -1.8983787 -0.83014333 -6.512859 3.8304973 1.9679024 -2.446855 -4.3216915 -1.1209434 -0.005699724 2.0748265 -4.908491 7.193217 7.286683 -2.2578373 4.8682528 3.5849848 5.3380384 2.1550417 -1.1686805 7.041934 -3.0080209 -2.470058 4.301004 -5.325263 2.0562098 12.579759 -3.0005257 -0.48389888 3.9248888 0.110102475 4.3371186 -2.8391016 0.40479943 3.3866222 -8.009497 2.5001462 1.0202947 -0.0036356077 -8.477095 8.092214 1.7937646 4.204983 -5.634498 -4.8471355 -0.9912813 2.1262622 2.1142013 -3.0960922 4.646637 2.105062 8.245013 -1.7419494 -0.78148067 0.12810862 0.49247205 2.4416912 -1.5867001 1.9535913 6.2599435 -2.3581715 -0.33992848 -1.8642242 7.7785845 -0.57591164 -8.5480585 -3.364207 0.41561115 0.8759508 -1.586768 -0.06658003 2.10654 5.5713778 -4.994423 -0.36395603 -1.0872827 -0.24914008 7.0805254 -3.940598 -4.475916 1.2167835 5.9412737 4.3727674 3.9919765 2.705874 -10.347714 -1.6232523 4.747501 -9.251067 6.8194995 7.3421836 -5.5157666 4.7552376 0.89824355 2.190209 -11.007846 7.6919203 13.609412 -0.6673628 3.921585 -0.5979102 13.316824 6.7882743 -2.9519174 -0.36560512 0.7984618 4.5775175 11.61776 -10.286381 -4.0660815 10.730446 -7.022426 2.7896683 2.1150088 3.8891115 -9.864976 1.8871913 3.1546586 4.789721 10.633189 10.5229 11.032131 -3.8383179 -8.203124 -0.23563246 -7.171052 -1.0513387 0.60715336 -2.383108 14.586679 2.255295 -6.3232365 0.87898004 4.4672484 5.22753 4.9040575 -4.3938055 -2.4989057 0.80137485 13.24414 7.023639 -0.78797114 0.563903 -3.4034283 -1.6136596 -5.964426 2.144443 5.79697 0.64226544 -0.042843282 -2.7168067 3.4334524 -0.41860214 6.861568 6.246526 3.0878391 -0.14911684 0.31289235 5.5905957 6.7763686 0.6898773 1.3001438 0.18418583 -3.1366444 0.35634547 6.4486303 7.061744 3.9172194 -0.48418996 1.1460457 -2.4526477 2.204441 6.167516 3.2225506 0.83110225 -4.0722847 -2.1769857 0.9060875 1.2328396 -1.9684687 -0.86896825 7.7164598 -0.5484925 -1.4686807 1.6436886 -2.180577 8.895435 -7.908594 -4.2151213 -4.9524846 4.477458 -1.0426053 2.5368998 1.1209059 2.8505926 1.5141056 -1.617089 0.92098707 -1.6466522 6.371783 0.16983917 -8.2329235 -7.1325574 0.94106686 -0.29925314 -0.22739398 -2.1609924 6.1116924 -1.4576085 -2.4162621 -2.943953 -1.6571722 -0.34802774 4.06435 2.5637808 -1.5301621 2.0713065 3.7082682 2.6711686 2.0297637 -9.51837 -1.9728465 1.5791378 -4.3813114 -3.5313535 1.0328062 -2.0761364 1.5275357 -2.7033505 5.6595025 -0.15318145 4.3739347 -3.591722 -0.74368143 3.3325193 0.15964186 -1.3807839 8.650483 7.8311243 -1.3372554 -3.545171 1.7441633 1.2614071 -1.3005949 -2.0389452 -3.0899422 0.77060896 4.156082 -6.035467 -3.4678974 -2.566765 5.4804835 -0.047921557 4.2404265 -7.218272 11.702694 -1.0621998 0.3569562 -8.631171 -2.8539712 -1.7860821 5.7504377 6.070642	Alpha-D-Kdo-4P-OAll is the 1-O-allyl-4-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is an aldooctose phosphate, a monocarboxylic acid and a carbohydrate acid derivative. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
135563685	2.87799 7.0235367 2.485495 -7.554865 -1.848706 -6.4880586 -4.7177057 2.9145222 -8.739889 5.906561 10.888102 -6.3062634 3.4765692 -1.2413126 0.18489628 -4.6204 1.9248445 5.2904654 -10.519427 2.229397 -4.0587015 -4.1872377 -0.30656475 -10.045553 -4.45533 6.4747567 3.150886 8.996052 -4.7746816 -7.1259165 0.005110882 -7.4199395 -2.6765463 5.485608 10.846683 6.957645 -1.6966032 10.250949 -0.4886975 8.430082 -0.28592628 -8.83475 -1.6024196 -1.2052636 -9.0107765 2.4907577 -0.8778013 2.6606483 -3.8370678 5.7297387 9.291103 5.325868 7.00237 6.404216 4.615897 -4.9782624 0.4949431 0.95324016 0.017609715 -3.6697733 0.5199544 -8.62029 0.6569489 10.296006 2.6076012 1.9011831 2.9303436 -0.10724309 4.0624614 -7.039174 3.3003407 -0.35268718 -5.1982613 1.4998735 -2.948781 1.7426531 -3.1461544 5.350985 2.7506301 2.9228485 -5.7245154 -1.9197319 0.84916973 9.029257 3.4414887 -1.4177904 -1.0144178 1.99304 9.544321 -6.045995 1.9776372 3.9195466 5.804703 -0.5847986 -2.08925 -0.016934246 0.49975356 0.64642614 0.59955126 4.5305524 4.827269 1.7914828 -5.8116755 -2.0068347 -7.0315332 3.6104455 -1.0244795 0.5288429 3.6639743 7.7652664 -5.4984756 0.8292329 -10.2135315 -2.9798965 0.66777945 1.1647906 -5.19299 6.3157725 6.1633034 8.591212 12.579915 -0.09961579 -0.11994922 -0.17425479 8.228167 -16.24682 9.887495 13.870617 -2.9219275 9.059515 10.7677355 -6.3898425 -5.2686267 4.160545 8.090625 -3.7089052 3.4501626 -0.32018948 13.233249 2.2654302 -3.019474 -0.20570281 2.8219657 6.219251 10.154496 -14.909291 -3.302804 9.662376 -7.3176527 -0.7195376 0.057437748 -1.5842117 -9.532517 1.9903244 -2.9046016 1.4784654 3.3108075 7.874549 13.744397 -3.21592 -11.574561 4.8856564 -2.7940893 -6.603886 8.751172 -1.1863085 4.5073323 9.537385 -4.9832497 5.523702 0.40950802 7.820778 -0.24345371 2.9040267 -0.50830615 0.4302102 12.602604 5.2356553 -8.253126 -8.926716 2.2387595 2.3459 -5.3187957 1.8857706 6.926261 2.296668 -4.266288 -0.2097121 4.662787 8.015124 3.609941 11.652189 0.54047763 -1.9864413 0.26509798 4.3711987 5.275697 5.2209272 5.057998 1.2674422 -3.209198 0.5699335 3.15417 2.2408981 1.8546356 -6.1381593 2.059242 -2.1044433 2.9764981 -0.603516 -3.1337993 1.1736264 6.4321456 -7.924858 4.0454535 -1.6436558 -3.35902 -6.1964025 5.996297 -2.9482448 -2.6443093 8.713754 -6.4055257 4.0461645 -16.635492 3.72567 -6.367818 -0.5113217 -6.728088 5.8534536 3.1168427 2.0187113 -3.9818304 -5.360152 3.2821143 0.4992213 10.121531 -2.3618536 -6.3830132 -3.408646 -0.4434726 -1.5631903 1.5717282 -2.8198166 1.7868845 3.0059247 -1.0137503 0.1591699 -4.6685314 10.767367 9.537484 2.1091504 -1.5724041 3.2333007 2.2529945 -4.6722364 9.986384 -3.7939382 -6.869304 -5.6663637 4.3540554 -5.8349266 -3.2677658 -3.342968 2.5658932 1.514533 4.9069796 -3.2754982 9.84696 -3.6587615 -4.8246317 -1.8504497 1.4407091 4.1146917 0.33036193 10.657908 -0.98141694 0.25038645 5.758304 -4.4362693 -6.6768274 4.528527 -2.955322 1.2247404 8.830136 6.322162 1.5512644 -3.024208 6.852657 6.0627594 8.494751 1.1328794 5.9528193 -2.3518517 2.9391239 -3.9816682 2.6602917 0.75220025 3.4652736 2.5036356	N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycinate is an N-acyl-(2S)-hydroxyglycinate that is the conjugate base of N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycine.
233	0.30288297 0.6012123 0.41468877 -0.34579325 -1.3119581 -1.6623025 1.1033014 0.71788305 -0.53236735 2.0230117 3.40895 -1.4000387 0.484912 -0.764979 1.2883319 -2.0428562 -0.6719248 -1.2947676 -2.258779 1.3065962 -2.2262545 -1.9736792 -1.9095011 0.08921656 -1.5181643 0.35493726 -0.6399364 -0.83750033 -0.6947038 -1.8368094 -1.4095657 -0.601062 0.7780108 1.4969827 1.0362124 0.8141204 -0.886286 -0.063059926 1.6138089 1.9150943 -1.1932763 -0.9060424 -0.5073622 0.6233439 0.12754408 2.0510385 1.9417266 -1.3906758 -3.6169856 -0.9097929 2.9962935 -0.18890692 1.1560408 1.9518876 1.8627648 1.5735339 -0.27959606 0.51189125 -1.0728629 -0.07019276 1.8701336 -0.9493218 0.4812976 -0.63684726 -0.74303365 1.4948653 1.2292347 0.67564505 -1.2643555 -0.017288797 0.5409834 -0.09226126 -2.1357338 -0.4124867 -1.312337 -1.3355185 -0.5669307 -1.7448729 0.94687295 0.2668829 -0.92554027 -1.7093917 -1.9238093 0.87225807 0.054219786 -1.0424004 0.31408945 1.1896616 0.642196 1.9359953 0.1609957 -0.33308804 -1.2597345 0.7730214 -0.8315308 0.73241305 2.9822578 -1.0198549 -0.46182355 0.53103447 1.7332768 0.3128814 -1.1200441 -0.15868896 0.06803748 -1.0963113 -0.014178498 0.6462406 1.0822414 0.7064643 -2.589597 0.78367335 0.48129484 0.13801011 0.6388421 0.8442035 -0.47891724 -2.1127167 0.7959481 0.71043205 1.5525819 -1.146325 -1.6813686 -1.0531961 0.38997287 -0.30900642 0.8871145 1.0274805 0.28035253 0.65633154 -0.13025731 0.22484896 -0.67788154 0.33456025 0.24977139 -0.47660506 2.0123484 -1.7474086 2.2174096 -0.4262122 -0.12750193 0.62049425 1.1240158 1.2763805 2.534042 -0.62048066 -1.0831331 2.1358967 0.4281572 -0.695521 0.08517655 -0.45398918 -0.77255476 -0.5045798 0.7864251 0.5360642 1.2322797 0.04579716 -0.53965586 0.7707957 0.056291737 0.6975311 -1.1864973 1.5784268 1.3486415 -1.8417414 2.3983383 0.77564824 -1.7783118 -0.73331225 0.81754607 0.6830624 0.6210399 -0.38173166 0.5884466 -0.48460716 2.9729218 1.6685591 0.39206034 -1.1172531 -0.6878178 0.49208677 -1.0068214 -0.65757036 -0.95429 0.48005867 -1.4790184 0.49145165 1.3150431 -0.1392835 1.6384708 2.2516026 0.66464865 -0.06577577 -1.7961669 0.50364435 2.0490694 -0.44959882 0.41531536 -0.96324986 -1.5340903 -1.4407356 2.123409 2.3748617 -0.442823 -0.82842916 0.38039738 0.7589607 1.6411204 1.570075 -1.1827327 1.5554326 0.097146705 0.81452817 1.4948734 -0.6815405 -1.5401871 1.0764941 1.3291543 0.7192518 0.73116714 -0.9744185 0.06737422 0.9122284 -1.0783094 -1.1643181 1.5483408 -0.9012386 -0.22866651 0.23992059 -0.3775092 2.0441453 -0.20686805 0.9069489 0.73318803 -0.3701167 -1.4531331 -0.42535612 0.7293719 -0.63274354 1.2300146 -1.0879606 -0.63431233 0.16734797 0.02140595 -0.31290174 1.3623108 0.081493266 -1.3805728 0.83883834 -0.10709737 0.88530326 1.3229911 1.900298 -0.37955382 0.2906447 0.37705308 -1.2000334 1.1864266 -0.29000396 0.18691072 -0.2625688 -0.50346094 -0.025439896 0.13492987 -1.232928 0.97148675 1.7880334 2.5391235 0.40967196 0.666339 1.1285652 1.1438017 2.338171 1.5733163 -0.51130563 2.2528439 0.92206275 0.4956172 0.21245582 0.318358 -1.4339895 -2.2462554 0.63380885 3.5998626 -1.3485509 -0.31814232 0.97532547 0.4468324 1.5784328 4.01556 -0.56172216 0.30336308 -1.1281726 0.46570316 -0.77629554 -0.8345901 1.2715858 2.6136136 -0.82752544	Arsenate(2-) is an arsenate ion resulting from the removal of two protons from arsenic acid. It is a conjugate base of an arsenate(1-). It is a conjugate acid of an arsenate(3-).
10255083	-2.0631196 6.829813 -3.4152548 -3.326692 -2.2064693 -13.834598 -1.0715309 2.114783 7.7566066 0.5277614 6.0214896 -11.342938 -2.9703534 15.335835 7.5677085 -0.43364084 10.607451 -1.5188657 -22.338024 8.341962 -3.110218 -14.909361 -1.0733472 -7.594144 -0.9583853 -0.6909426 2.103267 12.183928 -2.0623567 -5.3514843 0.29004794 -1.2533015 6.188547 9.876902 9.051868 6.174331 -1.9385269 5.5077534 2.8694136 -1.9529594 -4.664595 1.1788049 -2.7143564 -9.995547 0.8476216 -0.9503088 7.5935073 -1.5853213 2.829025 15.462551 8.480933 -0.7641301 6.5926275 6.634493 4.0275173 3.8975964 -9.036637 -1.384662 -2.8987284 -3.6700428 -1.6843296 -6.001185 -1.9233062 3.7173758 -5.6465306 -1.3445961 4.48592 9.186669 -4.6711454 4.0040903 6.4219356 -0.80310595 -4.6516967 -0.6365038 -2.6635118 -9.179571 -13.319406 15.410426 10.866809 11.278579 -3.131086 -9.299792 -2.8294687 2.44969 2.1074612 -1.7113357 1.5572671 -3.143051 11.565687 -5.486134 -2.0824335 -4.434869 -1.6576324 1.7797403 0.829169 2.8181252 6.3379397 3.3325248 -5.554202 -0.89451903 4.836093 -11.048526 -15.84832 -2.2810762 10.129956 0.9968395 -1.6792285 -0.049621735 1.7567521 -3.3121269 -7.1234393 0.4649777 0.32566342 -2.3636694 11.912006 -7.6000338 -0.8389892 -1.0362941 6.8552833 11.754364 9.5946245 1.2250267 -11.525 -5.177807 9.539833 -11.802004 13.1545105 5.9795856 -10.844036 6.263842 3.5000434 3.7850842 -14.373093 4.6139317 20.783072 7.711602 1.9456046 -3.6739323 12.804773 16.098652 -7.744471 -3.2966022 -3.6853304 6.308377 17.132463 -8.729119 -7.841574 6.8425317 -12.805448 1.9538101 12.3587475 -1.8232608 -22.796944 5.4472604 -2.6224718 3.948391 16.147459 5.4795823 3.782746 -9.670166 -10.344489 3.190383 -4.463236 -3.3390977 9.313644 -7.496257 23.48913 8.392002 -5.745914 -6.7681174 0.6143556 5.8606477 10.138401 -4.7477393 -2.1243584 0.34003133 9.094193 6.1438456 -2.6498933 5.8641496 -0.4768707 -3.040005 -13.122613 -4.6484027 2.5685072 -6.1322155 -4.8216805 2.0587578 1.771906 0.8873992 5.8966403 5.1566453 2.4910133 2.9764998 -8.813207 1.9400343 4.634704 -4.211895 -0.13341296 -1.1153522 1.43892 -9.162351 4.509516 9.24373 0.23918748 -0.5594781 -0.72800076 -3.870526 6.280323 4.8341637 0.9796575 9.016713 -3.0030613 -1.2599422 1.8701913 2.023574 -0.7847941 5.338632 3.3077128 -5.998198 0.14808178 -7.474503 -4.5836797 5.5336595 -7.7425647 -7.402612 2.5445855 -3.4869652 4.306704 -5.7583313 7.608153 9.937725 3.1212757 -0.73779345 -4.741995 -0.10999635 1.9545833 -0.680641 -3.271388 -6.933094 -2.682718 -9.069063 -8.494219 -0.42834398 6.2633953 -2.5272257 3.6890142 -2.5061913 -1.6268978 -1.265102 4.4260077 7.704347 0.23833841 3.213518 0.6873262 1.4165399 4.371952 -12.64933 0.0008146465 -3.7249851 -2.5119567 -11.2121935 -4.2320943 3.3946743 -5.552022 1.0506362 7.0797505 3.3846128 4.087305 3.3875372 4.504462 -0.30223894 1.7067091 12.555851 14.0671 4.7391953 5.007853 2.2810717 4.825138 -0.78788674 -11.956895 -7.06797 -4.967272 5.54737 11.548645 -11.174749 -0.23242295 -1.6973227 12.3555565 2.9998224 1.343731 -2.3642433 14.702571 -2.1897652 2.7933269 -12.9440565 5.429295 -3.2709074 6.7148113 7.565422	Carminic acid is a tetrahydroxyanthraquinone that is that is 1,3,4,6-tetrahydroxy-9,10-anthraquinone substituted by a methyl group at position 8, a carboxy group at position 7 and a 1,5-anhydro-D-glucitol moiety at position 2 via a C-glycosidic linkage. It is a natural dye isolated from several insects such as Dactylopius coccus. It has a role as an animal metabolite and a histological dye. It is a tetrahydroxyanthraquinone, a monocarboxylic acid and a C-glycosyl compound. It is a conjugate acid of a carminate(2-).
45479374	3.119283 10.189016 -5.0695453 -18.801886 -7.9334354 -9.109775 -5.711056 12.949642 -6.7679553 18.609346 16.710619 -12.112512 14.286801 8.652758 8.5988035 -16.068188 11.239023 2.7778635 -30.28103 -10.838223 -0.2509889 -13.578674 -12.211456 -20.879768 -11.41461 -1.9756916 6.0007524 37.336304 -12.260675 -14.758981 -4.483992 0.58971757 6.707325 5.776891 23.865973 11.162468 0.21115527 12.9657545 0.2212695 -1.2001112 11.007681 -6.563867 -1.7849047 -18.291756 -21.567688 8.664921 1.4751924 3.6904807 -3.120503 9.986937 18.87942 -8.901363 19.928444 21.082064 15.0026 -8.352408 -7.919412 -6.8784575 -5.0518456 -17.32952 12.096683 -15.609395 4.566773 27.87613 -9.773152 9.123123 6.104915 -8.67979 20.531193 0.02867958 11.562725 11.0558 -28.767536 7.343994 -6.3322415 2.8497343 -16.992096 7.5221305 9.473528 -10.703122 -13.870652 -0.46318057 -7.0246058 9.214443 2.6644495 0.2311813 6.202097 -4.7371945 17.196352 -6.679054 -3.641124 7.8071513 22.885788 2.5288565 -2.0169263 -0.80972356 16.423029 -1.0161495 11.406453 -3.3243906 10.285809 0.8817706 -18.51906 -10.565445 -12.105218 9.539972 -1.2815824 -4.185772 15.016462 13.44115 -10.759771 4.9995103 -25.454247 -3.4391615 -5.0266786 -9.024856 -11.18355 6.927696 13.786661 27.186405 22.407503 4.205857 14.071553 10.369411 4.59953 -35.897972 22.49562 22.533148 -4.505936 22.252546 14.659079 -3.9780965 -22.821796 15.290768 24.237055 -6.099416 1.3528291 8.174492 43.525173 21.777237 -15.602472 0.73630935 -3.7420917 17.271767 16.31148 -54.003883 -6.605982 11.826745 -34.14817 6.1081457 -9.847449 -0.5238221 -37.54041 14.709702 8.413522 -2.4515605 16.592966 30.718504 38.66421 -15.424219 -33.430454 9.370973 -10.231452 -20.391232 7.543529 -3.5949726 7.4729214 23.069519 -17.797615 5.1996527 11.539979 25.314037 -1.1246032 7.8324113 -14.716766 -8.721511 30.426723 20.28705 -11.177176 -12.963785 -0.7881156 0.5202235 -17.907795 -2.2581093 21.645737 7.7852097 -8.941532 0.18179518 1.0393057 4.265236 2.29577 31.620802 11.534539 -10.249794 2.301629 5.803357 17.720343 1.0788808 2.6155527 10.279864 -5.5436273 0.2160354 14.081482 13.540413 -0.9120066 -4.6017866 5.541332 -8.457566 8.314168 4.4412823 -13.797438 8.864467 0.5493049 -21.096128 9.526128 -5.5307016 5.955871 -0.8153875 22.54077 -4.5822077 -3.1486125 20.52086 -16.46505 12.001591 -29.314095 11.9723215 -10.185748 6.979894 -1.4952413 6.0748262 3.0893533 7.056057 -11.25235 -13.44071 6.6136694 2.6314726 11.309752 -14.305037 -11.533966 -19.538239 -3.4189162 9.771556 0.7824121 -9.707053 -2.4953187 7.9087 -1.8744032 -1.4246582 -7.1200066 19.380531 7.958975 -2.043895 1.9140775 3.3250382 4.5890365 -5.892908 11.81152 -16.884954 -8.145588 -5.7322693 -4.871359 -24.795609 -10.49468 -0.20836717 3.5379012 14.76665 10.8693905 6.687884 10.412239 -7.7378607 -11.488098 -4.3135514 11.869916 3.7972746 3.1629128 19.721077 -2.9678695 -1.7348065 9.990308 0.32556066 -21.666567 20.340527 -17.12164 -5.205019 15.224382 -5.817284 -1.9845515 -5.360683 24.370901 16.744755 19.480145 5.8586216 12.591094 5.1550527 -0.7285647 -14.226002 3.1609988 12.043875 8.0598955 6.6336637	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate is a decaprenyl diphosphate having (Z)-stereochemistry about all but one of the double bonds. It is a conjugate acid of a (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate(3-).
131801215	1.8806057 8.357053 0.47653762 -7.60535 -0.42784938 -8.7706375 -11.428466 4.036691 -3.0691705 4.3723893 10.136519 -9.527415 -0.27097446 13.193132 4.128658 -2.751116 7.614446 0.9216881 -12.712918 10.1527195 -7.394591 -2.0653746 -7.0527897 -11.759894 -4.864783 -1.3613927 -1.4717144 12.623399 -5.7312026 -4.8180523 1.3415017 1.2208526 3.9824047 6.83711 4.6489716 3.4800897 1.8213154 6.214309 0.5588881 -2.4026005 -4.560273 3.523797 5.9958034 -3.0247931 -1.2660407 -3.2553778 9.449984 -5.733171 -1.1231912 3.456015 9.299776 -2.1844497 3.9059076 3.0960274 -1.840701 1.4957194 -4.0588665 -3.054025 -7.9360094 -1.4412193 -0.81893516 -4.1127586 -3.7849822 8.71782 -1.3269553 0.426717 -2.7629905 -1.763663 -0.92450947 4.0317597 -1.3340276 1.6278013 -2.612391 2.0081737 -3.0092738 -1.9330885 -6.290892 14.0703335 8.613372 8.577877 -1.8910954 -7.0790453 2.75019 4.1058435 0.83606094 -3.7285426 3.1380491 -0.64290357 16.730099 -7.8438516 -2.231026 -8.207661 -0.8869253 0.10973239 0.26444438 2.402263 -1.3569682 -2.2849686 -6.5853925 2.9122849 0.014944375 -6.31754 -9.002499 -3.7553158 6.42391 4.5762863 0.6975225 -7.1471744 -1.8276865 9.692126 -4.0050483 -1.2116169 -4.526218 -4.2869663 13.968188 -8.745185 1.7689917 2.8451536 5.559267 9.173477 2.7444398 0.116381966 -9.514261 -0.7235032 11.120056 -12.441345 10.647199 9.31108 -0.8023605 4.508717 5.3549314 0.7657296 -14.574558 8.258849 14.508774 6.3505473 1.0633786 -3.5023885 8.865133 7.9499865 -4.569935 1.0775585 2.7473485 5.8506846 14.2398615 -10.355798 -7.25256 9.864597 -8.170659 3.9919667 11.12701 -3.2229214 -10.644315 0.9587299 -3.915405 1.7057818 6.3178167 5.6586075 6.9891 -9.101513 -7.070135 -2.800251 -10.374008 -3.0673141 4.3128967 -7.099507 20.409225 6.9355164 -6.0614142 -1.5590721 1.726646 -1.0904136 10.425163 -2.3748577 3.7085395 -3.8196414 6.246679 3.136853 -8.694503 1.8716133 5.8539243 -0.29931843 -7.5404778 -0.49420482 6.526723 -0.32197264 -5.5522475 4.450578 -3.1574311 0.9625341 13.220427 -2.3207147 0.25728238 -3.6270335 -4.332996 -0.6154264 3.5215788 -1.1448259 1.8268372 1.0288537 4.2522144 -8.627733 2.3382008 5.087585 2.8394234 3.1622167 1.182444 -0.45719975 7.062798 7.653598 -1.5916073 5.9469376 2.4419506 2.631621 7.25783 4.928661 -2.8639839 3.1126246 -1.2029612 -1.2162551 6.1633825 -14.647432 -9.52356 -3.8322024 -11.155011 -1.3940194 8.449528 -4.3146396 2.2157884 -1.7277129 -0.0020012558 9.035263 2.840723 -4.195383 -3.1702232 2.3397963 -0.9216966 3.1529224 -1.1401713 -0.80700475 1.5862234 -9.986829 -7.7057657 0.13577405 -2.5193021 -3.8433156 6.2111177 1.7081907 -7.960587 1.6389945 3.5024178 6.4322643 9.153395 -2.2627275 -5.1579127 1.4888227 4.76167 -10.365326 -0.03647986 -9.377831 -5.3407855 -3.9764583 -8.11444 5.3944693 -8.593757 -4.0481386 -4.6667166 1.3896284 2.7324421 4.588481 1.5206795 -1.0739555 0.011117928 11.512321 18.570244 -4.6561384 1.8764771 1.6325917 -2.461309 -1.2241906 -10.012555 -10.330073 -8.430254 7.2850885 5.2247586 -5.5131316 2.8880248 -2.1308494 7.7242317 0.5493126 4.290442 -0.16170314 15.550154 -3.2023864 4.3055086 -10.085993 2.1538029 0.45006168 2.4660938 7.1674924	AZD1979 oxetane hydrolysis product is a diol resulting from hydrolysis of the oxetane ring of AZD1979. It is a diol, a N-acylazetidine, an aromatic ether, an oxadiazole and a tertiary carboxamide. It derives from an AZD1979.
3553946	-2.0267646 5.466168 0.868482 -3.419906 3.7687864 -4.442964 -7.096802 4.104718 -7.0700655 4.082753 4.919083 -3.3725545 2.1987484 2.799603 3.955414 -3.0574033 0.56642807 1.2441453 -5.5835094 2.8818965 -5.8010387 -0.66955936 -2.9316423 -7.519862 0.10040024 2.1036897 0.16116893 5.6544585 -2.5333595 -3.750339 -1.9675045 -3.393413 1.3715897 0.3938067 -1.2800808 4.3281193 3.8652687 3.0277545 -1.2568512 1.7365863 -4.5140934 -1.3120934 2.9833536 -2.170533 -4.1301637 -2.7586138 6.7604265 -2.661941 -2.2202957 3.206605 5.9329896 1.189657 3.1191697 2.1561928 -1.8911325 -3.1373723 -0.7076207 -3.0966609 -4.749397 0.48805028 -0.6106774 0.3175528 0.87973905 1.7517715 1.9666078 2.2031968 -2.8363519 -1.7164304 -1.2014074 2.3634489 -1.0480214 3.1180198 -2.3815224 2.1515284 -1.1077871 -0.9645997 -0.7535058 3.681023 2.7720613 4.96194 1.4402397 -1.9634637 1.5996544 0.23810774 -3.162564 -2.5105205 2.7232466 -2.9574184 6.9475183 0.18586552 0.2938899 -4.971939 0.94478226 0.6201323 1.126149 0.6287786 -1.8649778 -0.38326126 -5.664181 0.52887386 -1.7241657 -0.17941481 -4.3094316 -2.6950908 2.3060875 1.292955 1.7663617 -3.2673032 3.2274103 1.8698723 -2.161287 -5.394763 -5.468663 -1.5691217 5.3972836 -3.740827 4.463945 0.42530265 -0.8160143 4.869058 1.9088349 -0.14216404 -4.9183736 -0.52153885 6.824716 -7.4169087 2.4662087 4.3375363 2.2187164 1.2373444 6.8835588 -0.4238282 -4.584581 2.5170531 3.5181978 2.0847578 -3.1838396 -5.528707 2.0897617 2.343061 -2.6518178 0.6995779 1.5329423 4.7561913 8.445773 -7.3643546 -0.1683806 1.7977192 -6.4824104 3.2781513 9.194871 -5.098202 -8.755388 1.291001 -2.375865 0.44932213 4.1917152 -0.24251574 2.2420018 -5.995791 -2.1137223 -1.0729704 -3.941756 -3.7002387 6.561961 -0.82346666 7.5322137 3.0467243 -2.5902557 -3.0327547 -1.208598 -1.9370546 4.9732122 -0.83569026 3.7106817 -4.3600554 4.6234946 0.0065944046 -10.014454 -5.0121408 8.628607 -0.47966075 -3.7540207 -0.6829782 4.7073336 1.9893352 -4.219523 1.8936886 -1.4660857 0.9081203 5.353219 -0.37262717 -2.2209132 -1.7895327 -5.3023376 -0.9297871 2.0572839 1.4393867 0.60327506 -0.98283166 -0.73981154 -9.697829 2.9118986 3.539143 -0.6354621 -1.3429788 0.511128 -0.24072704 4.733094 3.4434311 -2.03406 6.4431353 2.579354 -1.1744573 3.5040438 -0.027604826 -5.446255 1.757229 0.5036791 -3.6281435 3.399141 -6.3147583 -5.377061 -1.2894125 -7.5129123 1.0033453 5.517782 -0.4265579 -0.38098586 -1.5509201 -1.281664 6.489405 1.1184376 -1.0548606 -0.8493319 -0.87074023 -1.3608702 -0.07708441 2.268739 1.407465 0.65662754 -2.8122957 -1.3979607 -0.21763778 0.71544206 -2.6577277 2.1910286 -1.2267526 -4.864008 4.6066327 2.6363928 6.4585953 4.495042 -0.85493296 -4.8077617 -2.0973833 4.4144845 -5.859125 -0.113828145 -5.169921 0.27707833 -2.2980828 -5.4574904 0.2805274 -4.3572187 -1.7124755 -1.1584249 1.6574347 2.6364505 4.106109 1.5767783 -1.415682 1.5668787 6.4086204 9.397591 -4.4037747 2.634307 3.9757936 0.11612338 0.19340372 -4.983428 -8.003262 -6.291863 4.9645877 6.832241 -1.5358509 4.8967667 0.32791907 4.8967447 -0.70362145 3.7007372 1.4272976 4.3065248 -2.375133 2.1718948 -3.5335116 1.4568816 0.23906413 1.2072322 3.113514	Benzathine(1+) is an ammonium ion derivative. It is a conjugate base of a benzathine(2+). It is a conjugate acid of a benzathine.
9548899	0.82888764 3.4343219 -0.06480144 0.07038291 -0.9335186 -2.3093674 0.7965964 2.1705496 0.18398735 1.7564075 3.3346741 -1.2887027 -0.1454911 1.6462708 0.16520375 -1.377868 1.1434375 -0.03430351 -3.7272584 2.3367856 -2.4129598 -2.4516647 -2.7431989 -0.08393577 -3.1640809 0.18557128 -0.2602527 1.85718 -0.7755023 -1.7676837 -1.2494586 -0.33037052 0.54582924 1.6268649 3.4250166 1.8295984 0.89231414 1.0171988 -0.01605969 0.028008025 -1.580722 0.40464833 -0.6334186 -1.3061256 -2.088232 1.8538823 2.2083356 -1.0566288 -1.3924472 -1.065009 3.5066872 -1.0022929 1.5154432 0.8261929 2.1581066 -0.014905959 -1.1633917 -0.8062564 -2.0412788 -0.8814295 0.9996037 -0.4042861 0.8544452 1.9817291 -0.887444 1.754841 0.79681545 0.39314857 1.6334733 -1.315853 0.69206613 1.5380628 -2.6767685 0.62672395 -0.19152711 0.21995515 -2.6929288 1.0783998 0.46181023 1.1752346 -0.59568554 -2.0110471 -0.3785852 -0.2816074 -0.8214086 -0.5868145 1.3586643 0.7337026 1.7200117 -0.2881345 -0.81031114 -0.19236124 0.9208512 -0.016847834 -1.858779 0.676052 3.119315 -1.2464839 0.9971347 -0.22137794 2.4133058 0.743333 -1.863153 -0.9725233 -1.3595629 -0.915319 0.06776456 -0.66094637 1.717146 1.8498759 -2.7895315 -0.9690893 -0.8753686 0.25960025 1.3710401 0.9179406 -0.6840898 -0.9881787 1.0832076 0.5800278 2.1177843 -0.09078789 -3.565746 -0.0649451 0.6152647 -2.8445349 2.979298 2.052008 -0.2617726 1.5276375 1.2075924 0.29862046 -2.1883378 1.4185375 2.3160884 0.12778905 3.024777 -0.8827924 2.9988058 1.3770851 0.9101197 0.48164207 -0.464681 1.6247387 2.8606906 -2.1906097 -0.5455498 3.5912926 -1.2827545 -0.14516953 2.0340388 0.38595283 -3.281818 -1.0900736 0.47829306 1.372783 1.9966756 1.9401401 1.9053156 -0.7370186 -1.0764297 1.751716 -2.3279114 -0.0068269167 1.0688846 -1.9155368 2.7569714 1.0090284 -2.6406608 -0.33147955 1.4970059 2.500311 1.1827972 -0.6251097 -0.60818493 -0.73735315 3.1578472 0.7135207 2.0658789 -0.17350446 -0.91845554 0.06783974 -1.6636086 -0.7485734 0.22993746 -0.12575176 -0.12536037 -0.16822678 0.57212925 -0.73927784 1.7067524 2.9616666 1.7877347 -0.5311569 -0.8343676 1.0897353 2.069208 -0.38144907 -1.3985168 0.0023020783 -2.537364 -0.9985928 2.3821764 2.3914564 1.553867 1.2974464 0.13446185 0.6874204 2.2211885 2.6432774 -0.10851273 0.34395456 -0.09163068 -0.2782108 -0.10380436 -0.97312844 -0.1005673 1.2887106 2.7215488 0.6037447 -1.0588642 -0.76370776 -0.8049321 1.2557253 -0.640176 -1.501098 -0.41935146 -0.43149555 -0.74479496 -0.31826678 -0.052177493 1.8086417 -0.092647105 0.59806585 -0.01466389 -0.9838001 0.9530833 -1.8169224 -0.68223524 -0.83120733 0.18855895 -0.4884699 -0.34491163 -1.0678554 1.3834043 -0.32631087 -0.8516442 0.66181535 0.01779174 0.07946229 0.5489122 0.037924312 1.2710251 0.6186323 0.6126186 0.7791573 0.02778735 -1.7847486 0.015690647 0.37736836 -0.015986778 -0.23606291 -0.3603501 -0.9092832 0.88920784 -0.6612307 1.1975449 -0.24167882 1.0595546 -0.68193793 -0.10205092 1.0500746 1.6056927 -1.4158877 1.8993528 1.281189 0.9303343 -1.6730125 0.19465078 0.24358773 0.32750306 -1.5895693 -2.8914347 0.2619161 1.6726621 -1.8039329 0.31086308 -0.6940632 0.28729564 0.64741206 1.3432643 -1.0680947 0.90441006 -1.1043662 0.2835921 -0.13337296 -1.854626 1.352948 1.3955643 0.93115085	Formyl phosphate(1-) is an acyl monophosphate(1-). It is a conjugate base of a formyl dihydrogen phosphate. It is a conjugate acid of a formyl phosphate(2-).
135564751	0.14396384 9.596457 -2.9893606 -3.5056167 -0.81145847 -8.899727 -3.2399523 5.975517 -1.0543765 3.3008196 6.331869 -10.970917 1.2235072 8.166456 -0.15335052 -7.7082825 0.93456984 1.4544934 -13.126491 6.181952 -10.3708515 -3.7043314 -5.2768335 -8.515049 -2.5568795 1.7981625 1.5029665 6.7227283 -3.633722 -8.042659 -3.579823 -6.305323 5.164081 7.0579057 5.651131 5.3943834 2.2011235 7.4047604 0.77018946 10.535292 -2.8868392 -3.5589507 -3.461491 -4.2703214 -5.4708147 0.34667295 8.235245 -4.4466085 -4.8688097 2.0567086 11.20323 1.8034854 6.1115894 9.325717 4.9294324 -2.0059297 1.3162334 -6.789353 -8.037179 -1.4933382 2.0455859 -1.7868222 2.0379221 2.5783775 -4.562192 4.8658924 0.7428234 7.461306 -1.121031 1.7330698 2.862212 1.9329039 -10.767402 -3.1216636 -4.47796 -2.4319828 -5.390765 2.5862691 10.156654 11.450893 -2.4172354 -10.467991 -2.435602 4.83878 -2.9305902 -4.795335 3.8858159 7.206383 5.458601 0.40280676 -3.9068065 -2.641013 -3.5007305 1.6628789 -5.652052 4.418672 4.92378 -2.9932942 -6.311388 0.17886154 3.0790875 -4.2635117 -12.587268 -4.7865715 2.475702 -3.5998182 4.4276524 -1.332761 2.0569189 3.2868896 -6.1942315 -3.1782072 -3.1837165 -1.8893025 11.502406 -3.8563547 7.500512 -2.2896612 2.7803357 8.567809 9.361987 -5.3336554 -12.260856 -2.9127154 5.9254603 -6.105652 12.108889 8.997686 -0.5106645 6.1330194 11.370374 1.5853369 -10.993987 3.8280182 12.568727 1.1511136 3.3408258 -5.1545286 11.555502 6.612092 -3.097705 -4.381362 1.5515372 9.152194 13.344295 -5.7243385 -2.2891731 6.942803 -8.388399 2.886088 9.433876 -2.38539 -19.770449 -1.3439296 -3.9162526 0.29542217 14.206526 1.6144178 2.4378803 -5.310938 -5.8582826 1.5321597 -8.3914795 -7.0603766 8.834804 -13.573639 14.13372 6.4481525 -5.87794 -0.53467876 -1.8429027 -1.7033787 7.7532496 -1.6673716 4.657043 -4.22397 9.468228 5.351843 -2.6429482 -6.627202 11.404174 -2.6517189 -4.656652 -3.4455519 7.7910657 -2.5840397 -9.2443 6.465293 7.460743 1.3252244 15.950238 7.2501764 -1.4405695 -0.68484306 -11.802279 2.521201 5.8672795 0.44570702 0.114042304 -2.8944688 -3.8538096 -13.653434 5.627262 8.925512 -0.30455637 1.5092762 5.941025 0.47078365 11.457041 9.5401535 -3.6378734 10.955848 4.2551556 1.9593444 9.74737 2.1317 -7.0342636 4.3019776 -0.02697011 -2.2421734 1.3164748 -15.636457 -8.382467 3.4546974 -14.489141 -5.163625 5.009882 -7.3948374 2.1199515 -4.855072 2.6525028 10.967426 -2.7013981 0.41329575 1.0355897 2.3051648 5.1943073 0.053999767 4.3573403 3.313662 8.42814 -10.590009 -10.170804 -0.31251293 2.6242137 -7.5094647 6.2729173 3.2716503 -6.3011293 2.3927522 9.190357 7.007992 3.6572988 8.669809 -6.7889194 2.1482875 8.163649 -12.361972 5.5288477 -5.5983973 2.8105874 -6.1306767 -2.5891924 4.2267685 -4.9364276 0.8755964 1.0141382 1.5680352 6.813637 1.7673615 2.9338143 4.0392036 7.670245 12.973235 15.832611 -5.7361765 9.100296 2.8782408 -4.8611417 -2.4627197 -7.580855 -11.290723 -10.310795 5.670976 11.110301 -9.507503 2.2338703 -0.68159914 4.2075567 -4.116965 12.099027 -4.3390493 14.156473 -8.131601 -1.1769816 -10.581152 -2.1080127 2.3640823 10.027638 1.9342797	Pemetrexed disodium heptahydrate is an organic sodium salt that is the heptahydrate form of pemetrexed disodium. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antimetabolite, an antineoplastic agent, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an EC 2.1.1.45 (thymidylate synthase) inhibitor and an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor. It is an organic sodium salt and a hydrate. It contains a pemetrexed disodium.
91972201	-16.148367 38.41726 18.98303 -2.9632516 3.7931015 -107.226746 13.421232 -4.7152205 66.25206 22.32575 -3.8281438 -24.525795 -55.52993 40.598877 30.447788 -13.011316 31.22981 -47.77526 -133.2915 61.67101 -33.304512 -84.72106 -59.546986 -24.296328 -51.549637 13.750673 11.079724 34.338432 10.524648 -33.93427 13.741474 -9.303856 14.594957 47.965717 95.897705 -1.7478892 -27.217304 56.70612 9.8568535 -0.4589235 -60.409786 23.050758 -12.239991 4.028796 -15.397263 -3.5338058 -6.455529 35.626064 -3.024631 115.923775 39.020313 -17.826014 55.61899 4.7479563 87.37852 3.6002243 -23.121576 54.587517 -21.668497 -8.311903 23.175617 -39.108295 3.7927668 31.574701 -33.865673 -0.25764173 24.354261 24.111324 -2.284106 -43.25567 2.053409 23.575537 -60.42505 26.623997 0.87466556 -36.67029 -96.63643 62.447598 -3.869718 16.746994 -56.9685 -37.27478 -28.05238 17.353327 31.177471 -13.911783 47.29345 11.496304 42.508446 -20.221268 -10.064633 -1.0432092 -2.525097 18.280397 -12.1107235 -26.254812 46.061707 15.782573 5.8592076 -22.110193 54.2224 -8.357716 -73.22314 -1.8619643 52.81785 25.014694 -6.917182 2.4290655 6.583705 28.318071 -41.618107 35.388313 20.710436 -9.864497 79.92375 -52.17406 -21.360846 29.182526 57.24532 41.270355 50.70609 19.495089 -59.43143 -20.761076 36.217186 -111.05127 92.07533 41.91229 -70.94984 43.89053 -1.2692887 20.178741 -69.65437 92.21565 116.56518 26.004974 27.464708 -19.864239 81.274506 76.92277 -45.000416 -2.1990404 17.010126 21.392149 117.41326 -38.541744 -41.98083 88.408165 -70.33498 10.945893 47.322517 23.896618 -50.79234 22.804188 -2.158451 30.283245 99.51178 52.741703 106.38418 -26.24267 -100.39622 7.977722 -46.05114 -0.62590975 31.702168 -13.037877 151.97865 44.470127 -61.08772 -2.09905 46.311974 63.67014 41.33751 -10.021358 -17.876554 2.6303535 66.716606 67.52478 -17.215027 -11.300432 -60.546528 12.787396 -54.3135 0.45760888 4.657706 -22.186884 13.376725 -42.42366 18.614588 -5.7370715 34.54742 29.596077 14.990659 37.12269 8.499291 35.967285 8.619437 3.96337 12.407234 13.268964 4.982106 -7.9327216 30.449987 75.96763 28.92439 -4.217157 -14.824817 4.6608233 -4.0059786 42.932186 10.874815 -17.183025 -42.666252 -23.356546 -29.745712 46.80424 -8.4865465 1.9234936 22.882061 -32.24754 -12.540709 -6.0069156 -1.5197643 49.681168 -22.368505 -52.834496 -54.299374 16.625835 26.789131 26.235744 0.4437028 14.358397 16.339373 6.59186 -13.713377 8.086584 59.443996 -5.244964 -76.636246 -35.431732 -18.102367 -6.8156495 -3.9722388 -13.397249 46.551926 13.9466505 10.860001 -40.4619 -13.019405 -16.205801 18.905764 17.919476 -35.04185 34.7544 34.945644 47.998238 0.6053669 -79.801956 -33.985836 24.048489 -41.992584 -30.68815 11.540772 -8.309023 11.716775 -20.89573 37.480495 29.983948 55.089855 -10.495892 5.7448444 -0.8916739 7.31837 4.089751 82.00442 73.04229 -10.244087 -36.420677 39.919056 36.002758 0.8975731 -17.834524 13.233904 5.317381 51.662197 -47.904236 -33.531708 -24.598223 66.86472 18.010311 24.196293 -33.806515 94.24453 -10.655355 22.630726 -80.3205 -15.406269 -23.049671 42.73493 19.539272	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-{alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is a branched amino oligosaccharide that is a tetradecasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the N-acetyl-beta-D-glucosamine residue at the reduciong end is linked (1->6) an L-fucosyl residue, and to the beta-D-mannose residue of which are linked N-acetyl-beta-D-glucosaminyl-(1->2)-[alpha-L-fucosyl-(1->3)]-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-alpha-D-mannosyl and alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units via (1->6) and (1->3) linkages respectively. It is a glucosamine oligosaccharide and an amino oligosaccharide.
442454	-2.179663 11.537281 0.74957055 -1.9532162 0.6727054 -22.505234 -3.7707312 0.60984606 7.603289 4.3078356 4.0875497 -8.207519 -8.381636 15.324694 8.46218 -1.8767729 8.859361 -5.613403 -27.463602 12.995813 -7.575671 -15.364407 -8.886319 -7.543144 -7.459339 2.4614122 0.48431045 11.540465 0.67323196 -6.3814745 1.3951262 -1.5613978 5.6969028 9.816199 14.507679 1.6687723 -1.7282757 9.030203 -0.18449777 -3.1173337 -11.517503 5.4470873 -0.08620304 -4.083791 -1.1163273 -4.5938935 5.696446 0.49506798 0.59494686 19.433193 10.621494 -2.7249482 10.564143 1.7066344 9.83945 2.719966 -8.238914 3.684404 -6.5338993 -1.0284493 1.9319534 -5.6942635 -3.1588044 6.2591066 -4.5826154 -1.0714359 2.9674397 6.0295544 -2.2542536 -3.9302185 1.5117433 4.7950053 -7.731558 4.50891 0.6456551 -8.330006 -18.257893 17.185247 4.7921124 7.710289 -4.69285 -8.514734 -2.3381696 1.914 2.9065871 -3.5343 6.5351067 -3.6901968 12.846167 -6.3471084 -1.8712705 -6.519968 -1.9559444 2.246045 -0.5458416 -2.1901755 6.1538444 3.6398814 -3.5269418 -3.4862888 6.120242 -8.154452 -15.704055 -1.4829233 13.047298 6.3417354 -1.2286787 -3.6130893 2.5304558 2.6968038 -7.9190135 1.7739022 1.3745558 -3.4916706 18.034355 -11.817181 -1.5832381 2.4066057 10.104115 10.725308 10.279928 2.5466392 -12.840935 -4.531789 12.475811 -22.406637 16.74488 9.23016 -12.88292 7.500356 2.0267255 3.0647578 -15.537128 12.156983 25.353725 9.102678 3.2866569 -6.238378 10.563885 17.506788 -8.847697 -0.6725935 2.2699263 6.8809595 24.15218 -8.90063 -7.9661193 11.737534 -15.42972 3.6017396 15.336533 -1.1158205 -19.004131 4.985536 -2.9588127 4.787404 18.050589 6.00508 13.13049 -11.979238 -15.223103 2.3711622 -7.7620134 -2.8984988 8.954312 -3.235469 30.821512 9.29037 -10.181862 -5.9051185 4.3165364 8.990255 11.000786 -3.6472034 -0.7166679 -1.7396848 10.338814 8.9001465 -5.474715 3.0318441 -4.8785033 1.2991732 -15.669241 -3.2039285 3.374124 -4.5285106 -2.489673 -4.220117 1.2083585 -0.8017936 7.9685907 2.2190993 2.6871107 5.0193725 -5.088606 3.5191116 5.7846465 -0.8660695 0.2648322 1.4189945 3.7363536 -9.103802 6.511704 13.841506 5.215095 0.38169855 -4.339721 -1.6987551 3.9379427 7.6700897 1.1509664 3.310281 -5.9401455 -4.9112587 -0.5056293 7.394564 -1.1751797 2.9824023 1.7761269 -8.142211 1.7235826 -10.311666 -3.9857228 4.7809725 -7.5556426 -9.781032 -2.3613772 -0.76748246 5.7868934 -0.47410938 4.2565775 8.819415 7.3835497 0.2991709 -6.08368 -0.7835014 5.629614 -0.13543677 -9.829915 -8.246409 -3.7986703 -8.333531 -7.199618 -0.78730595 6.904139 0.009555068 3.6669252 -5.703313 -3.9629517 -2.437677 4.52318 9.745765 -2.667407 4.9986935 2.3001416 7.476931 3.999259 -16.055296 -4.8210907 -0.816314 -8.743969 -7.328484 -3.2224977 1.9946605 -6.087653 -3.363561 4.441493 3.397957 7.4710517 3.531455 3.8170447 -3.0679526 1.3187429 8.902632 19.51296 8.224426 2.785541 -0.6188708 5.669457 3.7060313 -9.087959 -9.814483 -3.8190377 7.1908984 11.454058 -11.050964 -3.0924764 -5.265759 17.140162 3.9276853 1.590699 -3.5362186 20.25051 -2.2591143 4.8662376 -15.4154 1.3894812 -5.867531 6.4090023 7.853273	Pinocembrin 7-rhamnosylglucoside is a flavanone glycoside that is pinocembrin attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a flavanone glycoside, a monohydroxyflavanone, a neohesperidoside, a disaccharide derivative and a (2S)-flavan-4-one. It derives from a pinocembrin.
181817	0.35648617 5.5846877 -2.716376 -3.1948178 -1.0350697 -6.9607763 -5.5919237 3.1039407 -3.7729287 2.392515 3.080053 -4.2581716 -0.082309216 3.8008623 1.3027245 -1.4159284 4.093299 1.5993973 -4.717009 4.369261 -4.2234297 -0.19443855 -1.9239632 -6.349445 0.52975345 -1.5671972 -0.24128217 6.326343 -3.0450864 -3.5425725 -1.9754566 -0.5523637 2.4773974 3.4319324 -0.01704726 3.686385 3.0642343 1.9482745 -0.3388179 2.367803 -4.246425 3.215929 4.0198264 -1.7719251 -2.7112982 -1.262229 5.4533253 -3.0876353 -2.2749085 1.0200852 6.1146517 0.056873105 1.8549892 2.3428369 -1.9512216 -0.26101404 -2.82887 -3.6723995 -4.1683745 -0.10014796 1.8843857 -0.7768947 -0.76974994 2.5988708 -2.8591058 2.8997428 -1.4261061 0.34776133 -0.005980149 2.6140642 0.30254596 3.6309574 -2.4818895 -0.48909646 -1.4156615 -2.9999201 -3.0817149 4.571121 4.9598517 5.9962597 0.69516224 -5.070188 1.0963073 2.0284867 -0.3033559 -3.9287713 1.2405479 -1.244734 5.7815585 -1.8386104 -1.3160098 -4.5039706 -1.1337053 3.0684712 -1.1737074 2.1016486 -1.2194428 -1.3901948 -6.4484715 -0.75376266 -1.6261512 -4.244311 -5.353581 -2.2391691 2.8495731 0.6319091 -1.5660939 -4.664398 -0.69760907 2.887326 -0.30409425 -3.1930134 -2.657797 -1.4860153 5.6061983 -4.789669 3.4884875 2.5811229 1.4658561 4.500566 -0.33622524 -1.6554873 -4.0356145 -1.0220629 6.1729307 -4.8110714 5.672764 4.8643794 0.6058944 1.5702146 4.804349 1.0394847 -8.514938 3.3123226 6.307672 2.5835257 -0.7544235 -2.714099 2.5615354 4.2929025 -1.6808213 -0.54986644 0.73801523 3.4877636 7.541954 -4.8129306 -2.537851 3.7545457 -3.9725387 2.6026294 6.363508 -4.1297183 -7.639917 0.6159825 -0.44792855 -0.5329334 3.8904333 0.22742593 2.3699815 -5.5504575 -3.7386155 -1.4884076 -4.860011 -2.0644577 0.8965761 -4.944609 10.535187 3.2145755 -3.8858564 -3.3395548 -1.2847936 -2.3543293 6.3197923 0.024283305 2.4403434 -2.5131001 3.100325 2.326982 -4.6680408 0.61073935 6.8984313 0.0059197396 -4.968866 -0.44861007 3.3484707 -0.3865716 -5.4324546 2.140339 -1.6207397 1.1584384 8.128846 -1.6681216 1.4762332 -2.375439 -5.443082 -0.6897484 4.1134057 0.14981562 -0.50593144 0.11250611 0.25708273 -6.590604 1.0665877 3.3641603 0.7084177 2.4988263 3.5102346 -1.4204557 4.826624 4.798021 0.5563433 5.064879 1.5377772 1.4733791 6.1020336 1.1776549 -2.5548353 -0.9255597 -0.59105223 -1.7751591 3.5164423 -5.7127686 -6.2427745 -2.7943397 -5.79558 -0.3817259 3.4364104 -1.3315703 -0.16513288 -1.3183067 1.0817374 5.527042 1.2634709 -1.3919785 -0.83977056 1.3882921 -1.8849764 0.568455 0.6911652 -0.9940983 -0.1397148 -4.784417 -4.938459 1.2701302 -3.36221 -4.080342 3.0784545 2.3241718 -5.0398917 1.4442338 4.9679236 5.4952574 3.0005255 -1.1243687 -3.9028788 1.9297783 4.3504066 -3.7457385 0.9393928 -5.666 -2.2652922 -2.3963294 -5.0548697 2.1185243 -6.582997 -1.624474 -1.6988511 0.48767248 1.648299 2.8784556 0.7165216 -0.6741194 2.066744 7.0245137 7.596218 -4.212069 0.30552104 1.9980823 -3.5307524 -1.2299154 -7.14865 -4.4015827 -2.9367268 3.47039 0.9611588 -3.6915677 2.4500906 -0.652522 3.3117373 -1.3074573 3.1811152 -0.9254696 6.5688415 -2.5550253 0.67943203 -5.0607147 1.5760611 -0.53871286 1.9267685 4.7292185	(S)-ketorolac is a 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid that has S configuration. While (S)-ketorolac is a COX1 and COX2 inhibitor, both enantiomers exhibit analgesic effects. Racemic ketorolac, known simply as ketorolac, is used (mainly as the tromethamine salt) as a potent analgesic for the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has a role as an analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor and a non-steroidal anti-inflammatory drug. It is an enantiomer of a (R)-ketorolac.
441	-0.6278934 1.5378131 -0.6065462 -1.3337176 -1.1019515 -2.4754465 -0.18476972 0.5414187 -0.889728 0.4077019 0.38924757 -2.671659 -0.3938809 0.37510544 -0.25268698 -0.2789777 0.23463492 -0.8376154 -3.650661 1.49464 -1.8118764 -2.523177 -0.108371094 -2.210332 -0.9865139 -0.20169488 0.5867719 2.3146868 -0.9430624 -2.1078062 0.16183132 -1.266514 -0.71498394 2.164413 1.6231879 2.144108 -0.93863714 2.124411 -0.5934587 1.9453899 -1.3444219 0.41808578 -0.45241636 -0.60190475 -2.3706894 -0.051144578 0.42671204 0.5601033 0.13813692 2.3606777 1.636486 1.007835 0.9183296 1.2663949 0.55615044 0.1446023 1.1860332 0.49015522 0.17898512 -1.6001456 0.2366627 -2.761764 1.8568608 2.5948172 -1.1428183 0.26550514 1.953125 0.61325574 0.09685544 0.08335808 0.79210913 1.8523759 -2.065473 0.26028123 -0.90052664 -0.8047892 -1.272324 1.1253514 0.6623122 1.651399 -1.6140105 -0.95435613 -0.6199531 1.7710102 1.2136977 -2.2721908 -0.1116247 0.8375058 2.5010316 -0.52130365 -0.9443454 -0.16268238 0.04915677 0.8998965 -0.0578574 1.4874494 -0.12088062 -0.06905419 -0.7549031 -0.085803814 1.0731312 -0.79570377 -1.5672723 -1.6761547 -0.39287138 -0.29329643 -1.8705387 1.0118871 -0.7590024 0.8671417 -1.2145665 -1.271523 -2.00767 -0.41258186 -0.06928347 -0.59960264 0.044036508 1.8527074 0.21763134 1.4946463 0.409826 0.68782073 -1.4099879 -0.30281863 -0.17905238 -1.2815622 2.2828586 2.6292343 -1.5264432 0.11838159 2.1537397 0.0058902204 -2.080739 0.65307325 1.5300055 -0.70610297 -0.6590401 0.6185358 4.360105 0.28063732 -1.4251578 -0.29986 -1.2289044 1.5214329 2.6130602 -3.4775412 -0.9153742 1.3078395 -0.96417105 0.5682301 0.14036486 -0.98072445 -3.2502277 1.3010255 0.25996792 0.32953492 2.1318042 2.0389712 2.257606 -0.8537338 -2.5024638 0.49360353 -0.2438159 -1.7774441 0.13804302 -1.1802934 3.208758 1.0522376 -0.66962016 0.59906447 -0.15380257 2.1942897 1.2234778 0.44274515 -0.87883794 0.070447214 3.0275378 2.2166362 -1.745759 -2.4102356 0.5685338 -1.0627681 -2.2130196 0.6570648 1.6902344 0.88827014 -1.7323251 0.72035354 1.2601542 1.8641121 2.256781 2.5722895 0.5416844 -0.8039911 0.07115332 0.32756257 1.8590168 1.0762064 0.9196844 -0.43732622 -1.3497691 0.38455164 0.5904875 1.7817372 -0.21029708 -0.48701578 0.8625261 -0.13483752 1.2928429 0.87994516 1.1285783 0.078589246 -0.08518458 -0.5096059 0.93672025 -0.07893609 -1.5383652 -0.48212513 1.5939022 -0.3887167 -0.72251517 1.3546596 -0.8063367 2.057277 -2.9407377 0.21823838 -0.89656955 1.8853056 -1.4784155 1.1097734 0.9835977 1.1288395 -1.1411681 -0.9685271 1.1435581 -0.33734217 1.3034606 0.124972306 -1.4962184 -1.0644487 -0.4916706 0.8603433 0.42071232 0.017304957 1.8574175 -0.7816829 -0.78371084 -0.18136112 -1.6635311 -0.5280702 2.3157108 0.59845215 -1.029852 0.98416984 -0.405528 -0.6861418 2.0831378 -0.652192 -0.17983204 0.31873566 0.6539363 -1.770315 -0.20481452 -0.37419492 0.041923255 1.2601929 1.5881268 -0.85369885 1.2816387 -1.1195533 -0.019320935 -0.32407504 0.24625945 1.0810412 2.1061542 1.0091176 -0.5688915 -0.71370256 -0.54350436 -1.0423008 -2.0586927 0.68760484 0.84139717 0.6750594 1.7723176 -0.2997431 -0.28724208 0.30241203 1.4911327 -0.17310895 2.487531 -0.52135974 2.2342978 -2.4297047 -0.89388037 -3.3347328 -0.5920828 -0.03766375 1.5406244 1.3744116	3-hydroxybutyric acid is a straight-chain 3-hydroxy monocarboxylic acid comprising a butyric acid core with a single hydroxy substituent in the 3- position; a ketone body whose levels are raised during ketosis, used as an energy source by the brain during fasting in humans. Also used to synthesise biodegradable plastics. It has a role as a human metabolite. It is a 3-hydroxy monocarboxylic acid, a hydroxybutyric acid and an (omega-1)-hydroxy fatty acid. It derives from a butyric acid. It is a conjugate acid of a 3-hydroxybutyrate.
49859706	5.781216 20.853395 3.6648972 -9.342263 7.138165 -26.288475 -2.749143 17.262177 4.054805 13.480342 15.38122 -18.512455 -1.392669 8.080987 4.572638 -9.455141 5.9819 0.28837323 -35.901756 13.762281 -22.285648 -18.682384 -19.623375 -21.29646 -17.121601 9.84589 4.4099755 21.496332 -9.475546 -15.462128 0.8701436 -1.9230202 2.923642 18.453465 22.038021 9.963069 1.1331125 23.766012 -1.7755076 5.979848 -12.899367 -2.890732 -5.577877 -9.072552 -24.308222 -1.1583672 6.348319 1.8515809 -1.8546932 13.39186 22.49692 0.723531 14.080934 13.451769 19.885727 -8.178962 3.8240268 -1.5719346 -7.9234247 -14.9220085 2.922967 -17.443804 12.731694 22.383615 -3.1837564 -0.67104626 5.9940786 2.3149087 6.0642524 2.8732934 -0.034030057 8.248573 -23.454748 11.302349 -1.8124738 2.3385918 -18.408157 11.888393 6.231411 7.877312 -11.204963 -9.235605 -1.2604663 12.072662 3.0987067 -3.3886287 14.034008 7.533519 21.84714 -12.993614 -4.391716 0.854926 9.560598 3.0573583 -5.7684927 -0.28915986 14.277398 -1.8820785 7.3561463 7.015073 12.1658745 10.80489 -13.630928 -1.8777256 -4.259157 -0.21972634 1.4643991 1.1607282 8.599319 25.520073 -19.570742 -2.2989006 -15.612114 -3.023295 13.572776 -3.7644806 -2.6642454 3.7487266 14.857403 18.146528 21.200512 1.6184598 -28.229435 0.3560716 11.547574 -27.294214 31.321783 19.485786 -3.4062505 22.029366 19.145187 -2.7423322 -19.662949 20.631163 28.610275 -1.4384714 9.434612 2.4645815 33.048916 15.407616 -5.346849 -4.9961157 4.3972387 18.917963 31.390265 -29.619556 -9.668786 30.06048 -27.667685 4.406084 17.226685 -0.7888715 -27.000807 6.5372066 -9.863696 6.378414 21.579865 25.046877 29.54261 -12.295662 -17.459677 1.9687973 -24.694057 -13.462072 10.819448 -10.22867 32.442833 15.662398 -17.0242 0.10531464 7.5693445 15.664379 11.271431 -5.863796 -0.09583098 -8.162796 29.445757 11.992918 -9.282781 -11.023515 2.8870592 -2.2138999 -8.130461 -0.77544045 18.958967 4.3441224 -2.8644686 -3.2020617 4.905045 3.6929052 16.994072 17.013926 1.7256874 -6.2745705 -5.1614857 7.508345 2.7612898 0.3630765 -0.046204448 -1.2041934 -10.858549 -10.462437 13.894685 18.042416 3.247264 -0.6790216 3.3628383 -3.4566414 12.014019 13.058408 3.254779 3.4306607 1.3487265 -0.6304126 0.7410927 11.822229 -9.234721 8.585577 16.19902 -2.8592408 -5.4107294 -7.132386 -10.321714 9.761111 -24.57615 -9.155303 -7.825827 2.670397 -2.2187493 2.3449862 -0.21532491 13.504908 -10.65332 -7.3578205 0.22162978 1.8620764 22.196291 -3.3646934 -4.7633033 -4.382109 4.221718 -0.38109362 0.38249275 -6.103482 13.605513 -0.48410892 2.1692169 -10.335808 -5.8567796 1.1743084 16.791882 7.221412 4.4488163 2.2674015 -2.4405923 6.820699 6.549394 -23.236181 -8.483622 -3.603179 -2.7523246 -11.518853 -5.024777 -3.3675356 8.946071 -3.3230407 9.059064 -0.327571 11.681004 -7.959097 -2.5178394 3.1616216 12.711819 -1.2173096 22.678963 10.303464 -4.5661016 -14.135879 2.682104 -0.4489186 -1.93975 -6.523715 -9.44507 -0.09182124 16.395584 -8.411911 -0.37265384 -6.066259 12.166413 -2.7510784 18.099463 -2.921311 17.553814 -6.792098 2.8490117 -21.535486 -0.03695292 7.8881087 8.25308 9.683102	Isopentadecanoyl-CoA is a methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isopentadecanoic acid. It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an isopentadecanoic acid. It is a conjugate acid of an isopentadecanoyl-CoA(4-).
46878393	0.9451251 7.6873617 1.0379666 -0.50252444 -0.9579944 -11.896491 -0.15812694 6.0430326 7.6802425 1.5880742 3.5723753 -5.6014624 -3.3832824 7.8091545 0.55495596 -4.2227693 2.7224193 -1.0218449 -14.083414 6.717474 -7.3936143 -8.962696 -7.8526173 -4.896435 -5.7832975 -0.17624699 0.04166288 4.742379 -2.0186896 -6.529362 -2.0315237 -2.704312 3.9305925 6.103205 9.28438 3.2091122 0.8840072 5.1215262 -0.4097452 0.7850784 -5.7308264 3.019018 -0.2388665 -2.9202943 -4.124624 2.2451067 3.3754191 0.65361285 -1.5148553 3.5524037 10.216567 -2.7476854 4.945314 4.970908 6.4667883 -2.827997 -2.254021 -3.1148908 -5.627221 -1.1677053 2.0893779 -2.051101 0.24190688 3.0583277 -2.853765 2.1238377 2.6370654 3.459807 1.7621014 -2.640651 2.5963843 3.1190288 -5.8231883 0.31733054 -2.341564 -2.2086031 -8.916871 5.394629 2.4802833 3.7742996 -2.399645 -8.772936 -0.4436028 0.730248 -0.7311249 -1.6233956 5.5570245 4.578437 4.321438 -3.2746775 -2.5159175 -0.7070431 0.9588463 1.2500178 -3.96342 1.0767418 6.7797585 -0.79490304 -0.39011267 -1.3746463 3.0401866 0.0992803 -9.2114935 -1.5888025 2.4412909 -1.0796432 2.1574326 -2.5594237 1.5651959 5.249501 -5.482683 -2.0128834 -0.58673847 -1.140566 10.588451 -2.3462796 0.11474185 -2.1618755 7.723233 5.1386003 8.453455 -2.4967608 -12.681357 -3.0731347 5.346489 -9.62666 12.487651 6.7469945 -1.4442569 6.5435095 3.8304276 2.0110233 -9.615374 7.8022943 14.566068 3.446622 7.3794565 -1.0132481 9.6965685 9.255217 0.45669222 -2.7972794 1.0631142 5.1818647 13.80931 -3.3307576 -2.0997999 11.131644 -5.7406383 0.555389 6.9340663 2.120481 -13.141982 -2.7981222 0.48475528 2.3607042 10.256483 4.45773 7.1317563 -3.8826742 -7.3725433 1.8202981 -9.122902 -2.5554264 3.6293437 -8.213236 15.255287 3.5492616 -8.706226 -1.0909433 3.7232053 3.908682 7.0728946 -4.0209694 0.3540349 -1.8521992 7.8136306 5.361882 4.905145 2.4398317 -1.685746 0.6501658 -5.680706 -1.3386337 1.9415513 -5.2704196 -0.57944596 -1.3066391 1.868994 -1.8194953 7.3596916 4.3454313 1.7931973 1.9371443 -5.054392 3.5384138 2.9263923 -2.1054688 -3.8274732 -1.1753852 -4.0714574 -4.8313556 4.2862163 8.219231 3.3504272 3.528779 1.7883551 -2.2667031 4.72667 6.1621585 1.4143096 0.3904897 -2.6366615 1.9285815 0.55591714 2.0136173 -0.8979984 1.994414 3.2905715 -2.03449 -1.451905 -6.545782 -4.6245666 2.5095148 -5.23715 -6.7161183 -1.3594525 -3.3395693 0.40697235 -3.9644756 -0.19404766 4.9357123 0.9632302 1.6038991 -2.3907514 -1.9027482 7.254257 -1.9824035 -2.231908 -1.8119059 2.280039 -5.482869 -4.580407 -1.7883626 5.8563533 -1.293178 3.3345704 0.14842257 -1.1281303 -1.0434246 6.46874 3.2598176 0.5243899 1.6287788 0.06182788 5.407323 1.2243241 -9.414225 -2.0211396 -1.5530628 -1.3845271 -2.6740165 -1.2859983 0.82521975 -2.1904035 -1.7792705 0.68745697 1.4317465 3.333637 -0.6523475 2.6420891 1.914631 4.6306334 2.3655186 9.896386 5.0476575 3.8098807 -4.9342346 0.10722454 1.5962867 -0.48257318 -5.8008885 -4.6989 0.20830573 5.337281 -6.3752437 -1.7339702 -3.983107 4.9229236 0.4475997 4.0712485 -1.3774633 10.116048 -4.01006 2.5571249 -6.084969 -2.6673758 -0.076795526 3.740168 4.2202115	Orotidine 5'-phosphate(3-) is trianion of orotidine 5'-phosphate arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an orotidine 5'-phosphate.
444031	1.9424695 9.24096 -2.0334322 -4.221851 0.80133414 -7.8571067 -12.513644 5.2846885 -8.51027 6.0410104 7.112551 -7.2915244 0.3677242 9.990051 3.1281917 -2.705868 7.5310235 2.262965 -9.41462 7.207025 -8.712503 -0.17145178 -4.4171715 -10.488567 -1.3979768 -0.5799368 -1.8772727 13.308866 -3.8595223 -5.6049743 -1.0904766 -1.001065 3.888776 5.024477 1.1109256 3.313064 6.242836 4.1837234 -2.4049623 -0.67329055 -8.207503 1.6777055 8.860115 -3.2934728 -5.261116 -5.0575204 11.050944 -7.044261 -2.4072745 1.6320138 8.687325 0.2609285 4.611721 0.54260486 -5.3931875 0.909841 -3.4977565 -5.5368595 -7.132239 -0.50742674 1.5750198 -2.0771546 -1.4302077 5.9991674 0.120895565 4.214595 -2.6517286 -1.0004271 -0.2874994 2.5957253 -1.1134338 4.4008517 -2.491855 1.2311976 -0.6447701 -2.5274575 -2.1539516 11.459113 8.504053 8.681126 0.7319852 -4.846866 2.7093341 3.4254332 -0.8198554 -6.060471 5.0366626 -4.918155 14.255811 -3.1629808 -0.9343144 -9.028724 -3.1954136 0.9648868 -1.6381903 3.1057172 -4.3259454 -1.2533438 -9.446343 1.4481369 -1.8734913 -5.469743 -6.8099046 -4.0057993 5.219342 3.2831833 0.23108426 -5.683179 1.4627686 5.204984 -3.243407 -4.9824324 -5.019275 -2.3696184 11.278997 -7.442856 4.4206557 2.191113 3.0053573 8.149884 -0.02257641 -0.2030224 -7.224995 0.027658444 10.166542 -11.407196 7.15071 9.726428 2.4851232 3.499066 8.190356 -0.39771 -12.94124 4.502342 8.990914 5.4357066 -1.9292061 -4.176624 1.714092 4.8143373 -3.8971426 0.9940081 3.6751244 6.8656354 11.433281 -7.7774687 -4.5183997 5.0344768 -9.560341 3.9081159 10.940888 -9.001408 -11.156948 2.1819108 -3.2067075 0.3912757 3.5097744 0.46015814 3.2001438 -8.581322 -3.1331034 -2.124776 -8.301217 -5.461106 2.3173604 -4.7703176 15.193372 5.3502784 -2.7046058 -5.6399503 -3.3303804 -1.3757299 8.881955 -1.4240927 5.056232 -6.3601837 3.7936716 1.4446498 -11.263436 -0.6191561 11.352553 0.43356895 -7.413845 -1.2757822 6.861691 1.9916674 -7.2508245 3.6000159 -2.9232576 2.0497155 13.03151 -2.8355334 0.6777055 -4.4760427 -7.331972 -0.95283514 4.7479587 0.2363117 0.37570292 1.4499447 2.7496667 -11.951419 2.9247437 3.728649 2.4760683 2.6362936 1.9395814 -2.8931699 6.265909 6.4066153 0.49099052 7.706301 2.022428 0.5450297 7.7490935 1.9641207 -3.9730804 0.7351467 -2.465512 -2.483264 8.495671 -12.915523 -9.437115 -6.8299856 -10.439712 -1.0448209 5.980073 -3.8568609 0.078883 -2.0307646 1.4449747 9.074386 5.2659945 -1.1885424 -1.977544 2.3854048 -1.6974108 2.7785578 1.651263 -1.8906897 0.6100382 -10.159725 -7.8347006 1.1923025 -3.6507483 -4.686353 5.521417 1.4921464 -9.365271 2.2543538 5.213596 10.332726 9.289005 -0.1102016 -7.279997 2.7712348 7.079999 -8.089181 -0.62391794 -9.784423 -4.1685715 -1.4665319 -8.731126 2.8499246 -9.880144 -4.30158 -4.550023 0.277824 2.9411998 7.956021 -0.35322747 -3.0520496 0.77284503 10.622231 15.296516 -8.746064 0.6078786 5.11743 -5.5319657 -3.2403746 -13.176504 -11.429262 -9.349166 6.6825657 4.52933 -5.58615 3.741687 -3.0528607 6.3717113 -0.37174293 2.3059216 1.2670772 10.8872385 -3.8858855 3.5838556 -8.92218 2.4010537 -0.0011594184 -0.18384533 7.644654	Darifenacin is 2-[(3S)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a 2,3-dihydro-1-benzofuran-5-yl group. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a member of 1-benzofurans, a member of pyrrolidines and a monocarboxylic acid amide.
3445	0.819328 2.6657875 -2.5355656 0.41991016 -1.6459605 -3.887198 -3.3955278 1.1819161 0.5656456 3.3321037 -0.79002607 -1.9278847 -0.18282093 2.2686036 1.7801957 -0.23028511 1.688141 -0.6724039 -3.7370589 3.74183 -2.5761597 -4.1285534 -2.5371706 -2.3973808 -0.922826 0.8338377 -0.8185387 2.593302 -1.1601083 -2.7492774 -0.65804964 -0.9220517 1.7873737 3.0945718 2.6778607 1.0902512 -0.35643175 2.001243 -0.09163417 1.5519873 -2.0679176 2.5515723 3.3847458 -0.46965644 -0.38572174 -1.1182619 1.2367365 -1.5002037 -2.241777 2.0242248 3.411761 -1.9567771 1.8743998 0.3514821 1.5060501 1.2326453 -0.9243232 -0.82365906 -0.83108884 -0.73469526 1.370915 -2.4364552 -1.0062295 2.4686778 -2.3681946 0.7382207 -0.23272556 3.51152 -1.2644743 0.18588582 1.6448678 3.287023 -3.2022717 -1.5102355 -0.26121753 -1.8613946 -1.8490598 2.2974472 1.4493775 3.519485 -1.5446305 -1.7800157 0.7303651 2.143629 1.2821431 -2.475771 -0.22943056 -0.61412394 3.0500453 -1.743972 -0.15712902 -0.51827914 0.11468379 1.71259 -1.1231678 -0.08445527 -0.6240343 -1.6169815 -3.0810559 -1.0801991 0.25889903 -1.9638543 -3.3882487 -0.37626323 3.3999872 -0.9427601 0.42967188 -1.8446221 -1.3278131 0.6932584 -0.21880749 -0.4507313 -1.2060579 0.2578551 3.366671 -1.2048795 2.1194239 0.5774739 2.4686983 2.1377008 1.1504538 -0.9888678 -2.469829 -0.89263827 1.6985543 -2.537976 4.468469 1.734871 -2.086558 1.2468603 3.6436415 2.0694897 -3.3547854 1.8171906 4.83102 1.5045608 0.4952387 0.76403713 2.45682 3.201118 0.27932236 -0.5185772 -0.8707093 1.3574072 3.2514584 -2.311412 -1.953431 2.2356322 -1.682914 1.5455846 2.1887763 -2.0891235 -3.1496158 0.4187511 -0.2796362 1.2259554 4.024368 1.1878914 0.74444044 -1.4759434 -2.7373102 -0.7283634 -1.5872052 -0.17396145 0.84875613 -3.0509224 4.503556 1.4864444 -2.9754925 -1.0298898 -0.06800821 0.30020013 2.3261585 0.1937413 1.5088524 0.0658173 0.9908766 1.8558714 0.0895026 0.65279377 1.6274427 -0.45612207 -2.563419 -1.9298334 2.0073872 -1.1665457 -3.5983503 -0.07522208 0.25920334 0.7233477 2.880018 0.67345935 0.76255596 0.51560473 -2.0886314 0.72793967 2.3260667 -0.25519472 0.8277722 0.35181186 -1.2525342 -3.7154427 1.425969 3.1410165 0.6009921 0.5650774 2.0740309 -2.1418931 2.085319 2.2329364 0.1646104 2.2458324 0.032545798 -0.4107155 1.6827645 0.6802312 -1.8169242 -0.30658063 1.3445365 -2.6987295 0.61948836 -1.434724 -1.8195088 1.1511248 -2.8662758 -1.8875073 -1.7722149 -0.18941048 -0.2839638 -0.3517602 1.3866576 3.3089337 0.9749835 -1.5870563 -0.16747114 0.97883266 1.8172144 -0.10902056 -0.72870773 -1.6870753 -1.193262 -1.988419 -2.1480243 1.3431565 -1.496822 -2.8526673 0.41442758 -0.23388752 -1.9078343 -2.7578094 1.7040738 1.2879784 0.18342876 1.3522456 1.2787274 1.7182028 2.5918317 -3.1307929 1.1611001 -0.7944328 -2.4207299 -0.8392265 -3.0388527 -0.8003835 -2.4570565 -1.8051645 1.9128567 -0.12078671 -0.07994324 0.67356306 -0.29234162 1.4181775 0.18619278 2.1111312 1.5409958 -2.158585 0.8075064 0.36496007 -0.80013657 -0.54301345 -1.6790661 -1.0942233 0.78269553 1.0244079 1.2212046 -3.3501937 -0.88545626 0.79114395 0.29362565 0.6199382 0.25961745 -1.797529 2.8043985 -0.6859869 -0.49797016 -3.5748565 2.0809245 -1.1319816 -0.15464863 2.4470024	5-aminocyclohexa-1,3-diene-1-carboxylic acid is an alpha,beta-unsaturated monocarboxylic acid that is cyclohexa-1,3-diene-1-carboxylic acid carrying an amino group at position 5. It is a gamma-amino acid and an alpha,beta-unsaturated monocarboxylic acid.
71296162	4.7267995 7.8548193 2.863354 -5.919833 1.4260856 -6.9185762 -2.9220655 6.963581 -2.736517 3.992231 7.340819 -6.6889877 -0.12130732 -2.6038196 -1.7367139 -4.7208433 -1.0768698 4.4437013 -9.756584 0.63520694 -7.241937 -4.9631605 -1.8412576 -10.135684 -4.8757195 5.382329 0.1858674 6.7468605 -6.1866317 -5.986321 -0.16264006 -4.8085613 -2.027467 5.490488 7.1356077 5.483328 -2.8920064 12.441598 -2.4069233 5.295207 -4.4615574 -5.3223186 -1.6053263 -4.2803693 -8.869398 1.2164583 -0.33823156 2.6687422 -1.6234167 4.548619 9.373002 2.5489147 6.0253 5.2106113 6.305175 -6.176914 1.9895337 -1.7445933 -2.469541 -3.6368065 -0.20973939 -10.203664 2.4292254 11.01526 5.361522 0.9649425 1.4432063 -2.418172 4.9211097 -0.8245039 -0.14382945 0.41783246 -6.231806 4.9155374 -2.6302977 0.61323386 -4.1742473 5.360005 1.772971 2.3868082 -5.587473 -3.4620302 -0.1562906 4.058227 1.3459841 -0.9303929 6.116746 5.6426463 11.77024 -4.6299467 1.2203587 4.742916 4.36043 -1.697504 -1.1321977 0.9050644 5.158477 -1.235104 6.088277 5.6128926 6.5452538 4.42357 -5.1727724 -1.8542053 -9.042141 2.0400012 1.0581259 -0.23451985 3.5070095 8.702229 -5.0971446 1.8774911 -7.154779 -0.6577384 3.9780982 1.1864069 -2.4950147 1.5042385 6.2325835 6.4308877 11.505858 2.2808034 -10.18058 -0.9146237 4.045884 -12.934053 8.164331 10.862141 1.805521 7.081723 9.854058 -4.473353 -5.163465 5.2586265 8.331987 -1.0402663 5.4005446 2.558861 13.107407 0.7607622 -5.1294894 -0.042437315 -1.6088663 5.036134 11.835447 -14.333839 -2.5295486 11.702337 -7.3400106 2.267706 4.565454 1.448381 -8.163314 0.56107146 -3.6649525 4.282436 7.309946 11.444952 13.748193 -1.2900667 -9.784085 2.6413379 -6.6834292 -6.9200196 7.194574 -1.3366927 7.941464 7.009385 -7.607741 6.4759502 5.8106523 9.577176 0.1336313 -0.6545275 -2.9686015 -1.4662951 13.856975 5.9030576 -6.4820337 -11.3024845 0.30466968 1.7796592 -5.63261 0.6258121 5.412568 3.1501887 -0.60520375 1.1937279 5.015647 7.1422157 1.9626968 13.043431 -1.506668 0.08471236 -2.0446575 0.29330796 2.588087 5.511478 1.177047 0.89997286 -8.67939 -2.0149734 4.459118 5.845749 2.5797002 -4.4382954 0.6651383 1.3423574 1.9114664 3.7943976 -3.362775 -1.7575418 3.407645 -6.9252295 -1.5158336 -0.37722927 -5.144521 -0.70601416 10.768155 -2.1469967 -3.8436291 3.8811777 -4.9116135 5.378799 -15.943546 -0.56781334 -3.8200421 1.1811987 -5.9038925 4.897231 0.31834733 4.1738653 -4.3842587 -4.900002 1.6532041 -0.28235543 11.888452 -1.3464501 -4.0859537 -0.41402066 1.0391024 -1.6663744 3.319894 -4.15454 6.510072 2.4203856 1.1736912 -0.91924286 -1.3801131 5.9566603 5.5026793 -0.48041338 -0.41090488 0.45006794 0.94624907 -2.0906935 4.7813296 -8.253202 -5.0636873 -2.9370513 2.7936625 -4.6593137 0.92517143 -4.818123 6.443578 -1.1636356 -0.5419401 -5.545069 6.791568 -4.250388 -3.1264071 -1.2835529 3.1793156 0.07518247 4.6122923 11.12217 -2.8589783 -7.8233924 6.115119 -1.328599 -1.9011928 -2.8716557 -4.5546036 -1.9930708 8.933606 1.308802 2.3589156 -2.4072478 5.262141 3.6683006 9.204901 2.4063714 7.0123434 -2.1572275 4.1159124 -6.937608 1.6628171 0.8745957 4.8172274 6.245742	1-myristoyl-sn-glycerol 3-phosphate(2-) is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-myristoyl-sn-glycerol 3-phosphate. It is an anionic phospholipid and a 1-acyl-sn-glycerol 3-phosphate(2-). It is a conjugate base of a 1-myristoyl-sn-glycerol 3-phosphate.
49867156	0.52280414 1.8406166 -1.5529964 1.7686967 0.0058725476 0.04273434 -0.80036855 -0.70887583 -0.8886011 -0.333694 1.3489969 -2.688386 0.18614617 0.85797405 -0.31497264 0.40839675 -0.1880785 0.6446986 -1.7917646 1.1286618 -0.59809005 0.57430935 -1.5782061 0.42422742 -1.2890495 1.8955064 -2.1538525 0.09008608 0.6482828 -0.8268225 0.2859648 0.08775096 1.671338 2.7165883 2.6742482 -1.6496751 -1.3238722 0.09278852 1.8175135 -0.85800934 -0.92113894 -1.1047183 -1.2571284 0.39939898 -1.8548461 0.7191576 -0.38111788 -0.22515887 -2.354892 -0.14863697 -0.066189244 -1.232633 -0.8892273 0.6840833 0.6820599 0.70857674 0.24721625 0.8563889 -0.9670595 -1.0289506 0.32062063 -0.036130473 1.7698717 2.606481 -0.7584245 0.5828731 -0.22293125 1.9285719 -0.7732889 -0.21386795 -0.068286285 0.02935674 -1.9189556 -0.23717208 0.6338888 0.06432441 0.6451569 0.48756373 1.0016648 1.275047 -1.4550806 -0.4411642 -1.263186 3.409489 -0.6876937 -1.0506718 1.1572955 -0.31465644 1.8498797 -0.5031132 0.1807418 -1.3665216 -0.7248138 -0.31185886 -1.8760307 0.66504097 1.6081307 -2.6710236 0.39364576 1.0072759 2.399199 0.47149658 -1.4966087 0.33772495 0.63655674 -0.038979053 1.6507303 0.98246455 -1.064728 2.20721 -0.55761504 1.4713017 0.33270687 -0.7401369 0.9607303 -0.34295395 -0.3429125 -0.43920293 1.4473199 1.296097 -0.7913438 -0.26577282 -2.0357733 0.6788562 -0.115917996 0.008592337 2.4209738 0.9184115 -0.5833851 1.447555 -0.26293296 -1.2138815 -0.7585383 0.42612547 2.1293843 -1.7532327 1.071632 0.037825912 0.6224524 -0.31336847 0.8364428 0.4340408 1.7855525 0.6600975 -0.9413738 0.5848682 -2.2706351 2.5583444 -0.7626136 -0.13323139 -0.7061355 0.6469115 0.6214292 0.13432756 -0.81111705 0.6756779 2.0597687 0.96062416 -0.46597257 -0.089046724 0.7871623 -0.21190786 -1.8702252 0.61671907 0.6008453 -1.587615 1.8463215 0.6852053 1.002644 -0.5607496 -0.8608109 -0.9930325 0.11701441 -0.6321219 0.84895927 0.24754903 0.52842426 -1.1539303 -0.9941533 -0.4184904 -1.2941508 -0.11097056 -0.005258751 -1.737931 2.0334783 1.1442395 -0.034495566 -0.509475 1.7329117 -0.5135625 2.6501658 1.4386997 0.011157316 -0.69590485 -0.055528153 0.6956271 0.51684344 -0.78748304 0.8706341 -0.8203136 0.667783 0.17821366 0.922312 0.6597285 1.1537309 -0.6360063 0.45230415 -0.37418282 0.26316634 0.7035702 -1.2288687 1.9580169 1.7218347 -0.0029832423 2.3552618 0.998138 -0.5391931 0.34603536 0.058914647 1.6233333 1.1807988 -2.3961153 0.52981156 -0.07170327 -1.9760884 -0.9319917 -1.1197001 -3.397574 0.8209137 1.1156305 -1.0136318 1.1686816 -0.18684484 -0.29423562 1.9010735 2.775774 0.34750932 0.6704691 0.1865222 -0.16621017 0.06916659 -1.7478272 -0.99640214 1.2953975 -2.120769 -1.2896307 1.5603019 0.029939016 -0.68424064 -0.2007548 0.6896405 -0.41183728 0.9833756 2.744028 0.44696927 1.3981272 0.63883543 -1.744971 0.7528068 -1.3728697 -0.29592 -0.04691202 -0.85513556 0.6675064 1.4335699 -0.9332535 1.7056918 -0.13910058 1.5642492 -0.035743855 -0.57995176 1.1683435 0.81866765 0.03546261 1.2780337 -0.45519456 0.33132342 1.2109709 -0.32526284 -0.22184367 1.6616957 -2.2595809 -0.3117537 -0.20712864 0.35480073 0.11889495 -1.1318957 0.92602557 -2.042682 -0.9658215 1.339768 -0.9364463 0.07895353 -0.8102772 1.0501812 -0.38474426 0.13991667 0.45235348 0.5356243 -1.3013047	Hexaammineiridium(3+) is an iridium coordination entity consisting of six amino groups bound to a central iridium atom. It is a trivalent inorganic cation and an iridium coordination entity.
4093	0.09795587 1.3812215 -0.5718317 -0.93648684 -1.9633225 -1.6711394 -0.7077941 0.52813995 -0.897398 2.418336 0.1900635 -0.9643684 0.85938984 0.38440883 -0.08185084 -0.4218556 1.57925 -0.97197837 -1.7706287 0.8197257 -0.5396175 -2.1001232 -1.6803625 -2.6081104 -1.5043336 -0.79419583 1.0540705 2.6444037 -0.43891943 -1.2518095 -0.7695271 -0.34477568 -0.029661141 1.2007653 1.2646009 1.196662 -0.35125306 1.5547291 0.6757687 1.5590843 -0.28042752 1.1082724 0.8289648 0.019749999 -0.80332106 -0.2253815 -0.120335974 -0.24144919 -0.5114509 0.997942 2.0357742 -0.49232933 0.7790522 1.2918444 1.6895456 0.7728236 -0.034265798 0.5331203 0.532097 -0.50774133 0.39346528 -1.1102633 0.032063395 2.4019012 -1.5285517 1.8470939 0.95176536 -0.4466173 1.3765297 0.54463476 1.6438766 2.2477 -2.2780972 -0.22118758 -0.6045131 -1.0984539 -2.9296796 0.22682343 0.79349124 0.8395962 -2.0671842 -0.94482565 -0.36504242 1.3257502 1.4014322 -1.4005419 -0.27642745 0.14786398 1.0097617 0.43645102 -0.62450707 0.74351037 0.5757092 2.270788 -0.8356575 -0.17078912 1.2625871 -1.6635638 -0.5917399 -0.7770802 1.765254 -0.9955372 -1.9695222 -1.2619156 -0.8668645 -0.052185893 -2.020018 -0.20445749 0.27365664 1.45786 0.34770724 -0.9338057 -1.7532711 -0.038118303 -0.44411904 -0.9375123 0.44627643 1.097095 0.8048974 1.3830862 -0.2316266 0.12896284 0.30115074 -0.83511364 -0.306637 -1.1068414 1.7403151 1.5097817 -0.8743566 0.57794654 0.792321 0.19860122 -3.3356252 1.5399187 1.848062 0.2179512 -0.5284385 0.5452738 4.0531325 0.67662454 -1.2707233 -0.4254321 -0.8780719 1.9879806 2.1023831 -4.008582 -0.57008994 0.7148001 -1.5144234 1.1590307 -1.0546267 -0.36074868 -2.1083229 1.2594745 2.2565203 -0.23377135 1.677645 2.0024743 2.008923 -0.69981897 -2.4448335 1.0973794 0.23390684 -2.0754552 -1.3906184 -0.9851678 2.1905522 1.961519 -1.8098229 0.44131824 -0.30018657 1.1066481 0.67806435 0.5089596 -0.1129573 -0.7313216 2.886838 2.279278 -0.30033052 -1.0469193 1.6740787 -0.5800997 -1.9388732 0.07597569 1.4774286 -0.04725809 -3.3350499 -0.08413534 0.73690546 0.09392005 2.0355494 1.8253248 1.3836248 -0.8463721 -0.49900848 0.18977055 2.45241 0.54368246 0.9093652 0.34609014 -1.8812022 -0.40670633 0.5533293 1.6882946 -1.3192171 -0.9492067 1.5874567 -0.42999652 1.5601442 1.2552537 0.261442 0.8712293 -0.10371864 -1.2231493 1.9098797 0.11232602 -1.1629648 -1.3910413 2.390307 0.4444143 -0.18710878 2.6160307 -1.5694442 1.7123148 -2.9352846 1.0945612 -0.79847014 2.0544991 -1.2676469 1.1815565 0.03977485 0.9596884 -0.49278107 -1.5634539 0.9675907 0.8425387 0.37515035 -0.7545018 -1.7400721 -1.3524303 0.4724499 1.3112187 0.26759645 -0.9064506 -0.30836773 -1.3053756 -0.4681545 -0.075041346 -1.0955368 -0.30897087 1.202313 0.7537209 -0.7735035 0.49627087 0.24048458 -0.056988303 1.1078849 -0.95517325 0.48102266 -0.17325361 -0.42224345 -1.7486093 -0.573481 -1.8569636 -1.4991909 0.839217 1.171528 0.20416701 0.6025021 -0.97689277 -1.9242322 0.5439887 0.8118227 1.5851004 0.17290014 -1.275532 -1.0518441 0.33270904 -0.21955982 -0.40072238 -2.9754548 0.61522555 0.028096944 -0.4721598 -0.52318394 -1.4223139 -0.16191803 -0.24474977 0.77971786 0.49341536 2.5214343 -0.54977345 1.2756627 -0.09599359 -0.7556717 -1.9883165 0.63247764 0.10914106 1.3951844 1.4704129	Methacrylic acid is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a methyl group. It derives from an acrylic acid. It is a conjugate acid of a methacrylate.
17134	-3.013711 4.902457 -2.5238342 -2.5024705 3.5342007 -8.0634365 -8.053024 2.7340689 -0.94372845 3.622761 8.330066 -8.215952 -0.06826362 9.86883 6.3346877 -2.3811996 0.777097 -0.55251503 -12.625902 6.0328426 -5.8899503 -2.0690591 -1.8078946 -4.596109 -2.3008776 -1.5153563 -1.3996327 7.1077595 -2.9154246 -3.708932 1.3268886 0.44187164 2.7809367 6.2985616 1.8215508 5.225252 1.209846 3.5976636 2.512534 -3.797118 -0.74808764 3.4192576 -1.1188128 -2.413698 -2.8086457 -5.0377784 7.366881 -5.3919873 0.1371031 5.4642253 4.6174474 -0.09929299 4.8421 3.8167262 -0.5023019 0.4497657 -3.0445209 -3.0310063 -5.586164 -4.405716 -0.34451723 -0.35124725 -0.14927824 1.3648081 -3.5160062 -0.7218035 0.78313667 1.1158547 -0.17434493 4.9585524 0.8492942 -0.7178796 -3.110889 0.8713735 -2.8645754 0.20621404 -7.5701656 8.181852 7.6325808 8.81259 0.72159463 -4.277257 0.6935519 2.040009 -1.0775062 -0.1458635 -1.59776 -1.5946965 8.625688 -2.7584455 -3.684296 -6.179893 0.28048104 1.0806721 1.6430633 1.8854911 4.775154 -2.2047741 -3.1725998 0.63379097 -3.082692 -2.9341743 -5.7325 -0.9595852 2.970556 1.1893605 0.76670337 -6.1359034 2.8125446 3.8706563 -8.41322 -2.3222387 -4.726966 -3.9390547 6.616983 -1.5242409 4.465438 2.9887235 1.0870636 6.749866 5.1658745 -2.5830858 -6.52135 -2.1431582 8.805258 -4.678842 10.2961235 2.3934708 -2.3139238 4.1689844 5.2857003 0.83584315 -6.737447 5.931735 7.0528646 1.4977226 -0.4248634 -4.2052917 3.874335 6.4234686 -2.0149803 -1.9095104 -0.8999258 3.2017481 9.087748 -6.012069 -3.5594723 4.3952255 -8.058711 0.64811736 8.895633 -4.1818624 -8.2871275 1.1211565 -2.7128716 0.3979323 4.7394676 0.35775495 3.8097672 -6.6245456 -1.768322 -1.3434297 -6.520258 -0.8705664 6.847485 -5.213342 9.890194 5.459692 -3.3535066 -2.9221835 3.1458204 -2.0147731 6.8993654 -2.265368 3.8108878 -2.1908047 4.6584563 0.5467108 -2.5204406 -0.4921885 4.789832 1.5264028 -1.5382301 -3.0701885 6.0422115 1.1432583 -4.8122845 2.4891732 -0.010432456 -0.61238956 8.085406 -1.2942264 0.5208185 -2.000377 -3.5473056 -3.157035 0.3524107 -3.0984716 -0.00028163195 -2.963152 1.7638941 -8.632442 4.260587 4.529889 1.1873372 3.7693794 -0.25429255 -1.4700701 7.7444563 5.0167537 -3.7787218 7.0894847 2.3122332 5.1291227 3.876779 4.7479777 0.10706886 5.7659736 -2.423397 -1.9411259 2.0428379 -12.017387 -7.664055 -0.35312235 -5.791019 -2.0372567 7.5806575 -2.64945 3.5244124 -3.1327343 0.011505783 10.934041 -0.25342003 -3.1181886 -0.6093055 3.1251147 0.19522575 -0.02148585 0.74451727 -0.9583253 1.3442671 -3.9518383 -2.1051543 -0.8750057 -0.76545006 -0.42773488 5.770878 -2.6910262 -2.026173 0.20274769 -0.30109888 4.5055227 7.84314 -1.0641394 -5.884026 0.3391837 1.3491046 -5.785917 0.8675428 -5.1189995 -2.0640152 -3.4577599 -2.9497387 6.2050285 -3.212104 -1.9486139 -2.8036613 3.9592848 -0.5596775 5.4868646 1.9508634 -1.0753616 2.8403244 6.4858413 11.872616 -5.8055735 4.671991 2.538954 3.62144 -0.26272312 -6.517828 -5.9851313 -4.046443 7.717788 5.902004 -5.5864477 6.1754866 -1.2044201 3.7262685 -3.638019 5.3018346 -0.56520414 5.9931397 -4.1251965 0.7922851 -4.2601094 -0.5787411 2.9351847 0.92526555 3.4476037	Sulfadoxine is a sulfonamide consisting of pyrimidine having methoxy substituents at the 5- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. In combination with the antiprotozoal pyrimethamine (CHEBI:8673) it is used as an antimalarial. It has a role as an antibacterial drug and an antimalarial. It is a sulfonamide and a member of pyrimidines.
24721373	7.165353 12.340211 4.998885 -2.511844 -4.946628 -17.936012 -3.0413747 -3.3830113 10.888243 10.077035 7.2457013 -10.343383 -9.101205 16.789076 4.583275 -1.1422553 19.009705 -7.5369086 -24.872278 13.984083 -6.5588884 -18.745378 -17.495543 -2.689839 -15.652141 3.2144315 1.0657536 16.369131 1.4884416 -7.678591 4.117619 0.3162518 0.5084974 12.711367 24.49474 -3.3076255 -4.995636 12.615436 -0.36800915 -0.5112394 -15.615835 5.257333 12.145897 -1.2973659 -3.93716 -1.1405619 -0.43004304 4.5606327 -5.456865 18.707241 12.243108 -7.579417 8.318483 1.4354973 12.048555 10.598075 -4.5596833 16.069462 -3.9046192 -1.4946074 10.593369 -12.761434 -3.671367 17.746565 -7.3474493 -2.7071602 3.6788337 5.8567705 2.0163128 -10.214296 -4.1549315 4.6065845 -11.732191 0.83091885 5.9836254 -8.105335 -11.989106 21.765905 1.7680748 7.24637 -10.0137615 -9.031643 -5.502567 11.121289 6.0654635 -6.9712253 9.987381 -2.7537603 16.26649 -6.2315874 4.55934 -1.4649328 -6.8637495 5.3475704 -3.755276 1.3740298 5.8230658 5.262263 -6.2529697 -4.2995768 9.77582 -9.588916 -17.629103 1.5680461 11.788496 9.49859 -5.141801 -7.142519 -2.0218694 11.369707 -10.815536 10.243063 9.250313 -2.3525825 19.623863 -12.977013 -4.6576157 -0.49398896 14.546194 12.729655 8.560748 6.344406 -14.510005 -6.1114697 12.648139 -23.956585 18.838373 7.6527615 -10.78875 13.319384 -1.7527968 3.8733003 -19.134556 13.524739 26.376417 7.237229 8.872719 0.11258739 20.618319 16.493746 -11.425278 0.12304582 7.3493795 7.552089 18.165773 -9.26687 -14.244267 18.088848 -12.351477 2.0719151 1.3458126 4.257324 -13.323957 5.783616 5.631712 4.868777 17.26239 12.872384 21.34624 -7.333924 -17.826849 3.032063 -11.2916565 -3.9288511 -7.1551867 -1.6492226 32.261898 6.892755 -11.325737 -3.4664614 5.1240344 13.783658 6.5204716 -3.5176737 -5.189913 -0.07970387 8.107035 14.0505 -3.8627734 3.2944322 -12.750604 5.2680125 -14.656029 1.171776 6.8227353 -4.211499 -1.2571193 -6.667485 4.455334 0.10662972 13.924634 9.232179 5.9961557 -1.5278217 2.1216743 8.413458 9.902588 -1.1819689 3.9375238 5.37868 3.8301032 2.55246 9.348042 17.930206 8.850042 1.9063947 3.7303257 -0.092063665 3.0404305 13.055282 3.2979474 -3.4902306 -12.618595 -10.709707 -0.42001438 7.291113 -1.7633834 -4.8230157 6.9759026 -0.3785113 4.1542726 -5.403368 -3.6378458 6.504953 -3.0587244 -16.717052 -11.622877 2.6177564 5.425641 10.303057 -0.78574985 0.5754916 7.074225 -0.53916717 -0.5094769 4.836414 12.127287 -0.21605021 -13.735722 -14.729012 -7.4112353 -4.416192 -8.153079 0.077310994 0.033973083 -0.8449827 -0.91595286 0.11439854 -5.6504817 -5.410389 5.0462418 5.178217 -7.6695986 5.457431 8.298858 16.325256 4.2081604 -17.08304 -3.1386428 1.2039127 -15.088533 -3.1657026 -2.1536036 -0.8966789 -4.080463 -8.900682 8.362722 1.9371768 12.5322275 -3.4991338 -0.27367496 0.8050001 -3.2443607 11.200279 17.274172 11.302387 -3.7367373 -3.1407938 1.4522069 -1.7851675 -10.484565 -7.5493946 -2.554436 -0.6369739 6.062585 -12.417199 -15.40251 -5.001411 17.949749 6.0192 7.3127875 -6.470177 26.385508 4.634035 0.13444729 -21.611414 0.023845762 -8.272105 8.409813 11.02013	Rubusoside is a steviol glycoside that is steviol in which both the carboxy group and the tertiary allylic hydroxy group have been converted to their corresponding beta-D-glucosides. A precious bioactive natural sweetener which mainly exists the in Chinese sweet tea plant, Rubus suavissimus. It has a role as a sweetening agent and a plant metabolite. It is a beta-D-glucoside, a tetracyclic diterpenoid, a bridged compound and a steviol glycoside. It derives from a steviol.
5281656	-2.2154658 1.0271726 -1.3505327 -2.5581903 0.24622457 -7.553341 -4.1369777 3.3758492 1.0250926 0.8587937 7.2288356 -8.452303 -0.14509399 11.134413 7.8162746 -0.16356637 6.5373454 0.0022714809 -11.155833 4.211227 -3.8505642 -6.9197145 0.84000844 -5.1682754 3.3819666 -0.6069593 -0.5081784 6.5315084 -2.924248 -1.7119337 -1.044323 -1.2654846 4.505666 3.4257364 0.5217004 2.9371598 0.32298493 2.4873466 1.6743562 -2.1030538 -1.208412 0.3973771 -1.3788086 -7.285764 3.3761551 -0.4434181 7.511955 -2.7640722 2.7578025 8.513579 4.8719087 -0.19692072 2.212602 4.1649632 -2.1132803 2.696427 -7.140954 -3.8231351 -2.1459935 -1.3233482 -3.1769845 -2.828139 -1.4177216 0.6545479 -1.1224415 -1.9035919 1.4043149 2.956259 -1.7634014 4.6793675 4.328228 -2.3091846 -0.45583588 0.7606484 -2.8783104 -5.728035 -6.267336 10.400004 7.91509 6.779479 1.6613114 -4.414672 -0.47498482 0.26534128 1.492515 -0.6195672 -0.73806334 -1.9573438 8.884504 -3.9007473 -0.58004385 -6.1379747 -1.3906968 -0.31759822 2.1230185 0.7009057 1.5106953 0.69257665 -5.344203 0.80904686 -0.19551915 -7.598339 -7.4782505 -0.9939313 5.308783 1.1075746 -0.12770633 -3.374032 2.5533135 -3.2376013 -5.0458045 -0.5723734 -1.2879609 0.7062887 7.2415524 -4.5744843 0.4051082 -2.7378306 2.7684891 8.288782 4.847158 0.67089915 -5.7758026 -3.2941644 7.2241015 -5.557771 4.1630073 5.1705537 -5.4393883 1.8847934 2.0197296 1.3131715 -7.0420065 -0.8354831 10.750093 5.9063187 -2.0766864 -4.296505 3.5927145 8.084176 -3.7405083 -3.0765834 -1.7849519 6.011792 9.412402 -5.2361298 -1.0024621 0.15256932 -5.7582917 -0.21132785 7.9411197 -2.344191 -13.442498 2.8089283 -4.4613614 2.9300866 6.1447334 1.3792567 -1.0318052 -7.4667525 -2.0593803 0.40064836 -0.9871869 -4.1415806 9.330975 -3.1617785 10.068678 3.6744118 -1.8030504 -4.8481793 -0.50030756 2.9049015 6.092023 -2.7374113 1.1552932 0.011184484 3.586682 0.44814858 -3.2025042 4.387325 3.7433422 -2.9162521 -9.2843 -3.307171 3.3611119 -2.5224307 -5.093586 3.3959239 -0.54238605 1.9708232 5.474753 -0.64565486 0.39074194 1.5454402 -7.386089 -0.4916712 3.938069 -2.2503211 -3.0632024 -2.8127751 1.620462 -7.735644 2.1742594 2.932738 -2.6211588 -1.1196084 -1.2227638 -2.5193577 3.962411 1.656462 -2.044051 5.5681515 -0.43837148 -0.588833 3.6574218 0.7775015 -0.9312427 4.249725 -2.262031 -3.8929744 1.1850668 -6.8687797 -4.6338205 -2.677217 -4.9989057 -2.131486 6.8567204 -2.713235 1.8014199 -5.859614 4.3186603 8.344719 2.9550648 -1.8088241 -4.9259014 -0.68028426 -1.7140698 1.9323972 -0.23608974 -3.300746 1.6313157 -5.924989 -5.3483796 -0.019357229 2.7233505 -1.4362534 2.7308536 -0.2655257 -2.5160596 1.3363922 1.9015132 5.7550297 2.5864658 1.1677784 -3.6813962 -0.92821735 2.3069148 -5.5896654 1.7597399 -6.6047225 0.7014952 -5.787862 -4.7102113 4.972192 -7.629263 0.40348768 -0.2982479 0.2324922 1.1673594 5.2589784 4.647946 -3.1782868 -0.76082695 11.023338 8.271362 -1.385749 4.1476297 5.0977855 1.9120166 -1.6215012 -8.022753 -5.835307 -3.9931142 5.108986 5.578191 -5.323684 2.4518085 0.34693137 7.56009 2.5757287 0.45378554 0.51321775 5.9423494 -1.27421 2.0272164 -3.9111958 3.154663 -3.1957278 2.6974497 2.4845982	Norathyriol is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7. Isolated from Garcinia mangostana and Maclura pomifera, it exhibits inhibitory activity against protein kinase C. It has a role as an antineoplastic agent, an EC 2.7.11.13 (protein kinase C) inhibitor and a plant metabolite. It is a member of xanthones and a polyphenol.
91852891	-1.8780286 5.864353 2.8027716 0.3730064 0.6018833 -16.005062 1.673121 -1.43091 10.0709305 2.7145362 -1.6220816 -4.2347937 -8.125365 7.3499227 3.8947644 -0.37589586 4.611859 -6.3524537 -19.995186 8.351585 -4.474528 -12.841497 -7.9219136 -3.4293945 -7.9486194 2.7586029 0.8886874 4.1801987 2.064804 -4.9909587 1.5103738 -0.5208837 2.6314714 6.9414315 14.29418 -0.039859876 -3.5138028 7.2145557 1.3546416 0.04807014 -9.573426 2.6032686 -1.4943448 0.885987 -2.3163092 -0.035662442 -0.43547037 4.130833 -0.26385427 16.390244 5.109498 -2.0134497 7.466268 -0.9179684 12.22595 1.336549 -3.4301875 7.3659153 -2.3120117 -0.45249003 3.287429 -5.8276114 0.5286609 4.409051 -4.450267 -0.3492637 2.7251127 4.260938 -1.5105336 -7.153248 0.94594073 3.5046027 -7.4222546 3.9825165 1.2490478 -4.7865634 -12.361437 9.139301 -1.1823732 1.9671204 -7.034992 -5.783537 -3.5132966 2.1813655 3.2852964 -1.3364367 7.306607 1.0307574 5.110227 -3.192439 -1.326883 -1.1966021 -0.19650444 1.7586406 -0.79393995 -3.0272129 6.861545 2.8667717 0.8783556 -3.277528 6.894444 -1.2234595 -10.230634 -0.036597557 8.834905 3.6638103 -0.029892296 1.8438518 1.1954023 2.5453165 -5.8466625 4.650973 3.893086 -2.1249192 11.211451 -7.735143 -2.7898023 3.7221603 8.357834 5.2073317 7.252753 1.8653493 -8.785062 -3.4376342 3.5008593 -15.077283 11.8948345 5.849044 -10.791126 6.360143 -0.76093024 3.0991194 -8.695426 11.049928 17.226084 3.5670874 4.7294397 -2.4398284 10.683091 10.657598 -5.6721616 0.4493 2.8511267 2.0125213 16.248234 -3.7445447 -6.8446603 11.450757 -9.950245 1.5421739 7.7405906 2.685029 -7.5112076 3.0690148 -0.81994677 4.6766706 13.862985 6.2185435 14.096179 -4.5492992 -13.176399 2.145741 -5.456145 -0.5480563 4.0458307 -1.6057928 21.864447 5.9011965 -7.0378485 -0.521821 6.8461256 9.248326 5.441975 -1.369739 -2.0378957 1.6553771 8.329123 8.416758 -1.9545913 0.20321551 -8.882037 1.2100701 -8.439296 -0.47815773 0.7800101 -3.6665978 2.8000448 -6.534121 1.5388203 -1.5770358 5.398076 4.3444133 2.086072 4.857385 1.5035332 5.5851593 1.014825 1.1283069 1.6031129 1.0159105 0.9163455 -0.65278596 4.243256 9.674835 3.8966098 -0.4557137 -2.4917033 0.31499448 0.018285558 5.8148084 2.4036722 -1.4940944 -6.3980856 -2.7085285 -4.53747 6.4521327 -0.9557473 1.0528836 3.3337426 -5.676528 -1.6418087 -2.2444715 0.19832847 7.0575743 -2.539753 -8.135379 -7.644591 0.9551367 4.4400544 1.7462113 1.1128016 1.6065983 2.7735841 2.2941306 -2.9904823 0.2997536 8.903741 -0.1551632 -9.853929 -5.014752 -4.1089 -2.471636 -2.4191601 -0.27530602 7.3099356 2.2113354 1.2585849 -5.639205 -1.3190552 -2.9143257 2.5980134 2.824777 -5.3645473 5.826988 6.03319 7.756448 0.0012181103 -11.259869 -5.540495 3.8178048 -6.8595448 -3.0661774 1.4600071 0.1091378 1.1344346 -2.4293709 6.109978 2.5483112 6.4375286 -0.102439225 0.33675045 0.23344824 0.32592008 0.069133475 11.107504 11.345211 -0.6452916 -4.989713 5.2289667 4.8487215 0.7388443 -3.2961025 1.4511529 0.0510315 6.878311 -6.4507766 -5.0045896 -4.511763 9.247375 3.424759 1.7570884 -4.762217 13.741464 -1.276965 2.5250323 -10.634467 -1.3401042 -3.487356 5.3860607 2.9896762	Alpha-L-Fucp-(1->6)-alpha-D-Glcp is a glycosylglucose consisting of an alpha-L-fucopyranose residue and an alpha-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose.
136234286	0.8128803 8.174827 -3.516744 -10.307588 -2.9446306 -8.09274 -7.0817637 9.447691 -10.051559 8.213631 13.250775 -14.5498905 2.366036 5.519784 0.7230846 -7.1098294 8.457719 3.3479753 -17.902538 6.420894 -11.873487 -7.756186 -5.5240793 -17.541 -5.389968 3.827164 3.7348905 18.053602 -6.980662 -11.924266 1.5681072 -3.705079 1.7007432 15.303521 11.243489 9.400493 -0.6888064 11.285039 0.4767946 6.532081 -5.4958963 -4.5273633 1.5794712 -6.101985 -11.926549 -0.8035497 7.7480597 -3.2253616 -2.827137 11.114511 14.410567 2.172318 7.3758874 8.489967 4.9774666 -0.78062093 -0.33015314 -3.5802836 -4.6922283 -3.5937657 0.26937404 -10.7679 4.188262 14.939286 -2.1129713 5.516541 3.4051986 2.6780422 1.9485781 1.8646598 0.014130235 2.993803 -12.180424 4.092243 -4.7631955 -2.2864442 -7.722116 12.728149 10.759642 10.985928 -11.738939 -7.135769 0.29151374 11.862758 5.0688367 -6.398782 5.346864 1.4728707 22.237112 -8.355646 -0.7891271 -0.58032197 1.7048093 4.663103 -3.7106943 5.1068697 1.5414578 -1.8280874 -1.1537602 6.6291428 4.5636806 -3.5934172 -12.616995 -4.450985 0.7392722 2.8572817 -3.1589534 -0.8414031 0.26691326 13.405315 -11.19233 -1.3293815 -12.6498 -2.8265076 6.9308066 -6.6719856 0.7551316 6.5143805 7.536583 16.043139 8.583033 1.833886 -10.009242 -3.7868001 10.951355 -19.601477 20.032698 15.943792 -0.7779634 11.346709 17.711739 -2.8681 -19.753256 12.705685 16.481647 0.12468609 2.5319657 -1.8804284 17.933027 7.2066107 -8.43338 -3.611992 0.20540658 12.231256 18.091307 -19.063625 -7.978834 15.706837 -13.441089 0.6548031 8.293231 -5.0122375 -18.378473 7.2528367 -5.3130503 -2.6081767 11.571781 7.7804174 13.438832 -10.079085 -13.307906 1.7529331 -15.245716 -9.7628355 7.238083 -8.16539 22.907719 16.013693 -9.695921 -0.13986611 0.2709365 7.542054 7.506255 1.2264816 -0.09695569 -6.482601 15.903873 11.950376 -17.367243 -9.654176 10.412945 -2.4153888 -11.6940975 3.3131466 9.427585 1.7985284 -7.926517 7.01619 3.2913084 8.443022 12.657521 11.062679 2.3164861 -3.8838127 -4.8929367 0.76586777 4.86144 1.2667465 3.975724 2.8182225 -3.2401388 -11.237434 5.0679445 10.393769 0.0511982 -2.052717 5.2330494 -0.85213137 6.4335017 7.1121883 -0.14070332 5.7730045 7.812291 -2.8215919 8.40446 3.206582 -9.025398 0.32180652 4.280434 -0.88800186 2.751646 -5.4274178 -11.078121 0.836828 -22.88095 -0.91070366 1.979313 -3.1800816 -6.141206 3.7405338 0.5523985 8.223122 -3.8156726 -5.183724 1.6851735 4.453157 5.0695486 1.0179074 -1.5526841 -1.8923455 0.48355746 -7.983183 -5.6188836 -3.4014368 0.19931382 -1.853486 6.794926 -0.46913773 -12.186171 5.963229 12.423001 7.3930225 7.1594963 6.0542955 -6.15818 0.21650338 10.766655 -12.877708 -1.3169707 -8.906265 0.0015340596 -6.4673333 -8.225308 -0.7415587 -2.7144914 -0.014102995 1.2099447 -0.62574697 12.634463 3.9336953 -1.6779186 -5.4408307 4.1468935 11.143837 14.813653 -2.8805392 -3.7736592 0.3539136 2.0590677 -6.3273625 -17.962965 -6.8283343 -8.9189625 6.9964314 12.620434 -2.1019037 1.8326759 -2.942958 10.241084 4.8147807 11.027704 -1.2043552 15.107778 -5.773239 2.7288969 -17.67758 6.937725 2.4322877 4.231496 7.7740593	Formobactin is a cyclic hydroxamic acid derivative and antibiotic isolated from Nocardia sp. strain ND20. It exerts an inhibitory effect on lipid peroxidation and also has a potent protecting effect on neuronal cells. It has a role as an antimicrobial agent, a radical scavenger and a bacterial metabolite. It is a member of phenols, a carboxylic ester, a member of 1,3-oxazoles and a cyclic hydroxamic acid.
44482554	-4.7796583 15.31371 -1.9445701 -10.625444 3.9431784 -12.263712 -16.916649 7.4717007 -13.603292 6.036552 13.297213 -11.506296 1.7985184 10.430806 6.814711 -4.15005 5.215308 3.2209868 -24.817171 9.567062 -15.486165 -6.202887 0.5703097 -22.341497 -2.6323183 2.7813256 -1.0910504 20.411669 -6.8178263 -10.255271 -5.3120785 -5.7128806 8.560591 9.735856 0.88736415 13.650096 7.5749645 12.189559 -4.5539083 3.0955276 -12.320235 -2.2593982 6.6630235 -10.417723 -12.638789 -6.8279138 17.231094 -8.679975 -3.966768 11.171751 16.927969 3.6507492 11.04055 3.7679534 -2.340017 -1.7151634 -5.4959636 -9.022608 -10.992343 -3.1013243 -2.2594712 -3.733962 3.3638778 11.632752 2.2069435 5.5001044 -1.7927008 -1.1532555 -2.0225077 6.9712014 0.9173428 11.540284 -4.854537 5.853865 -5.122913 -1.1061568 -5.3080544 15.765072 12.346181 13.386338 1.6615655 -7.8774166 3.9741402 -2.030225 -4.381035 -5.8902903 6.1967554 -0.955183 25.9819 -2.2649963 -1.9394913 -14.228647 3.1055443 4.482549 2.356179 3.6079621 -2.2982476 -0.17799693 -13.671741 5.687129 1.2746198 -2.6165204 -13.069416 -8.608971 2.662416 4.311429 1.4491765 -5.143724 6.2534866 8.693985 -8.47585 -10.660937 -14.743482 -6.670341 12.425381 -9.438373 6.9629354 3.698346 -1.3953998 15.615822 6.3191094 -2.8514466 -16.614708 -3.9222286 14.708258 -20.044367 11.3944025 14.16666 1.4292762 6.3980374 17.528208 -5.7085223 -17.959993 9.295755 15.7294445 8.7096615 -6.562255 -9.032085 10.397556 6.663525 -9.645961 2.6654637 1.668585 9.725177 26.397207 -26.094725 -6.3170633 10.769257 -19.600294 6.58249 22.431795 -12.3330965 -23.30775 6.402002 -6.8971977 5.0025063 13.015822 6.005599 7.063345 -16.231363 -5.264367 -2.407015 -13.019095 -10.310524 13.296851 -4.9130588 27.603971 11.320084 -8.299695 -3.182235 -0.29337266 0.8090016 14.822603 -4.9196677 8.126059 -12.317954 17.58587 -0.27740458 -21.686537 -8.642305 17.262178 -1.2563978 -14.29219 -3.5330563 12.925976 6.1349554 -14.100716 7.591714 -2.2573466 3.256464 17.421358 3.6270773 -2.8281734 -5.9427376 -11.771563 -2.9446244 7.0556474 0.43926087 -0.91106087 -1.4291406 -2.2960505 -21.762785 8.054844 8.5659 2.8379607 -2.9854589 -0.7814511 -4.7538247 11.976733 6.805968 -5.3984885 15.1165 5.8471475 -2.4665074 9.088661 2.5835848 -13.344079 7.441446 3.8497703 -6.089036 9.025192 -14.478946 -14.858093 -2.528044 -24.884968 -0.09865596 10.887698 -4.894345 1.5952749 -3.7705383 5.8725386 21.294523 3.1187272 -5.241792 -5.1582723 0.35688365 2.064273 2.2430484 -1.4242307 1.5094068 2.184146 -10.7612505 -3.8333645 -0.271787 1.1041523 -4.2993655 8.592379 -1.9522607 -12.754784 9.275609 6.1728625 15.071505 10.735554 -2.8091853 -12.195928 -3.798195 11.435003 -14.377411 -0.5546949 -12.854618 -2.4648502 -6.0649853 -11.171563 3.3529625 -7.503616 -5.173128 -2.7332516 0.16933918 4.1690803 6.3103495 2.8382492 -5.440613 4.2181845 16.196508 25.82879 -4.1936607 1.8157581 6.574515 0.7010195 -1.5060928 -18.256557 -18.255648 -14.850749 9.615593 12.930248 -2.6584482 10.9421425 -2.4733634 12.376909 0.44170818 5.761337 6.7082114 15.32592 -7.4221654 10.328873 -10.795272 5.2499576 4.9282746 3.6488924 9.976531	Vilanterol trifenate is a triphenylacetate salt obtained by combining vilanterol with one equivalent of triphenylacetic acid. Used in combination with fluticasone furoate for treatment of bronchospasm associated with chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains a vilanterol(1+).
92810	6.97372 4.671846 -2.9045722 -1.994251 -4.2320795 -4.361947 -4.9509807 -1.0205499 2.1376863 7.836432 6.6388874 -4.852786 -1.5082657 8.796693 0.5487069 0.6101753 11.140709 -1.7785541 -6.8858786 5.5832844 -5.4877424 -7.2316003 -8.8967285 -0.56520635 -8.111696 1.3362209 1.1966535 14.873143 -0.5356912 -4.9170027 1.2657728 2.8358524 -0.882889 5.5067177 9.795516 -0.8602236 -0.97684973 3.8611326 -3.886042 0.15227193 -4.897673 3.527275 11.245464 -0.33631474 -0.4570367 -2.6637354 3.3765662 -2.8462222 -3.0209641 4.255143 5.371592 -4.718315 4.0394745 -0.770391 1.9871058 7.2660713 0.5787058 5.6757274 -1.6993935 0.73259556 5.767732 -4.910849 -3.2842612 9.263346 -4.548212 -1.8016117 2.363045 4.2876277 3.4426742 -2.7545807 -4.642699 2.388272 -3.9967556 -1.0539174 5.523389 -6.1552777 -2.5796244 8.217188 4.973464 3.7822678 -3.8928387 -2.7232087 -1.3537241 8.031935 2.6647289 -7.4077334 3.8651762 -4.525691 11.322456 -5.7084 4.989941 -1.6071706 -4.134618 3.8333433 -3.902202 4.756246 -1.5343648 -0.33470362 -3.5279527 -2.213107 0.5823744 -9.847933 -8.711304 0.6700502 6.1411524 4.3045697 -8.361754 -8.892651 -6.4632597 8.529018 -7.9344654 2.8703492 5.846267 0.4565627 6.8938622 -6.3026114 -0.12572896 -0.6291921 5.0956135 7.4766865 1.7356931 3.4028077 -2.7021751 -3.7914066 7.3474445 -9.421695 9.703123 3.5381918 -3.790521 8.653559 3.3056512 1.844672 -9.651766 2.4878519 7.7584248 2.448345 6.7620687 4.9569464 7.7941604 7.754343 -5.161235 -0.17833072 0.53598267 5.7685943 -1.4518248 -3.887751 -5.5787554 5.657405 -3.6937037 0.07452293 -4.6466503 -1.1037706 -4.9130588 1.6813848 5.5525126 -3.077682 5.160988 3.1130118 5.378667 -3.6553538 -7.8088384 1.938141 -7.600567 -3.9228125 -12.037526 -3.5274537 7.5038247 1.9721587 -4.919479 -2.8845255 -1.7417455 2.7245564 1.757587 1.6259348 -3.2538366 -2.8606381 -0.9651196 8.910411 -1.5026772 3.8227797 -2.0594141 6.309692 -7.1136026 0.26084566 5.219706 -0.026123099 -1.6129512 -0.3494478 2.2575815 2.6544495 7.316594 6.317111 6.0236645 -6.8603415 1.695693 2.4142475 6.600944 0.17175284 2.082886 3.528336 3.380526 0.7428807 5.4605975 7.1434712 5.027564 6.392396 3.163287 0.25750285 1.2828058 6.291024 -0.28588024 -1.794469 -4.276755 -5.5170403 3.191376 3.1507945 1.188858 -6.0059896 -2.2456129 2.017311 5.5603075 -4.701075 -4.3035316 0.26426417 1.7309506 -6.178868 -2.3457136 0.32516956 -1.3749129 5.5588417 -1.5472417 -1.9316003 4.4522204 -0.8659791 1.8452315 4.9332914 2.580642 1.0632352 -0.106824875 -7.6109543 -4.924567 -2.3614738 -4.485917 1.8710418 -6.7767906 -1.9748371 0.2084385 6.3739367 -1.8521732 -4.9147873 2.6984265 0.77262866 -1.5466082 2.705484 -0.9576624 7.6124034 5.817009 -3.9816666 1.8182976 1.3017769 -6.278268 1.4078265 -5.092533 -0.43832436 -7.1736307 -4.1945405 0.48216298 -2.4297516 5.4429746 -0.70842284 -2.468657 -1.3660561 -3.2120502 7.104703 6.766843 -2.8846369 -2.4527109 -2.9500728 -3.4379425 -7.3996425 -10.374575 -3.8762155 0.74604845 0.66221523 -0.8054495 -8.225403 -11.263431 -1.6103706 10.089354 3.9567072 2.4332676 -2.527077 11.075226 0.7548139 -3.6354291 -10.435325 2.100697 -3.6273446 1.0485955 5.281092	5alpha-pregnane-3,20-dione is a C21-steroid hormone that is 5alpha-pregnane substituted by oxo groups at positions 3 and 20. It is a metabolite of progestrone. It has a role as a human metabolite and a progestogen. It is a 20-oxo steroid, a C21-steroid hormone and a 3-oxo-5alpha-steroid. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.
10955174	3.2983482 1.6460799 -0.6699108 -1.7041447 -3.4090803 -1.64636 -2.412785 -0.8698576 2.1007905 5.52544 5.737817 -3.5033064 -2.1506557 6.7231264 1.6883097 0.6493616 8.820105 -1.767295 -6.78872 2.5201669 -2.139024 -7.7506204 -5.0397606 1.9357373 -5.193822 0.8627242 -0.42650723 9.126319 -0.6425743 -5.3442273 1.2376148 1.564715 -2.26096 3.4105563 7.2197666 -0.74302065 -1.539857 4.2541423 -4.549949 -1.13584 -3.9741151 2.882665 8.520946 -2.6915326 -0.7572657 -1.0516875 0.6975007 -1.0246527 -0.5648429 2.94629 2.958056 -4.9548893 2.9543529 -1.7713506 0.8531811 6.764805 -1.8831648 5.550158 -1.3734804 0.020778999 5.1996207 -3.5931406 -1.6850109 9.94282 -2.9949803 -2.9403288 2.1095815 3.4577913 1.0850959 -2.5600884 -5.090989 0.25033402 -5.614568 -0.044335984 3.815481 -2.6944265 0.12502381 5.7998633 2.359456 3.1161778 -2.5128002 0.026251644 -0.32404032 6.0329075 0.7895236 -5.0545855 2.8167663 -4.242613 7.553153 -3.0281324 3.3618948 -0.3370064 -2.9958377 1.0154022 -1.6906993 4.704399 -1.3364971 2.3462522 -2.7963393 -1.9743361 1.5792625 -7.2021747 -4.1411967 1.1893866 4.670204 4.3277144 -4.9729524 -6.3525643 -4.3150053 5.968627 -5.804758 3.1837275 3.573964 -1.7244756 5.821657 -4.0746484 0.022923693 -1.3500079 2.6396492 5.1037755 0.73712677 3.2728012 -2.540718 -0.44238335 5.538827 -7.525141 6.3023853 1.0027755 -2.7557077 5.657993 0.5461034 0.91890264 -6.6976295 1.9738412 5.429374 1.9457785 3.6394975 2.389953 5.7168303 4.9402814 -3.681621 0.014087325 -0.3199091 1.4899685 -0.63147926 -3.2125 -5.612202 3.9448245 -2.9290192 -0.84455997 -3.5915775 -1.2371997 -4.578835 1.6935699 2.867421 -1.5237023 2.567288 2.660112 4.0385265 -2.9481554 -3.0717201 1.032267 -4.265654 -1.8518803 -8.247164 0.1427561 6.800642 2.5341828 -4.6450768 -2.632876 1.1054554 3.8906069 -0.4558664 0.8916935 -2.9590821 -1.8990225 -0.6025305 5.3338633 -1.0458547 1.9320985 -4.0401917 3.0436502 -5.096813 0.066610806 2.997592 -0.4336199 -3.7445781 1.3759778 1.309409 1.1440929 4.8104267 3.7208078 2.0214014 -4.758256 4.347443 0.82973444 4.8005276 -0.71340066 1.7064335 3.0543504 2.7168684 2.5775514 3.387324 5.5583134 3.221476 2.8263738 3.1303372 -0.3333077 1.4835256 3.500024 0.5777616 -1.4875717 -4.2639785 -5.433632 1.9321553 0.86544585 2.0513163 -1.6390214 -1.171843 2.118711 3.045978 -3.6462433 -2.0182524 -0.7943488 0.38113084 -5.3294673 -2.398421 0.75606626 0.95093054 4.4391837 0.12235439 -0.6340782 2.40604 -0.94400877 0.31240237 2.3819857 1.3724799 0.05793958 -2.0957448 -7.097461 -2.9882774 0.310205 -3.1051247 1.931363 -4.4532504 -1.658713 -1.4367738 4.2401547 -1.5991325 -4.7526526 1.2576815 0.36586273 -1.6338602 1.6864191 0.050562944 4.884182 2.8827884 -1.8014436 1.6119916 1.0952089 -4.918749 1.86542 -4.2265444 -0.18182904 -3.3651307 -3.2718265 0.892241 -2.1191683 3.5443916 -1.7232437 0.28623283 -2.479537 -2.6752453 4.9060583 4.2009864 -1.489781 -1.6997764 0.8642579 -2.6611793 -4.490023 -7.3364563 -2.5836024 0.21513067 1.5485382 -1.2125975 -4.8320575 -8.240862 0.27633932 7.223552 3.7156746 2.1734886 -2.5254343 8.93166 1.5708197 -4.06989 -7.7464275 0.9600408 -1.5631657 1.4817021 3.6442475	Patchouli alcohol is a carbotricyclic compound and sesquiterpenoid tertiary alcohol that is tricyclo[5.3.1.0(3,8)]undecan-3-ol which is substituted at positions 2, 2, 6 and 8 by methyl groups (the 1R,3R,6S,7S,8S-diastereoisomer). It is a tertiary alcohol, a sesquiterpenoid and a carbotricyclic compound.
71082903	-0.5255922 4.3960896 -3.6691384 -3.904219 -3.7063653 -2.6667027 -5.1399074 1.2512583 0.64130026 0.19455482 4.2749043 -6.531492 2.5437937 8.88094 1.7369858 -2.3329747 3.6692524 0.7417679 -8.905775 2.480156 -2.3047476 -4.0482163 0.5784011 -2.8930166 -3.1346562 -2.510153 -1.6004915 6.323839 -2.7535472 -6.696499 1.143075 -1.649759 0.38529688 6.80296 3.3671703 4.972051 -0.09053983 1.6679239 -1.7548871 0.30126843 -0.22653526 2.2910466 1.384825 -8.053667 -2.6475492 -3.6603525 4.471758 0.13293564 0.5751424 3.4973934 6.686654 -2.7119408 2.5771344 4.6416545 -1.397364 0.4522178 0.48612356 -3.844732 -2.5949254 -0.40069756 -0.28180623 -2.88836 -1.4397945 5.307043 -4.542193 -0.4605013 2.7757366 5.530349 -0.9852182 2.1033387 -2.11454 2.9331484 -4.7190933 -2.9909291 -1.1268897 -1.0973382 -4.8329463 6.2633076 6.9679365 10.51278 2.091207 -1.5252988 0.8753522 5.065624 -0.31923813 -1.2455288 0.6745521 -2.1131136 7.3305607 -3.049923 -4.1294813 -2.556887 -1.1856225 1.0112888 1.0200366 5.3605785 2.401722 2.9743035 -4.1686134 -0.35695535 -3.1224623 -7.2207584 -3.8626468 -1.5587074 3.8540573 0.03190717 0.8045434 -6.489345 -1.9086128 3.6401818 -1.7248455 -3.845384 -4.994103 -2.0749342 4.656206 -0.51700026 3.3348103 -0.14112368 1.3317413 5.0877976 2.7014203 -1.6980729 -4.7802677 -0.71055365 6.2689743 -6.6812506 8.187633 2.2016459 2.45365 2.5692427 5.459685 -1.1724215 -7.720735 1.6393358 6.285806 3.004396 -1.17727 0.097779244 5.4478784 8.320684 -3.5262482 -1.5298159 -5.9658656 0.16965836 5.1974463 -6.8061705 -4.4213223 2.0118785 -5.0481267 0.43492448 2.2878003 -1.6938853 -13.194207 3.6361403 1.3511345 -3.7564619 3.9968188 2.422309 1.8742452 -7.6457233 -0.42232317 -0.20695384 -4.6424236 -1.6189444 1.6709728 -2.916306 7.87317 4.776494 -4.5997615 -3.0907583 0.3391186 2.5877328 3.1121955 0.26609302 0.2985127 -4.8140483 3.0269048 4.6547723 -2.257171 0.2594763 3.7419558 -1.3916485 -3.0349023 -1.0649878 3.6449254 -1.8931426 -7.9070544 8.040576 0.14040515 2.040761 6.4488626 2.2618644 -1.0746887 -4.839102 -1.3873421 -4.398445 3.9257772 -1.471438 0.2831093 0.43499756 0.15364906 -3.2664192 1.3868501 5.6256547 -2.6025553 3.3335536 3.7514658 -2.427692 5.879948 3.5105183 0.57151175 5.050245 1.1840295 1.2309577 4.6685205 1.4125262 -1.1952126 4.6952863 0.65911025 0.17964499 3.329805 -9.263206 -6.0219374 -1.8166051 -7.5959682 -1.3290198 5.1577687 -1.740611 1.6091729 -2.88178 2.93774 8.659474 0.01737532 -4.7010536 1.8178548 0.72235626 1.3624916 0.8386861 2.7446609 -1.8924588 -0.14347821 -1.077219 -3.1489656 1.6159225 -1.7091846 -4.490875 3.3208025 2.703257 -3.7811062 -1.1632946 3.5646706 2.3248823 1.9219992 -2.944782 -2.81623 1.8104758 1.6954194 -1.5931259 2.683243 -4.5999575 -1.0802352 -1.6986678 -6.6121497 3.8074906 -4.06793 0.06395452 -0.002140969 0.6517945 1.0758977 1.7708946 3.1256344 -3.1747959 0.26015487 8.489517 7.071721 -5.10703 4.591271 5.274738 -0.8826038 -3.171433 -7.405319 -4.237447 -3.5603516 6.681728 4.521542 -2.2192476 -0.8366728 0.34188753 4.4434843 -1.4458855 3.9099154 1.661339 8.174244 -4.147558 -1.7714685 -6.943018 0.98268276 0.20378163 -0.16286638 5.6285877	Methyl 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate is a methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate in which the chiral centre has S configuration. It derives from a 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid. It is an enantiomer of a methyl 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate.
54758668	1.161898 2.4939263 0.97085667 -4.2405987 4.292462 -4.120237 -4.9546804 3.932955 -4.5045657 5.302926 5.3107367 -6.2445297 1.3959213 -3.525345 0.25051445 -4.40707 -2.708404 0.62251467 -5.4049783 -0.15006915 -3.8665981 -1.7348278 -5.4070673 -5.253641 -0.84069705 5.6456966 -0.12359977 3.5623047 -3.1912038 -2.9666765 0.61384654 -3.6133804 -0.8926678 2.3195891 3.5522323 -0.3668349 -3.2727551 4.9285145 0.97656786 2.4618425 -3.967369 -6.910087 -2.167938 -0.17138375 -4.4779 0.24081257 -0.38365924 1.0188318 -3.387386 4.509231 3.777461 -0.3281479 3.745515 2.0501692 2.8677528 -2.6911802 0.7034626 -0.013234019 -2.9980628 -1.7012075 1.4968506 -2.734104 2.4159055 2.7194264 1.5831108 2.5481393 0.055447385 -0.38062233 0.16912276 0.6401412 1.5138267 0.5957208 -4.4987674 0.9534248 -2.51845 -0.5805191 0.08508594 0.5311307 0.84226847 5.0281606 -3.6739447 -1.6696066 -2.782546 4.5449996 0.42605674 -2.7289324 2.6226902 2.0146172 4.568518 2.6445723 0.67374945 2.4312592 0.09574813 -0.84661543 -1.8952011 -0.65329236 -0.27776152 -0.9991253 1.0704832 2.0027542 3.768078 2.657154 -3.9726884 -0.9590433 -0.758654 -0.11934234 3.232593 -0.90747356 2.2639496 2.7832646 -2.9492102 0.6969701 -2.5972388 2.80014 5.1770062 -1.3309789 2.796235 -1.100119 2.3275492 3.9144177 6.4923806 -0.48412588 -3.6868849 0.38241288 -0.12817651 -7.285101 4.736955 4.062381 2.1851566 1.8654921 6.6016273 -2.164504 0.50774026 3.691096 1.5204715 -1.0870488 1.5540168 0.91708684 7.735641 -0.8243493 -2.2978642 -0.8501503 3.4114969 2.5107138 3.6476574 -5.483633 -0.45562458 5.8896446 -5.8601823 1.3707441 1.9166946 2.493037 -2.6213865 -1.5988625 -0.58118397 1.8190566 6.117136 3.8010461 5.341517 0.82376903 -4.317936 0.2243467 -1.3940892 -4.447555 5.472366 -1.1555374 2.8547976 3.6758292 -3.4204557 1.5253199 0.14848916 3.512639 -0.43484274 -0.43035504 0.55956244 -2.3366852 4.450693 2.2102194 -6.390772 -10.084703 1.8684864 0.70132774 -1.1282145 -1.9647442 3.0631413 0.61266094 -0.54821646 -0.8513974 4.960426 4.6383843 4.0449257 7.983835 -3.1206126 1.9852035 -5.036598 1.9902899 -0.17468339 2.3233676 4.182162 0.72397935 -4.3587356 -2.776837 2.7210333 3.7787545 -1.7576783 -4.248667 0.5423553 4.1675086 1.4188002 3.571764 -3.4646835 1.6455407 1.6052327 -4.7845564 -0.5936969 -0.7278906 -3.2853847 -0.18843752 3.943787 -1.4141648 1.0030681 -0.3603262 -2.468226 2.9690623 -6.4045496 0.16496387 -2.5856771 -2.4405837 -4.2826247 4.2926497 -4.115389 0.32224 -3.7011838 -0.15067743 2.9312112 1.0540268 6.3090353 -0.80109346 1.6789792 2.7509022 2.1548934 2.1562488 0.7524532 -0.4919242 0.7288547 -1.155743 -0.4746439 0.32095948 -1.7129983 4.8082957 3.1669405 -0.4549789 0.38581264 4.914285 1.1086011 0.63959944 1.5364943 -7.7275915 -0.24655671 -1.1468158 2.682807 -1.9474273 0.302672 -3.0473442 4.313181 0.8246623 0.3091707 1.93466 4.908395 1.0540551 -3.5993006 0.048234418 1.5637057 0.17739293 1.8372095 0.23820221 1.1336548 -0.66972864 0.99256724 0.20762666 1.0279722 -4.4126472 -3.5299883 -2.9635859 7.4230304 -1.0480666 0.28276423 0.16348773 1.994391 0.117677614 5.194985 -0.15234661 1.3651444 -2.284284 0.7232933 -4.699523 1.1440067 0.12879711 3.5250313 1.7820114	N(1)-aminopropylagmatine(3+) is a guanidinium ion obtained by protonation of the guanidino as well as the primary and secondary amino functions of N(1)-aminopropylagmatine; major species at pH 7.3. It is a conjugate acid of a N(1)-aminoaminopropylagmatine.
160007	-1.7734684 3.6382532 -2.6972656 -3.9601545 0.41988423 -7.17067 -1.1770685 3.124223 -2.6720994 0.9686103 4.9218736 -8.502637 1.88616 3.7077618 1.3172722 -1.447692 0.83175385 -0.0037248135 -11.86317 5.7217517 -5.253092 -6.4814014 -2.3605285 -6.7842984 0.16577983 2.078007 0.68180436 4.899063 -3.830275 -4.6226573 -0.7279495 -1.8356707 4.231517 5.717954 2.1193626 4.4948387 -1.7114578 3.4455483 2.1435766 4.286646 -2.366083 -0.013862934 -0.09809716 -1.8965311 -5.287112 0.052275017 3.517593 -0.61713946 -2.4680045 5.38995 4.845764 1.6739483 0.58582735 4.1677938 1.718173 1.0306605 -1.6881652 -1.3270447 -1.409189 -3.125276 -3.7211068 -5.305791 3.4222565 6.0612392 -4.885106 3.041139 2.0066712 2.946421 -3.1979673 4.5000362 3.2251377 2.751787 -3.5497422 -0.56891173 -3.321134 -1.5220474 -4.026666 3.3304276 2.8908262 6.2585917 -4.10342 -2.9219465 -0.23115109 2.1664522 2.0115843 -2.5438776 -0.754479 1.8799024 5.2995186 -0.8387644 -1.4897381 -1.6179321 -0.84277207 3.0539553 -0.28291684 1.6691947 1.0657271 -0.88548934 -5.555668 0.5393084 3.0745735 -0.5604097 -5.224371 -3.0658188 1.3568999 -1.4307442 -0.6043112 0.5278547 -0.37245464 -0.44545352 -2.327719 -3.8063545 -4.701961 -0.5283076 1.1225971 -2.6023967 3.2855568 1.353739 3.2353125 6.2270083 0.43957287 0.619341 -6.3917823 -1.6020119 3.9102666 -3.598535 6.4901166 5.9252014 -2.804121 -0.079597205 6.7873225 2.052687 -5.9352984 2.8940392 7.929825 1.600425 -2.804673 -0.99969965 8.693531 2.520844 -1.559201 0.27282515 0.70307255 5.708568 10.380966 -8.150298 -3.490097 4.0802555 -5.9957137 1.9728744 5.4574404 -2.3437176 -9.867418 2.515938 -2.1991582 2.7727885 6.3902426 3.869455 1.3760235 -4.307019 -5.0845523 0.9200182 -1.7684603 -4.923868 3.2282596 -6.566519 12.149876 5.071428 -1.4727752 -2.2601714 -2.394772 2.2393656 4.7333975 -1.2602226 0.09589416 -1.4171796 10.902076 2.6487145 -6.2323704 -4.3862348 5.817917 -3.9422395 -7.6213927 -1.5310993 6.209131 2.6992404 -4.8627644 -0.55623007 2.5707912 2.4572036 6.8803473 3.7316287 2.4768803 -4.6969037 -5.3014717 1.7156289 0.63476974 -0.1386064 1.3639841 -4.0006666 -3.4906914 -6.295616 1.8612787 1.8270105 -0.28804153 -1.2220006 2.283498 -1.319066 6.173788 1.8092813 0.18932125 4.747028 0.46156356 1.1588634 3.834628 2.004573 -5.174755 2.2452388 3.8565135 -1.677038 -0.9630414 -0.6684718 -4.641015 3.4261887 -10.211044 0.22784078 -0.2818198 -1.1090088 -2.8917384 0.921274 2.9017277 7.4716454 -2.7367756 -3.422326 -0.730171 1.9538038 1.1693118 -0.38182762 0.03686914 -2.1549497 1.2582779 -2.7133064 -1.1372404 -0.43069085 1.2278724 -3.7738166 0.9696861 -2.466785 -3.0052314 2.5085468 3.9280303 4.7900424 -0.4672698 2.1149337 -3.8369043 -0.18887256 5.5785766 -7.2526617 1.1764497 -1.3685172 0.024315417 -6.379547 -3.0878623 0.87144464 -0.69133276 0.2912018 6.0506196 2.2071197 4.7451015 0.4137597 -0.22686434 -0.03769223 3.0195858 8.151801 7.943646 -1.8539426 1.653863 1.8156854 -0.8030766 -3.1067476 -6.9925246 -4.7591634 -2.5624642 3.9041219 6.708682 -3.647687 3.135145 0.9188034 5.6059885 -0.109121144 7.7450924 -1.0378823 4.999944 -3.234584 -0.15760934 -5.0184655 2.4495578 0.66912216 4.372938 2.1865966	2-S-cysteinyl-DOPA is an L-tyrosine derivative that is L-DOPA in which the hydrogen at position 2 on the phenyl ring is replaced by a cysteinyl group. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a member of catechols, a S-organyl-L-cysteine, a L-tyrosine derivative, an aryl sulfide, an amino dicarboxylic acid, a diamine and a S-conjugate. It derives from a L-dopa.
42626432	3.711015 18.086367 0.87977016 1.7166994 6.053066 -24.22411 -5.9661837 8.996527 14.643232 6.975277 8.02329 -12.80261 -7.6665273 16.899063 7.2910323 -5.444669 5.214812 -2.3966327 -30.498005 12.278211 -11.33613 -13.270363 -22.71789 -5.127082 -14.159664 4.000108 -3.7346299 9.30603 1.7366385 -10.551163 4.210021 1.1535122 5.8813205 9.719859 22.083073 -1.673147 1.56132 11.766461 3.6775506 -9.276615 -12.97993 4.268053 -3.2011867 -2.2839942 -11.653197 0.056219354 5.705461 1.2573035 -0.7228933 10.105287 15.453873 -6.2725964 9.98988 8.222688 15.010211 -3.7477906 -4.8428926 0.17884056 -10.3592205 -6.4190044 4.3793225 -8.532817 4.7457514 11.582493 -7.561614 -1.594909 4.055095 5.2911906 2.2804213 -2.0981314 2.2811747 2.001002 -12.636447 4.9042425 1.136559 2.2968478 -15.8982115 11.552171 2.350023 3.3575523 -5.469368 -8.755001 1.0557015 5.911521 -3.5818915 -0.80318594 14.771626 2.4418638 8.170797 -9.071978 -2.2744334 -4.140074 4.9898553 -2.507066 -8.03713 -3.61931 12.443791 -3.062341 3.5427456 -3.6600177 9.461097 4.254372 -16.814302 0.013049798 8.329829 1.500551 7.351675 1.994405 4.7677283 9.758636 -9.727206 2.019671 0.15160638 -4.472471 19.590315 -6.849142 -4.4914794 -0.010002732 19.213488 10.100712 14.339931 0.8507466 -24.121752 -1.3656126 11.310896 -19.034082 24.892315 9.187376 -7.2916093 13.445676 0.977225 6.6293583 -15.094101 15.913099 30.065506 2.8170779 12.456238 -0.9189846 18.350567 17.650368 3.4540753 -4.307869 7.534536 10.987116 21.069073 -5.4958906 -5.8232284 23.621838 -20.741413 0.07413846 14.7400055 2.9437094 -20.794907 0.06298169 -2.23434 5.46286 19.347326 14.440088 15.840885 -8.17177 -11.610516 -0.42218485 -18.210382 -2.4829545 6.8256717 -10.87395 32.237633 7.8682113 -10.5388565 -3.879004 6.7351484 4.78288 13.66437 -8.352116 -1.2591504 -1.4215903 13.841368 3.8570838 6.2864957 6.1156487 -9.428642 0.93076694 -5.765476 -4.854657 8.705329 -2.4342742 3.8471584 -9.064548 3.5655415 -7.5164304 13.572493 3.0753045 -0.76645327 2.0612206 -4.8069453 7.332326 -1.1835831 -6.481104 -1.1933849 -0.7087919 -0.81199056 -4.88231 8.110199 15.918143 8.787961 2.0565228 1.5355581 -6.664926 7.598267 10.59271 4.4957986 1.2460061 -4.3760376 4.327953 -4.8313527 11.910576 2.7993708 8.44881 6.9772973 -6.3803086 -3.8687763 -18.425022 -4.4325166 6.3015904 -5.8220325 -12.7557745 -8.159698 -6.339325 5.2116904 -3.123065 -0.69934964 6.2918186 1.392577 4.8237143 -2.5741882 -0.0750016 12.917969 -1.1276249 -7.796802 -6.077138 1.4924433 -9.955836 -8.717555 -1.6473507 9.878092 -1.5290823 3.2348523 -8.43588 -3.3031445 -6.454742 10.503096 6.0203686 3.8288321 5.017267 5.6137166 12.869089 -0.659071 -21.001026 -9.967268 -1.9773748 -7.985661 -4.6739945 -0.07806373 2.6051192 1.8794639 -6.3042293 4.443745 3.3721726 5.631744 0.5566745 1.7922912 5.207551 8.600187 -4.5479827 22.22756 9.395974 4.817798 -9.078377 -0.5682738 6.638553 5.1187506 -8.944405 -3.4210274 0.64154196 7.309211 -13.941499 -6.296736 -10.689956 7.433051 -3.6618547 6.008639 -5.0253415 14.902865 -5.4493413 4.656393 -11.994935 -4.1681952 -0.4498575 4.2167215 4.267088	ADP-D-ribose 1'',2''-cyclic phosphate is a ribose monophosphate. It derives from an ADP-D-ribose. It is a conjugate acid of an ADP-D-ribose 1'',2''-cyclic phosphate(3-).
122391304	2.661811 3.6319282 2.0321531 -7.3121657 0.59263283 -4.2782607 -2.7793596 5.3505626 -5.4898186 4.3946824 5.5231104 -5.6412277 2.6989126 -3.9103904 -1.4326912 -5.409063 0.45912978 4.3260746 -7.575186 0.57902837 -4.9930787 -4.706104 -1.0679446 -11.502507 -2.1764908 6.906941 3.1011674 7.544244 -4.9549828 -6.8194723 -0.7345197 -5.791489 -0.45962045 6.03448 6.4510922 5.655954 -2.273216 11.660262 -1.1483065 8.445619 -2.1292453 -7.5334973 -0.06664556 -1.3937078 -8.812475 1.6500862 -1.4833263 1.9312236 -1.9662149 4.6841297 6.8683667 3.5274222 6.106231 6.003945 3.971016 -5.505002 2.1737773 -1.1751341 0.28654817 -3.2535925 -0.19138044 -7.3406124 1.0476851 9.07545 3.9107718 1.0055685 0.8237025 -1.2431055 3.6899776 -2.9760156 1.5522108 -0.31030214 -5.3624945 3.2780838 -2.9390488 0.3625881 -1.8484936 3.5583386 1.5942831 1.3389391 -5.7819486 -3.310283 -0.4517316 6.499857 2.2946215 -0.94513875 0.31222397 3.0540402 8.190277 -4.790319 1.4804041 5.6267385 4.7935214 0.50101095 -0.33531398 -0.715606 1.5901061 -0.54639405 3.1133783 4.5408177 4.188614 3.1338618 -4.875138 -1.3240942 -6.884913 3.704779 0.23043354 -0.66265845 3.1702182 7.364375 -5.090732 3.397204 -8.089274 -1.4422648 0.7337171 -0.5219869 -1.21699 3.55032 4.0954475 8.163998 10.521845 0.9418614 -2.761042 -0.73532414 3.7533193 -12.766661 6.541006 9.6022625 -0.21211405 6.65907 10.046452 -5.7346206 -3.5880802 3.6252668 6.089291 -2.5657837 3.0176759 1.0477453 12.982503 0.91198367 -4.0463605 0.2995273 1.1663649 5.6391687 8.561941 -13.207323 -3.319091 8.50239 -7.0457473 0.65109307 1.585544 -0.7090963 -6.5880775 1.9516933 -3.4788136 1.7976724 5.4054565 7.7599664 11.970534 -1.6996832 -11.135973 2.9504333 -4.232508 -6.494141 6.6986294 -1.8799515 4.1273546 8.075271 -5.592837 5.649655 1.918326 6.240319 -0.15571928 2.1239786 -1.0959644 -0.6146125 10.715232 5.0041723 -8.924072 -10.030375 3.2408838 1.3137594 -4.0612097 2.2984788 6.377213 3.5901098 -2.9821606 0.65927947 3.5464506 7.670527 3.0173562 10.90347 -1.7969167 -1.0581386 -1.6569985 2.0133755 2.7698743 5.844788 4.2315364 0.45883602 -5.884316 -0.69910264 3.1540642 3.7511935 -0.14053175 -6.0043354 1.6282818 0.8548181 1.4921589 1.3396553 -3.6164577 0.39023066 4.2871003 -7.7454014 2.7323647 -2.0887046 -6.3706946 -3.822855 6.115473 -2.1117427 -2.1210928 6.994724 -5.439378 4.572874 -14.294877 2.3387165 -3.2600074 0.9041978 -6.29326 4.5627193 0.07214778 1.2166481 -5.516126 -4.7480164 1.9418657 0.98547477 9.182556 -1.2063705 -3.161262 -0.040063754 0.504254 -1.6539286 1.4685057 -1.9133705 2.3702357 1.621315 1.4738644 -0.8412239 -4.1309123 7.1641064 7.731868 -0.1372194 -1.2107787 2.0650043 0.51949537 -2.934693 7.7401524 -5.2498403 -4.9098096 -5.14774 2.7347553 -6.3120937 -1.5271688 -2.9787023 3.3170772 1.1313012 1.5031428 -3.4352248 7.550626 -3.320919 -4.818276 -1.9550459 3.5933597 4.057968 0.8633469 7.2743487 -2.3108904 -1.9131113 3.987949 -3.7501426 -5.90015 1.3714966 -2.287227 -2.1773963 7.7048297 3.7542336 1.6174798 -1.5417635 5.9532113 3.805161 9.389947 1.4306562 5.2863564 -0.21068752 2.2885723 -5.944518 4.3743567 0.87759864 4.295102 4.1566324	N-[(9Z)-hexadecenoyl]glycinate is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-[(9Z)-hexadecenoyl]glycine. The major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-[(9Z)-hexadecenoyl]glycine.
42613421	2.6257188 10.830015 5.7021437 -12.69143 4.043632 -17.344734 -4.7278585 8.939335 -4.413758 6.0676575 8.945529 -16.978176 -3.2883468 -2.0284119 -1.2448715 -7.189537 -1.9105217 4.0129557 -25.520077 3.8015673 -13.43976 -13.831015 -4.2559433 -23.556662 -7.9549694 14.6568775 2.624931 13.630609 -8.670303 -12.8182 3.4321718 -9.289067 -0.526386 13.910913 17.651506 10.202484 -10.887057 26.154411 -3.9948392 12.463933 -9.934289 -14.261269 -2.0339031 -2.810514 -16.891272 -0.08639225 -4.8299007 9.257242 -1.5361145 20.83953 14.252685 5.5496335 13.145279 8.629846 14.740744 -10.323351 3.2796242 2.9841728 -0.45822918 -5.889126 -1.833434 -21.569258 5.360415 22.253881 7.400264 0.43343836 1.0179564 -1.0673916 2.3625278 -5.667996 -0.5455348 -0.10233188 -11.112701 11.376023 -4.347623 -1.7504478 -8.047097 13.214361 0.5619999 3.7752264 -15.273563 -7.1928496 -0.729341 12.689072 6.392059 -3.0959485 11.2621155 7.030876 23.174473 -10.055171 3.856472 8.5760565 7.7405796 -0.8623204 2.6740842 -1.725792 5.219721 2.17989 7.3220444 11.77675 12.7665415 8.317678 -13.634583 -2.1622128 -8.368113 8.332415 1.2253445 6.2599835 5.488202 15.680007 -10.895254 9.648384 -10.716865 -3.9932294 9.481561 -6.810608 -5.35131 9.028322 14.396185 18.521816 21.955872 8.724256 -18.46491 -2.3166401 8.285621 -29.655304 17.53069 21.507772 -3.5816488 12.718467 18.153719 -7.415496 -11.187297 13.687811 20.272053 -3.2333555 8.424795 2.6692777 28.424314 2.799511 -14.664018 1.4966639 3.3746076 10.214243 27.674376 -26.97053 -11.2425585 23.32648 -18.037685 3.6575682 9.83405 1.3232076 -15.020055 7.3504663 -8.620205 8.457568 17.386261 20.711248 31.300184 -3.373461 -23.023712 3.358681 -12.98235 -13.345599 15.132997 1.8347692 22.826605 15.894425 -10.593308 12.406295 9.311701 20.056877 0.9943615 -1.4283357 -6.239279 -0.5118182 28.426447 15.506028 -22.662842 -24.470158 -2.9351122 2.896507 -12.6287985 4.247599 13.006185 5.8643737 -0.5142596 -2.8445992 10.727948 14.941291 7.181756 22.418375 -4.6535068 0.85969055 -0.28051034 5.6506834 1.2763983 12.430425 9.0450115 2.1364598 -9.924585 -1.4506832 8.336373 11.191443 5.463013 -13.2987175 -1.0070968 1.4931034 0.12128301 4.231756 -3.7686234 -3.4020648 4.8171673 -15.009372 -2.7713032 4.2540984 -13.547208 -1.8375275 16.056505 -9.581951 -6.577476 8.323474 -7.3938766 11.420824 -30.181488 -0.90148395 -12.48535 1.8030834 -10.028106 14.908553 -0.59450746 3.5713396 -8.742337 -6.0274234 1.4156302 -0.45914042 22.223951 1.8536811 -13.000399 -0.3658213 -2.5897427 -6.766281 5.63741 -5.2004685 12.025338 7.2601056 3.8843532 -8.271549 -7.359735 11.7617445 11.3621235 0.5700127 -3.9098163 7.5943656 5.3246846 -1.9237548 9.917849 -17.913424 -14.148885 -4.4716954 0.7108502 -11.752558 -0.092217565 -7.1129208 10.087585 -2.1285336 4.714294 -8.360126 17.50229 -6.952575 -7.3624525 -6.29483 0.4767082 3.5066426 9.7728815 24.357101 -7.6514606 -9.996223 14.673043 -3.2268689 -7.198151 -3.1194239 -3.1077511 -2.9288058 20.919552 2.9945583 -1.1179211 -1.9432442 16.433128 10.893021 15.810604 1.7152207 19.181831 -3.115038 6.8619375 -19.245142 6.89345 -1.7156737 11.153998 10.483568	N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxynonan-2-yl]hexacosanamide is a fatty amide resulting from the formal condensation of the carboxy group of cerotic acid with the amino group of (2S,3S,4R)-2-aminononane-1,3,4-triol and in which the primary hydroxy group of the resulting product has been converted to the corresponding alpha-D-galactopyranoside. It is a fatty amide, an alpha-D-galactoside and a monosaccharide derivative. It derives from a hexacosanoic acid.
6531176	-5.437436 5.367652 -5.0315948 -3.326545 -2.2456756 -12.29147 -8.617801 1.676753 -1.0093256 6.250845 9.282213 -8.661848 0.57485086 9.22566 4.5247054 -1.6887047 6.781815 -0.46311462 -18.123722 7.8746805 -4.989349 -9.349535 -5.6628237 -8.722178 -4.9136367 -2.67649 1.258028 15.717943 -1.4872488 -6.400279 3.0848706 -6.498116 3.3530536 7.270186 7.4584174 4.828357 1.6902173 4.86282 1.1141076 0.07873238 -4.321198 6.519362 0.78716344 -4.6857023 -3.6256819 -11.262546 6.63956 -3.784764 0.9033947 10.186635 12.034348 -2.460219 7.620248 6.1213503 2.3470168 0.1818814 -5.920025 -1.5208323 -5.9734497 -1.8776538 -0.46482491 -3.985709 -1.9485047 8.96193 -3.8511531 2.1277025 5.883621 3.0741687 3.964182 2.5618632 -0.53529036 2.8075917 -9.592299 1.8342042 -1.9199654 -3.1585627 -15.145609 14.250224 6.8170786 9.837148 -4.9878135 -5.7276173 1.6254959 5.418754 0.9610135 -5.083198 1.3644744 -6.076569 15.44235 -5.20025 -4.150118 -3.3913136 0.29740572 3.692984 -4.9865 0.7917601 3.33417 0.73477054 -3.8995566 -4.6019163 2.9782572 -8.164243 -12.842405 -5.880344 7.867764 3.91616 -0.5814476 -8.948336 -0.043092955 5.827508 -4.5463247 -3.6699452 -8.7546835 -3.7467706 10.337705 -6.517164 1.8832172 5.0510335 5.943269 7.438856 3.5775442 -0.8604975 -5.4810314 -3.4671838 11.70442 -14.9829445 16.036766 8.154555 -3.9146934 6.0403824 7.098581 2.2124388 -14.595561 10.511347 14.535449 4.345665 1.0805148 -3.915876 9.746076 11.641438 -1.79122 -2.454559 -3.4243917 7.682651 13.423797 -12.402581 -2.4798381 6.7933006 -12.292149 -1.0785816 7.6679306 -2.8482733 -18.501263 5.083184 0.053479202 -1.3669093 11.036341 2.8351982 8.747421 -11.665416 -12.744249 1.5814085 -6.7064595 -4.1971016 6.987652 -5.958916 20.8173 10.897299 -10.620456 -6.6124196 1.3787621 5.385039 10.060454 1.4499027 -1.25426 -5.854484 6.9622126 8.055718 -6.226057 -0.23906404 3.7258284 -0.24097413 -10.877705 -2.4758625 5.415109 -2.811447 -7.4829116 3.3091664 1.364268 1.6751488 8.601037 0.14174893 3.1363268 -0.7671964 -3.8629491 0.1705769 7.420736 -1.336899 2.4316745 2.2490082 -1.491962 -8.877086 3.624186 12.141196 0.41475824 0.6308117 3.145651 -2.4445884 6.7053647 5.3286195 1.2414685 2.3038235 3.619128 -3.117826 4.207917 5.7467456 -2.4889138 -0.19853583 -1.319148 -1.5614152 4.642487 -8.136369 -9.862963 2.450871 -10.38921 -0.9922605 4.4615297 -0.40002924 -1.8196374 -1.5082468 1.968375 8.184607 1.4615055 -2.295623 -1.3444963 3.1548502 -1.1809893 -1.7312067 -4.440474 -4.041989 -1.7593976 -5.4537163 -6.220379 -1.3475145 2.7094164 -3.8096235 3.9690907 -0.8693966 -7.7291155 -1.1036578 7.1636004 7.9598317 1.2438672 1.703967 -5.5303955 2.4211323 4.9337487 -9.790719 -0.6557838 -3.7251468 -4.2398148 -7.605365 -6.971054 0.7626045 -7.682345 -0.52490425 -2.1513913 4.905382 5.1516824 4.948995 1.8128202 -6.6508465 4.400186 9.594989 12.247857 -4.9913907 2.084431 4.7419167 0.18159202 0.43240824 -16.492998 -4.166638 -6.2287383 10.344966 7.647761 -6.060981 2.1557567 -2.394689 8.576784 -0.815895 6.0232196 -1.950597 12.233075 -3.6451302 1.4666945 -12.812503 2.3049653 -2.5254357 0.33752292 9.051174	UK-2B is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-4-methoxypyridine-2-yl)carbonyl]amino group at position 3 and a (2-methylbut-2-enoyl)oxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is a lactone, an aromatic ether, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide.
44263324	7.0474195 6.077132 -4.471096 -3.9934826 -5.2733626 -4.3012056 -5.3712387 -0.49656227 -1.0179183 7.4071655 7.147912 -10.023104 -1.2038711 12.813183 0.75425464 0.1483838 8.6018715 -2.4172485 -6.729611 5.104612 -9.320713 -6.942618 -9.03278 -2.817708 -8.361223 2.6923144 0.5516622 18.227703 -1.7274088 -5.7717085 1.9092178 1.0416821 -2.7416263 7.161404 12.234588 1.2070665 -2.4333167 3.1727326 -6.9168363 1.7511812 -4.3350773 -0.99722636 11.262753 -2.5346375 -4.5325265 -4.428453 4.282653 -1.7223523 -2.0063272 5.085444 5.7950954 -2.7927713 4.001435 1.3666304 0.8903088 5.705566 2.6981738 4.514558 -0.88439935 -1.3810995 3.20114 -9.015592 -2.4990816 10.945178 -2.0260153 -0.8852672 3.5831618 4.822271 2.2804723 -3.7167006 -4.4665537 3.0868623 -5.885784 -2.7702737 4.5860047 -5.1299095 -1.7816757 12.651255 6.4415665 5.707321 -3.5437598 -0.79887676 -1.4650089 9.492605 3.957763 -7.1272206 3.6725657 -5.168975 17.701303 -7.653478 3.733552 -2.1965184 -4.1798797 0.46999118 -3.5793607 7.5595326 -3.2822125 2.67101 -4.7804327 0.4837792 0.5576294 -10.031491 -8.231975 0.33801094 4.5560927 4.5351343 -8.61681 -6.3962817 -5.544257 9.162628 -9.076639 1.6127168 0.7793558 -0.56057394 5.1879916 -5.153395 -1.2293991 -1.0010678 6.3843102 10.65926 4.1126833 5.022201 -4.187039 -1.3733919 7.2587647 -11.762726 11.031241 6.4294305 -3.682717 7.808928 8.160867 -0.15589142 -11.011195 1.25634 7.991665 1.6089759 4.923803 6.017302 10.059253 6.761843 -8.034217 0.23079073 -0.17669472 7.597839 -1.0688621 -6.2008247 -7.111249 5.1757383 -3.9970691 -0.9390061 -5.7006783 -4.4873266 -9.299617 4.769366 3.8382602 -5.69733 3.9193141 4.403737 5.999458 -3.517888 -5.252006 2.660718 -7.628021 -6.7289453 -10.874107 -2.5242848 6.248592 2.224303 -2.9350562 -2.5451877 -2.80012 5.1730013 -0.4065822 2.462336 -4.354026 -5.1139936 -1.2354548 9.331614 -5.3932886 -0.91539776 0.067204386 5.9978538 -5.9794464 0.11962587 6.5092497 1.78823 -2.3491583 3.196036 2.588097 6.311552 6.6841087 8.314649 5.7959895 -8.4401245 0.96628845 1.2416909 7.367786 1.4556481 2.763497 3.6210442 3.348472 0.45010144 7.0527296 8.335011 4.1888533 5.0141697 4.418885 -1.9733723 1.6292996 4.7859693 0.27401793 -3.0040884 -5.0083404 -5.5856724 2.2435946 2.1449084 1.0739392 -4.2755427 -0.8160696 1.8775312 4.8524547 -6.159469 -4.9790573 0.4676478 -3.263995 -6.9236135 -1.9909563 0.5115904 -2.5860474 5.8445616 0.8164196 -1.2339493 4.0464387 -2.675626 4.710346 2.5677164 4.461112 0.73636353 1.237647 -8.197098 -7.7951584 -2.3611875 -4.2876596 1.7897978 -5.5690904 0.6907402 0.4585582 5.117336 -3.1537764 -4.46692 3.7117252 1.7024677 -0.4589435 2.417632 -2.080985 5.9032903 6.4482126 -2.8343651 0.9724961 1.7202528 -5.7782755 1.6725864 -5.793363 2.1697724 -5.7164693 -2.5840173 2.3230762 -2.3373973 6.2104836 0.0654321 -0.78884625 -4.0973616 -3.9241743 9.648232 7.731294 -1.9674077 0.19729675 -0.23550351 -2.6564026 -9.541845 -13.549025 -3.006751 -1.5728877 2.130286 3.4392238 -7.4740343 -11.595639 -1.1790134 11.057446 4.5530343 4.365326 0.5329143 11.963416 -0.88563323 -5.067879 -13.75167 1.4935637 -2.9593635 -0.50440764 6.3056912	5alpha-cholest-8-en-3-one is a cholestanoid that is 5alpha-cholest-8-ene substituted at position 3 by an oxo group. It is a 3-oxo steroid and a cholestanoid.
1017	-1.5810671 3.3535974 -1.9676406 -1.7060783 -0.65151 -4.6564045 -2.6485147 2.9340491 -0.5296429 0.54579175 0.7134249 -2.8629336 -0.31711748 1.6449649 1.8148944 -0.94502145 1.5899204 0.24934477 -4.353561 3.3195689 -2.2128005 -2.473635 0.10168246 -4.9570117 0.823033 -1.4251845 -0.09090115 2.099008 -1.5652448 -3.6531582 -1.0122788 -1.4474416 1.7960784 2.9774687 0.40186828 4.2883067 2.0141492 1.8976972 0.24760795 2.39386 -2.8203957 2.9765441 1.4830421 -2.2680156 -2.4955502 -0.17275621 2.5998628 -0.3981913 -2.0263548 2.052358 4.46618 0.21236344 0.5919732 2.7174745 -0.3917749 -1.2255415 -1.6402062 -2.7328577 -1.3575994 -0.29495054 0.18342774 -1.2320311 -0.22522129 1.6474639 -2.6639426 2.705021 0.359545 1.3304324 -0.6432567 1.7927117 1.3119154 2.2222414 -2.2910285 -0.51099145 -1.6308639 -1.1476908 -3.4016955 1.9990516 3.1592019 4.043484 0.45205307 -2.864128 0.88169134 1.1682913 -0.4866609 -1.6659114 -1.3800191 -0.047353543 2.5313427 -0.29932815 -0.5863304 -2.6140118 0.27876574 2.3439085 0.15427954 0.18612543 1.2635033 -1.8089094 -4.5710354 -0.67451495 -1.3842496 -1.6566315 -3.1617568 -1.7233611 1.9613506 -0.14133166 -1.0857885 -2.0345933 0.25527558 0.42279887 0.08546062 -1.9369379 -2.4774787 -1.4348322 2.2979925 -1.4681416 2.3277798 2.1698859 0.91191673 3.5171738 0.6236295 -0.8111208 -2.6908498 -1.4435842 3.1081405 -1.8456709 3.3392866 2.9696658 -0.2943817 -0.23513636 3.17761 1.6373181 -4.992591 2.0880363 3.3515823 1.8745441 -1.3111407 -2.8902698 3.0102475 3.5816565 -0.6046751 -0.7200607 -1.6070869 1.5430582 5.8505044 -5.052568 -1.5749675 1.4042089 -2.4422493 1.6057509 3.6459904 -3.2267637 -5.501661 1.095731 0.7371584 0.09976536 3.6314569 -0.3902309 1.3517635 -3.701438 -2.0943651 -1.1847863 -1.5808516 -0.28153408 2.1564043 -3.1999497 6.361374 1.9476336 -3.537454 -1.5878994 0.4533622 -0.8855188 4.210491 -0.45416868 1.7268937 -0.7161317 3.9094512 2.0377572 -2.5551198 -0.64435995 4.613401 -1.7725594 -4.147884 0.14726888 1.864421 0.5433413 -4.1858687 0.76969516 -0.6283362 0.2360847 3.730938 -0.75115323 0.7183267 -1.0034438 -3.6657057 -1.3691412 2.4791653 0.27847424 -0.47397098 -1.0991518 -2.3866866 -3.3991122 -0.34593087 3.3460937 -0.84485185 0.15306148 2.9435496 -1.9560039 3.9846807 2.9497664 -0.6918852 3.505688 0.63806033 0.23974705 4.9326973 -0.22418344 -3.2664018 -0.3132887 2.0596218 -2.319278 0.11142391 -0.9115155 -5.1002445 0.11655769 -4.8516 0.38680333 1.3225832 1.3425952 -0.059824318 -1.3471701 1.1287168 5.6111383 -1.0580356 -1.1038942 -0.84457076 0.25215393 -0.8346686 -0.25975198 -0.6925035 -0.48274988 -0.37082896 -1.7952516 -2.1394691 1.4795002 -0.7134251 -3.999117 2.315313 0.6131487 -3.1910777 0.83613044 3.2562528 2.460528 0.9385853 -0.8776527 -2.3496041 0.046054535 2.9599767 -2.979683 1.6317332 -3.268779 -1.2336359 -2.144876 -2.9355712 0.5196294 -3.546944 -1.5678113 0.79042894 0.5142702 0.6825625 0.79989463 1.6130608 0.3645003 2.0260983 5.9121447 4.4797044 -2.0456865 0.6282341 1.7624902 -1.348428 -0.7015048 -3.4844892 -2.0816622 -0.51940703 2.2916412 1.5033829 -2.0331504 2.3070576 -0.62508905 1.5672381 -0.47097075 3.102104 -0.9848249 3.0337853 -1.6894006 0.32843995 -3.1315079 1.5504173 -0.47677255 1.8151355 3.835966	Phthalic acid is a benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a phthalate(1-) and a phthalate.
71464591	-2.762192 5.54702 -0.15757008 -10.461228 -1.6610472 -12.347545 -1.9059615 3.4918478 -4.531934 -0.6941681 4.8788815 -9.842803 2.3033733 -0.6605016 -0.7870028 -4.3968916 -2.0637503 -0.9511302 -11.408914 6.8104706 -11.242949 -6.435465 -3.0058458 -7.9214525 -5.7406316 1.4704663 4.518206 5.5664935 -5.3424788 -8.663319 1.2279259 -4.686306 0.9417295 8.177509 4.12373 6.2318044 0.15312919 4.639254 0.6246396 11.331447 -3.4826183 0.14182696 -3.3546524 -1.6389475 -11.926446 -1.6787554 2.7785025 2.642981 -2.8477023 7.6047697 8.104276 4.186392 0.9099956 5.734044 6.14509 -0.7844591 6.1040773 1.5843049 -2.0931573 -4.135632 -1.6191183 -6.4105988 9.375332 6.2027884 -9.299874 5.530974 6.81269 4.7850013 0.2346695 0.41736552 -0.10557701 9.671799 -10.249077 -2.5549858 -5.5786996 0.5537491 -8.029084 -1.7225044 2.202792 11.283321 -7.9889207 -3.7295945 -2.8561976 8.797846 5.7480288 -5.2071 1.6309831 5.6832337 7.5469456 0.53611755 -4.148671 -1.3508047 -3.025324 5.8744 -1.8261814 4.1614504 0.6091229 1.3444384 -8.404222 1.1591313 2.21785 1.0920534 -5.0376253 -6.42259 1.3408227 -6.740648 -4.1155295 -0.67925626 -2.8749917 7.329838 -6.306225 -9.32696 -7.789771 1.7236156 2.6362512 -3.2110627 5.273649 8.236656 4.3319364 7.4539123 3.479281 -1.9132142 -7.162909 -0.6074462 6.7035 -8.8611145 14.367912 13.069556 0.5596628 2.2809136 13.74084 1.8052508 -10.110097 7.581418 9.399404 -1.405669 -4.069025 -3.4957998 16.637108 1.7351446 -2.018497 -4.27048 1.9653643 8.129976 11.948322 -15.204557 -1.5046283 4.619619 -9.173852 -0.5225329 3.125247 -1.0445259 -10.306607 3.1249254 -0.2254727 -1.6622238 8.728157 3.8096673 8.13554 -6.3657775 -8.980017 1.8648503 -4.7357507 -8.971585 1.8593022 -11.605453 14.446898 4.129544 -4.6629004 -0.32548854 -5.556241 6.2294173 4.8992414 1.6614137 -0.71786577 -5.711376 13.562212 11.603983 -11.497511 -15.081023 8.698341 -3.6907592 -5.704889 4.2110515 9.964985 2.2240329 -6.0298414 4.179866 4.420848 7.2595496 14.609745 8.740576 3.7818549 -7.7239556 -2.9112792 -0.575023 4.787355 2.3255444 1.8253617 -4.4017596 -3.7370505 -6.081918 3.6341205 6.0224323 -3.346405 0.0072444975 7.900448 4.5170565 8.761366 7.1035805 4.28437 1.6874487 1.6483368 1.7823765 5.0604525 5.6153607 -9.018343 2.1887178 4.187879 1.1655333 0.8465786 0.31037188 -7.4819884 2.499215 -11.949826 0.9651741 -2.1652856 2.2536366 -7.1921806 4.6710343 -0.43181565 5.792335 -9.035228 -5.1465693 5.162595 3.75792 4.8575597 0.3850342 -0.6803963 1.9454626 4.3560977 1.2391 -1.8882793 -1.6164231 4.2583222 -5.6256914 -0.524202 -0.33689433 -6.653961 1.6532538 9.893643 5.105929 -1.253205 4.9151487 -6.4888268 1.8670902 9.688929 -4.7196536 3.7954938 0.0012040511 0.7571305 -6.720173 -3.010819 2.032148 -0.3140379 1.9377991 4.085654 4.644044 7.392935 -4.4787126 -1.8670717 0.22785644 3.0263116 7.8964057 11.241353 -5.8477464 0.828187 1.7996026 -5.4612117 -2.927248 -6.448187 0.24387431 -1.5500469 6.5901704 9.453584 -2.145298 0.9012097 1.77524 3.7565587 -4.760455 14.4444475 -1.8138742 6.6092267 -8.021704 -4.515703 -8.5468445 -1.0721437 0.042323228 5.945539 2.9372616	Ala-Val-Asp-His is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-histidine.
9543695	4.4834595 9.4824295 4.5700393 -12.5996475 1.0551968 -8.945053 -6.9670997 8.007803 -10.354248 7.2982187 12.803056 -12.364019 3.8364794 -4.85681 -2.3935566 -6.7684426 1.1618276 10.753101 -16.832262 -0.39087802 -6.818807 -4.0078597 1.843379 -20.232965 -4.829195 10.810117 1.0420897 15.767743 -9.9789295 -9.882186 1.9484395 -9.642936 -3.9862082 8.878986 14.658727 10.156844 -7.2639956 22.307589 -2.1822486 11.639843 -2.8080962 -15.067408 -1.9868131 -5.620876 -16.768488 0.54765916 -3.874677 6.7573075 -2.6665597 11.452211 13.149763 7.5120096 10.569386 9.357692 7.4291716 -12.145865 1.9288183 -1.712977 0.027730525 -5.674767 -2.9050484 -18.08117 1.0115476 21.740438 8.740813 1.9571743 0.6555515 -2.3051593 8.301128 -5.562388 0.6789293 -2.21645 -8.478459 8.994951 -4.1471524 1.6400597 -3.7516909 12.179337 3.9405124 3.4879758 -11.071109 -1.8968368 1.1027913 13.404762 4.4517384 -0.18999895 4.8910594 5.583436 21.283436 -12.24366 5.033603 9.425731 10.736095 -2.2508907 0.14377135 -2.0493205 3.3379543 -0.08214026 8.984232 10.720143 9.132819 6.3419185 -9.025742 -1.8068084 -16.083883 8.738745 2.444721 1.4506179 6.1433477 15.282945 -7.4823675 7.347442 -15.403978 -4.32284 1.1100546 0.85348076 -6.269788 8.359326 10.911039 15.238762 20.80064 4.845305 -7.108857 -1.3175071 9.076272 -27.594893 13.765292 20.483528 0.75954604 13.591538 19.238363 -11.8796835 -7.4675884 8.054471 13.851487 -4.3857565 6.716552 5.0038133 23.020233 2.5685487 -11.387116 1.5246699 1.0255083 7.736256 18.840696 -27.032951 -8.118267 18.717169 -14.657297 2.079088 4.020241 -0.00594081 -13.436544 4.565482 -7.967679 5.9111795 9.000523 18.014183 26.858082 -3.2119281 -19.267128 4.777365 -8.499863 -12.430381 13.585828 1.599773 10.376442 16.645782 -9.1337185 13.281238 7.407961 14.715583 -2.6976275 3.3476307 -4.1568036 -0.11509146 23.619316 8.8281975 -19.997175 -19.543161 1.9532338 2.5835662 -8.547948 2.796533 12.270747 7.129006 -4.057977 1.2782271 8.911514 14.369823 3.5926852 22.617275 -2.8088787 -1.1558644 0.46680522 3.0271595 5.284937 11.722598 8.986593 3.9491222 -9.986409 -0.5954299 5.9559875 5.7271323 4.2019205 -11.856427 1.5821407 -0.90922534 0.98108745 1.6432071 -8.426089 -0.27089337 9.968522 -16.409122 1.4043725 -2.3286316 -8.922887 -5.7569704 16.071642 -6.152057 -6.2852902 12.883929 -10.424199 9.451749 -31.360035 5.6942606 -10.096157 0.9695867 -11.028327 11.305159 4.039128 4.015327 -8.193237 -10.125271 2.9400713 1.9659293 20.898317 -0.7826709 -10.270741 -1.3813369 -2.3429542 -4.1702323 5.703422 -4.473431 4.496228 6.0996256 2.6537914 -2.927864 -6.9804163 15.705637 11.875082 -1.147606 -2.9222612 1.6298463 4.831051 -6.724013 12.426325 -11.972912 -12.016081 -7.369069 4.3006005 -10.347309 -1.373839 -7.633206 9.78479 0.28464055 2.486859 -9.74462 13.658027 -6.109195 -9.033152 -6.1700764 2.3170817 4.8017797 1.5597254 21.812708 -6.5542088 -6.670558 13.242922 -7.2402873 -9.976025 1.4178259 -5.930249 -2.7166142 14.96609 9.395483 3.4282556 -5.698208 11.608806 10.403911 13.83601 4.22363 11.517907 -1.3068358 7.7951846 -11.394937 8.571502 -0.7245532 5.852103 8.455693	1-palmitoyl-2-linoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid and a hexadecanoic acid.
15938963	6.1738586 11.62486 -1.3792489 -3.8554006 4.4509163 -4.420779 -4.414487 9.076649 1.7364948 5.316836 6.7463365 -6.3686495 0.55525875 13.239058 2.7912257 -7.65866 0.93607575 1.6079993 -11.914044 4.3955636 -6.666028 -6.9134555 -8.907913 -3.8572714 -7.7486753 3.5507517 -2.7930017 7.3673625 -4.55349 -6.4490385 -0.9350792 1.2958416 2.65631 5.486327 8.02212 4.587424 2.4939752 6.6384726 -2.1455624 -3.4562554 -4.7859216 0.652539 -0.5501512 -5.3565335 -7.6869693 2.9926605 8.7781925 -4.6967306 -0.30415106 -4.062383 9.457985 -4.0902414 6.7614455 4.5638847 4.627123 -3.5328112 -0.5666215 -6.640298 -7.253234 -5.960827 1.8364005 -4.3521314 2.9365263 5.0488434 -0.5418078 2.3552814 -1.9063164 -0.64507633 0.6885781 0.4325445 1.9935327 3.4970095 -9.938594 -3.2512345 -2.4992306 1.7334725 -10.334574 4.476427 5.8563075 5.199129 0.896503 -5.458222 1.7076873 -0.519473 -4.533862 3.7444901 7.655733 3.2326925 8.439738 -2.7958665 -7.381356 -1.2431116 3.1474066 -2.6498702 -4.993533 3.0065014 7.804729 -0.3455212 2.393248 1.8056911 4.8156915 -2.0596056 -6.0897355 -1.7684735 -3.2960837 -1.6643806 4.0561066 -4.787385 5.5475516 6.7429366 -6.727104 -2.2936244 -7.442032 -3.671188 9.419957 1.659275 4.0597157 -3.1040347 3.9247715 7.186978 11.623488 -3.562881 -13.367956 2.2904859 6.4719973 -12.805808 14.256601 4.556281 2.6210053 9.690347 7.0327315 0.37694663 -9.646115 4.637618 13.207074 2.3811302 6.527145 -1.125398 11.134815 8.5139065 -2.0854905 0.53541595 -1.6072388 5.1341558 9.474888 -9.905454 -0.8996258 11.701991 -12.239719 2.8940337 8.751011 0.6645768 -15.012777 -2.930007 -2.1117084 1.152147 7.5901103 8.645288 7.358695 -7.646751 -0.7018175 3.0727875 -11.783092 -4.5005 5.3016715 -7.612764 8.930545 4.310603 -3.6094503 1.1270623 4.97659 3.232367 7.4700513 -3.2074142 -0.44926426 -4.1940107 8.754186 2.4047415 5.236868 -1.7445198 1.2151964 1.0410502 -2.0509775 -7.7141857 4.911422 -2.172961 -2.347859 2.6040313 0.7599803 -1.9117988 11.488004 7.559643 -0.25365272 -0.7554635 -6.1322966 -3.2005148 -1.8308505 -3.725164 -3.5350485 -2.7566109 -3.2995288 -8.089021 6.302635 7.2058206 2.187509 4.7283945 -0.24109203 -2.168396 10.353563 6.590049 -0.67161804 4.7098994 2.354001 4.808758 -0.9664107 2.6385767 0.9228245 7.796425 5.646169 -0.8601476 -0.9991952 -9.440544 -6.3226995 0.7801943 -7.8065066 -6.520008 3.32898 -6.0574703 1.4735471 -6.021243 -1.2008872 7.973115 0.50515246 -4.626554 0.72977036 -0.7022133 5.478268 -4.127637 2.8728282 0.124411605 4.557586 -5.304704 -2.8197932 -4.2627563 5.7389474 -0.2530391 4.092985 1.5321733 2.5541313 0.7101516 1.9297701 3.7898083 6.0388317 -0.50916576 -0.5374592 2.793439 2.1630836 -7.5912614 -1.4395367 -7.5788045 0.1501591 -2.680124 -4.2589726 1.4578 3.2229326 -0.76394904 -1.6201853 2.118648 -0.16011646 1.0909642 -1.530233 6.3713155 8.939205 -0.90890193 9.591583 -1.6516337 4.316178 -4.862235 -1.169179 1.4687426 3.8188398 -6.994833 -7.3488317 0.90801275 4.9162765 -6.6613445 4.2843714 -2.4442472 -0.15123275 -3.4182231 5.096282 2.0003097 3.6816142 -4.2028093 3.1384902 -6.319805 -4.202799 7.8249235 1.2410328 3.2051947	Thiamine(1+) diphosphate(3-) is dianion of thiamine(1+) diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has a role as a cofactor. It is a conjugate base of a thiamine(1+) diphosphate.
5282610	1.9926225 2.8911052 0.3110935 -9.4634495 1.8338461 -5.926232 -1.6473932 7.687402 -6.388856 3.2404413 4.511323 -12.305309 0.60059917 -3.9196246 -2.9379697 -5.1701717 -3.3174412 5.9210505 -10.126704 -1.2388465 -7.323153 -4.1642947 -0.4911064 -17.232126 -2.665633 10.079697 0.6663626 10.91729 -7.4870014 -5.798918 1.5200348 -5.844147 -0.69908535 7.829857 8.024792 7.683839 -7.6836643 17.601084 -4.1104517 9.8025055 -2.9628358 -11.533253 -0.8653059 -2.4461124 -13.781147 -1.2939893 -3.555285 4.166368 -0.4143628 8.719294 8.226263 4.5434484 6.890213 7.6745424 5.4735494 -9.417857 2.3161736 -2.1732237 1.6096505 -4.3125744 -3.0875034 -14.570113 1.8269122 16.241581 7.1834855 0.642453 -0.768532 -0.1746459 3.2662745 -3.212916 -0.5899389 -1.4456416 -5.8617306 7.3234453 -2.8154063 -0.7314027 -0.90053415 6.9616723 1.775254 2.5279617 -8.701684 -2.047897 0.015064193 8.917492 3.1342015 -1.2583196 3.9017408 3.734254 15.138852 -7.472083 2.174754 8.762563 7.0810604 -1.6679595 1.0802922 -1.0949004 0.6403868 0.03766854 5.333649 10.645657 6.3973947 5.782005 -6.1376147 -0.7097467 -10.83139 6.9996223 1.1254185 2.8556113 4.656231 11.280474 -5.552757 7.763168 -10.253213 -1.8519557 0.88794076 -2.175315 -0.19494355 5.0589266 6.547443 13.253018 13.526434 6.316932 -9.4501 0.11007865 3.227421 -17.485424 8.208756 13.122956 1.6516051 5.7276425 15.574928 -10.119427 -4.782099 4.1299057 7.014353 -4.004493 6.118897 4.701612 17.561022 -2.2852526 -9.797983 1.7634904 0.3314411 6.7270594 13.342142 -19.614485 -7.73502 13.175084 -10.299096 1.4196218 3.8759565 -1.8175004 -8.731925 4.6878815 -6.8238854 3.9873166 6.931144 12.974741 17.586224 -0.08166904 -11.456912 2.8634975 -7.0793066 -9.927076 8.350324 1.7688786 7.241117 12.142278 -4.969204 8.32833 3.941639 10.472062 -2.0222256 1.3066108 -3.5347662 -2.5332837 16.281837 6.608213 -17.586702 -17.807468 2.7498555 1.2264779 -5.539658 2.1153765 9.674552 6.795685 -3.4590728 1.6029664 6.761043 13.366195 4.14371 15.654629 -4.5946794 -1.878654 -1.5074525 1.3439236 0.86901003 9.769684 7.6251755 1.869773 -9.637373 -0.67326343 4.2157803 5.3753204 1.3268824 -11.409162 2.2163599 0.45640934 0.49316654 0.3934377 -4.6159043 -1.5485499 5.6012917 -12.198318 0.85323024 -2.3166428 -10.120152 -1.647591 10.969222 -4.6118755 -4.7578487 6.6133914 -7.0180483 5.5117474 -23.300762 2.7800448 -5.82 1.3706079 -9.627663 11.015998 -0.4216057 2.7069392 -8.730466 -5.478122 1.1763191 0.40677732 13.718607 1.135937 -4.662661 2.1868575 -2.7336755 -3.8385482 4.10828 -2.6375399 4.11063 4.3150053 3.425105 -3.633826 -5.8909607 8.156764 7.8605676 -2.0721114 -2.4536462 3.4021723 0.7686589 -3.7303677 7.2655754 -9.30425 -8.982116 -4.861184 1.3752933 -7.338533 -0.7324454 -4.271573 6.36747 0.291515 1.1364354 -9.466602 8.843543 -4.0604978 -7.4707704 -5.7218933 1.6842687 3.9290195 0.6350726 13.137842 -5.0174966 -4.7129827 7.880064 -6.8343024 -8.468204 -1.3993382 -3.5277507 -3.8237047 10.588013 4.507889 1.0480363 0.5625188 8.32515 7.185253 11.160882 3.0064263 6.9320884 -0.6490307 2.8128324 -10.16965 7.6094246 -1.2705187 5.955481 7.1135683	26-methylheptacosanoic acid is a methyl-branched fatty acid that is heptacosanoic acid substituted by a methyl group at position 26. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a very long-chain fatty acid. It derives from a heptacosanoic acid.
53239789	-10.893115 21.970608 12.323369 -2.7731814 2.273297 -64.59363 8.294223 -1.6344795 38.958084 15.004975 -0.5490104 -15.330984 -30.865602 18.756224 17.077635 -9.456277 17.608765 -29.950584 -77.14413 36.936455 -19.321243 -50.985374 -37.31534 -16.489737 -28.757872 6.9207854 9.735135 20.76423 5.1189494 -21.228128 8.458007 -7.0024366 9.665576 29.2255 54.682613 1.2269669 -16.986313 34.392227 8.4657955 0.9155765 -34.801224 15.033501 -6.1781397 3.2672453 -10.502301 -1.0922085 -3.3017154 23.462965 -3.5369222 69.490746 24.517855 -10.633575 33.92255 6.359269 51.94486 0.11473803 -12.621626 33.37382 -12.469292 -7.575197 15.506403 -23.55276 4.455373 18.011091 -21.707823 1.2174412 16.321281 12.819698 -1.3494843 -24.230364 2.5464087 14.987277 -37.309868 14.177507 -1.0337946 -21.951588 -58.342033 35.973297 -1.8146892 8.763499 -34.287453 -23.87789 -18.685772 10.56604 19.808899 -9.21191 28.970768 8.707797 27.484173 -10.898741 -5.486893 0.6318766 -0.848546 14.168917 -7.6655684 -15.413603 29.243279 8.817422 0.8132186 -12.521264 32.886814 -3.291899 -45.51297 -2.268648 29.0575 13.007069 -5.9341507 2.3425524 5.2584085 19.009726 -25.426931 20.255716 10.643598 -5.716698 47.828613 -31.512568 -13.330977 18.785381 33.623146 26.760794 30.038261 11.568781 -36.210323 -12.3369665 23.809036 -64.89168 55.741177 27.00906 -40.58336 27.717497 0.647947 15.14254 -43.608994 57.05523 69.17848 14.312451 15.565996 -11.757982 53.651466 45.841026 -26.511892 -1.6293663 10.870194 15.688795 72.60344 -27.499916 -24.750845 54.818264 -42.100353 6.4153214 27.479353 14.135788 -32.07796 14.548814 0.8506241 17.40025 60.46431 33.552162 66.332306 -14.780862 -62.38727 2.7527246 -30.268906 -2.0915427 19.960094 -9.16967 90.80533 27.082508 -38.56095 0.09476592 26.842592 37.447937 27.51323 -6.5005674 -10.907195 0.2835129 45.17504 44.084232 -11.404353 -8.536722 -34.588795 7.660256 -32.394314 1.7245119 3.6328056 -11.595795 7.6838446 -25.597303 12.054952 -2.483018 22.572842 17.404448 9.238298 21.646555 3.5188265 23.024395 6.3411627 3.3515286 7.7563186 8.382256 1.2196236 -6.2636685 17.894564 45.44879 16.565836 -3.4316823 -6.401911 2.3839188 -2.0656633 25.806862 6.3623433 -9.814912 -24.105358 -13.188782 -16.674084 28.774254 -7.9792147 -0.14294425 15.934668 -18.348461 -6.9050074 -0.2577487 -4.0028367 31.360277 -14.423544 -30.38098 -32.106556 12.059684 13.602963 18.222706 -1.0301484 8.376883 7.4319615 3.19058 -6.9686522 5.812608 34.382835 -3.398067 -46.629566 -20.93441 -8.972742 -2.5978389 -0.80478305 -10.1756 27.13249 7.5019455 6.210973 -23.728142 -9.388668 -7.08216 11.983389 11.280445 -20.194147 19.122898 19.606224 27.228302 0.9787932 -47.83821 -20.236637 12.276672 -22.478975 -21.615929 7.4804707 -5.6985846 7.003063 -13.2456455 22.55392 20.247854 34.76258 -8.545073 3.5868864 1.0054373 5.8156495 4.198757 49.676144 44.7444 -6.7487965 -22.193192 25.024332 22.444237 -0.56506294 -8.31709 8.970067 2.4123147 32.46246 -29.891205 -18.76286 -12.255963 40.147022 10.599949 19.149256 -21.18809 57.36622 -6.2904387 14.576994 -50.908554 -9.619616 -12.166967 27.87699 13.089983	Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is an amino ctasaccharide that is alpha-L-Fuc-(1->3)-[beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It has a role as a carbohydrate allergen.
25244004	0.7001691 5.380134 -0.25611442 -1.3491442 2.4091635 -4.3523116 -2.5115407 4.025983 0.087635025 2.7673182 3.075395 -3.7041373 -0.51220876 3.64494 1.0086011 -1.4067869 2.269605 0.3225034 -7.4410124 3.6036487 -3.2098596 -4.5779448 -4.7199626 -2.9566479 -2.805005 1.254446 -0.7001863 4.0917406 -2.2713819 -2.2838411 -0.36985356 0.616925 2.1413076 1.8659999 2.890294 2.020284 1.0182971 3.5561237 -0.8689972 -0.9368295 -1.9527329 1.095107 -0.3919586 -3.146357 -2.9027998 -1.3295255 3.550992 -1.7861373 -0.7248032 2.4807765 3.5343895 -0.25185552 2.8286805 2.2139597 2.0431166 -1.0852475 -0.82990956 -2.770642 -2.9043849 -2.544239 -1.0610702 -3.0508153 2.3280556 4.271021 -0.36989766 1.4340357 0.30016646 0.27460107 2.0499473 1.8631067 -0.15097384 1.8495384 -3.7014754 1.8387585 -1.2274041 0.14927757 -3.6784663 4.9598217 1.6436867 3.073311 -0.5311695 -1.9273176 0.63979656 -0.6340002 -0.4254595 0.5132088 3.5034199 1.3265989 5.55675 -2.1936204 -2.698779 -1.1549453 0.8808995 -0.6465461 -1.1647626 -0.17510512 3.2503371 -0.5577714 1.0455129 0.84903157 2.1675386 -0.12023824 -3.7668676 -1.945646 0.8360481 -0.56238693 2.4867733 -2.0435102 2.830294 2.135699 -3.1703293 -1.293555 -2.9929302 -0.21740028 4.2636085 -2.3118253 0.48992124 -1.4369963 1.3841791 3.6875434 3.8412895 0.26256722 -6.916927 0.08627458 2.452406 -4.7463865 4.736906 4.1397166 -0.5066489 3.1841831 3.8874857 0.89039135 -2.8611293 4.423368 6.525675 0.9278646 1.9075304 -1.0321909 4.9743953 3.818718 -0.8872335 0.19365512 -0.6588167 2.6544416 6.0151105 -6.2718997 -0.95733 5.3971586 -6.749995 2.1093216 5.937293 0.23529181 -5.8140454 -0.29537368 -2.237359 2.7455964 6.016787 4.2564654 3.7989142 -3.8927727 -3.0112886 0.44725215 -4.0837092 -2.641542 3.2678843 -2.4042337 7.8198314 1.4150991 -2.0617313 -0.8965312 1.6569049 1.9785291 4.665245 -1.7724556 -0.43305418 -2.3929443 5.4751506 1.4211903 -1.1465882 -0.37990084 1.0601081 -1.1534301 -3.4504352 -2.2293923 3.8710287 1.021451 1.3744203 0.0044746026 0.39565098 -0.43795812 3.6773555 1.7269692 1.1050904 -0.93802124 -2.0009365 1.186441 1.5549123 0.4277597 -2.1503785 -1.5511321 -4.1057773 -4.414502 2.9302547 3.335919 0.83679163 0.8333051 -0.7586807 0.58816963 2.4739156 3.4252245 -0.2353347 1.8950051 0.39450544 -1.5769571 0.44798297 1.2953072 -1.8686435 3.1784172 2.1543493 -0.8633388 -1.2721801 -3.886294 -2.6180465 1.3090189 -3.675351 -1.8832524 1.4716929 -1.1674671 -0.5805799 -2.1117952 0.2467601 4.174421 -0.44510895 -0.19030562 -2.5269446 0.14577985 2.510312 -0.011454478 0.084141225 -0.5978448 0.9515197 -0.95802677 -1.7901917 -0.06253019 3.579134 -1.6579763 0.070920795 -0.3686949 0.3542796 0.13213709 1.6386278 1.7695657 0.6443927 -0.26788235 -1.5130961 0.67782676 0.77956367 -5.8526354 -0.3988237 -2.0451632 -0.24489605 -2.385738 -0.6496964 1.5368917 0.24832124 -1.0560415 0.7862146 -0.24863744 -0.1040156 1.0779648 -0.70929945 1.6805177 1.9945568 -1.0885797 6.604301 1.638881 0.022548214 -2.6538765 0.3933971 1.6000258 -0.934318 -4.150567 -3.184751 1.6154577 3.3911471 -4.2083697 2.351291 -0.3486219 3.6375587 -0.68107116 1.638483 -1.2301213 3.0841715 -0.7927412 1.8374599 -2.7675393 -0.6265724 1.343665 0.65328944 3.9375703	[5-(aminomethyl)-3-furyl]methyl phosphate is a member of the class of furans that is 2-furylmethylamine substituted at position 4 by a phosphooxymethyl group. It has a role as a bacterial metabolite. It is an organic phosphate, a member of furans and a primary amino compound. It is a conjugate acid of a [5-(ammoniomethyl)-3-furyl]methyl phosphate(1-).
70679021	8.717903 12.534995 -5.9631248 -14.934298 -10.026712 -9.476975 -11.563601 11.372674 -1.6300212 15.377425 12.291185 -24.463648 -0.9870429 11.0380945 -0.27299362 -19.253576 15.108932 -1.9377759 -21.580894 -0.51317966 -5.892297 -23.140535 -14.131437 -9.578489 -9.622927 17.890694 4.180882 22.368776 -6.267008 -25.472078 -8.394542 -8.715797 0.015215732 18.281326 12.565303 3.8160067 -7.4456096 19.14068 -1.4653668 14.120303 -10.363756 -3.7079496 10.36325 -16.997166 -17.842024 1.6434023 -2.7100792 -1.778759 -6.263612 6.2632203 12.599181 -10.081288 13.224594 16.34055 11.280202 12.73761 8.800115 -4.1631074 -7.582451 -1.7815828 18.543047 -11.497291 -7.4733377 13.8547325 -8.089557 -9.002996 10.729078 16.409283 3.2010903 -6.4281974 3.001011 5.789846 -28.320824 -9.123838 -3.040375 -6.510199 -2.8895404 5.036671 8.762718 16.448162 0.07566871 -16.267384 -5.527763 14.217239 5.525033 2.0786798 2.5418563 9.339319 3.5615919 -9.763487 -8.931923 9.916626 3.7517188 -3.516522 -6.0210314 11.8786335 6.2978854 2.5489528 -8.162105 -3.8515134 6.5740595 -24.618809 -16.801357 -6.4010696 -1.7956116 3.6291468 3.979181 -17.81532 -0.8115811 19.107706 -8.021531 8.957823 -17.932404 -7.894535 12.85718 -2.158554 12.216164 -11.346567 6.036466 19.341805 17.354708 -7.580561 -9.653492 -4.3322372 4.5464063 -22.195946 20.703625 5.781 0.044039644 16.107023 13.856826 -11.913563 -12.539423 1.2863569 22.248318 9.150831 7.556629 9.1197 37.07113 16.455872 -11.00321 -7.026321 -4.7748456 13.788038 10.862579 -23.186087 -9.51907 12.959077 -12.727188 3.9387841 -1.4642938 1.116293 -34.13469 -5.935237 -2.8871033 -3.0129142 21.61179 18.933199 20.347752 -14.874575 -18.357006 9.773219 -7.3569336 -16.437073 -0.09734468 -11.695646 15.271942 12.359043 -12.51744 3.8818936 -1.4883249 5.125868 5.1800084 3.8819811 0.892805 -10.707945 8.227248 17.381014 0.46754262 -4.4304657 9.161598 -1.0924755 -14.013137 -7.4222436 13.252062 -6.7195354 -24.8602 20.026365 8.55673 12.14863 28.915083 21.482128 -2.2625082 -5.6951284 -7.1917357 3.5556333 12.920563 2.282461 7.3331466 -4.9617844 -14.368335 -5.5709233 6.9946723 22.632462 -11.644184 -4.77401 12.290995 -0.5486904 10.104543 12.319373 -1.477466 16.38016 5.418343 -12.27837 18.911362 -4.2742085 -9.562646 -5.286171 7.416113 8.1957655 11.482694 -11.967145 -16.326242 10.743484 -25.839293 -8.787668 9.732043 -4.80179 -4.213422 -4.4985676 1.0767906 8.664152 -9.417209 -25.608816 10.791674 8.839942 26.47383 -8.79333 4.260436 -10.73077 9.8766 7.4716372 -16.657906 2.3948836 -5.2179804 -16.917158 4.309904 14.760534 -1.5882956 -4.394522 21.78961 6.7854376 -15.034021 6.2272267 0.98103195 14.219808 21.41583 -7.6791325 0.1791875 -20.667702 1.748994 -19.449772 -6.5007553 7.5381026 -3.259946 9.858165 2.2081766 -1.9465985 7.065276 -11.30154 -11.161126 12.159662 19.871908 21.505812 9.179686 -1.0601759 5.3003387 6.6986775 -11.30931 -13.227306 -13.528563 -2.9327245 -1.3973887 -9.840289 9.828959 -6.540735 -7.09796 1.1144661 17.727015 -9.353064 23.993214 1.2435751 22.966183 2.5916176 -6.5704618 -24.595118 9.776983 6.4589477 15.141863 17.544569	Cob(II)yrinate c monoamide(5-) is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cob(II)yrinic acid c monoamide. It is a conjugate base of a cob(II)yrinic acid c monoamide.
12110098	-4.5308013 0.15153089 -2.1057522 -2.6822963 1.2592919 -5.781924 -3.414837 4.748635 -3.4529371 1.0857382 1.3401282 -5.339066 0.81176966 7.721951 4.2700734 0.37148353 1.748661 -0.17563438 -10.287054 2.690137 -6.6124473 0.21600659 0.78482467 -7.46518 0.80074674 -0.6046882 -3.7996588 7.3898683 -0.2720471 -0.54998827 -0.15445495 -0.54403275 4.6881394 1.5093019 -0.46458417 2.070776 0.5007179 1.6577127 0.20153886 -2.1281064 -1.6632365 -0.80052745 -2.4799416 -5.976408 -0.2027294 -3.8934433 6.913291 -2.6033916 0.20064709 3.9116755 5.7968826 -0.76295406 4.094953 5.5313883 -1.4720131 -1.7711921 -4.296164 -4.4704185 -3.9683144 -0.45955196 -3.3718145 2.6357353 -1.5389129 -2.346507 0.44166696 1.7317429 0.010230133 -4.0524526 -1.2997946 5.1575394 1.3972485 1.6186736 -0.47894257 2.8175168 -3.2407086 -1.3076836 -2.1225321 3.193427 9.405138 2.8375783 2.3124554 -3.3015249 -0.53707737 -2.1200988 -0.8010099 -3.324356 1.2874327 -1.1486738 6.6993046 -1.2352422 0.032115206 -7.158577 -0.6160751 -1.8123602 1.5147448 2.0458846 -0.09734821 -1.9371458 -2.4714382 1.1144426 -0.78944695 -2.1053038 -5.536624 -3.5983353 2.4488947 2.073926 0.85368276 -3.1717331 2.0487492 2.579323 -3.9046497 -3.5814192 -3.6444166 -1.04105 5.828711 -2.588987 3.1194305 0.5438047 4.2799625 3.7327747 1.8026676 -2.397245 -6.0534663 -1.6744652 6.4387894 -6.203414 3.7871358 4.7331963 -1.7914182 2.6285348 3.973575 -2.807814 -7.8630757 0.48755544 5.9906793 5.3853164 -0.8143573 -6.08654 1.8454856 3.9062567 -3.9082546 -0.42488655 0.16702245 4.1340146 8.436844 -4.2001014 -0.73339576 2.6999862 -6.5317645 1.3716682 6.023859 -5.1550474 -12.331611 0.27397138 -0.43760186 0.04866685 4.393886 -1.2610159 -1.8714255 -3.2493494 1.4901079 -2.0902858 -3.7395594 -1.4341944 4.3009224 -2.551058 5.3326116 2.8624032 -0.8594328 -2.9024453 1.0763792 -0.4418818 7.3724966 -5.1394424 6.43977 -4.7220354 2.0166519 -2.1592705 -5.236438 1.8985016 5.6486983 0.42224735 -2.0322804 -2.8553092 4.6098046 -0.9948881 -5.9374804 1.7872561 -1.2969573 0.40721634 6.251238 -3.8492281 -0.31606376 -0.6387955 -7.4759793 -1.2934527 2.010306 -1.8539765 -0.98277307 -0.9601119 1.9310864 -8.653342 5.5987344 0.7646439 1.6738744 -0.34739214 -3.5875566 -1.8899809 3.5232742 2.5608048 -6.624518 8.093252 1.3264304 3.236808 6.6788106 0.78691065 -1.7410743 3.1656933 0.20388393 -2.2773721 5.2786508 -9.398521 -5.5275555 -0.5819687 -5.5713058 -0.031594854 6.3756933 -4.294384 3.5448453 -4.7342877 3.3512821 6.956784 2.6792367 -0.25000417 -2.1940727 -1.2617055 -1.5777385 1.3410479 1.4082514 1.3687719 2.845197 -6.8620934 -1.3254132 1.6142598 0.49743903 -1.1711729 3.773783 0.5180778 -4.217593 3.9714303 0.69308734 5.2708354 7.627697 0.3297629 -5.190386 0.8406265 2.3652172 -8.527453 3.3336718 -4.3387322 -2.1835434 -0.34085858 -2.7356608 0.9375149 -8.431333 -0.5298551 -2.9794097 1.9824224 1.2789431 3.3684418 3.898416 -4.46222 1.2281733 11.119115 11.864799 -4.879257 3.4309468 4.7293434 -1.1279607 -2.146099 -7.6800923 -9.911668 -9.4313755 2.767394 2.3850455 -4.270573 3.5121806 -3.9527264 3.9521017 -1.1096313 0.5317289 2.006393 7.8720975 -5.4791903 3.1535668 -3.2631369 2.0451777 2.021662 3.0306418 1.9773891	4-bromophenyl 2,4-dibromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, and 4' positions have been replaced by bromines.
6971046	1.2710857 1.8870438 2.2713938 -3.4763541 -2.601647 -5.0185614 -0.29046458 2.1168458 -2.1978843 3.4033475 3.0618248 -2.8624766 0.40106452 -2.1006613 -1.9861742 -1.9215531 -1.8038138 -0.14478286 -1.4276876 1.0252514 -5.18731 -4.91917 -3.9167552 -4.484087 -1.5005776 1.3509449 2.4383316 2.7131586 -0.64004505 -2.6725156 -1.753519 -4.8099675 -0.7015603 1.2835648 2.2738295 0.94747126 -0.7836044 2.760623 0.8554897 5.6136417 -2.392383 -2.62437 1.0329342 1.0092428 -1.7696185 1.1646594 0.41974607 -0.0019560754 -2.838979 1.5655761 5.8010273 -0.11628404 2.5308099 2.17473 2.9594061 0.036131114 1.6734521 -0.24566424 -0.9085746 0.76201534 0.8373982 -1.4072748 0.0019663572 1.5910846 -1.7056696 2.9575 2.0117428 -0.7524995 2.4827473 -0.39116776 1.734762 3.1573691 -3.0717154 -1.4387424 -3.0819664 -1.2134551 -3.806503 -0.7494684 -0.48701513 2.469336 -3.6575773 -3.4255638 -0.89947057 1.0051091 2.4210753 -2.816395 0.2949201 3.2675934 -0.38347596 2.847543 -0.46017033 2.296654 -0.9236328 2.1691873 -3.5056014 1.0869417 1.1994083 -1.6348976 -2.4061556 -0.8975549 2.609508 -0.6707875 -2.940127 -2.9190829 -1.9991393 -1.7155719 -1.5210371 -1.8228688 0.2571234 1.9802606 -0.763609 -2.2839067 -2.3897119 1.9906213 2.1784093 -0.46248245 1.7432519 -0.5013 3.0211825 1.0242641 2.767957 -1.661656 -2.2855253 -2.159741 -0.27753508 -2.4935396 3.4444494 4.4974914 -0.05754003 -0.75959265 3.1769297 -0.35881403 -4.085513 1.8431413 1.8181705 0.8824058 0.46316594 -1.1905552 6.0024767 -1.2193084 -0.7903208 -0.8245875 0.54588723 4.832019 4.5642886 -4.097491 1.8222383 2.242769 -0.4659223 1.3949325 -0.814726 1.4859684 -3.9608324 -1.2886574 2.4774313 0.34313372 3.7348201 2.1452918 1.864788 0.32689667 -4.222602 2.4705138 0.5555283 -4.188539 -0.28279892 -5.1970453 3.1767535 1.6503658 -3.172021 2.568265 -0.9101088 2.0634918 0.80717415 -0.48620248 1.2072003 -1.18975 4.2052836 2.333481 0.23422122 -4.8382215 4.774288 0.42398578 -2.4876797 -0.16315752 1.4640362 -1.6002462 -4.9939556 0.9968045 2.473609 2.7316387 4.473676 5.9068866 0.50119805 -0.8727277 -4.935843 0.9384183 1.7928194 1.272972 1.1783729 -0.31374037 -4.885755 -1.0226611 1.5376979 2.7844996 -1.009468 -1.3893819 2.867478 0.303752 2.7338521 3.0578063 -0.5270591 -0.08530876 -0.4945652 -0.53629005 2.0470574 -0.70750624 -3.3567233 -2.434636 2.684797 0.8766021 1.0339496 4.024676 -2.1111755 1.9114463 -5.9745736 0.24338683 -0.67295 0.68003416 -3.520903 2.409473 -0.53081393 2.7257211 -1.6371068 -2.0757718 3.2792673 -0.53826296 2.5845177 -1.304747 -0.17945644 0.2949096 3.2992926 0.61314994 -0.9856921 -2.2266588 1.438315 -2.5751133 -1.688639 2.177709 -2.9010448 0.95334995 3.2008932 2.6826062 -0.9275168 2.0876873 -0.9108438 0.6095339 3.0949986 -4.402896 2.4203753 -0.7324005 1.1462193 -2.8536053 1.3974538 -2.525018 -0.64741284 1.9719037 1.3973886 0.612065 3.9661562 -1.1660526 -2.6372025 1.5972309 2.902773 3.906537 2.9571733 -1.9557049 1.4440277 -0.31896248 -2.6951692 -2.0358615 -3.1481776 -0.17087696 -2.957811 -0.9549426 2.054324 -0.9064594 -0.08989139 -0.35263652 1.3804269 -0.38519686 6.6765103 1.2744516 1.9418523 -2.0841954 -0.4609117 -3.4274316 -0.408059 0.08610951 3.7440248 1.8397982	4-methylene-L-glutamate(1-) is conjugate base of 4-methylene-L-glutamic acid. It is a conjugate base of a 4-methylene-L-glutamic acid. It is a conjugate acid of a 4-methylene-L-glutamate(2-).
5281754	3.5480917 5.916956 -0.97430676 -3.9500659 -7.909655 -7.016501 -7.328986 0.3254806 0.5326793 6.3426485 4.9280763 -3.738646 2.4180071 6.4054866 -0.2777534 -0.054263536 6.1953807 -1.3246608 -9.014488 5.4570146 -4.292498 -3.2983027 -5.7810087 -7.653727 -8.979944 -2.9298382 3.1745155 15.000985 -3.565942 -3.6382344 1.4051572 -2.3400555 -2.0033562 6.5560184 8.396045 1.0247434 3.1741488 4.337748 -1.7867372 0.92809135 -2.0357592 3.8161168 3.1500769 -2.046014 -3.0819364 -6.1535134 2.802745 -2.6562726 0.37907788 3.59026 8.960186 -2.9137325 3.316876 0.6500566 2.9904182 2.0832245 0.10283169 0.486785 -2.14088 -3.2517805 2.239471 -7.7724442 -0.73220724 12.708994 -2.1319273 1.164865 3.6485553 0.39640123 4.2031336 1.3438188 -0.86524945 5.8699074 -7.440975 0.8891399 -1.313805 -1.3409097 -7.8410378 8.747964 4.5365663 5.701907 -4.7719364 -1.1412956 1.8475033 6.135655 3.2120008 -7.8251615 3.528048 -0.47749504 13.694689 -4.629901 -3.4229183 -1.6451199 0.7756772 3.363684 -3.8759208 3.4021022 2.0351076 0.39939475 -1.921227 -0.5753124 5.3377438 -4.6922407 -5.832803 -2.3047738 -0.31685477 1.7251416 -2.925336 -2.8942873 -2.8476663 6.910514 -0.81634593 -2.6392825 -5.5505953 -2.3536737 4.2184587 -2.9029384 -2.742876 4.5352125 4.8920927 4.1312337 1.0096481 -0.015716076 -1.0804018 -0.0227428 2.1587763 -10.112344 10.930553 6.8337483 -1.1209002 7.1957216 6.36984 -0.6142008 -11.761863 6.519585 8.044658 1.7881687 1.311796 4.3733554 9.309806 4.175183 -3.7485611 0.29406583 -2.1306896 3.1638918 6.4516273 -13.234319 -3.2458804 6.3949513 -5.5152597 2.1004424 -1.7336081 -2.624053 -8.879737 4.7199783 2.377069 0.04543908 3.0417626 8.172708 8.273517 -3.646294 -9.564049 1.8885603 -3.9602325 -5.9083424 -4.5903063 -2.7666209 12.078272 6.0846143 -7.0772805 -0.5360961 0.42885664 7.1273437 3.0005488 3.2512703 -2.5822933 -2.8602552 4.873326 9.765364 -3.7095244 -1.5109199 2.0751173 1.2412179 -5.9823327 0.022891223 3.1115909 -2.065375 -4.254936 3.2509904 1.1564221 4.298256 5.1153464 5.2549505 3.5306966 -3.1639552 3.4051127 2.3057632 5.8167534 -1.3208456 2.4559283 5.7326684 0.7433666 -0.6039779 2.7956426 6.4251604 1.2127868 1.3964118 4.3505206 -2.166555 3.6799989 4.6047034 3.8364434 -3.2257547 -0.49143893 -2.2361603 -0.2957012 4.9772334 -0.9403696 -1.4137161 2.4579577 2.2328005 3.514469 -1.9756608 -3.3110166 1.901441 -7.4557633 -2.2038023 -2.228077 2.6389194 -1.1620401 3.848691 4.545515 3.8393993 1.8573723 -3.7788095 4.4583144 2.6925485 2.5578203 -1.0349833 -3.9380686 -4.34102 -2.3517764 1.0449055 -0.34712562 -1.2293836 0.0427813 -1.1456187 -1.6397791 1.0105066 -5.2033067 -3.2130716 4.8263392 5.183317 1.8666472 0.95682234 -1.7265077 2.0864744 1.9850155 -4.3618374 0.003991563 1.6895646 -2.2347085 -0.5992689 -4.4003787 -3.496091 -3.046586 0.21065627 0.05746965 0.41688284 3.0661993 -0.3962919 -0.72713023 -3.8426833 -0.18363945 4.929247 6.8558016 -3.5602021 -2.0313067 -0.5557553 -2.4329424 -2.458635 -11.263417 2.434654 -6.099336 2.3309777 3.0065207 -3.3988237 -2.9329877 -1.8192313 2.8129537 2.3876204 5.1629076 1.3888988 10.44383 -4.149799 -0.5113189 -11.20082 -0.07432928 0.80593204 1.3115513 4.991942	Symphytine is a but-2-enoate ester obtained by formal condensation of the carboxy group of (2E)-2-methylbut-2-enoic acid with the 1-hydroxy group of (1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol. It is a but-2-enoate ester and a member of pyrrolizines.
90659905	1.9882536 6.994934 -3.6503797 -4.852575 -5.991716 -6.3784657 -7.244344 2.210537 3.1855752 3.272353 4.2136636 -8.080265 -0.10595602 7.474948 -0.5020064 -2.9003263 6.7276106 0.7228243 -8.457328 3.2448702 0.85061884 -3.6408741 -4.7934504 -2.8946311 -3.4764342 -2.1407158 -0.050942592 7.9278946 -4.834724 -5.7347474 -0.08019702 -1.1719221 0.8874893 4.142928 4.12802 1.0607858 -2.124146 2.9034438 -2.0001318 0.8325473 -2.0221474 2.7361057 2.02422 -5.905263 -0.6849158 -1.5660436 1.474335 -2.2767622 -0.23799872 -0.24399704 5.3307524 -4.821701 1.254446 3.1025217 -0.5090752 0.77613676 -2.3392925 -3.7719223 -3.728786 -1.3242962 0.38945255 -2.3706126 -5.6427794 4.634645 -2.9025977 1.3719226 2.0823178 6.123233 -3.1733203 4.2830157 1.5260601 0.9832372 -5.518359 -2.1650286 -1.4100215 -3.7716355 -4.9556503 8.2936945 7.9049344 10.300877 -1.9312652 -3.787857 -1.1842788 5.8051176 0.6407728 -2.1885726 3.2077525 0.803637 9.63999 -7.30332 -4.180766 0.48187798 -0.1477466 -0.24531084 -4.7818203 5.730219 1.8507129 -0.06198995 -2.021488 2.1972249 3.4219656 -8.605524 -8.793839 -0.6681553 4.270247 -1.4925143 3.5410116 -4.7250905 -3.8360653 3.3229492 0.8406883 0.98598975 -3.0406277 -2.9570086 11.21679 -3.0457947 0.896116 -1.099509 4.4327946 5.3519697 2.004665 -2.0069582 -5.0207214 1.9640868 2.8816626 -7.652049 8.314484 3.865852 0.9910276 4.475118 5.2424254 -1.1430635 -8.078703 2.8946486 12.480355 4.2821956 4.1364408 2.3410122 8.244585 8.374961 -2.708537 -1.3941413 -5.29651 0.1993706 6.5462575 -5.970093 -5.3785224 7.4800544 -4.0599813 0.95321316 4.4622493 0.1152108 -13.022622 -0.30248433 -1.0623981 0.47240904 7.098324 5.9071336 1.9966993 -4.9956303 -6.005648 1.3916054 -5.8623667 -2.692817 1.1735547 -6.7435017 12.957797 4.4946876 -4.315007 -2.2094924 -0.5956097 1.7030876 6.8787055 -0.9542758 -1.5921563 -2.1385336 3.381509 6.7028494 -0.51478493 2.743445 0.045859218 -1.7988454 -6.4525304 -5.696087 0.5124725 -5.731355 -4.630844 7.599382 -0.32662857 1.4791824 6.4287834 4.453233 0.6697871 -0.3135983 -3.4640286 0.3469379 4.3249755 -3.4385211 0.6999568 2.7275603 0.14447922 -6.5323896 -0.08045721 4.927261 1.3026716 2.155704 4.0576386 -2.4041238 4.7987633 4.7176347 2.3701203 4.292149 1.4904743 1.1884694 2.5360813 0.9642974 1.0743984 2.0933301 0.42207694 2.1487086 3.1727006 -7.791591 -2.046784 -0.038600657 -8.477306 -2.463427 4.355648 -6.6615634 -0.4523087 -3.47247 3.5244691 3.875018 1.7387509 -3.2758346 0.8564383 1.1559292 1.977832 -0.8239498 1.1640228 -1.9860078 0.27374184 -6.2349544 -7.0678167 0.87316746 -0.36481798 -5.675973 2.7245612 3.5528903 -0.26849598 -2.3926318 4.8464894 2.9460075 0.0485003 0.5525871 -0.91668206 2.727248 2.7459257 -5.6936607 2.9648664 -4.0513415 0.06277636 -6.081423 -4.458211 -0.21689521 -3.0166583 1.4658958 -0.3017233 3.5462518 -0.038727835 1.2661073 0.7894168 -1.1038653 1.9752082 9.421266 6.0336885 -0.5067217 2.758429 0.30818102 -3.5058126 -3.9587557 -7.726502 -3.5005631 -5.6306777 0.93376666 2.9993887 -5.7758965 -0.6679813 1.0419596 4.4794564 0.6354161 2.6945798 -0.12464799 9.9463825 -2.0804837 2.700464 -9.187187 3.2768984 2.0048745 2.6472883 7.4320216	7-demethylmitomycin B(2-) is a phenolate anion obtained by removal of two protons from position C-8 and O-6 of 7-demethylmitomycin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-demethylmitomycin B(1-).
89881183	-1.1850029 8.370091 -5.3934135 -5.054182 2.4861362 -6.26332 -13.746972 5.4177146 -2.1179876 2.0243366 8.855235 -9.97403 0.89234555 14.12447 2.1416116 -3.130156 4.7670255 2.4007666 -12.268105 5.7279415 -6.0809617 1.9546709 -2.7346241 -7.8520894 -1.8406199 -1.751481 -1.1838013 9.86965 -4.4718566 -6.746947 -0.46502995 0.11210343 4.8032146 6.1476336 -0.4877311 5.8683343 7.5154467 1.3296565 -0.45684534 -3.0575936 -2.1057584 3.1844485 3.5371995 -4.740482 -5.916446 -3.5045905 11.516805 -7.8957124 0.7616164 -0.43145192 8.072725 0.06593033 5.1831765 3.0891016 -2.7104998 -1.1380961 -3.9672737 -8.44275 -7.971278 -1.678998 0.10020544 -0.9554411 -0.71749836 4.073364 -2.4963512 0.6170089 -2.1874416 1.5718229 -1.3056122 6.1681576 1.0955862 1.778033 -1.9207212 0.09108872 -3.759663 0.21801266 -4.619285 6.3307004 11.2161665 9.486999 3.8365393 -4.46045 4.348735 1.9024096 -4.4586287 -0.5999428 3.6693418 1.8367348 11.529029 -6.9042063 -6.0478787 -8.505969 3.309051 0.46743637 -0.80382746 4.138354 -0.7588897 -0.3785925 -6.4296694 3.3019576 -3.0272853 -4.695716 -7.5967193 -1.1269492 3.2245893 2.0053113 3.696094 -4.0999894 -1.3796384 7.8709726 -1.7056799 -5.2521343 -6.808472 -6.9462924 8.343774 -4.9761295 4.4260144 3.9329357 2.072567 6.4949636 2.7071376 -4.861846 -7.384034 -0.8004199 8.69576 -7.0440035 10.467894 5.925746 2.5746567 5.598529 7.229754 -0.120890394 -11.717526 5.6085567 11.428066 3.7567863 0.36545786 -1.788009 3.706545 7.714968 -0.84782827 -0.28165907 0.83679724 2.8321476 11.7039995 -9.447037 -4.590876 7.7450757 -9.225828 1.8505088 11.688225 -6.0272636 -12.89788 0.8039529 -3.475233 -1.8449427 3.741197 3.8420758 1.8681282 -9.084259 -1.2730426 -2.4007747 -12.772449 -3.1372862 4.729964 -8.650395 16.357496 6.2617083 -3.866175 -2.3589864 -0.114600375 -5.1886325 12.613826 -1.1395074 5.4026303 -5.8015556 5.0756674 -0.7680851 -5.0217857 3.7684302 9.985305 0.0893266 -2.8205848 -4.3785787 6.7576337 -0.77269834 -7.8377767 6.335386 -3.1817162 0.09214866 13.884232 -3.5239043 -1.6833346 -4.4741015 -4.124964 -2.102464 -2.0068412 -4.670591 -0.10733637 0.14772247 4.832117 -11.406493 -0.010594934 1.7235155 0.9200864 4.969668 1.3610699 -5.7474437 10.2073145 3.4034252 -1.7449073 9.399063 6.972741 9.142849 4.841345 5.2956905 -1.4181011 6.342489 -4.508393 -2.5677364 5.660962 -17.689081 -10.575316 -5.1511574 -11.218582 0.106550016 9.108785 -8.9947 2.6685867 -6.025594 3.4589674 12.506728 2.7500322 -3.7727995 -3.1615126 1.2290275 -0.7978114 2.3127818 1.9854715 1.9109267 2.4014149 -10.247438 -6.824727 0.57290494 -2.5785987 -2.940607 8.3925 2.264922 -6.956263 1.6644636 4.269164 9.340765 9.628663 -3.544867 -8.471065 0.2639896 4.214188 -5.111181 -0.33995324 -9.627854 0.33679855 -1.1996295 -8.716671 5.7994175 -8.380326 -1.5863475 -4.552899 2.005403 -0.56086624 6.493878 3.7067552 -3.2792108 3.0910769 8.837525 15.574552 -8.361997 3.533581 4.4019566 -3.9179883 -1.320919 -8.642903 -7.6039352 -7.7826395 8.243772 3.2741728 -1.2836151 4.9582205 -3.0136347 2.8360639 -1.836573 1.9181588 3.2883213 9.395354 -7.342859 4.4694886 -5.2442293 0.86780924 6.198384 -0.62038547 3.0453887	Metyltetraprole is a member of the class of tetrazoles that is 1-methyl-4-phenyltetrazole in which the phenyl group has been substituted at positions 2 and 3 by [1-(p-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl and methyl groups, respectively. A quinone outside inhibitor, it is a fungicide that can be used to control a broad range of diseases, including Septoria leaf blotch in wheat. It has a role as an antifungal agrochemical and a quinone outside inhibitor. It is a member of tetrazoles, a pyrazole pesticide and a member of monochlorobenzenes.
9839306	2.015614 4.1768785 -2.5256424 -1.8001211 -6.6610346 -3.3644843 -4.681153 -1.6855416 1.8221829 4.934212 3.6552587 -2.2456 2.2453816 6.223447 0.11714406 -2.317718 9.252215 0.0069639385 -9.452505 1.324453 2.3342 -5.149784 -3.4018424 -4.49945 -4.214972 -0.6293266 1.3865325 12.029301 -1.5346024 -4.7378116 -0.43174785 0.2139998 0.104354754 5.7238874 7.1231985 0.48690265 -1.1164966 4.485608 -1.087907 -2.0377834 -0.31611937 2.1525311 5.4708805 -6.349224 -3.4755278 -3.2506368 -0.19161701 -0.4793905 0.40486136 2.4962242 6.8190856 -4.15811 4.055514 4.2496815 1.7026792 2.87091 -1.0328026 -1.1748357 -1.9827173 -2.5764005 0.6291621 -2.7296815 -3.4454904 9.8412075 -2.5967934 0.97802633 2.917234 2.0890045 2.783953 -0.35571107 0.9716386 5.267489 -7.791816 -1.0932376 -1.4579757 -1.8806272 -5.9154506 6.2340817 4.650652 4.729125 -2.1042798 -1.0302728 -0.6688464 7.1519694 -0.07595584 -3.337267 1.390382 -2.5597413 7.2288756 -3.685201 -0.7307959 -1.429199 1.0643588 1.5438386 -3.19256 2.2897067 3.5955582 0.6449944 -0.85665363 -1.6276685 5.1000643 -6.969208 -5.706552 -1.2738953 1.0374162 4.3603954 -1.4519719 -5.053079 -2.1555123 6.0974154 -2.6293225 1.5448138 -3.44795 -4.454963 2.819603 -3.556816 -0.6777327 1.4836549 3.616431 6.11063 3.1973662 -0.13750999 0.7649851 -1.4415753 4.5640745 -10.503272 9.421649 2.0800571 -0.9620588 6.392593 4.4352865 -2.0290096 -7.3991694 3.60146 8.9998045 2.6355093 1.1808469 2.9008012 8.075251 7.9177847 -3.507844 -0.3412025 -0.5717257 3.343354 5.2114167 -9.6685505 -5.121743 4.2795978 -5.4298043 -0.3607996 -2.349272 -2.2403371 -8.496923 3.1336083 2.995865 -1.7913556 2.5430486 6.3277273 4.7014933 -4.29133 -6.537165 3.5366998 -0.7885406 -4.241879 -4.2268877 -1.026779 7.312725 6.3766236 -6.357131 -1.0471152 0.14004463 6.633845 2.0755565 0.88326454 -1.7742909 -4.3762593 3.8791192 4.27914 -1.8398486 0.7381468 -0.11953915 1.5220702 -5.3791194 -2.08971 1.1105307 -1.040399 -7.811427 2.9168591 2.7442267 1.1014328 4.460784 5.247472 1.2861408 -2.5966547 1.9673623 -0.57799876 5.9795265 -0.4322006 2.487174 3.133992 0.18893336 -0.66280335 1.569412 5.0779157 1.0549502 0.7443662 2.7289538 -1.5949897 3.352714 1.3133861 -1.3476014 3.3715162 0.19495562 -5.3495646 3.8484945 1.9964964 0.033265054 1.0687679 3.5461867 2.3320034 1.8890598 -0.18600273 -3.494357 2.0776901 -5.856335 -0.9374633 0.21886387 0.050141744 -0.14127573 2.7633286 3.2668104 5.4891715 0.28199416 -4.6080604 0.7596338 2.4340892 1.8172799 -1.9712807 -4.9812384 -5.1040907 0.18540114 0.37570867 -2.9696038 -0.5526066 -3.449673 -2.321336 0.97600937 1.809611 -3.5138829 -1.6211202 0.79151714 0.8448148 -1.3547522 0.31884784 1.0934687 1.9034233 4.398994 -4.355845 1.477067 -1.3690557 -2.5834742 -2.9022653 -3.377906 -2.3456676 -2.5944514 0.32491866 2.48292 1.5918185 2.1055548 -3.4305077 0.06886928 -2.551973 2.046531 9.164855 3.6951742 0.21004191 -0.9790653 4.509702 0.32613394 -2.8037233 -10.572936 -1.0231744 -4.8160534 0.43870798 0.4031033 -1.1983528 -3.548401 -0.8379413 6.583785 3.3581133 4.661991 1.8887174 9.577606 1.1927322 -0.6952262 -8.979805 3.393133 1.5243559 2.5731406 4.7687793	Prallethrin is a member of cyclopropanes and a terminal acetylenic compound. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a chrysanthemic acid.
127362	6.1993947 10.767271 -0.7515416 -5.6595025 -7.692656 -9.446575 -9.886669 -0.94199216 0.40154445 9.650633 15.1860485 -15.549743 -7.388799 17.540619 2.1425192 1.2764677 14.699936 -5.561538 -20.261288 8.088997 -11.750407 -18.583275 -10.867971 -2.0838175 -13.842591 7.562262 -0.3226339 23.103024 -1.3171905 -15.083882 6.451596 0.520488 -5.782675 10.85094 18.835135 1.2773592 -3.8207774 8.257376 -11.507963 1.5866903 -11.584727 3.1951866 15.19417 -6.1650534 -6.0523925 -1.4948275 1.7871172 1.8211619 -2.6389139 10.22479 10.030662 -5.639728 7.018469 -0.2101548 4.354753 12.866713 3.8110068 13.829871 -3.3489225 -3.6590974 8.297822 -15.286766 3.2768292 21.52622 -5.9122334 -5.3364887 7.7357674 5.3070436 1.0112116 -4.893955 -8.694065 5.9777875 -13.430692 -1.72436 2.754207 -6.164857 -1.6055288 14.888563 5.943887 9.902444 -7.6424813 -3.0526524 -0.84295344 12.667938 5.4853535 -13.561953 8.969345 -4.7200775 21.164686 -3.7630434 4.448562 -7.5387073 -6.793504 3.6518228 0.24971128 12.445366 -2.819413 7.575902 -8.046829 -1.4360727 6.1828895 -13.197024 -9.996402 -0.30183387 8.875304 3.8984036 -13.294163 -6.422194 -7.5526133 11.173189 -12.137191 1.8632114 1.093069 -1.4656488 12.03933 -9.966987 -2.9805446 -0.2610002 9.294185 13.973265 4.701625 9.664608 -9.64947 -1.0689273 11.973746 -16.588324 16.436403 10.136121 -7.791778 9.972542 5.341387 3.8337421 -15.141125 4.6044407 13.564593 2.2825603 2.75196 3.911493 18.345821 7.420298 -11.098038 -1.0133574 0.8084966 8.414899 4.694905 -13.465316 -8.913703 9.454773 -6.7657003 -1.1259619 -7.3338194 -2.5578313 -13.88608 7.4856153 10.421021 -1.3174326 8.424598 9.182081 13.511728 -7.7052894 -7.992925 3.228767 -8.5251 -8.655702 -15.528453 2.2758048 17.435446 1.0108672 -5.2546654 -2.4829335 0.16279477 13.027388 0.8549676 -0.8806715 -8.505435 -4.520042 2.18734 14.691123 -6.826985 -5.8716307 -8.299391 6.3149385 -12.953684 1.2742413 9.426302 0.64265645 -5.054736 1.2718596 8.006928 6.640068 11.397722 10.300731 6.2725325 -11.477933 8.897064 2.384162 8.801125 0.25300166 2.5558298 3.2399538 4.955708 7.7745824 8.763948 11.245742 9.188874 6.408737 4.6132693 0.079086676 4.999162 5.5958304 5.7329745 -4.652899 -9.199491 -7.18429 0.6334806 5.935112 -0.17350988 -3.1410787 3.0362475 1.679828 6.7074523 -7.300467 -4.657057 0.32900655 -2.3817835 -11.869226 -7.789449 4.0971656 -4.1150956 15.406397 -2.9200346 1.9634472 3.8774257 -2.790942 6.944418 -0.57444924 6.3718576 0.591238 -5.743022 -15.202597 -8.503408 1.6234056 -3.6541905 2.0029864 -2.0042782 -0.40710372 -5.136382 7.5217743 -6.2130475 -5.292528 5.195731 3.0946555 -2.57597 8.24558 0.46775588 11.406131 8.043845 -6.2491484 1.7142926 4.4177523 -6.85615 3.010043 -8.581456 -2.0646393 -4.1842847 -4.012651 5.3238263 -2.1130528 11.618407 -6.2906747 1.5621035 -6.147718 -10.907515 8.7058115 15.56808 3.3267667 -4.837675 -2.31729 -2.9824362 -7.717806 -13.650322 -4.8652167 2.4940383 3.8355281 6.1872244 -7.9628844 -20.119932 1.4551067 17.107918 8.398296 7.101021 -2.946838 22.609762 -4.6955733 -8.833747 -22.392725 -3.1256485 -2.8462179 3.07172 10.135786	35-amino-3-methylbacteriohopane-30,31,32,33,34-pentol is a member of the class of hopanoids that is bacteriohopane-30,31,32,33,34-pentol carrying additional methyl and amino substituents at positions 3 and 35 respectively. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a primary amino compound and a pentol.
18454345	0.10849798 1.0216507 -0.73520875 -1.0149002 -0.54886454 -2.1058133 -1.5578289 1.1623654 -3.1031795 2.8068697 1.7425134 -2.8394802 0.15262932 -1.3803935 0.20539843 -1.3211563 0.69798774 -0.2290265 -3.1496289 1.114734 -0.93763816 -1.616204 -0.7360974 -2.6219451 -0.18398401 0.82614404 1.2750354 1.5032852 -0.8063969 -3.3100173 -0.6661784 -1.1766765 -0.46724206 2.4258242 1.1570756 1.5860229 -0.21102324 2.2167518 0.715172 2.25738 -1.5978787 0.7061195 -0.3400352 -0.32451367 -1.9075307 0.8849119 0.021910755 -0.21010408 -1.3312337 1.7141197 1.8479698 0.4793253 0.5809977 1.1246138 0.73784375 0.2426771 -0.07162693 -0.91962594 -0.22742751 -1.0850096 1.2547528 -1.449492 1.0686152 1.362183 -1.6696297 0.92472595 1.0730623 0.3450833 0.30324322 0.5158485 1.020685 1.9208171 -2.582996 -0.15077184 -0.7855287 -1.1083577 -1.486256 -0.41170642 0.72023034 1.5430064 -0.94802475 -1.5843756 -1.3624811 2.0308242 1.5119685 -1.3140829 -0.49984068 1.0259376 1.0464566 0.34762433 0.39561996 0.7644312 0.26371792 1.632854 -0.08071564 0.75482666 0.26924953 -1.8160903 -0.71474767 -0.47853744 0.3841802 -0.4028713 -1.576132 -0.92459196 -0.14033611 -0.22545928 -0.59095657 -0.133005 -0.65869164 2.4614935 -0.52528274 -0.57554877 -2.555469 -0.6082928 0.713184 -0.37117383 1.8025937 2.469223 -0.7848313 2.2091174 0.8239216 -1.2047069 -0.006107852 -0.24482137 -0.03901024 -1.3601998 2.7983057 2.5726783 0.12632784 1.9683092 2.8852894 -0.20493121 -2.9912698 2.7800448 1.6892729 0.031631045 -0.25957435 0.26498726 3.9826994 1.3025267 -1.3169004 -0.17669564 -0.32786238 1.416337 2.415535 -3.3015463 -1.5672749 1.5087805 -0.9181133 1.3847715 -0.15096012 0.025337443 -1.329832 0.07723246 0.3501144 -0.31249171 2.745006 1.1141125 2.344912 -1.2920891 -2.9202065 -0.38408554 -0.4688922 -1.2935151 0.93564534 -1.6498835 3.0335186 2.026228 -2.470379 0.6863235 0.16094011 1.3036231 1.3114204 0.87264514 0.029494308 0.15699984 2.851544 2.2219424 -1.6790104 -2.3574066 2.4043117 -0.8643024 -2.1471233 0.53925645 1.7619005 0.42667672 -2.1661782 0.28096852 -0.29575765 0.5128833 2.3587139 1.6738715 0.7277398 -0.12796581 -0.9051204 0.19054115 2.431952 0.9514366 0.62947875 0.10789353 -1.1754371 -1.0175091 -0.17131408 1.7647202 -0.7449691 -0.44044918 1.6357532 -0.036810607 1.0341188 1.4178432 -0.5873745 1.3738225 1.6806777 -0.75385284 3.2750065 0.21929249 -2.0087879 -0.94931847 0.8530579 -0.065198615 -0.10850605 1.0871748 -1.9630325 1.1212125 -3.1261642 1.3607697 -0.93860734 1.6107606 -0.70955527 0.6600879 0.6499778 1.039221 -2.2465897 -0.7618922 0.31410873 0.87911457 0.861936 -0.3457655 -1.6673042 -1.1710147 0.95912683 0.59966767 -0.50096625 0.6126746 -0.4095408 -1.6571745 0.6426293 0.12834705 -1.5706805 0.6080039 3.0547457 0.6604619 -0.118771344 0.9450982 -0.27100265 -0.040466156 1.1080958 -0.95900023 0.20555875 -1.40845 0.25992158 -2.1834397 -0.78084683 -0.8463379 -0.28246993 0.7179489 1.3496314 0.20045802 1.1928422 -0.7684535 -1.1913457 -0.07258123 1.2770994 1.4146196 1.007017 -0.15329215 -1.1759425 -0.4488896 -0.6488861 -0.20552403 -0.8445765 0.5366971 0.9960821 -0.7427616 0.72114944 -0.5307355 0.8347955 -0.2496071 0.6695812 0.48227856 2.5176618 -1.0162024 1.0251486 -1.293587 -0.3677966 -2.5292768 0.48317215 0.57739305 2.5354927 1.8389077	2-iminobutanoic acid is a dehydroamino acid that is 2-aminobutanoic acid in which the amino group has been oxidised to the corresponding imine. It is a dehydroamino acid, a ketimine and a monocarboxylic acid. It is a tautomer of a 2-iminobutanoic acid zwitterion, a 2-aminobut-2-enoic acid zwitterion and a 2-aminobut-2-enoic acid.
71464614	-1.2855029 5.445582 -0.13008168 -12.048 -1.8967307 -13.0303135 -1.0365878 3.7954965 -4.8803883 0.64915717 4.7036242 -11.787381 -1.0772767 -3.3341882 -3.8663087 -5.453273 -2.1672394 -4.371619 -11.735002 4.9334846 -10.6616125 -7.404054 -3.7543795 -7.7852774 -4.893252 0.60318947 6.2052946 6.0161953 -4.8562083 -9.348144 2.47104 -6.665501 -2.6554592 8.298556 6.173312 5.3630686 -3.0574112 4.916528 -0.93571824 11.222373 -2.6351194 -0.7226702 -3.7337778 -2.1912332 -14.257839 -1.7609828 -0.18393138 4.824747 -2.4238586 10.166286 7.6164427 3.670385 0.6699274 5.268182 5.637778 -0.59089106 6.9919906 2.2172039 -1.9263333 -5.627711 -0.57386804 -7.127194 10.90362 7.1240664 -9.107416 6.279112 9.681582 6.2974243 -0.9557034 0.903245 0.4030922 9.143085 -11.648928 -1.1915741 -6.0626264 -1.0469114 -6.4454937 -0.39100558 2.560836 10.765323 -10.932521 -3.6961071 -5.9511204 8.862935 8.546821 -6.0920854 0.35037845 5.9650645 9.041754 0.41163126 -3.306197 0.17132731 -3.1318123 5.3979735 -1.844284 4.611963 0.7215159 0.8690853 -6.8767185 3.9755185 4.2597938 1.8725928 -4.901942 -5.170973 0.43830985 -5.6545143 -4.74059 2.17883 -2.6175098 6.5958114 -7.8189073 -7.460665 -8.555942 2.1134179 1.8681445 -2.4447181 3.201564 7.8302593 2.8273742 7.977772 3.5255542 0.12489089 -6.3714957 0.40623027 3.5606687 -9.677601 13.79036 14.356503 -1.0928409 1.8633711 15.338415 0.3512633 -9.235563 10.078923 7.267879 -3.8470592 -4.4229093 -0.23414782 16.875404 -0.2827187 -3.453758 -5.0135174 0.28158057 7.1758747 11.9927225 -14.372471 -3.0293212 7.0963836 -8.856004 -1.2136409 1.8584433 -1.7632058 -7.8560266 5.6727405 -0.26851383 -1.8840818 7.462013 5.9281206 9.238138 -5.123285 -10.971296 0.22224736 -4.012382 -9.787204 2.3073673 -8.421704 15.0751 4.416757 -5.60793 -0.30383718 -4.722605 9.478852 3.3732738 2.3284445 -2.1651928 -5.703138 15.056806 14.074033 -14.657814 -18.502876 7.2157435 -2.8373618 -6.2464457 4.91965 7.5785065 4.094328 -3.8194666 3.1782703 6.436839 9.95956 10.48466 10.278677 3.524673 -6.871751 -2.5291853 0.70983404 5.47276 4.9756985 2.9420617 -1.2894461 -5.5643134 -4.617438 2.0413132 7.864817 -1.4559252 -3.0662706 7.580918 3.6920815 6.9793963 5.6613894 3.2851946 -1.3997791 -0.5645472 -1.6846944 1.5255468 5.189307 -8.2982855 0.0065912306 5.199883 0.98965144 -0.26252687 3.6349776 -5.8671746 4.7683187 -13.327756 1.7043549 -4.3955626 3.8385909 -10.092241 8.199185 1.5552658 4.135578 -10.81285 -4.4138966 5.8203025 3.185339 6.888671 -0.84540206 -2.8188097 -0.3154471 2.9632065 4.2862506 1.0451288 -2.3575075 4.925018 -4.060131 -2.192546 -0.8059672 -6.090406 2.4110353 9.979104 4.520288 -2.6605859 5.6723375 -4.003681 0.23934096 9.231018 -3.2802196 3.3772159 0.9319445 2.6962893 -7.8729944 -1.6235205 0.44846353 3.853193 2.9687817 5.248062 6.0900908 8.513044 -4.740538 -2.0951304 -1.6379182 1.6228834 5.4927998 9.793249 -1.7890217 -0.13222209 1.9176365 -2.9951084 -2.6968489 -8.801706 1.8357551 -0.78973913 4.591079 10.257462 -0.38248733 0.044969823 2.602469 4.722481 -2.670743 14.125733 -1.570257 7.429097 -7.9187455 -3.9977577 -10.674045 0.3714152 0.86951506 4.992496 4.611639	Asn-Leu-Leu-Ser is a tetrapeptide composed of L-asparagine, two L-leucine units, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-leucine and a L-serine.
13243	0.5113617 4.6895156 -0.058468476 -2.483064 0.09007175 -6.3286223 -4.0190215 2.2488258 -0.9830614 1.9652584 5.603124 -3.642683 1.1545832 2.2967248 1.5394573 -1.3057219 -1.0869244 -0.37692934 -4.865259 2.3578782 -3.0733912 -3.442574 -0.6679806 -4.027618 -1.9115045 -1.8802589 -0.44848058 4.184213 -1.6565645 -2.9014623 -1.4028227 -1.6642817 1.2421863 1.1941725 0.20724808 3.2448843 0.17765063 3.165344 1.1698083 1.1634439 -1.7134277 1.8577478 0.6603811 -1.8620521 -0.46249935 -0.5475002 4.4457603 -1.8392507 -1.5077678 0.89892906 5.7373743 -0.81279826 1.9411583 2.7308288 0.81845 -1.5689296 -0.52484864 -2.4925025 -3.8592103 0.4162227 0.20850708 0.52444005 -0.5156847 -0.019076586 -0.63995516 2.853252 2.027574 -0.20886272 0.20712067 1.1846406 0.9912268 0.11527642 -0.5937346 2.141017 -1.9167807 -2.6353562 -3.6644826 2.732667 5.1003127 1.4601057 -0.42715886 -4.340523 -1.0937409 -0.2024597 0.946849 -2.9627266 -0.15771389 0.10301153 3.6717157 0.5343659 -1.0739787 -2.3819454 -0.14412555 1.9323227 -0.51310956 0.4487304 3.3140879 -2.0109854 -2.4539692 -0.6155307 -0.9465569 -0.8324394 -2.6959074 -1.6690981 -1.0461569 0.44357413 -0.5445003 -4.9875255 2.479717 1.544158 -3.7648578 -2.5886443 -2.4159992 -0.3714609 2.4625046 -1.6333102 -0.4447518 0.9313301 0.6268989 2.949945 1.3915728 -0.6167135 -2.2760067 -3.9944847 4.507304 -3.9017198 3.765336 4.514336 -0.3557949 1.2897837 0.86849767 -1.6243875 -4.7052684 2.2758849 1.6490736 2.7843292 -0.1954883 -3.916769 3.4389408 2.322466 0.5964148 -0.630041 -1.4097886 2.7095664 6.90262 -4.359476 0.11931293 3.7494638 -2.1107414 0.52715856 3.6113987 -2.2166166 -5.2676907 -0.93435293 1.2548954 0.61151487 2.3479538 0.48096955 1.3150141 -2.0732625 -3.2966413 0.42159572 -2.7902694 -1.547265 2.1412065 -2.084691 5.8826265 4.4043427 -5.271917 -2.688267 2.5007012 2.0340204 3.3007433 -1.0954099 2.7218287 -2.1230047 5.934808 2.4436483 -3.6211898 0.09557365 2.9326017 0.18894723 -4.894992 -0.9708257 0.14855628 1.1283915 -5.186184 2.1701643 -1.0341986 -0.3379996 4.291787 1.3935957 0.19842699 -1.7269751 -4.494488 -1.3074412 3.195842 0.18542445 -1.0688002 -0.083744384 -2.812593 -4.986919 1.8376877 2.7592852 0.69457054 -0.09143611 1.065321 -0.22018103 3.5841644 3.553897 -2.2626538 2.9152508 -0.09404271 1.3698676 2.2233558 0.29885805 -1.5010917 0.42446673 0.18076374 -0.7504737 1.2200671 -2.7007427 -4.6285605 -1.7892948 -2.5414777 0.075895496 6.5320935 -2.0039492 0.95269907 -2.1667018 1.1328743 6.011606 0.940875 -1.1433291 -0.20202038 1.1060958 -2.4895577 0.75221455 0.30526897 -0.085097134 1.5253037 -1.6909302 -1.4801769 0.31231117 0.028829634 -1.8429942 3.7443147 0.87783045 -3.3753262 2.176568 -0.3461834 4.3302503 3.5134342 -1.9601083 -4.256005 -1.5210146 2.0346365 -3.0795972 0.6437191 -4.0462 0.9557726 -2.1133404 -1.0721158 1.2657988 -3.8045166 -0.480626 -1.866187 1.9046872 1.7911142 2.1042106 1.421807 -0.4948708 2.7868562 5.9524035 6.556294 -2.9803138 3.2700446 1.2019145 1.7501204 -0.027489416 -5.71493 -3.935864 -3.2521064 2.6130826 2.4123468 -1.8326823 2.7586572 -1.255387 2.3291633 0.31648946 4.6123934 2.3121872 3.7445703 -2.8070931 3.3650014 -2.104492 -0.16980836 -0.29382157 1.6630203 2.4410713	4-nitrophenyl acetate is a phenyl acetate resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of acetic acid. It is a member of phenyl acetates and a member of nitrobenzenes. It derives from a 4-nitrophenol.
7019081	-2.0480008 3.2033384 -0.29842693 -5.064238 -0.44974756 -7.274303 -3.743984 1.7913058 -3.5000253 0.018710967 3.6480432 -7.2193995 2.677593 1.6109693 -0.24716568 -1.8938407 -2.0663893 0.08594966 -8.18387 4.1594543 -6.9036694 -3.259801 -1.8257966 -4.802947 -3.1780057 1.8722445 0.67154014 3.8984838 -3.5043576 -4.550356 0.96342015 -3.4862394 0.4484594 3.9420717 2.6588778 2.4928505 -0.1279996 2.8654678 1.2414794 5.293011 -2.1679296 -1.3461717 -2.3145616 -1.7359401 -6.433864 -1.6066121 1.2471657 1.2643067 -1.5641077 4.7245665 4.358687 1.8936689 0.78288305 3.4629233 2.6588478 -0.9898422 2.3753595 0.10057476 -2.7402737 -2.9915428 -2.7429233 -4.706322 5.0470953 5.54644 -3.764901 2.690849 3.1546807 2.2274597 -0.26091194 0.43186972 -0.7855129 5.1262975 -5.395171 -2.4586396 -2.7860882 1.2303214 -4.320839 0.13876145 1.3978335 6.317413 -3.0333517 -0.28582186 -0.2295184 5.451918 2.3903725 -2.3209605 3.0182354 2.0030487 5.505384 -0.20487122 -2.2655523 -0.9236448 -1.9728109 1.3492674 -1.0144153 3.1641533 -0.38077134 2.2901125 -5.0831017 -0.06568109 1.2112733 0.96898204 -3.154928 -3.6501963 0.9979297 -3.558032 -0.12616038 -0.10011113 -1.8699868 3.772323 -2.207772 -6.4915876 -4.782677 0.08033703 2.4024665 -1.5982311 3.8889453 5.0163217 4.361424 4.6005316 2.405862 -0.604791 -5.5260406 0.4694382 4.503787 -5.042379 7.98331 7.5654087 1.5434033 0.89620644 8.804837 0.8226221 -6.278608 4.239514 6.8059726 0.037690863 -1.4115118 -2.6141257 9.7116995 1.7782996 -1.1013302 -1.7073295 0.97385675 4.9875026 7.5085425 -9.517187 -0.38539478 2.5125823 -5.8128266 0.86792225 1.6431968 0.3000942 -8.560258 0.99242175 -0.07308556 -0.9026741 5.75126 2.5477326 4.5702143 -4.1826096 -4.147891 1.881646 -3.2994597 -5.911221 2.1901395 -7.0026455 8.197894 2.817766 -2.4709623 -0.54944277 -3.736124 3.6969936 2.9017167 0.25555468 -0.69933134 -3.352083 7.9795985 6.0452356 -5.9882817 -9.094509 4.8872395 -2.02004 -3.703703 1.0178488 7.9465237 0.20178738 -3.9985704 2.3819828 2.635033 4.024492 9.215493 5.367279 1.1367697 -4.367142 -1.802116 -0.25546393 2.0323596 0.6520954 0.36873177 -3.385543 -0.22494441 -4.4634356 3.066966 2.5101533 -1.6489525 0.672749 3.7284853 1.9839622 5.7070994 4.6649604 2.467064 1.8516839 2.1336064 2.1947174 3.5173225 3.5965362 -4.7725387 1.8304816 1.8895603 -0.18891598 0.1740637 -2.4921055 -4.796679 1.2580079 -8.944602 0.48705116 -1.3834894 -0.58751917 -3.3832738 1.8200313 -0.9614417 4.3092947 -3.597717 -3.7058494 3.7199996 2.3235755 3.0184994 0.08120234 0.32729834 1.0748906 1.4386295 -0.16506365 -0.59306335 -0.8546746 2.5995972 -3.2840908 0.27757794 -0.8602805 -3.9459035 1.1825196 4.8710833 3.3038905 -0.7384376 2.8435469 -3.8592591 1.35061 4.74652 -4.1297073 1.2740923 -0.21088699 0.119237304 -2.9115036 -2.2088444 0.89318323 -0.061464347 0.932545 2.5177674 1.9531429 4.702338 -1.5263195 -0.64805555 -0.7702253 1.0459816 4.0017576 7.1598196 -3.9085305 1.8106322 1.0869311 -2.0776892 -2.417313 -2.7660818 -1.3868976 -1.9139444 4.8634315 6.694418 -1.8570929 0.93803495 0.5157091 1.9721973 -2.6443543 8.435258 -0.1716459 3.4355605 -5.2763715 -2.403337 -4.4155083 -0.6191242 0.08454266 2.2560678 1.9885628	Ile-His is a dipeptide composed of L-isoleucine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-isoleucine and a L-histidine.
9548661	7.578335 5.700252 -0.5894691 -4.559247 -4.802746 -8.106826 -4.6532507 0.752309 1.9808251 8.99968 6.3761077 -7.3692303 -2.6597905 9.038274 0.5684118 0.33318523 10.202164 -3.5230484 -10.332743 6.457202 -8.745759 -9.838625 -9.010089 -3.110806 -10.009551 4.1048226 3.356298 16.092094 -0.53675365 -7.4888935 0.33653268 1.3930476 -1.604481 7.85625 12.706148 -0.8724812 -2.276495 5.9697313 -5.6238065 2.0924022 -7.2203856 0.28946006 10.166792 -0.19299555 -3.5434852 -2.0527039 3.018866 -0.6086563 -2.3452 6.9270415 6.5258813 -4.2517896 7.0359626 -1.1012675 4.8374777 6.0125027 1.2719665 6.3243318 -2.1485682 -0.61330014 7.3404193 -8.535735 -2.21939 11.705202 -4.5063877 -3.0584946 3.522899 5.294151 3.2656674 -5.9109335 -5.204869 4.444586 -7.7583933 0.051304474 2.7240736 -6.4297953 -4.55044 7.985834 3.215107 3.8728275 -4.247007 -2.9841678 -1.9949208 8.222163 2.8918326 -8.491853 5.911145 -2.9530933 11.733329 -4.953555 4.854433 -0.9302284 -3.2601929 2.233826 -4.0152793 5.3366337 -0.40330407 1.1661475 -4.101849 -2.5551949 2.629532 -7.972088 -10.191685 -0.0043295994 6.286305 5.0794444 -9.066115 -7.1542068 -6.3214574 9.371881 -9.877603 2.5485413 6.394795 -0.039203122 7.8575835 -7.1732 -0.075085044 0.1389297 7.227433 8.295535 5.4302607 2.4972317 -5.429784 -2.3762956 6.369962 -12.064091 11.055443 5.696241 -6.5649147 8.162886 4.8970156 1.8001459 -10.2366495 3.1257937 8.970058 1.5008416 7.2085137 3.415476 10.273349 7.186446 -6.868743 1.2768495 1.4741807 5.3653593 2.5250192 -4.6679277 -6.9048963 7.359896 -5.9396734 1.1097151 -2.528362 -1.4289504 -7.8877 1.6897193 4.6631265 -2.7489865 8.073081 5.3942003 8.081215 -3.289261 -10.721658 1.4226124 -6.9752316 -5.511121 -11.62684 -4.261761 10.688209 3.1910918 -6.8353033 -2.3956537 -1.5335902 4.5716715 1.6087911 2.4160275 -3.337438 -3.3949623 1.9334003 11.123672 -2.636459 0.4493686 -1.5708636 6.4953947 -7.1016045 1.5067531 5.543876 0.34268555 -0.70240873 -1.8971074 4.253275 5.5472817 8.644204 8.9249525 4.4196305 -6.808849 1.4636292 3.925581 6.2497044 2.1957912 3.1151977 3.980165 3.4198194 2.0975409 6.8342934 8.642078 5.3002534 4.398083 3.502382 0.046422742 2.5545127 7.2020144 0.4332828 -2.1896427 -7.0958843 -6.4556465 1.454547 3.4465952 0.2707542 -4.9267945 -0.8142045 -0.48103452 4.245986 -7.0046353 -4.168746 2.1863904 -0.61152154 -8.003647 -5.5916767 1.3488969 -1.5879018 6.7021437 0.20594549 -1.5067887 2.631109 0.4683364 2.540732 3.5686398 6.648991 0.6550398 -0.6620285 -7.51502 -5.8315253 -1.4216181 -4.0985274 2.0034354 -3.8796327 -0.90491694 -1.7050633 4.8564997 -2.922769 -6.1872187 4.9384956 0.940215 -3.5589435 4.5897985 0.51954085 9.072307 6.5865307 -5.0572586 -1.0083333 3.0172002 -5.31124 0.75913715 -3.4493463 0.6302078 -4.0121408 -2.7072856 1.6721117 -3.447494 6.7562327 -1.8224932 -3.2531216 -1.8750119 -1.7527778 5.5426474 10.119716 0.32418185 -0.47730064 -3.8486335 -2.8553066 -6.898544 -7.9444246 -3.807589 1.8169335 -0.46165392 1.6767051 -8.915816 -12.106431 -3.6174004 10.537473 3.5147007 3.9672306 -2.2163565 14.397384 -0.908366 -4.436719 -13.294787 1.578596 -2.602254 3.9402027 5.5374503	Deoxycholate is a bile acid anion and a cholanic acid anion. It has a role as a human metabolite. It is a conjugate base of a deoxycholic acid.
21630866	-0.09477843 0.6910987 -0.91893935 -3.5028446 -0.5346808 -5.1465397 -1.0756282 2.368404 -0.68321073 1.7786939 3.6744375 -6.202526 -1.0901203 2.320535 1.0420585 -3.3427677 -2.6089063 -1.5873941 -6.0471373 1.8784758 -6.302826 -2.331143 -2.0379677 -4.3386617 -2.261973 -0.48722878 0.18484768 5.7440085 -4.49243 -2.2082546 -0.5152502 -2.469211 -3.1406178 4.238707 4.099605 3.1484315 -2.9119217 3.4436605 -3.006466 0.12847519 0.41648862 -2.063802 -0.24395028 -0.6088848 -5.328443 -0.57990557 2.206655 0.1729085 -0.5935817 5.040361 2.9227724 0.92297935 3.2075558 3.3335779 0.5295751 -0.5755358 -0.4197796 0.1841918 -1.4949279 -3.068306 -0.3752168 -4.5152555 1.8698168 4.388811 -2.0149412 1.4267747 3.1115003 0.5450846 1.4853088 -0.60540247 0.48149252 0.45767105 -3.4924421 -0.04803498 -2.7384624 -1.8639929 -4.4230523 5.113977 3.132692 4.8967137 -1.356322 0.3263015 -1.6257873 3.1543756 0.71166754 -2.0994556 0.22357684 2.048989 7.2168813 -1.1724212 -0.75116855 0.63697106 -1.2013361 -0.30498564 -0.9018258 2.8382368 2.643486 0.019842878 -0.5241176 3.3727903 -0.7440503 1.7609459 -2.9514742 0.65860116 -1.635872 0.69977826 -2.2394698 -1.1847335 -0.019696161 2.7478836 -5.7649465 -1.4642581 -3.0160456 -1.0296954 0.9992012 0.8462324 0.14221092 2.197453 0.907866 6.196394 5.147027 1.756621 -3.4021144 -1.0968759 1.3528163 -5.342525 5.7396717 4.079266 -0.22672075 1.2203026 5.7980685 -3.0987468 -2.896923 2.6512227 1.0270605 -0.9912808 2.4868772 0.5944159 6.0214686 0.46139157 -4.536466 -0.29544148 -1.4825592 0.96835345 5.6907377 -5.4048767 -2.1210203 3.9487638 -2.2155325 -0.697754 0.832274 -2.5131774 -2.5556896 0.91034794 1.0151333 -0.778188 1.1366239 2.5658298 4.168362 0.25556105 -2.7071185 0.85479635 -2.9934232 -1.974175 1.1211196 -1.382558 3.3371565 2.1735404 -3.530311 0.35315347 2.6834843 5.3955083 -0.028969646 0.41720843 -2.226442 -2.038066 6.071135 5.518152 -4.4574027 -6.8324313 0.9788921 3.8714015 -1.9256436 1.2722082 2.844791 3.1449733 -0.34724045 2.6336122 2.071992 4.6940484 2.4634304 6.677865 0.17197053 -0.5514318 -0.5197772 -2.5854092 2.0717418 2.5834193 0.71532166 0.3392706 -2.8087304 -2.2128437 3.6330984 4.9500074 0.9578115 -0.25047484 0.6038177 -0.25872442 1.5990583 2.3557436 -2.2833974 -2.273462 -2.5832458 -1.5134082 -1.0864931 0.496351 -0.30777854 -0.703845 1.298648 -0.87333965 -2.7530327 0.24683051 -3.5240047 1.5697554 -5.694398 -1.3320922 -1.4838603 2.4694414 -1.6318364 3.4177713 1.1351498 3.7739286 -1.6907492 -1.427569 2.9444025 -1.0293695 4.150286 -0.45157647 -2.811546 -1.5223421 -1.2696875 0.52447337 1.970662 -1.468372 1.5217279 2.1216528 1.6286834 -2.0057664 -2.166751 0.26888198 1.1379448 1.2344279 1.3999817 1.1311277 -1.8265066 -1.4241755 1.1607448 -2.138683 -0.7726986 0.67371416 1.9303514 -1.4510772 0.3420247 0.495328 2.600949 0.039708838 0.76172733 1.211842 1.9435657 0.5514741 0.13470823 -3.7287016 -0.36217618 3.3099668 5.733661 1.7764668 2.0075927 -0.09090312 3.3738115 -2.1650555 -4.415093 -0.3422162 -2.6946464 2.920156 7.0464087 -1.5125 0.48443335 -0.66151226 4.527236 2.2933922 6.4529843 0.35416305 4.879437 -3.9640832 -0.9376857 -5.228636 -1.479289 0.34994125 2.3704236 2.330134	2,6-dimethylheptyl sulfate is an organosulfate oxoanion that is the conjugate base of 2,6-dimethylheptyl hydrogen sulfate. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a 2,6-dimethylheptyl hydrogen sulfate.
10321583	1.4894058 4.956791 -4.5990715 -3.9743555 -3.2233293 -5.125671 -7.019624 2.9004338 0.9363817 8.666592 9.665563 -9.301547 -0.18066126 14.101996 6.5782633 -4.807142 8.858915 -0.9031592 -13.516303 5.4324193 -6.4493346 -12.263654 -8.673514 -3.1637907 -4.826985 1.8920203 0.6379242 13.908897 -5.365099 -8.820347 -1.3815751 -0.38711452 -1.5866482 8.53319 7.5962024 5.871306 -1.7459183 7.255943 -4.7615995 0.4071709 -3.4959464 0.43412584 11.491698 -4.124087 -3.917403 -2.0695176 4.9826074 -3.558968 -2.6705196 7.7771425 7.1710153 -2.4512954 5.922955 3.558693 -0.9162196 6.1810474 -2.257315 2.648257 -2.042637 -1.7609872 5.584976 -4.262242 -3.5608685 7.1859584 -4.7605095 -1.1550736 2.411771 6.5532994 -0.48041204 0.8359481 -0.09292629 0.12964387 -5.7637405 -1.2446808 2.1794875 -6.0614467 -2.5373178 11.640108 8.086103 9.933127 -1.826917 -3.835589 0.64803886 8.37366 1.0836643 -3.9845314 1.6410441 -4.221118 13.679793 -5.470377 0.77538705 -0.3601628 -2.4212658 1.9289986 -1.813623 6.121852 2.5420437 1.308744 -5.573227 1.2608937 -3.035024 -8.982586 -10.979026 0.7479994 5.656307 2.9183805 -3.5482733 -8.438584 -1.5320133 5.4913344 -12.053217 1.6515626 -1.2049634 -4.033346 7.5161185 -3.5366998 1.1489307 -1.9125301 1.9866002 13.137146 5.3025093 1.8693435 -6.2895656 -4.0144987 9.163022 -11.300257 11.414685 1.4264965 -1.9224558 9.27464 7.5663605 -0.54332346 -8.338782 1.5933399 10.849776 3.0501258 4.5837936 1.1595339 10.087889 11.06416 -7.336809 -0.84924 -1.401866 4.717141 4.886659 -7.209453 -8.2294855 5.0513563 -6.82447 -0.9835621 1.7186797 -4.9201264 -10.095612 2.1084025 0.8509916 -2.812944 7.170549 3.945073 4.7410316 -6.1021023 -2.8075778 3.6395059 -7.6622725 -3.4315774 -1.3406403 -2.0441215 8.268934 3.1228995 -6.8847756 -4.6307883 1.8914926 4.3536353 2.8342054 -0.61754596 -3.1378763 -2.369036 3.5845828 7.6344743 -4.420027 1.0605878 -0.5173075 4.6304173 -9.19863 -1.6262107 4.2467966 0.26811093 -6.2815027 6.4201117 1.0431751 1.9580795 7.7709985 7.77656 3.757066 -2.8295665 -0.4098969 -1.3930008 8.09115 -1.4017637 1.1447505 0.5220627 -0.5542118 -8.3174 6.121867 9.538908 0.79346436 5.179679 3.3913798 -2.2868602 4.723649 5.9758086 -0.964551 5.355039 -1.0256302 -4.416955 4.730541 -0.06842394 -1.1985843 -0.9402119 -1.8988945 -0.25441694 2.370158 -5.2106557 -5.4381785 1.1142187 -3.924941 -8.103153 2.8303113 0.9796467 2.7046146 0.418935 -1.1148448 4.6885405 4.1736236 -5.9335876 2.1909122 2.6333768 3.6052048 -0.8789085 -0.8166686 -8.616601 -3.7138088 -2.6481256 -7.027088 0.915052 -4.6334476 -3.1130588 5.1018133 1.9646391 -3.729309 -3.4712648 4.9750094 4.345525 0.19606026 1.7738849 -2.8640423 1.9872665 7.447985 -5.083477 2.2366912 -3.6936095 -3.6814358 -3.950243 -6.4707537 2.9784598 -5.089654 -3.179377 4.628613 1.0866346 3.7361193 0.63458157 0.75132924 -1.1554527 -1.6713151 12.1157255 8.097281 -2.8400667 0.38597187 2.8670611 1.7398198 -6.9187975 -13.141324 -4.6644087 -2.7275417 4.391543 7.958829 -7.7491198 -5.2917047 2.5745027 12.437937 3.7670379 5.211019 -0.3211075 12.536408 1.8124318 -2.8233588 -10.971776 4.42396 -1.2653124 2.7429686 7.6603107	Dysidine is a sesquiterpenoid isolated from the sponge Dysidea sp. that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl group and one of the hydrogens attached to the nitrogen is replaced by a 2-sulfoethyl group. Dysidine selectively inhibits human synovial phospholipase A2 (EC 3.1.1.4) with an IC50 = 2.0 muM. It has a role as a metabolite and an EC 3.1.1.4 (phospholipase A2) inhibitor. It is a secondary amino compound, an organosulfonic acid, a sesquiterpenoid, a member of monohydroxy-1,4-benzoquinones and a member of octahydronaphthalenes.
70679061	7.9933124 20.598383 6.642204 -8.888902 5.4667616 -25.999912 -3.9174337 16.76487 5.354239 13.521631 16.348862 -14.225556 -3.1177638 6.4462185 4.7099752 -12.001189 4.609297 -1.6237049 -31.143211 12.82402 -23.528954 -20.243292 -19.338964 -17.176947 -17.08205 7.8667493 5.719182 17.409344 -8.412055 -16.755306 -2.5014594 -4.671518 1.8008486 16.721447 19.025677 8.632915 4.216014 19.750278 -0.83343405 7.6667395 -15.185364 -0.24607593 -3.3366706 -7.7331634 -18.62948 2.0855021 8.09578 -0.0759494 -4.971131 8.305347 23.580942 -0.70849144 14.406559 11.138199 19.566572 -5.0305786 4.661052 -2.13768 -9.885107 -11.948327 6.850902 -12.827609 10.138716 12.615887 -3.50529 -0.569923 9.509656 1.0130935 5.796082 1.7975787 1.6890489 9.479833 -20.6443 6.7486515 -4.130373 1.846507 -19.146782 6.5071893 6.018175 6.8744187 -9.732589 -13.150145 -2.0628226 6.76163 3.5374389 -3.987001 12.716844 10.908036 15.35698 -7.07518 -5.1138964 -0.06865424 4.9816275 3.7922328 -8.56009 1.7208488 14.914236 -2.2184896 4.4649982 2.6826897 10.597688 8.138848 -11.54507 -3.7432537 -3.7470262 -4.024047 -0.75560987 -2.394689 7.5582023 21.852303 -19.247606 -5.868596 -13.18542 -1.6481713 16.060575 0.040320322 -1.9148223 -0.11378828 14.112053 12.812214 20.206934 -3.5835092 -25.831165 -1.5343264 10.642615 -22.747824 29.145363 17.602001 -2.8662658 19.796286 14.077626 -0.120614946 -18.151701 18.32026 24.67541 1.4453669 7.3584037 -0.8411788 29.176456 14.122469 -1.135895 -7.0313373 3.5992332 18.46932 28.277466 -23.65205 -3.265133 26.269978 -21.351458 3.4243715 14.89168 1.7308184 -24.272717 0.8233769 -4.862889 4.8002663 19.913082 20.91398 22.854185 -10.211172 -15.746811 3.3973067 -19.770252 -12.303677 9.393722 -14.427389 28.11372 11.230853 -19.375895 0.015899763 6.641117 13.047243 11.70874 -7.104028 1.5630395 -7.2234783 24.590496 11.465166 1.0587953 -8.623654 3.4542665 -1.0378704 -8.635939 -2.347303 11.842275 0.33697623 -4.4919696 -1.5948275 4.6638875 1.4080245 16.405262 15.247136 1.8003912 -2.6769252 -9.483494 4.790621 3.6175551 -2.6021957 -3.4037805 -2.9339902 -11.073239 -11.127213 11.811849 19.177359 2.9620423 3.3569171 3.4259245 -2.159388 14.616335 14.74148 2.9875395 2.6745467 -0.68904316 3.4673119 -0.5727679 9.957014 -6.1364284 5.8839912 13.861195 -0.1322751 -2.1413145 -7.356594 -9.173688 8.426598 -18.746996 -11.219779 -3.4944992 1.4446728 -0.6327688 -1.6613773 -1.5935436 13.743631 -6.7279444 -7.816518 3.7575173 1.395756 20.112146 -5.4962015 -2.139058 -4.6882625 9.076801 0.28656203 -1.7789526 -8.326105 15.359817 -2.0721712 2.333824 -5.12822 -4.281366 -1.3347149 16.089281 8.786678 5.3958025 0.97060406 -3.6115983 8.135613 7.106723 -19.552885 -4.434076 -4.3890185 0.50024474 -9.847845 -1.216043 -3.800774 7.2050695 -2.6055505 5.3462043 3.694668 11.299952 -7.6596255 -0.30741453 7.303606 15.879134 1.1168187 24.332064 5.252042 0.15243094 -14.262796 -0.9489069 3.1087506 1.2534937 -6.723872 -8.792231 -0.20428646 15.288931 -9.038402 -0.30807936 -7.9052076 8.345792 -6.072499 19.462782 1.2070979 16.039743 -8.056444 3.3082502 -19.488386 -3.8776512 9.410442 7.998029 8.7839365	3-hydroxyadipyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-hydroxyadipyl-CoA. It is a conjugate base of a 3-hydroxyadipyl-CoA.
82145	1.1436136 1.5767663 0.22655198 -5.1448016 0.3826606 -3.1634893 -0.17907757 4.9121065 -4.63064 2.260962 3.334839 -7.363699 1.1917044 -2.4920537 -1.6253386 -2.9737232 -1.6003041 3.1145754 -7.062268 -0.44139695 -5.377534 -2.8330922 0.36209193 -10.071873 -2.0528703 5.4404655 -0.2403452 5.9208846 -3.9893103 -4.095348 0.09099293 -3.4525387 0.3891297 5.323489 4.654738 4.490725 -4.260954 9.683935 -1.1435337 6.1566515 -2.4722939 -6.8383136 -0.50095516 -2.0676386 -7.633877 -0.11628093 -1.3532189 2.1934814 -0.872658 4.8406744 5.190677 2.7247417 3.455187 5.124176 3.6884236 -4.294095 1.2315904 -1.1610599 0.8327449 -2.4931407 -1.918054 -7.896306 1.4171011 9.377628 3.7840638 1.7023941 0.09722905 -1.5261793 2.4622717 -0.70707226 -0.06229475 -0.8157023 -3.575266 4.0081 -2.0886822 -0.15763724 -0.06441367 3.8281178 1.1469952 1.1544334 -5.627481 -1.5532296 0.25409013 5.8902464 1.9152026 -1.759325 1.9945114 2.3814669 8.986983 -3.2916648 2.1033375 3.870863 3.4894502 -0.8885766 0.4792606 0.18887798 0.8598627 -1.0999522 3.2037928 5.5221386 4.3231516 3.807054 -3.8626313 -1.2645732 -6.2189674 3.9407165 0.5953574 2.103413 1.5926304 7.056754 -3.4271035 3.6253102 -5.5617194 -1.2023304 0.27889326 -0.809523 -0.313245 3.1993816 5.267029 7.3019543 7.1464934 2.9684691 -5.846946 -0.91910446 1.7156179 -9.338604 5.2125006 8.051303 0.41559044 3.5182045 8.767392 -5.491351 -4.263178 3.288426 5.2575607 -1.36396 3.467315 1.9531171 10.785478 -1.5378019 -5.2955313 1.4710022 0.43158045 4.2073584 8.663397 -10.891938 -4.736528 7.978376 -5.2397175 1.4316031 1.6961865 -1.2256062 -5.3985295 2.6704814 -3.1868098 2.5495224 5.3373823 7.0699835 8.940321 0.30352977 -6.4368606 1.3165141 -4.145413 -5.324388 4.0737386 -0.51410407 5.312253 7.086421 -3.5466592 4.746589 2.4202228 6.747206 -0.5546835 0.4775889 -1.2948275 -1.5443006 10.20282 3.90037 -9.678572 -10.235258 1.9524949 0.37597066 -3.6434283 1.4733063 5.900437 4.082534 -2.466626 0.7746736 4.4425106 6.612462 2.7638412 9.165525 -1.6484345 -1.2078898 -0.86577976 0.92651856 1.2019317 4.8194113 3.8930717 0.7076557 -5.385886 -0.6670182 3.1424077 3.107323 0.66594297 -6.161663 0.9178571 -0.12668529 0.43188483 1.2865219 -3.5444245 0.14226492 3.9146316 -6.1302786 2.3845384 -0.9941578 -6.337536 -0.87937886 6.877074 -2.0365467 -2.1171746 3.4499373 -4.3208046 3.7888703 -13.780732 1.7615141 -3.957768 0.023785219 -4.826598 5.5043163 0.32951856 2.111611 -4.395939 -2.5756092 0.5555284 0.31273487 7.383572 0.6415935 -2.7241216 1.3232294 -0.75376403 -2.9899566 1.9328078 -0.67486155 1.8451161 1.5998102 2.5601795 -2.3014321 -4.4649467 4.32635 4.7047477 -0.55783165 -0.28604603 2.69798 0.2642943 -1.5502157 4.514592 -5.8023906 -4.187181 -2.8971977 0.5558425 -3.7982118 -0.78565687 -3.3601668 3.1487422 -0.10515699 1.3021626 -5.4024625 5.979163 -2.7832987 -3.6440945 -3.5551214 1.3028661 3.4102435 1.9165468 6.099794 -3.156235 -2.6005886 4.2159243 -4.1479664 -5.031953 -1.8979051 -2.7356315 -1.6507051 6.586888 2.0415184 0.6905499 -0.6493358 4.3003335 4.191934 7.06726 1.0822096 4.836996 -1.5238379 1.9832993 -6.1980715 4.2989106 -0.14977372 4.002338 3.8351011	2-bromohexadecanoic acid is a bromo fatty acid that is hexadecanoic (palmitic) acid carrying a single bromo substituent at position 2. It has a role as a fatty acid oxidation inhibitor. It is a bromo fatty acid, a straight-chain fatty acid, a long-chain fatty acid and a 2-bromocarboxylic acid. It derives from a hexadecanoic acid.
45266875	-0.28372854 -1.1241533 -1.5849364 0.19157825 -2.5776265 1.1066966 1.4217309 1.0806303 1.2604121 1.7124373 1.9120078 -2.5116365 -0.80882084 2.3613133 0.1540745 -1.1942813 4.00566 -0.3707522 -4.1130357 0.32834864 -0.900346 -4.069027 -2.5753753 0.001186464 -1.4917502 0.4063037 -0.6261089 4.402917 0.42926836 -2.5180178 0.88956356 -1.5514938 0.30610543 2.7434773 2.9827127 0.552325 -1.0431329 1.2675436 -0.91520655 -0.99742186 -1.269196 0.75250554 2.4913692 -2.6288252 -1.2858698 -0.9333477 0.91525936 -0.3371334 0.22153564 1.2629472 2.0890675 -1.665268 2.127203 2.672924 -0.41470128 2.757406 -1.20251 0.9346677 -0.22337294 -0.843137 1.5663782 -0.7874718 -0.9202279 3.5060127 -1.1415224 -0.7636759 3.2504191 1.111652 0.573911 0.15380183 -1.9481343 -1.1360683 -2.4103043 -0.34351778 0.98016584 -1.3795675 -0.06781486 3.5798364 2.633785 2.1828613 -0.86925423 -0.662992 -0.11449558 2.923145 0.4639587 -1.7668202 0.55615634 -1.7695129 3.520334 -1.3654689 1.0747008 -0.18117663 -0.85370994 -1.0151213 -1.4407248 2.1637561 1.1859645 0.79096085 -0.5782117 -0.99618983 0.7604114 -2.7478938 -2.36155 0.0057294257 1.6897796 2.618112 -0.7207626 -2.00188 -0.6705958 3.1498642 -2.5175238 1.1001761 -0.3416214 -1.1969402 1.8571336 -0.33218783 0.09115327 -0.69667995 2.552114 3.1378217 0.4090475 0.5836926 -1.6517127 -0.55730397 2.6893773 -4.1379204 3.1109378 0.6143836 -0.65796757 3.114273 1.402724 -1.5796077 -3.7026503 1.724129 3.7011893 1.5373117 2.0743027 0.8338316 2.8720732 2.8330615 -1.2104704 -0.20732352 -0.78337204 1.7308766 2.1094408 -2.139673 -3.0979402 2.987896 -2.013383 -2.2147918 -1.1242228 -0.9819897 -3.7277799 0.71987337 1.0245472 -1.1287149 1.8064878 0.65798837 1.0497853 -1.2637272 -1.223029 0.33827734 -2.1010778 -0.7870697 -1.309328 -0.47554737 4.334272 3.14392 -3.5144656 -2.203578 0.9817145 2.9772835 1.6954013 -1.0771877 -1.1841204 -2.2149343 0.693631 1.8335984 -1.0749327 0.92768437 -0.7211437 0.9859311 -2.1749785 -0.6446052 1.1282548 0.69295454 -3.026932 2.285086 1.3562303 0.34355295 2.1618207 1.244051 0.39791077 -0.84785783 1.3215516 -0.22024697 2.133408 0.02556308 1.0770556 1.0686154 -0.27721435 -0.12295681 1.502833 3.3970163 0.26983026 0.12175304 1.1568354 -1.5155282 0.11089438 0.8935778 -0.6650327 0.98915064 -0.11768763 -2.149268 2.4782314 -0.020366505 -0.23735808 -0.19796127 -0.4131835 1.4150891 1.9115399 -2.6790617 -2.2655978 0.36627752 -2.2129705 -1.5421323 0.48870307 -0.5412715 0.6565826 0.7988024 1.2596633 1.908198 1.2048728 -0.44275314 0.06429303 0.28970087 0.62263733 0.123996526 -1.6128718 -2.8922076 -0.35080865 -1.7370641 -2.4228592 1.4127349 -1.0247214 -1.0667179 1.4256109 1.0640637 -2.9146004 -1.477153 1.7310013 1.0515721 0.8992686 0.7071022 -1.1177436 1.8252537 1.9503338 -2.463971 0.3708945 -1.5290257 -1.6043477 -0.7192492 -1.6206198 0.15345606 -1.6326492 -1.2971517 0.7552383 0.01042977 2.4448318 -0.46385157 1.1829404 -2.404276 0.0313501 3.6954422 3.4830496 -1.0677526 0.05607426 2.4066224 -1.1352065 -2.2829568 -5.391172 -1.8347787 -2.555715 1.6817153 1.4739193 -1.7687852 -3.2123263 0.26582274 3.498985 1.4088598 2.5433772 -1.4921974 5.101194 -0.2705857 -0.2629237 -4.394722 1.8127488 -0.29770234 0.46845686 2.4140458	3-bromomethyl-5,5-dimethylbutyrolactone is a butan-4-olide having a bromomethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an organobromine compound.
258956	1.9570655 4.6317015 -3.017908 -0.60463876 -2.2690346 -6.729229 -8.671742 1.2531207 2.0129976 3.3705306 4.476334 -5.5208907 -0.9881169 11.945246 3.7143314 2.1249106 6.288303 0.86751187 -7.004209 6.230847 -2.7485712 -4.4300456 -7.844806 -3.85295 -3.4170659 -0.2383898 -1.6529498 12.0734 0.03440801 -2.0364053 3.4760215 -3.2908883 2.572216 4.147185 4.2951307 -0.41549718 0.9986019 5.081839 -2.5387185 -3.5135672 -5.523908 4.1072235 5.7850204 -0.89227283 2.2059643 -6.886468 5.0904326 -4.9603086 0.38721076 3.2368155 5.5791245 -5.657162 4.6187935 1.0219574 1.1742986 1.9299588 -4.9960213 0.8497693 -3.2676842 -0.87265635 2.2149456 -3.10357 -5.11229 7.3181176 -1.2671798 -2.0989702 2.3867905 1.1869655 1.1944116 0.20410937 -0.15433042 0.99579513 0.028425545 -0.3060177 2.014652 -2.7905366 -7.005567 11.641919 7.684962 4.0109158 -2.465237 -3.7335186 1.870815 4.805499 2.2905521 -6.347914 2.7199392 -5.5892296 13.477225 -6.046294 -1.3889811 -2.8928378 -2.4107134 -0.60330325 -4.613856 2.1610029 -0.00071024895 -0.39156353 -3.3988066 -2.6038857 1.6367109 -8.380968 -8.46241 -2.767303 5.2010217 3.2444298 -2.1199188 -6.5089335 0.24979028 5.1529546 -3.0417 -0.031302355 0.47688872 0.19866233 9.820766 -5.1531353 -2.0468142 1.4977336 6.673013 5.5376005 2.153518 0.8406368 -2.0873234 0.9803177 7.4961557 -11.244651 8.541989 7.4422317 -3.3061876 5.932583 2.4115384 1.983125 -10.153512 2.9574323 11.392611 5.6265225 2.7905464 0.19586095 4.052613 7.214003 -1.6103336 -0.32742864 0.9554737 4.2748914 4.2733374 -4.618732 -2.2310665 2.7327764 -6.5275292 1.009396 1.4548264 -1.8595868 -8.412166 0.8253835 0.39979938 1.025979 6.423032 1.6936952 3.9173632 -4.28571 -8.26944 -0.174725 -4.355007 -3.7520385 -1.1673905 -3.820687 8.400569 3.9234576 -4.6848774 -3.8519974 -0.6393409 2.6528988 4.495318 0.18920277 -1.018157 -0.45581996 0.12586585 6.811435 -2.3407826 4.427324 1.0893874 2.0084653 -7.678253 -2.8313243 3.7135098 -1.9906547 -2.8751311 0.88254493 0.94205105 2.7678902 5.971833 -0.8100519 2.1987455 0.6197986 -2.4250653 0.73739636 5.140528 -1.4614736 0.29593974 3.6697187 4.990797 -4.136833 3.3539047 4.479844 4.3580127 2.5762684 1.5750349 -2.4180255 1.5365378 4.732331 2.1273549 -0.0062244385 -0.47953603 -4.1313744 2.923896 4.0801606 1.7909575 -2.0500095 -4.2637587 -0.40192854 6.533642 -6.363157 -4.9173136 -2.856351 -2.0730357 -5.5435314 0.30179647 -1.739064 1.7571963 -0.7666167 3.837474 1.7945608 6.3718224 -1.5384866 1.7445146 3.9122891 -0.34617823 2.900544 -2.4889736 -3.8414185 -1.9189671 -8.071403 -7.2535696 1.8120426 -1.4131548 -2.8117554 3.2284386 2.5392332 -5.151195 -4.178403 4.670898 7.048773 4.2819347 1.7615814 -3.3826237 2.1161802 4.229562 -5.455166 -0.5471821 -4.496174 -3.2086697 -3.6775093 -3.5659978 0.34205678 -9.944093 -2.7439923 -2.9437432 0.6710627 2.4154701 3.2146318 0.24888389 -3.5406163 -0.24813934 8.847673 8.540654 -6.3513913 0.10808498 0.9567872 -3.9511046 -3.1951752 -12.686174 -3.1413457 -5.112579 5.2040453 2.8915076 -7.6396556 -2.138638 -1.892585 5.000411 0.6570434 1.344657 -0.72275305 9.925252 -0.9519454 2.1063669 -9.072429 0.7633092 -4.371031 1.0111051 6.2996426	Acetylcaranine is an organic heteropentacyclic compound that is caranine in which the hydroxy group is acetylated. It has a role as a plant metabolite. It is an acetate ester, an organic heteropentacyclic compound and an alkaloid. It derives from a caranine.
10458	0.43949515 2.3303456 -0.4283398 -4.5246005 0.124851316 -4.1244245 -0.4974726 4.395201 -2.8594542 1.825815 1.5963559 -5.746084 0.36223093 -2.378215 -1.3951137 -3.48996 0.19877863 2.7068236 -6.0217385 0.6926292 -3.1146536 -3.1574547 -0.4871912 -8.7702465 -1.1518338 4.804027 0.93777937 4.942054 -4.0154057 -4.354622 -0.7772987 -3.0208359 1.3102105 5.299637 3.037896 4.5444255 -3.0578074 9.486541 -0.60595685 6.2990017 -2.8123503 -3.6083589 0.08283074 -1.1859498 -7.724603 0.25391722 -1.6957476 2.3182359 -1.1829723 4.3540473 4.0790496 2.5008016 3.5683317 5.2438498 2.9557533 -3.3950171 0.73495656 -1.0114347 1.0991304 -2.1908207 -0.40659606 -7.10168 1.2491349 7.636188 1.6016308 0.35286623 0.24935514 -0.08347514 2.587009 -1.1011535 1.288873 0.61309874 -3.0410519 3.1721506 -1.5179638 -1.5745087 -1.2894526 2.8008478 0.89185405 1.3956504 -4.105892 -3.3666823 -0.2975109 4.467514 1.8575447 -0.9442306 0.35278594 3.1409483 6.229753 -3.3799534 0.7250877 4.586112 3.5221827 0.9108827 0.6461042 -0.7832192 0.9273819 -1.2365856 1.7834969 3.586104 2.9048085 1.8910623 -4.094593 -1.7746961 -5.544897 3.2255583 -0.3941865 0.7782634 2.1763136 5.337162 -2.4483283 3.7165737 -5.209291 -1.269397 -0.03767155 -1.1328773 0.64347154 2.980013 2.4075665 6.506893 5.8647933 2.4666007 -4.9883 -1.0774316 1.6704602 -7.6357937 4.358289 6.3353477 0.08436548 2.8795834 6.76428 -3.8393555 -2.783694 1.9457421 4.5961094 -1.2583059 2.6338298 2.009404 10.892521 -0.25394288 -4.1968627 0.934413 0.44920874 4.3687835 7.640493 -10.602625 -4.561708 6.742362 -5.1306076 1.6536719 2.4043434 -1.0220026 -5.560869 1.7648424 -2.8813558 2.6478806 5.6127486 6.9590645 9.865714 -0.52361447 -8.345532 1.5108051 -3.411152 -4.5672736 3.791399 -0.971962 5.7976694 6.1150637 -3.503408 4.3068557 2.479084 4.3790393 0.6166722 0.81609863 -1.4330223 -0.47946537 9.623174 3.9304445 -7.6904807 -7.638458 2.1702075 -0.92250067 -4.4417934 1.8179052 5.587234 3.6524115 -2.916615 0.4356966 2.9275951 6.0422235 4.0161304 7.7532144 -1.0631417 -1.09483 -1.7177647 1.2989411 2.164106 5.0658846 3.7979715 -0.14995965 -6.347929 -0.31006348 2.1751902 3.890963 -0.2814746 -5.445657 1.5736969 0.7735312 1.0221134 1.2506342 -1.5811994 0.84170425 2.9641771 -6.418695 3.206608 -1.9033972 -6.388881 -2.2705224 6.677589 -1.8792644 -2.2735338 4.6218867 -4.770091 4.557102 -11.441856 1.3346896 -2.7107596 2.626078 -4.8976445 4.6101522 -0.000897713 1.0741824 -4.884954 -3.0145166 -0.08325425 1.0778594 7.3349805 0.6857824 -3.3225157 0.5546948 -0.49260473 -1.8477453 0.45246622 -0.6224369 1.9779087 -0.44706696 1.9003766 -1.4911796 -3.4766276 3.3137736 5.5130467 -0.7943823 -2.4541695 1.4718448 0.3071593 -1.7031496 5.253225 -4.838688 -4.286015 -3.6989682 0.953004 -5.4266963 -0.2061244 -2.151269 1.8433497 0.11358153 1.321386 -5.013814 4.379579 -3.1924446 -4.3152943 -0.8994377 3.2527916 3.282803 0.57133716 6.737718 -3.7044988 -2.9857795 1.8928049 -3.1701145 -4.7747087 0.053248648 0.17019656 -2.817621 4.870571 1.0644566 0.83370245 0.019396516 5.020496 2.8073823 7.105842 -0.17693937 4.1931396 -0.24388745 1.2387596 -5.3626976 3.8994346 -0.9029761 5.227089 4.3360367	Tridecanedioic acid is an alpha,omega-dicarboxylic acid that is undecane substituted by carboxylic acid groups at positions C-1 and C-11. It has a role as a metabolite.
46878382	2.6926265 8.164268 2.300801 -1.6717136 1.7225002 -11.642387 -1.1815737 4.883568 3.4287407 3.991861 4.310329 -3.7770975 -3.8284936 5.1455235 2.8254647 -5.3517866 1.3651571 -1.7813072 -11.026765 5.921555 -5.733955 -8.042043 -8.376413 -3.747417 -4.7274175 2.4879413 -0.8000891 3.332476 -0.5906813 -7.163387 -2.186374 -2.9777637 2.912488 3.4205496 7.4866943 1.8283153 1.1136479 5.857779 0.6154752 1.07188 -7.936539 3.3370633 -0.22389369 -1.3639594 -3.0380826 2.743206 4.2197104 -1.4745888 -3.9050505 1.8178691 9.570497 -3.0367358 5.79365 3.3575451 7.6097465 -1.6512446 -3.722785 -1.7435141 -5.8044605 -0.489442 4.9093895 -3.8230844 -0.3513388 1.7913387 -2.0903656 3.189787 0.3793522 -0.15904224 -0.6086102 -2.6661704 0.81395733 3.2677534 -6.8640356 0.038555592 -2.1910398 -1.8452768 -10.305184 2.8519354 -0.067192316 2.8506298 -0.6731258 -7.0060315 -2.3925397 -1.3300216 -1.6782373 -0.503001 5.3228517 3.1408212 3.3703194 0.5477632 -2.4808028 -1.6645253 0.9069136 0.9175856 -2.669607 -0.060174644 6.7304187 -0.22170547 -1.9699941 -2.215192 4.0228124 -0.26394868 -6.724109 -0.9907131 0.70113707 -0.18515292 1.7837353 -3.4953 3.2122664 4.5511727 -2.8852322 -0.007375192 -1.3992416 -1.2258552 10.197481 -1.0957803 1.7957911 -1.4902894 5.4678392 4.6686306 8.691447 -3.4642236 -9.306627 -0.70842296 4.7610006 -11.222602 9.874274 5.983617 -0.91882014 5.01972 3.0648699 2.7698832 -7.9529138 7.1367197 11.826109 4.8117695 4.848029 -4.344058 7.9086504 6.582729 -1.4258968 1.0880204 2.7874885 2.964476 12.822549 -5.2149844 -1.4442464 8.595285 -5.0090275 2.0911813 7.914983 0.45843783 -10.207771 -1.9635308 0.10728414 3.1072369 8.26344 3.5673048 8.485762 -3.8561156 -6.2538614 1.7981259 -5.3286805 -1.3727844 4.714629 -5.745525 14.788855 2.869717 -7.818292 0.39099392 5.3549147 3.5331411 6.4068346 -1.064375 -0.0932936 -0.6883359 7.639852 4.52408 2.0500824 -0.8874861 -0.65342414 1.3477464 -6.6178627 -3.8851404 0.8693136 -3.5953155 -2.451525 -1.7333262 0.36972815 -1.1363639 8.234626 3.7717323 0.5704038 2.875926 -4.824511 1.0622289 3.3926244 0.08295569 -2.0184374 -0.88842267 -3.8089547 -6.0486755 3.631612 8.563501 3.8133907 1.7964556 1.8038952 -0.5282984 4.9440436 6.20895 -0.7574167 0.8472978 -2.3232088 -0.13511467 -0.32825226 2.263128 -2.1434038 2.2204509 5.9329643 -2.872769 0.07554403 -4.076783 -4.0831895 2.4878283 -3.7323105 -6.0620375 -2.0271447 -0.9624631 2.4956582 -1.602484 1.0019503 5.171693 0.94949096 0.9027236 -1.4099128 -1.9852654 4.1644816 -3.058595 -3.9764783 -2.0777287 0.87298924 -4.024447 -4.1297994 -1.4556001 5.0714965 -0.9688773 2.9981346 -0.06925699 -1.0818317 -0.66259384 3.0146253 5.0395155 1.2045957 1.2741208 1.8743914 4.982663 0.34665126 -7.457484 -2.357719 -2.912907 -2.294007 -2.6913447 -0.60570127 -0.7361663 0.5853772 -2.440589 0.027768686 3.3496597 3.1051056 -0.719079 1.4800184 3.0062296 6.7960815 2.8838387 8.893925 4.839497 3.346331 -3.1061182 0.164178 3.5536215 2.2482486 -5.318551 -4.20819 0.65594184 4.8343086 -5.664568 1.3494189 -3.854102 2.8868861 0.5851246 5.7009826 0.115308024 7.3696947 -1.842503 3.899362 -6.2824745 -3.370976 1.2343569 5.8474293 5.0369015	Nicotinate D-ribonucleotide(2-) is dianion of nicotinic acid D-ribonucleotide arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a nicotinic acid D-ribonucleotide.
31553	-4.817817 6.942246 -2.486517 -2.0787222 1.1061543 -14.944828 -6.164795 2.1250892 0.5315631 2.990407 8.958928 -12.379333 0.015967578 16.11869 9.839367 0.2983602 6.7316985 -0.5328153 -19.069439 8.78117 -4.2989926 -10.109078 -1.4825544 -7.647188 -0.5630052 2.0884542 0.52214 13.274698 -1.5464772 -3.2168381 3.2373407 -4.465354 7.6980286 8.22587 3.0893412 3.6532197 1.048122 4.400167 -1.0923626 -5.0157437 -5.8110557 5.4442897 0.6678934 -8.444115 3.2566829 -8.611263 10.468586 -5.5518694 2.6570756 12.673282 9.0440035 -2.467588 7.7191043 4.0984755 2.0102594 3.4075985 -11.619089 -3.4075084 -4.7053065 -2.226179 -3.3156538 -3.4021268 -5.0575576 4.911413 -0.7007946 -4.5777383 4.6338778 5.035329 -1.0788059 2.75147 3.7480931 -0.17008445 -0.048067793 3.044276 -0.5598258 -7.064666 -12.745089 16.784937 11.352992 8.011435 2.3434737 -6.3701 0.6740291 -1.9847643 2.256913 -3.295203 0.66473997 -5.7766595 15.913879 -6.2529287 -1.0308923 -7.4403996 -0.9999694 0.48952502 1.5210767 1.8796101 4.4858527 2.982382 -6.2640033 -1.6515068 2.1998217 -11.563124 -13.657762 -1.9030396 9.809468 4.546852 -1.0362837 -6.22708 4.4406576 -0.024042532 -7.1608696 -1.4877669 -2.61409 -2.8133276 14.768978 -7.771612 1.2729785 -2.731144 4.881009 10.501492 7.855599 0.90414405 -9.544801 -3.3301966 12.6165285 -14.828087 10.226509 9.099709 -8.068054 5.8135624 3.581513 2.687869 -13.085197 2.5882587 18.299852 10.181151 0.26223987 -4.2245126 7.020852 12.973398 -5.2712846 -1.8938165 -0.33010605 6.9277725 17.416265 -11.19083 -3.322615 3.3796136 -13.19466 2.653176 13.011456 -3.6190438 -22.290194 5.087804 -4.210345 3.9432094 13.603313 1.0972718 1.5058203 -12.169174 -7.8790984 0.54798627 -3.0148697 -5.2365475 12.042827 -3.5191932 20.63434 7.911668 -7.21013 -9.353174 -0.70655704 4.8259125 11.783731 -4.6933866 1.6491523 -3.1000276 6.4454293 4.6428595 -4.8209233 6.804408 2.1907637 -1.2090824 -14.844313 -6.1066585 4.9354973 -3.707465 -4.9999466 0.5470022 1.6612841 1.501043 4.132585 -2.3492217 1.4021311 3.5200214 -9.04494 0.58040464 7.058811 -4.670047 -1.2195934 0.29436234 4.5137024 -12.484919 4.0691504 8.40221 2.4516995 -1.4071989 -3.8746917 -4.106693 6.7469273 4.969205 -0.7292963 6.633033 -0.20765322 -6.910467 3.0899718 4.201534 -0.4260662 6.005579 -0.23681265 -6.558257 5.585116 -14.307608 -8.598437 0.7131228 -8.737764 -6.6179185 4.9825335 -3.7176416 2.0621812 -4.3317432 8.494841 12.162724 6.595648 -1.7367516 -5.825697 -1.1164352 -2.2874527 2.2164266 -3.2481406 -6.742419 -1.1848483 -10.371417 -9.090014 0.27377987 4.24219 -2.648929 2.6356275 -1.6160245 -4.5647035 -0.681857 4.5739336 12.928696 2.4957771 4.7625356 -4.0718317 0.93370426 4.6204677 -11.10085 -2.5156305 -6.009132 -3.2946215 -9.19783 -5.8038325 3.4715743 -11.755573 -0.41273132 0.2868263 1.5623432 1.552163 6.8410187 4.815408 -5.9636865 -0.0054607764 12.2877 15.720523 -0.8013847 6.7849517 7.2351866 5.1332393 1.9913486 -16.20266 -9.03736 -7.569153 11.519838 11.481949 -10.203712 0.96105397 -1.8482585 14.804165 3.1053877 -0.80044174 -0.9228872 14.748462 -2.372564 4.779695 -10.812506 5.0281086 -6.702345 4.035019 9.192124	Silibinin is a flavonolignan isolated from milk thistle, Silybum marianum, that has been shown to exhibit antioxidant and antineoplastic activities. It has a role as an antioxidant, an antineoplastic agent, a hepatoprotective agent and a plant metabolite. It is a flavonolignan, a polyphenol, an aromatic ether, a benzodioxine and a secondary alpha-hydroxy ketone.
121232660	1.407105 4.488127 -1.4448045 0.67473483 1.659584 -2.3574274 -1.1993 2.1899178 -0.699919 4.1073723 3.6178315 -3.7220597 1.0321672 1.3870133 0.2635709 -1.2346821 2.4091837 0.72027373 -6.9725466 3.8871026 -1.7027595 -0.6780055 -4.3675613 -2.3028607 -3.112819 0.59417653 -0.6412795 2.504286 -3.1130295 -2.9041932 -1.237264 1.669105 -0.20884651 2.7689648 3.2180383 0.050274327 -0.2934491 4.29861 0.027758941 -1.4071577 -2.1150103 0.45431438 -2.3366234 -0.3228597 -4.5500846 -0.4274535 2.0965815 -1.7536949 -2.5691292 -0.22991738 4.0606747 -0.61021024 1.3570045 1.8036773 2.6200154 -1.7470989 -1.679242 -0.48936248 -2.2315145 -2.459069 1.1063511 -2.5231483 2.500871 4.8981905 0.28120577 1.1549323 -0.4379667 -1.108141 1.4001156 1.5200747 0.71397054 1.5659833 -4.598587 2.437054 -0.37580144 0.63238597 -3.261118 0.7188573 1.1622995 2.5475638 -0.10967995 -1.836067 -1.8290217 2.7510002 -2.845778 -0.73131245 3.416873 1.5977671 4.222722 -1.2675188 -0.6678813 0.529102 -0.009872422 -0.17462693 -1.7947088 -0.53848445 3.6331728 -3.36017 2.6153708 1.6983405 2.3659718 3.6211152 -2.7769952 -0.31708002 -1.0418417 -0.16072759 2.6078892 -1.4501169 0.89242506 5.198733 -4.272759 0.4485451 -2.1539247 -0.08713347 1.6595799 -0.08194327 -0.70663196 -0.84592706 0.07464568 2.1359415 2.9664302 -0.6041603 -5.1632657 -0.28354 2.074246 -2.898017 4.9859643 3.3149168 0.8208362 4.8062663 3.264399 -1.6535318 -1.769218 3.253452 3.1775346 -2.613167 3.039205 -0.4743192 3.9586055 1.901865 -1.1300867 0.77232903 2.0847082 1.5067036 4.8034987 -2.389762 -2.1947465 5.4768667 -4.7203674 1.5175607 3.2215092 0.12003456 -2.253401 -0.69848317 -0.69776326 2.0542161 2.3202713 4.629089 4.605199 -0.6405778 -2.5957007 -0.25166014 -4.8916297 0.7008852 2.972576 -2.0135562 5.1181974 1.2818997 -2.1704257 -0.625507 1.8782543 2.5626097 2.328414 -1.7434385 -0.18648195 -1.2419784 6.2122355 0.94332725 -1.0393873 -1.6259727 -0.18400635 0.68989 -0.54634285 -1.214499 3.1571255 1.8232296 0.55638194 -1.4690802 1.0292556 -0.17974482 4.3908415 3.2746024 0.67026246 -1.1144867 -2.120249 2.2041392 1.4608533 0.50711375 -0.13495195 -1.1073223 -2.9296672 -2.8232455 3.4700077 2.0501914 2.3832116 0.013876058 -0.72340244 0.21100624 2.263083 2.8135448 -1.3998466 1.8572139 1.2271876 -0.9745038 1.0340828 2.1429172 -1.6292738 3.3260155 3.611731 -0.22641647 -2.0884202 -2.1045399 -0.26016217 1.1431369 -3.5686917 -0.91627896 -0.6815095 -1.206825 -0.564013 -0.09619707 -0.27003318 2.4137754 -2.011814 0.38575274 -1.7954707 1.0020343 1.7212095 -1.1743498 -1.0807077 -1.1331698 2.4859033 -1.8733261 0.97894156 -1.7659839 1.2387915 -0.7106227 0.89244515 -1.9412689 1.0456392 2.3355176 0.8812801 0.4551496 2.0853822 0.97192687 -0.08365645 1.6478182 0.48236677 -5.386933 -1.1750576 -0.2796796 0.53414154 -1.5803134 -1.5368071 -1.8012896 2.037868 -1.5605438 1.5561032 0.3721319 0.7102561 -1.7113243 -1.2062331 0.8763187 2.8316312 -0.8690295 3.6570277 1.8848765 -0.2936918 -2.2163177 1.0674092 -0.054741807 1.1131372 -4.610527 -4.232607 -1.5135136 3.0229208 -2.133724 2.1171892 -1.0888903 0.8787771 0.038395338 0.9472815 -1.8409522 2.058926 -1.0270784 2.051759 -1.1727418 -1.6170658 2.8836398 3.1047897 1.729257	2-isothiocyanatoethyl phosphate is a monoalkyl phosphate that is ethyl phosphate in which one of the methyl hydrogens has been replaced by an isothiocyanato group. It is an isothiocyanate and a monoalkyl phosphate. It derives from an ethyl dihydrogen phosphate.
5282903	1.3165668 2.864846 0.2804374 -4.7252154 0.8884523 -4.321963 -1.0219665 4.5216193 -3.9901297 2.238091 3.409371 -7.347535 0.8736496 -2.3244781 -1.6985307 -2.6415222 -1.5461252 2.930321 -7.2000523 0.282273 -4.811376 -4.143972 0.10999203 -9.708016 -1.9654083 5.162115 0.9139597 5.0500436 -4.3173213 -3.961635 0.6365007 -3.5671122 -0.1476063 4.724927 4.252544 4.8898597 -3.748842 9.268085 -1.728218 6.37213 -2.2617767 -5.7074695 -0.41591352 -1.4442817 -7.121168 0.22731034 -1.9405745 2.4407744 -0.74661845 5.2848725 4.827062 3.0586386 3.3548205 4.4200845 3.6533651 -4.1467943 1.4910108 -0.5092332 0.94571763 -2.159881 -1.717432 -8.155404 1.8747152 9.16536 3.5161953 1.1975007 0.22887452 -0.9341678 1.526345 -0.923933 0.416407 -0.8492377 -3.4584916 3.887785 -1.7480284 -0.116710044 -0.68598694 3.6779926 0.8648089 1.2083721 -5.394309 -1.777089 0.5787283 4.9718637 1.9097149 -1.8025306 2.0715053 2.5731149 8.671915 -3.2184777 2.0139666 3.7936459 3.190654 -0.24633878 0.9126792 0.2644577 0.6132526 -0.57369256 2.3125434 5.0778527 3.9816365 3.4288235 -4.0392323 -1.638676 -5.302796 3.382193 -0.3467129 2.5590982 1.7654939 5.9734693 -3.4145608 2.9921935 -5.275748 -0.9237944 0.723786 -1.3975811 -0.54957956 3.5471966 4.576872 7.0216193 7.2879376 3.3970654 -5.689829 -1.0717202 1.9763914 -8.704863 5.153947 7.979836 0.15881565 3.1159985 8.422322 -3.6486268 -3.7340155 3.1625328 5.4594655 -1.4273219 2.5986545 1.9225988 10.594278 -1.1380239 -5.0307655 1.1025748 0.11387676 4.184208 8.483928 -10.990075 -3.9227142 6.773204 -4.8210254 1.6628698 1.8287504 -0.61870646 -5.4244533 2.538083 -2.8523505 2.5904698 5.5328164 7.0644455 9.461215 0.10285621 -6.9054646 1.7100856 -3.7407448 -5.3226175 4.693612 0.4016495 5.6115294 6.0606465 -3.4141376 4.479392 2.2596388 7.2748976 -0.5182626 0.6188217 -2.086295 -0.68135625 10.598192 4.914651 -9.387834 -10.370557 1.5005301 0.016953409 -4.8233647 1.6796585 5.8476176 3.574363 -2.0453813 0.12519935 4.4562683 6.5306625 2.4512625 9.09349 -1.6861538 -1.2681345 -0.46082675 1.2726791 0.76331836 4.8591657 3.3011374 0.34840655 -5.0253863 -0.2111046 2.301456 2.5389116 0.8668835 -5.426508 0.87192976 0.38279316 1.0275277 1.3468039 -1.7332387 -0.72566164 3.4058335 -5.6883187 1.0444365 -0.5210237 -6.2703657 -1.7116766 6.3908663 -3.105056 -2.9613624 4.329137 -3.7976081 3.9044008 -12.978917 1.2771738 -4.197374 1.213522 -5.0320654 5.714983 0.1490342 2.0034976 -4.12897 -2.903781 0.84718454 -0.08367243 7.0581813 0.35830417 -3.4038682 0.46150517 -1.1910018 -1.9063032 2.4172091 -1.0177369 2.9505816 1.5581175 1.4695166 -2.345085 -3.682995 4.46472 4.7228355 -0.20006967 -1.516296 2.775033 0.12738132 -2.1875415 4.364062 -5.3217907 -4.2573895 -2.0829155 0.91164476 -4.336971 -0.8411309 -3.2689779 3.270248 0.34445372 1.6895401 -4.761851 5.82369 -2.7951026 -2.7893362 -2.9062707 0.43673614 2.2333574 1.5395886 6.862775 -3.3556588 -3.0387998 4.46151 -3.1434052 -4.4487104 -0.9158664 -1.5166795 -0.9956642 6.822191 2.0702336 1.0040065 -0.33158576 4.712759 3.9906557 6.4598684 0.77236104 4.841664 -1.3086462 1.2554958 -6.3003035 3.5381038 -0.86917335 3.9456413 3.7354646	2-hydroxypentadecanoic acid is a 2-hydroxy fatty acid that is pentadecanoic acid substituted by a hydroxy group at position 2. It has a role as a fungal metabolite. It derives from a pentadecanoic acid.
46926168	3.049587 4.5909095 1.7802359 -2.4036007 -1.4852445 -6.4232264 -0.4538278 3.5283613 -0.23703487 2.673733 4.715104 -3.69032 -0.5303078 -0.9571116 -1.8692496 -3.23552 -1.0055022 -0.03966409 -5.080079 2.4521174 -5.5432906 -5.5768476 -4.346831 -2.9823053 -3.743228 1.8439434 0.5974247 2.3165097 -2.6407316 -4.0269237 -2.5380347 -2.5936074 0.62304795 2.4338784 3.3857005 2.6345172 -0.31465235 3.7364304 -1.1844244 4.5909457 -4.078171 0.043138087 -0.036859296 -1.5944345 -3.4052634 2.6523178 1.7524598 -0.7498892 -3.1676018 -0.70686847 6.194689 -0.43549109 2.038354 2.5141401 3.9830194 -0.58259326 0.9653754 -1.7139649 -3.4071755 -1.7350215 0.66707796 -2.11539 1.5706506 2.5075297 -0.9172993 2.3434799 2.641938 0.64033973 1.7054132 0.007836208 1.6486223 3.4809327 -4.2299047 -0.6823703 -2.0801466 -0.75381273 -3.785012 -0.059319697 0.0913634 2.618842 -2.1644745 -4.5451202 -1.7405512 -0.22670668 0.34954175 -1.8552824 2.098228 4.1490574 2.3335626 1.2021264 -1.698642 0.34312344 -0.13062859 0.95135605 -3.2158046 3.0103528 4.4718823 -1.5394672 -0.14525007 0.19681446 3.775338 1.2145592 -2.6930594 -2.619013 -3.3936114 -2.8880925 -0.6708228 -2.136584 1.3775332 2.827778 -2.5817723 -3.0318565 -2.1567705 1.176659 4.5670877 0.78109014 1.0998899 -1.6239594 2.447572 1.5152527 4.1059833 -1.5216366 -6.8334823 -0.32752472 0.62385017 -3.5855682 5.5500073 5.4752784 1.045683 1.6398996 4.17317 0.62509817 -3.7012193 3.3710709 4.379496 1.0064688 3.3319063 -0.08284488 6.5476255 0.23108968 0.6587554 -0.5963426 -0.96843594 3.2856789 5.6568055 -5.124497 0.093988165 5.3062243 -0.9245344 1.021311 2.1041086 1.2600185 -4.1122265 -2.7594988 1.2678291 2.0189364 4.6755085 3.373838 2.9333944 -0.26928073 -3.834851 2.191888 -2.8375182 -3.1751218 0.6875141 -5.158022 4.8508725 1.4073067 -4.816354 0.89684904 1.1010782 3.5757692 2.1315637 -0.6365739 -0.43252426 -2.2845457 5.89123 3.487528 1.8803256 -4.3196697 1.6547809 0.7290022 -3.4746203 -0.80247164 1.0048919 -0.25251615 -0.3001528 0.3549556 2.0347173 1.5387841 3.115419 5.477216 2.0248618 -1.0531809 -3.6581197 0.44703856 2.7193038 0.81409067 -2.863586 -2.0021687 -6.304052 -1.786494 2.9547708 3.745433 1.5531873 0.9888814 1.4421782 2.2803652 3.6403189 4.0881295 -0.37484857 -1.256696 -0.8225821 0.027874067 0.6337155 -0.011691451 -2.1359315 0.4930251 4.5353575 1.4271781 -1.3948585 0.10761414 -2.991382 2.1588738 -4.8649635 -1.92378 -0.36564595 -0.29034594 -3.042851 0.34493053 -0.4074819 3.923998 -2.541161 -0.715169 1.161397 -0.4780147 4.1027384 -3.0663228 0.013377845 -0.60577416 2.3414598 0.82908875 -0.5305436 -1.4046092 3.281098 -2.0391762 -0.56240124 1.9454744 0.49355358 0.02587618 3.0196302 0.75426555 -0.3727807 0.43186688 -1.076417 0.9425233 0.8943401 -3.4794576 0.90373987 -0.41604507 1.4252498 -2.1157966 1.4375386 -0.94235116 2.3414571 -0.30992565 0.30866614 0.043779973 2.0927775 -2.7789586 -0.76525354 2.2948947 4.023042 0.10166776 5.520302 1.7724416 1.4176548 -4.677354 -1.1858636 0.5957314 0.53298324 -3.3077776 -3.6458578 -1.0066253 3.1274827 -2.8030298 1.5674375 -0.76508266 1.1034366 -0.6497384 6.629926 0.20943558 2.3840864 -2.9802675 0.31496623 -2.4570632 -2.161533 2.458664 3.3853698 2.8806553	(2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate(3-) is a triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate OH groups of (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid and a (2S)-2-ammonio-3-oxo-4-(phosphonatooxy)butanoate(2-).
51000598	2.6214325 4.8380294 2.2706969 -7.563813 2.0545185 -7.2407227 -4.487394 3.4768853 -8.170652 5.584818 10.198649 -8.762071 3.4032273 1.6107342 -0.22317316 -5.2941437 0.088416345 5.2670364 -13.90852 1.3811038 -3.963169 -5.5584116 0.7715955 -10.964469 -4.783759 7.605719 0.7570556 13.273813 -5.3809724 -9.403273 -0.46578884 -8.215149 -3.29509 5.2429748 10.527442 8.125888 -3.6266303 15.426023 0.025305957 9.602569 -2.26105 -9.309908 -2.6547024 -2.4339435 -12.653593 2.4424062 0.571028 1.2936773 -1.4072273 4.5263677 9.648182 3.521871 9.0865345 4.1477084 6.4914217 -7.515709 1.7630742 -0.6957626 -0.8189202 -5.011588 0.04903373 -11.426409 1.5651922 12.698223 3.2736204 2.8198726 1.7755109 -1.028507 5.914669 -7.5652156 1.6040099 0.5706624 -7.0312324 4.8998823 -2.0478091 2.7239482 -5.452842 6.539147 3.2411332 4.791494 -6.0087104 -0.7063309 -0.11366102 9.293251 2.8313096 -1.5096022 2.160759 3.11669 11.682083 -5.993796 0.031134501 5.150159 8.084342 -1.7783792 -2.535516 0.70079887 2.7641852 0.9263087 4.2252874 5.306928 5.2942195 2.2260635 -4.4687934 -1.7852826 -12.309516 4.8029404 -0.32259947 -2.7170017 5.517868 10.958008 -7.3753967 2.318615 -12.962024 -3.1389575 1.7892758 4.961546 -3.070297 6.5242305 6.4555845 8.885679 14.843586 0.20747906 -1.7463162 -0.11372803 5.444287 -22.286413 11.694411 16.620409 -1.7651261 9.950754 12.388515 -8.684257 -5.791142 3.710141 7.6421313 -1.6186379 3.9477582 1.2526641 16.286194 2.4934702 -6.9469743 1.641864 1.3715402 5.2262025 12.84454 -16.885656 -2.4839942 11.020282 -9.095286 0.110990554 1.6530533 -1.1727407 -13.685997 2.607155 -4.452837 4.2945533 3.4697251 10.418125 17.652115 -2.4284182 -12.132384 7.426848 -4.13952 -9.15352 9.081887 -1.8083062 4.058767 12.672854 -4.147683 8.745954 5.1659274 11.0865755 -0.40641013 5.8171153 -0.66631305 1.0764042 17.263393 4.877536 -11.190006 -12.071304 3.4521449 2.45095 -5.9866805 -2.7302117 8.503069 3.6688824 -8.263188 2.319117 4.6506686 9.453628 6.890949 16.576874 -0.51958317 -2.7657387 0.30400312 2.361017 4.0251455 7.833097 5.880719 2.0020976 -5.862752 -0.16821343 3.35011 1.352436 4.203138 -5.038452 2.258078 -1.9430315 3.8677707 1.2772977 -5.636223 0.7812214 4.9149137 -9.100528 1.0935934 -1.6320236 -4.0360904 -3.3340576 9.707895 -3.6485019 -3.4345615 9.924542 -6.9714513 4.552657 -19.012827 2.0352468 -6.9974027 0.15358886 -5.4426036 5.9322987 6.395844 4.032827 -4.8964276 -7.8679295 5.2067165 1.5356964 13.137468 -2.2961533 -7.6595974 -2.1876726 -1.8970991 -0.3325042 3.2646105 -3.104569 2.4795885 2.8780437 -0.51880294 0.69740856 -4.761444 9.090685 7.5334635 3.160912 -1.5255002 1.9325658 2.510226 -3.3269749 9.799652 -4.8652806 -6.990931 -6.1575756 5.461206 -7.354552 -1.6607996 -5.6956277 7.1203303 2.9822552 3.3315566 -6.342389 9.586857 -3.0993724 -6.9288263 -2.7504294 4.3236117 6.2610846 1.7646693 11.518278 -1.8245046 -2.156905 5.950493 -7.7224827 -7.012508 1.981261 -4.091135 0.03869337 8.288398 6.9662433 4.3227725 -4.9455137 5.93429 4.4460073 10.955374 4.6281295 6.7398157 -3.2388635 4.77624 -8.42406 1.986864 3.7794607 4.317769 5.177178	O-linoleoylcarnitine is an O-acylcarnitine having linoleoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
6971087	0.7150319 1.4024336 0.58397996 -1.4269785 -1.6825151 -3.060793 -0.7996156 0.8624134 -1.0891079 1.032469 1.8337882 -2.3647704 0.4835494 -0.44658783 -1.1615089 -1.2479682 -0.93432754 -0.5296161 -2.469777 0.8572531 -2.987391 -2.9246008 -0.7646699 -2.462942 -1.2613852 0.6978454 1.157323 1.3493814 -0.93961746 -2.0117977 -0.3862155 -2.982817 -0.86102307 1.3715643 1.8343791 0.9952063 -0.4955778 1.5715683 -0.096935466 3.1386187 -1.3131057 -1.014329 0.074059986 -0.3634062 -1.4358974 0.49702132 -0.17044862 0.49571037 -0.8696426 1.8908257 2.6325483 0.6762641 1.0033551 1.9684042 1.1969421 0.21757078 1.1737163 -0.0076528937 -1.0764118 -0.29345167 -0.25212112 -1.7276379 0.92595494 1.8355594 -0.080023184 0.7576815 1.7362071 -0.084226966 0.13652302 -0.21671206 0.5547057 1.3959707 -2.0304666 -0.70741653 -1.4693999 -0.4196142 -1.1465214 0.08425366 0.020371974 0.719959 -1.3405695 -1.2900801 -0.54911965 0.7034857 1.0885882 -1.5704011 0.11685759 1.5012646 1.5127338 0.47740346 0.20194472 0.20815736 -0.7781568 0.3062275 -0.531184 1.709233 0.47748703 0.2382123 -1.2435503 -0.02254036 1.2890666 -0.35711405 -1.6782027 -1.6354613 -0.76782745 -0.48976663 -0.8627619 0.4830578 -0.40254444 0.95570076 -1.0349861 -1.6249728 -1.5119532 0.03302639 1.2258989 -0.09921947 0.5487035 0.98710406 1.6627307 1.3890119 2.0655515 -0.20538399 -1.6524228 -0.6341814 0.7160061 -1.6252198 2.1234145 3.014426 0.17876524 0.16341993 2.834423 0.15863766 -2.4529583 1.4999046 2.0988626 0.50582707 0.40945035 -0.4169581 3.5396514 -0.10893445 -0.8593407 -0.18825254 -0.79498047 2.0239432 2.7119024 -2.9075882 0.14643463 0.8864752 0.074052736 0.68150616 -0.6601441 0.28517035 -3.057452 -0.19542593 0.75022787 -0.26040435 2.3704104 1.1887114 1.7861896 -0.2928648 -2.6435723 0.9045031 -0.51100534 -2.1859033 0.9271793 -1.5297003 2.6459558 1.0377982 -2.0167835 0.9231504 -0.02989322 3.1166925 0.1655424 0.3426075 -0.642652 -0.44459963 2.7970834 2.7967033 -1.0922098 -3.7543662 1.475702 0.053238623 -2.4741702 1.0032046 1.2539877 -0.64229894 -1.694679 0.6194172 1.1947813 1.8316258 1.6136917 3.1084483 0.23000948 -0.38969746 -0.4958536 0.33645695 1.2329417 0.99622524 -0.2682335 -0.72603637 -1.0073401 -0.027882913 1.1040025 1.5552261 -0.1687353 -0.41060847 0.7280297 0.49014604 1.2763667 1.5003324 0.3236484 -0.81418186 0.3296868 0.0807925 1.1102349 0.6054963 -2.11012 -1.5323993 0.56447405 -0.22792965 -0.35834813 0.71158814 -1.2265626 1.5111743 -3.4296463 -0.16227373 -0.53269756 0.7627494 -1.630241 1.0034494 0.27852607 1.3261877 -0.6374985 -0.9614977 1.7619331 -0.5287256 1.685775 -0.75533533 -0.84638584 -0.35990268 0.43083373 0.5345841 0.59210086 -0.4230914 1.7964453 -0.52239317 -0.1395559 0.37375012 -1.4818579 0.4124686 1.754687 1.1078656 -0.794206 1.3590384 -0.73136413 -0.6275409 1.3575276 -1.1060061 0.14663765 -0.18984333 1.0903236 -1.0636847 -0.1762465 -0.7909503 0.23038116 1.0560088 0.7185086 0.102196395 2.6224766 -0.9549206 0.69196546 -0.45455724 0.5928778 1.2525971 1.9692191 0.5026123 0.67365813 -0.49653327 0.02916342 -0.570218 -1.2569605 0.15953556 -0.9262536 0.8685982 2.7454684 0.14052168 0.29690063 -0.41243774 1.3493015 0.4187026 3.4951026 0.5611884 2.072116 -2.23378 -0.59634054 -2.3300557 -0.8275765 -0.09592706 1.5559907 0.7710935	(S)-2-hydroxybutyrate is a hydroxy monocarboxylic acid anion that is the conjugate base of (S)-2-hydroxybutyric acid, obtained by decarboxylation of the carboxy group. It is a conjugate base of a (S)-2-hydroxybutyric acid.
25168304	-2.2167127 11.527144 -2.2732089 -8.879034 2.7405453 -8.796033 -12.186004 6.169862 -4.987411 5.1347017 10.007248 -12.577722 0.00934267 12.116028 4.9593954 -4.508719 0.06324184 -0.5444543 -14.350128 6.004417 -11.518189 -2.1703413 -5.375292 -8.257425 -4.8482814 -0.14370587 -1.0589899 9.393263 -1.2685981 -7.9405313 2.6460245 -0.28953502 0.751884 5.915733 5.512572 6.116885 2.9523158 4.519762 2.312845 -2.1190164 -2.3962233 1.1234227 -1.3660822 -3.8652163 -6.3738 -4.756194 9.439125 -2.8653858 0.8334979 7.7441874 9.806927 0.7335035 5.8335004 6.067582 0.44444466 -2.7021105 0.57741964 -3.711074 -8.06063 -3.091861 -0.1357894 -3.9218335 3.8277473 4.5762615 -3.3879426 1.3265585 1.0657789 1.6190206 -2.8924205 4.5910516 -1.956107 2.3701925 -8.372615 -1.0299563 -4.8620214 3.0938294 -6.3941836 8.977368 7.2069716 8.520243 0.27435935 -2.575116 3.6281588 5.0564127 -2.2434883 -1.2836063 3.3347564 -1.8161817 12.27799 -6.1285033 -4.729824 -9.77092 -0.15108836 -0.56009084 1.7197238 4.226999 -1.3051016 2.2379293 -6.463254 2.541197 -3.342393 -4.3089476 -6.9320803 -2.1377172 3.1571484 -1.4654765 0.35138854 -1.3151708 0.26136476 6.6549764 -7.6307607 -6.7796197 -8.902255 -6.061789 9.058367 -6.185218 4.112012 6.5497713 5.272894 10.542354 7.214557 -2.5487306 -11.133509 0.09246506 12.825568 -7.895454 15.658068 8.610717 -1.0759308 2.912368 9.184341 0.5257585 -12.308508 5.3472605 10.994245 2.8165758 -3.7981915 -7.0087895 8.676884 7.4332304 -3.2302523 -2.9438593 -0.1330221 8.559437 11.227675 -10.988408 -4.7041993 6.1312594 -13.4346075 1.5924419 11.452646 -5.5745945 -19.331509 4.5037007 -2.4287982 -4.4258585 5.104517 3.7480812 5.36021 -11.14597 -0.3372504 -2.5308123 -10.866311 -5.9796467 5.9807925 -5.7332854 15.20451 4.910863 -1.5120984 -2.49766 -1.7336699 -4.229609 9.807634 -3.5505826 4.1779356 -6.0889034 5.2310367 0.72430825 -5.9733605 -2.7187743 7.664829 -0.9909666 -1.3082952 -0.8958058 9.839788 0.20306875 -6.7162304 5.369964 -1.774226 -0.028157674 13.897362 -2.1467052 -3.9315622 -5.557076 -4.3178253 -4.214628 -1.0052264 -2.3150656 1.5015223 -2.2864091 6.1268535 -10.117696 3.7325587 6.208683 -0.9434718 4.5411096 0.42629695 -4.5734076 11.2960615 3.926413 -0.23357344 10.1450615 4.982447 9.363073 4.570931 7.771398 -0.8430779 5.6332035 -2.7734947 -3.41501 3.223894 -18.270987 -9.530264 -2.5115783 -11.502183 1.5848767 8.701805 -6.618904 2.7756214 -3.0027409 -2.880105 10.114097 1.7611945 -6.979813 0.98918 1.7084359 1.4251521 1.0014641 3.8030987 -0.416526 0.3007775 -7.778163 -3.5128407 -2.1915915 2.3793943 -0.46884915 4.104754 -2.168577 -6.332327 1.3020833 5.1116652 7.2942667 10.135723 -1.0782694 -5.372437 -0.27440783 4.786696 -6.112997 -0.72106516 -7.5036135 -1.9313087 -2.9653685 -7.946867 7.6351924 -6.1313224 1.652952 -2.689448 2.917638 2.0745168 5.3460145 2.7084436 -0.7687763 3.1418166 6.5584846 17.139637 -6.83959 7.248691 3.631769 1.5440013 -0.47792453 -6.829687 -7.109286 -1.8393111 9.758491 7.564659 -2.2679555 3.101996 -3.3744226 4.030677 -5.200438 4.505488 2.568139 7.7863584 -8.69067 1.0977423 -7.8048916 -0.6148067 4.2678943 -2.8271065 2.767292	(R)-DRF053 is a member of the class of 2,6-diaminopurines that is 2,6-diamiopurine which is substituted by an isopropyl group at position 9 and in which the amino groups at positions 2 and 6 are substituted by a 1-hydroxybutan-2-yl and 3-(pyridin-2-yl)phenyl groups, respectively (the R enantiomer). A cyclin dependent kinase inhibitor, widely used as its hydrochloride hydrate. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 2,6-diaminopurines, a phenylpyridine, a secondary amino compound and a primary alcohol.
23426325	10.76728 9.552664 2.222209 -10.614942 -8.55275 -9.936609 -11.499495 1.035651 -8.562299 13.226674 21.591478 -8.659955 10.093527 10.50541 8.193852 -8.950832 13.92796 -1.0351746 -17.940805 4.62941 0.23765934 -11.434542 -6.1418467 -9.84143 -11.9577465 0.8633727 12.228638 23.400703 -4.652436 -13.21893 -2.252764 1.7943926 -3.3473916 5.6276374 20.354963 7.3459897 4.304455 0.83691686 2.5681484 1.6962577 3.5755281 0.104356766 5.3574324 -5.589136 -0.37206158 7.308293 -0.5196031 -2.3032835 -0.8142325 -2.1217318 11.543099 0.021625206 1.5250523 4.3872185 0.79005 2.142045 -5.300137 4.8414907 1.8660524 -5.409122 8.632799 -2.025244 -3.7924185 11.255327 -4.512385 3.0498214 3.7778752 3.3069026 5.7270565 -11.150402 10.397528 0.4756052 -16.93468 -2.3076415 -4.2775373 -3.0948656 -12.919834 10.967291 7.9220653 6.9508405 -5.5626993 -0.16702706 -1.5597502 14.175867 1.4716253 -2.6132023 -7.160457 -8.586178 10.808226 -4.1340632 2.0540411 0.13321187 7.4011283 3.7213259 -2.0707827 2.7207494 1.6134106 0.20062068 -6.0872183 -0.35522485 7.8654637 -9.035785 -8.605917 -1.7505543 -0.45578176 7.908615 -4.6459956 -2.3208513 4.0989966 4.8760724 -4.2515616 4.7186356 -12.190897 -11.625071 3.2869172 -8.465527 -7.3109303 9.3010235 7.399904 15.323093 10.69712 -2.080004 12.718535 1.6316721 9.038863 -17.928095 11.386293 7.420157 -4.693538 10.185881 2.0480816 -1.4945188 -15.057909 6.5394 11.180703 -2.6177142 -0.16322196 -1.9619849 19.772532 14.896181 -3.299241 0.76191723 1.7412317 6.7405677 8.774358 -24.868567 -11.087627 8.333348 -6.8778934 -4.964326 -8.253884 -1.0799811 -13.663426 7.3525395 9.46283 -8.071013 -2.0428967 10.63678 14.865849 -7.8991327 -11.141239 9.787588 0.8233738 -6.8893304 3.4666867 2.8923333 5.4475536 14.702005 -8.624993 -1.4266037 -0.15945815 16.851442 -1.6511726 7.2495637 -7.294697 1.0151745 10.129331 9.476379 -2.0967517 -0.4459983 1.7312114 -1.0974492 -13.637487 -2.7000804 0.53182566 -0.14893717 -12.963098 2.131423 -3.3120954 0.017113805 6.9043703 11.436712 7.853467 -5.7412767 9.995586 9.073523 15.123783 -6.4943504 8.521749 6.8225274 8.143817 3.811158 1.7438896 5.096483 -3.0329127 -2.7279904 5.7335653 -8.8454 9.08377 -3.0668175 -1.192009 6.5792737 6.065737 -4.9911127 7.7645283 -3.470248 4.3854566 -6.091439 3.2313504 1.0174646 3.1852076 7.7682366 -8.999515 2.30796 -8.146823 5.361119 -2.8131707 2.2756221 2.2902002 7.4203835 1.4272757 6.66958 2.2258074 -6.551804 1.2576185 -5.635819 -2.9237971 -8.690244 -7.8848734 -15.346916 -5.565413 1.7159925 -2.351914 -4.9305215 -3.1627262 8.59228 -4.8395677 3.7277436 -5.542901 5.984616 3.2857912 4.003925 0.20793894 1.3744513 1.5133868 -3.731695 7.642209 -0.14950734 -4.1779785 -5.4681993 -2.2107782 -7.662307 -9.145263 -1.6042641 -6.187126 7.9130135 12.097594 3.6718981 6.968301 -3.4223933 -4.337009 -4.908898 1.1273173 7.15142 -5.2135563 6.24708 -0.49987555 9.263187 3.9041872 -1.9055291 -15.424093 14.119303 -4.8566213 0.35707265 2.9355059 0.89481103 -3.5969386 2.0092416 9.592267 10.984224 6.226344 3.519866 4.5172706 3.137713 -5.2186856 -7.278501 -0.56267536 4.46855 5.6312785 4.561042	(3R)-3-hydroxy-8'-apo-beta-carotenol is an apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having a hydroxy group at the 8'-position and an (R)-hydroxy substituent at the 3-position.
5460303	1.8831983 2.7546186 1.456592 -1.6238827 -4.603304 -7.92775 -2.0392916 1.904651 -0.091031015 5.9753323 2.2373502 -2.6994038 0.28645903 -0.646968 1.9288094 -2.999158 1.9837221 -0.65019786 -4.895189 2.8861182 -4.89369 -7.7716174 -3.7461505 -2.0593276 -1.9734734 2.342451 1.5549892 3.877214 -1.2962129 -4.972101 -3.5901399 -4.7059784 1.5624429 3.7397838 3.1775386 1.3615315 -0.6385449 4.535803 1.4178567 5.192915 -3.2574966 1.3378943 4.567262 -2.0029032 -1.5407284 0.5055765 0.9178206 -0.805653 -3.7743177 1.478382 7.0899115 -1.2427924 3.823904 2.778708 3.3899677 3.0510633 0.032777853 -0.8504198 -1.3722186 -0.63520336 5.1831636 -2.5727768 -1.8189797 1.5427005 -3.1805887 0.69024634 2.4302082 2.753469 1.5168909 -1.1948801 1.4675224 3.4818401 -5.896189 -1.4365908 -0.70655584 -2.8376393 -1.3510438 0.4796732 -0.4694564 3.0464277 -2.4896092 -4.8243923 -1.4923501 2.0130627 3.381033 -3.8656976 -0.10340295 1.7998234 0.25316542 0.68964165 1.378005 0.52620715 0.19527058 2.1140432 -1.327615 2.167525 1.5171199 -1.8855073 -5.1771894 -2.7379575 1.1209395 -2.218297 -3.9792514 -2.2292423 0.79939723 -1.1504443 -0.09962853 -4.054664 -0.6771205 3.609088 -1.0147072 -1.139447 -1.7944342 1.1713036 5.32126 0.18036088 2.5506794 -0.33913726 3.6609893 1.5334579 2.0461833 -2.5515325 -3.2579932 -1.8151344 2.5188227 -4.446633 5.610291 4.5116076 -1.301593 2.8004935 3.0698755 1.8019408 -5.599455 2.654708 5.773881 2.8335247 0.7163416 0.53058636 5.9372067 2.2799516 0.48320043 -1.2645644 -0.6456576 4.102246 6.44628 -5.347163 -1.4817953 2.3802667 0.35399017 1.0154395 0.81979537 -0.9579719 -4.904034 -1.5683852 0.34752956 2.0933628 5.7870007 2.2577527 2.8394272 -0.79942214 -5.3887515 1.1674737 -1.2505262 -3.0680063 0.64887923 -5.626317 6.6562257 3.2562792 -6.7758794 0.21141426 -0.3368107 3.3072472 2.4477808 0.34045842 2.5412347 -1.3851403 3.133383 3.7650988 -0.024710597 -1.880253 3.5333703 0.254726 -4.640481 -0.13389203 2.2257109 -1.3502895 -7.448142 3.1259322 0.99137366 2.2105718 6.264297 3.879273 0.80060196 -0.40105432 -3.1626706 1.1545045 6.145616 1.5186726 0.5973046 -0.41640198 -3.8741865 -2.9141145 1.8624015 5.101824 -0.7203673 -0.7179401 4.614351 -0.9944017 3.4618766 4.0690923 -0.8623433 2.04192 0.1364151 -1.6344001 4.8291736 -1.1173383 -5.4696436 -1.799984 2.5622606 -0.36109778 2.695339 -0.6703363 -3.544072 1.5359143 -5.6264114 -1.665763 -0.096552104 0.9120489 -1.1833805 0.8226711 2.4683304 4.5420303 -1.2736161 -3.1051288 0.9511827 0.7050202 3.93353 -1.9827987 -2.8239062 -3.2944112 1.6906468 -0.53028613 -3.9485354 0.59350955 -0.51471865 -4.877649 -0.46742317 1.3944099 -4.942244 -2.8359087 4.122139 2.932832 -1.6830933 1.8977245 0.9192946 2.2928991 3.445108 -2.7847097 1.5451258 -2.7043285 -1.245454 -3.2275205 -1.3645244 -0.357359 -2.6064587 -0.93852663 0.7429901 -1.2195494 2.394515 -1.8922752 -0.37346497 2.6629384 1.1669025 4.8740563 4.354909 -1.4612265 1.554993 0.46174082 -2.3894284 -0.9664015 -2.254224 -0.021862268 -1.3138055 -0.4118396 2.13024 -1.3193154 -1.0810633 1.4559839 0.5741539 0.4868968 6.0143414 -0.6822671 4.9940567 -1.9043943 -0.8706345 -4.6102047 2.1636732 -1.5114511 3.8309224 2.8114183	Prephenate(2-) is a dicarboxylic acid dianion that is the conjugate base of prephenic acid; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a plant metabolite. It is a conjugate base of a prephenic acid.
91826564	9.444031 20.2494 7.03046 -11.481518 7.1116676 -25.883026 -5.1201854 18.21836 2.6061087 14.192622 18.837069 -18.39307 -1.4356117 5.480124 4.234885 -12.427503 3.114595 0.95021254 -33.134125 11.210578 -24.741892 -19.392488 -18.055197 -21.984905 -17.705763 10.751533 4.268873 20.247194 -10.897948 -17.24903 -0.25095758 -4.7054367 1.0249825 18.171003 21.776957 10.4871 0.65465873 24.029549 -2.0638795 8.884199 -14.422344 -5.2269044 -3.8038614 -8.797808 -21.053608 0.84977114 6.8156934 1.3869245 -3.744881 10.589541 25.243645 0.020225942 15.139519 12.539564 20.084633 -9.01531 4.474259 -3.114049 -8.590756 -12.659554 3.9579556 -17.013876 9.761739 18.963696 0.49605027 0.14892301 7.392056 1.149413 5.948242 1.2023154 -0.7080543 5.9557924 -21.418564 9.363544 -3.2612953 2.0737438 -18.339108 9.404231 6.0951877 6.53769 -11.570909 -10.579708 -1.6194713 10.949942 3.5119288 -3.4842844 14.455584 9.705969 21.384659 -10.562052 -2.602297 2.58065 7.4561653 2.122721 -7.472399 1.2182502 15.036296 -1.1309388 7.6985855 7.3010445 11.525958 10.893156 -12.093869 -1.0873872 -6.826435 -0.9747655 0.954767 -1.2876468 8.104109 25.670328 -20.383696 -2.6319866 -14.949764 -2.7311287 16.04464 -0.81020266 -2.7763298 1.961544 17.078758 16.981785 24.06154 -0.50796 -28.136003 -0.77780014 12.537534 -28.65814 31.291595 20.329674 -0.61490834 21.421177 18.747297 -3.4902637 -19.089357 19.965101 26.136427 0.70393586 10.284853 1.5811641 31.808796 13.397774 -4.421792 -5.5440316 3.4979665 18.089483 30.683176 -28.41992 -6.51851 29.961885 -24.229883 3.320166 15.1560135 1.1542032 -25.039278 3.0038617 -7.314782 5.2785196 19.839434 24.198889 27.3091 -9.944727 -16.587877 3.587972 -22.499176 -14.84127 11.446299 -11.518066 28.744663 15.728722 -20.486443 1.9965314 8.132469 16.55426 9.2428665 -5.979765 -0.49769962 -8.345296 28.830282 13.161368 -5.6721754 -13.737758 2.5697477 0.69224185 -8.688376 -1.9556425 14.623238 2.784187 -3.7804458 -2.0834994 6.417957 4.933596 14.824885 18.911057 0.044912443 -3.590208 -7.9476113 4.1186237 2.891087 -0.24626309 -0.6108123 -0.95024043 -12.400368 -10.933582 12.565423 19.439205 2.5364032 -0.095699444 4.0656505 -2.0672054 13.387389 14.096281 0.18803093 1.112802 1.7037871 -0.2601155 -1.3235438 10.589849 -7.799487 6.684315 16.501343 -1.7299488 -4.5065746 -6.1505885 -11.186179 8.888691 -25.29076 -9.826161 -6.3557897 -0.051935956 -2.8610039 2.2911794 -1.5985738 14.214726 -8.703158 -8.591135 3.259177 2.1872528 22.851048 -4.6348877 -2.8537645 -3.474477 6.660195 -1.1326643 1.0624614 -8.106489 13.921637 0.6248241 4.4122787 -7.467889 -5.652749 1.7342404 16.018822 6.7045145 5.2924485 0.849663 -2.3992984 6.8384995 6.668955 -21.985903 -7.341573 -4.8981547 -0.02093041 -9.588165 -2.9898028 -5.1244755 10.107449 -3.348799 5.44378 0.67930186 13.383241 -7.433248 -1.9499288 2.978618 14.462635 0.58905643 22.632797 8.328799 -1.580482 -14.708652 4.015724 0.8066073 0.005410619 -8.182188 -10.474537 -0.20784944 17.788563 -6.60379 0.0397558 -7.7445135 10.270575 -2.2390933 21.234287 2.6772175 17.148409 -7.46416 4.363697 -21.157545 -1.1241962 8.376645 7.584795 9.941453	(2R)-2-methyltetradecanoyl-CoA(4-) is a (2R)-2-methylacyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2R)-2-methyltetradecanoyl-CoA; major species at pH 7.3 It is a (2R)-2-methylacyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2R)-2-methyltetradecanoyl-CoA.
68707	1.7631322 4.233157 -0.7098262 -0.9067992 -1.064053 -3.6581414 -0.02209258 0.269495 -1.6864269 2.9129753 0.30769762 -2.3663268 1.1322209 -0.73926795 -1.2240816 -1.6370794 1.3424406 0.9261717 -3.5611384 3.8348937 -2.164807 -2.1359432 -2.2014554 -4.8249016 -3.1011927 3.2962139 0.09391573 3.1060112 -2.6043048 -3.9472396 -1.393923 -0.45610583 0.27663675 6.246888 4.6205006 1.1629522 -4.329514 3.6041656 0.76962113 3.0107415 -1.6855726 1.2028285 1.9534404 1.1041653 -4.0402765 -0.46151388 0.9582213 0.59999436 -1.1431633 1.58457 2.7889342 0.4130831 2.3439608 2.9228222 3.0595322 -0.11510115 1.5572236 -0.4051957 -1.2008259 -1.1767663 -0.50085485 -4.640762 0.46277702 7.5178084 -2.7671578 1.0718255 0.62244743 2.4238057 -0.021564499 -0.22386053 -0.28421047 3.9998555 -5.1900787 -2.3007665 -0.84503144 -3.251277 -5.3320427 2.6887257 0.84063834 2.328406 -2.6681616 -2.1682096 -0.5243888 4.9198055 2.7195663 -0.5605826 0.52593905 2.6743393 5.547833 -2.7989154 -1.8449825 1.7266396 -0.16061014 3.9966512 -2.2851124 0.821885 1.4674783 -2.0852988 1.2023345 0.3653124 2.6584709 -2.570937 -2.8022046 -0.83078456 -0.14897731 -0.75983 -0.5107787 -1.847019 -2.0620496 6.4976254 -0.8175436 -1.0843358 -5.0918036 -0.84209156 0.030894961 -1.5568444 1.7047356 1.5363175 1.5703546 3.7802057 1.8952061 -0.39396715 -3.2226923 -1.4348739 4.0548887 -7.0019336 8.793409 3.0421746 0.26865497 4.8967805 4.82539 -0.8880679 -5.1808376 6.60422 7.0790744 0.6264124 1.4154346 2.3315513 6.625763 4.131111 -2.4221833 0.6856897 -0.46419182 3.3897977 7.3414445 -4.7674985 -3.258243 6.839508 -3.841663 2.881092 0.8983057 1.0584408 -2.6730576 0.05280985 -1.6091938 -0.16476686 4.95673 4.0190587 6.278788 -5.521628 -7.8598633 0.45993152 -5.4976296 -1.5139781 0.006536782 -3.4966118 8.914993 6.194858 -4.1825438 0.9857653 -0.30320588 2.7490196 2.8738408 1.9710219 -0.22665548 -1.736247 6.4916706 6.3768253 -3.201791 -2.0637536 1.1050864 -0.12609959 -3.8858726 -0.7243331 2.7842312 0.45059466 -1.6722906 0.088766456 1.78239 0.74068844 5.6838536 5.048537 2.2691522 -1.6219765 -1.2236509 0.27851033 2.8332686 2.6651728 1.3292922 -0.5396691 -2.8548977 -3.3881083 2.1259656 4.7206426 -0.7830702 -0.29442465 1.5987229 0.57114697 0.17802276 2.3914742 0.650486 0.29532853 3.0497031 -2.046905 5.1636577 3.601934 -4.0131307 -2.2031507 2.580547 0.9077581 1.6109611 0.43714282 -2.6838253 1.4117163 -8.701554 -1.3476889 -1.968638 0.47521335 -3.0094657 1.0307448 2.473969 2.000947 -1.5819278 -3.0410075 0.20663466 3.1663733 4.16993 0.06790309 -1.2098336 -1.1442691 2.3615205 -2.0031335 -0.56481916 0.017140508 -1.2428424 -2.531888 3.3715396 -0.88334596 -2.2130759 0.281937 5.6663337 1.455908 -2.4012876 0.2168252 0.31325063 1.9081064 5.193549 -5.1278214 -0.7938579 -2.967383 -0.6169581 -3.130988 -4.8277993 -1.78289 0.7007642 -1.4941444 2.6767924 0.12913108 6.280993 -0.27515724 -2.59306 0.45292208 3.817276 4.0860934 4.17089 0.574844 -1.2706444 -2.9368496 -0.5154675 -3.073334 -2.254369 -2.1674511 -0.9373428 0.9358132 3.269059 -0.950106 1.036084 -0.12948899 3.609433 0.9171407 6.5661635 -2.1940918 4.6334786 -0.9515086 1.6622732 -5.8941135 1.1168758 -0.5966704 3.3946152 2.3166592	Letosteine is a dicarboxylic acid monoester that is the monoethyl ester of 2-{2-[(carboxymethyl)sulfanyl]ethyl}-1,3-thiazolidine-4-carboxylic acid. A mucolytic used in the treatment of chronic bronchopneumopathies and related conditions. It has a role as a mucolytic. It is a dicarboxylic acid monoester, a thiazolidinemonocarboxylic acid and an aliphatic sulfide.
86289336	-4.5693045 5.595688 -4.694087 -2.9234035 4.1079154 -5.3181076 -11.997452 1.4581671 -3.2139978 -0.5924859 6.1509748 -6.8475604 1.6977035 7.3580317 3.467335 0.029968396 1.4042709 0.46882695 -15.156268 6.859626 -7.099039 -2.8929214 0.048052613 -8.154915 -0.23606583 1.5265449 -4.2714477 7.972669 -1.6815734 -6.9351287 -4.331825 -4.4475718 9.090343 5.758152 -0.95373774 7.404558 3.6653547 2.5065277 1.7865343 -1.0807209 -5.1062474 -1.2701902 1.6882828 -5.4162664 -3.9073782 -4.4898205 9.751398 -9.70077 -3.3081748 1.5758854 7.166836 -0.15825336 9.384725 3.6698248 2.9327912 1.6834781 -8.066117 -5.5445457 -8.251819 0.21693256 -0.47119212 0.11112096 0.49476284 5.227226 -2.5792596 4.3820863 -0.98108566 3.2176313 -3.5967727 4.570892 1.9507087 8.313307 -1.1116297 -2.8583095 -3.926465 -0.08065306 -4.4424996 5.024001 9.746989 10.966313 3.7494936 -4.42159 1.2155828 -1.0830016 -3.7272758 -0.7818223 0.9459169 2.2977097 11.020633 -0.41661555 -3.3099027 -7.365848 1.9943107 3.5263069 1.0017467 3.2457397 -2.838406 0.85349697 -9.217637 0.9458388 0.9714029 -2.042859 -8.490456 -3.7540965 4.344115 -0.056442454 2.7602036 -3.7185025 1.1633291 5.7349563 -1.1616765 -7.161128 -6.729683 -5.093333 5.2361684 -2.293285 6.651597 2.3794584 -1.4428961 5.898639 4.2732596 -8.981473 -6.1317387 -1.615193 7.1081796 -6.9978123 7.5558934 4.715984 3.0465314 2.6307335 6.9511366 -2.7751513 -9.721792 8.020804 9.462456 4.8825006 -1.8846961 -5.30858 4.318986 4.763116 -0.679304 1.6621237 2.0620003 0.3046218 10.361433 -11.854347 -3.8771508 5.0289154 -9.308801 0.9510469 9.272092 -3.9151335 -10.824904 -0.07265827 1.5378288 0.6309127 8.267495 -0.38650054 -0.33269355 -7.928756 -0.79635316 -1.3975631 -8.185283 -1.5158974 5.759063 -7.3090153 16.647116 5.55567 -4.6517434 -1.1062992 -2.1657596 -1.5947028 9.559522 -2.9209542 5.509701 -5.725128 5.559485 -3.8706524 -5.820087 -1.6173091 8.15781 1.328838 -4.7722692 -6.710267 8.319489 0.17148618 -11.36106 4.266898 -2.2771835 -1.1612985 15.192154 1.2380292 -2.070413 -2.3476784 -6.705474 -3.2506366 2.8423676 -4.298526 -1.8807309 -4.107985 3.4657614 -13.733384 4.8942156 2.0049527 2.3782525 2.2453911 -1.5627265 -3.7223413 7.6127105 0.5184884 -6.0913587 10.619321 6.874619 1.7315638 7.234967 2.702185 -5.448174 2.6747348 -1.8344077 -2.2442415 7.2574563 -12.270414 -7.3251834 -3.6598127 -7.4320774 1.2095139 5.22665 -10.431921 4.1675096 -4.6429725 5.1763177 9.885446 4.260877 -1.7115531 -2.9436388 0.3759836 0.5819876 1.1183325 -2.6806014 5.2679806 1.3702196 -11.025943 -2.2512815 4.0832605 -3.3427603 -3.3229322 9.377282 0.16340113 -6.6268125 1.5753028 1.8294032 7.2894516 6.274348 -3.258097 -6.2934074 -2.1929529 4.9726167 -3.281314 1.2912091 -8.462745 -0.63023156 -1.1861163 -7.346773 3.9401126 -8.285058 -4.0102973 -3.4691374 3.5649352 1.6128465 4.7791147 2.1290412 -4.351449 2.603812 11.76396 12.449152 -8.666591 3.9449706 8.242236 -3.5808556 -0.9144855 -9.393707 -9.193254 -6.927496 7.030318 3.3725464 0.10013522 6.175109 -2.129232 2.7281916 -1.9900072 2.7281497 5.1567745 3.5133104 -7.040502 8.366796 0.13199857 1.7973313 6.691544 1.7955606 3.0154932	Oxiconazole(1+) is an imidazolium ion resulting from the protonation of the imidazole ring of oxiconazole. It is a conjugate acid of an oxiconazole.
5283452	2.2147276 4.5818286 2.9038785 -8.241296 2.314806 -3.4877052 -3.0476673 5.936137 -6.5073733 5.5459867 6.300248 -7.5645866 2.371029 -3.6777604 -0.8300315 -5.305038 0.15324888 5.3483405 -9.448458 0.1299296 -5.32576 -4.600624 -0.71738243 -14.152152 -2.5983934 8.598109 2.47344 9.138739 -6.2581234 -6.879493 0.541693 -5.6420193 -1.1428304 6.53385 8.07217 6.613846 -4.3634577 14.489773 -2.2789874 8.014351 -2.1733034 -9.904318 -0.47083008 -1.8109577 -10.337816 1.377147 -2.0205102 3.3990254 -1.3838143 6.878466 6.571586 4.266298 6.709796 5.633534 4.017561 -7.6734853 1.8748862 -0.63807446 1.400216 -4.25767 -1.4363557 -9.372956 1.6926973 11.700057 5.8797307 0.113085166 -0.09578492 -1.5657896 3.099907 -3.3774748 0.38777316 -1.7539179 -4.9925475 5.484111 -2.101858 0.3883056 -1.0177689 6.236982 2.148152 0.8119221 -7.041431 -2.288472 -0.014924437 7.51926 2.563345 -0.030884743 1.9770463 2.4844973 12.305008 -6.7252173 2.3476481 6.732206 6.7681804 -0.47554258 0.54287183 -1.8208988 1.2948205 -0.026115783 4.583508 7.2800784 4.7277775 5.1762447 -5.5259986 -0.25466996 -7.94313 5.6078463 1.5111637 1.6307613 4.379272 9.526121 -6.2467203 4.997212 -9.165494 -2.4709668 1.1804929 -1.0951102 -2.678176 4.7980824 4.6518035 10.794425 12.248844 3.1995647 -5.002408 -0.15875323 4.532432 -15.503633 7.5605216 10.736511 -0.1927251 8.38993 12.081769 -7.643828 -4.212675 4.616901 7.205666 -3.2258394 3.8113983 2.043796 14.755646 1.1292259 -6.464326 1.4358246 1.4947484 5.899931 10.404893 -15.835967 -5.4604874 11.150576 -9.645461 1.5755757 2.9140956 -1.0554093 -6.6351266 3.80937 -5.4619493 3.1259613 6.267708 10.153934 15.695582 -2.0550935 -11.64795 2.3563044 -5.92313 -7.5447097 9.027132 0.53247774 5.3295865 10.067996 -5.798527 7.1769185 3.3282726 8.226423 -1.1019169 1.5535778 -2.2824903 -0.66397 13.459029 5.6170597 -12.826846 -12.618651 1.777169 1.1651486 -4.799864 2.1561077 7.766543 5.003034 -1.8417782 0.17180493 4.517644 8.376705 2.5147076 13.238271 -2.9234781 -0.18740445 -0.5554125 2.7677863 2.249687 6.834747 5.608748 1.7684008 -6.0986886 -1.3836395 4.2033677 4.4760737 0.82531625 -8.002118 0.8572046 0.039172962 0.628065 0.8376398 -4.2405443 0.5434048 5.7711754 -10.219323 1.6381156 -1.9469283 -7.1745253 -2.5697124 8.164327 -3.9043226 -3.1429267 8.168072 -6.0294757 5.5294514 -17.73753 2.8011644 -5.318597 1.2414644 -5.7245913 6.167739 -0.01798924 1.3665318 -5.8762627 -5.2076054 0.8802349 0.87202513 11.018798 -0.15451796 -4.152253 0.2073898 -0.7845762 -2.6938925 3.1803544 -2.5204823 3.1742215 3.826141 2.5320508 -2.831681 -4.5713816 9.255472 8.243559 -1.0563604 -0.59001017 2.2358716 1.3659985 -4.399872 8.139519 -7.3309193 -7.3670564 -5.6033816 1.8397381 -7.1770473 -2.4062836 -3.8861513 5.49547 0.29921812 3.1132195 -4.930897 9.1361475 -3.5787082 -5.6548715 -3.3243022 2.1548462 2.9372866 1.2263609 10.663949 -3.9236705 -3.4190884 7.091912 -4.665747 -6.4786634 0.7528343 -3.0278635 -2.4320986 9.729652 4.200526 1.4436507 -1.1569041 7.5374928 6.3174167 8.767723 1.9343504 5.599733 0.60266817 3.9028904 -7.0786147 6.3647413 0.823926 4.4020395 5.099276	N-gondoylethanolamine is a fatty amide obtained by the formal condensation of (11Z)-eicosaenoic acid with ethanolamine. It has a role as a metabolite. It is a fatty amide, a N-acylethanolamine and a N-(monounsaturated fatty acyl)ethanolamine. It derives from an (11Z)-icos-11-enoic acid.
5280937	2.7175982 10.272569 -1.361219 -3.6222882 -3.004031 -7.160593 -5.637242 0.91064453 -6.190643 7.1019044 7.7048903 -5.21501 0.99329364 6.383951 2.0152357 -1.362605 7.4346995 3.4882455 -13.727713 5.8941593 -3.4562554 -6.361957 -2.0605524 -7.5652313 -6.755186 6.049432 3.4470716 12.593832 -2.3094847 -5.499174 -0.1680294 -5.0304585 -1.8581684 7.115811 13.498321 5.780411 -0.4630088 6.9099145 -3.0421522 2.9738042 -0.99790615 -4.117587 1.4072995 -0.10908075 -8.03026 0.67552584 0.6379919 1.6246039 -1.8227462 5.9093857 7.454796 2.7089658 7.063711 4.3672523 2.5193434 -1.8911637 -1.1204052 1.8927345 -0.10775375 -4.5927773 1.0818876 -7.988589 -0.81867784 10.322735 0.7095806 -2.2787042 3.3702703 2.4679909 3.2974052 -8.951692 3.5009618 2.021912 -4.863359 0.3188086 1.4331195 0.60911465 -5.9369273 9.199523 3.762161 1.8164359 -4.221769 -1.6181451 2.8395689 8.023205 2.3581588 -2.6559222 -1.1142294 -1.761916 9.68335 -8.292464 2.3534315 1.9203236 6.1913266 -1.5204911 -2.950459 2.0444841 -1.7134739 0.95170647 -0.32162082 -0.43691593 3.8184593 -2.236934 -6.9580503 -2.665106 -0.4976877 4.8068743 -3.657499 1.3741139 1.7966688 6.898511 -6.68593 -1.7490429 -8.08053 -4.463331 1.7461486 -1.0826842 -5.8005967 6.4526544 5.6263285 7.6646376 9.423489 1.3661251 -0.4941786 -0.024341624 8.693307 -15.482774 9.882252 10.912947 -7.484588 8.184577 8.239159 -3.2342417 -5.9432425 1.8809078 10.041454 -2.4515564 4.371802 1.72041 10.87709 5.686365 -1.2342349 -0.084559605 1.7750415 6.806361 8.143428 -10.479364 -3.9776666 8.253253 -7.5703497 -0.6052549 0.18106622 -2.273578 -11.653515 2.446026 -1.8284844 0.19697179 3.6713061 7.545495 12.07753 -5.505508 -11.63545 5.6984906 -1.9824445 -4.938256 4.3530107 -1.0007731 7.1338897 7.935429 -4.65873 2.9792254 -1.0419906 8.201027 1.2023124 1.6033702 -1.2344344 1.0575861 9.865133 5.3014035 -4.3241982 -1.7045882 0.54201555 1.7234569 -8.903955 0.69692117 6.6857076 1.1228333 -3.5919254 -2.9819028 4.6079307 5.791951 3.7677493 9.323221 2.3857296 -2.5726132 2.0489714 6.6996303 6.8977313 2.969947 4.5799513 2.2103286 1.5735298 0.18142946 2.7739952 1.7421002 4.1381683 -2.3164191 0.69438136 -5.724051 3.070508 -1.7380123 1.2179863 2.958402 5.4665313 -7.8634443 3.9641266 -0.7556265 0.06627765 -6.4779863 2.8564389 -4.161171 -1.0665358 4.6581655 -3.9704483 5.608182 -11.768278 0.92767507 -7.8426514 1.0914979 -4.5211368 3.1587963 4.891084 0.32734674 0.8733861 -3.1602287 1.8393295 -1.0138836 8.249396 -2.5447512 -7.337358 -7.734382 -3.4098554 -2.7819974 -0.35787863 -2.854731 2.7205226 2.3596642 -2.744819 -0.7698576 -3.985212 5.569021 9.237501 2.2749863 -2.9507818 3.9514608 3.8512194 -3.8423061 10.4471855 -3.2952335 -8.188594 -3.204131 2.309515 -5.0216208 -4.7709064 -3.100391 0.07118146 1.6768674 8.173402 -3.3917649 7.6994753 -2.5154388 -3.914677 -0.70196533 -0.5834569 1.7867452 2.0917056 9.976953 -0.86007106 -0.6744776 4.6399183 -5.372627 -8.085425 4.305005 -1.0559174 2.7028153 6.2960706 2.1518064 -2.5017734 -2.8971334 8.73013 6.052569 2.7792478 -1.6788254 8.276751 -2.1372483 1.1821251 -4.5373516 3.1829953 -0.3424157 2.9227874 2.7076964	Prostaglandin E3 is a prostaglandins E. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin E3(1-).
70788996	3.6380174 10.526823 -1.2250509 -7.375315 0.12685612 -12.959469 -7.817738 6.075856 -3.3409727 4.0554733 9.599896 -10.800101 -0.6543745 0.6171571 -0.8020467 -3.1768665 0.68656313 0.35306132 -7.6855373 5.7950006 -9.017216 -6.346871 -5.647775 -8.188489 -5.617611 1.4685496 2.402661 7.8535657 -4.717958 -7.072293 -2.3959782 -3.5534623 2.1124763 6.524461 3.0541112 4.852389 -0.95003635 6.0721803 1.4779892 6.879862 -5.7824903 -1.9269768 1.8906159 0.39252532 -5.5073385 1.6973797 5.2234006 -1.7311674 -5.0095606 2.393318 8.523239 -0.45230544 1.8770636 5.0599337 2.623015 -1.0083991 1.849524 -0.095583305 -6.592994 -0.82392716 3.5499065 -2.050181 2.2708173 1.5120102 -2.6508915 5.0708513 5.420755 5.0055346 0.69742537 1.7060304 2.3238313 0.12654544 -2.4936519 0.90011406 -3.4895349 -6.2920628 -3.3282466 4.8728456 9.852522 5.2331276 -5.410814 -10.589708 -4.3873887 5.855953 5.6276526 -7.6875463 -0.8088621 3.1537795 8.230476 0.70278955 -0.67237526 -0.7449148 -2.5853553 5.042498 -3.7188804 4.160553 2.204206 -5.0430818 -5.8810244 1.8291223 -0.6808715 -0.6424115 -7.0150537 -3.0616722 -1.6801156 -1.5404297 -2.455519 -6.1565194 2.1045952 5.3148274 -8.825028 -2.747993 -2.2996352 2.4890072 5.10929 -5.1744986 -2.6774197 2.030052 3.8677466 8.352611 4.218933 -0.71598935 -7.431729 -6.7127876 8.059916 -6.595367 11.023393 9.630268 -0.9181541 3.2530818 3.778035 -3.5671263 -10.012539 7.8557086 5.297666 2.4204242 2.138026 -5.8614607 11.435164 2.646366 2.525592 -2.8979855 1.69266 7.6154394 11.7520485 -6.3196635 -3.2915497 12.342623 -4.9199963 0.5359462 4.5860515 -2.2040944 -6.27596 -2.9574094 0.9778835 0.010054052 7.8256187 3.491419 4.0427685 -1.3822179 -10.030484 -0.09756918 -9.188637 -4.0296006 0.9796523 -8.288354 13.640213 7.0828953 -9.154959 -6.058469 -0.3732558 3.0733898 6.9000554 -3.9255445 4.6300597 -3.7706726 12.099177 9.833133 -9.333908 -2.9149137 5.8932214 -0.55363184 -8.29292 0.17801002 3.6172476 2.9000645 -5.7791214 3.955862 1.6314979 3.9757695 11.128182 6.2460814 1.4274744 -5.2701607 -11.901276 0.5246377 4.1641426 0.7371241 0.062974885 -0.3833663 -4.9027424 -7.5242276 3.8033752 6.233876 0.32237053 -0.8243926 5.5965385 0.88673383 4.833614 9.365942 -0.9166648 4.2328467 -0.83994 2.3279276 5.616252 -0.7969044 -3.963359 -3.6429987 -0.43689165 -0.07799241 4.4517274 -3.554997 -7.848516 -3.1869566 -6.5277457 -1.9291624 7.142711 -5.296443 -2.6071384 -0.8537799 -1.0150276 5.5388436 -1.9715825 -0.5890165 2.9902673 4.2774277 -0.5481936 2.4516177 2.7357085 0.32836676 3.8480937 -5.55825 -6.880697 1.6140637 -0.23258252 -5.1382933 6.1817303 1.8451616 -7.3189797 4.2829714 7.100164 8.360163 5.917529 -0.26688766 -7.469126 -0.3015633 8.376215 -7.75523 1.510459 -9.400192 2.256249 -5.8428245 -1.3833976 2.799616 -3.9808083 -1.4628183 0.108979076 3.5481691 7.6066093 1.9942068 -0.5278405 1.4582913 6.3618574 10.375932 13.38111 -4.437182 3.3964705 -0.8127658 -1.5532856 -3.2582822 -10.853246 -4.3000574 -3.8184507 2.0936134 6.988305 -4.5086355 0.68107736 -1.8475707 3.7566717 -1.8383744 11.027927 0.58581495 7.7278857 -5.33262 4.070001 -5.4656963 1.4313097 -1.8337126 5.1245327 5.2174196	Dnp-Pro-Gln is a dipeptide consisting of L-proline substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It contains a 2,4-dinitrophenyl group.
5282035	-2.7946746 3.258435 -4.8225636 1.5165044 -3.4300957 -7.01484 -3.8467789 -0.5499779 3.4271288 6.3233485 1.3358915 -3.401044 -3.4982445 12.146459 2.998236 -0.37722757 6.581557 -1.3422661 -16.261904 4.8374753 -5.7331395 -13.165585 -5.372045 0.2658328 -4.106181 1.1500986 -1.345257 7.860109 0.999651 -7.5504866 2.0950575 -3.8526936 -0.735763 6.785495 11.721515 0.7271747 -2.8654077 5.418616 -4.3152905 -1.5566715 -4.2359324 5.125844 3.6385002 -4.8976073 -2.2490654 -6.938776 0.6927761 1.3717729 2.7480974 10.077387 7.179189 -3.258684 8.433623 0.12144202 4.480441 2.135626 -3.6291335 1.028713 -3.34085 0.25344628 3.2344382 -1.4298031 -1.4008856 7.7162194 -3.2748733 -0.86345243 5.0215025 8.517468 2.1168954 -4.1054235 -2.8532863 2.38412 -9.319433 0.16444978 2.637986 -4.9930468 -6.8400154 9.211441 2.3504136 5.4314356 -4.7976613 -1.5218432 3.23969 5.6762867 2.9388087 -4.477328 5.853547 -5.506787 9.334293 -5.8824487 -1.8030167 2.4157286 0.56784105 0.52099335 -4.2249374 3.52373 1.9008458 4.583641 1.9784691 -5.0932174 2.3061724 -6.6232467 -7.9757366 0.25653443 7.8424315 3.203133 -0.093869865 -5.1555386 -3.504343 4.135468 -6.7265663 -1.4197636 -1.953563 -3.939283 7.315787 -5.125456 1.9936663 2.0250876 6.575879 3.5292475 3.503335 0.8102369 -5.8076773 -1.8687137 7.8069367 -12.708791 13.931616 2.6826944 -5.208373 7.7766914 6.5321035 2.6106431 -10.062075 7.340569 13.914695 3.078856 5.3823266 2.5763397 6.3279533 11.163648 -1.7475245 -2.0967448 -3.737835 2.861556 7.3033395 -0.25562862 -4.032142 7.014907 -9.01823 -1.4675176 2.4329274 -0.9342141 -14.1892 3.355884 -1.5777025 -4.347883 11.012517 2.3186126 7.0835032 -7.56452 -7.989453 3.1602745 -6.065085 -1.7434335 2.796361 -1.6903304 12.271416 7.3808126 -10.09537 -3.0997243 4.0364795 9.717438 2.7192402 2.3404045 -3.5147636 -4.224625 2.634124 6.8949633 0.47018826 2.9635055 -3.6301053 2.5787237 -6.497851 -1.7322674 1.6157467 -7.0734205 -4.581597 3.013735 2.9037793 0.33925936 3.9514637 4.167773 1.9167767 1.8567467 2.7363732 0.24273886 3.9918058 0.56243426 0.5366775 4.9681196 1.0126573 -4.5184693 2.5481455 9.339888 1.3190225 3.0587084 0.26290926 -3.6312406 1.041876 2.0809324 3.2814293 0.7550752 1.9961165 -3.7484598 0.030951083 3.9697585 1.0721314 0.66882086 -3.1217005 -4.682255 -0.3982029 -6.527246 -1.7726556 2.643744 -4.6471395 -6.335228 -4.557451 -1.1806251 0.05234564 -1.5363433 2.7480147 1.360824 4.4538293 -1.9452409 -2.2031646 -0.16739252 5.463566 -1.9761035 -4.171539 -6.6627316 -5.099066 -2.9939585 -4.0930653 1.0402105 0.85389745 -1.553332 2.7882464 -0.5779085 -2.4294176 -8.224258 7.1272354 2.7966423 -4.2895947 6.15507 3.0795486 3.8344193 5.8010535 -5.7468867 -2.7109873 0.6296025 -6.529775 -0.7872732 -7.5002465 -1.5239357 -5.5179977 -0.24555354 2.4795153 -2.4781978 4.7842255 2.4565487 1.271292 -4.898434 -0.23120758 -0.49153137 4.416469 -0.35623652 0.5722718 -0.26984796 2.2475924 -1.4590498 -8.8918085 -2.2394152 0.5892772 7.2880764 3.4246008 -5.6466866 -6.273718 -1.2164171 8.116118 3.587002 -2.6622038 -4.481217 11.803358 -1.0574272 -1.998527 -9.813258 3.0699463 -4.263914 -3.2515023 6.5395207	Narbonolide is a 14-membererd macrolide containing seven stereocentres carrying one ethyl, one hydroxy and five methyl substituents. It is the aglycone of the antibiotic narbonomycin and an intermediate in the biosynthesis of pikromycin. It has a role as a metabolite. It is a macrolide and an enone.
448761	0.68602705 1.5136414 1.8191526 -0.12618084 0.6508777 -6.1070123 -0.767735 0.8105431 3.1847484 2.8341563 1.6795529 -1.6934085 -2.8305233 1.5611773 1.1649051 0.19998059 0.68386483 -1.6804818 -6.767322 3.2798226 -3.8503563 -5.0630436 -5.5133777 -1.8814362 -2.1247594 2.2291377 0.65193814 2.8228705 0.73351777 -1.120012 1.2230114 -1.7796371 0.33335862 3.1363323 6.4662356 -0.7675889 -2.1988132 3.4715858 0.36683598 -1.478705 -4.499245 -1.4736793 0.18585691 1.0808932 -0.6113842 0.46802914 0.96703947 1.7144456 -0.8443136 6.9097266 3.7285392 -2.973901 4.712543 0.37805492 4.4128966 -0.75969404 -1.467854 2.7007957 -2.2625623 0.123552 1.9469751 -1.8167723 -0.037652045 3.5408182 -2.0625718 -0.9989053 0.6402123 1.474193 0.34607348 -2.8656352 -0.16428843 1.6169721 -2.8451958 0.94633645 0.5169771 -1.7752227 -5.7468977 3.7755463 0.32449043 1.9576306 -3.6148844 -2.6978443 -0.547459 1.9128529 1.0229656 -2.4060767 4.4877825 0.56350636 2.510034 0.02326211 1.1160057 1.089886 -0.4844712 0.30917454 -2.8153758 -1.3216785 1.7300634 0.32581136 0.12615825 -3.2396739 2.527615 0.098455995 -4.5875483 -0.6952759 5.066617 1.0860645 -0.23119138 -0.8689401 0.34456998 1.338704 -3.0490572 0.36494872 2.210107 0.95374787 6.591842 -3.821445 -0.9755231 0.45825273 5.293984 1.797842 4.34139 0.7500752 -5.126717 -1.9130678 2.6747952 -6.980318 5.463143 2.3020144 -3.7717507 1.6356437 0.6351796 2.317154 -4.3496957 4.9146748 6.2268486 1.3600608 3.459294 -0.7648552 4.564758 4.5073204 -1.7320933 -0.62788063 2.2366967 2.7683668 5.9329634 -0.26117548 -1.2613221 6.0222316 -4.5664225 0.873672 2.9732404 3.2650244 -4.37662 -1.1649325 0.56302965 1.82053 7.084366 3.0716395 5.29435 -1.1644074 -6.373561 0.120089486 -3.2660658 -0.5315892 0.9799768 -2.1242154 7.6323276 2.8978176 -5.462625 0.69938403 2.2899144 3.7622855 1.8533822 -1.606226 -0.49758402 0.041898444 4.599175 3.850422 0.19856168 -0.58688545 -2.301966 1.9177399 -2.7324536 -0.18560445 0.61715984 -2.0084229 0.6741838 -3.8168552 2.4675012 0.6406218 2.2418597 3.5873585 -0.6003206 1.8957515 -1.9385678 3.445298 -0.19763955 0.6633902 1.8913997 2.649334 -0.47397757 0.02931034 2.4571712 3.5860562 2.3617933 -0.11900149 0.04452206 -0.12153563 -0.46312988 3.189096 0.8134476 -0.8502792 -3.0089138 -1.5812713 -2.6080751 2.704481 0.1660426 -0.65740246 0.99356806 -2.9895942 -0.52349854 -0.30205882 0.3458309 3.6005433 -1.5609986 -4.080123 -4.5141644 -0.30588624 -0.109097116 2.0107658 0.1076252 0.3664825 1.2268069 2.223593 0.03406388 -0.13183323 4.340981 -0.0029536043 -2.8591163 -0.80458707 -0.8091827 -0.75880384 -1.0007534 0.06515305 2.0386624 -0.33806142 -1.421725 -0.92279124 -2.6042178 -0.7418091 1.6921264 0.889162 -1.9012603 2.3909736 3.304503 2.8304482 0.16517442 -7.8255143 -0.6124496 2.1308177 -1.951407 -0.7821473 0.81286573 -1.2221981 0.50397635 -1.3852296 2.2578232 1.0037036 4.3993034 1.5173064 -0.40443158 0.777097 0.1474676 -1.1987197 5.648376 2.3457668 1.0706514 -3.1755855 0.5957221 1.3521631 0.83830273 -1.9989535 -0.34211922 0.18669125 3.37477 -4.8026586 -3.276857 -1.585043 4.5862503 1.5422252 1.0009881 -3.0334103 6.213889 -0.9642956 0.29531717 -6.716597 -0.26337242 -2.090604 1.9185313 1.5415941	2,6-diamino-2,3,6-trideoxy-alpha-D-glucose(2+) is an organic cation obtained by protonation of the amino groups of 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose.
25164094	2.2071428 5.698617 -1.4701073 -4.2191863 3.2663162 -10.578943 -7.808057 6.6346607 -3.6539876 6.4445324 9.271327 -11.3784 0.5218538 8.26228 6.86105 -6.9707026 2.5138695 0.24159339 -12.135843 2.878514 -6.730775 -5.95667 -2.118936 -5.7037134 0.67859477 3.2327724 -3.9734364 6.945601 -4.2160707 -10.1174135 -3.1474228 -3.6975691 4.6227627 5.771293 0.9557412 5.5958595 -1.1140119 6.337831 0.5890966 3.1309102 -5.7442446 -1.2687293 2.9582164 -4.104788 -2.9808464 4.666403 9.582598 -5.210725 -3.7961361 -0.6206858 6.9929123 -1.9684385 7.1181026 6.1509695 -0.97314334 0.7065017 -4.849227 -4.764013 -5.009713 -1.7740021 3.0498905 -4.068754 -0.7995119 0.05584663 -2.6611183 0.2620101 1.1611972 2.433514 -3.963312 1.1039269 4.0764666 -1.8620969 -4.4124684 -1.5372263 -4.2719107 -3.196886 -4.960336 5.832891 10.037409 8.824907 3.9927723 -6.6462398 -2.8750055 1.5067428 -1.532012 -0.14985009 -1.4555991 3.5388832 6.1988916 -0.83328366 -3.1011443 -4.3673015 -1.5005451 -1.4509251 -0.03119079 2.8547025 3.22134 -1.2257205 -6.900797 1.9637542 -2.6543045 -5.667644 -5.6584654 -0.13837942 -1.9772251 1.3235004 1.2711293 -4.9109974 6.109568 1.6513705 -8.027674 0.36609143 -4.4159245 -3.3874853 9.224824 1.1929168 4.205645 -2.512034 1.1505351 10.928522 9.740187 -5.0619345 -7.5164413 -1.111614 7.93803 -8.969539 6.9179688 7.53834 0.1422956 3.0772772 4.698138 -1.4988272 -6.557957 -0.65565145 9.201317 4.5530906 0.78878886 -5.3638053 6.3513017 4.7650924 -3.585591 0.9209991 2.2659695 3.7376428 11.348455 -6.13197 -4.1859303 5.419346 -6.0013084 0.83340704 10.678745 -5.9722857 -14.262669 -1.2042487 -4.2685027 1.771716 4.824559 0.8003806 3.9170017 -5.5891986 -0.6139918 -0.181915 -5.397575 -3.7071624 8.225111 -5.945978 11.405573 6.6827846 -2.7739062 -1.18485 2.9941607 -0.9620321 6.427056 0.714596 5.1104994 -1.5297419 8.857701 0.9783417 -3.6457589 -1.1944917 6.944127 -0.929338 -7.640608 -7.8809457 5.549141 1.8537706 -11.025734 4.2654524 0.88692063 2.3026028 13.992635 3.5729475 -1.758879 1.093173 -8.881819 -2.1353018 4.195992 -0.5699538 -0.62535834 -4.144198 -1.066101 -11.03341 4.387117 5.2297225 -0.37625885 0.7130044 2.9550126 -3.0526083 10.277015 3.6645083 -4.5677366 10.971845 1.8927336 1.8794608 7.1044035 -1.2779124 -1.0025388 3.1372845 0.071369916 -2.59337 2.9555337 -9.971453 -10.7854805 -1.5253334 -8.7633505 -2.7539997 5.93255 -4.6398897 3.9391584 -4.554909 4.0437074 11.40806 1.0629547 -2.2727816 -1.3123374 0.91771007 1.669577 0.06697859 3.6022286 -2.1974895 3.01894 -7.2245507 -6.1534624 2.4904633 -1.1971656 -1.395977 7.621208 2.4448142 -4.138575 3.4057415 4.0823374 7.4460206 4.7695384 0.7715514 -4.353498 -0.27644768 5.126579 -2.825095 -0.6147561 -12.356473 4.2857957 -5.5579004 -4.000844 6.779706 -3.5407119 -0.035585612 -1.2063428 1.9324546 3.6150568 5.7962303 1.5642484 1.2726569 7.48021 13.165511 10.550572 -1.9917603 6.27287 5.821307 -1.0225596 -2.1410756 -4.702643 -7.5713625 -2.2356536 5.7585597 6.4184804 -5.1248403 5.618009 -1.7679088 4.713366 -0.44115418 10.085917 2.590023 6.001651 -4.162216 3.2906852 -5.967003 0.3110594 3.4080074 6.4691567 1.774237	ATTO 465-2 is a member of aminoacridines and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 465-2(1+).
340	-0.14722787 1.972766 -1.6318121 -1.8341036 0.35007957 -2.3270218 -2.0007324 1.4265723 -0.62723255 0.91738117 3.4485023 -2.990278 1.1094631 4.7598825 2.6818624 -0.21670406 2.5599663 -0.1620692 -5.1691837 1.7899424 -0.9874618 -2.3110778 0.791901 -1.8933079 1.2889886 -0.82832503 0.11997785 3.80041 -0.84750223 -1.6337677 -0.22814548 -0.2769733 1.5178769 1.8814973 0.17619015 2.3009717 0.7572704 0.97389156 -0.09278511 -0.5313542 -0.46458715 1.187291 1.1171783 -3.2718854 -0.3872386 -0.59812754 3.6618986 -1.5528218 1.0069321 3.0467193 2.396839 0.012107223 0.9199194 1.5401484 -1.5172687 0.5436624 -2.5942066 -2.3600564 -1.6579359 -0.2806797 -0.9659664 -0.7844094 -0.16821034 0.079252385 -1.0791283 -0.065848425 -0.3040806 1.3116947 -1.144843 1.9444556 1.1913645 -0.012890604 -0.42172456 -0.018371865 -0.81723213 -1.8502909 -2.3892071 2.8155646 3.4200945 2.7904754 0.9009378 -1.71969 0.25828028 -0.13309646 -0.88941365 -0.8240619 0.29532883 -1.5867157 3.3379674 -1.4382666 -0.7003925 -2.4232562 -0.05372672 0.5967195 0.90620476 1.5894924 0.2868403 0.97243893 -2.9176903 -0.05955135 -0.5040965 -3.6728547 -3.362144 -0.86227137 2.5427659 0.48114634 -0.67927015 -2.1101506 1.1911854 -1.3521159 -1.8543267 -1.1391823 -1.1527599 -0.96144015 2.9548316 -1.92387 1.6825528 -0.5093069 -0.11105467 2.5519552 0.9013633 0.65270585 -2.516196 -1.4757315 3.2505383 -2.8664868 1.5631936 1.3566161 -1.0286736 0.9909303 1.3759248 0.82602215 -3.6966505 -0.3210978 3.0751646 2.1459346 -0.5931852 -1.6107945 1.8319925 3.2042418 -1.2655525 -0.8236663 -1.3974371 1.8700031 4.6560545 -3.3263874 -0.84689015 0.76246005 -2.940652 0.58557445 3.5846279 -1.8518862 -6.773073 1.4544625 -1.4002756 0.90263116 2.0341136 0.7873852 -0.7629329 -3.4470534 -0.82759583 0.0053108335 -1.4353732 -1.2594117 2.7375572 -1.4059826 5.025253 2.5687685 -1.0062169 -2.1133282 -0.47932777 0.28729883 3.0311723 -0.6709303 0.7449578 -1.0798076 2.2296538 0.8354365 -2.1398666 1.0229868 2.8536315 -0.76472723 -3.4779198 -0.85758823 1.5878251 -0.66804063 -2.9269032 1.1022578 -1.1161228 1.0457557 2.3306422 -0.08384616 -0.061709654 -0.90135837 -3.2346199 -0.37407255 1.1466659 -1.489781 -0.42810452 -0.559506 0.59847987 -4.0489326 1.2334037 1.5804396 -0.13823222 -0.53554004 -0.018276295 -1.1418109 2.989203 1.3317763 -0.77618706 3.0619488 -0.1922836 0.352498 1.2015079 -0.262846 -1.0602901 2.130449 0.11387328 -2.3086028 0.8963137 -3.0767937 -2.3741474 -0.3060378 -3.0736945 -0.55139685 3.0285892 -0.64908 0.25615537 -2.23892 2.348754 3.963666 0.37097394 -0.5236437 -2.1246035 -0.085834935 -1.8677123 0.28889632 0.14527923 -1.5655907 0.2805888 -2.2301574 -1.6237229 -0.04391721 0.35682455 -1.1825013 0.73973936 -0.11957634 -1.0978887 1.7291764 -0.24582866 3.1243422 1.1404417 -0.099298134 -1.2833436 -0.42577678 0.6510724 -2.417987 0.262929 -1.9368951 -0.29842252 -1.4591095 -2.4918132 1.5011224 -3.0317798 -0.10041946 -0.19035968 0.51693296 -0.2393389 2.25091 1.6995078 -0.635138 0.08062852 3.6802387 2.9444122 -2.1239574 2.3168414 2.7247941 0.99306905 -0.37372607 -3.577878 -2.9894888 -2.3591664 2.610304 2.1047587 -2.4610562 1.6618881 0.04728628 2.7186804 0.69408166 0.33113277 0.5465396 2.8115332 -1.1594292 0.093452975 -2.5416532 1.1427783 -0.39603746 0.5984701 1.09404	3-methylcatechol is a methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples. It has a role as a bacterial xenobiotic metabolite.
70679235	4.9080596 10.162495 3.2251701 -14.796438 6.5337224 -14.498627 -3.8504696 11.804422 -9.70594 6.1779475 13.526083 -20.685032 0.6143569 0.104561836 -2.837588 -8.869881 -7.1846313 6.485367 -23.47438 1.8561784 -15.808681 -13.18076 -3.5902026 -24.21309 -10.061825 16.491436 1.821046 18.613815 -11.918141 -14.450501 2.384647 -10.988726 -4.0138946 12.73327 15.968812 14.216736 -9.884427 28.454264 -7.706592 14.581055 -6.7870216 -16.609364 -4.567768 -5.8515134 -22.697542 0.8523093 -0.82969356 5.0505815 -0.8520994 11.757803 17.120834 4.849004 12.900695 8.585812 14.072695 -14.423363 5.9078894 -0.7071125 -2.0402908 -9.252016 -3.0862768 -23.56365 9.478111 24.73224 8.866209 3.1786423 2.6078734 -3.0753827 4.4388843 -5.1734567 -1.1851194 1.5026027 -12.512679 11.889504 -4.6483636 3.129592 -7.9691663 9.970777 3.572916 7.6383333 -14.73127 -3.6820066 0.00329566 12.620775 4.344129 -4.9214067 12.051402 8.611008 27.112644 -7.961507 0.44179583 8.91776 10.730046 -3.7154086 -0.4879564 3.8809588 4.761321 0.98307246 8.174683 16.739794 12.612397 11.007172 -9.058052 -3.4584014 -16.621292 5.371795 -0.6115362 3.1996965 7.8332996 20.672571 -13.987403 4.5218287 -19.090971 -2.2632241 8.247927 0.99921185 -3.6474905 8.286108 12.195079 19.35374 23.784975 8.468721 -19.2905 1.4834038 6.9533463 -33.434113 19.579113 27.221004 0.7358731 13.106066 24.485788 -11.743266 -11.522902 9.718815 14.594382 -4.4815454 8.2811165 4.419335 30.640524 -2.5119205 -14.2875395 1.5068133 1.4698588 11.555934 25.675627 -31.051552 -6.314501 22.809652 -17.472652 1.8620816 7.8126807 -0.7817229 -19.607555 7.1702375 -9.04089 7.742031 11.013724 22.281485 29.215702 -1.8578695 -17.30206 7.0013347 -13.871171 -16.772635 16.258322 0.7543047 14.198235 16.944435 -9.056123 14.193746 9.128469 23.975643 -0.86139506 0.95499647 -6.1712193 -3.922353 33.26148 14.75338 -24.912476 -31.145536 2.916835 3.446348 -11.437095 -0.3858998 15.499324 8.982321 -5.510281 3.0114725 11.232534 19.189526 9.600008 27.692799 -5.758788 -5.2005663 -0.55775464 2.1160018 0.9590473 13.762727 7.4387903 1.9665124 -14.009058 -2.0692728 7.68443 7.1908026 7.5806904 -11.967832 1.3999064 0.6105148 4.5701165 3.3627887 -4.604717 -4.693731 5.463335 -14.200105 -4.5479064 2.8463688 -13.510059 2.2382743 19.542574 -7.467022 -7.2177424 9.725758 -8.84014 6.946595 -34.333523 -0.47212493 -11.555352 1.1606339 -12.234417 16.807198 2.0692067 7.229135 -12.301631 -9.283029 6.5339966 -2.3315876 21.059734 0.10911119 -10.173738 1.1225306 -1.765397 -3.4697454 8.416319 -7.6965876 12.531993 6.906902 1.6453807 -5.1507497 -7.0306745 13.14974 10.440581 3.0933776 1.1208355 7.6154866 0.52742755 -4.7893505 10.419671 -14.440114 -11.890464 -5.7365246 6.373298 -10.79411 -2.0213528 -9.526812 15.006067 1.2335377 3.502199 -10.84816 16.318853 -8.241997 -8.367262 -7.1343393 2.0468295 2.468842 9.657204 21.007 -6.402968 -10.116468 12.398828 -7.940735 -7.5963416 -3.8890383 -8.09757 -0.9270346 20.53076 5.6279645 2.5353982 -0.17348786 12.629701 8.717773 18.64866 6.4408474 14.343341 -7.7831273 6.4430785 -18.541603 2.7295947 4.1961684 10.000786 11.6533	N-(2-hydroxydocosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
5282036	-2.7537532 5.349693 -6.4792204 1.6020689 -3.1506188 -10.32979 -3.6655679 0.25003415 4.4984865 9.315582 2.3489146 -3.7781935 -6.1752515 15.764415 6.4680066 -0.85374355 9.290958 -3.858021 -24.36347 8.869954 -8.180281 -17.872202 -8.958385 -0.17035383 -7.1198664 2.779449 -2.2850373 10.747319 3.1756706 -12.475786 4.717283 -3.0220592 -2.6562903 11.196448 19.426456 -0.852853 -5.31154 10.641478 -5.5483994 -3.6821163 -7.694716 6.9463315 4.7645674 -6.3692465 -2.030761 -7.723584 0.5039371 0.8165182 3.7784538 15.618281 9.547923 -7.5990767 13.257365 -0.56446755 9.37262 3.4322014 -4.953179 3.438976 -6.298781 0.16071054 2.862729 -2.1949186 -0.93016505 14.316649 -6.327099 -0.7630905 5.9599934 8.551554 2.663298 -6.7649417 -4.8337073 2.7930083 -14.056257 2.258687 2.5556269 -6.863455 -11.083419 12.417007 4.1092663 7.7599998 -9.201104 -1.1158549 3.1002092 7.8158636 5.68337 -5.6759715 9.067297 -5.914633 12.224997 -7.8083296 -2.277604 4.2648535 -1.1646695 0.5004475 -6.1541147 2.5811527 1.6640472 4.68727 5.8123584 -7.3177705 4.772351 -9.951466 -10.053677 1.2844998 10.849486 6.3132634 -1.1452403 -8.092539 -5.834749 5.9180317 -10.823084 0.29502806 -2.3770752 -5.696887 11.684564 -7.7549286 1.7846812 5.2642093 8.560359 5.5474086 6.3877892 2.9182014 -7.9076777 -1.6164963 11.266322 -21.235312 20.522087 4.5150895 -8.733031 10.510532 8.761794 2.7140453 -16.579912 14.149041 19.638325 4.854054 7.8663692 1.514665 8.924863 14.565393 -4.6495166 -2.4731698 -4.3352804 2.8298945 10.725732 -0.3550539 -4.512684 11.699134 -13.985754 -0.92438686 4.08155 -0.5762563 -17.30801 5.046181 -2.6005394 -6.0349026 15.50243 3.7529807 11.822432 -10.151623 -13.050254 3.2651486 -10.722734 -0.54020315 3.2192726 -2.461641 20.319784 12.627022 -13.982121 -2.4911609 7.3285956 13.150657 4.1677012 4.3801894 -4.2145114 -6.0566587 4.886826 10.479185 -1.9131945 3.0688741 -6.6004763 3.8778777 -9.25993 -1.1758891 2.1789408 -9.601284 -5.360343 2.6037674 2.850685 -0.38533702 5.4816103 5.4098654 2.7316604 4.649129 5.187241 -0.16612256 4.3503237 -0.14853658 1.0577914 8.344531 3.5784054 -5.364064 4.1064987 12.3797035 3.698207 2.8407543 -0.008404866 -2.5359633 -0.8075508 4.267552 3.562903 0.10372001 1.6070268 -5.772855 -0.18560845 7.1721363 2.8112237 1.7050183 -4.19166 -5.709028 -1.7399081 -8.693538 -1.6192439 4.570993 -5.541318 -9.772636 -7.845867 -0.8000284 1.1413928 -0.17333415 3.653201 1.6473832 5.626791 -1.5034325 -2.6246157 2.1015065 6.928237 -2.8827426 -7.965585 -8.902326 -6.222098 -2.521365 -3.7477322 0.82433426 0.48393416 -1.0633206 3.5129447 -1.6949438 -3.5726333 -10.60606 8.843926 2.2816274 -5.1309934 9.694808 5.2348843 6.2141404 7.011741 -10.458986 -3.3661773 1.8387812 -8.365664 0.14507742 -8.556734 -3.347693 -5.7874875 -0.6269146 3.8740776 -2.155859 8.658335 4.715161 0.4476152 -6.6919055 0.2668685 -0.63478386 9.034017 -0.7969932 -0.8286012 -1.3743879 3.794817 -1.7900817 -10.862562 -4.6452317 1.7598087 10.110339 3.9018366 -9.085246 -7.144422 -3.4708796 11.548379 5.18402 -3.1133249 -7.589535 17.20131 -1.6657921 -2.1042705 -15.733083 3.2044857 -4.383919 -1.2466179 7.115664	Narbomycin is a macrolide antibiotic that is narbonolide having a 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue attached at position 6. It is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a narbonolide. It is a conjugate base of a narbomycin(1+).
70679241	-7.8857503 17.057087 10.126227 -1.9048035 1.9465916 -49.720516 6.1259937 -0.94998103 29.897915 11.511953 -0.46223637 -12.317781 -22.997517 13.717622 12.637832 -7.5118694 13.018403 -22.67905 -58.56842 28.192682 -14.316774 -38.48826 -28.668213 -13.194632 -21.878717 5.2690353 7.849571 15.519315 3.6909592 -16.05774 6.1545777 -5.256184 7.9259205 22.34033 41.324917 1.2836809 -12.93362 26.035706 7.0951705 0.851695 -26.812412 11.223122 -4.421616 3.01789 -8.270789 -0.045516282 -2.212977 18.205946 -3.1604056 52.821877 18.707218 -7.8922944 25.651321 5.1700735 39.096706 -0.22364601 -9.322647 25.06145 -9.209734 -6.2842307 11.949952 -18.231123 3.5580642 13.509447 -16.42182 0.768131 12.2360325 9.513991 -1.5656258 -18.482664 2.4428444 11.811665 -27.288967 10.611111 -0.56167865 -16.430086 -43.63695 27.46478 -1.9345555 6.0070615 -24.907843 -18.75626 -14.346355 7.682067 14.7447195 -6.5756593 22.69638 7.2291145 20.965637 -8.29311 -3.595483 0.17260861 -0.46934864 10.760631 -5.2633004 -11.9558935 22.706972 6.879047 -0.27887493 -9.219555 24.659725 -1.714501 -35.054813 -1.885483 21.795887 9.645894 -4.0732164 2.8568115 4.6784797 14.08339 -19.034376 15.2250395 8.484684 -4.770911 36.50292 -24.019499 -10.675281 14.052792 25.662943 20.720524 23.181038 8.485495 -28.45599 -9.395455 17.804165 -48.916245 41.668354 20.90537 -30.492992 21.312868 0.5653005 12.0438385 -32.534782 42.752705 52.92313 10.819384 12.323673 -8.666675 41.21564 34.54744 -20.15695 -0.787764 8.996618 12.21244 56.0657 -21.280867 -19.134325 41.752434 -31.907461 5.2024875 21.559845 10.510714 -24.757504 10.825486 0.80590546 13.916339 46.13895 25.891441 50.72596 -10.9564085 -47.477467 1.8046476 -23.229687 -2.1337328 15.419838 -7.221579 69.607864 20.14278 -28.767664 0.3878759 20.11265 28.06042 21.663048 -5.702675 -8.129075 0.65123296 35.168907 33.601635 -8.585527 -6.042786 -26.121063 5.831595 -24.790117 1.3560284 3.2318094 -8.553607 6.7051244 -20.155764 8.953643 -2.1136994 17.652971 13.2111025 6.7618966 16.413198 2.1091506 18.53112 4.8635073 2.9243302 5.7610655 6.206692 0.7953784 -4.8825164 13.563821 34.066647 12.710539 -2.9734783 -4.7941422 1.4871622 -1.4269457 19.933128 5.1115875 -6.9726157 -18.442148 -9.812014 -12.642467 21.88657 -6.806789 -0.13403374 12.984011 -14.505224 -5.2933254 -0.28377828 -3.3463187 24.309736 -10.884237 -23.27801 -24.41808 8.993451 10.298652 13.650253 -0.58162844 6.209829 5.5976787 2.8998854 -5.365888 4.306517 26.613848 -2.3514097 -35.329964 -15.736776 -7.033852 -2.5307214 -0.6776281 -7.529246 20.843596 5.6852145 4.2734876 -18.048708 -7.248321 -4.5789504 9.007683 8.75198 -15.400531 14.031004 15.352422 20.82682 0.58820885 -36.75139 -16.005571 8.755273 -16.833038 -17.098888 6.2234 -3.908529 5.290275 -10.551626 17.63656 15.208415 26.086918 -6.5019526 2.5905147 1.7696294 4.311013 3.2311425 38.164165 35.19374 -4.706373 -17.153193 19.20074 17.063171 0.21223742 -6.3355474 6.4910245 0.9942483 25.147306 -22.968975 -14.081871 -9.199154 30.491034 8.324887 14.816004 -15.924337 44.06246 -4.275795 11.598548 -38.738865 -7.0055637 -8.950245 21.666296 10.397576	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-GlcpNAc is a branched hexasaccharide consisting of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-mannose and N-acetyl-D-glucosamine residues linked (1->4), (1->3) and (1->4), to the galactose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
68752	-1.8793399 6.575375 -3.1810644 -3.2389846 0.51069534 -6.320649 -6.326137 3.6185174 -4.2149677 2.5720387 5.032506 -6.836456 0.8708048 7.4572735 2.09704 -2.5843039 0.42903364 0.50985056 -7.821558 4.5855503 -5.7613535 -0.7440843 -1.1481493 -6.116085 -0.8995118 -0.69695884 -1.7330747 5.612497 -2.3532932 -5.1619616 -1.3771554 -0.3972945 2.3393345 2.94301 0.10330357 4.1853533 3.36183 1.9774742 -0.010365792 0.99911433 -1.6915596 3.2518046 1.8940724 -2.3614635 -4.2498074 -2.2009554 7.36006 -3.1503475 -0.8702209 2.1371977 6.5475817 1.4400836 1.9011635 2.837315 -1.2102757 -0.8784528 -2.4026883 -4.9418807 -3.7294571 -0.008900169 -1.3040129 -1.8499062 0.76747656 2.4279594 -2.513102 2.566779 -0.9095667 0.23229863 -0.7519225 2.6394956 0.27009326 3.8061895 -3.120233 0.18978915 -2.902261 -0.44529003 -4.932566 5.3391685 4.8889933 6.1624913 1.2697272 -3.557343 2.7693746 1.0972496 -2.3238475 -2.5002062 1.3545526 -0.06932321 6.8155065 -2.8490992 -2.737798 -8.156522 0.4335365 1.7369926 0.4023723 2.113646 -0.775177 -0.7402409 -6.187218 0.7872716 -2.7864811 -3.5059917 -4.665498 -2.7994804 3.2945645 -0.19399272 -0.8324054 -2.8129947 0.093852215 3.2183938 -2.101596 -5.20524 -5.3041344 -2.6024745 5.0220532 -3.1585999 4.9420557 2.09558 1.3659637 5.346263 1.4191885 -1.2913221 -5.456949 -1.4395149 6.502125 -4.5784793 5.947177 6.4171376 0.3108511 0.3777355 5.4627914 0.8559752 -7.9985743 1.3805735 5.9666314 2.5726767 -2.6526778 -4.0695157 3.2318802 3.1946352 -2.2692406 0.46090597 -0.1267058 4.1658797 10.458484 -6.2513533 -2.2348287 2.670937 -5.557592 2.0866039 8.328198 -5.6876535 -11.302287 2.3688116 -1.6611186 0.26803955 2.9243698 1.5106966 1.4114791 -7.317525 -0.34118977 -1.508602 -4.844392 -2.814148 3.0820327 -3.9502006 10.676416 3.176721 -1.6298456 -1.60796 -0.8088325 -2.9816105 6.765034 -0.24626553 3.309268 -3.9657066 5.325133 -0.1759674 -4.6525955 -0.7190329 7.260774 -1.455926 -3.9916136 -1.242864 4.694278 0.8029452 -7.265234 2.862322 -1.0409932 0.07439399 8.605536 -2.0678706 -0.5477632 -3.8817945 -4.0443864 -2.0063035 2.2009912 0.18442902 -0.331303 -1.187458 0.8092947 -7.308354 0.90266883 2.5562296 0.94845283 2.0183685 1.4695082 -2.797956 7.5478516 2.5956895 0.352471 5.99896 2.072463 4.301222 4.807513 2.8440876 -3.2668028 3.7844343 0.08607469 -3.4551725 2.1244485 -9.708058 -6.206912 -2.7960782 -8.910431 1.3937699 4.6472263 -2.0031056 0.35488546 -1.5558927 2.0043335 9.095016 1.2587745 -2.4140353 -2.20242 -0.7289486 -1.878245 1.2611989 1.1262226 -0.6836921 0.5918572 -5.2251863 -4.0673966 0.10562734 -0.9042386 -3.2700756 2.8867621 -0.24077143 -5.7810426 1.3079399 3.1336324 6.2511253 4.4541483 -0.007355675 -4.070601 0.90485406 3.3997972 -3.4934118 0.2727774 -5.0432673 -1.4448587 -1.4797302 -6.407075 3.4610991 -6.1205864 -0.7814686 -1.8904183 -0.06750275 0.7919778 3.153132 1.6331109 -0.87849057 1.0538707 7.083791 10.483312 -4.0614915 3.6733947 2.85414 -1.4718094 -1.2168033 -5.751059 -6.631751 -2.8419917 6.8649435 3.4268022 -2.4336884 3.0021195 -1.1241895 3.6599207 -0.28409782 2.1823664 -0.06354838 6.4338527 -5.303179 0.57624686 -4.252217 0.1822691 1.033861 0.49840832 2.8403058	Miroprofen is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(imidazo[1,2-a]pyridin-2-yl)phenyl group. A non-steroidal anti-inflammatory drug that also exhibits analgesic, antipyretic and platelet aggregation inhibition properties. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a non-narcotic analgesic and a platelet aggregation inhibitor. It is an imidazopyridine and a monocarboxylic acid. It derives from a propionic acid.
91862745	-0.5412666 5.401013 2.1760378 -0.27351105 -0.428091 -14.263747 0.5404359 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335048 -7.376264 6.8167863 3.4703386 0.11451566 4.8330536 -5.8650856 -17.758333 8.219983 -4.079647 -10.964178 -8.237728 -3.465413 -7.3755827 1.7988268 1.0241811 5.2671566 1.9246157 -3.0225885 2.7396226 -0.99299157 3.0363228 6.694302 13.325782 -0.7765759 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952364 2.3502765 -0.67497087 1.5146809 -1.5699369 0.10014409 0.39666218 4.5018044 -1.9016188 15.414293 5.0712247 -2.9604726 7.0861135 0.22778574 10.022839 1.1750826 -3.0089846 7.777829 -2.6367712 -1.1115576 3.4116187 -6.357154 0.16432613 4.9960446 -3.8729384 -1.7793304 2.9170115 3.8652375 -1.1532451 -6.938502 0.2761819 3.2820728 -5.7455096 3.3036678 1.6769509 -5.1550107 -11.5618305 9.177495 0.14846963 0.98677653 -5.8509264 -5.8457565 -3.2314641 1.7705346 2.8349094 -1.703927 6.72294 1.0605913 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.79756767 1.1505305 -1.8160192 -3.201917 5.727886 1.83897 -0.18520994 -3.3552308 6.6668367 -1.0396098 -9.955624 -0.8123578 9.087671 3.437172 -0.9154456 1.8997759 1.2058558 2.5961127 -5.328588 4.320577 4.4402523 -1.588664 12.001199 -7.656433 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976233 4.2130747 -14.001405 10.092952 6.27787 -10.238258 5.2891355 -1.4398397 3.0918782 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946516 10.015041 -5.330738 0.603624 3.3390121 2.5110633 14.44714 -3.835068 -6.177788 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.264697 2.156281 -0.113364644 4.6722903 13.991565 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.616837 -0.45595402 3.0260868 -1.6807263 20.497828 5.0868115 -7.1629133 -1.3658766 5.8895903 8.266325 5.8334947 -2.1897256 -2.2215672 1.3541539 8.050971 7.976346 -2.394207 0.445884 -8.412935 1.2269809 -8.281725 -0.0415096 0.973337 -2.6934457 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.9580412 4.874256 0.2977135 6.3661575 1.5044874 1.233397 1.5821553 1.1576041 1.4895543 0.009337017 4.2301254 9.445969 4.5205545 -0.32026294 -1.6298761 0.15865262 0.031869125 6.067811 2.2066548 -1.6321406 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.28914225 0.018240072 2.7114751 -5.6156077 -1.0715355 -2.6662428 -0.511101 7.2859707 -2.2033134 -7.75846 -6.551376 1.8627273 3.6862774 1.2904809 1.3951467 1.310062 2.6919453 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.4018717 -3.6738205 -2.2958236 -1.8177826 0.2472216 6.9155107 2.0941486 1.0049824 -4.1320863 -1.8529092 -2.3237858 2.428402 2.3124208 -5.580207 4.7987785 5.146044 6.4511976 0.41060445 -11.20477 -4.998458 3.5316172 -6.362908 -4.0652924 2.0251515 0.021512847 0.7446603 -3.2730854 5.152135 2.7190125 6.5477266 0.13080625 0.9979304 0.5940475 -0.19151601 0.29277378 11.654606 10.529102 0.02047409 -5.2062483 3.9324453 4.8011913 1.0244032 -3.1845365 1.3031197 0.34256095 6.616689 -7.392769 -5.4024096 -4.20241 8.56161 2.997042 1.861571 -4.7428527 13.633677 -0.8220173 2.6260965 -11.273514 -0.8736186 -3.797534 5.5342727 2.739456	Beta-D-Glcp-(1->2)-D-Xylp is a glycosylxylose that is D-xylopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucopyranosyl derivative. It derives from a beta-D-glucose and a D-xylopyranose.
3696	0.07438293 6.4470344 -4.032182 -1.3924314 1.4157338 -4.7777796 -7.8740935 2.938275 -6.5271134 3.9961917 5.0078516 -5.4715433 0.6089169 7.836471 4.2190166 -1.2780824 3.54718 1.5937097 -6.9808235 4.4869847 -4.803132 0.11055432 -2.2842577 -6.702103 0.9290516 2.1264145 -1.6710317 8.201926 -0.93456364 -6.785241 -0.105645716 -0.9443467 0.09687483 4.0533967 1.5189021 2.5737758 1.2061167 5.5922546 -2.115867 -0.47517517 -3.5742831 0.012896347 5.4792776 -3.7113006 -2.0122366 -1.7713856 5.792805 -4.8867536 0.17156768 0.48811567 4.2275653 -2.0631495 3.7283118 0.55797535 -3.1577258 -1.2060148 -1.4874512 -4.186467 -4.1353226 -1.3197019 -2.7675114 1.3035707 -0.6826558 4.1123695 -0.34002924 2.190778 -2.6854002 -1.8159018 -2.498286 0.9151954 -0.016918734 2.0450397 -0.4295904 0.8521997 -0.009144798 -2.5889208 -0.9418507 5.7623262 7.696745 6.373007 1.7230686 -1.5155132 0.2803225 2.813297 -0.60515606 -1.8961225 3.7587028 -2.3903868 9.405521 -3.1673892 0.52538985 -3.0611622 -2.039533 -0.3142677 -0.4424103 3.0175683 -3.8167243 -0.29923987 -2.974413 1.5405555 -2.906554 -5.0319285 -3.4605155 0.05856967 1.1229602 3.2663999 0.12849893 -4.6268735 -0.37882888 3.1995425 -3.4778528 -2.8558059 -5.0873494 -4.446751 6.305847 -3.5986805 1.8252406 3.9204223 -0.71783715 6.5020847 1.9681005 1.0989879 -3.9789176 1.3228593 7.615639 -9.828924 5.535428 6.3706913 2.0512187 4.6307564 7.7702565 -1.3873749 -9.163512 2.7181373 5.957227 3.4168122 -0.08599332 -2.5133433 1.4349558 3.1627522 -5.4615593 1.7908561 1.5565231 2.7724335 6.566325 -4.612312 -1.937347 2.4884193 -5.350364 2.8373184 6.988202 -7.368152 -9.113628 2.268015 -2.6684833 -2.8697736 1.8836919 -0.60172236 2.738867 -5.728097 -1.4517787 -0.4840631 -8.396135 -3.2769103 2.153663 -2.3977652 8.026431 5.5187497 -1.2679859 -0.23888662 -0.23794305 -1.0641992 4.8014026 1.9110241 2.9464717 -4.6524234 2.4165492 1.850378 -9.5908785 -0.22833021 7.7328634 1.2222621 -4.958477 -1.1775376 4.0618606 -0.110093966 -5.4606066 4.9111295 -4.544009 1.3873203 7.1928563 -1.1275768 0.15079099 -1.218131 -3.6750007 -2.323067 2.2381163 0.38670582 -0.26569515 2.181987 5.124317 -8.390055 1.755878 -0.22974959 2.924607 0.60122454 1.18854 -1.9327322 2.4762602 2.2755344 -1.3686812 6.406323 3.6492949 0.77823997 5.2184334 1.0573255 -2.268413 1.9942067 -2.385648 -2.3058715 3.340996 -7.787609 -5.1645203 -3.197781 -7.2373385 -1.3751836 4.4370317 -2.3781784 0.62130415 -2.1021354 3.7759404 6.3467345 2.2067378 -1.0356207 -1.3295043 1.8065107 -2.84176 0.6515907 -0.072642416 -1.1561404 -1.3059882 -6.700196 -4.178374 0.784042 -3.548802 -1.274842 4.9105253 1.1116644 -4.7761517 2.9091325 3.2908661 6.0130825 5.5835376 0.098275065 -3.4901364 -1.4540833 4.4291406 -4.616729 -0.70920813 -6.0688972 0.16787699 -0.6898224 -4.898624 1.6802129 -6.5020676 -1.1297545 -1.222595 -0.7907405 2.7056553 5.398341 -0.061401933 -3.1311798 0.57605493 8.9058075 9.671271 -4.3146563 0.23715258 3.2478552 -1.637281 -4.520178 -9.556074 -7.156051 -5.43387 4.4290123 2.9465048 -2.867064 4.6982484 -1.3552389 4.433707 2.0864723 1.0301883 1.4263945 7.5802417 -2.3943605 2.3747423 -6.665769 2.78082 1.8826797 2.908586 3.5885017	Imipramine is a dibenzoazepine that is 5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)propyl group at the nitrogen atom. It has a role as an adrenergic uptake inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an antidepressant. It derives from a hydride of a 5H-dibenzo[b,f]azepine.
18208	-0.40027308 3.39624 -0.10188858 -0.9375082 1.1211658 -3.723142 -3.5184834 2.229815 0.059736617 0.85520065 2.6973991 -2.1408157 1.7408977 1.5384238 1.3801069 -0.4491446 -1.9170554 0.98892975 -3.4461708 2.0271566 -3.3096776 -1.396919 -0.7542448 -1.9415892 -2.6482253 -0.104377225 -1.1762649 1.6146129 -1.5842106 -1.7810831 -1.2588584 -1.0927731 1.5979292 0.5350585 0.5469741 1.629402 1.0876037 1.5920149 1.2639077 0.6552831 -1.4409598 -1.4413489 -0.14319216 0.24382055 -1.1931096 0.47877178 3.0561345 -1.1812806 -1.4719993 -0.6402704 2.701778 -1.1028612 1.8624442 1.5836104 0.33722603 -1.5859687 0.40363765 -1.4210753 -3.253097 -0.114255026 -0.20941752 -0.1666936 0.84672344 0.124531195 -0.31729472 1.3287868 0.5033389 1.0809932 0.26434603 -0.40389892 -0.5246585 0.093153134 0.06948617 -0.5643389 -1.3290559 -0.46873266 -1.5887835 0.73582405 3.2950552 1.2844229 0.6695825 -1.4390869 0.30660194 1.0383348 -0.057280555 -1.1595142 1.6032226 0.22503439 1.4105043 0.8304199 -1.6795198 -0.55529404 -0.5962919 -0.012672238 -0.96364015 0.7827134 0.86544275 -0.7627586 -2.1726303 -0.85009044 -1.4391521 0.8163752 -1.0253896 -1.5181483 -0.113187626 -1.2631284 1.5275424 -2.2384665 0.96316296 0.6747368 -1.9507434 -2.0077875 -0.2383901 -0.23614453 1.3428603 -1.1332742 -0.5627582 0.2920342 2.0345082 2.0382433 1.8516431 -0.6599714 -3.6233141 -2.4737113 3.0013156 -1.6098524 3.1185906 2.274798 1.4200524 0.57800376 0.55441225 -1.9852147 -2.9439018 1.2060078 1.8966825 1.8440984 1.3401798 -4.673291 3.3434074 2.5219617 1.8230454 -0.042365298 0.45746776 2.8256133 3.9006631 -2.2979121 0.28612742 3.2066638 -2.3459117 0.31052598 2.0966687 0.2648701 -3.6945636 -2.0836713 0.760432 -0.18878783 2.2764864 -0.01103656 0.10151425 -1.2521851 -0.7131961 1.4012965 -2.986736 -0.037607774 0.8141257 -4.077169 3.1026442 1.4296062 -2.053516 -1.9776541 -0.18034317 -0.4025238 2.8112223 -2.4296134 2.871878 -1.3083155 2.801907 1.2196301 -0.337798 0.45948243 1.3995264 -0.6412449 -1.4801477 -1.4606775 2.140966 -0.43984243 -3.0109599 2.184335 -0.420448 -0.22313419 5.641094 2.3871195 -1.0467541 -1.4496281 -3.7320356 -0.46980157 0.87666434 -1.519235 -0.86970705 -1.3639219 0.14100507 -3.6774468 2.688369 1.2208241 -0.83435476 1.3296281 1.2641165 -0.2787267 2.7635944 3.733551 -0.22675142 3.0554798 0.8499924 2.6017652 2.3372638 -0.52101564 -0.51443917 1.2042445 -1.1809503 0.09985255 1.4664203 -3.4878964 -2.252445 -1.8464823 -1.8819469 -1.1290376 3.9629622 -3.7214823 1.2293841 -2.8471808 -1.7287183 3.1047566 1.2691503 0.12400565 1.4443985 1.0356394 -1.6740538 1.5209036 2.1684923 1.052644 1.7997829 -3.2624319 -2.972825 0.4645958 1.427933 -0.89304703 3.406199 0.97066617 -2.191731 1.3027182 0.78743553 2.4769719 2.8017 -0.94904244 -3.4069588 -0.10897222 2.1633334 -4.2223186 0.40807354 -2.8249748 0.33818203 -0.48895347 -0.8461503 1.5201834 -2.1780543 -1.2261006 -0.5831925 0.9695558 1.9867501 1.6614248 0.45820564 1.099777 2.1641667 3.9781427 4.7263217 -2.8900998 3.718815 0.35877 0.0590477 -1.3255641 -1.3611875 -2.0691195 -2.3477373 1.7057058 2.8096197 -2.52867 0.12224209 -0.42680052 0.120163314 -1.108259 4.0652795 1.4338992 0.8774111 -2.1595018 2.1971002 0.2728827 -0.15568951 -0.24161969 1.3051379 0.3122805	5-nitroimidazole is a C-nitro compound that is imidazole bearing a nitro substituent at position 5. It is a member of imidazoles and a C-nitro compound.
122198286	0.20329423 6.832598 -5.644241 -4.672646 -3.7665453 -10.134842 -6.4450336 3.2783177 1.7465128 4.0949535 7.186511 -9.868508 -1.1547271 10.757571 3.317938 -3.1440222 8.907422 -1.0872841 -16.338524 3.9625435 -2.9175727 -9.623107 -3.50341 -3.2966654 0.9473181 -1.4088044 0.5917284 9.927249 -3.0115404 -6.061183 -1.3951732 -3.1969104 3.4834716 6.460029 4.915508 3.591986 -2.6770246 4.8910365 -0.51001036 0.5590335 -3.670062 1.0642811 0.7546861 -9.402364 0.043053605 -0.69396037 5.762253 -3.1194437 -1.4287142 6.827627 7.690922 -3.3841214 3.4966857 5.620882 -1.2470508 3.3815627 -7.338807 -5.3275733 -5.7316585 -1.3789827 0.6538926 -1.3576801 -4.708844 2.6588128 -5.138746 0.7161101 3.9534445 9.119009 -4.0292974 5.432561 3.4258306 -0.007569638 -5.1602783 -1.9026028 -1.1605743 -6.341885 -6.6845727 9.211927 9.512593 13.11054 -1.3579395 -7.072307 -2.8773744 4.8294344 0.13183455 -3.428828 1.2559173 -2.3456368 7.8956246 -4.9185696 -1.3191928 -2.1093795 -2.2926025 -0.36074793 -3.6542954 4.345498 0.85263175 1.0577996 -6.185042 -0.21732402 2.185531 -10.692727 -12.786662 -1.468012 8.384866 -0.30441195 1.3065382 -4.9648743 -1.7727057 -1.5448432 -4.482501 -1.0998237 -1.3626269 -1.6727648 12.882236 -4.597093 4.7363744 -2.6581326 3.744637 9.3575945 4.1414475 -1.1885217 -7.8737664 -1.8981336 6.643215 -7.94936 7.6813693 4.3296194 -3.680795 3.2052739 7.2173033 1.5478362 -10.204216 1.5027038 14.355681 5.333075 2.149032 -1.7477643 6.9641557 11.322315 -2.9559026 -4.9153028 -4.5038676 5.087265 8.514948 -4.0391283 -3.6556082 4.145688 -7.486842 -0.9515046 8.360649 -1.5406686 -18.53542 1.5523888 -2.636897 0.03673897 10.707822 2.4881139 -1.9914689 -7.43118 -5.2465277 2.1677103 -2.7321525 -4.1219034 6.4716825 -7.7910748 13.860112 5.8126497 -6.931001 -6.144241 -3.368402 3.4142327 7.4697924 -3.2888134 -0.7099577 -2.4206784 4.994858 3.2695022 -2.0527925 2.415274 3.2702048 -2.1247704 -10.461631 -5.178071 1.5554396 -5.544189 -8.0213785 4.9706197 2.1131146 2.1146252 6.514402 4.0683494 0.42758048 0.9690938 -8.345662 0.57366705 7.125381 -3.6431103 -0.6331617 0.39403394 -0.6379488 -11.160179 1.5979222 6.8565226 1.4716574 1.3465154 3.4093485 -1.8469301 7.704743 4.809922 -0.99654067 8.010745 -0.08674162 -2.2623386 5.0256195 0.6057067 0.1569612 4.3989973 -0.55315185 -0.7681618 1.2164993 -8.670161 -3.752375 0.96884614 -6.746315 -3.7955039 4.98329 -6.5928316 0.6913062 -4.4835505 4.4666314 6.9002156 2.0606372 -0.91544694 -2.6314104 0.7810841 -0.9006561 -2.3234527 2.4219208 -4.516343 0.44793227 -5.7628636 -7.461882 0.5509444 -0.7608094 -5.894369 2.699587 3.5466206 -0.6936245 -1.6369375 4.8453794 3.553656 -0.22705069 3.9949093 -1.9295983 2.0840225 4.451508 -7.1132784 5.3089256 -4.8233666 0.16430464 -8.15281 -5.2674737 2.1591055 -6.0611773 1.3709717 1.3867493 3.3205402 2.1477613 2.6416137 4.164113 -2.4979806 1.4332826 13.106008 8.1464205 -2.771567 5.2356167 6.9539776 -0.7362186 -4.289008 -11.612009 -8.682655 -5.4758925 5.3477736 5.2286987 -9.126688 0.21200094 1.6493647 9.419376 1.3538979 1.8854768 -0.43155104 10.009278 -1.6819779 0.13600478 -8.1161375 5.4263806 -0.51485395 4.621422 7.1474986	4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion is a zwtterion obtained by transfer of a proton from the 2-hydroxy to the primary amino group of 4-amino-4-de(dimethylamino)anhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 4-amino-4-de(dimethylamino)anhydrotetracycline.
7567105	5.991696 6.7964983 0.46099135 -1.5517545 -6.615083 -7.6796575 -5.1641684 -2.719588 3.4486065 6.8198357 5.5212827 -3.7892501 -1.5411373 8.441657 1.18916 -0.98270476 13.0238905 -0.30232263 -9.014833 3.8462663 -3.3313508 -11.64443 -8.307734 1.3723688 -6.324973 0.27732408 -0.98547447 9.251111 0.50817156 -3.3375065 0.37286198 -2.1297255 -0.17461923 6.2281947 9.351258 -1.6157081 -0.9739024 5.3819838 -2.157905 0.38992175 -5.202906 2.266576 11.671531 -4.7629685 -0.71826655 -4.0777144 -0.4895548 -1.263356 -4.287775 1.0435055 9.471999 -4.090588 4.5704126 2.4657881 2.0232577 11.008583 -2.7083106 5.4848876 -1.3335962 -0.6069918 9.144432 -6.5824733 -5.9449434 11.858076 -2.5594852 -2.5781715 5.037146 5.8276253 2.1780295 -1.6937072 -3.7891436 1.742582 -7.3541656 -2.355944 3.6763387 -3.688309 -0.7382967 9.931486 3.5063665 6.652664 -2.224481 -3.5650828 -0.33983752 8.68522 2.210993 -6.8512697 3.4973636 -2.1788445 8.730866 -2.599634 4.1699743 -0.57899576 -5.4761925 1.3676671 -5.569483 4.093741 1.8819959 2.667781 -6.099317 -2.3765528 4.026233 -8.638475 -8.732009 0.5379023 7.412201 4.7753305 -2.1926258 -7.3915796 -3.3028843 6.875064 -5.5891075 3.5013475 4.205618 -0.2718423 9.704276 -3.6717968 -1.4604722 -4.8628297 7.7967386 5.161395 2.2003667 0.2876186 -5.9215617 -2.8595128 8.662271 -9.922957 8.685486 2.6304066 -2.169896 7.2530055 -0.21573053 1.1537273 -8.748933 2.375597 13.318771 5.0038557 4.6273046 3.127588 8.193638 6.215717 -1.370484 -2.4064863 1.5283172 4.1423616 3.769692 -5.12168 -6.2687707 4.3145275 -3.367901 -2.9601593 -2.8240864 -0.68077797 -7.944698 2.586712 3.6990447 0.2986982 5.63173 3.961013 3.4708002 -3.5399003 -4.4275317 2.5457616 -2.8797243 -3.4885812 -7.0143504 -1.2844065 13.087679 2.7631423 -8.036616 -5.1352997 -1.0896682 6.4761887 2.2386646 -1.7559304 -1.5365465 -3.125521 0.5599311 3.9508827 -0.13449308 5.180217 -3.4823568 3.723378 -8.639084 -1.9816862 4.0484715 -1.8119636 -8.865439 3.6624174 4.365521 1.2068671 8.424041 4.2150307 2.2851057 -3.61616 1.1654009 0.5479436 11.018079 -0.77636665 1.6837609 3.769711 0.8851583 -1.147627 3.5369048 9.986993 2.9485881 1.2968895 6.9129357 -2.1222262 4.7913103 5.581653 0.5928987 0.57351303 -3.576237 -8.413721 4.1990867 0.9164405 -2.037423 -3.0437481 1.8557292 2.940923 4.673865 -6.941942 -2.6166198 0.34642482 -2.3151472 -8.831878 -1.546559 -0.5491245 1.6862489 4.21956 1.7236542 2.8609402 4.4470234 -2.749542 1.3214695 3.2744043 3.2214196 -0.63102615 -3.6468897 -9.100065 -2.4484956 -2.3464022 -8.637422 2.0218575 -4.113463 -5.9495945 -1.2995263 3.4973426 -4.9004736 -6.942073 3.8533819 2.857658 -4.3562384 2.8401144 2.6086276 8.091951 5.6016088 -4.189293 2.2561305 -0.40957013 -7.572329 -1.5615325 -2.7953691 0.24738073 -5.074733 -5.9598484 2.4046204 -1.5177909 3.6806564 -3.0386887 1.2102576 0.056988433 -2.4870033 10.449098 5.727935 -0.054279 0.28182507 5.3607492 -4.2216797 -4.019606 -11.249215 -3.9711924 -3.9701777 2.2366486 0.5348074 -4.929134 -10.601633 0.1155286 7.3852854 2.7256567 5.621908 -2.1072297 14.186553 4.1329064 -3.4172785 -11.812397 4.241394 -4.937687 3.9162035 7.358298	Gibberellin A3(1-) is a gibberellin carboxylic acid anion obtained by deprotonation of the carboxy group of gibberellin A3. It has a role as a plant metabolite. It is a conjugate base of a gibberellin A3.
57397680	-5.7794356 10.491142 2.6641464 -3.1797225 0.8829091 -30.634735 -2.3723135 1.4584746 15.5656 3.9248285 6.0870104 -14.258681 -13.616454 23.546152 14.251755 -0.9825448 13.214964 -10.305932 -41.362366 17.945808 -11.385604 -24.276154 -11.329636 -10.542989 -8.864795 2.482769 -0.1984582 14.080619 0.10522115 -8.215812 2.5538738 -0.8277671 8.088634 12.968887 22.252571 3.0499551 -5.4003515 13.259686 3.2602417 -3.082744 -14.176197 5.1296206 -4.847429 -7.2088966 1.297855 -2.3684936 6.899257 2.4664257 3.4918299 31.794912 13.126252 -3.4372814 13.367608 3.2139542 16.097902 4.2693987 -11.779077 6.6712236 -6.928763 -2.0875163 0.65715414 -10.418735 -2.3536117 6.8751626 -7.1022468 -1.4315892 5.009177 7.9751124 -3.2324378 -4.6578803 4.1222944 2.416174 -12.260258 7.020406 -2.0005307 -12.920933 -25.813194 24.80482 7.3766255 10.888033 -9.577582 -12.520404 -4.809107 2.9405968 7.1595793 -3.0780914 8.627819 -0.94676167 17.632782 -9.664529 -3.7427914 -8.613263 -1.8189884 1.820145 1.17153 -4.652171 10.758388 4.5151653 -2.8622432 -3.6132812 10.594395 -10.51423 -21.744831 -1.2961435 18.155695 7.843326 -1.0390807 -2.9833453 3.824781 2.2895858 -13.520871 6.344277 2.9042354 -2.6358066 24.434517 -15.992553 -3.8996344 3.3610342 15.468417 15.551924 15.749 4.4812975 -18.149225 -7.5778127 14.051772 -29.26049 23.019976 13.029173 -22.373014 10.090365 1.024192 5.046009 -21.232908 17.375885 35.871075 12.565302 4.1458354 -9.267154 18.869658 24.244644 -13.282894 -2.7946322 1.5470054 9.194434 34.214474 -12.350718 -10.483952 17.27969 -20.191374 2.6093822 19.681963 0.96212894 -24.883001 6.9445806 -6.5641847 9.635046 26.455202 10.61494 20.180681 -14.745907 -21.596722 3.651202 -9.7322445 -4.2586193 16.660936 -4.9403996 42.601227 13.302109 -12.430226 -4.934329 9.919149 15.965121 14.276966 -5.19326 -1.9215655 0.8155023 15.537381 12.546297 -6.869199 3.1623256 -9.738779 -0.34726268 -21.325935 -4.318257 4.105774 -8.250199 -2.5247502 -4.7370563 1.9936337 -0.54775774 12.810745 4.974021 3.993398 9.113956 -5.8306866 6.037201 5.1788936 -1.2072902 -0.4421345 -0.8233548 3.5167007 -9.44746 8.867406 17.840042 4.058971 -0.9799338 -6.7577214 -0.9802669 3.7026412 10.0348835 -0.6118323 2.9043872 -9.584087 -4.473034 -2.0066023 10.348322 -1.89641 6.280054 2.3676226 -11.886076 -0.90776813 -11.410939 -4.831946 7.2726316 -9.588857 -13.724978 -2.0479028 -0.7626542 9.594021 -2.5046356 4.8348436 11.808279 7.1875806 -0.25171542 -9.331205 -1.0533805 10.535672 0.29663688 -15.767822 -9.741426 -3.9981494 -9.701044 -7.7849646 -1.3810188 12.7842045 1.7178565 6.075962 -8.64052 -4.7674904 -2.5304775 4.7370863 10.059508 -3.922355 8.381973 4.2231956 10.042414 3.1032572 -23.206936 -4.7234054 -0.9810787 -10.642247 -10.177059 -2.8666966 4.5917068 -6.539864 -3.5219765 7.3362 4.5343823 11.070643 4.6067414 6.348705 -4.0230813 -0.39380458 12.565624 26.4714 14.327427 3.5080557 -2.389581 9.980606 4.9855795 -8.812479 -12.222612 -3.200433 7.190552 15.68118 -15.036014 -4.316592 -6.2534475 22.188183 7.1344724 2.74684 -5.5902157 26.965061 -4.1698346 6.6048794 -19.845463 0.51374453 -7.6971617 10.255106 7.466179	Quercetin 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl]-7-O-alpha-L-rhamnopyranoside is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. It has been isolated from Vicia faba and Lotus edulis. It has a role as a plant metabolite. It is a quercetin O-glycoside, an alpha-L-rhamnoside, a beta-D-galactoside and a trihydroxyflavone.
25053702	0.0372784 0.6702113 -2.1844368 -1.9069613 -2.939821 -2.9661255 -6.268229 0.41514277 1.24076 6.000938 8.688304 -8.297798 0.39340526 15.307003 8.485012 -2.018439 9.607408 -0.5423733 -12.440654 4.7115183 -2.763748 -10.233696 -2.3101747 -1.2341847 -3.336773 1.9321287 -1.8780578 13.898659 -1.3061028 -5.3936806 3.2269542 -2.0595148 1.9799757 6.585609 5.7056317 2.4639463 -0.24208838 4.703755 -1.5617085 -3.8662739 -0.6927419 3.7404408 6.0792007 -9.842493 1.9050369 -6.656301 4.72697 -5.473831 2.5402243 6.424331 6.249496 -6.151845 6.630619 3.2279797 0.31858432 6.6103616 -3.9046082 0.48498964 -3.4199882 -1.8713648 4.4649973 -6.1758614 -4.375118 8.49016 -0.44544715 -6.2132416 2.444525 4.123712 0.77155834 1.5660555 -1.9318734 -1.9629532 -5.5537505 0.0008690059 1.7296969 -3.5669127 -2.7303514 10.893015 7.220545 7.7620177 -1.2321299 -2.886478 -0.16298306 4.2405367 2.683899 -4.021642 0.19867685 -7.21796 12.625478 -3.7215376 -0.40917826 -1.6737231 1.324821 -1.5397229 3.1222496 5.678453 1.4980061 3.430482 -3.3134484 -2.3814068 -0.11196925 -11.657863 -7.1964307 -1.5302653 4.3272786 5.5879393 0.03007739 -10.425467 0.8097162 3.8286397 -6.243018 1.4564625 -3.9182787 -1.5296184 7.5255084 -2.6863341 2.2576058 -3.3538048 3.1307173 7.550304 5.1073775 1.3242247 -1.6965253 -0.17987902 8.830853 -12.426193 8.963495 1.7918712 -5.0905128 7.9587307 3.544416 0.874434 -10.0322485 2.1480963 10.636549 5.914161 0.9712725 2.4267924 6.9123526 10.008033 -5.681626 -1.7480848 -3.5718622 3.102116 5.293299 -10.024163 -4.5845556 1.3215833 -7.1652765 0.97889316 0.760697 -3.475576 -13.843947 3.8644655 -0.69488573 1.3435075 5.7191553 3.6264524 4.95923 -7.3104496 -5.3071413 1.6700239 -2.4398868 -4.597466 3.6214626 -0.771558 8.494212 7.232098 -6.8759494 -4.0133834 2.7864661 6.7361107 1.8957735 -0.59935963 0.38282993 -3.6696281 0.7819776 5.208437 -4.485032 0.9648957 1.7812692 2.343709 -7.5048 -4.3067803 6.079516 -2.4755151 -10.293815 6.1924815 1.115036 3.88693 3.909748 1.6731203 0.8064275 -2.1151679 0.14790401 -1.8425453 5.5337152 -3.8960214 1.9697175 1.5286756 2.2961369 -4.139104 4.513116 7.194566 -1.2303337 1.0330392 1.5811675 -1.846844 3.6464648 4.145731 -3.3838425 4.8499794 -1.4241214 -7.1840262 3.726607 -0.7216217 -1.2341673 3.321552 0.6726086 -0.98551697 6.4622874 -7.1828713 -5.505365 0.14687973 -4.2891316 -4.6038094 4.1644526 -0.8671743 3.0544198 -0.59897935 3.1279418 7.3825827 3.0330937 -7.19226 0.6582087 2.362697 1.1726818 -0.4537721 -1.6731521 -8.363655 -1.2862556 -0.8184706 -5.1899424 0.74701095 -2.853914 -2.0582616 2.5211384 1.6545999 -3.9779603 -3.0694425 -0.14509767 4.9931216 3.5331914 1.0086485 -1.0585995 2.4019651 4.069312 -4.9969645 1.6213974 -4.735791 -5.491973 -3.1064713 -6.644505 2.8418548 -5.6016717 -1.4377904 -0.7162507 -0.84386635 0.88137937 1.6627812 2.6935296 -3.8187351 -1.0178925 9.346015 7.321405 -5.104501 2.803366 7.6057734 1.9523559 -2.960511 -12.1525755 -4.208124 -7.0699205 6.4197583 5.9857125 -5.2301354 -2.8187933 1.2736294 8.264003 2.3916407 2.3650768 1.5247098 11.472349 -0.51744664 -1.3226763 -9.021388 2.861489 -2.173914 1.5885044 7.4751086	Metachromin T is a sesquiterpenoid that is 6,8-dimethoxy-2,2-dimethyl-2H-chromen-5-ol in which the hydrogen of one of the methyl groups at position 2 is replaced by a [(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]methyl group. It is isolated from an Okinawan sponge Spongia sp.SS-1037 and shows moderate cytotoxicity against L1210 murine leukemia and KB human epidermoid carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpenoid, a member of chromenes, a member of phenols and an aromatic ether.
4058	2.9944084 5.0912957 -0.20807907 -3.4728062 -1.3825521 -3.6486251 -6.8625145 0.87140447 -3.4371974 2.9124322 5.6069098 -3.811517 0.1572642 5.494392 0.54611295 -1.206085 5.849554 0.96172506 -3.662176 3.8612468 -2.8026125 1.0644289 -3.5619059 -3.306285 -1.8789465 -2.2059186 -1.282841 6.644891 -2.4809937 -4.3921986 0.0084582195 -0.99551237 -0.851087 2.6464436 2.3573875 0.24368855 2.1633189 3.3401449 -0.63025975 -0.17634399 -3.578222 2.3964722 5.165207 -2.872433 -1.863178 -1.532302 2.786517 -2.335433 -1.652286 0.7469037 5.2746835 -1.6208715 -0.020776093 0.6949389 -3.0036373 1.1878465 -1.6798006 -0.57321936 -4.3598795 -0.037242472 2.778405 -2.285922 -1.7559596 6.8992047 -0.40030372 1.7570244 -1.9680108 -0.81340104 0.8558772 2.3727925 -2.6875668 0.3133224 -2.3445308 -0.08964913 0.82745045 -1.099457 -0.46214956 8.061353 3.0778167 5.2070737 -0.5542837 -2.413468 0.020700589 4.130434 -0.094771035 -3.576415 2.037743 -1.9399391 9.004688 -2.7325 0.9059928 -3.1811154 -2.2281797 1.997649 -1.4243456 4.288332 -2.5334363 0.2018658 -4.0537243 0.8433768 -1.5146296 -4.223375 -3.328244 -0.6452427 0.034024112 2.4915597 0.46312594 -5.990925 -1.9274944 4.4712725 -0.5838419 -1.560475 -2.7119837 -1.5633928 6.513264 -2.8793974 0.5857063 1.0359906 2.2426443 3.438999 -0.14788955 0.23793092 -3.370765 0.2620358 6.7794385 -6.634749 4.5042343 4.4462113 3.1401622 3.3731031 2.6853473 0.1377918 -8.242317 4.353428 5.2848725 3.382641 -0.19820282 -0.8609891 2.538058 3.0889413 -2.501901 1.2154287 0.87180805 2.1359744 5.5409307 -4.233862 -3.5526443 3.3513563 -2.1642284 2.1149807 2.4542274 -2.7104077 -5.931239 1.7329667 -0.5523192 -0.23462667 0.8229499 2.5046353 4.626559 -4.105588 -2.9813588 -1.2454607 -6.190525 -2.4570098 -1.4208791 -1.9848369 9.427858 3.456224 -4.2473884 -1.6523693 0.8188835 1.3111664 3.2323236 0.6890921 0.9993373 -2.1459825 2.9266121 2.615061 -5.9721103 -0.09504935 3.553302 1.492981 -4.999336 0.37952593 4.1794615 0.41518968 -4.2467875 3.4924817 -2.3663814 1.3516607 6.081804 -0.32606333 1.5577303 -3.6613827 -1.5200953 -1.4073747 4.223624 -0.22428282 0.25941038 2.1318789 1.6859249 -2.9337382 0.5049938 2.6405518 2.266445 2.488157 3.7732213 -1.2960707 2.4026973 4.759071 -0.47461763 1.0470649 -0.08414194 -0.4312169 4.206248 1.2110865 -1.0574069 -2.4607613 -0.023020387 1.5522724 4.012574 -5.191873 -4.328342 -3.5473707 -5.629793 -1.6334774 1.224386 -0.78104705 0.76499027 0.52698237 1.4899755 3.1022465 2.7767422 -2.485686 0.53405344 2.2884977 -1.1549084 0.34578362 -1.095433 -3.1986957 -0.3926197 -3.2722263 -3.9447556 0.8405489 -4.2064137 -3.2980204 1.4479654 1.8159511 -4.747132 0.39189532 2.9635653 4.1057897 3.5502648 -2.7982826 -2.1410003 1.8294215 2.3564928 -2.8445225 1.3092884 -5.1991396 -2.6000571 -0.20156586 -5.5556645 0.72890794 -3.2626204 -2.7743955 -2.8515565 -0.16439062 2.2538314 2.2743762 1.179204 -2.3549578 0.6100056 7.3123446 7.431029 -2.7263494 -1.5233034 2.019676 -3.1447759 -2.5243053 -7.5421133 -3.9073863 -5.298069 4.291699 1.5389841 -1.6099552 1.6617882 -1.6347941 3.0338967 0.14032626 3.0824747 0.17696336 7.940445 -1.0106564 0.9973432 -5.646333 0.15728995 -0.6294974 -0.06678492 4.676422	Pethidine is a piperidinecarboxylate ester that is piperidine which is substituted by a methyl group at position 1 and by phenyl and ethoxycarbonyl groups at position 4. It is an analgesic which is used for the treatment of moderate to severe pain, including postoperative pain and labour pain. It has a role as an opioid analgesic, a kappa-opioid receptor agonist, a mu-opioid receptor agonist and an antispasmodic drug. It is an ethyl ester, a piperidinecarboxylate ester and a tertiary amino compound. It is a conjugate base of a pethidine(1+).
9189	-1.798861 4.380249 -1.77158 -1.8748199 1.9792929 -5.1465125 -6.899981 3.2094753 -3.9070427 2.3849354 4.0297637 -3.3808463 0.33362383 5.777354 4.0003347 -2.0733309 1.5809433 1.1074507 -6.5418324 2.6038225 -4.2218895 0.54527724 0.43320838 -3.7868488 0.8825563 -1.0477829 -1.8145475 4.393669 -1.4029373 -3.064128 -1.7936699 -0.8276052 2.6349754 0.8551282 -1.0236068 2.497168 2.7488394 1.5528516 0.78448874 -0.23421934 -2.1455836 2.6856253 1.7243075 -2.2852802 -1.768875 -1.5840172 6.682601 -2.787725 -0.61617506 0.903111 4.1511054 -0.16399069 2.3189545 2.1675496 -3.0460415 -1.7258809 -2.730258 -4.502023 -4.8557754 -0.19750665 -0.9175797 1.2864846 -0.5162293 0.53556144 -1.6426331 1.7571973 -2.5587378 -0.11712612 -1.5111771 2.0136592 -1.2269927 2.4015932 -0.9873719 0.28528935 -1.3319008 -0.07568301 -2.4876351 4.456656 3.6163738 5.5931764 2.7449334 -1.8669248 1.8101159 -0.24632281 -3.269309 0.33857822 2.0398016 -2.7381341 4.36169 -1.0671039 -1.4292693 -6.385328 -0.56256187 0.64739746 0.96590215 0.80765015 -1.3423651 0.29066446 -5.8843493 -0.17617345 -4.1619897 -2.1184115 -2.5394273 -1.722519 2.9504972 0.002557233 1.3961706 -4.1786833 1.6064293 -0.01676473 -1.3461597 -3.667905 -3.8359716 -2.1439278 5.8623548 -3.3635502 3.6242583 1.409564 1.39533 4.312203 1.0487578 -1.1207074 -5.4037704 -0.53280085 7.547207 -4.482528 2.7110164 3.9628592 1.510148 -0.16486579 3.991961 1.0560944 -5.371999 0.5288512 4.8519273 3.1302314 -2.9647176 -6.262452 -1.2945033 4.4214306 -1.6340957 -0.25713527 -0.0053138025 4.2161694 7.149549 -3.5715292 -0.31512165 0.21946064 -5.457482 1.2407103 8.478629 -4.2185597 -9.668207 1.4348408 -1.538189 -0.43576556 1.2680637 -0.74480045 0.4376878 -7.0522118 0.65624666 -0.7156024 -3.714057 -2.243934 3.8079128 -2.6637564 6.9574037 2.111744 -1.6777914 -3.0153008 -1.4291785 -3.189435 5.435188 -0.9335606 3.807703 -3.5036085 1.9427146 -2.080175 -4.2215652 -0.28313026 7.014745 -0.43949708 -2.879625 -1.2791469 3.81231 0.04040797 -6.2114506 2.416192 -3.3578346 -0.52696985 7.8898125 -3.1135604 -1.4349687 -2.7478943 -4.5796423 -2.564319 2.1290908 -0.5180424 -1.8080095 -1.570113 2.5892267 -7.9841766 1.3881278 1.8627601 0.15164845 2.4356017 0.94482064 -1.6439592 6.541129 2.8875217 -0.56016964 6.4980555 1.5099297 3.3824787 4.30518 2.0963197 -2.0739367 2.8786283 -1.6738093 -2.6168878 2.0974083 -8.610473 -4.6463175 -4.6968594 -5.669722 0.5896889 6.040641 -2.1860256 1.2471222 -3.2771006 0.69140387 7.2740307 2.3929093 -1.5827966 -2.2185948 0.25011337 -2.2971861 0.4262252 2.2799013 -0.7664087 0.60424304 -4.748659 -2.9344914 -0.15540922 -0.6447279 -1.3688583 3.1802158 0.25889516 -4.1548624 1.9214969 1.6518983 4.1345487 4.2418885 -2.2236063 -3.763954 0.81467414 2.6336858 -3.4053676 0.4627109 -5.807129 -1.4395123 -1.5087547 -5.559976 4.037649 -5.1130605 -1.0288298 -3.8356717 0.44871435 0.2698364 4.458579 2.5028965 -1.3848746 1.603672 6.583782 8.65206 -4.015 3.1958778 4.2652884 -0.15005445 -1.0441952 -4.241023 -6.844552 -3.4349592 5.6848507 2.115226 -2.5295627 4.5534434 -1.3533947 2.594077 -1.3837485 1.4467047 2.0807927 3.9748106 -2.1954355 1.6761663 -2.0106003 0.82407373 0.94025815 -0.2030021 2.5886507	Phenanthridine is an azaarene that is the 9-aza derivative of phenanthrene. The parent of the class of phenanthridines. It is a mancude organic heterotricyclic parent, a polycyclic heteroarene, a member of phenanthridines and an azaarene.
86290075	-0.2954597 2.98964 -0.58122194 -0.87283397 -2.6232157 -6.1440325 -0.7827963 0.33817816 2.0509212 1.2455457 0.3061334 -2.3171408 -2.2335286 2.4698336 0.12608662 1.2413287 1.6550143 -1.2246951 -7.997865 3.8914745 -2.789902 -5.5652 -3.2780805 -2.7649055 -3.3110394 0.83766836 0.27560002 3.1006987 0.2838283 -1.741503 1.9045364 -1.7187498 1.7300813 4.300522 5.2452397 1.3652625 -1.4422354 2.6297653 -1.190621 1.2791924 -5.1233397 1.9238188 0.36378914 0.6136207 -1.9474819 -0.4608026 1.094735 1.9867202 -2.2696714 6.1614428 2.8206787 -0.97855645 2.0086193 1.0820913 3.176123 1.2334474 -0.1976729 3.8629687 -0.60719025 -0.6692883 1.1931574 -3.9465725 0.8494327 3.970332 -2.3392897 -1.0543215 3.3160503 2.0290072 0.22024748 -2.4602053 0.5446707 2.6087835 -2.495158 0.41057876 0.7042833 -2.3687491 -4.445518 3.6436567 0.75968474 1.1651622 -3.6280904 -3.3497767 -0.556963 1.42324 1.6300595 -2.8376348 1.5029527 0.5520357 3.7196913 -0.9861342 -0.19058925 -1.8103539 -0.2977292 1.2232153 -1.6604791 1.1759839 1.6279027 -0.608452 -1.279205 -1.8070762 2.9446042 -1.3009847 -4.3743763 -2.3076603 4.2444754 0.56646335 -2.2087235 1.550606 -0.40558198 1.2826316 -1.6580216 -0.6303623 0.51030034 -0.5936423 5.135539 -3.1200929 -1.9043431 2.4715374 3.7799196 2.2913542 1.3331119 1.1993393 -4.027575 -2.0102758 1.8442557 -4.9909115 4.3644204 4.73523 -4.8487916 1.4611311 0.059032604 1.9309086 -5.2255807 3.023178 6.9566574 0.60553044 1.8125441 -0.423559 5.9733057 3.386395 -0.98465973 0.13168657 0.3887399 2.3090339 5.568673 -3.3487709 -2.6924329 4.716366 -2.9197292 0.43974474 1.4684639 0.6000944 -3.6538382 1.2996792 1.043736 1.7457364 7.108814 2.8575876 4.746827 -2.3784113 -5.921053 -0.36718282 -1.855088 -1.0784491 0.2037089 -1.6872407 8.575625 2.4813714 -2.7033522 -1.0365901 1.366596 3.5322316 2.6660964 -0.9432704 -1.4607564 0.5203555 5.1863356 4.690583 -2.2323368 -0.47970498 -1.9788495 -1.4413819 -5.5924406 1.2757993 1.3524282 0.0971106 1.8426701 -2.5348067 1.7584457 0.26474154 3.092876 2.2811983 1.9850568 0.48303932 -0.10948766 2.9090142 2.4273834 1.2696834 0.75637907 -0.35835847 -0.7616596 1.1308665 1.987775 4.423072 1.6225795 -0.22427091 0.9942344 -0.8683627 0.7705671 1.9753515 2.6571193 -0.6976237 -1.8086165 -0.5734236 0.4660151 2.4975061 -0.63809633 -0.91561204 1.7190866 -1.9963214 0.2703701 -0.5913044 -1.6561556 3.8995597 -2.9594238 -2.3618388 -2.9063306 2.2455187 -0.8343138 0.5287664 0.88280314 0.7728498 -0.07690962 1.5569868 0.33407488 -0.4556017 2.479168 0.9029614 -3.698461 -2.4554107 -1.7286406 -1.0437309 -1.8001828 0.81738865 3.6308036 -0.6583283 0.17763382 -0.91928136 -2.114677 -1.3135909 3.5089116 1.408924 -2.4489932 3.0545053 0.7430767 1.8549384 2.01448 -4.2284474 -1.5945566 1.2841818 -2.1972725 -2.3349106 0.2767245 0.033801544 -0.6866349 -1.292304 3.0271368 -0.0023577213 3.2780788 -0.44373393 0.61495006 0.16768953 -0.35872772 0.59784704 5.3219438 4.286615 -0.03291427 -2.5631917 -0.14052418 1.4017558 -0.95624685 -0.78812814 1.6419864 1.10933 2.869789 -3.336068 -3.0182414 -1.1514462 3.6953132 1.2605705 2.324524 -3.7709446 6.525626 -2.4111273 -0.21823034 -5.9630675 -0.62472236 -2.2338598 2.9162753 2.1642313	3,6-anhydro-L-galactonic acid is an anhydrohexose obtained by formation of a ring across the 3 and 6 positions of L-galactonic acid It has a role as a marine metabolite. It is an anhydrohexose and a carbohydrate acid. It derives from a L-galactonic acid.
70678719	5.7436504 25.714554 9.460932 -15.794676 6.2124753 -42.345253 -0.5932325 14.007294 6.049412 11.195084 12.465712 -27.52141 -12.658346 6.7705317 1.9673867 -9.814644 1.4724383 0.2791963 -53.21958 15.463903 -26.078737 -31.30115 -14.119264 -33.534523 -22.515162 23.201805 5.81859 24.049623 -9.932332 -19.818132 3.8223207 -11.394271 1.4921792 25.67598 39.703487 12.430143 -14.361512 40.958904 -5.5051174 16.70539 -24.158892 -15.518989 -7.0587306 -6.481934 -27.6865 2.164284 -4.742633 14.985162 -5.1694674 38.523735 29.580248 4.989682 25.34636 11.919435 35.01732 -15.366419 0.20011044 10.323396 -7.618025 -10.197025 4.44309 -35.105824 8.801292 34.508358 4.3154387 1.8824973 5.2212224 2.7469163 2.8587117 -14.80859 0.5061965 4.2308936 -24.194134 19.52762 -3.7736335 -4.1806393 -25.34726 25.373255 2.2801566 7.1626916 -25.66273 -17.789682 -5.104276 16.32624 8.836816 -5.068545 25.283943 12.720771 36.1237 -14.541987 3.731223 8.1175375 10.092283 -0.37751544 -0.6711976 -3.4072595 18.664011 3.0078197 12.374643 12.509062 26.345459 13.452461 -29.611174 -4.497781 -4.0973945 10.263245 1.9691619 9.346058 11.1208725 24.802296 -23.34439 15.265509 -11.111313 -3.8386002 25.279804 -13.8296585 -9.181581 13.560665 29.232021 29.168423 38.403694 11.480478 -38.490883 -5.150472 14.3528185 -53.908154 36.60424 37.024048 -14.675991 25.006212 24.986216 -5.792903 -24.242668 27.667723 45.763416 -1.1691755 19.411335 -1.4828101 47.65587 13.892265 -21.958504 1.3877287 5.849828 15.062587 53.840324 -39.06719 -18.13802 43.823494 -33.189648 5.9440255 23.052122 6.2140126 -29.99911 9.356852 -9.9955225 16.502575 39.23639 35.56257 53.27587 -8.226168 -41.107838 8.396984 -25.698547 -15.832583 23.162022 -2.3097699 51.811256 24.696957 -25.169804 13.45989 20.257103 38.08233 7.9531913 -3.736828 -8.891694 -0.4794674 45.654892 27.873783 -26.601871 -29.87916 -12.5471115 5.6385975 -24.216183 2.918108 16.516232 2.9479232 5.1478453 -10.663505 16.3096 16.782625 14.200495 36.454624 -1.9597197 3.9394505 -1.5822232 13.36394 3.954795 15.495146 7.336899 2.9452882 -14.534447 -4.6084123 16.551285 23.995016 14.48602 -13.065738 -2.0708206 3.555246 5.9122095 16.156357 -1.5175998 -5.790563 -1.3403982 -18.159393 -9.925831 9.77408 -19.308586 1.1093695 28.78537 -17.069134 -11.715589 4.846304 -9.052463 20.906235 -40.402206 -13.353688 -23.185022 2.1506217 -7.4200125 20.476784 1.1886103 9.506175 -9.530055 -4.235848 -0.32350048 -1.110784 39.60623 -0.8838251 -22.972628 -4.2764754 -6.2193522 -9.457939 5.406934 -8.77593 25.177357 10.446752 3.6097248 -15.36723 -9.215041 11.041982 16.238276 2.3992858 -8.959263 16.360853 11.733172 8.5465355 9.441532 -36.42047 -21.604734 0.72520196 -4.853593 -16.628874 3.1113904 -10.163758 17.578606 -4.3702097 11.537924 -7.912837 28.192123 -10.565493 -8.511905 -4.618676 2.6479223 -0.012754343 26.144962 42.79945 -10.865861 -24.00774 24.127796 0.67813885 -2.521903 -11.710078 -8.372687 -4.9186215 33.95931 -4.477051 -4.0944996 -9.773005 25.269537 14.1853485 21.405087 -2.9981346 36.33141 -6.552581 10.986162 -34.46454 3.954224 -4.356481 21.765276 16.437475	Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0).
999	-0.9699612 2.7354155 -0.7641316 -1.7626426 0.42608255 -3.7002883 -2.4140394 1.9523771 -2.921626 1.4463655 1.2050827 -2.2833593 0.4481531 1.7262348 1.3577232 -1.6969154 1.1609164 0.24900576 -3.2322214 1.9063646 -2.4257166 -0.7236949 -0.10712366 -3.6202152 0.69477004 -0.34375766 -0.2859851 2.5518079 -1.1324447 -2.8387794 -1.8577466 -1.143723 1.3936809 1.0437241 -0.7291246 2.796535 1.4277327 1.7813789 0.013483325 2.0067863 -2.5841975 1.391672 1.9892008 -1.3315942 -2.9795446 -1.0866879 2.8522472 -1.0588816 -1.0264426 1.4445081 3.0068083 0.8562753 1.5891656 2.1755579 -1.1782409 -0.5444111 -0.72085655 -2.6403496 -1.899894 0.008111417 0.050642103 -0.90342844 0.14046834 1.6071823 -1.0155982 1.6303649 -0.98044604 -0.2842961 -0.17772444 1.1420395 0.010169625 2.1671133 -1.4234679 0.5707693 -0.55174947 -1.0157557 -1.2923983 1.9120927 1.0456952 2.7425363 1.1527835 -2.037666 0.7939536 0.61611444 -0.8469712 -0.98384565 0.6146632 -0.53221965 2.2820585 -0.6041073 -0.35121638 -2.1441848 0.17333259 0.99606216 0.431619 0.43698776 -0.7240643 -0.38276613 -3.4469066 -0.8402624 -1.1242559 -1.3147593 -2.3373957 -2.100644 0.8722597 0.5046288 -0.041095033 -1.9014102 0.87475014 0.74736786 -0.64178365 -2.1821637 -3.092888 -1.6389669 1.555254 -1.8010286 2.979127 1.2568667 -0.10965943 2.310202 0.22570536 -0.1111671 -2.607522 -0.69078445 3.1555974 -2.967122 1.3383629 2.9689507 0.7894056 -0.24967168 3.1750884 0.3770791 -2.9765892 1.1009219 2.2137742 1.2754192 -1.3788228 -2.1682897 2.0049984 1.239729 -1.2499869 0.4808185 -0.17189339 2.3606212 5.4031363 -3.9676886 -0.8474366 0.7080023 -2.6956248 1.6618391 4.568402 -3.3679245 -5.496833 0.7084344 -0.8781631 0.4353162 2.0385993 0.49972677 1.9871786 -3.2424233 -2.2547414 -0.25827256 -1.7079225 -1.6481056 1.6042187 -1.5169753 5.8929663 1.4555149 -1.3941863 -0.80993164 -0.054626547 -0.4497003 3.6000836 0.3312961 1.6161169 -1.7392111 3.374641 0.34336528 -3.6140742 -1.3503295 4.7225776 -0.5940913 -3.0016863 0.10877705 2.796053 1.2823088 -3.6801126 1.0665375 -1.180942 0.43232524 4.3057475 -0.47687197 0.24888523 -1.9393957 -2.4941669 -0.3778425 2.1338725 1.2617679 0.15853888 -0.842159 -1.5754962 -3.8915691 0.46275714 1.8359203 -0.29713014 -0.17867143 1.308583 -0.75765574 2.8124917 2.106566 0.01649493 3.2553713 1.0100596 -0.25563353 3.2436085 -0.18105412 -3.220359 -0.0894129 1.1018939 -1.7526405 0.57890934 -2.3686087 -3.026147 0.1937086 -4.1711802 0.8601664 2.454641 0.42199647 -1.0670334 -1.1035968 1.0253674 3.5871305 0.27543208 -0.70881116 -1.0742282 -0.0014813002 -0.4642167 -0.13122576 -0.316988 -0.3792765 0.02654336 -1.5629516 -1.6466097 0.67279154 -0.20059136 -2.6079633 1.082659 -0.3386884 -2.886953 0.7303519 1.8498827 2.7692528 0.14001837 -0.9877902 -1.7316514 -0.09591533 2.779278 -1.8394507 -0.26254845 -3.1897914 -0.45860696 -2.1339867 -2.4689448 0.9137877 -2.9641097 -0.8102633 -0.5620215 -0.21471 0.44508573 1.4747534 0.0312348 -0.09956605 1.7490289 4.219323 4.200592 -1.5794913 0.33681166 1.989885 -1.3281841 -0.7179469 -3.5363765 -2.837479 -1.539017 2.3078184 1.8299317 -1.2411397 2.8347876 -0.17076997 2.798825 -0.64632183 2.9007018 -0.1912105 2.7314687 -1.3037922 0.4636922 -2.2196646 0.94208485 0.112910114 1.3195362 2.662486	Phenylacetic acid is a monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. It has a role as a toxin, a human metabolite, an Escherichia coli metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite, an EC 6.4.1.1 (pyruvate carboxylase) inhibitor, an Aspergillus metabolite, a plant growth retardant, an allergen and an auxin. It is a monocarboxylic acid, a member of benzenes and a member of phenylacetic acids. It derives from an acetic acid. It is a conjugate acid of a phenylacetate.
70679119	0.3092529 2.6718512 -0.018292077 -3.4170191 -0.72513056 -4.191343 -1.4769008 1.817897 -3.4573517 1.5708232 2.4550085 -6.814808 0.1314759 0.23374295 -0.8841403 -1.8729255 -0.6069409 -0.13375206 -5.832642 1.5709784 -4.3536234 -3.521023 -0.01164946 -5.9034634 -1.8057799 2.4405036 0.86398757 4.546182 -2.671683 -4.2316275 0.44730052 -3.1015422 -1.5156815 4.4706793 3.6648412 3.5008433 -2.4629815 5.372261 -1.4623486 4.172828 -1.9789689 -2.2474365 -0.9385885 -1.6790656 -5.3386183 -0.2861457 -0.43505308 1.699149 -0.058358118 4.946903 3.4853203 1.8680876 2.0097387 3.3960593 2.0782657 -1.5935029 2.2850428 0.09527093 -0.3110419 -2.4656732 -0.596876 -6.241571 2.9485626 6.6972704 0.68914473 0.5997478 1.9774027 0.3312025 0.51049393 -0.5142455 0.35545236 1.4502962 -3.766112 1.353744 -1.3555212 -0.24208874 -1.6162422 2.8565617 0.8279664 1.60085 -3.456202 -1.2737191 -0.38079125 4.306733 2.140883 -2.7251143 1.4838308 1.5556737 6.374863 -1.846166 0.1955339 1.1624223 1.1613297 0.33510238 0.7975401 2.5500202 -0.2064645 0.6620967 0.43405682 1.655086 2.3083 1.0647904 -2.7960067 -2.0627084 -2.4928162 0.74678314 -1.74405 1.9728818 -0.33604154 4.0022936 -2.615392 -0.46098915 -5.0756783 -1.0484747 0.4772357 -1.1114664 -0.036338493 3.4674778 2.5817282 4.277022 3.69902 2.2940545 -3.3761504 -0.24634223 0.8726175 -4.590755 4.5364866 6.061626 -1.1370654 1.5974723 5.8143005 -1.3589674 -3.435538 2.2982864 3.340153 -1.5328971 0.14861847 1.7012388 8.587732 -0.61372745 -3.6042948 -0.4239001 -0.88155687 2.9752817 5.2188897 -7.397597 -1.8260477 3.3090608 -2.5275884 1.266093 -0.12369093 -0.70722044 -5.797989 2.2032683 -0.7059198 0.49238867 3.5089774 4.7735643 6.433488 -0.93642205 -5.260962 1.1007729 -1.8591726 -4.233434 2.104947 -0.54688495 4.9762497 3.0792813 -2.2780938 2.9786885 0.85647917 5.866771 0.47354266 1.1785374 -2.0992382 -0.178854 6.8796234 4.9472675 -5.5691237 -7.3242836 1.1162254 -0.53026605 -3.3680778 1.945736 4.396462 1.6592829 -1.9822816 1.121675 3.2009385 4.95122 2.6750865 5.833681 -0.71211565 -1.5173237 0.49299258 0.6665144 1.905524 2.9246795 1.8844938 -0.40656817 -2.36115 0.594655 1.7947687 2.6497545 0.41364014 -2.5149596 0.66752356 0.32865256 1.5156579 1.3320694 0.45377448 -0.5902431 1.7383919 -2.2433224 0.81948334 0.4923732 -3.7523155 -1.1092833 3.818788 -1.743443 -1.7919818 2.217444 -2.129336 3.1405332 -8.251189 0.9743061 -2.43434 1.8718187 -3.892181 3.3822846 1.2673151 1.4360654 -2.83976 -2.4798965 2.5098047 -0.23216051 4.4234505 0.05156276 -2.965226 -0.6774243 -0.902604 0.07010602 1.7388942 -0.75184417 2.9264996 0.12301881 -0.23418647 -1.5217946 -3.1021504 1.2600652 4.0074635 0.57829565 -1.2312307 2.2365491 0.0781592 -1.5646627 3.255637 -1.8394367 -2.3535886 -0.5429814 1.5235398 -2.9252431 -0.9729657 -1.3463472 1.6343837 2.1023352 1.4326087 -2.201558 3.734649 -2.1002831 -0.72743523 -2.145666 -0.0605262 0.9886362 2.6858249 3.1862142 -1.6813337 -1.6589531 1.8003129 -1.8198992 -3.39867 1.0132493 0.1489357 0.54091895 4.915828 1.2605997 0.050713673 -0.08035523 3.3114498 1.0408915 4.8067517 0.30496463 4.2884164 -3.8028731 -0.57210875 -6.117839 0.08811306 -0.21242662 2.1003084 3.0962574	(3S,4S)-3-hydroxy-4-methyldecanoic acid is a 3-hydroxy monocarboxylic acid that is 3-hydroxydecanoic acid substituted by a methyl group at position 4 (the 3S,4S stereoisomer). It is a 3-hydroxy monocarboxylic acid, a medium-chain fatty acid, a branched-chain fatty acid and a hydroxy fatty acid. It derives from a decanoic acid.
9899	-2.093615 3.7910244 -2.2149975 -0.104330555 0.9221455 -3.355262 -6.092586 0.41557705 -2.322981 2.658365 3.3812897 -1.8681697 -1.3332316 4.5536375 -0.6591354 0.65797174 4.413508 -1.5653825 -6.389862 4.131384 -6.374603 -0.50094914 2.6329746 -4.485237 -1.713624 -1.4287525 0.65176886 2.303293 1.2520255 -1.8616312 -2.7381873 1.0808752 2.8413215 4.1959105 -1.3254989 3.3657084 6.8284187 0.9979871 -1.1437955 0.76074594 -3.5734978 0.8113309 1.0146772 -2.3199832 -4.454365 -1.6521505 4.312534 -2.416421 -0.6560978 0.24405652 4.3939867 3.4556048 2.9439423 0.06408568 -1.4781561 1.5064702 -0.20295915 -4.7292137 -2.930505 -1.333956 2.7394485 0.045888543 0.70250887 0.35980895 -0.8897669 2.0919676 1.4867802 1.0411075 1.2424823 1.7096024 -1.152297 3.8087308 -0.6459329 0.54283 -2.3379762 -2.1492846 -0.6543238 1.520808 5.778946 0.9599381 4.596907 -2.223659 0.2866962 -0.3785612 1.2347729 -2.91885 0.57392657 0.3947596 4.995134 0.6328027 -3.9056566 -6.7128115 1.634324 1.3800346 0.21108277 1.020195 2.5995102 -1.2367889 -4.6217046 1.5747532 0.42887157 -1.2261245 0.061977997 -1.4206916 -0.73475635 2.62369 -0.5562508 1.3619725 1.0315124 1.986057 -2.5345328 -1.8527954 -0.89211124 -2.4196455 -0.42268538 -2.8414547 -1.7315072 1.8359929 0.042127594 2.025847 2.7832441 -3.3843274 -4.064782 -2.4743414 1.5974405 -3.213042 4.736962 4.649876 0.49304652 2.2813358 3.7977805 -1.4340236 -7.491801 3.6529686 4.128974 3.8366961 -1.0271245 -4.1175027 0.93551195 2.2893183 -0.6121313 1.3270748 1.8530066 4.9209905 7.149315 -7.7957535 -2.7928605 3.209692 -3.8831117 2.465341 2.8423505 -5.932029 -4.1843176 3.710657 -1.0748954 -1.5122051 3.69832 2.028078 0.5634295 -3.2744477 0.20051283 -1.3333881 -2.1150053 0.08962342 -0.760744 -2.5991902 7.878828 0.16372709 -3.118731 -2.702388 -1.3423495 -1.0736053 6.649955 -0.38559455 5.7662244 -4.2887187 6.045619 0.8209598 -2.9272275 1.4187849 7.656329 0.20470968 -2.6282196 -1.247598 4.821197 0.658054 -6.2124395 1.1070199 1.452072 1.5588659 7.729268 0.7544173 0.24558228 -5.0564413 -2.2872193 -1.4234555 2.4683979 -0.9872756 -2.1644404 2.2045991 0.4719139 -2.097887 0.34492677 2.210014 -0.9939069 1.3928161 -0.6600424 -3.065071 4.7428894 2.9019194 -1.8789567 4.3783402 0.68933797 2.7576113 6.0106297 1.8419724 -3.6961136 2.285971 -2.8603325 -2.3490262 2.8337383 -3.5839386 -5.288149 -3.7211173 -4.803179 -0.86963814 1.5031176 0.79786396 2.0042756 -1.3426797 3.2795508 9.604828 1.0270425 -1.5117368 -0.9112814 2.0001585 -2.342918 2.2070353 0.91109806 -1.180854 0.1783119 -1.0859668 -1.8615882 4.814678 -0.48532367 -1.9876218 4.2609196 2.3055565 -5.3744936 1.0394394 2.4935856 6.103915 5.137478 -1.2074957 -5.774453 0.6386361 2.7926698 -4.6686177 1.4736239 -3.1984954 -2.0858 0.4221126 -3.2564256 0.5821008 -4.6155796 -3.2355547 1.0113063 0.011952668 1.1707588 1.489203 3.0189946 -0.2380373 3.6350946 4.789588 9.038843 -3.4134567 1.3945289 2.0648298 -1.3803353 -1.7595708 -6.120077 -1.6112018 -5.0347204 3.7153223 2.3687758 -1.2863692 0.04505462 -4.387559 0.4670251 1.5502657 3.8736758 1.7453817 4.5238466 -2.2738729 2.1163948 -5.092963 0.6739129 4.6024714 2.2635736 3.5150545	2-(trifluoromethyl)benzoic acid is a benzoic acid carrying a trifluoromethyl substituent at the 2-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.
7497	0.44272947 1.2061415 0.89916426 -0.89691484 1.2231965 0.25602633 -1.1492682 0.6083419 -3.5955274 3.4646344 2.248107 -2.6228912 0.43558192 0.12594992 0.32270062 -2.4116564 0.82633907 -0.81605256 -3.1968443 1.575241 -1.7676876 -1.9979403 -1.2799735 -3.489963 -0.8243523 2.4642723 -0.26644972 1.6758654 -0.19992451 -3.9728718 0.7537358 -0.87549853 -2.846525 2.758478 2.6837695 1.127445 -1.7891957 5.07549 0.22240497 0.55996346 -1.0932125 -1.9965483 -1.4065397 -1.752195 -0.6293497 1.6407632 0.23289976 -0.31652233 0.33185664 2.6182628 1.5800962 -0.85230684 1.1591663 1.9412272 0.44778132 -1.2326168 1.8026109 -0.91441065 -0.9474032 -1.1869882 -1.264647 -1.7856582 1.6855586 3.5619178 1.394124 0.4442966 0.52843386 -1.5805402 -0.67407066 0.5425161 -0.8103178 -1.6411979 -2.2759795 1.31734 -1.0929688 -0.24289322 1.1918674 1.8087187 1.9403061 -0.46895587 -0.42345485 0.36966658 -0.7465348 1.2884212 1.0160073 0.065074384 2.18231 1.5277787 3.5015006 -0.1947409 0.40071505 2.3748178 -0.034354106 -0.80009866 -0.3690009 0.8295132 0.11573765 0.4731545 3.1987016 1.8753371 0.3955648 -0.5235119 -1.2487929 0.6677595 -2.1491153 1.7858438 1.9328516 0.85015213 -0.49796107 2.8478155 -2.6898887 0.3995016 -3.8103194 -2.3211153 1.0831928 0.02756524 -0.7514513 3.4318767 -0.34545767 2.6201322 3.1572676 0.53963244 -1.7365048 -0.14240383 1.6104093 -4.0873194 3.3020902 1.7436832 0.44814712 3.078738 4.301793 -2.2126253 -3.542804 3.5900183 2.8266675 1.5331404 1.1111807 0.0128784515 4.455184 0.89229333 -3.7035534 1.4535497 -0.9042208 -0.33390856 1.468313 -3.1618047 -0.51672864 1.9949889 -1.6414211 1.8225853 0.6317858 -0.9230901 -2.6490457 1.7561419 -1.299884 -0.7539024 2.4435093 1.4106492 3.994717 -0.7129274 -2.7121327 -0.24771523 -3.2470465 -1.1049087 2.931047 0.70498747 2.8372874 3.3682995 -1.9573368 2.372138 2.5243046 2.5304365 1.3957349 1.5091064 -0.88505423 -1.3479197 4.514911 3.1624048 -4.6572833 -2.6485405 0.08587028 0.87058604 -2.7349317 0.34558347 1.3937371 0.010883406 -0.81440544 2.6298451 -0.12197403 0.47875297 0.51907706 2.339778 -1.1739324 2.387814 1.2082393 -0.03004174 0.5393888 0.97006917 0.6837718 1.3652875 0.28777677 -1.55266 0.26775163 1.6185375 0.3865134 -1.3527877 0.31888077 0.7798799 -1.4105963 1.4120309 -1.6469983 1.9720678 3.1794226 -1.5855688 1.4068408 0.14072083 -1.9530185 0.41792274 1.1323472 -1.1918559 -1.5710903 -0.21287216 -1.1735897 2.3512876 -3.444361 -0.3093987 0.06497775 0.7977175 1.1299042 -1.2662288 0.77267694 0.63897955 -0.85654575 -1.6408603 1.1246201 1.7389367 0.46057302 -0.5492806 -0.2657286 0.6614156 -0.012117885 0.9290784 1.6255827 0.11561489 0.20956871 -0.69157565 1.7454 -0.51930016 -1.7094946 1.5419134 2.144621 -0.6068866 1.6124259 0.87080514 0.41368043 -2.121625 1.173798 -1.3450595 -1.0065224 -1.4298754 1.3946435 -0.6937248 -1.3717406 -1.1288497 2.6530192 1.6421366 2.3934746 -0.9551455 2.9105542 1.004322 -0.091521814 -1.1712526 2.0425699 0.10464044 3.522261 0.7560822 -1.3258862 -0.39881718 2.1459775 -1.2020916 -1.9713839 -0.8629004 -0.57413524 0.31899348 2.811402 0.8786216 2.3746943 -1.2739301 0.9338667 1.272124 1.0998783 1.2972245 2.228169 -0.9731109 1.5730894 -4.0572104 1.1583562 2.1341686 1.6386105 1.6920298	2-diethylaminoethanol is a member of the class of ethanolamines that is aminoethanol in which the hydrogens of the amino group are replaced by ethyl groups. It is a member of ethanolamines, a tertiary amino compound and a primary alcohol. It derives from an ethanolamine. It derives from a hydride of a triethylamine.
656689	-1.3409756 1.9429781 -0.90270233 -2.6339974 0.42181286 -5.6423492 -3.6958025 2.717035 -3.5152771 3.0056174 5.894045 -4.7250595 2.9922287 8.0471735 5.0856824 0.3328318 5.859614 1.3238603 -9.00747 3.134017 -4.4704137 -3.58216 2.2559211 -7.5554295 0.78458405 -2.0991583 0.29002026 8.369242 -3.436367 -1.5003818 -0.6257265 -0.40260404 3.8264089 4.219993 -0.31517136 3.5978768 3.9493988 0.8959413 -0.7534529 -0.6190055 -1.8823574 1.673605 2.07538 -5.221598 -0.7454885 -2.408607 8.572958 -3.2310216 0.87927717 5.3687453 5.32792 1.4216691 3.434789 1.0270455 -2.5185275 2.5708673 -4.7575035 -4.049223 -2.5458539 -0.7880989 -1.2064775 -1.9148008 0.1795396 2.0849042 -0.043467864 -0.95200706 0.49524385 0.16811612 -1.5244839 3.5340118 1.0956047 1.6672249 -0.8145095 3.2981286 -1.1547368 -2.6910982 -4.6475205 5.570194 6.592635 3.9175355 2.4787424 -2.0646794 1.0249336 -0.5960668 -0.35553095 -2.4183109 1.7321811 -2.045897 7.8497386 -2.0330634 -0.7180389 -7.332015 0.08470737 1.6582892 2.5235348 2.139761 1.4539572 1.6103654 -5.313487 0.86884224 -0.7480742 -3.4530525 -3.7004724 -1.4823046 3.653405 1.3923814 -2.3620307 -1.7657787 2.9499128 0.9530636 -4.967078 -4.3475695 -3.6757815 -2.5544653 4.363181 -3.317033 2.8380013 -0.9704357 0.4295059 5.0606847 0.77572614 -0.5147305 -3.8112466 -2.4443662 5.480989 -5.2957196 2.8108258 5.645502 -0.9298715 3.1700683 2.6766346 -0.45143884 -6.6763983 -1.2943034 4.760557 4.5321016 -3.064781 -2.343563 2.202819 3.447083 -4.0937977 -1.026938 0.75683093 3.946835 9.570232 -7.8346963 -2.0039067 1.1985677 -6.517325 2.285992 7.404233 -5.4077115 -10.862431 3.655325 -3.2017875 1.9860557 1.8858589 0.9418311 -0.05149657 -5.8421483 0.51248556 0.015739694 -2.3659873 -3.2256942 4.051289 -0.7622256 9.782629 4.3834434 -2.19769 -5.220546 0.30696717 1.7899528 4.962785 -1.0337379 3.5915956 -3.4343336 4.054716 0.37131962 -5.607986 2.7195597 7.123789 -2.829482 -5.9393554 -1.7082655 3.464698 -1.4101638 -5.3682737 1.882205 -1.9670684 1.6744703 5.762715 -1.5615017 0.41984302 -1.4672859 -3.935769 0.3950708 2.865572 -2.8964462 -1.1305405 -0.71340364 1.6688876 -8.632577 2.5724971 1.325255 -1.535308 0.43984598 -1.1487715 -2.115001 6.0042477 1.9835508 -0.02394934 6.2653403 -0.0123242885 0.86010957 3.1475356 1.7483475 -2.7983818 4.0809507 0.62575823 -2.9212208 3.4288921 -7.6820955 -5.229727 -2.441585 -6.712838 -0.8595808 4.8992662 -0.87341976 1.5228492 -3.0904603 3.3659432 8.861363 2.2534502 -1.6542258 -3.4225206 0.3992092 -2.3156865 1.390877 1.1352916 -2.9004345 1.0669906 -2.657127 -1.4342303 -0.53760314 0.5710051 -0.6900242 2.0865598 -0.49152356 -3.2641032 2.9464989 0.8962917 8.1302 3.456656 0.8808364 -4.8289604 -0.64777845 1.5910913 -5.296659 0.22206163 -3.197166 -1.2844232 -1.0510494 -5.5873337 1.298157 -6.284984 -1.2444253 -0.11637688 0.7684537 1.1888368 4.282061 2.968039 -2.4472222 -0.4516983 7.989227 7.714135 -4.5354705 1.9927691 5.672285 1.1422617 -0.1231054 -7.944531 -6.5605145 -6.29099 4.714249 3.7924135 -3.3777287 2.560167 -1.7160989 5.5131946 2.066687 1.6569374 2.0410566 6.9361525 -2.308484 0.7970178 -4.732052 2.3463705 0.33920488 1.8689855 1.677469	5-hydroxybisphenol A is a bisphenol (methylenediphenol) having hydroxy functions at C-3, C-4 and C-4', and gem-dimethyl groups on the methylene bridge. It derives from a bisphenol A.
134692088	4.430932 5.9004407 0.919798 -4.4632707 -1.151012 -3.9028318 -5.3852363 3.980403 -6.2893662 5.4793973 8.893282 -5.095358 5.3174314 4.327039 3.1470096 -5.6995974 5.061514 3.3780243 -11.218296 3.273843 -1.9054885 -4.233965 -1.1049035 -6.8889966 -4.160027 0.48705286 2.7307606 8.550958 -4.163234 -6.563704 -1.1831983 -1.3903526 -1.0955807 3.9523134 8.621731 5.973197 1.0783113 3.9294426 2.2505655 1.7457021 0.1209175 -2.1482642 0.3282471 -2.086343 -3.2211616 3.5910237 2.802716 -1.135616 -1.4309053 0.8399652 5.7808104 3.7810125 2.8258905 4.419268 -0.9598777 -2.3994625 -3.181635 -1.9389699 0.9298689 -2.9795227 -0.09384535 -4.0361238 -2.0073555 6.292314 1.3362708 2.8648117 1.7671454 -1.0546205 4.0487103 -4.5080886 4.8790865 -1.3141477 -4.2550015 0.744784 -2.1328368 0.72289056 -5.4943833 7.38604 3.9397576 4.9735727 -2.1043947 0.0021427423 1.4608269 6.4793563 0.5925751 -0.9081211 -2.8362217 -1.5531555 7.966669 -3.5385187 1.7937198 0.5752728 4.6785955 -0.9367355 -1.0370827 0.0076856166 0.36454147 -0.71128476 -0.93591094 1.4977708 1.9701138 -1.3719938 -4.857008 -1.7829078 -2.3214874 4.9764633 -0.27739865 -1.3828868 3.125406 2.7300863 -3.05654 -0.40523857 -7.655901 -3.6003013 0.14126937 -0.62988985 -3.2216225 4.666377 3.9996393 7.850123 7.891108 -1.0408052 2.9083753 -0.18496886 6.287311 -12.634889 6.424644 7.5306244 -2.7988431 5.5163994 6.7516227 -2.6061783 -5.4888573 3.8934658 7.5855303 -1.2203561 -0.057654724 -1.032162 8.313831 5.571956 -2.3431828 0.48138902 1.3615744 3.073202 7.8784175 -10.536752 -3.438651 5.049245 -6.2174735 -1.4577755 0.5475348 -2.5789256 -7.972284 2.7259123 0.2519167 -1.1802202 0.6072878 4.9503736 8.31699 -3.2621286 -7.6662917 4.9296217 -0.27821258 -3.7741113 7.722988 -1.1814084 5.4843082 9.253401 -3.438278 2.2772305 0.9933125 7.0475316 0.8733833 2.9741704 -1.5117668 1.9532021 8.999687 1.454505 -4.4573593 -1.8804902 4.235706 0.23844844 -6.883893 -1.6821438 3.452038 2.8423674 -5.771173 0.32179153 0.18258804 2.1469684 3.393559 7.033343 1.2429826 -2.4934292 2.2317972 2.7293863 5.7182612 1.3680217 3.8764756 1.6677405 0.641589 -0.7305985 0.6070299 0.95182097 -0.1369653 -2.521273 1.2117875 -4.014644 4.0585656 -0.20784315 -2.3508897 4.0050015 5.038924 -4.4227834 4.7683496 -2.3248148 0.13881133 -1.9542156 3.977583 -2.3288383 -1.0358459 3.8708797 -5.7598724 1.1547853 -9.584101 2.9239795 -1.7165039 -1.5231745 -0.02768074 0.6856131 4.401849 5.029764 2.1659489 -2.8737574 0.21111837 -1.2400954 2.4780476 -2.2778869 -3.698206 -5.725219 -2.2775285 -2.6480913 -1.3215973 -2.1019235 -0.65781945 2.9244611 0.4032266 0.72112715 -4.202936 5.4770894 4.205211 2.5493643 2.5433984 0.22369656 -0.05067847 -3.3192189 6.4886713 -2.1100976 -5.0098224 -6.37255 2.5882525 -4.686138 -4.000592 -0.7653895 -1.2782705 2.391039 4.7388935 -1.167732 5.266436 1.2876452 -1.6932327 -2.6600046 1.3173352 3.8295739 2.3259993 4.1302223 0.56330544 3.6518333 3.947 -2.6953235 -7.5696044 1.732831 -4.6523886 3.5062425 5.23935 2.6072788 2.782953 -2.0408406 6.3233333 5.279017 4.216182 1.9391485 3.3534076 -1.1064564 2.680309 -0.8668138 0.33439225 1.8727307 2.0727386 2.8236315	5-(undeca-3,5,7-trien-1-yl)-2-furyl hydrogen carbonate is a carbonate ester resulting from the formal condensation of the hydroxy group of 5-(undeca-3,5,7-trien-1-yl)furan-2-ol with one of the hydroxy groups of carbonic acid. A metabolite of the endophytic fungus Emericellasp. XL029. The configuration of the double bonds of the undecatrienyl group is not stated. It has a role as an antifungal agent and a fungal metabolite. It derives from a 5-(undeca-3,5,7-trien-1-yl)furan-2-ol.
91848046	-4.708388 11.354997 6.1761675 -0.82453066 0.8704306 -32.012135 3.7928343 -1.4802134 19.577864 6.9001517 -1.3312409 -8.095665 -16.292341 12.085204 8.587955 -3.8585732 9.141599 -14.123526 -39.000557 18.05481 -9.464872 -24.436453 -17.609808 -7.470718 -14.601883 3.9294624 3.4225576 9.746741 2.990694 -9.430673 4.045652 -2.7348297 4.6717143 14.091814 27.956398 -0.42256886 -8.486999 16.112326 3.3416216 0.013972826 -18.082848 6.1124 -3.4550495 1.533562 -4.580552 -0.15091121 -1.7289875 11.220744 -1.264285 34.010498 11.167075 -5.0873833 16.34863 1.3821874 24.733126 0.8632414 -6.8329277 15.921592 -6.1505594 -3.0427265 6.867566 -11.744255 1.4459037 8.9256115 -9.784117 -0.39650154 6.872481 7.348965 -1.6856375 -12.79048 1.0185542 7.302254 -16.481682 7.2656145 0.45065176 -11.053586 -27.284224 18.183653 -1.2347672 3.9977772 -15.137591 -11.290182 -8.52296 4.7795467 8.713711 -3.5005958 14.606107 3.5924225 12.300788 -5.6059036 -2.1803656 -0.6875059 -1.0196803 4.9846044 -2.8357654 -7.867947 13.357892 5.329529 0.8670891 -6.2605 15.562379 -1.9691713 -21.83577 -0.5412486 15.731395 7.1359997 -1.856324 2.6284306 2.4493423 7.3481236 -12.119488 10.3696165 6.98205 -3.5317538 23.40972 -15.788526 -6.5948815 8.4206 16.574911 12.693064 15.001799 5.559158 -18.185516 -6.0329423 10.139355 -31.39297 25.979792 12.480594 -20.68453 12.740431 -0.48112828 6.547733 -19.816341 26.40786 34.2071 7.4330125 8.427318 -5.8030286 24.303486 22.215014 -13.58076 -0.21418771 6.1074224 6.4677944 34.71614 -10.941163 -12.857958 25.57081 -20.74857 3.4745858 14.299988 6.7573123 -15.362856 6.462208 -0.31575963 8.92504 29.645653 15.443491 31.17447 -7.547617 -29.030571 2.2756937 -13.507438 -0.6524346 9.179696 -3.9119344 44.967724 12.334062 -17.44027 -0.62391186 13.076535 18.565289 12.601469 -3.3289354 -5.3216224 1.2081423 19.620934 19.811417 -4.7783585 -2.728772 -17.84041 3.5631473 -15.954646 0.06965767 1.2688065 -6.714398 4.92285 -12.987372 5.554069 -1.7276454 10.400495 8.679072 4.0315123 11.050081 1.7700703 11.51711 2.7757387 1.524026 3.4781091 3.677622 2.1585863 -2.077729 8.9308 21.715569 8.562852 -1.2632536 -4.2128296 1.3105713 -0.48644286 12.885811 3.4627962 -4.127188 -12.538791 -6.450064 -8.737846 13.310068 -2.8428679 0.8708167 7.231108 -10.158463 -3.8243816 -2.307681 -0.44485438 15.319196 -6.41711 -15.923667 -15.511036 4.6627293 7.8391356 7.2431993 0.4656586 4.1012783 4.784076 3.0323296 -4.4698434 1.860168 17.364563 -1.404367 -22.23297 -10.0588045 -5.947539 -2.4271262 -1.6334641 -3.3799145 13.745669 4.404279 2.844082 -11.31085 -4.0451307 -4.2740035 5.6897655 5.3258677 -10.954536 9.934387 11.022849 13.718211 0.13429023 -23.461031 -10.398255 6.931236 -12.365915 -9.63567 3.8663135 -1.7336295 3.0257769 -6.2079186 11.444432 8.50535 16.061779 -2.8048036 1.8186638 0.2770467 1.5818881 1.333458 24.348572 22.361044 -2.496172 -10.758009 11.457048 10.488952 0.55531216 -5.080989 3.707115 0.83222294 15.597942 -14.300953 -9.9178915 -7.052225 19.819029 5.911315 6.968553 -9.619914 27.791296 -2.7730505 6.504493 -23.765976 -3.7772293 -6.468582 12.936656 5.8982186	Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-alpha-D-GlcpNAc-(1->3)-D-Galp is an amino tetrasaccharide that is 3-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-D-galactopyranose in which the acetamidoglucosyl group has been glycosylated at positions 3 and 4 by beta-D-galactosyl and alpha-L-fucosyl groups, respectively. It is an oligosaccharide, a member of acetamides and an amino tetrasaccharide.
46173377	1.8872032 9.5041685 2.8599668 -3.6881623 -3.5551205 -11.077354 -2.7308178 4.723702 -0.9114624 3.1461108 6.20556 -6.709621 -2.4026747 1.0994812 -0.6657988 -2.6813207 -1.5903648 -0.7861108 -10.507647 4.3487864 -8.932842 -8.842391 -4.0615554 -5.90142 -5.472653 3.931368 2.5367515 4.7681313 -3.744663 -8.500676 -1.51615 -5.4229546 -1.6314998 4.8304424 6.149244 4.8437924 -0.9598605 6.0229115 -3.4606678 5.3129516 -6.292308 -0.15876651 -1.5609854 -2.6884718 -5.1754293 3.492426 1.7980424 2.047337 -3.9295874 2.9367452 9.4675255 0.8789984 4.173053 3.6198144 6.555967 -0.43166816 2.9608734 1.1538326 -3.848067 -2.8811274 2.2443805 -6.3966904 4.568676 4.666822 -1.2538627 1.1706865 5.180629 -0.14792074 0.32253894 -0.045398764 2.7377915 6.175928 -6.844471 0.6029264 -4.11681 -0.52821136 -6.3456116 0.57721055 1.2780827 3.1196005 -4.228964 -6.884736 -0.8005767 0.73803794 2.5053818 -5.3656335 4.997748 5.538573 5.797315 1.025172 -1.3761022 -2.3547926 0.7022675 1.3412075 -0.88994336 5.388685 4.363974 -0.5692763 -1.8588398 0.16448307 6.040616 1.2384306 -4.9259353 -5.5460086 -2.3090315 -5.4462214 -3.8435786 2.1412401 1.481589 3.3316646 -3.4248047 -4.847566 -5.0964155 0.5215509 6.0485334 0.23210284 -1.9675556 0.6028881 4.364226 3.373227 5.1612744 0.75921595 -9.595491 -0.3069024 1.6813402 -4.209177 7.491642 9.882682 -1.9847435 3.168997 4.638637 2.7572649 -6.354557 3.9085875 7.26968 -1.3150377 1.2503251 -1.2290386 11.1662245 0.3221666 -1.260347 -1.8642887 -1.713963 5.5865617 9.292377 -8.887234 1.200519 6.0627265 -1.0372064 1.3644685 2.2304566 1.0912243 -9.404692 -1.1220902 2.4598503 3.0229578 6.91568 6.1810837 6.9263234 -1.6709813 -6.5428357 2.291706 -3.1455991 -4.729698 2.5932617 -3.4073281 8.797919 0.26022553 -4.805049 3.586996 1.4800607 7.6723375 3.5314105 -2.8043354 -2.7175992 0.054382425 9.762179 8.020666 0.925712 -8.177926 -1.0294504 -0.7007311 -6.749988 1.2346022 1.507388 -1.0051507 -0.8665218 0.5986496 4.932499 3.4638631 3.9464052 8.205921 2.06685 -1.3164098 -1.9944396 2.2173154 3.639844 1.7051926 -2.5776796 -2.656914 -5.8802533 0.38094807 4.4432783 4.6235147 3.9092968 0.2485612 0.112753406 1.3115082 5.376098 3.5065148 4.1470094 -1.9262271 -0.24762179 1.7572117 -0.8754199 1.4156475 -3.2020476 0.63380975 7.419133 -1.0335552 -1.7824013 1.0616226 -1.5436796 3.9275053 -7.281538 -2.1501086 -1.670697 2.3579707 -4.9064746 3.3687074 0.35449657 4.8435454 -2.622366 -0.36288172 4.1859517 -4.5993056 4.9918714 -2.3710606 -3.5308182 -2.9781177 2.2464662 0.07938447 0.8729489 -3.8181322 8.687227 -0.091223195 -2.8519497 0.46278864 -0.60967207 1.8404709 5.59564 2.5737236 0.3306423 4.1990952 -0.779141 -0.050608736 2.7565694 -4.2691965 -0.88063604 1.058948 3.6831145 -3.845088 0.8356231 -2.6353018 1.3822237 1.2802861 1.3548294 0.025155485 5.2677493 -5.091776 1.6853966 1.5791097 0.018213972 -0.50945747 8.383606 5.854983 -0.2880654 -7.2044406 -0.091254875 1.5551988 0.8514074 -0.4548369 -1.3797321 0.24289753 7.7416596 -2.0540707 -0.6768148 0.023455322 3.8462799 1.084138 6.935742 0.04891334 6.138743 -7.7733216 -0.18806179 -5.835466 -4.423439 2.2363122 5.130617 4.224165	8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate(3-) is a carbohydrate acid anion that is a trianion arising from deprotonation of the carboxy and phospho groups of 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid.
91862215	-1.4374859 6.573245 3.9174402 0.4244218 0.8858209 -17.233475 1.5534585 -0.8578303 10.702007 3.0443606 -1.4710854 -5.0317535 -7.988377 6.8271456 3.8830383 -1.3760723 4.33039 -6.55914 -20.563519 9.076386 -4.3029375 -12.541453 -8.776035 -4.339678 -8.220132 2.6491082 1.5448529 4.2589564 1.7237074 -4.840096 1.367829 -0.6607525 3.2377489 7.3009424 14.560017 0.091272965 -3.840092 7.671244 2.1205711 0.08845439 -10.234194 2.5234985 -1.4097989 1.4761301 -2.6171482 0.8399503 -0.31240767 5.1206374 -0.86525583 17.130165 5.4702725 -2.067902 7.735358 -0.13341254 12.233904 0.7751868 -3.2735438 7.3361526 -2.4381719 -1.3316545 3.473248 -6.4349594 0.569746 4.4495955 -4.510977 -0.6451804 2.7096288 3.9366863 -1.8923613 -7.2836633 1.2831291 4.121378 -6.485106 3.9771228 1.2933872 -4.8644834 -12.36065 9.740384 -1.8004444 1.3637407 -5.9911947 -6.51747 -3.9001155 1.8533571 3.3445852 -0.9163459 8.311898 2.0483537 5.6208835 -3.3015268 -0.5849832 -1.3800513 -0.14386643 1.7876015 -0.33531216 -3.903972 7.4713297 3.097991 -0.16141176 -2.9865088 7.0086927 -0.2802006 -11.253563 -0.23803946 8.493072 3.6431854 0.37788266 2.8496912 1.9986479 2.4855456 -5.6357207 4.9028273 4.486587 -2.5732243 11.979339 -8.028173 -3.7825074 3.5845575 8.819235 6.110908 8.100464 1.9373224 -10.350738 -3.3796158 3.7128315 -15.548106 11.785038 6.478712 -10.620242 6.7340317 -0.5926229 3.5804396 -8.466797 11.338956 18.215624 3.8320508 5.391225 -2.3550231 11.625655 10.810101 -6.3723984 0.8350409 3.8618982 2.678613 18.176285 -4.7064443 -7.28324 12.334851 -10.280868 2.1327953 8.703411 2.8027415 -8.077881 2.8117614 -0.60600805 5.7890415 14.796816 7.421427 15.313517 -4.042283 -14.028403 1.5736194 -6.207472 -0.9722417 4.66756 -1.9992158 23.590239 5.584299 -7.0584645 -0.14801425 6.646129 9.03724 6.680348 -2.5363872 -2.1207194 1.9403056 9.805957 9.034957 -1.9922568 0.2594002 -9.099349 1.5498705 -8.710959 -0.35608757 1.3199137 -3.4308257 3.8826811 -7.6151414 1.7395059 -1.7238688 5.902849 4.4769707 1.7484324 5.302132 0.7221008 7.005145 1.1046791 1.3642669 1.4972541 1.16759 0.96072 -0.87185854 4.4540524 9.887479 4.4425874 -0.96285516 -2.5998867 0.07292616 -0.025442723 6.6830163 2.5356472 -1.2734144 -6.864937 -2.8698628 -4.678679 6.709279 -1.8694532 0.87652063 4.476974 -6.3915105 -1.9369222 -2.265652 -0.049320772 7.927948 -2.702282 -8.650939 -8.032917 1.146948 4.5642705 2.1348348 1.1382021 1.674978 2.8899558 2.6329987 -2.9152212 0.38795137 9.899615 -0.0683036 -10.500328 -4.984873 -4.1482663 -2.8804564 -1.9620059 -0.4558124 7.7063007 2.3104453 0.8035198 -5.95472 -1.6236228 -1.8526735 2.5409093 3.0066757 -5.654485 5.097193 6.671944 7.970671 -0.2638049 -12.345539 -6.3951206 3.2048857 -6.69077 -4.462781 2.3695674 0.264062 1.3505148 -3.4132788 6.7396603 2.9126477 6.6756606 -0.4824998 0.38535154 1.3886657 0.288988 0.17637779 12.398621 13.051079 -0.32364333 -5.665945 5.762554 5.074441 1.5690957 -3.363326 1.101038 -0.8006109 7.9421678 -7.1391478 -5.016153 -4.3313975 9.742974 3.6299512 2.4351676 -4.5761003 14.725154 -0.68930113 3.5771785 -11.207775 -1.2378445 -3.274611 6.4018884 3.5071743	Alpha-D-Glcp-(1->6)-alpha-D-Galp is a disaccaride that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-D-glucopyranoside. It is an alpha-D-glucoside and a glycosylgalactose. It derives from an alpha-D-galactose.
91826541	5.7970247 41.009308 2.838413 -76.211 4.2467136 -76.72664 -22.447588 34.555916 -42.21471 14.131097 38.24673 -62.707733 0.39848155 -35.98408 -19.031038 -37.88844 -2.0697713 -2.447723 -56.833794 33.45652 -68.01456 -39.773914 -34.8043 -67.798805 -27.616861 27.528097 44.207535 42.34446 -34.307014 -55.975296 9.628139 -30.145212 -2.6702135 57.9831 30.481718 34.182076 -9.957319 40.71082 0.06956608 74.48827 -27.50968 -13.943783 -10.379543 -2.7311523 -81.3583 -7.8819146 2.2692676 18.883007 -22.640877 53.52222 47.6714 25.530766 5.781721 33.804256 36.695072 -11.696085 46.00201 11.256437 -11.479871 -26.849749 -1.0408378 -30.334278 58.1091 34.95942 -37.957546 33.10995 37.462097 25.894032 -0.007758978 12.218619 -0.15671529 48.710304 -67.22899 4.1006575 -30.924372 -4.835439 -38.86737 2.6669974 16.80062 63.683247 -73.43965 -42.116 -32.641693 62.791725 46.73413 -38.37905 7.988463 33.347973 67.16476 -5.468216 -6.5048237 3.4663122 -17.137505 44.11664 -12.83859 16.205608 0.96870553 -8.289223 -32.75071 28.848448 21.801666 16.009823 -40.03553 -28.993704 6.9058146 -27.049534 -27.42044 -9.779891 -9.189731 65.770706 -55.638836 -35.33474 -51.33274 20.206333 31.08903 -31.222204 16.158035 45.01219 20.935022 56.002262 31.218182 -5.6539655 -42.730984 -0.7171623 41.36599 -73.48098 89.49599 84.84839 0.7921587 33.143517 93.036224 2.5734222 -56.033123 67.60398 54.854107 -22.814528 -19.205896 -5.480478 98.649315 2.5424788 -13.727768 -31.92804 22.057856 54.714367 70.17724 -86.509514 -20.348055 55.438595 -62.367126 -1.7327526 26.709803 -4.8940964 -29.531784 22.831383 -16.391325 -5.6539664 58.928772 34.55423 63.998695 -35.3208 -79.33624 -4.9242682 -44.872944 -57.408913 21.621939 -56.626358 94.061 35.944553 -43.099026 2.1898289 -30.02395 41.09953 21.778156 10.017451 -2.93009 -36.712204 85.08656 82.339645 -100.77659 -105.78139 56.530815 -6.9498906 -37.113678 32.49956 54.752144 29.11054 -18.241264 13.025484 29.18205 56.76859 68.86522 54.146107 14.994159 -41.53997 -30.469135 5.0294294 27.158712 32.70914 19.480476 -8.574879 -31.363253 -39.613346 20.71066 44.457443 -7.314144 -18.84577 44.467747 36.753918 30.941872 42.05169 14.317833 1.467922 10.380935 -13.299739 22.53445 36.393806 -62.702576 -11.377862 20.618872 7.105994 17.04104 17.803972 -38.886173 14.031371 -78.13134 5.690238 -20.75537 14.304235 -60.042606 43.98478 -7.28178 15.533515 -69.79456 -27.110722 30.994268 32.639565 42.3943 0.51052624 -3.4649649 11.0488825 28.695553 4.836034 -8.853152 -7.092865 14.64216 -29.749687 0.044635296 -7.4538074 -42.157303 28.55764 74.16353 26.739765 2.1954412 30.110886 -29.52717 8.163307 62.310932 -34.903618 19.086533 -18.513166 10.768648 -50.439842 -19.803444 4.2785273 16.654083 4.333217 20.266497 36.69342 62.702644 -25.471231 -22.850368 0.17812094 22.514154 34.567184 65.889496 -20.029352 -15.453149 -0.40817392 -23.967876 -11.371745 -46.175312 -3.6429543 -9.877348 20.860123 60.023483 -4.0509024 6.2506127 10.847052 30.71305 -24.09751 85.37781 -14.491319 51.124565 -28.10415 -15.395669 -71.14945 12.947702 1.703637 31.728477 32.62107	KGKGKGKGKGENPVVAFFKNIVTPRTP is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-Ala-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the histidyl residue at position 88 replaced by alanyl [MBP83-99(A(88))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.
72551536	10.201565 24.872705 7.375569 -12.045899 6.012805 -27.285019 -8.068072 16.65823 -2.0824242 18.11842 24.853634 -18.530281 0.26302814 8.045449 6.7404356 -12.937506 7.019921 3.8462608 -38.19085 13.300588 -22.718023 -19.253714 -16.990765 -22.84847 -20.416882 11.802023 5.594911 24.597801 -11.441612 -18.874294 -0.40662828 -6.9661384 -1.5094874 18.324205 27.993458 13.417863 2.7370465 25.975054 -1.5605881 9.486619 -12.8416195 -7.685835 -5.4813404 -8.742821 -23.368553 3.0591497 7.5141144 1.3996657 -5.857839 11.626631 28.27082 3.4477384 18.790745 13.779607 20.663248 -10.374465 2.6696231 -0.88534415 -8.949604 -15.0926895 6.119984 -19.576431 9.090532 21.697615 0.84884995 -0.17720348 9.383663 0.8482824 7.9910965 -4.7544184 3.0473418 5.6238475 -21.721827 9.374238 -3.0900793 5.152542 -19.54321 13.101967 9.147743 7.42784 -12.2623415 -9.963723 0.64580864 14.642834 4.7287154 -3.765897 12.907529 8.4718075 24.161552 -13.946521 -2.2849061 2.053018 11.808705 0.32464394 -9.204954 0.30545115 13.629005 -0.8543734 7.201841 7.379197 13.388389 10.1665535 -14.485305 -2.5959115 -8.624769 0.9206845 -0.109677136 -0.21515442 10.939179 27.16658 -22.244864 -3.4851859 -20.09002 -5.5543213 15.200754 1.4380438 -8.28764 5.6482663 18.912012 19.057983 29.293154 -2.0271642 -23.544197 0.0015616901 17.803772 -36.053604 34.673733 26.286901 -5.886289 27.247667 20.771502 -6.261989 -20.235758 19.98483 29.587423 -2.293898 10.737021 0.08751798 34.557835 16.34669 -3.9816306 -6.6238194 5.89608 19.888008 33.244427 -32.94197 -6.389703 33.05034 -27.462397 1.8904436 14.303629 -0.15195774 -29.523392 3.5107338 -7.760118 6.293315 18.364035 26.883392 32.18943 -12.024273 -20.319233 6.844637 -21.404964 -15.079868 16.505804 -10.635035 28.204834 18.607574 -20.37443 3.6692195 7.147928 18.206104 10.427907 -4.8580623 0.9930372 -5.4465704 32.06569 12.278031 -5.2318964 -11.866035 1.8836356 1.8337481 -10.323123 -3.4147701 16.881699 2.356874 -6.0860686 -3.5420272 8.22896 5.9262495 15.326114 21.576847 1.4836643 -3.680672 -5.7560925 8.487966 6.4126716 -0.12352193 1.4151593 0.37809473 -9.789971 -9.718046 12.81362 17.155678 6.147414 -1.0699403 3.2551088 -6.556932 15.445138 11.522364 -0.1687575 4.438995 5.602967 -3.4048042 0.4614438 8.091326 -4.3010483 2.4188554 17.594128 -4.2779183 -5.3609624 -1.0401167 -12.368188 9.768232 -29.727148 -7.195674 -10.123997 -1.2855974 -3.4036949 3.1303062 1.7100382 14.52628 -6.54438 -11.100277 4.897056 1.5682415 26.309294 -6.669265 -7.574785 -8.474438 5.7544847 -1.6842175 0.94501144 -9.679934 14.180285 3.4204586 1.3703907 -6.311885 -6.8338175 8.228235 20.398611 9.134913 5.13411 2.170854 -0.04235725 3.904958 12.244198 -21.413113 -11.598231 -7.801191 2.5172477 -11.785079 -5.022365 -6.973657 9.597724 -2.4034698 9.800533 0.0911448 16.876453 -8.259986 -3.8254378 3.956201 12.9123125 0.85712874 21.317713 14.659195 -1.6043794 -12.921772 7.2804217 -0.5866841 -2.8128645 -3.0064785 -11.366247 2.1467552 19.79461 -2.4686427 0.510324 -10.639042 12.558691 0.41056785 19.879326 2.392456 18.490446 -7.9767127 7.074813 -19.365389 -0.9915376 9.971386 6.620918 9.557475	(3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA.
121225520	6.7737894 10.885049 1.1410464 1.0711163 1.5116616 -12.552381 0.57466197 5.743943 6.724809 5.0253816 3.9957788 -4.5485644 -2.8358355 7.575893 1.3247052 -1.390032 5.1614046 -0.88743424 -16.517595 10.690308 -6.830961 -9.6497135 -11.286099 -2.6846154 -10.681535 1.9989594 -0.33175138 8.785977 -0.8818959 -4.3494143 0.7245733 2.3102245 2.03708 6.0135474 13.090956 0.08748323 0.543916 7.2526884 -1.5170467 -3.6698484 -8.338113 5.8890476 -0.13334256 -1.4862013 -6.1740513 0.3036975 3.1962233 -0.21472368 -0.40268305 5.153831 7.2809186 -3.7165897 5.0815372 2.1399372 9.312141 -1.9552389 -2.0879703 1.9344703 -6.4187574 -3.5112133 4.538561 -5.6278267 3.0824237 10.854138 -2.712653 -0.10594449 1.7508609 1.9432772 4.737744 -3.5467758 -0.774328 4.118879 -8.514903 5.438718 3.3718803 -0.47568366 -9.968774 9.285378 -0.20766425 2.3736012 -4.6060696 -4.8650384 -0.7122818 1.1129274 -0.7168869 -3.1396956 9.594236 0.8145699 8.462259 -5.0688887 -0.83032227 -0.44077522 2.190151 0.17730285 -3.7037952 0.012374114 8.280182 -3.2317843 4.0141873 -2.5724626 6.2483144 2.0917118 -9.942496 -1.8059497 3.4215498 1.1659312 0.5320072 -2.6735451 1.7803814 8.164005 -6.4820147 0.10859859 1.7393093 0.62149245 9.875762 -4.04808 -3.285048 -1.1246432 8.066686 3.893326 6.5120564 2.0622582 -14.123243 -0.20694077 4.8936124 -12.605227 12.244938 6.902821 -4.9245296 8.451536 3.038444 3.2968686 -10.030124 9.885818 15.452766 0.9539129 9.844201 1.8081983 8.77909 9.014613 -0.48769405 -0.011005893 -0.17464708 4.26342 12.651684 -5.575111 -3.9902124 14.6511755 -9.216973 3.451341 7.5776854 2.7527678 -10.534969 -0.6708499 -1.3575425 5.7340426 12.186946 10.547391 11.446236 -4.2961845 -10.63139 0.016261004 -11.829784 -1.1531789 0.50017047 -4.7267594 18.239393 4.3112073 -7.4618196 -1.8846276 5.093087 7.2684827 6.2810373 -3.0638273 -3.190615 -0.6781466 10.132323 5.9481907 3.1357362 3.0626273 -4.618198 1.9726119 -5.7884526 -0.42116567 5.1123285 -0.10312345 5.1921573 -6.775923 1.5894309 -2.0645003 4.821518 6.300605 2.9389215 -0.74344635 -0.093376204 6.6233344 2.1267214 -1.5144075 -3.5292504 2.101692 -3.2446532 -2.7246299 6.313398 8.407283 7.43736 3.6155066 -0.49422494 -1.1391312 1.620671 8.112666 3.436105 -1.8910109 -5.3424296 -1.8866565 -3.0175705 4.5815444 -0.24851292 1.1861256 5.7249017 -2.5169291 -3.3801634 -5.1293845 -0.9436321 5.0066395 -2.340382 -8.133942 -7.916919 0.4753811 1.675122 0.55878747 0.55865335 1.6420594 1.882999 2.4948194 -2.4915693 0.13744532 9.430824 -1.1400683 -5.6236243 -5.128449 -1.9301796 -2.4402206 -1.5186515 -0.36563677 6.223409 -0.9336493 -1.3595651 -3.839414 0.09603925 -3.0377967 3.7377605 2.152062 -0.3463846 1.8513898 2.5544922 7.5572414 -0.33835828 -11.914668 -4.9387155 1.6557895 -5.1007156 -1.6718338 -0.63736504 -1.0980732 2.4583955 -4.8103952 3.8894308 -1.7919545 3.5735633 -0.81201553 -0.44024158 3.6047585 3.5612972 -8.198995 11.399435 7.6836414 -1.1271043 -10.690065 1.083419 2.0163307 3.8300893 -6.7919354 -3.1739683 0.07662965 2.4286962 -9.989989 -2.8089793 -5.3839946 5.6740627 -0.6613757 0.717932 -6.49893 10.204934 -2.089917 2.4420073 -8.362658 -4.370342 0.3071722 3.416477 6.481666	5-O-phosphono-2-deoxyribosyl-(3->5)-2,3-dideoxyribose is a 2-deoxyribose bisphosphate that is 2-deoxy-alpha-D-ribofuranose 3,5-bisphosphate in which the phosphate group at position 3 is esterfied by a 2,3-dideoxy-alpha-D-ribofuranos-5-yl group. It has a role as a Mycoplasma genitalium metabolite.
24794349	1.9273286 5.305048 2.5881772 0.122351706 0.58424026 -9.738195 0.833816 2.24134 5.409796 2.7033143 1.9702352 -3.1303775 -3.6634374 3.3268118 1.5005188 -2.411282 1.3975022 -2.2460554 -10.214974 4.6250033 -4.3011923 -7.154394 -6.1287847 -2.2686877 -5.660883 1.7268132 0.2507216 2.633696 -0.62334335 -3.2549477 -0.61464304 -0.6682679 1.4962639 3.678102 7.7107615 0.7346771 -0.87369174 4.607519 0.23136659 -0.064747795 -6.1383114 1.7247915 -1.0597466 -0.8253814 -2.476273 1.8423907 1.7121217 0.940498 -1.574465 5.1051445 5.5766535 -1.9042971 4.8063493 1.3465716 7.181519 -0.8885159 -1.5941446 1.7530205 -3.5608053 -1.5036387 3.0327573 -3.497588 0.63803536 3.0338953 -0.86748344 0.45447105 2.038616 1.5217962 0.73951626 -3.6059961 0.8322686 2.534418 -4.585506 1.8895391 0.525947 -1.6112368 -7.2847714 4.0395617 -0.22994567 0.4929711 -2.3526654 -4.4746513 -2.3844526 -0.64630806 0.3231992 -0.3739934 5.861606 2.3743958 3.3321967 -0.8700986 -1.0071874 -0.20358288 0.60455817 -0.014215216 -2.1314654 -0.52770513 6.532772 0.429286 1.4434115 -1.1876576 4.5140085 1.1550883 -5.8746133 -0.628041 1.5832832 0.17570621 0.7071771 -0.1311782 2.801889 2.6241078 -4.3155847 1.0665234 1.399125 -0.44981092 7.2855206 -1.9910802 -1.826824 -0.73118293 5.154003 2.5680144 5.9707327 0.05626695 -8.331626 -1.206809 2.4863937 -8.038418 7.061512 4.7296147 -3.4024453 4.365448 0.8234244 1.8404342 -4.9938407 5.961812 9.372035 1.9124717 5.2923784 -1.1000936 6.5102897 5.108847 -1.3243537 0.006546378 0.8172769 2.4277952 9.367234 -3.2280476 -1.9926813 7.9464245 -4.9180737 1.1819155 4.9321475 1.9698278 -5.886922 -0.85183424 0.22450224 3.4421535 7.3865595 5.064605 7.3283777 -1.6993891 -6.3830867 1.8676975 -4.8133793 -0.97941774 2.4713864 -2.8376675 10.966285 2.5078797 -5.9235525 -0.16291168 4.3312244 5.6315312 3.9246726 -1.839464 -1.5225004 -0.106227145 6.2880597 4.538888 2.6607676 -0.034643546 -4.340931 1.5631037 -4.4086013 -1.3818618 0.16998443 -1.7952853 2.3551068 -3.5034585 1.5160134 -0.72600806 2.5758042 4.1734486 1.235806 2.426778 -1.4275911 2.8308053 1.4846303 -0.013976976 -1.8249364 0.0982657 -2.6752448 -1.6617885 3.4553142 5.917646 3.09443 1.041726 -0.61407214 0.6636665 2.0756772 4.8957005 0.8663373 -1.1066347 -3.5588238 -0.79730296 -3.1183877 2.3156846 -0.24972981 1.3350282 4.5382066 -1.8767782 -2.1247406 -2.187328 -0.91008866 4.102118 -1.8534393 -5.699512 -3.0417607 -0.26275823 1.3398037 0.12711343 -0.10426691 2.5595539 1.1363463 1.5163784 -1.0775715 -0.5491022 6.010405 -1.7997953 -3.7357454 -2.3842866 -0.69595116 -0.98645353 -0.99194574 -1.3150645 5.383592 0.90224254 0.36330682 -1.7696397 0.36301047 -1.0274203 1.5761086 1.1304061 -1.7948289 1.5932069 2.4533331 4.2656345 -0.5842899 -6.6933875 -2.8300705 0.98920494 -2.170769 -1.425331 1.6361744 -0.3751792 1.8282405 -1.9770454 2.0588875 0.8145294 3.0603979 -0.5983566 0.6469643 2.0177686 2.5811124 -2.0419626 7.0378275 6.3873997 0.8080987 -5.5660267 2.2399778 3.1494794 2.6229212 -3.3594458 -1.8749583 -0.6475765 3.7909346 -4.7162676 -1.1736706 -3.0777078 3.8315122 1.0834616 2.819212 -1.5029194 6.0277286 -1.1922652 2.1061227 -4.5779643 -2.4405632 0.32680038 3.256723 3.0228038	D-ribofuranose 5-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribofuranose-5-phosphate; major species at pH 7.3. It is a conjugate base of a D-ribofuranose 5-phosphate.
71464628	-1.7302281 6.0720787 0.48828274 -11.206838 -3.3292098 -12.768971 0.26089442 3.183514 -4.2522984 -0.18795897 4.945923 -10.370195 -0.7618594 -3.2018428 -2.8553946 -4.454838 -1.8632125 -3.1814075 -11.564584 6.2236123 -10.364992 -8.282151 -3.2033415 -8.073651 -5.3951015 0.8536279 6.15084 4.676249 -4.4857507 -8.505859 2.3001475 -5.7459497 -1.1252126 8.585401 5.4162693 7.2589226 -2.212099 5.423522 -0.66311204 11.491408 -3.0573552 0.43657938 -3.8730354 -1.7115573 -11.988398 -0.6682927 0.83923936 4.210422 -3.1666884 9.664621 8.235714 4.1077523 0.3787795 5.7579527 6.1878886 -0.0143834315 6.918184 3.79329 -0.6340814 -4.8617764 -0.34806025 -7.552589 10.446997 7.334617 -8.797255 5.4649706 9.224964 5.301719 -0.6910925 1.1390754 0.62870836 8.830517 -9.814643 -1.2387753 -5.327011 -0.95819485 -6.8812666 -0.24537653 1.824468 9.296081 -10.799431 -4.802586 -4.2120814 8.157948 7.7141914 -6.451004 -0.14074096 6.316354 8.98526 0.233908 -2.4747584 -1.1145849 -2.5246649 6.1497445 -0.9032329 4.7370796 1.0854344 0.62191653 -6.5853395 2.878791 4.172714 1.2963357 -5.2172923 -6.046318 0.60823494 -5.6396246 -6.623717 2.6506362 -2.454036 6.1870646 -7.226473 -7.6520023 -8.100368 1.5243808 1.9470999 -2.719102 1.5139456 8.340965 2.9345953 7.440481 2.8362503 0.22777934 -6.976991 -0.77543926 4.5201297 -8.553357 13.255664 13.512469 -2.7581508 1.7261134 12.683679 2.0029662 -8.899806 8.281841 8.77465 -3.3200178 -4.0749245 -0.7089794 17.17339 -0.4277185 -3.1033895 -4.118327 0.66559863 7.421702 12.098661 -14.5539 -2.927455 6.3278728 -7.077515 -0.7846192 2.0485058 -1.8029274 -8.357586 5.53346 0.22941685 -0.6707513 8.407173 5.6126246 9.184986 -5.0731907 -10.857434 0.38463196 -3.8377583 -8.166405 2.2163696 -8.469239 15.662193 3.9603133 -5.1488895 0.66626245 -3.5246625 8.756361 3.8872054 1.7889197 -2.8646255 -3.8405926 15.684785 13.852415 -13.128147 -16.038647 6.1120453 -3.4044166 -7.2696795 5.757393 7.640993 4.1502767 -3.280316 2.4592094 5.9461 8.31281 9.588384 9.00436 3.9443069 -6.7539673 -1.3887639 0.94459754 6.087822 4.3032603 2.5151863 -2.3839738 -5.156768 -2.9455779 2.5516393 7.43553 -1.2214803 -2.5833747 7.329686 3.409095 6.6567106 5.4280543 4.546425 -0.6447909 0.022863306 -0.60903025 2.5996048 5.2519045 -8.83807 -0.17138094 5.8701086 0.64437014 -0.5828631 4.2442627 -5.1758966 5.5409384 -11.863993 0.80259943 -4.1929407 5.5602174 -9.018984 7.2362 1.564931 4.340636 -9.721072 -3.8579397 5.2191086 2.0228734 5.196613 0.01553826 -4.111634 -0.35198385 2.8381453 2.542255 0.41377786 -1.9333729 5.5171723 -4.4947457 -2.8632693 -1.7172863 -6.847952 1.8494972 10.175114 4.4050293 -2.117136 5.2189536 -3.8956087 -0.8550918 9.15463 -3.1541274 3.214299 1.4165303 1.9142706 -8.030377 -1.7372085 0.89485914 2.0340915 2.5963326 5.6443954 4.695621 8.288632 -5.7632384 -1.0902392 -0.6021517 1.4918234 4.87197 10.178416 -0.9434751 -1.3656703 0.57507217 -3.690582 -1.9913824 -7.751183 2.579935 0.7009512 5.0008197 9.7289 -0.8219803 -0.103301205 2.9573753 5.3445487 -2.2664888 13.750419 -3.029278 8.114192 -8.073121 -4.174571 -10.85775 -1.146387 -0.26870057 6.463219 3.831742	Asp-Leu-Thr-Ser is a tetrapeptide composed of L-aspartic acid, L-leucine, L-threonine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine, a L-threonine and a L-serine.
56600875	-4.8223743 1.2917987 0.7090275 -2.8953736 0.67543495 -6.4711576 -6.4520926 -0.33090544 -1.8456728 1.9103354 8.13184 -9.205176 2.6470835 13.788605 7.638091 -0.49526444 4.253863 1.9361656 -11.73021 6.384838 -2.4230952 -3.6198633 2.5864685 -8.177757 -0.49219638 0.53519404 -1.301533 10.608138 -2.9766834 -1.0610663 2.2095695 -1.7058479 4.107942 4.6426244 0.53357947 4.482877 -0.14989328 3.7901044 0.22624514 -1.942967 -1.4921414 1.6575184 -0.40872112 -7.4033446 2.0995598 -6.594677 7.4337397 -5.628464 2.6586123 6.343416 6.0177917 -1.6396737 3.412042 3.8649025 -0.8914337 1.3206117 -4.581609 -3.9636674 -3.7377357 -2.3795385 -5.168819 -3.4220157 -3.7108781 5.624265 2.157322 -4.11195 0.12833567 -0.24861366 0.7891812 3.851837 2.22065 -0.59081924 -0.84119487 2.7701786 -2.2732973 -2.994977 -7.0725713 10.504287 7.354229 7.795918 -0.5449024 -4.4196973 -0.26452404 -0.7721997 1.8461057 -1.322897 -2.235081 -4.0975013 11.536929 -2.9225643 -2.3388941 -3.0364418 2.4800906 -0.8148017 4.194059 2.0001087 2.272053 1.0713384 -2.4270396 0.07667191 1.0354016 -6.331892 -7.0140367 -3.5392108 2.3067243 3.851405 1.1780138 -8.156388 3.4602377 1.5499921 -3.7427225 -2.3404858 -6.1876216 -1.193036 7.0929394 -3.32602 3.70388 -0.29454246 1.2836325 5.053987 5.6705713 0.71389014 -4.5592403 -0.48047057 7.7715197 -10.190723 5.588386 5.3551464 -4.213382 2.6517127 4.2745714 0.54119 -8.62229 0.57905215 9.653867 5.310817 -1.3389393 -1.1174271 5.9077296 6.630466 -6.3929787 -0.7050772 -2.7906759 2.187654 9.350662 -10.128412 -2.2841399 0.4507913 -6.621728 4.2433634 7.9626975 -3.0948703 -13.564917 3.272978 -3.9836135 5.749099 6.417 1.4589933 3.115926 -7.128818 -6.237676 0.39830512 -1.8675202 -3.7327118 10.198933 -3.1452873 8.856104 6.737617 -2.714476 -1.9823228 2.3479722 3.09229 5.119267 -1.3443285 3.207119 -2.506171 5.6790943 3.1763902 -7.184295 -0.6913089 6.2096715 -1.1355891 -7.089569 -3.8670049 6.161194 -2.464784 -5.979399 3.3872037 0.7051927 3.454988 2.9410229 -0.80740774 1.1857364 -1.3068957 -4.86249 0.6067741 1.7528608 -2.8894453 1.2907277 -1.3275046 1.5900239 -5.6360183 3.5697904 2.738058 -0.61441386 -1.3493674 -2.5427134 -0.4404933 4.7514267 3.1385102 -3.0524282 5.297167 1.1350065 -2.670829 3.255895 -0.13197261 -2.8692589 5.55262 1.9513768 -3.3041427 4.218667 -6.8918 -6.138333 1.0525055 -8.3340845 -1.607051 6.433176 -1.82793 -0.50444937 -4.5554905 3.1725166 9.202985 -0.45168146 -4.4299464 -2.1653836 1.5890192 -0.9110412 1.0741963 0.14234728 -0.5689427 0.62295103 -4.159349 -1.9119091 -1.4288199 2.0201228 -1.1490995 3.209727 -1.2105914 -2.105863 2.4588108 -0.17326504 5.0944195 5.154022 0.5322843 -3.8384094 -1.77777 1.0595511 -6.606896 0.1426224 -5.4461865 -1.5040061 -5.9810452 -5.275137 4.054389 -4.9808545 -0.024319172 -1.949626 0.8452057 0.40451556 4.5615125 1.3782401 -4.137078 1.0728105 8.234058 9.183605 -2.896429 3.5810215 4.7327657 3.8032682 -1.0711 -9.190829 -6.982639 -8.550168 5.5306263 8.020571 -3.7651894 6.341241 -0.47321707 6.83925 -0.3440925 1.5923512 2.220596 7.49484 -3.08902 2.9586117 -3.3052204 0.5739927 -2.627718 2.7777908 6.909748	Griffithane C is a member of the class of catechols that is benzene-1,2-diol substituted by a methoxy group at position 5 and a 3-(3,4-dimethoxyphenyl)propyl group at position 4. It has been isolated from the stems of Combretum griffithii. It has a role as a plant metabolite. It is a member of catechols and a dimethoxybenzene.
441407	5.0971994 9.2711 -2.6058226 -1.039895 -5.353693 -9.801014 -3.0084958 -0.029676095 4.384523 9.965577 9.631128 -7.0492477 -2.4588661 11.638454 2.8820727 1.8856273 12.445877 -2.2361155 -13.715204 9.054542 -7.2212367 -13.302122 -11.932102 0.36828536 -9.7798815 2.1682317 -0.95673573 14.86637 -0.7677925 -6.703361 -1.1692177 1.2933841 0.21077277 6.5354443 11.153215 2.1436372 -1.4665306 7.38616 -5.189328 0.7395438 -8.490462 5.2548556 9.996663 -4.175273 -2.4266965 -1.2900878 3.717243 -3.4062412 -4.898702 4.1327972 7.8400006 -5.5833497 5.020182 0.5636367 5.773834 7.1613646 -1.6757808 6.407235 -4.232631 -1.5174438 6.9916368 -6.4295144 -2.4136083 12.4999 -4.0801907 -1.6521333 3.065539 4.8177743 2.9913907 -2.51684 -3.8150187 3.372193 -8.209995 1.3496364 7.280731 -4.294344 -4.004861 10.731572 4.8318405 5.7261167 -2.5316393 -4.718571 -1.793769 6.8778706 0.64178216 -7.160341 6.8661027 -1.8325402 14.65592 -5.4845185 3.6563945 -1.5725031 -2.5166543 2.2615914 -4.995078 7.653252 2.8529987 -0.33974725 -3.041696 -2.5400214 2.8586397 -8.215399 -11.504362 -1.7922273 5.2979107 1.8797623 -6.1914406 -9.220802 -4.0661693 11.004659 -10.80973 1.4036292 4.017195 -0.29609844 10.480239 -4.9139996 -1.9198912 -2.3459888 4.9077935 7.2669153 3.3562632 3.6348672 -10.212303 -2.7948773 9.051929 -11.6538 11.195629 7.1835637 -4.3551335 12.024749 4.4882574 3.60402 -12.601604 4.407151 13.4895115 4.3100023 8.75572 3.3206034 12.256646 9.271965 -5.525078 0.5476342 -0.97660273 5.7225194 3.3729093 -8.319361 -7.734584 7.8504586 -5.178568 1.0316533 -0.914674 -1.3625164 -10.216047 0.55839396 3.259558 1.4272307 9.5336685 6.5271797 7.974219 -4.3985744 -6.6631413 2.8562562 -11.212068 -3.418107 -10.029021 -4.121077 13.25431 1.5132412 -9.31244 -3.1225102 2.0412092 5.6395764 4.324367 0.054390844 -2.81877 -3.8492966 4.7677536 8.934872 -0.59503525 4.306783 -3.8995597 5.32715 -11.224308 -1.0167058 6.8873005 0.45807022 -2.9382367 1.7924914 0.9196313 0.79543394 9.3235655 7.837684 8.107985 -7.2754493 1.907752 3.6681666 10.698819 -0.7479209 -1.8135439 1.1113794 -0.35031384 -1.8208519 7.9894996 8.16444 7.8197927 7.289871 3.8878512 0.15734966 3.6457217 9.203718 1.0166585 -0.3692245 -4.822498 -6.256254 4.2530828 1.8188407 -1.0632266 -2.2297735 2.6005628 3.0085604 2.4442303 -5.5859957 -3.8805225 2.7178605 -1.6238997 -8.869057 -1.622072 2.0199144 0.82663834 2.3675041 1.2008073 1.1727556 3.373507 -2.0656226 -0.11387838 3.4017112 4.620372 -1.5384011 -2.9063835 -9.827578 -4.771185 -0.29516307 -5.4313426 3.2241669 -3.6931102 -4.6317816 -0.88406175 4.7599196 -0.44207206 -4.9786882 4.0457454 0.7770858 -3.224058 2.05601 -0.9767058 6.8832946 3.4371 -4.110905 2.5283902 2.6450222 -7.3943105 -0.04231143 -3.9262002 0.9460408 -3.9057875 -6.3668885 3.242067 -3.5292225 3.8360155 -4.5989985 -0.3457381 1.6600924 -2.385859 5.551717 10.477007 1.4901828 -3.7190306 -4.9011116 -2.8664198 -6.302731 -8.032392 -6.4633017 -2.5185773 1.2525678 0.94440925 -9.733272 -8.583879 -0.8758321 9.139662 2.9217732 2.6144583 -5.0488973 12.98389 0.6744649 -2.932664 -9.971493 1.4524457 -0.7735082 4.1392136 7.001793	Cortisol phosphate is a steroid phosphate that is the 21-O-phospho derivative of cortisol. It is a cortisol ester, a steroid phosphate, an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a cortisol phosphate(2-).
91854372	-2.327127 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111874 -0.9167675 15.456633 4.9076033 -1.6525576 -7.1546874 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513072 -14.7793 3.5481265 -2.700586 1.772574 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.50187683 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306704 4.6861644 -9.418024 0.46202618 6.70733 -6.562759 -1.3223764 4.128675 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.723725 1.2086356 -8.1484165 -18.997438 14.477347 -2.0348854 2.1492689 -8.80338 -8.832501 -6.049773 2.815163 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550178 -0.08778374 -4.3583045 11.021787 -0.62583166 -16.698608 -0.21127227 12.198044 5.784292 0.05041644 3.8765006 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214168 -0.7663039 4.587366 -12.976498 18.285799 26.465324 6.0833225 7.5749354 -4.065649 17.140242 16.221905 -10.916314 0.7550253 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275757 4.8924317 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.24226 -21.038946 1.776036 -9.642931 -0.6868724 7.0062685 -2.8649328 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476357 -0.7403699 -13.8894005 2.8463154 -12.124666 -0.41905314 1.3232123 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.7425303 6.607508 2.2565205 8.778345 0.6092334 10.130746 1.7699369 1.3115339 2.185042 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.0818624 0.68873054 -0.170643 10.499932 2.9981654 -2.367713 -10.28207 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070944 6.167767 -9.09569 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.65585315 -16.437561 -7.2368507 -5.533235 -3.2487826 -1.6534989 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.56999 3.8585749 3.9902976 -8.913228 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.997363 -9.8645935 -7.671033 3.9322753 -0.30997434 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.45074916 19.15846 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264683 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056293 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Alpha-D-Glcp-(1->3)-?-D-Glcp-(1->2)-beta-D-Glcp is a glucotriose consisting of alpha-D-glucopyranose, D-glucopyranose and beta-D-glucopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It is a glucotriose and a partially-defined glycan. It derives from a nigerose.
25244582	9.118019 20.17778 7.136572 -10.469781 7.9604297 -24.417496 -5.1406317 18.49905 2.7546854 14.254298 18.573254 -16.797718 -1.435864 5.2850795 4.329484 -12.81712 3.6434557 1.8160207 -33.18327 10.310389 -23.41249 -19.078228 -17.68956 -21.688547 -16.963474 11.439621 4.03969 19.481415 -10.780453 -16.969955 -0.7414563 -4.832855 2.100745 17.56937 20.61643 10.187534 1.0845989 25.13707 -1.3098313 8.78118 -14.89431 -5.2882624 -3.578298 -8.856487 -21.292542 0.99508065 6.7603145 1.0123158 -4.0646563 9.839516 24.96466 0.4545542 15.971645 12.930683 20.211866 -9.106496 4.146667 -3.4457412 -8.758124 -12.708157 4.772295 -16.645035 9.075849 18.189451 0.951332 -0.6701422 6.690304 0.52271634 6.457975 0.8505728 -0.029277304 5.691229 -20.688208 9.842721 -2.8705478 2.1954916 -17.726545 9.182496 6.1555967 5.7357845 -11.256896 -11.893285 -1.317668 10.203823 3.4110508 -2.2172642 14.270588 9.989088 20.427555 -10.859337 -2.673778 3.3069575 8.639992 2.1380954 -7.199953 -0.060338438 15.721853 -1.7761894 8.585893 7.5686407 11.908182 10.97839 -12.257366 -1.1609974 -7.561972 -0.22737947 2.3728178 -1.4904307 9.659706 25.45138 -20.030462 -1.2250261 -14.9002075 -2.9572186 15.772749 -0.0058633536 -2.8339174 1.2345494 16.572481 16.67922 24.478575 -1.0986832 -28.082478 -1.0394908 12.886052 -29.105043 30.256823 19.714651 -0.17878622 22.739038 18.02932 -4.024758 -18.26475 19.65482 26.453066 0.89371306 10.777912 1.2292227 31.457989 14.028909 -3.8950891 -5.3668566 4.051656 18.35556 31.09328 -28.368284 -6.7778993 30.776192 -25.047312 3.6215587 16.234974 1.642668 -24.635912 2.5785584 -8.387473 6.4424 20.12959 24.709187 28.359062 -10.154918 -17.415579 3.6644728 -22.937647 -14.22913 12.977305 -11.084873 28.207695 15.997611 -20.126429 2.7656717 9.159978 16.078798 9.624262 -6.713145 0.24849725 -7.3456507 28.973385 11.746092 -5.162822 -12.508761 2.4108958 0.3591625 -8.729365 -2.4526992 14.819954 2.603663 -3.8423162 -2.5125015 6.024996 4.2968545 14.909209 18.623493 0.07565585 -2.8913045 -8.347125 4.6971 2.2623124 0.27606553 -0.36713022 -0.9628006 -12.795996 -11.54008 12.44042 18.94543 3.189557 -0.24917164 3.1964931 -2.3505173 12.740924 13.40504 -0.27075702 2.1307986 2.851748 -1.2071023 -0.679101 9.846311 -8.181041 6.284643 16.87041 -1.8912843 -4.128477 -5.5542326 -11.422773 9.044982 -24.828997 -9.493955 -5.809962 -0.5844995 -2.5404575 1.5813464 -2.1712532 13.554196 -8.568043 -8.829492 1.9787228 2.3219628 23.654297 -4.3717594 -3.1076236 -3.0599713 7.1805377 -2.000749 0.5331391 -8.174749 14.1191845 0.66580755 5.3206415 -7.253777 -5.1297507 2.5845356 16.212141 6.576265 5.1627626 0.7228795 -1.8612584 6.7520113 7.38479 -22.383224 -8.401317 -6.9140987 -0.0146969855 -10.562849 -2.846897 -5.7473097 9.921693 -4.18353 5.138257 -0.24552199 13.556263 -7.488333 -2.9799604 4.166055 15.301088 0.77438873 21.506727 9.841572 -2.690422 -15.246954 4.2965956 1.2097825 0.037124626 -8.13868 -10.639985 -1.2069174 17.568815 -6.276234 0.5767521 -7.9602995 10.53604 -1.9362403 20.931398 2.3167152 17.038013 -5.8591127 6.0957103 -20.075583 -0.09597451 8.736761 8.044586 10.314014	Myristoyl-CoA(4-) is an acyl-CoA oxoanion that is the tetraanion of myristoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a myristoyl-CoA.
5460281	1.44553 -0.30590606 1.8374228 -1.4399348 -4.281004 -3.2746103 0.95442265 1.9676275 -0.1615905 3.954294 1.2870724 -0.19483519 0.53202176 -1.2369616 -1.0123937 -2.0942075 3.139607 -0.7255597 -2.3357587 0.9103342 -3.9116213 -3.2210455 -0.8856049 -4.270581 -2.2036545 0.63848233 2.24386 3.9770997 -1.9193237 -2.461784 -2.6817381 -2.2927895 1.3984257 3.4968512 1.3593907 1.9809585 1.5573481 2.4863026 -0.52159137 5.7509804 -1.9697995 -0.7089637 1.4580342 -0.44697046 -1.8593621 1.4734362 1.9990069 -0.82001936 -2.177062 0.46655986 3.3466063 0.36851153 3.1994662 2.1455255 2.6864307 2.9393458 1.5966566 -0.8500314 -0.69761753 -0.7174525 2.416493 -2.7555764 0.5845277 1.6295907 -0.43793947 -0.057455137 2.087827 0.4850906 1.567771 -0.802034 1.2689136 2.3665688 -3.9457893 -0.12124899 -1.7487389 -0.77320623 -1.547637 -0.93333006 0.7123251 0.21247703 -0.97378474 -2.270921 -0.20563048 0.41924 1.6069043 -1.3072069 -0.119799726 4.0073323 -0.07677245 1.0602725 -1.1686354 0.93333274 -0.26602277 1.8455017 -1.853494 1.696036 1.5974855 0.44298932 -0.47619286 0.16715972 1.896926 -0.18222672 -0.4164444 -1.2708362 -2.228122 -0.7334042 -1.926293 0.7262565 1.5746632 2.7277362 -1.661657 -0.92373353 -2.8694484 -1.2420789 0.41233438 0.61094445 0.84933376 -0.46251056 1.0243813 0.86222684 2.0700893 -1.401235 -1.2725217 -2.1997404 -1.3120956 -1.9118859 2.3012924 2.6502573 -0.037778705 2.723612 2.011692 -1.3918282 -3.1336975 1.037147 1.7059072 1.3264555 1.301512 0.778369 5.264756 -0.0021225065 -2.3467069 -0.7191585 0.1798513 3.429489 3.6857743 -4.720231 -0.85638636 2.488683 -0.24209093 1.0947901 -0.036073297 -1.7733077 -3.2968307 0.16230564 -0.13581838 0.8699135 1.764785 1.226314 2.6780784 0.38592044 -3.3933039 1.6462264 -1.5522916 -2.6277077 -1.3779099 -2.7281291 3.7865076 3.16849 -2.7938757 0.6362157 1.0211453 2.2526193 1.1884388 1.5969524 1.3401512 -1.8570476 3.4386446 4.0223937 -0.06329513 -1.3010554 3.798861 -1.2676724 -1.9613461 1.2021915 0.17334366 -1.128072 -2.5311604 2.1410794 0.48511443 1.7424359 3.5919833 2.978734 1.2010713 0.09815216 -0.9680307 2.8908324 2.1941836 -0.117234826 -0.053361967 -0.67685336 -3.8261013 -1.1678011 2.0483873 3.378649 -2.265671 -0.7266242 1.601766 0.5307938 1.9470122 1.8017569 1.0828273 0.39189386 -0.19717503 0.084166884 2.394641 -0.04327079 -3.5667696 -1.2180871 2.1708035 1.5832987 0.9823214 -0.25828084 -2.2272513 2.0445862 -4.6062903 -2.2451205 0.5486259 1.9857806 -0.91943127 -0.6663272 1.3740063 2.2680469 -1.4983287 -0.17769435 0.9086305 0.6201935 2.8226376 -1.356496 -0.5208311 -0.56758976 2.3685021 0.90210974 -1.0191983 -1.1363183 1.695797 -0.705551 0.44790563 1.701869 -2.1098318 -0.5784896 3.5798113 2.8432586 -0.2225754 1.8578408 -1.9207691 0.17581013 1.8616961 -1.7878385 0.19146094 -0.31312084 1.2404456 -0.48071876 0.26827562 -1.2392967 -0.49978513 0.284852 0.6719829 -0.5656458 2.7669737 -0.82205206 -0.5726745 1.0250559 3.835758 3.8867126 2.7009637 -0.9415767 -0.1841803 -0.34478828 -3.054206 -0.9627964 -3.2889137 -0.08559814 -3.1741993 -2.2433457 2.011975 -1.9518101 0.003748849 -1.4248916 1.9423581 0.95782286 6.558978 0.23884067 3.4554482 -2.5034087 -1.3008611 -3.995672 -0.41592157 2.8667905 4.609926 0.8495371	D-citramalate(2-) is a citramalate(2-) that is the conjugate base of D-citramalic acid. It is a conjugate base of a D-citramalic acid.
72551545	11.260559 27.294462 7.679189 -12.775385 4.9965954 -28.411587 -10.224195 15.67304 -5.427898 20.445297 29.565483 -19.346102 1.9686613 9.315604 7.9498796 -13.21224 9.395146 5.3831415 -40.906662 14.371767 -21.634539 -18.686401 -16.478716 -23.753088 -22.035942 12.410953 6.204098 27.416252 -12.204533 -19.87778 -0.48181498 -8.3108225 -3.2451622 18.444983 32.256813 15.343525 3.784812 26.950956 -1.1384497 10.240351 -11.185263 -10.2548 -6.417425 -8.858084 -24.62711 4.2666802 8.006346 1.417495 -7.031188 12.028206 30.470074 5.3539844 20.706957 15.05326 20.797258 -11.383071 1.6382 -0.088613465 -8.85741 -16.164236 6.6256294 -21.463974 8.375659 24.292986 0.97426975 0.25442925 10.2890625 1.0163438 9.185826 -8.902957 4.8920546 4.7247243 -22.2539 8.882392 -3.0176551 6.8618755 -20.459621 15.617822 10.738 8.268481 -12.480679 -9.045201 1.9258522 18.02242 5.305705 -4.0004177 11.550223 7.546302 26.102386 -16.452023 -1.8299528 1.9102695 14.124587 -0.88594425 -10.402523 0.000300318 12.863443 -0.42653507 6.8384347 7.7751813 14.082774 9.842663 -15.600013 -2.8534644 -10.279959 2.3729897 -0.6159502 0.08136763 12.251568 28.40828 -23.214674 -4.078678 -22.977045 -7.372852 14.524744 2.758931 -11.635306 8.264254 20.59045 20.821993 33.026703 -2.6343606 -20.431454 0.5384185 21.229034 -40.993553 37.045277 29.759268 -8.340462 30.580217 22.491394 -8.277977 -21.126627 20.1619 31.577597 -3.6877487 11.404323 -0.69026774 36.127697 18.248943 -3.6699185 -6.9162083 7.358374 20.54058 34.5819 -35.97009 -6.9018226 35.15231 -28.828161 1.0562202 13.379916 -0.94549346 -32.012165 3.7358491 -7.879775 6.3524885 16.761194 28.236305 34.983875 -13.206438 -22.368294 8.840608 -20.618305 -15.507127 19.174648 -10.02965 27.633213 21.018978 -20.569979 4.5602117 6.1826224 19.24001 10.3471 -3.5397742 1.644597 -4.0602493 34.062855 12.102898 -5.699324 -11.170673 1.5757984 2.8532922 -11.002584 -3.8675015 18.544477 2.2207553 -7.106873 -4.5454473 9.096457 6.9471145 15.484214 23.187132 2.550969 -4.204582 -4.319918 10.733595 8.756368 0.21708305 2.935826 1.3168029 -8.230097 -8.678263 12.971714 15.969852 7.6920686 -1.6781785 3.3551562 -8.933185 16.453499 10.0396805 -1.0771968 5.696199 7.86855 -5.479431 1.8976822 6.7578454 -1.8778805 -0.33616662 18.151346 -5.531173 -6.4931808 1.970208 -13.849246 9.993913 -32.794342 -5.224217 -12.741478 -2.5408425 -4.037405 3.9686587 4.0607433 14.837331 -5.726851 -12.4648075 5.9511375 1.5831252 28.334309 -7.8835545 -10.287656 -11.192711 4.927135 -1.670897 1.1175704 -10.146871 13.26649 4.9912786 -0.20225656 -5.5314326 -7.6352825 12.262383 22.825413 10.173937 4.9452024 2.4384334 1.6801424 2.051128 14.952119 -20.94936 -14.194896 -9.30533 4.307939 -12.3801565 -6.449948 -7.953018 9.514995 -1.6306506 12.685696 -0.44092494 18.974363 -8.525756 -5.0270805 3.9899678 12.224851 1.2634401 20.036577 18.003021 -1.0646319 -11.164331 9.475951 -1.7499626 -4.582456 -0.09772841 -12.543489 3.784624 21.051952 0.461355 0.92987174 -12.665391 13.910665 2.4493258 19.787542 2.5860195 19.366161 -8.22778 8.412436 -18.164774 -1.0925652 10.385616 5.822238 8.990212	(3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA.
64929	-1.5602286 4.0610013 -2.4983022 -2.7903204 -0.96877396 -7.5298967 -5.2041936 3.7417288 -3.5594544 2.5145702 5.461778 -4.9144115 2.0241482 4.5959406 2.335579 -0.9023416 5.319899 1.1002833 -9.796297 3.855842 -5.4758325 -2.577219 2.0019758 -9.139162 -0.2679825 -2.233261 -0.18488882 9.184219 -3.839821 -4.7213182 -2.1737573 -1.2518219 5.9370937 6.4857044 -1.0849158 6.6712894 5.073594 1.8720134 -0.07161039 2.5119727 -3.123078 3.5083294 1.5429468 -6.202478 -2.6786203 -3.2756565 8.621113 -4.757407 -2.7588916 3.2099793 7.3511343 1.6375633 4.9151883 2.931537 1.0743177 2.2136374 -4.0581174 -5.815871 -3.8356993 -0.24252929 1.4718109 -1.2279747 0.23028693 2.706255 -2.2436278 2.1852098 1.3749626 0.040096715 0.27202517 3.8065844 1.1061946 4.582158 -3.0219734 2.9498653 -2.316437 -1.48031 -5.439334 2.9503322 7.1489515 6.3067856 2.155712 -4.014819 1.2100426 -0.6046382 -1.0497317 -3.1349988 0.72877544 0.8242796 6.615764 -0.39047223 -2.2219646 -7.012205 1.3102564 4.654404 1.1073303 1.9484638 2.1696358 -0.36237085 -6.524745 0.3278513 -0.96241415 -1.8101414 -4.18013 -2.743506 2.223882 1.0132891 -2.4001846 -2.7633753 1.9083074 5.1859093 -2.1685927 -5.93842 -6.1041346 -4.153937 3.1248453 -2.282464 5.0878854 2.9081664 -0.3850211 4.2267475 -0.26365608 -3.605466 -2.866261 -3.1101007 4.927696 -4.5224986 5.513814 6.028843 0.27484256 3.9651613 4.847952 -0.17969951 -8.807973 3.184081 4.7903724 3.6665077 -3.372634 -2.2033033 3.1115856 3.6815152 -3.2719247 -1.0402776 0.5516378 3.0126622 10.088168 -10.196002 -2.7861207 3.3244252 -6.301758 2.5736578 7.071222 -6.312423 -9.616667 2.9718409 0.071029484 0.60024077 3.7406077 0.12622195 1.7026379 -5.5720196 -0.88044816 -0.93246776 -4.1180816 -2.768757 2.8983269 -3.2518916 12.092784 6.401223 -5.7094874 -4.145882 1.1371428 0.13844024 6.351982 -0.49585444 3.9146614 -5.185335 6.528305 0.9079814 -5.88881 0.38730007 8.89422 -1.4148017 -5.5154386 -1.2427412 3.6435611 0.825224 -8.303114 2.9566412 -1.7960675 -0.10203257 8.641733 -2.2246022 0.8986125 -2.5192297 -3.5362644 -0.79078627 4.328305 -1.7763944 -0.8049512 -1.038333 -1.8136218 -9.0013275 1.7251836 2.8974342 -0.4831667 1.8209409 0.6058018 -1.9245546 6.8470664 2.6304798 -1.0959496 7.3482103 2.7301247 1.647665 6.409012 3.108195 -4.5270295 2.530175 1.6778787 -1.3510637 4.222506 -7.591332 -8.490334 -2.4134004 -7.7937856 0.4516924 5.0534773 -1.6990191 2.4939244 -2.015665 3.9418952 10.631649 0.773876 -2.6507812 -2.4222064 1.5721356 -1.5643277 0.5486564 -0.62419266 -0.65513706 1.0670034 -2.120126 -1.1845317 1.1247197 -3.2057323 -3.2196074 4.909041 1.161777 -6.135162 2.0864885 2.64406 7.8474708 4.6296797 -0.7555083 -7.096139 -0.16689797 2.9396148 -2.3584518 1.5790155 -5.0924397 -1.7269771 -0.904585 -5.243098 1.306341 -6.3331795 -2.0023544 -1.0324388 1.1365198 1.2649416 2.4812646 2.1892486 -2.5989752 1.8396082 7.857679 10.100199 -6.3484874 -0.2239128 6.090592 -1.7659941 1.0286647 -9.485816 -6.266069 -5.914755 5.3382626 1.4195033 -2.3061845 3.6937003 -1.7807177 4.4084454 -0.13957521 4.504798 1.9763918 7.3166504 -4.646831 1.6031247 -4.588287 1.7612824 3.9300036 2.8007731 4.390561	Fenofibric acid is a monocarboxylic acid that is 2-methylpropanoic acid substituted by a 4-(4-chlorobenzoyl)phenoxy group at position 2. It is a metabolite of the drug fenofibrate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a chlorobenzophenone, a monocarboxylic acid and an aromatic ketone.
3086599	-0.33082065 10.92182 -0.7392814 -7.4929404 5.0918975 -13.417192 -8.899255 8.74605 0.6102732 6.983491 7.0197024 -13.41733 -1.5002234 10.222659 4.630211 -6.752641 3.9693546 -1.3383336 -19.192072 6.3263454 -10.11111 -8.687795 -10.312883 -11.147681 -6.221341 3.3873847 1.3834891 9.105398 -2.9207563 -9.356811 1.3234265 0.09132622 3.5111177 8.38921 9.323534 5.453298 1.2595847 8.604439 4.4789915 0.51430404 -6.7424426 0.7957102 -0.3946638 -2.827594 -8.810707 -2.0449646 5.6880536 0.26960078 -0.7193101 10.696161 8.959133 0.9681765 6.3408384 7.2692537 5.7406545 -2.109271 -0.6406953 -3.198365 -4.464052 -3.818587 0.57615054 -4.880915 4.0810256 4.0748296 -4.575425 0.6467894 1.8312225 2.679317 -0.33189398 2.233724 1.5545285 1.3532106 -10.21306 2.1391146 -3.5315394 -0.64722973 -8.953884 8.301002 5.9621396 7.266148 -4.6773295 -8.261611 1.1863725 6.6972384 1.2465494 -1.0619798 3.7810571 2.823034 9.110864 -7.2141743 -2.7119503 -2.344453 0.9899562 1.2041324 -0.20343709 -1.7106481 2.781782 -0.320372 -3.5281012 0.64594024 0.9257522 -1.5015416 -10.968618 -1.14312 4.915292 1.3478038 2.5200427 -2.069081 1.3542602 8.895403 -9.478626 -2.1910427 -7.305359 -4.4505596 11.718959 -7.0312004 4.307661 5.635375 7.9294796 11.98158 9.697548 -1.8831189 -13.857158 -2.4042523 11.239658 -12.474021 18.002275 9.05408 -3.8860373 9.002673 8.361896 1.7193029 -12.149966 10.201313 17.201178 2.8422105 0.25301778 -2.4385507 16.46282 10.726906 -2.5105605 -4.5486217 3.749091 9.330616 14.498251 -11.337467 -6.884298 12.669209 -16.837385 2.9347386 12.2925205 -2.799883 -15.869115 1.6580844 -4.9067793 0.6834241 13.223431 7.720406 10.997033 -9.416411 -9.359628 -1.738239 -11.521633 -7.81992 7.8934755 -8.510484 21.331903 8.077541 -6.1760454 -2.0543683 1.7120914 -0.22212172 10.67936 -2.876858 3.161955 -3.1656904 9.965664 3.5652099 -5.2562766 -1.8122417 4.6525164 -2.051433 -4.6799407 -1.9838101 10.662543 -0.05738078 -4.0705595 -0.5953847 0.058761284 -0.8594992 15.014589 0.6066143 -1.5771177 -1.6020615 -5.3551674 1.7904799 -0.66127485 -0.75704527 3.1629932 -2.6239467 -0.5889919 -9.3409 4.0913453 10.11172 -1.0867664 0.791552 2.0509636 -2.7030938 9.279071 6.1014276 -0.47870636 8.125093 3.3500447 3.976512 4.019497 8.104216 -2.960936 3.7605438 0.5318049 -4.1192074 1.1037209 -13.694934 -10.611087 3.0351706 -11.642076 -2.9339528 2.26516 -4.251965 2.0235815 -3.6509647 -2.3032594 6.8812947 -2.125469 -4.7113566 -1.5800248 4.498797 9.165461 0.51713836 1.460613 -0.6215143 2.349912 -7.219312 -5.055137 -0.7357513 3.4191067 -2.9803274 5.37706 -3.2625868 -4.326384 0.40674266 9.205745 6.6406107 4.4039116 1.9269774 -2.4641783 3.948562 5.771858 -12.096296 -3.174057 -7.8460574 -1.6253182 -5.9580183 -5.5290184 5.1485806 -3.3636284 -0.0978525 2.3739412 3.5829718 5.305004 2.5227704 -1.0691004 3.0092478 6.6676526 5.3119173 16.351212 -1.8528906 3.5185246 -1.0420704 0.26188904 2.1143417 -4.1722436 -7.3752885 0.23197651 3.1891732 8.696481 -5.6509337 1.0429503 -4.4009266 7.4135895 -4.199589 7.1060348 -0.97235274 11.247592 -4.2368827 1.1371818 -10.431976 1.9093542 0.75163454 1.0184948 4.151796	CGS-21680 is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and the hydrogen at position 2 on the adenine is replaced by a 4-(2-carboxyethyl)phenethylamino group. It has a role as an adenosine A2A receptor agonist and an anti-inflammatory agent. It is a member of adenosines, a monocarboxylic acid and a dicarboxylic acid monoamide. It derives from an adenosine.
86309012	0.9825008 5.4198594 -1.8475701 -2.3964894 -0.330736 -5.4207735 -6.3758364 0.3721402 -3.6524599 2.3811266 6.047335 -4.449167 0.8579014 7.248239 5.2390537 2.3555527 5.325546 1.4401191 -4.6865335 5.0133953 -4.018529 -1.2642486 -1.3564065 -5.99849 1.0097976 1.4719505 -1.0378717 7.7703266 -0.7723853 -0.93608034 -0.25163677 -0.77070194 3.692957 3.7311153 0.6480577 1.0917832 2.0458221 1.4846126 -0.81227237 -1.19004 -5.107358 1.2597144 3.5945704 -3.120271 2.5620687 -3.2857788 6.369808 -4.929411 -0.24581432 3.49368 4.53422 -1.5903273 2.2987237 1.0151553 -1.4364402 2.765395 -4.7418776 -1.1085627 -4.141027 0.17221811 -1.7311107 -0.45928663 -3.192834 3.2614548 0.68534 -1.4032855 -1.4951757 1.3363222 -1.6461527 2.4610374 0.97191894 3.337567 -0.7587631 -0.7328796 -0.24380437 -4.5314794 -4.876994 7.204927 7.0688896 4.8610673 2.700513 -3.015051 0.39845556 1.4630666 -0.45197436 -3.6893792 0.59554195 -4.3874826 9.592246 -2.9988415 0.086735904 -6.2937584 -2.158786 1.1544197 -0.12117492 2.5245087 -1.4866691 -0.026359893 -5.557491 -1.2754945 1.6360772 -8.153336 -6.9309344 -1.7024997 6.2743382 1.1468074 -2.6976109 -4.923581 0.5581212 1.435611 -2.1723244 -2.7498147 -0.8033483 -1.2624906 7.156933 -6.6229324 2.1826491 -0.6204993 1.5044097 5.3161306 1.9726231 0.23259683 -4.141767 -1.2682909 8.908358 -7.1440396 4.6900196 3.6880717 -1.9720496 1.612823 1.8476717 0.8503983 -8.103533 0.70542234 7.754739 5.901896 -0.38247192 -3.45993 1.7918521 4.8330007 -3.482496 -1.1150956 0.9744793 4.1552563 6.198557 -5.1415105 -1.7976979 1.2890501 -5.5157404 3.3412476 5.763796 -3.3284695 -10.276285 0.76404995 -2.2672374 0.5957433 5.024991 -0.45813447 -0.89120317 -6.9876046 -2.5600162 -0.34129593 -3.9060159 -2.2620888 2.0172439 -2.4227562 8.95983 2.8820534 -2.2688959 -4.7917576 -3.4669394 -1.8660684 5.6426277 -1.4359126 1.90534 -2.5704293 0.1307194 2.2182899 -4.4168053 3.8039722 4.5860415 -0.19584917 -7.143448 -2.465858 4.245581 -2.364434 -4.5099387 1.7117856 -2.4445553 1.5618947 5.3480325 -1.5928236 1.3055954 -1.0689027 -6.5103407 -0.5582762 4.8262286 -2.3225749 -0.6825693 0.14449647 4.5758543 -7.4261827 3.414583 3.106393 0.63263345 0.022046909 -0.57055694 -0.98005885 2.5440207 3.8481703 -0.85084486 5.6465816 0.45384988 -0.9251404 4.8851023 1.0430262 -1.5860795 0.5847747 -2.0448852 -2.6269555 6.0933785 -8.236519 -4.0926194 -2.6901827 -5.309052 -2.788324 5.7169 -2.8393266 0.21399195 -3.5013876 3.0082402 6.2947426 3.9735148 -1.3803241 -2.4574838 1.3380508 -3.307468 1.7119858 0.106648885 -1.8329922 -0.18246019 -6.6697216 -5.435772 1.696565 -2.3751554 -2.7281473 2.7614698 1.3797548 -2.6495485 1.3296131 1.7731183 8.057474 3.2026033 0.40316212 -3.1074755 0.7708925 4.1937428 -6.4039793 1.3455732 -4.3578415 -3.3251798 -2.3345 -5.049998 1.6321881 -9.698313 -2.3924816 -1.8293931 0.9276749 1.6471069 4.948908 2.046164 -2.5134108 0.32192346 9.679262 8.014804 -5.6808004 3.014456 4.138636 -2.1149719 -1.8062425 -9.119603 -7.052071 -5.463652 4.4774704 3.9571295 -6.03802 1.819847 -1.0840983 5.8734436 0.49007168 0.21326038 -0.1304287 6.3663583 -0.12688325 1.718658 -4.6802797 3.0100312 -2.981245 1.3726034 3.684693	(S)-SKF 38393(1+) is an organic cation obtained by protonation of the secondary amino function of (S)-SKF 38393. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-SKF 38393. It is an enantiomer of a (R)-SKF 38393(1+).
25125248	-2.6931064 5.886618 -1.1056591 -6.4555674 0.1941078 -11.103832 -2.1982734 3.9022832 -4.805742 0.14466861 4.3719325 -7.4200387 1.8106539 1.1748161 0.74263877 -3.7168422 0.5934989 0.5238501 -10.865316 7.2113853 -8.238867 -5.578295 -1.3137784 -7.8164973 -2.390739 0.0377464 2.925289 5.501517 -4.608393 -7.363801 -1.4944048 -3.8589163 2.770489 5.708911 2.261642 6.3114567 1.0325799 5.4931526 -0.20486099 8.552155 -2.944382 1.8331536 -0.8859006 -2.2726164 -8.98353 -1.7580951 3.7982144 1.4937254 -2.720786 6.3037486 6.970224 3.236633 1.4852517 4.8562536 2.8643255 -2.2421327 1.7963017 -1.5661987 -2.8990574 -2.4620187 -2.0099134 -2.7931979 6.2118406 4.2870817 -7.3976088 5.8754754 2.4251122 2.808702 -0.17531838 1.8532805 0.50038373 7.4004793 -6.6063056 -0.5168903 -4.2225533 -0.37622696 -5.9631963 1.0536947 2.8608327 10.446477 -5.0770144 -4.455037 -1.5360663 5.279295 2.3049488 -4.038914 1.1805179 2.8724127 5.797143 0.3176939 -1.8693416 -1.330237 -2.209416 5.366387 -0.38139406 2.320878 -0.12092745 -0.78042865 -8.749771 0.36793596 0.28161454 0.1777206 -6.1199903 -5.971507 2.1644032 -3.9021552 -1.1365675 -2.9270954 -1.2208967 4.396935 -3.7473745 -7.99413 -7.4732337 0.57318544 3.9295769 -4.354899 6.1678047 5.648153 2.2869103 7.804502 2.212374 -1.4244026 -7.212558 -1.0164558 7.2623763 -7.755233 9.523167 10.228883 -0.16561262 2.6222796 12.177553 0.84267604 -9.461408 6.4523563 8.990485 -0.10329287 -4.2370677 -5.2806168 10.684919 3.6227503 -2.9488578 -2.1530607 1.33792 7.3499165 13.127356 -11.23613 -1.8909203 3.8322945 -8.057516 1.9854214 6.442492 -2.6012404 -11.462694 2.8285358 -1.1782551 0.14783919 8.355299 2.327992 5.9043374 -7.196276 -7.591665 0.9186825 -3.5964296 -7.915727 3.4615736 -9.024506 13.577242 4.2813926 -4.1319847 -1.4352891 -4.007729 3.5584824 5.748472 0.023432344 1.3335996 -4.27299 11.595821 7.068827 -9.888212 -10.795439 10.661671 -3.5359344 -6.1606207 2.2440927 8.267569 2.2199683 -7.152528 2.9226508 2.382073 4.026486 11.833433 4.5293703 2.4650881 -5.686594 -5.3412156 0.98998255 5.4457293 1.8247426 0.1828539 -3.7101295 -4.156135 -9.093023 3.2040412 4.148608 -1.2527641 -0.40974158 5.8590093 1.7622235 8.127938 5.6192 1.2158086 5.216476 1.1207229 -0.6081446 6.287483 2.7377777 -8.083214 1.2814535 2.9455955 -1.4396248 0.30832136 0.090195656 -6.42957 1.6671762 -11.619243 1.3214729 -0.52971077 1.2701517 -4.0051627 2.49116 1.210347 6.372543 -4.8479543 -3.4903152 0.8898231 1.5392623 3.025002 -0.102965295 -0.8409271 0.4393689 4.2599745 -1.8876239 -2.5970027 -1.2854472 2.0439239 -5.7985506 -0.09231776 -0.44822752 -5.925418 3.504709 7.391657 6.171615 -0.47816947 2.4843142 -6.7872024 0.6736542 8.75439 -6.434023 3.625271 -2.7489078 0.48861045 -6.5449157 -4.419198 1.2970741 -2.8534236 0.5621771 3.3678725 3.4188678 4.897214 -2.043729 -0.43319827 -0.23366949 3.3217971 9.416796 10.974838 -4.108194 1.3690538 2.7965512 -3.8029387 -2.9476256 -7.532365 -3.6163318 -2.892828 6.454739 6.774656 -3.3905435 3.6267214 1.30418 5.636495 -3.4663236 10.274781 -1.2649959 7.7702274 -5.9208727 -1.3198246 -6.157437 0.56733245 0.44742543 5.330011 4.4993196	Trp-Ala-Asp is a tripeptide composed of L-tryptophan, L-alanine, and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-tryptophan, a L-alanine and a L-aspartic acid.
10484681	7.001031 9.670279 1.0581441 -4.699496 -7.7911997 -14.700972 -4.447289 -1.1857007 8.850972 11.021163 10.395691 -11.731408 -8.212538 16.046282 5.353897 -3.2576568 17.641619 -6.814447 -25.04443 9.377843 -7.8027296 -21.488434 -14.137082 -1.3545365 -16.79295 5.1178885 1.727084 22.440228 -0.43247792 -11.615966 4.9067717 -0.124638185 -3.0607495 11.984243 22.80092 -1.3429811 -4.306832 10.32402 -5.8957367 -1.33737 -12.452401 7.582836 14.15215 -6.3696184 -7.1057787 -3.7183206 -0.30137998 4.361075 -1.9323845 16.314693 10.68888 -8.448242 10.303467 1.5646995 10.411374 11.576184 -2.7465036 14.66288 -4.293608 -3.2054448 11.82534 -14.446077 -1.8487903 21.850105 -8.44259 -4.355303 8.711133 7.4694767 3.9315557 -9.423761 -8.716484 4.8331995 -16.25976 1.1745139 5.8270626 -6.682036 -9.337214 19.762419 4.331262 8.878218 -8.882257 -3.7615485 -3.9428458 12.691709 5.9120846 -9.404639 9.360091 -4.6500196 19.758038 -6.0564976 5.435851 -4.06596 -5.437729 2.7853382 -1.9414779 6.3846664 5.3386593 7.4902487 -6.3472543 -5.4440765 7.853605 -12.529747 -14.185902 1.281503 11.232553 10.059893 -8.51423 -10.260806 -4.781151 13.672691 -13.0836525 8.437388 5.0436754 -2.863753 16.892233 -10.728797 -3.7758088 0.503222 12.375961 15.590119 8.158461 6.599952 -10.219806 -2.6374385 12.639483 -26.154924 20.331131 9.696209 -9.900716 14.260168 3.0710435 2.6232843 -16.874659 11.365833 22.16186 5.697205 7.240128 4.14579 20.347176 14.801753 -12.049421 -0.9727258 2.1516862 7.067684 12.732167 -14.51698 -13.356827 14.051597 -11.75524 -1.5902367 -3.4272385 -0.24934493 -14.144483 6.381295 7.286219 1.2608664 13.52787 12.5240345 19.530184 -8.17052 -15.588524 3.3202448 -9.394039 -7.4153013 -12.060651 0.68439496 27.682556 7.2541547 -14.57252 -4.868267 6.0656896 16.204126 3.4143896 1.3548112 -7.8547854 -3.6194034 5.497465 16.762812 -6.621082 -1.6825986 -10.89811 7.2579694 -15.101654 0.7897525 6.775344 0.6741839 -4.7428813 -1.1454074 6.5893188 4.221635 11.745871 10.24946 5.393309 -5.2904444 9.457796 3.5428436 11.366118 0.51649034 3.9178665 6.4198537 3.9940348 4.8516746 8.45367 18.09795 7.0843954 4.0544834 7.113232 -0.06604372 4.831408 10.59055 2.4833074 -4.6769986 -12.837123 -12.770326 -0.6428038 7.128506 0.015651435 -3.3464885 4.9939303 1.6628563 5.267516 -8.35995 -6.606274 5.065859 -3.8868723 -14.647011 -10.03521 5.9900293 3.1270525 13.478894 1.1565766 3.4127436 5.245422 -2.762451 3.1011527 3.2804358 12.575328 -0.21765837 -11.885575 -16.638971 -8.184806 1.4515299 -7.0811205 2.396031 -2.2969298 -0.86651695 -2.5467958 2.7327657 -7.924369 -8.176604 4.8652654 3.2999349 -6.8605695 5.1234846 3.5553162 15.114433 5.264427 -10.822785 -1.2142 3.8348734 -12.567873 -0.59600616 -4.525415 0.7722699 -2.0762641 -6.5453486 5.4295506 1.1169081 11.034904 -5.130558 1.3322202 -4.9442835 -4.7182 11.183721 18.31134 7.85945 -3.106187 -0.8394915 0.28194582 -3.4346426 -12.35136 -4.8510942 0.39763317 2.5675178 5.9654684 -10.54175 -18.864756 -2.8586204 18.92108 7.518186 10.3670225 -5.267221 27.738432 0.9099255 -4.8192844 -25.089758 0.4049927 -5.669525 6.6258683 9.885618	Cumingianoside F is a triterpenoid saponin that is 24,25-epoxy-13,30-cyclodammarane-3,7,23-triol attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a beta-D-glucoside, an acetate ester, an epoxide, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin and a secondary alcohol.
5281695	-4.07402 2.4146688 -2.0514932 -1.7534182 -0.121251404 -8.123278 -6.211509 0.6091702 0.7239055 0.37813008 10.368342 -10.398748 -0.81526697 16.549967 8.104811 -0.061032727 6.0663204 -0.55199486 -14.188478 7.742714 -3.2207973 -5.4702644 0.99597263 -5.6019053 0.18797527 -2.1810796 -2.1825578 10.40194 -2.6200876 -2.0492287 1.8489809 -0.7365496 5.556437 4.8164606 2.1507797 5.2662992 -0.2957883 2.2432492 2.2871506 -2.7806432 0.45172358 4.08211 -2.9134858 -8.8340025 4.465197 -5.74167 8.939049 -6.8448195 3.9275196 7.291615 6.875699 -1.8316059 3.6298985 5.4807 -1.0436174 2.589414 -5.6745844 -5.074428 -5.268016 -2.9131365 -3.763779 -2.8184638 -3.932342 3.8692877 -0.26496667 -2.567576 1.4513121 1.7971885 -0.26120675 6.008622 2.9054074 -2.69609 -1.041106 2.3956463 -2.7374747 -4.3874784 -8.937548 13.358359 8.685991 9.29932 -0.8983342 -6.238723 -0.37685835 -0.49785906 1.7588114 -0.9828232 -2.6454716 -4.4138136 12.720636 -4.103778 -3.1548452 -6.998598 1.3512422 -0.006397754 3.8744476 1.9089203 3.0282078 0.023370668 -2.5966573 0.0043233186 -0.4840165 -9.108945 -8.030816 -3.3422003 4.701024 4.1437554 0.63562536 -7.8468165 3.0708115 0.22104123 -5.542791 -2.0382566 -5.640489 -0.7719701 8.208443 -3.844783 1.4629853 -1.2468119 2.9652095 6.3536716 5.3446956 0.9240361 -4.768809 -1.9260772 9.173894 -8.635334 6.9425526 4.6630673 -7.61294 2.9622138 4.0082827 2.2301693 -9.558083 3.2080865 11.234237 5.898697 -1.8433982 -3.180665 3.4414659 9.004892 -4.4257207 -2.5753999 -4.010336 5.416671 11.726274 -7.6200213 -1.4050182 0.97453415 -6.17179 0.90058094 9.161163 -3.2398503 -15.768004 4.096507 -4.765407 4.000601 6.8461804 1.1127855 2.1181238 -9.250146 -5.375239 0.9989461 -2.3985543 -3.7749915 12.715168 -4.4627724 12.685644 8.096329 -3.729798 -3.9817533 3.1021643 3.5320861 6.3384604 -2.6095695 1.9731004 -1.7970097 5.337071 1.6511717 -5.3127346 2.0164895 4.7825556 -1.304542 -8.373897 -4.2369456 4.429096 -3.44856 -7.3598905 4.638756 0.10874791 1.0148618 4.204485 -2.151684 1.7407596 -0.3879247 -6.197327 -1.2521996 3.2865472 -3.4899673 -1.4077406 -1.9231224 1.8403774 -7.8827524 2.684704 3.6363869 0.43468347 -0.22321078 -2.2988708 -1.1292143 5.0357647 2.6101763 -4.4498444 5.8740654 0.2384467 -0.3026517 4.340023 2.2389631 -1.3744619 6.8002596 -1.1641884 -3.881617 3.2167783 -9.598931 -6.044322 -1.3767116 -6.8511076 -2.158444 10.27106 -2.9947765 2.7259014 -5.462171 4.769619 10.78738 1.2235001 -3.3154554 -3.8271704 -0.17728862 -2.7110736 0.016785048 -1.5437835 -2.7010787 0.29800802 -6.1610403 -4.3785934 -1.2861763 2.3427167 -1.5807124 5.2653484 -1.065283 -2.9760163 1.4053544 -1.6012381 5.1690755 6.6603537 -0.5721546 -4.158197 -1.2096283 2.2614055 -7.370028 2.3818603 -6.597018 -2.1513634 -6.3309445 -5.735146 5.6037126 -6.7975187 0.018046528 -2.1446176 1.2036731 0.40977436 5.669058 5.4352093 -4.4352427 0.37214583 10.919087 11.601395 -1.811302 6.256779 5.413564 4.153046 -1.5955448 -11.781164 -7.9082046 -9.196867 8.55466 6.6508284 -5.784057 5.3928576 0.29218942 7.5358715 1.2007164 1.0372229 1.0848309 9.924254 -3.3742325 2.9942443 -4.9392247 0.51097924 -1.3007101 2.502744 6.6549945	Santin is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 3, 6 and 4' and hydroxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
6328269	4.154009 4.380067 -0.2827394 -0.09517472 -2.7304964 -0.22310746 -1.7737627 1.2668555 -3.810971 5.5479712 9.472705 -5.723051 5.235535 1.5938499 -1.3397381 -5.2513204 1.334111 -0.045052025 -6.735512 4.0449295 -2.758599 -0.55388695 -3.608753 -1.0997518 -5.722821 -1.0480185 -3.6146255 2.8991756 -4.6325994 -5.8281164 -2.1711562 -1.6310747 -3.0554245 7.038889 5.38521 2.0678747 -0.8574047 4.7833595 4.094195 2.7840083 -1.5049949 -0.41349718 -1.5524076 -1.9172238 -4.4222875 0.935554 2.3205702 -3.1658642 -5.6316442 -3.2668953 8.011222 -1.1313727 1.5512671 4.920286 3.624104 0.650983 0.5441538 -2.1945817 -3.2628374 -1.3930608 2.6072745 -4.580735 0.1806212 7.4087534 0.26451683 4.37708 0.8615259 -0.38541377 0.3825447 3.2617486 -0.046439275 -1.5187446 -5.5086966 1.37424 0.17587279 0.036214605 -0.90085304 0.48389784 2.6550205 2.3820615 -1.3498828 -1.3859432 -0.29008794 5.816366 -2.3170443 -1.3187526 1.5313855 3.5989141 6.7250967 -0.6374873 -1.7989168 2.235637 0.057628304 2.3290262 -3.627593 2.187782 6.923084 -2.6643217 3.2250743 1.5501504 2.5871477 0.6483543 -2.1593983 1.7281419 -5.293008 -0.24524496 3.8305058 -1.2139086 -0.8576851 8.57507 -4.1825147 0.39121446 -5.0968914 -0.43979675 -2.9798794 6.4927864 -3.1590545 -1.7506374 2.7664752 0.52108663 4.1210914 -3.1197295 -4.402524 -2.597661 2.1993747 -4.942698 8.123728 1.9850003 3.8663614 5.632035 5.1550417 -2.8766894 -3.6398168 4.15684 2.7063038 -0.72527385 6.11079 3.1857831 5.0983996 1.2091483 -0.043990985 1.9430424 -0.84336877 0.06537214 4.1865067 -4.2710247 -3.56434 6.251459 -0.70837975 0.04084763 -1.5259101 -0.7205583 -4.4176073 -0.31594878 0.39271194 1.212019 0.7570888 4.341279 5.830298 0.0063447915 -2.7007966 1.1325313 -7.9803843 0.6918071 3.3459802 -2.208882 6.1738095 5.6268997 -5.8664613 1.1530162 4.7412186 3.6517115 0.57004964 1.6020575 0.68768287 -0.7299917 9.378405 2.8089108 -0.3242623 -1.78584 -1.6354636 3.5131214 -1.0826163 -1.8749461 1.3341833 1.3983989 -5.3043113 2.4790938 1.8753664 -0.8115855 4.10909 5.9990582 1.8620846 -1.551481 1.5416235 2.1868002 3.916467 -0.57439715 0.9507838 0.4635684 -5.256851 -2.4157107 2.2947745 5.615824 -0.68330777 0.04868059 1.3528352 -1.0662259 2.807205 4.6771097 -3.522304 2.409291 5.159881 0.60807383 3.6280956 1.0767059 -4.423285 -0.21805698 5.254102 1.7129049 -0.517608 -1.7369701 -2.1194127 2.8141992 -8.865816 -1.3342001 -0.082219966 -2.407188 -0.09721453 -1.3091736 2.7291896 4.3857527 0.77482444 -3.7569778 3.387286 4.7361884 3.5156877 -2.2995834 -0.41667667 -1.5713533 1.5111833 0.25253645 2.4532206 -0.29368448 -3.1032634 -3.740051 5.1678424 -0.83327436 -3.7137418 1.2501464 2.0116107 1.8081087 3.2719817 -0.39970136 1.9727705 0.4369965 0.34041184 -1.0528071 -0.11499448 -2.3196955 3.037862 1.2364881 -6.100323 -2.4618325 4.626159 -3.1305914 1.9744058 0.38089722 5.2934074 0.57254064 1.3894118 0.6028751 5.2709413 1.3098441 2.8411927 -0.8347752 1.8606064 0.7715156 2.7549372 -2.6900425 -0.1810785 -3.1518383 -5.9958525 0.82100344 6.4975286 2.0230844 1.7919607 -1.7492231 -0.7564426 3.0412836 7.385035 1.3242702 3.027157 -3.469117 4.087908 -2.5842721 -2.5014763 5.2333136 0.6428298 0.9877655	Fosetyl-Al is an aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara. It has a role as an antifungal agrochemical. It contains a fosetyl(1-).
25200896	0.41044027 3.3450186 1.214505 -6.9811287 -0.87897503 -6.8309045 -1.0794756 4.7472725 -3.0910764 2.9343376 3.2832816 -4.601156 1.0551945 -5.603983 -2.5771847 -6.4277725 -0.7077684 -0.6585238 -5.128715 2.1519651 -6.5461435 -6.1794033 -3.9423287 -7.6220818 -1.4303384 4.3352027 4.9984155 3.257381 -3.362933 -7.3446274 -2.826841 -6.08654 0.7690064 6.0784364 2.7562366 3.083056 -1.2714124 6.247167 0.9432761 9.788257 -3.9877167 -2.390767 -0.10854076 -0.6685092 -7.654565 1.0356033 -1.1299921 1.7080903 -4.0520406 3.9711778 5.896411 1.7175007 3.0275173 5.0893893 4.868121 -0.71254927 3.5698576 -0.87630886 -1.2121227 -1.4854075 1.2280889 -1.8970205 3.2521229 1.7573959 -2.4981189 2.631943 3.986861 1.0736014 1.6712155 -0.18326351 2.523986 4.492148 -6.7098126 -0.20096558 -4.7081113 -1.7342632 -3.4886994 -1.6935593 0.13819724 3.9283214 -5.7711177 -6.745522 -3.9838245 3.2923896 3.7942083 -2.2419598 -1.4564049 5.37735 2.144363 0.4965092 -1.3444667 3.4309027 -0.89335775 4.4258637 -2.0708487 0.30037877 1.9603019 -2.12314 -2.276843 1.1270813 3.0595853 1.3300859 -4.0685496 -3.1389537 -2.7242796 -1.4209539 -0.99398214 -2.3096619 0.44673315 5.3265944 -4.4834905 -1.3404171 -5.0363703 1.6021762 2.6534832 -1.2663988 2.860336 1.5647349 1.3018814 4.817298 4.954404 -2.0168495 -3.5956447 -1.6518227 1.0957711 -5.651427 6.846972 7.231322 0.3925433 2.9743805 7.8557487 -1.4798355 -4.093683 4.6546783 4.003757 -0.9042409 -0.718327 -0.98937017 11.303255 0.10177657 -0.092938416 -2.0862455 1.425262 6.6771345 6.84095 -7.9840574 -0.9690066 5.1388807 -3.8546197 0.8705699 1.7450851 0.3941907 -3.7353501 0.07213516 -0.8281884 -0.32709143 7.248615 3.0826895 6.3704977 -2.115356 -9.93503 0.7863853 -2.3874316 -5.724744 3.5574756 -6.739942 6.3007245 4.1870966 -6.158752 1.8153337 -1.171181 3.3745766 1.2290913 1.2321064 0.8989323 -2.8847692 7.446654 6.3725734 -5.3162813 -9.61636 6.168377 -1.2441112 -4.209224 3.6076145 3.690085 1.7111478 -3.4850247 1.5827161 2.3570538 5.2636647 6.8910856 7.5805926 0.36389863 -1.2345583 -5.467577 1.2520427 3.3949907 4.0018153 1.576816 -2.1719859 -6.729082 -2.9289908 2.5834215 6.258583 -2.091773 -3.4329512 3.6895216 3.6264415 2.9664004 4.1966925 -0.85652727 0.3613128 0.8194889 -2.9554954 4.266289 0.6366237 -7.212956 -2.4999952 3.30956 1.5060847 0.8769157 3.5080855 -5.3358393 3.6384373 -8.659991 0.5162438 -0.3684461 1.8278737 -5.639555 2.454411 -1.4368933 1.4589654 -7.2497826 -3.5101192 2.6945992 2.1700215 6.3464446 -1.520007 -0.09451243 1.2723901 4.53968 1.203916 -1.4569546 -1.782977 2.4082031 -3.7411964 1.2536392 0.52973324 -2.8155143 2.41406 7.869609 1.5180742 -1.2615649 3.1439774 -2.4566016 0.514346 6.995743 -3.8596573 0.73688567 -3.7520971 2.7866478 -6.18846 0.115930215 -0.81975585 1.5297467 1.6024792 1.4671624 2.6167898 6.163188 -3.919811 -3.5926993 1.6417876 6.8167524 5.387649 4.1645193 -0.02982875 0.45538908 -0.8625339 -2.2944038 -1.3233109 -4.256941 -0.0014944375 -0.85015553 -1.7326176 5.8180704 -0.09082274 0.90818894 0.00235584 3.194917 -1.8126516 11.071493 -0.31581128 3.506007 -1.3490719 -0.44361728 -5.6773295 2.0630894 0.9291675 5.9672656 3.1274235	N(2)-(3-carboxylatopropionyl)-L-citrullinate is dianion of N(2)-succinyl-L-citrulline arsing from deprotonation of both carboxylic acid groups. It is a conjugate base of a N(2)-succinyl-L-citrulline.
25229585	7.607045 23.057365 5.1357493 -12.180254 9.961626 -28.309444 -3.987182 20.480938 0.7249378 15.259735 18.032492 -22.185152 -1.1890024 5.2452555 3.8205466 -10.913997 4.5189033 4.223637 -40.1995 13.358025 -24.722149 -20.902905 -17.925274 -28.218548 -17.833645 14.1795225 4.645806 24.18502 -12.227421 -17.489307 1.585044 -4.1246486 2.434365 20.558645 24.171326 12.913249 -1.5743757 31.682938 -2.7012477 9.631797 -15.030893 -7.476461 -5.8688993 -8.925258 -28.026136 -0.85325396 4.1636314 3.5281348 -2.1920917 16.795876 25.568113 3.5878627 16.689009 15.377693 22.207964 -12.358228 4.9323163 -1.5015502 -6.952036 -15.981906 2.6373286 -22.881922 13.291991 27.94422 1.6222486 -0.8195158 4.4226723 0.25303528 7.221333 2.5768588 -0.17470147 5.12446 -24.1759 15.927854 -2.502562 3.7767713 -17.236816 14.53208 6.442666 7.4522543 -15.489407 -10.844957 0.17833212 15.191672 4.218058 -3.9886622 16.536898 9.159342 27.284071 -15.074163 -1.9523523 4.542084 12.128078 2.158998 -4.6558924 -1.5592059 14.672989 -3.193241 10.979793 10.880446 15.474355 14.017702 -16.316256 -2.85625 -8.531635 2.7159998 2.739338 3.352786 10.386733 30.154394 -21.974136 1.8594732 -18.85067 -3.7797298 15.259388 -4.6216416 -3.9671378 5.9036846 18.651026 21.905096 27.130705 3.4125347 -32.807014 -1.1428831 13.6109085 -33.11799 33.875774 24.31577 -3.3129773 24.950634 23.814741 -5.7754116 -20.957003 22.917793 32.273273 -3.2890368 11.975145 3.529496 38.537537 13.994465 -8.862543 -4.4803133 4.75979 20.928492 37.2283 -35.62727 -11.544404 35.53609 -30.780859 5.7941384 19.67121 -0.14069468 -28.952333 7.3502803 -13.45129 9.835889 25.664822 30.354504 36.40785 -11.652728 -21.78314 2.7433867 -27.585196 -16.529043 15.512919 -9.157569 35.608246 19.705505 -18.68717 4.5768514 10.021644 20.008793 11.047581 -6.081475 -1.0742121 -6.765335 36.60471 13.73623 -14.69852 -17.295332 2.5548651 -1.5437312 -11.029219 -0.6959828 22.297363 6.471164 -3.8776922 -3.8473897 8.969482 7.3942423 17.627583 23.203398 -0.50171727 -5.081177 -5.625486 9.411944 2.667431 3.0938456 2.4705474 -0.64629877 -14.392688 -11.595575 15.402985 18.581533 5.213083 -5.1124315 2.9855206 -3.612853 11.863782 13.675181 1.1909485 3.6580603 5.594346 -4.9296613 0.42095417 11.046744 -13.194124 7.2095327 20.351528 -5.959939 -7.1532087 -3.4122462 -11.649268 12.424979 -33.78206 -8.236961 -11.0238085 2.3362057 -4.8883224 6.1483674 -0.89217705 14.30326 -12.408176 -9.255872 0.11606109 1.9869882 28.067535 -2.7484012 -7.450604 -3.5915294 4.8971496 -3.381562 2.2704527 -7.726947 16.31396 1.9249511 3.449615 -12.098508 -7.922375 5.419396 19.653276 7.0851665 3.9140856 3.7089636 -2.1697037 5.3421626 9.803388 -27.807947 -12.138117 -5.942913 -2.2142937 -14.677238 -4.4032173 -6.914643 11.936865 -3.9597273 9.202154 -4.697719 16.16333 -9.246799 -4.9094367 1.6275388 12.676358 -0.53641474 22.61051 16.065376 -8.185832 -17.999186 7.2091084 -2.4408238 -3.6091783 -8.064282 -10.494883 -1.635299 20.410007 -6.3199215 1.4992937 -6.3073006 14.544462 -0.7025058 20.965805 -2.079592 20.248177 -6.2351985 5.279366 -25.557566 3.4631293 7.6003165 10.749237 12.568519	3-hydroxytetracosanoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetracosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 3-hydroxytetracosanoic acid. It is a conjugate acid of a 3-hydroxytetracosanoyl-CoA(4-).
5460756	-0.4766654 3.3712397 0.33053643 -2.5842361 -0.8102788 -5.466017 -2.9303992 2.0212529 -2.9507244 1.9305546 2.9205968 -2.667568 0.6257088 1.4193176 0.5979353 -1.8919744 -0.40858975 0.25862396 -4.3064013 2.1518595 -4.619542 -2.3864348 -1.4777501 -4.0240493 -0.5108692 0.42947045 0.7394982 2.7032197 -1.2177712 -3.0044427 -1.780515 -3.0350034 0.5050814 0.41636297 0.20154722 2.1650367 1.6098888 1.3441918 -0.4154753 3.3312733 -2.6207922 -0.16539603 1.8187914 -1.259753 -2.7166169 -0.7974473 2.5300727 -0.7535887 -2.0354629 1.9109823 4.6775236 1.1808195 1.3687229 2.2305994 0.11701813 -0.6348843 0.21040091 -1.9395361 -2.6963265 0.4438725 -0.56541944 -0.57010704 0.5288846 1.1966277 -0.47957075 2.248347 0.20294018 -0.9094655 -0.14580092 0.64549744 0.3083938 3.1415102 -2.2750988 0.22391766 -1.9889978 -0.5444051 -1.5235641 1.3012986 0.6792233 3.02732 -0.19447735 -2.356881 0.69010746 -0.31209671 -0.60346425 -1.6121352 1.6865578 0.5202304 2.705217 0.4259507 0.023031762 -2.7443902 -0.8781636 0.5223148 -0.42405367 1.1592666 -0.4494009 -0.011442192 -4.7519965 -0.29445478 0.19738527 -0.54299533 -2.7458577 -3.123652 0.85548127 -0.24920367 -0.23428828 -1.4859129 0.94958395 0.6334144 -1.0651717 -3.6538193 -2.8789232 -0.5409018 2.8664064 -1.7620441 2.6299877 0.8284132 1.304719 2.3289757 1.3402479 -0.4874211 -3.226703 -0.62939316 3.4869218 -3.4364073 2.0498424 4.855454 1.041235 -0.7584923 4.48526 0.72321063 -4.0691457 1.4108828 3.2171328 1.5120376 -1.4161633 -3.2184777 2.4756606 0.39140695 -1.1011037 0.20430411 0.29471555 3.739757 6.4742093 -4.6698084 0.5641447 0.5776069 -2.0884817 1.384032 4.0513816 -2.5947628 -6.3538966 0.15419492 -0.23345189 0.19990987 2.8031788 0.53687036 1.5092084 -2.747922 -2.4897203 0.63387835 -1.2932899 -3.1045086 2.3750703 -2.2335894 6.078028 1.1151936 -1.9498599 -0.41158718 -0.7343924 1.2974293 2.4992251 -0.28247088 1.353887 -2.616515 4.3619857 1.3150599 -4.0895133 -4.027443 5.216781 -0.07787818 -4.0420313 0.6783256 2.4934094 0.46018118 -4.0209737 1.7322152 -0.15863422 1.4041227 4.561621 1.46482 -0.07017644 -2.4280214 -3.1238034 -0.1790905 1.5326988 1.4531854 -0.5463338 -1.4012966 -1.3303468 -3.7952542 1.069425 1.6828449 0.5372888 -0.33025533 1.1708395 -0.29861587 3.5594494 2.3241825 0.3120749 2.1932094 0.5022444 1.0282471 2.3409798 0.6612113 -4.0962515 0.18928522 0.69371164 -1.6376007 0.7776647 -2.6150043 -2.7912383 -0.13787197 -5.280847 0.2224809 2.5559416 -0.19820794 -1.5378069 -0.1275438 0.7226799 4.7513304 0.3507835 -1.0564787 0.23507959 -0.98055345 -0.26107913 -0.67865425 0.10216408 -0.09713284 0.6120943 -1.4894639 -1.1593441 -0.36879155 1.3526503 -2.0170383 0.4515501 0.120381944 -3.0631447 1.682759 1.7866553 3.9077377 0.6761615 0.73678756 -2.6004272 -0.22772923 2.991584 -2.8356445 0.4695612 -2.2197716 0.09767388 -1.869803 -1.9647732 0.66300213 -2.650889 -0.08137932 -0.45593163 0.5662048 2.0930595 0.7176703 0.8385069 -0.30776218 1.039988 4.4868245 5.9964194 -1.3203521 1.9022082 1.7685736 -1.3261888 -0.63297504 -3.2207453 -3.3116684 -3.4946022 3.1669276 3.791195 -0.84563106 2.3607402 -0.30476415 2.894137 -0.1123356 3.7618642 1.0843961 3.4429321 -2.5983183 0.13875702 -2.595705 -0.04444796 0.07571631 1.7148361 1.8849975	(S)-3-phenyllactate is a (2S)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (S)-3-phenyllactic acid. It is a 3-phenyllactate and a (2S)-2-hydroxy monocarboxylic acid anion. It is a conjugate base of a (S)-3-phenyllactic acid. It is an enantiomer of a (R)-3-phenyllactate.
129626724	-0.92077845 7.5551124 2.0892007 -2.5499623 0.34845042 -17.594408 -0.7219448 0.97628415 9.449793 4.5625343 1.0836289 -4.261479 -7.577714 5.8652496 3.3410735 -2.74347 4.973513 -5.568144 -23.673721 8.310967 -4.7185917 -14.283133 -9.377436 -6.8105373 -9.297848 1.2712463 1.0447476 9.628494 0.0738765 -6.6198254 2.7329028 -3.2574964 0.73536754 8.403064 16.67955 0.27527583 -5.6314287 13.442194 1.4859573 0.757882 -8.155016 3.963179 -1.8272746 -1.600706 -5.1199903 -2.7324421 -2.2083707 6.5005746 1.1381577 19.449612 7.758401 -3.2232206 9.0174465 1.766706 13.462802 -1.3381016 -2.8687043 5.68711 -3.6050656 -3.1289728 1.3688464 -7.175455 1.7085878 9.297546 -5.4559016 1.7345957 4.8226595 1.4920049 1.5972067 -4.7124257 0.26229033 4.748854 -11.193147 6.1110716 -1.0961483 -4.9129825 -17.139574 11.870959 0.1826259 5.270404 -12.196345 -5.502066 -3.6531017 5.6604023 5.361819 -3.4302402 6.8734727 2.1929321 11.876331 -4.9375978 -2.6093178 1.5579983 -0.17580582 2.9815724 -3.4027898 -5.406595 8.326454 1.2190202 2.9181874 -2.0248067 9.65744 -0.84269476 -11.404894 -1.0071635 4.5146666 5.1575933 -0.16122773 -3.2049797 1.6561537 7.69366 -7.137826 5.5100875 -0.5304532 -1.7964233 13.613989 -7.8716884 -2.6396532 6.3520675 9.801578 8.806881 8.8500395 4.113403 -9.378648 -3.3144813 4.7261453 -22.049118 17.201635 9.250944 -9.047506 9.645795 4.328085 0.1384527 -12.17416 16.401335 19.525463 4.762785 4.339786 -0.76125115 16.889814 13.006917 -8.6701 -0.4085207 0.27213752 4.445289 20.556402 -12.618529 -7.800433 17.060652 -14.016615 1.9852531 7.787345 4.4382477 -9.274848 4.0266747 -1.7160932 6.618076 17.21634 11.370072 20.74855 -4.911143 -19.118057 2.0889988 -7.8328953 -3.7192712 5.852093 -2.2586098 25.420288 10.886379 -12.789388 2.5270226 9.7009 14.124718 5.3238635 0.4150557 -3.7344627 -1.5629106 13.726354 13.58376 -7.0696735 -7.292401 -7.3844604 1.8587081 -11.315887 -0.60478455 2.5113194 -1.7928863 -0.51815397 -4.542952 3.980432 1.2886069 7.7356734 9.126347 2.5473838 4.9316673 2.0555267 4.3391476 3.29839 2.7484615 3.2899594 3.326325 -3.1367726 -2.3485382 5.915516 14.035433 4.603634 -2.3311408 -1.4670652 2.3483481 0.030420125 7.918522 -0.14699921 -4.7818313 -5.598287 -8.260032 -4.224016 8.289764 -2.9519446 -0.73090816 5.6782026 -3.429832 -2.5128472 1.5591319 -2.5447445 8.879557 -8.628272 -6.926682 -9.897802 3.6890855 3.1459496 6.1969604 1.3963089 4.5327473 0.21107648 -0.89289325 -1.562517 3.6458797 12.686485 -0.74882126 -13.305686 -5.2683454 -2.3133943 0.75089025 0.7703031 -1.7947438 7.81376 1.0357176 2.3462331 -5.5922484 -2.8401947 -1.6608702 4.3458886 2.4548626 -5.5708847 5.158407 4.653405 5.8665805 0.08042306 -14.699945 -5.0279803 3.020288 -5.4054747 -6.28343 1.4651474 -4.0122366 3.2881114 -2.9851682 4.096531 3.4737475 9.127978 -2.9492712 -1.4850674 -1.4739659 2.304178 2.7292821 12.537254 11.110246 -3.4106052 -7.9093494 6.533124 4.4123955 -3.1109533 -4.1168485 -0.15101531 0.108990885 9.635795 -7.456034 -2.617897 -4.367642 10.695469 3.520358 7.158785 -3.8079097 16.440428 -2.2580907 4.4695525 -16.18921 -1.5888771 -3.900248 6.2127113 5.145816	6-deoxy-alpha-L-Talp2,4Ac2-(1->3)-beta-D-GlcpO[CH2]5NH2 is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2,4-di-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is a disaccharide derivative and a glycoside.
86290078	5.248088 6.1711197 2.950426 -7.2026644 1.8824332 -7.4100904 -2.412615 8.317071 -4.1760125 5.245099 8.077728 -9.038841 0.81972736 -4.0693893 -2.489431 -5.6304307 -0.5850315 5.725883 -10.531147 0.54594296 -7.558158 -6.377489 -2.1595287 -12.946936 -4.707601 7.6320114 0.5603805 9.703428 -8.135493 -6.6826935 -1.3732853 -5.4821744 -0.42525065 6.0111027 7.1960196 7.1608458 -4.149768 15.73341 -3.2941656 8.770264 -5.17981 -6.6369987 -0.39642826 -3.9153285 -10.7050295 1.0237049 -0.5334531 1.7534909 -2.3796022 4.875059 9.990669 2.6309097 6.8105035 6.7002263 7.0155835 -7.5619855 1.4015158 -3.1565773 -2.128554 -3.1706352 -1.2585388 -11.151504 1.1269888 12.467773 6.1203833 1.6491262 -0.21422577 -1.1867363 5.5517197 -1.4581145 0.1453968 -0.05808848 -6.6024647 6.348934 -2.081767 0.090877935 -4.590002 6.108094 1.5336335 2.1931324 -6.7155805 -4.7909966 -0.885282 4.8922024 1.4504482 -0.657079 5.5412593 5.7279453 13.568922 -5.7054152 1.3704817 6.9827394 6.2135267 -0.27859718 -1.1131295 0.58966625 6.0070043 -1.7992438 6.860998 7.0025897 6.9227867 4.961657 -6.304165 -2.465791 -11.904433 3.166361 1.3836267 -1.9373665 5.047561 11.479439 -6.019531 3.9456198 -8.578496 -0.5148269 3.8427598 0.61298454 -1.0452889 1.9398208 6.0067596 8.948232 13.494285 2.4621367 -11.435592 -1.0373634 4.0814996 -15.966489 9.693976 11.912471 3.1398969 8.390962 12.628769 -6.1658144 -5.7364645 6.9063454 9.257997 -0.8974982 7.742037 3.5910602 15.463088 1.1743187 -5.855759 1.4313936 -2.0169837 5.613669 12.689713 -17.602022 -4.589179 13.635697 -8.032245 2.7929556 5.004848 1.5921965 -7.790444 -0.23361038 -4.697744 5.3487144 8.347961 12.620857 15.993843 -0.8137778 -12.096611 3.6478586 -8.294609 -8.279774 7.1872325 -1.4346092 8.289621 9.521492 -8.637993 7.5956154 6.296653 10.580894 0.41575766 0.6543126 -3.011393 -2.2634304 15.989253 6.6766744 -9.067095 -13.029128 1.645992 2.4378405 -6.34491 0.21911371 7.064588 4.2526913 -1.5861601 1.2870274 4.487849 8.810262 3.3554177 14.71983 -1.3290117 -0.7581324 -2.939581 0.2892706 2.9322953 6.9767346 1.6621643 0.6990303 -11.706496 -2.9178317 5.0906234 6.1562 3.0269651 -5.706944 0.9445025 3.0608141 2.0538688 4.759844 -4.849096 -1.9728755 5.2211556 -9.416451 0.11072002 -1.5448933 -7.508781 -1.754081 11.56802 -1.8596164 -4.6241117 6.201435 -7.1664653 5.4808397 -18.26447 1.1040708 -3.8244627 0.41663042 -7.617106 5.687197 0.4505288 3.7621145 -6.3398433 -5.4792123 0.577795 1.0453649 13.335524 -1.7827997 -4.517674 0.4891345 0.524877 -1.978199 2.9550934 -2.9417548 5.085681 2.0672653 2.8704033 -0.58254105 -2.0227854 6.4457655 6.636958 -1.3691577 -1.5038508 -0.43271565 0.4689101 -2.4591339 4.8394346 -8.421385 -5.984323 -4.8153996 2.5761304 -6.4634395 0.6066705 -5.301846 7.4141207 -1.1322217 -0.8222876 -7.262407 6.5564275 -4.887124 -4.9514637 -1.7758844 5.222905 1.2102838 4.1999226 11.967293 -4.558616 -8.508357 6.4052644 -2.1145563 -3.7334826 -3.2169578 -5.7531476 -3.2574239 8.43966 2.150425 3.825267 -2.6269178 6.334439 4.6279464 11.031902 3.020444 6.6249814 -0.8786097 4.790097 -7.233982 4.00791 1.4748571 5.7918425 7.8841977	1-stearoylglycerone 3-phosphate(2-) is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phospho groups of 1-stearoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoylglycerone 3-phosphate.
12315005	4.188343 3.1806512 -2.4591725 -4.3222613 -6.4151044 -2.700768 -5.947255 -0.42659098 2.4317353 11.182539 7.3214417 -7.2774935 -2.2748234 14.22735 4.6356 0.7277284 15.1953125 -4.125359 -9.916473 4.797517 -5.445721 -15.513577 -11.200068 -0.87304085 -9.63085 3.6338458 -0.22800775 17.456697 -1.0496222 -9.170146 1.7689366 2.0102632 -2.972881 6.010075 12.609105 -0.7024604 -1.8467152 8.765573 -7.2648 0.7459538 -6.725927 5.0982704 16.773144 -4.2592797 -3.0304446 -4.424662 0.7535442 -1.8072852 -2.3732886 6.569736 7.526742 -8.221145 6.655201 0.31470305 4.6648383 10.167981 -0.8510973 9.941399 -0.63599956 0.22282371 8.67711 -8.202768 -3.1540167 17.146637 -5.1126204 -2.9998758 2.8722227 3.3625426 4.6098146 -4.211972 -5.516281 2.8683426 -11.373979 -1.6328018 5.2003965 -5.634707 -2.1310506 10.748803 4.5535617 5.820021 -6.6752586 -1.7717907 0.34881464 9.18398 3.8241894 -6.5106316 4.7159095 -5.98864 13.890268 -3.7285137 2.4130511 1.1167794 -2.5044496 4.443622 -1.8155372 5.8624935 -0.25007457 3.0274284 -5.6065097 -4.0431395 3.8153224 -12.47084 -8.387595 0.33978575 4.0848207 6.767838 -8.433288 -11.887446 -3.7343109 10.752132 -8.906234 5.0188622 -0.18414956 -1.0477673 6.8799024 -7.609364 1.607445 -1.5031228 6.3093634 10.556588 3.1399066 5.2408457 -2.7123148 -2.2220778 10.086343 -14.678489 11.596084 2.7765813 -4.682131 9.764549 3.179936 1.2060214 -13.776941 3.805169 12.0660515 5.2296824 2.9607124 3.7678676 15.828962 8.910069 -8.187168 0.17328286 0.18775068 6.296212 1.5293156 -13.129441 -7.0910816 5.553297 -8.59161 1.2338626 -7.118481 -2.8657265 -10.498944 5.0760484 7.025285 -2.7988124 6.6006546 8.485752 11.576524 -6.0379744 -7.2351303 3.9944944 -5.717738 -5.948384 -12.832259 0.5734633 9.223439 4.426759 -7.9042225 -1.9681613 3.0762508 7.5994143 -0.77048445 2.9441352 -4.2437153 -5.107667 0.59302604 9.228172 -3.039271 0.64931744 -3.4821844 4.8694463 -8.821778 -1.2150081 8.818384 -1.0505176 -10.465227 3.6916857 2.218579 2.4362254 10.894112 7.536806 4.8944125 -6.984986 5.4901476 -0.56161624 9.270206 -1.0046084 3.556088 3.9546225 1.2687566 1.448489 7.3440304 11.65188 1.6833444 3.203477 6.5927005 -0.87563497 3.3953235 6.5553365 1.1885558 -0.20141295 -6.4767876 -10.026731 3.9982975 1.4048331 -0.36339933 -3.8982692 2.801752 2.810943 5.578678 -1.7905446 -6.5913954 1.4145555 -2.7921505 -8.532113 -4.1268167 4.8582067 0.62570363 7.446054 -1.7951024 0.10387349 4.729858 -8.752679 3.643206 4.798348 4.795294 -0.7567961 -3.6621842 -12.042074 -4.491149 2.5748177 -5.385529 1.5182291 -6.764708 -3.4360924 -0.85151136 6.3716245 -4.087954 -8.00756 3.3798208 2.5472877 -3.9416347 2.7710006 1.2070818 8.95505 7.9189086 -5.4030685 2.5148785 -0.25181466 -9.845842 0.7764075 -8.196479 -2.2014558 -6.4873686 -3.305891 3.2669778 -2.4850829 5.5725813 -4.8779387 -2.487879 -1.3284339 -2.3575947 11.250676 6.415326 -3.8991241 -4.67629 2.5833056 -3.566505 -6.434007 -15.557797 -2.1609519 -0.7087686 1.3626531 -0.85621834 -8.494649 -12.763125 -0.37276477 11.906041 4.9121246 6.7046285 -2.5280797 15.597434 4.4644103 -6.8900614 -16.371244 1.9094092 -3.4436944 2.8595154 8.43522	Roburic acid is a tetracyclic triterpenoid with formula C30H40O2 that is isolated from the roots of Gentiana dahurica and Gentiana macrophylla. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, an olefinic compound and a monocarboxylic acid.
51351717	7.3814445 25.754822 6.111854 -17.503963 8.622381 -38.788445 -3.9982386 19.108086 -1.0170251 15.253179 14.175844 -30.030172 -9.256404 -1.9577951 -0.34109563 -10.710996 2.8657086 3.6496527 -52.556763 18.401339 -27.586466 -33.538895 -14.190966 -38.43848 -20.119541 18.806133 5.774682 30.357069 -15.305157 -21.306944 7.070824 -14.923054 -2.5841691 28.300999 38.19408 14.93234 -16.620445 48.064342 -7.7360287 17.347734 -23.021275 -11.385261 -4.7811303 -4.7731004 -33.928356 -2.9801023 -5.8478584 14.310375 -3.097229 42.082947 29.976238 6.121744 25.486912 15.222113 30.830446 -18.271624 3.496067 9.281817 -7.4359374 -14.674148 2.8131177 -40.02692 12.497369 44.057606 8.0796 3.0629494 6.3969254 -1.2274292 10.233163 -8.707349 -0.82261056 3.797215 -31.359852 24.362719 -5.381393 -2.2693748 -25.96642 29.90695 4.0403376 10.801579 -33.66663 -14.134952 -3.7824633 20.682579 11.362281 -10.794796 23.186867 11.9641905 45.752445 -18.306734 3.5935183 14.997992 11.245038 2.966441 -4.478924 -3.6629496 16.66382 -3.4308045 15.11842 12.387105 28.754417 13.863916 -31.57238 -7.9367294 -9.362101 13.849778 -0.5835001 4.0294867 7.995162 34.58285 -25.986935 14.600814 -19.513613 -2.1267943 23.735909 -12.65357 -8.829299 17.932175 28.973906 29.629108 38.20273 13.440797 -38.49401 -6.432479 17.093891 -54.421864 42.169487 39.79266 -14.194228 25.937553 33.575386 -9.059558 -28.887901 34.59743 44.769524 -5.973462 17.929121 3.7969282 53.445877 13.551895 -23.593477 0.06023173 -0.46490964 19.700207 55.404697 -47.65778 -17.004045 48.786022 -35.155987 8.925819 21.176613 4.3764763 -31.648102 10.853682 -14.412437 18.103012 42.220146 42.241364 59.508137 -8.307361 -46.567665 5.5569882 -30.312708 -19.710827 24.838778 -5.0909433 54.021923 30.353527 -28.210667 15.562198 20.403034 40.53483 9.061242 -0.68547136 -11.168013 -1.7458422 52.988186 29.893887 -32.465225 -38.222977 -7.6415625 4.868858 -26.75373 3.599311 24.23427 9.277193 -2.4063404 -7.3189487 21.17088 21.481833 16.384802 41.472317 -2.719602 5.273848 -1.9675031 12.443403 7.506483 16.743124 10.149424 5.441617 -20.935236 -9.238546 19.08698 26.912518 15.408934 -17.208746 1.140202 2.4353716 4.6175933 18.890532 -3.4587784 -7.143373 4.0833025 -22.922277 -8.208856 9.011627 -21.744276 -4.6259775 28.502483 -17.030552 -13.467604 12.64125 -12.477481 24.945995 -52.63117 -8.020891 -26.613234 7.9239893 -12.991135 23.786955 1.4357996 11.408934 -12.249134 -11.87851 3.0113897 3.2260795 43.14623 -1.2353375 -28.049063 -6.19683 -3.708212 -7.254651 10.012376 -11.131388 26.25541 8.212707 2.9371817 -16.426859 -13.961734 12.272391 21.460863 3.9262285 -9.270181 12.869746 5.346456 3.9768236 16.62803 -37.79227 -20.995367 -1.989936 -2.8866763 -21.889187 2.366437 -16.22966 21.73701 -4.935584 9.897127 -10.485681 31.541864 -11.642474 -7.8865895 -8.088845 4.8926516 0.002817534 26.34389 38.909367 -15.394474 -26.557537 24.32095 -2.017671 -11.28222 -8.903407 -5.776481 -1.1635442 32.25524 -4.5717883 0.6804079 -8.722662 25.045689 9.247446 26.759798 -6.371666 37.30268 -8.097419 11.190504 -44.265114 6.6674976 -3.19185 18.499218 21.218132	Lipid IIA is a lipid A derivative in which the phospho group at the anomeric carbon is esterified with a 4-amino-4-deoxy-beta-L-arabinopyranosyl group. It is a conjugate acid of a lipid IIA(3-) and a lipid IIA(2-).
11914	-1.5759234 3.7718704 -0.9143182 -1.688878 -0.57694054 -4.727461 -2.9936254 1.32283 -3.3020494 1.1111128 2.5622008 -2.704183 0.0744212 1.5174518 1.2417951 -0.61919236 -0.024369568 0.018136099 -4.6948795 2.6447356 -2.9406443 -1.5264128 0.09695271 -3.3596647 -0.49976963 -0.40371558 -0.27905458 2.2912757 -0.8583211 -3.136605 -1.1178374 -1.6927094 1.0659391 1.663832 -0.13502409 3.09594 1.1826342 1.4508148 -0.6316525 2.0074012 -2.9247687 1.9991564 1.2663217 -1.0340213 -2.6481988 -0.7453897 2.9435909 -0.561165 -1.4615511 1.7948732 3.6742527 1.2604055 0.41257453 0.67873126 -0.69915104 -0.2184379 -0.58501005 -0.89861697 -1.6995133 -0.22046992 -0.5576857 -0.95144296 1.1255327 2.0959604 -1.2413954 2.0760584 0.06449047 -0.5285204 -0.72991896 1.324384 0.2561914 3.62028 -1.5700291 0.4521966 -1.3638743 -0.7115425 -1.9122753 2.3410602 1.0940522 3.5416641 0.20572305 -2.0319545 0.84506786 0.57547283 -0.917189 -2.590031 0.85089195 -0.5000872 3.647399 0.62177 -0.46040976 -4.1104164 -0.48314577 2.0577936 0.32818702 1.5443912 -0.6958905 -0.4068119 -4.536435 -0.6476516 -0.41970542 -0.98697585 -2.562091 -2.7674618 1.5472262 -0.021806017 -1.5165089 -0.77427834 0.17871186 -0.009459127 -0.42782983 -3.901126 -2.7014334 -1.0394644 2.268511 -2.0022557 1.7558682 1.8194258 0.08225398 2.13556 -0.44167733 0.089266084 -3.1114132 -0.9789108 3.2708223 -2.4558604 1.9812801 3.9515967 -0.3241353 -0.7424601 2.7331486 1.26681 -4.061557 1.127937 3.0062752 0.99965066 -2.2949243 -3.009914 1.8032271 0.44082513 -1.5478365 0.4256178 0.22995359 2.3978143 6.7117386 -4.0750055 -0.6220908 0.664715 -2.1660798 1.5076797 4.0922875 -3.444385 -6.04483 1.4262238 0.2972712 0.625429 2.6272404 0.13239455 1.0888215 -3.69729 -1.225396 -0.30645508 -1.1336 -1.759287 1.1951059 -1.43538 6.622532 1.52302 -1.3644176 -1.5953602 -0.874356 -0.0744471 3.2484794 0.04340838 1.2772242 -1.8102081 4.2120557 0.98455894 -4.176363 -2.1254883 3.7895327 -1.0965112 -4.132549 0.41225144 2.3861883 1.537683 -3.6204574 1.0146537 -0.22787797 0.2934075 3.882959 -0.06443198 0.6073698 -2.5177042 -2.427525 -0.62864816 2.9117856 1.0009056 -0.58644205 -0.7538159 -0.7912931 -3.1916418 1.1529207 1.9237823 0.82667464 -0.32599056 1.2285486 -0.9161785 3.4831297 1.8746411 1.2416071 2.5691783 0.16150934 1.0944245 2.7345667 0.62018794 -3.101214 1.1051549 1.2775756 -1.8889196 0.9650289 -2.1917768 -2.6401439 -0.6390997 -5.042876 0.37800375 1.5778651 0.97161674 -1.1811101 0.23157197 1.5120535 4.6968207 0.103671834 -0.4139713 -0.7094584 -0.6555579 -1.4541188 0.08656321 -0.7631467 -1.1916986 -0.40482157 -1.5647956 -1.322596 0.32328847 0.38523018 -2.0377877 0.0048186854 -0.50289154 -3.236509 1.3384231 2.0046487 3.8021698 0.71294653 0.2938379 -2.3313944 0.053368177 2.4204385 -1.8463424 0.37738413 -1.5190046 -0.9106522 -1.7151068 -2.2167907 0.7046086 -2.625093 -0.7590725 0.06494257 0.23297405 1.373997 0.54159844 1.1662258 -0.8914521 0.11329502 3.7581055 5.502048 -0.9633085 0.38975167 1.1990669 -0.7834131 -0.58001214 -3.6955984 -3.1231556 -1.5716755 3.3492296 2.71023 -1.1546184 2.241942 0.042260155 2.5381122 -0.13601777 2.4645662 -0.53557867 3.5380518 -2.6319141 -0.04625675 -2.9791756 -0.22909302 -0.09048243 1.6606088 2.1795845	(R)-mandelic acid is the (R)-enantiomer of mandelic acid. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (R)-mandelate. It is an enantiomer of a (S)-mandelic acid.
11141474	-0.5412666 5.401013 2.1760378 -0.27351105 -0.428091 -14.263747 0.5404359 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335048 -7.376264 6.8167863 3.4703386 0.11451566 4.8330536 -5.8650856 -17.758333 8.219983 -4.079647 -10.964178 -8.237728 -3.4654129 -7.3755827 1.7988268 1.0241811 5.2671566 1.9246157 -3.0225885 2.7396226 -0.99299157 3.0363228 6.694302 13.325782 -0.7765759 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952364 2.3502762 -0.67497087 1.5146809 -1.5699369 0.10014409 0.39666212 4.5018044 -1.9016188 15.414293 5.0712247 -2.9604726 7.0861135 0.22778574 10.022839 1.1750826 -3.0089846 7.777829 -2.6367712 -1.1115576 3.4116182 -6.357154 0.16432613 4.996045 -3.8729384 -1.7793304 2.9170115 3.8652372 -1.1532451 -6.9385023 0.2761819 3.2820728 -5.74551 3.303668 1.6769509 -5.1550107 -11.5618305 9.177495 0.14846963 0.98677653 -5.8509264 -5.845757 -3.2314641 1.7705346 2.8349094 -1.703927 6.72294 1.0605913 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.79756767 1.1505305 -1.8160192 -3.201917 5.727886 1.83897 -0.18520994 -3.3552313 6.6668367 -1.0396099 -9.955624 -0.8123578 9.087671 3.437172 -0.9154456 1.8997759 1.2058558 2.5961125 -5.328588 4.320577 4.4402523 -1.588664 12.001199 -7.656433 -3.7024076 3.8020866 8.330018 5.4156423 6.8072605 2.124624 -8.801074 -3.5976233 4.2130747 -14.001405 10.092952 6.27787 -10.238258 5.2891355 -1.4398397 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946516 10.015042 -5.3307385 0.603624 3.3390121 2.5110633 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.264697 2.156281 -0.113364644 4.6722903 13.991565 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.616837 -0.45595405 3.0260868 -1.6807263 20.497828 5.0868115 -7.1629133 -1.3658766 5.8895893 8.266325 5.8334947 -2.1897256 -2.2215672 1.3541539 8.050971 7.976346 -2.394207 0.445884 -8.412935 1.2269809 -8.281725 -0.0415096 0.973337 -2.6934457 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.9580412 4.874256 0.2977135 6.3661575 1.5044874 1.233397 1.5821553 1.1576041 1.4895543 0.009337017 4.2301254 9.445969 4.5205555 -0.32026294 -1.6298763 0.15865262 0.031869125 6.067811 2.2066548 -1.6321406 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.28914225 0.018240072 2.7114751 -5.6156077 -1.0715353 -2.6662428 -0.511101 7.2859707 -2.2033134 -7.7584596 -6.551376 1.8627273 3.6862774 1.2904809 1.3951467 1.310062 2.6919453 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.4018717 -3.6738205 -2.2958236 -1.8177826 0.2472216 6.9155107 2.0941486 1.0049824 -4.1320863 -1.8529093 -2.3237858 2.428402 2.3124208 -5.580207 4.7987785 5.146044 6.4511976 0.41060445 -11.20477 -4.998458 3.5316172 -6.3629084 -4.0652924 2.0251515 0.021512847 0.7446603 -3.2730854 5.152135 2.7190125 6.547726 0.13080625 0.9979304 0.5940475 -0.19151601 0.29277378 11.654606 10.529102 0.02047409 -5.2062483 3.9324453 4.8011913 1.0244032 -3.1845365 1.3031197 0.34256095 6.616689 -7.392769 -5.4024096 -4.20241 8.56161 2.997042 1.861571 -4.7428527 13.633677 -0.8220173 2.6260965 -11.273514 -0.8736186 -3.797534 5.5342727 2.739456	Beta-D-Galp-(1->3)-D-Xylp is a disaccharide that is D-xylopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is a glycoside, a beta-D-galactoside and a glycosylxylose. It derives from a D-xylopyranose.
10192176	-15.770708 0.24446708 -19.136673 8.47654 -24.127073 -18.09694 -3.6755226 -3.995947 1.8478453 10.652673 2.5874238 -31.503036 -3.706694 29.403616 -9.114298 -3.4873853 18.251537 4.6640887 -31.230436 8.887555 -20.460342 -9.086411 -11.952243 -15.782924 -15.7851515 -2.5333166 2.832953 36.030704 -16.39484 -17.655685 3.6319437 -17.25457 0.69383115 25.468782 27.237677 8.566973 -1.3529837 -11.210193 -22.260553 5.8216944 8.712519 3.254404 -6.366739 -11.803094 -23.420994 -14.149189 13.089144 8.171545 16.939798 13.344907 15.397317 -7.657679 12.70161 9.5045395 -6.5782456 1.0254737 0.76144564 -3.6815486 -9.410162 -12.762019 1.9985878 -11.680488 2.5473895 29.270672 -7.541503 -7.747679 24.129751 23.176228 3.633925 2.0169132 -6.490182 12.036898 -22.57835 -8.336031 8.67802 -14.06534 -22.043535 29.791508 22.6406 24.232351 1.3507192 -2.971091 0.7239511 31.966198 3.0440743 -6.2857394 17.314808 -4.900557 39.46593 -27.389477 -8.588148 -7.490508 9.670943 3.2760177 -17.60755 32.319233 2.0857718 16.466507 0.76346016 4.0824337 -2.7868862 -12.953025 -21.99925 6.198415 15.988811 2.723016 -0.43037137 -1.3376715 -11.776086 31.738794 -10.71881 -21.19716 -33.917553 -19.30729 20.388689 -3.6020544 3.363 11.141274 18.489368 21.136696 -0.33585057 -1.722383 -12.805717 5.099804 15.599384 -29.864779 42.40978 20.949934 -0.9587405 28.256271 26.906208 -17.622992 -29.757229 15.187093 30.976229 -2.1285303 16.590809 18.52649 20.814268 20.89459 -14.563396 -10.454957 -6.7341237 14.683299 31.701439 -13.006464 -13.287426 23.42064 -16.65985 -8.01792 2.8126907 -16.262392 -57.013435 13.833819 -1.1818416 -16.871264 15.631024 14.816256 21.309055 -18.406036 -14.09964 13.2514305 -40.810787 -13.741253 -0.5565591 -11.671523 37.740658 28.088057 -16.386219 -19.939013 -0.7800206 32.568035 19.287622 1.4357221 -8.928322 -21.758942 17.302402 41.146 -19.317978 3.4938562 5.6325684 0.20830236 -11.755846 -14.296456 18.715446 -21.996195 -5.7052164 27.26325 10.920694 10.675561 16.90178 15.14474 10.969138 -8.092074 6.814889 13.598636 5.3456573 0.5763766 3.9246778 14.785561 7.36113 -16.70578 8.404069 13.823377 1.9957484 12.9696865 11.262321 -24.602926 2.2930288 -2.912226 21.287292 -3.430534 6.7797446 8.087341 5.1030283 16.041115 8.288108 0.7498926 -12.111476 -0.95699877 12.274426 -33.64276 -9.071301 -3.6378279 -37.571438 -11.74102 -4.804315 -9.454224 -12.780326 1.2353612 11.355439 12.623711 5.5834327 -1.586631 9.725323 -7.236302 12.907825 -2.7380245 -2.6738157 -11.027665 -7.652893 -11.649668 -3.349392 -1.6224918 3.1888378 -2.1712048 2.1398265 -1.1627284 -11.72826 -3.8079069 32.062534 23.502945 -2.9307883 8.362477 -16.035967 6.4091806 11.48063 -12.93416 -2.5935626 0.4255062 -2.1595094 -6.766245 -31.42408 -6.4360166 -14.673172 6.1542883 7.1151648 4.896824 16.636408 11.79994 9.676018 -33.41177 -12.236986 19.13639 20.051445 -9.982372 2.7960198 10.694745 -13.151768 -24.50986 -44.996803 5.014074 -25.492678 18.556913 21.548714 -9.801284 -15.6511545 4.585569 27.738008 11.237114 6.9275374 -8.366334 42.793148 -23.879923 -6.637875 -29.8119 2.0459106 5.0438323 -4.2628703 9.565776	Cyclosporin A metabolite M10 is a cyclosporin A derivative that is cyclosporin A in which residues 4 and 9 (both N-methylleucine) have undergone oxidation so as to introduce a hydroxy group at position 4 (the carbon bearing the two methyl groups) in each case. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M1.
69785	-4.897597 5.435896 -6.250881 7.174623 3.9148774 -2.706504 -16.775394 -7.8073997 -4.883769 12.893715 14.171543 -0.28795522 -10.124217 18.565023 -11.998224 5.5941744 21.180855 -13.114479 -19.94444 12.175905 -30.855812 0.7094977 11.890739 -7.2899017 -16.637383 -2.6623118 6.125622 5.551958 13.25297 3.0054972 -13.687296 13.5361595 9.361927 17.923729 -4.6118517 1.4591082 29.712292 1.1836114 -7.2288766 -3.800624 -8.918574 -6.58203 -1.9371328 -4.181259 -18.035162 -6.67655 10.185234 -10.629676 1.8503398 -5.749447 8.7927265 20.357624 13.368963 -7.1100965 -1.6108422 18.145868 7.017301 -12.766863 -7.347249 -10.75814 19.448938 0.69153845 5.761342 -1.8149374 0.7156062 2.2008371 11.93849 3.6412592 13.231239 3.994921 -8.776724 11.150397 -0.13403475 3.5082922 -8.023233 -10.80549 5.714558 1.9593686 21.560583 -11.645963 20.21775 -2.527232 -4.0720124 -1.400466 12.544079 -12.764732 6.201746 7.3686953 19.692598 6.0901184 -20.393074 -26.042511 7.990685 0.76104355 -5.530391 4.696699 17.218355 -4.306144 -4.910143 13.95036 13.121426 0.98640466 10.587842 -1.6293645 -12.935905 14.342662 -2.361288 19.934505 4.4820333 11.937827 -17.422964 2.103705 5.9201684 -7.172844 -15.918486 -8.155285 -22.589373 1.5771929 1.2281705 -0.58047426 16.078447 -15.0974655 -13.796394 -10.102854 -7.1698666 -8.962757 19.012955 14.813176 0.52145463 17.039518 8.639996 -13.549723 -23.010342 15.055246 13.017211 12.386955 3.9940457 -8.892588 0.97503763 -1.1230577 -1.5606478 9.854722 14.690836 23.318047 17.90138 -28.086372 -13.257259 15.154888 -10.941704 5.101625 -5.1871634 -20.569214 3.2644513 18.114573 -5.5809555 -7.640472 10.037487 16.513813 0.20831366 0.16620228 6.486714 -2.0387769 -5.5438867 3.1652777 -17.341877 -5.742355 20.049019 -7.144942 -7.210185 -7.7336473 -5.8736105 1.1379288 22.049953 1.2178603 23.38938 -19.856285 24.533766 2.6294365 -1.9356084 10.964276 21.031168 9.8420105 -0.180377 -7.9061966 19.90523 5.2699313 -18.191872 2.9130638 17.05644 9.693816 29.346394 12.384224 4.1986704 -24.61602 3.9834828 -1.8580487 8.550848 -5.8034444 -9.824389 17.534983 5.5743375 7.4944057 3.67642 4.3229294 -2.7223728 6.035296 -13.603038 -11.204013 10.582465 6.414851 -8.138537 8.046037 0.3361043 13.655163 17.866459 11.056889 -9.974025 10.088123 -21.17885 -1.7827193 11.62855 -10.585252 -10.314791 -16.841908 -9.71693 -11.2153 -3.3448148 4.6803384 9.329365 1.3153081 13.961216 33.38156 6.836473 -4.524705 1.9596881 12.7486315 -6.94 12.571468 3.6637106 -8.281096 3.4717677 3.9424055 -3.9277139 22.179916 0.31338814 1.9370124 15.664727 9.420563 -19.445082 -4.237321 3.6416435 21.36171 23.064539 1.3986568 -22.135477 6.7669406 4.3290467 -15.448762 3.5661933 -2.8260846 -6.9187703 7.9870033 -3.3415134 -0.51784635 -6.959858 -14.379645 7.296415 -2.6099586 4.5625844 -0.6981243 7.2522097 0.61542034 15.713523 4.0645657 33.300896 -8.114763 -0.27138823 -0.40375236 -4.3512187 -8.926501 -21.255365 6.4293704 -24.811615 8.01679 10.042205 -2.0242517 -12.790779 -21.557373 -5.4379225 13.164106 16.501225 8.920211 14.82473 -5.705881 7.4032965 -21.57828 -1.542011 29.308666 10.027468 6.3804345	Perfluorooctanesulfonamide is a perfluorinated compound that is perfluorooctane in which one of the terminal fluorines has been replace by a sulfamoyl group. It has a role as a persistent organic pollutant. It is a sulfonamide and a perfluorinated compound.
6932020	-0.78796536 4.0903172 -1.0385588 -2.6963077 0.5033255 -4.7278466 -4.816215 3.0628242 -1.8610263 2.0036192 3.3759763 -3.1179762 -0.18365178 3.271448 2.2428508 -1.8576462 0.6823485 0.746604 -4.9836545 2.6311216 -4.006082 -1.3339754 -0.8296453 -4.3122625 0.25079387 -0.9162578 -0.69612646 3.229619 -1.1125162 -3.6445222 -1.4514338 -1.9122547 1.9178573 1.6960353 0.35252738 2.8238754 2.3308454 1.9240533 0.76869357 1.6133653 -2.3258874 2.2987077 1.7884871 -1.5378227 -1.671519 -0.9910172 4.6572285 -2.3101647 -1.6054413 0.9020283 5.320328 -0.08189667 2.3687918 3.0452173 -0.98779047 -1.4285169 -1.3696014 -3.7322812 -3.6667488 0.27945548 -0.096868366 0.25548467 -0.92528164 0.38759065 -1.7720574 1.8353782 -0.8843028 0.34412938 -1.0343468 1.9363068 -0.19469343 1.8987885 -1.8721292 -0.83481777 -2.4267752 0.05214727 -3.255633 2.5855722 2.9514232 4.4441686 1.2380216 -2.907047 1.60007 -0.034367073 -2.1810105 -0.19215077 0.19370848 -0.7614217 2.7208893 -0.5403005 -1.8595942 -4.142328 -0.66878545 1.3347961 -0.18331404 0.7988605 0.21664792 -0.37566605 -4.7451625 -0.80667883 -2.2250445 -2.3828042 -2.889839 -2.0816948 2.1436896 -0.25623035 0.18123339 -3.7088113 0.7443005 0.83910674 -0.94267005 -2.894944 -3.3863735 -1.5909424 4.986406 -2.1810842 3.2219858 1.0883813 1.9487255 3.0803626 1.8865955 -2.2332559 -4.449443 -1.0726835 5.3442225 -3.0854073 4.123696 3.2644365 1.1807711 -0.120851174 3.5927281 1.1184348 -5.2021446 1.6708047 4.173406 2.6081471 -1.2301689 -4.5981965 1.0241635 3.4939363 -0.32540172 -0.6755372 -0.7510704 3.16127 5.8071637 -3.6721761 -0.22602543 1.0778027 -3.3930304 1.0056076 5.454365 -2.6078753 -7.429878 0.22500311 -0.1413483 -1.0896363 2.0471644 -0.75984204 0.6692746 -4.9602723 -0.6159291 -0.38293925 -2.896165 -1.3720008 2.885461 -3.908094 6.4573627 1.7657729 -2.5058925 -1.4289365 -0.5862904 -2.483147 4.750156 -0.40708637 2.9028063 -2.4255555 1.4779024 -0.39286917 -1.652626 -0.4636242 5.719131 -0.3313831 -2.5880291 -0.8283865 2.3109424 -0.89444053 -5.143856 2.2875028 -2.012232 0.027579322 6.796301 -1.4188691 -1.066041 -1.6046699 -4.4433937 -1.8485553 1.5783857 -0.19331057 -1.286439 -1.8260214 0.03227943 -5.6497865 0.6051785 3.0905359 -0.20800957 1.5135069 1.6401944 -1.3079969 5.600312 3.0256758 -1.2192361 4.4726257 1.801941 2.9531932 4.1482635 1.5507547 -2.8038301 0.9408908 -0.8775729 -1.8788899 1.797381 -6.21182 -4.594519 -2.4495482 -5.272303 0.39917386 4.845833 -1.7760192 0.47966236 -2.6991885 0.15219252 6.1591687 0.742451 -1.6471823 -0.9642211 0.60441244 -0.84672916 -0.77127236 1.5034683 -0.024401277 1.0379571 -3.832832 -2.7118495 0.1814113 0.15178958 -2.442492 3.16517 1.4363713 -3.2267096 0.8581102 2.616893 3.0479286 2.798 -1.5558711 -3.0285792 0.7209569 2.4983904 -3.285998 0.77441305 -4.7536216 -0.646156 -1.2651057 -3.8576288 2.6121085 -4.234418 -0.4857393 -2.877816 0.8734844 1.0211732 2.8148408 2.0031457 -0.12809445 2.7965236 6.3195944 6.9240184 -3.5029438 3.5132623 2.3477876 -1.1954477 -0.76487565 -3.3099787 -4.778335 -2.5232544 3.4146788 1.7776196 -1.9460877 3.4695609 -1.4309506 1.3460941 -1.7066759 3.121135 1.7607739 3.1726983 -2.2266674 1.1966096 -2.4481914 0.45888907 0.8383768 0.45112258 2.6760526	Quinoline-4-carboxylate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of quinoline-4-carboxylic acid. It is a conjugate base of a quinoline-4-carboxylic acid.
25244122	3.202967 7.112087 -3.911803 -20.167652 -9.198325 -6.4118333 -8.181084 11.578013 -8.497822 18.190416 16.43771 -11.502892 14.303958 6.8500075 8.075464 -17.10882 9.423793 2.4610085 -26.672949 -14.070394 0.5101955 -12.177847 -10.13388 -20.852257 -9.949758 -1.9659746 6.3436794 35.444763 -12.148518 -14.936419 -4.66156 -1.3008671 5.7351313 4.598931 21.837074 10.949961 -0.67214805 11.8748665 0.4346683 0.6042409 11.516036 -8.595274 -0.28041655 -16.822226 -18.64935 9.185118 0.9961042 3.661384 -4.0877094 9.388357 17.80144 -8.803312 19.783596 20.01899 13.015066 -7.8389816 -7.0397367 -7.4815645 -3.8883026 -15.197446 12.104981 -14.633073 1.9068607 24.128628 -8.193974 9.04058 6.725426 -8.51266 18.981783 -1.3571894 11.093174 9.705188 -25.27417 4.8996606 -7.777874 2.2828455 -15.0781145 5.4820204 9.517992 -11.245849 -13.894429 -0.6486577 -6.9889193 8.500543 3.7554517 0.40976936 4.564949 -4.15953 15.417464 -4.8407555 -3.1746223 8.66753 21.496977 2.1177802 -1.5174116 -0.34394574 14.588151 0.22328779 9.357273 -3.087423 8.118816 -0.7440208 -16.343336 -9.990795 -12.743964 9.732917 -1.7494102 -5.1143737 14.388248 11.114293 -9.315874 5.4771123 -24.719995 -3.4722822 -5.6605897 -7.8782835 -10.542414 6.3751984 13.299365 26.490042 22.204073 2.7881691 17.340912 9.553195 4.222175 -34.691086 20.017183 21.248415 -3.2724934 20.009872 13.906454 -5.4137754 -20.550577 13.298664 20.301716 -4.9862814 -0.6578993 7.2834897 40.855827 19.694769 -15.338687 0.6396309 -3.4416752 16.201214 13.585637 -51.830994 -5.3077188 8.98902 -30.916048 4.8911614 -12.266042 -0.62262803 -34.175297 13.298872 9.644312 -4.077138 13.627869 27.901712 36.0193 -13.742969 -32.492344 9.865304 -6.270165 -21.098928 7.319042 -3.0423331 3.0927458 22.805332 -17.48157 6.5391984 10.306182 23.51246 -3.0092232 8.2565365 -13.6551 -8.301771 26.843414 19.778559 -10.831891 -14.452286 0.33059445 1.5986551 -17.284113 -2.7880232 18.900223 6.604872 -10.413493 1.5208158 1.5317622 5.946571 0.9259224 30.544823 9.610262 -8.513083 1.4200159 3.3436565 16.428047 1.8094932 3.8105228 10.478468 -4.523658 0.9219564 11.937651 12.77904 -2.4149046 -5.313708 6.378263 -8.204304 7.8323326 2.6249678 -15.338268 8.211027 0.9642888 -21.420496 9.283963 -6.692401 7.1486716 -2.31031 20.375093 -4.0212326 -1.2415775 21.045597 -16.82298 10.583306 -29.033228 12.973766 -8.108911 5.617699 -1.8107928 6.103605 2.2748039 6.2984333 -10.353246 -13.934029 8.535378 3.150413 10.375939 -13.776338 -9.52516 -18.267792 -2.9188285 9.214137 0.6484371 -9.857609 -3.557976 9.021725 -0.3231346 0.81259423 -7.431756 20.087751 7.376713 -2.655456 1.7358694 2.4830525 4.177663 -7.016011 12.517188 -14.662616 -7.311132 -7.1630087 -3.3834686 -23.662998 -9.425935 0.08568691 2.49449 15.635085 8.618892 7.4258904 10.859837 -6.545258 -11.266906 -4.979808 11.587407 6.8452334 1.4412928 17.750296 -0.7186046 0.49725625 10.268463 0.3151522 -22.637579 21.075386 -16.092659 -5.223137 15.07392 -3.5982966 -2.5981648 -5.062945 23.53669 17.756983 20.45323 9.585761 11.8473425 5.9668827 -0.31880918 -13.048636 4.2053986 11.501781 6.8368287 5.642262	Decaprenol phosphate(2-) is dianion of decaprenol phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a decaprenol phosphate.
56656555	4.5807686 7.6986423 -3.0035384 -1.9345016 -5.69019 -5.018529 -7.961285 -0.9921014 0.7941773 8.398263 4.8707423 -5.453292 -0.8615988 13.143001 2.2650602 -0.5700549 10.463271 -1.8263383 -9.364071 5.9272375 -6.0378957 -8.636659 -8.882373 0.2948777 -6.75672 0.69633037 -0.12673382 11.983315 0.034536898 -4.024549 1.9333696 -2.3856897 -1.8854718 5.36344 9.65055 -0.21421242 -0.062451493 4.281783 -4.7156887 -0.8041225 -3.59834 2.1630008 9.879861 -4.108675 0.0027085245 -5.622647 1.985536 -2.709492 -2.1619062 4.256878 7.260116 -3.8450851 3.9872403 0.49668628 0.16054955 7.55642 -1.1075912 4.074454 -1.2507263 -0.055432484 5.9196215 -6.296203 -4.468352 10.244938 -1.6779405 -2.2226434 3.2573023 6.642788 -0.27806777 -1.3479583 -3.4362388 1.7608551 -4.7536306 -2.2964087 5.316958 -3.3768802 -1.2443348 11.163539 5.699392 7.409056 -1.8932116 -0.95651627 1.1322968 8.714817 2.9159484 -7.2869077 3.693792 -5.1339264 12.960622 -6.144842 2.1984484 -0.78146684 -4.2627916 0.5460343 -2.8626173 5.855867 -1.6318383 3.0922081 -5.4210076 -1.1313832 0.97614896 -9.600742 -7.685236 0.86491644 7.0751762 2.5781848 -3.275009 -5.0456038 -4.0072536 4.7406726 -4.956262 -0.15388289 1.3686596 -0.93675977 7.7864017 -3.6955304 -0.0135157555 -2.6607478 5.2348146 6.3499136 1.4178963 2.0829427 -4.8134174 -0.89652115 6.7248845 -8.921716 7.716053 2.6334267 -2.805125 6.499606 3.6460981 1.2195135 -10.495708 0.7632291 11.060609 3.4961355 3.4248488 3.9443352 6.8302603 7.213371 -4.043796 -2.214033 -1.4445636 4.2515864 1.5599825 -5.2887278 -5.843234 3.2448444 -4.3473234 -0.858858 -2.3268075 -3.004882 -10.691402 4.4540625 2.2730331 -2.851801 4.571337 4.322721 2.3659396 -4.781788 -2.4515688 1.9913245 -4.5010414 -4.855866 -5.2957525 -0.7045078 9.396035 2.203851 -5.2764487 -4.447694 -2.3731194 4.987383 2.0350745 -0.90918714 -1.5615709 -2.4572904 0.21267217 5.7355404 -1.4773504 4.18601 -0.8903349 3.0285385 -7.119787 -1.717356 5.6678014 -2.5274491 -7.506903 4.1893644 2.0218353 2.7169273 6.7255163 4.542942 1.2538359 -4.7284837 0.748194 0.5406693 8.425687 -0.81261927 2.5840068 4.302577 3.0754292 -3.2527614 3.5539923 7.4995303 2.3057396 2.949386 3.9692826 -3.693029 4.3143463 4.8177767 2.0003843 1.0876411 -2.8247046 -5.391824 2.3175611 1.3544812 -0.054989964 -1.9353878 -0.309171 0.59606504 4.0044303 -6.601965 -1.8659614 0.15414798 -3.669185 -5.908378 -1.1662533 -0.4105169 0.5228573 2.8815637 1.9080875 1.2366507 6.942663 -3.847193 2.8477983 1.9891118 2.227125 0.2181412 -0.99260795 -9.648916 -4.5621114 -3.2673612 -5.468799 1.3548081 -3.1968703 -2.9408019 -1.3574834 2.7448366 -3.4471064 -6.2400966 3.2980442 4.268824 -0.59949636 3.5063787 0.8576705 4.032594 4.964003 -3.2878916 2.4103482 0.52589464 -6.7954397 1.0081749 -5.6152945 -0.10250729 -7.610729 -3.3467493 2.8284655 -2.0470638 2.806078 0.62286484 0.70244944 -1.9041886 -5.1618295 7.900669 5.178364 -4.1603203 2.0378883 4.777467 -1.6556759 -6.205494 -12.268587 -3.289545 -3.363235 5.424225 2.5663354 -6.694535 -10.83492 0.58626086 7.866672 3.8645735 1.0776455 -1.5361171 12.724131 0.2917843 -4.4400067 -11.242281 3.727679 -4.3352776 -0.21786845 7.3286695	Rel-(+)-(1S,4S,7R,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol.
4241719	-3.4516456 6.096411 -3.5024548 -5.1780586 -2.3450823 -11.165048 -7.2027354 8.71433 -0.37294585 2.2919233 6.226657 -13.887515 0.36974114 12.349424 7.1779747 -4.9288073 8.715379 2.391242 -15.759785 7.664625 -7.3547006 -9.946671 -0.60350627 -13.546229 2.3859417 1.4945154 -0.39389202 10.849171 -7.308936 -8.6998205 -3.204265 -2.7106543 7.784704 9.412475 0.988678 9.800505 1.4792918 7.706546 2.0999846 3.9653404 -5.0622015 2.996148 0.39249983 -10.659994 -2.944404 -0.55287546 10.166272 -2.7652543 -1.2685043 9.507616 9.631253 0.22479005 4.424355 10.498464 0.2815122 0.32341623 -6.965985 -7.532897 -2.9273453 -2.1795497 -2.616245 -6.629716 -1.1961145 4.409048 -4.3761597 2.2398195 2.612694 4.2576823 0.2843017 5.847499 7.1197314 2.0833406 -4.6706805 -1.2179081 -4.5663004 -6.1776423 -11.146142 12.102549 12.346902 13.135624 -0.05222851 -9.244037 1.2848095 2.8118463 2.0657845 -1.5526104 -2.4371166 0.9354489 11.300969 -4.581045 -2.175497 -4.0726447 -0.22712529 1.7192513 2.3176754 -0.03999694 3.2362123 -2.2220612 -8.456201 -0.15339796 -1.7512338 -8.25136 -11.697244 -4.758853 4.073552 1.1275543 -0.8366082 -5.587625 2.4924219 1.7847586 -3.4842303 -2.2135313 -6.80289 -2.1645236 7.618215 -5.28787 5.2923546 1.7650594 4.1099114 13.670899 7.0080323 -0.66135657 -8.220384 -4.8682942 10.262099 -8.217989 9.774552 9.832841 -4.6836405 3.2985613 9.0442705 2.8392448 -13.387505 2.478982 16.243443 6.8758926 -3.696589 -4.5691547 12.856848 12.699306 -6.7487903 -2.9262624 -2.65379 8.354827 15.000065 -14.941903 -5.322824 3.0511782 -11.503866 3.4485192 11.915645 -6.559255 -20.62822 3.2900324 -3.2628877 1.8821934 12.594192 4.4685307 4.773125 -10.496736 -8.582841 0.30058676 -3.8270113 -6.3397813 12.074907 -8.40997 15.828738 7.2631273 -6.996356 -2.5896635 1.0625316 2.9771862 10.297063 -2.0084574 1.5147572 -1.6634902 12.566166 4.841208 -6.25477 0.5332639 10.902464 -5.7138033 -13.557786 -2.6420712 7.5855565 0.5433606 -11.534788 5.9318953 0.943197 2.8572526 11.653904 1.7851098 0.7287347 -0.10741302 -10.770484 -2.8984141 6.2914143 0.8613547 -1.0911773 -4.2089386 -4.75672 -10.562146 1.4356086 7.3371434 -4.402801 -0.080294885 2.6533473 -4.0940127 8.97541 4.2091107 -2.2742407 12.14111 3.2576463 -2.0390015 10.592274 0.04672277 -6.2674375 3.236872 4.7520103 -5.1377916 0.53865397 -5.194501 -13.785702 0.86531806 -13.292216 0.5859594 7.4982457 -0.48715648 1.6151977 -6.6058064 4.8091197 13.724897 0.3164683 -7.132509 -4.128016 0.68524903 2.720066 1.6050165 -0.578366 -1.612947 1.577871 -9.503864 -9.666918 1.2197838 1.8645341 -8.743904 8.267026 1.4163034 -7.7053976 1.0957775 9.036654 7.7400537 4.0206017 -0.19957408 -6.2232037 -1.8244256 9.883377 -7.641969 1.6396846 -14.287144 1.2942555 -10.889488 -7.354188 5.843486 -10.728233 0.059240565 2.1458135 -1.3752644 2.8031209 2.6687238 2.396247 -0.5650835 4.805876 17.954805 14.879999 -1.6421278 1.7255242 4.837883 -1.8031423 -2.626112 -13.618595 -7.4833984 -2.9051266 6.6866693 8.52256 -6.651008 4.6387596 -0.68289125 11.503889 0.90487784 6.6381435 -0.8604874 10.374952 -5.0160613 2.9545171 -7.9036293 4.621722 -2.401733 6.8262606 10.866651	2',7'-bis-(2-carboxyethyl)-6-carboxyfluorescein is a 2',7'-bis-(2-carboxyethyl)carboxyfluorescein compound having a carboxy substituent in the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.
65562	5.2493196 15.268267 0.25444934 -0.1958017 5.616725 -16.202162 -2.777419 11.527729 9.200496 7.1133547 7.7071924 -9.875245 -4.1402287 11.710199 4.3869495 -1.3968072 4.532064 -0.5341171 -21.26123 9.743434 -10.844417 -8.996219 -15.853535 -3.1670177 -10.909929 1.2854618 -3.6746733 9.538388 -0.99437875 -7.0460014 1.7484124 4.015457 3.7327762 4.6438003 13.957643 0.7554469 3.1485238 8.328835 1.4276627 -6.9893775 -8.513608 4.466772 -3.7713652 -5.115707 -9.988047 0.55013704 5.2901835 -0.81935227 1.4496757 2.7163277 11.182062 -4.774993 6.4089055 6.1928945 9.776634 -3.8604765 -2.0959282 -2.7904475 -8.399565 -8.343984 1.9543786 -5.0094814 6.7956743 9.119351 -4.5122523 -0.34786135 1.2368793 1.0531874 4.4517384 2.5636616 0.7855904 3.1543593 -13.601106 4.7410717 0.9246539 2.2441525 -11.450259 9.539459 3.5369654 3.8738315 -2.138381 -5.228795 1.5340093 4.0380473 -2.811744 -0.5643697 11.192466 1.8741888 9.156923 -8.888235 -2.7485178 -3.9140303 4.5199103 -2.72293 -5.7995234 0.13657144 8.740591 -3.5091417 4.5865417 -1.7633083 6.1372175 3.8968837 -10.339682 -0.8930421 2.8556952 -1.6771426 3.4020677 -1.1786311 4.23631 12.280439 -9.895584 -2.494516 -2.6340542 -2.1475453 13.418468 -2.2659001 -0.96073306 -0.08632243 11.628526 5.370803 10.645128 -0.42147896 -21.36356 1.6129283 8.090712 -11.248998 19.041412 7.9765663 -2.9029052 11.284881 3.951236 4.2476673 -12.866973 11.831809 20.080206 1.3470445 9.713492 0.0033015013 13.6893015 12.0511 2.163117 -2.690443 1.6880834 8.639214 14.798951 -9.071169 -4.1824107 18.53424 -15.602868 3.0198102 12.446252 1.4420953 -18.752707 -0.999317 -3.7818742 4.801564 14.703393 13.144769 11.873127 -6.56468 -5.0397615 -0.62949026 -17.924965 -3.182166 2.2125921 -9.476123 22.244896 4.8453727 -6.52385 -3.7904997 5.306583 3.2087507 11.220164 -6.720622 0.2607468 -3.3790214 10.841174 1.231243 6.69014 4.2790804 -3.54074 -0.57902396 -2.2765698 -4.3776984 10.483797 -0.82131755 1.9787667 -4.965154 -0.4722014 -5.8266063 11.386679 4.7128835 2.502806 -3.168671 -4.3537827 4.978603 -0.036848158 -6.010724 -4.6196365 -1.2252347 -2.601632 -5.9464383 9.315173 10.240475 6.1031103 4.781047 0.2206352 -5.217699 8.179017 9.827767 3.7606864 3.444986 -1.7096181 6.87012 -1.6546319 7.859455 2.4144366 6.63174 5.863327 -2.3402634 -3.7530766 -14.748192 -4.4964533 3.8691804 -6.005365 -9.243508 -3.721687 -2.835004 3.1238868 -5.317654 -0.56400836 7.18572 -0.4529311 0.7005475 -3.5958707 0.03813982 10.279814 -2.9657896 -2.5919342 -5.221373 1.5321039 -4.634198 -3.7672896 -1.0734953 8.050127 -1.8410985 -1.0091126 -4.7383585 0.5677546 -4.702169 6.2064734 4.709589 5.022881 0.30535537 1.0311849 7.865387 -1.9259968 -15.046882 -4.649281 -1.1622403 -5.070664 -2.9048917 -1.514754 1.8606765 2.4428236 -4.2964983 2.1314552 0.07216185 0.31160522 -0.5517622 0.7422749 6.1342225 6.926615 -7.7602453 15.75699 3.5129688 1.2097356 -10.482678 -2.1044188 3.3877206 5.288025 -8.070321 -4.08203 -0.27111995 3.351688 -12.646173 -0.041740492 -6.8890724 2.727558 -5.5223627 3.379585 -5.039849 7.8947883 -5.692314 1.141112 -7.910669 -4.504995 4.040253 1.3673617 4.7128625	Cordycepin triphosphate is a purine ribonucleoside 5'-triphosphate. It has a role as an antimetabolite, an antifungal agent, an antineoplastic agent and an antiviral agent. It derives from a cordycepin.
1549441	-0.5912299 2.8169951 -1.2583168 -4.519108 -0.5969033 -6.6252933 -0.7638769 2.1027808 -2.469621 0.8840463 2.0971215 -5.613385 -0.08287954 -2.6843505 -1.9124739 -3.1132963 -0.6564395 -1.8618826 -6.0559616 2.7934947 -4.104917 -3.8984642 -1.4417226 -3.3767877 -1.9006027 0.7417203 2.2991402 2.263554 -2.0933397 -4.8775086 0.27153715 -2.441595 -0.03221497 4.7278843 2.4830263 2.2312918 -2.0817082 2.5059326 0.9822969 5.946372 -2.4657817 1.0661865 -1.4227426 -0.8847111 -6.5477877 -0.3850697 -0.5836919 1.9500635 -1.9195095 3.922364 3.1383784 2.0575504 -0.25305983 2.314131 2.5814233 0.34680796 2.5664172 0.40407524 -0.62471086 -2.696666 0.3351215 -2.6252306 4.25871 2.468092 -5.1609626 3.4157882 4.3137407 3.1594787 -0.74269474 1.2800652 1.4229426 3.9586742 -5.576881 -0.7134801 -2.7224314 -0.83078074 -2.6601534 -0.6204884 0.682573 5.5769205 -4.912975 -3.0533245 -3.3367417 4.4255285 3.8956423 -3.0969944 -0.7959747 2.877509 2.7125428 0.91678786 -2.0179489 0.11752972 -1.9386896 3.81851 -1.3105952 1.6218604 0.7489219 -0.9290041 -3.3416798 0.7981429 2.3390667 0.37970614 -2.2748775 -2.4926052 -0.023118831 -2.9957595 -1.5390232 0.1644356 -1.4879563 2.3851767 -2.8211403 -2.730017 -3.7037215 1.2607429 1.4012941 -1.2990574 2.8145964 3.1282866 1.2227503 3.370211 1.0837443 -1.0124748 -2.8756974 -0.38133115 0.9997333 -3.1134646 6.3047237 5.9913015 -0.46333084 0.47302887 6.4009733 0.75075495 -3.8773417 4.484195 3.3597355 -1.4937228 -2.2289622 0.14891106 8.027357 -0.14359039 -0.63991374 -2.5028956 0.15612924 2.943923 6.023835 -5.7762976 -1.8299965 3.6165419 -3.6531715 -0.2468615 1.3437593 -0.5699064 -3.0343375 1.3734709 0.1063657 0.23982993 4.763902 2.5986636 3.7847626 -2.2589173 -5.16039 -0.20841675 -1.2009896 -3.966484 0.64478284 -4.746049 7.35199 2.5367672 -2.7864997 -0.49619374 -2.4418416 3.4041088 2.251457 1.4179239 -0.02433915 -2.354629 6.9154286 5.5978255 -5.348593 -7.459307 3.4942281 -2.0383258 -3.6143591 1.3547603 3.442882 1.9638577 -2.6708453 0.6895961 3.4051445 3.578247 6.1966534 4.3324394 2.2705188 -3.0896163 -2.2235522 0.7289149 3.0606015 2.0536318 1.3722155 -1.2214217 -4.094093 -2.283308 0.9067329 3.1417463 -1.0297878 -1.2394661 3.674887 2.1673672 3.4923992 3.027392 1.4781106 0.15189217 0.015825793 -0.10634972 2.3110623 1.9006152 -4.1312294 -0.109790325 2.8558125 0.90896785 0.1653046 1.8057331 -3.4646263 2.2543783 -6.2242417 1.1770539 -2.5080748 0.9995927 -4.7152085 3.4991598 0.5219508 2.45886 -5.5417743 -1.9211273 1.8592305 2.5960155 3.7179682 -0.93033665 -0.37516963 -0.47428048 1.8294214 2.0849829 -0.35509187 -0.15081672 0.8591365 -3.148076 -0.49098566 -0.10987347 -2.4819977 0.57738996 5.034896 1.6245904 -2.0623124 2.7881098 -1.7390686 2.1115282 4.048388 -2.1044831 2.0825949 -0.35202777 0.67364216 -4.1527567 -0.23491444 -0.080162615 1.7879012 1.0401185 2.674036 3.0117035 3.6678057 -2.3996253 -2.1035194 0.42964703 2.154023 2.9648097 3.637019 -1.135706 -0.52429736 -0.25570333 -1.6199201 -1.4419353 -3.2752273 -0.26069674 0.35786486 1.0709981 3.746181 -0.9002968 0.83021474 0.99316806 1.2133743 -2.5098119 6.763452 -2.1997087 2.6374645 -2.9457896 -1.8119093 -5.0412197 0.5441966 0.63406074 2.6406536 2.5989516	Ala-Asn is a dipeptide composed of L-alanine and L-asparagine units joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-asparagine.
5460301	-0.24954274 3.4561172 -0.31218088 -3.1329925 -1.182411 -4.2932587 -2.8984745 3.1797502 0.22585228 1.4483869 2.5307088 -2.2642 -0.6104843 0.7383187 0.6717856 -2.2836993 -0.034219176 -0.1298685 -3.6130946 2.1490679 -3.7558792 -2.8312294 -2.0423443 -4.117705 -0.25529268 -0.74253494 0.35423157 2.2407188 -0.88355136 -4.07243 -1.2537329 -3.0624855 1.385519 2.3726978 1.3683718 2.692498 1.8132855 2.0220797 1.2016636 3.1281745 -2.9714372 1.7646466 1.4146597 -1.0880095 -1.8218807 -0.21683915 2.6045182 -1.8875935 -2.3617554 0.60723114 5.9748464 -0.25268793 2.3486288 3.8705773 1.1455481 -0.8067377 -0.3087225 -3.0791967 -2.914355 0.30635896 0.5174302 -0.7806365 -1.0128791 0.061838236 -2.0452654 2.1756682 0.92486817 0.69817424 -0.4758358 1.7579958 0.9136487 1.7946565 -3.1450322 -2.1625829 -3.6456857 0.024231851 -3.6636908 0.5993757 1.7725753 3.4609842 -0.46660218 -3.6525319 0.65103364 0.25418735 -0.6233187 -0.74062324 -1.2259002 1.2386961 1.1359016 0.044306204 -2.3158224 -1.5808762 -0.9771187 1.7793008 -1.6209084 0.6181614 1.347662 -0.58052635 -3.6555827 -1.2749299 0.026194721 -2.5124652 -2.9108012 -2.153751 0.7598921 -0.94442254 -0.28146473 -3.141359 -0.14760497 0.9490861 -0.3557873 -1.9479963 -2.6129396 -1.0612215 3.974456 -0.93935347 2.7535398 0.44261515 2.548427 2.1091263 2.6072547 -3.1432016 -3.3149118 -1.4424549 3.0300443 -1.9526099 5.1389027 2.7776344 1.0642179 -0.14096346 3.2307777 1.4172044 -4.9282184 2.8611803 3.9263632 2.2747004 0.35150325 -2.9701982 3.6784909 2.9273348 0.7888958 -1.286795 -1.4396362 2.5758142 4.586666 -3.8384504 -0.11900076 1.8974906 -1.6784093 0.43468302 2.8782146 -1.0812169 -5.416172 -1.0216489 0.820734 -1.1762093 2.9517581 -0.8278345 0.87959737 -2.9000926 -2.4339812 0.11782086 -2.064433 -0.9227958 1.8249192 -5.6121016 6.111036 1.4286704 -3.246852 -0.103764385 -0.2619334 -1.917855 4.1344094 -0.024398968 1.8224812 -1.7388183 1.1428212 1.4061244 0.8067656 -1.2324804 4.433746 -0.30966133 -2.4791863 -0.28145415 0.9703605 -1.7242899 -4.209312 2.1312835 -0.8132584 0.8801617 5.7837 0.46080208 -0.26381606 -0.23379377 -4.3651347 -1.4040618 1.1757439 -0.30204937 -0.7203046 -2.072636 -2.1540258 -3.5091972 0.2888906 4.4465566 -0.8648125 0.89090824 2.747108 -0.740572 4.4993305 3.4086819 -1.165642 2.0242221 1.472119 2.2697043 3.8362834 0.6636458 -3.1606407 -0.69782877 0.2338113 -0.27924997 1.4098883 -3.5570478 -4.4861264 -0.08377799 -4.622261 -0.07174434 3.384994 -1.3488334 -0.9320421 -2.378065 -0.62541825 4.6480684 -0.92248994 -1.3882059 0.30939046 0.72218084 0.39341003 -1.8454673 1.096734 0.5799552 1.4691889 -2.6097178 -2.87368 0.09220734 1.0524498 -2.9302645 3.1726453 2.3909016 -2.2425826 -0.3982484 3.5825 2.096672 1.3182778 -0.69588435 -2.3146317 1.0808405 2.3690782 -3.0534377 1.2412235 -3.5010746 0.11474198 -1.5246973 -1.8107915 1.1382055 -2.9559026 -0.17405762 -2.2025943 1.6624894 1.5195307 1.1309565 1.4012249 0.94091415 4.3415365 6.26709 4.894113 -2.775755 3.425206 0.7996249 -2.1290886 -0.22574496 -2.502064 -2.4194071 -1.521238 1.3729994 2.1219506 -1.7345245 2.4490726 -1.553008 0.15058921 -1.8041489 5.0529222 1.18923 2.2120557 -2.1649156 0.74606884 -3.1298563 0.16560285 0.5295369 1.057675 2.6167345	Quinolinate(2-) is a pyridinedicarboxylate and a quinolinate. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a quinolinate(1-).
135774241	1.4458673 9.7734995 0.86518353 -0.82491827 2.3450594 -13.536202 -3.6387734 7.0207086 7.841422 3.7696962 5.428629 -9.285371 -4.48451 11.08467 2.3591273 -3.6240914 2.274214 -2.1534998 -17.98558 6.606229 -8.498845 -8.114353 -11.105434 -4.104797 -7.5966735 0.30312183 -1.7877332 5.272988 -0.26621506 -6.1130695 1.249077 0.06743927 3.047033 5.090984 11.608207 1.6651709 0.1377974 6.1232843 1.8327295 -3.282237 -5.101613 1.180819 -2.5928047 -2.9976401 -5.3579464 1.0293039 2.7015064 2.101888 0.32791388 4.758784 9.172898 -3.4818 5.4960165 4.75081 6.828152 -3.2099738 -0.7230967 -2.6832907 -6.46739 -4.183578 1.2844185 -2.6744573 2.9842823 3.0736146 -3.6187356 0.63557625 1.8495566 4.1080003 0.45298618 -0.6681608 0.9066956 1.7936732 -8.206215 0.09129268 -2.0019255 -0.3375897 -8.88832 7.5193467 3.3632782 3.5983818 -2.814697 -7.2782373 0.73438555 3.3693492 -0.7452313 0.083810255 8.202347 4.2752056 5.5461893 -5.433231 -2.3501842 -1.9688951 1.3888023 -1.0646312 -3.9787705 -0.22709171 5.476609 -0.23418173 0.03510265 -0.50996614 2.584671 0.7679515 -9.118808 -0.04674817 4.2589045 -1.5774432 3.7287693 0.07001561 2.4672468 6.5639853 -7.174429 -1.068436 -1.201632 -2.602279 12.17765 -2.6475914 0.07976407 -0.37806672 9.546561 6.606234 9.77623 -1.2518224 -15.94358 -1.4204851 6.9191175 -8.799375 14.517883 5.226916 -2.177313 8.020425 3.609294 1.7377822 -9.767082 9.1737585 16.05527 3.0948534 6.637715 -1.5347093 11.088857 10.369691 0.45162046 -3.4490862 3.0460563 7.319529 13.555981 -3.6878858 -3.368032 13.428577 -10.348554 0.68626136 8.925854 2.0692737 -15.339496 -1.6306437 -1.748666 2.427578 12.586176 7.1448255 8.68209 -5.4863396 -4.5959024 0.26847255 -11.937365 -3.899449 3.7041912 -8.258585 17.543179 4.721682 -5.9481497 -1.4991826 3.2951436 1.3428459 8.252587 -6.334811 2.0089757 -2.2699728 6.8678584 2.3129127 5.7238045 2.4447935 -3.2180789 0.56028074 -1.8151512 -3.9443467 5.886985 -4.8839164 -0.27768302 -2.2442346 1.962229 -4.143525 9.355067 2.6842413 0.101063326 0.32098997 -5.6011477 3.145468 -0.49434397 -4.012481 -2.7077065 -1.0574151 -0.045653403 -5.4707875 5.618165 8.626211 4.036603 3.6487322 1.3491422 -3.9951637 6.404816 6.439835 2.1166997 3.2429593 -1.5065936 5.644704 -0.21762213 5.904644 2.721415 4.5915394 1.6033695 -2.8139567 -2.2181582 -12.971923 -3.9720094 2.3206227 -5.8663354 -8.273276 -1.3746966 -5.2986565 3.0671213 -3.9702365 -2.3952074 5.2817845 0.31246337 0.5783148 -1.7907009 -0.078779094 8.558268 -1.4744397 -0.54263145 -2.2550797 2.1660357 -5.962169 -4.043069 -1.9953299 5.4602265 -0.3673859 2.069148 -2.2824953 0.14458549 -1.569096 5.5727396 3.1455567 2.0498981 1.6074593 1.3589034 5.9687057 -0.6126995 -11.595453 -3.0061 -1.8333215 -3.1714544 -3.2375362 -1.1093918 2.7920098 -0.18499772 -2.3097441 1.2697412 2.053487 2.1250522 -0.0105793625 1.4840573 4.847214 4.2155604 -1.6439558 11.527978 3.3632894 4.326165 -6.019319 0.50868446 2.1404834 2.470108 -5.9058213 -2.2303076 0.13574474 4.7909284 -7.3521175 -1.8265944 -4.51902 3.3731294 -2.7705107 2.9453306 -0.98128015 9.250898 -3.667115 1.6141827 -6.366524 -2.7419953 1.4451028 0.635712 2.7548888	Guanosine 2'-monophosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of guanosine 2'-monophosphate. It is a conjugate base of a guanosine 2'-monophosphate.
52921590	-0.2582542 3.274024 -0.34419012 -7.5036187 0.87335944 -8.250029 0.9730257 5.101104 -4.1403503 1.755443 4.009802 -8.679056 0.9575329 -4.3424067 -3.0949705 -4.625743 -2.9356556 -0.6742095 -8.418645 5.0587716 -8.559239 -6.0342045 -4.2513027 -9.244204 -3.0728397 5.184476 3.78099 3.0339618 -4.346861 -6.755959 0.15831493 -2.9989474 1.1941432 7.405772 4.2352767 5.1253896 -2.0297277 7.2959733 -0.6957816 9.266079 -2.791229 -2.2950182 -3.1643164 -0.81426096 -9.779827 0.4669572 -1.2949783 2.970472 -3.618049 5.6025343 4.6322765 2.6700351 -0.09549377 3.8934832 5.096238 -1.7835698 3.7585104 1.153672 0.22988486 -3.2232804 -1.6256437 -5.0579724 8.129103 6.9460063 -4.5255904 4.1983404 3.5929453 2.6215534 -0.70480424 1.3849725 0.7520274 4.813185 -7.733231 0.628358 -4.092695 -0.24835661 -3.4974155 -0.16587813 0.62950265 6.002841 -8.315996 -4.105905 -2.6005087 5.7360597 5.008149 -3.982307 0.5744746 5.3306193 5.553122 0.17544572 -1.5832794 2.2175791 -1.2020241 4.7462587 -0.8527162 1.1625785 0.9083507 -1.7731614 -1.9200708 4.015199 4.4018617 4.5291667 -2.675448 -2.4884 -2.3099616 -2.6183817 -1.095488 1.2966834 -0.8601481 5.7287374 -4.2110376 -2.8981633 -7.178847 1.1397154 1.3931347 -2.193827 3.0418015 4.286777 2.4326224 6.809574 4.108002 0.14265732 -6.5376296 -0.4319188 1.6878904 -7.1400175 8.56107 8.0680065 -0.72130585 2.2019317 10.672005 -0.8102647 -5.2286415 5.978419 6.440634 -2.5724125 -2.083775 0.26672637 12.775029 -1.2983186 -2.3347628 -1.1993133 2.9889636 5.8945913 9.292676 -10.648849 -3.5841587 7.0243745 -6.5829115 1.3121343 2.554126 -0.60954946 -4.115176 3.8171809 -1.7929114 1.3340056 7.68373 5.1938734 6.684888 -2.5786874 -7.045593 -0.66407967 -3.4478226 -6.054479 3.3548517 -5.999938 9.535986 4.437861 -3.7222655 0.73454565 -1.8850859 4.9508743 1.3280406 0.23462674 -1.0971639 -3.0884705 13.371844 7.634646 -10.463727 -12.709249 5.7763224 -2.6077254 -4.396895 2.2840714 7.5344505 4.5496364 -1.8156697 -0.72555065 4.9596224 5.15451 6.7425194 7.776356 0.9163625 -4.46002 -3.4390893 1.9244493 2.5845566 3.6563194 2.3933764 -1.9343232 -6.5899367 -3.2420905 3.603666 4.582119 -0.48196423 -3.6443524 4.2823825 2.3160338 3.6942463 3.384384 1.0268596 0.49015048 0.48450536 -2.0110292 2.4173152 3.153439 -6.4508004 0.47052088 5.4668136 -0.14030816 -0.92343307 5.0604525 -4.643857 4.204357 -11.6751795 0.35008287 -6.140958 2.9095938 -6.6033993 6.028311 -0.74204123 3.8125453 -8.283493 -4.486209 3.065959 1.8354707 5.841237 -0.63994884 -0.9900512 0.058774687 3.632987 0.6076883 0.58331215 -1.2922542 2.0845122 -2.6488686 -1.2910471 -3.116279 -4.517675 3.080021 7.7650676 3.217242 -0.33298045 4.5959735 -3.8106735 1.0692652 6.7741857 -6.662182 1.9327092 0.52194405 -0.0046629272 -6.418282 -1.1422443 -1.29675 4.1199126 0.9898837 6.19595 3.6153429 7.0278854 -4.165274 -3.682463 -0.25039065 4.395566 3.1062825 6.2195177 -0.6092312 -1.5989524 -0.41223785 -1.4678642 -2.2399137 -5.221138 -0.8295028 -1.6274475 1.3446636 7.996946 -1.2223384 0.9826306 1.6830466 4.2168293 -1.6408261 10.830136 -2.7846823 5.174836 -3.2125778 -2.4570365 -8.809471 1.2913674 1.4939255 5.6765833 4.142303	N(6)-(L-homocysteinyl)-L-lysyl-L-alanine is a tripeptide formed between L-Hcy, L-Lys and L-Ala in a linear sequence, with the peptide bond between Hcy and Lys being from the carboxy group of the Hcy to the epsilon-nitrogen of the lysine.
71581243	9.713611 21.31744 7.5697517 -11.418151 7.2601852 -24.784084 -6.1232314 18.601212 1.6428821 15.831428 20.15777 -16.932295 -0.1443313 5.9364104 4.966349 -13.323058 5.140406 3.2812676 -34.81335 10.527831 -22.833788 -18.948782 -17.658667 -22.938936 -17.977537 12.105856 4.457886 22.030897 -11.451561 -17.926527 -0.82133377 -5.42301 1.5879589 18.215563 23.30802 11.33641 1.3615772 26.048016 -1.528273 9.108374 -13.840732 -6.699422 -3.9685743 -9.192884 -22.41306 2.1363935 6.9087386 1.2557762 -4.7627134 9.988372 25.968025 1.2276667 17.493727 13.622127 20.233328 -10.266834 3.3382716 -3.0207853 -8.50009 -13.721206 5.1575656 -17.633175 8.42007 19.983027 1.3715991 -0.4168923 7.1343346 0.3067194 7.6473427 -1.0255882 0.9693588 5.6007576 -21.445986 9.898925 -3.0593433 3.1172802 -18.410479 10.728473 7.4540877 5.976755 -11.791963 -11.191996 -0.6796131 11.813027 3.296565 -2.2408895 13.763985 9.682753 22.08184 -12.498051 -2.3901238 3.4704518 10.63616 1.416461 -7.818821 -0.48915434 15.4684725 -1.4407331 8.964492 7.834483 12.275096 11.0962515 -13.199884 -1.4468758 -8.387383 0.65319383 2.0990107 -1.6741059 10.895986 26.161386 -20.864073 -1.1515334 -17.088913 -3.8244953 15.1002 0.46767813 -4.5336394 2.3419971 17.581602 18.367325 26.710789 -1.1895441 -26.145548 -0.5386471 14.490895 -32.66693 31.476282 22.117044 -1.7627928 24.772154 19.510527 -5.3758307 -18.696709 19.636042 27.704496 -0.25110304 10.914224 1.025238 33.019283 15.14662 -4.2795444 -5.2108855 4.721661 18.951258 31.839306 -30.913925 -7.162766 31.892244 -26.983057 2.9045858 15.304813 1.0687568 -26.566055 3.0798059 -8.218372 6.5727115 19.609467 25.708057 30.592438 -10.9177885 -19.398031 5.011956 -22.751781 -14.89009 14.325706 -10.937281 27.851816 17.590376 -20.708464 3.645198 9.279933 16.864458 9.599714 -6.0597944 0.18318924 -6.914068 30.383785 11.819384 -5.8603363 -12.662121 2.3424215 0.9113979 -9.10069 -2.6315193 15.77333 3.157443 -4.401563 -2.9901845 6.5988755 5.0558314 14.688149 20.49518 0.27341065 -3.527455 -7.4859447 5.871791 3.5635068 0.581197 0.55472875 -0.3054803 -12.469103 -10.810853 12.871392 18.416647 3.7452736 -0.87183034 3.1615481 -3.3333263 13.53501 12.712041 -1.0022502 3.1024635 3.6861618 -2.945946 0.076440364 8.563992 -7.3426485 5.167516 18.014755 -2.660388 -4.6311026 -3.578874 -12.234738 9.734452 -27.147463 -8.564434 -7.084272 -0.93357027 -2.7948866 2.229616 -1.0954206 13.715946 -8.1293545 -9.413332 2.471479 2.079051 24.993292 -5.399538 -4.313684 -4.796312 6.3325214 -2.060867 0.6456362 -8.565132 13.758056 1.8118193 4.536947 -7.0938206 -5.82719 5.25962 17.59108 6.5318704 5.259259 1.2733316 -1.0001254 5.7471423 9.351253 -22.919777 -9.537357 -7.6357403 0.6352488 -11.268425 -3.887843 -5.9924216 10.109646 -3.5922341 6.392975 -0.31434572 14.71715 -7.9568863 -3.7106657 3.8103416 14.88247 0.991148 21.003027 12.214533 -2.5319238 -14.615303 5.4685764 0.23433107 -1.1901159 -6.458845 -11.316664 -1.0283095 18.566242 -4.8003793 0.5271459 -9.152624 11.796671 -0.105792925 21.121141 2.575568 17.40463 -6.0868707 6.889825 -19.25483 0.48254952 9.39452 7.6471972 10.1966505	(9Z)-heptadecenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z)-heptadecenoyl-CoA. It is a conjugate base of a (9Z)-heptadecenoyl-CoA.
14514	-0.2044998 0.9958019 -1.3567433 -1.7979051 -1.1176345 -2.207847 -2.4052267 1.7523406 -0.2672182 1.1015797 2.7497406 -2.7663016 0.4587507 2.998955 1.3737947 -2.484234 1.621166 -1.0306959 -4.5599327 1.2686487 -1.070221 -2.498479 -0.9229448 -1.8821322 -0.0103003215 -1.0046892 0.25736633 3.0929499 -1.4025525 -2.6373227 -0.092023216 -0.70923454 1.2188457 1.8138624 0.65285903 2.5948353 0.5250999 1.4987001 0.89366955 0.46517205 -0.012977213 1.9474831 0.32559216 -2.7041733 -0.12333365 -0.5966691 2.5473967 -1.2943091 0.19746459 2.406654 3.1790264 -0.6887318 1.1785576 2.3999767 0.6295603 0.08852409 -1.1635605 -2.2602115 -1.3326862 -0.024887979 0.36660045 -0.95200765 -0.3331751 0.73603 -1.9106553 1.5043961 0.8666193 1.3237361 0.06482299 0.98160154 1.3951852 -0.0050428957 -1.8506949 -0.2263364 -1.1977702 -1.0891275 -2.7928596 2.1592693 2.8455167 2.828482 -0.69736564 -1.714439 0.4209226 0.8605571 0.8559404 -0.89104384 -0.048923492 -0.5631481 2.3931074 -0.91273254 -1.3808904 -0.925409 0.22769554 0.9296663 -0.051976867 0.4269864 1.193417 0.4835696 -1.3834958 -0.39619452 -0.6976092 -2.8780253 -2.0875611 -1.0271617 0.9058541 0.828251 0.03939046 -2.068683 1.1151353 -0.35094437 -1.2695993 -0.041015588 -2.1995888 -0.796532 2.4125085 -1.493049 1.0254635 0.65781665 0.7643203 2.7713633 0.83410454 0.18402867 -0.4671295 -1.4712253 1.9808084 -3.26752 2.6570718 1.5193924 -0.4586774 1.605083 2.10913 1.3123746 -3.585899 2.2316318 3.1408598 1.2726483 -0.5965267 -0.6274519 2.9022005 3.9309583 -0.9681592 -1.6048243 -1.5611887 2.0487316 4.1371775 -3.5914102 -0.32918435 1.2981924 -2.4743478 -0.7706625 1.4961662 -1.3254473 -4.7322125 0.9716136 -0.010096833 -1.0543696 1.5631962 0.75878495 0.94343346 -2.8102531 -1.9500368 0.21643306 -0.85580415 -1.9491483 3.0894787 -1.0610993 3.4287503 3.0758321 -2.742446 -0.6665633 0.73677546 1.7535223 2.0727391 0.7443744 -0.2481942 -0.9011901 3.0490837 2.2518349 -1.4470727 -0.3938306 2.1940196 -0.3159245 -3.1416602 -0.11733938 0.057343908 0.19019595 -3.592843 1.9418068 -0.09675127 0.13376117 2.3307228 -0.088164896 0.2793783 -0.08010749 -1.2853045 -1.3603094 1.4464478 -0.5147344 -0.18230174 -0.08690549 -1.1668968 -2.6849005 -0.33963314 2.5899603 -0.9991822 0.025466975 1.0493364 -0.5712152 2.4555857 1.6117622 -0.99036133 1.847192 0.57654905 0.097485855 1.4058422 0.8084882 -0.6113639 1.6289718 -0.42391056 -0.89669716 0.0887708 -1.6743606 -3.1848907 -0.6779289 -2.2323394 0.5516515 3.1817043 -0.33078903 0.681815 -1.2178394 1.6153126 3.812559 0.1788393 -1.5168436 -0.5418134 -0.027126096 -0.97327584 0.05872896 -0.60585845 -0.9018736 0.7870452 -0.97145486 -1.9156053 0.009683549 -0.40059918 -1.514332 2.15156 0.715514 -2.2988536 0.24259388 0.5183767 1.7235987 1.5782396 -0.70306224 -1.5381311 0.11191106 1.0411218 -0.8434204 0.38153616 -2.9143522 0.043312237 -1.6714145 -1.5119728 1.5766802 -2.7826939 0.8351109 -1.2132474 0.80652654 0.27007282 1.4059983 1.098336 -1.3308653 1.0549479 3.268189 2.6230426 -2.105897 1.1594652 2.3972874 0.55451095 0.37959832 -4.0870085 -0.9349484 -1.087624 2.5424137 1.337012 -1.4625522 1.1376842 0.41512504 2.455439 0.48352474 1.5822086 0.4980238 2.7460034 -1.3442425 0.35517186 -2.7357273 0.47795218 0.29059905 0.12595901 1.7776047	2-acetyl-5-methylfuran is a furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively. It is a member of furans, a methyl ketone and an aromatic ketone.
24970869	1.1885793 3.582913 -2.2246866 -2.4293756 -3.5434542 -5.3543653 -6.206335 1.2443571 1.2520093 4.0520673 9.834572 -8.1806345 -0.3974509 12.040231 5.305637 -0.043343157 10.383673 1.1076385 -10.697242 3.4982755 -2.569748 -8.660986 -4.2892137 -1.6005387 -1.3372008 0.20555943 -1.6591713 10.948026 -2.5075092 -5.7263036 0.6155001 -0.77492124 2.1993356 4.7810364 4.789336 1.563077 -1.2859247 4.4607787 -1.2703037 -1.9326382 -4.3750877 3.2799766 8.041681 -7.8127813 1.6031277 -1.7618468 5.033045 -2.800472 -0.98655504 4.478771 5.5735664 -4.0455694 3.0164752 3.0969052 -2.3786263 7.276744 -6.5137124 1.9414763 -2.9158628 -0.36425653 2.4120595 -3.3988118 -4.848725 8.633066 -3.254311 -2.3242536 2.3969085 4.8295865 -1.5084566 1.6523519 -1.2344041 -1.6910881 -2.9873981 -0.51875794 2.3848975 -3.8126173 -2.658629 12.929264 7.76148 9.634727 0.019837499 -3.7031841 -0.10879603 5.5215864 0.75867057 -3.5039608 1.2891521 -4.516137 12.155004 -4.709461 1.8831415 -4.6335807 -4.4313326 0.6626078 -0.18340348 5.392608 -0.7132217 2.3362627 -7.9090166 -0.18303218 -0.56426674 -10.339926 -8.358382 -0.085669756 7.2934065 2.8468394 -2.119323 -8.483276 -1.4476888 3.2367308 -5.550023 1.0848073 -0.07587898 -1.9921918 11.229919 -4.791447 1.0620823 -2.9020975 3.9033613 9.590129 2.0908656 2.0813026 -7.0275292 -1.1168656 10.429042 -9.336774 7.008994 4.657363 -2.2935574 4.9601526 1.198537 1.821901 -10.958238 0.5723001 12.674269 6.929407 -0.35569435 -1.828167 6.5447206 9.109412 -4.2423434 -1.5118308 -0.5943004 4.286402 4.436081 -7.092808 -6.623744 2.1347468 -4.7366514 -0.9310981 2.9473472 -2.1175737 -12.485026 3.264799 0.42165345 1.2660413 5.198161 2.4118185 1.6597297 -6.782736 -1.2368912 1.1017039 -5.1140027 -3.8687115 -0.20957755 -2.0636938 12.883688 3.8344355 -5.41243 -5.640507 -0.18122253 3.711091 4.2604203 -2.226486 -1.3299682 -1.9984376 0.844316 2.2407537 -3.8627536 4.315579 -0.23233679 -0.6594832 -11.051549 -2.3893402 4.5400777 -1.3914623 -7.4727993 5.104916 -1.5777922 0.5051987 8.18856 0.7146565 2.0667048 -2.9439802 -1.9044124 -0.70319176 7.7260957 -3.4949534 -0.59797066 -0.07053152 3.166158 -4.581186 2.8661227 5.799771 2.0159335 3.5467868 3.5281446 -2.0897868 5.322431 3.7067642 0.01573865 3.9273803 -2.4138734 -3.7343044 5.336198 -0.13075238 -0.15538812 0.88045025 -0.27599746 1.1893029 4.6850185 -9.002997 -5.022012 -3.1725256 -4.120658 -5.517751 3.793839 -2.091949 3.1167793 -0.8997976 1.7680395 5.9458675 5.0066714 -2.7304678 -2.0593088 1.7750944 -0.77734864 0.5618403 -1.8301089 -7.7874603 -1.3182988 -5.3398085 -8.6383915 2.2010052 -3.1188903 -3.863335 2.1614122 3.0132809 -4.672464 -2.4505699 3.932421 4.070837 1.7850904 1.2043061 -2.8729293 3.2446795 2.8062541 -4.8187647 3.1870754 -5.0115542 -4.554326 -2.9168255 -7.0532537 4.6368957 -7.0416327 -2.9081087 0.7453398 -0.27871388 3.6533692 1.6110557 4.2827907 -3.3933618 -2.4396396 13.508572 10.114575 -2.7433002 1.5452366 6.673796 -2.047224 -3.732479 -11.864241 -8.461061 -4.3858724 5.985102 3.2197163 -6.855445 -3.8229318 0.03763994 9.618126 3.5020876 3.0569427 -0.014201075 11.426979 1.1111975 -1.3570869 -8.407211 3.0111623 -2.9740927 2.7272644 6.607428	Alisiaquinol is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of naphthalene-1,4-diol. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is a cyclic ketone, an organic heteropentacyclic compound, a cyclic hemiketal and a polyphenol. It derives from a naphthalene-1,4-diol.
10126189	-2.2603385 7.512842 -4.6673613 -4.055155 1.4918 -2.5746384 -9.746389 4.393169 -2.4632807 2.5861707 6.7032905 -8.872567 0.8927369 13.1043415 3.5827706 -4.8171916 2.4656248 3.5844812 -11.380291 4.5891504 -4.729683 -1.5668963 -3.549875 -5.782525 -2.3010561 0.12465095 -2.9774227 8.651738 -3.664458 -7.729862 0.18628523 0.13588986 3.2722268 4.3152475 1.9751679 5.6266627 2.9518006 2.8993895 0.16304463 -2.0178409 -1.7590234 0.85919905 2.0101516 -4.8516417 -4.438408 -2.5585492 8.992258 -5.859386 0.7141279 0.09445088 7.669382 -1.5870382 4.3374457 5.11001 -3.6319199 -1.3451681 -2.5423255 -7.276893 -5.3866444 -2.385567 -1.9802496 -1.7629503 -1.1100227 3.1498804 -2.9694872 1.7707798 -1.6680757 0.88218653 -3.1403246 5.399057 0.32608396 1.835496 -2.9492142 -2.3684778 -3.095611 0.21445248 -6.7839284 9.092969 8.264937 11.0506735 1.1666147 -3.1600173 3.8835762 3.058213 -3.4723775 0.86002463 3.299115 -3.1475456 11.501458 -5.0430646 -5.7836647 -5.3335834 1.4121988 -1.2801387 -1.1247017 3.0694098 0.3208931 0.95003664 -3.2634845 1.6902653 -3.648676 -4.3562984 -6.4735217 -3.0459323 3.649342 1.189619 3.3241036 -4.645799 -0.19233227 5.162356 -3.009727 -4.682669 -7.4104595 -4.8279605 7.699698 -2.19918 3.9269772 2.3634272 3.2230194 7.6271553 4.6572123 -2.7381916 -8.682136 0.99014276 8.320273 -10.017324 11.477827 4.5368237 2.9687054 4.0001416 8.495823 -0.7260449 -9.232476 3.055795 11.935272 4.7300134 0.25515586 -4.3292613 5.444177 9.99848 -3.1246886 1.9916211 -1.4523953 4.0911574 9.815649 -9.130479 -4.5074496 4.6625977 -8.717802 1.3434348 11.388156 -3.8246446 -14.243073 1.6381118 -2.441612 -1.9680724 5.1751437 2.252941 2.8578274 -9.467544 -0.81792843 1.2093182 -9.294889 -2.408893 6.766747 -6.962126 12.87478 4.6390657 -2.0817227 -1.1841784 1.1191342 -2.8054779 8.319566 -2.4204257 2.0861163 -4.916863 4.5713015 -0.2779007 -4.7107487 -0.053493865 6.5596147 -1.0546154 -4.3330483 -5.0998325 5.3384933 -1.2577673 -7.6161766 7.7532797 -3.2286353 -1.3390651 10.801947 1.3456289 -0.7041436 -2.7235246 -5.0885634 -4.9321394 -0.82760525 -2.879846 0.5282447 -0.90626305 2.8874989 -10.649335 1.0044721 4.268325 0.3194781 5.8297205 0.0786932 -3.9980576 8.000106 2.9500809 0.10648498 9.553971 6.106395 6.042053 4.9847307 2.1450691 -2.0460594 5.967057 -1.9051877 -1.5299139 3.552682 -12.588501 -6.9041486 -3.4815512 -8.881524 -0.14885192 8.230333 -6.1073933 3.6774585 -6.8609085 0.104111284 9.505882 2.9917824 -4.6696324 -0.6014061 0.8185641 -1.2894835 0.9022536 2.4876184 0.36574322 0.030810483 -10.615982 -8.450704 -0.07478424 2.0249941 -3.7011154 9.286918 0.20844059 -5.147279 0.41817468 4.441099 5.1383743 8.942678 -2.929341 -3.7791283 -0.25276577 4.328146 -6.77673 -0.95967233 -8.846409 -0.25260237 -4.9323163 -8.075797 5.057737 -3.1232219 -0.5990323 -1.7123573 2.035543 0.5343658 4.2564425 1.07199 -1.003399 4.1728315 9.453184 12.771927 -3.882759 4.279079 2.690354 -1.1202011 -2.0845342 -6.6427813 -8.022532 -6.5922556 7.0415826 7.3840847 -3.9812057 3.69768 -1.1726854 3.7397058 -0.70011055 2.7178237 3.8072705 7.237864 -4.687709 4.8955927 -5.8068686 1.9899966 3.5068338 0.91815114 5.6879086	Sepantronium is an organic cation that is 1-(2-methoxyethyl)-2-methyl-1H-naphtho[2,3-d]imidazole-4,9-dione in which the nitrogen at position 3 of the napthoimidazole moiety has been alkylated by a pyrazin-2-ylmethyl group.
86102	-0.45388448 1.7530372 0.03513675 -3.0191996 -1.058102 -3.0897205 -6.412313 4.8725224 -1.9777234 5.01279 5.0254526 -3.750776 2.7753446 6.6865916 2.7646046 -1.2293907 6.2261996 2.07106 -9.72954 2.1815746 -6.9908834 -1.353665 -1.872335 -8.719581 -4.0013795 -0.2828416 -0.4993719 9.875531 -2.5364523 -4.7474637 -0.23963128 0.49035123 5.0280533 5.371903 2.3193603 3.1581178 7.0778565 1.8557118 0.5649081 -0.44458005 -3.247657 -1.4273853 3.483949 -4.3561687 -4.3453364 -1.5327041 7.694145 -4.469893 -1.6631391 2.1883998 4.9245667 0.8745571 6.5241528 1.5040438 0.735796 3.9174902 -1.9604793 -4.6432457 -3.4128613 -2.0175617 1.2750446 -4.1051016 2.4260583 6.834625 -0.39529848 -0.3788423 0.38561475 -0.98256344 1.0739077 2.8068027 -2.5267675 3.1621327 -2.8964403 2.9491851 -1.2361124 2.2138917 -2.590266 3.735694 5.57001 4.020372 1.6499556 0.81547284 4.608861 2.4559035 -1.537657 -1.749132 5.167433 0.60954607 7.998709 -2.873294 -1.7273102 -5.8605976 2.557889 0.07011543 0.6769466 2.961924 0.042572618 2.7749438 -3.0722618 1.6558948 -0.123706065 1.0639793 -1.4150292 -1.5687691 0.8783712 0.70649743 -0.2400293 1.3877486 2.035976 7.2570944 -3.6591437 -5.1018624 -6.269576 -6.7501206 1.7727374 -2.1097515 3.4644234 2.6046085 2.371566 5.5947 1.4754612 -2.6516552 -4.4906096 -0.3020849 2.7686977 -5.4860435 6.065578 6.306367 2.5273664 5.5664773 4.347224 -1.7114489 -7.566434 3.214948 6.0073166 2.5851393 -0.9478186 -0.8513453 5.925198 2.493328 -2.9067023 0.78874135 4.360441 3.4458477 8.302864 -11.830744 -4.3197603 5.971926 -9.006767 2.7069862 6.221003 -5.5538106 -8.940259 3.1928296 -2.0877652 0.08121088 2.0156016 2.991444 3.8321936 -4.38582 1.0702673 0.5592553 -6.438321 -3.9944336 -0.71053815 -3.068563 12.2806835 5.858868 -3.0105176 -1.1766084 1.5476784 0.33895522 5.2203474 -1.4212849 4.6440687 -5.746004 4.8178005 -0.9674316 -5.294832 0.89420843 7.8598824 -2.445857 -2.529105 -1.3570127 6.5049524 0.31003675 -4.9819217 2.8246639 -3.0307035 -0.9663443 10.112162 -0.003123343 -1.5005937 -3.8367417 2.0061698 0.7776135 -1.1246357 -4.431929 0.7675406 -0.40011132 2.725741 -6.4658484 2.7892063 0.68176264 -2.0995965 2.537531 -0.67112964 -3.392274 6.1254086 1.5694143 1.4374702 6.561704 3.6841488 3.9340405 3.7607634 4.112549 -2.8368874 4.334515 0.8884862 1.015772 5.2616673 -11.22025 -5.9227567 -2.2678485 -7.758117 -0.5420344 2.1679964 -3.333898 3.4685795 -2.792348 1.4756193 7.474925 2.00902 -0.79289573 -0.88049257 1.6723312 1.0413587 2.286021 0.6606826 -0.41053265 1.2785257 -3.6287198 -2.0569377 0.31129736 0.013326041 0.8333555 3.9124599 -0.45848256 -6.4743266 -0.56675285 3.1627927 7.4648952 7.8186555 0.31683576 -5.223647 -0.43098685 1.4983363 -5.403218 -1.405742 -4.13385 -2.0818253 2.776786 -3.9740376 1.5723267 -3.729235 -2.8312564 -0.5435561 -0.393564 2.4976096 2.981803 0.14542618 -1.4657308 1.755939 5.2395797 11.303589 -6.1534934 -1.119816 4.761551 -2.8650181 0.038332433 -5.7323174 -5.47707 -6.947135 3.763554 3.0510373 -2.2460897 0.19257498 -4.1893096 3.2436976 1.0960923 5.3904 3.2000322 6.900315 -5.072049 1.7495682 -4.8179812 1.6484437 6.2097883 1.7511175 0.7752363	1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol is a tertiary alcohol that is pentan-3-ol substituted by a 4-chlorophenyl, methyl, methyl, and a 1H-1,2,4-triazol-1-ylmethyl at positions 1, 4, 4 and 3 respectively. It is a member of monochlorobenzenes, a member of triazoles and a tertiary alcohol.
56927800	-1.5272701 8.348621 -4.3493905 1.7094103 -1.2573133 -19.618696 -8.272175 -0.9334292 9.60398 13.387698 3.4919598 -5.0416083 -8.973624 22.716434 11.093352 -1.5902116 10.9029255 -6.2792845 -33.945198 15.622376 -10.138852 -23.186209 -13.568638 -0.980053 -10.391066 3.7116003 -3.9974356 15.252479 2.1105256 -14.88292 4.4399657 -5.7195153 -1.4772793 14.033258 24.872862 -1.3428793 -6.0065956 18.681154 -5.854406 -5.8860717 -11.660082 9.130952 5.3770905 -6.8226857 -1.7579145 -11.359056 0.75949323 -0.1017767 3.1593142 24.261854 12.918403 -11.028023 19.385363 -2.4149034 15.593742 4.0975194 -8.466111 5.340014 -10.190019 -1.2990539 7.9354177 -7.666312 -3.5002007 17.94439 -5.663621 -3.6651697 5.3098073 11.044354 2.9463837 -8.507149 -4.3846946 4.6295667 -17.603214 5.8849087 3.2840207 -8.341341 -17.811544 17.163572 1.8433193 12.142344 -13.130356 -3.5063517 3.0693955 8.470318 6.283752 -9.237657 11.2808275 -6.7431107 16.669847 -8.857495 -3.41226 5.0638876 2.557918 1.0310684 -5.8138404 0.8715217 2.9200346 4.844946 4.3143663 -9.672807 7.8319592 -9.942004 -15.861555 0.07015461 14.926582 8.670331 1.3669962 -12.912692 -5.6705036 8.67904 -11.870791 1.2504475 -2.9847383 -3.6892443 19.898031 -8.614185 1.9189242 4.6801753 13.566247 5.704617 11.215377 3.9903777 -12.252801 -2.1563776 13.833913 -31.511457 26.153585 5.3925385 -14.920797 14.588541 9.416062 3.845643 -19.361786 19.86058 26.162361 8.873674 10.092364 3.5490696 12.561722 20.76028 -7.012126 -2.152438 -3.1896439 2.9200969 19.904133 -3.7542508 -6.786508 17.317202 -18.374132 1.7403919 8.974338 -1.0128162 -21.03001 5.511835 -5.221384 1.7411362 21.173946 9.519089 19.247952 -9.795091 -20.433643 3.3685756 -11.7298155 -1.2743484 8.67702 -3.329035 29.134428 15.491598 -21.167603 -1.9813546 12.310133 18.744513 6.0428047 3.3873415 -2.7493162 -4.9806256 9.12188 13.329324 -2.2588797 1.3186128 -9.240884 7.258606 -11.940817 -4.911224 3.7617488 -11.62294 -9.653485 0.41672498 5.054634 1.075163 7.489796 5.898517 1.0919523 8.368017 4.9838986 3.078897 6.1538057 -0.5637563 3.4751964 9.709238 1.4605263 -8.448338 6.6932673 18.832077 7.1310563 1.7325037 -1.0878875 -2.9610534 -0.10658344 7.5888557 1.235139 -1.4395455 -3.2973363 -11.190421 -5.2308545 9.467972 0.8475865 2.9603496 -1.4223187 -10.901669 -0.754664 -9.9881525 -0.5480818 7.5684447 -8.169085 -14.245966 -13.1781025 0.050409205 5.532016 2.2390416 6.529061 4.997975 8.71828 -3.9040315 -3.1667175 2.131168 14.394606 -3.760253 -15.75501 -13.054774 -6.7588515 -2.4233248 -3.7590294 -0.3660334 2.4636528 -2.1247647 2.9498067 -5.458604 -5.485989 -14.300094 7.734641 5.8044963 -5.1123276 10.885324 9.653118 10.028271 6.473047 -16.288042 -5.772247 3.272904 -12.374752 -0.3826967 -10.696881 -6.271377 -4.210024 -4.8570113 4.210058 -1.8349932 9.53152 3.2982695 1.9185123 -7.4400177 -0.13466245 -0.8420399 15.450818 2.311023 0.62118053 -2.9168587 6.300013 1.2482985 -9.404156 -7.176533 -0.04737048 11.171421 8.675749 -12.958655 -8.972127 -3.897405 14.511599 5.549394 -3.37779 -8.110649 25.28955 -4.7287426 0.3689617 -20.318615 0.93459857 -5.5450397 0.80372983 10.953037	Mycinamicin IV(1+) is a mycinamicin cation that is the conjugate acid of mycinamicin IV, obtained by protnation of the tertiary amino group.
57344538	-2.7676702 8.924293 4.7276793 -0.06839895 0.64536613 -23.819376 2.5308506 -1.4898473 14.825555 4.5777783 -1.8035537 -6.357728 -12.653318 10.897878 6.424601 -2.2629583 6.9520397 -9.80268 -29.570133 13.230947 -6.8743896 -17.561594 -12.414343 -5.145935 -11.347919 3.3906262 1.5410644 6.7784023 2.5505137 -6.3316274 2.7327182 -1.3801708 3.5005887 10.194463 21.3857 -0.98156357 -6.129726 11.336694 1.9226024 -0.31551486 -14.118531 3.627897 -2.7851322 1.1824307 -3.0199032 0.20628217 -1.2615417 7.8014956 -0.6056697 24.869051 7.6343055 -3.5730538 11.66081 -0.28267962 17.729773 1.2511685 -5.379547 11.200256 -4.457633 -1.651506 4.5003457 -8.810677 0.4209411 6.666786 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621625 5.729119 1.164296 -8.070497 -18.998226 13.876263 -1.4168141 2.7526484 -9.8471775 -8.098571 -5.662954 3.1431713 5.5753736 -1.7790229 11.053701 2.250184 8.143002 -4.4674654 -1.2498723 -1.3259255 -1.0202208 2.2167056 -1.3435915 -6.0092235 9.313113 4.5237985 0.9519836 -4.6493244 10.907535 -1.5690907 -15.67568 -0.009830348 12.539876 5.804917 -0.35735857 2.8706617 1.8010124 3.9824848 -8.510967 7.849776 6.359207 -3.129956 17.194715 -11.685908 -4.9726963 5.4839735 12.363858 8.860176 11.313977 3.8626952 -13.792889 -4.466765 6.2021117 -22.932037 18.019625 8.633931 -15.7078905 8.840278 -0.9346115 4.1060457 -13.205127 17.996773 25.475782 5.8183584 6.91315 -4.1504536 16.19768 16.069403 -10.216079 0.3692842 4.982234 3.7721026 25.00434 -6.244418 -9.959958 17.836977 -15.197035 2.8414674 11.312936 4.7747188 -10.966611 4.1883802 -0.89238656 7.159529 21.604185 10.640278 21.880085 -5.749275 -20.186941 2.3481574 -8.8916025 -0.26268715 6.38454 -2.47151 33.420555 8.366242 -11.492623 -0.85150754 9.60824 13.641921 8.65439 -2.7280657 -3.7479196 1.8112841 12.680931 13.078492 -2.9099698 -0.79655457 -13.672088 2.506515 -11.8530035 -0.5411234 0.7833087 -5.5562134 4.5423055 -9.978343 3.5980017 -1.7908063 7.237757 6.4749513 2.59416 8.333599 1.3906658 8.710759 1.6800828 1.0755742 2.2909005 2.3216932 2.4755661 -0.87251014 6.6466875 15.423355 6.629505 -0.7406133 -3.973679 0.9307989 -0.12691467 9.631725 2.8661907 -2.5883925 -9.815219 -4.7480407 -6.842365 9.293839 -1.417268 1.2834573 5.0245347 -8.380707 -3.0995781 -3.2961931 0.75155914 11.088757 -4.177048 -12.419394 -11.35686 2.3685038 6.6862087 3.9660292 1.1140151 2.951567 4.4055433 3.213666 -4.0082607 0.6980285 13.389867 -0.7427129 -15.791161 -7.26673 -5.493869 -2.839962 -2.110653 -1.2566277 10.519646 3.674815 1.850307 -8.261328 -2.4552393 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128889 10.597987 -0.2289367 -17.344364 -8.135872 5.610282 -10.033368 -6.2744293 3.0227146 -0.46489856 2.0203261 -4.477711 8.769502 5.059352 10.8130455 -1.0066649 1.2385703 0.28207794 0.30472773 0.34350497 17.867342 16.917974 -1.165194 -7.872504 7.916541 7.2979765 1.2602173 -4.619271 2.0765831 0.21800804 11.184883 -10.191344 -7.7313104 -6.05657 14.520802 4.803972 3.2838004 -6.4846163 20.266369 -1.693293 4.509104 -16.371937 -2.1492662 -5.132756 8.917708 4.057968	Alpha-L-Fucp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a trisaccharide consisting that is beta-lactose in which the hydroxy group at the 3' position has been converted into the corresponding alpha-L-fucopyranosyl derivative. It derives from a beta-lactose and an alpha-L-fucose.
42608400	10.351389 12.970514 -0.8630169 -10.307888 -6.7968097 -11.59227 -13.455625 0.08625066 -10.124807 17.142027 20.006607 -14.237435 4.1606913 12.391239 3.9123075 -2.5194936 13.153304 3.416648 -19.383007 8.640602 -9.71767 -8.4208355 -8.308574 -11.638166 -15.828271 8.473772 3.0297449 29.720652 -7.089512 -12.034429 2.466087 -4.129015 -8.405002 10.165234 26.823725 7.822385 -3.4997244 14.626157 -8.026775 7.325088 -1.8282347 -9.406048 8.997543 -2.2137 -11.562427 -2.4473896 3.6574883 0.41048127 -4.60899 11.754754 15.5669775 2.0980215 14.356864 4.4235897 5.9403844 -1.38312 0.43865153 6.842109 -1.4892375 -4.9415755 5.4150853 -19.93991 -3.9471571 25.675945 0.009173006 -0.053295247 5.0493875 3.5687032 8.453397 -15.038034 -1.1864586 1.0375453 -10.53198 0.8428236 2.8173337 -1.7165458 -6.3270326 19.626472 8.877209 8.253539 -8.047331 1.7315757 2.629339 20.554834 6.2316527 -8.88634 3.719236 -5.166772 26.912792 -16.15174 5.947163 1.6932752 6.8277025 -1.5089289 -5.280197 5.108489 -3.3770661 3.1438353 -1.8752966 4.7639227 4.8529024 -7.6100926 -14.185361 0.19207677 -5.356073 11.393861 -9.158861 -7.515841 -1.1521715 17.01777 -14.385789 3.0185883 -9.364758 -5.1747203 3.6517947 -2.3162024 -9.281645 9.186307 13.230865 18.257435 20.06515 4.511249 1.311399 -0.4137523 17.815565 -33.782684 21.220125 20.805618 -10.220667 20.101213 18.936102 -9.037971 -14.38484 4.941506 15.823536 -3.1854124 9.360566 5.24384 20.962643 10.996769 -11.1293125 1.3806165 3.734875 9.881678 10.082838 -24.276869 -9.513132 15.881628 -14.489764 -0.6439136 -5.4249654 -6.56603 -17.558699 5.8991437 1.9616147 -1.3655554 4.007959 15.069106 22.600565 -6.415676 -18.718464 8.587257 -8.560121 -11.560725 -0.8138999 -0.123884186 9.001757 13.96629 -8.370223 4.212649 -0.9099936 12.975127 -1.3454804 7.6228848 -3.0692787 -1.8080423 12.609079 13.184091 -13.32057 -6.82199 -0.9047201 11.524256 -10.359723 -0.7386082 14.787314 3.3947737 -5.953829 -0.82756066 8.737426 13.94143 8.390264 20.096483 5.7153277 -8.629082 6.123387 6.692832 13.340577 6.735334 9.803986 8.095599 3.669631 1.9101583 10.271026 7.8326125 9.403779 -0.20067553 4.597725 -6.0299964 4.8359294 2.9140284 -4.9178743 -1.2447047 1.9396762 -17.499203 4.33095 -0.3717906 2.9653409 -11.955039 5.5347953 -4.596455 0.31734022 5.067171 -11.913025 4.057658 -19.134478 -0.76813287 -13.761946 -0.55585915 -6.9281178 14.3978815 6.322106 0.9762844 3.3303595 -9.502765 7.8533483 4.080168 16.726475 -2.3326163 -8.7749195 -14.360492 -10.246202 -2.2945898 0.67225766 -0.93444383 -5.522078 6.4246187 -3.5267537 5.06145 -7.7373586 8.474733 12.69454 3.305512 -3.447695 4.476732 4.826879 0.92256284 16.408607 -6.594812 -9.345226 -2.6370156 -0.43960536 -2.1782966 -10.012154 -4.83623 -1.4854119 -0.83200836 8.589971 -7.8997793 15.129699 -3.9138832 -8.185348 -6.5257516 -5.722675 9.660323 5.75966 11.531733 -1.6294878 0.33603227 9.043638 -13.650879 -18.97355 4.17644 -4.693423 4.90352 10.486274 2.1847544 -9.860727 -7.987341 17.1442 13.173993 8.400437 2.5630946 18.331455 -3.0273721 0.50453997 -13.746178 3.8179915 -2.0619125 1.0333624 6.619472	Cholesteryl (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate is a cholesterol ester with the acyl group as (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenyl. It has a role as a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.
12442849	6.7380157 5.4872465 0.63473654 -3.8011732 -5.7472315 -4.5394435 -4.550514 -2.1266475 5.723731 10.942864 12.164231 -10.364603 -5.282839 16.877928 6.3702564 0.71784043 18.817852 -5.3116508 -14.045894 6.233215 -4.1658134 -18.859753 -10.098368 2.3880546 -12.098352 5.549889 -0.6079524 18.583817 0.10976736 -10.58688 3.5164073 2.658288 -2.331071 8.464965 15.975775 -0.9612911 -2.8073316 7.364503 -7.6549683 -0.7354972 -9.577461 5.3026123 19.384354 -5.407478 -4.0841293 -1.0453706 0.7597755 0.29470974 -1.9995843 7.371115 7.164616 -9.671017 7.2940087 -0.48538062 3.7330184 14.0135765 -1.5996736 13.223381 -1.9415777 -1.7576913 11.327996 -10.296272 -3.6870108 18.869715 -6.3895864 -6.9097314 3.1379893 5.6987443 1.2434856 -7.2679143 -9.484212 1.2603588 -11.873379 -1.4300517 7.6465826 -5.7186136 -0.10702658 14.848564 4.450774 5.4373384 -3.8565187 -1.8604138 -2.3295453 9.550724 3.2512622 -5.699437 5.748877 -7.460297 14.332956 -3.677659 6.9383144 -2.2220247 -5.592582 2.7134285 0.26218367 7.250432 1.04803 7.7632637 -8.458601 -4.7848835 3.0609066 -13.699133 -8.230041 3.0956006 8.861682 9.393701 -8.765189 -11.706529 -3.9812841 11.912402 -12.592993 9.32056 5.6440625 -2.6229675 11.627774 -8.496126 -0.5914134 -3.593507 8.051504 12.763133 5.5757422 6.4309483 -6.0263357 -2.7731102 12.382981 -16.601286 11.214558 3.6545036 -6.2097573 10.9473505 -0.37804303 2.1238697 -12.8560705 3.025124 13.887424 7.795118 5.0434575 2.1742291 15.095598 11.315271 -10.003869 1.3709682 2.7750602 5.067073 4.7193575 -10.7849045 -11.17294 7.0429006 -7.094014 -0.6754795 -5.8923016 -2.4925885 -10.653246 4.9656434 7.1815014 -1.0521334 8.037126 7.4545135 12.740551 -7.0718474 -5.8612957 3.641416 -7.3411784 -4.2826314 -15.438877 2.3898664 15.563869 3.3680701 -9.454041 -5.4027863 4.946267 10.836295 -0.02695559 0.7923613 -4.55662 -4.5160103 -1.9702847 9.246084 -3.3062708 2.6896636 -9.319533 5.2178316 -11.572674 -0.47412932 7.8556833 -0.27141777 -8.1718235 2.2055302 2.6747842 1.1687434 10.897315 7.5114226 4.863872 -7.986953 7.8540363 1.6118124 10.171395 -2.8730693 2.1663618 4.5115533 5.8540654 3.7786553 7.7421355 12.844248 4.800292 4.833426 8.322653 -0.6363971 4.671647 8.555331 1.2346278 -0.57025284 -11.123793 -11.176795 2.855808 2.0819645 0.11311941 -0.86730057 2.8976665 2.818141 7.540413 -8.580573 -6.0944014 0.64369345 1.2438768 -14.581412 -4.9706635 4.260614 3.9194603 9.210746 -1.1852399 1.2802056 4.99133 -4.4807496 1.2505277 3.0629742 6.127559 -0.4946404 -6.0191956 -14.967516 -7.8289633 1.6927114 -8.033413 2.8840084 -6.5284023 -1.9460185 -2.6264818 8.182262 -5.059664 -7.8996415 0.7600925 2.2859967 -6.239646 2.417441 2.55133 12.897431 5.9266806 -6.761228 2.5032377 1.3513181 -13.108611 2.1696 -7.228548 0.22950724 -3.8139207 -7.1493816 5.4089346 -1.032414 7.053207 -5.6629596 2.1966195 -1.7709507 -5.9678884 14.116821 10.052125 1.904665 -3.0577838 3.564452 -2.0418317 -6.502273 -13.734379 -4.504824 -0.1593715 0.4627012 -0.046881244 -8.266935 -16.542122 0.5411734 14.276694 7.461141 7.2420864 -3.8420622 20.813639 7.132499 -7.302169 -19.32766 2.0807831 -4.7921047 5.5522246 8.72239	Soyasapogenol A is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 21beta, 22beta and 24-positions. It derives from a hydride of an oleanane.
84088	5.2838297 7.3788786 -2.0580542 -2.604044 -5.781705 -7.802299 -5.3492727 -0.5656206 0.42886573 11.520879 10.334757 -7.8753595 -0.7438053 8.553607 2.4366283 -0.30498838 12.599707 -2.3868632 -13.825632 7.8005767 -6.6499243 -12.639158 -9.611511 -2.17911 -8.15504 3.346365 -1.0471553 15.536422 -0.7707899 -10.377766 -0.19239426 -0.53460336 -3.438987 7.5887666 10.958858 2.3437045 -3.4118857 11.087053 -3.8404021 3.3584137 -8.541342 3.6092312 9.131017 -5.5863156 -0.61990124 -0.84788954 2.1493773 -3.315968 -5.1292286 6.547035 8.738283 -5.9831657 5.1266313 1.792529 5.1682963 7.195699 0.71672755 5.3873224 -3.8292825 0.0816659 5.5039916 -7.3061028 -3.4940982 13.60327 -2.9346552 -0.87199783 4.3270717 3.963544 2.4774437 -1.6622424 -4.2526236 0.32381698 -9.033048 2.0127907 5.263197 -4.9727197 -2.276115 10.759985 6.985741 6.0127807 -3.672751 -3.695087 -2.2739947 9.021142 3.378052 -7.6219373 6.2949123 0.2636198 16.300653 -5.548008 5.086721 0.7354858 -3.6181874 3.0227258 -4.554495 8.038463 1.1583167 -0.14242971 -0.73482376 -1.3512934 1.4695735 -11.204053 -10.554736 -0.9494668 2.6115966 3.930936 -5.328207 -10.086356 -6.590755 12.516047 -11.260307 2.8590062 0.34320033 -1.6696749 9.505555 -3.4656615 -2.064903 1.9206519 4.242866 8.454539 4.8950863 2.6258585 -6.8186073 -4.346168 10.131092 -15.393807 12.324169 7.8591785 -2.865846 13.768851 8.097483 0.554763 -13.9801655 6.729437 13.553885 6.522274 6.7561765 4.001516 13.97423 9.127852 -8.771435 1.1469905 -2.5434272 4.02188 2.5212748 -10.473808 -6.99641 6.361509 -4.135774 1.0158572 -2.8083863 -2.089638 -9.923529 1.9656019 2.5753238 -0.42368603 9.807898 5.7390985 9.618864 -4.1336374 -9.3150625 2.4869912 -11.334003 -4.587015 -8.066765 -2.9403086 13.198657 5.406137 -10.296254 -0.28033864 3.339614 6.15425 3.8951192 3.234084 -2.48133 -4.2312307 6.9141526 11.401883 -6.6129856 1.7982574 -2.2677357 6.4368153 -13.31574 -0.54964584 6.6235814 0.54110026 -6.3766117 6.0301456 0.5844404 2.1881196 8.674368 8.528199 6.8351874 -4.5953383 3.4591177 1.0814474 10.962671 1.3247907 0.8811546 3.07175 0.6127601 -2.2298 5.272348 8.2985935 6.8017726 5.0351667 5.1963015 1.1909893 1.0460498 9.217844 -1.7703431 1.1477551 -0.55695546 -7.524966 6.2739496 1.859504 -1.941085 -4.5246563 1.5588574 2.9626813 2.9475825 -3.8373837 -5.7596636 3.6151552 -5.0832276 -6.4348474 -0.09889372 2.4263344 1.5069932 1.6619498 3.119841 1.2903805 2.9104028 -5.9195457 2.5724058 6.7448964 4.6279974 -1.406611 -3.1233706 -9.06167 -4.226246 1.1693571 -4.093891 4.322208 -6.375457 -5.9999866 1.9851732 5.7020006 -3.0522316 -3.374115 5.7134285 0.008194372 -2.170271 1.6684117 -1.0704836 4.6036487 5.342401 -2.464342 3.169159 0.73390317 -4.974838 -0.7763681 -4.626505 -0.6279756 -2.708044 -4.013217 2.6670337 -3.651628 6.0837927 -2.699654 -0.6676292 -0.7291144 -0.8605344 9.326409 11.50325 -0.30326873 -5.0393553 -2.2777913 -0.90575147 -7.6003695 -11.773326 -5.500533 -1.2615378 2.069327 2.273618 -5.716975 -6.233946 -2.4245284 9.168562 4.076744 4.272022 -2.075018 15.063168 0.7118629 -1.262466 -12.818016 4.322195 -0.39736068 4.485671 7.282019	Hydrocortamate is a glycinyl ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug and an immunosuppressive agent. It derives from a cortisone.
5461047	0.58224183 -0.7279506 1.4041088 -0.8916114 -3.4100754 -3.4532804 1.2944393 2.071623 -0.0652125 4.108405 0.3172755 -0.7232282 0.49278912 -1.0983953 -0.4037712 -1.4782363 4.1387057 -1.0462778 -3.3094532 1.4112182 -3.394864 -3.0083935 -0.28921774 -4.9335136 -1.996037 0.8011971 2.0323713 4.541087 -2.209729 -2.741921 -2.5774763 -1.3676183 1.3921496 4.147882 1.3275592 2.8043613 1.3171555 3.5898163 -0.23838177 5.5967584 -2.1377058 -0.34428182 1.0116335 -0.58253425 -2.8877466 0.94675004 1.8631392 -0.46697435 -1.608502 1.7152331 2.46007 1.0099742 3.156084 2.1737723 2.377511 2.8950398 1.0990483 -0.41591245 -0.20135169 -1.6346298 2.2649648 -4.138005 1.5081799 2.7263026 -0.5984761 -0.35126385 1.7794124 0.6199347 1.6068128 -0.6662421 1.1371487 2.3036234 -3.6281292 0.9677621 -0.96513295 -0.6561419 -1.6590098 0.22281393 0.85357213 0.41443813 -0.9822299 -1.8527939 0.22955409 1.2720118 1.9061446 -1.3590978 0.036675923 3.8512297 0.8372282 0.17686585 -1.169827 1.2357957 0.5477205 1.8939912 -1.2074393 1.0432216 0.8848431 0.37366667 0.0395481 0.15627454 1.5408484 0.5000866 -0.48592517 -1.1856002 -2.0981593 -0.14186992 -2.1274524 1.4235512 1.6011375 3.1406255 -1.8548856 -0.53322506 -3.924821 -2.273469 -0.41196087 0.26315337 0.5083282 0.90983653 0.7831362 1.6603397 1.622783 -0.03417661 -1.5829942 -2.300995 -1.1576154 -2.4467807 2.3086464 2.81067 -0.8762818 3.2835033 2.352332 -1.3274052 -3.008 1.2551091 2.0518882 0.9558153 0.9517887 1.3285259 6.678646 0.42469412 -3.2422981 -0.49479145 0.5036658 3.7980542 4.407655 -5.7371407 -1.6792142 2.8893154 -1.4853163 1.4356844 0.50087863 -2.615681 -4.1560593 1.1725496 -0.7903167 1.5363253 2.089358 2.3300474 4.549154 -0.079506874 -4.3076353 1.71119 -1.7477676 -2.8544166 -1.3510165 -1.9370308 5.238478 3.612071 -2.8811917 0.9289027 1.5926411 2.92733 1.6900934 1.9092568 0.86472625 -1.5446149 5.1055417 4.4252954 -1.7154418 -1.3605986 3.620727 -1.975869 -2.7655537 1.4445018 1.4816871 -0.039539907 -2.7267473 1.5963922 0.27030545 1.8874447 4.267955 2.877437 1.4377186 -0.28348863 -0.13940178 3.415705 2.80284 0.36541325 0.6658023 -0.5381366 -4.076394 -1.1788241 2.0232906 3.4255447 -2.3469837 -1.2617626 1.445256 0.42499143 1.6408149 1.6593035 1.6615288 0.88280046 0.18644738 -0.9203144 2.6370022 0.12808605 -4.0497932 -1.293699 3.1773415 0.72606814 0.13976529 0.64170414 -2.2001472 2.8916368 -4.8867836 -2.0539062 -0.4695587 3.311907 -0.7140015 -0.30753154 2.0597053 1.7278576 -1.7491217 -0.4760719 0.07510096 0.9480763 3.2759519 -0.9160177 -1.9564295 -1.0638871 1.310808 1.1184375 -0.8942783 -0.5975645 1.8604136 -1.0042753 0.2930977 0.40792397 -2.7539122 -0.6391238 4.0142255 2.8304918 -0.6724752 1.7332579 -1.7288029 -0.29720643 2.396301 -2.1038353 -0.8625557 -0.16818303 0.85309887 -0.9876827 0.11269149 -1.3805602 -0.2560224 0.0981144 1.6279304 -1.3611943 2.6445515 -1.002317 -1.1734324 0.99028593 3.60024 3.547718 2.850922 -0.011889681 -2.0200753 -0.7222349 -2.8488393 -1.424104 -3.9406602 0.44080633 -2.2737849 -2.412067 2.0810747 -2.320849 0.18192694 -1.4700768 3.0373998 1.0288978 6.3164673 -0.5281334 3.7581966 -2.3753538 -1.3050567 -4.512853 0.10763936 2.7783127 5.0332136 1.8371742	3-hydroxy-3-methylglutarate(1-) is a dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of 3-hydroxy-3-methylglutaric acid. It has a role as a human metabolite and a plant metabolite. It derives from a glutarate(1-). It is a conjugate base of a 3-hydroxy-3-methylglutaric acid. It is a conjugate acid of a 3-hydroxy-3-methylglutarate(2-).
23678860	-3.406654 5.167764 -6.0648184 -1.8731956 -0.55902874 -9.810969 -8.580879 5.4833746 -1.2162256 3.1624162 8.152109 -10.335863 -0.33774605 10.693821 4.9678893 -4.7567964 3.701208 1.8630941 -13.8757 3.254594 -7.0045786 -2.5448298 0.35855177 -5.820187 2.3941123 -3.1608918 -1.6491071 7.823479 -5.8199887 -6.3126616 -3.4585066 -1.2845618 3.9660177 5.8565035 0.072203375 6.674588 0.39301786 1.5434147 0.19325437 -0.69962424 -1.2076342 1.7374215 2.6857054 -5.2739396 -3.2002742 -1.3465372 11.626622 -5.6092362 -1.9217933 3.1183832 8.660938 0.53756845 4.9252195 6.3240523 -5.033255 0.97705996 -6.910751 -7.479973 -6.609861 -2.7458293 1.1935488 2.2578187 -2.6237395 -2.1624413 -5.6412764 3.3552437 1.2709757 4.7333994 -2.8564155 6.0420313 3.7203512 -0.4042261 -1.4444902 -1.0074294 -3.0572872 -4.827098 -5.8864455 9.144428 13.303878 12.866299 3.6629558 -6.5143843 -0.1649923 2.4176729 -2.9783041 -0.7870814 -1.0586879 -0.17205635 9.72038 -4.57384 -1.9912314 -7.926197 -3.1495073 1.2242984 -0.5335754 3.814572 4.6401396 -1.8293625 -7.874909 2.726872 -6.894593 -5.2558923 -8.999918 1.1221895 5.3736095 -0.06511615 0.24723189 -6.2774134 2.0883214 1.7717547 -8.481899 -2.8361998 -2.8100364 -5.149537 9.62567 -1.7701707 4.590185 0.19342984 1.3321555 10.171675 3.989266 -4.055751 -8.393047 -4.3449783 9.445494 -4.962341 9.021297 4.755622 0.6072846 3.9625633 6.8117056 0.19456843 -8.019535 1.7027326 9.311721 3.0909336 0.97007895 -5.697742 0.53513265 9.292282 -4.1230593 -2.814222 -1.151057 3.9329178 13.403907 -3.150632 -5.0235457 4.5197124 -5.610113 -1.535222 12.768511 -8.661015 -14.039687 -0.18649651 -2.669483 -1.2993901 5.5625243 -0.9631985 -1.7348999 -7.15014 1.3183279 -0.5230787 -9.343851 -1.0456134 7.8025074 -6.7067504 12.637845 4.263816 -5.327919 -5.7516456 1.0113122 -1.2888736 9.640968 -2.3607368 4.0157137 -2.9477336 5.751203 1.8908317 -3.5440261 2.6909976 7.931539 1.7755613 -6.4824047 -4.448119 2.962749 -0.13250501 -8.010359 6.641753 -0.25421357 -0.5377434 9.742373 -0.4191059 2.124224 0.26730844 -8.501444 -4.2568464 4.1919036 -2.744806 -3.0708044 -1.9215552 0.88171965 -15.382443 2.9856918 4.7338285 1.5126764 5.468774 1.6055948 -5.6484303 10.063305 4.2021594 -3.5095158 11.289955 2.102001 7.101199 6.5838075 1.394839 -0.12372552 4.1400447 -4.5951743 -3.7897878 1.6277518 -14.363449 -8.935624 -3.3947744 -7.577659 -3.2508216 10.134275 -5.8010345 4.5743465 -6.2740545 3.736528 14.533378 3.122319 -1.0390759 -3.5202386 -0.37655008 -1.4995321 -0.0011420548 2.4966152 -2.052684 0.35072446 -10.656397 -7.500913 1.8667759 -2.446136 -3.1601899 9.137336 0.5139738 -5.8552003 2.082811 3.8704312 8.532211 6.8318663 -1.6809748 -7.8015876 -0.37249112 3.5531778 -5.145309 3.1351435 -9.307538 1.281554 -5.173975 -6.162593 7.313991 -8.434429 -1.911995 -2.1195345 3.6558924 0.27451262 7.5647993 5.808235 -3.2410312 0.99832237 14.015749 14.066694 -4.866456 6.2192497 5.254114 1.0297648 -3.0976462 -10.877381 -10.360458 -7.224026 9.525204 7.4043965 -6.792407 5.5256934 -0.2216329 7.601694 0.7221455 4.1985073 -0.031209074 10.561954 -4.9545054 2.1536522 -5.7663546 1.820132 3.1271708 2.941355 4.5337067	Lissamine flavine FF is an organic sodium salt having 6-amino-2-(4-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonate as the counterion. It is used as the displacement dye in the yellowsolve I method for fibrin. It has a role as a histological dye. It contains a lissamine flavine FF(1-).
6918120	-7.311959 16.363422 -11.278145 -0.7479855 -4.5099354 -21.036448 -11.156797 1.9144931 -3.9902234 6.116859 5.017598 -20.57808 -5.2725415 14.73889 -1.5603061 3.093554 6.1036353 4.095461 -32.828197 12.190719 -18.36225 -18.59448 -8.952051 -20.238646 -9.1559925 7.127997 2.188629 20.992384 -8.78392 -12.986412 1.5540537 -10.551445 6.068894 19.468891 18.382677 10.050861 -7.0012007 5.6939263 -11.824654 2.8278713 -7.7756352 3.326902 -0.44354296 -3.2248538 -13.727234 -9.225946 8.848983 6.5351815 0.3867244 18.210512 17.447096 -1.9645212 12.396375 5.8197823 2.973702 -3.8902028 -1.8736798 1.290122 -7.372427 -4.943896 0.13349871 -7.734605 2.364104 18.74739 -5.9585514 -1.721737 11.414366 10.198557 -2.9405587 -1.001781 -1.1894324 12.949864 -13.950192 -1.2572995 1.3010988 -9.549164 -18.82143 24.432348 15.900773 17.593626 -5.942941 -15.108877 3.8406107 16.647669 2.3729336 -9.820981 14.500705 -1.7502569 32.052082 -14.129694 -1.8219777 -10.932351 -0.4352879 6.4982314 -9.153755 14.354844 3.3645117 0.72213346 -8.384913 -1.5122801 3.4519026 -8.466159 -25.556406 -6.9206223 24.447239 2.1984043 -4.796964 -3.1282892 -5.3693337 21.379885 -13.58314 -13.083924 -13.721822 -4.796303 25.695063 -13.393395 4.6863256 8.052773 15.4014015 17.71493 6.354285 -1.1798124 -24.669298 -4.8480897 20.880457 -25.780977 30.659918 19.680948 -6.5175576 16.827711 19.052961 -3.0874255 -25.059698 15.74725 32.989162 1.5671432 8.681392 -0.649441 18.816982 16.060263 -7.6745825 -6.604916 -0.91839325 16.239714 31.175074 -10.961357 -9.425841 20.381985 -17.064564 -0.60501075 13.741841 -2.8967361 -37.423992 5.5684996 -1.2959722 -4.496292 28.607918 10.124856 16.297304 -19.87782 -18.329659 2.0836074 -26.308008 -7.788597 9.36719 -10.84213 37.08173 18.25697 -15.463047 -12.176114 -2.9387984 14.246359 17.235855 -5.524275 -3.137186 -9.136383 17.748293 22.47544 -13.860703 1.2183554 0.062495932 0.12219924 -18.038923 -5.8115344 13.676646 -8.352992 -3.2143738 6.5372014 10.53697 4.1819153 18.403345 11.746903 4.98125 -4.576763 -7.4781117 8.393462 9.944844 5.919764 0.9662925 3.2670023 1.9539315 -16.511543 9.863964 16.04304 9.031495 4.258512 3.7530437 -11.231779 6.773038 5.9286604 12.665542 4.711106 5.0738916 1.0545869 9.164987 12.418493 -3.0134687 1.0120368 -4.5442815 -9.39863 8.789757 -23.302246 -10.757322 -1.0437318 -30.115183 -10.743313 -0.16776192 -5.527365 -7.4128747 1.9439168 2.7768757 12.446224 4.668203 -1.3725272 0.17107457 -2.8242364 10.1016865 2.1038551 -1.8299161 -8.546806 -2.4049304 -15.012166 -5.529039 -0.64852726 5.1875124 -6.2636166 3.9003136 -2.2872763 -8.283861 1.6207234 22.493155 12.7879095 -3.1236823 10.730954 -9.206025 7.719744 13.75941 -18.853754 -5.735409 -4.447811 -6.9258823 -11.741172 -18.326548 1.4995114 -12.499509 -1.1403029 2.6564798 1.1619931 14.830551 7.007943 3.9744759 -11.522181 -8.321114 11.194872 24.605247 0.083357684 2.9927068 -2.2932448 -1.0050687 -9.284278 -23.075672 -12.82181 -8.5075035 13.536627 19.113989 -13.46934 -6.9291196 2.3660731 22.67124 3.7576067 3.641171 -10.312648 33.217007 -11.528122 0.9833935 -25.87253 7.1886153 -5.4535165 2.259403 11.979857	Cilofungin is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus spp. By inhibiting the conversion of lanosterol to ergosterol, it invades a fungus' ability to synthesize cell walls. A modified form of echinocandin B, it is an antimycotic agent against Candida albicans. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug.
91857950	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619866 -0.6553954 15.08327 6.551408 0.10824731 -6.486123 -11.610265 6.0927653 6.2101197 -3.7564156 6.811029 -12.336333 -29.572004 14.314035 -7.3989763 -20.366785 -15.047813 -6.944566 -10.333954 2.3519666 4.6397567 8.083134 1.7963479 -8.537881 3.5201423 -3.166449 4.0995336 11.654038 20.687267 1.2367091 -7.127126 13.269584 4.091503 0.83428735 -13.337427 6.0249066 -2.0362947 1.4981014 -4.4986415 -0.0047173053 -1.0769062 9.9746685 -1.8856937 27.35718 9.783368 -4.093353 13.600581 3.2138393 20.03891 -0.41594744 -4.75175 13.490626 -4.5840907 -3.7552876 6.670477 -9.294312 2.6850896 6.6582556 -8.997618 0.89066756 6.902431 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957154 4.7476974 -0.79038656 -8.881934 -22.732826 13.487686 -0.31028917 2.82367 -13.293353 -9.887863 -8.037348 4.248757 7.9410944 -3.812912 11.709258 3.644156 11.226466 -3.7008882 -1.9309231 0.49266818 -0.3122954 6.442786 -2.9663706 -5.651946 11.809854 3.638749 -0.53201485 -4.781622 12.958441 -0.95787597 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.652154 -10.370844 7.615937 3.939273 -2.3972685 18.63549 -12.817228 -5.157318 7.9028864 12.826272 11.207603 11.503092 4.4100194 -14.289062 -4.906492 9.729334 -24.354029 21.824532 11.18357 -15.604641 11.257682 0.5457123 7.1940475 -17.730225 22.747015 26.900911 5.0258827 5.823395 -4.6629076 22.806744 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686737 2.357654 10.4593525 5.33724 -13.343933 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.52517 -1.4818714 7.862955 -3.9436045 35.488472 10.674991 -15.675987 0.27128237 10.221562 14.771435 11.504003 -2.369103 -4.4036617 -0.15077193 18.951862 18.426798 -4.70821 -3.5937338 -13.192573 2.7359288 -12.779517 1.0429626 1.3834078 -4.340349 3.0244102 -10.0503645 5.018941 -0.652699 9.544186 6.7722225 3.7284 8.288074 0.87036735 9.529583 3.0175488 1.7790234 3.1550965 3.2426004 0.31477737 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.6065605 0.8984368 -0.24386126 10.032388 2.6191208 -3.2796798 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291832 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039025 -5.89617 -11.714987 -12.208285 5.221115 4.5650806 7.541185 -0.607777 3.1479428 2.1347368 1.5680691 -2.7243195 2.246205 12.754896 -1.3828735 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40474015 -4.276567 10.449599 2.8601084 2.405508 -8.785032 -4.2295365 -2.2563264 5.117706 4.639448 -8.071117 7.3378763 7.5583634 10.061699 0.70782816 -18.551647 -7.8686614 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329235 1.51759 0.6351233 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350576 -2.4357896 3.9907255 0.6903738 13.142958 -12.096896 -7.104081 -4.1059227 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.255344 11.556312 5.5166593	Beta-D-GclpNAc-(1->2)-[beta-D-GlcpNAc-(1->3)]-D-Manp is an amino trisaccharide that is D-mannopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivatives. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Manp, a N-acetyl-beta-D-glucosamine and a D-mannopyranose.
9812534	-5.864772 10.162831 -13.598705 -4.777172 -12.973958 -18.70199 -7.9369345 1.3447231 -2.8556266 8.260526 6.9840813 -24.486773 -4.169274 18.592237 -4.399184 -3.2487 10.146153 -1.2156796 -28.515598 12.016713 -19.950598 -14.844851 -16.281023 -14.724532 -12.413223 1.0894246 3.7395082 29.132784 -7.9783373 -16.20202 6.898986 -11.2508545 -1.1382478 20.760752 22.895899 6.0747766 -3.7889185 1.9978113 -10.593248 4.958802 -4.242119 5.6485114 2.5317888 -7.1530232 -15.603448 -14.207987 9.892971 1.7260628 5.2099357 16.488852 18.3093 -3.6173172 10.053034 8.512384 1.8604821 1.473897 2.101718 -0.7311717 -8.638247 -5.559834 -0.83347905 -9.099225 1.7813025 22.249935 -11.640431 2.1307766 16.706078 14.714759 3.6604438 -0.13828243 -5.525065 10.928584 -20.580635 -5.4324102 1.8196872 -12.306429 -18.808012 24.356617 16.792152 22.71918 -10.097759 -9.005495 -0.34416968 21.252028 10.048413 -12.233639 9.95782 -4.8619695 32.930187 -16.836031 -5.7868514 -4.6666512 -2.6728792 6.855102 -12.841976 18.603083 1.6919694 6.4124756 -4.732365 -2.0588434 0.53630793 -15.497186 -22.324327 -1.628074 15.63127 3.5239224 -6.028667 -10.204562 -10.884471 20.808144 -13.581273 -13.385698 -17.83505 -5.376859 19.96772 -9.428175 6.141673 10.133655 14.471871 18.379417 4.1718554 0.62614894 -15.657534 -1.2139381 18.093721 -29.922161 36.643177 18.51407 -2.4994154 17.452492 25.758965 -3.6072469 -32.0684 20.868647 29.424404 1.6240885 9.995147 6.7587395 21.590776 18.750536 -8.70172 -7.6790013 -6.160124 14.539256 23.324837 -14.17967 -9.975152 19.768616 -16.707277 -3.7066789 4.647421 -6.631009 -37.37501 9.807135 0.81264997 -13.451031 21.061102 7.817371 16.59072 -18.932259 -20.524906 4.5548186 -27.032171 -12.710882 1.3019085 -15.182851 37.33941 21.298063 -17.903885 -13.24894 -4.7728806 18.862597 15.919406 1.8201624 -6.8694434 -15.753866 12.281164 28.149961 -18.787615 -4.6275063 5.261632 3.3263018 -15.408322 -2.2869153 12.842551 -9.642139 -5.770037 14.77986 7.470731 8.810012 17.309872 12.17459 11.003217 -7.1433353 -2.993107 1.7767744 9.675942 4.6009436 3.7627797 8.662773 2.796298 -15.232411 7.711547 21.66516 3.154751 7.8464217 9.53217 -7.959674 5.099739 9.283265 11.230015 -3.1053836 4.487341 -1.1403468 7.731315 12.432121 -0.17932874 -2.2674925 -7.2781224 -1.3171519 9.274463 -21.398554 -13.543049 -0.035612226 -24.345097 -8.428764 -1.2071993 -3.5296464 -12.474176 4.4198165 4.1934814 8.510225 0.84334445 -3.9627662 6.5963655 1.7435812 7.89708 -1.7361195 -1.3973751 -8.658512 -6.595786 -8.514343 -7.502954 -0.8053863 0.065869555 -6.7445335 4.501352 1.5043652 -13.306839 -6.351743 24.750586 12.273668 -1.5378971 9.167036 -9.771143 8.49523 13.708556 -13.455568 -1.2406098 -2.8131022 -7.1257405 -8.826507 -18.838602 1.4472558 -11.572051 3.37605 3.1729953 3.2273276 16.107872 9.056883 3.9940078 -17.376007 -4.342834 14.6265955 23.328775 -10.786269 2.9991899 4.186801 -5.468436 -12.67981 -34.287376 -5.9661055 -12.107787 16.926851 17.68033 -12.309895 -8.432832 0.2722928 22.094343 3.3905163 9.541323 -7.394446 32.15439 -14.277594 -5.155181 -29.192926 4.509537 -5.457629 -1.966149 14.89729	Plitidepsin is a didemnin that is didemin B in which the hydroxy group of the 1-(2-hydroxypropanoyl)-L-prolinamide moiety has been oxidised to the corresponding ketone. It was originally isolated from the Mediterranean tunicate Aplidium albicans. It has a role as a marine metabolite and an antineoplastic agent.
444390	-1.6093658 3.4470026 0.084145516 0.54594105 -0.35132217 -13.452209 0.7058421 -0.016023487 5.9939833 2.3301475 0.5769459 -3.4223056 -5.08702 3.6105914 3.5642939 -1.9768256 1.7116868 -3.5375323 -11.940398 6.7023716 -4.983469 -7.180281 -4.0424 -3.7227924 -3.619572 0.2663109 0.52355415 3.3154519 -1.9166296 -1.2060128 -0.91457176 0.22253032 1.7201862 6.5539436 6.93579 2.246377 -2.7495499 4.8774805 0.76381725 0.11550462 -5.2882757 2.6409364 0.585649 1.8380508 -2.774222 -0.20093219 1.2147074 1.1028717 -2.3213758 10.394074 3.117533 0.46086437 5.828844 2.1204576 5.5911727 2.9040515 -4.2029905 4.7428713 -2.0918913 -1.8415124 3.3709273 -3.7813134 0.049212046 2.915152 -5.8198323 0.99312305 2.4403205 2.9516156 0.4943545 -2.3665032 1.9789543 1.5147535 -3.3689184 0.9485906 -0.5507311 -5.207024 -9.001448 6.8180966 2.0268874 4.0805135 -2.3707206 -5.1835804 -2.1364768 2.6930685 2.1393774 -2.0335073 0.518126 2.4265413 3.5966628 -0.84265417 -0.28851023 -1.1854535 -2.8950274 3.1728754 -0.35194284 -2.1691203 6.16683 -0.27094296 -0.81655633 -1.2405154 1.1999323 -0.5100091 -7.377388 0.6271217 5.066565 1.6133708 -2.618973 -0.76513517 0.920732 1.0878737 -6.6728387 2.3861382 2.609301 -1.8017181 5.5237393 -4.2867293 -0.71690935 4.1561813 3.7914126 6.388474 5.034523 1.3035607 -5.854909 -5.345708 3.9221494 -7.3276496 8.672586 2.9706008 -6.2305307 3.7802784 0.47666186 1.1210479 -4.3395762 7.6519227 9.556661 1.8739383 4.5778303 -1.9981211 7.5397744 6.014151 -4.5511627 -0.627468 1.7822567 1.0553948 11.783239 -3.400785 -5.1635737 6.9330225 -4.563903 0.5468135 5.391661 -0.9699172 -1.2660236 -0.8155791 0.57581854 3.5304055 9.125187 2.3088536 8.251851 -1.9740877 -8.429368 1.1207523 -4.5297985 1.5060952 1.440035 -2.1801033 14.306273 2.8261473 -6.5947146 -1.643488 5.6686697 5.718865 4.7797384 -0.18939118 -1.5679862 1.6704407 7.397453 7.4188504 -1.8374736 -0.27708238 -4.341273 3.2759984 -6.55565 0.21745175 1.4345642 0.079384446 1.2293401 -3.2995043 2.2007985 -0.33063653 5.133131 3.681147 3.5919025 4.01442 0.08917783 1.4549704 4.1061387 1.2568519 0.027105648 -0.47544718 -1.5829413 -2.9387004 4.62394 7.433134 2.382987 1.5084995 -0.03255345 1.6034292 1.5777626 5.697834 -0.27361643 -0.6117342 -4.1590757 -1.0420363 0.13161457 3.558231 -1.3552629 -1.8471904 1.1187998 -3.2476025 -2.854195 -1.4884238 -2.8464856 5.0053177 -1.5624646 -6.2073417 -3.5333614 3.5868428 2.7341635 2.1472106 0.9437545 4.2953587 1.139629 2.2811677 -1.3697369 0.67772716 5.90293 0.021941246 -7.521605 -2.9494574 -2.2320516 -1.593468 -1.9500195 1.1751028 2.0897121 0.37493306 3.1749969 -3.7742412 -2.4928584 -2.453174 1.9286122 2.528599 -3.1629639 3.0418391 1.5227575 3.8742745 1.0323327 -7.2672067 -1.8848677 2.1554978 -2.9824028 -2.8191369 1.9610636 0.96601564 -0.64928174 -3.35905 3.2026021 2.5107198 3.3910758 0.9801887 0.17043087 -0.3167921 0.38186514 3.5358102 8.162951 5.5469236 -0.58986676 -3.81882 3.5095928 1.4604708 -1.7059174 -1.6616191 1.3145568 1.6102923 6.4797926 -5.8209085 -0.7768464 -2.0929666 7.140001 2.4359083 4.9074116 -5.501008 9.202743 -1.8276253 0.10685992 -7.244109 -1.2069693 -3.110506 5.960169 1.9775518	2-O-sulfo-alpha-L-idopyranuronic acid is a carbohydrate acid derivative that is alpha-L-iduronic acid in which the hydroxy group at position 2 has been converted into the correspondinghydrogen sullfate derivative. It is a carbohydrate sulfate and a carbohydrate acid derivative.
3034380	-0.37292543 3.431132 -0.77189577 -7.518662 -2.7966483 -4.6720257 -4.48573 2.7078836 -5.509602 1.59482 8.947857 -6.8747716 3.2265568 7.000727 4.8909655 -2.3066695 4.3344564 -1.7325513 -11.104157 5.7996693 -8.481366 -3.6036594 -1.0949813 -9.184166 -3.562654 -2.2948647 1.7202227 10.918629 -4.755601 -5.6232376 1.9679857 -0.90168613 0.87879264 8.586432 3.0246139 7.803316 4.127946 1.8045603 -2.40342 1.653618 -2.6619651 1.8989545 -0.39081058 -8.292064 -1.313082 -4.6341624 10.285089 -4.555758 -0.15069056 6.834071 10.7029295 0.23992808 4.7183747 2.8409972 0.3687135 1.461527 1.174205 -1.9221268 -4.589904 -2.2941606 0.7483796 -3.127814 2.9724264 7.3133273 -1.6914344 1.2888259 2.2590616 1.6514279 -1.7671118 2.8452568 -1.3955158 7.6136837 -9.488497 1.7420423 -4.35612 0.09812224 -7.15767 4.4728193 7.5845613 9.688175 0.2521927 1.3562312 -0.5811493 4.6066017 0.009327352 -5.224242 1.9211984 -3.0204895 11.899493 -1.7278137 -4.5472355 -6.9737363 -1.1095068 4.751062 3.0020905 5.799609 2.3204086 4.4161816 -3.857202 3.1119215 -0.66919625 -4.0369043 -2.6303718 0.041632608 0.4322427 -0.29329556 -3.3676949 -4.6848593 0.14725372 6.6551485 -5.7347007 -9.571259 -8.155198 -2.7608037 0.79282534 -3.5000257 3.0854998 4.363385 -0.6660452 6.917309 1.8093014 -3.0368214 -1.1289141 0.27934253 7.467824 -9.978911 10.235428 6.6125464 -0.5080291 3.7143936 8.748977 -2.3527792 -10.749245 2.8984618 4.2715926 0.94389176 -5.6519856 -1.1050122 4.204364 5.3558025 -7.3616104 -2.3239903 -2.1339602 2.168646 9.430356 -12.733946 -3.717347 1.9901361 -8.078678 2.7655115 5.2026834 -5.8561554 -14.02669 5.880059 0.6810197 -3.613217 0.6142185 1.0811503 1.9004474 -8.754754 -0.15500306 -1.7049588 -6.7758865 -4.5986986 2.4557106 -1.30655 9.271773 7.4705243 -3.5880601 -5.760598 -0.7742891 2.0022292 3.9467561 -0.8115166 2.3351939 -7.6710463 5.7292957 4.6400867 -10.237261 -2.3261673 9.048102 -0.15005545 -2.0731685 2.2588644 4.4598866 0.13267228 -7.0843396 5.3728228 -3.3711383 3.031661 6.4667983 -1.1789216 -0.71836406 -5.4547625 -0.73443174 -4.291749 1.695126 -2.0380542 1.5026574 0.37817723 3.0664446 -7.0649886 3.6535168 2.6763065 -4.3995914 1.2649304 -0.39284843 -1.8131248 5.706563 2.7063818 -0.82427317 7.3512564 -0.3490751 5.034168 4.116828 4.397078 -3.7974606 6.851093 0.28785598 0.12324643 4.6733856 -8.932142 -6.985646 -3.4822764 -9.385362 0.9616521 6.7499037 -1.7935524 1.539582 -1.1996502 3.242905 12.638424 0.07466445 -5.2803383 0.84661114 0.16301642 -2.1649494 0.603627 2.7212253 -1.6060847 1.2364076 0.1463837 2.0776386 -1.4297844 -0.6052398 0.95626855 3.0340233 -1.1868974 -6.0117674 2.9426923 1.5800431 8.648372 9.397966 -1.4001888 -7.118251 -1.3553065 2.9924612 -3.362284 4.054994 -1.4989531 -2.0759475 0.6420881 -7.017919 2.148402 -6.273574 1.7629907 1.1844318 3.7624085 3.6331398 3.6235428 4.1476274 -6.783195 1.037641 8.604361 12.532606 -8.952086 4.226674 8.503653 1.2416418 -1.3920367 -10.507394 -6.8109894 -9.786309 8.038669 7.1801434 -1.0890508 1.2146031 -1.479661 5.998081 -0.35729668 5.7927003 2.5081882 10.657386 -7.4808173 -1.5778375 -10.0018015 -2.2718945 4.4899826 -0.20404297 2.5577428	Diafenthiuron is an aromatic ether that is 1,3-diisopropyl-5-phenoxybenzene in which the hydrogen atom at position 2 is substituted by a (tert-butylcarbamothioyl)nitrilo group. An agricultural proinsecticide which is used to control mites, aphids and whitefly in cotton. It has a role as an oxidative phosphorylation inhibitor and a proinsecticide. It is a thiourea acaricide, a thiourea insecticide and an aromatic ether. It derives from a diphenyl ether.
56927977	5.1220117 20.05514 2.886222 -8.676895 5.841948 -25.739292 -2.0594656 15.778234 5.1684484 12.988127 13.927986 -18.005526 -1.5323166 10.366762 5.051765 -9.012485 6.488473 -2.7619581 -34.026714 14.831232 -22.182056 -18.452932 -20.781767 -17.673218 -17.534567 6.828236 4.827363 20.827 -8.3783865 -15.205427 0.29861253 -0.7153652 2.1714005 17.770075 21.518469 8.903772 2.9502058 18.4937 -1.6893542 4.1488104 -11.595975 0.018318266 -5.681981 -9.34517 -22.621622 -0.8639889 7.5526104 1.3758833 -1.4278204 12.436031 20.507647 -0.86781526 12.190707 12.1279335 18.80483 -5.658276 3.9673707 -1.0282753 -8.381827 -14.475781 3.2443676 -15.304281 14.03342 19.961933 -6.1549764 0.212288 7.6341195 2.6610825 5.3766046 3.6259296 0.2157189 10.133832 -23.904037 8.989622 -1.936287 2.2192345 -19.325153 11.297158 6.37892 8.603989 -9.802944 -7.8736963 -1.5958165 10.56449 2.7694829 -4.314122 13.805651 6.7272897 20.069685 -10.932874 -5.7118354 -1.8161471 7.4575787 3.385323 -6.18476 1.65022 13.361812 -1.241992 4.9485574 4.3439937 10.322875 9.627753 -12.558276 -2.5080552 -1.5190825 -1.9934505 -0.48200542 0.7620797 6.4389777 23.503881 -19.055847 -6.0525 -14.546436 -2.459656 12.740429 -3.5128076 -2.2691376 3.340414 13.369372 16.063643 18.041965 0.7501575 -25.874447 1.1161323 9.843389 -23.399609 30.791407 17.958792 -4.926642 19.865955 17.095182 -0.16299291 -20.084776 19.91533 26.762478 -0.7808333 6.700035 1.8995222 31.035818 15.484568 -3.6880248 -5.5997715 3.9665205 18.139044 28.06497 -26.65903 -7.731803 26.30118 -25.566399 4.2996345 15.158137 -1.2026715 -27.024576 6.867528 -6.7579165 3.7874548 20.104164 22.41816 25.50287 -12.353476 -15.263601 1.5897362 -22.802176 -12.381062 7.677026 -11.42953 31.618994 12.817028 -16.50167 -2.5909657 6.201643 14.55623 11.232326 -5.480431 0.043210447 -9.049528 26.216553 12.005059 -6.2828264 -8.909057 3.361801 -2.6730015 -7.0352855 -0.529982 17.542988 3.3782146 -2.4516063 -2.5133824 3.4323409 1.7101411 16.648106 14.623291 2.5301132 -7.2174373 -4.6211777 6.6192975 2.961469 -1.8775791 -1.8972763 -1.5224749 -8.345668 -9.666248 13.371427 18.174587 2.4969523 2.2161217 3.3952496 -3.7668457 13.107212 13.537698 4.901619 3.3681238 -1.6883153 2.383809 0.04414452 12.675094 -6.438376 9.26486 14.058772 -1.5444804 -4.6019526 -8.984654 -9.322293 8.702801 -20.133493 -9.835223 -7.004324 3.5386605 -0.336097 0.24643052 0.65968174 12.980339 -9.04019 -6.9841204 1.8123438 1.4159454 19.19601 -4.0825243 -3.533927 -5.6895494 3.9563854 2.0357141 -0.288956 -5.628317 13.24783 -1.7759039 0.31018966 -9.744197 -5.263609 -1.806001 15.483155 8.074418 5.47061 2.1465392 -3.0970562 7.461026 5.3112607 -20.23243 -5.8364396 -1.2543317 -2.7484336 -9.622293 -5.4467454 -1.525916 8.1529 -1.8115507 9.751528 2.8947682 9.770011 -7.3521714 -0.14051709 3.6427374 12.362405 -2.0932555 24.601425 6.167815 -2.2467675 -11.629547 0.19435544 1.0191154 -1.3343635 -5.2272563 -8.387579 1.8866571 14.675496 -9.916843 -1.9422884 -6.5655317 10.728287 -4.6151123 16.436468 -2.9597056 16.828009 -8.561405 0.5950618 -21.310213 -2.6474576 8.654809 6.696505 8.327832	4,8-dimethylnonanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4,8-dimethylnonanoic acid. It is a medium-chain fatty acyl-CoA and a multi-methyl-branched fatty acyl-CoA. It derives from a 4,8-dimethylnonanoic acid. It is a conjugate acid of a 4,8-dimethylnonanoyl-CoA(4-).
1048	-1.2038112 1.7314932 -0.7376087 -0.047709607 0.037394688 -0.7950172 -1.5677832 0.5774361 -0.7783651 0.657316 0.3317864 -0.5073712 0.8945655 1.2875912 1.1526425 -0.42559534 0.08832306 0.5132121 -1.9400985 1.2854713 -1.5781622 0.1814895 -0.15942508 -0.8276241 -1.1876428 -0.114601076 -1.3418332 0.49644598 -0.2571692 -1.391844 -0.64042544 0.10444933 1.3778591 0.92883766 0.47052675 0.96305645 1.4722464 0.13719673 0.54724896 -0.24414204 -0.34940183 0.37471747 0.3359371 -0.4481517 -0.97018224 -0.7091482 2.1304104 -1.0336188 -0.47769973 -0.026518244 1.749997 -0.65521896 1.222359 0.45669302 -0.44393945 -0.24805479 -0.42384383 -1.1733704 -1.9356625 0.32080364 0.13485037 -0.34325188 0.6138022 1.3013768 -0.9591223 0.30712032 -1.1763312 0.29874247 -0.5965244 0.33586067 -0.5856446 2.124262 -0.82959634 -0.82030916 -0.64497834 0.7335062 -1.2394953 0.8515159 0.5249646 1.9629354 0.86198765 -0.049009457 1.4514898 0.6449586 -1.5128336 -0.2657407 1.0403035 -1.0688457 1.2907262 -0.34801692 -1.4791002 -1.9027034 0.13775815 0.22194985 -0.08116789 0.6018889 -0.9250129 -0.16242205 -1.2752966 -0.55664575 -1.2855399 -0.60265326 -0.72850037 -1.3135351 1.3006232 -0.18690811 0.829705 -0.92548084 -0.33482337 0.9698029 0.16017693 -1.6793214 -1.0725396 -0.9377105 1.6129674 -1.0165949 1.2112879 0.49205643 0.83766335 1.0893272 0.020082496 -0.60301965 -2.20663 -0.24313182 2.1139634 -1.5076754 2.0163057 0.4982819 1.0158669 0.43746454 1.3581324 -0.12534192 -1.7920277 0.30393353 2.2720563 0.67321134 -0.076698534 -2.0492067 0.36853737 1.7242565 0.04884854 0.54992336 0.3226872 1.4830945 2.1658795 -1.125107 -0.5808524 0.4003002 -1.6684096 0.8709263 2.2232218 -0.70428216 -3.6137922 0.13356611 -0.2504742 -0.83119094 0.9716991 -0.15279248 0.44859335 -2.7711878 0.44872063 0.018156461 -1.932615 0.3503532 0.8251073 -1.6392288 2.4918194 0.7028295 -0.02041218 -0.31150964 -0.7622658 -1.6286067 1.5465717 -0.3449289 1.4955797 -1.2381359 -0.123868555 -0.4301148 -0.41614044 0.25741687 1.6921815 -0.5569737 -0.38811177 -0.66469616 1.8846929 -0.5875691 -1.8338392 1.1811943 -0.75590664 -0.5341362 3.4312944 -0.012546865 -0.6940117 -1.147237 -0.8614771 -0.4052891 0.71561265 -0.6225431 -0.114922106 -0.5320925 1.2853366 -2.3927267 1.0261862 1.0050144 -0.10280432 1.4088687 0.18312532 -0.5010123 1.6433421 1.48406 0.20879379 2.5825605 1.3776321 1.1420329 2.2455847 0.79528964 -0.44734251 1.3299794 -0.8233463 -0.12158893 1.3985107 -3.785665 -1.0623485 -1.47622 -1.8178927 0.099176735 1.2020762 -1.5268097 1.2428789 -1.1184235 -0.6546669 2.2035 1.186559 -0.3946147 -0.13095061 0.20656428 -0.58887124 0.6110378 1.1415823 0.23080306 0.450782 -2.4004521 -1.8110058 0.32699215 -0.23684749 -1.1055259 1.5968301 -0.049177095 -1.4185566 -0.19286343 0.96368635 0.8682521 1.6291785 -0.5151396 -0.7805892 0.73952043 1.0524207 -1.8600436 -0.14200047 -1.2447041 -0.9895764 0.1502797 -2.1785388 1.255389 -1.9887357 -0.73172337 -1.0813888 -0.04856171 0.7635529 1.2951698 0.10298808 -0.12998423 0.80468583 2.0177937 2.6683452 -1.7867804 1.4489951 0.88531595 -0.66990983 -0.95223314 -0.82979745 -1.8737737 -1.2652277 1.8348873 1.1812495 -1.2383591 0.52299404 -0.3716336 0.3797887 -1.0419319 0.65463936 0.5206902 0.9631723 -0.85773927 0.83619404 -0.29669854 0.08273475 0.24225247 0.22377163 0.15695906	1H-pyrazole is the 1H-tautomer of pyrazole. It is a conjugate base of a pyrazolium. It is a conjugate acid of a pyrazol-1-ide. It is a tautomer of a 3H-pyrazole and a 4H-pyrazole.
72193816	8.3576 23.202314 5.7083373 -10.955941 7.4194055 -26.901524 -5.6806445 17.90833 0.9286598 16.49423 20.632895 -18.084515 2.3348167 7.770579 5.931095 -10.628523 8.673412 4.286414 -39.288765 14.069549 -20.70774 -18.52101 -17.993319 -24.89928 -18.807037 11.797944 5.3033104 25.34091 -11.28852 -17.417759 0.5875446 -2.5905445 2.6285071 19.340452 26.542213 12.187621 1.7508041 26.702457 -0.669992 6.922604 -11.475436 -6.0473976 -6.2473383 -9.332643 -24.758965 1.3386232 5.5647044 1.8840127 -3.205774 12.869321 24.666477 2.5654497 16.173113 14.605382 19.854437 -10.813882 1.9060476 -0.6410556 -6.8181725 -15.994108 3.4949057 -18.248995 10.767237 25.548948 -0.7425826 -0.06604593 5.07491 0.93905175 8.669382 -0.5484069 1.8909793 5.4105353 -24.108 12.600256 -1.982396 4.5534883 -19.231398 14.664452 8.057023 7.368281 -12.773098 -8.908752 0.49997866 15.437768 2.8192177 -2.8123393 12.306636 6.7417755 24.367746 -16.06855 -2.3083344 2.2574189 13.321637 1.9519162 -6.41499 -2.6414995 14.542931 -2.7302084 9.368253 8.207569 13.65657 11.715652 -15.346635 -1.9232662 -6.376852 2.5420978 2.9586382 0.64800626 10.866888 27.127556 -20.849857 -0.30596998 -19.01986 -5.62404 13.705036 -3.1854537 -6.6736193 6.3133707 17.86844 20.878176 26.30647 0.6498691 -25.239 -0.15753411 15.512594 -33.971245 33.18368 23.063112 -5.564478 26.338976 20.438581 -5.4896083 -20.458069 21.58124 31.609444 -2.814568 11.199829 1.4626207 35.19497 17.789381 -5.2304235 -4.028314 5.8632665 19.292202 33.275646 -33.86725 -10.978008 33.37696 -30.283833 3.412388 16.263577 -0.66049266 -28.588951 6.591383 -10.654826 7.798534 20.96145 27.095942 34.241524 -13.548278 -21.199026 4.2543097 -24.705885 -14.158647 15.063466 -9.5170145 32.07104 19.485308 -18.248241 2.5472724 8.821597 17.807114 10.903596 -4.7202463 -0.275679 -5.925915 32.88875 11.242296 -9.875867 -10.667964 1.9068959 -1.4061544 -9.62104 -1.4731156 20.533884 4.9758987 -3.7558901 -5.1644907 5.7989783 3.9458625 16.003107 20.042107 2.2623718 -5.9136057 -3.3375921 10.711024 5.3295374 -0.074136525 2.053526 0.15249005 -10.649316 -9.704218 14.480444 16.533152 3.9582996 -2.4996965 2.9679165 -5.312041 12.664508 11.59862 0.45291844 5.6581025 5.4171977 -4.113423 2.8447845 9.493686 -8.409494 5.746825 17.978323 -4.5154257 -6.301202 -2.429861 -12.279551 11.6472225 -28.667446 -6.8368263 -10.480469 0.81309617 -1.9156876 3.3390627 0.64806557 13.766178 -9.306321 -8.245166 -0.6287693 1.555132 24.837093 -5.266216 -7.6678004 -6.692844 3.7590873 -2.1382844 0.72767144 -6.9280357 12.626728 2.1645703 1.8690386 -10.281624 -6.916142 6.974521 18.689268 6.938931 4.564795 2.8753808 -0.7537876 4.923203 10.220434 -25.390564 -10.787434 -6.4385815 -1.9213961 -12.96643 -6.9706163 -5.357148 9.24722 -3.0803266 11.652377 -1.3545628 14.322847 -8.513943 -4.1256914 2.3744671 12.746165 -0.81712466 19.823856 15.136981 -5.65093 -13.861736 6.0485134 -1.6158643 -3.2410512 -4.342172 -10.825128 -0.26104695 17.439783 -5.176138 1.1197479 -8.272685 13.777549 0.8989964 18.044432 -2.6560483 17.665731 -5.6469197 5.434174 -19.412752 1.8158522 8.811052 8.178537 9.730817	(2E,11Z)-icosadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z)-icosadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z)-icosadienoyl-CoA(4-).
2294	0.55712605 3.5998466 -2.530274 0.2594843 -3.1582315 1.0659164 -0.47344995 0.3627447 1.0816288 -0.66484636 0.3246123 -2.4130535 2.0404375 4.0953593 -1.7610176 -1.6238966 2.9711301 2.869938 -4.2062526 0.6857615 -0.9738858 -2.9212348 0.3796085 -0.3277138 -1.8161081 -1.3204948 -1.304141 1.6406898 -1.7462087 -3.9674807 -0.7838893 -3.4934318 0.15212998 4.896506 3.1766918 1.7188306 -1.5434364 1.7256036 -1.852897 0.18503563 1.9440314 0.09439552 0.24472818 -4.7388277 -2.7895148 -0.7718943 -0.65520906 3.4829197 -0.07833704 0.020357773 4.254251 -1.1997937 0.90004516 4.9070196 -2.7893138 -1.3639828 0.3676249 -3.2657483 -1.1574914 -0.5063895 0.65825504 -0.63589936 -0.70071137 4.2460294 -1.1630536 -0.12984157 1.8404264 3.8518164 -0.25848266 0.6922611 -1.9877216 -0.75720197 -2.2108493 -2.5987167 1.5637668 -2.766613 -0.09324083 3.6333444 3.7467813 4.6412234 1.5589613 -2.1430604 1.0379094 5.6772265 -0.70982754 -0.79779714 2.1467545 -0.76570547 3.926124 -2.5920796 0.19875546 2.2561746 -0.49008554 -0.17608507 -2.016 4.686281 1.5509162 1.2008747 -0.7851908 -0.4104214 -1.9346048 -2.1196856 -3.6848354 -0.039067876 2.1056828 0.36309403 3.7395673 -2.462045 -2.8480704 3.709693 -1.6116285 -2.3048635 -2.973222 -0.9530387 3.1241186 1.5185407 1.1635629 -1.5886453 2.6436458 2.9619656 2.3851573 -1.4060462 -6.501033 -1.2918369 5.455831 -4.5469885 5.354769 1.3341478 3.8046427 4.5958962 4.4364996 -2.6719804 -4.2701616 1.4051021 6.6439695 1.2402983 3.3268726 1.1034453 3.1825109 5.604135 -0.54884803 -1.0674677 -2.4722538 1.2295322 3.5659776 0.01702863 -2.588592 3.6660266 -1.2609072 -0.5168099 -0.51186794 1.477686 -10.419231 0.5737227 0.28486988 -2.8969598 4.866095 2.0071814 1.558443 -3.2168906 -0.752866 1.4308257 -5.5291667 -0.40344083 2.0130155 -2.274359 4.6357803 2.4013143 -5.244059 -2.5388908 0.011182629 4.062613 1.9466306 -1.7748071 -1.0007514 -1.7595499 3.2714884 3.4588115 -0.2821234 2.0391507 -1.1392955 -0.6282049 -2.3522296 -0.82238734 2.5235121 -3.1358933 -3.229525 5.5724826 2.66792 0.12637296 3.0166497 4.7025023 -0.46737885 -1.5264344 -0.61688364 0.04112848 4.706756 -0.6345019 -0.7979547 1.0241296 -1.2549721 -3.8282847 1.1778952 4.346724 0.06402333 1.5148365 2.9666123 -3.544114 2.016432 1.5262873 0.66599476 3.0235164 3.444382 -1.5665439 4.4606857 -0.99458784 -1.135245 0.2873545 -0.6614726 0.28819674 1.6784818 -4.5245323 -1.5325582 -0.4726064 -5.70379 -2.635195 0.4081514 -2.395852 0.27847362 -2.356218 1.4617933 1.6368564 1.8479977 -1.6621737 0.32575282 -0.29919034 2.83067 -0.1501954 1.1724907 -2.177057 0.9989447 -3.1369355 -1.643866 0.83749586 -0.7063357 -3.8054967 2.6089618 1.5802629 -1.2229204 -0.18145625 4.999381 0.9918531 -1.5823948 -0.40210348 -0.509949 0.82338196 2.7751448 -2.436917 0.8355693 -3.2864978 0.25539678 -1.781548 -5.71645 0.009942237 -1.3699688 -0.7101739 1.0654436 -0.6059806 2.811334 -0.38209003 3.2922616 -2.041703 -0.6778796 4.413956 1.4388057 -0.3855434 2.063111 2.876092 0.4931199 -3.992909 -4.2463145 -2.340567 -2.8290024 2.9989295 3.991552 -0.90157473 -2.1129262 1.4872466 2.7630253 0.6466651 1.0051993 0.40823156 6.701882 -1.1275878 1.5225092 -2.9363315 3.04878 -2.3259213 0.40344894 3.206324	5,5-diethylbarbituric acid is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid). It has a role as a drug allergen.
136262918	-0.931644 8.906391 -2.3063927 6.200915 -1.0704074 -8.18627 1.0165892 4.723407 4.0253305 3.391932 3.8756318 -7.839981 -0.3296075 7.6033006 -1.3337059 -4.4953103 -1.3959535 1.2906079 -13.797697 6.661399 -9.578743 -5.420035 -9.435509 -2.5110724 -7.746229 2.6308587 -3.2041216 -0.51192015 -0.77012503 -5.99178 -1.6936694 -3.033822 4.8532925 9.740653 9.781 3.2385852 -0.68943036 2.6159866 0.6454124 -2.9377236 0.7607087 1.8933223 -7.959327 -4.856431 -5.743448 1.3497909 2.1145225 3.366263 -1.8368763 0.12709542 8.526236 -5.0010037 3.918045 7.206988 6.3065157 -4.1004553 0.25674194 -4.423671 -6.590078 -2.189961 3.2274137 2.040525 1.9678967 4.253536 -3.1769605 1.4627792 3.2354825 8.666884 0.10271174 -2.7824614 1.6732529 4.08436 -12.634601 -4.5684247 0.7459078 -2.6399393 -9.47663 6.3871613 7.359676 5.1586432 1.0761445 -9.455715 0.55149794 6.0939417 -1.6480538 0.585975 9.810612 4.788027 3.8367672 -3.3824725 -1.9450432 -0.7693652 2.895405 0.23475108 -8.446873 6.1098604 9.494538 -4.070523 2.3972306 -1.2068554 3.584069 -0.26865956 -10.139096 -0.091539025 5.6195893 -3.0923805 7.566933 0.49064475 1.3434438 8.608864 -5.555447 -3.3114288 -5.386381 -2.9969463 10.141813 2.0806563 1.8833685 -6.081027 7.2879643 5.383469 9.139928 -4.0731874 -17.650932 -3.9658608 7.971513 -7.9763103 14.885727 2.8886633 1.322032 12.300994 6.7335734 -3.218576 -11.030718 6.5550895 16.763453 -0.25780284 10.229662 -0.6853694 9.881127 9.373416 0.97775257 -4.2312174 2.723829 8.557518 12.475741 0.4655432 -3.1145551 12.399346 -6.6356893 0.5478118 5.865931 2.4209764 -22.157703 -2.646599 -1.7199788 -1.1150403 15.897052 4.9678864 6.019035 -7.8677115 -1.3978806 1.3463193 -14.984864 -0.9503957 6.5375476 -7.477596 12.147203 7.5086975 -7.61921 -2.9365308 1.2516017 1.4853938 6.811312 -7.119715 2.4028742 -2.5584354 10.565593 4.9394436 8.504148 5.771771 -4.0955606 0.10836608 -1.3189325 -6.130662 6.7247243 -8.904456 -2.050631 1.8224418 8.022672 -5.4686003 9.793738 8.843753 0.4312712 -0.61565876 -6.4307513 5.5384398 5.41488 -2.027476 -3.5741143 -1.1122884 -2.7201886 -8.762348 8.486608 10.881134 4.6285295 3.8665118 2.1973672 -7.462558 4.6107492 4.3528714 1.8204309 7.9797707 4.211563 4.0229783 6.8962727 4.087818 3.161922 4.420589 1.812932 -0.78505105 -0.7886393 -16.778513 -2.8556354 1.6055732 -11.939745 -9.721044 -1.2501587 -8.212187 1.0990258 -4.218052 -2.4062145 7.3190002 0.6762922 -0.16230752 1.8249019 -0.6168671 8.876883 -3.04578 2.3842013 -1.8165431 5.3003616 -7.7520595 -3.5817146 -3.0321248 2.0686529 -4.695744 4.0402584 -2.217266 1.0623451 -0.013156895 8.742886 2.7146633 1.1488413 7.3011594 1.9326893 7.223532 1.9782879 -11.809001 -2.7834377 -1.9461432 -1.6009338 -3.915333 -6.5143523 1.1496077 -2.6967094 -1.7365825 2.7862747 0.91905695 5.4916153 1.1783173 1.0718064 5.9622536 5.1835775 -2.336216 6.469317 1.4871994 7.6214857 -2.3573816 1.9935542 -1.941934 1.1004007 -7.413526 -6.319309 1.6152815 9.223266 -8.018803 -3.533726 -0.23421454 4.3254123 -1.9546723 2.815293 -5.114064 9.8104 -5.3944182 2.1790924 -4.8984675 -1.8006845 1.5729071 1.1805233 2.8310533	WO2-molybdopterin cofactor(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of WO2-molybdopterin cofactor. It is a conjugate base of a WO2-molybdopterin cofactor.
92489511	0.56138474 9.112299 -2.167566 -9.857449 0.42127115 -13.552956 -9.776861 4.904998 -9.287897 3.3871953 8.736287 -9.323019 1.2623671 3.1290612 2.5429091 -4.331347 3.3575819 1.2330574 -9.352976 7.286963 -10.112472 -1.6040618 -4.2399974 -9.35691 -0.88719296 -0.21436676 1.8853854 10.348516 -4.768379 -8.447207 -0.5902292 -2.642934 1.8607266 5.4266114 1.3708622 4.3859053 4.375567 2.3156612 0.76205945 5.66265 -6.2833343 2.4377825 4.753184 -2.4064658 -7.6881614 -3.3278174 8.419073 -3.9106526 -3.6103008 4.9466066 10.256117 2.4820673 1.0356584 2.9882336 -0.95281243 -1.3685763 -0.16580442 -2.8593547 -7.2997937 -0.41627976 0.118998714 -1.6714325 3.0992627 3.9949124 -5.938492 6.014989 0.44528627 1.9613869 -1.608329 3.5203648 -0.45424935 7.8434534 -6.8909593 0.721171 -4.2281713 -1.0674137 -5.7395062 5.5342355 5.481768 12.32334 -4.188537 -5.8453717 -0.81750774 5.59829 1.5121777 -6.3342953 2.7053156 -1.7127196 11.977429 -2.4647486 -1.2949747 -7.683315 -4.4521446 6.1278844 -0.50065625 4.189701 -1.9177282 -0.76345783 -11.95794 1.3334568 -2.6082594 -3.8556294 -7.6930013 -4.6348486 4.320994 -1.9167829 -2.7868721 -7.921029 -0.60185975 6.0214863 -5.922852 -8.132963 -6.232304 1.2129693 8.716761 -7.01182 5.5915246 4.8278074 3.100064 9.225648 0.5967597 -2.347571 -6.640453 -0.21010055 12.434063 -10.923493 10.631489 12.197014 1.9490561 1.6757894 12.148231 2.8152227 -12.87334 7.1872883 9.161027 1.6661953 -4.569924 -6.531736 5.0925827 4.569842 -1.459614 -2.892184 2.8490267 7.496017 14.285827 -10.6827545 -3.0940819 5.59692 -9.756312 1.9097949 11.1711235 -6.750452 -11.980728 2.6946964 -2.8056211 -1.7936388 4.4484158 0.92166287 3.7162921 -9.962577 -6.4859457 -2.5811365 -9.100663 -7.0895514 3.760771 -8.885537 18.058853 5.4974833 -5.279127 -5.667114 -5.7909107 -1.082862 7.649133 0.144767 4.185613 -7.3771534 8.587733 5.917733 -15.189135 -7.6604238 14.068604 -0.010401588 -7.8014708 2.6169324 8.012298 3.1873925 -8.543431 3.7091334 -2.5091133 5.1149607 13.964199 -0.5936637 2.2141466 -7.780281 -8.696386 -2.4546726 4.9438276 1.8211966 0.050553206 -1.618424 1.184058 -13.875072 2.8468254 5.2768626 0.6754193 2.1500783 6.0281987 1.0834538 8.164571 8.5621 1.6165802 6.1837 0.573086 2.7623584 7.1644373 4.603833 -7.5194755 0.9364503 -0.76950526 -1.418236 6.490194 -8.240424 -9.979303 -5.274593 -10.851068 1.9732522 4.5150967 -1.7420074 -4.0807753 1.6073619 0.2597903 9.378286 -2.2659414 -3.9375486 0.3960731 3.4633005 -1.0654982 1.2722473 2.878357 -0.98713183 2.3135843 -5.0804696 -5.627327 -0.56999385 -2.8987336 -5.520966 2.7973833 -0.12578142 -9.854604 4.6457067 8.002762 10.385015 6.1987123 -0.28236118 -7.779559 3.3480613 8.476559 -5.4307323 3.0148187 -7.7251773 -2.6871998 -4.4974384 -6.793388 4.468146 -6.1522446 -1.7184944 -1.851152 4.3523192 5.9251556 3.8133092 0.39838657 -2.153291 2.654662 11.198506 15.80219 -9.021491 1.8546892 5.702678 -3.9372869 -2.1325727 -11.957476 -8.498756 -6.232941 9.5566025 7.039885 -3.9297783 4.885077 -1.8860767 6.5045385 -3.5118206 8.243935 -0.18641979 9.99518 -4.686639 -0.5574426 -8.832965 1.5727288 -0.491068 2.0835435 5.9345183	L-alanyl-L-phenylalanyl-L-proline 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-alanyl-L-phenylalanyl-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a tripeptide.
70789030	4.691421 13.334452 5.565668 -12.979674 5.106594 -19.256794 -2.535438 10.699845 -3.3066509 6.950131 9.890208 -17.603115 -3.522314 -1.255662 -1.4441255 -7.37754 -1.2918761 5.03605 -26.54065 4.4047503 -15.340714 -15.448048 -4.811881 -24.08359 -9.8795805 16.070843 2.8550923 14.96861 -9.03825 -12.591428 2.3150964 -8.880989 -0.2650159 15.11262 20.02301 10.118577 -9.994353 27.7321 -4.043115 13.132981 -11.239 -15.017167 -2.974721 -4.803965 -19.636385 0.67389333 -4.0495663 8.686528 -2.5914903 19.749208 17.60831 5.4592204 14.930503 9.328487 17.528006 -12.499939 2.2960756 2.2898226 -2.4728787 -6.889324 0.3361694 -22.74781 5.779245 23.923916 7.398343 1.5118898 1.0885259 -0.5598378 3.7754986 -6.7245145 -0.68980324 -0.5735122 -13.327759 12.2640705 -3.5270274 -1.071455 -9.697651 13.879129 1.7357447 3.4599626 -15.639568 -8.902013 -1.6009481 12.656735 4.9905252 -2.0395832 13.057361 7.6612444 24.193909 -10.38099 4.0509124 9.474094 8.585817 -1.0881643 0.7054566 -1.1860427 8.74857 1.1379187 9.985674 12.007356 14.362531 10.174065 -15.10261 -1.8690332 -9.61649 7.7637258 2.3747928 5.05642 7.1937456 17.869097 -13.66075 10.488071 -11.412053 -2.877686 10.61439 -6.055996 -4.4960866 8.60139 15.937859 19.118889 24.42639 7.619719 -21.250513 -2.3726015 8.570998 -31.706707 19.704748 23.47546 -3.3434381 15.353582 19.673433 -7.914602 -12.174695 14.142817 22.357431 -3.3271368 11.460752 1.9535288 30.246088 3.7690442 -13.475599 1.5526959 2.9320498 10.071284 29.604795 -27.625513 -11.099487 26.260494 -19.848755 3.654144 11.895884 2.2864182 -16.981733 6.1482544 -9.044714 8.612814 19.957413 22.421646 32.922924 -4.0627456 -23.983284 4.9665937 -15.603149 -12.9464245 15.540777 -0.057654075 23.821554 17.267143 -14.148467 11.822115 11.72364 22.342361 1.2417331 -0.5273085 -5.497418 -1.2681338 29.291319 15.324049 -21.308462 -23.471964 -2.9936192 3.3698945 -12.748044 3.2597613 12.941799 5.5093412 0.7885865 -2.956964 10.49859 14.803741 7.6214747 25.152334 -3.963344 0.26380068 -1.7749944 5.5517826 1.9144553 12.750701 7.1516085 2.0653377 -11.998342 -3.0958645 9.440609 12.32017 6.2045465 -11.703773 0.19663984 2.369369 2.371693 6.9490056 -4.8031716 -3.0006244 4.777724 -14.550951 -3.3862495 3.1239715 -14.397704 -0.92997396 18.74297 -9.326045 -7.337483 6.909624 -8.384855 11.774019 -31.06045 -3.0637984 -12.516583 0.7385884 -9.411245 13.87325 -0.003071621 4.6317663 -10.097812 -5.8617854 0.6201583 0.1604618 24.70448 0.6479327 -11.535866 0.6422584 -2.5419858 -6.637151 4.9926953 -5.820971 12.986591 6.7815275 3.841903 -8.000544 -6.6922436 10.897273 11.478453 -0.3407789 -3.9016316 7.729912 5.764848 -0.2268203 9.094698 -19.906078 -14.222259 -4.2459893 0.33913273 -11.154108 0.556968 -7.471977 12.366002 -1.8580499 4.199064 -9.376752 17.68821 -7.128304 -8.503748 -4.9653854 2.8825293 1.802603 10.13051 25.50169 -8.204276 -13.199505 15.495172 -3.4011908 -5.2120194 -5.449847 -5.746018 -4.495781 20.854782 2.3117354 0.49440116 -4.2091165 14.718216 9.855356 16.548214 1.0789477 18.95362 -2.5822368 7.1711955 -19.685564 6.4644494 -1.4425654 12.212198 11.0801325	Ins-1-P-Cer(d18:0/18:0)(1-) is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as octadecanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 36:0(1-). It derives from a N-octodecanoylsphinganine.
6337039	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Lithium-6 atom is the stable isotope of lithium with relative atomic mass 6.015122, 7.5 atom percent natural abundance and nuclear spin 1.
49859722	10.050164 21.59367 7.7764173 -12.439361 7.6996484 -25.295944 -6.3487673 19.521965 0.89438295 16.206308 20.731714 -18.107271 -0.02528108 5.315869 4.6497316 -13.849827 4.6534376 4.2657094 -35.845264 10.219765 -23.538368 -19.298233 -17.585484 -24.945799 -18.216366 13.470513 4.4618607 23.12418 -12.278059 -18.397335 -0.5948829 -6.0448356 1.5639762 18.891123 24.119944 12.113995 0.4190293 28.210163 -1.9641416 10.148464 -14.168802 -8.247646 -4.0555363 -9.356993 -23.77874 1.99157 6.37089 1.7262328 -4.859329 10.874797 26.90009 1.7960548 18.295197 14.376204 20.90027 -11.517011 3.5213914 -3.2410178 -8.240645 -14.080009 4.79142 -19.192053 8.399924 21.732712 2.5199432 -0.41999835 6.778741 0.15745267 8.013871 -1.3940912 0.81947505 5.067704 -21.84812 10.945286 -3.3006845 3.18983 -18.297255 11.493533 7.5677867 6.0684547 -12.831859 -11.4326105 -0.54791325 12.749908 3.5907347 -2.2111795 14.313622 10.077747 23.742027 -13.362051 -1.9426874 4.576447 11.5510645 1.1156905 -7.644396 -0.8381143 15.5898 -1.5116895 9.792734 9.2258 13.0828285 11.929075 -13.845915 -1.4277427 -9.738857 1.5389483 2.496912 -1.3077896 11.595794 27.473223 -21.45568 0.057745263 -18.113432 -3.9939234 15.334853 0.23956978 -4.677054 2.794047 18.455347 19.826422 28.414373 -0.5035351 -27.320805 -0.5843024 14.990602 -34.73179 32.25509 23.510527 -1.4463881 25.518011 21.161812 -6.629862 -19.024614 20.096077 28.516535 -0.7185919 11.782621 1.4973783 34.713852 14.77053 -5.3623605 -4.941058 4.874548 19.597382 33.352036 -32.9701 -8.005152 33.509922 -28.140968 3.0401967 15.895927 1.0028872 -27.241205 3.4853086 -9.199984 7.2492647 20.38269 27.193008 32.597366 -10.805235 -20.5639 5.313153 -23.61894 -15.936325 15.461305 -10.527091 28.465271 19.023947 -21.163458 4.7411823 9.82245 17.96792 9.278582 -6.0293326 -0.16439475 -7.069679 32.22441 12.340621 -7.8437977 -14.604732 2.4920049 1.1562954 -9.64897 -2.517136 16.783018 3.9035525 -4.648711 -2.9549794 7.463372 6.4853888 14.965154 22.238274 -0.3679017 -3.5777483 -7.667862 6.1165767 3.4529586 1.6612861 1.4445295 -0.042837992 -13.593714 -10.968427 13.360762 18.794167 4.0503798 -2.3094192 3.284375 -3.29024 13.439143 12.641597 -1.683514 2.9373515 4.5632777 -4.394004 0.051604085 8.2835655 -8.491942 5.025418 19.265236 -3.2742183 -5.149971 -2.7969337 -12.938215 10.272871 -29.807112 -8.238641 -7.791368 -1.0337343 -3.7991905 3.5394554 -1.2835982 13.960595 -9.030398 -9.941185 2.4350605 2.1296206 26.617382 -5.2217255 -4.8069544 -4.4095936 6.12965 -2.7506452 1.1485077 -8.949909 14.1718025 2.5193744 5.021948 -7.578397 -6.385116 6.421825 18.343773 6.2304983 5.0709496 1.6227394 -0.86374956 5.3399887 10.078345 -24.158405 -10.657165 -8.296759 0.7121074 -12.066964 -3.8620498 -6.6299124 10.917642 -3.7578611 6.4041147 -1.5054696 15.7715845 -8.356524 -4.666234 3.1879919 14.996033 1.3293043 20.858088 13.886446 -3.2500007 -15.337762 6.610702 -0.53564954 -1.9408259 -6.800826 -11.844816 -1.580633 19.72011 -4.1655746 0.7644794 -9.070572 12.657225 0.79648423 22.195406 2.9587836 18.041714 -5.865468 7.438776 -20.177423 1.5586122 9.233451 8.298826 10.951284	(5Z)-icosenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z)-icosenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (5Z)-icosenoyl-CoA.
53468693	-1.097889 2.5204437 -2.6852732 -1.8682703 -2.7981212 -8.338596 -5.792083 1.1388143 2.3456066 3.1417577 4.467121 -7.052437 -0.41727638 10.311439 5.5859494 -1.1823803 6.662583 -1.0703031 -11.180565 4.9327736 -3.3586483 -6.6140523 -0.15083322 -4.5350904 1.0011388 -1.082264 -0.16282108 7.549818 -1.9112319 -3.322073 -0.21602112 -1.4136025 3.6391153 5.5542555 2.8146577 3.0355406 -0.7059163 3.7780008 1.8440269 -0.57591075 -1.2966838 2.2119658 0.9025945 -7.1552486 2.283761 -3.141624 5.0534863 -3.51177 1.848094 8.05558 6.9101396 -2.146874 4.5362377 4.2837014 0.7835268 2.2618163 -3.9079494 -4.091231 -2.9459405 -1.9807153 -0.029885069 -3.4323058 -3.079013 2.779744 -2.2341952 -0.9380981 1.8482498 5.377176 0.06509495 2.2098918 2.929117 1.0553639 -3.4277873 -0.38896072 -1.7750686 -5.0603566 -6.7700267 9.58381 6.6169477 7.5483613 -0.50348026 -4.5288177 -0.29478607 1.8300332 2.7292833 -2.622437 -0.8563751 -1.9980925 8.28727 -4.023807 -1.2844744 -2.8015487 0.08454202 0.99160826 0.7773714 1.0839416 2.244738 0.9311984 -3.481852 -1.4131054 -0.37211508 -7.78736 -7.5547676 -1.2528057 5.4889483 1.4686834 0.44376165 -5.325782 0.8431497 -0.19693033 -4.378381 -0.4023664 -1.6887989 0.2331637 6.62413 -3.966226 0.8298208 -0.60555637 3.6087492 5.4082866 4.9852886 -0.36069286 -4.410871 -3.715827 6.4220085 -8.197748 7.885317 3.3385003 -5.126925 3.5592916 4.7218633 2.6455748 -7.5809884 3.159235 10.508151 5.0363584 -0.075365886 -0.63474685 3.9057167 9.55333 -3.3611422 -3.0191364 -3.266446 3.9947827 10.089418 -5.4026947 -2.1855004 1.9237846 -5.4807043 0.34340456 5.9816103 -2.8969607 -12.103682 3.0589716 -3.1553133 1.0931782 6.4300804 2.4317474 1.7592323 -6.616459 -5.5252123 0.606468 -1.9642333 -3.5272887 7.0810785 -4.077772 10.851501 5.5883904 -5.8752894 -2.4513447 0.9218547 4.4188595 5.449457 -0.3552461 1.2421846 -1.2219669 3.9965913 3.1879356 -1.8512511 2.8495758 3.6209922 0.20618945 -7.287548 -2.913993 2.6426957 -2.7921014 -7.139706 3.713736 1.1019491 2.2215095 4.0976863 0.72209024 0.6866274 0.90779066 -4.9929595 -1.3791776 4.276744 -1.1358318 -0.78797776 0.39240593 0.0014455989 -6.182636 0.95720536 4.7178607 -1.6032373 0.77854156 0.7437926 -2.13838 3.6466475 3.4136367 -2.2811346 5.1086383 -0.43908566 -1.2658963 2.57475 1.6916682 -1.972146 3.3000305 -0.837798 -3.912555 1.2053267 -6.1195745 -4.663619 0.20460424 -5.1245456 -3.0038004 4.95057 -2.0317256 1.994603 -4.1578994 5.821883 9.301661 2.178821 -3.051297 -2.9075434 0.62044376 0.76063466 0.69741964 -1.9717332 -3.4585378 -0.39316842 -4.640124 -5.8532567 0.9329814 -0.10581942 -2.8315663 3.4557652 0.11020818 -4.690404 -1.7352828 1.8083379 4.2518497 1.4860742 0.16959316 -0.59317946 1.1045069 3.3623085 -5.451338 1.708261 -4.8721075 -1.5187244 -4.3114176 -3.7522895 3.622567 -6.7302485 -0.04691808 -0.07371321 -0.6801741 0.72497964 4.3549743 3.5290446 -3.0066874 0.12458144 8.253074 7.8270383 -1.6500945 3.4801884 3.65282 1.7788632 -1.3409287 -9.331523 -3.7952423 -4.012121 5.579973 4.8071537 -4.543767 1.0174357 0.12722918 6.26773 1.7851886 0.83764726 -0.4737673 8.744606 -2.0202932 1.1806277 -6.2890587 3.6246674 -2.1012893 1.3522707 5.2198153	Aspergillusone A is a member of the class of xanthones that is methyl (1S)-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8, a methyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a member of phenols, a secondary alcohol and a methyl ester.
70697886	-0.29650787 4.233709 -3.9209912 -3.091331 -1.0604398 -4.835008 -4.695483 4.022459 0.30969197 0.5355201 5.8766985 -6.62254 0.97297853 11.776883 5.8931813 -1.7021091 7.955738 0.17328295 -12.279846 3.3816094 -3.3016565 -6.2906346 0.54664093 -4.7451315 1.6139965 -1.5840582 -0.17252631 9.574952 -3.0323317 -3.8631067 -1.0308938 0.056963988 4.4462943 3.9252152 2.2004628 5.6920724 0.67674446 2.0355487 0.2812255 -1.558516 0.19319457 0.75623167 0.4106694 -9.400729 1.6848692 -2.44348 8.480912 -4.367695 2.532403 6.3605146 6.105637 -0.38531125 3.7084167 5.8929996 -2.3297691 1.9379991 -5.5025764 -6.311644 -3.8437953 -0.947304 -0.7261848 -2.659594 -1.6375773 1.4929372 -2.3765395 0.62598664 0.6656542 4.8358335 -1.8553066 4.7653246 2.2818608 -1.643882 -1.5807786 -0.9272565 -2.287063 -4.995479 -5.4292245 9.995815 9.159487 8.887583 0.7371286 -4.890472 1.0903734 1.1177382 -0.69525874 -0.9240048 0.2308948 -3.864561 8.614317 -4.13382 -2.923722 -5.9528303 -0.31897452 -0.08657022 1.236782 2.8331864 1.6083952 1.9024682 -4.7450533 0.357152 -1.9927197 -9.39773 -7.5885677 -2.493247 6.031456 1.3936151 0.34891987 -4.277453 2.9468122 -4.538769 -3.8482168 -0.99936604 -3.372107 -1.3843217 6.462371 -5.0161953 1.3712595 -2.231436 2.4248884 7.7355127 4.0042815 0.57190067 -5.386489 -3.0721648 8.069853 -6.76137 5.611127 2.6240702 -3.4961724 2.6667876 3.8765547 1.5278023 -7.9426875 1.1092384 9.997072 4.7754645 -2.5342467 -4.512025 3.0981221 9.971774 -3.671766 -2.935275 -4.2552924 6.220382 9.178382 -6.498574 -1.5046917 1.1073849 -6.7669406 -0.37985337 8.603293 -3.8295407 -16.153475 3.3669388 -2.6591017 0.63932014 5.895601 1.8519988 -0.76339936 -8.970764 -2.8877654 1.5241506 -2.369767 -4.239182 7.4159117 -2.934194 10.870465 5.8754983 -2.268581 -5.075189 -1.3224617 1.399154 6.5108986 -1.8257434 0.42479357 -2.233057 3.9813104 1.4039662 -3.8621182 2.9777365 5.4936633 -2.2369885 -8.459975 -3.3731146 2.5383074 -2.2072759 -6.5407686 4.68726 -0.05650693 1.3879012 5.467596 -0.3132406 0.44422254 -0.19310911 -6.74496 -2.8289149 3.0526118 -3.717536 -1.6889031 -1.6021951 0.35910487 -9.009196 2.475102 4.393642 -1.6996444 0.517738 -0.08040945 -2.92186 6.456338 1.6686447 -1.9369729 7.915339 0.6800319 0.33542266 3.7098913 -0.4186356 -0.28862524 4.84211 -0.86238056 -4.141627 0.782958 -8.223901 -5.2987685 -1.5451821 -5.9182587 -1.6083746 9.380102 -3.7039614 3.0369608 -6.2437787 4.6632423 8.828518 3.1101503 -1.6102903 -3.446641 -0.7797945 -3.234067 0.4724975 1.8977563 -3.4030266 0.32099855 -6.6168313 -6.148664 0.33894694 1.7009296 -2.0749006 4.081235 0.42998558 -2.909328 1.9628541 1.234844 5.245067 3.7522173 -1.7693932 -3.691297 -1.4828407 3.6679347 -6.31284 1.8710709 -6.4910736 -0.35669523 -5.399068 -4.9674582 5.209412 -7.239462 0.99113435 -0.7011571 0.99951434 -0.19736451 5.730801 4.428254 -1.7493169 1.2124238 9.788819 8.60814 -3.47404 5.1380033 5.724643 1.9485159 -1.5874653 -10.233289 -6.7153006 -6.3251586 7.3214493 5.3577065 -6.4456463 2.5225067 0.4353608 7.784471 1.2606969 0.8181623 1.6514645 7.888263 -2.4439652 1.1403917 -6.3690724 3.1766052 -0.2935812 0.96849513 3.7938025	6,8-dimethylisogenistein is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 2' and methyl group at positions 6 and 8. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 2'-hydroxyisoflavones.
91845673	-4.6928186 8.24292 4.951091 -1.0270104 0.9503728 -25.710295 3.2908406 -0.71751034 15.267639 6.188637 -0.11837003 -6.4354067 -11.174369 5.873306 5.945013 -3.218324 6.590181 -12.043472 -29.710714 14.079393 -7.2415104 -20.968931 -14.861174 -7.108636 -10.831355 2.7233598 4.6476097 7.840279 1.9573524 -9.117698 3.1457472 -2.8386154 4.4052095 11.748327 20.64858 1.6938367 -6.532922 13.184979 4.241075 0.9726503 -13.477572 6.246392 -1.747571 1.6900243 -4.766746 -0.06054926 -0.7490671 9.131568 -1.8631827 27.145714 9.897187 -3.8151553 13.258517 2.8874362 20.387846 -0.16561712 -4.491347 13.217556 -4.131247 -3.3351834 6.832622 -9.306682 2.7062416 6.683885 -9.010473 1.0912999 6.824828 4.848993 -0.9880476 -9.386859 1.9208243 6.175839 -14.9815 5.0256033 -0.41976815 -8.214337 -22.514336 13.552943 -0.75609887 2.9460714 -13.526595 -10.236771 -7.753907 4.2065315 7.636138 -3.8649096 11.689438 3.5787807 11.065071 -4.0021305 -2.2269523 0.2593909 0.1843182 6.65406 -2.8681893 -5.1456795 12.459586 3.3455873 -0.46842194 -4.8093433 12.631867 -0.84630346 -18.252758 -1.2476876 11.147831 4.295893 -2.6658485 1.6314206 2.5604696 7.715906 -10.279647 7.179822 3.6027124 -2.3845255 18.530785 -12.549933 -5.0006514 7.7994413 13.030799 10.665716 11.458987 3.8714585 -14.208607 -5.1946673 9.307697 -24.484613 21.702557 11.28536 -15.6307 11.655939 0.5168685 7.325466 -17.454874 21.98065 27.16474 4.917985 6.029623 -4.3062263 22.564718 17.800821 -9.411281 -0.45951325 4.353119 6.6232467 28.845879 -11.615763 -9.922158 21.586452 -16.411932 2.2286973 10.782259 5.0077395 -13.379449 6.1671734 0.8652122 6.4893 23.66201 12.967476 26.37296 -6.1198616 -24.79747 0.9802733 -12.26442 -1.7594886 7.8910584 -3.9789767 35.308453 10.864949 -15.087483 0.45407248 10.521081 14.630909 11.433041 -2.374449 -3.9808815 0.21367176 19.143015 18.132933 -4.740933 -3.099499 -12.919258 2.5513096 -13.140028 0.98570126 1.8355093 -4.098965 2.9629598 -10.119673 4.3056984 -1.0182393 9.966414 6.763448 3.9217231 7.773482 1.2320725 9.510913 2.8241413 2.0464635 3.1694903 2.908132 -0.45884246 -2.8872833 6.764842 17.16935 5.8413672 -1.5654275 -1.6013873 0.5575512 -0.42157987 9.703332 2.9427316 -3.2681937 -8.905583 -4.437826 -6.192312 11.613122 -4.0601277 -0.17612553 7.0028186 -7.1665664 -2.2045345 0.6950311 -2.7343926 12.6983385 -5.7206407 -11.545228 -12.418642 4.771574 4.594526 7.00527 -0.3837512 2.8886888 2.0749009 1.4594297 -2.772464 2.2800798 13.058891 -1.0934677 -17.87974 -8.193335 -3.5310333 -1.166009 -0.8604366 -3.9988155 10.69912 2.5830023 2.3024282 -9.108336 -3.9483774 -2.338202 4.944559 4.8487206 -7.56468 7.5925956 7.4612627 10.715636 0.7003164 -18.523006 -8.096585 4.2592764 -8.211239 -8.632861 2.7337298 -1.9070033 2.4380007 -4.9259777 9.217413 7.8468623 13.508066 -3.4537365 1.0806532 0.98254806 2.6527643 2.0713778 19.039288 18.12377 -2.595799 -8.606209 10.026898 9.040581 -0.59857273 -2.69969 3.8636975 0.4756086 12.802337 -11.8573475 -6.8833356 -4.441912 15.486067 4.4717255 8.478093 -8.904357 23.012444 -2.501587 5.532764 -20.646904 -3.609942 -4.278105 11.2322235 5.8180203	Beta-D-GlcpNAc-(1->4)-[beta-D-Manp-(1->6)]-beta-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.
97321	1.284205 9.569361 -2.9321916 0.6943199 2.5806148 -12.358908 -9.23444 4.211488 6.1519322 5.1416454 6.0883226 -8.144399 -4.745083 12.5559635 4.5005097 -2.5193806 3.0889568 -0.7942629 -15.709694 5.1652946 -5.808649 -5.289317 -13.936641 -2.496025 -5.875938 1.9983922 -3.3435872 4.931344 2.5860453 -5.9696503 4.2577915 -1.4246641 4.6798797 5.8017197 11.278038 -1.4086186 1.9111745 5.1306925 2.2294557 -6.5355916 -6.6991496 1.2568878 0.96879804 0.24176425 -5.4941077 -1.9319558 4.7509503 -0.40735087 -2.0311334 5.4329815 7.926437 -4.106815 5.7244415 4.8819666 4.6512117 -1.3221695 -2.8763914 -0.748385 -5.3788867 -2.6483824 2.4742174 -4.51888 1.4164941 5.696561 -4.857597 -1.7852509 2.2043562 4.3086767 -0.53446376 -1.3009924 1.2555887 -0.383682 -3.2622142 0.3908301 -0.17609659 1.9107964 -6.524377 5.7913985 3.8268943 2.619912 -3.015065 -5.6461067 2.658501 5.045944 -3.2423246 -1.0860337 7.049122 -0.3628782 4.1613364 -5.219245 -0.6174575 -4.3949504 1.4812336 -2.504601 -5.737651 -1.9212936 3.554552 -2.8522627 -1.3582269 -2.408933 2.8595538 0.1309238 -10.131697 -0.44612268 8.214005 1.8866513 4.58064 1.3267448 1.4080528 3.0339732 -4.1084 0.41683948 0.67944777 -3.7751436 13.132525 -4.9650803 -1.6568006 1.0240144 12.32238 7.5073395 6.811717 -0.23548663 -11.673956 -1.282185 8.540402 -8.832219 12.400206 4.8157997 -4.1049085 6.307146 -1.1416584 4.6191716 -8.615457 6.489717 16.296234 1.5315044 5.0881205 -1.7409978 8.054378 9.638064 4.6433983 -3.517262 7.089397 6.8383975 8.292101 0.162213 -3.0146315 11.492161 -12.115878 -1.4319067 7.5338135 -0.09336379 -10.711516 -0.16036607 -0.120152526 0.5107443 9.679222 5.446997 5.4199524 -5.335486 -4.8111706 -2.0884745 -8.699985 -2.7653215 3.9904394 -6.736658 16.797163 4.2877245 -4.800199 -3.2386532 1.3875571 -1.9441605 7.785398 -5.676878 1.0804809 -0.66077733 4.3234425 -0.56953955 2.1180258 4.848612 -3.5044851 -0.3486115 -3.1295033 -3.3818467 5.5325747 -1.6385484 0.2949615 -4.6516066 2.400316 -4.5388117 10.545543 -2.5796525 -2.9440458 1.6123017 -4.98214 3.039531 -1.0754018 -3.927934 1.5062414 -1.522994 3.392489 -2.8845382 2.7699375 8.384637 5.2577105 0.96644396 3.0741465 -6.00249 5.58769 3.8688068 1.7959948 2.5513034 -0.86037123 2.9601762 -0.4982935 6.964187 3.5140524 5.033383 -0.011309095 -5.154251 0.5989479 -15.212974 -4.0554442 1.0841204 -3.3869398 -5.7165713 -2.2076237 -6.3034625 1.9283446 -3.2687197 -0.8853243 3.0830114 2.083931 4.7562494 -0.67072177 0.29012474 4.0966353 1.9670057 -2.9178276 -2.6865175 2.3568296 -9.645815 -8.580148 0.42977965 3.308366 -1.3622223 4.7988 -3.4104831 -4.317797 -4.464682 8.462635 4.153554 4.154727 4.459227 2.37356 6.3163185 1.8669449 -10.942169 -5.736803 -3.649264 -4.5473948 -1.9372221 -1.0211508 3.569292 -3.011102 -3.9193463 0.389556 1.7726575 3.6745682 2.7676797 1.0633724 1.7493441 3.925424 1.8467946 13.963813 1.818189 5.882105 0.17391454 -2.9375458 3.695516 -0.025437802 -5.395738 -0.49292618 2.6333678 3.5819979 -7.813442 -6.3589153 -6.4736967 3.2839603 -1.9718189 3.3076432 -0.9862237 10.089907 -3.9051898 2.4366882 -7.6677194 -0.17851079 -2.1054769 1.4706655 0.9366521	7-deaza-cAMP is a nucleoside 3',5'-cyclic phosphate that is cAMP in which the nitrogen atom at position 7 on the purine fragment is replaced by a methine (C-H) group. It is a N-glycosylpyrrolopyrimidine, a ribonucleotide and a nucleoside 3',5'-cyclic phosphate. It derives from a tubercidin.
9260	-1.4494259 2.016555 -0.41641197 -1.121034 1.1585412 -2.4688103 -4.2867966 1.5196775 -0.6510185 2.2917469 1.1607575 -1.5461925 0.95224375 1.4941726 1.8397268 0.032441184 -0.8607775 0.78874433 -2.8694103 1.0415307 -2.1693566 0.38967484 -0.577843 -1.2028195 -0.92423254 -0.005970577 -1.533579 2.0534353 -0.5588979 -2.2752738 0.4001375 0.27463603 1.3414179 0.5780318 -0.04825607 0.41080695 2.6041174 0.7475805 0.76636785 -0.6294993 -1.4693532 0.40166882 1.3147272 -0.14939988 -1.7569053 -1.5016676 1.9547162 -1.7363924 -0.39856285 0.37764582 1.888065 -0.11341858 2.3435488 0.25975358 -1.160765 0.031031936 -0.9274668 -0.9245214 -2.1144567 -0.16672844 0.057067983 -1.3357656 1.0146555 1.1876519 -0.726574 -0.35432345 -0.77422345 -0.5023463 -0.20885986 0.9631134 -1.3857409 1.4399631 -1.2028235 -0.24010223 -1.0276077 1.6596434 -1.7704314 1.2585733 0.9225111 1.7091458 1.541923 0.38045895 2.0410125 -0.1405009 -1.7338136 -0.23216483 2.0852604 -1.6474489 2.0863152 -0.61240286 -1.7066035 -2.7095041 -0.020583048 -0.30541968 -0.048205853 -0.03399194 -1.6247923 1.2982756 -1.6872623 -1.6103828 -1.6998569 -0.18795636 -0.9962609 -2.1662152 0.52401245 0.3135962 -0.025035128 -1.1552266 -0.13906491 0.51408315 -0.5058564 -2.3179157 -1.4303806 -2.3717632 2.325635 -1.3789564 1.6747879 2.1935656 1.5954148 1.3701342 0.6207042 -1.3279184 -2.5457368 0.09250784 2.9845319 -1.3269851 2.9385772 1.6846955 1.7220627 0.07795793 0.8760592 1.236925 -2.413198 0.27360365 2.8591313 0.8691258 -0.59490186 -2.9916408 0.97076344 1.5146031 0.9119728 1.1092374 0.7374644 1.3752577 2.2991507 -3.8672948 0.019699479 0.29699647 -3.7512784 0.8318854 3.3388262 -1.5037124 -4.1072745 0.00897418 -0.06886602 -1.140012 1.0230021 -0.30920574 1.324548 -2.7237716 1.0918363 0.18325678 -2.1651745 -0.7357806 0.1995138 -2.110975 4.080966 0.2819593 0.055019144 -1.005992 -0.56970763 -2.6210532 2.8919191 -0.7542519 1.4746305 -2.2605774 0.14580527 -1.5119028 -1.0302999 -0.394763 1.472993 -0.47699928 -0.94552094 -0.9363732 3.6330419 0.033255808 -1.9764235 0.78477186 -1.9148144 -0.63958967 5.3904448 -0.38830143 -1.2072179 -1.2884169 -1.1319634 -1.4047458 -0.25087628 -1.0655688 -0.16656539 -1.4190197 1.9905438 -3.0485644 1.0518824 1.258649 -0.709939 2.2008238 0.510746 0.15567452 3.4338617 2.072128 0.48049036 2.6873186 2.210663 3.1789143 1.1587948 1.1647712 -0.51464915 1.1829634 -1.0762894 -0.5496279 1.6369206 -5.671976 -2.5568807 -1.1752117 -1.5731095 0.7609938 2.0047145 -1.6280047 1.525324 -1.8144552 -1.535229 2.449818 1.2074165 -0.6931224 0.122231856 2.1637957 -1.001571 0.34661388 0.9631662 0.20135161 -0.16203943 -2.112561 -2.3497381 0.42151758 0.86462915 -0.4755838 2.1260245 0.12699725 -2.0156603 -0.8444201 1.0036305 1.1428423 2.1715949 -1.183416 -1.3479898 0.88863 1.1571982 -2.7086248 -1.0051583 -1.1990665 -1.4010181 0.5913224 -0.9249574 2.2099962 -1.762986 -1.2528133 -2.3259745 -0.062183667 0.69638133 2.1813154 -0.15134552 0.06394291 1.8163062 2.6297588 4.671647 -2.2946777 1.676497 0.8723928 -1.4512662 0.30024 -0.42042238 -2.0832856 -0.52208954 1.9758986 1.1391869 -1.7293727 1.5396096 -1.7094837 -0.53547096 -1.4730064 2.638194 1.748591 0.6279458 -0.90679145 0.3843635 -0.6188881 0.3100583 0.42489323 0.6063371 0.34978944	Pyrimidine is the parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions. It has a role as a Daphnia magna metabolite. It is a member of pyrimidines and a diazine.
23396613	-1.382428 1.5037851 -0.6216186 -4.0992346 0.34435827 -5.712873 -3.9649277 2.9561698 -1.1781597 0.48719752 5.9008226 -7.649376 2.5090563 9.5073185 6.1314116 -0.18865389 2.982607 -1.2727754 -8.565062 3.6514995 -3.2218513 -4.812401 1.689508 -5.762308 1.2815832 0.63762176 -0.44024554 6.407288 -4.013786 -3.0632677 0.20693529 -0.46599472 3.0194473 4.606701 -2.1390429 3.612904 0.49545932 2.2897995 -0.0965257 -1.8500297 -2.2961597 1.8545852 0.74883115 -7.288884 1.9174834 -2.8161736 6.7974105 -3.3976831 3.1667552 6.6836085 5.1202903 -1.4649968 2.5775113 2.5973334 -0.6489928 1.5507423 -5.2592764 -2.9900355 -2.8340733 -0.40600988 -3.0771167 -1.8449836 -1.7299249 0.8037654 0.14677238 -1.9502375 0.33973348 0.043177128 -1.629235 3.2396924 4.03647 1.2909977 -1.336689 0.44853222 -3.914619 -2.8329148 -5.1712875 7.1222863 6.975486 5.6842136 3.4073 -2.1387134 0.11918646 -0.8948081 0.26191884 -0.5620913 0.11648719 -2.2126322 8.565489 -2.8122015 -2.7906961 -5.4587274 -0.8486264 -0.12734893 2.736947 0.9654388 2.686719 1.8014423 -5.2915306 1.3401821 -0.8169529 -6.7427273 -5.5266743 -0.12816538 2.6679795 1.1155468 -0.2817617 -5.67776 1.8869524 0.016896993 -2.575017 -2.0689287 -1.6862179 -1.0669479 4.2940035 -3.337242 2.368388 -1.4318588 0.7359656 5.1388226 2.9710064 -0.8896 -2.738172 -2.7596447 6.851027 -6.3626313 4.5905366 4.243683 -1.5246758 0.17058192 2.7397027 0.48332474 -6.421676 -2.2091434 6.97873 4.8832536 -1.5170445 -1.9871634 3.199949 5.973318 -4.2808776 -0.73972505 -3.4366932 1.7875907 8.787793 -7.747626 -1.1808919 -0.8239472 -5.0518374 2.1335714 6.725973 -3.0498896 -12.126699 1.6166959 -1.2022204 1.9952066 4.3232355 0.87643486 0.34421578 -7.038883 -1.359014 -0.9489063 -2.3429055 -2.0851285 6.246239 -2.373608 6.7079234 3.9489827 -1.2519948 -4.002249 -0.05467926 0.12477153 5.3060865 -1.5350791 2.233246 -3.4247036 2.6880383 1.6608148 -3.0307148 2.6272454 3.7255473 1.1598964 -6.170512 -2.4616652 3.1250768 -1.2953781 -5.810206 3.10259 -1.6885979 2.7699673 4.7110467 -1.3895876 -0.34542122 0.047679238 -5.195853 -3.0051343 1.2043545 -2.2111125 -1.3182107 -1.9939889 1.8018489 -5.9396367 2.168684 1.0404614 -3.3514075 -0.6168909 -1.8977385 -1.9171735 3.7943034 3.0246832 -1.3507328 5.9899898 0.252556 1.0171189 3.635556 0.6650928 -1.2649755 4.62453 0.0070930123 -3.0988307 2.2137547 -7.4928412 -7.089668 -2.293089 -5.493609 -1.2416686 6.448413 -3.0892835 0.342717 -4.93044 3.3983495 10.004771 2.7533214 -4.431233 -2.8561287 0.46029386 -2.1318371 1.5077064 2.1522791 -1.3447893 0.81411004 -2.4936473 -2.2510512 0.68228406 -0.40780562 -2.0223224 2.8349721 -0.28190637 -3.0027995 1.0638127 -0.84835 6.232533 3.6775699 -0.13697527 -4.3213167 -0.7141017 1.4786792 -2.6969614 0.97745574 -5.522637 -0.19101025 -3.173952 -4.9539185 3.6955109 -7.9059944 0.5117397 -1.2382755 0.6640366 -0.9119358 4.57209 1.9961395 -3.3043199 -0.28529623 8.479857 8.119356 -4.7526255 3.7054112 5.689035 2.2383776 -0.79164875 -6.131575 -6.419722 -4.8350353 5.437795 5.290861 -3.8505363 3.325014 -0.45557535 5.4179873 0.75473434 0.9886825 1.3807601 5.8188243 -2.196882 0.7486368 -5.3069944 1.2812774 -0.92796624 0.21452942 2.9694076	Diorcinol is an aromatic ether that is diphenyl ether in which both phenyl groups are substituted at position 3 by a hydroxy group and at position 5 by a methyl group. It has a role as a metabolite. It is an aromatic ether and a member of phenols.
53356761	4.3499165 27.505281 8.780331 -15.036486 5.302791 -44.12432 -1.0083648 13.057224 6.367491 10.757274 12.1184225 -28.79647 -12.831959 8.823238 2.2917278 -7.6521916 2.8141952 -0.5074632 -55.852753 17.696762 -25.588297 -31.343939 -14.779967 -33.430416 -22.60535 22.638767 5.798666 24.545559 -9.400991 -20.284054 4.4309645 -10.1069145 2.0540388 26.443295 40.446 12.766713 -14.367886 40.794437 -5.810267 15.223126 -24.267904 -13.806771 -8.551825 -6.653266 -28.67581 2.0613775 -4.8666005 15.794651 -4.511692 40.862354 28.926357 4.8884478 24.072603 12.4693 35.244522 -14.567496 0.5508829 11.926951 -7.5418057 -11.227191 3.7726367 -35.619022 10.841571 37.03801 2.1225827 1.4632316 4.7830825 3.4878206 2.0407329 -13.07655 1.0994897 5.6302333 -25.616348 20.39603 -3.5911565 -3.857397 -25.99253 26.807755 2.0982113 7.9367 -25.987282 -17.7646 -4.541982 17.55901 8.674085 -6.3935432 25.553207 11.951824 36.655174 -15.283798 3.0355673 5.6574984 10.745025 0.7116041 0.9566615 -2.6288054 18.432657 2.7310534 11.815508 11.590201 27.05476 12.970624 -30.761621 -5.5619416 -2.0584717 9.495251 1.2946246 11.58505 10.4023905 24.650633 -22.853592 14.220148 -11.270528 -4.3451967 25.189476 -15.878796 -10.097811 15.045905 28.99231 29.202719 36.500206 12.709063 -39.597683 -4.952807 13.978452 -51.988396 37.29821 37.020596 -16.971401 24.949623 24.540846 -3.999921 -25.206486 28.493473 47.92266 -2.7286005 18.577198 -1.1532427 48.649628 14.742175 -22.522978 1.5108443 6.198712 15.394042 54.42208 -39.407394 -19.542097 43.51641 -33.613537 6.800191 23.700825 5.605885 -31.808708 11.082672 -10.582575 17.354727 40.698498 35.805466 54.13791 -9.62396 -41.548817 7.2636695 -26.778503 -15.217369 22.154097 -1.8535886 55.077618 23.949371 -23.019915 12.887003 19.723179 37.793964 9.543926 -3.7702396 -9.452535 0.5792126 46.885124 28.624954 -27.682644 -28.644653 -13.680916 3.9092066 -24.757193 4.057053 18.526516 3.0712223 6.266752 -11.89805 16.509129 15.677534 14.9642315 35.509007 -0.55319375 2.588568 0.6543034 15.833726 4.6139035 15.029157 6.8135114 2.338809 -13.126725 -3.3730035 17.84361 23.356976 15.605782 -13.093174 -2.5733447 2.9585652 5.6591873 15.855361 1.1356652 -4.7036123 -1.435942 -16.767342 -8.8053055 11.661062 -19.580534 2.4195247 28.662884 -17.872179 -12.402953 3.4260783 -8.029704 21.88556 -40.311226 -13.39494 -24.460398 3.819176 -7.1900053 20.593487 2.1920638 9.603661 -10.454409 -2.6898842 -1.1614757 -2.0465345 38.879925 -0.456828 -24.40716 -5.4672437 -7.1291475 -9.3442745 5.3094254 -7.6649694 25.884346 9.695169 1.4757948 -16.963915 -9.348838 10.801043 17.305082 2.908558 -9.212604 17.653685 11.82438 8.475913 8.992965 -36.826157 -21.748602 2.5367842 -5.690796 -17.3848 1.6944971 -9.343905 16.52579 -3.7316887 13.736109 -8.13759 27.982994 -11.045482 -7.1800942 -4.866707 0.7032908 -1.4236121 27.639978 43.901825 -12.31615 -24.639019 23.132874 0.519262 -2.8695858 -10.790189 -6.8935647 -4.3295956 33.687458 -5.8406897 -4.6289406 -8.633764 26.659872 13.914901 19.979088 -6.449108 37.511242 -7.8701134 9.252565 -35.52081 3.2035882 -4.297246 22.34219 16.396364	Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/2,3-OH-24:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(t20:0/2,3-OH-24:0).
71627232	10.396923 23.964502 7.573899 -11.908594 5.9542165 -26.039719 -8.258902 16.787672 -1.98135 18.048855 25.043858 -17.561277 1.1718744 7.7640452 6.5402794 -13.494402 7.3940907 4.5964394 -37.402634 12.182231 -21.71641 -18.135258 -17.16959 -22.782675 -19.886112 12.684385 5.003221 24.264305 -11.531757 -18.604298 -0.72218 -6.824665 -0.32836783 18.09205 27.539059 12.878036 2.4568043 26.436733 -0.8719003 9.608092 -12.449363 -8.581868 -5.012186 -9.071533 -23.242071 2.926477 7.409797 1.2259756 -6.065198 10.560598 28.250532 2.944576 19.00102 14.5589695 20.555393 -10.630944 1.8949133 -1.9026959 -8.7467575 -14.565101 5.6543837 -18.90356 7.5945005 21.680841 1.2429426 -0.32615194 8.385771 1.0702474 8.529515 -5.2554827 2.8069592 4.902621 -21.222359 8.977008 -2.5922399 4.494888 -19.27961 12.774698 8.749158 6.6659336 -11.333505 -10.089059 0.3608067 14.7139 4.223463 -2.1749585 12.158004 8.26922 23.47173 -14.78934 -1.915125 3.0006151 12.715019 0.29855093 -9.226153 -0.5954821 14.4522085 -0.6488468 7.921007 8.067442 12.984292 10.196161 -14.07549 -1.3217547 -9.721771 1.7164681 1.3920692 -1.3337382 11.89157 27.140165 -21.569773 -2.0807009 -19.605988 -5.7377553 14.708014 1.9182041 -7.8604174 4.853313 18.737574 19.430494 29.743126 -2.2167654 -23.241283 0.20894931 18.302757 -36.999836 34.041893 25.287777 -4.212077 27.800491 20.521816 -7.1888146 -19.4997 19.616386 29.421139 -1.3429143 11.94952 0.18980336 34.01734 16.869555 -3.5304174 -5.7823415 6.385701 19.555336 32.863647 -33.031353 -7.380853 33.64174 -27.919294 1.7048166 14.485699 0.020600572 -28.901583 3.1788595 -8.357702 6.372757 17.760817 26.82254 32.6895 -12.093453 -20.594482 6.921363 -21.934603 -14.865575 16.825628 -10.130405 27.013193 19.716621 -20.491535 3.922316 7.7771573 17.414999 9.740649 -4.687786 1.1321473 -5.773203 31.849983 11.517174 -5.4922514 -11.032782 1.9422194 2.1389623 -9.592569 -3.350663 17.022774 2.4260786 -5.635116 -3.848717 7.236025 5.8617964 14.920398 21.151215 1.5679181 -3.8758655 -6.0497108 8.100146 5.9258275 0.5040266 1.8781902 0.63997686 -10.3684435 -9.72259 12.83793 17.189802 5.358658 -1.4995695 3.3463695 -6.1208987 14.593768 10.881053 -1.3972945 4.4454184 6.1458936 -4.3936043 1.4792788 7.760891 -4.5887675 2.458357 17.857613 -3.6106677 -5.3950496 -1.2004083 -13.5108385 9.537621 -29.387812 -6.8592744 -9.608892 -2.1844695 -3.4984553 2.913384 1.2674402 13.917426 -7.106949 -10.861759 3.708042 2.3332827 26.480843 -6.523448 -6.937339 -7.5783906 5.5009384 -2.1588986 0.65281034 -9.174144 12.478265 3.240079 2.7505276 -6.2536454 -6.3549175 8.788008 19.890993 8.067524 4.917688 1.3636769 0.78462034 4.0365524 11.667517 -21.62422 -12.247867 -9.218924 2.2938101 -11.620038 -5.5186486 -6.8700995 9.460871 -3.1888914 9.341833 -0.47184616 16.55366 -8.106018 -4.99065 3.9983377 14.164829 1.210271 19.581217 15.124177 -1.7322617 -12.50462 7.5141187 -0.75624704 -2.6155753 -3.2897618 -11.882023 1.2091941 19.355003 -2.029543 0.6914976 -10.763822 12.869537 1.5496869 20.435211 2.557435 17.871143 -6.376557 7.9299974 -17.648603 -0.03796847 9.715586 6.802873 9.358154	(11Z,14Z,17Z)-icosatrienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z)-icosatrienoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z)-icosatrienoyl-CoA.
46931113	1.9407197 3.5067694 3.757632 -4.64924 -0.2554838 -6.989219 -0.18726735 4.1847844 -0.658879 2.6737895 6.382929 -4.8984265 -1.6226867 -1.3724278 -2.116028 -3.8264403 -4.5802364 0.68002 -3.486267 1.3409339 -8.4328375 -4.936866 -6.0782185 -4.4379826 -2.7354774 3.9304187 1.1071154 2.38294 -1.8632983 -3.3173146 -1.3343456 -5.2547193 -0.81106865 2.7043684 5.0572248 2.249655 -0.33847004 3.7755415 -0.071943104 3.8839622 -4.113655 -5.412939 -1.6273834 -1.8895444 -4.3392076 2.8204 1.824671 0.94024885 -3.751257 2.1947072 8.133298 -1.2376482 3.8302765 2.2568054 4.653465 -2.5327241 2.368295 -1.274328 -3.9785335 -0.5353835 1.221293 -3.0254765 2.233848 3.1342468 -0.10510206 2.8647444 1.9229262 -1.1192174 2.8701954 -1.2005597 0.34442186 3.3981848 -4.1499715 -0.21508923 -3.521788 0.5996728 -4.298173 0.8853383 -0.12354013 3.591189 -3.211138 -4.1285963 -0.8956396 0.19156575 1.0433431 -2.9238682 4.999355 5.451222 2.35577 3.113006 -0.6471877 1.1774161 -0.2840191 -1.2959387 -4.788932 2.024232 2.7804635 -0.4437617 0.29656422 0.13297965 3.888609 2.7531822 -3.3372836 -2.9909806 -3.5100756 -2.0261135 0.1630652 -1.9459648 1.7914832 3.7295501 -4.1723595 -3.2031307 -2.257861 1.9237559 5.5820885 0.6456995 0.41291523 -2.240316 4.68866 1.3269213 6.9809623 -0.5159793 -7.9154124 -0.8088498 0.22679268 -5.760659 6.166813 7.3391457 0.14758375 0.69437325 4.9639463 0.25255102 -3.610806 2.3821409 3.0404227 0.347886 3.7846208 -0.75017697 8.032745 -1.2679374 -0.7056943 -0.80003136 1.9362757 5.8160806 5.865973 -4.9686346 2.1285243 5.912376 -2.0525367 1.494204 1.501597 3.2501101 -6.5529404 -2.706402 1.820266 1.7024612 5.4792047 4.245307 3.7133384 0.83708686 -3.9907274 2.5897508 -2.3618567 -4.4249215 1.8745188 -5.8160486 4.2522025 0.99305606 -6.373906 3.530707 2.1263916 5.0876884 0.3965321 -2.4195516 0.21312985 -2.9617648 7.186752 2.9993622 0.49970615 -7.554888 2.572843 1.7659636 -2.707852 -0.4335499 0.68813556 -0.68092006 -1.0324723 0.55440223 4.2127004 3.6338353 3.3684146 9.244459 -0.75167185 -0.8934591 -6.093601 1.274964 1.0626293 1.4732772 -0.18033485 0.13021827 -6.640222 -0.21688432 3.2803526 4.5355105 1.5845083 -0.054646738 1.7068542 1.5618088 3.4259515 4.8959956 -1.7518175 -1.3730047 -1.7487395 -1.3331096 -1.4817594 -0.24870205 -2.4557483 0.7052408 5.523032 0.72672284 -0.5178416 1.1077067 -1.8283229 2.5618665 -6.198999 -2.9605584 -1.6505485 -0.55261797 -4.307496 3.063482 -1.4962094 4.3984194 -2.6672654 -1.2659236 3.9114757 -2.2932818 5.946898 -2.0734694 0.33837387 1.5731977 3.3963134 1.003093 -0.61421955 -3.130756 4.3803287 -1.6864636 -3.0429788 2.2421014 -2.773592 1.9169059 3.5678298 1.0063093 0.78805804 2.5872805 0.001083523 0.5952342 2.052517 -6.591556 2.2148638 0.51609397 1.9283243 -0.96578246 2.8983946 -1.2731581 3.8565178 0.905846 1.1815414 0.1066073 5.516441 -1.4848346 -1.4906042 1.9656653 3.5031116 0.3744704 6.9318295 1.3845627 2.585098 -3.3407798 -1.7277728 -0.64919585 0.79056555 -2.819018 -5.3674774 -1.2416584 5.6898036 -1.3996778 -0.796739 -0.9950808 2.1066256 -0.21019423 7.1897316 2.0884986 2.489732 -4.355653 -0.029387265 -4.808959 -2.3160853 1.4183536 4.289316 2.642074	Erythro-5-phosphonatoooxy-L-lysinium(1-) is conjugate base of erythro-5-phosphonooxy-L-lysine in which the carboxy and phospho groups are anionic and both primary amino groups are cationic; major species at pH 7.3. It is a conjugate base of an erythro-5-phosphonooxy-L-lysine.
91828251	-20.90731 49.236656 24.364021 -13.215657 -8.860413 -126.68954 12.891766 -2.6737041 67.314964 30.57209 8.784499 -30.602274 -55.407524 27.02168 27.76971 -12.986131 36.117043 -54.721912 -146.26247 76.01908 -40.21327 -107.07181 -76.03439 -37.033623 -49.239033 15.774201 28.090317 46.34034 6.89195 -46.87388 20.282549 -26.623606 12.615445 61.520035 100.88062 10.278007 -35.078197 70.073044 9.788445 4.329387 -67.65427 34.928772 -1.3833888 2.0115855 -25.07591 -1.7966304 -7.409674 50.596024 -19.491364 130.06497 55.43925 -19.402554 64.76 22.127298 92.104355 4.9720645 -16.595873 75.273415 -23.517643 -19.751389 38.213493 -50.510143 15.011965 50.054253 -46.667778 -0.8448663 42.795677 21.249908 0.2691966 -41.577168 4.6981435 31.087029 -78.75514 21.186691 -4.3505945 -37.626507 -107.68059 68.0471 3.4526706 22.447672 -70.77083 -50.692966 -34.56852 24.259756 44.28675 -27.451046 54.19579 22.155985 62.12603 -14.276435 -6.8420835 -1.3580195 -2.794551 34.104782 -15.383115 -12.537593 56.06416 12.230751 -10.842986 -25.994242 68.037994 -8.618342 -91.136345 -14.408629 52.245785 18.144884 -23.203535 9.459335 7.2455487 45.24789 -48.8164 30.357847 12.157402 -9.761261 96.13064 -60.56545 -30.072748 41.651917 66.32973 53.90473 50.213074 25.937819 -72.81493 -23.568457 53.94128 -117.969055 104.1813 64.64185 -75.08396 54.72002 2.9810705 39.03531 -98.68878 111.541214 137.09824 18.593891 22.696728 -20.136612 121.877785 85.97836 -50.284813 -6.861832 18.61678 38.223537 139.79012 -70.79823 -47.188 107.79985 -74.44155 10.559721 39.872868 33.54642 -70.98708 29.464365 13.379598 32.35536 121.03598 71.80862 129.22134 -29.88444 -121.47626 -3.5011976 -63.137623 -5.889716 32.545113 -20.920315 175.29468 48.50932 -80.700714 4.7972445 48.494057 70.81896 59.653507 -16.669886 -26.020042 1.7111005 107.32343 99.31832 -28.616642 -22.238462 -62.800194 7.618858 -68.35433 15.200522 12.174436 -12.898464 9.848618 -40.90157 32.209644 0.13345602 50.81149 38.122787 22.726177 33.056877 9.894903 47.181488 26.389196 10.11207 19.35958 13.533196 -0.40148145 -4.6513653 37.101574 86.928375 35.577744 -8.844518 -1.4142203 -1.3678712 0.2620742 49.02506 21.30399 -17.883022 -44.036747 -20.989609 -22.381475 54.934326 -22.76297 -6.2576475 38.998863 -29.132824 -8.512158 7.587941 -14.349441 68.18539 -43.226166 -53.651485 -60.38866 36.84964 14.625452 45.6919 0.9737857 19.953522 8.48258 1.3710148 -2.7381256 5.9723735 60.87932 -2.32177 -96.99827 -50.29803 -8.916275 -0.023727566 -1.4621661 -21.584366 54.66923 6.7339544 5.185077 -41.26237 -24.779266 -8.448595 33.091328 23.004642 -36.67961 38.69696 32.554596 44.750965 7.697917 -87.417076 -34.890427 22.562408 -39.704334 -47.94272 15.341513 -9.913974 13.965151 -24.970764 45.17135 39.517887 73.28909 -27.218348 10.912499 6.690006 2.5532968 11.690925 99.282394 87.91318 -18.373415 -43.09663 42.533318 41.899742 -5.882063 -5.988705 19.94389 6.94205 65.95052 -57.058964 -38.36848 -14.913683 77.822426 15.89303 49.638058 -52.459793 119.79234 -20.143353 21.10879 -111.77304 -22.715889 -25.33862 60.211784 32.66675	Beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)]-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a pentasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl(1->6) linear tetrasaccharide chain [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->3)]. It is an amino oligosaccharide and a glucosamine oligosaccharide.
56927878	6.206448 8.839507 -1.2748276 -2.2216418 2.0643334 -4.570717 -12.146565 -1.7855675 -6.3986306 3.1281774 7.436022 -3.5979698 2.1252475 10.974182 5.177328 2.2521474 6.363831 2.7338865 -3.1668856 6.600789 -3.4620612 1.7138212 -4.944518 -8.260598 0.119647615 0.3915609 -2.6807513 10.817986 -3.5376394 -3.6399038 0.22529933 0.05744957 1.7089928 5.2498975 2.5344825 -0.8267859 1.3590822 4.2623024 -1.7154156 -4.6616526 -3.6897397 -1.0619121 7.9102426 -0.44389993 2.0973103 -4.5518126 8.275373 -6.9913435 0.3240443 -0.3861233 6.4266696 -3.6825001 5.085893 0.15533903 -2.3049276 1.7316778 -2.537797 -0.9236524 -4.2867765 1.1841406 -1.6618304 -1.6409197 -4.8826423 8.893022 0.53906024 -0.18415666 -5.0574794 -2.1143062 -3.1174471 1.6620299 -1.5293312 2.6721013 -1.4761536 -1.5527062 0.8375773 -3.0026414 -6.01816 8.276033 8.662504 5.8977036 3.240495 -0.26492137 0.5227359 4.753443 -2.7611618 -5.1919994 0.7072482 -5.9404216 11.763288 -2.9542887 0.62884486 -6.1614084 -2.297737 1.8779696 -1.6887352 3.5819829 -4.156977 0.4439525 -4.9687953 0.5263921 -0.94392496 -7.6915693 -6.0844035 -1.4559447 3.4944112 5.168829 -2.2936692 -6.0945306 -0.19395652 5.9880023 -3.5005085 -4.4499016 -3.1800323 -1.796975 7.909547 -5.8987284 0.14532772 1.8361665 3.8725724 6.47323 2.6100893 -0.13442755 -2.8626668 0.36370972 12.050478 -11.254418 9.137494 3.2026117 1.9931867 4.13423 2.4928274 -0.53703386 -9.200092 2.1769946 5.610906 4.8379383 0.19135116 -2.4717543 -1.7656385 5.3173566 -4.918898 2.9471164 3.6002455 2.1546676 6.4643016 -3.1466584 -2.138176 2.8512232 -6.0945106 4.881972 3.547423 -4.8401856 -9.206711 0.33036676 -1.7474513 -2.8883793 -0.42933962 -0.6502098 2.5296123 -6.6066227 -0.6415293 1.2724841 -7.4335756 -3.4164941 0.70319176 -2.1011794 8.444904 6.2997427 -0.60567117 -2.432666 -3.3873048 0.6768083 4.0988126 -0.20131603 1.9924809 -2.5817807 1.8470147 2.646971 -8.301642 2.0168788 4.3664174 2.6372457 -5.986818 -5.0678234 5.183253 -1.3894942 -7.9119306 2.9642115 -2.1206005 2.1743422 9.942145 0.04412482 0.73483205 -2.8264089 -5.9199853 -2.4890747 2.813928 -2.3661985 1.811529 1.0283068 7.618816 -9.144351 3.969013 1.1101315 2.9556637 3.1661925 -0.8454157 -1.2138062 2.7366672 4.363588 -3.4772227 5.747065 3.5305862 1.169766 6.3885612 2.8416383 -0.9175236 -0.7525008 -3.5248084 -2.7120693 8.996725 -10.396774 -4.062705 -6.481903 -6.7397614 -3.8575904 5.5092444 -5.926793 4.129524 -1.6960757 5.5452247 7.22762 6.27058 -1.8404557 0.6999337 2.8932118 -4.2696176 3.2621784 -1.1328164 -0.4269867 2.1928303 -8.490156 -3.1304677 0.49436128 -7.316109 -2.578401 5.5429544 2.5155847 -5.528361 1.7363257 1.6949369 9.09746 7.4192734 -2.2333643 -2.5709386 0.12040144 5.9904604 -6.5794907 0.7489598 -7.359664 -2.3664446 0.49044815 -9.177815 -1.0303296 -9.248104 -2.9706063 -1.8224797 -0.6521952 6.3679194 7.5995812 2.4230306 -5.748125 0.61810166 13.710854 11.7219515 -9.900072 1.9447143 5.311638 -5.4123282 -5.9981613 -12.003167 -9.122666 -9.6236 7.1381626 3.7902517 -3.6294017 5.083725 -2.2098238 5.358015 0.88860637 2.6998286 4.2527056 9.502712 -2.2200062 2.972845 -5.2839355 1.7123008 -1.4452225 0.64694047 1.4043347	Methiothepin(2+) is a doubly-charged organic cation arising from protonation of the two tertiary amino functions of methiothepin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a methiothepin.
5283444	2.5198548 5.608555 2.9179113 -7.925229 1.5137265 -3.709752 -3.9753711 4.829705 -7.6811113 6.4595056 8.273541 -7.189179 3.1444788 -2.6289883 -0.014232442 -5.0912266 1.6655097 5.4604855 -10.118422 0.8708962 -4.314304 -4.084 -0.5101499 -13.266557 -3.2487013 7.9928017 2.775384 9.819102 -6.0885844 -7.067364 0.3531322 -5.8998117 -1.9946798 6.143864 9.662564 7.0582848 -3.2112074 13.536295 -1.7773392 7.697823 -1.126411 -10.156652 -0.8808978 -1.7591833 -10.056643 2.0774617 -1.4158287 3.0943027 -1.9060777 6.4883037 7.0498405 4.8404956 7.1335874 5.7676444 3.639942 -7.344337 1.2370946 -0.09288713 1.273351 -4.5542417 -0.9394352 -9.277478 1.3486913 11.831285 5.176877 0.33097225 0.5939782 -1.3822479 3.452918 -5.206075 1.4100522 -1.8481096 -4.9904914 4.540612 -1.9047518 1.1946052 -1.5514619 6.984871 2.8674822 1.1711093 -6.457336 -1.6687998 0.53729784 8.584469 2.6557286 -0.16795182 0.93196815 1.758412 12.1686325 -7.401965 2.2768326 5.923502 7.3161845 -0.88032305 -0.17219582 -1.7408342 0.83115494 0.23510747 3.8496451 6.5505266 4.536483 4.459084 -5.652666 -0.3962019 -7.8697443 5.7434955 0.99275947 1.5348115 4.5689273 9.272412 -6.3372188 3.8942828 -9.925995 -3.26728 0.6860502 -0.28259474 -4.2564015 5.80471 4.9085264 10.703696 12.979895 2.4386284 -2.662535 0.14011209 5.911927 -16.597038 8.22709 11.543708 -1.6307491 9.558968 11.840859 -7.8158007 -4.4395094 4.398747 7.6593957 -3.611105 3.5661168 1.3401427 14.41087 2.331078 -5.5865927 1.1097457 2.1239698 5.7954683 10.065149 -15.979241 -5.154958 11.123109 -9.556402 1.068056 2.058167 -1.4082642 -7.4294133 3.651592 -4.867369 2.7045121 4.9508057 9.840421 15.756186 -2.7212071 -11.895235 3.1534915 -4.9516916 -7.060847 9.604488 0.5617097 4.6348095 10.317983 -5.5929723 6.891758 2.4839394 8.007734 -0.9282309 2.1924133 -1.7249877 0.13293108 13.230535 5.1820006 -11.738251 -10.975897 1.5235287 1.5116556 -4.774074 1.8534873 7.92481 4.437568 -2.187415 -0.35337508 4.375061 7.9340987 2.409088 12.881352 -1.9622837 -0.41583085 0.28395203 3.7274113 3.4952338 6.28499 5.7758813 2.0626605 -4.5690093 -0.75869644 3.9561691 3.6314812 1.3942404 -7.3478465 0.8253436 -1.1776776 1.1961577 0.14326127 -4.2405887 1.2820818 6.3192225 -10.2912655 2.3727922 -2.4267168 -5.1967463 -3.8524907 7.6092877 -4.12173 -3.3631222 9.151941 -6.301019 5.283345 -17.498032 3.5696967 -6.1559405 0.68061817 -5.37191 5.7136903 1.2828138 1.3589602 -4.866803 -5.537969 1.4315548 0.845754 10.948579 -0.8802032 -5.1798415 -1.4095566 -1.0630044 -2.22738 2.9313858 -2.497432 2.4414918 4.139848 1.4223943 -2.1184056 -4.6001644 10.497743 8.955164 -0.33593762 -0.5589231 2.1367228 2.13633 -5.055353 9.00875 -6.273289 -7.918852 -5.9147725 2.6838448 -6.942227 -3.1372712 -3.9508364 4.915444 0.7960445 4.5483737 -4.402851 9.482145 -3.445169 -5.618648 -2.8925178 1.7354069 2.9150047 0.6824197 11.221253 -3.17508 -2.058729 7.4282603 -4.7340665 -6.862987 2.4351978 -3.264382 -1.2449492 9.589076 5.2423205 1.4952023 -2.2247777 7.639778 6.735276 8.005657 1.775655 5.6128674 0.32953095 4.205733 -5.863242 5.596853 1.1384224 3.5682802 4.312557	N-(11Z,14Z)-eicosadienoylethanolamine is a fatty amide obtained by the formal condensation of (11Z,14Z)-eicosadienoic acid with ethanolamine. It has a role as a metabolite. It is a N-acylethanolamine, a fatty amide and a N-(polyunsaturated fatty acyl)ethanolamine. It derives from an (11Z,14Z)-icosadienoic acid.
11954112	7.139039 5.947538 -2.551426 -1.943177 -4.708546 -4.8026237 -5.27663 -0.28265554 2.4397333 7.266611 6.8406816 -4.635728 -1.1560484 10.489145 1.5674468 0.15298516 11.888886 -0.82912517 -9.748128 5.7042427 -4.4851065 -8.042076 -8.293057 -0.6170047 -8.853641 1.3629447 1.2110116 14.278421 0.18049371 -5.5234575 1.4689515 1.7733208 -0.17998406 6.185091 11.38099 -0.5992035 -0.12331997 3.5111215 -3.1523838 -1.6816216 -4.824685 1.9251192 10.570311 -1.4025886 -0.5079646 -2.9127493 3.1481082 -2.46586 -2.0416203 4.228064 5.508818 -4.273195 5.0249863 -0.8362927 1.4770155 7.442097 -1.188833 5.3280506 -0.91692597 0.29815346 6.41582 -5.6206317 -4.1066318 10.361955 -3.7317686 -2.3245838 2.976565 5.0219016 2.5543833 -3.5411482 -4.5089107 1.9776008 -3.9598293 -0.34577855 4.6506147 -4.9818764 -3.3864424 10.395374 4.537257 4.6693254 -3.6721308 -2.4080627 0.43896684 8.388471 1.9103035 -7.5054336 3.668015 -5.1805077 11.465819 -6.1295753 5.005528 -2.4361799 -3.6637387 1.4019531 -3.449439 4.2143426 -1.1950477 0.27477276 -3.7921617 -2.3041546 1.3310646 -9.858524 -8.9017105 0.08169247 7.8853807 5.3377132 -6.64487 -6.5964885 -5.420812 6.8893657 -7.75424 2.8433287 6.5498195 -1.0687282 7.5649543 -5.780687 -1.5857371 -0.981202 6.139656 7.6529074 2.4018624 2.5376532 -3.5471623 -2.92902 7.5362887 -10.2165365 9.380026 3.593932 -5.1367116 7.969147 1.9825504 1.3882467 -9.44433 2.7286968 9.683576 2.338113 6.06797 3.1080618 6.0138736 7.7956553 -4.025179 0.74892545 1.2349678 4.8465676 0.6488725 -2.8949652 -6.864269 6.517303 -4.532577 -0.6394394 -2.2952766 -1.2028975 -6.6220574 2.3819776 3.7088788 -2.707719 5.6592965 3.7173645 4.404869 -4.4475017 -6.7312646 2.0304122 -6.109219 -3.3587873 -10.138534 -2.1885712 10.48383 3.2226117 -4.9779477 -3.8464723 -1.8721731 4.0271688 2.110517 0.3189758 -3.5143538 -1.6502527 -0.036807824 7.1923423 -0.8258936 5.4191904 -3.086852 4.1336474 -8.294438 -0.495288 4.0065465 -0.15379749 -2.0867345 -0.78590244 3.0020697 2.1328738 6.875826 6.346901 4.409199 -5.7398515 2.6719878 3.0923645 6.801024 -0.93687654 2.8502886 4.190239 4.564227 0.61488825 4.6460614 6.5371976 5.092291 5.2594285 2.3726625 -2.4993742 1.7283683 4.4913416 0.80089736 -0.33684266 -3.6463423 -6.0936975 2.6960554 3.0291636 2.286102 -4.4498014 -2.0158339 1.6199229 5.4114676 -7.228919 -2.80476 0.44672424 1.0279732 -6.613565 -2.9551077 -1.0201846 0.8815336 4.9378953 0.2399515 -0.97823715 6.5213604 0.6959836 0.8679441 2.6623812 2.7461722 1.8220949 -1.4462848 -8.33453 -5.3860292 -4.3847933 -5.9325504 2.036527 -4.7147775 -1.2012807 -0.5774799 4.4327188 -2.6550453 -5.34468 3.4174178 2.1098201 -1.2529304 3.4548051 0.4141051 6.872908 6.2016163 -4.523361 0.15078469 0.39347598 -5.952823 1.1878567 -4.362511 0.17098191 -6.6803184 -4.593876 1.8509864 -3.0392947 5.461397 0.38481542 -1.7428012 -1.6556695 -3.5523243 6.6519217 7.378919 -0.92213285 -1.0947473 -0.91155165 -3.080196 -7.0022926 -10.114673 -3.9095008 0.33431372 2.9780583 0.2237778 -7.474205 -12.216087 -1.8174257 10.4391985 4.503207 0.96634793 -2.6796405 12.215951 0.6770973 -2.5365121 -9.8363285 3.1107562 -3.5125685 1.5837293 5.2149787	3beta,13-dihydroxy-16-(hydroxymethylene)-13,17-seco-5alpha-androstan-17-oic acid, delta-lactone is a naphthochromene that is hexadecahydro-2H-naphtho[2,1-f]chromen-2-one which is substituted at position 3 by a hydroxymethylene group, at position 8 by a hydroxy group, and at positions 10a and 12a by methyl groups. It is a delta-lactone, a secondary alcohol, a naphthochromene and an oxo seco-steroid.
439750	-1.2252841 1.6929141 0.016612891 -1.8241736 0.65419537 -4.138831 -0.52072555 1.2581385 -2.9078445 2.4234755 2.9021792 -3.348551 0.6554083 1.0361955 0.68755674 -0.895614 1.2683753 -1.7820944 -4.69692 2.4107392 -3.5927594 -3.2260044 -2.3272681 -4.178941 -2.0969067 1.9965022 1.7978703 3.8254511 -1.7042408 -4.024121 -1.1561301 -1.7186803 0.13459067 4.45869 3.791263 3.6001976 -1.8536372 2.864708 0.7471608 4.4051485 -0.5990916 -1.6825324 0.45769805 1.5623264 -3.831051 0.15285009 1.4425184 0.32666036 -0.8970672 2.8815293 2.8728976 0.086811185 1.8142846 1.7949519 3.398415 -0.116768986 0.55057573 1.2720834 -0.5383749 -0.86754954 -0.82193136 -2.5414598 2.6681468 4.500689 -3.2716682 2.1211798 1.2150941 1.9364318 -0.27565342 -1.2086301 1.241058 2.2221155 -3.1735625 0.38557407 -1.8764426 -0.18832502 -2.8213637 -0.4382115 -0.16784939 1.7432011 -4.386055 -0.7293981 -0.39955992 3.291713 1.5478686 -2.8121562 -2.1819344 0.74281293 1.4720336 0.4776833 -1.1210859 1.8547745 0.81779647 2.7509482 -0.8717065 -0.41461834 -0.7955349 -1.4223994 -0.7614849 0.61329395 0.8476713 1.7063859 -0.90121216 -1.0191215 -0.7400669 -0.76829183 -1.4438162 1.0403563 -0.10033965 2.7488427 -3.0070817 -1.9833453 -3.4910135 -0.33812538 -1.5846099 -2.3782487 0.57046646 2.7422025 2.0579674 2.8463712 1.2506368 1.9929065 -0.69744194 -1.352096 1.3885252 -3.2525127 5.657701 2.837436 -2.423023 0.32552084 3.564085 0.9529831 -3.0774422 4.1194715 0.98103005 -0.6105154 -1.3109462 -0.87775743 5.7387238 1.279362 -0.10725877 -0.69787353 0.72673094 4.201072 4.6603136 -3.2160656 -1.2510661 3.2161593 -3.015033 0.17785165 0.22359857 -0.40466216 -2.716657 1.5100714 0.030571833 -0.94569325 1.76115 1.3565458 3.6835496 -1.9577403 -5.5113907 1.7294096 -1.0239552 -2.643548 1.2410625 -1.7169338 3.4890153 3.798863 -2.8360229 -0.2467412 -1.0168282 2.628868 0.3213517 0.8290818 -0.009999433 -1.8737291 5.6546373 3.3588598 -3.7263186 -5.2264132 2.648648 -1.92839 -1.97486 1.3737599 2.4767976 1.1805487 -2.6317623 -1.4978094 2.0033128 1.6798825 3.8415825 2.8454275 1.2649559 -2.1107094 -1.3092822 1.1902212 0.6534904 0.47814268 2.0442693 -0.76470333 -2.796529 -1.6590085 1.0672256 2.9130886 -1.5061197 -0.69375134 1.7602404 0.8382721 2.6530569 0.74302506 -0.781252 0.49897835 0.99501145 -1.4149189 2.2373288 0.68511844 -2.6526074 -0.5374541 1.9961494 -0.90652674 -0.999579 2.7669375 -2.4584782 1.9283261 -5.040653 0.9708191 -1.4837025 1.182198 -2.4513164 2.2428946 0.31464392 1.1428529 -3.217474 -0.92685604 0.5951591 0.28194752 1.6646575 -1.0694071 -1.0064653 0.12498686 0.61714214 0.95701456 1.1624889 -1.361917 0.96952254 -1.2873528 0.7987813 -1.4511117 -2.8554938 1.0627121 3.1217039 0.9760349 0.13284378 2.0446815 -0.69218546 -1.1688377 4.1615605 -3.0975626 0.057322025 0.37394086 1.284598 -2.2697902 -2.7348015 -2.9965224 0.054674473 0.9427577 4.440282 0.6903821 4.5271983 -0.50911593 -0.7133769 -1.2227744 2.559597 3.1952143 2.6952035 -0.11836378 0.46613303 -0.030889867 0.22081254 -2.0694308 -3.7443926 -0.5903517 -0.92358434 1.9749845 3.3325994 0.31680006 0.4317878 0.2031239 2.130852 1.355991 4.882668 -0.4540599 1.9447356 -1.7949492 -1.1353551 -1.9258851 -0.39917052 0.42926994 2.6178343 0.17332344	N-formyl-L-methionine is a L-methionine derivative in which one of the hydrogens attached to the nitrogen is replaced by a formyl group. It has a role as a metabolite. It is a proteinogenic amino acid, a N-formyl amino acid and a L-methionine derivative. It is a conjugate acid of a N-formyl-L-methioninate.
9837243	2.6002796 3.338081 -1.8110385 -1.5847335 -0.34434682 -2.7834167 -4.0764513 1.3068571 -2.6573145 2.7508562 2.9757805 -6.204276 -0.54286194 0.66509295 -3.0092645 -1.8884871 2.3455787 0.06260075 -4.276088 1.9427801 -3.423212 -1.9775186 -2.3553867 -3.894528 -1.4776647 0.8519615 0.69374454 5.2768245 -2.64978 -3.8073838 1.0426443 -2.8286004 -1.0765799 4.107701 3.7093241 0.082410425 -1.8207271 2.455516 -0.8312452 2.09882 -1.6003102 -0.04736823 1.4077232 -0.7509684 -3.7772493 -1.0684592 0.15260762 -0.14868864 0.014792338 2.3193727 2.499038 0.25207108 1.0851637 1.9464626 -1.1056138 0.1805897 1.591464 -1.3950417 -2.0339396 -1.865244 0.2845433 -2.9759448 1.1257826 4.4501486 -0.20621288 0.59768075 1.8018153 1.7978101 -0.19155838 1.1690769 -0.5747627 1.1040274 -3.2837267 -1.212663 0.50209105 -1.9717817 -0.8414336 3.5037427 2.9581585 3.2183986 -2.5140235 -1.6540618 -1.4540613 6.015171 2.0520957 -2.945622 1.4187444 -0.20459725 6.684041 -3.7195609 0.25478166 1.478879 -1.1208969 0.6928175 -2.8388066 2.9009795 -1.4701253 -0.21298283 -0.29702383 0.98157644 1.223608 -1.2706357 -3.8644056 0.088820584 1.0777344 0.79072887 0.020816028 -0.84244245 -3.1206622 5.245079 -1.644821 -1.6313037 -3.0017538 -0.4953081 3.9111705 -1.7123833 1.6412998 2.8693104 3.2792943 3.3815336 1.7870977 0.25392756 -2.9319406 -0.43282184 2.1934025 -4.3237367 6.735172 4.6960845 0.6740243 3.35174 5.9296007 -1.2111908 -5.0686836 4.7493606 4.919467 -0.35636717 2.7198524 3.312718 4.9387236 2.8443303 -1.2796192 -1.4778733 -0.7719717 2.536531 3.0910661 -2.8586433 -2.67001 5.0924115 -1.6453575 1.1674795 -0.27779254 0.09363055 -3.7709577 0.08717658 -0.31560856 -1.3408729 3.860501 2.4275908 3.7619452 -2.1147366 -5.969255 -0.2759683 -4.8047986 -3.56552 0.27416462 -3.4453688 6.7442613 3.45339 -4.084918 -0.74945015 -1.3430605 3.6938338 2.6654103 1.0831484 -0.880602 -1.4700701 2.4150803 5.6950707 -3.3268695 -3.5740516 1.5516684 0.8847114 -3.0300565 -0.07812023 3.6042016 -0.6738595 -0.94080275 0.9632604 2.0354717 3.3367596 2.9602518 3.9158125 1.0401602 -0.71410704 -1.4325409 1.7991506 2.2038157 1.5161518 1.4660879 1.3211924 -0.45020708 -2.8630888 1.0841743 3.2547896 0.22799629 0.77695996 1.534615 -0.09764154 0.9200213 2.5285182 0.63486695 -0.6413094 2.2882783 -0.94373167 2.0531871 1.691293 -1.4292166 -3.5872576 -1.1372725 -0.4828788 1.3210651 -1.918824 -2.8745978 0.9042257 -6.6269007 -0.106945485 -1.7603738 -1.9394027 -3.8782952 1.3908701 0.2425414 0.59681356 -0.8669811 -1.2052343 1.2718301 2.4214022 3.732287 0.008232567 -0.27998015 -1.3382566 -0.12266873 -1.6489302 -0.8697825 0.32139552 -0.36881828 -1.6633443 1.8637176 1.3210626 -2.2476435 -0.11156282 4.5759377 1.8996947 -0.6837956 1.701499 -0.84399486 1.1354603 3.420576 -3.0929039 -0.7383099 -2.051486 0.58848417 -1.6836953 -3.1625357 -1.4639188 -0.28089413 0.18450595 0.35780048 -0.09249622 4.2826486 0.6352898 -0.2755183 -2.607067 0.022068493 1.823639 2.8328118 -1.2830269 -0.56523454 -1.4374211 -0.95298254 -2.2870653 -4.5368333 -1.5949023 -1.3886654 0.95770776 3.516042 -1.2705251 -0.67499924 -0.70225096 2.9663846 0.6549113 3.412836 -0.57698 4.9968786 -3.0943286 0.08070761 -5.9630356 1.5457424 -0.6780765 -0.3716445 3.8496952	Brivaracetam is a non-proteinogenic amino acid derivative that is butanamide in which the pro-S hydrogen at position 2 is replaced by a (4R)-2-oxo-4-propylpyrrolidin-1-yl. Used for treatment of partial onset seizures related to epilepsy. It has a role as an anticonvulsant. It is a gamma-lactam and a non-proteinogenic amino acid derivative. It derives from a L-alpha-aminobutyric acid.
6176	3.153462 14.331504 -0.7222158 1.709733 4.1228933 -18.204803 0.6128947 8.283786 8.642026 5.5444164 6.371333 -8.3269 -4.851652 10.568303 1.8294325 -2.9469686 4.5938826 -0.66792846 -20.323196 10.830761 -8.019268 -9.689883 -11.761521 -2.8433177 -9.386923 1.8217134 -2.4659128 7.6451254 -2.057726 -6.444516 -0.84987724 2.3488052 3.3750243 6.6710777 13.008716 1.5343429 2.4778092 6.518781 0.23729242 -5.066864 -7.0328116 6.506217 -3.3419065 -4.491781 -10.496319 0.64420843 4.427987 0.6057123 -0.36284757 4.4794016 11.476035 -2.5741982 5.5513983 4.7870245 10.382029 -2.947515 -3.625299 -1.8936614 -7.942536 -6.273824 3.8933096 -5.3455863 6.19515 8.416919 -4.662984 0.61025536 1.6011003 2.3994465 4.2310715 -0.49566352 2.508462 5.161342 -13.216658 5.917787 0.71772826 0.38989544 -12.3093195 9.565127 1.7343348 3.0232878 -2.4123511 -7.6591206 -1.1842308 1.3136376 -2.5617332 -0.8195504 10.545247 3.9617367 8.147624 -6.373984 -2.7003431 -4.2673626 3.944968 0.374565 -5.245637 -0.4126338 10.267197 -2.5361416 4.2536597 -1.3417847 6.625554 4.152002 -11.5448 -1.7141255 2.6226883 -1.3330374 3.8384132 -0.53182197 4.3250327 10.378926 -9.312604 -2.670781 -2.7051153 -1.4136016 13.200427 -2.727547 -1.4787362 -1.1473987 8.9582405 5.371944 9.786477 -0.3895536 -18.549782 0.15775323 6.2139106 -11.145119 16.330357 9.730302 -3.804524 11.906497 3.8812644 4.613469 -11.715711 10.377733 20.025883 0.64740527 10.394168 1.2164991 12.62499 10.738451 0.5625353 -1.6555407 0.9364389 6.1698236 18.165583 -7.12065 -3.9367006 17.417538 -12.650135 3.5758371 12.584095 1.0866089 -17.007612 -0.28853405 -2.6556523 7.312649 14.466723 11.891433 12.357937 -7.3136983 -7.000985 -0.68922734 -15.935537 -2.5021107 3.55724 -7.5686865 23.138351 4.4206686 -7.8715467 -3.0097861 7.163581 5.839558 9.938543 -4.702485 -1.1625919 -2.8992734 14.0963545 3.8231795 5.070477 4.1020894 -5.0852575 -0.41821748 -5.349498 -2.9793267 6.8376956 -1.1918361 3.1937473 -5.535375 1.6639714 -5.4202175 9.1897 4.772187 4.3707786 -0.9964988 -3.7062864 7.352562 3.4652598 -3.712469 -5.5798807 -1.1113023 -5.6219044 -6.595431 7.6628823 9.577948 7.0720835 4.0806165 -0.41361085 -2.9302452 6.944664 8.753803 3.083267 2.050491 -2.9696116 4.082911 -2.2969108 5.9665723 -0.48477376 6.48178 7.6281004 -3.4774184 -4.8864202 -11.350252 -3.050336 4.7536225 -5.5202975 -8.651631 -6.1089373 -1.536956 2.179767 -3.065164 1.9021394 6.9872026 -0.10427283 2.4114523 -5.21257 -1.5406669 9.843534 -2.853747 -4.7062426 -5.28603 1.7968223 -3.5226746 -3.5080452 -1.9748461 7.017467 -2.1365721 -0.5126179 -5.3802886 0.7659036 -2.1903162 5.553001 4.440209 2.02417 2.7599063 2.6735754 8.935704 -1.8238707 -12.871248 -4.919743 0.7668503 -3.9655619 -2.5351064 -1.9238399 0.84402734 3.5957916 -4.614194 4.056171 0.6340826 1.5526106 -1.3173765 0.4234702 5.1172876 5.9589205 -6.7452083 14.127754 8.865609 0.85042083 -10.789551 0.37765095 3.73165 5.3186636 -8.09562 -5.386049 -0.09058967 4.9325376 -10.111642 0.25492492 -6.2786 4.1298604 -1.8498726 2.0857003 -6.8847485 10.298779 -4.8280916 2.109453 -7.9239793 -5.051544 2.304756 3.8060346 5.5816326	CTP is a pyrimidine ribonucleoside 5'-triphosphate and a cytidine 5'-phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a CTP(4-) and a CTP(3-).
10263052	-0.70892996 0.97343147 -1.1840035 -2.940476 -0.38855654 -5.7476373 -0.67209685 1.5748596 -0.43190527 1.519725 3.0377426 -6.263891 -1.1880091 2.5108502 1.2784414 -2.7102013 -2.0366967 -1.8997562 -6.4856553 2.255864 -6.005233 -2.511249 -1.9165897 -4.2437644 -2.301114 -0.51786673 -0.15270348 5.7878685 -4.092303 -2.172908 -0.10803273 -1.5221008 -2.7849956 4.559725 4.229333 3.643813 -2.9212778 3.6618936 -2.8257685 0.28077644 0.07968268 -1.6865835 -0.13379243 -0.74786735 -5.498712 -0.8670424 1.7608676 0.48496157 0.11167604 5.8398814 2.274655 1.5754814 3.2287183 3.0034058 0.8878265 -0.0409551 -0.6386006 0.92560554 -0.96397424 -3.3495288 -0.31094167 -4.9313264 2.3784761 5.1943974 -2.4165742 1.4515309 2.894696 0.41869047 1.4816548 -0.39559042 0.60171425 0.7866343 -3.306118 0.17558077 -2.173744 -1.9504354 -4.3187056 5.5932817 2.8782015 4.961635 -1.1111084 0.4192778 -1.1921163 3.7272098 0.92848605 -2.3520648 0.16554087 1.5902517 7.306116 -1.683431 -0.8232236 0.034156397 -0.90324455 -0.14858925 -0.18674321 2.4405077 2.1977267 0.016464248 -0.4062389 3.2602582 -0.7626185 1.6290624 -3.1182363 0.681065 -1.2614194 0.9257444 -2.7039673 -0.37178355 -0.07818234 2.8661883 -5.602831 -1.3980517 -2.8311448 -1.2486174 0.5087694 0.12141724 0.087939106 3.1441042 0.7717646 6.2827272 4.638752 2.3954396 -3.3712673 -1.1071064 1.5813874 -5.248241 6.0971107 4.0650244 -1.0821731 1.4090815 5.7248564 -2.8200488 -3.1722257 3.2292535 1.582768 -1.0578415 1.9379082 0.72301507 6.269339 0.41976595 -4.73258 -0.39477614 -1.1906306 0.98033816 5.938027 -5.89985 -2.8748417 3.8477094 -2.6564367 -0.42612916 1.0745416 -2.8676085 -2.197133 1.5661981 0.56402314 -0.5206685 1.7961111 2.817984 4.9922714 -0.120199636 -2.7586715 0.7664146 -3.1737287 -2.1731145 0.7985847 -0.6102154 4.2855034 2.298936 -3.291782 -0.0048656166 2.6916115 5.608353 0.103344545 0.55786127 -2.3915052 -1.6702123 6.185182 5.3859773 -5.032207 -6.7105556 0.4871286 3.481662 -1.9890422 1.4979961 3.4711769 3.394129 -0.21418017 2.027885 2.1487336 4.381102 2.526209 6.3041363 0.588088 -0.49894366 0.47659412 -2.2687447 2.3798554 2.6502051 0.8352858 0.35161942 -2.5340102 -1.7904545 3.6333702 4.6067944 0.9147028 -0.0988109 0.5588814 -0.1753472 1.3412555 2.192652 -1.7915065 -2.2280433 -2.3699741 -1.7842443 -0.7943202 1.128571 -0.34179065 -0.6016323 1.5287381 -1.2697923 -3.0935533 0.38860953 -3.5875576 1.9079895 -5.7191544 -1.4346336 -2.2661371 3.1920676 -1.35655 3.8522058 1.3083965 3.7126708 -1.6842978 -1.4817218 2.4945786 -1.0085337 4.482604 -0.10137366 -3.857576 -1.6121536 -1.9704573 0.96351695 1.9988267 -0.7895847 1.3044816 1.8390452 1.266301 -2.57995 -2.5210814 -0.027117573 1.3347152 1.3380243 0.878328 1.4437231 -1.3876495 -1.3755444 1.3966212 -2.1976624 -1.2453421 1.0613192 1.4346087 -1.4021325 0.32504335 0.35936514 2.3632271 -0.36262012 1.454018 0.6010903 1.7722156 0.16240036 -0.15697353 -3.8125725 -0.9892525 2.6326003 5.6283484 2.2014475 1.1113589 -0.3031665 3.4327133 -2.1343818 -4.4637127 -0.03273581 -1.6859618 3.2808428 6.762385 -1.5550883 0.08956538 -0.5086217 4.8354087 2.390963 5.8978977 -0.4684329 5.2899017 -4.1031933 -1.339474 -5.367854 -1.3048768 -0.022868179 2.5444896 2.25206	(2R)-2,6-dimethylheptyl hydrogen sulfate is the (R)-enantiomer of 2,6-dimethylheptyl hydrogen sulfate. It is a conjugate acid of a (2R)-2,6-dimethylheptyl sulfate. It is an enantiomer of a (2S)-2,6-dimethylheptyl hydrogen sulfate.
2477	6.315718 10.936991 -3.5623748 -4.4181905 -1.5589485 -0.17689127 -12.173754 4.4196644 -4.254879 5.0044155 8.696895 -9.23253 -3.1113358 11.893312 -1.7853893 -0.35820973 9.1343 4.872867 -5.5575175 5.1124973 -5.7087555 3.0446575 -11.717586 -5.627014 -3.4121323 -0.47813532 -0.91339076 11.918212 -5.0508904 -4.0155163 2.750677 0.47701076 -0.6070652 5.59806 5.595724 0.010376945 3.0880632 5.429526 -2.867341 -2.093314 -5.9428744 -2.2973402 8.44769 -0.6777316 -4.879371 -0.3197415 5.10014 -6.729634 -2.5493586 -1.7187699 7.6838374 -1.3025308 1.7942294 0.8053993 -5.6318054 2.373542 -0.7763401 -0.3616581 -5.1538267 -2.1679368 4.7813215 -4.7202067 -3.2080579 9.153572 -1.2015252 -0.08861056 -2.2661054 1.0489541 0.13301367 2.9309607 -1.186071 -1.3926654 -1.6991332 -1.839901 1.8639741 -1.3057679 2.6387897 13.882669 8.543467 8.756156 -4.768607 -5.737685 2.3738024 8.885986 1.545142 -6.083029 3.6897025 -1.9420946 16.2994 -9.431483 -0.7299893 -2.4936726 -3.8746057 0.27921474 -7.862912 7.2011285 -7.024006 -0.83748585 -4.3744516 4.466402 -1.8276027 -7.403967 -8.537411 -0.80691844 1.6349661 4.1683364 -0.8896117 -5.387788 -3.7704756 8.684888 -3.5584543 -0.049819782 -1.377114 -1.5498667 11.540391 -5.1197634 -2.2316723 0.5576535 6.190789 7.670818 0.4711234 0.73084885 -9.29675 1.1150892 8.283292 -9.263569 12.653006 6.6036377 4.2244763 7.65131 4.910682 -1.3081633 -13.648235 6.119791 12.356885 2.1847737 5.3211417 2.076748 5.9543657 7.413258 -2.3534052 0.1119553 3.8406613 6.86125 4.001374 -3.8249288 -8.65368 10.700117 -4.296597 0.84834576 3.769232 -1.2954586 -6.3623104 -0.33472538 -2.1980913 -1.8592124 2.8145137 3.6716342 6.500004 -3.5684652 -3.4385254 -1.2902573 -15.888775 -3.8011966 -2.7614493 -7.698999 12.967255 4.057779 -1.3509434 -2.3406775 -2.3638384 -2.7040334 6.378626 -3.891053 0.99972093 -1.6188034 -1.5462316 2.6288476 -7.038061 2.538875 3.3445282 1.9292729 -5.3613715 0.63140553 7.051166 -0.019885167 -0.7653824 5.3894196 -3.2390492 2.565146 11.464083 1.7032411 4.1428967 -4.0610237 -5.1808333 0.70241797 -0.13958842 -2.672747 1.8119042 2.9823227 6.0231414 -4.0644665 1.5321294 4.695159 4.611413 6.7965236 4.576345 -4.2025847 2.6996765 6.9843707 2.7486715 0.50959194 3.0338116 2.4116285 6.0840135 -0.51851434 0.8352962 -6.450221 -5.28899 3.4186358 7.063038 -11.27658 -5.781203 -6.774627 -7.025421 -5.1361804 1.7904445 -6.0388684 0.09023379 -0.17540771 -4.1791096 0.3321764 4.167803 -1.6275184 1.7550263 5.0606246 0.74415374 1.9181838 1.3689823 -4.150474 -1.5763246 -11.845849 -11.2440195 -0.28535128 -3.8127792 -2.546566 5.373526 4.7009277 -6.4666166 0.025256053 10.794906 4.6783934 7.9871893 -1.5333428 -4.6960106 2.9314253 5.416416 -8.466938 -1.0524571 -8.046496 -4.1103587 -1.4499327 -6.5606074 5.133889 -5.816562 -3.5212395 -3.6593535 -2.8799813 5.193717 4.559436 -0.23331793 -0.52129793 -0.852409 8.954557 11.688198 -3.7414567 -3.6332862 -2.8242297 -8.451398 -5.7353888 -11.672911 -5.939688 -6.7570176 0.7386416 3.9321914 -5.0818458 -1.7539024 -2.3544803 3.9984345 -0.18599543 2.274301 -0.8235333 10.708628 -1.8474848 2.125126 -9.26689 1.7906195 -2.0471601 -1.2904508 4.609983	Buspirone is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(piperazin-1-yl)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. It has a role as an anxiolytic drug, a sedative, a serotonergic agonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, a member of pyrimidines, a N-arylpiperazine, a N-alkylpiperazine, a member of piperidones and an organic heteropolycyclic compound. It is a conjugate base of a buspirone(1+).
22020874	-1.136755 2.9522426 -3.1596422 -2.1911912 1.0509062 -2.457354 -6.2162547 -0.80078137 0.650776 -4.123182 4.9541636 -3.126528 -2.078418 2.7282913 0.67249596 1.933112 2.627657 -0.49419838 -8.848121 2.7489302 -4.2727118 -3.9605503 2.3092113 -2.3731952 0.14403412 0.26079404 -1.8347235 4.2933407 2.0142317 -1.6394079 -2.1418064 -3.214017 7.059231 4.926367 0.043799654 5.4436064 1.0480115 0.14519948 1.4958082 -1.198199 -3.079119 -4.136495 0.105455756 -6.33813 0.25133845 -0.78196025 4.493519 -6.0942297 -0.23767033 1.5202775 2.20203 0.7125941 6.032666 3.558103 2.2554095 4.749329 -5.0840063 -1.9065875 -4.853557 -0.8775882 0.6513197 1.5904129 0.38746735 2.321681 -0.8909832 1.2929044 2.6976666 5.0101624 -2.4032753 3.3453465 2.5131698 3.8670542 0.23131815 -3.0650432 -1.6540459 -1.2243348 1.4299195 3.3210928 8.274278 5.2416687 1.5743517 -3.1799996 -1.0886847 -1.4162999 -0.29608703 -1.2880934 -1.5935775 1.948679 5.7097363 -0.049427167 0.14348182 -2.4771304 0.42593676 1.4899533 -1.0805175 3.9032097 -2.5749035 3.0057619 -4.3175716 1.3636396 4.373152 -2.506715 -5.667762 -1.9388291 1.2803372 0.06883138 -0.08260587 0.8866109 0.79789335 0.2985667 -1.0879052 -3.4179745 -0.75615436 -2.6748068 1.9307669 -1.9507711 1.0638964 1.3679142 -0.724947 1.9188504 2.8927052 -5.624269 -3.4421418 -1.5719125 2.293513 -0.96057343 2.3736835 0.1168202 -0.7237431 -0.24649629 1.1448503 -2.3933537 -6.4512215 4.902318 5.983878 3.7154064 0.71553195 -2.2762349 2.9609416 2.471954 1.2545037 -1.4762123 -1.2943004 -0.58061814 2.8155322 -6.7931423 -3.0525324 3.7091088 -3.897473 -2.3481326 3.1633687 -1.046738 -5.456928 -0.08816163 1.5130213 -0.2002992 6.2018466 -1.6504258 -4.957373 -2.363729 0.62187743 -0.5657801 -3.7110984 -1.3057296 2.1110191 -4.6563206 8.202193 2.8596213 -3.2622523 -1.3064351 -2.6610453 0.51929 5.6822977 -4.198213 2.2779646 -3.387375 1.5657779 -4.2747474 -1.3127162 0.6638173 1.7235765 1.3897542 -3.0693684 -3.3131516 2.7888634 0.525044 -5.3924875 3.597085 -0.35717225 -0.82398725 5.0449543 1.7855681 -0.3828295 -0.09753305 -4.6400833 -2.1595805 1.9230844 -5.512326 -1.9972103 -1.9987528 3.0270784 -6.1732545 3.126498 0.5412365 0.3936894 0.4134409 -2.0353644 -1.2263813 2.4988344 -1.3995333 -5.6730356 5.9673696 3.156881 0.70002276 3.4910371 -1.403995 -1.313252 -0.7991231 -2.6361625 1.1007906 4.021713 -5.9967213 -2.7664642 -0.20990193 -0.2994279 -0.91656935 3.8305483 -9.719611 3.3822527 -3.7238746 4.402751 4.120252 3.173247 1.0955409 -0.87832046 0.2559957 1.0855312 0.21239905 -1.4202323 4.8840895 -0.5373136 -6.3130603 -1.0798885 3.7654727 -1.9036089 -0.77701265 4.936819 2.2140958 -3.5136795 -1.1664064 -0.3176648 2.2330503 2.4873543 -2.6877763 -3.7540517 -3.282972 3.7638881 0.13408664 3.108821 -3.804048 0.70831466 -0.18239787 -0.34495145 3.5282328 -4.2300706 -1.4190599 -1.391187 0.968785 0.9214185 1.8182219 3.5419998 -3.7751663 1.9611275 6.7408957 6.4319963 -4.066734 2.0347872 4.6395364 -2.946151 -0.3861483 -7.091675 -3.7068136 -3.0717032 3.1080682 0.3698889 1.3741647 2.2456934 -1.1851962 0.6424872 -2.5682538 0.97203946 4.113653 0.22532564 -4.7645864 5.2162895 0.9535254 2.315115 5.2068524 -0.63171756 0.48552963	2,3,5,6-tetrachlorophenolate is a phenolate anion that is the conjugate base of 2,3,5,6-tetrachlorophenol, arising from deprotonation of the acidic phenol function. It is a conjugate base of a 2,3,5,6-tetrachlorophenol.
132472331	5.539396 7.840105 2.0704014 -6.3691306 -3.2717597 -6.266753 -6.822451 1.5595589 -10.899749 8.048416 14.4986105 -5.9470887 5.847795 1.2966672 1.5800399 -5.7684355 6.1923084 5.06848 -11.488032 3.4835107 -1.5663031 -3.2415068 -0.449534 -8.458435 -5.820531 4.7468963 4.8725786 11.5190325 -4.6817675 -7.258732 -1.8349866 -6.4963923 -3.8781307 4.633503 13.52492 6.9616766 1.3462235 7.729256 1.4902403 6.940849 1.8460454 -7.6470385 -1.0437212 -1.3166763 -7.406869 4.20392 -0.45264 0.70007294 -4.0603757 2.2090783 9.086223 5.6663127 5.93186 6.476869 1.8810385 -3.871668 -2.20811 0.36194658 0.71579874 -3.611436 1.1205587 -7.147888 -1.6752328 9.71524 1.9404237 1.3580633 3.2315607 0.35691935 6.089094 -10.5094385 6.222954 -0.89774334 -5.189312 -0.36704266 -2.2716632 1.9558585 -4.9211464 7.0043044 3.8577914 3.915702 -3.3324602 -0.4514268 1.4654074 10.508622 2.7282164 -0.7661502 -4.4742837 -0.48370013 8.288419 -6.742754 2.3419788 4.071705 7.2148294 -1.2786202 -3.3540838 -0.16252813 -0.6415102 0.39460102 -0.65001416 2.88977 4.183585 -0.38689476 -5.408723 -1.6911681 -7.7488627 5.869851 -1.1202611 -0.69730777 4.5222983 6.1587315 -4.113829 0.12531307 -11.705325 -5.512882 -0.6324202 2.30612 -6.8310885 7.8497767 5.685728 8.552562 13.555547 -2.0435705 5.04342 0.27726844 8.932226 -17.174269 9.4826145 12.039024 -4.23488 9.58426 8.891466 -7.4326596 -5.4234653 3.0159774 7.507564 -3.9381337 3.6153512 -0.95128703 12.071991 5.156125 -1.204051 0.18049663 3.2888286 5.361868 8.086658 -14.925219 -3.747139 8.796461 -5.6338205 -1.68774 -2.052797 -1.7112083 -9.868448 1.4154634 -0.68650174 -0.48817307 -0.5992291 7.6695395 13.187078 -3.2663274 -11.620186 7.2031026 0.21624494 -5.0376034 9.6923485 -0.5286828 1.6950586 11.094332 -3.9695737 4.72411 -1.0687903 7.91619 -0.67004263 4.9044304 -0.47060934 2.6893268 10.974228 2.9781697 -4.717155 -4.2819834 3.1683462 2.0776799 -5.9034886 -0.33127767 6.450161 1.2106614 -6.078455 -0.5494618 2.0093703 6.572785 3.2791882 10.533446 2.1198456 -1.9340173 2.3261008 6.2167015 8.109084 3.2409627 5.7426567 2.4076931 0.035849243 1.8374964 2.0495422 0.54225314 2.2285936 -5.2313905 1.8662066 -5.1366873 4.0918903 -2.5409434 -3.5855129 3.2917247 8.134406 -8.279048 5.9235597 -4.5567784 0.8696157 -8.810454 4.817132 -2.8572092 -2.745308 10.431542 -7.3467197 3.522979 -14.423114 5.653977 -6.708677 -1.2434262 -4.7321115 4.365636 4.942272 2.202275 -0.9628617 -5.877862 3.2044759 -0.15898788 8.277447 -4.775331 -7.078234 -7.001084 -2.4086437 -1.1322627 0.8682463 -3.234752 -0.71563053 4.341271 -2.6688266 2.0499685 -3.9535391 10.747872 9.000807 2.8658772 -1.5201402 1.2787741 3.4138982 -5.4373007 10.222691 -1.0923469 -8.500644 -7.3576403 5.6377053 -5.9611683 -4.003468 -4.083992 0.7419039 3.4458537 7.927005 -3.2971027 8.312762 -2.7573552 -5.5440497 -1.6703442 2.5753734 3.9290824 -2.8652396 11.063782 0.5036523 3.387807 5.7782197 -4.478145 -8.372992 8.021465 -3.8623984 2.0489988 6.2633986 7.657134 2.1748283 -4.352563 6.4274707 6.8836727 6.0147495 2.7070894 3.469868 -0.72474706 2.9302318 -0.8741205 1.4574716 1.7899657 2.4391375 2.3760738	(6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoate is an icosanoid anion that is the conjugate base of (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, an oxo fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid.
79784	-1.2195106 1.5780443 2.8196576 -2.7002985 -1.9635432 -3.4045398 0.27837104 1.1882823 -0.89636153 4.486006 1.9684705 -2.1063874 -0.48650017 0.20616782 0.89154506 -2.0448167 3.6472828 -0.89382195 -6.854417 3.0110135 -2.8460572 -4.034541 -2.4458504 -5.0680733 -2.6322956 1.836877 2.4746432 3.5444217 -2.1817732 -2.7161098 -0.12986971 -1.3258083 1.641344 4.4401193 2.8072217 3.4781454 0.5110761 4.7581344 -0.30562815 3.3894567 -3.2632453 -2.0125601 0.48185065 -0.38055393 -2.92486 1.588999 1.5796086 1.526619 -1.5246344 4.7554097 1.7098719 1.5583712 2.7632675 1.0974863 2.2826614 2.61839 0.77976465 2.6027174 -0.34824318 -3.3984523 1.4680403 -3.2632594 3.345539 2.599654 -0.17351133 -1.0658531 1.577671 -0.06235248 0.43218756 -0.47188047 1.2288522 3.2039888 -3.504649 1.5432951 -1.3462994 -0.713154 -0.4963617 1.6069758 0.14948958 -0.20232958 -1.9842942 -1.9811759 -0.3602671 1.0891706 2.6576996 -1.1540054 1.404876 3.4155054 3.2558625 0.553567 -0.029810369 -0.70544547 1.0167832 1.3185595 1.005862 0.24465445 1.0248992 1.0959713 -0.7918594 1.7844732 3.225884 1.9278064 -2.5677218 -1.2646517 -0.3486482 0.016522847 -1.8282192 4.5642147 2.2769005 3.8640268 -2.7276025 -0.62244225 -2.1648355 -2.9015284 1.2464416 -1.414179 -0.96982217 1.0512706 -1.0977402 3.4469278 1.9080904 0.7503698 -3.8583736 -1.0215724 -0.36169472 -3.1512713 3.086858 2.792191 -1.6215894 4.073801 1.6532152 -0.7170687 -3.1858535 2.7402306 3.754717 0.43828028 0.40776938 0.7615301 8.538744 0.5233895 -5.4747615 -0.15860742 3.272875 3.7975173 6.39577 -6.777236 -3.5180578 4.8671994 -4.2507253 2.4684792 1.8506699 -1.9336869 -2.614346 1.9489653 -1.6939969 2.5054717 4.950753 4.032227 5.3849077 0.06108541 -3.6065516 -0.23432033 -3.5744953 -2.1501718 1.032604 -0.1779258 6.9360995 2.723116 -1.9123085 0.90087247 1.4484245 2.4136784 2.3874996 -1.5123155 -0.03464959 -1.163723 6.7501287 4.478312 -4.0256944 -2.4543238 0.59714204 -2.444935 -1.9123898 2.3221657 1.9259932 0.5155484 0.4948924 0.40106148 1.2940189 0.43238825 2.9061437 2.7238703 0.26535106 0.5675788 0.49715444 3.893991 2.2969751 0.34384915 1.6606606 -0.2164168 -2.2105517 -0.853399 2.587709 3.9869416 -1.2597395 -2.4878986 -0.50033194 0.2614553 0.6344594 1.6506971 1.7742949 2.2559867 -0.072856925 -1.7227411 2.037497 1.014407 -4.320902 1.6097478 3.777998 0.0911656 0.20722182 0.75972676 -1.8877468 3.604663 -4.6999826 -2.460239 -1.1441957 3.874283 0.07392252 1.1078726 -0.34666103 1.3839531 -2.1126473 -0.3777206 -0.4688275 0.074901246 2.5706863 0.6193115 -3.5133955 -0.96255606 1.5045853 0.20745784 -0.037005216 -1.2128657 2.7876313 0.525517 -0.6522238 -1.0009856 -2.5378604 2.2181826 4.1182017 3.6106045 0.8580798 2.6909883 -0.7941385 -2.3818052 2.1828473 -3.8411949 -1.2635772 -0.18184571 -0.7248273 -3.1152575 0.165077 -1.0276575 1.0181386 -1.5203453 4.0931344 0.5815674 3.4269054 -2.3740585 -0.89310575 1.6389915 0.25342232 1.1302493 5.0997796 2.7411616 -2.350822 -0.39829493 -0.35209918 0.8502707 -2.3860474 -0.085568935 -1.7309709 -1.922659 5.1335154 -2.367668 -1.3435221 1.0000165 4.771413 2.0518184 4.496806 -2.3230805 5.297824 -1.9440931 -0.49283528 -4.8395987 -0.19409126 2.2798975 6.0642233 1.5344553	N-tris(hydroxymethyl)methylglycine is a Good's buffer substance, pKa = 8.15 at 20 ℃. It derives from a member of tris and a glycine. It is a tautomer of a N-tris(hydroxymethyl)methylammonioacetate.
70683648	-3.3350496 8.349603 -4.219465 -2.228249 3.2885823 -8.653977 -10.425843 3.197506 -4.463565 1.7790407 8.25662 -7.68808 0.7408723 15.389778 2.9487486 -1.2094439 6.105913 -0.95432645 -14.157864 8.139383 -10.862203 -1.4020834 2.902466 -9.611441 -1.69598 -3.087348 -0.6328664 10.105432 -1.7085614 -3.5591426 -3.655323 2.6843743 6.8969564 6.127715 -2.0023165 6.576079 7.247819 3.1180205 -1.5203032 -1.5393698 -2.3958275 4.3209577 1.4125363 -8.40077 -3.4170322 -6.1677628 11.658413 -5.770087 1.4605043 1.9721297 10.07359 3.7298882 5.35406 2.8170297 -3.8299959 -0.36867374 -3.0907745 -10.907659 -8.416528 -1.3582947 -0.16718136 2.4377916 -2.3221264 0.22559786 -1.2950554 4.2610245 -1.1396484 0.71968323 0.013042033 4.942934 -0.43580166 4.2643156 -1.0794758 2.0709817 -4.5734963 -3.8418474 -4.8987255 9.264745 11.552444 8.154613 7.383993 -5.62411 2.060611 -1.8125517 -1.5888027 -3.503909 2.650691 -2.2189875 11.833212 -2.9293144 -6.74828 -13.247969 1.3791763 1.2489789 2.2703757 2.0906813 3.2286112 -1.6555606 -8.957682 3.191632 -2.4196756 -5.3827815 -5.388376 -2.978646 3.897404 4.3545136 2.3053176 -4.8427477 1.5829256 4.1755238 -4.9464655 -6.279874 -5.1444535 -4.250563 6.139141 -6.8264246 2.462123 0.9673637 1.9032457 6.0922146 4.5144596 -3.8297644 -9.88805 -3.9404545 10.256349 -9.753661 9.24482 8.380616 0.49908966 3.877654 8.854918 -1.0484849 -12.918323 3.7096767 10.8445425 8.009614 -3.4012296 -8.068062 -0.15792437 8.000136 -2.8853838 0.7381755 1.0559673 9.347207 16.346403 -10.955768 -2.4536111 3.381452 -8.766176 4.1945524 11.5405 -8.900136 -17.28416 4.861042 -3.4312391 -1.7545751 6.428996 2.316059 0.69956654 -11.133279 0.5593511 -0.5331958 -5.830302 -3.5608582 5.9790306 -5.350187 15.163487 4.338554 -4.5877075 -6.35299 -2.1851556 -1.7932745 11.624174 -2.784943 8.101894 -8.779866 7.804083 -2.6521132 -6.392976 3.6512797 12.961604 1.0903689 -6.368212 -4.242326 7.966746 -1.0050559 -12.800026 4.6950755 -0.023054592 0.1000057 14.532948 -1.9363991 -0.20814292 -6.856759 -7.44352 -3.8686736 5.291496 -2.2803411 -4.3472257 1.2939175 2.0518162 -12.046976 2.4859936 2.632259 0.83934873 4.4847755 -3.2421842 -3.9619052 10.727691 4.105027 -4.508332 11.786798 2.7811537 5.684059 10.30277 4.5594664 -4.860339 7.4265213 -5.0558944 -5.6416492 5.3083134 -15.090417 -11.320073 -8.345887 -10.70926 -1.3012363 10.054763 -4.1486683 4.815508 -5.52753 4.923323 17.803246 4.8347697 -5.6263905 -5.3054276 0.6497051 -4.102051 1.9317037 2.6881618 -1.5368559 1.6248398 -6.8227434 -4.0915475 3.5833738 -1.5554616 -4.4305806 8.119144 1.7730434 -8.248483 3.5620525 0.97500575 10.462536 10.113527 -1.925876 -10.656815 1.1301198 5.2898808 -9.396005 2.5827045 -8.588617 -3.3519802 -2.5438242 -9.91848 4.4852924 -11.72348 -2.4639068 -2.4169035 0.71168226 0.50211215 5.691916 6.4686646 -2.7525456 2.8424077 11.243992 19.494774 -7.0585876 5.831331 6.7843785 1.0745063 -3.3388426 -13.502615 -11.864415 -12.484883 11.297177 4.9103184 -4.6467156 3.87582 -4.7765656 6.50477 1.4275647 2.8402166 4.790568 12.922869 -4.662331 4.8288097 -7.8714805 1.3977697 6.0301294 1.8902415 7.617463	ELQ-271 is a member of the class of quinolones that is 2-methylquinolin-4(1H)-one in which the hydrogen at position 3 is replaced by a 4-[4-(trifluoromethoxy)phenoxy]phenyl group. A potent inhibitor of Toxoplasma gondii growth. It has a role as an antiparasitic agent. It is a quinolone, an aromatic ether and an organofluorine compound.
53262700	-0.9922 7.569606 -5.0009017 -5.957211 -6.9098067 -9.437735 -9.871562 -0.15306254 -2.1797874 1.9727585 8.148804 -11.60011 2.3219936 9.851923 1.5101454 -4.947998 3.4782186 -0.8884662 -17.883062 3.4863849 -5.4524684 -11.526366 -3.6831083 -4.187462 -6.597413 -1.9428077 1.1110442 13.81567 -2.1054265 -7.7956114 0.75433326 -7.383532 -1.5061332 7.6908097 8.888295 8.681405 0.12886302 2.2472365 0.03636372 3.0490706 0.043932125 -1.4357969 1.3748165 -8.995638 -3.4379952 -5.498857 2.1189065 -3.2875023 -0.32647872 4.9415946 10.541289 1.0499736 3.855258 5.7362285 -0.34263557 2.8701367 -1.9292604 -1.9678451 -1.4633474 -4.115476 -0.5250468 -7.045412 -2.5564008 8.404471 -1.5603719 3.1822393 9.787063 9.099689 -1.3160199 2.0673332 1.0802851 3.691059 -7.280958 -2.9813828 -1.6087475 -2.6272717 -6.695085 11.752897 7.3548846 12.849795 -1.8933725 -0.003545612 1.7228463 9.162309 1.7598047 -5.913841 0.533406 -3.5051482 14.896865 -5.2410183 -1.6986088 -3.8816912 0.35268027 -1.72071 -3.919465 7.3611803 0.82135206 5.310556 -6.3803787 -0.027038194 2.5618222 -8.5764885 -9.067793 -2.892885 4.269258 1.5473378 -1.8541012 -0.9960831 -2.7105157 1.9840409 -4.8616943 -6.1572714 -8.291308 -5.2806764 4.954547 1.144094 -1.4919207 2.8158617 4.0685835 9.301502 4.300317 -2.648777 -3.8052444 0.48795512 5.345893 -10.468875 11.896736 6.59301 -2.9579961 1.536147 10.125602 -1.1545697 -8.631438 2.2619417 11.173501 1.6387144 -0.015364617 1.0814584 8.014245 6.47731 -1.061469 -1.7033534 -5.505845 4.165638 5.9665656 -11.111885 -4.2125683 1.4507263 -4.449135 -6.937006 -0.03962609 -4.831607 -16.473124 6.2493587 2.6356037 -6.2087913 4.168144 3.6706564 -0.028420635 -6.1646447 -1.3299638 6.1403184 1.3066437 -7.3774843 3.8462114 -1.6356002 11.20701 6.3642707 -7.0386295 -4.862189 -4.5107136 9.910248 3.1598885 -0.11579515 -4.7479467 -4.4504046 5.7319827 3.1700032 -4.1766267 -3.635085 1.6434281 0.5744829 -11.171798 -4.683452 2.6440823 0.019013852 -13.029727 8.149912 3.5656147 3.7354016 5.3133826 6.144849 0.5150977 -3.6538498 2.3932657 -4.3271074 10.77093 -1.7419636 1.175843 0.627562 0.8015337 -5.5717616 -0.62681586 6.7468705 -0.056136917 1.7688541 4.618098 -6.3057523 8.581994 -0.3418467 0.72825503 4.7601767 4.1621537 -3.3047276 3.5915084 1.7136142 -1.3025515 0.5838387 -1.1857598 1.0137062 0.8156281 -6.6715393 -3.6539066 1.5021919 -7.7414527 0.11285185 3.2551613 -2.5534666 0.56783473 1.3375862 5.0134254 8.145135 4.878088 -6.516136 6.1463404 -1.793821 0.41217703 -3.2333798 -2.9556413 -6.11211 -6.7601147 -0.98982245 -2.5658042 0.9600638 0.72142625 -3.4227743 0.4028957 -0.6021632 -7.4484835 -4.437038 5.6962366 2.9581587 -1.2033248 1.5786097 -2.1923945 -2.5753293 5.6245556 3.5997875 2.203168 -2.6656332 1.4055617 -5.98404 -4.7585464 2.349781 -2.7796166 3.0117316 4.47097 2.5767422 2.6357074 -0.51266134 4.6024313 -7.1749334 -2.4897337 8.431006 6.606344 -1.0530207 4.4627132 11.007166 1.2955835 -4.7737346 -14.045236 0.38217637 -0.8449033 12.046022 6.01597 1.1398016 -5.194932 2.891004 6.754048 1.7234706 4.1599846 6.1484594 7.158266 -5.01882 -1.5588686 -8.803054 3.7407851 1.6375873 -1.3511723 6.1570883	5'-epichaetoviridin A is an azaphilone that is the 5'-epimer of chaetoviridin A. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol.
24892803	-0.72098875 3.4852514 -1.0132027 -3.0345829 -2.555293 -6.4765434 0.12524438 2.5792499 -1.7372003 0.94747764 1.8366303 -5.945266 -0.0013336241 -0.934868 -1.135782 -1.3043774 0.3286166 -0.05067056 -6.740948 3.3477492 -4.038775 -4.8736887 -1.4597391 -5.802454 -2.174241 2.0625389 1.6954309 2.9049988 -2.7172518 -4.495181 -1.3583512 -2.5009782 1.1699448 5.194628 2.1358979 4.6726933 -1.600529 4.7996416 -0.08254476 6.3603845 -3.4446185 0.39479646 -0.463569 -0.93471086 -5.3148055 1.3909371 -0.1884663 1.8164304 -2.5182931 3.7951584 3.4910583 2.1778815 0.5400234 3.6100583 3.481254 0.36103237 0.6115173 1.3702766 0.73514897 -1.7596929 -0.3374498 -5.055637 2.5986512 5.3897433 -2.6077406 1.8660331 3.2341032 0.9147702 1.2640259 0.44142556 2.7179472 3.7758796 -3.2341154 0.3228698 -2.104671 -2.3354404 -3.1198277 1.0814147 0.475384 3.2231128 -3.8095415 -3.5030408 -0.6145167 3.6360297 1.8773441 -3.7611077 -1.0903425 3.8306708 4.3882346 -0.14377841 -0.08584755 -0.040427703 0.62607324 3.08073 -0.24804008 2.2484722 0.39442062 -1.4787905 -2.4731367 0.29845244 2.3786318 0.41821712 -3.9370494 -3.6704037 -1.785561 -0.49903947 -4.0895476 1.747923 -0.6788817 2.6683226 -1.351214 -1.9389662 -3.384867 -0.43367773 0.13032022 -1.2098094 0.469342 3.561814 1.93596 3.974244 1.647168 1.6115265 -3.9506607 -1.8753519 0.4503272 -2.8216624 4.9011064 6.342089 -2.223928 0.19866 4.262021 0.93529356 -4.1835113 1.9461932 4.9816127 -0.2607441 -0.32772368 0.6982438 10.006929 -0.6955476 -2.2887 0.18466353 0.33996266 4.325292 6.9101853 -8.037394 -2.9037042 3.0322938 -1.2752788 1.5285082 0.57081383 -1.3953147 -5.5047812 1.2620723 1.1711831 1.7620918 6.2226005 3.7852407 5.1349697 -0.34565064 -6.368142 1.2446799 -0.98368806 -3.4323092 0.31076157 -3.4012382 7.500649 2.813442 -3.1940176 1.2879956 -0.17466149 3.5562427 2.1512597 0.7862929 -1.4862918 -0.4301381 8.769122 5.5356884 -4.9925585 -6.146196 2.6530085 -2.6414626 -5.996356 2.3483043 3.9869564 2.5811746 -2.7726176 -0.018684566 2.855262 3.3003993 4.863602 5.3627496 2.1108458 -2.4719098 -1.0775592 1.1920393 3.3479903 2.646564 0.981508 -1.9277526 -4.5517325 0.9680572 1.4316337 3.3294663 -0.39836463 -2.3376563 2.284577 0.7681704 3.1997254 2.4031718 1.8042533 0.42510092 0.34327817 -1.4920365 3.9166596 -0.004627526 -5.4329863 -2.0165133 5.5505786 -1.0571053 -1.804109 3.2156725 -3.6068847 4.085461 -7.678466 0.14565206 -3.0628085 4.401341 -3.818243 3.3036537 1.2856426 2.6209292 -3.902086 -1.474752 1.0490584 -0.183063 3.1703043 -0.3113634 -3.131848 -1.3341804 -0.72542894 0.17151669 -0.46287537 0.4802286 2.1765242 -3.2341585 -0.6154988 -1.2421689 -3.4829056 0.32471928 5.4353366 1.4268022 -2.6800973 2.7984445 -1.1051253 -0.72939366 4.079008 -2.590051 -0.7216154 0.24257094 0.99477893 -4.639516 -0.24070443 -1.2681007 -0.41757455 1.0007253 3.4148123 -1.8923192 3.3544965 -4.158847 -0.9451741 0.10481858 1.6534424 3.529705 4.336479 3.2505405 -2.2484293 -2.688581 -1.5512648 -1.9146335 -3.7952263 0.33497357 1.6434828 -0.16031013 4.5778694 -1.1117597 0.07581247 0.032908916 3.5858903 1.2000271 6.5169296 -2.4385974 4.3198547 -3.5924797 -1.7241925 -5.2464957 -0.033005897 -0.91534525 5.462216 2.955793	(-)-threo-isodihomocitric acid is a tricarboxylic acid that is pimelic acid carrying an additional carboxy substituent at position 3 as well as a hydroxy substituent at position 2 (the 2R,3S-diastereomer). It is a tricarboxylic acid and a secondary alcohol. It is a conjugate acid of a (-)-threo-isodihomocitrate(3-).
71581193	6.485195 22.136612 4.4468617 -8.776214 8.496749 -26.603245 -3.2353954 17.41177 3.219933 14.010136 16.119343 -18.268562 -1.5858364 7.313728 4.8759375 -9.158102 6.142138 0.94216305 -36.759796 14.3849125 -22.373566 -19.738071 -18.169243 -21.529016 -17.037537 9.630667 4.632558 20.54073 -9.472427 -15.919947 0.8302063 -2.0518982 2.5143082 18.306776 21.464912 10.321297 1.5674504 24.475775 -1.2483518 6.1648264 -13.937325 -2.315714 -5.5790253 -8.378231 -23.473867 -0.37050742 5.9564595 1.9599457 -1.8700392 13.841124 22.461233 1.6932354 14.0174465 12.864102 19.984821 -8.1909685 4.321919 -0.76744163 -7.816842 -14.785893 3.857816 -17.685677 13.359149 22.111929 -2.2055686 -0.80916196 5.607985 0.7505902 5.999569 3.805204 0.32491153 6.90131 -22.835451 12.439977 -1.6980916 3.5349393 -17.614254 11.981877 6.0636716 7.146592 -12.023087 -10.042908 -0.2606657 12.068742 3.2374957 -4.0876966 14.704779 7.8426905 21.750107 -12.194162 -3.443809 0.8554319 9.078398 3.1615653 -5.2373047 -0.39600694 14.268564 -2.95672 8.218988 6.2427278 12.781914 11.24162 -14.162821 -2.9200268 -4.026725 -0.23651758 1.4129975 2.1317317 8.054042 25.781603 -20.002113 -2.1714554 -15.435611 -3.2149696 14.477205 -3.8612795 -3.489087 4.396852 15.738547 17.04144 21.452095 1.1258401 -28.889486 -0.99069846 11.945221 -26.235147 31.279745 19.670826 -4.367661 22.464443 18.31045 -1.5953066 -19.863993 21.384361 29.566479 -1.7307389 9.080487 1.9556944 32.88898 15.248098 -5.2531548 -5.379741 4.250166 18.774752 32.18587 -28.773363 -8.736445 30.14384 -26.921148 5.3420973 17.700838 0.07887043 -26.701834 5.998605 -10.179254 7.5807047 23.087421 25.404667 29.724756 -12.0278845 -17.89691 1.7393962 -24.694666 -13.041591 11.727587 -10.524874 33.563404 14.926927 -17.170513 0.9235722 8.213243 16.33058 12.118023 -6.1830125 0.08440011 -6.2466316 30.469313 11.998772 -8.086983 -10.819974 2.056253 -2.3600557 -9.20162 -1.0772572 18.93174 3.9841337 -3.053866 -3.964739 6.087828 2.6290507 16.704233 17.393082 1.6359907 -4.9135327 -5.019096 8.595989 3.035925 -0.5064521 -0.4954551 -1.5217721 -10.643986 -11.07033 13.771753 17.323135 4.1960654 -0.32047313 2.5760958 -3.7564728 12.183339 13.909995 3.4618282 4.208435 2.6706266 -0.1028053 0.5037426 11.981498 -9.363139 7.683197 16.183262 -3.9138417 -5.423645 -6.0187144 -9.304346 10.630242 -24.916567 -9.322939 -8.666814 2.6700895 -1.5406458 1.7822362 -0.26492205 13.487762 -9.404696 -7.4963574 0.23745622 1.8184237 22.653904 -3.341105 -5.8063745 -4.8805885 5.5733867 -1.0823056 0.59421605 -6.444357 14.934802 -0.43356752 1.832952 -10.48326 -6.0626216 1.5453786 17.144304 8.08974 4.541785 2.5442712 -2.6242948 6.699338 7.3797445 -23.679186 -8.405427 -3.73952 -2.4704893 -12.015436 -4.489198 -4.78967 9.243545 -3.407639 9.165017 -0.7273093 12.648545 -7.914672 -1.7242123 3.7020378 12.297816 -1.6636009 23.093641 10.4923315 -5.792247 -15.590988 3.402021 0.12577842 -1.1068153 -6.9243546 -8.734369 0.20578125 16.56378 -8.435939 0.70818186 -6.580805 11.67595 -3.7100983 17.384924 -3.35698 18.124554 -6.973209 3.449529 -22.482248 -0.1237436 8.13722 8.577141 10.053078	(R)-3-hydroxytetradecanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxytetradecanoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a (R)-3-hydroxytetradecanoic acid. It is a conjugate acid of a (R)-3-hydroxytetradecanoyl-CoA(4-).
10247837	-0.35386208 2.3640041 -2.974077 -4.7991033 -4.953314 -5.5463405 -3.7045147 3.349331 0.69072825 5.425368 5.8637347 -6.493131 1.4876813 7.6829057 5.909164 -3.4606593 7.3673973 -1.2467458 -11.780858 -1.1087996 -0.8533113 -8.585476 -3.3019419 -6.703023 -2.3947802 -1.1078354 1.1079019 13.368779 -2.6935678 -5.209508 0.38359717 -1.7428083 3.591926 3.9042172 6.0729337 4.520211 1.3036864 4.396553 0.7812835 -2.2660086 1.2049748 1.3202802 2.0615098 -9.2739935 -2.2223003 -1.1978263 3.3692725 -1.589653 0.5848135 6.883652 6.2307925 -4.373027 6.5908747 6.8874726 3.6725452 2.387038 -4.7290473 -1.9181318 -1.7185162 -4.4964623 4.342015 -5.1946964 -0.75325716 7.8492823 -4.3302903 0.4990602 3.4756389 0.37165776 2.4748683 1.3820444 2.9640994 2.0165877 -7.938032 0.27041614 -0.6373968 -1.7662325 -6.8906837 6.1984673 6.7963953 1.428395 -2.503737 -1.5093813 -2.4773455 3.9019086 2.3986497 -2.5568588 0.35109618 -4.131804 7.2180324 -1.8206685 -0.38459048 -1.6892154 3.2756872 0.10871443 0.75781095 1.2800251 4.0067177 0.971146 -2.225528 -2.7894428 1.747039 -6.8353934 -8.141954 -2.3094258 1.6230987 4.2333574 -1.3881279 -3.6301608 2.4560258 3.106733 -3.1120553 1.1209584 -4.6110625 -3.1230767 3.2707093 -5.129448 0.23570901 2.432059 4.83875 11.227347 5.2920837 0.93047976 4.121175 0.83811504 5.361732 -11.1140585 8.571558 6.3265257 -3.9668713 7.1192636 4.0625052 1.4941382 -11.065161 4.788563 11.333234 2.79907 -1.2741793 2.2529926 12.785213 10.807799 -7.005094 -1.6277921 -2.4817 5.02761 6.260371 -15.664026 -4.4159274 1.5562338 -10.676103 1.8528185 -1.14797 -2.982383 -13.897612 5.3052006 3.2686644 -0.74780804 6.528846 6.0102587 9.040562 -7.008881 -9.025743 1.4873768 -1.4281844 -7.5595145 1.3610435 -1.5934544 6.6107144 7.4481397 -7.1288605 -1.290977 2.6847863 8.319325 2.6596556 1.2726495 -3.474765 -2.5808442 6.8192635 8.43087 -4.4389915 -1.2862265 1.9587986 -0.4597505 -9.602784 -2.1824238 6.0543947 0.98085266 -7.9943557 2.0585988 0.84051645 2.1505413 4.5697126 5.3054414 2.3845713 -1.1295941 0.31932095 -0.38485575 7.4930305 -0.6736557 1.5479702 2.4404302 1.144716 -2.5409145 2.9791641 6.069274 -1.3754973 -0.04420356 3.608861 -5.061925 3.4988272 2.2019124 -4.4831605 5.325495 -0.21853772 -7.660164 5.07682 0.6926615 0.86741483 0.19203693 3.8662643 -1.3547829 2.5943704 1.0391489 -7.45681 2.7076855 -6.8324084 1.1252474 -0.41127726 1.163265 1.6830624 0.4692735 3.3879447 6.014677 0.066557884 -4.881691 1.0620096 1.1262159 0.9939791 -1.714964 -4.910027 -6.767334 -0.6632442 -0.0045021474 -4.1393366 -0.38182747 -2.2573936 -0.2671853 2.5674424 1.4111487 -4.96592 1.2225178 2.5529993 3.9950392 1.2865442 1.4067436 -0.65781164 -0.93957686 4.960336 -4.601211 0.037668765 -4.4394426 -3.4346137 -7.0340633 -4.7090774 1.9066043 -5.7957444 2.4686267 2.5030835 2.737107 3.1528583 -0.44669607 -0.5086669 -3.3946395 1.4146966 10.711284 5.7472606 0.46268725 0.047549218 5.495173 0.73453593 -1.0389587 -12.594168 2.9864557 -4.792644 2.3866436 4.924037 -4.9120836 -2.0740964 0.09227824 10.110407 4.840663 6.588921 0.9508234 9.274536 -0.012944475 -1.6022999 -9.196812 2.660482 -0.05200529 4.232094 5.418438	Myrsinoic acid C is a member of the class of chromanes that is 3,4-dihydro-2H-chromene substituted by a carboxy group at position 6, a hydroxy group at position 3, a methyl and a 4-methylpent-3-en-1-yl group at position 2 and a prenyl group at position 8 (the 2S,3S stereoisomer). Isolated from in Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of chromanes, a monocarboxylic acid and a secondary alcohol.
644225	-2.3173406 4.152226 -0.8842698 -2.7463593 0.5699199 -6.4806275 -2.2853196 2.8498685 -2.9807334 0.2996513 2.28338 -3.7137382 2.1160023 2.5354905 2.2036743 -1.9883587 1.5705701 1.3450098 -6.6943955 4.565466 -5.003067 -3.323222 -0.22345856 -5.662952 -0.45699906 -0.5024873 0.9790464 4.421951 -2.7623186 -4.392177 -1.8921933 -2.7251928 2.5429618 3.082361 1.2476302 4.4842463 1.4457042 3.7129862 -0.92486846 4.170164 -1.6046808 0.8488132 0.77516043 -2.256218 -4.305048 -1.679025 4.0907283 0.029749148 -1.2526623 3.682212 4.6029625 1.4310713 2.8149893 3.030332 0.61754125 -2.0022764 -0.5332896 -2.9411838 -2.8135831 -1.0548797 -1.6484137 -0.7581552 1.93978 2.2747798 -3.639501 3.3842878 -0.52124465 1.3139265 0.029934527 1.174026 -0.41669014 4.3978467 -3.2911105 -0.67824733 -2.1755254 -0.8247874 -4.254307 1.8600622 2.434198 7.176841 -0.3330332 -2.1506386 -0.24125613 2.6443293 -0.6260632 -1.7701349 0.99464905 0.2074254 4.0123982 -0.41846976 -1.052877 -1.2474917 -0.97750103 3.2250125 0.26172867 1.7872219 -0.49365264 0.049961567 -6.384142 -0.7166349 -1.6661884 -1.2380598 -4.656005 -3.2314808 2.4049225 -1.7554727 0.22149825 -3.8194594 -0.40209174 2.5464716 -1.3055048 -5.3841662 -4.763182 -0.43175957 3.378986 -3.576644 4.7394657 2.8194032 0.84400886 5.7490892 1.6033094 -0.79467237 -4.379824 -0.56651527 5.44481 -5.349426 5.449271 5.5892544 0.9731486 2.7237737 7.5616217 -0.028082296 -6.5790315 3.828051 5.7308574 1.270422 -2.5424054 -4.5002704 5.3326283 4.421837 -2.6689882 -0.37150458 0.09916419 4.7700076 8.602718 -6.6465893 -1.041232 1.5163348 -5.469987 2.1710105 5.06021 -2.3694837 -9.385971 1.4872316 -0.9315098 -0.7855231 4.8588247 0.15452908 3.5668168 -6.0079594 -3.645284 0.71816766 -2.7392254 -4.9093504 2.504315 -4.991755 7.5334907 3.13485 -2.9064372 -1.4512985 -2.4014297 1.1056702 4.415731 -0.20445324 1.7954452 -3.2438648 4.792201 3.078113 -5.425412 -4.7782536 8.2986 -1.7273171 -3.346347 1.0508525 5.3974814 0.39475906 -5.552143 2.837007 -0.7937801 1.5451726 8.038249 1.2430121 0.68808484 -3.003139 -3.938131 -0.40957665 3.5831099 0.9011229 -0.7899377 -2.177533 -1.3482027 -7.0060973 2.6473641 2.3520834 -1.5661082 0.41672176 2.9648542 0.2738268 4.851823 3.758317 -0.28045696 4.232163 0.8599978 -0.51897246 5.0612273 1.3899739 -5.091959 0.69333655 0.70588017 -1.9997184 0.65540254 -1.9334018 -4.491335 -0.40871856 -7.5075316 0.9357444 1.4449327 0.07974009 -0.73312706 -0.6298359 1.0949727 4.540941 -1.4730028 -1.8106897 -0.35996914 0.03771612 0.78289217 0.11810083 -0.25058907 0.39113814 2.0529842 -2.4103627 -2.3480322 -0.6194314 0.6480664 -3.4729798 0.9208993 -0.028056681 -3.4621465 2.7177715 4.0580463 4.0752897 0.46945372 -0.06461564 -4.6892157 -0.34649652 4.7150645 -4.3906384 1.6832227 -3.3512998 -0.25193468 -3.64588 -4.2579427 1.6373621 -3.8421385 -0.37571755 0.6666776 1.4258018 1.9251566 -0.05550325 0.82656133 -0.65393585 1.7142763 7.510673 7.4866967 -2.8715503 2.0730124 2.544172 -1.9835175 -2.216582 -4.898523 -3.5588403 -3.038478 4.5737085 3.744535 -3.0856264 3.055473 0.36712372 4.51393 -1.9187491 5.8326693 -0.41825113 5.4779315 -3.5236588 -0.18399447 -3.1750922 0.421525 0.30010456 2.9302197 3.0142834	N-(indole-3-acetyl)-L-alanine is an N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-alanine. It is an indoleacetic acid amide conjugate and a N-acyl-L-alanine.
49852304	2.3508928 7.731739 -0.9054651 -3.3109086 -2.6076882 -4.6542277 -8.85523 1.0646566 -2.9182587 4.7576456 8.500717 -5.4993067 1.5079197 10.513606 4.1104746 1.0591062 6.4770555 0.043048486 -10.058486 6.731374 -5.897747 -2.6805537 -4.8764997 -5.472147 -5.3642936 -1.095058 -1.4436654 10.219423 -2.611688 -3.63095 0.82049584 -0.48969704 1.6849532 5.5436006 5.2291064 1.0250232 0.93186957 4.813609 -0.58974975 -2.4699693 -3.7930562 1.524933 4.663543 -2.7631612 1.043814 -4.3191066 6.460933 -4.58782 -1.4701583 2.9559817 7.67867 -3.883367 5.0055065 1.8799961 0.14637482 3.1556091 -3.1024659 1.2919222 -3.9904952 -0.63682085 0.7963888 -1.9683425 -3.5352418 9.923741 -1.238718 -1.218292 -0.31988725 -0.9291271 1.2400141 0.5591055 -1.9602059 3.0685353 -2.4356496 0.88856864 -0.06446134 -0.40628588 -5.997443 10.067896 6.758229 7.889133 -0.71416724 -2.2831795 2.0509403 4.7179794 -1.109792 -5.246021 1.2947775 -4.6862593 11.978293 -3.9151695 -0.6653624 -4.9432893 -1.457914 1.2110124 -0.4422896 3.7074566 -1.0085794 -0.62523305 -4.6571236 -0.16416083 0.05844613 -6.105339 -7.5321093 -2.7251122 4.740113 3.4377785 -2.0920668 -6.68954 -1.4850725 5.3590302 -4.305296 -3.1612887 -1.0803442 -1.0211917 7.9553504 -4.5895615 -0.9596914 0.82534444 5.4626894 4.9560757 1.6443422 0.19584501 -6.8231177 -0.37041572 9.014018 -9.260756 7.527103 4.474849 -1.9504658 3.008895 2.5450382 -0.1965577 -10.094553 1.2378042 9.021732 2.4337504 1.1584984 -2.3646708 3.7883992 5.382602 -3.1727452 0.7881268 0.3945566 3.7545137 6.0205407 -5.717261 -4.047544 4.096181 -6.3793178 2.9126508 3.5473619 -1.3282211 -11.659761 2.2843533 1.027595 0.080746755 3.2938154 3.42226 3.4269757 -6.3959427 -2.310402 0.44800785 -5.491425 -2.7201397 0.7879361 -3.990517 10.2291155 4.4859014 -2.9495234 -2.1130838 -2.070924 -0.12748152 4.064944 -2.9124694 1.5899423 -1.8881334 2.6197102 1.6534741 -3.0945692 2.322172 1.8917565 1.9851612 -5.237027 -1.8277756 6.7072997 -1.658993 -7.1411805 1.4351715 -0.5103504 1.4422517 9.8173895 1.5885384 0.19617896 -4.1955237 -1.9461644 0.5035128 4.5954194 -2.0374527 1.9404815 0.96854067 5.7488256 -3.6317246 4.8185406 3.2239711 2.4751892 2.8153143 -0.5681044 -1.9619925 5.3828287 5.7500615 -0.72029614 5.0867786 0.7968483 0.48524272 5.5325227 2.380892 -0.22595003 0.5823267 -1.2152294 -0.42856368 6.201312 -9.884839 -3.5262656 -2.7166324 -6.9978924 -2.2920105 3.079676 -3.426908 2.1988463 -0.2647247 1.3748171 5.9221177 5.2597165 -2.377506 0.86043906 1.7079958 -0.9033716 2.226652 0.20694628 -3.0679586 0.2405746 -6.6603694 -2.1697564 -0.08758341 -2.8443933 -1.7809472 1.7110722 1.3150305 -5.2394853 -0.25351188 2.4453466 3.8211694 6.4587483 0.22823822 -1.5685841 2.0411236 3.7841036 -6.5204787 0.48483145 -3.795631 -3.8622243 -0.030759186 -7.461412 1.8503084 -8.306098 -1.5384779 -1.141573 -2.204566 4.6519494 3.6551318 0.5773344 -3.3508625 -1.5191675 7.517108 11.80742 -5.1838193 3.3143048 3.8847191 -1.2553732 -4.8744793 -8.998441 -8.0562315 -6.655024 6.4578977 3.746765 -6.2610116 -1.8951662 -1.7937036 5.32783 0.3494423 2.0726168 0.7122901 11.472491 -2.7235916 1.0853199 -5.4531126 0.76999843 -1.3396541 0.59084296 4.253197	3-hydroxyquininium is an organic cation that is the conjugate acid of 3-hydroxyquinine, formed via protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 3-hydroxyquinine.
54675762	-1.3665345 7.109469 -8.387142 -4.6227403 -5.0988936 -9.667033 -4.7230806 3.0568833 0.9393648 6.0768623 7.3318844 -11.003259 -0.7287469 10.398717 4.2148128 -3.4308717 9.288362 -0.92942756 -18.473732 3.5844493 -0.7923596 -11.616932 -4.6394033 -1.6277676 0.2460939 -1.9384758 -0.52284473 10.788017 -1.5572442 -11.009259 0.4688728 -2.162017 -0.18753095 8.047101 6.4189997 2.9156003 -4.4761567 7.158165 -1.7889985 -0.49536073 -4.4723134 3.6951563 4.1149764 -11.068591 -1.7224382 -1.938058 3.8078394 -3.8244245 -1.7242385 6.187667 7.70052 -4.7830772 3.7329159 4.3889666 -1.4425834 6.270525 -6.470261 -2.6130621 -4.550612 -2.3187928 -0.109398946 -0.93111384 -4.3238645 8.169281 -7.0350027 0.51399225 5.6818438 7.729693 -4.8483663 5.879867 1.4613081 -0.024569478 -7.333369 0.3049369 0.6027418 -5.9635806 -5.23486 9.653315 10.117033 13.716656 -1.4097815 -4.987245 -3.1710942 7.046446 1.4743426 -2.7987638 3.2440197 -2.7841177 9.4972 -6.871513 -0.5053454 -1.5190035 -3.7484565 -0.2820242 -3.7663908 4.825534 0.63296276 1.3176597 -4.1217165 -0.36511987 1.4677811 -11.731154 -12.33285 0.15889552 8.771629 2.104291 0.34367412 -6.1979504 -4.6038527 1.2301216 -6.9185023 -0.7788209 -2.9157345 -4.556147 12.069619 -2.435878 4.5810776 -0.43308204 0.9419609 10.446705 2.7111742 -0.7896845 -6.966359 0.09625673 6.900216 -10.02177 8.590881 5.2163033 -2.7709908 5.8554125 8.7022915 -0.5426981 -12.381277 2.2311692 15.610773 5.294177 3.2106187 -0.011303723 7.9322658 11.054387 -5.0158286 -3.3089743 -4.996567 1.9640826 7.157132 -4.5644364 -5.6885047 3.5395198 -8.777623 -1.6233639 7.1894307 -3.8173175 -18.358406 4.1664796 -2.0522993 -2.3544066 9.46157 1.7295402 -0.831784 -8.522066 -3.6598651 2.5614634 -5.8636985 -3.0745153 3.1158817 -6.47665 17.1821 7.161285 -6.831757 -6.378539 -0.8949075 4.6670747 7.534716 -0.6759113 -1.5955122 -3.7144775 5.508491 3.8282685 -5.6768856 4.434359 0.87641907 -2.2838407 -12.014527 -4.764053 2.5948937 -4.355284 -9.662031 8.593388 -0.5390133 -0.1480136 7.102002 4.1818004 2.4046423 -0.3190539 -3.934313 -0.7387946 10.249216 -1.8688034 -0.0652125 2.7518723 1.1730956 -12.092628 1.7745286 6.817355 3.7669349 1.677001 4.723668 -1.8984172 6.380196 4.947076 0.78394616 9.14952 1.7902862 -3.2773995 6.740696 1.7938752 0.122719765 5.665432 -0.57559323 1.0901954 1.1510941 -9.537104 -3.4431794 1.8092047 -6.2109146 -4.432829 4.3230515 -5.5172353 1.18906 -3.65687 6.1453094 6.4663177 1.8674927 -2.547017 -2.8804903 3.1837366 -2.2963276 -2.9982824 -0.06727502 -7.8449297 -2.0667913 -4.4793043 -8.638018 2.1106038 -4.0410438 -6.5681553 2.5296328 2.9832966 -0.71638083 -3.374269 6.6891847 3.2436457 -2.157407 5.7618117 -1.3913878 3.621785 5.173167 -4.906227 5.1565967 -3.7500367 -1.0796884 -8.498724 -6.2754307 1.9114985 -5.005259 1.2559574 4.0822887 3.299391 2.5688717 1.307702 2.9230134 -4.323388 -0.37961465 14.894341 7.829882 -2.8687503 2.0358605 8.81087 -0.63031846 -6.553993 -15.225816 -8.363925 -3.8028042 6.3998065 3.6925428 -8.225034 -0.18203236 1.1112641 11.139207 3.013321 1.5809294 -2.3488843 12.389782 0.5705931 -1.3821423 -10.889773 7.9192605 0.5622348 6.795596 9.388578	12-dehydrotetracycline is the 12-dehydro derivative of tetracycline. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a tautomer of a 12-dehydrotetracycline zwitterion.
5377655	4.8903995 5.7437296 2.9038045 -10.797472 3.0462072 -5.18956 -4.8631096 8.693489 -9.222778 6.178109 8.782403 -11.919693 3.2225 -5.0981374 -2.7770581 -6.6362786 -1.1454871 10.111244 -13.166033 -2.3467696 -6.535193 -3.96113 1.6299503 -19.98748 -3.764392 11.57978 0.44477758 13.820843 -9.489055 -7.7362976 1.8302168 -7.620677 -1.7897463 8.292539 11.330678 8.587028 -7.787461 21.823442 -3.63942 10.919127 -2.6273825 -14.536118 -0.86837184 -3.6378808 -14.875329 -0.0995697 -4.2154965 5.075553 -0.98796105 9.51646 10.864294 5.9041266 9.251844 8.568089 6.026417 -12.171254 1.9140282 -2.857424 1.6060238 -4.7024674 -3.239691 -16.564865 0.10091225 19.779577 10.775634 1.2114094 -1.917317 -2.9650683 6.021835 -4.071008 -0.2387256 -4.5176544 -6.840396 9.366926 -2.9674523 1.5798438 -1.3260283 10.103482 2.4794483 1.3401853 -10.414399 -1.7199736 1.3650306 11.360118 2.9047513 -0.026051808 4.4784775 4.1450906 19.215681 -10.498357 4.700127 10.881827 10.076043 -2.6001096 0.9630733 -2.8441477 2.50028 -0.7107386 9.645538 12.069986 7.9521646 7.2354283 -7.342385 -0.41847408 -14.77675 9.466976 3.6452734 1.571524 6.2351246 14.651182 -7.1504636 9.799257 -13.377087 -2.9098792 1.087899 -0.49555892 -2.92561 6.5640283 9.5744 15.079975 18.713104 5.571807 -8.456106 -0.8133718 6.4822106 -24.409103 10.640696 16.268564 2.0810556 11.020307 18.45794 -12.689408 -5.5582237 6.57549 10.496802 -3.7786434 7.6542797 5.156385 19.70902 0.1286052 -10.9396305 2.7491627 0.19949055 6.8171835 16.017567 -23.756563 -8.265545 16.704676 -13.245853 2.0268695 4.0051756 -0.27949905 -10.083109 4.526975 -8.87371 6.0766745 8.144562 16.067184 23.172716 -1.2897496 -16.105827 4.067226 -8.971213 -11.30901 12.770569 2.533539 7.5716724 15.88871 -7.470457 11.960748 7.229718 13.806455 -2.8589828 2.3678715 -3.832396 -0.8047731 20.560598 7.221672 -19.453295 -19.400284 1.7407147 2.914468 -6.7750745 1.6082679 11.380822 7.3620663 -3.5416515 0.8710709 7.930537 14.023434 2.3605704 20.035688 -4.666268 -0.5969368 -0.1960704 2.2519212 2.0488424 11.093555 8.863457 3.7300723 -10.54383 -1.2027078 4.969594 4.8922696 2.5822642 -12.615034 1.0601444 0.08905774 -0.17446256 0.9021635 -8.284712 -1.1696475 9.578507 -16.025417 1.3582921 -2.6095045 -10.067625 -3.8979554 13.293128 -5.536863 -5.65202 10.492609 -9.078238 7.2400637 -28.780378 4.4412055 -8.205141 -0.5376298 -9.953199 11.168607 0.83126867 2.8199866 -7.9006357 -7.7089705 0.958617 1.7668651 18.196495 -0.058780406 -7.0911474 0.8498417 -2.049652 -4.8710256 5.811007 -3.7062857 3.8144536 6.277609 4.6119494 -3.5596066 -6.438524 13.194104 9.303427 -2.3751516 -1.826682 2.7087665 2.838461 -5.2922277 9.842255 -11.591608 -11.340165 -7.7273464 2.9145622 -8.727348 -2.2153862 -7.6562624 9.374163 -0.040373877 0.8496225 -10.864616 11.461158 -4.416246 -8.858607 -7.0617194 2.5418036 3.9716613 -0.49875727 17.888546 -6.7392044 -6.344313 12.334201 -7.27488 -8.962558 -0.9229546 -5.7092805 -4.167981 13.053735 7.9108863 3.3787181 -2.9236143 10.086308 10.319034 12.106905 4.7479215 8.76397 0.48069385 7.0091624 -9.778728 9.555348 -0.5523565 5.4862247 7.9353275	Palmityl oleate is a wax ester obtained by the formal condensation of hexadecan-1-ol with oleic acid. It derives from an oleic acid and a hexadecan-1-ol.
12035	-1.2464621 1.1758639 0.21522756 -2.577322 -0.9815498 -4.986085 1.1630071 1.0828073 -0.8833668 0.95091325 1.7780209 -2.3847535 0.17541449 -1.5594945 -0.4069442 -1.4059775 0.032832995 -0.7579768 -2.9740171 2.6122928 -2.885674 -2.9798336 -2.550113 -3.261322 -1.3373985 0.6386343 2.301937 1.4144068 -0.7709299 -2.9550147 -0.18989404 -1.6092838 0.8493433 2.8851418 1.5161508 2.23562 -0.3261169 2.4633613 0.7619899 3.878807 -0.6635041 0.53336763 -1.1735713 0.07285009 -3.187391 0.15156895 -0.39974225 2.1008098 -1.5315291 3.1732655 2.2066674 0.96872383 0.13139166 2.4845576 3.3212852 -0.029960163 0.8118528 1.763473 0.06614479 -0.82757294 0.72200805 -1.1521025 3.2022734 2.0723178 -3.741626 2.540476 2.0548408 0.9348669 0.6540115 0.36782777 0.9784362 2.3538704 -4.234153 -0.46295154 -1.7767994 -0.6439481 -3.118289 -0.87837255 0.06264433 1.6555135 -3.3484106 -2.0412545 -1.8543473 2.871488 2.501208 -2.3199658 -0.14109218 1.9537034 1.3058051 1.3471407 -0.5025196 0.9062781 -0.8571745 3.286213 -0.8426746 0.4415393 1.1790813 -1.0312299 -1.5082269 0.16865242 1.9987497 1.117318 -2.0305784 -1.8598661 -0.5650574 -1.865057 -1.6459205 0.7059091 -0.11897738 2.9554148 -1.1293775 -1.3546636 -2.8085215 0.52195954 0.29928678 -2.05121 1.3408549 2.7167065 1.1699672 2.7780473 0.93507946 0.20675771 -1.3782096 -0.5550101 1.2230632 -2.6082234 4.7487993 3.956451 -0.5342647 1.5100849 3.03286 1.4728682 -4.244822 3.9664052 3.1802819 -0.683186 -1.1120552 -0.7370187 7.185656 0.82183105 -1.4478451 -0.95633817 1.3240631 3.2630317 4.726456 -5.1465187 -1.4396759 2.7674866 -2.8942716 0.5568691 -0.290573 0.21927227 -3.0552096 1.7494702 0.5359312 -0.4033969 3.9158201 1.5443745 3.897869 -0.94936717 -4.267892 -0.20240928 -1.8240503 -2.3371012 0.5916369 -2.818242 4.340772 2.078775 -2.6789925 0.20822242 0.16730703 2.1960115 1.5268714 0.5385737 -0.78492284 -1.4119493 6.6596565 5.35605 -3.5759025 -4.430227 2.2750645 -1.723275 -1.8019257 2.3438613 2.6779583 1.2024128 -1.6945584 0.31944978 1.6370789 1.4744618 4.082181 2.825941 1.2689143 -2.0861566 -1.2791854 0.96277964 2.235239 1.4225249 1.3353156 -0.2892873 -2.7057877 -0.9245243 1.6074398 2.9903178 -1.2033733 -1.3795518 2.3173726 1.2266662 1.1122047 2.0834455 0.6076475 -0.0081662275 -0.043550655 -0.40291148 2.5485828 1.9616882 -3.3268738 -0.77745265 2.3761592 0.3233723 0.24748099 2.8638167 -2.6159947 1.9998754 -4.230648 -0.041077845 -2.3537426 2.5593913 -2.5262399 2.6592412 -0.4047016 0.66810113 -3.9080508 -1.0986769 1.4722289 1.0970683 1.3214426 -0.00911488 -2.2815084 0.08084345 2.3375742 0.6745361 -0.49526352 -1.0391495 0.80799156 -2.0340886 -0.6324716 -0.9313549 -2.602752 0.9611868 3.2943542 2.253654 0.16035718 2.6077332 -1.6195328 0.17090699 2.4145386 -2.7693605 1.2588409 0.28755614 -0.39956757 -3.1202145 -0.29304698 -0.9669253 0.10069232 0.37934774 2.5887876 1.9668745 3.132339 -2.5025544 -1.2253628 0.39871612 2.5346043 2.5875576 2.589538 -0.1583455 -0.9767924 -0.043628626 -1.5276202 -0.07904523 -2.4290164 1.053154 -0.163255 0.2799657 3.1860313 -1.5950142 0.45315635 0.38608736 1.9762369 -0.5746168 5.7058907 -2.5788255 2.8934941 -2.1628537 -1.9982615 -4.026225 -1.113104 -0.28097168 3.959653 1.5966475	N-acetyl-L-cysteine is an N-acetyl-L-amino acid that is the N-acetylated derivative of the natural amino acid L-cysteine. It has a role as an antiinfective agent, an antioxidant, an antiviral drug, an antidote to paracetamol poisoning, a vulnerary, a mucolytic, a human metabolite and a radical scavenger. It is a L-cysteine derivative, an acetylcysteine and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-cysteinate.
49852353	-0.5486844 2.8387487 -3.457472 0.9506538 -1.3071183 -4.2482615 -4.1962256 0.65000325 0.64596903 3.3191853 -0.20517388 -2.9590764 -0.44972014 3.7057536 2.2882452 -0.0007837117 1.9910389 -0.36803925 -5.4167657 3.4486713 -2.2129664 -5.557939 -1.7492626 -2.0288064 -0.30001664 0.61755866 -1.2085855 2.592423 -0.60041136 -3.5607185 -0.76311725 -1.5783854 1.5772457 3.839311 2.5557995 2.294823 -1.5286894 2.5460033 -0.6123012 1.7666267 -1.9287688 2.4436777 3.4137888 -1.1031896 -0.6431695 -1.3946564 0.87887394 -0.9288137 -2.1544187 2.9300036 3.969831 -1.5668188 2.9432223 1.113195 1.2565784 0.9575178 -1.1503395 -1.377559 -0.8914241 -1.0392091 1.616132 -2.4667392 -1.5092088 1.9646142 -2.3040931 0.19916049 0.98990166 4.2945256 -1.5040418 0.06683865 1.5971282 2.6674128 -3.4671838 -1.0730256 -0.33493343 -2.6634142 -2.1913104 2.7538826 2.1286964 4.0683827 -0.6475752 -2.6647935 1.1518602 2.2882645 1.3487896 -2.1226406 0.046398647 -0.23050955 3.262071 -2.0580702 -0.67644835 0.24697286 0.5375317 1.3742367 -1.3403964 0.36126658 0.079749495 -0.9269144 -3.3541636 -1.6448909 -0.3725615 -2.284092 -3.6344147 -0.6685507 3.986157 -1.1458025 0.46836913 -2.3152702 -0.94978786 0.90910953 -1.7122656 -1.165457 -2.2097197 -0.10168104 3.5176363 -0.7522189 2.3833513 0.34216636 1.97176 2.0806575 2.0557246 -1.5828801 -3.5906348 -1.5901582 2.2686143 -3.012802 4.638931 1.6727028 -2.2743647 1.3534234 3.92646 1.7216213 -3.1543665 1.4707057 4.7749143 2.3446746 1.083126 0.25708157 2.4106982 3.763833 0.098476544 -1.1354728 -1.3704882 1.3824873 4.341789 -1.5933871 -1.7974099 1.8088795 -1.9765311 0.41114637 2.9447343 -2.393354 -4.284562 0.31162885 -1.065953 0.70830333 4.712839 0.5542551 1.0697086 -1.852954 -2.1575215 0.029417574 -1.673944 -0.3207338 2.3881347 -2.593411 4.698418 1.5909864 -4.0684075 -1.7777805 0.40545687 0.9575504 3.08433 -0.19417217 1.8847218 -0.7833376 1.7343156 1.5935345 0.023904637 1.1041775 1.1618111 -0.036348134 -3.5395324 -2.5729446 1.8320647 -1.6466554 -4.314094 0.9990437 0.8373425 0.32240278 3.035327 0.28137776 1.1690739 0.9293363 -2.1679363 0.59427994 3.026099 0.02507028 0.22403231 -0.20059952 -2.7260416 -4.7620435 0.51944363 3.0043242 0.018472996 0.734826 2.2173815 -2.1792848 2.253406 1.8641647 0.19440986 3.2388163 0.4676413 -0.85341597 1.9901993 0.30162036 -2.1894362 0.33892027 0.67968404 -3.2206192 0.20348427 -2.4230022 -2.2151654 1.3303366 -3.0084047 -2.5319157 -0.48551413 -0.47440907 0.32444006 -1.5561433 1.4506544 4.289076 1.2027205 -2.1500578 -0.592764 0.84284717 2.2356076 -1.0008742 -0.6358363 -2.5451207 -1.8476025 -1.2621801 -2.2544446 1.4513949 -1.4997307 -3.1939802 1.0951091 0.15083162 -1.809486 -2.5982606 2.7131262 1.5290828 -1.2921197 1.6172034 0.5827417 1.6812699 2.9974444 -2.8522975 1.0471972 -1.2316928 -1.9564351 -1.7492809 -3.2453957 -0.21228746 -2.4175348 -1.7929149 2.1475315 -0.08047168 -0.49842185 0.8312842 0.557045 0.94109684 0.047584563 2.7562606 2.2623348 -1.2767148 1.5077169 1.1301843 0.404786 -0.6759784 -2.3656688 -1.9687828 1.1593359 2.1709259 1.9637213 -3.0808127 -0.48686472 1.112179 0.7684395 0.35293415 -0.05396265 -1.3286955 3.644099 -0.16216224 -0.0070736706 -3.3358476 3.265088 -0.97460794 -0.39323407 3.4567442	2,3-dihydro-3-oxoanthranilic acid is an oxo carboxylic acid that is the 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilic acid. It is an oxo carboxylic acid and an amino acid. It is a conjugate acid of a 2,3-dihydro-3-oxoanthranilate. It is a tautomer of a 3-hydroxyanthranilic acid.
2783936	0.18760265 3.4170673 0.06201567 -0.5987604 -1.486688 -3.9670982 1.2970707 2.569689 -0.64348674 2.6949527 1.572393 -3.2802026 0.5875288 -0.24134368 -0.7853584 -1.818191 1.2685515 0.09708295 -4.631195 2.9981759 -2.9855645 -4.2845516 -3.0115438 -3.0738804 -2.6966426 1.4805751 0.9349648 2.7018764 -1.8533363 -3.1412563 -2.0165963 -0.8395442 1.0826232 2.93287 2.2893934 2.1447825 0.2534147 3.206999 0.61101544 3.7844725 -2.1978996 1.2696298 -0.6518455 -0.7411319 -4.411512 1.6818961 1.181333 0.10263702 -2.079651 0.31814086 3.9658828 0.17312956 0.79574114 2.1504133 3.498975 -0.016258731 0.32568318 -0.79517984 -0.9894317 -1.366601 0.40388483 -2.6642563 2.3402708 3.2192333 -2.494431 1.9798754 1.262058 0.845168 1.8742617 0.621717 1.4416399 3.2678082 -5.211913 0.7242912 -0.4794715 -1.4185956 -3.1203065 -0.31837156 0.37894836 1.5615084 -2.0536547 -2.8543017 -1.0318024 1.0816457 0.542873 -1.9862418 1.3456317 2.2582085 1.9133053 0.09774187 -0.5516839 0.86168915 1.288629 2.2184453 -1.8260474 0.6562556 3.336485 -2.1925092 -0.16206725 -0.967249 2.5822883 1.1415555 -3.0898035 -1.7731271 -1.8372473 -1.5408119 -0.86369205 -0.23242977 0.8651172 3.8748014 -1.4944694 -1.3006359 -2.6781902 0.402658 0.6866482 0.040543236 1.1252587 0.824312 1.0646573 1.840841 1.3354034 0.35935354 -3.9984024 -0.9873118 -0.30338418 -2.0892649 4.605099 3.8748221 -0.39751694 2.468581 3.2639756 0.84989756 -3.8503907 2.105561 3.5578542 -0.15610568 1.6918031 0.35814443 6.7325063 1.1662501 -0.38519284 0.51103294 -0.7742165 3.22922 4.667114 -5.7794294 -1.183947 3.709721 -1.9687963 1.7022468 1.2762945 -0.1280063 -4.846952 -0.44191268 0.6026707 1.8147267 5.285667 3.4126778 4.020916 -1.0067573 -4.454856 1.4224343 -2.445848 -1.8854393 0.37910998 -3.3692024 5.6103106 2.3861182 -3.8621144 0.24280417 0.9817511 2.7929149 2.3209944 0.14044552 -0.3978716 -1.2170392 6.131646 3.3300576 -0.7619191 -2.899472 1.4734325 -1.2845048 -3.3091118 0.2738657 2.5725574 0.803498 -2.1502056 0.25059408 1.0660177 0.07152225 3.5658123 4.573901 2.3333206 -2.1484442 -1.5931598 1.429024 2.9589536 1.0640745 -0.5439658 -0.85205394 -4.795376 -1.3920946 2.399572 3.4916575 0.09132455 -0.4142837 1.5790434 1.1270453 3.1684113 3.543162 0.93041325 0.9767844 0.5572954 -0.63612354 2.2778578 -0.11130467 -3.2711973 0.23898987 4.727207 -0.18030366 -1.6867434 1.6429886 -2.4210234 2.6776743 -4.2444787 -0.2835887 -1.2121681 1.9900991 -2.0424118 0.59996027 0.75266147 2.4666445 -3.140237 -1.2779307 0.3398487 0.52323335 2.3362327 -1.6056411 -1.6450627 -0.96749544 0.6211872 1.0236984 -0.3068188 -0.6622421 1.5997214 -3.3800204 -1.063153 -0.18062061 -1.4422721 -0.34965852 2.8153949 0.613821 -0.52932996 1.6227021 -0.12613183 0.52702934 1.6011368 -2.7365017 0.12078875 -0.21035877 0.09544244 -3.3337674 -0.64010465 -1.5682112 1.1739482 0.010670647 2.6052716 -0.8558384 1.4366571 -2.7341826 -1.3101437 2.3908613 2.933986 -0.20041598 2.8119762 1.0378565 -1.1114607 -2.858171 -1.0466802 -0.18346335 -0.52752763 -0.66000444 -1.0457861 -1.4192789 1.6782687 -1.6179442 1.0303669 -0.12049286 0.72816265 0.12581708 4.062747 -1.8525646 1.1779655 -1.8534284 -0.19910507 -1.9643078 -0.55130774 1.0747347 3.624074 2.0266001	4-(hydroxymethylphosphinyl)-2-oxobutyric acid is a butyric acid derivative having an oxo group at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position. It derives from a butyric acid. It is a conjugate acid of a 4-(hydroxymethylphosphinyl)-2-oxobutyrate.
91825586	15.3445015 118.83524 1.4561477 3.8149283 40.68307 -164.9436 -33.852615 75.812454 90.84651 42.590366 50.812416 -94.74019 -38.995506 120.47533 34.972485 -23.879549 37.918743 -14.304518 -204.28827 90.40269 -82.8993 -77.62165 -117.02109 -40.872334 -81.89378 3.3224142 -23.392017 73.72345 -6.378133 -76.33183 15.148897 16.759882 32.15281 52.171165 125.72783 2.4414282 15.354255 69.415375 18.117798 -47.035618 -60.45937 42.116947 -26.875473 -32.71137 -75.49666 -7.881348 27.748518 16.234308 7.154266 63.542995 96.7478 -28.01775 52.844906 49.60467 81.53464 -34.92954 -23.400421 -25.05528 -68.65056 -47.85777 16.579962 -38.021885 39.204494 53.967625 -55.72675 2.9909947 17.439512 33.836372 23.320232 1.268035 12.262223 22.28264 -92.32885 37.742268 -10.455724 8.436472 -107.35731 93.71583 26.898846 46.411057 -30.925556 -64.39729 12.466683 38.15033 -12.501177 -2.273299 90.107925 37.67426 68.30591 -73.31894 -25.086506 -37.02297 29.909157 1.3072535 -40.122765 -13.645161 68.077194 -18.530453 8.534446 -15.426386 28.936934 19.782864 -104.89032 -2.699337 53.737892 -9.123482 50.003723 -13.557327 21.28639 87.429886 -71.779655 -9.9342375 -27.143625 -25.012848 121.4281 -33.563946 -6.6521025 3.2836366 107.38603 65.634346 95.133354 -12.394035 -161.88934 -13.014034 82.77447 -110.7877 170.47993 69.06941 -30.16528 98.34324 36.86036 28.21507 -105.45392 114.3369 190.18314 24.852144 63.10164 -6.7270026 110.311966 121.22786 10.896026 -30.207306 34.994526 64.57522 167.3551 -48.429523 -37.91185 154.71773 -123.597115 13.862558 113.69402 7.6190076 -159.23631 -5.179945 -30.014975 44.072556 135.16884 92.82916 112.99766 -66.503105 -64.25665 -11.317378 -144.19069 -29.990282 37.085884 -80.698135 224.66489 54.110287 -64.59471 -24.520336 48.711906 18.230291 97.86037 -56.937088 17.906633 -23.793459 88.8952 17.447773 40.22181 42.306732 -30.66178 3.1220021 -30.81519 -38.460777 80.402176 -31.830214 0.745887 -40.746067 6.8455524 -55.91688 107.883675 13.803982 15.628598 -3.4268823 -34.234787 48.69351 -6.721779 -46.6734 -31.130955 -9.115171 -8.443414 -61.747696 56.984165 89.77575 57.979275 39.546993 12.375981 -57.494232 57.199917 73.047325 30.831299 25.21104 -22.089197 61.330147 -14.045771 78.73282 14.88676 54.52392 29.342714 -43.05794 -25.01881 -140.04633 -40.774338 24.33058 -61.552982 -80.35987 -41.192333 -40.377403 42.01278 -41.499454 1.2370837 62.781303 5.212867 10.277451 -34.04586 2.9879816 94.588295 -7.0069385 -34.52873 -37.160675 16.61998 -57.390102 -46.526264 -11.857474 56.754784 -14.067471 17.355013 -53.23524 -12.21468 -26.036222 57.494507 50.577465 28.28082 10.720669 13.116568 84.9796 -16.827366 -136.05945 -47.44642 -8.847416 -47.346252 -29.250275 -15.048506 24.221638 8.220467 -36.87545 22.291822 25.317766 11.941843 4.032914 16.74026 43.205345 45.940964 -32.38276 139.65468 49.842785 27.172602 -71.127396 3.4566908 33.203583 30.941404 -68.945816 -29.098736 7.8045425 45.80224 -90.8564 -15.381329 -64.429436 43.89948 -31.39797 21.79343 -36.744896 109.32709 -42.441677 22.895828 -74.6925 -36.836445 6.9401603 7.297624 33.02115	5'-UAUGUACACUACA-3' is a synthetic RNA fragment comprised of five adenosine, one guanosine, four uridine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence U-G-G-G-A-A-G-A-C-A.
5364941	1.4119108 2.4390452 1.4431633 -2.8403974 -0.031336285 -1.6787287 -2.3854456 1.0642564 -3.0315194 2.8183515 4.050587 -3.2552493 1.40209 0.39664346 0.21240573 -1.4142419 1.1823981 2.3880804 -4.3620205 0.17526883 -0.818791 -0.95596975 0.2565098 -4.828908 -1.6386344 2.4599695 0.4849429 4.729148 -2.2625394 -2.5994983 0.5769231 -2.2781732 -1.0759254 2.1876411 4.746086 2.6865363 -1.3494265 4.5805826 -0.48387742 1.9727484 0.07042597 -3.9215956 -0.30300254 -1.0340847 -3.2345455 0.81399554 -0.46175417 1.3691313 0.14418943 2.2654064 2.436613 1.5767982 2.793293 2.0428243 0.7304621 -2.8581638 -0.24696955 -0.0072692893 0.28509837 -2.0663419 -0.4913607 -4.056819 -0.15999305 5.4525375 2.5083873 0.04070455 -0.13988009 -1.0495801 1.5316173 -2.4507098 0.58544064 -1.0530593 -1.7702713 1.362711 -0.42071578 0.60465735 -0.8976983 3.8249836 1.1701661 0.057123855 -1.6736665 0.23722644 0.6264679 3.6514726 0.5866644 0.097092375 0.76294816 0.05496511 5.3806515 -3.1885684 1.3381891 1.9484868 3.1192544 -1.3358495 0.06539781 -0.20471227 0.026325198 0.8849863 1.8262165 2.2055526 1.9223734 1.1612884 -2.3907714 -0.06373818 -3.1785977 2.9235067 0.5065334 0.85356236 1.8318881 3.345047 -1.891311 1.6021715 -3.7793658 -2.356029 0.3634612 -0.16489768 -2.25488 2.5379612 2.6349185 4.04065 5.3200045 1.2186794 -0.2715044 0.380597 2.6090086 -6.9758124 3.1021492 4.7962437 -0.7247845 3.84022 3.9659185 -2.9338646 -2.1749682 1.6679227 3.2992132 -0.8468128 1.883091 0.7722848 5.63302 1.3579674 -2.891806 0.8727799 0.82504797 1.6226839 4.297831 -6.5207047 -2.3206463 4.4202156 -3.8056693 0.6068671 0.039317623 -0.37500077 -4.13697 1.3912928 -1.2943565 0.9236548 1.365522 4.139811 6.5304537 -1.000162 -4.5204153 1.7976996 -1.6540128 -2.7415946 3.490495 0.8210161 2.176942 4.088762 -2.0182695 2.9559302 1.5794106 4.17025 -0.37732038 0.8244057 -1.2853062 0.5667836 4.998019 2.055802 -3.9388282 -3.414031 -0.39328256 0.8188394 -2.1524613 0.2159783 2.9061534 1.0187163 -0.5637778 -0.25314957 1.5805235 2.817975 0.44731826 5.1623197 -0.6016016 -0.2050024 0.88212883 1.8113904 1.6128485 1.6781908 2.4089794 1.4680719 -0.44599682 0.32587075 1.2573031 0.97223544 1.0337653 -2.528434 -0.04170121 -1.3274312 0.46561974 -0.11743794 -1.8778383 0.45246264 2.571828 -4.201917 0.69808125 -1.2476811 -0.9409764 -1.4975066 3.160224 -1.8832428 -1.2652838 3.0931127 -2.164693 2.2013175 -6.776657 1.2388066 -2.7012756 -0.4094033 -1.8519423 2.1258795 1.3278308 0.4922668 -0.7176083 -1.7588139 0.4160795 -0.3054299 3.915386 -0.6495811 -3.0260866 -1.2499735 -1.3455346 -1.2898097 1.1987394 -0.88315713 0.96234834 2.2741892 0.10594492 -0.28801444 -1.6765835 4.352549 2.8376439 0.22546391 -0.4940955 0.6901485 1.8025656 -2.372494 3.128299 -2.4922757 -3.602558 -2.1724737 0.7781237 -2.316629 -1.4209977 -1.8536688 1.7575033 0.52861494 1.8180677 -2.0076432 3.4889321 -1.0926912 -1.7820072 -1.7444353 -0.19316533 0.99721116 -0.036445618 5.287221 -0.9799031 -0.36011076 3.2896304 -1.879493 -2.8647418 1.3778014 -1.9711831 -0.30056196 3.5705798 2.2898443 0.5451677 -1.2853488 3.1309724 3.522055 2.3277862 1.0553185 2.8175023 -0.303021 2.0463874 -2.243554 1.5593041 0.3930306 1.2439249 1.8391955	(E)-non-2-en-1-ol is a medium-chain primary fatty alcohol that is (E)-non-2-ene carrying a hydroxy group at position 1. It has a role as a flavouring agent, a plant metabolite and a pheromone. It is a medium-chain primary fatty alcohol, a primary allylic alcohol and a volatile organic compound.
56951732	4.9955077 14.76375 5.3380527 -15.289404 5.787585 -22.461466 -2.4814124 12.748857 -5.0457873 7.989851 10.932008 -21.900328 -3.2361495 -1.9962792 -2.3911557 -7.5536294 -2.2003121 6.803071 -30.817795 5.0593557 -17.624853 -16.702543 -5.0017724 -29.577467 -11.433646 18.950466 3.601529 18.25306 -11.022135 -13.198211 3.4204774 -9.477491 -0.33417422 17.119257 22.597412 12.564327 -12.102883 32.536373 -5.719367 15.719335 -11.79995 -18.102434 -4.2035995 -5.1729636 -23.896688 0.11857286 -5.495879 10.245271 -2.3792012 23.528183 19.739435 7.3651137 15.993881 11.693934 19.632654 -15.250445 3.4181328 2.8633075 -1.5152009 -8.216441 -1.4654189 -27.452791 7.4396024 29.602833 9.061298 1.863592 0.4578811 -0.9377124 3.9408584 -6.9696074 -0.56922567 -1.169193 -15.243877 15.598421 -4.0557528 -0.11776741 -9.821457 16.385647 2.508314 4.3711047 -19.193695 -9.143578 -0.6934012 15.438519 6.014995 -3.2140753 15.132866 8.628749 29.369287 -12.588426 4.974026 10.533681 10.864134 -1.9561561 1.8374424 -1.6707975 8.354989 0.5680785 11.325568 15.732214 17.273708 12.579748 -17.492664 -3.3157377 -11.693242 9.665269 2.244315 8.169501 8.67381 21.426775 -15.6643715 12.360884 -14.121016 -3.0441546 11.446738 -8.084635 -5.1868496 10.939421 18.77746 23.349445 28.43369 10.331276 -25.342392 -2.5223656 9.726386 -36.623135 22.301662 27.749508 -4.1967564 16.800861 24.745758 -9.921968 -14.266559 15.906544 26.203495 -5.087424 12.954483 2.9753785 35.261265 2.7671578 -16.973324 1.8919852 3.6175964 12.282493 34.240513 -33.66096 -13.660318 29.913826 -23.314348 4.305393 13.616135 1.7548783 -19.59282 8.499256 -11.390278 10.744795 23.152784 26.549852 38.012005 -3.8821921 -26.903214 5.4644837 -18.093782 -15.608514 18.081713 1.3113887 27.878027 20.060787 -14.24993 13.977851 12.18685 26.462881 1.1899939 -0.6342011 -6.527178 -1.7249782 35.375282 17.891071 -27.779898 -29.164692 -2.6534102 2.9737363 -14.799899 4.0249033 16.915009 7.504188 0.5846783 -3.716363 13.857445 18.376574 8.911853 29.586357 -4.9447126 -1.0038145 -1.0983262 7.803197 2.040269 14.9784565 8.911692 2.3415868 -14.057495 -3.1520092 11.218574 12.649912 7.7970624 -15.373124 0.43308288 2.325812 2.964301 7.156491 -4.564223 -2.9135756 6.763742 -17.682804 -3.4139833 3.4733267 -17.756567 -0.46553254 22.044209 -11.802176 -9.17134 8.475426 -9.408664 13.823874 -38.10248 -2.5206373 -15.596573 1.5434275 -11.823177 18.144737 0.2462166 5.7932687 -12.375161 -6.3523407 0.38289356 -0.51980424 28.50663 1.0159963 -13.699917 0.82935536 -3.4197805 -7.8768387 6.436043 -6.2285624 14.9517355 8.300184 3.5510454 -10.184655 -8.72251 13.7307 13.801598 -0.35626292 -4.550111 10.356351 5.509484 -1.0458121 10.771022 -23.822733 -16.426336 -4.051349 -0.069022655 -13.347898 -0.22504273 -9.140612 13.829333 -1.5978355 6.0843973 -11.891498 20.560707 -8.501288 -9.744453 -6.8370457 1.3509899 1.7550809 11.274929 29.678347 -10.759878 -14.934343 18.02066 -5.4211946 -7.5253587 -6.1669726 -7.1647806 -4.6256943 24.129225 3.1662202 0.69402516 -3.4601936 17.385698 12.023615 18.100935 0.59026635 21.355732 -3.1578295 7.314835 -22.91828 8.9424095 -2.248478 14.413282 12.679676	Ins-1-P-Cer(d18:0/2-OH-26:0) is a ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2-hydroxyhexacosanoyl)sphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/2-OH-26:0)(1-).
12520	1.6613431 3.2401977 0.31520337 -6.0401487 1.4908806 -4.3062396 -1.4907515 5.371118 -4.7683725 2.6896694 3.4192867 -8.656832 0.11860943 -2.6215787 -1.8036375 -3.8773577 -1.416747 3.3354006 -7.284671 0.13981836 -5.2100215 -3.9909465 -0.051337644 -11.308958 -1.875465 6.1473436 1.051183 6.3963284 -5.1704493 -5.096038 0.29426152 -3.923328 -0.5024911 6.053008 4.9474254 5.6272635 -4.0110087 11.33388 -2.2609968 6.9149485 -2.7692277 -6.4661713 -0.399395 -1.6732595 -9.113761 0.26512054 -2.501397 3.030776 -0.42622465 6.2717557 5.051812 3.280028 4.3619556 5.23184 3.7531178 -5.3499084 2.217148 -0.99236155 0.8999788 -2.8720608 -1.2910185 -10.108525 2.553619 10.741189 4.6404657 0.52812654 -0.12941375 -1.6086938 2.3539085 -1.1471268 0.46714222 -0.64704204 -4.1116405 5.03926 -2.1511452 0.07310279 -0.6068891 4.7185707 1.3286216 1.4397337 -6.070434 -2.1913636 0.84344286 5.738921 2.1251917 -1.6416231 3.0783713 3.2071128 9.987267 -4.104019 1.7096729 5.4570756 4.063596 -0.78761053 1.2152926 -0.20042908 0.3250593 -0.7941608 3.5761487 5.670423 4.308643 3.8537223 -4.9226437 -1.8779709 -6.5108585 4.6809444 -0.22184154 2.440147 2.1488302 7.658976 -4.08672 4.0521073 -7.0006948 -1.578383 0.74632454 -1.5163435 -0.6061917 4.0727773 4.6921835 7.9879794 8.656849 3.9203043 -6.3349385 -0.80326366 1.9345036 -10.0970545 5.596163 8.898166 -0.38175857 3.8905022 9.812658 -5.104484 -3.952426 3.1987052 5.5630107 -2.6416876 3.0511017 2.8530676 12.493605 -1.3266245 -6.2167106 0.7563691 0.25712708 5.101426 9.161762 -12.794933 -4.37244 8.014397 -6.3165307 2.2083228 2.3186681 -0.7849101 -6.764199 3.0876434 -3.8753684 2.6595984 6.0761347 8.862122 11.7595825 -0.18420154 -8.760035 1.846797 -4.449099 -6.3695326 5.8423676 0.16960174 6.228506 6.973042 -4.12024 5.7756352 3.037004 7.625482 -0.7131939 0.77794844 -2.3302035 -0.68355155 11.731069 5.2321124 -10.420174 -11.802839 1.8567593 0.36115253 -5.0128956 1.9005201 6.8609233 4.397021 -2.660418 0.7717243 4.8171253 7.9866905 2.7118373 10.717886 -2.94707 -0.71352136 -0.9690371 1.5353982 1.440217 5.8314834 4.193067 0.7834363 -5.8767595 -0.55615747 2.7397451 3.7767367 1.23391 -6.8809295 0.89028126 0.16804782 0.909188 1.4912833 -2.4604836 0.04344082 3.8105633 -7.7427974 0.9740366 -1.2659377 -6.8240685 -2.1182885 7.461616 -3.7332554 -3.106523 5.120135 -4.233296 4.7199364 -15.672685 1.5107813 -4.333478 1.9438953 -5.89361 6.3198733 -0.02812595 1.586148 -4.941007 -4.4138045 1.3981452 0.21057284 9.452678 0.47610244 -3.9719796 0.4992628 -0.89715326 -2.3892577 2.4212475 -1.6922709 3.9798906 1.7797575 1.6864088 -2.370987 -4.261841 5.1466794 5.9592404 -0.47324014 -1.6477802 2.7785146 0.3590079 -2.6105137 6.134438 -5.7517996 -5.6520104 -3.2811577 1.5212517 -5.344182 -0.55100423 -3.3211503 4.2928076 0.813833 1.355259 -6.119435 6.5931606 -3.1682062 -3.8330262 -3.2045379 1.3505087 2.419735 1.7074482 8.414652 -3.7655468 -3.4091525 4.898565 -3.6901855 -5.5109973 -0.51239896 -1.0875705 -2.1272178 7.3991423 2.3324194 0.797213 -0.41459 5.7270546 3.895856 7.279338 1.6408788 5.790386 -1.197988 1.6065234 -8.227182 4.5312815 -0.38072553 4.4160485 5.228736	(R)-10-hydroxyoctadecanoic acid is a hydroxy fatty acid that is octadecanoic acid (stearic acid) in which the pro-R hydrogen has been replaced by a hydroxy group. It is a conjugate acid of a (R)-10-hydroxyoctadecanoate.
8113	-0.84338516 2.1723828 2.2082357 -2.1078598 1.5426577 -0.41314763 -0.75132257 1.1828554 -1.3662953 2.6813827 1.5396729 -2.1701071 -0.7131319 0.06763094 0.539277 -1.7735838 0.4842965 -0.8547495 -2.9854934 1.5906142 -2.5349555 -2.3408062 -2.555148 -3.8361354 -0.8300843 2.3801818 1.6611404 2.315772 -1.3502432 -2.6120067 -0.12329686 -1.5526841 -0.73675424 1.8223498 2.1525633 1.5148882 -1.0201595 3.9965963 -1.2608893 1.5835705 -2.0036206 -2.1318955 0.27882138 -0.0049585775 -2.3464878 1.1076204 0.85734916 1.0055095 -0.0012015402 3.3384707 0.17029649 0.71707433 0.950129 0.6282803 0.3933803 -1.4228854 1.71494 0.9978181 -0.10545343 -1.8596464 -0.33316806 -0.52964425 2.2997706 1.1410984 0.533424 -1.318077 0.8161901 -0.302544 -0.84087396 -0.65090156 0.4124089 0.45244277 -0.94595844 0.92292064 -0.33799946 -0.83666885 -0.232125 2.4436789 0.5462132 -0.27369 -1.5511183 -1.5519276 -1.4561772 0.44797266 0.5905519 0.48505488 0.30437285 0.73146397 3.6500185 -1.1214262 -0.51532054 0.5310905 1.1025444 0.34401312 0.24790934 -0.3694507 -0.016406192 0.06677787 0.12518553 1.7594864 0.66397154 1.5084827 -2.218726 -0.025499795 -0.74225724 0.7411193 0.5957936 1.7850927 1.3190241 2.2266943 -2.595787 -0.43608844 -1.6870694 -1.4478152 2.017236 -1.4774513 -0.84569436 0.65769285 -0.9787406 3.5510342 2.3607697 1.2250661 -2.7390707 0.20384611 0.10158549 -2.3107715 2.1433692 1.0383886 -0.89513385 2.5931048 2.376987 -1.2789512 -1.6794872 1.624119 2.3445642 0.20897146 -0.17881659 -0.18422517 5.020076 1.9492447 -2.2686174 0.30890387 0.92034835 2.1152544 2.6066658 -3.1998787 -2.138163 3.4040723 -2.9776304 1.9769714 2.2342472 -0.06868425 -0.6183287 1.4731287 -1.3917859 0.81999767 3.5193882 2.2188911 4.0108094 -1.0392088 -2.987888 -0.9352455 -2.3344128 -2.0210187 3.0053926 -0.4349677 2.689994 1.4074825 -1.7886555 1.3242226 0.5730148 1.4103538 0.60118127 -0.68662214 -0.6649511 -0.48701105 3.362084 3.03227 -3.5642943 -3.4861522 0.24799079 -1.1628867 -1.7872748 0.8657331 1.4901403 1.0284429 1.6522924 -0.15031245 0.6742749 0.34747064 1.4837048 2.9189024 -0.8717228 1.9009341 -0.7928667 1.8559952 0.9292115 1.0049386 0.8555229 -0.10849774 -1.0514855 -1.739156 2.0277154 3.6613374 0.18173552 -1.1353205 -0.45595452 0.28255507 -0.11240788 1.1968402 -0.1120328 0.6245774 0.22820222 -2.5293558 0.09224704 0.116878495 -2.291519 0.27470344 1.4341115 -0.9474831 -0.24360818 1.4528699 -1.4062947 2.6328435 -2.618175 -0.70787126 -1.2498176 1.8901753 0.651412 -0.19258514 -1.1885939 -0.09991186 -1.3080024 -0.7754017 -0.09669055 -0.0063154474 2.0253656 0.7123372 -0.55273324 0.4269456 0.69650936 -0.23404008 0.4149505 -0.7172325 2.580773 0.5205594 1.0580794 -1.0329818 -0.84938776 1.4304813 3.393615 0.37398252 0.8664337 0.72503865 0.0024283975 -2.243607 1.8548576 -2.582702 -1.6681199 -1.2832322 0.486734 -2.6954293 -0.87465817 -0.5183373 1.6127615 0.31011954 3.2761216 0.68234175 2.7749257 -1.1322528 -0.5744643 0.5859765 1.2742981 0.32430154 3.4550204 1.9758437 -0.30603942 -1.791496 0.92941844 0.04193732 -1.2639327 -0.6873307 -0.78928816 -1.0913274 4.132042 -1.3041135 -0.042912304 0.36025593 2.5247571 0.79081535 1.8734901 -0.011976391 1.6951891 -0.08002046 0.9858841 -3.121701 0.43072483 0.3741808 2.0667658 1.6620303	Diethanolamine is a member of the class of ethanolamines that is ethanolamine having a N-hydroxyethyl substituent. It has a role as a human xenobiotic metabolite. It derives from an ethanolamine.
328	-1.7049367 3.0630322 -1.203303 -2.0208201 0.084991165 -5.4797797 -2.2832284 1.6503149 -2.926707 0.8822303 3.1525295 -4.156288 0.85438097 2.711268 1.7985146 -0.06112635 0.2700232 0.26518703 -5.754129 2.791112 -3.022515 -3.1933222 0.29402268 -4.4564633 0.22786689 -0.1633856 0.044925407 3.0628479 -1.6560135 -2.5426486 -0.57428133 -1.864491 1.6911119 2.315347 -0.03551413 3.083609 0.60091406 1.5337888 -0.5252205 1.7594686 -2.5069027 1.8484093 1.0505061 -1.6776571 -1.8447838 -0.69645727 3.4639144 -0.4466133 -1.1430166 3.12519 3.5045326 1.6968493 0.4340415 1.1409091 -0.45874226 0.43849123 -1.6313075 -1.0012207 -0.9328996 -0.39399728 -1.7568675 -1.3873395 0.7944677 1.5054982 -1.4173717 1.1786638 0.82378054 -0.40995228 -1.0597453 1.7429173 1.27158 2.8519092 -0.6403309 0.82019717 -1.7580836 -1.56878 -2.8965852 2.9684854 2.4382014 3.5014002 0.0047346354 -2.7458322 0.25045204 0.051944435 0.01729317 -2.5527728 0.3575665 0.1438591 4.268304 -0.20942494 -0.48323375 -4.2870674 -0.7769854 1.8920158 0.5137181 1.4665155 0.10936968 -0.38710034 -4.9304323 -0.41220835 0.27986777 -1.8154216 -3.8285534 -2.9329045 2.5988193 0.11288549 -2.163399 -0.7110228 0.1888133 0.018699955 -1.6054176 -3.5351534 -2.2477083 -0.84605324 3.045935 -2.2695346 2.0795293 1.0557532 0.43073422 2.7640285 -0.13783251 0.24380264 -3.5574214 -1.5486141 3.400164 -2.3730555 2.263239 4.9660854 -1.0910181 -0.097081244 2.2904854 1.618398 -4.397632 0.39582545 3.8301005 1.382251 -1.9719598 -2.3058808 3.300556 0.6860838 -1.5119976 0.03126111 0.17853495 2.613405 6.944017 -4.5893517 -0.87061787 1.01828 -2.763666 1.4472637 3.9746053 -2.779755 -6.368631 1.4267453 -0.2952582 1.1089897 3.5431955 0.75158125 0.63637364 -3.5955367 -1.3509715 -0.33895078 -0.61972946 -2.078157 2.014665 -1.8404567 7.1856456 1.8235866 -1.499341 -2.157312 -0.6831398 0.907032 3.5652564 -0.2517112 0.81872165 -1.3182518 4.38895 0.9572929 -3.8185616 -1.0263357 3.512155 -1.7437694 -5.0649858 0.015163537 2.6062489 0.9053253 -3.3295982 0.43984178 0.04716727 0.9331583 4.3429217 0.22930408 0.8246708 -1.7538532 -2.9206958 -0.1304541 3.1548893 0.5208211 -0.64802486 -1.2720854 -0.7149314 -3.6960897 1.4068075 1.8513424 0.8203684 -0.5900684 0.6619365 -0.7124771 3.9210799 1.842771 1.1094762 2.3698657 0.22085387 0.72073346 2.5783381 1.0752771 -2.9014976 1.2336842 1.2763875 -2.220938 0.79627323 -2.63391 -3.4062476 -0.36292657 -5.152244 0.1836982 1.5312243 0.90904903 -1.4137722 0.043668047 1.9023834 5.037904 -0.27274796 -0.91854846 -1.1293383 -0.28049332 -1.1953835 0.6384824 -0.80095655 -1.5411817 -0.034727007 -1.438722 -1.1578943 0.25713813 1.0274935 -2.1214929 -0.008883126 -0.33715 -2.7694561 1.4045482 2.151068 3.9423075 0.0139045715 1.2915078 -2.626954 -0.32621738 2.2377799 -2.2349107 0.06762479 -1.6537132 -0.5821122 -2.3954742 -2.1316814 1.0947075 -3.2294412 -0.48723218 0.7451453 0.3078664 1.5841212 0.45742917 1.2396936 -0.6394451 -0.75499487 4.261187 5.7262635 -0.8868931 0.653038 1.2765027 -0.23071857 -0.13045326 -3.986289 -3.417094 -1.3287119 3.468809 3.1070418 -1.9006714 1.9021482 0.18846671 3.2985246 0.34118438 2.473755 -0.791565 4.120345 -2.5955265 -0.42240596 -3.466825 0.44285864 -0.9948179 2.3604991 1.9395651	4-hydroxymandelic acid is a 2-hydroxy carboxylic acid that is mandelic acid bearing a phenolic hydroxy substituent at position 4. It has a role as a metabolite. It is a 2-hydroxy carboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a 4-hydroxymandelate.
76325940	1.7996831 10.744704 0.32900396 -5.1723495 -7.9279966 -16.768164 -8.119222 -5.1375275 7.712477 7.8807435 10.322537 -5.606598 -2.1240046 16.042503 5.7715497 1.012382 16.760473 -4.3313103 -22.877855 13.604191 -2.78599 -12.753024 -9.535862 -1.6998259 -13.568642 -3.1005266 -0.17050701 18.827698 0.50529534 -10.021253 3.1684659 -3.6687489 -1.6031789 12.235602 15.673257 -1.212345 -2.1026866 13.067929 -2.7133014 -2.839612 -9.359684 13.361421 7.5755534 -9.032499 -1.442141 -10.612278 2.3972805 -2.3136292 -2.6972437 10.620347 14.04246 -11.315706 7.703277 -0.25920123 8.6742735 6.306699 -8.99197 5.7972536 -10.127673 -2.4917479 8.524688 -7.6687703 -4.556417 22.500452 -6.335979 -2.8478498 4.202996 4.076092 5.4724674 -3.7859173 -9.844996 6.692256 -12.307352 5.3960557 3.3445885 -2.9539611 -15.913036 15.766278 4.0533786 15.625909 -6.825783 -4.7621593 -2.3026311 9.599227 -1.5197082 -10.794601 5.9801755 -4.3417773 19.631649 -4.0032253 -0.21579123 -0.021323904 -1.2685404 4.875691 -4.8953314 5.0982947 6.0604587 2.8831806 -3.404944 -7.6179676 5.0515985 -9.339189 -13.505937 -1.4167795 9.833743 7.353082 -0.099797785 -20.075878 -6.0014153 13.368049 -6.940937 0.7786495 0.800869 -2.340443 19.51431 -8.120714 2.4851928 5.681196 8.338995 5.5759397 3.2327335 2.446016 -8.436094 -1.8783635 13.927798 -24.620846 17.748829 7.5517635 -5.969606 13.0108 5.130956 3.854297 -18.651754 16.143717 19.442564 7.1511884 4.449019 -0.7439785 14.587783 15.6143465 -7.5569997 1.2048467 -3.8423243 -2.3377686 13.839999 -13.198698 -9.47325 11.2852125 -9.897875 1.4454843 4.5877666 2.9865193 -15.199458 4.488205 3.371577 5.5475316 12.378067 7.116732 16.265354 -9.651748 -17.982496 -0.16004539 -8.151196 -3.2504854 -4.136844 -5.239709 28.952198 12.064038 -22.625761 -2.3619118 9.246341 11.9197235 7.796701 5.4289155 -3.1127844 -5.4508276 9.179295 14.631725 -7.2792854 -1.1290003 -3.0203366 3.5662239 -13.6988735 -1.0693325 4.4538302 -3.9112196 -8.991325 4.0442677 1.9748166 1.9719958 10.724826 3.5090525 4.7898064 -3.2070448 6.6935163 0.6663665 13.158662 -1.5985267 3.3995056 6.737456 2.1524472 -1.379127 5.144639 14.057526 9.97611 4.2448287 8.53777 4.052632 8.588273 13.759694 -1.2909284 -2.3664484 -6.6167774 -10.710995 -0.26598284 5.5366917 -2.457894 3.330543 5.901695 0.96088725 4.300801 -11.000998 -4.56152 4.9840617 -6.750681 -9.092089 -3.176434 3.10322 5.592783 4.9582653 8.25822 8.571623 1.042384 -1.0892298 -1.9213006 6.1707463 2.3381033 -0.2925589 -10.9774885 -6.7591786 -5.3508053 1.4315745 -5.6042733 2.7724388 -3.04904 -6.25884 -0.7296742 1.9659642 -4.629608 -6.538326 1.3892767 2.0159135 -2.7134151 0.49451256 1.5214144 9.583249 -1.4289418 -9.094184 2.0456843 5.3071475 -9.517571 -0.86758566 -4.8253407 -1.4429703 -3.3110075 -6.604647 -2.8176894 1.3213439 4.3001385 -2.5396976 2.3235495 -6.771609 -0.5947751 10.640913 16.021439 -0.87875575 -0.2881272 -0.81676286 -0.46124488 -0.6635321 -12.513867 -8.733275 -9.594818 8.376629 3.451418 -9.031567 -2.4733124 -3.9246778 7.7145243 1.0523895 4.929776 -5.399588 24.303652 -1.4583024 -0.9315327 -17.402988 -0.81688243 -4.010787 6.2127886 13.092787	Oxonitine is a diterpene alkaloid with formula C33H43NO12, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a member of formamides and a triol. It derives from a hydride of an aconitane.
9959583	-1.1189923 6.0710464 -3.363173 -6.821303 0.22113515 -9.504639 -8.089535 7.951723 -8.346989 6.4677076 8.500707 -9.908632 3.0254974 6.011326 3.5340059 -2.7798462 6.6546087 1.1863275 -16.097767 6.685148 -8.991848 -4.3277054 -0.67819965 -17.496775 -2.7706943 2.239012 1.3284811 14.6460495 -4.5170135 -8.199373 -1.5896423 -2.3701491 1.9469329 9.438857 5.536131 7.3985476 2.5040743 11.990993 -1.070498 2.9457726 -4.5280046 -1.411075 0.15288553 -6.7201123 -5.672713 -2.3218293 5.1507187 -4.5175767 -2.1698227 6.257593 10.661168 0.94327 5.7539463 7.311841 0.10265906 -2.618751 -3.6247718 -3.6846662 -2.474449 -2.4327757 -2.3581781 -1.3605834 -0.7789494 8.156771 -0.7568323 3.2133217 1.3129627 -3.2441843 4.023293 1.3428674 3.6618273 3.1467094 -5.656767 4.3501606 -5.9268165 -2.3019836 -7.8354077 8.38091 12.7201 9.283638 -1.6923201 -5.8865495 -0.23921338 3.487049 1.3775617 -4.3597994 -2.4733055 1.384561 12.7753 -2.968922 -2.804039 -2.6612272 2.4558773 2.0774095 0.14322269 -0.66890836 1.4325166 -6.169534 -4.179632 3.8160703 2.050649 -3.2371948 -8.025954 -4.457495 -2.2089736 5.9120407 0.27265865 -4.4328966 2.3730202 7.3573966 -5.1745157 -2.2856715 -11.753923 -5.2495737 5.5865774 -4.993321 0.60011446 7.4463077 3.114418 11.486929 7.9836874 -2.4236438 -5.9019775 -3.3076367 8.93335 -13.567114 10.7447815 10.615359 -2.6002195 4.5602922 10.7755575 -7.4461007 -15.242421 6.232745 10.6140585 4.210789 -0.547927 -5.817339 10.664898 5.4851656 -5.94149 0.8108228 0.24176575 5.9395885 13.570982 -16.680744 -5.08416 8.533522 -10.476623 3.6522198 6.4264483 -6.1218524 -13.756402 4.562851 -0.42111218 -0.7736974 6.7701464 5.0907035 9.247589 -7.983448 -6.8292375 0.29450434 -4.5891237 -4.823356 7.5533094 -4.1016073 12.878342 10.708277 -5.762334 0.93548405 1.6303254 3.4359875 7.456528 -1.459311 4.497246 -5.4284124 12.175964 1.6640273 -11.185543 -3.4155982 10.685035 -1.8170073 -9.110362 -1.673021 9.670212 1.0874064 -12.691615 3.3101423 -0.4644162 3.805995 12.845293 3.0113943 -0.44223756 -1.3955207 -5.034744 -0.29245025 7.7329497 1.1450326 2.530425 1.8948946 -3.1741853 -7.9771585 4.171085 3.815964 -0.7319716 -4.412572 0.6166197 -3.5416965 5.611573 2.2573884 -6.631587 9.961272 7.622669 -3.6117418 11.882958 0.5261004 -6.196582 -0.106212795 3.1324737 -3.2113318 3.0516596 -1.2035785 -12.998388 2.1475577 -16.291584 3.6270134 2.4588838 0.17044805 0.60289985 0.098579645 3.799751 11.058209 -0.70498174 -5.5816946 -2.1839013 1.4367278 2.2313807 -0.27463323 -3.599227 -1.1116135 1.8433942 -4.912958 -0.80686337 0.12658006 -0.76728773 -1.8001499 5.2327223 1.2190366 -8.281589 6.561049 7.024107 6.4685216 6.188879 1.3596748 -6.082716 -2.5841565 8.8298235 -11.255698 0.69029135 -9.735385 -0.012944508 -4.619657 -5.3441734 -2.629134 -7.7331066 1.080949 3.7737536 -1.5212386 4.381492 1.4368831 -0.9503324 -4.1423163 4.8779154 12.249702 11.379963 -1.3937778 -0.9559748 4.223551 1.2021883 -4.480454 -15.506527 -5.9943123 -8.235087 3.4605331 3.5405068 -1.8780419 5.3856463 -4.585001 6.767225 2.7674346 5.583133 1.2948564 10.208924 -3.348201 3.8990753 -8.578718 5.307366 3.1446826 6.7839174 8.509817	Ro 48-8071 fumarate is a fumarate salt obtained by combining Ro 48-8071 with one molar equivalent of fumaric acid. An inhibitor of lanosterol synthase. It has a role as an EC 5.4.99.7 (lanosterol synthase) inhibitor and an antineoplastic agent. It contains a fumarate(1-) and a Ro 48-8071(1+).
56928006	9.018454 27.436884 5.3861375 -10.807206 5.4157386 -28.106735 -8.700617 14.8446245 -4.7605033 20.062006 27.492012 -18.87894 3.6363819 10.781445 8.096022 -10.667016 12.64217 6.0096407 -42.906746 16.209578 -18.59239 -17.109335 -17.316057 -23.461962 -21.048464 12.366723 5.613586 27.808567 -11.0767975 -18.28778 0.45874435 -5.2469177 -0.46935833 18.718079 32.196495 14.397631 3.7071798 27.213022 0.30040568 7.866942 -9.443765 -9.074322 -7.4798427 -9.037252 -26.555471 2.635747 6.993856 2.0177448 -5.251287 13.89775 27.92607 5.5863404 19.17331 16.545404 20.354504 -10.980502 0.26403323 0.55498344 -7.510433 -17.186794 4.7799478 -21.158876 9.666893 28.181915 -1.3944464 -0.18248683 7.2109547 1.688148 9.804257 -6.950452 4.765479 4.4923544 -23.402214 10.685192 -0.8495202 6.886015 -19.82013 17.762665 9.848902 8.155477 -11.389193 -7.445495 2.4128516 20.029467 4.1216455 -2.688976 10.485365 4.9947248 26.045296 -19.472486 -1.8604218 1.353938 16.375622 0.085342005 -8.482281 -2.1372344 13.0565605 -1.1960144 7.9098635 7.8257565 14.148312 10.165109 -16.685837 -2.0641794 -8.93872 3.9554183 1.4277213 1.4663643 12.550685 28.685675 -21.836145 -2.2161334 -22.544384 -7.9974723 12.243709 -0.13616604 -11.436032 9.836655 19.40764 21.929232 30.90016 -0.78903836 -20.632635 1.0019858 21.286173 -40.016117 36.80452 27.717196 -9.180916 31.41127 22.273153 -7.7021775 -21.253757 21.154558 34.358444 -4.4102325 12.131895 0.2407742 36.4777 20.51387 -4.12556 -5.246136 8.536127 20.294428 34.912926 -36.553932 -10.842667 35.702763 -31.615795 2.4055057 15.209922 -2.1641743 -32.83447 6.4921503 -10.866722 7.6496778 18.51259 28.810081 37.349705 -15.217759 -23.400112 7.0689836 -23.4346 -13.891 18.564577 -8.460388 30.605639 22.16639 -17.848276 3.2243042 6.494345 17.909584 11.466346 -2.6690857 1.758719 -3.6144958 35.12737 10.833863 -9.144195 -7.8153715 1.338323 0.7445029 -10.013733 -2.3638458 22.938412 3.7396348 -5.4165163 -6.611063 7.173418 5.150404 16.467825 21.105457 4.2798123 -6.617201 -1.5791278 13.856847 8.556291 0.6896622 3.733562 1.2815963 -7.2350326 -8.2176 14.351668 14.415803 7.121064 -2.6087382 2.917281 -9.467074 14.193177 9.262014 0.19831571 7.7866817 8.773282 -6.3527336 5.1161947 8.232164 -3.6354191 1.1414009 17.991175 -6.2192287 -7.8565226 1.1851432 -14.016119 11.117948 -32.20323 -4.3804035 -14.568115 -1.0839972 -3.2271144 3.7357035 5.0818777 13.553189 -7.688641 -10.65464 1.8318448 2.6096687 27.677013 -6.5612683 -11.711514 -11.221233 2.8128903 -1.7018127 0.59424484 -7.404893 10.678066 3.5311444 -0.9296703 -8.644432 -7.6103516 12.34277 22.74234 9.552637 3.8913805 2.6454709 2.5710602 2.2616444 13.793711 -22.667536 -15.498276 -8.966218 1.4052694 -13.502662 -9.084816 -6.788262 8.563142 -2.4256034 15.795054 -2.0486956 17.421057 -8.644157 -6.1017575 3.6102238 11.726614 -0.46826485 18.1505 19.583744 -4.42222 -10.674059 9.048772 -3.1730947 -5.331819 0.5500397 -11.669425 3.3221996 19.167707 -0.8201487 1.4236486 -11.535452 15.672265 2.9537075 17.352844 -2.7577171 19.214096 -6.141566 7.47662 -17.137865 0.78680485 9.274479 6.7187023 8.330637	(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA(4-).
86289497	8.624804 17.68918 6.2441983 -13.657449 1.1806757 -13.081173 -11.2022 7.832382 -15.880582 13.346474 25.586994 -13.917238 7.2487106 -1.3769027 0.8575386 -9.103808 4.9229574 14.782415 -23.736765 3.0141838 -7.660856 -4.37917 0.010900229 -21.826536 -11.120003 13.174359 1.6628497 22.779387 -12.768236 -12.928801 0.8412901 -13.26093 -8.3415365 10.041701 25.643454 13.886607 -4.016262 25.968452 -1.6264331 11.917956 -1.2760414 -20.664278 -5.161987 -7.8011394 -20.94081 3.5014572 -0.3812731 5.890919 -5.846683 11.07067 21.972284 9.918818 16.162672 12.402395 10.443393 -15.799292 -0.8499783 -1.1626832 -2.7228239 -8.692015 -0.6873252 -22.036905 0.6145303 27.173243 9.163299 2.922081 3.513603 -3.3723102 13.139751 -13.767257 4.658676 -2.4287417 -11.065025 8.264954 -3.9431677 6.261055 -8.532619 17.39458 7.005938 6.6794605 -11.207463 -1.2832901 3.2592251 18.753313 4.4079976 -0.88867617 4.927483 5.5650682 26.219831 -16.427189 5.2598066 9.930534 16.271475 -5.5991373 -6.1192183 -2.3862543 4.697601 -0.43326253 9.786283 11.558038 12.350718 7.7499423 -11.8173895 -2.5260007 -20.68899 9.953881 3.067718 -1.3913014 9.756224 20.345457 -11.384627 4.0582905 -22.560053 -6.0709763 3.1479752 5.685611 -13.460941 10.873612 15.40946 17.85224 31.086126 2.5615828 -5.360155 0.020336408 17.764898 -41.0866 22.66062 29.36513 -3.163642 22.685793 23.71354 -15.898427 -10.47371 9.796256 19.139471 -6.438174 10.81134 3.6489582 28.130854 7.3398643 -9.336952 -0.107541904 3.500638 10.49872 23.655092 -33.568066 -6.62642 26.928566 -19.23632 0.54872084 4.193789 0.34840417 -20.622147 2.8172128 -8.060965 7.3736825 7.5717254 23.69985 33.82342 -5.8613887 -24.274506 9.372462 -9.850047 -13.478242 20.991032 0.5432726 10.198065 22.020325 -13.135446 15.683102 7.61522 19.004038 -2.102907 4.241899 -2.7224386 0.29231194 30.442137 8.676761 -17.595737 -19.079092 1.4651091 6.455824 -9.855926 0.21427858 15.3230915 6.460977 -5.5865436 -0.63301986 11.347689 16.484236 4.7838607 28.723356 -0.7029252 -2.2798 0.78647053 7.5501595 9.633441 11.81772 10.502033 6.2062607 -10.90677 0.59810656 7.560625 5.6127315 8.268607 -11.658364 1.7844577 -5.432887 4.029141 0.9049755 -11.015879 0.5670202 13.7230215 -20.600164 2.106701 -4.1534057 -3.8188899 -9.813331 19.87805 -7.5473375 -8.963195 18.029665 -13.993482 9.349168 -38.116455 7.1989236 -16.23001 -2.7979996 -12.62199 13.019026 7.873834 6.738293 -6.972695 -13.49467 6.1972466 1.69342 27.620121 -4.289159 -15.182879 -6.107179 -1.5173609 -2.865935 6.390594 -8.067485 4.3660684 8.078509 -1.4860268 -0.7614669 -7.856488 24.171652 16.729658 1.531232 -1.3850855 1.7304438 8.223535 -8.777072 16.811842 -14.154788 -16.833036 -10.792023 9.668602 -10.651348 -3.811748 -11.366567 12.500665 0.38447767 7.8553863 -10.054344 18.556292 -7.2051787 -12.171629 -3.9803772 3.6303978 2.6376843 2.123236 29.128115 -4.4640536 -6.6915274 17.342628 -8.016451 -9.860113 4.7933135 -11.413348 0.39190394 19.285995 13.543536 4.4895806 -10.691772 14.3085 13.076543 14.898989 4.8735313 13.115462 -3.639623 12.219091 -8.773684 4.995864 1.2825284 4.855968 8.303014	1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 40:6 zwitterion obtained by transfer of a proton from the phosphate to the primary amino group of 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine.
11966280	-0.2329759 -0.14455149 -0.7585462 0.8759979 -1.4149674 1.1864262 -0.13863865 -0.71468985 0.07983431 0.18285948 0.2364792 0.19020388 1.1192945 -0.7518891 -0.17713152 -1.079689 0.7409961 -0.14466171 -2.1632288 1.0369587 0.49592197 0.8238334 -0.53212047 -0.6259603 -1.2906395 0.07244769 -0.6819885 0.5781726 0.36954558 -1.9587588 -0.34829247 -0.010290969 0.23634866 1.1312077 1.7734683 -1.1865078 0.5226132 -0.13656221 1.8372425 -1.4567035 -0.31950897 -0.46731776 -0.08639906 -0.67723835 -1.0728673 -0.27305144 0.99601746 -0.5582555 -0.6726426 -0.6919843 1.5150113 0.39733863 0.014157554 0.72956604 -0.5257419 0.2539068 0.016267873 -0.7965046 0.008340602 -0.5655933 -0.63796026 -0.0485671 -0.08187427 1.2582862 -0.38788727 1.220294 0.57929564 -0.3531137 -0.14883727 0.6752992 -0.054406613 1.2610469 -0.82939935 -0.4622277 -2.029165 0.9778222 -0.7453809 0.3065693 0.2594695 1.4032631 -0.1798056 0.08928487 -0.2785797 2.6743174 -0.712163 -0.79802924 0.37891302 -0.9332224 1.3122305 0.2680474 -0.47660512 -2.1189845 -0.3673744 -0.22358108 0.6640144 0.06988627 1.1726304 -1.1104381 -0.37155282 0.5893523 1.4844586 0.2197958 0.3073939 0.06381028 -0.57452 0.42437845 1.095823 0.4099575 -1.025301 0.999931 0.1519106 0.4309373 -0.015286226 -0.7064134 -0.44232652 0.712185 -0.21010703 0.33975062 0.39940947 0.64407974 -0.38761938 -1.2483444 0.27227676 0.26932675 -0.2538587 -0.31301057 0.62955165 0.4640691 0.26819882 0.38249618 0.7545804 -1.6795253 -0.9551511 0.3030874 0.6131161 -0.46173248 0.14665192 -0.83193016 0.5046643 0.084395826 0.29780334 1.2289748 1.5420921 0.052948408 0.9225154 -0.5623898 -2.2259526 1.1127551 -0.58034194 -0.23188958 0.21148151 -0.7172339 0.44664204 0.603654 0.01643376 0.780073 -0.392284 0.9418752 -1.2667463 0.31624532 0.4248598 -0.18531173 0.2858506 1.4910786 -0.23419453 -1.8201349 1.6926975 1.0610558 -0.028955795 -0.00844124 -1.2287756 -0.03574735 0.67720467 -0.6104408 1.067016 -0.70167226 0.74451953 -0.8107547 -0.9283705 -0.5838668 0.19393288 0.21806487 0.94995433 -0.32369605 -0.3007319 0.76212823 -1.4068772 0.646135 0.3685681 0.38967532 1.5956426 0.8096316 -0.7294392 -0.45682243 0.7382176 -0.16440937 0.58178526 0.5484823 1.7748833 -0.08754183 1.219111 -0.1290034 1.1283332 -0.20892395 0.17060593 -0.85622066 -0.71651864 -0.60600615 -0.42707527 -0.16266161 -0.12700346 1.550019 0.56189746 -0.17543347 2.0580952 0.78784746 -0.96382064 2.3302417 1.0742152 1.8395491 1.6325511 -0.94960153 0.3806961 -0.74843943 -0.7949041 1.2496328 -0.6393905 -0.83659333 0.31754088 1.3090309 0.311992 1.9079747 -0.22934733 0.7635686 -0.36717302 0.14363554 -0.75165313 0.9290161 0.059111968 0.007175863 1.0704651 -2.1480725 -0.25387108 0.35385513 -0.8951109 -0.10935747 1.0164624 -0.9006243 -1.7469323 -0.0897437 -0.29915017 -0.10873643 2.8994098 0.7967831 0.40073624 0.69532037 0.19760989 -1.2817082 0.28701872 -0.8285533 -0.9143584 0.7903317 -0.97966504 -0.7854539 0.44531155 -0.9940814 0.989003 0.025352597 1.1361699 -0.87314767 -0.41052476 -0.017920673 0.22619124 2.2014768 1.6032013 -1.1483961 0.57212436 1.9700344 0.18002108 -1.1645945 -0.5564564 -1.4552634 -2.2246068 0.28654984 1.1903545 -0.13192257 -1.11837 -0.2524684 -0.1595948 0.7025768 0.70272774 0.504714 0.84785366 -0.37209025 0.8334507 -0.49525368 -0.026718386 0.89732087 0.7523534 0.1965387	Tellurocyanic acid is a hydracid and a one-carbon compound. It is a conjugate acid of a tellurocyanate. It is a tautomer of an isotellurocyanic acid.
46878528	0.50266033 4.6637874 -2.6700516 -5.2828445 1.6493859 -5.8737464 -2.0027149 6.864316 -3.334348 1.8206487 4.1399074 -11.996498 0.2707107 3.7787566 -1.8499749 -5.3713827 -1.5529213 1.0498585 -10.552135 4.7441077 -5.8473754 -5.0937595 -4.7701726 -8.10367 -1.7058809 5.055308 -0.74028033 3.9400277 -4.8980093 -8.058518 0.46592247 -2.5213513 2.8903594 5.207327 4.1256433 4.8487 -2.095929 7.4337487 -0.2530784 5.8348966 -3.0489435 -1.9922593 -0.6973372 -1.817834 -9.010441 3.1467848 0.13043675 0.8791291 -2.2182982 1.8940103 4.898913 0.69897103 1.034067 4.19002 2.161712 -3.106142 0.10389748 -2.4556322 -0.72597605 -3.467101 -1.3617924 -7.4126225 4.252804 7.836059 -2.7990575 4.450757 -0.05864595 1.257047 -1.9696965 1.309954 2.7465017 1.231774 -5.392726 -0.13169742 -4.303163 -0.8915055 -2.6495194 3.747717 2.3181376 6.384838 -4.9290266 -3.3898156 -0.2450975 5.5171924 1.5383884 -2.2543094 1.7444787 4.0227146 7.9939046 -2.1837218 -2.3345714 0.9627366 2.0922158 0.99351895 -0.82034135 2.3126602 0.5493797 -1.1829083 -2.4453435 4.350242 2.7608037 2.0418177 -4.2954326 -1.1662695 -4.5547895 0.5407103 1.6473192 1.104629 0.1675517 4.5526557 -2.113409 0.73704076 -7.049763 -1.9930773 2.5914874 -1.1210308 3.1064653 3.2574446 3.9437568 8.936833 5.2856917 0.564547 -7.5706253 0.5097928 1.5118822 -8.21748 8.684925 8.4179325 0.19274002 1.6863718 9.778883 -1.3311857 -5.3526597 3.4260917 8.98048 -0.10634509 0.37616438 0.89321434 12.647095 0.7959199 -3.56747 2.8657932 3.325273 4.138542 11.645636 -10.674713 -5.587821 7.974312 -4.8818703 2.14372 4.8732014 -2.3961031 -8.47419 1.8673345 -1.9991292 2.9261343 7.42631 6.673367 8.216917 -1.6676127 -5.368519 1.0890712 -5.1204476 -5.3290567 3.9941235 -5.5614123 10.896498 5.6484585 -1.7401233 2.6923175 1.5709913 3.7848196 3.1128972 0.5225929 -0.38540858 -1.1356336 12.498002 4.532027 -9.239605 -9.837969 5.109491 -2.1608272 -6.818945 -2.5829175 7.4750175 3.587509 -4.5552206 0.45992443 3.5755405 3.946674 9.171591 7.9352255 0.17254964 -3.5006478 -2.9520807 1.1571875 -0.60185874 2.4410083 2.6922395 -1.7468946 -4.83495 -3.6071384 1.7206063 1.9765708 1.3992784 -1.9000285 3.438618 -1.9736356 5.1719546 2.3589942 0.050884232 2.6553352 1.9715009 -0.5126927 2.7240927 0.3443681 -4.9045706 1.2343233 6.023204 -2.3964212 -1.8146427 1.2009047 -6.5604763 2.3612652 -12.883606 -0.017304689 -5.36108 -0.30440676 -3.5560856 3.8942025 0.7904757 6.271739 -4.2643495 -3.9103081 1.0526924 -0.12719083 5.065981 0.112096734 -1.9870675 -1.1518613 0.07972759 -4.6488566 -2.2942863 -0.282383 1.8731673 -1.396617 2.4307897 -1.9235871 -4.7562237 2.682913 5.789307 4.198753 1.1304291 2.8263578 -2.1194596 0.063356504 5.1787043 -7.1066933 -1.84803 -3.1591856 0.3230133 -6.228899 -1.8013247 -0.5336372 3.0698347 0.77665806 4.2315755 0.28290546 4.5768485 -2.4172835 -2.8881018 -0.5730007 3.7317426 5.3303676 5.240099 2.6580586 -1.1171867 -0.5004531 0.267018 -3.2616494 -4.9968276 -2.5386946 -1.573758 0.11538324 7.583893 -1.4258504 2.1455722 0.6073019 3.4769619 1.5160701 8.434727 -0.3759876 5.6814947 -3.736463 1.1021826 -7.663965 1.1571896 1.6754591 5.4912004 3.8874965	Methylglyoxal-lysine dimer is an imidazolium ion formed via cyclo-dimerisation of L-lysine and methylglyoxal. It has a role as an epitope. It is an imidazolium ion, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
7121	-3.3422527 1.9160247 -0.9198959 -0.7597869 -0.8368666 -4.9049616 -3.5724595 -0.4088117 -0.83713037 0.97535604 4.215068 -4.7271643 0.50813407 6.282331 3.6547523 -0.23659259 2.1194186 0.40310013 -6.2459846 4.8060102 -0.8897146 -1.5884942 1.5479265 -4.1636634 -0.62099415 -0.70754385 -1.4962429 5.1860657 -1.1550397 -2.0624378 1.5004607 -1.2988731 2.6625428 3.545816 0.24713054 3.5891128 0.47490075 1.6194305 0.788715 -0.053767122 -0.9404501 3.6296215 -0.82454056 -3.9032285 1.3861997 -4.0277066 3.8010674 -3.1749496 0.45111197 2.5944502 4.208086 -1.6751058 1.8926251 2.3883243 0.5989422 0.2646616 -2.1250963 -2.548146 -2.1705098 -1.1436857 -1.6415169 -1.6915567 -2.0314121 2.98828 -0.73570114 -1.3097786 0.7722271 -0.16585857 0.41946185 1.9787171 1.3988378 0.5098528 -0.89446926 1.2579181 -1.5995865 -1.4149879 -4.9195666 4.551555 3.6109507 4.4622455 -0.36410266 -3.3150902 -0.29667032 0.042192392 1.0008563 -1.5886008 -2.3746839 -2.0598962 5.3021345 -0.82892096 -1.9826386 -2.372637 1.3545468 1.1695291 2.3373725 1.1722099 1.7338203 -0.76747715 -1.6089126 -1.008407 -0.6834276 -3.745207 -3.445014 -2.1647735 1.0478718 1.719385 -0.28030086 -4.9404964 0.9801184 1.8035903 -1.1344743 -1.7181696 -3.4291558 -1.2241219 3.8132284 -1.2791483 2.3104224 1.4765662 0.42067325 1.882586 1.9996839 -0.29091054 -1.3568127 -0.35062087 3.8499951 -4.3399644 4.0293627 2.8242264 -2.621979 1.3870485 2.0522003 1.6318386 -5.5513406 1.6008965 4.236249 2.691579 -0.9107912 -0.8405065 2.8726406 3.9949656 -2.6203737 -0.7154908 -2.0454984 0.79098886 5.368349 -5.324895 -1.4433899 0.71303725 -2.6112156 2.503687 3.6985307 -2.0382288 -6.6503887 2.0263584 -0.14876086 2.4635613 3.8154094 -0.29378816 2.2571907 -3.9681013 -3.6510682 -0.6878532 -1.1200889 -0.8814915 4.842745 -2.9271278 5.4290013 3.8238742 -3.2066815 -1.4750788 2.0430322 0.48425594 3.0204153 -0.36463544 2.0717661 -1.0826647 3.2103837 2.979043 -3.1680024 -0.52730405 3.4109933 -0.6241052 -3.5319262 -1.1933067 2.5106862 -0.96149004 -4.1045156 1.541592 0.33027145 1.1923705 1.7216332 -1.8691857 1.5078886 -0.6584941 -2.66077 -0.3039059 2.3472948 -1.8265857 0.6584986 -0.7861844 0.16554922 -2.3846772 1.2284408 2.7819777 0.29247156 0.47639653 0.22205067 -0.38232118 3.0238142 2.8497152 -1.5234616 2.9285176 0.3837862 -1.1125942 3.3999596 0.3832481 -1.5369438 2.4636168 1.6642041 -1.2836232 2.5643263 -2.8780818 -4.405474 0.519228 -3.939855 -0.6471259 3.0565314 0.3310824 -0.086532354 -1.6594307 1.6152205 6.115384 -1.0397369 -2.5355544 -0.60240936 0.9256149 -1.4601233 0.32238376 -0.9622304 -0.76375407 -0.08598055 -1.3617725 -1.2466338 -0.012041092 -0.49544868 -2.1104796 2.442353 -0.042252593 -2.250078 0.65253496 0.6041369 2.5983987 3.2394512 -0.22722876 -2.2688282 -0.23856276 0.77569544 -2.5337558 0.8911277 -2.7457051 -1.8851871 -2.8643165 -2.8192043 1.8475864 -3.0327582 -0.46891013 -1.2902684 0.86135775 -0.31696975 1.5576874 0.7058317 -1.9257443 1.4799063 4.5979347 5.3696666 -2.345313 1.6704476 2.6487474 1.1668763 -0.08772376 -5.2531686 -2.6421306 -3.4379487 3.5427997 3.122574 -2.1866028 3.3420181 -0.19362509 2.4443076 -1.0099037 1.6212943 0.5150733 4.554849 -2.5219748 1.1430696 -2.3944104 -0.34413978 -1.0957522 2.1397724 4.8474355	3,4-dimethoxybenzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by methoxy groups at positions 2 and 3. It has a role as a plant metabolite and an allergen. It derives from a hydride of a benzoic acid.
37175	-2.312353 6.275872 -1.6475075 -4.480601 1.6995728 -4.5142283 -11.891773 2.972294 -3.6347728 1.334407 7.9194245 -5.6031394 1.4605123 7.0885797 1.5736469 1.650417 1.7864017 1.7398791 -10.631929 4.251475 -6.7679977 -0.6799259 -2.2969193 -6.312946 -1.783415 0.13523105 -2.993321 8.58143 -1.848075 -4.792517 -0.61289215 -3.329212 3.5658436 2.8920755 1.3006182 3.942135 4.81218 2.2250848 -0.70553714 -1.7437459 -3.7832596 -3.1826923 3.3065114 -3.6651194 -3.1555355 -3.6633935 5.813509 -5.5756235 -1.9086453 2.5032902 5.982644 -0.21876639 6.969929 2.6709697 0.530577 1.215956 -3.4361086 -1.9746774 -4.219491 -0.29630712 -2.0972288 -1.7707038 1.4154373 7.130599 -0.41555506 0.90423137 0.5390904 -1.2706556 2.1800942 1.7900094 1.2437084 5.3002005 -0.04270105 0.7423033 -3.8315842 2.4436762 -3.2765317 6.149898 6.4158463 6.7981973 0.75154287 -0.85681504 2.9203196 -0.20703891 -2.3562422 -1.40558 2.1701539 1.9229014 10.223943 -1.8118547 -2.5600395 -4.987166 2.2391932 2.0900974 -0.08229905 2.6989374 -3.4596648 1.1246625 -4.1553383 0.7085229 0.6421733 -0.7781379 -6.144359 -4.22606 -0.40869272 0.3641514 0.6503124 -2.4582453 0.11794835 5.111061 -1.8431593 -8.521194 -5.1710825 -2.7991905 2.9529233 -2.68409 1.1565886 2.6323662 1.5552002 4.3083506 3.3040907 -4.25621 -4.9360247 0.021342069 4.670536 -5.7669015 5.7430887 4.618242 2.0096388 0.9141879 3.167335 -2.2339077 -8.298242 4.7080464 7.6425624 2.7400858 -1.3797456 -1.6951065 5.4100294 2.7987132 0.29859233 1.3331468 1.6441693 0.4679278 6.631182 -11.037392 -2.1324618 5.651554 -8.169923 1.8710063 5.6648784 -1.4058447 -8.3476095 1.4041748 2.8019466 0.26428378 4.8198967 3.5117192 2.1884902 -5.2787423 -0.07658483 -0.8163135 -6.72472 -4.858894 0.7243282 -4.5112743 11.249043 3.311511 -1.6562316 0.4547294 -1.5400021 -2.684413 4.9582005 -4.2402687 2.7828946 -5.318417 4.374013 -4.3936377 -3.9365737 -0.17094031 4.927989 0.29577574 -2.8703067 -2.3535666 8.926535 0.50439334 -6.186 1.9528196 -2.9596734 -1.1100657 10.924934 1.1129667 -1.4155688 -2.9745767 -2.817605 -1.3616422 1.4829665 -3.854849 -0.555421 -1.9705919 3.1457272 -6.599665 3.3569756 1.0380502 0.81030226 1.8774748 -0.46717572 -3.552672 4.6912775 1.3460732 -2.3771992 5.6771584 3.4139454 2.2951744 2.5849383 0.3943819 -1.827671 0.55346656 -0.30576017 -0.5095655 4.9499846 -8.546543 -5.519958 -1.4281081 -7.0666285 2.5331457 1.8852917 -6.0749927 1.7921193 -3.2963176 2.1665769 6.118573 4.263188 -1.7236315 0.17404589 0.30962926 2.6981094 2.2474174 -1.8605099 1.651763 1.1425176 -4.901496 -1.585588 0.39695072 0.075936384 -0.6124634 4.2932544 0.03418286 -5.870706 0.4986534 3.2006106 4.7501807 5.9085684 -3.676976 -2.896768 -1.9613808 3.1645532 -3.767519 -1.3420419 -3.8049054 0.45163688 1.4890699 -2.722583 1.7030319 -4.5370955 -1.4913373 -0.98053277 -0.13542585 1.2074165 3.6394467 -0.2634561 -3.4741704 1.4284976 5.3843665 11.816878 -3.4276319 3.4255545 3.9863513 -3.437774 -0.23571071 -5.958809 -6.655345 -5.4933996 4.958191 2.7412672 0.025339067 1.0513874 -4.848469 1.612962 -1.0066339 2.1878686 5.0331883 4.6434727 -5.1080728 4.393162 -0.33987564 0.15378606 2.8888676 -0.36721188 1.8543829	1-[2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole is a member of the class of imidazoles in which the hydrogen at position 1 is replaced by a 2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl group. It is a member of imidazoles, an ether and a dichlorobenzene.
42607418	5.733896 10.344276 4.372157 -10.684783 3.862066 -9.649409 -4.550156 10.842744 -6.3587112 6.3220744 11.707129 -13.818469 2.4883993 -4.3892183 -3.2747965 -8.391045 -2.065248 9.357715 -16.190308 0.47503662 -10.947282 -5.8072224 -2.1049979 -19.585175 -6.4872246 11.131344 -0.7499564 14.789933 -10.866854 -11.28747 0.99959534 -8.869794 -3.6253295 9.996375 13.738483 7.610232 -7.626928 24.322098 -2.953872 10.337072 -6.3580265 -12.278211 -2.5578828 -7.0690193 -18.100182 -0.18049562 -2.2804406 5.3712373 -2.2923717 9.379724 15.120429 4.299236 9.025337 8.78177 10.457137 -12.952626 3.1620505 -3.9241297 -2.9787397 -5.894947 -2.982645 -17.701544 3.8029933 21.021524 8.295593 2.2361624 0.6581448 -3.5861962 8.491218 -1.6460006 -0.5986926 -0.39368337 -11.075955 10.06594 -4.3630548 1.1419276 -5.3976893 9.550176 1.655021 4.222423 -11.202821 -4.1156693 -1.5182319 10.211108 2.3463993 -0.8567066 8.885164 8.750104 20.800917 -9.526276 3.1289058 10.159957 9.258793 -1.6003349 -2.294415 -0.7735113 7.416147 -3.1621273 11.247418 10.762922 11.087296 9.104181 -8.746747 -1.1566231 -17.35353 5.7064195 5.0955987 -1.3809985 4.845666 18.144335 -8.210208 6.348034 -14.58548 -1.5887511 4.3693104 2.1925952 -3.1035657 3.698908 10.758824 13.381905 20.04869 4.909084 -14.264834 -1.1502367 6.91083 -25.852835 16.517197 19.19093 4.7916837 13.227881 19.35617 -10.508565 -8.42509 9.57315 13.011089 -3.1937795 8.496816 6.9672937 23.979334 1.2960981 -10.486127 1.1933335 -0.72632617 7.5777345 20.144667 -25.264448 -6.053817 21.407623 -14.3681135 3.7217007 6.2102513 2.102884 -13.284228 2.20879 -7.722705 7.2693467 11.804614 20.458637 25.974333 -1.9405514 -18.223219 3.0259323 -12.464403 -13.098166 12.702385 -1.4519126 13.161626 15.591917 -11.757323 12.918318 9.909161 15.891248 -2.1880822 1.1664715 -4.995235 -3.3201103 25.226875 9.414666 -16.882563 -22.158943 2.1959484 2.9872298 -7.873316 1.178105 11.588818 7.038913 -3.1205559 2.0264122 9.060238 13.186803 5.7358513 24.158545 -3.49052 -1.2549096 -2.7669153 0.74273765 2.9264843 10.875693 5.988996 2.582198 -15.353197 -2.38089 7.6036663 9.661437 4.5105 -9.796092 1.7313375 1.3184937 1.3126823 5.4459443 -8.157384 -3.692468 7.0731034 -13.661045 -1.5198574 0.5044452 -11.039367 -1.4347326 18.405018 -4.0619125 -6.654859 8.751711 -10.22157 8.260646 -30.445429 2.1214504 -9.301577 0.08820747 -11.148708 10.817487 1.4171761 6.2377524 -10.608646 -10.560212 3.6076524 2.511021 21.847778 -0.94148004 -7.764731 1.2077417 1.1926317 -3.0478015 6.5397696 -6.5960345 6.7799344 3.2850182 4.3376503 -3.8151271 -5.4000397 11.14099 9.746038 -1.0445763 -0.72805685 1.5826539 3.2789223 -2.6040363 8.734882 -15.216524 -10.199332 -6.443452 4.5513287 -9.541489 0.4788773 -9.088556 13.769315 -1.3455193 0.35006157 -9.08664 12.525179 -7.3503175 -8.588996 -4.1033263 6.712544 1.5718708 6.1704993 19.273977 -6.288762 -12.147941 11.065269 -4.892413 -4.8748903 -4.4961114 -8.551159 -4.734313 15.709102 5.4532704 3.8762114 -5.2363005 9.344962 6.2410035 16.406878 4.552695 10.920345 -3.6630113 7.9808154 -13.147442 4.106339 0.6743337 7.6546926 10.150172	1,2-di-O-myristoyl-sn-glycero-3-phosphosulfocholine is a 1,2-diacyl-sn-glycero-3-phosphosulfocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl). It has a role as an antigen. It is a 1,2-diacyl-sn-glycero-3-phosphosulfocholine and a tetradecanoate ester.
70697864	3.4115353 28.487156 13.466 -11.5819845 -21.7062 -72.16931 -0.9697855 0.22908284 47.144264 37.303383 14.343069 -21.674992 -29.84006 54.42819 26.085384 -6.8266506 60.880154 -34.291294 -110.277336 42.111557 -26.492281 -74.79341 -48.5206 -25.182764 -59.42373 4.9619412 10.911965 63.320133 0.8105669 -31.56806 8.590599 -1.4759496 6.3832455 47.43641 91.495445 -1.3865623 -11.611774 49.406765 -3.645609 -1.1227711 -43.75617 17.75498 14.426542 -10.0451765 -17.179447 -10.302046 -3.2866035 19.409754 -3.8564088 82.95445 42.258194 -24.527674 49.423874 4.1963415 63.639965 25.141815 -22.288446 45.52724 -14.874335 -9.714535 28.859102 -40.022392 -6.2440605 58.33196 -28.451336 -3.0319684 21.96822 14.310643 16.713661 -35.57811 -3.3210344 22.553782 -62.156498 24.609667 6.0282044 -22.898512 -74.31587 62.658257 8.341916 20.22457 -48.513805 -20.663885 -13.487527 31.488876 24.722197 -18.59219 31.16599 -3.9990468 46.321224 -18.317871 -3.5506139 -0.14701113 1.492514 17.670502 -10.062394 -11.56808 36.269802 15.117158 1.0234802 -18.903187 44.97668 -19.646904 -54.41606 -1.0880641 33.085762 32.632065 -13.474913 -13.647155 3.2378142 35.94288 -38.489574 28.558714 5.596964 -14.828324 49.948036 -41.823612 -20.233477 18.29353 53.932045 43.97564 40.28534 16.63036 -30.133247 -17.980507 30.970121 -100.739624 74.31488 32.35385 -54.879887 47.927006 3.5135813 0.87669724 -68.146164 64.57448 93.78861 23.132439 19.04137 -3.0019748 76.990486 65.15559 -46.07079 -2.2946823 12.091587 24.678574 82.85905 -55.50405 -43.086136 64.42801 -66.26387 8.811601 14.514172 7.722126 -54.16226 30.398605 12.739247 19.154293 63.418613 53.70984 91.29928 -28.76366 -78.92053 18.37481 -31.358215 -14.626465 -4.861414 -0.97214645 113.41764 47.021683 -54.68391 -8.157256 37.5474 65.07663 17.92837 -1.7202199 -17.123053 -6.6381555 47.630424 55.106503 -13.523668 -1.8870131 -39.30726 9.514164 -49.030064 -0.8466403 16.551996 -17.605652 -14.02717 -24.028433 15.317373 -1.6151856 36.70412 35.753323 18.468063 9.553588 22.336523 30.157822 26.437122 -4.3156414 16.376204 21.480042 3.4062536 3.7694104 33.012363 63.08484 15.413293 -1.2891777 0.48144394 -4.3742447 9.463928 34.00721 8.299332 -8.422083 -39.418972 -34.52785 -10.603591 32.53696 -0.44166666 -2.0383155 27.948866 -11.673408 1.762105 -2.3561049 -13.299532 36.21059 -29.993446 -40.46314 -45.180744 17.419912 24.784262 29.13665 5.9335976 14.264499 19.65801 -8.256642 -4.9062147 9.740668 50.92342 -10.313941 -58.346214 -46.279232 -20.914946 1.6139998 -7.613503 -11.933766 19.574263 12.524006 1.5263813 -18.496449 -20.6467 -16.939745 14.47255 20.500732 -23.991184 25.423372 25.601074 42.96103 10.494743 -63.55086 -18.255177 18.917885 -43.918262 -14.250259 -7.735218 -17.598936 -1.9664049 -14.462064 35.741547 17.12613 43.81285 -11.411708 -2.554879 -10.501122 2.3583252 23.939837 58.9126 42.61566 -14.010078 -10.693142 21.992823 9.166032 -35.24878 -9.886132 -10.799506 1.4547257 29.093859 -36.59047 -43.50007 -25.54965 62.140606 28.234234 29.117847 -17.723621 88.41733 1.0185436 2.6200888 -71.7585 -1.0707598 -10.210185 29.134478 25.433023	Gummiferaoside C is a triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has a role as an antineoplastic agent and a plant metabolite. It is an enoate ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
44176402	13.802172 21.38241 -2.1012244 -15.639581 2.645624 -18.480688 -18.393461 16.937996 -11.656308 10.0114 25.77803 -26.04464 -0.3215609 13.554201 4.291995 -10.769031 8.940313 14.788503 -27.296026 8.335427 -23.729689 -7.9663577 -8.530597 -29.73869 -6.719921 13.814007 -1.7846109 33.529575 -18.694355 -14.454398 1.4761765 -10.672326 1.593913 21.494604 18.139666 12.230821 -5.6887417 30.300327 -4.137447 6.4138694 -13.631936 -14.633742 6.555513 -13.333812 -17.557629 -3.4390469 12.212794 -7.4982667 -6.718781 14.41487 23.473755 4.6996665 15.758263 16.15091 6.063491 -5.152682 -8.132208 -4.220579 -10.396364 -8.698092 1.7336061 -21.153969 -4.318326 24.783003 8.069427 3.0223632 0.70190555 1.9158463 7.930838 2.5626326 3.7195182 -3.1153257 -8.658569 5.14064 -3.132457 -6.370943 -13.009602 31.731955 23.597437 20.765703 -11.208816 -13.995083 -3.858189 19.296494 6.188414 -6.828967 3.6689692 3.2519355 46.691273 -20.348652 4.3564453 1.2444562 0.77343833 -1.4454043 -4.745035 9.295523 8.330932 -7.121159 2.6526272 18.573515 6.94174 -6.590925 -24.672962 -0.29506838 -10.728517 9.357477 -0.57076746 -10.384738 5.9004064 25.589754 -20.430347 8.678416 -12.463315 -4.594388 19.98217 -3.4940138 -1.681506 3.069726 16.482927 33.760815 28.02968 3.8209367 -24.270895 -6.6451283 24.81816 -39.49764 32.73015 25.094765 4.394986 25.23841 28.473488 -11.634493 -26.913418 16.815607 31.534008 3.3025548 15.036802 1.3768662 28.06926 14.946276 -19.051422 -1.7197458 0.9383116 16.258707 28.690277 -30.12627 -18.652672 31.469698 -21.060625 4.523113 15.52863 -5.8356056 -24.987598 1.8113571 -14.745356 4.5390077 19.745571 19.969751 27.972515 -9.891036 -20.599892 2.5697823 -28.216188 -16.949945 17.360373 -11.31238 24.773745 21.98302 -16.269144 6.717276 7.230577 15.652815 7.448612 -3.5153635 -5.365631 -1.7432063 26.054962 16.12132 -25.02878 -17.775492 10.932725 7.7121477 -18.942919 -1.6317053 18.987555 6.7241607 -8.16198 9.172419 6.4609556 19.123386 17.59753 28.410519 4.5605593 0.23367709 -14.577418 -4.904517 10.3619 6.3845162 4.3482847 2.2162628 -7.0710297 -19.383211 16.06489 17.599314 9.722027 -1.3338962 3.4719036 -2.14287 6.2246027 15.644202 -13.937298 4.977015 9.278293 -12.355973 10.719968 0.8722123 -8.466072 -6.924654 11.781811 -2.6414113 1.9914769 -3.8822803 -22.132343 1.9065089 -37.111603 -6.1364746 -0.4952072 -7.712132 -4.6151614 7.626322 2.1676826 15.018214 -2.1645954 -12.134574 2.8432615 6.0524316 21.516651 3.3229825 -6.896515 -2.550654 -0.99291015 -22.218847 -8.30266 -4.000899 -1.603828 2.7261498 20.503378 -0.9157865 -11.691536 12.75198 15.252142 11.238864 14.7065735 0.51280653 -7.642943 -2.9876688 17.949017 -23.18261 -7.511667 -22.328724 0.32296726 -14.298054 -5.8958244 -1.5854732 -2.742501 -8.20019 -3.9965556 -8.057763 18.633026 4.3341093 -4.4081388 -8.886201 7.655785 25.782598 22.171991 10.13072 -5.6181703 -9.515606 7.623438 -14.971133 -26.565062 -16.731537 -20.419369 6.3157325 26.889215 -8.123907 7.8401265 -8.35352 22.362902 9.227455 21.910803 3.2055857 24.35528 -4.919214 11.336348 -23.63914 9.0638075 -0.96494985 10.666102 20.22139	Texas red DHPE(1-) is an anionic fluorescent dye consisting of an organic heteroheptacyclic moiety conjugated to a phosphatidylethanolamine group via a sulphonamide bond. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound, an organosulfonate oxoanion and a phosphatidylethanolamine.
129626624	3.6648486 7.7200265 1.786794 -4.6393366 -1.9078783 -6.8902793 -5.343576 2.6325605 -6.3868823 5.673534 8.825178 -6.235552 1.7926667 1.6201475 0.45617792 -4.457463 3.0069287 3.9527059 -12.47843 2.7756553 -3.397109 -4.6433144 -2.4240534 -8.977236 -5.2375646 6.585223 2.458791 10.525447 -3.9297798 -6.8244295 0.10301158 -6.395738 -2.4768467 5.76924 12.244395 5.313927 -1.6098382 9.246543 -1.3808627 5.503947 -1.0933819 -6.55209 -0.05365659 -0.8355434 -8.285288 2.0103579 -0.86470056 2.1656883 -2.7769456 5.7110586 7.8686576 3.7024605 7.201783 5.945796 3.7392163 -4.0751066 0.20136626 0.78906924 -0.19906162 -3.4133775 1.1554651 -9.190082 -0.5054902 10.65506 2.6446896 -0.1604853 3.1906266 0.23746204 4.5468917 -8.720316 3.4548984 0.23532043 -5.232444 1.3461335 -1.3812933 1.6901615 -4.312622 7.3966 2.1301436 2.2597876 -5.0431232 -1.767528 1.726612 8.240489 2.5746303 -1.4038037 0.5298684 1.0375853 8.842183 -6.8814807 1.4706196 3.442141 5.7800384 -1.994432 -1.9967284 0.086485386 0.6314815 0.6084161 1.5729014 2.6248875 4.9496727 0.31142825 -6.3234515 -1.9610184 -5.22088 5.256331 -0.617112 1.0180871 3.7685626 6.936129 -4.7899666 1.5491052 -9.156425 -3.9837718 1.7906438 0.46396345 -5.7676907 5.151302 7.0995703 8.6269245 12.253967 1.1580762 -0.6171019 -0.029996485 7.1292663 -17.003368 9.260836 11.910037 -4.571897 8.104378 8.991728 -5.844575 -5.6160407 4.017421 9.406114 -3.3601325 3.964374 0.74252224 12.125614 4.1410165 -2.9159002 -0.12100883 2.318242 6.2230253 9.62044 -13.142549 -3.6849604 9.908535 -6.8451443 -0.41217825 -0.21857002 -0.4963437 -9.916689 1.8964202 -2.0021348 1.8208487 3.5228806 8.895052 13.148404 -3.3107307 -11.624747 4.788954 -2.471094 -5.681535 8.0089855 -0.34789917 5.496813 8.4936075 -4.0749984 5.3392406 0.63705635 7.673147 0.17310232 1.886297 -2.0296102 1.8297703 11.503337 5.2829556 -5.3791404 -6.40098 -0.026691884 2.4924884 -5.9575214 0.8484528 6.42305 1.8240165 -2.8098404 -1.8651979 4.8993893 6.741444 2.9085507 10.412124 -0.012840718 -0.43375605 1.2449104 5.439058 5.039966 4.3176084 5.051052 1.58631 -1.679657 1.2345021 2.8070192 2.9480681 3.6934054 -4.7321596 0.55527246 -3.8127642 2.0018568 -0.9629786 -2.0179365 0.6187273 4.545906 -8.41225 2.6648786 -1.8956064 -0.9568385 -6.254351 5.377728 -3.875877 -2.638185 6.293983 -4.832906 5.3884697 -15.094748 2.2718573 -7.244531 -0.6666969 -4.815195 5.4891853 2.7626977 1.4375228 -0.78808194 -4.4101543 3.4262528 -0.8182289 10.673321 -2.5222316 -7.636602 -5.890298 -1.8650341 -1.8675342 0.74359554 -2.4922585 2.96023 3.5208142 -0.69630724 -0.56819195 -4.4254026 8.226069 8.78473 2.0519516 -2.3098435 3.5189393 4.1012836 -2.4321995 8.679968 -4.406716 -8.468705 -5.148835 3.4416578 -5.104986 -2.1805298 -3.2504792 2.4625065 1.6955159 5.6549067 -3.6967564 8.680322 -2.5617893 -4.270401 -1.4335351 1.0551404 1.9818732 1.3914219 11.9970665 0.39469343 -0.3163274 5.919625 -3.1971526 -5.5443835 4.007686 -2.1443295 1.1771111 8.119833 4.614427 -1.1420835 -3.9923975 8.100115 5.9572167 6.3335595 1.2988302 7.4107866 -2.1344411 3.1827164 -4.7791014 1.7521025 0.260336 2.0704904 3.2771108	13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid.
16130199	-17.43676 57.8634 10.554661 -117.35113 -0.80003214 -126.31224 -22.978888 46.881134 -56.288013 10.688631 52.117306 -94.524315 6.2102447 -29.409283 -16.043179 -63.392384 -3.6731265 -15.984798 -97.8532 51.46224 -99.86344 -62.891613 -33.1495 -88.935165 -39.64197 19.058044 66.163345 62.988956 -55.650898 -91.848206 0.8233581 -61.084972 -1.6881827 79.74062 35.70866 59.337044 -9.663399 56.75479 -0.8324204 117.670235 -29.542965 -5.2208257 -22.750496 -21.218027 -134.05954 -21.658344 12.837848 40.894978 -33.085926 93.46531 78.83188 39.014816 17.095512 65.76143 59.13984 -19.623587 59.34248 7.998778 -21.707891 -34.060806 -8.2044735 -48.082428 89.50387 43.788044 -78.38819 60.42479 66.08654 37.671154 2.9984195 12.256783 3.559766 84.44682 -99.43456 1.1924167 -56.008396 -2.2380311 -68.89393 -8.863622 29.6113 102.01147 -95.76328 -56.91265 -45.187267 77.549805 66.64474 -43.546337 17.309597 56.99017 81.98443 4.1923294 -19.775042 1.9675795 -23.356337 56.614067 -10.118215 22.44866 7.448947 -2.178213 -76.1348 31.83574 22.861883 21.524452 -65.518135 -65.44613 13.403175 -47.72195 -33.646496 -7.3519006 -8.340757 86.79191 -82.277115 -74.76867 -87.81133 22.480774 34.821976 -36.91982 41.126972 73.21588 29.744036 85.103134 47.315365 -11.2716055 -67.57877 -5.006551 72.64279 -107.690895 130.9261 142.28195 -2.5851386 41.327694 151.72217 5.614562 -97.81027 98.34951 85.86193 -27.967274 -45.038326 -33.61168 154.8454 11.586084 -27.775425 -50.78053 23.490616 89.22633 126.19445 -143.5683 -15.976444 58.411854 -103.51714 -1.6412433 44.865025 -13.889297 -88.79201 41.507935 -15.871229 -16.686897 88.93483 46.079376 99.92891 -66.41698 -123.52589 6.2035775 -50.74326 -97.68615 44.8243 -91.81705 149.68686 47.180107 -66.856995 0.9061707 -43.225758 73.6279 40.169632 15.743902 -2.6220455 -61.774776 146.35378 128.3972 -143.1649 -168.38855 96.682495 -27.541876 -60.917816 54.688663 84.61401 33.24437 -51.568745 37.06501 47.803925 85.113945 119.33318 85.721794 23.467651 -63.437405 -46.454082 9.211468 59.3417 44.095478 19.076733 -22.179346 -52.742416 -80.14004 32.00243 74.64178 -17.69401 -32.242836 71.85549 48.715523 76.70766 66.68182 20.278679 22.408382 16.773233 -25.97834 42.77735 49.43586 -102.02622 3.3379498 44.75077 1.1466336 15.131258 22.669144 -71.86565 32.79082 -132.27304 18.474491 -13.751256 27.694576 -82.592094 57.86055 5.9545207 33.20062 -98.82718 -46.26638 38.49365 37.9498 66.752815 -4.725287 -16.533306 17.309248 53.246784 12.919285 -14.742741 -25.662666 42.610054 -55.580524 -1.4584539 -5.936863 -64.67461 43.58862 100.851845 52.033195 -11.143985 51.574947 -53.368942 5.729552 108.444145 -43.954784 32.860416 -28.174536 27.382881 -82.53773 -33.28297 10.158854 9.726778 17.515987 34.2918 59.042202 84.547066 -44.073917 -19.471176 -2.3179407 34.89151 76.45877 109.96927 -29.742786 -1.2409674 27.162281 -35.632042 -18.55114 -79.58653 0.9115689 -18.193642 52.686172 94.283 -6.075427 15.053976 17.697388 54.06733 -33.883724 134.3361 -7.8545337 77.84531 -59.717884 -22.1403 -88.059494 19.647778 3.8665676 59.291504 48.598473	Enfuvirtide is a synthetic 36-amino acid peptide consisting of N-acetyltyrosyl, threonyl, seryl, leucyl, isoleucyl, histidyl, seryl, leucyl, isoleucyl, alpha-glutamyl, alpha-glutamyl, seryl, glutaminyl, asparaginyl, glutaminyl, glutaminyl, alpha-glutamyl, lysyl, asparaginyl, alpha-glutamyl, alpha-glutamyl, alpha-glutamyl, leucyl, leucyl, alpha-glutamyl, leucyl, alpha-aspartyl, lysyl, tryptophyl, alanyl, seryl, leucyl, tryptophyl, asparaginyl, tryptophyl, and phenylalaninamide residues joined in sequence. An HIV fusion inhibitor, it was the first of a novel class of antiretroviral drugs used in combination therapy for the treatment of HIV-1 infection. It interferes with entry of HIV into cells by binding to the gp41 sub-unit of the viral envelope glycoprotein, so inhibiting fusion of viral and cellular membranes. It has a role as a HIV fusion inhibitor.
5282367	-0.81640464 4.918902 -5.3538694 -9.8942795 -6.4637275 -4.0324645 -6.9352155 5.1393275 -4.091475 6.74912 8.281375 -8.102122 7.2351427 9.963635 4.9352784 -8.69419 6.192285 2.0448542 -15.304007 -4.999631 0.5541357 -5.946362 -3.0314016 -11.130452 -2.5134337 -3.062846 2.043165 18.344236 -5.8448467 -8.36617 -2.632633 0.21795239 3.0072026 2.7015672 8.119407 8.067881 -0.09208394 4.308503 0.89738536 -0.9304042 6.639324 -2.7418451 1.3391144 -11.4032345 -7.6664715 0.37171474 3.730196 -0.7929511 -0.34356388 5.748977 10.299773 -3.6485236 8.127726 11.656902 2.1435826 -2.4974165 -4.4261365 -7.3366365 -2.628727 -5.384523 3.2856145 -4.2871203 -2.450182 9.500528 -6.2806396 4.858876 2.6427927 0.10487753 4.479674 3.4472573 6.1860867 4.4282255 -10.866873 0.3827303 -3.4694831 -1.2486236 -8.866509 7.3529143 9.49492 2.1174576 -4.6468654 -1.8096834 -0.7990608 5.856715 0.81993693 0.13214728 1.9149231 -5.6368027 9.736353 -4.7720504 -2.8036213 0.026601039 8.272959 1.0403997 -0.5126926 1.6298391 5.7497416 1.0282784 -0.060688406 -0.7672582 -0.29253212 -5.5755334 -10.76799 -5.2570114 -0.038583472 4.387295 -0.022479162 -4.0398054 5.5547585 2.9106808 -4.3234677 -0.41082788 -13.035436 -4.075572 0.29142165 -5.1024723 -2.0066953 2.8302977 6.035569 14.333351 9.260106 0.5565932 5.8250465 2.7139616 5.9992433 -16.726053 10.642136 8.753786 -1.1719493 8.289808 9.1357 -2.5442905 -12.516212 3.9048846 13.283663 0.74766904 -1.7236316 1.4915268 17.11621 14.043142 -9.327063 -0.93976516 -4.5565476 8.612341 9.669666 -23.031864 -4.314203 1.8297194 -15.058469 2.0809424 0.021858722 -4.1245885 -23.329887 8.112419 3.682146 -3.4080215 7.016965 10.656078 12.214596 -11.207565 -12.0404 5.174181 -4.1604834 -9.379406 5.7632303 -1.9492216 5.0272818 11.44065 -6.6474266 0.066965714 2.6941285 8.086002 1.601733 2.6277297 -4.8497005 -5.085872 12.843444 8.448625 -7.0120726 -3.009556 4.181859 -0.4375704 -10.590593 -3.254278 7.8990135 1.400237 -10.466801 5.7197967 -0.58929175 1.293109 2.794777 11.459929 4.4359455 -4.992991 -2.2742596 -0.9593274 8.63851 -1.1542178 2.0558374 4.56156 -0.16863063 -5.921827 4.3483095 6.233614 -1.3188792 -0.06580753 2.87449 -7.866084 6.3332143 0.12308775 -5.2103906 10.318448 2.7791166 -5.869728 7.2451878 -2.2512252 2.7114596 1.279848 6.481803 -3.0249295 0.63488907 3.309133 -8.398728 3.1469417 -15.260549 5.214243 2.6443038 -0.30126113 1.1351281 -1.7648913 3.0857165 7.3325806 -0.9257409 -8.768526 3.0372264 0.42241523 1.2934892 -5.4278164 -2.04303 -8.536313 -2.5922832 -1.1022761 -4.423718 -3.5759687 -3.3005204 0.062347874 3.3322906 -0.38353246 -5.8296824 7.456661 4.5754104 2.6151419 2.528643 -0.27717018 0.4895181 -3.5322385 7.8283205 -7.039643 -1.4396186 -7.084458 -1.9435511 -13.167704 -8.816874 3.1161888 -3.3602343 7.418908 4.6258407 4.796096 2.9619522 -0.04805875 -3.4349406 -2.8884778 4.8530602 10.211025 4.046739 4.28844 2.1021757 5.3706236 4.8164854 -2.653904 -16.379305 5.1131554 -9.2035265 2.714663 8.2883835 -3.512538 0.028784035 -0.8501401 14.153637 7.1181326 6.947669 5.3900633 9.329557 1.0976089 0.4415257 -9.119046 4.880661 4.69821 2.0405092 6.3905253	Menatetrenone is a menaquinone whose side-chain contains 4 isoprene units in an all-trans-configuration. It has a role as a bone density conservation agent and a human metabolite.
91825678	2.0534947 30.05595 -22.495302 -7.4482193 -4.6372967 -12.068085 -16.532814 8.089524 -11.722663 12.097607 1.9391824 -21.509722 8.401308 29.519104 1.2866069 -14.384461 7.518512 6.464835 -25.76507 13.226333 -13.173127 -13.769359 -6.514417 -25.341188 -16.039316 3.332016 1.1690638 18.930796 -11.81763 -13.440283 -6.731952 4.8773327 10.866797 24.118277 12.821765 15.845483 -3.1550524 4.077358 -3.6244452 3.547561 4.9131813 7.2668905 -2.4570189 -2.9734101 -15.225345 -9.6767 21.139898 -10.972538 0.5175614 1.5937977 18.790894 1.966278 17.510967 22.0189 2.3983347 1.5200202 0.16434889 -13.892163 -7.5826864 -4.380046 -2.285244 -10.218223 1.4634033 18.50142 -18.75589 5.3982 4.212005 15.465034 -4.8707385 4.738579 8.94497 21.954525 -27.903893 -16.55965 -9.527294 -10.696584 -33.069996 18.348076 27.79936 27.220577 0.5743119 -19.861969 9.181493 18.451588 -0.40675095 2.0810487 3.4292922 3.7248988 25.804276 -13.69239 -23.075838 -15.501572 -0.0818896 13.04824 -9.724332 8.885218 5.8101716 -5.4893456 -9.8684 4.757301 2.780228 -29.49037 -28.586365 -14.203409 18.330595 -3.0215652 -2.9744802 -7.430659 -1.0581851 17.424915 -10.171372 -15.477603 -32.932663 -10.962657 13.954848 -11.280776 15.178154 3.597059 5.3659706 28.581522 18.435211 -16.948557 -22.779325 -6.528011 29.546577 -26.622341 45.137768 10.674964 -2.1036296 20.103542 24.012976 -10.862653 -33.14248 11.570065 39.21884 -0.3836416 0.02958852 -9.296233 17.906916 22.824465 -15.363478 -9.528002 -7.404153 26.262484 29.319836 -19.839872 -9.265678 16.350407 -32.850426 4.7786384 17.473167 -9.019593 -45.694347 9.327805 -0.2780785 -14.960281 21.160221 11.881646 9.317877 -36.204453 -7.14784 5.741583 -29.496416 -10.009095 10.498072 -17.705072 33.5514 18.01734 -0.30581984 -11.9924555 -13.770939 -4.174858 28.004063 -5.4417586 6.553689 -14.558658 18.30138 14.536016 -3.5444083 3.5813756 18.692661 -5.065547 -9.794222 -16.608528 22.910488 -11.521758 -25.43382 14.257627 8.085987 -4.8654284 42.450954 6.188208 5.525445 -10.501471 -15.8325615 -6.70994 12.095801 -4.912385 -0.38784683 -6.278779 1.8652995 -32.131767 13.253619 20.320312 -3.9674873 6.897372 2.8881955 -13.141151 26.34824 5.3447533 9.88137 26.7446 17.99781 10.569287 28.346062 17.091278 -3.7984798 4.213578 -4.8467197 -5.947645 10.10913 -31.084604 -17.802181 -8.327672 -37.598446 -1.4563645 19.125978 -16.03717 -1.1761092 -8.754389 -0.3551988 19.481295 8.111843 -19.189182 2.5072284 3.3119268 4.209479 -1.0114266 12.693432 -3.5485137 12.134265 -24.432964 -11.730722 -5.240302 -2.4603038 -10.386022 14.1496725 2.279212 -6.532103 6.336932 22.71511 16.324526 2.1152503 5.02732 -12.891569 9.839255 25.021025 -14.311228 4.442874 -24.976046 -3.719935 -19.90107 -32.086483 7.838029 -20.23125 4.7018976 0.7888584 9.632636 7.8946114 12.174723 -4.3471932 4.423538 13.135388 25.66676 21.448458 -21.84344 13.3646345 13.286746 -7.6762023 -11.525836 -28.122763 -12.54845 -6.951598 16.987154 10.059803 -12.076224 4.2239513 2.1970983 14.738984 -9.218849 9.797679 -5.049582 21.622684 -9.677494 2.8362334 -21.786932 9.327566 11.021575 0.6464079 6.291864	3-methylindolyl precursor of nosiheptide is a heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus It has a role as a bacterial metabolite. It is a heterodetic cyclic peptide and an azamacrocycle.
86289318	-2.579006 6.0644374 0.817334 -3.891153 -1.1197809 -17.133438 -5.3726587 4.031617 4.8825765 2.5906134 7.527895 -10.866933 -4.028954 13.106824 8.040309 -2.6960704 5.846402 -3.2338371 -19.300333 8.6239195 -8.12988 -11.274328 -3.557909 -8.696098 -1.5349202 1.3835456 -0.6762613 8.440047 -3.000679 -4.707185 -1.6290498 -1.46525 6.6755366 7.284461 6.9487305 4.7994504 -1.1231191 5.5233064 3.4621809 0.37595367 -6.3154526 2.0725439 -2.6827447 -6.8326364 2.695404 -0.36597824 8.576458 -2.4076507 0.1745169 13.814715 10.187278 -1.7050619 6.2273526 5.106525 5.1292796 2.3872852 -8.075436 -2.3718634 -5.1225038 -0.20210949 -1.1809926 -5.17695 -3.5830133 0.50721496 -2.802193 0.5428721 3.348968 4.8681097 -1.9851357 1.189826 5.2916856 0.66670734 -4.5498095 1.3111681 -4.298086 -7.811803 -14.253871 13.876401 7.801662 8.419123 -1.5591671 -9.923248 -1.3626649 0.6948735 3.408872 -2.074515 1.745512 0.96291065 10.671701 -5.5220203 -2.1206546 -7.6343875 -2.5671544 0.3461141 0.89217466 -1.3826815 5.2135444 1.1848435 -5.1482825 -0.7379582 2.4654336 -9.099986 -12.134101 -1.92449 8.661801 2.237891 -0.769949 -4.7373023 2.9761846 -0.03621465 -7.5749235 0.956959 0.08479964 -1.1659869 14.164383 -7.3760004 -0.53523076 -0.82232475 8.284258 10.104884 9.475079 -0.20492879 -9.425976 -6.3801413 9.788807 -13.307913 10.599457 9.508882 -9.689464 3.4285212 2.3479779 2.5384564 -11.498063 5.009582 19.116663 9.556363 0.88260096 -6.6209917 9.525583 12.668876 -5.4348993 -3.5239923 -0.56866825 7.7675776 19.116808 -8.945635 -3.560626 6.0330796 -8.917248 0.56071436 12.94707 -2.1362107 -17.205437 1.6837066 -4.3917446 4.558125 12.685242 3.2545567 5.1639147 -9.689833 -9.338093 1.770865 -3.9226673 -3.8083198 13.230733 -6.144592 21.032518 6.8391366 -6.897704 -4.030533 2.614671 5.8116107 9.354612 -3.8813107 1.26005 -0.6702 8.89392 5.0607877 -3.303808 3.501015 1.0966737 -1.5731235 -14.648534 -3.9678218 2.4671798 -4.4972568 -5.742998 1.2817783 0.3094262 1.046438 9.262729 1.2687756 1.7314641 4.7334642 -9.17123 0.89861643 5.2233324 -1.3365281 -2.6946933 -2.6001055 0.474958 -9.234588 3.4899952 8.981864 -0.44368023 0.057820544 -1.4367354 -1.2768726 5.1960244 5.821398 -2.6892946 5.6169424 -2.5933642 -0.49730343 3.9037142 3.9038167 -2.407362 4.725323 0.37289846 -5.6049213 1.1242493 -10.627154 -7.088208 0.13408746 -7.092547 -5.1588836 6.2214994 -3.5257936 4.0060678 -5.7781096 3.4014258 11.640613 4.579943 -1.9467949 -5.343631 -1.2427256 2.2748013 0.5459494 -3.2255497 -3.769048 0.33047327 -8.901706 -8.088519 -0.2986529 5.1147795 -2.5620115 5.8496976 -1.3109969 -4.129081 0.19398706 3.3936636 7.3707886 1.5328053 3.2904549 -1.818053 3.78693 4.144988 -11.41227 0.1227983 -6.376221 -1.7511884 -7.038139 -3.4495451 5.7075753 -8.962652 -0.93074125 0.43234426 1.9390326 4.5251684 5.035036 4.768055 -1.9756962 1.8648512 13.775384 15.73902 3.4131503 5.840622 2.5271807 3.355241 0.7683046 -8.185693 -9.257637 -4.2565556 5.8256645 9.5143175 -8.141898 0.5460122 -2.3974338 12.09976 3.941889 3.2689705 -0.74289054 12.909004 -3.3001087 4.6509037 -9.235788 1.2708857 -4.1335616 6.0590773 5.2625413	Luteolin 7-O-beta-D-glucosiduronate(2-) is a carbohydrate acid derivative anion arising from deprotonation of the carboxy and 5-hydroxy groups of luteolin 7-O-beta-D-glucosiduronic acid; major species at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a luteolin 7-O-beta-D-glucosiduronate and a luteolin 7-O-beta-D-glucosiduronic acid.
86289259	4.5370455 8.632873 1.8941085 -5.961115 0.34736893 -7.76513 -3.054527 5.986619 -5.589611 7.2108126 10.204732 -7.8611674 3.1950588 -0.9764828 -0.5353333 -3.9723394 3.9666622 6.3306108 -13.128206 3.1905515 -4.42702 -5.407979 -2.2646353 -11.155735 -5.9719305 6.112251 1.3124709 12.261071 -7.1802115 -6.7805185 -1.2181019 -4.4372163 -1.1749494 5.848658 10.792531 7.8747263 -1.7936131 13.4879875 -2.3041508 6.835042 -2.1611962 -5.8613954 -1.6195633 -3.9602394 -11.170276 2.0766344 0.3277734 1.5509517 -2.7056422 4.858935 9.322142 4.0803485 7.195462 6.8814716 5.9305243 -6.8735185 -0.57820517 -1.0995919 -1.6682601 -4.821867 -0.5820592 -10.802111 1.481806 14.44656 3.3837223 2.0298338 0.38016787 -0.9608937 6.788766 -3.5821345 2.1692805 0.5621959 -7.527691 5.5009627 -0.935532 2.1070416 -5.558427 8.605199 3.0857606 3.118031 -5.4088073 -2.2486908 0.4487928 7.590684 0.7909619 -0.92182386 3.3123915 3.2701116 13.844166 -8.132705 1.0021174 4.7261777 8.274291 -0.59029424 -1.7887298 -0.02764371 4.792929 -1.489431 5.786037 4.9468427 6.422279 3.796649 -7.5430493 -3.0398803 -10.087388 3.4634347 0.4686839 -1.4540361 5.298417 10.785076 -5.897204 1.8208944 -10.6873455 -2.2577195 1.375491 0.69358146 -4.259893 4.7676315 5.8043017 9.584316 13.525703 1.8898401 -5.9372244 -0.010609935 6.364272 -17.82558 10.899397 13.474604 -1.2453581 11.050627 12.312872 -5.7456927 -6.444769 6.8714933 11.428681 -2.7768247 6.4218974 2.5660548 15.519088 4.5770206 -4.6827593 1.316618 -0.5483183 5.344884 12.10582 -18.613216 -5.150525 13.087327 -9.942398 2.0540626 3.3631392 0.18835515 -10.435938 1.1684351 -3.9377735 4.8266673 6.7511907 12.140157 17.27347 -3.348593 -13.497464 4.5996375 -7.2050047 -6.8389473 7.7191195 -1.1399261 8.440525 9.920076 -7.410586 6.406527 4.856249 9.943044 1.613406 2.1435723 -2.29696 -0.45533442 16.01444 5.539541 -8.350076 -8.579928 1.1728543 2.047517 -6.1306458 0.34996417 9.142153 4.3643436 -1.7097214 -0.38051546 3.3841705 6.832207 3.4179387 13.7757225 1.2272539 -2.732409 0.42520303 3.7159617 5.7669287 5.7104135 2.0887148 1.2807326 -7.9475555 -1.319885 5.2910657 3.4959595 4.0087996 -4.3987412 0.44999796 0.38666788 2.7680712 3.4319158 -3.7980094 0.6298935 5.8374896 -9.861297 2.5706618 -2.1613505 -4.523216 -3.4322243 10.867244 -2.980813 -5.4075456 8.566255 -6.9431376 5.8942313 -17.52599 2.8224728 -6.4518423 0.59552157 -6.296873 4.6982565 3.7467484 3.1717396 -4.68548 -5.306921 0.40945542 0.8324004 12.447911 -3.098138 -7.3054633 -3.6573093 -1.3819001 -0.67536485 2.197101 -1.9876226 3.1128216 2.30175 -0.41757008 -0.79588205 -2.4077141 8.922762 8.020964 -0.021531101 -1.7239125 0.21032238 1.993058 -3.5936053 6.7587805 -7.2657247 -6.9215503 -4.3065214 2.8346713 -6.895183 -1.9823153 -4.517317 6.088781 0.00539878 3.6692102 -6.127644 6.429834 -5.280114 -4.8482437 -1.3340365 3.3887153 0.1594367 3.117242 13.997299 -4.496944 -5.771136 6.6578627 -3.0587282 -4.8823724 0.9163066 -5.6004753 -1.0895731 7.742885 3.4825678 3.7566757 -4.4230633 7.4626846 5.5739245 8.025011 0.30494225 6.6235642 -1.4627002 4.683834 -4.6881595 3.0216658 2.2349634 4.2534285 6.231589	1-linoleoylglycerone 3-phosphate is a 1-acylglycerone 3-phosphate in which the acyl group is specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1-linoleoylglycerone 3-phosphate(2-).
56639109	5.960522 4.2306037 -1.7808669 -0.7802832 -1.9207087 -11.605012 -5.615913 -0.63412637 4.4259067 8.8797 9.738039 -6.2837605 -4.638187 11.1823435 5.5769763 -1.4314823 9.652605 -3.5239542 -12.880375 10.426065 -10.276921 -8.882974 -8.37677 -2.030569 -9.877109 -0.39004773 -0.028098773 16.283266 -4.3174844 -3.420259 -0.12993944 4.1504374 -2.4097936 8.958463 11.3109255 0.8648837 -3.169189 6.952256 -4.873801 -2.9166403 -6.8193307 3.847922 13.588923 3.6807964 -2.400073 -2.7911236 6.314445 -4.065074 -3.9196985 10.131729 5.2297535 -2.5332172 9.17638 -0.01868251 1.5400366 10.022642 -4.4373217 9.137257 -4.133751 -1.4484245 8.258932 -7.0330844 -3.2845736 10.919474 -8.33884 -1.4951187 2.0929964 3.4319544 5.4753547 -3.3036613 -4.6524463 0.5852869 -2.0622644 -0.313012 3.3038268 -8.207497 -6.698346 14.1910515 6.658867 8.223612 -1.7771624 -3.7194335 -0.97221375 8.711073 1.9440069 -8.515942 0.7617721 -2.579947 13.265212 -4.684171 5.6538944 -2.727812 -7.427243 4.4672747 -1.7411596 3.7486916 3.480443 -2.2709625 -3.907004 -0.08096405 -3.486746 -7.398625 -11.070066 3.0047212 7.665833 4.866882 -10.3413315 -11.341532 -4.9929676 8.23882 -15.383691 3.941504 9.3577385 -1.4497174 8.141535 -6.018564 0.24856678 1.9860246 4.1097083 11.868144 5.7249403 4.087488 -6.8973565 -8.217251 10.293089 -11.510988 13.186818 1.464915 -5.3166485 8.697267 3.3741739 0.032253567 -8.153786 6.6622386 7.040182 2.381732 11.208453 1.2269508 7.3801136 8.206795 -9.038885 0.6726189 1.2248868 2.2759218 6.167866 -2.5465152 -8.820033 9.390313 -4.389695 0.09238581 0.1239883 -3.4421444 0.8002818 -2.2080038 5.156659 0.95104426 6.7455893 3.2130094 8.475578 -2.4876387 -8.784255 1.2740172 -10.287216 0.6553413 -11.7152405 -3.1273887 12.845839 0.9782386 -7.625305 -3.6641893 4.340287 5.0204287 3.7070704 0.97366786 -3.680286 0.042782787 3.2505567 11.7544565 -1.9302152 2.410026 -4.46631 12.378053 -7.5319257 1.162149 6.125887 2.4133122 0.8675827 -2.3364322 4.183875 2.8877509 9.348317 8.936109 7.3136597 -2.9891658 3.0207846 -0.13045438 8.627465 0.7072219 1.0313226 3.2945802 1.9898682 -3.0734632 10.181654 9.398407 7.2893314 9.097054 1.7394208 2.5189974 1.8458561 10.8015585 -2.922829 -3.1513028 -8.4964285 -5.3732085 2.675632 4.162923 1.8971469 -7.860191 -4.1550126 -0.17934164 2.1158597 -5.9539876 -6.4643316 2.0210187 3.4329207 -10.528545 -4.535247 4.499104 2.6698453 8.708828 -1.2204025 2.433245 5.9282656 2.4836347 0.72083324 3.6379604 7.2635627 2.34329 -5.877315 -7.9700694 -5.6389666 -3.4846785 -3.2637925 3.2284927 -6.6187763 0.33715466 3.1760292 2.0856192 -4.415994 -6.3231235 0.68665576 2.8139043 -0.54066175 2.079092 -2.1266756 8.0724 5.1414886 -8.04043 1.2331921 2.0883965 -5.832508 1.8032076 -1.5244789 -0.01514107 -5.90508 -9.000809 0.2942651 -0.9906236 5.2656546 2.6411598 -2.3526654 -3.5046608 -4.8938127 9.357002 12.881376 -0.74224585 -1.8991448 -6.584809 1.3675913 -8.538215 -9.817202 -6.201222 0.29087028 4.50791 4.818758 -12.083277 -8.091558 -3.8472073 13.892406 4.9831853 6.07887 -6.3200965 16.125036 -1.3656317 -2.9601314 -11.467782 -0.5341128 -4.091915 5.461795 5.9169736	5alpha-androstane-3alpha,17beta-diol disulfate is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3alpha,17beta-diol disulfate anion and a 5alpha-androstane-3alpha,17beta-diol disulfate(2-).
11655056	0.45761198 2.8499498 -3.6472569 -4.390744 -5.2246957 -7.9671607 -6.0273676 4.1037097 0.45412052 5.5863447 8.523291 -7.5032234 1.6219945 15.643559 8.551446 -1.6947855 14.0035 -0.2743634 -17.12591 1.9792228 -4.3439546 -9.541668 -1.5239365 -8.731798 -1.2637503 -3.275414 2.20577 16.685596 -4.919391 -2.2923896 -0.26284114 0.14941588 6.757533 5.9198103 5.319334 5.196928 3.714987 2.0192206 -0.59723175 -3.1063466 1.2639 1.1244373 1.1780009 -11.445883 2.2396119 -3.3024063 10.765381 -6.011949 2.612721 10.206766 8.130354 -1.562835 8.155328 7.083958 0.46500683 6.5596294 -8.641814 -5.9430356 -4.2882786 -3.7941458 1.8764848 -6.152117 -1.8510251 6.821679 -1.9913089 -1.3023015 4.402462 3.4949226 1.5613585 5.9572897 3.5420475 -0.67891717 -4.579599 2.061786 -0.85797447 -4.2041144 -9.2936735 13.112303 11.726416 6.0818586 -1.0646049 -3.5925436 0.791009 1.8771671 2.304215 -2.5317643 0.65657556 -4.3839154 12.771309 -5.102883 -2.0061545 -7.2406783 1.3865225 0.12869838 1.6033996 4.252483 3.629928 3.4202297 -2.5203154 -0.06588254 0.40122846 -10.333114 -9.847298 -2.9042811 6.764535 3.5137217 -2.5833478 -2.2291842 4.749287 -1.3822248 -6.9831066 -1.4979742 -5.771985 -3.181344 7.2922125 -7.486067 -1.1026391 -1.7898343 6.020033 12.398044 5.4051375 0.9602048 -2.2599008 -2.6193058 7.9300394 -11.125925 8.476767 7.159253 -6.2515984 8.164968 4.2681465 1.1873395 -12.418825 3.2136075 15.267668 5.358841 -2.238697 -0.77073526 8.340996 12.810059 -8.358359 -4.5307226 -2.5192485 9.386879 11.402663 -13.952763 -2.8708453 1.6645461 -11.937077 1.2757627 6.2492013 -4.7846107 -20.942272 6.980251 -2.8283312 0.77998257 7.0415416 5.1608105 2.986702 -10.262232 -6.1311555 3.4907985 -2.8028793 -8.392128 5.851706 -2.0171945 13.222498 8.971762 -4.5871987 -6.514838 0.7673436 7.674462 6.993485 -1.2805305 -1.122915 -2.5018985 6.715275 6.5634756 -4.8235984 5.074664 6.0755606 -3.985695 -11.945894 -3.9867704 4.757766 -3.4138587 -5.8899617 4.146394 0.25088117 2.419716 4.202991 1.7812269 3.0532815 0.6001043 -4.2642612 1.4783404 5.8917656 -5.246484 -1.4998937 0.8096962 2.542706 -9.979912 3.8423834 5.4252095 -2.9069967 1.1932566 -0.8009391 -4.8623796 6.649445 1.4624395 -2.0281742 8.089498 -0.47652116 -2.9101586 4.506866 2.9158823 1.2992666 4.1339617 0.30384928 -2.6676714 2.8356142 -8.294519 -6.3605905 -0.1605888 -8.819996 -2.6375296 6.9204025 -2.6016273 4.189593 -5.0125256 6.0489073 8.416118 4.515204 -1.7590295 -3.2643 -0.25409338 -2.2750504 0.21137515 -0.41552272 -7.5992813 0.5738713 -6.2099376 -6.8283696 -1.4648558 2.0843437 0.89394015 3.9215028 0.49875042 -3.6383123 2.3432672 2.766951 9.351975 4.864561 2.082012 -4.5922284 -2.1631508 4.146784 -9.772861 1.4816527 -5.0951605 -2.0938706 -5.5417633 -6.881093 4.289663 -10.623373 2.1211696 1.0924625 2.092604 3.3258312 6.8678546 4.3301573 -4.9690237 0.31321993 13.897909 10.86482 -2.677448 3.0885627 7.4995327 2.1390822 -1.1821386 -17.271706 -3.6067998 -10.241306 6.929051 7.4988756 -9.494766 -0.41742483 -1.2187165 14.099343 5.671706 3.9423609 2.0250602 13.569782 -2.3249366 -0.35919863 -10.11072 3.9085517 0.15960875 3.4640691 4.7004614	Furowanin B is a hydroxyisoflavone that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a hydroxy group at position 5, a 3,4-dihydroxyphenyl group at position 3, a 2-hydroxypropan-2-yl group at position 8 and a prenyl group at position 6. Isolated from Millettia pachycarpa, it exhibits anti-estrogenic activity. It has a role as a metabolite and an anti-estrogen. It is a hydroxyisoflavone and a tertiary alcohol.
57412183	1.5911419 9.090523 -4.094949 -2.1246295 -3.589653 -5.7606087 -9.425832 1.7737358 -1.8684964 4.2756214 7.36467 -7.543948 -0.02752158 12.921719 2.9276254 -0.41603422 8.512983 2.8523102 -7.0800443 5.705883 -4.1378164 0.9082126 -5.251878 -6.426935 -2.638706 -1.3597164 -0.41511643 12.642552 -2.955662 -5.338448 -0.53342754 -2.4613013 2.720157 5.42907 4.0871525 1.4372723 3.0615504 1.592072 -2.354338 -2.2632792 -2.6200166 2.1584864 7.806329 -3.1054003 -2.4527798 -3.2731364 6.9864163 -4.234595 -0.40578157 -1.3128629 6.862652 -3.2876725 2.8205526 1.4516335 -4.546541 0.9276978 -3.9434144 -2.636621 -5.1551685 -2.2356255 0.93066156 0.6122121 -4.948904 6.1977324 -1.7581486 -0.11590448 -1.8952492 2.4534287 -1.0481517 1.4413414 -0.90978134 2.4448664 -0.52151877 -0.6529913 1.1703546 -3.5345087 -4.2119026 11.368 9.111614 7.5124803 2.4541216 -4.2344503 1.6847001 5.750968 -1.5482513 -3.3414087 2.1316166 -4.097386 12.056446 -7.265177 0.17174551 -6.166344 -0.44162658 -0.05055155 -2.9335635 4.7957315 -2.1000564 0.12140034 -7.456637 0.29063728 -2.204521 -6.9427433 -8.230614 0.20434625 5.298477 3.2439604 0.25421652 -5.554735 -1.9173574 6.115854 -2.2595685 -2.158961 -1.7450888 -5.1447134 9.036089 -4.896909 0.48539343 1.1521587 3.7750895 7.4516616 0.72715044 -0.6734987 -4.874485 0.6759776 9.146768 -8.9583845 7.8359933 6.6812315 0.5444409 5.304855 3.9311523 -1.2098006 -10.942109 2.9223943 10.487676 4.205558 2.1197343 -1.1899498 2.742673 7.738153 -3.5645268 0.9132046 3.368295 4.2546687 8.942501 -3.6629288 -6.3045144 6.234366 -5.467727 1.8429754 7.007342 -5.068111 -12.148649 0.9358912 -1.5455139 -1.789339 2.6841059 2.5140777 2.9671378 -6.6168675 -3.0272732 0.26341704 -9.6993685 -2.73836 -1.255782 -4.8612313 13.402007 4.394671 -5.5475574 -4.320889 -2.0340292 -0.638085 7.4262075 -1.13268 1.895188 -2.9819467 1.6731508 3.432434 -5.0358047 5.6513057 4.882365 0.57532036 -6.938765 -2.8771362 4.459236 -2.2225988 -5.8195786 5.264252 -2.465724 1.2565193 9.466859 -0.17234857 2.441099 -3.1725936 -3.0087826 1.5446489 5.01461 -2.7138817 0.9931379 3.251902 7.083461 -7.7370224 2.126491 2.9453998 5.099702 4.5185275 2.851896 -6.4942756 5.1963043 4.355157 1.3833288 6.230045 1.5517462 1.6592567 5.0919366 1.7977737 0.04765772 0.366739 -2.9626443 -0.84629995 7.0310674 -12.503214 -5.0303025 -4.7174306 -7.2723365 -3.451046 4.3987703 -5.196292 1.3189406 -2.2888954 3.933535 7.2035513 5.6169424 -1.4420509 -1.1436324 0.71789515 -2.3917217 1.646037 -1.0417132 -3.050861 -1.9639286 -10.934658 -8.618263 0.98347896 -4.6841726 -2.0345075 4.0387216 3.3084075 -5.2121873 0.6534981 5.869895 8.3899765 5.3038254 -1.2164991 -3.531326 1.0374033 5.300846 -5.0929704 -1.0060083 -7.048052 -2.3858807 -3.2713807 -8.062731 2.9736083 -8.8625765 -2.565995 -1.27458 0.40615684 2.0547512 3.408419 2.065904 -3.1863914 -1.4112644 11.219904 10.790431 -3.8590183 1.4640363 4.64243 -4.3344607 -5.404763 -12.719903 -5.2118444 -7.772983 5.6923885 3.5299869 -4.816019 -1.3371792 -0.18880096 6.3591623 1.8234528 0.13970059 0.25046703 12.234662 -2.1690674 3.1774256 -5.900105 3.1468744 -0.6050235 1.0592082 4.91649	Stryvomitine is a monoterpenoid indole alkaloid with formula C22H22N2O3, isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an olefinic compound, a primary alcohol, a tertiary amino compound, an organic heteropentacyclic compound and a cyclic ketone.
9835143	-2.5554528 3.6107442 -1.0943233 -5.0168977 1.7357293 -8.189362 -3.1551855 3.7271676 -2.6998458 0.6163232 2.457177 -6.782379 1.6981483 -0.5611553 -0.79365075 -2.9257019 -1.5899968 0.18311147 -9.093763 4.1409464 -6.182083 -3.6716776 -2.4217796 -4.6774635 -2.1121383 2.0547235 1.1247605 2.811082 -3.8395383 -5.6623807 0.24806799 -2.704291 2.0575387 3.9343364 1.6081883 2.3260386 -0.5194951 3.3189619 2.3170378 6.087089 -3.1198802 -0.1687331 -1.9623322 -0.734093 -7.855332 -0.674176 0.59344804 1.8468003 -2.4525614 4.0314517 3.442591 1.9768275 1.1116359 3.0018704 2.6397502 -1.0475008 2.0896285 -0.75797117 -2.5303967 -2.9673092 -1.4444216 -2.9897618 5.332366 2.8681986 -5.667471 3.672093 2.8174944 2.4753366 -0.36981052 1.3702228 0.75594646 5.195406 -5.62975 -1.5927966 -3.4715853 1.032471 -3.9572847 -1.0792685 1.576297 7.416673 -3.8095117 -2.5148268 -1.4818872 4.923317 3.1724207 -1.8969237 2.6817594 3.235284 3.0422559 0.75375247 -3.1727216 0.094722375 -2.2860987 2.728505 -1.7054418 1.0705146 -0.010716051 -0.16432583 -5.282584 -0.21592808 1.4929883 1.4931791 -3.5398645 -4.1877904 0.978275 -4.0690646 0.80512154 -0.82799655 -1.2195562 3.389419 -2.4236734 -4.818818 -4.0047545 0.63317204 2.8947217 -2.1722062 5.107603 3.9438858 3.8561316 4.506214 1.816303 -1.344003 -6.0233727 -0.42408505 3.6412122 -4.5411005 8.013311 7.397541 1.7722273 0.9940586 8.463223 1.1335337 -5.545535 4.835015 6.900056 -0.12084705 -1.9060185 -2.740115 10.175649 2.4804077 -0.23561175 -2.0996947 2.16974 5.5359964 8.424326 -8.388054 -0.9487337 3.9673831 -7.0304565 0.87705314 3.6540968 0.8867215 -6.9856133 -0.15144755 -0.6481881 0.24722348 7.281142 2.6347451 4.826022 -4.056788 -5.0511203 1.4435458 -2.917869 -5.4812503 2.1462321 -8.565255 9.263144 2.464324 -2.2969406 -0.53300977 -4.017891 2.119028 4.382299 -0.6032982 1.0788565 -3.3183222 8.21429 5.191598 -5.2627444 -8.414995 5.25019 -2.9625008 -4.236263 0.018717192 7.3108473 0.7299659 -4.4033904 1.3800344 3.1330762 3.2014387 11.495973 5.704243 1.8115972 -4.186453 -4.3368382 1.2279309 1.8344964 0.8473195 0.99999076 -3.5513506 -2.6065207 -5.916435 2.120754 2.194325 -1.5135261 0.75867945 4.2243733 2.641123 6.10647 5.5083323 2.4462209 3.2436724 1.8191131 1.5265149 4.228026 2.6983013 -5.030125 1.649672 2.4110074 0.23231019 0.7112287 -1.038241 -5.127496 1.5509963 -8.363541 0.5749068 -1.763001 -1.683871 -4.2104416 1.911141 -1.8125677 4.085803 -4.7198873 -3.151077 2.402064 3.5484667 3.896689 -0.17927009 0.99338937 0.67212296 3.3666387 -0.3269964 -2.52986 -0.69844073 2.0597281 -4.3270545 1.015909 0.40285832 -3.029638 1.7621688 6.0802355 3.1574442 -1.7319264 3.3898115 -4.189035 3.2805762 6.3048573 -6.3237004 1.9781567 -1.5296975 -0.09923522 -4.962651 -1.0769607 0.6573264 0.17396018 0.36591622 2.690359 3.1907191 4.9244 -1.6385447 -2.7146697 1.5040574 2.8986983 5.6599145 6.745409 -3.6651092 0.7937804 0.34107792 -3.2526388 -2.4615617 -3.093634 -2.4559171 -1.5318465 2.7167435 5.7410903 -3.26789 1.7102774 0.53591377 1.9703783 -4.2284184 8.801106 -1.1639137 2.846563 -3.4663396 -1.5084231 -4.215985 1.1966213 0.68000203 3.5974398 2.8961637	Asn-His is a dipeptide composed of L-asparagine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-histidine.
9732	-0.84175104 1.9458065 -1.419807 -0.9898096 1.9520936 -3.6053076 -3.476372 1.3507421 -2.5944285 1.0636625 2.0314226 -2.5693448 0.4361527 3.7254505 1.0903674 -0.79415417 1.0655277 0.052056983 -3.968964 2.1214852 -2.505125 -1.6539522 0.30704325 -3.2315621 0.8891195 -0.675709 0.20793237 1.7573628 -0.042776495 -0.52689767 -0.54039156 -0.3578568 1.16391 1.3474741 -0.9867263 1.2602737 2.716787 0.5201429 -0.6664293 -1.2402444 -1.4380316 1.0111508 1.7396394 -2.151737 -1.4125798 -1.6488912 2.9826217 -1.748212 0.078440785 1.610204 2.519146 1.4942 1.1555021 0.9609948 -2.536774 0.4249677 -1.4051888 -3.1600456 -1.5749376 -0.0704927 -0.65236133 0.34289113 -0.18280244 -0.3191258 -0.06120666 0.48762435 -0.023733646 -0.66393137 -0.99916196 1.7599219 0.17684963 1.246935 0.79959226 0.72729754 -1.1053349 -1.600966 -0.8614617 2.7830026 3.3999586 1.7590214 2.0603924 -1.8325303 -0.21430154 -1.2591586 -0.26122546 -1.4987535 0.8273191 -0.6416173 3.998558 -0.8308352 -1.3730752 -4.2832847 0.10635027 -0.23247585 0.51061285 0.47489342 0.08932322 -0.2020866 -3.8935966 0.52899873 -0.669981 -2.0943887 -2.2922812 -1.5545504 1.7980602 1.9605614 -0.40244535 -0.8363174 0.52831554 0.010260664 -1.8342743 -1.7692705 -0.6404686 -1.1930199 2.3475647 -2.6266267 1.5950311 0.45633945 -0.23925361 2.1242828 0.80989087 -0.9650035 -2.6452088 -0.85216135 2.7369368 -1.9098413 1.2741051 2.9109802 0.08197745 0.35807315 2.503853 0.22414269 -3.4196548 -0.43206954 3.278174 2.0973406 -0.8528739 -1.9026285 0.2677285 1.2669879 -0.50610036 0.60290176 0.4680841 1.9607242 4.209449 -3.5332265 -0.751038 0.28816426 -2.7756255 1.1287199 3.64781 -2.8939922 -4.1934786 1.2813935 -1.4213762 0.056810632 2.4298067 0.3122756 -0.4186239 -3.2699177 -0.019838344 -0.96205235 -0.5791554 -1.019391 1.9300766 -1.273062 5.0769653 0.41369283 -0.8445321 -1.6345379 -0.47590092 -1.0133928 4.0296435 -0.48572344 2.6421356 -2.0623202 2.1090734 -0.9345427 -2.6406696 0.99013776 4.331328 0.21721654 -2.8738074 -1.0912805 2.8853211 0.0993561 -3.4245152 0.096830785 -0.41048154 1.2543473 4.1504207 -1.0591353 -0.7147134 -1.4349648 -2.5805771 -1.2180547 2.0261674 -0.38327157 -0.8154342 0.21189722 1.3328893 -3.8354626 0.6666993 0.6739753 0.18350244 0.13218284 -0.6558034 -0.83259016 3.3005123 1.3996012 -0.48378295 3.327837 0.8716117 0.6893433 2.999806 0.7254305 -1.5945741 0.82831275 -1.5637509 -2.054759 1.3705406 -3.9309583 -3.4137108 -1.5975251 -3.0352716 0.08210728 2.2256987 -0.34022853 0.59461313 -1.2723304 1.5117612 4.5418296 1.1486578 -1.1235366 -1.3054321 0.6264571 -1.6975869 1.630398 0.8211822 -1.2287517 0.35412642 -1.3945303 -1.6790783 1.685558 0.1133264 -1.4190128 1.6857693 0.46498477 -2.2144034 1.0247873 0.9109746 3.248315 1.5162739 -0.09607507 -2.3743253 -0.50320387 1.3313137 -2.1306517 0.13283472 -2.725119 -1.2786746 -0.84468627 -2.1851373 2.1560724 -3.620418 -1.3900564 -0.584434 0.18263015 0.012572646 1.6609417 1.5178338 -0.1454855 0.24800879 3.1402638 4.6247296 -1.8853822 1.2990261 2.4588304 0.370785 -0.12293109 -3.0580833 -2.59644 -1.8555479 2.9919899 1.0888321 -1.0529574 1.6039793 -1.0757868 1.6768088 0.23927875 0.78177166 0.9094354 3.3325884 -0.7320881 0.76256204 -2.6496246 1.3044903 -0.0805365 1.1147528 1.9751432	4-fluorophenol is a fluorophenol that is phenol in which the hydrogen para- to the hydroxy group has been replaced by a fluorine. It is a fluorophenol and a member of monofluorobenzenes.
4790	3.4229312 4.9169545 2.298665 -0.52765757 2.7192764 -0.27104038 -1.5507157 0.8025539 -2.06273 4.105116 7.0424714 -4.888981 4.010464 3.001876 0.5723686 -2.5230308 1.326561 -0.3666903 -5.9204693 5.1173697 -2.1880271 -0.48826116 -3.6360424 -4.042443 -3.522997 1.9691446 -0.6179482 4.4165196 -3.665261 -5.194233 -1.0553855 -0.5220026 -3.133361 5.234388 4.965406 0.9317423 -1.8002771 5.5392637 1.4243002 -0.19957747 -0.7925828 0.07897481 -0.45252034 -0.012476087 -4.2519007 -1.2498931 2.5065079 -1.6558104 -0.68546665 0.14612424 5.449361 -1.3904958 0.87243897 3.2408092 3.4084268 -3.860028 1.0729237 -2.3689325 -2.3188732 -1.3492324 -1.8900678 -5.377922 1.6898419 8.9130335 1.3575072 0.65917337 -1.1727813 -1.3606951 0.15427144 1.6110094 -1.6311095 -1.36971 -3.7005885 1.9184527 -0.28652662 2.252531 -2.910514 1.6050359 -0.38902736 0.5727129 -1.5531135 1.6735573 0.2658633 2.6777363 -1.676204 0.0788642 2.0044875 1.4995614 5.085239 -2.3055115 -1.4001027 3.2469573 2.4181943 1.2819805 -1.2276207 -0.10036889 3.5811903 -1.5960717 4.7998915 1.5278437 1.0437024 3.593402 -0.6552807 2.2826355 -4.0460587 0.90638983 3.803433 -2.229323 -1.4343027 7.6180997 -2.683561 -1.3571913 -5.1619086 -0.63288957 -1.2161047 1.8217295 -1.7181046 0.3933317 2.3860888 1.0418011 3.52139 0.3855119 -3.362065 -0.74860406 3.7950108 -5.456953 7.1264806 2.0307581 2.0581179 5.882448 4.971334 -1.2143576 -3.555993 6.2369595 3.003744 -0.13722067 1.6254447 3.1672316 4.2767177 3.5536122 -0.56986874 1.9386889 -1.0686789 0.8668833 5.1759944 -2.841893 -0.5783306 5.6572475 -3.2100778 3.3403983 0.4173872 1.2699895 -4.461089 0.77919865 -1.3298157 1.0617436 -0.4800954 5.5652485 5.4790354 -2.71867 -6.0211334 -0.6274792 -5.879747 -0.87446755 2.7772784 -1.5251455 5.7303133 5.1642385 -4.7266154 1.4745691 2.3060722 3.2096443 1.1495956 1.592046 -1.0641452 -1.3974572 7.934428 2.609249 -0.75577796 -1.9138939 0.09629919 1.9705497 -0.1624986 -0.7649512 2.820847 1.5171535 -1.3248011 -1.3282406 0.86112034 -0.05306527 1.4174827 3.560514 -0.99882185 -2.3918808 0.39115506 0.57519305 -0.46724236 -0.30269015 1.0510446 0.36879015 -2.1952102 -2.3121486 1.4507618 3.4415886 0.76425797 -0.013568729 0.030602172 -1.0493263 1.6093029 2.1859949 -2.711922 -0.5570091 2.5090523 -0.46445113 0.09299165 4.3674955 -2.7994854 2.3939388 3.7667189 -0.14252189 -2.0159721 -0.4336938 -1.5243393 1.3976108 -7.542061 0.21529365 -1.0572916 -1.4972957 0.44614252 -0.9985038 3.9905288 3.063957 -1.3445711 -3.8059888 -0.25465184 2.831577 3.9018788 -1.0793078 -0.26204592 -0.23181054 2.5039546 -0.18506867 4.0975895 -2.1727087 -0.013797067 -1.2104373 3.570664 -3.014984 -1.1288426 1.4074019 1.2950221 0.4259193 3.0748258 -3.1524496 0.8387044 0.24833587 1.19201 -3.8755875 -2.3146117 -1.6598077 1.9692416 -0.2258763 -5.846753 -3.465948 4.312781 -0.31657326 3.1547155 -0.07342571 4.6044264 0.68987614 1.100681 -1.854433 5.3822827 0.3846819 4.910441 0.37816644 1.3782543 -2.7760377 3.3745966 -2.4249427 1.0013727 -4.058989 -4.741901 1.6646727 3.3944845 1.7249734 3.3604136 -2.561948 0.84068245 0.5009689 4.0622673 2.1187708 2.0631723 -1.8924968 3.985689 -2.5017605 -2.061186 2.8731604 0.27785617 1.7335346	Phorate is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from an (ethylsulfanyl)methanethiol.
45266502	4.063934 6.361528 4.9860816 -5.090429 -6.09205 -7.8716664 -2.8086739 3.314077 -3.4309347 13.025577 8.307244 -4.3863935 0.24606523 4.9442015 1.7249795 -1.8815902 11.334109 1.216112 -17.009222 5.026243 -7.600995 -9.870358 -4.601834 -13.181044 -9.266604 7.208517 5.163218 15.781896 -3.03179 -5.9718246 -1.2249588 -5.659966 1.4383351 11.06436 15.350274 5.1390963 0.8803077 11.092994 -2.7054057 5.283275 -5.081975 -7.969864 3.8061588 -1.2728763 -8.473217 2.6081676 2.501256 3.1802564 -2.790291 9.19783 7.976044 0.73841894 10.835371 2.7832496 6.1882205 1.8109624 0.14597438 2.9657168 -0.592234 -6.103774 3.9828303 -10.282032 2.1918342 13.721953 2.1374383 -4.319706 2.6561108 -0.03992281 4.57719 -9.023033 1.1447175 5.264151 -9.81844 3.8223305 -0.43470418 0.12909463 -5.1406097 9.245679 2.2231638 -0.57945204 -5.7106113 -2.6637034 2.7367568 7.324259 4.318246 -3.0331345 4.7462707 3.2565763 10.869949 -4.1672397 2.4357975 2.1191928 6.0330043 -1.0144814 -2.4113402 1.4438622 2.0239859 2.4690192 1.7394764 1.7534772 7.821995 2.6739275 -5.911114 -2.138625 -1.6377628 5.436494 -2.9425862 6.116511 5.385177 11.747078 -8.657372 0.0144712385 -7.0187345 -6.424771 3.5119681 -2.8120418 -4.7123547 4.5354633 6.145548 8.491755 10.719219 1.4153306 -5.190754 -1.7609636 3.540555 -17.300287 9.705572 10.952666 -5.9501514 12.241391 7.7092514 -5.443496 -10.271731 5.512761 11.1005125 0.47670874 5.4204335 2.7936819 16.738043 4.3820314 -9.370381 1.419694 5.5250597 9.553802 14.263663 -15.890506 -7.837419 13.856841 -11.301919 4.28192 1.9713808 -1.8772044 -12.045212 4.1615953 -3.6472216 3.9617746 8.326238 11.8369055 16.533241 -3.40948 -13.3986845 3.7356853 -6.5813203 -6.968875 1.6054 -0.11549988 13.026997 11.961658 -8.2274685 4.1606903 3.684613 11.021202 1.3685267 0.42350796 0.066717565 -2.1766229 14.998814 8.979306 -7.1278 -3.7217443 2.1812518 -1.0723375 -7.493009 2.6692817 6.053847 -0.10897666 -1.641837 -2.2896318 3.6253319 5.012032 6.3066573 12.825427 0.689789 -1.0730419 2.717304 11.1905365 5.6553855 2.0386705 5.485398 4.391807 -1.0509468 -0.21235907 6.7471857 6.2297955 1.1599303 -4.8748903 -0.979969 -4.7446985 1.708134 1.4070898 1.9394295 3.7364225 1.9515512 -8.0324955 3.57773 1.6047193 -4.877578 -1.6618066 7.4758863 -2.1412308 0.80338717 2.2411032 -4.4451714 7.48681 -16.215162 -4.129418 -8.051667 3.5938306 -1.2645886 3.4917166 4.1396627 2.7562919 -0.5216751 -1.7705295 0.16481468 -0.111488074 11.582386 -1.0905048 -7.395581 -6.040398 -0.5452037 -1.3473245 0.66056633 -3.5032122 4.86644 4.6184506 -2.1012588 -0.62941253 -6.529581 5.326615 9.63954 5.784913 -0.005612433 6.7458873 3.4230006 -2.7936275 7.891136 -10.030436 -8.277225 -1.677066 -1.0379275 -4.0864916 -2.6155133 -5.0652633 3.1991472 -1.0478337 9.42896 -4.15993 11.037303 -2.9021132 -5.42672 0.81678545 1.6919537 2.0859904 7.6721287 9.874877 -3.1500292 -1.9199884 2.6277575 -3.7022238 -7.4009967 0.92548543 -7.3196197 -3.145491 9.659628 -2.282876 -5.0506105 -3.4048994 10.807136 8.679909 7.9785204 -1.5216118 13.631972 -3.0182185 0.92752385 -11.840156 3.2308834 4.6486363 9.430054 3.716253	Carboprost tromethamine is the tromethamine salt of carboprost. It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy. It has a role as an oxytocic and an abortifacient. It contains a carboprost(1-) and a member of Htris.
52926587	5.6306424 13.8845825 5.146407 -11.892401 2.4749994 -12.240207 -5.5992413 10.183431 -6.7554755 7.126143 12.989237 -12.567298 2.544993 -4.192649 -2.2418594 -6.590319 1.0454409 10.035494 -19.959911 2.0802906 -9.971215 -6.6999197 -0.69400626 -20.44214 -7.3174276 10.187699 0.71117806 16.157106 -10.798107 -11.333852 1.6841885 -8.67051 -4.3401585 10.678684 15.525996 10.38419 -6.6062655 23.655787 -3.2349365 9.475295 -5.098378 -11.980308 -3.386558 -8.202989 -18.456064 0.7131688 -2.4995644 6.907556 -1.9809206 11.705003 15.057403 6.7278647 10.716481 9.635005 10.202166 -12.63887 2.5255508 -1.4495277 -2.5696704 -7.7184 -2.2828493 -19.24752 4.66128 23.479681 7.696233 1.4340739 2.1485884 -3.8683906 9.942981 -2.1651783 0.27395025 0.5883482 -11.363732 10.546188 -4.5239234 2.1328447 -6.367456 12.85823 3.9915886 5.033314 -11.54563 -3.1664982 0.6794191 11.445517 3.3427057 -1.0064492 8.776594 8.245628 23.290209 -11.961137 3.5914707 8.414035 10.577784 -2.2237442 -0.7565425 -0.40649343 6.561866 -1.6858792 10.883218 10.456017 11.611918 8.094951 -10.415478 -3.0448277 -15.627315 6.299449 2.5709312 1.091829 5.726048 16.809471 -8.530897 5.135908 -15.860354 -3.123663 3.9887314 0.7266847 -6.961232 6.6183114 11.515434 14.208768 20.836588 5.7164273 -13.246302 -1.4489915 9.037208 -27.259882 16.412151 21.749596 0.83766425 14.717221 19.453176 -9.516246 -9.808655 10.336143 17.028664 -4.400858 7.2990265 5.883126 25.840961 3.3962717 -11.621955 0.25693905 -0.79864424 8.862915 22.38179 -28.273006 -6.981217 21.881384 -16.66897 3.5643353 6.9505363 1.3006029 -16.002851 4.4607897 -8.2004595 7.4991226 12.73763 21.557352 28.567398 -4.251252 -20.41985 3.6198912 -12.11388 -12.607105 13.904 -0.34072903 15.502771 15.195454 -11.580057 13.1263685 9.806343 16.783451 -0.6195809 1.0225291 -5.721428 -1.6485399 27.107752 10.573988 -17.99691 -20.438908 1.1038518 2.0942063 -9.796316 3.055458 13.071439 7.7819786 -1.8387468 1.4853635 9.345648 13.266276 4.5100646 24.46341 -2.4199185 -1.7429109 -0.23095047 3.1418781 5.406784 10.845686 5.764458 2.9028294 -12.931722 -1.8787814 7.9305696 8.567565 5.4664507 -10.038976 0.9630796 -0.26215816 1.5000722 4.684279 -6.644912 -1.491087 7.5751657 -14.66734 -1.132865 -0.12797667 -10.151645 -2.5990512 19.815548 -6.0835967 -7.1656632 10.441765 -9.484267 10.825364 -32.03343 2.5878067 -10.511201 2.9152806 -10.262745 10.9104395 3.7570407 6.3592525 -9.137845 -10.245624 2.8367102 0.6461834 22.53348 -0.9069885 -10.893898 -1.7148297 -0.7134594 -3.383608 6.3532434 -6.397462 8.856885 4.8151183 1.4649819 -4.1941295 -5.3706527 14.33161 11.5803 -0.49857625 -1.5424063 1.3387531 3.8385837 -5.159424 11.051563 -15.564916 -11.162951 -5.3813972 4.0909033 -10.716484 -0.09644854 -8.11327 12.098874 -1.1280804 2.2303443 -9.461191 13.589373 -8.1578455 -7.412356 -4.3915205 3.088401 1.1076541 6.7074394 23.812248 -7.374687 -11.899981 12.706038 -5.14387 -6.725771 -1.4781954 -7.057496 -3.1924226 16.689241 5.373846 3.627721 -5.439188 12.087752 7.923941 14.950435 2.1537776 13.502294 -3.7717135 7.99104 -13.494342 5.2659664 0.25412804 7.457559 10.464318	1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and lauroyl respectively. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a dodecanoate ester. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
52931193	6.7795396 10.4208555 4.444876 -14.32348 8.305402 -11.274109 -5.2202516 11.806662 -11.385706 7.3503046 15.293056 -16.449787 3.0076504 -1.3930852 -1.497968 -9.761491 -4.4653754 10.526441 -23.21768 0.3904387 -12.210803 -11.433819 -1.8193913 -24.055967 -9.190271 17.236736 0.95622927 18.619688 -12.289808 -13.513319 1.87531 -11.031477 -2.7390249 11.812636 16.004568 13.744105 -9.193565 30.246017 -5.0120826 13.763259 -5.7225113 -18.198046 -3.38993 -5.0115514 -21.941544 1.5225661 -1.4431745 4.1311336 -1.2362703 9.591119 16.88381 5.5977573 14.370449 8.743465 12.918171 -16.070095 3.278417 -1.7954679 -0.95788145 -9.582676 -2.0132551 -22.323528 5.742063 24.553068 11.558255 2.5183766 0.06666812 -4.287848 7.4765954 -6.9140167 -0.85159385 -2.2605093 -10.975774 12.374661 -3.0663362 3.9541647 -6.954666 10.8838825 2.8338037 5.4556317 -13.721412 -3.2389855 0.9006725 13.899493 2.7761376 -1.6027589 9.211567 6.826717 25.633244 -10.254558 2.565783 12.3507395 13.0355425 -4.216758 -1.3237267 0.8574121 6.0289617 0.10092743 11.335976 16.457357 12.298278 10.807275 -8.655981 -1.1123059 -19.159037 8.702892 2.857107 0.4056347 9.729387 21.40354 -13.836066 8.50654 -19.203415 -3.7454906 7.0986886 2.7765262 -5.1555905 8.051899 12.367439 19.063097 26.06047 6.5472617 -16.291603 1.024539 9.649522 -36.24145 19.01727 25.53507 2.0420074 15.797679 23.135267 -14.355496 -9.349683 9.039835 14.467884 -4.238803 10.920345 4.337734 28.932787 -0.58915544 -12.581445 3.3622754 2.4951222 10.626951 25.223215 -30.688282 -7.628137 24.99066 -18.660467 1.7980517 8.353035 -0.46231592 -17.938559 5.7339644 -11.898055 8.823126 9.892029 23.059742 31.34125 -2.285876 -18.817772 8.241429 -14.0082245 -15.846307 18.659405 1.0244118 11.418954 19.999958 -9.84702 15.326524 11.087055 22.685621 -1.7476673 1.9090505 -5.3957233 -1.9733608 33.158936 11.111737 -23.204098 -27.6334 2.2413518 4.9248996 -11.197865 -1.74316 15.721814 9.74317 -6.3306026 1.5161731 9.803383 17.788244 8.70871 28.108152 -5.739693 -3.7403123 -0.7819197 2.5997164 1.3261063 13.640317 9.367949 2.9484732 -14.203024 -3.3049004 7.0094223 6.1723785 6.822608 -12.559015 1.1400809 -0.70602655 3.2070277 2.3159049 -8.7381315 -2.8227332 8.983291 -17.414259 -2.357677 0.6733016 -12.414167 -0.2601189 19.558607 -7.203177 -7.1596117 12.106735 -10.18668 7.3558393 -35.020664 1.135118 -12.044055 -0.95179266 -10.716716 15.22062 1.7605164 5.8327165 -11.145801 -10.34813 4.2064314 -0.48528516 22.471537 -0.30936775 -10.94273 1.0853155 -1.3854485 -5.5585523 8.244603 -8.042999 9.719515 7.6553545 3.2466571 -4.960302 -6.721069 15.776849 10.190922 1.8887236 0.9685089 4.9528456 2.752623 -6.0195584 11.907724 -14.409309 -14.232078 -10.233167 6.287797 -11.392885 -2.4553792 -11.055848 15.780158 -0.37058812 3.3906538 -12.839314 16.302534 -7.3225193 -11.168425 -6.375963 5.0224576 3.184223 4.8247437 23.31736 -7.264351 -9.670698 14.663843 -8.738647 -7.317897 -3.3187628 -8.261516 -2.2886202 18.757267 7.740629 4.7023945 -1.8833642 12.409212 9.972434 18.707447 6.5758457 12.513179 -3.6733215 9.566963 -14.824127 5.129871 4.384999 9.463712 10.752113	N-heneicosanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the acyl group specified is heneicosanoyl. It has a role as a mouse metabolite. It derives from a henicosanoic acid.
13526	0.19174269 2.750046 2.0952156 -0.100560196 1.8724242 -1.8485143 -0.47906142 -0.9713196 -1.3732871 3.056715 4.9104486 -3.9709988 2.4247732 4.194858 1.2921243 -1.6366466 0.89802307 -1.8726976 -5.445785 4.9374056 -2.4242122 -1.3692104 -3.066258 -4.7646008 -3.1047418 2.7834325 -0.39275223 6.230949 -2.6579688 -3.737108 -1.3196939 -1.0707965 -0.8699447 5.623815 4.0467286 1.350101 -3.5044003 4.9141803 1.3192358 1.1776156 -0.3992165 0.41399318 -0.41849273 0.44222093 -2.914797 -2.808781 2.598473 -2.4996648 -0.2555629 0.73490167 4.8767014 -2.2366161 2.070353 2.6444182 4.098142 -1.7869503 1.2719451 -0.67489916 -2.0536413 -2.3349707 -2.4282203 -4.645622 0.6932738 8.237067 -0.29530597 -0.49771884 -0.48641464 0.19444996 -0.62883717 1.6511106 -1.2089826 0.6006657 -3.421601 1.7141083 -0.49107033 0.6833885 -4.371687 1.6593733 -0.9733808 0.95993364 -2.63324 0.10240802 -0.7283647 1.8197676 -0.012483954 -1.3590597 -0.94839036 0.49532685 4.3743315 -1.3340976 -2.4526198 2.4479506 3.2296138 2.6135192 -1.2685778 -1.053808 2.7961457 -1.3742896 3.8195715 0.9345292 1.3361875 2.9173806 -0.31472266 1.2909446 -3.1776009 0.40972948 2.2509081 -2.3475344 -0.16752166 6.5514183 -2.6802456 -1.8159794 -5.52812 -0.18075028 -1.6871037 0.82483447 -0.53409433 0.058932252 2.1279395 0.80840963 1.7944736 1.369168 -2.4635794 -0.16562708 2.3275871 -5.1439757 6.825129 0.24584642 -0.9745598 4.089513 3.6363058 -0.8855358 -2.3324769 5.384021 1.3517098 0.5445354 0.6678695 2.4850361 3.786669 3.6052325 -0.31288373 1.6705638 -1.5181993 1.4649372 5.5116897 -3.281472 -0.81824714 4.7577777 -2.7816699 1.5786719 0.95368934 0.9673765 -3.3883948 0.9652814 -1.5741079 1.7904471 -0.49414766 3.7809322 4.869292 -3.814575 -6.03663 0.9506686 -3.1934884 -1.9664886 2.6008317 -1.5480983 4.8086333 5.8641725 -4.973268 1.3906018 1.8752074 3.0488 1.3302615 1.135696 0.47137243 -1.8491114 6.8283896 2.373219 -1.1314734 -2.0336192 0.2090738 0.9335917 -0.7336692 -2.0440822 2.33553 1.3111273 -2.9830167 -1.2329067 1.487702 0.332618 1.1669462 2.3011384 1.1213226 -2.6350029 -0.48111168 0.6632602 -0.41443938 -0.33623695 1.8868405 -0.5201715 -3.0534925 -2.0990107 1.5532459 3.589973 0.35351852 0.6563354 -0.027719665 0.29573095 2.0043554 1.2093436 -2.7601933 -0.34874463 1.3987339 -1.0037934 0.82833284 2.782504 -2.999131 2.5255835 3.4021635 0.64862627 -0.70575786 0.5539089 -0.88844633 2.2057297 -6.126928 -0.3617093 0.41782472 -1.1090078 -0.41435865 -0.43363297 3.452921 4.05544 -2.1803868 -3.4916413 0.1275092 1.9745545 2.5633302 -0.9637344 -0.66220796 0.25442255 1.945311 1.4474921 2.8451262 -2.06977 -0.17775038 -1.4660157 2.9474564 -3.0494156 -1.4375513 -0.8576463 1.1829011 -0.44329643 2.0146737 -1.92694 0.53694034 0.6230589 1.9289317 -3.8591995 -1.1425483 -1.0802048 1.43122 -1.9399569 -5.015532 -2.731583 3.9582973 -0.13900761 3.279004 0.21382523 3.8104875 -0.23682663 -0.24703284 -2.0649145 5.5597014 2.131592 4.4410715 -0.3855756 0.4822269 -2.399926 2.0930495 -2.5395885 -1.0606431 -2.9297507 -5.004275 2.475223 3.3477724 1.8411556 3.1968076 -0.5407001 1.0742061 -0.35363597 4.2194686 1.8558753 2.0102057 -1.7985913 3.4533825 -1.955243 -1.3566377 2.286768 0.49441028 1.8826306	Demeton-S-methyl is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an acaricide, an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 2-(ethylsulfanyl)ethanethiol.
29859	-1.9961085 1.1800464 -1.7340012 -0.56870115 0.2155566 -3.1932418 -2.0482411 2.7991776 -0.3730437 0.118409455 1.4282404 -3.8399422 0.21048264 6.2849956 2.4804277 -1.2280034 2.188321 0.3572578 -5.9387164 2.2356915 -3.5994453 -1.434497 0.04388035 -3.0798335 -0.2601459 -1.0623146 -1.5753467 3.5486393 -0.75889957 -1.5042799 -1.2145265 -0.6387115 3.1010442 2.0356035 1.3924274 2.2492366 0.447465 1.591925 0.15667017 -0.93863726 0.5913113 -0.042121366 -1.3731773 -3.6196108 0.35864183 -1.0833187 3.9753506 -0.7937701 0.72423315 2.6535966 2.9922957 -0.54759425 1.5661682 3.181262 -1.1070641 -1.1290098 -2.2606862 -3.514711 -2.031598 0.1802806 -2.3617878 1.185306 -0.5273789 -0.59826165 -0.7317171 1.3623706 -0.518983 0.56700987 -0.095346615 1.4063247 1.1346557 0.32441854 -0.4581551 0.13174337 -1.5300604 -1.4541178 -2.6056206 3.7144063 4.8761067 3.3597727 1.1038678 -2.511659 0.981743 0.32916224 -0.9163883 -0.7995546 0.92802006 -0.22949672 3.3797817 -1.9539288 -0.5752005 -2.695004 -0.5880747 -0.54500806 0.2817433 0.8357259 -0.37521297 -0.7412626 -2.015825 0.38547316 -1.6550975 -2.4403007 -3.7474458 -1.8165871 2.9065666 1.0546235 1.3243895 -1.8106959 0.57155114 1.121994 -2.6814766 -1.6726457 -1.5972683 -0.40580642 4.2927136 -2.1291738 1.839142 -0.5361442 2.40506 4.2465067 2.0941954 -0.75767744 -4.860201 -2.3943517 4.158248 -3.5916283 3.3531206 2.2731044 -1.1527032 2.2530947 2.9860566 -1.3000036 -4.890607 1.6353004 5.443756 2.544537 -0.18951425 -3.4366095 1.5397488 4.8806806 -1.8270742 -1.7653854 0.5187022 3.9273317 5.69653 -1.1449986 -0.26765412 1.9711692 -4.2283006 -0.2378498 3.2593975 -1.1199775 -8.7850685 0.29635513 -0.96105164 -1.2778667 3.0986557 -0.48610532 -0.3060319 -3.857419 0.6701218 0.28899455 -2.178279 -2.345708 3.848715 -2.4219058 4.0890813 1.9057689 -0.8288087 -1.5526929 -0.2816724 0.30219588 3.8330448 -2.971202 2.5296712 -1.5545897 1.8867517 -0.8839619 -1.0920104 1.9953756 3.0632246 -0.93726766 -1.9955091 -1.2037383 2.9467516 -1.4194001 -3.7998462 1.9989163 0.31216857 -0.900608 4.9334903 -0.9168818 -0.46998477 -0.40731388 -4.0102973 -0.10289925 2.4419305 -1.4202945 -1.442502 -1.2191879 0.555684 -5.038191 2.4295502 1.6618798 0.3791224 0.5611498 -0.766086 -1.7473092 2.4611034 1.427599 -2.3358724 4.825762 0.971868 1.1589682 4.108136 0.74282277 0.03731367 2.5117323 -1.9900838 -1.5013822 1.2573825 -5.520035 -3.2709744 -1.6903849 -3.552503 -0.40541127 3.766493 -3.5506277 2.400409 -3.5580935 1.5270156 3.789699 2.2841187 -0.17356406 -1.8708797 -0.92559487 0.21480551 1.2231072 0.42958778 -0.07522681 2.2851474 -5.043578 -2.981506 0.09998375 0.61356497 -1.3073 2.8608222 0.7449939 -1.9929534 1.7807679 1.8588471 2.6429958 3.0182412 0.32670042 -2.8001692 0.643245 2.107396 -4.229595 1.2552745 -3.6066835 -0.25219527 -1.2013094 -2.7719307 2.174884 -5.4171762 0.37483445 -1.2395008 0.39100078 0.9811316 1.7231054 2.481888 -1.8065581 0.2227899 5.7874894 6.1300497 -1.7800398 2.705466 2.7172425 -0.24663898 -1.7801821 -4.828846 -4.4582167 -3.7542086 2.8711815 1.5695531 -2.5099897 0.4741216 -0.9830751 3.8900526 -0.17959532 0.021656953 0.6129167 4.998828 -2.8202171 1.8527099 -1.5390689 0.8124493 0.58174455 1.5112427 1.100674	Cincreasin is a member of the class of benzoxazoles that is 2-benzoxazolinone substituted at position 6 by a bromo group. It is a benzoxazole and an organobromine compound.
2733531	0.029251263 9.956404 -1.559296 0.69944614 -1.2245374 -16.871649 -2.7422066 -1.9346657 7.920743 4.859525 0.4593131 -5.7052107 -10.5866785 8.188071 3.260813 0.8459388 6.3842 -7.059714 -25.722776 12.056614 -6.9695635 -17.344309 -11.8905945 -2.847547 -11.2661 5.0494084 -0.42301673 8.575705 1.3987466 -6.2668767 5.135811 -1.9596386 2.1925533 12.360278 20.231895 -2.1183965 -8.507732 9.745223 -2.8578432 -1.4297554 -12.728866 5.0896616 0.6141456 0.6638551 -3.168918 -2.1512163 -1.536217 5.0662384 -2.9104578 19.95636 7.268591 -6.218496 9.157763 0.21307945 12.504255 4.674283 -4.103269 12.222435 -5.8937984 -3.9903831 4.55835 -8.410101 2.0045605 13.591188 -7.129848 -2.3204193 6.021307 7.771488 -3.2006567 -5.778051 -1.7178417 7.02431 -13.321078 1.8413347 1.7334007 -5.9408116 -14.769674 13.652243 2.9088838 6.4139414 -11.705153 -5.880021 -3.9190814 8.0915985 5.179562 -7.188007 7.6475453 -1.1746845 13.085538 -5.3948207 -0.44665137 -1.9302639 -4.3261576 3.4774609 -4.880497 -0.48236635 5.332498 1.8450623 0.106839344 -3.1051095 12.557125 -4.446175 -12.816981 0.47138813 14.626157 2.6603017 -1.8541405 -1.1929663 -1.822948 6.4698772 -7.9595385 3.6844137 2.5485811 -1.4420918 18.603935 -10.746813 -1.4254447 5.612548 10.212805 8.710718 5.7865705 2.9840267 -13.452272 -1.2346557 6.797844 -19.546087 18.642853 7.0688457 -14.008783 7.49208 2.31002 2.503408 -13.380535 15.631143 22.328995 2.5047235 5.681731 -2.5637753 13.254479 12.612938 -5.4132023 -1.8372948 1.3081359 2.6535542 17.057192 -5.5474186 -9.86515 17.370274 -12.801053 0.96346104 6.4560843 4.476217 -7.229231 3.9615283 -0.18164976 5.274559 19.411896 8.486574 14.44453 -6.570593 -15.409121 -0.841782 -9.205074 -0.09882274 2.5506032 -2.3529046 27.742302 8.268105 -10.133174 -4.375019 6.65355 10.97326 6.9848266 -3.455444 -3.3079412 0.8192587 9.111179 11.598556 -4.1696835 -2.8352084 -13.150353 2.111435 -10.46867 -1.5670328 3.9367762 -2.9902058 3.48448 -8.610655 5.873161 -0.8296269 5.4731603 5.3385563 1.9745446 4.5017643 1.8915652 6.1555495 2.9681005 1.162067 3.0660641 2.7154999 2.288167 -2.0702116 7.293018 12.562782 7.3444214 -0.015465066 -0.32857093 1.5950363 0.3608074 7.7304845 3.370208 -1.9866871 -7.998363 -4.1188526 -3.3265798 9.408495 1.2338275 0.5627339 1.4527903 -4.3504043 -0.40066716 -6.6877 1.0332857 8.982091 -5.2876287 -11.885686 -11.018292 -0.22691773 3.2381532 6.780048 -0.38687232 3.0674412 3.0333765 3.3391583 -0.012834191 2.7240226 9.341144 -0.15628836 -10.077707 -7.5173335 -4.6415396 -2.1313477 -1.0153217 0.6293452 5.7559958 0.12823053 -0.9367843 -5.916947 -2.3617604 -4.8402176 2.8698003 1.588811 -5.4203687 9.941926 5.2112484 9.969407 1.0229084 -16.215044 -1.6706594 6.065602 -8.6135435 -3.0969353 -0.6241813 -2.9879668 2.9409769 -4.6940145 8.339122 5.976037 10.198848 -0.412872 1.4231832 -1.8100362 -1.9664829 -0.32307425 14.447292 8.754904 0.51262563 -5.3602962 4.6162295 5.3325095 -0.33122808 -7.31588 2.9218872 3.821895 8.461509 -11.317406 -8.965527 -1.6108891 10.398625 3.016187 4.7115607 -10.381019 19.378614 -2.2156038 0.16446687 -17.894287 -1.0087396 -4.3362107 5.0805826 4.0015483	Geneticin is an aminoglycoside antibiotic produced by Micromonospora rhodorangea. It blocks polypeptide synthesis by inhibiting the elongation step in both prokaryotic and eukaryotic cells. It has a role as an antiinfective agent, an antiparasitic agent, an antiprotozoal drug and a coccidiostat.
458937	0.07167566 7.8581133 -6.9861574 -4.8937426 2.5249872 -4.6500115 -11.048169 5.454888 -9.583268 9.339207 9.850936 -9.89856 3.1832337 9.405218 7.460997 -5.4540706 3.5234103 -0.0021973848 -11.864208 3.6604898 -6.724979 -5.0212555 -2.1989112 -6.4473634 1.9717543 0.815326 -0.9239422 9.424606 -3.218691 -10.985385 -0.5202451 -3.5308585 1.4396352 6.601995 0.43606907 8.099646 1.0466794 5.726172 1.3626825 0.1620611 -2.7129025 3.1366882 2.4202404 -6.468083 -1.7858298 -3.747463 9.460526 -5.6269116 -3.5250516 7.784065 10.016325 -0.46040925 7.307607 5.0367546 0.5527873 -3.45763 -2.4064262 -7.2008157 -6.176096 -0.15433274 6.0200853 -3.6111557 -0.32708693 0.42298317 -0.35191733 3.5147505 1.4212775 1.5753291 -3.5613093 2.025745 0.69004524 -0.44981417 -6.6883307 2.461864 -2.1368008 -1.0757372 -3.998477 4.006971 8.400137 7.6742625 1.6532911 -4.456295 0.4501227 4.459814 -1.157111 -3.431434 2.7990727 -3.1120937 10.576779 -2.4022045 -1.1013916 -3.2786198 0.4500451 0.8198259 3.037578 3.2764263 1.9750513 -1.0612295 -6.7966495 0.38015348 -6.100762 -4.668729 -7.6808605 -1.5465933 4.873657 0.705461 1.6409625 -6.850573 0.7252488 5.2444673 -8.89577 -3.5178516 -8.177197 -3.2733016 6.692133 -2.3418152 6.3446617 3.5404649 -0.43606746 8.939518 3.9078913 -4.2152834 -3.4548492 -1.5463346 11.147916 -8.042043 7.8284836 8.081641 0.70002997 6.752715 10.842874 1.4664193 -9.179864 3.0657783 3.492266 2.3589468 -3.7479763 -4.205377 3.4938474 7.303637 -3.9016402 -2.6540155 -0.5572563 3.1288595 8.992845 -7.8250914 -3.1275506 2.398401 -9.925732 2.0069373 8.670648 -8.366767 -14.130488 3.329127 -2.45915 -4.1733484 4.3290577 1.340792 2.4023597 -7.651068 -1.9003545 -1.7186402 -6.90096 -4.3945904 11.297514 -2.8163655 8.89682 6.5939255 -8.150723 -4.326898 0.5371992 -0.37659752 6.328883 1.21121 3.8834872 -4.378188 7.2808747 2.805572 -8.27207 -1.6471734 9.771296 2.3956306 -5.984738 -2.9950476 4.541345 1.7370028 -11.1712885 5.6661096 -1.4088581 2.3405476 8.886359 -1.9648317 -2.4179337 -1.5947638 -6.0580297 -3.6722834 4.7603993 1.863078 2.2095633 -0.7866925 -1.0680448 -15.960487 -0.31604177 4.553021 -0.6005544 3.3833656 2.24779 -3.5067914 8.552188 3.5022025 -5.722791 13.279039 6.4474936 -0.59586626 6.662143 2.0228395 -4.6375804 4.420842 -0.88724124 -5.756468 3.4535086 -10.755147 -10.571335 -3.304266 -9.7279625 3.3097868 9.787998 -4.943534 3.710495 -3.274538 1.1074373 10.860182 2.166067 -7.8264823 -1.4087338 3.6069958 -0.9301495 -0.7636165 3.714377 -4.342546 -0.014171224 -4.1975813 -1.7767575 0.7975787 -5.7904806 -4.1507144 9.0150385 -0.19017966 -5.815934 4.6538854 3.649852 8.122283 7.2818847 1.23027 -5.0166664 -0.74533963 5.74393 -0.6711911 -0.29630452 -10.169413 -0.19451621 -2.3747027 -9.37137 3.7407174 -7.9756184 0.20499545 -1.3058624 0.97560036 2.2747283 6.487313 0.9697725 -2.1779234 1.2954403 7.310067 10.349538 -9.543275 4.388779 9.447254 6.6337047 0.7351208 -9.504028 -8.77263 -1.3742895 10.345654 7.820669 -2.0925314 3.8250058 -0.2521618 4.5520916 -0.3688219 1.2882129 4.2348266 8.103519 -3.392211 2.849083 -5.5636654 5.1449456 2.4274137 -2.0493705 7.013981	Hoffman's violet free base is a aromatic amine, the hydrochloride salt of which is the histological dye 'Hoffman's violet' (used as a specific stain for animal chromosomes). It has a role as a histological dye and a fluorochrome. It is an imine, a secondary amino compound, an aromatic amine and an olefinic compound. It is a conjugate base of a Hoffman's violet(1+).
44575057	3.78815 8.702638 1.7731562 -6.0884066 2.27127 -7.708695 -2.1047442 7.478902 -3.3615682 4.217056 7.0579076 -8.102098 0.42714304 -2.4521008 -1.8685153 -3.8241599 -0.5083299 5.439922 -12.117432 1.705275 -7.110101 -5.3386235 -2.0381117 -11.993409 -4.9533467 6.5309553 0.2257674 8.261238 -6.3827786 -5.8813214 0.7138832 -4.159306 -1.4604945 6.4229574 8.07398 6.1590652 -3.850176 14.562998 -2.5718524 5.4295015 -4.199551 -5.979671 -2.202041 -4.368872 -11.226661 0.13811314 -1.3058069 3.468378 -0.9223669 6.5466495 9.086979 3.7878191 6.067326 6.0744534 6.9101553 -7.1576123 1.822237 -1.0982159 -1.6215322 -4.6960235 -1.1477442 -12.079357 3.743537 14.568615 5.2041388 0.8683005 0.19262002 -2.4584064 5.348838 0.019230448 -0.44062805 0.15667018 -7.2055826 7.0475903 -1.9750559 1.0464089 -3.6985838 7.0933595 1.5346731 2.8949456 -6.4095173 -2.7219174 0.25090557 5.956054 1.2969371 -0.9750259 6.5388346 5.007223 13.847953 -6.4697785 1.5340328 5.3435564 5.7068324 -1.4843268 -0.1250168 -0.061413825 4.9041038 -1.6638834 7.0250564 6.8034844 7.4845915 5.5235085 -6.6345263 -1.9626182 -9.176017 3.0923636 1.7311974 1.2610676 3.731553 10.175246 -5.233926 3.200758 -8.36346 -1.0758973 3.1471386 -0.47526973 -2.7185018 3.1220748 6.511766 8.387789 11.981185 3.9323206 -11.309528 -0.7788898 4.343728 -14.267555 9.041333 12.001652 1.0751076 8.030951 11.600441 -5.03825 -5.868778 6.380766 10.421585 -2.3244903 5.926174 3.3857744 15.336015 1.0917192 -6.6154 0.55254924 -1.1336533 5.56836 13.870725 -16.768465 -4.696328 13.300737 -9.719305 3.0245318 5.892045 0.83956647 -9.434676 2.4306533 -5.6318893 5.404632 9.096647 13.248798 16.7437 -2.1708121 -11.286941 2.05084 -8.485451 -7.3945675 8.071902 -0.39845133 10.369924 8.432364 -6.9138484 6.8844643 6.17967 10.579286 0.53987503 -0.3965313 -3.4415302 -1.1979043 16.381502 6.170167 -10.1230135 -12.227897 0.45281294 0.9803882 -6.16937 1.466867 8.397863 4.7657456 -0.31817713 0.5994573 5.209665 7.7069054 2.9059064 14.070748 -1.3919764 -1.1255726 -0.7442509 2.075254 2.654882 6.6499605 2.2942069 1.0553792 -9.026241 -2.0863464 5.454524 5.3139195 3.047103 -6.0368814 0.483095 0.9540428 1.0717509 3.7129557 -2.94268 -1.1953396 4.39575 -8.455402 -0.59578246 0.20756786 -7.2737174 -0.26845258 11.979032 -3.5093431 -4.941984 4.8506455 -5.011734 6.4256673 -18.44539 0.10412551 -5.749961 2.0696735 -6.6905146 6.333748 0.8615786 3.9186065 -5.9801245 -4.8692155 0.3679505 -0.124998316 12.980247 -0.55270344 -5.626633 -0.43374383 -0.14697073 -2.1494896 3.7041152 -3.6026287 6.458567 2.610263 0.74906546 -2.9749625 -2.1546721 6.840711 6.3015275 -0.41155863 -1.1351712 1.3406181 1.1116891 -2.3791187 5.319169 -10.095877 -6.55269 -2.717177 1.7118684 -6.2173824 0.15970814 -4.9987817 7.1263022 -1.4453897 1.2819657 -7.2517743 7.266958 -5.107638 -4.239839 -2.1624756 2.4103074 -0.49382937 4.2873735 13.565738 -5.140545 -8.523107 7.1436415 -2.7689612 -2.939937 -2.7845538 -4.5450454 -2.2956245 9.687721 1.3929052 2.7630455 -1.7790964 6.748578 4.1705265 8.918862 0.35714346 7.905343 -1.797614 4.010599 -8.273106 3.018061 0.34030396 5.813219 7.006478	1-heptadecanoyl-sn-glycero-3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-sn-glycero-3-phosphate(2-).
46224543	1.4194565 6.325018 0.4872672 -1.9135222 0.9236245 -5.8217483 -2.9097166 3.6762908 -1.0674955 2.325817 6.654769 -4.4288282 0.96263874 3.199173 1.4059956 -1.8466084 -1.4365922 -0.005720079 -5.579479 4.1941185 -6.0580597 -3.7454355 -1.97896 -4.015693 -3.4675274 -0.47727966 -1.3454826 3.8891988 -2.381343 -3.2860155 -2.3764648 -1.151745 1.7561115 1.5651568 1.2195528 2.9682999 0.7640848 3.3647642 0.36693403 1.2806605 -2.7184737 0.8477068 -0.18295324 -1.751028 -1.5051326 0.47919098 5.8373804 -2.928971 -2.822873 -0.9046855 7.3497543 -1.4631102 2.2534623 2.3245022 1.7291684 -2.0228708 -0.40628803 -3.2490606 -5.3386955 0.17873077 0.41869745 0.16021858 0.066662535 0.47646016 0.27611318 2.8739452 1.4968293 0.8191255 0.42966157 0.49910465 0.092366725 -0.14993301 -1.3626666 2.271481 -1.6247802 -2.1332421 -3.5831828 2.4887953 4.655507 1.411383 0.27414387 -4.701802 -1.218636 -1.3772736 -0.37455815 -2.8740644 1.1256628 0.9285945 4.019693 0.67936295 -0.7781199 -2.6693885 0.3027273 0.8716146 -1.447706 1.2607226 4.398079 -2.9221072 -1.6747657 0.31000242 -0.42965284 1.1086466 -2.755113 -1.2430834 -1.4851646 -0.75753117 0.8873589 -4.7165337 2.8342113 2.818403 -5.4069247 -2.8106616 -1.952853 0.15499766 2.7958786 -0.3377805 -0.9261649 -1.5429366 1.3656126 2.0843067 2.8527105 -0.7041121 -6.1372156 -3.6357913 4.6162786 -3.870739 4.650596 4.962861 0.19725984 1.515961 1.4064968 -1.9015838 -4.189139 1.852877 1.3826166 2.532924 1.8209983 -4.7576632 2.9689338 1.6111681 1.8803133 0.6057184 -0.90801203 3.0659 7.660886 -3.4224179 0.45414597 5.571583 -1.9123071 0.7948236 5.1377153 -1.966964 -5.9196024 -2.1777453 0.66512 1.659229 2.8059366 1.8675301 0.5483508 -1.5674189 -1.6718042 0.8276469 -4.4509826 -0.40998173 2.6757307 -3.4769433 6.2386804 3.5281415 -5.7343984 -2.8653638 2.651756 1.8547072 3.5996642 -2.5916963 3.1397345 -2.6596627 6.890558 1.1924239 -1.2478828 0.5189601 2.3307579 0.7013077 -4.196402 -2.079483 0.60989016 1.241971 -4.337596 1.7619445 -0.06881194 -0.56044054 4.449913 2.6608157 -0.14263931 -2.3648047 -5.788755 -1.1971407 2.513523 -0.57897276 -2.1938083 -0.66849566 -3.8970368 -5.565513 3.2907434 3.4218416 2.0142512 1.0545046 0.47591928 -0.55138063 4.730949 4.69239 -2.7391052 3.1401186 -0.27245468 2.5467634 1.2550735 -0.42760098 -1.6243637 2.1681633 1.3777692 -0.7570061 0.62921005 -4.748224 -3.8640947 -1.6503817 -2.8770502 -1.4328965 6.3854094 -3.5021882 0.8266843 -3.0553014 0.66247714 7.1370964 1.0686965 -0.7760067 -0.21073134 -0.06288999 -2.105082 0.26023152 1.4756094 0.3749012 2.2624865 -3.1378307 -1.3976244 -0.40790302 1.2326249 -2.0573547 3.2334204 0.48380908 -3.0185413 1.6933848 -0.6664866 3.6613376 5.153541 -1.8373685 -3.6612687 -0.69016284 1.7699276 -4.4038363 0.682616 -3.9020174 0.81438327 -1.171391 -1.4201413 1.2264104 -1.7202436 -1.7316931 -1.1369863 1.1174763 1.7710309 1.8909383 1.6587453 1.1467692 3.8546557 3.3781745 8.290894 -2.5437725 4.5718546 -0.026364267 1.8201846 -0.015280351 -3.082582 -6.0799556 -5.2725496 3.0073051 3.3993099 -2.3921294 2.396971 -1.5473832 1.0270824 -0.15979701 4.2956247 2.1737409 3.1230986 -3.4888828 3.8917756 -0.5614422 -1.1766939 1.0043908 1.737417 2.3020866	4-nitrophenyl methylphosphonate is a C-nitro compound that is a phosphonate transition state analogue with affinity for catalytic antibody (esterase) CNJ206. It has a role as an epitope. It is a C-nitro compound and an organophosphonate oxoanion.
91855305	-3.6417415 8.872155 5.427512 -0.71228373 0.7687912 -25.33184 2.886587 -0.78608125 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.500392 -10.976693 2.816549 3.4184935 7.470147 2.0028825 -7.3593216 3.055158 -2.343244 4.1032004 11.104006 21.169403 0.19313943 -6.79157 12.531483 3.3900175 0.27957863 -14.058364 4.786516 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463825 26.483078 8.889222 -3.8604295 12.765242 1.8578576 18.888319 0.13692938 -4.987327 12.330558 -4.583943 -3.1429791 5.6783204 -9.356169 1.5735579 6.6827927 -7.780188 -0.2158545 5.5155535 5.3411765 -1.6555718 -9.703211 1.2744743 6.075592 -12.320818 5.235711 0.20912445 -8.515176 -20.865133 13.982514 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194477 -0.50835365 -0.63993907 4.3442273 -1.9256668 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918538 -17.53771 -0.68950176 11.661287 5.1059155 -1.4943489 2.90046 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.9877646 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570824 10.235924 -0.11029601 5.890707 -15.353362 20.516405 26.683113 5.5546026 6.6991653 -4.364279 19.973495 17.067009 -10.59051 0.043942742 5.359038 5.687135 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367555 5.114836 -12.43861 5.0127115 0.21614589 7.2066507 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594612 -0.10320934 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.97272086 16.554815 16.061743 -3.8279228 -2.1670516 -13.540986 2.7911217 -12.452092 0.31195474 1.35331 -4.8303947 4.324677 -10.554864 4.408814 -1.2951686 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937423 1.545279 2.6700692 2.857987 1.4173591 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276876 -2.8442123 0.7935835 -0.20725223 10.26616 2.808643 -2.8236966 -9.599147 -4.775314 -6.6017227 10.4386015 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.9847477 12.499077 -5.117874 -12.324971 -11.976736 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162159 13.570319 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471718 -1.0291195 -2.8568513 10.682804 3.3170166 1.9003752 -8.680937 -3.494672 -2.4131582 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934175 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.244109 9.2020035 6.9119062 12.634853 -2.559824 1.4023806 1.0362087 1.3544112 1.3557961 19.317888 18.253464 -1.7847242 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369173 12.695848 -11.488305 -7.423477 -4.9910636 15.461267 4.7435975 6.320052 -7.491458 22.012423 -1.8381581 5.521445 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, alpha-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp.
122391313	5.3569403 9.0306 2.1665576 -6.058835 -3.522038 -7.9559493 -6.293135 1.0076092 -10.651685 8.656593 14.298632 -6.3844757 5.300905 4.338939 2.9594202 -4.8749533 5.797434 5.8515444 -13.073138 4.674798 -2.955533 -2.9392097 -1.1688945 -8.80781 -6.698683 6.286733 4.647311 13.994373 -5.2593517 -6.689989 -2.245044 -6.5699725 -4.613742 4.989368 14.6384535 7.6507344 0.44234037 7.5545826 0.19128975 6.345158 1.9088794 -8.518977 -1.0046691 -0.68319863 -8.002729 3.5010018 -0.28692698 0.76911086 -3.7499385 2.3195696 8.786624 5.8857627 6.784811 6.1039376 2.320242 -4.342561 -2.4481602 1.254948 0.8045984 -4.907167 1.1245097 -8.407494 -2.429622 10.24855 2.7637365 -0.3791852 3.239228 0.48964775 6.2151427 -11.99275 6.7171345 -0.76041335 -5.744514 0.5645101 -1.5514019 3.0419877 -6.0215316 8.405351 3.3356733 3.6835513 -3.4041781 -0.072053686 2.0561213 10.913925 2.375172 -1.1420249 -3.653378 -0.5227143 9.098118 -6.9941535 3.0444262 3.1203701 8.022894 -2.7104094 -3.5009453 0.7771709 -0.98992795 1.0154248 0.2450456 2.6323826 4.667819 -0.14132786 -6.041709 -2.142288 -7.3229322 6.116631 -2.1633208 0.15151851 5.1342688 7.523592 -6.281585 -0.5310514 -12.447531 -5.5865874 -1.0621074 3.019485 -8.134962 6.648415 6.2282696 9.2027235 14.859888 -1.0785058 4.453494 1.6505923 9.85682 -19.738071 9.898295 13.314577 -5.8338213 10.057362 9.590535 -7.426625 -4.4966874 1.9057639 7.9729276 -5.605071 3.115361 0.111346155 12.100312 4.4192786 -2.6732333 0.31824845 4.7685905 5.9858036 9.056395 -14.475743 -3.4902713 8.612496 -6.484095 -2.068374 -1.93834 -2.1678786 -10.737242 1.9554095 -0.7847712 0.7938566 -1.3799114 9.096698 13.95208 -2.573679 -11.343652 8.0678625 0.1910266 -5.6121593 9.122966 0.20559599 2.0177991 10.5380335 -3.398623 5.3454576 -0.93064743 8.844824 -1.6433213 4.2399435 -1.1522051 3.1470542 12.969292 3.474946 -4.970051 -4.6098194 2.5021143 3.2594316 -6.7732034 -1.081308 6.602888 2.3502078 -6.2514133 -1.7685151 4.2645497 7.171069 3.6868238 11.738806 2.3492787 -3.341783 2.7986045 7.595643 8.28226 3.3441527 6.579754 1.8853228 0.85037243 2.5015194 2.5934772 -0.4270156 4.9149227 -4.6209793 1.1148365 -6.6133037 4.4739165 -3.5066884 -3.0697374 3.0528946 7.0750113 -9.278949 4.8260255 -4.256438 1.4593016 -8.188734 5.564667 -3.5297263 -2.7351902 9.434585 -5.273531 4.0864134 -15.311806 4.2077193 -8.310249 -0.80478233 -4.756888 5.5960875 6.189195 2.2156892 0.3440058 -5.741343 4.5371265 -1.3809993 9.267432 -5.2893767 -8.468917 -8.909823 -2.6209307 -1.5423529 1.109978 -4.4838715 -0.24491942 5.7038946 -3.5540843 0.39924112 -4.252484 11.037373 9.510275 3.295836 -1.230711 2.2794821 4.3970885 -5.601092 10.568953 -0.6522397 -9.556376 -5.683845 6.0587764 -5.9600987 -3.7063313 -3.9914546 2.1652925 3.520273 9.321271 -2.9106362 9.000916 -3.0842288 -6.1565013 -1.4481784 1.2254683 3.3019342 -1.2317531 12.605936 1.0549347 3.416292 6.576147 -5.5825057 -7.9805045 7.7427144 -4.892612 2.4131765 8.180221 7.8327594 0.86907035 -4.187455 8.020944 6.9785514 5.8669195 2.7284195 4.7237988 -1.849537 2.7391937 -0.1497916 0.6909356 2.6296895 3.0176659 1.4261742	(5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoate is an icosanoid anion that is the conjugate base of (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a long-chain fatty acid anion and a hydroperoxyicosapentaenoate. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid.
439995	-0.060578536 6.4238186 1.8857634 0.3266402 0.47761193 -11.506038 1.6062579 1.2959884 6.0866513 2.7147872 0.65663236 -3.739488 -5.062008 5.368291 2.1200476 -0.88389367 3.1213923 -3.1364908 -13.199064 7.2757607 -4.077581 -8.005005 -7.0852933 -2.2916236 -5.9637847 1.1602643 0.55453026 3.1424062 0.53759855 -2.461584 0.4550941 0.36524922 2.1685786 4.722128 9.608164 0.6808981 -1.0787721 4.8431177 0.58203995 -1.0346237 -6.538853 2.2337863 -1.8677773 -0.5402695 -3.5394287 1.1464772 0.890786 2.4137895 -0.63750666 8.730358 4.878032 -1.5341923 4.64468 0.7431961 7.791786 -0.3401583 -1.7260746 3.5839698 -2.9927328 -2.5375853 2.1789286 -4.4358664 2.173357 4.787475 -2.5379648 0.41475675 0.95046324 1.8844357 0.17110683 -3.3386803 0.50247306 3.5838413 -5.9421678 2.99121 1.1335869 -2.00793 -8.222801 6.12632 -1.03482 1.0797032 -2.7249446 -4.1437244 -2.5329351 0.6575394 0.8797999 -0.59446555 6.561477 1.2622962 4.2766933 -2.3013866 -0.71584636 -0.9289877 0.6211433 0.30109113 -1.0700308 -1.7592082 6.2074285 1.1327578 1.3564067 -1.5997014 5.515114 1.3303943 -7.536597 -1.0835353 3.4802482 0.97763735 0.252415 1.6911042 2.3868625 2.7173085 -4.8385406 1.379664 2.1334364 -1.0265026 7.5035276 -4.55271 -2.151865 1.3134183 5.067545 3.7759743 5.516778 1.5560613 -9.398017 -0.7325736 2.1540744 -8.423225 7.836751 4.8364534 -6.0238833 4.9795384 0.6780653 2.8011081 -6.2052245 7.4996724 12.154251 1.6305785 5.544188 -1.5128957 8.450363 7.0326653 -3.331902 0.53797746 1.6341951 2.4583137 11.830389 -4.510559 -4.428251 9.16866 -7.483458 2.3467398 6.66568 1.6818401 -7.219348 0.97155064 -0.7871419 4.1913652 9.969633 6.066877 9.916966 -3.1988587 -7.7604523 1.3418989 -6.0548224 -0.6854797 2.6662512 -2.3544188 15.170297 2.8251314 -5.125706 -0.5739787 4.737621 6.640405 5.0186796 -2.1091204 -1.6215798 0.3761278 7.7293706 5.1972103 0.479311 0.565998 -5.1601973 0.49501646 -5.063559 -0.26523188 2.2698088 -1.6458498 3.2438874 -4.527717 0.9057274 -1.4226816 3.9102762 4.015563 2.1680286 1.6738828 -0.62005854 4.884511 1.9260676 0.28772587 -1.3048955 0.19918144 -1.0182214 -1.2808217 4.7135153 6.3885546 3.5149806 0.75199133 -1.5126028 0.85781854 1.5699838 6.020206 2.0323403 -0.23729809 -4.2632494 -1.3055801 -2.2540052 3.2469242 -1.5476006 2.1585698 4.4184256 -3.070828 -3.0257492 -2.3233254 0.033639923 5.317579 -1.5265296 -6.005395 -4.744499 1.177385 1.832887 0.62014884 0.3863098 2.029282 0.55556506 2.2034261 -2.2675443 -0.4674781 6.3055205 -1.0908984 -6.1405883 -3.1654627 -1.8871557 -1.0261698 -1.2393943 -0.7302478 5.674028 0.83899266 -1.086922 -3.3526635 0.068203054 -1.4352468 2.135474 1.5005082 -2.8906157 2.5927074 3.663212 4.7192116 -0.53406346 -8.161195 -3.3026242 2.2362242 -4.1558895 -2.7095206 1.4794221 0.15997612 1.8127211 -2.498533 4.7771344 0.5047973 3.451714 -1.4620365 0.21885298 1.8521 1.2434947 -2.4961898 8.095618 8.218414 -1.0677845 -5.6332564 2.3888216 2.8271308 2.372294 -2.8079612 -0.90364933 -0.68088055 4.3892775 -5.647813 -1.690832 -2.8282669 5.2720537 1.0281955 1.4942025 -4.1644216 7.8034 -1.351079 1.5635862 -6.3610473 -1.8916018 -0.4019963 4.785121 3.0386138	D-galactopyranose 1-phosphate is a D-galactose phosphate that consists of D-galactopyranose having a single phospho substituent located at the 1-position. It is an intermediate obtained during the the galactose metabolism. It has a role as a human metabolite and a fundamental metabolite. It derives from an aldehydo-D-galactose and a D-galactose.
71581162	12.129026 26.938711 8.29085 -14.680502 5.8169327 -28.190006 -10.866095 17.643988 -6.823821 21.125492 30.903591 -20.727055 3.1156075 7.793113 7.116487 -14.822675 8.79538 8.102206 -42.182266 12.637276 -22.042082 -18.266846 -16.511168 -27.701014 -21.982832 16.022629 5.620358 29.269323 -13.947674 -20.5494 -0.3444654 -9.412998 -2.1120074 19.563944 33.42626 16.358868 1.6194731 31.736933 -1.3214989 12.44201 -11.449147 -14.247281 -6.1221952 -9.51501 -27.231987 3.8443599 6.826332 2.1847174 -7.4317765 12.735024 32.313915 5.987598 22.520166 17.340773 22.02329 -14.139906 1.2297289 -1.5464295 -8.135677 -16.354254 5.4277353 -23.908854 6.8393373 27.775587 3.6650524 0.0992685 8.579985 0.93977517 10.457301 -10.141027 4.3519053 2.9373891 -22.5587 10.5778885 -3.0024986 6.3493204 -19.969566 16.820671 10.566811 7.6899724 -13.631632 -9.651767 1.9042495 19.967241 5.388789 -2.3500602 11.899972 8.133704 28.732939 -19.022842 -0.5652965 5.0698586 16.860714 -1.5135779 -10.074876 -1.5985528 13.9293 -0.36292094 9.21408 11.246062 15.294142 11.537918 -16.482256 -1.5410414 -14.0799055 4.9402833 1.6815991 -0.30458248 14.603578 31.005537 -23.7228 -0.25563353 -24.542048 -7.8951435 14.501312 2.7828743 -11.494914 8.373403 22.1635 24.112703 36.883846 -1.4519424 -22.479053 0.65449536 22.727432 -46.069485 37.971043 31.547113 -6.03344 32.624756 25.544285 -11.712869 -21.046377 20.71352 33.03539 -3.6717432 14.353617 0.35629845 38.976322 18.019629 -5.384335 -5.535075 8.153769 21.500153 37.226562 -40.17183 -9.577742 38.97906 -31.600883 1.1418166 14.744214 -0.90467405 -32.740658 4.2149796 -10.440579 7.7850375 17.704414 31.145355 39.493805 -13.050519 -24.97528 9.519728 -22.882261 -17.38531 21.765673 -8.704639 27.668482 24.995174 -21.59708 7.005276 7.8968906 20.65584 9.017577 -3.3085759 1.0885386 -4.6981034 37.528385 12.384517 -9.926598 -14.222639 1.9335502 3.648302 -11.368589 -3.5746295 20.704924 3.782179 -7.150216 -4.781727 9.832513 9.7417755 15.632506 26.24769 1.3525976 -4.500363 -4.97737 10.835349 8.048426 3.004809 5.178458 2.103969 -11.057792 -8.997954 13.974763 16.759014 7.5135236 -4.982983 3.692072 -8.410978 15.410396 9.257482 -3.668262 5.372398 10.16571 -9.3643465 2.8658435 5.8665576 -4.464192 -0.58086056 20.915792 -6.091582 -7.5650063 3.373796 -16.398853 10.84014 -37.77431 -4.236232 -13.640564 -3.6400437 -6.1407704 6.371416 3.2417922 14.717774 -8.091504 -13.282 4.689285 2.4493046 31.754036 -7.3821154 -10.636748 -9.523226 4.2678466 -3.5251346 1.8311119 -10.410636 12.391963 6.2260103 2.1478798 -6.4423423 -8.272234 15.146567 23.823177 8.503798 4.352161 2.3300717 2.779874 1.3684181 15.829624 -23.637724 -17.08414 -12.045103 4.238219 -13.812196 -6.8946447 -9.124444 10.994133 -2.7473242 12.249274 -3.386163 20.760443 -9.1710615 -8.103426 2.7874062 13.704494 2.2928944 18.010202 21.811827 -2.6286674 -12.192099 11.993902 -3.4594884 -5.886586 -1.064973 -14.115571 1.7424144 22.920084 2.170064 1.5857127 -12.626068 15.942617 5.3930006 22.49196 3.5174308 20.021032 -6.184819 10.36552 -18.293179 2.0131292 9.807676 7.3074546 10.300159	(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA.
7848	0.42541212 0.26336983 0.56438977 -0.23787406 0.7405067 -1.1673136 0.022915542 0.60193187 -1.5392271 1.3412348 1.3050971 -1.642206 0.52986586 -0.3308625 -0.44837767 -0.80617404 -0.020501874 -0.031236812 -1.5306668 0.9110924 -1.7684302 -0.72697675 -0.8538154 -2.0679169 -0.301812 1.131464 -0.009225804 0.967567 -0.64065444 -1.2420557 -0.3061196 -0.6886355 -0.3518237 1.5237967 1.1668719 0.4790354 -0.64574206 2.136913 -0.28621122 1.4248576 -0.34986293 -1.2850618 -0.6786959 -0.079740375 -1.389061 0.19640069 -0.26315436 0.8046399 0.028762177 0.96978134 0.24557687 0.48956615 0.22991405 1.1319158 0.39125597 -0.5049093 0.4449428 -0.17411317 -0.26760894 -0.6849947 -0.13036989 -1.1119115 1.5777341 2.0173059 0.19029152 0.52377117 -0.40047163 -0.5186919 0.28582823 -0.10551271 -0.17014034 0.05898276 -2.0016599 -0.2666565 -0.17283666 -0.17982802 -0.29001153 0.28475347 -0.20823479 -0.2692782 -0.3135419 -0.040563434 -0.64200413 1.6786206 0.4939483 -0.3099041 0.6395238 0.6416875 0.82418424 0.04475901 0.1617356 1.4443083 -0.5059425 0.1824361 -0.22361134 0.22652426 0.11447797 -0.23580083 1.4056399 0.80197436 0.9423255 1.2537727 -0.18241917 0.51045847 -0.9818849 0.26043686 1.0459241 0.7252482 -0.09689741 1.8148926 0.11589165 0.07348671 -1.5846796 -0.48809594 -0.22631301 -0.28822106 0.6520851 0.6624988 0.7295586 0.9124202 1.6262757 0.22334847 -0.7952555 0.030537594 -0.20973532 -1.7286835 1.3892595 0.7747623 0.8284508 1.2176201 1.8221619 -0.80510247 -1.4928706 1.590778 1.229673 -0.11977033 0.32563668 0.29736817 2.5692055 0.63422793 -1.5573834 0.35108322 0.63871264 0.89196765 1.7028866 -1.6646593 -0.95248264 1.7089607 -1.4068488 1.2605125 -0.48032737 0.6103053 -1.3477901 0.79191905 -0.6564868 -0.15697685 1.3165456 1.1643425 2.0673983 -0.35005063 -1.161654 -0.39716902 -1.199513 -0.95823187 1.2175868 -0.4859876 0.96653926 1.0097351 -0.67361826 0.587892 0.83302844 1.481842 -0.12663077 0.23209852 -0.67429066 0.026298702 2.6645434 1.4782453 -1.2984059 -1.8852088 0.49527413 -0.24716404 0.1842972 0.49350905 2.0512702 0.109432 -0.11080534 -0.27441657 0.6693809 0.6311436 1.0638784 1.9036055 -0.6042757 0.04333575 -0.6928396 0.5115258 0.7846235 0.92666936 0.7729465 0.4038915 -0.6123545 -0.40579814 1.400068 1.3601015 -0.5120167 -0.6997633 -0.099074945 0.14331795 -0.53649825 0.728774 -0.742321 -0.116561964 0.4682753 -0.67279345 1.0422027 0.68481904 -0.93488777 -0.56847066 0.7856887 -0.6348807 -0.36029452 1.247606 -0.725771 1.2410766 -2.8191302 -0.41452587 -1.9822729 0.375268 -0.8232902 0.40197587 -0.20963629 -0.18880609 -1.1169506 -0.7507737 0.6484561 0.2607494 1.453198 -0.17064242 -0.92425865 0.07187559 0.82167244 -0.120917924 0.57776576 -0.17493904 0.4731037 -0.024410494 0.23185554 -0.69489443 -1.0234889 0.8069458 1.1915497 0.84135646 0.19143693 1.1854819 0.16185069 -0.0024540722 0.56248903 -1.9410392 -0.38576227 -0.17023194 -0.07462111 -0.78896445 -0.636793 -1.2280931 1.3254881 0.39270687 1.5093989 -0.044602305 1.6376352 -0.3518081 -0.4926209 -0.5297115 1.4710656 -0.0329419 0.34758708 0.4977312 -0.20028186 -0.14626777 0.16746596 -0.3209231 -0.16606548 -0.22207135 -1.2629553 -0.42608634 1.8173001 -0.22779572 0.5159932 -0.68336 0.80612254 0.20498681 2.2366588 -0.58946663 1.5356299 -1.0204512 -0.45515615 -2.4598236 -0.7888844 0.3657819 1.3198042 1.208278	Propane-1-thiol is an alkanethiol that is propane substituted by a thiol group at position 1. It has a role as a plant metabolite.
11493665	0.387222 6.2524776 -3.896441 -3.5330505 -3.8742237 -2.441884 -4.1447244 3.407959 -3.4059842 3.7729297 5.9142075 -7.0424976 2.5855222 7.8597994 1.7602721 -3.791346 4.689603 -1.0456653 -9.744053 4.8865833 -5.0099916 -1.815277 -4.1489396 -5.7157097 -2.9457443 -1.3497813 -0.44642603 8.66668 -2.3816686 -6.982821 -1.7603862 -1.3775023 0.56651235 6.4489064 4.8916636 4.031792 0.511397 2.7468424 0.5148238 0.7633978 -0.019545421 0.50613165 3.0907698 -3.0556152 -4.7828093 -1.3910722 6.013695 -3.1641161 -0.18287449 1.9058698 7.128249 -1.279687 2.5582929 4.9251733 -1.2053127 0.109117925 -0.67387956 -4.476384 -3.0744476 -2.5394096 -1.049351 -1.7936473 -0.015475616 6.342685 -4.3330464 3.219385 0.18497868 2.4804478 -1.4750752 2.7822492 1.5820627 3.6320395 -3.80584 -1.9710681 -1.7489176 -1.2949798 -5.5391326 6.219354 6.6186037 8.476685 -1.3036927 -1.9174619 1.5848584 5.567694 -0.38286728 -2.202663 0.14887813 -2.64896 7.7801867 -4.6464386 -3.9031327 -1.5357878 0.2237323 2.0136306 -1.5312573 2.7684722 0.86047846 -0.8315061 -3.9690926 1.382895 -0.6501517 -3.8957412 -3.9663765 0.14866257 0.49883854 -0.22317521 1.4509526 -3.0407066 -0.16809271 2.7210453 -1.9149045 -3.7383904 -5.9039345 -2.0254734 2.255433 -2.1088467 1.3380067 0.8282268 3.152131 5.9803314 1.0014253 -0.47223222 -4.1693597 -0.14109036 4.2231073 -5.7261386 6.8073673 4.252666 -0.42884177 1.38124 6.7365417 -2.3341477 -9.135822 2.844816 5.9541287 1.1446669 -0.29256085 -0.75835705 5.1476197 5.9285865 -1.5294065 0.03159623 -1.3624995 4.4725304 9.646426 -5.8785043 -4.422393 5.33011 -5.984276 1.4799051 5.369884 -4.3400245 -12.359386 3.623927 -0.74713755 -1.8630973 1.2758157 4.3234425 1.9978327 -7.0292163 -2.3407829 0.33607495 -5.4399543 -3.4222286 2.0388207 -4.514257 9.27305 5.9914193 -2.9835308 -1.3773375 -2.2789183 -0.057951666 4.4306836 -1.1362215 2.5562124 -3.8616924 5.8964734 1.5096262 -2.4523137 -0.5239186 6.017526 -0.5969883 -2.4052718 -1.2550653 4.939771 0.68273365 -8.734215 3.3681252 -0.13789418 1.679533 7.2506537 2.2791505 0.28900957 -3.8322074 -3.8214264 -1.0036788 2.0069344 -1.4373827 2.497814 0.5831472 0.6444533 -6.582271 2.4536357 2.8702223 -1.0536381 0.69587123 1.7625102 -6.0892854 5.7717686 1.429562 0.20471933 6.7487364 1.6422987 2.7927263 4.2647943 1.5427345 -0.6953779 3.4713354 0.8506166 -0.34634537 1.8196951 -5.4213834 -4.7387233 -0.15027288 -10.323515 1.6036526 2.777256 -3.6596425 -1.0912782 -1.658124 3.3907475 7.9856396 1.962284 -3.6550035 0.4568302 -0.5649951 0.6911243 -0.003527522 1.783404 -2.26277 0.5984924 -5.2836995 -2.14363 -1.2871548 -1.6627309 -2.8872948 3.2043152 -1.2630634 -5.4722414 0.9387225 3.5601356 5.025245 5.474811 -0.5734095 -0.7208308 0.43063575 4.28668 -4.438873 -0.63965493 -5.646875 0.10049673 -2.198873 -7.5954776 0.6139467 -4.2373266 0.8946252 2.7784204 0.8758566 1.90879 2.894684 -0.4324596 -1.2678798 2.286773 7.0784397 7.3898726 -4.778725 4.2846537 4.8232994 0.4105815 -4.411898 -8.4922085 -4.197899 -5.392066 6.431735 4.161537 -2.6976304 -0.21858247 0.31471533 3.6940246 0.9748107 3.1964254 0.94203955 7.4130993 -4.444446 1.6126158 -5.595603 1.3363153 1.9593503 -0.92545676 2.5729475	Fenpyrazamine is a pyrazolone that is pyazol-3-one which is substituted at positions 2, 4, and 5 by isopropyl, o-methylphenyl, and amino groups, respectively, and in which the hydrogen attached to the nitrogen at position 1 is replaced by an S-allyl carbothioate moiety. A fungicide, it is used for the control of Botrytis in the greenhouse cultivation of tomatoes, peppers, and cucumbers. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a pyrazolone, a thioester and a primary amino compound.
183115	-2.2054973 6.114066 -1.5802393 -1.0652329 -1.265866 -13.464973 -3.141904 0.76718295 4.01529 3.6558452 0.60709536 -5.9527946 -4.405124 7.548067 2.4352992 -0.9797419 4.4137897 -1.8234963 -14.451696 7.9046865 -5.2454367 -6.1627073 -5.9868217 -4.3922553 -5.034586 1.1268064 0.27795616 7.3060517 -1.2944105 -4.4917965 0.39930895 -1.1431488 3.7389085 7.2625446 8.696537 1.1923305 0.15979624 3.3139691 -0.00061186403 0.1987419 -6.921504 4.678402 1.1162813 -0.14394929 -3.8408065 -1.7583226 3.1708727 0.8340464 -0.49178323 9.304693 5.782058 -3.1287913 6.030311 0.88171154 4.75723 0.64167863 -4.221236 2.1924121 -5.1658483 -1.7579994 2.1856203 -3.6610334 -0.634696 6.01218 -4.8257976 0.08892107 1.766687 3.683511 0.05077744 -1.8742542 -0.8551135 4.888347 -5.642786 0.7770583 -0.35290194 -4.2622275 -11.451198 8.8160305 3.1183548 5.881956 -2.728868 -5.3389163 -0.75532377 4.0126843 0.97068775 -2.3609276 5.738508 -1.0586233 7.766612 -4.2159176 -2.356872 -3.5767462 -1.0829315 2.6187377 -2.5298486 0.49281663 2.7971644 2.4929607 -1.662738 -3.8013928 2.0752957 -3.827949 -9.442594 -1.2240318 7.632747 2.9509451 -1.3279701 -3.3548772 -1.9906197 4.283759 -4.011057 -0.78358954 0.09214474 -3.741752 10.8709 -7.055288 1.1983792 5.2536387 7.489538 5.710078 3.5744684 -0.27979252 -8.028206 -2.1016858 7.0153255 -12.076055 12.187375 6.216435 -5.2057824 4.410697 2.303001 2.0130012 -9.639817 8.296441 14.694285 3.6889207 3.9102883 -2.474497 7.3519735 9.615288 -3.3199599 -0.2606173 1.8738725 3.2503717 14.392616 -5.7137885 -4.828621 8.66066 -8.988981 1.814578 8.611167 -0.57919675 -10.744971 0.42558485 -0.37417585 1.2045833 10.887808 3.8582919 8.548884 -6.3872895 -10.29635 1.409443 -8.31389 -1.254089 1.6657091 -5.730162 19.855827 6.095194 -7.434033 -4.5181046 2.1284785 4.0399456 8.883739 -0.9444806 -0.5097746 -2.2576194 6.5649576 7.300459 -3.687879 1.8210168 -2.116765 0.75774556 -7.7586684 -2.3155444 4.038711 -4.043506 -0.9489414 -1.6138594 -0.13454139 -0.3876232 8.900755 1.831972 2.154326 1.6584274 -1.9251133 2.581238 2.34786 0.051812157 0.22018403 1.4672227 2.9907117 -5.0216208 3.1253695 7.539921 3.3501325 3.58939 0.9895817 -0.41725817 3.5404136 6.4841127 2.8593836 1.6565025 -2.3010063 1.309963 0.6692873 5.644182 -0.8550714 0.9165731 -0.4994793 -3.5544078 1.4223982 -8.727086 -3.783945 1.6561668 -5.281863 -5.3486013 -2.0924344 -1.5099776 1.4789424 -0.05168201 0.8610419 4.8756523 3.0068982 0.7907495 -1.3407083 2.5505672 3.5777612 -0.16316491 -4.864195 -3.138814 -3.115691 -5.7662754 -4.9576883 0.64343923 2.5850136 -1.2625272 3.307377 -1.6361259 -3.8543537 -2.6609695 4.94612 4.898981 -1.9248443 1.5963128 0.5208945 6.571747 3.279321 -10.357637 -2.1524134 0.17071319 -5.0656385 -3.2793906 -2.7147367 0.9497118 -3.9496002 -2.328053 1.6685565 2.0457685 5.124821 2.754908 1.2957511 -2.4702287 1.4877944 5.9964805 12.4314995 2.7842982 0.95206684 -1.544023 -0.22028354 0.6171398 -4.7925963 -4.666169 -1.6785547 3.2867522 5.5469027 -7.1065717 -2.0268989 -2.6813133 7.271584 1.1774988 3.102407 -3.4640937 12.415963 -2.5666294 1.252471 -9.870767 0.47092742 -2.358891 4.2619004 4.125735	Trans-3-hydroxycotinine beta-D-glucuronide is a beta-D-glucosiduronic acid that is trans-3-hydroxycotinine in which the hydroxy hydrogen is replaced by a beta-D-glucuronyl residue. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of pyridines and a member of pyrrolidin-2-ones. It derives from a trans-3-hydroxycotinine. It is a conjugate acid of a trans-3-hydroxycotinine beta-D-glucuronide(1-).
135565635	-1.7065051 6.246848 -2.8658946 -3.3620174 1.7452649 -8.150039 -8.214851 4.573637 0.033200145 2.8633995 5.6041083 -10.373297 1.3360897 12.429007 6.372795 -1.1005533 2.5207844 0.36491936 -12.665285 4.3449817 -7.3702397 -2.2263718 -2.9536667 -5.821174 -2.657237 -1.815777 -2.465418 8.178385 -2.031213 -5.1244783 1.23366 0.5302192 3.1788406 5.111042 4.5802655 3.8016744 2.0586267 2.3996055 1.5531777 -2.6155453 -0.5941203 0.7996392 -1.3681303 -5.2858224 -2.1579103 -2.45088 8.238313 -2.912659 2.722948 3.9605742 5.839738 -1.3828079 2.408607 4.218598 -2.0002906 -1.6502995 -2.0338295 -5.850306 -4.576808 -3.9522882 -3.5987854 -1.8799642 0.91965973 2.4740243 -3.6518276 -0.97755194 -0.8475891 2.7938716 -2.3770158 4.968263 0.4086667 1.6077428 -4.017172 -2.5148282 -3.467458 0.021882743 -5.7326765 8.588079 8.268438 8.486665 2.358271 -2.4723136 2.3990407 3.8811564 -2.1827528 0.21831551 3.1714122 -1.9109892 8.466617 -7.1539516 -4.197735 -6.8002515 -0.28570145 -1.6100075 0.04192491 3.3853734 0.45676807 0.4188257 -5.3406878 1.1692119 -2.068064 -5.5471406 -5.9677377 -0.40218848 5.0213985 -0.68001676 2.4685023 -2.6058266 0.12927328 2.6644313 -4.3337197 -3.041601 -4.569448 -4.2588177 9.927275 -4.260125 3.4220161 1.5238695 5.6157804 8.306755 4.858941 -1.9547825 -9.954854 -0.18022692 8.800577 -5.200338 10.840272 5.907384 -0.94213414 3.3601534 5.6271334 0.65023285 -10.294648 2.1364396 11.252112 3.0261192 -1.5954071 -4.418712 5.955697 8.987819 -1.7795366 -2.775479 -0.23383719 6.5063496 8.595612 -5.9926467 -2.752875 4.164107 -9.957256 1.2563161 7.9685845 -2.7365885 -16.693384 2.135131 -3.0314038 -2.2423651 5.342679 2.738028 1.7467717 -9.194664 1.1321645 -0.704517 -6.0442057 -4.749415 4.2653036 -7.0020103 11.168367 3.198551 0.75150096 -3.0696738 -2.0803678 -3.1561074 7.8601103 -3.8186326 4.110813 -3.2118816 1.2320203 -1.5967945 -0.95987445 1.8287985 5.861227 -2.187594 -1.3037581 -3.6221864 8.7694845 -2.74545 -5.864943 4.1994185 -1.5253019 0.18906605 12.035867 -0.9853106 -2.0608969 -3.2436 -5.9291224 -2.2522337 -0.06055954 -4.57772 -0.8912037 -2.7992709 5.992983 -7.5626698 4.160447 3.1754835 -0.57522357 3.8718119 1.3341162 -5.0936847 8.391875 3.6415043 -0.046973065 8.468531 2.6350992 7.340219 5.0695295 5.5163493 2.413748 7.0997777 -3.5778937 -2.238101 1.6705348 -15.831293 -6.553147 -3.3163447 -7.957772 -1.7946647 6.30203 -6.877056 2.4957922 -5.6198745 0.5566233 9.124542 1.1481932 -3.5967996 0.10549445 1.3783841 0.6265502 1.2460933 4.4387155 -1.4283041 1.3850665 -7.076351 -4.377921 0.15112568 1.4125266 -1.1467527 3.4419024 -0.15438269 -2.0692074 0.26397166 4.2398458 4.4835825 5.9530582 -0.21928613 -4.4631763 1.5369529 2.1954768 -7.322796 0.6967426 -6.1408625 -1.5118582 -3.3990686 -6.033183 6.4871035 -6.977051 1.3310475 -1.8060757 1.7493542 -0.07966028 4.215266 2.637856 -0.39136252 0.7321231 7.883578 11.903269 -5.30644 6.14729 3.3431394 -0.57565814 -2.2964127 -5.256033 -5.070993 -3.158996 6.1252804 3.70171 -5.7902184 1.3687475 -1.5712919 3.7214308 -3.806882 3.180605 1.9550421 6.6978965 -5.400123 0.19997221 -5.8106437 0.084480435 2.2694967 0.22032842 1.2679685	Torkinib is a member of the class of pyrazolopyrimidines that is 1H-pyrazolo[3,4-d]pyrimidine substituted by isopropyl, 5-hydroxyindol-2-yl and amino groups at positions 1, 3 and 4 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, a member of phenols, a member of hydroxyindoles, a biaryl, an aromatic amine and a primary amino compound.
83944	-2.4720898 5.376639 0.30431002 -3.0202205 0.16521575 -13.313467 -1.0784066 1.409553 3.2735758 1.8170645 1.5537516 -4.0613728 -3.0087848 3.300813 3.1627889 -1.8734838 2.8056166 -3.572576 -13.000987 6.636358 -4.8148565 -7.7943563 -4.2790837 -6.40539 -2.5844634 0.25541243 1.4603271 4.92413 -0.74601024 -4.5249615 0.198882 -0.26403952 3.602974 5.6503587 6.4223337 3.665227 -0.74859554 5.1495667 2.5263767 1.5833073 -5.749117 4.402843 -0.20362866 -2.0903456 -1.8724765 -1.1731126 2.497717 1.1219244 -1.9900029 10.392817 6.473383 -0.35269612 4.920507 2.3145885 6.301055 0.25839096 -2.4233263 2.2482407 -2.9639437 -0.68433976 2.2457197 -2.310711 0.08312664 2.0434322 -5.1564455 2.9477184 2.5148952 1.7035068 -0.9827199 -1.5377074 1.6004707 3.6615257 -6.2744346 2.227145 -2.0360465 -3.9920967 -10.205534 6.0334587 2.499 4.66353 -4.097916 -6.4977217 -2.6126115 2.3569252 2.852116 -3.0943487 2.2635381 0.7605099 5.45673 -2.2236502 -1.7175558 -3.3778589 -1.7077559 4.584441 0.42831373 -1.7404801 4.537466 0.52901745 -3.4441557 -2.1512604 2.8008115 -2.7256987 -7.8981147 -1.3972268 5.0758157 1.9033383 -2.502222 -3.206693 0.6941964 3.5237284 -5.3350673 -0.11855339 -0.9046168 -1.7509439 7.7973943 -6.4574766 0.9160872 4.7302847 4.6867957 6.097837 3.8839118 0.13655199 -5.3244576 -3.518108 6.468488 -10.351661 9.99635 7.1095767 -6.586821 3.844606 1.9829582 2.843478 -8.800834 7.7650695 11.950848 3.588488 0.15080038 -3.3257663 9.588509 7.9019156 -3.3660665 -1.3618932 1.6461604 3.5455766 14.004277 -8.337526 -4.5298986 7.0820956 -7.2129064 1.6386598 7.562913 -1.5144944 -8.128843 2.2272518 -0.016528472 1.8025122 9.471102 2.728848 8.858629 -5.8352494 -9.792848 0.049237013 -5.0475426 -1.8285004 4.609005 -3.2705545 17.018236 6.0327973 -7.2172995 -2.1300597 3.356732 4.2589197 6.247621 -0.7037882 0.74898624 -1.6742679 8.507564 6.4132147 -5.331375 -0.46890014 -0.40672863 0.028314317 -8.407857 0.67119163 2.3839521 -0.6718667 -2.8605986 -2.3232105 -0.49588615 -0.3745791 7.780154 0.83103466 2.3297896 1.3932053 -2.238526 1.4510882 3.7962086 1.3437278 0.8784776 -0.5885221 -0.69825566 -4.7710743 2.916716 7.20911 1.0389367 0.58649415 0.11402746 0.6414566 2.9285977 4.8240123 -0.17882806 2.1713731 -2.602247 -0.5288617 2.2751153 4.5768666 -3.5994887 0.3316396 2.509214 -3.0958986 0.6766218 -3.301782 -5.787057 2.74206 -4.3629456 -2.6731858 -0.47586352 1.5582047 1.6475252 0.9968668 0.15368222 5.805702 0.30452242 -1.4580245 -2.2503507 1.3535463 2.9930308 -0.27315906 -5.3087797 -3.1670864 -0.82476896 -1.9676167 -2.2416692 -0.53686047 2.1863701 -1.3191054 2.8391292 -2.7401388 -3.6126802 0.041728914 3.1216497 4.3771043 -0.97469175 2.5038843 -0.001094617 4.1077337 2.892249 -7.44415 -1.228948 -0.8383217 -4.1189456 -3.8184326 -1.0607859 1.9829212 -3.4194212 -1.5332685 2.2184656 2.9113333 4.6557446 0.059539907 0.8652393 -0.13028276 1.9260764 5.6271944 10.074963 3.482335 0.15192522 -0.04505276 3.1591697 3.0847318 -4.5695205 -4.3417535 0.4270935 2.7178462 5.382368 -4.9551907 -0.41057643 -2.2702339 7.6729717 1.1349599 4.750519 -3.4991605 10.753383 -2.4657557 1.2032421 -9.138089 -0.2043221 -2.530565 4.988247 3.4625123	Acetaminophen O-beta-D-glucosiduronic acid is a beta-D-glucosiduronic acid that is the O-glucuronide of paracetamol (acetaminophen). It has a role as a drug metabolite. It derives from a paracetamol and a beta-D-glucuronic acid. It is a conjugate acid of an acetaminophen O-beta-D-glucosiduronate.
70678963	7.819318 6.209518 -0.12767214 -5.8188047 -6.0445914 -10.092978 -4.98576 -0.8959919 2.8512716 8.966784 10.666274 -10.658733 -4.4534273 11.713407 2.949716 -1.099798 10.003963 -4.033079 -12.361674 8.320335 -9.672268 -11.802941 -11.158545 -2.4372373 -11.178621 1.8129426 0.68362427 17.766638 -3.7114205 -5.4934382 2.656808 0.030550808 -4.136729 9.944814 14.610368 0.38871056 -4.303979 8.08134 -7.3586984 -0.25356507 -7.4928703 2.0517647 13.691827 0.075177446 -5.3933864 -2.6396172 4.1028495 -1.0416536 -5.444066 8.1348095 8.475448 -3.9867399 7.082198 1.4899023 2.572497 9.573039 -1.8055915 10.458365 -3.708142 -3.1994405 8.474792 -12.045276 -2.495518 17.583065 -5.7964883 -2.017596 4.693733 4.3213205 3.8350015 -5.951968 -6.565151 1.0402071 -8.402604 -0.79922247 2.6972032 -4.7642403 -4.805731 15.948931 6.2534323 9.034033 -4.8027964 -1.5815187 -1.5716507 10.838947 3.2692406 -9.355591 4.3872857 -3.540474 17.437706 -4.256215 4.9341183 -1.4885259 -7.533476 1.9549495 -4.174688 7.4353213 2.0759761 2.6714973 -6.7343793 0.84301704 1.3266265 -6.6932473 -11.090181 2.3240845 6.860199 6.1275215 -9.2140045 -9.70583 -5.049712 11.526277 -13.313393 4.305615 5.4644594 -0.5524691 10.633079 -5.6180496 -1.3197579 0.84263146 7.615254 13.009326 5.968863 5.580312 -7.6602206 -2.9439285 9.744027 -15.268394 12.486363 7.684085 -4.925624 8.090959 5.359354 -0.5118668 -12.636972 5.1820273 10.795295 1.9578199 8.362388 2.4004977 13.485975 6.895922 -8.940323 0.56217444 1.2772299 4.413436 4.817149 -8.404512 -9.590112 8.54859 -4.972145 -1.3251784 -4.151048 -1.9949776 -5.772282 2.9261096 6.5055647 0.22102883 5.507993 5.7336264 9.281791 -2.4560444 -8.071986 0.97715455 -8.141837 -3.390567 -11.0472555 -2.7617204 14.440292 2.2609928 -9.016594 -4.4092216 1.6317655 8.874341 2.0295253 0.23825628 -5.518843 -3.1453755 3.3268633 11.949713 -6.4887633 -3.274735 -5.009797 9.467497 -8.774934 2.5438273 6.315673 3.7577994 -1.520464 1.55994 5.1251764 5.698371 9.246564 9.467135 5.1930637 -5.729336 3.9823892 0.27531528 9.418805 1.5087948 3.1943572 4.4288626 2.4209795 1.4698616 8.128212 11.781792 7.104898 4.809228 6.081451 1.0775571 4.541605 9.898732 -0.15188737 -5.4794555 -10.02016 -8.457971 1.1831073 3.1791208 0.33515364 -4.79819 -0.1614199 2.053186 2.800356 -6.8994565 -6.1234436 1.3537494 -2.4621964 -10.580026 -5.856071 4.4628086 0.24894309 10.884453 -0.4199852 2.1940167 3.8137572 -0.19050616 3.986769 2.3493257 5.91277 1.1302836 -5.0682125 -10.210079 -6.435152 -1.5847274 -4.696174 2.2617326 -4.782129 0.25135374 -0.29813254 2.8894823 -6.8764567 -5.957878 3.7442217 1.2632635 -1.0557193 4.853916 -1.5343099 8.65151 4.833938 -5.656889 0.8253152 3.2547908 -8.06363 0.6137817 -3.492014 1.9106805 -1.9416479 -5.465206 2.3460474 -0.5076742 7.387724 -0.89836377 0.14176548 -5.587492 -5.9194055 11.012199 13.809721 0.6250899 0.0026948452 -0.51067317 -0.4418506 -7.3714147 -12.911091 -5.143313 -3.3460047 3.825315 5.723342 -9.896292 -11.341569 -3.15514 13.139877 5.3473997 9.374854 -3.8509665 18.928337 -0.91595685 -5.017528 -17.338604 -0.40878695 -4.2081156 4.89486 8.309066	Eurysterol A(1-) is an organosulfonate oxoanion obtained by the deprotonation of the sulfate group of eurysterol A sulfonic acid. It is a conjugate base of a eurysterol A sulfonic acid.
90659085	8.860096 22.820986 5.2492356 -9.203073 7.087032 -26.502316 -5.4884515 16.799154 1.7045943 15.440711 20.154036 -16.496958 2.1112194 8.8882675 6.424304 -10.421644 9.30121 1.9584286 -38.042137 15.089562 -20.082638 -18.891905 -18.531675 -20.911823 -18.443779 8.65639 6.3005333 22.280523 -9.813505 -16.578362 0.0863597 -0.85977733 2.4124184 17.783792 24.665375 10.665997 3.5200064 21.868538 1.0732781 4.766475 -11.38288 -2.3763292 -5.6589875 -8.428639 -21.369709 1.6843141 6.1492248 0.7325989 -2.7052689 10.241561 22.772484 1.8430111 13.195953 12.990412 17.897738 -7.9317455 1.429257 -0.51337886 -6.694923 -15.013765 4.04883 -14.642297 10.785776 21.298075 -2.7793114 -0.04968951 5.713997 1.4163496 7.7336707 0.3669247 2.6393716 5.770965 -23.494421 10.56408 -1.6734302 3.6722343 -19.70434 12.802952 6.8692536 8.113862 -10.707012 -8.55873 -0.35517612 13.943645 2.4521809 -2.9219275 10.654456 5.634403 20.900345 -13.133847 -2.4595795 0.60156757 10.719611 2.9979587 -6.543569 -1.357306 14.128363 -3.0405087 7.0350676 5.903 12.397777 10.027117 -13.920018 -1.7756686 -3.6446755 1.2715359 2.1870935 0.48083538 9.011809 24.198915 -19.240604 -2.6061938 -16.224768 -5.4336953 13.678108 -3.368437 -6.0067105 5.6682053 15.948516 17.898676 22.690653 -1.1552272 -23.559786 -0.05208233 14.143663 -28.946745 31.624825 19.00377 -4.8116493 23.8333 16.80719 -2.3259087 -19.956802 21.379723 29.826237 -1.9720218 9.64142 0.7081163 31.806923 18.114197 -2.9588027 -4.5515795 5.6817193 17.819542 30.709524 -29.323683 -9.88285 30.215178 -26.842894 2.9772344 15.529388 -0.2451086 -26.058979 5.9476576 -8.252116 5.487877 19.20695 24.33457 29.957796 -12.8257265 -18.30229 3.7730453 -22.833094 -11.934893 13.176885 -10.225544 31.421265 17.26797 -16.86601 0.006224856 7.258831 16.593784 11.076093 -4.6459627 -0.2780324 -5.088353 29.639017 10.225496 -6.0245204 -7.0177064 2.533162 -2.1661942 -9.516359 -2.2058585 17.974266 3.6156178 -3.763041 -5.005681 3.3246686 0.9598909 16.14829 16.458538 3.7856426 -5.896947 -2.6822038 10.164445 5.5764046 -2.3914173 0.6898887 -0.34249756 -7.887395 -9.565048 12.932255 15.765997 2.90421 0.063892156 3.1717 -5.625272 12.812236 11.65095 2.3091455 5.7273154 4.2933583 -0.38682333 3.076954 10.301656 -6.495123 6.1481667 15.211811 -2.9712942 -5.066271 -4.2449493 -10.915283 9.964031 -22.749786 -7.5911984 -8.922792 0.97391564 0.23934439 1.0242492 0.44229156 13.742161 -7.416099 -6.8954935 -0.8453418 1.0046023 20.230373 -5.5814495 -6.100763 -7.6047072 3.9338226 -1.2043835 -0.3069931 -6.7687054 11.687414 1.3711799 1.1257411 -9.262781 -5.5683556 3.3568285 16.53405 7.9210005 5.2910724 1.5497817 -1.7099218 5.7471704 8.016934 -22.35706 -8.989805 -5.504975 -2.0794296 -11.904082 -6.40633 -4.442831 7.5006375 -2.7078073 12.211983 0.72510743 12.24839 -7.1601324 -2.3442934 3.3043034 13.079488 -1.4790347 20.098412 11.112795 -4.46428 -12.107574 3.6184886 0.16331398 -2.0171351 -4.144268 -10.3733635 1.0947171 15.031842 -6.931434 1.1475008 -7.0691447 11.896781 -1.3183485 16.588257 -3.0235553 15.899212 -5.382055 3.6483622 -18.104597 -0.95003575 9.226543 8.136366 8.849125	(2E,4E)-tetradecadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,4E)-tetradecadienoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a trans,trans-2,4-dienoyl-CoA. It is a conjugate acid of a (2E,4E)-tetradecadienoyl-CoA(4-).
11658860	-0.20905848 2.9795387 -2.5666213 -0.11933614 -0.7353141 -2.0922167 -4.90819 -0.3789878 -1.5423087 0.3477364 3.057712 -2.4525082 -0.33539236 5.705198 1.0913877 2.782418 3.3682923 1.1271967 -5.065328 3.6509125 -4.5176053 -1.3979279 -0.55776215 -3.5759451 -0.36544892 1.661907 -1.8014846 5.1470833 -0.12128286 -1.0084273 -0.08151178 -0.53358734 3.5907416 3.61202 1.9323077 1.5545104 0.69476753 1.0847684 -0.7261783 -1.2932036 -2.865868 0.024766117 2.1837444 -2.763978 0.7938957 -2.6144166 3.3447967 -3.3777936 -0.1041693 1.9249579 1.7463849 -0.8887762 3.0570145 0.32634112 0.2129164 2.3488667 -2.2086196 -0.13012578 -3.600162 0.8171239 -1.0234206 1.2917653 -1.1798184 2.9039252 -0.5280363 -0.23180965 -0.5015473 3.1484752 -0.71873915 -0.6928772 0.088228025 4.1351266 -0.67121625 -2.2293694 0.92449975 -2.1939602 -1.8173394 4.2717285 5.831889 3.7984047 0.4428643 -2.096671 0.48836958 1.7819488 1.0362933 -2.5238256 1.0998198 -2.0227308 7.1888003 -2.6245542 -0.060712148 -3.0187345 -1.5762129 1.2722411 -1.1293149 3.1096084 -2.642004 0.402081 -3.3619504 -0.42843214 1.240405 -4.9282727 -4.5124207 -1.6193581 4.159396 0.50553405 -1.7853208 -2.6548352 -1.0770031 3.4527175 -1.8946712 -2.8293283 -0.36286935 -2.1008606 4.5087533 -4.435162 1.5997231 1.0964648 1.3964194 3.231268 0.60004467 -0.6857489 -3.4175057 -1.4287419 5.7325115 -4.698524 5.168894 2.2524443 -0.5684317 2.874049 2.2878048 0.037169643 -7.1515026 2.7827008 6.2387843 3.0859346 1.1111661 -0.8707756 1.9605662 4.0080843 -1.691447 -1.0806094 0.9435555 2.694445 2.093971 -2.7024896 -2.5462384 2.5060089 -3.722685 1.488065 1.2017415 -1.6300062 -5.6129966 -0.23845541 -0.10794083 -1.8216562 4.706689 -0.65479183 -0.027413264 -4.281721 -1.348648 -0.3724119 -5.227457 -0.81824434 -0.12635069 -2.5507379 5.3941793 2.4297075 -1.332835 -1.7181599 -2.578092 -0.5130663 2.8031936 -1.6181301 1.3198466 -2.515811 -0.74446476 1.2152694 -1.7305844 1.9860135 2.422479 0.88173723 -2.7590473 -0.7685551 4.159494 -2.090865 -3.0457547 1.3867797 -1.1660463 0.3265931 5.599575 0.70400214 1.0449 -2.000073 -2.97428 -0.78785205 2.004469 -1.8868053 -0.7460355 -0.2200753 4.0144944 -3.9734042 3.1316519 1.2722405 1.5346016 2.2169518 -1.0237309 -0.89570767 0.6976291 1.5948805 -0.48637044 3.5507214 1.5420662 0.18647036 4.8091607 1.2907906 0.078366816 -1.0836402 -3.067139 -0.6531589 4.0818253 -5.619753 -3.235144 -2.4381912 -2.4380734 -1.8907691 1.8995178 -3.7397015 0.5006582 -1.6795694 0.61406016 2.7883213 3.0681148 -1.2557238 -0.8936681 1.2460798 0.2348077 1.4916011 -0.22183643 -0.35059744 -0.37221244 -5.4451714 -2.874236 2.197023 -3.2133567 -1.4165306 4.0381904 1.8126771 -2.0612917 -0.5540956 1.9998332 3.6527197 2.3465793 0.6293619 -2.863161 0.2820388 4.2306113 -3.551829 0.9814887 -2.801578 -3.869832 0.52229905 -3.7694194 1.7539201 -7.539558 -2.265951 -0.90571004 -0.41807038 2.281966 2.6424239 0.596453 -1.791594 -0.674402 4.517485 5.299649 -4.8324175 0.6963229 1.9211277 -2.4446938 -1.9047709 -6.786661 -4.5995107 -2.8425035 3.4049385 0.7675946 -3.0072422 -0.3218826 -1.3467873 3.528317 -0.18112826 -0.5711235 -0.3977573 4.25473 -1.6462212 1.1415802 -2.2404964 1.2480935 -0.79489774 -0.17629471 2.0427406	Lorcaserin is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine substituted at position 1 by a methyl group and a t position 6 by a chloro group. It has a role as an appetite depressant and an anti-obesity agent. It is an organochlorine compound and a benzazepine.
6857477	-2.304658 2.1742046 -0.5065732 -3.295189 -1.063745 -7.808274 1.1816878 5.6995206 -5.6875634 6.227724 0.81249446 -6.6152387 0.16428384 -5.7667675 -0.3241104 -5.86407 4.1982703 -2.014719 -9.328709 5.4664574 -4.8857374 -6.227249 -3.6096408 -13.6168165 -0.096460775 9.122831 2.0200338 6.55196 -1.3613398 -11.937712 -3.6315172 -1.4010594 -1.8090932 9.517756 2.0796661 6.1041803 -3.8339946 17.818407 1.9252118 9.042967 -7.554701 -2.743278 -3.9170504 -4.5406094 -5.8836837 6.4341364 0.37420136 -2.711409 -3.7280111 4.89463 5.329371 -1.3713177 3.110842 8.740358 5.9138417 -0.53886366 5.090108 -1.4431959 -1.0106219 -3.387753 -1.7196723 -4.3818903 4.570806 8.162885 -3.0707295 1.8849394 3.9072194 -0.5452064 1.8167444 0.16610494 3.673963 1.1247869 -8.701371 4.0855713 -5.5207224 -2.9693723 -0.36085385 0.8410855 7.413434 3.1518416 -3.951949 -6.239128 -5.0208783 3.0281358 5.370888 -3.5379267 0.830901 11.709348 4.0182595 0.08809835 -1.5102437 5.7681856 -1.0560236 2.8905501 -3.7790298 1.8484135 -0.060479403 -4.994031 4.6783495 1.7061114 2.5264733 -4.435782 -6.2463546 -3.6700013 -7.593532 1.18231 -1.2979796 -0.56987554 -0.963189 8.147657 -6.5575337 2.3937817 -10.848027 -4.4661736 1.7968929 -1.3892412 0.5832327 8.763301 -3.179549 8.907986 6.683454 1.0926948 -5.4360175 -3.8566809 2.1354167 -10.611377 9.29744 7.732691 -2.568599 6.2516737 11.087245 -5.0973363 -9.582219 7.1953664 10.148941 3.4550352 0.25917578 -0.8834579 18.497814 0.40209907 -8.87963 0.3639093 -0.43074736 3.2660096 6.7972236 -11.902157 -1.6178817 6.1705956 -2.9047532 3.5452595 3.9944265 -4.211411 -8.496472 1.489371 -3.1855 0.5868593 11.406818 3.8239877 10.847959 -1.179212 -13.124837 0.4611221 -6.4717836 -4.6800513 2.5090775 -5.56544 12.441076 9.740482 -5.082395 6.948063 3.7243352 0.7520516 7.5460153 4.2616525 1.1156114 -3.1920493 15.379826 8.96021 -13.401831 -4.888546 5.9419656 -3.7552047 -11.698383 2.8822792 5.4499416 3.043995 -7.4972706 7.702081 0.5560465 3.3560648 10.161032 6.5074987 0.1618494 2.7624702 -2.1356783 1.2284486 6.5190086 5.2007704 1.8790687 -0.8654984 -7.4632072 -3.1120343 0.5651916 5.6804237 0.6828406 -6.4701977 5.8571334 4.7392488 -2.0010056 5.636588 -1.2973462 7.1924343 6.434011 -4.9227304 10.579211 -2.7398562 -9.136947 -1.1230022 7.3620715 0.41048294 -3.2898831 3.735166 -6.1761675 8.971116 -10.679128 -2.6627245 1.8469108 6.5739927 -1.3871672 -2.118592 4.6843543 3.266171 -9.186999 -4.299604 2.5843654 7.1201105 3.3394318 -1.0523943 -4.6527624 2.2148104 3.5634832 2.865057 -3.926466 1.2540077 1.0159669 -8.213695 3.0592523 1.2073421 -6.60784 0.8091898 11.579412 -1.5410234 0.300684 3.8456457 -3.5172226 -3.9145706 7.8415093 -4.9285994 0.6784029 -5.1564293 6.4560223 -8.188272 4.3908763 -0.54133105 2.3299284 5.97662 6.107167 -3.7565348 5.417888 -2.7652175 -4.089016 3.7719648 11.92623 6.6581674 10.430208 2.9073987 -8.618474 -3.9279578 -2.9920356 -4.635196 -8.617152 -1.9147997 2.173813 -5.851375 2.783295 -0.21242686 7.738459 -1.5775945 3.644287 -2.2603557 9.105802 -3.1929495 6.6380935 -2.3031611 1.7293142 -10.588514 3.9389632 3.783421 13.956375 5.243256	Pentetate(1-) is a pentacarboxylic acid anion. It is a conjugate base of a pentetic acid. It is a conjugate acid of a pentetate(2-).
121969	3.0324855 16.024239 -0.2672814 1.4910779 1.944574 -19.424736 5.4322815 7.009169 8.633689 5.3816376 5.421665 -5.5679197 -6.202785 10.355551 2.1631904 -0.08309555 5.817858 -2.3695924 -21.117203 14.942141 -10.377332 -13.140662 -13.74493 -2.5800936 -11.902432 1.8107919 0.7486239 7.0221543 -0.56109893 -2.249001 -0.8195693 3.214681 3.250196 6.8542013 15.295475 1.7051628 2.2364335 8.681132 -1.3341043 -3.4366481 -9.8991785 5.2289953 -6.31256 -5.343022 -10.256194 1.6748271 3.3899744 0.4014542 -2.0750585 7.438911 11.806718 -2.2201076 7.905427 3.6148052 14.408574 -2.1963627 -2.8263736 3.6744611 -9.670333 -7.6379194 5.6744165 -7.934579 7.025447 14.148163 -3.981758 3.189813 0.73701775 2.2258384 4.111458 -1.2802032 0.07492084 6.164965 -14.344348 6.988297 2.9412963 0.38146177 -14.750603 8.924889 0.39875215 3.2775218 -2.8743217 -6.8300486 -2.9490433 -0.20076275 -2.2969618 -1.0199482 12.090843 2.7407353 9.576985 -3.784714 -2.647415 -2.467596 2.595398 -0.19724216 -4.634151 -0.9239321 14.423293 -3.1876836 6.1453457 -2.089571 11.418553 5.542589 -12.843993 -3.9329484 2.3362112 -3.1540892 1.1276026 0.7078264 6.1654615 7.56625 -10.47153 -1.1919136 -0.06466008 1.5982709 10.303634 -4.8300576 -2.4521708 0.024141237 7.7980556 5.014211 8.781576 2.8180313 -20.512732 0.99575907 3.6858563 -10.670443 13.833014 9.283565 -7.3455834 9.728665 4.0394526 5.609356 -10.768499 12.580012 20.138767 0.98426634 12.766091 -3.0947142 13.998046 10.916008 -1.2435422 0.9461212 -0.25163925 4.9869967 18.176064 -9.689344 -4.8293233 16.394539 -12.442891 4.4678693 13.521785 2.9143894 -15.134281 -0.892185 -2.0672784 7.9227133 18.251509 12.124294 16.025787 -6.0844736 -9.77577 3.1273766 -15.119636 0.8869914 3.154644 -6.191826 23.518433 2.735176 -11.491493 -3.0171437 9.930794 12.341128 9.285096 -3.3679872 -1.9334794 -1.5284861 14.121678 6.3052516 4.492256 2.7624602 -6.8030705 0.46014178 -6.974119 -1.2701346 6.639453 -0.9692468 6.411816 -6.302656 1.1852139 -4.1593 6.1499515 8.506739 7.4530606 -1.9141283 -1.2716459 7.664326 5.424412 -0.7551283 -7.700758 -1.1668285 -5.7034597 -4.638151 10.986737 9.025464 8.128381 5.3508034 -1.1347827 2.989006 6.2510185 13.461766 4.007135 -0.0023934562 -5.916889 0.17187604 -2.31601 3.7252696 -3.3554697 5.705511 10.855908 -2.9486618 -8.506449 -6.120935 0.08493677 8.701603 -2.0901666 -11.438845 -6.4755177 2.8385115 1.1438992 -1.1314561 0.89875394 5.997057 -2.0657763 3.9853575 -4.9594445 -1.9285502 10.258519 -4.977 -7.308645 -4.4975305 -1.0660231 1.8753963 -0.5268382 -1.6276169 10.831836 -2.047338 -5.730389 -5.7029243 3.1238093 -4.3729963 2.8292837 0.6080631 -2.3177896 3.8399503 3.3170452 7.069659 -2.9910414 -14.043489 -3.1173248 6.091085 -6.3056173 -3.503148 1.1685228 -0.79433715 5.934964 -4.187956 6.6770167 -1.6799471 2.2252855 -4.907501 0.17027156 6.1040387 4.810161 -11.47988 13.1315565 11.009608 -4.3709846 -14.781624 1.7630241 3.6187508 8.327125 -7.6330075 -6.050483 -0.6191349 4.903039 -11.724551 2.025413 -5.599139 3.3206034 -2.8673482 0.994202 -10.732049 8.882844 -3.3146572 0.56470543 -8.403831 -6.788899 2.531603 8.300902 5.2387037	Myo-inositol 1,3,4,6-tetrakisphosphate is a myo-inositol tetrakisphosphate having the phosphate groups placed at the 1-, 3-, 4- and 6-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a myo-inositol 1,3,4,6-tetrakisphosphate(8-).
56600270	-2.0019083 3.3187234 -3.414002 -2.7002778 -1.3776993 -4.5712185 -3.5147946 1.8463488 0.74115217 -0.57809895 6.560421 -7.6907573 1.6032176 11.892856 4.979964 -0.89814687 5.1936545 2.2090573 -10.053323 3.3551729 -1.9648218 -5.052655 2.165852 -4.898731 1.1971959 -1.3531473 -1.15037 8.635264 -3.0515428 -3.636426 -0.31534177 0.3454583 3.6433249 4.587814 1.0452635 5.4916515 -1.0885769 1.423105 1.0945606 -2.1369417 0.6058362 1.1444626 -0.526234 -9.057119 2.1384468 -3.5640867 7.626559 -4.4859643 2.7615542 4.7800713 5.9417157 -1.1669712 2.6934164 5.586301 -2.130816 2.1435518 -5.2850013 -5.097759 -2.5314894 -1.2092406 -3.437054 -0.65411305 -3.7448332 1.407639 -2.5225897 -1.1936369 1.5060244 4.2116795 -2.8555498 6.3495584 3.7307742 -0.49520054 -0.60092616 -0.6676309 -2.002257 -4.9278946 -6.9492145 9.591313 9.716571 9.851047 0.309025 -4.54525 0.34551495 1.300341 0.13991694 -0.6286765 -1.013402 -4.4994617 9.023896 -4.2681203 -2.473262 -4.830126 -0.82215077 0.29887938 1.4476727 2.6197288 2.742301 0.87726367 -3.5982056 0.8831322 -1.6410728 -7.7810025 -7.6112633 -2.052099 5.7539625 0.8482084 -0.60868424 -4.936738 1.2079843 -0.59443575 -3.954713 -3.2058594 -3.1155362 -1.3158865 6.0823708 -2.444019 1.7262049 -1.9042233 2.3512027 5.6489735 4.5082517 -0.41237813 -5.240103 -2.0016487 8.283054 -6.052181 6.71556 2.970797 -3.123656 2.219673 3.626814 0.6027681 -8.103363 -0.9331417 9.874984 5.430102 -1.3855491 -2.3206027 3.339419 9.151002 -4.631381 -1.9649956 -4.8918653 3.5188994 7.8233833 -5.955775 -3.6029482 0.09428467 -5.6514034 1.2768487 8.693404 -3.5327764 -15.064675 3.5590165 -1.5178267 1.077597 5.9359326 1.1392063 -1.817398 -7.7015743 -1.8841403 1.5511931 -3.3458312 -1.710659 7.314258 -3.9734635 9.06232 5.233139 -2.3785925 -4.6593304 -0.38207185 0.6967803 4.970386 -2.4979453 0.7617386 -2.7442715 3.9634497 1.1348538 -2.5800605 3.9907606 4.33826 -1.5188353 -7.1863117 -4.222495 2.3012257 -2.802234 -7.3387923 5.7478175 -0.4778785 0.277271 3.15743 0.49903274 1.86359 -0.8843546 -6.760568 -2.8175597 3.147199 -4.0887313 -0.788078 -0.7742805 1.3828876 -8.178467 2.3061218 2.9547334 -0.314425 1.9612106 -1.5494391 -3.58119 5.5103364 0.7571182 -1.0151103 8.753948 1.4387867 1.6261374 3.8346252 -0.14743036 -0.074802674 4.978741 0.39803252 -2.77702 1.9220273 -7.8622193 -4.430781 -0.8275853 -5.9744086 -1.5802772 7.8479676 -3.9214995 2.4087186 -6.631687 4.3599577 9.384819 2.9531262 -3.942288 -2.3430953 -0.044039458 -2.2069137 -0.18432534 2.2950273 -2.7026427 -0.82922196 -6.991729 -5.6602836 -0.09473046 0.5359289 -3.6928728 4.786776 -0.6768812 -2.2165568 0.013303235 1.5934845 4.956913 4.513525 -1.2313875 -2.43795 -1.2247765 2.9034948 -4.5743237 2.0198298 -5.8706155 0.052639708 -6.5690017 -6.222925 3.991865 -5.534257 0.7183194 1.3602564 1.648818 -0.21451169 3.5481927 2.879263 -1.9564137 1.0441058 10.026718 8.5383 -2.5805168 4.7781734 4.386338 2.4129243 -2.253514 -10.237419 -7.3784895 -6.284241 7.146153 6.3944793 -5.4093313 2.425916 0.019276693 7.0608516 0.9171407 -0.3312821 1.5210416 7.1930366 -2.6662843 1.9058799 -5.5430865 3.3876073 -0.53023505 1.2353886 6.0207124	1,3-dihydroxy-6-methoxy-2-methyl-9,10-anthraquinone is a member of the class of hydroxyanthraquinones that is 9,10-anthraquinone substituted by hydroxy groups at positions 1 and 3, a methyl group at position 2 and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is an aromatic ether and a dihydroxyanthraquinone.
6070438	-0.78507394 3.4777143 -1.1220583 -2.022755 0.84133285 -8.535455 -4.0620255 2.2102568 -2.2924 2.2768438 7.1381397 -5.4069014 1.2922018 4.335724 4.1501465 -2.6775925 0.9000437 -0.30221468 -8.418849 5.2590866 -4.858861 -3.0037332 -0.20112553 -6.585639 -1.3237301 -1.349004 1.335614 6.8580823 -4.66763 -2.6367848 -1.8535693 -0.5179749 1.317901 3.9304607 2.1446362 4.2535043 1.3893017 3.4221988 0.17948137 0.21698293 -1.283177 2.1097796 1.5320657 -1.0499076 -2.0175402 -1.092708 4.5559845 -2.753476 -1.7350049 3.2053957 4.3007135 2.3906374 2.0777981 2.6951005 -1.2810555 1.038863 -4.519993 0.2158185 -1.1816319 -1.4618244 0.31799 0.117002055 -1.1290251 1.3288198 -3.2971559 2.2661307 0.42744052 -0.025678962 1.9305468 -0.5714793 2.8802464 0.4677933 -1.5304959 0.62082493 -2.6805525 -3.0998075 -6.9209385 6.6300187 5.2313247 6.5143204 1.5130754 -3.4490838 -0.124294706 1.1603181 -0.6805688 -2.0824363 -4.4943213 -0.08863951 4.9456778 -1.4879582 -0.5450094 -3.8692832 -0.42093712 2.2422435 0.5409101 -0.91670114 3.4588711 -2.928443 -4.8218155 1.5036026 -1.7975836 -1.3203487 -4.7815814 -0.41821036 1.3621129 1.7624878 -1.4385151 -4.066079 1.950808 1.2106395 -4.4749103 -1.8381131 -2.642507 -3.8268325 3.664278 -1.5223515 1.6226606 4.1348248 0.16984993 6.247392 3.3252122 -0.9039771 -2.4565892 -4.089417 5.6485896 -4.585323 5.198455 3.1696475 -1.8767071 1.2029608 2.1211758 -1.0466653 -4.3764153 2.1261828 3.3431835 2.0275736 0.9938366 -4.470004 3.0113952 3.804939 -1.7964935 1.1852449 -0.004859019 1.1395094 8.281829 -5.6097207 -3.4958918 2.9094381 -2.0299222 0.27971238 4.9085946 -4.0188284 -3.2973733 -0.14840107 0.284512 1.2666149 2.057508 0.12895903 3.579695 -3.4084525 -2.3465595 0.66492534 -1.6959186 -0.077723294 4.0209246 -1.5094682 6.6378016 3.4827979 -3.5476663 -2.2493355 2.2030823 2.9704952 3.7866032 0.05314438 -0.04665661 -0.16994539 5.8322744 1.4850961 -3.2060966 -0.47633946 3.0342562 0.97704613 -5.842588 -0.7716049 2.4925566 1.5420008 -4.122404 0.07181966 -0.80169207 -0.07931101 6.001377 1.4841155 2.837674 0.64289474 -1.1758548 -0.7280726 6.1333876 0.11204466 0.27222604 -0.6138898 -1.4243069 -5.6721597 2.9843743 3.1361022 0.9094577 1.0199093 0.29144692 -1.5583383 4.5779223 2.3576632 -2.5268722 3.1648443 1.3920597 -0.24654365 4.473816 0.7856703 -1.3116084 -1.640211 -0.45957047 -2.4566104 -0.5348431 -1.9668661 -7.3233576 0.654059 -3.3070233 -0.119941324 1.5932655 2.4996045 1.7682002 0.6152971 1.6127965 7.7250347 0.97545046 -1.04627 -2.4611397 -1.6377466 0.45084053 -0.34235 -4.493635 -1.7953564 -0.4429899 -2.2462063 -0.729208 0.0133660585 -0.63401914 -0.2745529 2.255517 -1.4345822 -3.6723893 0.8309147 0.8177689 4.2677956 1.4422883 0.065788254 -3.6763406 -1.1269193 3.312275 -3.3689888 -0.12012171 -3.479152 -0.114052 -3.5420704 -2.105969 0.591432 -4.1126823 -1.2314539 1.6786368 1.0561022 0.31874514 2.0561297 0.57156175 -2.3749125 0.46085003 6.5115404 5.5213447 -0.19864452 1.2409691 1.85494 2.0625558 -1.3074778 -6.510376 -2.4611568 -2.335421 5.1865363 3.7848856 -3.0401754 4.10319 -1.0611353 4.8539057 2.186227 3.3207302 -1.5606613 4.799336 -1.6025323 0.2564141 -2.804882 0.13444087 -0.21953407 3.9704444 3.4499896	4-(sulfooxy)-cinnamic acid is an aryl sulfate that is (2E)-3-phenylprop-2-enoic acid which is substituted by a sulfooxy group at position 4. It is produced by the seagrass Zostera marina and has very promising antifouling potential against several micro- and macrofouling organisms. It has a role as an antifouling biocide and a plant metabolite. It is an aryl sulfate and a member of cinnamic acids.
73571	-1.0191118 4.8944488 -2.6315498 -1.9299314 0.6981556 -8.164913 -5.0210934 1.0466195 -1.806807 1.5950351 6.638818 -6.5746365 1.1519501 10.796727 5.120158 -0.026415369 4.62632 1.1425508 -9.811834 5.3491716 -2.7050452 -5.3165326 -0.34802124 -5.377759 0.30041426 0.1821596 -0.26070938 8.81487 -2.0101266 -1.6708088 0.6781477 -1.3246067 4.372859 4.7193155 0.71166974 2.7369528 1.2468978 1.7281356 -1.0115261 -3.236328 -1.9069494 3.5400562 1.4198544 -5.653593 1.6963854 -5.497143 7.5488834 -4.8617563 1.2380269 5.0586743 5.932788 -0.60367966 3.587995 2.9205303 -1.5800253 2.61205 -5.891815 -3.764886 -3.4781656 -0.9875053 -2.1616137 -1.0290732 -3.888147 2.5573013 -0.3706872 -2.3477254 1.3555783 2.3715434 -1.1971796 3.3640695 2.441427 0.6230255 0.42962247 1.2735515 -0.43902963 -4.0177755 -7.3266506 9.517984 7.1832747 6.1496477 1.5495633 -4.4427834 0.28299475 -0.73926514 0.327994 -2.2526553 -1.1340554 -5.0390773 9.394816 -3.8033726 -1.1475155 -5.788697 -0.9069093 0.7558603 1.0986359 2.0572853 1.4358006 0.8356745 -4.414034 -0.48474193 -0.36404136 -8.074929 -7.522129 -2.2252362 5.765493 3.0959585 -1.3225118 -5.7439766 1.7610546 0.38083965 -3.8857553 -3.2654526 -2.807279 -1.6062826 7.7898736 -4.416412 2.1932847 -1.8264114 2.1880655 5.6599956 3.5105755 0.107846074 -4.446904 -1.8828381 8.892498 -7.7658997 5.6053967 4.860484 -3.6294656 2.9244688 2.7363634 1.2281426 -7.7045317 0.19510451 9.893492 5.5112276 -0.78366524 -2.0314846 2.0506601 7.5734334 -2.6658154 -1.0146646 -1.1856133 4.4680057 8.685029 -5.859914 -2.1363053 0.57762116 -6.5354295 2.1075363 8.0190735 -3.3987176 -12.970272 2.843396 -2.516323 1.1622453 5.6849413 -0.05313138 -0.7871971 -8.246654 -3.2488604 0.67633253 -1.7326716 -3.0422437 6.3339205 -2.7223315 10.4854765 4.858474 -3.5868058 -6.084153 -1.0676708 1.6149645 5.9140067 -2.0903144 1.3743187 -2.606625 2.9291725 1.1398318 -3.5239089 4.4524684 4.135117 -0.7330106 -8.780564 -3.5150113 3.3941689 -1.8440014 -5.155268 1.6270052 -0.27317944 1.166941 3.2305462 -1.86242 1.3990934 -0.015639275 -6.377234 -1.027252 5.090253 -2.4698954 -0.9487949 -0.37157023 2.584069 -8.72753 2.5681338 3.8268306 1.348785 0.61532295 -1.9966189 -1.9986415 5.031924 2.0381894 -0.91000736 5.3209243 0.62431073 -2.3780391 3.6497598 1.8507501 -0.42718259 3.061151 -1.0096803 -3.2328458 3.9917958 -9.06608 -5.4043865 -1.2572069 -5.4058723 -2.2613935 5.2820115 -2.4817517 0.87565523 -3.4195175 4.483807 7.9479957 3.7902668 -2.167959 -3.601295 -0.32412246 -3.0689569 0.8115474 0.2031582 -4.0775933 -0.26092106 -6.0848384 -5.602793 -0.14909033 0.64879125 -2.346666 2.6239867 -0.28244054 -2.0919855 -0.00068585575 1.6044436 7.2197933 2.7212188 0.9623006 -3.673466 -0.08710027 3.5021968 -5.5021305 -0.19479634 -4.6073446 -2.133976 -4.885696 -5.342979 3.0048547 -7.7837577 -0.26172933 -0.59772885 0.6483139 0.6064025 4.3588305 3.0388124 -3.1847222 0.45540583 8.913655 8.700373 -2.6831267 4.3130097 4.7984934 1.7773352 -0.28887206 -10.810348 -6.97211 -5.9531507 7.477983 5.478914 -5.557663 2.2104938 -0.940098 8.438419 1.1414917 -0.17803445 0.44151717 8.318122 -1.2928823 1.6925062 -5.6677227 3.0844734 -3.301005 1.7144294 5.9800906	Sakuranetin is a flavonoid phytoalexin that is (S)-naringenin in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as an antimycobacterial drug and a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a flavonoid phytoalexin, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
7059571	1.8927028 9.889643 -1.8639177 -0.41095144 2.8214252 -12.027471 -9.730725 5.4373293 7.238601 5.028709 6.2312703 -8.970096 -4.980068 12.137215 4.4597836 -3.0210905 2.0687218 -1.4203651 -16.242853 4.4200997 -6.976607 -5.476858 -15.808793 -2.1524084 -7.664244 2.2423985 -3.83371 4.783608 3.5866077 -6.8990526 5.2294436 -0.70556176 4.578064 5.1845794 12.503078 -2.2308505 1.602473 5.649141 3.0317028 -6.945455 -7.7116847 -0.16028947 0.12778184 0.6393683 -5.7341523 -1.4407964 4.292911 -0.45045778 -1.7890787 4.536953 8.80379 -4.8169494 6.1120534 5.567016 6.0890694 -1.2499771 -2.063924 -1.001886 -5.6199584 -2.7872183 2.5371718 -4.8621864 1.4101447 5.061085 -4.7168083 -1.798459 3.070743 4.231256 -0.19217253 -0.7543224 0.69100785 -1.8063693 -4.1627107 -0.29398727 -0.39338073 2.2914042 -6.3728914 5.230061 4.031787 2.2323468 -3.2257664 -5.1057677 3.2815342 5.9189634 -2.977836 -1.1044068 7.128427 0.045212895 3.9327457 -5.912028 -0.8558898 -3.4572384 1.5265595 -3.5205033 -6.4228597 -2.0020368 3.4055088 -2.6150496 -0.9539365 -2.5022495 3.2409372 0.46041745 -9.687672 0.27437422 7.480243 1.3413796 4.804332 1.6006615 1.2890762 3.9409401 -4.266219 1.0809326 0.76639867 -3.8356438 12.909083 -4.1973658 -1.7645043 0.791271 13.925239 6.9147573 8.281282 -0.68737966 -12.735598 -1.3665493 8.527457 -9.204322 14.505522 4.2134867 -3.7614555 5.9851694 -1.6744889 3.9355288 -8.6501875 7.4902725 16.413992 2.4731228 5.9193144 -1.9696445 9.629561 9.753078 5.6271057 -4.0835595 7.267101 7.5693483 7.7193394 -0.44186 -3.2177794 12.700924 -12.546399 -2.3685281 7.1119823 0.34916082 -11.153755 -0.8677729 -0.15452325 0.03648095 9.874592 5.6817675 5.4727745 -4.157053 -4.5801454 -1.745102 -9.402924 -2.4764538 3.3545814 -7.83211 17.043667 4.560014 -4.6502433 -3.3975987 1.0841098 -2.7210522 8.358784 -6.566991 1.7605113 -1.0550557 3.0839784 -1.020395 4.0121903 4.8076935 -4.5340266 0.3387292 -1.6040215 -4.2097034 5.966278 -1.7788999 0.2473595 -4.0717187 2.3744035 -4.9092555 10.406353 -2.298621 -3.5174835 1.3937436 -5.2976537 2.204003 -2.8070714 -5.1370897 2.239419 -1.3695412 3.308186 -2.1853707 3.2994392 9.593005 4.4904947 0.6842455 3.1359148 -6.7723937 5.852658 4.0246162 1.9744596 1.9476982 -0.75759363 4.401017 -1.2640978 7.3568583 4.613634 4.6651945 -0.05316005 -4.353485 1.2109878 -16.096489 -4.5533037 1.4735248 -3.4569757 -6.4376483 -1.6907084 -7.4248796 2.4036121 -3.8841777 -1.9374065 2.7096643 1.8190161 4.1155114 0.36309224 0.9725525 5.1113853 1.3240386 -1.9471616 -2.2404656 2.1504073 -10.22165 -8.839354 0.4605572 4.0870523 -1.1242747 4.6088142 -3.1838508 -4.2663035 -5.6286263 8.411866 4.427311 4.9669733 3.7011502 2.2998183 6.6489787 1.4435252 -11.65382 -5.647325 -4.106846 -4.6724524 -1.8804561 -0.39837098 3.6772714 -2.6560962 -3.9275818 -0.1252217 2.1866155 3.289945 2.6062374 1.0474677 2.4065084 4.962272 1.4401021 14.094967 0.5742385 6.702755 -0.6341684 -3.5902302 3.8737206 0.7693241 -5.1912127 -0.015028849 1.8513263 3.6276352 -8.031652 -6.8658223 -6.848938 2.227338 -2.9869711 4.161791 -0.08946347 8.728889 -4.4368377 2.3924766 -7.2810597 -0.27918404 -1.4866508 0.21814135 0.1330148	3',5'-cyclic AMP(1-) is an organophosphate oxoanion that is the conjugate base of 3',5'-cyclic AMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3',5'-cyclic AMP.
444034	-0.98226833 8.656947 -6.2703357 -3.067534 -2.744204 -15.079021 -12.625201 2.3347075 -1.8649092 6.1558285 8.379442 -10.866932 -2.351144 14.938841 3.4588606 -2.356185 12.16922 2.4423313 -15.524054 11.762348 -10.507888 -4.4363713 -11.976711 -8.86746 -4.589789 -3.3858018 0.72413677 18.444231 -8.129097 -8.695999 -0.47557598 -3.8872128 1.9593277 10.097873 9.173503 2.6685367 2.613385 5.736034 -7.272229 -0.6411267 -5.0953794 4.0662684 10.715402 -1.35427 -6.006153 -7.1739297 10.773578 -4.6217585 -0.65548044 6.1199718 10.606438 -4.0084696 6.630106 2.5263393 -6.034829 3.1937647 -6.242535 -0.6283834 -9.6858015 -3.5126548 3.3372474 -1.5512663 -3.4207222 12.852441 -7.557659 0.17284715 -1.0512329 6.3451624 0.17989744 2.9900494 -4.9249306 7.572453 -6.325042 -2.3503919 0.99469286 -6.52401 -10.408475 16.46833 12.914435 18.524656 0.27413872 -3.8918822 0.07208066 14.718695 -2.286295 -9.915838 6.8688674 -6.471497 21.142284 -10.186046 -1.3328142 -4.476064 -6.255532 4.920651 -7.365061 9.6874695 -3.1377027 1.2604897 -11.529168 1.1074576 -4.8518114 -10.16285 -16.059471 0.0757948 14.440888 2.8486216 -1.5158365 -13.588932 -7.661693 12.24662 -6.2680106 -7.2984037 -2.4114208 -5.167868 18.949373 -12.889854 6.4338655 6.2017207 6.7045984 14.949648 0.196467 0.682457 -11.39535 0.41965818 16.99892 -16.117365 19.411478 8.2887125 0.52213097 9.521569 11.984677 -0.38802877 -19.20308 12.126324 18.483347 3.5467868 5.780691 -3.0535123 7.46647 15.680674 -6.6695213 -2.5004044 1.1943737 6.330374 15.494628 -5.5645404 -9.947327 10.678825 -10.406927 1.9616107 9.027731 -5.7051115 -17.458918 1.0454102 -0.8039629 -4.8786597 9.616497 1.74405 7.0862126 -12.067289 -10.32584 0.21894786 -17.788315 -5.589927 -2.4082649 -11.453095 23.914648 8.722923 -10.404141 -9.731257 -4.621741 2.4328275 13.178027 -2.1211026 -0.095780656 -7.6451044 4.050324 13.578948 -11.965136 1.3793 8.966268 3.8621206 -9.627409 -1.3731693 10.747679 -4.7964196 -7.806185 8.8678875 -2.5366545 4.978995 18.184685 0.9067527 3.0826578 -4.866951 -5.542469 1.1618854 9.225896 -0.070136786 1.4027208 4.9086757 7.229385 -15.548277 5.977964 7.747193 4.913056 7.514908 7.409221 -3.6267726 6.179709 10.584813 2.2399344 4.8443584 -0.03731902 0.8524244 9.687997 5.777166 -1.3311436 -1.473482 -9.925212 -2.6091425 7.713718 -17.445805 -8.27028 -6.9629674 -12.811995 -7.0018206 3.2301378 -4.6311164 -0.12576461 0.7742747 1.8335986 7.9782557 4.0800567 1.4070001 -0.2285058 2.699582 0.013193905 2.8840885 -2.6493957 -4.2263455 -1.3823752 -12.292848 -11.03733 1.0980108 -5.278924 -6.5407934 5.6471186 3.0419831 -9.342567 -1.6383492 10.374765 11.948133 4.7330494 -0.33700293 -9.894294 4.2156105 8.380456 -13.609631 3.2450252 -6.007432 -5.5105767 -3.7838433 -11.955103 1.8438612 -14.792993 -6.2200174 -1.0178856 2.6362536 6.706988 7.4731984 4.092423 -10.038953 -3.544946 19.85048 20.827692 -9.596161 4.134364 3.890741 -8.572085 -10.478893 -20.866882 -10.973046 -12.938889 11.6184225 8.317057 -13.631079 -2.0808897 1.1070788 15.044587 2.224346 6.583298 -4.4623365 23.604853 -4.875104 -2.4496171 -14.582721 2.509666 -1.9780965 4.9101057 10.846234	Dihydroergocristine mesylate is the methanesulfonic acid salt of dihydroergocristine. It has been used as the for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It is also a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia. It has a role as a vasodilator agent and an alpha-adrenergic antagonist. It contains a dihydroergocristine.
91825627	1.3334918 2.5645373 0.9370165 -7.014038 1.1080577 -6.1968336 -2.8800452 7.0211673 -4.801213 3.3959963 6.3761225 -11.647484 1.6446569 1.2962362 0.44379944 -4.4622483 -0.08620678 3.5451622 -10.685985 0.7648921 -7.30535 -6.8625093 -0.40829098 -12.689465 -0.7768914 5.906777 0.15926024 9.277333 -6.369345 -5.9945073 0.106542096 -5.2420626 0.8802099 6.2343936 4.7083774 6.5347314 -3.9965556 11.372388 -2.7094007 6.325409 -2.8455846 -6.925224 0.29133695 -4.5176105 -7.1344924 -1.0368695 1.2496616 1.099676 0.27088135 8.340969 7.969764 2.6502051 5.3222427 6.256013 2.7871568 -4.300611 -0.7298428 -4.1030746 0.20542239 -2.0990186 -4.040234 -10.331815 0.6261607 10.222609 4.2935286 0.6726645 0.6474337 0.55436414 1.9809707 0.93116975 0.84077907 -1.3783108 -3.7129395 4.570941 -3.302443 -2.0772119 -3.1694384 8.422217 3.3837621 4.192793 -4.762892 -2.891936 0.9686796 5.758632 2.7070456 -1.4960943 3.166522 1.9279504 13.043787 -5.547453 1.3099495 3.004809 3.3606346 -1.046396 0.8375659 0.19144247 1.4337369 0.8139184 1.3344098 5.603369 2.9399195 0.6711646 -6.571965 -1.4026467 -4.8770094 4.252368 0.74137783 -0.36158812 3.1533737 6.7587643 -5.488018 2.72014 -7.1381245 -0.6087817 3.0246453 -2.3130164 0.5762782 2.0442247 5.868386 10.741518 10.334776 3.1701047 -7.4765854 -2.241888 4.719645 -13.069494 7.7741194 10.644675 0.40903544 4.319423 11.808044 -4.948987 -6.356707 3.892451 8.954992 0.28895706 3.0502193 2.347048 11.923933 1.918323 -6.6861606 0.5478063 -1.4135722 6.233001 11.66432 -14.28809 -4.1184583 7.17313 -7.956224 0.64322877 4.8531194 -1.5734946 -10.51646 3.1795413 -5.0710416 2.6364727 6.9164762 7.6454425 10.023678 -3.2169824 -7.8548756 1.9511906 -4.7132564 -8.617317 7.887312 -0.74123025 8.261745 8.687929 -4.7304053 3.2317293 2.2688947 8.530976 1.497988 0.6870642 -2.101038 -2.2493505 12.118032 5.172874 -11.325719 -9.834045 3.9052896 0.7312388 -7.198477 0.28863704 7.2365527 3.5290399 -4.3322864 2.5447378 4.0753813 8.41406 4.0357556 9.929932 -2.3114839 -0.53454024 -3.050566 -0.13626105 2.1419506 5.059626 2.355725 0.1839413 -5.9717817 -3.8485122 3.4424858 4.561327 -0.3732827 -6.467683 1.1179386 -0.6928076 2.1397645 2.1331158 -3.3506007 0.58380294 4.3077674 -6.9517236 1.337779 0.00046491623 -6.3861904 0.54400104 5.448085 -4.348579 -2.8988826 1.4647774 -6.89953 2.242098 -16.74574 1.6969886 -1.1348692 -0.922098 -5.8757086 3.2385137 2.3523943 5.819511 -2.941032 -4.66593 -0.20777342 -0.014195069 7.6843343 0.99819374 -2.2062802 -0.42674202 -0.63185185 -3.9663422 0.038194336 -1.0788538 3.2373981 1.3574786 3.2774353 -1.983305 -5.221018 4.38921 5.873964 1.7698591 -0.13278365 1.8343008 -1.4403234 -2.4273372 5.6129427 -6.6190133 -5.0332036 -5.6613274 1.8211876 -6.6757107 -2.5159893 -0.38878697 1.2284861 0.6889948 -0.15009564 -4.9530544 5.5422997 -0.24958245 -2.4890249 -5.5549884 0.98150694 6.5085015 5.106446 5.7213078 -0.9833956 -0.87760085 5.17699 -4.4484153 -8.419241 -2.7497833 -4.1931095 1.279605 9.278925 1.3591595 1.8517685 -0.66085464 8.390764 5.18365 7.639145 3.0968204 6.6854453 -2.0752022 2.3882334 -8.633721 5.525462 -1.5322471 3.1028514 5.7209425	4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 3-methyl-2-oxoheptadecyl group.
5851439	1.967496 7.3175693 -5.133656 -2.2502162 -4.2626686 -3.4392765 -8.802992 1.0538379 -2.8515427 2.34178 9.1474905 -6.9230065 2.5787513 7.9145994 -0.37265557 -1.1696907 7.280939 1.7822065 -9.841788 4.635999 -4.548069 -1.1880976 -2.141091 -5.44935 -3.0025933 -3.0062363 -0.19217592 10.711831 -1.7524176 -5.412836 -1.9527792 -2.2924685 3.5322983 6.828074 4.625623 4.1452255 3.1206994 1.3973328 2.464861 0.46047714 -3.778121 0.46905252 4.8241735 -5.767975 -2.4796157 -2.7976458 6.5090604 -6.177697 -3.0836277 -0.13502961 9.04613 1.288898 2.8928373 4.6302257 -0.70261884 3.741912 -4.068193 -3.8657992 -4.1094265 -1.0713856 0.67018574 -0.80497086 -3.721437 4.439975 -1.3606167 4.644064 2.7777069 3.6914325 1.195071 3.0285287 2.6216903 3.65992 -1.4982061 -2.0735424 -0.88139653 -3.044166 -3.330919 9.983801 9.46125 8.397751 -1.3172055 -5.5375123 0.06465182 5.4699793 1.3546389 -3.657349 -1.3685342 -0.54113966 14.408055 -6.430315 -0.14533462 -4.72913 -0.29129544 3.4728994 -3.2133145 4.99219 0.017071225 -1.4944377 -5.7042623 2.0525126 1.6024927 -6.876485 -8.614696 -2.042366 2.1353538 1.3810555 -0.6996109 -3.284724 -2.8546035 6.5964093 -2.4818425 -2.835202 -3.7027993 -4.03344 4.3435507 -1.4779783 -0.15194662 1.6950133 2.9027398 6.5097976 1.5206095 -4.5339403 -4.212701 -3.4030735 6.131378 -6.8216305 9.050805 4.562465 1.9638946 6.168557 5.9464235 -1.1065551 -11.990285 6.1827216 10.744192 4.3650174 2.0379598 0.36703128 4.7871757 7.225174 -0.63689864 -0.08042857 -0.77394974 4.500009 6.386913 -7.301393 -6.826404 7.0139575 -3.0108376 -0.88158274 2.7360957 -3.9610555 -9.184627 2.1961994 0.15032199 -2.5583458 4.811308 1.5660976 0.2866944 -5.1940184 -2.9774425 0.6279618 -8.458112 -2.5367484 0.90243375 -7.164251 12.834477 5.751471 -5.4928946 -2.5002782 -3.127937 1.1834757 6.808904 -1.1809554 0.9669281 -3.622721 1.9090308 0.15595533 -3.2275534 2.9691052 5.513157 0.7292721 -6.567612 -2.2142727 3.3618305 -0.6308835 -7.4086733 5.317959 -2.5603902 -0.33297956 7.5623918 2.5717316 5.134307 -2.8225667 -3.4956286 -0.8132809 6.36622 -3.9998083 -0.42064005 1.4255794 2.5088718 -7.2003174 1.9010073 4.2763333 1.794254 3.8574736 1.692426 -4.6072836 4.215497 2.8624256 -1.7320257 5.203359 5.206906 1.9130515 7.5834556 0.9213002 -1.9652222 -2.3148952 -1.3616669 2.6899638 5.708956 -7.125556 -6.931504 -1.6338676 -6.28781 -0.071110725 4.450867 -6.598676 1.6007956 -3.1883485 3.120701 6.0803223 4.6989136 -2.405717 -1.4727919 1.9373024 -0.13606584 -0.08077903 -0.88987195 -1.5684104 -2.4572957 -8.625391 -5.873468 2.4209676 -5.467545 -2.4056582 7.3081937 2.497031 -6.6352654 -0.16869608 4.7672696 5.825844 5.714961 -2.4779477 -5.5278277 -0.06617051 4.69546 -2.4122508 1.9103692 -6.55773 -2.43101 -2.1236074 -6.394839 1.6045146 -8.626773 -2.7071614 -0.70259374 1.1432396 3.134966 3.3590412 2.9095876 -3.8695636 1.6087052 10.618604 8.513019 -5.0412574 -0.29619902 3.1809363 -3.2313886 -4.135927 -13.268341 -4.939273 -6.5214095 5.3156457 2.8630033 -1.5887806 0.4844454 -2.7481167 4.089496 2.2154632 2.0957375 2.9273224 6.0233526 -2.6970072 4.955197 -4.3933377 3.6709468 3.115907 -1.5482618 5.140988	Cinidon ethyl is a carboxylic ester and organochlorine compound that is the ethyl ester of cinidon. It has a role as a herbicide. It is a member of isoindoles, a member of monochlorobenzenes and an ethyl ester.
11292790	4.17031 4.128356 -3.0129645 -2.9314775 -2.8366587 -3.047186 -6.427202 2.4024913 0.2656202 8.245471 9.875565 -10.489304 -0.6921327 14.456386 5.864983 -0.4584127 13.142347 -1.201784 -9.905437 4.860982 -4.237493 -11.301059 -6.3529396 -3.3523638 -4.954568 3.368481 -0.86831635 15.86006 -2.7848678 -7.9129963 1.5811129 0.8540062 0.7048443 7.1678615 8.305037 1.9077992 0.19266158 3.6875439 -4.140171 0.36565593 -6.21256 4.860481 13.362226 -6.1433105 -2.8539345 -2.5170033 4.8985815 -1.8290656 -1.5118678 6.6438813 7.2059503 -6.190596 4.8566504 2.3485014 1.2696375 6.992661 -3.2833676 3.8080266 -1.7341354 -0.55418843 6.042157 -6.935701 -3.8322449 11.397936 -4.229288 -3.1948097 1.322334 4.4500213 1.6439987 -1.6493506 -3.269428 1.1054745 -6.876368 -2.5962582 2.8065343 -4.8711166 -1.8713992 11.343975 6.764851 6.806819 -1.1419764 -3.229453 0.3334747 6.560038 1.6838586 -3.556859 2.5681903 -6.1561003 12.84228 -4.347379 2.4291875 -2.741703 -2.7556908 3.2834136 0.5648569 5.2390704 0.5822133 3.3275852 -8.42919 -2.463442 -0.2854441 -12.497694 -8.432808 0.71168697 6.754854 5.1834645 -5.023451 -10.70443 -1.7798716 7.166265 -7.0082073 3.9532943 -0.8824977 -2.5158288 8.29944 -6.725426 3.4044795 -2.507673 5.1177144 11.140798 3.5045257 3.1143262 -4.1849737 -2.9393008 10.661257 -11.653687 9.88139 3.0960917 -2.619428 8.057558 3.5654626 2.0617802 -11.784342 2.1098719 9.59109 6.453562 1.3350166 1.2247194 10.297308 10.16256 -6.623725 -0.61066115 -0.013559133 5.849885 4.927158 -9.8447895 -6.3510633 4.6784506 -7.6232514 1.3525987 -2.1245756 -3.8941329 -12.0019045 3.2987423 3.9915328 -1.3829516 6.8543186 4.8600707 6.6664 -7.673264 -4.6536717 1.9257796 -5.834728 -4.9554496 -6.067086 -0.92732286 10.044694 4.1060624 -6.1207476 -5.6600795 1.1356113 5.0423255 3.0057034 0.6958786 -2.17732 -3.8530633 -1.1188366 7.0323815 -3.4059386 2.5319564 0.40249965 2.831275 -8.72601 -1.8447435 6.721677 -1.5961456 -7.8745956 2.7210546 0.49963504 2.2661996 9.56863 3.1721392 3.2205412 -5.336386 -0.57785976 -0.087366536 6.0745716 -2.676827 0.71117055 1.9160095 1.9650621 -2.6781 5.0519857 9.168001 0.653511 3.1207685 5.599991 -2.2032514 4.97906 6.6003504 -0.6416765 2.9569173 -4.195083 -6.4967914 5.2183156 1.1564467 -1.462041 -1.2009561 1.9431255 -0.5539174 6.778073 -6.4951963 -8.900771 -1.4999441 -3.485176 -7.9375176 0.11710256 0.7361162 1.5856831 3.3769777 -0.5045765 4.7426324 3.4549105 -6.0314636 0.46439683 3.2515285 3.1725135 -0.961066 -1.0132265 -9.510338 -4.0067034 -1.3348427 -6.668418 2.3190227 -6.659478 -3.79168 1.6277323 6.203704 -4.8987775 -2.9538016 3.0288973 5.409788 -0.82593167 0.06815311 -1.9432966 8.295073 7.0225363 -7.060566 2.954426 -5.1801815 -8.422638 -0.53856844 -9.217078 0.41584185 -8.420601 -3.814058 2.8443859 -0.45582545 4.0758853 -0.20556998 1.2361355 -2.0775666 -1.8705816 13.802006 8.300272 -4.2853065 -0.26920444 4.460474 -2.0979657 -5.5746613 -13.13775 -5.4336433 -2.616584 2.2489474 1.8341146 -7.6543546 -7.4869723 0.15927531 10.529761 3.694238 4.7960496 -0.5898678 12.781569 3.6156375 -4.015567 -12.7918005 3.5709214 -2.5900624 1.6234238 8.920318	(+)-makassaric acid is a meroterpenoid isolated from the marine sponge Acanthodendrilla sp. It exhibits inhibitory activity against the enzyme mitogen-activated protein kinase-activated protein kinase 2 (EC 2.7.11.1). It has a role as a metabolite and a protein kinase inhibitor. It is a meroterpenoid, a carbotricyclic compound and a monohydroxybenzoic acid.
7021185	-0.7061906 2.9185007 -0.48492992 -3.1955736 -0.32855192 -4.7061644 -3.8719084 3.4848764 -2.0965972 2.4034328 2.2860162 -2.8644326 0.78549784 0.43001938 0.42323995 -3.060214 0.81542647 1.1053339 -3.9463944 1.5305544 -3.756796 -1.9007488 -1.2446316 -4.1379933 -0.14532763 1.2423184 0.5440897 4.316637 -2.0455992 -4.587168 -2.0734107 -3.5205383 2.1464381 2.7348392 -0.120184794 1.9640973 2.5066698 2.9234898 0.47374153 3.5020466 -2.7129328 0.48649147 1.6908803 -1.2135999 -4.0335073 -0.337213 2.576056 -1.0286461 -2.0884373 1.2064114 4.1905856 0.144744 3.398199 3.0289917 0.1865311 -0.5029522 -0.6202833 -3.2576146 -2.395014 -0.046525493 0.59884197 -2.1976197 0.5269221 1.3345786 -1.3943994 0.66750807 0.5276061 -0.6625445 1.6557907 0.6631739 0.4971542 3.2266278 -2.739467 -0.3479963 -2.8520632 -0.40933973 -3.4878423 0.634111 1.4941463 3.3198345 0.504075 -2.8549936 0.37517032 0.28619415 -0.57947826 -0.78572196 0.7648011 0.92335147 2.297273 0.06645693 -2.2132022 -0.4764173 -0.04630235 1.6331259 -0.6460413 0.37261587 0.3672225 0.23590188 -3.043029 -1.6096706 -1.0672069 -0.8568661 -2.556722 -3.257244 -1.1051722 0.24797343 -0.3624267 -3.1733105 0.4990127 1.765642 -0.6298636 -2.3986816 -3.6926875 -0.9218018 2.400575 -0.96511304 3.5516648 1.6626723 1.2172152 3.016971 2.2095428 -1.938697 -2.7837856 -0.95757884 2.6285794 -3.3847067 3.938333 3.7236407 1.914524 0.79536676 3.7170048 0.12998103 -4.038528 1.2075335 3.3824294 1.5657417 -0.9689744 -2.7231982 4.5392237 2.6392741 -0.5979325 0.47816 0.12969637 3.457334 4.8630166 -6.369097 -0.20197 1.5224147 -3.820695 1.6704341 3.8237658 -1.1744208 -6.5351605 -0.49206555 -0.13951974 -0.5272895 3.3170393 0.95195484 3.150549 -3.3686364 -3.7495146 0.9660202 -1.6911007 -2.94942 1.9550756 -4.626185 4.926206 2.1039615 -3.2227235 -0.20181522 -0.4586631 -1.1593636 3.479337 0.7389359 1.1156435 -2.4516697 2.9320233 1.122723 -2.017548 -2.8636508 4.8489156 -0.7375919 -3.1478555 0.05784318 3.7562716 0.24899969 -4.4638486 2.6669729 -1.3326284 2.1498961 6.5150757 1.9096364 -0.48206654 -1.0586448 -4.018547 -1.3115857 2.2273808 1.306221 -0.0023793206 -1.6739547 -2.0394025 -4.1648464 1.3573005 3.5035892 -1.0352801 0.98469585 1.775262 1.1277704 4.229998 3.3426402 -0.26218212 2.9182415 1.7094228 0.4094015 3.2033854 -0.4179764 -3.431208 -0.50129414 0.9827744 -0.338845 1.6674508 -2.2422698 -5.1237793 0.03515029 -5.4854035 1.1753924 2.671007 -0.05445811 -1.0206485 -1.3446296 -0.37617347 3.526272 -1.2816805 -2.3790944 0.87946814 2.1771 1.3399765 -0.579695 0.7320257 0.28755957 0.87056595 -1.5536302 -2.9093065 -0.33074215 0.8824011 -2.548457 2.933899 1.9084076 -3.0562112 0.6970846 3.7609715 2.4739335 0.8540436 -0.7968713 -2.41777 0.8657825 3.558078 -2.5110445 -0.56231546 -3.683093 0.65967935 -2.7678704 -1.1658651 1.0462856 -1.7366612 0.1713233 -1.8205636 -0.31987783 2.020784 0.29133964 -0.81481063 0.10705686 4.45117 5.524865 4.9566355 -1.4028872 1.653827 0.81168216 -2.4529512 -0.11838179 -3.1693428 -1.7388908 -1.3520633 0.98686963 3.0270412 -1.5400513 2.1759958 -1.3885407 1.5719053 -1.3151429 5.600145 2.2844577 2.4148076 -1.5454737 0.4252709 -2.7086794 1.2962264 0.32927558 2.57899 2.931015	4-oxo-4-(pyridin-3-yl)butanoate is a carboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-oxo-4-(pyridin-3-yl)butanoic acid. The major species at pH 7.3. It is a conjugate base of a 4-oxo-4-(pyridin-3-yl)butanoic acid.
44229076	2.9120543 10.795989 -5.908412 -20.997835 -9.838784 -12.522996 -9.6310425 11.242676 -5.8796043 21.075916 16.034534 -14.291858 12.929868 10.728255 10.116537 -16.05138 13.75 0.9200736 -37.239082 -10.597784 -0.12941515 -17.128082 -14.44435 -24.042316 -13.846375 -1.4575721 6.481061 42.277637 -11.958237 -16.870173 -1.9953191 -0.55395734 8.031094 9.202227 30.268639 10.161213 -2.9485343 15.061647 -0.16919027 -1.0552093 9.032198 -7.243824 -0.46469566 -17.394258 -22.084215 8.136374 0.33685857 5.887809 -4.7720556 18.15559 20.389496 -11.096101 23.284098 21.760561 17.530205 -7.7295203 -9.13492 -3.9078727 -5.1035976 -18.064854 13.497439 -19.027733 3.2562208 30.786188 -12.159844 8.479209 8.208952 -7.264522 20.431503 -2.7504895 12.329359 12.362985 -31.307579 7.379819 -7.005654 0.97545636 -21.049894 11.301147 11.160457 -10.946737 -18.94409 -1.8019499 -8.255243 11.922212 5.0504208 -1.0861411 6.652071 -5.774635 20.484118 -8.560437 -3.3618746 8.327768 23.03798 3.6887925 -3.1364522 -2.1339767 17.007055 -0.41934323 10.5918455 -4.6581507 12.501331 -1.4290854 -22.112444 -11.121009 -7.850476 12.416896 -1.7265303 -4.7777047 14.948971 13.838097 -11.989982 7.996659 -26.463305 -4.0122294 -0.89232695 -13.341528 -12.899595 10.142373 17.922388 31.642084 25.293486 4.643471 15.662409 9.612555 6.446126 -43.5264 27.261423 25.487186 -9.502339 24.134342 15.0819235 -4.7778754 -26.228504 19.14385 29.800957 -5.4345727 0.8534288 7.562315 48.31694 26.335997 -18.289814 0.51789755 -2.3521879 18.30213 20.41235 -57.80596 -9.451353 15.416719 -39.364483 6.104274 -10.387316 -0.027294874 -38.947163 16.82137 8.992759 -2.0450149 21.526136 33.53443 44.681084 -17.773396 -40.894535 9.278702 -10.235493 -22.598719 8.981559 -3.54821 13.332274 27.71651 -20.20269 5.427529 13.449447 28.581877 -0.6725298 8.061132 -15.548199 -8.231676 32.669125 24.079226 -15.083927 -15.023559 -3.6349752 1.3514489 -22.1114 -3.0353732 23.769873 7.673587 -8.415991 -2.461311 2.5437067 5.135473 3.3426092 33.661526 11.7907095 -8.326476 2.329624 7.3863764 17.91819 2.3114913 5.800241 11.845994 -3.9290526 0.71762645 14.944216 17.073093 0.044164296 -6.160748 6.19023 -9.546077 7.462852 4.8133183 -15.200034 8.78228 -1.260216 -24.087942 9.2121 -3.405363 8.0217905 -2.3823843 22.13746 -7.240878 -1.3834168 20.992714 -18.261805 14.594377 -33.00429 11.562734 -13.441562 6.4817133 -0.12941508 8.035704 3.449671 6.9267335 -10.943026 -13.455289 8.10392 5.1027 14.060757 -13.445292 -14.840671 -21.705696 -5.3666325 8.437675 -0.35738644 -9.561393 -2.4387546 9.595502 -0.5489038 -2.2153661 -9.402424 20.984413 8.91224 -1.7921436 0.0981929 5.8813667 6.473847 -4.040217 13.927878 -22.17972 -9.280832 -5.6671968 -7.3656216 -27.341253 -10.63727 -0.48626578 3.5695708 15.369779 13.157136 9.798667 14.064426 -6.461811 -12.530182 -5.836057 11.251356 6.2137823 5.915463 23.198608 -1.9956329 -1.2821119 12.213543 2.4287982 -24.486382 21.736439 -15.786786 -4.7507887 18.212227 -7.6432357 -5.5841994 -6.809337 29.049538 19.700306 21.441525 5.3471384 18.844112 6.045592 0.31082356 -19.754034 5.049566 10.095947 8.180121 6.6140175	4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate is a polyprenyl glycosyl phosphate having eleven prenyl units and 4-amino-4-deoxy-alpha-L-arabinopyranosyl as the glycosyl moiety. It is a tautomer of a 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate zwitterion.
132472345	5.763766 8.024257 2.2081797 -7.049938 -2.9787846 -6.6079903 -6.9728084 2.1733932 -11.398747 8.298336 14.881241 -6.7304077 5.927162 0.8829726 1.3689616 -6.1196127 5.867663 5.7247753 -12.175978 3.2781332 -2.036019 -3.4744737 -0.40074253 -9.796342 -5.9797535 5.6566668 4.875229 12.247889 -5.232765 -7.572603 -1.6840197 -6.910941 -3.8941185 5.0838766 14.066205 7.480067 0.7178582 9.170688 1.1996611 7.6342435 1.6273322 -8.679187 -1.101696 -1.4260811 -8.317322 4.107371 -0.811206 1.0137105 -4.124787 2.8000271 9.707597 6.045238 6.466173 6.979587 2.325666 -4.705119 -2.086031 0.2151249 0.8887606 -3.8506386 0.87646115 -8.187137 -1.6886634 10.881697 2.7059867 1.3559926 2.9944987 0.25740844 6.333447 -10.755108 6.123031 -1.2531136 -5.4574013 0.33053306 -2.4325573 2.0042253 -4.8456607 7.5143433 3.9335902 3.9768345 -4.025723 -0.6118374 1.553207 11.133207 2.9243286 -0.7463437 -4.107859 -0.22037022 9.39521 -7.3187547 2.6402707 4.8090363 7.824766 -1.479134 -3.2378016 -0.39516792 -0.56062514 0.34729677 -0.09785408 3.8173146 4.7220745 0.16832139 -5.8394084 -1.6784126 -8.649845 6.460355 -0.8549935 -0.45309705 4.9888372 7.0332894 -4.508234 0.9314987 -12.388338 -5.6258345 -0.47598234 2.1540475 -6.926698 8.151143 6.268224 9.525293 14.691271 -1.5862312 4.2599144 0.24683137 9.265361 -18.55084 10.0018215 12.968014 -4.0239434 10.081499 9.992326 -8.268682 -5.6420684 3.3226638 8.048923 -4.2497935 4.194284 -0.63652676 13.2017 4.905398 -1.9259288 0.3603817 3.3907542 5.792616 9.095142 -16.296005 -4.3087296 9.874911 -6.4057612 -1.5973322 -1.6587241 -1.7551217 -10.318547 1.6857983 -1.3409098 -0.03713677 -0.083747834 8.659507 14.523694 -3.1912956 -12.397432 7.4039006 -0.3618626 -5.7350945 10.449416 -0.2552223 2.104026 12.050045 -4.272907 5.454766 -0.7071107 8.6518345 -0.88413095 4.924738 -0.70233166 2.5855865 12.201309 3.3256614 -6.039463 -5.577054 3.2680686 2.2409449 -6.269009 -0.25502262 7.123287 1.7080674 -6.2432203 -0.5259921 2.5857017 7.5258226 3.4638577 11.695509 1.6923039 -1.9675456 2.2048228 6.3798904 8.035383 3.9610224 6.3358583 2.5827878 -0.7138928 1.7324468 2.3757882 0.79393166 2.4319966 -6.1897798 1.9480913 -5.107963 4.0279784 -2.5879068 -4.0396886 3.1816502 8.719151 -9.244418 5.9070024 -4.7437296 0.10341878 -8.905189 5.650783 -3.2664294 -3.091221 10.952833 -7.815706 3.8819258 -16.196213 5.8711734 -7.180075 -1.3102028 -5.4016466 5.238862 4.816821 2.3653731 -1.5635569 -6.2297645 3.1801963 -0.12527516 9.360173 -4.6567907 -7.4070807 -6.7432723 -2.5438902 -1.5921141 1.2034938 -3.49127 -0.43979895 4.8129745 -2.3454938 1.726919 -4.3254895 11.522676 9.5026 2.6649625 -1.6456798 1.5117128 3.5048168 -5.7087355 10.707419 -1.9180983 -9.247181 -7.798319 5.6889434 -6.493528 -3.986272 -4.508988 1.2805675 3.3354368 7.9344306 -4.0911846 9.015718 -3.02378 -6.1810937 -2.0852435 2.6510823 4.1545196 -2.961866 12.178391 0.024934899 2.9061673 6.5396385 -4.9914656 -8.873466 7.793478 -4.2145014 1.6807829 7.0326457 8.080337 2.3330507 -4.297863 7.0011735 7.4851923 6.7309265 2.9625673 3.8945916 -0.57714516 3.2962005 -1.4891851 2.1748471 1.6825854 2.8735569 2.879162	(8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoate is a docosanoid anion that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion, an oxo fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid.
86583386	3.246878 11.514934 5.7884564 -10.123407 3.547116 -24.209442 -3.6721997 10.191889 2.2870169 8.944283 9.058876 -16.687395 -6.125852 1.3778815 2.8929489 -11.551623 1.5378115 2.610405 -33.244534 8.608886 -14.091674 -16.323627 -7.148154 -23.333057 -11.201259 11.400056 2.0079608 17.79845 -10.649984 -10.767151 1.6211691 -9.789214 0.14443097 16.959017 22.753366 7.2595415 -12.841151 30.575495 -2.234679 10.014368 -12.575534 -9.533628 -0.5647739 -0.68635046 -18.049282 -1.8371719 -3.3967621 9.440199 -2.5362709 27.434273 16.621973 3.1324637 17.666983 10.841805 17.15852 -9.229628 -2.938948 3.69256 -3.816777 -5.8295827 0.38399664 -22.111097 -0.42793775 22.818617 3.1779897 1.0856032 1.5282868 0.76179475 6.6014132 -8.333892 -0.5315558 -0.9413872 -12.716239 13.219061 -3.4248734 -6.127296 -16.762806 20.069164 1.8107215 6.3154626 -15.698399 -8.91849 -3.4852421 12.62285 6.6410794 -1.8925275 9.848058 7.9105945 24.220055 -11.763467 4.061866 10.726916 5.8042736 1.1426083 0.0027769357 -7.089736 13.305231 0.47793016 8.395832 8.8155 12.298647 6.795677 -19.327658 0.11335911 -7.1979384 12.746648 2.712363 -0.9314942 7.268419 17.031288 -14.926736 15.056007 -6.4484425 -4.611226 13.589032 -6.5520363 -4.5847516 9.609291 16.954853 22.117138 26.356876 7.8776846 -20.908543 -7.0180287 11.164608 -37.157455 23.87484 19.160782 -5.1491127 15.774593 17.962845 -9.771483 -13.559896 20.240288 26.328772 1.2221861 14.680068 1.1839095 29.219254 10.814067 -18.894083 2.3955367 1.9896634 8.632374 36.010498 -26.598103 -14.460011 29.010786 -21.009563 4.2890196 13.640585 2.115049 -14.808618 3.8896646 -8.6275835 12.085601 23.476326 23.173218 37.327007 -2.970233 -29.846016 4.7030754 -16.541891 -9.439403 15.484469 -0.9707505 31.710999 20.097221 -17.831583 10.715659 15.33079 23.108528 3.8285105 0.40878803 -7.0325203 0.3393828 30.381176 19.257141 -20.391106 -21.31216 -5.7549973 7.2131195 -15.48901 2.510017 11.891349 4.393823 -1.03063 -4.335297 11.625589 13.429403 8.98512 25.051125 -1.6984853 6.8462644 -1.1881816 5.0140753 4.8607054 11.594959 8.294341 4.8997006 -11.820665 -6.3433113 12.295236 18.49883 7.8404098 -11.382181 -0.5389276 3.0377426 0.65164024 11.700628 -7.2219 -4.732228 0.7873086 -18.124681 -3.1190975 4.100047 -12.634781 -4.3527784 15.541628 -10.410757 -8.866188 7.3207617 -10.309196 14.912029 -29.554253 -5.5041857 -14.340438 4.3444996 -4.4267855 15.112109 1.3633866 7.3956327 -5.5184226 -5.264023 -0.7809094 3.5718613 28.544317 0.04626036 -18.717571 -2.6261692 -4.0674305 -7.0520477 4.9728575 -4.8648033 10.231003 7.219032 8.308285 -10.569294 -8.733951 8.556191 10.389603 1.2419051 -7.7887964 5.1904435 5.863907 2.8086786 7.565234 -23.7209 -14.911755 -4.253018 -2.727017 -14.349555 3.1052701 -7.879729 10.2810755 -6.0323014 3.907266 -5.366721 18.254719 -4.1134744 -6.691843 -7.1296954 3.7692258 8.146478 14.379511 25.61571 -7.1171556 -13.513147 18.399263 -3.3507793 -9.551791 -5.6198273 -5.543597 -2.0537872 22.589891 -2.3405478 1.0169694 -6.7004824 20.221237 11.451998 19.16908 -0.84086627 24.20406 -0.42811576 9.468983 -22.516125 6.941662 -5.065582 14.295163 11.784014	2',3'-dipalmitoyl-2-sulfo-alpha,alpha-trehalose(1-) is an organosulfate oxoanion that is the conjugate base of 2',3'-dipalmitoyl-2-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2,3-dipalmitoyl-2'-sulfo-alpha,alpha-trehalose.
91666406	4.115636 9.604238 3.915519 -8.73661 2.9885337 -7.272014 -2.8398817 7.7935643 -4.539185 6.1935744 9.23273 -8.124194 1.4546589 -2.9647832 -0.34094942 -5.8000827 0.46796373 5.438643 -13.651206 2.5595713 -8.258083 -7.3235106 -2.7638812 -14.803164 -5.890176 8.381158 2.505095 10.727287 -7.544714 -8.6978 0.14112255 -6.386182 -2.6605742 8.155371 11.050249 8.049187 -3.278042 16.810371 -3.390852 6.9326735 -3.8359234 -8.615508 -1.8507783 -4.5205827 -12.0847645 1.8032273 -0.35843247 3.370472 -2.2539728 6.9438763 10.618519 3.995569 8.360898 5.9910526 6.9545436 -8.86976 1.9768445 -0.30988586 -1.3578352 -6.350251 0.041385457 -11.516347 4.2067313 13.72401 5.551703 0.31993675 2.4874775 -3.022376 5.023096 -2.2650528 0.5706428 0.8384005 -7.351571 6.1343923 -2.905759 1.8212204 -4.320098 7.130675 2.8024657 2.5798397 -8.227985 -3.581916 0.008499861 6.653123 2.0472562 -1.1328598 5.279837 5.37616 15.637635 -6.695552 1.4171642 6.188171 6.7645464 -0.93333596 -1.2993853 -0.076037884 4.1566105 -1.1624893 5.945901 7.280176 7.6564384 6.5961695 -7.0033402 -1.8850837 -8.85177 3.539176 0.91112995 0.68710846 4.814039 11.910965 -8.1886015 2.6207108 -10.904065 -1.7384689 4.437527 0.22469866 -4.7714376 3.8540087 6.2721562 10.575876 14.540289 3.2638662 -9.514944 -0.14093207 6.054104 -18.502834 11.307704 14.065521 -0.5969106 11.082424 13.295755 -6.5804524 -6.6687946 7.0656595 10.651309 -3.378435 4.909756 2.4333274 18.39968 2.2796757 -6.331794 0.030839682 0.30092514 7.4088926 14.799239 -18.803755 -3.6839566 15.64081 -11.844539 2.162753 4.690486 0.56883186 -10.068411 2.8373327 -5.17633 4.359587 8.63878 14.151701 18.1289 -3.3227925 -13.317424 2.4612305 -8.501525 -8.04816 11.052381 -1.5287753 9.157354 9.619759 -9.186554 8.116489 5.389703 11.1902075 0.6487593 -0.59630287 -3.540338 -1.7305368 17.941765 7.8099074 -10.44094 -13.947508 0.82172424 1.8360463 -6.5487747 1.6858552 8.350147 5.242022 -0.7034983 0.4248959 5.650267 8.483307 3.5249822 16.232584 -2.5471559 -0.75936246 -1.5431228 2.6984944 3.584186 6.26096 3.2402353 1.3078268 -8.494953 -2.2257833 5.811505 6.873796 2.941642 -6.6485515 0.04585105 -0.12899232 1.783288 3.6035922 -3.8035088 -0.98373944 4.2258167 -9.606008 -0.7546339 -0.3441794 -7.0102763 -1.1044247 12.011196 -3.8001673 -3.9646966 7.625067 -5.8355875 6.556501 -19.864428 0.5315336 -6.361709 1.6960285 -5.725547 6.523116 0.48706543 4.0473404 -6.11096 -6.442216 2.1452398 -0.30490747 13.690859 -0.9597752 -6.050738 -1.2806215 1.1345617 -1.982314 4.1665654 -5.3300676 7.3025103 3.51004 1.0060194 -2.9678397 -3.3283753 9.829495 8.743897 0.32760823 0.9127571 1.7281489 1.022518 -3.740383 8.110417 -10.226891 -7.251894 -4.716924 2.940889 -7.515129 -0.79328793 -5.167719 8.250703 -0.8301704 2.8061404 -4.5432186 9.811456 -5.972236 -4.74184 -1.4500717 2.9425356 -0.18931365 5.5260777 13.983635 -3.998218 -8.120037 7.5666275 -2.8596692 -3.7639914 -0.80293846 -5.2311597 -2.3509977 12.159306 2.2110176 1.892111 -2.1062012 8.315311 4.55249 10.457951 1.2792107 7.7820973 -2.2181172 5.4484706 -8.645046 2.470029 2.073453 5.381396 6.9702477	N-oleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-oleoyl-sn-glycero-3-phosphoethanolamine.
70698198	-0.7375782 4.713129 -0.8114364 -5.689224 2.3057244 -8.406327 -5.409186 4.2122965 -5.1700478 3.626144 7.847129 -9.043845 3.2735703 7.7147613 5.588706 -1.4060491 2.9220872 2.4570599 -9.952468 4.267823 -5.2714763 -5.025236 0.32928303 -9.917479 0.53813714 0.75936997 1.894749 9.846417 -4.520968 -3.4143174 -0.91186553 -2.3718207 1.7615879 3.6872952 2.9920979 5.0869823 2.2114925 3.6016448 -0.98055315 0.53891754 -2.0056393 -1.0151961 1.4236088 -5.1217566 -2.6302104 -0.9431882 6.466337 -1.7787322 -0.30371836 6.4807296 6.229159 2.698582 2.4479742 3.0603437 -1.9884472 -1.1393608 -4.875647 -2.7328367 -1.2664925 -1.4949145 -3.001786 -3.861853 -0.07790703 3.9758136 1.3227608 0.610125 -0.042517137 -1.1238412 -0.46742424 1.1250718 3.1382732 0.612458 -2.0096834 2.940016 -3.291195 -2.80197 -5.3613715 8.863107 7.1420546 6.547386 0.31869167 -2.8697288 1.4375508 0.1419016 -0.20329437 -2.4078362 1.1265619 -1.6238346 10.159165 -3.7562099 -0.00809668 -5.065836 1.7095711 -0.90387833 1.3925526 0.2632926 0.050707877 0.052374303 -6.69726 1.5105393 1.6294572 -2.8845053 -7.2899046 -3.4136212 3.1009252 2.889414 -1.5075389 -2.6940556 3.0116894 0.8295865 -4.807756 -3.202501 -6.192051 -2.4816132 5.8421216 -4.2247 2.2142715 1.4352894 2.4739516 7.9539933 4.968365 0.8383278 -5.0392795 -1.6353228 7.943359 -8.852259 4.182816 9.262829 -3.6091335 2.0939772 5.710973 -0.32189205 -7.4140825 -1.1727166 7.6919913 2.4711506 -2.6806452 -4.010789 6.6221066 3.908227 -3.944381 0.24284673 0.63452023 4.8221607 10.393062 -10.651074 -1.8859128 2.217171 -7.7967844 2.053373 7.556355 -4.675165 -13.106552 3.3371935 -3.1898475 2.3142624 4.220889 3.0942464 3.0894697 -6.286825 -3.787192 1.1607352 -0.8151237 -4.8913884 8.519565 -1.2948278 9.904754 4.663122 -2.6822739 -2.415839 -0.2977359 3.7731605 5.032462 -0.56566143 1.0233655 -2.064376 7.2279263 0.24632637 -7.7471437 -1.4104276 6.6168246 -1.8555791 -9.187694 -2.384258 5.274438 0.41924948 -6.014062 1.0794741 -0.17537734 3.3429117 6.5543766 2.6035545 -0.5901429 -1.3559943 -4.5425167 1.538427 5.232905 0.29892555 0.69059324 -0.88701946 0.6131682 -7.5903306 2.792972 2.160425 0.83701897 -2.6723151 -0.38746592 -3.0639231 6.9320126 1.8023784 -1.2548748 6.381756 2.3912816 -2.8621945 2.8466837 -0.3056479 -2.9480703 1.207695 1.8676928 -5.8094335 1.1660335 -4.84557 -6.654073 -0.2141235 -10.536436 0.7382475 2.9433568 -0.47463432 -1.1015166 -1.6348969 3.7063196 8.411801 1.4733216 -3.6980443 -2.1316519 -1.0930083 0.09678042 0.20332032 -1.2208902 -3.272212 -0.3101296 -3.9755948 -1.4906183 -1.1507775 3.0695019 -0.32489696 -0.20271574 -0.8733463 -3.887126 5.0083137 3.3727334 6.567284 1.5193515 2.2293692 -3.4594643 -2.2062323 5.370264 -5.767721 -1.913024 -4.958772 0.643473 -5.527477 -5.887763 1.7851605 -5.0078325 0.8712392 1.6600777 -0.054532155 3.4042287 2.8553138 1.3108499 -2.6792345 -1.4119282 7.5281796 7.8938127 0.3265633 3.0017862 5.1816325 3.245483 -1.0023098 -8.300591 -5.069567 -4.16476 5.4512563 6.928552 -2.780005 3.625788 -1.0398718 7.077299 2.859224 1.4721128 1.9174813 6.291859 -1.7445645 1.4215019 -5.589323 3.8250542 -1.3725469 2.513819 4.1792507	1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma comosa. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.
145944421	-1.9326895 13.637486 7.536506 -0.7799596 3.6212938 -33.962357 2.207223 0.70184803 18.035559 7.400277 -1.1849657 -11.128848 -16.016973 11.424883 7.4288397 -5.3833184 7.332622 -10.847387 -42.272198 19.315613 -11.225028 -23.767132 -18.551908 -12.563109 -17.190636 8.320146 2.1199975 11.434702 0.84595263 -9.714464 2.817182 -2.6560214 5.5330005 16.202734 30.890839 -0.06721412 -10.379238 21.4343 1.382612 1.690089 -19.975454 2.0460575 -3.9601955 2.7713416 -7.6704326 0.14879444 -2.8361437 11.582368 -2.0842144 35.166428 11.661081 -4.055601 15.918613 1.6919099 24.83523 -0.63729084 -6.39686 13.878633 -5.6976314 -4.461219 4.48826 -14.420401 1.5444471 12.700924 -7.1562743 -1.4215648 4.5033627 6.5265317 -1.7227343 -13.240855 1.1265298 8.611442 -15.563701 9.056022 0.77449757 -9.91099 -25.503164 20.750652 -3.5922558 4.2700114 -15.035608 -12.158212 -7.7947383 5.7992945 8.6461935 -2.7489736 15.984368 6.0960617 14.982096 -7.8619285 -1.0615094 0.6524633 -0.1029035 3.1035569 -2.4557788 -10.069462 13.091167 3.8926287 2.1064694 -2.2081778 17.50233 2.0320785 -21.912216 0.035841633 12.95856 8.358928 2.4227283 3.8206155 4.277728 9.999576 -11.01467 11.940174 5.0778375 -4.0969005 25.09177 -15.648685 -6.8590055 7.2429423 18.071518 15.1329155 19.39728 5.9289665 -23.668583 -5.0654807 8.564612 -36.597095 27.180052 13.85759 -19.58304 14.074059 3.619046 1.9453506 -17.865211 25.917757 37.213287 7.2661557 11.37695 -3.8592167 25.692661 20.464079 -16.345007 1.7183607 7.8456855 7.4721355 39.162537 -13.910067 -15.394161 30.04814 -23.104729 6.0173087 17.462921 7.0876617 -14.559353 5.939578 -4.3173003 13.80225 31.39808 18.903366 34.291023 -6.871303 -29.769505 1.2813685 -14.762882 -2.5668766 12.503931 -3.8047297 47.40273 13.648275 -14.889096 1.8776629 14.0582075 18.755983 12.49368 -6.8111396 -5.2419534 1.6275656 23.941822 18.940166 -7.977421 -6.609308 -17.491833 3.8343134 -16.349636 -1.1277812 6.0823183 -4.683843 6.858006 -15.194586 7.109503 -0.5124184 12.08485 12.413416 1.5851529 11.103804 -0.6214968 13.8787365 1.8148799 3.7413409 5.1024284 3.7971072 -1.3052566 -2.9896312 11.623082 22.39216 10.040962 -5.5114355 -6.428752 1.0942192 -2.5739388 13.674483 1.8993973 -4.5109286 -12.411108 -9.861256 -8.114628 13.99561 -5.181109 1.1577882 10.312259 -12.4664955 -4.92737 -2.246895 -0.64305097 16.444414 -12.143613 -17.006292 -19.73187 2.625773 6.9717484 8.838197 -0.02356606 4.4383745 3.5536697 2.424096 -4.2102823 2.126936 23.361807 -0.2346711 -22.855305 -8.834884 -5.18801 -6.0669875 -0.48254815 -3.4599168 15.032624 5.0728536 2.0648417 -13.68118 -3.9939587 -0.8017661 6.4129977 5.459607 -9.686773 11.335772 12.069881 14.798952 0.7063557 -29.350615 -12.723784 5.068804 -13.010737 -11.389276 4.8070807 -3.508216 7.011669 -8.756172 14.026524 6.5312634 15.925161 -3.4926264 -1.5302392 1.8846512 2.7538304 -0.28741845 25.416063 27.068544 -2.2336082 -13.373323 12.336925 8.842247 3.1101544 -8.207722 0.22852147 -2.516082 18.475813 -14.331595 -9.267847 -7.2101502 20.665697 6.655939 8.344139 -9.456203 29.47377 -1.7380749 9.004002 -24.27585 -2.5192199 -6.0630007 14.541586 8.123007	Alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-beta-D-GlcN-O[CH2]6SH is a linear tetrasaccharide derivative consisting of three alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a tetrasaccharide derivative and a glycoside.
16685708	-0.55300015 0.94815314 -1.085912 -0.5916007 -4.101332 -1.5256152 0.93727064 -0.43617427 1.219148 0.8539193 2.1371982 -0.41370776 1.4640255 -0.76145905 1.0433255 -1.7631116 0.46667403 -1.7845855 -3.369893 1.3499519 -0.3214535 -2.0546305 -1.1841022 -1.0904387 -2.383947 -2.040378 -0.057597548 3.191127 0.6325708 -3.3478916 -0.46430257 -1.5898612 0.30314517 2.2662697 2.5730581 0.36307955 0.12683652 0.8836254 2.817045 -0.59123164 -0.07696411 3.1917818 0.76592183 -2.6165864 -1.609269 -0.40961987 0.90776557 0.28949222 -0.31921753 1.86799 3.0572906 -1.4683728 0.5936989 1.7326214 2.4074552 0.43470126 -0.46763524 -1.202136 -0.5670752 -0.8792702 0.14603141 -0.029416673 0.75824434 2.438074 -3.1253285 2.7705827 1.8502556 -1.303843 1.2105973 0.4227025 0.19596446 2.6515744 -2.9798174 0.03429821 -1.1342361 0.11673993 -4.0109005 1.4655209 0.56141317 1.5618212 -2.7092738 -1.1070111 -0.40797275 2.1959863 1.2907615 -1.5751793 0.3310653 -1.0506638 2.7003937 -0.981548 -1.1622602 -0.58137035 0.5910758 1.4782804 -0.93864834 0.20040761 3.807024 -1.2927756 -0.018479913 -1.5460713 2.2105756 -1.0713221 -1.0741901 -1.1833944 -0.65236765 -0.03170581 -0.6175104 -1.8607545 -0.5518739 1.9130753 -0.24363296 -0.15421769 -1.9187875 -0.14448276 0.46062237 0.6332045 0.41984504 1.7638122 1.1372964 1.2657075 -1.6972073 0.31878468 0.33568197 -0.16140139 -0.64159966 -3.3428657 2.5441911 2.8481073 0.2300467 2.099843 1.7459002 -0.3822596 -4.6130147 2.4276175 2.4682612 0.3680929 0.9002146 0.53346354 4.9097633 2.5700855 -0.66487396 0.43882036 -2.020821 1.544147 3.368156 -4.606392 -1.7020099 2.2917342 -0.7556164 -0.09198396 -0.108750105 -0.14536305 -2.7533612 0.985849 0.7291775 0.5551448 1.6869864 1.5075499 2.1476388 -2.1995378 -3.1985765 0.46782768 -0.970371 -1.2557808 -0.36783963 -2.6094346 4.3165927 3.4237077 -4.3372207 1.9513812 1.4178915 2.8109202 0.6457429 2.713193 -0.077068895 -1.0820796 2.8570037 3.3501706 -0.92250216 -1.8479557 0.13756076 0.020209655 -2.6878679 0.68160826 -0.6802202 1.0716249 -3.356893 2.3958585 -0.5700227 0.42319956 1.9795175 2.9660504 2.1235116 -0.115996666 1.9334253 -0.33087057 3.5619988 0.940134 0.8081609 0.8977265 -1.21748 -0.6246021 1.1478602 3.036478 -0.32219547 -0.48789358 0.86898077 0.3155138 0.15001851 2.283182 -0.09624454 -0.2507226 0.5292493 -1.5752485 2.2416358 1.4207731 -1.9306859 0.8475291 1.9290794 3.2670228 1.2815722 0.36987528 -1.4401451 0.8881211 -2.378936 1.0779668 -0.60579026 0.98315305 -0.41944265 1.8026463 1.5468161 2.7972155 -0.56671727 -1.0148171 0.8440442 1.3986528 -0.2046712 0.3231821 -2.0968509 -0.7906046 0.61604863 0.26870364 -0.4284138 0.19713831 -1.5112236 -1.294298 1.243271 0.41406965 -2.2959864 -1.1542126 0.7745167 0.1094147 1.1305083 1.0293672 0.05049687 1.1980157 -0.4258914 -0.49560997 0.017344013 -0.58538496 -0.33212715 -0.5004872 -1.3171362 -0.36318251 -0.8276853 0.23875293 -1.1117468 -0.11431235 1.8256365 -1.3885082 -1.440135 -0.8569219 0.812999 2.6912324 1.3164669 -1.8715643 -0.6801846 0.22313958 0.62692165 -0.3463667 -1.9362452 0.25616142 -0.85307 0.86266184 1.7435404 -2.0384204 -0.43286014 0.51941895 0.8981732 0.92087024 3.1709309 -0.4792682 2.0986688 -2.021678 1.1780255 -2.8373482 0.22037375 -0.51382005 0.6377517 0.8635571	Lead diacetate is a lead coordination entity in which a central lead(2+) atom is coordinated to two acetate ions. It has a role as an insecticide. It contains a lead(2+).
44140590	11.497713 12.533801 -4.8498907 -6.337001 -4.3416357 -4.51958 -13.0395775 5.3076057 -5.203825 4.366823 13.880768 -12.404474 -1.0435928 18.252556 3.5323498 -3.061594 13.111548 4.4613237 -7.805394 9.394317 -10.45399 -3.2564938 -11.3922825 -10.070542 -0.032214582 3.1302555 -2.7606106 19.782425 -3.6222417 -8.763635 2.8444963 -7.073835 2.962816 10.641827 10.04773 2.110462 4.188527 7.610201 -0.0012430549 -1.2022417 -9.856268 -1.0897335 7.522388 -10.18396 3.2239845 -2.288358 11.605271 -11.865661 -2.5162983 2.5395966 12.198819 -5.2081003 5.5659237 8.112938 -1.0342067 3.6146455 -7.3665257 -4.46919 -8.573394 0.40591043 3.287575 -5.517972 -8.269289 8.256751 2.9894278 2.6316795 -0.15458587 2.73285 -2.3852508 5.4466004 1.8219439 -1.5358497 -2.7745914 -8.169868 0.37060046 -5.8576045 -6.6861067 16.994478 18.2024 14.60775 -1.4049021 -8.519813 -1.9535772 9.970943 3.140765 -7.997628 -1.3647641 -6.0801983 23.284718 -9.267749 -1.4150103 -5.27763 -6.2373633 -0.4207539 -4.9281063 11.498384 -3.012939 -0.7021676 -6.7966723 1.8828185 1.7893107 -19.626549 -14.525991 -0.823645 3.4575303 3.6931958 -2.6729279 -10.147697 -3.3021863 8.766464 -4.164992 -1.1814551 -2.7154717 -1.333765 16.949272 -4.948099 3.4588919 -1.0847217 9.155846 14.652329 8.008414 -3.314484 -6.7051144 0.07265009 16.434212 -15.832753 18.65213 8.264475 0.9840914 11.242317 11.061264 0.7376151 -24.03715 9.093572 18.73034 9.50016 5.4550147 -0.9601973 7.866643 13.976478 -6.4891253 -2.5623472 -0.5384713 7.3888226 4.3475657 -6.5351634 -8.042219 9.367278 -6.190891 4.392822 2.8076916 -4.0686207 -20.308178 -0.1279014 -3.8849635 -5.109369 8.368638 0.04119917 3.1765583 -8.680978 -6.230279 0.038933057 -13.882051 -7.734157 3.9725938 -12.02663 13.654644 9.270954 -6.8499527 -3.22847 -4.3249707 0.78082854 9.104303 -1.3478606 -0.8990874 -0.6272342 -1.9173397 7.6831236 -4.8111396 3.2143102 9.770159 2.4886374 -10.34836 -4.581399 5.449702 -7.814414 -10.039983 8.56117 -3.1697547 6.9938235 11.59055 3.6012416 3.6773405 2.086546 -12.166133 -3.4365752 6.197003 -4.7268457 -0.23123664 1.6095054 8.279258 -12.18606 5.0861297 8.601928 2.9669204 6.7617116 4.2365847 -4.3252177 3.6886091 9.237914 -4.687256 6.5911584 5.1423726 -0.6543502 12.818799 0.7748739 0.14838007 -6.557371 -4.047923 2.1712902 11.768761 -11.519845 -11.270109 -5.719042 -11.222697 -5.897859 6.6974463 -10.956125 2.743142 -5.520672 2.898583 5.716801 7.952687 -4.8700395 2.5994008 4.4879546 0.3312867 0.3211862 2.2542791 -2.8390236 -0.29444668 -16.047213 -12.81765 2.202425 -7.741253 -5.464483 13.540346 8.751277 -7.5189486 0.046967305 9.944991 13.121131 13.739909 -0.3943086 -5.679392 0.8214965 10.478979 -8.168135 3.6833007 -17.02452 -3.495528 -1.7160971 -11.476933 1.5615642 -15.793907 -2.9588766 -3.8993008 -0.6141889 10.732496 9.171299 5.219753 -5.075875 5.4143777 22.979807 14.677707 -12.733995 3.0625992 4.277525 -8.975119 -9.770549 -19.867283 -11.659599 -12.627519 8.660866 7.918809 -10.898913 1.6928385 -4.334881 8.385993 1.4665239 4.8501196 2.8021138 13.309254 -5.7026687 3.7775679 -14.44221 3.1882043 -1.3212465 0.7664633 11.918355	5-carboxy-X-rhodamine triethylammonium salt is an X-rhodamine triethylammonium salt having a carboxy substituent at the 5-position. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound and an organoammonium salt. It contains a 5-carboxy-X-rhodamine and a triethylammonium ion. It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.
5281807	-2.3406587 6.7741213 -0.69496727 -3.0834823 0.9965066 -15.230967 -4.9992647 3.2697313 2.5461435 3.1774147 4.516218 -9.051524 -3.333588 12.475344 6.958653 -1.8301091 6.928761 -1.9028772 -19.504349 7.8799515 -6.0926123 -10.363471 -4.0817866 -7.8035994 -1.3569734 0.37137517 0.19766402 9.349566 -1.5842966 -4.281563 0.08997643 -0.78543437 5.9575634 6.059658 7.498775 3.0765119 -0.44789925 4.940497 0.7465646 -1.8799381 -5.504641 2.8778496 0.57674223 -5.397253 0.16411701 -2.7247236 7.508442 -1.0849909 0.32943448 13.3757925 8.188257 -0.09258279 7.020105 3.59059 2.8146658 1.2867795 -7.5865297 -2.6171348 -4.791638 -1.4110714 -0.7650471 -3.873625 -1.5564635 2.3633394 -3.0314424 0.7375781 2.1386366 3.7931244 -2.4856708 0.83238465 1.8038621 1.3690643 -2.3954177 2.6254685 -1.4119041 -6.3186164 -10.510928 13.984506 6.7051177 7.1922665 -0.8946429 -7.6086373 -0.8097837 -0.42683578 1.1275934 -0.9647202 4.6763105 -1.62662 10.900286 -5.255875 -1.342249 -8.033951 -1.2802883 0.51045305 1.3284527 -0.6056494 4.0949717 2.4684014 -5.6622686 -1.3205558 0.9110899 -6.4404774 -11.844989 -2.5507476 10.711555 3.0832894 0.3812086 -2.5445852 3.7051911 -1.254822 -6.860756 -0.13945827 -0.87024903 -2.3544188 13.470876 -9.202591 0.5403912 0.14973348 6.5160465 10.144579 6.6716475 0.527005 -10.470048 -3.1191971 9.654207 -12.650118 9.039667 8.777678 -7.384632 4.944846 3.4157383 3.6641011 -10.260396 5.6902328 17.366968 6.2886357 0.34068623 -6.0913854 6.8546033 11.733247 -5.073202 -1.0768753 0.7980474 6.766121 18.002026 -7.8279405 -3.9356334 6.52568 -11.905163 1.3322144 13.130733 -2.6632073 -16.8676 3.9012024 -3.373659 3.151291 12.097103 3.80626 6.0469723 -10.38102 -7.7840533 1.0018702 -4.4275312 -4.6882524 9.322627 -3.4572961 21.51444 6.2365913 -5.6611953 -5.1075006 1.8848453 5.17481 9.880034 -3.3285615 0.67181206 -1.695904 7.653873 3.6743734 -4.9434686 3.466127 1.5234215 -1.4174991 -11.687078 -3.1327648 3.1608753 -2.6815407 -2.906938 -0.82750237 -0.10632868 -0.19927338 8.411072 -0.1887257 0.67624474 2.7120092 -6.973924 1.3835508 4.9688597 -0.82561135 -2.038872 -1.0897319 1.9507201 -10.302496 3.6600025 7.6435847 2.1095905 0.33782017 -1.836003 -1.8294535 6.6980762 4.832293 -0.2858069 6.5457897 -1.9282796 -0.97352326 1.908014 4.622959 -2.1125908 4.4557977 0.24301642 -7.2842054 0.9355879 -10.550244 -5.7537804 0.54932046 -7.013315 -4.8215017 4.149917 -2.6245914 3.7293916 -3.6070426 4.2581806 8.750938 4.75552 0.13624054 -6.02952 -0.9344713 1.1756744 1.5093305 -3.552454 -5.1731095 -1.3303964 -8.2563505 -6.8299365 0.45607942 4.905371 -1.1339724 3.3432279 -2.6136348 -4.4062076 1.1918337 3.3347805 7.3717265 0.52691925 2.4846134 -0.75881326 2.9639618 3.4012392 -11.737858 -2.0880096 -5.0446143 -4.221817 -6.127225 -3.8639731 5.9315042 -7.3601475 -1.8527696 1.1818212 2.333902 3.292152 5.492642 3.5888057 -1.6663165 -0.51174587 8.880143 16.041277 3.7299318 4.2531295 2.6135275 4.1797314 1.9972305 -8.117643 -8.549893 -3.946472 7.044656 7.5208983 -8.4807005 0.5013257 -2.506251 11.748164 3.6978228 1.2239391 -0.7191784 14.443589 -2.2656126 3.4925706 -10.3126335 3.0426679 -3.225617 4.4333687 6.123122	Puerarin is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 7 and 4' and a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a C-glycosyl compound and a hydroxyisoflavone. It derives from an isoflavone.
5460844	-1.2043828 4.269724 -2.474579 -1.9936844 -0.84475917 -4.19602 -2.8373575 2.4660885 -3.018234 1.4494157 2.9579365 -4.764492 1.6556726 2.6159046 1.4469479 -2.2457569 -0.20250547 0.42845398 -6.74103 3.7246532 -4.1760225 -2.2299004 -1.7095162 -3.814279 -0.94299895 0.9051089 -1.4455944 2.2744896 -1.7238387 -4.6118617 -1.2358979 -0.7586239 2.5378594 2.4262671 0.85379714 2.4724455 0.53586704 1.6590818 1.6476091 1.7145591 -2.2972932 0.4765808 1.195383 -2.2892365 -3.2512636 -1.2026502 3.3486834 -1.5847826 -2.3897889 1.843857 4.1406403 0.19595507 0.71571374 2.253559 -0.008931249 0.48476657 -1.3698033 -2.9082437 -2.4986851 -0.80241597 -1.3338751 -1.3975159 1.0571172 2.9864976 -2.9168792 3.1298363 0.30208158 1.2626562 -1.7164884 2.4726677 0.43557206 3.1645415 -2.2449503 -0.86096215 -1.5767293 -0.7073313 -1.8341695 3.4348762 2.1499524 5.774022 -0.7157809 -1.9430035 1.7106386 2.0249133 -0.1476931 -1.4656789 1.1961191 -0.7295265 4.1175194 -1.1272922 -0.8520679 -3.6344945 -0.72860307 0.5229003 0.1266397 1.400027 0.18972291 -0.98987657 -4.664677 0.061986014 -0.21705359 -1.1886234 -2.7771573 -2.209989 2.0708911 -0.7476231 0.9761468 -1.4429334 -0.47622627 0.6381725 -0.47620088 -2.819103 -3.3718574 -1.3018488 2.0527096 -1.0909076 3.2242715 0.9024652 1.9186051 3.7935333 -0.34236383 -0.37674806 -4.6728945 -0.19014607 3.765673 -3.1446931 3.6437404 4.190751 0.7057893 -0.75676674 5.519158 0.33903918 -4.3758626 0.99975306 5.003462 1.5491185 -1.7758846 -2.3695083 3.3614647 1.473902 -1.2027359 1.4716697 0.2315055 3.3198185 7.0910854 -5.014051 -2.548357 1.8230389 -3.2330709 1.7599236 5.716819 -3.686573 -7.416101 1.5256828 -1.3453065 0.8680269 3.8742452 1.8195055 0.3572547 -4.0778475 -0.90012443 0.1130148 -2.4082534 -1.7561282 2.333872 -3.8871646 7.986967 2.359057 -1.0724459 -0.9140087 -1.5186288 -0.73103446 3.216777 -0.38415152 1.5629673 -2.6598437 5.373061 0.5118027 -4.125732 -2.6584806 5.068175 -1.4391246 -4.5378594 -1.5122283 3.6722846 1.7790375 -5.3452315 2.2144074 0.4959867 0.64919865 5.858962 1.4903021 0.66843116 -3.2589018 -2.915618 -0.85975564 1.6563561 0.18020645 0.7828769 -1.6589667 -0.6484872 -5.5113964 1.1780151 1.4544742 0.56791574 0.6630327 1.3495882 -2.0850158 4.35257 2.1407704 0.61581296 5.408138 2.0444405 1.6572891 4.170111 1.244618 -3.270259 2.4735494 1.9742438 -0.8180308 0.97917736 -5.0446424 -3.3210318 0.1098638 -7.1742263 0.5482401 1.8201375 -1.7903824 -0.32189277 -0.13428317 1.170167 6.7937837 0.97586226 -2.7033887 0.0031583905 0.23505817 -0.44936714 0.38833404 1.2438657 -0.97601306 -0.08443384 -3.8085656 -2.6282768 0.9079547 -1.193158 -3.7276669 1.7784982 -1.2680851 -3.8464527 0.51976335 2.3998272 3.7320733 1.9477432 0.65928936 -2.107188 0.70370966 3.3469691 -3.5454473 0.5031188 -3.093771 -1.1249517 -2.602439 -3.521269 1.8871049 -2.4239109 -1.0833454 0.9543279 0.32224867 1.5833969 1.2215574 -0.99114865 0.20190953 1.0458583 5.099397 6.367523 -3.3134394 1.7181234 2.7209713 -0.66102237 -2.320563 -4.3136706 -4.732935 -1.821666 4.5557146 4.312292 -2.6912856 1.6268183 0.846228 2.953329 -0.42680475 3.111205 -0.1735509 3.6263433 -2.860724 0.78748274 -2.6676216 1.9701718 0.5940812 0.84791195 2.3543367	D-tryptophanyl radical is the D-enantiomer of tryptophanyl radical. It has a role as a bacterial metabolite. It is a D-amino acid radical and a tryptophanyl radical. It derives from a D-tryptophan. It is a conjugate base of a D-tryptophanyl radical cation. It is an enantiomer of a L-tryptophanyl radical.
134160272	2.5519297 13.610871 7.4605484 -10.010202 3.898403 -23.701406 -3.7606392 7.39783 3.1463177 6.7966514 7.333398 -15.073532 -5.5546107 0.44923523 0.7301621 -7.6337676 2.5862958 2.3454337 -32.933857 7.532709 -11.806109 -16.025963 -6.6211267 -21.910538 -11.817037 11.969349 1.5151615 15.669244 -7.330786 -13.07124 2.888179 -8.296072 0.33628353 15.019329 23.518885 7.7894683 -10.755501 27.791826 -0.23246309 10.359125 -14.310654 -9.313013 -2.6605058 -3.807072 -16.885212 -0.76836526 -4.34883 10.502007 -1.6921475 26.767593 16.307686 3.7181842 15.059798 7.489699 19.575212 -9.195089 0.03907302 4.2153068 -2.5426083 -4.926477 -0.6535731 -21.837704 1.8757718 22.285425 3.9314082 0.6992011 2.2447631 0.64829546 5.6415205 -8.447346 -0.064640686 2.2693825 -13.944223 13.27533 -2.7401416 -4.3137975 -15.161521 18.705864 -0.33330292 5.049972 -16.139791 -8.928053 -3.4562337 11.611159 7.4395413 -1.2008449 13.430333 8.355084 23.362406 -13.130982 3.5241337 7.9147406 7.814235 0.49915117 0.41809338 -5.6929903 11.331476 1.5662985 9.022324 7.3692484 15.097188 6.0067496 -17.48287 -1.395795 -6.428284 10.752009 3.5576496 2.1010356 5.43308 16.698671 -10.874448 11.838739 -7.657272 -4.368873 13.628342 -6.9886694 -6.7361007 8.873626 17.56985 17.455513 24.406342 6.873707 -19.853422 -5.1877184 9.712031 -37.38515 22.903154 21.897835 -6.669453 16.43533 15.81622 -6.6577272 -14.36944 18.645227 28.638788 1.54838 10.98721 3.282627 30.203915 11.024269 -16.73797 1.9075475 2.4113517 8.778343 34.415657 -27.290176 -13.669781 28.169682 -21.480728 5.0006747 13.758289 3.910218 -16.73672 6.4969225 -8.813407 11.737285 23.598896 23.500935 37.4422 -5.607048 -29.786114 3.9429722 -14.519005 -12.110242 15.6987705 -0.7466732 33.144405 19.215015 -14.967363 11.57498 14.269331 21.465322 3.4057808 -0.9138262 -6.0062084 0.21449079 30.073105 16.543804 -20.398666 -19.545282 -6.3723054 3.6002326 -15.74001 2.725017 11.744334 3.6340435 0.30855444 -4.9963555 9.137906 11.061462 8.869747 23.708778 -1.5532933 4.5527754 -0.16582951 6.772309 3.3038836 12.053618 8.62514 3.9453828 -10.738708 -2.5310068 9.449596 16.476202 6.8234253 -11.650353 -1.3158472 1.4433163 -1.111785 9.222195 -5.189662 -4.1105595 1.0387684 -16.779139 -4.572594 6.4896383 -12.104101 -2.562975 18.5687 -10.250528 -6.9271026 7.3311205 -8.733614 14.979955 -29.48103 -4.261503 -15.478708 2.8669422 -5.6141734 12.410527 2.584503 5.4125285 -5.801277 -7.3494587 -0.31867287 2.8617897 28.331192 0.6067597 -17.792528 -3.407123 -4.25116 -6.3824553 4.1145306 -4.9980063 12.405927 5.9913898 4.885542 -9.506112 -6.61556 9.149724 10.849806 1.0507779 -7.475382 5.5189443 9.0412445 3.8007667 8.645314 -23.491661 -15.353928 -2.998033 -3.051796 -13.035177 2.5484238 -7.294489 11.324098 -4.7323213 5.9103074 -6.202935 17.41146 -6.362252 -7.5289764 -4.2319937 3.7846434 4.48602 14.679186 29.748589 -7.168863 -13.3239765 16.783718 -0.38446963 -5.455405 -5.2978992 -3.680226 -4.07167 20.737154 0.02756843 -1.5925448 -7.840473 18.390123 10.303493 15.866006 -0.16563162 24.725569 -1.5602539 10.562195 -22.192585 6.233473 -4.6967654 12.405625 11.763508	3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-dimyristoyl-sn-glycerol is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both myristoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.
11902993	1.7021935 4.033058 0.7992591 -4.771413 -0.6175895 -7.771974 -5.1223683 2.315862 -2.2350175 1.7132818 4.7885737 -5.467682 0.83267003 1.2712483 -0.73101676 -1.151972 -0.38474783 2.8275797 -3.3894372 3.960373 -6.861019 -0.5789423 -6.522406 -5.272484 -2.08787 2.2383084 1.2111852 5.2682867 -2.8590398 -2.591217 0.32807982 -1.9403347 0.88154596 2.962577 3.2298868 -0.2775657 2.6150753 1.1283941 2.1582537 3.2167788 -3.9815931 -3.2222316 1.7758818 1.5880337 -3.5827742 0.7285253 2.6234393 -1.2670408 -1.9777792 1.2586665 4.899359 -0.06527791 1.7173852 1.384797 0.9569486 -0.64676 1.3966764 -1.0087103 -4.5811663 -0.38464344 -0.121462524 -2.5204575 1.2402155 3.1124353 -3.519732 1.8793744 -0.50160164 0.2684297 1.649711 0.096590064 -0.730376 4.3217196 -3.0901346 -3.0956147 -2.3177063 -0.11907905 -4.391896 1.2452912 1.9869037 6.265926 -2.604766 -2.8953571 0.25455195 4.8242197 1.9195418 -3.795971 4.1525717 1.8486456 3.900235 -0.20066284 -1.415476 -0.29402953 -2.9743254 1.6631784 -3.9991553 3.0266736 -1.9343917 0.53855395 -4.61788 -1.5556761 0.27266178 -1.9990418 -5.121547 -2.8170133 1.7069156 -2.0576253 -0.9508685 -4.0893817 -2.2314246 4.6966105 -1.0984777 -3.901515 -0.57376426 1.7197697 6.2428837 -3.7554238 2.7480643 1.8618888 6.1918006 3.6884265 2.4835212 -0.98703784 -5.131183 -0.16733158 3.8622928 -5.7207046 7.9677196 5.63457 3.0871313 1.4258646 5.613193 1.36858 -7.6208086 4.0771604 6.460789 1.7848049 2.526143 -2.1824815 7.104409 3.5396166 -0.11042155 -1.3267739 4.2525363 6.36798 5.746254 -5.7231126 0.028247684 5.047871 -4.1919065 1.9349066 1.2907743 2.6451867 -6.177183 -2.8515534 0.30319208 -1.0202122 4.6873727 1.7265846 3.211478 -2.4128482 -4.5774627 1.847166 -5.18707 -4.7034464 -0.78258413 -9.976739 8.197425 1.687261 -2.9392407 0.30460313 -4.4001503 -0.07342935 3.8839593 -2.0305023 1.1562737 -2.4382007 2.3955598 4.144423 -2.7474303 -4.586045 5.5019536 0.76910555 -3.035297 -0.027433641 5.4857526 -2.6041982 -3.0943134 1.7238525 0.28244686 3.6972797 10.374135 5.1896124 1.3644134 -3.2684772 -6.362465 0.758585 -0.069136545 -1.0260098 0.77123404 -1.0070615 1.7524394 -3.8117614 2.2615807 2.7006423 -0.42837778 3.5989912 4.113108 2.2515547 3.2636735 7.45616 2.037811 0.68871576 0.13401982 2.2802448 3.9947305 1.9154232 -2.8357844 -1.5537227 -0.8400543 0.8380529 4.186869 -3.2434573 -3.4259143 -1.9900702 -4.9466615 -2.1902297 -0.8662166 -2.8152628 -2.9841604 1.9149448 -3.7712507 2.2664266 -1.5308537 -1.4963523 4.679506 2.3744974 1.9202324 1.0192444 1.9932748 1.6086377 2.6104805 -3.183743 -5.2562175 -0.85869634 -0.31985477 -3.7456136 0.6806282 3.2018151 -5.0374413 1.7448949 6.2888827 3.7617617 1.5549406 1.8296717 -3.3214583 3.8031478 4.197945 -8.076493 2.2133913 -2.2244053 -1.8558545 -1.4557713 -1.1922239 0.8139378 -2.2208405 -0.3326979 0.41333768 0.93880457 6.334429 1.3221737 -1.5380827 1.306812 1.8223276 5.791374 7.837102 -5.304672 1.6038032 -1.1907179 -6.538429 -3.4829323 -2.7792606 -2.5419703 -4.624397 0.8859787 4.0498247 -4.176784 -0.561192 -1.2246097 2.473382 -2.7526245 7.322505 0.7361653 3.7728233 -3.0464742 -1.6392488 -4.5375876 -0.88645923 -1.4722255 3.199566 2.1281333	His-Pro zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Pro. Major species at pH 7.3. It is a tautomer of a His-Pro.
1241	1.4846017 5.8842487 -2.0740106 -3.4304442 -0.79169154 -4.310076 -7.809584 3.1025062 -4.8271804 4.3010607 6.4538865 -4.990043 1.1625167 9.947887 4.700093 1.4197512 7.728475 1.0098832 -6.0411463 5.118197 -4.863556 -0.21796641 -3.1943376 -7.6870594 0.6542779 -0.38975787 -0.1997915 10.054573 -2.6854892 -1.6791376 -0.5245526 -1.378285 1.9723843 4.369047 1.6851349 1.5829694 2.7219787 3.7435503 -1.9375063 -1.8937085 -4.306179 -0.9227788 4.649056 -2.809069 0.8233011 -3.3830853 6.4484215 -5.2656593 -0.17731011 3.8936567 5.2713375 -1.1999043 3.474698 1.600834 -3.152626 2.291197 -5.749447 -1.0423943 -3.4486222 -0.4333981 -1.1869056 -1.3764739 -3.1261938 5.480006 0.9247505 -0.50154537 -1.6169559 -0.50999624 0.047636658 2.2453911 1.9387605 2.1321914 -0.32894492 0.32026613 -0.52394754 -3.4465647 -4.9227514 9.957333 8.229406 6.626188 0.91370326 -3.471607 1.1069148 2.6705115 0.12776645 -4.106346 0.6006209 -3.7659914 11.257376 -3.9074762 -0.95920396 -4.6689024 -1.5755291 1.0052125 -0.81018144 2.4203494 -2.672212 -0.6182979 -5.734264 0.5732955 1.0111972 -7.1927595 -7.4567733 -1.8853348 3.7550838 2.0512707 -1.5001436 -4.9281774 1.6125854 0.97195643 -2.2082183 -3.4772384 -3.2251263 -1.7426158 6.7879634 -6.388515 0.3228037 -0.5120974 2.6335826 6.7706823 2.0396998 0.8344246 -4.388687 -0.259276 8.616604 -8.106121 4.258961 4.6431174 -1.5483495 1.776574 2.3669238 -1.3070029 -10.313569 1.5202034 8.180395 4.512347 -1.0944232 -3.273975 3.0659788 5.2336397 -4.443551 -0.62706757 1.5369042 4.664778 7.858017 -5.4050694 -2.9994028 3.1387677 -7.383766 3.6704702 5.8895626 -4.0278907 -11.261115 2.5721755 -1.2583992 0.7525889 3.251044 2.2576463 1.7337441 -6.879249 -3.05627 0.045921043 -4.8694067 -3.682306 1.9981784 -2.3403888 9.254587 3.9717581 -1.5993071 -3.891245 -3.3775399 -1.4066246 5.166985 -2.8270683 2.1281705 -2.4248562 2.2785149 1.2835373 -5.137086 3.4272463 6.245871 -0.3220836 -6.1074967 -1.825702 5.996316 -2.013347 -5.859571 1.3520005 -2.5631554 2.2693713 7.2723594 -1.5122677 0.900641 -1.4009236 -6.8769026 0.35645875 4.694223 -2.031229 0.5804908 0.9963541 3.9991875 -7.5603333 3.717467 2.2702048 0.26955938 -0.33301648 0.2088602 -3.417455 3.424794 3.4954193 -0.55741876 5.8615065 0.4433632 -1.3781066 4.9882174 -0.68709755 -0.41946596 -0.8403146 -1.0144428 -2.6539428 5.32404 -6.2120214 -4.532673 -2.478014 -8.242237 -1.4367679 4.0785866 -2.923032 -0.3145077 -2.9323776 3.089109 4.755624 5.2592635 -1.9837761 -1.7919278 0.6253495 -2.0933979 1.305833 -0.26430988 -3.472981 0.1605414 -7.0492506 -4.2739196 -0.46251434 -2.3060353 -1.5755589 2.1040447 0.41708815 -3.58832 2.6111214 3.0688581 8.599724 4.7696085 -0.45483172 -2.520887 -0.1430699 4.605403 -7.264121 -0.25021082 -5.781947 -2.0713196 -2.2388072 -5.9344616 0.43225634 -9.666934 -1.7589219 -1.1267208 0.3810686 1.8078887 6.051726 0.16291744 -2.9547606 -0.1664086 9.714863 8.19161 -5.560154 2.621893 5.530942 -1.6923428 -3.0758326 -11.656698 -6.707018 -6.987297 4.647788 4.091895 -5.757121 1.786037 -2.2943976 6.208895 1.3233017 0.11953443 0.5920696 8.17759 -0.123893276 2.2510848 -4.617503 3.1966705 -2.3162296 0.13201421 4.7318068	N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, an allyl substituent at position 3 and two hydroxy substituents at positions 7 and 8. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has a role as a dopamine agonist. It is a benzazepine, a member of catechols and a tertiary amino compound. It is a conjugate acid of a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
5280727	3.177203 7.0414906 -0.5459132 -4.0345573 -1.897538 -6.7605176 -4.329816 2.7914948 -4.2429414 6.193883 6.5768247 -5.1533937 1.4300365 2.9907382 0.37270832 -2.2125692 6.2637577 2.7746134 -11.578668 4.1414323 -3.5387135 -7.344861 -2.096872 -8.73939 -4.6271167 5.4380956 3.639211 11.736647 -2.8051076 -5.8972826 -1.1125908 -4.899828 0.024544079 7.225216 10.810794 5.289657 -0.8137531 8.34111 -1.9540523 4.27219 -1.9084395 -3.5305858 2.1908786 -1.4064987 -7.9044976 0.54016644 0.06264044 1.5179911 -1.7484181 5.3060727 6.9453883 1.7556703 5.8727565 4.4502497 2.5850513 -2.242548 -0.36728665 0.26237404 0.22898266 -3.2028928 1.0411907 -6.794352 -0.2700452 9.758552 0.3431135 -1.3752675 1.9209685 2.475913 4.1288834 -6.7124815 2.5097237 2.7009397 -5.300981 1.0304646 0.59846455 -1.3379667 -5.7271605 7.92497 3.2142005 2.6216674 -4.8841524 -3.7044497 1.4358659 7.2126513 2.5382392 -2.3085716 -1.21492 -0.36725613 8.669509 -7.16354 2.0129569 3.8813703 5.385504 0.29959968 -2.4042616 0.3244751 -0.3548523 -0.507331 0.15606332 -0.2267015 3.0428228 -1.1083193 -6.481535 -2.5786304 -1.1186666 4.7097406 -2.0970826 -0.9744654 1.8078372 6.8604813 -5.2828465 -0.34419298 -7.1438584 -3.43179 2.255186 -1.6425625 -2.6679232 6.113998 5.096841 7.4087505 8.77474 0.9796125 -1.2090867 -1.9460186 6.553009 -13.978829 8.74692 9.134395 -4.937509 7.449736 8.063667 -3.3087769 -6.778124 3.5529146 9.286108 -0.8580465 4.137492 1.9120154 11.554735 6.376622 -1.7001468 0.20302692 0.5042852 6.3426094 8.190293 -11.294555 -4.972447 8.430681 -6.7469935 0.7207905 1.1337204 -0.64259523 -9.853013 1.3910806 -2.016572 0.6784192 5.687777 6.9433694 12.242623 -5.3642015 -13.231845 4.101563 -2.725701 -5.464624 4.074201 -2.2754648 7.616824 8.77716 -6.4344296 3.1411915 0.6982081 8.107866 1.1047447 2.1514406 -1.4914552 0.4370491 9.952569 5.50874 -5.691226 -3.4073958 2.3213654 0.081725284 -8.43052 1.2898811 6.4743423 1.380906 -3.7350059 -1.3505465 2.50655 5.5743747 4.160476 9.940325 2.0147555 -1.5625099 0.033072364 5.2796702 6.6764307 4.1204567 4.131511 2.3339624 -1.5680945 -1.204426 3.4346104 3.7913015 2.3807566 -2.878981 1.3797474 -3.0622716 2.0267684 -0.028255947 -0.44833845 2.3654892 4.622535 -8.128025 4.2192793 -1.2326933 -2.5932903 -5.881407 3.75058 -3.7155569 -1.135272 5.6397033 -5.591799 5.7448583 -11.309465 1.4115126 -5.7124796 1.6994951 -4.5402365 2.418168 3.780923 0.7124758 -1.3504494 -3.403624 -0.21554793 -0.062474407 8.4349165 -2.087267 -5.7687807 -4.998406 -2.5568078 -2.4958246 -0.99772847 -1.2873267 2.1640346 0.9218101 -0.56955653 0.09233369 -3.489031 3.9677846 7.9919853 1.3827417 -3.6938255 2.5534294 2.6982098 -2.5316544 9.700937 -4.905534 -6.4848957 -3.91257 1.2053714 -6.1454363 -3.4078207 -2.679307 0.003620565 1.1868554 5.867358 -4.4712863 6.426373 -2.867962 -4.186283 -0.94174516 1.7744019 3.3047736 0.98919547 8.428369 -1.7723258 -2.0676706 2.9529092 -4.5811787 -8.114779 3.0710807 -1.1792349 0.072466895 5.1263757 1.1056308 -1.0982788 -2.5070598 7.8012977 5.305419 4.047236 -0.8996869 7.3926673 -0.8080411 1.3001913 -6.351122 4.49213 -1.1291854 3.9598124 5.149594	15-dehydro-prostaglandin D2 is the 15-dehydro derivative of prostaglandin D2. It derives from a prostaglandin D2. It is a conjugate acid of a 15-dehydro-prostaglandin D2(1-).
6992000	-0.34593058 -0.13166568 0.59667075 -2.258967 0.092371464 -4.9452763 -1.2373997 2.5476558 -1.8472465 2.9754236 4.7296367 -5.1063013 -1.0861167 -0.7180202 -0.07655032 -3.8133872 -3.37604 -0.2600622 -3.228942 1.2259626 -5.9240365 -2.478781 -3.8572612 -3.6023788 0.10432404 2.1305952 1.7193762 1.5984745 -2.4105346 -3.0441942 -1.3151844 -3.410757 -0.9917712 3.492309 2.0359325 1.6255922 -0.80596095 2.9850686 -0.16959408 2.784918 -1.6276485 -3.3498867 0.31410497 1.4502076 -3.5171833 1.607265 1.7657646 -0.48638618 -2.850275 3.4088247 3.6580963 0.634865 2.5658991 2.0478816 0.7500967 -0.1795198 0.44619906 -0.4312294 -1.889008 -0.87849766 1.5295773 -0.822616 1.2958211 0.34513074 -2.9709644 1.4052235 1.5206151 -0.14516374 1.0220369 0.011153981 1.5052155 0.6091053 -2.1343672 -0.63737774 -2.7980006 -1.3330674 -2.4875383 0.74966604 0.98318624 4.447119 -1.281115 -2.341572 -1.8829529 2.4406803 0.8497955 -2.129232 -0.36620066 3.3355365 1.0590075 2.4852629 -0.38216272 0.83349174 -1.5729772 0.9791522 -2.1804955 1.4493846 1.5938679 -1.7226305 -1.7132819 1.3701624 -1.0658715 1.5460004 -2.8647783 0.27348593 -1.0120413 -0.35374916 -0.362045 -1.632873 0.09570418 2.1895132 -4.291521 -0.7719127 -1.4088969 -0.12959188 2.3551435 -0.16373307 2.0676198 0.8550608 0.5532679 4.468567 3.9025412 -0.72328967 -2.2626743 -1.6552408 0.4328368 -2.7244654 4.881183 3.0418787 0.4881553 0.8180115 5.0311966 -1.3526486 -1.7925406 2.2449784 0.7831296 -0.87946934 1.7087755 -0.8800701 4.3882685 0.03654763 -2.3635404 -0.5621441 2.4751973 3.1415253 4.8012815 -2.1694176 -0.8296345 3.0798976 -0.8712714 0.14711095 0.7949364 -0.037212655 -0.9065573 -1.4369717 1.241156 -0.36585683 2.454186 0.7028417 2.2202158 0.7983729 -2.6572695 0.57881504 -1.7132869 -1.8408698 1.8045161 -4.015732 2.4200063 1.3428751 -3.4708436 1.594513 1.2613741 2.3979385 0.3063251 -0.7491479 0.42994046 -0.7924869 4.5300145 2.8857408 -2.4489236 -5.992239 3.8302176 2.6987863 -1.8224001 0.46521413 1.6269417 1.2198117 -1.8872545 0.92264223 1.8117427 2.7307746 4.2293344 5.517641 -0.11578195 -0.14853089 -3.2957253 -0.030791491 0.5805709 1.6742026 1.2101043 -0.10226972 -2.9152207 -2.1531675 1.8199346 3.0512543 0.20182014 0.57358885 1.3267301 0.3384891 1.6218126 2.7167172 -2.2908173 0.20662847 -0.7865687 0.007866561 1.9811915 0.6287966 -2.3321273 -0.6984605 -0.74918234 -0.22634885 -0.45397353 1.1525555 -2.7730033 0.16295643 -3.757278 -1.4054329 -1.0958655 0.27606976 -1.400074 3.612335 -1.496776 3.844177 -2.554204 -0.53343403 2.5459166 -0.2685461 2.6959908 -0.08086063 -0.6173004 0.40457273 2.1877208 -0.44980314 -1.2597085 -1.0680804 -0.24790446 -0.63391185 1.7562971 0.4430159 -3.7525434 1.548698 2.5593495 2.0164578 1.9334289 2.6728323 -2.436637 -0.23493709 1.8476284 -4.1147056 1.5659738 -1.1826417 1.9432124 -1.9799109 1.1404102 0.12818614 0.99320704 0.48044473 2.153231 1.7144302 4.20238 0.567879 -1.090215 -0.98813856 1.5117326 3.8064604 4.70734 -1.0159519 1.0347341 0.03896348 -0.53167117 -2.3262339 -2.311152 -0.95316744 -2.6567223 0.14317454 5.171819 -1.252435 0.22587223 1.029996 3.5312428 0.97903454 6.5933914 0.05200474 2.1366842 -2.8719554 -0.9094974 -3.260148 -1.6054902 1.0121169 4.4843802 1.2294216	L-methionine sulfoximine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-methionine sulfoximine; major miscrospecies at pH 7.3. It is a tautomer of a L-methionine sulfoximine.
53354806	-4.8380547 1.8460732 -2.2438157 -4.0751877 -1.0510852 -8.794756 -7.9813085 1.8655336 -0.9077844 2.8464692 11.492622 -11.780261 1.8037883 18.077671 11.529599 -1.4988179 8.111832 -0.36151057 -17.249136 5.4038334 -3.1266932 -7.110909 1.2490988 -8.800951 1.2005997 -1.8876438 -1.0752176 14.02761 -3.9236534 -2.5249524 0.47407225 -1.3194788 6.482936 4.4803433 2.3206544 5.9501176 0.20230463 3.2610562 2.6125906 -4.122087 1.021122 2.2670212 -2.043426 -11.550151 4.070664 -4.560769 10.8783245 -6.3944798 4.539096 10.643445 8.157563 -3.5126028 5.8932214 7.7462406 -0.4769878 2.8093123 -9.275931 -6.060102 -5.4664016 -4.3617725 -3.6289566 -3.9916544 -3.3550372 5.2566576 -1.5057747 -2.322402 2.015035 1.0576591 0.2670239 6.8818445 5.5134006 -1.5358849 -2.8724256 1.4827726 -3.626034 -4.362376 -10.750413 14.886517 11.783429 8.718241 -0.33266285 -5.2017365 -1.1198983 0.036640577 2.444676 -0.915906 -2.3526762 -5.829637 14.089633 -3.8280807 -2.9770837 -7.5298 2.0580945 -0.7167769 4.6540036 2.301239 3.5531352 0.96952355 -4.119961 -0.43515575 0.35714585 -10.690985 -10.371121 -3.6731212 5.048085 3.9138956 0.0037300736 -7.509854 5.123474 -1.2166383 -6.0630302 -1.6454784 -6.7374024 -1.0643878 9.153967 -6.4449005 1.1495804 -0.889073 4.1772637 10.711927 7.488793 1.1461906 -3.0210834 -0.78514624 10.457568 -11.573588 7.688085 7.6397057 -7.6738214 4.0648284 4.393725 1.9864948 -13.075129 2.5063858 14.61194 7.3623433 -4.2429557 -4.108936 8.235882 12.455325 -7.6959753 -3.3622603 -4.338271 7.403798 12.941473 -13.669328 -1.938141 -0.60498726 -10.6847725 2.155478 8.945755 -3.92736 -21.006521 6.2159224 -3.423233 4.110598 8.54595 3.8461957 2.9379673 -11.539418 -7.099451 1.1488452 -1.9049151 -6.786828 13.130685 -4.0953074 11.699526 8.817151 -4.4984145 -4.2906547 1.873619 6.0878 7.3614717 -2.0122943 1.7903059 -2.272743 7.3470774 4.3846827 -5.9221497 2.0454755 6.4445515 -2.48954 -11.473218 -5.5712233 6.6285377 -3.1691053 -9.721016 5.1802382 -0.050619807 2.5916624 5.0760202 -0.51441693 2.0673769 0.051620916 -7.5697384 -1.1375728 5.3338275 -4.3270717 -1.582913 -1.4875927 4.1939263 -8.933328 3.8053927 3.8080244 -1.9409764 -0.6663229 -1.9924619 -3.7490249 6.5187464 2.2242477 -5.6987424 8.804038 -0.00086743385 -2.8675494 5.924717 1.6206969 -0.017073587 7.0714593 0.02883908 -4.468248 3.8369293 -8.252136 -7.676244 -1.3695929 -9.674377 -0.71684825 9.673152 -3.0885265 3.140775 -6.344273 5.862082 12.261906 2.1599503 -4.8986716 -3.6101243 0.013188839 -2.8486652 0.23839109 -1.731487 -4.464463 1.4328822 -6.414551 -5.462462 -1.7167673 2.0786967 -0.9753498 4.9076014 -0.74192935 -4.1216702 3.4753156 0.01881558 6.987701 7.108229 0.18127552 -4.257074 -2.9486861 2.7754931 -8.2142725 2.078987 -9.242458 -1.160318 -8.861409 -8.2047415 6.6263127 -9.803843 2.0485115 -1.504283 2.5001795 1.3763282 6.7470202 4.209207 -5.774793 0.50841933 15.244567 12.526082 -2.884029 6.2033777 8.071724 4.907236 -1.440512 -14.766056 -6.0898194 -9.853699 8.697487 8.624506 -7.366078 5.2513394 0.42440125 11.238141 2.7580829 2.5167384 2.5595489 10.291138 -3.0568902 2.7077444 -5.6256385 1.7568256 -1.41329 3.314592 6.447479	Prenylcandidusin A is a member of the class of dibenzofurans that is candidusin A substituted by a prenyl group at position 3 of the phenyl ring substituent. It has been isolated from Aspergillus taichungensis. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an aromatic ether, a member of catechols and a member of dibenzofurans. It derives from a candidusin A.
131708295	8.8448105 8.008973 0.91397244 -3.7741203 -2.5951102 -4.08018 -1.6389109 4.9945135 1.6389621 9.230197 13.600963 -8.002555 -2.2094047 8.842033 2.911854 -4.9167237 9.900558 -0.26812646 -11.062492 1.8241006 -5.396547 -12.180164 -9.627839 -0.95979553 -10.0763445 3.7011774 -0.8190169 15.021826 -3.894391 -8.360034 -0.48057574 0.9161654 -1.6015849 4.997324 13.32915 1.253668 -0.5509531 6.8056803 -4.4819794 -0.94298136 -6.237761 2.5021644 8.40944 -8.755236 -6.110183 3.1519365 3.141106 -1.4136908 -2.9438329 0.4446627 10.199128 -7.0671377 6.79513 3.7147315 6.1762624 4.8751497 -2.6679375 3.2094092 -5.9420514 -3.2901177 8.939516 -7.670618 -0.66287553 13.955202 -2.0503316 -1.5969014 3.95642 1.5701296 6.2507877 -4.311664 -3.2410448 3.0583746 -12.131064 0.079070956 3.4549515 -1.7593111 -4.4586973 8.708855 3.6755638 1.5874562 -3.8104832 -3.8737645 -3.403372 4.5158415 0.68362355 -2.755251 6.5669613 -2.1799424 11.917311 -3.5970366 2.5191472 0.78975356 0.30644006 0.29667705 -4.3002443 6.573981 5.70154 1.9159707 1.0450381 -1.1458869 5.799468 -5.943317 -7.618326 -0.57576835 -0.7351083 3.3924916 -4.1345477 -9.319578 1.5623902 11.506908 -9.772663 3.3540816 -1.9782739 -1.2356937 9.282163 -2.0151243 -1.3128741 -4.7814074 5.9614124 9.137802 8.146937 3.236192 -7.3458366 1.2575414 7.5990567 -15.220554 12.235449 6.38013 -0.13689011 11.104798 2.710751 0.35019413 -11.773238 5.0647383 10.759751 3.4938402 7.9970393 3.4198685 14.526823 8.342768 -4.5433273 -1.0793939 -2.124005 6.579971 4.7610683 -13.013526 -4.4592147 10.411901 -7.146722 0.96951544 -3.4143465 1.64939 -12.54553 0.33781153 4.8905706 0.3557355 6.735572 10.721294 11.246962 -5.628895 -6.794435 4.499266 -8.98972 -5.3029637 -5.13759 -2.0425172 9.311687 4.889884 -10.229621 -1.8843882 5.3197207 11.019871 0.34896144 -0.6792003 -6.4289093 -4.664568 4.68081 7.849773 2.2683175 -1.2972212 -5.5742974 3.7574658 -8.933711 -1.7771183 4.8858256 -0.31374648 -2.7096105 1.219162 1.4091433 1.0265477 4.997527 11.583021 4.634293 -5.3631825 0.39326733 0.48408833 8.4740925 -2.5304193 -2.2554796 3.5181816 -3.065915 0.447838 7.4992614 11.630365 4.532979 4.0934796 3.9389756 1.0839859 5.297064 8.085804 -2.1189106 -1.9808445 -4.9688344 -7.7820926 1.4562564 -1.5158349 2.33541 -1.1263589 8.153093 4.031615 2.1983328 -2.2867558 -6.2934513 1.1200835 -4.1151395 -7.7406483 -3.0414453 0.52962464 0.08518307 4.7206593 -2.1653214 3.2016554 0.5170575 -4.4918027 1.6197335 1.0671337 7.1116195 -5.188175 -3.2319622 -10.802034 -1.1867251 1.9099377 -4.0939403 -2.479625 -1.3397995 -0.46444482 -1.4067173 6.028527 -1.2146082 -1.812388 2.4202983 0.5021893 -0.0012021661 0.76746905 1.1658058 6.989711 3.9025683 -7.6664553 0.63443637 -2.1216085 -5.8507137 -1.4219418 -3.6489682 -1.7753382 0.78194124 -2.700668 1.6538923 -0.74240994 6.1978345 -4.3530354 -0.63285685 0.3993228 3.196106 3.7740352 8.029382 3.8648186 -1.3944839 -4.235795 -0.9189358 -2.1144204 -6.1068883 -4.2238774 -7.3057146 -1.2388334 2.852661 -6.830262 -6.643773 -2.7936268 9.717732 4.448252 8.322757 0.033291586 10.180029 2.3850927 -2.0497398 -10.563295 -2.384228 2.1115475 3.9986253 8.399971	Ent-copal-8-ol diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of ent-copal-8-ol diphosphate; major species at pH 7.3. It is a conjugate base of an ent-copal-8-ol diphosphate.
119376	1.6090109 6.0418115 -2.0102804 -4.339749 1.5417114 -6.7983646 -8.362294 6.6642227 -2.0846972 3.4936378 6.5350847 -7.378781 -2.315135 7.6331444 1.5566894 -4.2528815 5.7033415 1.3406605 -9.296511 6.671854 -7.4096994 -0.03308311 -6.110205 -7.5788555 -1.249154 -1.7247581 1.0551654 9.728334 -6.0969534 -6.1566525 -0.4425734 -1.0435929 0.13892317 5.953567 2.204909 2.5769842 2.7948782 6.2116127 -2.5656898 -0.43994385 -4.186463 1.9069415 4.429499 -0.372404 -5.606803 -0.5558542 6.955875 -3.6992846 -0.73996705 3.2850883 5.6020794 0.28933895 3.7900238 2.7592902 -3.1439059 -1.1882734 -2.3048172 -2.3334944 -6.040451 -2.3470197 3.6035092 -1.8641462 0.18438941 4.500149 -3.9630158 2.2364771 -0.4159928 0.33775038 2.0569527 2.7165895 -0.97858095 -0.052649766 -3.3478534 0.85811585 -1.4616668 -3.0440867 -4.529084 9.531047 7.954504 9.783524 -1.7669795 -4.8968334 -0.91842157 5.6256914 -0.103690326 -4.391505 1.6115469 0.8416114 11.844832 -4.581027 -1.7246556 -3.0138988 -1.7556802 2.9431727 -2.14399 3.6678948 0.0662079 -2.3041449 -4.357553 3.4043179 -4.3368797 -2.5025604 -7.836229 0.4710064 1.5455525 1.5851345 -0.039598554 -6.78792 -1.3968832 6.4386787 -4.6287556 -1.8748798 -2.8328679 -1.4634707 8.54422 -4.189317 1.636095 3.6162171 1.9128654 8.950741 2.601437 -0.8915164 -6.0670385 -0.7176856 7.0581923 -8.323821 10.016225 5.617344 2.0594132 5.8995495 7.696981 -1.120385 -9.973934 8.156402 7.6353354 1.6776248 1.9344956 -2.5221143 4.062701 7.6490393 -3.6504269 -0.6023216 0.8592446 3.2351213 10.36902 -5.5775256 -5.2387204 8.82415 -6.115405 1.5632875 7.823627 -3.8428204 -5.740182 0.7555334 -2.011744 -0.4181344 3.9854727 2.4447715 6.911987 -5.0493045 -6.272722 -2.5339754 -11.580656 -2.4557533 1.867789 -7.647102 12.438245 4.8592324 -6.0185876 -2.2636847 1.0823259 -0.00052939355 7.883742 -0.7875065 1.6034191 -1.862105 4.8266883 6.03784 -7.405586 -2.0538552 7.320128 2.7193072 -3.8642385 0.66693044 5.7468824 1.2468704 -2.2356923 3.520131 -1.6488342 3.108385 9.6147585 0.68444824 1.865612 -1.2540776 -4.0032635 -1.9547755 1.5109664 0.5848557 -0.11500459 1.8568102 0.9855294 -8.805385 2.3366368 4.9281464 1.7475736 5.12972 3.209857 -0.97244656 4.0415173 6.6466603 -1.4098725 2.327379 0.2833696 1.7511878 4.8671427 2.3417804 -1.7103424 -2.6980178 -3.6042838 -0.9539463 3.307848 -5.8653774 -8.184828 -3.4935608 -6.6478806 -2.2895765 1.3083965 -0.70152736 1.1508888 0.34924647 -0.71295315 5.1339984 0.53090817 -0.69384766 -0.59154767 2.3951323 2.0232568 2.139298 -1.007824 -0.81579256 0.99173987 -6.585793 -5.250919 0.048211038 -2.1453352 -1.7318567 5.9627495 1.2477998 -6.4769945 1.9522622 6.238057 5.8900757 7.25238 -1.8258532 -7.3386307 1.4976783 3.99248 -7.0047674 0.8840817 -7.029376 0.027190879 -2.5973175 -5.2704463 1.8844309 -4.5137196 -3.1766589 -2.6861982 1.1818446 3.5763648 4.8017654 2.0528283 -3.7514336 1.4803811 8.78881 12.474049 -4.551146 -1.3555117 -1.1656218 -2.9196131 -3.1991315 -9.0120735 -5.5976143 -5.7594037 4.645132 5.4373636 -5.001364 3.6476352 -2.1511009 5.7657127 0.117409 5.808968 -2.4793792 11.151147 -4.3273826 1.8140209 -7.82737 -0.46847463 0.88501906 2.0103846 5.6910443	GR 113808 is an indolyl carboxylate ester obtained by formal condensation between the carboxy group of 1-methylindole-3-carboxylic acid with the hydroxy group of N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}methanesulfonamide. It has a role as a serotonergic antagonist. It is an indolyl carboxylate ester, a member of piperidines and a sulfonamide.
24779494	3.7940612 7.891935 3.9333239 -8.010876 4.922393 -8.298561 -3.189317 6.106951 -5.1281323 5.452053 11.084708 -9.383141 2.183206 2.2211401 -0.092990614 -6.1737084 -0.8670717 6.2444296 -16.623085 2.089462 -6.135466 -7.0930753 -1.6387506 -12.475167 -7.1904674 8.672027 -0.65890527 13.704336 -7.063605 -9.847226 0.22162041 -7.1532617 -3.1507027 6.550562 12.444827 8.762627 -4.510216 18.937078 -1.6278511 6.7519255 -3.9875457 -9.251787 -3.4976993 -5.390726 -14.232565 2.4330435 1.5755696 2.1216688 -1.1393247 4.8860164 11.629559 1.9145287 9.70268 3.749602 8.675219 -10.058474 0.96956426 -1.2156006 -2.858609 -6.930902 -0.3225544 -12.903606 3.6980104 14.8468075 4.7928452 2.6405528 1.753394 -2.8155823 6.921628 -5.1833305 -0.11780402 1.4150794 -7.686666 7.281564 -1.5275561 3.0400324 -7.1764793 8.177854 3.0127823 4.729279 -7.2188616 -1.4529047 -0.43111336 7.3227463 1.4122087 -0.4238863 7.0368686 5.357802 16.378235 -6.4624543 0.10296557 5.683665 9.107407 -2.935828 -3.0409045 0.9990475 6.129251 0.05858375 7.3486996 7.748605 7.9343057 5.8084855 -5.4832115 -1.3289847 -13.22658 4.1984015 1.6719308 -2.6405828 6.789495 13.770506 -8.953616 2.8432412 -12.989938 -2.7592213 5.764351 5.0613403 -4.494266 4.453907 7.4254003 10.115557 16.590412 2.3981233 -9.074127 0.61701673 6.085936 -25.508139 14.32838 17.933908 0.17846318 12.166133 13.181061 -8.362956 -7.3371277 6.330776 10.833171 -0.65637237 6.597581 2.9241464 19.35487 2.9777386 -8.343204 2.0263693 0.9149405 5.75452 16.970976 -19.126553 -2.971965 16.702808 -12.440461 1.3944588 5.1916194 0.55106646 -14.437719 2.3796673 -5.8971944 6.3870344 6.20638 14.8291 20.905704 -2.7630475 -12.409797 6.0772624 -8.848767 -9.303992 11.477052 -1.4761395 8.002723 12.675042 -7.279556 10.209236 9.342507 14.074896 0.3246066 2.320915 -3.0308695 -1.104562 21.897131 6.674341 -11.481359 -14.321313 1.0255083 2.8653884 -7.220818 -3.2366786 8.888961 4.862954 -4.601612 2.1465483 5.039282 8.724164 6.5901256 18.986296 -1.6643145 -2.4037929 -0.31252912 1.5931517 2.9265785 7.6494966 4.0549054 2.5550036 -8.968757 -1.6577753 5.0375867 4.255349 6.061177 -4.955577 0.57860804 -1.314637 2.9816494 3.5684342 -6.1624126 -1.2550967 3.2743826 -9.852155 -2.6322513 0.40326267 -5.3137665 0.95677865 14.457316 -4.057861 -4.5842757 7.9072423 -6.911931 5.3148985 -20.659313 -0.7164233 -8.002836 0.062407464 -4.3718653 6.768785 4.772103 5.6088324 -5.735561 -7.6469536 3.9255886 0.4127711 15.202896 -1.5868812 -8.575127 -1.3083864 -1.0887517 -1.5298105 4.5815225 -5.5331125 5.964451 3.5895057 0.49084967 -1.3247384 -3.0262597 9.668277 6.0178385 2.6210382 0.9671559 1.1165152 2.8825035 -2.859469 7.3398137 -9.62898 -7.7470083 -5.701021 4.2499347 -7.32705 -0.5481511 -6.5991573 11.32821 -0.09402116 2.403947 -6.4997096 9.437998 -4.9544806 -6.50286 -2.0127745 4.5402074 1.5392079 5.657166 16.051718 -3.385457 -7.876765 8.043255 -5.294247 -3.1205232 -1.8779178 -6.4520206 -1.5837346 10.70671 3.908579 3.9964986 -4.3233857 7.1036797 4.6711364 11.289391 4.0219893 8.232092 -4.0216646 7.715521 -9.684526 0.13301668 4.328458 5.345504 7.46866	2-oleoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 18:1 in which the acyl group is specified as oleoyl and is located at position 2. It is an oleoyl-sn-glycero-3-phosphocholine and a 2-acyl-sn-glycero-3-phosphocholine. It derives from an oleic acid.
11870469	1.9061 7.024509 1.018844 -2.816983 -1.4713515 -7.725012 -7.277302 -0.12183132 -0.6024161 3.6271567 3.4740188 -1.6804922 -1.091938 5.0815444 1.5196148 0.76610905 3.824316 -0.62201315 -8.436763 6.6342635 -3.506499 -2.9832504 -5.6927843 -4.2409277 -4.151775 -0.9942081 -0.26919132 6.6323447 -0.8431039 -3.6332378 0.87371105 -2.3251588 -0.24118784 2.68746 6.5138025 -1.2431326 -0.33204794 5.401815 -1.7477359 -1.7482945 -5.73539 2.6919527 4.1318593 0.38191885 -1.67324 -4.895934 3.742375 -0.50106627 -1.022796 6.5460234 6.922367 -3.6572082 3.8136787 -1.7691048 2.8514476 -0.9248264 -2.36137 0.93945277 -4.635976 1.7419364 0.3734089 -2.293611 -1.7190255 9.11243 -2.3529165 2.3139815 -0.9816962 0.8022396 0.7028658 -0.59253585 -3.6229799 5.5477643 -3.4193847 1.3330483 0.047670458 -1.5714794 -6.795428 7.7118316 1.3680687 6.072926 -3.202565 -0.5215581 1.6050502 3.0316465 -1.968668 -5.364021 4.8048363 -2.4357734 9.547291 -1.287632 0.6064434 -3.2011487 -2.4659626 3.26193 -2.7217 1.2988594 -0.4699049 0.22129694 -3.959754 -3.5784485 1.2777224 -3.540152 -7.083873 -2.6263769 4.4711866 2.4646232 -2.4614394 -5.1690226 -2.1024091 2.9595685 -1.4540536 -2.9358501 0.8476461 -1.1051435 8.113811 -5.9402018 0.079138905 3.2736237 4.9894094 2.5217888 1.2329711 1.8381621 -6.3819957 -2.6462576 8.161969 -10.67815 9.546001 3.7662964 -0.8986466 2.2492142 3.96692 2.6008554 -8.223166 6.4019985 8.162286 2.4169052 0.2783225 -2.2850525 2.3487813 4.915848 -4.100115 1.0939622 1.1872832 2.2628589 9.524827 -3.5494282 -2.0326805 5.133431 -5.8510327 3.1155603 5.2967625 -1.6214421 -9.076227 0.116241 0.92215884 0.22889775 6.349385 2.5734422 4.886454 -4.996791 -7.437275 -0.69283575 -4.8573403 -2.7878404 -1.7327418 -2.3029592 13.433993 5.48075 -5.9931617 -1.1304564 0.0010328442 1.162518 3.9455469 2.0392377 -0.90225184 -1.7185739 5.106014 6.662997 -5.0814114 -0.9669372 0.6068226 2.6050458 -6.272855 -0.14420311 2.1327865 -1.3354865 -2.786079 -0.42026043 1.4374192 0.38243395 6.4574194 2.8737316 -0.549582 -0.94540536 -2.1508296 -0.09016074 4.3420305 1.0616066 0.7942052 3.2271688 2.5825398 -5.337154 4.4302173 6.368978 5.199455 0.2707768 1.3439953 -0.10294417 3.0006158 6.4150214 1.0521767 -0.4208798 -2.556364 -1.665589 -0.4612945 4.589607 -0.90702873 -0.22143963 1.3145971 -3.8442965 2.0544531 -6.5311747 -2.3653972 0.24891041 -7.416599 -3.8493702 -1.5912962 -0.29206073 1.4494174 2.3644989 4.7897353 3.787644 3.2066088 1.1682837 -0.061459534 2.0581403 1.6251473 1.4657643 -4.076139 -1.7156905 -0.9699247 -5.768896 -2.5866866 -0.29454803 0.37361968 -2.524242 0.25762877 -0.54532385 -4.9710836 -1.8769106 2.712553 5.4375443 0.3928361 -2.030829 0.87348723 2.5849042 2.9955306 -8.097184 -0.49810842 0.62375855 -4.476904 -0.16121121 -2.11714 -0.84755576 -4.36378 -3.3061948 -2.2152636 -0.80475557 5.224752 2.569171 0.81030464 -3.1194491 0.26714918 5.5073156 11.765786 -1.344786 2.1387956 -1.9046507 -1.7338219 -2.0604625 -6.5552387 -6.7634 -4.2108173 4.4951606 3.3676393 -5.5446334 -0.36247155 -3.0374873 5.151751 -0.25647572 2.3790631 -0.7626746 10.563585 -2.225209 0.92654324 -8.844178 0.6776785 -2.6069064 1.2379599 4.0093737	Scopolamine(1+) is the ammonium ion resulting from the protonation of the amino group of scopolamine. It is a conjugate acid of a scopolamine.
969491	-0.4040444 6.0887814 -2.872148 0.82607895 -0.6910486 -5.96948 -9.793228 -6.004795 3.5956683 0.8884584 4.3159933 -0.37419945 -3.0520115 3.905535 -0.025834173 4.4876194 7.3595104 -2.207653 -15.190655 6.1798763 -4.832796 -9.3289 -3.7410538 0.08936858 -6.655247 3.1301365 -2.9566891 7.1213107 6.019382 -3.9677017 -2.7237465 -4.356965 6.2998037 9.264269 6.9550915 1.1771371 -0.6993753 4.621537 0.1485795 -2.346375 -7.1074605 -2.416676 5.3197985 -4.3478193 -0.82802176 -5.549963 1.2187363 -5.4272323 -4.237769 3.875976 4.3172255 -3.7679455 9.067889 -0.07716626 8.344829 10.103603 -6.30585 3.8622055 -5.60901 0.4350659 6.0725555 -1.4407699 -1.7002249 10.744371 -2.153738 -1.4725449 5.0449977 8.965311 0.5474456 -1.7366658 -3.0137877 7.767632 -2.9902053 -1.593334 2.9992785 -1.956314 1.8700714 3.7151604 5.6757874 6.174704 0.4417479 -1.4398748 0.35697594 1.9301231 -1.4588891 -6.6309576 2.9259372 2.810632 6.9717307 0.2404483 3.6945848 -0.91145355 -0.61498976 2.3677542 -5.5569644 5.044673 -2.483085 2.8220453 -5.291814 -3.5676532 7.7993784 -3.341799 -8.854572 -1.2904346 6.866529 3.511335 -0.7908454 -1.8061564 -4.9466968 7.0008893 -2.6692245 -3.2523737 4.697938 -4.452414 5.519238 -3.7728167 0.017661953 1.5079535 1.3093766 1.1827126 2.1925433 -5.040103 -6.8929577 -4.429795 5.5534515 -6.3860493 8.692848 -0.061423425 -3.0906658 5.435455 0.10780396 -1.7571567 -9.151086 10.305888 10.8615265 4.9171643 3.978622 0.32664287 5.8458843 2.5898108 1.4871765 -0.1633367 1.4296559 -1.3334342 1.1762124 -5.635183 -5.9595346 7.0718465 -5.69504 -1.7181127 -0.7649908 -0.005960852 -3.52245 -0.29329723 4.733046 -0.20007098 10.788123 -0.10449692 -2.4636059 -1.4300282 -3.1388683 -0.36314535 -4.8068595 -1.7153798 -7.0508676 -3.552735 15.497827 4.058559 -10.550044 -2.2479153 -3.5581853 1.3359693 5.0016503 -3.0418494 0.80589926 -6.5367966 3.2420201 -0.91123307 -0.64619493 2.5873468 -2.6065128 5.354789 -7.211143 -3.0112994 4.88154 1.0452758 -7.200089 1.7015396 4.116417 -1.912599 9.108689 3.548683 0.4068762 -1.5876526 1.1050575 0.39351374 7.723318 -5.970955 0.5432206 -0.45338243 3.4116297 -3.1564493 4.5218687 5.0472665 5.548231 0.9742355 1.0320374 -1.3449588 2.767632 1.0816793 -5.26874 3.8945718 0.84061587 -6.0661654 3.4881985 1.6803797 -2.0379972 -2.715146 -1.4414217 2.2571812 4.4838014 -11.362145 -1.2517976 3.1178267 -0.26983038 -5.2757525 -2.0805511 -9.223334 6.6186633 0.4129855 5.439607 2.3047585 5.7006073 2.5885577 0.49895403 3.9827905 4.590297 0.35632825 -6.8004513 1.615025 -3.1706977 -2.5903666 -2.3493254 7.1422625 -5.511899 -5.387245 3.774357 1.4526117 -4.446759 -7.038475 2.3814847 1.0165441 -3.0705028 0.13205968 -0.26723048 1.8947189 3.7690353 0.6392989 1.304718 2.2049398 -3.0551832 3.7448754 0.55963993 1.7001485 -3.7896574 -6.999959 0.4208619 -1.7316313 3.0917687 -1.6806418 1.3475993 -3.0201504 0.25268155 5.498637 12.209567 -3.7422614 1.1457269 4.0270524 -5.250734 -1.1787268 -7.49447 -6.954642 -0.05703444 4.1816645 -2.00349 -0.40600935 -7.1490917 -2.778505 2.0352347 -1.5301546 1.5397732 1.3693644 6.1032543 -4.0502205 3.7394564 -1.5649661 5.803954 5.0472827 1.6900419 0.7654611	Dieldrin is an organochlorine compound resulting from the epoxidation of the double bond of aldrin. It is the active metabolite of the proinsecticde aldrin. It has a role as a xenobiotic and a carcinogenic agent. It is an organochlorine insecticide, an organochlorine compound and an epoxide. It derives from an aldrin.
161500	0.04236549 7.5419807 0.20944732 0.009677753 3.0776746 -11.863367 -2.2891498 4.3695145 5.297792 2.9299855 2.945603 -6.534126 -2.7753482 6.87335 2.0911462 -1.9665596 2.7258656 -1.5952396 -15.070584 6.794527 -4.9711533 -6.4002533 -8.704413 -2.6038172 -6.15472 1.750678 -1.700182 4.2496753 -1.0597041 -5.033799 0.8335061 1.1548476 3.256507 3.4705591 8.572957 0.37701237 0.8150781 4.7153664 1.4611591 -2.3814032 -6.533322 2.764723 -1.0043454 -0.711636 -5.628833 0.9421588 2.3912418 0.50090134 -0.4011568 4.286874 5.8010454 -1.9392169 4.8930774 2.33776 6.2413964 -0.9477853 -2.2223647 -0.22330414 -4.889063 -3.7790558 2.3372746 -4.3889575 3.5949814 5.021165 -3.4569063 0.77468425 0.9099393 1.5647742 1.0072018 -0.7548996 0.24590072 3.2498302 -6.2788887 2.5940359 -0.034928963 0.5221162 -7.0407066 5.620189 0.86854154 3.0492723 -1.4148251 -3.4021616 -0.5575224 2.1054537 -0.3753458 -0.7105668 7.7772403 1.9647557 5.2899837 -3.327962 -2.7768865 -2.037136 1.5847538 -0.2372648 -2.0708983 -0.93269235 5.0714903 0.48164797 0.30194443 -1.7057555 3.1016803 2.008564 -7.4193373 -0.7549591 2.7837243 -0.58681184 2.9268925 -0.3479 1.9887271 4.7790546 -4.394036 -0.96645766 -0.25819227 -1.3573672 8.409201 -3.391304 -0.85389245 0.5878638 7.008378 4.626298 6.073611 -0.68047905 -11.061998 0.36735535 4.42041 -8.537843 10.52986 5.9839025 -2.290634 5.8355875 2.197899 2.6826377 -6.7458286 7.696571 13.612995 2.0004025 5.1317773 -0.80134463 8.564214 7.1885767 0.4628633 -0.36279833 2.9132917 3.2467136 11.567419 -5.575737 -3.1402476 10.1225195 -8.663683 2.1192176 8.44019 0.5827067 -10.233814 -0.33078638 -1.771637 4.3786607 9.545149 6.2795963 8.64787 -4.3552384 -5.6975145 -0.39360055 -8.995672 -1.9662393 2.1115887 -5.502809 16.311182 3.2386272 -4.417374 -2.3015926 2.8494167 2.451693 7.436648 -3.0616755 0.52955717 -1.380657 6.528309 2.715807 2.2744842 1.8450302 -2.9609005 -0.06239859 -3.3798633 -2.984387 5.870445 -2.0078106 1.305274 -3.905941 -0.018974386 -2.5114279 7.495674 1.7534819 1.7081581 0.13100591 -1.4834979 4.282688 0.27104747 -2.474261 -2.0337307 -0.8163516 -0.59729517 -4.104783 4.2088075 5.00398 2.72388 2.6654022 0.53566724 -1.8912129 3.8800776 5.7723513 3.0035791 1.3649628 -2.7114131 2.3885343 -1.385266 4.7952647 -0.048648544 3.9288776 3.1564202 -2.7393398 -1.911201 -7.544099 -2.6374574 2.3510017 -3.4143326 -5.669867 -4.1800675 -1.9391935 1.9641018 -1.8538419 -0.5767828 3.4755077 0.37128744 1.9237152 -2.2148845 0.9309621 6.4845743 -0.4402697 -2.6032252 -2.4671698 -0.41518414 -2.9674006 -3.2334042 -0.15857014 4.782985 -0.4139412 0.9854939 -3.2835116 -0.7691909 -1.6395997 3.569302 3.5501595 0.5436357 1.127938 1.4894706 6.0613194 -0.543749 -9.93765 -3.9106057 -0.15702063 -3.2505555 -1.5842351 -0.3464704 1.5700024 1.2014699 -3.288505 3.1661031 1.3371831 1.7723356 0.33057046 0.38719213 2.8806646 3.651653 -2.4898918 9.46928 4.4212456 1.2676218 -5.796519 0.15808502 2.486053 3.0679033 -5.1481485 -2.376491 0.30641317 3.9363348 -6.9958515 -0.76290566 -3.9421208 3.3461046 -1.2290825 2.802359 -2.8855057 7.173003 -2.3233564 1.6019471 -5.3315578 -2.6551852 0.61683965 1.9142624 2.7260122	5-amino-1-(5-phospho-beta-D-ribosyl)imidazole is a 1-(phosphoribosyl)imidazole that is 5-aminoimidazole in which the proton at position 1 has been replaced by a 5-phospho-beta-D-ribofuranosyl group. It has a role as a bacterial metabolite. It is a 1-(phosphoribosyl)imidazole and an aminoimidazole. It is a conjugate acid of a 5-amino-1-(5-phosphonato-beta-D-ribosyl)imidazol-3-ium.
4228010	0.38454694 2.0733168 1.4709717 -1.4375684 3.1990113 -0.42413715 2.1419332 3.5895 -4.249739 5.3181844 6.288132 -2.940944 3.277679 -5.1272473 1.273821 -4.270279 -1.1765952 -1.1205983 -2.7668667 4.9373665 -4.7244616 -1.018211 -5.473097 -4.4156117 -0.7426093 4.2239304 3.9460514 -0.8139115 -1.6680292 -5.032385 -0.86565375 -1.0213567 -2.679198 5.79598 1.6921678 1.7836478 0.5172707 5.9774127 0.50883615 2.9603395 -2.2154417 -1.3868222 -3.3981802 0.7183309 -2.9925961 1.262922 0.6652359 -0.62836456 -4.9395275 1.3082745 5.067753 -0.11214191 1.3573034 2.44453 3.7410836 -1.8329616 2.2594006 1.4912118 -0.620063 -0.66149825 2.6565173 0.56323254 3.9342825 2.6621432 0.04082799 0.8586577 -0.31203896 -0.097497344 -1.1365321 -0.13125321 -0.7660198 0.16009077 -7.3569584 1.2378554 -0.9429858 -0.59257346 -2.099531 -3.711197 2.8356216 1.2557374 -0.7481241 -1.5877354 -2.7617729 4.162479 1.0553534 -1.0603017 1.200363 2.2179883 1.0252569 0.27287674 0.44936526 3.511392 -0.560507 3.8349266 -1.8013563 -0.7311976 2.2954402 -3.2745948 2.7416291 1.6847799 1.3930852 3.2289815 -0.67294437 2.3732584 -1.1193967 -0.45532987 1.4959114 -0.5180086 -0.9465605 7.894075 -4.733521 -0.66177964 -4.686611 -0.4063427 -1.6422415 0.73401725 0.8824638 1.4866362 -3.6482487 3.7090697 3.9585457 -2.23394 -1.41754 -1.2432373 2.8946505 -3.5604203 5.337016 -0.28333986 1.1763647 7.3342857 5.997364 -3.3697486 -3.095482 4.877084 0.82128 -4.252483 0.19036217 -1.5028617 4.50324 1.0295951 -1.2835643 -0.737804 3.2230673 1.955656 2.0071485 -1.3180903 -0.92747205 3.6516676 -2.9789948 1.4486485 0.55579674 0.07038202 -1.0935589 1.1955979 -1.6529691 -3.3101583 3.238809 0.57703257 3.857297 -2.8992934 -2.7777274 -3.1289048 -5.841046 0.83422315 5.653807 -1.2952244 2.6922197 4.7460117 -4.6646414 -0.50432825 -0.40391284 -0.45184517 0.60441583 0.41807348 1.14184 -0.779854 6.1101065 3.1173096 -3.81974 -2.1352358 2.2232077 0.1448999 1.6269076 2.639152 2.1941528 0.28247687 -1.5214683 0.0666376 0.77765554 -0.9173524 3.242744 2.5328698 -2.00723 0.14849576 -1.9146341 1.4356024 3.3052762 1.7016461 1.7077732 0.44882247 -1.1218307 -3.8366632 3.3162582 4.1296926 -1.3631164 -3.3412967 1.546253 1.0751073 0.64670163 2.660634 -1.9965577 3.9256258 5.4483824 0.4908057 4.40463 2.6509714 -4.0260754 1.9822019 0.4488506 -0.14008233 0.5007689 0.32796377 -1.9749403 1.3879858 -5.509698 0.13716081 0.77335924 1.1664681 0.74167037 0.12114866 -0.69304645 2.1439536 -4.8540854 -2.4686189 0.7736486 2.3395686 0.75078607 -1.5727316 -0.123108745 0.7507152 5.7249165 0.9381531 1.74854 -3.09696 -1.3264893 -1.2087407 2.351109 -2.917125 -2.4312072 3.0558076 4.306287 1.753819 4.392716 2.6252005 -1.7644767 0.26590294 2.9556775 -3.3759851 -0.065412894 -0.943175 1.8371899 -2.9822373 -2.5825052 -2.5224638 0.034751207 0.36192715 4.076547 3.3229082 5.732923 -0.54327637 -0.53868866 0.3123864 5.462754 0.3822818 1.9775167 -3.9941378 0.97573495 0.45091617 1.9896548 -1.1924702 0.3787653 -2.4037745 -3.2917132 -0.95395494 5.423941 0.62992233 1.9850912 0.9808397 0.65676737 -0.4984347 4.308353 -2.8188803 0.55701435 -0.84909546 0.52602917 -3.487952 0.5019444 3.1815639 4.8093376 -0.007963688	Ethylenebis(dithiocarbamate) is a member of the class of dithiocarbamate anions resulting from the deprotonation of both of the dithiocarbamic acid moieties of ethylenebis(dithiocarbamic acid). The major species at pH 7.3. It is a conjugate base of an ethylenebis(dithiocarbamic acid).
14213215	-1.8619089 3.3292415 -0.8655649 -2.3898003 0.33842802 -7.9059443 -8.028428 1.818019 -3.9283931 2.7736087 10.368843 -8.974287 2.7731752 10.708235 6.878267 -2.07587 3.5871587 1.317801 -10.34914 5.373983 -3.6689057 -3.247676 1.7147413 -6.549172 0.10683477 -0.6705066 -1.1180633 8.671916 -3.4591072 -3.268999 0.13927738 -1.6232771 3.312207 3.2489173 1.4814341 4.128729 1.9253747 1.688573 2.040496 -1.4361707 -0.37898782 1.7377758 -0.8296574 -6.703313 3.0029194 -3.7038271 8.032826 -5.137505 1.5569099 4.1351953 6.6193438 -0.4896217 2.065468 3.2229636 -2.0812478 0.6895407 -6.228314 -3.8671575 -2.4035573 -0.45661572 -3.7347891 -1.7104231 -3.0763578 2.266685 0.35093516 -0.43483758 0.6582938 0.7433848 -0.016850352 1.5204781 3.462588 -0.30650485 -1.1169416 1.1143975 -2.6008618 -2.9959714 -8.565628 11.040352 7.8273325 7.793771 1.671857 -3.1236172 0.84205395 0.8512646 0.624863 -1.2216502 -1.9514209 -3.9539158 10.085513 -4.106016 -1.5104659 -6.5813613 0.5078304 -0.6826259 1.5477101 -0.36823484 1.0285461 0.12406845 -4.8725324 0.794838 -0.87738764 -6.986518 -5.455686 -1.9371799 3.380095 3.326237 0.54250675 -6.1059294 3.1029425 0.063110076 -3.4446826 -2.050488 -4.390224 -2.2649844 6.638165 -2.9634542 0.78935504 0.39259177 2.0588405 6.47788 4.261833 -0.6872334 -1.959479 -2.183834 8.518231 -8.2549715 4.8800793 6.089035 -3.7047405 1.6899042 2.934482 0.3607635 -7.5354934 0.117072344 7.928103 4.3223476 -2.281533 -4.916354 1.9298576 7.332512 -2.579466 -0.6659841 -1.1214925 4.1721325 9.719525 -7.591803 -1.6177818 1.0815914 -5.951716 0.33028334 7.413527 -4.1045904 -12.378874 3.7801101 -2.4123673 1.1136587 2.3763356 0.631648 1.3357992 -8.287362 -2.109728 0.4608679 -1.003969 -2.8688323 10.648547 -1.6911833 8.246555 5.947252 -2.4620314 -3.6107144 0.47043863 2.9355843 4.8187513 -0.82507426 1.9480447 -1.3651608 5.2659273 0.1537484 -4.219486 2.1108649 5.568534 -1.2639883 -8.168332 -4.0778227 3.5479639 -0.87107223 -8.161905 2.1741936 -0.99329394 1.0723935 5.4149966 -1.4333057 0.651363 -0.39623284 -4.609808 -1.0646133 5.3891153 -2.178911 -0.21978535 -0.5712133 3.1293745 -6.9742956 1.8286754 2.7303572 -0.3593434 -0.23655847 -0.95462596 -3.609668 5.6228185 1.5696987 -2.274789 6.316279 2.6441433 -0.84873414 4.820507 1.7163408 0.30112773 3.39253 -1.4457784 -3.2187207 2.6845844 -7.3307753 -7.095124 -3.3494623 -6.00921 0.93055654 6.6323204 -3.2314553 1.8271871 -3.6068068 3.762145 10.848808 3.669872 -3.8294444 -3.027791 -1.2184237 -3.2149146 1.2745891 -0.47837135 -2.820817 -0.115551814 -5.440044 -3.7449362 -0.7915731 0.24990135 -1.2130075 2.8786888 -0.2543168 -5.062646 2.2913377 0.51839453 6.4266763 4.79917 -0.5391812 -3.5115738 -1.0396062 3.3482275 -3.0160403 -0.31933007 -7.98796 -0.076085076 -4.7633986 -6.187748 3.5561006 -7.5340934 0.3447462 -0.8003883 0.6295623 1.112923 5.3011875 2.1326032 -4.318966 0.3651976 8.761908 7.9639187 -2.763703 4.431016 7.322567 2.3716886 -0.9813025 -9.308625 -5.0298185 -5.2864757 8.680341 4.8484144 -2.2683368 3.9164379 -0.44121492 6.3262224 2.2236273 0.5883399 2.0082874 5.144806 -2.2050614 3.0210028 -3.0787382 1.0607142 -0.9224777 1.226609 4.74452	Rataniaphenol III is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-methoxy-4-hydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a NF-kappaB inhibitor, a cyclooxygenase 2 inhibitor and a plant metabolite. It is a member of benzofurans, a member of phenols and a monomethoxybenzene.
129626662	3.2078722 6.2569184 3.0665576 -5.043702 -1.7757827 -6.6237307 -3.8537881 2.903511 -5.515478 7.622709 8.790905 -5.7663507 1.6201525 0.9040155 1.3167037 -5.0531545 3.494923 4.569166 -11.197566 2.6720266 -2.662484 -4.037354 -3.5349736 -9.775536 -5.022623 7.171991 2.2854233 11.3963 -3.2252614 -6.3082333 -0.50025827 -6.091502 -1.8648226 5.2636776 13.160717 4.9725137 -1.9390662 10.764767 -1.3881717 4.953991 -0.8554406 -7.601893 -0.3722003 -0.77983516 -7.959587 2.8430994 -0.5452371 2.641018 -2.5494108 6.217813 7.555424 2.9153347 7.9109874 5.404605 4.7564087 -5.6003656 -1.0073159 0.32718378 -0.12693825 -3.4143765 0.31573424 -8.261771 -1.4948583 10.31906 2.192254 -0.15993704 2.2498927 -0.013869919 4.649704 -9.355642 2.9282408 -0.8410292 -4.586909 2.1522748 -1.5909374 1.4836988 -4.1881733 8.478629 1.8332281 1.2801605 -4.735526 -1.598867 1.6118187 7.1346908 2.049596 0.046454072 0.7131341 1.7641828 8.154536 -7.4780345 1.4361106 4.6205907 7.0310216 -2.2989914 -2.8851295 -2.0005305 0.57492006 1.0791802 2.1922085 2.4183154 4.311556 1.444437 -6.654195 -1.0544394 -5.9936852 5.4870853 0.70043117 0.07167657 4.9977403 6.759117 -5.031864 2.7994683 -9.006827 -4.046128 1.7585591 -0.03718766 -5.3074207 4.721775 6.868071 9.922509 13.5446 1.5461051 -0.6732324 -0.030430973 7.3939643 -18.447107 9.525795 11.637739 -5.2417707 9.2363405 9.462491 -7.0380816 -4.89559 4.117973 9.557192 -2.1355283 5.0740576 0.41253942 12.839814 4.724327 -3.9836626 0.31499404 3.2397823 6.280714 10.759248 -13.034192 -4.0489717 11.282203 -8.895713 -0.25314113 1.6460792 -0.7979222 -10.265776 0.97991604 -2.8055875 3.2776961 3.9855475 8.343004 14.847689 -3.2372334 -13.253638 4.4307885 -3.0019295 -6.183026 8.104746 -0.66307545 5.97883 10.184191 -5.065719 5.8371434 1.8035595 6.5322247 0.7410351 1.7302567 -1.3508668 0.8065449 11.532747 4.4626546 -6.064402 -5.3306675 -0.167828 2.6705127 -5.3974123 0.5523215 6.051404 1.7541622 -1.9105655 -1.7601858 4.1434956 5.961817 2.9476075 10.467975 -0.7166487 0.7032175 0.23857263 6.3656845 4.3921227 4.4412904 5.043841 2.4260046 -2.6546104 0.4029544 3.894123 3.9968052 4.392623 -5.941124 0.47592014 -3.6447043 0.9713566 -0.8507395 -2.7458189 1.0733969 4.0085306 -10.062303 2.2317915 -2.8233974 -1.1572602 -5.10605 6.358717 -4.5392504 -3.2586508 6.893479 -5.638486 5.4117746 -14.971149 1.8182713 -7.6038337 -0.78669024 -4.2365346 4.9036303 3.4605935 0.9582112 -1.8022048 -3.3780742 1.5872871 -0.14043456 11.827841 -2.7083755 -7.791288 -4.6884494 -1.4986473 -2.9305727 -0.017041385 -3.1654932 2.4514306 4.0524826 -0.820455 -0.90088576 -4.2822247 9.209844 9.399034 1.3675711 -1.9461764 2.9334867 4.7470317 -2.6855214 8.857006 -6.471081 -9.167789 -5.190954 2.244799 -6.3914866 -1.5853895 -2.964891 2.631655 1.0296285 6.085695 -3.564779 8.717358 -3.0607018 -5.9980545 -0.7731313 2.330285 2.3726172 2.050957 13.349279 0.06470397 -1.5947698 5.810084 -4.3366003 -6.106156 3.7926643 -2.9576185 -1.1364207 7.8470607 3.626142 -0.5578523 -4.09953 8.716662 7.070455 5.5999384 0.9719128 6.7174597 -0.49647892 4.387327 -4.068239 3.337754 0.76810086 3.1569476 3.3586063	11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 20-hydroxy-11,12-epoxy-(5Z,8Z,14Z)-eicosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a hydroxy fatty acid anion, an icosanoid anion and a polyunsaturated fatty acid anion. It derives from an 11,12-EET(1-). It is a conjugate base of an 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoic acid.
70680298	5.343419 12.140247 0.78938544 -0.38705325 2.323966 -12.948597 -2.6025884 9.635173 8.568083 5.0984855 6.8474894 -7.536377 -2.8604338 10.576347 3.39966 -2.8327975 2.9373503 0.42224312 -17.351944 6.897056 -10.036296 -8.328748 -11.161069 -4.0386553 -9.209974 0.06491131 -2.207798 8.362524 -1.700623 -7.095245 -0.76447093 0.33528683 3.6059406 6.186264 11.975677 2.2860768 1.9530296 6.8702517 -0.58362365 -3.382184 -6.5879683 2.7425377 -1.1198853 -4.6582713 -6.006134 1.9160074 4.869585 -0.45079675 0.08356343 0.8790891 10.559824 -5.2207413 5.980119 5.0999684 6.7009215 -4.8472486 -1.946234 -4.3838573 -8.402485 -5.2600756 2.0561173 -1.963403 2.261315 5.643968 -2.2612908 -0.21350133 1.4959185 2.8025198 3.2305353 -0.6569406 0.6375536 2.761843 -9.345266 1.1800094 -0.7113658 0.10966995 -10.437444 7.242625 4.6609726 3.7427685 -1.9559402 -7.827889 1.1785276 2.2571707 -3.3690162 -0.6341983 9.503701 2.6715732 6.6803894 -6.21712 -2.289085 -1.550942 2.219694 -1.9208971 -6.277793 2.2852507 8.174366 -2.7091248 2.6426513 -1.88166 4.0366206 1.6449296 -9.128556 -1.2425346 2.7505474 -1.5072124 3.49988 -3.2889106 2.9527657 8.384361 -8.646333 -2.2561655 -1.1291764 -2.2540092 13.903636 -1.581967 -0.1527861 -2.0675561 10.726051 5.2727194 10.583375 -2.050603 -18.65741 -0.45962858 7.9479327 -10.60669 15.643587 7.1760244 -1.0552344 8.994078 4.2211695 2.4300833 -12.145521 9.493735 16.16114 2.0305119 8.849587 -1.7275093 10.154714 10.907009 2.3560376 -3.2443235 0.85680866 7.863932 13.440165 -4.3871837 -1.987995 15.304309 -10.9627905 1.3830526 8.953762 3.4599202 -16.888018 -3.414622 -1.0591834 2.080705 11.801868 9.166565 8.222547 -5.1509037 -4.7920327 1.0629513 -13.569753 -3.3045158 2.461348 -9.645726 15.885826 4.1049 -8.347464 -2.3312125 4.207291 2.8563385 8.27529 -6.6353626 0.59983474 -2.9374366 8.498641 2.422227 8.287111 3.2043498 -2.5062892 0.31878135 -2.3667858 -3.6087904 5.685528 -3.8096015 0.5493881 -2.2567713 1.5092852 -3.641877 9.342668 5.563425 0.40218815 -0.6768593 -6.671118 3.0002613 0.73471236 -5.333455 -4.7904773 -0.9835163 -1.9873302 -5.7822623 7.250039 8.7238245 5.858768 5.3146067 1.0309653 -4.26862 7.894077 7.9121747 1.4443349 3.0585546 -1.5276042 5.9878016 -1.0247874 4.581559 3.5076284 5.4519577 3.5424268 -1.9322867 -2.312339 -12.467731 -4.3774595 2.503691 -6.0609565 -8.475887 -0.7594074 -5.968148 2.1816847 -5.337349 -1.4526109 6.4568 1.0835919 0.62973934 -1.4351987 -0.25527847 8.874937 -3.3495455 -0.3026979 -3.3791347 2.6754348 -6.1926928 -3.6615078 -2.4078133 6.991041 -0.4872203 2.218011 -1.1760396 1.1235589 -1.9924879 5.6001883 2.5195649 3.686037 0.4751392 0.18832213 6.5016246 -0.16364786 -12.593192 -2.7417874 -2.286927 -2.4141757 -2.4419 -1.064264 1.4518754 0.095813066 -2.949872 -0.5531869 1.1252207 1.7653694 -0.16487029 2.0658126 4.846369 5.943387 -2.8163702 13.340049 2.9815493 4.5438743 -7.961568 -0.28025484 2.3125846 3.4603727 -7.4209433 -4.917625 0.25474447 3.6478934 -9.711742 -1.2092191 -5.0846643 2.3983505 -3.656563 4.074258 -1.189533 8.706353 -5.1265836 2.1036365 -6.060443 -3.8498933 3.781388 1.9363413 3.7070143	8-oxo-dADP(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 8-oxo-dADP. It is a conjugate base of an 8-oxo-dADP.
67128951	-3.617778 4.496373 0.3920639 -3.0014155 0.71575886 -17.317942 -3.2858796 2.8461769 7.152596 1.8088684 8.128984 -12.125174 -4.627743 16.647243 11.265443 0.01833171 9.770524 -4.0874314 -23.837633 10.228762 -6.2028556 -14.435729 -3.596117 -8.029383 -0.72253084 0.2148366 0.2945456 10.510424 -2.335702 -3.627066 0.2007764 -1.0932314 6.755497 7.6188216 8.64248 3.9781408 -2.146642 6.13669 3.2158213 -2.9994965 -5.9246197 1.8264234 -3.2227283 -7.9738874 3.2094862 -0.6596036 8.423005 -1.3947146 3.7346814 18.512438 8.352752 -1.0295426 6.388375 5.0635185 4.045748 4.147639 -9.805438 0.0055435114 -3.9305594 -2.9555557 -2.4809093 -6.9537406 -1.6118927 2.9568725 -2.8908653 -2.5278256 3.1398134 4.811211 -3.2401135 2.7611303 5.73315 -1.0111418 -3.9912524 2.8235056 -3.1396074 -9.074417 -13.714358 17.563107 8.675151 8.529522 -1.8848403 -8.549839 -2.6878846 0.7488066 3.8191977 -1.2017417 2.7574573 -1.5834637 14.154226 -6.5559764 -1.6288906 -8.198454 -1.4276725 0.21618295 2.6105857 -1.0466467 5.6698575 2.3862085 -5.6551366 -0.37288404 4.736793 -9.642625 -14.459685 -1.9644219 10.390955 3.5607598 -0.9390407 -2.2593265 3.9797604 -2.3486981 -8.697789 1.9294932 0.33962074 -0.66196597 14.282332 -9.264845 -2.3150449 -1.670298 7.9157786 12.521073 10.016803 2.1884072 -11.68982 -5.2657924 10.706347 -14.321275 11.048523 8.675888 -12.772262 5.1769853 1.5996226 3.2368462 -13.128095 5.25525 21.746899 9.181447 0.60541743 -6.2844763 11.054514 14.699412 -8.031015 -3.0638885 -0.79694986 8.265868 20.409056 -9.752411 -5.1231585 6.3821373 -11.732697 1.1070915 13.632781 -1.4770364 -20.337387 4.5188437 -5.9267187 7.1601467 15.004609 5.624003 6.688854 -10.58129 -10.065007 1.7091475 -4.408662 -4.8878493 13.512604 -4.6720057 24.253315 7.4397736 -4.732855 -5.386169 2.8781579 7.722181 10.824549 -5.0091977 -0.042400554 0.701881 9.313868 5.4492025 -4.863345 4.781569 -1.2930925 -2.4157565 -15.115492 -4.293352 4.770111 -5.2020483 -3.834827 0.5809809 0.44891053 1.6922638 8.608473 1.8030678 2.0499792 4.687698 -8.528369 3.0885105 4.909279 -2.3196764 -2.2232692 -2.7353249 2.659579 -9.375388 5.50177 8.257182 -0.3201954 -2.254033 -3.5167134 -2.1673698 4.056285 5.057467 -1.6655239 5.7035785 -4.2192154 -2.2646637 2.0007887 3.839227 -1.9838405 5.563247 0.38189954 -7.6667666 0.33046222 -9.134349 -5.1425595 2.1600528 -7.300432 -6.95247 4.652584 -2.5133963 4.6383643 -5.3940673 5.220568 9.920876 4.467098 -0.76735836 -7.041794 -0.758718 2.504244 1.1255456 -5.951927 -6.228736 -0.7182495 -8.289958 -6.6932526 -0.49136615 7.6284204 -0.24290839 3.804006 -3.6870883 -2.8431897 1.1783386 2.3969326 8.299447 0.4079556 3.612122 -0.65609384 2.4457853 2.708449 -13.849979 -0.61798936 -4.986658 -3.209827 -9.189105 -4.0119915 5.340314 -7.985993 -1.4335392 3.545709 2.2147982 4.769582 5.361126 6.0046015 -2.6258726 -0.95771354 13.637484 16.063583 5.6703224 5.247339 2.3911157 5.814473 0.4994916 -9.141761 -8.583465 -4.979041 5.604693 11.243297 -10.511437 0.6598265 -1.752626 13.788749 4.9025574 1.7041909 -1.6501796 14.717347 -1.910269 4.3230834 -10.860386 2.9283984 -5.163868 6.5288067 4.7832184	Myricetin 4'-O-alpha-D-glucopyranoside is a myricetin O-glucoside that is myricetin with a alpha-D-glucosyl residue attached at position 4'. It has a role as a metabolite. It is an alpha-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from an alpha-D-glucose.
10953	2.2691371 1.754271 -1.3667903 -0.028238684 -1.1036767 0.57363987 -2.2161944 0.51547617 -0.9086952 0.9406831 1.9797986 -1.3765284 -0.89329696 3.1107848 -0.8078831 0.27658334 3.0749562 1.0237441 -0.86027807 1.5813057 -1.2256905 -0.9514208 -3.3977878 0.15891252 -1.5054187 -0.06673756 -0.48269618 3.465344 0.7575489 -0.41530278 1.7074202 -0.4414901 0.6525686 1.844628 3.195097 -0.33505368 0.3799497 0.3617658 -0.71337104 -1.1185087 -2.2973926 0.40144402 3.2576919 -0.16205508 -0.055621147 -1.0210195 1.5324764 -1.5177555 -1.3759663 0.45577705 1.9757922 -0.09066294 0.38884792 0.35558373 -0.76880443 1.9960718 -0.20480402 0.8776588 -1.0025148 0.36075896 1.7141776 -1.5361879 -1.3443596 1.9079865 0.5996351 0.6019552 0.92206675 1.8460034 1.0234277 -0.9193775 -0.4746145 -0.32454592 1.0180588 -1.1327938 1.5669248 -0.9850817 -0.24279138 5.2000685 1.8704194 1.25928 -1.9805965 -1.7507219 0.56866693 2.6251907 1.4079083 -2.0004702 0.4048322 -2.1089194 5.192112 -2.5539255 0.13315491 -0.96425486 -1.515632 0.22379105 -2.527541 2.2345855 -1.3107806 -0.41446173 -0.79450566 0.15935425 0.1074346 -3.5981722 -2.585992 -1.3168447 2.353493 1.0364599 -1.5876492 -1.2629678 -0.50138605 1.399374 -1.3169434 -0.03441491 0.78855914 0.37852547 3.0390954 -1.6070642 -0.7098944 -0.70738435 2.2888827 2.1052012 -0.1805621 0.92751926 -1.5710124 -0.7976036 2.2208092 -2.85126 2.7218401 1.1059543 0.19313513 2.3201256 0.37411478 1.4731492 -3.5459588 1.9537566 3.7443333 1.0251592 2.36362 0.8220069 1.0616874 2.3289318 0.85164976 -0.39614314 0.39389598 2.4843423 -0.36830276 0.12418165 -1.716714 2.5504737 -0.6170593 -0.54262304 -1.035425 0.08374116 -1.62499 0.23381692 -0.29675126 -1.0569605 1.4128382 -0.23785038 0.9539367 -1.5466297 -1.1747568 0.02108699 -2.9208257 -1.6915156 -1.2688187 -1.6061699 2.5104902 1.7658938 -0.22394145 -1.5072925 -1.4301612 0.47198835 1.2678846 -0.5309113 -1.5372268 -0.28261024 -1.2351202 1.2867885 -0.86404926 1.4096237 0.30081096 0.4179284 -2.4706464 0.7217785 1.0782039 0.13713053 0.8538347 0.20480913 -0.4214054 0.55071765 1.920372 1.1043175 2.0493908 -0.44129837 -1.4638461 0.5321913 1.5423174 -0.44590753 -0.07071927 0.83162105 0.95620584 -0.1972125 0.8182777 2.578291 1.2531048 1.5251215 0.72669303 -0.33798686 -0.5585811 2.0404136 1.2248617 -0.98713315 0.08171134 -0.57040393 1.7192727 0.08507161 0.43304077 -3.078526 -1.9332044 0.9704068 2.057019 -1.7736218 -1.3250002 -1.6161782 -0.11806375 -1.613906 0.009990372 -0.84519476 -0.9327712 -0.53429294 -1.4295963 -1.4725292 2.0990293 0.8549901 0.29138967 1.2258945 -0.1455422 0.9051271 -0.045744948 -1.7066643 -1.1120572 -3.2254558 -3.51188 0.78040296 -1.2887042 -0.6647443 1.9970835 0.83634365 -2.008889 -0.9957784 2.1910806 1.3099294 1.8685871 0.6328409 -0.98782706 1.3558748 1.8258054 -1.783131 -0.70638585 -2.1204708 -2.418842 0.31334972 -1.2518164 1.3294644 -2.6927664 -1.6309788 -1.1278671 -0.77106124 2.0326805 2.5231905 -0.058630615 -0.26091883 -0.034062088 1.5076498 2.395085 -1.815396 -0.8927768 -0.8440785 -2.4468544 -2.0253053 -3.8043976 -1.7661681 -1.5645745 1.730129 0.8660641 -2.5606213 -1.6624162 -1.8502977 1.891056 0.8395875 0.3377468 -0.092401385 1.9689399 0.3896179 -0.03780061 -3.295286 0.47902474 -1.5736351 -1.8228381 2.6089017	5-valerolactone is the simplest member of the class of delta-lactone that is tetrahydro-2H-pyran substituted by an oxo group at position 2. It derives from a hydride of an oxane.
52924864	6.1374846 11.75716 3.9687328 -12.521502 6.4248543 -11.882257 -5.482171 13.25079 -7.99784 6.5908284 11.425816 -15.458193 1.9257047 -6.7658844 -4.67885 -7.633343 -1.8017694 11.7191515 -19.992264 -0.068283655 -11.585807 -7.142906 -0.8261146 -24.69571 -6.207257 13.924301 -0.73707527 16.880539 -12.521309 -11.090476 2.1224232 -8.905468 -2.2855587 11.653345 14.274432 10.132814 -10.071502 28.612211 -4.060528 12.388646 -6.467082 -15.344688 -2.9236398 -7.4159217 -21.747774 -1.2055945 -4.479019 7.404311 -1.2060211 12.637779 15.344566 6.5301666 10.88338 11.059774 10.939681 -15.352379 3.833177 -4.2232537 -1.518412 -7.9690194 -4.706379 -20.656393 4.968744 25.603653 10.56809 1.7686276 -0.5265844 -3.4589918 9.366987 -1.0580719 -0.8760132 -1.3615124 -12.018242 13.40315 -4.6636972 1.3804557 -5.0254607 13.122623 2.923556 4.887335 -13.9005575 -4.421171 -0.28991294 12.756482 3.7427423 -0.39038473 9.46761 8.790242 25.63243 -12.710079 4.164314 12.645365 10.946063 -1.9478319 -0.9598905 -2.520503 7.1297207 -3.3037684 13.681719 15.222406 12.766551 11.195469 -10.056889 -1.6131978 -18.81421 8.24645 5.8986235 0.34933782 6.9876094 20.763914 -9.897965 9.62682 -16.572466 -1.9381126 4.9334736 -0.6102338 -3.7015798 5.844868 12.40465 16.970572 23.118586 7.295953 -18.275343 -1.4955401 8.049282 -29.996698 17.531424 22.028112 4.3861775 15.095608 23.462862 -13.158278 -9.042117 12.032786 16.860998 -4.052226 10.070798 7.6554627 27.956444 1.6542743 -13.1419 1.6746165 -0.9682022 9.823536 24.158596 -30.451052 -10.077448 25.923384 -18.794249 4.504029 9.766916 2.1321826 -13.711251 4.6184974 -12.201005 9.885669 15.594366 23.83279 30.968874 -2.8675349 -21.264814 2.991398 -15.59483 -14.605727 15.430432 0.2821447 16.045794 18.524837 -11.7568445 14.4630165 11.322536 18.263803 -1.7972735 0.70800704 -5.5853124 -3.6338491 29.959562 10.773534 -23.524572 -25.874222 2.4463444 2.4480107 -9.708513 1.8718686 15.512327 10.056572 -2.0593865 1.3075247 10.625998 16.331202 6.226542 26.904242 -4.292262 -1.6796932 -2.7199078 2.5752726 2.518954 13.972611 7.919783 2.9708078 -17.70151 -3.8780713 8.781991 9.661313 5.1035185 -13.263955 1.3737277 1.732373 -0.114041686 4.7961335 -9.2707615 -3.0941846 9.54328 -17.742325 -0.96812147 0.3344919 -14.278429 -2.353764 20.284285 -5.5139728 -7.8085775 10.199679 -11.271863 10.625838 -36.64998 2.3172429 -11.360702 1.1359506 -12.652288 13.404764 1.1698055 6.501285 -12.90642 -10.322411 1.3575734 3.015894 25.952383 0.44861794 -9.128819 2.2494574 -0.42674258 -4.675569 7.413429 -5.6167765 8.604882 4.6816916 5.293905 -5.4735384 -5.977571 14.265513 11.909309 -2.312611 -2.0000582 1.7781126 3.0182416 -4.2325797 10.480751 -19.10993 -12.598702 -7.7152505 3.9822385 -11.760425 0.0008261632 -10.005282 15.349068 -2.5177288 0.9755524 -12.407509 14.313903 -7.6471095 -10.882358 -5.491831 6.0174813 1.8359112 5.336721 24.424667 -9.517404 -14.343876 13.824802 -6.379309 -7.2085547 -5.7176676 -8.283105 -6.0289745 17.928854 5.4503136 5.1293473 -4.0772004 12.064733 8.2545185 17.678143 3.433336 13.248355 -1.6249334 9.318347 -15.754984 8.684122 -0.30768895 8.450187 12.559815	1-docosanoyl-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as docosanoyl and tetradecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 36:0. It derives from a docosanoic acid and a tetradecanoic acid.
6097028	0.23589136 0.14414354 -0.02722542 0.12782885 -0.40815303 -3.622161 -0.6771604 1.6986705 0.56051785 2.179717 3.8887644 -2.2871046 -1.3041553 0.639269 1.7936568 -3.0609243 -1.6056455 -0.6021463 -3.249283 1.2624652 -3.901177 -1.6655825 -0.69652086 -0.44052953 -0.26284054 -0.88362885 -0.03791997 0.027610362 -3.2391198 -0.49765444 -2.3204653 -1.510878 -0.5371913 1.8451854 0.14050186 1.4332998 -1.4484588 1.1549274 -1.0759746 0.5321626 -0.76798666 -1.0161834 0.5712824 1.55174 -1.0473101 1.7223208 3.0519402 -1.6764324 -3.4349418 0.74150133 2.2810793 0.61635375 2.9344242 2.4012666 -0.18140537 1.9405094 -1.805495 0.11723443 -1.8064594 -0.8674159 2.7374086 -0.38026184 -0.72461224 -2.015587 -1.9006528 0.53047615 1.6273144 1.7363453 0.062461495 -0.17231435 1.4410264 -1.7202783 -0.9045129 -0.9772302 -1.5003346 -2.5179546 -1.9457834 0.9721269 3.1125293 2.5193243 1.1652149 -2.1932166 -2.451501 0.3921724 -0.37354738 -0.82145774 -1.814614 2.7877588 1.4871078 1.6492246 0.24262637 0.27107137 -2.7255976 0.99518394 -1.2974398 1.5416758 4.6340203 -1.192955 -0.99915826 1.3798807 -1.9129012 0.53607744 -2.5570354 1.2718889 -0.2765659 -1.0132016 -0.9721587 -1.5017216 1.4943413 -0.036984466 -5.2161856 0.49793488 1.4280852 -0.6179193 1.5437648 2.011545 0.15619177 -1.6037188 -0.9681071 3.1014597 3.592602 -1.3013968 -2.9023044 -3.1524642 0.79986405 -0.12938678 2.3695283 -0.7321123 1.0500032 1.3574022 0.78433543 -1.0922323 0.4657557 0.67233706 -0.11869672 -0.25662416 4.377182 -1.5284613 1.223156 1.0625663 -1.8801236 -0.17117803 -0.12223095 -0.27161777 3.6614535 0.7805865 -1.2832758 2.3849502 1.7425878 -0.9533187 1.5228821 -1.9640139 0.14360619 -2.8390992 0.7190774 0.6596265 1.5816269 -1.0486754 -0.045590453 1.6142769 0.03311098 0.5348668 -2.5222058 2.0062344 1.085461 -2.2789853 1.3164266 -0.16398743 -2.6317475 -0.51047796 2.8505292 1.3021382 1.2988436 -0.07227701 0.20455363 0.90855384 3.0398226 3.6508555 1.3281376 -0.644979 -0.26329422 3.3960483 -1.3626815 -0.8121438 -0.40066236 0.5896866 -0.328424 1.6259208 1.7309698 0.46927017 1.9681306 3.8545525 1.5971351 1.7945559 -2.5881872 -1.2144966 2.7120852 0.14284524 -1.3246992 -0.5724847 -2.5155544 -4.2154217 3.6484354 4.011218 0.35920092 1.1172811 0.3215419 0.7137499 2.1072874 3.2410939 -2.5251226 0.33642113 -1.353198 1.1360798 1.0205 -1.346163 0.18423222 -1.1793938 -1.2173893 -0.35374093 -1.2144322 -1.030571 -1.9048722 1.1171693 -0.04828476 -3.280247 1.2821906 0.528092 1.38617 -0.2329481 0.49586213 3.245723 -0.033989977 1.9761894 0.46456572 -0.487319 1.219554 -0.49177873 -0.22221325 -0.8372689 1.1028767 -1.615254 -1.0994579 0.24337998 -0.114814684 0.92245626 3.1843984 0.10578433 -0.60765904 -0.104927465 -0.18332142 1.7849644 1.0768778 0.11515558 -2.2918684 -0.3400666 -0.14180276 -1.4125711 1.3416754 -0.39299056 1.6622791 -0.97525525 1.4656476 1.1641423 -0.10932888 -1.7122663 -0.01985982 2.0746882 0.8460338 2.1379304 1.8181932 -0.2921303 1.4240375 4.247535 3.0006008 -0.04590875 2.813356 -1.177011 1.2527573 -1.0615319 -0.85402274 -1.465586 -2.6957922 1.2654814 5.095587 -3.020865 1.8987837 -0.4455068 2.3343668 1.2649496 5.1769676 -1.2763066 2.1347706 -1.3491185 -0.12995923 -1.2360327 -1.7809126 1.0026002 3.6594005 0.23144819	Ammonium sulfate is an inorganic sulfate salt obtained by reaction of sulfuric acid with two equivalents of ammonia. A high-melting (decomposes above 280℃) white solid which is very soluble in water (70.6 g/100 g water at 0℃; 103.8 g/100 g water at 100℃), it is widely used as a fertilizer for alkaline soils. It has a role as a fertilizer. It is an ammonium salt and an inorganic sulfate salt.
49852303	-0.10046333 13.096126 3.3774676 -1.189251 1.1055102 -24.87088 1.9392793 7.338995 13.391609 3.8260064 6.9071827 -8.759745 -6.794334 10.716852 1.978962 -5.817721 2.9137335 -4.978313 -26.86194 13.801293 -14.0869875 -17.189348 -14.788212 -7.836938 -11.827438 1.0347799 1.5122362 10.877202 -2.2744575 -11.085109 -0.19759111 -4.742776 3.3767812 10.328765 19.157637 3.4317102 -0.032822102 10.9415045 -0.23841108 0.9992975 -10.130193 5.96485 -2.5664427 -4.6942034 -9.267823 0.09409643 3.6592984 4.4673934 -1.8252625 12.418232 17.560701 -3.8041666 10.1650915 5.8407683 16.393824 -5.0170417 -2.624345 1.6128889 -9.44658 -4.105669 4.004126 -5.9828653 4.5181494 7.339025 -7.235215 3.7442074 6.976947 4.295431 5.0772114 -6.560459 2.9084308 7.744244 -15.56663 4.2930446 -3.4358027 -4.0320954 -20.553814 10.707867 1.7306815 6.2134857 -8.924717 -11.704137 -4.0549126 2.5568805 1.6275423 -4.055478 11.749284 8.378672 11.090771 -5.03018 -3.6995966 -1.4625087 1.8878872 4.920075 -8.228637 -0.4152561 12.65329 -0.40601638 1.1239636 -2.341594 9.168092 2.820115 -16.099497 -2.5245056 4.768573 -0.9106262 0.96428156 -3.590846 2.236755 12.131604 -11.497133 -2.595868 -2.4982047 -0.84037846 17.579565 -4.8331304 -1.6760669 0.85628796 13.016447 9.132941 14.134155 -0.29299092 -19.485327 -3.9478455 10.014983 -21.90634 24.033491 14.245966 -5.666018 13.5232525 6.1517577 4.3568497 -18.212856 18.107426 25.463135 4.303339 9.804988 -1.5804685 20.896748 16.117126 -2.6068616 -3.5481486 2.4618688 9.181559 27.980406 -11.215433 -3.8052576 22.725742 -14.190946 0.73631215 11.767816 4.4483395 -20.89762 0.3689212 1.6564316 5.27406 19.901178 12.872841 19.162941 -7.341933 -16.710272 2.1297944 -17.262619 -5.4920483 6.617811 -10.753607 30.367857 9.29645 -16.916662 -0.9326738 9.000206 12.216045 10.713833 -4.97006 -2.096365 -5.1710176 19.670748 12.248524 2.5523813 -1.497148 -5.537725 2.6026459 -10.609342 -0.5286072 4.23385 -4.855064 -0.37287664 -4.6111636 3.5615752 -2.8484242 12.547156 9.00479 4.977728 1.9025016 -4.813998 6.185494 5.0078616 -1.5948985 -3.5476277 0.5134716 -6.780909 -6.4731846 7.8573728 16.918995 7.8693404 4.2528415 1.737748 -2.1961648 5.9684396 11.151442 2.6693738 -3.822158 -7.4441504 1.5751028 -4.208161 8.083824 -3.10909 2.9358282 8.337681 -3.66889 -4.0897336 -6.810524 -6.401509 6.488698 -8.885036 -11.123287 -8.139922 -0.44086224 1.3610638 1.2689487 0.017206684 8.300777 0.06965435 0.6497526 -2.294909 -1.9494512 13.319778 -2.7119138 -10.654768 -5.3179884 2.510611 -3.2195575 -3.6734557 -6.217771 10.756501 -0.83086044 2.8484879 -4.7395267 -3.4032354 -2.2341015 8.281132 6.259135 -0.71501625 4.262738 2.3007777 10.384834 0.4399196 -16.9223 -5.1042104 2.618046 -3.7943878 -5.1847515 0.32060614 -1.3137168 2.620239 -4.4041905 4.2771826 4.789184 8.479627 -4.307691 2.2982426 2.396059 6.7621436 -0.19061589 19.635168 12.59056 2.3507762 -10.341957 3.461588 6.170427 0.8038003 -7.816392 -5.8045454 1.5244292 11.710485 -10.436728 -4.2403455 -7.3680744 10.195754 0.7466934 9.109324 -4.8581905 19.389135 -8.424989 4.2231774 -15.009681 -8.195696 -0.78690785 7.7338686 6.9070535	UDP-N-acetylmuramate(3-) is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetylmuramic acid; major species at pH 7.3. It is a conjugate base of an UDP-N-acetylmuramic acid.
92105	-1.297246 2.8095946 -1.5707604 -2.6889489 0.79340017 -4.0050244 -2.4221215 3.215387 -0.41848028 0.36259812 2.4555852 -5.7063117 -0.07152364 3.5921621 -0.28426057 -1.8040065 0.0954099 -0.111123875 -6.4978223 3.9124188 -4.1531034 -1.7039592 -4.224222 -2.5032735 -1.3040782 0.9011389 -0.67324203 1.6327854 -1.2683601 -4.375478 1.2655241 -0.20219888 1.8911505 1.6251371 1.875271 1.1895382 1.2919953 2.308057 0.8201855 1.1559092 -1.4180658 0.26119202 -0.95957386 -0.6071496 -4.256102 0.4902461 1.1790984 -0.13246825 0.03826216 1.0743124 2.337357 -0.07279611 0.552806 2.4045162 1.2491558 -0.9130899 0.15770799 -1.937036 -2.0927792 -2.269267 -0.9625905 -2.426461 3.1577883 2.726608 -3.0729377 1.7707335 0.5593938 0.5767696 -0.33620667 2.3331683 0.016726159 0.9280347 -3.0659564 -0.8335086 -2.023678 0.43031105 -2.2172148 1.2727416 1.792209 3.973015 -1.4656354 -1.0583866 1.1596193 3.2154214 0.26065597 -0.71178365 2.3858845 1.5643768 2.8008537 -2.0787077 -1.9123098 -1.04628 0.75254476 0.5441952 -1.0498286 1.5834455 -0.03595356 -0.01785801 -2.3670661 0.32300806 0.45794448 0.24958855 -2.4661245 -0.8035664 0.6101066 -1.441067 1.49883 -0.47228616 -1.1701335 2.6584706 -0.4096107 -2.0721445 -2.9408472 -1.009774 1.6722299 -1.392773 3.0134153 2.2941284 2.9212441 3.009954 1.3811172 -0.57578254 -3.7954385 0.96839 2.4112344 -2.4060233 5.199583 3.4260056 0.60743576 0.6360531 4.0518265 0.9648934 -3.9652781 3.2607276 4.9992 0.7318456 -0.14710933 -0.73885596 5.990451 2.0572093 0.33155116 0.26726174 1.2845167 2.5086558 5.8268595 -5.1311655 -1.9375249 4.039513 -4.128368 0.8504746 3.6089828 -1.3152903 -5.945907 0.8729632 -1.1978501 0.43318513 3.5369492 3.1932673 3.009491 -2.060696 -2.2251725 -0.3979828 -4.2578526 -2.3983397 0.8500887 -4.7253733 7.200376 2.2297206 -0.82743573 -0.32702732 -0.57007533 -0.2592178 4.1983967 -0.8553266 0.7841428 -1.9288359 4.6021876 1.552606 -2.3373222 -2.5621161 3.5358913 -1.2635686 -1.320512 -1.1523986 4.9285307 0.3358643 -2.6141937 1.0496454 0.32005152 0.55266756 5.642403 0.5941209 -0.032689393 -2.9457774 -1.3139455 0.37130138 -1.817732 -0.29193473 0.80955815 -0.90494716 -0.11018953 -2.466645 0.30916104 0.3305027 -0.047557496 1.1000519 2.636052 -1.7750666 3.4934533 1.7072217 1.7999003 1.841381 0.8643109 3.367134 1.1825804 2.7317693 -1.803809 1.7707256 0.5771491 -1.0205138 -0.17239302 -3.4120789 -3.2439122 0.4764486 -5.3505507 0.16286837 -0.75734705 -1.0259868 -1.504943 -0.004971415 -0.3749176 3.7850947 -1.6978157 -1.8260378 0.5025816 0.58668965 1.2691711 0.26620322 0.011841789 0.12375814 0.85747945 -2.1608636 -2.0910041 -0.10796139 0.9609407 -1.995943 0.245246 -0.97752273 -3.184051 -0.30564976 3.0502849 3.6194901 1.3860482 0.39917785 -2.3744082 1.0598135 2.2491002 -4.2445197 0.3613357 -1.6778389 -0.6305435 -2.114838 -1.6889426 0.7819629 -0.78454226 -0.15957561 1.4313095 1.1599678 1.1489826 0.18879977 -0.48710763 -0.0032496452 1.6964618 2.6421876 5.410501 -2.648655 0.8025365 -0.02289924 -2.6642091 -1.2622654 -2.285214 -1.5940895 -1.1463443 2.3461409 2.9541638 -2.5537739 0.83029145 -0.0143637955 1.2890506 -1.095296 3.8896182 -1.388289 3.2180147 -3.5096865 -1.086382 -3.4768152 -0.10164893 1.6372393 0.77426124 1.1358695	N(tele)-methyl-L-histidine is a L-histidine derivative in which the methyl group is at N(tele)-position. It has a role as a human metabolite. It is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid.
71297928	-12.330878 32.254665 19.028 -2.9042556 3.7139645 -89.54823 10.534313 -1.4245529 54.4061 19.836227 -1.6222818 -22.344624 -43.004723 28.218962 23.860088 -14.503376 23.68531 -39.62939 -106.85345 51.595474 -25.876839 -66.65201 -51.08687 -23.041851 -40.719555 9.821547 12.371999 27.909035 6.7179933 -26.838688 10.859304 -8.736666 13.7962675 39.627 76.10699 -0.09562662 -23.377764 46.961517 11.384322 0.28029817 -49.517757 18.692066 -9.099787 5.3224897 -13.718243 0.3417459 -4.6733484 32.935474 -5.096235 95.03278 32.794514 -14.532244 45.74906 8.070481 69.511086 0.048227236 -17.531862 44.027905 -17.67381 -10.791092 19.817398 -33.146374 4.2367473 24.901716 -27.962448 -0.5081669 20.33012 17.546041 -2.9669926 -34.0138 3.1274095 21.134361 -46.043854 20.245638 -0.13185474 -29.87849 -77.59612 50.981064 -4.4735126 10.883911 -42.37997 -32.60367 -24.671247 12.996772 25.823528 -10.275569 41.157883 13.187529 36.608982 -15.736662 -5.4020457 -0.63937527 -1.7772148 16.205902 -8.56135 -23.717617 39.156998 13.140235 0.18511401 -16.4288 44.060635 -3.0508149 -62.498856 -2.6296546 39.90051 19.01485 -5.388975 5.5498285 8.266178 23.45271 -32.935307 28.795624 17.6258 -9.141882 66.23218 -42.856056 -20.402367 23.622868 46.71617 36.997246 42.937366 16.017141 -52.558125 -16.230885 30.859844 -89.31863 73.63988 36.29879 -55.24093 36.726543 0.2086646 19.038889 -56.08347 75.88571 95.70852 21.007565 23.397606 -15.735027 70.41171 61.89501 -38.283585 -0.86079407 17.15846 20.695162 100.79357 -35.914375 -34.6607 74.35058 -57.346928 10.516945 40.127953 19.534086 -43.117397 17.868303 0.110664204 27.004917 83.051285 46.93627 90.13755 -18.831152 -83.99391 3.5258603 -40.5444 -2.492474 27.68228 -12.266356 126.65942 34.73064 -50.180435 0.027883366 35.82755 49.99603 38.175972 -11.758231 -14.851735 2.1294951 60.280758 57.80601 -14.406325 -9.997142 -48.35623 11.335537 -43.988632 1.4859009 5.5389185 -16.30473 13.808925 -37.218895 16.293438 -4.3677654 29.86333 23.902332 11.004895 30.976168 3.4839075 33.765137 7.846562 4.231609 9.757005 11.4478855 3.6207995 -7.667771 24.877663 61.569134 24.515532 -5.266938 -10.940503 2.9666061 -3.078145 37.138657 8.852692 -12.842672 -34.79169 -18.858362 -23.647306 38.41722 -10.874501 0.3627879 22.73981 -27.404808 -10.746087 -3.2298968 -3.3737566 43.30219 -18.971386 -43.239307 -44.262775 15.142961 20.553978 23.663046 -0.32903278 11.702408 12.26469 5.9621477 -10.091158 7.1972528 49.749043 -4.205638 -63.788574 -28.031574 -13.5858555 -5.672981 -0.7892017 -12.466819 37.906578 11.160184 7.2218347 -32.879936 -12.258321 -8.418085 15.359844 15.041027 -28.741005 24.621895 29.240746 37.928986 0.0007677227 -67.09139 -29.561172 16.4263 -31.744057 -30.669777 12.359135 -6.642852 9.989414 -20.072714 31.799944 26.485552 45.995857 -10.800256 5.030137 3.3488207 6.3503485 4.5607204 69.932655 63.89062 -7.5965466 -31.36164 34.007927 29.917383 2.538766 -13.145498 10.115155 1.4173046 45.424206 -41.082577 -26.292345 -17.71799 55.2027 14.923863 23.807072 -26.82898 78.63758 -6.7444553 21.734741 -67.528694 -12.168827 -16.958706 38.515495 17.716448	Alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino oligosaccharide that is an undecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with an unspecified configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It is an amino oligosaccharide and a glucosamine oligosaccharide.
71768129	2.38816 5.00308 2.5708797 -1.7286339 -2.2941914 -10.064579 -0.9071373 -0.36503547 4.279972 3.2381513 1.212087 -2.0378406 -3.8973324 2.2702975 1.4689472 -0.8373542 3.7438352 -2.7473748 -8.334714 7.06023 -4.275069 -5.908271 -6.818171 -4.3044925 -5.2674375 1.7819394 1.1175843 4.0481954 0.052840017 -1.8906711 0.24416229 -0.50513256 1.8750225 5.1405396 9.445177 -0.74891746 -2.49742 4.2680182 0.7571024 1.2784219 -7.1389537 1.7231654 1.345985 1.9945357 0.62476826 0.5543353 0.40578392 1.4749728 -1.810739 7.9796834 4.7827497 -3.377642 4.871515 0.8654591 7.136899 1.501318 -1.2162281 4.0706177 -3.7794423 0.29531866 2.1426082 -2.632245 -1.8535376 4.265957 -2.7127798 -0.49182212 0.7305959 2.0394287 0.054861158 -3.7742114 0.21204391 4.7922397 -4.9971175 0.14516878 -0.79920995 -4.6713543 -8.253595 5.188818 0.23511243 1.586579 -4.0070553 -4.749338 -2.0626247 2.2063494 2.819658 -2.7175467 3.24011 1.7746187 4.4410596 -2.1410158 -0.17970832 -0.12553687 -1.8233954 2.5902352 -2.3137877 -1.0255834 2.4310422 0.16021357 -0.7099863 -2.8495173 5.9968586 -3.8417468 -7.2378044 -1.070696 4.658606 1.8993905 -2.562519 -1.9806149 -1.0829144 4.2883506 -3.2207408 2.451651 3.327433 -0.8088621 8.2000265 -6.488126 -1.3230475 1.5640169 5.7033963 3.2818582 5.1621985 0.24262463 -5.9052176 -2.5671167 4.329248 -10.455791 9.376921 3.3853357 -5.253994 2.8944986 0.529422 1.5454738 -7.043993 8.041592 10.529795 3.4295735 5.0691257 -0.37118706 7.694251 6.0905285 -4.0549994 -0.69389737 2.449667 3.049241 9.612354 -3.62959 -3.937944 8.843494 -4.8952484 2.625858 3.2153475 2.7830062 -4.2251673 -1.5664254 0.3327643 2.3634353 9.352649 4.280634 7.7570868 -2.074625 -10.5423 0.14690444 -5.0085874 -0.33975095 0.3904494 -3.4549656 14.521349 3.9369216 -5.7689705 0.09738715 1.917896 3.1044154 4.0527277 -1.071134 -0.97851974 -0.0055514574 4.4799457 7.441908 -0.37461007 0.43323022 -3.6530578 2.2157748 -5.176126 0.27759254 0.45289913 -3.74986 1.2503806 -3.7817564 1.361087 0.24643397 4.84633 3.8145807 1.5246981 3.205777 -1.6734998 4.227739 2.375773 0.11164288 1.0551772 1.5996015 0.9722748 -0.51246446 3.898753 7.581549 2.2018957 0.09241345 -0.41689545 1.7994848 -1.0810561 6.1817036 0.94735426 -1.2218586 -3.8691304 -1.70979 0.025480371 3.7690656 -1.6695733 -2.5196218 0.9509433 -1.9363788 1.4751304 -2.5523574 -1.0687243 3.9895036 -2.9253874 -5.8089767 -3.217008 0.30642238 0.9422036 1.8472004 -0.18974757 1.5309654 2.0751748 0.6279938 -0.0363376 1.5764642 5.5292425 -0.035803895 -5.2832623 -1.7434441 -0.48481336 -2.9980407 -2.0694416 -0.15226892 2.1325114 -0.35733947 1.4256634 -0.37102568 -2.1252174 -1.6297601 3.0608466 2.7185183 -2.8633947 1.6516529 3.3565836 4.7962694 2.3954396 -9.57822 -1.3920931 0.9071422 -4.646065 -2.4451163 0.6698508 -0.736518 -2.2964346 -2.6852708 2.1233158 1.7901088 6.0248814 -0.07635814 -0.09924987 1.3472018 2.01314 2.7525113 8.624767 4.318376 0.9404375 -4.496114 -0.13324238 1.5776025 -0.97966856 -3.1178138 -1.1196951 -1.1857897 4.1732125 -6.305487 -3.6261716 -2.2500315 6.3798976 1.0009723 3.86443 -3.228456 9.416322 -0.6526257 1.5799419 -8.145183 -0.8908416 -2.6158452 5.0633206 2.3616667	4-O-(beta-L-Araf)-cis-L-Hyp zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-O-(beta-L-Araf)-cis-L-Hyp. It is a tautomer of a 4-O-(beta-L-Araf)-cis-L-Hyp.
124985	-0.2799581 0.27263197 -0.13842723 0.54526967 -0.39165613 0.23913997 -1.1522864 -0.9955747 -0.23611599 0.93233323 0.48982692 -0.15152371 1.082216 0.05251427 -0.22175163 -0.9639601 1.0147147 0.22470641 -2.9938688 1.4018973 1.017982 0.58524334 -1.2214963 -1.1890951 -0.9031356 0.7467095 -0.2939312 1.3070791 -0.2647689 -1.7982318 -0.27296788 -0.0702327 0.011555411 1.8165694 2.018213 -0.6013733 -0.4599247 0.8384262 1.2841433 -1.1078776 -0.14438525 -0.6777636 0.054494016 0.33604357 -1.3081167 -0.49290887 1.0016716 -0.59982204 -0.690748 -0.62946075 1.8328528 0.15855971 0.5883162 1.1646856 -0.35701883 -0.041703418 0.39748913 -0.13090363 -0.014947221 -0.85659695 -0.8540108 -1.2447873 -0.073289424 2.1459012 -0.37443864 0.7000311 0.24616486 -0.22784719 -1.2190276 1.1943533 0.39932263 0.97498894 -1.0859511 -0.39363348 -2.0422497 0.7738895 -0.8431675 -0.19310047 0.30676633 1.4005315 -0.21568982 0.44323182 -0.52430284 2.6513774 -0.86761045 -0.939801 0.16579998 -0.25234318 1.151591 0.49346668 -0.94728386 -1.4482758 -0.4112767 0.29624635 0.43044212 -0.35140517 0.6922717 -0.8163872 -0.15450513 0.85298944 1.4552937 0.7690843 0.20682327 0.46513167 -0.7769566 0.63313365 0.74162 0.88168466 -0.7654462 1.3476646 -0.08100425 -0.1373494 -0.2180628 -0.7859273 -0.17461017 0.12618579 -0.44152242 0.57360923 0.55010915 0.8520397 0.33463514 -1.2727476 0.28447172 0.058025215 0.3717059 -0.4273801 1.7120662 0.09015724 -0.15275559 0.71378016 0.5433281 -1.1487902 -0.7832422 0.7472699 1.082842 -0.08639836 -0.17963609 -0.4409375 0.5814731 0.7179338 0.09497711 0.8547633 1.7612411 0.22680739 1.391157 -0.8478986 -1.988122 1.2598863 -1.1565136 0.027618341 0.1158995 -0.48352993 -0.13520518 0.7589581 0.1936572 0.44976795 -0.84208775 0.89624685 -0.55593765 0.18013726 -0.3585538 0.132997 0.1525202 0.7537034 0.04580567 -1.2789811 1.9923664 1.5493418 0.2023907 -0.6016734 -1.3131541 0.38138497 1.1867155 -1.1390018 0.83196163 -0.72394204 1.722317 -0.49557844 -1.1942145 -0.5382401 0.11304064 -0.08376801 0.6183283 -0.75643957 0.2470417 0.704384 -1.5790464 -0.06427365 0.7755701 0.3002429 1.9421985 0.7298854 -0.95728004 -0.7709091 -0.20698428 0.14466175 -0.014616489 0.25860554 2.1293075 -0.28011134 0.8422343 -0.60195017 0.8413489 0.011079967 -0.08041837 -0.6945652 -0.47953936 -0.479775 0.5362917 -0.7160944 -0.41062737 1.809674 0.45393503 -0.0076030046 1.8031936 1.3670076 -1.0432574 2.1362305 1.0487912 1.0078268 0.91874254 -0.42021096 0.18744123 -0.3468689 -1.1337922 0.9142899 -0.3290639 -0.89295673 0.2992885 1.0308051 0.40828997 1.7494658 -0.50005925 0.44682902 -0.5240303 0.4594942 -0.3227895 0.4511563 -0.25214148 -0.27365237 1.2624692 -1.5885285 0.24769409 -0.14911683 -0.41353872 -0.08287534 1.0895474 -1.0205834 -1.3202305 0.42755854 0.02265046 0.25815198 2.2379737 0.73879534 0.24290137 0.14389561 0.8804487 -2.0414064 0.47135246 -0.5384596 -0.5170132 0.15515637 -1.5180103 -1.419877 0.6536234 -0.7468177 2.2034073 0.7011821 1.7075723 -0.4329991 0.46515372 -0.52849734 0.9191749 3.3040657 2.1229484 -0.5945827 0.7573378 1.8428191 -0.12099785 -1.3869269 -0.92297 -1.6772528 -2.3340573 0.40951934 0.8969348 0.41419616 -0.5182114 -0.4515804 0.3862608 0.94333476 1.56414 0.8293852 1.3914517 -0.36959577 0.6551247 -1.4040138 -0.20718119 1.2412597 1.8564104 0.3630284	Hypothiocyanous acid is a sulfur oxoacid that is sulfenic acid in which the hydrogen attached to the sulfur has been replaced by a cyano group. It has a role as an oxidising agent, an antiviral agent, an antibacterial agent, an antifungal agent, a rat metabolite and a human metabolite. It is a one-carbon compound and a sulfur oxoacid.
5289369	-2.4593794 9.031033 3.0538323 -2.619777 -4.0999928 -18.589584 1.2216747 -0.7217804 8.669288 3.8655906 1.7538495 -5.3860884 -7.120745 3.7438898 2.3181515 0.6551899 5.5403914 -6.4228635 -21.364431 10.927882 -5.795129 -17.84305 -10.78996 -5.8275824 -6.494748 3.6642108 4.967033 7.048959 1.2723794 -7.8933 3.223643 -5.524872 1.2949144 9.4783535 13.900947 2.9792087 -4.8532534 9.717715 0.18547201 1.2920859 -10.713587 5.833875 2.1315022 -0.44043416 -4.6887393 0.4312665 -0.72671026 6.9359126 -5.3424473 17.073671 9.061728 -1.753466 8.464268 3.5635643 11.40927 2.4654546 -0.96698666 12.284013 -2.4423344 -2.7127516 7.338285 -8.279031 3.3849425 9.768263 -7.1920037 -0.95838225 7.5119853 3.5208552 -0.5477929 -6.1648107 1.5374619 4.834488 -11.46226 2.030857 0.36283135 -3.8761349 -12.790337 9.4936905 1.4881248 3.7250397 -9.904255 -8.590762 -4.0994177 3.9995375 6.001879 -5.340032 7.880947 3.208852 9.545057 -1.1131372 -0.44806853 -1.8225541 -0.28870746 5.501349 -1.4156073 2.6742387 8.325559 1.4395578 -3.6035318 -4.3183827 9.704948 -1.9015179 -13.3719635 -3.785358 7.7007923 1.0099812 -4.5940022 3.69116 0.87328404 6.2796283 -6.8322396 2.0874047 0.99060744 -1.3823216 13.813374 -8.586702 -4.578649 6.4190664 9.670855 7.2362714 5.5029974 3.1116867 -11.049291 -3.8937209 7.3036623 -14.284259 12.84801 11.593581 -10.661537 7.9884434 0.17255141 7.607221 -15.4887295 13.379054 20.709766 0.6177457 2.5863988 -2.0755394 19.671541 11.208622 -5.4847274 -1.1301885 2.1686 5.8136873 18.575184 -11.506326 -7.194714 14.095761 -8.755034 1.0684632 3.8815026 5.2493587 -12.372441 4.244372 3.8663127 4.751553 17.5032 9.901477 16.912167 -5.368004 -16.103098 -1.083416 -8.822683 -1.5870769 2.70543 -3.2953575 24.382486 5.633557 -10.816628 1.0192218 6.3194833 9.862751 9.30449 -2.743723 -3.9893103 2.090938 17.383642 15.277255 -4.393777 -2.122102 -8.333719 -1.1699594 -11.555298 3.8322225 2.8105602 -0.5234464 1.109443 -4.668131 4.949823 0.32209703 9.0189495 6.4517756 4.2005477 2.4801433 2.4326346 7.4455595 6.184361 2.6578937 3.205792 0.35068968 -0.62661016 1.212976 5.679918 10.4901285 5.4390683 -1.2752211 1.2942953 -1.6575756 1.8233732 6.3102093 6.0247235 -1.1833526 -5.781843 -1.0396827 -1.5194262 7.167216 -4.370074 -1.4379245 7.1197767 -3.7530134 -0.019764982 1.1968266 -3.000942 10.997494 -8.310363 -7.105008 -8.031807 6.204992 0.32781363 6.1661897 1.5885634 3.0291238 0.7547808 0.6407845 0.58273506 -1.1068257 7.8357477 1.0774847 -13.487863 -9.09021 -1.4219235 -0.62415624 -2.3553987 -1.6185478 8.775646 -0.2147226 -0.752889 -4.806629 -4.406154 -1.0171754 6.4870753 3.8407764 -5.1647153 7.0972905 4.508324 5.941457 2.1208868 -10.958667 -4.7596264 3.4115179 -5.7441077 -6.325968 2.0619898 0.021968689 1.3958752 -2.4513986 7.324608 3.664342 9.984388 -4.3433337 1.8559668 2.1235597 -1.8103354 1.6464524 13.685222 13.384704 -2.8274345 -6.0845647 4.4930477 5.2947855 -1.2440752 0.14404017 2.9681578 0.95100486 9.277268 -7.4996257 -6.242668 -1.7479239 10.745198 2.387678 7.604697 -9.864557 18.700989 -4.3153334 0.7195706 -17.33846 -3.0777426 -4.2023087 8.813955 6.1860847	Alpha-Neup5Ac-(2->6)-beta-D-Galp is alpha-Neup5Ac-(2->6)-D-Galp in which the anomeric configuration of the reducing-end D-galactose residue is beta. It has a role as an epitope.
25246079	0.80066216 3.0169225 1.6398363 -0.7969647 0.22716156 -2.2834046 0.68186855 2.0601249 0.14360517 2.3898818 2.3866262 -2.1031508 -1.0778695 0.9982033 -0.2387948 -1.2687069 0.28741667 -0.106564015 -3.0557394 2.2235274 -3.0431175 -2.6315105 -3.3244894 -1.5642025 -2.1299508 1.1720468 -0.19632617 1.5616192 -1.2070605 -1.579088 -0.8997231 -0.52049524 0.42696166 1.1336005 2.7412605 1.1318959 0.15256278 2.3161125 -0.72044414 0.81249386 -2.1872425 -0.5763641 -0.5434712 -0.56177056 -2.3666685 2.0024824 1.7172693 -0.091691576 -0.8391397 0.02996938 2.4687915 -0.6787022 1.3225082 0.78531414 1.9957231 -1.029737 0.47174418 -0.40642518 -1.8068333 -1.4531654 0.21776457 -1.3809577 1.8339485 1.9191418 0.16544981 0.64938015 0.31027627 -0.100635365 0.73510474 -0.59716886 0.3729913 1.139257 -2.8346157 0.78676105 -0.27013084 -0.42075634 -1.4934 1.2699208 0.061140835 -0.11851549 -0.61595845 -1.7437669 -0.9747263 -0.87182194 -0.48815352 -0.18048364 2.511867 1.8026838 2.1804729 0.0066517256 -0.6276158 0.14811689 0.8504338 -0.49973503 -1.4771665 0.4287632 2.4853604 -0.48068702 1.2138124 0.40920228 2.114661 1.8740574 -2.3913562 -0.7276221 -1.5749519 -0.8861589 0.51598215 0.78601015 1.8941607 2.3149393 -2.6671338 -0.9888662 -0.60524774 -0.07035139 2.1787384 -0.06265205 -0.48401073 -1.1456763 0.7811221 1.3453845 2.828214 0.4933024 -4.897078 0.24806407 0.098252475 -1.9421847 2.8761017 2.4607627 -0.29083744 1.8878846 1.7414092 0.32296705 -2.228993 1.6205357 2.9689307 0.40264595 2.6520958 -0.17578384 4.249257 1.0307039 -0.75073034 0.7456402 0.16083685 1.7946179 3.26121 -2.9453444 -0.6694838 3.9223294 -2.065666 1.5383655 2.5514016 0.53256446 -3.2892575 -0.7214143 -0.25763258 1.9359124 3.1614847 2.8077843 3.0153034 -0.2896459 -1.8001196 0.7401326 -2.9860215 -1.1624048 1.1006525 -1.7388922 3.4750562 0.748235 -2.2380848 0.7313639 1.6277006 2.1209304 1.4440491 -0.8367075 -0.8434593 -1.0215805 4.066508 1.8550355 0.7759155 -1.2758133 -0.8819079 -0.36014584 -1.8253152 -0.45841205 1.0278766 -0.048886683 1.1178166 -0.24584705 0.91498524 -0.36468673 1.8385125 3.691691 0.59386975 0.13133734 -1.591242 1.6151218 1.4735302 0.07229172 -1.3695368 -0.31073827 -2.7680974 -1.5050442 2.7563667 3.1605096 1.4592909 0.49135143 -0.14561039 0.58240986 1.7907279 2.5603354 -0.048542444 0.32017404 -0.54119074 -0.58211935 -0.7482119 -0.5015361 -1.2086942 1.4371753 3.1853297 -0.42350817 -1.6125528 -0.4583727 -1.0058249 2.3297431 -1.8889849 -1.8974061 -0.7669142 0.41420645 -0.6195899 -0.79863316 -0.28467023 1.2545812 -0.9284226 0.52250654 -0.361642 -0.6272743 2.2439785 -1.0246834 -0.6154983 -0.111539364 0.88287985 -0.41936576 -0.3364799 -1.192544 2.9516516 -0.15194593 -0.4863119 0.17154744 0.14025146 0.2701275 1.7240041 0.18729159 0.64535 0.6644882 0.82517046 -0.093942896 0.4021874 -2.8715532 -0.77605844 0.24346851 0.08338893 -1.2048057 0.22581024 -0.4397409 2.0206742 -0.45822427 1.8354278 -0.51976585 1.4362957 -1.0763686 -0.25482926 1.7004406 1.9618576 -1.6663731 3.2381692 2.531627 0.57192516 -3.079149 -0.023437493 0.511341 0.9610806 -1.9429398 -2.132665 -1.1067492 2.4838984 -2.2269418 0.5295397 -0.89314795 0.85851294 0.54895115 1.7243477 -0.6282301 1.17294 -1.4371186 0.5905877 -1.7602948 -1.4105717 1.511496 2.2004144 1.554151	2-hydroxyethylphosphonic acid(1-) is an organophosphonate oxoanion that is the conjugate base of 2-hydroxyethylphosphonic acid, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3. It is a conjugate base of a 2-hydroxyethylphosphonic acid.
10429233	-2.293163 3.3522797 0.5845815 -4.7758446 0.34635624 -9.678268 -6.7647634 2.0363393 -3.9428954 3.7356758 11.390705 -10.178823 4.6507406 9.645378 6.6622295 -1.8188586 5.030493 2.0389433 -12.304639 7.047838 -3.648108 -6.0158544 1.338382 -10.620894 -1.0275804 0.96659774 2.2343316 13.102357 -4.415243 -4.184598 -0.03158459 -3.5368896 3.5579467 4.926076 2.342082 5.9730997 2.0186348 5.2825046 1.2699983 1.4727528 -1.6825283 1.8136797 0.24264374 -7.0830564 -0.15933838 -4.2189255 7.0860567 -5.2386875 0.21865603 5.6673713 8.02125 0.18749797 2.6596453 4.436008 -0.7000234 0.6074169 -5.404408 -3.2959466 -1.811307 -1.5724771 -4.159447 -2.7095375 -3.0051217 5.156536 0.023227856 -1.5863209 0.8132781 0.6550781 2.3638654 1.7353134 4.030848 0.9942999 -3.037606 2.7974534 -3.369344 -4.031083 -9.895304 10.021552 8.071287 9.314156 -0.7443003 -5.8850226 -0.47513506 0.73007226 2.1447423 -2.4232564 -4.1675124 -3.2022805 10.977087 -4.0425544 -1.7812706 -3.4276814 3.2892199 1.5716387 2.2951128 0.68476546 2.8402936 -1.1361654 -5.671698 0.10757497 1.6814592 -6.018064 -7.4402394 -4.2156296 1.0776567 3.3042665 -0.38791633 -8.669189 3.983579 2.4623418 -4.1584353 -3.1188633 -8.909481 -2.3897965 7.1223655 -2.7422614 3.0669134 2.5468283 1.2301626 7.0895753 6.4239316 -0.85221446 -3.7108107 -2.4442542 8.904391 -11.558083 7.445955 7.960582 -4.4382095 3.4227958 5.0146236 -0.63667333 -10.09238 1.572055 9.4057255 4.69211 -1.8916862 -3.5105503 8.136749 7.6602106 -3.8958142 0.34057796 -1.9369066 4.4329624 10.554466 -13.030024 -3.134796 2.170301 -5.974603 3.1498363 7.507463 -3.1841214 -13.669175 2.7331786 -3.0664291 4.4107656 5.3600297 2.0543299 5.313384 -8.395394 -7.915723 1.6935184 -0.6933893 -4.706038 10.543215 -3.4680307 9.862739 8.108918 -4.8190074 -2.1231573 1.1305013 4.687973 5.8031516 0.29632878 2.170964 -1.8216665 8.026405 2.9129152 -7.689122 -1.3809543 8.013484 -2.6085045 -10.202707 -3.3430376 6.051563 -1.3093641 -8.760061 2.6888092 -1.2920983 3.2955523 6.064468 1.0920886 2.6910975 -1.6945392 -4.596579 1.6152833 6.372197 -1.3313785 1.7813872 -1.1687464 -0.5715563 -6.4946556 3.7679226 3.3117564 -0.23852739 -2.2439284 -0.7517682 -1.3964105 6.470752 2.8354795 -2.7319221 5.6765223 3.5079458 -3.6956334 5.28205 -0.18235576 -3.586071 1.3353033 2.0111415 -3.3167922 3.717028 -2.940702 -9.145155 1.3965166 -9.534777 1.3249556 5.1653476 0.24669655 -1.473349 -3.1250176 4.484053 10.24144 -1.0363575 -5.4891915 -2.6819346 0.2828263 -0.6490671 -0.6575533 -2.5504346 -2.4747312 0.37301284 -3.4192233 -2.1558425 -1.3298885 1.7327272 -1.5849893 1.0970423 -0.24986163 -3.7278807 3.4682739 2.497444 6.692627 2.9280794 0.14671126 -4.3183165 -2.1441483 4.255082 -5.7702217 -0.2562098 -6.8806305 -0.13408262 -8.391286 -5.980541 2.1984966 -5.6258245 1.4817163 0.4062062 0.68136656 1.4982829 2.2897332 0.51135373 -3.6525023 2.5169592 9.516627 7.3561125 -1.461498 2.8500793 5.542573 2.8294032 -0.7349132 -10.95809 -3.8230844 -6.2743373 5.595804 6.508809 -2.872233 6.686056 -1.1345608 7.084764 0.7884209 2.7806647 2.0744975 6.2292047 -2.3014476 2.6745017 -4.5345116 2.7783053 -1.8698196 3.5523696 7.3874826	Dihydrocurcumin is a beta-diketone that is curcumin in which one of the double bonds has been reduced to a single bond. It has a role as a metabolite. It is a polyphenol, a beta-diketone, an enone and a diarylheptanoid. It derives from a curcumin.
14275348	4.2129965 9.134988 4.644744 -12.162062 0.42359346 -8.2365 -6.646102 7.681811 -9.044818 7.3370295 11.457698 -10.915709 4.1561446 -4.2200103 -2.044795 -6.6102476 1.9581361 10.465464 -16.07252 -0.400959 -6.0772758 -3.812618 1.5450575 -19.024183 -4.7948914 9.80723 1.151718 15.814707 -9.442077 -9.866208 1.6797051 -8.938929 -3.6071742 8.789228 14.406716 9.5653 -6.568352 20.568436 -2.1758912 10.550078 -2.254629 -13.64586 -1.8220848 -5.735535 -15.894048 1.2300301 -3.434521 6.5213976 -2.6813273 10.513856 12.121439 6.7636104 10.33189 8.658234 6.716685 -11.5517235 1.4530152 -1.4661535 -0.019773677 -5.7932396 -2.4064538 -16.566666 0.7333512 20.48664 7.950025 1.9977143 1.0024743 -2.4559212 8.526602 -4.995779 0.9050921 -1.3243046 -8.568064 8.25071 -4.130818 1.6346321 -4.090649 11.702325 4.3301764 3.2169263 -10.45711 -1.4141953 0.9691251 12.387294 3.7545898 -0.12607342 4.51347 5.344857 20.307114 -11.765623 4.642342 8.554604 10.659416 -2.0664601 -0.050732687 -1.9766008 3.346027 0.110353515 8.716295 9.396678 8.344809 5.7889028 -8.764875 -1.9830436 -14.730226 8.00741 2.026149 0.75236535 6.0236235 14.060266 -7.239465 6.5084014 -15.124649 -4.1114225 0.54085004 0.8946875 -6.15226 7.7067323 10.207203 14.585767 19.462496 4.372034 -5.5530405 -1.0394357 8.468779 -26.621954 13.020176 19.756252 0.08622068 13.212523 18.208338 -10.968727 -7.126211 7.487132 13.295795 -4.366158 5.6508136 4.7165813 22.10203 3.1112244 -10.844611 1.557008 0.8114811 7.359546 17.405256 -26.00836 -7.4046884 17.164566 -14.752248 1.6436135 2.9608347 -0.11721437 -13.447155 4.548668 -6.7571387 5.335351 8.508597 16.851643 25.68931 -3.496258 -19.059185 4.8256664 -7.8401647 -11.831477 12.464207 1.0344816 9.69292 15.599269 -9.162979 12.619284 7.468046 13.880826 -2.360639 3.3113763 -4.200308 -0.2210585 22.190512 8.467816 -18.477512 -18.101604 1.8890938 2.3811316 -8.031263 2.7296968 11.383045 7.004736 -3.8596747 1.2670493 8.187149 13.188809 3.015571 21.940723 -2.5034633 -1.4797678 0.7918143 2.8342495 5.5248313 10.777337 8.258318 3.8744464 -9.314842 -0.22852136 5.8185406 5.4137444 3.6802058 -10.737381 1.3743436 -0.746995 1.366862 1.7619958 -8.0220995 0.23728165 8.793026 -15.662597 1.4666305 -2.663784 -8.146785 -5.3544855 15.686899 -5.6807013 -5.7029366 12.572186 -9.792155 9.489957 -29.485256 5.312257 -9.35463 1.3483053 -9.961596 10.224414 4.1277843 3.7769034 -7.262274 -9.498991 2.9422057 1.6650063 19.60071 -1.3811156 -9.627099 -2.1452599 -2.5744264 -3.547234 5.2267685 -4.2455688 4.1782494 5.7526712 2.1714246 -2.6735616 -6.719197 15.201443 11.28793 -1.4101363 -2.5430002 1.6971011 4.6945543 -6.3948164 12.311736 -11.502714 -10.733983 -6.6776233 3.978342 -9.956806 -1.7267883 -6.751145 9.206114 0.65515244 2.2878556 -8.356287 12.715524 -6.045226 -8.207467 -5.920323 2.128631 4.477225 1.8415304 20.841846 -5.94751 -6.1951666 12.17501 -6.864119 -9.56776 1.9852684 -5.4901524 -2.8046165 14.180977 8.771528 2.931543 -5.959406 11.332895 10.312703 12.997377 4.0024853 10.809579 -1.6304631 7.3715353 -10.251888 8.124474 -0.11283946 5.2024245 7.867328	1,2-di-[(9Z)-hexadecenoyl]glycerol is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as (9Z)-hexadecenoyl. It has a role as a Mycoplasma genitalium metabolite. It is a 1,2-diglyceride and a diacylglycerol 32:2. It derives from a palmitoleic acid.
40469134	0.4023247 9.506009 -1.7765268 -5.215009 -5.5453186 -13.742277 -3.1260736 -0.43693227 3.977698 4.489257 10.898308 -9.227613 -4.3655353 14.8067875 6.3367944 0.73447126 12.4040365 0.8745663 -21.61047 9.901032 -3.9184194 -13.718785 -3.9806013 -4.717091 -3.043925 -0.6505908 -0.042041928 15.454471 -0.83682835 -5.5733624 1.5893801 -3.2449856 2.7018795 9.61323 10.719211 3.7944994 -3.6189928 8.568371 -1.1087575 -3.190056 -5.5250883 3.0637004 1.0931876 -9.885925 1.9503552 -2.643539 6.8772454 -3.3227081 0.5570177 12.564616 10.595812 -4.743855 7.199353 4.8689427 3.7608807 5.7224045 -9.091378 0.5696695 -7.2160153 -2.2829714 -0.5682635 -3.7484066 -5.0293536 10.252832 -5.4524417 -2.9703152 3.937926 7.8207297 -2.216752 4.2813015 1.7101247 0.5909895 -7.004945 1.4185529 -0.69195944 -6.889604 -13.773971 16.648767 10.784807 13.300417 -7.3210816 -7.6719074 -2.3681793 4.882681 1.9782189 -5.7755995 3.0354853 -6.117676 14.809603 -5.160842 -0.1033387 -1.9644885 -3.9468722 2.0355859 -3.1496768 6.176424 3.6530664 2.1638443 -3.3091803 -3.1332185 5.661986 -12.523674 -16.091768 -3.6933477 11.420196 2.3901181 -3.3331566 -6.573138 -1.2739226 3.3727195 -8.249007 -1.2187306 0.9736437 -0.61082417 16.494602 -7.5820737 0.43758565 -1.4087023 7.2197976 8.947527 7.7253914 2.9125383 -11.666811 -2.8419716 12.17538 -14.763258 13.819134 6.488821 -9.062965 6.407211 4.2102947 2.773525 -18.4758 7.426375 20.431479 8.063479 4.30828 -2.7537105 11.046046 16.034695 -7.8999763 -3.1865044 -4.861419 5.325211 14.03342 -7.8068666 -8.021639 8.320445 -11.473417 2.8876588 9.936386 0.9093015 -22.05599 3.775154 -2.239038 4.2296476 15.348796 4.9790974 2.6414733 -9.311122 -10.900271 1.9634043 -6.904512 -2.1116905 5.2580366 -7.645427 22.6684 9.339307 -10.441153 -6.602558 1.145252 6.5953913 8.255173 -4.9374695 -2.093942 -1.6520681 8.870556 7.1865077 -2.9092681 4.07244 -1.7505661 -0.5746698 -11.973149 -2.541508 2.4342713 -6.1657634 -7.4398074 4.436044 2.299063 0.90892625 3.668433 6.3889236 2.6322558 0.45183197 -7.487204 1.3044922 7.2718525 -4.3694253 0.42357114 3.056672 2.2761714 -8.064991 5.6837225 10.215139 6.0116043 1.4321694 -0.026902843 -1.2295382 5.9851446 7.31484 1.0967922 6.711244 -4.0197415 -3.7092705 2.393971 2.208267 1.0588101 4.557871 1.5479354 -2.2150333 1.7253151 -7.078735 -1.8861842 3.9147854 -8.629471 -7.566963 1.2100348 -3.2175162 2.678314 -2.0636885 6.291917 8.225235 3.2148066 -0.97873014 -3.204639 1.6351516 -0.038794793 -1.7132306 -4.4601893 -8.44695 -2.1576548 -8.186167 -8.413372 -1.0198003 2.3103848 -4.791739 1.799042 -0.55727684 -2.8795714 -2.4616218 4.121702 6.083113 1.8148263 3.746481 1.1048179 1.6805503 3.6281092 -12.596759 3.292397 -1.4748024 -5.4251137 -9.11796 -5.6425524 0.9979086 -4.089951 -0.6510569 4.9451222 2.8214917 5.5084248 1.8379902 4.4926386 -2.4767742 0.1591995 11.483317 15.491021 2.2155023 4.0447235 1.0065879 2.5760798 -1.9820628 -14.616338 -9.590573 -8.148376 7.8017354 8.860716 -11.828503 -1.1130059 -2.0751994 14.105961 2.9029746 1.0481219 -4.285015 17.206429 -2.7751026 1.1148504 -13.638572 3.5884283 -4.072764 6.8130536 10.682405	Doxorubicin(1+) is an anthracycline cation that is the conjugate acid of doxorubicin, arising from protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a doxorubicin.
23615341	0.8965757 8.7900505 2.7942996 -3.3202243 -2.3544457 -9.119184 -3.3743203 3.5508218 0.06781182 2.078998 5.9963455 -5.86134 -3.2630131 3.0570502 -0.031678505 -1.1380316 -1.135799 -1.2854972 -10.415819 3.9862168 -7.679199 -6.431916 -3.8965425 -4.387745 -4.5688696 3.3162675 1.0390874 3.2119462 -2.6527786 -6.881129 0.311749 -3.9031174 -2.0058126 4.0530853 6.3674946 4.0870986 -1.1198499 5.3074327 -3.8325865 1.4080851 -5.065338 -1.0186797 -2.1595101 -3.3596501 -3.7806735 2.7596424 1.6358056 2.6870432 -2.6077309 3.9019039 6.9860787 0.30656755 3.7503297 2.3299353 4.986344 -0.7931376 2.5613863 2.192973 -4.0699086 -3.3585086 1.3306501 -6.0305667 5.0501056 5.272794 -0.0743722 -0.08826302 4.126862 -0.48510152 -0.79440105 0.042152468 1.1184055 5.068643 -4.54296 0.8570937 -3.2856748 0.37984174 -4.9804087 2.1631944 1.3347423 2.3382401 -2.7788773 -4.539083 -0.15596068 0.4506517 1.481421 -3.9136996 6.2751975 4.6763453 7.147429 0.35634935 -1.1884056 -3.4752924 0.57058537 -0.5651719 0.518841 5.0104613 3.1189437 1.161588 -0.55528164 1.054475 5.2863336 1.8194374 -4.3693576 -4.2306757 -1.1382416 -4.411977 -2.9008918 3.905577 1.6049068 1.6651123 -3.4214866 -4.4915576 -3.3682008 -0.7390587 5.672311 -0.580575 -3.954708 0.27946678 3.8504114 3.1864092 4.889141 2.3905241 -9.619487 0.74380183 2.0661187 -3.8166344 5.646507 8.186397 -2.19967 3.0151742 3.0324767 3.077531 -4.774996 3.3298645 7.236367 -1.2913866 1.2069058 -0.95486057 9.438499 0.64014775 -2.2888162 -1.2549771 -0.3662076 4.030816 8.066786 -7.3123617 0.50895005 5.8706355 -2.5287006 1.4840564 2.6563127 1.1406816 -8.691244 0.1792266 1.8215188 2.465735 5.0015755 6.253177 6.6711016 -1.8865997 -4.0999174 1.0047474 -3.4638598 -3.41239 2.7519524 -0.6786607 7.808916 -1.0205855 -3.3220215 3.732366 2.1364918 6.9760575 2.7742662 -3.6922948 -3.5859735 0.2532798 9.032025 6.889722 0.3665075 -6.159043 -3.3219213 -0.39092845 -5.592212 1.3262573 1.7580768 -0.7297214 2.14089 -0.36174077 4.2688427 2.7283363 2.2621248 6.305363 0.747911 -0.93488127 -0.13945659 1.9345781 2.5265698 1.317928 -2.5976095 -1.7690527 -2.7288342 1.1925699 4.4308047 3.522354 4.698 0.70069665 -1.9647636 0.5415318 3.2986598 2.215923 3.8225877 -1.845388 -1.1596801 1.4559486 -2.957403 2.4244206 -1.4204113 2.170333 6.7734427 -1.8666091 -2.387225 -0.7288296 0.15585433 3.7773232 -5.1278353 -2.8865216 -2.1472456 1.9565877 -3.6401834 2.9347422 0.0029815733 3.5424964 -1.1486715 0.5638648 3.1704996 -4.8253407 3.949577 -0.8887143 -3.817909 -2.83797 0.8751897 -0.59098977 1.6295322 -3.4479656 8.692198 1.9881034 -3.0016456 -0.57373405 0.44018576 2.4237163 3.9796126 1.6979924 1.1057184 3.3447418 0.7810358 -1.2408286 1.2996049 -4.0692034 -1.8964616 2.1528735 2.741978 -1.8783718 1.003941 -1.3524511 2.0876799 0.2894613 1.6363798 -0.26106033 4.585872 -4.210236 2.4807656 0.75938064 -2.1870065 -2.946643 8.206969 7.5868587 -0.57364315 -6.6175194 1.4808362 2.1233153 1.7908021 -0.9982642 -1.3834739 0.96133024 8.034537 -2.4210188 -1.615089 -0.059271477 4.7165794 1.8780411 4.078101 -0.41755646 6.528471 -7.0875587 0.017912593 -5.3149195 -4.9447074 2.0841646 3.6772983 3.7824445	D-mannitol 1-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-mannitol. It is a conjugate base of a D-mannitol 1-phosphate.
4234297	0.26130554 3.1033952 -1.631156 0.026616737 -0.9716348 0.48191452 -3.632252 -1.9693784 -1.5454718 -1.695048 4.6890874 -0.2533288 0.18771845 -0.214225 0.5661369 1.2168313 1.0546594 -0.27723968 -5.2889495 3.0500066 -3.0123923 -1.0647625 -0.09173844 -0.10564324 -2.450707 0.74057233 -2.522692 2.0875685 2.9946396 -1.6130477 -2.2020524 -1.668532 4.2939816 4.3752584 1.2275858 2.0596576 1.8754364 -0.4623009 2.7704628 -0.6814464 -2.5859437 -3.5468683 0.9234011 -2.7376828 -0.24315637 -0.30568385 1.7729654 -4.5142255 -2.2782784 -1.1631739 1.5288577 0.45203003 3.2374196 1.1065447 3.1226814 5.2121744 -2.8276503 -0.615559 -2.8337924 -0.3043945 1.2651126 0.46189368 1.1683304 2.902607 -0.7543117 1.3706079 1.5479507 1.414225 -1.0165355 1.3646276 1.0997585 3.9144042 -0.7428398 -1.776438 -1.0338477 0.7184925 2.4533417 0.84304976 3.197195 2.2364368 1.2018652 -0.7657543 0.4748 0.6766305 -0.30110133 -2.6976058 -0.052739 1.2890062 3.7577043 0.82000756 0.71900254 -1.9945028 0.23096395 1.0217408 -1.9994472 3.4870713 -0.94298416 0.7801004 -2.2120757 0.4629389 5.068357 -0.5181517 -2.5001874 -1.2811288 0.13906288 0.30355468 0.85455495 2.3469362 -0.3839021 2.652937 -0.5725227 -2.0033681 0.31331685 -1.9766586 -1.3323923 0.4500414 -0.6821845 0.39037833 -1.3496505 -0.2656739 0.80098456 -4.3982763 -1.5002643 0.06961292 -0.35310546 0.0006578332 1.2901052 -0.07657455 0.46154955 0.48856622 0.5135757 -2.8656058 -3.9979212 4.396693 2.878649 1.4657718 2.04391 -0.88110006 2.2444377 -1.630855 2.6125414 0.830658 1.1609772 -0.69456184 0.7579607 -3.948437 -2.7882562 3.3569155 -0.83400434 -1.4462463 -0.52416945 -0.6842141 -0.29813835 -0.22413467 1.4913037 0.4580029 3.6137116 -0.5391597 -3.847035 0.116939165 1.3265879 -0.5178265 -2.6547928 0.47343153 -0.5296545 -2.6385937 6.140155 1.7833059 -2.1867764 -0.13457674 -2.275299 -0.2756312 1.4898415 -2.3569386 2.2878861 -2.8265684 1.2866584 -3.8047874 -0.32906643 -0.028253488 0.4177742 1.3992594 -1.2453626 -1.8537515 1.1748605 2.1818948 -4.088026 2.24999 0.2925528 -1.1235914 3.6921523 2.398483 0.120139256 -0.9635042 -1.1116998 -0.2527634 2.4399679 -4.0089602 -0.34381524 -0.6278077 1.6555998 -2.0761223 2.5737865 0.2290856 0.70723397 -0.37780097 -1.4287503 -0.77331316 0.57305217 -0.825072 -3.3419838 3.5847075 3.382819 -0.042118944 3.548446 -0.60710824 -1.7231036 0.5376613 -1.0115265 3.3677094 4.0397778 -4.306652 -0.64705783 -0.44307977 0.44963577 -0.44618246 0.8827096 -7.0903325 2.9957478 -0.43415806 2.343554 1.9467113 2.3552077 1.0816295 1.4399871 0.89371306 0.5770924 0.6257608 -1.6536876 3.056305 -0.60387653 -2.888109 -0.27397972 2.9784408 -3.6802185 -1.288811 2.9342918 0.44456556 -4.0191503 -1.751298 -1.0563133 1.2638197 2.9946766 0.13247138 -1.2667564 -1.6053588 1.0132775 1.9517728 1.2119862 -1.4156835 0.15070318 2.1579547 0.67433554 1.0150509 -1.0867622 -2.7040591 0.6788232 0.37173495 1.437234 0.51462567 0.24808231 -1.3692801 1.1043049 2.346761 3.9673314 -3.7695785 0.78905827 2.9587362 -1.6954592 -0.24655426 -2.7414453 -1.9445696 -1.9278959 1.8190095 0.59237283 1.7080791 -1.0173056 -0.18006507 -1.4514004 -0.7091625 1.5557944 2.0137272 -1.5200878 -3.6100023 3.76749 2.5138264 0.8245175 5.0032964 0.6017158 -1.6166079	Hexachlororhodate(3-) is a perchlorometallate anion having six chlorines and rhodium(III) as the metal component. It is a rhodium coordination entity and a perchlorometallate anion.
86583393	1.9999294 2.121179 0.8227494 -1.2779851 -1.9855654 -4.9401717 -1.780873 0.2211344 0.6703415 2.5873585 1.1440356 -2.6270397 -1.9153156 0.9456178 -0.98045844 -0.8134557 2.141427 -1.272492 -5.992664 3.1342251 -3.3717234 -6.163276 -5.702776 -3.0483518 -4.202935 2.9611976 1.6511847 5.085512 -0.03131046 -3.004309 -0.15473196 -2.1351852 0.8972179 2.7519698 5.5055366 0.005765483 -1.4905983 3.5150676 -0.082599625 3.4748492 -5.5698466 0.652642 2.35394 1.6105838 -1.464881 -0.26487732 1.4969193 -0.50809646 -2.266391 3.687718 4.625086 -1.1540323 1.9216008 1.1325665 4.3338823 1.7532231 0.5621174 1.9280214 -1.2570453 0.68619704 1.9961345 -2.9045455 -0.99313587 3.9247582 -1.9964988 0.17695075 2.2543037 2.6263473 1.7839984 -2.9009717 0.34151298 2.8239937 -3.401513 -0.47289404 1.4946272 -3.1560154 -3.944261 2.4881122 0.24224102 1.5084174 -3.994372 -4.381178 -0.7810139 1.5227381 2.1763184 -2.5713441 1.7356261 0.5288366 2.1149335 -1.3236394 0.92033213 0.5449483 -0.14261949 1.9865465 -2.7764628 0.35630947 1.2974766 -1.2326605 -1.6975621 -2.8116183 2.7871954 -1.6932005 -5.3651977 -1.5375893 2.5370193 0.6311345 -2.2411203 -2.0039854 -0.66867316 3.4587746 -0.80028677 -0.36804783 0.35579607 0.60342973 4.9793406 -2.6560624 0.17301339 0.96091896 4.4408054 2.09411 1.8230327 0.016742826 -3.8669426 -3.0148368 2.3534932 -6.2226934 6.1702175 3.3811014 -2.618605 2.7367864 1.806004 1.1676893 -6.1026225 4.067409 6.5252547 1.4241667 3.4618683 0.6805384 5.9559836 3.4168112 -0.7530422 -1.0259855 0.17294018 3.790981 4.305754 -2.5272245 -1.5308425 5.1584287 -1.8019845 0.9224209 0.9134879 1.5171545 -4.0557885 -1.1871617 1.4790115 0.5981885 7.0053563 2.2610078 4.712516 -2.3435555 -8.179319 1.3022532 -2.8980072 -2.72382 -1.3643079 -4.02432 7.792809 3.239839 -4.335669 -0.38564932 -0.43043193 2.1788602 2.6650152 0.33671945 -1.3255308 -0.17812197 3.314016 5.758626 -0.54393256 -0.58364743 -0.29785997 1.303417 -5.177622 0.48140603 1.4001944 -1.4816601 -0.18365428 -1.6106669 2.1660366 0.47529548 3.6914272 3.6321487 2.3498087 -0.62346935 -2.1805646 2.972777 2.5978131 1.1311092 1.3861716 0.32630646 -1.8685675 -0.98295426 2.3597596 5.524812 1.9139745 -0.847394 1.9132013 0.46328685 0.95839345 3.8029456 1.5272074 -1.6000077 -1.248168 -1.9909678 1.201225 1.9184804 -1.4426644 -3.2339911 1.5268996 -1.0730083 1.3779669 -0.7966669 -2.6075902 3.4147334 -3.0657818 -2.3625863 -2.1157742 -0.07017688 -1.7598293 0.75065124 1.2831943 -0.39140347 -0.23764071 0.95711863 0.40876177 0.66489446 3.6256087 -0.8940629 -1.8912234 -1.7253141 -0.67406535 -2.1634233 -2.9835575 0.79917127 1.9495196 -2.3495617 0.17578301 1.1199659 -1.8580332 -1.94128 5.109312 2.1080742 -2.8792944 2.319333 0.9243164 3.327601 3.2560458 -4.0383444 -1.4758807 -0.3614014 -2.443526 -2.761651 -0.15213956 -0.5258837 -2.0413587 -0.77002823 0.97109103 -0.8007306 4.665509 -0.6520194 -1.7497761 0.8565292 1.873665 1.6381791 5.524532 0.91719556 0.5388477 -3.2261891 -2.494185 -0.7328157 -2.5049384 -1.6091318 0.2755195 -0.6963778 1.3554944 -3.8245733 -3.0398657 -2.0793443 3.4181883 -0.058157444 3.5001862 -2.0254488 6.166132 -1.2018689 -0.025554497 -5.934379 1.3378539 -2.055258 2.3459573 3.3547163	3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid.
70679079	1.7263788 10.455006 4.72185 -13.394782 2.743635 -18.275265 -4.0507774 8.6603 -3.6799626 5.6074266 8.017183 -18.191072 -4.004025 -0.97975135 -1.3480152 -6.929681 -2.4449294 2.6089878 -25.450266 4.2972956 -14.353457 -13.893783 -5.5312467 -23.389902 -8.5698 13.989738 2.9940393 14.919707 -8.583276 -12.630377 3.7876613 -9.301661 -1.2981719 14.28976 18.679016 10.384085 -11.041156 24.982967 -5.210683 12.157481 -9.288588 -13.940252 -2.5019093 -3.1761193 -17.852112 -0.7415796 -4.3337235 9.322568 -1.3134096 21.456299 14.308658 5.0830913 12.998492 8.4381485 14.749508 -10.054864 3.5564418 3.1970336 -0.7676587 -6.5528283 -2.3026829 -22.000252 6.2289953 22.542341 6.027984 0.7205026 2.4019506 0.27496147 1.8887919 -6.0988407 -0.6640941 1.9661579 -12.231461 10.635623 -4.9598427 -2.289141 -9.104603 13.448144 1.1283259 5.2678504 -15.384278 -6.2602143 -1.4441401 12.621926 6.7585235 -3.9878175 11.340869 6.9242907 23.961323 -10.011805 2.5387816 7.6279516 7.316465 -0.94043493 2.1640987 -0.7180115 4.4053497 3.0490046 5.740038 11.860852 12.554599 7.851339 -13.512505 -2.3940685 -7.5035405 7.553422 -0.22499971 6.407563 5.081089 15.444893 -11.138974 8.116452 -11.377401 -3.6181202 9.069878 -7.193969 -4.95369 9.175148 13.68948 19.254396 21.254316 9.406478 -18.107775 -1.1772584 7.3889885 -29.768139 18.204565 22.321857 -4.2944484 11.730565 19.238142 -7.635696 -11.722306 13.303055 19.482134 -3.8920727 7.566422 3.0758798 29.124743 2.436163 -15.208923 1.0388104 3.0320575 10.690127 27.259552 -27.727343 -11.183746 22.651716 -18.327322 2.90718 9.177825 0.2829075 -15.940838 8.220942 -7.7070622 7.1758337 16.481922 20.414312 30.61797 -3.572057 -22.311234 3.5113556 -12.452102 -13.980374 13.905036 1.6263412 22.897675 15.52085 -10.329887 11.334944 8.038572 20.18178 0.835029 -1.2793999 -6.5586195 -2.1013505 27.618597 16.26103 -23.598288 -25.506952 -2.1628919 2.7374494 -12.28819 4.485308 12.892339 6.155158 -0.7758143 -1.7752321 10.538101 16.069597 7.8773136 22.464853 -4.6480646 -0.30615348 -0.12928024 4.950858 1.4886079 12.672403 9.031232 2.1921566 -9.560673 -0.838247 8.434995 11.876594 5.3029685 -13.227639 -0.31161478 1.3569028 0.80333203 4.0214796 -2.7471366 -4.1862617 2.9523413 -14.548182 -3.5517886 4.425266 -13.131069 -0.97465116 15.808776 -9.1946 -6.530474 7.370095 -7.268594 10.782304 -30.180408 -1.070247 -12.159469 2.7022634 -10.611449 15.688227 -0.10231148 4.19734 -9.42839 -6.127404 2.5888155 -1.1805292 21.59479 1.6842767 -12.594775 -0.7633892 -3.6878643 -5.59039 5.717888 -5.365383 12.398068 7.389944 2.8404808 -8.182336 -7.6327944 10.830905 11.517319 0.7690709 -3.7863634 8.124671 4.6814094 -1.9339876 9.664178 -17.259312 -13.57744 -2.9176195 0.6524522 -11.421019 -0.13151175 -5.794344 9.926964 -1.2585149 5.0670376 -7.397396 16.857544 -7.1509676 -6.990867 -6.8773828 -0.36180833 3.599792 11.094701 23.70325 -6.297434 -8.958269 13.719429 -3.632003 -8.2283745 -2.4355068 -3.3026767 -2.2888474 21.190966 2.5794892 -2.3799298 -1.3039197 16.612745 10.712921 15.969257 1.9859104 19.230392 -4.534083 5.406234 -20.01517 6.026673 -1.7089839 10.647984 10.312911	N-nonadecanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
91826555	1.759165 12.830615 0.6997969 -3.3594656 4.9577975 -18.361351 -7.263805 9.046148 5.810857 6.047234 7.9396615 -12.07736 -2.562752 11.352789 6.5421014 -2.882667 3.6584558 -0.9345926 -21.406994 7.6133857 -9.673379 -8.497241 -11.026113 -6.798871 -6.9134245 0.30599245 -3.1428485 9.219637 -1.1934407 -9.650455 1.4950066 0.32353434 4.0198884 5.1089053 10.592489 1.6676315 1.8258767 8.00273 3.652166 -2.872225 -8.375126 3.7012703 -1.4875662 -4.7316 -6.600259 -1.4652084 5.8938446 0.18690592 -0.5792184 6.983644 11.695246 -2.4630773 6.342817 5.5847034 7.3783927 -3.2497687 -3.760409 -5.025949 -6.674859 -4.193549 0.37356755 -4.415317 2.7003713 2.708412 -5.1127796 0.8000491 1.7028459 1.3147146 0.6611603 2.847569 0.7464663 2.3145175 -8.049758 3.1174748 -2.2016475 -0.4125997 -12.039176 9.179314 5.048994 6.5964155 -1.2365445 -7.162192 0.70883197 3.5651562 -1.357492 -0.63469774 8.333363 2.1420195 8.529059 -7.030953 -2.4411795 -5.730907 1.7731843 -0.0640572 -2.996997 -0.84333664 6.458955 -1.211342 -3.1682272 -2.1163492 1.6294367 -0.45677215 -10.637405 -0.8001232 5.564248 -1.0111654 3.6669974 -4.2494617 3.1793945 8.029354 -7.0940547 -1.9524579 -3.7254207 -3.2410636 14.141435 -3.3281777 2.2514708 1.1475692 10.4519825 7.4272747 9.660662 -2.6956792 -16.530113 -1.5879885 10.666123 -12.098705 17.554445 8.83361 -1.9046199 8.786439 4.2761292 3.2154052 -12.134012 10.190356 17.773098 4.6697774 2.8896945 -3.9826481 11.706353 11.847073 0.6822165 -2.807308 2.851394 7.3306303 17.143204 -8.606371 -3.6016188 14.152323 -14.40024 2.093589 13.342274 -1.0027838 -17.93283 0.35218853 -3.0283492 3.353881 12.596787 8.289994 10.316949 -8.048566 -5.387758 -1.1794082 -11.698586 -4.9308352 5.5251336 -9.197489 23.1926 6.5823765 -6.922176 -3.3788278 3.666043 0.744696 11.426205 -5.221844 3.2332685 -2.97867 7.7165384 0.66738343 2.112633 2.2410624 0.8607981 -0.41038013 -4.818879 -5.4474344 8.461716 -2.3164713 -3.7916071 -2.0474536 -1.3229562 -3.3152971 13.764794 0.64749473 -0.109364375 -0.8371049 -7.3403587 1.0186547 0.40358728 -4.299049 -2.1787736 -2.1538131 -0.74882174 -9.0790415 5.9176245 10.028647 4.0013375 3.105018 2.0206258 -5.1136656 9.43629 8.745034 1.0786973 5.109172 -0.19868743 6.248992 -0.10433927 8.405893 0.7806247 5.8862906 3.8108444 -4.5516863 0.49093437 -15.398658 -7.597899 1.224611 -8.462978 -6.501299 0.44486466 -4.836333 3.9428105 -5.2724876 0.7124353 9.802883 0.33344913 -1.5449569 -2.5585506 2.1236897 6.978528 -0.6708233 -1.5653983 -3.5460072 1.4183592 -6.49484 -5.257674 -0.78643364 4.6833916 -2.151529 2.7954571 -3.4585361 -2.5318012 -1.5483999 5.651503 7.3985972 3.9898028 -0.64546746 -0.7817633 7.625066 -0.5811707 -13.345591 -3.7612894 -5.056766 -4.1903787 -4.0500827 -1.7869381 3.5242484 -1.7282903 -3.6011732 -0.21109425 3.2907903 1.1404605 1.9676037 1.684643 3.613482 5.7486687 2.3582501 16.52526 0.528657 4.419231 -3.914374 -0.27018732 3.8568437 0.25824267 -8.8073 -3.2414846 2.485681 5.0421386 -9.161282 1.530073 -6.8020163 4.29188 -4.330099 5.6500554 0.53216195 10.007822 -4.963559 2.866066 -8.142175 -1.0728617 0.85322964 1.0114956 4.869253	4-hydroxybenzoyl-AMP(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-hydroxybenzoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 4-hydroxybenzoyl-AMP.
56927901	-4.0951176 14.477375 5.237879 -0.7560125 0.0017401166 -42.561966 3.274004 -0.3919492 24.454494 9.24939 0.02006346 -10.57554 -19.598642 14.842152 11.619605 -5.9808354 10.394294 -16.401648 -47.78117 24.525078 -13.685396 -28.92586 -21.575443 -11.0041275 -18.435429 3.349467 3.7264562 13.839699 0.9251668 -9.219822 3.9111178 -2.283732 6.5610976 19.959316 33.466743 0.9088538 -10.16603 20.503788 3.058054 -0.65282047 -23.097982 9.195253 -2.1958292 3.8229485 -6.7170243 -0.99320835 0.20437534 11.355022 -4.9945083 42.25404 14.28113 -5.6943192 20.613712 4.5649576 28.478552 3.410683 -10.360463 19.809168 -8.621084 -4.6712885 9.95738 -15.612249 0.4637738 12.62332 -14.867084 -0.31976664 9.158307 9.136622 0.2847345 -14.602495 1.8889452 8.144102 -18.02079 8.093489 0.16489708 -15.380185 -35.691917 25.122728 1.4227247 7.762199 -16.973942 -16.306614 -9.427124 6.9292593 10.053178 -6.1167502 13.857397 5.931509 16.45811 -7.0519676 -1.8498498 -2.1573913 -4.147966 7.614066 -4.228684 -10.197229 18.56594 3.0600305 -0.40734905 -7.502578 16.180946 -2.598954 -28.18917 -0.65306693 19.825338 8.73528 -4.530508 -0.3382082 3.1221538 9.216291 -17.640692 12.399242 9.162013 -4.3909535 29.171724 -18.63471 -7.854806 12.031157 20.242651 18.396023 19.670572 6.866583 -23.752556 -11.243083 14.653877 -38.571636 33.181786 15.475134 -25.673862 15.3890705 -0.21272428 6.70592 -23.30795 32.322723 41.667152 9.374288 13.24931 -7.6341977 29.559834 26.992336 -16.76391 -0.6416846 7.4808264 7.4871154 44.252865 -14.589929 -16.450064 31.70104 -23.469084 4.2403207 18.398481 5.9036098 -14.457908 4.5843725 0.5691767 13.200379 37.2232 18.186977 37.753407 -8.296877 -36.928642 1.5545936 -17.676455 1.2199479 9.865004 -6.082015 56.89205 14.303104 -23.200272 -2.7001183 17.938908 22.07488 17.034441 -4.405501 -6.6320844 2.6540158 26.178236 25.725021 -6.944755 -2.9961178 -21.00571 7.0630765 -21.623991 0.53316116 3.3851724 -5.168117 7.4156938 -16.612549 7.9033284 -2.0431259 14.328105 11.199594 7.157641 14.969741 1.0703175 12.941379 6.5652485 2.4040062 3.3072512 3.422219 0.16315919 -4.6309233 13.238053 28.672058 11.625017 0.29872537 -3.5902667 2.552391 0.23609588 18.364035 2.6836317 -5.7444444 -16.45329 -7.707582 -8.013036 16.531595 -3.3477392 -2.0538323 7.564528 -12.706793 -5.9483676 -4.153416 -3.97243 19.437784 -7.345651 -21.201427 -18.312126 8.888286 9.959709 9.114252 1.4815812 8.017254 6.1018653 4.8998513 -4.454926 3.3396206 22.338161 -0.73908484 -28.511356 -12.182892 -6.915134 -4.4751835 -2.454528 -2.1141384 14.988469 4.0934978 5.837649 -14.556553 -6.7419376 -6.1977053 6.8420267 7.2959857 -12.866968 11.292877 10.896391 17.006565 1.2568575 -30.606544 -11.300066 8.151252 -14.32842 -12.542602 6.1075716 -1.3748621 2.2956686 -10.669466 13.119766 10.911507 18.55077 -1.6760323 2.1568682 0.31536403 2.2558858 4.931665 32.400127 26.058458 -2.3829517 -14.41901 13.828365 11.489076 -0.55036294 -7.312546 4.2849145 2.9033978 20.93701 -20.324795 -10.628444 -9.045105 25.137901 7.0640664 11.718436 -14.558191 36.04226 -3.727094 7.363465 -30.072641 -5.14553 -9.864687 18.466177 7.574843	Beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Xylp is an amino pentasaccharide comprising an N-acetylated galactosamine residue, sulfated on O-4, a glucuronic acid residue and two galactose residues, linked to a xylose residue at the reducing end. It is an intermediate in the chondroitin sulfate degradation pathway.
9794659	-0.017912757 1.378613 -1.4101553 -0.47565782 3.175492 -0.73854256 -2.7715435 2.3407474 -4.313112 4.803824 3.8245094 -6.849569 2.2837062 0.114909664 -0.26453415 -2.5345366 0.64616585 1.9018878 -7.841566 1.1376519 -2.9569259 1.5570619 -1.8999163 -6.986756 -1.2139207 4.514335 -1.5114787 3.4868984 -5.3551817 -4.0355797 -1.3448927 -0.29482016 -0.6779848 4.870727 2.9119349 0.16471699 -4.9569216 8.065644 0.8961633 2.162153 -0.8196867 -5.0041986 -3.353072 1.4863513 -6.805276 -1.9466839 -0.41223907 -0.13403147 -3.1244695 2.1688843 3.5851605 1.3936349 3.2908692 3.7367923 3.0601728 -3.024243 -0.58448744 -0.482987 -0.75836504 -2.5053146 -0.1825885 -4.658988 1.2992207 6.0892477 2.4855108 0.8393085 -1.3728609 -0.39289656 0.6154424 0.3340767 1.1046988 -0.901346 -4.534748 3.287068 -1.7628163 -1.0320746 -1.6052572 0.06663971 2.7618134 2.6862612 -1.6017284 -1.1221656 -1.7374234 7.224804 -0.98845196 -0.13615647 2.5544999 2.7322893 5.679564 -1.8692787 0.3584267 3.455876 0.37905583 -0.023819685 -1.7355392 -1.975326 2.5534623 -2.9611368 3.523061 5.341732 2.4170363 4.172567 -2.2337754 1.7992183 -3.2098212 2.9783838 4.219103 -0.3118793 1.8677506 6.7295337 -5.062906 5.137299 -4.7044854 -1.6364205 -1.4779963 0.45747665 -0.49162278 -0.51425606 2.008403 4.781168 6.226279 0.018861204 -3.877438 -2.4300668 3.1352205 -6.5170865 5.643472 3.9437294 2.2597518 5.7625637 6.2091365 -6.62495 0.58915293 2.484966 1.2672179 -4.134936 2.6719475 0.33540046 5.0902486 -0.3010857 -4.8329887 0.9731427 4.939002 3.097974 6.786201 -3.4245083 -3.6801274 5.958639 -6.6235933 0.063198075 1.4830018 -1.6355803 -1.6007116 0.7159063 -2.4803057 1.2594607 0.7408074 5.43276 7.514581 1.1078517 -3.4878488 1.2931226 -4.257698 -1.5106047 6.0115027 0.47563532 2.6433167 4.8731833 -0.7598938 1.5807317 1.3729259 3.4766078 -0.18308043 -0.78477544 1.132969 -1.3657806 8.56123 1.0497156 -6.579275 -6.451604 1.1216993 2.917708 -0.15853113 -2.324953 5.213948 3.3175244 -3.200493 -1.0080674 4.8837543 3.7658043 6.3175025 6.2550488 -1.5355256 -1.1469753 -2.9430223 1.6910859 -1.0007737 3.8285122 4.7328787 -0.89146394 -4.2341676 -2.8482676 2.8549004 1.6631508 0.92027295 -4.563063 -1.2119367 -0.84231347 1.6268214 0.640893 -4.7890964 3.4926455 4.401864 -3.329866 1.9481107 1.9204296 -3.6500957 1.7248187 3.8673334 -2.5938146 -2.0576603 0.08088079 -1.7384388 1.1933305 -10.025765 0.5093343 -0.81223667 -3.4770792 -2.9442477 3.6461673 -1.3775252 3.1988947 -3.1974773 -2.7777987 0.02546833 2.9173713 4.1080284 -0.47285575 -0.8634325 0.15128508 1.9328277 -3.9179006 2.760526 -2.6590495 -1.2681496 1.3686353 4.621192 -2.9592552 -1.283332 5.9739747 1.2497296 0.77016324 1.0172191 3.1429858 -0.21667945 0.9002134 3.737615 -7.207344 -3.476734 -2.7439125 1.7791226 -3.2129343 -2.3271194 -3.3572283 2.4895012 -0.9590666 1.840146 -0.44149584 4.1686234 -0.46757644 -3.507815 -1.6214931 2.88482 3.9607966 1.1083934 2.489175 -0.74119717 1.1378211 4.9896398 -3.1467967 -3.6600146 -4.822038 -5.261712 -2.3391402 6.781493 1.7150632 2.2822645 -0.22216828 2.8704908 2.6732 4.889967 0.51596814 2.9807322 -0.092671335 2.8797858 -2.3443542 2.2574244 2.468709 3.0792005 1.3335251	8-(methylsulfinyl)octyl isothiocyanate is a member of the class of isothiocyanates that is octyl isothiocyanate in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite and an allelochemical. It is an isothiocyanate and a sulfoxide. It derives from a hydride of an octane.
51394521	3.1206136 2.8300076 -2.711691 -1.8892648 -3.5990903 -1.7607847 -3.7926078 -1.19945 0.2922538 4.3557606 2.740258 -4.2167873 -0.49532118 9.109245 1.2631967 0.28692797 4.8779807 -2.218258 -5.7211757 4.298977 -4.6373343 -5.2169414 -5.3467135 -0.44334778 -4.675023 1.5515159 -0.2672623 9.449467 -0.06416453 -3.724324 2.2017329 -0.10436867 -2.348822 3.7085888 7.691194 0.37598056 -0.6153859 2.6581476 -4.411511 0.17959963 -2.9748485 1.5123883 6.21899 -2.2960534 -0.18237172 -2.873466 2.5510385 -1.9039054 -0.18713234 4.184838 4.3383627 -3.377952 2.3276637 -0.80955696 1.6129764 3.950261 -0.16853468 3.2399952 -1.3233074 0.2495665 2.445736 -5.2711973 -1.266085 7.475831 -2.061561 -0.81614816 1.5292224 4.3041863 0.1663262 -2.2904654 -2.6176562 2.6612263 -4.392156 -2.9112058 2.3332713 -3.008215 -1.4259062 6.517073 3.870865 4.718808 -1.8210628 0.33062473 0.52153194 5.3858533 1.5229963 -5.0360694 3.489444 -3.2816572 9.454905 -4.438087 1.3123088 -0.8892502 -1.9683809 0.5549947 -2.1962318 5.0778384 -1.5861275 2.9628978 -2.650801 -0.3995014 1.4777323 -7.5594697 -5.046322 1.0784541 4.318208 0.99868387 -3.4401634 -4.119605 -3.8440874 3.1451168 -3.325637 0.3006715 0.770636 -0.92917013 5.053655 -3.0917187 1.2728869 0.4660434 3.0121202 4.266296 1.0733533 2.1192918 -1.8851054 -0.3318223 3.9583197 -7.316956 6.28266 2.5624132 -1.862126 4.4264503 4.168052 1.34353 -7.8766413 1.0816312 5.4550433 2.1091602 3.1771345 3.275008 5.783273 4.5981607 -3.943864 -0.16264695 -2.8475242 1.2231771 0.025464654 -4.20145 -3.0738788 2.6156719 -3.1223874 -0.2421771 -3.3091624 -2.1937513 -6.422704 2.7520695 2.5968478 -2.5157993 2.930533 2.530652 2.1429222 -3.0235038 -2.7788906 0.8053644 -4.032504 -2.8871703 -5.196276 -0.87674755 4.478197 1.6895833 -2.1252985 -1.8394115 -0.76828927 3.7413418 0.8673488 1.2958335 -2.8895757 -2.5309167 -0.314964 5.5565896 -1.7353973 0.48115826 -0.5234455 3.7332494 -3.4629486 -0.4967753 2.8655274 -1.8449655 -2.5697012 2.060711 0.7439259 2.692177 3.492691 3.6841161 1.782929 -3.641924 1.9320949 -0.80254304 2.776958 -0.40451872 1.9336531 3.1244922 2.6995306 0.15753004 2.8791683 4.1530175 2.2254817 2.581716 2.654546 -1.2518079 1.2427247 3.5706687 1.2112403 -1.5149176 -2.7112556 -2.3013663 0.11955153 1.9339364 1.1776962 -0.91055703 -0.48204994 -0.27095208 1.5165491 -4.20947 -2.1009908 0.35392833 -0.95794857 -3.7947989 -2.0261364 0.11253514 -1.1050147 2.6368167 1.3925719 0.35992777 3.1362956 -1.9905536 2.7538972 0.7445055 1.1810699 0.43496433 -0.09423067 -4.9182386 -4.3117085 -0.41330525 -1.2332988 1.7037752 -2.5186565 -1.0314298 -1.5486403 2.5623906 -1.5268534 -4.2034802 0.9066928 1.266751 -0.24477233 2.8389502 0.3433572 3.008754 2.7535996 -1.6005106 1.526639 2.1688137 -4.371602 2.2237568 -4.0623503 -0.70285386 -4.101759 -1.424253 0.97291076 -1.7653661 1.6058596 0.69518054 -0.5144322 -2.6156988 -3.8243992 3.241543 3.4536717 -3.366594 0.65502477 1.0667145 -0.89861345 -4.2586346 -6.6020246 -1.7084768 -0.6788689 2.9637344 1.1939015 -4.9429765 -6.5858626 -0.382937 4.6372437 3.1034944 -0.059272826 -1.6553633 7.8136806 -2.0242038 -3.9270499 -8.302872 0.4324245 -1.7965754 -0.7921287 3.7747447	(+)-Tau-muurolol is a cadinane sesquiterpenoid that consists of 4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1R,4R,4aS,8aR)-configuration. It is a cadinane sesquiterpenoid and a member of octahydronaphthalenes. It is an enantiomer of a (-)-Tau-muurolol.
13711947	3.7707522 13.127262 -2.0650418 -17.32565 -3.00358 -21.648405 -9.101279 6.253425 -11.34 3.480954 11.8030405 -17.192827 0.12110799 1.9200196 -0.82781816 -6.635168 5.367983 1.721353 -12.622951 11.932106 -16.179338 -5.5442533 -10.643655 -16.174465 -5.3994346 2.1118245 7.2402906 15.262911 -8.649439 -10.969798 0.72781307 -3.6165762 2.2582908 11.8173275 6.423624 6.1781354 3.6746686 4.5461297 1.2872705 12.624101 -9.238171 1.088814 5.299969 -1.0709946 -15.363218 -2.5734105 6.9109707 -1.3567276 -5.2150617 9.747185 13.408081 5.1655517 -0.9643892 6.8513107 3.576192 1.0215561 3.45776 -0.3842137 -6.6244636 -2.2967052 -0.2791881 -7.812057 7.709672 9.9054165 -10.81005 8.383515 4.10262 4.585813 0.9272736 4.3529053 -0.09316853 12.779658 -12.3901005 -0.77704597 -5.5792327 -4.6294966 -10.04126 7.310439 6.4359007 17.256317 -12.662329 -11.244816 -3.7376847 12.863676 8.25264 -11.955936 2.9317765 3.242743 18.212563 -4.1551247 -0.17742227 -6.0184994 -5.800939 10.192214 -3.5575366 6.7507434 -2.6583838 -1.2515082 -14.986014 1.8854753 2.0522778 -4.5114613 -14.291885 -8.6412325 5.7030654 -3.22761 -9.077281 -7.3991194 -3.6681278 13.058771 -9.489759 -10.952797 -9.361187 4.0585413 10.457587 -10.847898 6.811841 9.685787 7.5127134 13.9098 2.1125474 -0.4935072 -10.995982 -0.67521846 14.831342 -17.243465 20.461575 20.157146 1.1679164 4.1020675 18.928114 4.463629 -19.87041 13.655686 15.981035 -0.17223234 -3.0648031 -3.142552 18.391853 3.2749743 -3.211476 -4.885333 6.037118 13.434939 19.89155 -19.75805 -5.7672424 11.549628 -12.754505 3.0093696 9.280943 -5.5614967 -13.793502 3.3568535 -3.3394299 -1.0925118 11.275164 6.2204804 11.153044 -10.425255 -17.467184 -1.7291797 -12.367933 -12.901879 1.2386589 -16.374586 30.103846 8.69297 -8.789003 -4.44846 -8.613684 5.161889 10.252565 1.4303312 0.3434096 -8.529572 16.831264 15.939229 -23.18971 -16.650785 17.26522 -1.229489 -13.293415 6.407868 13.455876 4.8210297 -8.047452 3.8544903 1.6457913 11.606742 20.121367 7.173235 6.9371953 -12.460045 -10.787106 0.023152888 7.228301 3.952278 2.9160852 -1.9436498 -2.142414 -12.751058 3.822691 10.009838 0.77241224 0.52155644 11.54847 5.6598516 9.764268 13.742726 5.2226434 2.8599896 0.38688654 0.5414325 9.66738 7.530543 -12.94416 -3.9462085 2.742607 -0.064702466 7.0688777 -5.2764826 -12.491592 -2.07858 -16.916721 0.15384376 -0.49345535 1.538069 -12.282173 7.8151045 -0.18249564 7.259786 -9.013886 -5.2467747 5.458638 7.4485483 3.4052281 1.801401 -0.27493963 -0.11434771 4.021143 -4.9194503 -7.632711 -0.3569117 -2.5876613 -10.490075 0.5179284 0.22283512 -14.098961 4.8798795 16.36312 12.071407 3.1379466 3.942515 -8.849615 4.647524 14.601754 -9.490821 4.195908 -7.758148 -2.6232343 -9.360911 -8.251784 4.3186083 -5.2090125 -1.3045361 1.9053385 5.7153215 12.720342 -0.06516814 -2.9488451 -1.0385302 3.728694 14.230735 21.23776 -10.266716 -1.8710759 2.7169387 -10.685516 -4.5661206 -16.601793 -5.653839 -5.7783465 8.976752 11.338248 -5.657141 3.344455 -0.8437553 10.391494 -4.516027 17.333143 -2.8955283 15.445971 -7.9973736 -4.525744 -16.019285 2.3070498 -3.4743993 6.832629 8.350963	Beta-casomorphin-6 (human) is a six amino acid oligopeptide fragment of the human milk protein, beta-casein. It has a role as a human metabolite. It is a conjugate acid of a beta-casomorphin-6 (human)(1-).
8969	3.6336064 7.2180605 -2.3781586 -2.039391 -2.4229195 -7.966987 -8.200109 -0.7698446 -0.9798364 2.8217509 3.5492158 -3.8762457 -1.2975726 11.33564 1.2587092 2.4045575 9.137069 0.9989891 -8.616288 8.669216 -5.508944 -1.5281492 -4.18641 -6.684033 -4.4936657 -1.660826 0.335415 12.15305 -1.0697039 -1.1880852 -0.4812174 0.11452653 2.6146579 5.925676 6.7182527 0.41760755 0.85252035 4.2390523 -1.5947088 -1.8023723 -4.092808 3.5799708 5.00679 -0.79532176 0.24909051 -4.327528 5.1867127 -3.059491 0.2574635 4.2463536 5.945715 -4.0600376 3.135907 0.75700307 -0.70191514 0.47714332 -1.8028846 -1.218356 -5.5963573 -0.49438423 0.7453598 -1.1564105 -3.4030182 7.866291 -2.3256872 -0.8321508 -2.0578675 3.169138 2.0482764 -1.4559449 -2.1805394 5.796553 -2.669733 -1.2886634 1.7449017 -4.396726 -6.155435 11.346311 6.279408 7.15848 -2.611605 -5.71792 0.16172063 5.2890115 1.1259868 -6.7732635 2.9698386 -4.2164693 10.9277935 -5.589849 0.71145254 -3.537324 -1.339339 2.7093449 -3.1068237 4.6992354 -3.2359087 -1.5787436 -3.988215 -2.5368118 0.204741 -7.282432 -9.075247 -3.6324914 8.442931 2.955823 -2.2446861 -7.164321 -4.273037 6.310188 -2.9491408 -3.753966 0.6376819 0.42424834 11.475259 -8.483197 1.1637665 2.347192 5.8780046 4.548309 1.8345534 0.009302329 -7.080191 -1.895363 9.244356 -10.762009 9.705996 4.784163 -2.012881 6.113058 5.301444 0.46895683 -12.791276 6.404032 10.873993 3.521751 2.9686136 -0.540721 3.2497902 8.884791 -3.63057 -1.0492444 0.3435354 5.1706147 7.199471 -1.9730163 -3.7228293 6.890653 -5.430184 4.3032866 3.733019 0.2324744 -10.6522 0.9391821 0.058538474 -0.92800725 6.8053665 2.5258706 4.639989 -7.608075 -9.218832 -0.6165381 -6.8066235 -4.029394 -3.5421455 -7.011529 12.389101 5.064068 -4.9861684 -2.9332995 -3.6242301 0.39427477 5.927176 -0.9510695 1.7185789 -1.8463454 1.2935112 5.3391056 -2.4699929 3.7494981 5.1495085 1.7398791 -4.990058 -0.053938992 5.7673373 -4.338493 -3.236448 0.012438796 0.08515674 2.2867582 8.444428 1.1638693 3.3081143 -4.5525775 -4.7426105 2.574079 5.72706 -1.413054 -0.038158506 2.646412 5.1950016 -3.9512258 4.1109085 3.9198482 4.809043 5.2873187 1.9642835 -0.7442151 2.642764 6.235862 1.087887 3.0231934 -1.4926808 -0.67018104 5.700659 3.6087763 0.37205562 -2.8896515 -3.9787498 -0.9514257 5.294761 -8.443264 -3.317078 -2.6845582 -5.1599455 -3.5637846 0.7543427 -3.1139283 0.121316046 -1.182548 2.023857 1.7774076 4.1816454 0.19508947 -0.3242499 2.843467 1.0465338 2.047155 -0.09830851 -2.6672838 -0.5625113 -7.229166 -5.307049 1.1088018 -3.7609203 -3.2702394 2.2326558 3.0429842 -3.2965002 -0.8669666 5.251523 3.2141805 2.745986 -0.06735665 -1.6825829 4.9305816 4.951485 -8.389349 0.31182396 -2.8291485 -4.824078 -1.2399757 -6.726638 1.2280438 -9.196899 -2.4844832 -2.0920746 -1.592689 4.0351715 3.5890996 0.042845532 -2.086231 -0.0017018244 7.3083215 10.983579 -3.683914 0.7610041 -2.141535 -3.8941677 -4.936331 -10.263577 -6.496983 -5.87804 3.7283547 1.1390445 -7.616357 -1.7272182 -2.8223171 6.717144 -1.085266 0.80804306 -2.2526593 13.327889 -3.6429703 1.0440291 -8.267722 1.6548772 -2.587952 1.6238225 6.507674	Yohimbine is an indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist and a dopamine receptor D2 antagonist. It derives from a yohimbic acid.
14355861	4.6517935 2.5031686 -2.205807 -3.2319596 -3.5503845 0.3007614 -4.2807446 -0.28629285 0.3336796 6.1915817 2.6708846 -1.5748203 0.19922504 7.940878 1.7348546 0.78529644 7.5771823 -2.155769 -2.8943698 3.441527 -2.6611218 -5.721775 -7.3375173 -1.0174379 -4.465334 0.10102786 0.88586926 8.715924 0.0055990517 -3.1638577 1.1983019 1.3423605 -1.8842194 2.3830674 6.2541113 -0.9697209 -0.21484005 3.9861102 -2.6656656 -0.14332856 -2.5981193 2.7698991 8.740741 -0.00932914 1.0679767 -1.9200541 1.4559624 -2.7940922 -1.7944165 2.6826954 4.813159 -4.2687125 2.4896882 -0.51324105 1.8674524 4.2549057 -0.03441606 4.171611 -0.9850986 0.62463963 4.229201 -2.6329236 -2.090742 7.402823 -1.9311253 -0.115973115 -0.47237024 0.8420834 1.7037873 -0.7291578 -1.0282187 2.2901168 -3.8036435 -1.7483125 2.0209434 -2.8601546 -2.0142293 4.6552677 3.8081784 2.8937154 -4.1857047 -0.4603247 1.2791345 4.8662724 2.2092757 -4.0695376 3.0627565 -4.3330956 7.9614015 -2.531712 0.3752843 1.098455 -1.4606822 2.9136088 -2.6254308 2.6200726 -0.80810934 -0.33335373 -2.529281 -1.0278666 2.2673218 -6.621164 -5.3124804 -0.07134393 2.8342955 2.2003365 -4.7438626 -5.599845 -2.1102922 4.727449 -3.2112908 1.4720018 1.0542423 0.89596283 3.4745967 -4.604367 0.82623637 -0.593659 3.4734411 4.1283526 0.33027768 1.8789843 -0.087035626 -1.0075103 4.117627 -6.9843893 5.2211666 1.0288923 -1.7903904 4.941112 2.6043146 1.3586367 -8.9122505 2.7989526 6.273293 1.6332955 2.0513837 2.2360349 6.4301434 5.128823 -3.5901177 -0.60400695 -0.91849667 3.2551296 -0.3524889 -5.6314754 -2.3092153 2.9496577 -4.472137 1.3566277 -4.2706985 -0.17425597 -4.191042 2.776519 3.8322482 -2.6564744 2.3613 4.3480887 3.1904595 -2.7328699 -3.6909235 0.9388203 -3.439957 -2.675099 -5.4337926 -1.1298065 2.8072405 2.1087353 -3.1914701 -1.1297888 -0.79792964 1.5967165 0.59769964 1.3478531 -1.7191536 -2.022223 -0.34078103 4.94912 -0.25308657 1.5542715 0.35923654 3.4132674 -2.7594926 -0.4891153 3.2151616 -1.6423671 -4.7920256 1.5203722 0.3523115 1.3517399 4.5567117 3.7212317 2.389607 -3.1307867 0.7694267 -0.22420983 3.1070166 -1.0941938 1.9585191 2.9111814 1.6609249 -0.48641017 2.6346695 4.370426 0.43963802 1.9014217 2.3791566 -0.8990972 1.5233148 4.5240116 0.7711291 0.43865344 -2.4693165 -2.57271 1.5173483 1.3726381 -0.00045699626 -2.7972484 -0.5161275 0.5107015 2.8738356 -0.039853334 -1.9555389 0.12113273 -1.7200376 -3.1519332 -0.9290377 1.2089201 -0.12921667 2.4760122 -1.2939498 -0.1752093 4.1384783 -4.5193505 2.7176554 3.3264437 -0.00040551275 0.13220258 -0.056010477 -5.310958 -1.6918864 0.006073773 -2.1849365 0.08372441 -4.2343774 -1.5246118 0.425684 3.1475482 -1.7253933 -3.3413966 0.9690215 1.820142 0.51995003 1.5372705 0.6231834 3.4211512 3.7909434 -3.0722895 1.7215567 -0.7214619 -5.1326685 0.6516406 -4.6853538 -2.1712482 -5.440857 -1.2151209 0.76547265 -0.8301037 2.3387468 -0.12713328 -2.4322617 0.084936015 -1.8207388 3.8868499 1.9663371 -5.6172547 -1.4651886 0.32336047 -1.8132094 -3.2933645 -7.8585544 -1.6134577 -2.2674906 1.1902623 -0.9510514 -6.0689826 -5.480519 -0.81341934 4.120621 1.9561085 1.2300596 -1.1079557 6.629889 1.9305816 -2.8711119 -7.7225895 1.4584221 -1.1924355 -0.64946544 4.2627373	Premnaspirodiene is a spiro compound that is vetispirane that has been dehydrogenated to introduce a double bond position 6-7 and in which the isopropyl subsbstituent has been replaced by a prop-1-en-2-yl group (the 2R,5S,10R isomer). It has a role as a plant metabolite. It is a spiro compound and a sesquiterpene. It derives from a hydride of a vetispirane.
656603	5.1745896 9.301367 -0.1881361 -3.814312 -1.5484029 -6.628038 -10.593028 2.6308882 -5.0555143 8.361498 5.6153665 -2.269528 1.362961 7.5551577 0.84563154 0.726085 8.209169 0.34011126 -7.965467 7.9822555 -7.2981205 0.13714424 -2.6800258 -8.664736 -5.318655 -1.8288107 -0.64185905 13.309789 -2.7555957 -4.1371794 -2.2207234 0.5662658 0.48561037 4.821897 3.2624183 0.994025 5.5538263 5.0084596 -2.1903698 -0.28693643 -7.061775 3.8409886 8.069245 -0.58617735 -5.2000566 -6.1313653 8.489736 -5.301569 -1.6283201 1.5499145 8.706416 -1.6920217 6.097063 -2.0006623 -0.68842757 0.31889135 -1.663097 -1.7635102 -6.4224005 0.0151865445 3.0064845 -3.2536757 -0.90650094 9.972264 0.47766995 3.7413888 -2.8820508 -2.2521436 2.2751393 1.7222877 -4.506684 6.9905453 -3.8087819 3.8012779 -0.39560965 -2.5333328 -5.13385 9.284407 5.567703 5.3134813 1.028499 -1.5595391 2.9235606 3.0683231 -2.4373424 -6.7423406 6.198244 -2.3415468 15.435453 -2.8712416 -1.0125954 -8.402623 -1.2094831 3.766818 -2.1979296 2.112268 -0.0020389408 -1.6342775 -5.0791435 0.14876485 -0.6774128 -3.648087 -5.480519 -1.8062723 1.0274546 4.136405 -3.9223619 -6.728952 -0.5444156 8.144861 -5.0267463 -3.2142408 -0.9983026 -2.5865436 5.388327 -4.842448 0.5240864 3.5955107 2.402092 3.7061744 1.4422379 -1.5347345 -5.9417105 -3.2359316 8.66695 -11.435382 8.771778 6.469519 1.0157132 5.291159 7.3468833 -1.5861642 -10.65991 5.7852907 6.2883353 4.426326 0.8031815 -2.1967106 -0.5638797 3.244441 -4.8283296 3.0932577 1.5812953 3.9462507 10.666088 -8.83184 -3.4403086 6.615111 -7.6334724 4.445515 7.6171618 -7.8223395 -8.753875 2.0250053 -0.75208884 0.50714076 2.5126204 3.4996493 5.5012374 -5.9123526 -5.787554 -1.190013 -8.978835 -3.4988546 -4.104632 -2.8378565 15.353534 5.88714 -5.919204 -3.2132776 0.33405104 -0.6786937 7.2050834 2.8959498 4.6959796 -5.467824 5.4635944 4.294467 -8.460936 1.178034 8.245103 4.0382733 -5.225301 -1.3268315 5.1985497 1.3164439 -6.688833 1.2772367 -1.9386537 2.7257814 10.88968 2.0878649 1.4020383 -5.570998 -2.5297182 -0.69443077 4.9319334 0.79396176 -0.8101806 4.806726 2.283246 -8.606265 5.030456 5.3882117 3.809811 3.3391333 1.6406782 -1.2212046 5.974559 8.604901 -0.32727003 4.1565795 -0.9341067 1.1087468 3.6583178 4.8096094 -4.4343534 -0.16523057 0.10354399 -2.3653245 5.6399965 -9.430447 -6.7266636 -3.9363873 -8.898174 -4.315082 2.6454048 -0.14713117 2.1290002 0.75121236 5.11475 9.7122135 5.828435 -1.4921155 -1.0840014 4.9133267 0.782362 2.6209013 -0.9693928 -2.1956027 -1.8505399 -5.2963214 -2.921079 1.6538463 -4.108449 -2.144618 3.5381296 1.4299386 -7.3788204 -0.3487798 1.5188985 9.46125 5.8071327 -3.8087254 -4.830796 3.6902962 5.5635724 -8.468943 0.19381008 -3.1407127 -4.394478 2.6314416 -6.070382 -0.9278054 -6.597628 -5.556033 -4.396171 -2.197032 3.1602783 5.245583 0.6204262 -3.203205 2.9477181 8.152053 13.926197 -6.9163303 -1.0474339 -0.3324566 -3.1746395 -4.822716 -10.376774 -9.552233 -8.996092 4.3686852 1.3404818 -4.5977736 2.601399 -6.3253717 3.8499236 0.800827 3.0590057 1.4075184 11.452819 -2.5044398 3.0567067 -10.45932 1.0826551 2.5476387 1.0968913 6.288958	Flutropium is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (3-endo,8-syn)-8-(2-fluoroethyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as a drug for the treatment asthma and chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist, an anti-asthmatic drug and an antispasmodic drug. It is a carboxylic ester, a quaternary ammonium ion, a tertiary alcohol, an azabicycloalkane and an organofluorine compound.
44140627	-0.34089044 8.284383 -4.596361 -1.7801758 2.2310283 -5.4662757 -9.916421 4.0998015 -5.904622 6.433054 3.8659616 -6.3968954 0.43862066 11.966039 4.10769 -5.118178 4.1309376 1.3098471 -9.0912895 5.944012 -6.9752064 -3.0098271 -2.8989043 -5.077318 -0.15721288 1.6199242 -1.4943458 6.7711577 -1.6791158 -7.0107923 -4.0516057 -0.78312445 3.5266557 4.452099 -0.8812475 4.543063 5.6443934 3.7281806 -1.7462432 0.268751 -3.1853397 2.2898393 5.790381 -4.5161576 -5.5287933 -1.4651663 7.2434053 -5.6786346 -2.316769 -1.3707845 7.774166 0.8104955 5.2076154 3.3434997 -3.7322462 0.07584512 -1.705524 -7.6881876 -4.651613 -2.2747416 4.3917375 -3.2196176 -1.1090844 1.356919 0.32806912 2.6213856 -1.9462904 0.45091325 -1.276341 2.2593956 0.04709903 3.7913485 -3.771369 0.10307242 -1.5409696 -3.5920827 -1.6169462 5.672894 6.3449106 5.335156 5.4594383 -4.637698 2.37791 1.1723571 -1.5834811 -3.1001048 3.8639672 -1.1905161 8.906109 -2.5520992 -3.344232 -6.6380544 3.003498 -1.7094467 0.06605935 2.998929 -0.07797481 -1.0079014 -7.2669497 0.24283904 -2.419702 -4.2217054 -4.425058 -2.857892 2.0545185 2.7684138 1.6353822 -3.0797913 1.0019463 4.266716 -3.7731526 -2.5636947 -5.479353 -4.083647 4.2907066 -2.2756846 3.4624054 0.5053242 -0.083312795 5.924718 4.127751 -3.2994204 -6.146915 0.39723772 6.614243 -7.796662 5.289044 6.3639565 0.9674388 3.1644306 8.2932005 0.35212922 -7.446257 -0.8887805 8.159018 4.380355 -0.64137226 -3.537643 2.0140965 3.7939417 -2.0476198 3.5730212 2.6493697 5.0999346 9.444767 -7.9480486 -3.2972305 1.0203631 -5.735979 2.3242576 9.048724 -10.014283 -11.865136 2.444949 -4.956815 -1.51604 4.0941563 3.3497717 2.2532594 -6.2490726 -0.24525495 0.4358908 -4.1046386 -2.7047453 4.9911532 -3.7199981 10.586309 1.2102256 -4.205971 -1.5093104 -0.17298089 -1.1046302 8.69632 0.15611596 5.388446 -5.5871577 6.8325086 -0.7637476 -5.8353815 0.7340683 9.741695 1.8396754 -7.200026 -5.447827 6.821937 0.99511486 -12.129947 5.4241285 -0.3753078 2.0360284 11.941795 0.4732682 -1.1200751 -4.555458 -4.6057463 -2.8675184 5.507493 1.8831933 0.07320285 0.9043677 0.22307497 -9.943922 -0.42854545 1.8977427 0.24061233 3.156692 0.99405664 -4.3625255 8.059779 2.9629085 -1.5264543 11.127325 4.3306737 0.8741126 7.588743 0.1080206 -5.625923 3.3873618 -1.4885509 -5.114735 3.4208164 -10.199757 -6.803773 -4.1296015 -8.22663 -0.46497 6.1325717 -1.5019839 3.201505 -3.3532815 3.4435313 11.356092 4.030645 -5.5749855 -0.83965063 0.17603713 -1.6261307 0.9602007 0.917638 -3.9368062 -0.72846556 -5.8240404 -6.8216496 3.0961285 -2.2977295 -4.964646 5.976576 1.0409617 -7.4068036 0.0819976 3.4244623 7.5468273 5.408169 0.73293674 -3.4697006 -0.05854313 6.7323627 -2.4078736 -0.7706332 -9.155506 -1.783686 -3.4692822 -7.749879 4.0240355 -7.05028 -2.4101615 -0.8474961 -1.4609289 -0.2559612 3.391287 1.4797281 0.82970977 2.2304282 7.658641 10.737867 -4.2362833 2.384377 5.9544835 -1.4782494 -2.9459772 -7.61333 -5.2160645 -4.4940867 7.422093 4.9498553 -2.4400442 1.5597804 -0.10647384 3.5011075 1.284111 1.9589056 2.6149912 7.569727 -1.8624849 2.620386 -5.044475 3.622427 3.1565719 2.168856 6.342786	BODIPY R6G is a BODIPY dye having a phenyl substituent at the 5-position and a (2-carboxyethyl) substituent at the 3-position. It has a role as a fluorochrome. It is a BODIPY dye and a monocarboxylic acid. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
9548907	2.8552835 7.118479 -0.31970102 -4.2433763 -2.8503377 -10.655551 -6.4999647 1.5318291 -1.3631115 7.9034863 8.635508 -5.045862 2.896946 7.899014 3.601501 -0.32671025 8.603754 -1.2171067 -12.308355 6.321808 -3.6376266 -9.159234 -6.4279537 -6.2353854 -6.5280604 -1.596955 3.0965948 12.793085 -1.5700954 -3.8773549 0.17041658 -2.0327892 0.16656917 3.9666963 9.208894 0.6861352 0.8392268 5.8574347 -0.39513728 0.029981345 -4.4197097 3.3326786 5.29252 -2.472254 -0.13508743 -2.9393291 3.2706873 -1.9903294 -3.2920558 5.5171027 8.619467 -2.9842522 3.2571445 0.5424225 2.96913 3.1682043 -7.0926456 3.6996982 -1.5338707 0.49377322 1.261957 -1.9859269 -3.1422915 8.876147 -3.038515 2.577606 2.2100482 1.1197113 4.080639 -4.042012 0.36366394 4.041076 -5.407515 2.2235541 -0.5058011 -3.3633685 -11.653875 10.19673 5.342398 7.357775 -4.2849245 -3.527716 0.05737856 3.7434857 -0.20671818 -5.3178406 -0.16082546 -2.644504 10.101226 -3.6234145 0.8162141 -2.1814756 -0.4845874 3.187357 -4.070623 -1.016768 2.8404007 -1.7954506 -6.355858 -2.213138 4.0819707 -5.838596 -8.774339 -2.5771024 6.0794806 3.0689776 -2.8754983 -7.5813007 0.8722017 4.1966796 -4.7570305 -1.3011163 -1.724802 -1.9321548 8.8601885 -5.2047424 0.21162944 3.2506862 4.945016 6.395883 2.8651626 0.037457608 -3.654013 -4.0383477 7.991355 -12.920685 8.410153 6.592568 -4.413554 3.471427 1.6908542 0.5880437 -10.5750065 4.8937054 9.818598 4.0692296 1.0101557 -4.084901 7.996974 7.3232145 -1.2815437 1.1569058 0.4719407 3.8628027 8.6278715 -9.221893 -4.037837 5.1972275 -7.0265265 -0.42229939 2.7289324 -0.49815723 -8.770065 2.235385 2.3896532 1.9412365 4.947104 4.119841 7.0165863 -6.098147 -7.991424 2.5359018 -0.8072604 -4.2405605 0.4871801 -1.2288066 13.07755 7.064789 -7.837862 -3.2519996 0.87531555 6.411431 3.8049273 0.9585759 -1.3132304 -1.5540667 6.302937 3.2065527 -3.6728072 1.1077161 1.6729081 -0.28401303 -10.42258 -2.1487367 3.4074492 -1.8537575 -7.1947107 -2.1512115 -0.098907635 -0.15665981 8.163288 3.0524735 3.027461 -0.7198117 0.2813306 2.3104565 9.579419 -0.273759 2.388618 2.9230993 0.102112204 -3.8169508 3.6591954 5.75897 3.0950146 -0.4257931 3.6040726 -0.9852137 6.8267283 4.759474 0.42055225 1.9523376 -0.8545637 -5.292686 2.245423 1.8084342 -0.03356752 -2.7009633 2.3522606 -1.673076 1.7028944 -1.3242712 -6.542714 2.6547017 -5.5193434 -1.1007003 -1.5771265 2.1988962 1.0153984 2.194695 3.3385344 5.4720464 3.2260828 -1.3065605 -1.8271995 0.98393023 -0.1875579 -1.0014937 -5.6194253 -5.5742517 -2.1578856 -1.4511615 -2.3794484 -0.48056376 0.2810067 -1.6220448 -2.5771093 0.029931486 -4.2801313 -0.38408744 1.7563343 4.4659014 -1.8800936 1.7676371 -0.33876306 1.9492699 3.5402303 -6.888211 0.40708047 -0.059119746 -3.7969546 -4.110147 -4.034503 -2.5189865 -6.23716 -1.0057888 2.718341 1.2099656 3.2639878 0.4772418 -1.0297662 -2.5293748 -0.67073804 6.523148 6.3640695 -0.22622947 1.5485063 2.9656785 0.45201385 -0.53633076 -9.850476 -3.9962137 -4.0831137 5.3776283 1.3120278 -5.7943926 -1.2956781 -3.180235 6.106296 4.185871 2.0391417 -1.7142166 9.815425 1.5034564 -0.759565 -7.8385434 2.5960412 -2.3500276 3.3508399 5.1483216	Luzonial A is an iridoid monoterpenoid that is hexahydro-1H-cyclopenta[c]furan substituted by hydroxy groups at positions 1 and 3a, a 3-oxopropen-2yl group at position 6 and a trans-4-coumaroyloxy moiety at position 4 (the 1S,3aS,4S,6S,6aS stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cinnamate ester, an aldehyde, a cyclic ether, a secondary alcohol, a member of phenols, an iridoid monoterpenoid, a tertiary alcohol and an organic heterobicyclic compound. It derives from a trans-4-coumaric acid.
86290115	-3.1451766 8.892792 -4.532097 -4.9801016 4.3028417 -8.056743 -15.5152645 2.7714882 -4.576172 -0.7274265 8.192919 -8.194619 0.058150142 10.452316 2.996702 0.6868457 0.52533555 3.0520682 -14.718277 6.2012496 -9.034563 -2.240054 -0.77383244 -8.602973 -0.83104736 1.7932477 -4.3835487 10.809888 -1.7706789 -5.7857475 -1.6624001 -3.7701638 8.054208 4.881166 -0.6964121 6.890534 5.788185 0.8445255 -1.3357742 -1.9001622 -5.3113976 -1.8090692 4.434652 -5.4937634 -4.5141516 -4.3310137 11.587264 -9.634465 -1.5167241 1.3801982 7.2617044 1.33544 10.254446 3.4841413 -0.45112383 1.5679797 -4.377147 -6.5321836 -7.664795 -2.0418644 -3.0720625 -2.2114546 2.5866983 6.9428616 -2.7233658 2.2580156 -0.33930942 1.9734242 -1.7486255 4.1929626 1.2807148 8.319994 -1.2002376 -1.7287575 -5.6696625 0.8296026 -4.179204 8.068352 10.732238 10.696471 3.3774042 -3.1144438 3.301294 -1.6949573 -3.96633 -0.7485918 3.4349134 2.7257726 14.245655 -1.5433776 -4.7175074 -10.515292 1.4876674 2.8239174 -0.4167 4.9381495 -4.5616703 2.991038 -7.8978105 1.2632787 0.45127833 -4.2864523 -9.237823 -5.765891 3.1462424 -0.026462212 1.2009206 -2.8778386 0.4056414 5.1503057 -2.69748 -11.142719 -7.6765366 -5.191461 6.831259 -4.5358 5.7572823 4.134741 -0.4680453 7.238308 5.4258184 -7.9108977 -8.306674 0.84937197 8.098663 -7.6178346 9.38103 6.34388 2.7824788 2.6941679 6.6604753 -1.0729856 -11.519738 6.9734244 11.695971 4.1858582 -2.419959 -4.325303 3.853512 4.6185193 -0.6578968 1.9410644 1.3800815 0.98519504 10.009936 -14.270296 -2.9708545 6.6278586 -11.708867 1.6437788 11.786995 -4.501659 -11.837608 1.0782307 0.8018468 0.08711389 8.619042 1.3510201 -0.83793795 -9.909484 1.0291001 -2.0661488 -10.923802 -6.55727 2.4670947 -7.962882 17.897299 4.984741 -2.3393881 -2.0018723 -3.1686118 -3.6074479 11.444173 -3.7092102 4.951904 -7.9987946 4.7431264 -5.3211923 -6.933081 -1.0889808 8.697827 0.59534043 -4.973503 -5.7801247 10.184524 1.021662 -8.320411 4.8829517 -3.9373329 -2.116158 16.421873 -0.90073764 -1.048651 -3.6438353 -5.7808986 -4.8700676 1.2435862 -5.455367 -3.560539 -4.293387 5.8294296 -13.264635 4.6721 1.8629504 2.3922417 3.877269 -1.1664679 -3.629292 9.324479 0.88319355 -3.1513293 9.400021 5.87948 5.2751822 4.5437584 2.7967124 -4.1257324 3.3352897 -3.8016708 -2.209299 7.648753 -16.594482 -8.239403 -5.2848396 -8.22184 1.4446596 6.7249904 -10.084978 3.525433 -5.6737413 4.8450513 11.11407 4.7039113 -0.8051645 -2.2115338 0.45590478 0.8385926 2.766572 -0.5270521 4.802545 1.3798578 -10.167275 -4.3295627 2.9051285 -0.3600325 -1.3956931 8.148292 1.230681 -7.93451 0.66721 3.9198494 7.129596 7.554374 -4.4095798 -7.231 -2.2639341 4.83289 -2.8848498 0.3135074 -7.957573 0.25854257 0.35314953 -5.334713 6.8320613 -6.1521993 -3.0762737 -3.6049519 1.2917264 0.84454954 6.802033 2.6197112 -4.167099 2.655416 9.843529 17.973768 -7.0073605 4.7773995 5.7558956 -6.2470803 0.60928416 -7.937684 -9.982727 -6.4066224 8.16427 3.4687614 0.16547364 5.347936 -3.7831287 1.7702496 -3.0518303 3.1525583 6.776771 5.0038514 -9.009299 6.441737 -1.8850336 0.5509887 6.074502 -0.023863971 1.4470847	(S)-sertaconazole(1+) is an organic cation obtained by protonation of the imidazole group of (S)-sertaconazole It is a conjugate acid of a (S)-sertaconazole. It is an enantiomer of an arasertaconazole(1+).
122198230	5.429105 6.203889 -3.2856953 -4.2230964 -6.039351 -9.888738 -5.229701 0.58420104 0.9232293 9.818827 7.0043025 -10.273428 -1.3853015 10.634759 1.3737583 0.1560184 6.9988503 -2.8938677 -10.194559 6.42718 -11.170449 -10.849619 -10.589995 -3.8912244 -9.750656 4.254662 1.4637758 17.226646 -1.8392037 -7.7115455 0.19647068 -0.27349716 -1.9884819 7.6540146 12.076802 1.8827784 -3.090581 5.071881 -6.945911 3.8775868 -6.001033 -0.32314667 10.438105 -1.6500926 -3.5593152 -3.696279 3.3540957 -1.3559155 -2.8844693 6.9936705 7.7095838 -3.5551076 6.0561953 0.107395545 4.11992 4.6008654 2.2801878 5.081027 -1.5422573 -0.37344986 4.774987 -8.775088 -2.971313 9.997241 -3.3165255 -0.42671603 4.203647 5.50697 2.4016855 -4.6986637 -3.5168908 3.8737283 -8.072481 -0.9248481 3.2003584 -6.4379787 -4.272075 10.09125 4.1368847 5.6457477 -4.148812 -3.0276756 -1.8565032 8.677716 3.275084 -8.605473 5.5453877 -2.1932309 15.003984 -5.1954474 3.5056663 -1.4480357 -3.0463905 1.5718999 -4.386782 7.3853827 -0.9443717 1.3981516 -4.7979407 -1.2410849 1.0184013 -8.693106 -10.547378 -0.6388213 3.8534045 3.7266245 -7.893173 -7.659903 -6.1003957 9.374475 -10.485694 0.9670934 2.2011652 -0.063342616 7.584791 -5.896222 -0.527656 -0.08253835 7.3163905 9.182168 6.1473927 2.9753056 -5.7190766 -3.1061702 7.1367207 -12.598156 12.242176 8.332425 -5.428799 7.9519544 8.443601 1.1933563 -10.813919 1.497773 9.645405 2.8135319 6.3122716 4.7197876 11.564038 6.59524 -7.735778 1.6110239 0.6699892 7.203383 2.5614202 -7.3065944 -6.4601073 5.334693 -4.4913096 0.123526424 -3.482964 -3.7601733 -9.654273 2.4260945 4.6929827 -3.295134 8.114725 4.973111 7.0984426 -2.81178 -7.765756 3.8377302 -7.501769 -7.006374 -10.701426 -4.628955 9.289526 2.7596326 -7.0614133 -2.04403 -1.2890811 6.21377 0.9728718 2.9548545 -2.626799 -5.681815 2.6060927 11.175129 -5.197379 -1.6714714 -0.1276952 7.2072988 -9.303928 -0.56566274 5.9522905 0.9140314 -3.0709229 1.6562021 4.1058464 6.447064 8.902075 10.108426 5.681423 -7.1956096 -0.0044217706 2.026336 8.165672 1.9721264 2.4175954 2.7106962 1.2359455 -0.8313969 7.6710033 8.67563 4.65625 5.0614524 4.5640216 -1.2065642 3.2132936 6.332689 -0.5949931 -2.1862757 -5.1726174 -6.0865273 1.9742918 2.7801058 -0.6004424 -4.1461654 0.0020783618 0.30217886 4.32201 -5.940223 -5.5636206 1.742247 -3.9560554 -7.579651 -3.7134533 1.4579504 -2.4668827 6.0460067 1.2681148 0.88288784 3.4004502 -2.9085948 4.2207675 2.4396071 6.316508 -0.49817318 0.07684246 -8.424109 -6.1742377 -1.4587474 -4.402351 2.2362888 -4.0676193 -1.0263126 -0.53078634 4.919381 -3.438544 -5.080995 5.738257 2.152685 -3.1672976 4.3992233 -1.4027174 6.5618434 6.784152 -4.09271 1.124601 3.362567 -5.4888577 0.7989827 -4.392428 1.619862 -4.433585 -2.0064423 2.6853452 -2.3168504 6.2941403 -1.8604103 -1.9145541 -2.6647463 -2.9013965 8.804966 9.99205 -1.1358654 0.31446585 -1.8036802 -1.5553713 -8.725215 -10.992078 -3.6729493 -0.46319744 1.4244213 4.1093316 -7.3756866 -10.963366 -1.9570639 10.218494 4.066508 4.76353 0.39891943 13.272122 -2.0429792 -4.9355707 -13.346054 1.7519956 -3.1205254 2.5549502 5.313124	7alpha-hydroxy-3-oxo-4-cholestenoate is a steroid acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-4-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a conjugate base of a 7alpha-hydroxy-3-oxo-4-cholestenoic acid.
121225555	-4.0779705 8.046842 4.703082 -2.141485 -0.8184467 -26.27092 3.7959962 -0.19458264 14.666328 6.4250956 0.24966133 -5.740379 -11.255141 4.393064 5.121799 -4.2581935 5.76906 -11.808896 -27.320322 13.851302 -8.420706 -20.219854 -14.825923 -7.5271387 -9.984946 2.8453035 5.081862 7.8010197 1.6599209 -8.157946 2.3339398 -3.5586596 4.2518835 12.033636 20.280783 1.5967958 -6.20635 12.665314 4.4104033 2.4724517 -13.162227 6.2768965 -1.8084853 1.3359742 -4.211738 0.12960945 -1.0113276 8.74115 -3.0715895 25.929848 10.719176 -4.0884023 13.419137 3.9345963 20.44294 0.19200484 -4.3929567 12.603335 -4.931643 -2.7996888 7.0243134 -8.623084 2.1029828 6.033279 -9.535526 1.8580045 7.390938 5.1531825 -0.3889071 -8.976208 2.1214094 6.553901 -15.743674 3.4625492 -1.9791274 -9.638868 -23.58554 12.3772955 0.2101968 3.507069 -13.837874 -11.366354 -8.107324 4.3330946 8.1556015 -4.483979 10.076496 4.7301807 9.976776 -2.9021459 -2.3458462 0.54208857 -1.4062535 7.475468 -4.21021 -5.127454 11.911943 2.91166 -0.5313928 -5.38922 12.988144 -2.427015 -17.963568 -1.3650751 10.485406 3.9476614 -3.9054265 -0.01968215 1.8254648 7.4376388 -10.52659 7.1880093 3.4858768 -1.7796521 18.52257 -12.465004 -4.0498953 7.737055 13.133436 10.819254 11.732285 3.2135842 -13.287373 -6.15973 9.695553 -23.940685 22.20657 11.483086 -15.336828 10.746477 0.8933531 6.652941 -17.807024 22.20341 26.561838 5.4741116 6.1516304 -4.544873 23.091091 17.33104 -9.030332 -1.5129273 4.2870784 7.511516 28.11907 -12.13529 -8.881936 21.021023 -15.120418 1.8711908 9.612402 5.2378883 -12.468763 4.6450295 1.7448953 5.641944 23.884907 11.779875 25.12086 -5.9833865 -25.49345 1.2334138 -11.820078 -1.6229675 7.3305693 -5.4179587 34.839233 10.864636 -16.545444 0.18436535 9.920143 14.140788 11.102751 -1.3892918 -3.8137774 -0.4442081 18.160666 18.40973 -4.065745 -3.6416278 -11.65872 2.890256 -13.533759 0.85548586 0.81283474 -4.832513 1.833596 -9.372628 4.847773 -0.14123368 10.344488 7.1821356 4.3722677 8.553828 -0.19382618 8.614667 3.9786415 1.93839 2.5950372 2.4405303 -0.9043065 -2.7712574 6.9206777 18.526821 5.302599 -0.8890219 -0.16573277 1.7669567 0.32270244 10.336475 1.8793536 -3.4876482 -8.652935 -4.030076 -4.620988 10.798726 -4.3717237 -1.3446745 6.19977 -5.8172016 -2.0332236 0.14115462 -3.5205956 12.619757 -6.120874 -11.766856 -11.039703 5.104611 3.6151571 7.0724626 -0.8784988 4.2635293 1.5511937 1.1412413 -1.7757704 2.640407 12.397868 -1.8918374 -16.847185 -7.4759817 -2.528649 -0.66886616 -1.4997463 -4.0785437 9.947583 1.7553976 3.131916 -7.45283 -4.4542837 -2.9917178 5.843834 4.6006856 -8.281833 7.847738 6.83167 10.583148 1.6419426 -18.641155 -6.4974446 4.551815 -7.499474 -8.702685 2.997665 -1.876913 1.5026326 -4.229683 8.074329 8.400814 14.579607 -3.5913966 1.1756613 1.0301589 4.2138047 3.817777 18.866255 16.509565 -1.9247 -8.533704 8.420964 8.774093 -1.2926067 -2.571325 3.8407884 0.19449176 12.702478 -11.883434 -6.832997 -4.159011 15.272214 4.097878 10.3137 -8.745621 22.003834 -3.0588512 4.472987 -21.344206 -4.0501356 -4.992538 12.210799 5.086276	N-acetyl-beta-D-glucosaminyl-(1->4)-[hyaluronate] is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy groups of N-acetyl-beta-D-glucosaminyl-(1->4)-[hyaluronic acid]; major species at pH 7.3. It is a carbohydrate acid derivative anion and a polyanionic polymer. It derives from a hyaluronate.
6454188	5.9433002 9.914558 3.1927502 -11.003889 8.42874 -7.8276944 -4.471726 11.342297 -7.8550944 5.753007 10.590831 -14.364399 0.4205523 -4.248692 -3.8113163 -6.1962304 -3.636349 10.266742 -17.968208 -0.24530384 -11.533265 -6.4641433 -1.8540504 -23.59065 -6.1283073 13.926671 -1.5348597 16.524134 -11.131311 -8.759778 2.4125075 -6.502361 -1.9457687 10.458334 13.358194 8.919449 -9.195145 27.16487 -5.8865476 8.436472 -5.767864 -15.620492 -2.9019606 -6.089684 -18.959366 -0.991603 -3.0635476 4.9174185 -0.02179145 11.395668 13.19935 4.826842 10.064854 8.55533 8.87947 -14.945913 3.1941395 -3.7473845 -1.072344 -8.538486 -4.6367073 -18.964182 5.6687484 24.327677 11.5092745 1.0494417 -1.2666075 -5.4539723 7.2539105 -0.7193123 -1.1821946 -2.450649 -9.314538 12.290021 -4.2016206 3.4963558 -3.3239932 13.2915745 2.2557638 3.292737 -12.562119 -3.239125 0.91541046 10.358749 1.6626824 -0.7720749 9.131743 7.4571366 25.837502 -10.604865 2.8310611 10.913683 9.866951 -3.8904736 -1.3366189 -2.1644635 5.062802 -3.4603155 13.671601 15.622731 12.221332 11.425756 -8.461456 -1.7192075 -16.077803 8.032161 6.8396873 1.234626 6.518702 20.068989 -11.033062 9.29727 -15.884997 -1.6158382 5.9188395 -1.8249474 -3.6002855 4.5729027 11.084453 16.962093 21.922039 7.3706193 -18.721422 -0.3698894 7.1048174 -28.763123 16.759619 19.497198 3.2761946 13.452075 22.061447 -13.499152 -7.9358454 11.965267 14.789321 -3.3475182 9.373393 6.6186914 25.214552 0.5553532 -12.45136 2.7872598 -0.039066523 8.399034 21.673262 -26.955992 -9.399065 25.287308 -17.911222 4.232196 9.252438 2.7469258 -10.616155 4.3116865 -12.080432 9.785985 13.511856 22.312304 27.312887 -2.1490238 -17.153845 1.6253461 -15.526781 -12.812905 15.337716 0.9285388 13.442388 15.646849 -9.737809 13.746287 11.423082 16.71035 -1.0149472 -1.7897781 -5.364032 -3.9937387 27.50045 8.530508 -21.132038 -23.977623 0.7196417 3.090116 -7.8339376 -0.076667964 14.271051 9.903794 0.19288793 0.47667927 9.770946 13.986664 5.2285295 23.662083 -5.5939107 -1.2126322 -2.286351 2.889193 -0.52485466 11.850936 7.242889 2.7657788 -15.869103 -3.2659864 7.491809 8.105979 5.8009467 -11.835977 -0.48251003 0.44076943 -1.8770891 3.5438735 -9.417827 -4.2693467 7.8337398 -16.485193 -2.3456435 0.66452765 -12.267667 0.07376093 17.083637 -5.2147155 -6.531207 7.8605595 -8.837001 8.529158 -33.17335 1.0253565 -10.47815 -0.95293546 -10.065468 12.004665 -0.30851257 5.712498 -10.886398 -7.871792 0.39759657 1.5087327 22.908907 1.315425 -7.91792 2.9023626 0.85584897 -4.5593495 7.5752745 -5.5296535 9.256981 5.389709 5.2375712 -5.970811 -5.1185613 12.936734 9.092944 -2.3209686 1.0434115 2.1552885 2.2291503 -4.093092 7.9883146 -18.86166 -11.605251 -6.775273 3.2460237 -9.05384 -0.18364023 -9.12121 16.065813 -2.6962254 1.1454066 -11.596117 12.011251 -6.1899447 -9.928815 -5.3783655 4.957989 -0.7827091 6.192884 22.661568 -8.139948 -14.306004 12.933003 -5.2742805 -4.620499 -7.305818 -8.568375 -6.3671484 17.402191 3.9264174 4.551506 -2.7243922 10.5473 7.844793 13.435777 3.5831795 11.585294 -1.6087438 9.986981 -13.942644 6.4346824 0.9313871 6.6289325 11.2158165	1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine is a dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl and the glycerol core has sn stereochemistry with the phosphoethanolamine unit at position 3. It has a role as a microarray analysis reagent.
135398612	1.1415272 12.0504875 -3.3083763 1.9789877 1.2082386 -7.836114 -1.6268356 5.7072716 3.7682524 2.715141 4.8210783 -6.0897107 0.0064926594 9.006457 -0.04145422 -1.175968 2.0492175 2.304662 -13.318165 6.5839624 -6.6434054 -5.9014387 -7.5549335 -2.802047 -7.6660857 1.0691386 -1.3790373 4.4342346 -1.6437799 -3.1479778 -0.36591282 1.0547117 4.0333467 6.9762216 8.061005 4.457759 1.6507732 2.7815843 -0.7870934 -3.9979005 -0.78920114 2.3036685 -4.452875 -5.5012813 -6.702267 0.11046441 3.9335132 -0.11240092 0.12956205 -0.58634794 7.5561337 -2.8191514 2.9175858 4.983184 4.2185273 -3.5808463 0.7202071 -3.8133707 -6.99845 -4.332775 0.499543 -0.940997 3.9557226 6.4799533 -2.8150957 0.114660636 0.8217536 5.0926766 1.7165366 1.2873913 1.8698641 3.5674982 -10.3937025 -1.1148367 0.5839545 0.2720674 -6.3488994 6.491186 5.7409916 4.758397 -0.039794505 -6.3339562 1.7538563 2.9050045 -2.9592705 0.2524032 6.747752 2.7756977 6.253813 -5.53518 -3.5511062 -1.9581382 3.1656694 -0.72403264 -4.8617673 4.2295513 5.6031976 -4.036706 2.5078125 0.48030123 4.170046 0.014284944 -8.459385 -2.4867818 3.409068 -3.140878 4.1833787 0.75170577 1.2933325 7.036533 -5.8269525 -3.8149664 -4.2555456 -2.1034791 9.544437 -1.4877547 0.99656403 -2.360021 4.698226 4.907236 6.237304 -0.7696681 -15.908507 -1.2236578 5.7019467 -4.8498173 12.294743 4.195197 -0.070449896 8.800152 5.7751865 1.4275851 -9.803551 5.089237 14.723853 -0.1212886 7.7336407 0.6103642 10.209387 8.944201 1.3487352 -4.057964 -0.7023815 7.8248234 8.743195 -3.8763657 -2.7050421 11.172819 -8.634205 2.0259852 6.998067 2.7142255 -17.260094 -1.5901799 -2.4283621 0.6139726 12.668485 6.8293004 4.8458934 -7.302723 -1.9102638 0.9328741 -13.204457 -1.6380843 3.9164455 -7.4836383 11.35553 3.0384085 -3.4747596 -2.3595784 0.99473214 0.5373717 7.195557 -5.76806 0.89389247 -2.7044172 8.232847 2.8336709 5.5961256 4.455252 -1.7616321 -2.595943 -1.6172247 -3.1513703 7.770532 -3.6616697 1.0897131 1.338879 3.331393 -4.0588794 8.282209 6.4471354 1.8031586 -3.8944058 -5.08508 4.2685065 3.05466 -3.5503514 -4.072379 -2.2439072 -2.3893166 -6.876865 6.7585 6.7445707 3.5937395 5.220732 0.6955492 -3.2745543 6.3057246 5.512769 2.8276849 6.4464035 2.9214928 4.631639 4.430889 2.8982368 1.2272104 5.4220753 2.26739 -0.42350516 -1.4464358 -12.459773 -3.3434844 2.0872135 -7.514251 -6.3382792 1.1678603 -5.195615 0.60065895 -4.629409 -2.2812517 5.4679875 -1.0750632 -0.8162542 -1.371325 -0.956821 6.1713943 -1.9254646 2.814551 -1.5054502 3.472457 -5.1831408 -3.386972 -1.7466006 3.7648606 -3.8422637 1.2729694 -0.7974858 3.2699034 0.35950422 6.074767 1.3747735 2.1494918 3.4572182 -0.965443 3.7264915 1.3281637 -9.812414 -0.3270814 -1.3101377 -2.2683783 -3.9184935 -5.3395905 2.2483983 -1.785218 -1.0645796 2.101822 -0.35580814 1.4886723 -0.30272672 0.64133286 5.382777 2.761473 -3.5688746 7.61547 1.7450738 2.5491736 -5.6147213 -0.4098383 -1.1766675 1.4130557 -5.5943303 -3.900282 1.394172 4.415803 -7.3430247 -0.35795578 -0.53052884 2.4647946 -4.3469996 0.50239307 -4.817893 5.8368907 -3.8158665 0.4216039 -3.8349426 -1.9723811 2.141032 1.3428936 3.4032257	(7,8-dihydropterin-6-yl)methyl diphosphate is a tetrahydropterin that is the O-diphospho derivative of 2-amino-4-oxo-6-hydroxymethyl-3,4,7,8-tetrahydropterin. It is a pterin phosphate and a tetrahydropterin. It contains a diphosphate group. It is a conjugate acid of a (7,8-dihydropterin-6-yl)methyl diphosphate(3-). It is a tautomer of a (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate.
62302	-5.584818 4.98683 -8.447522 -1.0670847 1.1019711 -14.0971 -8.988482 4.1368957 -3.503611 6.5872707 8.546463 -12.73091 -0.93041515 8.577773 6.6644406 -3.9679644 1.7614386 -0.2378465 -16.004444 7.2140403 -9.592728 -3.0071697 -0.3599379 -7.7980523 1.4829187 -4.379749 -0.8218827 6.992541 -9.355564 -7.417077 -4.66286 -0.1671452 2.6871557 9.153833 -1.7985 8.488064 0.23561502 4.0538282 -0.26592728 0.24484977 -3.7679448 3.9300895 3.2537284 1.3775575 -6.686105 -2.213089 12.531297 -6.557841 -6.0328927 7.243224 8.115842 4.27349 6.546384 5.8261533 -1.3682871 2.6820838 -10.263793 -2.4913514 -6.284642 -2.4455013 5.2629633 -1.6835482 -1.0529783 -0.21078101 -7.992102 3.738423 2.2733407 3.6147985 -1.5950128 5.629279 5.2876267 -1.5843989 -1.7423118 1.0089077 -3.6165483 -6.1281247 -8.5008135 8.129942 13.509428 13.326277 4.4450645 -9.157911 -0.38404584 4.9132667 -3.149825 -2.5604882 -1.9873255 2.9660223 9.760625 -3.1581132 -1.1036912 -7.4458804 -4.8441095 3.8725936 0.53424925 3.192213 7.997262 -6.070917 -8.17822 3.2735715 -8.499186 -1.5516362 -12.0600395 0.33676156 8.031793 -0.822634 -1.8525048 -4.9321675 1.4147863 4.291703 -12.621883 -1.1017256 -3.2633271 -6.6400485 7.8197236 -2.562388 6.4639645 3.5032876 -1.1240902 12.443183 3.4472811 -3.3971992 -9.013895 -9.010884 10.912801 -2.4734626 10.129589 5.4063234 1.1156019 5.333344 6.7184887 0.16065808 -7.2282796 5.4611483 6.5047436 -0.21402952 2.9383898 -8.507055 3.9340515 6.97487 -5.4939113 -2.4919703 0.823264 1.5067568 17.839775 -3.5997286 -7.815063 7.3402777 -6.883338 -0.75114036 13.88607 -11.13047 -7.2230263 -2.1664622 -1.7378011 -0.65451896 6.86407 -0.41829467 2.0944622 -4.3703723 -1.1603811 -1.7628524 -11.440766 2.714695 7.412171 -6.773256 15.692748 3.4776502 -7.5227485 -7.3266788 4.6192822 -0.9001921 11.448961 -1.3534913 2.7272606 -0.09084066 11.388692 5.1777015 -6.427756 1.2166076 6.662964 4.136776 -6.549732 -2.358906 4.5308495 3.1091042 -6.7393208 4.6390934 0.50945437 -1.0948588 13.364264 1.1461023 4.443637 1.0224941 -7.601478 -3.120411 6.315966 0.2268609 -1.2842706 -3.5500002 -2.8892515 -18.967793 4.5245795 7.5207443 3.254873 6.0935907 2.4833477 -3.692754 11.161995 8.152625 -4.194571 10.439349 2.7782297 6.508727 7.417155 3.7188358 -1.8166807 2.1179483 -3.8148367 -6.312185 -1.6725318 -13.209722 -10.592592 -1.0154759 -8.245666 -2.9734368 8.71711 -1.5655383 4.1425743 -2.809439 2.2708886 14.620083 1.399275 -0.26626894 -3.7614253 1.7738042 -1.0674884 0.99728596 -2.242779 -2.275799 0.81891274 -9.651786 -5.342772 2.0838203 -4.1832585 -4.085555 11.239212 -3.1119707 -6.0749116 2.261217 2.9075568 10.159006 5.972998 -0.1544967 -9.841328 0.7417102 4.13088 -6.12713 0.92009866 -6.6159787 1.2366997 -6.1779776 -4.141452 5.0263267 -9.480138 -4.537815 -1.6527817 5.269874 -0.19550341 8.137104 2.7134106 -3.2912192 0.09177959 14.920383 14.961527 -6.652842 3.8193579 4.132636 3.1877365 -2.528257 -11.932424 -9.824554 -4.0425344 10.283217 11.580132 -8.813576 8.522004 -1.1802835 8.766517 1.5154467 6.535818 -4.943854 12.067381 -4.7561097 1.1091512 -5.791491 1.9862119 2.91695 6.732815 5.370993	Tartrazine acid is a pyrazoles which is pyrazole-3-carboxylic acid substituted by an oxo group at position 5, a 4-sulfophenyl group at position 1 and (4-sulfophenyl)diazenyl group at position 4. It is an azo compound, a member of pyrazoles, a monocarboxylic acid and an arenesulfonic acid. It is a conjugate acid of a tartrazine(3-).
66418	2.9593368 4.5818825 -1.4360012 -1.3835818 -1.2962501 -6.5176835 -4.6934023 -0.07991485 1.3899868 4.9317446 5.105634 -5.236292 -1.4848864 10.47621 3.3991456 2.1818004 7.978539 -1.2951617 -8.9479475 5.793578 -4.678283 -6.6750455 -4.4012113 -3.4237976 -4.0020633 2.5094786 0.20055056 10.644204 0.5050826 -2.699477 1.0554128 0.31924716 1.9465779 4.8884172 6.739841 -0.74270487 -0.33093992 3.561354 -2.181608 -1.4723485 -6.4881225 2.1484687 6.5901165 -2.1359603 0.4872062 -3.3166015 4.2205815 -1.9107741 -1.3031695 6.283316 4.178443 -3.522854 3.9439266 -0.20962393 2.0757127 4.713602 -3.0863366 3.7574966 -2.2697656 0.48069447 1.5933009 -3.0721138 -2.820169 6.341526 -1.8709908 -2.9180272 0.7420382 3.5422547 0.12375003 -2.7441542 -2.2678695 3.6697562 -2.2184405 0.39851555 3.0754912 -5.1317906 -5.3512354 8.710846 5.3650737 4.1456842 -1.1065571 -3.0767052 -1.0445766 3.542522 1.242479 -5.0864983 3.5514243 -3.8037431 9.984094 -3.7895517 2.955245 -4.3122325 -2.922684 1.2429626 -1.2251418 2.2222133 -0.10179898 1.2219226 -4.8626018 -2.460711 1.4493669 -7.3559256 -7.9970155 -0.5789757 8.215451 3.271427 -5.2166133 -5.809366 -2.4733994 4.9360046 -5.841698 -0.02694504 4.5539584 -1.2555323 8.386953 -7.097783 1.1038557 0.3886196 4.463954 6.2206407 2.4595256 1.8243299 -5.084095 -2.8051317 8.292777 -9.272753 7.2036896 4.523076 -4.800079 5.2858863 1.6215755 2.3385828 -9.202662 1.9252118 9.302936 4.702649 3.036969 -0.002880985 5.0665226 6.8434715 -5.256105 0.238603 1.1133301 3.6085773 4.1223397 -3.2324872 -4.9419475 3.6474035 -5.975978 2.1773973 1.8844068 -1.530264 -7.854251 1.5861713 1.4131942 0.15238279 6.9389305 1.9677936 4.2017865 -5.566291 -6.224402 0.23506244 -5.224005 -2.3825696 -4.829642 -2.036654 10.160222 2.821504 -4.261098 -3.4948356 -0.7381151 2.2537017 3.6829886 -0.02478449 -1.0461739 -2.3680036 1.0024537 5.330307 -2.9615715 4.042609 0.54566115 2.604136 -7.6145167 -0.64507645 4.5855474 -1.7804711 -2.1213787 -1.8679701 0.09780799 1.9919264 6.815438 2.1051226 2.6937816 -3.1888676 -1.012096 2.190491 4.796897 -0.57491255 0.7924819 2.0230787 5.039392 -2.2596724 4.382359 4.3026447 4.3822384 2.749929 0.7906872 -0.8314856 2.2754352 4.7894316 0.48073274 2.1850352 -3.3190594 -3.1426675 2.4703434 3.4997475 -0.29441604 -1.5947257 -0.91786504 -1.8443553 3.9599 -7.5486436 -3.8371074 0.20325828 -1.4376743 -5.6923623 -0.6576698 -0.85107154 0.99500704 0.4209378 2.1835995 2.2824848 4.2945805 0.17509425 -1.5397015 2.7590563 1.8620405 1.6497961 -1.6112955 -4.8202662 -4.2213054 -3.984163 -4.517115 2.5803676 -2.4642518 -1.7470814 1.3120176 2.4599257 -2.044799 -3.1031446 1.7856084 3.8649952 -1.1298381 2.475695 -0.3784526 4.5187206 3.9873412 -5.538487 -0.28985044 -0.26263016 -5.3257103 -0.22622961 -4.084047 1.158697 -7.1724386 -3.9739466 0.7293914 -1.0481725 3.835815 1.6049346 -0.20380248 -1.3856294 -2.0809925 6.872625 9.166069 -1.5841306 0.5696316 -0.22046712 -1.5625553 -3.568933 -7.153861 -6.728755 -1.0672678 2.420505 1.4603454 -7.3953943 -5.4669185 -2.360825 7.886273 2.8095305 -0.27181852 -2.3370812 10.505645 0.42989272 -0.6959226 -8.407302 2.6945348 -3.274375 2.273793 4.9453945	15alpha-hydroxyestradiol is a 3-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 15. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a 15alpha-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a member of phenols. It derives from a 17beta-estradiol. It derives from a hydride of an estrane.
13964946	-0.7791821 4.2727847 0.34916306 -2.5412872 -3.9509475 -4.619063 -4.97785 2.8057342 -2.1975608 2.9847355 6.2909245 -5.1734014 0.16798216 7.4107223 0.5429437 -1.0072315 4.353454 0.9564205 -10.458426 2.8877435 -5.6434875 -3.0555646 -2.3569252 -5.46746 -4.424764 -0.64709246 1.6014386 7.6898108 -3.4362075 -4.0072675 1.6118189 -2.456218 0.54218566 4.9269943 4.6222067 5.926267 3.651508 1.7760065 -2.9554763 1.5310947 -1.4808103 -0.93253475 -0.08767082 -3.45533 -3.1128068 0.76164514 5.037233 -0.18809094 -0.8987544 4.2544184 5.211353 0.49415416 3.7335577 0.91129345 0.9379736 1.371071 1.025 -0.9881882 -1.7925764 -2.6518795 0.7067188 -4.4918222 3.9405398 5.756159 -1.4485312 -0.5899157 3.2952974 1.0240222 0.6048947 -0.17248124 -0.17072159 4.709222 -2.954793 2.1898592 -1.6475133 1.5527072 -3.9704394 4.0718255 4.2343054 3.897882 -2.3795974 -1.1232916 2.2656984 2.9645464 0.8252218 -3.53933 4.072067 1.7049809 8.0557165 -2.2484765 -1.9820026 -4.362289 2.0859122 1.2356577 0.852163 5.178377 0.5752577 3.1262074 -1.2980024 1.2351183 1.0447888 -0.49048936 -2.4654415 -2.8124073 -0.0047813095 -1.4245827 -2.6472983 3.545969 1.7363838 3.8243253 -3.734543 -6.0111947 -5.6303334 -4.0532107 2.1609774 -1.3366027 -1.9155686 2.839504 2.4201086 4.563578 1.7802572 0.49987096 -3.3346694 0.07670683 1.0244882 -4.926563 6.099749 6.5612564 -0.8892914 3.9697223 3.5691414 0.18091877 -5.8347826 1.4569856 5.135359 -0.7392967 -1.2986877 0.95120835 6.9027233 2.6892805 -4.085393 -1.0119635 1.6950551 3.5497217 7.760487 -8.778589 -2.504393 4.9992814 -4.5102735 1.5017943 2.8996181 -2.2303843 -9.812723 2.8705592 0.27629128 0.47750163 2.7455468 3.896234 5.318812 -3.3999689 -1.8864824 1.3742938 -4.173365 -4.8565993 0.73394555 -0.6281904 8.02889 3.399962 -1.3629704 0.2869401 1.1910847 4.1961484 2.586728 -2.4749475 -0.50293416 -1.5226982 6.730687 4.5426 -3.6045015 -1.995991 2.8522832 -3.3190207 -3.908143 0.8463359 3.581231 -1.935211 -1.3858253 1.3670436 0.95551544 0.7942383 4.514846 2.2826138 0.42273206 -2.5438595 2.335928 2.4795465 0.04280013 -2.3313754 0.013110854 0.38115168 1.8640709 -1.0861635 2.4185126 0.93218327 0.94595206 2.598216 -0.728542 -2.5802164 4.48053 0.9118474 4.195943 2.5346096 0.71557224 2.8236635 0.13595892 1.9537085 -0.53696334 3.0005455 2.1661038 -1.274368 1.4581609 -4.1599407 -2.035128 0.4860933 -6.436095 -0.7734848 -0.34600386 0.18126932 -0.25513455 0.14298265 1.6307681 4.6244016 0.3067537 -0.13394618 2.0268722 -2.8087702 0.8107657 1.2429588 -1.3810539 -2.5182219 -0.071772605 -1.8523159 0.40436947 -2.267157 4.431145 2.4592915 -0.9593778 0.27254528 -3.8155367 2.5912352 4.3431683 5.7841682 4.599051 1.7738211 -2.3767114 -3.0189223 1.4489717 -3.6100543 -0.59133565 0.7766211 0.15723157 -0.5451684 -2.1023471 -0.94112474 -2.4502804 0.6288947 3.1947176 -0.1350742 3.9745765 0.29443175 2.498055 -1.9665319 -2.1218593 1.4631281 8.048029 1.1074444 -0.095381096 0.5039445 -0.6257848 0.0995322 -5.511628 -0.66112775 -4.9924235 3.2622852 5.9491296 -1.3103673 -2.3812692 -0.8471376 5.038714 2.7853866 3.5975623 0.7803881 8.613285 -6.33077 -0.99390054 -6.0926366 -2.602368 3.056437 1.5335485 1.3327857	Neopentyl glycosyl pyrrole is a pyrrole having neopentyl-, formyl- and 1,2,3-trihydroxypropyl groups at positions 1-, 2- and 3- respectively. It is a member of pyrroles and a triol.
9548610	-0.0024917545 1.001494 -0.20498644 -2.9732668 -1.812607 -3.4864974 0.0025132596 2.2894256 -1.0429332 1.4634585 1.6824603 -3.3985703 0.08917205 -1.6671977 -1.830351 -2.7707636 -1.1036893 -0.7225146 -3.3767445 0.7395114 -2.985934 -3.7806315 -2.3628356 -3.1793275 -0.8635675 1.444627 1.2617708 1.8059132 -1.4856576 -3.5768633 -0.8921707 -2.5762098 0.79105234 1.9073201 1.7601564 1.491468 -0.9303191 2.4746552 0.6159486 4.2847824 -0.82278633 -0.42186713 -0.0134247765 -0.89515364 -3.3845885 1.1605341 -0.67872727 1.0727812 -1.7142774 1.9655764 3.0427575 0.04161583 0.86258805 2.372137 2.2542858 0.036088213 1.1359395 -1.2246563 -0.52584285 -0.83174145 -0.44393167 -1.948789 2.0242295 2.4060078 -2.3882773 2.2159352 2.0414503 0.32478306 0.6398412 0.73458534 1.6816205 2.6073618 -3.6678154 -0.42916983 -2.6876857 -0.578243 -1.8673604 0.11204647 0.12053338 2.0692244 -3.2288344 -2.2362301 -0.8694601 1.198872 2.1528962 -1.5798783 0.29431322 2.3829656 1.190542 0.53748757 -1.0248412 1.304737 -0.37893602 1.7601455 -1.5230302 0.9513449 1.2913117 -0.7770039 -1.232097 -0.003761828 1.9151802 0.23444924 -1.7940595 -2.023771 -2.1018589 -0.6316051 -0.43276125 -0.88664454 0.061916098 1.2541146 -1.1054671 -1.0195842 -3.1665576 0.41978252 1.0415146 -0.52784806 1.914422 0.9118651 1.7496127 2.5213323 1.483135 -0.26480526 -1.8010042 -0.6061293 -0.07196105 -2.3876321 3.4369318 3.8610086 0.03449188 0.29346532 4.2170386 0.02667147 -2.8270206 1.9798768 2.591021 0.19298948 -0.36710244 0.4343887 6.1651006 0.103735864 -0.79651463 -0.1830396 -0.108078 3.365853 4.040515 -4.8737383 -0.74715996 2.3205957 -1.5962689 0.82445455 0.20058414 -0.005596772 -3.8735297 0.38971484 0.50953126 0.41185465 3.3524535 2.094225 2.595401 -0.7909323 -4.1359034 1.0198381 -0.4777281 -3.5151167 0.6315502 -3.4285672 3.2182417 2.3685918 -2.4253054 1.2815075 0.09707336 2.56389 0.45365864 0.75399965 -0.19735608 -1.4518658 4.941695 3.183146 -2.2766922 -4.9618144 2.8905911 -0.5624316 -3.2022994 0.6225688 1.908713 1.0193982 -2.5143585 0.8706649 1.3610793 2.0075858 2.9406762 4.210244 1.0655228 -1.593554 -2.0083675 0.5869965 1.2279274 1.6942288 0.4481988 -0.8680057 -3.6071432 -1.0122136 1.1557332 2.0340273 -0.0549688 -1.1401823 1.830668 0.6168357 1.8656547 1.6381227 -0.2559378 0.02245678 -0.19197783 -0.81177187 1.5566127 0.47548485 -2.2978117 -0.6720762 2.051311 0.7721705 -0.39896578 2.4547355 -2.7529957 1.7452619 -5.250469 0.5934468 -1.1233537 0.76683974 -3.0261674 1.9117888 0.19736342 2.2881587 -2.8388748 -2.440883 1.5849761 0.6424502 2.4999769 -1.2172358 -0.28879946 -0.76672864 1.5076227 0.7609236 -0.3546711 -0.8185308 0.6483449 -1.7402486 -0.26614538 0.59302276 -1.7404113 0.75409764 2.7293453 1.255803 -0.7672705 1.4969628 -1.3139433 0.36572763 2.8630078 -2.544562 0.69387054 -0.684031 0.57135195 -3.024492 0.4211142 -0.2304717 1.1540956 1.5613444 1.2765574 0.9387368 2.761703 -1.7746317 -1.987236 0.13303596 2.9057755 3.1405149 2.4298334 0.15026985 0.31582677 -0.32324815 -0.8773781 -1.1169522 -3.5251594 0.058924526 -1.034955 -0.5741971 2.8767014 -1.130944 0.6906983 0.03253433 2.3875172 -0.07149412 5.52903 0.49618495 2.17375 -1.6188402 -0.613823 -3.7085135 0.7039865 0.73878956 2.4917903 1.6790081	2-amino-5-oxohexanoate is an alpha-amino-acid anion that is the conjugate base of 2-amino-5-oxohexanoic acid. It derives from a hexanoate. It is a conjugate base of a 2-amino-5-oxohexanoic acid.
136041722	-4.7397532 21.279945 -4.7468076 -27.331442 -4.027936 -31.606743 -3.5049279 22.106033 -9.45163 2.7354784 11.169736 -28.611984 1.3239064 -4.1278434 -6.26862 -15.381591 6.08846 2.8738275 -29.866241 18.470194 -26.772646 -24.963182 -14.89769 -31.333721 -10.174276 8.573893 16.267628 14.364095 -16.78417 -29.156248 -3.7110367 -16.137243 11.58418 31.396992 11.820321 21.9639 -1.3699704 19.954578 2.964268 29.589697 -9.329926 0.20073147 -2.3332088 -5.220957 -35.558495 2.216764 1.410505 10.33031 -12.625646 21.841545 22.58709 7.448735 6.775455 20.243032 18.836473 -3.2421994 6.939408 1.345811 -3.4879966 -7.0876436 2.2620082 -13.1337 19.860682 19.602064 -20.796522 15.498215 15.758912 12.109602 6.7442265 4.971166 8.427465 18.58224 -25.080055 1.5977767 -16.054848 -7.9118757 -19.338049 5.829735 10.072816 22.856047 -27.438877 -27.070667 -5.4602313 23.194246 14.260957 -16.235355 -2.175246 19.146389 24.898605 -4.7273116 -1.4979029 1.3707114 0.02497898 21.816666 -4.9301353 8.730394 4.537568 -11.793655 -18.836996 5.554213 4.5641937 4.4629345 -25.930063 -18.374928 2.4402418 -6.9218245 -12.517887 -2.542294 -5.557387 25.862892 -21.455444 -11.951708 -20.849379 2.9153237 8.823546 -13.140617 7.409588 18.764559 10.421908 27.347187 11.14872 -1.6769196 -23.208532 -10.0330305 18.298428 -20.829638 41.741592 37.99238 -7.2828875 14.301815 32.519203 4.765482 -29.393435 25.501617 31.295244 -4.321567 -6.358378 -4.4518437 51.391567 4.5196495 -2.156734 -8.695647 10.207935 31.436949 37.028393 -35.31649 -12.427428 23.401773 -22.31313 4.9442735 13.061745 -5.9047594 -29.889225 7.042295 -3.8837578 -1.513032 36.564793 14.7413645 29.438688 -14.510391 -40.227886 1.1351576 -22.977272 -20.508772 7.5946474 -31.23402 44.50712 19.565796 -24.487495 -0.9543145 -4.757881 11.026343 15.042812 1.704237 1.008582 -11.901787 42.63217 32.855953 -32.426346 -31.970053 25.174812 -12.622505 -23.667654 16.92934 27.0383 11.691142 -14.402434 7.638195 11.558622 18.149683 36.383778 24.91224 7.2320085 -17.701012 -16.563381 3.5158768 12.533456 12.047185 5.3187065 -8.039342 -19.441858 -14.616296 9.855792 22.739523 -4.3651557 -6.848376 19.430544 6.3886395 19.141504 19.11186 5.2662544 9.330964 6.5092354 -3.732288 23.064526 9.448472 -28.116423 -7.1902 14.725807 -0.6549356 2.5893037 3.609482 -27.679699 9.86858 -41.798145 1.2906809 -5.2062445 9.947941 -20.132917 10.941828 -1.7180614 9.127317 -27.402224 -13.245295 5.6741114 9.131699 18.512701 2.9499922 -5.67619 2.8326595 11.625942 -8.933978 -11.892863 -3.524216 6.0007434 -20.115763 4.127558 -4.2833776 -19.540428 10.193873 36.093452 14.199072 0.7430625 14.092827 -15.727486 -0.9095419 33.642868 -17.934006 3.7162435 -12.334892 2.3112333 -27.009592 -10.300167 3.18842 -4.2270956 1.3491421 9.616419 6.514511 23.202246 -14.319377 -6.754474 4.0550513 15.648429 24.273764 30.34778 -2.5820453 -6.2191467 -1.512705 -12.348891 -7.791752 -28.420643 0.9902159 3.9098325 7.264466 24.636095 -5.9666443 0.69725037 0.21548237 18.573387 -4.778058 37.39868 -12.861303 27.626003 -13.712295 -6.648157 -27.20043 9.072797 -3.0458236 21.973846 12.932112	5,10-methylenetetrahydrofolate heptaglutamate is a macromolecule consisting of (6R)-5,10-methylenetetrahydrofolic acid with an arbitrary number of glutamic acid residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methylenetetrahydrofolic acid.
25245449	5.118498 8.950177 0.48464793 -5.5461893 -1.0195898 -7.6194334 0.4915865 8.439463 1.2851052 7.783489 10.770017 -4.3876343 2.7087188 4.778544 3.407883 -7.5908732 2.9431305 0.879334 -13.425564 -0.50109684 -5.0134373 -8.641506 -7.9365892 -6.6137204 -8.06608 -0.14654632 0.6368708 13.897519 -5.7706275 -6.355368 -3.2785747 -0.43945396 1.6838434 3.144545 11.686952 4.72643 2.0664518 6.581625 -1.3376082 -1.0737273 -0.28972352 0.028548568 -1.9322424 -9.618936 -9.043855 4.470767 3.9778318 -0.70696104 -2.118132 -0.4461736 13.320221 -5.331648 9.006659 8.17362 9.892663 -4.5066743 -3.307568 -4.007725 -7.034567 -7.518692 6.111745 -5.637139 3.0806856 10.280291 -2.5005558 3.7267904 4.2762456 -3.7313092 9.261634 -1.1317619 4.6450257 5.7697883 -14.472211 3.7085 -1.696255 1.178716 -10.91833 2.9180098 3.7059321 -3.46687 -4.7165017 -3.4640954 -3.9438381 0.21449485 -0.6422338 -0.17782508 6.46183 1.4281639 7.715303 -1.7633561 -2.085657 2.0411017 7.8456006 0.14959371 -5.386845 1.4685727 11.467283 -1.8885984 7.672206 -0.86658204 7.98048 2.9476662 -8.148444 -3.8411975 -6.6232977 0.6397838 -0.19445945 -3.6326964 7.4522305 8.891879 -8.244908 -0.913619 -8.838262 -0.46541464 4.113409 0.20570338 -4.5068073 -1.236253 6.8690867 7.999435 11.699971 0.7011066 -3.2864766 4.114061 3.1707249 -16.473877 12.256411 11.314679 0.051629856 11.305402 5.5774612 0.11474405 -11.352249 7.265433 11.59624 -0.87293875 6.2709084 3.0836568 18.011072 8.787688 -3.434747 -1.1872491 -3.5466537 7.631321 10.441884 -20.13052 0.3504243 10.664006 -13.076615 2.4134467 0.11781171 2.4092646 -17.076935 2.028111 4.2841253 1.4740999 8.110076 14.775644 14.094675 -5.269931 -10.721859 4.731031 -8.689816 -6.735619 4.0003815 -4.4422317 5.8630257 7.4339175 -11.351654 1.2193812 7.483016 13.078673 1.3765692 0.03257169 -6.607866 -5.3554296 15.582984 8.696544 2.543826 -4.229919 -2.6536665 1.6586194 -7.922785 -2.4174984 5.1709104 1.6713815 -1.3773981 -0.38523233 1.1424122 -0.32360405 2.0031815 14.85755 5.2911854 -2.9458132 -2.634391 1.7243524 8.129597 -1.6331635 -3.4041197 3.1583302 -6.97945 -2.4373639 7.0571556 9.4728 3.1446638 1.6465735 1.128879 -1.8513896 6.226883 6.2106447 -4.9945903 0.73739046 -1.7889758 -5.283668 -0.41808832 -1.4891478 2.3502412 1.6786572 12.58406 0.2936656 -3.1749082 4.7251577 -5.9792385 4.9124994 -9.170439 -0.34913978 -3.4736993 0.9777474 -0.9547701 1.0558863 0.08231072 5.868171 -3.1521273 -4.9281864 2.4368205 -1.1631007 6.6307163 -7.680493 -4.690367 -7.165144 1.859832 3.692284 0.8662321 -6.7876763 3.8735304 1.9876037 -0.57519996 0.6056137 -0.42923445 4.6106453 2.5737686 0.09162333 2.823091 0.7976756 2.1813073 0.54280066 2.035889 -7.996956 -2.567818 -1.2764268 -0.5613567 -7.1842146 -1.9692165 -2.6833467 4.411339 2.5967553 2.3228083 2.725569 4.204572 -4.030945 -3.2064965 1.3837894 7.682848 -2.272383 5.7929235 8.175345 0.16939458 -5.946334 3.4626713 2.99828 -2.734637 2.0971673 -10.615078 -2.3852031 6.9055233 -4.867949 0.6386512 -4.0956273 6.5760856 3.7154806 9.143859 2.1494305 4.935152 -1.369813 1.6147418 -5.8756294 -4.191608 6.472082 4.2667956 5.0146265	Farnesyl triphosphate(3-) is an organophosphate oxoanion arising from deprotonation of three of the four free triphosphate OH groups of farnesyl triphosphate; major species at pH 7.3. It is a conjugate base of a farnesyl triphosphate. It is a conjugate acid of a farnesyl triphosphate(4-).
44260128	7.5995007 11.744671 5.0158334 -15.952656 7.898132 -11.981934 -6.3532085 12.522654 -12.9965105 9.177356 17.260204 -17.367682 4.3785486 -1.1554477 -1.072182 -10.6186075 -3.293068 12.647983 -25.5357 0.40250382 -12.101817 -11.537337 -1.7397072 -26.644262 -10.363553 18.81274 1.377075 21.898024 -13.511915 -14.783758 1.9463999 -12.036178 -3.2677996 12.909203 19.237442 15.411371 -9.544951 32.598396 -5.5211024 14.783846 -4.8876452 -20.64135 -3.8381817 -5.457352 -23.972515 2.5673304 -1.6533158 4.6882343 -1.9987379 10.330924 18.50855 6.7497945 16.426846 9.937628 13.384263 -18.06388 2.5921013 -1.5173329 -0.5268837 -10.8349285 -1.8720812 -24.350918 5.072854 27.513102 12.744083 2.7695558 0.2736354 -4.6033573 8.910316 -9.035848 0.047120214 -2.7063508 -12.001649 13.12844 -3.4160256 4.9243207 -7.5631156 12.939902 4.208092 5.7577343 -14.949742 -2.6981063 1.6265271 16.133284 2.8577645 -1.6065773 9.071388 6.783708 28.394323 -12.46927 3.147728 13.251565 15.641645 -5.138907 -1.8263102 0.1959561 5.856466 0.38907936 12.266736 17.650745 13.20368 11.480352 -10.029189 -1.3854289 -20.885431 10.173969 2.8485672 0.46617073 11.432206 22.988104 -15.064078 9.386217 -22.075136 -4.72572 6.582574 3.097996 -6.950922 9.460711 13.959057 21.72393 29.428408 6.913739 -15.138191 1.4949456 11.587506 -41.179916 20.755936 28.866451 0.6689378 18.328032 25.717327 -16.542587 -10.000253 9.327749 16.260672 -5.69528 11.635589 4.4485087 31.623785 0.27782887 -13.687779 3.6981332 3.2670538 11.653395 26.977724 -34.6047 -8.574595 27.185162 -21.368155 1.1714865 7.816959 -1.0801399 -20.3188 6.505548 -12.383361 9.404476 9.88739 25.04858 34.911243 -2.973707 -21.577461 9.789711 -14.40047 -17.204762 20.764877 1.4454639 11.472045 22.548435 -10.732386 16.936705 11.568686 24.206923 -1.9863008 2.5827088 -5.692752 -1.6455188 35.796417 11.532522 -25.22392 -29.081827 2.2726011 5.6404 -11.934709 -1.845725 17.348316 10.794355 -7.0546155 1.06196 10.953591 19.500254 8.67232 31.141901 -5.9694796 -4.4099917 -0.042018324 3.9375968 2.553602 14.665507 10.883009 3.7808876 -14.625872 -2.6807227 7.766639 5.895275 7.581729 -14.140067 1.1870201 -1.6601114 3.9372032 1.5759425 -9.923801 -1.9611434 10.402454 -20.118475 -1.6186936 -0.795971 -12.34197 -1.4719763 21.536604 -8.381501 -8.008149 14.603386 -11.4676285 8.404256 -39.112217 2.2818334 -13.789766 -1.367639 -11.640684 16.742119 2.7108974 6.157566 -11.307809 -11.283875 4.674908 -0.69448423 24.89326 -1.2186055 -12.477635 -0.39321232 -2.3687122 -6.0785217 8.6923485 -8.689899 9.634215 9.273072 2.7862973 -5.1233945 -7.7904572 19.226736 12.071656 1.6434143 0.9394657 5.7362375 3.7046735 -7.295863 14.358914 -15.771617 -16.114655 -11.39549 6.9889812 -12.63082 -3.47913 -11.725953 16.506773 0.11028968 4.6527987 -13.702221 18.166374 -8.057498 -12.536175 -7.1465764 4.6795473 3.6264203 4.224413 26.804928 -7.5845695 -9.520687 16.597244 -10.227417 -9.04561 -1.8669072 -9.290294 -2.4782271 20.52394 9.639687 4.811011 -3.0209858 14.2435465 12.4044 19.61337 7.090178 13.30452 -3.753479 10.727047 -14.618439 6.4257693 4.935376 9.500746 11.137839	N-(17Z-hexacosenoyl)-sphingosine-1-phosphocholine is a N-hexacosenoylsphingosine-1-phosphocholine consisting of sphingosine as the sphingoid base acylated at the N atom by a (17Z)-hexacosenoyl group. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
135903092	2.3566797 4.790894 -1.3194164 -6.214316 0.5493401 -18.099417 -12.850051 16.291069 -7.3385015 15.781786 27.28825 -21.873697 -0.7866775 15.736865 13.761317 -19.983715 3.78693 3.5650713 -25.934412 7.0575895 -20.55946 -10.344931 -4.6712728 -18.097012 -2.5557513 1.4736649 3.5020566 18.608845 -21.057878 -13.347543 -9.410788 -6.4152403 -0.20003614 17.410133 4.8244586 14.78837 -0.28650314 16.030344 -5.1093445 2.9943156 -4.908287 -8.535472 8.80243 -2.497592 -12.04428 5.638006 19.318996 -8.970127 -9.271181 9.777834 15.401972 5.12595 16.238283 15.544943 -4.953338 5.584528 -10.744967 -3.3366542 -7.3647084 -7.986604 9.416335 -6.3878484 -3.967694 2.7256699 -5.528804 1.2479477 6.010455 2.5740807 2.1505444 -0.05638145 10.971287 -8.5346 -6.853378 2.4785194 -6.534684 -10.476019 -12.687914 19.870268 22.987625 18.615639 5.471224 -9.923594 -5.208843 11.827532 -0.30225813 -3.6000228 -8.811442 7.0827055 21.421669 -3.0720792 1.7840475 -3.5066767 -4.658492 1.2486314 -0.9642608 7.758204 15.196525 -4.200711 -8.108747 13.138089 -10.260963 -1.6639351 -15.354952 5.558549 -4.9976263 5.6232214 -4.4047675 -8.00444 11.106541 10.620981 -28.085209 3.2889981 -8.293061 -13.605926 7.06578 3.1336052 -0.45071673 0.1339618 -2.2575362 31.984697 20.553907 -2.7380953 -11.228331 -11.464478 13.653883 -19.282225 19.987406 8.592149 2.5377476 14.141543 14.517595 -12.24912 -8.637275 4.0043063 11.018591 0.14249578 11.493062 -6.9125376 15.703029 12.8267145 -17.354689 -0.90392715 6.018849 6.686318 29.231882 -14.87224 -16.275038 17.138824 -7.9843802 -2.96332 15.034394 -17.49387 -13.114335 -3.4642181 -2.767477 -1.1704124 5.542558 4.9321055 12.488748 -2.4010692 -4.2528496 4.696185 -16.875622 -2.0270872 14.231074 -5.8369465 16.520826 11.310744 -12.792475 -1.5173578 13.608368 10.942051 7.6286836 -2.6451044 2.2162778 1.1743194 23.731073 14.458034 -12.686068 -4.7277136 10.576092 10.380901 -15.956277 -3.9643855 6.2858677 8.624102 -12.718123 10.826985 3.0721495 5.2225513 18.770456 17.501276 3.5757904 2.8298743 -7.698545 -3.8398979 11.627242 1.4770246 1.1044154 -1.1695411 -5.823331 -23.220022 12.160113 15.067161 -1.0257317 3.8344376 0.36709902 -6.2541738 12.9472275 10.534359 -11.050273 13.546678 2.3178089 0.36754546 13.782193 -4.740543 -2.7427614 -3.2525177 -3.6865654 -3.7364368 -0.7569417 -8.552528 -19.684397 0.058485463 -15.35026 -9.4520035 8.9988365 -1.0920423 8.467864 0.5423916 3.1581602 23.464947 2.7332299 -1.4523903 0.24693292 -2.4345906 7.436467 1.2536983 -5.2543807 -8.783209 3.7658916 -13.308719 -10.347625 -1.6477712 -2.0057826 5.6607785 20.615393 -1.7058517 -14.344178 6.569943 7.621905 18.306973 14.073525 0.674286 -15.311897 -7.3032 8.373212 -9.037825 -3.399955 -17.766844 10.329982 -11.9375515 -2.7906501 6.846981 -7.440175 -4.294309 3.757484 4.9896803 10.006149 10.026856 4.1350193 -8.4721 5.7136183 29.007694 22.583916 0.9269028 4.3658233 7.3624907 8.533885 -8.845846 -21.665915 -8.981632 -14.490985 9.61454 28.048912 -8.635528 7.9436274 -1.435149 23.799393 11.545114 25.282194 0.4055348 21.24773 -7.3298516 4.8045535 -12.227616 -0.78024614 7.405251 17.923185 7.8281703	DY-634 is an organic trisodium salt having 2-(3-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}prop-2-en-1-ylidene)-1-(3-carboxypropyl)-3-methyl-3-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-634(3-).
21158474	5.315312 7.6865 2.3831089 -6.273539 -2.5776873 -7.434216 -5.3107057 2.6354764 -8.949688 7.7275662 11.959786 -6.555063 4.8771996 2.9395335 1.8846725 -5.0165668 4.569042 5.6329603 -12.185723 3.453299 -3.7660246 -3.5855598 -1.3775533 -10.085341 -5.6792436 6.4675565 4.4078946 13.534618 -5.836115 -6.6709003 -2.3063073 -6.047936 -3.5732465 5.398453 12.809732 7.331135 -0.44318575 8.374532 -0.39930344 6.5690045 1.2363318 -8.437086 -0.45808712 -0.9168835 -8.258223 3.2664092 -0.721153 0.9646448 -3.0663345 2.2436051 7.914429 5.3114376 6.502782 6.055279 2.2874918 -4.8994794 -1.4594741 0.46181256 1.1838447 -4.7186465 0.7584652 -8.600503 -1.9682031 10.431646 3.3378854 -0.25514427 2.3219628 -0.23960465 6.052512 -9.959957 5.7519293 -0.68952316 -6.368226 1.5892907 -2.0627398 2.5432308 -5.572866 7.872071 2.873632 3.44526 -4.3184347 -0.79593587 1.6996228 10.0151415 1.8348255 -1.3153135 -2.542838 0.55973005 9.232042 -6.243618 2.9460483 3.8874977 7.4069424 -2.2980504 -2.6342516 0.61460364 -0.3160026 0.4138057 1.3829062 3.0611901 4.575059 0.87442434 -5.9388022 -2.3898077 -7.2666316 6.0747604 -1.5768819 0.08151734 5.0281487 7.602945 -6.257995 0.50446516 -11.715478 -4.6390686 -0.9297064 2.1533663 -6.5298233 5.595775 6.2027626 9.50793 14.262179 -0.12621295 2.7138493 1.1562058 7.9241557 -18.563429 8.778059 12.344519 -4.506157 8.943919 9.989615 -7.0396442 -4.2484283 2.1673012 7.5220494 -5.366015 2.7031808 0.7152681 12.45204 3.5221057 -3.6274457 0.83345276 3.8866591 5.9233875 9.205036 -14.557759 -3.8090398 8.4532175 -6.61671 -1.240514 -1.3840457 -1.5384467 -9.871151 2.104081 -1.0324745 1.2489154 -0.07494041 9.153656 13.92055 -1.9515815 -11.560351 7.2568407 -0.52187836 -6.199048 8.335998 -0.16185725 2.7750924 10.095352 -3.8649828 5.8791656 0.27031493 9.179053 -1.931704 3.5372326 -1.8912442 2.6474795 13.115217 3.8633363 -6.233003 -6.539015 2.7982583 2.6232715 -6.803815 -0.55040157 6.5213943 3.262216 -5.610646 -1.3999579 4.3493166 7.352054 3.625961 12.4689455 1.3746527 -3.272091 2.019819 6.571697 7.054938 3.9516551 6.313227 1.4967669 -0.845222 1.8806217 2.8691099 0.3327563 4.1755667 -4.776556 1.0209819 -4.9994955 3.8873847 -2.4405231 -3.3560002 2.283505 6.040443 -9.351291 4.133027 -4.213554 -0.46609664 -6.9044533 6.4172397 -3.4106843 -2.7103105 8.821929 -4.972454 4.5755587 -15.491602 3.596887 -7.33007 -0.21489324 -4.7049413 5.7681103 4.9389606 2.2512822 -0.5699837 -5.1511316 3.815464 -1.610933 9.3337555 -4.71334 -7.36612 -7.3579717 -2.2706459 -1.6675869 1.3567072 -4.2365894 0.7158906 5.296897 -2.3923237 -0.21223384 -4.311464 9.913461 8.674662 2.1792321 -1.0463656 2.4393957 3.519051 -4.953135 9.849012 -2.1287968 -8.5174675 -5.0730705 5.32118 -6.1722045 -2.7807202 -3.815955 3.0420325 3.4481304 7.8187056 -3.4162126 8.56484 -3.2011948 -5.795861 -1.826741 1.6372315 3.3986862 -0.49882507 11.92551 0.28578722 1.9435081 6.0090804 -5.4302273 -7.690077 5.914014 -5.091926 0.8104999 8.404755 6.7385225 0.9936036 -3.5620806 7.9109163 6.643211 6.8650403 2.9710724 4.907501 -1.6115831 2.550818 -1.4632418 1.5196272 2.462049 3.6798604 2.232584	12(S)-HPETE(1-) is conjugate base of 12(S)-HPETE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 12(S)-HPETE.
86290104	0.012445018 3.695693 -2.7890053 -3.3111534 0.43556884 -3.6675947 -3.1664045 3.3066723 -2.2934303 3.7867317 6.3013773 -6.4344287 0.36987263 6.1514397 3.0112908 -4.6891055 1.9957842 -1.3756047 -9.28448 5.113776 -4.458778 -3.5554345 -1.3029705 -5.094255 -0.28611052 1.3444133 -0.011442155 6.1963744 -3.4800057 -6.4971704 -0.7050195 0.17425805 -0.79256034 7.4914117 1.344176 5.619823 -1.3282425 8.251544 -1.9996324 0.15643607 -1.3438557 1.287132 3.0715075 -2.9876873 -3.6616888 0.22278929 5.32205 -3.5776443 -0.44676507 5.276893 3.8203776 -0.8054801 3.78436 3.640967 0.05083204 0.4512525 -0.944324 -3.1647165 -3.2275906 -1.836698 -0.85863495 -0.8259735 1.2014787 2.7842722 -4.318871 1.6328732 -0.23914227 0.3851078 0.5830797 1.6696975 1.2070304 0.3421893 -2.9938827 0.13059334 -2.7026598 -2.0510113 -3.736655 4.6178594 6.9906263 6.892899 0.5914478 -2.5736136 0.44662726 1.8729497 -0.20146523 -1.344237 0.0040323436 2.5710695 6.7827473 -1.508717 -2.2338724 0.6140754 -1.1533786 2.0249999 -0.2847103 2.7220387 3.33827 -0.9987563 -0.28813565 2.0848982 -3.4493973 -3.8487744 -5.2262306 0.05156955 0.06111315 0.6341368 -0.2249474 -5.952596 0.91408783 3.9395342 -7.104629 -0.7908885 -4.6253557 -3.3446386 2.6963692 -0.8176896 3.7110097 3.9604883 -3.2245393 6.7222342 4.3134055 0.94096094 -4.6987557 -3.9558172 5.101613 -8.390842 8.047006 1.1328871 0.6847904 5.0192113 8.137264 -1.729102 -6.10749 5.798512 4.285341 1.5244552 2.5600052 -0.9297359 5.531651 4.533641 -5.4000006 0.24690902 -3.3565705 -0.5391652 8.533727 -6.265459 -2.6237395 5.2195535 -3.9450188 1.1906016 5.2035494 -4.108863 -4.96204 0.046150625 -2.2273636 -0.43972343 4.059791 1.2538029 3.8070054 -4.136244 -4.071515 -1.1984596 -7.851499 -0.93051213 3.727769 -2.5828433 7.251664 6.1264763 -5.017322 1.2391285 4.0714526 1.6349331 5.5865784 0.9854427 0.4916523 -2.75241 8.358929 6.428575 -5.4089866 -2.4513056 4.0760155 3.7225266 -3.9265053 0.71848166 2.2751093 2.1709146 -4.115181 4.9950147 -0.70287144 1.3548378 5.0103807 3.2195127 0.55746543 -0.33696854 -1.2853491 -3.6139882 1.5767643 0.9499469 -0.4348579 0.08041197 -3.046406 -6.893023 2.3504503 4.0207424 1.2327633 0.8251179 0.35416555 0.7695751 2.4262822 5.3752885 -3.1114984 4.054343 2.0943565 0.7326551 3.1002786 0.9649966 -2.983395 2.953522 -0.26986355 -2.5374658 -1.4988315 -2.740975 -6.4514785 1.2462533 -6.5851703 -2.8403523 4.6362805 0.913189 0.7172888 -1.9509699 3.6266723 8.534847 -2.1550548 -2.7139413 -0.8502383 2.270054 0.78763753 0.546453 -2.5113761 -0.070741 1.684199 -1.1185377 -1.6274157 -0.28742063 -2.4600227 -2.4633317 4.7060137 -0.28731385 -4.6098843 1.2735786 0.56333476 3.5597358 4.2060647 -0.5377201 -3.5014048 -1.5260344 2.5368319 -3.1131313 0.41454935 -4.4953976 2.3302345 -2.2658896 -1.1624546 2.4263847 -0.7358684 -0.63541687 0.35556567 -0.039669294 -0.38225514 3.3410332 -0.19026989 -1.5810835 2.5964282 4.0250344 8.633134 -3.2835877 0.24726631 -0.10195509 3.0044599 -2.262307 -6.392782 -4.7948 -3.745007 4.365343 6.0772495 -2.8430858 6.122609 0.36166665 5.362991 0.95998645 4.0804234 -1.4472324 6.979658 -4.2064323 0.6871485 -5.9343085 0.46570098 3.1870627 3.0240953 3.997036	Dimethachlor ESA is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,6-dimethylphenyl)(2-methoxyethyl)amino group at position 2. It is a metabolite of the herbicide dimethachlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, an ether and an organosulfonic acid.
122198193	-2.5325534 8.381256 3.2902803 -4.693355 -4.2750664 -23.016127 -5.139789 2.8624163 9.000103 6.9954643 11.190944 -13.243548 -5.143314 19.76554 11.535389 -1.9745822 15.931698 -4.405562 -32.847298 15.299573 -8.491997 -17.496737 -6.029358 -12.59973 -9.043066 0.23738039 -0.5773825 19.524912 -4.5488415 -7.2272224 2.2821972 -1.9484893 8.242146 12.9372835 13.9336 5.511051 -2.8241715 13.744345 1.1206272 0.23330787 -9.855101 6.4963503 -1.837908 -10.475168 1.2009728 -4.4466467 9.398678 -2.296249 0.5678634 21.056578 13.328063 -4.287818 10.524609 7.0925527 9.431151 8.1094 -9.253655 2.6525285 -7.5994883 -4.5416646 0.73457545 -12.440315 -3.6760297 13.799274 -3.4744427 -4.105904 5.3808794 5.732158 1.4623594 0.45854342 2.2247 1.4313859 -9.871471 7.683978 -1.3576431 -7.8970537 -20.078829 23.799572 9.955217 11.752373 -6.6674657 -9.917271 -1.7673318 3.5608392 6.4039865 -4.602526 3.454014 0.9578283 21.370142 -9.14273 -2.5426364 -6.735165 -0.029813945 2.467575 0.62927026 -0.15205136 8.7991705 2.4608757 -2.4328346 -0.58408 7.050701 -9.931618 -16.275892 -3.300973 9.837995 6.3793635 -1.2261883 -7.5713577 4.7040887 7.956143 -10.886644 2.4810557 -4.760141 -3.8527963 19.115921 -8.775542 -2.971675 1.4690236 10.758838 13.444316 12.011955 3.6564279 -14.597402 -6.603716 12.732998 -25.728565 17.917212 13.081165 -14.657841 11.207675 3.8392286 1.8315692 -19.179306 12.252599 28.859426 12.625352 3.4619648 -3.3012452 18.7361 18.607908 -12.511191 -2.2752092 -1.5702167 9.340162 27.554981 -19.048988 -9.03062 12.777768 -14.620818 3.2308109 14.771133 -2.4643629 -24.237146 6.8493133 -7.0481067 12.033526 19.266808 10.178257 17.830038 -12.450605 -18.65892 2.3257232 -9.237601 -7.047342 12.741977 -5.4229794 36.099934 14.9615755 -12.853212 -3.5845544 9.902042 14.16709 12.089998 -3.6642568 -0.07090433 -2.200103 17.490175 12.029058 -10.599455 1.8195281 -1.4193883 -2.6372786 -20.31848 -2.7697194 7.5003333 -4.036762 -7.045878 2.1230462 1.4947653 1.1676105 11.333874 4.2220726 4.738029 4.042092 -3.336783 5.295928 8.986407 -2.8635955 0.036275566 0.18619245 -0.9332589 -9.272565 7.730751 14.731099 2.3843648 -2.1474097 -1.879845 -0.017182529 5.602172 10.222138 -0.671392 4.0328665 -4.8739305 -6.516701 3.4564714 7.2007513 -4.772909 5.648775 5.8969846 -5.2665396 2.1397915 -10.241235 -8.442035 6.316661 -13.263447 -10.598096 2.2082558 2.5816128 6.2914624 -3.8618267 7.9211054 13.459609 3.383463 -3.0406442 -6.7312202 1.5246147 7.1207824 0.43629733 -13.062613 -8.525964 -0.5814849 -6.8414145 -7.2257886 -1.2250668 8.509796 -1.9505233 4.69739 -5.2097645 -7.2207294 -1.0586283 4.360371 9.586708 1.3854897 4.6465096 -2.2630603 3.9976616 3.7085912 -18.315468 -1.4151675 -3.3026984 -7.2026596 -10.747805 -4.2020264 3.2960694 -5.321518 -4.100761 2.9617426 1.8643724 6.783344 2.7512286 5.963001 -4.3583126 1.9940323 15.795359 23.873251 7.6171103 1.6366069 1.1632732 4.9007254 1.0555357 -14.941147 -11.229624 -10.534232 7.499973 13.223628 -13.617273 0.2424818 -5.229609 19.135998 6.2007656 7.812705 -4.0505133 26.046158 -4.518367 5.048834 -18.321032 0.89640886 -3.5405958 12.313285 10.9137125	Viscumneoside VII is a viscumneoside that is viscumneoside IV in which the hydroxy group at position 2 of the glucosyl moiety has been converted to the corresponding beta-D-apifuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a glycosyloxyflavone, a dicarboxylic acid monoester, a tertiary alcohol and a beta-D-glucoside. It derives from a viscumneoside IV, a 3-hydroxy-3-methylglutaric acid, a beta-D-apiose and a rhamnacene.
1502069	1.0328867 1.9136769 -1.415185 0.23421924 -2.5321531 -1.483965 -0.61320233 -0.8469221 -0.8445894 0.006048307 -0.31578654 -0.7050986 -0.8144277 0.10356748 -1.4970593 2.4449377 2.5187495 1.3662952 -0.6959299 3.0219932 -3.2085106 -0.44419503 -0.64746606 -3.337294 -1.4996111 1.163397 -0.20926891 1.1230217 -1.2086179 1.4226543 -0.03541948 1.6167858 2.809781 3.002573 2.0373502 0.5743154 -1.1084216 -0.36310476 0.33442456 0.709465 -1.2857003 1.3283259 -0.013765529 0.32970822 0.47205195 0.3745708 -0.036961794 -0.048826277 -0.39350045 0.8330324 0.16244817 -0.62893885 0.24811146 0.80970865 0.51694393 1.5847657 0.57181793 1.3013246 -2.378798 -0.014552988 0.40471858 0.023380212 0.5287776 2.7950995 -1.7412788 -0.1447251 -0.48045546 2.8111932 0.48641622 -1.6943688 -0.07217578 4.257774 -2.4301324 -3.3753586 1.081395 -2.9892755 -1.8488053 2.3934257 3.0822864 1.5837934 -0.9633425 -2.922234 -0.17297134 2.7726488 2.7653859 -2.0787518 0.31930053 0.3629917 3.730667 -1.7493155 0.22904722 -0.3582187 -1.7172346 2.6336567 -2.307253 2.4016051 -1.8994942 -1.2806059 -1.3904126 -0.70331115 1.7514881 -3.6442106 -2.998652 -1.772799 3.5958996 -0.59596 -2.2007205 -1.2841616 -1.8634586 3.3713582 -0.46630567 -1.0232282 -0.37028196 0.16727763 2.9483316 -4.355095 0.14865695 1.2335607 1.9063181 1.888083 -0.26877534 0.15668812 -3.9217288 -2.494024 3.9622262 -3.3370237 5.562774 1.7635158 -0.396876 2.6519105 1.287333 0.15856256 -4.9607534 3.274258 5.4393945 0.9218887 2.4206934 0.2076811 3.4415162 2.7852967 -1.2490425 -1.910403 1.5953013 4.0038257 2.1496775 -1.6759083 -1.6318499 3.5353107 -1.2173991 1.7150345 -1.1214201 0.88285744 -2.2100208 -1.3992579 0.1486812 -1.2829788 4.4774027 0.4980156 2.2566206 -2.6964464 -3.2619798 -0.28883997 -4.520894 -0.10879293 -1.3689955 -2.8638225 5.0234013 1.737746 -0.85628563 -1.1127276 -1.940403 0.21559407 2.1944697 -1.1474955 0.74185324 -0.29159957 0.49976766 3.9133143 -0.52655673 1.5536644 0.38862202 -0.019383386 -2.5919445 0.54113716 3.5841067 -1.8926141 0.17578194 -0.32646397 0.7539399 0.11284963 4.557049 2.2666698 2.4305017 -1.9601238 -2.5157132 0.8403876 1.9639449 -0.19791959 -0.4337524 -0.5760234 0.6399301 -0.6613931 2.1341598 2.1924841 0.028510455 1.8908886 1.101852 0.6369409 -1.0728899 2.651792 1.7777752 0.94798976 0.5817983 0.32008952 4.9168715 1.2448292 -0.162854 -3.3859453 -1.4040393 0.45758793 2.519325 -1.7518649 -2.121502 -1.1007321 -2.2066095 -2.688431 -0.18975851 -0.5680649 -1.4453017 0.51037925 -2.064871 0.4709157 0.5023381 -0.6658722 0.51022583 1.6473765 0.61180544 1.6532058 -0.1050644 -0.5362297 1.1747445 -3.7060275 -2.763308 1.1309633 -1.9181162 -1.7538648 1.7387866 1.8366576 -1.1720697 0.5379775 3.3081303 1.3827971 -0.4438931 0.9317943 -1.5768158 2.0305238 3.6927888 -5.248886 1.2655343 -0.90877813 -4.3287487 -0.5037557 -2.278462 1.0936995 -4.6114793 -1.5639908 0.41891226 -0.4071929 3.2791257 0.5946025 -0.7524102 1.1858078 -0.20783237 1.5558748 2.476854 -1.6850343 -1.3883749 -1.7726831 -2.5395827 -1.1265591 -3.518631 -1.5045491 -1.1864455 0.045903224 0.5057127 -3.4421537 -1.2197422 0.022554912 2.470015 -0.72892815 2.030292 -3.8019476 3.8771605 -0.74962616 -0.78205246 -3.1032524 0.6195835 -2.3800359 1.7137144 0.8884336	(S)-piperazine-2-carboxylic acid is a piperazine-2-carboxylic acid having (S)-configuration. It is a conjugate acid of a (S)-piperazine-2-carboxylate. It is an enantiomer of a (R)-piperazine-2-carboxylic acid. It is a tautomer of a (S)-piperazine-2-carboxylic acid zwitterion.
7367	-0.36783686 3.9918704 -0.7259026 -0.50231254 -0.61194116 -1.9591371 -3.3724182 0.016346827 -3.7359657 1.2918105 4.1555033 -0.47920683 0.86745113 1.5366307 0.9913862 0.47085828 2.120448 0.6350441 -5.627601 2.8154118 -4.547019 -0.40565974 0.9769981 -2.5500517 -2.1267083 -0.31338128 -1.9424142 4.028292 1.1540201 -1.9561971 -3.002999 -0.8435679 3.7624898 2.8024607 -0.05555949 3.0982528 4.104523 -0.015823582 0.7603949 0.8440938 -3.1267936 -1.5944313 1.981256 -2.7413619 -2.1727295 -1.1826892 4.761205 -4.2750044 -2.119171 -1.2664102 3.852481 1.2570105 3.5125604 0.17612556 0.7356552 3.2116914 -2.573851 -2.2754025 -3.8703742 -0.21572243 1.3239704 0.31177852 1.6774125 2.981824 0.15789546 2.1613553 -0.25213307 0.19379866 -0.3456334 1.4322332 -0.33884966 4.476508 -1.3488045 0.45325714 -0.64900553 0.6357827 0.8051717 1.9779341 3.0657568 2.0807548 2.248067 -1.0698528 2.2097244 -0.7087898 -1.8787276 -2.174087 2.31139 -0.100773364 4.172195 1.0258418 0.33224487 -4.5892053 0.4469471 1.5134323 -1.179412 2.4087908 -0.92110515 0.63237035 -3.0723581 0.34314317 1.8164649 0.2283248 -1.5847822 -1.5955802 0.40044838 0.35487002 0.25244683 0.80894846 1.4430969 2.978971 -1.263107 -4.265795 -2.2696612 -2.508351 0.09968925 -0.3403598 1.0976743 0.45680374 -1.0353609 0.75530195 0.09958097 -3.2798152 -3.5260723 -0.9977135 2.2621825 -2.5763416 1.5740225 1.8897078 1.1954232 1.1595526 2.345165 -2.3529253 -5.1615925 2.8916342 2.6795099 2.314888 -0.17407003 -2.7971892 -0.07882672 -0.7861684 0.30178136 1.0031253 1.6072662 1.8110355 4.8230824 -4.394707 -1.5328186 2.5592003 -2.9773319 0.33600822 3.8337495 -3.9162025 -4.320071 1.1756889 -0.051030427 0.7577842 2.0575624 -0.8652296 -2.1084707 -2.2792046 1.8235787 -0.63032097 -4.1025877 -0.66358185 -0.006306529 -1.6729897 7.5367002 2.445897 -2.019834 -2.0622213 -1.106281 -0.75955117 3.340712 -1.7618661 4.0249486 -4.328948 3.041647 -3.1249185 -2.8822331 0.46697757 3.9588597 0.57637346 -1.5260501 -1.512978 2.245273 1.6877335 -4.894019 2.3734744 -0.9795737 -1.7538705 4.6769185 0.03223006 0.06610565 -2.5703626 -2.1281848 -0.33603162 2.6960802 -2.4805198 -1.2325252 0.01100944 0.845215 -5.0904336 2.5201516 0.6962708 1.4170568 0.5052873 -0.6718924 -1.8524003 2.7171388 0.66202897 -1.5346901 5.0102296 2.198263 1.3077228 3.523778 0.39971197 -2.4449875 2.1416 -0.13388652 0.7445858 3.6884658 -5.9239955 -2.103222 -1.9509048 -2.9752007 -0.694767 2.4257674 -4.5288525 2.5508769 -1.6091545 2.8113487 5.0841675 3.1573095 0.66679 -0.68531275 0.2585281 -1.0871781 0.39299792 -0.3807252 1.3658241 0.12984028 -3.3345997 -1.0545219 1.7109951 -2.2939155 -1.1296734 2.1839936 -0.091559775 -4.7115335 0.36613435 -0.017298192 4.5365896 4.300212 -0.65748405 -3.0273142 -0.73241913 1.9106047 -0.7999964 0.8492169 -1.927299 -1.1047628 1.6010457 -1.9307216 0.5603642 -2.255146 -2.8434052 -0.48246765 0.15480468 1.0391929 2.190794 0.74943316 -1.4810247 1.7743583 3.1662972 6.4785175 -4.1212707 1.0362762 3.6514688 -2.0071166 -0.6001668 -4.4744196 -4.606206 -5.229835 2.9976757 0.819884 0.3661845 1.4378358 -1.8697464 0.45147967 -0.36851415 1.1694278 2.2543192 1.3687063 -3.2112083 3.2003374 0.46595338 0.57824886 4.868966 0.85818225 -0.16899921	(trichloromethyl)benzene is an organochlorine compound that is toluene in which all three hydrogens of the methyl group have been replaced by chlorines. It is used as an intermediate in organic synthesis and dye chemistry. It has a role as a carcinogenic agent. It is a member of benzenes, a volatile organic compound and an organochlorine compound.
114839	-0.778167 4.2627087 0.9972242 -2.3276334 -2.5175016 -5.548991 -1.7665503 1.7409275 -1.863107 2.243219 3.175063 -4.111288 -0.45982683 0.94938993 -0.22871676 -0.7022196 1.0650767 -0.51035 -6.7523236 2.5841649 -3.2671132 -4.384575 -1.5180241 -3.602533 -2.3004754 1.1804606 2.335967 3.9150596 -1.5216558 -4.1419606 -0.06623694 -3.1165488 -1.5653677 2.8012826 4.33671 3.763207 -0.88917106 3.507328 -1.3231436 2.6298172 -1.6474177 -0.8149045 -0.24920794 -0.9330708 -3.0343904 1.2823422 0.27344447 1.8024936 -1.832937 3.9775474 3.6804085 0.9610808 2.108522 1.2791543 1.9096984 0.10838684 0.9259418 1.3855442 -0.767202 -1.5861455 0.3343342 -2.8328674 2.397463 3.3739734 -2.3204625 0.955833 2.9681017 1.238158 0.27263722 -0.7620975 1.4164762 3.4147222 -2.4537373 0.8755772 -1.9778675 -0.1368367 -2.9558792 2.0397396 0.9039861 2.1644034 -3.5468488 -2.803782 0.09538057 2.1811557 2.329687 -3.1850538 1.0133114 1.5084947 4.2352076 -0.27010223 -0.1587794 -0.8622084 0.2922489 1.8346295 0.6264524 2.5230763 0.12054712 0.1986537 -2.1653395 -0.6847985 2.3394613 -0.3889559 -2.9857082 -3.6001225 -0.50538826 -1.830125 -2.935698 2.225205 0.5795752 1.2123451 -2.4799404 -2.108329 -3.7559626 -1.0407987 1.7057066 -1.3710678 -1.8949215 2.8042407 1.5948334 3.218722 2.0164573 1.5075697 -2.6853378 -0.7016499 0.7615733 -2.7684493 4.394512 4.9266834 -2.4016476 1.1217892 2.8053021 1.3670417 -3.1423562 2.4411418 3.6614573 -1.3645833 -0.9176558 -0.42104888 7.1178665 0.9545993 -1.7162123 -0.5336443 0.10581623 3.2352037 4.836011 -5.315299 -0.76147896 2.8408437 -1.3763896 0.4783765 0.50134856 0.20137218 -5.0836544 0.68346834 1.2093117 0.54136014 3.1985343 2.7828 5.0583196 -1.5164859 -4.343956 1.5568612 -0.17888254 -2.5322375 1.2508283 -0.42348188 4.6478515 0.85716736 -1.5601822 2.258104 -0.043173134 4.629283 1.5830572 -0.8375572 -1.9140004 0.9409287 5.37856 4.455477 -2.2060697 -4.2772174 -0.27154416 -1.6468617 -4.5443716 1.6221253 1.9511391 -0.32379225 -1.0035272 0.18774886 2.234149 1.7830106 3.0521407 4.0344243 1.132293 -1.1222918 0.7579391 2.1208782 2.6047022 1.136654 0.23684968 -0.3862641 -1.05875 0.5833031 2.218514 1.600088 2.3057227 -0.4407801 -0.44412494 0.19305225 2.0889177 1.2702637 2.2684534 0.025068283 1.016829 -0.45657158 0.010783836 0.2969519 -1.4712622 -0.9200398 3.0272033 -1.7995902 -0.63825876 2.6262643 -0.6673164 2.8827806 -3.7500315 0.7103752 -1.981692 2.2783961 -2.6601362 2.5094569 1.0784599 1.1732385 -1.3648294 -0.5330118 2.244814 -1.9098157 1.6521685 -0.7773434 -3.5551233 -2.3937163 -0.63910425 -0.45568764 0.745673 -1.7730757 3.7147374 0.7559862 -2.7803588 -0.07005876 -1.6670566 1.8484901 3.4760046 1.6492239 -0.03917171 2.1793885 0.23468962 -2.1527262 2.4505346 -2.0098608 -0.7390766 1.0240867 0.9735875 -3.3782022 0.32683426 -1.3959335 -0.20271108 1.611577 2.6518996 0.25852877 3.1457682 -2.3614507 0.51838255 0.049620405 -1.7108507 0.2142659 3.3702784 3.9660487 -0.9890087 -2.1595237 0.8232287 -0.14397183 -2.935148 2.109604 0.0139320195 0.5869817 3.9266324 -0.2520327 -0.58946353 0.4859234 3.5563345 1.1749171 2.48193 -0.86928 3.8035355 -3.132788 -0.7244062 -3.778715 -1.4043412 0.08844784 2.2007077 2.125959	3-deoxyglucosone is a deoxyketohexose comprising the open-chain form of D-glucose lacking the -OH group at the 3-position and having the keto group at the 2-position. It is a deoxyketohexose and a deoxyglucose.
121596229	6.8571467 4.2833886 -1.6835189 -2.586899 -3.3630488 -10.640458 -6.4879837 0.7562717 3.0416589 9.751117 11.375694 -8.008578 -3.7348742 11.378334 4.4145045 -2.6415482 6.7394543 -3.2475052 -13.01253 9.560013 -12.059831 -8.132004 -8.485843 -2.305367 -10.448484 -0.25285545 0.78051233 17.718729 -5.6432085 -4.542158 -0.6306257 1.7375044 -3.9967256 8.707405 11.873153 0.4876545 -3.8426871 6.234029 -6.5997796 -2.442438 -5.5927114 2.2622473 12.471318 3.6712046 -3.0973523 -2.7577083 8.203385 -4.7045584 -5.160597 8.603379 7.166991 -3.340628 8.980736 0.5594577 0.6136938 8.470211 -2.5176282 7.62236 -4.536263 -1.3719916 7.6773496 -7.459252 -3.8203187 9.810727 -7.8083444 -1.1816893 3.611849 4.30496 5.353556 -3.8498447 -5.042465 0.5157889 -3.3510308 -1.2200208 1.6986688 -8.445832 -6.8564925 13.401475 7.2025685 8.909824 -2.2273452 -3.1566474 -2.3126526 7.9032063 1.5749037 -8.928879 1.4049213 -1.7107162 14.756696 -3.9956558 5.0395412 -2.524138 -7.792716 4.2349634 -3.5410364 6.174006 4.2530336 -1.7153943 -4.606039 0.5174642 -3.1868238 -7.2211165 -11.037222 3.0541737 5.8813877 4.068684 -10.644763 -12.191551 -5.6735864 8.171785 -16.016546 2.6022947 8.2925005 -0.9820044 8.619456 -3.6514475 0.061012335 0.44224235 4.300256 11.850748 7.043496 2.714755 -7.0467725 -7.741947 9.303353 -11.744932 13.42032 2.487269 -4.0246162 8.073865 4.8046784 -0.9276394 -8.235493 4.388739 5.460271 1.7301276 12.089056 1.4933228 7.2294054 7.7543077 -9.395892 1.4580349 -0.03234616 2.277863 5.505918 -2.5954306 -7.3903565 9.186801 -3.135334 -0.7906194 -1.0386158 -3.9291537 -1.4856538 -2.3130016 6.8528295 -0.4609761 5.2436275 2.6089025 6.364536 -1.4643524 -8.098662 1.5395329 -9.888616 -0.105924085 -11.590972 -5.288442 10.632067 0.91907656 -7.1027136 -3.0949564 3.1410565 4.987248 3.3824732 0.90947807 -3.779815 -1.5398154 3.641755 12.835138 -1.7492592 0.5536002 -3.4523625 13.774678 -7.028014 0.6718685 5.3257313 2.6911097 0.8828385 -0.20413192 4.779539 4.5126767 9.2183275 10.968102 7.313636 -4.2305417 1.0884717 -0.98246473 8.431413 1.282254 1.3189477 3.2662067 1.6036005 -3.39623 11.044478 10.804118 7.490807 9.053756 1.8234546 1.6550117 2.7931387 10.682733 -3.6322434 -4.04055 -9.228906 -4.4592 1.6209418 3.1625564 2.4525359 -7.321644 -4.521253 0.49740875 2.5411148 -7.0197253 -6.577297 1.2488229 2.4753106 -10.216347 -3.4271286 2.921486 1.0226107 8.514955 -0.78653705 3.2192187 5.775031 2.3826542 3.0176435 3.2199514 6.4495215 1.5807343 -3.417955 -8.601093 -4.9092484 -3.8862412 -2.767111 1.7089849 -6.2222214 1.6580842 3.2099183 3.3800507 -3.9515738 -6.0832534 1.04185 2.6670346 0.7160728 2.185694 -3.5304623 7.957341 4.9505744 -6.936716 2.049731 2.4552517 -4.3622694 1.7121711 -1.9873124 0.96904135 -4.837806 -7.1554756 -0.6564601 -0.26180577 5.763491 3.2861712 -1.4034278 -4.590577 -4.3447957 10.936464 14.225364 -1.9435823 0.8816026 -5.5096893 1.3086551 -9.364839 -10.762901 -6.319875 -2.2033083 4.534283 6.4737296 -11.984489 -8.063949 -3.8106415 13.960646 5.1110635 7.9995265 -4.120866 15.747959 -2.8567152 -2.8528576 -12.077178 -1.9837646 -2.8894231 5.324241 5.928208	5alpha-pregnane-3beta,20alpha-diol disulfate(2-) is a 5alpha-pregnane-3beta,20alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-pregnane-3beta,20alpha-diol disulfate. It is a conjugate base of a 5alpha-pregnane-3beta,20alpha-diol disulfate.
6930479	-2.1869988 2.5701742 -0.20081827 -0.23140815 2.0307949 -3.6119435 -3.674511 1.7194862 -2.1672535 0.95646054 2.1574006 -1.8059266 1.3516922 3.542658 2.667438 -0.9533066 0.8286366 1.8991294 -4.2212973 2.3804183 -3.0266068 -0.49577683 -0.5538187 -3.073585 0.32577088 -0.32764584 -0.85232264 3.4510443 -1.5793121 -1.3040557 -1.728905 -1.852471 1.6846154 0.22054756 0.678787 2.0256994 1.3963646 2.2351828 -0.48585224 0.1749841 -0.5759332 -0.88678956 0.73081493 -1.8080741 -1.5152035 -1.0801482 4.2190585 -0.23805177 -0.36792472 2.1843677 3.2118154 -0.15798305 2.9464927 1.3613286 -1.4680167 -3.083897 -1.3787104 -3.6896684 -3.3978786 -0.15367615 -1.7209637 0.820544 0.10521796 0.37029225 -1.0687152 1.7249107 -2.9618556 -0.4131818 -0.40643397 0.59038204 -0.854112 2.4845016 -0.4804216 -0.49405718 -0.83434165 0.285657 -2.316228 2.4443572 2.2175336 5.070276 1.8205612 -0.38394922 1.0879989 0.72684896 -2.455069 -0.317443 3.40908 -1.3013656 2.456682 0.21059933 -0.50563914 -1.134994 -0.4461223 0.0057274997 -0.29594803 0.40148306 -1.4224998 0.43833935 -4.512233 -1.2317395 -2.362209 -0.68211776 -3.2355003 -2.1222548 2.855865 -0.38028687 2.843557 -3.5412667 0.88117707 0.6141832 0.16012534 -4.3023086 -2.548245 -0.3165105 4.589161 -3.0278258 3.7217133 0.03140196 1.1750108 3.5738473 1.8520963 -0.5394903 -4.206221 -0.023297131 4.1843734 -4.0915713 2.0899203 2.3582368 1.4703648 1.7587041 4.7319837 -0.42795005 -3.9030986 1.0458835 3.6812854 1.8819449 -1.0464005 -4.622884 1.1393335 4.45689 -2.4666495 -0.032474756 0.8753867 3.5157125 5.659357 -2.6071534 0.64290774 0.7598059 -4.520894 2.5090544 4.8604217 -0.527775 -8.141361 -0.18194248 -0.5663595 -0.19951773 3.2371364 -0.50101453 1.3014433 -4.375081 -0.4946026 0.8465228 -1.7547456 -3.1753194 3.1619952 -3.09333 3.462771 1.668614 -1.4512827 -0.6791025 -1.6621342 -0.48259544 3.0247083 -1.7748592 2.8643653 -2.3079057 1.2610353 -0.3723227 -2.1645613 -1.9970253 6.1033416 -0.49864382 -0.9577116 -1.207704 3.4405296 -1.4790995 -3.995609 1.9809934 -0.74580204 0.255742 5.404723 0.25985208 -1.561595 -0.86572087 -4.4774303 0.3241967 1.7335538 -0.30864787 -0.8994576 -0.77434963 0.3941468 -6.32067 2.4380481 0.38538554 -0.43396044 0.84047186 0.810506 -0.5538293 3.625196 2.6738122 -1.4218204 4.866646 0.69896734 -0.6559768 3.0286174 0.009607859 -2.1885157 1.9024888 -0.7407638 -2.5291603 1.0975721 -3.169578 -2.2378213 -1.8902513 -4.719701 0.013360441 2.1002743 -2.2654903 1.0875082 -1.544997 -0.33634317 3.4452224 1.4110049 -0.42257893 -0.8867253 -0.8254442 0.096441284 0.031518225 1.4913838 1.0559018 1.7193842 -2.8750668 -1.847903 -0.8908402 0.0070567485 -2.0295002 0.43717998 1.06851 -2.430881 3.2867875 1.2442687 2.9877958 1.48219 -0.44813323 -2.9003804 -0.20675999 1.9162607 -5.591328 1.5311127 -3.0364249 -0.08998865 -0.92664933 -3.401692 0.9180398 -3.4021583 -0.58395255 -0.12192405 0.82969666 1.0001259 2.2143328 1.0486658 -0.1754988 0.37059155 4.9250917 6.1076117 -2.6977148 3.3279605 2.0876138 -0.62674737 -1.6932576 -2.1008952 -4.9911 -4.647163 3.2299354 2.4070084 -3.136908 2.1792824 0.12321163 3.3256505 -1.0189173 1.8772148 1.4819031 3.4305391 -2.0782337 1.3437605 -1.1782246 0.22360715 0.14414115 1.2452906 1.8551039	Indol-3-ylmethylamine(1+) is a primary ammonium ion obtained by protonation of the primary amino function of indol-3-ylmethylamine; major species at pH 7.3. It is a conjugate acid of an indol-3-ylmethylamine.
107735	0.36790246 1.0412531 0.3490703 -1.3677709 -2.1731036 -2.5668209 0.17537823 0.94955677 -0.4145495 1.2958912 1.2891 -0.7287962 0.29429263 -1.4593846 -0.6302842 -1.5701083 -0.1532788 -0.35036898 -1.4972919 0.53426296 -1.0623643 -2.3508415 -1.1322142 -1.6685171 -1.0055068 -0.12946609 1.4306601 1.6688558 -0.85415256 -1.9213414 -1.1545203 -1.8190153 0.3851221 1.1640627 0.8974726 1.3891298 -0.039923903 1.079144 0.6843777 2.8607955 -0.670663 1.1113459 0.42826116 -0.2638441 -1.147359 0.6916188 0.14417961 0.21510784 -0.97046006 0.4706259 2.6061215 -0.2656743 0.8225009 1.7678244 1.7754314 0.41315317 0.57539433 -0.89317036 -0.3438639 -0.284811 0.72967446 -0.30416226 0.23831275 0.62021565 -2.0322878 1.4994651 1.5521021 -0.015110403 0.85452 0.06292799 1.4824684 1.5751921 -2.6127672 -0.6117337 -1.1624694 -1.1071795 -2.0676599 -0.7787507 0.2131392 0.5166764 -1.6223689 -2.134248 -0.8322605 0.5448499 1.4851856 -1.1001242 -0.52857876 0.88253444 -0.10532518 0.57815176 -0.5086007 0.63426566 -0.21684772 1.9592679 -1.1491289 0.7086574 1.7306451 -0.90379816 -1.0061197 -1.2012777 1.2967514 -0.8970398 -1.0726833 -1.2925515 -1.2501256 -0.5673351 -1.1511886 -1.096937 0.11027238 1.3070288 -0.18036008 -0.62516093 -1.5288855 0.13361584 0.97070503 -0.02987364 1.012346 0.76464266 0.62946415 0.8298628 0.54793924 -0.8072742 -0.17944218 -0.7165772 -0.18486919 -1.2110388 2.384084 2.0494297 0.18234003 0.76862264 1.4086689 0.4110573 -2.7773468 1.5458463 1.4134442 0.6653111 0.35607973 0.19039728 3.658576 1.0185751 0.011050478 -0.5815557 -0.9890359 1.8719335 2.4414387 -3.119834 -0.2652696 1.2731574 0.26023272 0.32311678 -0.36231822 0.12369261 -1.8727826 -0.5310585 1.2082822 -0.049910933 2.146388 0.45123476 1.5147161 -0.46932614 -3.0617158 0.76305175 -0.2593284 -1.7081319 -0.16202179 -2.355897 2.1502874 1.6151524 -2.5709813 0.41402006 0.333388 1.6258464 0.77641845 0.62270683 0.18812774 -0.7833831 1.9725393 2.8097074 0.21045114 -1.9058517 1.309617 -0.33308345 -2.1217644 0.9003292 -0.1945571 -0.40519196 -2.204276 0.9944074 0.3388927 0.2651372 2.0605364 2.0474153 1.3920202 -0.32221237 -1.2687463 0.30435294 1.7457572 0.6111157 0.09116611 -0.2875975 -2.3195276 -0.47134912 0.33578438 2.342202 -0.7963344 -0.35307774 1.5987523 0.43939415 1.4228472 1.5697113 0.059052944 -0.23165871 0.13826835 -0.40260035 1.8800904 -0.04090507 -1.5187596 -1.0446435 0.9678055 0.86185664 0.43144998 1.647538 -1.989795 1.080274 -2.055104 0.46567902 0.27547356 0.967876 -1.542835 0.47835857 0.32961348 1.1932322 -1.66417 -0.7727933 0.89827716 0.3207606 0.7519456 -1.1275555 -1.0511414 -0.46451426 1.348788 0.6540548 -0.5802716 -0.5870882 0.5009618 -1.4855366 0.28498033 1.2075889 -1.0642953 -0.1938686 1.6213477 0.6500101 -0.5550428 0.625566 -0.6230957 0.105130374 0.85916924 -0.5521353 0.6923581 -0.77174383 0.26997563 -1.9291663 -0.13683885 -0.7136986 -0.7321811 0.86338145 -0.005139917 0.8026385 1.1452657 -1.2386076 -0.46333382 0.49376738 1.7926787 2.3890977 0.5807495 -0.58062196 0.2695609 -0.21477367 -0.7107101 0.2670827 -1.7632812 0.8256385 -0.13107514 -0.92288095 0.51609737 -0.7819072 0.45127806 0.26851293 0.4253349 0.14298764 3.4796047 -0.19840819 1.1902388 -1.0722667 -0.36062667 -2.0389419 -0.07715525 -0.21587084 1.8687365 0.7303334	Pyruvate is a 2-oxo monocarboxylic acid anion that is the conjugate base of pyruvic acid, arising from deprotonation of the carboxy group. It has a role as a fundamental metabolite and a cofactor. It derives from a propionate. It is a conjugate base of a pyruvic acid.
10470	3.0041475 3.3581924 1.3602757 -9.100501 3.2803304 -5.16632 -2.399653 8.273353 -7.372151 3.8256326 5.630984 -11.484071 1.3559613 -5.175134 -2.9403644 -5.605617 -2.9453568 7.6531653 -10.54049 -1.8372625 -6.644313 -4.218013 0.8085933 -18.067839 -2.1304123 11.201721 0.29857916 9.9926195 -7.8495283 -6.1436787 1.2400286 -6.038828 0.06470634 7.6761985 7.267922 7.7614346 -7.8437514 19.493238 -3.0398984 10.455655 -3.7178936 -12.370343 -0.42628658 -2.135209 -13.275534 -0.68707675 -4.230745 4.257861 -0.6692733 8.398001 8.480976 5.1994534 7.304156 8.117598 5.6870975 -10.10307 2.1003957 -2.4594946 2.0055614 -3.7684724 -2.7403026 -14.658743 0.9516169 16.536348 8.938546 0.3543535 -2.2710578 -1.5667546 3.862187 -2.9049046 -0.52134085 -3.6918156 -4.8770165 8.412633 -2.283632 -0.16852614 0.19471458 6.9829073 1.2468275 1.0659028 -8.937602 -3.0607376 0.773763 9.29693 2.865793 -0.35654736 4.0062003 3.9725044 14.905395 -7.803451 3.6415896 10.079333 7.8101435 -1.6901016 1.648419 -2.2190003 1.4951994 -0.8550982 7.1917357 11.025326 6.8785806 6.525952 -6.4750338 -0.47151318 -12.146453 8.073867 2.7083972 2.8301375 5.296614 11.9528675 -5.5062404 9.698192 -9.934181 -2.2835405 1.3778428 -1.8679897 -0.6403684 5.0627856 7.545396 13.006806 14.795851 5.8633804 -10.19899 -1.0445222 4.290622 -18.060873 7.7944837 12.773365 2.4698732 6.9641633 15.040932 -10.317237 -4.3563914 4.6680064 8.07495 -3.5016062 7.266737 4.45239 17.425451 -2.047267 -9.614016 2.3112867 0.7249533 6.4665484 14.261207 -19.543062 -8.074625 14.389075 -10.39543 2.2152135 4.729219 -0.79915667 -8.036191 3.952572 -8.064234 5.494567 8.093224 13.766664 18.93675 0.1544429 -12.558012 2.811222 -7.8986096 -9.641046 9.956819 2.114036 7.3745313 12.9937105 -5.38429 9.765011 5.3956103 10.714984 -1.9699364 1.167829 -3.3312871 -0.99562186 17.703228 6.0269575 -17.312412 -17.418213 2.027495 1.467168 -6.0630245 1.9157943 10.124961 6.7536035 -3.2798991 0.5453341 7.239055 12.714407 3.5404882 16.189184 -4.813892 -0.72957444 -1.7193213 2.125344 0.61995137 9.887734 7.935556 1.901624 -10.376155 -1.3382244 4.2802825 4.816008 1.5886286 -11.959436 1.5618207 0.6069729 -0.22083834 0.58023345 -5.8644786 -0.81939006 7.758488 -13.142193 1.6254367 -2.5812857 -10.91939 -2.5578337 11.633778 -5.2038355 -4.9778075 7.827418 -7.377823 6.3297396 -24.188389 3.0574067 -6.381578 0.43803963 -9.379086 10.672937 -0.97652715 2.1624885 -8.34476 -5.554093 -0.0090056155 1.1450227 14.8891325 1.3646114 -5.232708 2.713331 -1.7031769 -5.244365 4.195425 -2.6008842 3.8758163 4.4210186 4.6306443 -3.8845634 -5.8038764 9.47501 7.9562697 -2.3716269 -2.6398697 2.9883335 1.457393 -3.8558526 7.7616096 -10.371241 -9.9268265 -6.6355987 1.459311 -7.9362545 -0.68455315 -5.8026476 6.7974224 -0.633713 0.787404 -10.82637 9.83977 -3.9953167 -8.160878 -5.3467903 2.5606387 3.9485888 -0.73506033 14.348996 -6.6108823 -5.99176 9.214387 -6.685829 -7.688217 -2.1972482 -3.508877 -4.6477714 10.701223 5.1345606 2.389156 -0.04945554 8.432384 7.666113 11.360316 2.8634756 7.0958886 0.84381545 4.451519 -9.707156 8.83489 -1.3308984 6.678705 7.535769	Octacosanoic acid is a straight-chain saturated fatty acid that is octacosane in which one of the terminal methyl groups has been oxidised to the corresponding carboxy group. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of an octacosanoate.
5460765	4.991775 8.930058 4.279255 -1.6471907 -0.43847054 -11.222855 -0.20900309 4.405024 5.655131 4.5203123 6.4002585 -3.365579 -3.6222985 3.6963036 1.2166522 -4.2761045 2.5568807 -1.0676955 -12.128413 5.0403867 -6.144097 -10.015962 -8.8609085 -1.380117 -8.513266 2.4353745 0.112490475 4.518502 -2.4727807 -4.9400864 -1.9142628 -2.0712214 1.0300488 4.076799 9.239252 1.3336978 0.03277441 7.0762215 -1.7825555 -0.63507134 -7.5827537 2.586346 -0.0021313876 -3.8801994 -3.7203496 2.7618082 2.8462093 0.16242696 -2.969746 1.7519605 8.480855 -3.5041006 5.6910634 1.9820669 7.8158064 -0.1682603 -3.0350025 1.2194959 -6.100635 -2.5804248 5.1283517 -4.4298005 0.9046361 6.5480676 0.5333816 0.43142152 2.6494462 0.8798192 3.1498764 -3.8253682 -0.7824677 3.3074174 -6.973759 2.279966 1.4609523 -0.08606166 -7.7960553 5.1089125 0.1463281 1.6118072 -1.5690873 -5.2956195 -2.752547 -1.4776947 -1.5990603 -1.5388632 8.533885 3.7423472 6.1983447 -0.7616619 -0.24628544 0.38992316 0.84580684 -1.4532852 -4.4007835 2.551419 9.289909 0.4156525 2.4899468 -0.3091907 6.531778 1.918285 -7.29714 -1.1853676 -0.7592599 -0.68166256 1.5589812 -2.8738508 3.7536352 5.519992 -5.909975 -0.060167268 1.7978814 -0.044056535 11.526158 -0.21766582 -2.2107713 -3.759449 5.456043 3.0954285 7.6151924 -0.1378957 -13.113975 0.28347114 3.443208 -10.287738 8.188297 7.108727 -1.2372478 6.936663 1.5522505 2.2562718 -6.9998517 6.7131476 11.957106 2.3196657 8.559573 -0.88161826 9.277325 5.214391 -0.022776213 0.01971224 -1.0542464 2.8189356 9.687652 -6.8076973 -1.7491796 10.618261 -5.0522575 1.4011247 5.2735705 3.6712267 -9.102583 -2.2307994 0.8312441 5.099136 8.427517 7.9803424 8.032425 -1.9221553 -6.0688195 2.4170625 -6.65799 -2.8874063 1.9758179 -4.369331 12.793684 2.3852162 -9.725177 0.23698205 5.9240346 7.6191483 4.5223436 -3.3911061 -3.213965 -1.4451108 8.600372 4.8161945 5.2693877 -1.0144427 -5.394866 1.5978507 -6.247864 -1.6874286 0.3696592 -1.1528995 2.4977953 -1.8477857 2.2879713 -0.4607343 2.9454567 7.474808 1.2189181 1.6258645 -2.0436614 1.9547538 4.6719537 -1.0159869 -3.9212215 0.36378622 -5.4891753 -2.27421 5.126912 8.453387 4.7370353 2.0716643 0.89078635 2.1107304 5.0471725 7.73728 0.16468516 -2.3892703 -4.2551 -2.9793696 -3.426166 0.61076224 0.14554647 3.2892165 8.126746 0.9018248 -2.9770212 -4.0827117 -1.7037722 4.9911113 -2.8275928 -7.3720803 -2.7249188 -0.12760465 0.8602082 0.21625787 -0.24584015 3.5703733 0.9247894 2.1451283 -1.046312 -2.107099 7.0429897 -2.7704477 -3.8595483 -3.2609375 1.3302367 -0.12931424 -2.0934238 -2.7280402 7.1213865 -0.27943137 -1.5852898 -0.09060763 1.6122341 -1.5813267 2.023803 0.053522363 -0.9960582 1.3459733 1.8865855 4.1228166 -1.5454718 -6.8332963 -1.9854692 1.2801183 -1.689633 -0.78380376 2.9449737 -0.87270397 4.0367928 -3.2574706 0.7898612 -0.7478577 2.440989 -2.8869004 1.663965 2.8212466 3.8024802 -3.0002728 9.363531 7.634534 1.4742357 -7.3805437 1.013158 3.9443073 3.6588328 -5.8785286 -5.5891843 -0.20296237 3.9396448 -6.3524814 -1.3269464 -3.688487 3.8179185 1.5407795 5.479648 -1.6737351 8.03387 -2.150274 1.7935834 -5.3316646 -3.7673993 2.0824661 5.8724685 5.189976	Beta-D-fructofuranose 1,6-bisphosphate(4-) is a D-fructofuranose 1,6-bisphosphate(4-) that is the conjugate base of beta-D-fructofuranose 1,6-bisphosphate. It derives from a beta-D-fructofuranose. It is a conjugate base of a beta-D-fructofuranose 1,6-bisphosphate.
99148	-2.2907987 5.3233104 -4.670077 -4.9387574 0.17965537 -8.757231 -5.1764345 4.3318095 -2.5098732 1.7197496 5.9205294 -8.598867 2.4712527 11.24955 5.609026 -1.6888795 4.2989616 2.8156013 -11.372014 3.5510745 -2.2406247 -5.5745974 0.25185376 -6.3262405 3.707403 -2.947257 -0.66173166 8.026809 -4.19651 -3.587359 -1.7207466 -0.99883354 3.5039682 2.9002225 -0.17562154 5.2087107 0.9761191 0.47405177 0.22437605 -0.8499695 -1.1926924 2.2125204 2.4566836 -7.3189096 -0.76569295 -2.947543 8.658213 -3.6894717 -0.4764506 5.431128 7.7272344 1.6224009 1.9092281 4.399511 -4.3529735 1.0962049 -6.4620214 -6.964786 -2.8478913 -0.41558874 -3.9143012 -0.29094458 -3.6212134 -0.35785815 -1.6333249 2.0015957 0.4010154 2.9561653 -4.765237 7.8948865 3.1009014 1.5366168 -0.09578467 1.583467 -1.7567984 -5.372894 -6.7048154 9.618299 9.328331 9.645547 2.1352916 -4.695492 1.1706965 -0.11122682 -1.6755378 -0.88685185 2.3421698 -4.0845175 10.475333 -5.9061937 -1.0139048 -8.8801985 -1.0747589 0.16146584 0.227097 2.3269703 1.9183983 0.47247726 -7.89183 1.1018718 -2.1208475 -7.094358 -10.083974 -3.2422867 8.841129 0.42774943 -1.054496 -4.8112817 1.3085033 -0.8209359 -5.6087227 -4.969905 -3.3348572 -2.8633714 9.245026 -3.3950121 4.385396 -2.242786 1.9836501 8.442201 1.5032 -1.5189091 -7.2729087 -1.6400481 9.071172 -6.2884574 4.673977 6.6326966 -1.0810733 2.1202753 5.912831 1.2860092 -7.9779186 -2.4032462 10.979896 5.1034765 -1.3909324 -3.836139 2.9308062 8.5806055 -3.1229763 -0.8332675 -3.2896976 4.678257 11.245998 -6.160261 -3.0220041 0.64965737 -8.013642 1.1953309 11.996667 -5.3029313 -17.646616 2.9230542 -4.0586443 0.904631 5.8101983 1.0926298 -2.7980065 -9.460876 0.2417631 1.246606 -2.9472604 -3.2347896 7.766891 -3.5645568 12.97666 3.4069853 -1.7943087 -6.785523 -1.4354417 0.7413449 7.852378 -3.2509327 0.83159465 -2.9846053 4.9725814 -0.8528386 -5.204836 4.096546 6.6119857 -2.4845507 -9.488432 -4.359474 2.9520733 -1.9221197 -7.768776 5.1258016 -3.098258 0.15855464 6.96495 0.22208525 1.1317351 -1.8077284 -8.988674 -1.8589745 5.9951696 -1.4746538 -1.9354087 -1.7328291 1.3174117 -14.703331 1.6363852 2.875305 1.6825135 2.169466 -0.35505915 -3.7133832 8.490467 3.085279 0.15144202 10.92681 2.135442 2.2203505 4.689882 1.5119286 -2.6101954 4.296302 -0.3719399 -4.783928 1.4425597 -10.542731 -4.724445 -2.2772398 -7.8082523 -0.4311865 8.755507 -4.3030453 1.5930908 -6.5549903 4.604511 9.830259 4.137992 -3.467753 -4.0457826 -0.23079757 -3.5901134 0.37688744 1.8405797 -3.8612952 -1.4091535 -7.7407055 -6.448832 0.87183774 0.28609762 -5.396204 4.3576713 -1.5547137 -2.3656168 1.8667448 2.7647681 7.1588235 1.8046072 0.48478153 -2.9932036 -0.34877622 4.6839905 -5.704234 1.609766 -6.5484643 -1.3054348 -7.1321783 -8.006699 4.499998 -8.220022 -0.7253169 1.0858219 2.5305314 0.14060357 4.6093683 3.6358294 -1.5619881 -1.2263052 12.827807 9.922123 -2.4393878 5.0097194 6.3090105 1.2236964 -2.314237 -9.78525 -9.683578 -5.2759604 7.697298 5.4283543 -6.647608 3.5807977 0.020678408 8.835171 1.8961565 -0.42138374 1.7670082 8.476018 -1.361452 1.9531503 -6.7641625 5.7908864 -1.7023598 2.1835434 6.5058208	Atromentin is a member of the class of dihydroxy-1,4-benzoquinones that is 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione which is substituted by a 4-hydroxyphenyl group at positions 3 and 6. It is a mushroom pigment isolated from several fungi species and acts as a smooth muscle stimulant, and exhibits anticoagulant, antibacterial and antineoplastic properties. It has a role as a fungal metabolite, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a biological pigment, an anticoagulant, an apoptosis inducer, an antineoplastic agent and an antibacterial agent. It is a member of dihydroxy-1,4-benzoquinones and a polyphenol. It is a conjugate acid of an atromentin(1-).
5282348	3.0921996 2.7954183 -3.7744777 -8.289014 -5.4347115 -1.6865767 -4.224348 4.7089567 -1.2550323 6.0048575 9.046614 -8.211762 5.2311926 11.350267 5.936791 -5.3432913 9.601855 -0.1411921 -13.777342 -3.1897564 -0.08174884 -7.8958697 -3.2819734 -7.284675 -3.032531 -0.57292324 1.6425186 18.524544 -4.258429 -6.919944 0.4102626 -0.7193184 3.4935975 5.45334 8.906499 5.8530903 0.2571682 5.58168 0.112794176 -2.3544743 3.8352218 -1.3463888 3.4212832 -11.739328 -4.3956127 1.1706047 3.5049002 -0.9196498 2.1486487 7.730208 6.3273273 -5.092663 7.085763 8.806241 2.4101071 1.2926849 -4.836685 -3.0766897 -1.449806 -4.7742043 4.550496 -6.7441754 -0.9773951 10.17491 -4.064452 0.4519678 2.7707388 0.7773788 4.835892 0.6108291 4.1221466 1.1405094 -9.148088 -0.5366828 -1.0007485 -1.8068913 -5.6864057 7.9648433 8.872767 0.7446305 -3.6514754 -1.1876905 -1.6311703 5.928493 2.222206 -2.2976332 0.7434244 -5.3136516 10.453571 -4.788475 -1.027612 0.5026539 5.6263795 -0.25903323 0.7245536 3.541759 3.9699738 2.7394326 0.0862876 -1.2812028 2.0220869 -9.403456 -9.00272 -2.9046082 -0.93610185 5.5889173 -1.3830675 -5.415397 4.6709237 3.1655383 -5.304125 3.3063767 -8.021569 -3.2272165 1.6754786 -5.494549 -1.4974793 0.7576362 5.0696783 13.523485 7.8994174 2.8503287 5.2002945 1.0058477 5.8112063 -16.263975 10.040815 6.3812065 -3.3289862 9.846075 5.4988294 -1.0998662 -12.534056 3.7203472 11.737326 1.6288227 -0.7530077 4.0750217 16.624132 12.392293 -8.228161 -1.5150405 -3.9973516 7.186648 6.178923 -20.506474 -4.8351045 3.400171 -12.808639 1.1383321 -4.3161926 -2.044285 -18.696508 6.6303473 2.3716917 -1.7906907 6.0337067 10.07267 11.222433 -8.661622 -11.241649 3.3712404 -3.2968388 -10.021929 2.1514993 -0.5051974 4.4901676 11.167774 -6.389183 -0.06630226 2.1821618 9.961607 1.0552267 2.2036386 -5.408786 -3.7435327 8.287874 9.098178 -5.5346394 -2.288798 1.7209136 0.5741368 -10.091324 -2.0995634 7.825843 1.675138 -8.503571 3.2404287 0.38130063 4.025171 3.7814314 10.368361 2.975758 -4.0425344 0.024987593 -0.54950076 6.774768 -2.5908823 2.1666434 3.2510853 0.6830246 -1.1776862 4.8992686 6.1405053 -2.393684 -1.05664 2.5969305 -5.3499966 4.2017007 1.8919172 -6.2851076 5.7022915 -0.05113203 -9.0499 5.0558486 -2.5487492 3.0833619 0.35514954 5.321684 -1.1497923 2.4525466 2.9890883 -8.881121 2.758638 -10.921938 2.2449548 0.95473933 0.1433863 1.1756171 0.16073859 3.895507 5.6696987 -0.4019241 -7.226962 2.2046726 1.454561 2.1157455 -2.9560227 -3.6696265 -9.2196665 -0.89164656 0.7530714 -3.4973478 -1.7218359 -3.7407384 1.5335857 1.8305742 2.0025089 -5.1590986 5.463382 1.9563439 3.0917451 2.5314162 0.83283335 -0.077054575 -1.5727491 6.1059303 -5.6216803 -0.99662685 -5.970653 -2.759905 -8.16015 -6.139807 2.4830987 -5.1207204 5.149398 2.7621553 1.7816784 3.3300788 0.32772988 -1.5907285 -4.085652 2.581456 9.54965 3.100699 1.0719125 1.0164235 6.243791 2.8357925 -2.5590096 -15.250998 4.2267566 -7.473437 1.9424636 6.38939 -4.252168 -2.8850894 -0.20634165 12.604109 6.9587307 7.0223613 3.3912685 8.962466 0.24576297 -1.772042 -9.77525 3.3390388 1.974654 1.6998345 3.6963093	Beta-tocotrienol is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5 and 8 and a farnesyl chain at position 2. It has been isolated from various cultivars of wheat. It has a role as a plant metabolite. It is a tocotrienol and a vitamin E.
11446863	0.857768 5.5606165 -2.2341383 -0.7997367 -0.0033131838 -1.4905341 -0.89653236 3.3364327 1.3861719 1.2547812 3.154566 -3.127954 0.5458502 7.3511667 0.77798235 -1.1638001 2.6351385 -0.10473961 -7.249435 3.8121488 -2.7086625 -2.7583609 -2.7549534 -0.88729227 -3.054135 0.5246115 -0.5617174 3.0082238 -1.5817647 -2.0491266 -0.068495095 1.662763 3.1804996 3.718371 2.9030244 3.1979032 1.806776 2.314353 -0.35067302 -1.5002395 -1.0138074 1.9324268 -0.7745464 -3.228928 -3.2184954 1.121753 3.8975785 -1.1787839 1.4889479 0.3025576 2.7837362 -2.2871218 1.5674211 2.4452822 2.02888 -0.8981283 -0.24747951 -2.0939884 -3.5938983 -1.4859439 0.12304344 -1.1222515 2.639566 3.5323586 -2.0208552 0.32120037 -1.7076806 2.176869 0.5782975 0.08420843 0.7647234 3.3019776 -4.493317 -1.5448866 0.32257393 0.68915915 -3.8224564 1.804639 3.2861385 3.1538577 1.0978796 -1.4008932 1.2162791 1.2884593 -2.2456648 -0.208511 3.3812459 -0.15588403 3.261515 -2.4352355 -3.3207836 -0.54100424 1.1803758 -0.11455335 -1.019045 1.8521345 2.8135154 0.8255524 0.616752 0.29334837 0.91774106 -1.5106833 -3.81839 -1.3203347 1.1625506 -1.2974507 0.9944454 -1.1294892 1.7706188 2.5507236 -2.543794 -1.7186936 -0.87821096 -1.8416715 3.6333134 -2.2619677 1.5256822 -0.20360391 1.2925324 2.528779 2.356864 0.6214193 -6.9047394 -0.90188324 2.50097 -3.8556328 5.559935 1.0016791 0.59390235 3.7029717 2.572575 1.6924007 -5.281483 1.5562475 6.607531 0.5912203 3.570777 -0.7962173 5.379775 6.087984 -0.51236796 -0.9162964 -1.7248459 2.9210982 5.352933 -5.0483656 -1.7354739 4.5806847 -5.0878615 1.8808906 3.5183783 0.500009 -9.193971 -0.04192774 -1.0773959 0.0069277287 4.332776 3.300739 2.2716138 -4.568411 -0.71002585 1.1233907 -6.238786 -0.586738 1.8833357 -3.597809 4.9514513 2.218041 -1.411861 -0.7315625 0.1115447 1.1568025 4.1391726 -1.8788441 0.050244465 -1.9155661 4.0719213 2.5078874 2.3928084 1.5220634 0.73332584 -1.0225399 -1.4388919 -0.9924551 3.5416884 -1.4862846 -1.3577168 0.8739203 -0.09408221 -0.93183255 4.9531507 3.329918 0.40570205 -2.661419 -2.0700097 0.50188494 -0.104501665 -2.6521223 -1.9281402 -1.0869178 -0.47529697 -3.2142923 2.9165404 2.204113 0.23463067 3.326346 -0.35435033 -0.28479356 4.347239 4.465145 1.139038 3.8864903 0.7413287 2.1800072 1.8883023 0.5869919 -0.12255916 4.2406454 1.8405801 -0.6700754 -1.4472768 -4.3942375 -2.6039722 0.5097252 -3.1328604 -2.9399803 1.7015774 -1.9934305 0.09146073 -3.2762208 -0.542595 4.3615017 -0.39456126 -0.72741437 -1.3932762 -0.38893506 0.7988477 -0.13053665 0.8312744 -0.28892457 1.625223 -2.2459455 -2.3515751 -0.5682189 1.6804777 -1.7804933 0.8568362 0.7078475 -0.025853828 -0.115636654 0.9301583 1.6262068 1.5767213 0.13727015 -0.8082928 1.3218709 1.0052086 -4.009166 0.061012637 -1.3052291 -1.0364058 -0.64706945 -2.7271104 1.3501456 -2.1764421 -0.38375044 0.91941476 -1.656485 -0.39753297 0.16596395 0.5514617 1.4034164 1.944858 -0.77138907 3.5880237 -1.669689 1.1563083 -1.0060377 -0.13758919 -0.39255792 -0.51580244 -3.5529199 -3.2524204 2.0838478 2.1615517 -4.3792377 1.0293981 -0.22896409 1.582151 -1.0306855 0.48819345 -2.0128105 2.9854825 -2.8107936 -0.5826387 -2.8812919 -1.3514779 2.3424532 0.7669138 1.668079	3,4-dimethyl-1H-pyrazole phosphate is a phosphate salt obtained by reacting 3,4-dimethyl-1H-pyrazole with one equivalent of phosphoric acid. It is a nitrification inhibitor and when used on crops, it prevents nitrogen loss from soil, increases nitrogen use efficiency, and boosts crop yields. It has a role as a nitrification inhibitor. It contains a 3,4-dimethyl-1H-pyrazole.
86289755	0.82256144 7.2507105 -0.62166196 -5.6243834 -0.17142166 -13.065438 -5.478638 5.0167384 -1.2239802 3.7810652 5.918858 -7.329722 0.6632681 6.1856284 3.1620386 -1.5720437 4.6317973 2.115113 -18.524406 7.621326 -7.297433 -8.462779 -2.367027 -12.0690975 -6.1519833 2.1661766 0.763169 14.609603 -4.3014264 -7.57124 -0.41995722 -4.065112 0.9798916 7.249921 12.442907 6.007819 -1.4579843 12.125201 -2.534745 4.389123 -4.602677 -0.5434241 0.10938442 -4.033003 -6.997414 -3.0804873 2.2839077 1.2674496 -0.18430269 9.855614 9.643761 -0.4661439 6.853059 3.6676219 5.2606325 -5.821817 -2.788558 -0.08836499 -3.4201968 -1.7617815 -1.4656425 -5.997307 0.1400883 11.695264 -2.4570456 2.687852 0.44122636 2.488559 3.9217303 -4.8136325 -0.14680696 4.719571 -9.0094185 4.5405817 -2.667734 -1.5069174 -11.966443 10.818606 5.2128925 10.56056 -7.635185 -3.3834965 0.6113247 7.4169106 0.4362233 -4.6735954 2.34237 -0.7314532 12.876806 -5.781671 -1.4076259 0.08408944 2.938503 2.2190955 -1.4508336 -0.8644849 1.3541181 -1.4302671 -2.8178256 0.2788549 3.1152716 -1.4571321 -9.188903 -4.0215282 2.0202084 4.4921165 -0.36723542 -6.19306 1.0134295 7.9399953 -4.6624413 -1.5939239 -7.083095 -2.0285156 9.43376 -6.1429806 0.7567573 6.7411456 7.4815435 10.931465 9.622517 0.9412844 -7.9520802 -1.9232124 8.603816 -19.257616 13.557363 11.35665 -5.1156178 6.2408485 10.398519 -4.292551 -13.360207 9.281374 13.709399 1.710269 1.6175919 -3.9028652 11.84526 10.443439 -6.4648256 0.17909308 -0.8073371 6.0617776 16.834038 -14.210263 -6.131625 11.425021 -11.773263 2.7253911 7.085188 -0.24125731 -14.834573 3.6764698 -1.6799083 2.6550174 10.054386 7.3917475 14.188931 -8.485984 -12.636356 2.5619621 -6.1172304 -6.5309987 5.5993752 -3.7216353 15.668207 11.935044 -8.39886 0.7617563 2.1791062 8.216879 3.4417295 0.98912334 -0.07904341 -3.0539098 11.959751 6.863098 -9.539034 -7.9132137 5.459578 -1.0291169 -8.786118 0.16214529 7.7436624 0.6472359 -7.1806784 -0.11021298 1.9714627 4.7473416 9.652086 7.8417106 0.03223799 -1.8491008 -2.1607804 2.8527358 6.3983793 2.6710758 2.933163 1.913707 -2.8209004 -4.95571 5.7500286 7.231742 2.6511462 -2.2330885 2.7676191 -2.007976 4.9060082 4.215545 -1.8413674 2.6472142 -0.15157463 -6.843481 3.6744087 2.0669734 -4.0625863 -1.253714 4.0039387 -5.004239 -1.2015889 -0.0070164353 -7.4844713 3.240985 -15.358932 -0.007478237 -5.288563 0.7348856 0.36311704 3.8269916 3.0908647 6.670822 -0.6469366 -2.5134435 -1.6294565 -0.16954938 8.860798 -0.72497 -6.4061465 -2.9952219 -2.132487 -4.1041107 -1.4988121 -0.79770833 3.1327572 -0.019996926 1.5696018 -1.7906005 -6.253967 3.6794217 7.623932 3.847143 -1.3405935 1.426862 -1.605552 1.1552658 6.713882 -11.87852 -2.0741692 -2.8625755 -2.5577068 -4.507267 -5.258441 -1.8473486 -1.6270349 -0.5833526 3.4827347 -2.0845728 6.7595277 -0.7996274 -0.8244519 -4.026041 2.168083 7.04739 10.077308 5.4714766 0.7633277 -1.7234607 2.6983922 -3.1822555 -8.006622 -5.3346686 -3.8035522 4.178845 5.731711 -3.551808 0.67356557 -3.853547 8.639258 2.299898 5.9744205 -0.85969853 12.084785 -4.1595197 2.0183733 -10.459724 2.1537843 -1.3876752 4.0289006 6.80149	Icas#21 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,12R)-12-hydroxytridec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#21 and a (2E,12R)-12-hydroxytridec-2-enoic acid.
8134	-0.32781112 1.4662745 0.9513104 -2.0340884 0.6720694 0.5827115 -0.87219405 -0.30955455 -0.47843897 1.1224328 1.5694942 -1.9095011 -1.4841323 1.845262 -0.054129645 -1.2531393 0.4847502 0.10360262 -3.1990867 1.5523616 -1.5994322 -1.281293 -1.1923416 -3.1465976 -2.1021507 0.80969733 -0.22684714 4.1458035 -1.5001093 -1.2026461 0.6536999 -0.3895887 -0.56810594 2.2923408 2.8429422 0.86412585 -1.0353317 5.0648217 -2.011577 -0.6814506 -1.3850743 -0.8574729 -0.3637595 -1.3592128 -1.6494402 -0.5947846 0.840814 -0.34580153 0.8500139 3.0719445 1.5525771 -1.1409459 1.2253847 -0.35064977 0.18115485 -0.8128093 0.420296 -0.43981647 -0.64448607 -2.208261 -1.0953163 -1.7248975 0.9336945 2.9645333 1.2243221 -0.58480287 0.5259602 -2.363833 0.76762396 0.71015865 -0.09075068 0.55476826 -0.78699625 1.5018072 -1.1725612 0.6010848 -1.5153589 3.855893 -0.034315184 0.52574074 -1.847436 -1.1003399 -0.53375906 -0.8097717 0.25926864 -0.44163564 -0.034184873 1.4442532 6.1732635 -0.8236413 -1.432994 0.76646614 1.3608481 -0.40873736 -0.5411817 -0.40677503 0.62194055 -0.88241446 1.9950761 1.6685107 1.6727321 0.709908 -1.230309 -1.3636279 -1.7793248 1.2556055 1.5408287 -1.4423395 0.32547104 4.1286883 -2.983159 0.12499277 -3.277876 0.16963117 1.9457085 -0.50968355 -0.40589136 0.6724797 -0.2633014 2.6886327 2.7837138 0.98257416 -2.9915736 0.25812525 0.7084951 -5.6835446 4.579574 1.3558775 -1.0410782 2.6401005 3.4216504 -2.6491725 -2.0308213 3.7248785 2.4755251 2.1016552 0.38230878 1.1312803 4.862081 1.8243315 -3.2129343 1.4812996 -0.9559171 0.27909967 3.2623014 -4.306435 -1.7640369 4.324432 -2.7799327 1.6486222 1.8055627 1.1505091 -0.4718591 0.50500214 -1.8905005 2.5287645 2.7258925 3.2064223 4.8928213 -1.116944 -3.9208999 -1.0778776 -2.8532708 -1.5525732 3.1779544 -0.54630965 3.2899556 2.2420447 -2.6672075 2.8609498 3.8815742 2.7986743 1.0682652 -1.3216547 -0.7772729 -1.4583936 4.1672816 2.4962707 -2.6128342 -3.4065018 -0.7507335 0.16749337 -1.6478046 -0.57467717 1.1229768 0.8085573 0.36724168 1.4051155 0.4151697 0.7545595 0.8656275 2.7083645 -0.22692826 1.0753947 0.08173151 -0.06591147 -0.16804981 0.9733553 0.94045705 1.0397336 -2.5899665 0.20971122 1.1642652 2.9780807 1.1920366 -0.9760566 -1.4051037 0.64480436 -1.4187877 1.758124 -1.9590261 -1.8645116 -0.28941143 -3.140148 -0.59004253 0.7980398 -1.7386271 1.5300201 1.4793785 0.21400554 0.44138741 0.88470703 -1.5317355 1.604847 -4.0568337 -1.0726384 -0.4091413 0.6934518 0.20757505 -0.34279492 0.49745837 1.2185316 -1.2264318 -1.480179 -0.24485144 0.59018344 2.8018675 0.5764245 -2.1513073 0.383536 1.791438 0.4671321 0.89225435 -1.3801227 2.0398107 0.04890579 1.2471197 -0.48877025 -0.58266956 0.9163784 0.6907422 -0.03608576 2.394074 -0.3586046 0.12650347 -0.9844163 0.7188577 -3.5619946 -0.7739793 -0.940916 0.07553469 -1.6617827 -0.40882668 -1.0859454 3.9703832 -0.4583267 0.22724867 -0.12912935 0.12630698 -1.253032 -0.9675762 -0.81280774 1.9149697 -0.6060127 4.0236697 3.1373575 -0.6413095 -3.4069262 0.9784521 0.28908518 -0.92092544 -1.2479799 -2.24368 -1.2560946 3.6392112 -0.7837378 1.0312296 -0.59857905 1.9458203 1.0051674 0.15418398 0.8009428 3.2017593 -1.068403 2.988857 -2.8624954 -0.82172614 0.6678711 1.0303779 2.626133	2-(2-methoxyethoxy)ethanol is a hydroxypolyether that is the monomethyl ether derivative of diethylene glycol. It has a role as a teratogenic agent and a solvent. It is a hydroxypolyether and a diether. It derives from a diethylene glycol.
1194	1.9426081 2.829285 -2.1002305 -0.39636067 -1.9063301 0.28591055 -2.2171254 0.5845328 -1.4965672 1.1172024 1.4413723 -1.605338 -0.050333187 2.0899146 -0.3159541 0.4145921 2.7476213 0.75971127 -0.6606918 2.3228734 -1.7172993 -0.6425358 -2.5955539 -1.723524 -1.4060305 0.3307112 -0.10162955 2.4075928 -0.1174698 -0.9564464 0.88966167 0.70273226 1.1634624 3.173371 2.9230142 0.7739607 0.58330536 0.056179933 1.0821314 0.20647204 -2.42893 1.0929183 2.2836237 -0.46096253 -0.29249358 0.60450953 1.6677479 -1.4062605 -2.2487206 0.4313766 2.1236043 -0.35939938 0.11829391 1.3985599 0.38970488 1.9999952 0.05265081 0.94397277 -1.3039356 -0.17601517 1.6659468 -1.9541839 -0.7648868 2.2714355 -1.0099555 0.97480905 0.10858937 1.7635262 -0.029948533 -0.07076821 0.6927671 1.3670399 -0.97948325 -2.6219308 0.6355008 -1.2820897 -0.8437462 3.1889064 3.2898867 1.7766268 -1.3385937 -2.3925967 -0.06658992 3.0092347 1.7969829 -1.9639829 -0.5782307 -0.83468515 4.7640657 -2.307558 -0.07394034 -1.3730181 -1.2145145 1.3569227 -1.5529399 2.7538052 -0.74383926 -1.946537 -1.7711545 0.12247097 0.91182226 -4.408832 -3.2479005 -1.3709624 1.8873309 -0.02028507 -2.3314478 -0.5976192 -1.6625488 1.9034395 -0.5430724 0.25363857 0.2849243 -0.6381756 2.3652706 -2.2779152 0.21717367 0.4195407 1.9479254 3.1512265 -0.13448101 0.20432957 -2.1042213 -1.3189011 2.7289696 -1.637845 4.16884 1.1957535 -0.17381495 2.3064642 1.0035558 2.0027142 -5.414334 2.3863423 4.3858256 1.1180726 1.6321763 -0.1568153 3.371876 3.094795 -0.09889639 -0.89368486 -0.16888916 2.7446456 0.181427 -1.7304704 -2.9197986 3.2548745 -0.8214865 1.283036 -1.1224732 -0.15955822 -2.3731165 0.0028782245 0.316711 -1.975165 2.7730932 0.31993735 1.1523875 -2.0184028 -1.5999324 -0.4707679 -3.6017363 -0.6685653 -1.2638677 -3.1322575 3.255392 1.36712 -0.5823216 -0.72978294 -1.442047 -1.218308 2.2662668 -0.86821866 -0.16589612 0.36979195 -0.81855047 2.0327625 -0.44442913 1.3903868 1.553113 -0.87391365 -2.378094 0.8500368 2.0378828 -0.5079433 -0.39963344 0.46319574 -1.0008726 0.46799937 3.119899 1.3287477 2.5656204 -1.2799808 -2.2139897 0.058023468 1.3969705 -0.9994472 0.2914694 0.05301995 1.416959 -0.5089189 0.85380024 2.7440157 -0.06805791 2.0663931 1.7834102 -0.40305877 0.35270387 3.325661 0.38751882 1.1580262 0.821933 0.71333605 4.3744254 0.040216386 -0.43381438 -3.0355432 -0.15459627 1.046659 2.0739636 -1.8007392 -2.4379177 -0.43745533 -1.526718 -1.4064106 0.64638555 -0.9250567 -0.37293774 -0.3279822 -2.0416908 0.21235776 0.9395476 -0.585021 0.9614704 1.8993459 -0.015035242 0.81120604 0.43365464 -1.23509 -0.7488386 -2.7120233 -3.4732473 1.1119322 -2.4243374 -1.8383257 2.7001696 1.6882505 -1.4738821 -0.44934568 2.547861 0.9787701 1.8665776 0.3656963 -1.1763994 1.2843264 2.8593423 -3.0289016 0.95979834 -2.7219594 -2.9394376 -0.002340652 -1.9354587 1.1228983 -3.9726937 -1.5599452 0.14723453 -0.6060842 2.4626799 1.6186088 0.061274737 1.433147 1.0119085 3.507514 2.663617 -2.5411232 -1.1145234 -1.109202 -2.5950332 -1.9426259 -2.9079728 -1.57852 -0.2646204 0.6750946 0.72540903 -3.2372792 -0.9362396 -1.3425848 1.0890617 0.012050508 1.7439343 -1.2961981 1.8740677 0.27378845 -0.2548574 -3.1445944 1.2107568 -0.9331908 -0.121068865 2.0772035	1-piperideine-2-carboxylic acid is a piperidinemonocarboxylic acid. It is a conjugate acid of a 1-piperideine-2-carboxylate. It is a tautomer of a 1-piperideine-2-carboxylic acid zwitterion.
25246243	-0.42306 0.7580182 1.0680219 -3.2412443 -0.79663813 -5.177544 0.50780517 2.6121845 -3.704952 4.0636945 3.488679 -4.2048464 0.54329544 -3.1507716 -0.87835336 -2.8662293 -2.177875 0.16116205 -3.775625 0.6089401 -5.251419 -4.5791903 -3.5464249 -6.387411 -0.6794588 4.5968957 1.7958562 3.166218 -0.46370265 -4.571849 -1.082511 -3.374155 -1.2685068 3.986176 3.3173325 1.9427562 -2.3094203 5.3773775 1.2343403 5.0348997 -1.6956912 -4.7019706 -1.1931505 -1.0065653 -3.421327 2.6146123 -0.40574414 0.8121783 -2.3959258 3.6951888 4.665656 -0.35701105 2.7730234 3.5023766 3.5851521 -1.1535403 2.2545104 -0.93333906 -1.3591491 -1.0427796 -1.1328658 -1.8652024 2.5556626 3.8760538 -1.8250666 2.290592 1.6651827 -1.3237936 1.2370647 -0.66606504 1.2814301 2.1256835 -4.842668 0.5747153 -3.3418353 -0.90605044 -1.8746624 -0.34291404 1.6715021 1.837707 -3.6003897 -2.0888193 -1.4090807 2.2567997 2.7567146 -1.7874718 2.5151594 4.0784717 1.7571919 2.0622919 0.45773128 3.2039738 -0.5926719 0.98754805 -3.4260287 1.2053295 0.6950427 -1.0956992 0.99031705 0.67053735 2.4288633 0.3402026 -3.0682251 -1.9665374 -2.0618947 -0.06631638 -0.35293442 -0.14853631 0.054523736 4.1817856 -3.010978 -0.85868394 -4.8426814 -0.263527 1.5531887 -1.0449722 1.2719413 2.217032 1.7814224 4.1781864 4.436049 0.4487413 -2.8112454 -1.3237655 0.6940877 -5.9018345 5.4081564 5.41297 0.4689334 2.197187 6.9342213 -1.7218523 -5.155973 3.7157168 3.3327715 0.19679041 1.225283 -0.55790234 8.37908 -0.9289454 -3.7979333 -0.4908707 1.3933365 4.3580885 4.5573034 -5.8612432 0.44243658 3.4076052 -2.775522 1.0210317 -0.1703437 0.22284923 -4.968457 0.6665004 0.3064739 -1.3223355 5.1217046 2.1767948 4.7025504 -0.35105118 -5.249954 1.7136176 -2.4604316 -4.2624702 1.8137184 -3.190959 4.2141414 4.3935256 -4.279765 3.4991186 1.07567 3.6821156 0.1405547 0.91807455 0.34647644 -3.163489 6.929573 4.2930245 -5.4430337 -6.671406 3.8900998 0.49043003 -4.113371 1.58798 2.2382183 -0.16012686 -3.6889143 2.6921978 1.9435375 3.0250092 4.2467985 6.8460956 -0.18213357 -0.6700618 -2.6190646 0.9936766 1.8852509 2.7262337 1.4217432 0.63252586 -3.8312602 -1.3021915 1.5203514 2.7918522 -0.21324323 -2.9949956 2.7752013 1.6942925 0.19097728 2.4493575 -0.94243395 1.3628396 2.0016916 -2.1947434 3.230135 0.2198363 -4.7217007 -0.18483365 3.1630073 -0.0070025623 -0.42155653 2.9325912 -2.5471685 2.7540998 -7.3614697 -0.6600846 -0.9703717 1.2223415 -3.081081 3.0503209 -0.2128482 2.672882 -4.535426 -1.9864239 3.0610228 1.3368411 2.7192864 -1.5002948 -0.6547226 1.0093482 1.6835251 2.1100614 -0.42162043 -1.9620798 0.47441524 -2.0288196 0.07133117 0.90864146 -4.1249714 2.6095262 4.156554 0.29628074 -0.17065263 4.418729 -1.2095805 -1.0078754 2.9088588 -4.8355246 0.8980334 -0.51578516 1.904962 -2.9696097 1.5173699 -1.4820058 1.99459 2.7550123 3.3414345 -0.17462143 5.858687 -1.0152893 -2.8231544 0.28831294 3.0773714 2.684931 4.0768256 0.7694649 -1.2420936 -1.0385127 -0.17036024 -2.5935366 -3.9220512 -0.8255982 -2.7513075 -2.0319304 4.344592 0.07167041 1.2141261 0.38723612 2.9844701 1.3848706 6.4898696 0.5095146 2.4575753 -2.2874975 -0.62354773 -5.13084 1.4103231 1.3456212 6.0402393 1.5375232	N(6)-acetyl-N(6)-hydroxy-L-lysine zwitterion is zwitterionic form of N(6)-acetyl-N(6)-hydroxy-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a N(6)-acetyl-N(6)-hydroxy-L-lysine.
854019	-0.83334494 2.8466437 -2.669365 -0.5788941 0.0947041 -3.2344673 -4.6616163 0.9838326 -1.2640148 1.5274708 2.3342638 -3.8080995 0.06162402 5.7735605 0.3736955 -0.19951151 2.374901 1.248373 -3.7858086 3.1185722 -3.3104835 0.5402274 -2.4222872 -1.8961822 -1.3361833 -0.26316103 -1.1696535 5.6747537 -1.5622407 -2.3634033 0.3423701 -0.9266677 1.7065537 2.325957 1.2844377 0.8597475 2.4928427 -0.49748763 -0.8126426 -0.21367656 -1.738103 2.2163208 2.4929457 -0.40059352 -2.3877778 -2.527711 4.1133003 -2.11041 0.5544324 0.028544743 2.7976103 -1.2644103 2.0541868 0.42348108 -2.6822438 0.15391222 -1.3584335 -1.5238032 -3.495341 -1.2194756 0.14987141 -0.7380247 -0.73796463 2.3981526 -0.7793592 -0.014033455 -0.14290805 1.3153628 0.21495803 1.1092372 -1.524654 1.9415216 -0.07065292 -1.0552214 0.8735564 -1.2012751 -3.228473 4.549543 3.8563757 3.8265285 1.3185292 -1.5839509 0.8773086 2.681409 -0.7570181 -1.4943873 2.399624 -2.8859484 6.4104486 -3.4682271 -1.5640507 -3.4408693 -0.4289474 0.30894303 -1.7202866 2.799247 -1.5185515 0.8949938 -2.0144088 -0.6986546 -2.042068 -3.2083244 -3.572664 -0.70992494 2.934628 1.0734563 -0.23666993 -3.3997295 -2.0424614 3.1290514 -1.3215139 -2.8507824 -1.4676961 -2.5764241 5.2813745 -2.4200137 1.4104707 1.6844702 3.004079 2.6534967 -0.16041917 -0.78975433 -3.1249826 0.3326572 4.950979 -4.444723 5.324175 3.3696358 1.1199583 2.5733135 2.4153926 0.47125316 -5.1111064 1.604845 5.0264764 1.9490304 1.8935958 -0.6032753 1.2901596 4.1572676 -0.20843755 0.26893562 0.48493835 2.67705 3.6588144 -2.2554226 -1.56194 2.8350644 -3.7341387 0.5012624 3.8763275 -2.188001 -7.047472 0.068401575 -0.5054908 -1.776695 2.084933 0.58527994 1.6069264 -4.1898427 -1.4430704 0.8270786 -6.0131707 -1.5737475 -0.60949826 -4.2664394 6.236744 1.5713533 -1.7236503 -3.2824266 -1.565495 -0.9223956 5.0682755 -0.18792729 0.56944066 -2.9287946 -0.10319464 1.8673264 -2.025648 2.010191 2.5157833 0.6534073 -2.6827638 -2.2743955 4.091392 -2.0091083 -1.919188 2.1906006 -1.6445265 0.8498818 6.0432568 -0.5555064 1.5903769 -1.8699752 -2.0796866 -0.49818498 1.27221 -1.1509542 -0.29053187 0.89352196 3.8091114 -4.5816317 1.3349988 1.5938503 1.5996013 4.311546 1.3008095 -1.3756739 2.9357479 2.756832 1.0852184 2.0219269 1.4067612 2.5999203 1.9944346 1.9615736 0.44160485 0.13088049 -3.1479023 -0.43164092 3.838582 -7.5243006 -3.3367002 -2.2983844 -2.6951106 -0.7148386 2.3610435 -2.990484 -0.47557533 -1.7928079 -0.42904752 2.5268373 2.6330705 -0.36676222 -0.18096067 1.2651027 -1.0001707 0.5597719 1.138807 -0.6953883 -1.5518045 -5.0335274 -4.1278653 0.94152987 -0.74309015 -1.3859338 3.2362964 1.6689433 -2.483464 -0.59157956 2.8893988 3.823333 2.4040818 -1.1215507 -3.1448383 2.188015 2.9611835 -3.4173303 -0.27365562 -2.142957 -2.072883 -0.50262266 -3.9219935 1.0898278 -4.806298 -1.7635504 -2.0033052 0.21820441 1.6481215 3.5132399 1.1311306 -2.6520617 0.4117415 5.6598907 6.195687 -3.3201113 1.5244279 0.7746653 -3.03963 -2.4480493 -5.6468487 -3.1812813 -3.4352841 3.578074 1.9763818 -3.5175698 -0.17834619 -1.1623968 2.243245 -0.19166225 1.2382665 0.27459517 5.3624682 -2.0988584 0.7811382 -3.9919534 0.81873745 -0.16399072 -0.3459217 2.7072253	(-)-cotinine is an N-alkylpyrrolidine that consists of N-methylpyrrolidinone bearing a pyridin-3-yl substituent at position C-5 (the 5S-enantiomer). It is an alkaloid commonly found in Nicotiana tabacum. It has a role as a biomarker, an antidepressant, a plant metabolite and a human xenobiotic metabolite. It is a N-alkylpyrrolidine, a member of pyridines, a pyrrolidine alkaloid and a member of pyrrolidin-2-ones.
70678653	9.257278 28.280571 5.7201715 -10.477591 4.276339 -29.308151 -9.238416 14.001886 -5.579235 21.203356 29.649673 -18.644722 4.663578 11.13892 8.899345 -10.377894 14.829757 5.803996 -43.76974 17.588017 -17.507936 -18.136778 -17.456398 -22.911205 -21.551373 11.609442 6.6193156 28.975416 -10.851609 -19.263607 -0.36114737 -6.145063 -1.249978 18.251877 33.382233 15.424799 5.339614 26.585312 1.077434 8.4386215 -8.729575 -8.497625 -7.7167525 -8.952981 -26.364805 3.7825134 7.8747826 1.3176901 -6.2501554 13.655283 28.756262 6.154718 19.529312 16.855156 20.17716 -9.97971 -0.47188988 1.0611557 -7.4201913 -17.164066 5.3193226 -20.737608 9.360981 27.674334 -3.282796 0.23292968 8.405294 2.4579864 10.676879 -8.380665 6.6008534 5.266213 -23.909472 9.565175 -0.7277591 7.403461 -21.866432 18.226994 10.985591 9.216487 -10.850838 -7.7623277 2.5975287 21.21742 4.8386397 -3.3308728 8.618389 4.5272875 25.515127 -20.039953 -2.273634 0.44375333 16.997885 0.7950984 -9.727491 -1.884641 13.051166 -1.6949142 6.339323 6.165025 13.910187 8.7724085 -17.210821 -3.0583754 -8.96764 3.1547308 0.10381669 0.32011724 12.663174 28.730726 -21.934595 -4.1960187 -24.242863 -8.458442 11.936956 1.007129 -12.685624 11.338379 19.071762 21.922338 31.553627 -2.2564712 -17.912167 0.4462277 22.715813 -41.24021 38.473747 28.86351 -11.142208 32.914043 22.009146 -7.5512443 -22.374119 21.92358 35.49627 -4.424136 11.284527 -0.7186658 37.066113 22.701355 -2.655666 -5.75697 8.538441 20.793764 34.50615 -37.069534 -10.243923 35.33974 -30.943651 2.0188591 14.258921 -2.144377 -33.684536 5.803442 -9.976986 7.3681736 17.606728 27.997698 37.640472 -16.64983 -24.573486 8.066721 -22.012169 -13.629652 18.782679 -9.386961 30.285261 22.391693 -18.453514 2.8008268 5.3539143 17.785559 12.7307415 -1.6614373 2.4877496 -2.5836902 35.40074 11.111672 -7.542713 -6.075177 1.914107 0.6743655 -10.988698 -2.70068 23.268526 3.1982641 -6.8695974 -6.895237 6.403715 4.420538 17.195305 20.69435 6.208499 -6.988101 -1.2129378 14.676523 10.879664 0.15126368 3.5246837 1.0260813 -6.7183447 -7.8134975 14.276198 13.663851 7.5656853 -1.7221203 3.0998416 -10.333754 14.9652815 9.2068405 0.54176855 8.262843 9.387767 -6.3148346 6.373041 8.053045 -1.7762607 -1.2572701 17.289455 -6.1108108 -7.819665 3.758102 -14.883282 11.308394 -31.719664 -3.0379498 -15.364707 -0.76780385 -3.076721 2.549036 7.179733 13.770594 -7.107747 -11.483667 2.5769703 2.5651276 27.473791 -7.770473 -13.670091 -13.368775 3.1447098 -0.5199743 -0.46093994 -7.1338105 9.920701 2.8714495 -2.47003 -7.4736514 -7.8622527 13.11796 24.256256 11.037218 3.5221612 2.053725 2.819139 1.5998259 15.2299595 -21.06351 -15.320767 -9.621408 2.4678588 -14.4384775 -9.577087 -6.7913594 7.789585 -1.5292352 17.411955 -0.8495 17.37503 -9.158736 -5.8656754 4.5609493 12.284466 0.4360356 17.955158 19.584333 -3.9649644 -9.333239 8.243847 -2.7989252 -6.034026 3.1238043 -11.295837 4.4385905 18.362356 -0.042611837 2.1845407 -13.05182 15.843286 2.3260038 17.218903 -3.2291315 18.963476 -6.8954577 7.688578 -16.19895 0.33028427 9.625035 6.0145054 8.08901	(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA(4-).
6099959	4.366134 0.7095626 6.248139 -4.288511 -9.85075 -11.218842 2.7698517 5.8827205 -0.115045756 10.395745 3.3318262 -1.8405893 0.6642076 -5.8047423 -3.5732632 -6.327008 5.4506235 -2.8750718 -5.2538776 3.3464599 -12.216021 -8.89863 -3.7332516 -11.19217 -5.0042996 4.3147035 5.788106 8.896097 -4.407508 -7.7106647 -9.240844 -7.5801635 3.271897 7.9995832 3.236997 4.682378 3.2138972 9.373487 -0.48859254 17.828066 -6.960944 -3.9498339 2.8920388 0.18035495 -5.766224 5.253299 4.438978 -2.864917 -7.142581 -0.37211442 9.746955 1.5519887 8.238255 7.2388473 8.444265 6.3627434 5.0338063 -2.355636 -2.8938332 -1.4318391 6.2600465 -7.420491 0.980138 2.1720726 -1.1563526 1.3906269 4.783516 1.443618 4.767302 -3.5785604 4.879172 5.2300863 -11.035182 -1.5422893 -6.4458876 -2.6972167 -3.3509972 -2.8669384 1.4639993 0.8725873 -2.6899874 -9.13753 -2.0517755 -0.4543696 4.602966 -3.1293766 -1.3048675 13.763207 -2.4632328 4.022356 -3.4144228 4.238607 -1.6486782 4.3165197 -6.8597574 3.1946201 4.3088646 -1.2542053 -1.9228102 -0.2019355 6.2806826 -0.4554538 -2.914154 -4.335602 -7.7884336 -2.3641205 -3.0014887 0.44327116 4.3181314 6.131497 -4.1614065 0.089091584 -6.937897 -1.3658048 2.6973925 1.9369639 2.3110971 -2.3085032 3.6458707 1.875362 8.62038 -4.2178807 -5.490826 -7.118669 -3.1521306 -5.021732 5.6036477 7.2188077 -0.31644517 5.8597717 5.599624 -3.6659498 -7.9849377 2.8294513 5.5355473 4.5198913 5.01794 -0.19448355 16.442469 -0.5417227 -4.9351053 -1.0876892 0.4086147 10.584184 9.916002 -11.624494 -0.74468035 6.961639 0.5641197 2.6962383 0.7906977 -3.9286127 -9.16462 -2.106412 -1.004378 3.9357886 7.4494143 3.7422197 7.549014 2.2717206 -11.615992 4.606737 -3.8008866 -7.2981 -1.7306368 -10.049134 10.0928955 7.032181 -7.658429 3.6765306 1.8852907 4.9898534 4.2486396 4.4984636 3.7208595 -4.091889 10.468351 9.753157 0.6013322 -5.4503927 9.932498 -2.3168933 -6.0041323 2.42922 1.4427716 -2.25056 -8.061726 6.414051 2.1617353 5.362002 12.136517 10.013161 3.201416 1.2827034 -6.552111 7.4706907 7.629834 1.6438564 -0.5161928 -3.2020354 -12.768319 -3.5869148 6.4414973 11.352108 -4.7208705 -3.5285063 5.7994256 2.8658447 5.2550116 6.9026885 0.79028654 0.48698258 -0.115982145 -0.65802133 6.8928294 -2.082717 -11.1192465 -4.788666 6.545686 3.1733818 1.4807162 0.21432024 -6.673029 6.7435684 -12.17806 -6.2763557 2.1820843 5.317853 -3.115052 -2.6277468 3.967644 5.7251 -5.255056 -1.2931417 2.8632412 1.78219 9.195797 -4.3782983 -1.7876285 0.533471 7.4331045 1.0399766 -4.701945 -2.4654176 5.7362986 -4.2408957 1.1190162 5.49621 -6.007941 -1.7256763 10.770887 6.5607996 -1.7055416 5.2038736 -4.6798863 1.1491139 6.926331 -5.3195367 0.31269887 -2.0677416 4.463325 -3.9795208 3.07147 -2.5250757 -0.32712126 1.4546859 1.277579 -2.4015975 7.3502626 -2.9061482 -2.490944 5.430777 13.136803 11.531259 8.1882305 -0.91850215 1.3029804 -2.9081883 -9.856948 -3.2066119 -7.440331 -0.35191882 -8.032933 -7.9215183 6.2021065 -5.8451324 1.926878 -4.008215 4.0838184 0.52263266 19.022327 0.37782022 7.633184 -6.447653 -2.8388188 -9.895649 -2.0736623 6.392557 14.846901 3.0975144	Trimagnesium dicitrate is a magnesium salt composed of magnesium and citrate ions in a 3:2 ratio. It has a role as a laxative. It contains a citrate(3-).
90657258	-0.6600605 2.809935 -0.6807845 -1.7967 -0.22712193 -4.8169303 -2.0428984 2.4959302 -1.6564279 0.7051033 2.1748455 -3.013028 1.1642641 4.9705377 1.9652187 -2.5489435 2.2441366 0.54316556 -5.1194434 2.5843606 -4.081059 -2.4022946 -0.40154564 -4.8297453 0.43602085 -0.47022778 0.8359718 3.9923894 -1.4660524 -2.6395109 -3.5751145 -2.1612668 2.981196 2.12735 0.51657045 3.275846 1.4249434 2.834368 -0.5731596 2.4719715 -1.1762872 0.053028286 1.2732077 -2.831946 -1.5336437 0.19426534 3.9851654 -1.4699132 -0.20032988 1.491912 3.6258934 0.048601434 2.6365352 3.692222 -0.74574226 -0.79568064 -1.3153794 -4.422748 -3.3592088 0.43216416 -0.8359726 0.3720578 -0.7832319 1.1990379 -1.463091 1.4697224 -1.2245609 1.2469612 -0.07209886 0.58165073 1.138235 1.8881255 -2.3372858 -1.3308313 -1.9886487 -1.8637052 -2.541327 3.151392 3.053859 4.930695 1.5508368 -4.064472 0.462371 0.14604065 -1.5116313 -0.3229796 0.6256806 0.77897394 1.7128189 -0.66436446 -1.3034925 -1.4293069 -0.09372755 0.8417787 -0.20113337 1.9868932 -0.685367 -0.23382035 -4.202303 -0.5272067 -0.74972963 -3.0576582 -4.6633177 -2.8175666 1.678019 0.0914332 1.4444019 -2.8700113 0.77550054 0.23899226 -1.2960023 -2.7780132 -3.847802 -1.2527355 4.3667936 -3.0820057 3.9467082 -0.85301614 0.95209795 4.721131 2.86972 -1.0928338 -5.240922 -1.8847232 4.3039894 -4.1987057 2.8616457 2.757492 0.8037378 1.61299 4.576745 -1.0098749 -5.560654 1.1786182 5.387327 2.461369 -1.121607 -3.770424 3.3496153 3.8854985 -2.476591 -0.7760605 -0.1911129 4.4489937 6.5289707 -3.4427402 -0.018278167 0.85360646 -3.3677926 2.0126598 4.772273 -1.1940265 -10.133791 -0.06716265 -1.3493987 -0.49152672 4.2383056 0.39195585 1.104242 -4.840149 -2.3277752 1.4466062 -2.0270648 -3.7576988 2.6437836 -3.8359103 5.83249 2.3570788 -1.5697005 -0.9149105 -1.7105942 -0.1893495 4.1635556 -0.75309956 2.1965542 -1.9065139 2.9307485 0.33058977 -1.5584246 -0.4691568 6.415934 -1.4659356 -3.0583222 -0.7592294 3.548038 -2.1895182 -4.8966985 2.7705297 -0.5495351 0.3641833 6.5255404 1.2635432 -0.30643904 -1.5328771 -4.9339604 0.5954614 3.1965652 -0.55682254 -1.4680638 -2.0266232 -1.1573684 -5.975987 2.289269 2.2253423 -0.5084107 0.7619547 1.3707823 -0.6821148 4.3137054 2.207736 -0.9577075 4.7600727 0.8818401 0.1093182 4.738569 -0.42658937 -2.3803365 0.39050305 -0.4659239 -1.2020252 0.5132555 -4.3822913 -3.4817338 -0.6922281 -6.0879354 -0.62361026 4.0616856 -2.160101 0.30610776 -3.134868 1.2407253 3.8525734 0.82915014 -1.0891039 -1.0771003 -0.5985932 0.83362603 -0.71936864 1.0338975 0.044145048 2.6803002 -3.2598364 -2.8356612 -0.53880286 0.63990885 -2.4486587 1.818733 1.3427702 -1.5184667 1.821973 3.3474762 3.055514 0.3817059 0.32443553 -2.8060176 -0.013418786 3.2404158 -4.0121994 0.81005555 -4.0901203 0.90531886 -3.3312345 -3.6220093 1.9971535 -5.1123786 1.0292833 -1.0029193 0.21552858 1.4807363 1.6482066 1.0751798 0.1342011 2.6919808 6.9925356 5.328921 -2.2414055 2.9240055 2.83371 -1.3295331 -2.1318343 -4.8529334 -4.3254013 -3.830374 2.2843113 2.759899 -2.7482204 2.9942925 -0.2906352 4.176262 -1.3840351 3.3189254 1.2535471 4.5372477 -2.2682056 0.63495696 -1.952047 0.56451416 0.43971065 2.8027549 2.0997784	2-hydroxy-(indol-3-yl)acetate is an indol-3-yl carboxylic acid anion resulting from the deprotonation of the carboxy group of 2-hydroxy-(indol-3-yl)acetic acid. This is a very minor tautomer; the major tautomer is the corresponding oxindole. It is a conjugate base of a 2-hydroxy-(indol-3-yl)acetic acid.
1549099	0.19884406 1.6322366 1.2165602 -4.5415106 -2.4716246 -5.3632517 0.23356529 2.1864314 -0.87333345 1.5103593 2.391121 -2.601834 -0.1726204 -2.3504002 -1.7648972 -3.748731 -0.869793 -1.1410741 -2.2991536 1.2813693 -4.367754 -4.6127424 -3.3121657 -3.9331257 -1.3333709 1.4369292 3.306264 2.222366 -1.1481591 -4.811212 -1.746414 -4.3691406 0.7185581 3.1798725 2.1390522 2.0924318 -0.13809702 3.0229983 0.7816461 6.249987 -1.5247692 -0.5620711 0.49027532 -0.3199622 -3.9353423 1.2072163 -0.39674813 1.3726007 -2.2383301 2.778881 4.6071234 0.25322777 2.1190932 3.9269242 4.173119 -0.08545629 2.4193175 -0.2832127 -1.0202978 -0.095065355 1.0869999 -1.3554991 1.8842409 1.1976638 -2.7864172 2.6497307 3.051323 0.11315027 1.872798 -0.68294376 1.9518336 2.9119806 -4.8518476 -1.0167207 -3.9477134 -1.0399047 -3.4719625 -1.1471299 -0.17846364 1.7838402 -4.054899 -4.429916 -2.0751758 1.4697138 2.6448445 -2.06434 -0.54424393 3.7620192 0.6385621 1.244274 -1.0379231 1.8474717 -0.8030938 2.656157 -1.9124793 0.9689316 1.9587464 -0.93910134 -1.8699845 -0.31995252 2.137955 -0.1511006 -2.9881146 -3.0945916 -2.4736683 -1.132312 -1.9131737 -1.7642932 0.37243932 3.1724439 -2.9431102 -1.2323986 -3.351196 0.9155207 1.7995842 -1.3209646 2.1065228 1.2488627 2.015603 2.9096642 3.2767386 -1.0674107 -1.6725638 -1.5101094 1.0208278 -3.4544213 5.068421 5.63015 -0.5028657 1.291377 4.223058 0.41111347 -4.3186584 3.3455822 2.9067233 0.33688575 -0.044958916 -1.0967798 8.470871 0.26691282 -0.4823779 -1.2063166 0.4779051 4.9046626 4.9530897 -5.7497444 0.015480758 2.7572432 -1.6085579 0.32461944 -0.11217651 0.5477777 -4.294065 0.002771914 0.7286006 -0.673654 4.5827484 1.5891839 4.2493143 -0.6742283 -7.0672135 1.4745445 -1.4273838 -4.066464 1.1471758 -4.973403 3.9646432 2.5635555 -4.4513593 1.9239023 0.4386257 3.1017942 1.0150666 1.3313782 0.19745477 -2.1706357 5.6376696 5.540508 -2.3823736 -6.205126 3.928285 -0.4073108 -2.9927056 2.781744 1.5087367 0.27361622 -2.840485 1.9061825 1.5083209 3.310751 4.458316 4.9736724 0.93616605 -1.1407886 -3.0373087 0.7419336 2.1823697 2.172458 0.5890747 -1.3629836 -4.39732 -1.0798398 1.4845625 4.397477 -1.0971655 -1.5364496 2.9792602 1.988016 2.160094 2.804623 -0.8403713 -0.5954414 -0.24556315 -1.4182782 2.5472167 0.5791325 -4.3648496 -2.0585248 2.0205956 1.4768345 0.5454423 2.3877397 -3.718647 2.3749967 -5.1523767 -0.113039665 0.19920069 1.854394 -3.8021686 1.7993288 -0.5036902 1.1295515 -4.1785183 -2.0489008 2.437882 0.8548749 3.28292 -1.2742804 -1.1363484 0.6977323 3.3171558 0.9203352 -1.2355728 -1.7951959 2.0557258 -2.5512598 0.19456606 1.5020555 -2.356827 0.711823 4.409913 1.8297766 -0.6240705 2.440849 -1.5435053 -0.048734725 4.297331 -2.1232147 0.98042834 -1.7216444 1.8973647 -3.5521843 0.40044433 -0.3499366 -0.04876125 1.7833475 0.32131222 1.3952464 4.02726 -2.7837045 -1.6544583 0.9309681 4.6861844 4.9913588 3.328062 0.048301473 1.2894148 -0.04860591 -2.0295453 -0.4341285 -3.5272856 0.9252938 -0.5357841 -0.76470053 3.8022366 -0.78899306 0.66953933 -0.3218186 2.3529325 -0.46343887 7.9828157 0.40068874 3.3915908 -2.38312 -1.1489807 -4.3876977 -0.52159786 0.048861437 4.635028 1.4853544	N-acetyl-L-glutamate(2-) is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-glutamic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-glutamate(2-). It is a conjugate base of a N-acetyl-L-glutamate(1-).
70679139	2.0629349 10.731235 4.928516 -14.415993 3.1830974 -18.787125 -4.2763133 9.581052 -4.4284606 5.982308 8.591131 -19.36605 -3.8849747 -1.6002934 -1.6646324 -7.456448 -2.931899 3.59343 -26.48218 3.9892287 -15.05803 -14.243231 -5.458059 -25.39676 -8.808635 15.354395 2.998014 16.012993 -9.409773 -13.101184 4.014113 -9.923485 -1.322154 14.965319 19.49094 11.161671 -11.983703 27.145117 -5.6465516 13.197572 -9.616658 -15.488476 -2.5888715 -3.340227 -19.217793 -0.8864035 -4.8715715 9.793023 -1.4100248 22.342724 15.240722 5.6514792 13.799962 9.192226 15.41645 -11.305041 3.7395608 2.9768014 -0.5082159 -6.911632 -2.6688287 -23.559126 6.2088494 24.29203 7.17633 0.7173965 2.0463574 0.12569511 2.2553222 -6.4673433 -0.8139779 1.4331024 -12.6336 11.681985 -5.2011847 -2.2165911 -8.991372 14.213204 1.242024 5.359549 -16.424175 -6.500829 -1.3124408 13.558805 7.0526924 -3.9581072 11.890506 7.319285 25.621511 -10.875806 2.986219 8.733948 8.231369 -1.2412053 2.3385224 -1.0669712 4.526677 2.9780483 6.5682764 13.252168 13.362331 8.684165 -14.158535 -2.3749354 -8.855014 8.4391775 0.17290162 6.77388 5.7808995 16.756733 -11.730582 9.325732 -12.401919 -3.7875485 9.304533 -7.422078 -5.0971045 9.627198 14.563222 20.71349 22.957901 10.092487 -19.28303 -1.2229139 7.888692 -31.83299 18.98337 23.715342 -3.9780421 12.476422 20.88943 -8.889727 -12.050211 13.763088 20.294172 -4.3595624 8.434821 3.5480201 30.819304 2.0600717 -16.291742 1.3086385 3.184945 11.336249 28.772278 -29.78352 -12.0261345 24.26939 -19.485235 3.0427926 9.768935 0.21703807 -16.615988 8.626444 -8.688673 7.85239 17.255144 21.899263 32.622902 -3.4595094 -23.4771 3.8125527 -13.319261 -15.02661 15.040636 2.0365322 23.51113 16.954426 -10.784884 12.430927 8.581092 21.285242 0.51389676 -1.2489386 -6.9062023 -2.2569616 29.459219 16.782269 -25.581749 -27.449558 -2.0133083 2.982347 -12.836471 4.599691 13.902025 6.901267 -1.0229621 -1.7400272 11.402596 17.499153 8.154316 24.207949 -5.2893777 -0.3564464 -0.31119695 5.1956444 1.3780596 13.752494 9.921033 2.4547982 -10.685284 -0.9958214 8.924364 12.254111 5.6080737 -14.665225 -0.18878755 1.3999891 0.7074638 3.951034 -3.4284008 -4.3513746 3.8294575 -15.996237 -3.576625 4.1448383 -14.280365 -1.1167505 17.059256 -9.80843 -7.0493445 8.152033 -7.9720707 11.320725 -32.840057 -0.7444532 -12.866568 2.6020982 -11.615752 16.99807 -0.29048824 4.4419875 -10.3294325 -6.655258 2.5523965 -1.12996 23.218878 1.8620876 -13.088044 -0.3766716 -3.8907347 -6.280167 6.22076 -5.7501607 12.811815 8.097501 3.32548 -8.666912 -8.19072 11.993112 12.270011 0.46769935 -3.9746737 8.474079 4.817787 -2.3411388 10.391271 -18.49794 -14.6972475 -3.5786374 0.7293107 -12.219559 -0.10571796 -6.4318357 10.734961 -1.4241405 5.0781784 -8.588518 17.911972 -7.5506053 -7.9464335 -7.4997325 -0.2482456 3.9379485 10.949761 25.375164 -7.0155087 -9.680729 14.861558 -4.4019837 -8.979082 -2.777488 -3.8308315 -2.8411708 22.344833 3.214294 -2.1425965 -1.221869 17.473293 11.615199 17.043524 2.369126 19.86748 -4.31268 5.9551854 -20.937765 7.1027336 -1.8700544 11.299613 11.067543	N-docosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
90659799	-4.39657 31.84474 13.531661 -23.113733 -8.077834 -61.324463 -1.6041334 5.339773 12.245836 17.246965 19.186783 -26.137627 -18.78447 2.9356654 5.882141 -5.906885 13.92682 -11.098145 -76.46367 32.970303 -27.740282 -58.12628 -31.751663 -37.853725 -23.110134 21.555174 17.757586 35.482803 -6.4603105 -31.265095 13.690167 -26.579288 0.46011242 37.637283 51.598 19.787025 -23.692942 50.681423 -3.5964692 15.96141 -32.330128 1.4321328 4.3654027 -4.28866 -27.87009 -1.1696954 -7.161227 27.4995 -16.316511 62.18967 38.30705 0.72346544 34.73274 20.500772 41.233555 -5.212024 0.7387701 37.246662 -6.5820684 -15.244606 17.235125 -40.937965 12.68771 49.02425 -11.810007 -1.871564 23.620005 6.24651 6.9540067 -21.944975 1.2757103 11.24171 -43.435158 14.0942745 -5.0563555 -11.533086 -42.99563 37.46027 6.9482675 15.246212 -44.57534 -26.254562 -11.85894 25.322577 25.036776 -17.726906 26.594265 14.247639 50.933113 -12.2366 4.0789223 7.4852037 7.6069217 15.025932 -5.328161 6.108658 24.971836 3.9269893 -2.373679 0.54609734 39.671974 2.1654217 -46.70018 -13.2956705 7.312613 12.84474 -14.698193 10.589953 6.879422 38.164555 -29.875593 14.28876 -12.479549 -6.4451666 43.455265 -26.987972 -18.874926 28.11682 38.157864 37.32376 35.944824 17.83765 -41.29053 -10.810699 33.74522 -70.37073 52.77953 52.917 -29.563015 33.21593 19.89672 10.695351 -55.588455 51.774876 70.09129 -2.99089 13.087668 -3.4371176 81.66248 32.206997 -29.459042 -2.3328407 7.72774 27.57028 74.68522 -63.196514 -28.67319 62.011517 -39.92433 4.278201 14.105895 16.47402 -44.91797 19.251879 3.3877978 17.469727 61.330956 48.82299 76.41597 -16.169197 -66.78832 -0.9970863 -36.855595 -16.37168 22.553053 -7.603737 81.30474 33.77731 -43.020714 15.3506365 24.770842 44.10427 23.2281 -7.116796 -17.689493 0.39176667 77.60036 57.058865 -37.310974 -34.010254 -21.090052 0.9055729 -40.176643 16.742289 20.339188 8.054259 -1.8479278 -11.089723 25.945627 17.805965 29.579721 39.827335 8.012157 5.4353585 5.7960677 22.724102 20.556526 17.964207 20.169985 5.515698 -10.890454 1.5460504 22.47389 40.462063 18.69974 -17.489508 6.1066017 -3.9983387 3.5133913 19.273447 7.6092005 -7.6718616 -7.955741 -21.135475 -3.0278492 20.529053 -24.800808 -8.799546 33.788044 -15.024845 -5.1199207 17.023977 -17.96036 39.74165 -55.32956 -14.878739 -32.530453 22.68597 -11.180962 35.97383 2.8616183 12.363375 -8.340191 -9.497968 6.243247 -1.4925865 39.15409 3.2512379 -50.893925 -25.482016 -2.304268 -4.2649326 3.1811774 -13.528949 31.112152 5.3266006 2.0549135 -19.542389 -21.021524 11.648083 28.56366 9.294312 -15.737802 21.927166 14.207803 8.476667 18.095446 -43.09833 -23.77615 2.432129 -12.750178 -30.963219 5.424923 -9.235682 15.030065 -9.662158 22.684717 4.064066 45.878426 -22.148546 -3.1473205 -1.9776121 -3.0148487 10.610886 43.256218 56.14798 -15.634049 -22.38405 26.892841 9.515475 -14.77947 1.6833363 4.3720293 2.943232 44.471653 -14.576233 -16.260248 -3.6231077 42.879673 15.139633 40.35396 -24.700314 65.54016 -14.214167 9.061327 -64.5553 -2.3774686 -12.826708 35.01769 24.8491	Beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer(d18:1/18:0) is a sialotriaosylceramide consisting of the hexasaccharide beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid.
110992	-1.6406498 2.51446 -2.14772 -3.0459883 0.96240747 -4.898621 -2.8956919 1.807008 -1.9397557 -0.35941908 4.186135 -5.6447 0.44305652 2.9095714 1.1177849 -0.10645203 0.6351131 -0.008122526 -7.986537 3.6061149 -4.4963274 -3.9100919 -0.21913695 -4.3789735 0.63365746 0.7661957 -0.447938 3.2697182 -1.6232734 -2.8069026 -0.78931916 -2.0200276 3.810582 3.1124065 0.05799651 3.5037167 0.43030667 1.7585869 1.1845556 1.6490334 -2.5996914 -0.24584311 0.27319604 -3.4412875 -2.4613638 -0.94914794 3.274473 -1.8166187 -1.2343264 3.9137597 3.0925493 1.4234486 1.602572 2.5608265 0.8930425 1.5714979 -2.51826 -1.4857826 -2.0294504 -1.2801917 -1.7302531 -1.4953816 1.670068 3.3544993 -2.3802035 1.8728766 1.5874962 1.9736277 -1.2188066 2.8218281 1.7730831 2.7748048 -1.4220959 -0.36161298 -2.133356 -1.3800477 -1.4724958 3.202208 3.5182705 4.8290014 -0.6390236 -2.5592356 0.033086017 0.28421822 1.0519992 -1.5846084 -0.054912336 1.1524909 4.644372 -0.65971017 -0.48981175 -2.7108464 -0.6861606 1.6645831 0.15723048 1.7108393 -0.263819 0.57363427 -5.026503 0.4181843 2.2470882 -1.1060512 -4.21297 -2.4832978 1.8108993 -0.42516303 -0.27385676 -0.61560905 0.32536674 -0.07485986 -1.7277312 -3.3845766 -2.8927426 -1.0955057 2.2182016 -2.1390216 3.035202 1.2857696 0.87089413 3.3856816 0.98229474 -1.221624 -4.67965 -0.9357814 3.148638 -2.5727355 3.1160185 4.3493433 -0.8245102 -0.6249612 3.6837957 0.57027406 -4.731032 2.0255709 5.2981043 2.0859811 -1.5892876 -1.6210165 4.948656 1.1047747 -0.7810083 -0.100818664 0.37815946 2.2424276 6.5958343 -6.6575704 -2.1457634 2.3759477 -4.2562056 1.1847366 4.5803194 -2.2889757 -6.3988194 1.0914345 -0.75289136 1.7998044 5.248893 1.4702293 -0.39028108 -3.0748057 -1.798392 -0.18758914 -1.7577751 -3.029293 2.6550217 -3.9356556 8.703652 2.462619 -1.6851152 -1.6781218 -1.4528047 1.3565638 4.180801 -1.3420446 0.91414404 -2.1275413 5.8025575 -0.061554164 -4.538167 -2.2792752 4.101663 -1.3652954 -5.3594017 -1.4200438 4.5909257 1.6225219 -3.8458657 1.0152563 0.5422023 1.0084072 5.58316 1.5876732 1.11155 -2.5571382 -3.6494503 0.23555154 1.4803736 -0.40911105 -0.29953247 -2.4505405 -1.0757694 -4.971721 1.5341513 0.85258096 0.07026799 -0.24364844 0.2989124 -0.7987947 3.7413924 1.1751822 -1.1158768 3.8802507 1.1410643 0.5115182 2.8372374 0.66694313 -3.431109 0.88251877 0.78849494 -1.2337341 0.9116701 -3.5037403 -3.9017491 0.7246435 -5.247311 0.014760077 1.180431 -2.4035797 -1.2225256 -0.6741823 2.1803937 5.9180946 -0.21377176 -1.6765467 -1.1032697 0.9545446 0.5932393 0.3630248 -0.5074589 0.3738647 0.34159964 -2.8509076 -0.8728548 1.3082565 -0.11986393 -2.543388 1.1520326 -0.46216226 -3.1086116 0.75122404 2.0022535 3.9300485 0.23661065 0.57807064 -3.4252152 -0.42466873 3.3980653 -3.3592591 1.214469 -2.169521 -0.121018425 -2.8072891 -1.887522 1.8584715 -2.7631507 -0.49952716 1.521943 0.7286398 2.0276654 1.1725419 0.27262118 -1.316391 0.84695625 5.3285027 6.3793893 -2.8019302 1.0938224 2.8153872 -1.1918489 -0.6794123 -5.6902685 -4.092597 -2.0349567 3.5345333 4.019685 -1.8771166 2.5726168 0.19543284 3.4798164 -0.7508536 3.5772386 0.09646295 3.0153236 -2.8706708 0.90900886 -2.3843305 1.710234 0.79975694 1.3655204 2.1009688	3-chloro-L-tyrosine is a chloroamino acid comprising a tyrosine core with a chloro- substituent ortho to the phenolic hydroxy group. It has a role as a biomarker and a human metabolite. It is a chloroamino acid, a member of monochlorobenzenes, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.
40469136	-0.6009493 6.6276627 -2.5427754 -4.4403224 -5.1499634 -10.881216 -5.743523 1.5488665 -0.88320774 4.4230895 4.6472425 -4.8648634 -1.0835723 2.8760438 0.55672985 -1.2728132 4.4649262 0.32465285 -7.6919775 8.166131 -7.9904637 -7.1252484 -8.50787 -9.100273 -2.5698152 1.398873 2.4055736 8.526288 -3.1902342 -8.084537 -0.5225433 -5.457786 1.3527792 8.65071 6.4667883 4.198805 -0.0015076213 2.5360656 -1.8361509 5.5031796 -6.9170985 4.412337 4.9300194 0.6863142 -1.5891899 -3.3407443 6.3718224 -3.7805927 -4.192641 3.3214214 12.958946 -3.1128623 5.4944987 4.9153514 4.3118806 -0.046594948 0.15046419 -0.14601538 -5.6001735 0.5077303 2.2425175 -3.437275 -2.612099 7.0599985 -4.2813816 2.1216075 2.9765978 3.873179 -2.554373 1.7884662 0.4094435 6.884022 -8.7927475 -3.9112525 -4.9708495 -4.401254 -9.528847 3.0496907 5.646884 8.541854 -3.9019632 -5.697562 0.40926903 5.7575474 1.193257 -5.2739263 2.079985 1.235992 9.876951 -3.3367343 -5.0026126 -0.7075753 -2.9724596 6.9923134 -5.3237424 4.191023 1.5249696 -1.2595963 -6.1776404 -2.3550208 4.315004 -7.487771 -8.9577265 -1.621772 5.9918456 -1.9088784 -3.7201707 -6.307739 -5.2826047 8.734544 -1.8098705 -4.6481752 -4.6436334 -1.7728407 8.83026 -7.474878 3.8609443 2.7736454 6.092819 5.5141773 1.9196793 -3.748143 -5.6626086 -2.3513925 9.228739 -8.785943 15.491897 5.934946 -1.4890811 3.2400777 8.360153 3.38375 -13.460184 8.608017 12.065679 2.899839 3.09248 -0.7251229 9.131356 8.022158 -1.1709676 -3.629408 -0.25392765 4.827903 10.439741 -5.8824487 -3.5209048 9.133937 -4.944659 0.94496286 4.330746 -1.5195907 -11.50075 -0.9448563 1.4030619 -4.9152937 8.859413 0.4475903 3.294804 -7.461103 -10.7813425 0.15604784 -9.092487 -2.2128394 0.49760887 -10.246922 17.820004 6.436052 -9.376014 -3.1510339 -2.5614944 -1.376823 8.8271 0.9399101 0.7976924 -5.0149355 4.8030996 11.440202 -3.065806 1.5992745 5.0637894 1.4802397 -6.226889 -0.5717204 1.7328464 -6.2106133 -6.7662287 4.6223235 -0.045035526 2.9402733 11.52254 1.6675973 1.8245653 -1.5645244 -5.9537816 0.95592374 4.770495 0.8253369 1.8163366 -0.07804023 -0.56605566 -8.912712 2.2053392 9.225072 -0.55959976 1.7998118 5.510598 -2.102547 3.9012477 5.535676 3.2265973 2.539278 2.255897 2.9691691 6.54224 4.8621306 -5.7933106 -1.7606342 -1.5691959 -1.5541978 6.354396 -6.87866 -6.504866 -0.6049258 -11.36781 -3.3518655 4.0795045 -2.8543925 -4.431058 -1.0691898 1.6435409 6.991172 -0.33668038 -3.4129255 1.1170535 1.8429519 1.0039966 -0.8804841 -0.0025689304 -0.9472227 1.6279548 -6.122844 -5.408644 0.010809906 0.2560718 -6.0278816 6.0108275 3.4183326 -5.1849785 -1.6366367 10.442057 8.253028 1.415628 1.3294078 -3.9584548 3.1414886 7.8717036 -7.7155147 2.1634684 -4.249326 -2.7561336 -3.7309246 -7.673525 -1.1145079 -9.664424 -0.89887595 0.24873506 3.7761848 7.6164637 2.412835 1.5301985 -1.5878379 4.1697154 11.210933 11.046538 -5.767991 4.2176104 0.46864644 -5.785566 -3.0165231 -9.664671 -4.723474 -4.567682 4.92883 5.5334435 -5.936706 -1.7967021 0.41564643 5.93898 -0.81852406 7.428859 -2.3344562 11.136704 -3.241342 0.32647172 -11.331101 1.3475683 -1.5398142 3.6227098 6.7345834	Ertapenem(1-) is the mono-anion resulting from the removal of a proton from one of the carboxyic acid groups of ertapenem. It is a conjugate base of an ertapenem.
447805	-0.9197679 3.4065418 -0.9931243 -2.1473906 -2.4651048 -6.534495 0.30931583 1.6690371 -1.4480615 0.6534852 1.5623139 -5.0416017 -0.1490292 -0.72484875 -0.80588347 -0.3686729 0.37371513 -0.4208526 -6.657325 3.7212915 -3.656389 -4.8214025 -0.71373034 -4.5996943 -2.004622 0.7759248 1.5186186 2.4616451 -2.000193 -3.9295862 -1.0028349 -2.2706494 0.6519512 4.3477335 1.6630962 4.2363524 -1.3828355 3.8487344 0.19334115 5.619254 -3.4732652 1.5795504 -0.6117662 -0.41151616 -4.140337 1.1507081 0.3378973 1.3353795 -2.1675193 3.4417353 3.212261 2.326917 0.06606834 2.7001529 2.8553245 0.8650594 0.53699845 1.8014258 0.60011387 -1.7484815 0.14345092 -4.043229 2.5732656 4.202932 -3.2971346 1.8536334 3.512732 1.3318107 0.7677656 0.6587243 2.5693815 3.584552 -2.8904068 -0.09198394 -1.7696317 -2.2096152 -3.0347443 0.61278754 0.33738524 3.2443888 -3.4459689 -3.284616 -0.92599285 3.375461 1.9465237 -4.18581 -1.6115406 3.2186666 3.3554316 0.4556144 -0.31346276 -0.7897522 -0.19331391 3.4074135 -0.49140698 2.5266724 0.25604844 -1.4614291 -2.889674 -0.6001515 2.1217363 -0.27045697 -3.3151443 -3.6146357 -0.91825956 -1.4449224 -4.25266 1.791231 -1.2827301 1.7412736 -1.0793978 -2.534483 -2.7043133 -0.27768847 0.3159587 -1.1291828 0.5816014 3.5385735 1.468638 2.7841702 0.52185047 1.0001677 -3.4165955 -2.1413767 0.30864492 -1.5798392 4.6160297 5.64247 -2.3121288 -0.26393813 3.1348293 1.6654899 -4.0119133 1.9438131 4.411689 -0.20168932 -0.79818267 0.30671975 8.701019 -0.43469244 -1.8059504 -0.18120822 -0.29338378 3.4386008 6.3395085 -6.471443 -2.2451978 2.34485 -0.26564077 1.1785771 0.4348591 -1.3186411 -4.6979914 0.8368669 1.5063543 1.8114007 5.750018 2.8108294 3.792358 -0.38801482 -5.2273946 0.9275902 -0.43491447 -2.7331738 -0.43700796 -3.602198 7.3845105 1.9907738 -2.520964 0.64034116 -0.6153654 3.022986 2.8663032 0.8840477 -1.2361487 0.20686829 7.594495 5.0064397 -3.6905963 -4.824388 2.1668267 -2.8202515 -5.583918 1.8419411 3.071172 1.8841156 -2.854461 -0.079204 2.8121407 2.3743372 4.9899526 4.2873034 2.7250192 -2.0915976 -0.8065576 1.1906607 3.4567623 1.7549084 0.70176214 -2.1220148 -3.9742062 0.8208323 0.990384 2.824538 -0.47530904 -1.2361866 2.3735468 0.5987157 3.3045418 2.4152143 2.3538516 0.21629636 0.23981567 -0.1104075 3.6495707 0.13216954 -4.643408 -1.9271656 4.4573417 -0.73961806 -1.5658255 2.9554918 -2.7948544 3.7721934 -5.894921 0.052702934 -2.797628 4.1950173 -3.1917462 2.6342824 1.5325466 2.8275342 -3.1391017 -0.7421411 0.9765961 -0.21593195 1.9388441 -0.27991328 -3.0569458 -1.5630292 -0.46642533 0.5501974 -0.40798175 0.604933 2.1194816 -3.242739 -0.9913969 -0.8756883 -3.2721395 -0.555544 4.9292107 1.8012862 -2.7025223 2.4178102 -1.3792275 -0.4777216 3.3744872 -2.043867 0.13242894 0.94993603 0.8488416 -4.2024693 0.018855112 -1.303188 -1.0080893 1.0011034 3.2610972 -1.2717752 2.7061596 -3.5413768 -0.2855494 0.4098293 1.1568031 3.3527906 4.210227 2.0322485 -2.0935807 -2.7984955 -2.0376458 -1.6607893 -3.1668973 0.30132836 1.85057 0.46599114 3.7040749 -1.2879368 0.53724736 0.19461758 2.538157 0.22205223 5.7449656 -2.9138427 3.6963234 -4.036445 -1.9301938 -4.7528706 -0.9872105 -0.96543473 4.9363995 2.4436178	D-erythro-isocitric acid is the D-erythro-stereoisomer of isocitric acid. It is a conjugate acid of a D-erythro-isocitrate(3-). It is an enantiomer of a L-erythro-isocitric acid.
75249	1.6456418 1.4482648 0.7647227 -1.572479 1.3112862 -0.76954234 -3.8124847 1.085722 -3.2175653 2.7821043 2.3873622 -3.3412633 2.0935822 -1.1416525 -1.5162698 -2.2719984 -0.30805358 3.2100055 -4.9292264 -0.38281426 -0.70341706 0.3593124 -0.76643515 -6.0529723 -1.0669382 3.5446954 -1.1234921 4.2788734 -3.486911 -3.4939156 0.34931535 -2.2829382 -1.2834419 3.2986753 3.5274086 1.0963637 -2.9140527 7.164169 -0.6212265 2.0417953 -1.2138835 -5.1215262 0.76839316 -0.591824 -4.962902 -1.1834717 -1.2626963 1.1891806 -0.86534244 1.6795397 3.5087447 1.2283705 2.778344 2.9062424 0.3614858 -3.4933677 1.3518881 -0.7639802 0.5697376 -1.9443169 -2.1669364 -5.5286303 -0.012963191 7.588004 4.0283513 0.47490087 -0.89520717 -2.1691089 1.376422 -0.50756264 0.0040782876 -0.6327322 -1.7787263 2.4569504 -1.4842042 0.7066814 0.03221935 2.886049 0.38147613 1.391776 -1.933944 0.4983368 0.31050846 5.9570303 -0.7584185 -0.7542996 2.5277345 0.9184571 6.10185 -2.6111329 1.3672885 2.317554 1.666266 -1.2226492 -0.28523213 -0.15439288 0.28382477 -0.7371291 2.9381812 4.429266 2.8396242 3.1672027 -1.5519929 0.6283911 -4.8901052 3.6715937 1.9741509 0.47611052 0.3690712 5.192538 -1.8330448 2.5157826 -3.6171274 -2.4144719 0.974423 0.6583497 -1.2915872 2.0651171 2.920202 4.0450587 5.075456 1.0552593 -2.722137 -0.03838113 1.7945647 -6.44913 3.342487 4.350671 1.8366824 3.06509 4.6570435 -4.6400404 -0.89249456 0.9702091 2.3711672 -1.5066972 2.3991315 1.8000749 4.876604 -0.76931083 -2.8736098 1.7314342 2.470667 1.1590056 4.1017528 -5.423504 -3.3497808 5.1851125 -3.632488 0.776108 0.42589566 -0.82225025 -1.5175542 1.5604986 -1.6513426 1.5557914 0.664412 5.432067 5.571243 1.365207 -3.116192 1.4123869 -2.0309753 -2.9004154 2.9507425 0.64013165 1.8446908 4.0885687 -0.93245035 2.9949389 1.1862857 4.3001385 -0.80094504 -0.6652504 -0.5378221 -0.6860796 6.4207115 0.67739415 -6.359356 -5.9703093 -0.163047 1.7127744 -0.9781381 -0.32580656 3.6938264 2.6286502 -1.5045152 -0.04827364 2.6837327 4.21433 2.3090239 5.5952196 -2.767139 -0.516334 -0.15775271 0.5760735 0.18185978 3.5656006 4.0340743 0.29381412 -2.1388812 -0.070613265 1.2103511 0.61778814 1.32786 -3.393206 -0.13708772 -0.5115225 -0.010252319 -0.45614165 -2.7459407 0.4310931 2.9975789 -4.4928236 1.0703197 0.22856864 -2.8738155 -0.12321079 4.1258783 -1.0054703 -1.269573 2.0826013 -1.6110979 1.358331 -8.280261 1.1953431 -2.8143265 -1.1311966 -2.990427 3.9805655 -0.31484014 1.4567136 -1.9643555 -1.9299871 0.9046495 0.983922 4.8433723 0.6569529 -2.6711292 0.05163455 0.18850109 -1.9374506 2.4249895 -1.1106107 0.2570655 1.2949622 2.0669339 -1.6440808 -2.471837 3.133533 2.1297908 -0.6205546 0.23715222 1.3967593 1.4428573 -1.4409156 2.78586 -3.7999547 -3.2856896 -2.7505653 1.1795443 -1.3651173 -1.1028813 -3.7020378 3.3746927 -0.9018675 1.153265 -3.2068672 3.9055436 -1.4423693 -2.5411367 -2.6815057 0.59143937 2.9719422 1.3441277 4.338469 -1.8458121 0.48176396 3.0985081 -2.6473157 -2.5100071 -2.2494922 -2.5386608 -1.1063398 3.7337222 2.994828 0.2890397 -1.0744284 2.5606687 2.9091864 4.226482 2.967807 3.854376 -0.1617776 2.4576023 -3.67035 2.1440158 0.51617754 2.166021 2.6144052	1-undecyne is a terminal acetylenic compound that is undecane carrying a triple bond at position1. It has a role as a metabolite. It is a terminal acetylenic compound and an alkyne.
136093827	-3.3436303 5.86328 -1.6697613 0.96301544 2.343861 -7.8239555 -2.5827556 2.3887882 5.2310314 1.0024974 0.43491802 -4.6306505 -1.8475856 8.487252 2.7515068 -0.98317 3.3367786 -1.5467148 -15.933983 5.8160543 -4.4280686 -7.9411187 -6.5548635 -4.1805825 -4.883774 1.2706006 0.356732 4.1134343 0.17130989 -3.9984584 1.1515051 -1.3321437 4.6557612 6.238486 9.178436 2.5771441 -0.6565536 4.753511 0.9448161 -1.7216533 -2.2822225 0.42867756 -2.000957 -2.0627098 -3.4119704 -1.7290329 3.3487391 1.6118891 0.18082893 8.3071 5.5078635 -1.9126548 4.112198 2.5518365 4.526839 -3.183372 -0.8829974 -0.67994213 -4.3300195 -1.7500468 0.20225674 -0.9406433 1.7602487 2.969188 -4.3010554 0.87046725 -0.42182794 6.069742 -1.8037964 -1.3116006 0.20580523 2.8284316 -5.8948135 -1.3653295 -0.3740095 -0.9410993 -7.03356 6.0858917 3.8330193 5.3190956 -3.5350864 -4.5034328 0.39303902 3.3679376 -1.7246846 -0.32982555 5.6844215 0.49648142 3.975047 -3.271352 -2.385867 -0.767342 -0.39765412 1.7136087 -2.1821036 -0.23383139 2.2896569 -0.33910164 -2.451305 -1.576162 1.3079017 -1.5079226 -9.274528 -0.7172995 7.777529 -0.21416056 3.9174843 -0.6312734 0.2414016 2.0213275 -3.219405 -1.3941734 -0.109893456 -2.7034283 10.154259 -6.3011684 2.4424913 2.072154 6.02707 7.0527067 4.817123 -0.20063233 -9.674597 -3.3262753 6.9148417 -7.2959843 11.3326 2.630838 -4.0803204 7.601888 4.751127 2.0376132 -9.434995 7.159626 14.698356 1.4389219 2.0222611 -3.797257 8.234641 11.3968115 -1.593368 -3.0397565 1.8142443 6.325709 9.759568 -1.5296009 -3.5997005 7.3498087 -9.788341 1.2845705 6.914758 2.6780689 -12.737759 0.73041946 -1.4824505 -0.39356917 12.211377 2.0429714 5.545654 -7.89967 -6.0076056 0.60693854 -7.518917 -3.330305 4.668296 -6.251328 12.403812 5.4172797 -3.723614 -2.0194237 -0.30013868 0.17432195 6.778495 -3.563354 1.321692 -0.6956252 4.746574 4.506707 -0.02960708 1.3035865 -0.9217747 -1.3909755 -3.2033548 -1.8184861 5.444734 -4.4804068 0.062856086 -1.1026797 2.4616466 -2.4191594 8.794591 2.4064147 -0.9161708 0.90127724 -4.418515 3.339074 0.60724676 -1.6747249 -0.43772686 -2.0851398 2.9554687 -7.333104 4.8104086 5.1485367 2.2192569 1.8966601 1.0225165 -2.5439875 4.7153506 3.8235734 0.13817583 5.280914 0.28059283 1.729651 2.5913947 5.0108376 0.27340168 3.6599426 -0.9039602 -4.2536526 -0.56593394 -9.34549 -2.9338188 2.17267 -6.479545 -5.55719 -0.8111162 -5.3092203 3.6407058 -2.7856562 -1.4983289 3.1667628 0.20722541 1.3384479 -2.1932213 0.7157793 4.4243984 -0.3359391 0.34827656 -0.61386305 1.3427528 -7.460215 -4.7022204 -1.4119989 3.8591275 -1.2405314 3.5533226 -2.1169443 0.03923364 1.0710317 5.2825427 2.772544 -0.8421171 3.9300184 -0.57269543 3.942896 3.3065932 -11.326866 -0.86445427 -1.1791401 -3.3712385 -3.3657944 -3.51709 3.0163193 -3.8427985 -0.7387592 3.009086 1.9873805 4.562679 1.4538945 0.9897251 2.0690663 1.1392251 4.2829533 10.004151 1.8907824 4.6430697 -1.8979756 1.2909052 -0.7057934 -1.75286 -5.240065 -1.6314217 3.079526 4.7677155 -6.4052286 -2.5054314 -0.91469204 5.4037356 -2.1915214 1.7963347 -2.685955 9.488241 -1.7682147 0.60303557 -6.661023 0.8659457 -1.1337177 1.5681238 2.0181453	Epoxyqueuine is an epoxide obtained by formal epoxidation of the double bond in the cyclohexene moiety of queuine. It is an epoxide and a pyrrolopyrimidine. It derives from a queuine. It is a conjugate base of an epoxyqueuine(1+).
53239697	-6.4311457 26.972185 8.766474 -9.068199 -12.213294 -52.946037 2.8760722 -0.72545415 23.420538 11.23475 6.6044855 -14.986562 -20.683878 11.199443 7.5185647 -1.4404241 15.522889 -18.653078 -62.055523 33.061176 -17.142113 -49.877804 -32.018963 -16.100853 -20.193182 9.847805 13.508147 20.51589 2.818755 -23.967691 9.45327 -15.622 2.506352 27.248474 41.189415 8.074299 -13.425843 29.867437 -0.025651768 3.658934 -30.149862 18.106697 4.873099 -2.1164715 -13.391534 -0.07146147 -3.3213441 20.371458 -14.959326 49.377655 26.181002 -6.882304 22.788696 10.30914 33.994198 6.665912 -3.298775 34.36693 -8.768534 -7.341939 19.794981 -23.809902 8.823767 29.726442 -21.476732 -1.976171 21.79862 9.4106245 0.24340759 -16.389769 2.1008987 14.23625 -33.424618 6.5462637 -0.4822731 -10.574347 -38.96759 28.700304 3.573076 12.430514 -30.71663 -23.857025 -10.441194 12.568602 18.311369 -16.857775 22.37273 8.931798 29.319164 -4.8877077 -1.4607991 -4.822483 -1.9842372 15.586456 -4.3893313 6.801923 22.330126 3.4541202 -9.663755 -12.121283 29.05127 -7.131425 -38.728344 -11.196906 20.976608 4.069357 -13.150641 6.878493 1.0139579 20.25833 -19.174232 7.308787 2.1273954 -4.08788 41.09362 -23.47018 -13.340226 17.909866 27.351885 21.548147 16.453302 10.808163 -32.74685 -9.047754 22.008501 -44.607292 39.846146 33.50971 -30.60467 22.87413 2.0244012 20.139969 -45.29243 40.902905 60.397385 2.3363156 7.3781686 -6.000064 56.377518 32.265644 -16.66624 -3.865942 5.102686 16.985004 54.482735 -35.258892 -20.098763 41.688183 -25.085445 4.381945 10.45755 15.632464 -34.587257 12.815306 10.696592 14.851798 49.792336 30.647203 49.039536 -14.5283375 -48.034424 -4.3571734 -25.286434 -3.8797278 9.084018 -9.314679 71.99998 16.44871 -31.324492 3.3654113 18.034128 27.152826 25.539103 -8.555177 -12.564745 5.183269 49.515854 44.22757 -13.186528 -9.266837 -24.244164 -2.9519699 -32.530422 11.346117 8.164585 -1.5933295 2.86445 -12.677042 15.60587 1.5094162 23.80221 17.75352 10.658701 8.550612 7.1898994 20.506882 17.471903 6.085042 8.797418 2.6977959 -1.3014162 3.4298887 16.781017 33.13612 16.969765 -3.4609988 3.3897145 -3.7088556 4.023849 19.136293 16.298569 -6.0830812 -16.976028 -5.812734 -3.9485393 20.212984 -11.857247 -3.6836748 19.931425 -9.394665 -0.87083673 2.8989387 -7.635831 30.870808 -24.379454 -20.298801 -24.294615 19.471226 1.1481997 20.606642 3.1680439 8.973225 2.6103892 -0.07160461 3.6988068 -2.2488692 22.512825 2.721721 -39.919518 -26.177309 -2.1537766 -2.23445 -4.74323 -6.7923145 24.451448 -1.3853836 -2.3866813 -15.6592245 -13.193692 -3.3257303 19.0994 10.215308 -13.28205 19.255869 12.041233 16.92417 5.7946873 -32.143917 -12.173711 9.423247 -16.018715 -18.889544 5.8921504 -1.7923497 4.4164205 -8.563616 20.505833 11.256021 29.554928 -14.229442 5.8877387 4.53065 -4.64528 5.617355 40.59218 37.05783 -8.680209 -16.971342 13.038347 14.794947 -4.448077 -0.7622387 8.128659 4.0126734 26.921898 -21.88364 -18.849178 -4.069755 31.412588 6.296359 22.985315 -27.415009 53.42866 -12.470279 2.89177 -49.365852 -10.118601 -12.098909 26.635231 17.533468	[6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->]3 is an amino hexasaccharide made up of three units of alpha-D-Glcp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the glucosyl residues.
95609	1.0593028 1.6471516 0.35171008 -1.5109632 -1.1746998 -2.2540843 -1.1207402 0.7063741 -2.3554413 1.5169638 2.5231936 -3.3779569 0.9207237 -0.5586169 -1.073657 -1.0236121 0.21213114 -0.4751999 -3.3011637 1.131521 -2.2895691 -2.9251654 -0.019581348 -2.5142002 -1.3398321 0.4157508 1.0179374 2.292357 -1.2738657 -2.5486853 0.31139088 -2.649372 -1.6728688 2.0217433 1.8855681 2.0568767 -0.8021647 2.2686248 -0.3219081 2.7233372 -1.1166966 -0.504846 0.042736523 -1.0648496 -1.7196465 0.371251 -0.34416682 0.44395077 -0.41963482 2.498439 2.2212636 0.8691733 0.77557784 1.8780886 0.7184185 0.04040169 1.0907979 -0.2766595 -0.7194183 -0.9526623 -0.4840261 -2.9386597 1.4871595 3.718935 0.3080026 0.66617906 1.6457145 0.09896773 0.10944769 0.5950681 -0.35569704 0.9169649 -1.9708141 0.16921139 -0.39581528 -0.3927592 -0.93155056 0.9471795 0.69458085 0.9407346 -1.4730186 -0.37931943 -0.30425382 2.0841146 1.4036648 -1.6774083 1.0615467 0.47422752 3.6815238 -0.2682756 0.7806253 0.7930244 -0.17194262 0.78847754 0.2842192 2.3341544 0.5866477 0.52006096 -0.34516186 -0.023872562 1.0780764 -0.040238798 -1.61711 -1.4718128 -0.9816109 -0.28686464 -1.2279732 0.9036232 -0.86924636 2.1796155 -1.287204 -1.7358354 -2.7786274 -0.1822074 0.5023886 0.1760957 0.017589761 2.5115461 1.1287287 1.9504502 1.7121658 0.6194834 -1.6799941 -0.26262647 1.0734406 -2.3091989 2.6151514 3.3974998 0.6683401 1.1587836 3.7795832 0.21694963 -3.2653644 2.7748866 2.0908515 0.03227178 0.25976434 0.6358201 4.271865 0.41779977 -1.5503497 0.108120605 -1.6751747 1.3668312 2.5128744 -4.4016924 -0.54293567 1.0645391 -0.20314313 1.0676883 -0.9865324 0.19784681 -3.175218 0.566232 0.66559017 -0.42512664 2.2186232 1.9810436 2.858728 -0.9349257 -3.0529926 0.48899752 -1.2637166 -2.2660792 0.71513647 -0.120172754 3.1216142 1.5101084 -2.7917008 0.9656099 0.368091 3.909843 0.5454303 1.0515039 -1.6293955 -0.15607841 3.8242683 3.7228143 -2.2121675 -4.0946503 0.65748096 0.32382783 -2.6180015 1.3184843 2.1055481 0.111562714 -1.6594261 0.9249592 0.9129002 1.704888 0.75661814 3.1192052 0.31387183 -0.7792611 1.1369731 -0.16415289 1.9477208 1.3359396 -0.2007299 0.05604449 -0.5565275 -0.21587381 0.91053045 1.2838792 0.23518205 -0.32144678 0.42546445 0.7987888 1.0246147 1.6428156 0.492282 -0.81518734 1.3089381 -0.6636068 0.9109523 0.8935624 -2.1681185 -1.6483597 1.0420686 -0.73927796 -0.9092329 1.540992 -1.3120835 1.8783357 -4.3176365 0.9226977 -1.1643395 1.5990498 -1.7475866 1.2481385 1.3233912 0.9870813 -0.81366986 -1.4771664 1.8517364 0.25164655 1.6115994 -0.8188701 -1.6625147 -1.2019287 -0.4849236 1.1287568 1.6044741 0.26025966 1.3682263 -0.5095756 -0.018895835 -0.37666973 -1.8273035 0.5319043 1.8337867 0.64488536 -0.69002634 0.4025181 -0.12415819 -1.1699585 1.0101427 -0.11324453 -0.29875493 -0.114292905 0.96028537 -1.3878841 -0.99540174 -1.3522458 1.1054308 0.92505336 0.9079968 -0.44741082 2.5480254 -1.2442064 0.7686547 -1.541011 -0.46270996 0.01510141 1.9061061 0.98041666 -0.7195262 -0.7857468 1.3492918 -0.38707525 -1.488602 0.85115445 -0.03373842 1.6828727 2.7951157 0.48832014 0.36135867 -0.46547386 1.5398518 0.83883256 2.8346417 0.46111858 2.4539013 -2.2345772 -0.2883922 -3.4036055 0.014258608 0.2232605 0.5541824 1.7863703	4-hydroxyhexan-3-one is a hexanone that is hexan-3-one substituted by a hydroxy group at position 4. It is a secondary alcohol, a secondary alpha-hydroxy ketone and a hexanone.
2728	-1.8912143 2.7689857 -0.9107218 -4.011782 -0.54387337 -4.6137066 -4.664659 0.24057943 -2.497765 -0.9344037 4.381407 -3.0781887 1.6124427 1.7899821 0.8641851 -0.40688646 0.26604047 -0.26893103 -6.315369 3.1050584 -4.0452456 -1.1093695 0.95592225 -3.9465725 -0.74690807 -1.6155983 -0.42956313 5.0101666 -1.3279953 -3.9272227 -0.30143046 -2.1707091 0.5593034 3.4938033 1.1638505 4.475569 1.6467241 1.5318289 0.677687 0.6853764 -2.3381906 0.5508946 -0.07631983 -4.1291685 -2.7225628 -2.9875998 4.43836 -3.0444717 -0.44927135 3.301122 5.416864 1.0680194 2.3775375 1.7091732 0.8478639 -0.181685 -0.057181135 -1.2692884 -3.3142176 -0.46471977 -0.36722237 -0.58663434 0.9593692 3.2682657 -1.504374 2.4881213 1.8467535 1.4898394 -0.5331642 1.152093 0.38635227 4.637184 -3.2378712 0.40882766 -2.8117495 0.119480774 -2.9933374 2.6362414 3.5298455 5.7806263 -0.18475711 -1.4549512 -1.1113884 1.2343652 -0.01371444 -2.163716 -0.057197932 0.32075614 6.305035 -1.0870161 -2.098851 -3.8663328 -0.40978387 3.236009 0.7401256 2.446919 0.17309104 0.8225333 -4.4177184 0.7413811 0.1566979 -1.8191869 -2.7910707 -1.5748386 -0.2294206 -0.78147036 -1.128502 -3.2753744 -0.4568664 3.011844 -2.41773 -5.0344024 -3.502048 -0.6834378 1.4146161 -1.1263527 1.7128654 2.6080565 -0.79888886 2.6471734 1.161644 -2.8243961 -1.2312329 -0.93591535 4.3152204 -4.212085 5.111551 4.3251834 0.25445357 0.7678142 4.544284 -1.255138 -6.1558595 3.370253 3.1324744 1.7318473 -2.5950444 -1.5708385 2.908017 2.332328 -0.9286462 -1.3262289 -1.2406878 0.07945 5.103442 -6.9995728 -2.1207716 2.0632331 -3.4597313 -0.23561357 3.7170198 -2.9414012 -5.5952606 1.9893136 0.91365504 -1.1465642 1.5252599 -0.16610992 0.81549513 -4.2295713 -1.6528116 -1.2372539 -3.3629518 -2.5017548 1.4449935 -2.4963675 7.5637164 3.6319995 -2.8390522 -1.3752955 -1.0142947 0.3548998 2.8096962 -0.11937095 2.126888 -3.8781943 3.4096067 0.88435596 -5.150934 -2.2276247 4.5227895 0.41962403 -2.2695596 1.1752312 2.626465 1.2743361 -5.2655554 3.2322123 -1.5304579 1.6052957 5.363644 0.67967093 0.36379585 -3.023616 -1.575847 -2.6241038 2.6684618 -0.14485633 0.11361581 -0.8576647 0.36893222 -4.2665887 2.0282726 2.1933498 -0.38857538 0.7205855 1.1104134 -0.58295304 2.9436111 1.3740859 -1.427159 2.4049847 0.43671027 1.1265136 2.426653 1.7143874 -2.891842 1.582179 0.32071197 0.32559246 2.134899 -3.9223871 -4.642043 -1.1990834 -4.368689 1.7119627 2.9923723 -1.8305457 -0.38254252 -0.39055964 2.4228237 6.1129646 -0.1538191 -2.5769534 0.42251396 0.83889765 0.67158556 0.52021277 -0.42939728 0.49853837 0.5007199 -0.5402619 -0.14789301 0.3949155 -1.0201653 -1.183286 2.2537777 -0.40539178 -3.5251877 0.9494287 1.8638517 3.2873645 2.9322965 -1.6038488 -3.2406878 -0.35170907 2.5936136 -0.23353781 1.3138504 -1.8151901 -0.32868525 -0.023750532 -2.4440656 2.3348947 -2.8993475 -0.104162544 -0.9729497 1.6697233 0.9765608 1.1706264 1.3633637 -2.869178 1.1664945 4.539034 6.2213783 -3.4845529 1.9177134 3.3442943 -0.10814801 -0.37390375 -5.7687297 -2.9929385 -2.7553756 4.768568 2.427002 1.2738609 1.8052615 -2.0723922 1.8627088 -1.6757442 2.6989455 1.4105779 3.6022658 -4.37505 1.2705183 -3.3806508 -0.62159395 1.334421 -0.29466626 1.8989626	Chlorpropham is a carbamate ester that is the isopropyl ester of 3-chlorophenylcarbamic acid. It has a role as a herbicide and a plant growth retardant. It is a carbamate ester, a member of benzenes and a member of monochlorobenzenes.
457964	7.1103673 5.018248 2.5377378 -4.714409 -4.6872473 -4.387111 -2.795704 -1.3420986 3.9530227 7.388386 7.9188976 -5.4420757 -3.8820093 9.035077 2.0762975 1.5309448 13.496679 -2.448497 -9.837117 5.4052753 -3.0579953 -11.076963 -8.721401 0.79426473 -8.574081 2.3171728 0.070574954 12.614434 -0.6274794 -5.0815897 2.3604205 1.4181834 -1.2890519 5.5230103 11.357888 -1.5975006 -2.9211829 7.2584567 -4.923737 -0.6460606 -7.31018 2.3377142 12.246968 -2.383258 -1.3852884 0.8594745 0.17244421 0.94391 -3.4828198 5.306934 4.4220448 -6.800865 3.1626215 -0.8580796 1.8566147 9.464804 -2.298342 10.373606 -2.178586 -1.8069897 7.5812845 -7.0670466 -1.620751 14.927952 -3.252134 -4.8101306 1.1717775 3.1756494 1.3020633 -4.595642 -6.546658 1.0141555 -6.2754097 0.112311475 5.2651124 -3.9198987 -0.18036771 11.374676 3.0456305 3.5500202 -3.7340531 -2.0357122 -1.2508606 8.004126 1.5728956 -5.919171 4.865953 -3.9717839 12.152648 -3.9543004 6.7128882 -0.80479836 -5.380619 1.366521 -2.3002634 5.5269427 -1.2688279 3.4211292 -5.5275335 -1.358655 3.058652 -7.415416 -7.592299 1.4952165 6.8319063 6.2541485 -6.5940447 -7.150063 -4.1260324 9.816102 -8.370023 5.8521423 7.5921626 -1.3314664 11.0546465 -6.4883027 -1.7610723 -1.8432987 5.011537 8.338233 2.8779259 4.997993 -7.5370045 -1.3877622 8.150765 -11.165139 7.463294 3.592424 -4.128156 7.8572607 -0.43258983 1.3505028 -10.416132 3.506789 10.728902 3.9281988 6.7923775 1.8707334 11.068491 6.4277205 -6.17954 1.140364 2.7788994 3.5119302 2.036953 -6.129799 -9.379592 7.591664 -3.9841652 0.49264845 -3.490029 0.58524024 -6.1589737 2.6397278 3.562264 1.0508881 6.173923 5.997673 8.549147 -3.2193623 -6.1342087 -0.06867966 -7.238866 -3.143721 -10.820397 -0.050804794 13.099456 2.17048 -6.489469 -3.1030827 2.1559875 5.8539352 1.0199177 -1.4556597 -3.9393373 -1.3592463 1.2871325 7.162946 -3.1129463 2.44167 -7.064641 3.7532597 -8.295712 1.9153744 5.5073986 0.36409816 -1.4617233 -0.4626997 1.7689084 1.0966982 7.675108 6.296962 2.8601296 -5.6291733 4.081682 3.5906606 7.243644 -0.8756415 1.9936926 3.8713682 4.0844817 3.8291788 5.520241 8.654451 5.869007 2.3788552 4.7289076 0.25170445 2.529457 7.3461094 1.0115451 -1.8875918 -7.5682817 -8.457468 2.4497108 1.4526511 0.98173153 -3.052238 1.2122823 2.716323 3.8587089 -5.0747256 -2.9645455 1.335758 0.41818377 -9.497585 -4.7594223 2.6486769 2.6363559 6.3919263 -0.71196324 -1.7427399 3.4508152 0.051921815 -0.34566808 2.8742473 3.2596323 1.1431088 -4.3062277 -9.100184 -4.6361175 -1.1673249 -5.312792 2.4495628 -3.948107 -1.8557173 -3.2020626 4.746005 -2.8456354 -4.49502 1.6773372 0.073585585 -3.0076547 2.378904 1.8127534 6.430878 3.424426 -4.8808603 0.9837908 1.0709709 -8.492451 0.25966716 -3.7426353 0.768539 -2.3454735 -6.016496 2.9595566 -2.4725776 5.347942 -3.8629808 0.4462765 -0.49363258 -4.335063 7.5395727 8.451516 3.0185065 -2.6617696 -0.4033563 -3.3067503 -4.9392715 -7.914011 -4.6477346 -0.9305437 0.04224898 -0.29039326 -8.187703 -11.653503 -0.5598642 10.182523 5.014374 4.0864058 -4.751204 15.134154 3.855152 -4.0908813 -13.011356 1.9956988 -3.2740836 5.4452925 6.325793	Aphidicolin is a tetracyclic diterpenoid that has an tetradecahydro-8,11a-methanocyclohepta[a]naphthalene skeleton with two hydroxymethyl substituents at positions 4 and 9, two methyl substituents at positions 4 and 11b and two hydroxy substituents at positions 3 and 9. An antibiotic with antiviral and antimitotical properties. Aphidicolin is a reversible inhibitor of eukaryotic nuclear DNA replication. It has a role as an antimicrobial agent, an antiviral drug, an antineoplastic agent, an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor, a DNA synthesis inhibitor, an apoptosis inducer and a fungal metabolite.
86289427	4.3990726 7.388076 1.2560694 -6.418995 -1.5939507 -5.796576 -5.1824403 2.9859138 -8.278149 5.570054 9.142158 -6.5510283 2.950977 1.3438629 0.5926134 -4.8801856 2.8093066 4.1228046 -10.345125 2.7190158 -3.9502857 -3.894015 -0.9923757 -8.774962 -4.802047 5.5172877 3.8620503 9.192154 -4.460656 -6.1299696 -0.73333824 -5.235886 -2.876394 5.029653 10.668895 5.966764 -0.8994633 7.6393495 -0.9009564 5.944449 0.016551033 -6.868498 -0.31155926 -0.2954386 -7.4949636 2.7722182 -1.2631345 1.4969199 -2.5275424 3.1055062 7.3686924 4.4514775 5.2292404 5.4247484 2.2100062 -4.076734 -0.519248 0.036998034 0.6622542 -3.57057 0.36193275 -7.7908816 -0.30556315 8.720026 3.3185296 0.60995 2.142804 -0.6048415 3.8281326 -6.862585 4.1666217 -0.7803006 -4.7726912 1.173765 -2.4431322 1.6570244 -3.3275688 5.481592 2.2001262 2.5444973 -4.0696154 -0.54119974 1.3095399 7.788512 1.908242 -1.3765969 -1.3980892 0.42772898 8.366044 -4.8637853 2.3912382 3.6835756 5.4709606 -1.7237104 -1.4862571 1.1267284 -0.7386237 0.52406865 0.50978863 3.7203782 4.6440325 0.8743427 -5.040952 -1.9116825 -6.2836432 5.0818043 -1.5309966 1.4911774 3.265166 6.0277395 -4.731049 1.0116361 -9.1707945 -3.6244006 0.083981216 0.31137455 -4.667453 5.3324943 5.2384253 8.060036 11.321985 0.17687914 0.14079252 0.9900854 5.947325 -13.744533 7.633258 10.310371 -2.8810327 6.0791197 8.835059 -5.4978504 -3.918341 2.146312 6.395864 -4.1090903 3.2132266 0.3485893 11.31559 1.477594 -2.6445441 0.5855485 2.453742 5.4102335 7.9858255 -12.441146 -3.178364 7.4302187 -5.418936 -0.7391579 -0.62814224 -1.7142543 -8.499571 2.4829597 -1.497953 -0.20169719 1.2314682 7.8986516 11.279691 -1.322089 -9.045623 5.6345115 -1.1349938 -5.296225 7.619572 -0.08676004 2.99426 8.258347 -2.9752848 4.862415 -0.32994935 8.032668 -1.104164 2.5348692 -1.740685 1.4008355 10.452484 3.7094643 -5.7234125 -7.1076994 2.4312541 2.1089983 -5.9130177 0.08430932 5.682307 2.4788969 -4.356858 -0.6174621 3.6992462 7.1063113 3.0182776 10.281872 -0.15620947 -1.950919 1.374068 4.4131346 4.8443913 3.5901017 4.9956894 1.2966712 -0.89653194 1.224611 1.7580549 1.121858 2.223465 -5.0797033 1.2862613 -3.633843 3.4456973 -1.2999058 -2.200153 1.6435091 5.874723 -7.0643253 3.1594007 -2.8710957 -1.5335917 -5.536416 4.992802 -2.947463 -2.310026 6.3673906 -4.522047 3.6261702 -13.749303 2.8528872 -5.7469754 -0.22471476 -4.7449694 5.3299665 2.3364174 1.733327 -1.2306458 -4.318721 3.4425972 -1.3031182 7.25069 -2.9817128 -5.1635485 -4.777671 -2.1321747 -1.9686587 1.6886113 -3.8356328 1.7497876 4.1793804 -1.7704251 0.042540703 -3.9989355 7.643341 7.190761 1.6564159 -0.7322511 2.5195158 2.2240133 -4.4781494 8.047305 -1.9812878 -7.3506117 -4.968189 4.349949 -4.8687406 -2.6901155 -3.6706963 2.3802674 2.8889117 5.563235 -3.4365437 7.4265633 -2.3034813 -4.1038833 -2.2758107 1.4415708 2.4715703 -0.07175888 9.444989 -0.011456341 1.3131001 5.391296 -4.0296836 -6.464783 4.1257224 -2.975764 1.3378383 7.1270566 5.022319 0.79681134 -1.9679037 6.1286345 5.527634 6.3805923 2.6641626 4.2956295 -1.4908481 1.5118232 -3.0239732 1.6087267 1.3671769 3.2214408 2.3452363	9-HOTrE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 9-HOTrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a 9-HOTrE.
46700819	-4.7578406 8.867544 -9.990627 1.8528866 -1.4871614 -11.629235 -8.854457 1.961484 -1.1304655 6.426971 1.6833426 -8.453901 -0.31325418 20.129505 4.0973883 -0.08361623 10.400914 4.8664684 -19.246553 9.131366 -10.166827 -11.537402 -5.572865 -7.2074885 -3.8017473 2.1188865 -2.3285437 15.829107 -4.805499 -8.584314 -0.88427955 -5.1479545 5.669746 8.178088 9.876907 3.6290739 1.5330753 1.1315305 -9.2746 -1.2767401 -1.6417211 6.387628 5.173633 -7.0299716 -4.5840664 -10.394537 10.092673 -0.284615 4.168529 9.693425 8.990473 -4.8207593 9.742029 2.3236165 -1.2229993 0.24089329 -6.4683123 -4.9758325 -7.949637 0.97855175 -1.5251635 1.2468128 -2.6381953 8.6083145 -4.263318 -0.9667303 1.7171074 10.698085 0.71037966 -0.2567975 -2.4055634 6.672435 -7.5475664 -3.6618254 3.454066 -7.8812475 -12.424453 16.056694 12.769732 14.829073 1.316379 -4.201183 6.2042313 8.462245 -1.8825388 -3.032924 8.745282 -8.669494 17.3933 -11.081444 -2.6224306 -5.4418697 -0.5822225 2.3137836 -6.000813 8.991834 -1.6873742 4.8485985 -6.3116436 -3.987419 -3.5736954 -13.282419 -14.912496 -1.885984 17.061176 3.2692187 1.2382653 -11.657234 -3.0233889 9.497863 -7.068048 -8.896691 -8.606629 -6.201808 17.309973 -10.270879 9.544612 0.7659207 8.308349 11.941547 3.6273637 -0.5806144 -11.750993 -3.6849525 18.154144 -18.443256 19.020063 7.119196 -1.9718596 12.997971 12.949677 -2.0773172 -17.186232 8.226826 21.556479 6.615207 4.015882 -2.712486 5.947348 18.351353 -4.659381 -3.839424 -2.7200584 9.896022 16.787195 -4.297426 -3.8426893 8.709298 -15.823492 1.628702 10.307417 -5.565543 -29.518465 3.3506594 -3.2785082 -6.7903447 15.80535 1.3261671 5.1225924 -16.887209 -7.0631056 4.6411195 -14.990972 -6.084744 5.0207343 -6.8220925 19.798134 11.634444 -9.484042 -10.842052 -1.8012049 8.305772 11.007671 -1.885185 0.6241881 -9.808093 3.4556775 10.476986 -5.537725 5.691079 7.806394 -0.13341221 -10.426572 -7.1922574 9.130556 -10.788232 -9.295907 8.913389 2.2709281 0.09119105 13.108392 2.7857976 2.4977703 -1.8599861 -6.3959355 1.4410989 5.304866 -2.1507866 -1.814554 2.674911 4.160146 -18.605942 7.1362085 9.712523 2.7688465 6.2465057 1.692994 -7.7965 6.5044017 4.868995 4.7431197 8.681266 4.0219297 -1.6903055 6.881495 6.6002717 1.3032339 2.3388166 -7.961355 -7.428865 6.5409727 -19.189117 -7.630209 -4.151131 -14.8841915 -7.3351135 2.5891235 -6.885198 0.3404376 -6.084879 3.8722837 9.284849 9.41265 -2.22253 -3.748719 -2.202783 2.436388 0.85376877 0.84119946 -5.454968 -0.3915328 -12.0549135 -9.752099 1.0838983 -0.57960916 -6.5194635 5.0355735 1.3004352 -3.0663433 -2.4388802 10.759143 12.572795 -1.0122901 4.090794 -7.353167 4.5437646 11.424293 -13.329578 0.29253423 -6.132586 -7.479539 -3.5612323 -17.55649 0.15170489 -16.922436 -1.7024175 -0.17694551 0.3455768 5.3244514 8.553382 4.1578207 -8.599028 -2.4741054 13.716185 13.222417 -10.658633 5.8132153 6.266603 -3.4429033 -7.2802935 -20.75056 -10.975865 -9.317023 13.992488 7.541906 -13.552091 -3.008467 -0.06893272 17.134693 2.5361276 -2.5905092 -5.153732 19.846159 -5.1311893 -1.0829649 -12.191647 6.397622 -4.3345423 -2.0649986 8.294442	Jasplakinolide Q is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of phenols, a cyclodepsipeptide and a member of indoles.
160237	-4.376576 1.9944496 -1.5349122 -2.0831072 -0.12778428 -8.020203 -6.6590114 1.2919365 0.45477462 0.9953669 10.113167 -10.3548355 0.16014862 15.43304 8.839771 -0.24546932 6.2592187 0.22786254 -14.035228 6.9771423 -3.2944822 -5.4691534 1.9208233 -5.5583167 1.5737118 -1.2221589 -2.323573 9.539887 -3.2254138 -2.1232166 0.9560189 -1.5332252 5.555928 5.0861664 1.1399287 5.005496 0.088133566 2.1120474 2.5878093 -2.5816991 -0.5487827 2.585549 -2.9965641 -8.575697 4.2668195 -4.3150697 9.586804 -6.20939 3.665255 8.345129 6.96858 -1.67149 3.440506 4.966399 -1.1555526 2.8745322 -7.0538054 -4.6203914 -4.665527 -2.2846 -4.19735 -3.8278813 -3.5059097 2.8828285 0.12154112 -2.921744 1.7285407 2.632378 -0.71149963 5.937471 4.3051 -2.5688014 -0.6751919 1.8993223 -3.2016163 -4.500201 -9.108872 12.911037 8.776166 8.754755 -0.1745814 -5.753081 -0.07198 0.000588648 1.9051079 -1.2365974 -2.167089 -3.7917001 12.108679 -4.3136067 -2.5915256 -7.2220984 0.577399 -0.5931235 3.7448375 1.8607159 2.2841985 0.73181486 -3.3954744 -0.02759473 -0.22595727 -9.152319 -8.155041 -2.8189697 5.014512 2.8682222 -0.17124496 -6.4476295 3.0688462 -0.956213 -5.6587095 -1.626638 -3.7816534 -0.31799924 8.604068 -3.769048 0.7650248 -2.180373 2.9930596 6.791977 5.6202207 0.77348346 -4.9360795 -2.7353175 8.722802 -7.786381 6.046367 5.444007 -7.3691745 2.3369956 2.8035197 2.0722716 -9.03721 1.2969284 11.601634 6.5141826 -2.0583763 -3.4946692 3.9803197 8.998616 -4.4774914 -3.4667995 -3.0258853 5.652352 11.391856 -7.064688 -1.4138162 0.4203089 -6.602254 0.5925783 9.421278 -3.1014524 -16.054237 3.7338805 -5.2493362 4.1825953 6.768425 1.219994 0.36752784 -8.782579 -4.5055647 1.0848894 -1.8756574 -3.530955 12.60602 -4.5429254 12.045732 6.8728056 -3.2026882 -4.5721374 1.4848441 3.4353845 6.383737 -2.7461274 2.3205917 -0.9953147 5.3571825 1.9111698 -4.798065 3.1463747 4.740756 -2.454368 -9.345939 -4.079657 4.3322315 -3.4728014 -7.1096034 4.56844 0.3283173 2.250277 4.2830415 -1.6715441 1.2860115 0.23743191 -7.358443 -0.5747914 3.430782 -3.4738407 -1.6771652 -2.2437906 2.212781 -7.9915953 2.4337182 3.6394436 -0.99033874 -0.6504342 -1.9392605 -1.6912827 4.9076 2.7278502 -3.4846168 6.4335737 0.08009395 -0.49018896 4.0674553 1.7606148 -1.0907977 6.993717 -1.0855986 -3.830995 3.003143 -9.402702 -5.6682096 -1.9485819 -6.726943 -2.085002 9.2912445 -3.5456038 2.1224792 -6.087471 4.7863784 10.713558 1.8894181 -3.0776625 -4.222235 -0.018406631 -2.325191 1.0923718 -1.0293972 -2.947954 0.5510467 -6.838705 -5.67614 -1.0857027 2.6938496 -1.9371241 4.70658 -0.8741341 -2.7947302 1.704929 -0.13372442 6.113288 5.9605293 0.4190167 -4.0572963 -1.158792 2.202991 -6.736841 1.7793957 -6.986326 -0.5682106 -6.222653 -5.6499553 5.5772476 -7.6793857 0.13570833 -2.065719 1.1206601 0.80081594 6.204156 5.1573734 -4.3022857 0.051739924 11.592993 10.541011 -2.2230122 5.957259 5.8682528 3.7004256 -1.4829085 -10.805803 -7.2804017 -7.418034 7.7410045 7.351914 -5.301917 4.474819 0.08524531 8.028784 1.5157489 0.5480684 0.9279776 8.241805 -2.9982762 3.21806 -3.8862104 1.147733 -2.6278057 2.583957 5.4763327	Cirsiliol is a dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5, 3' and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a flavone.
5460842	-2.306775 3.22513 -0.22060797 -1.4398335 0.90580434 -6.0651217 -3.0006025 1.9205887 -2.9494407 0.95408666 3.6640055 -3.833345 1.3404455 3.1277893 2.0279167 -0.98903674 0.13678202 1.958772 -6.0023046 3.635873 -4.7582006 -2.3213089 -1.3167545 -4.5792947 0.15633792 0.08763364 -0.09972359 3.4489002 -1.8215085 -2.7753363 -1.9616239 -2.66756 2.1103969 1.4141982 0.88700414 2.9258914 1.4586189 2.5590074 0.1365996 2.6674178 -1.6285666 -1.0186493 0.49633014 -1.7842757 -2.6460044 -0.75173986 3.9320467 0.14435756 -1.444689 3.1069498 4.4449205 0.8367705 2.2789536 2.142346 -0.41466615 -2.4143584 -0.9247656 -3.0885093 -3.2871256 -0.38313785 -1.8767 -0.18506104 0.88185036 1.6495425 -2.9323025 2.9830723 -1.4761027 -0.40279037 0.12344831 1.0176648 -0.33727616 3.5360763 -1.326493 -0.69351244 -1.5711299 0.09060462 -3.1526895 2.1745515 1.9784992 6.56945 0.6209347 -1.1788048 1.0072693 1.784812 -1.3787769 -1.4731641 2.9740195 -0.10059795 2.2864804 0.96214277 -0.43499675 -1.3248044 -0.9534961 0.8744564 -0.9993266 1.3004396 -1.2385923 0.25641063 -6.1887507 -1.2223996 -1.5871859 -0.5254506 -4.274927 -3.1902094 2.6445062 -1.0231453 1.7052269 -3.179293 -0.020477943 1.1103891 0.1479423 -5.3569713 -3.302692 -0.41291097 4.2130423 -3.27629 4.1592283 1.5423669 2.2033472 4.407572 1.5439589 -0.4048604 -4.935142 -0.23749089 4.428318 -4.2381573 3.4928076 4.764746 0.98482424 0.93923223 6.2827873 0.08810016 -5.761389 1.7838895 4.8538957 1.7979548 -1.4905845 -4.9905543 3.3959973 3.6591601 -2.6282966 -0.020321816 1.5129833 5.071676 8.0117855 -4.7372975 0.1412294 1.1233029 -4.6498566 2.7436652 4.581868 -0.8805131 -9.666547 0.33354717 0.05682482 -0.14704263 4.4429646 0.2988506 1.7864854 -4.3255577 -1.7428086 1.5203798 -1.5087371 -4.6650476 2.7326899 -4.9153132 6.1374536 1.927705 -2.2811365 -0.495067 -2.2056413 0.66494757 3.5276217 -2.2156074 2.354374 -2.674856 4.4554315 0.7824658 -3.7024126 -4.2386537 7.5816345 -0.97004145 -3.2158165 -0.45224208 4.606299 -0.5037756 -5.455617 2.1307197 -0.08210517 0.89438695 7.0683236 1.8197128 -0.26112717 -2.8832197 -5.144423 0.7882272 2.0148997 0.16717744 -0.42778498 -1.423702 -0.7986962 -6.014748 1.843963 0.71774095 -0.42788446 0.8712385 1.9731944 -0.8360207 4.62501 3.3632567 -0.65606666 4.970558 0.3794849 -0.07578025 4.459349 0.51493096 -3.837915 1.4542701 0.46499085 -2.4263995 0.71138734 -1.9628891 -3.055723 -1.2038987 -6.780045 0.27225006 1.143981 -1.6832054 0.13958025 0.25838777 -0.10925581 5.184399 0.2836931 -1.2855976 -0.09256595 -0.91306394 0.23265983 0.17117476 0.7505709 0.69053245 1.8758779 -2.763236 -2.5427558 -0.845866 0.22698812 -3.5283837 0.024026334 0.8787458 -3.9330597 3.5261173 2.4891062 4.019428 0.8564607 0.79024816 -4.1174016 0.21828312 3.3364587 -6.315699 2.1890635 -2.6854734 -0.44064993 -2.2920873 -2.9585886 1.0156949 -3.461868 -0.04319089 1.756839 0.50626457 2.537513 0.9871217 0.5977302 -0.27452737 0.7316415 6.498135 7.6405325 -2.7560341 2.671928 2.508469 -2.0099971 -2.7282104 -3.5632553 -4.6354637 -4.5122447 3.6947842 3.5677083 -3.1203892 2.139736 0.5970342 4.1956697 -1.1365813 4.236419 1.2070875 4.205137 -3.346451 0.5626155 -1.7522676 0.21432227 0.11717551 2.5487368 2.6720953	Tryptophanium is an alpha-amino-acid cation that is the conjugate acid of tryptophan, arising from protonation of the alpha-amino group. It is a conjugate acid of a tryptophan.
164630	-2.5190115 11.767349 2.4205308 -1.894814 1.118416 -24.590656 -3.926175 1.1743091 9.3466625 4.3802814 4.458116 -10.556109 -7.8836827 15.593634 8.501602 -2.1228962 8.621533 -5.693055 -29.192894 13.874231 -7.62595 -16.101393 -9.826168 -10.029079 -7.655802 3.020629 1.079978 12.1087055 -0.074964255 -5.94014 2.351872 -1.1441108 7.4942884 10.532525 15.324061 2.3295832 -2.9841223 9.316251 1.0607241 -2.8906386 -11.752873 5.2762823 -0.3493235 -4.1003485 -0.11337088 -4.101698 6.1641326 1.2896774 0.40534523 20.66182 10.835787 -2.8446424 10.8812475 2.7136288 10.442833 2.3984604 -8.436778 3.6255023 -5.5324316 -1.834396 0.9565579 -6.2638607 -4.0474854 5.465661 -5.0132275 -1.7975266 3.4910488 5.520245 -3.0459979 -4.0901604 2.5231686 4.990374 -5.7115126 4.743347 0.7240662 -8.590637 -19.093548 18.201092 5.589762 6.8218226 -3.6780205 -10.369699 -2.9789207 1.2781992 4.0184274 -2.916365 6.763902 -1.9045755 13.783251 -7.827483 -1.4951633 -7.1319475 -2.1162963 2.0233963 0.79812014 -3.2997327 8.06957 3.788571 -4.2188888 -2.8784585 6.213004 -7.595995 -17.42482 -1.6886208 13.807699 6.5911436 -1.2678008 -2.5541043 3.7412136 3.263515 -8.681217 2.6371827 2.2877405 -4.0737543 19.891691 -12.39423 -2.707726 2.3710067 11.161474 11.780875 11.695796 2.3923218 -14.876103 -4.655115 12.442112 -22.947271 17.357985 10.87273 -13.943134 8.5792 1.3525304 4.255677 -15.595139 11.9793415 27.478304 9.752396 4.4363966 -6.0236387 13.056582 18.054708 -9.567074 -0.6135398 3.619894 7.6930475 26.22227 -10.6778755 -9.072396 12.8781805 -15.685843 4.2167616 16.396893 -0.7453754 -19.735786 4.5323153 -3.0178714 6.262744 19.707941 7.43417 14.556662 -11.706778 -16.116919 1.9248487 -8.71968 -3.8493397 10.592361 -3.536942 32.49429 9.244842 -10.040639 -4.9731994 4.750444 9.566058 12.521759 -5.25643 -0.67641 -0.5963536 12.283892 10.292778 -5.2497406 4.116833 -5.699815 0.6535826 -16.956656 -3.4126623 4.31182 -4.8852315 -0.8888828 -5.8311553 1.204745 -0.96543926 9.315469 2.148902 2.9569614 6.0855365 -6.1256757 5.4591703 5.734436 -0.8459437 0.32649258 1.0304431 3.9802217 -9.191432 7.0294914 13.81912 5.908808 0.27784917 -5.621624 -1.931853 4.287365 8.142203 0.75999826 3.3155816 -6.1141405 -4.695651 -0.30078226 8.244429 -1.981113 3.0864372 3.4504063 -9.245162 1.8077811 -10.715838 -5.4408855 6.0053196 -7.5493026 -10.438944 -2.0275264 -0.48723236 6.1701064 -0.5592315 4.0709405 8.866813 6.751044 0.104964614 -6.386589 -0.8872551 7.357831 0.78167653 -10.680461 -7.4997683 -3.7709308 -9.803461 -7.002869 -0.6696212 8.11213 -0.018827707 3.5777097 -5.6905046 -4.2947106 -0.96866167 4.816647 9.912976 -2.87292 4.6377273 2.9470618 7.698522 3.5025847 -17.53779 -5.7392044 -1.8585153 -8.635821 -8.750641 -1.7571371 3.1862805 -6.5845613 -4.1913595 5.3971496 3.4738493 7.4337234 3.0029137 3.7330246 -1.6632859 0.43568966 9.528485 21.208807 10.481409 3.4558513 -1.5213293 6.551282 4.2456827 -8.358234 -10.2273445 -3.9746008 6.235661 12.57634 -12.094533 -3.7773004 -5.2256336 18.429926 4.767198 2.0594978 -3.372268 22.36778 -2.2361932 5.7562857 -16.344234 1.7840387 -5.9432716 7.928903 8.598246	Butrin is a flavanone glycoside that is butin substituted by two beta-D-glucopyranosyl residues at positions 7 and 3' respectively. It has a role as an anti-inflammatory agent and a plant metabolite. It is a flavanone glycoside, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a butin.
46906068	-3.6264997 19.292252 3.2438674 -40.26305 -4.3383408 -38.027653 -3.2147405 15.937181 -19.27633 4.365345 19.062824 -29.882664 3.273869 -17.461552 -6.1658664 -23.034008 -1.3749177 -4.4087715 -30.493729 17.760761 -33.76787 -25.83673 -11.241176 -34.04432 -15.242634 11.413201 24.617743 19.455196 -17.540642 -32.484585 -0.8029596 -20.600752 1.3010812 32.72637 12.247076 25.354519 -3.1288674 24.343916 1.1426574 43.115658 -13.200791 -2.4816492 -7.103435 -6.9866343 -43.747612 -3.8494244 2.7143595 11.093669 -13.430808 30.3426 28.2425 14.138743 6.442944 24.667482 25.067783 -3.7922626 20.52933 7.033296 -2.5706794 -10.326113 0.6547597 -19.63905 29.363602 19.92047 -22.218367 18.238667 23.837395 10.554193 4.416061 3.534638 2.611378 26.807447 -33.5799 2.3746119 -17.08854 -3.0875878 -21.89658 -3.2256157 6.8606114 27.939165 -34.711838 -23.05137 -14.473872 26.418133 23.08757 -17.778988 0.042183474 21.318346 28.975683 0.00077008456 -3.6404588 3.3682969 -2.9117808 23.477972 -2.6348357 8.072601 5.161781 -2.691093 -19.059324 9.955315 11.179472 7.824967 -21.242075 -20.720757 -2.328906 -12.425465 -18.206636 -2.048096 -3.3170438 32.304665 -28.406881 -20.532005 -30.765236 6.594226 6.713669 -10.150844 8.891806 26.821814 6.7485924 27.977036 16.51751 -3.359235 -19.7987 -5.057415 22.139622 -35.297966 44.11469 45.27002 -4.1344543 14.685173 46.011303 2.2002459 -30.818203 31.203043 27.444155 -9.951386 -11.919165 -5.5551543 57.559998 -1.3830048 -7.950017 -14.646053 6.8756804 29.083477 38.54817 -51.819836 -7.3739753 20.56787 -28.713213 -1.1416347 10.553956 -6.772836 -25.095514 14.596414 -4.023301 -4.067389 31.447796 17.544348 36.36383 -18.422316 -45.977592 1.4043511 -17.359167 -29.699955 13.128873 -28.044445 48.477665 19.21091 -27.000761 4.772246 -9.4840355 25.398434 10.98672 8.613463 -3.697096 -18.282484 52.32341 43.725338 -48.491722 -54.82021 29.060768 -7.573681 -23.074871 23.010357 27.167126 16.199928 -16.638283 10.793727 15.266398 28.40598 33.780083 30.576038 8.488106 -20.854485 -10.785526 0.7313839 20.890562 17.40247 8.656719 -7.4217696 -22.8591 -17.027239 10.549337 27.09279 -8.035682 -14.0713415 24.065792 17.635315 20.666693 20.172138 6.603715 4.193735 7.8578806 -11.005708 16.423012 14.539174 -37.20178 -4.2024136 19.366076 3.0515418 3.3763857 16.269045 -25.202324 14.863644 -42.308296 6.953653 -6.380116 16.288258 -29.7163 20.624443 2.021605 9.371671 -36.230164 -17.82768 14.205024 12.959141 22.370396 -1.0504026 -9.493619 6.2884026 15.564501 6.2323794 -2.8805907 -6.2565184 11.482394 -18.748066 -0.31335762 -5.5116267 -24.35847 11.869284 36.419994 13.421505 -3.3835785 15.484536 -16.0964 -1.7502756 36.766735 -9.1557665 7.7616754 -9.058865 9.112346 -29.204626 -9.456303 2.0713313 4.364907 5.9379907 11.297001 14.935271 30.085888 -19.744837 -8.837018 -0.97067213 15.983593 22.30777 32.579254 -6.7829504 -8.121996 4.497423 -10.766907 -5.1500974 -27.574636 6.617692 0.6923306 14.025823 30.908295 2.7004316 3.9448264 5.542952 19.011381 -8.943147 47.853214 -6.5771174 25.491215 -18.089848 -7.840011 -33.074413 6.4361014 1.2299095 23.442888 15.595763	Ac-Asp-N(6)-(5-chloropentanoyl)-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 5-chloropentanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.
53297473	6.7656455 5.9499626 -0.8656491 -1.8184614 -6.6337733 -2.6054173 -3.0532322 -1.2269218 1.36543 5.2455077 5.079416 -2.88239 -0.8240118 3.321644 -1.9359028 1.2444752 8.686999 -0.40984583 -8.378937 8.242185 -2.0289013 -3.4121313 -9.303897 -1.3273364 -6.432401 1.5251576 0.9458301 7.3643107 0.09840675 -5.584202 2.001183 -1.1565342 -0.5058897 6.973437 9.817948 -4.6082726 -0.5363639 5.4540296 -0.563362 -1.7743473 -6.7576594 3.586325 7.0514374 0.47670907 -3.516067 0.09602903 0.86699873 -1.4157381 -5.533624 1.2212188 6.424419 -5.5002704 1.8434691 -0.18789728 1.9940584 4.904937 -1.4573178 4.9996552 -3.8822186 -2.0243762 5.062123 -2.7603335 -1.5754367 15.063708 -5.1688013 -1.4222724 1.637743 2.8593402 -0.11897996 -1.8761524 -3.9972348 4.052919 -6.0358634 -1.0041063 0.9453832 0.1716516 -3.4022121 6.2853003 4.493808 7.614297 -5.4354215 -2.6260781 -0.32987863 10.872861 0.5101096 -7.8533764 3.5288558 -4.1679406 9.2192745 -2.8944793 2.6901226 -1.7156442 -5.5083766 1.8140913 -4.7351527 5.6177936 0.220263 -3.2290857 -4.736782 -3.334678 4.8249407 -4.0033903 -5.9324083 -0.73643446 6.9121647 2.5733895 -2.886325 -4.11728 -6.75141 8.933804 -3.1352155 1.551205 5.9250774 0.5343147 9.028654 -4.1550045 0.233393 1.7121856 6.2887025 3.5245094 -0.20811902 0.59383726 -5.6388073 0.5744129 5.9006963 -7.8171525 7.600343 5.1118345 -1.8376017 4.6654477 3.223833 0.05259993 -11.202611 5.505496 9.051933 -0.98661715 4.8496594 -0.110251054 5.652935 4.2016335 -0.42345262 0.8851763 3.958377 2.2237244 4.10799 -1.9153647 -9.133267 8.7267475 -2.4193962 1.9431354 -0.2962343 2.3413885 -3.718233 -0.61613667 1.3765168 1.6064456 5.864463 4.7987285 1.5354328 -1.6291959 -7.209679 -3.5948946 -6.055876 1.7666972 -6.577171 -7.2288675 13.531515 5.408972 -7.7070665 -3.653357 -3.9247236 0.71010476 4.172441 -2.075086 0.06746376 -0.22915374 3.877148 6.262376 -2.013464 0.71646535 -1.6296777 1.1523848 -3.6779182 1.5845301 3.3754213 0.08336502 -2.973672 -0.8944432 3.001387 1.253969 7.8803945 4.89445 1.3847957 -4.140903 1.3867621 4.4344115 4.2052646 0.6232126 4.5420747 3.7336838 5.294559 2.6233356 3.6630392 3.6313117 6.763848 1.8926511 3.1849854 -1.2385108 2.0621996 6.372971 3.6982725 0.06779966 -3.5782294 -1.7164468 5.051014 3.9239063 0.36274204 -0.68505764 -0.26472384 3.101338 4.3567286 -6.7758536 -0.60369086 -0.58597416 -6.738863 -3.849356 -5.750562 -1.0627013 0.012891009 6.2539334 1.8449525 2.5861554 1.1897645 2.0975046 1.187726 4.3093414 0.975531 3.084213 -2.7687736 -5.2471547 1.0004457 -6.348705 -4.6662235 2.488779 -4.713447 -4.3898277 -0.6822134 1.5592257 -5.8079867 -3.838073 4.3919253 0.62647986 4.05659 3.9131193 1.618546 6.1882405 3.232026 -7.81277 1.1193604 -0.41765505 -6.1015596 0.5084042 -4.105939 -1.5469222 -3.0496347 -5.208086 2.7926638 -1.2606468 6.5230823 -0.97451216 -0.9247531 0.35860986 -1.3908757 5.2882557 9.154378 -3.4031203 0.35010332 -0.33400077 -5.2795463 -5.1864257 -5.486765 -6.8042026 -5.6620417 1.9791076 1.7301781 -8.06014 -7.3537583 -1.1501567 3.6855285 0.58646274 3.2485583 -7.226434 12.042129 -0.97255903 -1.130859 -9.790353 1.3142028 -1.7850747 2.9786258 4.5441556	Saxagliptin hydrate is a hydrate that is the monohydrate form of anhydrous saxagliptin. Used for the treatment of Type II diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It contains a saxagliptin.
25201713	-0.68741506 4.0311937 -3.8830054 -3.7404609 -2.1336513 -8.926672 -5.1008162 2.4282439 -0.52219516 3.3531396 8.28441 -7.947131 2.4667015 12.246008 6.8486967 -1.1380241 7.0330234 -0.034848347 -12.953029 2.2311327 -2.3927827 -8.150463 -1.299713 -7.667905 -0.06685202 -1.2752157 1.7259017 12.221528 -2.8620138 -2.005197 -0.78780085 -1.5275508 5.281722 3.885528 3.0004811 3.7496924 1.444415 2.2664297 0.31920958 -3.5626884 0.027612358 0.5140624 0.5144427 -8.60503 1.6116152 -2.8110778 7.729994 -4.80624 1.7892262 6.9288425 6.7168827 -1.5985513 5.184017 6.507423 -0.08825469 3.4897835 -8.309048 -4.523237 -3.4272609 -1.8459195 -1.2013395 -2.5576322 -3.5171928 3.3626792 -2.2746885 -1.2837732 3.3095403 3.6849606 -0.76493657 4.3703766 5.112802 -0.14108889 -2.876555 0.17238563 -1.3626589 -5.30529 -8.644004 9.914676 9.837436 5.134719 0.26305965 -4.7692666 -1.3494781 0.16615881 1.5627964 -2.5752618 -1.0482033 -4.60879 9.192273 -3.5887716 -1.059627 -4.687869 0.5111959 -0.42033505 0.27212965 2.3891308 2.8014507 1.2677237 -4.7197447 -0.8675832 1.888735 -10.00799 -10.466987 -3.1549163 5.2659917 2.5323768 -1.4411473 -3.2309883 2.884159 -1.94667 -4.134913 -1.7791094 -3.76069 -2.377268 7.2920246 -6.5150356 0.49594802 -2.1691926 4.441089 10.026566 5.8696475 0.5681946 -2.463799 -2.2891667 8.662033 -9.5470915 6.65832 6.073339 -4.3965507 4.380928 3.2204082 1.0696046 -11.033867 0.71186316 13.735203 6.471538 -0.9701293 -1.938251 7.940942 10.73946 -5.3739123 -2.272236 -2.7599776 6.9653616 9.201082 -10.943435 -2.7171476 0.2039775 -9.065553 1.7869916 6.106261 -3.0802174 -17.940737 4.2482333 -1.555501 0.540519 7.713669 2.982292 0.9366318 -8.8357315 -6.039649 2.3362195 -1.0312304 -5.2471533 6.6582317 -3.0109537 10.254685 6.378109 -4.3419566 -5.8380113 -1.2253299 4.3422217 6.3366566 -1.5922525 -1.1953684 -2.5065405 5.3050165 4.0442443 -3.1960444 3.9961295 4.2187233 -2.5165567 -11.755915 -4.827483 4.0977545 -3.0168886 -6.5603733 2.661669 0.25485703 1.995983 3.4054384 2.4432628 2.3379848 1.1522108 -6.660611 0.4244014 6.766776 -3.9995646 -0.75736725 0.3832741 2.6818976 -9.347471 3.4876862 5.1219535 -1.1097417 -0.35722637 -0.19510308 -4.206897 5.502104 1.362035 -2.5420847 7.0267706 0.5511101 -4.358376 4.5979686 0.80149233 1.3558701 1.9485055 0.49561423 -2.8082714 2.7106562 -6.567967 -6.0536003 1.065055 -7.263507 -1.1888796 5.1245184 -2.6788754 1.6870457 -4.575858 5.0962725 7.3551774 3.7471168 -2.6187413 -2.5509372 -0.51617634 -3.010262 -0.848042 0.13643304 -5.7580366 0.19922191 -5.951421 -6.3598924 -1.0997766 1.3078282 -1.2280046 2.9746299 0.73602235 -1.713526 1.3792083 2.3072383 7.3339915 1.6393769 2.323643 -3.198975 -1.9970448 4.404111 -7.6731553 0.31732497 -4.8326035 -0.83042973 -8.015362 -6.05655 3.2437134 -9.125044 2.378195 1.2620652 2.6922758 2.1890666 4.371231 3.0714266 -3.1431732 1.7836301 12.776705 7.407916 -1.3706373 4.8437357 6.462822 2.372436 -0.94669795 -13.686214 -3.8127704 -6.7498527 5.9290695 7.2847085 -7.3916116 1.5321456 -0.39192978 10.8267 3.5710323 2.150931 1.8231814 8.488568 -0.27585077 1.2324178 -6.552717 4.266828 -2.6863937 3.2364156 4.6811037	Leachianone G(1-) is conjugate base of leachianone G arising from deprotonation of the 7-hydroxy group. It is a conjugate base of a leachianone G.
72551502	11.446951 25.54925 8.011231 -11.9399805 4.3951616 -26.926893 -10.23289 15.025425 -3.6871326 19.56402 29.182026 -16.66127 3.5465472 9.52028 8.291146 -13.161407 10.05347 4.8529673 -38.72779 13.816814 -19.914858 -17.300022 -16.711689 -22.075888 -21.583796 11.3331 6.145437 26.435583 -11.59056 -19.132595 -0.9844235 -6.5505958 -1.7103696 17.646145 31.157642 13.802169 4.738217 24.175161 0.17373036 8.56058 -10.058346 -8.71047 -6.0824833 -9.144954 -21.886278 4.472106 8.1164665 0.30509138 -6.9211636 9.229384 29.018887 3.5526495 19.046656 14.209474 19.466833 -10.257713 0.24123684 -0.4184928 -8.59528 -15.225623 6.234869 -17.497253 6.830544 21.722607 0.04037109 0.533655 9.451916 1.5855496 9.458026 -8.691967 4.7869363 4.662405 -21.832405 7.4884515 -2.7471411 5.9830513 -21.123337 14.221393 10.448235 7.676047 -10.853295 -8.670572 1.1889206 16.530983 4.223139 -2.633691 9.421275 6.556149 23.32834 -15.994946 -1.9513355 1.3768102 13.688876 -0.26738176 -10.653264 -1.0822021 13.571759 -0.6311378 6.410403 6.9573283 12.897104 8.972739 -14.207236 -1.4739375 -8.724625 2.0686202 0.7934651 -1.9774733 12.005594 26.23698 -21.75789 -4.005406 -21.221544 -7.7229996 14.3720455 2.6809525 -11.207256 7.011914 19.415766 19.656784 30.94278 -3.859219 -18.315508 0.6784034 20.64609 -39.256367 35.245964 26.690504 -7.2535243 29.512264 19.526228 -7.723161 -20.296806 19.522299 30.020647 -2.150688 11.606374 -1.377364 33.263195 19.348204 -1.6138908 -6.024271 7.315509 19.059175 31.735704 -33.577312 -7.098483 33.522266 -27.64236 0.034576654 12.3494835 -0.60439515 -29.599503 3.0389845 -6.828602 5.28283 14.668073 25.777334 32.528496 -13.560463 -20.720314 8.508057 -19.763454 -14.005867 17.935041 -10.155729 25.76012 20.389603 -20.209566 3.0322497 6.249477 17.574818 9.732845 -3.4402769 1.603353 -4.604924 31.0056 10.491967 -3.251209 -7.975297 1.3995278 2.3370225 -9.79715 -4.048812 16.679049 1.4832838 -6.3273344 -4.82448 6.3591537 4.6119223 14.463422 20.25417 3.514796 -4.2227273 -3.9144857 10.143147 8.761185 -1.6261828 2.3196137 1.4266539 -7.4679036 -8.298648 12.354769 15.672366 5.617751 -0.5346437 3.5271854 -8.3896265 15.796178 9.280053 -1.7649558 5.820786 7.1860557 -4.3004622 2.806457 6.6864705 -1.0587182 0.45892823 16.439314 -3.7139757 -5.43722 0.77530557 -14.099497 9.311217 -28.260412 -5.196343 -10.793589 -3.2542017 -2.1673224 2.2749734 3.036174 14.390722 -4.9741893 -11.067754 4.125811 1.4710215 25.459179 -8.470094 -8.764469 -10.554021 4.7126465 -1.5237885 0.21413073 -9.365402 11.086864 4.478735 0.59551346 -5.0723553 -6.460756 11.06236 20.523552 9.050293 5.2800198 1.5029541 1.6009712 2.885363 13.260563 -20.291681 -12.276186 -9.428983 3.1836424 -10.997135 -7.219616 -6.723218 8.025426 -2.0049994 12.45719 1.2518867 16.68143 -7.8575263 -4.5044208 4.0384765 13.246276 1.1264067 18.152626 15.816276 -0.15489495 -9.741354 7.9491525 -0.6512132 -3.3534732 -0.07979385 -12.488694 3.2407932 18.378744 -0.27770412 0.785715 -12.288527 12.641391 2.7047975 18.512762 2.2926211 17.041058 -6.9172044 8.019235 -14.97869 -1.4744163 10.463023 5.134317 7.811222	(2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA.
6475745	0.50239325 4.415339 0.0129801035 -8.017408 -3.139784 -8.190908 -1.3227483 1.4221361 -4.5652666 0.8578844 8.441187 -7.5232053 3.226223 -1.8490927 -0.84484446 -3.9215634 0.3144577 -1.6873915 -9.504691 5.8396635 -5.981015 -5.9376173 -1.3453603 -7.1634555 -5.273973 0.6217941 5.269723 5.5655227 -3.563603 -6.356614 0.77809167 -3.3674114 -0.4568026 7.2933025 5.618828 5.497879 -0.58573353 4.3527956 1.4169139 7.386733 -1.5096087 1.1225874 -3.271754 -3.0979269 -5.324374 -0.81285834 0.16004357 0.44507867 -2.5352476 5.597021 6.8283243 2.513895 -1.2464819 3.6923113 3.6256762 0.7128105 3.3867617 2.1585422 -0.14060766 -3.3295143 -1.336009 -2.9862316 4.8144684 5.819327 -5.2857375 3.6166859 5.4984827 3.5692062 2.0462797 -0.27366012 1.8236476 6.2395687 -8.296194 -0.6135082 -4.3095202 -1.4843485 -7.6994076 2.5083568 2.114191 9.234639 -7.401821 -3.8856862 -3.2696147 6.800765 5.355265 -4.6748395 -4.089043 2.235305 6.667287 -0.63795465 -2.1715572 -0.16614026 -0.3583644 6.159711 -1.1276205 2.611724 1.7503315 -0.9655194 -4.0874066 1.4850857 4.2260528 -0.97322226 -3.4544578 -3.3355503 -0.34003595 -1.6597439 -3.0305371 -3.2013009 -1.649301 4.492823 -3.8187716 -5.3418226 -7.82454 -0.09820849 2.6962335 -1.2244947 1.0702142 6.182421 1.1301181 4.8320317 3.0140188 -1.8710327 -2.134567 -1.6364405 3.447793 -7.444322 9.367632 7.259173 -2.0945485 2.148275 7.2491946 -1.2307918 -7.1646757 6.030146 5.0088377 -1.327455 -2.2093482 -0.2016136 11.369206 1.7670782 -1.0259603 -1.8219838 -0.55086684 3.590397 7.534545 -11.547707 -3.5937912 4.959138 -3.3788724 -0.4846989 0.1414673 -0.45584458 -5.0543666 4.0413933 0.9151929 -0.41864586 3.9128969 3.6031342 5.882396 -4.87409 -7.2698894 0.73037267 -0.7164757 -5.3456035 2.763048 -5.1456604 9.344837 6.1414638 -4.729303 -0.37023723 -2.1845834 7.2823377 1.6090946 2.3592079 -0.9739634 -2.499613 9.362782 7.0117083 -7.685323 -9.048771 5.372909 -2.5771797 -5.6495953 3.031438 4.639305 2.1287553 -4.440188 1.4705232 1.6863459 4.033846 5.3030286 5.4085736 4.2449446 -5.027518 0.1283874 0.9718197 6.344068 1.3818449 2.7965162 -0.8966519 -3.8917325 -0.40068072 2.10529 4.3474007 -2.051978 -2.3660336 4.308869 1.7007186 4.3537583 2.2427619 1.0841391 0.1937671 1.1413127 -1.1878338 3.0978513 3.0433903 -4.8642764 -0.6375469 3.2682226 2.0446143 0.7295766 4.332442 -5.4543357 3.236166 -7.5153236 2.8496537 -2.117136 3.3189678 -5.209905 4.441948 1.100878 5.8632545 -6.3246303 -4.5540805 2.1744912 0.9586718 2.475329 -1.8582908 -2.657357 -1.4351871 1.4388591 2.6226718 0.8047484 -1.6748996 0.9656977 -2.0108068 -2.6246893 -1.1268306 -3.9455826 1.8380371 5.585049 2.7278295 -0.8021377 2.2225876 -3.2022152 0.08527295 5.06021 -2.1845865 2.4273736 -0.3346518 0.3209468 -5.4628897 -2.2607536 0.22816731 0.5141998 2.9047112 4.97496 3.5916004 4.4563103 -3.9800112 -1.9797033 -2.1000388 2.220429 4.1621566 4.05439 -1.6308999 -0.60635275 1.4963474 -0.5000531 -0.8492983 -7.728702 2.2560923 -1.3476882 3.5486996 5.295794 0.6097803 1.5615878 1.3127363 3.3892596 -1.4814134 8.290781 -1.9126925 4.194416 -4.5820293 -2.6307917 -6.8991957 -0.5269456 0.24820903 3.295338 3.8291438	Val-FMDP is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-valine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide, a dicarboxylic acid monoester and a methyl ester. It derives from a L-valine and a 3-aminoalanine.
124079385	4.181187 12.306205 6.193269 -13.945807 3.2881536 -16.92595 -6.0834804 8.634579 -6.4361124 8.478787 11.583369 -15.122489 -0.5152389 -1.3993938 0.44501072 -7.937934 1.2527549 7.3248734 -27.619333 3.7360966 -11.184206 -12.582329 -3.920364 -24.663517 -9.777233 14.997093 3.3006306 17.69171 -9.699703 -12.373156 3.3969371 -9.698545 -1.0431594 14.0962925 21.681816 11.58463 -9.777505 26.803633 -3.4881608 12.274198 -7.236172 -16.489592 -2.2004156 -2.6409006 -18.303492 1.1832359 -4.571609 8.728398 -2.5205026 19.941664 15.373429 6.962651 15.408696 9.34032 14.079044 -12.473415 0.8768296 3.2972379 0.56083447 -7.84198 -1.2654747 -22.270777 2.8248394 24.118818 8.469545 0.77068794 1.2149935 -1.303736 5.2944126 -9.598644 1.0579758 -1.1701097 -11.758009 11.163864 -3.8386137 0.05685763 -9.206524 15.621679 2.226338 3.8765075 -15.662954 -5.087982 0.39938885 15.305771 5.483859 -1.8439423 8.698128 5.407125 24.776821 -13.246096 4.809614 9.833973 11.000089 -2.4710705 0.82197654 -3.4150257 4.8296843 2.430282 8.289317 12.077416 13.195605 7.9412637 -14.380302 -1.6529131 -9.94985 10.994603 1.6449101 4.8789024 7.9163656 16.874006 -12.3715515 10.650691 -13.721863 -5.586097 7.8160295 -5.392618 -8.395897 10.580165 15.587482 20.873032 25.90056 7.741644 -13.854613 -1.2006925 11.632846 -36.143673 19.23584 23.99089 -5.535464 15.876194 20.069548 -10.669032 -10.955613 12.79278 21.452902 -4.8794265 9.591046 2.3161118 29.296392 4.9601555 -14.245617 2.418276 4.8222723 10.744847 28.06032 -30.404028 -12.384061 25.29914 -21.274027 1.9589394 8.475755 0.09665848 -16.588724 7.7435308 -9.421038 8.329024 15.303005 22.201908 34.28192 -4.4080772 -25.41056 6.271962 -11.905607 -14.002208 17.503 2.05095 21.008577 19.11544 -11.435914 13.031129 9.205603 21.074352 0.18925792 -0.09655522 -6.001479 0.06315006 29.80393 13.996764 -23.006128 -23.413038 -2.8182204 4.4039345 -13.133445 3.0529134 14.21029 7.1848965 -2.0528448 -4.0367675 10.866174 15.621667 6.955094 25.007793 -4.1467123 -0.086838946 0.8934709 7.2209578 3.5227582 12.309319 11.215859 3.5022357 -8.885831 -1.1700965 8.239132 9.991822 5.8517795 -14.107304 -0.58535033 -0.83163595 1.4151427 2.7396176 -6.25774 -1.4946234 6.8283463 -18.87036 -1.1954174 1.5972774 -11.24591 -4.1760015 17.127811 -10.235716 -7.050284 11.61321 -8.761175 12.071979 -33.182648 1.0602553 -14.557413 0.6291682 -9.425651 15.599856 1.0497607 3.559466 -7.356235 -7.3657956 1.4545845 -0.4696085 23.965115 -0.14834662 -14.911547 -3.1220298 -4.0539904 -7.2581487 5.8172636 -6.1334424 10.29686 9.297289 2.6728408 -7.9237943 -8.444426 15.967925 12.77337 0.2702635 -3.8377898 7.470637 7.131258 -3.8824172 13.05234 -17.927189 -16.130749 -6.616526 1.3640742 -12.525708 -1.7836131 -7.839328 10.54255 -1.6227565 7.188188 -8.531202 18.388536 -7.0999527 -9.339463 -6.604128 0.79492235 4.1714973 7.2742634 27.93275 -6.807941 -7.7143183 16.909874 -5.080497 -9.159309 -0.24154678 -4.5797153 -2.241561 21.134796 5.914628 -0.768706 -4.030304 17.613134 13.677555 15.7209425 2.4073079 18.364407 -1.9919631 8.572364 -16.110924 8.290627 -0.9977269 9.991858 9.114735	Beta-D-glucosyl-(1<->1')-N-henicosanoyl-(4E,14Z)-sphingadienine is a beta-D-glucosylceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a sphinga-4E,14Z-dienine and a henicosanoic acid.
83933	-3.083183 7.293273 -3.649859 -1.9030399 -7.683758 -13.93869 2.07799 -1.3748201 9.978005 11.398488 6.9211864 -5.875533 -11.921941 18.561083 8.218009 -0.22630955 17.173632 -8.067537 -33.91873 11.682814 -7.922987 -27.213297 -14.118765 2.3854308 -12.138352 5.0021214 -1.9839984 14.896243 4.9056196 -16.264322 8.301078 -4.049764 -4.493054 15.221266 27.444191 -2.745221 -8.805506 16.432287 -9.157879 -5.280653 -13.827619 11.601756 6.3685155 -10.572651 -2.141518 -5.939217 -1.5210388 3.0060287 2.8685563 21.3819 10.576405 -12.68497 14.898924 -1.7354348 14.314949 10.966086 -9.627152 13.479874 -9.139618 0.26026452 6.98118 -5.3303475 -1.8186687 25.142832 -9.451913 -4.6632442 9.630117 11.349796 1.8820117 -10.322202 -10.590569 1.361734 -21.31298 4.1971974 5.9165225 -6.812862 -15.520024 17.784554 5.3281817 10.668851 -12.96995 -0.44801968 -1.0733701 11.635552 6.359525 -7.805708 11.133487 -7.546926 16.665756 -8.876614 -0.3764391 5.29111 -4.9937997 0.31828332 -8.492837 5.6854963 4.078639 8.782549 7.047679 -8.349889 10.48958 -15.246605 -14.545193 3.8593159 16.04852 10.667086 -3.128735 -11.300238 -8.165724 10.846829 -15.045863 6.655488 1.8580925 -8.394995 20.97065 -12.1482 0.82317984 5.3710485 11.019715 10.546491 6.834165 7.9170313 -9.8954315 -0.7171487 14.555459 -29.746582 23.813883 6.273333 -13.414415 15.37962 4.9048977 2.4168303 -24.397139 19.576397 28.95026 7.95073 10.330323 0.16480781 18.09317 20.955334 -9.150836 -2.160406 -6.328148 1.1537136 12.956553 -6.0108185 -10.925965 16.405115 -17.973898 -2.1989117 1.7353702 3.4900138 -21.233612 7.411764 -1.1672387 -3.533863 20.781769 6.7773123 17.618551 -14.829981 -17.534885 3.1107888 -12.319967 0.1177909 -0.3031723 -1.0273 33.10346 16.94896 -21.286842 -4.898127 11.375122 20.86098 5.6112304 3.905835 -9.931521 -6.3242292 7.318613 15.551952 -4.052963 2.1924467 -15.561737 2.501285 -16.8468 0.4150308 2.3556736 -10.1641245 -6.331321 2.787892 3.3995452 -2.0551727 7.3518786 9.080923 3.4189582 4.9602556 11.42367 -0.6033892 8.459088 -1.975454 1.941506 10.244659 6.57667 -0.90265733 6.846495 19.672626 7.6617723 2.7006674 2.4587927 1.0407077 1.1240046 8.959079 3.6878755 -3.5246036 -3.987767 -12.124729 -0.45072186 8.677359 5.392689 3.8793752 -1.8348159 -1.7640953 -1.8332921 -10.371178 -0.90488434 7.570625 -6.521295 -13.989415 -11.845968 2.8342824 4.6480994 4.091771 4.2787714 1.9919064 4.542506 0.01519702 -4.5049505 1.9931971 6.6251945 -3.6371677 -15.269185 -14.761892 -6.8230977 -0.25093812 -6.611079 1.6579037 2.0116813 -1.1788934 1.2980254 -1.3229548 -3.6890717 -13.599789 9.429132 0.179011 -8.355966 14.198534 6.445952 10.585153 5.9656425 -14.157252 -1.9361336 6.8190675 -14.785002 -0.8400647 -8.070281 -4.3633823 -3.9035754 -1.9268944 7.36118 0.12049717 13.582409 0.4319246 3.6102881 -10.572073 -1.0815543 4.397195 13.695812 3.3602486 -2.548674 -0.36786112 3.3913522 -1.1636548 -14.718997 -7.9325004 -0.55363005 11.897523 4.5870442 -13.189601 -12.006897 -5.4979124 19.31621 8.977511 0.85946655 -14.179312 26.753345 -0.45713535 -5.6425986 -24.873196 1.3975184 -6.131689 5.589915 10.453025	Erythromycin C is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It derives from an erythronolide A. It is a conjugate base of an erythromycin C(1+).
70698357	10.635748 24.80819 7.9079337 -11.57898 4.814818 -27.241135 -8.796701 15.944943 -2.8000813 19.190205 27.201519 -17.327059 2.1990716 8.12152 7.3436055 -13.205283 9.5816765 4.3907948 -38.265633 13.560662 -20.63196 -19.1627 -17.30993 -22.231913 -20.38902 11.927105 6.0089507 25.431152 -11.306571 -19.580124 -1.5420718 -7.7228103 -1.1089863 17.62585 28.724798 13.905204 4.0892396 25.809023 -0.09487164 10.179774 -11.735173 -8.005173 -5.249096 -8.98726 -23.051407 4.0732436 8.290726 0.5259209 -7.0640655 10.318132 29.080725 3.5129535 19.357023 14.868724 20.378052 -9.630153 1.1589906 -1.3965234 -8.656515 -14.5423765 6.1937604 -18.482294 7.2885857 21.173264 -0.6454101 0.08926458 9.580101 1.8400884 9.402137 -6.6856947 4.6423345 5.676482 -21.72962 7.856992 -2.4704783 5.012334 -21.32591 13.239031 9.885845 7.7269454 -10.795149 -10.4058895 0.545484 15.901858 4.940457 -2.8168566 10.291029 7.801782 22.94156 -15.356805 -2.3283365 2.0904307 13.337283 1.008309 -10.47137 -0.34288862 14.446815 -1.1477475 6.3504653 6.4067087 12.746166 8.803461 -14.600474 -2.3159506 -9.750692 0.91578144 0.068165004 -2.4799862 12.00406 27.185215 -21.668222 -4.060584 -21.304468 -6.1987243 14.40126 3.061499 -9.110009 6.355039 18.401695 19.423601 30.396593 -3.684198 -20.520813 -0.34680876 19.732397 -38.223923 35.71112 26.434095 -6.17337 29.303259 20.257809 -7.0378814 -20.62006 20.385403 30.558964 -1.3568182 11.102149 -0.7696365 34.605762 19.057037 -2.060523 -6.2931747 6.388017 20.054674 32.45687 -33.54695 -6.782109 33.27872 -27.24715 1.3181721 13.534696 0.040397182 -29.751646 2.4901502 -7.467965 6.0912533 16.854958 26.010157 32.980267 -13.525527 -21.767853 7.9191003 -20.51217 -14.604227 17.04373 -11.056976 26.692816 19.941921 -21.096775 3.4988377 6.6367283 17.290974 11.005046 -3.680137 1.8611802 -4.742398 32.123356 11.794982 -3.890768 -9.292587 2.5180016 2.0688255 -10.5675335 -3.6874983 17.35289 1.8847075 -7.0881968 -4.1328917 6.466324 5.1319304 15.647872 20.740105 3.496599 -4.246765 -5.683521 8.919822 8.249202 -0.034372237 1.6693119 0.38446313 -9.851756 -9.318487 12.762461 16.437857 5.8032794 -0.61295086 3.5289295 -6.987577 15.365874 10.825879 -1.0538415 4.92158 6.7603784 -4.3557053 2.7361245 7.5817714 -2.7296083 0.059686184 17.155893 -3.502249 -5.358189 1.3725471 -14.377999 9.728068 -28.904238 -5.516821 -10.405483 -1.8682762 -3.3480623 1.7267156 3.3652964 14.134831 -6.5260506 -11.690785 4.4531674 2.2887423 26.277618 -7.732654 -8.895915 -9.725933 5.832757 -0.977058 -0.40237445 -8.903061 11.7209 2.5803838 1.2101681 -5.0828667 -6.6068177 9.563197 21.40491 9.552103 4.5484676 0.77193123 1.0326992 3.3747349 13.1037655 -20.020195 -12.070359 -9.874112 3.3563986 -12.555853 -6.010918 -6.873197 8.687311 -2.2925234 10.958737 0.7273493 16.507631 -8.620595 -4.7545686 4.949063 14.722681 2.114571 19.385878 15.124766 -1.2750058 -11.163799 6.7091928 -0.3820771 -3.3177814 -0.7159988 -11.508434 2.3255847 18.549652 -1.2520084 1.4523895 -12.280187 13.040556 0.92198414 20.30127 2.0860233 17.620525 -7.130449 8.141957 -16.709686 -0.49448898 10.066144 6.098676 9.116527	(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl-CoA. It is a conjugate base of an (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA.
3082234	-2.3084059 6.6066184 2.7835846 -0.020767447 -0.4610111 -14.782617 0.72484356 -0.005822189 9.809927 2.978264 -1.2606436 -4.113808 -7.2706146 7.711372 3.850027 -1.8617053 4.8933067 -5.287552 -19.32606 8.309512 -4.2164955 -11.826781 -7.6911426 -3.6119726 -7.274626 1.6826001 1.243374 4.822009 1.2079861 -4.242875 1.5790288 -1.4319394 3.6727338 7.296322 13.457276 0.6425225 -3.7829828 6.341627 0.7412035 -0.47377348 -8.614758 2.819844 -0.6911453 0.5647397 -2.1673474 0.21028268 0.1712749 5.1124544 -0.8527138 15.418294 5.401434 -2.5350902 7.5318003 0.49386725 10.369215 0.69456947 -4.0477543 5.6543193 -2.737353 -1.1380754 2.5681999 -5.4582853 -0.5703496 3.7425897 -3.9918 -0.68436146 2.9018872 5.033206 -1.1192335 -6.491343 0.3550681 4.602989 -6.3357134 3.226068 0.910909 -5.3537307 -11.72877 9.262893 -0.7498644 1.840314 -5.100228 -5.4675703 -2.6840897 0.9689994 3.1877072 -0.9755858 7.8836675 1.5079126 5.927768 -3.811296 -0.21374197 -0.46751815 -0.06536345 1.4142122 -1.3415853 -3.8553846 6.524378 3.7846572 -0.7675105 -3.1453729 6.6633034 -0.9250429 -11.0466175 -0.3792799 8.277699 3.0247025 0.04548922 2.103984 1.1569672 2.7777793 -5.622734 3.6830091 4.1312637 -2.8330996 11.86466 -7.3390284 -3.2362425 2.1466722 8.136397 6.2761583 7.6739545 1.5090095 -10.604849 -3.5550416 4.738961 -14.340831 12.092766 6.1306353 -9.303037 5.9885535 0.37622976 3.610344 -8.938531 11.062297 17.681244 4.750659 5.9718795 -1.9145453 11.01859 11.525446 -6.3343244 0.16102903 2.3617463 3.30009 16.840816 -5.005036 -6.744585 11.772908 -10.115978 1.8173208 8.239366 2.522678 -9.636019 2.57381 -0.89121705 4.475873 14.361935 6.6483445 13.525971 -4.1229215 -12.4622965 1.7744472 -6.431383 -0.8347139 4.1377897 -2.248825 22.068966 5.064339 -7.958182 -1.1829704 5.2482915 8.343224 6.721745 -3.0589767 -2.8380206 -0.1125391 9.105373 8.473464 -0.7001154 0.77634233 -8.228249 1.0507221 -8.616185 -0.29786083 0.6611249 -4.089788 3.0026417 -5.894504 2.555074 -1.5263178 4.6157546 4.4649034 1.9716747 5.355762 0.21124288 6.370852 1.91914 -0.32407877 0.84844416 1.7808986 0.40491915 -2.4356053 4.2264185 10.337752 3.9416661 0.033950426 -2.1556845 -0.41875872 0.5568724 6.312989 2.5611093 -0.81001294 -5.4373074 -3.6932778 -3.9954114 5.6090164 -1.7217736 1.2693449 3.9773653 -5.32453 -2.1241019 -3.2457066 -0.46464443 7.7981987 -2.5877347 -8.02103 -7.1966095 1.1288165 3.5396078 1.3390291 0.51317793 2.047305 3.8962233 2.2376246 -3.105866 -0.18262702 8.6480055 -0.53029335 -9.433723 -4.768118 -4.0411825 -2.8695505 -2.3547027 -1.1098089 6.9951434 2.062025 1.0316725 -4.4309015 -1.4367223 -2.1415298 3.6945417 2.9186842 -6.031786 4.703744 5.200046 6.432968 0.987809 -11.102343 -5.171991 3.1664152 -6.400143 -4.709042 1.3474166 -0.08966787 0.40364403 -3.9214084 6.223164 2.908948 6.206311 -0.76427156 1.9341902 0.4302004 -0.13269052 1.3530686 11.5268955 11.583124 0.02491927 -4.3332434 5.296106 4.8209925 -0.2690184 -3.3098898 1.123298 1.021556 7.718872 -7.6437993 -5.574824 -3.5328302 10.338152 4.162635 1.6510448 -4.479765 13.71648 -1.0174485 3.165756 -11.068242 0.33597428 -3.181333 5.782381 3.5666924	3-keto-alpha,alpha-trehalose is a keto-disaccharide consisting of alpha,alpha-trehalose with the keto group at the 3-position. It is a keto-disaccharide and a glycosyl glycoside.
70678913	-7.7157516 16.268536 8.37331 -1.692909 1.1971347 -46.88523 5.9610653 -2.1647112 28.63807 10.393173 -1.418015 -11.108863 -24.160425 17.123802 13.027768 -5.8029666 13.731956 -21.395052 -57.576275 26.79858 -14.469335 -36.933594 -26.25693 -10.765822 -21.481037 5.581215 5.3081217 14.991662 4.4186845 -14.601089 6.3490787 -4.481074 6.411354 20.976982 41.31408 -0.47928286 -12.539693 24.468834 4.7122464 0.07785521 -26.07167 9.922784 -5.2115746 1.7829143 -6.8120584 -1.197604 -2.8177261 16.477753 -1.640803 50.679398 16.977701 -7.8286624 24.619862 2.5713837 37.581276 1.2016258 -10.131911 24.233978 -9.410109 -4.333694 10.424017 -17.065914 2.3432124 13.427265 -15.070118 0.05281034 10.957727 10.654676 -1.4694934 -18.538185 1.1221169 10.477869 -26.502594 10.832007 -0.02146507 -16.575085 -41.989323 26.692188 -1.1149004 6.75422 -24.51721 -16.411802 -12.8623705 7.663513 13.777881 -6.1368523 20.88049 5.071113 18.819304 -8.211524 -4.071778 -0.2282374 -1.3988793 8.392876 -5.2380347 -11.325662 19.894188 7.267904 1.9591832 -9.56221 23.789478 -3.5465696 -32.293922 -0.9244135 22.993011 10.497168 -3.7172675 2.114171 3.0292666 12.274454 -18.512053 15.400293 9.1409645 -4.47754 34.73541 -23.281591 -9.250579 13.153188 24.535107 18.733332 21.859018 8.642435 -25.939842 -8.974447 16.144236 -47.368423 40.052567 18.584263 -30.774878 19.145088 -0.3984781 9.646445 -30.890528 40.710407 50.46242 10.926078 11.669645 -8.894338 36.739285 33.50863 -19.93571 -1.0557901 7.980996 9.944142 51.253902 -17.160187 -18.474464 38.63663 -30.941477 4.687418 20.219492 10.382385 -22.683327 10.18553 -0.27103814 12.408948 43.971024 23.104189 46.78082 -11.372079 -43.940372 3.223771 -20.546661 -0.61024445 13.719933 -5.8600245 66.16523 19.273785 -27.233557 -0.9170221 19.806465 27.952814 18.451645 -4.126838 -8.099748 0.8404238 29.627047 30.294039 -7.5971856 -5.2227077 -26.308167 5.391808 -23.558851 0.43814147 1.669802 -9.756582 5.901568 -18.42891 8.655388 -2.096964 15.320368 12.87241 6.507913 16.283436 3.1797438 16.0104 4.2533946 1.951225 5.4733605 5.853187 2.582832 -3.4588811 13.261548 33.09768 12.4181385 -1.7214568 -5.8205996 2.2073298 -1.1251612 18.759542 4.713552 -6.969477 -18.202007 -9.826837 -12.769462 20.197756 -4.01529 0.86190695 10.181763 -14.001686 -5.4360642 -2.281651 -1.101374 22.369732 -9.956411 -23.026628 -23.19952 7.72897 11.143447 11.815655 0.017138988 6.2683263 6.6183596 3.3230224 -6.0726056 3.3662584 25.13353 -2.4510248 -33.532578 -15.256439 -7.8864202 -2.4942446 -1.7606192 -6.026267 20.034552 6.2210107 4.781565 -16.99028 -6.185481 -6.7772107 8.665472 7.8543315 -15.748149 15.02631 15.276656 20.119694 0.5248742 -34.547886 -14.6293125 10.452638 -18.011866 -14.152696 5.1233873 -3.5236824 4.738557 -8.901941 16.36179 13.5447855 24.737436 -4.84792 2.8150394 -0.48714575 3.0865262 2.3010726 35.860527 31.911692 -4.5385957 -15.79802 17.280634 15.870015 -0.2219876 -7.0625515 6.1861553 2.2502933 22.9131 -21.223192 -14.598885 -10.109035 29.475035 8.186376 11.3018055 -14.883673 41.09505 -4.787693 9.482937 -35.935673 -6.3912807 -9.6853075 19.147343 8.590623	Beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino hexasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue linked to each N-acetyl-beta-D-glucosamine residue, (1->3)-linked to the reducing-end GlcNAc and (1->4)linked to the GlcNAc at the non-reducing end. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
68760	-3.8327863 3.4653919 -1.7265549 -2.1038296 1.5218481 -5.249407 -8.028488 1.877523 -0.40746465 2.7522001 5.5481954 -9.351127 0.78168166 12.448806 5.4579678 -1.2792306 2.7977512 -0.14691912 -13.487599 3.673099 -3.8055139 -1.0931995 -1.021099 -5.1729345 -2.844499 -0.16271944 -3.8651237 8.219781 -0.96543705 -1.8444879 3.1126997 0.26434147 4.693813 4.910056 3.0123768 3.1492248 -0.83335686 2.6350627 3.0762084 -4.58193 -0.9610361 0.96016264 -3.1904268 -6.097031 -1.054479 -5.1119924 5.7747817 -3.6802826 2.8464541 4.150578 4.262432 -3.290729 3.8056223 5.243855 -0.43511578 -0.1804888 -1.9370276 -4.507823 -4.7472663 -4.660227 -4.298321 -0.63723546 -0.9780183 2.794334 -0.44321203 -2.4896765 0.20107768 0.07958972 -0.83602506 5.722864 1.1481493 -0.22741818 -4.0134754 -0.023250729 -2.560999 0.5281042 -4.903265 8.119777 8.207677 6.432634 -0.09132676 -3.7450213 0.31070316 1.5788946 0.33481693 0.05604992 0.26310363 -2.060679 8.802733 -3.9350672 -3.399005 -4.391643 1.105832 -2.6954298 1.4410733 1.8093033 1.5280733 -0.43814528 -0.76593477 0.013280645 0.8360482 -4.67665 -6.1815124 -2.5259163 2.388303 2.1142986 4.070909 -4.2261734 2.594236 2.2853775 -4.989497 -1.844062 -5.406249 -3.319224 8.388269 -2.2760277 3.4802115 1.0927372 4.950215 4.8977466 5.302802 -1.8792555 -7.6642113 0.33958074 7.1427283 -7.0057063 9.190227 3.66908 -3.4348888 3.9467652 4.363548 -0.11366927 -8.660604 3.4280212 10.267902 3.7556348 -0.07120597 -1.9765313 6.100159 6.948302 -3.331236 -2.52337 -1.5181323 4.517771 7.2171564 -6.1146417 -2.713237 3.9388766 -9.264278 1.7772976 7.439414 -1.9392891 -13.577999 0.94621193 -2.9582305 2.639094 6.942994 1.4708424 2.2324812 -6.135291 -2.2303007 -1.5220821 -5.2877645 -3.1203668 7.157324 -5.6088977 8.599118 5.058528 0.19846672 -1.7974021 1.0393525 -0.83089113 7.6694646 -4.1988244 5.2352395 -2.8647332 2.8451834 0.46786287 -1.698692 0.33131027 3.1418712 -1.5126749 -0.56683564 -5.5656967 7.933173 -2.0478568 -4.5208764 2.9449844 1.549918 0.5996909 6.584104 -2.274809 -0.25841904 -0.9310665 -4.895539 -0.37244958 -1.6147683 -4.8851514 0.67432487 -2.4023776 3.8102136 -5.422402 4.567504 2.582961 0.62512577 1.2283615 -1.9121578 -2.5716121 6.0761294 3.3486571 -4.055342 8.029517 2.816153 4.1769853 4.2626057 2.9044566 0.5296253 7.3424067 -0.70498013 -1.3586358 3.9664972 -13.167833 -5.577255 1.4871237 -7.3126664 -2.4714024 6.9931803 -7.1235495 1.3473157 -5.672946 0.28726617 8.17897 0.034324676 -2.8768153 -0.3474709 2.920726 0.9324486 -0.17587772 3.1733093 0.8686411 2.212707 -6.6320605 -2.3579257 0.1906824 1.1019938 -0.7323201 4.2796817 -0.37057367 -0.8217871 1.3821063 0.8606892 3.1526275 6.7478456 0.86616796 -2.8219967 1.7104023 1.5223985 -8.595987 1.6354703 -6.056902 -1.7903026 -4.0102496 -4.4159317 4.769742 -4.5799136 0.08442944 -2.7717988 2.9543135 -0.42248067 4.5681915 1.4714466 -1.403445 2.652118 6.901828 11.163099 -5.0891256 5.182767 2.804486 0.7028233 -0.8520075 -5.686522 -6.761979 -6.2453012 4.362929 5.284468 -5.251198 4.2763386 -0.95546156 2.88927 -4.333271 2.2179637 0.873986 6.4084334 -4.7895136 2.1784444 -4.3768654 0.5203775 1.9919475 -0.7437715 2.62304	Brodimoprim is an aminopyrimidine that is 2,4-diaminopyrimidine in which the hydrogen at position 5 has been replaced by a 4-bromo-3,5-dimethoxybenzyl group. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antiinfective agent and an antibacterial drug. It is an aminopyrimidine, a member of bromobenzenes and a member of methoxybenzenes.
70697917	0.10789113 4.044955 -1.0334278 -2.8797216 -2.0196455 -4.742751 -6.7052627 3.915576 -1.6594962 3.3962116 9.022956 -7.4638715 -0.76092327 11.398521 4.4077573 -2.8789694 7.9207907 0.7164943 -16.079336 4.1037974 -6.331013 -6.080288 -0.090415925 -7.426203 -3.7918181 -0.7550111 -0.53414416 13.2782 -4.6947746 -4.696637 0.6582348 -1.8252449 3.526338 7.1261506 4.2882075 6.26156 1.6473159 5.960337 -1.7447597 -0.72346056 -0.6175759 1.8521882 -1.0542023 -8.7257595 0.5960425 -3.847966 7.7779045 -4.356969 2.6371944 6.754238 7.0760336 0.3725093 6.7812204 4.805873 1.2678089 1.6798937 -2.8475842 -5.2594185 -4.4927998 -4.016205 -0.14408833 -5.8149924 -0.0860655 8.048466 1.6124663 -1.1719717 3.726531 -0.9387919 3.6844933 3.784635 -0.019407764 -0.8240471 -3.2160127 4.1380405 -2.676161 -0.7047342 -6.2662053 11.835687 6.7152886 7.1560717 -2.6581774 -3.5674868 2.6473536 1.3509346 0.77491593 -1.5778886 1.4330487 0.40651843 13.515707 -3.1954224 -3.0077252 -5.243022 2.2976189 -0.17302887 2.4236374 3.6801398 2.7293532 1.5897706 1.3359478 1.6689703 -0.06830535 -3.9462414 -4.505126 -3.7481449 0.7434456 3.3252625 0.6725609 -3.2208297 4.0807066 3.73158 -5.977026 -2.9701807 -9.195267 -1.3374003 5.736301 -2.777097 -1.6059088 -0.055925064 4.4924564 7.2282767 6.3864274 0.7473891 -5.6646047 -2.0067303 6.709963 -11.763716 7.8592687 8.024836 -3.3174627 7.0344462 6.892823 -1.0118642 -8.596435 6.077376 10.228269 3.3130271 -2.3389077 -1.0884049 5.0516486 6.800998 -6.5785937 -3.045241 -2.3293703 7.2004256 12.915994 -11.687331 -1.1233201 5.077282 -8.556305 0.32537392 6.1374993 -2.1030116 -13.410483 4.60193 -2.9508195 2.4857543 5.1915426 5.0254784 6.2080956 -7.2383704 -5.361599 1.4426758 -4.6003585 -7.5452113 8.306396 -1.7069837 11.379817 8.862954 -6.232651 -1.7514293 4.2647953 7.006769 4.693539 -2.4211304 0.67448455 -3.2459092 8.896589 3.9809384 -6.0366707 -2.0779502 5.162951 -1.4098787 -6.465639 -1.1715797 3.5883176 0.3866414 -4.885269 4.7302213 2.035458 2.0925708 3.7005842 0.65969354 -0.05370161 -0.5989833 -0.8044912 -0.80451304 2.3864381 -1.5187916 -1.686043 -0.5496542 -1.7341465 -5.3044295 2.2370756 4.3884172 -0.8717412 0.16964722 -2.6558933 -1.834346 4.267895 1.5269966 -2.4779587 3.3070745 0.95109624 -1.6621336 2.7571585 4.0409417 -2.511357 5.460865 0.9288147 -1.3216311 2.1851406 -7.0205307 -5.693793 -2.1250646 -11.631944 -1.990775 6.2948303 -1.0838487 1.5547096 -2.0131192 4.693553 9.300977 2.3297412 -3.166203 -1.9276967 -0.9686155 2.053933 1.177389 -2.0155618 -4.1488037 2.8143396 -3.9407423 -1.4267142 -2.674187 4.2543974 1.3770462 4.060074 -0.43479112 -5.038865 3.189344 1.9349545 5.758618 7.3286986 -0.33346015 -5.2463775 -2.047351 3.0470529 -7.252328 0.064452946 -5.698407 0.75804687 -2.4657524 -4.1545267 2.8778217 -2.7411218 -0.039675243 -3.1676717 -1.0122608 2.87051 3.2923975 3.8110845 -5.4777184 0.30875355 6.1118507 13.707671 0.41378942 1.376571 2.5533204 3.8659816 -0.70026916 -11.0771 -5.947389 -9.364866 6.9904356 8.199672 -3.2733438 2.1844866 -1.2487321 9.046515 3.4021182 4.698446 2.5317032 13.083658 -5.810501 2.8757384 -7.7504168 -0.8706998 2.60973 1.5609998 5.679901	5-methoxy-8-(2'-hydroxy-3'-buthoxy-3'-methylbutyloxy)psoralen is a member of the class of psoralens that is psoralen substituted by a methoxy group at position 4 and a [(2R)-3-butoxy-2-hydroxy-3-methylbutyl]oxy group at position 9. Isolated from the roots of Angelica dahurica, it exhibits inhibitory activity against COX-2 and 5-lipooxygenase. It has a role as a metabolite, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and a cyclooxygenase 2 inhibitor. It is a member of psoralens, an aromatic ether and a secondary alcohol. It derives from a psoralen.
5280659	2.4988248 8.039429 -2.6442976 -8.710719 -3.404717 -7.2160673 -1.6096841 8.01752 -1.8082008 10.356384 10.209354 -6.6808705 6.611774 6.013483 4.8111753 -8.049737 6.424978 1.2052809 -18.085201 -3.1970427 -1.3414001 -8.694526 -8.324552 -10.555893 -7.700249 -1.456019 2.5818176 19.914053 -6.472185 -7.6041026 -2.607847 1.0942347 3.716313 3.4775038 14.068067 6.1940637 1.1254475 7.629583 -0.082525 -2.0971963 4.408925 -1.4466474 -2.0101283 -10.922983 -12.482484 4.4634314 2.12034 1.225519 -1.3253946 4.874911 11.796003 -5.4080997 10.617048 11.665933 9.639853 -4.7544503 -4.507415 -3.7845366 -4.5405593 -10.365093 6.602776 -8.312088 4.087349 16.311003 -5.7229414 5.037118 3.3034189 -4.7975516 11.545236 0.4865805 6.096774 6.931458 -17.254448 4.977933 -2.4238596 1.8792051 -11.014313 5.075606 4.8009324 -5.3567834 -7.1188936 -1.1387686 -4.1456714 4.095332 0.5500653 -0.14234248 5.12216 -2.2428744 9.895424 -3.853592 -2.5654821 3.1348357 12.275887 1.2387813 -2.234269 0.008861825 10.949032 -1.5347031 7.502558 -2.0405293 7.4564505 1.5033562 -10.845925 -5.8635645 -6.594141 3.934285 -0.43186486 -2.3587835 8.576655 8.700602 -7.1799994 1.415096 -13.107262 -1.7782921 -0.576461 -4.7509212 -5.9572015 3.0537946 7.600951 13.750404 12.297444 2.6252415 3.551855 5.7106647 2.9321613 -19.396576 13.67782 12.859028 -2.6350234 13.012282 7.801334 -0.7093602 -13.808893 9.502661 15.044916 -3.0554862 3.1043236 4.6001244 24.239695 12.571254 -7.5915465 0.022174321 -2.8805747 9.769519 10.78072 -28.907162 -3.3939023 8.869096 -19.018904 4.1116366 -3.0105033 0.2988292 -21.637201 7.310195 4.2259636 0.17999487 10.541128 17.891748 21.119564 -8.804224 -17.406942 4.8519425 -8.143632 -10.134697 3.9209914 -2.9195707 6.8481407 11.62844 -10.623645 1.9113854 7.5023255 14.957843 1.0156671 3.0651798 -8.249317 -5.2544904 18.225372 11.195694 -3.999795 -5.8108926 -1.4476473 0.01881145 -10.039402 -1.4223878 11.787134 3.9703944 -3.350162 -0.8843211 0.44712052 0.8247037 2.177427 17.379293 7.1820254 -5.7987328 0.868646 4.09971 10.249064 -0.32872713 -0.5620146 5.0266614 -4.433958 -0.76114655 8.81073 8.444649 0.94322634 -1.0218043 2.4251757 -4.248743 5.160799 4.370243 -6.3279104 4.2674227 -0.50909096 -10.218272 4.293813 -1.8746299 2.9330869 1.021912 13.487188 -1.8497531 -3.0571833 9.335697 -8.2955065 7.0983768 -14.513262 4.383996 -5.9949703 3.9876852 -0.8278283 2.5996363 1.5672302 5.040865 -6.0173116 -6.429429 2.4151514 0.5680599 6.6559596 -8.152957 -7.0382266 -10.706331 -1.0868587 5.519649 0.6636955 -5.709191 0.61303174 3.4989798 -1.8325322 -1.2687628 -2.811965 8.802947 4.0947924 -0.5643911 1.439891 1.6984884 2.4472709 -2.1267831 4.937077 -10.388261 -4.216518 -2.1069295 -3.201005 -12.669509 -5.3929586 -0.79399616 2.6493273 6.5961275 6.2170687 3.2299547 5.1043644 -4.6394134 -5.5428886 -1.1606869 7.082626 -0.23236397 3.7167525 11.076309 -2.2567325 -3.3496559 4.970141 0.98151153 -9.631579 8.797631 -10.45941 -2.720501 7.8016047 -5.0774565 -0.15085253 -3.0762756 12.460219 7.489517 10.20067 1.1046296 6.9778438 1.6270196 -0.30485764 -8.020291 -0.4288196 6.8885927 5.129308 4.6689177	Pentaprenyl diphosphate is a polyprenol diphosphate compound having five prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
3037582	-1.1606305 6.1750054 -0.19320588 -2.700705 -4.004238 -8.359832 -2.127213 1.5235075 -1.4286187 0.12386302 3.9841409 -6.2203727 -1.1694312 1.6145601 -0.52202886 0.62225753 -0.96151316 -1.0271754 -9.561468 4.218943 -5.422986 -6.0703263 -1.0845923 -4.8544145 -3.1918266 2.131576 1.8980252 2.8081903 -2.0829172 -5.405148 0.18920387 -3.2185292 -0.04240775 4.443195 3.2127295 4.868128 -1.455126 3.2338474 -1.9617016 5.152149 -4.1822367 0.80205286 -1.7756059 -1.3068813 -3.2397938 1.8216319 0.15499133 2.2878032 -2.8553662 4.234268 4.301598 2.155877 0.15442051 2.0610428 3.9310699 1.3512726 1.2380248 3.432632 -0.19822764 -1.5543327 -0.33724535 -5.094923 3.7336519 4.855993 -2.6621141 1.0550528 4.0440807 0.99783015 -1.6056141 1.1544874 2.726701 4.976 -3.35544 0.17121345 -3.1070504 -1.4562392 -3.7561548 0.3892539 0.6896623 4.1456747 -3.6221066 -3.8786738 0.05728282 2.4932027 1.8352425 -5.5570703 0.56647253 3.6834831 4.8738465 0.9434228 -0.5940196 -3.5497522 -0.39275545 2.997939 1.1346438 4.0203705 0.52392113 -0.13047455 -3.8423138 0.41053632 3.5474715 -0.25124422 -3.9469604 -4.6080074 0.7943193 -3.331337 -5.0190067 4.494236 -1.1425604 0.18853942 -0.93075275 -4.385994 -2.6438403 -0.25032884 1.4529802 -1.4322612 -1.5758276 3.461789 2.3471322 3.1599932 0.78318286 1.9839871 -5.0080743 -1.2808387 0.9466148 -1.6522902 4.6173553 7.052188 -3.2583451 -0.036579967 2.971323 3.211804 -4.7815404 2.052235 5.7736907 -1.3278458 -1.7135531 -0.9857593 8.461469 -0.5882741 -2.2982066 -0.38183075 -0.46562466 3.804386 6.9753985 -7.323456 -1.6910639 1.8347769 0.024938941 0.75211453 0.6166103 -0.6985099 -6.3254457 1.5327 2.7547436 2.291727 5.478208 2.998124 3.5971303 -1.123472 -4.2822003 0.733731 -0.50085986 -2.9090583 0.6759374 -1.263828 8.093753 0.16309503 -1.3857162 1.0397283 -1.0064738 4.41209 2.5953815 -1.2200058 -2.6762023 0.9889252 8.548672 6.4389505 -3.6404872 -6.3502784 -0.17990777 -2.4573429 -6.890592 2.2075615 2.3186414 1.0399616 -1.5729512 -0.74170405 3.654954 2.266686 3.5473921 4.4625835 2.953626 -2.4037166 0.81377554 1.9233438 2.8590379 1.4363 -0.4120016 -2.4726143 -2.0308073 2.4934423 1.9177672 1.7428542 2.2343314 -0.6767459 0.61850905 0.44440046 3.9042735 1.185502 4.81333 -0.88892424 -0.49857008 1.9553876 1.5925364 2.030198 -4.0344915 -0.3961221 4.5870357 -1.6354631 -1.8014333 1.6690578 -0.95071113 3.3014233 -5.786216 -0.42392445 -2.8913913 3.7076018 -3.7778392 4.031579 1.015511 3.5456715 -2.3200526 0.37583184 2.44691 -3.3576274 0.80521667 -0.41445982 -3.413607 -2.7248354 -0.9258528 0.24888927 0.9031512 -0.06659889 4.642746 -1.1504914 -2.3472939 -1.2985623 -2.378368 1.2626711 4.708772 2.3926144 -1.5662441 4.6053176 -1.048368 -0.5975586 2.5542166 -1.7109047 0.10342376 3.084859 1.7605969 -3.6148984 -0.77834934 -1.430269 -0.9325247 1.3167287 3.9703016 -0.32918698 4.0537014 -4.549485 1.9181039 -0.90880495 -2.4698598 1.9766004 6.2024264 4.4570856 -1.5330317 -3.1941273 -0.8615445 -0.34133703 -1.7329143 0.30890527 1.6073456 2.1026096 6.553527 -1.2580487 -1.6069055 1.1190451 3.8313074 2.221178 4.431266 -2.4503858 5.527221 -6.585827 -2.4750793 -5.381317 -2.680864 0.19427918 4.9744177 2.1292586	Galactaric acid is a hexaric acid resulting from formal oxidative ring cleavage of galactose. It has a role as a human metabolite. It is a conjugate acid of a galactarate(1-) and a galactaric acid anion.
135563647	-1.9234021 4.7729707 -1.9415184 -6.5294228 -1.8006206 -13.91201 -5.770146 5.1211348 -6.4640927 5.645028 9.570975 -11.170796 0.80897963 0.54420936 0.28150594 -2.5228312 -1.044874 1.1534071 -10.548757 6.070632 -12.196205 -7.874393 -5.9330487 -13.421536 -0.20349874 1.4100809 2.3388221 10.163567 -5.7454205 -9.123165 -2.6727145 -8.155639 3.7054787 6.411275 2.0716574 5.1338105 1.141655 4.2572384 -0.7998585 7.5897946 -6.8446674 0.8784101 2.2312174 -1.226868 -4.2969666 -2.244121 8.743834 -3.6367133 -5.84233 5.453269 14.231327 1.2194436 5.394698 4.1872106 2.2441947 -1.8172891 -2.8902519 -4.708197 -5.625201 0.63714015 0.124906376 -2.1500373 0.14529875 2.4961503 -3.5869207 5.1590242 3.8088036 -1.5634874 0.7123189 3.499277 2.466704 6.150382 -6.675344 0.25989324 -7.2668123 -3.648752 -10.098135 5.176498 6.0978518 10.064837 -3.498994 -9.725548 -1.2802539 2.2832081 0.76136655 -6.8241844 3.2330563 3.8937588 10.638832 0.5698366 -2.716551 -5.020086 -2.785921 5.5550556 -5.0638323 3.9782991 2.279834 -3.9076724 -9.116524 -0.007054858 1.9856043 -2.6574373 -11.088801 -6.4306655 5.12189 -1.5910941 -1.6427462 -7.1651154 -1.7624164 7.896697 -4.6448565 -6.987888 -8.525964 0.91511846 11.005794 -5.136712 7.072503 1.2483557 4.277994 6.270928 3.147081 -4.367292 -8.559792 -3.5684798 8.455082 -8.715691 12.1059265 14.206418 0.53344053 2.1753705 10.041488 1.402467 -12.557654 6.8649135 8.02187 2.323506 -0.85293716 -5.166193 8.395049 1.8091495 -2.0216987 -1.7495877 1.7370555 9.062694 16.560364 -9.132347 -0.08457111 8.211153 -5.712667 1.9832872 7.8325076 -2.5150986 -12.750387 -0.06396594 1.4552648 -0.15054002 10.016319 2.0327566 3.1391602 -5.9229956 -8.695488 -0.50841534 -7.4669695 -5.283134 5.9775023 -11.956192 17.52355 7.1689878 -9.987659 -3.546228 -1.3646995 2.0399582 9.009509 -1.3791113 3.533328 -6.9953723 9.540393 5.455408 -7.18857 -6.103209 11.317542 0.8782445 -8.652967 -1.5761431 3.9053998 -1.069676 -8.638593 3.7125282 1.0534906 4.7589397 12.815054 2.9739625 1.145638 -2.6139913 -12.09526 0.32658553 4.7826557 1.8986266 -0.056362204 -1.3693231 -6.453321 -11.191397 3.016801 7.3825445 1.640585 -0.22797853 3.524814 -1.8285252 7.590922 5.676846 -0.8138583 2.706997 2.8115473 2.2628982 6.7245474 4.3450084 -8.118206 0.5514111 0.111542046 -1.6436951 6.2370934 -6.2155685 -9.888107 -3.5111039 -16.097507 0.1684792 5.379358 -2.7223878 -6.2969484 2.1239963 0.6913458 11.567556 -2.0625198 -3.3401146 -0.16698451 0.59045875 -0.3658296 -0.2710871 0.37674856 -0.53300565 5.613456 -5.7851872 -3.8250475 -2.5342083 0.5215545 -6.121268 3.0407107 2.7139194 -8.808782 4.88099 7.8353996 9.904068 4.1823864 3.6454103 -9.544087 1.9639924 5.675361 -9.627145 3.2736402 -6.06613 0.06309519 -5.5571947 -4.940515 -0.48385823 -6.3860826 -0.4115353 -1.5781763 4.425474 7.6382565 2.8598511 0.22949675 -2.7669206 3.0493104 11.2818365 15.453164 -6.8917403 3.2707872 2.5696688 -4.4868674 -1.2334301 -11.125272 -9.149342 -9.152859 4.9925942 8.677857 -4.616474 3.691049 0.5665445 7.041257 0.40095496 10.031602 0.32413328 10.119955 -7.2018294 1.3611064 -9.561674 0.6842028 0.617171 5.9255905 6.0132794	Isonocardicin A(2-) is an oxime anion that is the major structure of isonocardicin A at pH 7.3. It is a dicarboxylic acid dianion and an oxime anion. It is a conjugate base of an isonocardicin A(1-).
54671714	0.8540889 5.6287427 -3.6015332 0.98422456 -3.6590889 -5.735508 -5.5778613 0.2837159 3.0272205 6.7438345 1.7945689 -2.4882889 -1.9127531 9.840941 1.9628278 0.03616312 8.046422 -1.2511063 -10.599539 3.218435 -2.456887 -9.385108 -5.5132623 0.61692226 -3.853714 -0.29883018 0.47576806 7.552881 1.3659294 -3.4769757 0.5980295 -2.6714058 -0.36275882 4.028754 7.442224 -0.6882152 -0.08516829 3.5056612 -2.821618 -2.5123134 -2.7666955 2.489036 6.232322 -4.0148296 -1.2169923 -6.4376225 0.23099408 -1.250607 -0.121839665 4.6583595 6.825822 -3.0207965 6.1180515 0.66915333 2.8379903 3.5187635 -2.9083211 1.4065251 -1.223609 0.33054945 4.729655 -2.018861 -3.6730149 7.0133996 -1.9218428 -0.4161027 3.9513288 6.4288316 1.4987916 -2.480851 -1.2765065 2.2366276 -5.1606054 0.0991565 3.0382793 -3.050192 -3.898965 7.7621393 3.7466247 5.318496 -2.650947 -1.55504 2.51817 4.3643994 0.9576854 -4.151231 3.7348301 -3.7803981 6.8637323 -3.3308725 0.9232494 0.901723 -0.76590836 0.80385226 -3.773852 1.1960572 1.8370144 1.9277815 -2.3484044 -4.024006 1.8229532 -5.4534073 -7.248871 -0.61092913 6.8029876 2.9838161 -0.9024974 -3.8942344 -1.7323922 1.754047 -3.9663126 -0.24024054 1.026624 -1.2510413 5.85269 -3.847547 -0.35969967 -1.6061308 5.4189267 3.3841789 1.755552 -0.2997413 -4.4921427 -2.8939118 5.338573 -7.908038 7.2856708 0.5219101 -3.5795536 5.5849366 3.0707655 1.9940025 -6.754815 2.8918777 10.559965 2.2512767 3.393478 2.0392327 3.4021358 7.6063786 -1.1300172 -2.4136598 -0.8296648 3.1529207 5.3435655 -0.97832406 -3.5754967 3.9494033 -6.3892255 -1.7029681 1.7590516 -1.8629595 -10.030355 2.7239294 1.5261154 -2.5199409 6.50529 2.8683293 2.4784715 -4.676369 -4.1954637 2.6962945 -2.7692676 -2.3859012 -1.7513562 -0.24708518 9.433601 3.8441947 -7.6001143 -4.116602 0.030451179 4.638878 2.7784226 0.025607128 -0.8804281 -3.0174828 1.778169 3.7752173 1.1150991 4.808545 -1.28529 2.7776904 -5.694195 -2.814182 1.8082856 -3.4036264 -6.6785984 1.6211212 3.806116 0.13452832 4.7816734 2.8595262 0.33670473 -0.4110762 0.008519828 1.2234449 6.3260994 0.2831324 1.4278207 4.3108263 0.78618044 -5.1353517 2.0890515 6.7985463 1.8601565 1.0523524 2.3605955 -4.148366 3.576697 2.4844248 2.1500986 2.629934 -0.6781777 -5.116489 0.14977118 1.8105938 0.04655838 -0.94302046 0.17302525 -2.447709 1.1320987 -6.0574293 -1.3323752 2.2357469 -3.6161854 -5.230538 -1.9788655 -1.0883882 1.1844274 0.7276111 3.5678587 2.1852484 5.143544 -1.1924087 -0.6743583 0.5960721 4.0530252 -0.91284424 -2.47249 -6.6022243 -3.3158782 -3.0579877 -5.43288 0.6934229 -0.8374217 -2.8731868 -0.005445145 0.59142053 -3.479445 -6.3646 4.1949906 3.4694207 -3.7678993 3.014697 2.7817702 4.027768 4.7429576 -3.9114103 -0.60380226 0.8013344 -4.813916 -0.5413334 -3.3015451 -1.3660948 -5.8303595 -2.036633 2.050909 -1.8258041 2.0155973 1.0884886 0.08379391 -1.637687 -1.8032135 2.9575953 3.909548 -0.5002514 1.3088248 2.8172164 -0.05068016 -2.433135 -8.825304 -2.8473573 -0.9393909 4.045891 1.3893287 -5.1317487 -7.488138 -0.23159455 5.832466 2.4025407 -1.4783821 -2.437289 10.563952 1.7208078 -1.5283142 -8.416594 5.173792 -3.4213085 -0.8072625 5.9798846	(1R,5R,6S,7R,8S,10R)-8-hydroxy-4-oxopseudoguai-2(3),11(13)-dien-12,6-olide is a pseudoguaianolide isolated from the aerial parts of Inula hupehensis. It has a role as a plant metabolite and an anti-inflammatory agent. It is a pseudoguaianolide, a gamma-lactone, an organic heterotricyclic compound, a cyclic ketone and a secondary alcohol.
25246169	0.7244556 7.358605 -0.2495592 0.48985764 0.14721698 -8.755186 0.32690808 1.6893077 4.0771923 3.073357 1.5366366 -3.4387875 -2.980812 6.0334663 0.6888957 0.37390238 4.2782907 -0.92129934 -11.228448 6.208956 -4.1770644 -7.734303 -5.5959797 -2.129685 -5.43795 2.02951 0.2372413 4.9710784 0.18309909 -2.444143 0.061007842 -0.1868602 2.4636624 4.492834 7.9850035 1.1795232 -0.55883193 3.971578 -1.2932845 -0.7691292 -5.0962057 1.7014031 -0.3493471 -1.1080914 -3.7502425 0.3121052 2.2555654 0.3665495 -0.9830312 5.235425 4.648545 -1.5665249 4.089404 1.2345874 5.764364 0.24058786 -1.7061628 1.9171289 -3.316554 -2.1974685 1.9100324 -3.6789727 1.1364684 5.336227 -1.8641733 -0.4700784 1.0895166 2.8973079 0.86950886 -2.80067 0.10978968 3.5608916 -4.533987 1.6644017 2.397407 -1.7414095 -6.321797 5.7862434 0.66593677 1.4464335 -1.8080282 -3.9466124 -1.3449836 0.6309671 -0.3047514 -0.8875027 5.0387435 0.14818232 5.2031603 -3.7132533 -0.42748484 -0.6353148 1.2245816 0.19992186 -2.389587 0.39654443 4.473228 0.5886018 0.91861373 -2.1700559 3.9683633 0.50318813 -7.199213 -1.3319333 3.7683077 -0.023137672 0.071213454 0.35414946 1.3484604 3.9572952 -4.753349 -1.0696757 0.8952868 -0.51230943 6.732444 -3.3821917 -1.0818471 0.35467687 4.457819 3.138882 4.8237762 0.708572 -8.529229 -1.472573 2.774815 -6.9456964 7.7522535 5.0861926 -4.2629967 5.1359477 2.1225495 2.7841563 -5.720226 5.0079117 11.028979 1.885521 6.5063376 -0.087820366 6.921199 6.6146355 -0.9943275 0.22549042 0.114937514 2.6339476 8.437178 -3.214732 -3.028374 7.526459 -5.6321306 2.0203598 5.5702395 0.87071234 -7.981551 0.13824497 -0.965243 2.4160876 8.913074 3.9039423 7.42826 -3.5459929 -6.796767 1.9216201 -6.1107464 -1.0014503 0.77097285 -3.2858677 11.794126 2.1343732 -5.121298 -1.3633512 2.9969082 5.7061663 4.351115 -1.6669004 -1.2876501 -0.64753395 5.428152 4.4004507 0.8853376 2.0962694 -2.948833 -0.124359444 -5.0177045 -0.15092547 2.9516203 -1.9155382 2.9730241 -2.837228 1.0235815 -0.94629276 3.0920422 4.4410505 3.1713672 0.31314036 -0.7179011 4.4603395 2.6358993 -0.09209558 -2.0882623 0.15501466 -1.7180514 -2.836409 4.5230117 4.88082 3.4144998 2.5317538 -0.41191298 0.31272915 1.7452043 4.9249315 2.6794765 0.22387528 -1.9558209 -1.2422034 -1.1355269 2.3744235 -1.6294278 1.1658916 3.451432 -2.4165232 -1.7978122 -2.6466084 -0.9772179 4.4402647 -1.1409476 -5.4613423 -3.8706067 0.45404276 0.037672117 -1.6614116 1.1412351 1.4018894 0.7667723 2.0853546 -2.5430772 -0.5710858 4.7600675 -0.9751107 -3.3791814 -2.4265037 -2.2882404 -1.5746822 -2.2944057 -0.20140861 4.504951 -0.49703184 -1.0920995 -1.6571336 0.91217923 -2.06627 2.7776628 1.5401702 -2.4249468 2.8132763 1.8522191 3.2693048 1.1582133 -6.776563 -2.6132522 2.0477993 -3.0325677 -2.2440774 -0.56243163 -0.0052050278 0.3726644 -2.016477 3.7737799 -0.81057423 2.0128431 -1.3157061 0.57427824 1.3862126 0.76020014 -1.708464 6.346997 5.8040433 -0.83942354 -5.395118 1.2246923 0.79985327 -0.08818528 -3.5675135 -2.215698 0.57654536 3.5012107 -5.9836993 -1.1973491 -2.6492326 4.797165 1.4221696 0.31921047 -4.8241014 6.926395 -1.4124634 0.47783944 -5.467371 -0.6823461 -1.085606 3.9838555 3.569642	Validone 7-phosphate is a cyclitol phosphate that is validone carrying a single monophosphate substituent at position 7. It is a cyclitol phosphate, a triol and a hydroxycyclohexanone. It derives from a validone. It is a conjugate acid of a validone 7-phosphate(2-).
11146967	6.6759043 10.269815 4.491116 -11.609845 8.021011 -10.194162 -5.6545153 10.058468 -9.419948 6.6568284 14.947846 -14.790192 3.7475336 -0.22472544 -1.6315846 -8.614171 -3.7483888 10.923862 -21.19859 0.2740703 -9.886423 -8.214521 -0.22206764 -21.345251 -8.593876 14.233845 -1.3059909 18.6694 -11.201722 -12.620399 0.84281355 -9.631769 -3.9003007 9.675549 15.36032 11.846709 -8.309005 28.159647 -3.1707168 11.134792 -5.7790165 -16.00836 -4.1195545 -6.9396677 -20.488329 1.3170177 -0.8485453 3.5419514 -0.8624489 7.8199587 16.45212 4.72898 12.943727 7.4646807 11.811367 -15.600482 2.4686062 -3.2408154 -1.908414 -8.165384 -2.2305822 -20.508757 3.6892512 23.449318 10.830445 2.851018 0.12730342 -4.637958 9.39947 -6.4260244 -0.48216826 -1.5349139 -10.268813 12.357539 -2.6085536 3.882928 -7.2922206 12.027226 3.4520245 5.3095694 -11.143019 -2.3269255 0.383805 12.030257 2.340195 -0.5499477 9.711653 7.3383617 24.344316 -10.662651 2.4536526 10.78881 12.95504 -4.4037213 -2.7260787 0.106977984 7.444526 -1.2170477 12.559258 14.121229 11.597271 9.5299635 -7.7518663 -1.1795137 -20.057514 8.452351 4.2672477 -2.1062455 8.728963 20.714977 -11.788338 7.6413507 -18.435331 -3.205924 5.944809 5.36244 -5.619339 6.18124 12.058897 15.601803 24.731262 4.7807713 -14.360998 -0.27052927 8.869896 -35.38972 18.480312 24.343956 3.0025358 15.847646 20.859968 -14.50958 -9.166678 8.884409 14.21013 -2.0693908 9.96272 5.25118 26.197412 1.3921341 -12.472937 3.126704 0.82677823 8.138264 23.791016 -28.22758 -6.24946 23.462145 -16.612268 2.0331452 7.6161804 0.7298782 -17.301659 4.207299 -10.245204 9.013377 9.210828 22.174873 29.879408 -2.190365 -17.505367 7.572654 -13.195332 -14.441154 16.85226 0.318696 10.648259 19.114563 -9.616028 15.14224 12.651886 20.18792 -2.0848036 2.713192 -4.391803 -1.6195861 30.6982 8.206211 -19.945156 -23.214287 2.0478432 4.5310435 -9.903156 -3.120679 13.837323 8.639938 -6.5482516 2.7368782 8.631515 14.919736 7.3817935 27.40367 -4.078328 -2.9665363 -0.9819247 1.7337614 2.0716972 12.583503 7.7999616 3.8421574 -14.387258 -2.5153015 6.4641943 5.740246 7.280261 -10.441075 1.2250137 -1.4908669 2.1091063 3.387256 -9.999437 -2.7945569 7.809794 -16.00887 -2.8091598 -0.3248381 -10.1666155 -0.22413456 20.075012 -6.1518116 -6.992049 11.184995 -10.129104 7.2135434 -33.13548 0.95144916 -11.131409 -1.0977322 -8.974653 12.125957 4.2674093 7.1855416 -9.1935005 -11.302196 4.5959888 0.9342081 23.0914 -0.9347515 -10.656048 0.37310553 -1.4536979 -4.0498652 7.4972577 -7.3616586 7.8916674 6.232905 3.6482785 -3.7099125 -5.358889 14.364826 8.33869 1.2321272 0.27039358 1.916672 3.424985 -3.9948967 10.279325 -14.6345825 -12.986608 -8.728617 5.9766345 -10.1495 -0.58186877 -10.588791 15.9841 -0.6525425 1.823498 -12.303135 14.143254 -6.3731284 -10.50551 -5.419832 6.099573 3.2204378 4.844219 22.988438 -6.5136538 -10.9531145 13.926919 -8.2893715 -5.9511538 -4.1331615 -9.207352 -3.4601479 16.356947 8.0011835 5.6169047 -5.225761 10.095983 8.208566 16.507498 7.141355 11.602114 -3.2425826 10.951576 -13.769688 4.229485 3.6960015 7.6616793 10.84192	1-(1Z-hexadecenyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and hexadecanoyl respectively. It derives from a hexadecanoic acid.
45266804	-1.474693 14.082157 3.8650596 -4.001101 -6.578898 -24.897736 1.6245518 -0.899538 13.263936 5.289042 1.695558 -5.3818297 -10.147065 4.813818 3.0682197 1.3826008 9.8074465 -6.8892 -29.344866 15.949858 -7.3880653 -24.633898 -15.822249 -7.5906353 -9.202625 5.1439795 6.85669 11.122305 1.6203784 -9.275388 4.893686 -8.257088 1.6216754 13.14286 19.528976 2.9718268 -5.818383 14.484067 -0.20305894 0.95317256 -15.580638 9.943558 5.15089 -1.4320817 -6.04536 -0.72449666 -1.7032667 9.180302 -8.171018 22.476227 12.065912 -2.8536685 11.0496855 4.4300237 13.678611 5.0567613 -2.279748 17.81319 -2.6819303 -3.306107 10.391762 -11.299341 3.3560696 15.634953 -9.524014 -3.0562987 10.712492 4.370222 1.537733 -8.70525 1.2417737 5.5947585 -16.016962 2.7017138 1.7205693 -5.131615 -16.758074 14.74244 2.1707995 6.944387 -13.474809 -11.818477 -5.2010193 5.500747 8.557443 -8.042111 9.952859 4.5346937 13.177863 -2.0564408 0.116155595 -1.9635018 -0.9989939 6.5516157 -2.6887643 3.4186583 11.619345 0.5862351 -4.723308 -6.0274982 13.690331 -3.2568548 -17.641289 -4.2081666 9.639607 3.581689 -5.7598114 2.9535184 0.8155537 9.038821 -9.380104 3.9682071 3.1328323 -1.0865626 20.585875 -11.388533 -6.938566 8.040154 13.713804 9.183487 7.0686517 4.5242863 -16.515318 -6.348484 10.770892 -20.8339 16.800455 16.141985 -14.941753 10.893607 -0.663208 9.190398 -22.342054 17.942427 29.354383 1.3740057 3.9880486 -2.3396764 26.90365 16.120352 -7.2308164 -1.7389876 3.1830263 8.088065 24.986265 -17.253235 -10.206013 20.247135 -11.685694 1.1926115 4.7001314 8.493356 -15.807915 4.829689 5.228289 8.586104 25.42772 15.187243 22.328825 -7.1696005 -21.894201 -2.2813513 -12.125382 -1.8487691 2.5550396 -5.0968037 33.936962 7.296956 -15.809942 0.48974538 8.944075 12.184261 13.158592 -4.8701944 -5.080908 3.3176847 24.43887 20.17006 -6.1180882 -1.3350906 -11.22169 -2.1311789 -16.080313 5.283764 4.6382666 0.6777399 1.0981672 -6.0292516 7.5175977 0.9505217 13.268702 9.811987 6.0606136 3.90803 2.5892286 10.019029 9.916051 3.5865822 5.718335 0.3740315 -2.0443995 2.461982 8.082036 15.658028 7.279089 -1.8792939 2.936615 -3.473724 2.5184476 9.446676 7.73751 -1.3553433 -9.304914 -3.0790458 -0.91841155 8.372291 -5.167714 -2.5177333 10.125541 -3.5087357 0.47211516 2.1186843 -5.129526 16.095102 -12.523865 -10.57681 -11.037919 9.472483 0.68549395 8.479173 2.5073023 5.054013 1.8508565 -0.57199395 0.9215832 -1.2669119 11.861604 2.4301531 -19.04089 -14.18926 -1.2966982 -0.79568076 -4.188678 -1.2811558 11.840625 -1.7996211 -0.9527966 -5.863388 -5.902989 -1.9701222 9.094325 5.2357135 -7.478968 9.051493 6.8857455 9.29287 3.5556555 -16.774399 -5.700795 4.4576154 -9.681883 -8.52501 3.9188461 -0.05862963 3.088428 -5.2489038 10.21504 4.051379 13.026903 -6.692741 1.7773573 4.34187 -2.3613274 3.1453748 19.226038 18.859293 -3.3312855 -7.6297584 5.6589975 6.915338 -1.6389136 -0.37458295 3.473703 1.5194085 11.806635 -10.547393 -10.120171 -2.807774 14.481998 2.3702338 10.773666 -14.99448 27.453554 -4.6786394 0.82817596 -24.044756 -3.4104986 -7.8569837 13.299557 9.400015	Alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc is a trisaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
442159	1.4118085 7.1985946 -3.1559153 0.42502224 -1.3340191 -5.880266 -10.868395 -1.9269501 -4.171267 2.9133599 9.40808 -10.6143265 -0.59941375 18.839092 5.041239 3.528247 10.533807 3.001895 -11.791065 11.027564 -6.7390995 -1.9587328 -3.4431674 -9.266768 -3.519575 2.0493734 -1.9495815 16.089685 -2.0859935 -0.8715744 2.44985 -2.7919111 4.4182286 7.7942767 6.381417 1.3013877 0.104064874 3.93347 -2.10385 -4.0071626 -2.8991544 2.5588942 1.1594753 -5.5440807 3.5452142 -7.7016754 7.2535014 -6.441751 4.82126 5.659479 5.2545567 -5.947338 3.9857955 3.5725718 -1.7255002 1.0241395 -5.285411 -2.5299428 -8.6498 -1.675018 -4.157462 -1.2748113 -5.380996 10.698456 1.0858823 -5.1583285 -1.4443816 3.306632 0.8854901 -0.06943838 -0.9224763 2.698046 -1.9766911 -3.0345767 3.0471861 -5.3744807 -8.449041 16.672636 11.63049 9.383826 -1.0550948 -6.9069586 0.049334586 6.250442 1.1882291 -5.3830748 1.3366816 -7.298282 17.79241 -8.297411 0.6514531 -3.7555768 -0.27381116 -0.2682659 -1.4959393 8.43632 -4.180421 0.1584547 -3.0009146 -2.5095382 0.63082343 -11.9820595 -12.09792 -3.8549767 9.504096 4.335163 0.11101778 -9.688636 -1.8038675 7.768324 -3.7533562 -5.1823497 -4.886539 -1.2303847 15.430889 -9.30011 2.4169662 1.6127859 6.9689617 8.259315 4.7285705 2.0245643 -9.4173155 -0.86473286 14.752441 -15.391659 13.426206 6.8889046 -3.1457317 8.624694 7.6437526 -0.74277353 -16.934084 7.276513 15.811264 6.4269376 4.2664127 -1.1242619 5.4147444 11.441659 -6.2646017 -3.4627533 -0.007224053 8.34102 9.530199 -3.9498165 -2.9127116 5.7208157 -7.3663855 5.044651 4.5412307 0.05476964 -19.693703 0.25807726 -2.7152674 -0.21396118 10.675679 1.1459718 6.073314 -11.07804 -10.656282 1.1182648 -10.17443 -6.1010046 3.7310483 -7.5548043 13.2662525 8.843851 -5.0366645 -4.15798 -3.486958 2.3591971 6.7607007 -3.133612 2.0246327 -2.34107 0.85319424 8.442445 -5.3931365 3.6530337 6.1958165 1.2694472 -7.020109 -2.630995 10.469081 -8.643294 -4.8027816 3.168382 0.5310221 3.7818584 7.786884 0.4608869 2.878698 -3.3673086 -7.515118 2.4384398 4.602113 -4.6431766 -0.2103412 1.1080666 9.023936 -7.4123836 6.5003033 4.1118855 4.700657 3.3670282 -0.011348922 -1.664334 1.5621127 6.168242 -0.050615937 4.9686985 1.7968413 -2.2852814 9.018421 2.679193 1.5924689 -1.0458131 -5.2366977 -2.3668728 8.460525 -12.725846 -5.966158 -3.189394 -9.918012 -5.380785 4.5080395 -6.0761046 -0.4510851 -3.8331344 3.442656 3.8798108 3.950325 -1.702899 -0.6037787 2.0497775 0.5932144 2.4837196 -0.56142473 -2.4153054 0.5399952 -11.289105 -6.3202534 0.20932327 -2.1668391 -3.4996264 4.975582 2.1561174 -2.2325726 1.9367461 5.2048903 7.463735 6.037797 1.015656 -4.21239 1.4922764 5.882971 -12.460131 0.06694016 -5.775152 -5.8561907 -4.191175 -9.986651 2.3993888 -13.655962 -1.5351298 -4.202805 -0.8430226 4.799203 6.4781075 1.8191683 -5.6836734 -1.0149393 10.896494 13.626671 -6.9184775 3.96621 1.789884 -2.3080425 -7.044991 -16.152908 -8.940305 -11.66472 7.319306 6.706 -9.675454 1.6858257 -2.1214058 9.913278 -0.91703343 0.032562084 -1.9957795 16.245228 -4.673976 2.4025433 -8.07478 2.00631 -4.9185967 1.4847585 8.16123	Alangimarckine is a member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 as well as a hydroxy group at position 9. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a member of beta-carbolines, a secondary amino compound, a tertiary amino compound and a member of phenols. It derives from a tubulosan.
13566	0.17447028 1.1616102 1.0034591 0.048514217 0.035035383 -0.22928143 -2.8349445 -0.77783084 -0.9246573 2.374732 0.4882013 -0.7835492 0.7968744 0.40787628 -0.628585 -1.1873604 0.74739045 1.0782881 -2.8655505 0.92937404 0.599159 0.77442324 -2.099592 -2.2373018 -0.8602175 1.1710764 -0.7670437 2.338402 -1.6072881 -2.36674 -0.12870854 -0.93841386 -1.0384665 1.6996871 2.473231 -0.60540223 -1.2796689 3.1406612 -0.15629242 -0.44691613 -0.8700809 -1.9711403 1.0595728 0.21540056 -2.197352 -0.47475067 -0.09871726 0.79679006 -0.93374085 0.5134842 1.181568 -0.14099512 1.1721419 0.7815308 -0.9242592 -0.9709708 0.71103454 0.35611272 0.19750929 -1.4576281 -1.6340595 -1.7875912 0.15162092 3.1962357 1.0760697 0.049785275 0.033588205 -1.5768346 0.2605651 -0.11028442 0.56177175 1.1150832 -0.4747316 0.52241623 -1.35208 0.053286258 -0.37326017 1.9105357 0.033242784 1.1268042 0.07808422 0.469173 -0.27573454 3.025714 -1.10117 -0.47261024 1.5124159 0.5823229 2.8013194 -0.61391264 -0.05288531 -0.50514925 0.033918656 -0.64290977 -0.77310383 0.005020827 -0.21341886 -0.5298346 0.35917997 1.7007941 1.3158277 1.68951 -0.7849387 0.20515427 -1.813163 1.4363921 1.0760567 0.4992947 -0.32228643 2.1261837 -0.8722129 0.051121637 -1.2264854 -2.1676965 1.20139 0.3978861 -1.263843 0.8993249 0.4210314 1.7588356 1.5726969 0.04909219 -1.2301043 0.3934844 0.53648067 -2.0136325 2.0093882 1.5031536 0.31989658 1.3063006 0.8731505 -2.1230092 -0.14117911 -0.14347918 1.0927638 -0.3193745 0.589706 0.46455115 2.1337957 0.017024249 -1.2745332 1.4627172 2.8655066 0.21941069 1.4536238 -1.2018217 -2.1097598 2.452865 -1.7275133 0.746592 0.31524035 -0.92460144 0.14417708 0.6072354 0.2969994 0.9683235 -0.18504494 2.5563912 1.9850649 1.3146683 -1.0055473 0.5070589 -0.3513351 -0.7568718 0.48302433 -0.082041435 1.3090014 0.96125436 0.24348952 0.9424002 0.020823479 1.3737988 0.39598083 -1.4561625 0.09611179 -0.7087555 2.7604358 -0.113644004 -2.4313986 -1.8494046 -0.8603429 0.53381336 -0.30663753 -0.5908208 1.0700938 1.016948 -0.25038838 -0.12850343 0.8555284 0.8664052 2.4824731 2.0096104 -1.4725263 0.20305973 -0.11866819 0.9158915 0.47975653 1.3156945 2.1347075 -0.28399748 -0.19916187 0.12928294 0.87706745 0.6423393 1.2826248 -0.8544429 -0.6104148 -0.6660105 0.22714566 -0.35271052 -0.65130347 1.0405749 0.5040585 -1.7418339 0.7424285 0.47672373 -0.8891926 0.8946041 2.0586665 -0.058943793 -0.06761633 0.26891 -0.0944808 0.6337589 -2.5414305 -0.057589125 -1.3855095 -0.10209323 -0.40551788 1.2634374 -0.12799051 0.90903544 -0.26515827 -0.17616163 0.44256616 0.44127578 1.5315019 0.63491267 -1.850858 -0.6080013 0.74166524 -1.1085978 0.7231145 -0.80888534 0.10808438 0.14567576 0.6309558 -0.7883033 -1.2156255 0.79976785 1.1167042 0.07734887 0.9521122 0.955441 1.3611519 -0.9356421 1.3468564 -2.2435727 -1.249808 -1.1605115 0.3240212 -0.5055764 -0.56905794 -1.8686519 1.6792603 -0.905697 2.05467 -0.2537671 1.6629934 -1.0483699 -1.0243627 -0.49999368 0.3198502 2.206418 2.8868732 2.003627 -0.23260342 1.1329725 0.18682095 -1.05314 -0.9761765 -1.6487238 -1.3842967 -0.77670026 1.7574108 0.5284837 -0.746112 -0.73420846 1.3601348 1.3890275 1.425993 1.7948055 2.4716415 -0.38123423 1.395319 -1.8512647 0.04303072 0.7507726 1.6686723 1.2747384	But-3-yn-1-ol is a terminal acetylenic compound that is but-1-yne with one of the methyl hydrogens substituted by a hydroxy group. It is a terminal acetylenic compound and a member of butyn-1-ols.
71296173	-2.5605633 2.0842307 -2.2004046 -1.2932154 0.028548319 -5.7541513 -3.7393553 1.4524662 -1.7843868 1.6232772 6.6918535 -6.8086057 1.8614624 9.752258 6.8277955 0.35455123 3.1764143 0.22056487 -9.539989 5.871567 -3.2348025 -3.809685 -1.2934266 -6.3144846 -0.43173105 0.56831384 -2.0285206 8.44547 -0.4909151 -2.606492 1.4637741 -2.0547209 4.824702 5.233742 1.3095082 1.5596346 0.6947712 2.0184085 0.34277108 -2.919321 -4.5492034 2.6619701 2.2856035 -4.5149913 2.101164 -5.5160995 7.8441777 -4.4966254 0.1501788 5.6592965 6.109001 -2.0788183 3.4054687 2.6858811 -0.1966995 2.8522077 -6.1299148 -2.546433 -3.3062391 -0.30568817 -3.1180077 -1.2042713 -3.9593315 3.449299 -0.68025744 -1.9972708 1.2417239 1.1520202 -0.71986455 2.0871813 1.0661539 1.7261142 0.24025322 1.7107879 -1.2710083 -3.6698449 -8.2059555 9.534224 6.2265887 5.1824517 1.0415379 -3.3638363 0.5781444 0.7953208 0.18308216 -3.0761824 0.28014103 -5.1193924 10.087012 -3.137858 -1.1479352 -6.3389945 -0.6884488 -0.001428321 0.2861592 0.7764771 1.8554537 0.053054735 -4.8585057 -0.9902059 1.0147831 -6.7270336 -7.237997 -2.2970314 6.399846 2.3248394 -0.8581343 -5.933548 1.2789696 2.0590734 -3.2482512 -2.325606 -1.9122305 -1.7761201 7.004184 -4.4773974 1.7035191 -0.48960283 3.043613 5.230766 1.5999262 0.960232 -4.0419116 -0.89234066 8.013485 -8.417416 4.6839914 6.4078975 -3.2227457 1.2949957 1.9072685 0.48546952 -7.95583 -0.18126458 8.226836 6.1271806 -0.29699075 -3.0442128 3.3141336 5.2841454 -2.5137024 0.6984863 -0.15171126 3.4817367 8.333268 -5.9572 -2.2299354 0.3293662 -6.0981784 2.1678839 6.797474 -3.2184532 -10.756867 2.2403934 -2.2448304 3.1240647 6.096181 0.1661584 -0.18616827 -7.6819916 -3.7357752 -0.6097293 -2.1528344 -1.429086 4.8847313 -3.21587 10.76878 4.997132 -3.5023518 -4.4969735 -0.6652663 0.56796134 5.457918 -1.3303732 1.4890819 -3.0226564 2.9180355 1.7252022 -4.439992 3.1248507 3.4040356 -0.034603618 -7.9473104 -2.6974318 3.4301398 -1.162434 -5.103868 1.1260849 -1.1290131 1.990361 5.1648335 -1.775621 0.75970846 0.13075447 -4.7015233 -0.55203176 4.4137335 -2.3412542 0.79750645 -0.08301797 3.6085567 -6.5827994 3.224111 3.26306 1.0720605 -1.1219494 -2.3090382 -1.7650888 3.2865746 2.8140852 -0.9062506 4.856092 1.117598 -1.9772803 4.987962 2.7600927 -1.5205076 3.3935413 -0.9011438 -2.1151536 5.20294 -9.4907675 -5.4436674 -2.098321 -6.049184 -1.9569463 4.475484 -2.2388856 0.52818197 -3.2609277 4.258692 8.18655 3.1104937 -1.492406 -2.5742393 0.9402642 -3.2035282 2.5562665 -0.7427996 -2.3083289 -0.15495965 -6.6218805 -4.538317 1.3613584 -0.55569637 -2.566857 4.35879 -0.8585529 -4.130231 -0.1832902 1.1493834 6.5777426 4.074226 2.3795917 -2.9201972 0.57231796 2.6199646 -5.8410735 -1.2447292 -4.825422 -2.5012603 -3.8385339 -5.485533 2.8611693 -7.915042 -2.3128462 -1.8534727 0.63912374 1.4402919 4.592305 0.75655895 -3.5163925 0.03475187 8.608645 9.632376 -5.1378775 4.078538 5.625793 1.2046542 -1.3215889 -8.21976 -7.1835394 -5.102679 7.133251 5.8463063 -5.39082 1.068517 -1.0461075 6.501939 1.4216845 0.26737958 0.8616269 7.3286867 -1.5744683 3.2910275 -3.8094988 2.3870888 -3.512521 1.1815821 4.487237	(3R)-7,2'-dihydroxy-4'-methoxyisoflavanol 4-oxonium cation is an organic cation that is the conjugate acid of (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol, obtained by selective protonation of the 4-hydroxy group. It is a conjugate acid of a (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol.
40488827	3.7868311 5.9357033 1.9812927 -6.929349 -0.9059198 -4.9257994 -4.9593396 3.0039573 -9.179771 6.443536 10.467035 -7.0029383 3.4303908 -0.6832465 -0.0892434 -4.803331 2.0852973 6.455579 -9.914867 0.85104656 -3.1304672 -2.1690142 0.3325944 -11.172048 -4.1068172 7.510839 1.6855407 10.496345 -4.9222136 -6.100644 -0.23310953 -6.807591 -2.576801 5.2168074 11.233235 6.64979 -2.436842 12.180896 -1.1103201 7.859014 0.00048317015 -10.474371 -1.1077491 -1.4655538 -9.337135 2.1782908 -1.4787328 2.1696327 -2.6580477 4.948814 8.861725 5.122128 7.638565 6.8307047 3.7848682 -6.5983405 -0.20599896 -0.67899257 0.3560878 -3.6432323 -0.25998867 -10.111171 -1.1328264 12.256216 5.231685 0.6707753 0.9775413 -0.84480804 4.7640705 -8.03492 2.9318895 -2.341945 -4.156881 2.6691315 -2.0044842 2.0707302 -1.7479444 6.909229 2.9392657 1.4622656 -4.806774 -0.8088601 1.6592603 9.331739 2.4445202 -0.09351921 -0.23727724 1.29891 10.350278 -7.7435956 2.4126358 5.8335543 7.626684 -2.5977082 -1.8614874 -1.0995942 0.04055304 0.8663493 3.2878444 5.9539776 5.0982323 2.2941332 -5.459981 -0.7583635 -9.630538 6.2553515 0.68350554 0.69586164 5.067535 8.323552 -4.89867 3.926285 -10.677415 -3.8795638 0.03753912 1.2919941 -4.6960974 5.7580495 6.6797466 9.522537 14.380407 1.12293 -0.5709664 0.23852949 7.418251 -17.892359 8.340003 12.847345 -2.1950777 8.996497 11.15055 -9.03966 -4.2382116 2.7353015 7.435026 -3.5181324 5.364376 0.8976191 12.963486 1.9983904 -4.5982494 0.7407639 2.4036548 5.4530687 9.875092 -15.497287 -4.3337736 10.741207 -7.9598556 -0.3816758 0.39991826 -1.5204958 -9.51624 2.0853653 -4.0734615 2.4240756 2.4881172 9.426853 14.635536 -1.9442554 -11.172038 5.2705073 -3.2532346 -6.585357 9.514677 0.71874064 2.586099 10.854355 -4.115203 6.941906 1.6037138 7.5758643 -1.0090998 3.1313913 -0.690887 0.8417435 12.404015 3.5515964 -8.740591 -8.7004385 1.5707002 2.9938006 -4.25104 0.5608 7.6342244 2.7543707 -4.069414 -0.29322255 4.932352 8.94438 2.4120092 12.311281 -1.2017434 -1.0111753 0.2986883 4.51019 4.307849 5.846263 6.1094327 2.1832776 -3.710003 0.857405 3.079285 1.8605237 2.679234 -7.442439 1.2426064 -2.9756866 2.0202658 -1.4728696 -4.929865 1.4300172 7.2940183 -10.195555 3.4841123 -3.78828 -2.8218591 -6.132614 6.911762 -3.9339428 -3.7093945 8.471845 -6.511828 4.3360224 -18.22796 3.962012 -6.5424805 -1.5852882 -6.6450124 6.3124647 2.8134332 1.6451733 -3.359348 -5.5313745 2.6149971 0.74206805 11.613311 -2.2130103 -6.242564 -2.8279076 -1.6657882 -2.6179159 2.268911 -2.7873697 1.0510162 4.4638343 0.112460345 -0.025047611 -4.495479 11.119608 8.680805 0.5941062 -1.86139 2.373254 3.466417 -4.6301928 9.093049 -4.6809034 -9.0044775 -6.58326 4.0788603 -5.56554 -2.8635254 -4.489271 3.3198972 1.4551517 4.1356945 -5.9442816 9.040161 -2.902165 -6.4579024 -2.840622 1.8435595 3.6041696 -1.9601758 12.529549 -1.2963238 -0.27850923 7.508221 -5.561622 -7.086275 3.6985843 -3.7530239 -0.49869338 8.290722 7.1078568 1.8525856 -3.5111668 6.848189 7.299203 7.402207 2.7729397 5.179336 -0.58532476 4.0895844 -3.4775312 4.185191 0.6579989 2.8970199 3.2709103	(13Z,16Z,19Z)-docosatrienoate is a long-chain polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z)-docosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a docosatrienoate. It is a conjugate base of a (13Z,16Z,19Z)-docosatrienoic acid.
71728365	-1.0298685 4.3409724 -0.5245369 -6.849589 0.30001494 -7.986174 -2.748974 3.6695027 -5.0147996 1.3706819 4.4443984 -5.608668 1.3381567 -1.0741911 -0.12727177 -4.2905593 -0.48840368 -0.49309257 -7.47688 4.8529367 -6.90778 -3.708216 -2.0286422 -6.963268 -1.4713823 1.2616285 3.0752172 3.6811514 -3.272449 -6.4771757 -0.77812237 -2.8691592 1.3612051 4.539579 0.8941931 5.2435403 1.9471716 4.1208625 0.26905867 6.7670946 -3.8461719 1.0847639 0.026042923 -1.8719522 -7.9131513 -1.5818822 2.9305396 -0.051426977 -2.5675807 4.3664727 6.094512 2.501133 0.58340055 3.907419 1.762651 -1.4093865 2.7104223 -1.1083384 -2.4854345 -1.7916203 -0.85382485 -2.3351367 5.131252 3.7736409 -4.142596 4.130542 2.1735895 1.3503237 -0.58641666 2.0829093 0.15853307 5.6629214 -5.836202 0.7160041 -3.196366 -0.42086226 -3.6058495 0.610169 1.4848605 6.7414517 -4.1391935 -4.422883 -1.1527629 3.5186431 2.153828 -3.4281356 0.6652054 2.0567343 4.9536095 -0.18877296 -1.3847547 -2.1656194 -1.1175016 4.14688 0.18421066 1.213254 0.25543058 -0.71325535 -5.659858 0.87038237 1.1638086 0.76587397 -3.6643069 -3.7317622 0.9700988 -2.1826444 -1.5592027 -2.1993618 -0.31499982 3.1196165 -3.7383692 -5.5009885 -6.2136493 -0.25391346 2.7191565 -2.668589 4.098586 4.1385193 0.4796811 4.930395 1.514113 -1.1715494 -4.7797265 -0.5194205 5.37637 -6.538842 6.1850944 7.4235067 0.31516173 0.9189855 8.769171 1.1524489 -6.09531 4.564461 5.6719856 -0.45307463 -3.2428384 -2.8091452 7.7186713 0.7793099 -1.0852246 -1.8869188 1.449245 5.1158276 9.448559 -9.252281 -1.351906 3.419324 -6.0322914 0.8245822 6.1204257 -3.7659538 -6.8771195 2.6574028 -1.432266 0.22305179 5.209436 2.581535 4.1699085 -5.3763285 -6.340292 -0.5686936 -3.2093675 -5.1087813 3.163044 -5.5177245 11.246359 3.0345464 -3.8049695 -1.2263474 -2.55144 2.0313456 4.3432703 0.7603453 1.0795429 -3.939895 9.731932 5.079371 -9.399796 -8.251631 7.8003473 -1.4467505 -5.1795726 2.1687636 5.84147 3.3163342 -4.6714673 1.476553 1.1549582 3.343509 7.3009005 2.5997233 1.391175 -5.0497713 -3.748201 -0.1386087 3.6684296 2.617858 0.96086895 -2.0992515 -3.8965745 -6.124398 1.4824487 3.981122 -0.7812699 -1.0382104 4.3001804 1.5403903 5.483543 3.780608 1.3305215 3.2687008 0.84714353 -0.14685653 3.459887 2.4907863 -6.518359 0.9111308 2.5369775 -0.7117179 0.7962437 -0.14522207 -5.049245 1.535033 -7.8189416 1.4750726 0.7685057 1.7664714 -5.014126 2.0086932 0.5752707 5.579832 -4.502712 -3.4093492 1.1095276 1.5903239 1.4725093 -0.4217888 -0.04488826 0.30827647 2.6637754 -0.5176115 -1.420467 -0.13111556 0.99388313 -4.3151927 -0.054248333 -1.2661561 -5.187448 2.3644304 5.7591662 4.887797 0.36453035 1.2158446 -4.452905 0.54587024 6.676317 -3.4247801 2.1484952 -2.5254653 0.28951815 -5.1219206 -3.3718848 1.1179136 -1.5115818 -0.019850314 1.7488569 3.3953707 4.151468 -0.7102791 -1.0118471 -0.40161434 3.2749274 5.8055415 8.225089 -3.939996 0.020968035 3.0332282 -2.7724838 -0.8696741 -6.1753016 -2.4942756 -1.9729567 4.926744 5.8196034 -1.0739781 2.9447536 1.2019824 4.404652 -2.6857698 8.15214 -1.3195506 5.7655025 -3.2830076 -1.0856514 -6.272386 0.9478577 0.9949989 3.217626 4.1661267	Phe-Ala-Gly is a tripeptide composed of L-phenylalanine, L-alanine, and glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a glycine.
54675775	-1.0431321 2.4965816 -0.75505567 -0.9626013 -1.23846 -4.141084 -0.56038874 1.2639639 2.0334349 1.1343436 1.6291686 -3.2955935 -0.28540197 4.1049848 0.9975787 -1.3988233 2.4284573 0.39352208 -6.3946705 1.9242697 -0.524956 -3.783664 -2.4538517 -1.2754644 -0.64988804 -0.9201408 0.8704436 2.8701143 -0.6754651 -0.9442156 1.010107 -2.1134498 1.1267488 2.1227481 2.7874515 1.6683388 -0.08191669 0.8804017 -0.0392766 -0.3649942 -1.0615659 0.33058593 -0.08321184 -2.2341743 -0.5620253 -1.5981247 0.8623704 0.53504574 0.40165454 3.7251816 2.4860303 0.47737765 1.9233801 1.6207578 0.1353836 0.6819004 -1.9262278 -0.6203284 0.15618102 -0.64358467 0.038142145 -2.0052094 -1.1028014 0.9946151 -0.61323404 -0.15187201 2.453342 2.5912373 -0.7112576 1.5700747 0.9163361 -0.65728724 -0.91667074 0.5973278 0.4978817 -2.6194062 -2.793755 4.664487 2.061646 2.8289697 -0.4591052 -1.8239266 0.39666775 0.8154314 1.0905478 -0.870368 1.7258208 -0.40767244 4.122679 -2.4192445 0.07461895 -0.31014234 -0.10221882 -0.32714766 -0.89309835 0.20774606 2.0562582 1.2208389 -0.8596374 -0.2817546 1.2371802 -2.200881 -4.8265924 -0.3841251 2.119285 1.0207814 0.13797933 0.7225393 0.41484582 -1.1467011 -1.8128481 -0.020638272 0.10874677 -1.3383987 3.5839167 -0.8712356 -1.1741809 -1.4549048 1.7866424 3.4117317 1.9025383 0.3343221 -3.8559198 -1.1511898 1.9665284 -3.4928832 3.2952464 1.7408531 -1.8482662 2.7058182 1.4458826 0.6024855 -3.1337724 0.9003891 6.246605 1.4640342 1.5344701 0.50443965 3.2860649 3.9576378 -1.9067363 -0.6381261 -0.46690404 2.121287 4.672874 -2.4103222 -2.0089035 2.6021278 -3.2338507 -0.20824468 3.2298632 -0.496996 -7.032563 1.5394782 -0.905581 0.5608298 5.2070823 1.8993998 1.0744116 -2.1649504 -2.2006483 1.0521533 -1.3962492 -1.6987755 2.4587073 -0.5924866 7.3059034 1.7348154 -2.0593543 -2.305099 0.15943825 2.6249104 3.432857 -1.833826 -1.7571195 0.087170005 3.0546162 2.3943217 -0.19609281 1.7788084 -1.1189868 -0.8332597 -4.468956 -1.6543398 0.6590801 -1.4364935 -0.2016547 0.8088832 1.7337677 0.051021874 0.9460994 2.2592568 0.73188823 1.1989325 -2.0685856 1.2572081 2.4779844 -0.54757595 0.45369855 0.88343096 -0.7146558 -3.660508 0.9457406 3.9606361 0.6435336 0.05259432 -0.28101742 -2.3203392 1.7586819 1.0897497 0.7957308 1.4258156 0.092531025 -2.231172 -0.46864986 0.7337282 0.0072100163 0.32926407 0.9044462 -1.3229787 -0.56806105 -2.5275843 -0.7653265 2.6818259 -2.5297883 -2.165456 -0.009397812 -0.8155703 0.4842735 -0.81111836 1.5830768 1.2665112 2.2064366 -0.073636614 -0.61032385 -0.6802242 1.4087824 0.06515838 -1.7141212 -2.511199 -1.4613445 -2.950795 -2.8399572 -0.2803789 2.4325602 -0.79869217 0.34547696 -0.68506974 -0.6206708 -0.56191534 2.8541403 2.8273861 -1.5230321 1.7667501 0.8781004 0.1397218 1.6418083 -3.7413878 -0.729094 -0.44004092 -0.8534245 -3.6819801 -0.43628252 -0.058872893 -1.5532267 -0.7265569 2.5116413 0.97441614 1.4637927 0.9784453 1.30097 -0.26476803 -0.29552484 2.7606544 2.651778 2.2748947 1.3776991 0.8517706 1.2200253 0.02699235 -3.7634037 -1.0679184 -1.1300524 2.0866313 4.11149 -2.905822 -1.9473767 0.20070848 4.748146 1.3571957 0.34829602 -0.7217998 4.573099 -0.273645 1.0574987 -4.423584 2.2024515 -1.9463319 1.2836515 2.9533534	Dehydro-D-arabinono-1,4-lactone is a gamma-lactone that is 5-(hydroxymethyl)furan-2(5H)-one substituted at positions 3 and 4 by hydroxy groups (the 5R-stereoisomer). It has a role as a cofactor, an antioxidant and a fungal metabolite. It is a conjugate acid of a dehydro-D-arabinono-1,4-lactone(1-).
440550	-0.55836844 1.9743347 -1.051103 -2.760078 -0.93270093 -4.1439857 -0.63421905 0.8414576 -1.0110717 0.4860924 1.5958843 -4.1526465 0.29834813 0.15721288 -1.327085 -1.8948697 0.54987335 -0.56682086 -4.7005115 3.0515168 -1.6707065 -2.4945543 -0.8340709 -3.0127816 -1.3765224 0.15226305 0.4157521 2.0393136 -1.6216435 -3.2728183 -0.09240931 -1.2279888 0.8545922 3.7020829 1.7524908 2.0065024 -1.6323478 3.1551926 1.2636403 3.0742724 -0.97043514 1.0937846 -0.710775 -1.1831746 -3.540971 -0.56411123 -0.94100034 0.61692035 -0.7619015 2.516884 2.1167963 0.12195131 0.38730952 2.250483 1.4479808 0.18260136 0.85418534 -1.1768023 -0.46007556 -1.6911728 -1.2629616 -2.9760587 2.09046 4.369936 -2.3230052 1.351459 1.55014 1.2717693 1.061784 1.1998712 0.7242087 2.4430938 -2.8579745 0.4768148 -1.747241 -1.0553149 -2.646991 2.020883 0.24277806 3.4879239 -3.2078955 -2.286327 -0.7653894 2.3686814 2.0948129 -1.8186704 -0.71325606 1.4973723 2.8391807 -0.4257089 -1.2520622 1.306643 0.32403916 2.3381617 -0.06513141 1.0295177 0.8435194 -0.7774985 -0.33161527 -0.22052751 1.4026521 -0.036301255 -1.8684564 -2.3276696 -1.2854254 0.20974869 -0.6451875 -1.7320099 -0.67764443 2.030024 -1.1668459 -1.0904732 -3.5727115 0.15721829 0.33553484 -0.47574037 1.5646287 1.5488341 0.96504325 1.624501 1.3595692 0.54496175 -2.6683676 -0.703802 0.6240575 -2.858866 3.7537067 2.6278603 -0.4993566 0.29392928 3.7118034 0.053976357 -2.49781 2.449739 2.5496962 -0.08362322 -0.6027003 1.2646058 6.0008802 0.5038954 -1.2799587 0.115878806 -0.47756836 1.8414431 4.516687 -5.054122 -2.1791432 2.768087 -2.16641 1.4536768 1.1180658 -0.18855833 -3.9172447 1.867517 -0.1891532 1.4650549 3.331804 2.981923 3.8047972 -1.403209 -4.8507466 0.39616668 -0.81687915 -2.3112793 0.81032515 -3.164215 5.7252436 2.9912896 -2.848599 0.98911244 0.7984077 2.4761543 0.92589045 1.2022105 -0.082958624 -1.0034162 5.749973 3.2468753 -3.0320265 -4.427505 2.543264 -1.1233293 -2.8721786 0.7217589 3.1938493 1.474124 -2.9711244 0.49634025 1.8713645 2.302917 2.8939753 3.1746407 1.1948287 -2.6063766 -1.2295234 0.40588635 2.4989176 1.2821417 1.1890886 -0.80375004 -3.1972349 -0.14581431 1.2418602 2.5614245 0.039336648 -0.9204958 1.7804265 1.3912823 2.327485 2.2939732 0.32076982 0.50353014 -0.26363254 -1.8271108 1.6402895 0.54364043 -2.9003189 -0.23794165 3.264142 0.3693081 -0.51064885 1.7827995 -2.1955807 2.6417034 -5.645993 0.40569198 -1.4605308 2.0577912 -2.9305377 1.7311887 1.2865989 2.4445996 -3.110312 -2.5801632 0.95624685 1.5622588 2.334263 -0.35413423 -1.4285184 -0.94589835 0.5690466 0.56940854 -0.24850415 -0.282829 0.058186013 -2.522313 -0.46684712 -0.84844327 -2.2855241 -0.00044964254 2.465096 0.42731807 -1.129427 0.37913665 -0.20452523 0.8032205 2.328008 -2.4537077 0.14843208 -0.28090376 -0.1034089 -3.1164298 -0.4354253 -0.026243001 1.6816285 0.64221454 1.2781584 0.1477697 1.8985194 -1.6968274 -1.8895099 -0.35511827 2.8534417 2.084236 2.4048696 0.22089718 -0.5365348 -0.5265749 -0.2822508 -1.2255822 -4.223516 -0.0991354 -0.44951487 0.5555638 2.9715927 -0.89565176 1.3280399 -0.16469786 2.3084352 -0.9550696 4.80907 -0.6836568 3.2173414 -1.9931558 -0.7428754 -4.2492104 0.57545847 0.06631099 2.2343683 3.147057	L-glutamate methyl ester is a L-glutamyl ester that is the alpha-methyl ester derivative of L-glutamic acid. It is a dicarboxylic acid monoester, a methyl ester and a L-glutamyl ester.
70789017	-9.896311 26.030098 12.927679 -4.6900897 -1.9259725 -66.98849 7.2962313 -1.1181507 37.927486 14.9713545 1.7199022 -16.765848 -29.878119 17.071907 15.3372965 -7.6404533 18.246225 -28.564653 -78.93532 39.098972 -20.136288 -55.03644 -39.107067 -18.607824 -28.444145 8.66237 12.60007 22.777143 4.694064 -23.531725 9.331896 -10.855377 8.638359 31.306683 54.732826 3.6595948 -17.396013 36.07268 6.744711 1.7432466 -36.802483 17.247208 -2.5957127 2.2699845 -12.553886 -0.1378058 -3.2959025 24.83326 -8.2536955 69.08861 27.689758 -9.862474 33.743145 9.158417 50.326523 2.0468512 -10.133599 36.85879 -12.14662 -8.803049 18.727245 -26.078403 6.22127 23.420473 -23.244984 -0.2975675 19.643667 12.358664 -1.0354255 -24.040062 3.227856 16.206383 -38.737877 12.991766 -0.54988027 -20.006802 -56.684757 36.887783 -0.45229906 10.30662 -35.144978 -26.50634 -17.994665 11.625187 21.067314 -12.040512 29.700151 10.632327 30.471203 -9.558514 -4.1926317 -1.228373 -0.7717818 16.02434 -7.1483536 -9.822902 30.41355 7.6551833 -3.382959 -13.378182 34.402416 -3.6923635 -47.69114 -5.6191325 28.483446 10.89997 -8.580227 4.8729076 5.152032 20.943062 -25.285906 17.49888 8.911274 -5.551853 49.989384 -31.677685 -15.367197 20.100586 35.140186 27.525919 28.573706 12.038877 -38.92885 -12.832351 25.532581 -63.75365 54.615025 31.895405 -40.44602 28.722294 0.89657414 18.478718 -47.75008 56.387386 72.70818 11.783929 14.504954 -10.738385 59.564644 45.43566 -25.796833 -2.2901464 10.449681 17.928196 73.97051 -33.033455 -25.401764 55.775333 -40.0508 6.3498697 24.851376 16.14821 -36.06939 14.71547 4.3967643 18.888273 62.75733 36.130924 67.128654 -15.639454 -63.29619 0.29045185 -31.93358 -3.0106828 18.219448 -10.35527 92.9723 25.692013 -39.669853 1.4441091 26.208809 37.251537 30.499168 -8.642701 -12.149369 2.207009 52.023655 48.28581 -12.995974 -8.941123 -34.115574 5.1507955 -35.543392 5.2466207 6.085362 -8.701304 7.2320585 -24.30512 14.142581 -1.591892 25.715117 19.420681 10.810157 18.999859 4.6790648 25.166712 10.693478 4.9148107 8.888366 6.9979525 0.005629115 -3.762987 19.158556 44.82843 18.377867 -4.329062 -3.8483908 -0.034388885 -0.4016855 26.206982 10.496527 -9.036699 -24.1614 -11.45057 -14.010326 28.88862 -10.827467 -1.9969534 19.59794 -17.503916 -5.4643803 1.2794411 -5.974431 34.419582 -19.240337 -29.790844 -32.47258 15.5295925 10.64284 20.513504 0.54323465 9.476158 6.5469117 2.4208279 -4.0479193 3.7099144 34.43425 -1.5125031 -48.89287 -24.717178 -7.4962764 -2.5724173 -1.8211002 -9.821372 29.080929 5.255689 3.5912821 -23.114775 -11.459744 -5.423717 15.069737 12.181145 -19.908932 20.438354 19.088902 26.442507 2.490055 -47.447563 -20.244616 11.931981 -22.14643 -23.411037 8.322222 -4.6757793 7.2199893 -13.384564 24.178322 19.322405 36.01531 -11.333683 4.553958 3.64406 2.8045163 4.681564 51.6564 47.394947 -7.8596582 -23.181242 23.693666 22.081684 -0.8487335 -6.2662034 9.227913 2.4355173 34.07368 -30.091919 -20.099588 -10.713261 40.77992 9.822126 22.438559 -25.317408 61.80102 -8.527181 12.862461 -55.178955 -10.687785 -13.237014 30.169409 16.117159	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a branched amino octasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->6) a further alpha-D-mannosyl residue. It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.
86290023	1.2427942 2.0069203 0.59732544 -2.884755 0.72771275 -3.8952477 -2.6368344 2.7066963 -2.3847485 3.7488062 5.915569 -4.278542 0.46255642 1.0693507 1.8445656 -3.98234 -0.12282947 2.3687923 -7.4251857 1.2892977 -3.721943 -2.0615907 -0.0032487623 -6.1367807 -1.9414673 1.5211487 0.049560003 6.2429385 -5.0647473 -2.6720252 -0.9618902 -2.9995906 -1.7489998 4.1844144 5.2115326 3.7191641 -2.4814396 7.183154 -1.8417853 0.89585024 0.13481328 -4.06205 0.40282512 0.2328161 -5.178725 1.1067158 1.5664614 -0.15420789 -1.7268566 4.2913823 4.0540643 2.1344519 5.1772375 3.8912568 0.24656901 -2.3829942 -1.9986637 -0.028037556 -0.6669259 -3.171832 0.5892383 -4.413209 -0.8298713 5.0749516 0.84710914 0.89192075 0.9112749 -1.3575873 2.8416083 -2.060203 1.8261501 -2.4406385 -2.0241284 1.4686233 -1.9520713 -0.14817578 -3.3600566 5.8949714 3.2717547 2.3930368 -1.8067648 -0.9300866 -0.16254058 4.1422324 -0.013758071 -0.5857465 -1.2406014 1.7775029 7.283525 -2.96119 1.2606596 2.6198676 1.6644751 -0.68093187 -0.9193898 -0.31797135 3.5899942 -1.4361613 2.1785166 3.8041468 0.21012947 2.4422355 -4.053158 0.79329026 -3.6446147 2.9309204 0.045133486 -1.8614907 2.6096392 4.181173 -6.600408 1.9648002 -3.9489388 -2.1739419 1.2397976 1.5068096 -1.5376076 2.8522902 2.2964828 7.242035 8.187536 0.84287983 -2.173131 -2.1790612 4.037001 -9.187339 5.8845153 4.632108 -0.75524765 4.9322777 5.924039 -4.9145923 -1.9506164 3.1817424 3.2792666 -1.1678264 4.6934905 -0.1824157 6.235629 2.3559449 -4.3024244 0.8788518 -0.24434628 1.0707774 7.1290765 -6.5167084 -3.0468245 6.4558897 -3.9558246 -0.48812246 1.4304379 -1.5877544 -2.190968 -0.4737965 -1.1857598 2.0841496 1.8472815 3.6829793 7.3377967 -0.2567399 -5.636724 1.8068392 -3.8267953 -1.1970757 4.78828 -0.7827664 2.5472608 4.4598227 -4.2208767 3.0092676 4.5375795 5.556349 0.73024416 0.5010878 -1.4129862 0.6611913 8.263152 4.297814 -3.9816675 -5.20432 -0.4192661 4.4976635 -2.8593845 0.20154463 3.532305 3.2238162 -0.8552362 0.38090593 2.7793972 3.9120646 1.638228 8.01934 0.46824476 1.1235079 -0.28006816 -0.2400068 3.142172 2.8915646 1.9248731 0.95365393 -3.5385852 -2.5945592 3.7471185 3.1933622 2.0339847 -1.5707387 -0.61310726 -0.74140644 0.8715315 1.9893056 -4.647675 -0.33134416 1.2213687 -4.6373253 1.2607263 -1.1717464 -0.85533273 -2.9125292 2.1081955 -2.0078397 -3.1199894 3.5964952 -4.3724303 2.7456305 -7.8199606 -0.28654313 -2.6970394 0.5082991 -1.214058 3.0165198 0.97074467 3.2394683 -0.6635213 -1.3308427 0.78527176 -0.010410603 6.3337803 -0.94022083 -4.7121525 -2.1034656 -0.14732891 -1.7681434 1.6507792 -1.5246606 0.42868462 2.9492776 2.991897 -1.7912303 -2.5951934 4.338477 2.447847 0.7381797 1.1453028 1.1030426 -0.21900289 -2.123995 3.5134213 -3.9764397 -3.0234516 -2.935437 2.3296273 -3.0241213 -0.5178593 -1.7733763 2.9125335 -1.0380386 0.98047537 -0.6410861 3.2986403 0.44745564 -1.75948 -3.1231785 0.66600466 3.6233296 2.5956519 5.4661856 -0.20151663 -1.7767097 5.5055 -2.9531262 -4.2043743 0.02213183 -3.2963755 1.1454456 7.204508 0.50479305 2.7091255 -2.3312144 5.5767303 4.435015 5.663811 0.0867967 4.3934975 -1.4057605 2.552802 -2.6455095 0.8165201 0.75769013 2.7632737 2.4917886	(3Z)-dec-3-en-1-yl sulfate is an organosulfate oxoanion that is the conjugate base of (3Z)-dec-3-en-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3Z)-dec-3-en-1-yl hydrogen sulfate.
122391343	4.4648733 8.454021 2.2808583 -4.431904 -2.9774 -7.054677 -6.365568 0.4981799 -9.4366255 9.247826 14.045628 -5.8197756 3.9155982 2.8369012 2.847262 -4.9044223 5.991748 5.390877 -13.098762 3.835748 -0.968823 -2.707074 -1.9079065 -8.083316 -6.5010357 6.4850526 2.4637105 12.654749 -2.981086 -6.857688 -0.52694964 -7.17948 -3.962172 4.9376616 16.280804 6.1423435 0.035237774 9.411271 -0.034416843 5.1688433 1.0669794 -8.506132 -1.4750929 -1.0280874 -7.9123354 3.310659 0.22610573 1.7490559 -3.5258543 5.592298 9.679613 4.4859085 8.88723 6.455293 4.5857153 -5.153067 -2.2981381 0.91246766 -0.69322616 -3.788152 1.2560655 -9.1162 -2.4312906 11.74282 1.9536258 0.36420193 3.5207815 0.55542743 5.6703205 -13.000143 4.607837 -1.8655007 -4.5949073 0.37459135 -0.61238205 3.3212345 -4.953769 9.460213 3.173336 1.9897777 -3.5160444 0.1748778 2.8872833 10.468537 2.5347962 -0.24853024 -1.3432286 -0.36653775 8.417789 -9.462537 2.1381166 4.024135 8.302482 -3.1945865 -4.2697253 -1.3357131 -0.2676395 1.8529882 1.5190865 1.6695695 4.3905964 -0.198824 -6.57411 -0.55710304 -6.8010855 6.4235477 -0.1694874 -0.58798337 4.8185234 7.30601 -5.1207733 1.1102192 -11.182492 -5.754355 0.51365316 2.2820911 -8.279503 7.1934185 8.1932335 9.380969 15.536807 -0.30430534 3.8730145 0.40704757 11.131369 -21.70923 11.347687 13.940036 -7.018015 12.0345125 9.854246 -8.024014 -5.575491 3.9852514 10.38681 -3.1680238 5.60305 -0.34641293 12.061849 6.6638346 -1.9460971 -0.7072846 4.101283 6.101392 10.397781 -13.890176 -3.260718 11.450131 -8.649161 -1.7850246 -0.63867027 -1.5680753 -12.462637 0.9508926 -2.275625 1.861064 0.9244268 8.373288 15.184454 -4.662483 -13.451752 6.442332 -1.5519568 -5.51209 10.044126 -0.22786872 4.0400276 11.614886 -4.8114142 5.2441754 0.019527167 7.066537 0.5413976 3.811946 -0.10895318 2.3850486 11.750898 3.561514 -4.335044 -2.6419437 -0.26962367 4.423978 -5.0987105 -0.20682816 7.2320833 0.6448753 -3.7391837 -2.6323683 4.3035235 6.303556 2.2677276 10.061372 0.9934127 -0.23047328 2.1208336 7.60146 6.7513423 3.7337875 5.893867 3.2488942 0.50529826 1.7115227 2.8889592 1.7386935 5.2376294 -5.2740583 0.80652833 -6.3926864 2.0483644 -2.5973058 -3.4187968 2.247169 6.6228065 -10.399466 4.0287514 -3.1268456 2.676785 -8.454092 4.934191 -4.799175 -3.8409 9.000465 -6.5552616 4.5037274 -15.857939 3.9075785 -9.67168 -2.7995856 -4.8468704 4.811621 6.1384077 1.0549777 -0.07621348 -5.172719 3.3830519 0.52159166 12.2963505 -4.284408 -9.919829 -7.8421397 -2.3424077 -2.0180511 0.351018 -3.050156 0.21729413 4.7432137 -2.4642272 0.3757106 -4.578362 11.972783 10.704852 3.0089808 -2.500545 2.533396 6.2498083 -3.8156466 10.673357 -3.428893 -10.928029 -6.601477 4.553928 -5.4732013 -3.8188016 -3.975974 1.52366 1.8784702 8.103442 -3.499051 9.984592 -2.5381339 -6.2466345 -1.1070478 1.5814006 2.455513 -0.52709204 14.135332 1.1660275 1.7912655 7.721642 -4.8680725 -7.063555 7.272928 -3.2689297 2.2443073 7.535143 7.170511 0.008761704 -6.269748 8.695251 7.8400207 4.8497972 1.1048731 6.8678193 -1.1571189 5.0259075 -1.8208419 2.0487225 1.2840939 1.072294 1.8474233	(4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoic acid.
57339292	-0.67105794 4.0243917 3.8445837 -2.6034236 -1.541854 -12.8465395 0.26869714 1.1968907 3.479955 2.67898 1.9185749 -4.407215 -4.6524663 1.6749127 0.25009206 -2.9177341 0.14391363 -3.2423718 -11.568855 6.06526 -7.179366 -8.74373 -6.1950665 -5.141761 -4.32274 2.5684476 2.1380424 4.0964975 0.21206607 -4.6204176 -0.44476515 -4.8956966 0.999189 5.355947 9.324708 0.52354145 -2.692662 6.4554596 0.6490725 4.031862 -6.657912 -0.5841766 -0.96968484 1.0540735 -3.1068208 1.0574284 0.2441219 2.797846 -1.8277149 9.682268 7.1259236 -1.177857 5.606139 1.9593235 7.741748 -0.3139041 -0.13554251 2.5613084 -3.1355307 -0.67597854 1.653089 -3.812339 0.56498927 2.5153916 -3.7429361 0.83813846 3.2546637 1.7139187 1.1451577 -4.3675895 1.7441069 4.3163066 -6.2065663 0.5495743 -3.095085 -3.2607293 -8.673317 3.9357047 -1.8354229 2.659059 -5.758544 -6.307108 -3.4594615 1.4284663 3.1896188 -3.121282 3.2842972 4.4871273 2.5245936 0.4158007 -0.85169214 0.7482256 -1.2264388 2.0666974 -3.3440359 -0.8924882 3.4656625 0.70287395 -1.4299512 -2.5802073 5.7081127 -0.47968054 -7.092393 -2.652566 1.998677 0.34359947 -0.5680483 -0.5013586 0.5896983 2.3239057 -4.094232 0.5741757 0.055867463 0.2651549 8.746474 -4.462385 0.13887799 1.0017872 6.133504 3.7295387 7.425599 -0.11757843 -7.3154116 -2.6557336 1.8438572 -9.891394 9.550828 6.762881 -5.6479464 2.2551017 2.52813 1.5979383 -6.6605434 7.212248 10.489442 2.528303 3.6160247 -2.1898005 10.982059 4.809425 -3.8829055 -0.5227022 1.9489442 5.1798143 12.805681 -4.753434 -1.8796415 8.500044 -4.716978 1.5252357 4.4929814 2.8186011 -7.208451 -0.4442653 0.7085786 3.7901568 10.657231 4.6510434 9.150987 -1.678524 -10.883286 1.7494949 -3.0187361 -3.1817644 2.9258168 -5.665771 13.707917 4.1486893 -6.2909026 2.2488852 2.7167368 6.0394144 4.015336 -1.190575 -0.5592945 -0.6883398 8.014857 6.8136516 -0.4469496 -4.9938107 -1.2967656 0.9578543 -5.8270044 0.6165862 1.2195071 -2.6500645 -0.83049643 -2.6575563 3.7462971 2.2513835 6.2818503 6.315709 1.013519 2.928117 -3.9505785 4.0312777 2.0690496 1.4056194 1.4718833 -0.17647876 -3.655955 -0.26351398 3.8038263 8.085295 2.3078296 -1.0897021 0.4903018 1.0750073 1.522762 5.2921767 0.3733207 -2.3963263 -4.108725 -1.9847128 -1.0819844 2.369866 -3.4016464 -1.1821725 3.33001 -2.2051365 -1.1149069 0.45376208 -1.5420959 5.7686076 -5.0441666 -4.6885333 -4.8083124 1.2728311 -1.5743904 3.1533 -0.2817479 2.4945266 -0.9014042 0.8443141 1.1938787 -0.79471785 7.1266055 -1.1114613 -5.7376995 -1.2197441 1.1172131 -1.0698084 -1.906982 -2.4944098 5.5151277 -0.6410145 -1.0136843 -0.97248137 -3.477095 -0.8835983 4.703653 2.576496 -3.3630128 4.281527 2.6296086 3.9537423 2.2068367 -8.993021 -1.2295218 1.5474286 -1.3873346 -4.171048 2.704364 -1.3769042 1.3271835 -0.31804997 3.2493615 2.1730728 5.909225 -1.6554351 -0.9389242 1.3675116 3.252011 2.8085876 9.004818 6.1319466 1.815972 -4.3130894 0.10651553 1.658576 -0.62516665 -1.8163899 -1.0772376 -0.74664736 6.5712214 -4.176824 -2.187961 -2.2581131 5.8611984 0.98139447 6.7106466 -2.1948946 8.765708 -3.9656432 0.7757385 -8.969556 -2.4549987 -1.9103501 6.49644 2.4531438	(S)-malyl alpha-D-glucosaminide(1-) is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of (S)-malyl alpha-D-glucosaminide; major species at pH 7.3. It is an organic molecular entity and a carbohydrate acid derivative anion.
5281255	-0.6154947 3.6331854 -2.2773943 -5.761156 -0.55511576 -8.746773 -5.664166 3.5381553 -3.947125 3.8005946 10.015322 -7.931574 5.1874495 8.397758 6.6246595 -2.0741236 4.955187 0.20914832 -12.003946 2.3856022 -2.7849274 -5.8870554 0.460366 -10.058216 0.5635176 -2.9182765 3.3050346 12.097001 -4.076372 -3.1672733 -1.7585077 -2.041625 3.4691029 2.157692 3.083941 5.185305 4.094166 2.282788 1.4358653 -0.3585584 0.49436498 0.9078841 0.7217734 -7.5992045 -1.2982608 -0.9794826 6.84128 -3.5076404 -0.051720776 5.477944 7.581923 0.5815977 2.734395 5.445026 -1.1003952 0.29034615 -7.11938 -4.3549366 -2.3404136 -1.964927 -1.1787721 -1.245034 -0.8693373 3.378167 -2.8415189 2.0951731 1.3906337 0.35660735 0.64078265 2.4504485 4.3845153 0.74353176 -4.546363 1.3908297 -3.309779 -3.5410085 -8.568075 7.6746035 8.67438 5.5979757 -0.0015613213 -4.1954846 -0.8716702 0.44966626 0.21386814 -2.102811 -2.045697 -3.5528154 7.5589175 -2.293171 -1.2790191 -5.744329 2.8135827 1.3651843 0.75497115 0.3301168 3.0255225 -0.665261 -7.3833847 -0.8344425 1.5979443 -5.7271113 -8.077301 -3.3396194 3.3655264 2.8960302 -1.0228101 -4.031252 3.421737 -1.4347546 -3.1680071 -2.758587 -6.5868015 -3.378389 5.1188016 -4.9720583 1.8118193 2.2551932 2.4118035 9.001177 3.9244683 -0.8353031 -0.60335493 -2.0233982 7.5431733 -8.606112 5.134434 7.017894 -2.8674526 2.8839731 4.085332 0.09710023 -10.457301 1.2427483 8.328143 3.7656128 -2.9238493 -4.175099 7.610653 8.096321 -3.0017579 -0.5682089 -1.7065885 5.5562954 9.542538 -13.13044 -2.2379184 1.1280217 -7.9514184 1.2809231 5.4346004 -3.8354642 -14.669306 4.2682977 -0.6622775 0.70895994 3.942318 2.9748073 3.2461677 -8.523445 -5.123963 1.400298 0.07311681 -4.9567623 7.1724057 -2.364949 9.321156 7.0942116 -4.452406 -4.3895874 -0.2794936 4.855591 5.7186985 0.94901747 0.042067178 -1.9852366 7.0582175 1.8276331 -5.7537885 0.77936876 6.784085 -3.000483 -10.286103 -3.507416 4.8364215 -1.3442478 -8.242542 1.0716777 -2.079605 1.31127 6.5537653 1.8870164 2.2488375 -1.2237973 -3.9192815 1.196017 7.6444035 -1.9709786 0.3275779 0.41144466 1.3125775 -8.096612 2.6675618 3.6091115 -0.978457 -1.6242476 1.7068102 -4.4269934 7.4641833 1.0641096 -3.163191 6.9136486 2.6690214 -2.7027926 5.386704 0.7422026 -0.52188593 0.63761103 0.84472644 -3.6453142 1.7800344 -2.900774 -8.700758 0.28826916 -8.240868 2.7358181 4.036073 -0.601794 0.92455876 -2.1428869 4.075379 8.917599 0.57770324 -3.482213 -2.6192749 -0.24888681 -3.1375067 -1.8000677 -1.9040934 -4.4532714 -0.05530148 -2.3663628 -2.0200045 -1.1377777 0.36822712 -0.19137162 0.9889914 0.80783534 -3.743187 4.598074 1.8449458 6.2729445 1.4078679 0.6113183 -3.868491 -2.8468812 4.018644 -5.709912 0.22022113 -5.621588 -0.65919983 -7.2696176 -7.0222917 1.949421 -7.5544605 2.5863895 2.1149879 3.208001 2.2843 3.293384 1.9484749 -2.9606478 1.3254914 10.469254 5.1813736 -2.1080396 3.3076627 7.517904 2.5257983 -0.1256429 -11.177407 -1.7072623 -5.9883404 5.0914774 4.1991405 -4.138555 4.3142076 -0.26451084 7.054027 3.041866 3.1646578 2.1624434 5.5635476 -0.3801304 0.60653484 -5.067579 3.3154058 -0.45141947 2.9087396 3.580902	Isobavachalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'. It has a role as an antibacterial agent, a platelet aggregation inhibitor and a metabolite. It is a polyphenol and a member of chalcones. It derives from a trans-chalcone.
123692	6.6788216 6.8589797 -3.090143 -2.6672833 -2.449174 0.64428353 -7.8929954 2.1087167 -7.0998077 4.67718 6.47786 -5.6534066 -0.33712128 8.325373 0.8188135 0.5569199 7.1172667 2.1428845 -1.4619261 3.627156 -4.1526413 2.612951 -6.161997 -2.4493167 -2.6528563 0.9608829 -0.7192906 9.13085 -1.5690861 -2.9831843 1.3211169 1.929745 0.5126926 4.2796335 5.0407825 -2.0314658 1.968243 -0.3241185 -0.6014794 -1.1918612 -5.955652 1.2674859 9.570756 -0.69842774 -0.8041928 0.92517173 6.4629974 -6.2087426 -4.9152684 -1.1952195 5.666934 -0.96216685 -0.9442146 -0.59465116 -4.2733335 4.34061 -1.7257911 1.2814732 -4.743047 -0.24097426 5.05026 -3.6752455 -2.906036 6.2935324 -0.74715894 2.0214493 -3.0135968 1.9174638 0.49712807 -1.1249393 -1.5839099 2.104707 -0.10004908 -2.8865712 1.3825647 -2.4382231 0.35477746 11.664689 5.9411826 6.052456 -2.9603515 -4.8900194 0.4177938 5.948814 2.33561 -4.423453 1.4360354 -4.301719 13.650147 -5.242014 0.0042850934 -6.6861453 -4.535814 3.346899 -3.1435223 7.608283 -4.227513 -2.2009506 -6.780463 2.1731396 -1.2677972 -9.894346 -5.9122753 -0.8162244 3.8830018 2.5244365 -3.7174897 -6.0920672 -2.109493 4.274507 -2.5046732 0.13571906 0.38627967 -0.45614222 8.398768 -4.622307 1.1143341 -1.4845269 3.0641801 7.2097583 -1.149067 0.3086728 -4.9737115 -0.7521645 7.717043 -7.00476 6.349033 3.6691978 2.2944427 4.4747343 2.2130644 2.1431258 -12.193521 4.894541 8.13968 1.7759382 2.1116056 -2.8714685 0.4123243 4.533719 -1.0733365 0.77922124 3.2334273 5.718706 3.9805412 -1.9051156 -5.7626176 7.2563725 -1.2945837 2.8784666 1.321785 -2.1224804 -4.911253 1.3418144 -1.6366104 -2.232747 0.8835943 0.9521714 1.9066254 -6.177874 -0.17373855 -1.7249937 -10.254686 -2.803748 -3.3722503 -5.4785113 9.69822 4.439341 -0.3194848 -3.9353964 -4.4893756 -2.2939463 4.7540116 -1.5028951 1.3217102 -1.0632186 -2.4274008 1.3443353 -6.4449015 2.0807662 4.9352565 0.9620087 -6.1005635 0.79201794 5.0959845 -0.17248596 -1.3123674 1.6011255 -4.7172747 1.2112026 8.938871 0.6417645 5.5344944 -4.108744 -5.3629036 -0.5086382 2.8052344 -2.4881666 -0.6778305 1.7160923 6.959445 -3.6998158 2.4402206 4.0340686 3.835024 4.799537 3.0091612 -2.0733488 1.545023 7.216405 1.7240319 0.79141545 -0.7826179 2.0038621 7.336878 0.26178622 0.111659326 -4.9488964 -2.9905546 2.5099037 7.5981946 -8.144506 -4.203373 -8.601591 -3.0925627 -3.760991 1.6159142 -3.9179363 -0.095611125 0.86808217 -3.1489456 1.5415972 4.7552185 -0.16260004 0.22488111 3.5577114 -3.7887123 1.7937917 2.4040248 -4.7240124 -2.3604712 -7.9428005 -7.8564754 1.3359088 -7.4670224 -0.73018897 4.101383 3.1140392 -5.958687 1.2243595 4.6773024 5.333629 7.0149965 -0.5035671 -3.5771074 4.7406917 3.7142022 -4.1328073 0.75777686 -9.332881 -6.201688 2.037294 -6.3432794 4.408162 -6.711991 -3.7576044 -3.1169176 -2.1340246 5.1035137 7.376246 0.99539304 0.28549093 -1.0043068 8.170407 8.709707 -6.872472 -2.5350347 0.8235662 -5.3036027 -5.2530303 -8.319126 -7.2760444 -6.609757 4.161495 1.1282226 -5.4773736 -0.39532432 -3.08667 3.299623 1.3554373 1.5479169 -0.10972326 4.997096 1.4127276 0.5423155 -6.121497 0.8652076 -1.0047944 -2.5631545 3.952403	1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine is a tertiary amino compound that consists of cyclohexane having piperidin-1-yl and benzothiophen-2-yl groups attached at position 1. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of phencyclidine (PCP) and similar to that of cocaine. It has a role as a dopamine uptake inhibitor. It is a member of 1-benzothiophenes, a member of piperidines and a tertiary amino compound. It is a conjugate base of a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+).
25200966	-2.1212244 2.5201104 -0.0757166 -3.3530588 -1.0049903 -6.400287 -4.165576 2.3004186 -2.8928235 2.8450234 5.4998198 -4.938141 2.8026614 4.7159753 3.0017579 -2.8920372 0.26748368 1.0704411 -8.302299 1.2000403 -4.854892 -4.29149 -3.171208 -6.872282 -0.38701198 -0.7115358 1.2748669 7.045596 -2.384235 -3.3492782 -2.1385899 -3.8355389 2.3422046 0.28668737 3.2551212 3.0326736 1.6949054 2.6975944 0.5816843 2.4850497 0.2909768 -2.6525798 0.52953315 -3.7564435 -3.054168 -0.5278744 4.426024 -0.12767577 -1.6553859 4.729675 7.1193013 -0.9776635 4.3762574 4.730996 1.4813813 -2.6569624 -1.3103306 -5.0781803 -4.6452303 -1.6814343 -0.82600045 -0.4760831 0.6439214 2.4287775 -3.8965304 3.6615925 -0.4112377 -1.3399509 1.8767087 1.2748547 1.0867628 4.0260215 -3.9222612 -1.2463174 -2.7800028 0.6763238 -5.405404 2.1941426 3.4136727 4.9580145 -0.8677782 -1.4837196 -0.31746152 1.5125198 -0.26200944 -1.1641414 3.1147852 -0.5807429 2.224526 1.1544802 -1.0779254 0.00941158 0.5951208 0.24393357 -1.5535852 1.479762 0.901024 0.53702307 -5.4776635 -2.076489 -0.38103893 -1.9210174 -6.437798 -3.8238633 1.9994045 -0.2557221 2.3716455 -4.3254924 1.3506045 1.4014838 -0.47882244 -4.751834 -5.0058556 -0.9345596 4.6481466 -4.244138 4.3705773 1.4195321 4.1312175 6.5299373 3.794112 -0.77960825 -1.6385117 0.4897119 4.0132174 -6.939921 5.102055 6.462518 0.88072294 2.8503664 7.6343794 -0.07530931 -8.400802 3.558036 6.6371517 2.194067 -1.2364838 -3.7710197 7.7282667 6.5320554 -4.065168 -1.1270754 0.47098953 7.1774898 8.481014 -9.000307 1.031926 0.7802385 -7.154854 2.894296 2.322453 0.006767899 -13.236754 0.858565 1.1105101 -0.89848346 5.627318 2.5649955 3.9847097 -5.299456 -5.1766376 2.7151399 -1.0852318 -7.583601 3.9876876 -5.925083 4.8019257 3.8913958 -3.882985 0.6553349 -1.2761805 4.111681 3.0071177 -1.505858 1.1408803 -3.2860928 5.8756094 3.4464483 -3.1906157 -5.516414 8.312487 -0.16139594 -4.7354183 -1.5065985 5.5857635 -2.0038722 -6.9037333 2.7863243 0.28606308 1.7413973 6.816948 4.8653884 0.31986707 -2.1740143 -5.5780983 1.2727392 2.6053965 -0.26947388 -0.08942492 -0.3497453 -0.35562024 -6.3124185 2.686181 1.7990904 -0.7192574 0.46507442 2.5160775 -2.4366431 4.8036838 3.231557 -3.3082263 5.0070457 0.2138049 -1.8003614 4.8115315 0.96433 -2.4420166 1.4683958 0.7301582 -2.2474306 1.2200729 -0.25553212 -4.4453216 0.124621645 -8.471311 1.164697 1.5474145 -2.4159174 0.36801633 0.13050473 0.022140652 5.6781754 -0.7917759 -2.924037 1.6053658 -1.0511137 0.79079276 -1.5782559 0.2767476 -0.22621822 2.9256618 -2.0117788 -2.4947658 -2.5402064 0.53104115 -2.2054734 0.65745103 2.3165247 -3.9194682 5.1026917 2.2989902 4.325584 1.1369318 1.242726 -4.0444317 -1.1522486 3.9715354 -8.127695 2.4512737 -3.904022 -0.5261723 -4.734412 -3.5638967 1.1422399 -4.4412484 2.4773169 2.134929 2.4467096 3.8145554 1.1271787 -0.18235856 -0.88759446 1.7001054 9.290842 7.6880503 -2.3751006 4.312155 3.5020318 -1.2150625 -2.791366 -6.4196196 -2.3404722 -8.0749235 2.9899023 4.8774257 -4.1702538 1.8004233 0.8537178 6.8581753 0.24881029 6.756817 3.3670042 5.6994123 -2.940087 0.12657191 -2.9644089 0.020272136 1.3317955 3.5418594 3.105811	4-(3-methylbut-2-enyl)-L-tryptophan zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-(3-methylbut-2-enyl)-L-tryptophan; major species at pH 7.3. It is a tautomer of a 4-(3-methylbut-2-enyl)-L-tryptophan.
91611	-2.8624816 2.448292 -3.9194925 0.7795788 -2.012757 -1.9599261 0.47404325 4.071352 4.140108 -2.7600553 0.7438912 -5.4564586 0.16227868 10.556685 -0.7129594 -2.8950632 3.0719957 1.5486529 -7.3002167 3.9662366 -3.9546018 -0.8527889 -1.6235871 -1.3419954 -2.4686818 -3.231834 0.09697689 3.5022092 -0.9921309 -4.368176 -0.6253446 -1.3118808 3.434131 4.7580547 3.8646617 2.601062 2.2789032 -0.6176167 -1.3686671 -1.074937 2.6409614 1.7046826 -0.98762107 -3.743734 -3.556424 1.2171257 2.9772346 -0.28045404 3.4324734 -1.8577259 3.6795964 -1.9881581 -0.78822166 3.0338554 -2.6993055 -3.290126 -0.467925 -5.373762 -4.926018 -1.764693 -0.97596353 2.3386383 0.11171399 2.0496027 -2.867681 1.9377147 -0.48698327 5.5659947 0.24400556 0.41136783 0.9315798 -1.0181327 -2.3053892 -1.5702595 -1.792814 -2.7099288 -2.5809762 4.523546 5.0331583 5.1339846 -0.26346195 -4.745285 1.1821637 4.2637773 -2.6127393 -0.21636632 2.2753727 0.75902873 3.3343024 -5.2832327 -2.3795629 -1.3090203 1.9838829 0.3209823 -2.1377919 3.9597576 0.3551733 -1.0258191 -0.6994072 0.95653176 -1.6571636 -1.5479519 -5.0459113 0.74702096 2.9429545 -0.2721154 4.3719463 -0.90349305 -3.580782 3.069305 -1.84512 -1.485635 -1.9356089 -3.098312 4.8258977 -1.5543388 2.1178699 -0.03586626 3.315634 3.882381 2.0245984 -1.5763371 -5.9137917 -1.2611241 2.855124 -2.35064 6.7527237 2.3415577 1.2899404 4.047903 4.1531515 -0.51623964 -6.6621356 2.9693785 8.356157 0.5775968 3.8056796 -0.08983372 3.491625 7.1574035 1.2883571 -2.0975049 1.2638326 3.6423504 7.1990943 1.7096845 -2.3076708 5.118638 -2.320662 -2.3412907 4.1554756 -0.20227721 -11.130626 -0.49927613 -1.8198798 -2.9085855 3.886161 1.3319602 1.0618961 -3.907161 -1.3835443 1.4539679 -8.457802 -1.0214144 1.6085184 -6.7111874 7.3497505 2.9310055 -3.8095028 -2.7840886 -0.2467249 0.80219525 5.484542 -1.3816094 1.8819054 -2.4219317 2.3608308 1.684696 0.5646226 3.6471763 2.0583272 -1.4198833 -0.8773448 -0.8226987 3.3287237 -5.4456406 -2.8919942 4.675563 0.8573408 -1.5760863 6.7024016 1.3413401 0.49498442 -1.7680748 -1.3138435 1.2487553 0.65248704 -3.0732331 -2.058229 0.85376287 3.0059373 -4.079356 1.1908027 0.74679226 1.6052926 4.596395 2.6178339 -3.9832983 3.995384 0.866961 2.1423771 3.386343 1.6761651 5.7721257 3.0847313 1.4136008 1.1150943 3.1184227 -4.192151 -0.57473534 0.3002699 -8.643097 -3.1568315 -2.9877028 -3.7331731 -1.3334033 1.75917 -5.072542 -0.37826616 -4.448852 0.07902548 2.9853256 -0.22065571 0.52459264 -1.6785116 -1.9043803 0.78503466 -0.09784668 1.3404093 0.75194776 1.3443063 -8.098306 -5.20366 -0.4763423 1.2390931 -0.7076888 3.9319267 0.6378554 -2.327035 0.17910117 5.208339 1.8789841 2.731028 1.5988617 -3.2226408 1.5891346 2.1674519 -3.1099596 0.8039348 -2.3834133 0.36230212 -2.8467307 -6.2055974 2.2915065 -4.619388 1.0178125 -1.1134427 1.0265424 0.9789802 0.7740406 3.9534278 -2.6500826 -0.6513268 4.5635586 3.8499613 -0.4076639 2.208373 1.8680165 -1.3172963 -3.6995893 -5.06922 -0.92035437 -3.8389928 3.1964464 2.2558687 -1.3471119 -1.9665757 0.7915808 1.6793737 0.30134773 -0.5237881 -1.8974638 7.2106047 -4.345855 -0.19775945 -2.6341555 -0.81091464 1.2474362 1.1209381 0.13832015	1,7-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-1 and N-7. It is a metabolite of caffeine and is often found in human urine samples. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,7-dimethylurate anion.
132472310	5.95736 10.479543 1.3040929 -7.020744 -2.9311593 -11.346479 -5.6759896 2.290263 -10.914067 8.817707 14.499919 -9.369768 5.48631 6.660117 4.274253 -5.5927634 6.282561 5.891747 -16.547104 7.136833 -4.7238216 -4.8560033 -2.3223336 -10.837078 -7.925625 7.348963 6.4027014 16.898848 -7.327303 -7.350108 -2.932092 -5.3324733 -4.669316 6.78718 15.604575 9.528642 -0.53361773 7.8293576 0.24054994 6.278914 1.1513658 -7.4863157 -0.694862 -0.49245256 -9.603828 2.84946 -1.1447626 1.0493891 -3.5879197 2.606801 8.276986 6.526007 5.4240007 6.1392903 2.2213864 -4.2865243 -3.4426863 2.2716036 2.389092 -6.254125 0.8312429 -9.845974 -1.8325335 11.312007 2.585836 -1.4377553 3.3349185 1.658143 6.820684 -12.290642 8.179973 -0.018644035 -7.323202 2.5684495 -1.1154281 2.1377769 -8.877103 9.936753 2.6884491 5.7627153 -4.7900453 -0.6169109 1.6510227 12.531839 2.8038988 -2.4004273 -4.2436595 -0.7669382 11.191359 -6.4054937 4.359204 3.036301 8.765414 -2.132859 -2.5439343 1.4889048 -1.483121 0.01510576 -0.39391226 2.8701475 5.2472954 0.47834682 -7.3425274 -3.1747932 -6.4878983 7.399107 -4.139354 1.2791849 5.090034 9.446485 -8.118999 -0.99317265 -13.573906 -6.184115 -1.3448206 2.24816 -8.842589 7.4720902 6.151042 11.264055 15.364763 0.17228079 2.7629044 2.2497792 10.335536 -21.627136 11.444429 13.838736 -6.8156333 9.494653 10.340626 -6.5987253 -4.8359447 2.4755843 9.002439 -7.6442056 2.173491 1.9688593 14.473728 4.0270166 -4.2614183 0.8239347 6.334561 7.1293354 11.059681 -16.136244 -5.4573913 8.883042 -6.856192 -2.0539806 -1.2426677 -2.6408813 -10.977288 3.4288535 -0.3694483 1.0681201 -1.1856946 11.7165365 16.262238 -1.8101534 -12.234481 8.89982 0.12557206 -6.3447585 8.956908 0.7857562 5.0734444 11.751175 -3.6603956 5.221714 -0.9192241 11.937498 -2.6311493 4.254259 -3.2827373 3.8028588 17.227924 5.165232 -7.386997 -6.179468 3.5780146 2.346082 -10.35927 -1.8154092 7.440023 4.833021 -7.9678555 -2.6527514 5.211622 7.9500875 5.7395267 13.37406 3.371158 -5.3918366 3.9486842 8.960856 9.944901 3.491719 8.458004 1.573185 0.91514266 2.8773453 2.7636573 -0.41552824 6.2421055 -5.2529125 1.2886953 -7.870933 5.4698954 -4.0671577 -1.7267286 3.5805748 7.0173483 -10.504068 4.858541 -3.772748 0.4082742 -7.7677155 7.384181 -4.168401 -2.7589366 9.994047 -4.8402267 5.099444 -16.477774 3.8408182 -10.241613 1.6686379 -4.765711 7.8986864 7.0397325 3.024778 0.5133488 -6.1970468 4.5655856 -2.8120062 9.027257 -5.594445 -10.256027 -11.286633 -3.9698646 -2.1819224 1.0542412 -5.6126976 -0.07560864 6.7290506 -4.139469 -2.0090292 -4.980869 9.721456 9.935441 4.0056515 -1.3579397 2.4972153 4.124593 -6.0423074 11.185703 -0.17937961 -10.837328 -4.800792 5.8815117 -7.980789 -3.4809012 -3.9466448 3.311994 3.853958 12.255309 -2.963644 9.354793 -4.003215 -6.938303 -1.9929723 1.0067058 2.9875617 0.20549218 13.941792 -0.38958746 3.5786629 6.876266 -6.2279973 -9.299105 8.037297 -4.9070516 2.8648715 9.398541 7.1040816 0.021873638 -2.5070121 10.232369 6.785333 6.396759 2.4169402 5.5104933 -2.0984247 1.4267521 -1.3999283 0.58218753 2.8797667 5.5810933 2.6254294	(8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoic acid is a docosanoid that is (8E,10Z,13Z,15E,19Z)-docosapentaenooic acid carrying two hydroperoxy substituents at positions 7 and 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoate.
5090	-3.021461 5.065907 -4.603962 -2.1827004 0.57447195 -8.036428 -7.9760385 3.6933324 -2.4632394 2.489433 5.0661926 -6.437811 -0.31444535 9.06629 3.9747767 -3.9063678 2.2197351 1.3150399 -9.076934 4.4126062 -4.630604 -1.7265978 -2.1120307 -4.745398 0.7343466 -3.3072393 -1.984249 7.1989703 -3.4412649 -3.590159 -1.5449775 -1.5032109 2.0796018 3.8777516 -0.32577255 5.8381305 1.7673717 2.1633654 -0.9082584 -1.6253705 -2.0644197 2.914145 4.8491592 -2.1698136 -3.2910275 -4.0317655 9.25743 -5.17508 -2.4881139 3.3601477 7.5170965 1.1430466 4.343999 3.5991032 -4.055359 0.74643856 -4.555107 -4.874701 -5.012028 -0.8294941 0.9058697 -0.37613773 -2.6984527 0.82078755 -2.4452498 4.262666 0.3679042 1.8453665 -1.4317126 4.3813753 1.2175727 0.31011695 -0.12646222 0.61497223 -1.318416 -2.7151623 -5.2260404 9.840013 8.164731 8.966985 2.9289608 -3.3907044 2.85827 1.9984901 -2.8838985 -2.4667685 1.2697163 -2.6519883 9.941019 -3.429524 -2.0151055 -8.037759 -2.128272 0.20570116 -1.411146 1.9264473 2.1882825 -1.2351034 -6.557273 1.5821544 -5.37621 -4.181214 -7.2251334 -1.5742238 5.2449164 1.5897804 -1.1555991 -5.467499 1.7014412 1.9203048 -6.4182973 -3.2231822 -2.3142905 -4.103605 6.813749 -2.2659574 3.2919247 1.3921773 0.6179199 8.3548975 1.4814917 -1.0769856 -4.77144 -2.761903 8.18235 -5.837712 5.8431053 4.1813574 0.7122846 1.936255 6.0568748 0.56046814 -5.855534 1.3589631 6.739501 3.437163 -0.002064824 -4.7459736 0.18482223 5.8230705 -2.3273358 -0.19674756 -0.8390712 3.0069907 9.643988 -4.0428386 -2.7628372 1.8630127 -5.5476637 -0.85482615 9.849427 -7.935721 -9.846198 1.1885465 -1.6616749 -0.8591998 2.6551552 -1.5399489 -0.37247247 -6.5063653 -0.013919032 -0.14497201 -5.0898724 -1.3691865 4.7716618 -2.8649297 10.0334425 2.6170125 -3.5715616 -4.5872464 0.68828875 -0.66712934 7.4808464 -1.261522 1.5385224 -3.1464353 4.683599 1.1406229 -5.1558414 1.0619848 6.030385 2.7210548 -6.4406986 -2.462188 2.3787844 2.350162 -6.8025885 4.976519 -0.6319063 -0.22535379 7.985258 -0.9986114 1.2388856 -1.1621442 -5.1263547 -4.5403 5.1402636 4.4494867e-05 -1.3452069 -0.5674862 0.28702006 -12.296021 1.7275218 4.2839513 2.657693 4.499062 0.70520175 -2.5067399 7.6901965 4.549626 -1.5446045 7.7185206 1.6200656 2.048067 4.9191465 2.1525583 -1.7515715 1.7585357 -3.3635104 -3.2719474 1.4020858 -9.688513 -7.302108 -3.5784383 -5.127536 -1.2751443 7.9919157 -2.4397473 3.653493 -3.169128 1.9448955 10.131579 4.6867847 -1.8216858 -1.9430474 0.3256142 -2.8076227 0.73388505 -0.40750867 -1.73926 -1.5336243 -7.274601 -6.2395167 1.5275964 -2.9897387 -3.9892836 7.33751 -1.1015439 -6.135877 0.5943686 1.8152674 6.744692 5.6210623 -0.6972511 -5.6798525 -0.14180812 4.578144 -2.9389267 1.1221644 -6.999328 -1.1440504 -3.8440664 -5.030721 4.995294 -7.55007 -3.015943 -2.5213637 2.4969635 -0.25525835 6.0493903 3.0708196 -3.0127056 0.3985233 10.873711 11.698845 -5.250617 2.7780948 5.331585 0.26147383 -2.8571 -10.721303 -7.6729198 -4.8376994 9.798531 4.7685294 -4.584066 3.8293378 -0.9464623 7.188239 0.46094403 2.7668447 1.1336179 7.8153343 -2.8129234 2.5027995 -5.276583 1.8545984 0.6302596 0.8145186 5.824419	Rofecoxib is a butenolide that is furan-2(5H)-one substituted by a phenyl group at position 3 and by a p-(methylsulfonyl)phenyl group at position 4. A selective cyclooxygenase 2 inhibitor, it was used from 1999 to 2004 for the treatment of ostoarthritis, but was withdrawn following concerns about an associated increased risk of heart attack and stroke. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and an analgesic. It is a sulfone and a butenolide.
45268122	9.225683 10.56589 -4.6544228 5.8787017 -10.9129505 -5.144388 -11.345995 -4.3950925 -7.037114 28.409094 12.605557 -8.21222 3.2473195 20.17818 -2.639581 1.9241614 27.08409 -5.507968 -22.044786 10.92187 -19.045485 -5.104332 -5.0599937 -11.9591 -22.339085 5.388948 3.3110297 25.102068 2.297235 -8.841398 -10.353269 10.437694 2.4934297 20.398537 15.387279 -2.7958221 12.908686 7.144496 -4.605899 3.7321646 -9.517607 -9.311066 14.456599 -1.5634872 -13.568314 -5.5585456 9.507013 -10.582201 -10.683062 -4.270418 18.591234 6.2598343 14.097097 -0.06406589 5.963265 21.384867 0.50884473 3.5908852 -0.45741308 -8.563602 15.762744 -14.593834 -0.5752754 21.40682 2.1175027 1.3845369 7.276589 2.7934844 8.505881 -3.719226 -1.5696045 9.703314 -13.382399 2.613524 -3.0773928 -7.345248 0.8235223 12.453521 16.438524 -2.0467331 3.4981027 -0.9792911 1.7696612 15.970804 5.00039 -11.833398 11.467942 2.5509534 27.095533 -2.9054682 -2.875986 -16.070606 0.89191085 2.7954001 -9.804847 6.211392 9.902549 -4.309479 -4.049776 11.00093 16.706 -3.3717399 -4.45568 2.5089345 -3.0702498 11.986891 -7.389578 13.762171 0.7000322 22.568998 -16.458366 7.923397 -0.9801184 -13.036652 -5.407972 -4.014427 -15.260159 -0.745617 11.07902 10.63444 9.360984 -7.1788864 -10.179689 -9.080474 1.3948922 -15.097906 19.699059 13.661198 -3.4586008 22.95973 8.382302 -12.442943 -22.205437 7.1388364 17.442606 3.1054082 6.978033 1.0657692 10.242568 0.22364014 -10.290235 10.12247 17.975708 18.16074 13.970171 -20.92941 -18.281971 18.472324 -12.795927 1.62168 -8.963635 -18.813171 -5.7946134 17.579973 4.2075887 -3.4084048 5.5690355 17.618395 6.9160357 1.9336958 0.5637012 5.166584 -11.885762 -0.5832985 -20.939495 -2.5221016 23.61392 7.0969315 -3.905842 -8.310688 -4.4393387 7.8063335 10.077573 1.223884 11.547906 -14.89715 18.26854 6.6478906 -7.234084 9.908366 7.876139 8.363403 -3.6962616 -7.15318 12.571311 3.0469372 -16.74443 0.5769681 12.126643 3.9494345 25.139366 14.527527 7.8972883 -17.585562 8.035283 10.472769 13.56772 -5.2541733 4.5169683 11.818623 6.0053196 3.4797814 11.43256 6.4620914 4.2258644 -1.665673 -3.0637224 -13.128322 9.342375 3.3563404 2.1001143 11.253855 2.6896973 2.6301236 16.755459 12.391959 -7.727237 4.156401 0.27178103 3.4064436 11.107096 -13.1575775 -5.4373965 -5.533645 -15.761355 -15.748665 -9.53963 -1.0839071 6.216283 9.57809 11.231146 19.020437 11.097662 -2.3284605 3.827897 11.529821 0.31855047 4.164354 -2.9585562 -18.810972 -2.563209 -3.8913424 -4.653471 8.906772 -9.117148 3.2391572 6.6995134 1.6943944 -15.6361475 -4.098604 6.700422 16.573006 14.135654 13.0593195 -8.016541 9.712284 8.926648 -14.6065645 -1.9511722 0.5984908 -8.842176 7.406178 -10.419706 -8.867071 -7.3742642 -12.311709 14.298509 -4.1989136 12.609048 -2.2073262 -5.1051183 0.10369778 2.9511957 13.489018 22.305025 -5.0346074 -6.6969204 7.42377 -4.69989 -14.705672 -24.97437 -3.5584881 -21.407877 -1.7131037 6.6289706 -6.7354274 -18.674582 -13.41431 7.1176357 18.544828 13.567841 3.5635989 20.679502 -0.45782533 1.1787025 -21.979082 3.712126 21.154089 16.457346 5.560159	Gemini-0072 is a hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has a role as a vitamin D receptor agonist and an antineoplastic agent. It is a member of D3 vitamins, a hydroxycalciol, a deuterated compound, an organofluorine compound and a tetrol.
56598467	-1.2671674 12.2109585 -0.7545312 -1.7193596 -3.143002 -17.33325 -6.340863 1.9539744 3.6259809 7.0106235 1.0148098 -5.2962966 -4.2835116 10.53775 5.3284645 -3.4120286 9.136369 -4.1167617 -20.681356 11.578858 -5.8501377 -11.093129 -10.205701 -8.315808 -9.512583 0.4944509 1.7585905 10.5082855 0.43065113 -7.6305265 -0.41846156 -2.7348216 3.8839874 9.682478 13.900496 2.3652856 -0.09957294 8.884303 0.56699365 0.48517826 -10.239902 4.384738 3.857043 -0.23129904 -3.2762358 -4.4122014 2.3054428 0.80611736 -2.8491063 14.262167 11.40725 -3.0233428 8.970669 2.9695532 8.178503 1.8943487 -4.994771 2.630864 -4.0711007 -0.6292603 2.9884686 -6.5138297 -2.7962387 8.997466 -4.800376 2.169523 2.2944922 3.8018446 0.86010355 -4.6633396 1.5196813 7.78098 -7.8336124 2.9672506 -0.10184433 -6.228828 -15.656775 13.922845 2.7962174 7.928675 -5.715963 -6.4107814 0.9226737 5.3930507 2.9386194 -6.2035203 5.1969113 -2.1854913 10.345812 -4.402238 -0.77137566 -2.052114 0.29051417 4.0588284 -2.8714747 -3.0548153 3.8058376 -0.58181506 -4.9905133 -4.4264555 5.475973 -5.0795097 -13.5435295 -3.3965328 8.925613 4.8300047 -1.7913127 -2.7916987 -0.004420534 3.9879904 -3.622234 -0.07048245 -0.27870575 -3.856485 11.873153 -9.552763 -0.82978106 4.565075 9.089868 9.323145 5.7161922 1.4510175 -10.075336 -4.3409495 8.858829 -17.317005 14.123126 7.16778 -9.338923 5.2307224 3.8234818 2.6024098 -14.166292 10.978311 19.824783 5.646076 2.4602935 -4.0001297 11.477136 12.265517 -6.3173304 -0.15104742 2.0834525 6.9138603 19.437084 -8.406374 -7.2462606 11.23415 -11.985793 3.2828915 9.244397 -1.7249353 -14.911178 4.8147006 1.4056431 2.2249062 14.469912 7.3746996 12.506578 -8.305917 -14.572304 2.2304285 -5.30036 -3.504612 3.0844033 -3.436443 26.367168 8.681379 -10.22978 -2.4307919 1.455 5.1257863 9.085459 -2.4423196 -0.24704757 -1.758347 10.996585 8.455975 -3.535199 1.1226114 -0.9572308 0.61457604 -12.538479 -1.1907803 4.3225923 -2.7364101 -6.519383 -4.0137153 2.8072648 -0.28207284 9.909493 3.223385 1.1773393 1.8467529 -3.0821087 4.346275 7.9438915 0.3496886 3.3083158 2.664947 -0.18140718 -6.2595997 3.60963 11.94817 3.0786917 -0.99339193 1.0921359 -3.7562373 4.7341857 7.7955537 2.8281825 4.4587636 -2.6327298 -5.5913267 2.6788087 4.8849096 -3.2780933 -1.2150251 3.9474123 -5.3478765 0.9625371 -5.4942675 -3.9816325 5.9436502 -9.469051 -4.9235287 -4.037773 1.5355872 2.7997851 1.89312 2.339675 5.2569394 6.643977 -0.6098668 -1.3640347 0.4403416 5.6564994 0.32402673 -9.786626 -6.8652496 -3.411401 -6.0490975 -5.491366 -0.8235678 3.2426682 -2.916745 2.157248 -4.619363 -6.917244 -2.9515972 6.8711324 7.071251 -3.1351347 3.9775152 3.9078176 5.9148583 5.2170544 -12.442107 -4.3669176 -1.928671 -7.1924295 -6.093904 -2.7410693 -1.9654204 -6.4287825 -4.1570764 5.2519627 2.232642 6.906742 1.924124 -1.6064179 -0.5317024 1.704598 7.3061366 14.400161 4.843257 1.0225275 0.41686824 2.462372 0.75128734 -9.28248 -5.2908177 -0.66914934 5.0845428 6.869396 -9.555082 -5.7485766 -3.7948308 11.910307 2.7709064 3.8699381 -2.9481337 17.128036 -1.1658298 3.414267 -12.5219555 3.876502 -4.727393 5.738301 8.511163	Loniphenyruviridoside B, (rel)- is a 2-oxo monocarboxylic acid. It has a role as a metabolite. It derives from a pyruvic acid.
13111892	0.5805521 2.445205 -0.006626159 -5.2845473 0.12624842 -3.9530704 -1.0454488 4.2138844 -3.42436 1.826335 2.385407 -7.100253 0.11096531 -1.69654 -1.5324383 -2.7949836 -1.271373 2.4858942 -6.8300304 0.19689973 -4.3079834 -3.6238163 -0.634815 -9.433665 -1.8726333 5.17889 0.77550787 6.0378976 -4.139615 -4.0858245 0.48566753 -3.3623168 -0.2689369 5.037988 4.5317636 4.9132047 -3.983975 9.561759 -2.1769502 5.806793 -2.2999852 -5.4113393 -0.5651058 -1.6174229 -7.642203 -0.24538723 -1.7131971 2.4525244 -0.50248426 5.373374 4.7114697 2.5639632 3.796695 4.438527 3.1829045 -4.1099563 1.8099092 -0.6016915 1.0923493 -2.6877666 -1.3426765 -8.450791 1.8218088 9.030688 2.9916115 0.2685865 0.6077154 -0.251584 1.692705 -1.2394494 0.4910239 0.4445383 -3.615594 3.8142254 -1.9595897 -0.71296453 -1.0177172 3.8891556 1.1414047 1.9052213 -5.0972676 -1.8946288 0.08662143 4.8422155 2.0270243 -1.7583586 2.0584857 2.634497 8.514399 -3.712701 0.6255837 3.9046285 3.6132598 -0.32909766 0.7087816 0.16236971 0.3814733 -0.29928458 2.1463547 4.986747 3.753224 2.3914425 -4.1272626 -1.6745236 -5.314593 3.309853 -0.5137221 2.0675282 1.9442741 5.7297063 -3.2612042 2.951828 -5.761781 -1.0768557 0.44904813 -1.3645542 -0.4984669 3.2320974 3.306183 7.062012 6.645902 3.357205 -5.469823 -0.17376009 1.4617422 -8.717946 4.9043593 7.509311 -0.4890268 2.818554 8.234792 -4.486399 -3.2360523 2.0355468 4.536042 -2.1676261 2.416615 2.4264812 10.749703 -1.10849 -5.15636 0.875495 -0.1368955 4.346488 7.721914 -11.212013 -4.1010375 6.848315 -5.447542 1.3249975 2.0496476 -1.2550069 -6.0824623 2.9427395 -3.0200417 2.3098898 4.9240537 7.4682403 9.614998 -0.47372723 -7.1408186 1.7142843 -3.3940742 -5.615288 4.292609 0.251239 5.1652503 6.1756234 -2.7076707 4.5346713 1.9144607 6.0379386 -0.45496228 0.43637434 -2.1717322 -1.0333921 9.724031 4.3095965 -8.998105 -9.559867 1.5034646 -0.14928602 -4.2702975 1.5065752 5.6350803 3.8236573 -2.391925 0.88648725 3.8967655 7.078845 2.961443 8.877013 -1.9964263 -1.335182 -0.7455989 1.0632975 1.4185996 5.2081285 3.8688326 0.5448627 -5.301133 0.05905333 2.4998446 3.4192197 0.7819621 -5.9012485 1.1420383 0.16387683 0.9004212 0.65656686 -1.4648116 -0.20794389 2.649626 -6.2354064 1.1292996 -1.0570158 -5.7758255 -0.9977708 6.438567 -2.5476954 -2.5174093 3.9606564 -3.7287982 3.9858072 -12.703222 1.2885695 -3.2830405 1.7911336 -5.1178217 5.7086625 0.17216459 1.656178 -4.6072826 -3.2847002 1.1067631 -0.15276515 7.4071894 0.6269545 -3.0509298 0.32455248 -1.359285 -1.5876693 1.8744323 -1.2617303 3.1557014 1.3495646 1.0471852 -2.0015633 -3.5480757 3.8388102 5.079916 -0.6801471 -1.5723579 2.4130275 0.27770668 -2.1592681 4.968939 -4.914263 -4.3932934 -2.371684 1.0304493 -4.602982 -0.3869923 -2.2515848 3.0564241 0.7629373 1.7752614 -5.0476117 5.0932784 -2.9359353 -3.5456479 -2.4961338 1.0835873 2.2724252 1.7975868 7.2431445 -2.8779678 -2.7711675 3.369259 -3.6060872 -4.9391494 -0.30469358 -0.95015323 -1.6082133 6.1077266 1.780849 -0.036676437 0.38685557 5.120527 3.5116997 6.4822903 1.1035329 4.769082 -1.3215294 0.95897907 -6.596148 3.5903072 -0.4707866 4.021329 4.150484	(14R)-14-hydroxypentadecanoic acid is an (omega-1)-hydroxy fatty acid that is pentadecanoic acid in which the 14-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a pentadecanoic acid.
440308	-1.695387 8.531874 -1.5623472 -6.5394464 -0.8263078 -21.226871 -4.1424165 5.421747 6.8231683 3.7900345 11.857184 -11.889983 0.53890914 14.895758 13.844078 1.8179431 13.359528 -0.1435492 -27.492294 10.678552 -6.0244365 -16.976398 -0.18961328 -10.67453 -0.4264319 -2.176945 1.8481011 17.03425 -4.617528 -6.633758 -0.70427114 -4.8241963 7.1787314 11.427809 7.18128 4.761897 -0.093452305 8.43517 3.6514413 -1.351638 -8.327324 5.593008 -2.9433007 -12.392992 2.2342534 -3.471497 10.233363 -1.7528232 2.8248115 22.029692 12.748405 -1.2104093 7.6355457 7.02139 5.8096 4.096166 -15.284099 -1.41059 -4.636906 -1.6187012 -1.9777176 -9.557935 -1.949597 5.379271 -4.4154844 -2.7618108 5.773779 3.6142776 -0.54199517 6.893096 7.035834 -0.318873 -5.7811017 5.4432173 -5.335761 -10.720427 -20.099855 17.780575 11.486487 13.63416 -2.5181806 -11.225442 -3.9732692 0.75914836 2.6636462 -4.8955736 -0.06402092 -1.5443064 18.206015 -5.543903 -2.4671571 -8.218078 -1.476003 4.920284 3.3736238 0.4945052 8.950631 0.6082552 -9.17507 -3.5080013 5.369401 -11.960258 -18.224432 -4.364711 9.941508 1.6573256 -3.3546965 -8.848838 2.8893542 -2.3582513 -7.33699 -1.2752004 -1.4250112 1.5531749 16.22953 -8.059305 0.26763082 -0.80767643 6.601024 12.754167 9.023101 -0.7536831 -12.994292 -7.608126 13.394213 -15.803478 14.690378 10.359533 -10.612946 7.209321 2.7329252 3.3263116 -18.171268 5.1987476 22.736864 12.644228 -3.1359475 -7.423021 13.493469 17.234377 -8.849602 -3.6464212 -3.3240695 6.1341014 22.011446 -15.425665 -6.522779 6.957053 -14.725671 3.8208995 16.261185 -1.1515272 -24.96007 5.9802203 -4.8052244 10.032097 18.465237 6.924271 7.0532055 -11.527927 -13.416397 1.3639021 -3.2964947 -5.3990808 12.386583 -8.589615 30.39304 10.728485 -11.096026 -8.415681 2.9107702 8.398387 12.215509 -1.7219683 0.46477163 0.09054335 10.766332 8.923799 -7.1969466 4.6245213 2.9379728 -4.933729 -20.667002 -4.7962227 6.4505663 -6.270835 -8.218379 2.4788613 -0.54634285 5.125452 10.78825 3.2031968 3.8656116 4.0755186 -11.391602 2.184687 10.469636 -3.0080051 -1.9549857 -2.4364958 -1.267782 -13.733412 7.3947606 11.590007 -1.3664832 -2.2058806 1.125988 -0.043390602 8.059016 8.741109 -1.4018265 6.994458 -3.4459848 -5.7439375 2.8545508 2.9053228 -4.622419 4.763055 5.5012984 -6.949395 3.9086657 -7.6517935 -9.086004 4.4850225 -11.207373 -6.0038133 3.0205956 -0.19994898 4.741499 -6.165387 10.025858 13.229566 2.202759 -2.0021992 -7.5909486 4.1087475 2.3751893 0.8951714 -5.510558 -7.844924 -0.07450277 -6.363153 -7.03732 0.9285019 5.970564 -3.312172 3.3750434 -2.4765089 -2.4361324 3.2645886 5.789417 11.875768 0.04558602 2.9463608 -4.072838 3.0062747 0.2976473 -15.270379 1.1736287 -3.7693632 -1.9600799 -10.752806 -6.0487227 1.6122632 -9.645235 -1.3344635 2.3206623 4.547059 5.9051285 4.7671347 6.219249 -4.185255 1.569878 18.498663 16.545717 0.07488631 4.6125164 3.2663565 5.21545 2.1166897 -13.4115 -10.302546 -6.3482523 6.9158993 13.2482 -12.915959 4.2365603 -4.8965807 12.483836 2.5534048 4.4278574 -0.48810065 16.15908 -1.565535 3.9190128 -12.952672 5.6806316 -8.617317 8.9891815 7.4801707	1,2,6-tris-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having the galloyl groups in the 1-, 2- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose. It derives from a gallic acid and a beta-D-glucose.
122198237	4.295927 11.592569 2.8646183 -12.033014 -2.2072976 -14.854782 -5.621386 6.6477 -9.021395 8.725792 11.26418 -9.600206 1.6274515 -1.5339422 -2.4632046 -7.8368573 1.8668357 3.3155138 -14.20138 7.2248583 -13.641107 -12.951592 -8.76581 -16.4996 -6.289164 11.7872505 9.708651 14.339882 -5.7556696 -12.67534 -3.6668682 -12.604499 -1.2963884 13.291426 14.263429 8.7613945 -1.4867712 13.30604 -2.7768323 14.3377695 -4.42551 -9.979971 3.2982986 1.7678453 -15.735467 1.6081067 0.76360714 2.4338658 -6.0700316 9.158845 15.413463 3.6246612 10.129079 9.308497 7.992043 -4.01591 6.095222 -0.64161503 -2.0438147 -4.298061 1.0214251 -10.666888 3.0697439 12.193021 -1.9441425 1.573113 5.2165217 1.5290004 4.33372 -6.9466405 4.3640814 7.0583625 -10.467173 -0.32524586 -5.695248 0.039568283 -9.039959 4.565378 1.2447116 6.1136155 -11.47256 -7.974601 0.1116379 10.1388 5.808289 -6.196258 -0.84931594 5.8484735 9.268434 -4.646345 1.0139253 6.797162 3.6024332 3.0155413 -6.078741 2.8589478 -0.66883886 -1.5338587 -2.9048626 1.2549276 6.3340406 1.5029345 -9.91713 -6.362159 -3.5669665 1.8983129 -4.634657 -1.5800947 0.62333596 12.670211 -11.058275 -4.584396 -12.483074 -0.71753263 4.0561857 -3.0352907 -1.2313818 5.9670234 8.505444 11.124071 14.975551 -0.18287686 -5.4037757 -2.4501984 8.670763 -19.6032 16.933064 17.486368 -5.2934694 8.510625 17.705267 -3.2025568 -9.317863 7.0981164 12.282488 -3.2118387 3.3385675 0.34118152 21.354778 3.3625245 -1.3926849 -2.1576772 4.4926867 15.42035 15.205376 -16.902252 -2.2282429 12.502383 -9.430173 1.20216 1.9943 -0.045709997 -14.160116 1.2628666 -2.4230072 -1.1019971 10.049442 9.756018 15.387852 -5.996682 -21.350634 7.0558286 -4.519733 -12.351607 6.512503 -10.867743 12.711126 10.323014 -11.280609 6.758672 -3.3602672 10.978105 1.2993222 1.4549092 -0.47819096 -2.9385931 17.644783 11.554781 -10.110042 -15.168786 9.612487 1.8987944 -11.706641 4.570148 9.503571 2.8982275 -7.2562547 -0.10163243 7.806286 12.667613 10.555958 18.37819 0.882467 -4.8505025 -6.7446103 6.570675 7.0656075 7.3048687 6.1977944 -0.6168964 -7.026913 -3.966365 5.1708426 8.358407 1.8764901 -4.717061 4.938471 -0.79355276 6.0796275 3.126576 -1.0383787 1.0334249 5.1948504 -9.587937 6.258169 0.55978733 -9.879744 -8.010401 5.087088 -2.327688 0.6391971 8.567929 -7.238839 7.713141 -21.015047 0.41854888 -6.504988 2.0871882 -12.073978 7.2247453 1.8426408 2.8834345 -7.3977904 -7.1516404 6.4623604 -0.1786963 13.616908 -3.4906664 -5.2620106 -2.808731 3.9989944 -2.4042642 -2.0201194 -6.2476053 6.1703568 -2.3704786 -1.6238465 0.8277383 -8.923024 7.3625784 16.263453 4.834237 -2.6703067 7.1037455 -0.42444476 -3.647675 17.558807 -8.99999 -4.6426263 -5.4092813 6.2531743 -10.471141 -3.3441944 -4.4551206 2.464991 3.7687392 8.956557 -1.1313287 15.852982 -5.3955183 -6.5248313 0.35856873 6.7011523 9.444976 9.126695 6.472801 1.1300422 -1.5887777 -0.49572614 -7.7565293 -11.985696 2.9114501 -4.709039 1.0039611 13.5076065 2.7968872 -1.813502 -0.72487324 12.065413 3.581818 16.997078 1.536159 11.678128 -5.0026374 0.16832641 -11.54867 4.2535706 0.18293914 10.050324 5.6262736	(R)-PGJ2-S-glutathione conjugate(2-) is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (R)-PGJ2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin J2(1-) and a glutathionate(1-). It is a conjugate base of a (R)-PGJ2-S-glutathione conjugate.
5862	-0.39181054 1.0839665 -0.55908924 -1.2195827 -0.25004065 -3.8103929 0.64749295 1.3901409 -1.2760178 0.64575034 1.1695113 -3.131544 0.1406799 -0.92480236 -1.2565966 -0.88147914 -0.75556815 -0.106423795 -3.3763602 2.6731126 -2.823541 -2.1537492 -2.0631058 -2.7223163 -0.87741077 1.5269336 0.41872662 0.33201116 -0.90992343 -2.0504377 -0.2715517 -0.72240144 1.1400619 2.2362933 1.4120653 1.237629 -0.77104187 2.2626193 0.23436718 3.0712485 -1.1253726 -0.21532543 -1.3026977 0.18118638 -2.6510022 0.6109051 -0.7223043 1.2894113 -1.6876826 1.4699614 1.0947417 0.98050874 -0.7702904 1.2658088 1.3232735 0.22747843 0.19255057 0.5719782 -0.032659665 -1.1172026 -0.39869443 -1.5402929 2.819796 2.7721593 -2.4566774 1.709775 0.9170662 1.1735072 -0.31933063 0.7405007 0.799716 2.0226285 -2.7181716 -0.7013528 -1.2114282 -0.37783656 -1.1465151 -0.15089138 -0.3505433 1.9098997 -1.7939234 -1.0908594 -0.8532742 2.0759985 1.4193836 -1.5131217 0.029059142 1.8560367 0.6442169 0.92849946 -0.61509204 0.59343517 -1.1238124 1.9023123 -0.76350725 0.71553576 0.23247562 -0.93132997 -1.0496504 0.61154836 1.9242553 1.4804816 -0.79998547 -0.9368478 -0.7184962 -1.4888754 0.16949934 1.1431583 -0.43960676 0.8529079 0.49508828 -1.0647897 -2.199637 0.10672971 -0.025841862 -1.0685327 1.7806017 1.2488577 1.1725392 1.8529003 0.41745836 0.050079186 -2.4515843 -0.06161982 -0.09732991 -1.1594152 2.553423 2.172369 0.029100597 -0.25507647 2.723404 0.40033025 -1.8927529 1.7448429 2.623604 -0.46707708 -0.7112395 -0.06872493 4.532777 -0.30491003 -1.1138452 0.23524603 1.4267974 1.9393945 3.8660371 -3.1420307 -1.8930359 2.4899898 -1.8792803 1.184243 0.43572944 0.09807496 -2.2925527 0.9300674 0.06639291 0.9193808 3.1180534 1.6726165 1.7035222 -0.37462172 -1.5464239 -0.35767353 -0.8951455 -1.5082079 0.3489924 -2.449696 3.5519457 1.2057806 -0.44988093 -0.26503712 -0.43748814 0.8559295 1.0743175 -0.44195682 -0.57123256 -0.49789962 5.23425 2.2209222 -2.3248396 -3.222271 1.9786763 -1.7044156 -1.5424352 0.2736821 3.0860107 1.3306189 -0.9651847 -0.82792413 1.6718594 0.82055324 3.2383342 2.2441308 0.74051553 -2.0496805 -1.6768521 1.3113241 1.1258094 1.1119871 0.9434323 -0.88714385 -2.4517045 -0.59728837 1.5545294 1.1716336 -0.16477582 -0.98553246 1.2854049 0.25181407 1.0861224 1.2833945 0.8574387 0.4772781 -0.3555293 0.47843146 2.0217428 1.0149548 -2.1268756 -0.1969232 2.1530752 -0.26540485 -0.57135725 1.6342493 -1.4643309 1.6855149 -4.464424 -0.457955 -3.0669408 0.9434774 -2.1546254 2.0739486 -0.26409015 1.7539041 -2.4879677 -1.0450997 0.9322879 0.49918285 1.4577357 -0.15231287 -0.8253369 -0.6194578 1.2391752 -0.252618 -0.23321338 -0.08093229 0.26222926 -1.6245699 -1.091255 -1.1708341 -1.8022459 0.6290951 2.3031893 1.8368982 -0.4586552 1.9631449 -1.2323062 0.9186169 1.5669444 -3.5144942 0.9710942 0.8431251 -1.0189177 -2.2877302 0.22779489 -0.82503796 1.0894825 0.08511574 3.2247539 1.0145662 2.108368 -1.4564244 -1.6015325 0.49227306 1.9938531 1.0291204 1.9424602 -0.050600044 -0.5590047 -0.4822504 -1.5458142 -1.0116793 -1.4704932 -0.67694604 -0.87643754 -0.20523652 2.6367385 -1.737934 0.5746743 0.45598775 1.3942645 -0.74983895 4.1492844 -2.2007103 1.8190284 -1.5570502 -1.6773443 -2.9778214 -0.6687156 0.3628093 2.66327 1.6982025	L-cysteine is an optically active form of cysteine having L-configuration. It has a role as a flour treatment agent, a human metabolite and an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor. It is a serine family amino acid, a proteinogenic amino acid, a cysteine and a L-alpha-amino acid. It is a conjugate base of a L-cysteinium. It is a conjugate acid of a L-cysteinate(1-). It is an enantiomer of a D-cysteine. It is a tautomer of a L-cysteine zwitterion.
5257090	-2.189352 7.8024216 -3.9103668 -1.9808652 2.4622154 -5.9486246 -8.761463 4.2878423 -1.9972551 3.1418266 4.575834 -7.1624236 1.1165155 10.652547 4.487241 -2.791225 2.0226994 1.3391479 -10.698287 4.0436134 -5.9594784 -0.7010813 -1.4485632 -4.8436155 -2.2582865 -1.2021408 -2.688144 5.991413 -1.8121644 -3.7145724 -0.94370806 1.1730531 4.717252 3.8664272 2.110828 4.1773314 2.9112399 2.4285684 1.9510994 -1.8279597 0.14016515 2.9408607 -0.30283844 -3.5132306 -2.940824 -2.845429 8.057942 -3.63935 0.7688066 1.8643178 5.0103416 -0.65471965 3.574671 4.553757 -2.3183336 -2.3706481 -2.2769122 -6.23161 -6.1420245 -1.2930473 -1.4721435 0.8431139 -0.025414526 0.9662975 -3.870215 0.8986178 -2.9279063 2.3483102 -2.8129108 3.8742414 -0.6559205 2.094666 -4.240267 -1.9738215 -2.2652967 1.2161574 -4.3882713 6.610676 6.2801447 8.550936 2.5338326 -3.5688193 3.4387062 1.1194515 -4.6583567 1.1894974 2.4103265 -2.4485073 4.7797675 -3.668796 -4.245284 -7.6113863 0.046494238 -0.29220024 0.6950559 1.5860653 -1.8007076 -0.17502795 -5.6133027 -0.062236503 -4.172309 -4.1937385 -5.8180547 -2.9981933 5.294929 -0.114303425 3.3299167 -3.0150762 0.5344636 1.3496811 -3.1101522 -4.6960807 -5.6628566 -4.234264 9.84817 -5.1091065 5.362354 1.769427 3.9559522 7.0660405 3.4429421 -2.6652236 -9.902286 -0.77352667 10.092188 -4.809785 8.826897 4.249437 0.49767607 2.6594298 6.3031735 0.7500003 -8.500945 1.7022474 9.955161 2.8334532 -2.7601259 -6.605158 1.9539336 7.704385 -1.9393239 -1.8533415 -0.42812732 7.016565 7.852556 -4.430625 -1.8716301 2.0642688 -9.635074 2.0386295 10.108801 -2.7702432 -15.415746 1.3060884 -2.022336 -2.2405972 4.595543 0.49639812 1.2020524 -10.200972 1.6038871 -0.532898 -6.1563907 -3.404413 4.7966948 -5.3465266 9.988707 2.6153586 0.32641733 -3.266496 -2.9487996 -5.395697 7.834117 -2.9600143 4.5699325 -4.047824 1.084739 -2.87715 -1.2910572 0.9174094 7.327503 -2.6615882 -1.1644756 -3.2016964 7.09461 -2.1923237 -6.27732 3.3940353 -1.7357848 -2.0945017 12.209023 -2.8984761 -2.562207 -3.4374988 -5.4666276 -1.5106705 1.1023737 -3.5249553 -1.6645796 -3.2543666 4.1454835 -10.024648 2.6282752 2.8682907 0.19631338 5.3093576 0.6039872 -2.869816 10.091808 2.700714 -0.95725024 10.514479 4.326209 6.5785427 6.454487 4.8834133 -0.6464725 4.873983 -4.07852 -2.4454534 2.0761125 -16.241266 -5.864041 -4.391721 -7.8065286 0.3442679 7.81317 -6.9783535 3.9966898 -4.97744 -1.4980228 8.248214 3.183221 -3.395109 -1.8464106 1.9395293 0.28615415 -0.23400977 4.8877263 0.05920671 1.8801976 -8.209809 -4.843449 0.14528392 0.11376904 -2.6386025 5.2411475 0.86806756 -2.6685836 1.5212138 4.1333365 3.3666055 5.1932545 -0.90374076 -4.2456656 1.9395075 3.947139 -6.9694095 0.9514447 -7.1789446 -1.2009085 -2.3461714 -8.518628 6.888924 -7.3990607 0.5685048 -3.684055 1.5316637 0.7737355 5.212991 2.2270415 0.7425582 2.5330126 7.662208 11.949871 -5.6832213 6.13511 3.3527813 -0.7837991 -1.9299195 -4.453911 -8.317154 -2.7052228 6.536159 2.4055037 -4.390742 3.878445 -1.0142711 2.923087 -4.6318307 1.7202582 2.0226376 5.3376007 -4.168407 1.8629196 -2.6087368 1.120803 2.831668 -0.82889885 1.4444329	Annomontine is an alkaloid that is beta-carboline substituted at position C-1 by a 2-aminopyrimidin-4-yl moiety. An antiparasitic agent found in Annona montana and Annona foteida. It has a role as a metabolite and an antiparasitic agent. It is an alkaloid, a member of beta-carbolines and an aminopyrimidine. It derives from a beta-carboline and a pyrimidin-2-amine.
70678593	3.5146434 20.214376 7.610475 -15.053082 4.1140795 -32.426636 -3.4039874 11.532738 0.21624833 8.830125 11.760694 -24.913548 -8.528457 3.742215 0.38183445 -7.6923456 -0.34060067 1.7058675 -42.461746 11.28071 -21.04043 -23.1238 -9.781841 -30.160105 -15.9557905 19.471008 4.5951977 20.32452 -9.869821 -17.120296 4.4080234 -10.444077 0.11653814 20.9929 30.119865 12.486567 -13.674423 34.87471 -6.1095257 14.99816 -17.771343 -14.94641 -5.9883733 -5.071418 -23.793997 1.1822599 -5.1695523 13.562808 -3.4440138 32.20435 22.784409 5.6493278 19.012417 11.341132 25.855345 -13.213468 2.6166878 8.194982 -4.255892 -9.130149 0.44175392 -30.379398 8.861197 31.28604 5.0215473 0.9616159 3.4716454 1.2640395 1.6732354 -9.255097 0.32924104 3.2722301 -19.013355 16.489511 -4.7874374 -2.7764075 -17.58031 20.438553 1.8953612 6.417128 -21.891792 -12.850428 -2.4806917 15.952714 8.221029 -5.829488 19.455978 10.414742 31.857452 -12.660127 3.6839085 6.729123 9.317658 -0.28261876 2.2274718 -1.6447905 11.31899 2.677113 9.330446 12.732386 21.226784 11.114583 -23.197433 -4.8191004 -5.483606 8.638523 0.27182794 10.531162 8.045072 21.073565 -17.56709 11.703359 -11.84684 -4.2830615 18.183558 -11.94692 -8.423777 12.87327 22.765413 25.358398 30.461388 11.810946 -30.670444 -3.4999402 11.663503 -42.11669 28.51176 31.243568 -10.895214 18.901178 22.89728 -5.8637176 -19.334122 22.01429 35.309906 -3.7105908 13.400092 0.66382724 40.547825 8.162287 -20.132084 1.1186543 5.139053 13.758518 42.759712 -35.269543 -15.713738 34.38704 -26.49679 5.29399 16.810562 3.7286112 -24.63348 9.797726 -9.401096 13.306902 30.240395 29.645298 44.16305 -6.2923884 -33.115227 5.437354 -20.34867 -15.265604 19.33192 0.3133521 40.63498 20.096447 -17.11657 13.474838 14.169064 30.68849 5.4253435 -3.0366514 -8.754072 -0.031089231 39.849762 23.801432 -26.795507 -29.190962 -8.695307 3.3373199 -19.72011 4.541153 16.31926 4.5979548 2.9591148 -7.504157 15.516819 16.661818 11.208113 30.54592 -2.8332155 1.4903989 0.38953626 11.5093155 3.4075217 14.096931 8.015003 2.250823 -11.499094 -1.9400344 13.816245 17.663399 11.828882 -13.991694 -1.819062 2.4585087 3.6956584 10.290583 -0.7435654 -4.4065833 2.0038576 -16.284155 -6.1851153 8.36787 -17.337696 0.60715175 23.513613 -14.5665 -10.06694 6.1317883 -7.5093994 17.434273 -37.5503 -7.265995 -19.352642 3.297368 -9.728116 19.665186 0.8579757 7.3558345 -10.190482 -4.272458 0.89282393 -2.2191024 31.348225 0.44194773 -19.712528 -3.1612787 -4.9238844 -8.191004 6.207105 -7.002139 20.275131 9.217508 2.175162 -12.904109 -9.119933 12.188395 15.455014 1.9753314 -6.945091 13.926797 8.446663 2.7377238 10.00385 -28.248693 -18.235443 -0.18831496 -2.0252469 -15.5761795 0.8191223 -8.891151 13.606486 -2.528189 9.83863 -8.349523 24.390936 -10.00422 -6.715769 -6.379173 -0.65960217 1.1212453 20.29485 35.55461 -10.4431 -18.203249 19.443089 -1.604135 -5.613307 -6.926971 -5.281983 -3.1851263 29.181839 -1.2373908 -3.3792346 -4.7489166 22.736506 13.080895 18.74385 -2.1111727 29.541658 -6.845278 7.8147855 -29.052687 4.9265237 -2.9262965 17.695711 14.0409565	Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0) is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2,3-OH-24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-).
72551522	9.496202 28.89754 5.601141 -12.986936 6.353252 -30.375755 -8.96086 16.556707 -6.358575 20.881329 28.44968 -22.197897 2.9656346 9.821767 7.6629405 -11.163656 11.29406 7.228347 -45.758797 16.711803 -21.00316 -18.92669 -16.990847 -27.541481 -22.056894 14.2136755 6.213226 30.328638 -12.639647 -19.499393 1.2271978 -6.632041 -1.6984445 20.301352 34.274742 16.49263 2.1023247 31.075638 -1.2600193 9.825652 -10.492162 -11.274732 -8.122923 -9.036754 -29.413313 2.4787717 6.022477 3.1323502 -5.23716 16.736631 29.810486 7.2262797 20.565971 17.274193 21.796246 -13.22438 1.4049808 1.1318706 -7.1943946 -18.431992 4.513256 -24.949493 11.122634 31.698067 0.5081524 -0.039751105 7.497668 1.1676502 9.998895 -7.1863947 4.706094 4.147471 -24.705946 13.175144 -1.8300421 7.688769 -19.857275 19.620056 10.474886 9.10078 -14.397822 -7.80139 2.9612515 21.832155 5.2152343 -4.220491 12.334163 5.987301 30.05549 -20.357668 -1.3353286 2.6183324 17.29912 -0.4901079 -8.112231 -1.9342211 12.476012 -1.543454 8.847177 9.920147 16.167873 11.801149 -18.387712 -3.3000705 -10.5446615 4.9311457 0.72177786 3.317579 12.9979105 31.335762 -23.694452 -1.2020624 -25.077452 -8.152895 13.205765 -1.0725424 -12.150084 11.535706 21.329567 24.474924 33.857365 0.7725807 -23.286062 0.70328754 21.7866 -43.19959 38.99397 31.503284 -10.222313 32.350163 25.825415 -9.283414 -22.645618 22.44306 36.148815 -6.2961946 12.656192 1.0827702 40.407314 19.23882 -6.742401 -5.54796 8.35228 21.919346 38.31915 -40.57691 -11.536288 38.34671 -33.47472 2.8623571 16.21008 -2.4684715 -34.806576 7.6350307 -12.23236 8.923355 20.66225 31.840836 40.8595 -14.923486 -25.456608 7.5946517 -24.63928 -16.197765 20.515953 -8.144638 33.024208 23.924492 -18.641165 5.1631756 6.9501543 20.907621 11.511338 -2.778444 0.924441 -3.5990853 39.024315 12.637197 -12.850752 -12.533851 1.5789057 0.92908394 -11.840844 -2.199188 24.81671 5.162651 -6.361766 -6.233964 9.895345 8.073972 17.427547 25.017279 2.9129329 -6.5225925 -1.649344 14.734238 8.82204 2.222292 5.0501323 1.5449975 -8.905782 -8.528204 15.306096 15.136716 8.520032 -5.0542836 3.0716746 -9.816933 14.852811 9.762437 0.06432301 7.4500337 9.984589 -8.260049 4.0486865 8.001747 -5.646287 0.8176966 20.228647 -8.11414 -8.860175 2.9093163 -14.280423 12.425401 -37.86188 -4.0652165 -16.497414 -0.3854549 -5.1409593 6.5723057 5.1481233 14.651341 -8.928157 -11.948865 2.948019 1.9457659 30.753643 -6.3514624 -13.3355 -11.343845 2.6606953 -2.6066911 1.8921888 -8.68024 13.207581 5.1266356 -1.3398092 -9.671821 -9.205107 14.10741 24.755342 10.017282 3.7311838 4.1514635 2.0168376 1.3157468 15.824578 -24.933685 -17.088251 -8.870521 1.7824259 -15.264785 -8.536943 -8.166805 10.315987 -1.9714334 16.276031 -3.8679502 19.852724 -9.5974 -6.8476787 2.323392 10.7012205 -0.1450948 19.597116 22.462585 -5.7304897 -12.536133 11.099328 -4.543493 -7.030526 0.14935887 -12.209957 3.1551132 21.91505 0.010360718 1.7171423 -11.246572 17.082525 3.6191432 18.945486 -2.1562636 21.107569 -7.2989154 7.71934 -20.699842 1.9853591 9.208135 7.840016 10.039223	(3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA(4-).
49859680	4.1822524 21.005358 3.0526633 -6.6615777 7.727291 -27.338156 -3.978837 15.396533 6.117855 12.366926 15.989068 -15.236864 -0.3787148 13.069469 9.330554 -6.674309 9.801708 -1.2633741 -35.661694 16.666632 -19.867195 -19.149492 -17.900743 -17.300112 -13.949675 4.8368816 4.017631 18.311174 -7.392681 -13.766919 -0.7705282 0.3382959 5.7813663 16.397894 17.354807 8.406337 5.5379605 17.014606 0.94336665 1.494988 -13.507349 3.4565253 -4.4722714 -9.623128 -16.82207 -0.50090945 10.871325 -1.2286564 -1.6478655 12.106799 21.259144 -0.85068357 11.405802 11.203351 16.144781 -3.20683 -0.7066337 -2.5634885 -9.350054 -12.66648 2.808415 -10.67988 10.780421 14.295927 -6.752898 -1.3549876 5.650989 2.7662678 3.2009099 6.706193 1.9678843 8.456463 -19.949724 9.105649 -1.4041817 0.7318146 -20.377148 11.339761 8.53175 8.868493 -6.3448844 -10.881921 -1.0762286 7.5046563 1.6294861 -3.515711 11.284266 5.1288652 17.504559 -10.609057 -5.010203 -5.811542 5.9438615 4.956666 -5.2776017 -0.20468494 15.010025 -2.6948967 1.5144509 1.7481018 9.084854 5.721031 -14.075677 -2.6033306 3.6760812 -3.143632 0.37080932 -2.1280336 7.3428826 19.356482 -18.377771 -6.4404836 -10.974878 -2.31646 16.46678 -5.0309176 -1.2584383 0.54310447 12.500725 14.507159 15.7841 -1.8669331 -26.876755 -1.8020818 13.649508 -21.001055 28.582527 15.562255 -5.0788665 19.518763 12.058154 2.8138263 -20.353416 18.232798 29.057957 3.3003373 5.8458138 -2.015845 26.171312 19.046082 -1.6659234 -6.4430814 3.688808 17.326702 30.05969 -23.048355 -6.838088 24.411865 -24.968018 4.8532004 19.893612 -1.3979555 -27.601925 4.798045 -8.65403 6.6805873 21.593613 18.846876 20.686956 -15.431789 -13.0199795 -0.079686366 -22.242373 -9.278457 10.118773 -12.845468 34.487434 11.638224 -16.010723 -5.9723077 5.5840745 9.952836 15.7545805 -7.393598 3.343508 -6.8575087 23.682121 8.589069 -2.231229 -0.34562507 4.2175426 -4.2139316 -9.771072 -2.888139 16.145294 0.38857076 -3.9244022 -3.9785624 0.9628706 -2.1041472 17.581244 8.48575 4.3246617 -5.030454 -8.489166 7.1258492 4.1907396 -5.65017 -4.4246426 -3.606731 -6.559075 -14.374155 12.574152 16.636644 1.4831249 3.724873 2.4941552 -4.5153985 14.325218 14.6132 4.6509404 7.5755315 -0.53139144 5.101469 3.2181613 12.707272 -6.328293 10.324231 11.113704 -2.9372373 -2.3760755 -12.836426 -9.869381 6.8822284 -16.853388 -10.966534 -2.6456175 1.3078878 2.7251563 -5.3169007 1.0746253 16.224916 -5.9826922 -5.1117845 -3.0583038 2.4723907 14.458899 -3.0289395 -2.3048694 -6.2492533 6.492897 -1.08787 -3.5228136 -4.351502 11.822514 -4.2384706 2.1326978 -8.804788 -4.121314 -0.8958702 14.088492 11.029787 5.976451 0.58329594 -4.950183 8.213814 4.0982428 -22.261007 -3.6041203 -3.999419 -4.2410564 -10.385464 -6.97115 -0.29832202 2.0428476 -4.9301715 8.565329 4.5191135 8.042099 -3.838751 2.3907866 5.8389072 12.371055 1.7836057 25.274672 2.3356302 -1.1711124 -10.614467 -0.4824814 2.6878014 -0.30252662 -9.649538 -9.088858 3.3228197 13.147652 -13.111817 1.5954067 -6.247148 10.647452 -5.8367453 13.810563 -4.9555635 16.566534 -6.2811513 2.365702 -17.971085 -1.2621881 6.7201347 7.1846185 7.4533787	2,5-dihydroxybenzoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,5-dihydroxybenzoic acid. It derives from a 2,5-dihydroxybenzoic acid. It is a conjugate acid of a 2,5-dihydroxybenzoyl-CoA(4-).
23584315	0.038946364 4.4305577 -3.6276724 -7.2517524 -3.8597994 -5.9407825 -7.6419654 5.1730776 -2.3582704 7.179951 5.841619 -6.944299 4.6352277 8.080172 5.9501796 -4.53389 5.7773094 1.6830277 -11.134901 -0.9703518 -1.5653856 -7.209359 -5.916681 -10.342734 -2.7037687 -0.7630937 0.899745 16.3339 -4.3479185 -7.0172634 -0.23477142 -2.0248604 4.1001863 4.171184 6.9352384 6.05208 1.0814184 5.841099 -1.0918411 -0.21170932 1.0030628 -0.2916291 3.8814168 -6.8755674 -4.062063 -0.09764469 4.4151573 -1.8895082 -2.212172 5.6309056 9.13694 -4.2414126 7.817045 7.572964 3.0649128 -1.1957483 -4.704286 -3.9012024 -1.6502026 -5.245902 4.61823 -6.76727 -1.744114 10.19701 -3.6381035 3.0630894 2.205463 -1.7914808 4.277388 1.6649591 4.757231 3.0688283 -7.256795 0.6887454 -2.6108637 -1.6275197 -7.209581 6.727957 7.6043825 0.36519903 -3.604901 -2.0581722 0.22134344 4.678297 1.647083 -2.7899294 1.7215269 -4.578004 10.205183 -3.5529757 -1.6726347 0.30262095 5.560249 0.9393768 -0.9576166 0.5145099 3.5514002 -0.33945 -2.044516 -1.9168804 1.5977058 -5.173949 -9.286991 -4.424684 -0.042622104 4.491312 -1.6111225 -4.33082 3.9905732 4.181725 -3.192288 0.77952963 -8.68351 -2.2705615 2.5375276 -5.726259 -0.9301552 3.555317 6.4601154 12.608184 7.209904 1.3049912 4.595409 2.579477 5.885279 -14.5327635 9.468302 9.558923 -2.6697757 7.7618504 6.87045 1.2484759 -11.641603 3.9169276 11.95221 2.0103717 -1.2220541 1.5771194 15.38163 10.441141 -6.581382 0.020078383 -0.7786998 6.4577804 6.7959623 -20.092476 -3.3438818 2.3223789 -13.870218 2.8007424 -1.5638514 -3.996122 -16.08791 5.5566936 2.862875 -1.5033734 7.5766478 7.8597302 11.173363 -7.3576913 -11.374482 2.5570004 -2.2936745 -9.292984 3.7153645 -2.9130027 5.228726 8.204231 -7.437685 -0.4180038 2.8498197 7.1586113 2.6420867 2.286541 -4.2679477 -2.8555434 9.391379 8.44921 -6.598944 -2.6265285 3.098161 0.4576027 -10.552752 -2.3597631 8.222672 2.0447385 -7.5639887 2.306192 0.40190288 2.5880375 5.243166 7.8337207 2.8543217 -2.166811 -2.14595 -0.09806377 8.1745615 0.2420046 2.2591572 3.3293824 -0.022633761 -3.8993537 3.8647754 6.5377135 -0.5774787 -0.73650295 3.925948 -4.9570785 5.001191 3.0823832 -4.3051286 6.001852 1.429961 -8.283457 6.1646533 -0.6110057 0.785198 -0.77385986 4.3573613 -3.5962925 2.8342628 2.996181 -9.418606 1.4690733 -10.936236 2.3980994 -0.49450156 1.2593691 0.8343346 0.1255399 2.5197573 5.435673 -0.08402419 -7.027282 3.1433377 2.1496334 1.0955347 -2.407885 -3.6080077 -6.9880667 -2.1132355 -1.5164821 -3.9753964 -0.8148533 -2.876765 -0.94828176 2.9500523 1.6351221 -6.4363008 4.428618 4.9505897 3.790183 3.1334147 1.9135284 -1.098553 -2.2143283 7.4175925 -6.3187566 -1.4774128 -6.4692206 -3.2220838 -9.527789 -6.808679 1.5603399 -5.745544 3.8086462 2.295165 2.7584453 3.7994702 -0.03258814 -2.8626778 -2.7519538 2.4823623 9.451954 5.362852 0.39019603 0.13473313 4.3428144 0.8928822 -1.5265241 -14.339836 4.6799307 -6.126046 2.0629265 6.6675224 -4.811639 -0.9933061 -1.0431434 9.91491 5.590117 6.9146776 3.6421938 8.497453 1.0169637 0.13320352 -8.99304 3.6871645 0.6566359 3.1284297 6.229119	Callophycoic acid F is an organic heterobicyclic compound that is 2,5-dihydro-1-benzoxepine-7-carboxylic acid substituted by a (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 3. It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a diterpenoid and an organic heterobicyclic compound.
70679039	-5.5824604 11.302858 6.876 -1.4684162 0.9938554 -33.524597 4.14857 -0.77644753 20.022264 8.05188 -0.2998422 -8.558341 -15.70232 9.421262 8.47485 -5.1053867 8.930358 -15.493697 -39.28566 18.958757 -9.64137 -25.689028 -19.353603 -8.825174 -14.230656 3.3553839 5.299989 10.438486 2.4430616 -10.458373 4.3680916 -3.6979027 5.274326 15.001354 27.740099 0.7521337 -9.148841 17.307114 4.8090363 0.609066 -18.022676 7.2710185 -3.038358 1.9864678 -5.4703403 0.18139544 -1.5751381 12.802234 -2.2049975 35.62452 12.421993 -5.3747582 17.453064 3.522725 25.891668 -0.2509977 -6.440708 17.051897 -6.27687 -4.5341997 8.045539 -12.289748 2.5985208 8.941622 -11.062257 0.41410393 8.243873 6.639098 -1.4093616 -12.36365 1.633956 8.024542 -18.180874 6.7722063 -0.5045198 -11.498263 -29.15113 18.289904 -0.99054044 3.7315996 -16.33878 -12.551798 -9.903565 5.1683354 9.926214 -4.3074956 15.43653 4.798204 14.097845 -5.2771587 -2.1499417 0.13006659 -0.63939846 7.1121235 -3.4178405 -8.127689 14.911154 5.0026135 -0.39479405 -6.181138 16.644958 -1.1919347 -23.697798 -1.2209201 14.852802 6.436998 -2.9933162 2.658229 3.1660786 9.153074 -12.943953 10.378623 6.0688334 -3.3895624 24.51405 -16.500702 -7.1835456 9.561254 17.036816 14.318565 15.52021 5.868807 -19.216436 -6.223797 12.008951 -32.33938 27.827345 14.070245 -20.547464 14.13608 0.34318712 8.332394 -21.964575 28.927496 35.41443 7.169257 8.213333 -6.016853 28.079302 23.212618 -13.955194 -0.53952914 6.4842257 8.382827 37.60198 -14.115624 -13.037454 27.97268 -21.658731 3.52799 14.354607 7.09743 -16.834854 7.2865386 0.7927722 8.97216 31.403217 17.389204 34.156876 -7.319839 -31.80801 1.1826895 -15.699883 -1.4741194 10.22977 -4.8446927 46.864586 13.329989 -19.54226 0.124386445 13.283197 19.024502 14.645462 -3.7327785 -5.6909056 0.36957902 23.494816 22.794676 -5.696312 -4.099269 -17.709305 3.8477545 -16.553732 0.9227354 1.8388081 -5.9885798 4.705221 -13.563893 6.364881 -1.2320081 11.806095 8.893986 4.4298124 11.249692 1.119205 12.636515 3.4893987 1.9937307 3.8572776 4.213916 1.1003786 -3.1070077 9.168274 22.917881 8.574263 -1.8503275 -3.0833635 1.1733558 -0.5667801 13.520244 3.4052482 -4.362492 -12.32272 -6.4773374 -8.497205 14.45483 -4.5216484 0.054447576 8.693612 -9.870747 -3.662304 -0.35668942 -2.1811612 16.729517 -7.3579354 -15.829239 -16.130913 6.1849413 6.84068 9.225091 -0.382537 4.2336564 3.7068605 2.378965 -3.7902424 2.6783547 17.545013 -1.6810174 -23.81697 -10.445312 -4.9159994 -1.5343356 -0.5519298 -4.980138 13.908827 4.0464816 2.8941498 -11.730458 -5.0845623 -3.0555184 6.262227 5.832342 -10.82342 9.414153 10.556962 13.557178 0.47016096 -24.60751 -10.691962 6.051754 -11.385062 -11.841109 4.2964363 -2.4810395 3.3238938 -6.974317 11.876934 10.357904 17.883583 -4.3579626 1.9824739 1.0311779 2.6315718 2.345749 25.799124 23.696531 -3.1157014 -11.488999 12.714475 11.489838 -0.0771991 -4.0228615 4.4891267 0.64258444 17.108912 -15.597914 -9.610058 -5.986718 20.759495 5.8509398 10.004803 -10.626758 29.53735 -2.9179144 7.5168347 -26.384369 -4.4191027 -5.923505 14.76387 6.8863115	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is a linear amino tetrasaccharide consisting of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->3) and (1->3). It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
7009565	0.56284475 2.241572 2.097112 -6.879573 -2.7621036 -7.592048 -0.47286963 3.0863059 -2.4267538 1.5108656 4.0939674 -6.0774336 -0.18408516 -2.465821 -2.963555 -4.039366 -3.705996 -0.9022256 -3.717103 1.250643 -8.295354 -6.106792 -4.6109433 -5.9905915 -1.9329778 2.4753385 3.8032796 3.1584947 -2.092271 -5.743384 -0.71572375 -7.02738 -1.300734 4.0951223 4.17746 2.374035 -0.7686308 3.1276395 -0.35924196 7.9443064 -2.1957865 -4.480122 -0.5221809 -0.6764445 -6.3108044 1.0684828 0.27258015 1.8860706 -2.7512028 4.6187077 7.2025156 0.7398523 2.6886218 3.916781 3.8144193 -0.7464319 3.9257903 -0.56867695 -2.1590738 -0.879396 0.121354595 -3.193501 3.563753 3.4807482 -3.191572 3.3308272 4.2994013 1.1384314 1.7652181 -1.0474484 0.81789935 4.8541837 -5.95532 -1.5055772 -4.996938 -1.0957997 -4.0881534 -0.6863935 -0.090807915 5.0367703 -4.850934 -3.430156 -2.365196 2.9679945 3.38076 -3.7210422 0.43453538 4.790967 2.2390535 1.9186347 -1.2525855 1.7486165 -1.4610311 1.7954966 -3.260826 3.1163862 0.88646936 0.28098166 -3.7693167 0.9303369 2.044218 0.8087728 -3.4812446 -3.1117566 -1.7610773 -2.0366082 -1.9530296 -1.5135324 -1.0866474 3.6240032 -3.5990558 -3.8478346 -4.33613 1.684215 2.3008952 -0.91768515 2.240458 1.7705458 3.1057982 3.6995487 4.489929 -0.7345261 -3.422668 -0.7283931 0.7353538 -5.3416557 7.1996574 8.659866 0.16897452 0.06626651 8.1244545 -0.6996379 -5.105831 3.6197946 2.6778493 -0.4365616 -0.127586 -0.9820394 9.613498 -1.3542808 -1.372233 -1.5418692 1.0152042 6.501585 6.164206 -7.1172667 0.5392645 3.3982997 -2.3668869 0.2441563 -0.51421523 0.41639924 -6.4444013 0.5568683 1.1615859 -1.6351132 4.5205674 2.5812657 4.3516173 -0.92582196 -6.937673 2.3132372 -1.5439265 -6.46084 1.2978826 -6.6260834 5.59235 2.581836 -5.275964 2.1556954 -1.0148126 5.3152184 0.16867092 0.50297123 -0.10943426 -3.5932372 6.8519588 5.9755273 -5.434268 -10.766262 6.363452 0.53038734 -3.5771976 3.0460346 2.88688 0.39526108 -3.8236625 2.8615303 2.4400072 6.457441 5.7017813 8.396801 0.26823947 -3.0993447 -4.261338 0.16506621 1.5597461 3.42365 1.5522994 -0.66493213 -4.801816 -0.54732215 1.7031226 5.0626183 -1.3564458 -1.8606396 4.067992 1.6377907 3.183624 3.4934845 -0.4248051 -2.0328586 -1.1389496 -1.0119171 1.6783152 1.4198397 -5.602387 -1.7719388 2.2543697 1.0835248 0.44945765 2.8319786 -3.6310883 1.7794856 -8.50681 -0.23036438 -0.94231194 1.4300902 -5.747505 4.2538366 -0.25878432 3.2618804 -5.537713 -3.0113113 4.96357 -0.45484304 4.5093317 -0.9669267 -0.54351556 1.3574052 2.6402717 1.8181586 -0.7047607 -2.194322 3.206524 -2.7988546 -1.487582 1.7831306 -4.5877867 1.9213765 5.621243 2.6826837 -0.5899272 3.6095693 -2.3619165 -0.8206295 5.177188 -3.718156 2.1272986 -0.62518984 2.536412 -3.551185 0.41966432 0.07836873 1.7304232 2.8645177 1.96974 1.5597309 6.455565 -2.3473635 -1.4802127 -0.36141706 3.1346395 5.032419 6.089048 -0.7838041 2.4334702 0.96037525 -3.156708 -2.561191 -4.6186924 0.8696176 -3.0393775 0.34413773 6.4078536 0.34763926 -0.77420235 0.6444809 3.563112 -0.11625786 10.413389 1.8685825 4.1071267 -4.899846 -2.1124463 -5.8048 -0.8511658 0.25591117 4.6707363 1.8844976	Gamma-Glu-Leu(1-) is a peptide anion that is the conjugate base of gamma-Glu-Leu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Leu.
11954069	-3.9196153 7.984174 -3.9441211 -6.5172243 1.0191299 -15.232307 -7.013902 7.7527475 -5.531085 5.733981 6.3017383 -11.739651 1.5611005 5.52865 5.703304 -5.9441166 4.062361 -0.008517284 -17.73816 8.836324 -11.867365 -9.311169 -3.200715 -12.63527 0.7632495 4.8350916 2.5096953 10.846938 -6.2365785 -11.129936 -3.3323967 -5.4926157 7.214055 10.825874 3.0044072 8.120311 0.12810798 7.5205097 2.7866468 8.703569 -5.097333 2.2002678 2.7506301 -4.8468175 -8.22531 -2.0951662 9.199304 -2.3570173 -5.1160555 9.144608 11.09415 1.1391759 6.3136444 7.7256165 3.5212395 -1.049653 -2.684808 -4.286875 -4.790721 -3.3921175 -0.65402544 -4.346557 2.7209196 5.3195453 -8.262399 4.4568133 2.2111447 5.690023 -2.012143 2.6002693 2.4491072 8.187735 -7.141332 1.2538469 -4.86802 -3.2852392 -8.442698 6.58533 6.8434415 11.841533 -4.425896 -7.688541 -0.678753 3.803498 3.1939435 -5.031536 0.0015849844 0.7730411 9.98903 -3.2375772 -1.1579348 -5.3329153 -0.7597771 5.769212 0.9156683 1.5084695 1.4843161 -2.0626373 -10.774128 0.4721539 -1.8352933 -1.8785498 -9.99251 -4.4855866 5.6069603 -2.2322557 -1.3950155 -5.569744 0.7076214 4.59538 -8.243939 -5.6387544 -8.115687 -1.3203595 8.658316 -6.318966 5.0708427 3.7881145 4.6864495 12.084656 3.7833478 -1.434535 -10.00595 -3.0939624 11.775465 -11.879302 12.736884 14.272869 -4.64857 4.350624 12.78875 4.70189 -11.284757 5.762336 14.282641 3.2352476 -5.039964 -5.68681 10.964355 8.091518 -2.8794892 -2.694921 2.1352532 11.678674 18.03604 -11.958591 -4.099806 5.470106 -12.059225 2.8227181 13.126811 -7.145742 -17.767267 4.12294 -4.554102 1.2986456 11.188444 4.5850897 5.587215 -11.196487 -10.906758 0.08433251 -6.494491 -7.693796 8.243651 -9.961777 18.965902 7.597135 -9.65947 -4.1361723 -4.030684 2.253353 8.445327 -0.5180136 3.6227508 -5.7363286 13.791376 6.0881386 -12.476646 -6.981569 13.642936 -2.6589746 -11.916959 0.43731472 9.78662 3.0337524 -11.405531 1.6083828 0.7084915 5.3886514 14.705525 2.7710066 1.1250539 -5.0486164 -8.994931 -0.42535704 7.041748 2.7979186 0.63025033 -3.6343691 -2.590452 -14.601322 3.8424454 6.9048624 -0.7358368 0.9563899 4.313717 -1.4055426 10.86945 6.309604 -1.0335054 10.095139 1.6382327 -1.2451398 9.219307 4.981624 -10.335866 2.1984184 2.6721222 -3.8771155 2.5532286 -6.1940618 -10.577157 -0.046369523 -14.374431 0.18842196 3.0344448 1.1710005 -2.740559 -0.1670616 4.7602477 13.171427 -3.5720532 -6.4125457 -2.0862892 2.13894 3.867567 0.73932135 0.12036206 -2.9002995 2.2286334 -6.4409823 -5.4799237 -0.10877949 -0.019085139 -6.398621 4.52151 -2.13502 -10.620487 2.6777582 10.618705 8.364009 2.7859366 2.6192305 -6.020616 0.8958257 12.626619 -8.841296 1.685645 -8.28181 -0.6924772 -9.890958 -7.6210666 4.164711 -6.7698545 -0.48662207 3.2248137 1.6979337 7.7028646 2.117192 0.7926023 -1.2704117 4.1790004 14.383437 17.439468 -3.8239315 2.3205233 5.922703 -0.4851058 -3.3037772 -12.920244 -8.293422 -3.0832136 9.712123 10.4887905 -6.0544243 3.0877626 0.4934625 11.045429 -0.39202774 10.096055 -1.7623516 13.311719 -4.4894247 0.9948289 -10.093843 5.4821134 -0.38070562 7.270873 6.795194	7,8-dihydro-7-hydroxy-8S-glutathionylbenzo[a]pyrene is a glutathione derivative in which the hydrogen of the side-chain thiol function of glutathione is substituted by a 7-hydroxy-7,8-dihydrobenzo[pqr]tetraphen-8-yl group. It has a role as a mouse metabolite. It derives from a hydride of a benzo[a]pyrene.
5283853	4.849099 6.1734433 -1.3560815 -3.2191195 -3.9305599 -9.863906 -3.2867434 -0.005794859 2.9147546 8.925264 4.638666 -8.907915 -3.2239995 9.529559 1.6175141 0.60024863 9.783701 -4.373922 -12.64804 7.138759 -8.366109 -10.194039 -9.154468 -3.2439122 -10.698836 4.446239 3.011932 15.418148 -0.84181637 -7.998811 1.1712415 2.4623175 -1.2100673 8.627117 13.545991 0.41423717 -2.6638057 6.2230797 -5.0755844 2.4731185 -8.156519 0.8015772 9.149384 -0.17991279 -4.5641036 -1.7991614 2.8285177 0.6747391 -1.8934205 9.2230425 5.7627583 -3.0984838 7.065133 -1.6130205 5.375871 5.3299513 0.279745 7.7670217 -0.9676134 -1.0706437 6.815003 -9.892298 -1.3196354 10.929921 -5.4325433 -1.8570919 3.5718465 5.2444043 2.4444711 -6.0183864 -4.3766465 4.3566117 -7.7766004 0.49725512 3.638933 -7.098848 -5.313772 9.1684265 3.0925376 3.777518 -4.3743644 -3.6920156 -2.771418 8.4613495 3.2499814 -7.7665954 6.7312303 -2.6499834 12.283523 -4.98539 4.077934 -1.702801 -2.641255 2.8459969 -2.3771524 4.571274 0.4377442 1.5969398 -3.6639836 -2.75665 3.1404555 -7.5752563 -11.053586 0.54604506 6.3793497 4.92302 -8.661246 -4.92666 -5.6967688 8.490699 -9.608608 3.5189536 5.5325613 -0.9709803 7.7640615 -7.734245 -0.41825283 1.9829428 6.7810397 9.090887 5.327202 3.4944897 -6.050975 -2.7896547 5.9205446 -12.713647 11.752596 6.330271 -7.7688603 8.066077 4.370295 2.2737763 -10.65966 3.4252095 10.688598 1.7699457 6.5291657 3.0624309 12.616685 7.9943805 -8.264934 2.2041674 2.4927697 5.248941 4.7652016 -6.4180403 -8.224255 7.7256055 -7.128106 1.3270797 -1.2793851 -1.817239 -8.363641 3.2129261 5.0229526 -1.7473001 10.152969 6.186419 10.465197 -3.797497 -11.018214 2.4469032 -7.362326 -4.737354 -10.867522 -3.5995748 13.685262 3.4649842 -6.717055 -2.3319137 -0.34073094 5.978089 2.826256 2.3648815 -3.5021403 -3.014485 3.318554 11.68953 -4.209623 0.24030384 -4.1270514 5.379022 -8.47399 0.7408351 5.756173 0.43361884 0.26827994 -2.7656932 3.9095986 4.338749 9.003319 8.840479 5.482254 -5.9888105 2.2417288 4.1768804 7.3025885 2.1624835 3.8786025 3.7620916 3.347266 2.1160247 7.161647 8.977868 4.7301626 4.4492917 3.019877 0.2830745 2.6720238 7.098944 1.2521695 -2.0088866 -7.022791 -6.951641 1.0879209 3.359119 0.05174309 -3.7728882 1.500045 -1.3464055 3.73126 -5.7957354 -4.6175222 3.378658 -1.0153499 -8.357076 -7.089358 2.553441 -1.1400869 7.599315 0.31486836 -1.3715689 2.9838178 0.616218 1.6489813 3.2762175 6.96517 0.799385 -2.7392564 -8.588253 -6.979558 -1.5116935 -4.2957807 2.2547278 -2.795105 -0.18594871 -1.8391751 3.728345 -3.3943923 -5.7013946 5.5895243 1.2638026 -4.611219 5.4888 1.3989966 9.142723 6.0572224 -6.3764205 -1.6377468 3.9913101 -6.3674936 0.30672324 -3.323307 0.5102644 -3.6084054 -2.6620333 3.504147 -2.7658725 6.877829 -1.8828354 -3.017557 -2.1117306 -2.9963238 5.805419 10.482722 2.3459823 -2.1959724 -3.757149 -1.1559713 -5.9984746 -7.9292026 -3.2421863 2.6717186 -0.66491014 2.820763 -8.742855 -12.161849 -3.5141442 11.76942 4.482918 3.7120237 -2.7692423 14.572029 -1.29197 -4.0113444 -13.791324 0.9240189 -3.4052222 4.755647 5.2290206	Beta-muricholic acid is a member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 both have beta configuration. It is a member of muricholic acids, a 6beta-hydroxy steroid and a 7beta-hydroxy steroid. It is a conjugate acid of a beta-muricholate.
24798694	6.5364165 21.265108 2.0742164 -4.7933984 5.958114 -24.31541 -3.3620987 14.619072 7.338377 13.099621 13.919024 -13.8962755 -2.104755 11.365679 5.3190513 -7.706277 10.022814 -1.2998849 -33.61145 15.478909 -19.633692 -18.948908 -21.526184 -14.102659 -17.426115 6.5732136 4.1631107 19.454306 -5.9990945 -13.719875 0.6788707 0.46527368 4.7377043 16.239975 20.135881 6.837502 4.5830984 17.058044 0.037424386 1.9355042 -13.999452 3.3971503 -3.0756676 -7.966261 -18.043705 -1.96302 8.609833 -0.91623145 -2.3000255 10.62629 20.031572 -0.79289526 12.094481 10.721169 17.795572 -2.4048274 2.2151892 -0.3993541 -8.364114 -12.250684 5.6410894 -11.776743 10.403809 16.172474 -6.2404146 -1.1679682 7.4435434 4.2323475 5.9206896 4.0634556 0.08105447 7.6302547 -20.01318 8.059677 1.8817623 1.2766613 -18.36761 12.313004 6.5862975 7.9334025 -8.325417 -10.739797 0.0381663 9.566923 2.825773 -4.2032957 12.266121 5.0100255 17.920687 -12.421208 -4.2400317 -2.9291546 5.8886776 4.0504665 -7.2930174 0.58239806 13.5263405 -2.5749655 5.2967196 1.6990125 9.29712 5.579382 -13.879828 -2.061874 2.4354315 -2.341751 0.015362665 -1.6096426 5.941859 22.083221 -18.182516 -4.986377 -10.608826 -2.3679357 16.030518 -3.8239598 -2.701784 0.61921704 13.9068775 13.8287735 15.967474 -1.1342899 -26.662575 -1.705771 12.526737 -22.48236 30.377241 14.319479 -5.0074687 22.258694 12.73027 2.2945912 -19.311184 20.158192 29.630302 1.3986137 8.984023 1.966792 26.617462 18.782663 -0.8159054 -6.743146 4.382258 17.830126 26.341438 -21.095194 -7.5628843 26.972574 -24.135527 3.3235965 16.527592 0.29420763 -25.1986 4.068044 -7.532985 4.78589 22.071373 20.148014 23.111595 -13.80325 -14.887839 1.1755439 -23.826626 -10.505289 6.95302 -12.056635 33.005157 11.752513 -16.050325 -4.6036773 5.384451 11.387202 14.229775 -6.8247037 0.5694561 -6.639444 22.078207 10.203173 -0.89718646 -0.6697085 1.0956295 -2.4409974 -8.660308 -2.4100556 15.635119 1.0389668 -0.812518 -4.316285 3.1552029 -2.4830384 16.208105 10.808731 5.1291685 -4.9419994 -5.574105 8.311335 3.8226366 -4.094013 -3.0731008 -1.6545577 -7.483094 -11.722777 12.633153 18.287006 3.315474 5.0297785 2.4879413 -4.36038 11.559976 13.692261 6.176736 4.136484 0.26469684 2.8196044 1.5384159 13.23925 -4.753576 6.8871984 10.552606 -0.89058226 -1.5408111 -11.925187 -8.692932 8.431982 -14.877695 -12.141531 -5.67245 1.3140103 1.4413105 -3.0247843 0.051296234 10.876047 -4.7342563 -4.2922864 -1.3684244 2.0792909 18.122326 -3.285367 -3.145214 -6.8611465 4.8874607 -2.2416308 -4.781572 -4.174293 11.606916 -3.446029 1.7547922 -7.977778 -4.019396 -3.7218034 16.145628 9.615829 4.7370176 1.6687095 -3.2981863 10.131187 5.749685 -21.513924 -5.3190956 -3.0370574 -4.9250975 -9.183926 -5.346242 -1.4345658 3.4033709 -4.9405937 8.383797 2.3960085 9.675507 -5.0964365 0.22681129 5.9601154 12.343147 -2.0188339 23.691168 4.578432 -3.3737266 -13.569914 -2.0130396 1.7215067 -1.1014242 -7.7522216 -7.38315 2.3403418 12.399785 -12.911788 -2.9037502 -6.8077216 11.551118 -5.7836013 12.982919 -6.0806813 17.868309 -5.9935594 2.007731 -19.914326 -1.3709981 6.206896 5.53201 9.262939	5-oxo-furan-2-acetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-oxo-furan-2-acetic acid. It is an acyl-CoA and a gamma-lactone. It derives from an adipoyl-CoA.
736186	-0.98740333 2.3833187 -0.43297577 -2.2806025 -0.36082938 -5.8192363 -4.0505347 0.390485 -2.364842 1.8972334 7.264151 -5.430988 2.6318412 5.3428397 3.9892473 -0.41364673 2.7588165 0.49290892 -7.1840234 4.5874057 -1.7554572 -2.681851 1.2708216 -5.5700197 -1.2047069 -0.42642495 1.318354 7.2886705 -2.11825 -2.4671695 0.22908816 -1.1450495 2.082521 3.1616073 2.3247442 3.233336 1.7014939 1.9870882 1.1894099 0.2209512 -0.8868023 1.87666 -0.4337116 -3.6246927 0.7743239 -1.7631387 3.6593573 -2.8314886 0.40439945 2.2032864 4.0744596 0.06371839 0.4145218 1.928237 -0.64157605 0.64611125 -3.2449236 -0.22283843 -0.59990686 -1.3365325 -1.5568223 -0.63671935 -1.1902903 2.7159925 -0.8033279 -0.4740867 0.6934353 0.47094077 1.0761298 -0.16634363 2.7137232 0.3991816 -2.05319 0.7056214 -2.103629 -2.4267912 -5.7872405 5.8625975 4.667646 5.3018694 -0.06402246 -2.8621292 -0.5843199 0.7914921 0.5928236 -1.8348535 -3.9575872 -2.1563127 5.356863 -1.8032243 -1.0038316 -3.1115828 1.7195607 1.0626295 1.0514297 0.12870023 1.1906624 -1.071117 -3.6595328 0.08582773 1.1563067 -3.6212842 -3.724567 -1.7148561 1.0062087 2.0272553 -0.57932466 -3.7626872 1.8083552 0.37460083 -1.580275 -1.723213 -3.903137 -2.5340614 4.025776 -1.9067765 0.6951199 2.5593207 0.95254195 3.722888 3.0521004 -0.7711519 -0.8020245 -1.3038949 4.588929 -5.140353 3.636649 3.8898008 -3.3593295 1.1653804 0.99526215 -0.22195287 -5.858817 0.22440276 4.5086775 2.8570988 -0.83818513 -2.8391619 3.8618753 4.294483 -1.273607 0.5713614 -0.83711535 1.6640525 5.590549 -6.848215 -2.5862544 1.366575 -2.537251 1.0111047 3.2008877 -2.0784621 -6.8990393 2.1673703 -0.2999736 2.0022345 2.2313106 0.6016867 2.5181491 -4.333881 -3.4889307 0.58608204 0.2502374 -1.7311434 5.21634 -1.5337414 5.7081623 4.714034 -2.232986 -1.8980502 0.55873257 2.8778682 2.784622 0.22379495 0.7793031 -0.47872168 3.9356318 1.0320002 -3.29793 0.33425432 3.4299233 -2.245324 -5.677906 -1.9180546 2.443888 -0.8481031 -4.7498627 0.6058627 -0.96645623 0.7334792 3.4391482 0.1204323 2.0727897 -0.45584387 -1.5584255 1.5222443 4.7511454 -1.7552899 1.2048136 -0.2710346 0.8911662 -2.4748132 1.7197994 2.067307 -0.3752701 -0.86418027 0.32264775 -1.9611504 3.824167 0.69717443 -1.2605658 3.4897144 1.8065975 -1.5936358 3.6875827 -0.20018855 -1.0342298 0.41015938 0.8255783 -1.6976296 1.8965908 -1.7409924 -5.219263 0.8109119 -3.742664 0.6411487 1.9290934 0.579466 0.23597273 -1.0275083 2.2984014 5.974481 0.07156192 -2.0037618 -2.0585523 -0.80829227 -1.530358 -0.3813767 -2.4131818 -1.8308406 -0.5140795 -1.7884127 -1.1008533 -0.36012328 0.7671502 -0.313049 -0.06073031 -0.13064021 -2.2781956 1.3364629 1.059772 3.427903 1.3528264 0.5618683 -1.9812962 -1.2508512 2.2841797 -2.8060374 -0.010191865 -3.182997 -0.44399396 -4.002592 -3.7034829 0.64122933 -3.821905 0.98097485 1.6085418 0.28548017 0.5171079 1.156464 0.5518266 -2.2273118 1.0178766 4.963956 2.9589167 -0.5374612 1.6509231 3.3611283 1.3206503 -0.4261754 -6.077028 -1.2366378 -2.542235 3.4059246 2.5313454 -1.7846966 3.0749197 -0.3896861 2.8983126 1.344403 0.86046124 0.19877948 2.9985745 -1.3523194 0.78887737 -2.3475177 0.591226 -0.80317545 2.585346 3.6137643	Isoferulic acid is a ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring. It has a role as a metabolite, a biomarker and an antioxidant.
135398576	1.2424419 16.303185 0.83317894 0.7105713 3.2029696 -25.3972 -0.02949132 8.086968 14.912247 4.8051014 3.8582542 -11.982153 -8.01823 14.878333 4.536007 -3.100253 6.0387754 -4.113645 -29.97867 13.853277 -11.41583 -14.994497 -15.959141 -6.709534 -12.689388 1.9179449 -1.4523695 9.193745 -0.013932064 -8.398852 1.2396502 2.1983159 5.970507 11.045514 20.474415 2.368925 0.07583606 10.151662 3.212799 -4.2151246 -10.453263 5.6978474 -4.735765 -4.5057883 -9.817467 0.991856 3.025408 3.7258077 0.32806298 12.691476 13.197057 -4.4867883 8.162428 6.4526834 14.954279 -3.0169802 -3.312396 0.92233247 -8.624282 -6.2423053 3.1774313 -6.2812233 5.7479596 8.435864 -8.941058 0.93652564 3.2361536 6.149634 2.0130334 -2.5195587 2.8379114 5.3260403 -15.75929 3.8492742 -0.4279747 -2.5432782 -17.607363 14.114528 3.2233658 6.1031294 -6.530934 -11.243571 -1.1197886 5.937999 0.22671233 -1.4945626 11.989946 5.1855383 8.517165 -8.644732 -3.4484901 -3.6881566 2.3933578 1.7082858 -5.3850613 -2.0444846 10.986096 -0.5967541 2.412397 -2.9486008 7.6375937 1.4185132 -16.125393 -0.48480153 8.696842 0.20460865 3.5876963 0.4080263 2.9569366 10.223114 -11.241151 0.32971007 -0.7121715 -3.34873 17.935286 -7.322738 -1.6507485 2.8323407 14.597077 9.849097 13.43901 0.2703196 -22.80559 -3.3170137 9.36307 -17.428255 23.872871 9.960042 -9.097262 13.674272 4.0477486 4.424081 -16.3768 16.005722 29.259945 3.5716202 10.692659 -0.9761245 19.579205 17.702728 -1.8188272 -4.2993126 3.9251115 9.414163 24.578165 -8.483259 -7.6265845 21.860073 -17.690527 2.7411296 14.826648 2.9687388 -21.74029 0.6202825 -2.8354635 6.6601567 22.096663 12.582247 17.177542 -9.654948 -13.172474 0.49243963 -18.466805 -3.192412 5.520423 -10.666314 33.533592 8.670318 -10.1441145 -3.6548157 7.667694 7.0179105 13.158415 -6.810607 0.14135104 -1.7442898 15.35732 7.1598926 4.029366 4.679868 -7.641692 -0.2792412 -7.5676494 -3.6785996 9.310454 -4.953603 2.2044578 -7.056881 1.883243 -6.588468 14.300791 5.821734 3.4867089 0.9689094 -4.6685185 7.9996676 1.9681807 -4.2453284 -3.4919324 -1.2471021 -2.0523858 -6.3050375 9.321646 14.966724 6.8697596 4.6494765 0.52833617 -4.1323586 7.2149873 11.249646 4.9119163 3.3890326 -5.091008 5.65231 -0.8466121 10.290932 0.4120271 5.697863 5.8373094 -5.322394 -4.7622643 -15.117492 -4.97113 6.3968663 -7.57414 -13.105977 -7.2572846 -3.2652311 5.8794084 -3.020813 -0.7413955 7.824268 0.16367134 1.6949936 -4.190016 0.77480614 14.103512 -1.7577283 -6.7307577 -5.7524767 -0.27149296 -7.1483502 -6.051912 -1.4844475 8.96397 -1.5536213 2.0639408 -6.9905357 -1.0579752 -3.6910186 8.307648 5.285571 -0.16472049 4.9970336 4.4070716 12.3068075 -0.8425285 -19.443764 -5.763427 0.8708411 -7.323663 -5.392998 -1.4100211 2.9611306 1.0917091 -4.01998 6.794451 2.817869 5.0927467 -0.8847373 1.2075081 6.084112 5.7711935 -3.7113607 18.496265 10.717095 1.4730304 -10.721461 2.0728865 4.5649676 3.6734052 -8.110643 -1.7567459 -0.54150754 7.7652507 -12.511881 -3.6890442 -7.1259384 8.633409 -2.5086129 4.2213197 -7.879991 16.251333 -5.6513233 2.0401556 -12.681855 -4.716121 -0.8265998 4.9155006 5.201744	GDP-alpha-D-mannuronic acid is a GDP-D-mannuronic acid in which the anomeric centre of the mannuronic acid fragment has alpha-configuration. It is a conjugate acid of a GDP-alpha-D-mannuronate.
70698349	10.477682 24.807076 7.4501543 -10.911722 4.860161 -25.920523 -9.03625 15.06739 -2.6560888 18.712452 26.634525 -16.402552 1.8659573 9.226512 7.567158 -12.929411 9.230996 4.0522895 -37.38466 13.128575 -20.235231 -17.385668 -17.011154 -20.55917 -20.3772 11.169307 5.3025155 24.215815 -10.81122 -18.478298 -1.061708 -6.6679068 -1.1642288 17.251698 28.588171 12.804086 4.2374167 24.041822 -0.07967287 8.598168 -11.183757 -7.8020563 -5.3642793 -8.910355 -22.050444 3.7233407 8.373046 0.6076146 -6.523051 9.579486 28.107407 3.1398482 18.890501 14.19036 19.733139 -9.468343 1.1350429 -1.2106867 -9.046585 -14.622469 6.3954015 -17.768831 7.2639246 20.645613 -0.22547448 -0.10619389 9.312592 1.3533006 8.638175 -6.8384132 3.929161 5.1637983 -20.952217 7.335935 -2.2342393 5.2528214 -19.888784 13.0125475 9.392688 6.9639893 -10.056145 -9.308978 0.8252298 15.154523 4.119734 -2.3318331 10.746503 7.279806 22.228563 -14.890088 -2.2842295 1.4545798 12.653087 0.09428485 -10.057507 -0.28277794 13.907658 -0.3403191 6.6349854 6.410346 12.254508 8.923784 -13.77147 -1.4760418 -8.747404 1.2616141 0.6083962 -1.6738986 11.614687 26.0119 -21.26587 -3.9898183 -19.683477 -6.421117 14.057134 2.882792 -9.343031 5.558576 18.411802 18.36703 29.338451 -3.435041 -20.117903 0.5382515 19.349113 -36.716675 34.18926 25.165983 -5.861037 28.47229 19.180046 -6.5247674 -19.507935 19.091547 29.333508 -1.4165205 11.125308 -0.8286098 32.54286 18.322136 -1.9308026 -6.2883058 6.9129996 19.020126 31.515417 -31.803844 -6.5137324 32.535824 -27.058292 1.1068897 13.235694 -0.28834152 -29.24577 2.750747 -7.108715 5.5002728 15.928439 25.519062 31.413475 -12.834599 -20.064518 7.517752 -20.385061 -13.684222 16.645916 -10.374633 25.909443 19.010891 -19.982647 2.9064996 6.571146 16.460663 10.128423 -4.0692577 1.9213723 -4.8725615 30.394402 10.734623 -3.0813491 -8.09495 1.5888563 2.3222044 -9.201261 -3.7295392 16.507915 1.3632069 -5.815987 -4.3973665 6.5171113 4.466152 14.630109 19.63223 2.9566529 -4.0707636 -5.089068 8.89658 7.245073 -0.7657894 1.4521221 0.7591419 -8.089025 -8.9926 12.264484 16.093533 5.724179 0.11309473 3.2326226 -7.3664737 15.225772 10.233637 -0.9431628 5.29417 6.109197 -3.500174 2.2305133 7.4680524 -1.8447889 1.2703152 16.468918 -3.4188547 -5.2693315 -0.7378324 -13.313399 8.932569 -27.375212 -6.307937 -9.974838 -2.678538 -2.4762392 1.5861074 2.6936946 13.746753 -5.4967937 -10.8402195 4.283641 2.2732987 25.327898 -7.367675 -7.6360807 -9.453151 5.357758 -1.2325336 0.0685949 -8.894574 11.469705 3.0820818 1.317538 -5.2173204 -6.0117483 9.255473 20.100803 8.988866 5.074314 1.0315894 1.4640331 3.6525073 12.052019 -19.740839 -12.053123 -9.089636 3.0866778 -10.852858 -6.2668314 -6.509791 8.34218 -2.5816467 10.769563 0.850283 16.1967 -7.7060533 -4.3173823 4.845021 13.669682 0.9625514 19.133902 14.566873 -0.5049529 -10.662619 7.089046 -0.31124544 -2.4994261 -1.379412 -11.766439 2.76456 18.445185 -1.4109507 0.58482695 -11.886395 12.398118 1.3660301 18.956968 2.143262 17.459553 -6.797295 7.866872 -15.818171 -1.5232315 10.13746 5.5346947 8.068345	(6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA.
56837663	2.9124508 9.606556 5.600291 -12.187411 4.6815577 -15.893288 -3.879848 8.715989 -4.1131024 6.0788364 8.194353 -15.873547 -2.7102332 -2.7401507 -1.2736543 -7.389241 -1.6395187 4.3171487 -23.73168 3.1878262 -12.275727 -12.909992 -4.1271152 -22.819862 -7.476384 13.922616 2.302333 13.012434 -8.405595 -11.555902 3.0687304 -8.596099 -0.22018808 13.228016 16.844843 9.658874 -10.619288 25.685856 -3.2356544 12.026617 -9.188238 -14.096386 -1.6355093 -2.5048559 -16.526018 -0.35730934 -4.7621336 8.661533 -1.225817 20.058964 13.566004 5.2493906 12.888483 8.484307 14.204022 -10.535847 2.8088055 2.2432184 -0.14911617 -5.575956 -1.8616258 -20.54146 4.4598503 21.53196 7.4912615 0.637125 0.44831526 -1.0362494 3.0149343 -5.740975 -0.8802811 -0.9848807 -10.510844 11.217152 -3.679965 -1.7786207 -7.4785275 13.12931 0.33757496 3.0869658 -14.8503475 -6.628555 -0.87417805 12.415311 6.0498395 -2.1246881 10.573689 6.5535593 22.213776 -10.235734 4.050964 9.450552 7.784571 -0.96005857 2.177324 -2.4810455 5.2587233 1.8460921 7.8232903 11.503829 12.063503 8.208401 -13.075308 -1.4380021 -8.679729 9.094833 1.9044384 5.1305 5.6114984 15.928007 -10.731854 10.469892 -10.128971 -3.8913302 9.020996 -6.511137 -4.765548 8.584465 13.919149 17.96209 21.686474 8.176536 -17.44537 -2.4878345 7.994048 -29.35481 16.945652 20.292427 -2.9700217 12.619231 17.766672 -8.101887 -10.504201 13.427242 19.356817 -2.702016 8.808746 3.0103261 27.353092 2.895897 -14.173647 1.7474594 3.442496 9.6698885 26.788975 -26.014145 -11.28263 23.166237 -17.98386 3.6461673 9.680019 1.4156983 -13.75686 6.9404707 -9.128751 8.129713 16.864141 20.1184 30.660366 -3.0438507 -22.585411 3.356371 -12.763182 -12.849452 14.777711 1.441125 21.749529 16.283657 -10.677969 11.995077 9.458679 19.130463 0.7332034 -0.92630696 -5.6132374 -0.8194493 27.288223 14.447514 -22.20565 -23.277151 -2.3987365 3.0402968 -11.722309 3.9228108 12.780674 5.91934 -0.54706925 -2.7106342 10.009164 14.409481 6.911044 21.832125 -4.9043407 1.0839427 -0.6531775 5.302586 1.0412297 12.193941 9.123347 2.5192697 -9.960837 -2.0436926 7.9494915 11.143755 4.6583033 -13.372772 -0.63283706 1.5340837 -0.42504102 4.48035 -4.8713174 -3.0965505 4.947085 -15.601611 -2.387937 3.7160578 -13.259347 -2.088991 15.4854965 -9.180499 -6.2825894 8.293587 -7.6470833 11.095632 -29.538774 -0.7987105 -12.101252 1.4146074 -9.300624 14.021584 -0.52172774 3.1227121 -8.673796 -6.235599 0.7196673 0.5312757 22.118624 1.8182384 -12.419399 0.18976693 -2.439652 -6.77455 5.231251 -4.934213 10.875544 6.832097 4.327872 -8.009525 -7.1558723 11.30294 10.788949 0.16609347 -4.030716 6.570554 5.306054 -1.8354882 9.664168 -17.807348 -13.902593 -5.1505632 0.12896115 -11.506049 0.09129357 -6.875799 10.062765 -2.448349 4.2639303 -8.448763 16.725004 -6.3402715 -7.887275 -5.8170214 1.4878296 3.6540532 8.68434 23.380651 -7.424034 -9.517254 14.477508 -3.4338274 -7.2907014 -3.1865933 -3.3369975 -3.5011806 19.452053 3.0686057 -0.46822143 -2.1867414 15.6405735 10.270607 15.6242895 1.7164423 18.089888 -1.661606 7.2513676 -18.316378 7.5521936 -2.003597 10.634253 10.162556	Beta-D-galactosyl-(1<->1')-N-hexadecanoylsphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
75918	-2.7119975 2.5521758 -5.824413 -0.980881 1.5948142 -11.394055 -8.545948 3.1678689 -4.8574667 7.3111362 9.961904 -11.277067 -0.5853416 6.8678713 7.360331 -4.2167673 0.22035465 -1.1339794 -15.737147 4.430585 -9.200425 -2.8638878 1.3856956 -5.2606215 1.2325428 -2.6276019 -1.5155313 5.7212567 -7.3594494 -6.789177 -5.121641 -0.91965735 1.419214 6.152346 -2.3203082 5.9153557 -1.7776531 3.4968276 0.67039347 0.21996248 -3.4493897 0.97364867 0.3643039 0.63416576 -3.82216 -0.78009695 11.569094 -7.0721 -6.818268 5.1084266 7.5795927 3.2458794 6.028709 5.337935 -1.0039792 2.6242268 -9.095319 -2.713424 -6.580762 -2.2744184 5.491506 -0.57671726 -1.0639989 -3.4145162 -5.4248633 2.9093673 2.8412914 4.113749 -1.9605896 3.5333006 4.6406136 -3.1048408 -3.322523 0.81192005 -4.422778 -4.973692 -7.002629 5.891214 12.786106 11.536002 4.4977922 -8.460587 -3.6028216 3.18773 -3.2290425 -1.8907014 -3.0301874 3.577462 7.576758 -0.06504117 0.3963173 -6.5125356 -6.9661193 1.5837994 0.5332589 3.5272608 9.305567 -5.407454 -6.3366723 3.2686357 -7.18543 -1.228215 -8.541015 0.9591398 5.4015436 -1.5771474 -0.3364173 -5.8099527 4.2863636 2.168675 -14.280548 1.0599533 -2.1447892 -5.080908 7.647685 0.81091934 5.598041 -0.17085746 -2.4205322 10.111856 5.896046 -5.241324 -7.1751513 -8.000611 8.789349 -2.0805554 6.4938045 4.6843405 2.0672596 4.8760767 4.6051373 -1.2694037 -3.4794521 2.6114273 2.0378218 -0.9530037 2.1777062 -10.038197 0.93986106 4.700363 -5.662637 -2.1335003 1.1561712 0.43455887 15.108777 -1.1851933 -5.6893353 5.283474 -4.7844696 -2.234226 11.629007 -9.320057 -5.7056036 -3.989986 -1.7523767 0.38013768 4.953219 -1.567544 -0.33579046 -2.217953 1.103723 -1.3489462 -7.163974 2.313431 8.556641 -5.082715 10.284428 2.7807717 -5.5150285 -5.5739193 5.008199 -0.11017428 7.9782743 -1.2178917 4.2151494 0.49362347 9.974527 2.9436936 -4.796549 -1.5087743 6.0277133 5.1240177 -5.182184 -3.9854355 2.634778 4.1504607 -6.638865 4.198999 1.8761731 -0.93991536 10.992939 2.3751233 3.4262004 1.4319482 -9.091037 -4.1161737 5.375079 0.24171555 -2.09669 -4.7157803 -2.6858835 -17.353745 5.621025 6.552599 3.4870875 3.868634 1.2006223 -1.7255894 11.065834 6.872121 -7.9630966 10.613943 1.1827438 5.672477 6.2022424 1.8397052 -0.18165481 3.3937812 -3.751346 -4.631748 -1.0955796 -13.150508 -7.8287477 -1.2164568 -5.5495944 -3.021671 9.687038 -2.9518497 5.5500054 -3.516199 3.6062653 14.2176 0.2764494 1.5186434 -3.1108093 1.6189277 -1.7594935 -0.38638693 0.5088868 -2.3816996 3.3602412 -8.979629 -3.7092602 2.4088337 -3.0794568 -1.5829666 10.090254 -2.599891 -2.7812784 4.0876102 -0.7699418 8.069176 6.4078307 0.3477394 -9.155577 0.87590134 1.6307384 -4.9931164 2.8087583 -5.876785 2.8988423 -5.3062015 -0.8455652 5.766125 -6.639773 -3.2187214 -3.1941218 6.1912103 -0.14499083 8.228046 2.6918433 -2.0712633 2.0241911 14.972884 12.878073 -6.030921 6.6320696 5.1336603 4.538591 -1.1505941 -8.276928 -10.89823 -5.7522807 8.030824 11.714153 -7.644277 9.875158 -1.9095708 5.799662 0.46714574 7.573759 -2.3930738 9.318225 -3.32677 1.5640326 -3.9029481 -0.107637495 4.7032228 6.7779536 2.8380158	Fast yellow is an organic sodium salt that is 4-aminoazobenzene-3,4'-disulfonic acid in which the protons of both of the sulfo groups have been replaced by sodium ions. It is used as a biological stain. It was formerly used as a food coloring agent (E105), but its use in food or drinks is now forbidden. It has a role as a histological dye. It contains a 4-aminoazobenzene-3,4'-disulfonate.
104865	-3.721722 9.009268 -2.4287958 -6.387315 2.4727366 -8.703939 -13.142105 5.6101265 -4.761513 7.4616003 13.721875 -10.964205 0.6313261 16.279404 8.789448 -5.908414 5.006691 1.4248893 -20.14154 8.436902 -10.45966 -1.9739153 -0.66889703 -11.66762 -6.1821218 -3.411428 -1.1861433 14.744071 -6.363142 -5.980896 1.9308853 2.0461795 5.044785 10.368048 2.4962099 9.133128 6.789548 5.829778 0.6264338 -4.074646 -2.0468776 5.1051636 0.09450108 -6.2581234 -5.421119 -7.75344 15.720659 -8.579222 0.5413834 8.27872 10.863229 1.6422032 9.761074 5.578677 -0.7580366 1.9911561 -4.0499706 -5.928758 -9.515433 -4.200737 0.83380455 -2.7236772 0.5951036 5.6125445 -3.3325555 -1.7066178 0.5463055 -1.2468612 -0.18419787 7.4531283 -0.27718836 2.192844 -7.9275837 4.121167 -5.1411133 2.0524914 -11.353675 13.30288 11.851608 11.604414 2.3308766 -4.4759235 4.313133 1.6131417 -3.8277175 -0.9416853 0.45068106 -2.2388616 15.799341 -4.03858 -6.9502 -13.412304 1.4449832 1.9815217 3.7300074 3.7763019 4.8069506 -0.049595132 -4.7459755 3.3649921 -4.872852 -4.6365623 -7.9599032 -3.5543473 3.540527 2.685918 -0.52896243 -5.2532487 4.360585 8.3567095 -11.347322 -6.768384 -11.170943 -8.287199 9.209708 -5.1408134 5.645158 5.1141486 1.4698929 12.282044 7.765348 -3.5079763 -10.651352 -3.9585776 14.37268 -12.009819 17.099644 7.0241985 -1.7995901 7.617814 9.760063 -1.7179536 -13.881332 6.442884 12.705022 5.4680905 -2.37405 -7.358352 6.3870425 10.627459 -9.233598 -2.6555066 -0.6489444 8.469793 17.476936 -14.571558 -6.5480433 6.5034437 -14.987243 3.9735436 16.453959 -8.689276 -18.649733 4.6217704 -4.3876605 0.18205279 5.4074388 1.7331427 7.159712 -12.81251 -1.2892221 -1.7862872 -12.939053 -3.1301181 9.236928 -5.512899 17.173655 9.339415 -4.296782 -4.9986987 5.113054 -2.9361393 11.725069 -3.9325552 6.840302 -6.8327565 8.792616 1.9901195 -8.566639 -0.17514391 10.189744 -0.56493515 -3.933389 -2.5530055 8.585364 0.8637531 -8.107554 7.1299605 -2.283876 -1.1345578 13.61709 -2.603213 -0.81960034 -3.881982 -3.417994 -3.4369786 0.070142984 -4.789931 0.5893494 -2.01895 3.4099457 -15.389154 5.7806516 8.19284 -1.183978 6.393186 -3.3909948 -2.802439 12.765492 6.854355 -3.8349762 13.252606 4.6333566 8.452275 7.895867 8.46795 -2.6527243 9.472675 -2.4906893 -2.138267 5.429773 -20.838926 -13.151293 -3.11136 -13.809623 -2.7862124 13.364051 -4.9425464 7.2489433 -4.74849 -0.8147217 17.951546 2.4140036 -6.3117933 -2.8258903 3.8820548 0.15334898 1.7729697 2.4290354 -0.9557039 2.8256116 -8.1288185 -3.737003 -3.660745 0.90793383 0.69459 9.919025 -1.4600421 -7.003589 3.1002154 1.1156766 11.237558 14.845982 -1.9424413 -11.135229 -0.96537906 4.430438 -11.194219 0.85507584 -8.441792 -3.3299284 -3.4947293 -9.147024 7.2444134 -7.1753116 -2.0817146 -4.9656506 4.3948245 1.719351 9.032643 4.14357 -3.4716282 5.4073987 12.746235 23.016922 -8.797161 5.5923524 4.952305 3.2785594 -1.0010713 -12.502382 -12.433447 -10.648306 11.144513 10.776213 -6.2541914 8.5369215 -4.361527 9.492508 -2.7803226 7.0862966 2.7511523 13.5789385 -7.2034845 3.2102952 -8.912816 -0.94979787 7.489715 1.4115857 5.553726	Bosentan is a sulfonamide, a member of pyrimidines and a primary alcohol. It has a role as an antihypertensive agent and an endothelin receptor antagonist.
22057616	2.107072 3.0642543 1.8261863 -2.7905447 -3.6598558 -4.5902824 -0.54632527 1.8556427 -3.11655 3.6120527 4.1246443 -2.2538624 1.8651055 -2.1257067 -0.8255248 -3.1374104 0.7220655 1.0802062 -3.1269772 2.0536406 -2.6186845 -4.1185036 -2.1139584 -4.7617693 -2.3967674 2.5735435 2.7917657 4.5276775 -2.108318 -4.0631247 -3.2023175 -4.5592203 -0.16457632 2.3704805 3.673783 3.0940428 -0.2796487 3.968358 0.6250193 6.92693 -1.9031509 -1.6685898 0.9282008 0.49951628 -3.0917263 2.4377217 0.4534131 -0.35109937 -3.3544607 0.024962395 5.7396917 1.4006113 2.8147461 3.9429898 2.9998994 -0.23408593 0.6706879 -1.0863531 -0.36813062 -0.5364636 1.1309183 -2.5228233 -1.1873963 2.2428856 -1.3314607 1.8158345 2.3141637 0.4491861 2.2122138 -2.9147425 3.1608224 2.1622715 -3.740571 -1.4447095 -2.415542 -1.1052932 -3.1442573 0.21582249 0.23271993 1.2925029 -2.3445957 -3.9941273 -0.3044181 2.0721598 2.2004402 -1.4283457 -2.0734715 2.5351756 0.7037202 -0.80615515 -0.24251676 2.0993116 1.2939332 1.976874 -2.7381485 0.8588565 1.367258 -1.4943571 -2.285715 -0.57442176 2.7189672 -1.1749744 -2.6288319 -2.5836425 -3.7096887 -0.73646426 -1.4517748 -1.8128805 1.3993821 3.2926016 -1.0376499 -0.5625949 -4.590873 -0.35002503 0.9606638 1.0279075 0.40184888 1.3920337 2.1523771 2.5923324 3.999752 -2.005231 -0.30353975 -1.4591477 1.5974487 -4.6292257 4.1415696 5.214771 -0.7344157 2.0804365 3.938373 -1.931105 -3.3914504 1.4608825 2.4109674 0.550258 1.4664716 -1.0005616 6.74234 0.7333547 0.5360097 -0.12926808 -0.19377919 4.204311 4.8697376 -6.0078583 -0.43479702 3.5311208 0.47916186 0.074837506 -0.35579336 -0.07042607 -4.0543528 -1.8806422 0.7827641 1.0184568 3.0965567 2.0038178 4.056393 -0.6265464 -6.6388707 2.9948556 -0.009863857 -3.0383265 1.6962211 -3.9098024 2.9161232 3.5629857 -3.5164835 1.8720692 -0.78275526 2.3753383 1.4540534 1.1267992 0.8411344 -0.072561964 4.286857 3.236993 0.061697923 -3.4866357 3.273266 -0.07214798 -3.3531356 0.8601349 1.033773 -0.56909287 -4.109592 1.0116423 1.1150362 2.4962962 3.823322 5.003806 1.7859144 -0.6132172 -2.6297364 2.5967073 3.675239 1.7863714 0.99045855 -1.1173022 -4.2382255 -0.6533736 1.4562585 2.835897 -0.23255306 -2.1331127 2.7150693 -0.15312038 2.8340652 1.5846864 -0.14046071 0.324686 2.1595423 -1.9693754 4.2310405 -1.9179547 -3.1908894 -3.9209788 2.8539748 0.42146578 0.17566472 3.9857888 -3.6998796 2.3012335 -6.43223 1.1052995 -0.36688074 0.74594337 -3.4157069 0.9394875 1.5438327 1.8351429 -2.300776 -2.233715 1.9065481 -0.5110683 3.8350203 -2.7698436 -2.1497564 -1.2538087 1.8115464 -0.12211404 -1.1156471 -1.4675161 1.1877589 -1.9983666 -0.6814132 1.9476467 -2.4759223 1.7976005 4.9906597 1.8250875 -1.6053066 1.2903976 -0.19156516 -0.630387 4.564021 -1.6548392 -0.9516163 -3.2534287 2.0368898 -4.3143783 -0.4667331 -2.2714722 -0.9791929 1.4127584 1.923638 -0.19305395 3.4506612 -2.5845559 -2.5037014 1.9547777 3.8734148 4.410966 0.96024096 1.539705 1.079735 -0.7119479 -1.3300772 -1.8856014 -3.030665 2.1726036 -1.3134949 -1.507986 2.20794 1.0417292 1.1259817 -0.32073924 1.5075626 0.9413064 6.3983226 0.5635821 1.529052 -1.1790252 0.7147676 -1.6096905 0.4042965 0.4251334 3.7690418 1.5584779	2-oxohept-4-ene-1,7-dioate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-oxohept-4-ene-1,7-dioic acid; major species at pH 7.3. It is a conjugate base of a 2-oxohept-4-ene-1,7-dioic acid. It is a tautomer of a 2-hydroxyhepta-2,4-dienedioate.
136168052	-0.011922047 8.954829 -0.17412506 1.117076 1.8533269 -11.197171 -0.63986754 5.5617623 7.318016 2.6039057 3.772054 -8.117836 -3.4853332 12.020495 1.7384676 -4.3985043 2.8772237 -1.4763274 -16.900412 7.686452 -6.145992 -7.5316777 -10.47452 -2.6797557 -7.017268 0.9244335 -1.8829939 4.07915 -0.073002905 -6.8725467 0.7700116 -1.1225559 4.226559 6.1408978 11.238775 1.5389392 0.58948886 4.671176 0.7627218 -3.0510721 -3.9607806 3.3102164 -3.489224 -3.2925432 -5.831274 2.7906897 3.500311 0.97044396 0.4343697 2.1598406 7.8260875 -4.325548 4.013019 4.2271676 5.6517677 -3.7391357 -2.2056506 -2.239891 -7.439891 -3.657814 2.2997103 -2.241621 2.3808634 4.38949 -4.29856 1.4891976 -0.09147522 4.142488 -1.5198731 -1.3530092 0.8893963 1.5481331 -9.422322 -0.9253898 -0.98359054 -1.1477835 -9.581639 7.0554256 2.9261737 4.811714 -1.4821994 -7.1049266 -1.6015822 2.8749373 -2.683212 0.89645976 7.885167 3.3108222 4.7352858 -4.197254 -3.9040103 -2.1739593 2.4785163 -0.49313775 -3.7080355 1.813021 6.388806 -0.74644536 0.49220103 -0.82150805 3.9221208 0.1362745 -9.511218 0.89196247 3.6220841 -0.37326825 5.9938326 0.167809 1.2537619 5.769216 -4.0044537 -0.15344283 -1.7417464 -3.7613537 12.154538 -2.2997448 1.1218324 -0.70510805 7.6946588 6.6885233 8.4572525 -1.9323893 -13.090987 0.2229793 5.5877943 -10.075151 13.540725 5.396879 -1.9010497 8.391658 4.151224 2.5025728 -10.694117 7.9917545 17.497793 2.523849 6.990593 -1.6972473 10.2814245 10.438631 -0.481514 -1.1231207 3.2119803 4.930819 13.869456 -2.2836802 -4.2780623 12.222399 -8.652445 1.0523927 9.125107 1.757782 -16.382452 -0.92462987 -2.1673183 1.8926767 11.302915 5.9874434 9.206811 -6.0777783 -5.289839 0.5850738 -11.635561 -1.5926901 5.1693845 -7.805674 17.858097 4.8123646 -5.4301276 -0.8270066 4.655558 3.0577497 8.520585 -3.5979178 0.6370969 -0.704366 8.3811655 3.988603 3.1626875 2.7984695 -2.983772 -0.9357717 -3.4548798 -4.5958734 5.793798 -6.0630064 -0.39318004 -1.034441 1.7197317 -3.7638478 10.870456 4.195757 -0.078477606 0.7749025 -3.1694276 3.783616 0.44694206 -2.375619 -2.5442302 -0.2505713 1.1809146 -5.9451585 4.8731318 7.0144973 5.3361883 4.412785 1.9232885 -3.823166 5.7037554 5.183863 1.8857924 3.5362031 -1.1829598 5.1516867 0.5283444 5.3735824 1.1125512 5.830684 2.4070585 -3.2155514 -1.4585775 -11.346379 -3.5537088 1.9064139 -5.336305 -7.2369876 -3.1742437 -5.5693855 3.3533924 -3.232044 -0.8375896 4.614852 -0.17259857 1.5220441 -2.1089084 -1.4197888 5.9854198 -2.0844433 -2.1640387 -1.6404804 1.1868386 -7.6204777 -5.2005377 -1.5283567 5.4056945 -0.46689808 3.279674 -1.9420899 0.07292716 -0.438436 4.736201 3.6597557 2.2316377 3.8581932 1.9911627 6.2259455 -0.38114375 -10.783107 -2.6576238 -2.287518 -2.9384923 -4.088271 -3.7150452 1.7291827 -0.05204095 -1.2558753 2.6035004 3.5837634 3.5609396 0.08469457 2.4278624 3.1333363 4.2829165 0.40298134 10.009631 5.645432 3.8727105 -3.9695714 0.10960834 0.82862306 2.1098828 -5.00804 -4.542304 1.3406554 4.9705653 -6.854852 -1.2702438 -2.8334117 3.2803302 -0.86266506 2.965773 -3.6776881 10.149324 -3.8647466 2.3392313 -7.2761283 -4.387687 2.202671 3.9801786 3.0390227	N(7)-methylguanosine 5'-phosphate is a guanosine 5'-phosphate that is the N(7)-methyl derivative of guanosine 5'-monophosphate. It is an ammonium betaine and a guanosine 5'-phosphate. It derives from a guanosine 5'-monophosphate. It is a conjugate base of a 7-methylguanosine 5'-phosphate(1+). It is a conjugate acid of a 7-methylguanosine 5'-phosphate(1-).
71598538	1.7473907 5.013855 2.0822585 -5.509775 0.4275471 -4.6170826 -2.6399994 4.0151544 -3.2206151 2.6263173 4.5020757 -5.6607003 -0.08484249 -2.7473636 -1.7095034 -2.5713658 -0.36789057 3.1416419 -7.961388 0.34503862 -4.367035 -3.0858142 0.08675709 -8.577918 -2.03198 3.8225977 0.6982864 5.258623 -4.1378965 -4.5599465 1.176855 -4.433268 -2.0820823 4.2931557 5.0849953 4.2741895 -3.3897502 9.878622 -1.4070318 4.7483206 -2.4528925 -4.6326675 -0.85209286 -2.6526499 -6.684173 -0.14005652 -1.8791248 3.7978082 -0.62845457 6.4136395 5.305991 2.9689083 4.009433 3.6474228 3.4981003 -4.2731104 2.246035 -0.20958133 -0.44138598 -2.5520434 -1.2084303 -8.265025 2.2790737 9.069368 3.3887014 0.36846638 1.0612237 -1.5616256 2.7910316 -0.01043691 -0.40010378 0.01831153 -3.868731 3.9512126 -2.3448114 0.002732437 -1.9553492 4.9761124 1.2034576 1.9021609 -5.2627673 -1.6438366 0.32025647 4.7351213 2.3374283 -0.8057255 3.609393 3.9537904 9.981686 -4.0801144 1.6922663 3.5946817 2.7245936 -0.3229407 0.9987629 0.31506413 1.6758987 -0.055718273 3.685733 4.237512 4.275046 2.470976 -4.083666 -1.5787346 -5.9543033 2.659799 0.23398814 1.7317752 1.5159407 6.0102634 -2.9844668 2.150926 -5.884892 -1.5595813 1.6687212 -0.4889712 -2.1609046 3.4625587 4.191992 5.742969 7.546588 2.704808 -5.7262087 -1.2186806 2.53511 -9.519119 5.476644 8.020204 0.7137121 4.8000393 7.759731 -3.5205114 -3.7426522 4.1618285 6.4009504 -0.9874397 2.044166 2.6078143 10.925599 0.55435574 -5.8155417 0.3071082 -0.50994885 3.727238 9.360542 -11.619295 -3.2381384 7.978858 -5.9259067 2.136953 2.797847 0.6037657 -5.9409504 2.1923623 -3.3824294 2.7777517 5.8829427 8.3840065 11.497365 -1.3537308 -8.341957 0.9761393 -4.2658434 -5.5609007 5.5732827 0.24779335 6.9408092 5.7189674 -4.4372344 5.931624 3.8452177 7.0706725 -0.33541843 0.2692031 -2.4550736 -0.115039974 10.800664 5.459359 -8.604871 -9.429467 0.5583938 0.3963988 -4.82144 1.8346314 5.192151 2.8459835 -0.9904047 1.4061937 3.7060125 5.957 1.9799156 9.499443 -1.6974214 0.26910248 -0.094266444 0.6091925 1.9297223 5.259464 2.9316223 1.2213092 -4.5308676 -0.9617992 2.6591804 3.9056442 1.5982734 -4.929316 0.13546537 0.34538412 -0.021285206 2.03337 -2.2704585 -0.6782796 3.3752422 -5.9650455 -0.47625774 0.33968228 -5.0947967 -1.6842725 7.2358494 -2.8236663 -2.252613 4.500988 -3.4904819 4.98549 -13.37464 1.1317863 -3.6284406 2.1561844 -4.6645036 4.517005 1.1792372 2.0834978 -3.6155453 -4.4815135 1.2967623 0.40500015 8.682912 0.42768872 -4.631028 -0.40254003 -0.1831084 -1.7411695 2.9544175 -2.242261 4.3371253 1.9810266 0.9225554 -1.427467 -2.531971 5.233944 4.872348 0.22259398 -1.1726999 0.68325484 1.3000149 -3.1836615 4.6349835 -5.864024 -4.32374 -2.0201504 1.5060248 -4.8311806 0.35168165 -3.4666374 4.360147 -0.16578278 0.39675948 -4.258628 5.740182 -3.193177 -2.5701685 -2.238651 0.546286 1.5939729 3.0128345 8.99642 -3.253487 -4.3534875 5.111834 -1.9005263 -3.7784753 -0.48414654 -1.8088638 -1.3190013 7.4477 2.0014422 1.3160428 -1.1685417 5.3127723 3.535572 6.585975 1.3114574 6.723234 -1.4689271 2.80002 -7.173687 2.648688 -0.76621854 3.6717374 4.5487065	3-lauroyl-sn-glycerol is a 3-acyl-sn-glycerol that is the R-enantiomer of 2,3-dihydroxypropyl dodecanoate (glyceryl monolaurate). It is a 1-monolauroylglycerol, a 3-acyl-sn-glycerol and a dodecanoate ester. It is an enantiomer of a 1-lauroyl-sn-glycerol.
6321425	4.8897266 12.285134 -5.1229577 -3.4414225 -9.979457 -18.190964 -13.588955 -2.5159535 12.242994 15.13005 5.0324583 -6.298631 -8.009205 31.08206 9.823504 2.4898856 17.495 -7.2413836 -35.834183 20.473228 -11.898956 -27.738914 -21.023432 -1.2073727 -19.353916 3.7596316 -1.8357753 27.287819 1.0853357 -13.147432 8.710187 -5.04783 -0.72128963 16.728712 29.987373 -2.0589256 -5.6854725 15.201786 -11.881569 -5.6046667 -13.631328 15.452301 13.46269 -4.548175 1.4341087 -16.85755 3.765695 -3.462425 -0.51002336 24.056171 16.158407 -17.246058 17.152401 -3.6586356 15.892228 8.877746 -8.835898 11.851837 -9.987625 0.07458359 12.617435 -13.799705 -6.945683 28.498238 -8.186519 -7.7224236 7.0934544 17.183384 4.7554655 -11.33113 -7.655589 6.2214327 -19.286278 2.5865884 6.2814054 -9.715724 -19.86478 25.12371 7.0076337 15.332843 -16.561468 -3.1974301 5.9489484 11.509552 5.3689284 -14.032331 12.766868 -11.716112 27.213167 -12.212467 -1.9833605 3.2789109 -1.6470237 4.265448 -9.287047 6.8888283 4.367399 5.210681 0.06864384 -10.335154 9.252928 -18.252499 -20.519464 -0.24359402 22.121996 9.480635 -2.8946173 -16.444115 -8.180726 11.779113 -12.648972 4.3717756 2.0487795 -2.5920484 25.060486 -13.199378 -0.11555977 1.9854146 17.263699 9.190933 9.033691 5.519607 -13.58436 -4.33053 17.27412 -36.03371 29.274971 7.307906 -17.438534 16.67218 8.423514 7.589805 -27.447323 21.252968 31.078184 7.561273 10.919543 4.448576 16.516207 25.610138 -7.0859447 -2.467956 -6.6571183 4.2142334 17.998796 -11.403881 -10.628663 19.82364 -19.728878 0.12321697 3.0188224 1.215317 -22.954235 7.81069 1.84215 0.6557081 23.66376 14.104285 16.557472 -12.420164 -23.64238 0.30517805 -14.122551 -4.3212624 -1.1549113 -3.0604079 32.7138 15.384364 -23.061708 -8.179956 9.674077 15.913422 6.7553625 1.7793857 -7.889986 -4.626156 8.618614 20.375017 -0.55189747 4.943433 -11.144161 7.7824364 -15.294043 -2.8472826 4.87906 -9.09393 -7.685346 0.40572092 7.2454824 1.7423255 8.95193 7.6980157 2.6400838 3.4748564 6.191602 2.6792731 7.611467 -4.3208017 5.942607 11.2697115 4.6804314 -4.874165 8.599893 25.680727 10.515349 4.7330894 4.26599 -6.454715 4.3807054 12.359114 5.420719 -4.929279 -11.154311 -11.962594 -7.1777463 10.624851 3.9412491 1.8632641 -2.0287602 -8.898609 2.7867014 -15.955275 -2.3510401 9.098871 -8.6323 -17.937012 -11.514339 2.214285 5.625345 4.4073296 6.5522127 4.497721 13.534384 -3.9258199 1.7393522 1.9060634 10.414028 0.51345277 -13.455301 -17.046394 -10.1701565 -5.3523254 -8.63582 1.7920179 3.4534452 -3.7337666 1.7617671 -3.9296231 -7.799003 -19.244686 6.434055 6.2375827 -4.644807 9.485387 7.8059535 14.293816 6.7603016 -16.890759 -2.2305667 6.789805 -19.000954 0.59413695 -10.903849 -3.9207795 -7.684362 -7.0217566 4.291794 -1.4618546 7.0424604 3.6994 2.6087394 -7.392239 -4.1922994 2.2969952 19.025349 -0.81781924 4.3482018 -0.8205735 2.9572005 1.6389396 -16.310959 -7.255754 -1.8705118 15.086127 7.9698486 -19.670612 -19.892044 -3.9661744 16.034397 6.4433055 -2.5394597 -11.098309 33.464363 -3.7932477 -5.1081767 -30.020252 1.7619655 -8.804774 -1.1754146 14.506685	22,23-dihydroavermectin B1b is a macrocyclic lactone that is avermectin B1b in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the minor component of ivermectin. It is a macrocyclic lactone and a spiroketal. It derives from an avermectin B1b.
3162	-2.289969 5.072334 -2.4667408 -2.0566795 0.64362323 -3.3546865 -5.6668153 3.3630857 -5.964198 5.225142 4.714069 -3.1006267 1.4389641 5.5048914 4.744722 -2.175106 3.1270936 -0.021219883 -9.230209 3.653768 -5.5790415 -0.28458977 0.16927569 -6.7918596 -2.2007573 -0.422635 -1.6912767 6.961981 -0.5119812 -6.816316 -0.33178902 0.9608909 0.70411384 5.0204754 2.2929497 3.2607806 3.751328 4.712116 -0.58079773 -1.1712292 -3.1500502 1.4826076 2.9220185 -4.2829514 -4.4602275 -2.5663402 7.0250373 -4.673752 -0.032699667 2.1283 6.304866 -1.6272587 4.812634 0.6128721 -1.4243991 -0.18261825 -0.4542697 -4.785243 -5.02458 -1.6155487 -1.2987193 0.07872494 2.283478 5.5369735 -1.4827075 2.1896176 -1.8003075 -2.9544246 -1.268184 2.1196365 -2.5941517 3.9232993 -3.9984086 3.1506813 -1.6817259 1.0429705 -2.2640975 4.4161115 4.4867034 4.2004104 1.4417651 -0.09844214 2.5641303 0.66764826 -1.8418678 -1.2565224 4.516432 -1.8933887 7.1291847 -0.8029724 -1.9362937 -5.7620616 0.094849646 0.8288214 0.479725 1.1320264 -1.3254822 0.32537478 -1.7353498 0.28469634 -2.535508 -2.1144598 -0.44293353 -1.4399782 0.6389043 2.4008582 0.47188732 -3.13191 1.0683213 3.1745973 -4.356346 -4.1827188 -7.1549315 -5.185739 3.2144418 -2.4018502 2.5069373 3.556634 -0.69234586 4.367869 1.5167334 -0.56448036 -4.049751 -0.14886905 6.157548 -8.66767 5.75781 4.9427333 2.0315568 3.1769397 7.0793695 -2.2141201 -8.186376 3.2012937 4.383949 3.466674 -2.2720594 -4.3520255 1.1015211 2.180819 -4.5795827 1.5317019 0.32448977 3.6218033 8.48898 -7.4038835 -0.6532563 2.1199734 -7.4039264 2.6459947 8.227793 -7.1528454 -9.733569 4.375294 -2.4356666 -1.7102953 0.4083566 -0.17108637 3.5293038 -7.144305 -0.0411093 -0.75321585 -7.069214 -1.4142693 2.3248997 -1.4268898 10.29655 5.9743834 -2.0370445 -0.7575574 1.5901374 -0.92066926 5.4470997 0.96610576 5.0945916 -6.83321 4.6809044 0.3715088 -8.519654 -1.2865267 7.5665355 -0.4342499 -3.7565124 -0.7299204 4.284317 0.69132364 -6.709926 4.438692 -3.8294992 -0.21679081 7.6753883 -1.167277 -0.7366312 -2.4169116 -0.89081204 -2.617066 1.4168671 -1.1414596 -0.40258723 1.6644199 2.7290883 -7.4609337 2.1257684 1.3526134 0.5249716 0.90536505 0.2156108 -1.9917103 3.8469098 3.0036848 -0.3808605 6.795855 3.4302807 2.0438125 4.958544 3.4080462 -3.3612027 5.182823 0.061130278 -0.96657985 2.7937691 -9.070282 -4.618245 -2.940893 -7.7507687 -0.66443205 4.8508873 -1.244442 1.6022236 -2.2383938 1.8238356 8.963809 1.8956993 -1.910975 -1.0526733 2.2423763 -3.323976 -0.072013415 1.2183851 -1.0363954 0.34380633 -2.7447298 -1.3040686 -0.5164239 -1.982156 -0.6278906 3.443617 -0.6324078 -5.819313 2.2453446 2.172838 5.1738853 6.2082934 -0.21082887 -4.0709567 0.21219668 3.3441741 -5.6987596 -0.23280194 -4.117754 -1.0371754 1.1287925 -5.760864 1.0402305 -3.094982 -1.1312672 -1.762434 0.06340605 1.5761343 5.4506993 0.22788344 -2.4011257 3.0139947 6.3996925 10.689835 -5.468155 0.071876824 3.8802996 -0.074969366 -2.788216 -7.518979 -6.739517 -6.4362273 5.213678 2.8015578 -1.521612 4.9140587 -2.6228805 3.3805754 0.7366382 2.6179183 2.205171 6.073185 -2.9669893 2.3772128 -6.075969 1.6124266 4.8736563 1.6148884 2.0893316	Doxylamine is a member of pyridines and a tertiary amine. It has a role as a histamine antagonist, a cholinergic antagonist, a sedative, an antiemetic, a H1-receptor antagonist, an anti-allergic agent and an antitussive.
5733	-1.3398354 3.8802395 -3.3607004 -3.5765698 -0.10289245 -5.719735 -5.1997957 4.364539 -1.9243333 0.7663536 4.5737734 -7.861337 1.1376936 7.0700755 1.4076984 -2.4577112 3.8252394 0.35267112 -8.803148 4.386378 -4.2555003 -2.3906198 -0.2662074 -6.2629385 1.2227426 -0.5225282 -0.16908537 6.526041 -2.7392602 -6.223582 -1.5523708 -2.5970504 4.764025 5.4042587 -0.6506332 6.0502267 3.5248826 2.660094 0.13895151 2.3948424 -2.4954429 2.1020572 1.7257695 -5.075268 -4.1227746 -0.8191631 6.5263286 -3.8474767 -0.021534622 2.5742948 5.0841875 -0.27444226 3.62996 4.3865137 -0.63069785 -0.732918 -2.862446 -5.9183044 -4.2086687 -0.76718056 -0.08377124 -0.99198794 0.18942001 1.9812874 -3.2445328 1.9513576 -0.020526424 2.4066203 -0.5101865 2.544639 2.371658 2.627335 -2.0054173 -0.7675092 -2.4118485 -1.7217724 -3.862339 2.8698697 7.0858426 6.8877134 2.0220864 -4.797372 0.44612473 1.5013127 -0.8948056 -1.4135222 0.28080833 0.9203975 5.1997476 -2.4465973 -3.0436141 -3.0923216 1.5106663 1.9227362 0.3279917 3.2180974 0.31475735 -0.004189566 -5.7358804 -0.1496957 -1.2287886 -4.293717 -6.163396 -2.111941 1.410569 0.47498423 0.7099914 -3.41886 0.26438272 3.2085633 -1.06665 -2.8579998 -4.580394 -4.0601215 4.2486825 -2.801066 5.2543297 3.0550256 0.2189734 4.7797556 1.473792 -2.7270675 -3.4193869 -1.4391912 4.132073 -4.3042397 5.539617 4.437204 0.4641127 2.2842116 5.487834 0.3670908 -8.231327 3.1417108 6.2120657 2.5723186 -0.45655426 -1.5081053 5.3887405 5.2512636 -1.2415911 -0.5857309 -0.9000547 2.3531857 8.260431 -7.6214747 -3.0390594 3.8728352 -5.31907 1.3913505 6.227399 -4.077777 -10.721713 0.635921 -0.9484348 -0.93699694 4.7931767 1.778157 1.6691104 -5.080911 -3.1859987 -0.7145555 -5.3693223 -2.7441711 3.7827992 -5.8210125 9.98979 4.8786216 -4.2192683 -1.4890672 -0.4357225 -0.036203846 7.671086 -0.2557307 2.379564 -3.1467607 5.2432632 1.918227 -3.745588 -0.49622333 7.777641 -0.86901593 -4.2434793 -1.7221683 4.738535 -0.30455354 -7.656996 3.7194867 -1.7393312 1.5392134 9.215548 -0.291983 -0.2848099 -2.0760913 -4.4355135 -1.1268938 1.7159684 -1.4370424 -0.27171373 -1.2551792 -0.16577709 -6.8180785 0.6776997 1.9457664 -0.36867905 1.8760542 1.901432 -2.437407 5.8740606 3.006444 -1.4419295 6.457776 3.0950375 2.105388 5.1910944 0.8637311 -3.2105844 1.7899909 -0.22018868 -2.2772558 2.503414 -5.982204 -7.690012 -0.8990388 -6.692608 1.4944171 4.7330513 -3.3637242 0.08877514 -3.396737 3.3602476 7.937327 -0.20615391 -2.775432 -1.474207 0.36592388 -0.13141656 0.79965645 -0.60941374 1.2766147 1.2524527 -4.7817154 -3.7355752 1.8850951 -1.7094765 -4.082712 4.4589496 2.1014168 -5.648002 1.111976 3.6104271 5.604595 3.0969858 -1.2299913 -5.018548 -0.5151614 4.118111 -1.5461015 0.68378645 -6.9403505 0.321572 -3.1958902 -4.3877106 2.771082 -6.6981325 0.2672623 -0.9633351 0.34031534 0.19920821 2.7131906 1.6842691 -2.2600632 2.6662803 7.7951713 7.5929394 -5.3704133 1.4494256 5.0886106 -3.264491 -1.0200886 -7.9807787 -3.3506289 -3.4696918 4.4607344 1.7506003 -1.8714453 3.3749506 -0.10729712 3.3624735 -1.5360969 3.5563562 0.9574411 5.425332 -5.3827677 1.2458718 -4.089036 1.1318486 2.7551157 1.8944755 3.8135307	Zomepirac is a member of pyrroles, a member of monochlorobenzenes, a monocarboxylic acid and an aromatic ketone. It has a role as a non-steroidal anti-inflammatory drug and a cardiovascular drug. It derives from an acetic acid.
20843367	-2.9239864 2.347076 0.6765187 -0.2953389 -0.13103366 -13.06182 -0.010067779 -0.41308776 4.253128 4.739945 1.4507608 -7.7198915 -4.360754 5.8714066 4.8119473 -3.0585585 0.862048 -5.8006434 -16.594849 7.8433256 -6.809119 -7.471374 -5.6802454 -5.6274714 -4.559534 -0.016569383 0.93898845 6.3960013 -4.7095222 -5.050287 -1.845512 -2.3384168 -0.87498814 7.6614265 9.342099 2.2269623 -5.8841166 6.871699 -0.3276109 0.63518804 -4.5674047 0.62472475 -0.17268795 5.094945 -5.7169056 -1.2871736 3.6789172 1.2919452 -1.8675714 12.543305 5.4881263 0.23969625 7.848965 2.7122765 7.04512 0.757645 -4.1987553 4.1639295 -2.3001444 -3.2756484 2.497665 -7.4887033 1.2171199 4.6849914 -5.793975 0.7237746 2.7092702 2.979572 -1.4790293 -2.8054912 1.9963773 2.6449015 -6.1397095 0.6787939 -2.1996195 -5.1226926 -11.499532 7.288396 1.4079766 5.094923 -3.4272218 -3.5609179 -3.6303618 4.42415 1.4528658 -2.0616379 2.4915864 2.7591233 6.317039 -1.1578766 -1.2705867 0.054920986 -2.3253655 3.1230414 -0.0815878 -0.9629601 6.5432277 0.51652 -1.028333 0.17102386 1.0485979 1.9666029 -8.047709 1.1545867 4.900467 0.90574396 -1.6261768 0.6132686 1.353827 3.473445 -8.658016 1.8524289 -0.43743432 -2.482696 5.304206 -3.1800642 -0.284065 3.1701734 4.0793014 8.035728 6.8684154 1.471979 -6.557857 -4.188623 4.160847 -9.808397 10.9978 4.9118576 -4.6719604 5.3014016 3.8451452 0.032822803 -5.0830355 8.993458 7.6354923 -0.810673 3.4448867 -2.207346 8.754789 6.3285675 -7.9304967 0.35349998 0.9508455 2.1639369 16.065006 -3.2964282 -5.146864 8.339637 -6.8250484 0.7942493 4.9984655 -1.8463355 -4.715665 1.3335981 1.2699008 2.7919376 6.810458 4.5148783 10.360388 -2.0132704 -9.938393 1.3554633 -5.720793 0.07888363 2.9868786 -2.9707203 14.913211 4.42714 -5.445905 -0.904607 4.4672546 8.116818 4.747014 -0.053390324 -2.5030975 1.1795559 9.967067 9.967427 -3.0609336 -4.9468246 -3.2326915 4.3427763 -4.088703 -0.36728713 1.6294284 0.45430076 -0.04689971 -2.8007672 3.8245645 2.151775 6.5151844 6.4048147 2.2013621 2.982178 -1.7424783 2.060229 2.277938 2.2269137 1.8567106 -0.5463151 -1.8493937 -5.287348 5.719105 8.67607 2.8735542 0.12938902 -0.6896344 -0.8400291 3.1050897 5.0855603 -1.0598989 -1.224571 -4.473086 -0.77543867 -2.0342202 5.5851665 -1.9975567 0.5765323 1.5647155 -4.56639 -3.6762123 -1.5981885 -1.1661087 4.88782 -6.194598 -5.29546 -3.5096786 2.5777152 1.5715122 3.4310434 2.879629 4.6587677 0.775814 1.5464413 -0.5856935 -0.30698067 6.5459003 -0.7253804 -8.149979 -3.880536 -0.9051664 -2.9783547 1.5611155 -2.0631044 3.5161088 2.5305493 3.7987845 -6.166859 -2.9056463 -0.50962824 1.9566092 4.2237263 -1.7698034 2.608037 1.1145453 3.3350546 1.3992937 -8.597093 -3.384111 1.8125857 -0.9165873 -4.5997496 -0.31451195 -0.9773702 0.12471232 -2.5529602 3.9606187 4.9289165 5.833193 2.6538126 -0.029593885 -3.4434147 0.2876457 7.581545 10.988832 4.2585473 2.4914932 -2.6227155 4.6868787 -1.5280718 -4.609372 -2.5214782 -2.7939105 2.389933 10.562352 -5.8392315 0.541912 -1.6958468 9.279762 4.2639675 8.16087 -2.8584635 10.614957 -3.3300047 1.1220827 -8.327603 -1.8382871 0.016438454 6.9240174 2.330125	Isobutylglucosinolate is an alkylglucosinolate that is the conjugate base of isobutylglucosinolic acid. It is a conjugate base of an isobutylglucosinolic acid.
36691075	-0.530266 1.787439 0.013911977 -4.268357 -1.271218 -5.7117825 -0.5163951 2.2527888 -1.195576 1.8589306 2.1632257 -3.8271244 -0.200025 -3.0388055 -1.8051373 -3.9933703 -0.5365765 -1.6507373 -3.509026 1.0590055 -3.4570506 -4.0083013 -2.932835 -3.4500725 -1.1694071 1.334715 2.924288 2.220396 -1.4676156 -4.826195 -0.8375419 -3.448538 0.5635669 3.5934978 2.1590106 1.6241133 -1.4669838 2.4288087 1.5642542 5.5569954 -1.5710894 0.08619022 -0.27858365 -0.86163884 -5.034227 0.4417915 -1.0673331 2.2508867 -2.1281013 3.5849364 3.352434 0.41497004 1.4259648 3.415255 3.5171447 -0.1639652 2.0821126 -0.2620289 -1.106266 -1.0636511 1.0513741 -1.187473 2.5118744 0.8522563 -3.6368654 3.1227484 3.3736887 1.1227762 0.87364614 0.28038636 1.879062 3.0150995 -5.379402 -0.758749 -3.1480644 -1.0402844 -3.2040565 -0.93078876 0.44692674 3.1403942 -4.258563 -3.8894427 -3.1964953 2.6354604 3.3061411 -1.8925521 0.04262191 3.0607152 1.2844677 1.1839939 -1.3712503 1.6666143 -1.0035386 2.9036899 -1.836812 0.47025156 1.6780763 -1.2463629 -2.1407232 0.053352118 2.2234776 0.20979425 -3.0959275 -2.519503 -1.2691244 -1.5143789 -1.1608987 -1.2399027 0.045530483 3.298581 -2.6901743 -1.1539199 -3.2036083 0.98086077 2.229871 -1.5937663 2.513898 1.8986511 1.7833433 3.314898 2.2626905 -0.683403 -1.6894274 -0.8024745 1.0887461 -3.542646 5.5887675 5.7071652 -0.088202365 1.4577597 4.943178 0.6776439 -4.308463 4.364978 2.9833775 -0.42615974 -0.703957 -0.17563736 8.318139 0.7558774 -0.5187714 -2.0750813 0.6185191 4.3351502 4.9984193 -5.442576 -0.7588903 3.32654 -3.1201146 -0.021250859 0.19780496 0.68658096 -3.6746163 0.3791983 0.63800335 -0.8182085 4.7107773 2.0156384 4.7727675 -1.4245658 -6.7067633 0.5956042 -1.3437103 -4.117363 1.3667147 -4.3117104 4.900565 2.8346288 -4.447599 1.1353334 -0.42189062 3.3751411 1.2923739 1.1900536 0.38396728 -2.7646692 5.83864 5.849424 -3.4536364 -6.6267858 3.3007245 -0.7510535 -3.110888 2.177781 1.9219207 0.7540599 -2.7407327 1.2378042 2.2015798 3.1776502 5.0810184 4.647702 1.177194 -1.675749 -2.9362366 0.9126955 2.4811318 2.344686 1.1680207 -0.61437875 -4.1343493 -1.6661377 0.89663386 3.7911956 -1.154018 -1.661599 3.0535898 2.29038 2.1217415 2.8698494 -0.30810675 0.02651386 -0.05374057 -1.5431011 2.5660849 1.4579688 -3.896856 -1.3195564 2.25209 1.3468062 0.7984951 2.2241628 -3.9396205 2.026822 -5.3662267 0.757828 -0.82206845 0.759086 -4.223209 2.7466202 -0.5784294 0.9832711 -4.8730693 -2.0199897 2.0347278 2.1891153 3.7386997 -1.2914306 -0.7710718 0.09600115 2.8658116 1.7110438 -1.157006 -1.2003489 0.88167214 -2.8134418 0.64279133 1.1019557 -1.8452438 1.252998 4.35221 1.1242582 -1.2756428 2.929988 -1.1758986 1.2717061 3.9926474 -2.447669 1.1423899 -2.0169773 1.3512274 -3.966396 0.062428147 -0.0870574 0.88633305 1.405621 0.8234385 2.643106 4.213073 -2.6203861 -2.291581 0.7921226 3.6899283 4.0711837 2.8963814 0.13598661 0.3241464 0.03835792 -1.1643735 -0.47585043 -3.164902 0.46160936 -0.11907853 -0.6892543 3.3809633 -1.0760468 0.46501333 0.107905224 2.1264744 -1.2617112 7.105819 -0.6072047 2.8456 -1.91189 -0.8574126 -4.5564294 0.6089617 0.3628638 3.6368012 2.2480593	N-acetyl-D-glutaminate is the conjugate base of N(2)-acetyl-D-glutamine; major species at pH 7.3. It is a conjugate base of a N(2)-acetyl-D-glutamine. It is an enantiomer of a N-acetyl-L-glutaminate.
11257	-2.9553447 4.0795493 -3.5727513 -3.1014066 3.1582868 -9.018052 -5.920894 3.63802 -3.960241 3.2792225 5.62525 -6.026371 1.3416611 3.415216 3.7715662 -3.628925 0.3009068 -0.18395863 -8.950183 3.508082 -5.575246 -2.6748872 -0.37339544 -5.6206245 1.991049 -1.9084208 0.058145188 5.461178 -4.1543665 -5.295168 -1.730563 -1.3891419 2.2530031 4.858638 -1.0064181 5.811321 1.1886656 3.1444006 1.2923985 0.010101236 -1.357957 3.5058606 3.3259995 -1.4678549 -4.4925838 -2.0165975 7.718066 -3.0944183 -3.2234056 5.1258345 5.8964233 1.9309715 3.9681835 3.220601 -1.9834161 -0.34428406 -3.6881719 -3.1647754 -4.5950503 -1.7771112 1.7495539 1.1035259 0.46006104 -1.0233271 -5.090651 4.0306387 1.1569756 1.2690005 -1.3332514 3.1000197 2.4894233 0.9330444 -2.5690777 1.1142913 -3.0301483 -1.5838403 -5.761201 4.796224 7.5351267 7.524092 1.2442778 -4.7297797 -0.37731695 1.4971282 -1.0911641 -2.0423462 -0.7632837 0.09196161 6.2951784 -1.4242715 -1.4672916 -5.9134736 -2.2253342 3.5973268 0.74432886 1.4701437 4.216857 -3.006851 -7.480473 0.84950536 -4.213794 -1.7185377 -6.1101975 -0.52998966 3.3066187 -0.12941726 -1.36366 -5.416018 2.443645 3.2007046 -8.079718 -2.993423 -3.2262485 -3.3123019 5.8114 -1.9846385 5.8717017 2.7432706 -0.76593214 7.9705276 1.3929094 -2.3671072 -4.389493 -3.8251324 7.791934 -3.7045693 6.6794066 4.9865794 0.15239136 2.7729256 5.563787 1.3474615 -6.153337 3.8589902 4.161971 1.3197862 -1.7538065 -4.851178 3.1473098 4.6539435 -1.1624168 -1.572433 0.7434009 2.2315397 10.614646 -5.1369715 -3.3434467 4.3455133 -6.0154467 0.012552515 9.145479 -6.2416177 -6.958708 0.5636012 -1.6362544 -0.9656816 3.366052 -0.5568284 1.724151 -5.3879457 -0.85197943 -2.1632133 -5.839154 -1.0162572 5.5178304 -3.6342325 9.333297 4.054715 -5.2039127 -3.8862174 1.590636 -1.0472709 6.4269853 -0.51079255 3.4364445 -2.6500576 6.8509226 1.8948275 -5.106704 -0.7179476 6.488902 1.1531416 -4.330495 -0.5764602 3.4740052 2.9517028 -6.118275 2.160295 -0.44726685 -0.00740391 8.681931 -1.1620418 1.1484647 -1.2103752 -4.5082874 -2.6929214 3.6780818 0.38675684 -0.3873331 -2.2339866 -1.2506697 -11.980839 2.2583382 3.8114028 1.4631872 2.9844353 1.8340268 -1.8847339 7.376362 4.491982 -2.9948459 7.5134263 1.1018105 3.2380667 4.5999436 2.8167925 -2.5382192 2.3882174 -1.60486 -3.1469426 1.331303 -7.660267 -9.078635 -1.2014385 -5.2968707 0.3886231 5.6173186 -1.0316019 1.9504074 -0.96567893 0.75957227 10.581133 0.072083116 -2.3126557 -2.209179 1.9343833 -0.94706136 0.24547617 -0.045918226 -1.7850016 1.3917632 -2.9513357 -2.1494825 0.0025632381 -3.128233 -2.883372 5.5909495 -1.8016782 -4.186151 2.5106611 1.4577755 6.42937 4.6244307 0.29529002 -5.9773455 0.15669766 3.1420171 -2.6529825 0.68927705 -5.9510226 -0.21980934 -3.3166888 -3.2498038 4.4605184 -4.94316 -2.1095521 -1.4536996 3.902287 0.65578586 4.3388243 1.7003235 -0.75560015 1.1427236 7.739633 9.46197 -5.090023 2.9635386 4.4971986 3.1122346 0.5858816 -7.7442102 -6.447826 -1.5779873 7.7035646 4.7963905 -4.4869514 5.325432 -0.62563837 5.326432 -1.0516338 5.2007756 -1.5493926 6.833121 -2.9238746 0.63089913 -4.6115894 0.9954723 1.1899465 1.9489831 2.977461	Monoacetyldapsone is a secondary carboxamide resulting from acetylation of one of the amino groups of dapsone. It is a sulfone, an anilide, a secondary carboxamide and a member of acetamides. It derives from a dapsone.
6452640	5.451569 4.850519 -3.2395577 -4.2840242 -5.31878 -5.379688 -5.0385027 -1.275502 0.072329685 7.794283 6.333127 -9.978273 -2.3793187 12.605121 1.5400264 1.3798211 8.06667 -3.5518222 -9.175534 5.3794847 -9.764491 -9.085031 -9.027698 -2.829663 -9.345111 3.424011 0.49096987 18.386358 -1.1238734 -6.2152247 2.7762651 1.2208172 -3.596261 6.638538 13.749757 0.95184624 -2.9044886 4.1808853 -7.2810054 1.6613659 -5.70415 -0.36947173 10.429805 -2.725899 -4.0100923 -4.615217 4.017905 -1.0571423 -1.0876609 7.2373886 6.0432286 -3.3037136 5.0940537 -0.1490391 2.7720275 5.215882 2.1847205 6.6034155 -1.019088 -0.9999415 3.7342072 -10.006156 -1.3548654 12.076561 -2.371622 -0.88061017 4.1329975 4.8961267 2.727009 -5.282013 -5.325389 3.4010954 -8.188765 -2.073282 4.2500544 -5.7282577 -2.9290822 12.590996 5.268407 5.5399337 -4.7534523 -0.4590076 -1.5669761 8.5768385 4.7081013 -7.551572 5.5632024 -5.081882 16.922224 -6.3006268 3.0056782 -2.1853538 -3.0312538 0.44305083 -2.8991425 7.25441 -2.1012082 3.5524662 -3.5559652 -0.32739675 2.3685753 -9.265168 -8.296785 0.7461817 4.7095695 4.9532046 -8.682551 -6.1600757 -5.3348403 8.9443245 -9.218576 1.927661 1.0796882 -0.47531527 6.2819734 -6.253016 -1.2109957 0.3781196 6.8495336 9.895428 4.247582 4.8750362 -4.0669293 -1.1941028 6.587062 -13.53319 11.431888 6.838086 -5.301782 7.853095 7.49477 0.17716089 -12.227902 2.4128768 8.849075 1.9404941 4.773746 5.0435038 11.5760765 7.1734204 -8.976679 1.0765518 -0.5295545 6.231636 0.5057937 -7.750621 -6.902852 6.310602 -5.906822 -0.39216334 -5.2789316 -3.4136517 -9.5004 5.424757 4.3249416 -4.958373 5.413465 5.419874 8.11686 -4.268156 -6.273236 2.832868 -6.8388796 -6.296588 -10.505256 -1.8254627 7.974341 3.007601 -3.850099 -2.0308886 -1.1023777 7.2284694 -0.31131113 3.1505826 -4.930102 -5.346945 0.1448262 10.114471 -6.04115 -2.0651484 -1.2714329 6.1312237 -6.777198 -0.1745971 6.3314924 0.9779848 -1.89815 2.1756296 2.8837233 6.204371 7.058634 9.046239 5.4837356 -7.89536 2.5895293 0.84159946 6.7952514 1.7859061 3.3052258 4.3186283 3.756897 1.4065444 7.1930237 9.048083 4.097874 4.7266855 4.0710874 -1.4341753 1.2501423 5.2773833 0.5127994 -3.417176 -6.0713124 -6.3572197 0.7495055 3.1571982 1.2272925 -3.656002 -0.2298272 1.0617398 4.3858275 -5.871921 -4.724041 1.0521021 -2.6076536 -7.0092745 -4.0768223 1.4504958 -2.0269794 6.5508766 0.69390714 -0.9160912 3.8107688 -2.845145 4.557814 2.0072715 5.162614 0.63658625 -0.167341 -8.461457 -8.355544 -0.837126 -3.3589883 2.425157 -3.9137983 1.1972357 -0.57519084 4.9797006 -3.440812 -5.2327294 4.3263035 1.4317435 -1.7455614 4.1278105 -0.7275243 6.910233 6.019605 -3.5277028 0.19175614 3.0512652 -6.7993293 2.0498507 -5.617585 1.3728671 -4.121626 -1.6160936 2.652171 -2.4779842 7.0193987 -0.25833791 -1.3388859 -4.65632 -4.3280234 7.1401043 8.5012245 -1.1180894 -0.7024317 -0.7836696 -1.5775666 -7.879015 -12.033985 -2.7751412 -0.44335902 2.2502153 3.0232096 -7.671694 -11.82215 -2.2629597 11.068658 4.5147753 3.9361455 -0.50288045 13.055881 -1.7714865 -5.1193423 -15.178893 0.1735236 -3.1655354 0.032551184 6.4691577	4alpha-methyl-5alpha-cholest-8-en-3beta-ol is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional methyl substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol and a cholestanoid.
447918	-0.32028997 4.49641 -5.937123 -15.028207 -7.307604 -6.140218 -8.419735 8.503606 -7.113289 12.064432 13.370708 -11.239756 11.195809 12.179423 9.692764 -11.510146 11.43472 0.8145293 -24.16953 -9.014988 -0.11418867 -9.8608265 -4.2510767 -17.812454 -3.3126636 -3.1616142 5.1116104 29.884748 -9.541259 -10.521784 -4.248048 -1.4400432 7.0167227 4.2409177 13.293691 10.441094 0.026775986 8.453462 1.3964448 -0.27600065 9.383254 -5.8678226 0.3555801 -16.113852 -11.605602 4.7243485 4.8629794 0.21694887 -0.03370472 10.748352 12.706645 -5.5708275 15.110978 17.165855 5.8410926 -3.8022316 -8.746611 -8.350015 -4.1660085 -10.584146 6.9216638 -10.120426 -0.13841331 17.056755 -7.8152323 6.1816807 3.723763 -3.206474 10.215155 2.4300954 9.167424 5.041964 -17.492332 2.801132 -6.372136 -1.3339927 -11.277931 8.634163 11.708821 -2.6428733 -8.367491 -2.2273624 -4.516102 7.01521 2.014655 -0.18114552 1.6093624 -6.4363365 13.82218 -4.2648892 -3.0393476 1.763481 14.848072 1.8354477 1.1689161 1.2384735 7.7731814 1.8102847 0.6899444 -2.3347008 3.4409688 -6.344239 -15.644759 -8.268429 -4.5672073 8.125901 -0.7499843 -4.5857363 10.413448 3.0062647 -6.636396 2.873183 -19.833858 -4.1205482 -2.0189517 -10.020595 -5.027567 4.8806906 9.341974 23.518328 15.133626 2.679519 11.596514 4.9860773 7.753057 -26.62369 14.515833 14.777862 -4.2091646 13.710307 12.268491 -3.0858707 -18.875729 8.263396 18.563898 -1.0180962 -4.9417953 1.9998472 28.69411 18.276653 -14.361773 -1.1313666 -3.9263773 14.404077 13.323756 -38.680252 -5.0478735 3.4805195 -25.113335 3.6819487 -3.694202 -3.9968672 -32.877235 12.492526 4.6560416 -2.8822608 11.364875 18.39542 23.546064 -14.982332 -23.47598 6.9816475 -4.078712 -17.240053 8.534899 -2.962806 7.056619 19.335892 -11.477227 0.94974196 4.1991453 15.141397 1.7065672 5.987542 -8.091626 -6.4000554 19.387178 13.588118 -12.969814 -8.828067 5.608113 -0.78901535 -15.842427 -3.3574412 15.723884 2.9598656 -12.827886 3.6241257 -0.11902219 5.245731 5.0780888 18.871004 6.1243367 -6.841628 -1.4486723 1.7465396 12.701269 -0.47236368 3.0795124 6.177891 0.22767134 -4.964325 8.921194 8.897631 -3.705343 -4.342816 5.126068 -7.909309 8.89953 1.1404784 -11.832292 11.392819 1.5564834 -14.583071 9.971372 -4.38868 4.019232 -0.17385888 11.542627 -5.590661 0.63472766 10.080047 -14.240124 5.59454 -24.168932 9.689395 -0.44578922 2.125892 0.3996546 1.2539334 4.918946 8.11849 -5.4414 -10.398256 3.7667818 2.6282322 3.7345376 -9.246721 -5.472656 -13.801508 -2.1285455 2.9680264 -1.9977927 -6.0160394 -4.0933676 5.489309 2.2722476 0.4208031 -7.926361 15.446892 5.391157 1.6180048 2.9815867 1.5014149 0.2141319 -6.636249 11.087525 -12.438029 -3.7279778 -8.7106085 -2.505816 -19.647644 -11.365396 3.8582566 -4.326866 12.584415 5.4402514 6.6443787 7.6111593 -0.20145972 -4.9107795 -5.8616576 7.873931 13.113982 4.628227 7.9516697 1.9427545 7.728488 7.849042 -2.0956802 -23.175303 11.4445 -14.066024 0.42601418 12.930956 -5.0399437 1.0237601 -2.3122458 20.203125 12.29312 14.161923 7.98491 12.381778 3.2337837 -0.0889844 -11.697598 6.0109043 6.819571 4.552267 3.9899378	Menaquinol-7 is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of seven isoprenoid units. It has a role as an electron donor.
9862886	4.342065 8.385873 0.6281108 -6.207488 -1.5365953 -5.8754897 -5.8622165 2.8897548 -9.357053 6.3951178 10.471294 -7.2989078 4.210645 2.0975568 1.5645298 -4.317853 4.9486513 4.8250427 -12.202917 3.1898694 -2.2070596 -3.4483113 -0.034560487 -9.581677 -5.2333493 4.8742847 3.7898426 10.727991 -5.6219645 -6.5946345 -0.43414423 -4.379728 -3.2472625 5.388972 12.271866 7.7462387 -0.37336865 7.957194 -0.52700377 5.491822 1.2579234 -7.320112 -1.0476644 -0.7632493 -8.523769 3.4870296 -0.797697 1.8167073 -2.5781808 3.4647381 7.251263 5.698269 5.8181925 6.045907 1.444644 -4.837272 -1.3618997 0.8308899 1.5838013 -4.761366 0.61199176 -9.402787 0.13809036 11.104818 2.6576242 1.2076873 2.2372417 -0.64387196 4.319412 -8.234692 5.1285934 -1.2594239 -5.3061194 1.7014563 -1.7566271 2.5891728 -3.9341261 7.5597787 3.6988726 3.2527025 -4.5568023 0.32866523 2.4114661 10.372486 1.8057864 -2.1437747 -2.0789373 -0.3049246 10.292544 -6.576594 2.6473782 3.086077 7.159821 -2.0502827 -1.1474077 0.6329386 -1.211452 0.08731244 0.6581343 3.6225128 4.3327017 1.1292852 -5.8711276 -2.3799493 -6.2513733 6.121075 -2.2635622 2.299192 3.6665967 6.5449758 -5.0633073 0.7265944 -10.507233 -4.889262 -1.279128 0.5947311 -6.7114863 7.709779 5.8446336 9.555663 12.18776 0.9429715 2.2115846 1.211002 7.3970475 -15.93716 8.489692 11.808914 -4.852441 7.846681 9.630907 -5.7163467 -4.383878 2.3323739 7.753656 -5.302368 2.4897888 0.48675573 12.350543 3.0327513 -2.8849916 0.7042082 2.9759736 5.1984015 8.569039 -14.664644 -4.421928 8.337153 -6.8212857 -0.6982298 -1.1760367 -2.4716952 -9.757177 3.4319096 -1.2454534 0.1561347 0.5615593 8.831905 13.317922 -2.2472026 -10.435537 6.211478 -0.6568122 -5.120072 8.492452 0.5867113 3.911099 9.395425 -3.14808 5.1522737 -0.21698074 8.7266245 -0.8191799 3.0700877 -1.9628582 2.748848 12.181826 3.73672 -7.09889 -6.5178165 1.7096248 1.6026947 -6.7396393 0.08573064 7.2452846 3.5945911 -4.586822 -1.9142735 4.1349216 6.97186 2.9624937 10.89348 0.8093745 -2.8733983 3.1598043 5.510689 6.452276 3.767223 6.168868 1.9422851 -0.022662036 2.000712 1.5065664 0.13390498 2.6834388 -4.902174 1.1883498 -4.7850795 3.9266517 -1.8585646 -2.2767754 2.9670606 6.7711463 -8.586837 4.3182487 -3.7314568 -0.17770272 -6.59553 6.2762613 -4.206413 -3.530954 8.825408 -5.37319 4.3147235 -15.103851 4.423211 -7.7225227 0.0007244982 -4.3320565 5.92027 3.963778 1.8188334 -0.6465627 -4.6847105 3.0502884 -1.3398836 7.8653 -3.0238166 -7.2915583 -6.7259502 -3.379501 -1.6462116 1.8073523 -3.0725672 1.049858 4.5727344 -2.4965692 -0.38652024 -4.7892923 9.688826 8.223696 1.510757 -0.8815817 2.5723176 3.0689013 -5.7251005 9.5934725 -2.1451573 -8.451505 -5.133967 4.733329 -5.377308 -3.8052402 -3.9357586 2.4203415 3.2682817 7.749132 -4.024032 7.9647026 -2.5320823 -4.199241 -2.3901896 0.21673495 2.1768703 -0.6439752 11.408181 -1.2462348 1.9983239 6.6135244 -4.5376763 -7.695279 5.754774 -2.8854873 2.2175732 7.420895 6.169051 0.8846524 -3.093587 7.272355 6.8732553 5.7356277 1.643295 5.1316733 -1.625487 2.2955081 -2.6339993 2.022477 1.3553598 2.5839918 2.3717675	5-HETE is a HETE having a 5-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. It has a role as a mouse metabolite. It is a conjugate acid of a 5-HETE(1-).
145712519	-3.3299003 11.601136 6.8943043 -1.306239 0.2976139 -32.805977 2.9487913 -0.93854445 19.358685 6.61335 0.073165804 -7.6096168 -14.9804735 10.211921 7.654745 -5.066972 6.797175 -12.82578 -36.714672 18.218212 -10.711208 -23.79043 -18.257431 -8.58563 -15.489747 5.0595636 4.0287523 10.054154 2.8577673 -9.363754 2.8079822 -3.8439307 5.143721 15.619054 28.11749 0.07903099 -6.93646 16.299799 4.476213 0.7253499 -17.992754 6.0594115 -3.4602406 1.5381383 -4.408991 -0.40151268 -0.67826355 8.924127 -2.7582736 33.30253 13.665718 -6.1012344 16.218557 2.7705352 25.524607 0.93569416 -5.6558137 13.924384 -6.980309 -2.1896904 7.393065 -11.512086 0.4736747 9.37867 -10.303393 0.12234634 6.7758265 6.420401 0.14062159 -12.665214 1.1034371 7.884953 -16.477276 6.3619223 -0.39047754 -10.430106 -28.740095 18.187447 -2.0757194 6.2299767 -16.056623 -13.672881 -8.206879 5.2059083 8.655998 -4.9864974 13.507331 5.043465 11.501313 -4.589621 -2.3814337 0.20608838 -0.98377776 6.218464 -4.451403 -7.391407 14.292644 4.5820317 1.0878592 -7.7237697 15.0378895 -2.454708 -21.740553 -1.3399694 14.072729 6.9840384 -1.1469207 -2.0198722 2.2936075 7.6229415 -11.895253 8.685888 5.5013356 -2.0883725 24.586658 -14.667682 -5.4190493 7.6509895 18.211464 11.220263 16.704992 3.9752526 -18.160034 -7.4945264 10.196796 -33.019707 26.769217 12.66504 -20.051981 13.045015 0.56823814 6.2348323 -19.395958 25.4424 34.188896 8.245633 9.902796 -4.7883115 25.04767 21.759804 -11.950378 -0.9997866 5.4363165 7.19501 34.98962 -12.674094 -10.995688 25.695745 -19.134089 3.5133686 14.10751 7.4340987 -15.362063 4.523632 0.30014074 10.273863 29.037367 14.601508 30.342543 -7.441045 -30.954624 2.5118196 -12.744148 -1.6265963 9.883496 -6.6285286 44.526554 13.269046 -19.21677 0.8869325 13.740552 17.95907 12.54271 -3.2803857 -3.822381 0.9413116 20.439217 19.885878 -4.296914 -3.4839182 -15.158099 4.6076775 -16.297935 -0.22600693 2.2687356 -7.161421 3.4915333 -12.490536 5.452468 -0.7486843 11.456849 9.706421 3.9792483 10.88076 -0.17896633 11.219 3.1079028 1.5304976 3.8509393 3.5342352 -0.8580006 -1.9969311 9.221864 22.775343 7.743487 -1.4142393 -2.5265162 2.473545 -0.43209213 14.160585 2.0451035 -5.0393877 -12.85074 -6.871049 -7.8147855 12.874232 -4.3930144 -0.07309163 7.8715215 -9.043463 -2.801245 -2.458569 -1.6006668 14.891551 -6.5629 -15.94547 -15.194382 4.109807 6.3504725 7.4014983 0.22455852 5.373744 3.824695 2.007275 -1.9557947 2.847812 18.435663 -1.5533543 -20.415419 -8.713999 -4.324837 -2.5608473 -2.3733478 -3.6682663 13.064514 2.36183 2.125769 -10.269594 -4.9337997 -4.13865 5.7118797 5.0765214 -9.664708 9.831551 10.704846 15.395428 0.32439756 -25.431038 -8.594745 6.3382077 -10.9082365 -8.391106 4.226742 -1.7225358 3.0959241 -6.0717463 10.366991 8.288357 16.079067 -2.2159657 0.5639454 1.3562771 4.040946 2.7484055 24.5938 20.3861 -0.79304695 -10.933398 10.215153 9.847297 0.6994576 -5.611613 1.4266301 0.2062179 16.138931 -14.202767 -9.215624 -7.0629115 18.718817 4.817076 9.526809 -9.546008 28.119856 -3.6400707 6.340032 -24.321995 -5.0599055 -7.682771 13.713928 6.5985556	Beta-D-Galp6N(+)-(1->4)-[beta-D-GalpA(-)-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-OMe is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the CH2OH of the galactose within the trisaccharide chain is replaced by anionic carboxylate, the hydroxy group at position 6 of the galactose residue linked to O-4 of the reducing end glucosaminyl residue is replaced by an ammoniumyl group and the hydroxy group at the reducing-end anomeric centre is methylated. It contains an azaniumyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
51351691	-5.7780147 17.299757 8.663372 -3.3458652 -2.7165134 -42.889793 3.8087158 -1.4324043 23.174372 9.397729 1.6111557 -11.126559 -18.791756 11.261816 8.927011 -3.2008235 12.029914 -17.240055 -49.794876 25.01849 -12.935085 -35.40264 -24.564741 -12.286012 -17.340187 6.150826 8.291795 14.532633 2.790704 -15.112161 6.0771594 -7.783233 4.800895 20.360813 34.41188 3.0893838 -11.221591 22.350363 3.0183282 1.2476802 -23.848167 10.425372 -0.39705372 1.1406935 -8.218847 0.2562434 -2.044639 15.91731 -6.3089037 42.87781 17.714293 -5.9046545 20.771606 5.5189996 29.903122 2.5070858 -5.6979394 24.07342 -7.2074604 -5.820718 12.227772 -17.194649 4.3877115 16.631216 -14.592964 -1.1828467 12.896178 7.84867 -1.2807562 -14.981856 2.0348954 10.546503 -23.640518 7.5023274 0.03041473 -11.929969 -33.708553 23.267824 -0.004701674 6.843945 -21.278809 -17.162992 -10.6408415 7.3792524 13.191956 -7.874798 18.811703 7.023997 19.341022 -5.2959566 -1.6671869 -1.8902601 -0.9189367 9.568983 -3.7085824 -4.097862 18.590382 4.8818936 -3.6827836 -8.578055 21.468086 -2.5814793 -29.947401 -4.412431 18.643011 6.4761734 -5.998885 5.0505276 2.8543344 12.873726 -15.563092 9.947098 5.710817 -4.2366743 31.855211 -20.210121 -10.248333 12.784275 22.374846 17.17233 17.111118 7.754749 -25.137072 -8.103938 15.75855 -38.56567 32.622665 21.057499 -25.483921 17.869768 0.21264476 12.577591 -30.518076 34.268448 46.274067 6.4235425 8.848907 -6.178323 38.51305 27.95373 -16.415016 -1.1896491 7.068595 11.34898 46.08445 -21.212257 -16.634457 34.350616 -24.458912 3.9185438 14.807743 10.481281 -23.487734 9.024717 3.5852232 11.935376 39.762543 22.72711 41.478714 -10.351627 -38.69459 -0.19499543 -19.510103 -2.224236 10.375982 -6.565466 58.81926 15.039791 -24.369432 1.3217764 16.106571 23.290087 19.343857 -6.1921315 -8.084389 2.2935932 33.85747 30.940554 -8.669288 -5.139159 -21.32578 2.1456213 -23.232368 4.2587385 4.3007884 -4.8791113 4.9305086 -14.530414 9.491503 -0.97481954 16.955713 12.780837 7.069858 10.850025 3.317352 16.55529 8.27992 3.7601774 6.0300922 3.609753 0.56176925 -0.7948071 12.299955 27.508015 12.064988 -2.9198687 -1.4732473 -0.8787526 0.53756464 16.380297 7.9331026 -4.91021 -15.396479 -6.59573 -7.9250026 17.725199 -7.18819 -1.1646801 13.148602 -11.2673645 -3.009874 0.35825685 -3.717034 22.553099 -13.482918 -18.77543 -20.023106 10.432368 6.006541 12.815387 1.6566758 6.2562127 3.8515873 2.1233675 -2.039304 0.94323707 21.321451 -0.058423925 -31.056416 -16.505283 -4.775733 -2.0447934 -2.223522 -5.1408534 18.981503 2.6600244 1.1073823 -13.692627 -7.4672713 -3.1425538 10.568788 7.7575564 -12.747476 13.319203 12.406022 15.9453745 2.106096 -29.234158 -12.690078 7.80726 -14.3145685 -14.744039 5.4089465 -1.7377541 4.2421265 -8.219658 15.9179125 11.01579 22.40979 -7.3879585 3.1593404 3.0287902 -0.29691747 2.9963038 32.77141 30.624249 -4.8793216 -14.313754 13.540085 13.35328 -0.46233892 -3.2477226 5.5853205 1.1819977 21.543207 -18.50252 -13.111702 -6.236239 25.52008 6.1526647 14.042524 -16.754612 39.96846 -5.978492 6.747248 -35.55254 -6.4746304 -8.737397 19.250393 10.930232	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino pentasaccharide comprising the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal with an additional beta-D-Glc residue attached to the GlcNAc at the 6-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.
51569052	1.536787 2.1064231 -1.4936104 -0.11716948 -2.3186464 -2.1009254 0.114319086 -0.3022672 -0.89063156 1.6836189 0.61735404 -0.6888936 1.1982623 -0.7583282 -0.42000622 -1.7466867 -0.13804612 0.2334427 -1.401231 2.1809952 -1.8508414 -1.2003319 -2.305283 -1.2716913 -1.8026755 1.1579062 -0.9735522 -0.038284197 -0.03932441 -2.1711876 -1.0124089 -0.34924135 1.1295474 3.4370582 3.0243382 -0.21254566 -1.5002079 -0.006154567 1.2495999 1.1124704 -1.6922424 0.32541987 1.4192595 0.7852425 -1.0405145 1.1051182 1.3907323 -0.91950494 -1.6529664 -0.8935757 1.8968842 -0.7811051 1.3583623 1.4150563 0.59771436 1.5414383 0.7850665 -0.7571197 -1.6579932 -0.8581749 0.81070197 -0.017861694 -0.32130444 1.5020547 -2.304765 1.1348898 0.68678313 1.6135979 -0.86314523 -0.6658869 0.5804142 3.4937966 -3.6212978 -3.673814 -1.1991595 -1.9258442 -2.9678485 0.79786897 1.709402 2.0259528 -0.37838477 -2.8352723 -0.6906529 2.4099407 0.9915228 -0.25399798 0.3109912 1.0771549 1.6451286 -0.41418934 -1.4352667 -0.9566864 -1.9284889 1.4024479 -2.4677143 2.0829828 0.8451077 -1.634819 -1.0610459 -0.83723587 3.1683602 -4.314298 -1.9231472 -0.8356124 1.3785585 -0.91318727 0.35521752 -1.5320268 -0.6973418 1.7865642 -0.78866994 -0.115999386 -1.348855 -0.6914706 3.0005884 -0.49014485 1.6276706 -0.98466814 1.2152898 1.7139804 1.4108744 -2.542523 -2.1028857 -0.14640768 1.7828462 -3.0136952 4.236698 1.6087688 0.14882964 1.1783338 1.6173265 -0.6543353 -3.4579926 1.7104656 3.7559834 0.037386343 1.7976828 -0.13340601 2.6109712 0.8487922 -0.31557378 0.27206886 1.009583 1.7229606 2.9905343 -0.35904902 -1.6382337 3.6317244 -1.3168644 0.90547115 0.6223734 0.21553692 -1.8329604 -0.99407184 -0.7523857 -0.6253658 3.1726308 0.5152654 0.4017537 -2.490837 -0.94149923 -0.3091934 -2.8618174 0.17281201 0.052355587 -3.618675 4.6907234 2.2992651 -0.23396058 0.060201496 -1.5639654 0.13125618 1.8601422 0.0779197 1.2358271 -0.9596128 1.368444 2.1042223 0.7982465 -0.31140137 0.7598259 -0.3469137 -1.3785222 -1.649147 0.7948177 -1.4368464 -1.4779919 0.7212583 1.2352028 0.07217698 5.05238 2.3374765 1.138323 0.1749446 -2.0654633 0.7826398 1.8112884 0.028006002 0.2465697 -1.3518491 0.339132 -1.5773072 2.2431026 1.9160136 -0.086028084 0.23163214 1.0792481 -0.94296724 0.15632874 1.6461608 0.5935467 1.9547209 1.3708193 1.4990101 3.5676467 1.5858791 -1.0655862 0.2595534 -0.14441344 0.9978422 3.0371945 -3.6587667 -0.5601784 0.22054034 -3.3553922 -1.8612036 0.21044384 -2.1738367 -1.4010917 -0.29150385 -0.025983512 2.2761052 0.32960764 -0.24653554 1.4221826 0.8770403 0.4519351 -0.034854453 0.8589089 0.21537119 2.3067293 -2.9015245 -1.7078166 0.2435376 -1.5597847 -1.6387192 1.3379467 0.82859 -1.0371351 0.27818152 2.4694562 1.5761188 0.14021839 2.3131433 0.42261633 2.4772885 2.1552625 -2.9512398 0.7676007 -2.5307865 -1.1000879 -0.71097076 -1.9211574 0.42337888 -1.2732795 -1.1578009 0.83650917 1.5050838 3.2357373 1.4571586 -1.5317163 2.323838 1.9915785 2.287936 1.9875075 -2.243912 2.2192702 0.29108965 -2.2083607 -1.3546902 -0.55043983 -1.9364154 -1.3546418 0.41629937 1.4456357 -2.5306582 -0.47086862 1.2741232 0.60834116 -0.7862063 3.7326927 -2.1509984 1.5982565 -1.0982556 -0.061727136 -2.9440053 -0.53765893 0.17964454 1.5563891 -0.7046435	L-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has R-configuration. The major species at pH 7.3. It is an enantiomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion. It is a tautomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid.
86289667	-2.327127 9.6331835 5.842348 -0.01698343 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.9076033 -1.6525576 -7.154688 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.2094169 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.8504305 -6.4560146 11.793383 2.688532 -0.27513072 -14.7793 3.5481262 -2.700586 1.7725742 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.50187683 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306706 4.6861644 -9.418024 0.46202618 6.7073293 -6.562759 -1.3223764 4.128675 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.723725 1.2086354 -8.1484165 -18.997438 14.477347 -2.0348854 2.1492689 -8.80338 -8.832501 -6.049773 2.815163 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.8849634 -6.885982 9.922898 4.7550178 -0.0877838 -4.3583045 11.021787 -0.6258318 -16.698608 -0.21127227 12.198044 5.784292 0.05041644 3.8765006 2.6042583 3.9227138 -8.300025 8.10163 6.9527087 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214168 -0.7663039 4.587366 -12.976498 18.285799 26.465324 6.0833225 7.574935 -4.065649 17.140242 16.221905 -10.916314 0.7550253 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721075 -15.527658 3.4320884 12.275757 4.8924313 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642931 -0.68687254 7.0062685 -2.8649328 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157765 13.696691 -2.9476354 -0.7403698 -13.8894005 2.8463154 -12.124666 -0.41905314 1.3232121 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.742531 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699369 1.3115339 2.185042 2.4733725 2.5199404 -1.0915825 6.8574843 15.635999 7.175483 -1.2477546 -4.0818624 0.68873054 -0.17064288 10.499932 2.9981654 -2.367713 -10.28207 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070944 6.167767 -9.095689 -3.3946922 -3.3173733 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.6558533 -16.437561 -7.2368507 -5.533235 -3.2487824 -1.6534989 -1.4371341 10.916009 3.7739248 1.3952419 -8.576842 -2.7598069 -2.5699902 3.8585746 3.9902976 -8.913228 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.8645935 -7.671033 3.9322748 -0.30997437 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.45074916 19.15846 18.623844 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264683 -0.6336344 12.248741 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056293 5.56125 -16.945242 -2.047006 -4.920011 9.9335375 4.5754657	Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp is a linear mannotriose consisting of three D-mannose units joined by beta-(1->2)-linkages (with beta-configuration at the reducing-end anomeric centre). Present in the cell wall phosphomannan of Candida albicans. It has a role as an epitope. It is a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp and a mannotriose.
139291714	4.718518 7.5788784 0.8659005 -2.2465887 -4.543077 -14.060903 -6.239886 -1.824402 8.667783 10.304116 5.1938505 -5.2392077 -5.9254456 12.574928 5.0231414 -0.1859337 12.465155 -6.151811 -18.980524 10.328515 -6.853899 -16.012156 -13.988026 -1.4818848 -12.638542 2.9153025 1.0252893 15.8021145 0.0924603 -8.38088 1.8983272 1.3628509 0.38358936 8.184194 17.152569 -1.1101547 -3.5989454 8.846119 -4.43074 -0.9012768 -10.228816 5.7840757 11.265357 -0.19904011 -0.5228652 -3.4526446 1.9962397 0.6279081 -3.1898942 13.773418 8.476883 -7.748851 10.502106 -1.8935128 9.504116 7.9087877 -2.3424556 10.238169 -3.3763814 -0.46769202 9.194081 -9.095335 -3.489271 13.800746 -6.989272 -3.4408956 3.6718478 5.330897 2.1543138 -6.426288 -4.2539415 4.628641 -9.010156 1.459645 5.5903463 -7.3909416 -8.919612 13.113491 2.7270527 4.9538074 -6.4557405 -4.8255057 -1.642231 8.200868 4.292539 -7.6877255 8.583108 -3.1451085 13.589411 -5.816625 3.8985698 -1.734986 -3.6103694 3.7991524 -3.0896564 2.8988142 2.8673985 2.2988582 -3.565843 -4.631771 4.4887776 -9.943407 -13.226418 -0.21240911 10.081046 6.632143 -6.838925 -7.4920435 -4.408816 8.18015 -10.597767 5.251294 7.5344796 -1.3639994 13.83808 -9.317335 -2.98881 1.1632972 9.357727 9.738968 6.669201 4.372467 -8.45752 -4.0473857 10.624138 -19.692606 15.716244 7.0767927 -9.906102 12.221417 2.2596984 4.612724 -13.742669 10.459031 18.14749 4.6433473 7.6094856 1.9348814 13.56679 13.401093 -8.581451 0.080263875 2.4514346 5.8313065 10.402806 -8.70568 -8.811705 11.436453 -10.459511 1.7253692 0.9148251 -0.34045124 -9.10988 2.5818148 4.9379635 1.1526682 13.366317 8.824271 13.737276 -5.2196813 -14.580292 1.7015448 -9.843374 -4.416827 -8.42985 -2.3702888 20.365755 5.262027 -10.641426 -2.660343 4.362794 8.010518 4.0437517 0.071654394 -3.7668378 -1.2431505 5.7320604 13.625421 -1.9278601 3.047203 -8.705201 6.767544 -11.887306 -0.2547945 5.3488564 -1.2061905 -1.3056804 -3.1263938 3.5584211 0.9351174 9.134561 7.886374 5.5466027 -1.4436 3.5232058 4.839889 8.240485 0.523787 2.8545585 4.543386 3.9237294 -0.58326954 7.995244 13.720949 7.4413643 4.955643 2.3391867 -0.33289823 1.1635982 9.663062 1.6676615 -2.8122082 -9.74516 -8.633971 0.1177398 6.415226 0.7591789 -2.950402 0.9021969 -1.4729791 3.8140485 -6.511847 -3.7047803 4.682794 -0.35311815 -11.527403 -6.8580995 2.545312 3.6034179 7.5447083 0.32166982 0.04471682 6.937025 -0.47332874 0.7466349 3.898118 8.249328 1.3741523 -7.6862774 -11.051773 -5.595595 -1.9893589 -5.1631713 1.4333133 -1.0671612 -1.1135886 0.1511209 1.9729471 -2.9753466 -7.309991 3.0545454 2.658834 -5.474285 3.8702662 4.1434917 10.978175 4.7290883 -9.875023 -1.2952973 3.3667662 -9.6326685 -0.4955219 -2.1923103 -0.18649414 -4.672332 -7.216452 3.6992695 -1.2763833 8.079416 -2.46623 -1.0504792 -0.4212898 -3.9437006 7.5269785 14.408097 4.328474 -2.5493422 -3.9895425 0.3662097 -2.2365887 -8.567128 -4.786171 1.2478034 1.9188482 4.497291 -12.050969 -14.092684 -2.435224 14.34351 5.852634 4.4206657 -4.5566707 20.392893 0.38820204 -2.1750567 -16.385891 1.3268107 -4.879217 6.094059 6.1886625	3beta-hydroxy-16alpha,17alpha-epoxypregnenolone 3-beta-D-glucoside is an epoxy steroid that is 3beta-hydroxypregnenolone 3-beta-D-glucoside in which the hydrogens at the 16alpha and 17alpha positions have been replaced by the oxygen of the epoxide ring. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative, an epoxy steroid, a 20-oxo steroid and a methyl ketone. It derives from a 3beta-hydroxy-16alpha,17alpha-epoxypregnenolone.
45479278	2.1823435 9.631368 -3.4125743 -19.806984 -9.494026 -11.404946 -7.8814154 11.926826 -4.5787525 18.746933 15.928517 -12.824997 12.997975 10.322439 9.408403 -17.09644 11.681081 1.4974773 -33.78141 -10.68869 -0.9608402 -16.24888 -12.294815 -22.282892 -12.191599 -2.0764358 6.7113886 38.47946 -11.937081 -16.546135 -3.3330894 -1.7943099 6.698898 7.6197085 26.726805 10.994373 -2.081647 13.700496 0.17481384 -0.12445139 9.4623575 -6.4922233 -0.28036803 -17.531937 -19.648893 7.5981007 0.7177403 5.757273 -3.6341069 14.431756 19.916422 -9.567312 22.17962 20.19105 16.120573 -8.3153105 -8.950158 -6.1213346 -5.314523 -15.697866 12.641009 -16.046804 1.4599668 26.122564 -10.289487 8.576321 8.51615 -5.938443 19.14459 -2.79388 11.054049 11.258651 -27.593884 6.754498 -7.069852 0.9527695 -19.337118 9.240658 9.5051775 -9.684896 -15.825696 -1.7394933 -6.883936 9.199502 4.5663176 0.22796288 7.3751793 -3.8874943 18.440245 -7.133464 -2.877697 8.959161 21.936417 3.3551755 -2.5339108 -1.7223195 16.84181 1.1218983 9.265405 -4.2571383 9.900876 -0.9900837 -20.541435 -9.933894 -8.990685 10.5894785 -0.9863743 -5.0162096 13.746703 12.527819 -11.067337 6.274669 -24.435642 -4.6543593 -2.1413732 -10.367067 -11.889632 7.0716143 16.665684 29.021038 24.073732 3.3329723 13.975468 8.297027 6.933952 -40.305885 25.14296 23.357347 -6.0572686 22.773947 15.095889 -3.7471251 -24.08514 17.66502 27.155134 -3.4857516 1.3223977 7.844362 44.48057 24.83834 -17.047886 -0.03626672 -3.5197723 17.473347 19.918036 -53.423164 -7.36477 13.322783 -35.421345 4.548202 -9.131346 0.17696601 -38.996014 14.608728 9.110374 -3.158154 18.918604 30.469593 40.629093 -16.148922 -36.681118 10.119205 -9.679951 -21.402283 9.03633 -3.7326643 11.27581 25.224648 -20.910738 5.69252 12.022237 26.803127 -0.7630074 7.167373 -15.287268 -9.0341 30.549944 22.624416 -11.203713 -13.0224495 -1.993807 2.1165926 -20.502851 -2.7758336 19.456526 5.3698454 -9.694281 0.13718545 2.249363 4.745358 2.6148865 31.71323 10.408323 -7.220527 2.142097 5.482106 16.996891 1.060262 3.9717567 11.776126 -4.390627 -0.9092568 12.508057 16.513058 -0.24948369 -4.598524 6.1036325 -9.786168 7.8338704 4.6168675 -14.038024 7.7994976 -0.41573164 -22.282454 7.473917 -4.163766 6.2333345 -1.855807 21.7201 -6.2593126 -2.0820816 19.383226 -17.074955 13.091838 -30.398264 10.550859 -11.1370735 5.2886515 -0.32936668 6.520143 3.0239835 6.9946523 -8.621123 -13.987744 7.3313127 3.0448442 13.347825 -13.6738405 -13.213893 -19.937437 -4.948819 7.9152555 -0.5245182 -10.338565 -1.5603843 8.926441 0.34842306 -1.1813765 -8.594429 18.79262 8.991564 -1.1665959 -0.14835861 3.8059418 5.8739724 -4.4372497 13.031372 -18.777807 -9.169806 -5.7208996 -6.1264634 -25.831911 -9.763822 -0.31570625 2.7404253 13.879138 10.78165 8.805211 12.61411 -6.619271 -10.325277 -5.1600585 11.128576 6.7811313 5.5859957 21.631502 -0.8262131 -0.72222567 12.363247 1.8441794 -23.355822 19.86423 -16.0847 -3.8468988 17.606602 -6.325908 -4.894517 -6.54238 27.354876 18.81179 19.858812 7.489227 17.281399 5.5306487 1.0466027 -17.712805 4.6376433 10.1863 7.364909 7.611464	Trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose; major species at pH 7.3. It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose.
6950813	-0.3000745 1.7252347 0.26744166 -2.5443377 0.29690325 -4.5965466 -2.1300046 2.1956682 -2.4266534 1.5182062 2.5005033 -3.069842 0.8715872 2.45086 1.616197 -1.7282709 1.065658 0.18411484 -3.5485845 1.7242833 -3.4521143 -2.720335 -0.5339703 -4.423412 1.2202342 0.60271585 0.4150437 3.1789172 -1.4159267 -2.5934145 -2.1140602 -2.6254678 1.5503384 1.5116048 -0.4548542 2.0551522 1.0843185 1.9928453 -0.06792062 2.305369 -2.469613 0.050802827 1.9195514 -1.8973488 -1.5189302 -0.53400064 3.1800816 -1.4566053 -0.72073686 2.3121297 3.6618073 0.63568026 2.1119854 2.6961207 -0.46513662 0.40289855 -1.1468997 -3.0402427 -1.829502 0.26301596 -0.9148653 -0.9879562 -0.71633023 0.5193621 -0.33836377 0.39574596 -0.07797694 -0.5298409 -0.16375107 1.0829245 1.2207146 1.6301202 -1.2710822 -0.014050007 -2.052078 -1.6854688 -2.1328814 2.2301946 1.7500422 2.6629417 1.1142824 -3.0216067 -0.1381252 -0.31039715 0.06820172 -0.53527063 0.19241051 0.47898912 2.2068937 -0.7483241 -0.61391866 -1.7586488 -0.776603 0.4318669 -0.15553391 0.61574227 0.2600595 0.14780667 -3.6378698 -0.583794 0.063727275 -2.4288144 -3.1738608 -2.1529214 0.8319655 0.29923317 -0.029620474 -2.7094808 1.2752495 0.49398234 -1.7699168 -1.8635681 -2.6679208 -0.73220646 2.7631934 -1.7549512 3.237748 -0.72488713 0.75295407 2.6634097 2.0276859 -0.9275703 -2.8053048 -1.3901203 3.111939 -3.294039 1.5836757 3.8566697 0.5550427 0.077755466 2.8606222 -0.11422151 -3.3655694 0.16057739 3.0245242 2.170612 -0.6479897 -2.1998825 3.2057538 1.448477 -1.3151156 -0.0009299964 -0.5514618 2.9026542 5.5545797 -4.1371236 -0.15790673 0.6227021 -2.4621224 1.5171155 4.2945814 -2.0513246 -6.0750127 -0.11449736 -1.3137167 0.876584 2.90697 0.45997795 1.024647 -3.048543 -2.6460388 0.15022528 -1.0626308 -2.4017909 2.6503708 -2.6497164 5.1337876 1.4624249 -1.456517 -0.94743496 -0.28313175 0.3355586 3.5118384 0.0013146996 1.6833515 -1.6855495 2.646102 0.49710053 -2.2112768 -0.82004696 4.8031015 -0.28601944 -3.510921 -0.34516293 2.4859977 -0.2330161 -3.4633389 1.5293429 -0.97807527 1.643332 4.4799347 0.43187273 0.06539209 -0.604058 -4.027394 -0.058208838 1.9487878 0.75865537 -0.50501883 -1.7103738 -1.5326183 -4.2198725 1.198698 2.0140352 -0.7250648 -0.65209043 0.749189 -0.32770136 2.776296 2.283128 -0.63114375 2.456842 0.60738146 -0.4012314 2.8415685 -0.3349796 -3.033624 -0.2037375 0.34093297 -1.3466728 0.88049126 -3.1594024 -3.3518622 0.07653552 -4.3417735 0.05599147 3.203211 -0.62959063 -1.7358183 -2.046349 1.0048652 4.04159 0.13915172 -1.2046081 -0.6998111 0.12079662 0.11770421 -0.33147168 0.66275775 -0.27415738 1.2970511 -1.4359472 -1.7246481 -0.018064667 0.92480034 -2.2554083 1.0125277 0.6355586 -2.094956 0.6794149 2.080687 3.323642 -0.11111397 0.06810352 -2.0219042 -0.15145865 2.5607557 -2.1437976 -0.074963465 -3.6487362 0.58045816 -2.6749275 -1.9056745 1.2047026 -3.5011091 -0.073183596 -0.7384403 0.1345143 0.98370755 1.5933316 -0.06994951 0.028378293 2.0005784 5.6535196 4.513522 -1.8708657 2.0322087 2.1733491 -1.2328597 -0.56393194 -3.5324998 -3.2248354 -2.5036423 1.7804515 3.050387 -1.685092 2.8479638 -0.34852198 3.0483093 -0.42398304 3.7246845 0.75755256 2.873224 -1.2814832 0.22078785 -2.6414683 1.054841 -0.5326928 1.9169326 2.0995173	3-hydroxyphenylacetate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyphenylacetic acid; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 3-hydroxyphenylacetic acid.
45479262	6.9339347 22.504913 4.7224174 -10.13783 9.082701 -27.285725 -3.53611 18.639437 2.2219343 14.509975 16.884602 -19.8352 -1.4271028 6.486341 4.45378 -9.860459 5.492844 2.2547524 -38.135674 13.974157 -23.313004 -20.204008 -18.071655 -24.20483 -17.35598 11.450211 4.637857 21.998447 -10.574425 -16.547691 1.1321412 -2.8809986 2.4823296 19.207525 22.547478 11.358077 0.31072038 27.358639 -1.8295096 7.5516148 -14.374752 -4.380011 -5.694975 -8.597041 -25.294775 -0.563606 5.239329 2.5872214 -1.9988604 15.023024 23.703985 2.451086 15.086072 13.869539 20.874077 -9.857872 4.566078 -1.0610853 -7.470918 -15.264298 3.3696215 -19.764175 13.332286 24.444847 -0.674442 -0.81330353 5.13386 0.5515683 6.4882736 3.3138645 0.12506652 6.190571 -23.371632 13.835126 -2.0198798 3.6316721 -17.463278 13.001959 6.21527 7.268858 -13.409615 -10.363728 -0.0850666 13.317914 3.629721 -4.048083 15.437628 8.369353 23.963692 -13.346163 -2.847227 2.3300936 10.298271 2.760538 -5.0047398 -0.8612869 14.430334 -3.0513284 9.323311 8.097815 13.85889 12.352053 -15.024195 -2.8945162 -5.828689 0.9444891 1.9435334 2.6201532 8.987116 27.53072 -20.790924 -0.55908376 -16.801636 -3.4408736 14.790077 -4.1654243 -3.6803074 4.999585 16.903542 18.986904 23.723536 2.040519 -30.456495 -1.0515724 12.611496 -28.988283 32.318153 21.528803 -3.9457865 23.45892 20.512165 -3.2673476 -20.301195 21.997734 30.649197 -2.354058 10.23835 2.5852149 35.1484 14.746645 -6.696911 -5.019971 4.454015 19.636246 34.202843 -31.514933 -9.859631 32.30074 -28.465033 5.522914 18.488989 -0.00895559 -27.602034 6.539274 -11.488068 8.482779 24.118382 27.384602 32.397995 -11.877822 -19.451403 2.1409924 -25.850878 -14.436571 13.241719 -9.977952 34.381344 16.838356 -17.777176 2.3848832 8.936603 17.801863 11.689846 -6.1423974 -0.37904477 -6.454113 32.923473 12.693756 -10.731598 -13.410119 2.2556977 -2.0335264 -9.932659 -0.9247472 20.277992 4.978946 -3.3833961 -3.9177992 7.240491 4.535127 17.073574 19.717209 0.7809079 -4.98059 -5.2616525 8.92237 2.8885279 0.9336674 0.69094473 -1.1715828 -12.143467 -11.280428 14.424246 17.826492 4.6028724 -2.2372577 2.7398655 -3.6990235 12.055516 13.81607 2.5534766 3.9882855 3.840115 -2.0335476 0.470627 11.607596 -10.895533 7.4937315 17.850569 -4.7322817 -6.11547 -4.9761257 -10.242315 11.348137 -28.462765 -8.888548 -9.609612 2.5365362 -2.8797166 3.5286877 -0.51582384 13.813961 -10.606089 -8.200163 0.18889774 1.8858495 24.819357 -3.1040235 -6.464066 -4.3649654 5.3028913 -2.0020099 1.2647103 -6.9573927 15.4864645 0.50984013 2.4796174 -11.129359 -6.806523 3.0949864 18.147894 7.6879096 4.290705 3.0101483 -2.4424582 6.156469 8.349202 -25.33069 -9.898502 -4.620878 -2.3680108 -13.080156 -4.454806 -5.6396594 10.320872 -3.6284742 9.179872 -2.3154733 14.05446 -8.447523 -2.9983022 2.872238 12.449233 -1.2127267 22.900389 12.72155 -6.749681 -16.554268 4.9248567 -0.9008624 -2.1077611 -7.3803234 -9.438575 -0.53065085 18.102272 -7.589533 1.0246261 -6.471403 12.823354 -2.5070605 18.817276 -2.8460248 18.974003 -6.6780047 4.1814666 -23.712374 1.3110052 7.922458 9.44598 11.059255	(R)-3-hydroxystearoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxystearic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (R)-3-hydroxystearoyl-CoA(4-).
71296139	-0.17082644 2.1962507 0.44820017 -4.398035 1.2792888 -6.6339083 -1.1259811 2.4445095 -2.8694093 1.8441113 3.7541065 -5.614867 0.58261526 1.4664627 -0.7638214 -3.939894 -0.7506018 0.71218634 -9.153556 2.336454 -3.4328108 -5.8428264 -0.6159363 -5.315807 -2.6184769 3.876411 0.6840649 7.1799846 -2.6982784 -7.4113903 -1.7617772 -5.592859 -0.7329148 3.961327 3.6392782 4.870734 -2.1550124 9.78615 1.3043028 7.51543 -4.1121163 -1.9808775 -1.5191652 -1.5282763 -8.994679 1.2521253 1.2772218 0.35622773 -0.89383554 2.4965713 5.6287594 0.6126864 5.007775 1.9565572 5.4501166 -2.476823 2.2100594 -0.6583111 -1.3376362 -2.8419228 0.7682563 -6.0944324 2.8222039 5.372633 -1.4840161 2.3410358 2.4509444 0.18869531 3.8301744 -2.793708 1.0935413 3.994131 -5.24382 2.639425 -1.7731345 -0.26502258 -5.492921 1.5933363 1.095735 4.7044826 -3.30582 -2.8144681 -2.1118135 3.6631758 2.4335008 -1.8771737 1.1583014 4.1075473 4.8089137 -0.9828411 -2.2033312 2.5141423 3.0820198 1.3474796 -1.8550502 1.7874125 3.1560676 -0.193771 0.8287885 1.1140444 2.760293 -0.14388035 -2.3112223 -2.6227891 -7.6588826 0.7099222 -1.837168 -3.7566185 2.3712552 6.5096827 -4.5765924 -0.21500741 -7.336961 -0.8000797 2.0100691 3.9543853 1.2046592 3.231482 1.7993951 3.706587 6.3564377 -0.9654856 -3.162942 -1.0376569 0.8391963 -11.335742 7.9297996 9.759769 -0.49579164 4.155735 6.174147 -3.1913898 -4.215454 2.1448686 4.0822034 1.2197665 1.1606201 0.6615961 11.92587 1.2150486 -4.188735 0.97475237 0.10234322 3.9294493 8.842995 -9.368657 -0.57651 5.5203404 -4.2996025 1.0451663 2.296479 -0.60055983 -9.83654 0.88695943 -1.9968643 3.092112 4.37272 5.8950734 10.296957 -1.4524047 -8.021908 4.5841546 -2.5436893 -5.995121 3.2619107 -4.2507453 4.7594633 6.818603 -2.8003163 4.8853984 4.058823 6.3905916 1.3887937 4.234121 0.04458992 0.05285497 11.682682 4.1852646 -5.9260798 -7.66616 4.2161374 -0.3476662 -5.116474 -2.1178951 4.8730726 2.0715938 -7.4893136 3.282752 1.636905 5.3241906 8.247283 10.112328 0.789594 -2.367003 -1.7588176 -0.11013046 2.8014624 5.416054 2.4337451 -0.47578204 -5.9403186 -0.8093716 2.039983 2.5558033 1.8186023 -1.4314575 2.5824144 0.5093596 3.5568044 3.1941857 -1.983934 0.40174934 0.4923706 -3.4623547 1.1348734 0.24711925 -4.620344 -0.9310415 6.6633577 -0.5650773 -1.0452086 5.3236628 -4.687166 3.413497 -9.506623 -0.73393315 -2.629122 3.0512128 -3.068019 2.2949715 4.6184855 3.2796378 -4.6868505 -5.4698567 4.0155535 1.8388544 7.562724 -0.86589706 -4.502294 -0.21958768 0.03417748 1.2781677 0.6638645 -1.5283428 2.5030353 -2.03465 -0.38572258 1.2484131 -2.8238244 1.3365052 4.5050826 3.459385 -1.8440048 0.663588 0.0012844354 -0.32822445 5.909759 -2.3310611 -1.9018964 -3.5099485 3.6145644 -5.971321 0.6411518 -3.0094357 4.174321 2.310176 1.1979461 -3.3712988 4.728652 -2.7607605 -4.2998924 0.37615144 6.0809493 6.077134 3.828829 4.320562 -1.2613599 -2.5878596 -0.5951662 -4.7029595 -3.9888546 0.18559602 -0.5551753 -0.60156035 3.9086328 1.6481 3.240041 -2.4523644 2.880595 -0.8564744 9.421755 2.2539883 4.731485 -3.3828628 1.5644304 -7.960923 -0.6071064 2.9129858 5.400561 4.390791	O-adipoylcarnitine is an O-acylcarnitine compound having adipoyl as the acyl substituent. It has a role as a metabolite. It derives from an adipic acid. It is a conjugate acid of an O-adipoylcarnitine(1-).
86583441	6.21905 21.770432 5.5039263 -10.081552 8.4803 -26.353256 -3.125292 18.439913 3.3684216 14.657841 16.132244 -18.266777 -1.6165476 6.720227 4.6136136 -10.210663 6.1108418 2.51395 -37.003643 13.654545 -22.183104 -19.252861 -19.461662 -23.668125 -17.016548 12.233381 4.40924 21.54662 -10.162443 -15.9352 0.71598315 -2.4313755 3.868461 18.50231 22.392109 10.412458 0.093948305 27.40039 -1.4023354 6.917863 -14.185475 -4.7060313 -5.079577 -8.392043 -24.678875 -0.22893068 5.4025764 2.8052351 -2.435644 14.268311 22.909958 1.5258704 15.025929 13.78098 20.592047 -9.675583 3.4557135 -1.3253983 -7.2078943 -14.848026 2.8266544 -17.94839 11.967258 22.952448 -1.3187234 -1.3925443 4.4720993 1.1170299 6.521719 2.5959084 0.19257194 6.3287354 -22.238401 13.247302 -1.792152 2.4415393 -17.416445 12.974275 5.657946 6.3948107 -12.201904 -10.919253 -0.73681164 12.019129 3.2719967 -2.1259394 14.588846 8.488957 22.74032 -13.6317625 -3.1518888 2.2983131 11.097079 2.812901 -5.2231073 -2.184406 14.958507 -2.7567682 8.843877 8.376447 13.277218 12.2920065 -14.924039 -2.0117073 -6.101208 0.9813302 3.2103527 2.1352823 10.414501 26.624346 -20.141014 0.3962052 -15.634492 -3.659914 14.915395 -4.325907 -3.464364 3.7922592 15.686169 19.505016 23.510065 1.9880986 -30.620314 -0.48841166 12.685238 -28.940443 31.651226 20.004639 -3.261022 23.496054 19.230734 -3.767194 -19.360332 21.282324 30.557905 -0.99490094 11.088757 2.138877 34.68937 15.4290285 -6.451318 -3.9974961 5.593289 19.44085 33.695133 -30.809586 -11.014738 32.85603 -28.946806 5.5337915 19.545582 -0.04853145 -26.443739 5.9299746 -11.773333 9.102345 23.954407 26.922995 32.65343 -11.809961 -19.559118 1.814386 -26.146145 -13.822461 12.98649 -9.511843 33.676422 17.209375 -17.476675 2.4120812 9.304565 15.923533 11.664293 -6.71226 -0.1853081 -7.062773 32.1152 12.010592 -10.369766 -11.693641 1.8662914 -2.4991095 -9.4444065 -0.9350169 19.478148 4.6799645 -2.09023 -4.246044 5.860177 3.5053434 17.302977 18.61112 1.0909209 -4.5402102 -5.819381 9.282348 2.5153313 1.1114569 0.73761 -1.0497754 -12.656576 -11.347699 14.930889 18.51437 4.2773895 -2.5241024 2.5625114 -3.3456688 11.281763 13.160781 2.2841382 4.329003 3.3513813 -2.6847856 1.119177 11.057936 -11.1141205 8.314215 18.130974 -4.141555 -5.812383 -5.6468787 -11.04081 11.290323 -26.817337 -9.262092 -8.844181 2.499825 -2.0634065 2.7777026 -1.0852008 13.065176 -10.971199 -7.0875764 -1.5228949 2.1925268 24.38585 -2.6838968 -5.8284655 -3.484024 5.264392 -2.7974648 0.10875296 -6.791173 14.325041 0.35943305 3.2321079 -11.022964 -6.001288 3.2580016 17.881678 6.816143 4.4753923 2.3439987 -1.4698907 6.1147513 7.54534 -26.049797 -10.378601 -5.5502543 -3.3188756 -13.386475 -4.374277 -4.765204 9.835245 -4.6937685 9.641145 -1.9105697 13.246505 -8.565618 -4.2393537 4.058638 13.619432 -1.061514 22.46507 13.63821 -6.4611464 -16.690006 4.150412 -0.75955063 -1.627824 -7.6328053 -9.6802435 -2.0591128 17.609474 -8.558771 0.5662041 -6.1192107 13.36792 -1.3843045 18.363113 -3.2153525 18.033773 -4.9283 4.8892894 -21.714159 1.9570271 7.632801 10.216633 10.777988	16-hydroxyhexadecanoyl-CoA is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 16-hydroxyhexadecanoic acid. It has a role as a plant metabolite. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 16-hydroxyhexadecanoyl-CoA(4-).
91825662	-2.5859787 5.187447 -4.2898426 1.0059235 -1.8006114 -4.7933836 -2.4921722 0.5282444 -0.49972212 -0.06928541 -0.4900329 -3.0952542 0.65033984 2.5665038 0.36574703 -0.6051192 1.5681818 3.0587964 -4.916518 2.1758218 -2.8071713 -1.706634 1.0395042 -4.132113 -0.6370275 -0.4408361 -1.0876838 2.2801616 -2.474077 -2.749158 -2.46773 -0.896497 3.43723 4.0735273 1.1970266 4.124922 -0.82138026 -0.14255464 -0.78811246 1.5158037 0.057231694 2.22675 0.16569784 -3.0702195 -2.2597618 -1.9145997 2.5133796 0.9931591 -0.37855825 0.9199967 3.7700148 -0.33223784 1.8866932 3.7338064 -1.7027801 -0.55191624 -1.3152779 -3.1038618 -2.2699065 0.003793057 -0.6734581 1.3488581 -0.6195405 1.3097583 -3.4052353 1.3196297 1.2264918 4.2475176 -0.86215293 0.89589024 0.9347261 3.9254265 -2.4273372 -2.4721818 0.42251408 -4.4970255 -4.329707 4.8391857 5.4790854 6.7521467 2.1280293 -4.4089518 1.4102594 3.6270251 -0.46861714 -1.15308 0.7092416 -0.60286963 3.7831063 -2.1874664 -1.2144771 -3.1522589 -0.5404558 2.550281 -1.7399129 2.5141764 0.2517923 -0.4928113 -3.8686132 -1.5372564 -2.3508582 -3.697043 -4.999925 -1.7775506 5.3277245 -0.28195685 0.12604335 -3.4394486 -0.33007243 2.6016235 -1.2037412 -4.2886224 -3.727033 -1.3991137 4.7460394 -2.0608175 2.7356303 0.23193169 1.6482438 3.9391022 1.7429276 -1.6502827 -6.236214 -2.8660638 6.5446076 -4.8146443 6.597303 2.2857535 0.79448473 2.7939494 3.6574225 -1.9349668 -5.0249276 1.5835809 7.838165 2.6107264 0.8623611 -2.1558075 2.3356535 5.293703 -1.3552802 -2.19599 -0.8630526 4.0775104 7.501485 -2.1797528 -2.0746622 2.7671657 -2.6699247 0.5609984 4.879983 -2.3088222 -10.381342 0.7439327 0.25863698 -1.3741592 6.255304 -0.21601206 1.1144804 -5.430797 -1.5931622 1.0401927 -5.9121943 -0.042259082 3.02817 -3.0259807 8.50597 3.7801776 -3.7675683 -4.3990808 -1.5552914 0.73734766 5.04869 -1.9564817 1.7587526 -3.0786998 3.4658847 3.3632832 -2.0502195 2.454647 2.6545227 -1.5997165 -4.9206457 -2.9311752 3.107321 -2.6355224 -4.718822 3.772155 1.6650746 -1.3302625 6.1199803 1.7881242 1.7158833 -1.3449956 -4.4228544 -0.18335459 4.758486 -0.6973648 -1.182684 -0.77374643 -1.1965861 -6.4511514 2.1778133 4.5279555 0.30581567 1.9891318 1.8961291 -3.3828425 3.519245 1.7911466 1.6349273 5.581184 2.403248 0.545566 6.0832505 0.24656698 -1.1263947 -0.00092508644 -0.6754122 -2.0908442 2.463752 -6.7659774 -3.709334 -1.9738207 -6.4612513 -2.2779245 3.2374802 -1.7934947 0.3535989 -2.9144614 0.8720963 6.0345435 2.38158 -1.178935 -1.0280335 -0.8262432 0.37735486 0.20779613 1.098885 -1.267421 0.5408015 -5.2938476 -3.744729 1.2752943 -1.3246348 -4.5231752 2.8140292 0.366638 -2.3025203 1.0100461 5.575977 3.590762 -0.9565574 -0.074672356 -2.488835 1.4576616 4.0719304 -4.2744207 0.65307295 -3.751153 -1.2414529 -3.5522337 -6.016874 1.7654185 -5.445573 -1.2114413 0.36642766 1.0242151 1.5565982 2.364643 1.7262369 -0.86522114 0.3744932 6.2203293 4.6321383 -2.1598332 2.544397 2.4530962 -0.95108294 -2.7298453 -6.69584 -4.3323517 -2.190746 4.2297997 3.5162077 -3.52397 0.19102797 1.0484037 4.7864175 -0.38525543 1.2697062 -1.8473122 5.900252 -2.1847193 1.3998938 -3.1186562 3.0727348 -2.028495 0.9130712 2.7120898	2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-3-carboxylic acid is an organic heterobicyclic compound that is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine which has been substituted by a carboxy group at position 3 and by oxo groups at positions 2 and 5. It is a 1,4-benzodiazepinone, a monocarboxylic acid, an organic heterobicyclic compound and a lactam.
71627207	8.488956 26.226006 5.234328 -10.442465 5.9238434 -27.543451 -7.6225553 15.337231 -3.0877652 18.898567 25.13609 -18.47103 2.7835653 10.146367 7.491299 -10.529649 11.4545555 5.2412004 -41.548843 15.673986 -19.13413 -17.39299 -17.57208 -23.009653 -20.238934 12.062258 5.308993 26.399343 -10.695337 -17.786037 0.49633747 -4.5745754 0.39847848 18.65769 30.064817 13.434799 3.1832967 26.72507 0.08933647 7.490076 -10.271943 -7.7898397 -7.0118003 -8.979622 -25.926191 2.0319817 6.7477403 2.00883 -4.6646132 13.696962 26.826443 4.6332173 18.215204 15.908579 20.287498 -10.4762 0.77974486 0.15661758 -7.5565295 -16.65102 4.5271254 -20.215105 10.024329 26.88423 -1.4571564 -0.39830327 6.758253 1.6041174 9.206893 -4.8761826 3.8431225 4.9419155 -23.136177 10.931114 -0.8857324 6.031348 -19.361923 16.504738 9.053774 7.7351565 -11.280025 -7.9047556 1.7728298 18.339678 3.8331509 -2.571715 11.164017 5.457479 25.074879 -18.219736 -2.087898 1.4253126 15.217682 0.6906363 -7.8834963 -1.9846593 13.439342 -1.4099334 8.091566 7.6277647 13.801119 10.327055 -16.128483 -1.9354037 -8.111125 3.2292664 1.6808574 1.3181032 11.89449 28.064825 -21.351238 -1.9193894 -21.10087 -7.0882072 12.581714 -0.7966093 -9.762198 8.528661 18.568422 21.047228 29.03339 -0.48544058 -22.189007 0.73355746 19.573542 -37.546146 35.61875 25.981012 -7.9538274 29.744995 21.413206 -6.694183 -20.808323 21.066023 33.363358 -3.7133074 11.798244 0.6296669 35.69277 19.562742 -4.2814155 -5.0999417 7.8049817 19.968142 34.24419 -35.039875 -10.586607 34.65178 -30.932913 2.822618 15.671781 -1.7674068 -31.590082 6.3795915 -10.806893 7.620091 19.314007 28.133625 35.952484 -14.626677 -22.375587 6.070998 -23.82793 -13.677371 17.230156 -8.763081 30.891449 20.960686 -17.750504 2.7788084 6.976997 17.392632 11.506749 -3.3282287 1.432939 -4.3076563 34.128788 10.92143 -8.910481 -8.163054 1.4922416 0.23473077 -9.674003 -2.13748 22.107023 3.8076942 -4.906114 -6.109353 6.7396693 4.6399717 16.38877 20.300314 3.7461593 -6.3552456 -2.297215 12.734032 7.384443 0.51935923 2.9732285 0.8122419 -8.01497 -8.737492 14.272621 15.008716 6.348737 -2.3046196 2.8672562 -8.278948 13.688996 10.003356 0.65253496 7.1580796 7.64049 -5.31542 4.398075 8.898905 -4.8470025 2.5189111 17.712564 -5.5926013 -7.2904124 -0.32001808 -13.27559 11.005108 -30.669638 -5.366132 -13.259375 -0.45637435 -2.9102595 3.316527 3.9065256 13.397664 -8.097406 -9.972375 1.3048042 2.6022263 26.664505 -5.954124 -10.35508 -9.862097 3.2265651 -1.7084728 0.50796545 -7.1714253 11.134964 2.7457345 -0.14334643 -9.034658 -7.2096195 10.325695 21.52894 9.033127 3.9858348 2.5116813 1.7098107 3.18856 12.439751 -22.899412 -14.199944 -8.2141485 0.5099255 -13.205123 -8.371024 -6.298582 8.604506 -2.812013 14.352475 -1.7826602 16.372103 -8.511273 -5.500937 3.5933404 12.070345 -0.6714214 18.791067 17.91183 -4.692094 -11.55278 7.9510055 -2.5914545 -4.447023 -0.9043371 -11.080804 2.5032651 18.539036 -2.2851481 1.2138745 -10.522278 14.99628 1.9343287 17.398735 -2.8544984 18.776237 -6.0160317 6.80781 -17.738174 0.837318 9.067363 7.1180434 8.614267	(10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z)-docosatetraenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA(4-).
560193	-0.30615625 2.9839416 1.538044 -1.4844102 0.54559064 -3.2998781 0.33472624 -0.93854403 -1.9564403 2.663042 5.9732203 -4.159864 3.3013706 2.5264537 1.3302987 -2.255432 0.37585533 -2.73034 -6.800753 6.228985 -3.962904 -2.7289608 -3.7988024 -5.439027 -4.7091436 2.0858865 1.0130796 6.8946147 -2.9717283 -5.2139187 -1.0212395 -1.8428832 -0.6619555 7.7975774 4.5331955 3.155542 -2.911834 5.1507626 1.4764419 2.6729805 -0.78308856 1.2700853 -1.072449 0.103593946 -3.856656 -3.001765 3.8929007 -2.6890872 -1.3245497 1.8869985 6.9681706 -1.9914886 2.2293725 3.41191 5.160973 -0.8468409 2.7432754 0.47161257 -2.3264737 -3.2817063 -1.6112316 -4.4865484 2.4279673 8.704795 -2.493623 0.7372426 1.0903376 0.95378804 -0.8121143 1.4783169 -0.72627676 3.3066795 -5.3994455 1.264687 -1.7050939 0.78291225 -6.0656867 0.78505266 -0.09344196 3.7123635 -4.091645 -0.7699549 -1.6578681 3.8799076 1.0466238 -3.4446344 -1.5084921 0.3795701 5.3712797 -0.42994648 -3.7681718 1.6121587 2.4759264 4.6093044 -1.5774196 0.6162915 3.443724 -1.4176208 1.9305553 1.2962036 2.3937702 2.3545957 -0.71989495 0.17766261 -2.5665529 -1.0712647 0.5732998 -2.9706752 -0.75950944 7.5919743 -3.5869665 -3.6279528 -6.651463 0.2052586 -1.3763744 0.58746403 -0.041758224 1.2749782 1.5413024 1.4183941 1.4067752 0.72881836 -2.4277854 -0.2665066 2.738593 -6.118275 8.754814 1.5798835 -1.2424436 4.534142 5.0113773 -1.1317142 -4.296828 6.496568 1.4954576 -0.65824425 -0.37253243 1.5056195 6.055506 3.4280963 -0.18227421 0.6433728 -1.0545824 1.8302076 6.6773615 -5.578907 -1.7156918 5.7041774 -3.2865493 0.88906115 0.97464025 0.34702027 -4.0749903 2.2052965 -0.6451355 0.8150619 0.019663244 3.8376818 4.867745 -4.7380524 -6.4597015 0.7424113 -3.5860565 -2.5541806 2.559568 -2.8155231 6.60981 6.727539 -5.9474583 0.4771796 0.47779107 3.6947303 1.9313893 1.0589262 0.8150913 -2.822351 7.892255 3.8480864 -2.8388362 -3.9959288 1.3038421 0.53140014 -0.7845435 -0.47264224 2.570785 1.444127 -4.124656 -0.18536943 1.619649 1.2547276 2.983608 2.8692842 1.8567977 -3.7974424 -0.12125766 0.43930697 0.9376727 -0.2801023 2.424762 -0.870585 -3.2317984 -2.133291 2.4439435 4.5602894 -0.4693242 0.21818677 1.0088872 1.0707781 3.1652231 1.8859057 -1.5198247 0.05643756 1.173441 -0.42032534 1.4397225 3.5061178 -3.9704106 3.540316 3.60078 1.7219081 0.36149877 0.48742485 -1.2692719 1.8871617 -6.455029 0.18299769 0.799657 -0.38287407 -1.5265514 1.2187117 2.8902814 5.4895015 -4.0071707 -3.5395093 1.539473 1.9099642 1.5901816 -1.3345962 -0.6600437 0.23230965 2.52673 2.6182663 3.006699 -2.6972904 -0.12329969 -2.1183405 2.2323022 -3.1041117 -2.6506753 -0.6094548 1.7429464 0.29988956 3.0617442 -0.69361997 -0.7267575 0.9351779 2.3220983 -3.4288263 -0.32955766 -0.45341122 1.5849975 -2.373358 -5.3256974 -2.5096269 3.2624023 0.44426405 3.9282906 1.4741327 4.709987 -1.258214 -0.15155722 -1.8833876 5.2506747 2.6587992 5.482174 -2.2394774 0.98696446 -0.9985847 1.6440494 -2.0369966 -2.5000494 -2.5091722 -5.5002627 3.7325957 4.9478106 1.5365173 2.377159 1.0442746 1.2001246 -1.2272619 6.2300444 1.053256 3.1942616 -3.5435224 2.4769692 -3.3073285 -2.1497343 2.7329617 1.2064815 2.1168683	Vamidothion is an organic thiophosphate that is N-methyl-2-[(2-sulfanylethyl)sulfanyl]propanamide in which the thiol group has been converted into the corresponding O,O-dimethyl thiophoshate. Formerly used as an insecticide and acaricide, it is no longer approved for use within the European Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an antibacterial agent and an antifungal agent. It is an organic thiophosphate and an organothiophosphate insecticide. It derives from a 2-((2-hydroxyethyl)sulfanyl)-N-methylpropionamide.
51041310	7.3755083 4.186825 -0.6139575 -2.2401612 -10.254993 -3.4433699 -3.3251045 -1.5765107 1.9608419 11.544535 12.0246105 -8.356931 -0.97155976 14.373107 3.1995702 -0.03384915 17.978722 -1.7293352 -13.554488 3.798618 -6.3758354 -12.687384 -6.9123173 -1.595222 -12.295513 2.7971733 1.3297434 21.251842 -2.996572 -7.0851274 1.9619297 1.4223516 -2.2265987 9.316931 14.886112 1.4353073 -0.40127876 4.6615705 -7.528832 1.5166731 -5.4275846 1.9204818 13.959579 -5.959596 -5.46155 -1.6792395 3.2354379 -0.85831195 -2.8253837 4.1539545 6.981635 -5.226668 6.0724683 1.0457958 2.3729918 12.115338 -1.121176 9.355677 -0.9977359 -3.1501877 10.049598 -10.3882 -2.5205 17.865671 -3.6153634 -5.935085 6.209742 6.3085203 3.9539258 -7.6268096 -6.889174 1.9425666 -11.712163 -0.8733775 7.125371 -2.6548502 -1.7072315 13.436368 6.195914 6.112006 -3.4002614 -0.73057634 -0.13972245 11.705752 2.6021721 -7.074448 3.616328 -5.170828 15.507346 -5.284171 5.5233207 -3.1915162 -3.281661 1.4118154 -3.2255177 9.22552 0.6500698 6.4693832 -6.0481024 -2.202879 2.314043 -9.821161 -6.3310466 1.7720292 5.833161 7.1399255 -9.366616 -7.3383827 -2.422825 12.842597 -11.661493 3.318588 0.2976314 -4.904618 7.1805725 -4.042769 -2.7735116 -1.92309 7.1050286 11.188668 4.5061812 4.033921 -3.5529766 -2.4890802 10.174204 -16.170643 12.016074 5.9275236 -4.455372 13.12182 2.854242 -1.2680268 -12.000686 1.3043058 10.393045 2.7294602 5.2041674 5.245943 12.253383 8.415846 -9.719254 -1.1777849 2.8378534 6.55745 3.218646 -10.631767 -10.816138 6.9171724 -5.415557 -2.304557 -6.947422 -4.6941695 -10.979803 5.271325 5.252986 -1.6076845 2.345163 6.4853516 10.554365 -4.5803246 -4.511835 4.356475 -7.3134055 -5.717827 -13.771214 2.0638092 11.350089 6.0797744 -7.8453474 -5.4637294 2.0044467 10.4436245 -1.3729779 1.7560432 -3.399847 -4.4276085 1.7485873 10.56714 -4.501427 2.181751 -3.2063842 4.0816927 -8.927423 0.42955756 6.243523 0.67442656 -5.5046296 2.6520076 3.5422142 3.0701528 7.8900037 7.311993 6.750965 -9.010379 8.82552 5.07729 9.660182 -2.19322 3.1383574 4.6724377 3.7024386 4.061949 7.030006 9.264588 3.8354468 5.2141194 7.342327 -3.7724876 4.9323907 4.129484 3.2806597 -1.4001548 -7.5032115 -8.325943 3.521692 2.1093235 1.848954 -3.2368648 2.8051882 4.7564344 5.8524895 -6.2777653 -5.8658805 -0.007335797 -3.8013806 -10.951469 -5.006094 3.0698583 1.7918426 7.487699 2.0105748 2.2845507 4.1478267 -3.08555 2.7681768 3.0705128 5.7273374 -1.5190914 -3.4348204 -14.067115 -6.1009116 1.2337108 -5.3891716 1.6155663 -6.764759 0.81979215 -2.436261 6.258607 -5.098538 -4.5705323 4.3916187 3.999743 -2.3675973 2.970415 -1.1724334 8.305584 5.754227 -3.6449711 1.0764165 1.6965467 -7.9699965 2.6359444 -7.228229 1.0976249 -3.7836313 -5.2448673 5.430297 -1.7976403 7.4441085 -3.6808252 0.8092931 -3.133744 -3.972154 11.421183 8.51466 0.2231923 -3.0458164 4.4188414 -2.9600682 -7.7800603 -14.643389 -2.5106142 -5.2845473 1.5827997 1.9461867 -6.247933 -14.020798 -0.8535526 12.824345 6.7379675 7.589484 -2.378311 18.091217 2.352807 -6.6741204 -15.276071 0.81379825 -0.28858796 3.4766614 5.448248	Combretanone C is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-23-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a diol, a pentacyclic triterpenoid, a cyclic terpene ketone and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
91844980	-2.327127 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111874 -0.9167675 15.456633 4.9076033 -1.6525576 -7.1546874 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513072 -14.7793 3.5481265 -2.700586 1.772574 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.50187683 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306704 4.6861644 -9.418024 0.46202618 6.70733 -6.562759 -1.3223764 4.128675 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.723725 1.2086356 -8.1484165 -18.997438 14.477347 -2.0348854 2.1492689 -8.80338 -8.832501 -6.049773 2.815163 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550178 -0.08778374 -4.3583045 11.021787 -0.62583166 -16.698608 -0.21127227 12.198044 5.784292 0.05041644 3.8765006 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214168 -0.7663039 4.587366 -12.976498 18.285799 26.465324 6.0833225 7.5749354 -4.065649 17.140242 16.221905 -10.916314 0.7550253 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275757 4.8924317 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.24226 -21.038946 1.776036 -9.642931 -0.6868724 7.0062685 -2.8649328 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476357 -0.7403699 -13.8894005 2.8463154 -12.124666 -0.41905314 1.3232123 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.7425303 6.607508 2.2565205 8.778345 0.6092334 10.130746 1.7699369 1.3115339 2.185042 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.0818624 0.68873054 -0.170643 10.499932 2.9981654 -2.367713 -10.28207 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070944 6.167767 -9.09569 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.65585315 -16.437561 -7.2368507 -5.533235 -3.2487826 -1.6534989 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.56999 3.8585749 3.9902976 -8.913228 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.997363 -9.8645935 -7.671033 3.9322753 -0.30997434 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.45074916 19.15846 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264683 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056293 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->2)-Glcp is a glucotriose consisting of two alpha-D-glucopyranosyl residues and a D-glucopyranosyl residue joined in sequence by (1->3) and (1->2) glycosidic linkages. It is an oligosaccharide and a glucotriose. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.
339977	-1.8751186 5.7508645 -3.5203636 -2.1832418 0.44072253 -4.761786 -7.42393 3.2110047 -5.1574783 4.047527 4.776698 -5.0263176 0.72523206 6.4078064 3.1452594 -3.12566 1.317179 0.5226059 -7.725792 3.7540057 -4.1213255 1.0952756 -0.95663524 -3.6910052 -0.39296618 -1.7788655 -2.087977 3.8841531 -2.0429718 -5.0947676 -2.6764586 0.2748846 1.5089756 2.2597718 -0.8718745 3.7022095 3.0852785 0.8263344 1.0080259 -0.66232395 -1.825104 2.9871974 1.8637028 -1.2570531 -3.6967802 -1.7877146 7.511128 -4.0981045 -2.1150858 0.8136182 6.1794276 0.43106943 2.1514103 2.2642293 -2.3535879 -0.7696906 -3.4176157 -5.1419883 -5.3047733 0.28506717 1.0005008 -0.4076414 0.3183863 0.8937559 -1.7607976 2.6176608 -2.1169662 0.5239864 -1.9676957 3.0448158 0.118014306 2.4731965 -2.8021107 0.46478224 -2.0410333 -0.2720836 -2.973011 4.834178 4.36905 5.8555193 1.8790078 -3.5615244 2.333516 1.197993 -3.8249474 -0.9191979 2.7007446 -1.5904562 5.900647 -2.1155748 -1.6894577 -7.1455855 0.052834764 0.6065761 0.2879541 1.5500145 -0.94878745 -1.5300494 -4.742501 0.9191596 -4.155553 -2.472757 -3.9037786 -1.868557 3.9074001 0.16218652 1.7486846 -3.0143821 0.47953025 2.2615535 -2.5375078 -3.5316854 -4.550966 -3.3845112 5.560838 -2.9970417 3.4944534 1.1776028 0.55755603 4.8669558 0.9513053 -2.2140465 -4.949554 -1.4966255 6.989613 -3.769499 4.089463 4.5695767 1.749324 1.2294096 4.8360653 0.1566321 -6.4083595 1.4763238 4.9390154 1.330117 -1.8449925 -5.381697 -0.17351729 4.2800226 -1.6488768 0.6060552 -0.11046769 3.5210588 9.229271 -3.2283852 -2.1971724 2.1196275 -5.2342525 1.2635258 9.590944 -5.6150827 -9.324975 1.3705813 -1.9355536 -0.24985605 2.141057 -0.18733937 0.58604944 -7.4731364 0.2027531 -1.8234953 -5.741934 -0.97445655 4.1206136 -3.5359378 9.674402 2.6959352 -1.4178315 -2.48013 -0.48511773 -4.128313 6.454377 -0.766289 4.2121367 -3.6381834 4.03328 -1.3017004 -4.488722 0.04096219 6.802687 -0.17255704 -3.043331 -1.5338408 3.3771389 0.9974078 -6.328838 3.2799864 -2.3045092 -1.2229311 7.919036 -2.745821 -0.60425186 -2.7070303 -5.0354095 -1.9477445 2.22659 -0.6404223 -0.83959097 -1.1704595 1.923728 -9.256835 0.9422697 2.3114285 1.2547787 2.652298 1.4536846 -3.0837953 7.002921 2.5918708 -0.9655358 8.324534 3.3759344 4.5072284 5.1146064 2.0595832 -1.8895508 3.9419372 -1.893742 -2.8161094 1.9097431 -11.3458605 -4.191773 -3.7201588 -7.292625 1.4027994 6.5729227 -4.150701 1.8565414 -3.6268818 0.9441874 7.7032127 2.7658005 -0.8389235 -2.811951 -0.12604223 -3.5652163 0.5362205 2.093916 -0.9543536 0.6246823 -6.8753047 -4.776574 0.3373103 -1.968744 -2.5825586 4.9993167 -0.7865248 -4.4165845 2.6507936 2.0678904 5.1664515 5.7078986 -1.0178009 -3.4095058 0.9568141 2.805763 -3.482593 0.06332738 -5.679486 -1.0301206 -1.4918878 -6.904991 3.8140461 -6.1213083 -1.8150392 -3.3318703 1.3048447 0.24806942 5.3629956 1.4561808 -0.79856104 1.758681 7.3791223 9.274016 -4.4359226 4.0058756 3.9180617 -0.39955705 -1.1252279 -4.6366644 -7.3310175 -3.728173 6.0260625 3.2618227 -2.0605402 4.4519215 -1.18091 2.7806005 0.06932578 0.7743026 0.75031734 4.799002 -3.0820582 2.4725873 -2.1723585 1.0653356 2.327843 0.10531935 2.4428194	3-nitroso-2-phenylimidazo[1,2-a]pyridine is a member of the class of imidazopyridines that is imidazo[1,2-a]pyridine substituted at positions 2 and 3 by phenyl and nitroso groups respectively. It is a nitroso compound and an imidazopyridine.
2435	-1.2346898 5.0817976 -3.5220938 -2.4817693 1.8215168 -2.2736359 -6.0591273 3.6634982 -2.4343357 1.9707018 3.3358414 -4.993844 -0.10808916 6.057481 2.8678107 0.17985652 1.7332095 1.5035746 -7.3567204 2.7702565 -7.134455 -0.68414044 -2.4223874 -4.2191315 -2.921569 0.12658253 -2.014679 4.404423 -0.12700868 -1.8613067 1.2808206 1.8129189 4.3240237 3.2903702 2.228472 2.558123 1.5427989 1.2453527 2.2313554 -2.6103287 -1.055878 0.08868365 -1.5589168 -2.1541831 -1.0241729 -1.844134 6.18968 -3.270575 -0.4701393 2.451744 4.556427 -1.0029669 4.375603 4.8137503 -0.41834965 -0.26361036 -0.6862058 -1.0963303 -5.245151 -1.2806784 0.58412504 0.47427416 1.0163248 0.54482853 -1.8375356 0.54037225 -0.38794386 1.2669199 -1.3300114 2.3591402 0.0906381 1.0805699 -3.5469148 -2.1745627 -1.5485504 0.9893983 -2.7020156 4.426492 8.576796 3.8508897 1.2646861 -2.8386102 2.1078897 2.7806273 -1.2567579 -0.95099056 1.771488 -1.9021361 7.374423 -3.9045675 -2.1625693 -5.2918963 -1.116724 -0.789376 -1.2763628 3.078688 -1.2885814 -1.676478 -2.4406319 0.9986349 -0.7443199 -4.506946 -5.9787025 -3.194055 4.8107357 0.003444776 0.45317522 -1.2876973 -0.48385358 4.910344 -4.304594 -1.8010151 -2.9428341 -2.6707962 6.229688 -4.786858 1.6147077 2.1741056 4.946333 5.122361 2.8816628 -2.7661068 -8.449386 -2.543849 8.706778 -4.3941402 10.086025 2.3639865 -0.65181506 3.9686189 3.1082156 -0.4111914 -8.276823 3.8781154 8.882727 2.767452 0.8243103 -5.9443574 3.6541967 6.922638 -0.46338558 -2.4568007 1.0226483 6.415836 4.0946164 -4.0305614 -2.9943912 4.699054 -7.8477807 -0.1345093 4.483434 -1.7167542 -10.072434 0.25927946 -0.7339994 -4.8121524 4.7429233 0.22364251 0.4614805 -5.4594736 1.1215003 -1.0530419 -8.696445 -0.816431 3.2419946 -5.092659 6.953774 2.1646914 -0.15716572 -3.2666476 -1.9361944 -4.299439 7.7259564 -4.878146 4.7051234 -3.2496605 -0.9456719 -1.2640599 -0.60407656 3.1217105 3.477586 -0.074065834 0.25876838 -1.9891229 6.529977 -1.0334542 -3.6210608 2.5747728 -1.4642231 -1.4866531 9.1980295 -1.7314248 -0.58422077 -2.6559093 -5.214977 -2.047779 -0.36933845 -3.2520516 0.10639542 -2.0325248 4.037834 -6.421342 3.7609584 3.7609277 -0.7070629 3.9869819 -0.7931329 -2.2090514 4.885201 3.9360874 -2.2707853 8.401582 4.278463 6.1920934 6.5016646 3.044386 0.5369767 0.8390171 -4.1863475 -0.5620217 4.641931 -11.885379 -5.942143 -2.486731 -4.537373 -0.7110723 7.4965982 -6.7002773 3.6957107 -4.454477 -3.5523543 5.246406 3.2325306 -2.8682601 0.12371327 2.2655628 -0.66228753 1.6180742 3.4855573 0.35713297 2.5842702 -8.465857 -5.1614876 0.9474592 -0.029292494 -1.5456738 5.436249 1.3636417 -3.376876 1.2903564 2.957508 3.1889677 7.2770796 -0.46685255 -5.2535715 1.7186303 4.283747 -7.578831 1.2958018 -5.2257867 -3.483185 -1.0277121 -4.7255836 4.9371386 -7.827707 -0.19682866 -2.8818939 1.2958636 2.3203945 4.2234454 2.5829232 -0.18625286 2.4937081 6.3767295 10.319294 -6.337571 3.2446022 2.2081766 -1.6453489 -0.6580813 -5.6366143 -6.43929 -3.5497022 4.1256022 3.2417333 -4.7125335 0.85580385 -2.7710767 2.0579238 -3.9409316 2.2399445 0.09512448 4.980483 -3.8266702 1.5446802 -3.443433 1.6123899 2.192969 -0.1961451 0.13878226	Brimonidine is a quinoxaline derivative, a secondary amine and a member of imidazoles. It has a role as an adrenergic agonist, an antihypertensive agent and an alpha-adrenergic agonist.
7057923	2.251689 2.2138321 1.661257 -5.814779 -0.5730373 -4.6644115 -1.2597725 4.9521136 -3.2401066 2.5965075 3.1101482 -5.0481663 0.28769937 -3.523564 -2.7529385 -4.920552 -1.2992644 2.9544966 -4.9310403 -0.24165314 -5.350553 -3.8574858 -1.8692279 -9.514256 -1.2496397 6.304882 1.8177629 5.4944677 -3.5456564 -4.923278 -1.8750383 -5.7566204 0.68557 4.9651613 3.889299 3.4200134 -2.84297 10.280413 -1.254903 8.119322 -2.9994054 -6.1310606 0.8629973 -0.78411305 -7.3294163 0.9149941 -1.9727619 1.6349313 -1.9645686 3.4003801 6.0359707 2.1026745 4.8573217 5.6974473 4.0220704 -3.7548094 2.151668 -2.3717942 -0.060527295 -1.2164767 -0.26136613 -6.480098 -0.1249351 6.6738563 3.174234 0.2718446 0.39234585 -0.9785303 3.3021138 -2.2199268 1.2738289 0.44793338 -3.8836255 2.1362748 -3.5274608 -1.0902051 -1.1250616 1.8445674 0.037094094 1.0922408 -4.3568115 -4.476514 -0.785972 3.3242965 1.841579 -0.25520405 0.6713135 4.5251317 4.866083 -2.6002598 0.47851974 5.923871 2.6294143 0.26833898 -0.8677715 -0.38211578 1.5684375 -0.63967884 2.2074752 4.040101 3.9229944 1.9320759 -3.8118124 -1.8674395 -7.4557433 3.082128 0.83337605 -0.75103974 3.086179 5.6329517 -3.0846357 3.9614336 -5.8218493 -0.31227094 1.3666716 -0.56194645 1.3898909 0.9000943 3.6272693 6.1949687 8.7013445 0.9386015 -5.2084374 -1.3886694 1.2565088 -8.716288 4.369236 6.9494076 1.457757 3.0368226 7.7592525 -5.4063487 -2.8099468 1.9907956 4.147084 -0.7138451 3.72255 0.91320336 10.971235 -0.9780097 -3.9181504 0.8728981 0.41258264 5.3266306 7.93358 -10.319717 -2.893973 7.1961913 -4.1647496 1.4234762 2.1701865 0.23054135 -5.6158686 0.20901318 -3.1394606 2.284129 5.5836053 6.4273424 9.31015 0.093935244 -8.931352 2.4255717 -3.3528423 -5.901639 4.673794 -2.2532322 3.7218926 6.34478 -4.026649 5.4805546 2.1819398 4.623934 -0.37053704 0.9463502 -0.8160526 -1.246387 8.610063 3.781209 -6.4168253 -9.343277 3.4404988 0.6119776 -3.6604147 1.857031 4.61417 2.2266917 -2.9696126 1.724387 3.096273 7.2852697 4.0451674 9.46776 -2.16764 -0.10801369 -3.7925458 1.3024184 1.2916331 5.5277677 3.070093 -0.60352516 -7.2424955 -0.86691207 3.0562522 4.637238 0.10407203 -5.8907585 1.6590786 1.5080304 0.99973136 1.6053604 -3.1360955 -0.6646552 2.7562406 -6.2195516 2.4002295 -2.4834402 -6.95583 -2.9516773 5.6797833 -1.01596 -1.5274868 3.7192492 -4.724285 4.0712276 -12.567099 0.5894947 -1.3271763 0.9446515 -5.882694 4.140459 -0.86650234 1.351816 -5.344997 -3.3033247 1.4026196 0.6707215 8.664347 -0.6843257 -1.7933757 1.731703 1.2507881 -2.0266895 0.55068904 -2.2030983 3.0580451 0.38631606 2.045891 0.18947086 -3.0588772 3.8810673 5.8768578 -0.3568699 -1.976318 1.8718194 0.16993186 -1.2138417 5.409761 -5.297934 -4.079933 -4.4931245 2.2155735 -5.2253885 0.9943838 -2.5913734 2.5432317 0.92181885 -0.29635537 -4.7230062 5.572531 -3.10108 -4.8510146 -0.7379202 5.037504 4.5401716 0.764295 6.466221 -0.97566605 -3.0644534 1.5631481 -3.406151 -4.5213346 -0.70276695 -2.235313 -3.9543827 6.0927787 1.8077073 1.508849 -0.61323243 4.3563943 2.6206942 9.134189 2.3540123 4.0028043 -0.22224705 1.4209254 -5.445716 3.4512 -0.22508821 5.577389 4.006638	Tetradecanedioate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of tetradecanedioic acid; major species at pH 7.3. It has a role as a human metabolite. It is a dicarboxylic acid dianion and a saturated dicarboxylic acid dianion(2-). It is a conjugate base of a tetradecanedioic acid.
70678975	3.181283 12.293429 -0.15697268 -0.78394055 0.98843247 -17.637587 1.8947637 7.544436 12.865612 4.1992273 6.0747705 -7.370467 -5.6152606 13.043947 3.001769 -3.1250632 6.4664283 -3.819513 -24.903543 12.074713 -9.922978 -17.079245 -12.560609 -4.7721605 -10.392027 0.9410225 0.6026448 10.801837 -1.7375284 -10.54072 0.30836138 -1.559791 3.3687878 9.912436 16.648195 3.6851065 0.36868837 10.2067795 -2.550938 -1.681722 -7.9521313 6.2661066 0.40745628 -5.5156255 -7.390676 1.0114492 3.573185 2.456595 0.6281222 8.833029 13.243244 -5.976506 9.192148 4.9966865 13.707519 -4.7036543 -3.5272794 0.8586235 -8.686467 -3.0848174 4.6438227 -3.8154373 3.884748 7.2432075 -6.224831 1.5524187 4.3623853 5.4364448 4.2703943 -5.6446443 2.2677698 5.033559 -14.922285 3.5703082 -0.7463841 -3.7599592 -17.959549 9.738496 5.092112 5.363846 -9.023135 -10.170157 -1.1733447 3.813731 -0.03427297 -3.528677 11.835626 3.811565 10.0510435 -6.371757 -3.8234525 1.6223264 2.2964516 3.3638473 -7.637882 1.7769015 11.497585 -0.36611533 3.2764623 -2.98924 6.9785075 -0.14708677 -14.543012 -1.8504133 7.1625957 0.00020955317 0.07084209 -5.0791326 1.8633403 11.447551 -11.263616 -0.3399026 -0.4593174 -0.47903028 15.437318 -4.885814 -0.85827255 0.88673854 10.873158 6.990638 11.595927 0.59571236 -17.234154 -3.6723604 9.549893 -19.502163 20.161661 9.634295 -5.3994827 12.686345 4.9092326 4.123946 -18.122864 15.934288 22.411062 2.79576 11.304591 -0.31517723 16.824923 17.035261 -0.83449244 -3.6279259 -1.0076833 6.9686007 22.229055 -8.261562 -4.22117 20.830204 -13.524285 0.563541 9.774275 5.019119 -19.745869 -0.09557401 -0.30698785 3.287948 17.25833 12.12169 14.7957535 -7.3686194 -14.260716 1.4232893 -18.26919 -2.2906706 4.894681 -8.736034 23.875242 9.352847 -15.124904 -2.392246 8.605056 10.262983 9.558047 -3.8896427 -2.3296764 -3.9802597 16.673473 11.920196 4.548974 2.244576 -6.165048 2.6247606 -7.538146 -0.65308285 3.1139991 -4.6753564 -0.29696664 -3.435793 1.9669013 -2.4000041 8.757744 8.111743 2.987283 0.78155494 -3.84376 5.513493 2.2467449 -3.055955 -3.5198379 2.0893483 -4.533075 -6.419246 6.6022778 13.434728 6.9372826 4.6103177 0.6726123 -3.1375887 5.1176267 9.598303 3.9494753 -0.6588036 -5.89927 2.7873957 -4.3081517 6.332062 0.13701981 3.6134298 5.076645 -4.079602 -3.9804578 -5.9846916 -5.1483097 5.083499 -7.1818695 -10.859232 -6.2296877 -1.9031622 2.1691146 -1.3821006 0.017838523 6.4169083 1.0405959 0.42101228 -3.3980527 -0.5871048 10.483767 -2.084111 -7.491836 -5.9754286 1.5344194 -4.5869555 -4.6488204 -4.487017 8.500696 -0.71502703 3.8292413 -3.2622108 -1.8915073 -2.6533306 5.92609 5.63167 -0.005901456 3.4279938 2.03538 8.95269 0.68133754 -14.440412 -4.433364 0.9592105 -3.876377 -3.3260453 -2.0706847 -0.47801185 1.2440273 -3.6789732 3.374753 2.253202 6.063689 -2.3500216 2.3156428 2.4254985 5.4437246 -3.0602062 14.852225 8.475218 1.3672234 -9.402097 3.5483835 4.994002 1.0039421 -6.9387503 -3.7294493 1.9503796 7.8219547 -11.231921 -4.114851 -5.374751 8.968237 0.4894097 4.14612 -6.3048215 17.24922 -6.7562723 2.122846 -13.454541 -6.130964 0.54431486 4.37381 6.6747146	DTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose(2-) is a dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose.
16736469	5.470134 9.127458 -3.7086525 -1.5744708 -5.769722 -10.834187 -9.0288925 -2.029252 8.102478 10.010541 7.561841 -7.280077 -5.083658 19.631939 5.397123 1.8924032 15.456968 -3.1510537 -17.427572 12.535334 -6.9366255 -17.004782 -15.066014 0.27409375 -12.228452 0.12884676 -1.8649635 18.941736 1.197027 -6.966978 3.6732838 -0.863268 0.28218544 8.490245 16.120176 0.7654176 -2.5744255 9.241463 -7.4431305 -1.9482886 -10.408185 6.5705924 14.192388 -1.7463838 1.5634917 -6.2584696 4.4382434 -4.2111745 -4.9290295 9.370222 11.17585 -8.948545 8.3369 -0.4122749 4.992573 9.202129 -2.6802528 8.4857855 -4.7545776 -0.29611385 9.379276 -9.371833 -7.0470576 14.523118 -4.417547 -4.056615 4.731467 8.448136 1.5292697 -5.201305 -5.568616 1.2596004 -7.3513784 0.72270226 7.066395 -7.496613 -7.693414 19.050116 7.1701627 8.600266 -6.7754755 -5.7363334 0.78252345 9.544167 3.3273275 -10.503405 6.74145 -5.9196715 19.137165 -8.466468 3.1934009 -1.6517085 -3.685936 1.2258208 -7.2696795 5.5554967 1.0491276 1.7965621 -5.4711127 -4.884409 2.8228471 -12.88702 -14.590252 -1.9081523 13.241696 6.4318857 -5.7712812 -11.93591 -5.686137 10.178152 -12.165741 4.0520506 6.104354 0.29264855 15.471934 -7.4397936 -3.1638727 -1.3052672 9.8882885 8.20962 5.6544805 3.286586 -9.162451 -4.2645345 12.48453 -19.222425 14.693521 7.3718166 -9.003489 11.639576 3.8791127 4.593283 -14.106699 6.134498 18.63966 7.144016 9.143015 3.181431 11.011529 14.488806 -5.976017 0.58727694 -0.59117544 4.93976 6.1736093 -5.6918135 -8.634941 9.33983 -7.0056577 -0.8924462 0.041012496 -1.3974845 -10.60893 2.7557218 3.5279398 1.5137616 12.434351 5.502966 9.450283 -5.4925494 -11.824054 2.110217 -9.902571 -2.8830137 -8.368811 -4.163192 19.021812 4.1040483 -11.63556 -5.4199004 3.575736 7.095864 5.1125536 -0.16566151 -3.292051 -2.899015 2.7255301 10.894595 -2.5514493 6.1794715 -5.4745607 6.9815755 -14.152716 -3.0412023 5.281485 -1.4016756 -4.5597243 1.1409284 4.331542 1.8279905 9.1727295 5.6695986 6.409872 -2.9158778 2.5141747 3.8390613 10.149983 -1.2566926 2.1208816 5.423552 3.0704386 -2.59744 6.8883324 13.0014715 8.986234 7.3795967 4.9562545 -2.174572 2.9285398 9.9799385 2.1003666 -1.1284598 -6.670898 -8.6021185 1.2234384 4.3213987 0.2465998 -4.391977 -3.3592534 -0.30475786 5.8903728 -10.108361 -4.062163 2.4449422 0.09260295 -12.712889 -3.0993295 1.4453214 3.449137 1.9692699 1.7847722 1.1263802 9.3944435 -2.00382 1.2796652 4.359685 4.2846446 1.4664265 -4.733229 -11.545841 -7.352158 -5.322994 -8.528947 4.119231 -2.815631 -4.0225534 1.3867073 4.315732 -4.690507 -8.995867 4.502229 2.7813182 -2.971064 3.7679682 0.25504115 9.075082 5.817047 -7.6640077 1.6568923 2.3146737 -10.56968 -1.1507831 -5.4391255 1.4577286 -7.0333004 -8.652646 1.9286401 -0.8073598 6.1245236 -0.19502312 1.6704001 -1.6171837 -4.668056 9.568958 13.666238 -0.8813011 -1.3975705 -1.0983288 -2.1690621 -5.8553715 -13.766004 -6.748743 -1.568547 5.9473457 3.8697307 -12.934251 -13.435557 -1.5946815 12.072121 4.324604 1.8336256 -4.6035843 20.945286 1.5850252 -1.9637946 -16.832386 2.8728454 -6.6681323 2.4953623 9.978972	Elaeodendroside U is a cardenolide glycoside that is carda-4,20(22)-dienolide substituted by hydroxy groups at positions 2 and 14, an oxo group at position 12 and a (4-deoxy-3-O-methyl-alpha-L-erythro-pentopyranosyl)oxy moiety at position 3 (the 2alpha,3beta stereoisomer). Isolated from from wood of Elaeodendron tangenala, it exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside and a monosaccharide derivative.
3742	-1.7325025 2.9962034 -1.2444106 -21.670422 -2.614456 -9.879549 1.8533517 12.854274 -6.663909 1.8601636 7.3456736 -8.071034 1.1912688 1.2521505 6.932842 -11.482269 5.3358984 -2.4317658 -20.594967 15.881272 -10.139257 -23.220905 -11.525369 -15.258993 3.434084 2.4180028 10.204526 6.766723 -0.63030577 -12.928945 6.2522345 -6.9401855 0.5675102 8.980622 4.3201666 14.409483 2.946048 12.901208 2.4629307 9.689796 -8.790871 -3.885853 -5.8653884 -7.460857 4.843856 7.504357 9.720242 -5.6532693 -6.6815953 14.765371 16.507975 4.646584 6.976542 15.603811 4.3501086 2.0528371 6.817851 1.3600409 -4.189099 -4.8230505 3.6827493 -4.805876 6.2759347 2.70453 -9.564876 12.743485 8.31655 -1.0927399 -6.1720686 9.286839 7.83142 -2.7475166 -20.076168 -3.6888201 -14.571375 -5.337094 -6.3809624 0.18019515 16.722761 12.990763 -14.844759 -5.6972933 -6.669021 4.0574026 14.266732 -6.152996 1.7646716 4.767276 11.367441 5.1827493 -6.6995015 4.184437 -4.83236 10.837474 -0.9036073 7.637198 7.8264303 -0.19145533 -4.8037724 5.6446457 13.053422 -7.789406 -13.013068 -7.3038154 -4.4452286 -5.3528748 -3.087924 1.2164652 -1.1884267 3.0479007 -8.089068 -2.085743 -11.561931 3.9756925 3.7440004 -6.085286 5.57807 12.240148 -2.509137 15.009645 8.520643 -6.2658963 -4.6769805 -0.34096384 6.9392643 -10.232514 14.164933 7.9501557 -6.6484113 6.0228705 20.239017 1.7649604 -25.753035 19.615587 17.568348 5.0682425 -4.3885307 -11.198957 24.67467 10.641082 -6.86211 -6.325039 -8.976027 5.504777 15.826356 -24.848064 -1.4191045 10.944959 -11.140993 0.4861827 5.306594 -3.5925474 -16.620287 7.712401 -2.5346293 -7.7371798 20.242046 2.405989 -0.5931508 -8.245315 -12.028042 -1.5336542 -11.315563 -6.6421947 13.205998 -13.496301 19.055038 13.024615 -9.080895 -1.6445793 2.0673602 4.9934278 14.543366 -3.6685593 -1.0983676 -2.029737 17.929834 10.056126 -15.333253 -5.694601 11.252762 -5.265715 -6.255274 8.062993 1.54513 -2.2029727 -8.968454 16.688395 -1.9019563 1.6873444 8.120417 4.341747 0.47304708 1.1638 -9.7425785 -8.2791815 4.210767 0.209283 3.1325684 -0.23219714 -6.2775354 -19.411484 3.9680588 9.329117 -11.335836 -5.938737 4.3572974 5.4516625 2.7940893 8.022896 0.7112007 12.081009 7.136101 9.193618 11.90952 -0.1160268 -13.789598 6.284665 1.4001441 4.149463 3.162116 8.923153 -15.20017 10.169322 -12.597294 0.15620357 12.324397 2.7590268 3.0976834 -2.5112307 1.0803955 10.938646 -8.690417 -7.9291787 5.0525894 2.2229207 -3.2138054 -0.5008556 -3.980529 1.7416682 6.780015 0.76620185 -7.3138127 -7.0543957 11.376434 -2.54637 7.804697 0.893553 -11.364371 4.6094413 7.50832 10.292695 11.058391 4.785391 -14.629973 -7.3532896 12.441204 -11.342065 15.584191 -7.2691627 -2.1629207 -14.336936 6.3293095 -3.109156 -0.9914546 5.8195553 11.048049 9.29422 12.637189 -0.571841 7.204153 0.8781139 8.012467 14.050325 13.900375 -9.767272 -3.3812237 3.2131262 1.4922023 2.1154358 -15.8089 -0.07976845 -7.5449486 5.646456 14.08308 -4.9771175 8.106729 6.220945 7.4554405 -2.7500973 15.956482 -9.438782 10.484184 -8.500571 -1.1301868 -18.582006 5.3907914 6.690986 15.1511 9.486695	Ioxaglic acid is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an acetyl(methyl)amino group at the 5-position. It has a role as a radioopaque medium. It is an organoiodine compound, a benzenedicarboxamide and a member of benzoic acids.
11658901	-1.0455282 5.8402996 3.2570133 -1.6617256 0.20207494 -10.672214 -0.19679989 -0.11795476 5.1466646 2.1197433 0.8020288 -3.584153 -5.501302 3.2737849 1.9742045 -0.6624532 2.2003849 -3.6246617 -13.601564 5.9757447 -3.8683481 -7.7477713 -5.14923 -3.9743607 -5.1737432 1.3575212 1.2347137 2.949134 0.27967978 -3.7146766 1.391362 -1.7292229 0.054267555 4.78852 9.3416395 1.8304274 -2.5439208 6.2463117 0.3743491 0.15450029 -5.918185 0.43771344 -1.3961678 -0.0465955 -2.2950945 0.6270771 -0.35603583 4.308984 -0.43509573 11.727292 3.9251106 -0.13635592 4.9527836 -0.16164006 7.062135 -0.016635343 -0.516922 4.9868574 -1.5885437 -2.1882107 1.3791525 -5.58846 2.3130803 4.1617346 -2.0916307 -0.7384553 2.7234066 0.96331537 -0.75177586 -3.1282861 0.38664654 3.4927244 -4.0376544 2.4688466 -0.67472094 -2.4408085 -7.217552 6.6994658 -0.6456055 1.8965197 -4.6593237 -3.6919556 -1.4934661 1.7014358 2.8988848 -1.3249149 5.985781 2.8104708 6.3031726 -2.3444881 -0.30498788 -1.0556883 -0.25293702 0.35286582 0.27057648 -1.2143658 3.340729 2.1745615 -0.17636253 -0.86296004 5.3003597 0.17976674 -6.956988 -1.4525275 3.8575575 1.733007 -1.0671586 3.0563076 0.9353303 2.0655274 -3.6285093 1.4360985 1.048364 -2.1609366 7.766007 -4.6435213 -3.8388283 3.039374 5.2127323 4.055432 5.6503158 2.38262 -7.5937986 -1.8178959 2.4687185 -9.684086 7.5226293 5.582673 -6.5605893 4.329402 0.7676056 1.9357103 -5.778099 7.065098 11.464703 1.7700627 2.240563 -0.89148283 9.671761 5.7194557 -5.7001824 0.012355447 2.022586 2.670855 12.771854 -5.8240213 -4.1229224 8.904034 -6.9996133 2.1390944 5.545423 1.7871072 -6.0317764 2.3032608 -0.6998754 3.7863736 9.507185 6.4935913 10.991041 -2.6676931 -9.062614 0.45906404 -3.7499332 -1.8868058 4.186791 -0.9628292 15.24918 2.865937 -4.446044 1.9568365 4.1999073 6.3891215 4.072663 -2.7065573 -2.1231194 0.9342291 8.379359 6.8983912 -2.733056 -2.7238898 -5.2650437 0.5229559 -6.312093 0.7405857 1.8596653 -1.3566667 2.3806503 -3.2437806 2.19727 0.2788155 3.9855356 4.6067214 0.30716634 2.9650214 0.35550356 4.1525226 1.4544215 1.5206872 1.1693184 0.63072306 0.382679 -0.3612983 3.434179 6.818377 3.211817 -1.6541934 -2.303817 -0.31914565 -0.26229727 4.216559 1.615445 -0.95262295 -3.7136025 -2.5760746 -3.4294376 4.1437535 -1.8597193 0.61637485 4.409128 -4.642584 -1.3705381 -0.13618827 0.34626162 5.8855166 -4.483783 -4.754561 -5.261397 2.3844721 1.5467553 2.313841 0.9873462 1.8052754 1.1000384 0.0009559095 -0.49598193 -0.79784536 6.861394 0.50148475 -7.876726 -3.5152001 -1.5012218 -1.8831972 0.2170808 -1.876766 6.976505 1.9314957 -1.0085042 -3.3651838 -0.93434244 0.6666588 2.6865077 2.434393 -2.5943813 2.8533943 3.957515 2.2173896 1.2924094 -8.333935 -3.9819722 2.132413 -3.0948682 -3.8666086 2.219281 -0.52312523 1.7832999 -2.2775457 4.317803 1.1119838 5.2516146 -2.14629 0.32635748 1.0258307 -1.1939664 -0.13133241 9.18136 9.936288 -0.71374017 -4.560341 3.9875224 2.814175 0.32687336 -1.4981092 0.5589618 -0.4192733 7.1202226 -4.2643046 -2.9318793 -1.6247573 6.8611827 2.2006488 2.607659 -2.5820966 10.421681 -2.0311682 2.5153763 -8.508185 -1.4646444 -1.8150254 4.777379 3.0157497	1-O-(D-glucosyl)glycerol is a glucosylglycerol consisting of a D-glucosyl residue attached at position 1 of glycerol via a glycosidic bond. It is a glucosylglycerol and a D-glucoside.
5258	-0.17165233 2.5560431 0.72344327 -2.9075902 -0.39115387 -4.0647554 -3.2444246 2.5285897 -3.3758996 2.1969903 2.4563055 -2.291806 0.6408607 1.3222686 0.7149003 -3.221422 0.38578045 1.037522 -3.4964569 1.3293395 -3.8724926 -1.379767 -1.041005 -4.5053687 -0.08781389 1.0873014 0.34286052 3.3473816 -1.3894613 -3.452353 -2.6227908 -2.7990491 0.94676304 1.497983 0.48168087 2.4011786 1.4972157 2.7053947 -0.35626763 3.3601463 -2.7175193 -0.8113261 2.1651168 -1.3125218 -3.467701 -0.26640683 2.67042 -1.0696856 -1.8508719 1.0165254 4.638706 0.9125768 2.1104047 2.7154593 -0.5300859 -0.87612903 -0.03457953 -3.1663752 -2.4596384 0.30332708 0.28571677 -1.1568859 -0.25198424 1.6284622 0.49470806 1.7023104 -0.8187908 -0.7806345 0.7864291 -0.04309172 0.3905938 2.3147154 -2.8505483 0.34861743 -2.0686493 -1.1946447 -1.3597071 1.759946 0.86286604 2.6757464 0.33431304 -2.929291 0.30162174 0.22348845 -1.1207054 -0.87202 0.80754614 0.5555346 2.3815856 -0.06757134 -0.22609621 -1.0361118 0.016024884 0.46074563 -0.2990734 0.670178 0.10563375 -0.06621104 -2.8223915 -0.16907886 -0.10135904 -0.8163433 -2.3499022 -2.307066 -0.9633326 0.9073782 0.56582946 -2.4738657 1.686751 1.3026161 -1.4221003 -1.648421 -3.719632 -1.2090966 2.263684 -1.4770011 3.0948596 -0.023010485 0.44469857 2.9239442 2.7233348 -0.92774993 -3.1359496 -1.0117584 3.0679111 -4.4055 1.8535095 3.805573 1.3352395 0.01962024 4.0187464 -0.73219216 -3.0674527 0.48362565 2.7837865 1.2594529 -0.4846198 -2.6021605 3.1813374 0.93644655 -1.8506125 0.5156777 0.45971692 3.148977 6.2047925 -4.764359 -0.65628934 1.5950286 -2.5756667 1.6747516 4.553797 -2.8878667 -6.537392 -0.03117697 -1.3365414 0.39570192 2.6739125 0.7428997 2.4992247 -2.9539406 -3.2564445 0.78860706 -1.7218096 -2.8460288 2.8759012 -2.1665504 4.9605784 2.3547833 -2.0855925 0.34554827 0.36095914 0.013110235 2.3719082 0.44420704 1.8589644 -2.3315496 4.0311065 0.5812635 -3.982987 -3.1650233 5.4257946 -0.039648484 -3.4581044 0.29622138 2.563413 0.8540868 -3.964728 2.0422797 -0.39826262 1.6164556 4.622199 1.8225409 -0.75610626 -1.5575747 -3.799394 -0.24382652 2.0970054 1.9742466 0.3775527 -0.87432516 -2.3831012 -4.0759006 1.4604907 3.068349 -0.54660344 -1.2208112 1.3087509 -0.0649784 3.2077465 2.17979 -1.31289 3.0009685 1.1432974 -0.68448853 3.1691704 -1.0332279 -3.8527818 -0.15990448 1.2223357 -1.1950254 1.0606427 -3.0109081 -3.6512573 0.40751463 -5.928522 0.26977718 2.8943756 -0.23805809 -1.5396605 -1.1369467 0.46974325 3.6437473 -0.5341644 -0.992294 -0.20296216 -0.15345964 1.1289947 -0.6094543 0.5898588 0.346159 1.0146143 -2.2294188 -1.9601274 -0.52047324 0.92714316 -1.8536338 1.535792 0.5406368 -3.019794 1.7222061 2.5277786 3.1138086 0.81938106 -0.1450027 -1.736214 -0.29215693 3.2914467 -2.8202355 -0.37554488 -3.6577225 0.5418581 -2.1218913 -1.692314 0.8190048 -2.0921483 -0.20788819 -1.1174611 -0.390007 2.035046 1.2642035 -0.27924597 -0.17138346 3.371957 5.1366568 4.550527 -0.32964128 1.9089106 1.7857058 -1.0908413 -0.9411262 -3.3239985 -3.5221603 -3.0766633 1.0444018 3.6408052 -0.4777889 2.8108068 -0.88567114 2.890349 0.009300515 4.626584 1.4056342 3.407106 -1.406184 0.752532 -2.692027 0.5763586 0.23065442 2.6425683 2.4566898	Sodium phenylbutyrate is the organic sodium salt of 4-phenylbutyric acid. A prodrug for phenylacetate, it is used to treat urea cycle disorders. It has a role as a prodrug, an EC 3.5.1.98 (histone deacetylase) inhibitor, a neuroprotective agent and an orphan drug. It contains a 4-phenylbutyrate.
5381273	-0.9279056 5.269415 -1.8970145 -0.4121284 0.6768879 -3.1744063 -3.0388732 4.3818765 3.2790306 0.5459003 1.6417788 -4.4339776 0.78184855 8.322987 1.4937392 -1.1331341 0.19484787 1.1524986 -7.903235 2.0194747 -4.226252 -1.8747252 -2.9388747 -2.5211904 -3.3537884 -1.2420093 -0.8696793 2.366259 0.03234178 -3.1385317 0.4441622 0.81448865 3.2185185 3.7250447 3.8176675 2.9121008 1.4024847 1.8554577 1.2792511 -2.23482 1.5903509 -0.115036294 -1.987693 -2.3616374 -2.5121317 -0.17655706 2.8440025 0.29087254 0.92403424 0.37597442 3.6886 -1.5323482 0.81509376 3.4899013 0.18918738 -2.8382509 0.9890587 -3.6969244 -3.1390548 -0.69635725 -2.470936 1.0788294 1.4260163 1.1913472 -3.011183 0.32227802 -1.0710673 3.504871 -0.8720326 1.8344918 0.183615 0.07678321 -3.113524 -2.4266808 -1.8425751 0.47444648 -3.14801 3.4203153 4.447306 3.882709 -0.07099107 -3.5953422 3.7569335 3.2497067 -2.5979667 1.136639 2.662852 1.1697462 2.2046883 -4.435673 -2.8591027 -2.1563892 1.1061621 -0.17782499 -1.2219362 1.3544514 0.15369931 -1.3996695 -1.5174237 0.29531524 -1.6967347 -1.1913216 -4.288886 -1.0057228 4.05188 -1.6171496 2.6896875 0.47874385 -1.0347568 3.3195934 -2.3580894 -2.1028397 -2.5431755 -3.6660104 4.55562 -1.3502425 2.8843722 0.70376736 3.468677 4.4601593 3.2418892 -1.5547045 -8.28282 -2.914701 5.053732 -1.3148022 8.099981 0.601386 1.127572 3.3698251 3.2223792 0.23159036 -6.267683 2.7958245 8.506881 0.95656914 1.5907947 -2.3147779 4.7623014 7.126308 1.2485875 -3.0420527 1.2200409 5.6452875 4.647092 -0.46021402 -1.7065111 4.411846 -5.636198 -0.63034385 3.819188 0.9366114 -10.922094 -0.54129624 -1.4147242 -3.005808 5.2695036 0.82096744 1.2081918 -5.594185 0.6741874 1.0734488 -7.041997 -1.4739175 2.1310444 -5.912841 6.2991285 2.2262223 -0.16084796 -1.14349 -1.0944008 -3.6900594 4.998 -4.1844215 3.1089818 -1.3735764 1.8580397 -1.2410185 2.1670146 3.536854 1.0533993 -1.9570179 0.76001376 -1.5203645 5.244023 -3.5843809 -2.7191465 2.5832462 0.013838276 -3.6646583 8.0128 1.1441718 -1.4469347 -3.1345348 -3.0501907 -0.0888215 -1.0944214 -2.718317 -1.2618103 -2.0187922 2.2457912 -4.4307876 2.739206 3.0229435 0.42126527 4.1120515 1.2614069 -3.3010688 4.8823876 1.9362855 1.9757574 5.667606 3.763389 6.693398 4.447393 3.317176 1.6275022 3.7460978 -2.5231707 -0.6243987 0.4081828 -9.795513 -3.5945938 -1.2724328 -4.765516 -2.7476864 3.9120164 -5.6391234 2.0627096 -5.3460817 -2.4374483 3.3203902 0.21253881 -1.384177 -0.7602282 0.791587 1.2941784 0.40973485 3.5575967 0.16139671 2.3883004 -6.0325303 -4.091037 -0.7093917 1.0849593 -1.1653887 3.731175 0.017553493 -0.08193265 -0.35187435 3.998573 1.3017557 2.8264399 0.69366163 -2.5955741 1.3830464 1.6763316 -5.232743 0.35646075 -3.0925539 -1.490993 -2.8409538 -4.5289392 4.1020303 -4.2479076 0.39596778 -1.0949156 0.27119938 0.64935875 1.0653745 1.7265296 1.839484 0.8867779 3.2434256 5.2464166 -2.1293273 2.9397614 0.3332807 -0.69582415 -2.120932 -2.0215876 -2.793204 -0.7283308 2.291118 2.1170855 -2.9360535 -0.49284303 -0.6521418 2.0667021 -2.5286295 1.0801648 0.19472384 3.7223256 -2.3518023 0.08013163 -1.4812626 0.46348786 1.1734312 -0.029722765 0.46080464	1,6-didemethyltoxoflavin is a pyrimidotriazine that is 5,6,7,8-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It is a pyrimidotriazine and a carbonyl compound.
86583474	9.269699 20.129498 6.997975 -11.980855 8.07279 -25.46184 -4.943491 18.867153 1.9119729 14.592732 18.567543 -18.912056 -1.3660563 5.9192457 4.1886587 -13.019063 2.7342174 1.3488362 -34.32034 10.828682 -25.040247 -19.844835 -17.882378 -22.883127 -17.923317 11.229325 4.292188 21.648594 -11.445727 -17.560081 -0.278119 -5.260346 0.75856566 18.065762 22.059853 11.024656 0.29174155 25.400284 -2.2553983 9.329287 -14.603776 -5.839129 -4.0914855 -9.098234 -22.528513 0.61475843 6.8774247 1.4669366 -3.5768564 11.189539 25.492785 0.71740746 16.011873 12.959173 20.505869 -9.832315 4.7648497 -3.1316302 -8.573232 -13.327129 4.4761605 -18.169724 10.291746 19.830015 0.73575413 0.19147365 7.542192 0.8381313 6.3736544 0.7149979 -0.37774584 5.7859955 -22.000202 10.254229 -3.3833463 2.419609 -18.21877 10.417818 6.5062017 6.758834 -12.6109915 -11.034795 -1.5693961 11.245718 4.033513 -3.478331 15.169945 9.755838 22.597866 -10.791205 -2.8791988 3.204547 8.462301 1.890432 -7.3363204 1.1103618 15.031877 -1.3316103 8.246485 8.172901 12.231485 11.611052 -12.500898 -1.67816 -8.009016 -0.28972185 1.4570062 -0.7468214 8.994945 26.44365 -21.018572 -1.9463103 -16.22753 -2.7458746 15.830009 -0.35788804 -2.7567947 2.1591465 17.238352 17.783556 25.30546 -0.52031654 -28.719194 -0.68242073 12.539302 -30.163174 31.777786 21.66849 -0.8381628 22.350603 19.805984 -4.4773145 -19.498693 20.316702 26.471458 0.20793699 10.178066 1.6890603 33.222668 13.238445 -5.0019627 -5.5269027 3.4462504 18.628317 31.735485 -30.010332 -6.709566 31.182476 -25.410122 3.5720162 15.803809 1.1079309 -25.878342 3.700182 -7.891359 5.9304094 20.500973 25.56091 28.991503 -9.917454 -17.576366 3.8719134 -23.09847 -15.58769 12.493912 -11.256122 29.108082 16.63029 -20.295837 2.7096887 8.979134 17.747784 9.3368025 -6.1406417 -0.40506947 -8.062205 30.09142 12.792696 -6.8112874 -14.900321 2.8482058 0.45596364 -8.8665905 -2.370457 15.517249 3.1790247 -4.2527404 -1.778727 7.10266 5.6766996 15.520606 20.386692 -0.4296828 -3.6047344 -8.081564 4.5410323 2.2396185 0.38402307 0.17145556 -0.6874187 -13.079422 -11.363837 12.944019 19.70523 3.2776165 -0.5653209 3.6863568 -2.700918 13.651332 13.685039 -0.118109584 1.3641192 2.3425915 -1.1554224 -1.7176464 9.994694 -8.043003 6.6269674 17.388361 -2.1005273 -4.6380234 -5.3208585 -11.721753 9.288667 -26.581732 -9.289443 -6.844567 -0.22305584 -3.0442178 2.7429361 -1.6138732 13.970179 -8.895055 -9.306741 3.3877194 1.9946712 24.294827 -4.524706 -3.283153 -3.4361084 6.565597 -1.2745936 1.4251977 -8.729212 14.945701 1.4880991 4.540713 -7.749406 -5.9995933 2.2105808 16.655365 6.899638 5.597202 1.2696054 -2.3826919 6.422552 7.6234155 -22.549175 -8.259509 -5.8409405 0.07383244 -10.624864 -2.9319234 -5.853255 10.961994 -3.1685398 5.7104287 0.023990288 14.160238 -7.46285 -2.8097143 3.085132 14.795723 0.7359965 22.868116 9.503368 -2.3704681 -15.017917 4.748847 0.62172025 -0.9812876 -7.901808 -10.95987 -0.25910944 18.43654 -6.05293 0.18055257 -8.051711 10.631839 -2.0714154 21.719233 2.9527252 17.599937 -7.4081736 5.282616 -22.12447 -0.43249786 8.970156 7.9170833 10.710467	3-methylpalmitoyl-CoA(4-) is a 3-methyl fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-methylpalmitoyl-CoA; major species at pH 7.3. It is a 3-methyl fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-methylpalmitoyl-CoA.
439978	0.5746296 0.29194516 0.88728064 -0.5444901 -2.736338 -3.1737695 1.0771139 2.1338947 -1.1019654 4.132861 0.38976994 -2.1886995 0.9650376 -1.0682606 -0.58552223 -0.83061 4.673955 -0.6115538 -4.2785974 1.3596253 -2.9578288 -3.0517864 0.6883632 -5.6813555 -2.0103233 0.70075476 1.404713 4.185267 -2.8523054 -3.0750654 -1.9410164 -0.17793758 1.6763557 4.350652 1.1276027 3.0158422 1.1134799 3.873055 -0.010030678 5.278012 -2.3548505 -0.45501664 0.8637514 -1.0179542 -3.7322292 0.91837734 1.5917716 -0.029686183 -1.226401 1.7218219 1.8914286 1.50269 2.1929414 2.3429568 2.0173075 2.6768308 0.88717246 0.09013723 0.28043672 -2.3806467 1.7262696 -5.0232124 2.26777 4.54278 -0.4365929 0.47061193 1.4976548 0.1615019 1.9405981 0.49813497 1.2338345 1.500497 -3.9876792 1.4776024 -0.52840793 -0.82361937 -0.82717466 1.174468 1.3801569 0.16232114 -1.3274792 -1.3046305 0.24038807 2.3953252 1.8948765 -1.7443032 0.15567592 3.4730308 2.5894852 0.030577421 -0.13154095 0.71477145 0.6922507 1.8052026 -0.53416306 0.8855147 1.1984905 -0.7224515 0.38808876 1.0654945 1.8685261 1.062624 -1.4911317 -0.80856144 -2.1162243 0.73687226 -1.8797343 2.815016 0.7669587 3.8834355 -1.3653126 0.08854891 -3.510073 -2.670469 -0.9240289 -0.23884328 -0.20025605 2.3324504 1.1995056 2.281104 1.3865646 0.57244337 -1.7809758 -2.1113613 -0.89838964 -2.0912747 2.9930387 3.5035353 -1.1951883 3.7012231 2.7393072 -0.8583765 -3.9820828 2.205071 3.7294145 1.0082083 0.78664917 1.8996418 7.149987 0.42750937 -3.6402338 0.3927722 0.45058644 3.43737 4.543137 -6.947599 -2.8397021 2.939465 -2.1992617 2.2970922 0.34946078 -3.0162315 -3.7519524 2.3851569 -0.9100759 1.7894186 3.258355 3.3714147 5.193815 -0.00091855973 -4.486983 1.2233593 -2.285616 -2.6540556 -1.2082545 -1.6408558 6.4720416 3.97691 -2.7659695 0.6676651 1.8886553 3.675612 1.9590995 2.0353982 0.25910097 -1.2056624 6.584985 4.6529126 -3.4579237 -1.7716197 2.9201956 -2.2385304 -3.549458 1.0130172 2.996286 1.3535041 -2.3641346 1.1121973 0.80091834 1.3812735 3.5591888 3.369151 1.970497 -0.64830494 0.71330816 2.9305205 3.2714913 0.69301224 0.87812996 0.06952261 -3.606463 -1.0056369 1.6647555 3.1505322 -2.2082186 -1.3051705 1.5280747 -0.3539858 1.4187357 1.7602638 1.100709 1.3959118 1.1799769 -1.4422585 3.3247263 0.8225759 -3.9620059 -1.4582427 4.16695 0.10588293 -0.5307819 1.5655105 -3.0494843 3.2847466 -6.03857 -1.613502 -1.9985 3.605288 -0.41441908 0.20704558 2.4494936 2.0364003 -1.6529688 -1.0240519 -0.24144094 1.7297659 3.1558156 -0.2387461 -2.8947873 -1.2595035 0.3884306 0.5960118 -0.8135649 0.5081698 1.2765939 -1.4671602 0.54860616 -0.38005602 -3.2966254 -0.50617206 4.1597543 2.6058984 -0.55221015 1.9268408 -1.5996414 -0.8148827 2.7602887 -2.1347165 -0.960052 -0.51980585 0.55637234 -1.6150686 -0.9237135 -1.713059 0.632568 -0.023389667 2.793619 -2.1693852 2.4516714 -1.1974573 -0.9323983 0.44749016 2.7451785 2.928833 3.0716286 0.8710746 -3.7769885 -0.8523518 -1.966244 -1.140891 -4.057163 0.48777628 -1.6336381 -1.7999009 1.9896352 -1.9142474 0.5763617 -1.7373968 2.8578722 1.6563554 5.7932043 -1.4188503 4.303137 -2.3534708 -1.0576547 -5.13482 0.46122387 2.5795014 5.064418 2.3049836	2-propylmalic acid is a dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a propyl group. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a 2-hydroxy carboxylic acid. It derives from a succinic acid.
8326	-1.0439641 5.198422 -4.816305 -1.6568493 -0.15462367 -3.0324426 -6.596897 -0.79946375 2.8058453 -5.7328796 5.1662154 -3.9799032 -2.3196483 6.9196115 -0.037049897 1.0072181 5.740458 1.8504878 -11.609353 3.4042408 -3.10186 -5.272961 0.89084524 -2.0132613 -0.045413494 -0.7109183 -2.1044722 7.2241993 2.738309 -1.715693 -0.76865584 -4.194104 7.73416 6.5417786 2.0715187 6.315143 2.0890007 -0.14189032 2.2114453 -2.7837844 -2.3498018 -4.1562924 0.32856476 -8.028889 -0.6994748 -2.4645336 4.5130477 -6.2218847 0.9078361 1.2470776 3.224038 1.5031242 6.2027483 4.9702215 1.9781029 5.0834136 -5.7435355 -2.949562 -4.1748266 -1.2717644 0.3658623 1.7715788 -0.5025915 2.961382 -1.0155824 1.5535408 3.6900737 6.376903 -2.9214306 5.2457776 3.0871177 1.9501266 0.5047568 -3.1698685 -0.53059125 -1.6938008 0.13674584 6.177964 10.330561 8.947786 0.12055661 -4.0647035 0.8240323 0.63465214 -1.0216489 -2.1976132 -1.1413331 0.2693032 7.497548 -2.0199325 -0.23290952 -1.9894428 0.15411066 1.1933124 -2.730627 4.256787 -1.651861 3.9136302 -3.9406674 0.7255785 4.390073 -3.9635465 -7.652114 -1.5283691 1.9141967 0.5808331 -0.02061738 1.0408933 0.4176169 0.17594558 -1.6776168 -3.989257 -0.4411376 -3.2404218 2.5012896 -1.5311164 0.7006794 0.75608206 1.2349156 3.0910857 2.859777 -5.0766897 -4.6741095 -2.4267054 3.7393997 -2.2371373 4.9946175 -0.23655148 -1.9768982 1.1687142 2.2467337 -1.8261307 -8.01121 4.488684 9.129347 3.9453943 1.6388649 -0.6740212 2.9812393 5.1064053 1.3557442 -3.1007972 -1.7144787 0.93248284 3.1104233 -5.3302784 -4.1797667 4.4966097 -5.2704835 -4.4095907 4.5196977 -1.6625307 -9.438243 0.70560235 0.9198251 -0.6335264 7.545854 -2.217434 -6.162561 -2.8456721 0.090534136 1.3346965 -4.619651 -2.7358544 2.471163 -4.9506946 10.922121 3.719262 -3.9452834 -2.9349844 -3.634813 0.9852791 6.8949885 -5.3716955 1.0897477 -3.4063413 1.8451056 -4.521895 -0.82998943 2.5782824 1.1996089 1.5122504 -4.1764493 -4.6926775 1.698982 -0.07486535 -6.955049 4.9535108 1.8836899 -1.3260716 4.81535 2.448276 0.24657351 0.17222719 -4.986877 -2.1751828 2.3763785 -6.446382 -1.3040558 -1.4054127 2.252371 -8.4053955 2.1725628 1.531233 1.2743675 1.756494 -1.8553773 -2.9336529 3.878878 -1.9976504 -4.0552506 7.177804 3.8745217 -0.18430525 2.6487422 -0.77630323 -0.44417858 -0.82123923 -2.2577977 1.647613 3.60748 -7.0692234 -2.7003648 1.2590963 -0.6423338 -2.5558403 3.7002938 -11.82948 4.479807 -3.784781 4.8775625 4.250517 5.435851 0.26946673 -0.5038904 0.20252402 2.074663 -0.38394272 -1.9068323 3.5358288 -2.071639 -8.294109 -3.923554 3.122751 -1.4871635 -1.8669739 5.799398 2.0833673 -4.167741 -2.7374294 1.6129333 4.0999417 2.4739163 -2.1404455 -3.2447526 -3.0914185 5.715749 -0.490753 3.5673666 -4.631404 0.4433231 -2.2461832 -0.6776869 2.905598 -4.7081113 -1.3909197 0.3963428 1.1746024 1.1871138 1.8745497 4.3564095 -4.134513 2.1918275 8.563734 7.179924 -3.6857343 2.0953033 5.591735 -2.903569 -1.6605573 -10.757109 -5.071002 -3.666519 5.2798543 1.2240602 0.5233613 0.5024856 -0.9728981 2.569284 -3.1698928 -0.5221691 4.0586424 2.5889902 -4.648199 5.67018 -0.60366964 4.6302876 4.1480813 -1.4106784 2.6540344	Tetrachlorophthalic anhydride is a cyclic dicarboxylic anhydride that is phthalic anhydride chlorinated at the 4-, 5-, 6- and 7-positions. It has a role as a cross-linking reagent and an allergen. It is a cyclic dicarboxylic anhydride and a tetrachlorobenzene. It derives from a phthalic anhydride.
122164880	3.973352 8.2343645 1.5099294 -6.4104505 -2.5658529 -5.6830096 -6.385937 2.553648 -8.703721 6.5989833 10.649407 -5.656985 3.9666378 1.6790121 1.0830177 -3.970473 4.008517 5.312242 -11.251882 2.2246802 -2.5525084 -2.8208337 -0.28858852 -9.581508 -5.0140386 5.9766564 3.0501914 11.351165 -4.8958015 -6.3533983 -0.44883034 -6.3672786 -3.142055 5.2709074 12.317161 6.990411 -0.21628259 8.615889 -1.655317 6.240354 1.0942748 -8.890907 -0.7625474 -1.198757 -8.575676 3.2771406 -0.78859234 1.4232763 -3.1740491 3.5431268 8.297527 4.8678083 7.2519 6.2337694 2.353266 -5.2873607 -0.3738736 0.2513072 0.824913 -4.5483394 0.39828974 -9.10876 -0.93165475 10.891115 3.4508452 1.0004638 2.311894 -0.8835817 4.80264 -9.048647 4.545468 -0.32013142 -5.09611 1.1291056 -2.4861007 3.27147 -3.6405706 7.061365 3.6265883 2.2547593 -4.318673 -0.4836048 2.7482536 9.377275 1.6621745 -1.3591242 -1.8275517 0.5184994 9.288607 -7.302202 1.7877598 3.2850566 6.8841004 -2.5352416 -1.7863503 0.2872339 -0.6084615 0.88006425 1.5284121 3.3200738 4.9126873 0.7640634 -5.1121345 -2.46058 -7.2149644 5.374383 -1.4140382 1.0022241 4.337627 6.6756797 -5.6495624 0.7709323 -11.4184885 -4.328797 -0.6613317 1.5899526 -6.806552 6.2077565 6.1669583 9.184252 13.712293 0.36299905 2.27601 1.0869663 7.63375 -17.011854 8.372889 12.538708 -4.483649 8.102493 9.867194 -7.1780853 -4.05365 1.5001814 7.2265105 -4.5650687 3.2562664 -0.24097106 11.976498 2.6877851 -2.4560366 0.72467345 2.8784094 5.496357 8.166637 -14.672906 -3.4308715 8.662994 -6.938542 -0.7102336 -1.2688476 -2.1004226 -10.307789 2.3102713 -2.3605063 0.7517248 0.5664712 8.405798 12.948275 -2.93117 -10.28809 6.5951514 -0.76025254 -5.933849 8.354381 0.25633544 2.3128662 8.614149 -3.5706544 5.9381223 0.058876425 8.257754 -1.0605232 2.7426121 -1.3717661 1.9329605 11.368716 3.3818405 -6.186549 -7.0058603 1.1574898 2.4865043 -5.814422 0.5989927 7.110895 2.4319851 -4.2663145 -1.3822343 4.343738 7.448334 2.8388247 11.428198 0.20947205 -2.2579868 1.772367 5.2249146 6.011992 4.11726 5.3435764 1.5278836 -0.85001814 1.8317468 2.3724706 0.4080506 3.2368934 -4.624949 0.8429364 -4.0787497 3.630845 -1.9217927 -3.2708352 1.9529356 6.495961 -8.85948 3.714569 -3.7651927 -0.43143672 -6.8823867 5.6597466 -3.630307 -3.0157535 8.042818 -5.0055485 4.271154 -15.8606415 4.1560345 -6.7877107 -0.7501068 -5.1925564 5.2841883 3.814004 1.6608528 -1.0446908 -4.9702406 3.8967657 -1.337382 9.500278 -3.622046 -7.137367 -5.548345 -2.2861443 -1.6270307 2.0210025 -3.1501367 1.6808996 4.376818 -2.3815267 0.3783996 -4.813507 10.550546 8.730706 1.5715494 -1.2117251 3.111623 3.9345493 -5.2817774 9.916723 -2.5231185 -7.8733425 -5.315325 5.309003 -4.4690514 -3.5333781 -4.198335 2.5226605 3.3590724 6.2830944 -3.9205523 8.149969 -2.7787886 -4.4170694 -2.1297343 0.76072216 3.1218746 -0.9090415 11.726326 0.44384235 1.5726391 6.177742 -4.855072 -6.965226 5.589461 -3.415801 1.533314 8.178878 7.04092 0.60191846 -4.22417 6.882891 7.005759 6.030692 2.6214569 5.3564997 -2.13921 2.835222 -2.5119328 2.2990975 1.3068516 1.4339032 1.6378434	10-HETE(1-) is a HETE anion that is the conjugate base of 10-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a 10-HETE.
9795857	1.7147616 4.9148293 -0.75352275 -2.3600955 -0.5536167 -2.7357693 -5.9373345 0.46290445 -4.33209 3.3711576 6.311882 -5.951709 -0.22796245 6.5035667 0.63635147 1.2523011 3.544645 0.14913307 -5.667332 3.8594174 -3.1736465 -1.3530741 -3.7132115 -2.9255795 -2.3694441 0.8492964 -0.81701624 8.00247 -1.0925107 -2.9463356 2.173478 -0.62158537 0.5601916 3.4413757 3.932588 0.26712972 -0.5517232 2.8586926 -1.2662581 -0.1350444 -3.933274 2.156996 4.9496636 -2.6689177 -0.43805316 -2.2599745 3.3972704 -2.578854 -2.6195035 2.8119571 4.2942934 -1.103484 -0.34130841 -0.54584205 -1.8475596 2.850966 -0.39693224 0.9779349 -2.9046626 -1.082581 0.17008327 -2.5340714 -1.1758399 6.157445 0.07988391 -0.0034598112 -0.29847428 0.6646959 0.3778341 0.5928478 -1.2898066 1.9815662 -0.86237967 0.6430494 0.4481979 -1.1654458 -1.3149858 9.051141 3.6220305 6.0974126 -2.748687 -3.0346494 -0.26538196 3.4235928 1.5073372 -4.470654 1.0551193 -2.735044 11.061907 -2.4556944 -0.08218858 -4.253046 -2.7363873 2.5967927 -0.57211274 4.431815 -2.1024008 -0.8494644 -4.1193085 1.3774347 0.2763792 -4.791517 -4.959286 -1.3686354 3.321264 2.4782302 -2.3698032 -5.1998177 -1.3832182 3.9287903 -3.1549556 -1.8922973 -1.177922 -0.43363887 7.3476295 -3.397968 2.2755332 -0.29715547 1.0851895 4.0631566 -0.39886126 2.2115705 -5.205917 -0.8342674 5.1284313 -5.88536 4.7856717 3.6497378 -0.4865147 2.5370736 2.5753078 1.6820532 -7.7020226 3.2389185 5.3088217 2.204959 -0.5373339 -0.86196136 3.2498286 2.5845606 -2.0303915 0.018721811 0.7160163 3.0112517 4.386596 -5.0809593 -3.5474257 4.599605 -2.473058 2.8289657 1.8984405 -0.8907629 -5.966196 2.3821745 -0.4240588 1.4491967 3.659455 1.5695149 2.1577926 -4.5203624 -1.5808553 -1.0133395 -4.788364 -3.420875 -0.03294459 -2.697165 8.607853 3.986803 -1.64468 -2.5530221 -1.3953122 0.6225592 3.1009665 -1.6127149 0.3462866 -1.8413535 1.3867695 1.2769246 -6.1101184 -1.1671724 2.1086178 0.14236209 -5.6676235 -0.16139823 4.976382 0.5189222 -1.9485759 0.67861384 -1.2185456 0.90619516 5.172804 1.3132697 2.3530204 -3.666206 -3.3028188 0.32977122 3.438972 -0.93480897 0.60579795 1.0224555 2.1720822 -2.7602515 2.7802234 4.0396724 4.4164143 1.7301052 0.40233332 0.2768293 2.597287 4.4337983 -0.23977542 0.27898058 -1.385612 -1.1570244 3.2214744 1.0410253 -1.3106927 -0.50902236 -0.017080575 0.6723623 4.2062583 -5.4828954 -3.5350788 -2.7228005 -4.625437 -2.7590518 1.1084697 -1.3218484 -0.4611393 1.6545194 -0.8747432 3.5811582 1.262894 -1.0652524 -0.3903369 2.9518645 -0.9014999 0.6508012 -0.6376544 -3.7188084 -1.5968988 -2.626148 -2.9601018 0.5584526 -2.6405418 -1.8622328 1.2416651 1.202994 -3.465546 0.34205478 1.5665637 3.275417 3.7668645 1.0520569 -2.2525885 2.0410645 1.6285276 -4.854681 1.4088825 -3.068774 -4.3732557 0.026533008 -3.3625932 1.5811095 -3.1074905 -2.2144918 -0.29196066 -0.892217 3.261246 2.6145885 0.9370145 -1.3101232 -1.9548193 5.2423415 8.332539 -3.174108 -0.4362647 0.70234257 -1.1333952 -2.340069 -7.2199483 -7.6671543 -5.45244 3.6774533 2.8288405 -4.4257154 -0.22351807 -1.0887761 4.515112 0.9970833 1.8869452 0.29992795 6.4685125 -0.68203545 -0.28625917 -6.1216807 -0.020047523 -1.007767 0.13834383 5.3572774	N,N-didesmethylvenlafaxine is a monomethoxybenzene that is the N,N-didesmethyl derivative of venlafaxine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monomethoxybenzene, an amino alcohol, a member of cyclohexanols and a primary amino compound.
9845622	-1.4193602 9.976787 -2.5559537 -3.5241442 -7.165137 -7.137225 -6.3908267 0.66617644 -2.467901 2.816573 7.947494 -6.5415473 2.0163224 10.173428 3.1275504 -3.8040843 5.802252 0.90622956 -17.130142 5.672956 -3.5918677 -7.276043 -1.48925 -3.536274 -5.9034567 -0.0729167 -0.7261265 9.157509 -2.484266 -8.879934 -0.20227355 -5.490882 1.4380236 8.53896 7.151564 6.4198184 0.21090594 4.1663704 -1.3121743 0.98440725 -2.021285 2.3555126 1.9586475 -7.286047 -5.4250755 -3.5308056 3.3956404 0.23884885 -2.6764867 4.4642653 9.798591 -1.1330502 4.116167 5.1577716 0.2246998 1.7223787 -2.485083 -2.3569357 -3.8516223 -2.6512616 1.9405026 -4.054275 -1.1371664 8.279731 -2.7541773 0.7794347 3.9665136 4.232849 -0.2087663 -0.810153 -0.51244897 4.7495103 -6.029225 -0.6306555 -0.21915588 -0.55723447 -5.7797503 9.060114 4.989183 10.3557 -0.4068207 -3.779599 3.3146648 6.697006 -0.094745904 -4.1449285 2.7412443 -3.5562258 10.48587 -3.749332 -0.8819513 -3.644886 1.034641 0.27619034 -1.0907568 6.2222157 2.1145494 2.6835573 -6.0610642 -0.9255361 0.5569058 -5.605145 -7.6779575 -3.3474286 5.4312935 1.8585463 1.5043056 -3.9379718 -0.73117805 4.32862 -3.4064138 -4.4538107 -7.147095 -4.9716125 7.177166 -0.65017754 -0.6505341 1.4046663 3.874649 6.6113353 2.853747 -0.6001906 -6.945937 -0.82010585 9.169265 -12.341233 9.569148 7.1417675 -1.6500311 6.1638565 7.158532 -1.2012779 -10.005428 3.0986152 12.095589 1.1486056 0.8562504 -1.8038033 8.109572 8.214867 -2.8539999 -0.5130038 -1.5068506 4.9527225 11.977525 -9.028707 -4.8846045 4.9337153 -6.053564 -0.8538331 4.595065 -3.4568892 -18.127457 4.187905 -0.52349824 -0.5835404 6.0085025 4.4430494 5.2681637 -9.250557 -4.102827 2.9439774 -3.8628747 -3.7948349 5.1828694 -2.1502285 14.060769 6.780783 -6.976812 -2.389518 -0.9229961 6.3407745 4.4635515 -1.7783034 -0.55061674 -3.2669625 9.1332245 5.2429256 -4.112926 -1.3210104 1.4051251 -0.1143142 -9.682637 -0.7636813 4.276243 -0.49941596 -9.656485 6.071212 2.4491348 1.5790832 7.175996 4.552812 0.73289263 -4.329301 0.3646155 0.403984 9.053181 -0.943864 1.2897922 0.2194451 0.36373758 -5.211957 2.494938 6.516512 2.827745 0.9924074 2.84908 -5.7597413 7.1384296 2.658238 2.469 6.464245 3.2047946 -2.6523724 5.677356 1.4931443 -2.5958507 3.6081412 2.5830655 -0.49824494 3.0856097 -7.4810057 -3.6756456 0.49697986 -11.543556 -1.8591044 2.1653104 -1.9137728 0.34853265 -0.054463565 4.695694 8.506158 3.009109 -3.8408008 1.6478605 -2.4727035 0.79751354 -0.46518198 -3.7562158 -5.968312 -1.3134948 -5.0632586 -4.7241597 -0.54918957 0.115943536 -3.635638 1.1290596 -0.41856006 -6.3442907 1.376645 6.346093 5.6860757 1.3580177 2.6011055 -0.6855065 1.1053703 5.568886 -2.2313726 -1.5098631 -4.9157515 -1.3072321 -4.4626513 -7.453288 2.0974655 -3.6318254 -0.8663533 2.675867 0.17351615 3.7799084 -0.43936136 2.8398833 -3.394853 -1.6452886 7.9665823 8.78846 1.0125303 3.3312583 7.6603875 2.1734564 -2.828894 -9.747184 -3.7967575 -5.515973 9.357071 8.177673 -1.9162452 -2.4312806 1.7708092 8.390281 1.9846874 3.6101494 0.4587556 12.775269 -5.6608806 0.89635134 -7.802989 1.7450525 -0.058271796 2.0572295 6.5546675	Pseurotin A is a spirocyclic that is 1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione bearing 1,2-dihydroxyhex-3-en-1-yl, methyl, methoxy, benzoyl and hydroxy substituents at positions 2, 3, 8, 8 and 9 respectively. It has a role as a metabolite. It is an azaspiro compound, an oxaspiro compound and a lactam.
52925131	4.638691 9.731196 2.1348298 -7.085151 4.7353425 -8.654777 -3.2909112 9.1746235 -3.898247 4.7844553 7.2565985 -9.689019 0.18841553 -3.5768764 -2.8587475 -4.25516 -0.809244 6.669526 -14.45335 1.3179761 -8.248456 -5.924242 -2.271423 -15.412311 -5.3132443 8.362372 -0.35676455 10.694541 -8.008344 -7.3834815 1.3088504 -5.1655693 -1.7700517 7.99929 9.794609 6.6210594 -5.7105865 18.30285 -3.4379723 6.5478826 -4.339477 -8.121668 -2.6762261 -4.896427 -13.868485 -0.19650695 -2.2682116 4.8540063 -0.48485258 8.244323 9.914473 3.9027624 7.070774 6.929126 7.319399 -9.560986 2.8873262 -1.9699486 -1.5969151 -6.514717 -2.4937134 -13.291782 5.216338 16.60708 6.081739 0.64795405 0.65728694 -2.8971798 5.765799 0.4206151 -0.0840149 0.15553051 -8.56637 8.518484 -3.0943863 1.543768 -4.333515 8.978322 2.3180199 3.9933763 -9.083078 -3.0878239 0.24952894 7.6981306 1.9004974 -1.1370933 7.1839023 6.523172 17.508781 -7.725999 1.4832519 7.2750955 6.393641 -1.4470673 -1.2644072 -0.8538296 4.8719454 -2.751625 8.856194 9.667383 8.892132 7.5580482 -6.830023 -1.793401 -10.788131 4.0694838 3.29358 0.71718705 4.4859395 13.259375 -6.9157724 4.610136 -11.027108 -1.007873 4.5597997 -0.8947372 -3.0140584 3.5142245 7.8251925 10.531251 14.531391 4.989665 -13.79116 -0.6426605 4.9921603 -18.641073 11.9076185 14.167862 1.634718 10.252125 14.875803 -7.576195 -6.303882 8.363245 11.927663 -2.6514797 6.1578474 4.8239655 18.772888 1.583555 -8.159863 0.5567756 -1.0515447 6.951872 16.597445 -19.782478 -6.1190367 17.891354 -13.067444 3.4730122 7.3495536 1.7492536 -9.615232 2.994351 -7.8336964 7.1376543 11.412987 16.372929 19.907055 -2.3257654 -13.735246 1.6360394 -11.070681 -8.959582 10.479238 -0.48282033 12.172961 10.874346 -7.8918433 8.803753 7.5779333 12.28933 0.39294463 -1.0477736 -3.7389722 -2.5609303 20.163433 7.564166 -13.724642 -16.213741 0.87897414 1.4044838 -6.875821 0.5429087 10.555059 6.507973 -0.14384598 0.46783298 6.7162952 9.664303 4.564102 17.044268 -2.6631682 -1.1695967 -1.7623526 2.5364065 1.5999334 8.344935 3.8436038 1.4572161 -11.514011 -3.0478451 6.1583257 6.843971 3.929617 -7.742822 -0.016926438 0.8304113 0.14989723 3.7284744 -4.5279326 -1.956341 5.20958 -10.557093 -1.3833696 0.9602689 -8.783455 -0.823068 13.288268 -3.7859263 -5.0175962 5.5579014 -6.125129 7.1413674 -23.403196 -0.22138502 -7.71173 1.3124679 -7.194517 8.120666 0.4983747 4.9682736 -7.7816153 -6.120708 0.7219216 1.2363508 16.629852 0.08332481 -6.2160277 0.26168722 0.40378872 -2.529891 5.030824 -4.1377153 7.765667 2.7303655 2.154315 -3.5844855 -2.8132722 8.87338 7.7498116 -0.5677558 -0.3112227 1.6322334 1.2550461 -2.7597318 6.2521935 -13.71861 -7.713999 -4.0603814 2.7585745 -7.5135875 -0.019795114 -6.7860017 10.340345 -2.0456595 1.586464 -7.653422 8.9573765 -5.465741 -6.0694237 -2.1066854 3.5221906 -0.83926153 5.5972505 16.21055 -6.0276723 -10.75726 8.344165 -2.8532984 -3.3732784 -4.59941 -5.603071 -3.8179264 12.4212 1.208729 3.2564147 -1.7256784 7.9921722 4.5367656 10.930052 1.0045375 9.470513 -2.0665188 5.969092 -10.420209 3.6480098 0.4618318 5.6903043 8.503379	1-icosanoyl-sn-glycero-3-phosphoethanolamine is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a lysophosphatidylethanolamine 20:0 and a 1-acyl-sn-glycero-3-phosphoethanolamine. It derives from an icosanoic acid.
51397976	6.531036 5.7260838 -0.7665986 -4.548048 -1.9886456 -9.916625 -5.0781865 3.8169587 1.0696565 11.670465 9.000689 -9.204753 -2.5711594 8.043741 2.6988432 -2.260739 8.214598 -3.9138608 -13.201797 7.6947293 -12.352654 -11.367165 -10.622949 -5.8970184 -9.895244 5.390659 5.4755974 16.687304 -4.715428 -8.727456 -0.9049125 0.4682635 -2.978669 10.57174 12.45379 1.4972826 -3.040042 8.855259 -7.232542 2.3862367 -8.466785 -1.3855813 11.706419 1.7795572 -6.7964253 -1.2942946 4.6512384 -0.7889846 -4.334121 9.295755 6.4904165 -2.699775 8.791072 0.20572904 3.521711 5.42894 0.22958389 7.9420195 -2.1519918 -2.7788675 7.930648 -7.426646 -1.1191655 10.70401 -5.6835666 -3.0116487 4.1158357 5.052827 3.367928 -5.5729117 -4.168423 3.0719087 -7.803808 1.0383588 2.8014371 -8.001848 -5.938177 10.453532 5.933011 6.157188 -4.4119754 -4.881962 -3.9110138 9.829875 3.2890952 -8.508153 3.8929806 -2.0741227 15.31082 -4.4463906 5.049647 -0.24230252 -4.6671104 4.499947 -3.5619693 5.659423 2.560709 -0.74211806 -4.8820715 -0.37678182 0.122742206 -5.2737703 -11.61334 2.0014982 6.0535674 5.043339 -10.152443 -8.1132 -4.936308 11.013713 -15.275297 2.8786268 5.442368 -1.3995221 8.872542 -6.6638055 -0.78379613 1.2857996 4.664159 13.143594 7.752685 3.0024657 -8.014005 -4.348112 7.8926864 -13.547478 13.607898 4.9212966 -5.3388224 10.169099 7.2778015 0.36876985 -10.359377 5.163985 8.894645 -0.20130284 8.670067 2.2397246 12.54643 8.687875 -8.527122 1.43508 3.1222873 6.514575 5.804604 -5.7308974 -9.227449 10.1892605 -6.6506734 0.648399 -0.41294575 -3.142816 -5.2308617 1.0611877 4.1793394 -2.8880746 10.040532 5.918258 10.537096 -3.5966606 -11.281537 1.2003695 -10.462979 -4.147841 -9.713065 -4.7788916 11.490199 3.7275324 -9.7555895 -2.917988 0.13091685 5.855902 2.379513 1.9260619 -3.3905213 -2.8954406 5.804466 14.404297 -5.682412 -1.8688592 -1.7344879 8.932365 -8.693574 2.1988559 6.7672753 3.0387971 0.4289744 -2.1933694 4.0217123 5.478736 10.575263 11.97989 5.4430647 -5.9713326 0.44743037 3.2973545 8.387161 3.2416894 2.9308646 3.6631908 2.1712973 -1.5698946 9.965864 11.08449 5.1442595 5.118552 3.094347 0.5853376 3.1312222 9.173639 -0.45022145 -2.3112063 -7.374795 -6.3950415 2.4852664 3.2929528 -0.01354605 -6.018847 -1.8731079 -1.068128 3.3803089 -4.650025 -6.5219254 2.7723234 -1.8013413 -9.933543 -6.178162 3.8952756 -0.64798534 7.8065925 -0.76683944 0.14404568 1.6102698 0.7639233 2.9033065 3.8075814 7.8979087 0.77349895 -1.7236885 -8.883922 -5.192143 -1.700888 -4.0743437 1.9426471 -3.9564059 0.9215804 1.4702799 2.9112191 -4.413188 -4.8562183 6.814295 2.5820436 -1.4726992 3.761273 -2.5172038 7.076504 7.1245356 -6.8555737 -1.059895 1.4838517 -4.305378 -1.2726382 -3.5986626 1.2928126 -3.1293125 -4.542865 3.4987879 -0.6283939 8.837993 -0.39997882 -2.5425496 -2.6666334 -1.5800959 8.105527 13.098982 0.3494223 -1.1413591 -4.7935114 -0.19183356 -7.7629905 -9.3796015 -4.0893764 0.63438195 0.69854844 6.776588 -10.770475 -10.426536 -2.4449248 14.076796 4.2664523 8.144696 -3.7811494 15.677817 -0.12162095 -4.1570964 -15.092199 1.3751712 -1.4874719 5.975983 6.416488	Tauroursodeoxycholate is an organosulfonate oxoanion that is the conjugate base of tauroursodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a tauroursodeoxycholic acid.
4483899	-1.9279755 4.0220585 -3.2201731 -2.4336083 -1.8406254 -5.1910295 -3.8013668 2.16281 -0.19241922 -0.12032716 5.4422917 -6.741232 0.22552386 8.711272 3.4311302 -1.5292532 2.9674428 1.6990217 -9.434713 2.932146 -3.3162386 -4.4336743 0.17610657 -3.8981588 0.25673336 -1.2985493 -1.2355533 6.7920794 -2.232157 -3.8496537 -0.6019023 -0.298041 2.0356221 3.2222154 2.1523056 4.864408 -0.22395073 1.1623348 0.4148525 -1.3267413 0.111109436 0.3484575 -0.81184566 -6.371462 0.2700537 -2.2207272 6.529257 -2.9382014 1.1773148 4.3916917 5.770751 0.58573335 1.9292536 4.628504 -1.80845 1.19375 -3.2331333 -3.8541327 -1.7915069 -1.1160362 -2.8156013 -1.6035355 -1.4200333 1.7168422 -2.374498 0.92410797 2.0620122 3.4309099 -2.8400686 4.903785 2.451223 0.437608 -1.3451076 -0.69740623 -1.948294 -3.6551056 -5.5834737 8.646572 7.582843 8.736429 -0.43122208 -3.3301845 1.2716538 1.3832905 -0.020689398 -1.0891294 0.9322609 -2.9743893 8.24249 -3.6120183 -1.6188605 -5.4762607 -1.3888363 0.1921677 0.6352697 2.5036635 1.4050868 0.48487702 -3.7931452 0.95173436 -1.1599638 -5.460969 -6.1227846 -2.4465766 5.5888915 -0.0036404282 -0.62006795 -1.4720993 1.0118214 -0.7830705 -3.4751174 -3.8661582 -3.2551053 -0.85089314 5.768942 -2.129108 0.44595683 -0.93374175 2.8202922 6.1443768 3.7032442 0.010642208 -5.699736 -1.5999794 6.650626 -5.0655212 5.3843946 4.3256235 -2.5612166 1.7508333 4.1203527 0.527455 -7.1573544 0.045727648 8.76998 3.801884 -1.6972632 -3.2998362 2.8242686 7.220939 -3.701383 -1.452046 -3.2007616 4.083563 7.707794 -5.157237 -2.583984 0.97328866 -5.3768344 0.036647208 7.209502 -3.6625855 -12.803503 3.4757142 -1.1458116 -0.09691782 4.711337 1.159636 -1.8007913 -6.5843205 -0.16265683 1.4191986 -2.7608 -2.378627 6.0850806 -2.3873327 8.994537 3.124799 -0.98688823 -3.7971709 -0.83794385 1.6363127 4.527119 -2.6910229 -0.25106874 -1.8594697 4.5239477 0.51694083 -2.9652057 2.1839895 3.1478648 -2.0751882 -6.31518 -2.716237 1.6177872 -0.93185246 -5.46104 5.4104505 0.12708917 -0.39293122 3.1751003 1.0319594 1.0126848 -1.1504328 -5.1874275 -2.374254 3.6748724 -1.5246993 -1.223284 -0.87008154 0.6788966 -7.1014113 1.7125703 3.093384 0.61644965 1.7745227 -0.67489296 -3.7262719 4.4761806 -0.011307031 0.52816856 6.7286086 1.1442106 2.2401237 2.6838386 1.181619 -0.37768686 4.3359957 -0.5130631 -2.4111044 0.820749 -6.936308 -2.7806206 -1.2764902 -5.479704 -0.95364654 6.2310715 -3.0444036 2.0350752 -4.4231944 3.6628442 7.719956 3.5777874 -2.4734163 -1.4419518 -1.7908074 -1.6801356 0.37763306 0.75843036 -3.0041933 -1.0226915 -6.435135 -5.1795096 0.05958766 1.9716667 -2.798136 3.223559 -1.0512271 -3.121357 0.12523936 2.996128 4.9914083 3.729651 -0.055465803 -2.2702863 -0.8705171 3.2742243 -4.0502367 1.6920888 -4.821517 0.45598763 -4.96547 -5.22079 3.484178 -4.2302847 0.61524004 1.9577994 1.2958077 1.1825349 2.9700265 3.1776903 -2.0781617 -0.75579846 8.1571665 9.029123 -0.3586314 3.9805186 3.0785575 1.615313 -1.8454833 -8.773117 -5.7608185 -4.310306 7.0241303 5.8888235 -4.0331206 1.0165042 0.1567117 6.844827 1.7652947 0.17748071 0.9019194 6.5519156 -3.4634295 1.8671873 -5.316347 2.2833548 -0.44013554 1.4076817 4.899164	8-hydroxy-2-(1'-hydroxyethyl)naphtho-[2,3-b]-furan-4,9-dione is a naphthofuran that is naphtho[2,3-b]furan-4,9-dione substituted by a hydroxy group at position 8 and a 1-hydroxyethyl group at position 2. Isolated from Tabebuia impetiginosa and Kigelia pinnata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a naphthofuran, a member of phenols, a secondary alcohol and a member of p-quinones.
7010520	-0.51403934 2.5077837 -0.23842007 -4.4164443 -0.8481275 -5.98958 -0.23465237 0.6720582 -3.188482 0.8102173 2.969744 -6.78133 0.54874927 -0.15122736 -0.8877961 -1.8958795 -0.93301857 -2.422031 -6.4284368 3.7317965 -6.3890643 -4.1284547 -2.486137 -5.79228 -3.2936661 2.6441193 1.8537103 4.076621 -2.7376502 -5.17766 0.28854492 -2.1451206 0.006285156 6.543321 4.3186293 3.4035375 -3.4766655 3.2472646 0.06106983 6.247243 -0.5624879 -0.68682694 -1.2980253 0.22835454 -6.025309 -0.6305882 1.1682563 1.3010317 -1.3250928 4.1170344 3.947693 1.018347 0.08614196 3.2195373 4.0819755 -0.27735922 3.4971426 1.4362142 -0.29166603 -2.7076705 -1.9375312 -5.2577705 5.105962 6.765264 -4.3977537 2.3954685 3.0602117 3.2680833 -1.6742116 0.43481955 0.034841172 4.5879726 -5.985024 -1.3384644 -2.483374 -0.68946373 -3.740867 -0.37454557 0.071011625 4.371346 -5.3702145 -0.45350343 -2.089751 5.333466 3.0265293 -3.5236971 -1.0261776 2.6539016 4.1724844 0.08536969 -1.7607614 0.6193929 -0.56755406 3.617637 -1.205817 2.162101 -0.19749211 0.0561354 -2.1010976 2.0109386 1.7628239 1.9085894 -0.7467157 -1.1261036 -0.65125686 -2.446098 -2.357472 1.1260855 -1.7682323 4.2954288 -2.967585 -3.928219 -5.4820313 0.5172819 -0.53780234 -2.1889632 1.9417429 3.7531173 2.8712783 4.2299805 1.0224932 1.3149621 -2.7880824 -0.37863865 2.2710547 -4.406635 7.8119307 5.648593 -1.2561755 0.39471924 6.872661 0.61771804 -4.2297416 4.432877 2.9190626 -1.1135486 -2.34887 1.0351877 8.326148 0.027203575 -1.9036064 -1.3312958 0.48949188 4.200255 6.494913 -6.336015 -2.111958 3.4222426 -3.7339473 0.08903381 -0.38154 -0.92284083 -4.284336 2.9430945 -0.02345252 -1.1224418 2.0868108 2.9200053 4.497082 -2.930076 -5.3144946 0.6592775 -1.4553285 -5.0048485 0.4261888 -3.6172671 6.3004932 4.0562243 -2.754484 0.58168566 -2.2509623 4.3038692 0.44867575 1.6267943 -0.89230615 -3.0910394 8.358567 6.099212 -6.8624396 -8.948447 4.073572 -1.4652312 -2.729121 1.8604937 4.7171593 3.0232089 -2.9372666 -0.23660867 3.329719 4.2894373 4.9354734 4.4104376 1.852104 -5.001024 -0.778822 0.01650419 1.1324784 1.8620625 2.4276311 -1.9424982 -3.142933 -1.2713767 1.1950289 3.0260072 -1.8072319 -1.0512788 3.6136203 1.2751414 3.4127076 1.3993341 0.72345495 -0.31954658 -0.053473048 0.21546544 2.3695111 3.5027 -4.4289885 0.7300725 3.0815222 0.45801196 -1.13994 1.7496525 -2.9102573 1.9344395 -8.146469 0.77467114 -2.5189526 1.2086427 -4.688831 4.04335 1.2774347 3.8480415 -5.383751 -3.099371 2.546725 1.6184748 2.6744785 -0.32986262 -0.14914247 -0.0101528615 1.3359053 2.041425 1.9225761 -0.93850183 0.5585957 -2.3786106 0.19836888 -1.9947896 -3.5512047 0.5555008 4.3899946 1.1846883 -0.9863178 2.4867713 -1.9235189 0.33366877 4.691179 -2.9135556 0.9231789 1.0662266 1.0809957 -3.242729 -3.1504095 -0.49559373 1.9102684 2.0198994 4.339887 1.7923529 5.2696686 -2.397105 -1.2640313 -1.6798544 2.3997233 3.568303 5.242752 -1.6213832 -0.10038549 0.14794028 -1.2544804 -2.884272 -3.9374416 -0.4564876 -0.89641106 3.1687312 5.0339246 0.2817331 0.3866501 1.5187211 2.763249 -0.6576945 8.052125 -0.4919095 3.6575327 -4.3780456 -2.2569797 -5.6279845 -0.902215 0.68555033 2.622246 0.95057887	Met-Val is a dipeptide formed from L-methionine and L-valine residues. It has a role as a metabolite. It derives from a L-methionine and a L-valine.
101600091	4.366683 10.602443 -1.4656049 -3.2946343 -2.1144106 -8.09977 -7.3821015 1.6355989 -6.2192316 7.745175 7.9009132 -4.233201 0.48154715 6.2182302 2.587991 -1.7327297 7.0804114 4.1776686 -13.71933 5.345881 -2.9613395 -5.9156966 -3.694368 -6.824301 -7.8316374 6.980695 3.1700327 12.416501 -1.8220747 -5.8963966 0.4025433 -5.8448615 -2.135906 7.2698584 15.166686 4.2796874 -0.13533005 8.291196 -2.5364852 1.0442085 -0.37255365 -3.9481382 2.2092724 0.6341538 -9.041802 -1.3346086 -0.3539051 2.2168477 -1.4257424 5.3845854 6.774571 1.5270488 8.706844 3.9855754 3.5645404 -3.3083887 -1.8513597 2.0990162 -0.31706113 -4.92871 3.3852158 -8.873119 -0.83849543 12.307731 0.6023563 -3.2656398 3.804499 1.5917828 4.5088453 -10.153137 2.7581735 1.9201095 -4.0866933 1.3927802 2.0115683 2.4710925 -5.820658 8.477565 2.8555603 1.348163 -5.1287255 -0.5595496 4.347758 9.181779 1.7712605 -3.2551725 -0.06650291 -2.3940132 9.541821 -7.702584 2.710753 2.6355526 6.976447 -2.6371067 -3.8563228 1.4795443 -2.1043918 -0.38951212 0.0410161 -1.1231246 4.22312 -1.5178276 -6.7192006 -3.0931127 -0.14501321 6.35372 -3.0748649 0.6174316 1.9365728 6.6436954 -5.4676614 -0.8992215 -7.6468606 -4.1742206 2.2299576 -0.8165959 -7.2587504 6.5259166 7.1936893 7.769657 9.553285 1.6902442 0.09295127 1.6453253 9.440817 -17.61144 10.567122 11.002363 -8.369282 8.4868145 7.3663273 -3.3859968 -5.62609 2.8845775 10.281515 -3.6747904 4.258688 2.5798643 10.252186 4.812962 0.5014344 -0.7167969 3.628215 7.1620855 7.7593884 -9.694842 -3.4204922 9.450117 -9.118255 -0.7791426 0.054621667 -2.3391802 -11.021193 2.3465068 -1.0864716 0.39567488 2.6912503 9.480017 12.600149 -4.670926 -13.24272 4.521125 -1.2813158 -5.430272 4.2394867 -0.026263244 6.9109154 9.133744 -5.425546 3.721976 -1.387251 7.4454126 0.088840075 1.8323605 -1.2260766 1.4136475 9.988474 5.4117637 -3.653547 -1.317554 -0.09655782 2.5919545 -8.4684305 -0.06663727 6.96583 2.2710457 -3.9368303 -4.4676223 5.31669 6.409747 4.8334646 8.11731 0.1714583 -2.4105737 2.8119302 7.277373 7.0536656 3.4462483 6.0840993 3.099831 2.1564975 1.6939406 1.8579441 2.0701509 5.3367767 -3.5616636 0.9159346 -7.5362616 2.5122504 -2.867676 1.0977197 1.5389009 4.086688 -10.4247675 3.0197861 -0.53723234 1.0789213 -6.7521887 3.7056882 -5.1203275 -0.6571579 4.017262 -3.457547 4.9439945 -12.26701 1.0296046 -10.148655 0.13607872 -3.9861474 5.7078285 5.363375 -0.88138264 2.142903 -2.1741705 3.0165913 -0.6245385 9.643375 -1.3894638 -8.6893425 -8.360738 -2.6141496 -3.475941 -1.2124863 -3.0982265 2.3200533 2.5320044 -2.386977 -1.5886436 -5.2725143 4.277437 10.56737 2.8409288 -2.119488 3.7055612 5.59252 -2.8556213 10.541962 -3.487069 -10.750966 -4.383177 2.3159957 -4.01326 -3.8503826 -3.5519357 0.1842044 0.8908211 7.246662 -5.0386477 8.037215 -2.597198 -5.570813 -0.5884772 0.2818311 0.45339397 3.4654624 11.041813 -0.35155642 -0.4818008 3.3869495 -4.9431896 -7.062069 4.662669 -0.7009266 3.0158477 5.2637486 2.0167038 -5.4572673 -3.6578593 8.69729 5.4545054 3.178361 -0.7765958 9.126696 -2.7091758 2.2622187 -5.005964 2.8489923 -0.19944327 2.8066945 2.675052	Prostaglandin H3 is a member of the class of prostaglandins H that is 9,11-epidioxyprosta-5,13,17-trienoic acid carrying an additional hydroxy substituent at the 15S-position. It has a role as a human metabolite. It is a prostaglandins H, a secondary alcohol and an olefinic compound. It is a conjugate acid of a prostaglandin H3(1-).
52921998	4.871362 11.00595 0.8482322 -6.0439653 -3.58575 -6.6538258 -7.975394 0.8058215 -12.526257 8.889465 14.953815 -6.7947164 5.8412185 4.3773627 3.5502195 -4.1698966 7.5857124 6.296368 -14.885841 4.831781 -0.8734276 -2.5791154 0.46840763 -8.772424 -7.4359746 5.2187624 4.5023136 13.193512 -5.5095468 -7.0908356 -0.46969235 -5.6232486 -5.1569166 4.975575 16.282755 8.99141 1.065443 7.4773517 0.19438215 5.480261 2.9321988 -8.320068 -1.9694078 -0.54621494 -8.770514 4.3512373 0.05465676 1.6060699 -3.8119662 3.4118125 9.120754 7.252355 7.2755113 6.6053677 1.4011233 -4.938581 -3.272028 2.199132 1.3373928 -5.8348703 1.2929485 -9.851449 -1.2298197 11.991524 2.1980622 0.9081494 3.7887926 0.19191761 5.4111595 -12.337861 7.0767007 -1.468731 -5.1434226 0.29666856 -0.943444 4.0721383 -5.103978 9.445656 5.1589413 3.6243114 -3.5658193 1.7481205 3.54728 12.771846 2.401023 -1.9036657 -3.9386017 -2.0749524 11.228503 -8.75145 3.2263165 2.2259848 9.310139 -3.0785103 -2.7606456 0.92384136 -2.0166526 1.1249106 -0.56717205 3.151416 4.847859 -0.44049546 -6.6693935 -2.2544897 -6.8812566 6.5969534 -2.9540527 2.3514712 4.755351 6.6909027 -5.505563 -0.7035348 -13.03604 -6.9956203 -1.9277697 2.3674495 -10.153577 9.84188 6.5224276 10.277378 14.301848 -0.45025355 5.890083 2.2760978 11.199738 -19.908648 10.637461 14.627041 -7.4001613 10.952065 10.242927 -7.079789 -5.0218563 1.8638396 9.243125 -6.4890885 3.1772745 -0.48622817 12.739199 5.0883904 -1.7807711 0.20226601 4.3772182 5.6754875 9.06919 -16.353802 -4.257107 9.402697 -7.921611 -2.3107376 -2.5105174 -3.6916416 -12.245258 3.4941204 -0.716738 -0.13421164 -1.7988688 9.621722 14.917021 -3.6610584 -11.485479 8.3859215 0.6863654 -4.9109077 10.49568 1.3610091 2.5916696 11.0498705 -2.633134 5.218806 -1.7953635 9.055758 -0.55305934 4.229074 -1.1736923 4.1473308 13.065612 3.2204177 -5.6713686 -3.9276848 1.2115831 2.8347008 -7.249543 -0.8222964 7.974229 2.6905048 -5.856497 -2.9167743 4.366603 7.156999 2.9367433 11.2319565 2.5146892 -3.5975952 5.092301 7.823878 8.942537 3.1690536 7.152174 2.8466048 2.649482 3.201968 1.441914 -1.6354828 4.230663 -4.839699 1.2358716 -7.83592 5.2062373 -4.033696 -2.1719735 4.4884067 9.100711 -9.53786 5.9353437 -4.563972 2.8954418 -9.041474 6.020384 -4.8267736 -3.8349292 11.002992 -6.1448326 4.218562 -16.28137 5.956604 -9.925597 -1.097543 -4.523197 6.2561545 6.46352 1.9434917 1.0697384 -5.698103 4.2924566 -1.4626051 8.617666 -4.5751553 -9.63933 -10.116581 -4.368815 -1.6774039 1.7468376 -3.9539287 -0.2870842 5.9972734 -4.651758 0.45400408 -5.1478643 13.038618 10.200938 3.027125 -0.9860405 2.7571104 4.7438707 -7.374076 11.800437 -0.6244964 -10.738853 -6.452115 6.3192434 -5.6047163 -5.6124663 -4.7547474 1.2230368 3.8120592 10.901089 -3.68602 9.34979 -2.723297 -5.3154383 -1.9353544 -0.8212237 2.2185264 -1.9522998 14.030061 -0.3501448 4.1171846 8.251492 -5.547299 -8.930238 9.287709 -3.5163844 4.464954 7.8970666 8.678858 0.74889934 -4.5137267 8.43801 8.711584 4.7478476 1.391121 5.1681232 -2.1367412 3.2414095 0.084502384 1.1317511 2.242187 1.5494838 1.1078216	(14S)-HDoHE is a 14-HDoHE in which the stereocentre at position 14 has S-configuration. It is a conjugate acid of a (14S)-HDoHE(1-). It is an enantiomer of a (14R)-HDoHE.
5701988	-0.3313518 8.774188 -4.7217755 -4.5849137 -4.7289004 -11.384637 -3.1284966 -0.2980694 1.6740291 4.7881403 9.018506 -9.173143 -3.1543117 15.241461 7.5933175 0.41182464 12.673468 -0.010598611 -22.24125 10.141719 -3.5923355 -12.725425 -3.0764065 -5.401712 -2.7354155 -0.020599574 -2.0406413 13.986598 0.86309075 -9.94587 2.8915653 -1.1652874 0.19566917 12.069112 12.048134 1.787748 -6.1534114 10.637849 -0.8234219 -3.9936407 -6.4005656 4.1984415 2.00089 -10.706667 2.1997964 -3.572748 5.4264235 -4.3063784 2.3878384 12.8834715 10.477736 -7.037939 7.960488 5.0145273 4.17371 6.186833 -7.853217 -0.37183473 -7.6697464 -2.56157 -3.0731006 -2.6653817 -4.1446333 14.179983 -6.2541127 -2.2555878 3.8350987 7.008947 -2.7409961 3.8217971 0.15335432 0.72889435 -9.259418 1.8744092 -0.99409896 -8.279711 -13.530905 16.201746 12.345543 14.01715 -6.6303587 -5.1035566 -2.429516 6.799295 3.3000982 -4.8817916 3.4537268 -6.3638415 14.915816 -6.4342694 -0.2923491 -0.9990527 -4.6556168 1.7625499 -3.093993 5.2355976 3.0168538 1.7965418 0.57507646 -3.1548817 4.932015 -13.578893 -13.999743 -1.4408966 11.260851 4.3336115 -2.4268963 -8.364803 -3.862261 4.4036493 -9.930933 -1.4247963 -1.9340878 -2.8031788 14.893668 -7.1022215 1.3254046 1.7544532 5.671406 8.62579 8.271907 2.4024525 -10.472794 -1.3781124 13.8241825 -17.937511 15.407691 6.5330524 -7.3851376 7.359297 6.7894197 0.4753354 -19.603107 9.607129 20.038538 9.115681 3.5025928 -3.2149606 9.682517 15.085694 -8.861114 -1.9786767 -6.0801864 2.1449034 13.958386 -7.0375004 -7.2927313 7.7463317 -12.860892 3.3323736 10.008989 -1.5217359 -21.573778 6.247845 -3.3890135 0.68078566 13.872537 4.602465 3.583886 -11.544548 -10.683858 1.5453426 -9.051756 -1.149142 4.9526424 -6.061484 24.27087 12.3796 -10.741637 -5.450048 2.8111784 7.560276 8.049441 -0.5267502 -1.4930559 -3.713491 8.749633 7.1576743 -5.638598 4.531059 -1.13887 -0.58945864 -12.199838 -2.7036114 3.0592587 -6.6520424 -9.5182085 6.6406946 0.7718197 0.02690322 4.5043015 5.1006966 2.4290328 1.5624703 -4.743044 -2.475921 7.472307 -3.5051477 0.3744214 4.898004 4.580932 -9.447076 4.350052 9.143705 5.1091347 0.84409314 0.2626227 -0.45997357 4.4883327 6.058082 -0.10888821 8.532304 -0.549628 -3.6107607 3.9975317 4.366326 0.7306786 5.4030323 -0.11478523 -2.3436017 1.0493878 -9.808884 -2.2116776 3.6117246 -9.465512 -7.0813327 1.6757183 -3.1084182 3.6188142 -3.7637248 8.8548975 9.179237 3.4308014 -2.5659323 -3.4652338 4.279921 -0.49259073 -1.957285 -5.0595717 -7.903517 -2.5858042 -7.7393856 -7.674906 0.73463017 -0.60358196 -5.584036 4.5009017 -1.5786757 -3.7915115 -4.113057 5.238344 4.896972 1.1785753 4.1843104 2.6966684 2.791077 5.39661 -12.102587 2.526852 -3.4665496 -3.6210558 -7.1338573 -7.928878 0.03091462 -4.25228 -0.15724617 5.131635 1.9312578 6.3390117 4.1172104 3.3408074 -5.2947607 1.6333225 13.009081 15.463915 -0.7493466 2.9458942 2.8570287 3.7847426 -3.4513936 -16.2388 -11.195978 -6.2628236 10.301888 7.54233 -10.102281 1.5590919 -3.9855075 12.636166 3.3712738 0.56016773 -4.226337 18.273615 -2.5036151 1.7356167 -14.819004 5.931693 -2.5659287 6.4435267 10.473399	Aclacinomycin T hydrochloride is a hydrochloride resulting from the reaction of aclacinomycin T with an equimolar amount of hydrogen chloride. It has a role as an antineoplastic agent and an antimicrobial agent. It contains an aclacinomycin T(1+).
17756741	5.396819 7.2559876 -1.518263 -2.4021192 -5.67686 -5.4898386 -3.5938766 -1.067931 2.5993607 7.697883 8.046267 -5.272671 -2.2288215 9.322961 0.007111855 0.457092 12.67279 -0.81623495 -9.767628 5.5594606 -5.069996 -10.365106 -8.87856 0.18938495 -7.618601 0.814057 0.31998894 14.226412 -0.90743184 -5.625346 0.5489773 0.47805163 -0.11336529 6.2880173 9.722906 1.0187862 -1.8213346 6.1231804 -5.753339 1.2932265 -6.335568 2.9414146 11.962161 -2.7667742 -1.5652909 -1.2259603 2.948006 -2.0865974 -4.0393157 3.503597 6.3745155 -4.783495 3.9933615 -0.10569165 1.4382597 9.138642 -0.63035417 5.821846 -2.2216954 -0.16829649 5.68892 -5.1765447 -3.8887022 11.116701 -4.2555895 -2.7147827 3.3912315 5.739149 2.4130342 -2.5778322 -4.8087687 2.6640313 -4.1343327 -0.6831239 6.0912724 -4.7835956 -1.1805019 10.154309 4.5034876 4.957823 -3.3785932 -3.7542012 -1.0432014 7.647914 2.1631892 -7.3806396 3.9366293 -3.2747195 12.41843 -6.2428665 4.8871093 -0.8397336 -4.585688 3.018245 -5.119196 6.3938475 -1.2734555 1.4386944 -4.5880556 -1.7375286 0.9881691 -9.790342 -9.694746 -0.44370675 6.643787 3.6596384 -7.2812686 -8.21849 -5.9988174 9.200165 -8.405564 1.8338556 5.659475 -0.7282046 8.93137 -5.2583747 -1.082186 -2.2049563 4.477384 7.618913 1.743653 3.695252 -6.2505474 -3.4160833 8.055755 -10.115626 9.7678585 4.175677 -2.9051323 9.14267 2.8075383 1.9978397 -10.472491 2.3640647 10.857111 4.3044033 7.2907186 4.5501056 9.658844 8.59405 -4.92514 -0.2573614 -0.31273523 5.3194413 -0.029778298 -4.9775505 -7.501022 5.9690185 -3.332875 -0.59224397 -2.9494426 -0.70150775 -7.4631615 1.2271706 3.7315094 -1.1125585 6.6970334 3.1897635 5.3401537 -4.044644 -6.445453 2.3169072 -8.377812 -4.250559 -11.150893 -3.4993892 10.505248 1.6283102 -6.438347 -3.240349 -1.0630891 3.9076135 2.7053244 -0.6062426 -3.4698555 -2.906517 1.0555815 8.188531 -1.659168 4.3426914 -3.5472798 4.3585796 -9.52086 0.87926286 5.6117744 -0.37616068 -2.9879968 2.2502608 1.740554 1.674602 7.4985986 6.9073205 6.229977 -6.338426 1.8181531 2.722135 9.219673 -0.05608759 0.6502259 3.1894994 2.0004716 0.017366499 5.6377087 8.131383 6.620925 6.4342713 4.403053 0.08496251 2.538291 7.156221 1.302572 -1.3108989 -4.1451054 -6.8647246 4.0669117 1.0938004 0.40093577 -4.589386 -0.59188735 3.0816398 4.104105 -4.2610426 -3.8964443 0.8553824 -0.12563667 -7.417082 -1.8648152 0.52787757 -0.89011824 3.303379 -0.50034624 -1.3325592 3.7642977 -1.1177703 0.7363785 3.995041 2.539476 0.1484497 -1.77916 -8.647331 -4.6478915 -2.364338 -6.642868 2.2960763 -5.299148 -3.812007 -0.7059169 6.522643 -2.0115795 -5.0685735 4.4680295 0.6694234 -2.6549346 2.3331652 -0.8462558 6.127927 5.738237 -3.4934855 2.3136437 1.4170057 -6.493723 -1.1239603 -4.433941 0.75662714 -5.470229 -5.322881 2.253956 -2.8534646 4.7338424 -3.1987011 -0.39591083 -0.51459503 -3.5365067 8.713577 8.137166 0.16683584 -2.447277 -1.9742621 -3.9705007 -7.076882 -11.727443 -4.5955243 -1.3590226 1.5609815 0.747121 -8.081526 -10.973683 -0.58607244 11.1721945 4.5455775 3.0436866 -3.3513262 13.61839 1.6903989 -3.650298 -11.039133 2.8231633 -3.510594 3.1455333 6.754777	4,5-dihydrocortisone is a 3-oxo steroid that is cortisone in which the double bond between positions 4 and 5 has been reduced to a single bond. It is a 3-oxo steroid, an 11-oxo steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cortisone.
11887	2.2414732 6.9789786 0.6699737 -2.856857 1.2720866 -6.7289433 -6.168435 2.9866483 -1.3557444 2.8969827 8.823488 -5.9954033 1.1045141 2.8201194 1.6569535 -1.5139018 -1.7901685 0.41870338 -5.9941936 3.7738745 -5.098141 -4.223382 -0.34265327 -4.6728578 -3.9803307 -0.4724962 -1.2400838 4.2323756 -2.5867987 -3.3257194 -2.20746 -2.519914 1.2243602 1.818617 0.33327258 4.6924434 -0.18900403 5.0977116 0.8129854 2.0753548 -2.973701 -1.3329394 -0.32768455 -1.1296607 0.18045533 0.6969219 5.8077354 -3.4119415 -2.823437 0.12654781 6.83166 -1.2735851 2.4048018 3.998742 1.1823003 -2.3014562 0.60476255 -2.2253227 -5.529393 0.7170437 1.1191728 -0.5642978 -0.6796761 0.33442512 2.144625 2.2516625 3.1831856 1.4142323 0.5901179 1.343019 0.88457644 -3.480401 1.0598297 2.610027 -2.135812 -3.4635608 -1.594388 4.0510445 7.8838744 0.4506953 -0.23394626 -5.817939 -1.7842675 -0.02597782 1.5896438 -3.6328702 -1.1604228 1.0927709 4.547197 1.6611474 -0.8778227 -1.1444732 -0.1570518 0.93776673 -0.5566218 2.095785 4.071095 -3.3167107 -1.7094488 0.840772 -1.8393089 0.31616104 -2.54226 -1.550755 -3.2193635 0.08976846 1.2366351 -5.375723 3.9392567 1.2533555 -6.3346176 -1.6449877 -2.0896375 0.6670121 1.9796913 -1.3111242 -4.1220036 -0.5707948 1.0717492 3.6250424 4.816659 -1.0282598 -4.800686 -6.5025706 6.2679453 -3.6657262 4.5928345 5.0141554 -0.89182615 1.1429111 -0.51147264 -4.779536 -4.8252316 3.173773 1.1115139 3.742552 1.6270251 -6.337048 4.171821 1.8195124 2.0705202 -0.76605237 -1.6528757 3.238296 7.7541914 -3.3648376 0.18997657 6.654349 -1.3673538 0.94726086 3.8511558 -2.0577183 -4.9796166 -2.534158 1.0566278 1.6694093 3.4343386 1.2528976 0.47458342 -0.32102072 -4.037612 0.28053656 -5.079162 0.019210448 3.4504423 -2.7408183 5.8238535 4.893079 -6.2361016 -4.5825458 3.704752 2.2344742 4.091392 -4.3608675 4.8807845 -1.436473 8.688124 3.267182 -3.8517804 1.1650858 2.2800772 0.48632586 -5.005156 -2.1327279 0.52518785 1.940887 -5.129203 3.4038303 0.21751162 0.07547063 3.3835764 2.967502 -1.4547063 -2.2241178 -7.591087 -0.89012885 1.7727002 -1.2515897 -1.5553662 -0.7157767 -3.9869673 -5.2059774 3.0891082 3.1145182 0.2651348 -0.7161762 0.7071584 -1.6084645 3.0978858 4.882293 -3.929943 4.160051 -0.074121505 2.6443734 2.3682814 -1.8147187 -0.8270589 0.1848278 -0.8367629 -0.98047376 1.8098692 -3.0699513 -4.706752 -2.6671839 -3.2963555 -1.4723698 9.7560215 -4.9547496 1.752535 -4.842575 0.5729254 7.1975617 2.0044503 -0.8705227 0.8295945 1.4369286 -2.9940991 2.1478026 2.482561 0.77200186 2.914714 -4.0743403 -2.0417278 0.87319255 1.5783497 -1.4553785 5.9924083 0.5651696 -4.165401 3.9584308 -0.5467663 6.0736976 6.78142 -3.4622343 -6.316964 -3.6476896 3.3405912 -5.009864 0.84296876 -6.8177366 2.5588346 -2.2872796 -0.68187696 2.1046553 -2.8734279 -1.3855284 -1.2666295 2.1263347 3.0296433 3.723409 2.5540144 0.24422333 5.1821017 6.237495 9.505002 -2.9473758 5.541087 0.6788006 3.5647936 -0.9568036 -6.1001453 -4.4759774 -4.669984 3.0196557 4.906965 -1.36975 2.7510855 -1.6870444 1.9372455 -0.24856612 6.0626616 3.68602 3.667763 -4.1256943 6.4671626 -0.40048733 -0.7758476 -0.4139347 1.9939653 2.7063644	2,4-dinitrophenetole is an aromatic ether comprised of phenetole substituted at C-2 and C-4 by nitro groups. It is an aromatic ether and a C-nitro compound.
76969563	1.7669265 10.801185 -1.6867658 -3.8787637 0.06417324 -5.548457 -8.140337 4.814297 -6.891112 4.090366 7.2158885 -6.3244295 -0.9911024 9.076118 1.6189318 -1.4190271 4.517164 2.4871418 -9.340161 6.1813045 -7.582142 0.91404945 -7.217012 -6.9505286 -3.082692 0.11607763 -1.0917516 10.913891 -3.1105387 -3.2540545 -0.27411315 -0.33758593 1.8019289 3.2138178 4.050065 2.885845 4.3640585 2.482829 -1.9505635 -2.109838 -6.7775097 1.7707425 4.076329 -4.0427856 -6.134719 -1.8477619 8.412071 -4.733798 -2.3103492 1.0047895 9.05085 0.3565607 2.4245384 1.5529659 -1.6355984 -1.0294898 -1.9973708 -3.1264968 -8.050149 -2.0067031 1.6598012 -3.365942 0.7820541 7.9896383 0.47687906 3.6026626 -2.7675009 -0.8733184 1.4149117 2.7107162 -1.613088 5.121726 -4.751313 0.72994643 0.15460974 -0.83189535 -2.8661857 10.911863 5.160428 8.039684 -0.054831475 -4.2972817 1.1209632 2.4839003 -1.5930285 -4.6778574 5.7105327 -2.906965 14.02199 -4.074033 -1.5369326 -7.7795353 -0.27529866 0.42272273 -2.0724015 5.5739217 -1.4814168 -0.8415189 -5.633084 1.1073039 -0.10766068 -3.549466 -8.107719 -3.9925299 2.4411964 1.1951907 -0.25659508 -4.163355 1.7937424 4.2821345 -2.8897617 -6.380662 -4.520477 -1.0205013 9.253811 -5.307287 1.9089277 0.38933015 2.868908 6.620323 1.4593201 0.64434904 -10.553454 1.0522845 8.751223 -9.720024 7.779357 8.417507 2.483508 3.9547408 7.483712 1.656133 -12.272614 6.705776 9.974308 2.5536 0.8836452 -4.2977433 3.716753 4.771329 -2.0251443 0.28146935 1.5765895 6.6997433 11.614355 -8.934562 -3.1833537 7.588538 -7.0231047 4.493728 9.644492 -4.6150646 -13.320948 1.4198866 -2.7025337 0.8900701 4.9797277 3.182924 5.5285497 -7.8830047 -3.4217339 -1.2171227 -10.605929 -4.771134 2.6025932 -5.337325 14.765171 4.7317348 -3.0572255 -4.1448226 -1.7619456 0.13668825 8.13159 -2.991394 2.4468105 -4.1669087 5.071592 1.6721301 -7.7660885 -1.1804665 7.677829 -0.36550733 -6.248637 -0.03147511 7.181089 0.8658949 -2.1791654 2.6100144 -2.7298932 1.6408195 8.548625 1.3890363 3.0130172 -5.2860193 -6.7887263 0.27004558 2.711319 -0.3427956 -2.132177 0.5811642 1.5175459 -8.597009 4.349697 4.875113 3.8114634 3.2397645 1.5747173 -1.7914428 5.532701 7.614965 1.0959358 4.2750783 0.563271 1.5358863 5.613692 0.562747 -2.6832678 1.1601518 2.0567293 -1.4676309 3.5964606 -9.78117 -6.134024 -4.0334725 -9.002999 -2.589656 3.5962362 -2.5450587 -1.9644935 -1.0686125 -0.9798179 6.5780044 1.88164 0.043409884 -1.5390748 0.19844608 -0.8588054 -0.3707519 0.77317333 -2.7303514 -0.782243 -5.8147826 -4.9806795 -1.0043265 -0.5928326 -2.3625739 1.3752538 -0.030502332 -4.6086693 3.3747077 4.717666 6.867381 6.8941913 -1.2608682 -4.429744 1.5945929 3.9250658 -8.561907 -0.8810308 -6.7017465 -3.5179577 -1.2510276 -6.154066 3.1996868 -4.925104 -3.6147585 -2.128774 -1.3782462 2.9741127 4.7367105 1.6115932 -0.5126606 1.2928747 4.29863 13.859684 -3.1251166 -0.6039308 -0.44786274 -2.740638 -2.2868178 -7.0425024 -9.6639595 -9.681012 5.7835274 5.5516424 -5.22685 4.7228947 -2.9193656 5.3199916 -0.5434161 2.6212234 -0.5649454 8.039702 -3.761457 2.169733 -5.732485 -0.78676254 0.969723 0.26294777 6.516764	(R)-benproperine trihydrogen phosphate is an organoammonium phosphate resulting from the formal reaction of equimolar amounts of (R)-benproperine and phosphoric acid. It contains a (R)-benproperine(1+). It is an enantiomer of a (S)-benproperine trihydrogen phosphate.
31268	2.105206 1.4037346 -0.729915 0.14122562 -1.6409881 1.8424778 -1.1529666 0.09032254 -1.9870044 0.5191485 0.9699241 -0.8668287 -0.35346785 1.1286215 -1.4160293 1.7553647 2.4035888 0.79209805 0.55154943 0.9809431 -1.8059864 1.234888 -1.3762996 -0.9964435 -1.0284688 0.6035231 0.09728715 1.7822915 -0.29617506 0.9611485 0.7777291 1.3259511 1.0817094 1.3053231 1.7131181 -1.0209736 -0.1233435 -0.9548611 0.051723987 -0.5843901 -1.5316943 0.056223676 1.4983462 -0.101518646 0.50082034 0.6936575 0.5128177 -0.98875576 -0.8432687 -0.1653173 0.46288264 -0.15828633 -0.4683209 -0.25584757 -0.5937509 1.4718621 0.7406024 1.1043472 -1.8782418 0.100856245 1.2473848 -0.41909873 -0.40943307 1.5101368 0.4062548 0.37142658 -0.75345474 1.662929 0.6760103 -1.7453699 -0.42182407 1.7599423 -0.22539575 -1.9490829 1.3235359 -1.0988158 0.43262652 2.9743955 2.01683 0.7638759 -1.2017146 -1.5826166 -0.32530895 2.135316 2.002528 -1.6146572 0.5668718 -1.2126874 4.2470007 -1.8686724 0.42232955 -0.9241975 -1.1623551 1.2356125 -1.7141185 2.8428223 -1.7536211 -1.1185987 -1.1602814 0.42775044 0.6128375 -3.007948 -2.1951952 -1.0041862 2.0331874 0.24505702 -1.4846292 -0.7972806 -1.2544476 1.9976993 -0.56357455 -0.23777823 0.78647447 0.48538208 2.3515532 -2.316814 -0.42074484 -0.30549076 1.5827203 1.5925889 -0.8945918 0.42001617 -2.367787 -1.1841229 2.2885969 -2.1584888 2.7729225 0.31747124 0.957625 2.2346904 0.7068034 0.8496585 -3.9096355 2.512794 2.9135923 0.49490923 1.8506529 -0.050002344 0.52038753 1.8278844 0.0037820637 -0.766586 1.1597624 2.6892807 0.035916507 -0.054785967 -1.3747884 2.6556642 0.11873072 1.1431866 -1.6851335 0.59718454 -0.9999116 -0.6905246 -0.28878382 -1.5112762 1.2114692 0.15368225 0.9735913 -1.2732884 -0.5465833 -0.49704167 -3.9313557 -0.7976699 -1.53132 -1.786889 1.9070642 1.0219927 0.5607499 -0.98624736 -2.2711892 -0.38237846 1.0036447 -1.2623967 0.19986957 0.07678001 -1.8740382 1.4001524 -0.6295331 0.9446164 0.6998782 0.34859586 -0.9216062 1.0419894 2.357769 -0.9347762 1.0799345 -0.3335477 -0.87995565 0.2961919 2.1980572 1.5788003 2.2431192 -1.5455562 -2.1031528 0.38842404 0.21101198 -0.75638103 -0.45226416 0.42793044 1.9183047 -0.1599451 1.1281096 1.1070397 0.9172248 2.0338888 0.3463685 0.23397493 -1.2864348 2.5281484 1.0335457 -0.2711182 -0.2063037 0.67695594 2.8414266 -0.17195171 0.6774048 -2.9820647 -1.5013881 0.9226982 2.3594465 -1.126314 -1.2076291 -2.3706658 -0.24764594 -1.3492278 -0.008776486 -1.319969 -0.7975123 0.3892731 -2.7384126 -0.8401402 1.2131819 -0.054949537 0.28728232 1.4302831 -0.17642978 0.98100334 0.69950163 -0.9614576 -0.049670562 -2.6094816 -2.226341 0.8954405 -2.3878143 -0.13573611 1.8785664 1.173468 -1.1727903 0.7280592 1.5045168 0.96619 1.7457019 0.15464711 -1.523175 1.7826905 1.7663924 -2.8997157 0.42141163 -1.70091 -3.4425514 1.0322368 -1.4662629 1.0931871 -3.1050568 -1.209336 -0.68370867 -0.8397961 2.3675032 1.8525399 -0.00054591894 0.40811047 -0.8540165 0.737324 1.8515396 -2.4159932 -1.7534682 -1.3286512 -1.7239283 -1.5053213 -2.5087879 -1.840783 -2.298661 0.33044457 0.19980124 -2.3599799 -0.8801119 -1.3700156 1.0414886 0.13169524 0.19157138 -0.9244123 1.6039033 0.542655 -0.0765582 -1.6077237 0.3999342 -0.9909341 -1.0420989 0.775662	Pyrrolidine is a cyclic amine whose five-membered ring contains four carbon atoms and one nitrogen atom; the parent compound of the pyrrolidine family. It is a saturated organic heteromonocyclic parent, a member of pyrrolidines and an azacycloalkane. It is a conjugate base of a pyrrolidinium ion.
86583458	3.5469697 3.8133075 2.2467275 -9.598579 2.3255541 -6.853709 -2.316092 8.551222 -7.2034016 4.2762384 6.409533 -12.006703 1.3595339 -5.437729 -3.6618 -5.6281347 -4.618357 7.219476 -10.664912 -1.6820594 -8.759534 -5.970914 -0.31426373 -18.434027 -2.9977574 11.553672 1.2914509 9.800434 -7.6337304 -6.2366776 1.118051 -7.444187 -0.7083739 6.9709463 8.084169 7.482167 -7.694619 18.523767 -3.8358817 11.697273 -3.7829387 -13.4052305 -0.38640964 -1.8543162 -12.523382 -0.1444078 -4.277908 4.2088075 -1.539344 8.603351 9.855075 5.167138 7.378725 7.885369 6.6887007 -9.778624 2.9913588 -2.1621654 1.3084096 -3.0778556 -3.1344264 -14.15812 1.2221788 15.696391 9.095757 1.1526257 -1.3502942 -1.9369699 3.3277864 -3.1480799 -0.22705075 -3.0911908 -5.5126095 7.892116 -3.574437 0.339426 -0.19172953 6.290775 0.9462019 1.3762702 -9.782379 -3.4155858 0.7847036 8.207942 3.1335928 -1.3205833 4.775219 4.939137 14.773086 -6.447002 3.734228 9.026774 6.6031117 -2.0847254 0.8849945 -1.1270077 1.4176072 -0.8027067 5.891536 11.123843 7.7121267 6.8163505 -6.783657 -1.5450847 -11.685068 6.99047 2.105573 3.2456927 5.0518794 11.757778 -6.089835 8.169431 -9.621207 -1.3096292 2.862628 -2.163591 -0.6660851 4.4097295 8.8371935 12.854696 15.723795 5.4290953 -10.722662 -1.2935576 4.0717382 -17.951187 8.403119 14.28474 2.3112333 6.2791004 15.917712 -9.620627 -5.125206 5.047399 8.566439 -3.102348 6.9616137 3.4939883 17.412836 -3.0485823 -9.380765 2.0071208 0.88244015 7.458218 14.725486 -19.216328 -6.5272293 13.701307 -9.219041 1.9850248 4.0959783 -0.16342527 -8.353218 3.3040614 -7.0340514 5.090335 8.632885 13.027185 17.700478 0.8471016 -12.080875 3.4417188 -7.3448396 -10.482407 9.969965 1.4079436 7.3541293 12.052623 -5.701519 9.8163595 4.6159935 12.152485 -2.4896722 0.72033006 -3.1105876 -1.7094107 17.583942 6.938647 -16.933765 -19.271769 2.82151 1.975924 -6.6627903 2.116636 9.395001 5.6536684 -3.3277028 0.8571812 8.072334 13.123572 3.7311518 17.244501 -4.96571 -0.9127176 -2.2512648 2.3980172 0.10891481 9.613553 6.821701 1.3236591 -10.110979 -1.1297593 4.73636 4.5050464 2.318736 -11.668611 1.5150234 0.8589047 0.56073684 1.1377857 -5.4091177 -2.019131 6.999132 -11.6890335 0.6846405 -1.7066214 -11.2960415 -2.508038 10.85549 -5.239117 -4.6296744 7.343171 -6.788965 5.7820663 -24.58351 2.2980437 -6.3055615 -0.19737294 -9.633966 11.085521 -1.0159029 3.1944048 -7.92777 -5.3386984 1.3157159 -0.25131315 14.616416 0.58979565 -4.793427 2.668219 -0.95597816 -5.005486 4.2936716 -3.290292 5.241909 4.8554173 3.7523036 -3.293408 -5.8354125 9.67409 7.896486 -1.2651141 -2.1197696 4.511668 0.5643376 -3.796193 7.6054807 -11.024337 -8.747393 -5.431404 1.8309957 -7.477662 -0.25464073 -5.869738 6.813572 0.120491356 0.8366653 -9.499483 10.918584 -4.299981 -7.006626 -5.348722 1.7167926 4.2824545 1.124664 13.746853 -4.984987 -6.0302906 8.93803 -6.5080705 -7.3268275 -2.7202232 -5.232636 -3.8665013 11.978334 5.076457 2.0661695 -0.15379494 8.227058 7.651592 11.941235 3.7541442 7.5560985 -0.52119356 3.797085 -10.2296 7.7332525 -1.24299 6.9971094 6.7207603	2-hydroxyoctacosanoate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion 28:0 and an ultra-long-chain fatty acid anion. It is a conjugate base of a 2-hydroxyoctacosanoic acid.
9223	-0.5794916 2.9323578 -0.697775 -1.531946 0.6636734 -3.822231 -4.5388956 2.2361727 -2.5926366 2.0964773 2.5978482 -2.4536428 -0.08528073 2.9185624 2.6948462 -1.8587139 1.5554013 0.2517985 -4.3573804 1.8925319 -2.312766 -1.0636995 -0.3547702 -2.3243566 0.70145667 -0.7481755 -1.4080241 3.0968719 -0.95039815 -2.5798569 -0.88756037 -0.46062818 1.3978534 0.6120154 -0.05017829 1.6443096 1.6778733 1.163336 -0.15054123 0.036316343 -1.0798542 1.7895554 1.6673665 -2.1778383 0.019200906 -1.9612368 4.1052475 -2.101283 -1.1487894 1.8323908 3.530868 0.25123128 2.0097384 0.7845524 -1.4713485 -0.39168662 -2.3815162 -3.31913 -2.859726 0.9283268 -0.1314278 -0.5972358 -0.37871274 0.69224167 -0.6206687 1.5713737 -0.656371 0.0063021723 -0.088275045 1.2483805 -0.5759664 0.9155655 -0.21811032 1.1760422 -1.1274252 -0.76837856 -2.257579 3.8604033 1.763177 3.0569293 1.481354 -1.3470385 1.5782363 -0.6331657 -1.2473606 -0.43983698 1.1311506 -1.3312161 3.280447 -0.92841864 -0.6507354 -4.1172657 -0.5398714 0.5692902 0.736789 0.15189058 -0.81493044 0.44195098 -2.766801 -0.24313265 -3.0866969 -2.5522342 -1.8265519 -1.4240725 2.139859 0.9691108 0.56818414 -3.1765995 1.6190189 -1.0084991 -1.2568672 -1.592561 -2.2055004 -1.1166186 3.638445 -2.2530506 1.4426789 0.23956165 0.26694366 3.0885258 0.62082034 -0.34938693 -2.023316 -0.9596785 3.9864838 -3.2981267 1.1403149 2.64143 0.027758434 0.50569355 2.1582923 0.9333427 -2.3073466 1.3434019 2.7566736 1.5954933 -1.7403758 -3.564519 -1.3270035 2.5356538 -0.88073915 -0.43228984 0.10102505 2.7544703 5.2115054 -2.1040924 0.5174988 0.5147437 -3.6004777 0.22228563 5.0718694 -2.8295789 -5.4989514 1.2094524 -1.0092225 -0.4482724 0.79146415 -0.5301479 0.22952631 -4.4102263 0.045796085 -0.7199018 -1.2809919 -1.7778003 3.345831 -0.47810355 5.023493 1.9482536 -1.5711565 -2.2014928 -0.14659914 -1.1283264 2.9665923 -0.43475354 1.6144235 -1.9033723 2.06472 -0.4540126 -3.2637446 0.21399604 3.949892 -0.24236342 -3.33694 -0.7364397 1.2572525 1.037296 -3.1879196 1.0680834 -1.5191232 -0.3571294 3.608337 -2.5734067 -0.656666 -0.48228022 -2.931245 -1.9081075 2.5351334 0.2913612 -1.3469646 -0.67600334 0.12983282 -5.158798 0.5783538 2.39423 0.379869 0.37809688 0.20347838 -0.76269865 3.1395502 1.9859545 -0.7992908 3.1575239 0.46103337 0.20910713 2.3455937 1.2344356 -0.83960897 1.6387925 -1.1875325 -2.0283551 1.302737 -4.790244 -3.2538567 -2.9566832 -2.8957353 0.75420034 4.1385007 -0.96885926 1.222073 -1.4837723 1.214313 4.6061554 1.9906132 -0.77549076 -2.172085 -0.69204956 -2.1620328 1.1687512 0.72332305 -1.4256461 0.25098547 -2.7056274 -2.5253797 0.1051268 -0.68559384 -1.1985552 1.5146583 -0.0015589893 -3.1208913 1.4220918 0.5558576 2.970584 2.1788464 -1.510108 -2.1687992 0.47065428 1.5526559 -1.515236 -0.18642089 -3.7857862 -1.1228244 -0.98294884 -1.8643229 2.8800356 -3.406416 -0.8026349 -2.8184087 0.2743059 -0.17516817 3.5880165 1.0594933 -1.2452544 0.72611356 3.4377503 5.6265106 -1.8434536 1.669192 3.1948404 0.10961289 0.18920197 -3.901855 -3.5210645 -1.9993289 4.3410487 1.101773 -1.42834 2.273292 -0.78143036 3.2874072 0.05719269 0.63243663 1.3527942 3.2274895 -0.7562584 1.2886486 -1.9225507 0.675514 0.013138346 -0.011486322 2.5406222	1-benzofuran is a benzofuran consisting of fused benzene and furan rings. It is the parent compound of the class of 1-benzofurans. It is a benzofuran and a member of 1-benzofurans.
44602473	-0.49399164 5.451981 -2.0077684 -5.6730356 0.57707983 -9.403927 -3.0029347 2.329393 -6.5018153 3.8975372 5.798216 -6.6479816 1.0046481 -1.8582734 0.23648703 -4.8734407 1.8769158 -0.64086413 -9.079119 5.588271 -6.7925234 -7.6818185 -0.8972726 -6.637595 -2.4484155 3.1066682 2.4579 2.793321 -4.1523814 -9.017495 -1.4313005 -2.3688514 1.5642005 8.793592 3.0639555 6.2375913 -1.2613153 4.6962566 -2.7045987 8.100608 -5.872793 2.1471744 3.2251596 -2.1584 -8.614654 -0.5505002 3.4128985 0.7342422 -3.149994 4.053832 6.359584 2.829666 2.4010153 3.240653 0.7615566 1.8578522 2.5893884 0.07300183 -2.4633043 -2.770036 1.3380631 -3.5579998 5.3421535 6.7546906 -5.6461926 2.9763381 2.8539565 3.6524885 -2.8167202 0.70531106 -1.9732466 7.8307247 -9.518396 -2.4158483 -2.5116758 -4.253501 -4.8034034 1.764998 2.920008 9.137842 -3.4239848 -5.6626134 -2.1393964 7.4936843 2.937762 -3.089142 1.727634 1.8219966 8.216062 0.29797104 -2.2403467 -3.0105712 -3.146878 7.505945 -0.76419777 4.2705226 0.62684906 0.9747462 -6.7479925 0.7977146 3.2043717 -3.679945 -3.919794 -2.863998 4.0864215 -0.7990251 -3.10949 -3.9604948 -1.9192036 6.728725 -4.9574757 -4.873121 -7.486715 -2.1124737 5.448657 -4.487529 5.84869 3.7343972 0.046654254 7.4705305 3.1232383 -2.0555463 -6.3997636 -1.4833483 8.881691 -10.590118 9.98668 6.386781 1.41759 4.840426 9.107193 0.2172611 -8.741634 7.8080187 9.3165865 -0.5138454 -3.0632167 -2.9113235 9.713022 3.102239 -3.8868017 -1.3902781 1.8181051 5.4960384 13.800617 -10.961285 -4.524523 7.1735377 -7.6394835 1.3798848 5.35536 -3.9509792 -6.976826 3.664268 -1.1415728 -1.2036343 8.530227 3.4267244 6.789948 -9.772632 -6.234834 -1.2925562 -6.946143 -3.863079 2.1449075 -4.39844 16.135593 6.684884 -6.133592 -4.094708 -2.6560678 4.9511766 5.390983 2.1660814 0.07914202 -5.964198 11.190155 8.632697 -11.149858 -8.844277 6.5708175 -1.1517758 -6.8824344 0.6303496 6.895168 1.8986225 -6.2782454 2.3830128 2.647103 2.1625733 11.807544 4.3323097 1.9920278 -5.084797 -3.074445 -1.0229487 7.340351 3.140232 0.22370207 -2.0045116 -2.8212562 -7.326078 4.461564 7.541464 -1.3997086 -1.6473513 5.280318 1.6899083 5.5087824 4.6574254 3.1132526 3.4585645 1.7056811 -0.65881616 6.7008104 4.6676106 -7.773483 1.0192395 1.9064425 -1.2596886 3.3455722 -2.120927 -6.2263265 -1.0334749 -11.949847 -0.9072788 -0.44387722 2.4908621 -4.9163465 3.6433957 1.1367201 7.520494 -4.808362 -3.9469743 0.54120725 2.3237424 1.6364834 -0.8391171 -0.6648674 -2.3294978 3.0857332 -0.9033002 -1.5428493 0.85077965 -0.6130897 -4.5299807 1.9806949 -0.7592422 -5.865933 2.8246531 7.429554 6.3048363 -2.6993175 1.1636564 -4.3060846 3.654831 7.976888 -4.337227 2.3104281 -4.058114 -2.252348 -5.4961867 -7.0124717 0.14721584 -1.2551638 -3.163087 3.2163243 4.6971006 8.36235 -1.1535616 -0.21829055 -1.156665 2.3186505 8.034292 8.573644 -3.7904963 -0.13315806 3.1302092 -2.7552395 -2.147112 -7.228809 -4.1300898 -2.3659055 5.677443 7.1641054 -2.091018 1.4540522 3.9402819 6.5366826 -0.80437666 12.251126 -4.2381587 8.423405 -2.1383476 -2.6983128 -11.821333 1.2899362 1.6978772 5.6965847 4.8668823	Ampicilloyl-butylamine is an amide formed between ampicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It contains an ampicilloyl group. It derives from an ampicillin.
167792	-1.6929309 6.1843133 0.7588711 -2.7815113 -3.550159 -7.186705 -3.5388725 1.3998474 -2.322727 1.2748597 4.660321 -5.268813 -2.2790449 3.1510797 0.1419931 0.12015298 -0.030725006 -1.0324601 -9.944917 3.0658062 -5.2579217 -4.461659 -1.7628744 -3.3431532 -3.1407974 2.222241 1.9309814 3.4127295 -1.6336738 -5.013656 1.4172611 -3.6581686 -1.6749389 3.3949442 5.3278313 4.1562715 -1.0963279 2.9455483 -2.967278 2.031961 -2.639106 -1.7592049 -1.5863049 -1.3515737 -2.7841704 1.6464292 0.44984037 2.7819092 -2.13067 5.1567736 3.9311938 1.4959408 2.2571871 0.9316462 2.608704 0.86813825 1.573071 3.169312 -1.7535783 -2.238951 0.19872451 -4.7879047 4.196533 4.1631384 -1.5901234 0.10546814 3.6481268 0.5950602 -1.5832752 -0.7809266 1.7655798 4.3032527 -2.4759917 0.7783836 -2.9005551 0.3100276 -3.1152077 2.0246253 0.95268834 3.3272817 -3.5131876 -2.8829238 0.70482296 1.9557276 1.8711818 -4.1184587 2.7344508 2.2210364 5.6353436 0.23071948 -0.44500318 -3.30951 -0.19996789 0.5504801 1.681637 3.7126203 -0.28333086 1.3503617 -2.5269907 0.6546238 3.4528716 0.28072286 -3.5507398 -3.9728045 0.9042105 -2.7673085 -3.3915167 5.33815 0.513468 -0.7379559 -2.4969633 -3.5640302 -3.044069 -1.2227442 2.5468574 -1.6812524 -3.6586306 2.8539069 2.4863713 3.5209746 2.264805 2.9181187 -4.713296 0.31213534 1.3538007 -2.749525 3.937666 6.075166 -3.278092 0.5841768 2.577877 2.760178 -3.2711546 1.5886247 4.9389815 -2.3999648 -1.0772012 -1.3710227 6.9497237 0.3214327 -2.3613708 -0.73041475 0.7435244 3.7192612 5.7307386 -5.5654244 -0.7456703 2.6857812 -1.5215575 -0.01825434 1.3226612 -0.25354627 -6.5092425 1.6680906 1.8861815 1.252413 3.274278 3.4089315 4.7673845 -1.5721276 -3.3203719 1.2127343 -0.6109102 -2.8371832 2.4692628 1.1407301 5.8716435 -0.80369186 -0.22759397 2.23179 -0.33799738 5.89549 1.2801806 -2.7374966 -3.0996633 1.3228818 6.73476 5.317081 -2.708424 -6.007126 -2.381606 -1.0904303 -5.396149 1.8169409 2.0027883 -0.074830025 0.4267294 -0.6870637 3.6837213 2.162608 2.5640826 4.196092 1.1553159 -1.2714511 1.4026182 2.3230906 1.9329872 1.3206885 0.03449414 -1.1787999 0.24020326 1.7685201 2.531996 1.3195294 4.2069526 0.23440912 -1.9003924 -0.25402302 2.759247 -0.055580363 4.0541453 -0.5913668 0.007983381 0.9160887 -1.7289976 1.7773988 -0.6678812 0.57349485 3.3129108 -2.7000918 -1.5835848 0.979773 0.68217087 2.6984458 -3.506049 -0.0339939 -2.6369011 1.8919705 -3.4198756 4.1769805 -0.033931598 1.5605683 -0.5469621 0.6406235 3.2470124 -4.388381 1.1275783 -0.10964379 -4.198588 -3.0482063 -1.1268274 -1.1599492 1.7921854 -2.0291898 5.992763 2.3645995 -3.2788606 -1.0460622 -1.4432323 3.0399797 3.3353062 1.9616802 0.8454462 4.5449414 0.85741943 -2.4246128 1.9631141 -1.4949985 -1.4273825 2.7784622 1.8805948 -2.454863 -0.18167183 -1.250872 0.027186446 1.3880396 3.4785576 0.46414626 4.224319 -2.7594922 1.9003924 -1.4587485 -4.7319093 -0.9218353 5.412149 6.1671963 -0.583767 -1.9882116 1.8488771 0.86033666 -1.5153366 1.304306 0.2953164 2.5746691 7.1020136 -0.67459196 -2.7229288 1.0620843 4.868696 3.1033654 1.7541553 -0.7985541 5.8045416 -5.9722986 -1.4719156 -4.1443133 -3.4480338 0.55365103 2.9124193 1.4158278	Aldehydo-D-gulose is the open chain form of D-gulose. It is a D-gulose and an aldehydo-gulose. It is an enantiomer of an aldehydo-L-gulose.
54697088	-1.2329819 9.498061 -6.2973194 -3.7449136 -3.5286167 -12.825032 -8.716103 7.1573954 -1.2697768 7.6308856 8.393873 -11.8223095 0.37439913 8.699937 7.5066643 -4.4654436 3.2021532 0.18702088 -12.751677 5.875198 -8.292376 -10.544951 -1.9106668 -8.448009 1.4316025 -0.3510877 -1.1979494 8.4811 -4.258166 -10.975679 -4.4828663 -5.650443 4.990737 6.762342 0.58087766 10.2536125 0.99267083 4.821552 1.222398 6.5043316 -4.631424 3.6503484 2.0036716 -8.468575 0.24780737 1.0213165 9.16123 -5.2584653 -7.6193857 4.268784 13.469419 -1.3006583 6.475004 9.018082 2.5901563 -1.3669214 -5.7643447 -9.068953 -4.4408045 0.44510323 4.5005956 -4.7317815 -4.75205 -3.2910106 -4.1064477 4.6605053 4.6314015 6.3841796 -3.3020964 3.213894 5.439093 1.3038646 -6.3602734 -1.663999 -5.3710384 -6.0363526 -8.328233 4.2798185 11.153119 10.068891 2.6754081 -9.937627 -0.3623848 1.0738426 0.683938 -3.8811429 -1.768096 2.3034317 7.586807 -1.2615477 -2.0363066 -3.9206011 -0.18746586 1.6566843 -0.8444087 3.036272 6.1548047 -3.886928 -10.98488 -1.7011883 -3.6511688 -7.9454913 -10.935575 -4.2340074 5.4544044 -3.301291 -0.6719167 -6.3033724 1.1757191 2.4830053 -4.7269406 -2.8822486 -5.3890142 -1.6217809 7.952825 0.2715561 4.946839 -1.2768328 2.9711318 8.953592 7.1549516 -6.341189 -6.938296 -5.5093617 8.673016 -5.639132 9.292201 8.681204 -1.011518 2.9780898 9.032452 3.432088 -11.030704 1.2885191 9.096947 7.1697035 0.12608592 -6.467132 7.2991033 9.767255 -2.9588807 -2.6272194 -4.4881244 4.5282726 12.286159 -9.474741 -3.336151 2.1479578 -3.7068372 1.3625313 9.177181 -7.6252756 -16.816195 -0.14160559 -0.17570066 -0.7487491 10.48192 -0.5135528 0.2804612 -5.58641 -2.8319328 0.11268048 -3.687436 -1.6593381 10.804558 -9.776109 12.049989 4.161963 -11.211882 -4.1407876 1.4194467 -0.7150744 8.850655 -1.2185302 4.1670365 -2.5532131 8.187582 5.0193334 -1.5964422 0.9566694 9.669661 -0.7773434 -12.064899 -5.8518696 1.2970445 -2.244753 -13.890885 7.7427707 0.30894327 1.7639824 9.346194 1.5011148 1.6382831 1.8973107 -11.330177 -2.6578531 9.091011 -0.36581784 -2.1228697 -3.0937574 -6.928992 -13.995904 0.10817229 8.582658 -1.7449696 2.9111645 6.3844643 -4.9902496 10.124081 6.826122 -4.6734858 11.927908 3.76604 -0.1875273 10.373869 -2.2329092 -6.840624 1.8982749 3.2130086 -4.959337 2.6421857 -7.536115 -11.588546 -0.29178575 -9.730713 -0.7702664 9.162701 -2.2676961 3.1434367 -7.2295275 4.033179 15.431396 1.5144912 -5.5801597 -1.061159 0.3308777 -1.4577105 -2.4955902 2.9531903 -3.6063507 -0.094365254 -6.183986 -7.377987 3.1272812 -2.7771835 -8.406278 9.101202 4.6141143 -6.277369 0.8659717 6.9234347 7.562233 3.3863578 1.0209001 -6.4957056 -0.526919 6.2577295 -3.3005357 4.4051776 -9.414192 0.68112165 -6.8506823 -6.109291 4.2437277 -10.134384 -1.2982079 0.49059063 1.3945929 1.421966 3.234789 4.756769 1.6074886 4.2984157 15.794685 11.69809 -5.414462 6.922221 6.247822 0.31752956 -1.4944346 -9.033474 -7.139123 -2.8789372 7.2224 8.58688 -6.960332 3.121987 0.53639585 4.2388067 1.0165641 5.7335625 2.5943353 7.0975633 -4.283552 2.8647854 -5.96854 5.386905 0.2976053 4.6575546 8.824109	Aluminon is an ammonium salt that is the ammonium salt of 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid). A dye commonly used to detect the presence of the aluminium ion in an aqueous solution. It has a role as a fluorochrome, a histological dye and an insulin-like growth factor receptor 1 antagonist. It contains an aurintricarboxylate.
12988	0.13806051 1.1150732 0.52224106 -1.8335013 -1.2377515 -0.23387395 -0.7239952 0.78267604 -1.0051714 2.9503915 0.61359924 -1.361474 -0.055711746 1.0938343 0.010595545 -1.0697525 1.667085 -1.1150947 -1.4146817 0.28052127 -1.2574508 -1.9937973 -2.4880803 -2.344696 -1.444044 0.07649194 0.9311706 2.9491827 -0.41847318 -1.1825082 -0.115390755 -0.7754283 -0.55735373 0.770488 2.0356317 0.48317754 -0.8763192 2.1629758 -0.30051634 0.676804 0.07016557 -0.55049604 1.0584431 -0.18325889 -1.1083858 0.19970644 -0.06359512 0.49914 0.06698483 1.8780706 1.072641 -0.7572479 1.4478507 0.9952386 1.1472204 -0.017398924 0.3045449 0.530905 0.30153602 -0.819257 -0.060928747 -1.2832882 0.576825 2.4984353 -0.22857325 0.71124136 0.5441425 -0.9242065 1.2154379 -0.14131437 0.73236305 1.5894263 -1.8031176 0.23545903 -0.62306195 -0.91779625 -1.9567316 1.4743315 0.575688 -0.19256204 -1.8287966 -0.45405215 -0.45358205 0.7562485 1.080352 -0.08641546 0.91123456 0.2639414 2.387899 -0.20170808 -0.61703336 1.4361693 1.00823 0.9353024 -0.4439016 -0.38839355 0.9272377 -0.34138528 0.30493453 0.20368089 1.4512229 -0.16823119 -2.009072 -0.7759151 -1.3871632 0.61902964 -0.83163023 0.40281504 1.2257376 1.465452 -0.9931106 -0.3540218 -1.86205 -0.19469428 -0.26205873 -1.1703327 -0.21284184 0.3774534 0.6611887 2.2045867 1.2168019 0.8803171 -0.4814582 -0.033936113 -0.048285916 -1.9595124 1.5275301 1.2170694 -0.69233984 0.97985834 1.313924 -0.6077379 -2.7081156 1.3600887 1.8168929 0.18834914 -0.056534432 0.6748999 4.6014247 1.0524293 -2.4014711 0.13146323 -0.085056834 2.175956 1.9196681 -4.063075 -0.73415923 1.5221875 -2.9070725 1.6135111 -0.32929942 0.005378036 -2.5855534 1.5208764 1.0728278 -0.086334616 1.3693355 2.9467208 3.3669736 -0.89752245 -2.6159189 0.8172412 -0.5558719 -2.5974307 -0.16487542 -0.016799591 1.194956 1.6960926 -1.4154773 1.5667565 0.49785566 1.444312 0.021539249 0.34256697 -0.7866026 -0.8777118 3.0225496 2.1472259 -0.97039086 -1.5817881 0.7274364 -0.1445143 -1.2469739 0.10990295 1.8839377 -0.050625306 -1.7578385 0.23272693 0.5360902 0.57536656 1.5825973 2.7228317 0.16174403 0.11457812 -0.2915386 0.37455052 1.4779373 0.8228146 0.88129747 0.8706247 -1.1133497 -0.73706305 1.6418144 2.128327 -0.6514404 -1.2269894 0.27738768 -0.31513062 0.7710752 0.91889656 -0.3237034 0.8636389 -0.3267159 -1.9807976 0.31022504 -0.23319504 -1.0129331 -0.61854386 2.302868 -0.2902495 -0.27930352 2.5029626 -1.3437532 2.0032759 -3.2223387 0.7909411 -0.9138435 1.817001 -0.93964624 0.6586767 -0.17562845 -0.039832607 -0.20993415 -1.8359013 0.7617047 0.57628465 1.2870859 -0.32111096 -0.93198687 -0.94294775 0.39262637 0.5722363 0.75062424 -1.4146852 0.55684435 0.30460227 -0.19149062 -0.20756574 -0.5552876 0.68797153 1.1558417 0.6121281 -0.112378426 0.33595785 1.1787171 -0.7218691 1.5601089 -1.6868933 -0.7861017 -0.518657 -0.40469694 -1.8257706 -0.6115264 -1.2228849 -0.06591821 1.0312117 1.4345819 -0.07070665 1.2723782 -0.9525494 -2.1015587 0.23346542 0.9040041 0.7432738 1.019567 0.5974068 -0.33339816 0.0023135655 0.5679548 -0.5763527 -2.7724056 0.62947404 -0.83934784 -0.63782126 1.124378 -1.5488019 -0.76868767 -0.7731552 1.977783 1.2871327 1.752143 0.6050644 1.8161249 0.3172989 -0.10132994 -2.749372 0.69644946 0.5757141 0.99053514 1.6508257	Isopentenyl alcohol is a primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms. It has a role as a metabolite. It is a primary alcohol and a homoallylic alcohol.
974	-0.26862234 1.6384133 -0.898761 -0.74225414 -0.95127183 -3.0586565 -0.7542999 0.9447383 -0.9764206 1.346714 0.083560824 -1.9593738 0.5146181 -1.8251915 -0.8561617 -1.7044578 0.7191676 -0.52699023 -3.0477731 1.2815111 -0.31963107 -1.8094988 -0.42549795 -2.1417584 -0.50266874 0.054178357 0.6332178 1.1621559 -1.133914 -2.3585725 -0.9354838 -0.49734583 0.7478029 2.3967845 0.9104572 1.2256713 -0.8773789 1.195607 1.2499913 2.5814276 -1.5925038 1.4982601 -0.035698555 -0.3065023 -2.4604695 0.40254334 -0.32824203 0.47119564 -1.2672333 0.7393647 1.478493 0.3015856 0.13541725 1.3110378 0.76782835 0.79833853 0.19878022 -0.69345087 -0.24809703 -1.0637724 0.36323035 -0.85771275 0.71607584 0.7168627 -2.5848408 1.8037224 1.4153609 0.839126 -0.15494838 1.0743631 1.8910422 2.146009 -2.6586895 -0.60370773 -1.0552882 -1.1447134 -1.383632 -0.52941746 0.6438091 2.2335422 -1.3409013 -2.0190213 -1.4691517 1.6232746 1.4766711 -1.3294628 -0.99413186 0.97859836 0.10865274 0.42791805 -0.911117 0.13332658 -0.4787847 2.0956795 -0.8419404 -0.010715723 0.7363914 -1.6710324 -1.4245868 -0.73567563 1.4564945 -0.5203049 -1.5083616 -1.0702913 -0.019012079 -0.8168812 -0.5713538 -0.18313453 -0.43229017 0.9319174 0.28771046 -0.5164713 -1.4458333 -0.09556797 1.1406025 -0.5337329 1.6127372 1.5413101 0.24545583 1.3452123 -0.2885788 -0.5888953 -0.77563196 -0.51163566 -0.65144694 -0.6951149 2.5645807 2.0286949 -0.35356286 0.41348273 1.723978 0.2834008 -2.0872297 1.6190281 1.9466407 0.18201663 -0.40675402 0.37030414 3.5431147 0.77752054 0.14114417 -0.6897647 -0.4638875 1.1746217 2.4444036 -2.261703 -1.4276705 1.6347167 -0.81732255 0.5546538 0.5163581 -0.42870295 -1.0943089 -0.19375166 0.88227075 0.37926063 2.732144 0.6371971 1.5021269 -0.81477344 -2.7852108 -0.029983643 0.12885377 -1.0140953 -0.03552864 -2.0640452 3.7851818 1.6226908 -1.7007933 -0.49446183 -0.7052079 0.937778 1.8208176 0.17433146 0.6341422 -0.65452373 2.0982873 2.0425432 -0.8965655 -1.883363 1.147259 -1.3626786 -2.5000863 0.17595527 0.79248613 0.4459157 -1.9796715 -0.12837014 0.8244903 0.16093537 2.8512092 1.3192639 1.4390242 -0.5374691 -1.4336076 0.7811383 2.225872 0.84815294 0.7073805 -0.46634868 -2.392757 -0.866855 -0.05207196 1.705211 -0.836491 -0.58755255 1.660084 0.76251197 1.5280745 1.6939061 0.7773199 0.93966806 0.27128938 -0.5881783 2.581703 0.1667723 -1.4890059 -0.655515 1.7706993 0.32217106 0.014601648 0.63066095 -1.894573 1.4548132 -2.2572832 0.59627414 -0.7167524 0.36931854 -1.6348661 0.81306165 0.039760232 1.1983767 -2.115881 -0.18699676 0.2789494 1.2170352 1.2949638 -0.84252036 -0.9043078 -0.77924657 0.61056316 1.0110477 -0.9162087 0.3427428 -0.42511573 -2.5301676 0.080089614 0.3816648 -0.9394049 -0.271377 2.2577198 -0.17963763 -1.2438266 1.294024 -0.19003484 1.1554214 1.2553918 -1.092998 0.71931016 -1.025409 -0.07050001 -2.3588002 -0.3185993 -0.74517226 0.007716283 0.26197025 1.161867 1.208867 0.75046974 -0.90718 -1.297713 0.91522706 1.4123096 1.5384593 0.58152163 -0.37906432 -0.72574604 -0.287892 -0.9220022 -0.047721595 -1.2311922 -0.34993842 1.0873394 -1.1156203 -0.027622238 -1.1079581 0.6313631 0.3736654 0.16591075 -0.74147713 2.6845198 -1.5162067 0.6311237 -0.5751969 -0.1042502 -1.6354892 0.98160046 0.1542975 1.7451622 1.6242905	Oxamic acid is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of oxalic acid with ammonia. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an oxamate.
21139800	-0.5351447 5.327396 -3.2668862 -0.039811626 -3.8978512 -0.58639383 -0.90132403 0.95807624 2.0876474 0.26834762 1.5569675 -2.62054 1.7192805 3.7668548 0.4514349 -1.3943794 1.2061149 1.9087737 -4.915807 1.0807204 -1.5704317 -3.1007745 -0.7837956 -0.14244159 -3.9644825 -0.3628424 -1.155159 0.85188824 -0.86632305 -3.8977032 -2.0385036 -1.4751937 2.4905162 4.851548 3.0133305 2.6000626 -0.43931213 0.50076777 -0.440222 -0.3340459 0.52421314 0.10900339 0.19774076 -3.96466 -1.7946903 -0.16060291 1.5705369 1.3467578 -1.8285753 -1.1346442 3.5405176 -2.0333972 1.030937 2.9572725 -0.48142344 0.43607086 -0.3597842 -2.8883708 -0.771915 0.4424734 0.58588654 0.2584557 -1.7896553 2.0198054 -3.0056736 -0.16789821 1.7029711 4.642203 -1.2263035 -0.2546176 -1.1321892 0.90831643 -2.2802672 -3.0836735 0.60871047 -1.5780938 -1.6060494 3.71875 3.7801332 5.848463 1.7323941 -3.2893603 2.2596338 4.4101453 -0.9430045 -0.014335424 1.3158077 0.31679398 2.5980904 -3.2890978 -1.8450416 -0.64080715 -0.30745298 -0.93600637 -1.598901 3.8988602 1.8906997 -0.74939495 -2.0413766 -0.36307195 -1.0165188 -3.5252366 -3.3170016 -1.3436892 4.359545 -1.436847 3.0279 -1.6901771 -2.361178 3.406272 -0.7248447 -1.1221294 -2.0149808 -1.3801605 3.9986014 1.3415356 1.1242985 -3.0489366 2.120652 3.120651 1.649237 -1.9646567 -7.36202 -1.7954043 3.6655207 -3.8154163 5.1409063 1.3127548 2.2445557 3.0386357 2.3941565 -2.6238017 -4.110134 -0.30126786 7.284541 1.4894158 2.8505337 -0.96994936 3.8274708 5.0207167 -0.0026317835 -0.86224174 -2.3964434 2.4626858 3.5442126 -0.6541171 -4.036586 3.8951557 -0.95690155 -0.50361824 2.1248043 1.628901 -9.610914 -0.21260123 -0.8127895 -1.5842036 5.2207365 1.5802643 -0.6576021 -4.225017 1.1137843 1.0872943 -4.948459 1.5293807 1.6940427 -4.542104 5.895281 1.7869906 -2.974842 -1.8868327 -1.4259864 -0.43627414 3.3387103 -2.6571155 1.0866272 -1.4187281 1.9154732 1.8339338 2.1795683 4.0537 -0.7932017 -2.6287823 -2.6341214 -2.251397 1.5789846 -2.8020582 -3.6698816 5.887471 1.586313 -1.0579821 5.567115 4.0449047 -0.3750813 -2.1949427 -1.1754777 0.4344539 4.3226357 -1.9157808 0.26593715 -0.18951991 -0.43113518 -3.2897775 1.8196356 4.5578766 0.06543487 2.0276816 1.7956481 -4.061003 3.0101335 2.2619648 1.7844255 4.706892 3.477882 0.45889676 5.707121 -0.50671196 -0.1865184 2.7831511 -0.3747099 2.3307915 3.285038 -8.128673 -1.3567117 -0.9588531 -6.1171093 -2.6906464 2.934507 -3.9902341 0.9638455 -3.2371144 0.44451463 3.6212466 2.346663 -1.2370195 0.39951843 -0.82854176 1.3397728 0.9769944 2.9421923 -1.664484 2.0960917 -5.147189 -4.4735355 1.1918942 -0.71316063 -3.7377884 2.1126657 2.0627015 -0.928883 -1.1292908 4.912772 0.7826984 0.34821308 0.8780469 -1.077783 1.8969864 1.6323584 -2.4558353 1.3210577 -3.002483 -0.57151604 -2.3294501 -4.881569 2.5881634 -3.250302 -0.9260218 0.39717042 -0.32183158 1.5126665 0.27552077 1.3043984 0.65331656 -0.41574854 5.0621324 3.032829 -1.5902774 3.6826866 2.4775903 -0.8528936 -4.061937 -2.4629426 -3.2123508 -1.8239162 2.818742 4.492126 -3.1912303 -3.297931 2.2219102 2.5516403 -0.13906676 1.00713 -1.1918315 5.2453837 -1.8823396 1.3617861 -2.7809923 3.1610413 -0.7103559 0.9952629 1.5361471	5-hydroxyisouric acid anion is the conjugate base of 5-hydroxyisouric acid. It is a urate(1-) and an oxopurine. It is a conjugate base of a 5-hydroxyisouric acid.
135398626	2.3927917 15.857375 3.2636602 -0.028787076 4.078596 -23.916613 -1.102454 8.409557 14.752044 5.361153 5.875322 -12.113837 -8.505002 15.254643 4.9616737 -5.04387 4.4630237 -4.464527 -29.85407 12.337238 -12.260791 -15.718698 -16.284267 -6.2835546 -13.619471 2.4300802 -1.4647552 9.165776 -0.13880244 -9.685833 1.3540171 -0.081864625 4.4364223 10.097783 20.858742 1.7228544 -0.67029935 10.750815 2.2294111 -3.731618 -11.292984 3.6192904 -3.6995034 -4.1775556 -8.594612 1.7581943 3.626059 4.1134715 0.029115558 11.618154 14.491435 -4.9459724 9.79354 5.2181115 15.141544 -4.293175 -2.8533335 0.33617294 -9.386868 -5.705633 3.6421614 -6.359295 4.2890754 6.1640406 -6.2421823 0.19737376 3.9852676 5.3056126 1.4158858 -4.558732 2.063701 4.906324 -13.871259 3.4753869 -0.68595225 -1.9599849 -16.983433 13.00854 2.5318296 4.5957494 -5.958431 -11.031793 -1.728099 4.074295 0.02221223 -0.28323248 13.989806 6.019977 9.018881 -7.8784795 -2.8474245 -2.401124 2.2759566 -0.09911011 -5.96945 -1.5772233 11.51402 0.67190903 2.2512836 -1.8697331 7.5930834 2.4041965 -15.676765 -0.03441114 7.5480633 -0.22877494 4.5859165 0.34897855 3.9587104 10.205939 -11.524192 0.55973756 -0.20539972 -3.5241706 19.63146 -5.2450776 -2.389479 0.55385023 15.0406 9.544372 15.395771 -0.4877015 -23.266327 -2.348998 9.402639 -19.320923 22.980501 10.443941 -7.067573 13.941046 3.9967675 3.7120023 -15.79043 15.546491 27.358864 4.438579 11.222808 -1.8373977 18.51543 16.97716 -2.0771835 -4.033727 3.9185197 9.108908 24.888506 -7.3126726 -6.0832863 22.548592 -17.455765 1.9184464 14.373301 4.476387 -21.864311 -0.45168024 -1.9806168 6.004811 20.552317 13.411497 17.120972 -8.33914 -11.978947 1.3747159 -17.638046 -4.3417764 6.9112554 -10.457144 30.776123 8.060066 -11.089916 -1.9621966 7.836715 7.8152733 12.0332 -8.197311 -0.155554 -2.0277596 14.516912 7.222429 6.278362 2.9742305 -8.3145075 1.6042598 -6.5430655 -4.3231864 6.8100533 -6.0440264 2.5522203 -6.182921 2.2565908 -5.7935224 12.662841 6.9164395 1.5285097 2.2710917 -6.0051947 6.8669896 0.6562245 -4.3298674 -3.4801822 -0.36844695 -1.7143062 -6.8768444 8.582303 15.0992985 7.67476 4.501422 -0.54184353 -4.2219763 7.359284 11.383709 3.6651773 1.8551719 -5.749339 5.0756073 -3.9663823 9.481 1.4173698 5.881029 6.3059587 -5.500835 -3.8980343 -14.204078 -4.1554723 5.8517947 -7.4966097 -13.425697 -6.546556 -5.3423443 5.8092027 -2.775213 -1.583904 7.1108727 1.5665435 0.9482416 -2.889079 -0.13107099 15.072703 -2.2322793 -6.2501106 -5.357126 0.68385834 -7.480228 -5.0448422 -3.6300762 10.438562 0.47202307 2.6808388 -5.8587627 -0.3047906 -2.639807 7.1054754 5.4019628 0.46887296 4.105897 4.9347324 12.040903 -1.3255013 -18.786497 -6.673993 -0.25714964 -6.0059967 -5.2584987 0.33172938 1.9352825 2.5557754 -4.5534987 5.008938 3.5939872 5.7464786 -1.0723219 1.3418523 6.128495 5.718617 -3.4988022 19.14946 11.363473 3.744208 -11.049299 3.6565888 5.3370495 5.072875 -8.812726 -3.6844902 -0.6796171 9.52618 -11.459031 -4.0856247 -8.163227 8.197014 -2.0360982 4.779052 -3.5535216 16.677542 -5.4585176 4.411065 -12.114152 -5.347392 0.68728834 4.0382714 5.911338	GDP-alpha-D-mannose(2-) is conjugate base of GDP-alpha-D-mannose arising from deprotonation of both free OH groups of the diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a GDP-alpha-D-mannose.
45934626	4.8239493 3.799069 -2.6160533 -1.5578563 -0.5335072 -0.9394156 -6.0267086 1.3788137 -2.9002051 5.5270767 4.645394 -5.372233 -0.886709 0.23085436 -0.6435341 -2.5214152 3.791991 -0.88383913 -5.4787655 2.0248141 -1.9108148 -1.9738864 -7.9125695 0.2940007 -4.0873103 2.8750458 -0.8922453 6.0670147 -0.14991207 -3.6937296 3.2436116 0.09983954 -0.3629336 4.1852775 7.0726967 -3.842084 -1.9517759 1.2482268 0.68032604 -0.75955766 -6.243667 1.4861104 4.5992928 -0.23942421 -2.6501973 -1.3395835 -0.07285102 -1.0693086 -4.8211627 2.9491687 2.6498075 -2.1384954 0.66451627 -0.28361258 0.6797897 4.3816066 -0.4564271 2.885122 -2.8786027 -0.98111784 5.0214095 -4.571409 0.29740465 5.6900697 -1.0657508 1.2994611 2.1481688 2.8053772 0.8902115 -1.8767471 -0.73545074 0.46195692 -3.7238314 -1.2161242 1.8797952 -0.7652088 0.6606214 6.174545 1.294961 5.154345 -5.037847 -1.9340329 -2.2692108 6.2464175 1.8623528 -4.1182857 2.070242 -2.0765522 7.682215 -1.9260925 1.0173678 -0.5560449 -3.7865617 1.009075 -3.4318094 2.9525654 -2.1548772 -2.2656631 -1.5825354 0.23844229 2.883402 -3.862864 -4.6495175 0.17634751 4.426231 1.8073167 -0.3842966 -2.8256123 -2.5180442 3.8014946 -2.1864686 2.2792068 1.9635283 1.6726785 8.471945 -2.9283578 1.1991394 -0.8805332 3.983157 5.12524 0.58155715 1.3770398 -3.4395545 -0.13108036 2.044592 -6.520326 5.71922 3.6000023 0.62839395 3.526279 2.320415 1.6164328 -5.4274406 5.4376163 5.5745244 -0.2246407 2.4541466 1.9394678 5.2267466 2.320903 1.3787949 -1.8664566 2.7229774 3.1696072 0.020856468 -2.7043517 -3.5828366 6.802022 -3.4397955 0.00073914044 -1.8311846 2.2987256 -1.1761184 0.52451766 0.8981274 0.026137788 4.5479517 3.1139128 3.6971562 -2.0190043 -3.369796 -1.9457473 -3.787105 -3.915177 -1.1062198 -2.8458338 8.0857115 3.319638 -2.1382117 -2.380772 -2.6301508 1.7069029 1.4166232 -1.1044723 -1.8063678 -1.1581638 -0.69680387 2.4726725 -3.3946834 -2.9132183 -1.719318 0.27845818 -4.949457 0.29737768 3.6173987 1.5687109 1.217607 -1.7554796 1.9464163 1.7555307 5.8551645 3.950771 1.416593 -0.06677146 -2.4055705 1.7233423 2.7193244 -0.8180512 2.9766068 1.4631485 0.91135204 0.14151546 0.96321064 6.140143 1.8628647 0.23691525 2.7261443 1.7101665 -0.010966986 4.7913494 0.7343034 -1.7327349 -1.6404077 -3.8460968 2.194617 1.2411786 1.0061312 -3.1200306 0.37874168 2.364068 3.9535105 -5.142895 -2.6189165 -0.42336735 -2.2323956 -2.272327 -4.110533 -2.9379618 -2.2022247 4.0696464 -4.4019427 -2.0087414 0.79314494 1.7404139 1.7382481 3.6569839 3.1769698 1.050786 -0.68135226 -4.367084 -0.5488997 -1.0051233 -4.953105 1.5830897 -3.0099332 -2.1693416 1.9356706 1.047057 -2.5281866 -1.123921 4.1871386 -0.21196064 0.95084125 5.14283 1.0162668 6.265396 1.7028034 -5.332686 -0.66498023 -2.449779 -3.9569674 0.8169524 -1.1999296 0.38031507 0.3444714 -2.6351902 -0.6438701 0.27536735 4.9759526 2.711188 -2.382364 0.37258685 -0.4193477 1.3943979 5.1182914 -1.5785011 -0.6071372 -0.28273803 -2.6159468 -0.82167387 -2.3499787 -5.2806845 -1.3781872 0.5016925 2.2710652 -5.132822 -5.1994686 -2.8574963 2.8715298 0.5862895 3.1133177 -2.1046548 4.7270393 0.66690123 -0.4456088 -7.239897 1.2089951 -1.5274093 -0.26382646 4.3281403	Guanadrel(1+) is a guanidinium ion resulting from the protonation of the guanidyl group of guanadrel. It is a conjugate acid of a guanadrel.
71464560	1.8619092 3.8560758 1.8318205 -8.090027 4.0538926 -8.409246 -2.611796 5.2724676 -6.7346826 3.5386138 7.0245624 -11.14688 0.548449 -0.42850813 -1.7922994 -4.971889 -3.781937 3.9239085 -13.428614 1.2329876 -7.259513 -7.6723866 0.78549016 -12.672334 -3.8889906 8.027086 0.6325804 11.470764 -5.6157565 -8.999637 0.344652 -8.1305 -3.1355565 5.894487 7.511779 7.849986 -5.7181654 17.169022 -1.3824569 10.51052 -5.0818477 -8.298608 -2.4104745 -1.9847147 -13.30641 0.588628 -0.6156088 1.9990864 -0.07616143 6.7201314 9.118911 3.246112 7.7318525 3.2968686 7.622377 -7.678219 4.167089 -0.86878645 -0.89349365 -4.588361 -0.7337039 -12.76549 4.0408654 12.53988 4.3104606 2.4945774 1.2840242 -1.3672826 4.2004027 -3.7278924 -0.32640678 0.94349647 -7.1771116 7.23077 -2.7953007 1.7260633 -4.385584 5.337608 1.7355967 5.0449424 -8.026473 -2.1425722 -0.88723797 7.4846506 3.6528335 -2.9101384 5.0116014 4.7466927 12.514187 -3.6995177 -0.10404678 5.953768 5.5487614 -0.92664194 -1.0059571 1.601524 2.7793555 0.0531464 4.6896243 6.473706 6.3304286 3.6285784 -4.4554534 -2.6128964 -11.811961 3.8766906 -0.6342323 -0.95247704 3.8393517 11.839965 -7.7179885 3.1528444 -11.521367 -1.461361 3.6836743 2.9672225 -0.36298868 5.6571546 6.237919 8.374893 13.133934 1.9348867 -7.5012846 -1.1664797 2.4606695 -18.749739 11.219021 15.803421 -0.10090199 6.9416337 13.049194 -7.4884176 -6.1963024 4.7755446 6.915293 -1.5070301 3.7126284 2.530157 17.304733 -0.72504985 -8.974283 1.24032 -0.26442248 5.713763 14.331764 -16.163536 -2.2558928 10.957966 -7.94962 1.6567225 3.8481774 -0.48440254 -12.258529 3.0010626 -5.6005454 5.182801 6.6831913 11.278575 16.862997 -0.8177137 -10.793272 5.5066476 -5.6343474 -10.236952 7.9719067 -2.0795693 6.9145164 11.154633 -4.109093 8.994475 5.803599 12.414172 -0.18942483 4.385109 -1.6451998 0.018942669 18.137815 6.5213966 -13.3041935 -16.336555 3.865257 1.49189 -6.9199777 -2.198496 8.260039 4.3574724 -8.056404 3.6638753 6.0768046 10.6312685 7.9003487 17.230835 -2.4040983 -1.7562621 -1.2848392 0.85930425 1.8547009 8.530263 5.2184987 1.0512774 -8.265461 -1.675414 3.6313956 3.0692024 4.172359 -6.078024 2.3564506 -0.13631874 3.2610915 3.235542 -4.3574123 -1.1006563 3.8666425 -7.749 -1.4392967 0.18009318 -7.7138376 -1.1157577 10.10558 -3.9430728 -3.1965241 7.907548 -5.4487705 4.878325 -19.932846 0.32659054 -6.1079493 1.8622112 -6.4503965 7.264839 4.2736325 4.732154 -6.6830473 -7.7200975 5.315233 1.090407 13.321233 -0.5106946 -6.5566626 0.656284 -0.71997833 -0.95399576 4.196154 -3.6278026 5.6892157 2.3062608 0.47940952 -0.7186355 -5.0720496 5.775764 6.7032294 3.2508957 -1.6249715 2.637847 0.18816346 -2.2053714 8.267734 -6.4138775 -5.773265 -4.3678274 4.2674494 -7.8473797 0.63321316 -6.12688 8.457253 2.5139277 1.1115228 -7.429744 9.457201 -3.3179643 -6.0246997 -3.4909868 4.022715 6.0516205 4.4038672 9.794943 -3.3217874 -5.288528 5.3505955 -7.2791295 -6.3489423 -1.4396397 -3.1903186 -0.9418273 9.025024 4.6443 4.376987 -2.47849 5.121082 1.9608567 12.04608 4.7462087 7.6164536 -4.11672 3.3730521 -13.099576 2.2987204 2.9019353 6.0185924 7.0352116	3-hydroxyoctadecanoylcarnitine is an O-acylcarnitine having 3-hydroxyoctadecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
127115	-1.2967137 1.8482312 -1.5937765 -1.4118516 0.5679874 -5.495826 -2.700455 2.119694 -0.6135909 1.3664507 2.3190215 -4.56891 0.20327772 3.139654 3.1988637 -0.28400815 2.4313645 -0.42855978 -5.670377 2.6650398 -1.9740901 -3.7052436 0.14545937 -3.5204117 1.0728883 0.2969104 -0.83517355 2.7207217 -1.8468626 -2.983951 -0.7030587 -1.0616734 2.226307 3.6261747 -0.025196373 2.9393272 0.284537 1.6621047 0.9971592 -0.16152811 -2.04835 1.9052396 0.13512938 -2.9044785 -0.3776878 -0.30337176 3.2585673 -1.2466288 -0.042435557 3.5809977 3.1077065 -0.4672715 1.2267952 1.765867 -0.30959994 0.6847614 -3.1764474 -2.3354504 -1.0160385 -1.3803167 -0.37790692 -1.9230133 0.3917917 0.45665333 -1.5668781 -0.11889602 0.99663293 1.0150809 -1.2724785 2.4307368 2.807469 0.9908211 -1.823959 -0.33979687 -2.0951047 -2.017386 -3.3888626 3.4238577 3.812312 3.8228989 1.1311235 -2.8270385 -0.5422042 0.7021679 0.44827294 -0.8817153 -0.6818414 -0.05759657 3.7744355 -0.9482881 -1.0417044 -2.7691255 -0.59610987 0.9014651 0.74811065 0.00024792552 1.3286067 -1.001811 -3.9878519 -0.3902734 -0.41445923 -2.7632647 -3.2210407 -0.5956745 1.7650496 -0.012276746 -0.13464731 -2.0527234 0.9980732 -0.02099818 -1.8836739 -1.3331997 -1.2393005 -0.6213369 3.7947495 -1.5895631 2.1951375 0.18715963 0.9739648 3.9087157 1.773426 -1.4910892 -2.6208549 -1.4181367 3.4747443 -1.8725859 3.4138985 3.342709 -1.3699431 0.86906236 1.9204978 1.4184546 -4.1637816 0.1722907 4.520295 2.0432143 -1.1840991 -1.1817325 3.2610335 3.3745573 -1.3833355 -0.91812205 -0.84019256 1.2780364 5.2870946 -4.0189886 -1.5451537 1.1151432 -3.5226905 1.4999006 4.4004903 -2.035674 -5.890355 0.5154172 -0.875856 1.799319 4.0862846 0.25373673 0.87821245 -3.837082 -1.1076157 -1.4472187 -0.8792624 -1.3548244 3.5008326 -2.908978 5.6988506 1.8648137 -1.5207903 -2.2997262 -0.012656622 -0.60810184 3.9699295 -0.74409187 1.6725105 -0.6700169 2.9471657 1.4133759 -1.0605412 0.7377252 2.5207632 -1.1912596 -4.0026507 -1.971792 2.7761343 0.18287204 -3.2445056 0.7801023 0.47442642 1.3567029 4.2874455 -0.82550985 0.50450975 0.68048847 -4.1700335 -0.5333547 2.2986622 -0.80793643 -0.5183039 -2.2364206 -0.66294926 -3.8157232 0.9365143 1.631275 -1.2121882 -0.07078711 1.3129463 -1.8301243 3.1433277 1.9777154 -0.6858392 4.3491683 0.41456276 0.19334367 3.2793756 0.28592157 -1.0725975 1.8578427 0.5569337 -1.9966149 0.74355024 -3.6024518 -4.475841 -0.15881361 -3.5842867 -0.42509043 1.5735528 -1.0202842 0.023193419 -2.4003139 1.5971903 5.6426163 0.20498717 -1.3562714 -1.5390047 1.0150542 -0.42791986 0.30109304 1.1071136 -1.447212 0.6902556 -1.6955636 -1.8690785 1.5439733 -0.85772836 -2.66404 2.0984416 -0.0932583 -1.2784392 0.7010215 2.3191218 3.3185775 1.1330397 0.9403055 -1.8144784 0.51267374 1.7183366 -2.2521017 0.8137009 -3.6020465 -0.23979843 -2.3198829 -2.8125794 2.1304333 -3.5929837 -0.8288626 0.5834846 0.9183832 0.10898117 1.8793725 0.20429231 0.06476441 0.9129113 5.054676 4.6093135 -1.989769 1.5829604 2.0379164 -0.081507295 -0.06777817 -2.7280138 -2.529049 -0.14347538 2.47558 2.5160022 -3.0865562 1.9896523 0.11506812 1.7000734 -0.5437572 1.9543172 -0.51152545 2.695496 -1.3851404 0.27711773 -3.2565951 1.5581725 -1.3145145 1.12069 2.038181	3-amino-5-hydroxybenzoic acid is a monohydroxybenzoic acid that is 3-hydroxybenzoic acid carrying an additional amino substitutent at position 4. It is an aminobenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-amino-5-hydroxybenzoate.
159287	-4.3235564 1.765306 -0.8819244 -3.0207117 0.29698214 -9.252468 -6.677515 -0.41804075 -0.96574515 0.65771735 10.440449 -10.622533 1.5020195 16.280869 10.8776045 1.7232872 6.6789155 0.22825861 -14.852705 7.149667 -2.5782607 -6.8570466 4.269617 -7.1965237 1.8127764 -0.0463558 -1.4353838 10.735987 -2.7680802 -1.1054964 1.2374892 -1.1707487 5.5930586 5.024474 -0.30493423 4.530784 -0.58428335 2.2478034 1.7405888 -3.4959195 -1.6609762 1.8234822 -2.3650982 -9.370637 5.667875 -4.2708635 9.346149 -6.697528 4.387387 9.646618 6.765912 -1.0530988 3.7831056 4.8975515 -1.2121433 4.237186 -8.3331 -2.980378 -3.6337757 -2.4891875 -5.55064 -4.6291337 -3.729112 3.798355 0.68272996 -4.7502027 1.8907692 1.6927885 -1.699101 5.4644322 5.7098002 -1.7429358 -0.68590474 1.7579557 -3.9923694 -4.6714344 -9.340302 13.7133045 10.41147 8.661079 0.77613646 -5.6940536 -1.255914 -0.34835276 2.4406142 -1.667757 -2.5518441 -5.0547028 13.633053 -4.307181 -1.9196489 -8.282442 0.37957942 -0.9809327 4.4758344 2.6953425 2.823567 1.3001447 -4.81587 0.71824956 2.1434793 -10.138711 -9.70998 -3.8124332 5.7078915 2.1262677 -0.9802988 -5.942505 4.0129156 -2.5173948 -6.1442165 -2.04754 -4.010282 -0.46641135 9.887181 -5.00109 1.3582907 -1.3900427 2.808194 7.5604806 6.5759773 0.04935326 -5.497015 -2.1121347 9.727973 -8.936693 5.5365696 7.0779886 -7.7864103 1.6456515 1.6379508 1.560542 -10.410418 -1.0207791 13.004866 7.5682774 -2.2911274 -5.149753 5.783874 9.109246 -5.7453847 -2.6362593 -3.8899584 4.3690643 12.097955 -9.599723 -1.9640126 -0.6437055 -6.9629607 2.2643585 10.025645 -2.7332456 -17.211693 4.177608 -4.219454 6.5575953 8.037078 0.8918905 -0.40315002 -9.427516 -4.6518354 0.9167822 -0.8607931 -3.2103996 11.916809 -4.449444 11.864118 5.8066926 -1.3831908 -5.5001755 0.82245934 3.5987222 7.6344557 -3.2004716 3.249 -0.48675996 5.3773913 2.3748825 -5.379673 3.1775768 4.001644 -2.6321445 -10.227842 -4.7694435 5.6684613 -3.5846527 -6.6767974 3.9129786 -0.0925521 3.3679945 3.6812563 -1.6388081 2.113311 0.61901486 -7.936148 -0.39236885 4.2440076 -4.6536775 -1.1685524 -3.0892806 4.3144236 -8.03553 4.1272216 1.9379233 -1.1903456 -1.4559742 -3.148292 -0.7215648 5.413453 2.9116051 -2.7616992 7.4146214 -0.48839176 -1.1403936 4.5190725 0.39348036 -1.0352038 6.9005637 -0.12715104 -3.9881308 3.7340617 -8.991799 -5.624495 -0.832148 -6.2214117 -2.421784 8.481955 -3.7742302 1.0518328 -6.310157 5.18866 10.874271 2.3381245 -2.7420568 -4.4816513 0.13835533 -3.7822678 1.9478947 -0.4746273 -3.2134645 1.0319861 -6.408305 -4.711876 -0.19994213 3.1477008 -1.0404689 2.8304124 -1.5101867 -1.8044021 2.031724 -1.1206974 6.648097 5.5171275 2.447197 -4.2504683 -1.3115335 1.6617754 -7.082172 2.075651 -6.072613 -0.9756508 -6.8998675 -5.549127 5.232347 -8.297621 0.7810755 -1.3173037 1.56705 -0.23838511 6.14838 4.000267 -4.843154 -0.71055645 13.105957 10.314828 -2.8883882 5.5155854 6.911781 4.66016 -0.41998133 -10.264679 -7.396638 -7.0727434 7.2660522 8.558432 -6.2750373 6.0418863 -0.84117526 7.609708 1.0398736 0.3929917 1.1736147 8.012685 -3.0004804 3.1486752 -4.5963306 2.2288249 -4.1713266 3.4881253 4.7678356	Malvidin is an anthocyanidin cation that is delphinidin carrying methyl substituents at positions 3' and 5'. It has a role as a biological pigment and a metabolite. It derives from a delphinidin. It is a conjugate acid of a malvidin(1-).
86289570	4.002086 7.6154346 3.9489393 -8.063426 3.9393806 -7.1104093 -3.185824 6.9991665 -3.1126614 4.4139347 10.0290575 -7.816667 0.60275805 -2.5607593 -1.5626222 -5.424026 -2.9814806 6.1722646 -11.946391 0.018754467 -8.323892 -5.255744 -2.6276436 -13.87358 -5.3173738 7.190802 -0.5234204 11.402146 -7.3216987 -6.60283 0.94188076 -5.9852095 -3.010567 6.5957093 9.934799 5.940165 -4.566231 17.27918 -2.1782784 4.339064 -4.653028 -9.112993 -2.439603 -6.370355 -11.707016 -0.10836081 0.15903151 2.9197779 -0.99048877 7.152473 12.152465 1.8438056 7.582954 5.448821 7.697976 -9.955387 1.5907044 -2.6667898 -3.0086997 -4.9710994 -1.1410213 -11.224377 3.3460095 14.2668 5.655426 1.6905547 1.4071007 -4.709771 6.6805 -0.7288333 -0.42474774 0.8686616 -6.9776745 7.0870504 -3.2874932 2.2367246 -5.2819796 7.609689 1.7197545 3.5504699 -8.280957 -3.3881052 -0.26476187 5.445745 1.2715104 -1.3550401 7.676985 6.2571654 16.1805 -5.104059 1.2983627 6.503116 5.8601437 -2.14145 -3.5154898 -0.95913875 5.839081 -1.9331639 8.239419 7.3619304 8.480428 6.960418 -5.979518 -2.1432354 -10.708661 3.3232436 3.8021338 -2.449628 4.2418594 13.112101 -7.445846 3.0326056 -10.398633 0.2605616 6.453446 0.88718444 -3.1914139 1.5718584 7.6714516 9.34886 14.555805 3.3076491 -11.747132 -1.2026254 5.3456793 -20.375454 13.063707 14.175071 2.708027 9.893827 13.329199 -6.8396974 -6.966925 8.301181 9.848648 -0.907303 6.3122025 4.076436 17.764826 2.012624 -7.3822203 -0.0514426 -0.7674074 5.941127 15.014217 -18.01943 -2.9206932 16.993052 -11.047453 2.2032278 5.4911985 3.4716356 -9.042323 1.0021621 -4.8829865 5.750159 8.765662 14.689805 18.014683 -1.7683525 -12.199899 1.7452066 -9.276077 -8.911861 9.923061 -1.5694638 9.04746 10.010631 -10.437781 9.973663 8.89789 12.527704 -0.6239016 -1.2144557 -3.5949523 -3.775312 18.564415 7.0064907 -10.499089 -15.819418 0.72260773 2.9202883 -5.9751005 0.25806206 6.232854 4.8771544 -1.0843031 1.7919846 6.4691296 8.441277 3.7492087 17.348848 -2.7152789 -0.3438181 -2.7654765 0.74011326 1.1706051 6.7424297 3.627028 2.619669 -12.30065 -1.841942 4.900754 7.363482 3.6548543 -5.755077 0.56555164 0.9691361 0.29700956 4.482264 -6.5242867 -4.2368217 3.259481 -10.192388 -3.2692077 1.1186823 -7.075623 0.6593719 13.239212 -1.901039 -3.9139736 6.21698 -6.3114324 5.6302304 -19.76726 -0.11275442 -6.156471 0.024510592 -6.5925016 7.5777216 0.23150146 5.508738 -6.6031904 -5.9423733 2.4014418 0.5450704 15.087592 -0.11656771 -5.5433836 1.9223063 2.706272 -0.6578555 4.287814 -5.634021 6.3559885 2.1441333 2.1614199 -1.8384578 -3.5905247 8.292288 5.6635 -0.66067725 1.3631583 0.67490816 1.5893514 -1.7418641 4.3578506 -12.777627 -5.3491573 -3.365203 3.2807732 -5.113984 1.4324746 -6.4748974 10.140719 -1.5396148 -0.58670306 -5.0894146 8.441611 -4.8297644 -5.698295 -2.326687 4.146013 -0.072313994 6.2376623 13.400777 -3.953183 -10.463378 7.325565 -1.7749879 -1.7964987 -4.5210767 -7.3368626 -3.6147187 11.917088 1.9025681 2.5869017 -3.232213 6.8440175 4.1915245 10.149606 2.9831913 8.122419 -3.3594754 7.000814 -10.552939 1.0916996 0.60362846 4.7818418 7.458421	1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and acetyl respectively; major species at pH 7.3. It is a tautomer of a 1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine.
86296	-0.17341931 5.9152384 -3.1286683 -2.7795012 0.8802892 -2.0803764 -8.371086 1.9799483 -3.110048 3.6352017 4.676221 -3.5521882 2.8202162 6.4646316 2.5696256 -4.0591345 2.649797 1.3583325 -8.639309 3.1079118 -1.4525416 0.014228448 -0.60312736 -4.2041264 -1.8598554 -0.21103115 -1.0617228 5.3219366 -1.9542248 -5.7730904 -0.23125315 1.0032581 0.92685294 5.159014 1.9012302 3.464416 2.0178375 3.1368067 1.5733594 -2.7839563 -0.8898588 2.0333612 1.0514815 -3.3799345 -3.1979961 -2.8012033 6.2022166 -3.3630002 -0.8838609 2.2763295 6.2003613 0.4745063 3.4072137 3.6033373 -1.4508247 -0.90481436 -0.9569007 -2.9020312 -4.3610425 -0.7806776 0.87868464 -1.0895373 0.3062513 3.18428 -1.0188044 0.53520596 -0.7844344 0.4129145 -2.181243 2.3020055 1.2313386 1.9821348 -4.870465 -0.2303924 -3.8139617 1.981127 -2.8743007 3.595536 4.7499833 6.1249933 1.8531635 -2.0112195 1.8997227 4.0110025 -4.1592207 -0.7309904 1.0911117 -1.8280869 5.6290073 -2.3178797 -2.9621854 -6.319102 -0.7267186 1.1159755 1.8037894 1.9544675 0.23794693 -0.21466875 -3.9965248 2.5661578 -1.7993574 -3.0759006 -3.141618 -0.4575943 0.45187336 0.8991545 1.0480692 -3.0390906 0.3269522 2.9598079 -3.9117913 -2.3357334 -4.7025332 -5.0941753 4.752296 -2.7885704 2.9161623 3.0974636 0.3339982 5.881818 3.2660985 -3.0817933 -3.0016391 -1.6047246 8.399861 -4.404567 7.232272 3.033353 0.14383635 2.8908691 4.276005 -1.1643734 -6.132054 0.45084417 4.761344 1.1789815 -2.7209692 -4.1728106 1.9076812 4.7190742 -2.137696 -1.7059476 0.411818 2.8575618 6.0205727 -4.859759 -4.198529 2.6468887 -7.0296416 0.70332557 6.3911767 -4.7913632 -8.803079 2.3828657 -0.14347959 -1.5201937 0.24995813 1.2826531 0.3556048 -5.3817353 0.783616 -1.3425666 -4.9700956 -1.0916206 3.6332388 -2.3404887 6.2121797 3.6645913 -0.4206428 -2.6507673 -1.0928631 -3.0002806 5.3400683 -2.4957817 3.8741813 -3.7306066 3.7525206 -0.69353384 -4.2082787 -0.21948172 5.0373874 0.36497504 -0.4811931 -0.6338957 3.344021 1.407827 -5.857923 3.306522 -0.94883966 -0.15205903 7.8633747 -2.1131618 -3.2757008 -3.0077667 -2.5993123 -2.6512506 -0.6140881 -1.0999608 2.177566 -1.9223524 2.94935 -6.5806365 1.3386774 1.5845971 -0.39822015 1.8626378 -0.61754495 -2.2437563 6.765701 1.0611537 -1.5687518 8.746509 3.067849 3.9154134 4.7587247 3.233117 -1.3199987 4.7054005 -0.6050898 -1.4087454 2.3432503 -9.261275 -5.233848 -2.9466264 -5.88868 1.6030084 6.0684943 -5.2320776 2.2782063 -1.1951532 -1.2491757 8.071454 1.6873442 -4.118111 -1.3857205 1.5261092 -1.19315 0.567223 2.588661 -1.1215072 1.9142256 -5.153477 -1.7780609 -1.0510725 -2.106869 -0.80469704 4.0590625 -0.8086698 -3.1216345 2.5420792 0.3060566 4.355499 6.6158376 -0.05957988 -3.3029284 0.18101442 3.8778992 -2.8562055 0.8761498 -6.1904087 -1.3026264 -0.65051115 -6.076781 2.6143246 -4.6420646 -0.28319806 -1.5174174 1.913677 0.72252005 2.9832094 1.0376875 -0.4694446 2.4176805 7.39915 8.554934 -5.7478223 3.7409706 5.706683 1.7342287 -0.75843817 -5.320979 -6.2651 -2.8628106 5.470208 3.1022644 -0.074110195 2.6773431 -1.8652453 2.4918668 -2.1988904 1.3090689 1.8867686 5.2675176 -2.4912407 1.2318653 -4.0564117 0.5817759 3.6532705 -0.9015969 2.1057591	Mepanipyrim is a member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying additional methyl and 1-propynyl substituents at positions 4 and 6 respectively. A fungicide used to control a wide range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. It has a role as an aryl hydrocarbon receptor agonist, a hepatotoxic agent and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound, an acetylenic compound and an anilinopyrimidine fungicide.
5280897	7.689076 10.254672 -2.0736694 -1.7136687 -1.3696308 -4.128117 -1.4266227 4.598943 0.67757666 9.403699 10.708489 -8.273107 -0.729346 11.319868 2.226741 -2.2831566 12.51166 -0.63065565 -12.061655 4.4934735 -4.822519 -10.011475 -10.473135 -1.8699839 -9.441014 2.8226237 -0.6605175 15.917058 -2.2692099 -5.522118 -0.050136782 2.814763 -0.39779037 5.128128 13.050521 -0.0950988 0.11253183 5.7047935 -3.2996047 -2.4862921 -4.8295774 2.4592896 6.994596 -7.542783 -7.9492064 0.007258339 2.702957 -1.6791421 -1.6061735 1.9945576 8.767127 -5.1438966 5.384732 5.011754 5.900586 4.5542283 -1.982017 3.7467268 -4.4854393 -4.0904865 6.9464827 -7.0195775 0.89028996 14.838665 -2.6455712 -0.4219318 2.4845011 1.7488301 7.0745883 -2.4357266 -1.3948925 4.0492063 -11.71159 0.78182817 4.4780345 -1.6372136 -4.880834 9.912659 4.0619154 1.9983952 -4.176426 -2.6605563 -2.700912 5.81476 0.6907604 -2.3344274 6.2025023 -3.8198688 12.517282 -5.3916607 1.1519413 0.46307895 1.1240191 1.4964045 -3.8340065 4.102075 5.3832483 -0.09306021 1.1761076 -1.0898411 6.7039366 -5.201266 -9.0006 -1.0353358 0.15941763 3.6555634 -3.7818348 -6.477878 1.8792804 11.362054 -8.442826 2.475143 -2.2379405 -0.47576046 6.279612 -4.6330795 -2.1399071 -4.1741276 6.752087 9.020885 5.788229 4.1034007 -7.5627403 0.36839837 6.531761 -12.734999 11.4359 5.056064 -1.690703 11.025725 3.246767 0.6756344 -12.490358 5.5756326 12.705087 1.5782706 7.4471164 4.5435286 14.3951235 9.241679 -4.870773 -1.182867 -0.5299812 8.232495 5.799513 -12.140683 -5.2760916 10.561494 -10.029295 2.437661 -2.3756082 0.4288564 -13.788877 3.0760987 3.3697326 0.09205855 8.213681 11.931629 11.733953 -7.000878 -6.635543 3.6606915 -10.419633 -5.1671495 -5.5667524 -1.7545495 10.290651 4.2068543 -6.296343 -2.986643 2.472673 8.874706 1.6494472 -0.5283071 -5.2724214 -5.1489143 5.6389294 6.932314 0.7252006 1.2720882 -3.0445673 2.60381 -6.414719 -1.205332 9.122525 0.17929894 -2.6380067 -0.7529587 1.880109 0.5940201 7.146509 10.312927 5.9984155 -6.7785616 -0.07543655 3.590994 8.132671 -2.2045608 -1.5109625 3.075565 -1.9892297 -1.1514568 8.74872 9.699851 3.2252493 2.2306526 2.8600821 -0.95381755 4.002617 7.604437 -0.13689041 0.91175765 -4.0988603 -6.9298553 3.059681 0.28393546 0.48913214 -1.6802236 7.848974 2.2971315 1.5974431 -1.6032364 -5.380516 2.5880518 -5.4362173 -6.512369 -4.976439 1.4253949 -0.5978778 4.0512877 -1.2783535 2.2017474 0.4685634 -4.3233104 0.20258602 1.9588767 7.6605873 -4.364158 -3.1858616 -10.812225 -2.4227674 1.3703891 -3.5384133 -1.705486 -2.0090392 -1.4341245 -1.4462687 2.7458808 -0.7497969 -1.3799877 2.8574884 2.522801 -0.9371494 1.4187702 1.5798281 7.4769764 4.884289 -9.409949 -0.75942755 -1.6639613 -7.1946735 -2.1290457 -5.246428 -2.1216235 -1.5219644 -2.534786 4.2559705 -1.528497 4.9062066 -3.7648666 -2.6288474 1.5658187 2.317217 1.5667765 6.585721 3.3061538 -2.9013963 -3.8804648 -1.1171175 -3.9161844 -7.2655582 -3.8056223 -6.743876 -1.3166466 1.4100783 -8.350681 -6.386044 -2.7939405 9.411507 2.545116 4.8908157 -3.22457 9.696943 3.7165816 -2.3040173 -10.22783 -1.0276252 0.8934587 2.52777 8.38747	5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate is a copalyl diphosphate. It is a conjugate acid of a 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-). It is an enantiomer of a 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate.
9871858	2.770389 5.643715 -1.9866407 -2.5800235 -9.447667 -9.394904 -5.2573347 -0.24318731 7.6342564 8.339374 7.421488 -6.3981066 -1.0766507 12.127245 3.2766628 -1.1052369 15.7779875 -3.0420732 -20.777365 5.7932734 -1.8434751 -18.53881 -7.9722543 -1.7138823 -11.139675 -0.04575713 1.1974097 16.64201 0.33556184 -10.161924 3.390773 -3.6810746 0.4993823 12.0182905 14.0913 1.5488694 -0.15082437 7.3026857 -1.9035407 -1.0309745 -6.9805293 6.7565966 8.656726 -7.1543956 -3.353725 -6.6408215 2.0392103 0.21963194 -0.94603974 10.394861 11.398586 -6.6672273 8.941722 1.9054862 8.302446 8.384703 -4.0564256 4.164787 -2.1965995 -1.4041209 8.519672 -9.411749 -3.6247122 16.432795 -5.588264 -2.415868 8.517467 7.923896 4.0048475 -3.9608195 -5.6044083 2.4454534 -13.15214 2.4205034 3.4799798 -2.1605258 -10.947325 13.639542 5.174759 8.632662 -5.3023276 -1.8958395 2.3803535 9.865438 1.1767969 -6.489248 6.9935155 -3.565478 14.348399 -5.022337 0.98697865 0.10663251 -1.4802647 2.74703 -5.870344 3.9187539 8.827515 6.276472 -2.2035508 -6.0767255 4.1152096 -8.90628 -10.819794 -0.59120953 9.388643 5.2730556 -2.2477374 -7.9567375 -2.1918628 9.349965 -8.808268 2.6869822 -0.5225341 -3.994673 11.3211775 -4.5942383 -1.7894448 1.8102335 9.823209 8.048156 4.2855253 0.6914398 -5.374755 -4.9692287 8.47018 -17.9994 15.149707 6.4011316 -5.198563 12.77286 3.941435 3.2071974 -12.502598 8.585949 17.395817 6.1856885 5.3883276 3.0753746 12.71663 13.258876 -4.3204794 -1.8079973 -3.7147157 2.5715253 10.601381 -10.844889 -7.3429656 7.60448 -9.782016 -3.3986366 0.41424388 -1.2340996 -15.19222 5.076913 3.291802 0.06316121 10.846978 5.8934245 10.833374 -8.024908 -11.968619 3.6058679 -5.511256 -5.340098 -5.162195 -0.96621805 21.376291 11.452738 -16.166147 -5.2070665 5.8357306 12.883643 3.9784179 3.491932 -4.9838157 -4.9965887 6.0706596 12.012237 -2.099783 3.182455 -4.91752 1.9822236 -12.561784 -0.9182371 0.84136575 -1.5482154 -7.604953 4.5785246 4.3856816 0.91219854 6.5389137 5.5312595 3.0469663 -1.0555128 7.2600365 1.0283849 9.139277 -1.3974465 2.1819649 5.6012516 -1.5020845 -2.315929 3.0892463 13.484742 1.2012001 2.1488972 6.740411 -1.8570772 5.4913683 7.212691 3.9399061 -0.24138018 -2.903307 -8.4749975 0.088311255 6.4687004 -2.4433825 2.404804 3.4561217 1.6466875 3.305045 -9.250386 -5.8930573 4.6086774 -5.723675 -10.043948 -2.8689306 2.4636543 4.1398096 2.478897 6.936476 6.5165987 3.6520371 -1.5421911 0.09552967 3.9455295 5.8777146 -0.051606882 -6.892369 -9.017794 -4.602734 0.38208973 -7.983324 1.5347538 -0.93538773 -4.6343193 0.6538775 1.1629248 -7.072358 -8.962356 4.677445 4.170222 -4.7643037 3.905447 0.7250323 8.837492 3.4084122 -6.1246505 -0.29408076 2.4061227 -7.0950418 -1.3509613 -3.1721847 -0.71205777 -2.8728514 -3.8842309 2.7701032 -0.526443 5.514307 -0.98079115 2.1153505 -4.8052216 -0.25378528 9.034639 10.570915 -0.4515673 -1.8339621 3.3258855 -0.039836377 -1.398217 -13.356986 -3.8615346 -3.5105364 6.0441856 4.6479473 -7.426081 -9.050349 -2.2598877 10.306277 4.95596 6.2901387 -3.6276426 19.973831 1.0804423 -3.5066926 -19.124607 4.8053384 -2.622571 3.2522604 9.176567	Quassimarin is a quassinoid isolated from Quassia amara and Leitneria floridana and has been shown to exhibit antitumour activity. It has a role as an antineoplastic agent and a metabolite. It is a quassinoid, a delta-lactone, an organic heteropentacyclic compound, a cyclic ether, an enone, a triol, an acetate ester and a bridged compound.
71297362	-3.378205 9.003949 5.365927 -0.33170962 1.1108851 -25.42624 2.8154414 -0.84819657 15.454319 5.366735 -0.9987725 -6.769689 -11.6274 8.014476 6.046391 -2.9716833 6.519952 -10.879989 -29.993946 13.9002495 -6.893421 -19.416313 -13.9714985 -6.6644626 -11.474095 3.1879423 3.4263465 7.227292 2.163887 -7.9391375 2.6807625 -2.0154104 4.4088764 11.198293 21.130714 0.65026724 -6.1973658 12.446878 3.5395896 0.4179418 -14.198508 5.0080028 -2.0797164 1.8272605 -4.177797 0.4827569 -0.7798535 8.5398855 -1.5238715 26.271612 9.003043 -3.582232 12.423178 1.5314544 19.237253 0.38725948 -4.7269244 12.057489 -4.1310983 -2.7228749 5.8404646 -9.368538 1.5947087 6.708423 -7.7930436 -0.015222073 5.43795 5.2346077 -1.6461511 -9.944103 1.6426109 6.0703273 -12.345161 5.513618 0.5797429 -7.8475795 -20.646639 14.0477705 -1.6183977 2.6088707 -11.281609 -9.709088 -6.7601204 3.4897342 6.482922 -2.6379187 11.8643055 3.390593 9.778668 -4.439964 -1.5154768 -0.74163103 -0.14332524 4.555501 -1.8274858 -5.7626967 11.5161085 3.9037213 -0.24630652 -4.597684 11.66354 -0.6802812 -17.413654 -0.7694575 11.6845875 4.974271 -1.1210827 2.6074615 2.6469784 5.851186 -9.244238 7.4226675 5.10943 -2.975022 18.194342 -12.13079 -5.404693 6.521183 13.0302925 9.9437895 11.788287 3.6337833 -14.74336 -4.9457946 7.650071 -24.009031 19.745205 10.325375 -15.596883 10.634182 -0.13913971 6.0221252 -15.0780115 19.750042 26.94695 5.446704 6.905393 -4.007598 19.731466 16.955717 -9.737084 0.25156915 4.9870863 5.374306 27.88809 -9.403197 -10.181239 20.068684 -15.832391 2.7659144 11.690462 4.785335 -12.474125 5.085589 -0.029381499 7.554549 22.838284 12.224643 24.607897 -5.840625 -22.872034 1.501156 -10.8233 -1.3619893 7.462716 -3.4396417 35.13739 9.552129 -13.006109 0.07958076 10.114422 13.960609 10.627421 -3.137255 -3.694422 1.3371643 16.745968 15.7678795 -3.860646 -1.6728168 -13.267673 2.6065028 -12.812602 0.25469363 1.8054115 -4.5890107 4.2632256 -10.624172 3.6955712 -1.6607087 9.065587 6.6810913 3.1857836 8.01862 1.1015054 9.811494 2.2003353 1.8127184 2.684463 2.523518 0.64373887 -2.0770755 6.7381644 16.179682 6.3759327 -1.4854947 -2.8390384 0.45269817 -0.3849706 9.937105 3.132254 -2.8122113 -9.588508 -4.571886 -6.5741625 10.725505 -3.295054 0.4638806 6.6835485 -8.169266 -2.6617262 -1.2771404 -1.245734 12.15839 -4.942345 -12.155211 -12.187094 3.441174 5.717198 5.4120045 0.48984557 2.8246903 3.2684896 2.4516623 -3.3768036 1.5500904 13.874313 -0.72995746 -16.94214 -7.776946 -4.601937 -2.4676204 -1.4848163 -2.5791008 10.932324 3.0399103 1.7972952 -9.004242 -3.2135122 -2.495034 4.314994 4.524145 -7.9857345 7.3830314 8.565901 11.090893 0.09942217 -18.462202 -8.657503 4.5258384 -9.023318 -7.8240223 3.2131667 -1.0046693 2.355965 -5.143487 9.414594 6.3586454 11.924393 -2.280637 0.96544415 1.3836344 1.5661483 1.1663307 18.879856 18.494148 -1.654621 -8.551451 9.303061 8.265414 0.8641905 -3.8250422 2.7315688 -0.1863951 12.355228 -11.248756 -7.202733 -5.327053 15.041203 4.737292 6.119922 -7.711398 22.250082 -1.7690585 5.572569 -18.601822 -2.8658085 -4.6104383 10.420835 5.347424	Alpha-D-Manp-(1->6)-beta-D-Manp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of alpha-D-mannopyranose, beta-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is an amino trisaccharide, a glucosamine oligosaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-D-GlcpNAc and an alpha-D-Manp-(1->6)-beta-D-Manp.
5281986	6.0902305 6.757321 -1.1325651 -1.5080531 -5.046532 -5.4391136 -5.2921886 -1.9061812 1.8133051 6.6796613 5.196868 -3.872865 -1.5647029 8.660662 1.2259334 0.5504946 13.118382 -0.65930825 -7.275645 4.578462 -3.3727822 -9.801444 -7.6672077 0.45942995 -5.2042847 0.47603333 -0.47409377 9.768444 0.65686154 -2.753579 1.3731211 -0.18166271 -0.45158237 6.4408836 8.009464 -1.8985369 -0.65695226 4.826061 -2.7497826 -0.6898966 -5.25245 3.2728379 11.992567 -3.5900495 -1.2778933 -4.3971415 0.36475626 -1.7285322 -4.145866 1.4230981 8.55428 -3.3631864 4.0100236 2.3824003 1.0415989 9.806685 -1.3629235 5.6601505 -1.2391082 -0.7834646 8.379399 -5.84484 -4.8859534 11.191547 -2.9783351 -2.5131936 4.5015917 4.577218 2.455627 -0.9581561 -4.1838446 1.474988 -6.3537564 -2.2711573 3.665923 -3.886557 -0.2249304 8.810761 4.600504 5.7526703 -2.526869 -2.4958253 -0.20032007 8.2974825 3.1119182 -6.9383125 2.7231865 -3.7151136 8.922995 -2.8248634 3.546482 -0.77263105 -5.014916 2.1344852 -4.948707 3.7220812 0.9259468 1.6082207 -6.090879 -2.726764 3.178116 -8.318329 -7.9048643 0.5106995 6.8831205 4.8542886 -4.1040554 -6.8746634 -3.847504 6.9796495 -5.557002 2.4881287 3.995845 0.40262952 7.499978 -4.8252916 -0.86040133 -2.845482 7.648494 5.3140306 1.0529704 1.0281919 -4.3978148 -2.6509619 8.787472 -8.558895 8.200054 2.239811 -2.64215 7.0256987 0.9491305 1.5304232 -9.49505 2.7581983 12.408027 3.8431587 3.6571965 3.0644488 7.527144 6.6666603 -1.7690395 -2.1166794 1.3696054 4.196087 2.7882805 -5.0916643 -5.7105036 4.456821 -4.18079 -1.5860593 -3.380775 -0.8450993 -6.3144393 2.9538376 4.1219254 -1.2473412 5.371351 3.6966763 3.367066 -3.85023 -4.4297867 1.0556905 -3.3201494 -2.5503995 -7.6077676 -1.6038148 11.040847 2.805119 -6.797408 -5.849613 -2.158828 4.1987686 3.0129886 -1.3662763 -1.5357659 -3.5877173 0.5335439 4.440954 -1.12979 5.131757 -2.0474362 3.5707526 -6.8793125 -1.3339274 4.972341 -0.757402 -7.583326 2.7059844 4.116289 1.1997571 8.2798 3.5392885 3.0854962 -4.247643 0.77775526 0.45993474 9.0501375 -0.3225191 1.8463206 3.2361765 1.5867393 -1.1971693 3.2438455 8.47102 2.1023333 1.891049 5.777119 -1.8152564 3.7622313 5.655083 0.9168122 1.4316626 -2.9362218 -6.440144 4.8997054 1.5948861 -1.9156029 -3.7156777 0.82427156 1.6733383 4.881118 -5.810914 -3.2642298 -0.4049171 -1.9084568 -7.2568574 -1.6630245 0.3384623 0.9578346 4.453536 0.60266227 2.3008595 4.1039853 -3.5181587 1.7349141 4.6394005 1.8554214 0.2580021 -2.1653972 -8.624295 -2.9836183 -1.9293109 -6.9012303 2.1890094 -5.4690604 -5.2606215 0.08092667 3.440625 -4.3253655 -6.208768 3.5220187 2.5457587 -2.9866703 2.3837764 1.2633805 7.9179387 6.259217 -4.144142 1.7433242 -0.9793719 -7.2866797 -0.7514621 -3.9952118 -0.09143627 -5.817418 -5.5931873 2.7781787 -1.6709033 3.8424695 -2.0809455 0.503759 0.25288162 -2.9934523 8.6693535 5.1471357 -1.8504425 -0.9380314 3.7874606 -3.3061152 -4.32183 -10.770158 -3.9096777 -2.3058264 2.2455435 -0.4288231 -5.3596454 -9.436397 -0.117006555 6.322762 1.6750485 4.609391 -3.1118531 12.442178 3.9804146 -3.2770681 -11.06991 4.2397275 -5.3243356 1.964336 7.731035	2,3-didehydro-gibberellin A9 is a C19-gibberellin obtained by formal dehydrogenation across the 2,3-position of gibberellin A9. It has a role as a mouse metabolite. It is a C19-gibberellin and a gibberellin monocarboxylic acid. It derives from a gibberellin A9.
131708341	1.107924 5.6192675 -0.04280871 -5.1271114 -2.9079309 -5.459084 -3.884387 0.44598007 -5.392069 4.411943 6.46167 -7.8923087 0.65399724 2.5917535 -0.8500214 -2.1011982 3.5519428 0.8819017 -8.475138 4.612698 -6.035241 -6.0458827 -3.1330366 -6.949022 -4.504223 4.263933 2.4763315 9.954084 -1.8761681 -5.399433 1.1406379 -5.2565694 -1.9561224 6.319374 8.875626 4.1293077 -2.6451201 6.029363 -1.4470206 5.3428135 -2.8390908 -3.8322818 0.2640205 -1.6584908 -6.1821704 -0.9242023 1.178236 0.82543445 -1.8043969 7.3456807 5.5552583 1.9093648 3.337101 3.5975266 3.2825453 0.010238856 1.4961278 1.9125125 -1.4078369 -3.1249352 -0.73782146 -6.299843 1.3190596 8.590365 -0.75295925 0.25560182 5.1347914 3.7448788 2.4473474 -4.2683716 -0.49402392 2.6579845 -4.7516747 -1.5844353 0.67337084 -1.881084 -4.2590957 7.1537194 2.2738082 3.9741564 -4.807423 -2.7980134 -0.7628535 7.0476184 3.7662895 -2.7787244 -0.15706778 0.33942774 10.280922 -6.0797358 1.401489 1.3139813 1.8419749 0.66543794 -2.8082511 3.3930805 -1.3881308 1.9321985 -2.0313592 -0.475456 1.9132159 -1.5051904 -6.581186 -2.3374333 1.1598707 0.4168665 -3.3513792 -0.79633534 -1.2068628 7.4460115 -5.6063886 -3.87893 -6.8838587 -1.3608813 2.4950573 -1.484025 -1.3004051 5.107663 4.1666107 7.1342597 5.9752917 1.5015484 -3.3366787 -1.1863827 6.2383547 -10.994788 10.756577 9.3922615 -3.364421 5.8903594 9.069136 -1.488508 -6.710167 4.8941436 7.9645762 -0.12879154 3.2820988 1.9430597 12.03606 3.902689 -3.1600566 -1.7873328 0.10065391 5.852442 6.705944 -8.574149 -2.8294783 6.579183 -5.085543 -0.034595862 -0.18509582 -1.0091898 -9.101859 0.9699361 -0.797015 -0.8205297 6.2984977 3.9834225 10.248042 -4.9513774 -10.543125 2.661931 -4.4659114 -6.353678 2.070639 -3.9576333 8.333347 5.9346538 -5.7783957 1.6918821 -1.3454697 6.3715773 1.6019818 2.0228393 -2.5771408 -1.9724622 7.227706 8.362185 -6.950969 -5.5999475 2.26639 0.87644684 -6.3248954 2.7674289 6.5682654 0.36904177 -1.6624326 1.4676547 3.3954866 5.11037 4.47185 7.2714224 2.939115 -2.3906145 0.10778692 2.7970655 5.327407 3.438257 2.3646882 0.46870732 -1.2403574 -1.2776504 3.8881721 5.5978966 1.2965832 -1.1606898 2.91986 -0.083815426 1.0775647 2.4638557 1.6837643 -0.2669087 3.097446 -4.315849 3.5896497 1.0571729 -3.7988033 -4.50838 1.8457452 -1.6939038 0.3181865 2.051163 -5.3528147 4.579196 -9.486806 0.08235704 -3.7885222 1.2851989 -5.7176123 1.4048939 2.753127 -0.02179721 -3.0645146 -3.0904 2.3632963 1.5087326 6.3838735 -0.9288145 -4.0632334 -2.3606365 -2.2274752 -1.2946023 -1.053362 -0.50004834 1.3371563 -1.2668982 -0.7485544 -0.35098207 -4.18859 2.4258025 8.662722 2.1371582 -2.308107 2.8260062 0.47425476 -1.62067 7.6574287 -3.0042424 -2.8663065 -1.6452851 0.012861669 -5.470052 -3.4543033 0.11363719 -0.43555945 0.7593475 3.8845437 -0.7749514 7.162521 -2.8845966 -2.644707 -1.7620182 -0.26753533 1.9409081 5.433755 3.168516 -1.0791031 -1.7109438 0.63483584 -4.5035977 -7.387243 1.7349436 -0.46173632 2.4223092 6.959288 -0.65012515 -1.4859935 -1.216198 6.5996695 2.3249347 4.925799 -2.7255023 7.6011243 -3.364115 -0.40573138 -7.454875 1.9764 -1.4305687 1.831377 4.5240965	N-[(3R)-12-hydroxyjasmonyl]-L-isoleucine is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-12-hydroxyjasmonic acid with the amino group of L-isoleucine. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide and a homoallylic alcohol. It is a conjugate acid of a N-[(3R)-12-hydroxyjasmonyl]-L-isoleucinate.
129011084	7.3750134 10.505989 1.2635233 -2.9180782 -5.1272902 -21.33017 -2.2495382 -0.831268 11.819512 9.686107 5.56591 -7.342644 -9.77504 12.873393 3.2017689 -2.5464056 13.209761 -6.979375 -21.906055 14.079189 -12.195194 -17.37088 -16.405146 -4.9317865 -15.049973 4.884854 2.5470634 17.867033 1.0847056 -7.5034223 1.1627132 1.2710164 2.0223935 12.669148 23.554495 -1.4879613 -3.1807044 10.16634 -1.5961387 2.4053957 -14.810932 5.494299 9.673762 0.4555984 -1.5134144 -1.5317948 2.726879 0.7558035 -5.659075 18.149666 11.681867 -6.837475 11.380038 0.24083357 13.769634 8.959677 -2.486938 11.597381 -5.748806 1.2832204 8.797512 -9.973072 -4.420752 11.841601 -8.759869 -1.6334373 5.2600174 7.990179 2.9938893 -9.694535 -3.9727063 6.394597 -10.700792 0.25658488 3.8454294 -12.330838 -16.390272 16.74755 3.929721 6.9543157 -10.193104 -10.802347 -5.1817865 9.442418 6.4049234 -9.066271 8.04883 -0.05440198 14.100941 -7.4437165 4.1549945 -3.019405 -7.110605 5.8003316 -6.3539414 0.7813096 4.146549 2.0117543 -3.1410308 -5.6115327 7.553898 -12.934281 -17.891071 0.8878093 13.22571 7.5819926 -8.855145 -10.333272 -5.932352 10.183832 -13.454396 7.560512 10.391333 -0.96883786 18.84452 -12.781473 -2.0312448 1.8332287 14.128075 12.421051 10.7892 3.7821894 -11.510419 -8.705225 11.6942005 -24.625704 21.608006 9.48081 -13.7285595 12.72587 2.5840688 3.0170336 -17.046568 13.0568905 24.23578 7.7226367 12.283304 1.78126 17.582401 16.84401 -9.922608 -0.875739 4.047725 8.80497 14.986075 -7.754678 -10.446134 16.81992 -10.398407 1.480618 2.7283995 2.4144428 -9.565996 1.2047807 5.14366 2.473879 18.654547 7.8020606 17.250584 -7.3084283 -21.830984 3.6459026 -12.125566 -3.5296173 -7.5998554 -7.623651 29.81795 7.2415376 -12.902794 -3.251119 4.328992 9.914601 6.879505 0.06956562 -4.4400725 -1.5194559 5.6325903 15.550422 -2.094422 3.383148 -8.599293 8.193761 -15.797023 -0.8652847 4.726093 -4.735235 0.769555 -7.0887628 4.2467723 2.1381445 12.949078 10.852164 7.544322 0.3879521 0.2120347 7.039647 8.354586 0.8002354 2.2423077 3.743796 3.3733745 0.27382398 9.858783 18.686148 8.578826 6.7528596 2.5682914 2.3702276 1.3657563 13.239127 -0.05470355 -4.284052 -11.134039 -7.4969683 0.8111996 8.101272 -0.81020445 -7.1839714 0.37889674 -1.5340449 4.1820526 -8.926084 -4.974247 6.9406166 -0.6561488 -15.370583 -8.504249 1.366827 2.417084 7.4679217 -1.5496511 2.0960133 7.1255918 1.2999141 0.5441365 5.3439164 11.898417 0.15543959 -8.145686 -10.687054 -7.161824 -5.3809543 -7.386985 1.174886 0.42545325 -0.6742199 2.3204129 2.4330206 -3.8893118 -8.0202675 5.691204 3.121987 -7.436313 7.7740936 4.4858255 15.721744 6.8115277 -16.914738 -1.5922898 4.709757 -11.192587 -1.5100385 -1.6572878 -0.2707929 -6.320282 -7.2248545 5.033167 1.0202675 13.567083 -0.62028503 -1.5699672 0.2093017 0.102392465 9.74829 18.447235 7.8402042 -0.9840092 -8.430166 -0.45350206 -3.0048375 -7.9963164 -8.60922 1.3969673 -0.21643987 6.439368 -14.297513 -15.877861 -6.181982 18.34277 6.3535852 7.291904 -6.387086 23.037964 -0.8339258 -1.0691795 -20.844166 -0.9022938 -8.499244 8.658523 6.9644485	5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide](2-) is a steroid glucuronide anion that is the conjugate base of 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide] arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide].
70697881	8.138375 5.7224536 1.05739 -2.5383916 -8.981895 -10.216465 -5.6821146 -4.3259006 9.579678 11.714254 10.177169 -6.2732325 -7.8641467 18.662043 5.5291314 0.06553933 23.881163 -5.5877843 -23.95155 9.670598 -6.0702634 -21.412582 -13.365021 0.58943975 -17.496223 3.2992735 -0.38385034 22.474525 0.2246373 -8.1945715 6.3509803 1.6901526 0.20738126 13.944105 23.017225 -2.1096575 -1.9805324 9.339867 -7.236932 -2.9596148 -13.708737 8.3714 15.721664 -5.309089 -2.9401379 -5.5030637 2.679651 0.5197185 -3.4806554 13.80159 10.278663 -10.426609 10.961387 -0.94177794 9.136988 16.363905 -5.1465616 15.147677 -4.688804 -2.4018345 13.942281 -14.311992 -2.639904 24.181993 -6.311599 -8.345732 7.1670694 7.205119 5.347423 -10.10915 -10.531065 3.6924057 -15.063932 2.8404574 9.116509 -5.6142116 -8.424829 19.4339 5.022992 7.802201 -9.227901 -3.6108062 -1.2120955 12.382287 3.7148466 -9.745218 8.502389 -6.4961433 17.696346 -5.4243946 5.5860276 -3.6110203 -4.861228 3.3192685 -3.9506373 6.622567 4.4433837 6.950468 -3.6036382 -6.497646 8.076415 -11.539602 -11.37668 1.8158298 14.5113535 11.209782 -7.9307404 -10.509875 -4.3165355 14.558117 -12.862627 7.37128 6.1698604 -3.545595 17.800478 -10.785215 -3.77836 0.22320627 12.629522 11.785214 5.1230884 6.3051596 -8.464718 -4.151071 13.802642 -25.428837 18.28159 7.1297126 -10.768844 15.749017 -1.537698 2.8135214 -17.776789 11.357311 20.672457 5.706187 8.034013 4.0245795 16.582012 14.515881 -9.932975 -2.4088895 3.162712 5.614619 9.756037 -11.221584 -13.375299 14.7165365 -12.034474 -1.4639609 -3.345363 0.030759364 -10.859113 6.7225575 6.4097524 2.0557735 11.698732 10.792495 17.3658 -8.340632 -14.611081 1.9079244 -9.984679 -4.9827833 -13.573556 1.9049064 26.869957 9.713203 -14.842762 -7.4887147 8.058951 14.837021 2.1964257 -0.41187757 -6.40672 -3.660789 3.9395373 13.668215 -4.6285696 3.7214167 -10.889826 4.7297215 -13.379885 1.4176289 5.492117 -0.9466719 -3.4084938 -1.8379223 5.1945133 0.5973993 9.992608 5.9136024 5.62889 -4.3676605 10.753868 5.094225 9.74436 -3.2325945 4.9889474 6.738544 4.812011 5.602434 7.7489014 17.370049 6.578164 4.7582784 6.458339 -0.37780648 3.8689642 9.154988 3.8137712 -4.302249 -12.867357 -12.060289 0.14072898 7.397358 1.8041378 -1.2551993 3.31308 2.542933 6.954053 -10.792125 -5.1114593 3.7130263 -1.8311898 -15.374029 -8.161063 4.5258107 5.388958 9.658341 1.7652287 1.8603454 6.815595 0.22127531 0.3313529 3.377719 8.534169 1.95118 -10.224926 -15.340471 -6.3800516 0.016754001 -8.09778 2.7735517 -2.3781297 -1.01914 -0.6486162 2.9398959 -6.9279957 -9.995138 3.242645 3.786568 -4.7005553 5.697285 3.3777502 14.821187 4.813185 -10.689625 -0.91145486 3.928847 -14.974434 2.629863 -5.0825663 -0.5741971 -3.1801527 -10.212432 4.0765176 -0.50363636 10.640213 -2.568241 1.3711252 -4.880649 -4.5399632 9.9192 17.661268 3.8421412 -4.1759596 1.2810615 -3.080488 -1.7530535 -13.630308 -6.5225677 -3.20356 4.4504657 2.7452655 -11.623523 -20.291899 -3.9549477 16.992653 7.3629003 8.282479 -7.1083403 28.951117 1.8973883 -5.2808967 -24.389675 1.2888557 -4.531213 5.522671 9.027819	25-O-methoxycimigenol 3-O-alpha-L-arabinopyranoside is a triterpene glycoside that consists of 25-O-methoxycimigenol attached to a alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. Isolated from the rhizomes of Cimicifuga racemosa, it exhibits cytotoxic activities. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a bridged compound, a cyclic ether, an alpha-L-arabinopyranoside, a monosaccharide derivative and a secondary alcohol. It derives from a cimigenol. It derives from a hydride of a cycloartane.
21706	5.551368 25.812819 2.7320435 -0.6858185 10.559768 -33.091984 -5.8474307 17.27383 19.081686 11.061565 11.506622 -19.39693 -8.571203 21.633667 10.429072 -3.9624658 7.2709937 -3.4434347 -40.435474 16.70089 -18.437716 -15.607049 -26.815588 -6.714477 -18.626846 2.3263688 -6.361064 15.217052 -0.39599133 -14.9945965 3.9238896 6.611027 6.6711345 9.245807 26.31769 0.002784133 4.0640163 15.904968 5.7714314 -10.653676 -15.54194 6.965189 -7.5549316 -7.9529934 -16.577036 0.19932252 7.2134867 1.5708482 2.5529406 10.4703245 20.084112 -7.3506455 11.876471 10.725871 19.150553 -6.709855 -4.160178 -3.9376068 -13.79209 -13.663924 2.939787 -9.190632 10.241584 11.258509 -10.211618 -0.6495984 3.045315 2.8653507 5.173865 3.536605 2.0131106 4.4355917 -22.345997 7.522684 -0.32738975 3.2158263 -21.759941 17.607786 5.189894 6.8196497 -4.2059793 -10.092377 1.497864 8.343199 -3.2310696 0.96929485 19.77084 4.4009986 13.701182 -15.626335 -5.1210337 -8.002585 7.1064873 -3.302186 -8.398551 -2.0235388 15.489678 -3.1913054 5.4379725 -3.1611314 10.063608 5.396256 -19.073538 0.64141273 7.0845766 -2.446495 8.911736 -0.6690924 7.2842436 19.215147 -16.458977 -0.3880478 -5.0054464 -6.1104527 24.977446 -5.4532175 -2.1293855 1.4755104 22.725689 11.593565 20.689081 -1.6010455 -35.87481 1.4616106 15.422205 -22.229118 35.915844 14.062939 -6.900079 20.01661 5.8398247 7.031274 -21.614738 22.036161 37.959293 3.8019547 13.915831 -2.553684 25.582142 22.794483 2.2972755 -5.2133465 5.8818383 14.92257 29.952412 -14.788885 -7.7480755 32.18497 -28.774637 3.927508 22.758127 1.8422568 -32.9869 0.7780393 -6.3409314 8.288087 26.280201 22.135187 23.11821 -11.877297 -9.829844 -1.0075947 -29.424128 -5.631858 6.444961 -16.70909 42.99098 9.271597 -9.91271 -5.502843 9.694075 4.599061 20.565144 -12.378429 1.9599955 -4.8486514 17.485626 1.9608153 10.548952 6.9013023 -8.097299 -0.632006 -3.2502022 -9.104591 17.323769 -3.679553 2.1568165 -8.611268 -0.7763963 -11.016706 21.864946 5.4715242 2.5822718 -2.381407 -7.6101475 7.9696198 -2.513352 -11.199216 -5.8673077 -2.9554436 -2.049217 -9.996599 14.503817 19.172039 9.75575 7.171671 0.24666615 -10.53424 13.896321 16.62553 5.6731935 6.3412538 -3.2390156 14.062967 -4.3335524 16.489197 4.351559 13.031073 9.642384 -6.070841 -5.1513524 -27.382057 -7.7909865 6.7498584 -10.694352 -16.76525 -6.5030007 -6.918347 8.439809 -8.314032 -1.7068954 13.308909 -0.017600149 -0.1654805 -5.061147 1.1596141 18.674494 -3.983277 -6.1968317 -8.3606825 2.3380554 -9.774532 -7.43902 -2.835968 13.823272 -1.8474343 0.31618455 -10.767591 -0.84461 -7.5505466 10.037731 9.54522 8.353924 1.2654283 3.520926 16.455555 -4.531332 -27.56398 -9.375074 -2.846962 -9.726032 -6.036556 -1.0095505 4.124656 3.7848027 -7.0099816 4.3950872 4.391671 1.0126183 0.1829769 1.7930346 10.204258 11.605024 -8.935308 29.14176 7.883843 3.6960616 -15.673159 -0.85926247 7.494357 8.598193 -12.4285145 -5.500897 -0.81857145 7.978528 -20.041328 -1.2977223 -12.858796 6.310688 -9.024991 7.867087 -6.125474 15.644858 -9.49177 3.7161903 -14.141325 -7.583338 5.5198803 2.1808496 6.453767	P(1),P(4)-bis(5'-adenosyl) tetraphosphate is a diadenosyl tetraphosphate compound having the two 5'-adenosyl residues attached at the P(1)- and P(4)-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a P(1),P(4)-bis(5'-adenosyl) tetraphosphate(4-).
5282159	-2.9025223 6.7465315 -0.02275294 -4.006925 0.23128805 -19.559732 -3.9807327 4.7655134 5.8999033 2.263414 7.7455196 -12.477541 -3.4319186 14.404347 9.77443 -1.4293876 9.656008 -2.6869493 -24.896566 10.896627 -6.6060925 -14.41455 -3.6816373 -10.258015 -1.6334057 0.26278892 0.4132766 11.543561 -3.3085341 -6.0946684 -0.7265651 -1.8890908 6.682397 8.338249 8.846756 5.287366 -1.6436304 8.619956 3.5094287 -0.3340398 -7.3892403 4.147541 -2.5129046 -7.9002495 0.20043814 -0.96029294 8.073108 -0.9844179 2.0072584 18.112091 10.533515 -0.012899905 6.416061 6.838051 5.230029 3.09528 -8.495133 -1.2586293 -4.254989 -2.3160205 -1.7949427 -7.288088 -1.8862559 4.5884657 -4.405939 -0.41024318 3.5282185 4.60787 -0.91592914 2.7775915 6.269269 0.45152035 -5.746844 3.9244435 -3.2230055 -8.796687 -15.692397 17.527327 8.630038 9.835914 -3.0132065 -9.778849 -2.6967342 1.9927547 4.509167 -2.0698047 1.764338 0.40106913 14.432639 -7.4106007 -1.915123 -7.840518 -0.20808856 2.4672709 2.0345573 -1.2009571 6.869877 -0.13088499 -5.2310286 -1.0011266 4.3251004 -9.263651 -14.863027 -3.2840745 7.7905345 3.1131365 -1.2764679 -4.3793426 3.6583474 0.53910935 -8.167756 1.0681281 -2.680237 -0.9791199 13.665277 -8.31935 -0.714288 0.35309455 7.851619 12.557481 9.928757 1.1817011 -11.68786 -6.4089355 10.858053 -16.452467 12.783173 10.928611 -11.278158 6.1891074 3.8426332 2.7830336 -13.8294115 6.926739 22.766161 9.567633 0.1462105 -5.1709394 13.205628 14.814858 -7.1434565 -2.9908388 -1.8394357 8.895355 22.378756 -12.64494 -5.338704 7.5591545 -11.554843 1.661819 14.044192 -2.0747242 -20.437416 4.033543 -5.960267 7.542346 16.111578 6.6104565 9.454814 -11.233996 -13.055212 1.7156452 -5.263931 -5.841009 12.785333 -5.7458544 26.285786 9.234916 -7.080735 -4.084156 4.1163874 8.360121 11.646569 -3.3073478 0.44761866 0.58082706 12.162065 6.5903635 -6.398497 3.2357953 1.2694967 -3.0756962 -16.586985 -3.2736483 5.7577014 -3.2264087 -5.939662 0.7950881 0.1920869 1.7923996 10.586508 3.1743193 3.2425873 3.7331889 -8.169709 2.2107189 7.0578566 -0.24447563 -1.751651 -2.728603 -1.391773 -10.07499 4.7274327 9.383699 -0.3315165 -2.0910223 -1.8374438 -1.7137827 4.8261833 6.456397 -1.5165161 5.5157027 -2.7598078 -3.0287676 4.10194 4.598598 -4.0229774 3.0025291 2.572601 -6.6847157 0.051699743 -6.9766226 -8.016734 3.3770866 -10.131366 -5.564332 3.802088 -0.24698949 3.2549214 -4.8176413 6.060136 10.9271755 3.039465 -2.847894 -6.5069 0.20751598 5.0334506 0.79047513 -7.7796946 -6.3490925 -0.13463016 -7.3949294 -7.0941334 0.03453429 7.002247 -2.6694267 4.506333 -3.685181 -4.769868 0.78604734 4.7298784 8.49192 -0.6126201 2.4834435 -1.4203551 2.6796465 4.490971 -14.028213 -0.8240485 -6.398197 -2.748598 -10.356832 -4.1825953 4.0743136 -7.69238 -1.338809 2.8421538 1.5717553 4.522176 4.1991725 4.668994 -2.0607786 1.6467674 14.582388 16.587145 5.994606 3.0849323 0.8929397 4.8689494 0.38462996 -10.208039 -8.577672 -4.121699 5.4920063 10.181526 -9.459168 2.4594765 -3.0889418 14.136746 3.959178 4.724449 -2.385274 15.877101 -2.710783 4.6629524 -11.549075 3.2620406 -5.5560555 7.6228356 6.94819	Quercetin 3-O-(6-O-malonyl-beta-D-glucoside) is a quercetin O-glucoside that is quercetin attached to a 6-O-malonyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a metabolite. It is a quercetin O-glucoside, a malonate ester, a beta-D-glucoside, a monosaccharide derivative and a tetrahydroxyflavone.
25233023	-2.4911602 6.9305577 -4.29379 -3.417229 -4.8488283 -9.277006 -9.726053 -1.9110892 1.0554245 4.635221 6.9441013 -7.129739 -0.45974103 11.857153 3.270022 -2.2246535 7.0963244 -0.9785357 -18.791235 4.6306524 -4.7785883 -14.795881 -6.170145 -1.6069728 -7.347231 -0.43561327 -0.39929602 13.072286 -0.38154095 -8.384732 1.2100252 -6.31965 -0.5872338 7.0996757 11.674109 5.2263975 -0.64177096 4.961602 -2.9138198 0.67972535 -2.4945874 1.2061706 5.3211346 -6.8636856 -1.640694 -7.4351707 0.39195433 -2.3265343 0.020390525 6.278021 9.006904 -2.2777057 6.9028764 2.254304 2.058599 4.250537 -5.8263407 1.9090652 -2.4011827 -1.3214543 1.7442495 -4.9225464 -3.8121877 10.652954 -1.7873826 1.1710927 7.5928116 9.155442 1.2322912 -2.7394805 -2.584929 2.3036263 -8.843052 -0.8443886 1.3485962 -2.5041735 -7.007598 13.749846 5.699684 10.737362 -2.7682283 0.8318598 3.3262837 8.442232 0.8031612 -5.6875 2.239717 -5.1751294 13.897304 -6.0865602 -0.9135265 -0.48130047 0.58796287 -1.216377 -5.859182 5.78593 0.32446563 6.654657 -3.8357584 -1.9842361 3.2383673 -9.130857 -9.611074 -1.1232616 7.5367823 4.014455 0.1481233 -5.1573052 -3.3979084 4.182231 -6.24727 -1.7696412 -5.0519676 -6.7261214 8.375143 -2.805375 -1.2465824 2.6798563 5.236617 8.524299 4.6142926 -1.4434233 -4.44431 -0.22695042 8.574229 -14.08336 13.089269 4.690278 -4.335885 4.398771 6.710475 -0.2176241 -9.861379 5.660217 14.02083 3.518654 2.2808027 -0.8710587 8.097111 9.553782 -0.34092352 -0.4603983 -4.2848525 2.4807544 5.362414 -8.249749 -6.0103817 4.5752482 -7.5046673 -6.3603725 0.08217707 -2.6430314 -14.795055 6.3230953 2.1813703 -5.3056245 6.2061453 3.1101797 3.6195018 -7.0535097 -3.6811981 5.4678617 -1.3520937 -4.8060675 1.895694 -0.20574318 13.808354 7.0850058 -10.191348 -4.554688 -0.37171146 9.989187 3.2242968 -0.30948234 -5.1492944 -5.1022344 4.255534 3.294511 -2.1772041 -0.62571096 -2.2455611 1.6043742 -11.988126 -4.895425 2.4602 -1.9657836 -12.046647 5.834076 2.6080012 0.8783004 6.266598 4.3340225 0.56488377 -1.4716558 4.861218 -2.7650447 9.905204 -2.6307452 2.1483765 2.7500107 1.8488452 -4.6738763 0.5101901 8.863501 1.9802347 2.9758036 3.8448393 -5.8039994 6.7455196 0.9010947 0.5849489 2.7876167 3.1584828 -7.15118 2.5102234 1.7772384 0.92605364 -0.39311162 -2.8185651 -0.1199063 1.0051385 -7.3050017 -2.9705303 1.821774 -5.7448545 -2.4348698 -0.2197621 -2.3206837 2.6523867 0.90068066 2.9114327 4.641765 7.255048 -4.535004 2.1592867 -2.0836935 0.75407064 -1.86245 -5.52212 -6.881436 -6.440783 -2.0532181 -4.7563915 1.7159964 -0.016748637 -2.636702 0.5681789 -0.39049482 -6.736323 -6.489519 5.587376 1.9152468 -3.2521894 2.9966693 -0.7476425 0.07905194 5.223023 0.9275868 0.6104201 -0.6371456 -3.7207716 -3.162866 -5.7058816 0.62200075 -3.8575816 0.15410584 4.008368 1.4043725 3.3065648 0.5298366 3.5999906 -8.056638 -1.9698541 6.8442206 5.912643 -0.649376 2.5128078 9.88566 1.2378252 -2.8220816 -14.816604 -0.617864 0.17270878 12.350741 3.80326 -1.4553607 -7.672292 0.88309824 8.817231 3.7848 1.7829152 2.159538 10.1533375 -1.4353167 -1.6117065 -9.1821995 4.9546537 -0.109872684 -2.2976565 6.8861856	Chaetoviridin B is an organic heterotetracyclic compound with formula C23H27ClO6 isolated from Chaetomium globosum. It exhibits antifungal activity against plant pathogenic fungi. It has a role as an antifungal agent and a Chaetomium metabolite. It is an enone, an organochlorine compound, a lactol, an organic heterotetracyclic compound and a delta-lactone.
7837	1.8826102 2.1183057 -0.3683555 -1.7900553 -2.3031766 -2.6228473 -2.4463062 1.5287374 0.7360848 3.6011343 1.3157231 -1.2066194 0.70216656 0.89889544 -0.42523158 -0.28681156 2.640093 -0.58377767 -3.9583752 1.5134687 -0.9438312 -2.2782311 -4.054453 -3.0600078 -3.597259 -1.4752694 0.23961753 5.1576385 -0.70202774 -1.0955456 1.5382757 -1.217143 0.06818981 1.739087 3.3925152 -0.40743095 -0.6425602 2.5931225 -0.25968087 -0.12236726 -1.586456 2.7302377 0.9176983 0.053854525 -0.5831403 -2.3549705 0.38404447 0.03525141 -0.6915561 3.2708163 2.893507 -1.94365 1.6747576 1.7938443 2.4784937 0.28365695 -0.42873028 1.0430336 -0.49596885 -0.029290304 0.38083988 -2.3348846 -1.0590436 4.21971 -0.67142314 0.995679 2.1038864 -0.2578271 3.2271128 -0.05069925 0.5001226 1.5407162 -2.851447 1.3111396 0.110933326 -1.0496202 -5.109379 2.9234393 0.9134724 0.89322 -3.8488042 -0.78783935 -0.29086187 1.4824873 1.2299682 -1.8911356 0.97747 0.2623201 4.264364 -1.2976856 -0.8748244 1.1938272 0.45697653 2.2154784 -2.4072714 -0.51737225 2.025135 -2.1311464 0.84316057 -0.78091705 2.7880847 -1.3473648 -3.1249366 -1.3843422 -0.24985893 0.910315 -1.0609155 -1.9463617 0.074585885 3.1727736 -0.054219685 -0.273717 -1.9065931 0.40123641 2.616464 -1.5886154 -1.1873208 0.7191698 2.8365457 1.6171296 0.8939252 0.58621526 -0.92386734 -1.4833211 1.2001147 -4.82261 3.7139044 2.614784 -0.8677912 1.9152515 0.69722694 -0.37430197 -4.268869 3.4450467 3.5868142 1.3461957 1.0864059 1.9637008 4.69162 2.3546932 -0.885085 -0.4608478 -0.91731936 2.2078252 2.8411844 -5.2553606 -0.6258012 3.3751767 -3.4843743 0.90793985 -0.6444783 0.42036614 -2.347101 1.3234032 1.510112 0.9127512 2.8296187 3.8677335 4.0129633 -1.3172483 -4.827383 0.3948276 -1.0224235 -3.038444 -0.9102447 -0.9161593 4.814349 3.3016236 -3.2240856 0.31723776 0.9760449 2.687401 1.1630021 0.13052152 -1.2627777 -1.0101389 3.401539 3.0379303 -0.90843755 -0.60853744 -0.15050906 0.47273195 -3.1856444 -0.05801812 1.9276354 0.14664073 -1.1620717 -0.94716364 0.7556652 0.2849151 2.1255705 2.192176 1.1252767 0.566723 -0.13825054 0.4175012 2.187616 0.28328624 1.3356565 1.354167 -2.522176 -0.72879183 0.93754077 4.040523 -0.15734112 -1.0648487 1.2255149 -0.4450116 0.5514221 1.7186983 -0.044461917 -1.3208585 -0.5553435 -2.6670973 -0.19070216 1.9234734 0.28429767 -2.0668716 2.2364535 0.61628616 0.91420805 1.7955136 -2.5456383 2.2992733 -3.7059836 0.47096732 -1.9138422 1.7112058 -1.2531408 0.98789966 0.27367696 0.4261599 0.5133257 -1.388315 0.9131001 1.6989367 2.03309 -0.1495831 -2.9867811 -1.8122928 0.42520005 0.20198601 -0.069990665 -1.1566081 0.7714167 -0.59292674 0.7295444 -0.09283804 -1.3800275 -0.6181503 1.6171095 1.6538033 -0.32689404 0.15594524 -0.031733975 1.0780075 1.2431412 -3.8001614 -0.5465004 0.06551191 -1.4874365 -1.4634624 -0.72172004 -2.7635407 -1.1287684 -0.23582216 -0.023635358 0.61801666 1.1817125 -0.06415807 -1.4137228 -0.6000408 1.4806267 1.086452 2.6497002 -0.09577143 -0.42952067 -0.6456443 -0.097388536 1.1534381 -3.6085978 -0.42798448 -1.3072052 0.77642447 0.09796429 -2.376673 -1.4713897 -2.0814636 2.3374264 0.8150239 2.5112946 -0.3574977 4.0141907 -0.3081869 1.0338162 -4.134886 0.32540554 -1.0075564 0.2110494 2.6557245	Glycidyl methacrylate is an enoate ester obtained by formal condensation of the carboxy group of methacrylic acid with the hydroxy group of glycidol. It is an enoate ester and an epoxide. It derives from a methacrylic acid and a glycidol.
11609971	-1.5237789 2.1002216 -2.8227367 -0.837847 -1.1140116 -7.7300086 -6.91629 1.6502817 0.25096333 2.4959607 9.03837 -9.54962 -1.3210995 15.547946 9.105863 -2.2015288 8.366523 0.8574102 -13.4537945 4.9304132 -2.8676293 -9.144604 -1.3100576 -2.3912623 0.26665485 0.40064263 -3.1507316 11.794589 -0.45915607 -3.93169 1.6349858 -2.9907432 4.8948135 4.847493 2.27977 3.8072886 0.07806357 4.028608 0.11862497 -6.0766625 -0.9083841 3.1505928 2.2372484 -10.430118 4.0620894 -5.079051 7.996321 -5.4446306 2.9655137 6.6839404 6.7002473 -3.327155 6.478941 5.923601 -1.6071069 4.871569 -7.05417 -3.753927 -3.713224 -2.410284 1.6210911 -4.286762 -4.5452986 4.121253 -0.19321507 -3.5559108 3.6510673 3.4537258 -1.0087411 3.077765 0.5466236 -3.7255805 -1.7819384 0.22388238 -0.21783076 -4.1082153 -5.115271 14.139014 9.041735 7.873501 0.91206604 -4.5124545 -0.043611526 2.204223 1.9817535 -3.1776843 0.049194366 -6.6435456 11.958512 -3.5156143 -0.10700373 -6.0899615 -0.6409517 -3.198749 2.336667 4.0364213 0.5681519 2.5462625 -5.113484 -1.8161854 -0.9120376 -11.323219 -7.7635045 -3.4772167 6.256756 4.8061748 0.68662405 -6.5116215 3.0311456 0.88930887 -5.9453745 -0.69237715 -3.563097 -0.3043807 9.993007 -4.104289 0.66955763 -2.6549826 5.03447 8.655361 5.727317 0.98303246 -4.119697 -0.52026254 10.853311 -10.893908 6.7224374 5.8556433 -5.7098293 5.3125644 3.0081034 1.8276323 -9.552565 1.1048641 12.33976 7.567531 -1.5188859 -2.4130585 3.1682894 9.738836 -4.06965 -2.2374516 -2.1100826 5.6172404 8.607933 -7.2856326 -2.4132464 -0.53518134 -7.600826 -1.0674614 5.5154147 -4.6477885 -15.230845 3.5901911 -2.8133411 1.7763158 6.1784396 0.27736598 0.293113 -7.9788814 -2.7334359 0.90796655 -0.58482814 -5.7701335 7.932047 -2.2717197 10.579325 6.0856333 -4.845023 -6.052936 0.63859844 5.995242 6.034366 -2.5351748 1.0475826 -2.226429 3.035524 1.6916176 -4.2668376 3.919873 3.192294 0.2859574 -9.321435 -5.113996 4.144207 -0.81564546 -9.634635 5.9902096 1.9869711 2.7742164 4.9829903 -2.3077018 -0.25783718 0.4035336 -4.245544 -2.7588284 7.2650332 -2.8192883 -1.0857265 -0.75033224 2.7385933 -6.980931 2.4084177 4.1607695 -0.10507412 0.6314323 -0.017270524 -2.7371123 4.416449 1.7008212 -3.2625446 7.3330345 0.23011486 -4.6376467 5.557457 0.9751153 0.032452784 5.10783 -2.9083223 -1.8429146 5.375494 -10.713036 -6.3258877 -4.1030927 -4.380791 -3.4499762 7.825203 -4.082996 4.587011 -3.3148274 5.62559 9.8575 5.7345138 -3.8536675 -2.0388288 0.03770145 -2.2414794 1.3138804 -2.211056 -7.135466 0.4469968 -6.142695 -7.942852 1.3620765 -0.8627144 -2.7274187 4.1883254 1.3030627 -6.191709 -1.4660263 1.2510331 7.224733 6.209515 0.9425358 -3.96327 0.052099425 4.2777214 -4.418404 1.3305305 -9.050954 -1.8756095 -5.0641685 -6.0266614 5.913846 -8.745245 -0.89421713 -2.1850975 -0.24376042 1.0700495 4.797384 4.827832 -5.28092 -0.9230657 11.986293 12.542149 -4.087689 4.4126 8.399917 1.1681802 -2.4700346 -13.545316 -6.46223 -7.202953 9.873411 6.284606 -4.861883 0.63884956 1.1531646 9.273002 2.0373955 1.8844209 2.0096965 10.323933 -2.8972201 2.0179152 -6.0844684 3.02439 -2.8060334 2.3137755 7.0311313	Glycyrrhizol B is an organic heteropentacyclic compound that is 2H-pyrano[3',4',5'',6'']-pterocarpene substituted by a hydroxy group at position 7, a methoxy group at position 5 and geminal methyl groups at position 2''. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, an ether and a member of phenols.
517044	0.21644275 0.16625124 0.2775272 -1.0696546 -1.6251619 -1.7114729 0.12805074 0.5688608 0.053217087 0.9419738 1.372298 -0.4914519 -0.09441074 -0.72757673 -0.05010701 -1.3857119 -0.22083445 -0.6133718 -0.8565666 0.23418258 -0.94173205 -1.6455001 -1.1410453 -0.9914214 -0.41323346 -0.24947338 0.68906957 1.0465904 -0.1403569 -1.4540478 -0.622521 -1.6011603 0.2266517 0.6713605 0.74898756 0.8014791 -0.08588614 0.7415939 0.4472765 1.7248334 -0.58616865 0.39975402 0.22673494 -0.28030306 -0.1022442 0.9866236 0.49040237 -0.082969375 -0.7182635 0.45388383 2.002586 -0.5606797 0.9916607 1.7527126 1.3584352 0.3225217 0.52366173 -0.44681716 -0.5632198 -0.12717299 0.9801538 -0.32448727 0.0023587346 0.25271302 -1.1520902 0.75208974 1.2980626 0.04964882 0.18112418 -0.25078174 1.2089785 0.24707745 -2.0928624 -0.7884284 -1.0968142 -0.9165205 -1.2886006 -0.55621356 0.55859405 0.17134295 -0.8108627 -1.376598 -1.1465974 0.28175744 0.701404 -0.7868186 -0.63677746 0.99733895 -0.12954405 0.77215135 -0.5624604 0.4681115 -0.37337783 0.891864 -0.97490966 0.72958976 1.2447982 -0.35741824 -0.46492466 -0.8202585 1.0880088 -1.0352662 -0.90742207 -0.6740957 -1.1251432 -0.3058532 -0.6402347 -0.53752846 0.3219506 0.5443296 -0.45203623 -0.096700795 -0.75038505 0.025375053 0.937423 -0.15985265 0.45836905 -0.019522049 0.4647082 0.7512015 1.2317548 -0.6435609 0.12322168 -0.43346125 0.009447396 -0.9499035 1.5848798 1.1879971 0.08162615 0.4429195 0.58565474 0.3224335 -1.9399676 0.9580246 0.8981635 0.80428827 0.63838655 -0.06283218 2.8230119 0.8890618 -0.22500253 -0.5213431 -0.74321944 0.93599975 1.6028742 -2.1461453 -0.21359888 1.160843 0.2991895 0.015650228 -0.41396943 0.05809321 -1.6933448 -0.38284507 0.93902886 -0.2792771 1.3759739 0.10476488 0.9984059 -0.004520621 -2.0198755 0.37188604 -0.38046634 -1.1205201 0.21184854 -1.6802968 1.4423527 1.3834969 -1.941262 0.57061 0.7565125 1.1505796 0.5017571 0.716631 0.09824547 -0.50867975 1.3381855 2.0499768 0.4229959 -1.0110425 0.7341687 -0.076202676 -1.440095 0.3741372 -0.5287053 -0.46391097 -1.6151786 1.1051846 0.37166232 0.28883085 1.4798999 1.5411847 0.58802193 0.4425915 -1.0215213 0.22945566 1.2476293 0.08204888 0.09199253 -0.15532604 -1.448426 -0.39478445 0.44934744 2.1872942 -0.8450963 -0.39599276 1.1735429 0.29034746 0.7545075 0.96852845 -0.6620276 -0.067051634 -0.013800123 -0.27000672 1.2591269 -0.34456614 -0.9767406 -0.7973597 0.37475657 0.70273596 0.51396376 0.64232355 -1.5046918 0.93186194 -1.2430798 -0.100631334 0.49700153 0.39202306 -0.60715544 -0.028412595 0.3655765 1.060824 -0.90699863 -0.098535806 0.7053293 0.09535651 0.4282378 -0.70273423 -0.79542863 -0.18459484 1.3531085 0.3314712 -0.73008466 -0.33855593 0.55030197 -0.6797799 0.73727226 1.1874956 -0.86634445 -0.2014661 1.0798031 0.5526483 -0.07578799 0.57386065 -0.42908043 -0.19440034 0.46949083 -0.5165974 0.5477592 -0.65774983 0.74169385 -0.9769847 0.15947725 -0.24690445 -0.69961065 0.59792596 -0.061020464 0.6250116 1.3665309 -0.47592407 0.303437 0.09765691 1.8261243 2.477253 0.77631766 -0.34201708 0.8514864 0.1624606 -0.6474739 0.24150099 -1.2495023 0.29504195 -0.53912747 -0.5499866 1.0339922 -0.85646075 0.28901136 0.017321954 0.43356183 0.38352266 3.093398 -0.06354612 1.1109121 -1.1541352 -0.22726083 -1.8240199 -0.61773056 0.029513985 1.9414656 0.18055779	Potassium acetate is a potassium salt comprising equal numbers of potassium and acetate ions It has a role as a food acidity regulator. It contains an acetate.
12309361	1.3659004 6.024445 -2.9987442 -0.46629012 -2.5378096 -7.593714 -7.142294 -0.8690961 -0.9003347 2.6584227 3.3960154 -4.3005605 -0.2563234 10.899742 0.7917169 0.011775225 8.632555 1.6750867 -8.102087 7.646534 -4.533984 -2.300183 -2.703976 -5.710164 -2.8227 -1.629225 -0.32119665 10.04084 -1.8610084 -2.9027758 -0.36027193 -1.9967673 2.812117 6.1431327 5.286397 0.96817255 0.33676475 4.1252995 -3.1129193 -1.3160511 -1.1583279 3.5817003 2.998231 -3.1089902 -0.2746652 -4.644136 4.7079363 -3.2157886 2.462183 3.532392 5.6288857 -4.2100716 3.389155 2.8529897 -1.7734601 0.051054973 -1.6248745 -3.9767163 -6.2988605 -0.7913606 -1.5227773 -0.108583786 -3.9009879 7.7420588 -1.4599628 -1.4094087 -1.6885875 4.094659 0.46851593 0.5406416 -1.0855886 4.4825525 -2.9185622 -1.7924068 2.0641723 -4.31923 -7.1079307 9.708605 6.3432283 8.061167 -0.7659879 -3.5957499 -0.59476906 5.5180073 -0.87430656 -4.229845 1.2578949 -4.5145855 9.560295 -6.3434687 -0.1386646 -1.3865429 0.33143705 2.3248718 -3.0959463 5.235737 -3.1214786 0.034684427 -2.3544612 -1.702937 -0.66676277 -7.3513746 -8.726165 -2.0571969 6.4293756 3.224193 0.28035796 -7.115206 -4.2837176 5.5098085 -1.927054 -4.5662303 -2.9923859 -1.6626704 10.130301 -6.931424 3.171782 2.6311626 4.860919 5.1099067 2.6983776 0.43471363 -5.7414246 -1.3623018 9.945321 -10.226572 10.370838 3.9837804 -0.9464953 6.4210315 7.4965405 -0.53971124 -11.022292 5.6819277 12.107817 3.6261594 2.8068876 0.30556256 3.3523781 10.408107 -3.732736 -1.5197148 -1.1780518 4.81791 7.7927837 -2.7272515 -3.217077 4.859958 -5.49735 3.6966188 4.5198627 -1.3108222 -13.484648 1.5885426 -1.0841119 -2.5960262 5.9156165 1.2849925 3.934694 -8.168463 -8.432505 1.5601664 -6.6147323 -4.5934534 -0.5440178 -6.206484 11.178238 6.3758583 -6.1645393 -2.5809042 -2.181274 2.8855188 5.730896 0.42943314 1.4132174 -2.7981608 2.4658172 6.0405173 -3.0883772 2.2461085 5.919609 1.0668886 -5.568055 -1.3094867 6.2720113 -5.230419 -5.7684326 2.8070745 0.42940044 2.4661374 6.3997374 1.7742411 1.5320182 -2.7981846 -4.04478 1.279742 6.019529 -1.1748859 -0.20253634 2.3217092 4.0799336 -7.166151 3.5889125 4.014955 3.5863416 4.780212 2.1594937 -0.6815307 3.2611427 4.071586 0.18400201 3.6745718 1.1343907 -1.1057234 5.2358055 3.6908782 -0.30393836 -1.7235293 -3.8316116 -1.4714038 3.357298 -7.788976 -3.3765616 -1.6594276 -7.734389 -2.5741487 1.38826 -3.6000085 -0.73858386 -2.0880892 3.5419068 3.4255362 2.8337917 -1.0437248 -0.62845707 2.0303063 0.714787 1.1156704 -0.97125006 -1.450851 0.29025638 -7.32778 -5.121887 0.11278707 -1.9857812 -3.7536557 3.3681834 2.3075523 -2.5338683 -0.8371793 4.7838507 3.8426151 1.2607589 -0.49745226 -1.6672717 1.7179067 5.2293677 -7.2034974 0.6671302 -2.9159076 -2.150479 -2.1323366 -8.197376 -0.078723125 -8.370167 -0.89529115 -1.5448282 -0.8043163 4.013311 2.6621675 2.0619164 -4.759775 0.70758235 9.2360115 8.410382 -3.7225428 1.7348437 0.8018744 -2.5281458 -5.1604214 -12.13479 -5.409964 -6.7439866 5.255175 2.5955822 -5.575345 0.48988807 -1.3598804 7.7405305 0.2797651 2.181554 -1.0652776 12.474065 -4.252786 0.3410136 -7.061021 2.0391145 -2.2576585 2.2838216 6.3481913	Dregamine is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several species of Tabernaemontana. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, an organic heterotetracyclic compound, a methyl ester and an alkaloid ester.
6395359	-0.50442785 0.54390806 -0.28150812 -0.73409706 2.2320611 -2.2297096 -1.0570089 -0.10754386 -1.4918954 0.78255457 2.7246637 -3.0024076 0.1657376 4.4692917 0.93920887 -0.6033635 -2.036436 -1.3015246 -6.588349 1.2925662 -0.89796376 -3.8775353 -0.7824508 -0.69192237 -2.3234003 2.4085875 -0.46845463 3.561174 -0.50768703 -3.4782562 0.0047438536 -2.0020912 -1.0586624 0.88353 1.6724116 3.2382689 -1.3663262 4.4568753 0.30705115 1.7062801 -1.4475543 -0.87912935 -2.1222897 -0.20854107 -3.3928874 0.928932 1.9756628 -0.75675076 0.9101338 0.36679086 1.7514465 -0.84476405 2.8307197 -1.3221563 3.0598547 -1.0815592 1.4926233 1.2448449 -0.42086223 -2.3897448 0.5265128 -3.1069381 2.7127352 2.2629213 -0.5137807 1.1863357 0.9925133 -0.5425208 -0.30717793 -1.9347807 -0.2900431 1.5684817 -1.6714095 1.4740051 0.70571405 1.372269 -3.0163944 0.6618687 0.7139798 2.849644 -0.70793396 0.4228801 -0.16480845 1.5935228 0.5950101 -1.6214443 2.1964142 0.51295453 2.8698447 0.38386565 -2.3529303 -0.8967863 1.8729582 -0.8877074 -0.3068661 2.3393092 1.1250896 1.4643006 0.008906593 1.3094137 0.77742267 -0.11096196 0.11932847 -0.73026186 -2.3628411 -0.01630019 -1.5915955 -0.8587379 1.9809637 2.418735 -2.9037764 -1.5433348 -3.4072196 -1.0115217 2.1427085 3.3377109 -0.74100053 2.3400903 0.682875 1.05294 2.4409664 -0.044757713 -1.5467795 0.99027985 -0.031792834 -6.2743254 3.2292874 4.890507 -1.4092646 2.455029 1.7986726 -1.3570269 -1.6424427 -0.27114868 1.161104 1.0135194 0.15055905 -0.4638519 4.330649 0.15095156 -2.2525296 1.4710706 0.55430186 1.1431489 4.161217 -3.3541832 0.60007024 1.7569041 -2.1366577 0.19902462 1.2740504 -0.9110966 -6.2877436 1.5794255 -1.1667647 2.0253537 0.028168913 2.3253593 4.191546 -0.8376077 -0.9356758 3.5603516 -0.9396386 -2.6604123 2.4936194 -0.4486625 0.88947606 3.171684 1.155426 1.8480629 2.118641 4.792814 0.9893252 1.8276435 0.038407423 1.051472 6.3462853 1.7721953 -2.6130521 -2.8887458 0.3566128 0.4430851 -2.713163 -3.7111657 2.4212518 0.60271263 -3.9026155 1.3230314 0.07894406 1.7319696 4.1010146 4.013542 0.012747076 -2.245007 1.088304 0.45178595 0.004615031 2.2293785 0.8501432 0.24477655 0.095923245 0.067265056 0.6794727 -1.3518276 2.5653224 0.56598914 0.017265819 -0.9179504 2.2407055 0.27792245 0.5327743 0.13071461 -0.5324561 -0.019368976 -1.2837223 1.9541856 -0.43220633 2.0276258 2.2170806 -1.2956254 -0.056557022 1.486183 -0.2262555 -0.089006536 -2.7525077 -2.1592543 -1.7850515 0.6784766 0.58015746 1.0938485 3.363733 1.8295004 -0.7975245 -1.855775 2.5770676 -0.6307122 1.4338322 -0.2560335 -2.7948816 -1.0849733 -1.3999468 0.9098674 1.5071454 -0.69122946 1.9459057 0.5287919 -1.9088764 0.41863808 -0.44065663 0.57249177 0.29886356 3.5726717 0.5278533 1.6274321 -0.10733199 -0.4586661 1.6320956 0.17883398 -0.96229607 -1.0504168 2.0857205 -1.6318324 -1.1332593 -1.6454746 2.462255 1.5465304 2.137351 -2.1025267 2.4963953 -0.34526458 -0.93509626 -0.20903999 0.6283129 1.5661466 2.6847756 1.351714 -0.29721236 -0.31475493 0.4463067 -2.8044586 -0.7033453 -0.28750667 -0.35699862 1.7288388 1.8461571 0.4970796 1.6026071 0.31768262 1.0106946 -0.055124477 2.9960244 1.5254712 2.6072545 -3.0194204 0.8935696 -4.0823407 -2.4541452 3.432009 1.8305725 1.5589566	Betaine aldehyde hydrate is a quaternary ammonium ion that is the hydrate of betaine aldehyde. It is an aldehyde hydrate and a quaternary ammonium ion.
131708316	-17.982515 30.23861 -1.9260771 6.367055 8.106858 -126.82491 7.886368 10.983091 54.240738 23.746649 20.002241 -33.980213 -50.069496 34.439342 49.12798 -34.667465 8.589504 -37.3268 -121.40023 68.56327 -61.288258 -67.81677 -40.96989 -32.195698 -35.506927 0.660832 6.5282435 35.744 -25.682251 -17.911959 -9.856792 -1.2580575 8.822159 66.53646 63.821533 21.088936 -28.386324 59.59136 2.2044854 -9.322503 -44.73424 24.854673 6.439897 21.547604 -30.18297 -5.1848984 17.145815 5.7738295 -21.06609 105.611984 32.44701 10.934165 63.241978 30.73859 54.091774 29.213953 -45.842945 48.756832 -27.047003 -21.279467 38.38348 -33.539886 -2.6111133 23.435446 -57.909477 6.676475 27.480637 25.013048 14.637552 -21.138182 19.445385 1.6040224 -35.47291 14.947744 -9.943841 -50.60132 -96.10062 73.65214 26.89011 47.75863 -24.151548 -45.272915 -22.707415 29.13273 21.732252 -22.84614 -2.5997734 26.147144 46.409534 -10.722392 -2.7707467 -9.913169 -27.431566 29.534307 -8.81666 -20.084803 70.663284 -16.067656 -4.8894587 -1.980433 5.5449295 0.8559939 -78.82889 11.836909 44.14332 15.868024 -25.80893 -18.88427 12.766661 19.274115 -79.95599 29.588617 24.792776 -16.909735 57.56489 -29.988213 -8.566774 35.689404 34.822433 70.53297 60.34554 15.9040985 -62.556694 -56.090336 53.443195 -79.57434 96.05561 20.305113 -53.495037 40.607807 10.635933 4.3784328 -43.01295 84.89506 88.60627 16.032373 48.64217 -30.108618 62.493107 63.102337 -48.463463 -10.634377 12.429585 10.623638 122.1007 -30.468887 -48.856777 76.746376 -41.44386 -0.07048081 55.614746 -11.156219 -3.7116451 -9.024955 1.1216741 35.701008 85.08885 25.354494 81.60563 -11.0516815 -76.5772 4.00537 -56.10951 25.75879 24.54161 -22.485693 128.31114 27.656351 -70.49919 -19.389833 58.86603 51.533665 49.7283 -6.976979 -16.762453 15.556393 79.30227 75.5169 -16.216059 -12.640004 -43.978004 46.927658 -55.29847 4.62486 15.747195 10.947934 10.518916 -28.620737 29.567354 -0.10058553 43.92463 39.791298 38.53808 46.778427 1.2548728 4.8710675 40.441948 6.9375024 -0.6842782 -0.9715969 -21.13772 -45.497757 53.81353 81.342636 30.023489 16.824945 -7.6334486 12.669121 8.806242 59.214096 -13.546918 -12.484172 -40.19197 -12.353894 -0.19231182 36.04594 -6.7649393 -22.331429 2.2575505 -32.157368 -34.413242 -9.50793 -30.730045 46.187355 -14.76099 -64.669495 -39.01288 40.773483 29.627497 31.353949 1.3663727 47.27865 13.215006 15.50985 -8.767459 9.194 61.14277 -0.637816 -82.81602 -33.62741 -12.4689 -14.263351 -9.745901 0.8338219 15.913232 8.671768 40.649837 -50.612827 -26.24796 -21.738886 12.190534 28.11739 -18.020096 27.5844 0.5651137 32.944416 8.411266 -72.21601 -19.01835 16.664833 -21.097319 -31.630161 25.696863 3.4599738 1.2917814 -45.012733 26.984478 35.19091 34.601265 10.826278 8.069472 -8.2939825 5.225181 37.124134 86.3209 46.292133 -5.700174 -39.160923 50.413887 11.615876 -20.75297 -19.25367 7.4751925 30.792347 77.62782 -63.860874 0.020320486 -20.019064 77.55136 20.63351 57.922974 -57.029427 91.364586 -17.109716 6.4465523 -66.91825 -19.626604 -25.818003 62.6755 20.91181	HP_dp10_0002 is a heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-b-D-GlcAp-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin decasaccharide, an oligosaccharide sulfate and an amino decasaccharide.
45266541	7.087682 18.592682 5.7005415 -6.852383 5.6517763 -22.975628 -3.8929176 14.768453 6.665274 12.43823 15.991979 -11.756133 -2.0120473 7.738986 6.017443 -10.321362 5.046004 -1.9712226 -29.092312 11.511377 -20.063847 -17.283724 -18.294151 -14.096178 -16.30284 5.7482123 4.033406 15.385389 -7.3723416 -14.5295515 -1.25234 -1.6796888 2.5166445 14.419417 17.659584 7.536452 4.184354 16.341776 0.52671117 4.2716904 -12.942933 1.3247218 -3.7913973 -7.7543855 -15.078979 1.5472403 8.471036 -0.6553642 -3.5513313 6.4249077 21.32951 -2.3145761 12.59103 9.595057 18.126846 -4.440669 2.9459226 -2.4168153 -9.541847 -11.447448 5.8719645 -9.481156 8.825952 10.854374 -4.3265033 -0.316792 8.040627 1.3623203 4.4406114 2.2112198 0.8303396 7.6603217 -18.962044 6.3870716 -1.9517565 1.942282 -18.700132 5.6962056 5.8520646 5.390399 -7.8620586 -10.686277 -2.1062226 6.218676 2.599172 -2.4062712 12.144358 8.141153 13.668334 -7.383814 -4.786415 -1.3659253 5.1258793 3.6646771 -8.07164 0.8395717 15.322642 -1.7501063 4.905716 2.070695 9.111096 7.6213837 -9.630682 -1.1937265 -2.064889 -4.1069236 0.34416687 -2.8138125 7.132004 20.175694 -17.629467 -5.408586 -10.51193 -2.1884227 15.174063 -0.052895874 -2.4338903 -0.59391475 12.976437 11.403755 17.367872 -3.2869196 -23.395569 -0.46528512 10.748141 -21.204283 27.304554 14.5056715 -1.6117694 19.388466 11.092611 1.2197442 -16.931692 17.689688 23.060932 2.3512821 7.531764 -0.40774786 25.040644 15.23038 -0.17432489 -6.820936 3.459276 15.899525 25.450066 -20.629776 -3.5230103 24.596928 -20.593775 2.445871 14.095586 1.5693067 -21.564707 1.0744221 -4.193718 3.9095888 17.046274 18.633629 20.376724 -10.272397 -12.247118 2.438605 -19.72211 -10.242599 7.9659734 -12.409639 25.76601 10.7571535 -18.338705 -1.6858554 6.888542 11.183807 10.737328 -6.9643292 1.5834966 -7.342517 21.571304 10.14618 2.6408427 -4.787017 1.4107509 -0.5775211 -6.756338 -2.8667758 10.043785 -0.16688457 -2.8726673 -2.6909966 2.8480146 -1.6520495 14.122121 11.359789 2.9077868 -2.9247198 -7.400738 3.9837265 2.4028482 -4.504883 -3.6559033 -1.9837215 -8.577936 -10.513274 10.389434 17.482403 1.7859839 4.940728 3.0888662 -2.6102848 13.177523 13.544492 2.6949968 2.534033 -1.0784473 4.9135404 -0.9119204 11.071213 -3.4054377 7.6947565 11.737906 0.75851315 -1.9459127 -8.738896 -8.584454 6.5376825 -14.233668 -10.918984 -2.7810457 -0.11281031 1.3065897 -2.7649863 -2.0233622 13.137266 -5.494775 -6.291414 1.9683329 2.0808394 16.373686 -4.9808435 -1.3503829 -4.504771 8.018942 0.5700693 -1.4643679 -7.3155966 12.133295 -1.3680007 3.4140177 -5.4580092 -2.8822312 -1.6190187 12.662024 7.4989543 6.3102922 -0.46582848 -3.0207574 8.282994 3.5640256 -18.07481 -3.560531 -3.447836 -1.3486385 -7.4847336 -2.5145059 -2.6773233 6.113574 -3.8474205 4.921778 5.371119 9.189561 -5.877962 0.45518225 6.760316 14.296067 -0.5602995 21.979275 3.0393972 0.12658066 -12.546958 0.14940533 4.356018 2.845173 -7.059271 -8.803391 0.5932934 12.765376 -9.61754 -0.52706057 -7.033091 7.0787525 -5.378106 16.86048 0.15676624 14.119844 -6.4292636 3.3489306 -16.087933 -4.2699814 9.060877 5.7123227 6.6179004	Acetyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of acetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetyl-CoA.
5359430	-3.964078 4.320452 -0.72613907 -3.0447469 0.756936 -15.931219 -3.647896 2.4613926 5.504666 1.600182 7.2371955 -10.73138 -4.605044 16.444319 10.35902 0.3693565 8.918303 -3.5968099 -22.200985 9.329648 -6.5058146 -13.406354 -3.1501112 -7.3022985 -0.6552911 0.18121888 -0.744328 9.69986 -1.8000467 -3.9150364 0.3612909 -0.7885784 5.88389 6.6627617 8.142474 3.7594485 -1.4086304 5.524205 2.1279244 -2.755243 -5.331646 2.4188595 -2.4169376 -7.5900393 2.5995905 -1.817678 8.140827 -2.0073316 3.4098349 16.670061 8.124094 -0.8262809 5.8780746 3.8632743 3.8649533 3.6896384 -8.997342 -0.5122274 -3.9128022 -1.4572992 -2.2899473 -5.4378853 -1.7141898 2.6981568 -3.0196154 -1.3158386 2.5061557 4.5553117 -2.7390323 2.1821053 4.525174 -0.80580705 -4.7408714 3.0042412 -2.7072542 -8.286321 -13.20259 16.051325 8.591583 8.748743 -2.669887 -7.4341054 -1.6464111 0.87360597 3.322528 -1.7496488 2.3229263 -2.4416618 12.797785 -6.2885485 -2.2559974 -8.042864 -1.2383988 0.3782751 1.8849854 -0.49163413 4.698565 1.8558948 -4.681835 -0.71155626 3.7460485 -9.510414 -12.554735 -1.7877241 10.526399 3.7378085 -1.0080408 -3.540034 3.1389847 -1.426059 -8.482589 1.214238 -0.6559244 -0.718685 13.4553995 -8.891063 -0.42614418 -0.74524415 7.1946445 10.831191 8.326034 1.9965456 -9.855202 -4.932348 10.198597 -13.759904 10.618335 8.15467 -11.820915 4.6454997 1.865427 2.826677 -12.7788315 5.2040234 19.650599 8.4497 -0.18886623 -6.310607 9.192786 13.753572 -6.6517367 -2.8996058 -1.3084121 7.205654 18.405483 -8.368341 -4.3119926 5.7631073 -11.070605 0.66093963 12.530906 -2.0642462 -18.436811 4.565324 -5.8654885 5.265843 13.132487 4.0147114 5.6801443 -10.971215 -8.616286 1.8569038 -3.8915064 -4.3159647 12.362958 -3.6053119 21.81422 7.5201163 -4.91605 -5.192658 3.358354 7.50132 9.302808 -3.3681715 0.35623392 -0.0880477 7.818015 4.2787166 -5.0422864 4.1308885 -0.3942327 -2.3665454 -14.024871 -3.9983366 3.8117185 -4.6303234 -4.9591804 1.2266482 0.016032884 1.224303 8.356447 1.1401608 2.0550272 3.732026 -7.2927165 1.3454214 4.6664424 -1.9907141 -2.0673027 -2.548071 2.2257335 -9.354668 4.727511 7.806713 -0.19304317 -1.0610957 -3.2721136 -1.9559536 4.436336 4.2288327 -1.693249 5.3485417 -3.2307286 -1.5934435 2.142963 4.0650997 -1.2668622 5.4170513 -0.78273165 -6.939049 0.6622702 -9.350565 -5.201103 0.7281006 -7.2081156 -5.9422984 4.950615 -2.435956 4.5694246 -5.216939 4.660995 9.973629 4.419293 -1.3906387 -6.763824 -1.1016399 1.5522597 1.152638 -5.3532624 -5.6877832 -0.7765922 -7.5724125 -6.775707 -0.31103465 6.4261093 -0.666707 4.3936677 -3.2939456 -3.19936 0.14404878 2.510306 7.931691 0.67971814 3.9019518 -1.3163533 2.6417913 3.1415172 -12.191802 -0.14068902 -4.6696568 -3.7432818 -6.936804 -4.963266 5.0854263 -7.976349 -0.8953988 2.3954217 1.6013004 4.3421063 5.62861 5.475821 -3.610128 -0.87591976 12.520928 14.753242 3.7213771 4.518854 2.9125664 4.9852314 0.589522 -9.410627 -8.7601795 -4.2632036 6.757234 9.045275 -8.99228 0.8119414 -1.9355698 12.890831 4.401012 1.0042294 -1.6474792 13.516003 -2.6787508 3.3326342 -9.713759 2.5748754 -4.893271 5.0623198 4.6057906	Quercetin 3-O-alpha-L-fucopyranoside is a quercetin O-glycoside that is quercetin attached to a alpha-L-fucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, an alpha-L-fucoside and a quercetin O-glycoside. It derives from an alpha-L-fucose.
3015009	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Sulfonium is a sulfur hydride, a sulfonium compound and an onium cation. It is a conjugate acid of a hydrogen sulfide.
16724522	2.5145822 3.9480999 -1.5840416 -2.5704799 -3.8349013 -1.4548781 -3.6520512 -1.791329 0.26022947 3.2318773 3.520596 -4.4514194 -1.6171575 8.918739 0.3339375 0.60885876 5.273429 -1.464592 -4.771393 4.0554123 -3.8330364 -4.673777 -6.812448 -1.9622595 -4.4099145 1.6830755 0.19485661 9.027248 -0.29280525 -3.039614 2.5468397 -0.8925183 -1.5862877 3.5896957 7.7351685 0.50054693 -1.0111964 2.7951643 -3.591377 0.23965347 -4.0757227 0.7953459 5.8762817 -1.8444933 -0.7310313 -2.167474 2.3456476 -0.9728776 -1.4684509 4.0258217 4.059951 -2.6998556 1.2633874 0.27400228 0.470823 3.9690275 0.4664569 4.038835 -1.0050541 -0.26595303 1.2106797 -4.8828096 -1.9085153 7.5352306 -1.1420187 -0.78305566 1.7646644 2.720497 -0.46635514 -1.8709422 -2.2917953 2.744845 -3.0152802 -2.8132246 2.4481175 -2.1814866 -1.6566231 8.171911 3.7770362 4.1084733 -1.8412695 -1.0260923 -0.42107916 5.0695553 2.200126 -3.977457 2.797371 -2.806003 10.824625 -4.591761 0.87655246 -1.6176937 -2.517248 0.2595361 -2.4432545 4.552499 -1.1739153 2.4758096 -3.389142 -0.043009818 2.5788567 -7.065678 -5.3917327 0.03669564 3.6533906 1.2474273 -3.4347556 -2.6113303 -3.0824218 4.3874583 -2.8025 0.2118774 0.30418348 -1.8244638 5.3859444 -3.9578886 -0.11163916 0.22714725 3.0496988 5.440394 0.48807395 2.942518 -3.0113673 0.29525292 4.183252 -6.65463 6.160915 3.3189695 -1.4473094 4.416162 3.3943594 0.86837876 -8.586548 1.6529796 6.824878 2.6449106 3.1093569 2.8305218 7.734859 4.51564 -4.748618 0.47551647 -1.230164 2.6628187 0.114886805 -4.4290614 -4.702786 3.601366 -2.2182767 0.38289762 -3.0207593 -1.4060048 -6.711819 2.5301318 2.2421737 -2.360431 3.7651584 3.4903224 3.430149 -3.417132 -3.5283337 0.9559231 -4.363168 -2.852151 -5.3340664 -1.1027164 6.137765 1.5426941 -1.9089805 -0.847365 -0.8047889 2.760683 1.5019236 0.10836369 -4.0057235 -2.2296813 -0.019698821 5.6099243 -2.0777256 1.0302571 -1.336219 1.9306217 -4.4164743 -0.1530289 2.6036654 -1.6294347 -1.1272783 2.5446615 -0.0006799102 1.6230589 3.953136 3.9639075 2.6866446 -3.774132 1.3234743 0.3448158 3.3914595 0.17025127 2.3871279 2.8251748 2.2338734 0.9093224 2.5976088 4.6217756 2.2845817 2.1634758 2.474533 -1.1482043 0.78202116 3.1872973 1.8693553 -1.8507046 -2.3114946 -2.316629 1.3615727 1.4869589 0.7936954 -1.2942339 0.07903862 1.5296931 2.2549205 -3.7293284 -2.2702851 0.9151108 -2.3770642 -3.3532267 -0.14346522 0.29384813 -0.94499695 2.1490948 0.9411046 -0.38816726 2.891281 -1.7912785 2.2237465 0.4350141 0.93035483 0.82573295 -0.26259333 -4.4148264 -3.9397352 -1.6678905 -2.2783315 1.6144325 -1.7592064 -1.0627011 -0.30141094 2.9491081 -0.9469951 -2.9687908 1.9052725 1.1148148 0.2585826 1.9059421 -0.20909616 1.8555572 2.822909 -2.3779783 0.9548867 0.5879772 -4.985171 0.51188076 -3.4507294 0.22347572 -4.5178947 -1.8094571 1.6395181 -0.64308727 2.8331246 0.6647223 -0.10649586 -1.7407483 -3.005556 5.550295 4.552613 -1.5564425 0.35071185 0.18294618 -2.4766192 -4.505325 -7.6029487 -2.1917365 -2.0172844 2.3653383 2.0808458 -5.1158752 -6.2455397 -0.4105316 5.7518353 2.8595614 1.1021643 -1.413778 7.749796 -0.30477047 -2.2851813 -8.334016 0.79703844 -2.1603527 -0.47404894 4.789794	4beta,14-dihydroxy-6alpha,7beta-H-1(10)-cadinene is a cadinane sesquiterpenoid that is 1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol substituted by hydroxymethyl group at position 5, isopropyl group at position 8 and a methyl group at position 2 (the 2S,8R,8aR stereoisomer). Isolated from the culture broth of Tyromyces chioneus, it exhibits anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a cadinane sesquiterpenoid, a tertiary alcohol, a secondary alcohol and a carbobicyclic compound.
122164879	4.6241603 8.122714 1.5531096 -7.0285687 -2.0789793 -6.3775544 -5.173644 4.3246512 -7.934576 6.319983 8.648448 -7.477359 2.8936207 1.309937 0.5101434 -5.043088 2.8949628 4.12067 -11.437121 2.868124 -5.1519213 -5.255289 -1.5226947 -10.451422 -5.5069575 5.7178917 4.861542 10.786163 -5.5776787 -7.1097116 -1.0823449 -5.392585 -3.3521955 6.063103 11.408257 7.0305142 -0.54078984 7.8472033 -2.0347517 6.3068423 0.2008326 -6.9612455 -0.4031212 -0.6308506 -8.643192 3.636691 -1.3427132 2.0184557 -2.4731243 3.7291546 7.1714993 4.8321176 5.851865 5.514719 2.3901453 -4.705974 0.275146 0.55199426 0.93356526 -4.5666327 0.53959787 -9.271591 0.7842142 10.010054 3.537003 0.72191274 2.816157 -1.7670509 4.3081045 -6.370733 4.67319 0.42009652 -6.432498 1.9330419 -3.324609 2.6259377 -4.024261 6.5867662 3.196899 3.119021 -5.506296 -0.5021873 2.2410357 7.95522 1.6627483 -2.6691067 -0.13237667 1.3738506 10.185687 -4.718144 2.3329623 3.4221363 5.6925106 -2.0272968 -1.2178221 1.9478693 -0.9616895 0.18284488 0.7054143 3.38971 5.0961742 1.4399157 -6.23444 -3.6239421 -5.6702394 5.033537 -2.6525092 2.2345176 3.326597 6.411277 -5.6786256 0.037385963 -10.717071 -3.695324 -0.14918792 -0.056859545 -5.3431396 5.8761425 5.9244714 9.237 11.780282 1.0318599 0.2865296 1.1554823 5.19425 -14.285755 7.9382586 11.95813 -4.570372 6.370154 10.521262 -5.0546827 -4.748853 2.2649877 7.1784277 -5.5160747 1.7553815 0.557928 13.124392 1.2058945 -3.6608334 0.45852292 2.1329236 6.5511045 8.726236 -14.400128 -2.7568436 7.1947894 -6.5652924 -0.25079682 -1.2942208 -1.880656 -10.233971 3.3292587 -0.54782045 -0.16171433 2.041305 8.847682 12.321657 -1.4552358 -10.617221 6.2264767 -0.65865463 -6.4767795 7.719742 -0.6245004 4.0882316 7.785334 -3.6456714 5.660264 -0.05661288 9.618977 -1.228506 2.0000904 -2.5871277 1.5935358 11.791372 4.9125566 -6.5410953 -9.235947 2.8533778 1.7789938 -7.2616167 0.60409564 6.349848 3.5292742 -4.5493426 -0.53910977 4.560186 7.6909 2.9654987 12.419646 -0.6710329 -2.6873226 1.8928871 4.9044394 5.33178 3.750985 4.669455 1.1811645 -0.8648859 1.440891 2.3353608 1.0911361 2.9542756 -5.0418305 0.8839585 -3.7523694 4.362684 -0.6664736 -1.5347617 1.9385319 5.110941 -7.5874877 2.656312 -3.237253 -2.0469065 -5.4479194 6.4381676 -3.9052587 -2.4225256 7.2188416 -3.8919313 4.6932306 -15.636202 2.7039704 -6.29858 1.0287676 -4.6944175 6.022964 2.6568365 2.1683245 -0.9420437 -4.770916 4.5271945 -2.6515915 8.112886 -3.6767845 -5.68923 -5.9896073 -2.2911294 -1.6944689 2.0236144 -4.596406 3.8176954 4.507181 -2.9296649 -0.44155645 -4.7931833 8.290996 8.008722 1.8333893 -0.10362918 3.9790084 1.4991158 -4.9430428 9.610865 -2.9230654 -7.018015 -3.9137404 4.7788057 -5.5900893 -2.4265919 -3.782161 3.125148 4.1838636 6.315049 -3.373154 8.207673 -3.233641 -3.356165 -2.5103486 0.39555198 2.3050642 2.0451496 10.344717 -0.20191042 0.6607969 5.3863935 -4.305711 -7.4440317 4.546168 -3.3444977 1.0593421 8.596451 4.657527 0.109293625 -2.2289279 7.2374206 5.932615 6.8889565 2.9520836 5.517596 -2.8299878 1.0658175 -4.5277205 1.6586448 2.331994 3.4207644 2.902516	10,11-dihydroleukotriene B4(1-) is an icosanoid anion that is the conjugate base of 10,11-dihydroleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 10,11-dihydroleukotriene B4.
14525	2.1097775 0.68059266 -1.48068 -0.9330765 -3.1247451 0.19735025 -0.2726148 0.22535935 2.1244648 2.5767937 4.1795564 -3.2884214 -1.7490604 4.451363 0.8256002 -0.32595563 6.4573717 -0.8011388 -4.1438813 0.8994085 -0.44020498 -5.349749 -2.7710028 1.4173663 -2.4834213 0.48000556 0.0401994 5.7007003 -0.63081825 -3.9945571 0.7249884 0.22077933 -1.156529 3.0851939 3.9839344 0.18015787 -1.2539519 2.3062937 -2.2805064 -0.5221422 -1.8084354 2.7045112 5.5574455 -2.7805073 -1.5182014 -0.0018869042 -0.11220446 -0.09802138 -0.617754 1.5951056 2.1498632 -2.8915222 1.4014784 0.6307631 -0.094576135 4.6282263 -0.61959696 2.8750157 -1.2141296 -0.30508924 3.6874986 -1.2870181 -1.3790678 5.5881944 -2.7438264 -2.3335993 2.1354742 3.2390418 -0.027366579 -1.2499804 -2.9504862 -0.2514623 -3.518993 -0.33994925 2.5809333 -1.6668453 0.43029073 3.6583261 2.339534 3.0033762 -1.3369052 -0.9059251 -0.7419336 4.209608 0.55499685 -2.0875635 0.58374953 -2.692775 3.9372642 -2.099379 2.1559038 -0.17110667 -1.8825121 0.5377998 -0.84234893 3.3494272 -0.05225953 1.6253376 -3.0634828 -1.6930557 -0.113589525 -5.171403 -2.6129055 0.6843092 2.64768 2.6960628 -2.7372365 -4.7581835 -2.178989 4.280431 -3.9732385 2.4350936 1.2722368 -1.4489975 3.3738241 -2.1011908 0.48630103 -1.703378 1.9708263 4.3042254 0.7430716 1.5563438 -1.3751808 -0.8224647 3.9277463 -4.3789725 3.5810034 0.5436801 -0.8437848 4.0217147 0.9481734 -0.12865072 -3.8391044 0.611293 3.8383143 1.3511131 2.114673 2.0411305 3.7001956 4.092979 -2.3271723 -0.79631 -0.31185743 1.8065996 0.2872343 -2.132557 -4.311286 2.245113 -1.258285 -1.3062983 -2.4359438 -0.66262597 -3.9417348 0.59898835 1.779552 -1.0733304 1.4520723 1.6698949 2.5112147 -2.30138 -1.4668877 0.8699147 -2.6101983 -1.0732375 -4.575927 -0.022598952 4.2045465 1.7476214 -4.035293 -2.7341542 0.5808294 2.6781492 0.11382459 0.04421273 -1.8311464 -1.538235 -0.7244562 3.2057886 -0.6860464 1.0966941 -1.8469304 1.6372707 -3.4500136 -0.03555286 1.6604532 0.0898676 -3.5644786 1.8866879 1.2822574 0.6524365 3.4773202 2.328359 1.3533498 -3.1408563 2.6550765 0.400263 2.9749877 -0.700186 0.6131665 0.87376684 0.83157516 1.2558413 1.5714976 3.6526291 1.0792382 2.0456076 2.9337425 -0.6205725 1.802384 2.1438816 0.11704789 0.39439592 -2.176272 -2.874478 1.9778273 0.05505666 0.9318014 -1.1257756 -0.7572786 1.826644 2.1953654 -2.7754753 -2.0216758 -0.39184046 -0.81331825 -3.2814763 -0.0912087 0.39767343 0.606069 2.473148 -0.013644412 1.1612823 0.84791243 -2.0542233 0.16250677 1.4934099 1.3381231 -0.7375666 -0.8294466 -5.2837925 -1.5654353 0.37913972 -2.495713 1.2465037 -3.6145346 -1.4462891 -0.0148213655 3.293544 -1.6261584 -2.3448942 1.231409 0.4692999 -1.352676 0.06887214 -0.7540643 3.1424854 2.4182348 -1.1023895 1.3589036 -0.66237 -3.121956 -0.050250106 -3.1057775 0.8251605 -2.185405 -1.846293 0.90887594 -0.23875792 2.0904105 -1.6077068 1.2542245 -1.0270653 -1.0508476 4.581874 2.6616776 -0.62309337 -0.45762345 1.5120915 -1.564074 -3.2987514 -5.392005 -1.9509629 -0.7261864 0.88368976 -0.11775431 -2.1971571 -4.591605 0.77530295 4.9128385 1.7368696 2.6502738 -1.3192531 6.27973 1.846687 -2.3018444 -4.849624 1.3535242 -0.86329734 0.476406 3.0076993	Fenchone is a carbobicyclic compound that is fenchane in which the hydrogens at position 2 are replaced by an oxo group. It is a component of essential oil from fennel (Foeniculum vulgare). It has a role as a plant metabolite. It is a fenchane monoterpenoid, a cyclic terpene ketone and a carbobicyclic compound.
81462	-1.8462496 2.2993844 4.289412 -2.0664947 -2.0757868 -1.8352015 0.7029984 0.5767849 -1.9574394 6.60091 2.468788 -2.8881845 -1.1386366 1.1677964 1.4842192 -2.5107481 3.8134298 -1.5824848 -7.1239696 3.185739 -3.867039 -3.7120464 -3.6456456 -6.7930875 -3.2188292 3.6990497 1.2114775 4.407984 -1.0539477 -3.802341 0.09771761 -1.594285 0.07840863 5.053887 5.2403626 1.7984158 -1.5006301 6.461795 -0.20760235 1.283297 -3.155301 -4.507064 0.6310702 -0.8984724 -2.8696191 3.0967171 1.6278809 1.9519659 -1.0271256 5.605358 0.696428 -0.038936876 2.789298 0.52128434 1.8863386 1.5121682 0.88677925 1.3919916 -0.4514988 -3.871037 -1.4351393 -2.1937447 3.4406893 3.6463716 0.43496993 -1.3108032 0.9048461 -1.4177926 -0.55724716 -1.4159663 -0.43794885 2.6361818 -3.1477978 1.9632536 -1.9781245 -0.7150346 0.7565911 4.4233317 0.9176213 -1.2634956 -1.869309 -1.0358641 -0.72025895 0.33930743 2.644747 0.58642167 3.6884778 3.536417 5.616422 0.23912568 0.3943901 0.11087562 0.8788001 -0.8117385 0.11328277 -0.026242115 0.97677165 1.5725946 0.5807771 2.9667296 3.0428407 2.2344537 -2.888021 -0.30168286 -0.7560836 1.0906327 1.1538687 5.986845 2.358174 4.6813717 -3.976377 0.31217426 -3.097689 -4.67885 2.0263386 -1.6985211 -2.1747906 1.5788577 -1.2763393 5.282391 2.9158506 2.367128 -5.786709 -0.18855299 -0.35597903 -4.984915 4.284226 3.2917287 -0.9501984 5.0389247 3.6189966 -2.7969277 -5.075767 3.8743136 5.0702515 1.5686023 1.4927272 0.15408611 9.514699 0.61388063 -8.136215 2.4135568 3.6204324 3.2554586 6.554704 -6.0621934 -4.3110247 6.1902943 -4.6472783 4.041449 3.148696 -2.1778126 -2.8139305 2.6508086 -3.0832515 2.5932398 5.7288365 4.1927958 7.248837 -0.6626346 -3.6190639 -0.608547 -4.7962804 -2.1098728 1.6492891 0.72626084 8.305609 3.930169 -2.1779466 3.6375866 2.815709 2.9674728 1.8916051 -1.0537229 -0.5331674 -2.2258625 6.9322643 4.8912716 -6.1028595 -3.4255133 -0.6845685 -2.2287865 -3.4162636 2.1348891 1.3080384 -0.17744245 1.4257951 2.1247942 0.7123537 -0.2341047 3.3771048 4.7511396 -1.0220773 3.1100376 1.7764276 4.253167 1.9217904 0.5765429 1.2917352 1.2685075 -0.4383837 -2.0421593 3.8203506 4.819009 0.84105027 -3.3346543 -1.1622672 -0.31253296 -1.2931247 1.9668549 1.1175616 3.0816443 1.5196775 -2.9697707 1.7237546 0.8438145 -4.9427185 3.8840156 4.6209865 -0.29568976 -0.04132151 -1.010655 -1.1003081 4.5017786 -6.33151 -3.5458128 -1.7019122 3.5361001 1.7961812 -0.06968057 0.64543754 1.6147456 -1.6960684 0.4364066 -0.75766516 0.52076423 2.0650277 0.93792945 -2.9602003 0.35405555 0.6591675 -1.3126794 0.20732655 -1.734068 2.8995864 1.7117276 0.69799167 -1.4618793 -3.2737725 2.7523613 4.468773 2.008706 2.9339046 3.752873 1.068939 -3.5209084 1.5998724 -5.847078 -2.8649485 -0.8244926 -1.0043858 -2.5968592 -0.1229367 -0.6796775 3.330633 -1.0125823 5.927765 -0.1011139 4.8693585 -1.5604117 -1.7039721 1.6484362 0.35633597 0.2415807 7.6722746 4.798906 -2.1512728 -1.4953672 1.616467 -0.5531969 -2.3616066 -1.583117 -3.2511902 -2.5098207 6.742923 -2.7842221 -1.0571624 0.5460048 4.49949 4.2760386 2.5355186 -0.7921103 5.3625007 -1.5040953 1.8489695 -5.950772 1.4964876 2.9366994 6.138368 1.5801148	Bis-tris is a buffer substance useful for calibration of glass electrodes and for the preparation of the biochemical and biological buffer solutions; pKa = 6.46 at 25 ℃. It has a role as a buffer. It derives from a member of tris.
9543730	5.0084934 11.874116 4.7177787 -12.99291 -0.73588634 -9.662754 -8.856951 6.1751814 -12.9185505 9.679416 16.535103 -11.93635 5.5120335 -2.5992227 -0.57640564 -6.9571776 4.0494947 12.108783 -19.005785 1.1507518 -5.194759 -3.1155803 2.0585325 -19.536871 -6.783086 10.840645 1.6983767 18.412544 -9.797774 -10.70091 1.8543421 -10.547852 -5.531494 8.890908 18.908396 11.366122 -5.7873077 21.677872 -1.6648073 11.396497 -0.97261363 -16.044382 -2.8946843 -5.668886 -17.178288 1.971839 -3.112745 6.648415 -4.016017 11.381558 14.714637 8.669984 12.106345 9.8464365 7.2610707 -12.33256 0.07069686 -0.42147434 -0.17996114 -6.7567353 -2.0316844 -18.356676 -0.09893479 22.767689 8.204151 2.087419 2.1353776 -1.7421482 9.530951 -9.348509 2.6927319 -2.2001274 -8.47848 7.6775837 -3.7441618 3.0364223 -4.9220347 14.0035715 5.6631455 3.93667 -10.345284 -0.39146096 2.0534446 15.60046 4.7795424 -0.050238766 3.0907016 4.0629907 22.250399 -14.344913 5.2664886 8.453433 13.043247 -3.284627 -1.3999283 -2.199249 2.3702052 0.8785874 7.9488916 10.0934105 9.323249 5.1664214 -9.855824 -1.8515447 -16.5151 9.365935 1.4518409 1.2148387 7.252475 15.476318 -8.142364 5.9823246 -17.98323 -6.081159 0.2268825 2.269177 -9.52684 10.368731 11.65442 16.135292 23.062693 3.573482 -3.0405324 -0.30705798 12.447214 -31.643143 15.845392 23.391478 -2.257594 16.489481 19.770054 -13.199727 -8.038511 7.6208143 15.28312 -5.613799 6.975576 4.038526 23.664944 4.7087965 -10.456422 1.0754957 2.526483 8.178993 18.933838 -28.811184 -7.903571 19.45328 -16.074453 0.48905003 2.3387573 -1.1873274 -16.007729 4.7828918 -7.223673 5.360914 6.917685 18.461111 28.45468 -4.634404 -20.644257 6.835472 -7.312037 -12.155706 15.342664 1.9780875 9.058787 18.203373 -9.09773 13.261731 6.14611 14.79919 -2.3267467 4.6935377 -3.3672113 0.8679357 24.270248 8.339352 -18.770578 -17.119795 1.538752 3.6903286 -8.705902 2.0486794 12.969052 6.522076 -5.17561 0.42025185 9.112461 14.471292 3.3401532 23.177788 -1.422727 -1.8449439 2.1674092 5.1442003 7.850303 11.060197 9.87838 4.907451 -7.5890527 0.80722016 5.948203 4.312739 5.3952913 -11.8443165 1.6001072 -3.520205 2.393663 -0.092475116 -8.644233 1.5251977 11.545132 -17.59294 2.8611898 -3.5603595 -5.776002 -8.111009 15.946583 -6.835592 -6.6398387 15.211297 -11.30275 9.472598 -32.612156 7.1260133 -12.114944 0.06401753 -10.999934 11.344792 6.42792 4.0599356 -6.5402145 -11.123369 4.1666284 1.9360944 21.629625 -2.4457562 -12.415176 -4.7984343 -3.473633 -3.875191 5.4015656 -4.9828367 3.0363717 7.4167833 0.54667234 -1.9949096 -7.4329004 19.117228 13.838738 0.025061548 -2.9473393 1.903915 6.524758 -8.241121 14.870364 -10.620035 -13.8177595 -8.481145 5.6625233 -10.5746 -3.348995 -7.84132 8.82667 1.0032861 5.2404284 -8.91083 14.903511 -6.327569 -9.805976 -5.939777 1.4488459 4.80907 0.3714088 24.30879 -5.3872056 -4.3253026 14.601259 -8.111356 -11.24346 5.040357 -6.2315617 -0.7512218 15.354365 11.753973 3.1750054 -7.543253 12.692612 12.268944 12.669543 4.112092 11.488457 -1.8463504 8.594692 -8.9531975 7.9626455 0.15453656 4.5753093 7.280376	1-oleoyl-2-(alpha-linolenoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as oleoyl and alpha-linolenoyl respectively. It has a role as a mouse metabolite. It derives from an alpha-linolenic acid and an oleic acid.
70697858	3.2318718 12.909855 -0.12415261 -5.4186172 -9.324168 -18.311834 -13.909525 -2.78965 5.5172386 15.72688 8.061497 -4.0268846 -6.67408 15.819354 6.801473 -1.5113754 18.731798 -3.7774873 -27.560804 11.358027 -7.867646 -24.598352 -17.145962 0.97848076 -12.901698 1.7846819 -0.9282019 21.754486 -0.026826054 -13.501184 3.0654569 -7.019685 -2.4612646 10.62119 20.892818 -1.1654125 -1.0927527 15.561819 -9.235973 -2.36657 -11.323507 10.725704 17.364336 -8.378399 -2.9785526 -12.514862 2.4804358 -0.59454465 -5.7047133 13.463314 16.090387 -9.197927 13.97163 -2.9327445 6.7101965 13.113509 -9.638073 10.710851 -6.971685 -0.70255256 14.640024 -13.09962 -3.3629644 26.431925 -7.063796 -2.4096014 6.5817857 9.918741 4.22246 -7.171929 -11.88872 7.7442684 -16.313 3.082759 7.734611 -4.262996 -7.2315106 21.391592 4.4989357 15.055389 -6.1452203 -0.20583698 3.6750484 11.571984 1.4945064 -14.834119 12.520592 -7.6761856 21.940605 -6.9170113 4.9060597 -1.9457126 -4.723593 2.4191904 -7.95718 7.988842 -0.37188053 7.619114 -8.544111 -6.0208354 4.7352448 -12.908089 -16.849182 -0.6758723 17.919617 8.165728 -1.0979973 -13.684344 -7.318824 9.832054 -8.156944 1.6188287 2.6588125 -3.5403724 23.877836 -10.437789 -0.67443526 1.4327881 10.56094 12.313701 3.1101618 3.7866738 -12.530716 -1.3032749 16.74381 -28.219584 19.327705 11.011836 -8.430342 15.699516 7.1562195 6.3345876 -21.165447 14.108945 28.048262 6.27785 5.5484595 0.4453308 15.297407 16.503317 -5.5837164 -2.0647748 -2.493198 5.2027574 12.214612 -13.955725 -10.406165 11.789495 -15.348031 -2.1988428 2.6471972 -3.192012 -21.218336 8.906651 3.496942 0.3828694 14.143815 8.665149 13.100355 -12.282858 -13.300128 0.12562837 -9.036802 -9.242273 -5.108524 -1.259435 31.90715 9.251191 -20.109915 -7.505951 3.335411 12.089652 7.808349 -0.3824125 -6.4485354 -6.5528164 7.536687 12.095861 -7.7339063 0.90178216 -5.916517 4.2397013 -18.947067 -1.0160648 8.002064 -0.8619796 -13.570439 6.1915417 4.2500196 2.5836465 15.216401 5.540044 0.4516996 -2.049769 6.4793463 -0.28368497 18.714956 1.3634231 5.088811 8.821372 2.6038628 -5.722877 5.9712667 21.2673 8.684191 3.27095 10.099734 -3.2477105 8.920723 12.337121 2.9387875 -1.2393916 -6.964449 -15.966366 1.7820208 4.7681823 -1.5790343 1.1832016 1.9638963 -2.4218862 4.3729253 -15.799034 -4.9425993 3.8587234 -8.963969 -11.350599 -6.0914063 4.0176973 4.256172 8.009375 5.775326 4.776611 9.470536 -0.63717854 -0.50840867 -0.95256335 5.076125 3.247531 -12.419513 -15.756564 -5.9494996 -2.3361475 -12.474967 3.268585 -1.5218692 -7.8115387 -4.3729067 0.6831962 -12.571963 -12.335235 8.732812 4.9816604 -4.876366 8.072177 3.2555592 10.964228 6.7721057 -8.181306 -0.20175774 4.8644753 -15.25892 0.073661506 -6.3241363 -0.6024382 -6.242557 -8.939852 1.509904 -3.9885519 7.030382 0.086775824 3.2398326 -8.550949 -7.27281 10.514106 20.24038 1.3303344 0.3108644 6.2130837 -4.7578726 -2.300646 -19.409283 -8.420554 -4.7340345 13.504801 5.876608 -13.121902 -17.552681 -2.615797 17.600708 8.920864 5.875828 -8.031949 32.200253 -1.8451015 -6.360741 -26.28414 6.245067 -6.709862 5.3926806 15.196773	Rediocide E is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a diterpenoid, an epoxide, an ortho ester and a terpene lactone.
5460660	3.1810408 2.701443 1.9572976 -7.5329633 1.9792176 -4.327289 -2.2921417 6.5568485 -5.9407315 3.398739 5.1443267 -8.58933 1.0607536 -4.4032993 -2.9332726 -5.179584 -2.6392775 5.644044 -7.7593226 -1.6369275 -6.235687 -3.8108838 -0.04099953 -14.091647 -1.6618426 8.995393 0.7299598 7.900039 -5.823908 -5.4079227 0.20051613 -6.0594325 -0.19565214 6.045246 5.9344544 5.514462 -5.6941447 15.205522 -2.419989 9.112286 -3.1006048 -10.277211 0.15221496 -1.5787237 -10.118965 -0.04275307 -3.2039132 2.896886 -0.85073763 6.0005794 7.4399695 3.7688818 6.212132 6.710567 4.7752156 -7.574248 2.4119933 -2.662504 0.8636066 -2.5038939 -1.8743713 -10.970391 0.3082317 12.264194 7.2367663 0.32057264 -1.4291102 -1.6908716 3.4255912 -2.6658678 -0.20411474 -2.6194456 -4.427006 5.627574 -2.7654746 -0.08356591 0.031578287 4.847143 0.5731018 0.71551573 -6.8099556 -3.094319 0.24418408 6.6954207 2.2204435 -0.076405875 2.9745824 3.808772 10.626483 -5.5416007 2.548858 8.351886 5.3814654 -1.3597046 0.5135628 -1.2623698 1.552852 -0.4029056 5.609207 8.237808 5.6375856 4.7420077 -4.933917 -0.5593401 -10.173684 6.083015 2.4600582 1.2718015 4.235291 9.258445 -4.5425797 7.2005167 -8.020672 -1.4378836 1.571592 -1.0882897 0.04357308 3.0433843 6.262137 9.689464 12.52302 3.6130276 -7.7626677 -1.1012211 3.0009546 -14.127274 6.1125402 10.061179 2.4710238 5.426756 11.960628 -8.383669 -3.6590576 3.693799 6.0910234 -2.2164834 5.929566 2.881319 13.79326 -1.5944371 -7.1285563 1.6959023 0.37538373 5.545542 11.1301775 -14.946561 -5.415589 11.111017 -7.4036965 1.8062904 3.331404 -0.03016742 -6.600869 2.2960703 -6.066458 3.8468251 6.4033346 10.283408 14.314956 0.21936497 -10.32487 2.6160116 -5.9906044 -8.041385 7.9375505 0.58465517 5.0074973 10.002496 -4.6600804 7.9772286 4.071578 8.446591 -1.7677549 1.1669551 -2.269703 -1.0419254 13.208656 4.822993 -12.378086 -14.061636 2.3385437 1.7037954 -4.484397 1.6875288 7.450775 4.4241743 -2.7709117 1.1134022 5.4503174 10.238553 2.9548311 13.269752 -3.9766314 -0.12719849 -2.3625581 1.5967139 0.42323658 7.7784805 5.6437144 1.1057838 -8.386782 -1.2752377 3.6605146 4.37119 1.1203413 -9.067215 1.3383857 0.88086814 -0.024314739 0.9102278 -5.165855 -1.2148261 5.754104 -9.905168 1.27606 -2.2637146 -8.712724 -2.5905294 8.425503 -3.4422202 -3.4805648 5.6818976 -5.83072 4.9202256 -18.988441 1.978922 -4.1577454 -0.18564935 -7.6956196 7.6001053 -1.0016137 1.771235 -6.6225243 -4.5548134 0.8128393 0.83188707 12.034952 0.29430062 -3.3993883 2.4639473 -0.39192906 -3.8393202 3.1549823 -2.5575316 3.519433 3.3046737 3.6525698 -1.9943267 -4.3861628 7.240544 6.5073385 -1.4998986 -1.992938 2.4312713 1.0932949 -2.7290373 6.2645087 -7.9171686 -7.397538 -5.600471 1.9240689 -6.10543 -0.1401858 -4.6414676 5.3967056 0.12926215 -0.0456028 -8.1002035 8.151635 -3.083754 -6.358345 -3.9176068 3.2069414 3.8446007 -0.32454515 10.59077 -3.6906366 -4.4657636 6.57495 -5.1355543 -5.934993 -1.8342975 -3.567297 -4.019451 8.812273 4.130775 2.212507 -0.54354656 6.2357984 5.6178327 10.046918 3.2986503 5.620372 0.37492913 3.353205 -7.7497044 6.279307 -0.6429684 5.441991 5.736034	Behenate is a straight-chain saturated fatty acid anion that is the conjugate base of behenic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 22:0, a 2-saturated fatty acid anion and an omega-methyl fatty acid anion. It is a conjugate base of a docosanoic acid.
27375	-1.3373765 2.6163836 -3.8890831 -3.0463445 1.0318766 -1.9243126 -3.0656054 2.1143897 -3.1055923 1.0655038 4.5942154 -3.7801056 0.90386033 2.6288793 2.9059384 -1.2209145 2.1594996 -1.6079719 -7.4453015 3.463499 -3.0335274 -3.2139325 0.11690462 -3.3236818 1.0575945 0.49263436 -0.0035016313 3.603195 0.47739926 -6.6565366 0.5934111 -0.4820134 0.9740465 5.6117954 1.384686 4.371322 -0.2027672 4.029778 0.67974496 -0.14354812 -1.7639489 1.3842542 1.8145835 -4.5002 -0.8436765 -0.59479403 4.145431 -3.9691563 -0.009368658 3.6696277 3.7630522 -1.5785551 4.2054768 2.1355872 1.4912758 0.8084359 -0.40214378 -1.7570326 -3.2029068 -0.50257915 -0.57713324 1.631503 1.5158697 2.9956868 -3.9418662 2.5967412 1.0326295 0.8796041 -1.2528834 0.71137553 0.6943624 2.428273 -3.1197066 -0.17868507 -2.2660546 -0.31375313 -1.6349485 0.94472414 5.889156 4.494385 -0.33978558 -1.5457858 -0.62242913 1.3727607 1.1870064 -0.74030566 0.7788023 0.3182466 3.607772 -0.9336053 -1.4520669 -0.8593745 -1.4823611 2.5762339 0.50799227 2.0089543 -0.2849606 0.5646675 -1.771853 0.10966012 -0.46678355 -4.118688 -2.980809 -0.67437613 1.2452947 0.70861113 -0.9677057 -3.8182893 -0.3142003 1.8990289 -4.5178795 -2.1738207 -3.6578858 -2.9609232 1.9938402 -2.0457802 2.7292707 3.913556 -2.3986208 3.3463306 1.9929479 -2.1042185 -1.2004553 -0.96498656 4.171896 -4.7845597 4.960552 2.8124027 -0.15773278 2.1640801 4.627282 -0.47595698 -7.180863 4.633911 3.1904793 1.6406531 -0.4311576 -2.2924466 3.1651433 2.877314 -1.2727686 -1.1993166 -1.6160779 -0.10954612 4.2940087 -5.385386 -0.98964953 2.3959002 -4.7260523 0.30555993 3.271386 -2.972455 -5.729056 2.0763097 0.4318926 -3.4029124 2.4943244 -1.1570851 0.037742242 -4.710294 -1.4741869 -1.0132457 -5.789231 -0.74021256 2.0847735 -3.184039 6.6022286 5.4738483 -2.9370527 -0.39170828 -0.3137517 0.250028 4.3016486 0.7173662 2.5523298 -4.152991 3.3231442 1.8462548 -4.6175103 -0.16821481 4.261543 0.6640007 -2.5373187 0.8708354 2.4531453 0.47115386 -5.1303277 3.4603014 -2.472256 0.26601493 5.1046267 -0.42037758 0.2031047 -0.9994179 -1.6643132 -2.8518703 1.2527143 -1.1730251 -0.20122696 0.21658868 1.667822 -5.3049397 1.3017204 0.3869057 -0.4803719 0.5041428 0.010194421 -0.02388759 1.8657403 1.5293351 -2.350291 5.2446566 3.0124807 1.045428 4.174318 1.018342 -2.264873 2.4160514 -1.504709 -0.3010069 1.4466546 -3.6415114 -5.1836967 -0.6363678 -2.6509988 0.5299295 4.101198 -2.7722323 -0.055036068 -1.567549 1.9943701 5.698908 -0.52287054 -1.975155 -1.3563329 2.282032 -1.8113654 -0.15518308 -0.63001996 0.5085077 1.0665089 -1.5100217 -0.62637436 0.62173486 -3.4496372 -1.4775424 3.0258512 0.9396956 -4.0390677 1.202004 1.66457 2.7083945 2.8871663 0.34303564 -3.1710448 -0.5834493 3.412695 -0.8936303 1.7264227 -3.8495798 0.5385718 0.14872015 -2.0829718 2.193661 -4.3881254 0.8304611 0.020843655 0.618018 1.038348 3.1920214 0.22456145 -2.200975 1.5024577 4.5034237 5.6758437 -6.574847 -0.012866832 4.1889687 0.60890365 -0.8464741 -7.2933583 -3.499519 -1.5358166 4.6920643 1.0487303 -0.42327034 3.3832269 -0.8923963 2.7788312 -0.4473405 1.8526936 -0.35256806 3.2891383 -3.3440316 0.71907467 -4.1078553 1.7467248 3.4065428 0.8203616 1.2400672	Chlorotoluron is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by two methyl groups while the other is substituted by a 3-chloro-4-methylphenyl group. A herbicide that is non-toxic to honeybees but moderately toxic to mammals, birds, earthworms and most aquatic organisms. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide. It is a member of monochlorobenzenes and a member of phenylureas.
91846993	-3.1926444 5.1033235 2.3879352 -0.32229418 0.44137082 -16.289112 2.1485207 -1.3002241 9.88425 3.5364385 -0.7416792 -3.9005105 -7.6723323 5.208752 3.793388 -0.62253624 4.6820884 -7.515938 -19.711952 8.530727 -4.8226166 -14.394115 -8.811589 -3.873568 -7.305877 2.2940207 2.1099508 4.793185 1.8582696 -6.1695156 1.9753579 -1.3440875 2.6278052 7.491467 13.812039 1.0037098 -3.8493583 7.952655 2.056127 0.6027794 -8.85249 3.8416605 -1.1621995 0.74875045 -2.9052591 -0.5789689 -0.4046839 4.722516 -0.6031658 17.264345 6.003644 -2.2463727 8.301609 0.43801278 13.376542 0.7836723 -3.1946099 8.525986 -2.31216 -1.0647982 4.2795844 -5.7657547 1.6401927 4.384514 -5.667696 0.7572584 4.111991 3.8753245 -0.8524302 -6.5960035 1.2241539 3.6101153 -10.058594 3.4945033 0.24953681 -5.1533237 -14.229129 8.64447 -0.32007477 2.304321 -9.279977 -6.311219 -4.507085 2.8981633 4.4385123 -2.563428 7.1317396 1.2189453 6.39663 -2.7546062 -2.0383582 -0.1955804 0.13113925 3.8572016 -1.8346432 -2.4101942 7.8050246 2.3086374 0.6562402 -3.4891863 7.862772 -1.3894817 -11.069736 -0.51482713 8.298147 2.9854314 -1.5746573 0.86781114 1.108892 4.4100375 -6.88207 4.408126 2.386368 -1.5344234 11.547895 -8.154286 -2.3857598 5.0004187 8.358341 5.9292574 6.923454 2.1030245 -8.25031 -3.6865072 5.1584845 -15.552869 13.852183 6.8090296 -10.824941 7.3819 -0.10492122 4.402459 -11.072291 13.280534 17.443874 3.0383668 3.8536692 -2.738457 13.516345 11.5027 -5.3463583 -0.26178247 2.2171597 3.2614625 17.206024 -5.957111 -6.58558 12.968527 -10.529783 1.0049567 6.8323874 2.907433 -8.416531 4.1505985 0.0746471 3.6114216 14.686716 6.961376 15.8612385 -4.8285365 -15.101836 1.6248583 -6.8972597 -0.9455558 4.4741745 -2.1451294 22.03551 7.2140193 -9.119222 -0.14732936 7.252784 9.918628 6.2475944 -0.6069333 -2.3243551 0.53188497 10.726174 10.781812 -2.8348784 -1.2234662 -8.533623 1.1548771 -8.766722 0.25285026 0.81010777 -3.1765523 1.4997795 -6.029623 2.1489472 -0.9345664 6.2989044 4.42677 2.8220115 4.6122484 1.6341002 5.284578 1.6386309 1.3620515 2.0881407 1.4005244 -0.18623644 -1.4629916 4.269933 10.664498 3.3620439 -0.5356469 -1.2540517 0.41984755 -0.018323576 5.581036 2.21415 -1.950079 -5.715163 -2.5744672 -4.1556187 7.33975 -1.7208223 0.4128777 3.6530128 -4.67383 -1.1846186 -0.2723002 -1.2903287 7.597522 -3.3180494 -7.525396 -7.8761396 2.2855368 3.3173823 3.3394766 0.2392049 1.6705965 1.5799954 1.3018982 -2.3861425 1.029743 8.088317 -0.5186734 -10.791531 -5.43114 -3.0379949 -1.1700249 -1.794781 -1.6950232 7.0767303 1.7544268 1.7637181 -5.7433004 -2.0539188 -2.757494 3.2275774 3.1493528 -4.943492 6.036552 4.928551 7.381191 0.6021123 -11.320677 -4.979576 3.5512433 -6.0474653 -3.8750148 0.9805696 -0.79319644 1.2164707 -2.211861 5.912799 4.036528 8.021202 -1.2755375 0.45195985 -0.16763759 1.4125359 0.97418046 11.266936 10.97483 -1.5864698 -5.0444713 5.952804 5.623889 -0.7239193 -2.1707506 2.5832822 0.7130352 7.325422 -7.0593657 -4.6851935 -3.6266222 9.692238 3.1591933 4.1152625 -5.9551754 14.503825 -2.0094938 2.4852278 -12.679553 -2.084238 -3.1550229 6.1974497 3.4602723	Beta-L-Fucp-(1->6)-beta-D-GlcpNAc is an amino disaccharide consisting of beta-L-fucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, a member of acetamides and a glycosylglucose derivative. It derives from a beta-L-fucose and a N-acetyl-beta-D-glucosamine.
91860035	-3.6417415 8.872155 5.427512 -0.71228397 0.7687912 -25.33184 2.8865871 -0.7860814 15.269951 5.729505 -0.7721553 -6.820405 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050888 -18.814167 -14.158139 -6.5003915 -10.976693 2.8165488 3.4184933 7.470147 2.0028825 -7.3593216 3.0551584 -2.343244 4.1032 11.104005 21.169403 0.1931395 -6.7915707 12.531483 3.3900175 0.2795785 -14.058363 4.7865167 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463828 26.483076 8.889223 -3.8604295 12.765242 1.8578576 18.888317 0.13692938 -4.987327 12.330558 -4.5839424 -3.1429791 5.678321 -9.356169 1.5735581 6.6827927 -7.7801876 -0.2158545 5.515553 5.3411765 -1.6555718 -9.70321 1.2744743 6.075592 -12.320816 5.2357106 0.20912445 -8.515176 -20.865133 13.982515 -1.1725869 2.4864695 -11.0483675 -9.360183 -7.04356 3.5319602 6.787879 -2.5859206 11.884125 3.455969 9.940063 -4.138721 -1.2194475 -0.50835365 -0.63993907 4.344227 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918539 -17.53771 -0.68950176 11.661287 5.1059155 -1.494349 2.9004598 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.9877646 18.299047 -12.398084 -5.5613604 6.624629 12.825767 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570823 10.235925 -0.11029601 5.890707 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.3642783 19.973495 17.067009 -10.59051 0.04394277 5.359038 5.687135 27.89018 -9.418882 -10.139457 20.238844 -16.107197 2.8948712 11.367556 5.1148357 -12.438609 5.0127115 0.21614589 7.2066507 23.361748 12.585994 24.862486 -5.5214972 -22.964384 1.2551531 -11.084052 -1.084372 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698382 -3.1319087 -4.1172023 0.97272015 16.554815 16.061743 -3.8279228 -2.1670518 -13.540986 2.7911217 -12.452091 0.31195483 1.3533101 -4.830395 4.324677 -10.554863 4.408814 -1.2951686 8.643358 6.6898656 2.9924603 8.533209 0.7398002 9.830165 2.3937423 1.5452788 2.6700692 2.8579867 1.4173589 -1.9017892 6.8841615 16.625664 6.6409173 -1.3276875 -2.8442118 0.7935835 -0.20725232 10.26616 2.808643 -2.8236966 -9.599146 -4.775314 -6.601723 10.438602 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474765 12.499078 -5.117874 -12.32497 -11.976736 3.8907154 5.687753 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.57032 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291197 -2.8568513 10.682805 3.3170166 1.9003752 -8.680936 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934115 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.2441087 9.2020035 6.911906 12.634853 -2.5598238 1.4023808 1.0362085 1.3544112 1.3557961 19.31789 18.253464 -1.7847242 -8.603496 9.173966 8.298862 0.62770593 -3.561143 2.8585975 0.028368995 12.695849 -11.488305 -7.4234767 -4.991063 15.461267 4.7435975 6.3200526 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911391 -4.5876775 10.7449255 5.0460625	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-Galp is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
126843510	1.810879 4.7338552 -1.1416284 -2.2963765 -3.1620533 -3.8011374 -3.7583253 0.173233 -3.137182 3.2439675 4.45346 -4.241036 -0.19094433 4.13885 -0.6770119 -0.8058638 3.0841234 0.56456137 -6.179278 3.2426636 -4.2431803 -4.369151 -3.5097406 -3.963933 -3.5263858 3.663403 1.5536758 8.532244 -0.18454064 -3.426351 -0.19584301 -3.8954604 -1.2137939 3.9680324 7.115592 2.4242957 -0.7707685 3.1811807 -2.4193034 3.0626216 -2.5949368 -2.6823704 1.7984991 -0.56106305 -3.3923066 -0.5500468 1.1299132 -0.89647 -1.4271165 2.9571242 4.7139125 0.2789464 3.2030609 2.257344 1.8814573 1.0152991 1.0594398 0.3149737 -1.3109046 -1.5426304 0.09360263 -4.0337267 -1.1544406 5.1237803 -0.0164449 -1.0915778 3.3533845 2.7171032 2.1095312 -4.7590466 0.6810864 2.312892 -2.663375 -1.9521976 0.64175165 -1.3762977 -3.4239342 5.200865 1.8067354 2.83201 -2.0798385 -3.1032166 0.71619844 3.7931232 1.8036796 -2.3731189 -0.46679217 -0.4065841 5.380521 -5.0992875 0.46057653 0.6515723 1.0640352 -0.6814941 -3.017315 2.9960594 -1.7132739 0.96278167 -1.4103212 -1.6570562 1.8197645 -3.3596864 -4.4984803 -2.0951982 1.3063842 0.95071006 -2.8662858 -1.7052381 -0.7945685 4.4833727 -3.695182 -2.83578 -4.2881713 -1.1599354 2.4909887 -0.6951489 -1.3216851 1.2311928 3.3019998 4.047038 4.8005524 0.46828946 -2.019128 -0.8879644 3.6635535 -7.9651017 6.3619895 5.516256 -2.8587756 3.6830103 4.9709883 -1.6736305 -4.1787996 0.9620684 4.815524 0.37295026 3.797102 1.4335065 6.7361927 3.1231828 -0.606097 -1.1490431 0.026736736 4.661117 3.3661375 -4.219832 -1.1975454 4.413943 -2.162383 -0.6274614 -0.37691155 -0.5356785 -7.126133 -0.60903263 -0.37630805 -1.2156918 3.2842965 2.3018584 5.2703524 -3.451267 -6.2961974 3.442875 -1.8209093 -4.31279 0.37581456 -2.8010015 4.1539497 2.9595206 -2.8560772 0.84036976 -2.0042722 4.0151224 0.79365647 0.47630775 -1.174134 -0.9258588 2.3802793 3.9884212 -1.3873751 -0.98021543 1.2678387 1.4968222 -5.0170984 0.7711269 3.5584068 -1.1613275 -1.5228372 0.7854247 2.1253695 3.4332492 3.2542293 4.7520266 2.3149521 -1.5828986 -0.93871856 2.8752675 3.9945323 1.7496538 1.2897766 0.21621352 -0.18448429 -0.19771634 2.4731 3.3397987 2.4802923 0.3386255 1.5331547 -1.3613355 0.74591225 0.57729197 1.6107823 -0.70227814 1.628838 -3.3454201 2.250349 -0.2851425 -0.6503067 -4.1579356 -0.46601003 -0.67970335 1.304758 -0.13454723 -2.6575046 2.7083569 -4.889332 -1.0239823 -1.9849106 -0.14713642 -4.186612 0.15433268 2.0259812 -0.47095045 -0.21237221 -1.4744444 2.1461306 -0.8657205 4.351276 -1.7392489 -2.5701017 -3.0673642 -1.8504698 -1.685908 -2.0892344 -0.56348556 1.4886389 -0.48055035 -1.3442285 1.6751286 -2.0212781 0.46528643 6.3800626 1.9726479 -2.0467706 2.5997703 0.81782025 -0.26814687 5.902692 -1.8097596 -2.418373 -1.3400902 0.6691399 -2.7746294 -2.0319495 -0.29378974 -2.0240388 1.0431061 2.5787416 -1.5708662 4.235433 -1.4624326 -2.0091603 -0.5529645 0.10545318 2.17993 3.3114636 2.5195997 1.0923276 -0.85628605 -0.7511967 -3.7365 -5.5335994 0.62521094 -1.167779 1.3274422 3.7860432 -1.031747 -2.5995646 -1.2465639 4.7935376 1.6029599 2.1682997 -0.9925052 5.99951 -2.3069844 -0.52685225 -4.800282 1.1449468 -1.1808914 1.2573899 2.8227386	11-hydroxyjasmonate is a hydroxy monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion.
16046101	-2.8987863 9.520585 -5.250912 -5.21912 6.1645947 -16.285471 -14.823929 8.588155 -8.739519 7.2682962 14.922847 -12.310788 -1.1465192 15.142607 11.769573 -9.429803 0.88445616 1.587139 -18.328129 6.8830447 -13.751178 -3.4102426 -0.21317248 -9.4948635 2.1668382 -1.9672195 -2.1852794 9.895182 -6.6257668 -9.132379 -6.0473895 -3.2808719 4.198017 7.1896787 -2.103658 9.365433 3.0680506 6.489085 1.0270003 -2.1269062 -4.636698 2.6689935 5.262637 -3.2892594 -5.848588 -1.3588425 18.846426 -8.719901 -6.0624394 6.0736227 12.597809 2.542397 9.450103 8.189065 -6.0157084 0.45691103 -9.964283 -7.1629276 -12.140371 -1.7980195 3.9401793 2.607376 -1.9565783 -2.9771132 -6.797993 5.799862 -1.2379467 2.6839812 -3.9598777 4.495924 3.0754025 -1.0076401 -2.9049926 0.6193274 -6.093081 -3.0270653 -9.157592 12.764548 15.481996 15.416952 7.9336104 -9.034127 0.52254236 1.7198405 -6.091051 -1.342622 -2.3892314 -0.72748435 12.180227 -1.251371 -1.6871449 -14.607157 -5.5093055 1.6770376 1.9944466 4.623437 6.059236 -3.464538 -14.444896 4.434573 -11.281183 -5.5243907 -11.592067 -0.0638504 5.4215994 -0.13928394 -0.17578228 -10.149447 6.4838896 3.7904258 -14.6996765 -4.818303 -6.12841 -8.573558 12.745932 -3.0333967 9.377885 2.420436 -1.0255493 17.371532 8.676115 -6.008013 -12.422339 -7.135317 17.80285 -9.819828 11.79036 6.773427 1.8881067 3.9622493 9.3417635 -1.0104055 -11.147993 3.3780081 10.390175 5.8157916 -1.1399107 -16.033049 -0.33741245 9.772152 -6.5476737 -1.5810701 2.2947993 5.6543922 20.501623 -5.05794 -6.422765 5.223392 -9.445298 -0.55999446 21.154135 -14.173975 -18.063486 -0.81264305 -4.727941 -1.8973252 5.1230736 -3.2184424 -0.13747868 -11.391909 3.201832 -1.829994 -12.1154175 -1.4370095 11.768528 -6.9182787 16.913923 5.4821467 -7.628925 -7.6572185 3.1420364 -4.4812264 13.814152 -2.773132 8.703188 -4.0561047 10.294637 0.064804524 -9.317008 0.4877964 14.095922 4.617463 -8.418242 -4.4284325 6.083347 3.288493 -13.961055 7.7363286 -2.7481117 -1.6204014 18.385555 -2.1471653 -0.4021489 -1.7427346 -11.713101 -8.441975 6.875986 -0.53324 -3.617592 -4.582962 1.9585541 -24.783138 6.365481 8.465829 2.192669 6.4546375 1.4544584 -4.5315795 16.8175 8.958653 -7.834909 17.400099 2.327298 8.707283 10.888491 2.6891599 -2.591113 4.5852866 -6.0962257 -6.616422 3.3173292 -20.076258 -15.134224 -6.912983 -10.247443 -2.9226174 15.645223 -5.220973 8.627011 -6.2657995 3.2756119 21.321077 4.880387 -2.3699317 -5.083321 -0.43230617 -3.1519136 0.66128683 2.4563503 -2.3961422 3.2328982 -13.361377 -8.679265 0.84324914 -4.358773 -1.9092592 12.561231 -1.7599171 -9.656496 4.4349627 1.515982 14.542467 13.332425 -2.1131094 -12.749966 -0.9553889 5.621245 -5.1082053 2.1835604 -15.375966 0.58890355 -6.4155827 -7.7144976 11.476873 -11.85048 -3.2719982 -6.540416 5.961125 0.5941054 12.876046 7.0619726 -3.4419901 5.1769266 20.919352 22.09286 -9.934953 9.623506 10.412456 3.9158072 -2.8952663 -13.327495 -16.281181 -8.502124 16.24128 12.0996065 -7.2802367 13.061421 -4.0560093 9.993585 -1.8234433 8.867762 1.7152098 12.99523 -5.9878144 3.8855526 -5.8089037 0.56809074 4.980241 4.5482416 5.3273563	Azocarmine G is an organic sodium salt having 7-phenyl-5-(4-sulfonatoanilino)benzo[a]phenazin-7-ium-3-sulfonate as the couterion. It has a role as a histological dye. It contains an azocarmine G(1-).
136262913	1.2012956 36.9379 -3.3905766 12.72129 8.64054 -42.220097 -2.8273804 21.705778 25.995901 11.301339 15.99714 -32.38091 -7.8572874 36.751038 3.9437096 -13.310141 1.88824 0.5303089 -61.107098 25.148956 -32.011734 -25.43013 -36.714775 -12.282271 -28.641087 7.6720176 -9.611568 11.660827 -1.0742533 -23.349289 1.1778936 -3.5806594 14.8074465 28.802261 41.29115 7.937379 -0.63944167 16.780329 3.2505846 -13.721589 -6.378628 8.296524 -20.44425 -16.44227 -21.894514 1.4815246 7.4990683 11.128295 1.0113769 9.274252 32.19873 -15.574639 16.234003 22.843937 26.267973 -16.486616 -1.7888117 -12.404952 -24.204905 -12.042321 8.117101 -1.1416519 10.895122 14.261 -14.086716 0.8638485 9.632037 23.46564 2.329665 -5.7554607 6.3265157 9.774706 -41.24061 -5.816166 -0.40955675 -4.0536914 -34.248524 28.36474 20.225588 16.917213 -3.2124336 -29.325562 2.6716557 19.50177 -5.5537486 2.5949368 33.79508 17.057938 17.000957 -19.527822 -8.021958 -5.0192013 9.91526 0.30206284 -23.406185 10.756541 26.741829 -8.357924 7.7460527 -2.7148447 10.990508 2.320393 -36.96568 1.624879 21.214977 -7.4837227 23.8315 0.7663156 5.467399 31.066376 -22.749804 -7.7993574 -15.498052 -11.710792 42.870262 -1.6102309 3.14564 -10.626414 32.51293 22.915503 36.44702 -9.618405 -60.528175 -9.801696 30.587526 -35.279057 58.29096 15.2661295 -1.6844006 42.36271 18.765274 -2.4848464 -39.904964 29.836563 65.00248 4.114666 29.24749 -0.5003577 39.454487 38.911354 2.8212473 -17.504839 10.425362 28.732399 50.010952 -5.3732624 -10.519442 49.50442 -35.472786 2.4112883 27.578516 9.337072 -73.18108 -4.7707405 -7.7811747 2.0415132 53.48983 25.227154 28.151293 -26.854155 -11.879304 0.5422577 -53.607143 -8.848007 20.961943 -27.49541 57.14508 24.135756 -22.668564 -10.142377 8.327258 5.08449 28.031462 -25.761406 6.434145 -9.105148 34.527657 13.164778 24.543343 18.515116 -14.025095 0.2834029 -4.4761496 -19.08464 26.432217 -25.712938 -3.1084964 -1.6456108 16.58911 -20.988935 36.07776 20.550552 -0.17505142 -1.6883547 -21.292461 17.238981 6.977111 -13.726326 -11.265653 -3.3314476 -4.2341456 -27.332624 24.256605 35.40514 17.644478 14.006325 5.528784 -25.022108 18.708391 18.026485 9.156955 20.456457 4.6768064 20.396093 10.556229 22.457909 11.0076065 16.394402 6.7273393 -9.308221 -5.255493 -54.85665 -12.767645 4.339573 -33.538727 -32.825493 -8.121434 -26.453281 11.170355 -14.817204 -7.600082 22.189663 1.4288526 -2.6545331 -0.6443395 -0.9093455 34.622498 -7.8383074 2.2927673 -8.882218 13.643431 -26.013147 -13.381393 -9.986169 13.549003 -9.967297 12.613811 -13.096376 2.861597 -2.0789247 26.436193 14.297811 6.4631405 17.358414 6.2552977 28.212776 2.1132798 -45.10002 -13.023756 -6.6737967 -9.094812 -14.62666 -15.853381 6.0702314 -4.39697 -6.441388 9.619893 7.225732 12.822756 2.5346856 4.2430835 18.93447 17.131771 -8.871885 33.75579 11.63276 20.641272 -16.181477 5.996414 0.302964 7.1600943 -24.678335 -15.859034 3.337221 25.789371 -27.34147 -10.483734 -10.655374 15.064285 -11.7819805 7.8564386 -12.41195 36.478626 -17.713602 7.5867076 -22.375399 -10.0734005 4.0974402 1.8776886 11.980874	Bis(molybdopterin guanine dinucleotide)molybdenum(4-) is an organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of bis(molybdopterin guanine dinucleotide)molybdenum. It is a conjugate base of a bis(molybdopterin guanine dinucleotide)molybdenum.
45266598	7.996173 19.257029 6.4476852 -7.0657425 6.495552 -22.711296 -4.388847 15.42987 5.24968 13.004699 16.660107 -12.881129 -1.8326976 7.353553 5.384877 -11.061226 5.266687 -1.4654536 -29.743555 11.337277 -21.063898 -17.913395 -17.933527 -14.999013 -16.16737 6.890762 4.0264406 15.837132 -8.02546 -15.400597 -1.4962926 -2.7601056 2.1806862 15.317505 17.91002 7.5955844 4.226424 17.92991 0.14306396 5.3142104 -13.800741 -0.12751809 -3.288423 -8.309462 -16.740278 1.4778271 8.553143 -0.55587274 -3.7426052 6.884764 21.85778 -1.4400729 13.300078 10.417093 17.988722 -4.9392385 3.5362697 -2.711634 -9.622935 -11.512144 5.992784 -11.44879 9.143001 12.35716 -2.876485 -0.65978825 7.875616 1.0202718 5.236213 2.0789168 0.4703353 7.4680767 -19.34776 6.354846 -2.0660768 1.9536586 -18.103971 6.6323013 5.7766023 5.4301224 -7.7905765 -11.091235 -1.7566653 7.0808935 2.430487 -2.3162978 12.438464 8.672437 14.893595 -7.979333 -4.165236 -0.37969488 5.590308 3.1406636 -7.781369 1.1028608 15.317428 -1.539669 5.8250947 2.9309218 9.21574 8.20231 -10.1039295 -1.2247744 -3.0570617 -3.1798959 1.0464797 -2.7114851 7.3270097 21.078592 -18.058435 -5.2559543 -11.4851465 -2.392458 14.990567 0.7544977 -2.3558693 -0.27228242 13.660004 11.815558 18.79996 -3.3853786 -24.164957 -0.88730615 11.220365 -22.222204 27.660807 15.069707 -1.2334704 20.252848 12.525025 0.1553453 -17.17174 18.121382 23.746271 2.4520104 7.8832545 -0.34457886 25.809452 15.282542 -0.285698 -6.266281 3.542031 16.201817 26.050861 -21.514359 -3.9699485 25.383945 -21.1876 3.1695194 14.2646 1.8622324 -22.385412 1.2268829 -5.115431 4.1872225 17.552187 19.75935 21.67596 -10.53008 -13.5293455 2.6604824 -20.047117 -10.741677 9.191972 -12.452175 26.162846 11.219035 -18.60977 -0.88760835 7.351583 12.40058 10.694704 -6.8146825 1.4071106 -6.8269463 22.837978 10.008632 1.4487174 -6.0333996 1.9122854 -0.45716307 -6.901769 -2.8339722 11.454332 0.11663194 -3.01849 -2.629851 3.1433408 -0.46833566 13.985862 12.813178 2.2133634 -2.7236602 -7.7407365 3.881147 2.6308062 -3.3242314 -3.3331323 -1.8382732 -9.047293 -11.014834 10.809189 17.687037 2.1725397 4.542786 2.787068 -2.4941385 13.060484 13.6398535 2.0001228 2.6811738 -0.07197222 3.6197553 -0.5963124 10.781065 -4.3500595 6.7583075 12.702147 0.15481742 -2.3989108 -8.160702 -9.077851 7.250249 -15.963506 -10.579933 -3.4529736 -0.25061604 0.8072194 -2.7847848 -1.5439985 12.7387 -5.5645666 -7.069977 2.1001198 2.1533983 18.240667 -4.9644628 -1.4633919 -4.349031 7.856774 0.29851028 -1.1430986 -6.8921585 12.740027 -1.6927112 3.703975 -5.6385307 -3.2699974 -1.2894827 13.703166 7.580836 5.7904615 -0.441813 -2.3158498 8.109184 4.961145 -18.254461 -4.6686306 -4.7107053 -0.27089223 -7.9010477 -2.9328756 -3.6223373 7.228373 -3.631443 5.101126 3.724889 10.041476 -6.1562076 0.20526397 6.240555 14.922546 -0.35279912 21.989859 4.268532 -0.2968356 -12.838753 0.48950356 3.7763863 2.539489 -6.9987464 -8.879475 0.6341621 13.72258 -8.39225 -0.21435983 -8.233802 7.6675277 -4.943834 17.350515 1.0393293 14.914391 -6.5971227 4.2658715 -17.000265 -3.6828465 9.273662 5.872488 7.7985706	Butyryl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of butyryl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is an acyl-CoA(4-) and a short chain fatty acyl-CoA(4-). It is a conjugate base of a butyryl-CoA.
45266562	4.299146 15.459163 4.6524305 -5.7608814 5.9454517 -20.313936 -3.0740824 12.851044 6.677729 10.389319 12.451415 -11.176554 -1.9743738 6.8518424 5.2094865 -8.124732 5.2252984 -1.5938818 -27.050436 10.4612055 -17.656658 -14.496516 -16.120844 -12.291145 -14.319655 5.46443 3.2057135 12.008204 -5.1882663 -12.639858 0.32606786 -0.28580412 3.006428 12.814302 15.620097 5.849649 3.9916167 14.502548 0.6461839 3.413598 -11.801767 0.24051088 -4.8475266 -6.479269 -13.256344 1.0034525 6.304694 1.1428678 -2.9945602 7.21157 16.162102 -0.6590158 9.657268 7.660427 14.9960375 -2.9109638 1.9843632 -0.87595475 -7.0046725 -9.868085 4.8679857 -7.3298273 9.408553 7.726485 -4.3124795 -1.3283145 6.628384 1.4031304 3.9671109 1.844331 0.12085441 6.7267203 -16.82054 5.7578225 -1.6751019 1.4556046 -15.029197 5.6340265 5.2120714 5.1574845 -6.51266 -9.107131 -1.9843013 6.8456364 2.3459773 -1.5322969 11.588737 7.779223 11.577838 -7.0414276 -3.6260495 -1.8499486 3.670861 3.0339494 -5.7907176 0.5764271 11.635908 -0.73774517 3.8115041 2.478862 8.13575 6.725778 -8.988361 -0.08031567 1.0123367 -2.9595428 1.4165659 -0.314197 5.3726864 17.905754 -14.127434 -3.7160666 -8.538438 -3.276153 13.872161 -1.1202238 -1.7871675 0.561964 11.093106 10.204115 15.815075 -3.5634167 -20.884567 -0.78540486 9.004843 -19.066452 23.444035 12.075543 -1.6140985 17.66939 9.039228 0.6751969 -14.876555 15.091508 22.135225 1.1845835 5.2685843 -0.90624505 22.821102 12.840134 -2.079948 -6.107042 6.109346 13.432434 22.272907 -17.568005 -4.563513 21.807528 -20.178844 2.5824547 12.518359 1.1928405 -18.869991 3.150727 -4.6787653 3.5725837 16.937164 16.054607 18.240026 -8.695228 -9.406083 -0.0067412555 -17.86692 -8.127501 7.652198 -10.841627 24.609333 8.799756 -12.749841 -2.0585463 5.480853 7.752136 9.822628 -7.2122097 1.2373397 -5.5380125 18.73087 8.147772 0.11779502 -3.561411 1.2924411 -1.9110289 -4.2866397 -1.8359966 11.184345 -0.79272014 -0.879341 -2.795461 2.2015436 -2.2057412 14.162331 8.823761 0.92526793 -2.2829015 -5.6756496 4.953598 1.6888494 -4.0761666 -1.8318013 -1.5304176 -5.226735 -7.908187 10.124126 14.966293 1.3191444 2.5813675 1.8137326 -3.2297735 9.787463 11.379681 3.6695158 3.5945659 -1.2040331 5.516777 -0.58443105 11.259582 -3.0703025 7.513971 9.415924 -0.9604781 -0.31016007 -8.848348 -6.983972 5.7497396 -12.686789 -10.597713 -4.634902 0.13389894 2.3278332 -2.6626694 -2.5898204 9.820823 -5.18182 -4.926116 1.3934047 1.977566 13.862612 -2.814633 -1.7551452 -3.8817067 6.3689165 -1.8533483 -2.3133311 -5.593214 10.530677 -0.20068343 2.2906556 -6.082412 -3.067962 -0.36135793 11.603777 8.66602 6.2226777 1.7288162 -2.8062272 8.221379 2.6105118 -17.81804 -3.3236127 -2.3570561 -2.9505012 -6.8929195 -1.4978298 -1.2332054 5.02605 -3.9659755 5.770884 5.850203 7.9455595 -4.97274 0.31059968 6.1167765 11.240998 -1.3475983 19.8081 3.4988756 0.069317654 -9.271753 -0.4661262 4.236801 2.2218604 -6.009195 -7.692044 -0.4570521 12.229393 -9.298855 -1.9337829 -6.4615192 7.3345237 -5.0595675 14.382842 -1.8650715 13.906677 -5.668601 1.731138 -15.1797285 -3.8483815 7.7108765 5.892508 6.226259	3'-dephospho-CoA(2-) is dianion of 3'-dephospho-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3'-dephospho-CoA.
21582601	1.0866129 8.235775 -3.38302 -3.6656134 -8.4560795 -8.899728 -3.3239145 -0.096823506 3.9396684 6.0533776 5.889653 -6.2547574 -1.9375746 11.237911 0.9687765 0.43865532 9.460118 -3.9541383 -16.352356 6.424874 -5.131125 -12.225252 -8.10799 -1.2543731 -8.935665 -2.6739674 2.0013723 13.114765 0.8851454 -6.53484 3.5992775 -4.7656355 -3.7165337 8.448905 14.579778 -0.5568898 -2.5378788 5.605045 -3.4925158 -0.07185614 -4.3001976 5.834743 4.8484497 -4.931627 -3.7139645 -8.49497 1.4949505 0.32919085 0.7444953 9.230084 10.967345 -4.221272 4.898193 0.95966864 6.595765 4.338407 -2.8026972 3.8924596 -2.8015442 0.16273767 2.5466 -5.3662357 -3.1426246 14.901656 -6.5896063 1.7997162 7.868447 8.039677 2.372702 -1.8960166 -3.7487395 4.5158644 -10.239573 0.04022506 1.6274087 -3.396522 -11.277856 11.052527 4.057636 9.978904 -7.912649 0.15033774 0.51691 8.684354 2.0061357 -7.4963665 3.1584325 -4.1806607 13.296505 -5.702756 -1.7455963 0.90863794 -3.6190343 4.1091857 -6.5905476 4.0658712 4.648292 3.3270173 -2.1398206 -4.293658 4.617989 -8.612182 -9.069251 0.39720106 5.9791493 2.116505 -4.9701433 -6.4871917 -4.7879415 5.323613 -5.3000317 -1.4531909 0.34325683 -2.1824498 7.26651 -5.2435184 -0.20909858 1.7570462 7.4258404 5.299918 0.98981917 2.4893486 -4.5003133 -2.7005 5.4384756 -11.47892 14.299021 4.300735 -4.1507254 5.9424424 5.9481397 2.1364512 -14.135973 7.1604137 13.059773 2.4089906 2.959786 2.4682822 9.61053 10.185692 -3.4822469 -2.4845 -5.4365587 3.3008943 7.950618 -6.9217377 -5.630962 6.8123016 -8.110822 -2.3822055 -0.6284964 0.14549357 -14.957783 5.6924458 4.1543236 -4.038586 8.637093 5.4323034 5.869476 -7.8201947 -9.049039 3.402837 -3.4948733 -4.5967746 -5.5018835 -2.2045906 16.57656 8.733105 -11.767018 -4.400912 -0.32678205 9.774435 2.2903845 3.688281 -5.1467104 -5.12823 4.6666026 10.929927 -1.7919393 0.06536108 -2.2069113 1.6764283 -9.27465 0.5997762 1.1495225 -3.9213586 -6.9786754 2.7829912 4.717923 1.7339239 6.4562445 7.9946914 3.4014583 -2.9289699 2.856015 -1.3830671 8.703227 -0.31849602 1.8167232 6.307711 0.34028655 -2.954114 3.8851924 11.548873 2.0297842 1.3072964 4.7806053 -1.9076282 6.394627 5.7148414 4.1803217 -3.5612407 -3.0671134 -5.6142592 -0.89656365 5.9089956 1.0501304 -0.6270171 2.6548617 1.1042188 -0.2013448 -4.829834 -3.1665838 3.930399 -7.8764553 -4.579962 -5.04506 1.6604596 -0.64855653 5.060927 6.049529 3.8121223 2.3650532 -1.9150807 1.3782111 2.020941 3.707612 -1.9406775 -4.7017536 -8.247333 -5.2881117 -0.6202928 -3.5876653 -0.659661 1.0310246 -3.0159786 -1.4136671 -0.16052845 -4.3747644 -8.301582 6.3339 3.2576745 -4.9069204 3.9411628 1.6054189 5.2797804 3.3113267 -5.35898 0.8257489 5.225376 -5.7052226 -1.3050667 -3.758914 -3.0181353 -4.9934597 0.112874016 2.6353729 -0.029415172 5.2068963 -0.7186458 1.0024682 -5.791093 -1.2898939 6.911286 7.200019 -1.6568222 2.1344676 0.9285717 0.7709944 -4.4552417 -14.194693 -3.1194997 -3.336608 7.786561 3.0509617 -6.2892127 -8.101273 -3.2733595 8.130761 3.1941829 3.6647909 -3.9184816 14.348314 -1.8282993 -4.266007 -15.226344 1.8285234 -4.276114 0.53069055 7.7345686	Cardivin D is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a germacranolide.
9251	2.6412184 1.7255265 -1.3062266 -0.26713857 -0.5111056 1.1010661 -1.1341774 -0.5367342 -2.1389437 0.9016711 0.48829907 -0.15490869 -0.053990573 0.9155426 -1.1173153 0.3054051 1.0983292 1.2269046 1.291252 1.2619907 -0.36566156 0.53267336 -1.4010266 -0.1538203 -1.2378621 0.86261857 -0.48673162 0.5220335 0.26281783 -0.09222838 0.6524367 1.3690063 0.090611935 1.6999063 1.5008367 -0.8891078 -0.7091731 -0.47954428 -0.8445545 -0.39034948 -1.1793396 0.49874103 2.257998 1.6533259 -0.42504346 0.71927834 1.0512162 -1.3844248 -1.1361845 -1.6320908 0.26380306 -0.03022234 0.06756656 -0.12944725 -1.0782688 1.6876328 0.9221842 1.0024631 -0.7563822 -0.5691626 1.560859 -0.8362013 -0.1833172 2.3460402 -0.60875297 -0.08890852 -0.564317 0.77528393 -0.26102936 -1.4955624 -0.50589573 1.6511779 -0.70035434 -2.3460877 0.64100534 -1.4075626 -0.65636086 1.6398562 1.6743996 0.4500597 -0.2559024 -1.3844705 -0.24896684 2.3149421 0.8689792 -0.41754812 0.3903898 -0.5592703 3.3561523 -1.412648 -0.41096783 -0.97029847 -1.5804977 1.1685221 -1.792217 2.148059 -0.8502806 -0.9566858 -0.64300656 0.44328374 0.99694663 -3.0458963 -1.2413502 -0.6207118 1.3328321 0.43645695 -1.7344891 -1.1051338 -1.059534 1.9926828 -0.731903 0.047767892 0.081121124 -0.09259415 0.94354254 -1.1302958 0.2518863 -0.27375144 0.01681073 1.2382693 0.5166247 -0.8857875 -0.7403711 0.07944018 2.0010676 -2.2028005 2.4836812 0.5199784 0.54915076 1.9878068 0.2539084 0.1455007 -2.3282628 1.1557628 2.1271396 -0.60597444 1.6090931 -0.032597482 0.13708608 0.4962185 -0.31729698 0.48264796 1.2480983 0.94256806 0.20509171 0.20568538 -1.5714717 2.7127967 -0.5457064 0.9034298 -0.81110483 0.19818588 0.9091934 -0.17896822 -0.23245378 -1.4637593 0.35620672 0.22066723 1.0389578 -1.8181758 -0.1832386 -0.52116925 -3.0811625 0.21120557 -1.8635864 -1.1872373 1.4307911 0.5733204 0.9035981 -0.5708123 -1.2051191 -0.48044086 1.1203793 -0.1120862 0.013214469 -0.0045863166 -0.734275 1.2639358 -0.82655036 0.846552 0.3681299 0.66979706 -0.7668189 0.12614302 1.4409618 -0.18189299 1.1429487 -0.18613148 -0.34708285 0.13496228 2.7179792 0.7800413 1.86988 -1.1398865 -0.9065676 0.016270332 0.41135043 0.1659205 -0.09197406 0.33227098 1.8015393 0.027620628 1.0127916 0.7493348 1.0318102 0.9795517 0.327547 0.017503083 -0.802552 1.1613528 1.0597781 -0.23503068 0.3729965 0.63323504 1.9317613 0.84338576 -0.047430232 -2.3885481 -1.1697682 0.47793514 2.3441465 -0.83736426 -0.048829395 -1.5910738 -0.25623867 -1.4910759 -0.5071627 -0.6858264 -1.2490832 0.25131312 -0.9398687 -0.8941506 0.7422326 0.08148107 0.7235888 1.5869926 -0.7253776 0.6405859 0.33146226 -0.66127944 0.08954504 -2.1611824 -1.5465859 0.54533166 -1.84924 0.087359816 0.9317417 1.2038668 -0.28468895 0.61826646 1.3873444 0.81727386 0.44426072 0.42881685 -0.22208573 1.3772408 1.9223006 -0.89703953 0.19299349 -2.1603165 -1.833891 0.38987464 -1.6721243 0.7914256 -1.1481686 -1.6903546 -0.20615037 -0.08777352 1.9227278 1.2437296 -0.8678726 1.2279263 0.34377825 0.84187126 0.7711116 -1.342385 -0.7322855 -0.5657296 -2.1338022 -1.3668716 -0.9113376 -1.0059133 -0.8611431 0.13718396 -0.34139934 -1.3278021 -0.22473986 -0.20505324 -0.14527227 0.06987563 1.0730704 -1.4833593 1.1963279 0.8334802 -0.14132433 -2.111897 -0.095473476 -0.15288207 -0.009932637 0.45048538	Thietane is an organosulfur heterocyclic compound containing a saturated four membered ring with 3 carbon atom and 1 sulfur atom. It has a role as a metabolite.
124202348	2.9414153 10.994808 1.2579834 -12.941652 -2.1880841 -14.34604 -4.1570663 8.323286 -11.812764 7.4869146 12.215261 -13.884546 6.0629525 -3.2085228 -0.66136837 -9.698868 3.0878232 3.6844757 -18.482044 8.453766 -9.528915 -11.625619 -5.214016 -18.07061 -6.742878 9.513287 9.248517 13.55048 -10.064521 -14.930219 -3.028555 -8.478402 -0.54895043 13.49738 12.661179 12.985862 -2.7837598 14.460892 0.7224417 15.745943 -3.6278594 -6.963462 -0.27569574 -0.23540659 -17.93876 4.516433 -0.6787236 3.4533799 -7.542504 8.097177 12.824994 7.1956396 6.2091613 11.189177 6.8676157 -4.4664216 3.12672 1.5791472 1.6346527 -7.377248 -0.9185004 -13.627112 6.2409086 16.07442 -3.7594647 5.0591445 6.229866 2.4559968 3.6393535 -4.779071 7.5143576 6.665066 -11.472896 2.4059129 -6.348674 0.75716287 -9.188392 5.0156903 2.4743962 7.8695264 -12.303168 -5.95475 -0.25392848 14.050085 6.6636124 -6.2703238 -3.0143926 5.6295114 13.504896 -5.1157 1.1374934 4.9057937 6.31426 5.870148 -1.7811086 2.133296 0.6832578 -3.0831475 -4.319276 4.333015 7.7011466 4.2223763 -9.460388 -7.257087 -7.1331925 1.2003608 -5.731206 2.0820436 1.6401944 11.656887 -8.941033 -3.0943956 -16.677433 -3.4322906 -1.8054584 -1.7600666 -3.8219802 10.534454 6.49559 15.210578 12.394258 0.7853481 -4.189475 -1.0752245 8.681986 -18.921604 17.000048 18.689682 -5.637719 8.136601 17.420858 -3.1667519 -8.88295 8.382748 12.823373 -6.960401 -0.9789105 0.4767791 25.655176 2.4217658 -2.9006953 -0.2480669 5.412096 12.961832 17.472658 -23.73324 -6.6691074 13.127612 -10.514331 0.61871314 1.679831 -2.7149925 -13.599721 5.0233307 -1.0508207 0.8080665 8.196003 13.120177 19.021057 -5.5688004 -20.34569 6.7791452 -4.018506 -10.773803 8.232337 -7.4344316 14.934801 12.387705 -8.62775 5.83278 -2.8304288 12.114741 2.6247382 2.9812615 -2.9146354 -0.23359759 24.751678 11.803804 -14.645982 -17.086174 8.510266 -2.1612155 -13.089583 4.432632 12.51361 8.497411 -8.868377 -1.3678864 6.758154 11.279971 11.404199 17.121372 2.9449253 -8.442013 -1.1923338 6.4154325 9.211192 7.1244364 7.560188 -2.4120438 -7.8544555 -1.1825674 4.5766 5.229814 0.996131 -7.568033 5.2038574 -1.155654 8.3901 2.0520175 0.902026 3.8574357 7.377288 -8.630954 8.640142 -0.20988321 -10.453979 -7.0258255 11.824539 -2.4406347 -3.034156 14.453843 -9.684451 8.592969 -23.911438 5.6686544 -8.777265 4.4998903 -11.98512 9.862383 3.554619 4.7887144 -9.315431 -8.988446 5.417055 0.16354573 11.515768 -3.5993629 -8.638771 -6.076879 0.85113406 -1.3731935 0.28374222 -4.653371 3.614157 -1.1915443 -2.297978 -3.3851516 -10.276053 9.890457 16.29388 4.6636705 -2.3591053 5.417437 -1.1862322 -5.1463704 17.609547 -6.0520687 -6.2402263 -6.422006 5.8678093 -14.044771 -4.4952164 -4.36515 4.0544605 3.7589507 12.546216 -0.3088452 14.460381 -8.171875 -6.765898 -0.63553524 6.2269044 8.136237 7.527265 9.847034 -4.0741577 0.43151736 2.0774693 -6.0764847 -12.639623 6.611717 -0.9967551 2.3272913 13.490436 5.226712 0.803889 0.035296038 12.266684 4.1481056 18.404049 -0.5262248 9.197134 -4.7640557 0.6912494 -10.159973 4.1780663 2.7883244 9.874847 6.331935	11,12-dihydro-12-oxoleukotriene C4 is a leukotriene that is (5S,7E,9E,14Z)-5-hydroxy-12-oxoicosa-7,9,14-trienoic acid to which a glutathionyl group is attached at position 6 via a sulfide linkage. It is a leukotriene, a glutathione derivative, an organic sulfide, a tricarboxylic acid, a ketone and a secondary alcohol. It derives from a leukotriene C4. It is a conjugate acid of an 11,12-dihydro-12-oxoleukotriene C4(2-).
99474	6.709733 4.945935 -2.913276 -1.0617254 -4.5944986 -7.2570024 -9.505542 -2.1258266 4.9611197 10.787226 6.377252 -3.6223028 -3.5203376 14.08318 3.6315942 2.8983967 13.780402 -2.446664 -12.681531 7.8154116 -6.9871006 -12.646069 -13.101835 0.834093 -11.800271 3.531013 -1.0697893 16.985367 0.7832163 -7.525299 3.7528572 1.5592699 -0.8850504 7.0852795 15.589474 -3.2674026 -1.9987986 6.2400465 -7.569463 -2.7346597 -8.445245 5.2663326 15.08925 -0.3892551 0.32373714 -7.1422744 3.2057662 -2.2556973 -3.1154468 8.443 6.3542776 -8.563143 8.881836 -3.7527204 4.3885994 9.686578 -1.7874151 10.183041 -2.785983 1.5619856 9.456829 -7.895271 -4.6687803 15.790894 -4.85668 -5.462463 2.851183 6.089376 4.261045 -6.524767 -7.6989155 3.1444156 -6.772859 -0.16025902 7.8942657 -5.9068456 -3.6130662 11.811362 4.0326643 5.4362297 -6.001516 -1.1841534 1.24263 9.484533 1.9195493 -9.241864 7.116864 -6.825209 14.596899 -6.4771194 4.812254 -1.264344 -4.7267137 2.3903158 -4.819937 5.9760547 -2.8150773 1.0298481 -3.693854 -4.32879 2.2898507 -12.227601 -10.233319 0.5247604 11.392081 7.0496902 -7.5965424 -10.583588 -7.617838 9.467507 -9.233524 3.774483 7.532018 -0.9719651 12.632537 -9.01878 -0.8535939 -0.1690312 8.593628 8.230982 3.2364254 5.0336523 -4.8261747 -2.879965 11.6855135 -15.771714 13.328494 4.967408 -7.58672 10.957288 1.6515878 3.750321 -13.015036 5.8478007 13.4130945 3.5186484 6.723579 3.8241227 8.821774 10.236266 -5.132196 0.21299055 1.7094623 5.4253774 -0.5501399 -4.255256 -7.179545 8.181368 -8.509564 0.4793783 -4.3762937 -0.78557163 -6.6446214 3.1640756 5.8971133 -2.5193152 9.105362 5.325307 8.571912 -5.446665 -10.03008 0.9153418 -8.630761 -4.208354 -12.71587 -1.7847104 12.985504 3.9761438 -7.887792 -3.7170572 1.3192592 5.6819844 0.85623187 1.0550494 -4.6151958 -3.3249702 -1.0952452 9.975318 -1.8000314 4.342879 -6.3956385 6.6382103 -10.215262 -0.20488872 6.7401237 -0.9361861 -1.8049412 -1.3945732 3.2828672 1.7991008 9.552487 5.9171457 4.9197803 -5.0020347 4.5657525 2.7381968 7.7531853 -1.3685591 3.8299782 4.7726765 6.1470413 1.731035 7.239643 10.597631 7.2353287 6.5225534 3.2004008 -1.4340279 0.6394313 5.995727 1.3556184 -3.7545943 -7.1123915 -9.255157 1.5741225 5.2377157 3.643301 -4.7877207 -2.7583666 -0.029734805 6.979864 -9.342689 -3.5397625 0.7140804 1.1610167 -9.987168 -6.4059553 0.5491739 1.9017909 7.1416955 -1.5454195 -3.0308826 8.322942 0.45030087 1.4665161 4.099053 4.7724257 2.863024 -4.3233438 -10.647025 -5.9651227 -3.2216506 -6.7141347 2.7369933 -4.790093 -1.6098617 0.47708845 5.1744933 -2.6915002 -8.836224 4.1122117 1.6854914 -2.9481735 5.1876245 1.2975414 9.6715355 6.848574 -6.9372544 0.3692519 2.9007044 -10.8304205 4.167015 -6.037148 -0.8885427 -8.081808 -7.4351296 1.1330857 -4.312715 7.362864 -0.14956836 -1.8456556 -2.582872 -5.532417 6.8339276 10.917741 -2.1453998 -1.9218874 -1.9257045 -4.653606 -5.5490084 -11.397576 -5.4555554 1.1045136 3.9813461 -0.84077096 -11.099677 -16.908747 -2.6297264 12.694267 5.684757 1.6124125 -4.4072733 16.85702 0.55871904 -4.6364 -13.766742 2.0012593 -5.100108 1.6839142 6.069787	Diosgenin is a sapogenin that is spirostan which is substituted by a hydroxy group at the 3beta position, contains a double bond at the 5-6 position, and has R- configuration at position 25. A natural product found in Dioscorea (wild yam) species, it is used as the starting point for the commercial synthesis of a number of steroids, including cortisone, pregnenolone and progesterone. It has a role as an apoptosis inducer, an antiviral agent, an antineoplastic agent and a metabolite. It is a 3beta-sterol, a spiroketal, a hexacyclic triterpenoid and a sapogenin. It derives from a hydride of a spirostan.
9903	7.1244655 5.232469 -1.8390584 -3.7523856 -4.218404 -6.5272818 -4.188113 0.35411048 1.0571525 8.857238 6.2967386 -7.7360234 -1.9203204 8.827826 0.8091034 0.5780893 9.982392 -3.1348026 -9.115176 6.6833262 -8.209593 -8.038948 -8.865089 -2.764749 -10.002508 3.4381924 2.4411287 16.543901 -1.3705347 -6.9509525 1.1180003 3.0811481 -1.7745855 7.485664 11.797843 -0.05113873 -2.2710369 5.3546886 -5.2153263 2.0633984 -6.6002474 1.3415569 10.717082 0.15313587 -3.390882 -2.2140641 3.444637 -0.94321966 -2.3299832 6.372035 5.270162 -3.4151728 5.500762 -0.8928193 3.0498762 6.100658 1.409366 7.0341463 -1.0640826 -0.7292557 6.5511384 -9.014572 -1.6233144 11.988101 -4.635375 -2.2908883 3.0652118 4.3840556 3.7600536 -4.68191 -5.3308797 3.48322 -6.0206323 -0.1490912 3.9709942 -6.714985 -2.9203343 9.126307 3.8198767 3.8799717 -4.1423497 -2.3487194 -1.4977763 8.680275 3.356265 -8.631858 5.13839 -3.8435502 12.974155 -5.5472865 5.01332 -1.5762756 -3.1977406 2.960318 -2.9306211 5.4597673 -2.0560985 0.32420635 -4.0892606 -1.6366491 1.6116498 -8.387121 -9.737903 0.4314305 5.603591 5.178586 -9.709099 -6.954187 -6.850308 9.303132 -9.042382 2.8773048 5.513938 -0.22080167 6.4976797 -6.927282 -0.42634153 0.6254218 5.991366 8.799937 3.7598839 3.8323734 -4.753814 -2.4303625 6.4176726 -10.928914 10.427514 5.1244564 -6.1177754 7.5721035 4.8739448 1.5123999 -10.272577 2.106403 7.7096257 1.2156702 6.685868 4.4307966 10.458648 6.5441437 -6.985256 1.5823698 1.5850935 5.757227 0.9029232 -5.650429 -7.287048 7.0823765 -5.5601892 1.1646748 -3.8291678 -1.9807351 -6.82684 2.9402933 5.3244967 -2.6577516 6.9520135 5.43117 7.997127 -3.1586568 -9.477816 1.464386 -7.198669 -5.022126 -12.144982 -3.8595257 10.180746 2.5132065 -4.9465456 -2.4645112 -2.0585082 3.8144243 1.788893 1.9409583 -3.6027977 -3.1493328 1.6643794 10.423717 -3.859996 0.66114694 -2.1249824 6.2242837 -7.1116896 1.2576532 6.732598 1.4079319 -0.42958993 -2.0259292 3.8161356 4.945035 8.685478 8.41918 5.272046 -7.9519405 2.0230224 3.6148937 6.865945 1.8089683 3.6508965 3.7135456 3.4216197 2.548646 6.751601 7.9643607 4.8771944 5.147199 3.2867153 0.07851324 2.019767 6.643001 0.42586154 -2.2380528 -6.1739893 -6.8170433 2.6869388 2.902179 0.5386572 -5.6842504 -0.418559 0.11944643 4.815022 -5.3916297 -4.7880144 1.7413565 -0.11569813 -6.983424 -5.6630597 1.9867845 -2.045862 7.817693 -0.9524786 -2.3621883 3.3685393 -0.109297246 2.5620067 3.8784795 5.370412 1.3058325 -0.7406791 -8.129694 -6.4876 -1.660026 -3.6059334 2.507886 -5.2089686 -0.935727 -1.6106706 4.86974 -3.6842883 -5.499861 4.9810586 0.49547058 -2.5604596 4.3412457 -0.32640028 8.47445 6.834418 -4.80449 -0.50116265 2.4365294 -5.862049 1.1180362 -4.8154435 0.11758214 -4.873666 -2.9520226 2.393122 -3.8755078 6.694044 -1.4140401 -3.5038927 -2.1854725 -3.0710924 5.658337 9.184215 -0.40049413 -2.1377554 -3.766637 -2.7180204 -7.837699 -9.1436405 -3.515502 2.3188992 -0.12583233 0.972867 -8.7643 -12.478711 -2.9378908 11.109008 3.909706 3.6153169 -2.4687748 13.001075 -1.1339278 -4.188863 -12.647577 1.2051907 -3.0848448 3.0430176 5.7968893	Lithocholic acid is a monohydroxy-5beta-cholanic acid with a alpha-hydroxy substituent at position 3. It is a bile acid obtained from chenodeoxycholic acid by bacterial action. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a lithocholate.
6443788	6.4796624 10.497161 4.639003 -11.923544 6.494515 -10.438379 -5.4276905 10.343566 -8.651241 7.4348073 14.464193 -13.865156 4.1281376 -0.93713427 -1.727631 -9.307137 -1.711766 10.6857 -21.252054 0.41723546 -9.120661 -8.461207 -0.38801402 -20.421175 -8.704869 13.256881 -0.6635797 18.85482 -11.519823 -13.310372 0.5822771 -10.191136 -3.8496377 10.1360855 15.669383 11.7557535 -7.561733 27.661736 -2.7697942 11.896039 -5.645711 -14.279235 -3.85926 -7.4214015 -20.614038 1.8198572 -0.39458814 4.0935597 -1.4428279 8.067928 16.45097 4.5238013 13.020983 7.7905345 11.810928 -14.694272 2.1303442 -3.168868 -2.478282 -8.0952635 -1.9239184 -19.819687 3.5602832 22.831383 9.172589 3.231393 0.95771945 -4.245266 10.3605585 -5.810799 -0.32642013 -0.48476827 -11.161386 11.598538 -2.8410456 3.3274605 -8.153224 11.682501 3.9214075 6.01958 -11.296448 -2.503219 -0.18386264 11.921353 2.6265717 -0.4801351 8.856682 7.809996 23.710615 -10.963364 2.0643663 10.617042 13.062575 -3.3699052 -2.7283344 -0.07606265 8.192079 -1.1155419 12.073211 12.780576 11.035257 8.675751 -8.01596 -1.306556 -20.138887 7.7531238 3.5378978 -3.4246082 8.388045 20.208979 -11.129856 6.7088103 -18.62622 -3.1703176 5.635613 5.6958036 -4.9300613 6.7039695 11.370494 15.479986 23.92194 4.1200356 -12.786145 -0.32487568 8.747283 -35.11421 18.723482 24.329342 2.4979715 16.649168 20.974852 -13.480082 -9.449837 9.13394 14.837895 -1.8244447 9.414037 5.5787816 26.80265 2.7718756 -12.283761 2.6483696 -0.064912975 8.287168 23.310186 -28.826424 -5.923121 22.968973 -17.26953 2.2740486 7.1630287 0.8166492 -17.970303 3.954395 -9.734319 8.862312 9.937953 21.667517 30.356945 -3.2473807 -19.555145 7.712189 -12.757834 -14.308904 16.39999 -0.815026 11.237991 19.484379 -10.961446 14.862878 12.667858 19.79973 -1.4366441 3.7471933 -4.4348793 -1.7399114 30.287724 9.383862 -19.648527 -22.765982 2.6940265 4.135195 -10.046826 -2.3274636 13.581987 8.209315 -6.542295 3.1605847 8.01385 14.737806 7.312426 27.277449 -3.2179585 -2.7865038 -0.60812604 1.2489972 3.5048769 12.79267 7.3111734 3.894321 -14.664358 -2.5320094 6.6441474 6.4909544 6.4993615 -9.788483 1.7294352 -0.3594476 2.8328264 4.300636 -9.788606 -2.3139386 7.6736526 -16.2027 -1.957437 -0.22753912 -9.969841 -1.0107678 20.370712 -5.490255 -6.789551 12.169669 -11.345316 7.933997 -32.896645 1.3997045 -10.909583 0.14033362 -9.049605 11.30661 5.123108 7.0197186 -9.62506 -11.84983 4.5570335 1.8605515 23.338776 -1.7196203 -10.835787 -0.43087685 -1.4792165 -2.934021 7.0345025 -7.0059905 7.121736 5.2605104 3.1830776 -2.6309316 -5.341264 14.415089 9.552065 1.3791969 -0.10468881 1.5381218 3.3924613 -4.224084 11.194069 -14.19392 -11.929573 -8.999831 6.2360115 -10.884595 -1.3058021 -10.4174795 15.43801 -0.34003913 1.5300789 -11.259132 13.989676 -6.9096484 -10.210254 -5.0438375 6.696957 3.8113873 5.435101 22.710373 -6.5698633 -10.756723 13.174463 -7.862564 -6.562343 -2.9364748 -8.7346525 -3.130746 15.959915 7.6435437 5.906352 -5.9160986 10.700475 8.291147 17.389372 6.427414 12.182635 -3.5666049 10.692732 -13.688774 4.470889 3.7997856 7.76482 10.992059	1-palmitoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are hexadecanoyl and (9Z)-hexadec-9-enoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:1 and a 1-acyl-2-palmitoleoyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid and a palmitoleic acid.
61279	7.259189 6.6254992 0.33814558 -3.507114 -0.18610027 0.08141455 -10.255739 4.08658 -4.295854 4.4138174 8.472111 -4.188525 -4.0931144 6.3500857 -2.0457466 -1.1198332 6.4011874 2.190317 -2.0831542 5.1254296 -7.430838 0.72437465 -9.35348 -6.927003 -4.5957475 -0.33657575 -0.32980955 9.446314 -3.3803232 -2.1904163 2.3674543 -1.2326016 0.27982244 5.8938856 5.182741 -0.009614576 3.8911061 6.457581 -2.7394373 -3.1770182 -6.399623 -5.2263403 5.5870023 1.9033806 -2.1382716 0.2423436 5.819544 -7.021382 -1.6452503 -1.7907917 4.9323735 -1.1519107 3.7797484 -0.6779277 -2.5007498 2.2998428 0.5267014 1.9428728 -5.171517 -1.6264582 6.0294313 -5.021156 -0.21997112 7.9523816 2.5643618 1.0150334 0.78620774 -0.78148586 3.3675594 -0.6820915 -2.3364978 -3.5092716 -0.58407164 -0.17620063 0.04399421 -0.57991946 3.00105 11.210264 7.1212053 1.7903986 -5.4998765 -5.523386 0.53210145 5.190819 3.6936777 -7.480258 1.7423394 1.2846093 11.632172 -3.0890098 -1.7537819 -1.8286006 -2.0657902 -1.9718909 -7.056924 3.9493499 -4.147158 -1.9780784 -1.5583838 3.8760366 1.6489999 -2.9773622 -3.876307 -2.7045894 -0.62612855 3.3683128 0.2839196 -0.6961352 1.6751115 5.2372594 -4.023881 -0.26792613 -0.8936224 0.03058726 7.716003 -4.091893 -6.5319786 0.89758044 4.210574 5.0972342 1.5804251 0.3095332 -4.405529 0.9334875 3.4963634 -6.7957983 7.7510676 6.5345635 1.0533715 4.5799303 -0.80475545 -2.9784698 -9.966251 8.125181 4.6340914 1.5534333 5.285707 -0.49407881 4.1081877 1.1272482 1.3002335 0.5234665 4.7959156 4.9056478 3.031733 -1.327038 -4.715549 11.614612 -4.2035804 -0.18834764 0.6074419 -1.6266028 1.9271095 -1.3251327 -1.9104152 0.98177576 0.43313 3.1437302 5.8722405 0.68899757 -4.6462436 -2.3685293 -9.895061 -2.9140575 -2.0319428 -5.122507 9.385653 5.752147 -3.1323857 -1.0646069 0.09283821 0.7654635 3.7527974 -4.2242846 1.4930891 -0.37075937 3.255445 3.8468294 -5.4034634 0.79349333 2.4885323 1.5291764 -2.5352333 1.7001823 3.4717853 2.8780441 0.4019469 1.9551677 -0.11683448 2.5907001 7.6388373 0.21474819 1.4511414 -0.49302173 -3.1672344 1.0275623 0.17350914 -1.4129665 1.597617 2.7054062 1.3418727 0.49104828 1.7397323 3.427473 2.1995153 2.9617739 3.5125153 -2.3386958 -1.2787402 5.5045195 1.3812221 -1.1836545 0.12400531 0.73985803 4.405483 -2.2413163 1.4651271 -6.6338105 -5.3769283 2.4729958 5.835709 -4.7971463 -4.545578 -6.13421 -3.0129435 -3.3758051 1.4250646 -4.0406203 -0.04672794 -0.8341827 -2.9578135 -1.1988779 3.6793242 2.0192044 3.2330678 3.07522 -1.473605 5.0529294 -0.6514819 -0.4083963 3.7550993 -7.5477495 -7.4594774 1.1524675 -1.8727473 -1.2925136 3.8821902 1.7973225 -8.459061 0.7849537 7.426414 4.563068 11.22519 -0.516494 -4.51896 0.17179799 4.362725 -5.7508492 -2.4613671 -8.456061 -0.9491414 0.20466238 -3.0034072 3.185864 -2.1246555 -3.8459642 -3.9015503 -1.7961563 4.85068 5.3449335 -2.4186797 0.26313174 1.5981532 1.2950127 11.479184 -4.941757 -2.740632 -1.8199952 -8.029329 -1.6991215 -8.24849 -1.2761451 -5.8284135 2.902676 3.8104188 -3.5148406 -1.6963072 -3.917335 0.73263264 0.41340744 4.531256 -1.701587 8.365454 -4.4921966 3.613301 -8.038435 -1.5635585 0.78941655 -1.4369317 2.8961298	4,4'-(ethyl-2-nitropropane-1,3-diyl)bismorpholine is a C-nitro compound that is a bismorpholine consisting of two morpholinomethyl groups bonded to C-1 of 1-nitropropane. It has a role as an allergen. It is a member of morpholines and a C-nitro compound.
72193718	9.086592 28.02771 5.4183917 -10.84315 5.617597 -29.05235 -8.455063 15.236612 -4.33332 20.11606 26.936237 -19.643126 3.0772793 10.712216 8.037229 -10.03792 12.551869 5.153022 -43.477528 16.847406 -19.393038 -18.357517 -17.138655 -23.919691 -21.2101 11.059876 6.267803 28.362679 -11.393875 -18.726559 0.5244723 -5.124147 -1.4618351 18.969337 32.41257 15.0623 4.2541428 26.617813 -0.47722733 7.6527853 -9.461676 -8.348731 -7.812484 -8.89045 -26.656275 3.2341413 7.2686286 2.0822468 -4.8825874 14.497653 27.552416 6.0893764 19.104795 15.851494 20.051989 -10.951793 1.3896378 1.3243873 -7.4608994 -17.822435 5.376422 -21.929277 11.280341 28.513014 -1.9172432 0.30838904 7.9813533 0.92047197 9.456219 -6.2451954 5.062935 5.190273 -24.523335 11.163702 -1.661591 7.851212 -20.168756 18.304543 10.504778 9.03828 -12.648195 -7.4243693 2.8935766 20.124825 4.1789365 -4.590268 11.300352 5.5536714 26.732668 -18.55588 -2.3993948 0.36476326 15.401357 0.11901298 -8.309452 -1.3188044 12.443617 -1.741937 7.594696 6.836768 14.268353 10.434092 -17.119411 -3.727388 -7.7120285 3.2534127 -0.0059898123 2.418996 11.681827 28.537731 -22.578142 -3.688033 -23.056864 -7.6628327 12.374413 -0.66992956 -11.836342 10.585594 19.8133 21.7712 30.583534 -0.4080818 -20.335318 0.5990769 20.23402 -38.988644 36.982693 28.553453 -10.965486 30.91404 22.68101 -6.5603437 -21.968391 21.566387 34.527584 -5.507425 10.261941 0.038757887 37.02514 20.295685 -4.653247 -5.89849 7.793797 20.46022 35.1026 -36.689846 -9.864756 34.924606 -31.202452 2.9114714 14.726221 -2.0601552 -33.38447 6.8149195 -9.92226 7.6038456 19.103878 28.61438 36.878708 -15.1925955 -23.588852 6.978422 -22.64643 -14.208322 18.035141 -9.303241 31.859806 20.864645 -17.991976 3.2197542 6.2217445 18.816233 12.038906 -2.9032426 1.4380729 -2.9905367 35.2605 11.548053 -9.058197 -8.935071 1.3222436 0.14963517 -10.749109 -2.1996667 22.874111 4.016973 -5.5723386 -6.4609976 8.108537 4.953237 16.707058 21.90431 4.1821265 -6.580742 -1.2249311 14.180345 9.06136 0.11985889 3.1711364 0.9254173 -6.8224726 -8.209011 14.355791 14.296853 7.7393885 -1.6804128 2.7003052 -9.50615 15.026105 10.275111 1.1405443 7.749546 7.743832 -5.508217 4.1400385 8.125694 -3.2953181 1.1034021 18.02522 -6.9848466 -8.017754 1.7166486 -12.843934 11.5915985 -32.482872 -4.5591025 -14.940389 -0.15608099 -2.7277274 3.6705987 5.5750446 14.190064 -7.0306044 -10.63331 2.8505147 1.5884229 27.501568 -6.856733 -12.273752 -12.182376 3.1382942 -0.8858568 0.88420725 -7.6403503 12.608167 3.6182327 -2.2577043 -8.600871 -8.177014 11.901356 23.12595 10.223846 4.323236 3.5134134 1.6363776 2.1225255 14.519685 -22.875357 -14.3615265 -7.2491016 1.7352173 -13.644988 -8.393912 -6.781006 8.996709 -1.2154975 16.186344 -1.4632325 17.653776 -8.781552 -4.5396814 3.62131 10.46642 -0.74693716 20.075983 18.995638 -4.314894 -11.203636 8.584353 -2.9195728 -5.6230025 0.68698305 -11.589482 3.844235 19.691273 -1.3116883 1.4185601 -11.853174 15.353676 1.8971072 17.033012 -2.8387403 20.030231 -7.7769046 6.735901 -18.95273 -0.1059611 9.677135 6.365183 8.549648	(3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoic acid. It is a (S)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA(4-).
135398594	5.396898 12.045314 0.4934934 -0.5187936 3.0000725 -13.349472 -2.940518 9.870446 8.167698 4.7688565 7.748167 -8.848803 -3.2782884 11.084336 2.2328176 -3.8563387 2.2477748 0.014331982 -18.272888 6.8597326 -9.826438 -9.286285 -11.987839 -4.018494 -9.5823555 1.095482 -2.385601 7.5005894 -1.510964 -7.3074093 -0.28470844 0.10479696 2.9052322 5.804654 12.19728 2.214994 1.61929 6.9422054 -0.07782784 -4.0291777 -6.0398593 2.3278227 -1.3344742 -4.298514 -6.6750255 2.0225062 4.7081327 0.17450391 0.13473323 0.63455665 11.347619 -5.125985 6.079919 5.8089004 7.732092 -4.504586 -1.3012124 -4.2461166 -8.430617 -4.7454724 2.5872395 -2.151708 3.1839447 5.199274 -2.605422 -0.2731118 2.106051 3.263424 2.971238 -0.8649272 1.0322194 2.6514258 -10.274484 0.95672005 -1.0661908 0.25890088 -10.217249 7.4423265 4.588575 3.4276154 -2.751472 -8.247087 1.2366323 2.813718 -2.713864 -0.4708013 9.68988 4.237173 6.825426 -5.8743405 -2.6120207 -1.2682956 2.342706 -1.500478 -6.472678 1.9324487 7.603693 -1.9468482 2.088686 -1.0541828 3.3225753 1.6991113 -9.334173 -0.7718738 2.8314986 -2.1234846 3.39358 -2.7264557 3.0351143 9.5492735 -8.608786 -2.6903374 -1.6092229 -1.6965986 13.717827 -0.80246025 0.0054998845 -2.1314087 10.356549 5.2289166 11.08876 -2.0992315 -18.583368 -0.97747254 7.906282 -10.590486 15.690431 6.7922497 -0.46900555 9.504122 4.3985114 1.6930175 -12.160909 9.126107 16.4649 2.54215 9.383396 -0.41620946 10.940278 10.573834 2.4423664 -3.6368632 0.89854395 8.007225 13.443132 -4.473171 -2.2607434 15.630531 -10.553576 1.092427 9.110097 3.393179 -17.25866 -3.3062994 -1.5250497 2.9754405 12.354696 9.488742 7.7536483 -5.4479985 -4.572837 0.13798097 -14.807839 -3.6862483 2.5459576 -9.644867 16.22174 5.07906 -8.094675 -2.4119575 3.9902775 1.9636288 8.540949 -6.611746 1.0093948 -3.2889142 9.151754 2.862128 8.603829 3.2810166 -2.9471574 1.208495 -1.6328031 -3.9226859 5.826392 -4.124036 0.20254496 -2.3211033 1.6988322 -4.0146937 9.051613 5.1050787 0.25998718 -1.1093757 -6.663105 3.428227 0.20035574 -4.888352 -4.4718375 -0.5044068 -2.5947661 -6.2096577 6.7017217 8.985011 5.373744 4.708955 1.2413864 -4.604349 7.6468544 7.3718176 2.6032095 2.8742285 -1.9166453 6.5587015 -1.1769557 5.6306705 3.541223 4.618101 3.1182063 -1.8469936 -2.7816007 -13.161085 -4.580858 1.9403714 -6.6477475 -9.138867 -1.695079 -5.837472 2.4517493 -4.778878 -1.9472907 6.267345 0.6376574 0.24882405 -1.3969517 -0.027529834 9.667239 -2.8989663 0.88097423 -3.3294451 3.0579913 -6.0495324 -3.8239894 -2.659784 6.2232094 -0.8734431 2.2945535 -1.5702655 1.0948988 -1.7134959 5.8367586 3.3653672 3.572856 0.62973124 0.59812653 6.808445 -0.68321294 -12.1214075 -3.1572092 -2.6014595 -2.0310013 -2.2668154 -1.9832194 1.9632133 0.8467035 -3.0990245 0.17410897 0.8581936 1.8222635 -0.29396847 1.429739 5.8645067 6.250937 -3.9985178 12.401413 2.9528596 5.0442996 -8.740884 -0.29333583 2.0234418 4.2894173 -7.7733927 -4.2391233 0.08493933 4.1742263 -8.925334 -1.2277524 -5.341482 2.300295 -3.7365856 3.3693945 -1.2946225 8.882326 -4.6530657 1.5851104 -5.9443274 -4.283826 3.1743982 0.40627095 4.3576875	DGDP(3-) is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of dGDP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dGDP.
9939941	6.2186146 9.960477 4.100434 -12.621463 7.5729623 -10.421015 -4.844359 10.272076 -10.138209 6.7255044 14.336477 -14.491491 2.8092332 -0.35884812 -0.9702733 -8.883541 -3.6537585 8.885698 -21.497818 0.9038819 -11.036515 -10.8514 -1.9413714 -20.711199 -8.792215 14.962307 0.94960505 16.79754 -10.912311 -12.728638 1.4978924 -9.995099 -2.699055 10.686706 14.651364 12.44813 -7.6226554 26.642435 -4.2856355 12.029774 -5.1757293 -15.617676 -3.244993 -4.7380385 -19.665403 1.7639391 -0.5467591 3.3470402 -1.0752447 8.113743 15.330369 4.6504426 13.034666 7.4866724 11.806602 -13.986465 2.9732184 -1.428413 -1.3902864 -8.984671 -1.4030107 -19.725405 5.7756395 21.636925 9.644352 2.523554 0.65932363 -4.0390706 6.8657136 -6.2998447 -0.601787 -1.3720841 -10.305543 10.630723 -2.6641 3.8332484 -7.143383 9.608787 2.6443076 5.3027983 -11.988252 -2.8379598 0.6811737 12.338027 2.2858548 -1.6522754 8.295506 6.1683927 22.866266 -8.814554 1.8200542 10.507409 11.510702 -3.7154737 -1.6144338 1.4390112 5.8267493 0.21918781 9.955573 14.138499 10.952057 9.419235 -7.579267 -1.1441946 -16.906586 7.226634 2.1939375 -0.20489265 8.563039 19.217142 -12.850054 6.491074 -17.495888 -3.46311 6.707594 3.1567068 -4.9165664 7.2984824 10.9112015 16.63127 23.221163 5.4039135 -14.33285 1.1006314 8.816683 -32.800034 17.719261 23.212597 1.5146663 14.554584 20.383118 -12.265447 -8.803175 8.273116 13.114491 -3.4596536 9.473016 3.5508332 26.108519 0.0376624 -10.776751 2.9125628 2.2403102 9.550082 22.702005 -27.26132 -6.2241616 22.294535 -16.730614 1.5720323 7.3678527 -0.35253322 -16.81331 5.058128 -10.262034 7.695533 8.603323 20.584827 27.999699 -2.473455 -16.874653 7.7394357 -12.56296 -14.102581 16.766739 0.34076047 10.396534 17.610668 -9.08869 13.499885 10.182856 20.84651 -1.2124475 1.8582819 -4.8164167 -1.7140107 30.09123 10.243007 -19.898329 -24.395721 1.9920465 4.516736 -10.284062 -1.9337974 14.039003 8.499654 -5.9186897 1.4574986 8.362557 15.40565 8.247038 25.202993 -4.6708393 -3.6564906 -0.47872493 2.1917403 1.5103532 11.840165 7.8849497 2.5107367 -12.328672 -3.0422764 6.193809 5.5431824 6.3140993 -10.163037 0.9353688 -0.777837 3.3668087 2.4333143 -7.6026926 -2.5475457 7.5214305 -15.000836 -2.3162827 1.1406803 -10.498674 -0.023287058 17.474476 -6.180127 -6.294829 10.803503 -9.014217 6.4584723 -30.58791 0.5921277 -10.865559 -0.7848509 -9.042874 13.037555 2.0741436 5.4249682 -9.64406 -9.468373 4.2671304 -0.56956756 19.76472 -0.605719 -10.120613 0.4407863 -1.0473316 -4.4089236 7.406483 -7.401703 9.029935 6.4760957 2.4383256 -4.152679 -5.7911916 13.839836 8.936433 2.3910096 1.2823595 4.3704996 2.5253274 -5.340972 10.695905 -12.344929 -12.365732 -9.131471 6.1596985 -10.061985 -2.4983692 -9.9933605 14.433499 -0.09454569 3.3720872 -10.854114 14.54514 -6.6564565 -9.575813 -5.3387136 4.833186 2.6206288 5.0663104 20.53084 -6.067559 -8.4665985 12.760294 -7.4553475 -6.066714 -2.74879 -7.3812585 -1.3680806 16.834154 6.682621 4.3068395 -2.0201154 10.974958 8.468636 16.917007 5.937153 11.45137 -4.042327 8.652043 -13.286464 3.336436 4.6534495 8.377665 9.494393	N-hexadecanoylsphingosine-1-phosphocholine is a sphingomyelin 34:1 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphingosine respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
13894537	4.550111 2.6033077 -3.5299418 -1.4066359 -2.737622 0.039408773 -4.764169 0.4803101 0.88841504 5.2093186 2.8714623 -2.811025 0.8831434 11.185856 2.9084315 -0.7218778 7.4075565 -1.99629 -4.169346 4.7011194 -3.2494664 -5.920639 -4.941577 -0.36977857 -3.4538786 1.8974866 -0.119452596 8.949932 0.30770335 -3.8962457 1.2195337 0.42944536 -0.64540565 3.806536 5.7446165 0.18965179 1.2840338 2.3296564 -3.9236143 -0.30256602 -3.0963552 2.385313 8.856863 -2.2589328 0.3820659 -2.8512325 2.785409 -3.264416 -0.04430686 3.1098852 4.1942573 -4.0994396 3.2945392 -0.4674002 1.834447 4.259974 -0.53071487 1.8172871 -1.365087 0.9563545 3.4551392 -3.465735 -2.8280027 4.9727826 -1.7288764 -0.84536076 -0.020083189 4.588591 -0.28636637 -2.0438936 -0.92345953 1.7770301 -3.3132143 -3.508678 2.408228 -3.0244348 -0.55724555 4.692739 5.0665736 3.970514 -1.2673478 -0.13073993 1.7177308 4.5647173 1.1642945 -3.499556 2.2260566 -4.2965493 8.368344 -3.970312 1.0011531 -0.16683236 -1.0204713 1.05267 -1.3444895 3.5964003 -0.6932793 2.4071546 -3.930222 -0.9606612 1.0818511 -8.749622 -4.296832 0.84814864 3.963257 1.4995937 -2.6930048 -5.2821856 -2.2913513 2.2346325 -3.5449262 2.5193865 0.86702985 -0.8178567 3.789197 -3.6592536 1.5290293 -1.0332816 3.5760045 4.560163 2.2946305 1.2832272 -0.5279884 -1.6640426 5.1325426 -7.5972843 5.5038276 0.5001047 -1.6631197 5.9102716 3.9733224 2.3422723 -6.7347403 0.7289984 5.809894 3.4846368 2.3553982 2.8032565 4.859777 6.611771 -3.2539275 -0.34102947 -1.756073 2.0284433 0.6438881 -4.4988785 -2.7480576 2.2138493 -4.3538833 0.12169041 -2.993128 -3.4489877 -5.624185 1.6784207 1.9045315 -2.6279352 2.7309647 2.439937 1.5883158 -3.3138163 -2.317513 1.2889086 -4.0884356 -2.3639154 -4.547836 -0.3824967 2.0209901 1.5008175 -3.0763366 -2.1836543 -0.11540158 2.5556865 1.1990272 2.0969708 -1.248179 -2.5223932 -2.1257 4.695491 0.08944387 2.0302746 1.2593673 4.235456 -2.8172302 -1.3753827 2.411571 -2.0400908 -5.017285 2.3416948 0.35534614 2.418684 4.1065745 2.1803887 1.3269312 -2.523277 0.7387032 -0.84015495 1.7321715 -1.9540508 1.3196613 2.2755797 2.994052 -2.0484486 3.1784642 4.0571613 0.56087184 2.2643092 2.5537422 -1.6074779 2.0787673 4.005496 0.30088568 1.3843892 -2.0216837 -1.9147558 0.42653668 1.346472 0.12755822 -0.6467175 -0.7792657 -1.6282696 2.8726387 -3.545522 -3.2824214 0.0073273852 -0.8334464 -4.6104145 -0.37370187 -0.37165257 0.16511965 0.65122885 1.2970517 1.5100968 4.02802 -3.7943473 1.9587979 1.6155148 1.8540123 0.13941297 0.15469298 -4.560844 -3.286123 -1.3189225 -2.9699073 1.4252087 -3.9433384 -1.4474523 0.908069 3.378065 -1.938279 -4.084132 -0.7260324 3.1932359 0.5657985 0.9129356 0.170166 3.4860373 4.3801003 -2.1959143 2.0248172 -0.42913258 -5.153434 2.647467 -5.0626307 -1.4199849 -5.890417 -3.0409553 0.5773736 -1.0301472 0.8473325 0.66396654 -0.041254327 -0.6400009 -2.1435506 4.7878027 1.5787989 -5.700239 0.52182066 2.4062996 -0.6202886 -3.4513586 -6.7790976 -1.3801389 -0.61736524 1.6217673 0.4536389 -4.881407 -5.4955773 0.48536652 2.964524 2.9318478 -0.64408845 -0.59539306 6.66898 0.7523278 -2.9153767 -7.2487206 2.4689903 -1.1265751 -2.0444999 3.4089236	Bicyclogermacrene is a sesquiterpene derived from germacrane by dehydrogenation across the C(1)-C(10) and C(4)-C(5) bonds and cyclisation across the C(8)-C(9) bond. It has a role as a metabolite. It derives from a hydride of a germacrane.
102242111	1.0799936 9.934844 -4.439176 -1.6057925 -5.206261 -6.609526 -8.123986 1.3985096 0.7185082 5.825261 3.4264076 -5.305262 1.7989925 11.013255 0.57731795 -1.833861 7.8960476 -0.3737042 -11.14026 5.0813107 -2.0767064 -7.051717 -7.0613146 -4.731186 -6.042981 -0.74113166 1.8344363 10.98732 -0.4842206 -4.196076 -0.10072029 -2.4064972 0.79538614 5.7601123 6.2801957 2.2611377 1.0387655 3.1241386 -0.2595076 1.2786882 -3.3905792 2.5627708 5.6297255 -3.0516686 -1.8827702 -7.034001 1.8054129 -2.9941297 -1.609071 4.2532625 9.525087 -1.1207523 2.3234499 3.3932753 2.5758228 2.7449436 -0.73601085 -1.609494 -0.5075559 0.6294569 0.21341196 -3.4713042 -5.7461476 5.4150114 -1.8643473 3.454937 3.852872 5.88615 2.3457844 1.1523329 3.2685459 3.146285 -3.3889797 -0.45871958 0.85690004 -3.9151623 -6.6957407 9.1779995 5.6751313 6.364955 -4.1619544 -3.750719 2.832907 4.7132015 2.031744 -4.2806497 1.9687388 -1.4963964 10.547602 -5.333945 -1.2603018 0.4285627 -0.12270337 3.2599533 -5.333927 1.0313346 3.6432095 -1.355759 -2.6470256 -1.5914859 3.475216 -7.5361967 -9.792042 -2.1593952 3.4812586 0.87950873 -0.99983025 -3.2627828 -2.107748 2.353094 -1.8842361 -0.23190457 -2.2526898 -3.060642 4.836047 -4.027844 -1.6159365 -1.1871134 5.590838 4.787233 1.0204015 0.13030975 -4.352346 -5.325204 3.5885262 -7.342828 9.208451 2.8419957 -2.0331068 5.4635744 4.990894 1.8574458 -8.556116 2.5096014 11.871653 3.9305382 2.804037 3.0100894 8.613838 8.112909 -2.0115411 -1.4837445 -2.619554 5.459609 6.040306 -6.4245667 -3.7059731 4.423259 -5.331096 -0.3441248 1.6013145 -2.133358 -11.463785 2.8305888 2.4866745 -1.60472 8.820419 4.7181044 2.1457825 -5.936942 -6.6115394 4.7394524 -2.983748 -4.645308 -2.0186374 -3.4431057 11.444131 3.6433597 -5.6630898 -2.5137835 -2.0439725 1.4508039 5.487558 -0.13011093 -1.851357 -3.1471672 3.7252781 5.3826737 0.14647637 4.1430783 0.9603817 1.0565939 -8.952831 -2.827454 1.2388357 -2.8071506 -5.926524 3.1037374 3.1897342 -0.0011797547 4.9983935 4.4985337 4.1182017 -1.2941536 -3.142064 0.6494713 6.4915776 -1.8112878 2.240627 2.2579298 -2.475881 -6.429967 1.0157539 7.4165664 0.31612223 0.5535575 2.562171 -3.914371 5.170644 3.7813773 2.1453142 3.220296 2.5675116 -3.6972365 2.259627 1.499748 -1.9253376 -2.1958194 2.9196367 0.2091991 2.0778787 -3.9086316 -3.5637314 5.159898 -6.970239 -3.0365562 2.0807157 -1.1418352 -1.4502457 -1.3571525 2.6580453 3.0308268 4.440844 -3.6259568 1.1046872 1.5194286 2.640831 -1.8141685 -1.5686114 -4.5627856 -3.7876825 -4.4988947 -6.7809553 -0.4438479 -0.07266396 -5.6374583 2.6889513 0.6545611 -2.9162447 -4.161563 5.4117975 4.665004 -3.0737512 2.0965307 0.11038651 1.9544908 5.557146 -4.7540855 0.49126062 -0.6420852 -3.6070323 -3.9511678 -2.5819488 -2.2007992 -7.2623777 -0.83862925 2.3770409 0.090867 0.59361666 1.1679488 -1.9064267 0.6934489 0.39637703 7.548982 4.35768 -1.4956514 0.67430973 1.2265503 0.17941937 -2.8843544 -11.85168 -2.2856905 -1.4925842 2.365956 2.475131 -4.572938 -5.202935 -0.36600882 5.5031376 1.8097908 0.3187603 0.6579698 8.728708 1.4681203 1.5433347 -7.744861 6.7629375 -3.3562927 -1.0883884 7.4841194	8-deoxylactucin 15-oxalate is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 8-deoxylactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid and a sesquiterpene lactone. It derives from an oxalic acid.
532564	-0.226386 8.26299 -1.2927943 -3.811232 1.7166557 -10.013195 -8.473946 5.2580357 -3.9923506 2.9732194 7.815185 -6.0392838 1.5686302 5.4956703 3.9734335 -2.4431384 0.46098813 1.1949943 -8.742188 4.5539885 -6.261952 -2.7469964 0.6263442 -7.440972 -0.20473108 -2.5076714 -1.8594475 6.7357054 -3.1388829 -5.1335936 -3.159978 -2.6408489 3.375979 1.9138536 -1.3688308 5.4807186 2.5074148 4.010269 0.5750019 2.3145845 -3.907109 2.885969 2.3608153 -3.687712 -1.7820336 -1.762096 8.898014 -3.7710223 -3.194931 1.1554924 9.117784 -0.105270386 3.1271913 4.04006 -1.6483121 -3.0295262 -2.934762 -6.043316 -6.800832 1.5717845 -0.2596191 1.5199779 -1.63648 -0.19703391 -1.0666184 4.390087 0.10196832 0.53758425 -0.9297316 2.9316602 0.009951227 1.7459706 -0.5143453 3.0868301 -2.6744952 -2.896535 -5.0971627 5.8320885 8.214815 6.1447396 2.0103226 -6.2757826 0.43232226 -1.1419805 -1.6868542 -3.471564 0.07846273 -1.3493247 6.5086064 0.031805728 -1.1003237 -6.985387 -0.6115639 2.8606243 0.39830297 0.8549004 2.1060128 -2.5084026 -7.574445 -0.38316858 -4.7123585 -1.8545544 -4.616551 -3.1691923 1.8236085 0.40754062 0.4859541 -8.571403 3.8965275 0.76258284 -4.3072696 -5.4022455 -4.6449633 -0.9708878 6.1102414 -3.2413015 2.0495555 1.101088 0.79481333 5.390726 1.7439396 -1.8690168 -6.3211856 -4.760069 9.772378 -6.264614 4.6256423 6.9677353 0.6464568 0.31407103 3.8216832 -1.2580456 -7.5949655 2.3731165 3.799281 4.9057674 -2.9707537 -9.045827 0.43625882 4.654848 0.14253971 -0.5356164 -1.3873419 4.497506 11.947118 -5.4078565 -0.12290707 3.6647236 -5.0753474 1.8735211 10.420096 -5.9889355 -11.036964 0.03352405 -0.3885014 0.8118272 3.2915213 -1.0914061 0.35565752 -6.6050243 -2.1760643 -0.9639461 -5.048802 -1.855185 5.2946095 -3.3926456 10.893127 5.547269 -6.6270366 -5.722315 1.3123547 -0.71680605 6.873252 -2.2298179 6.006031 -4.1062517 7.387592 0.34426054 -7.179752 0.15072055 8.767493 -0.4763779 -7.332514 -1.8001144 2.4937334 1.6931492 -9.430185 3.23093 -3.064852 -0.4096436 8.413862 -1.5741037 -0.9991734 -3.5689735 -9.028747 -3.0616267 4.858083 0.42506602 -2.687705 -1.2426057 -2.3203773 -11.422723 2.599229 3.7347286 1.4660614 1.2276711 1.9595785 -1.6050352 7.9585385 5.4440384 -3.09971 7.679827 0.93631524 3.215168 5.436504 0.71841586 -3.635283 1.8140856 -0.488751 -3.595358 3.0285923 -8.380355 -8.022999 -5.072925 -6.7788634 0.38673115 10.5526085 -3.43945 2.3591287 -4.770114 2.6455398 11.495272 2.319438 -1.616969 -2.5115888 0.7241358 -4.156889 1.2302853 2.2863426 0.111973435 1.4572792 -5.4389853 -3.4453192 0.98928374 -1.1179583 -3.7067118 5.7174397 0.87887436 -6.5654793 4.5209446 1.1228348 7.6074605 6.4171605 -4.0711007 -7.2800713 -1.0894339 4.291898 -5.390666 1.5696573 -8.407277 0.046906 -2.861492 -4.741181 3.5734656 -7.167482 -2.3285093 -3.7890384 2.116461 2.0315418 5.5135064 3.8895974 -1.3974483 3.8801332 10.498112 12.551646 -5.8267055 5.5130672 4.598682 1.1422716 -0.8003666 -8.879231 -9.791981 -6.1177735 6.9971924 3.5745368 -3.064621 6.235022 -2.4018087 4.112643 -0.87479305 4.7737694 3.4928672 6.4841294 -3.8162262 4.9469967 -2.3312159 1.3725001 -0.19141336 1.6393151 5.0532637	4-nitrophenyl 1-naphthoate is a naphthoate ester obtained by formal condensation of the carboxy group of 1-naphthoic acid with the phenolic hydroxy group of 4-nitrophenol. It derives from a 4-nitrophenol.
448878	-1.005674 1.9084669 -0.25649223 -2.785125 0.93873465 -5.0796924 -1.0260216 1.1638832 -2.6413646 1.9164531 1.7869148 -4.4215217 0.6606135 -1.239776 -0.17871341 -2.0147512 0.36798123 -2.0107148 -4.879217 2.4726577 -3.2663658 -2.7220156 -2.195881 -4.850905 -1.3016918 2.3873758 1.7048553 3.4243407 -2.4583893 -4.580275 -1.1797352 -1.8168817 0.3898781 5.2744923 2.5372891 2.0202105 -3.46505 3.0665057 1.6108342 4.870152 -1.2662776 -0.30234426 -0.39755568 1.0370023 -5.0734315 -0.7294679 0.07654964 1.1140455 -1.5128267 3.1751263 2.4369228 0.38794023 0.89619726 2.8989391 3.5827913 -0.4475876 1.5956873 0.9330934 -0.6640515 -1.919796 -0.5403011 -2.696676 3.076806 3.767833 -3.5802 2.114872 1.7309587 2.1049454 -1.3147556 0.7240227 1.5159042 2.771306 -4.451727 -0.10180679 -2.0268013 -0.856061 -2.7212837 -1.378911 -0.059039272 2.364392 -4.385058 -1.4886069 -2.486249 4.0760493 2.3253376 -2.6405025 -1.7478654 1.9552903 1.632362 0.76062775 -1.18003 1.6815652 -0.26945597 3.3341587 -0.9833612 -0.45555708 -0.3265386 -1.8454217 -1.1588383 1.007915 1.2957094 1.9765793 -1.4450538 -1.0885047 -0.22163874 -1.5154468 -0.7252036 0.723488 -0.6337727 3.8380594 -2.273916 -1.7273737 -3.4770737 0.63931227 -0.31427944 -2.2971559 1.6726248 2.308049 1.9593916 3.2039475 0.66669154 1.0168669 -1.5139633 -0.8055713 1.1900839 -2.9746537 5.9512544 4.055202 -1.2021501 1.0729262 4.652734 0.52403194 -2.899234 4.7537823 1.8139436 -0.913336 -1.8092701 0.35857326 6.4836516 0.9222747 -0.3559625 -1.6449102 1.0655639 3.7761667 5.403966 -3.662823 -1.6119235 3.4816892 -3.5082684 0.58241856 0.20963392 0.014595047 -1.9977566 1.1774737 -0.27191484 -0.6991955 2.4578633 1.8082658 3.9483697 -2.0379853 -6.1205287 0.26032367 -1.2033548 -3.4763582 1.1665615 -2.9530618 5.118141 3.6751103 -3.2358696 0.036355212 -1.6272612 2.1844187 0.95056176 1.00981 0.61955243 -2.1671195 6.120412 4.6509323 -4.439369 -6.162803 3.0730028 -1.9358609 -2.3028374 1.4374504 3.1001382 2.1424234 -2.8822744 -1.2764317 2.7431087 2.90422 4.8910933 3.1518986 1.1034898 -2.5427582 -2.4249127 1.2863489 1.2613742 1.2951212 2.417438 -1.4207935 -3.3969305 -2.3749094 0.57194436 3.1704228 -1.8938568 -1.58087 2.5420964 1.6087263 2.5069938 1.7828952 -0.53404284 0.85053056 0.5204774 -1.242212 3.4658484 1.9465379 -4.1584845 -0.22643831 2.5910542 0.15296265 -0.34481347 1.4854501 -2.7680473 2.2339733 -6.2610126 0.79113203 -1.4355006 0.2888706 -3.3505156 2.6250997 0.37088287 1.4515573 -4.714199 -1.271182 0.783007 2.0344517 2.927612 -0.48684233 -0.24810809 0.3916269 2.194029 1.5621358 0.41695085 -0.79955065 0.09512509 -2.94941 1.7507448 -1.5731891 -2.291803 0.976774 4.1226816 0.532353 -1.078114 2.599904 -1.0096685 0.80318034 4.2251678 -3.4240544 0.34597623 -0.80348617 1.6915988 -3.168581 -2.3358505 -1.8740562 1.2061636 1.0513142 3.4449093 1.9564962 4.356824 -1.5941007 -1.6579131 -0.41881698 3.5463307 3.4956276 3.1026225 -0.7461782 -0.40018106 -0.45802504 -0.8974696 -1.9296442 -2.5187469 -1.2613862 -0.034890473 0.86798203 3.195001 0.1301233 0.711079 0.49461555 1.6609426 -0.7004807 6.2667427 -1.059326 1.985525 -1.9492726 -0.5954655 -3.1043284 0.749048 0.37241745 2.943171 1.0997227	N-carbamoyl-D-methionine is an N-carbamoyl-D-alpha-amino acid derived from D-methionine. It is a N-carbamoyl-D-alpha-amino acid and a D-methionine derivative. It is a conjugate acid of a N-carbamoyl-D-methioninate. It is an enantiomer of a N-carbamoyl-L-methionine.
10129882	0.26879522 0.6298399 -1.2189296 0.32208973 -0.91511214 0.28478843 -0.95304656 0.2509599 -0.5744944 0.9285144 0.7272728 -0.7819279 1.0388967 -0.30938968 -0.37775522 -1.0324259 0.80949277 0.24365047 -2.044621 0.49260706 0.33280218 0.220354 -0.73587143 -0.25911278 -0.70053685 -0.34692302 -0.46298555 0.31533134 -1.1325039 -1.8904676 -0.7431768 0.1863852 -0.25301644 1.44554 0.56985074 -0.23779303 -0.3414962 0.5609972 1.0696934 -0.122475654 -0.26695848 0.0015540048 0.17751107 -0.099918984 -1.2570947 -0.17324112 0.64571655 -0.61041224 -1.4462049 -0.75954777 1.1961664 0.40608 0.11542447 1.0047503 -0.21329497 0.5108805 -0.25558966 -0.49436513 -0.20247476 -0.3928463 0.3647966 0.019864716 -0.12602285 0.8183547 -0.92563474 0.85785234 0.6902737 -0.09710247 0.037619986 0.8252588 0.63972765 0.39066046 -0.6251666 0.26652455 -0.64280653 -0.25061 -0.62822807 -0.27263454 0.9946266 1.576211 -0.07054612 -0.70712245 -0.3406113 2.4102669 -0.96353555 -0.6004079 0.37507933 0.086290926 1.1007873 -0.118669055 -0.1734553 -0.52321494 -0.6682582 0.50961524 -0.5914505 0.22654982 1.2191932 -1.0696368 -0.542623 0.5612046 0.10475515 0.38199148 -0.71625894 0.31242007 -0.31141108 0.32443535 0.33482835 -0.8454786 -0.56275356 1.0268829 -1.1042339 0.47775012 -0.0046074633 -0.21814455 -0.31318575 0.76437825 -0.25722516 0.017712504 0.18707749 0.5751431 -0.0077486336 -0.9362997 -0.44794628 -0.80019385 0.37030017 -0.15870462 1.0710218 0.5870912 0.54857504 0.88397926 0.8133123 -1.0433185 -0.26782754 0.079172425 0.0915447 -0.8822316 0.8090453 -0.5387053 0.36158276 0.38175145 0.4579242 0.054179937 1.1958284 0.111237176 1.0245572 -0.1254826 -1.520098 1.0845762 -0.56818044 -0.8690935 0.2973219 -0.61998326 0.42305797 -0.21371548 0.5955366 0.1609695 -0.3392358 0.52289635 -0.06331468 0.5450972 -0.01271344 0.20530382 -0.7328801 0.7527052 0.20354916 -1.0970297 0.7868668 0.5412008 -0.7932406 -0.5744605 -0.14142448 0.22937205 0.78369397 -0.6096362 0.7845787 -0.18452051 1.2732766 0.089811124 -0.7547569 -0.4991271 -0.023272153 0.82712024 0.05567506 -0.04969272 0.111744806 1.11896 -0.83429027 0.3222761 0.5425603 0.33532363 1.8847893 0.57024 0.3012223 -0.51758265 -0.13179654 0.2854926 0.42081857 0.6003153 0.90727234 -0.4866046 -0.4789806 -0.8530603 0.5547557 0.55419874 0.25085628 0.012104586 -0.13869582 -0.21364465 0.69488275 0.49104655 -0.5596449 1.2604038 0.5282943 0.026962014 1.2028456 0.27996105 -0.63007945 0.56757987 0.43283698 0.5844057 0.17812756 -0.7851927 -0.11320004 -0.13827826 -0.79151464 0.081123635 0.19812152 -1.030006 -0.3712811 0.5527742 -0.15243465 1.1865152 -0.1684085 0.2989523 0.11290727 1.0330545 -0.3243458 0.31185058 0.10492717 -0.5144138 0.48365322 -1.2294682 -0.4675175 0.1328297 -1.1182933 -0.72040755 1.3837034 -0.074702814 -0.7602769 0.39178228 0.09836977 -0.08097425 0.8237527 0.5771229 0.115534574 0.7821406 0.38158435 -0.7106083 0.15479009 -0.86150074 0.25425196 0.12565067 -0.8859398 -0.14416535 0.26313227 -1.0074111 0.1834877 0.4143696 0.65071666 -0.5097074 -0.1262537 0.24419478 0.25918052 1.6796417 0.75450957 -0.6602429 0.35181522 1.3843039 0.42212203 -0.45506424 -0.7181538 -1.2191414 -1.1665134 -0.08570722 1.3523406 -0.16562963 -0.19744432 -0.056380466 0.39356026 0.57669693 1.1427453 -0.119467214 1.4023243 0.09309404 0.645576 -0.22676553 0.18082193 0.68491054 0.21172935 0.25618345	((13)C)carbon dioxide is a (13)C-modified compound that is carbon dioxide in which the carbon is present as its (13)C isotope. It has a role as a diagnostic agent. It is a (13)C-modified compound, a one-carbon compound, a carbon oxide and a gas molecular entity.
5128032	1.0534954 1.5403395 0.4422435 -3.1837726 -1.7401153 -4.1875596 -0.28194892 2.4937649 -1.2659845 1.2051961 1.7826111 -3.3486245 -0.2073549 -1.715708 -2.6145499 -3.2242324 -1.6581945 -0.48952115 -2.7014966 1.3421893 -4.3056216 -3.7866578 -2.8251586 -3.3941197 -0.87338334 2.3252285 1.4230536 1.1399703 -1.2871529 -3.9066358 -1.8280716 -3.482258 1.0092766 2.5310237 2.0349667 1.0944407 -0.58302194 2.8222568 0.25402334 5.4424286 -1.9866378 -1.310764 0.36114904 -0.21162592 -3.3989537 1.6665523 -0.71931005 0.5612023 -2.3944836 1.0755773 3.4951975 0.26501274 1.2174109 2.7081757 2.1751077 0.17198232 1.8000147 -1.4747076 -1.1191021 -0.38469523 -0.033702582 -1.7436894 1.5017631 1.8975055 -1.5014683 1.8190295 1.9135479 0.35179043 0.8994558 -0.31027073 1.7731134 2.580739 -3.335867 -1.2551215 -3.3823419 -0.77379334 -1.5001891 -0.4196488 -0.5916512 2.0382266 -2.500412 -3.4795206 -1.074103 0.6742242 1.56302 -1.2574961 -0.3740927 3.664352 -0.02302596 0.825633 -1.1504955 1.5346291 -1.0697316 1.2722567 -1.8333119 1.242928 1.0121406 -0.83920133 -1.4114077 0.122943446 2.0634604 0.21206294 -1.7575215 -2.1715732 -2.6271067 -0.7561306 -0.09775374 -1.327044 0.051809985 1.0699368 -1.318645 -0.9425251 -2.7423112 0.5002909 1.4744554 -0.3382874 2.5462697 -0.21898583 2.0181751 1.984517 2.7591174 -1.224089 -2.7459383 -1.0167192 -0.29956532 -2.0056133 2.8730447 3.8460672 0.060499616 -0.4737844 3.9136019 -0.6614243 -1.966589 1.1240199 2.350045 0.5529948 0.35585672 -0.42848587 5.8179913 -0.85982823 -0.14837804 -0.014732495 0.58063936 3.581026 4.0926714 -3.7452564 -0.43787926 2.4797466 -0.5935665 0.9519932 0.61412585 0.42658046 -3.5314085 -0.8166307 0.25906226 0.6491236 3.7849813 1.7174258 2.0549674 -0.09948284 -4.3457456 1.3192804 -0.49847913 -3.237571 0.9045311 -4.604858 3.175817 1.690561 -2.2222476 1.4506428 -0.16616951 1.7617123 0.5625125 0.3508477 0.41114503 -1.2565862 4.2122636 2.4053802 -1.1313108 -4.99717 3.631897 -0.3884514 -2.733215 0.7115645 1.9167893 0.4018221 -2.1111112 0.7588083 1.5431013 2.6568427 3.6144702 4.391863 0.40776712 -1.1043123 -3.4349751 1.0904781 1.0729402 1.8619199 0.19719136 -1.96084 -4.143235 -0.7526039 1.4316524 2.578793 -0.058568038 -1.1424302 1.9472924 1.0131643 2.1340117 2.0045722 -0.59058 -0.10999689 -0.5575418 -0.53693515 2.0203767 -0.36760092 -3.164852 -1.4779954 1.7975117 0.8880576 -0.27339593 1.1581715 -2.566983 2.060636 -5.3861537 -0.52991676 -0.51399755 0.23847988 -3.4305542 1.2140363 -0.36307877 2.2153547 -2.7584345 -1.9953237 1.897941 0.25698936 3.4192128 -1.4174786 0.3198234 -0.0025689155 2.2187567 -0.006818831 -0.97352326 -0.8369785 1.5099635 -2.1417406 -0.2642173 1.2625762 -1.5563216 0.37973124 3.418748 1.4130207 -1.2430829 1.7962611 -1.1562787 0.69897515 3.4497364 -2.8683486 0.6926816 -1.1660751 1.2780143 -2.7197 0.9212862 -0.20804918 0.940029 1.4891155 0.95727867 0.44293812 3.003289 -1.7375745 -2.030628 1.024525 4.1454334 3.4329221 2.6809838 0.15604682 1.7072023 -0.48722768 -2.047739 -1.3667626 -2.5687625 -0.80480623 -1.2489668 -1.2499027 3.2529435 -0.9319126 0.7910573 -0.25191814 1.77096 -0.6386609 6.4262104 0.7788039 2.3171256 -1.7773166 -0.8280636 -3.3392942 -0.0772095 0.69264233 3.3386455 1.5869095	Glutamate(2-) is a dicarboxylic acid dianion that is the conjugate base of glutamate(1-). It has a role as a fundamental metabolite. It is a conjugate base of a glutamate(1-).
54690266	1.3975685 5.380419 0.14920714 -3.2395043 -2.8202755 -7.3733125 -4.214996 2.6936934 -5.3821816 4.2723274 5.8339753 -3.0156596 3.0783107 0.60472727 2.3016765 -3.8399663 2.7179294 0.6807685 -6.288519 3.701127 -2.9671214 -2.896136 -0.80530137 -6.1131897 -2.4337504 -0.088620424 2.439763 6.5072236 -2.1555078 -6.0944204 -4.011239 -2.0730305 1.033495 2.685575 3.2349062 4.1176143 3.0591865 1.4611726 1.8510065 4.0324454 -2.1144824 1.5761374 1.9387958 -1.5529085 -2.7085483 1.1312143 2.8657951 -1.9700749 -3.1911583 -0.662369 6.8103895 1.2707767 1.3712212 2.8351247 -0.061697528 -0.21346828 -2.2958152 -2.4738414 -1.4647282 -0.35735235 1.8814166 -0.56405646 -0.6095554 2.0037975 -2.341988 3.7152324 0.7537185 0.24006593 1.825928 -1.2124403 3.3360462 3.5590322 -5.0574718 -0.6742832 -3.135404 -2.2150745 -5.3156824 2.511732 2.0896983 4.7784433 -0.55916727 -3.1249056 0.36876038 2.5374398 -0.49643555 -2.5028696 -2.3224967 -1.3731633 2.853182 0.5705975 0.27857423 -2.57552 1.3478769 2.8826425 -0.87869537 0.5508268 0.4405071 -2.5638664 -5.920723 -1.0094932 0.5356971 -2.38012 -3.448004 -2.8586454 0.23856373 0.93398726 -1.3733786 -2.5854282 1.2232184 1.5049722 0.33802214 -2.3245049 -5.1616907 -2.9716372 2.493896 -1.7166662 1.4291732 3.4036894 1.288594 4.3127975 1.9031826 -2.630307 0.4258754 -1.4536371 4.0798965 -5.033289 3.8414214 4.9434953 -0.5182866 1.2758484 3.4537182 -0.49786714 -6.420313 2.3483639 3.8514915 1.179976 -1.7773104 -4.0625734 4.317311 3.108554 -0.20431271 0.94973713 0.28992778 3.8191538 7.22787 -7.7105503 -2.2342653 2.3319395 -1.7183127 0.5877323 2.929762 -3.4402113 -6.4405985 1.3394163 1.8684728 -0.6262357 1.8630306 0.84476423 3.221506 -4.1274104 -4.118562 1.845545 0.19952849 -2.0366657 2.717434 -3.2456357 6.9493876 4.9408116 -3.8070266 -1.3199596 -1.1282549 1.359191 2.8770704 1.8365152 1.442034 -1.3845079 4.725318 1.537924 -2.4841666 -2.0848022 6.3489513 -1.0620416 -6.165578 -0.6725385 1.4402184 0.962443 -7.424659 1.7335137 -1.5154957 0.51146924 5.7020698 1.762116 1.8732395 -2.1766365 -2.2524424 1.222758 6.6849856 -0.0054307133 1.339927 -0.10744701 -1.2032603 -3.5441194 0.7695812 3.2517457 -0.7454947 -1.2502918 3.4486248 -2.6044934 5.1525407 1.6336247 -0.3630057 4.949896 2.73773 -0.83463913 6.2174673 -1.2378328 -2.6989033 -1.7844723 2.280031 -0.5063298 1.9118882 -0.07727393 -5.2684784 0.12692785 -6.2108583 2.4445822 1.4426928 0.8450334 -0.13235055 0.53155553 1.5150758 5.890543 0.38999623 -1.2971895 -0.36884993 -1.3618501 -1.6464639 -2.2817717 -1.8363264 -3.1090832 -0.42263675 -1.7481545 -2.772347 -0.6611421 -1.2658143 -1.7703791 0.35722196 1.0834483 -4.342799 2.063047 3.442729 3.9430885 1.1305845 0.13636145 -1.989986 -0.5855676 3.949746 -1.3066342 -0.22513068 -4.569202 -0.16295424 -3.519703 -3.6947625 -0.43402892 -3.9133666 0.43846375 1.846989 0.7324086 2.0210896 0.130505 -1.0014789 -0.2924915 3.0028155 5.860922 2.8362844 -0.7945015 1.0518868 3.6127827 -1.0458797 -0.6849907 -5.6387534 0.17541438 -2.0048923 1.7510436 1.0588117 -0.54942024 2.5838892 0.025057197 2.1515145 1.472395 4.5363045 1.1050507 2.0167887 -1.4430883 0.4102466 -1.7707402 0.57738227 0.8747102 3.6829746 3.3139362	2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate is the 5-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxylic acid group of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid. It is a conjugate base of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid. It is a tautomer of a 2,6-dioxo-6-phenylhexa-3-enoate(1-).
50900414	4.6441646 5.215345 -2.2506835 -2.4850056 -6.233107 -1.9060307 -7.241072 -1.65875 0.5489868 5.2261496 7.206987 -6.414877 0.10666901 11.591061 3.1941636 -0.5654148 7.9716864 -0.72208834 -8.29554 4.680282 -3.7885425 -7.5877028 -8.3808775 0.648967 -7.2659955 0.87743133 -2.1107807 12.089095 -1.3861536 -5.61586 2.8746328 -0.9928674 -1.0687032 5.8995323 9.085185 0.42809516 -0.54130036 3.0706515 -2.4952195 -0.38061535 -4.2751007 2.3630705 10.251838 -3.3222113 -0.38214067 -3.9076874 2.9659116 -2.7698038 -3.7406669 3.627386 6.9217515 -4.416114 2.1545208 1.3529276 -0.4619854 6.8646092 -1.1377771 4.2948036 -1.9603112 -0.70974874 4.680673 -7.1155267 -3.701949 10.590493 -2.0543258 -1.5555074 2.2754211 4.5788116 0.7006849 -2.2106593 -3.4938352 1.3050187 -4.1898975 -1.6811274 3.4332948 -2.6131618 -0.8440753 11.741454 4.407873 7.0438375 -2.800219 -1.0455464 0.9769724 7.164586 1.6268203 -5.5336127 2.690804 -5.5451136 12.716181 -4.2195773 1.6678444 -2.5350237 -3.6529377 1.2467501 -2.5282986 6.8485494 -0.3118816 2.2169812 -5.5967145 -1.0393673 0.15483218 -8.944667 -6.4573174 0.5711112 5.6230903 3.2330267 -2.1761374 -7.5094256 -3.8280127 5.560569 -4.50373 1.3304621 0.7602356 -1.5447204 7.836294 -2.3785052 -0.8393849 -2.084885 4.4948535 6.872922 0.2988079 2.1503217 -4.1888 -1.131267 7.1760316 -9.604288 8.343531 3.5775106 -1.3222588 5.139467 2.2476892 1.3078392 -9.431392 2.0483184 8.248046 2.8426838 2.6257722 2.0482354 6.440358 6.4935126 -3.0736215 0.30960795 -0.28809378 3.2046647 0.7403587 -5.260981 -6.151215 3.8098462 -2.317099 -1.3047009 -3.434617 -1.6973664 -7.300151 3.5229614 3.32726 -1.839032 3.0369759 3.8981967 3.0656052 -3.926532 -1.2873704 1.4332217 -4.692148 -3.7590952 -5.478647 -0.6001444 8.501664 2.5790532 -4.296895 -4.222435 -0.5467218 3.5564275 0.70370317 -1.2121458 -3.212238 -2.0369034 -1.3442042 3.836126 -3.4510438 1.4461218 -2.712142 2.6656957 -7.373781 -0.17597334 3.226548 0.39880133 -4.466506 4.1284127 0.18967506 1.5112281 5.580051 3.1836205 2.8900955 -3.9177852 2.3148053 -1.0579787 6.3451934 -2.244739 2.3551905 1.8426498 2.3797529 -0.14319514 2.4960093 7.3558607 2.676659 3.830714 5.124088 -2.8309464 2.6221814 4.4705896 0.9222102 -0.40291864 -3.15489 -3.9203043 2.407916 1.1067668 0.062116712 -1.1891873 -0.43388146 3.0080533 5.3236203 -7.592915 -3.0077755 -0.98712134 -1.8605901 -5.9194856 0.7225122 -0.39909375 1.8893163 2.7200909 -0.043447375 2.4232595 5.767952 -3.410247 3.8560822 1.8615097 0.6498096 1.0193844 -1.4380264 -7.603972 -4.951382 -2.208673 -6.186474 2.0402021 -4.2864413 -2.9860773 1.6153886 2.5108137 -5.4904017 -4.9990153 2.6544929 2.2996356 0.8603006 1.0710386 -0.5521265 4.4869413 3.2164116 -2.3901079 1.7444059 -1.6555034 -6.658135 1.0216743 -4.7148886 2.44695 -3.9672966 -3.6254122 1.5604047 -0.7840995 3.5614526 1.3989263 1.7173982 -2.327375 -4.0431294 8.978193 8.398798 -2.577127 1.5481236 4.263499 -2.27667 -4.168012 -9.855452 -4.3977447 -3.2365518 5.3129535 2.834007 -5.222066 -9.156469 0.43555313 6.5357656 2.6912034 3.3719559 0.8507659 11.098106 0.79558384 -2.4152179 -9.878708 1.8705468 -3.1395702 -0.6847395 5.8291044	(-)-(4S,5S,8R,10R,20S)-8,18-dihydroxy-12-oxo-abieta-9(11),13-dien-20-aldehyde 8,18,20-acetal is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a bridged compound and a cyclic terpene ketone.
5403	-1.2202485 0.013771191 0.49738973 -3.5190117 -1.2636573 -3.0536923 -2.3649786 2.0063155 -3.1929138 2.1912882 6.6522264 -4.3107414 1.5677006 5.4039526 4.6948442 -0.13197093 4.951979 -0.53332686 -8.620136 2.3985796 -3.8307164 -5.624082 1.1107302 -5.764907 -1.4834408 -0.009385437 2.057209 6.665251 -3.500982 -2.137056 0.58515745 -1.415672 1.6780238 5.9103513 1.0477055 4.9504128 2.0684028 1.4889605 -1.742955 0.24361522 -2.3223531 -0.19137824 -0.6708952 -4.9521675 0.7381621 -0.834152 6.3053536 -2.2009432 0.7643148 7.764688 4.5422153 1.2867894 2.6667538 0.60680366 0.5101856 4.265097 -1.37379 -0.13926667 -0.54243845 -1.9611564 -0.4718448 -3.5001333 2.5163362 3.1274946 0.8209822 -2.7803211 2.6195965 -0.30841348 -0.9814923 2.5758219 1.9223882 3.8660195 -3.2890038 3.128191 -1.9219897 -0.88195735 -4.433852 4.4129133 5.124829 4.101426 -0.80929565 -0.21948233 0.25374034 1.4421831 1.698571 -2.6643202 1.8758428 -0.80599535 8.084761 -1.4170551 -1.5519178 -4.753223 0.33508927 2.2797272 1.621281 3.2927876 1.6232277 3.0010443 -2.3074799 2.2916906 2.2236924 -3.1546872 -2.8520377 -1.8953488 2.1068854 -0.11687773 -4.2351265 0.18098648 2.1325078 2.190532 -4.7725596 -5.038178 -4.2116485 -1.5722895 1.905629 -1.958268 0.4833043 -0.27233732 -0.29436004 4.590282 0.9936831 -0.314207 -1.8426088 -1.7126573 3.109304 -5.1986747 3.5913146 5.1741123 -2.5051198 3.3469043 2.5102499 -1.1435846 -5.5940337 -0.5465013 3.9489412 0.8833784 -2.7908177 0.08492784 4.9356203 2.5981581 -6.013969 -2.8587997 -0.8407108 3.2247884 7.471068 -9.10306 -1.908705 1.451561 -5.710952 1.9092437 3.591776 -2.7233903 -9.506421 4.1843324 -1.3752556 1.6935103 2.3198597 1.8930315 1.0401044 -5.227432 -0.4983867 -0.02700857 -2.358776 -3.7235608 3.201191 0.3722102 6.314785 4.173146 -0.5300491 -3.7071366 0.16488174 2.8624046 2.8869946 -1.9504833 1.1110337 -2.3613796 5.0256433 3.415006 -4.4742045 0.38470405 3.7041006 -2.1066148 -4.602618 0.6330837 2.5335307 -0.6499813 -2.5367866 1.7077655 -0.33692348 2.5555031 2.187346 0.4905553 0.419388 -1.1884497 -0.81165683 1.3155885 1.7531629 -2.3819437 0.4454822 -0.8131914 1.1004189 -3.6915512 2.7658978 1.1437067 -2.9383216 -1.4950162 -2.4645574 -1.362233 2.5932593 0.8113194 2.3929222 3.8828673 -0.60729307 0.5218532 1.8691845 2.0192595 -1.9896932 3.7835507 0.70348877 -0.0926482 2.4881973 -3.7306695 -2.7728024 -0.77237785 -6.4337087 -1.2061399 2.8508239 -0.3420842 -0.62150794 -0.7553636 1.5734515 6.4693303 0.8446569 -2.0933917 -0.42500234 -0.0066147884 -0.5786684 1.233418 1.0866588 -3.2967703 1.2929034 0.9179882 1.0003695 -2.3407073 2.6798 1.2343967 -0.17668575 -0.84509015 -2.4684334 2.338949 1.4470191 7.026637 3.0268795 2.3075855 -4.3554673 -1.7469703 1.4677898 -2.7494135 0.9871843 -0.9224951 0.21211435 -0.88276815 -3.1606946 0.036498725 -3.7356014 0.593946 2.2490234 0.9608124 3.1791012 1.758883 1.536979 -2.964214 -1.68936 4.6931844 6.839305 -2.8097544 -0.2609142 3.175584 1.6017792 0.18712635 -6.165337 -3.3153195 -4.7467165 3.1978903 6.332336 -2.0492756 -0.144316 0.52229315 6.233364 1.7698922 3.1547008 0.5258238 6.128795 -3.8708484 -0.89296925 -6.786653 0.6081286 1.8164634 1.2951661 0.9742848	Terbutaline is a member of the class of phenylethanolamines that is catechol substuted at position 5 by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anti-asthmatic drug, a bronchodilator agent, a sympathomimetic agent, a tocolytic agent and a hypoglycemic agent. It is a member of phenylethanolamines and a member of resorcinols.
129851010	1.5415454 3.3120239 -0.8908172 -4.55748 -0.3156576 -3.3606603 -2.1441882 5.4118943 -3.095019 2.4899657 6.7630644 -8.482825 3.0068035 5.668437 1.9807757 -3.3719747 4.910195 2.421926 -10.321054 1.124593 -4.459275 -6.317068 0.7649015 -9.398734 -0.6434058 2.9072475 1.7357781 9.763942 -5.318204 -3.9293451 -0.39506593 -3.8705645 2.742242 5.3413982 4.06557 6.996008 -0.9350089 8.070137 -1.2704767 4.701767 -1.7837476 -5.2199388 0.5163633 -5.6945677 -4.786082 0.5723897 3.5244966 -1.010068 0.9367227 6.176742 5.637231 1.0652704 5.151002 6.052569 1.5398983 -1.3910298 -2.536287 -3.9288332 -0.951192 -1.4223838 -2.0105996 -6.6151094 -0.10527969 7.0038133 1.1935712 0.037788123 0.08641489 2.2887614 1.6870947 -0.025857627 2.2949905 -0.9240256 -3.5790536 1.9020008 -1.9636818 -1.7751726 -3.94508 6.9860616 5.9360833 5.377433 -2.7875948 -4.4447265 0.5593393 3.6851263 1.0642486 -1.1943903 0.41704485 0.15173997 9.157883 -4.76926 -0.5234191 2.7889779 3.3175092 -0.25807503 0.4294752 1.4975133 2.39081 0.8199292 -0.6468959 2.9017744 3.161949 -3.5138252 -7.45051 -2.6297026 -2.9399297 2.5327945 0.9356066 -1.8188411 3.9487183 1.6773912 -4.755321 2.2847116 -6.2975483 -2.0504124 2.0325933 -2.213237 1.2249881 1.3501427 3.4509122 8.670052 7.8125496 1.9021108 -5.2950335 -2.530004 4.8159657 -10.472138 6.668505 5.483718 -1.003281 3.982708 7.806868 -2.9132688 -6.837081 1.7363344 7.723277 1.0583237 1.4612347 -0.31567648 10.227794 4.984328 -4.8551316 -0.16406222 -2.7978315 5.6119375 8.313019 -11.233544 -3.526602 5.429434 -6.996897 1.1378026 4.877964 -1.0819507 -12.183372 1.9751154 -3.9173863 2.5935895 6.2367253 5.94594 7.2451525 -4.0897064 -8.021837 3.0948343 -3.138405 -6.0573545 7.314283 -1.3387394 6.345268 7.3411365 -2.9104803 1.344905 0.7917899 6.4618516 2.9887245 -0.4884472 -1.413467 -0.635573 8.501399 3.587546 -6.5418434 -5.4433947 4.2600565 -1.0309594 -6.5225153 -1.5754106 5.907344 -0.16950269 -5.087924 1.9343007 2.0909228 5.290627 4.4432364 7.3364844 -0.28822395 -0.21312013 -3.3675325 0.65258783 0.96145326 0.639032 1.761407 -0.33646622 -3.70051 -4.532924 3.614504 2.919511 -0.5491035 -2.9364371 0.16811356 -0.5914915 4.039825 2.2772563 -2.9137955 3.293174 3.917312 -5.3011007 1.6274111 -2.6194034 -3.1478915 -0.26550937 4.740039 -3.9964113 -1.5383596 2.1225457 -6.034846 3.4419136 -11.355871 1.3472885 1.4705533 -1.9572983 -2.982646 -0.2884124 2.424439 4.314529 -1.8372078 -4.2490187 -0.09708905 0.16293621 4.252127 -0.82496125 -1.1405333 -0.3137216 -0.06347452 -3.8734813 0.059257925 -1.3279058 2.6906648 1.0063514 1.9662613 0.28989363 -2.5504842 5.026747 3.4559093 2.405263 0.43198586 0.5769754 -1.3527163 -3.1627426 5.5740814 -5.9061236 -2.0983002 -5.48492 1.3597229 -7.361532 -2.792357 -1.0500774 -1.6204618 1.5558734 1.6673713 -2.7368164 3.721571 0.93283546 -0.8790319 -2.3967812 2.7791915 6.7650623 2.8435543 2.490507 0.64341545 2.0695398 3.67716 -2.8645506 -8.861538 -2.0570748 -5.34127 1.7048563 7.0041556 -1.2864662 2.7514098 -0.36828992 6.7089124 2.4392943 5.274393 2.2220254 5.869596 -0.9009892 1.885693 -5.3587246 4.300253 0.105489925 2.5439641 3.7146077	2,4-dihydroxy-3-methyl-6-(2-oxoundecyl)benzaldehyde is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3 and 6 have been replaced by a methyl and 2-oxoundecyl groups, respectively. It has a role as an Aspergillus metabolite. It is a dihydroxybenzaldehyde and a ketone.
5311017	-2.4220586 4.5709567 -1.6436809 -3.0211828 0.4667143 -4.7270346 -5.109892 2.208777 -7.0034356 3.1931946 4.251499 -3.827225 1.6173525 4.4009967 4.0552225 -2.762119 0.45804065 0.21875608 -6.370503 3.487006 -5.4105597 0.39878917 -0.56824875 -5.3939137 0.036267668 -0.29375997 -1.657667 5.3313417 -0.45503157 -5.587736 -1.3841128 -1.4311372 -0.33382183 1.4812672 0.4833178 3.359627 2.4091434 2.0913951 -0.16702858 0.46030727 -3.0465994 1.065117 3.2692013 -3.6723697 -3.9710724 -2.8900702 6.232883 -3.2318256 -0.8438016 2.3341827 6.0674767 0.00086027384 2.502031 1.819946 -2.0914903 -1.8477266 -0.5139786 -4.81986 -4.8618593 0.086326994 -2.3877263 -0.17270064 0.70881754 4.2741404 -1.1095572 3.5618405 -1.8076209 -2.011681 -1.3262064 1.5102657 -2.4521165 3.8012812 -3.2535603 1.4449015 -1.6949164 -0.28682813 -1.0401429 4.3838525 2.7284403 5.584663 2.0242066 -0.35191527 1.9782546 0.63681763 -1.7559094 -1.213418 4.4530525 -2.6712534 6.193217 -0.915505 -0.31396544 -5.25775 -0.76835555 -0.3427271 0.65399015 1.1751345 -2.003357 0.65410393 -5.336098 -0.56083125 -2.2304947 -2.1409602 -2.3257146 -2.2613811 2.0372314 1.4392879 1.3462744 -3.6091082 0.72852784 0.955377 -2.2553608 -5.280606 -6.432345 -3.2410796 3.3113608 -2.6041431 4.086626 2.888002 -0.8231088 4.0794244 0.45284724 0.104969144 -3.9342875 0.9187344 6.9283214 -7.300354 2.9288425 6.353976 2.3294911 -0.42952687 7.8822203 -0.52253175 -7.036107 2.466448 3.0347517 2.1511602 -2.9334304 -5.3542995 0.41690397 0.78417826 -3.0433648 1.3571281 -0.15148142 2.9609854 8.73965 -6.302364 0.6514638 0.4160757 -5.3292084 2.2505808 8.438079 -7.2016807 -10.24392 2.7447457 -1.8862875 -1.4924893 1.0465066 -0.564937 1.556973 -6.9377112 -0.99008846 -0.67375207 -4.0112367 -2.6944208 3.3277636 -1.6223207 9.854092 3.8151302 -1.5665381 -1.3673531 -0.63487995 -0.8134833 4.932275 1.4070024 3.4234197 -5.5859556 4.86979 -0.20325094 -9.023021 -3.274727 8.05529 0.59174156 -4.193663 0.021680392 4.085589 1.8527232 -6.465832 4.6182766 -2.7148674 0.70500135 6.2637396 -1.0537925 -0.91896194 -3.8428435 -2.6286743 -2.8650067 2.3943496 1.7660152 -0.07583519 0.4748444 1.175635 -8.0327215 1.2279307 1.3895359 1.1241386 -0.1329641 1.5248022 -1.5759293 4.1246395 2.5269835 -0.656805 6.1582656 2.6847672 1.1511682 4.079044 1.5642896 -3.9590204 4.078686 -0.16857597 -2.4179244 1.5290384 -8.044605 -4.47197 -2.364449 -7.206422 1.3765243 5.8001785 -1.6900785 -1.0331974 -1.3819674 2.2976892 8.114693 1.5524869 -1.578764 -0.6269773 0.59180766 -3.368691 -0.36662477 1.3083954 -0.044164598 -0.8115254 -2.7489917 -1.2893544 0.27097315 -1.9559392 -2.3956766 1.7751199 -0.9391717 -5.7622957 2.498777 1.3487843 4.969207 3.9501061 -0.60807204 -3.3380048 -0.17630213 3.8670237 -3.259101 0.13896957 -4.7699647 -0.5673495 -0.6629364 -5.3091016 2.2377613 -4.331415 -0.8528242 -1.3445735 0.4490277 1.5331287 5.0757713 0.34610698 -2.318763 0.8562398 6.2492304 9.842206 -5.208297 2.3490992 5.409008 0.15610361 -2.0828302 -6.4963684 -6.6654987 -5.35792 7.4654174 4.047077 -0.75835884 5.328814 -0.6252106 4.0145917 0.028715178 2.7911103 1.6832898 4.656108 -3.0827632 1.6292675 -4.075494 1.5338179 1.9743578 0.31015038 2.8944058	Benzphetamine is dextroamphetamine in which the the hydrogens attached to the amino group are substituted by a methyl and a benzyl group. A sympathomimetic agent with properties similar to dextroamphetamine, it is used as its hydrochloride salt in the treatment of obesity. It has a role as a sympathomimetic agent, a dopamine uptake inhibitor, an appetite depressant and an adrenergic uptake inhibitor. It is a tertiary amine and a member of amphetamines.
6811	-1.4215187 3.9153836 -2.1996071 -1.1536621 -0.6237355 -3.3180084 -3.4982724 1.9738258 -0.35793608 0.064554214 1.6426802 -2.4752693 0.26413074 4.577796 0.9613679 -2.175264 2.0588048 2.144608 -4.9367785 1.2081244 -1.3419535 -1.7160192 -1.4998817 -1.9024534 -0.14645329 -0.7507137 -1.0163437 3.808958 0.0067070127 -2.7890844 -0.17739849 -1.5886734 1.6443826 1.5349095 0.9785517 3.015183 1.3360496 0.06924312 0.11931425 -0.8195511 -0.62006325 0.7569605 1.8416717 -3.1135533 -1.1105543 -2.7562973 3.0209212 -1.5280612 -0.008884206 0.5718106 3.708796 0.299668 1.803353 2.2879696 -1.628298 -0.047745373 -2.2638936 -3.377578 -1.3123773 0.42494628 -0.47218576 0.5723927 -1.6043198 0.06773931 -0.8841375 2.0303032 0.90261054 1.3258349 -1.547401 2.9149318 0.5275842 0.2984081 0.49200445 0.0033227205 0.18815991 -1.4574516 -2.8739269 4.5163846 4.307302 5.227385 0.54071414 -2.0472984 2.3359559 1.288012 -1.1746033 -1.0829235 1.2449961 -2.3873334 4.3437223 -1.949085 -0.9629642 -3.0023856 -0.7836957 -0.30431673 -0.74304616 0.465957 0.7101214 0.17345512 -2.5029125 -0.6618612 -2.2381673 -2.521291 -3.407198 -1.2340084 2.539181 0.85217273 -0.08710796 -1.7738674 0.97953016 -0.22487587 -1.1987221 -2.5636516 -1.0494128 -1.2695178 3.336145 -0.90465826 1.0462141 -0.29172096 1.6015116 3.0977843 0.7572038 -0.44734788 -2.8423667 -0.9358649 4.5156784 -3.427969 3.223951 2.2639067 0.23603188 0.6860987 2.3189259 0.39370295 -3.9083076 0.5117556 4.8410144 2.6405222 -0.56341237 -2.0529277 -0.24287087 3.5483344 -0.510804 -0.91228867 -1.0712978 2.6113448 3.8565855 -2.016048 -1.3970243 0.74745446 -2.9418259 -1.0952632 5.346168 -3.1196792 -7.611923 1.3340762 -0.31301704 -1.0611227 2.4388752 -0.9499495 -1.2660996 -3.9168072 0.2615023 0.92880934 -2.6053975 -1.7777209 2.3714428 -0.6809776 5.84351 1.6507722 -2.268133 -2.9564264 -0.85179996 -0.33451504 3.7910066 -1.3205795 0.68510795 -1.988412 2.230738 0.24816641 -1.5738058 1.9277972 2.3356268 -0.4357929 -4.2363234 -1.9439273 0.40980506 0.08746322 -4.1161203 2.861347 0.36777687 -0.78241384 2.7916083 -0.57529277 0.39218622 -0.5545131 -3.0142386 -2.302613 2.5502672 -1.1263539 -0.4269031 0.30671585 -0.05029627 -5.83917 0.025930047 2.3450868 1.1221335 1.7339594 0.14715782 -3.027072 3.7815347 0.117026895 0.6137663 4.0449677 1.7986704 0.24433929 1.6752607 0.44562733 -0.13055506 1.1153039 -0.3571496 -0.91889364 1.1401278 -4.839959 -2.673581 -0.8075663 -2.963735 -0.2578856 3.8657215 -2.5979474 1.4669931 -2.1366546 1.1322638 3.7703633 3.8244016 -0.97089356 -0.6798387 -0.6133433 -0.95413625 0.11193839 0.44887275 -1.385528 -1.4390203 -4.499493 -4.5791183 0.42493 0.22123456 -2.5949252 2.8207633 -0.124485396 -2.8050342 -0.21518373 2.6160123 4.031684 1.8015691 -0.6901212 -1.3625927 -0.4146323 2.8277571 -1.490628 0.16199744 -3.855861 -0.26912698 -2.4068995 -2.2993767 1.6845267 -3.3129144 -1.2441046 -0.2645926 1.0320396 0.044001117 2.182496 1.187334 -1.0048178 0.7552238 5.307789 5.025474 -1.5163506 1.9644679 2.4206135 -0.21434696 -1.2718439 -5.714702 -4.023864 -2.2686708 5.329107 2.3321145 -1.7641609 -0.15692589 -0.50338024 3.8545377 0.20019048 -0.18546166 1.2645934 3.9078412 -1.7399402 1.8392127 -3.0017242 2.6715646 -0.34718448 -0.2591897 3.5034795	Phthalic anhydride is the cyclic dicarboxylic anhydride that is the anhydride of phthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a member of 2-benzofurans.
56927906	-1.8158909 2.7839904 1.3043249 -5.1934757 1.3662148 -5.817141 -1.6615772 2.8273337 -1.7768841 1.96199 6.5840006 -5.2884164 0.670497 1.7701305 2.622528 -0.55219287 1.5814017 0.22712481 -8.719882 3.498029 -5.098581 -6.266752 -1.2942636 -5.977182 1.4981413 0.7626905 3.437656 4.9319453 -1.9314473 -2.6901271 0.6202121 -3.8426285 2.005503 3.8284059 1.8455588 4.124682 0.59178305 3.1359632 1.1025785 2.0681694 -2.1405928 -2.2169046 -1.195298 -3.656534 -2.0020995 -0.2922305 4.506648 -0.052654266 -0.7237969 7.5915165 5.35513 1.4687779 3.3439598 2.5205214 0.41901076 0.31125408 -1.5680592 -0.6831186 -2.7810075 -1.8851326 -1.0743402 -2.883834 2.7839057 1.222499 -2.3220365 0.6228945 2.0864449 1.3975961 -1.690639 3.7464533 0.8509272 0.8298512 -2.0423615 0.530828 -3.2201073 -1.8717893 -4.774634 3.7794633 4.1971254 5.484094 -2.487984 -4.4630857 -1.5345311 0.94645196 2.0011852 -2.5210555 1.2913682 1.0665613 5.979382 0.48579556 -0.43473873 -2.171787 -0.95103234 1.7861496 0.35928732 1.7632512 0.98345935 0.98636544 -4.8300266 -0.13785234 2.320693 -2.055193 -6.6052046 -3.0210662 3.502322 -1.3110265 -1.2456609 -0.7655047 1.1487011 -0.5898483 -4.2914553 -3.4679399 -2.6762004 0.07105167 5.2804594 -3.334717 1.2140611 0.15544693 1.2362872 5.3989577 3.1164846 0.21130207 -5.7349143 -1.9683195 4.5489273 -4.419315 5.0894403 5.247551 -2.5792537 2.6161156 4.2398195 1.8842789 -6.5536265 3.0491447 6.0778136 2.0572965 -1.9246383 -3.75576 7.803825 3.5176096 -2.6558201 -1.9425696 1.2316842 5.6331015 8.078573 -7.1684527 -0.9137163 3.477833 -6.869304 1.1927963 5.750573 -0.20935383 -9.648332 2.0295804 -2.0037758 1.7781049 6.7182803 2.6667979 2.0022225 -4.351085 -4.7871976 -0.22697815 -2.0660102 -3.8856895 5.575908 -4.740403 10.267656 3.1441195 -3.6438441 -1.498102 -1.091529 2.696315 4.99061 -2.706029 0.7403116 -1.2144918 6.768171 3.2109404 -5.3605747 -2.8731833 4.315254 -2.3646138 -5.515241 -0.045727037 3.987343 -1.4560609 -2.4526348 1.1329994 0.8374746 2.9138246 5.118301 3.333487 0.0049852394 -1.0523701 -5.985787 1.3010242 2.1443021 -0.4574773 0.72027075 -0.9158033 -0.90711313 -6.090329 3.0032644 3.6789753 -0.51110876 -1.8446813 0.98739594 0.30957067 4.1751585 2.9193597 -0.81587005 3.5589604 -0.1798777 -1.289358 1.2318573 1.1939871 -4.110424 2.5152512 2.0198183 -2.662898 1.6208433 -0.66399395 -2.9624238 2.126576 -5.648955 -0.5207176 2.0182123 -0.026302837 -1.374331 0.43041238 1.1311002 4.515358 -2.5971398 -0.8156947 -0.80300224 0.5489101 -0.04333043 0.13699666 -0.4689404 -0.9031178 2.5017405 -2.1281722 -1.7204955 -1.8993076 3.7251806 -1.6589266 -0.6892601 -0.2778263 -2.127982 4.5171876 2.708574 4.5223446 1.5474703 2.0342648 -2.8376245 -2.1679769 3.2425103 -7.3532176 2.1169112 -1.4329432 0.20678423 -5.445874 -1.4425163 1.095789 -1.5564058 0.11798875 2.6749318 3.3611066 4.5137053 1.0990608 1.5851111 0.5346464 0.24124978 6.0437403 7.391066 -1.5128912 2.3171108 2.2463725 0.49270976 -0.33538246 -5.3988695 -3.0108511 -4.017141 2.6814299 6.794149 -3.764957 1.7912947 1.0486737 5.4454308 0.15626764 4.6086044 -0.16258085 5.0575995 -2.121293 0.5392516 -5.4545536 1.6410538 -0.6888869 4.3866367 2.3374045	Benserazide(1+) is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of a benserazide.
44123337	11.063433 20.549032 5.549098 -7.7584105 4.5882587 -21.499926 -5.5566096 15.305486 4.5353627 14.034161 16.95478 -12.515502 -2.7200108 9.149469 4.343373 -9.214051 8.332456 -1.3730303 -27.69936 13.354452 -21.828285 -16.26763 -21.698252 -14.2397375 -18.016483 6.690164 5.027757 18.517092 -7.2643223 -14.2912855 -0.20852649 0.097578034 1.8851615 15.579155 20.66435 5.223343 4.76009 16.447222 -0.25931165 3.9946291 -16.034811 1.2409112 0.3974345 -6.2665596 -14.915441 1.7515628 9.747973 -2.1208444 -6.1935964 6.296114 22.96805 -2.0570455 11.640501 8.364299 17.385656 -2.192282 3.7819548 -0.13814962 -10.524204 -10.661156 7.941159 -11.146326 7.578441 12.543118 -3.5435698 0.29817906 7.0515547 2.4337819 5.937083 0.89008594 -0.43912482 8.890927 -18.223911 5.251758 -0.7961974 0.20550302 -17.934576 9.441715 6.8646994 6.6883726 -10.190624 -11.965978 -2.3428116 8.654932 4.4401717 -4.983061 12.936863 6.5472517 18.304464 -9.380748 -3.4025886 -2.5957267 3.4851189 5.3375936 -9.884805 3.2506416 13.140326 -3.2588487 3.145668 3.0659041 9.500946 4.7631497 -12.518378 -1.3807139 0.266648 -3.2981877 -2.5064216 -4.24791 4.719424 22.217995 -18.493528 -4.850388 -7.671812 -0.4868133 17.493496 -2.162729 -2.4791932 -1.2535657 14.898867 13.136967 16.387585 -2.7097204 -25.151112 -1.5167917 12.489549 -23.026106 29.401213 14.333102 -1.402957 21.312805 12.332765 2.3719363 -20.571192 19.94758 25.883621 2.6400635 9.886448 -0.105511285 25.02597 16.587822 0.05967678 -6.56763 4.5745053 17.751286 24.1987 -19.79729 -5.3356385 27.841349 -20.066086 3.717508 12.461824 2.1846106 -20.712015 1.0041323 -3.9788704 2.695662 17.5845 18.866827 20.835724 -10.982177 -13.416736 1.7166116 -22.912464 -10.833281 4.7252817 -14.921366 27.823807 11.103151 -17.155289 -2.9096105 3.8170397 9.41589 11.95504 -7.9147778 0.8030036 -7.076884 18.586931 10.489684 1.4610437 -3.5059304 2.5282862 0.41847935 -7.305739 -1.7845753 11.402363 -0.7073002 -0.82871634 -3.687879 1.8237823 -0.49620602 15.782617 12.807457 5.3915234 -4.472066 -9.202241 4.9983535 2.7061648 -4.8147416 -3.3358 -0.5734764 -6.382176 -10.421551 11.445535 19.201174 3.7101054 7.005801 3.5524333 -1.7079637 11.946824 16.942225 3.6389792 1.412888 -2.0190413 5.3232026 0.9834977 11.053273 -3.5528686 4.066622 10.505821 1.7087845 0.49639633 -10.109088 -8.999504 4.5726542 -13.162137 -12.613887 -3.7914271 -0.9793159 0.330743 -1.4531971 -4.9481297 10.855114 -3.6426668 -5.3608503 2.4183197 4.0078664 16.348137 -3.9772165 0.058040936 -5.8048906 6.317667 -1.757623 -3.892802 -6.5824137 9.322694 -1.5741225 4.377778 -4.05074 -4.008794 -2.373814 14.26035 7.9735665 8.123375 0.19157097 -3.7233155 11.088163 5.3312483 -20.326408 -3.5159645 -4.713071 -4.2897625 -5.776142 -3.654777 -2.6230345 3.8919408 -5.739762 4.4754643 3.66103 11.725605 -3.843334 -0.10004968 7.162157 13.233325 -0.018328786 24.23631 0.8155444 -2.1351552 -15.296166 -2.2900252 1.5988231 0.98614305 -9.73372 -10.12977 0.18460925 12.036499 -12.511272 -2.692231 -9.3198 8.3765545 -4.464015 16.234863 -0.41499308 15.530834 -5.240181 3.1484764 -18.156912 -3.610654 7.9344044 4.352929 8.91187	Cyclohexane-1-carbonyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohexane-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a cyclohexane-1-carbonyl-CoA.
121596225	7.384204 3.817335 -1.0441844 -1.7469487 -2.314498 -7.844664 -5.4170246 0.078169465 3.2726943 8.613599 8.892621 -5.5955663 -3.4962056 9.803345 3.4912972 -0.41612735 9.863113 -2.7178583 -9.964592 7.7886496 -8.273109 -7.93568 -8.242835 -1.3253278 -9.282739 1.0686302 1.0153043 14.961698 -2.4335952 -4.29825 0.42906487 2.9724102 -2.2134864 6.895807 11.023381 -1.0187893 -2.2416618 5.306454 -4.430335 -1.6749151 -6.415509 2.5493474 12.118098 2.233202 -1.1402049 -1.9811971 5.112566 -3.211898 -3.877952 6.908651 5.5064793 -4.1465635 6.920145 -0.88306046 1.6035742 8.076703 -2.1329648 7.6689887 -3.3669457 -0.3443573 7.486409 -6.371348 -3.6300187 9.6615925 -5.779031 -2.5807781 2.0404687 4.0552087 3.846829 -3.9679165 -5.408011 0.9498179 -3.3549473 -0.25132114 3.6731517 -7.042114 -4.6916385 10.886713 5.313522 5.436557 -2.83572 -2.9595501 -1.8677554 7.701642 1.8844006 -7.6651783 3.0027072 -3.3488955 11.738448 -4.2993894 5.916161 -1.7599636 -6.1870556 3.409961 -2.913641 4.247924 1.2871279 -0.97122586 -3.8822405 -0.9913681 -1.0116248 -7.8612394 -9.568964 2.3799586 7.6887527 4.521894 -8.58791 -9.948784 -5.6433854 7.943865 -11.899749 3.825552 8.628232 -0.60480964 8.613394 -5.9156246 -0.059371352 -0.23424083 5.080928 9.3654175 4.5927353 3.147248 -5.4760423 -5.3060503 8.279739 -10.361164 10.479806 2.2080774 -4.552626 7.8249784 2.4498246 1.0450199 -8.363573 4.0757904 6.7681265 2.2657063 9.639885 2.1186075 6.795585 7.816569 -7.0357547 0.9535749 1.2241082 3.1164658 2.715684 -1.6152794 -6.940715 8.11942 -3.949352 0.072073445 -1.7518046 -1.373569 -1.9967932 -0.6745943 5.412983 -0.86703944 5.6823926 3.2539415 6.5995803 -2.797461 -8.009978 1.2968781 -8.413784 -0.83380014 -11.454254 -3.5771403 10.160178 1.2448406 -6.188873 -3.1907892 1.3735812 3.919792 2.444049 0.85466975 -3.3589013 -1.3204453 0.95812666 10.051805 -1.0651677 3.1940932 -3.7156825 9.30519 -7.212056 0.5060395 4.9316797 0.6497287 0.35884023 -2.1650896 3.0963256 2.9868422 8.395469 7.8443947 5.5983543 -4.845484 1.815382 1.6062384 6.8891034 0.083106786 1.6518166 3.6742635 3.3904448 -0.82792574 7.693652 7.9917393 6.379545 7.2221146 2.1503642 1.1383293 1.6380696 8.558141 -1.7766229 -2.4776976 -7.304829 -5.046612 1.9910918 3.2314835 1.9160936 -6.5588117 -3.3944576 0.5036154 4.1647863 -6.3299413 -4.402492 0.81411266 3.4049206 -8.904302 -3.8831353 1.5269892 1.0330868 7.0399885 -1.7185929 -0.12190367 5.2834344 2.089792 1.1555402 3.6891665 5.017176 1.5658208 -2.2889757 -7.793545 -5.3245697 -3.2966778 -3.607081 2.1234825 -5.6971107 0.2211503 1.3461382 4.126097 -2.7960641 -5.5362005 1.3029187 1.4903121 -0.9115144 2.6878874 -1.2775965 8.400701 4.5966563 -6.3710213 1.1809621 1.7424055 -5.741884 2.0628238 -2.910312 -0.21711162 -5.3876123 -6.4957066 0.29735568 -1.254987 5.7587132 1.7895718 -2.0988107 -2.4320717 -3.9269483 7.6815257 10.199709 -0.9222443 -1.2119637 -4.9226713 -0.7115181 -7.6290836 -8.214947 -5.6958203 0.2683026 1.9582856 2.0176537 -10.106627 -9.6718645 -3.3892655 11.384998 4.406722 4.00776 -3.873153 13.209248 0.07522825 -2.7877264 -10.575797 0.31534117 -3.3390045 3.439738 5.5827165	(3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate.
5280745	4.6753416 10.629521 1.1842633 -7.507025 -2.4862142 -7.776135 -5.9874287 4.420778 -8.701485 6.890706 9.139479 -7.8560176 3.225092 3.644197 2.2793615 -5.0978403 5.163604 4.454475 -14.790789 5.125274 -4.3263383 -6.1003323 -2.3860457 -10.74337 -6.971235 5.731691 6.5058346 12.088589 -6.394161 -7.198451 -0.64129555 -3.7926648 -3.3911362 6.0151844 13.680892 8.175334 -0.62821317 7.172166 -1.5311668 4.737631 0.5884199 -5.874254 -0.18627523 0.6533422 -8.796502 4.2845063 -1.2182193 2.4525955 -2.8338392 3.3759184 6.7462792 5.768981 4.958572 5.1541586 0.8862102 -4.5311747 -2.050296 2.0361958 2.5557714 -5.8668375 0.48634356 -8.755228 0.50701475 9.364489 2.054662 0.31904352 3.2090414 -0.33643538 3.9433103 -8.012364 6.4319916 0.40664545 -6.2874193 1.9741331 -2.6824353 1.9176314 -5.767034 8.056514 3.2312896 4.11919 -5.434667 -0.07878472 2.0976946 9.143948 1.7717702 -2.8521454 -2.3102012 -0.28875133 11.194602 -5.03914 3.099497 2.1471238 7.1028285 -1.7099445 -0.7682541 2.0200663 -1.7915 -0.085786566 -1.5677845 3.5216484 5.391593 0.89340734 -7.19182 -3.879634 -4.528925 5.6679506 -3.7681031 4.2948675 4.065279 5.597317 -6.037844 -0.31656373 -10.719782 -5.2581334 -0.3235463 -1.236593 -7.3440714 7.5474157 4.920935 11.301881 11.522666 1.3687848 0.48858505 2.5293012 6.6576824 -15.251836 9.147235 11.645754 -5.8879967 6.2309933 9.737393 -4.2240877 -4.4592924 2.0209463 8.457063 -6.6708703 1.6549977 0.35321486 14.128691 2.1266317 -3.308388 1.4291005 3.769655 6.6734686 9.558361 -15.183243 -5.0131316 8.08068 -7.1711254 -0.9555212 -0.46568257 -3.2030733 -9.931922 4.4614086 0.01999107 -0.44127852 1.0365674 10.043173 13.897642 -1.4635776 -10.7154455 7.1399794 0.19841766 -5.6876903 8.175328 0.66722286 5.7565694 8.934593 -2.3541884 5.193596 -1.2216345 10.4495325 -0.8766625 1.5914775 -3.9288507 2.9204383 13.350096 4.9744105 -7.0281615 -7.613816 2.3733766 0.5229637 -9.941264 -0.38712728 6.187881 4.5191317 -4.644852 -2.321892 4.126132 6.8832674 4.59223 11.9332695 0.995079 -3.6707065 4.042865 6.817428 6.9724646 3.060512 6.3748045 1.4872979 0.80356 2.0505068 1.7783409 0.3873203 3.3366942 -5.0608115 1.1126875 -5.6886454 5.4268365 -2.2080922 0.32236493 3.3079755 6.236627 -8.000209 3.780557 -3.7172425 -1.1827297 -5.286703 7.1932497 -4.3988104 -2.5451393 7.8341365 -4.1762447 5.134652 -14.462116 3.1925654 -8.005045 2.1423726 -3.3518877 7.112119 3.0577872 2.2610765 0.27105743 -3.3946111 3.2757347 -4.102392 5.9519854 -3.5307446 -7.0894675 -8.39703 -4.261935 -2.8603733 1.4689741 -5.6305666 3.1974843 5.965496 -4.2442064 -1.4011024 -5.099086 8.34902 8.408666 2.0461967 0.44638652 3.7693398 2.1805255 -6.634774 9.907801 -2.6185699 -8.8178215 -4.3078785 4.383682 -6.8909245 -3.1712527 -3.775079 2.4687285 4.1761427 10.325736 -2.8321733 7.874868 -3.1800306 -3.9869277 -1.8664254 -0.32291132 1.4539062 2.3209124 12.388666 -1.124035 1.3594785 5.7458467 -4.510528 -8.352292 5.7786055 -3.132019 2.1843274 8.583815 3.8953588 -0.5570437 -0.69084376 8.88727 7.3734856 5.9087276 1.6603389 4.983504 -2.0864193 0.75700516 -2.939466 1.2790678 2.220611 4.8273973 2.699507	20-hydroxy-leukotriene B4 is the 20-hydroxy derivative of leukotriene B4. It has a role as a human metabolite and a mouse metabolite. It derives from a leukotriene B4. It is a conjugate acid of a 20-hydroxy-leukotriene B4(1-).
12310172	6.044597 3.8877027 -0.74101675 -2.2250056 -6.146138 -5.141845 -2.435962 -2.0637255 3.4741292 5.407097 6.5034857 -4.78637 -2.6685467 7.150326 0.7900926 0.590871 13.117197 -0.5234157 -7.5896487 3.8673782 -2.137012 -10.179605 -8.009331 1.4051951 -6.195055 0.8374735 -0.51874834 10.566688 -0.075437196 -4.734713 2.2146757 0.8642733 -0.5490888 6.7623453 9.909794 -0.98746526 -1.8808849 4.575757 -2.5138903 0.10203588 -6.36126 4.2821717 12.117169 -3.5536141 -1.0250376 -1.6078827 -0.123228356 -0.479311 -3.9966373 2.107236 6.3510284 -4.478227 2.5429564 1.2775235 1.4092875 10.941782 -2.5900831 7.808407 -1.121067 -0.77651685 8.437725 -6.6097503 -4.090896 13.683722 -4.546953 -2.762752 4.1280146 4.549824 2.5041761 -1.9298542 -5.3998194 0.30487126 -7.0349107 -1.6757159 4.2463937 -4.3627367 -0.67257166 10.4711895 4.016364 6.183757 -3.4681287 -2.829437 -0.6709222 9.752862 2.5339763 -6.9256988 2.4552295 -3.444266 10.253081 -3.6110868 5.098124 -1.260315 -6.030051 2.594634 -4.5427375 5.5118403 -0.0133754425 2.1750386 -5.51737 -2.1526132 2.7504952 -9.506172 -7.799507 1.1858782 7.06127 5.5751214 -5.813076 -8.100031 -5.3248262 8.331512 -6.5593934 5.1805015 5.183465 -1.0221269 9.133615 -5.069743 -0.65814686 -1.5360045 6.4131613 7.249566 1.1446979 3.0837502 -4.9451504 -2.5373747 9.054059 -9.74567 9.347765 3.2447963 -3.0662494 7.625695 0.05181925 2.044809 -10.392651 4.319558 11.922229 4.069399 4.976457 2.7453845 9.17063 6.5116835 -2.631087 -1.2668529 1.3788527 3.8786197 1.3807793 -5.5819616 -8.036645 5.8532495 -2.2665346 -2.1948652 -4.681649 -0.112471074 -5.597969 2.645633 4.233424 -0.38479176 5.509249 3.0481253 5.1189523 -3.7534122 -5.7552075 0.85613686 -5.3161745 -2.2895641 -9.752122 -1.4987001 13.384113 3.699184 -7.4401464 -5.5967617 0.20218512 5.635757 2.5569963 -0.54386115 -4.076178 -1.9540678 -0.03794992 5.894428 -2.3968565 3.948229 -5.321607 3.166959 -9.230862 0.1658749 3.7969356 0.108502224 -4.3473554 1.8561956 2.8588555 0.6120812 7.655615 4.2700405 4.7507195 -4.960805 3.3886487 1.0095296 8.751565 -1.1648197 1.8016647 3.3064132 1.9729981 2.468086 3.5411105 9.459168 4.058154 3.378765 6.377108 -0.41248 2.8129063 5.830073 0.9317168 -2.1555483 -4.460893 -7.1210127 4.9890594 1.8524138 0.3075684 -4.2687273 0.6650611 4.10185 4.474514 -5.8809586 -4.21244 -0.10906154 -0.41911447 -8.730154 -2.767497 1.3444101 1.6088765 6.166856 0.0048062205 0.7760748 2.9889698 -0.9589179 0.7396433 4.0698857 1.8299804 0.23020016 -3.8070488 -9.124583 -4.1769104 -1.608283 -7.62039 3.0453193 -5.846238 -4.2577806 -0.72426677 4.542551 -4.529034 -6.289212 3.802682 0.75595313 -3.1254208 2.4409833 0.581496 8.283552 4.9899955 -3.9877417 2.5969708 -0.18288141 -8.342864 -0.39585498 -3.5712864 0.7273629 -4.165003 -5.8817263 2.6935194 -1.770177 5.467182 -2.6780863 1.4360993 -1.4989141 -2.5153825 9.768713 6.4161296 0.4313102 -2.8779433 1.6121731 -4.853638 -5.102786 -10.558956 -3.947103 -1.3071115 1.8288757 -0.6259968 -5.9534864 -10.371044 -0.52911407 8.697655 3.532758 5.9170294 -4.301243 12.887363 3.6557646 -4.3744764 -12.165228 3.0804286 -4.109743 3.6463907 6.9477425	Gibberellin A10 is a C19-gibberellin, initially identified in Gibberella fujikuroi. It differs from gibberellin A1 in the absence of the beta-OH at C-9 and the alpha-OH at C-7, the substitution of the methylene group at C-8 by a beta-Me and the presence of an alpha-OH also at C-8 (all gibbane skeletal numberings). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
6435415	1.2791263 4.5470324 -0.58693165 -5.396194 -2.2561152 -6.284727 -0.09648195 3.8015168 -2.7002869 5.2023587 5.070173 -6.663528 1.6140167 -1.1892375 0.5664004 -3.5659974 3.808596 -0.4534553 -8.944431 3.9164479 -3.5262473 -8.146909 -5.10482 -8.339562 -3.3461688 3.9467988 3.28102 8.304072 -4.5079956 -7.7157445 -1.1788747 -1.7481481 1.0843514 7.4891863 6.568886 4.5394034 -3.6703851 7.1610236 0.6051465 6.1569443 -2.503296 0.38324147 3.8080509 -0.89736116 -7.3299828 0.44932008 -0.5761909 1.1173388 -3.6306915 4.4457464 6.7738037 -0.56781954 3.544354 5.033153 5.354121 0.8507753 0.572085 2.1743555 0.15983623 -2.8336542 1.062703 -6.352053 1.6252549 10.481174 -5.743047 3.1715865 3.216217 2.4915173 -0.016499689 0.9575902 1.7349582 3.8939366 -8.492776 -0.08803424 -2.6985362 -1.3973755 -4.1206636 1.7203906 1.1321138 3.5842597 -7.1881533 -2.0497587 -1.4460605 6.5044193 3.975143 -3.8935893 -1.5172364 0.85475636 5.273926 -0.91051114 0.21595949 2.806448 1.1838667 5.4872274 -1.4790914 0.25186622 2.3832138 -2.0115561 -3.1576374 0.24187928 4.3018513 -0.5323518 -4.6653996 -2.2421947 -1.4611648 0.70642394 -3.1675632 -1.775329 -0.8681113 6.1655645 -3.2302978 0.6992099 -5.7455897 -0.55909103 -0.739221 -3.741935 0.7774297 2.8479226 4.16613 8.443829 2.2672458 1.3646148 -1.9312427 -0.90472746 4.1594424 -7.806382 9.880883 5.417305 -2.4049704 4.312587 6.893983 0.0363691 -6.643665 6.260636 7.3054614 -0.07309963 -0.84121937 1.9242619 12.859914 3.996208 -2.6128168 0.06420522 0.30443034 6.051711 8.4687 -11.837513 -5.505919 6.9170346 -6.582749 1.0394753 -0.99556303 -1.0843538 -5.864927 2.457421 1.7691132 0.043010086 5.389998 6.08035 7.7795773 -4.1856484 -9.53556 1.8510919 -2.6848783 -4.8450556 -0.9610469 -3.902238 9.785303 7.4863906 -6.5140285 -0.44653168 -0.86044145 4.2147994 2.119331 0.9332078 -1.547724 -3.109258 9.816571 7.152157 -5.836215 -6.3624177 2.5639272 -0.8580536 -6.5454054 0.56815165 5.1709414 4.1365304 -6.522071 -0.7377666 3.2857542 3.0769207 6.5733743 6.635111 2.8701632 -5.443811 -1.3538104 1.4308046 4.3097405 1.9909579 3.775107 -0.78005105 -5.481228 -1.548004 2.4753416 5.725335 -1.557799 -2.09406 5.0655417 0.07778419 4.397723 3.0769343 -0.5606467 2.0925882 0.58899075 -4.473535 6.0664687 1.0490218 -5.2331767 -2.1582494 6.1741395 1.103724 -0.07545208 4.976218 -6.143503 3.6255376 -11.574228 0.9699534 -3.0297496 2.2053142 -4.0284357 5.896014 0.6448696 4.8046227 -4.843101 -5.2628446 1.6660917 3.1756165 4.7123113 -2.0393445 -3.1656103 -4.893478 1.3309166 1.4464967 -0.8732596 -1.2419968 -2.4846568 -3.4719799 0.6976842 -0.9301145 -5.3937197 1.387346 6.510279 1.2649808 -2.008904 1.7489083 -1.1185715 1.741246 7.452928 -6.504259 0.41515267 -1.8566923 -1.7141746 -6.6217318 -3.8219826 -2.4661472 0.8939038 0.21851814 6.537281 1.9727314 6.838517 -4.218047 -3.544401 -0.1603755 4.39026 7.091023 4.780887 0.953554 -2.6911426 -0.31943488 -0.3386954 -3.4960237 -7.978428 0.21152428 -0.7153024 -0.25781646 4.1593723 -1.1536044 -0.945175 1.0308332 6.580796 2.0013137 10.965428 -1.7573868 6.0073204 0.19036894 -1.0168941 -7.685258 3.2848127 0.4316604 4.780607 3.8299787	Cilastatin is the thioether resulting from the formal oxidative coupling of the thiol group of L-cysteine with the 7-position of (2Z)-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin is therefore administered (as the sodium salt) with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to inactive and potentially nephrotoxic products. Cilastatin also acts as a leukotriene D4 dipeptidase inhibitor, preventing the metabolism of leukotriene D4 to leukotriene E4. It has a role as a protease inhibitor, an EC 3.4.13.19 (membrane dipeptidase) inhibitor, a xenobiotic and an environmental contaminant. It is a non-proteinogenic L-alpha-amino acid, a L-cysteine derivative, an organic sulfide and a carboxamide. It is a conjugate acid of a cilastatin(1-).
167718	-1.6824775 2.9778717 -1.8453871 -2.096881 -0.13309264 -5.632361 -7.3166494 -1.7554189 -1.5125257 2.2952416 8.951639 -9.297192 1.8262086 14.864586 6.7244606 2.3466508 5.733153 1.2315252 -8.832865 7.0750313 -2.8881166 -2.0575812 -0.3495573 -8.100763 0.24679767 0.89672536 -2.7418547 13.514156 -3.0034442 -0.642449 2.8448179 -2.2984574 3.3489385 5.035613 1.2300084 1.9341824 -0.4408258 3.064304 0.58425593 -3.7588124 -2.6872776 2.3258603 0.47687268 -6.5623827 3.475689 -8.70563 8.332273 -7.5672836 3.5272694 5.5199704 4.9792066 -3.8730016 4.072465 3.0752678 -0.14406098 2.484857 -5.464043 -0.72918594 -3.2605743 -1.5940714 -4.5301123 -2.881838 -5.168656 7.472701 2.6123276 -3.5779521 -0.084163524 -0.49905062 -0.010005072 3.9948905 1.3374189 0.091747686 -0.5358763 0.8955302 -0.4274673 -4.6023235 -9.22243 11.700656 9.475087 6.721897 1.2378658 -3.4868011 -1.221854 1.2187253 1.1837877 -2.5777826 -1.11427 -5.258002 15.733533 -4.922147 -2.1296186 -5.181795 -0.64393187 0.30967033 1.053917 2.740113 2.168094 1.2688116 -1.9217153 -0.048629448 1.7625192 -9.36871 -8.607498 -1.6804876 3.1927338 4.519176 -1.8701081 -9.443739 2.0875897 3.5784287 -5.042095 -1.1333705 -3.8193212 -1.41997 7.493434 -3.8475485 0.8092336 -0.10757845 2.520039 4.7345614 4.423828 1.1894488 -3.4213862 -1.315799 10.101678 -11.678255 8.180912 5.123607 -4.2539887 5.052326 2.241704 -0.3185585 -9.623725 1.3302627 9.048096 6.7464433 0.6014894 -0.5968079 4.370471 6.96699 -7.220055 -0.49307236 -1.6788338 2.2509234 7.3039613 -8.224072 -2.180567 1.0680212 -6.589007 3.7718632 5.161785 -4.127766 -12.72058 2.058599 -2.0064101 3.3345697 5.108264 0.8873284 2.5093875 -7.023601 -6.0673795 0.94845194 -4.83955 -3.2491648 5.7891493 -3.020603 9.604119 6.062537 -2.8915668 -3.3341513 1.9535081 2.5222557 5.8311477 0.36111563 1.4758744 -1.8487272 2.2050889 5.137683 -6.744643 3.033323 3.6130557 1.644031 -7.4242706 -5.320582 5.696077 -3.1816678 -5.5434723 3.7509363 -0.79223216 4.1146436 4.348038 -0.87837666 3.129796 -0.6613045 -5.7800536 -1.1352458 2.8827257 -2.2769532 1.0330313 0.5618366 4.4394274 -6.7691216 5.412851 4.3343573 1.1486478 0.119573705 -2.29996 -0.2363916 2.757247 4.9359813 -3.965063 3.493944 0.17535155 -2.31118 3.1312096 1.9898881 -1.3795521 2.6928906 -0.052227527 -2.052571 6.3144736 -8.751808 -5.9851108 -0.48445606 -6.72301 -4.9754534 7.4813776 -3.1215122 0.16176036 -4.092709 5.7714634 9.422644 2.6023617 -4.2304792 -1.1793469 3.734404 -1.808453 1.8698163 -1.5234008 -1.163485 -0.65257084 -6.520232 -3.5550869 0.22131012 -1.4101623 -1.4870915 4.8537283 0.8527766 -1.929605 0.56618714 -0.6704455 8.019071 4.989576 -0.89370847 -3.7337663 0.37251484 3.246441 -7.6546946 1.1791061 -4.969534 -2.8288922 -3.7804406 -5.3645887 2.2032754 -8.497631 -1.0635006 -3.186947 0.93015045 1.7134695 5.691843 1.8976302 -6.088792 1.5836039 11.869779 9.508288 -6.8797455 3.084508 4.6149187 0.480663 -2.9712913 -12.8976145 -7.6677456 -10.073788 5.612419 6.8441663 -5.4177184 5.1739902 -1.8077426 6.576178 -0.19618812 1.0096929 0.92001384 9.250021 -1.4638232 3.2626603 -6.793144 0.8689891 -3.2476866 1.7247592 6.60215	(S)-tembetarine is a tembetarine obtained by methylation of the tertiary amino function of (R)-reticuline. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid and a tembetarine. It derives from a (S)-reticuline. It is an enantiomer of a (R)-tembetarine.
5283711	9.088047 9.444966 -3.5884001 -3.1971152 -5.442107 -4.7203116 -6.5699935 0.29436302 -4.0744247 9.288978 7.2336054 -10.030971 -0.24062642 13.537329 0.7605049 -0.025170416 9.969094 -1.6982453 -6.7151113 5.5840335 -9.500941 -4.4989953 -8.537221 -5.5873322 -8.607994 2.4985304 2.20144 17.899778 -1.374213 -4.2841706 1.4737427 1.0645798 -3.2639427 7.2415524 14.325796 -0.2493036 -1.6402168 2.3329062 -5.837659 1.1055028 -4.0813766 -2.6479151 10.604068 -0.6988505 -5.2286167 -3.8352842 3.3145769 -1.6008308 -1.5737437 3.4560966 6.970671 -1.1703768 3.968348 1.7125591 0.78020066 4.28347 1.3352207 4.322919 0.10234706 -1.5005032 3.193335 -8.347576 -3.2747118 11.288216 -0.42241383 0.59329706 2.5717082 3.8040957 2.1978745 -6.269516 -1.2536838 3.3265917 -5.746841 -2.955202 3.668402 -4.983145 -3.8753097 13.890981 6.4299803 5.2085013 -3.8308282 -0.88968325 -1.27385 10.482862 3.838943 -6.484689 2.5766282 -5.771303 17.37229 -8.216643 3.541275 -1.601206 -2.6761904 0.9065024 -4.4947705 5.1899014 -3.0049736 1.1489824 -4.687012 1.320799 3.1473987 -7.9727764 -9.052209 1.2392043 3.9169397 5.4369035 -7.81336 -2.71813 -3.5462103 8.066268 -7.894111 2.0691857 -0.35269293 -1.9751498 3.6045887 -6.3861413 -3.3633807 -0.72038734 8.313044 10.98607 4.4935784 3.8819106 -2.6934004 -0.8863568 6.2035584 -12.052253 10.535257 6.2334957 -3.7024603 7.383433 7.5305324 -1.7672892 -11.520019 1.0412921 9.000084 -0.1770646 4.768965 4.769924 9.429691 6.372387 -6.945147 0.16927806 2.4506578 7.979922 2.2152588 -5.724962 -7.4187665 7.3166475 -5.217892 -0.7969207 -4.941999 -4.4672847 -9.499783 5.8125863 4.4672565 -6.3580923 2.0400887 5.680063 7.0401 -4.2154903 -5.29899 3.8538127 -5.732028 -6.4901795 -8.571721 -1.6219765 7.4524674 2.7430243 -1.2535697 -1.5689796 -4.614467 6.1054487 -0.2905438 1.9294517 -3.162356 -3.3940265 -0.6632796 7.358698 -4.3542604 0.32925949 1.1744456 5.3651323 -5.3734016 -0.96225876 6.0198555 0.3092545 -3.1978607 0.09853317 3.1517963 5.8796616 7.7346964 9.1046715 5.5160055 -6.857849 0.00710994 3.0425043 6.937875 0.48732266 4.203579 5.4802217 5.153344 -0.007618457 6.1238546 6.7028694 3.73578 2.7914422 2.9896402 -4.367059 2.8014429 3.081464 1.0690243 -1.6811663 -3.1213706 -5.585004 1.9901029 1.5407763 1.6002817 -6.558208 0.43083546 0.35996136 4.2762313 -3.4502454 -3.5462945 0.47753817 -5.175491 -5.287556 -4.88421 -1.5828044 -3.430852 6.7059026 0.9020244 -1.2127504 6.1094117 -1.968881 4.30718 1.2214087 4.4160833 -0.28544018 -0.18162738 -9.151346 -7.8665323 -4.905531 -3.8461697 0.4376507 -5.2380047 3.3520453 0.5045288 3.501724 -3.4670334 -2.3775675 4.8367314 3.411428 -0.40715873 3.9768205 0.6569857 5.476436 7.579173 -4.146868 -2.5364995 0.09725906 -5.253892 1.282536 -6.397632 -0.37330216 -7.2367845 -1.0350574 3.8506055 -1.8722363 6.335016 1.4847093 -3.1854484 -4.163055 -3.7080107 8.230316 4.37123 -0.8297311 -0.111954615 1.539444 -0.9598824 -9.149747 -14.065643 -1.3617772 -2.9675922 0.9031528 2.361393 -5.723347 -10.609475 -3.1577284 9.664151 5.701451 2.3173814 0.9855533 10.850498 0.4045179 -2.136748 -11.817877 2.3024192 -2.9419694 -1.260044 5.73103	5,6-trans-vitamin D3 is a member of the class of D3 vitamins that is calciol in which the double bond at position 5 adopts a trans-configuration. During exposure to sunlight, previtamin D3 and vitamin D3 in the skin become photoisomerized to 5,6-trans-vitamin D3. It has a role as a human metabolite. It is a member of D3 vitamins, a seco-cholestane, a secondary alcohol and a hydroxy seco-steroid. It derives from a calciol.
91825593	7.373421 17.651743 6.262665 -7.53982 8.898687 -24.566456 -3.4879088 15.56013 4.753906 13.54087 17.865873 -14.467784 -1.3337271 10.003889 6.1796465 -11.285343 3.754527 -1.8718551 -33.52945 12.47674 -20.591198 -21.629934 -19.01096 -15.565905 -17.539818 9.220343 3.8255827 18.759472 -7.828758 -17.765837 -2.325865 -4.2850337 2.1515148 14.719494 18.250854 10.381756 3.2594469 22.109657 0.9198471 7.4174843 -14.923157 -0.25004727 -4.895704 -7.4263945 -18.797247 2.754464 10.548631 -2.4539075 -3.538036 5.9561367 23.184587 -2.6130593 15.297136 8.673701 20.670366 -5.7239437 3.730172 -2.0843937 -9.498737 -12.610597 6.2676625 -12.268211 10.095205 12.2441225 -4.4400897 0.5862621 8.140212 2.0027907 5.464366 0.021653213 0.80217034 8.618941 -20.113937 7.7177744 -0.8795413 2.7092981 -21.829325 6.141168 6.502896 8.2966175 -8.287783 -11.222234 -2.548947 8.02331 3.3022408 -3.2732637 12.691435 9.062141 15.723165 -7.1296625 -6.640078 -0.6496195 7.931927 3.3824682 -9.201728 2.2347 16.42359 -1.5666039 5.070896 3.5476806 9.64069 7.5435495 -9.42774 -1.7062719 -5.942277 -4.125975 -0.4847942 -5.423355 9.668472 23.548489 -20.033222 -6.005974 -14.774465 -2.574902 17.389585 3.8974187 -1.6149718 1.275076 12.95758 12.750507 20.612963 -4.5394874 -24.699745 -0.7837028 11.027408 -28.260971 30.928686 18.717001 -2.3008583 21.935299 13.27781 -1.4861684 -18.225319 18.245964 24.15786 4.4064293 8.105631 -0.82837915 28.920504 15.620683 -1.288187 -5.068528 4.1180882 16.945505 28.656729 -23.277298 -3.1553822 26.507977 -22.065647 2.450706 15.70781 1.2456429 -25.606213 1.2258961 -6.273752 6.4706035 16.99123 20.18351 24.390846 -10.893448 -13.834802 6.011322 -20.22233 -12.6294 10.286778 -13.541043 25.645737 14.42481 -17.777828 0.38221747 8.743151 14.816817 12.45587 -4.739407 2.6462297 -6.287771 27.435322 10.572185 -0.27508217 -7.488458 3.7907848 -0.28576574 -9.027985 -7.2031565 12.908525 0.6391606 -7.7409735 -1.3608127 2.1510763 0.2338162 18.687458 15.064779 2.842092 -4.552681 -7.76351 3.668373 2.5721264 -1.4618756 -2.498857 -2.1123252 -10.964674 -11.641766 10.715001 15.817046 3.822423 4.654845 3.4857044 -3.0172424 14.62142 13.80652 1.8208286 2.7487345 -0.54164183 3.2288718 -1.3072004 11.977082 -4.683834 7.910457 14.1382 -0.3411678 -1.9132535 -5.380194 -10.051339 6.4545426 -16.884996 -11.712661 -4.553085 0.27165747 1.6459783 -2.5789201 1.6252648 14.275161 -6.800979 -8.601791 3.537647 2.103485 18.68624 -5.5104837 -3.9269915 -4.7300024 7.45408 1.1579771 -1.433501 -7.177171 12.942108 -2.1154363 2.41548 -4.6038246 -3.34207 -1.6039113 13.591296 10.953691 6.247611 -0.31031483 -3.1562548 7.942406 5.866657 -17.943027 -4.5218554 -6.3642173 0.7461749 -10.292771 -3.0956247 -5.0437703 8.849646 -2.7922263 6.395008 2.7718153 10.518239 -6.4396105 -1.6043247 7.2210793 16.999285 2.4370034 23.213655 4.009006 -0.6861543 -12.8684435 -0.5717889 1.4609593 1.8907062 -7.386997 -9.078924 1.1304953 12.913518 -8.271534 2.2631338 -7.7429614 7.4624867 -6.2188783 19.878605 1.9362581 14.934966 -7.7386985 5.2741385 -18.92499 -4.5817738 11.992783 7.495675 9.163654	3-dehydrocarnityl CoA(3-) is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-dehydrocarnityl CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-dehydrocarnityl CoA.
56597215	-4.494133 4.3527203 -2.4314551 -2.1483223 -1.2798563 -6.068597 -7.451741 1.1850733 -1.179999 3.6131144 5.7925005 -8.680879 2.7322967 14.309776 6.0907235 -1.795055 3.8338332 2.1581452 -11.652575 5.338332 -3.1732686 -5.315604 -1.3294437 -5.720442 -1.4439021 0.30163646 -1.81851 10.048763 -3.3005173 -3.4743 -0.49799886 -2.6569328 2.5354953 4.952699 1.400275 5.805422 -0.734941 3.195914 0.43490028 0.06532828 -0.047209024 0.37191114 1.7745159 -5.8034077 -0.053658336 -5.500204 4.958679 -4.663846 0.4681477 4.8936048 6.2497005 -0.98586583 3.0212805 4.1440067 -1.5349877 0.47692123 -2.4127738 -5.2228136 -2.7072043 -2.3658571 -3.058019 -2.8130612 -4.584277 3.1462579 1.4580626 -1.0173537 0.7092651 2.823536 0.037906766 2.6247728 2.387288 0.15553933 -1.5531904 2.3537955 -1.2323409 -3.4410594 -4.9575224 9.513714 5.7203817 7.8939366 -1.1056564 -3.9452012 1.7210002 1.0790464 0.9596 -1.1608201 0.29013512 -3.3344984 10.688227 -3.8556328 -2.4076953 -1.4492435 2.632815 -1.1530472 0.6546173 2.9560072 2.3224514 0.5867639 -2.8319745 -0.581725 -1.3191153 -5.2750306 -7.598853 -3.7282076 3.384061 2.2488406 2.368518 -6.644391 1.3128164 2.0023253 -4.8580275 -2.7078733 -6.230175 -2.2969344 5.4780264 -1.1422997 2.0193434 -1.7891982 2.4041173 4.17797 4.4811254 -0.1823694 -5.4629326 -1.4314067 6.346216 -8.56859 6.01051 4.7960668 -2.289748 2.576996 5.936757 1.0561473 -5.2652082 -1.0344324 8.943905 4.2136025 -0.16702329 0.58587474 5.0819235 7.0168424 -4.7152996 0.39821032 -3.0178068 2.6669827 7.4771814 -6.9798603 -2.906926 0.09559989 -4.992388 1.9500418 6.7966146 -3.9329245 -12.9682 2.1946352 -3.4050727 2.7346356 6.070853 1.9476151 1.9695892 -5.5572386 -2.9659872 3.7177303 -2.091908 -4.0522203 8.011109 -3.243861 7.5275483 4.250824 -3.913872 -2.3916678 1.3105748 2.018366 3.9109764 -1.471239 2.0099466 -3.4364238 4.683063 1.6314803 -5.4858227 -0.0030652136 4.9617443 -0.39142466 -8.217404 -4.3055744 3.9278703 -2.0745225 -7.451006 5.629968 0.9093629 2.2533507 4.3825154 1.3106475 1.552383 -1.4667248 -3.975609 -0.16003883 3.0773516 -1.6033639 1.0694721 -1.744488 -1.1193174 -7.302607 1.4290749 2.92101 -0.8263946 1.4033413 -0.4023443 -2.6075592 5.30377 2.4094317 -1.6784831 6.926068 3.2373486 -1.7030761 2.759951 -1.2331101 -4.163466 3.4684725 0.5110041 -2.739049 3.0222344 -7.0823364 -3.8052304 1.4298811 -7.774367 -1.987373 6.9718204 -1.5959512 -0.32910106 -5.8121653 1.7269135 7.5055194 2.0216994 -6.2775707 0.27608588 1.4272257 0.59091234 -0.9504175 0.6437892 -2.1733606 -2.3060145 -3.8779223 -3.4497483 -0.9641187 0.6602807 -3.2255492 4.490117 -1.2185218 -2.924469 0.30057895 2.2238553 3.7079787 1.9403701 0.356902 -2.823358 -2.242276 3.006086 -4.087603 0.5766354 -4.3796697 -1.4250212 -5.3126955 -5.049383 4.6098475 -3.8802667 0.011551201 0.66833216 0.41335097 -0.055752523 3.7335281 1.3180364 -1.597472 -0.39084953 7.704519 7.316056 -1.5570445 3.4486928 4.6967397 4.2269783 -2.4868677 -8.933244 -6.0262566 -5.750849 5.0713434 7.5981684 -2.754522 2.8648224 1.6129405 5.101017 0.14952517 0.46953693 3.3932505 7.126396 -1.4785243 2.1808126 -3.0431304 3.714689 -2.6660426 0.5835288 6.4431806	Griffithane D is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone which has been substituted by a methoxy group at position 5 and a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 2. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a member of phenols, a monomethoxybenzene and a member of 1,4-benzoquinones.
6326996	-0.29447627 0.4668901 -0.9547337 0.5600998 -2.2070613 0.9557108 1.7151253 0.23892483 -0.040407833 0.110627 0.58077717 -0.07387478 0.99098134 -0.554833 0.66863257 -0.8494702 -0.15373544 -0.9587868 -1.2266957 1.1156108 -1.1019924 -0.37020367 -0.58299315 -0.2489205 -1.4245081 0.13198555 -0.61635077 0.3613899 0.37496305 -1.6513424 -1.1181843 -0.17508198 0.783419 1.082719 0.9222673 -0.20678906 0.2513885 -0.32562107 1.8254054 -0.00874345 -0.68628734 -0.09087909 0.5773119 -0.41505593 -0.77009547 0.3133939 1.2810035 -0.6609787 -0.8548852 -0.36777136 0.8703849 -0.03517032 0.10230074 0.33947653 0.96401316 1.0506473 -0.52409047 -0.76934373 0.034665935 0.11178951 -0.097764745 0.23935091 -0.11140597 0.71398395 -1.3435862 1.1430885 0.554284 -0.011288809 0.15195657 -0.0054231733 -0.26478013 1.1268293 -0.4395866 -0.20190144 -0.3634437 0.30129576 -0.8068721 0.7762958 -0.20639795 0.7626978 -0.5275151 -0.3694819 0.36222258 1.0142494 0.058762833 -0.55177903 -0.05022583 -0.8722741 0.98703736 -0.4718627 -0.09909351 -1.0061485 0.28680652 -0.15495816 0.033933207 0.11985214 1.2330569 -0.96319735 -0.69816047 -0.10928105 0.62917006 -0.32226166 -0.43727064 -0.17863789 0.5961826 -0.40591606 0.4217366 0.25336576 -0.6492778 0.7158245 -0.054871615 0.5496995 0.036160596 0.21635346 -0.9085196 0.888736 -0.24751124 -0.34235567 0.56080496 0.40945166 -1.2358171 -0.044034854 -0.8715136 0.029616587 -0.80199325 -0.40869364 0.13692012 0.82696605 -0.03295797 0.038597934 0.8927583 -0.8502661 -1.2753834 0.11477147 0.61569214 -0.20078841 0.7160711 -0.7589097 0.94690716 0.106852174 0.3536061 1.343868 0.14114365 0.61454135 1.5134268 -0.45597786 -1.4708794 1.1003028 0.26088214 -0.061207607 0.8484765 -0.31912997 -0.5466394 0.30472338 -0.6989952 0.6284146 0.84617347 0.4964838 -0.53760684 -0.82243294 0.19447792 0.08559488 -0.50249434 1.2359967 -0.1878069 -1.9215915 1.8297385 1.0105718 -1.0098355 0.7133899 -0.32371318 -0.23449235 0.24521407 0.39477938 0.6267853 -0.001028724 0.45285514 -0.022215866 0.27640066 -0.042622056 -0.19259845 -0.11570923 -0.6265062 0.086212076 -0.45632535 0.90316623 -1.1838634 0.8420884 -0.062011305 0.054640945 0.9204937 1.3217431 0.5918515 -0.37116778 1.0223036 0.46472588 1.019954 0.1661224 0.82043535 0.10338503 0.27037776 -0.4674193 1.2679989 0.71012974 0.17039731 -0.18160182 -0.38505924 -0.6644473 -0.51423764 0.79651606 0.2773004 0.72236097 0.6705329 -0.02654328 1.6507623 0.12662053 -0.83100855 1.4086703 0.5901917 1.7489284 1.3830073 -1.3402065 0.42210782 0.1747148 -1.4038054 -0.040648393 -0.4113841 -0.62753606 -0.013801619 0.29603702 0.9296785 1.2633656 0.45019424 0.5779345 0.06814203 -0.19128501 -0.7514383 1.173096 0.25043544 0.23007347 0.064952984 -1.835737 -0.98959905 0.7051885 -0.98870635 -0.48786956 0.6642451 -0.27091476 -1.6375337 -0.845838 0.22755153 -0.28556103 1.8461349 1.1073104 0.46245253 0.7956313 -0.26312947 -0.34019914 -0.31710064 -0.4665899 -0.56293625 0.55586696 -1.0197295 0.41582873 0.07178478 -0.91956186 0.15269238 -0.80470574 1.2945431 -0.2971124 -0.94803894 0.55433196 -0.053196505 0.20073578 0.61053854 -1.039308 0.39308047 0.73732144 0.44087344 -0.9551326 0.26178968 -0.52650297 -0.62351525 0.72587645 1.5898609 -1.0101643 -1.1198261 0.76680434 0.054411165 0.7335838 0.37296855 -0.84924877 0.55835915 -0.54985917 1.2032639 0.36886072 0.45538107 0.032316696 -0.2221852 -0.5295481	Phosphinic acid is a phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to two hydrogens and a hydroxy group and via a double bond to an oxygen. The parent of the class of phosphinic acids. It has a role as an antioxidant. It is a phosphorus oxoacid and a member of phosphinic acids. It is a conjugate acid of a phosphinate.
186907	0.080045536 4.168997 -2.9361758 0.24914709 -2.2876303 -6.513462 -6.936341 0.3072791 2.3782737 2.206883 4.671847 -5.759501 -1.2743367 13.920551 5.3943295 -1.8828887 8.141621 0.6586784 -11.471353 5.89365 -3.0524228 -6.6530905 -2.7141528 -2.800817 -1.4463073 0.6883474 -1.479037 10.107979 -0.22897503 -2.2371845 1.252758 -2.2484045 5.1465144 5.607259 5.1818314 1.646107 0.7793392 3.119597 0.24332657 -3.7720504 -1.401066 1.9521515 1.501025 -6.181397 3.6687632 -5.94303 5.641746 -5.5895257 1.8680259 5.2875586 6.588423 -2.727138 5.1806946 3.784171 0.34172314 3.553627 -5.579549 -4.0278683 -3.3754096 -1.070151 -0.5844756 -3.1699626 -5.131733 4.110292 0.03297293 -1.4991077 2.2664664 6.195564 0.83905965 1.373831 1.6317888 -1.7253028 -0.31000882 -0.62576526 0.83108497 -3.995099 -6.034087 12.680677 7.3416743 7.287668 -2.2435718 -4.475693 1.7229698 2.1189756 2.1443381 -3.4343123 -1.0404646 -5.0917377 10.733263 -5.4302263 -0.10536148 -2.3283458 -1.0076022 -0.8979355 -0.5187397 1.9652722 0.7890113 0.8612248 -1.1421494 -1.7595683 0.17496088 -9.548172 -7.8322 -1.7182442 6.038026 3.3818953 1.1622182 -5.240514 0.562547 0.1621882 -4.1608295 0.43711352 -1.0294291 -0.1957248 9.029086 -4.5404277 -0.6992172 -1.9615086 6.8416257 6.514469 5.308688 0.8622221 -4.711953 -3.1085708 8.202752 -10.299664 9.20036 3.3601234 -5.9977407 5.6841755 3.8407612 3.4933913 -8.753644 4.3981404 13.69666 5.553767 1.335445 0.3364449 2.2821875 11.156049 -2.0870335 -2.9015398 -2.0026968 6.2156763 6.7156763 -2.6728702 -1.9865766 2.134012 -6.0834823 -1.181764 4.5134897 -2.15381 -12.791895 2.6486309 -3.265753 -0.13687065 6.9766135 0.7826445 0.20345397 -7.025118 -5.572489 2.241671 -2.022768 -4.56433 6.216594 -3.9493759 9.306905 5.36767 -4.8646927 -4.408365 -0.8318045 4.074019 5.353464 -1.548406 -0.5242904 -0.82906497 1.2144008 2.222767 -0.70809096 4.9449706 1.8230327 0.44330466 -7.3519907 -3.5799527 2.4788609 -2.6857383 -5.220292 3.4555907 2.766053 1.7233772 2.0754235 -0.21454763 0.737041 1.8512472 -4.800943 -1.234828 4.2571764 -3.048006 -0.5457969 0.8541344 2.45005 -6.3226438 1.3948338 5.747875 1.1165496 1.0717734 0.1555776 -2.887621 3.15547 2.5911193 -2.2333155 4.159187 0.5700589 -3.0549965 2.1969788 2.0514598 1.1124774 3.0948503 -2.672809 -2.4475892 2.8723745 -8.339493 -3.87828 0.0039767623 -4.0017185 -4.479464 4.4506545 -4.2444987 2.3834033 -3.9725661 5.4791164 5.548002 5.606379 -1.3745409 -2.0702732 -0.53908545 0.5908371 0.85725045 -1.7654368 -4.9258776 -1.1735765 -8.777921 -8.8954115 0.33289176 0.76125854 -2.0882814 4.647985 0.41017205 -3.8982012 -3.705488 2.392711 5.3120637 4.1198044 1.3978739 -1.6786567 1.050401 5.4203215 -6.7458396 1.0181171 -5.035218 -3.5492659 -3.6793678 -3.757615 3.4301887 -8.140249 -1.0072893 -1.6182396 -0.5588316 1.6201447 5.6629224 3.9386384 -4.4152966 0.31853622 9.243165 9.528682 -1.5035913 4.7282076 3.5982642 0.4437938 -2.486042 -12.39545 -4.6712317 -5.622902 7.5825696 4.9871287 -5.815798 -1.5158398 -0.7015258 7.8209186 2.2436152 -0.7487745 0.32792577 10.256294 -1.4849377 1.9479975 -6.7958164 3.9472136 -3.9301963 0.51601076 6.4782214	Aflatoxin B1 is an aflatoxin having a tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11. It has a role as a human metabolite and a carcinogenic agent. It is an aflatoxin, an aromatic ether and an aromatic ketone.
443479	4.509156 5.030043 -2.8428907 -2.0014591 -4.456143 -1.7535574 -6.8012104 -0.47029522 -1.6898322 6.918835 7.115589 -6.781637 -0.077386 11.875575 3.3456457 0.061103057 8.323008 -1.474186 -6.3457036 4.3120785 -5.059879 -7.1992908 -7.5511928 0.21296664 -7.4128323 1.6665857 -0.8455037 12.839225 -0.83361864 -5.5381813 1.5159583 -0.051499493 -2.3171406 5.557673 9.891768 1.4419665 0.4389679 2.0012453 -4.204063 0.7626895 -3.6923633 1.3334057 11.138345 -2.1797204 -1.7478799 -2.4532225 3.595564 -2.729195 -2.2122426 3.3146763 6.4072623 -4.4706283 3.6963766 -0.20712788 0.58400434 5.7673483 -0.027831092 3.9245598 -1.1874613 -0.49912772 4.513178 -6.2329097 -3.0206068 9.605419 -2.775744 -0.97503656 1.8779519 4.0267987 1.5468128 -3.380558 -3.474404 3.1297686 -4.9075456 -2.6069984 2.817702 -3.0981796 -0.61783063 9.703417 4.062956 5.919276 -2.5826294 -0.7387847 0.3396019 6.8923564 2.1838279 -5.304989 2.0926478 -5.6541734 11.818743 -3.9463866 1.0591588 -1.773499 -2.6782346 1.8047018 -1.5089442 6.071455 -1.2246877 2.5768127 -5.277658 -1.8281221 -0.05512183 -9.516957 -5.2171063 0.48189867 3.8272846 2.9450614 -5.1536098 -7.0014977 -2.8532088 4.8708906 -6.6534457 1.2147787 -0.064800546 -0.5657406 4.4457526 -3.15622 0.035879783 -1.0976948 3.9660363 6.707088 2.2210126 2.5880277 -1.9203436 -0.82276386 6.52346 -9.276089 8.188646 2.7509713 -2.2282944 4.546186 3.8755217 1.0590315 -8.00844 0.26906592 5.2999206 2.9110148 1.8382578 1.8424935 5.9004645 5.7145934 -3.931083 0.8943353 -0.4679383 3.9617512 -0.2605721 -5.410427 -4.8276453 3.0150466 -3.2689707 -0.39014447 -4.1407313 -3.0635347 -7.1863947 2.8944967 4.250765 -3.2762578 2.5731416 3.2552218 3.706614 -3.6938202 -2.173034 3.0854385 -3.5210273 -3.6694026 -7.5006566 -0.22693242 4.288487 1.8116196 -3.0265703 -3.949937 -0.9851351 4.0470304 -0.11297339 0.87706697 -2.2458835 -3.054253 -3.304207 4.235031 -2.2976446 0.3898203 -1.1201425 3.6858938 -5.286646 -1.1240778 4.322408 -0.9270761 -5.178773 2.530699 0.12150204 2.3912342 5.942348 4.600419 3.516834 -5.3912344 1.5486445 -0.6881696 5.5629897 -1.3143302 1.5360107 3.1526241 3.2090871 -0.36855674 4.394699 6.5133395 2.0067887 4.525522 4.1199937 -1.2056347 2.9829514 4.5486207 0.60323495 0.031333745 -3.8397436 -4.66719 2.142371 0.41821775 0.9449278 -2.158873 -0.65339506 1.3145645 4.795163 -4.876999 -3.3152583 -1.8122028 0.17397723 -5.6094074 -0.8964183 0.33329505 0.1490677 4.4681544 -1.1738895 0.5455656 4.6777353 -4.1152005 4.457433 2.4019854 1.8409284 -0.7006768 0.39628237 -7.8830056 -6.144587 -0.38600305 -3.0359125 1.4040153 -5.1699066 -0.8829104 -0.6315331 4.7256103 -3.657357 -3.6714058 1.5338407 1.961299 0.475498 0.7278335 0.050657988 4.661512 4.4345803 -2.3186889 2.820334 -0.40846103 -6.2901044 2.2381797 -5.9608755 -0.10880777 -5.43178 -2.6779304 3.136995 -0.78474087 4.0854764 0.808955 0.5491127 -2.1879797 -4.0440702 8.428184 4.7627926 -3.5580144 0.85959387 3.3122466 -1.0300069 -5.9875813 -10.742327 -2.165861 -1.6378794 2.8551707 1.3633109 -4.686612 -8.510968 0.45480376 6.022012 3.7082434 2.8885875 1.2899868 8.633948 1.9343442 -4.267454 -8.648645 0.76571494 -2.3344743 -0.5884162 4.938937	Abietal is a derivative of abieta-7,13-diene having an oxo group on one of the gem-dimethyl groups. It derives from a hydride of an abieta-7,13-diene.
91846038	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	Beta-D-Glcp-(1->3)-alpha-D-GalpNAc is an amino disaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is an amino disaccharide, a member of acetamides and a beta-D-glucoside. It derives from a N-acetyl-alpha-D-galactosamine.
9547168	6.7979183 14.948438 4.0823364 -11.524937 0.85729873 -11.968899 -8.061718 8.33793 -12.094183 10.341115 18.731527 -12.879629 5.7763143 -1.8434584 -0.60435325 -7.0668473 4.532881 12.291229 -21.296318 2.759357 -6.834387 -4.877969 0.059786126 -19.870405 -8.812345 10.943203 1.1694839 19.037806 -11.058238 -11.108494 0.8818963 -9.262734 -5.044337 9.553263 20.016579 12.153016 -4.4773726 22.922861 -1.9079037 10.647882 -2.1329021 -15.370857 -4.0699344 -7.0694404 -19.38294 2.371282 -1.5541474 5.347975 -3.9083836 9.918472 16.955193 8.910928 12.6734 11.298866 9.419047 -13.121895 0.04631888 -1.2910042 -1.6655884 -8.053085 -1.4843771 -20.145676 1.8081437 25.75245 8.0022 2.8958883 1.5220672 -2.6855917 11.198424 -8.821418 2.8328469 -1.7334199 -11.40907 9.157969 -3.1418428 4.2237854 -6.6755443 15.027303 5.596691 5.107436 -10.009772 -1.4949582 2.0061853 15.819233 3.3018453 -0.6631432 5.180706 4.7897034 23.216763 -15.122821 4.2862997 8.4512 13.899438 -3.9210665 -2.584568 -1.9167104 5.5175004 -1.0969007 10.027591 10.435699 11.15204 7.1273055 -11.183916 -2.4928887 -17.807348 8.556851 2.5072217 0.4216939 8.038458 17.62867 -9.321217 4.982135 -18.37903 -5.2623544 1.3649293 2.7203214 -9.84042 9.58005 12.870515 16.243029 24.99374 3.8649354 -6.8371773 -0.23433025 13.14418 -32.46529 17.884308 24.685875 -2.071513 18.414665 20.945963 -12.487341 -9.719485 9.377068 17.96754 -6.0258484 9.239597 3.902326 25.04654 5.885707 -9.348691 0.84812486 1.50736 8.722329 21.158663 -30.4125 -8.123012 22.36643 -17.114668 1.8160157 4.811471 -0.40997994 -17.843697 4.082715 -8.046368 7.0186076 8.8071995 20.767002 30.220694 -5.4737806 -21.540812 7.1452436 -9.909429 -12.25009 16.103563 0.6018008 11.802553 18.425581 -10.744222 12.567776 7.511229 16.683348 -1.1538306 3.929106 -3.68067 0.55145776 26.902534 8.147652 -17.354662 -17.113478 1.1907879 3.6156723 -9.296021 1.7091458 14.783304 7.1717286 -3.829875 -0.6140739 9.265503 13.804958 4.0304327 24.731646 0.06026707 -2.9570982 1.6774673 6.1676855 8.611738 10.933489 7.793645 4.1090684 -10.297813 -0.31251648 7.7675643 5.068707 6.4834924 -10.217861 1.7432208 -2.7773542 3.306178 2.0044813 -8.417134 0.85451317 11.208007 -17.595306 2.7790372 -3.139895 -5.9969583 -6.7646074 18.454266 -6.658719 -8.89618 14.419386 -11.785066 9.86129 -33.292137 5.877868 -13.185263 -0.13845026 -11.344676 10.903959 6.511251 5.590647 -7.637855 -10.645846 3.150318 1.3328198 23.431126 -3.3922439 -12.828253 -5.0331507 -2.660803 -2.9557517 5.452311 -5.402921 4.7384634 6.6487217 -0.22400984 -2.564234 -6.1027546 18.634735 13.974777 -0.039541453 -2.634247 1.739504 6.0470095 -6.8232803 14.121882 -12.850879 -14.228812 -8.02786 6.117799 -10.465329 -3.053582 -8.657229 10.582893 0.1643117 6.2312336 -10.490553 14.822365 -7.3569407 -9.67481 -4.6079836 3.2286618 2.3312562 1.8913201 25.824718 -6.22601 -7.396991 14.805298 -7.4753795 -9.155422 2.8241258 -8.611312 -0.76661426 15.77109 10.235728 4.7410264 -8.526562 12.388628 10.972308 13.570498 2.5687082 12.089203 -2.4032009 9.062495 -9.141012 6.3290353 1.1720322 5.6744375 8.585396	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate(2-).
25202309	0.04007401 0.5340206 1.4132694 -1.3725452 0.74698126 -2.2337797 -0.54650646 0.6719124 -1.3018018 2.571348 2.3247652 -1.2337743 0.7107132 -0.61907303 0.37634468 -1.5587755 -1.0388923 -0.3568452 -1.862607 0.60913193 -1.9362581 -1.9504281 -2.6388004 -3.5290184 -0.0618888 2.1616802 1.2089363 3.1863174 -1.452894 -1.7582743 -1.0550807 -2.5239742 -0.4298847 2.235331 1.7676716 1.306407 -1.4280051 2.724169 0.9667291 1.8356463 0.015940845 -2.1221094 0.50193655 0.5227779 -2.1970797 -0.030605616 1.00633 0.61403424 -0.5050824 2.5128734 2.8094172 -0.74484956 2.3120558 1.8123404 2.007036 -1.6089128 1.1917464 -0.21709451 -0.26582322 -0.82757604 0.084518194 -1.746987 0.8507908 2.8242862 -1.535037 0.7110449 0.019721813 -0.2203223 -0.48109806 0.48722458 0.5654564 1.2595453 -1.5189592 -0.16492765 -0.48119074 -0.103225246 -2.1564016 0.08122025 -0.2551212 0.74050766 -1.8634557 -0.72634184 -0.27042595 1.943233 1.2535009 -1.494309 0.25848654 0.3082105 1.0303276 0.7908508 -0.600673 1.6805202 0.41324076 1.5065058 -1.7077146 -0.9091072 0.5619253 -0.013237916 0.14852552 -0.37041554 0.03807962 1.514027 -0.13058242 -0.5475205 -1.4364773 -0.3772928 0.2627591 -0.8839212 0.89376837 1.8381959 -1.4269011 -1.203503 -2.5500486 0.8710548 0.27170414 -0.8135767 0.39676398 0.14919713 1.1877285 1.8865463 1.2624285 0.63689417 -0.6444578 -0.38725722 0.43782324 -2.681833 3.5663464 1.5429338 -0.11044626 1.1856815 2.4525487 0.10755752 -1.3762606 2.288721 0.41690627 0.425956 -0.008743172 0.84857064 3.8440673 1.9729435 -0.40717837 -0.08629865 0.3131202 3.0130353 3.148734 -2.4977846 -0.1890549 2.373814 -1.7861197 0.8915347 0.4039865 0.900255 -2.1783087 -0.15135485 -0.06901668 -0.21753325 0.94037485 1.6327993 3.1123657 -1.5205563 -3.5702238 0.8878051 -0.691242 -2.7387981 0.98310906 -0.92264396 0.82644755 2.5854254 -3.620611 1.670635 0.6206205 2.4976745 -0.0091234 0.25611264 0.66731954 -1.3120893 3.5900161 2.290855 -1.7038733 -2.9997904 1.6001054 0.066107 -1.3098937 0.042569786 0.70096856 0.8073496 -2.3234735 -0.34206265 1.0556964 1.4249835 1.9745027 3.040051 -0.124501035 -0.6662136 -2.2936316 0.7059764 -0.38417885 1.38703 1.8376827 0.45069376 -2.6565106 -1.548706 0.4689784 1.9364227 -1.5014218 -0.14690393 0.93221843 0.15842712 0.9722947 0.7655853 -1.1768214 -0.17327678 0.7397483 -1.7010374 0.86342853 0.69786173 -2.01982 -0.51174617 1.4619368 0.13060313 0.023372322 2.7709775 -1.2566253 1.3442914 -3.1984446 0.42733094 -0.75746655 0.5482749 -1.58416 1.4309394 0.27419156 1.5099542 -1.587249 -1.168937 1.085483 0.4561991 2.3970792 -0.2610366 -0.12472388 0.7543161 1.8068463 1.9659821 0.44481495 -1.0333036 0.13036977 -1.373376 0.32079014 -0.3743415 -2.466537 0.62707365 2.0685227 0.21751031 -0.14350528 -0.00093373656 0.23167168 -0.52544796 1.5877922 -2.8353758 0.16564544 -0.6881434 1.117187 -1.4301955 -1.4031496 -1.620289 0.95683914 0.9687078 1.9297918 0.3608615 3.0214796 -0.18797629 -1.3316622 -0.08444733 2.3380504 2.588632 1.6342777 -0.7532007 -0.23053856 -0.93086576 -0.30855167 -1.1307012 -0.8531877 -0.014102489 -1.1219804 0.02775772 2.355163 0.11619544 0.10631937 0.7512009 1.7417425 0.6744485 3.2724009 0.5956042 1.2403657 -1.0295286 0.45158112 -3.2746203 0.53182113 -0.3815418 1.2294022 0.14687794	S-acetylcysteaminium is the organic cation that is the conjugate acid of S-acetylcysteamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a S-acetylcysteamine.
31226	-0.32941914 3.1847446 0.0038208812 -2.9196467 0.0484158 -3.9335358 -3.9434464 1.8194432 -2.3512545 2.2070947 2.2495122 -1.8452251 0.7347998 1.8963716 1.2440827 -2.0571768 0.96457046 1.1352364 -4.2348638 0.8654243 -1.7900145 -0.9954133 -0.59524095 -4.3598366 -0.67066866 -0.8687843 -0.08993968 4.540691 -1.5518202 -2.6503353 -0.90759534 -1.6223881 -0.050083883 0.6894214 0.98976296 2.2420955 1.1180549 3.1223776 -0.07156061 0.6007325 -1.732386 1.5353656 1.9471986 -2.7151341 -2.978488 -1.8977718 2.42934 -0.42890486 -0.5384187 2.4795141 4.394525 0.23532204 1.3562417 1.637991 -0.69929755 -1.8819315 -0.7223258 -2.874675 -2.1189306 -0.23007156 -0.68618083 -1.0497986 -0.0050503537 2.9344387 0.112228364 2.4964614 -0.61352426 -1.59505 0.8062246 1.3638611 -0.19945912 2.0519738 -2.62029 1.6175954 -1.2321081 -0.57983696 -2.7779665 3.3964443 1.2512097 2.974292 -0.86635256 -1.4622416 0.7199551 0.7486793 -0.71669006 -1.0572308 1.8303363 -0.79392475 5.183371 -1.0580764 -0.32565403 -1.4671799 0.576097 0.7810424 -0.06442482 -0.5025119 0.7284796 -0.4314223 -1.8964092 0.14303362 0.15208966 -0.44978952 -2.0962079 -1.9095538 -0.7598659 1.1992646 0.70063514 -3.1654828 1.1938407 2.2982688 -1.1270736 -1.9785665 -4.37935 -1.1103009 3.2065184 -2.0639503 2.4402428 1.8581508 0.5467584 3.6047642 1.147416 0.2472547 -2.4439163 -0.6967475 3.490229 -6.0672493 2.8424876 4.220845 1.4721142 1.6176112 4.4865184 -0.44119555 -4.0891995 2.418429 3.6674137 1.9906452 -1.0881994 -1.0172863 3.575611 2.4366875 -2.4742534 0.43416107 -0.9225152 2.1823616 6.2266397 -6.672617 -0.8811904 2.22374 -4.0677185 1.6418788 4.5807123 -2.4517202 -5.652821 1.1061733 -1.3022306 1.0233693 2.1937118 1.7528772 3.8978837 -3.9458244 -3.5759363 0.14654909 -2.1462932 -3.1643157 2.8771887 -0.78589535 5.857432 3.2266035 -3.2469788 0.5003912 1.7691329 1.9834946 2.6989906 1.0413898 0.864224 -2.8798318 4.9756737 1.8766586 -5.581512 -3.3132098 4.1121798 0.17637786 -4.1682024 -0.33407706 2.2599993 1.4325781 -3.5798197 2.1435556 -1.0004619 0.9733149 4.0376267 1.4761205 -0.08969729 -1.5504692 -1.4948663 -1.2443404 2.3645535 2.008493 0.67570406 0.57851374 -2.2955508 -4.1494436 0.6393672 2.7567797 -0.066234246 -0.94379723 0.9488212 -0.06896399 2.5554478 2.2150493 -1.2721113 1.8270756 1.3379245 -1.7593393 1.7684914 1.2067722 -2.9190092 0.57101953 1.7355825 -0.64195126 0.6973478 -1.7908612 -4.0643096 -0.0731169 -5.745816 1.1385803 1.9641746 0.3481642 -0.8918263 -0.32197422 1.0361466 4.303231 0.018710524 -1.7396196 -0.7689581 0.8967056 0.8820771 -0.19645134 -0.7492516 -0.48875716 0.49561828 -0.88707197 -0.6606849 -0.52963144 0.07092264 -1.504709 1.8591465 -0.004758328 -2.597916 1.570139 1.4965712 2.8255157 1.4805024 -0.93208486 -1.7378002 -0.486745 2.0707612 -2.9883568 -0.3134452 -3.0257995 -0.29550034 -1.8570558 -2.7306497 -0.28987944 -1.5543182 -0.5144892 -1.7728747 0.2552407 0.85894275 1.107251 -0.49135822 -1.4889969 1.7747315 4.173095 4.643345 -0.24973707 -0.18355012 0.7151737 0.4336309 -0.087208025 -3.7620893 -3.3194458 -2.9205534 1.9121497 2.872499 -0.5850843 3.4754248 -1.09549 3.2251854 0.61530584 2.8879232 1.4280514 3.7155142 -1.2944207 2.0155804 -3.566677 0.6924735 -0.3317905 0.8262479 3.1964893	3-phenylpropyl acetate is the acetate ester of 3-phenylpropan-1-ol. It has a role as a metabolite and a fragrance. It is a member of benzenes and an acetate ester.
136662822	-3.4124947 8.391017 -2.6479816 -2.3993454 -3.7895713 -6.996445 -4.263564 2.7060416 -1.8894095 1.6369915 4.995193 -8.948656 1.0990717 6.914563 1.9529881 -0.929945 1.3540255 0.9597899 -13.316536 4.570742 -7.3951497 -6.77822 -1.5570358 -6.5904827 -2.7541404 1.6876504 -0.6747562 5.083597 -3.180626 -8.534592 -1.3441527 -5.575291 1.7103138 7.0473037 4.7291336 5.2189994 -1.4601907 3.5569685 -2.4996738 1.0051668 -2.3872335 -0.65306175 0.95117104 -5.4412217 -5.0396647 -0.9742879 4.487568 2.9417543 -3.308309 5.7272115 8.523041 -0.036355168 3.4289312 4.994682 -0.19219413 -0.42739406 -0.49503082 -2.262226 -3.2338586 -1.0432457 -0.8305538 -3.4984033 1.9885628 5.4066124 -3.2621334 0.57108545 2.8584733 3.3470922 -3.1455922 1.4084045 0.031052232 5.2012753 -3.0209944 -0.8498451 -2.5150118 -3.0068297 -4.4958415 6.809679 5.668938 8.698337 -0.27881742 -6.3439755 2.280112 5.2122893 0.4689841 -4.137022 5.4754558 1.0659485 9.7630205 -2.4102054 -0.8618694 -5.14245 -0.9939349 0.5423992 0.84467185 5.977999 1.2150801 0.4101685 -6.763042 -0.27814245 0.42933145 -2.5504363 -7.565028 -4.7792187 7.2405725 -2.4212816 1.0583341 0.11746782 -1.3719195 3.2611353 -4.0552225 -5.177516 -5.751163 -2.112571 7.721784 -2.4215825 0.96739477 -1.5393462 3.4826102 6.7538714 2.436271 0.7032195 -12.2392435 -2.6386135 7.1668983 -6.6541505 7.4147654 8.7605715 0.588877 4.012804 6.2649927 0.07393642 -7.5554624 1.9984683 10.507704 0.16517857 0.022824451 -3.0072389 9.172162 4.560666 -3.429561 -0.8081242 0.3983184 6.179324 12.236838 -5.8844385 -3.2413855 6.0529037 -5.170393 1.315955 5.995059 -0.6783474 -15.948855 1.9297907 -0.26071015 0.16384302 8.444054 4.4811797 3.792583 -7.015921 -2.2953086 0.33041263 -6.0796905 -1.6447166 5.082763 -3.2493668 13.5274725 2.0412545 -4.6024094 -0.71132874 -1.2599812 4.7505546 5.9833984 -4.121576 -0.06931369 -2.3457196 8.888569 5.3935733 -4.615399 -1.9263903 1.2346694 -2.5817585 -7.8384233 -0.43366432 5.0243444 -2.0399814 -4.5365415 4.5634565 3.7368321 2.1574078 9.028519 5.775693 -0.095237404 -3.0889862 -2.5986447 2.0042646 6.4100595 0.5187123 -0.18307473 -1.5825794 -1.01788 -5.927286 4.802039 4.8466153 3.6357267 0.31910425 -0.09639412 -4.3710775 4.966753 2.3981307 3.6792278 5.4368153 3.533042 0.16514468 4.590428 2.6123483 -4.2531686 3.7253873 2.3748713 -2.3573887 3.000349 -8.814427 -2.2701793 -0.28656876 -11.005747 -1.7660658 1.8790106 -1.877047 -2.8633099 -0.1420677 1.5633005 7.5503182 1.5731869 -1.045862 0.6251934 -3.4252582 1.0447866 2.103911 -0.7915862 -2.977879 1.5244373 -6.8702054 -2.5695326 -0.18546839 3.4028618 -3.3859982 0.8163516 -0.309919 -4.256573 3.629294 7.3507113 5.013726 1.2043993 4.091602 -1.7861335 -0.007988825 4.0698023 -6.6642103 -0.9645561 -2.9367619 1.0717796 -4.4208584 -6.7466497 1.4574164 -4.873909 -1.196576 1.8132297 0.4958661 5.820313 -0.04919827 2.8195395 -0.79776895 -4.9549737 6.6300845 10.453685 0.8378075 2.6964495 2.6235003 1.2271465 -2.4535043 -6.1301155 -5.953998 -4.135286 5.8557215 11.427942 -4.2254796 -2.701314 3.3535159 8.746953 2.5844522 2.733475 -1.5799614 11.377375 -6.359876 1.6644831 -7.487209 1.8796182 -1.5785856 3.394604 4.4882555	5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil(1+) is an organic cation obtained by protonation of the 5-amino group of 5-amino-5-(4-hydroxybenzyl)-6-((2,3,4,5-tetrahydroxypentyl)amino)dihydropyrimidine-2,4-dione. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil.
139036294	1.1247339 2.6592505 1.1928667 -4.0554743 0.22549763 -5.097144 -1.3990364 2.5182583 -3.1524966 3.578483 5.8443937 -5.629295 0.1898568 -2.5133972 -0.12359111 -3.9491076 -3.1113148 -0.7558404 -3.8759716 1.8575289 -5.861242 -4.2787585 -3.50077 -4.648491 -1.2666743 3.0164948 1.1960452 1.8804535 -1.1581992 -5.029012 -1.0629594 -3.808346 -0.4502314 3.5270748 3.8287702 1.8239826 -2.2247488 3.8245986 1.9632462 4.9102626 -2.9925513 -4.1473722 -1.2861074 -0.021219961 -3.3493116 2.599169 1.2606243 0.34835824 -3.0039272 3.1261477 5.6651106 -0.23237537 2.8360047 2.877462 2.899978 -0.98313713 2.449607 -0.7562439 -2.83791 -0.72994334 1.4327364 -2.7389138 2.351359 1.4716487 -2.1296148 3.2284858 2.1674874 0.12938319 -0.7972403 -0.16780484 1.1664009 1.0079961 -4.3022256 -0.14514615 -3.6571848 -0.93299353 -2.2549613 -0.08112365 1.0368464 3.1635175 -3.2760503 -2.911268 -2.8791442 3.3193774 2.7624087 -3.2697668 0.8459988 2.97995 1.2336946 2.6035888 -0.53508955 1.4896683 -0.88815856 0.72256076 -2.4325511 0.9080076 0.87365776 -1.4451599 -1.2880666 0.8836108 2.4119213 0.9984415 -2.5734003 -1.5031887 -1.5671262 -1.1027519 0.5751283 -0.92041594 0.5110946 2.5287104 -3.9195127 -0.7252758 -2.909604 1.0300639 2.563801 -0.9185279 0.8064726 0.7630826 2.5432553 3.678087 4.5043926 -0.779675 -2.994153 -1.2494386 0.8429313 -4.4165483 5.1219263 5.997803 -0.4484919 0.27196375 4.573353 -1.6250885 -3.032953 2.642683 0.7501425 0.1748572 0.754003 -2.087558 6.946911 -0.95353913 -0.7139289 -0.9739531 2.0625784 4.142733 6.0914307 -3.7427704 -0.02015093 4.847553 -2.3540916 0.5331156 0.8910553 0.40989202 -3.9297352 -0.70560896 0.27739012 -0.21490468 3.6287525 2.164901 2.7205908 0.2518034 -4.3105493 1.1092509 -1.6059699 -3.0554357 3.1982403 -4.3349757 5.117616 3.3518295 -3.9231908 1.8329668 0.22742975 3.86209 0.8078607 -0.93619287 2.147499 -1.7055228 6.613679 3.3845844 -3.9006395 -6.502431 3.8459425 0.18137407 -3.278106 -0.1710304 1.6917634 0.6670654 -4.1028657 1.1149274 2.359402 3.455734 5.211267 6.7054315 -1.11065 -1.4608968 -4.777782 1.2331706 0.6640593 1.564252 2.2045932 0.3161639 -3.8282275 -1.7563547 1.306575 2.686193 -0.62333894 -2.1248455 2.074978 0.6844249 1.8244884 3.3230896 -2.0028057 1.5080956 0.062925905 -0.40078285 2.2090082 -0.04183851 -3.5305116 0.13733141 1.4672772 -0.09056994 0.88702977 1.2396317 -2.3422546 0.24005176 -5.3486323 0.022330448 0.14505509 -2.2382317 -2.7881725 2.87362 -1.2956575 3.4651544 -3.2163534 -1.2777514 2.9491582 0.19999197 2.3009646 -0.06014967 0.45793498 0.8122886 3.1708024 9.429455e-05 -0.93439317 -0.875044 0.7776738 -1.8965933 0.63279593 0.7996621 -3.9758646 3.0269642 2.8521376 2.29969 1.6924057 3.4081614 -1.2899789 0.3720278 3.2421029 -5.303401 1.4420918 -2.531589 1.9837099 -2.6006703 0.5174442 -0.85577506 1.7895384 1.3565001 2.5375583 2.152653 6.081958 0.23147492 -2.1770456 0.6557453 3.3362308 3.6296763 4.514231 -1.2037078 1.95684 0.644241 -0.09849495 -2.1189647 -2.312369 -1.318536 -2.4212627 -0.32590735 5.2235627 -0.3563202 -0.019291759 0.2506246 1.9176365 -0.11938737 7.304366 1.1902236 1.7700979 -3.0885785 1.380512 -3.7581694 0.0061681643 0.7592784 4.0021896 1.2838233	N(omega)-hydroxy-N(delta)-methyl-L-argininium is an L-arginine derivative in which the omega-nitrogen atom carries a hydroxy group and the delta-nitrogen atom carries a methyl group; major species at pH 7.3. It derives from a L-argininium(1+).
135924346	-0.108506024 12.936433 -9.830068 -3.0662134 -9.429997 -15.965197 -13.098589 0.6882634 10.114503 8.1526375 8.642515 -12.439768 -5.288087 30.81816 12.406219 -1.080379 19.713528 -3.049283 -30.819668 12.27561 -8.956166 -21.1199 -9.724375 -5.8309207 -8.257161 -2.158938 -1.8128353 23.321917 -4.3368144 -12.404249 0.8366959 -5.887728 5.521872 14.620853 18.940542 3.8006172 -0.7481253 11.231259 -2.2133973 -3.8825433 -4.395231 6.739279 4.0741343 -15.675604 2.0214827 -8.220351 9.060545 -7.486769 3.6064038 15.60521 16.393974 -10.128554 13.296323 4.598072 6.284305 7.1305285 -12.241199 -1.015257 -10.332291 -3.2063615 9.023514 -8.43659 -5.965125 13.688168 -8.081938 -0.34350592 5.5230684 17.512926 -0.28791854 -1.3679839 -0.22582275 1.3164169 -15.226717 -3.076798 -0.28993353 -11.554222 -14.138363 23.170116 16.211042 19.45993 -9.452853 -9.516623 0.34144273 10.606743 5.2583604 -11.554336 4.0321198 -9.296397 22.18333 -10.554338 -5.9986243 -2.9742413 0.5738867 1.2765325 -6.8486276 10.174813 3.9392724 6.0161676 -6.0942106 -4.3372574 4.8664665 -20.516106 -20.183058 -2.1269882 13.730276 5.1297927 2.7912881 -14.312797 -1.0793577 1.64303 -9.654784 1.5184615 -4.8767405 -3.6659853 22.251863 -10.080303 0.007987738 -1.0909989 14.329038 13.442771 8.7902775 -0.054888114 -11.158273 -4.170007 15.86723 -25.268795 25.903784 7.5633335 -11.713725 14.879721 6.7220845 2.714301 -23.686092 13.340732 28.306332 10.445085 4.544849 -1.7424937 15.149794 24.324251 -5.4683046 -4.2227163 -7.5954866 7.4781075 19.470757 -9.792605 -9.679512 14.304141 -15.697704 -0.92780477 8.233977 -4.516235 -32.297398 6.3649354 -4.2652016 0.46803468 17.465178 9.637549 9.883424 -12.731745 -15.078904 5.907592 -9.974334 -5.1740975 8.99596 -8.90673 29.46239 17.382732 -18.64529 -9.792854 3.9309664 15.687445 10.294627 -0.33115667 -1.789971 -4.0081964 5.9134455 13.381194 -3.74997 6.045231 0.5147928 -0.50102973 -17.332975 -9.529038 5.6632643 -13.955038 -17.57756 11.128341 3.3417985 5.557245 14.606521 6.612385 2.6728587 2.0353692 -3.7890525 -1.8388062 9.000328 -7.7203164 1.5470705 4.8958454 4.0489364 -11.672579 6.1071596 16.96543 1.8967869 4.125021 6.8045325 -8.6807995 9.83429 10.277852 0.076753005 7.7527504 -2.1351738 -4.643963 3.2361426 1.4504552 2.1758978 3.5942688 -2.5635517 -6.411855 5.555019 -17.489794 -6.0621576 -1.4824592 -10.313525 -12.922602 2.400035 -6.098234 7.1791873 -5.5719576 9.473962 13.482658 8.111952 -5.255802 0.0753825 0.9780085 2.5890715 -0.96633834 -6.0423384 -11.521568 -3.8849337 -10.502769 -13.148159 1.2484306 0.4951215 -5.7490582 5.232099 0.8820417 -8.309662 -9.993977 8.867753 9.896968 3.8310592 5.0799 0.058773987 5.378156 8.968856 -15.302648 2.1261907 -7.332249 -8.716766 -6.9624925 -14.001842 1.7914516 -13.208761 0.42694724 1.4953679 0.4140976 5.8320317 7.251353 7.2066274 -6.1892805 0.7307805 15.7931 15.76417 -5.895237 6.441709 6.4447966 0.21577728 -3.6338074 -23.750753 -6.4282928 -10.873697 14.47944 11.701867 -15.677352 -5.2178164 -0.15718526 11.468143 3.946529 1.5003996 -4.6690297 26.093967 -6.6246777 -0.35619193 -20.857187 4.021294 -6.429465 1.0440466 9.326556	2'-hydroxyrifampicin is a mamber of the class of rifamycins that is obtained by formal N-hydroxylation at position 2' of rifampicin. It has a role as a bacterial xenobiotic metabolite. It derives from a rifampicin. It is a conjugate acid of a 2'-hydroxyrifampicin(1-).
7392083	1.1536443 2.6790366 -2.399445 -0.34095877 -0.82285935 -3.161003 -1.1758763 -0.33343017 -0.71566194 1.6879623 -0.5446723 -1.1135722 0.092119604 -0.21875244 -0.35611126 -0.6548811 0.9083531 0.6879621 -1.9784892 2.2797723 -0.6135142 -1.4737201 -1.3252604 -1.2859446 -1.5002537 0.9284842 -1.1223097 -0.44180945 -0.43794715 -1.4710804 0.20368983 1.5867273 1.2489634 3.939544 2.77081 0.7992339 -2.055853 0.20134601 0.81637406 0.45077097 -1.4731501 1.61128 0.80851173 0.98917776 -1.3102897 0.68680537 0.70070225 -0.31352052 -0.7879373 -0.40411845 0.36844122 -0.11796415 0.9509464 1.0132608 -0.030763112 1.7809415 0.8468579 0.31252947 -0.90870744 -1.6726366 0.9679868 -1.2094119 0.4610226 2.382031 -3.1254487 0.05429734 0.5737961 2.3421805 -1.5496341 0.3227961 0.219264 3.1489506 -4.015878 -3.2071133 -0.24634546 -2.6305182 -2.950465 1.4617301 2.63461 2.575049 -0.19301608 -2.3471808 -0.10509441 3.2895145 1.5129454 -0.15663096 0.3147804 1.0667243 2.3747098 -1.6146735 -1.8666706 -1.3053457 -1.9418445 1.7413561 -2.0169117 1.3699794 -0.016583681 -1.1824743 -0.79041016 -0.91767 2.4786918 -4.2394595 -1.9982316 -0.93445504 2.6669478 -0.35531402 -0.95853853 -0.8285601 -0.9812616 1.9863913 -0.8739389 -0.6353367 -2.0024061 -1.5591046 3.1265144 -1.8644034 1.4685802 1.1875687 0.9253004 2.4186156 1.2280715 -1.8557462 -2.2916532 0.030670546 2.95669 -2.9585717 5.3863783 1.6917733 -1.2108481 1.6780413 0.97447544 0.58135045 -3.3455071 2.1501057 5.334619 -0.14458518 1.0264208 0.261288 2.962887 1.8141385 -0.8078909 -0.50418985 0.43881774 1.435901 3.0925546 -1.314955 -2.535344 3.8853106 -2.8703916 1.4193535 1.3534029 -0.2671852 -1.6800611 -0.13049266 -0.8710621 -0.92547864 3.6778798 0.7248216 1.9399415 -3.6590064 -1.6539843 -0.8608855 -3.2402189 0.4154937 -0.15679377 -2.399039 6.1529865 2.453118 0.24689348 -1.1627742 -1.0587528 0.07407902 3.0429688 0.035474822 0.6839944 -0.7481766 2.1549 2.6803625 -0.8380258 0.5423089 0.2824722 -1.3622568 -2.3491192 -1.5691113 2.1807804 -0.43229127 -0.5549847 0.10548392 0.8857953 -0.7232133 5.538929 0.80574715 1.6345465 -0.61943144 -1.3427124 0.5568904 1.8047338 0.22694439 0.29277706 -1.2330971 0.6051922 -1.7323873 1.25595 1.8646923 -0.47655675 0.75924724 1.3011332 -0.73897165 0.7224528 1.2526919 1.5538146 2.5479484 1.7682421 1.6959637 3.5920475 2.6434486 -0.7373234 -0.6260486 -0.45615593 -0.4219378 1.8836536 -3.6567886 -1.0402553 0.27484468 -2.9774752 -1.9670864 -0.12269021 -0.9325449 -1.001074 -0.51200026 0.0694434 1.6091677 0.14115228 -0.5896135 0.6909123 2.1637075 0.7362287 0.10326971 -0.019264437 -0.71354234 1.0792216 -2.2763324 -1.7965107 1.1998622 -1.5300329 -2.1525943 1.1520472 0.20450035 -0.48372802 -0.19643985 3.1880133 1.3726469 -1.4083419 1.4120138 0.3852605 2.2725909 2.956136 -2.7547266 0.85335445 -2.559089 -1.729487 -1.5503252 -2.4290636 1.2168903 -1.3485147 -1.5462248 1.5401475 1.6608846 2.451119 1.4857038 -1.4112108 2.3144476 1.4545511 1.8774272 2.2344196 -1.5042531 0.4231464 -0.5071406 -2.5452366 -0.95946074 -0.71928 -1.423373 1.32063 0.6515031 0.2525017 -2.8092449 0.25210083 1.0960222 0.9191574 -1.1039519 3.3503857 -3.4813643 2.0892198 -0.37647405 -0.7032907 -4.3760147 0.45251277 0.11058657 1.5237143 0.011894196	D-2-amino-Delta(2)-thiazoline-4-carboxylic acid is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has S configuration. It is an enantiomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid. It is a tautomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion.
11196723	-1.8005718 6.1829762 0.7762772 -0.9048129 1.859933 -12.480873 -4.174185 2.0219853 2.7519603 3.2368033 2.6090002 -6.1750374 -4.1083093 7.944467 3.457232 -1.712312 3.2684755 -2.2222276 -14.159082 6.260974 -4.5839033 -5.5001054 -5.1341333 -3.908743 -3.1160598 0.49458882 -0.9156168 4.6049256 -0.4802897 -5.150755 0.15582962 -1.1003612 2.9275584 3.0964928 6.3938947 1.0415144 0.6678522 3.4772267 0.87428474 -0.15828204 -5.9993415 2.822904 1.1897705 -0.3833896 -3.3818703 -0.6033045 3.7348897 1.5306331 -1.2582972 8.081549 5.9525313 -0.9021062 4.7959614 0.8693555 3.94152 -0.94687915 -3.5227153 -0.012001514 -4.006607 -0.8379225 1.5897049 -3.1251817 1.5899419 1.7543597 -3.6149614 0.61618084 -0.056349218 1.9439194 -1.2185783 -2.6623108 0.49686518 3.6920922 -3.5683935 2.8301892 -0.951063 -2.0449855 -6.6376724 6.9598956 1.0300788 3.1592445 -1.1964757 -4.473113 -0.6324716 1.1201272 -0.09718901 -1.1086023 6.2310987 0.48282644 5.430655 -2.8329878 -0.5733166 -4.6700397 0.3065107 1.0342075 0.07308749 -1.0349684 2.214233 1.952561 -3.6571388 -1.245775 -0.07007769 -0.70499384 -7.706327 -0.7950762 5.807046 1.5535477 1.325661 -0.6162098 1.4729592 3.089245 -3.262511 -0.69615924 0.21106827 -2.7154927 9.017814 -5.5357943 -0.008926943 1.9468985 5.076659 5.666555 4.497605 -0.25768846 -7.800233 -1.4627407 5.8614016 -9.2765045 7.5670347 6.3391185 -3.5004935 4.728717 1.8398135 2.6219344 -7.2620106 6.1934347 12.165369 3.081718 1.3487271 -3.550634 5.225936 7.614039 -2.9328885 0.26482826 3.7084954 3.2909954 13.95289 -3.8897848 -3.9463944 7.5893245 -7.815134 2.305674 9.57756 -1.9817371 -10.36193 2.1120884 -1.3956157 2.699615 8.498977 3.7081368 7.825719 -5.843632 -6.458208 -1.1494783 -6.654801 -2.8685565 3.794749 -3.3187218 17.049637 4.0584884 -4.571762 -2.2184458 2.7139094 1.3631678 6.5733166 -2.183077 1.8023095 -1.4384326 6.0317063 2.9391317 -3.168933 0.9991813 0.3714182 0.39435184 -5.7562523 -1.1630732 3.3499613 -2.066539 -1.5089524 -3.242894 -1.3033483 -1.8374034 7.502709 -0.8996637 0.50559926 0.7024325 -2.9754076 3.0768576 1.3766443 -0.3917421 -0.59956104 0.12814659 2.1323917 -5.3780947 2.5324829 6.0656543 2.8374178 0.99248415 0.32752538 -2.583595 4.033404 4.926173 1.4521568 2.8957481 -2.9585602 0.94502866 -0.10154155 4.508988 -1.1805483 2.495471 1.0166651 -5.1544514 0.36561856 -7.5237665 -3.3456218 0.5855096 -4.617458 -3.8581882 -1.8624345 -0.9778817 3.2915177 -1.4125727 1.7394885 4.628623 2.2954438 1.6649227 -3.7076876 -0.82702184 3.2774267 1.5493566 -3.658566 -3.0906746 -1.1974928 -4.852838 -4.3930044 -0.2665828 2.88714 0.28965643 2.0759962 -2.580227 -3.7489052 0.45169514 3.092069 5.649325 0.4892186 0.74274516 1.0092816 4.4481964 0.781015 -7.7613215 -4.0231614 -1.5033745 -3.9694204 -2.5883458 -1.5223249 2.6667426 -2.4023893 -2.6352582 1.7014048 1.7678411 2.8366377 2.328248 1.7537227 0.0771741 1.6956838 3.2284825 11.2389765 4.6812243 2.2887716 -0.49028265 1.3434 2.6242652 -1.5193876 -5.449724 -2.0437713 2.5462408 5.0043163 -4.865891 -0.8233516 -4.1185355 6.440238 1.491441 1.9892563 -0.87487257 10.81177 -2.0543585 2.5714428 -6.6771655 -0.587834 -1.045664 2.9979424 3.370439	N-(beta-D-glucopyranosyl)indole is an N-glycosyl compound that is 1H-indole in which the hydrogen attached to the nitrogen has been replaced by a beta-D-glucosyl group. A (non-fluorescent) constituent of the death fluorescence compounds of C. elegans. SMID ID: iglu#1. It has a role as a Caenorhabditis elegans metabolite. It is a N-glycosyl compound and a member of indoles. It derives from a 1H-indole.
135886626	-1.4743385 5.4868402 -3.5777633 1.1839656 -2.224963 -4.786988 -2.5226753 1.3368772 0.77739805 -0.20005275 0.9626118 -5.180048 -0.058105662 4.4228363 -1.8022249 0.37921226 0.5507822 1.2143555 -8.674761 3.4407399 -5.461025 -3.555519 -2.4673147 -3.5988982 -4.525422 0.7407743 -0.29303107 2.3206756 -0.73583305 -2.3928049 0.540723 -1.3549664 3.0076153 6.969268 5.549666 3.6478086 -1.2181072 0.20216885 -0.33383617 -0.9954884 2.0960097 0.8094718 -3.800354 -2.3557005 -2.9245548 -0.7332463 1.3192315 2.2750478 0.8464551 2.2482553 3.0452394 -1.4563634 0.60427475 3.3462563 0.63029426 -1.2923949 2.2732406 -1.7229594 -3.3641114 -1.4085522 -1.367675 0.5369923 2.5077586 3.8020642 -3.7517257 -0.16880763 1.8965373 6.78092 -1.4372636 -0.1616653 0.8381146 4.1701117 -6.336896 -4.616808 -0.7321461 -1.8891906 -4.324047 4.6719637 5.6396523 5.670513 -1.2307425 -4.6283727 1.2337694 5.7010055 0.24588127 -1.60585 2.9116077 1.5816125 4.6584334 -3.399669 -2.1586962 -1.9082553 -0.5978997 2.308288 -3.3502023 5.0853596 0.21070442 -1.8064295 -2.2136683 0.0974426 0.671811 -3.2002623 -5.781911 -1.7886717 6.1955314 -2.2351437 1.3942592 0.9516698 -2.3494024 3.8613691 -2.3551252 -4.086106 -3.5732524 -1.5632747 6.644306 -2.910003 1.9074028 0.6948948 3.7252207 4.761071 2.4640496 -0.8247714 -8.8535185 -3.1745872 5.4050274 -2.7812142 9.64308 2.0358722 -0.4018506 5.3972254 5.052451 -0.88198704 -7.9102097 3.3977609 9.990418 -0.013271555 2.3897152 -0.17592548 6.372651 6.3385477 0.016822755 -4.637503 0.23750554 6.8422837 5.3388767 -0.67152584 -2.462831 5.267658 -4.210608 -0.009809869 1.4416493 1.4576573 -11.83205 -0.2597208 -0.24040043 -2.910881 8.774118 1.2383108 1.3383607 -6.4541903 -1.9675944 0.3029976 -7.1348033 -2.217283 1.6368067 -5.2119412 7.4593573 4.0636287 -1.6503772 -2.4900663 -3.766706 -0.44664407 4.1859145 -3.8774836 1.7930555 -1.9082288 3.0622067 4.253412 1.0678177 1.6341575 0.057687 -1.7411075 -1.4915041 -1.1966497 6.0806437 -4.4692206 -1.7462454 2.571662 3.975858 -1.2590959 7.4357615 4.018656 0.116833314 -3.18496 -3.7805107 1.5022004 2.5670328 -1.0716715 -1.2634823 -1.6056308 1.5080372 -4.2539716 4.206347 4.593525 1.2243836 2.7196753 2.0331419 -2.7788777 3.2074826 1.676658 3.2533543 4.5517964 2.597873 3.5634727 6.2373323 3.6006277 1.4732456 1.3918123 -3.0574386 -0.4973944 1.6306642 -9.172208 -2.7483346 -1.3728298 -7.473882 -3.5199997 0.9195893 -4.3251495 -0.89682746 -1.4736693 -1.8293003 3.6063085 -1.1719577 -1.1041101 1.5882123 0.33073404 2.838049 0.2971612 3.4279792 -0.86507255 2.6554797 -5.376251 -2.4034882 -0.2685402 0.3333029 -2.8909836 1.9007267 0.21378267 0.1705703 1.190774 6.5590835 1.3306446 0.15699786 4.227695 -2.1136146 2.534163 3.4422183 -6.124996 1.1508362 -1.049893 -2.1225102 -3.220898 -5.8335214 2.4718823 -4.7118974 0.8304097 1.5722872 0.9079795 3.8715909 0.66343504 1.2585207 1.2450755 -1.0178354 1.9910928 4.7693486 -1.8384514 3.4386227 -0.12429141 -0.69332373 -3.117697 -4.103707 -2.6955633 -1.2218581 3.0405414 4.0043917 -4.029155 -2.73115 1.4917096 3.3971906 -2.4327552 1.3861334 -3.166245 6.481405 -3.7469814 -1.699872 -4.669868 0.34088808 -1.1952761 0.26281562 1.2020917	(6R)-6-lactoyl-5,6,7,8-tetrahydropterin is a 6-lactoyl-5,6,7,8-tetrahydropterin in which the stereocentre at position 6 has R-configuration. It is a 6-lactoyl-5,6,7,8-tetrahydropterin and a secondary alpha-hydroxy ketone.
6857582	-1.6116693 8.934087 -5.2693334 0.045369208 3.6502466 -6.142354 -9.13022 2.9302802 -4.022396 3.2603607 4.548149 -7.859113 2.1647553 16.60175 6.11893 -2.2589107 2.518193 2.8218386 -11.017659 6.029439 -7.749641 -2.5610442 1.8417429 -5.2043924 -0.7077727 0.9470695 -2.8997781 6.63015 -1.4907082 -3.912962 -2.6114426 -0.28552997 5.9826956 6.405476 1.297181 5.4070907 2.71314 2.9533286 0.32560033 -4.2342978 2.1639798 3.1267605 1.4610302 -8.102902 -0.41812098 -3.5383422 9.456836 -4.3881936 -0.111139655 3.5639923 6.6516876 -2.2980957 4.2543077 3.5735588 -1.9057919 -2.544859 -3.6970782 -7.4823856 -6.4271765 0.5658003 -0.14703578 1.052539 -1.7803072 0.99257183 -0.9649 0.037532836 -3.8693433 4.790939 -1.995246 0.35084522 1.0505315 3.4218483 -2.4615045 -2.0434546 -1.271913 -1.3923136 -3.717582 7.643078 9.219877 7.0790634 5.9338474 -5.77702 3.8099864 0.016437784 -3.0657108 -0.6118381 2.9596643 -1.4822959 6.0071235 -5.0086036 -2.0752778 -7.4995995 0.3295232 -1.2561809 2.8743775 3.6559572 -1.1648656 -1.341495 -7.7547536 0.5649407 -5.4311533 -7.1795363 -6.714853 -2.616837 8.074569 0.23212335 3.1588287 -4.930277 0.44740582 4.005802 -5.010993 -5.371305 -4.5254636 -4.208184 10.63591 -3.903477 7.095397 -1.7830087 0.9845606 7.309961 4.159151 -2.939705 -10.440275 -3.9847891 11.366383 -5.681242 8.014936 5.170488 -0.49829042 5.1405473 6.1505275 -0.19507644 -10.490083 -0.5381409 10.220879 4.918002 -1.4756758 -4.819077 0.95295084 8.743536 -3.3564668 -2.9480312 1.8022392 6.6237965 9.50873 -2.3575542 -1.673905 0.3175803 -8.394503 3.4640312 8.75962 -4.6075583 -17.923487 0.5682032 -4.07479 -2.91281 5.543338 0.21548331 -0.67879236 -10.880568 2.9874246 -0.5235265 -5.9006844 -3.9146712 7.6559043 -4.0706644 7.3615723 2.4399261 -1.6185719 -2.7273757 -2.5068831 -3.990577 6.650769 -4.2273946 7.814041 -4.1392603 3.6612222 -2.439793 -1.0726088 5.4244647 8.690119 0.0855225 -4.1725287 -4.1467 8.436452 -4.123699 -10.359883 3.9791827 0.10617483 -2.1062312 11.663546 -1.6512299 -2.6992073 -3.9463146 -7.3666553 -1.1641363 5.230939 -2.2931588 -2.5336204 -2.9112713 3.6628885 -12.183241 2.478551 0.75255775 1.7855523 5.4964466 -0.42648953 -5.287939 8.764056 2.916028 -3.2171187 14.366477 3.4183636 2.189321 9.895839 3.0128431 -0.6522956 5.6645727 -3.2640865 -5.008203 3.0501266 -16.8959 -7.5301075 -6.2433944 -8.17318 -0.8291517 7.983763 -7.671578 5.6643324 -6.347701 2.0330005 12.017643 5.0449643 -6.2808127 -2.6733377 0.68943614 0.5664283 1.61872 5.1189394 -2.752039 3.5243547 -9.320035 -5.149507 0.6929931 -3.3665524 -4.5107403 5.666432 0.7604568 -1.9441748 3.0775325 2.9210792 6.4581714 5.1945686 1.8371933 -4.1296206 1.7822558 5.55611 -4.7235694 0.55451876 -8.435115 -1.4664013 -2.287766 -10.790842 6.987957 -12.429418 0.5625328 -2.837051 -2.276226 -0.19062665 4.7425265 1.6804376 1.1013944 -1.328465 7.986529 11.006209 -5.7074795 7.4050884 6.7620773 2.688219 -3.3369493 -6.7663517 -10.015745 -3.3551035 9.663608 3.9406917 -3.6480885 1.159467 -0.765277 5.832138 -2.5000763 -3.2912016 1.7156086 8.950025 -3.969124 1.9453186 -2.4253466 2.791149 1.4418261 0.36050212 3.8243825	Corrole is a tetrapyrrole fundamental parent that is the octadehydro drivative of corrin. It is a member of corroles and a tetrapyrrole fundamental parent.
52921670	-2.9532304 12.824915 7.7056723 -0.07781434 1.3148804 -32.956497 3.1977715 -1.037819 20.395615 6.408075 -2.0606475 -9.226907 -16.608387 13.703594 8.677608 -4.612107 8.789903 -13.16673 -39.85211 18.600468 -8.945193 -22.583792 -17.574253 -7.9368277 -15.516135 4.284551 2.85746 9.212513 2.8561316 -8.101251 3.4381232 -2.0514936 5.2816577 13.901291 28.704374 -1.3350059 -8.477732 15.830916 3.4060657 -0.50035244 -19.464548 4.7942386 -3.7026494 2.2609406 -4.292441 1.2680078 -1.6367114 11.618867 -1.5263753 33.876312 10.633703 -4.9089117 15.782377 0.8107624 23.59048 0.85475564 -6.9118633 14.731759 -6.2765727 -3.309583 6.0612288 -12.41346 0.37545702 8.990693 -8.627399 -1.7989402 5.470119 7.4103274 -2.7255683 -13.478139 1.0775297 7.813518 -12.9081955 7.7482343 1.4945023 -10.764748 -25.415741 19.27957 -2.7151368 3.057198 -11.848807 -11.496435 -7.91599 3.734743 7.619785 -1.853514 15.786264 4.4218307 11.525041 -6.1528225 -0.72699094 -1.8719753 -1.2946856 2.9150052 -1.3364338 -9.361724 13.024199 6.1188827 0.049436927 -5.7578216 14.7083025 -0.8598901 -22.019598 -0.26446086 15.926315 7.793752 0.096215785 4.610311 3.3390965 5.423632 -10.873136 10.86432 9.082271 -4.570555 23.841167 -15.662413 -7.9916296 7.004739 17.035807 12.874714 16.178806 5.3934555 -20.285936 -5.7260513 8.693701 -31.388212 23.912643 12.150273 -20.479832 12.092566 -0.96882856 5.7257137 -17.210848 24.46628 34.978848 8.226694 9.964873 -5.4195943 22.412794 21.522411 -14.606801 0.8826361 7.7521596 5.884947 35.686398 -9.690499 -13.555618 24.937141 -20.49965 4.6024237 16.171011 6.652621 -15.024206 5.1233716 -0.99641466 11.102664 29.755754 15.903542 30.62675 -6.7613645 -27.957138 2.224455 -12.817649 -0.67912084 9.373082 -3.7660222 46.522453 10.704344 -15.379514 -0.62459695 12.469878 17.683905 13.0342245 -5.2583923 -5.117986 2.616562 18.700722 18.06456 -3.9357371 -1.2459054 -18.406136 3.9581413 -15.898883 -0.5392798 1.7786124 -6.9686713 7.305754 -14.57289 5.144625 -2.5169497 10.00444 8.729272 2.9579327 11.7399645 0.8580708 13.237677 2.241787 1.5262411 2.8872228 3.4446876 3.3055415 -1.4865925 9.11492 20.938549 9.643395 -1.6904615 -5.5586653 0.96364933 -0.49356204 13.98779 3.7842922 -3.450526 -13.688565 -6.745459 -9.260906 12.679596 -2.9914997 1.334461 8.055071 -11.876142 -4.5766854 -4.301031 0.79615396 15.649621 -5.801344 -17.049204 -15.667813 3.5241401 9.086021 6.0385585 1.3646519 4.1056604 6.094037 4.363431 -4.9989223 1.218376 19.175863 -0.95399696 -21.941769 -9.612536 -7.0578084 -4.1375575 -1.8006889 -2.140705 14.375237 4.960297 1.8838841 -11.522267 -3.614834 -3.3691826 5.0030956 5.1831913 -11.665531 8.9950285 12.766244 14.307691 -0.7316272 -24.485895 -11.813804 6.5848784 -13.009221 -10.223435 5.255312 -0.6763713 3.1598206 -7.409336 12.271294 7.3814716 14.716239 -2.011764 1.752055 1.8333513 0.45834014 0.535655 25.48026 24.43729 -1.2333455 -11.379482 11.2668 9.939504 2.8483264 -6.273566 2.2248704 -0.6814234 16.214691 -14.380733 -10.248851 -7.757 19.86977 6.382077 5.2884593 -8.240838 28.012623 -1.452858 7.5964446 -22.294195 -2.9308348 -6.5881705 13.141099 5.9451194	Alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a linear tetrasaccharide comprising three successive D-galactosyl residues and a glucosyl residue at the reducing end joined by sequential alpha-(1->4)-, beta-(1->3)- and beta-(1->4)-linkages.
12305761	-3.3086958 6.6995463 0.00029212236 -2.5869288 0.29517335 -13.872576 -3.8762097 0.95303845 3.8540006 3.1122737 5.1615033 -9.477889 -3.5254085 13.322295 6.9368014 -0.22134408 6.8140917 -1.5369179 -19.044746 8.198548 -4.349721 -10.177058 -4.1488886 -7.823476 -2.212236 1.7437954 0.591267 9.790428 -0.6725864 -4.030122 0.7795866 -1.9667857 5.059947 7.088973 8.046588 2.988665 -1.1893203 5.7008057 1.6986427 -1.6342504 -7.2963276 1.3944749 0.0012790635 -4.873337 -0.03166033 -2.9387636 6.6859694 -0.3412305 0.7191187 14.020796 7.778732 -1.4457967 5.934592 2.7401729 4.0877147 1.829397 -6.7681403 0.5112547 -3.4699178 -1.6471256 -2.1881907 -4.0282187 -2.4412744 4.1383076 -3.3913362 -1.2720542 1.5787936 5.990928 -3.733694 0.367534 2.7379541 2.641499 -3.2487266 1.7861679 -0.8956566 -6.7794 -10.919963 12.820247 5.68546 6.686216 -1.3605081 -6.0027437 -1.1991631 0.6359525 1.3745047 -1.7657177 5.3864975 -3.1015115 10.211267 -4.2889695 -0.7559388 -4.9936457 -1.4877003 0.84132034 0.73104393 -0.65897137 4.720358 3.7115078 -5.270186 -1.755884 4.477984 -6.1054277 -12.942993 -1.4177904 9.1460285 2.036584 -0.25320527 -0.43496192 2.4566343 -0.07829772 -5.495109 -0.6809843 0.80097806 -4.2845473 12.129561 -8.997705 -0.18098512 0.60930526 6.4735994 8.945368 7.1157155 1.8855757 -11.106606 -3.3146436 9.05346 -12.654853 10.286169 7.2979016 -8.060985 5.0754514 2.4240487 3.5969443 -11.231656 4.4084744 18.007374 7.578166 1.7075565 -4.295319 9.9012575 12.029789 -7.388221 -0.20154661 1.1011773 5.006753 16.454994 -7.6584144 -6.0751476 6.20886 -12.108413 4.006855 12.29369 -2.287035 -17.363392 3.7460644 -2.4488647 4.183208 13.97221 4.4997683 5.62187 -9.000419 -9.336045 1.9891541 -4.7575192 -3.09111 6.9807243 -3.6538105 20.961798 5.6496263 -5.495496 -4.8154583 0.912058 4.045789 9.122174 -3.3432138 -1.220582 -1.5809608 7.7809486 5.451329 -4.328092 3.9519632 -0.7882789 -0.923367 -11.503037 -3.3553252 3.0962598 -4.6889243 -2.1632204 -0.6900538 0.5724807 -0.13283977 6.520409 2.1950495 1.0794632 2.5859125 -6.395261 3.1338727 3.9259446 -1.7543522 0.34831315 0.24806368 3.1046247 -8.572761 4.232034 7.989002 2.013604 -0.7940004 -2.3959002 -2.387183 5.0112724 5.1539974 0.9125298 6.977411 -2.211209 -2.3115175 0.49852842 3.861579 -2.2592678 4.249806 2.3440354 -6.5674105 1.0427772 -9.391381 -3.7257476 3.9042964 -6.7235136 -6.6081204 1.1764654 -2.1824343 2.997232 -4.1887283 5.0821867 8.193132 3.8413994 -0.19916299 -4.6559954 0.14903346 2.3218324 0.09806756 -4.184056 -4.712965 -3.2273183 -8.255784 -6.3138895 0.12645204 5.0824766 -1.6864755 3.056117 -2.7183766 -2.516908 -0.79832995 4.4591837 8.246405 -1.1133794 3.2791 1.6837751 2.639624 3.7629485 -11.806557 -2.7163177 -2.648887 -4.2863517 -7.9823823 -3.6834424 2.5622377 -5.8860316 -1.7460085 4.8338666 2.0398645 4.556004 3.624841 2.3864934 -1.2030087 0.30451304 9.463486 14.73154 4.6014256 4.1797605 2.0320358 3.950044 0.9010369 -8.729368 -8.205781 -3.77889 4.8404975 9.874833 -8.713131 -0.40530396 -2.5401576 11.604972 3.2953966 0.72986907 -1.1129363 13.412471 -0.31146926 3.8880074 -9.656299 4.1757755 -3.7266731 5.2200174 7.1530814	Aloin A is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9S diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols.
7099	-1.1270385 4.3524957 -3.0249066 -2.135309 3.574057 -6.843774 -7.4493814 3.299532 -2.914885 3.6527352 5.0607357 -7.752314 0.9759731 6.199297 4.1614766 -2.0051801 1.8239903 0.42588854 -9.654988 2.8593102 -3.9845483 -2.306617 0.5438869 -4.533474 0.8004049 0.39058962 -2.7160935 4.892713 -2.299093 -4.2655244 -0.46085036 -0.4733721 3.2966912 4.622051 -0.038810886 3.226014 0.3517352 1.8914899 2.2353222 -1.5289252 -1.4145639 3.2873538 0.84077406 -2.9432466 -1.4157509 -1.3323731 7.4031005 -3.5335734 -0.24440563 3.161404 4.168667 -0.39253545 2.6687567 1.8236634 -2.3067708 -0.3637313 -4.2985716 -4.4677844 -4.231861 -1.5414333 -0.8689694 -0.20841308 0.19883105 0.034997955 -2.3834038 -0.6743926 -0.46540648 1.8701696 -2.147313 3.5211859 1.6200801 1.1066588 -2.0283573 -0.31415236 -2.297992 0.25705448 -3.913451 5.9539905 6.6913834 6.4119973 2.81626 -3.627047 1.014263 -0.16841897 -1.91589 0.58432716 -0.013744537 -0.2236298 5.535051 -2.9605608 -2.6588955 -6.5143743 -1.6417727 0.24789526 1.3903761 0.7326355 0.8054448 -1.2253671 -5.525527 0.6684521 -3.763992 -3.776472 -3.3865614 -0.31671372 3.18015 0.10010524 1.9218363 -4.2791367 2.4883626 0.7511205 -4.559272 -2.4285648 -3.3230155 -1.8318926 8.587762 -2.459886 4.1211567 0.38455808 1.6215497 5.706943 2.6817641 -3.0295155 -6.0705843 -1.7075688 7.318134 -3.293649 5.7305884 5.5379257 -0.82534146 1.4578854 3.5806675 1.6353757 -5.726192 0.14638257 6.448584 2.6035864 -2.1572876 -3.3406956 0.79112434 4.6301913 -1.3020617 -1.8607295 -0.35553747 3.342377 7.5722523 -2.3947098 -1.8321921 2.1663954 -7.106547 1.5529046 8.867893 -3.143078 -10.0803175 0.14765722 -3.4168952 1.016447 3.2036874 0.114834875 0.16090958 -7.596016 1.5680532 -2.9314625 -4.0809083 -2.277603 6.414538 -3.9976697 7.8708835 3.229638 -0.7086713 -2.9917452 -0.45226184 -3.645457 6.275745 -1.2091092 4.6774163 -2.218711 3.2024426 -1.7210659 -1.7361165 1.4203264 5.4048953 -1.199722 -3.0761495 -3.8942876 5.4641886 0.78976846 -5.7123885 1.6016407 -0.53602636 0.12202393 9.088157 -3.1939316 -1.6191931 -0.7859847 -5.9584637 -1.7507441 0.9320656 -1.3735336 -1.3960907 -3.5123036 2.1805212 -8.536965 1.6310873 1.0786749 0.057358928 2.2027397 0.26146868 -2.8863835 7.5724664 2.678978 -2.269732 8.689828 2.3133888 4.9338098 4.606624 3.6155872 -0.31133503 5.279008 -2.5286825 -3.4964075 2.589519 -12.023923 -7.0404253 -3.19034 -6.7081313 0.17477356 5.6084657 -4.897602 2.3451753 -4.174914 1.8733755 9.903175 1.3154185 -2.9663572 -3.1860461 1.952131 -0.07275177 0.85613054 4.6278453 -1.1676364 1.908534 -5.4597373 -2.4535234 1.1040492 -2.1713004 -2.270931 3.8073132 0.057195872 -2.1792266 2.7844434 1.810626 4.6998925 4.8163567 0.26760888 -3.6942332 1.7929127 2.3247373 -3.7666233 0.78246826 -7.500532 -0.6565704 -2.089481 -5.442552 6.1446533 -5.104794 -0.31286162 -2.602576 1.5315411 0.16522679 5.715969 1.1409874 0.4467085 1.3932512 5.7620173 9.692232 -4.5914855 5.072876 3.5169036 0.9710829 -0.46955615 -3.1522565 -7.423954 -1.1673843 6.629419 2.1638954 -3.7165055 4.3539987 -1.0331441 2.041588 -2.8263876 0.98107135 0.14274475 4.492652 -2.5947058 1.2705517 -3.6962373 1.1398267 0.9814331 -1.190763 1.4435424	3,6-diaminoacridine is an aminoacridine that is acridine that is substituted by amino groups at positions 3 and 6. A slow-acting bacteriostat that is effective against many Gram-positive bacteria (but ineffective against spores), its salts were formerly used for treatment of burns and infected wounds. It has a role as an antiseptic drug, a carcinogenic agent, an antibacterial agent, a chromophore and an intercalator. It is a conjugate base of a 3,6-diaminoacridine(1+).
6331	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Borane is the simplest borane, consisting of a single boron atom carrying three hydrogens. It is a member of boranes and a mononuclear parent hydride.
129626728	8.899593 20.682972 6.754688 -9.520618 6.8004417 -25.68017 -4.930702 17.235123 3.7958295 13.772798 18.000532 -16.356543 -1.5005424 6.2678423 4.591686 -11.563992 4.0270963 -0.104352 -32.840527 11.96047 -23.691069 -19.688997 -17.918402 -19.49645 -17.527369 9.37594 4.779116 18.197365 -9.776365 -16.62536 -0.78922105 -3.8645086 1.4427505 16.88315 20.235292 9.739378 2.2013717 21.311962 -1.3866376 7.9201717 -14.249745 -3.3046515 -3.767996 -8.313348 -19.048115 1.7436218 7.201154 0.755254 -4.1615515 9.2035 23.892548 -0.07960264 14.36088 11.710413 19.557592 -6.99382 4.4347787 -2.5067244 -8.919051 -12.094476 4.684129 -14.674566 10.172175 16.066362 -0.83531076 -0.17289755 7.884505 0.81355333 5.1895146 1.445343 0.14616662 6.5177774 -20.45581 8.577043 -2.860395 2.328548 -18.215479 7.889663 6.420083 6.1396513 -10.486269 -11.270511 -1.2846429 8.997339 3.1527998 -3.4394834 14.184275 9.825059 19.036522 -9.222419 -2.83463 0.6329095 6.3779116 2.6227956 -7.278492 1.5815146 14.978005 -1.6729432 6.368829 5.627237 10.987696 10.269408 -11.657447 -2.259233 -4.536114 -2.3706906 0.10454632 -0.737372 7.813315 23.676916 -19.966621 -4.129172 -13.329869 -2.272575 15.979218 -0.5762848 -3.2104204 1.2087511 16.084816 14.955735 22.056793 -1.2499087 -27.276949 -1.199315 12.1226425 -25.782625 29.606241 19.010012 -1.2760692 20.859726 16.069035 -1.2582294 -18.524008 19.27246 25.76701 1.3103455 8.852389 0.11024654 29.854385 13.87097 -2.8396418 -6.046379 3.7345085 17.965117 29.514389 -25.904594 -5.0959854 27.947964 -22.581512 3.4181762 15.000206 1.6635194 -24.158897 2.1746356 -6.0029116 5.3546104 19.680046 22.566143 24.963352 -9.905067 -15.447648 3.4021204 -21.626791 -12.983282 10.727178 -11.601692 28.497646 13.141705 -19.60909 0.90858585 7.519045 15.475081 10.099406 -6.9031696 0.32562047 -7.4723964 27.22633 12.558562 -2.8388457 -11.172353 2.0489194 -0.11608848 -8.8159275 -1.9596013 13.475594 1.6880763 -3.3834772 -2.5498364 5.7701707 2.6432743 14.69869 16.633783 1.0409429 -3.52389 -7.60521 4.7489977 2.7180426 -1.6678716 -2.0892987 -1.9102527 -10.675064 -10.619514 12.00307 18.11912 2.9757016 1.8780128 2.9927118 -1.8939637 13.728416 14.128375 2.0429745 1.7059023 0.93683225 1.9533491 -1.1437285 10.894461 -7.118185 6.4810743 15.063163 -1.4529047 -3.7363548 -6.8442984 -9.656815 8.665382 -21.795551 -10.578275 -5.3227863 0.27695486 -1.2577449 0.5732198 -1.5342971 13.843224 -7.091868 -7.5359845 2.978965 1.6036849 20.670406 -4.7208853 -2.8207884 -4.237469 7.3904743 -0.6408596 0.28164434 -7.7172847 14.460727 -0.17012437 3.6991796 -6.870544 -4.7452765 1.0833685 15.196905 7.374099 5.3993015 1.1554588 -2.7300022 7.0770802 6.157517 -20.979317 -5.899602 -4.1811833 -0.09977433 -9.043169 -2.866685 -4.7573915 8.728233 -3.5618339 5.789148 2.0689108 12.687587 -7.4042563 -0.4294173 4.836267 13.616118 -0.16107985 23.283375 7.130782 -1.4302458 -14.40593 2.6434386 2.3503537 1.5368952 -7.9965396 -9.8695965 0.5143611 16.800251 -7.73214 -0.29645586 -7.582069 9.487519 -3.245219 19.465145 1.505671 16.890461 -7.619757 4.1026015 -19.613794 -2.3272882 8.675871 7.6091046 8.615957	2-hydroxydecanoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxydecanoyl-CoA; major species at pH 7.3. It derives from a decanoyl-CoA(4-). It is a conjugate base of a 2-hydroxydecanoyl-CoA.
135926597	1.4454085 18.495495 -0.21964517 3.9742074 5.6879606 -22.418324 -4.031815 11.496997 12.208273 7.397867 7.877679 -16.230907 -4.2659225 17.235312 4.30765 -5.7113204 1.0487752 0.13973823 -29.668335 11.814552 -16.325962 -11.342173 -19.56971 -6.2593083 -14.527283 4.1089396 -5.1746626 7.080317 -0.55745673 -12.018494 1.6055832 -0.15233743 6.927029 12.2855425 20.164465 2.4552286 0.4635643 9.592628 2.3795345 -6.771472 -5.8764906 3.6758084 -9.578579 -7.0640383 -11.127314 -0.019992158 4.2545447 4.5742507 0.42383122 5.5511894 14.826597 -7.420183 8.609916 10.464993 12.840731 -7.6793027 -1.3247857 -5.5794926 -11.672484 -7.4212875 3.214598 -2.357434 5.6578903 6.690579 -7.076054 -0.315028 4.098255 8.921939 1.1826555 -1.2881043 2.0582829 4.3790636 -19.19985 -1.7742913 -0.22724637 -0.73751247 -17.014769 13.223505 8.61638 7.899822 -0.908818 -12.244129 1.1486312 9.333441 -2.335957 1.7870364 16.773417 6.7114377 8.430647 -9.800654 -4.2970424 -3.454737 4.5615463 -1.2403481 -10.360232 4.087128 12.439452 -3.853855 3.2744608 -1.9821672 5.980313 1.6128032 -16.838577 1.1392992 9.374417 -3.4951754 11.65748 -0.30130413 3.5348952 15.066153 -10.328431 -2.8550057 -7.5263906 -6.253791 21.097395 -1.595198 1.646247 -3.8569171 17.139706 10.8392725 18.166298 -4.6792397 -29.338612 -2.4867573 14.928929 -17.854736 29.263624 8.199348 -1.3633614 19.194563 7.963793 0.027125105 -18.597359 15.317562 31.119028 2.4072275 12.5491295 -1.8142154 19.502308 18.46515 1.4724438 -7.5195603 5.988742 13.802926 23.746098 -5.299366 -5.209474 24.476206 -19.663305 1.9765815 14.2660265 3.5332468 -33.58269 -1.8871555 -3.9545672 1.3341998 24.732565 13.78258 15.082814 -11.946815 -5.7648883 0.0785628 -24.864971 -4.7108703 9.327549 -13.746663 28.954218 10.716788 -9.513731 -4.9257655 4.160132 1.7863474 14.683184 -12.680548 3.1195467 -4.255422 15.084364 4.8856664 11.166745 7.6673493 -5.8264174 -0.33522034 -1.4659046 -10.23388 14.271533 -10.683793 -1.1369096 -1.9864093 6.0342774 -9.356639 19.043804 8.609276 -0.9706334 -0.9699628 -10.302446 6.97225 1.2264233 -7.3761096 -4.5311933 -2.112589 -1.1073778 -12.076467 12.413594 17.448324 7.9513216 6.3370657 2.3213928 -12.126115 10.011704 9.872954 4.012287 9.204442 1.65161 10.787641 3.3183703 11.896172 5.754302 8.860497 4.0155916 -4.924316 -1.398305 -26.655449 -6.602751 2.5263073 -15.504538 -15.4551935 -3.6765964 -11.944935 5.2739806 -7.5958543 -3.9208822 11.028248 0.5943862 -1.8101916 0.55496264 0.38334656 16.316265 -3.7325418 0.3115018 -4.6963534 6.0187473 -12.131396 -6.522883 -4.173145 7.984984 -3.8054793 4.6045303 -6.9680176 0.66432697 -2.3836257 12.115314 8.04156 4.521563 6.750025 2.522745 14.009341 0.031388566 -23.110283 -6.6691337 -4.1001835 -5.6926584 -7.077358 -5.686633 3.0169315 -1.178518 -3.6029973 4.153128 4.870343 5.106476 2.1595457 1.5370481 9.088108 9.387722 -4.08614 19.092224 4.2512016 9.576562 -7.8317003 1.152063 1.7935604 4.2168846 -11.394616 -7.402118 1.3701767 11.712883 -14.84953 -4.2615557 -6.6538334 6.7627406 -7.0566163 6.2391357 -4.87091 16.076471 -8.819414 3.3522456 -11.64874 -5.2192583 3.1698773 1.1888467 5.7167153	Molybdopterin adenine dinucleotide(3-) is an organophosphate oxoanion that is molybdopterin adenine dinucleotide protonated to pH 7.3. It is a conjugate base of a molybdopterin adenine dinucleotide.
91884956	2.8451445 2.1021996 -0.66274935 -1.8645443 -4.4528217 -3.022475 -2.3632975 -1.4252126 1.7278537 5.607281 5.9035745 -3.641785 -1.5988977 5.963394 2.3137012 -0.13888712 8.21285 -2.3637967 -6.80503 1.290169 -1.1356719 -6.388394 -4.575301 -0.66100186 -5.5434523 0.4705812 0.6449497 10.296188 0.30695567 -4.0278716 1.0389558 1.207812 -0.89143634 3.5627031 8.216134 0.14136428 -0.736452 3.2063782 -1.4818022 -0.9759148 -2.6504593 2.7392192 6.4208965 -3.4759934 -1.0028409 -0.21197414 0.48938596 -0.467848 -0.22097787 3.3929079 3.724008 -4.4051347 2.943891 0.67376614 2.1283193 5.8358197 -1.6463369 4.368773 -1.5047436 -1.5604585 4.881353 -4.348576 -0.96607167 9.562323 -3.8668537 -1.8679204 1.8719878 2.0079834 1.5132899 -2.6576812 -2.9049573 1.7800025 -6.3148255 -0.1960511 2.8009093 -2.1176853 -2.0781786 6.4378815 2.7484047 1.2428527 -2.6895313 -0.6437183 -1.5564417 5.876407 1.6488655 -4.422713 2.8018005 -3.7586691 6.653454 -2.4091766 2.5833547 -1.2813579 -1.3560177 1.4497479 -1.6670438 2.860877 0.24316162 1.7646955 -1.5956255 -2.3594518 2.980444 -6.5107265 -5.120718 0.65890604 4.001697 3.8613865 -3.9273763 -4.1080747 -2.5450325 5.354966 -4.1314673 3.257798 1.5814438 -2.4783685 5.0275617 -5.009347 -0.5634086 0.95630634 3.5786972 6.142336 1.7818768 2.8438175 0.288212 -0.055202603 4.2917094 -8.062331 6.288232 2.3146524 -3.3261032 5.427032 0.16585359 1.4251547 -8.169811 2.8701522 6.668365 2.4689975 2.7024274 2.561896 8.081809 5.702494 -4.0960164 -0.85616714 -0.7519848 2.8244588 0.7032895 -6.3335624 -4.92666 3.542022 -3.7402513 -0.45539844 -4.1537056 -0.35844988 -5.8324723 3.3291354 4.0873866 -0.8225072 3.0659277 3.7804673 6.0205593 -3.9401405 -5.5548925 1.2601253 -3.0258517 -3.180172 -6.576698 -0.08651473 7.338848 3.233162 -5.0217505 -1.486159 1.3195593 5.9029346 0.62362516 1.3247535 -3.409382 -1.6533749 0.6757372 5.804559 -1.2490207 1.3463845 -3.7685826 2.022714 -6.34328 -0.013124183 3.248155 -0.59308803 -3.6246457 0.21827018 0.8086066 0.45839503 4.678011 4.1531754 2.7317145 -3.950151 4.0771465 1.2237759 5.9234324 -1.336796 1.5048195 3.9633136 3.193384 2.96527 2.5721881 5.4707546 2.9482763 2.2179916 3.4867535 -0.9134233 1.6882672 3.2552638 -0.50270766 -0.7359678 -3.243606 -5.5876293 2.2780988 1.2217555 1.9090841 -1.5365852 0.78859925 1.6450909 2.8782463 -1.5413003 -2.4511147 0.6529094 0.1282975 -3.4725742 -2.7295702 1.1706233 0.53957796 4.3582606 -0.054433092 0.0260963 1.5435483 -1.1526129 0.72277844 1.8679179 1.0538855 -1.0388961 -4.100563 -6.803939 -3.001953 0.9650781 -3.1402311 1.061908 -3.8503733 -0.2470496 -1.4788997 3.481943 -3.0087337 -2.9894147 0.9100077 0.07937263 -1.4315094 2.5892003 0.9925833 4.2318716 2.3819282 -2.5915139 1.2682569 0.9273033 -5.722616 -0.34050214 -3.2673893 -0.65449625 -3.0919611 -1.1303558 2.292291 0.23319742 3.494204 -1.5495356 -0.44580024 -2.4198508 -1.5372492 5.559461 3.5577278 0.54791725 -1.8910414 0.9827535 -1.3986475 -3.0049615 -7.877283 0.20535794 -1.3206981 0.15344639 -0.9726733 -3.98424 -7.0949526 -0.69167125 6.8233986 4.187351 3.187965 -1.7543674 8.33213 1.6036253 -3.2701478 -8.826905 0.76975036 -1.0081263 2.4030573 3.8816385	(+)-homalomenol A is a sesquiterpenoid that is perhydroindane which is substituted by a (2-methylprop-1-en-1-yl) group at position 1, methyl groups at positions 3a and 7, and hydroxy groups at positions 4 and 7 (the 1R,3aR,4R,7S,7aR stereoisomer). It has a role as a plant metabolite. It is a carbobicyclic compound, a sesquiterpenoid, a diol, a tertiary alcohol, a secondary alcohol and an olefinic compound.
21673011	4.132757 8.577095 -0.5333402 -1.3341222 -1.8470583 -9.125909 -7.85458 0.46215194 1.2717208 5.411887 2.6288705 -2.4430792 -3.9067533 8.283538 2.5133832 0.4635084 5.860292 -0.72930753 -12.464022 7.18263 -5.175822 -8.17789 -9.7491045 -3.0510955 -8.311488 3.2188768 1.0060954 7.8536425 0.4749897 -3.85586 3.54194 -2.5470245 1.0743067 6.569083 14.035336 -0.8647618 -0.10974453 5.474956 -2.7649364 -2.353138 -5.647882 1.6336372 5.842042 2.1802883 -2.5529237 -3.3010256 2.2367187 -0.50755674 -2.6065423 7.879855 7.005436 -2.4055078 5.9245276 -0.77521706 4.153961 1.3095303 -0.49101692 4.7136154 -2.2203536 -1.5200379 5.4997773 -7.2022223 -1.5227004 9.050188 -1.7058957 -1.2666035 2.4946373 4.501599 1.2086912 -6.6613474 -0.24556407 4.0788136 -2.6478045 0.7753343 2.499263 -1.2773566 -4.583594 8.13031 0.79899156 1.8542632 -7.488497 -2.5321217 1.754793 4.4724865 2.249317 -5.5365663 3.9623954 -2.9814806 8.888828 -3.7086012 1.1663672 -1.6564828 0.00042766333 0.83752567 -3.4025862 1.1484234 -0.9868023 -1.0060452 -2.6859453 -2.7499018 4.2654843 -3.4949768 -8.286915 -2.541579 6.751081 3.6276016 -2.1865215 0.19360569 -0.9713677 1.9290687 -3.409567 0.21072137 1.290568 -1.2075152 8.946496 -5.9252605 -5.2296124 2.5486054 8.524466 4.9037685 4.196114 2.2545269 -5.299899 -1.5416371 7.3454685 -12.678032 10.699082 5.127191 -7.252017 5.2742896 1.5714096 3.759791 -8.07942 6.1423044 12.422563 -0.022702849 3.533366 0.9937717 5.7552824 5.779023 0.9583142 -0.17424834 3.4457443 5.342755 6.5849385 -3.722755 -3.831636 8.923785 -7.1334453 0.9613934 2.0117946 -1.0770521 -5.7812285 2.524923 0.4511312 0.17385375 6.2144094 6.2962503 7.5837255 -3.8630366 -9.042469 0.6769085 -4.1147165 -3.191674 0.11298594 -1.8622136 11.885531 4.8866596 -4.913982 -1.0418417 -1.2313629 5.1960773 3.2516928 -1.4306865 -3.0491555 1.0649168 3.9846451 5.9806705 -1.7187021 1.2789721 -4.2591915 2.5956957 -8.696826 -0.14449519 3.8619854 -0.9029464 1.2082651 -5.1526256 2.9427922 1.0809343 6.093391 3.6535764 0.66394484 0.50740755 0.37926167 4.391923 4.0762067 -0.20706664 3.2243192 2.5489259 3.8470197 -0.9543611 3.0092943 7.09144 5.8362107 -0.06783874 0.5545182 -4.1920424 1.3363557 3.1683338 2.2018023 -2.107539 -2.6464581 -4.8135304 -2.0405574 3.2913468 1.5516323 -3.69206 1.3136601 -5.5452213 1.884869 -3.8425174 -0.63776845 2.8515823 -3.45348 -4.2280807 -7.3783383 -0.8444896 -0.16177568 3.619601 0.383003 -0.8999618 5.252987 1.9502894 1.6798766 0.2137633 4.5555363 0.7671184 -6.3302965 -6.520277 -3.4439166 -6.404429 -4.087106 -1.1833535 3.7013032 1.3134043 -0.102262646 -2.292662 -5.442358 -3.168127 6.438943 3.6340408 -0.070551515 3.5789385 4.6090894 3.3042774 6.0145493 -7.2601895 -5.6319027 -0.19151053 -5.884166 0.048479885 -1.8296475 -1.0177737 -2.667303 -3.4295013 4.139134 -2.130939 6.5749116 1.9522631 -0.4142389 0.26591617 -1.6591169 -0.14451584 9.732645 5.1409545 1.7172115 -2.2796965 -0.63923734 0.050554737 -4.6572647 -1.1690145 -0.81161463 3.7982376 4.001433 -4.767015 -8.309439 -3.6445093 5.6815925 2.7966971 1.4099007 -1.3766564 10.677443 -1.9490157 0.7253007 -9.442519 1.0867553 -3.546555 -0.13619974 3.5082932	Ciguatoxin ABC ring fragment is a polycyclic ether comprising a linear sequence of three trans-fused oxacycles (one oxepine and two pyrans) which corresponds to the ABC ring fragment of ciguatoxin CTX1B. It has a role as an epitope. It is a polycyclic ether and an organic heterotricyclic compound.
11957685	1.4224411 4.909819 -3.558742 -3.1153138 -0.2845586 -4.7650886 -7.397886 1.5086586 -1.9031454 0.8093858 7.0681305 -6.9744873 -0.23422107 11.953806 4.666191 2.065149 7.8781877 0.8839505 -8.082238 5.463595 -4.3207917 -2.2628846 -0.91108966 -6.136881 1.2092117 -0.13728324 -0.63152575 10.708527 -1.8236884 -1.8905549 0.34423047 -1.9734712 4.752332 6.383871 1.6638716 2.7778552 2.7971852 1.3562235 -1.1504104 -2.81729 -3.4984527 0.29531246 3.2037919 -5.964069 1.1244957 -2.8043141 7.670372 -6.21658 2.5524924 4.6034145 4.4054594 -2.2283523 3.7328572 1.9982232 -2.087644 2.8990815 -6.6498833 -2.5435324 -5.4557247 -1.3161619 -1.0219103 -1.2671976 -2.7429807 4.3226404 -0.4219663 -1.390393 -0.7178541 3.4312906 -2.1317835 3.7446308 1.7874728 1.5690581 -0.6185443 -1.7975459 -0.5980908 -3.7081728 -4.236731 9.77228 10.3633995 6.8619 1.9247304 -3.8378143 -0.1342021 2.2351096 -0.12816274 -3.6382895 0.49098086 -3.9387076 11.562805 -4.728895 -0.99419093 -5.936402 -1.2580273 0.42735147 -1.164273 5.412837 -1.8047839 2.08115 -5.7303586 0.4694364 1.6629028 -9.44691 -8.580463 -1.2331173 5.5533276 1.5795676 -1.3726321 -4.246019 0.06097877 0.9318137 -2.7311747 -2.3850944 -1.5999149 -3.1600683 8.294307 -6.5074434 1.8516983 0.33858198 2.221757 6.4688697 2.0068312 -0.8363421 -4.0144343 -0.401574 8.327255 -6.9981894 6.3875422 4.1001787 -2.1600955 2.9000952 2.5652833 0.30368346 -10.949355 2.8139217 9.22415 5.2998366 0.1562841 -2.221477 3.2195256 6.9347234 -3.1547678 -1.569979 -0.85198474 3.2619312 7.108492 -5.5552735 -3.631349 3.416545 -6.9904704 1.8354925 6.0318856 -3.5937161 -12.652131 1.5231732 -2.1566079 -0.16076922 5.258216 1.193832 -1.035934 -7.1587834 -3.127248 -0.22348908 -6.169497 -3.179569 2.0397372 -4.4663744 10.822859 5.037163 -3.1913323 -5.309405 -3.213749 0.38354194 7.3211513 -2.043776 1.3338585 -2.7393396 1.0049696 2.3115885 -4.1797357 3.8265734 5.298384 0.4320749 -6.7927103 -3.3550086 4.697445 -2.8882668 -5.439289 3.304283 -2.3335984 2.8440282 6.711921 -0.8643132 0.8540852 -1.2383435 -6.4201727 -1.1507956 2.4867249 -4.4111743 -0.914636 0.6497904 6.1894445 -7.7524176 2.7974613 1.6638091 1.0307008 1.7155726 0.18390217 -2.6576784 4.083102 3.5823734 -1.6704134 5.902862 0.72488064 0.53242236 4.173758 0.99056816 0.3993662 0.7136761 -3.189146 -1.9745997 5.5757885 -9.802173 -5.042137 -3.2537413 -5.2403245 -2.6505783 5.3585215 -6.2097983 1.165819 -3.9599848 4.588481 6.34863 4.029368 -1.1973387 -1.5711029 1.3532354 -2.5721025 1.2205912 0.05800789 -1.1704823 -0.65565324 -7.922954 -5.4502044 1.6655905 -2.8155994 -2.029272 3.653817 2.117594 -3.719991 0.49141514 1.665164 7.9879665 4.8685985 -0.970422 -4.412398 -0.26878434 4.3065753 -4.9388785 1.791533 -5.9226217 -1.9547195 -2.2450619 -5.5135226 2.554493 -9.498716 -1.1497997 -1.9279584 1.0486856 1.1001955 6.2309284 3.2644415 -4.5737605 0.033673905 10.850224 9.106537 -6.968095 2.753009 5.770473 -2.629186 -2.4714777 -11.823633 -5.6118855 -6.234861 5.8558755 3.4987707 -5.187786 2.124762 -0.9463924 5.2103276 -0.14290264 0.22343944 0.87737453 7.68254 -2.8695838 1.8460052 -5.654028 3.279752 -0.3567045 -0.41045338 3.4201186	N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide is a hydrobromide salt prepared from N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has a role as a dopamine agonist and a prodrug. It contains a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
90659866	0.970855 7.165708 1.5527675 -9.607265 4.8368134 -10.784723 -8.440939 7.4207244 -10.53861 6.8723826 15.703107 -10.31652 8.532207 2.4366827 6.4239244 -5.0816803 1.8995132 2.504923 -13.066994 6.635088 -8.5331 -7.316808 -2.9459436 -17.124525 -1.7232403 4.389272 6.9461956 13.640444 -7.5376887 -7.352556 -1.5011477 -5.898096 1.9574808 5.4779987 4.6763396 7.1206727 4.599766 8.294995 0.2742422 5.288755 -4.53876 -3.6247582 0.9673656 -4.724931 -3.7326772 -1.3422359 6.950324 -2.9255478 -3.6717007 6.305163 10.519261 4.160323 2.3381202 4.3399463 -0.12068415 -3.4829392 -3.4438565 -0.263685 -0.6634215 -1.2514185 -2.9894557 -0.06118785 1.3995599 3.629911 1.6867981 2.7090578 -0.3912158 -1.6809748 0.7763159 -0.77558565 4.131383 1.7422283 -5.059815 4.4934683 -4.8398247 -4.4551244 -8.771081 8.417725 8.632282 9.807864 -2.6753676 -5.960078 -1.0202725 3.2990098 0.45527264 -4.706838 -3.4662519 -2.2345202 12.397499 -3.410468 0.6853944 -4.3412957 2.990036 3.2710776 0.59500706 -2.1020632 1.5050243 -3.0514507 -8.44799 3.8796763 3.1467826 -1.3177172 -8.563257 -2.930344 1.3354692 3.9693742 -0.35402507 -5.8327713 4.5829477 4.517174 -6.567834 -4.1014624 -8.806851 -3.5639822 8.587098 -4.6256638 2.8566759 4.2326126 0.7761263 11.226099 7.40247 -1.8521695 -4.4989357 -3.5420558 10.051502 -13.524786 6.894536 9.811111 -1.3473036 5.493758 8.491039 -3.6387875 -9.576659 2.7920163 6.896005 2.1166246 -1.9029379 -7.2659464 10.054961 5.5928335 -1.4770839 1.5120877 2.6876793 7.1429853 12.191973 -16.233398 -4.1810694 6.7626467 -8.862124 1.3656979 8.438697 -4.036609 -10.663332 3.7846358 -3.0908482 0.75526094 5.5839734 3.1459193 6.6239295 -8.1098795 -6.752639 0.6283652 -2.2223475 -7.009375 12.979547 -1.5315423 10.272319 9.6543045 -6.763641 -3.5111985 -1.4258622 5.852788 4.331359 0.3640955 1.6618264 -2.6998355 9.816401 1.0828416 -13.239317 -6.1374702 10.44809 -3.2294056 -10.032898 -1.014252 5.7742 1.7534077 -7.799856 -0.35245878 -1.913299 3.7299614 8.875622 5.0136003 0.09781024 -0.0036468059 -5.200404 2.7253072 9.110154 0.6658733 3.7739182 -0.45556593 -1.5293546 -10.851323 5.187755 5.8075504 -1.5499134 -5.5323915 1.0673773 -1.4590185 8.516643 2.5193715 -3.5929623 7.502381 6.8195806 -5.561353 5.984333 0.13742197 -6.078834 -1.4212636 1.6628746 -3.9636767 3.2076766 -0.39455652 -12.418823 0.86588955 -11.207808 4.253284 3.4803813 1.3130043 -1.5393635 1.6510427 -0.09483813 10.145723 -1.2393229 -5.3327327 -2.7148318 -2.130515 0.19681428 -0.6845924 -1.4209187 -0.8774531 1.3709451 -2.3637075 0.21243304 -1.8704798 2.662343 -0.084396586 0.4730555 -1.3953204 -6.2025647 8.093075 5.894743 7.9971867 2.8760717 1.9964573 -6.736375 -4.6154504 8.192993 -7.536832 -2.0148642 -8.170378 2.0811958 -8.200179 -7.831602 -1.6755223 -6.1136436 1.4070041 3.9737475 2.1068954 6.111269 1.3522078 -0.44286555 -3.8499465 1.8953347 9.992317 6.8413363 -2.661754 1.7946329 6.240712 3.4709785 -0.20012864 -10.850147 -4.9184046 -6.0551076 5.9929013 8.865142 -0.8697216 5.2334557 0.35859066 7.692942 3.3823454 5.3916492 1.8206829 5.2295713 -1.0455332 2.231859 -6.7282753 5.474316 -0.53800964 5.5979996 4.9786754	N(1),N(8)-bis(coumaroyl)spermidine(1+) is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(coumaroyl)-spermidine. The major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1),N(8)-bis(coumaroyl)spermidine.
25058114	-1.3708755 1.4599857 -1.8925973 -3.6147027 -2.3437111 -4.85527 -3.047202 0.9096147 -0.41779628 2.5356362 5.79335 -4.858918 2.3929877 6.3885074 4.7691417 -0.7677178 4.779542 -0.5080075 -8.953011 1.0727274 -0.42774642 -4.4416156 0.43353218 -5.0899863 0.0035598725 -2.838522 0.65055287 8.08379 -2.0766726 -2.3323476 -0.23227692 -1.5742702 2.3785167 2.711466 1.8016269 3.3973203 0.074653976 2.41408 1.780838 -0.93977904 0.81137824 1.2293812 -0.86297673 -6.305654 0.062114745 -1.7449267 3.5422952 -1.64396 1.2928153 6.0857267 4.8474 -1.8017917 3.3620968 4.888043 1.4859278 0.93657196 -4.3192353 -3.3263433 -2.236319 -2.6839077 -0.35522705 -2.7768364 -0.34991115 3.5534277 -2.2882712 -0.11842579 2.0187902 0.008902304 1.4242566 3.5586665 2.7748632 0.92644596 -3.3890202 0.97271544 -1.9777119 -2.1239142 -6.4310703 5.021035 5.064734 3.1781685 -1.444599 -2.9706175 -1.973391 1.0233591 1.6253781 -1.2611028 -1.3697029 -2.5830379 5.8227425 -0.77954096 -1.4639573 -1.3302922 1.9583166 1.5699039 1.5671756 1.2117488 2.814999 0.29433554 -2.0203803 -1.9184333 1.0210361 -4.7298183 -5.8868904 -2.7977257 1.6368175 1.3028406 -0.5758389 -4.0230594 1.8296939 0.07264877 -1.8277318 -1.5657353 -4.189702 -0.36902124 2.7477417 -2.6943955 0.9633122 0.8076555 1.6576036 5.1310153 3.2073605 -0.17960171 0.5115346 -0.59163845 4.111863 -6.0060596 4.591343 3.4063647 -1.7703091 3.2332292 2.7917905 0.73983544 -7.698902 2.749147 6.1397767 2.9575415 -2.112852 -0.16351539 7.3680224 7.03436 -4.495781 -1.5701873 -2.9899528 2.766441 5.690253 -9.247858 -1.9037194 0.47958887 -6.543448 2.0152297 2.3873913 -1.0535312 -10.505803 3.820729 0.18643185 1.5444893 4.58226 3.2282002 3.8242862 -5.162698 -5.6205297 0.44480503 -0.50789034 -4.111397 4.1445355 -2.7705028 6.0690365 5.23721 -4.458122 -1.6152753 1.4233863 4.4768114 3.066452 0.94946045 -0.40449536 -1.2790529 5.0974126 4.672305 -2.9589374 -0.6027021 2.9442225 -1.3677685 -6.1815214 -1.8504108 3.900957 -1.428873 -5.5740905 2.3596244 -0.14514008 1.9003226 2.6908882 1.9934824 2.1227386 -0.62690365 -2.8908834 -0.16099888 4.8507 -1.1567476 0.11724326 0.19279468 0.23655991 -3.5620978 2.3753517 3.247005 -1.4180757 -0.41061535 1.525608 -1.2475696 3.1802442 1.9325035 -2.7731314 3.6344001 0.06460264 -3.3185325 2.7869623 0.4653946 -0.49515128 1.8365899 2.3609648 -1.505292 1.9676366 -0.33415332 -4.2743387 1.8510671 -5.3865843 1.0664363 2.2231846 0.16688594 0.593623 -2.1846802 3.3124955 4.825539 -1.0473281 -2.6851509 -0.764204 1.4473625 -1.1581997 -1.0850399 -1.404642 -2.8152196 0.6033193 -0.48030335 -1.5977159 -0.72292566 -0.66590804 -0.51859856 1.8300941 0.5435128 -1.9274147 2.5085137 1.2513441 3.041854 1.5116501 -0.35644543 -1.4552819 -1.3226962 1.0318856 -3.7317793 0.8591219 -3.0308394 -0.93130183 -5.2806334 -3.9442735 1.4482684 -3.9959977 1.8055522 0.50208783 2.4627962 1.522677 1.4314957 0.6164259 -2.7202995 1.5679195 7.8924522 4.053904 -1.4871984 1.7219331 3.2210836 1.7263396 -0.028291209 -8.470089 -0.22997189 -4.937131 2.527908 4.516921 -3.6458693 2.7477365 -0.379247 5.2292953 1.002566 3.6029372 1.6756283 5.19078 -0.97700155 0.19961655 -4.2208548 1.63575 -0.7379824 2.1413891 3.7926555	Methyl 3,4-dihydroxy-5-(3'-methyl-2'-butenyl)benzoate is a benzoate ester that is methyl benzoate substituted by hydroxy groups at positions 3 and 4 and a prenyl group at position 5. Isolated from Piper glabratum and Piper acutifolium, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a benzoate ester, a member of catechols and a methyl ester.
11016431	3.9636974 10.047078 -6.1103735 -0.54866207 -4.4093556 -7.1652603 -9.610138 1.5240047 1.6053932 8.646196 1.9086757 -7.0883203 -1.1243575 14.312141 2.3382397 -1.217747 6.946779 0.84009695 -12.446661 7.7976813 -8.283467 -12.409583 -9.173024 -4.1836987 -6.339233 3.590792 0.49744302 12.310182 -2.022675 -7.973203 1.9001936 -5.00473 1.5530907 9.856635 11.076353 1.3966613 -1.5228217 5.835653 -6.6581635 1.045509 -3.036046 4.422358 8.005706 -4.4509473 -2.0494945 -7.3728824 2.4854178 -2.1845858 -1.8741677 7.526651 11.371839 -4.6269464 8.050816 1.2240098 3.6102688 2.9740765 0.43296212 -1.0257535 -2.6261528 -0.52626204 5.3525047 -6.3339996 -3.6374564 9.581731 -2.5861056 -1.822548 2.9240646 11.125401 0.06349683 -2.2444324 -1.630913 6.2094846 -7.0961475 -3.0589125 3.688072 -6.910597 -5.880542 10.713551 6.365721 9.877726 -4.0655136 -4.286716 3.3690674 8.441034 3.5271952 -7.4288096 5.011581 -4.60107 16.041151 -8.38784 -0.26874164 1.8891652 0.6765727 3.1761296 -5.4747267 5.881017 -0.1470297 2.5943613 -4.4235306 -2.4418104 0.020228624 -8.320222 -11.089653 -1.4855652 9.132453 1.2792068 -0.76406604 -7.8091583 -3.6605067 6.109217 -5.670756 -2.9118412 -4.5975213 0.15899757 9.770897 -4.184753 2.808407 0.51760125 8.236852 6.173007 5.9502244 -0.082252204 -8.406585 -3.5399842 9.706553 -15.168459 17.065296 5.514178 -3.1677663 10.78372 11.363031 2.761064 -11.118782 6.4659657 16.118973 3.6613522 5.264167 5.5024 8.243894 12.344631 -2.3482633 -2.1053467 -2.842794 5.905374 8.6252165 -7.2613916 -4.457537 6.87004 -7.432593 0.81489253 1.9021113 -2.8981988 -15.294008 2.694952 -0.72823393 -3.003078 11.706835 4.7895174 7.0508337 -7.3766356 -9.630136 3.3114283 -8.754749 -5.7397904 2.7332115 -4.0433016 12.305683 6.8787293 -11.182785 -3.5720873 0.10217221 8.769727 4.700648 1.2878156 -1.4909613 -3.9599357 2.975213 10.596268 -2.554626 1.0293999 1.4976918 3.8706462 -8.619295 -3.6488068 6.424064 -5.8022327 -6.875869 5.6580043 3.2643123 4.7228312 6.674457 7.9433236 2.0961223 -0.9070407 -2.8031144 0.86495054 5.902539 1.074565 1.3559258 4.2028136 -0.31975797 -8.821594 4.954021 11.459405 2.2233937 3.0341074 3.0248373 -3.803321 4.3744826 6.0014396 2.8380177 1.912231 2.4306922 -4.0575833 0.87548745 2.7186344 -4.051237 -1.8676921 -0.16279428 -7.140717 3.9427812 -8.088328 -3.9762998 0.9432243 -9.414741 -8.273446 -2.5759041 -1.15306 -2.1300309 -0.15629461 3.7055638 5.438207 4.3014646 -5.73488 2.2551637 1.6994029 6.462816 -0.39350805 -1.5046101 -7.748431 -4.459007 -5.9922132 -6.3461933 0.5772394 -0.71332836 -3.99587 2.325344 1.1112702 -3.9029534 -6.95297 7.2697144 5.7959046 -2.0677319 4.776047 2.0878901 4.9387145 9.058431 -8.997167 -1.1077809 -1.0207758 -6.6976113 -2.4093509 -9.350894 -0.80525136 -7.295164 -3.0467684 2.0312538 -4.0998034 4.2417226 1.179811 1.2937135 -2.283705 -3.092821 4.9145336 6.5017767 -3.1566758 2.4552116 -0.104753755 0.17177634 -3.7105923 -12.003207 -3.0236113 -3.9840302 6.0744076 9.40616 -7.7936788 -7.246437 1.2600946 7.7393665 4.2511187 -0.06438857 -1.536973 15.127814 -2.8427613 -2.3964367 -13.727991 5.7650275 -6.4553285 -1.6649368 9.708654	Migrastatin is a 14-membered macrolide which is isolated from Streptomyces sp.MK929-43F1 and inhibits cell migration of human esophageal cancer EC17 cells and mouse melanona B16 cells. It has a role as a metabolite and an antineoplastic agent. It is an ether, a secondary alcohol, a member of piperidones and a macrolide antibiotic.
1662	-0.26776218 -0.6236559 0.3937546 -0.4167245 -2.9878871 -3.2685964 1.6379999 1.9466252 0.00036397576 3.7855384 -0.34396252 -1.2680167 0.5498965 -0.6291448 0.22237223 -0.85073453 4.8065667 -1.0060405 -4.0267878 1.8270149 -2.3943436 -2.71662 0.41399866 -4.8959856 -1.9869395 0.27821267 1.5930419 4.4470944 -2.5823536 -2.5360608 -1.990865 -0.103363305 1.7004725 4.427714 1.0371786 3.4961648 1.0526451 3.553238 0.013446588 4.8599467 -2.0988567 0.65903115 0.60705686 -0.8108039 -3.312953 0.59207433 1.9120051 -0.04691273 -1.2338065 2.3398042 1.6369538 1.303769 2.645168 2.0726528 1.9555098 2.8665733 0.42121288 0.22756188 0.4217175 -2.1816025 2.1313252 -4.7086077 2.1918573 3.4990828 -1.1933868 -0.31127065 1.6486515 1.0425844 1.3103487 -0.1682727 1.11969 2.2973635 -3.2738655 1.6600943 -0.00060778856 -0.8862019 -1.7223336 0.82846355 1.299902 0.58142614 -1.0300857 -1.3379805 0.49573442 1.9997666 1.9631555 -1.6986598 -0.030981682 3.2249706 1.7957612 -0.35698104 -0.9719699 0.7512487 1.1465887 2.165135 -0.42143065 0.7845099 0.5845362 0.06338735 -0.034401 0.16116196 1.1663778 0.618384 -0.7349872 -1.1360396 -1.3679818 0.077470936 -2.6749167 2.2492552 1.2628394 3.2113705 -1.6353332 -0.45410886 -3.7892942 -2.7802699 -1.0750233 -0.0603303 0.11121595 2.025137 0.31890902 2.0594847 0.48843816 0.844158 -1.6688017 -2.1529856 -0.8673558 -2.2506754 2.432974 2.735887 -1.5102426 3.3291936 2.1300604 -0.7529144 -3.0495243 1.3092544 2.4117405 0.60567 0.5521619 1.9553163 6.9217157 0.7240458 -3.5621238 -0.4190628 0.54745996 3.4268174 4.513232 -6.2212896 -2.65348 2.9320138 -2.1612298 1.5733842 0.71647507 -3.252931 -4.2410836 2.018048 -0.8248664 1.8309603 2.2328002 2.8434002 5.1610894 -0.36952376 -4.2090364 1.3040063 -1.9214494 -2.361607 -1.6029471 -1.2280307 6.378608 3.7361417 -2.6954043 0.5247174 1.8316332 2.9887934 2.1301758 1.8492079 0.49831074 -1.1870896 5.918868 4.586786 -2.6828463 -0.8319574 3.0105119 -2.702292 -3.2476232 1.4440026 2.1365008 0.79767126 -2.7414398 0.95791435 0.33004948 1.5041816 4.299604 2.3106794 1.8830824 -0.78527904 0.8676693 3.454764 3.2206514 0.31448695 1.1780419 -0.26758027 -3.816546 -0.9266621 1.6643212 3.1153271 -2.4889061 -1.2788099 1.4230363 0.06492321 1.6360282 1.4701997 2.325433 1.6084616 0.43660164 -1.2612288 3.036052 0.3713697 -3.9578683 -0.9768044 3.884657 0.19211096 -0.31973666 1.2233466 -2.3402963 3.2243106 -4.767438 -1.6270099 -1.2791998 4.1359267 -0.3888603 0.14562155 2.461145 1.6298157 -1.6692739 -0.41964328 -0.6739058 1.1600735 2.88195 -0.20132864 -2.8032112 -1.5879383 0.40530014 1.0929466 -0.8595778 0.12863666 1.3893031 -1.3030409 0.30117327 -0.51316357 -3.055775 -0.7290698 3.9577687 2.561507 -0.9427862 1.5915053 -1.6374595 -0.6097189 2.4392154 -2.0806508 -1.1522306 0.11872551 0.23462395 -1.2214272 -0.48326364 -1.2667568 -0.47129756 -0.33360866 2.4386573 -1.705119 2.2238145 -1.1146057 -1.0648333 0.8058023 2.7268102 2.975393 2.7302864 0.40251085 -3.5041714 -0.8033082 -2.4936564 -1.4344158 -4.1924653 0.76181775 -1.1590557 -1.9357401 1.662283 -2.5866733 -0.116090715 -1.140087 3.5128756 1.2726215 5.481339 -1.7297399 3.9595454 -2.3492737 -1.3046476 -4.6251106 0.51110035 2.4125235 4.9666686 2.1276455	3-hydroxy-3-methylglutaric acid is a dicarboxylic acid that is glutaric acid in which one of the two hydrogens at position 3 is substituted by a hydroxy group, while the other is substituted by a methyl group. It has been found to accumulate in urine of patients suffering from HMG-CoA lyase (3-hydroxy-3-methylglutaryl-CoA lyase, EC 4.1.3.4) deficiency. It occurs as a plant metabolite in Crotalaria dura. It has a role as an antimetabolite, an anticholesteremic drug, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, a human metabolite and a plant metabolite. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a tertiary alcohol. It derives from a glutaric acid. It is a conjugate acid of a 3-hydroxy-3-methylglutarate(1-).
8249	-0.45828536 4.50186 -4.600369 -2.211789 2.528897 -6.033473 -8.412751 2.0137603 -7.0785847 6.258381 3.2989078 -7.9522843 1.3462069 -0.93797684 0.5692644 -3.5829425 1.8788989 -1.313774 -8.635267 2.19362 -2.3100257 1.1590147 -1.2015841 -4.7711616 0.27976522 0.23626918 -1.4778843 4.6021166 -4.1272497 -5.204013 -2.276511 0.6869875 0.271947 2.6187758 0.35726666 0.12968484 -2.8851843 1.5061014 1.742955 2.3113503 -4.6572804 1.5628022 -0.93090034 -0.576808 -6.0273604 -2.8617826 1.4480428 -2.711622 -3.560107 1.9347173 2.5416303 0.6058577 0.819851 1.4518962 -0.6349942 -0.75208706 -2.812852 -3.7830143 -4.401724 -1.9862301 1.8857659 -1.8573014 1.7828683 1.8808866 -0.88540506 3.729657 0.5613886 1.8146551 -2.2904768 2.585507 2.5027704 3.2586462 -6.3629513 0.4718762 -2.0435123 -2.0289202 -1.4839772 1.297944 2.3801053 7.8215623 -1.063418 -3.456401 -4.557751 4.38068 -0.9110911 -1.630563 1.7321767 -0.02061148 4.742989 -0.27454415 -1.2300491 -0.81761277 -2.6177638 1.4098318 -0.9902136 -0.970925 -1.6678028 -3.3375506 -2.3714755 1.7413998 1.0937302 0.79722255 -3.5233378 -1.5371426 3.4137487 -0.675512 3.8968678 -2.2751927 0.0029903762 2.016049 -2.6091106 -0.23353988 -5.0353155 -0.24766393 5.288046 -3.7685573 5.2418475 0.5075357 -0.42575413 3.8915696 0.7457175 -2.142295 -3.1271212 0.22124875 2.5687609 -3.86753 3.730775 6.3569107 3.1010404 0.7284309 6.6263666 -1.2016613 -1.6889882 3.76015 1.1371043 -2.3142686 -2.8737926 -1.444555 3.39104 1.2103088 -1.6329842 -1.857209 1.6698598 1.7121046 7.594136 -4.1076145 -2.4302695 4.426698 -7.204446 1.4676424 6.14269 -2.4951835 -2.76811 -0.22260335 -0.8434492 0.7065077 3.1134832 2.593035 3.287785 -3.8639624 -3.4984715 -1.3139524 -1.4863888 -2.6141498 4.765862 -2.2138193 8.4539385 2.4368129 -1.0078211 -2.6880352 -2.7063665 0.44787514 3.6268864 0.69094974 2.650333 -3.6620917 4.922425 0.82095605 -6.44193 -5.9365373 5.5111637 -0.91343886 -4.015499 -3.2691226 4.47859 2.431964 -3.9296336 -0.9119305 1.7341732 2.046899 8.954878 1.6956701 -0.30321786 -1.4690726 -6.8718004 1.3000519 2.681477 1.4870765 2.1617515 -1.0647476 -2.9440005 -8.137225 0.060892098 2.3744094 0.45485973 -1.0914458 1.7989895 1.1088173 4.722795 2.7505667 -1.9993728 5.518175 2.5075636 -1.2358563 3.2563193 1.6937857 -2.3943052 0.95946103 1.47082 -1.1357262 1.1689678 -6.2187448 -2.8127897 -0.11531606 -7.6602793 3.126988 1.2695466 -5.31295 -3.8585591 0.13953184 -1.235153 3.1239932 -2.111485 -0.5739544 -1.2227939 3.957312 1.3423193 -1.3779119 2.1319258 -1.1692294 1.8133892 -1.7039449 -1.3680176 1.2117256 -1.9302849 -3.3591936 3.3662755 -0.5842021 0.042642057 4.016772 3.109653 1.4628668 -0.365201 2.2544663 -0.886581 4.5382586 2.6275313 -5.433494 0.32399234 -4.055639 0.96834457 -3.3323562 -3.3720188 -0.60871744 -0.41810766 -0.54065573 -1.1429297 4.743993 1.5470996 2.7394247 -4.4979334 -0.39630482 2.8142183 3.7202728 3.1628418 -2.024316 1.3036255 3.1807904 0.30979347 0.41507968 -2.7404706 -7.4288816 -2.2278848 -0.111329064 3.652883 -2.2410269 4.560211 -0.9809679 0.8044102 -2.3585088 2.5212684 -1.3000534 1.9669485 -0.6958325 2.2325704 -3.3461862 2.4860544 2.4003634 1.3667969 4.6084986	Phenformin is a member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a 2-phenylethyl group. It was used as an anti-diabetic drug but was later withdrawn from the market due to potential risk of lactic acidosis. It has a role as an antineoplastic agent. It derives from a biguanide.
16061344	7.32265 6.1874967 -1.470126 -4.6868076 -6.6028266 -7.982926 -5.7254124 -1.7246192 -0.27053878 7.8308005 8.027009 -10.56369 -1.9691696 11.654311 0.62435144 1.0770867 8.394195 -4.4214067 -11.704991 7.3100343 -11.155735 -8.767298 -8.751838 -3.1048486 -12.490567 3.1132374 2.0646899 18.520765 -0.83251435 -7.233845 3.561779 1.0504893 -4.518691 8.23783 15.085879 0.0007185489 -2.6022255 4.2126822 -7.306817 1.6547177 -6.031658 0.25379762 8.723435 -1.514765 -3.3992107 -3.5078773 4.396354 -0.83962494 -1.5746083 8.637007 7.646289 -3.486455 4.94438 -1.1540295 3.3428316 6.945363 3.7392373 8.15557 -2.4485352 -2.064457 5.3991604 -11.372878 0.15089107 15.022341 -4.533788 -2.8217127 5.256895 6.590945 2.1754603 -5.45702 -7.109009 6.0524507 -7.8701015 -1.66518 3.6150215 -6.3487754 -4.234622 10.675654 4.3695235 6.353381 -4.9800935 -0.09990594 -1.8014425 10.430461 4.1411405 -10.747011 6.5119524 -4.59655 16.605854 -6.0285206 4.0185065 -4.304026 -4.130863 2.2775688 -2.9400384 9.414888 -2.7456903 3.4604883 -5.513733 -0.75993884 2.5493906 -9.221412 -8.881637 0.54038495 7.13404 2.955234 -11.074329 -5.1742764 -8.249316 9.27269 -9.1294365 -0.60116243 3.7509742 -0.07462223 7.582112 -6.8564653 -0.7916485 2.2262862 6.810233 9.351912 3.5044165 4.9611154 -5.228395 -0.76279795 6.8267264 -12.114166 12.566583 7.4186473 -6.1160383 6.7071123 6.797675 1.3154812 -11.914975 2.597928 7.851077 0.44940615 5.2376313 5.0419884 10.786511 5.3400574 -8.468493 0.47421274 -0.41741943 5.2562323 0.9577138 -7.176837 -6.3642497 6.3191686 -5.0299263 -0.05207437 -5.6193824 -2.258707 -9.479093 5.008473 6.25463 -4.211186 5.100108 5.9981036 7.8911943 -4.6729584 -7.7969847 1.7272776 -6.6527033 -7.118691 -12.449057 -1.944645 10.82101 2.4601018 -3.654552 -2.274016 -3.5870895 7.5357227 0.9107001 2.1436718 -5.695919 -4.079593 1.670679 12.258026 -5.880498 -2.7842338 -2.5546436 6.6143403 -7.22221 2.11788 7.4920006 0.40093458 -0.49896303 -0.20715405 4.8536944 7.0892076 8.18485 9.342298 5.0242443 -9.719649 5.036105 1.9081436 6.4988475 1.6861706 3.3485703 4.1420207 6.032405 4.4522567 7.0157337 7.6780977 5.63593 5.40614 2.9139671 -0.39920348 2.4548244 5.3396015 2.6632006 -4.6932697 -6.5682855 -4.2203617 -0.076890916 5.779739 1.3495767 -4.161807 -1.1185353 0.11977655 4.438273 -7.7334256 -3.411072 0.56567883 -1.3607765 -6.5488086 -6.0960164 1.7533767 -3.0302198 9.850936 -0.03376025 -0.2895145 3.5927505 -0.5068716 5.9502625 2.2746 4.797056 1.5052915 -1.6098924 -8.855012 -8.123713 -0.054281563 -1.1599401 1.3983102 -3.261802 0.9200251 -3.4970381 3.8056672 -4.0022254 -5.836704 4.368603 1.1588912 -1.5907634 5.6419744 -0.36251384 7.547803 5.4349785 -3.369959 -0.27351528 4.8952756 -5.5652046 2.4678526 -5.586312 0.8651077 -4.5411744 -1.4806669 2.3592432 -3.0913315 7.334456 -1.4505031 -1.6166251 -4.678901 -7.1645274 3.7629704 11.273702 -0.771514 -0.914902 -3.1363714 -1.9362327 -8.030467 -9.50732 -2.3589575 1.158747 3.3019805 3.1420355 -7.4013224 -14.365182 -1.6481861 11.423855 4.138821 3.560403 -1.5160168 14.497243 -5.403396 -5.8081346 -14.521121 -1.6825256 -2.9632967 1.0449624 5.428315	6-deoxycathasterone is a 3beta-hydroxy steroid that is cathasterone which is lacking the oxo substituent at position 6. It is a 22-hydroxy steroid, a 3beta-hydroxy steroid and a brassinosteroid. It derives from a cathasterone. It derives from a hydride of a 5alpha-campestane.
34755	0.30961627 8.230139 0.6867169 -3.5515063 2.8489377 -14.0959425 -5.989785 7.0401115 4.954527 5.732929 5.0107517 -13.557875 -3.5957007 8.247168 2.1375468 -3.5272563 -0.5066882 -2.8131828 -17.637379 5.640928 -9.744829 -6.961793 -13.512776 -5.496067 -6.490008 3.3258421 -2.3737073 5.33763 0.50394183 -9.477954 2.653444 -0.37242562 3.0447972 4.3946056 11.924691 -0.644567 -0.9542374 7.962635 4.0773993 0.015383065 -6.9816327 -1.0619283 -2.4455137 -0.2514663 -7.9041023 0.6643239 0.82827795 2.34035 -1.5689086 7.348245 8.05127 -2.6003168 4.036935 4.553255 7.199534 -2.5889692 0.6971308 -2.1798127 -4.0863943 -4.6899667 -0.7448926 -4.981433 4.990307 3.8376117 -5.892501 1.7312069 1.6721954 2.6819663 -1.165939 1.3256435 0.9486464 1.6038656 -8.6210985 0.09453978 -3.805395 0.7606299 -6.808934 5.8904095 1.4145142 5.086783 -4.754818 -5.3360934 0.2173458 6.626087 0.5580567 -1.0889955 7.1984067 3.9596953 4.668445 -5.092321 -2.4169304 -2.5492456 0.7771373 -0.9797226 -3.491368 -0.46419668 3.136041 -1.0838532 -2.2317712 -1.2080768 3.199652 1.43799 -8.24005 0.25619343 2.9306433 -1.5320281 4.7054663 0.499386 0.78946805 6.5917096 -5.42259 0.056955278 -3.4781084 -3.2791412 10.333843 -3.5439854 2.6141682 2.144619 11.50283 7.5693913 9.437595 -1.9604329 -13.7351885 -0.4928026 5.776953 -8.74765 16.128695 7.3956165 -2.751517 5.2152343 5.3869247 1.7346189 -8.233499 8.9606285 14.915117 1.6013472 2.4469192 -1.7383997 13.49097 6.803371 0.512891 -1.7949132 6.3471937 7.7006645 12.990727 -6.5891643 -4.4814596 12.802285 -11.665413 1.2972965 7.719848 0.07507397 -13.79058 0.06174165 -1.892476 2.1465845 12.138575 7.700164 9.820749 -3.9740202 -5.7370524 -0.55866957 -9.307939 -6.5215206 2.835791 -9.879084 18.856981 5.5882716 -2.7473633 -0.29078764 1.1349139 -0.38496894 7.6543074 -4.8801208 3.1696405 -1.9022943 6.9398427 0.7344746 0.4627508 -2.7391963 0.56601393 -0.59680116 -1.674622 -4.7825255 9.407908 -1.9650955 -2.6116743 -3.168243 1.6927111 -1.9896206 13.323521 3.292526 -1.3201259 -1.7292973 -5.459471 3.2765512 -3.3392694 -2.6731627 1.3019781 -2.8561792 -0.027889997 -3.3014154 5.3880606 7.714017 2.8570676 0.43139789 2.7606988 -5.363507 6.7509146 5.7888584 1.4177496 3.5449178 -0.49432778 6.5242133 0.24929056 7.9555783 0.7044309 4.5411153 1.9578855 -3.4577894 -0.4088008 -11.4235 -5.307786 2.7575305 -9.698617 -5.5181518 -3.4404626 -5.414183 0.21879433 -1.6966753 -1.836373 6.0589542 -2.1883616 -1.884005 1.1503836 2.2473607 8.861282 -0.8929882 -0.79544604 -2.6750605 1.9449134 -5.9046993 -4.3982253 -0.64948314 4.276266 -1.178969 0.87768805 -3.7243943 -3.340302 -2.545708 6.754633 5.6292524 2.553647 3.2123725 0.77478147 6.6925216 1.3366923 -13.746634 -3.1902175 -2.5365295 -3.3113909 -4.4209313 0.37611005 3.1580093 1.3772718 -0.7606485 3.0950968 3.4520066 3.3283076 0.28742367 -1.3551378 3.9109964 5.92235 1.8020475 13.734067 0.8965172 4.61758 -3.1995187 -1.700902 0.816187 0.16247976 -5.1617274 -1.2863927 -0.9759227 6.3293214 -6.8762903 -1.752985 -4.5819836 3.3757517 -3.6627991 8.186955 0.21624416 8.232795 -5.4898677 0.28280106 -8.873637 -1.2721807 1.8175144 1.7336451 1.7139639	S-adenosyl-L-methioninate is a sulfonium betaine that is a conjugate base of S-adenosyl-L-methionine obtained by the deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a L-methioninate. It is a conjugate base of a S-adenosyl-L-methionine.
8299	-0.77616775 0.7732737 0.44525927 -1.4055494 -1.4426358 -1.8411583 0.13210817 0.41102928 -0.01962655 1.4894574 0.8709786 -0.8856572 -0.3076049 -0.606452 0.0791195 -0.68981975 0.927296 -0.538952 -2.3788397 0.27076474 -0.17213297 -1.9483709 -1.0011344 -1.4732957 -0.6288173 -0.37075335 0.8779383 2.142624 -0.57447475 -1.3935776 -0.2444634 -1.0676659 0.07655252 0.7394463 1.1519811 1.6256781 -0.6016133 1.6107045 0.417486 1.1480733 -0.12894106 0.52559555 0.29776955 -0.88784164 -0.8729856 0.49966356 0.1502619 0.97229797 0.14481157 1.8156986 1.2373961 -0.09877847 0.74217653 0.92014587 0.98767304 0.078676894 0.027354598 -0.06738358 -0.09030338 -0.96205 0.04405181 -1.018306 0.6844976 1.0305457 -1.484797 0.8035705 0.97616756 -0.3539011 0.3185358 0.7031248 0.8576994 1.3457762 -1.3937283 0.19221373 -0.67288184 -0.3983287 -1.1519151 0.84765506 0.051009312 0.04670772 -1.4143203 -0.830723 -0.5111197 0.53060323 1.4576018 -0.7655091 0.8052219 0.21655624 1.3806636 -0.019193478 -0.25235713 0.36940807 0.4098669 1.0507846 -0.18334845 0.2939744 0.79553914 0.1281549 -0.32421094 -0.47151607 0.95635307 -0.35482386 -1.4872905 -1.1821151 -0.8062681 -0.05077578 -0.9597068 0.31544027 0.3890227 1.0971024 -0.2821478 -0.44145703 -1.0513202 -0.4381646 1.0201494 -0.8197024 -0.18319798 1.0753983 0.23064132 1.4691818 0.11232945 0.57757497 -0.47346798 -0.04128489 -0.17514473 -1.2559006 1.5871232 1.5842295 -0.09524378 1.3162211 1.0848047 0.72721374 -2.5601692 1.7368279 1.8237222 0.7107323 0.121856175 0.6468609 4.0608234 1.4938258 -1.3376788 -0.22291681 -0.6949475 1.4418898 2.2708964 -3.4755032 -0.92435944 1.4089247 -1.3310691 0.6781172 -0.015896201 -0.00041171908 -2.352969 0.6430848 0.6100277 0.23672153 1.965843 1.501567 2.0128655 -0.72671413 -2.3069892 0.27302855 -0.54393053 -1.7740765 -0.20163983 -0.7728851 2.2091577 1.2298898 -1.8953373 0.719257 0.46844786 1.6927574 0.94859946 0.18829472 -0.6832 -0.58130276 2.4938004 2.6937194 -0.9455317 -1.1917238 0.01658377 -0.5252709 -1.8075266 0.88451374 0.33300585 0.09172404 -0.8821944 0.7773089 0.055772603 0.22662115 1.0531771 1.7270789 0.859813 -0.2387955 -0.2540871 0.35325056 1.7910831 0.6040051 0.20275989 0.5921199 -1.0472755 -0.38232476 0.56805986 1.6468583 -0.14887352 -0.31233805 0.6768383 0.17898005 0.56341475 1.2082348 0.33696747 0.056475356 -0.116071455 -1.1970251 0.7724216 0.06752445 -0.66372037 0.062019385 1.3827915 0.37794203 -0.16918105 1.9209385 -1.2999662 1.2061813 -1.5127238 0.6168037 -0.39352956 1.4592316 -0.86301684 0.5326194 0.30866128 0.3081753 -1.1777496 -0.6651077 0.11245662 0.16097465 0.420426 -0.46700734 -1.4210138 -0.9863009 0.23124671 0.8013886 -0.2875885 -0.35066405 0.52907765 -0.5489727 -0.30046386 0.42498896 -1.0032303 0.38138062 1.4284918 0.3442548 -0.13332102 0.0789504 0.1016088 -0.65426326 0.3854127 -0.7013172 -0.17504038 -0.24102323 -0.53590864 -2.0706332 0.19221535 -0.3032824 0.18287832 0.59569335 0.7114774 0.43893957 0.77342045 -1.3535011 -0.7003332 0.16086194 0.29530108 1.2059828 1.2995927 1.0813818 -0.8981196 -0.7585883 0.18217579 0.20239474 -1.9965479 1.1751953 -0.2780183 -0.4286179 1.0407852 -1.029835 -0.04617716 0.09080316 1.771336 0.69449574 1.856815 -0.16750608 1.6212587 -0.4891603 -0.106163815 -2.3270469 0.39857465 0.086565904 1.5148119 1.3467484	Hydroxyacetone is a propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of propanones, a methyl ketone, a primary alcohol and a primary alpha-hydroxy ketone. It derives from an acetone.
5283389	3.1759298 7.1847053 1.3394527 -7.250695 -0.80246675 -5.442194 -5.5196257 3.1339376 -9.943455 7.312214 11.547018 -6.6264315 5.2351027 -1.1222132 1.2186933 -4.842483 5.01448 6.0153375 -11.678302 2.8069701 -1.8976204 -3.330395 0.3545534 -11.483999 -4.436762 6.3875794 3.572969 10.949057 -5.9209876 -7.804969 -0.41165566 -6.129711 -2.7388215 6.045103 12.014463 8.717856 -0.3377123 11.64611 0.027308406 8.146009 0.61285436 -9.351483 -1.8173753 -1.6854649 -10.215068 3.203256 -0.33754706 2.0643919 -3.287131 5.320114 8.722762 6.3016605 7.9353185 7.310589 3.305413 -6.2129254 -0.1732729 0.81025875 0.87494594 -5.1686826 0.67754555 -9.703279 0.67248315 12.574834 2.7384279 1.695081 2.2881062 -0.46885282 4.941253 -8.455184 4.401745 -1.3098781 -5.5382466 2.535072 -1.7049934 2.64816 -3.3619223 7.427733 4.350199 2.7057557 -5.4640465 -1.2572751 1.6467149 11.672409 3.0210075 -1.6562885 -2.1578176 0.77618766 10.953271 -8.5064125 2.0623982 4.190738 8.256275 -0.8432144 -1.4619429 -1.1994039 0.06057179 -0.16761196 1.9421616 4.2121396 4.317237 2.211107 -6.365573 -1.673618 -7.7365417 5.512073 -1.3417083 0.36361817 4.3339634 8.423107 -5.9314837 1.7799014 -11.60128 -4.563911 -1.0997981 1.2879318 -6.539999 8.288238 5.5663815 10.236422 13.852104 0.45206282 2.6057625 0.24840727 8.848334 -18.603905 9.703452 13.807052 -4.7382736 11.206352 11.303167 -7.3480897 -4.747315 3.6383245 8.893049 -4.695045 3.0400686 0.19309711 14.450661 4.3154383 -3.17674 -0.24321103 3.3016737 5.8160386 9.665254 -16.862865 -4.499947 10.619591 -8.998361 -0.5529506 0.0214995 -2.492737 -9.956161 2.8645291 -3.0384386 1.730032 2.6291556 9.3127165 15.437517 -3.837976 -13.333717 5.336407 -2.6480908 -5.9447265 9.692901 -0.53633475 4.0010915 10.860733 -5.397051 5.851302 0.3476785 7.1169996 0.3772456 4.021051 -0.2533185 1.9261347 13.297234 4.5554705 -9.27031 -7.1636143 2.069191 1.9533877 -5.1969495 1.5426282 8.853076 3.7257364 -4.3632936 -1.5077989 4.3311076 7.8655224 3.1014853 11.590084 0.67694557 -2.3122647 1.6256106 5.2576895 6.776929 5.584708 6.4315753 1.9623599 -2.534914 1.2177893 2.7059908 1.4105545 1.8311245 -5.975348 1.6742486 -3.0983534 3.0638268 -1.0265111 -3.8610363 3.1117728 7.350883 -10.232885 5.302329 -3.6586897 -1.8778225 -7.5437603 6.8249726 -4.116362 -3.9330103 11.57056 -7.3321276 4.8851223 -17.003225 5.505601 -7.524474 -0.087873936 -6.2491465 5.400176 4.1250954 1.422088 -3.6092901 -6.3864837 2.7982597 1.1860847 10.743348 -2.431656 -7.748502 -4.8993297 -1.5070319 -1.1995876 1.4267968 -1.6310548 0.25259745 3.2070758 -1.2003655 -0.26858366 -5.263022 12.350579 10.813819 1.3532338 -1.6389089 2.0916822 3.1036701 -5.756518 11.36022 -3.705274 -8.347943 -6.676362 4.7510777 -6.9060946 -4.2816954 -3.9089444 2.4390473 1.9692231 6.634186 -3.7831726 9.573798 -3.56544 -5.8750954 -1.6739768 1.6130309 3.8696718 -1.0823653 11.589878 -2.506647 1.1236155 6.8750105 -4.9920535 -8.305869 6.2836246 -2.5862577 1.1239494 8.402805 7.4602013 1.7905618 -4.305994 7.8829465 6.5055027 7.7009716 0.2639175 6.3765554 -0.70881486 3.9294436 -3.6407871 3.9089026 1.2405382 2.5961196 3.0931237	N-arachidonoylglycine is biologically active derivative of anandamide It is a N-acylglycine and a fatty amide. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoylglycinate.
70680314	-12.330877 32.254665 19.028 -2.9042556 3.713965 -89.548225 10.534313 -1.4245532 54.4061 19.836227 -1.6222813 -22.344625 -43.004723 28.218962 23.860088 -14.503376 23.68531 -39.62939 -106.85345 51.595463 -25.876839 -66.65201 -51.08687 -23.041851 -40.71955 9.821547 12.371998 27.909039 6.7179937 -26.83869 10.859304 -8.736664 13.7962675 39.627 76.10699 -0.09562656 -23.377766 46.961517 11.384322 0.2802984 -49.517757 18.69207 -9.099786 5.3224897 -13.718243 0.34174547 -4.673349 32.93548 -5.0962353 95.03278 32.794514 -14.532245 45.749065 8.070481 69.511086 0.048227295 -17.531858 44.027905 -17.673807 -10.791092 19.817398 -33.146374 4.236747 24.901716 -27.962446 -0.5081669 20.33012 17.546041 -2.9669917 -34.0138 3.1274097 21.134361 -46.043858 20.245636 -0.13185462 -29.878492 -77.59612 50.981068 -4.4735126 10.883911 -42.37997 -32.60367 -24.671247 12.996773 25.823528 -10.275569 41.157887 13.18753 36.608982 -15.736662 -5.4020457 -0.639376 -1.7772152 16.205902 -8.56135 -23.717617 39.156998 13.140234 0.18511365 -16.428799 44.060635 -3.0508149 -62.498856 -2.6296546 39.900505 19.01485 -5.388975 5.5498285 8.266178 23.452707 -32.935303 28.795624 17.625801 -9.141881 66.23218 -42.856056 -20.402365 23.622868 46.71617 36.997246 42.937366 16.017141 -52.558125 -16.230885 30.859844 -89.31863 73.63988 36.29879 -55.24093 36.726547 0.2086659 19.03889 -56.083466 75.88571 95.70852 21.007565 23.397606 -15.73502 70.41172 61.89501 -38.283585 -0.860794 17.158459 20.69516 100.79357 -35.914375 -34.6607 74.350586 -57.346928 10.516945 40.127956 19.534088 -43.117393 17.868303 0.11066373 27.004917 83.051285 46.93627 90.13756 -18.831152 -83.993904 3.5258603 -40.544403 -2.4924738 27.68228 -12.266356 126.65941 34.73064 -50.18043 0.027883008 35.82755 49.99603 38.175972 -11.758227 -14.851736 2.1294951 60.280758 57.80601 -14.406325 -9.997142 -48.356236 11.335538 -43.988632 1.4859009 5.5389175 -16.304728 13.808925 -37.218895 16.29344 -4.3677645 29.86333 23.902332 11.004895 30.976168 3.483907 33.765137 7.846563 4.2316093 9.757005 11.4478855 3.6207998 -7.6677704 24.877663 61.569134 24.515532 -5.2669387 -10.940504 2.9666066 -3.0781453 37.13866 8.852692 -12.842674 -34.79169 -18.858368 -23.647306 38.417225 -10.874502 0.36278826 22.739809 -27.404808 -10.746086 -3.2298977 -3.3737562 43.302193 -18.971386 -43.239307 -44.262775 15.142961 20.553982 23.663046 -0.32903284 11.702408 12.26469 5.9621487 -10.091159 7.1972537 49.74904 -4.2056375 -63.788586 -28.031572 -13.5858555 -5.672981 -0.7892019 -12.466819 37.906574 11.160184 7.221835 -32.879936 -12.25832 -8.418087 15.359844 15.041025 -28.741005 24.621895 29.240746 37.92899 0.0007676631 -67.09139 -29.561172 16.426302 -31.744057 -30.669773 12.359136 -6.6428514 9.989414 -20.072712 31.799944 26.485554 45.995857 -10.800256 5.030137 3.3488207 6.3503494 4.560721 69.93265 63.89062 -7.596547 -31.36164 34.007927 29.917383 2.5387664 -13.145498 10.115155 1.4173046 45.424206 -41.082577 -26.292345 -17.717993 55.2027 14.923864 23.807072 -26.82898 78.637596 -6.7444553 21.73474 -67.528694 -12.168827 -16.958706 38.515495 17.716448	Beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is an amino oligosaccharide (dodecasaccharide) consisting of two tetrasaccharide units, each consisting of two beta-D-galactose residues, one N-acetyl-beta-D-glucosamine residue and one alpha-L-mannose residue linked in sequence (1->4), (1->4) and (1->2), linked (1->2) and (1->6) to the mannose residue of an amino trisaccharide comprising beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4). It is an amino oligosaccharide and a glucosamine oligosaccharide.
8467	-0.41104972 2.7787898 -0.91222537 -1.5457016 0.3860624 -2.9554791 -3.4324906 1.3059177 -2.80898 1.7266676 5.806668 -4.456513 2.0397897 4.9586062 2.6828117 -1.1135542 2.6831896 0.8885712 -6.355663 2.7344062 -2.0779893 -1.5411739 0.4560159 -3.5406144 -1.116281 -0.7365769 0.013085179 5.4903135 -2.0590942 -2.0268826 0.3510899 -1.1579852 1.1275961 2.2549803 1.7388172 3.2238185 1.5527828 1.9461944 0.33558926 -0.24826396 -1.3003498 0.6188482 0.007181732 -3.1903663 0.15989873 -0.8533702 4.3565345 -2.4485786 0.53155726 2.3048604 3.8860567 0.14484078 1.5793003 1.5936626 -0.65295076 -0.03805562 -3.143637 -2.3055842 -1.6908866 -0.20970316 -1.3611754 -0.9815675 -1.0794783 2.6478019 0.05542204 0.4986623 0.611457 -0.3495693 0.82433957 0.42610365 1.3547144 -0.28878942 -0.6953883 1.1898897 -1.4418517 -0.8492776 -3.411966 4.7988076 3.8211634 4.1355357 0.61613333 -1.9458559 0.44008055 0.16575938 -0.42941362 -1.0715047 -0.7774023 -1.4560692 5.140348 -1.8335885 -1.2952347 -1.967596 0.66481304 0.11558866 1.1096612 0.781941 1.4533594 -0.3748356 -2.002753 0.17959799 0.050811447 -2.798168 -3.2226496 -1.321754 0.3034578 1.1882589 0.3731285 -2.943291 1.3580929 0.5152208 -2.205623 -1.675476 -3.2050965 -0.8720144 2.6547189 -1.1285957 0.87408376 0.95848477 0.76157343 2.9753547 2.593486 -0.31531796 -2.2988129 -1.1640012 4.239139 -4.9982357 3.3240962 3.2633867 -0.77073926 0.63376904 2.2486234 -0.20160264 -4.3281226 0.53907615 3.4227388 2.8504758 -0.6304887 -2.3445652 2.179721 3.2898352 -1.3893696 0.018475726 -1.056334 1.7142614 4.759595 -4.803163 -0.98054594 1.2654922 -2.6454103 1.1282904 3.8196824 -1.280352 -6.7409887 0.97853136 -0.78956854 1.3808459 2.2441494 0.65834177 1.8151013 -3.382429 -2.5533524 0.8008092 -1.3755906 -1.4569404 4.7289495 -1.0698166 4.284732 3.229004 -2.0186667 -1.9038706 0.37889266 1.7693404 2.7768874 -0.7948623 0.8137722 -1.0342706 2.636928 0.24186228 -2.5757859 -0.023299152 2.5981011 -0.62625873 -4.0075808 -1.6404622 1.9257946 -1.0083394 -3.1016033 0.84659797 -0.5111506 0.5448754 2.2827485 0.10539848 0.8601457 0.019302025 -1.8813342 0.21989214 1.799504 -1.1917826 0.00049649924 0.07095322 0.15207855 -3.5281465 1.1072806 1.6278133 -0.05678381 0.48694843 -0.7965727 -0.84072083 3.0976052 1.5326191 -1.6125635 2.7723777 1.8571668 -1.4051473 2.177417 -0.3075234 -0.29866883 0.9005325 0.58310115 -1.7001579 1.2217598 -2.232618 -4.3383965 -0.32851937 -4.1488442 0.38703644 2.2627358 -0.8497385 -0.13769868 -1.8136781 1.4726738 4.456024 1.0856628 -2.0379784 -1.2869885 0.3021406 -0.46767163 -0.36983857 -0.28404492 -1.1836839 0.1571924 -1.8850019 0.19379437 -0.49365205 0.7118903 -0.377599 0.81456673 0.38801205 -1.7131062 2.570072 0.73796844 3.0042417 2.5973923 -0.34069952 -2.0561867 -1.3157554 1.3305666 -2.9972289 0.17762758 -2.6228626 0.11920682 -2.5141208 -3.4637966 -0.2026311 -3.0739312 0.34558973 0.230706 0.36025873 1.347715 2.501612 1.1815107 -2.181165 0.78570366 3.4388268 4.1649375 -1.2017787 2.0509038 2.811298 2.2957246 -0.39584807 -4.89717 -3.251156 -3.5279567 3.6269572 3.4891055 -1.5843035 2.7149677 -1.1599938 3.0893729 1.1510158 0.50951886 1.4829504 3.6262639 -0.7283969 1.678595 -1.609814 0.23195632 -0.2257066 0.64910537 2.2069726	Ethyl vanillin is a member of the class of benzaldehydes that is vanillin in which the methoxy group is replaced by an ethoxy group. It has a role as an antioxidant and a flavouring agent. It is a member of benzaldehydes, a member of phenols and an aromatic ether. It derives from a vanillin.
119607	-1.9714241 5.950668 -4.3013062 -3.3772945 2.0920846 -6.7357445 -8.979665 4.2955165 -3.8072894 2.3212388 6.4005303 -7.341938 -0.37822226 9.968135 4.809488 -5.044348 1.5717498 -0.3580811 -10.431875 4.797117 -5.498349 -1.4021337 0.061868347 -5.0448065 0.93609273 -1.664561 -2.004396 5.4505024 -4.4066105 -4.2967615 -1.8143935 0.7632127 2.986679 5.515845 -0.7016211 5.904905 1.20693 2.7364316 0.4058305 -2.045706 -1.5168533 3.1322467 2.7109826 -2.6610293 -3.498916 -2.5716927 10.082464 -5.2437954 -1.7113782 4.197683 6.067604 1.0486584 4.155544 4.07309 -3.5079737 1.0241135 -4.1743255 -5.2431097 -6.351138 -1.3926284 0.7638269 -0.52837783 -1.2322619 0.0024113357 -3.2884767 3.0912545 -0.98344207 2.6630971 -2.849388 4.7526503 2.0043328 -0.15329733 -1.9381771 -0.45798057 -2.8029022 -1.68933 -4.959691 8.83741 8.88619 9.600522 3.1716964 -3.9005585 2.1240315 1.1727955 -2.6515157 -0.9557243 0.2877371 -1.8154687 8.662085 -2.995723 -3.591698 -8.579748 -1.8151131 0.14579922 0.51347065 2.2782993 2.5354419 -1.3303639 -6.4676056 3.0555937 -4.9271364 -5.0058255 -6.5477858 -0.938077 5.2940836 0.80729246 0.47826922 -4.4894667 2.1760054 0.729764 -6.7825656 -1.9460804 -3.196179 -5.1364603 7.470094 -3.6262808 4.120888 1.3258207 0.2905914 8.930149 2.7869647 -1.2587428 -6.546986 -3.1264381 9.080666 -5.1075416 6.2248297 3.0820668 -0.4065975 1.5017588 6.025011 0.6784915 -6.232721 2.4410408 6.9428687 2.8489757 -0.8955554 -6.1823406 0.96517646 6.594787 -2.3349328 -1.1404766 -1.8078085 3.2163851 11.298648 -4.3804884 -3.527022 3.0488255 -6.999828 0.29032066 11.550416 -7.630976 -10.494131 1.4449037 -3.3970015 -0.8622553 3.1018229 0.09804416 -0.29495367 -8.198764 0.22111441 -1.3871077 -5.8599396 -0.45525986 7.323599 -3.4946563 10.231633 3.568864 -2.4161434 -3.9659083 0.6942485 -2.3180878 7.9118485 -1.8550777 3.0561702 -2.7637622 5.440107 0.3915314 -4.233178 0.69785476 6.6815996 1.6570867 -4.941233 -2.5954585 3.088816 2.6229658 -6.6869826 4.5407133 -0.6205963 -0.24158771 8.176308 -1.9254676 -0.15200487 -1.534966 -5.7317176 -4.5209384 2.8714032 -0.89670193 -1.147004 -1.4147183 0.70411724 -12.695999 1.3779925 4.206368 0.8900049 3.9497962 0.42520016 -2.1307511 8.623752 4.964004 -2.7129998 9.961737 1.9097953 4.546284 5.361659 2.6369543 -0.9606353 4.6431994 -3.4156334 -3.7306406 0.67990386 -12.500366 -7.9075193 -3.3230743 -6.6717095 -1.3784258 9.46871 -4.7898993 4.1731668 -3.791578 1.283109 12.314902 3.5773425 -2.4188962 -2.7410748 0.7116102 -2.301277 1.0386676 1.4922831 -1.15739 0.033056565 -7.0728703 -6.2039604 0.9074182 -2.7452424 -3.627086 8.071982 -1.332935 -5.228858 0.7694448 -0.059591077 6.1178393 6.8556895 -1.0678072 -5.571191 0.5382156 4.3708158 -3.8098533 1.0190469 -8.805289 -0.38301772 -3.3439267 -5.6999617 6.6687727 -6.6497464 -2.1698728 -2.7924445 2.4799876 -0.7463921 7.5521283 3.3633518 -1.6490021 1.8296326 9.602492 12.472255 -5.9378643 4.3558927 5.4367213 2.3401287 -1.0691757 -8.096707 -8.876494 -3.7141886 9.995932 5.5000453 -4.9385066 5.976239 -0.23643339 6.1967235 -0.69357735 3.0340922 0.2000833 7.3177915 -3.0849886 2.5732362 -4.524242 1.471044 2.6835866 0.085853696 4.7793984	Valdecoxib is a member of the class of isoxazoles that is isoxazole which is substituted at positions 3, 4 and 5 by phenyl, p-sulfamoylphenyl and methyl groups, respectively. A selective cyclooxygenase 2-inhibitor, it used as a nonsteroidal anti-inflammatory drug (NSAID) for the treatment of arthritis from 2001 until 2005, when it was withdrawn following concerns of an associated increased risk of heart attack and stroke. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, an antirheumatic drug and an antipyretic. It is a member of isoxazoles and a sulfonamide.
45480640	-0.74690557 17.70999 2.660973 -15.566833 -6.101069 -23.724573 -5.297157 14.082822 -2.0403059 1.3980598 13.871258 -18.78505 -0.69675756 8.491303 -3.6378298 -11.125364 -2.1235814 1.0385671 -23.864012 10.764998 -24.305729 -18.72394 -10.520999 -18.456345 -9.060343 6.690277 8.176808 12.667217 -9.647983 -20.479338 -4.8808827 -15.445747 3.7206912 16.290825 11.637823 14.0055275 0.13445377 11.877957 -4.7335596 17.803938 -6.715129 -3.3442457 -2.308125 -8.944608 -16.733116 3.9112532 6.6991496 4.2978964 -6.6487455 9.572982 22.781439 2.446263 7.286759 14.205236 11.6764965 -5.351978 7.9408507 -5.0359616 -8.9688 -3.3408349 -2.435845 -6.469905 9.656134 8.657158 -8.397109 8.032384 10.640594 4.892243 3.5378997 0.5548688 6.625358 12.8661 -15.394936 -1.1981673 -14.277155 -3.0585012 -14.083708 5.22113 6.9675326 15.765907 -12.276251 -19.0507 -1.2822763 6.4560404 4.890244 -7.788127 5.596995 16.095251 14.850135 -2.5307693 -5.271003 -3.5486968 -0.8501711 6.620102 -4.5694637 10.249587 6.4532046 -2.6716595 -9.723286 4.7074747 4.866642 1.1668257 -16.299417 -11.875307 -0.6137613 -8.777133 -3.7840586 -2.6634583 -0.5029281 13.40281 -14.041185 -13.478794 -13.977322 1.5369143 13.877703 -3.8736815 3.5765395 2.5076249 9.826249 15.019264 14.837719 -3.0886405 -21.715466 -5.3356423 11.147176 -16.523886 24.223017 26.229488 -1.171797 8.485106 21.437819 1.4667215 -20.241434 11.86867 22.894676 0.539139 0.42174712 -5.2661014 29.032406 5.896047 -2.2860203 -7.68748 2.2630553 19.996937 26.955769 -20.605585 -0.30612868 14.650463 -10.995326 0.12667215 10.658307 1.0815053 -29.166246 0.41090515 -0.49940792 -0.75491744 20.7942 9.443942 14.401002 -11.000222 -19.438286 4.793701 -14.833124 -16.55311 11.057848 -19.693325 24.962267 7.65362 -14.156422 3.90507 -0.65408206 11.302739 8.841994 -4.6870604 0.6649527 -8.477107 25.400532 17.048834 -10.026535 -18.42254 12.721147 -3.2773776 -14.294239 7.6672597 11.338855 -1.8570884 -7.7264524 9.504945 7.191369 8.960139 20.459267 18.573189 2.883769 -8.424782 -12.205729 2.3648727 7.575083 4.867735 -4.5835423 -7.435941 -11.317272 -9.743588 8.864373 14.111409 2.5006177 0.7468899 6.570458 1.8937982 13.891284 9.986701 3.9452221 2.770998 1.2915263 3.4371343 8.486892 5.531655 -14.076862 2.7013602 8.011293 -0.46366817 0.066806525 -5.219484 -13.957189 2.8672972 -24.936623 -3.5182781 3.2060926 -1.1021221 -11.622284 1.4347321 -0.35324475 11.959085 -10.8265915 -6.633521 5.4969945 -4.120696 13.1301 -1.4756544 -0.74449027 1.0616847 10.263543 -7.5103726 -7.122401 -7.7888827 13.9840975 -7.01774 3.0302858 2.276032 -7.7166834 7.1173973 19.922022 9.353627 3.805824 10.018458 -9.175226 -0.605391 15.721327 -11.767664 1.9699103 -6.6682396 8.113302 -13.69271 -5.3875155 4.123322 -2.5690255 4.549305 2.3392797 2.7033784 14.100012 -8.864589 1.9865761 1.8613558 6.556411 13.525126 24.691984 5.281569 5.603346 -2.973611 -4.253693 -3.0662382 -11.405797 -5.273576 -8.042614 5.6868334 20.88721 -2.774498 -0.8468053 -0.23580773 13.487648 -0.92933697 21.092548 0.8292301 20.605284 -16.539587 -0.36684805 -14.869207 -4.143699 1.8266352 13.353085 8.368136	Coenzyme alpha-F420-3(5-) is the penta-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme alpha-F420-3. It has a role as a coenzyme. It is a dialkyl phosphate anion, a ribitol phosphate, a member of pyrimidoquinolines and a tetracarboxylic acid anion. It is a conjugate base of a coenzyme alpha-F420-3. It is a conjugate acid of a coenzyme alpha-F420-3(6-).
70624	-1.5142039 2.6357994 -1.695436 -1.7599555 2.1795251 -2.985 -4.6449137 1.2211949 -2.6368022 0.22610036 2.5446227 -2.2026517 0.7680663 1.3784488 0.8445058 -0.3298702 0.31498572 0.09953648 -4.798015 1.9865679 -2.7150047 -0.9248878 0.35241446 -2.998522 0.9010642 -0.18006685 -0.76028836 2.5746207 -0.46676847 -2.5731103 -0.8104405 -1.0410852 2.4161155 2.2332401 -0.361448 2.9393537 1.0726619 0.80415326 0.9374085 -0.13384444 -1.8801801 0.44352925 1.1076897 -1.9622406 -1.5178103 -1.6210821 3.588006 -2.5292416 -1.4110209 1.6403255 2.6122332 1.0310892 2.374701 0.8720716 -0.66453934 0.017346963 -1.4026845 -1.7760893 -2.9613855 -0.11766793 0.29275477 1.0482177 0.5758597 0.31500188 -0.98578984 1.7215999 0.48227906 1.1971169 -1.9140348 1.494315 0.7689045 2.096437 -0.5765983 0.37630284 -1.4087265 -0.03899812 -0.7714763 1.5218192 3.3236275 3.3744566 0.7471657 -2.0598485 -0.33428246 -0.10089725 -0.66962177 -1.1257704 0.2756498 0.1379677 3.4705215 -0.33503342 -0.99121064 -3.3735669 -0.55537426 1.763581 0.73209345 0.93937314 -0.7318573 -0.16756861 -3.867405 0.57383484 -0.45116514 -0.7134698 -2.5512197 -1.0297682 1.6704497 -0.023575634 0.08161747 -1.5192944 0.7198374 1.4594271 -2.242202 -2.8460927 -1.6799452 -1.6279693 2.6627877 -1.9012445 2.4932873 1.3640314 -0.6049722 2.3482401 0.15644379 -2.4007244 -2.0934358 -0.8402396 3.0648303 -1.5579801 1.8639636 2.4024277 0.11909987 0.469195 2.489973 -0.098808855 -3.2677412 2.0750828 2.3773518 1.3945799 -1.8947147 -2.377936 0.96713537 1.3015653 0.6594981 -0.7616308 0.7830206 0.6517956 3.8219774 -3.5272827 -1.7731253 2.2110064 -3.448234 0.0066301078 4.3685055 -2.3290722 -3.2946277 0.7080836 -0.24639332 -0.4289692 2.1590662 -0.7895919 -0.7937208 -2.737551 0.17432025 -1.5916243 -2.8637714 -0.73596966 2.59503 -2.1368074 5.7052717 2.1624875 -1.7112508 -1.8324723 -1.0653054 -1.5277125 3.405033 -1.2655584 2.6335828 -2.4636273 2.1040146 -1.2236127 -3.3042085 -0.21251296 3.734518 -0.22382547 -1.947678 -0.81215656 2.3777604 1.2978321 -3.3088353 0.723074 -1.0443454 -0.14270759 4.9846306 -1.1800125 -0.449629 -1.3052874 -2.786965 -0.6664324 1.3672554 -0.9334545 -0.026914164 -1.3097299 0.865926 -5.719411 1.2077398 0.7519867 0.77364695 0.861536 -0.10329907 -0.6668551 2.9861484 0.8417092 -1.729328 4.379187 1.3393952 1.2074807 2.7446954 0.77968967 -1.839989 1.1210654 -0.9282416 -0.9556794 2.31033 -4.8265166 -3.6289272 -1.216269 -2.4028864 1.0131824 2.7850974 -3.1648545 1.0032383 -1.1189309 0.26807472 4.320462 0.92540085 -0.8291767 -1.2999848 0.93524754 -0.31987387 0.58220214 0.55342275 0.47385693 0.42951 -2.1729224 -0.7732593 1.1019776 -1.5245279 -1.401505 2.7622004 -0.19542341 -2.276187 1.4026761 0.8367303 2.5922444 2.387244 -0.4395024 -2.9385123 -0.30696413 1.989489 -1.0133449 0.60442734 -2.802483 -0.6943889 -0.2609668 -1.8227031 2.2184384 -2.903278 -1.1986777 -0.7199657 1.745005 0.64663464 2.149036 0.7346508 -0.71666694 0.77823395 2.9063241 4.8118396 -3.5704918 1.4586635 3.154683 -0.05803439 0.52453595 -3.8314173 -4.073993 -1.2874831 3.3007002 0.8442413 -0.34857547 2.0346994 -0.81890684 1.3414294 -1.415697 1.1751515 0.8432667 1.880459 -1.6996759 1.7897499 -0.9593276 0.8421341 1.8307475 -0.10823761 1.2252648	4-chlorophenylhydrazine is phenylhydrazine substituted at the para position by a chloro group. It is a member of phenylhydrazines and a member of monochlorobenzenes.
11266	-0.056963034 1.6509575 -0.48675716 -0.97886604 -1.2152789 -2.747096 -0.48281193 0.8227322 -1.119327 0.6188015 1.3207313 -2.797166 0.51354945 -0.022354558 -0.57024753 -0.54401314 0.02770266 -0.55285525 -3.4765503 1.4866328 -2.0923827 -2.6119475 -0.02326539 -2.4333234 -1.2639818 0.21980424 0.79705435 1.3365623 -1.2047005 -1.7769243 0.113521084 -1.8003192 -0.40417808 2.0529737 1.5210903 1.7724321 -0.63417804 1.6851863 0.12196274 2.3205342 -1.2135769 -0.025533374 -0.33228025 -0.66450554 -1.9516344 0.24116912 -0.16379258 0.7663229 -0.49558592 2.4135232 1.6434723 1.0307794 0.45248735 1.7707793 1.0516877 0.43196505 0.4668863 0.69093835 -0.31485116 -0.9302912 -0.4217607 -2.4800422 1.4911921 2.8865056 -0.68342173 0.78909624 1.774471 0.27175397 -0.076622404 0.41058794 0.54866713 1.3280191 -1.7189437 -0.177506 -0.6888045 -0.56136703 -1.1501151 0.7867233 0.4316697 0.9494253 -1.4587102 -0.69425 -0.18439774 1.5272124 1.139442 -1.9236054 -0.20509353 0.8468885 2.605713 -0.038079128 0.42057973 -0.2323217 -0.22602578 0.84127593 0.25233772 1.5885396 0.19888277 0.15974902 -1.233504 -0.03949509 1.0587511 -0.13573831 -1.7332317 -1.6461426 -0.24193767 -0.2597696 -1.5908077 1.3838339 -0.6564206 0.8560247 -0.92333984 -1.5620018 -1.6060725 -0.31532726 0.103901744 -0.321679 0.043746248 2.0834541 1.1886314 1.8786938 1.0119047 0.73529106 -1.7123721 -0.6101834 0.78604364 -1.3265843 2.2490754 2.7479525 -0.60256296 0.23237145 2.4946108 0.6965033 -2.4826877 1.6085061 2.5107179 0.15506685 -0.19044662 0.057594195 4.0641904 0.17189696 -1.2015476 0.076455325 -0.9010315 1.5497944 3.0254896 -3.591427 -0.8993878 0.96831316 -0.54554296 0.9470027 -0.3658988 -0.45554549 -3.05433 0.79577315 0.6782737 0.17146449 2.6209733 1.6607611 2.2349472 -0.5494048 -2.520262 0.4780576 -0.6646103 -1.5598027 0.5717556 -0.7585008 3.5616477 1.2579714 -1.7010647 0.3354441 -0.035327792 3.0207884 0.74537957 0.37309813 -1.1245564 -0.090859726 3.7873635 3.031402 -2.1412761 -3.2711275 0.80291665 -0.84450954 -3.0106225 1.0618839 2.0819123 0.51153517 -1.4833316 0.039989024 1.3248675 1.4334687 1.5341538 2.5108473 0.7305448 -0.9630504 0.50627935 0.2718561 1.408303 0.92222655 0.067007266 -0.5631738 -0.7950647 0.20794931 0.7896969 1.2250011 -0.2984665 -0.39804807 0.6171876 0.20074335 1.3277283 1.4040879 1.0473837 -0.23619974 0.53722215 -0.19340493 1.3624057 0.57590884 -2.064722 -1.3518008 1.5185857 -0.7537982 -0.93847585 1.0859559 -1.2836047 1.9666632 -3.35019 0.22862998 -1.4885945 1.7395947 -1.3803174 1.3088835 0.6280311 1.1954216 -0.74321383 -0.8139461 1.135586 -0.1419513 1.1652671 -0.21631342 -1.5943282 -0.890841 -0.68329465 0.6447324 0.8947473 0.18209687 1.2980201 -0.7536204 -0.3206802 -0.77774835 -1.747119 0.23932129 1.8427094 0.86696506 -1.0067441 1.1365027 -0.5773514 -0.7832121 1.266846 -0.770852 -0.21585098 0.29423416 0.5040262 -1.3833337 -0.65096337 -0.952656 0.18837088 0.5622595 1.6196556 -0.3217001 2.0968 -1.1818022 0.76846755 -0.70895475 -0.19507405 0.6688449 1.7560712 0.8634901 -0.80867535 -0.6357056 0.50185764 -0.5421371 -1.6319171 0.48197517 0.50103235 1.3460345 2.5894322 -0.1148808 0.26318318 -0.23467529 1.564069 0.6676369 2.6688807 -0.75999385 2.1183786 -2.0618186 -0.7591346 -2.398681 -0.35979426 -0.4200834 1.3282509 1.0558702	2-hydroxybutyric acid is a hydroxybutyric acid having a single hydroxyl group located at position 2; urinary secretion of 2-hydroxybutyric acid is increased with alcohol ingestion or vigorous physical exercise and is associated with lactic acidosis and ketoacidosis in humans and diabetes in animals. It has a role as a human metabolite and an algal metabolite. It is a hydroxybutyric acid and a 2-hydroxy monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 2-hydroxybutyrate.
9821318	-3.1024902 4.751767 -1.9159291 -0.29620004 -0.35427344 -7.2626157 -5.4817314 1.1620586 -5.5080824 4.74507 10.508796 -7.45947 5.661373 7.4379354 7.3965645 -4.7129173 1.3515115 -0.90451074 -12.702879 8.183017 -5.5191483 -0.098192826 -0.47028053 -8.769772 -2.7354815 -2.5979924 -1.8439592 9.2276745 -5.9811897 -4.814493 -2.3723853 -0.9464176 3.9154468 5.6884046 2.3625937 2.7666955 0.804919 5.0829167 3.5193927 -1.3335083 -1.4667339 3.1823575 1.4996324 -2.5632515 -1.957754 -4.6303396 9.274226 -6.9385695 -3.8982856 2.0072017 9.104061 0.16664115 4.836877 4.778151 -0.8999231 2.042685 -7.722585 -3.5753908 -4.282263 -2.3661318 -1.0895066 0.55652434 -3.7578313 3.6215043 -3.1527016 4.084614 -0.8238691 -1.7057254 1.3928673 0.8662387 1.8200706 3.516799 -3.011128 1.3922 -4.442919 -3.0293837 -10.008148 8.553647 7.8366513 9.811405 2.9036946 -3.7860734 -0.36228132 2.5341973 -1.6933341 -4.0508213 -3.2398007 -3.373966 9.390609 -1.5713358 -1.3272882 -7.4709682 -0.20284411 2.1125867 0.9577382 -0.99463254 6.2485056 -4.8722186 -6.944114 1.7823834 -0.4005357 -2.9095433 -7.192046 -1.0859709 4.1662545 2.94764 1.6429667 -7.837478 2.3344426 4.10908 -5.223806 -1.1914954 -4.183719 -5.033331 4.8222218 -0.72774184 3.59089 1.7688233 0.39282477 6.745112 2.2281606 -2.361897 -3.4622452 -3.7550497 8.707587 -8.812446 6.990363 4.62198 -0.47421265 2.718175 4.0760317 -3.0126874 -6.6191235 1.72434 4.1448436 2.686993 -0.22658247 -7.3459845 2.2707286 4.565736 -3.8058863 3.5424273 1.9041662 2.5671794 13.843549 -7.012941 -4.425102 3.813504 -4.722692 2.2392077 8.362491 -6.7401695 -8.226574 1.8186414 -0.6541767 3.0822875 2.2845347 0.66792095 2.343594 -6.0502534 -1.8711308 0.8953591 -1.9517536 2.0590355 8.154983 -3.8703115 11.366109 6.6989675 -4.9560876 -3.3334966 0.378397 1.5247952 5.8672457 -1.2809947 3.7236075 -2.8670218 6.984866 -0.5193124 -4.761411 -1.3093058 5.458185 2.4550307 -6.7777023 -4.255731 4.1794696 1.2253325 -11.337126 0.8273518 -0.09170255 -0.13487898 9.835553 0.97773 2.0795562 -0.33886516 -2.8311431 -1.7521731 9.071213 -1.5238489 2.3105645 -0.11044112 1.1005366 -10.105178 5.492612 4.010971 2.7282012 0.09679334 -1.2098804 -2.429503 7.865547 5.346295 -5.2241 8.576366 3.4585767 -1.0705566 8.540596 2.5972931 -3.3977034 4.2343493 2.008478 -1.7595732 3.5795627 -9.112807 -7.8175163 -1.7112588 -8.446493 0.33742934 5.3238583 -1.4353036 3.1889644 0.48057842 2.9753904 14.618797 2.8744044 -2.2816813 -2.635633 -0.5920369 -4.1638155 0.9621501 -4.4136367 -2.1198294 2.172882 -6.847853 -1.6630099 -1.0058398 -4.783379 -1.8913212 4.9390903 -2.234744 -7.8161845 2.5797572 -1.3441639 6.779743 8.1545 2.159372 -4.4274073 1.1229886 3.5597892 -7.5292153 0.035467014 -6.5763774 -2.626885 -4.4586315 -6.1863866 -0.20081344 -7.835665 -3.646338 -0.062251307 2.9660957 1.6149474 4.26222 0.26246768 -3.7114267 0.94798064 11.616815 10.6057825 -5.949189 4.803841 9.101806 4.1192484 -2.2068493 -10.85464 -8.890444 -10.076398 9.468972 7.1343455 -5.7418776 4.619128 0.3235611 6.233816 3.1603417 5.2415595 -0.23971796 8.560853 -2.7707312 4.209781 -3.0336876 0.5893021 1.3501283 5.2867785 4.2991443	BU-4704 is an aryl sulfate that is phenyl hydrogen sulfate substituted by a (1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dien-1-yl group at position 4. An Aspergillus metabolite isolated from Aspergillus and Aspergillus fumigatus. It has a role as an Aspergillus metabolite. It is an aryl sulfate, an aromatic ether and an isocyanide.
45266742	1.5252266 5.328939 2.9670622 0.06164596 0.8010693 -11.020624 0.5537444 2.1548777 5.256225 3.4532397 2.7740064 -3.765155 -4.6346827 3.2447503 1.959432 -2.4748445 1.0199586 -2.385923 -10.980184 5.1621037 -5.594907 -7.8582206 -7.057649 -2.4838562 -5.651455 2.6963463 0.2584956 2.6058216 -0.44678155 -3.4388607 -0.31577808 -1.1840912 1.444642 4.515811 9.21819 0.39252913 -1.470457 5.149794 0.28513196 -0.40680695 -6.865037 0.7940639 -1.440671 -0.45260733 -2.5851219 2.061738 2.0468867 1.305935 -1.7867237 6.6630144 6.6521893 -2.5669165 5.933252 1.4337695 7.9687333 -1.193674 -2.3218622 1.9976393 -4.4023967 -1.4354991 3.4271536 -3.853374 0.44175518 3.2734804 -1.4883044 0.15898867 2.0216005 1.9471204 0.69285595 -4.0678453 0.7719183 2.8667743 -5.426567 1.5895399 0.32156476 -2.0346177 -8.821359 4.414098 -0.25737703 1.0075077 -3.189647 -5.153563 -2.542315 -0.09428216 0.5335464 -1.0676728 6.9403205 2.442484 3.5705929 -0.3275474 -0.5979296 0.21335728 0.50270927 -0.003709346 -3.2382252 -0.6604127 6.630754 0.61562866 1.4914542 -2.15873 5.281364 1.1740695 -6.8310056 -0.66837984 3.0477724 -0.08022509 0.8925371 -0.3964017 2.943406 2.6652663 -5.03316 1.0818412 1.5888331 0.13062438 9.271046 -2.918876 -1.5299277 -0.87947476 6.405841 2.8687162 7.1226587 0.18868093 -9.549318 -1.3106505 3.0559132 -9.231616 8.519997 5.1029882 -4.2746506 4.2783103 1.2282199 2.557117 -5.6721716 6.739346 10.505032 2.1169596 6.3597813 -1.6457227 7.4901085 5.771889 -1.5481683 -0.29050663 1.4320742 3.246495 10.47657 -2.82382 -1.5962176 9.067688 -5.6733465 1.2645134 5.5916905 2.884087 -6.821282 -1.3074952 0.32886562 3.7865357 8.809337 5.392322 8.100398 -1.8009897 -7.2587852 2.0544674 -5.0042543 -0.65176696 3.1445286 -3.5293193 11.944511 2.8340678 -7.2014813 0.34437802 4.6558924 6.4442706 4.2001495 -2.3256927 -1.5032347 -0.3449269 6.8489833 5.200401 3.2371638 -0.7508449 -4.91359 2.131941 -4.707623 -1.7953306 0.015606716 -2.7674348 2.3709736 -4.2566166 2.6920996 -0.22103752 2.7933517 5.0451465 0.98382884 3.1944132 -2.445695 3.4834783 1.3176396 -0.2529937 -1.1949091 0.8499068 -3.1113632 -1.7169696 3.8308492 6.5356135 3.5017483 1.0017926 -0.46502146 0.85253537 1.9801201 5.461177 0.8635595 -1.2786372 -3.820205 -1.1039034 -3.7186887 2.6672876 -0.10532629 1.7016735 4.743328 -2.6363902 -2.3116117 -2.249827 -0.40521696 4.762004 -1.9472221 -6.5870557 -4.37746 -0.5872702 0.6374373 1.0737809 -0.65845597 2.6634648 1.1191984 2.3555236 -0.62979954 -0.9453347 6.434202 -1.9078183 -3.886795 -2.017105 -0.44464597 -1.2159929 -1.3443711 -1.7620674 5.5290804 0.60101515 -0.43268642 -1.8323967 -0.3692822 -1.0174401 2.0443485 0.927074 -1.9851159 2.965664 3.4154637 4.965829 -0.7497424 -8.776622 -2.4027858 1.7866532 -2.3718138 -1.2899965 1.7031207 -1.0830662 2.265257 -2.1106496 2.6199298 1.5173352 4.1158824 -0.078749195 0.4076031 2.0023634 2.4544995 -2.504913 7.9101834 6.5240693 1.2968274 -6.1460533 2.350495 3.4725766 3.1108832 -3.5903716 -2.0080245 -0.41210383 4.6070533 -5.9106717 -2.010279 -3.030176 4.6925616 1.6673821 3.0296123 -2.516196 6.7949843 -1.7674425 1.8507808 -5.9787583 -2.7592778 -0.2553064 3.9670272 2.9996545	2-ammonio-2-deoxy-D-glucopyranose 6-phosphate(1-) is an organophosphate oxoanion that is the conjugate base of 2-amino-2-deoxy-D-glucopyranose 6-phosphate. It has a role as a human metabolite. It is a conjugate base of a 2-amino-2-deoxy-D-glucopyranose 6-phosphate.
9571072	-2.0072916 4.1346455 -7.659574 -1.8167661 -1.1998324 -7.5055866 -5.0718627 -0.15334618 -1.6647673 5.539805 0.8449673 -7.2460947 0.8352642 3.8206677 -0.76590765 -2.1783612 3.0381067 -0.6899182 -7.5692487 7.089351 -1.4847585 -5.163934 -6.194398 -6.8503366 -3.5655978 0.24220973 0.49044764 4.7111554 -4.301442 -6.6069508 0.17808215 0.5479461 2.7981868 8.941075 3.7442353 4.673196 -3.373514 0.26191846 -0.3776638 2.6442013 -3.0478437 5.340767 0.5976554 3.9393861 -4.3832016 -2.8825083 7.7218966 -6.1264987 -3.0339513 -0.8598858 7.189984 0.6097118 5.4175754 4.208533 2.96724 1.2107728 -0.64738005 -1.9386581 -1.6898142 -4.527697 1.8373744 -7.5401363 0.8277753 7.422783 -6.680269 3.3719563 2.222836 3.3939245 -3.529583 4.6620407 2.7501388 5.7837515 -11.185606 -5.264643 -5.2056937 -4.8984046 -12.31239 3.4413536 7.257833 8.314778 -2.650546 -7.010534 -0.5310182 6.025283 0.57449764 1.1112123 2.733503 4.984 12.117212 -4.1837983 -9.43623 -2.1163328 -0.90038633 8.165486 -5.9594054 3.184055 4.1731977 -3.3863125 -1.5423551 1.5580987 5.8734493 -8.159601 -9.180703 -3.2161086 5.5168877 -2.992131 -0.55620086 -3.072045 -3.3401396 8.052054 -1.8753313 -1.5564322 -11.434217 -3.637003 5.2717953 -3.2847915 5.0904617 2.5248022 1.6821007 6.2079415 3.8941004 -6.5101037 -5.1349216 -0.42656863 7.930139 -6.907897 15.648914 4.5985556 -0.36522973 7.6806526 6.3927174 2.8566496 -10.708844 9.872685 11.331589 -2.34359 1.235673 -0.50936025 8.521773 5.897813 -4.1495023 -0.936359 -1.0947996 2.5465667 11.529014 -6.5034456 -4.470333 10.877062 -9.241057 1.1184504 5.5257607 -2.3910866 -6.9387827 1.21138 0.27412048 -2.6916158 8.837034 4.19977 5.5120616 -9.231644 -7.414216 -1.2999395 -12.802713 -0.67627287 1.8203462 -8.577324 17.552225 6.1055818 -2.6548193 -3.5246577 -0.3020512 -1.5463274 12.929982 1.1752486 0.5484839 -3.5935159 8.04339 8.823992 -2.6406488 0.9778075 2.7418187 -0.66554713 -2.4005957 -6.1890025 3.9935644 -3.52652 -2.8770761 3.186132 1.1275408 -1.5727189 13.951429 -1.1669825 5.3404093 -1.4862098 -5.248294 -0.38583925 1.6624027 -0.24123545 1.0552577 -2.4739938 -2.4361613 -9.935376 2.599987 6.9547124 0.33148372 0.7602613 3.369707 -3.5736792 5.9493237 2.0755587 4.2152543 2.4395463 5.621669 6.204801 4.805852 7.920865 -4.0912585 1.9385475 -0.02040644 -1.9110441 4.6141515 -6.676848 -4.7773695 -0.7849463 -12.097006 -1.9319197 4.62687 -3.537582 -5.2127414 -1.3907943 2.6595716 4.7374907 -2.3170724 -3.4573982 -0.9902232 3.3085454 -0.725289 -1.8888273 0.24801643 -0.20179902 2.8390331 -7.234736 -2.228262 -1.2221136 0.13585402 -3.8045166 5.508636 -0.15067984 -0.8587991 1.3339316 6.663966 6.1810327 -0.897447 0.48028392 -3.8992796 4.839434 4.9918013 -5.7070923 2.5560627 -5.7334194 -2.024427 -6.4511423 -7.95841 -0.67963094 -2.917166 -2.094608 0.40342012 7.780621 3.9009025 3.7108595 -2.1748998 1.4649144 5.1759157 7.3769493 6.9324245 -5.0567446 0.5512748 -0.6706262 -4.8876157 -1.2257248 -5.979765 -2.008882 -2.2749102 2.2599518 3.6498117 -3.9161253 4.31624 2.8682363 0.52670217 -2.0727887 5.8420916 -4.8880544 6.143124 -1.6377128 2.2603548 -10.837245 0.6792102 4.966069 2.43921 4.040081	Cefdaloxime is a cephalosporin compound having methoxymethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino side-groups; a third-generation cephalosporin antibiotic. It has a role as an antibacterial drug.
21117616	0.5685477 7.3126745 0.82306886 0.10871309 0.9217762 -12.005503 -1.1965857 5.343394 6.7941484 1.8774195 3.7048948 -5.6517034 -3.795844 8.97596 0.7008735 -3.3527076 2.1889844 -0.9921801 -13.899923 6.871118 -6.8797617 -6.9497175 -7.8830256 -3.423076 -5.29715 -0.5332186 -0.774617 4.3592706 -1.8416415 -5.2451687 -0.7562598 -1.5426121 2.7138417 3.9336636 8.975675 2.0094585 1.1952775 4.5990434 -0.6593072 -1.179932 -4.5342603 2.5117843 -0.70166624 -2.4158664 -4.511359 0.8842273 2.4168332 1.9559623 -0.84894514 4.1916814 8.634405 -2.2003222 4.5283966 3.0574212 5.4519277 -2.912805 -1.9823357 -2.463613 -5.390348 -1.7522517 1.4539748 -2.058213 1.7400237 2.8893235 -2.3724148 1.7440677 1.5994618 3.4026518 1.9110479 -2.9863403 1.5993103 3.0680454 -5.226196 1.9515297 -1.5571636 -1.9794787 -8.622378 6.0249853 1.8157336 2.9586356 -2.275148 -7.1002154 0.16727066 0.9753859 -0.645841 -1.065169 7.3413997 4.167551 5.1907344 -3.5959523 -1.2554207 -1.6850569 1.4157162 0.6828797 -3.443364 -0.44003102 5.2857547 -0.27123362 0.0011798292 -1.0079718 2.006153 1.6047785 -8.467712 -1.3435843 3.469162 -0.6336291 2.1829681 -1.4680066 1.8337466 5.73404 -5.8428693 -2.2249043 -0.34232494 -1.1728213 9.427892 -2.0210621 -0.24871868 -1.5146157 6.8272457 4.974636 7.6108174 -0.93163913 -12.217749 -2.263358 5.4210587 -8.963384 10.707957 5.974646 -0.9171792 7.0017953 3.1419363 1.7692409 -7.9389544 7.935986 13.362792 2.7890124 6.528328 -0.5712409 8.337212 8.853405 0.09879708 -1.7265406 2.7267866 4.701042 13.587616 -3.2441099 -1.995385 11.024033 -6.5781465 0.64197946 7.6435657 1.5912368 -11.851721 -1.9090811 -0.15726683 3.0241437 10.096259 5.498688 8.042559 -4.021492 -5.7485905 1.1869705 -9.754121 -2.9194174 3.2355409 -6.069972 15.387384 3.4209247 -7.833723 -1.4135807 4.1257415 3.911689 6.1728573 -4.2633343 0.30296522 -2.3702514 7.8459826 3.6281343 3.6637006 2.2837503 -2.6248 1.1106404 -4.8171344 -1.7733364 2.7231333 -4.391979 -0.2892568 -2.4397852 1.7235025 -3.0074766 6.673845 3.124461 1.9944284 1.1798309 -4.033523 3.7018 2.4892323 -2.0736005 -3.467598 -0.23659891 -2.4031909 -4.824538 4.2031627 7.5375023 4.6683993 3.363806 1.1316336 -2.2792091 4.4637175 5.8190765 1.9162654 0.31226262 -2.7244358 1.8727546 -1.1277748 2.900927 0.22304977 2.6809776 2.6672428 -3.0390694 -2.6505847 -7.7158184 -3.2689464 2.1200955 -4.187072 -6.5770063 -2.6087902 -2.2067902 1.1128746 -3.103084 -0.22889577 4.4106984 1.4161599 2.1748145 -3.0755372 -2.109873 6.740163 -1.0544024 -3.3887453 -2.5138648 1.8606849 -4.2990274 -3.8551955 -2.0060046 5.2174635 -0.44137564 2.1619806 -1.532931 -1.0135065 -1.0054876 5.230299 3.1583629 0.22948842 1.1630701 1.1715423 4.7992487 0.027972221 -8.85466 -3.2050726 0.24029781 -2.5436158 -2.134623 -0.9282605 0.90156543 -0.7123165 -3.097102 0.9865447 1.1198249 2.470253 -0.7004477 2.0543108 2.0796654 2.8199446 -0.54563576 9.604372 5.3829446 2.7218308 -4.9423866 0.5709998 2.5770547 0.7295665 -5.577346 -3.8647852 0.70132893 4.9917655 -6.1012573 -2.2173402 -4.367692 4.913011 0.92138183 2.0299284 -1.3365383 9.975741 -3.2846038 1.9340483 -5.5436907 -2.7772298 -0.36573416 2.6363204 3.5286298	Uridine 2'-phosphate(2-) is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of uridine 2'-phosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a uridine 2'-phosphate.
5574924	3.3271797 5.0654836 -2.4807024 -1.0329864 -3.131333 -2.3457782 -6.419418 -0.12168725 2.1762247 5.3094387 4.5525184 -3.2862346 -0.21825266 10.629874 1.4453125 -1.2147175 8.919296 -1.3749609 -7.5036206 3.2644765 -1.5201746 -7.8671603 -8.341167 0.6027719 -5.7220435 0.45882803 0.52864563 8.977251 1.0102415 -4.1787276 1.9677081 -1.1687971 -1.0587214 4.1615987 7.6302166 -1.2878537 0.71868765 3.2553282 -3.103389 -2.024514 -2.7150755 2.426124 9.713131 -1.9533187 -0.56666243 -6.0010014 0.7538495 -2.2135541 -1.1347339 2.5497344 6.9074683 -3.9414191 3.3177862 1.0555909 1.5020308 4.9861774 -1.6313124 3.2400997 -0.45971024 1.4802804 5.2708187 -3.3845584 -4.646407 8.971021 -1.8510816 -0.5486539 2.6379123 4.516755 2.0703433 -1.4978626 -2.160882 0.32437497 -2.553403 -1.5820088 3.6138997 -1.786198 -2.2391362 8.041519 3.9545243 4.766549 -2.4830735 -0.5361718 2.9949934 5.9518137 0.22340605 -3.7956731 2.9884772 -4.4451036 8.090469 -3.3759027 0.7992849 0.6800971 -2.2998376 1.7891095 -3.9156928 2.0050833 1.1679542 1.8458441 -3.4696603 -1.5974854 1.2992121 -7.3385344 -6.1631155 0.6671704 4.9513493 3.5279214 -1.5410467 -5.6065984 -1.4093279 2.457501 -3.1213398 2.4793973 1.6356413 -1.7976236 5.619861 -4.5855584 -1.2749287 -2.7033718 5.4855876 5.260403 1.0400047 1.6668557 -2.5385382 -2.6005526 6.2309155 -8.068972 7.05679 0.023001403 -1.5603397 5.3493056 0.97383076 1.6179042 -7.3043323 2.505785 9.505551 2.3558004 2.7162318 1.8014966 5.196322 6.7984567 -1.1187934 -1.6924219 -0.019739434 3.2788234 1.9974282 -3.3006556 -3.5065117 3.2487473 -5.310127 -1.9912257 -2.326112 -0.76410556 -6.95567 3.2630694 4.5092525 -3.0342526 3.5506244 3.43342 2.1140606 -4.6756988 -3.3149052 2.2200656 -3.1472087 -2.974363 -5.0309 0.81038284 7.35257 2.746179 -4.8921757 -3.721313 -1.0801055 2.3040397 1.9989744 -0.2981686 -2.7903798 -2.5661273 0.19025707 4.5427794 0.87684345 4.2239456 -2.4120324 3.6588125 -5.4488544 -1.7920067 2.0778773 -1.3878334 -5.11536 1.6270206 3.1686473 0.11232257 4.74422 2.3454664 0.628525 -2.191724 0.73496795 -0.28434703 5.1325307 -1.7803817 2.4131105 3.321642 1.5485183 -2.2947693 1.717884 6.6654034 1.7077162 1.1932747 3.2872462 -3.4302123 3.4529698 3.1637225 1.5200267 0.19828801 -1.8465749 -5.5217366 0.73120886 1.8850478 0.8649195 -1.8762761 0.27323583 0.33401236 2.8584235 -5.2490673 -2.4362047 0.6732012 -2.1971982 -5.17155 -0.4632502 -1.4020836 1.0720996 2.922731 0.43604505 0.7453824 5.7449307 -2.1079738 1.5146849 1.4542185 1.0846994 0.11842787 -1.2188488 -6.339948 -2.6676354 -3.012639 -6.009611 0.17121968 -2.6304815 -3.0233386 0.7708052 1.7263752 -3.5199146 -5.1342487 2.5971792 3.683791 -2.0236146 1.438931 1.3727741 4.911682 4.27062 -3.3601048 0.06093082 -0.71557486 -5.212202 0.40429103 -3.0748363 -1.1121216 -6.0947394 -2.954648 1.3754212 -1.1370573 2.0332036 0.624519 -0.8570853 -1.3579576 -1.9285271 6.165903 3.6126277 -2.7330472 1.2885125 3.8628273 -1.0946875 -3.1855836 -10.317403 -2.5930529 -2.0514255 3.8690715 0.5843677 -4.6624293 -8.996393 -0.1810744 6.0820436 2.5539927 1.0532289 -0.079437 9.640061 3.1525474 -1.8353728 -8.667879 4.0303597 -3.4242334 -0.97229433 6.2805686	Arglabin is an organic heterotetracyclic compound and guaianolide sesquiterpene lactone that is acrylic acid which is substituted at position 2 by a 4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl group in which the double bond in the 7-membered ring has been epoxidised and in which the hydroxy group and the carboxy group have undergone formal condensation to give the corresponding gamma-lactone. It is found in Artemisia glabella. Arglabin-DMA HCl, the hydrochloride salt of the adduct resulting from the conjugate addition of dimethylamine to the ene-lactone moiety, has been successfully used in Khazakhstan for the treatment of breast, colon, ovarian and lung cancers. It has a role as an antineoplastic agent and a metabolite. It is an organic heterotetracyclic compound, a gamma-lactone, an epoxide and a sesquiterpene lactone.
398	0.6807956 1.8943231 -0.5497905 -1.1358634 -2.127166 -1.389188 -0.29394153 0.44283053 -0.22313716 0.59580106 2.5879412 -2.0617652 0.38619047 0.23889641 0.18600105 -0.7916522 -1.5739588 -1.2046443 -2.0799408 1.4425961 -2.8357558 -1.6214318 -1.0166167 -1.1993977 -2.8366208 -0.74051344 -0.64963615 1.5749826 -0.25755847 -1.8967571 -0.6396694 -1.3215759 -0.49908072 1.4435663 2.198164 1.2880046 -0.37582055 0.7810333 0.2915858 0.6975764 -0.7176335 -1.0275697 -0.42633718 -0.43284222 -0.9663073 0.48975617 2.1483142 -0.77358186 -0.9279238 0.2781142 2.7549067 -0.7123467 0.34708908 1.4170262 1.0089722 -0.06536308 1.3099953 -0.6266882 -1.3086574 -0.30072433 0.5487976 -0.8411447 0.75777525 1.4197536 -0.40280673 1.322202 2.1064444 1.4633682 -0.013360925 -0.58028275 -0.48862046 0.4188093 -1.1048824 -0.48429006 -0.79677784 -1.3738399 -1.0043293 1.3508809 2.1524312 0.72205025 -0.7733887 -0.98845017 -0.9380141 1.2756298 0.9314227 -2.1128776 -0.42265695 -0.25464836 2.0855913 0.16159092 -0.9066063 -0.36660272 -0.145313 0.1547312 -1.0273554 1.7379323 1.579896 -0.63271236 -0.9667089 0.26625392 0.22745971 -0.010997221 0.06382296 -0.23322481 -1.067228 -0.62528896 -0.14181055 -0.87991565 0.27303493 0.28528118 -1.8309919 -1.0220668 -0.9830598 0.36557013 -0.59439796 0.19188035 -1.7527249 0.022000343 0.271257 1.3309429 0.61600566 0.15848657 -1.1070688 -1.1510932 0.50189686 -1.1463708 1.9737514 2.0692484 -0.16728947 -0.124861896 0.71274054 -2.5524168 -2.4090853 0.78569317 -0.8519313 0.44140446 0.8718511 -1.5408251 2.5151026 -0.043227524 0.78703654 0.33893076 -1.2706784 0.8393157 2.0277362 -1.5086447 -0.80416197 2.7644618 0.11679064 -0.21387094 -0.17021818 -1.2876544 -1.619647 -0.10072985 0.7509548 -0.3310995 0.16549793 0.72660893 -0.31541747 -0.31293362 -0.66312027 0.27228725 -0.90550137 -0.070030466 -0.48255432 -1.2737803 2.0608857 1.7348819 -1.9648021 -0.6248513 0.6965958 1.7479554 0.16683893 -0.56708205 0.9733717 -0.7921801 2.4770668 1.8249114 -1.1911672 -0.95064795 0.1904379 0.29857484 -1.0873283 0.17941447 -0.4129293 1.2274598 -1.8915228 2.144157 0.3059626 1.0349879 1.2531176 2.6868746 -0.2652922 -1.4849272 -1.0357344 -0.852393 1.0288973 0.25845042 0.38291648 0.32654846 -1.2143142 -0.14622109 1.5955459 1.7934856 -0.38605788 -0.5537155 0.7385795 -1.0359049 0.35313702 1.0639677 -0.5165847 0.026454449 -0.5023655 1.0378175 0.41631708 -0.31598514 -0.0066786855 0.6650534 -0.33705932 1.2807475 0.5599831 -0.89131886 -0.57826275 -0.52057046 -1.4110216 -0.2927618 2.075634 -1.4288582 -0.11804724 -0.41034874 0.9658952 2.50014 0.31690326 0.25516593 1.8630884 -0.07011286 -1.326322 0.9951905 0.7683512 0.12077761 0.4779749 -0.77015543 -0.5049212 0.77502805 0.23446971 -0.08373766 1.5989805 0.09763119 -1.9666278 0.061521813 0.1760164 1.2505628 2.6107454 -0.29396328 -1.2329433 -0.8159527 0.882003 -1.1123668 0.18816271 -1.2572373 0.7819876 0.4733791 -0.6122405 1.0661857 -0.3555607 0.02399443 0.2863211 0.43855527 1.6053438 0.40027422 0.14739949 -0.18557858 1.2367512 1.6390122 2.7096465 -1.529077 2.5518477 0.44846162 0.84741807 -1.1258707 -1.907362 0.003188327 -1.6068435 1.4614601 2.4687176 -0.68032295 -1.122141 0.28696066 0.29319036 0.6288695 2.8244984 0.8158261 1.2790626 -2.902227 1.6539295 -0.95635575 -0.8470724 -0.14601062 0.12722899 -0.03983403	2-nitropropane is a secondary nitroalkane that is propane in which a hydrogen at position 2 has been replaced by a nitro group. Mainly used as a solvent (b.p. 120℃). It has a role as a hepatotoxic agent, a carcinogenic agent, a polar aprotic solvent and a xenobiotic.
36159	-6.381566 -3.21817 -3.0312867 -2.228465 -0.08579112 -5.6577935 -2.5421388 6.169959 -1.7059395 0.8996365 -0.46168634 -6.797407 -0.25061256 10.488825 5.853527 1.7713255 4.0560355 -1.0678667 -13.715714 2.4117155 -8.171586 0.17952217 1.1364571 -7.863374 0.518237 -0.12821613 -5.8985157 9.258922 1.2287582 0.7713421 0.18152532 -1.3417983 6.743896 2.1683602 0.40137333 1.4447101 -1.2627317 2.0133958 1.1022996 -3.8654115 -0.7325719 -3.7991743 -6.1302958 -8.377996 1.4725269 -3.5688124 7.822037 -2.9368813 1.3410109 5.3338804 5.4593735 -3.119738 5.218857 8.985731 -0.904605 -0.89389855 -6.046788 -4.0766397 -3.6777074 -1.897984 -4.3701606 3.1073396 -1.2254114 -3.508695 1.2184329 0.99868625 1.19324 -4.9032464 -1.6654731 7.410797 3.0942447 0.6174072 -0.6288137 2.4873624 -3.750609 -2.3190112 -1.0820034 3.2204351 14.186103 2.2727542 1.9851172 -3.7972448 -1.893381 -1.5808303 0.2750426 -4.3975663 1.2885345 -0.6911013 8.236589 -1.613299 1.4337885 -7.0168347 -0.9755447 -4.475329 0.97411007 3.8805318 -0.29397368 -2.8174148 -0.26180655 1.9824913 1.1065443 -2.5910566 -7.1356144 -4.5176597 2.3715222 2.094092 1.7365236 -2.0335224 2.8715627 2.6918268 -5.208074 -2.435505 -3.3629415 -0.41780245 7.2072372 -1.8082027 2.0134325 -0.52297395 7.487841 4.8698244 3.5441415 -3.1765406 -8.021785 -2.3123739 6.3821754 -7.542227 4.6651793 4.512067 -3.736979 5.080142 3.079339 -5.4067993 -10.937615 0.77694136 8.842928 7.4140124 1.3102611 -7.2391267 4.414139 5.670032 -6.2529955 -1.4262648 -0.48085845 5.082618 8.796131 -3.7997062 -1.4639459 4.640999 -8.011504 0.86135274 4.793738 -5.5143642 -16.162365 -0.36076933 0.10153758 0.68002784 6.6709914 -1.6228964 -3.8960745 -0.9990707 2.124304 -2.7452095 -5.284295 -1.2933882 4.404392 -3.2675877 4.066641 2.6425421 0.027797878 -2.9049568 1.8080761 1.0652164 9.539616 -8.743139 8.459689 -5.1213484 1.7088867 -1.2961184 -4.919784 3.2990527 4.989067 0.46207196 -0.7532803 -4.4159656 6.254791 -2.3903706 -6.1245403 3.0053267 -0.52096915 0.87008077 6.0612736 -4.3519936 0.29729003 0.9162487 -9.714558 -0.5203676 1.5832235 -4.1274905 -1.1919098 -1.3008869 3.0380278 -8.665665 8.850277 0.53675586 1.4600208 -1.7429657 -5.5828876 -3.0479758 1.7050147 3.0875628 -9.83612 9.847192 0.5169014 3.7596076 8.349305 -0.8342291 -0.961309 3.0587485 0.47122133 -1.2238227 6.8282933 -10.59517 -4.524721 1.277579 -5.14943 -1.3000383 7.0012217 -7.1674423 5.323321 -7.352589 4.983702 6.376602 3.9351952 1.6831173 -1.8847102 -2.027334 -1.6127975 1.8460251 1.5650134 2.4573524 4.3688583 -10.047674 -1.5918083 3.2343807 1.7865478 -0.5226836 4.6481514 0.8879553 -4.35143 4.4607873 1.0929475 6.1586 10.412011 1.8364319 -5.473032 1.2521836 2.0220442 -11.854331 5.646859 -4.619016 -1.7989748 -0.21048008 -1.8082623 -0.121799156 -10.926467 0.01296097 -3.5208068 2.2562125 1.60258 3.4001038 5.5501847 -6.664068 1.7397943 15.658938 14.43838 -5.9116554 3.7039418 5.5961075 -3.0956447 -3.672934 -9.836194 -11.335259 -13.353977 0.7774062 3.718324 -6.817148 2.6704366 -5.358928 4.245176 -1.3007783 0.30087388 1.7089677 9.684706 -8.619633 4.572197 -4.0177746 2.9321835 2.7260215 4.9960995 0.9957756	2,4-dibromophenyl 2,4,5-tribromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 5, 2', and 4' positions have been replaced by bromines.
138911111	6.411683 9.501753 -1.0422337 -2.9683943 -4.440347 -4.156843 -9.367071 -3.2935812 -2.4731727 1.6830093 8.14665 -4.5723557 2.5166407 8.403784 1.6604018 1.9162523 8.083354 2.8970165 -4.3002048 5.130212 -1.7167745 -0.3856296 -4.35923 -3.7823503 -3.7572722 -2.9875317 -1.4161721 9.619446 -3.894184 -3.6898563 1.058868 -2.150037 -1.066104 5.5115952 4.478604 0.8588016 0.04294067 4.80398 -1.1017846 -0.7772361 -3.8370993 1.9116596 7.307656 -5.7506824 0.83040905 -4.7889814 2.9560957 -2.2113667 -2.6996586 0.6567553 8.8162155 -4.014615 1.6371757 2.7237043 -2.1979933 3.180597 -0.36994368 1.6183469 -3.6937456 0.50038606 2.5882814 -3.7414834 -4.724804 11.158706 -0.6518268 -0.7003488 -0.98935366 1.9552072 0.5088403 0.44406432 -3.2565958 3.3092213 -3.8094997 -1.9823585 2.8843212 -2.8285587 -3.924884 11.869889 7.4501586 10.983568 0.97364336 -3.381299 -0.6821147 8.40364 -0.004054472 -7.370342 0.96711135 -4.5824757 12.604893 -2.615515 1.3445632 -2.9356165 -3.6885684 3.4874752 -2.0257244 7.8900495 -2.3918226 1.1431724 -5.9416156 -0.6377593 -0.87517935 -8.568457 -7.2908864 -2.4163039 3.8766582 3.284752 -1.5047377 -10.546823 -2.7731736 6.1661887 -2.0800471 -3.419299 -1.6514812 0.9246043 9.620708 -2.4621878 -0.31279647 -1.1890274 3.0710723 4.670287 1.0061717 0.6483857 -6.9634666 -1.2600403 10.741484 -10.562504 8.902073 2.0654476 4.238619 5.6145124 2.462254 -0.8787143 -10.685753 2.6492877 7.5492253 3.6657078 0.30187738 0.15060928 4.1641803 7.130555 -4.7286415 -0.12438735 0.02592516 0.84359795 3.706381 -4.7492275 -5.1189327 4.473593 -1.6009176 3.3399944 -0.2917704 0.51404643 -11.055925 1.8350897 2.1555068 -1.0905316 2.3176255 2.5868866 3.916649 -4.69289 -1.575607 0.4426773 -6.9377437 -2.5698087 -2.084607 -1.7803073 10.315243 4.334478 -5.0327473 -3.1606982 -2.2190256 3.833675 3.0569692 -0.9819952 -0.29447347 -1.4273283 1.410567 5.6399674 -5.487145 1.8507216 0.2738353 0.9368537 -7.280141 -1.8193206 5.239571 -2.8643517 -7.924916 6.1696134 -0.46327955 2.9565759 8.737099 3.8855534 2.701842 -6.011733 -3.1081712 -1.4173181 9.217893 -2.1522684 1.7138577 1.8873948 3.204218 -2.9261017 3.8568513 5.8494973 4.466712 4.57818 4.4900064 -0.34113634 3.7736328 7.5241036 -0.36757973 2.2461812 -0.22117013 -2.6582465 5.8241196 -0.35706297 -1.4892323 -2.4939852 1.1567137 1.960355 8.2493105 -9.009442 -2.788133 -4.1705813 -6.4956875 -5.8975925 3.4601912 -2.2194254 2.9950035 0.8975714 3.2096384 6.2581606 3.9787583 -2.8105638 2.8020983 2.6539264 -0.71542567 2.0480561 -1.7195772 -4.0176153 0.20230651 -4.1439815 -4.9098244 1.6872253 -6.7758822 -4.9883976 1.7289343 4.6489058 -4.6955175 0.36236143 4.8539443 4.6445613 2.974876 -2.7319756 -0.8132585 3.6724055 2.5500755 -5.452876 3.0224094 -4.171943 -4.2688837 -0.12939616 -7.17235 0.37877017 -7.014373 -2.9534793 -1.181217 -1.3578241 5.6822066 2.1782806 3.2008405 -3.6868875 -1.8695703 11.987354 8.920806 -5.5117583 0.62227726 3.880688 -4.8449783 -5.236553 -12.134125 -7.613652 -9.162818 5.362877 4.5239406 -4.3052807 -0.6732588 -1.0223374 5.673594 -1.7144709 3.646384 2.081924 12.64649 -1.3650173 0.41147792 -7.746449 0.96538013 -5.177216 0.33498836 6.803913	(+)-minovincinine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-minovincinine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative. It is a conjugate acid of a (+)-minovincinine. It is an enantiomer of a (-)-minovincinine(1+).
91497	-0.1312383 0.90240085 -3.0833802 -0.7569487 -2.9061232 -1.9095852 -3.637899 1.5013721 2.5180519 3.5297425 6.4850817 -6.1997333 -3.1022863 9.649759 4.1450815 -0.057912096 8.085509 -0.10290657 -7.605507 1.294355 -2.1895442 -7.451285 -3.2680495 -0.6347468 -1.8363615 1.9312152 -2.3986354 9.41952 -1.0752505 -5.7817016 2.4752474 -1.6041256 0.27718127 4.9346633 4.2806525 1.0494804 -1.2173707 4.1299796 -4.2180004 -2.8008714 -4.0563474 3.2425563 5.924394 -6.5701523 -0.49133977 -3.5187037 2.923832 -1.8206987 2.2345378 3.9505038 2.4752233 -5.335201 5.0451117 1.4177878 0.5064094 5.3667984 -2.4270828 3.0586352 -2.5545592 -0.25853348 2.6392436 -1.2377853 -2.9413736 7.1804957 -2.1443794 -3.8679638 3.0088878 5.567082 -0.6317573 -1.6869426 -3.2908335 -0.4303607 -5.460136 -0.5396714 2.51831 -2.8055437 -2.6683204 6.346123 5.636549 5.2470236 -0.35305828 -0.07270053 -0.74806607 4.9881344 0.6764337 -3.000147 0.58055973 -4.750128 6.897534 -3.3687966 -0.6142157 -1.5368866 -2.4001417 -1.3430446 -0.5199909 4.1343536 -0.041055843 3.9010892 -3.0723765 -2.1339939 0.6737426 -9.066041 -3.8559983 1.1676992 4.3119783 3.781036 -2.3340726 -6.8275995 -1.3715403 4.972145 -5.136524 2.357252 0.07244693 -3.958833 6.556637 -4.511378 0.821436 -1.0193316 3.196571 6.9694986 2.7901216 2.3592632 -1.2606121 0.344749 7.0017257 -9.066253 7.2842407 1.6629772 -2.6934776 4.9301596 0.6954978 -0.4399977 -6.2469077 0.6955055 7.7877607 4.6638575 0.75479263 1.337041 5.1998763 7.8389616 -4.463375 -1.2907083 -0.54613984 0.93811363 1.4075639 -4.269882 -5.918367 2.672563 -5.8926916 -0.40189794 -0.26676905 -2.9227345 -7.835599 0.9172011 0.45310876 -1.4912983 3.3544722 1.3436079 3.4915721 -5.1459565 -1.7113367 1.505557 -2.969096 -2.5950108 -2.7240384 0.2601909 7.026561 3.5405662 -5.171616 -3.2538676 1.6842899 4.5327015 1.2245765 -0.008243203 -2.2811997 -3.2480516 -1.9624236 4.08499 -2.4099355 1.4912049 -1.4035343 1.1646463 -5.815365 -2.5352776 3.024772 -1.4994972 -6.6921096 4.3460774 0.77021074 1.5841591 6.304599 1.0026225 -0.014505357 -1.1521555 2.208667 -2.1638155 2.7744536 -1.6976662 1.0804595 0.9290999 3.5431263 -1.0710199 2.6867337 5.6421785 0.20180456 2.9297373 1.6696993 -0.9115218 2.2647376 2.3108594 -0.7296858 3.1148193 -1.4802476 -4.238033 2.4493165 0.5830248 2.15904 0.7201875 -2.192229 0.28079396 4.5614305 -6.2814097 -3.6456404 -2.1128027 -1.7242491 -4.100346 1.1446471 -1.3548414 1.7786722 -0.17684165 1.275661 4.765016 1.9247978 -3.6302238 -0.2569637 1.3571332 1.6168925 0.15476874 -2.8156087 -4.812694 -0.98445433 -2.3323975 -5.4492764 2.8034976 -3.3893993 -1.4837334 3.5496566 3.8548768 -2.6513734 -4.0387974 2.9983373 3.6907096 0.30803287 1.0974325 -1.7647429 2.6134634 4.3115983 -2.4037874 1.1733286 -2.8306484 -3.817184 -0.8062856 -5.321233 1.730254 -6.082707 -1.0945014 0.58392984 -0.10213525 3.187326 -0.19595294 2.6971939 -4.2490993 -0.10996442 8.049476 6.222997 -3.769991 0.4665187 5.374849 -2.7216246 -2.5346403 -9.702953 -3.6310468 -1.5361404 4.106504 1.6069685 -3.276828 -4.739959 0.14785272 7.4939566 1.7555225 2.6818025 -0.83783424 9.544387 0.64912933 -1.5556254 -7.0486283 0.8371694 -1.9439248 0.39041087 4.8570395	Galaxolide is an organic heterotricyclic compound that is 1,3,4,6,7,8-hexahydrocyclopenta[g]isochromene substituted by methyl groups at positions 4, 6, 6, 7, 8 and 8 respectively. It is a synthetic musk used as a fragrance in cosmetics. It has a role as a fragrance. It is a member of isochromenes and an organic heterotricyclic compound.
129626731	9.684887 21.327497 7.2369084 -11.903444 7.8258557 -26.87451 -5.456953 19.383543 2.0493333 14.647517 19.339733 -19.098156 -1.2227584 4.819909 3.8529112 -12.793118 2.890835 2.1926801 -35.24833 11.24165 -25.335085 -20.50438 -17.747622 -24.179123 -18.084642 12.560142 4.7883906 20.748367 -11.704861 -17.72391 -0.26083553 -5.315432 1.386791 18.459454 22.12978 11.553744 0.0020922944 26.356976 -2.403664 10.347052 -15.015244 -6.917175 -3.9709082 -8.696266 -22.234701 1.4056996 5.9461746 1.8529859 -4.386987 11.271826 26.067364 1.2466362 16.230974 13.469927 21.113794 -9.910902 4.862057 -3.0205998 -8.3136835 -12.931684 3.8297887 -18.311937 10.125169 20.148966 1.8441608 -0.18014547 7.054786 0.4652649 6.044748 0.58550304 -0.2035624 5.273984 -21.39413 11.018555 -3.4235258 2.4978309 -17.95128 9.674805 6.6853795 6.353615 -12.912692 -11.831945 -0.97734416 11.18339 3.8391936 -3.3701606 15.466761 10.746716 22.910294 -11.238421 -1.79061 3.2135656 8.512691 1.9209981 -6.871502 0.7672746 15.261103 -1.8385077 8.301389 8.87364 12.872405 12.212665 -13.164851 -2.2145894 -7.689551 -0.3039291 1.0329835 0.11736649 9.446199 26.737867 -21.347038 -1.3075213 -15.720411 -2.6679077 16.526749 -1.1085376 -3.545054 2.263534 18.123554 18.360298 26.03182 0.35077834 -30.019215 -1.3058442 13.288624 -30.600615 31.423454 22.261475 -0.53779006 22.600058 19.92204 -4.1843014 -19.28912 20.34587 27.661766 0.2195369 10.878651 1.2119074 33.808365 12.993426 -5.3662143 -5.416782 4.091245 19.472733 33.044083 -30.70234 -7.0615516 31.722536 -25.28331 3.7346048 16.379473 1.5098228 -25.734247 3.120809 -8.293343 6.9332347 21.484226 26.031027 29.641527 -9.64245 -18.168013 4.104914 -23.650162 -15.424499 13.376911 -10.64458 29.92904 16.486708 -20.670755 3.4658816 8.784924 18.049828 9.350097 -6.832091 -0.48540872 -7.835489 31.521114 13.774783 -7.4669228 -15.705104 2.3979478 0.45533943 -10.095244 -1.6927094 15.831529 3.428998 -3.9601555 -2.4676914 7.78733 5.9789085 15.345034 20.701004 -0.45545244 -3.6412408 -8.029682 5.3201656 2.4600964 0.8523356 -0.013097834 -1.2974215 -13.299154 -10.987186 13.144932 18.999998 3.687614 -1.4763583 3.2793093 -1.7934285 13.504726 13.964005 0.45335835 1.3206402 2.9834366 -1.4254512 -1.2016805 10.240133 -9.799871 6.1495104 17.980951 -2.8851755 -4.9470496 -5.0197697 -11.29826 9.921697 -28.001392 -9.81809 -6.9726763 0.043236867 -3.6011188 3.629511 -1.9733753 14.414071 -9.194303 -8.767645 2.8939872 1.7216799 24.459948 -4.305992 -3.9717507 -3.3351269 6.917109 -2.2503414 1.4550107 -8.615098 15.426136 1.4808387 4.830846 -8.001218 -6.047104 3.7951818 16.953188 6.6708984 4.959912 1.9707438 -2.411788 6.1270585 7.8540683 -23.86945 -8.512484 -5.723559 0.079562314 -10.906429 -2.8065002 -6.2448716 10.613557 -3.9482956 5.8151383 -0.71037716 15.147935 -8.336745 -2.659074 3.384116 13.881098 0.6279517 22.945183 11.031911 -3.1057565 -16.09167 5.3084016 0.55373186 -0.21475986 -8.794493 -11.101956 -0.7743947 19.49261 -6.250927 0.25732225 -7.3906155 11.495477 -1.1399037 21.971766 2.3998413 18.376995 -7.10315 5.383485 -21.766516 0.18352191 8.300039 9.129572 10.376766	2-hydroxyheptadecanoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyheptadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxyheptadecanoyl-CoA.
19266	-2.023262 2.8285608 -1.9864367 -2.7137566 -0.049500864 -5.0807247 -1.9519122 2.3664246 -1.5939916 1.3176417 2.2538779 -2.568157 0.9064731 0.5753315 1.7301307 -1.3164508 1.5267763 -0.30396202 -4.2073736 2.750315 -2.4675648 -2.9298863 -0.64469534 -4.4303536 1.1141787 -1.2416213 0.79798007 3.3927467 -1.6182727 -4.269643 -0.36776373 -1.5005449 2.0139456 2.7195268 0.024785567 4.2311788 1.4379388 1.9423753 1.1671425 1.9699465 -1.5367538 3.4991562 0.9311277 -2.4868815 -1.530951 -0.97587335 3.2708542 -0.5799801 -2.030856 3.3343022 4.5652823 0.26396102 1.8748262 2.6554503 1.0214703 -1.4302766 -1.0491465 -1.6140289 -1.5157613 -0.35145047 1.2830888 -0.4998834 0.5541837 0.4998639 -3.096067 3.197427 1.3457186 0.12631527 -0.42766216 1.2939552 1.53576 1.6676356 -3.102951 0.45599794 -2.446025 -0.88976634 -4.07739 0.9927236 2.9606073 3.45742 -1.0050493 -3.1853662 -0.61510926 1.0972826 0.5407214 -2.0388427 -0.34511784 -0.31931785 3.0478733 -0.32783526 -1.3044285 -2.161823 -0.411849 3.4315224 0.82053655 0.5283467 1.9869403 -1.6364722 -4.3472433 -0.7172568 -0.6668576 -1.7852694 -3.3446949 -1.7787101 1.0601522 -0.46936673 -1.746822 -2.8361175 0.1919617 2.5414135 -2.2057838 -2.0013607 -2.9763825 -1.3031112 2.7532215 -2.4499984 3.0844326 2.8425329 0.3858073 3.9914827 0.16190146 -1.1852393 -1.291409 -1.3510113 4.2798066 -2.5394146 4.436059 4.329189 -0.7699775 1.557978 3.1246238 2.4260406 -5.8136997 3.064706 3.064899 1.218409 -2.4654474 -2.3841426 4.5997977 3.7213976 -0.6544125 -1.155905 -0.28054842 1.9916394 5.7585063 -5.7781034 -1.7812119 2.37577 -3.8073184 0.9638789 3.522857 -2.740114 -5.410653 1.7712791 0.7365551 -1.2470974 3.1718707 0.28328785 2.4955184 -3.5850136 -2.7933533 -1.1165195 -2.2622895 -1.789782 2.6778114 -2.8524644 5.885772 2.8767154 -4.2702703 -1.6144361 0.6381702 0.05684355 3.4869132 0.28612542 1.2884192 -1.9503 4.611102 2.9058824 -3.5669606 -1.0125068 4.313075 -1.1695181 -3.5587716 1.2070875 1.6216245 1.0743501 -4.3114386 1.2282963 -0.81245434 0.42180535 4.9393225 -1.0632873 0.7383534 -1.1184068 -2.5971625 -1.1266491 3.0041122 0.8153752 0.45062214 -1.0312774 -1.8155549 -4.7617474 0.1707424 2.8367968 -0.6591268 0.9912226 2.5039155 -0.8784697 3.3825028 2.3989842 -0.81389284 3.7002347 0.86086303 0.082867816 3.6704285 1.225447 -2.979248 0.5101648 1.449485 -1.0058924 1.4575764 -0.8775259 -6.035343 -0.05156246 -3.6509383 1.7771778 2.1505594 0.9357055 -0.24873528 -0.058064967 0.0023700446 5.0057364 -1.2115343 -2.5265138 -0.8202373 0.98157376 -1.1421134 -0.037874524 -0.94678825 -1.2456626 0.93018717 -0.6500256 -1.498208 -0.28300118 -0.9805613 -2.6784635 2.652776 0.2753913 -3.0868068 1.3544238 2.7612295 3.455231 2.0176718 0.052265048 -3.1062605 0.15746784 3.0132766 -1.6000736 0.9657974 -3.2143273 -1.1265562 -2.430829 -2.3377554 1.1482098 -3.7136602 -0.27313948 0.030997932 1.6547383 1.4937121 -0.07155797 0.5514637 -0.12600532 1.6790223 5.245711 4.720674 -2.31078 0.39341158 2.7300172 0.61162305 1.3251516 -5.1069126 -1.8840466 0.04524892 3.1736777 2.0848262 -2.2528563 1.8584975 -0.27494273 2.6488085 -0.72608 3.5546713 -0.95089495 4.155866 -1.9423392 0.02555336 -4.0911217 0.90236497 -0.18790886 2.2587054 3.2248306	4-acetamidobenzoic acid is a amidobenzoic acid that consists of benzoic acid bearing an acetamido substituent at position 4. It derives from a 4-aminobenzoic acid. It is a conjugate acid of a 4-acetamidobenzoate.
86583454	5.475255 9.151949 2.8049283 -9.623089 -1.4325199 -8.279104 -7.084688 4.5345755 -13.259662 9.632405 16.078545 -11.031311 5.7845488 -0.7981546 0.132723 -5.4544153 2.7653165 9.461453 -15.318821 1.3965604 -4.3698673 -3.8914554 0.56995344 -16.810974 -6.6926646 10.253567 2.9187474 15.435788 -7.9021783 -8.101664 0.35941502 -9.272782 -4.6365514 6.282385 17.407984 10.667998 -3.1228278 16.341518 -2.1930187 11.105058 1.3488497 -16.3418 -2.4459448 -2.0383186 -12.974433 3.7498887 -1.8900412 3.3901956 -4.358661 7.487032 13.082143 8.426505 10.863137 9.36461 5.4220004 -10.039092 -0.30716163 0.37012935 1.1454659 -5.396791 -0.88352257 -15.28397 -0.8163403 18.59811 7.0873938 2.2763884 1.7342561 -1.4685559 6.051375 -12.461476 4.81074 -3.7361143 -6.39621 4.523111 -3.055253 4.510597 -2.9726915 11.083326 5.159912 3.0845578 -8.327696 -0.31581348 3.675547 14.390275 3.4866977 -1.8825732 0.2715161 1.8601279 16.435265 -11.0807085 3.8837652 6.324114 11.096263 -4.525739 -2.5359995 -1.3518857 -0.6499938 0.55399024 3.6107678 8.935252 7.5831084 4.3431764 -8.44819 -2.3907127 -12.667423 8.70889 -0.10921755 2.8003247 7.280041 11.890222 -7.4826384 4.234293 -15.193431 -5.418636 0.29052228 1.4839768 -8.726512 9.694371 11.164454 14.666253 21.448069 2.523156 0.18201087 0.387528 11.36113 -26.574984 12.548463 20.380411 -4.919402 13.23699 16.985703 -12.077608 -6.573812 4.30935 11.903467 -5.9440556 6.406263 0.63277155 18.159882 2.7511764 -6.615221 0.94871926 4.120295 7.8514347 14.616777 -23.020458 -5.970771 15.246716 -11.184512 -0.7168241 -0.06085427 -2.170712 -13.685558 3.309366 -4.813834 3.7603724 3.102894 13.26699 20.844574 -2.5426967 -15.441084 8.07835 -3.5622754 -9.556665 14.006323 1.8091929 4.4236298 15.123191 -5.613003 9.920578 1.5394523 12.4312 -1.9265168 3.9391766 -1.0617468 1.8579054 18.693892 5.44545 -13.938049 -13.501651 1.7883359 3.9958203 -7.113716 0.765462 11.318005 4.1942897 -5.3518796 -1.7094874 8.36405 12.588638 3.1799464 18.269543 -1.1369494 -2.4793382 1.9067338 7.4928036 6.355448 8.079682 8.708692 3.2455635 -4.040244 2.0467155 4.341661 0.7237307 5.2518516 -10.1533785 1.3935759 -4.9769454 3.5952406 -2.3562088 -6.367874 1.852204 10.3181095 -14.198337 4.3706098 -5.001572 -2.9296293 -8.803642 10.196497 -7.082461 -6.1860385 13.514655 -8.921596 5.6665845 -26.830519 6.4102893 -11.164944 -2.8232133 -8.812443 10.354201 5.2004175 3.4074163 -3.7515965 -7.419945 4.001611 -0.5824528 16.215893 -3.2814531 -10.274264 -5.4069986 -2.9853308 -3.4294853 3.5779204 -3.7167335 2.0877738 7.4921083 -1.3083502 -0.4418758 -6.833955 17.705658 12.372744 1.4717245 -1.9616948 4.781996 4.5522547 -7.558703 13.291234 -7.743252 -12.463881 -7.618951 5.882987 -7.510133 -4.2109413 -6.5860896 4.9507484 2.643884 7.8357124 -7.8531632 13.814941 -4.3675904 -7.9109616 -4.1847496 -0.34172478 4.5228057 -1.6031152 18.906334 -2.0714843 -0.19801597 11.836111 -8.013458 -10.3416 5.575074 -7.031435 0.8765969 12.798093 10.931097 2.3018806 -5.5902605 10.183681 11.454242 9.4408 3.5059547 8.187615 -1.7677026 5.9855514 -4.8548846 5.598912 0.61906517 3.4818935 3.7080684	(14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoate is a hydroxy fatty acid anion that is the conjugate base of (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a hydroxy polyunsaturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoic acid.
25154887	2.0010905 7.308629 -1.1475735 -4.7939143 -2.2090385 -5.378547 -6.7497573 2.3340893 -4.2284317 3.169139 7.800855 -5.748669 2.2048125 6.350102 2.9996645 -2.5117729 2.2614508 0.4494102 -10.936274 3.8986995 -3.6623063 -3.3736997 -1.9279242 -3.979815 -4.378348 0.1142913 2.5474548 6.829528 -2.44786 -4.7312565 1.3546574 -0.82840914 -0.59729636 3.5383766 6.457584 5.1511784 2.276419 1.2877784 -0.24287388 0.41274765 -0.0105369985 0.21668288 0.14463627 -2.115712 -2.905425 0.7113843 3.1617973 -1.1585829 -0.92470837 1.4003568 5.2850504 1.2332352 1.2724452 2.5308983 -0.9057151 -0.971061 -0.70460457 -0.13887927 -0.65082735 -2.944276 -0.2632751 -2.8160632 0.74643254 3.2230535 -1.3485739 0.94015145 1.4192744 1.274036 0.019389618 -2.2127554 2.402358 2.4406965 -4.2491627 -1.5362643 -2.0138597 0.98285526 -5.5008945 4.492278 3.3780558 5.8135185 -0.7330103 0.23011316 2.3192763 4.0092373 -1.0693604 -1.8799776 -0.8606964 -2.420643 6.0090466 -2.6657007 -0.88969743 -3.494819 1.8881721 -0.44051462 -0.30444214 2.7588363 -1.1026417 1.6173234 -4.125182 0.66399753 0.8141906 -2.9962773 -3.4543145 -2.12145 1.8142611 1.1842568 -1.9539877 0.0681418 1.3606713 0.77595717 -2.2375531 -3.4849582 -5.2689342 -4.1749253 2.6226933 -1.813488 -1.875561 4.6975403 2.4169972 5.247566 4.0302196 -0.39162743 -1.072358 0.92452407 5.597546 -7.492237 6.378858 4.358709 -1.9670337 1.770902 4.1956234 0.37121326 -4.992825 0.60315883 5.515806 -1.7141584 -0.5251285 -2.3321774 5.2228975 4.19197 -0.57452387 0.33633524 0.0026954561 3.4259174 5.7492666 -8.410107 -2.267191 2.6947908 -4.2860384 -1.2034566 1.7878153 -2.791377 -8.823855 3.052034 1.1028976 -2.646809 -0.4426845 3.3841314 3.9457076 -4.4057355 -1.9612083 2.7567277 -0.9302409 -2.611029 4.4842176 -0.402178 5.159134 4.3628826 -0.10772742 -0.07367395 -2.0725248 4.1607847 1.9910771 -0.25880265 -1.6813501 -0.26027134 5.3586044 1.858842 -2.4849982 -2.1517508 2.7766225 -0.17122641 -5.2711844 -1.129374 3.1456118 1.1990238 -4.496577 0.56833947 -0.79362345 1.4424003 4.874293 3.0248165 0.3799083 -3.86815 1.5202727 0.60252476 3.075382 -1.1914568 2.002691 0.037723646 3.7082212 -0.7763775 0.6561717 1.1343482 1.1917537 0.64142716 0.7330986 -4.364053 5.965428 -0.11476449 1.4865911 3.772762 3.2793753 1.7811539 2.0164723 1.0706673 0.8132431 0.52517945 0.72685003 -2.1222606 0.030301794 -2.4664574 -3.358117 -0.43644527 -5.5549254 1.443913 0.6380798 -0.8519088 0.0015227795 0.89213145 1.3950319 5.8054643 1.8284922 -2.2839773 1.5513065 -2.9280915 -1.7099891 -1.435614 -1.9377054 -4.344394 -2.326686 -2.9898899 -0.6742695 -2.0571933 1.650192 2.055781 -1.5452507 -0.24683909 -3.6142967 2.5221288 2.5486057 3.3679726 2.7366405 0.64293146 -0.52218217 -2.0313962 3.8438833 -0.5648818 -2.6095195 -2.8079643 1.2848407 -2.44029 -4.105985 1.3414583 -2.6134422 2.3592815 3.5592158 0.4180009 1.9464253 0.8718488 0.78877914 -2.0097303 -0.68329275 1.830125 4.5777707 1.1855147 2.5873454 3.960775 1.3909553 -1.1023904 -4.5241814 0.97858065 -2.2273107 5.7253733 4.2150826 0.08565694 0.030261755 0.507254 3.961784 2.0018268 2.2797585 1.8170403 3.2149558 -4.0694733 -0.92322993 -3.0813005 -1.8165218 2.2767863 0.5306809 1.1896498	Fuzanin D is a diol that is hepta-4,6-diene-2,3-diol substituted by a 3-methylpyridin-2-yl group at position 7 (the 2R,3S,4E,6E stereoisomer). It is isolated from the culture broth of Kitasatospora sp. IFM10917 and exhibits cytotoxicity against human colon carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a member of pyridines, a diol and a secondary alcohol.
70698387	-6.3411713 13.41486 4.6290703 -2.8550913 -3.1895006 -36.96045 3.2128425 -0.9697082 18.271368 8.385728 3.9524674 -9.526268 -15.8939085 9.639079 8.846563 -2.930124 9.390099 -14.3841095 -42.411728 21.444178 -13.312814 -30.719107 -19.693699 -10.0611315 -13.098471 4.094754 6.3823285 13.602465 0.23267063 -12.891899 4.5261126 -7.266513 2.3587117 18.421066 27.14769 4.139868 -10.214663 19.752506 0.7058727 0.09050522 -18.608994 10.093156 1.0959809 1.0197788 -8.243477 -1.0466492 -0.50601554 11.38045 -6.320963 35.944378 15.004293 -3.5885603 18.7116 6.552803 23.57731 4.1341057 -6.490661 21.596619 -6.638367 -5.491185 11.882993 -13.763775 3.809912 14.598011 -14.788697 -0.08716518 12.438892 6.5320005 0.92611647 -10.986986 2.4965198 6.729077 -21.01471 5.5008526 -1.0692807 -10.932773 -29.923893 20.274408 3.4550407 8.937535 -18.232784 -14.460543 -9.0074 7.843407 11.046193 -8.469161 11.851464 5.9033766 17.306711 -3.352348 -2.1336045 -1.4972304 -2.4478986 9.73671 -3.908708 -0.9590646 17.445026 1.4077682 -2.8171072 -6.5817113 15.798865 -2.8273113 -25.512793 -3.0264354 15.273679 4.656526 -7.5785427 1.5653572 1.7469685 11.77388 -16.784243 7.478937 3.6990364 -3.3477123 25.590124 -15.397421 -6.8176365 12.388176 16.973656 16.04108 13.940191 6.658889 -20.091019 -9.121284 15.395145 -30.873234 29.402973 16.788597 -20.806633 15.0507 1.0345011 9.67744 -26.690578 30.100555 36.80709 4.07538 7.9545646 -6.0854697 32.377045 23.317478 -13.72031 -2.1709719 3.9849312 8.589338 38.15479 -17.525452 -14.215734 28.662209 -18.837084 1.6248616 11.129316 7.254065 -17.280146 6.448163 3.9991236 8.785584 32.659565 17.222403 33.77641 -8.437242 -31.36786 -0.24977864 -17.77922 0.25390717 7.3783207 -5.86462 47.162823 12.640525 -22.67189 -0.0028061792 15.437947 20.559319 16.134409 -3.6540077 -7.469508 2.1707683 29.981031 27.912235 -7.540458 -5.3535132 -17.33844 3.8523111 -19.810883 4.507308 3.909985 -1.8168913 2.3077002 -9.754491 9.183149 0.14411402 14.893767 12.123308 8.3882885 9.281121 3.83372 10.395852 9.624612 3.448146 4.6388354 2.335157 -1.6146307 -2.7759972 12.049435 23.850586 10.534496 -0.24223882 -0.15266001 -0.5468943 1.2270234 13.971169 5.3191013 -4.6332746 -12.476184 -4.4983363 -4.7353544 14.612248 -4.928456 -2.769724 8.879153 -8.056211 -3.4808064 1.3900307 -5.4777794 18.780193 -11.91417 -15.900641 -16.104376 11.380163 4.66828 12.15163 1.3831835 7.8028736 2.659032 1.5145884 -1.0906671 0.50372213 17.113056 -0.03907426 -27.80443 -14.918751 -3.0281858 -0.7111281 -2.0639174 -4.004537 13.997739 1.8297278 3.4510696 -12.183497 -7.503034 -4.1397223 9.163701 7.375297 -9.33877 11.983356 7.036667 11.918356 2.5291107 -23.076906 -8.812372 6.803054 -10.655692 -11.754 4.415506 -1.6392344 3.1355274 -7.1864824 12.23489 10.129128 18.544094 -5.178705 3.1993973 -0.025639482 -0.56835794 4.941294 27.721106 22.668787 -4.971565 -11.965173 11.929514 9.685368 -3.691215 -2.2798908 4.876583 4.598726 19.28906 -16.457865 -8.967339 -4.8868957 22.716871 5.1050544 14.641635 -16.998034 33.87467 -7.143868 3.3174071 -30.34113 -6.7237306 -7.608388 17.186552 9.442606	Alpha-L-Fucp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp6S-(1->4)]-beta-D-GlcpNAc is a branched amino tetrasaccharide comprised of a trisaccharide chain of N-acetyl-alpha-neuraminic acid, 6-O-sulfo-beta-D-glactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the GlcNAC residue of which is also linked (1->3) an alpha-L-fucose residue. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
10106	2.3225265 0.497741 -1.2699249 -1.0098546 -3.916759 0.4942703 -1.5365605 -1.6439482 0.26332057 2.1423497 4.3323717 -3.071209 0.13752851 3.5968392 1.3290733 -0.45788282 3.4347186 -1.2423627 -3.114818 1.8388319 -2.398534 -2.4848742 -3.5670323 0.7381145 -4.56634 0.20770213 -1.0864403 5.9064736 -0.07817623 -4.0249834 1.6993606 0.1260571 -1.7358229 2.6911623 5.8160896 -0.14122151 0.0502088 1.2394587 -0.9059766 -0.094797954 -1.6077638 1.2068055 5.125917 -2.4249976 -1.0414733 -0.9064254 0.72137475 -0.7585398 -1.0977057 1.3543358 2.7057652 -2.634789 0.06481516 0.32981908 -0.25150278 3.5653586 0.3125733 2.578053 -0.7784375 -0.49735045 2.4994853 -3.662405 -0.37018812 7.20748 -2.2255082 -0.94278187 1.1237638 1.3980787 0.4165006 -1.2347766 -3.0056374 0.97340155 -2.9131892 -1.9911225 1.8019742 -0.25307494 0.51489425 5.3607697 1.6476275 3.4271696 -1.0346135 0.3975067 0.3077275 4.866823 0.7393169 -2.8906348 1.1909739 -3.2619724 6.429181 -2.0592985 1.2111688 -1.1279111 -2.8276236 0.4790894 -0.3029526 3.916282 -1.499721 1.2862134 -2.9767742 -0.41090494 0.21306811 -4.753122 -1.3114463 0.65673405 2.093338 1.5833496 -1.8521273 -3.636692 -2.8997464 3.4418936 -1.5114948 1.1216557 0.012065783 -0.89890075 2.175419 -1.1595644 0.22712316 -0.7073357 0.9406139 3.909423 -0.3093865 2.2153995 -1.0222638 0.72600275 2.896397 -4.148951 3.9212172 1.5560887 0.087315224 2.1620395 1.3328803 -0.18176708 -5.752172 1.0128123 2.410592 0.9923029 1.2750907 1.1695826 4.372457 1.9171208 -2.0474415 -0.24864587 0.18147856 1.7285383 -0.70432353 -3.4372902 -3.6474135 1.8555497 -0.34921512 -0.6798829 -3.285747 -0.8597444 -3.4710472 2.4667237 2.2015383 -1.8222811 0.35346898 2.4512312 1.9949278 -2.3535752 -0.39515722 0.0111439815 -2.5040615 -1.130998 -4.2988043 -0.090611055 4.058665 1.5164137 -2.070109 -0.83256215 -0.38817036 2.28375 -1.2675316 0.58534366 -1.5840697 -1.2913916 -1.0270481 2.8225513 -1.6102543 -0.083510995 -2.2959304 1.5039686 -2.9139824 0.93228054 2.5694058 0.81516397 -2.6156878 2.6700187 -0.38155398 1.3227053 2.9829252 2.3260937 0.97978455 -3.767715 3.0460708 -0.6996817 3.9122565 -1.0208424 1.570134 1.7052374 1.8652673 2.6437767 1.4823943 3.6300662 1.2980328 1.7202992 3.0129104 -1.7019188 0.2539114 1.3102789 0.8683406 -1.9983149 -2.4676867 -2.5316727 1.8230786 0.5055118 0.8165182 -0.061005153 0.12932289 3.449877 3.0225878 -3.1098795 -1.7141708 -1.3896459 -1.2533892 -2.7329762 -0.9283123 0.23804827 0.5584971 3.4868124 0.050761342 0.8391502 1.9338117 -1.4608315 2.2077699 1.1860386 0.071024895 0.67599964 -0.94575095 -4.340067 -2.0420318 -0.18815067 -2.4465928 1.284221 -3.3850627 -1.0924394 -0.3747303 2.53353 -3.234309 -2.6361997 1.2158693 0.35570645 1.5880724 0.7586291 0.23621294 2.7747095 0.6585326 -0.6002466 1.2497706 -0.95338726 -3.422092 2.0683157 -3.153937 1.056554 -1.9587728 -1.7548019 0.6217834 -0.9236371 2.1338496 -0.5479559 -0.02501084 -1.2054648 -2.0025055 3.8955595 3.4363956 -1.7985194 0.12085736 2.2639046 -2.1499114 -3.2128975 -4.550541 -1.032205 -1.8278574 2.653843 0.8413021 -2.2046988 -6.124519 0.9355608 3.4431026 1.9135679 2.0515568 -0.012386844 4.7746754 -0.18846448 -1.9057059 -4.9277287 -0.91873944 -0.9677578 -0.1366457 1.9211308	1,4-cineole is an oxabicycloalkane consisting of p-menthane with an epoxy bridge across positions 1 and 4. It has a role as a plant metabolite, a fumigant insecticide and a central nervous system depressant. It is a cineole and an oxabicycloalkane.
16682804	-2.363938 7.586123 -2.6061876 -2.413422 -0.7779117 -7.8444886 -7.921335 2.50526 -7.3862553 4.078892 4.9757767 -2.6572034 2.4484067 4.535387 4.8559628 -4.0101423 1.4932158 0.33488047 -8.51944 4.754352 -4.9824877 0.34251666 0.19459192 -5.684112 -0.6397086 -3.0476449 -2.6531458 6.7298937 -0.35162464 -7.1770945 -4.199629 -2.0929737 2.0910392 1.7359148 -0.3921568 4.1600995 5.037495 1.5570941 1.3147221 -0.061542206 -3.8605905 4.931637 5.3643537 -4.0346856 -5.2917366 -3.632833 8.575372 -3.8919735 -2.6202183 1.3597331 9.667263 -0.22354773 2.6250994 1.8884631 -3.9032948 -1.8360951 -3.8501358 -7.4007697 -6.964808 0.8411874 0.28217715 1.2763895 0.33001038 2.899441 -2.1882246 5.945468 -2.790953 -1.4009625 -1.720161 2.8287685 -1.615126 6.5966587 -3.3350437 1.7078581 -1.5841807 -0.9031043 -4.4748273 6.229788 3.1622686 7.0140657 2.8899505 -3.2124195 2.958929 1.1145658 -4.5360312 -3.3986235 3.7956982 -5.584493 7.714739 -0.7930715 -0.5874592 -9.69413 0.1810041 2.0817456 0.9953826 1.3561927 -0.3461701 -1.2720656 -8.535281 -1.8118823 -4.0589757 -3.0293076 -3.4125543 -3.3719223 3.1788487 1.2171413 0.7515585 -6.4104695 2.1282678 1.3344809 -0.94535255 -6.3363824 -6.1733847 -3.6199334 5.5719647 -3.1633036 5.6546235 2.2416573 -0.16697729 4.7960377 -1.9580134 -1.1099374 -4.6066318 -1.1130931 8.289439 -7.849669 2.657516 6.3800406 3.0219686 -0.019441858 6.8322973 -0.049815297 -8.655792 1.8281091 4.989774 3.5836117 -3.8620255 -7.5300903 -1.121372 4.050497 -1.8427796 2.1885536 -0.42026386 4.8810997 13.050892 -7.413969 -1.3609442 1.0256295 -5.3889017 2.047169 11.768389 -8.772754 -13.271224 3.1331472 -1.700686 0.2690815 1.4284223 -1.3066127 1.0704186 -10.17582 -0.6667024 -1.17027 -4.3077574 -2.2027557 4.025864 -2.6047077 12.998414 4.928775 -4.8393593 -3.3011737 -0.8546535 -2.6940174 6.8082237 1.4225013 5.8679333 -6.259497 5.5661106 -0.69933057 -8.53385 -2.1007001 10.207716 0.61932683 -6.7724085 -1.0564693 3.1201396 2.648582 -10.927165 4.0230184 -3.8666549 -0.33923024 8.495454 -2.2967033 -0.3176117 -4.4096894 -4.991967 -3.3244784 6.7141747 0.84676707 -0.94658464 -0.153119 0.9726214 -11.459432 2.176952 3.9949365 1.6112754 0.57972914 2.452364 -3.130371 7.6514683 4.63008 -0.63720995 9.076341 2.0562623 1.3008238 7.095342 1.4839047 -5.1140866 3.7593756 0.71692234 -2.4500053 4.200547 -9.943943 -5.6796265 -4.281171 -9.1699705 2.275399 6.887407 -1.1732044 1.0790075 -2.092125 3.3697221 11.70126 3.7946267 -1.2302314 -2.4718285 -0.4686738 -5.6924033 0.20044626 1.0441895 -2.3070724 -0.27571446 -5.281157 -3.9158556 1.0404131 -3.5970976 -4.3151755 3.384577 -1.2806513 -7.498364 2.9993038 1.3095139 7.4687104 5.615766 -2.247057 -3.930502 1.0555007 3.429182 -3.6064568 -0.0022990406 -6.6425314 -2.8959272 -1.3326483 -8.22705 2.9838655 -7.1051784 -3.1728365 -4.86857 0.8202027 0.89920807 5.2920704 1.1974796 -2.3035262 2.420883 9.630202 10.535395 -6.3886676 3.7263763 7.073554 -0.21310809 -2.0632572 -7.7045155 -9.036837 -6.208217 8.519769 3.2895782 -2.6207285 6.0089283 -1.1419841 4.116253 -0.018479005 3.0808187 2.7175398 6.2441363 -3.263274 3.271063 -3.9868748 1.9568249 1.10417 0.36176917 4.443064	Fentin acetate is an organotin compound that is the O-acetyl derivative of triphenyltin hydroxide. A fungicide used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans. It has a role as an antifungal agrochemical. It is an organotin compound and an acetate ester. It derives from a fentin hydroxide.
5287424	3.672511 5.48809 0.9220483 -6.0635386 -0.24961556 -6.770884 -2.9086928 4.0729766 -6.2431655 4.9258604 7.1815796 -7.8088627 2.9539905 1.479612 0.784075 -4.60922 2.3159723 4.3083124 -10.437585 2.7077167 -4.3001003 -4.033256 -1.175879 -10.465131 -3.836652 6.0245776 3.1935663 10.754495 -5.913933 -5.8000593 -1.4343238 -3.8044043 -1.5439153 6.0725822 8.746789 6.652927 -2.4132297 8.951324 -0.779916 5.936435 -0.77343917 -6.2633724 -0.07743542 -1.1802773 -8.462367 1.5818039 -1.6950971 1.7045327 -1.6191936 3.387229 5.6157646 4.0512724 4.392785 5.309246 2.31938 -4.59887 -0.57807666 -0.015007272 1.8009415 -4.0840635 -0.18700695 -8.624913 -0.034028202 10.003397 3.3312423 -0.25754067 0.8671536 -0.10703331 4.473922 -5.56301 3.7292898 -0.46317434 -5.5550056 3.6051264 -1.5971662 0.522662 -4.38131 6.3772364 1.6026052 3.1197414 -5.0271115 -1.5963674 0.634265 8.177112 1.7445626 -1.5846289 -0.8162931 1.3471392 9.257069 -4.6763973 2.7341607 4.30462 5.923441 -1.0062577 -0.38663095 0.14749211 -0.02136898 -0.59367657 2.1302664 3.837918 3.9694848 2.2639112 -5.3658366 -2.0766551 -6.0362573 5.724445 -1.5018903 1.0208938 3.5175617 7.7021213 -5.529278 2.081124 -9.022696 -3.190717 -0.5820855 0.110767476 -3.5117562 4.624985 4.829525 8.9708805 10.880403 1.9539913 -1.6506847 0.43464097 4.9648957 -14.477073 7.208285 9.614472 -2.4820366 5.8286285 8.99715 -5.3167176 -3.6733987 2.6465971 6.389583 -4.3832316 2.273529 2.4147735 12.299504 1.4611382 -4.9750113 1.2219985 2.7819185 5.2419415 9.001565 -13.127456 -4.9348893 7.617119 -6.148744 0.18935373 0.4676658 -1.2323273 -7.5398993 2.8964753 -1.9426165 1.8002877 2.4408607 9.133747 12.904311 -0.7837274 -9.947828 4.6890473 -2.2972713 -5.8123736 6.2904525 0.1110664 5.1721344 8.757671 -3.9333358 5.159901 1.7310601 8.795843 -1.6430459 2.382073 -2.8652887 1.3091961 13.127328 4.587797 -8.453568 -8.314067 2.6435795 0.9544957 -6.771159 0.12884021 6.370491 4.656972 -4.6507945 -0.8793114 4.2351956 7.045271 3.8498425 11.19049 0.12813441 -2.8909495 1.0338149 4.3618865 4.964265 4.4411516 5.9415536 0.95729995 -3.0916028 0.9274821 2.5463593 1.8767469 2.6568522 -5.354775 1.0769564 -2.7056808 2.62145 -0.8262831 -2.5105913 1.5185331 4.447555 -8.596902 2.8733034 -2.7008507 -3.4996963 -4.1431165 7.0828977 -3.2259152 -2.6705213 6.8547716 -4.370494 4.7613554 -14.2544365 2.3326902 -6.0794716 1.6783502 -4.5932856 6.1674066 2.7900887 2.00056 -2.301908 -4.341158 1.9946315 -1.02001 8.191282 -2.2976632 -5.940338 -4.4262986 -2.2586963 -2.0031633 1.4541612 -2.899359 1.3536423 3.666882 -0.28116208 -2.0756457 -4.1669927 6.355366 6.7649703 0.7900607 -1.4276512 2.0520852 2.0431302 -3.609149 7.535671 -3.2073452 -7.006906 -3.7673962 3.0102801 -6.2012544 -1.7640723 -2.993977 3.7273488 2.047946 5.5448875 -4.1206203 6.8490944 -3.138842 -4.9679303 -2.5192807 1.8094356 2.7102354 0.4998771 9.841151 -2.0738423 -0.1440011 4.957018 -4.514876 -6.6130285 2.848429 -2.9104671 -0.5450279 7.425834 4.015333 0.65525436 -1.3694513 7.2284803 4.9660873 6.7816367 1.9376825 4.8755636 -1.0390651 1.4908606 -4.195923 2.7530115 1.062577 4.8193865 3.7673106	(13R)-HPODE is the (R)-enantiomer of 13-HPODE It derives from an octadeca-9,11-dienoic acid. It is a conjugate acid of a 13(R)-HPODE(1-). It is an enantiomer of a 13(S)-HPODE.
5460156	-0.69026846 2.4661522 -0.4446218 -0.7988253 -1.0789622 -4.014703 -2.6111298 0.6782657 2.2992675 2.863161 0.7868695 -2.8769064 -0.9686698 5.380032 1.8146551 0.80299723 2.9880161 -1.0240923 -6.172523 2.8940554 -2.186682 -5.030229 -3.3672068 -1.7191409 -1.55425 0.9558599 0.42715976 4.106844 -0.3256255 -2.1042435 0.3374811 -1.4909616 1.0108807 2.870267 3.7073028 0.7451315 -1.2587613 2.0446062 -1.8942498 0.50384694 -2.5733404 0.6500123 2.8571198 -0.28369123 -0.4045126 -1.3627826 1.2063755 0.29012728 -0.57330996 4.3641777 2.3909829 -1.6383563 3.1016672 0.08718138 1.7018188 1.041655 -1.8554565 1.1349182 -1.0746548 -0.7116802 0.4863631 -1.9694921 -1.412946 2.323876 -0.9410612 -1.61566 1.3601748 2.3839362 -0.68339634 -0.5430643 0.35612255 1.721102 -1.5231123 0.07366715 0.6666435 -3.2196395 -2.625551 3.5190005 1.7258564 1.760427 -0.9347714 -2.0663784 0.32369548 0.8510213 0.92706156 -0.8648367 2.5512671 -0.5347244 4.55914 -2.833216 0.1719947 0.028206058 0.30592886 0.20629227 -0.8576532 0.55211556 0.86715245 1.3680922 -1.888368 -1.156903 1.2739649 -1.9619606 -5.155934 -0.27135885 3.7010903 0.742981 -0.88146377 -0.20555721 -0.025763985 1.2405448 -3.084892 -0.44285458 0.6108396 -0.9182942 4.250125 -2.1661298 0.09247204 -0.69070137 2.4485285 3.282874 2.710342 0.32077777 -3.7887375 -1.1018089 2.3340251 -4.497117 3.6455631 2.3457477 -2.6809807 3.1906035 1.9917356 1.349727 -3.8690166 1.6629003 6.555697 2.5530136 2.9614978 0.23215464 4.2331557 4.388401 -2.208797 -0.17980306 0.15881792 2.2241056 4.903303 -2.4822218 -1.7894347 2.9802895 -4.1622863 0.96390563 2.5045264 -0.5880233 -6.022754 0.71181583 -0.47160015 0.39476994 5.674045 2.003445 2.8201492 -1.7431512 -3.607938 1.262793 -2.6465619 -1.3740933 0.7452239 -1.5996466 6.068358 1.3515328 -3.1386247 -1.8866473 0.5940251 2.522103 2.4384303 -1.2764173 -0.7050667 -0.8717301 1.8347437 3.1019506 -0.44379774 1.5993438 -1.1582797 0.12414868 -3.8547502 -1.0967867 1.5192182 -2.4948053 -0.13273978 -0.07924995 0.66753185 0.0418213 1.8673921 2.1545484 1.2423029 1.0208542 -1.2201389 2.056249 1.8876208 -0.7729257 -0.16170049 0.76295155 0.40948066 -3.6491215 2.2363448 4.104299 1.0984334 0.6060035 0.12202144 -0.96982086 1.2422264 2.5421336 1.2775159 1.1587495 -1.23637 -1.8623916 -0.23673467 1.1488941 -1.1519985 0.83583117 0.31293014 -2.1032355 0.6533847 -2.4277213 -0.9589741 2.3418565 -1.0428457 -3.7432632 -0.8945556 -0.14019948 0.5765405 -0.9995871 0.79133576 0.66757417 2.4089391 -0.37355882 -1.1338518 0.16869964 1.5388876 -0.0065359324 -1.1341408 -2.3259816 -2.3599098 -1.9538796 -1.9511304 0.08855498 1.4457477 -0.35564387 0.35274556 0.46078452 -0.030083418 -1.6216455 2.2574513 2.4197493 -1.84013 2.3194094 0.60364324 0.9606523 2.069048 -3.8940196 -0.49981302 0.60410273 -2.0986261 -2.2934704 -1.8449272 -0.5180637 -2.4747748 -1.5190825 2.335925 0.50290376 1.379618 -0.08989709 1.4956872 -0.32535148 -1.5971934 3.2171555 3.3943264 1.1618675 0.79515785 0.21500246 1.1671503 -0.24156813 -3.5668073 -1.9376744 -0.9600692 1.1557091 3.186082 -4.4381223 -2.1258671 -0.086842984 4.0752754 2.5696988 0.10125008 -1.322281 5.538578 -0.023395464 0.062697366 -4.7858634 1.8573644 -1.6363342 2.1627955 2.601613	5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one is a cyclic ketone comprising cyclohexen-2-one having hydroxy groups at the 2- and 6-positions and a hydroxymethyl group at the 5-position. It is a cyclic ketone and a secondary alpha-hydroxy ketone. It derives from a cyclohex-2-enone. It is a conjugate acid of a (4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate.
53239734	-0.64389074 23.815865 4.040428 -40.01104 2.7619517 -47.136055 -8.054975 19.69494 -14.252059 7.2394905 17.090538 -33.156544 -2.654469 -13.832647 -8.070878 -22.08319 3.629475 -5.5532813 -40.003258 24.658667 -36.886417 -31.543226 -21.390228 -38.925823 -17.303509 15.699349 26.981052 22.189192 -16.887283 -32.618946 3.1308446 -17.810505 3.0332575 35.97425 20.672012 20.672747 -3.043875 28.599056 1.7023104 39.62687 -20.14936 -3.9838035 -5.0355873 -3.3452892 -44.424927 -3.7017279 0.8867985 12.629731 -12.747972 37.575657 27.867184 13.018708 8.771958 20.339117 26.62261 -4.89046 21.616137 9.365401 -5.5199504 -13.864944 0.46857357 -18.633173 30.192787 19.5605 -22.592266 16.716303 22.585945 12.011817 2.6471915 3.4193096 3.1954877 27.444187 -34.490993 6.029082 -17.366064 -5.791052 -26.455603 5.317183 8.218165 29.536325 -39.72132 -28.185339 -17.69457 28.534231 26.592445 -20.444616 4.7806344 22.003242 35.971394 -4.3790507 -5.2562447 0.48886883 -6.132339 24.336433 -4.034624 4.663599 7.2137218 -4.9388647 -18.05629 11.172219 15.615106 7.989116 -27.820848 -18.711338 4.697826 -9.525481 -16.411861 -2.7775826 -3.907597 34.550224 -32.634136 -14.826191 -23.472845 7.2682233 18.385283 -19.477633 4.648237 25.415596 12.268283 31.38747 20.94748 -2.5189097 -27.010235 -4.5333447 21.802498 -42.338642 51.44712 47.62758 -9.422616 20.688974 45.51339 5.420745 -32.849655 38.8483 39.588154 -8.259953 -7.947017 -4.76733 61.32996 6.451432 -8.465232 -14.679985 13.892672 31.972858 45.99894 -50.441513 -13.3999605 33.298115 -36.828297 2.0618882 17.864086 -2.1617317 -21.506264 13.416092 -7.7641983 0.24152991 42.226154 23.743034 41.536858 -19.703083 -52.72106 -0.82513905 -24.157919 -29.58877 13.639978 -32.327366 61.117973 19.794882 -29.086325 2.6171317 -9.786391 23.923006 17.280333 4.025264 -1.5207889 -17.51792 52.47588 46.848656 -49.9191 -51.28167 26.726093 -5.115104 -25.677181 19.489521 30.062963 14.635278 -9.584638 2.2457867 15.980423 28.084476 39.316753 29.680805 8.320881 -18.53267 -14.881059 5.78881 17.303112 18.13429 9.257022 -5.481743 -18.781813 -18.141916 13.274341 29.859642 -3.3434525 -10.933879 19.37637 19.161951 18.515375 26.083994 7.890514 2.2649996 2.0340114 -10.430508 12.846675 20.333565 -36.627445 -6.9328747 15.179466 0.08492479 6.229672 12.934269 -24.283459 15.293274 -41.651596 -0.40834707 -12.765826 14.330477 -27.989216 21.323826 -1.1807891 9.149573 -35.632492 -16.444324 13.161762 16.41538 27.85781 1.8892168 -10.429079 3.3581324 14.757371 1.8150624 -7.4546723 -3.4054244 14.549681 -17.679892 0.22850563 -6.784905 -24.442503 11.95248 40.96159 16.373325 -2.8157394 16.500334 -13.366585 4.2770357 35.37415 -22.043425 6.4880385 -9.471382 3.584962 -31.352352 -6.629089 2.8431761 6.617269 0.72437567 15.178883 18.594992 34.1129 -17.904179 -9.847229 3.7081819 15.236137 19.764137 42.623573 -1.7264419 -10.3655815 -2.9590373 -9.759414 -1.3426803 -25.50188 0.75749207 -0.11558067 10.289966 34.519596 -4.765868 -0.32306004 1.9958632 23.0091 -10.385425 47.479763 -11.377267 36.57091 -14.306873 -5.9213624 -43.69846 6.9220123 -0.40367395 23.878233 20.095602	Gly-Ile-Ala-Gly-Phe(4-F)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
10812337	-0.45230916 7.6307073 -2.983504 -1.7477326 -2.7009828 -10.260209 -7.1032043 0.17555451 0.58050627 4.832696 6.8954206 -5.0649743 -1.4455203 10.830118 4.9516964 -2.4134524 8.368966 -0.40852088 -14.172451 5.812506 -1.9739745 -8.4614315 -3.2385643 -4.438866 -3.4676898 -0.33276832 0.3778438 12.900769 -0.4137746 -5.4739513 1.5295993 -2.5315514 2.7552066 5.575785 6.062814 1.8079947 1.3344764 4.1200476 -1.1880742 -3.3388195 -3.2927935 7.655312 4.1041026 -7.372155 -0.8192121 -8.465195 5.599671 -4.152744 1.1323141 6.721163 8.397492 -3.6021829 6.9216495 3.1182342 1.4968451 3.3625276 -6.1746354 -1.8725452 -5.718575 -0.92109907 1.6077329 -2.082398 -3.701954 8.438875 -2.9985754 -0.6612604 3.3299403 3.530578 0.39470035 1.2584356 -1.1944362 3.0947323 -4.7916546 1.6139939 2.267441 -3.3248622 -10.290496 11.918971 7.1679344 8.3539915 -1.2104294 -3.7635665 0.15072644 2.4436057 -0.4708704 -3.9867513 0.69479513 -6.811159 11.675581 -4.0603585 -0.73727816 -5.8880754 -1.1675719 1.739819 -0.3875466 2.3929262 3.270885 2.374187 -3.5685105 -4.0869293 0.3502016 -10.06946 -8.791592 -2.5166512 7.5530047 5.119289 -1.6034353 -8.133173 1.840563 2.5195906 -4.4795294 -1.5652885 -3.576476 -3.6935608 11.193439 -6.5735264 1.9960077 0.94201565 4.1753244 8.102477 3.6977215 0.72187024 -3.4411764 -1.777923 10.738823 -13.7443495 10.403509 5.690305 -4.262852 6.6876445 4.2931123 2.6962368 -11.090303 6.635252 13.945664 5.1498456 -0.35699067 -2.2234502 4.4688854 11.596325 -4.211267 -2.146516 -2.1977148 5.2755914 12.08779 -9.024112 -3.7766037 3.7078884 -9.633084 0.77300155 7.497053 -3.9313536 -16.434004 4.279578 0.19662206 -0.65973645 7.484836 2.1347296 5.525336 -10.966308 -8.096094 2.0056512 -3.749735 -4.7610598 3.5405123 -1.2149731 16.311684 8.582801 -9.628153 -5.377505 1.8445672 5.478135 6.140187 0.87093043 -0.4817522 -4.0337467 4.888346 6.5254445 -4.775301 1.548709 3.5133142 -0.19185232 -11.340312 -3.2920592 3.1146884 -1.0458558 -8.648976 2.5512886 1.1603868 0.38651907 4.9794154 0.16106693 1.6658251 -0.61353755 -2.1665483 -1.8936132 7.8436055 -1.5978318 0.18333569 2.547098 2.347877 -8.546549 3.0371413 8.788644 3.1187763 1.641272 1.467551 -1.8501347 7.0105715 4.7151294 -0.5078035 4.7646904 -1.1128019 -4.828895 3.0769656 3.932213 -0.3934308 2.3169143 1.2416834 -2.4370239 4.2163663 -9.4208355 -6.2929163 1.0117402 -7.1925917 -3.235056 4.14356 -0.4051485 2.6786554 0.18901488 5.9160275 9.151769 4.2881947 -1.5776227 -2.6837568 -0.0068472996 -0.65847415 0.042891268 -3.9088268 -6.607171 -1.7601527 -5.0323243 -7.504496 0.15488528 0.15949059 -3.622587 2.7609897 -0.29146463 -4.826215 -2.367188 1.7762924 7.6323915 0.8390942 0.22886528 -2.0431237 2.7652051 4.0657234 -7.11956 -0.16107681 -3.1266642 -4.7115607 -3.9495058 -4.580868 1.641365 -7.779083 -1.55687 -2.0215085 1.8454782 2.337919 3.5545774 3.4338644 -5.1855936 1.4359893 10.7599 11.407541 -1.7052565 2.8939528 4.4500995 0.9242583 -0.17997809 -14.24855 -6.7493563 -6.0783668 9.329064 5.089829 -6.693921 0.06822494 -1.9163222 10.770333 2.2325294 3.0959632 -1.3342464 14.295481 -1.7415726 0.46667573 -11.86232 2.4868474 -2.9895656 2.2517557 8.666363	(+)-tephrorin A is a monomethoxyflavanone that is (2S)-7-methoxyflavanone substituted at position 8 by a tetrahydrofuran ring which in turn is substituted by geminal methyl groups at position 2, an acetoxy group at position 3 and a hydroxy group at position 5. Isolated from Tephrosia purpurea, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a monomethoxyflavanone, an acetate ester, a member of oxolanes and a secondary alcohol.
4421	0.16988257 4.7026057 -3.6205356 -2.1464128 -0.79723537 -3.7717602 -5.1661406 4.5011387 1.0822375 1.5752833 3.850847 -7.3465447 -0.06370646 8.458597 1.3188301 -2.5175035 3.7010198 0.72217095 -8.067577 3.9003272 -3.5291705 -2.9541717 -1.4537303 -5.1282716 -0.010894939 -1.665486 -0.5665753 5.1735377 -2.2181969 -5.073587 0.5524223 -0.5225272 2.0494306 4.2811427 2.096663 3.7014704 2.1880972 3.2895987 0.26565439 0.23733227 -0.48700178 2.3187103 1.0351802 -3.9540129 -2.7217762 0.24854113 4.130771 -1.3919648 0.7508296 1.8804784 5.027243 -0.5201636 1.7681551 5.2005906 -1.315966 -2.2557526 -1.4428014 -5.4293456 -2.5726292 -1.7064757 0.014910415 -2.423536 0.17511438 2.2690506 -2.9996915 0.84705806 0.15749103 2.228698 -0.74299586 2.991266 1.080838 -0.83742505 -2.9693804 -1.4742575 -2.1181345 -1.1569383 -3.074084 4.531674 6.4617105 5.128308 0.07415975 -3.8105288 1.4988571 3.235332 -1.1680039 -0.68376595 0.18134853 0.7443132 5.3624053 -4.57166 -2.268587 -2.113509 0.7655388 0.5153245 -0.057605512 1.8496647 1.8603644 -0.6384257 -3.0760982 1.0428383 -2.7916682 -3.4008126 -4.5912867 -0.07767762 2.0296323 -0.20824328 1.589602 -1.7097075 -0.48612395 2.5752127 -1.8982226 -0.7515366 -3.8062456 -2.1145225 4.682611 -2.2754622 2.5976222 2.6172242 3.0489385 5.956452 3.4646726 -1.2812886 -5.111671 -1.2300133 4.37247 -3.1119678 7.009008 3.8931153 0.12473641 2.8381503 5.3118615 1.1417747 -7.684421 2.8173816 7.431663 1.8822434 0.60974526 -1.4867984 4.9741926 7.2829986 -1.4764628 -1.3605618 -2.5796254 3.21747 7.163861 -5.193828 -2.9281292 4.350752 -4.2113595 0.95978 4.28609 -2.1642885 -9.594837 1.4801265 -1.3929412 -1.035161 4.4319158 2.4297307 2.7832398 -5.072449 -2.158043 -1.5112257 -5.847453 -2.27524 3.8968422 -5.3591175 7.847993 3.2562702 -3.3067436 -0.7563908 1.7153432 -0.93168575 5.9447575 -0.87576586 1.325107 -0.708809 3.739635 1.5400505 -1.0714817 0.7797997 4.56295 -1.4667416 -2.2530732 -0.9514415 3.508181 -1.1506674 -4.4421954 3.2268286 -0.7744787 -0.14256777 5.579004 -0.50597185 -0.9844247 -0.87048125 -3.3070178 -1.4842399 -0.21093637 -1.8681188 -0.7257731 -0.7264611 0.08214386 -4.880268 -0.5204567 2.7129605 -1.1728035 2.7790775 2.6536732 -3.525455 5.556925 2.6355567 -0.48378137 4.9594088 2.4139724 4.2145624 4.2141013 1.5364664 -1.3591218 2.0123672 -0.8637986 -2.9306426 -0.16676547 -5.6282063 -6.1906214 -0.7055181 -6.5482006 -0.3039996 3.3794541 -2.0267673 1.5426711 -3.4547493 0.97694516 6.5128913 -0.2225495 -2.7247558 -1.083041 0.59588444 0.6884358 0.92032915 1.0307361 -0.5477047 0.45011044 -4.9597445 -3.5372958 0.6136895 0.2676566 -2.3565655 4.446681 1.452233 -3.9595962 0.47997725 3.5408354 3.074027 3.673946 -1.22259 -3.5290709 -0.4736851 2.4441173 -4.21554 1.5176772 -5.4219894 -0.11780943 -2.5125058 -4.5899715 2.8593807 -3.7876458 0.07198645 -0.3494721 -0.33886552 0.18419781 1.920671 3.3399692 -0.43271983 1.6953044 5.539609 6.5014825 -2.3212643 2.5784376 1.1064157 -0.30903748 -1.3477044 -3.538922 -2.6676626 -0.99089456 3.2617886 2.0921402 -2.3855245 1.8160753 -0.6519363 1.3455452 -0.04639385 2.2065532 -0.14944722 5.9488025 -3.9979188 0.79845595 -4.789605 1.092211 1.3578858 0.31230786 3.142999	Nalidixic acid is a monocarboxylic acid comprising 1,8-naphthyridin-4-one substituted by carboxylic acid, ethyl and methyl groups at positions 3, 1, and 7, respectively. An orally administered antibacterial, it is used in the treatment of lower urinary-tract infections due to Gram-negative bacteria, including the majority of E. coli, Enterobacter, Klebsiella, and Proteus species. It has a role as an antibacterial drug, a DNA synthesis inhibitor and an antimicrobial agent. It is a monocarboxylic acid, a 1,8-naphthyridine derivative and a quinolone antibiotic. It is a conjugate acid of a nalidixic acid anion.
52927248	6.562789 15.300469 5.786253 -13.86198 2.2142172 -13.118649 -6.807378 11.206339 -8.615777 9.078152 15.147701 -13.876851 3.9555757 -4.1618586 -1.9216115 -7.623024 2.0554245 12.485186 -22.621906 1.9896673 -10.097089 -6.919924 -0.5899271 -23.699394 -8.570325 12.218592 1.1333486 19.79987 -12.295711 -12.761229 1.8307618 -9.88249 -4.876927 12.000439 19.029507 12.310648 -7.271836 26.72888 -3.8892472 10.842579 -4.3728685 -14.939689 -3.8637972 -8.703494 -20.94226 1.7096574 -2.8889897 7.6214733 -2.7755938 12.740284 16.992836 8.069366 13.040034 11.080525 10.890571 -15.049385 1.9002748 -1.2448041 -2.052192 -9.090251 -2.2637234 -21.794533 3.9853535 27.022945 9.264845 1.6842177 2.2370248 -4.2336545 11.498878 -4.4098434 1.1227027 -0.035178393 -12.523653 11.648751 -4.954059 3.1271837 -6.938161 15.169266 5.403777 5.3659863 -13.120595 -2.7058244 1.4491737 13.991598 3.5223894 -1.0003643 8.81963 8.334286 26.604681 -14.463854 4.322563 9.683524 13.488855 -3.246148 -1.2009839 -1.1842684 6.4298124 -1.4213792 12.090057 12.113177 12.786564 9.045636 -12.004028 -3.311573 -17.804195 8.065777 2.6950257 1.2744706 7.6621346 18.831312 -9.956113 6.4186773 -19.07358 -4.160368 3.5508354 0.972118 -8.804368 8.177811 13.3983 17.355967 24.772383 6.311574 -12.4846325 -0.99380374 11.141753 -32.886616 18.410425 25.545465 -0.4299378 17.496197 22.58567 -12.121346 -10.568526 10.777397 19.092127 -6.0131626 8.303737 6.151281 29.096811 4.1378937 -13.089227 0.68273914 0.024249688 10.104732 24.640543 -32.87482 -8.2084675 24.61511 -19.762629 2.9829733 6.6114926 0.6608224 -18.608139 5.3675385 -9.012967 8.305989 12.990733 24.04117 32.8057 -4.901567 -23.568174 5.268572 -12.795176 -14.314301 16.387999 0.2170535 15.760347 18.221794 -12.61709 15.101877 10.468816 18.672577 -0.9652578 1.7063409 -6.1343203 -1.3725666 30.358776 11.168517 -20.677885 -22.534878 1.184961 2.8913393 -10.715921 2.991021 15.0345 9.081867 -2.6451416 1.0428851 10.784023 15.45481 4.5660076 28.07819 -2.8634768 -2.4293535 0.44831198 4.561356 6.59743 12.230908 7.5761175 3.8227925 -13.72944 -1.3071285 8.850914 8.416301 6.327274 -12.099221 1.050961 -1.2018813 2.1982913 3.9208338 -8.057668 -0.68453485 9.286699 -17.854242 -0.40215993 -1.6907248 -10.462545 -3.8582752 22.210373 -7.46653 -8.187159 13.199059 -10.999711 12.053254 -37.011547 3.8431203 -12.492608 2.4660459 -11.521479 12.868548 4.644696 6.765652 -9.6002 -11.357318 3.2930474 0.45384073 25.496567 -1.7569559 -12.593228 -3.0644524 -1.7643465 -4.133504 6.9686112 -7.1726227 8.909501 6.668686 1.1662883 -4.5187483 -6.6260176 18.1689 13.711933 -0.84434247 -1.6342196 2.2386138 4.8360915 -6.571445 13.745121 -17.3401 -13.4188 -6.764057 4.8177085 -12.2206 -1.1116009 -8.995874 13.094824 -0.70240974 3.4962015 -10.721137 15.804696 -9.026036 -9.098629 -5.369584 2.7833467 1.66257 6.0587974 27.85712 -7.934264 -11.990788 15.020147 -6.8893023 -8.703724 -0.14033866 -8.262325 -3.5661407 18.84054 7.4845057 3.8154476 -6.5494576 14.208938 10.656672 16.21444 2.7958467 14.505995 -3.7780695 9.334109 -13.596188 6.920552 0.75081706 7.7118 11.101588	1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
118987319	6.7661366 10.066073 4.139006 -16.039034 7.54223 -12.221207 -5.344635 12.148346 -11.892246 7.488082 15.194865 -18.442348 3.2222037 -0.52844036 -1.7902648 -10.381929 -5.306795 9.899588 -23.810617 0.81535304 -13.615671 -11.769043 -2.6719055 -25.199186 -10.334806 17.464714 1.280558 20.796589 -13.039014 -13.896752 2.1395042 -11.787978 -3.8917305 12.5106535 17.625109 14.232897 -9.917095 30.363684 -5.6909595 14.121172 -5.33934 -18.896402 -3.9321728 -5.4890375 -23.279495 0.96185994 -1.6891918 4.8037243 -1.1380601 11.082487 17.303322 5.38888 14.386709 9.294789 13.237254 -16.471714 3.4963512 -1.373032 -1.1201935 -10.059681 -2.5930579 -23.861887 6.5393853 26.350649 11.27749 2.97467 1.1187438 -3.6313505 7.3851547 -7.0378785 -1.3688868 -1.3963226 -12.098331 12.274818 -3.5789738 3.8254497 -7.6564136 11.991738 3.2303622 6.4735575 -14.623166 -2.2379289 0.59239286 14.567941 3.4416542 -2.4710681 10.004433 6.6642327 27.750715 -10.197425 2.3369038 12.289673 13.005276 -4.6058006 -1.3537921 2.0271144 5.4269676 1.0487179 10.351775 17.016825 12.378789 11.062519 -9.153503 -1.6353036 -19.466946 8.601738 2.0540154 1.0296193 9.345988 22.140928 -14.379597 7.4544115 -20.615175 -3.5899534 7.0543957 2.7354522 -5.027645 8.892141 12.733623 20.591877 26.847404 7.133238 -17.010702 1.9722048 9.753218 -37.357685 20.254866 27.137102 1.6586691 15.225791 25.065271 -14.955212 -10.487607 9.530159 14.543565 -4.803714 10.607055 4.7405124 30.556974 -1.4588277 -13.590304 3.3514645 1.9668186 11.090348 25.515833 -32.66616 -7.72214 25.132528 -19.231163 1.7894087 7.636511 -1.1081723 -19.643105 6.75499 -11.151326 7.872483 10.14382 23.937052 32.104816 -2.320666 -19.231716 8.437523 -14.243168 -17.279903 18.208721 1.124545 12.225949 20.95335 -10.341408 15.062201 10.679505 23.94415 -2.4499235 2.2294593 -6.380442 -3.2032576 34.16263 12.368054 -24.858353 -30.07516 2.9159796 5.0737214 -11.579626 -1.429182 16.598248 10.1910925 -6.838577 2.3308704 10.386258 19.285627 9.107659 29.593437 -6.3664446 -4.67985 -0.3660057 2.17856 1.5079801 13.943256 9.621552 3.2944636 -14.207495 -3.0351024 7.9106197 7.2557473 6.7375765 -13.260936 1.6547146 -0.93976223 4.0252175 2.4298084 -8.398254 -3.386484 8.340333 -17.59347 -2.8856747 0.94053674 -12.307947 -0.07356393 20.048944 -7.2201405 -7.4411674 11.702922 -10.894119 7.590316 -36.907173 1.3614168 -12.756353 -0.15844789 -11.208137 16.575 1.9854615 5.9679613 -11.553169 -11.051721 5.867034 -0.6862791 23.322874 -0.5349503 -10.863431 0.7458339 -2.360296 -4.729374 9.067922 -8.676665 10.191754 8.297155 2.5074296 -5.7087965 -7.5395794 15.544376 10.518225 2.0005322 1.3699942 5.289899 2.2096922 -6.417812 11.934936 -14.286392 -14.262192 -9.473279 6.3452206 -11.333931 -2.5324166 -10.72286 16.753086 0.3649487 4.0800753 -12.323564 16.99126 -7.5001187 -10.966701 -7.4316287 4.7226095 2.7727025 6.094047 23.2139 -6.706489 -9.096031 15.069207 -9.289229 -8.399974 -2.676344 -8.355239 -1.2823867 19.727642 7.8594093 3.815939 -1.793421 12.985716 10.199051 19.699055 7.3043933 12.886601 -4.867379 8.5921 -16.232811 5.07784 4.634362 9.199524 11.245046	N-pentacosanoyl-14-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 42:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid.
25561	-1.302261 2.035963 -1.0568253 -3.8202446 -0.8039819 -5.398086 -0.19959143 2.2131078 -1.2257951 1.4452631 1.6501688 -4.2595196 -0.17002492 -2.614572 -1.2138758 -3.2894151 0.4254536 -1.6739764 -4.5157995 1.6883854 -2.5620427 -3.6956482 -2.1914303 -3.4204543 -1.1720037 0.85667384 2.5640194 2.207577 -1.7326984 -4.591321 -0.33780542 -2.26604 1.0204121 4.274908 1.8457218 2.4013393 -1.605584 2.5424266 1.7831522 4.738911 -1.4715604 1.0749857 -0.68492395 -1.1627382 -5.5499635 0.18593946 -1.0606772 2.5214992 -1.7540447 4.107634 2.3633585 0.7694854 0.87509704 3.21763 3.3718903 0.05042903 1.3752824 0.4365622 -0.34470543 -1.7004907 0.8817346 -1.9398773 3.0771115 1.9032025 -4.240264 3.1541626 3.4119527 1.4787574 0.66050076 0.9076864 1.8730234 2.9471478 -5.067879 -0.22883852 -2.367469 -1.1820371 -3.2076502 -0.22831897 0.8582246 3.3698604 -4.3767037 -3.2936127 -2.8317735 3.4591873 3.356995 -2.2457564 -0.27932933 2.4063392 2.377447 0.66851133 -1.1526152 1.2261353 -0.4514074 3.4387383 -1.05329 0.34955823 1.3994719 -1.3248261 -2.1306772 0.036397398 1.9931623 0.4311701 -3.1509562 -2.5301843 -0.7432346 -1.2843819 -1.8889443 -0.3391266 -0.2083456 3.1989048 -2.578528 -1.0909492 -3.2977273 0.63250715 1.107874 -1.8162256 2.0089407 2.9950016 1.309244 3.8045802 1.2090435 0.25727215 -1.749377 -0.7784766 1.1587837 -3.2440107 5.714428 5.440692 -0.8695306 1.5267112 4.6033654 1.2155094 -4.3381925 4.4735794 3.395233 -0.77692014 -1.3038539 0.29891515 8.842678 1.0367087 -0.8609781 -1.8103735 0.51246816 3.8610013 5.3120065 -6.1264157 -1.8047127 3.408378 -3.73971 0.24424565 0.49205 -0.054134965 -3.6714945 1.3703971 0.5660492 -0.38633963 4.9613404 2.4876883 5.221525 -1.6811057 -6.583453 0.16915868 -1.4973153 -3.491263 1.0112909 -3.5405111 5.816257 3.0548022 -4.1318808 0.5476272 -0.42732513 3.2792373 1.8722111 1.2205441 -0.09793709 -2.4109294 6.8289204 6.0841227 -4.5027027 -6.1435466 2.6279392 -1.6488018 -3.6473405 2.2364604 2.7498453 1.9078941 -2.529385 0.6583757 2.3316662 2.7794936 5.00148 4.050102 1.6777295 -2.2491019 -1.934104 0.8480947 2.6564937 2.2706873 1.5032616 -0.45151618 -3.9220736 -1.4303056 0.5823283 3.4609706 -1.2837492 -1.6490387 2.9427476 2.0009775 2.173103 2.773605 0.41562814 0.604496 0.1537948 -1.8172984 2.8182557 1.4283811 -3.8514578 -1.1389579 3.2062023 0.82093775 0.21836734 2.59853 -3.9966624 2.4823115 -5.2867703 1.1487318 -1.7779654 1.7359314 -3.9732852 3.0520544 -0.22892438 0.85250497 -4.9787846 -1.872438 1.4083809 2.5758898 3.2181914 -0.75240874 -1.519014 -0.43493715 1.7516829 1.821192 -0.8543599 -0.5951605 0.38324696 -3.0446687 0.46166715 -0.04954256 -2.1105049 1.0798509 4.4402328 0.8833579 -1.4881809 2.7074523 -1.021886 1.116035 3.9019659 -2.112515 0.77990115 -1.5329 0.76492995 -4.286045 -0.41228876 -0.24876302 0.8443228 0.9118718 1.7245857 2.2192092 3.687397 -2.8472679 -2.2150788 0.5377252 2.9019768 3.4874315 2.6832337 0.49686432 -1.1581873 -0.10081454 -0.6916793 -0.4477695 -3.5398583 0.78404915 1.3082076 -0.21181794 3.2249274 -1.3314492 0.4312959 0.28566772 2.3412418 -1.012777 6.2795973 -1.9283868 2.8918626 -1.7399287 -1.0202067 -4.625055 1.0767437 0.038707487 3.4090612 2.532836	N(2)-acetylglutamine is a glutamine derivative with an acetyl group bound at the alpha-amino group. It has a role as a human urinary metabolite. It is a N-acetyl-amino acid and a N(2)-acylglutamine.
194196	-0.5627855 2.6362782 -0.95455605 -2.8967485 2.9710796 -3.4022813 -1.1321054 4.0042925 -2.5138853 1.8304704 1.6582464 -5.2531595 -0.10613926 -1.9421115 -2.0048974 -1.9073756 -1.1940334 -0.18136343 -6.309241 2.0125206 -4.1269383 -3.8901827 -3.1791668 -6.11941 -0.837372 4.1143956 0.9425891 2.1504138 -2.684568 -3.9776468 0.061270744 -1.8190476 1.0518495 3.8329816 1.9936959 2.8970826 -2.5427263 5.4181886 -0.5072781 4.670439 -2.2051342 -2.501791 -1.2371113 -0.27444658 -5.8433228 0.7428865 -1.0148307 1.7834353 -1.7788835 3.82807 1.2867042 1.5616994 0.5929494 2.33505 1.8063445 -1.8939762 2.6162786 0.26688427 0.23499027 -3.2709699 -1.1803484 -2.417103 4.802706 4.358236 -0.8364587 1.0446094 1.7529823 1.5460658 -0.9438526 1.1102798 1.2047225 1.8289335 -3.360374 1.224678 -1.5399488 -0.48502994 -1.0455716 1.8846487 1.3106731 3.1648622 -4.8566704 -2.2620065 -1.3167557 3.7019055 1.7440723 -1.674928 0.22129634 2.3205533 5.4122853 -1.1922549 -0.7862162 1.7199079 0.051863816 1.9575046 -0.8729669 0.13909894 0.0021119267 -1.5093093 0.009712398 3.5067916 2.1571317 2.891207 -2.129331 -1.0066624 -1.5963091 -0.06787473 0.4644231 0.92264825 0.7783585 3.3639536 -3.0081851 -0.5508847 -4.004031 -0.3973916 1.6979096 -1.9527705 1.0043976 1.4234924 1.1953135 5.004712 2.6465888 1.3018041 -5.067937 -0.22983187 0.16044965 -4.0563393 3.9839227 4.054206 -0.45823294 2.2327428 6.0882587 -1.4983464 -1.4407254 2.9359057 3.871782 -1.2341993 -0.957292 0.8280671 7.982419 0.43073615 -1.4076501 0.0371171 1.4553258 3.848455 5.354465 -6.538703 -3.7367954 5.955827 -5.0634055 1.7410926 2.7368205 0.08972369 -1.6714765 2.111256 -2.1140354 1.9601156 6.2715025 3.891072 4.5894446 -1.1567689 -3.9820826 -0.36639383 -3.0948398 -3.681804 3.256324 -2.725669 5.113046 3.083381 -1.9696168 0.86150545 -0.2550441 2.3154712 0.8085546 -0.84459764 -0.0889726 -1.5130522 7.792304 3.6214345 -7.2140694 -7.66452 3.0342917 -1.6302662 -3.35816 -0.26447728 5.2389483 3.9799473 -0.0084402785 -1.3459336 3.0796258 2.7276843 3.9956365 4.9780626 -0.29056343 -1.6828299 -2.5156982 1.9694966 0.20117898 2.81773 2.0591872 -1.6695707 -4.201203 -2.4682817 2.0009103 2.4267635 0.25359967 -2.2480192 1.0189786 0.9350987 1.2703801 1.4929156 -0.48320216 1.0944633 0.93038523 -2.6698885 1.4616108 0.9319707 -3.8911345 -0.9535679 2.847183 -0.3606649 -0.8635938 2.5575953 -2.5739844 3.2948313 -7.5600777 -0.41191566 -3.7764983 0.9484619 -2.6346383 2.8494952 -1.6027379 2.261078 -4.059337 -2.232288 0.94865626 1.665722 4.2166243 0.25923282 0.12472232 -0.078422464 0.52961457 0.31967527 0.9357876 0.54511887 1.9879838 -1.4587197 0.82926214 -1.889363 -1.6821042 2.1989923 4.8384976 0.8382553 -0.5783951 2.0119205 -1.8843609 -0.9918992 3.61772 -5.3951936 -0.3025862 -0.91989726 1.13241 -3.9000537 -0.6441327 -1.293464 3.1570013 0.023283333 4.2348175 0.46179086 4.183504 -2.0024397 -2.6245954 0.81026876 2.6321542 1.3347895 3.570682 1.3974551 -1.5473361 -2.056624 0.55378366 -1.0114332 -2.8470497 -2.6878195 -0.6717229 -0.8955956 5.7671013 -1.3967584 1.0986317 1.2918768 2.7032306 -0.4570256 5.9851274 -1.230125 2.8276465 -0.7727368 0.21754256 -5.0451684 1.7928135 0.65093166 2.3718884 2.7243278	Carboxyspermidine is the L-alpha-amino acid that is spermidine (1,5,10-triazadecane) carboxylated with S-configuration at the 2-position. It is a conjugate base of a carboxyspermidine(2+). It derives from a hydride of a spermidine.
5363697	6.133001 4.3615828 -0.46709543 -5.249216 -5.3809695 -2.634008 -6.4581995 0.76571274 -4.6817865 6.181352 12.313246 -5.671807 5.1829953 7.5871534 3.4778314 -4.717816 7.846232 -0.82706344 -7.999851 2.7247198 -0.36590755 -6.1183867 -3.552835 -4.2013965 -6.158195 0.6269529 5.398647 13.167462 -2.2153718 -7.352782 -0.4305716 1.0360388 -1.7434852 4.0151463 10.006768 3.4809937 3.1610875 0.5538729 0.9894987 0.93808794 0.49763328 1.3353842 5.079701 -4.3789153 -0.5436449 2.761184 0.6815946 -2.6714146 -0.5480735 -0.7265931 6.421495 -1.3301222 -0.5322976 2.2714581 -0.061187 2.824379 -2.1351142 2.5677392 0.38916978 -1.2807064 4.119566 -0.9445112 -2.1657588 6.2884636 -2.7530313 2.1803164 1.9662784 2.9018977 2.7643733 -5.3954463 4.463181 -0.056796566 -8.28239 -2.6123476 -1.1349455 -2.4034512 -5.374546 7.0358143 5.792133 5.0816293 -3.5335395 -1.4644189 -0.5966194 7.7803483 1.5193572 -2.3983126 -4.290846 -5.2412515 7.8765607 -3.3746789 0.38494435 -0.6038843 2.4340322 2.8041966 -1.1965579 3.25137 0.72702956 0.13967013 -4.219448 0.10138428 3.5633714 -8.096822 -4.228325 -0.48132288 -0.48762012 4.0018225 -2.980613 -4.105333 0.89350295 2.6643872 -2.7969358 2.9928317 -6.408143 -6.0964766 2.5424347 -4.1422257 -2.247099 3.4415274 3.114495 8.562296 3.7640364 -0.20177269 5.403703 -0.8246397 5.049428 -9.559987 7.180617 2.82691 -1.6117139 5.944656 1.5170238 -0.629847 -9.5420265 2.7121482 5.551657 0.33466256 0.687465 -0.20518577 10.270063 8.503439 -1.2722443 0.15991819 -0.34665656 3.9796855 2.8510609 -12.301827 -6.368719 4.80061 -2.2836764 -3.0200825 -5.5622206 -1.4165922 -7.5554876 3.3194327 4.588582 -4.7126284 -1.4600356 4.5466294 6.5202446 -5.265045 -4.573495 4.9543586 -1.0174823 -3.9266171 -0.09100116 1.0850897 2.464469 7.4480934 -3.990404 -1.2460995 -0.009753212 7.8105316 -0.7613841 3.9818528 -3.5889776 -0.21931633 2.5398319 4.8971148 -1.446347 0.2577005 1.3983408 -0.24312595 -7.291421 -0.7581358 0.42897668 -0.81206894 -7.748294 2.589256 -2.7270162 0.42636403 4.6748285 5.4012194 4.6486497 -3.8597298 4.523793 2.7296426 7.23855 -4.047319 3.7488017 3.1722765 3.5585907 1.6809946 1.2714787 4.103586 -1.8964821 -0.23497595 3.858921 -4.012911 4.4532766 -0.47415242 -0.4529146 2.6683624 2.7440257 -2.249978 4.917486 -2.0195122 1.7476971 -4.015424 0.46148053 2.3286254 3.1969514 2.9940166 -6.2041807 0.1980857 -3.1195507 1.6201806 0.45412317 0.6536559 0.5247388 3.4670541 0.06736162 3.280534 1.3000264 -4.692218 1.293189 -1.6085784 -1.3292814 -4.080433 -3.0322256 -7.7353296 -3.070531 0.47312373 -2.581309 -1.4627299 -3.3523319 2.4577365 -0.7773531 3.4045684 -3.5031245 1.568048 1.2711399 2.7316918 0.84487 0.23508877 -0.40788013 -0.42804983 4.474965 -0.03934372 -0.077108815 -4.3569016 -2.3255184 -2.2686694 -6.34804 -0.45538968 -5.27344 3.2450967 4.545 1.2709415 3.4645205 -1.0355202 -1.3360751 -2.7395785 0.7280212 6.179905 -2.971686 -0.051545307 -0.59172845 5.361569 0.8180678 -2.442091 -9.790442 5.274748 -1.8436694 0.56617534 0.5009786 -0.15778753 -2.4780934 1.1484694 4.4346967 5.6072006 2.8582644 1.8761281 2.7292447 1.8007123 -3.053565 -5.46852 0.37403908 1.4761368 0.881398 3.1650233	13-apo-beta-carotenone is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 13-position. It is an apo carotenoid and an enone.
10354007	0.67027104 3.633354 0.11570927 -2.107682 -0.07051402 -5.0180793 -3.2157326 0.28528523 -3.8354385 4.4188647 7.6177197 -4.1693196 0.7883732 2.6590722 3.1556964 -3.2081604 1.6777716 2.2750144 -8.751119 2.8881853 -2.6138582 -1.5953478 0.3267875 -4.7643523 -3.0000477 1.3096884 -0.048575286 6.746554 -4.0878572 -2.655767 -0.4934095 -2.5745163 -2.4338734 4.096347 7.1699815 4.5341444 -1.6052694 6.5814385 -1.070495 0.8243055 0.47055525 -3.7667234 -0.03359896 0.32751846 -5.093502 1.0541717 1.5549 -0.037689134 -1.7052035 5.1668687 4.2781434 3.3612778 5.48043 3.6097438 0.63757026 -1.2914952 -3.2061715 1.506512 -0.5152189 -3.641576 1.0195578 -4.636271 -0.78263015 5.6974406 -0.12867236 0.7926363 1.6117357 -0.7547289 3.000586 -3.8831828 2.9115772 -2.1825664 -1.2140926 0.6674591 -0.8760147 0.26413906 -3.704375 6.9075556 3.4793053 2.6962485 -0.64729357 -0.11322798 0.6276286 5.6138506 0.7434066 -0.6650674 -2.4091778 0.23632154 7.2388353 -4.222736 1.2869825 1.2499255 2.5785186 -0.9368944 -1.0710005 -0.55313313 2.4703095 -0.8379205 1.1585348 3.2628095 0.28432113 1.2945998 -4.3228264 1.0632739 -3.3264627 3.198757 -1.0058037 -0.97853905 2.6572733 4.220125 -6.4618835 0.99548995 -4.496092 -3.340382 0.6169645 1.648113 -3.1970184 4.85158 2.1858873 7.023163 8.276969 0.5294057 -0.40263987 -1.6949054 6.198236 -10.267697 7.362191 5.5879245 -2.9383645 6.2344995 5.451745 -5.022875 -2.4741778 3.498236 4.285854 -1.4734436 4.5567 -0.65773857 6.1317725 3.2114918 -3.5443268 0.2643131 0.9295131 1.1451781 7.2277236 -6.929664 -3.481878 6.514116 -4.2641134 -1.0443575 1.1184115 -2.5716176 -2.6985028 0.03338246 -1.389167 1.8866103 1.2017977 3.878175 8.193236 -1.2545979 -5.471576 2.5294805 -3.2941957 -0.8091255 5.2527127 0.35702896 2.7383132 5.027902 -3.515988 2.1175418 3.3447437 5.434963 1.1509415 1.3444514 -0.8390105 1.5286193 8.231273 3.7772481 -3.293519 -3.1532497 -1.2071749 4.7440834 -2.892171 -0.10357377 4.240184 2.5609634 -1.3629436 -0.5933784 2.7713726 3.418132 1.7618693 6.9154716 1.858988 1.1063033 1.495089 1.1006031 4.6776075 2.3508477 2.3113647 1.3545587 -1.5682697 -1.5512723 3.4717574 2.0903776 2.7302318 -1.2634981 -0.5641891 -2.2718375 1.2002612 0.7600491 -3.8695211 0.4834638 2.4692092 -4.83582 2.245897 -0.5824106 1.0360533 -4.094598 1.485713 -2.5233343 -3.4853897 4.3509316 -4.7370605 2.5947196 -7.664921 0.22174758 -4.4594946 0.64103633 -0.99071723 3.2789304 2.3942258 3.1426172 0.2569197 -1.9752067 1.0571104 0.24035841 6.599774 -1.1660545 -6.860979 -3.7451282 -1.1983835 -1.2038656 1.432215 -1.0931557 -0.74937135 3.073668 1.4677539 -1.7539386 -2.8905444 5.1663885 3.4802332 1.9583807 0.43930244 1.255724 1.0978913 -2.7233205 4.4692364 -2.558861 -4.535003 -3.158606 2.5714812 -2.763071 -1.4604515 -2.0848389 1.7980709 -1.3682245 3.1753304 -0.7462626 3.5633662 0.17534807 -2.4118025 -2.828486 -0.372835 2.8492112 1.7574121 6.571592 -0.3286031 -0.5161897 6.131469 -3.0747306 -4.5434213 2.1603122 -2.0883772 3.108809 6.6959496 1.5564419 2.189725 -2.8036978 5.9949307 4.8679276 4.110603 -0.9784526 4.6202607 -1.7828249 2.33939 -1.4712781 0.16224077 0.55252117 2.2751453 1.6073046	(4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate is a sulfuric ester obtained by the formal condensation of (4Z,7Z)-deca-4,7-dien-1-ol with sulfuric acid. It has a role as a kairomone and a Daphnia pulex metabolite. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (4Z,7Z)-deca-4,7-dien-1-yl sulfate.
23518	1.5019097 2.3456986 1.1182513 -4.994121 0.9398935 -3.3502636 -2.2577276 3.157617 -4.078066 2.2517183 4.254535 -6.2130084 1.2894061 -1.8139236 -1.5786674 -3.216542 -0.23516385 3.7083373 -6.4109707 -0.068693966 -3.1286447 -2.0960171 1.2317322 -8.9493065 -1.6566426 4.354047 -0.13512799 5.7846637 -4.1493998 -3.803629 0.9150851 -3.7052069 -0.6188081 4.8520436 4.2328215 4.1744914 -4.4278684 10.228994 -0.7345548 5.599608 -1.5738629 -5.4934907 -0.39229316 -2.029379 -6.5744143 -1.295387 -2.0421236 2.0246809 0.12473212 5.05171 5.0817413 2.1411047 3.968255 4.5473804 2.969934 -4.558983 1.6001084 -2.2389483 -0.032966122 -2.3071914 -1.9884291 -7.7744536 0.19200984 9.407044 4.2856383 -0.04467863 -0.82719177 -0.7147446 3.0119529 -0.8928337 -0.6630963 -1.2292718 -3.4025064 4.4466963 -1.3635399 -0.40124908 -1.3968275 4.7012873 0.73017013 1.540442 -5.0060363 -1.9323359 -0.3148957 5.2957215 2.2350223 -0.23027405 1.6361457 1.5436231 8.558304 -4.2328086 1.7105753 5.5867977 4.3221846 -0.0061606616 1.0410537 -0.43591627 1.706461 -0.14384396 4.742289 4.6388288 3.5288513 2.3455043 -3.6742468 -0.7847897 -6.57962 4.6236196 1.780165 -0.70891035 2.3003762 7.1309724 -3.2203255 3.8935204 -6.1459746 -1.0424967 0.7348529 -0.15539818 -0.24847008 2.6850367 4.0098147 5.702839 8.369933 2.5627062 -4.645918 -0.7213581 2.9329748 -10.704342 5.1041446 6.375072 1.8198984 4.7343693 8.399178 -5.1433167 -3.3385983 4.0149007 4.660857 -1.261857 3.5076952 3.1422112 9.612917 0.4913618 -5.5196614 1.0111803 -1.0714284 2.676435 8.038779 -10.752705 -4.1574078 7.513978 -5.700401 1.8498601 2.1917295 0.19917993 -5.1164646 2.6350791 -4.032651 2.8605015 4.333526 7.4296536 10.929898 -1.0104944 -8.1071825 1.3440214 -4.2513905 -5.410625 5.6172223 0.50854915 4.918674 7.7941456 -4.4366007 5.429673 3.8461053 6.8288403 -1.4712783 1.6155828 -1.5355039 -0.7116885 9.762829 4.2737155 -8.943418 -9.476461 1.6305501 0.9637885 -3.101085 1.353977 5.438481 2.7179902 -2.8050478 1.1781191 3.7751238 6.698958 1.2608865 8.642573 -1.5762203 -0.78538847 -0.60082823 0.34398896 1.6339138 4.96712 3.9382455 1.4556442 -5.2398334 -0.38374895 2.619233 3.2373412 0.85844857 -5.331394 1.0263457 1.3311567 0.08121992 1.5943711 -3.7062087 -0.72773767 3.8847184 -7.157816 0.7207342 -0.8060368 -5.7543254 -1.2048931 6.173887 -2.1610785 -2.0794888 4.183233 -4.044974 3.7989686 -13.052977 1.8792462 -2.7853272 0.6211971 -5.1846538 4.5956964 0.74359953 1.8360534 -4.683566 -4.1009426 0.6366916 1.5346916 7.8634534 0.18956766 -3.1603053 1.0498407 -0.74522054 -1.6862329 2.5690026 -1.5689462 1.290843 1.7995908 2.7091079 -1.755854 -3.1893647 4.800161 3.9012697 -1.3702432 -1.3609614 0.294059 1.5185547 -1.6620252 3.8083568 -5.062656 -4.843561 -3.564342 0.9150311 -4.481016 -0.79207706 -2.9131982 4.3322144 -0.17531437 -0.32871628 -5.034933 5.2834954 -2.0074332 -3.9661174 -3.648465 2.126392 2.5996222 0.17553926 6.9476094 -2.9970286 -2.998785 5.558078 -3.1546226 -5.4450426 -0.7984805 -3.1750145 -1.451971 6.2424603 3.0551393 2.4078705 -1.1204247 4.6363063 3.3161736 6.859693 2.1041782 5.034759 -0.33303517 2.5003147 -5.716792 4.140349 -0.75946283 3.008045 5.016447	Methyl pentadecanoate is a fatty acid ester obtained by condensation of the carboxy group of pentadecanoic acid with the hydroxy group of methanol. It has a role as a plant metabolite and a bacterial metabolite. It derives from a pentadecanoic acid.
132282047	2.791508 3.6493514 -0.5183239 -2.2474027 -4.7876515 -4.866308 -3.818536 -1.759267 2.9137044 6.6626353 4.4548783 -5.652895 -3.4732614 10.625121 2.0752332 2.3268795 8.160205 -3.4987447 -10.232085 6.0771375 -5.4034224 -10.210429 -8.325531 -0.8236455 -6.7537913 2.5550034 -0.099984564 11.36033 0.39295298 -5.254107 2.8225436 -1.4901953 -2.4866376 5.840138 11.222974 -0.42198813 -3.2776926 5.112032 -5.8541923 -0.9688672 -5.8314857 3.0521371 8.313055 -1.6619654 -1.3828882 -2.2576718 1.893686 0.6245947 -1.1396744 6.9300246 5.427313 -6.4177384 4.634207 -0.70554644 2.8855054 5.4029226 -0.50833714 7.412359 -2.6563528 -1.0824504 4.8523216 -5.984939 -1.8034371 12.690038 -3.6381469 -4.4993496 3.1242106 4.4610996 -0.08320696 -4.592385 -5.0205617 3.4496658 -6.8637457 -1.4991775 4.2047353 -3.684966 -2.8718498 9.00431 3.2135901 4.698584 -2.5664625 -1.0569304 -0.5490041 6.220132 2.0633764 -5.17174 4.898294 -3.698378 10.425961 -4.3096485 2.856061 -0.8896691 -2.0600982 0.4265717 -2.3069377 5.7486234 -0.29119205 3.5541737 -4.22432 -3.0017545 2.092096 -7.0061445 -6.996465 0.67355305 6.6367407 3.8761287 -4.9229903 -4.9446955 -3.8064134 6.9422374 -6.519375 0.526642 2.2868533 -1.9727764 8.83267 -5.193795 0.3019935 0.8926233 5.070634 6.6681285 2.3856316 3.4524794 -5.0062585 -0.22249652 6.8332667 -10.838058 8.104905 3.9877102 -4.278508 6.9406977 3.2044005 1.2898881 -10.602017 3.386842 9.555513 3.34906 4.6290436 2.4322774 8.994065 7.170085 -5.8923836 0.5292197 -0.7805677 2.2982469 3.4141676 -5.55145 -5.9781833 5.595611 -5.595097 0.8129905 -2.5621095 -0.89189696 -9.021985 2.315025 3.5075243 -1.4364929 6.4848366 4.5948124 6.637884 -4.3998723 -6.021891 0.5675899 -5.429272 -3.0402257 -7.0732 -0.5287182 10.165737 3.4545228 -6.4011493 -2.7551286 1.3678012 6.362402 1.3396897 -0.07431221 -3.5605583 -2.5140743 2.3265882 8.154478 -2.8561318 0.9582249 -3.4396584 3.8158462 -6.3505974 0.5746206 4.5929356 -1.8456212 -2.3575578 0.7227954 1.7354012 1.4540992 5.9619384 5.592913 2.4352129 -4.2419596 3.446716 1.7468461 4.981261 0.39221072 2.1037383 3.2864573 3.8926485 1.1502118 4.932458 7.52571 4.5204735 3.361314 3.6619964 -1.3470622 1.9560679 5.4327793 2.3534908 -1.4213488 -5.710592 -4.547927 0.90736794 3.2191253 0.98040366 -1.1017071 -0.13509357 -0.25599468 1.9980937 -5.4907436 -2.5005054 1.8374101 -1.6326306 -6.6579814 -3.485602 1.9451392 1.251971 4.0276356 1.4468585 0.5550132 3.0754092 -1.9489534 1.9761194 1.4577124 3.04465 0.28161657 -2.9072294 -7.438597 -4.943786 0.53157914 -1.675523 2.396848 -1.9448769 -1.5205454 -1.7539037 2.808198 -1.8943151 -5.05882 2.8322167 1.0672102 -2.387304 2.6595557 1.7334852 4.862082 3.378376 -4.0710177 -0.041195825 2.5361404 -6.726809 0.14761356 -4.6690035 0.13616009 -3.266561 -2.75922 3.334515 -1.3826694 4.424215 -1.7485069 0.5571205 -1.8752167 -4.3831277 4.8241515 7.569782 -0.44042757 0.24294074 0.23913705 -1.0424812 -4.3990273 -7.719754 -3.347578 -1.2791995 2.5429735 2.058358 -6.8620667 -8.4224415 -0.89774024 8.060593 3.508481 2.5027382 -3.4147608 12.967144 -0.53346103 -3.8751 -11.498415 0.84905154 -2.5114455 2.413778 5.534252	Cyclooctatin is a diterpenoid characterized by a 5-8-5 dodecahydrodicyclopenta[a,d]cyclooctene fused-ring system, with a single double bond and one isopropyl, two hydroxy, one hydroxymethyl and two methyl substituents. It has a role as an EC 3.1.1.5 (lysophospholipase) inhibitor and a bacterial metabolite. It is a diterpenoid, a carbotricyclic compound, a tertiary alcohol, a secondary alcohol and a primary alcohol.
11317825	-2.5923903 6.8520236 -5.9947844 -3.697542 -4.8587966 -6.9472427 -7.792253 4.8676267 -3.149939 4.426892 7.54056 -6.527081 5.673916 17.104977 7.2157416 -4.445898 11.722987 3.0752683 -16.6047 3.2862096 -3.8434532 -4.8235087 0.033925712 -9.714068 -2.3644822 -7.2505755 0.7633673 15.598543 -5.9594502 -5.423195 -4.9069276 -0.15073399 5.0398674 4.371512 4.472787 8.509625 4.5779777 4.1065083 -0.6137174 -0.9342801 3.8849335 0.14076087 1.0922785 -11.80095 -1.6547108 -4.0693016 10.980368 -4.812623 1.0867459 5.1009626 10.406119 -1.1916503 7.0693116 8.693184 -2.8256187 0.29081297 -6.418763 -9.809114 -5.5652366 -2.6387506 -1.3316357 0.99682695 -3.3043573 6.2110343 -4.6316624 3.9428449 -0.67098236 3.240506 -0.49628899 5.5184574 3.0922947 5.5811872 -6.577754 0.09618503 -1.5993638 -2.4254272 -10.4562435 10.875212 13.169815 13.417036 1.2345953 -2.254976 2.860686 5.1725364 -3.2013054 -0.42124844 4.8605022 -6.662149 9.961099 -4.803627 -3.8137746 -5.056979 2.1131728 2.175992 -0.084845744 4.3181806 1.6173381 1.539109 -7.289149 0.6781757 -2.421924 -7.645979 -10.96266 -4.5453625 6.9922256 1.0319517 2.0720546 -5.2518964 2.7556486 2.3151567 -3.3303826 -9.313795 -10.793118 -5.1414013 7.215217 -6.1152964 3.9894414 -0.7031909 5.0904093 13.435108 4.723968 -1.9067316 -5.8610864 -1.0555191 11.309571 -12.906083 8.501659 5.9767475 0.31918222 7.6848717 10.9312935 -4.6639743 -15.902987 1.2404258 15.508034 5.11466 -3.1931977 -5.7087336 7.3861933 16.543964 -10.76152 -3.537839 -2.5708075 10.108952 15.123059 -12.876293 -3.8274982 1.0672363 -14.835848 4.360702 9.450695 -5.5661187 -29.41901 7.38939 0.3656028 -2.923647 5.83006 3.9244885 2.662513 -14.209517 -1.0699637 6.0945096 -5.481893 -8.583295 6.0599575 -4.7010593 11.150307 8.240169 -3.233699 -6.4916496 -3.3654332 2.4637108 6.7466397 -4.4040017 2.3750985 -6.4828396 8.376368 2.3957195 -4.6131487 3.258108 12.225184 -3.945795 -7.12078 -4.605708 7.853833 -6.0458584 -15.408039 8.708767 -2.1910138 -1.8588077 11.036672 2.947449 1.3043779 -4.550559 -6.9462004 1.0613587 10.150371 -5.2053328 -0.9237427 0.5858859 2.9233353 -16.7775 5.480706 3.167754 -2.3225265 3.8247676 1.2676532 -8.254969 10.264091 2.1419075 -0.5045325 17.431864 2.3501763 0.016055942 10.820261 1.3653194 -0.56356823 5.0767665 -0.12351617 -2.3713963 2.6406798 -9.429962 -5.4338064 -2.8218331 -15.237049 0.03488327 8.112568 -6.4547553 5.602094 -7.099547 4.1940074 10.876871 7.345587 -6.0383525 -1.6342694 -1.5244817 -1.1927211 -2.1849098 2.3728297 -6.0189466 1.9244463 -8.422839 -5.940348 -3.7987678 -1.3603783 -3.5358183 5.4012213 0.46867418 -4.894441 5.014182 4.980928 10.395389 4.9903703 -0.5173071 -5.2496805 -1.1844858 7.5963006 -10.937389 3.4493892 -7.840767 -1.6297026 -7.277302 -13.929189 1.4235607 -12.22914 3.2173579 3.2327569 3.6658018 2.6152077 4.2628183 2.468583 -3.7016768 1.4830741 17.806055 11.821002 -5.3904586 6.306647 11.277512 1.3570316 -6.934125 -18.705936 -8.717316 -14.223485 8.815052 6.60403 -9.182747 1.5639329 -0.7886028 14.091624 2.0865023 3.2293816 4.978892 14.694679 -2.7129095 2.1536593 -7.1939197 4.8066325 4.373803 2.4893422 7.8219843	Terrequinone A is a bisindole alkaloid that is quinone bearing a hydroxy substituent at position 2, a 3,3-dimethylallyl group at position 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a 1,1-dimethylallyl group at position 2. It has a role as an antineoplastic agent. It is a bisindole alkaloid and a member of monohydroxy-1,4-benzoquinones.
11625818	-2.4280767 11.554926 -4.479977 -4.7953906 3.5223398 -8.975276 -13.871563 6.8774886 -3.4771235 4.310387 7.704263 -10.8013315 1.1434127 13.570019 4.4542937 -3.83144 2.308438 1.7344459 -16.0234 6.559526 -10.536765 -0.36137784 -3.6058304 -7.5946426 -4.0580707 -2.2066 -0.8783532 8.048027 -1.1421585 -6.072424 0.45474696 0.2036809 3.5096364 5.5811706 3.2490802 5.2797165 6.709234 2.7527738 2.635799 -2.4393632 -2.051729 1.8300977 -1.2910882 -4.7922215 -6.726895 -4.086804 9.89173 -4.5246577 1.0767355 3.5980825 9.053462 1.0958346 4.412936 5.9769273 -3.1668792 -4.1212773 -0.93879306 -8.825201 -9.571251 -4.0873694 -1.3303789 -0.35842878 2.3821912 2.6142516 -3.3726854 1.7918779 -1.8096293 2.5640793 -1.8320273 5.840904 -2.3583863 2.2887435 -5.204795 -1.8807559 -3.9740388 1.147651 -4.693237 8.213727 9.474956 10.025748 2.927259 -3.8410194 4.4279604 4.6283855 -4.57084 -0.5834424 4.9493704 -2.3950377 10.275329 -6.0619206 -5.293183 -10.330329 0.5920356 -1.005614 0.58671236 4.373686 -0.60607946 -0.5957328 -8.040137 0.90700305 -4.435148 -4.538576 -7.3257885 -2.0287867 5.7551575 -0.43075207 3.6955004 -2.426782 -0.9190881 5.220916 -4.0986915 -6.2111692 -6.513707 -6.1974716 10.113056 -6.8981485 5.6126394 5.4378886 5.8663964 9.207679 6.012823 -4.0084705 -12.771421 -1.1226327 12.610385 -5.7346625 13.983815 7.1773195 1.4696016 3.861252 10.458422 1.1345191 -14.238101 6.1030874 14.249936 3.7254891 -2.1881251 -8.905976 5.0484505 10.582497 -1.5775472 -3.195871 0.5733241 10.59818 12.106111 -8.697444 -3.2734556 5.3971586 -12.714349 1.6413987 11.506202 -4.63584 -19.922523 2.888031 -3.2309687 -4.9967237 7.4455 2.6014814 3.013183 -12.035696 0.014481485 -1.008296 -11.0392065 -5.070925 6.0159907 -9.773139 15.376514 3.9613779 -2.3121147 -3.86307 -3.4553883 -5.896664 12.625245 -4.137688 6.907622 -5.657368 3.6548934 -1.7439619 -4.2633247 0.32049796 11.475112 -1.3528224 -1.7104638 -2.7440553 11.436177 -2.4727905 -8.9866905 5.842344 -1.7572868 -0.7997423 16.625591 -2.1157053 -4.1320305 -6.4174585 -6.3903227 -4.008292 -0.35830787 -4.0794716 -1.8824002 -2.275627 7.999069 -11.88061 3.277096 4.146532 -0.7120024 5.8613997 2.000679 -5.4765143 12.963941 5.818638 -1.0162379 12.755553 6.9427433 10.701903 8.835948 7.327008 -1.4318807 6.851043 -5.968904 -3.9815435 3.9428773 -19.929413 -9.3727255 -4.9710045 -12.388278 0.002013281 9.933229 -7.8349075 3.8986561 -6.317632 -1.5167332 12.09008 2.3653357 -5.1752024 -0.5591976 2.0808609 -0.9470618 1.1689204 5.398485 -0.2723534 1.4783704 -10.345255 -6.3040957 0.4497094 1.7129934 -1.9291096 5.8703933 0.5980623 -6.0719604 2.3551655 5.92856 7.7334766 9.328865 -2.0049107 -9.02479 0.44559497 5.0981536 -9.738211 2.074229 -9.233009 -3.2575681 -3.5463538 -9.314874 7.8734965 -9.486757 -0.094090015 -4.153901 2.2640216 2.0247357 6.395399 5.1342 -0.61052907 2.5618417 9.682758 17.916948 -8.537795 7.636587 4.1340537 -0.48233452 -3.5574825 -7.5021925 -7.673567 -5.504971 9.891417 4.9340315 -4.563243 3.717127 -2.9776726 3.4326227 -5.45503 4.4840546 2.3386579 8.638798 -6.615252 1.3509022 -6.90757 1.2398701 5.1924005 -0.5465613 3.8003302	Idelalisib is a member of the class of quinazolines that is 5-fluoro-3-phenylquinazolin-4-one in which the hydrogen at position 2 is replaced by a (1S)-1-(3H-purin-6-ylamino)propyl group. used for for the treatment of refractory indolent non-Hodgkin's lymphoma and relapsed chronic lymphocytic leukemia. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of purines, an organofluorine compound, a member of quinazolines, an aromatic amine and a secondary amino compound.
71581036	-0.41731536 15.460016 -1.9764938 -22.252079 -8.463311 -26.375555 -4.3185654 13.418552 2.3028233 24.534937 18.241234 -16.808285 8.537768 11.8243885 13.632267 -20.169617 16.835089 -5.493063 -51.347248 -2.8455586 -5.140338 -28.33796 -22.782936 -27.893246 -18.466053 -1.268658 10.570835 46.873978 -12.431317 -22.712372 -2.0634668 -2.2489944 9.4798155 14.550992 39.38922 13.170921 -4.4444356 22.910385 3.2847886 -0.45840245 4.277576 -2.6895342 -2.9126408 -19.224237 -26.555204 9.008258 0.3910212 11.168491 -4.4252696 29.665813 27.668633 -12.815323 30.92842 25.696512 29.897558 -10.111208 -11.091927 1.9294297 -8.344405 -21.363293 17.873995 -22.705193 6.8519297 33.996864 -17.414543 10.996626 12.371591 -6.710747 22.397081 -6.0865355 14.086389 15.902484 -42.932755 10.8231 -8.546709 -2.5273128 -34.795586 16.731377 10.685508 -9.4364605 -26.05266 -7.05386 -13.265772 13.524087 9.376612 -2.9837487 13.747641 -2.5357 26.506725 -9.737838 -5.3516645 9.896601 25.27251 8.585346 -4.9326777 -4.284523 25.889585 0.93949497 12.074839 -6.7696033 19.915525 0.18013564 -32.037373 -12.5330925 -6.4629483 13.560619 -4.4058704 -4.6421933 17.476082 20.955334 -19.1565 10.510671 -26.783293 -4.7028728 6.7068167 -18.0848 -15.601849 13.773054 23.772541 37.251873 31.80192 7.428471 7.6018367 8.135501 12.530215 -56.165913 40.23115 32.17061 -15.125739 32.50136 16.749876 0.52848727 -37.814983 32.696877 43.620407 -3.7685432 4.0041866 5.9803905 63.727283 36.332096 -23.789127 -0.56793106 -1.5948555 23.905016 37.12822 -67.833336 -13.039156 28.089527 -48.659138 7.437743 -5.0463414 3.0789142 -49.907345 20.781887 10.4146805 0.23022424 33.57245 42.791107 60.40035 -20.776352 -54.14163 10.377216 -20.076033 -23.569754 13.948139 -6.6289234 30.807978 33.661053 -30.739307 6.64566 19.495451 37.51932 6.0094986 7.762799 -18.865473 -10.478999 46.984062 35.624733 -16.253008 -17.629034 -8.819736 2.659127 -27.698502 -1.1247525 24.490017 5.966982 -9.145367 -5.593142 4.6404552 4.9651947 9.103455 38.88184 15.064151 -5.873882 2.990716 11.7023945 20.983597 2.3267264 5.722084 14.018637 -6.291423 -1.8368201 19.201488 27.249352 2.626835 -6.135444 5.81095 -8.961839 8.508682 10.900579 -13.807131 7.06339 -4.8967385 -25.672417 6.293167 1.781752 3.770564 -1.8850948 28.677706 -8.816225 -4.2102246 24.126842 -20.796318 21.10466 -36.61283 6.5952177 -19.27017 11.459298 1.3742527 13.038375 2.3312333 9.6741905 -11.642958 -15.321198 6.823175 5.4278407 20.624908 -16.38992 -25.215391 -26.739655 -4.8952937 10.957842 1.0798347 -14.729847 3.4100518 10.19312 0.28739244 -7.2371316 -11.426518 20.391668 12.502052 0.9705948 -2.1083996 8.169481 9.379886 0.30850405 13.87021 -30.249031 -13.514299 -4.019114 -9.871584 -33.382908 -9.747249 -2.4844472 5.7992 13.290103 17.2369 14.350958 22.010952 -11.2375555 -11.726116 -4.721963 15.123194 6.4920425 16.028507 32.509235 -5.5510197 -6.9314933 17.971233 7.0049043 -25.346264 21.9496 -15.072867 -4.879303 25.481907 -13.821285 -7.0091553 -8.440065 37.204052 20.827297 28.370825 0.62365186 29.213375 3.4262547 3.156406 -30.47345 0.79652333 10.342833 16.104298 10.675662	Alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).
52921640	8.965441 19.999199 7.008763 -8.093999 6.030553 -23.717667 -5.5854883 15.387905 4.218637 13.856266 19.207611 -13.139849 -0.15210763 7.6473217 6.1088643 -11.293222 6.089162 -0.6647757 -31.08669 12.0255165 -20.743528 -17.82775 -17.634062 -16.515732 -17.373964 7.054555 4.869363 18.0569 -8.804798 -16.054893 -1.4190081 -2.6427948 1.6345452 15.711957 20.479492 8.593668 4.7272243 18.06325 0.39646727 5.276623 -12.67533 -1.035933 -4.0066285 -8.544062 -16.576113 2.2265923 8.296565 -0.858396 -4.1407185 6.5346637 22.76926 -1.0272713 13.456233 10.436207 17.722416 -5.7286086 2.6424632 -1.9194403 -9.171631 -12.115298 5.832251 -11.177211 8.709619 13.434154 -2.6106396 -0.019939356 8.014942 1.2525208 6.0560646 0.22536501 1.3281105 6.966683 -20.227947 6.5073624 -2.5789785 2.6838887 -19.338524 7.8411465 6.83215 6.1421795 -8.587728 -10.452829 -1.3929745 8.457354 2.5338922 -2.618156 11.113236 7.9487834 15.993372 -9.084188 -3.832341 -0.4574647 6.6260977 2.7789972 -8.377127 0.30343688 14.981529 -1.8304877 5.600512 3.477905 9.858336 8.251265 -10.539697 -1.2226701 -3.0342822 -2.3728893 1.2315482 -3.0150588 7.717915 21.303673 -18.550457 -5.271541 -13.023217 -3.6943407 15.305479 0.5526581 -4.220096 1.1810558 14.663966 13.10531 20.404287 -3.8095567 -22.362562 -0.7471543 12.517341 -24.761896 28.717516 16.59423 -2.6259582 21.292822 12.871207 -1.0430484 -17.960611 18.552134 24.43341 1.7178425 8.36432 -0.8933331 26.529783 16.308607 0.031214148 -6.0022464 3.9445405 16.240868 26.271149 -23.287832 -4.5546985 26.370386 -21.771667 2.0972059 13.378388 1.5461788 -22.739145 1.5151201 -4.835317 3.96978 16.291819 20.017622 22.79098 -11.255944 -14.185141 3.6507869 -19.42551 -11.063322 10.481095 -12.233271 26.013523 12.597744 -18.836689 -0.7618582 7.029914 13.514733 10.299127 -6.1857023 1.0890914 -6.559309 23.449177 9.765976 1.2788572 -5.913747 1.7229571 -0.44234464 -7.4976573 -3.1532454 11.625464 0.23670918 -3.529837 -3.0569646 2.9853823 -0.3225656 13.819176 13.435117 2.7715068 -2.8756237 -6.566154 5.127714 4.1469183 -4.184626 -2.46564 -1.1707613 -8.426172 -10.320882 10.899473 17.265871 2.066112 3.8950477 3.0816307 -3.5172923 13.630889 12.68627 1.1783295 3.20779 1.0048865 2.819467 -0.020368189 9.999483 -3.5639896 5.9469204 12.672544 -0.14030373 -2.5667999 -6.6475616 -9.863949 7.6288977 -16.848705 -9.468338 -4.2717237 -0.8262802 1.1161362 -2.0959182 -1.201519 13.382669 -5.041962 -7.297511 1.9422901 1.3511212 18.371948 -6.066881 -2.5917795 -5.4499 7.211662 0.007255189 -0.9975627 -7.3629856 12.357187 -0.2960576 2.9819508 -5.493565 -3.7190049 0.5174024 14.125914 7.6422634 5.996167 0.029551849 -2.1789117 7.342042 6.1696877 -18.805305 -4.891691 -5.050052 -0.17392737 -8.045326 -3.8856606 -3.8357644 6.911617 -3.0547955 6.7887526 4.1264925 10.526207 -6.3076806 0.018225834 5.4340105 14.499141 -0.18894346 21.008583 5.5179334 0.053222552 -11.917486 1.3496089 3.4364185 1.6854411 -5.699128 -9.60173 1.1103953 13.656139 -7.2590046 -0.013471708 -8.635932 7.9108 -3.605066 16.90631 1.1886883 14.495896 -6.7170324 4.418234 -16.160782 -3.6340318 9.599224 5.472111 7.5414476	Trans-hex-2-enoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-hex-2-enoyl-CoA; major species at pH 7.3. It is an acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It derives from a (Z)-hex-3-enoyl-CoA(4-). It is a conjugate base of a trans-hex-2-enoyl-CoA.
71464654	-0.6418463 1.9656839 0.76251924 -4.4401727 -1.5022647 -5.234284 -1.142202 4.396695 -0.9486217 2.1580489 4.7169714 -5.9949784 1.1662943 2.9792402 -0.6054729 -3.8373017 -3.769836 0.40129915 -6.760222 2.4867842 -8.100196 -4.818954 -6.171031 -5.5176888 -2.11418 3.6993904 0.5327895 3.4422688 -1.4481083 -6.580607 -1.0295458 -5.3801484 0.29858735 4.4930067 4.940566 1.3615195 0.5725307 5.7553024 0.9432488 3.3649518 -3.96135 -5.1131306 -0.1250481 -2.1493316 -5.4569397 1.1230555 2.7268229 0.29417974 -2.0743835 3.7011619 6.3318486 -2.1357257 3.3959591 2.9815092 3.3946586 -1.3308576 1.5858124 -2.8046288 -4.607166 -0.8211821 -1.9011269 -1.0393802 2.2707653 4.768181 -2.4082215 3.4193552 0.8111146 -1.2618456 2.0502534 -0.38948464 0.5430359 3.6087875 -4.929076 -2.4036667 -4.79087 1.0070844 -4.3745704 0.60759825 0.90977526 6.4666886 -2.8439808 -3.5369258 1.4423022 3.0546634 0.11664245 -2.0882795 3.7782943 3.2588212 0.851264 1.6490693 -2.8579404 0.847143 -0.41450277 -1.6161685 -3.720099 2.4767494 0.37141544 -0.02378951 -2.4386187 -0.49197978 3.1845708 -0.26681057 -4.00609 -2.9314845 -0.93653494 -0.9524547 2.15208 -2.9236662 -1.5146492 3.0579274 -2.1791184 -3.5144506 -4.1673656 -1.0542643 5.5192018 -0.569782 4.810321 0.16243552 4.5416627 3.9632692 4.779433 -0.53896016 -6.496817 -0.32444683 1.4402184 -5.801602 7.359324 5.88825 1.3691928 0.9312724 7.4192324 -1.8181163 -6.9832144 2.568762 5.7822237 1.962438 2.649465 -1.8517227 9.973075 1.3595576 -1.4021739 -0.45575368 2.9851341 6.446447 6.080988 -4.611369 1.3720508 4.610943 -4.8310347 2.1160371 1.6785449 1.1122808 -10.715076 -1.9591521 -0.066725105 -0.6065108 6.490995 2.8377378 3.1439433 -2.4430695 -3.9043736 3.7275999 -2.6872141 -5.4447494 1.946451 -8.836818 6.1463904 3.2871401 -3.925124 3.7680202 -0.5012428 3.2738323 1.6571295 -1.3118191 1.4288824 -3.7313755 5.316617 1.8349574 -1.6473135 -7.247542 5.035881 0.13358738 -2.6943207 -1.0443428 3.506323 -3.4262812 -5.7539186 3.6944325 2.8378332 2.8208053 9.07988 8.007065 -1.5472385 -1.3655518 -4.832842 0.4708672 -0.45365843 0.2846789 1.2282665 -1.2529241 -2.6946797 -2.2049356 3.5343108 3.540925 -0.5002294 0.16994455 1.9165133 0.66330343 3.9652498 3.8982303 -0.53066754 1.6569183 1.7887063 0.4694801 3.655349 2.0927908 -3.1054091 3.1286535 1.2882205 1.6286907 1.4777564 -3.2675424 -3.603315 0.854431 -8.4361315 -2.1162875 -0.22654271 -3.5401034 -2.3953605 0.9643686 -0.8833195 5.0029135 -2.1618476 -2.6583178 3.540094 -0.6743643 4.00283 -0.9793032 1.427471 2.7333436 4.538472 -2.1389327 -2.7913883 -1.9071994 1.5249319 -3.4461925 0.54014266 2.8548512 -3.627492 0.7926062 5.5640235 3.254304 1.9165523 5.634535 -2.2000198 1.4918556 4.484523 -7.6564717 1.5856732 -2.3041737 1.5469096 -1.7799845 -2.0520523 -0.84255815 -1.0012532 2.6505635 0.9320537 -0.3732871 6.5908923 -0.44050157 -1.7436087 -0.107435405 3.494098 6.4635997 7.9631286 -4.5349627 3.1073596 1.1883879 -4.219925 -4.384081 -3.1099992 -3.8981771 -5.584879 0.826434 6.0872726 -2.7487788 -0.38586304 -0.1802404 3.8530328 -0.9676397 7.6054115 1.6628444 4.572522 -6.1364512 -0.65054977 -4.9453564 -1.1443076 1.9042106 4.989741 1.8071662	2-[3-carboxylato-3-(dimethylammonio)propyl]-L-histidine dizwitterion is an amino acid zwitterion obtained by transfer of protons from the amino to the carboxy groups of 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine. It is a tautomer of a 2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine.
72710721	5.9131427 18.723667 8.7255335 -2.633506 -4.1754737 -33.753433 -1.4682072 -3.6251166 20.766212 13.07798 6.4295206 -14.487825 -17.285318 23.446083 9.11274 -3.8401985 23.248375 -13.851639 -44.299587 23.273518 -11.043676 -29.389858 -26.107111 -6.45106 -23.445549 5.221271 2.3862133 21.07983 2.78187 -11.519579 5.813517 -0.74665666 2.8580847 19.40601 38.600395 -4.2767763 -9.039073 20.690521 1.0670582 -0.96168315 -24.98635 7.749557 10.141768 -0.32063094 -5.880556 -0.7683363 -1.4265074 10.215761 -6.095471 35.24193 17.520363 -10.142231 16.023436 2.0532687 23.754059 10.927978 -7.9375987 23.192019 -7.2901773 -3.0524323 13.343487 -18.752289 -3.8445039 22.313286 -11.47673 -3.6602862 6.361718 9.223842 1.1925255 -16.649666 -3.9923942 8.293462 -18.17962 4.879932 6.5553575 -13.337994 -24.825706 31.370352 0.40757218 9.062227 -16.104616 -14.359509 -9.234999 12.960449 10.035705 -7.960394 17.441929 -0.44565988 22.009285 -9.384132 4.121303 -2.1901345 -7.5179534 6.6862464 -4.658214 -3.5774589 12.025665 7.989994 -5.978528 -7.098609 17.14885 -10.057031 -28.271082 1.4616691 19.245039 13.51752 -5.0501995 -5.674897 -0.5521843 14.371549 -15.961757 15.768442 13.509443 -4.3371706 31.38098 -20.343967 -8.710066 2.822744 22.967289 18.951576 16.594992 9.261992 -24.36476 -8.746085 17.20737 -39.92727 30.844002 13.426113 -20.6744 19.07616 -2.1578505 6.149993 -27.603252 25.885698 43.403477 11.523982 13.652603 -2.5953016 31.163435 27.094769 -18.80626 0.37826723 10.867692 10.445594 35.673794 -14.235232 -20.558445 30.520985 -22.295452 4.4125867 9.136315 7.7777047 -20.30578 8.168102 4.995778 10.530294 31.697863 20.993143 36.40488 -10.372127 -31.66323 3.9289005 -17.641085 -3.9133492 -2.4215627 -3.4514015 55.014122 12.202755 -19.058271 -3.760253 11.247303 22.289799 12.803386 -6.2450294 -7.764402 0.9609976 17.192951 22.786268 -5.838981 2.2833617 -21.784077 7.4916673 -22.204475 0.9313223 7.7335377 -7.5079613 2.104503 -13.694546 7.147214 -1.0519896 18.44845 13.475715 7.3989787 4.395418 2.6193502 14.627317 10.84629 -0.7525553 5.3418913 7.321309 5.401305 1.7624407 13.862907 28.535295 13.7858715 1.0209814 0.7767198 0.45777437 2.3945928 20.03099 4.870201 -5.6558557 -19.43159 -14.381874 -4.9746833 13.548336 -3.0844352 -4.368283 10.750517 -5.9394155 1.7902862 -7.3706856 -3.0533574 13.885936 -5.9822564 -24.945564 -19.468136 4.545412 9.976837 13.670867 -0.3352713 2.7469199 10.218468 1.0826265 -2.641322 5.7007127 21.707533 -0.8123377 -24.744143 -19.480389 -10.460397 -6.1937404 -8.44746 -1.3298305 6.9524364 1.5277661 0.06133149 -5.776454 -7.3605347 -7.008777 7.335282 7.5640054 -13.174206 9.609988 14.296059 23.31622 3.732827 -29.19476 -8.785247 4.378944 -21.37777 -8.27051 0.49247095 -1.6294727 -2.233633 -12.796122 14.106946 5.8527393 19.862347 -4.7492123 0.65609086 1.5971106 -2.863271 11.370093 29.917776 22.929281 -4.516335 -8.802285 7.0855403 3.0464485 -8.968852 -10.723522 -1.557632 -0.7325512 13.994486 -19.419231 -20.414457 -8.763001 27.656488 8.765015 9.965944 -10.3548565 39.910595 3.93958 4.204841 -32.309334 -1.7438141 -11.608419 14.82493 13.7594385	Rebaudioside E is a rebaudioside that is stevioside in which the hydroxy group at position 2 of the glucosyl ester moiety has been converted into the corresponding beta-D-glucoside. It is a tetracyclic diterpenoid, a rebaudioside and a sophoroside. It derives from a stevioside.
3218	0.3787914 4.0171485 -1.6449702 -4.822213 -0.63422614 -4.012347 -3.4243155 4.285572 -1.9695449 2.7396936 4.828954 -8.211867 1.8340311 5.3263574 1.2351909 -3.340932 1.7718565 4.050916 -9.961231 0.233778 -3.320288 -6.0021257 -0.7381454 -7.92052 -0.63298297 2.882373 0.066785306 7.8570914 -4.520355 -4.1723423 -0.7199901 -2.9465895 0.33678374 4.750869 3.8448112 5.927044 -2.900816 7.2468834 -1.2580467 3.7628837 -0.77507 -5.7224584 0.97709405 -4.678641 -5.0755825 -0.9577129 0.521476 -0.12334505 0.031386174 5.018009 6.1163206 2.3705995 3.2976136 5.3461404 0.31459007 -2.6403918 -0.4730044 -3.8248527 0.19604482 -2.2449667 -1.8539623 -6.3349915 -2.0676274 6.3580747 3.3578281 0.4760814 0.3712625 2.901449 -0.006305702 1.6164471 1.44177 -2.039894 -3.4002087 3.0492067 -1.1294699 -2.4325364 -1.9305495 7.3214617 4.1723 4.757815 -3.3198874 -2.781911 1.4915348 4.766859 0.6760008 -0.11004475 2.8808665 -0.28650492 10.016442 -5.664216 0.8166938 2.8941278 3.2425222 -1.6935372 -0.71720004 1.6222212 2.3246863 0.6961518 1.1805232 4.076321 1.9016883 -0.9594239 -7.5965075 -1.3975537 -0.9210361 2.9431508 2.060231 -0.15879032 1.4078643 3.5935838 -4.880327 1.7253854 -5.3741174 -2.2965827 3.1649249 -0.5930332 -0.28856757 -0.43846953 4.6254144 7.8338685 7.5323973 1.284593 -7.008082 -1.756695 4.0688705 -9.417845 5.634543 5.7203403 0.15864597 4.591238 8.579191 -3.4280648 -4.2802773 -0.046026856 9.117557 1.0232234 3.6334102 2.0005558 8.628893 4.6672487 -5.69625 0.3491867 -2.37577 3.9400856 7.6105785 -8.569833 -4.796563 4.6964445 -5.995189 0.5211221 4.8445935 -1.5603321 -11.030762 2.4455762 -4.6119504 1.6760026 6.173851 6.128186 5.2816353 -2.8344293 -3.7835326 4.137949 -3.7562754 -5.4109707 6.3313704 -0.9000187 6.162597 5.466692 -3.2627397 0.8790829 1.4884036 5.3992662 1.291207 -1.0173205 -2.179241 -1.0554531 8.188659 2.4843063 -6.991377 -3.9124792 1.7129862 -0.3152658 -6.8761477 -2.0316074 4.0264716 0.34809133 -4.3623905 4.4370313 2.647249 4.5194545 2.3842266 8.374895 -0.60873336 -0.5142806 -2.860735 0.6249894 2.6275334 2.3397355 2.406395 0.19733196 -4.204795 -5.8205695 1.757742 3.4139605 -0.07898907 -2.3294706 0.91497666 -2.5181642 2.574687 0.8181241 -1.9066956 4.3344626 4.5229454 -4.318185 1.3740137 -1.7233499 -4.7947416 0.5115263 3.6046922 -2.8774452 -1.8371592 -0.51036227 -2.5304325 3.42532 -11.479586 -0.81826234 1.2102314 -1.8578573 -2.397162 -0.8823912 1.2455221 3.284921 -0.32249942 -4.906071 0.23730439 0.37024027 5.4224367 -0.66505295 -0.5242927 -1.2777679 -2.4221194 -4.532451 -1.7675662 -0.93889993 2.0122433 -0.4534529 3.7104604 -1.6045506 -2.190077 2.716 5.1070495 0.88743395 -1.5773737 1.7171131 0.009287689 -2.4453988 5.000874 -5.2495236 -2.1888556 -3.864805 0.58833855 -6.2760234 -3.1948347 0.07356304 1.0408951 0.61536217 2.8997471 -2.983642 3.6487184 0.09658107 -0.83864236 -2.1478102 0.19027612 6.280141 1.9758298 5.3055496 -0.28891474 0.50100267 5.0205274 -4.6097608 -7.0338187 -3.4140987 -3.5919306 0.5447251 7.6293936 -0.3587636 0.7262678 0.77793705 6.3371215 3.4950306 3.1402938 2.8986154 6.262535 0.5471963 1.9539835 -6.3268747 6.457217 -1.4027245 2.3629603 5.7893696	Embelin is a member of the class of dihydroxy-1,4-benzoquinones that is 2,5-dihydroxy-1,4-benzoquinone which is substituted by an undecyl group at position 3. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antimicrobial, antineoplastic and inhibitory activity towards hepatitis C protease. It has a role as a hepatitis C protease inhibitor, an antimicrobial agent, an antineoplastic agent and a plant metabolite.
10485148	-5.4724073 11.026274 2.5923548 -2.9285636 1.3126221 -30.701288 -2.8982203 1.7018418 14.31129 4.103533 5.286253 -13.753664 -13.6562 22.61733 13.175785 -1.8527424 12.161733 -10.187006 -40.350826 17.575151 -11.368877 -23.37939 -11.685938 -10.707083 -9.072757 2.493474 -0.57310706 13.324975 0.21815123 -8.535578 2.3966851 -0.92629683 7.6946955 12.251652 21.889647 2.9853036 -4.9818444 12.939535 2.9067953 -2.5114164 -14.070765 5.5364347 -4.037426 -6.4096303 0.3996141 -2.6625538 6.461574 2.7473254 2.5457523 30.321127 13.136068 -3.1302931 13.103208 2.9123058 15.935812 3.4503694 -10.688696 5.9363375 -7.2052817 -1.5126545 0.7809676 -9.550845 -2.2397275 6.4011445 -7.0413327 -0.3638125 4.3285666 7.3108516 -3.2456248 -5.3718524 3.1452074 3.4031456 -12.024669 7.2866626 -1.662707 -12.076219 -25.308735 23.928167 6.6290584 10.402662 -9.509045 -12.342475 -4.470179 2.8735454 6.4379983 -2.9479578 9.28532 -0.84446734 16.701376 -9.3866625 -3.5623958 -8.78855 -1.9168028 1.8343427 0.67296195 -5.2359433 10.237132 4.339161 -3.099845 -3.7361236 9.497079 -9.507846 -21.01915 -1.546361 18.02538 8.058188 -0.6456284 -3.201765 3.6960218 3.1957269 -13.112081 5.8416095 2.669553 -3.1916816 24.136456 -15.809517 -2.9846027 4.009415 15.219859 14.995691 14.763295 4.2396355 -17.558765 -7.4440336 13.950433 -28.974255 22.533516 13.329365 -20.95389 9.798968 1.6638818 5.12727 -20.538538 17.955624 34.60313 11.622908 4.3301964 -9.133925 17.794872 23.336218 -12.393836 -2.3764288 1.9059825 9.057399 34.135193 -11.674843 -10.049863 17.482508 -19.982359 2.5689516 19.728449 0.537879 -23.733479 6.526728 -6.1759763 8.75026 25.407612 10.080571 20.703783 -14.762661 -21.09476 3.1963725 -10.03426 -4.028608 15.977521 -4.533825 41.996323 13.078182 -12.533363 -4.7575493 10.116788 15.397234 14.08489 -4.851876 -1.6447765 0.22178686 15.536073 11.969583 -7.149202 2.3425603 -9.113786 0.39116514 -20.266123 -3.7740893 3.9962823 -7.3893433 -2.6291413 -5.3114095 1.7808805 -0.9963474 13.217839 4.327955 3.448239 8.593948 -5.2354693 5.457247 4.9658012 -0.54800963 -0.30192178 -0.5528544 3.3078363 -9.684606 8.384508 17.60884 5.074929 -0.61293215 -6.3965664 -0.85564584 4.0086827 10.1998625 -0.3292398 2.7296102 -9.076066 -3.902588 -1.9230608 10.970173 -1.8915715 5.7353954 2.1718998 -11.790937 -1.2038497 -11.726021 -5.2580647 6.561946 -9.402676 -12.909785 -2.1710827 -0.7627572 9.27337 -1.6773205 4.1477227 11.832947 7.102643 -0.18492275 -8.916285 -1.0872006 10.464254 0.2596388 -15.410898 -9.26846 -4.2509203 -9.187741 -7.2237687 -1.2856892 11.957721 1.3922795 6.3429537 -8.551138 -5.39657 -2.5396311 4.537866 9.714044 -4.033932 7.817945 4.1743493 10.092166 3.5757732 -22.142162 -5.2392335 -1.3799323 -11.085056 -9.341013 -2.7801688 4.647447 -6.304318 -4.0823584 6.728966 4.4550195 10.777433 4.3880515 5.818584 -3.631466 -0.31020838 11.610954 26.770456 14.132542 3.1088235 -2.5250285 9.326627 5.165022 -8.062147 -12.482238 -3.0663102 7.6152983 14.592626 -14.080317 -4.018608 -6.352822 21.626143 6.677172 2.9960313 -5.4402947 26.962263 -4.431311 6.4145865 -19.735596 0.13774519 -7.143731 9.685154 7.594985	Kaempferol 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranosyl]-7-O-alpha-L-rhamnopyranoside is a kaempferol O-glucoside that is kaempferol attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a kaempferol O-glucoside and a dihydroxyflavone.
97587	0.44222635 3.2703207 -0.19961016 0.060903847 1.8461761 -3.0133262 0.44973344 2.9567554 -0.08339899 1.9621286 1.5918598 -2.460106 -0.957426 0.63429123 -1.4015132 -0.051048905 0.22557835 0.2912005 -4.572557 2.1637044 -2.67425 -2.5718062 -3.4707322 -1.9952126 -1.6932398 1.7910012 -0.8907757 1.7218205 -1.044614 -1.1155363 -0.37401372 0.09832165 1.2466526 1.6822886 2.2294712 1.108707 -0.7130847 2.7628987 -0.31490397 0.8265686 -1.6427567 -0.6895563 -1.5199618 -0.42034927 -3.87079 1.226211 0.74540156 0.4053213 -0.53447807 0.3907835 1.4233565 -0.16826855 0.9563258 1.4290929 1.9522632 -1.4083874 1.1305974 -0.60207087 -1.557153 -2.6715207 -0.5431615 -1.3829854 3.5349457 3.382373 -0.13811469 0.9790069 -0.08374593 0.6278104 0.7426196 0.7101872 0.37020954 1.7088164 -3.8338263 1.5131416 -0.047507852 -0.12667876 -1.5379311 1.633794 0.6767905 1.1368114 -1.50938 -1.3018034 -0.894156 0.9652871 -0.4875516 -0.7592762 2.648436 1.6367638 3.354107 -0.6219291 -0.89672756 0.7067773 0.4342771 0.071663626 -1.8865165 -0.10329925 2.1591625 -1.1869522 2.207904 1.4215002 2.513846 2.6253066 -2.176871 -0.65558213 -1.1499586 -1.0111052 1.1076671 0.5611501 1.8839839 3.0295086 -2.7393403 -0.705687 -1.3277786 0.1748621 1.8182491 -1.1311114 -0.13936639 -0.6206735 1.090052 1.6085607 2.445697 1.0550673 -5.6590724 0.26937416 -0.11259736 -2.4594116 3.1882997 2.8370166 -0.0869072 2.5537245 2.8943737 0.04664658 -1.7867793 2.4593763 3.7119167 -0.5381985 2.3094385 0.37829316 4.8643265 1.3012288 -0.5116592 0.56562203 0.34794956 2.2204957 3.8382585 -3.9625866 -1.9343545 5.43719 -4.0132904 1.7227995 3.1982758 0.86851287 -3.103643 0.05635766 -1.6758429 2.5500774 4.7267847 3.4433422 3.4703605 -0.93220365 -1.9653468 0.4314751 -4.085563 -1.2350415 1.2682852 -1.8660865 4.5309434 1.2272121 -1.5879635 0.18137908 1.4724163 2.114748 1.8947877 -1.142713 -0.31208953 -1.395207 5.305416 1.4542034 -1.3645456 -1.9143322 -0.20096703 -0.6473679 -1.6984227 -1.1420529 3.3426216 1.2561104 1.2459122 -1.0066062 1.197577 -0.08089726 2.9731963 3.9119523 0.70637 -1.4882944 -1.7913222 2.1961725 0.76585895 1.005623 -0.8190709 -0.6906691 -3.2077017 -2.197899 2.9544957 1.9899901 1.5704027 0.13468008 -0.4370568 1.0285007 1.2209102 2.377418 -0.15419695 0.9029385 0.16535598 -0.8602416 -0.0517945 0.27766997 -1.7925404 0.8272299 2.8585708 -0.3794165 -1.7270269 -0.37323087 -0.42266327 2.4006371 -3.358955 -1.996549 -1.8868172 -0.07003158 -1.3842994 -0.20323028 -0.27484524 1.6132095 -2.1233487 0.5318165 -0.7599651 0.64432645 2.8652709 -0.7070242 -0.44637668 -0.057471544 0.15571967 0.086922884 0.04729598 0.26830125 2.7702188 -0.9443815 -0.5254197 -0.52709633 0.37302887 0.607178 1.8694719 0.08389055 -0.009873528 1.1927924 0.36653617 0.041602388 0.5039034 -4.4151874 -0.45724612 0.37772045 0.35173613 -1.525658 -0.09302396 -0.7876146 2.8278027 -0.95966166 2.5269387 -1.1499666 1.4643029 -1.0833012 -1.1446403 2.0496504 2.085151 -2.450109 2.71198 2.7996655 -0.6683371 -3.4467075 0.05878508 0.31039956 0.9835054 -3.0808294 -2.1317542 -1.3002459 2.5810013 -2.3539562 1.2949423 -0.18459138 0.5934402 -0.251978 2.038021 -2.0072563 1.531964 -1.1047424 0.6686899 -2.3099449 -0.7992452 1.4807055 1.6486998 2.0090625	(3-aminopropyl)phosphonic acid is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 3-aminopropyl group. It is a partial agonist of GABAB receptors. It has a role as a GABAB receptor agonist. It is a primary amino compound and a member of phosphonic acids. It derives from a phosphonic acid. It is a tautomer of a (3-aminopropyl)phosphonic acid zwitterion.
793	-2.3623714 2.4593241 -0.65389246 -1.5050887 0.5248235 -4.619898 -2.428953 2.1442838 -0.64944655 0.25532386 1.0869398 -3.2892396 2.0659518 2.3395247 1.1119587 -0.10832687 -0.6933119 1.207051 -6.17575 2.9105833 -3.942401 -2.2040505 -1.4461683 -3.187442 -1.7364897 1.1108149 -0.09301256 2.199748 -2.421412 -2.2659702 -0.07428147 -1.4768153 1.6707376 1.3328587 0.67371726 1.8310158 1.2868432 1.746658 0.6797244 2.3514674 -1.7322396 -0.86970186 -0.63334346 -0.581688 -3.079256 -0.32453933 1.5575732 0.36076224 -0.983785 1.9927467 2.1019511 1.0178677 1.7469404 1.9268383 1.3831946 -0.7840041 0.21796113 -0.34357664 -1.8471178 -1.3388536 -1.8239592 -2.3831568 2.221877 2.365555 -1.9457685 1.0247911 0.5908517 -0.011604354 0.2829934 0.089158066 0.2880269 3.174484 -1.9544457 -1.1592447 -1.6781284 0.91726416 -2.8568304 -0.08780188 1.4433883 3.4822798 -0.16567439 -0.17253383 1.393734 1.8070592 0.020646721 -0.9548949 2.847943 1.3046191 2.7662113 -0.08489609 -1.6802733 -1.0643204 -0.7173711 0.22396612 -0.33171672 1.1624594 -0.64075065 0.9099468 -3.715664 -0.9884694 0.16149816 0.48812407 -2.6443193 -3.2417905 1.1831176 -1.7618984 -0.051846474 0.029974207 -0.38966143 1.5528332 -0.40528625 -3.6750774 -1.449085 -0.43819383 1.645088 -1.5595515 2.3169682 2.3370302 3.0203648 2.8367774 1.4120729 0.18557614 -4.0377502 -0.28875652 2.5390277 -2.4362395 4.0198965 3.9338171 1.309688 0.57199997 4.039014 1.150226 -4.01318 1.3635074 5.2813454 1.4178475 -0.43512183 -2.82009 6.020533 2.7263927 -0.6818732 0.022038251 1.2382302 3.9298384 5.07388 -6.112996 0.06343405 1.0325637 -3.999678 1.3313609 1.9813805 0.54811054 -6.5401363 -0.47179297 0.24322352 -0.1363386 4.4878864 1.3352741 2.6403084 -2.2514591 -1.6798632 2.1494677 -1.9594674 -2.8334057 1.323689 -4.4888096 4.875131 0.7178514 -0.8609054 -0.13376021 -2.1237404 1.1608968 2.896257 -1.340736 0.3517939 -1.7172283 4.0071282 2.417543 -1.9688776 -3.5359366 2.6932817 -1.8934085 -2.9396179 -0.09866774 5.2517943 -0.7455596 -3.1079688 1.3895692 0.69608486 1.2269735 7.3650894 3.3193731 0.35618958 -2.380097 -1.739708 0.2344427 0.36668712 -0.37965953 -0.29691562 -2.8071768 0.72017944 -2.9286494 1.9918022 0.51418626 -1.0564517 1.5850142 1.1637594 0.8082109 4.0101166 3.511203 2.2761207 2.3496203 1.3898985 1.8611366 2.8307197 1.309945 -2.9633055 1.2825515 1.1758761 -1.1172476 0.12106188 -2.1919856 -2.7964647 0.5630075 -4.6298103 -0.53937495 -0.18637249 -0.55134225 -0.48558694 -0.29058617 -1.3301451 3.0315163 -0.4345411 -1.5964439 1.4915802 0.44946653 0.9001763 0.61465645 0.009818852 0.4437412 0.6457795 -1.3501594 -1.7771435 -0.2845111 2.626358 -1.8686645 0.8509831 0.07809377 -1.9482677 0.93226016 2.8711965 2.2798676 -0.3825954 1.8693856 -2.9795098 0.7226455 2.9152129 -4.437907 0.061492946 -0.26464185 -0.5803446 -1.8778971 -1.2765126 0.3940028 -2.0145123 -0.0027086549 1.3325719 -0.013927236 2.3013735 -0.7782507 0.12710404 0.7024815 0.1485242 3.6748445 5.0201416 -1.6942892 1.1107893 -0.095585555 -1.9114051 -1.4670227 -1.1018765 -1.6211032 -1.6477138 2.544699 4.1175084 -2.741509 0.38830733 -0.35471827 1.8106257 -1.2108142 4.184261 -0.09839725 2.150415 -2.783719 -1.08612 -1.66474 -0.27602482 -0.40754732 2.4845595 0.79678506	3-(imidazol-5-yl)lactic acid is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It has a role as a metabolite, a human metabolite and an Escherichia coli metabolite. It is a 2-hydroxy monocarboxylic acid and a member of imidazoles. It derives from a 2-hydroxypropanoic acid. It is a conjugate acid of a 3-(imidazol-5-yl)lactate.
5242388	1.4663923 1.5693014 1.1790361 -3.43195 -1.5984504 -3.4700756 -0.73352224 2.8036942 -1.4936117 1.7217871 1.7709367 -2.3065531 0.009915449 -2.075632 -2.014165 -3.6914291 -0.16300175 0.6574644 -2.5232382 0.47716755 -3.7065473 -3.0421 -2.0400002 -4.8315873 -0.6923615 3.1206825 1.808489 2.9434686 -1.6171607 -3.824727 -2.4034238 -4.305696 0.7415284 3.3888526 1.994808 1.6056478 -0.6436907 5.235404 -0.2378763 5.692443 -2.2339096 -2.5185385 1.0659089 -0.40119493 -4.142826 1.2529166 -0.7177818 0.53719926 -1.7391319 1.3320559 3.8611584 0.7764361 2.9872236 3.9379382 2.4658732 -0.83772945 1.7243896 -1.8579183 -0.66589415 -0.37926918 0.5929753 -2.8427272 -0.077928014 2.5912561 0.49476218 0.27909192 1.2220639 -0.6302419 2.446878 -1.3600863 1.6235576 1.6917287 -2.9453046 -0.30524045 -2.9643312 -1.2594885 -1.3892654 0.059430495 -0.22820082 0.8782755 -1.9303908 -3.9150772 -1.0932705 1.1382458 1.1551852 -0.32452717 -0.611174 3.6034749 0.992313 -0.5842565 -0.5655024 3.3432152 0.49463534 0.97013646 -1.2747611 0.43212384 1.2853411 -0.47411403 0.2749146 0.793698 2.0382853 -0.01118046 -2.3044128 -1.9120834 -4.302306 1.0153657 -0.0950603 -1.6057781 1.4532906 2.5719948 -1.7042191 1.139785 -3.431304 0.08306141 0.8191398 -0.02969364 1.7245252 -0.1546883 1.5885346 2.7904081 4.7263117 -0.6620856 -2.466173 -1.2821403 0.09053266 -3.898298 2.5520165 3.6979408 0.71947753 1.296487 3.9062498 -2.4802754 -2.0448358 0.9173897 2.25233 0.37696368 1.6962869 -0.18845785 7.0172544 -0.10046468 -1.3915763 0.24330024 0.05584515 3.8190148 4.403887 -5.5219812 -0.9284062 3.421611 -1.4629576 1.1070483 0.79093176 0.38423696 -4.0405216 -0.73715985 -0.84903026 0.7055017 3.7794192 2.9624536 4.631988 -0.16867551 -6.2109914 1.7227786 -1.329465 -3.4604208 2.024063 -3.210344 2.2905064 2.9997776 -2.9649842 2.923258 0.91606027 2.0491848 0.37877125 0.8752738 -0.0050237104 -0.88329446 4.315276 2.5649884 -1.7887491 -4.810526 3.0914712 0.040549703 -2.3810945 1.5901389 2.258233 0.48576963 -2.3929338 1.6422428 1.0791135 3.9496357 3.3988242 5.400544 -0.6712445 0.009336516 -3.3680735 0.7312523 1.5495791 3.0075593 0.9938908 -1.2163566 -4.6183996 -0.49923846 1.9143908 3.756363 -0.60783935 -2.5363867 1.3724816 1.4074949 1.2234238 1.7697325 -1.54648 -0.27939272 0.70963633 -2.8407512 2.4581814 -1.8291091 -4.274143 -2.620113 2.7620068 0.4163112 -0.31678975 1.8947253 -3.0828397 2.814912 -6.3612556 -0.17069119 0.3227168 1.1783704 -3.5393202 1.0841678 -0.42742392 0.78097105 -3.242563 -2.0716658 1.4875975 0.5527263 4.874805 -1.0992174 -0.64241314 0.82936215 1.724152 -0.4172088 -0.6226772 -1.3052851 2.0926354 -1.264647 0.91422665 1.3201433 -1.7570497 1.1692544 4.120573 0.34633085 -1.5369271 1.0565344 -0.14828221 -0.26382166 3.7132092 -2.4077978 -1.4670533 -2.9507492 2.036237 -3.3621285 0.934198 -1.1038909 0.6579093 1.308279 -0.32234812 -1.9437187 3.1121843 -2.168593 -2.6213574 0.7142285 4.772525 3.75114 1.1024877 2.565093 0.6998446 -1.3787133 -1.1018158 -1.6095295 -2.769681 0.09518838 -1.0029532 -2.6656275 3.4004114 0.3264955 0.9550706 -0.80468416 2.3484356 0.51537925 6.6275682 1.4598421 2.5162733 -0.7388545 0.14003554 -3.2929907 0.94038886 0.15074351 4.05692 2.245829	Pimelate(2-) is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of pimelic acid. It is a dicarboxylic acid dianion and a pimelate. It is a conjugate base of a pimelate(1-).
5281799	4.3906326 13.294112 -1.4829009 -13.076046 -2.5485172 -25.536276 -11.174246 6.5199857 -4.404432 9.434157 29.045704 -18.253586 12.1560335 17.253569 16.266129 -1.0512855 14.502512 0.7791678 -30.445673 17.813572 -8.606316 -18.9298 -0.9185789 -19.139042 -4.53778 -3.324048 10.669499 28.333233 -8.399656 -10.501605 -1.5347359 -6.380339 4.5903363 11.267684 13.8500805 7.184411 7.0809417 10.600273 4.818649 0.3201761 -7.099588 9.52183 3.8476696 -14.225655 0.95475495 -3.970272 12.965051 -6.135062 -1.8387779 14.583426 20.188784 0.3646712 0.55579907 6.7154984 -0.42037612 3.1419897 -17.495058 1.9783968 -1.9394147 -1.5627356 -3.3737123 -3.0060072 -4.302952 11.714463 -8.151436 3.2551925 5.04865 1.021536 4.229654 -0.3989364 10.078662 0.39413726 -11.418887 3.4615076 -8.785347 -11.107211 -26.212631 25.691849 18.387863 23.12622 -2.323213 -11.613283 -1.244968 4.072468 2.6179526 -8.83069 -9.947025 -7.245801 22.809923 -8.917192 -0.9081734 -13.542711 1.9541175 6.3850775 0.8864389 -1.1453441 9.796047 -5.402558 -20.487476 -2.2464929 8.629177 -14.328328 -18.818514 -5.3319535 7.6817164 7.2447033 -4.0996795 -17.210335 4.928725 0.32036078 -8.544144 -4.5429916 -10.106264 -5.511443 19.706072 -8.170269 1.3437996 7.6628084 7.1721897 17.247492 10.730205 -3.9449062 -9.094974 -9.048667 19.866919 -23.156218 15.8211775 17.616203 -11.709103 7.466524 4.6706076 -0.5803441 -26.241117 2.2510328 23.58138 12.93436 -3.4058526 -14.685487 16.605053 19.32837 -2.6386225 2.5909376 -1.6954935 8.2255 26.72062 -27.569365 -9.37507 8.286903 -10.942368 1.9011134 13.556035 -4.3326325 -28.678373 7.5024195 -1.3621912 7.8401194 11.657084 7.7554793 8.866858 -17.494078 -15.141275 2.8503 0.58035797 -6.1032586 16.398851 -6.066043 30.7338 18.006266 -13.898123 -10.191452 0.49551827 14.551728 12.98191 2.8958662 0.90517896 -1.0666022 15.416069 4.837854 -11.659425 5.4065228 11.336536 -8.708184 -28.408068 -6.976577 6.9193397 -4.467631 -18.029873 1.386647 -4.127809 2.471147 17.437485 5.19284 8.349737 -0.1409713 -6.535046 6.273415 22.97021 -4.335438 2.242166 1.3574427 1.3844018 -14.4035845 8.549065 10.9400015 -0.4742183 -4.152883 4.222835 -8.304085 16.867535 5.3946743 -1.8535353 10.605255 4.125872 -7.7003527 11.04851 1.5000688 -4.852719 -1.4708945 3.2986114 -6.153466 6.1208324 -5.989156 -20.869719 3.2698548 -16.501646 0.5526555 3.9798143 4.511514 3.5629237 -2.4218519 14.423236 23.876045 4.48498 -7.5007997 -10.113171 -1.4997991 -3.3664906 -1.5951688 -10.611559 -12.36396 -0.602319 -7.7793813 -5.66861 -0.38868386 4.3744583 -2.6164093 -4.1444626 -1.2619299 -9.235727 4.578538 7.130973 15.934278 0.109560326 3.282265 -6.9029007 0.04960786 6.4782953 -14.565941 0.9924019 -10.404451 -1.610337 -16.139698 -15.015073 -0.7113651 -15.819281 2.584508 7.463276 3.5140324 6.4024754 3.9613922 4.5756345 -7.2719646 0.7077955 23.087238 11.910724 -2.7211802 5.76322 12.776299 6.79904 -0.8544767 -22.888033 -7.7996855 -9.36907 13.989664 9.732114 -10.869497 9.246759 -4.2318945 11.763134 7.251582 4.1085677 -1.6706777 14.836555 0.5787685 2.7841613 -15.563776 7.5712895 -7.50826 9.7217655 10.7980175	1,3,4,5-tetracaffeoylquinic acid is a cinnamate ester obtained by the formal condensation of hydroxy groups at positions 1, 3, 4 and 5 of (-)-quinic acid with the carboxy group of four molecules of trans-caffeic acid respectively. It has a role as a plant metabolite. It derives from a trans-caffeic acid and a (-)-quinic acid.
40490661	3.8937473 5.899043 2.3456004 -4.2818656 -1.5249449 -5.969656 -4.305078 2.6186442 -6.061893 7.1553607 9.350856 -5.5824523 2.6390762 0.8024182 1.1677932 -4.9086685 3.5757422 4.4038515 -10.853439 2.0786593 -2.3210547 -3.6370795 -2.3725898 -8.908538 -4.672065 6.3614097 1.9197013 10.785773 -3.1763895 -6.336858 -0.5506196 -5.985101 -2.0538397 5.286359 12.320404 4.859915 -1.3741713 9.743267 -0.8360793 5.0158234 -0.4337474 -7.139758 -0.46046802 -1.2041416 -7.5385485 2.4723005 -0.4542363 1.9356759 -2.2555757 5.315544 7.70779 2.9584618 7.6470933 5.7698073 4.485957 -5.2056823 -0.7937402 -0.27903348 -0.36007693 -3.0638578 0.63719845 -8.365438 -1.612435 10.628229 2.4650636 0.27242622 2.1508157 -0.25785577 4.910325 -8.893081 2.720276 -1.3450494 -4.9525824 1.6452943 -1.1599319 1.967811 -4.0468965 7.6690044 1.9161667 1.3311666 -4.3211336 -1.0082663 1.8907632 7.8799567 1.7059536 -0.3045583 0.44596493 1.1786609 7.581295 -7.4592505 1.8122625 4.8626375 6.5285892 -2.1769335 -2.8042471 -1.3457049 0.78906703 1.03745 2.8386495 1.9003837 3.950643 0.9788736 -5.91385 -0.6758466 -5.9171886 5.6555243 0.6700887 -0.80624557 4.0562086 6.764514 -4.6122794 2.4424803 -9.006925 -3.8975706 0.9840594 0.75552857 -5.000531 4.8327856 7.328508 8.804172 13.072324 0.9515848 0.57700133 -0.3557673 7.4860725 -18.064613 9.041675 11.2337885 -4.4632645 9.254795 9.393379 -6.6290407 -4.8817935 4.158256 8.940844 -2.232042 4.8572197 0.646402 11.628644 4.8155375 -3.0561657 -0.045886926 2.488205 5.7126923 9.877685 -12.458135 -3.323426 10.239868 -8.098895 -0.5400536 0.37747997 -0.5418754 -10.352162 0.98700625 -2.4634995 2.2865362 3.0308192 7.7537913 13.755703 -3.4493055 -12.643923 4.633324 -2.6581929 -5.8853507 7.9227333 -0.8980143 5.0831304 9.966501 -5.179995 5.332386 1.7031429 6.8838143 0.29341725 2.4500923 -1.1737717 1.1923126 10.898239 4.0374713 -5.364283 -4.918821 0.1804404 3.278046 -4.7895927 0.5504436 6.3191996 1.6249424 -2.588014 -1.7621005 3.9545417 5.974109 2.1278155 9.986366 -0.5148657 0.10117416 0.62396073 5.4547 4.3521714 4.170988 4.8670063 2.3909845 -1.9702332 0.5707318 3.0855453 3.0913792 3.725946 -5.1255164 0.66265 -3.5907516 0.95765144 -0.789798 -3.25084 0.8491777 4.4554462 -9.434494 2.6176345 -2.4172218 -0.46019667 -5.7923 5.5081515 -4.053506 -3.2499104 6.8826456 -5.5136566 4.880032 -14.504139 2.311017 -7.382758 -1.5820749 -4.4780703 4.5644674 3.7128222 0.93504405 -1.398968 -3.9002404 2.1343484 0.28421664 11.350168 -3.1012263 -7.4605966 -4.9311547 -1.5784477 -2.1499453 0.51146764 -2.5694058 1.6350026 3.550805 -0.51614183 -0.6259906 -4.2366085 8.831795 8.655837 1.3728685 -2.2217455 2.5595205 4.5105243 -2.2407749 8.599459 -5.137328 -8.590789 -5.238633 2.9209857 -5.387768 -2.1793983 -3.3107944 2.4417644 1.4199183 5.158297 -3.7385917 8.499561 -2.522214 -5.2851725 -1.5024949 2.3368943 2.3491094 0.8464039 11.782993 0.12700583 -0.5602379 6.0568066 -4.134155 -5.888331 3.9898517 -2.8796222 -0.17730439 7.1310053 4.611275 -0.07647892 -4.6312013 7.9092383 6.4852996 5.8938093 1.2507443 6.6136622 -0.79362977 4.1687207 -3.7346 2.9279282 0.9093374 2.133828 2.9374638	(8R,9S)-EET(1-) is an 8,9-EET(1-) that is the conjugate base of (8R,9S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8R,9S)-EET. It is an enantiomer of an (8S,9R)-EET(1-).
132472317	5.2666507 13.036948 1.1611199 -9.756178 -3.3175354 -11.889802 -8.570499 3.5167847 -15.061608 10.086507 17.314932 -10.639689 7.692342 2.6397827 2.7412536 -8.171759 6.685731 5.559191 -20.491423 8.481304 -4.8797116 -6.7578826 -3.054788 -12.99013 -8.575887 7.2709756 8.30373 14.643422 -7.8117337 -12.201355 -1.8572762 -6.5877275 -4.2667546 9.72636 17.627472 11.982855 0.072674766 9.973349 2.0215907 9.784822 0.44932768 -7.844724 -1.4794228 0.42977962 -13.244707 5.7617297 0.3183092 1.9758581 -6.3290725 4.4448953 12.236753 8.579214 6.47024 9.210759 2.624077 -4.8296056 -0.61705315 2.5269525 1.6075648 -8.475572 0.22762844 -11.656047 2.1678965 14.698205 -1.3051459 2.9272904 5.963805 1.7118752 4.142867 -10.78129 9.783984 2.5967765 -8.749342 -0.06054476 -3.6769476 3.569498 -8.10749 8.009716 4.0762553 7.0218196 -7.4850235 -0.39674568 1.7754116 15.910514 4.6312957 -3.9082093 -5.1346297 0.33402628 12.451856 -7.2536707 2.4999743 2.7689779 8.814371 0.97106683 -2.9308958 2.0915084 -1.738723 -0.55476755 -3.4513953 3.7624054 7.2744927 1.5829468 -8.006977 -4.1132655 -6.7715945 4.3665066 -4.56259 3.5210671 3.3299744 8.256045 -6.83176 -3.6590793 -16.473774 -7.5242147 -2.2020187 0.7071899 -9.181919 11.521755 6.9063487 13.469862 14.375042 -1.2865788 3.3571925 2.074909 11.67747 -21.617449 15.04022 16.876019 -7.483686 10.641729 13.93989 -5.0061626 -6.988313 5.170485 12.307448 -8.545483 0.68962103 -0.12699334 19.39323 5.480103 -1.6362166 -0.7116195 7.006576 9.240948 14.235589 -20.872913 -6.0902233 12.324815 -10.205548 -2.4161198 -1.2241828 -3.8103266 -13.881079 5.265275 0.5944626 -1.1314892 0.72020346 12.476974 17.229832 -5.292952 -15.850837 9.2164755 -0.516153 -7.7530174 11.045911 -3.0766606 8.916628 13.295866 -4.2043777 5.2743444 -4.4666405 11.19352 1.0169588 4.021501 -2.145071 3.6531312 20.358337 6.5556364 -8.943767 -8.647878 5.1911197 0.8404643 -10.715297 0.25784722 10.510553 5.6509213 -8.358763 -3.5792842 5.64267 8.5673895 7.5170026 14.384573 3.7855074 -7.550093 3.556102 9.106157 10.851697 4.0729904 8.867748 0.4576983 0.36456117 2.012308 2.333472 0.08690511 3.2756362 -5.733933 3.2268183 -7.203601 8.323165 -3.3369956 0.0658121 6.163545 9.581121 -8.318292 8.57862 -2.5540507 -1.3871902 -8.508804 8.59332 -3.6095238 -3.5314882 13.990381 -7.7334223 6.1645994 -20.263361 6.686653 -10.965121 0.16143985 -8.137723 8.804065 5.878691 4.7725472 -2.4773343 -7.6265764 5.6969757 -1.2542714 9.0524025 -5.6634226 -9.735108 -11.70384 -2.5000062 -1.8329593 0.9415171 -5.5095196 0.43172222 4.319388 -4.730945 -1.4104079 -8.125802 13.060904 14.117325 5.0939636 -0.97242844 4.1425505 2.4605856 -7.0586915 15.69943 -2.616933 -10.045754 -7.0022573 7.357253 -10.4684105 -6.290881 -5.016763 1.8829329 4.70403 15.628879 -0.74283564 13.574714 -4.6547365 -6.7375565 -1.5664136 2.1713266 4.910712 2.7443454 13.009515 -1.3705887 4.4777846 5.9912877 -6.360933 -11.694889 9.693213 -3.5827065 5.2573714 11.637452 8.434404 0.6336284 -1.7647415 11.650449 7.371455 12.002156 0.9300799 6.9801316 -3.8253975 2.0091636 -3.7978475 0.98254704 4.409105 5.9959226 3.3099308	16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid is a docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 16S via a sulfide linkage. An intermediate of specialized proresolving mediators It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a docosanoid, an organic sulfide, a secondary alcohol, a dipeptide and a dicarboxylic acid. It is a conjugate acid of a 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-).
188977	-1.8199338 5.9525504 2.0851648 -1.451229 1.521441 -11.005787 -2.9147158 0.48428684 2.8953362 2.8960083 0.71751416 -3.2941668 -3.8258047 5.2574134 3.4648325 -1.7869716 2.9479508 -2.9371076 -12.57294 5.9809422 -3.779557 -5.8928556 -4.5059795 -4.8436894 -4.3281946 0.5404078 0.2085079 4.4909062 -0.07381041 -3.789431 -0.35965806 -1.1101314 2.1460023 3.5527208 6.914094 1.9544467 -0.14708583 4.4774456 0.67710286 0.17327532 -6.429854 2.108008 1.2863038 -0.347339 -3.0082183 -1.6633074 2.6635542 1.3726355 -0.8571411 9.708331 5.441879 -0.8137226 5.0104923 0.25098458 4.5814114 -0.5228259 -2.2135482 1.2755023 -3.219977 -0.5605458 0.49829945 -3.3947828 0.016976736 3.1362326 -2.0038164 1.1180869 -0.12964009 1.1457446 -1.2312217 -2.4983802 -0.30036715 4.0287986 -4.1513557 2.7212076 -0.37435699 -2.9174938 -7.1152873 7.280885 -0.42120168 2.9125001 -2.139711 -3.874113 -0.54414743 0.30428234 0.577765 -0.92613584 5.567904 -0.054614216 5.8133183 -2.3539295 -0.6254087 -3.2661219 0.25741577 1.0146168 0.19161147 -2.211569 2.7217531 1.7562565 -3.0114346 -1.4247389 2.7185223 -0.74793184 -6.7200413 -1.4702764 5.2640405 2.7331364 0.8427148 -0.5852863 1.7140366 1.9168816 -3.2798984 0.17147589 -0.094926625 -2.7715485 8.3911085 -5.7567987 -0.30031943 2.4481118 4.2706757 4.5612445 4.442834 1.2329537 -7.516998 -1.7489232 5.18106 -11.014619 6.908126 5.3684125 -4.306872 3.2472022 2.2880318 1.9260206 -6.444194 6.8704777 10.661183 3.587318 1.3255528 -3.384059 6.1027203 6.400616 -4.6101713 1.1505973 1.8435062 2.7770758 13.637927 -5.9897175 -3.7404606 7.0702677 -8.020453 2.634148 8.862007 -1.4759197 -7.8675013 2.0826218 -1.3567511 3.554967 8.308227 4.269457 8.904576 -5.2520223 -8.040787 0.38882482 -4.4934087 -1.8942801 4.3033786 -1.366537 16.629473 3.6007798 -4.284694 -0.74018264 3.2717693 3.5120158 5.994906 -1.5749414 0.44067156 -1.7064646 7.097136 4.185379 -4.5591083 -1.3075476 -1.1685406 0.84571785 -6.398772 -0.53701466 2.5582411 -1.0368328 -0.47294313 -2.5002341 -0.19089562 -0.68458545 5.9645777 1.2961386 0.49049678 1.0654792 -1.6181897 2.6415074 1.7231951 1.1399759 0.7869867 0.49228114 0.14672673 -4.3020177 2.7796826 6.798679 2.402032 -0.7516722 -1.0251355 -0.6434434 2.1929305 4.8359065 0.60145706 1.8553714 -2.5695279 -1.7241575 -0.90090466 3.7674901 -3.0501037 1.6904479 2.3538003 -4.632311 0.12204949 -4.493457 -2.1924527 3.0154178 -4.696603 -3.5414078 -1.280689 0.24011406 1.8970876 0.06702451 0.9703008 4.362722 2.39275 0.5119659 -2.5667322 0.061882704 4.200518 -0.06127026 -5.2823925 -2.4132745 -2.0428116 -3.069976 -1.6590002 -0.6004848 3.929675 -0.25532952 1.4179866 -3.3132265 -2.5075183 0.41028023 1.5748233 3.8873403 -1.4487654 1.1444438 2.0920775 3.678411 1.6654259 -8.309323 -3.3052208 -0.8334719 -3.981179 -3.1349766 -1.2543204 0.68699545 -1.1669477 -3.306993 2.0791917 2.1270907 3.463382 1.4315581 0.45776403 0.33993304 0.69981635 2.981249 10.547408 5.3993287 0.7879868 -0.991778 3.0017772 2.6000078 -1.7535449 -4.594505 -1.6475472 2.1067553 5.8266354 -4.0421324 -0.06777239 -2.2340586 6.8067174 1.6696881 2.2027342 -1.081219 9.58374 -0.9254578 3.5514424 -6.742616 0.061799347 -1.3771242 3.0314815 3.5989568	Benzyl beta-D-glucopyranoside is a beta-D-glucoside that is beta-D-glucopyranose in which the hydroxy group at position 1R is substituted by a benzyloxy group. It has a role as a plant metabolite. It is a beta-D-glucoside and a member of benzenes.
439829	0.48667789 1.6588085 1.0657079 -3.1870666 1.94448 -4.775278 -1.7501249 1.1050702 -3.140618 1.7196088 4.536364 -4.694655 0.9017278 2.1859512 -0.51490694 -3.0705376 -1.1352425 0.08002196 -7.8247833 1.5522702 -2.9698877 -4.923162 0.26511505 -3.241199 -2.2436652 2.541047 0.022342522 6.0352635 -1.8489122 -6.5325346 -1.0276706 -5.087174 -1.8425198 2.5097125 3.2684004 3.68143 -1.5998484 7.540681 1.3402845 5.7782373 -3.1586 -1.9695973 -1.5354961 -1.5475917 -6.8067493 1.1318002 1.7900339 -0.37006772 0.16735308 1.5174499 4.7489996 0.0904725 4.201935 0.55721134 4.402125 -2.1005378 2.537823 -0.85838693 -1.9013817 -2.386357 0.50937843 -4.8178787 2.6388462 4.3579016 -0.6543918 2.360125 1.9455607 -0.44874117 3.0283499 -2.5092747 0.13266861 2.7098613 -4.801007 1.9505146 -1.1712021 0.7298434 -4.65039 1.4400661 0.8064201 3.8551052 -2.244793 -1.1450341 -1.7868359 3.1836169 1.774792 -1.4578465 1.6971025 2.7007945 4.076821 -0.5103291 -1.8223087 1.7400521 2.1855187 0.45086047 -1.8411374 2.3290696 3.0363648 0.58980256 1.543669 0.66914517 2.1569135 -0.2283255 -1.0308383 -1.4280272 -6.602092 0.5389495 -0.98935944 -3.780536 1.5259678 5.6916375 -4.282067 -1.0859687 -6.256249 -0.85413086 2.095863 4.5118866 0.73350215 2.7526383 1.9860125 1.9382776 5.633834 -1.4560885 -1.7138414 -0.7460338 0.6277018 -10.059995 6.9527507 8.301375 0.096752435 4.013784 5.0935035 -2.5630953 -3.9300249 2.2602904 2.9595 1.625571 0.8725997 0.42912027 8.856287 1.5529059 -3.469925 0.8226023 -0.48827502 2.3658586 6.891596 -6.6574364 0.68409103 4.0002084 -3.002933 0.8382405 1.2717347 -0.0044531375 -8.486022 0.7768419 -1.6172705 2.104991 2.4715996 4.2879453 8.006735 -1.4121163 -5.6277947 4.1777883 -2.1172316 -5.1402235 2.992269 -3.489162 2.8600986 5.573671 -2.102872 4.1329794 3.9010687 6.4735684 0.6219334 4.413237 0.11596696 0.41849422 9.332542 3.3280985 -4.3083987 -6.4377995 3.2257857 0.65424955 -3.6307862 -2.6681728 3.689242 0.94483346 -6.452094 3.1928961 1.04955 3.8955467 6.201951 8.67076 0.67294735 -1.7167547 -0.7295126 -0.67084545 1.8837478 4.1173964 1.5291241 0.087497264 -3.5957444 -0.94461113 1.3719841 1.3415797 1.959778 0.20108788 1.8745167 0.09864411 2.8571062 2.9229748 -2.4067175 -0.32370767 0.31636077 -1.9801979 -0.30555743 1.1583197 -2.6381826 -0.41312376 4.53351 -0.4112792 -0.8092162 4.0982065 -3.30853 2.1350846 -7.1818233 -0.8573827 -2.2930608 1.4307767 -1.8584105 0.9353335 4.70919 2.981606 -3.0407512 -5.0182614 4.296176 1.6194584 5.913697 -1.1946627 -3.617293 -0.25235084 -0.0267968 1.7902857 1.5572195 -1.3263874 2.056377 -1.176045 -0.40378368 1.6009498 -1.9894943 0.91191125 2.6830418 3.5899138 -0.962613 0.20010059 0.37871242 -0.17373651 4.2979484 -0.84471583 -1.1971403 -2.7008095 3.6853392 -3.955818 0.016557634 -3.0483594 4.5497537 2.5014281 0.6008388 -2.434162 4.213712 -1.2990222 -2.7305999 -0.54455274 4.745274 4.8267007 3.3437579 2.4576693 -0.09864843 -1.4998965 0.25436485 -3.8554485 -2.6483428 -0.12700883 -1.241373 0.6981226 3.2006814 2.1209764 3.4506052 -2.9861708 1.4160099 -1.1106521 7.588732 3.1228476 4.02409 -3.5497777 1.6664574 -7.0773315 -1.7693318 3.397797 3.15961 3.314274	O-butanoylcarnitine is a C4-acylcarnitine that is the O-butanoyl derivative of carnitine. It has a role as a human metabolite. It is a C4-acylcarnitine and a butyrate ester. It derives from a butyric acid.
12790	-0.6653597 4.974112 -2.2408347 -0.4514193 1.737695 -2.96933 -4.991042 2.6853747 0.7361405 2.1731973 2.3014376 -4.633661 0.8653109 5.6066675 1.4503539 -1.0571957 0.30375534 0.32059276 -7.9672194 2.321635 -3.6366796 -1.084527 -2.6751068 -1.8920213 -3.4222293 -0.36274406 -1.4696455 1.9163451 0.6225854 -1.9030309 0.8109838 1.5958068 1.8840946 3.2791882 3.3804913 1.1511894 1.9896595 0.9628802 2.8052673 -3.1437476 -0.07308574 0.44789085 -2.1471336 -2.1468847 -3.1836443 -1.1915975 2.63314 -0.7936394 1.4477901 1.1003914 2.2560587 0.07374203 1.5972632 2.555985 -0.13594137 -1.1756006 0.25901204 -3.8925443 -3.054581 -2.6046143 -1.3162886 0.32059523 1.7705398 0.66047025 -2.436392 -0.6025429 -0.7630915 1.3378651 -0.8476559 2.6068964 -0.43050405 0.73874664 -3.7264369 -2.3026814 -1.6759149 1.3584646 -2.0740101 2.9362257 3.3894284 3.50765 1.1961082 -1.4729142 1.808009 2.3419392 -1.7055811 0.68980914 2.083051 0.32871675 2.1677163 -2.7605622 -3.5225625 -3.7221744 0.39175853 -1.6792072 -0.41192612 0.9912304 0.09897266 -1.2169868 -1.916712 -0.15159707 -0.27748978 -1.9180665 -2.8156497 -0.6562944 2.2753563 -0.45831156 3.2035887 0.5595444 -0.39042592 1.9951192 -1.7541406 -1.6700715 -1.8853486 -2.8367274 4.740333 -2.824862 2.5187364 1.5206965 3.7646763 3.5062416 3.4160573 -1.8502092 -6.3087234 -0.14716244 4.028255 -1.2736728 7.4854584 1.9409181 -0.20309749 3.0994163 3.817068 0.17832905 -6.061889 1.9541796 7.531436 1.5859201 0.17333062 -2.6233792 4.2540493 5.085355 -0.17475314 -2.0039032 0.43283853 5.3844705 3.500392 -2.3590152 -2.380055 3.4379299 -6.5473337 1.0058068 3.6243773 0.51814556 -8.122006 -0.015331298 -1.588077 -1.1378659 5.367911 1.7911663 0.8750576 -4.7537775 1.104032 -0.5493246 -4.048818 -1.619122 1.7515365 -5.652225 5.6466565 0.990088 0.9832303 -0.3057093 -1.6225959 -3.1861465 5.2481694 -2.5217893 3.5759904 -1.3355169 0.48392883 -1.2355264 1.9835083 1.1632177 2.6486938 -1.924072 1.4320616 -2.6858804 6.02039 -1.8328096 -2.8422754 1.6928687 0.75875735 -1.1221114 8.4931555 0.34031677 -2.138088 -1.9394195 -2.28004 -0.66671103 -1.1659122 -3.199208 -0.6235389 -1.7099824 4.1886144 -3.6213014 2.6471343 1.6506122 -0.38034245 2.5037515 0.12927581 -2.5623512 5.5685306 2.2944071 -0.7202205 6.0206137 3.5796452 5.2425914 4.565317 3.944656 0.5932113 4.440855 -2.8615441 -0.7456279 1.700712 -9.987881 -2.8135343 -0.7315446 -5.0951037 -1.6510699 2.4209926 -5.0600133 2.6961071 -2.8111093 -1.5012972 4.513745 0.3283237 -2.2528174 -0.15468153 1.5102729 1.370858 0.531132 3.4648619 0.04505668 1.9813923 -4.803006 -3.1660142 1.2602576 0.6872322 -1.0139406 2.0803053 0.9844531 -0.21955314 0.29476482 2.5571046 1.9078248 3.0435727 1.175173 -2.1267815 2.0083382 1.5563706 -6.1792045 1.3805951 -3.413246 -2.2464848 -1.1524569 -3.6282985 3.6111364 -3.5372174 0.21000388 -0.55938756 1.4387358 0.38820985 1.5756332 0.37856027 2.6151514 1.3836879 2.5187562 6.5353475 -4.0315146 4.3342924 -0.101328924 -1.1569828 -1.8202052 -0.046544567 -2.2517457 -0.9106591 2.4115121 1.0845523 -3.1810918 0.062098354 -0.6499348 -0.12541473 -3.80932 1.3353454 -0.4358741 2.266364 -2.051971 -0.10264513 -2.626812 0.3890359 2.2257047 -0.9190513 -0.26551157	2-fluoroadenine is an organofluorine compound that is adenine in which the hydrogen at position 2 (the carbon between the two nitrogens of the pyrimidine ring) is replaced by a fluorine. It has a role as an antineoplastic agent. It is an organofluorine compound and a member of purines.
98430	0.3713679 4.1569085 -2.7990005 -1.5435071 -0.63681775 -4.926342 -2.8359368 0.4275008 -2.7713711 1.9579477 1.2690985 -1.8638421 0.9612616 2.3181398 1.8351958 -1.0052774 1.6190246 2.069628 -3.5835187 3.6026323 -1.9303336 -1.8776069 -0.18128008 -3.4403694 -0.4974595 0.22469905 -1.1376066 1.3849617 -1.0371656 -2.1915693 -0.8123762 1.3421152 2.044179 3.8772943 1.881969 1.9958466 -0.60596275 0.11042085 0.34685826 0.24873284 -2.2153656 2.0545156 1.9483609 -0.78641856 -1.1871133 -0.45986432 3.9174635 -1.6530409 -1.0519073 0.9267522 2.812161 0.26821554 1.6957327 2.076007 -1.4586685 1.9984616 -1.5267209 -1.2082373 -2.3625894 -0.50867313 0.084212705 -1.2456816 -0.29008013 2.779386 -3.1614623 0.51400626 -0.33982038 2.020693 -2.480898 1.6507646 0.3400293 4.0130963 -3.585056 -2.6884503 -0.6579544 -4.115712 -4.7609963 3.8922138 4.4939914 4.6903605 1.0708454 -3.1664424 0.7342127 2.6759915 0.51881003 -0.7537316 0.972041 -0.8266367 5.072379 -2.0410292 -1.6356785 -4.2447333 -2.1309085 2.145792 -1.0814856 1.9850892 -0.49142176 -0.79326105 -3.4837012 -0.84919524 1.3243569 -6.1998363 -3.8971615 -2.2190576 4.9400196 0.19445302 -2.1194844 -2.4561112 -0.5401326 1.6391469 -1.0024419 -2.4616005 -3.2632427 -2.2581477 4.4317827 -3.6232963 2.6340575 0.9542291 0.4814049 4.1204023 1.4912256 -1.5521079 -3.619632 -0.6669486 6.3294725 -5.0569625 5.5481534 3.1194596 -0.99776495 1.3808392 1.8718375 0.6057169 -5.9907136 1.3222266 7.3839006 1.9120641 -0.43674102 -2.6815176 2.4729917 3.56513 -2.4543204 -0.0716033 0.03155675 3.0097632 6.432694 -3.7221637 -2.7734313 2.8682191 -4.435533 2.2432065 4.8118777 -2.743262 -5.988256 1.3802722 -1.4469783 -1.0629317 4.459525 0.35156876 1.1004318 -6.5650535 -1.7873327 -0.54747653 -4.0624223 0.11895516 1.7491919 -2.493835 9.516177 3.3008566 -0.7182952 -2.7701533 -1.357902 -0.23894954 4.7933526 -0.21788573 1.7071332 -2.1915271 3.573146 2.4482589 -3.8748739 1.3137934 3.6128378 -1.5063467 -5.561308 -1.7741036 2.862605 -0.7519788 -3.6018775 1.6097927 -0.9197519 -0.6929143 7.0290537 0.19531535 1.5689116 -1.6256735 -3.727553 -0.8588089 3.8151436 -0.027412217 -0.4002889 -1.0939515 1.6442021 -5.4534426 1.9008955 2.9231563 -0.5934394 0.68338674 1.2094553 -1.4555001 2.6285703 1.971293 1.6092205 5.086599 2.1759944 1.5522231 5.526376 2.5352063 -2.080259 -0.23736325 -0.42615944 -1.8697126 2.9810474 -5.7374134 -2.3445508 -1.4740324 -5.292535 -1.649557 2.7569005 -0.897277 -0.13317528 -1.9834746 1.3935931 4.399274 1.7756642 -1.3755646 -0.49066186 1.3396659 -1.7331105 0.7250465 0.061095744 -1.5862088 0.7485049 -4.4931726 -3.6107752 1.0059706 -1.266566 -3.150866 2.0490935 -0.07155742 -2.4137988 0.92866147 3.4208667 4.2771935 -0.21065521 0.29782844 -1.146763 1.3178563 4.037778 -3.9069643 1.0469424 -4.5110416 -2.2592325 -2.9035988 -5.1513114 2.0702045 -4.210226 -2.160381 0.66952986 1.7441719 2.8131495 3.125761 -0.117036894 1.1072638 1.4537587 5.9763665 5.157699 -2.7856245 1.6191055 2.0319982 -2.190686 -1.4539628 -3.6987588 -4.2199836 -0.7903631 3.4693656 1.7937201 -3.640772 1.8679948 0.59058994 3.5215328 -0.10044857 3.2588413 -2.3903775 3.8929534 -0.66520894 0.11505952 -5.0939445 1.6319917 -0.41071606 2.849974 1.8216977	2-(2-hydroxyphenyl)-4,5-dihydrothiazole-4-carboxylic acid is a monocarboxylic acid consisting of 2-(2-hydroxyphenyl)-4,5-dihydrothiazole having a carboxy group at the 4-position. It is a monocarboxylic acid and an imidothioate.
50909802	-5.3344893 14.546727 8.039492 -0.8853612 1.2560074 -39.920868 4.5794177 -1.6012654 24.516842 8.400622 -1.739331 -10.167885 -20.384407 15.413698 10.852689 -5.207538 11.260931 -17.280893 -48.714195 22.699526 -11.707264 -29.758696 -21.915592 -9.351327 -18.498583 4.9328837 4.082788 12.102087 3.637408 -11.351168 4.893601 -3.2662838 5.8465056 17.439133 35.009228 -0.9071446 -10.508713 20.149874 4.059155 -0.21124879 -22.76811 7.3585105 -4.4571133 2.021927 -5.5522504 0.03520176 -2.2272198 14.04831 -1.5835894 42.277855 13.805701 -6.368788 20.20112 1.691073 30.585878 1.0281909 -8.521886 19.482866 -7.8433394 -3.821638 8.242627 -14.739691 1.3593353 11.208979 -11.848759 -0.87306523 8.213923 9.032503 -2.0975308 -16.008163 1.099823 9.145694 -19.705399 9.290122 0.73651886 -13.669915 -33.70253 22.98588 -1.9150183 4.9057083 -18.183014 -13.954119 -10.389178 5.699127 10.6988325 -3.9951794 18.333378 4.746471 15.172166 -7.182173 -2.3993838 -1.0501058 -1.3467835 5.653942 -3.2872355 -10.343695 16.459192 6.693393 1.0043099 -7.660017 19.248892 -2.2032297 -27.156761 -0.5944371 19.459665 9.145457 -1.8105254 3.3622425 3.1841815 8.849041 -14.692596 13.132306 9.111618 -4.5240483 29.288282 -19.472 -8.621102 10.078965 20.785458 15.804026 19.018911 7.017945 -23.112888 -7.3502474 12.418971 -39.378326 31.982603 15.367269 -25.627356 15.618831 -0.6836538 7.6860785 -24.050688 32.588345 42.720634 9.576386 10.81726 -7.156973 29.576042 27.515524 -17.271254 -0.086577326 7.866578 7.914545 43.47015 -13.425339 -16.015038 31.786879 -25.720564 4.6449203 18.195255 8.517503 -18.85377 7.6544523 -0.6337261 11.755805 36.86339 19.503866 38.703785 -9.066722 -35.948757 2.7241127 -16.682158 -0.6446829 11.546509 -4.813023 56.343834 14.989062 -21.306536 -0.7708083 16.138168 22.81836 15.74293 -4.6926155 -6.6088676 1.7284926 24.163881 24.179302 -5.7664614 -3.234307 -22.357153 4.674974 -19.72887 -0.050568856 1.7242067 -8.362627 6.603662 -16.5009 6.900008 -2.3069572 12.662404 10.800838 4.732924 14.0117 2.0189073 14.62404 3.2475893 1.7387332 4.18029 4.6489377 2.9441864 -2.47274 11.188233 27.018116 11.0307665 -1.7059597 -5.6896324 1.5854905 -0.8093615 16.373669 4.248923 -5.2100015 -15.945288 -8.286148 -11.015184 16.438677 -3.5033937 1.0981836 9.118418 -12.938911 -5.006375 -3.2913413 -0.15260983 19.009678 -7.8788757 -20.037916 -19.433666 5.6265564 10.114735 8.927106 0.6908959 5.186993 6.356199 3.8432271 -5.5357633 2.2923172 22.154694 -1.7025106 -27.737179 -12.434487 -7.472112 -3.3159006 -1.780654 -4.083485 17.204895 5.5906544 3.332724 -14.256274 -4.9001575 -5.073197 6.834285 6.518761 -13.70684 12.010669 14.021449 17.213692 -0.10337679 -29.516893 -13.221558 8.518753 -15.510543 -12.188066 5.189348 -2.1000266 3.9491887 -8.15564 14.316544 10.46313 19.726835 -3.4298427 2.2835474 0.67310226 1.7724327 1.4183638 30.670378 28.174494 -2.8859713 -13.588753 14.273719 12.90476 1.3131695 -6.6680593 4.2055163 0.7844348 19.563894 -17.80197 -12.423868 -8.933018 24.672401 7.284226 8.295133 -11.562254 34.55385 -3.1202748 8.53969 -29.114933 -4.661058 -8.136744 16.144218 7.26787	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a linear amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is an amino pentasaccharide and a glucosamine oligosaccharide.
135666397	-3.9900806 6.095051 -10.088475 -2.5690064 1.3677781 -21.206055 -15.417818 6.242756 -7.007621 13.125389 20.28148 -21.335676 -0.8159525 12.718929 13.631401 -5.889848 1.1610473 -2.0875692 -28.907673 8.209566 -16.195719 -7.2784295 2.9862955 -9.25052 0.9267366 -5.698194 -2.2470434 11.391656 -13.312053 -11.563947 -9.687117 -2.4379303 3.4128478 9.785226 -3.441039 11.431817 -3.6151168 6.508867 2.0211978 1.5807357 -5.7562904 0.016610876 -2.334582 -0.03895913 -4.077953 0.06054017 21.555346 -12.937203 -11.743029 9.284126 14.221156 4.1009173 10.294746 10.831611 -0.13373801 3.9390273 -15.89608 -4.183183 -12.870364 -3.671351 9.234477 -1.1503372 -1.4637684 -6.4338813 -7.9707828 5.4645996 6.654853 8.622608 -2.8730152 6.474824 9.0164 -6.8744626 -5.2234697 2.3493834 -8.459955 -10.505498 -12.596879 11.541725 24.999804 19.3538 5.5471387 -16.67738 -8.244867 5.461399 -4.0436926 -4.389119 -5.957255 5.4228873 14.025005 0.85322845 0.6132014 -10.59644 -11.550522 3.1416407 0.66430634 7.3866777 16.453697 -9.8698845 -10.334211 5.889759 -11.442296 -2.6554098 -15.783751 0.25377625 8.350374 -3.5767179 -0.6730065 -10.8076 8.652203 1.4791569 -26.538712 2.2725914 -3.782596 -6.6139584 13.203551 -0.16670297 5.0422792 -1.7488981 -3.0742815 18.583456 11.85082 -8.499359 -13.266718 -16.28636 16.748175 -3.7102046 11.976373 10.245034 0.90014255 8.240345 5.6611276 -4.280309 -7.8069572 4.6786056 3.9660294 -0.95934343 3.843562 -20.173613 3.942773 9.809583 -9.219807 -5.3823 0.36847395 3.6544845 26.913828 -2.035222 -9.025693 10.763181 -9.056185 -3.9487658 19.860365 -15.220199 -13.073564 -7.17393 -2.108199 1.8079708 10.1448145 -1.6689605 -2.0387287 -3.3012614 -0.35960442 -0.6840775 -13.012801 3.2772274 15.547447 -9.922815 18.694654 6.2555237 -10.272808 -12.467546 8.478777 1.638808 14.181274 -5.117606 8.106129 1.3724552 19.546152 5.9249144 -9.447673 -1.4395589 9.925941 7.1464214 -10.813862 -7.805909 4.239336 5.917947 -12.674635 8.546613 2.5679536 -1.3496963 18.78823 5.9270988 5.430257 1.8743438 -19.586504 -6.180546 9.765846 -0.9726378 -4.616816 -8.572468 -5.1727996 -30.257563 11.336879 11.722394 5.254355 5.7780957 2.0391388 -3.3433795 18.757761 12.461178 -14.416675 19.24232 0.9191662 10.29276 10.513039 1.4095324 0.7777938 5.9806795 -7.1167293 -7.2774997 -1.5948478 -21.905016 -12.328021 -3.5893004 -9.161884 -5.3919415 20.940435 -8.092426 9.811681 -8.591063 5.9013786 24.135223 1.1015308 3.4419107 -4.9477463 2.761913 -5.7826414 0.42527103 2.1613142 -3.9661891 6.654516 -17.536558 -7.369639 3.3974547 -2.7813692 -1.3937371 18.296165 -3.261112 -4.9761853 9.394022 -1.5875894 15.401501 13.327115 -0.679767 -17.587572 -1.1262244 3.9502428 -10.98072 6.2647195 -11.175595 6.1550455 -11.033128 -1.3478041 9.929196 -13.031115 -4.221393 -5.021801 11.123736 1.7514174 15.014551 6.315638 -3.8623507 4.4750695 28.798456 23.889996 -10.016847 13.875162 9.371835 9.342843 -2.3713093 -17.326788 -19.129917 -11.967636 12.938717 21.819805 -14.724722 16.164026 -2.8933613 11.251841 1.8389887 13.818787 -2.9136462 16.422127 -7.2028904 5.030882 -5.6538076 -0.36925933 7.0958605 13.371229 4.9529552	Naphthalene blue black CS is an organic sodium salt resulting from the formal condensation of naphthalene blue black CS (acid form) with two equivalents of sodium hydroxide. Used for staining fibrin. It has a role as a histological dye and a fluorochrome. It contains a 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate.
71927	-1.6427932 4.282276 -2.1923466 -0.81912106 0.94488716 -3.8262236 -5.3514857 1.2430475 -3.308449 2.5875978 4.3539367 -4.025295 1.5101532 5.9754295 4.347966 -2.7087867 1.0936753 -0.31932315 -7.0960636 3.631925 -3.1319194 -0.4125566 -0.36483863 -2.571141 -1.5051643 -0.14610879 -2.8047109 4.096028 -0.37438795 -4.647173 -1.312104 -0.7032672 2.7484422 2.9046242 0.86624676 2.3689704 2.0043983 0.8436071 2.2028546 -2.019966 -2.3884645 2.2214634 1.5487587 -2.488139 -2.1025658 -1.8540549 6.056125 -3.9465942 -0.64887536 0.51853466 4.743206 -1.6731021 1.996984 1.3316141 -1.8732357 0.5036429 -2.8951747 -4.5137634 -4.2891474 -1.2850688 -0.024397448 -0.060257852 -0.19273187 1.8222303 -1.459677 1.5778266 -1.4049367 -0.009451792 -1.6268699 2.3851643 -0.47228104 2.4493518 -2.112144 -0.53250504 -1.4538451 0.31248483 -3.9800084 5.056821 3.1093895 5.5987635 1.7768986 -2.445509 1.2348814 1.3063333 -1.9268831 -0.67474097 0.8471941 -3.1789193 5.791786 -1.1677533 -2.068129 -5.5904884 0.5652021 -0.08053894 1.363357 1.0876074 0.7946474 -0.6293813 -4.295303 -0.6572168 -1.8469642 -2.6689684 -2.1261773 -1.2709914 2.0217347 0.83322453 2.053711 -4.217141 1.3841677 1.7142394 -1.9068612 -2.4098055 -3.5820289 -2.2332923 4.278581 -0.5654578 3.687205 0.3039237 1.1750343 3.5610514 1.0174726 -1.9631808 -3.9772038 0.054642573 4.9232497 -5.1667366 3.8109732 3.0996625 0.72262406 0.6422089 3.9476228 -0.14396924 -5.2209206 1.2336069 4.950853 2.613115 -1.4582281 -3.6722963 0.993993 3.4869688 -1.0391821 1.5413004 0.23547706 2.019858 7.4853992 -4.318754 -2.1752276 1.3929099 -3.9136238 1.4934989 7.7618523 -4.018147 -8.228044 1.1838813 -2.7566245 1.7050041 2.3398013 -0.2673036 0.7387813 -6.5717297 0.15503684 -0.8894148 -3.2626662 -0.3316267 4.3443146 -3.8473594 8.501338 3.2821767 -1.7484646 -1.4238523 -0.011197016 -2.5141084 4.6984067 -0.057590224 4.199528 -2.7330723 2.7766109 -0.63955027 -2.7516615 -0.51563287 4.6982684 -0.06437717 -2.9151044 -3.5447257 3.6262753 0.3353286 -6.5586147 2.5731053 -0.7865496 0.22177257 6.2776365 -0.86502445 -0.24554154 -1.6495702 -3.0987227 -1.6399255 1.7687926 -1.5926582 0.63672924 -1.1785557 2.5019271 -6.3503428 2.044581 1.9436314 0.6590968 1.5106046 0.45167974 -2.489794 4.9132276 2.9652388 -0.7777947 6.4817643 1.8442756 2.2397833 4.2846155 1.3470517 -1.7061749 5.0773544 0.05600369 -0.95381844 3.712991 -8.84102 -3.8122728 -1.9117639 -5.541906 -0.23208871 3.8911798 -3.199302 1.5249554 -2.7896419 1.5036242 7.930313 1.9724903 -1.1711041 -0.92287564 0.5951531 -2.6473093 0.36050934 2.3647776 -0.80520755 0.47026148 -4.915402 -3.181571 1.0098946 -1.9312654 -1.9116422 3.9216292 -1.0164309 -3.1628318 0.8991233 0.31299803 4.1445827 5.5915685 -0.26197076 -1.5258647 1.6204195 1.1350815 -2.9141576 -0.17746365 -5.1059766 -1.9083452 -1.113966 -5.5715528 3.4670248 -3.0048227 -2.0401149 -2.5374408 1.1705633 0.1698088 3.6477063 0.1951739 -0.4266907 2.0225942 5.108152 6.4572935 -4.7292194 3.7192583 4.2101383 0.7466873 -1.2673316 -3.0077453 -5.329351 -3.5688417 5.7024474 3.8948753 -2.9279947 3.0818574 0.08923401 0.9963633 -0.9710438 1.6500676 1.1319543 3.4927654 -2.5413222 2.4757273 -2.0184171 0.71920526 0.8882624 -0.3852679 1.8173767	Amezinium is a pyridazinium ion that is pyridazin-1-ium which is substituted by a phenyl, amino and methoxy groups at positions 1, 4 and 6, respectively. It has a role as an antihypotensive agent, an EC 1.4.3.4 (monoamine oxidase) inhibitor, a sympathomimetic agent and an adrenergic uptake inhibitor. It is an aromatic ether, a primary arylamine and a pyridazinium ion.
101744	2.4471598 8.3595495 -2.0527031 -3.093318 -1.3975444 -5.3879766 -11.144136 2.3126328 -4.38145 4.744619 5.205843 -4.2405396 -0.58349776 9.634787 2.1384726 1.6340613 6.1427546 1.3707148 -8.5295315 6.331183 -6.6526546 -0.012911141 -4.641949 -6.344905 -4.701167 -1.066168 -0.51688516 9.823892 -1.9262557 -2.4107766 0.7714302 -0.28061044 0.8569423 4.1857104 5.2626863 0.99863386 2.987209 3.5458052 -2.2748356 -1.7443421 -4.0690713 1.2382177 4.8318334 0.38490832 -1.1666399 -3.5497262 5.4493213 -3.6071749 -0.7886943 2.1468818 6.367716 -2.1950157 4.013422 0.39552432 -1.7363598 0.18311901 -1.7062291 0.26028037 -4.773145 -0.77360564 1.0704174 -1.7177938 -1.5296863 7.763111 -1.1056195 -0.51216376 -1.8191689 -0.19777161 0.98866004 -0.5606508 -1.8584058 4.6031833 -1.7238712 0.15320596 -0.25562626 0.017234597 -4.1871552 9.111022 5.9859877 6.4752803 -1.5092244 -2.5496125 3.5523667 4.2826734 -0.97082496 -4.974185 3.5512743 -3.7643404 9.843224 -4.496811 -1.471018 -4.93205 -1.1992338 1.0638154 -1.944927 3.3709636 -4.484101 -0.75013554 -4.94552 -0.9429537 -0.35145763 -4.6290317 -6.225711 -3.3700829 5.268981 1.9374051 -1.7142391 -3.6451185 -1.8311039 3.9522405 -1.5716943 -4.944659 -2.055994 -1.6464219 8.30398 -7.0795784 -0.48000407 3.3785784 5.925 4.0791106 0.91808975 -0.21924831 -6.2558446 0.5331634 8.126626 -7.5526214 6.986516 5.077962 -1.1334583 1.5286258 3.1413999 0.17709282 -10.248289 2.93604 8.374828 1.4424251 0.51973104 -2.9484496 1.7722284 4.4515657 -1.5677943 -0.63353664 1.4808786 4.7905936 6.494593 -3.5933554 -2.5957801 5.276575 -6.832489 3.0417721 4.661699 -1.8306615 -9.805327 1.6124537 1.0011044 -1.6307594 2.7822309 3.4529219 3.7477832 -6.2515507 -3.6235325 -0.56062055 -6.0971084 -3.4845424 -1.2387824 -3.853721 10.15583 3.372089 -1.5710771 -2.7377286 -3.9448268 -1.7493777 5.0405774 -3.0256596 2.1539755 -2.1621346 1.6331595 1.3406534 -3.0538025 2.1413555 4.7623262 0.7170594 -3.170687 -0.21897458 6.5696054 -2.2186232 -4.706694 0.021140188 -1.1927407 1.5391546 9.997543 -0.7015039 -0.6236896 -3.9670475 -3.1192827 1.3895613 2.5408983 -1.6602312 0.93057305 1.7780166 6.1291437 -3.823691 2.8000062 1.8503525 2.6967783 3.3204613 0.9490766 -3.3576283 5.0532103 4.286934 2.454678 4.5911074 1.0943869 3.0711899 3.9952562 2.7889667 0.55368245 -1.6147326 -3.3035767 -2.4390724 4.840829 -9.133622 -3.0047889 -4.229567 -7.113016 -0.9994365 1.5860195 -3.4850194 0.03393726 -0.40139553 -0.20494236 3.3901534 5.5852346 -1.4642441 1.2103195 1.0983992 -0.21223518 1.8819376 0.4611869 -2.641131 -0.46633434 -7.362278 -2.827132 -0.64650536 -1.1257805 -1.0212882 0.83922464 1.3096954 -5.4021173 0.3203209 4.691532 4.836623 5.4981956 -0.43318462 -1.8775913 2.037198 4.9296684 -6.9374795 -1.4281312 -4.1244655 -3.0880368 0.3872173 -6.602199 1.0508648 -8.344632 -1.2228673 -1.9303529 -1.5122452 3.2661378 4.96044 -0.3489162 -2.028492 -1.1754718 4.554725 11.299133 -4.5356913 2.1518834 1.2394304 -3.2056499 -3.7616022 -7.729944 -5.958288 -4.867395 5.2901235 1.534237 -4.956734 -1.5728536 -2.7261689 3.5860157 -0.89757466 0.4853238 0.31432533 9.929825 -3.4802866 0.86469144 -5.51418 0.5284682 -0.55861366 -0.8068534 3.9560642	Cinchonidine is 8-epi-Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (R configuration). A diasteroisomer of cinchonine, it occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. It has a role as a metabolite. It is a cinchona alkaloid and an (8xi)-cinchonan-9-ol. It derives from a hydride of an (8S)-cinchonan.
25203240	2.6792836 11.573721 1.0926242 -0.15977259 2.322313 -14.770642 -0.2947888 9.364567 9.462341 1.8647159 6.0031 -8.587892 -4.0243087 12.080155 1.7195865 -5.03539 1.9073929 -0.52007425 -18.885221 7.608095 -10.663866 -10.144313 -11.071052 -3.9993212 -9.740235 0.9423835 -1.1489494 5.960935 -1.9222322 -6.962206 -0.9886029 -1.164149 4.1877513 5.726947 12.849235 3.430635 1.8739946 6.3405585 -0.1007741 -1.8903522 -5.4943542 1.8028951 -3.0202801 -5.154123 -6.6690784 2.6704798 4.68726 1.3317988 -0.54705524 2.0122569 12.129354 -3.9742584 6.0420804 5.822772 9.191963 -5.160297 -1.0658149 -4.1878676 -8.454345 -3.2212052 1.7923453 -2.2485704 3.2737136 3.6849866 -3.2611022 2.3194225 2.4435031 4.3762865 2.6548433 -2.8630357 1.8435719 3.2061343 -8.923754 1.0610317 -1.2765926 -1.1856025 -10.699953 7.099774 3.5597143 4.267204 -3.0206068 -8.819076 0.51498234 2.0615163 -1.8544493 -0.22303596 10.338822 5.4462457 6.2284074 -5.2040434 -3.1840997 -1.0495921 2.8431318 -0.56742007 -5.7613597 1.7879336 7.87909 -0.78780377 1.4563652 -0.5143316 3.557325 2.3600197 -10.818728 -1.0544807 3.5142136 -2.7801602 3.9372725 -1.4484019 2.7149172 8.643206 -7.8619094 -3.0321429 -1.5001765 -1.5320432 12.483699 -0.84770256 -0.24589719 -3.1005313 9.825685 6.0536356 11.175816 -1.3282967 -18.530016 -2.2375789 7.0525603 -12.029937 16.009726 7.4051256 -0.52713645 10.013318 4.85327 1.5310106 -11.478977 9.418913 18.438408 3.13088 9.912788 -1.006287 12.361737 11.905701 1.60433 -4.15986 2.0853558 8.435197 15.730967 -4.910646 -1.5349611 15.418758 -9.781095 0.2991822 9.361094 3.7325854 -19.049679 -2.7483244 -0.43890262 2.479291 13.422175 8.368417 8.682125 -5.836892 -6.224968 2.723829 -14.345408 -3.8453948 4.566093 -9.874646 18.029669 4.774503 -9.156372 -2.4939072 3.8745236 4.272892 8.442896 -7.080303 0.77999413 -3.2781553 9.816872 4.0755954 7.3553925 3.1885166 -3.4585776 1.061202 -3.8013124 -3.3155665 4.6617656 -6.1204324 0.29682776 -1.8428137 1.5778265 -4.7236447 8.949223 6.3434634 1.6529742 -0.61818904 -6.072077 3.6719065 2.039315 -4.370227 -5.511471 -0.92454886 -3.861447 -6.7851906 6.7683487 10.391381 4.751396 5.3886065 0.9695942 -3.5662415 7.1252236 7.710331 3.5016057 1.3778018 -2.777613 4.5302906 -1.0080284 4.3506913 1.6070318 4.0697613 4.328492 -1.7081432 -3.2398772 -10.577189 -4.5520263 1.5318313 -6.057158 -9.446422 -1.9953177 -5.244557 2.0134833 -4.858111 -2.1025276 5.617666 1.0216411 0.78080785 -2.0746224 -2.107304 9.622624 -2.3938692 -0.70617956 -2.9280965 2.840755 -6.4209757 -4.7663083 -3.6855023 8.192028 -0.5358259 2.840441 -1.7687389 0.35475093 -1.2827048 6.7321224 3.8290381 2.0377855 1.7270789 0.629936 6.71448 -0.31350958 -11.912928 -3.5513961 -1.2806475 -1.8732554 -3.3833318 -1.9261986 1.6786251 0.019617885 -2.359336 1.350633 1.058732 3.000307 -1.4145842 2.4742181 4.6385307 5.117811 -2.581525 11.94537 5.881496 3.9832551 -7.677462 1.0431019 2.200575 2.6368754 -7.5244246 -6.0474424 0.2157068 6.6555033 -7.9531317 -2.6385818 -5.231469 5.3260202 -1.4076527 3.8015869 -0.84810907 10.183817 -5.293541 2.7556086 -5.594952 -5.024353 1.7796038 2.7927575 4.7234187	XDP(3-) is trianion of xanthosine 5'-diphosphate arising from deprotonation of all three OH groups of the diphosphate. It is an organophosphate oxoanion and a xanthosine 5'-phosphate. It is a conjugate base of a XDP.
70678693	4.237824 21.756836 4.496845 -3.973166 7.234852 -29.670923 -0.5772942 14.688154 12.014184 12.372719 12.586241 -13.870748 -4.6387777 11.536291 7.437617 -8.217676 9.183085 -3.4263513 -39.05621 18.020792 -19.941706 -19.897476 -22.557035 -13.920118 -19.594517 5.9937706 3.2410724 15.576598 -4.8630013 -14.155505 0.92121154 1.8940355 5.514889 16.485638 23.231909 5.574964 3.7113974 19.229671 1.0917865 0.45343843 -15.867299 4.232027 -7.7444525 -7.4625826 -17.381817 0.8240279 6.752426 2.548706 -2.332608 14.445346 19.135845 -2.0445096 12.347239 10.144563 21.663204 -3.3353906 -0.053210944 2.05134 -9.915895 -12.727935 5.9596763 -10.76347 12.11213 14.808849 -7.5739274 -1.2691262 6.4824357 2.698577 5.864634 1.2993078 0.3144729 9.310227 -23.040483 10.197192 0.17010543 0.82557285 -22.19553 12.075015 4.4857454 6.873877 -9.035576 -11.016058 -3.1456337 8.078889 2.3110673 -2.3106062 16.257845 7.9990125 15.503251 -10.241429 -5.18257 -3.135889 5.606409 3.7794604 -6.450179 -1.7291288 16.919603 -1.9468865 6.106622 0.81328773 13.157161 8.097362 -15.622979 -1.1415215 4.020639 -1.7530975 2.7526505 0.38313687 7.1215677 21.413715 -17.158882 -2.0050538 -7.754707 -3.5657697 19.042448 -5.5580378 -3.955218 1.8268628 15.045126 13.075974 19.098955 -1.0305364 -29.143852 -1.2792042 11.474156 -25.734379 30.995247 15.158639 -6.8226748 21.734076 10.052822 2.845925 -20.460138 22.670061 33.52965 1.7703894 9.670917 -1.173768 28.899317 19.370668 -4.466309 -5.644095 6.8992186 15.84881 31.681602 -21.536753 -8.578602 29.640118 -26.815958 5.3781996 18.508457 2.1595674 -25.140493 5.032669 -7.1190863 8.452857 25.79353 22.091822 26.924688 -11.651807 -16.261377 -0.41817343 -24.848162 -6.994957 9.287858 -12.452994 38.721596 11.261674 -15.920161 -3.7734509 9.2712345 12.172713 15.085408 -8.547569 -0.34113622 -5.407015 25.77026 11.585416 -0.42262223 -1.8502524 -3.005359 -2.272767 -7.6349306 -1.7199378 15.650178 -0.7625831 2.132655 -7.539067 3.0265818 -4.4642935 17.17064 11.098959 3.6533797 -1.9670295 -3.9315507 10.48552 3.1058657 -4.912526 -3.4005299 -1.2886715 -6.4915767 -9.198217 14.849906 19.567415 4.8595724 3.0417986 0.32197854 -3.400005 9.656069 16.102674 6.4001226 3.6912656 -4.3384614 4.2360935 -1.3505703 15.214857 -4.440454 9.862065 13.024626 -3.4382315 -3.9154468 -11.294061 -6.54546 10.318852 -14.334184 -15.197626 -10.041102 2.5580177 4.5890617 -1.8545285 -1.6940527 11.942286 -5.2502446 -2.9579334 -1.8792139 2.2001886 19.028803 -3.6765351 -7.6272626 -7.080765 4.771769 -1.8135808 -2.3244724 -5.345673 14.489547 -0.7929983 0.6170943 -11.282729 -2.9641912 -1.695751 13.179416 9.830904 4.2467628 3.64632 -1.0608064 12.240157 1.2254543 -25.756039 -6.286834 0.15417443 -7.369795 -9.59197 -1.9634075 -1.336403 6.5731225 -6.3340926 10.614982 6.069605 9.719439 -6.3318596 1.1555791 7.463539 12.3751955 -5.6704407 26.50331 9.818527 -2.6781423 -14.70816 1.1128471 5.8564415 4.0812364 -8.512292 -8.4084215 -0.13922131 14.224793 -15.359064 -2.5699039 -8.050702 12.160471 -5.5012856 14.229332 -8.405231 19.439255 -6.31086 2.5906014 -19.54921 -5.967629 7.097869 9.552876 8.322299	2'-(5''-phosphoribosyl)-3'-dephospho-CoA is an adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5''-phospho-D-ribosyl substituent at C-2'. It derives from a coenzyme A. It is a conjugate acid of a 2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-).
4488499	-0.3002199 2.1073027 -0.97544956 -3.9597309 -2.5492148 -3.5755987 -0.40805537 1.5054069 -2.6128786 3.0234373 0.65430665 -5.15355 0.20799923 1.4149405 -0.520523 -1.1854354 1.2102815 -1.8740656 -4.5843253 1.6163913 -3.5707755 -4.4197264 -2.3965054 -4.967271 -2.6428533 0.20519973 1.9870759 5.829302 -1.3635826 -2.6924338 -0.34544727 -1.8305364 -1.5337068 2.5837286 3.3621132 2.8991282 -1.7740899 3.6481051 -1.076442 3.2976813 -0.5866842 -0.73410416 -0.11622161 -1.1012298 -3.6842756 -0.56228626 -0.3243091 0.78570366 -0.19381467 4.2531495 3.1075957 0.75079703 1.941725 2.5439203 2.6603396 -0.012277871 1.5730829 1.0218588 0.7205853 -2.0590878 -0.19179638 -4.810248 2.619691 5.6344337 -1.247589 2.3589945 2.921159 -0.45455015 1.8694181 0.36298585 1.6689881 3.6813893 -4.236769 0.70214844 -1.7964952 -0.80945504 -3.5349023 2.334652 1.4253372 2.2657807 -4.8510985 -0.6234615 -0.66135776 3.1059237 2.8152199 -3.5070055 1.4499699 0.9924332 5.234708 0.115214184 -1.0945771 0.934006 0.8281714 1.6432934 -0.5613689 1.819204 -0.004869178 -0.67077386 -0.81577337 0.36311597 3.0791173 -0.47735333 -3.6455815 -3.5569494 -1.855417 0.022304073 -3.9853344 1.6692979 0.12101689 2.5677533 -2.113348 -2.1955373 -4.5517125 0.62269497 -0.80109274 -1.8731462 0.056900553 2.4896686 1.9681278 3.71819 1.5991082 1.8543149 -1.5773822 -0.22047734 -0.48746708 -3.3669143 3.5365152 5.265475 -2.7068763 -0.035774305 4.5667973 -0.41574794 -4.8108897 1.9087949 2.9614341 -1.5038288 -1.7763965 1.2590082 8.710827 -0.8175928 -3.6507227 -0.98889333 -1.2236454 4.5500116 4.2788844 -8.110499 -0.14855129 1.3774607 -3.4478793 1.5801623 -1.4262342 -1.3176211 -6.421598 3.4974606 2.1077442 -0.40597346 3.2491388 4.9539714 4.140356 -1.0054978 -4.489216 2.0597181 0.19157532 -5.1909013 -0.78573704 -1.5076735 3.7841768 2.5827765 -1.624933 1.6155481 -1.0672014 4.229601 0.6036117 1.0587689 -1.6217356 -1.3550298 6.414172 4.374519 -3.3843791 -5.544162 2.6518896 -1.0571424 -3.0943117 0.645818 4.192746 1.4581064 -4.4953737 1.1206421 3.2595098 3.6725345 3.4682357 5.800929 0.20966868 -2.3206902 -0.6503257 0.20257244 3.376056 1.9184847 1.7745314 0.19559993 -2.6389122 -0.09113249 1.8958123 2.810516 -0.55159867 -2.3994749 1.5021553 -0.45780885 2.8693147 1.5749792 1.083873 0.792433 -0.7425295 -2.31919 1.0372779 0.0058614537 -2.3705442 -0.88235295 4.3245335 -0.49405724 -1.0571628 4.132294 -1.8742862 3.3686125 -7.218814 1.4405695 -2.2055566 3.5079262 -3.3508773 3.5528607 1.0045991 1.2035526 -1.5041469 -3.2741427 3.2197614 -0.10857108 2.5120926 -0.5841739 -2.2469785 -2.2538195 -0.22842026 1.7260488 1.2430623 -1.9788964 2.3314636 -0.5610566 -2.0680997 -1.0640701 -2.8936324 -0.07655403 2.957897 1.6674948 -0.9934544 2.2708135 -0.2666763 -1.0374836 3.8226907 -1.9597183 0.09006581 0.7763858 0.38735825 -3.2310314 -0.10760019 -1.8762598 -0.045803905 3.0975335 2.6909127 -0.6125327 2.578518 -2.278118 -2.259857 -0.7938968 0.37458855 1.7972684 3.204496 0.3717082 -1.1389135 -0.021839578 0.13696188 -2.1412947 -5.748898 1.5493536 -0.35229874 0.9230825 2.5534792 -1.1441708 -1.3118674 -0.27187476 3.1124625 0.42864397 4.631592 0.45811248 3.5156965 -2.8180099 -2.038798 -6.120016 0.4442277 0.48705074 2.3008218 2.9333577	6-hydroxy-3-isopropenylheptanoic acid is a branched-chain hydroxy fatty acid consisting of heptanoic acid with an isopropenyl group at the 3-position and the hydroxy group at the 6-position. It is a hydroxy fatty acid, a medium-chain fatty acid and a branched-chain fatty acid. It is a conjugate acid of a 6-hydroxy-3-isopropenylheptanoate.
5957	3.5438316 15.785281 1.1062394 0.06724112 5.7926145 -19.303764 -1.6446917 10.502357 10.638825 6.607316 7.207688 -10.651057 -4.9908624 12.217419 5.33684 -2.2868366 4.389323 -1.5868697 -23.216932 10.656394 -10.972017 -9.815963 -15.999725 -3.501504 -11.2596655 1.4781159 -3.4844625 8.679007 -0.67715794 -7.8048725 1.4443241 4.0778646 4.107065 5.511067 15.176595 0.7929156 2.8320322 9.25801 2.4934375 -6.132477 -9.186377 4.5823164 -4.791215 -5.1828885 -10.5111685 0.6777931 4.7657876 0.35523543 1.0163964 5.0233603 12.156298 -4.09268 6.905459 6.356008 11.661701 -3.8672552 -2.5715985 -2.0811992 -8.5198555 -8.497908 2.1815577 -5.760689 6.8438044 8.208205 -5.345594 0.31070906 1.3395314 1.3202196 3.8344035 2.146003 1.169637 3.5654 -13.921845 4.9575624 0.5374391 1.817731 -12.902446 9.94927 2.6147447 3.636018 -1.9143677 -6.012427 0.23266853 3.9105272 -2.5483985 0.30582508 12.072494 2.473059 8.46661 -8.498553 -3.1580868 -4.4010653 4.3741918 -2.0179887 -5.187253 -0.78081626 10.26209 -2.2722495 4.2702003 -1.7157346 7.086719 4.0482726 -11.49283 -0.43580112 2.9481213 -2.0376074 4.63371 -0.15295205 5.082375 11.381201 -10.079694 -1.0586342 -2.7231593 -2.867434 14.05421 -3.0177703 -1.3437139 0.15997064 12.168946 6.3723254 11.811843 -0.28258198 -21.936352 1.3572353 8.076583 -12.279731 20.039175 8.771053 -3.9377127 11.778295 3.7828352 4.58181 -12.755618 12.629525 22.087742 1.6412045 9.725128 -1.2862897 15.380945 12.739817 1.3251297 -2.3756688 2.5324862 8.688587 17.47258 -9.596536 -4.4991703 18.89547 -16.457378 3.0178137 13.508625 1.3017907 -19.545216 0.22973305 -3.5329847 5.575775 15.648756 13.369404 13.760856 -6.906784 -5.7270308 0.017940395 -17.567657 -2.92068 3.568695 -9.612546 24.617275 4.674427 -6.5127163 -3.4575796 6.2830048 4.301006 11.965803 -6.977106 0.19857818 -2.9894102 11.667182 1.749601 6.6160917 3.9071841 -5.0155807 -0.60421824 -2.5804987 -4.762647 10.003265 -1.5507321 2.2521667 -5.1824517 -0.30458197 -6.281036 11.879199 4.576294 2.716378 -2.0395095 -4.361718 5.362073 0.23906913 -5.9923115 -4.6966577 -1.8976076 -2.8794348 -5.9183393 9.550027 10.911713 6.0501113 4.5058374 -0.22294143 -4.6755753 8.366 10.524128 3.5339384 3.3778937 -2.205578 6.998316 -2.2622461 8.4463825 1.5951247 7.877255 7.232854 -3.020828 -4.364461 -14.412948 -3.995247 4.8126254 -5.669675 -10.058885 -4.1204886 -2.8118727 3.698923 -4.623704 -0.84842545 7.797166 -0.5688828 0.638642 -3.614305 -0.21257544 10.6104965 -3.1947553 -3.9479868 -5.08179 1.2806082 -4.5357027 -3.7989507 -1.8360676 8.745497 -1.3668543 -1.0418202 -6.0793376 0.43606436 -4.3980017 5.6713624 4.909359 4.192295 1.0676285 1.9966345 8.984734 -2.6507432 -15.728079 -5.1307645 -0.72235876 -5.5327396 -3.5635881 -0.60561633 1.8779418 2.8850553 -4.331438 3.3253312 1.3183843 0.44552135 -1.0526435 0.8464209 6.1754556 7.0407743 -6.7830653 16.401669 5.657441 1.055644 -10.49091 -0.67377317 4.0789456 5.667285 -7.5186434 -4.2949023 -0.6387538 4.502611 -12.109796 0.1244679 -7.009458 3.541577 -4.999351 4.3783264 -4.863539 8.361874 -5.585385 1.7550792 -7.849825 -5.044089 3.8808994 2.608362 4.569743	ATP is an adenosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It is involved in the transportation of chemical energy during metabolic pathways. It has a role as a nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It is a conjugate acid of an ATP(3-).
168381	1.3841592 2.395415 1.6168175 -5.910299 3.1163793 -6.14023 -2.3515534 3.5604062 -5.136613 2.719289 6.066891 -7.827925 1.2191949 0.53117216 -1.3592205 -4.47525 -2.433828 2.7052019 -10.576561 0.73076093 -4.8487515 -5.8550315 0.46028355 -8.59282 -2.8805556 6.180133 0.0329413 8.950693 -4.0529065 -7.788025 -0.4238017 -6.7453756 -1.9064722 4.311207 5.433532 5.754989 -4.113311 13.306405 0.17796811 8.551812 -4.033451 -6.098194 -1.7673954 -1.9852126 -10.448567 0.745603 0.35577092 0.8844831 -0.09028904 3.8812492 7.2345 1.6061736 6.339189 2.568079 6.180636 -5.4343433 3.0261414 -1.4456736 -1.2095336 -3.3431652 -0.46701154 -8.974873 2.585123 9.023729 2.4078617 2.3518412 0.9973117 -0.846785 4.0057626 -3.4919505 -0.26702136 1.2883805 -5.8733726 4.7408166 -1.8147789 0.9233096 -4.3484435 3.480223 1.1096147 4.0996385 -5.0178447 -1.7866763 -1.4356378 5.68196 2.5592418 -1.37862 3.1628027 3.7541163 8.503986 -2.814333 -0.6291408 4.689373 4.625265 -0.35119382 -1.3760073 1.3985101 3.3599043 0.40058562 3.7523093 4.3793206 4.310867 1.9925388 -2.7535806 -1.3770056 -10.206019 2.9009635 0.071710646 -2.803693 3.3921256 9.189872 -5.8596845 2.1387734 -8.9882965 -1.3059392 2.7216146 3.9035985 0.35106328 3.9581056 4.3159943 5.829204 10.17673 0.37326807 -4.8478584 -0.86778146 1.9602462 -15.566266 9.029572 12.017333 0.94049966 6.0027394 9.496934 -5.9071794 -4.804437 3.4870396 5.1249332 0.37893242 3.1883292 1.6881617 13.375118 0.54999727 -6.3574367 1.5421427 -0.08057511 4.088848 10.925532 -12.140566 -1.5622716 8.3140135 -6.090695 1.1998725 2.8480265 -0.1801054 -10.286418 1.8581825 -4.234905 3.9091368 4.533525 8.247819 13.353208 -1.1119896 -8.736779 4.9809804 -4.4296627 -7.9301863 6.020532 -2.3953204 4.495969 9.396532 -3.3162024 7.055604 5.3477893 9.416142 -0.23441882 4.4944673 -0.81092334 0.003531769 14.2408695 4.718066 -9.597629 -11.618087 3.6246753 1.3073096 -5.0928664 -2.3631535 6.3817406 2.9344592 -7.1111555 3.2867756 3.354875 7.7077 6.940625 13.319013 -1.0372195 -1.8508688 -1.2146242 -0.018084228 1.5889524 6.9976335 3.9019265 0.787876 -6.594712 -1.3648096 2.6769686 2.3482943 2.7733917 -3.6324787 2.2020564 0.21354161 2.6014585 2.735121 -4.2234216 -0.7640077 2.655337 -5.8416834 -0.3717882 0.41051322 -5.702968 -0.792055 7.8681126 -2.0481603 -2.19287 6.183377 -5.1844683 3.5708737 -14.274216 0.011401281 -4.178653 1.1636693 -4.5365524 4.428238 4.2073865 3.6339993 -5.443532 -6.425872 4.1990595 1.7543099 10.244603 -0.72050047 -4.932678 0.7788956 -0.5677842 -0.049120523 2.8982098 -2.3524594 3.1597025 0.71077 0.8895479 0.30875257 -3.4772973 4.011126 4.6902237 2.7862563 -1.4647739 1.1318547 0.7423856 -1.2594736 6.236864 -4.1477265 -4.1832895 -4.4635253 3.8902953 -6.0852575 0.085341394 -4.7483387 6.704408 2.0597587 0.63054484 -5.61049 7.025538 -2.3647218 -5.278779 -2.2041512 5.0481076 5.72845 2.9572508 6.916101 -2.0135179 -3.4264562 3.3000383 -5.9087315 -4.6502337 -1.0389581 -2.6497843 -0.77474093 6.2776723 3.8137884 4.083494 -2.7673693 3.710819 1.2954216 10.453438 4.144756 5.722981 -2.9593694 3.130332 -9.53759 1.100166 2.9682755 4.897289 5.3266277	O-lauroyl-L-carnitine is an O-acyl-L-carnitine in which the acyl group is specified as lauroyl (dodecanoyl). It is an O-dodecanoylcarnitine, a dodecanoate ester and a saturated fatty acyl-L-carnitine.
91853135	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.083271 6.551408 0.10824731 -6.4861226 -11.610264 6.0927653 6.2101192 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366785 -15.0478115 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963479 -8.537881 3.5201423 -3.1664486 4.099534 11.65404 20.687265 1.236709 -7.127126 13.269584 4.091503 0.83428746 -13.337427 6.0249066 -2.0362947 1.4981016 -4.4986415 -0.0047173053 -1.0769062 9.9746685 -1.8856939 27.35718 9.783368 -4.093353 13.600583 3.2138393 20.03891 -0.41594744 -4.75175 13.490627 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.181104 -14.957154 4.747697 -0.7903867 -8.881934 -22.732826 13.487685 -0.31028917 2.82367 -13.293353 -9.887863 -8.037347 4.2487574 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266818 -0.31229553 6.4427857 -2.9663703 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958442 -0.95787597 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370844 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.157318 7.9028873 12.826271 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257681 0.5457123 7.1940475 -17.730225 22.747011 26.900911 5.0258827 5.823395 -4.662908 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.936076 28.84797 -11.631448 -9.880374 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.094295 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818712 7.862955 -3.9436045 35.48847 10.67499 -15.675986 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779518 1.0429624 1.383408 -4.3403482 3.0244102 -10.0503645 5.018941 -0.65269923 9.544186 6.772223 3.7284 8.288074 0.8703673 9.529584 3.0175488 1.7790236 3.1550963 3.2426007 0.31477743 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.6065607 0.8984368 -0.24386132 10.032387 2.6191208 -3.2796795 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291817 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754895 -1.3828734 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563262 5.1177063 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.5175903 0.6351233 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350575 -2.4357896 3.9907255 0.6903733 13.142957 -12.096896 -7.104081 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-D-GlcpNAc is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->3) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide.
7444	1.6004564 5.061829 -1.4352626 -1.9764026 1.2335207 -4.5964236 -4.833415 2.6992877 -0.4950446 2.200378 5.3267355 -5.351999 0.78995466 3.7488465 1.4336209 -1.1728464 0.16925538 -0.6739223 -5.600694 2.3497577 -2.9422712 -3.3903651 -0.45081282 -2.7518137 -1.0451185 -0.010616437 -1.0125574 3.1542008 -1.5409821 -3.3870215 -1.0665101 -0.80332464 1.8656852 2.2367978 0.22293513 3.8326836 -0.41350752 2.948452 0.66562283 0.9125978 -1.5736488 0.43317944 0.85636175 -1.6437457 -0.79281795 0.792013 4.4963226 -2.2608488 -1.0791368 0.7920527 3.857444 -1.392584 1.3761593 2.4265807 -0.4259331 -1.3424846 -0.116289034 -2.838077 -3.5303607 -0.18090078 0.55482614 0.08365686 0.10289548 -1.1986896 -0.8495814 1.440563 1.3512037 3.0077477 -1.0393589 1.2798185 1.3329797 -1.0174086 -0.30542174 0.0027947426 -1.3962481 -2.1493952 -1.9302857 2.551911 6.3663955 2.1546178 0.803174 -3.9951572 -0.5298681 0.5085494 0.2664693 -1.9716254 -0.3631375 0.38470566 2.6426847 -0.33167762 -1.3200889 -1.6228268 -0.30895555 0.774007 -0.49763775 1.4407897 2.2994726 -1.422101 -2.7904353 0.30970138 -1.7445002 -1.7937832 -2.3692539 -0.30277666 -0.010930918 -0.4288311 1.0708245 -4.0228033 3.104286 -0.00019711256 -4.467201 -1.0089732 -1.3518568 -0.8081588 3.170868 -1.3637307 -0.13403812 -0.2188714 0.5410236 3.1274214 2.5169444 -0.9629881 -3.7787857 -3.9995573 4.0601106 -2.5176945 3.6388001 2.6318889 -0.7591692 1.061367 0.7027002 -1.445228 -3.4935832 1.4562234 1.488247 1.9191878 0.6116863 -3.4153416 2.7864416 2.768394 1.5416147 -1.199152 -1.3589609 1.9665506 6.1637945 -2.3850145 -0.45182434 4.548687 -2.477014 0.1626344 3.8853319 -2.0762308 -5.207941 -1.4489774 -0.24830422 0.77993673 2.5387003 1.0112025 -0.5658937 -2.0143034 -1.2115889 -0.612298 -3.64613 -0.62255424 2.930983 -2.1888428 4.6993537 3.5958333 -2.791852 -3.0059144 1.1272259 0.24198467 4.0859356 -2.5755436 3.211775 -1.2441092 5.455909 1.9190598 -1.4306533 1.1334964 2.6093624 -0.25952744 -3.039619 -2.6015642 1.2525988 1.2989112 -4.1468854 1.6797526 0.2414938 0.1105624 4.0573797 0.92763895 -1.1766942 -1.5774503 -5.646682 -0.86751956 0.28146133 -1.4137118 -0.97809666 -1.240659 -2.0680346 -4.6771836 1.6124986 1.5607888 0.55084926 0.34216225 0.9622538 -2.3116543 3.719852 2.9533353 -2.3279185 4.6815495 -0.04625632 3.2592785 1.2912894 -0.65294814 -0.21029001 2.107289 -0.905633 -2.1553376 1.0098287 -4.487091 -4.0385966 -1.5214115 -2.619229 -1.0492022 6.540886 -3.9601445 1.1737355 -3.9680343 1.3022093 6.8532104 0.92188096 -0.73587465 -0.4994137 0.67094934 -2.105956 1.1738238 2.3661718 0.15383658 1.8592098 -3.5716393 -2.1681008 1.3265779 -0.15827751 -2.0437102 3.6549344 0.47833163 -2.4801154 2.396403 -0.4167821 4.3986254 3.8951945 -1.5963854 -3.3267972 -0.71738 2.1836653 -3.2847617 0.6969844 -5.2773647 1.3902348 -1.5051686 -1.0691106 2.7386358 -2.9505987 -0.81026495 -0.55446064 1.5528581 0.3201501 3.2487779 1.400928 1.0247575 2.7876384 3.9709146 5.8324275 -3.37654 4.5568943 1.7207677 1.660896 -0.23707059 -3.9069533 -3.773316 -2.118165 2.985595 2.4830894 -2.33303 1.8464683 -0.07614386 1.2520157 -0.92096424 3.1042836 1.4598256 2.640737 -3.0074103 2.750662 -1.7433139 0.12941304 0.44676483 -0.30568212 1.3911602	5-nitro-o-toluidine is a C-nitro compound in which the nitro compound is meta to the amino group and para to the methyl group of o-toluidine. It derives from an o-toluidine.
5460544	1.0534954 1.5403395 0.4422435 -3.1837726 -1.7401153 -4.1875596 -0.28194892 2.4937649 -1.2659845 1.2051961 1.7826111 -3.3486245 -0.2073549 -1.715708 -2.6145499 -3.2242324 -1.6581945 -0.48952115 -2.7014966 1.3421893 -4.3056216 -3.7866578 -2.8251586 -3.3941197 -0.87338334 2.3252285 1.4230536 1.1399703 -1.2871529 -3.9066358 -1.8280716 -3.482258 1.0092766 2.5310237 2.0349667 1.0944407 -0.58302194 2.8222568 0.25402334 5.4424286 -1.9866378 -1.310764 0.36114904 -0.21162592 -3.3989537 1.6665523 -0.71931005 0.5612023 -2.3944836 1.0755773 3.4951975 0.26501274 1.2174109 2.7081757 2.1751077 0.17198232 1.8000147 -1.4747076 -1.1191021 -0.38469523 -0.033702582 -1.7436894 1.5017631 1.8975055 -1.5014683 1.8190295 1.9135479 0.35179043 0.8994558 -0.31027073 1.7731134 2.580739 -3.335867 -1.2551215 -3.3823419 -0.77379334 -1.5001891 -0.4196488 -0.5916512 2.0382266 -2.500412 -3.4795206 -1.074103 0.6742242 1.56302 -1.2574961 -0.3740927 3.664352 -0.02302596 0.825633 -1.1504955 1.5346291 -1.0697316 1.2722567 -1.8333119 1.242928 1.0121406 -0.83920133 -1.4114077 0.122943446 2.0634604 0.21206294 -1.7575215 -2.1715732 -2.6271067 -0.7561306 -0.09775374 -1.327044 0.051809985 1.0699368 -1.318645 -0.9425251 -2.7423112 0.5002909 1.4744554 -0.3382874 2.5462697 -0.21898583 2.0181751 1.984517 2.7591174 -1.224089 -2.7459383 -1.0167192 -0.29956532 -2.0056133 2.8730447 3.8460672 0.060499616 -0.4737844 3.9136019 -0.6614243 -1.966589 1.1240199 2.350045 0.5529948 0.35585672 -0.42848587 5.8179913 -0.85982823 -0.14837804 -0.014732495 0.58063936 3.581026 4.0926714 -3.7452564 -0.43787926 2.4797466 -0.5935665 0.9519932 0.61412585 0.42658046 -3.5314085 -0.8166307 0.25906226 0.6491236 3.7849813 1.7174258 2.0549674 -0.09948284 -4.3457456 1.3192804 -0.49847913 -3.237571 0.9045311 -4.604858 3.175817 1.690561 -2.2222476 1.4506428 -0.16616951 1.7617123 0.5625125 0.3508477 0.41114503 -1.2565862 4.2122636 2.4053802 -1.1313108 -4.99717 3.631897 -0.3884514 -2.733215 0.7115645 1.9167893 0.4018221 -2.1111112 0.7588083 1.5431013 2.6568427 3.6144702 4.391863 0.40776712 -1.1043123 -3.4349751 1.0904781 1.0729402 1.8619199 0.19719136 -1.96084 -4.143235 -0.7526039 1.4316524 2.578793 -0.058568038 -1.1424302 1.9472924 1.0131643 2.1340117 2.0045722 -0.59058 -0.10999689 -0.5575418 -0.53693515 2.0203767 -0.36760092 -3.164852 -1.4779954 1.7975117 0.8880576 -0.27339593 1.1581715 -2.566983 2.060636 -5.3861537 -0.52991676 -0.51399755 0.23847988 -3.4305542 1.2140363 -0.36307877 2.2153547 -2.7584345 -1.9953237 1.897941 0.25698936 3.4192128 -1.4174786 0.3198234 -0.0025689155 2.2187567 -0.006818831 -0.97352326 -0.8369785 1.5099635 -2.1417406 -0.2642173 1.2625762 -1.5563216 0.37973124 3.418748 1.4130207 -1.2430829 1.7962611 -1.1562787 0.69897515 3.4497364 -2.8683486 0.6926816 -1.1660751 1.2780143 -2.7197 0.9212862 -0.20804918 0.940029 1.4891155 0.95727867 0.44293812 3.003289 -1.7375745 -2.030628 1.024525 4.1454334 3.4329221 2.6809838 0.15604682 1.7072023 -0.48722768 -2.047739 -1.3667626 -2.5687625 -0.80480623 -1.2489668 -1.2499027 3.2529435 -0.9319126 0.7910573 -0.25191814 1.77096 -0.6386609 6.4262104 0.7788039 2.3171256 -1.7773166 -0.8280636 -3.3392942 -0.0772095 0.69264233 3.3386455 1.5869095	L-glutamate(2-) is an L-alpha-amino acid anion that is the dianion obtained by the deprotonation of the both the carboxy groups of L-glutamic acid. It is a glutamate(2-) and a L-alpha-amino acid anion. It is a conjugate base of a L-glutamate(1-). It is an enantiomer of a D-glutamate(2-).
4928	-1.1277113 4.9713635 -2.3028646 -5.1405363 -0.40779564 -1.2860897 -4.037959 0.45987785 -1.7679312 1.2867891 7.199096 -7.270147 0.9798391 7.550958 1.4483013 -2.9402578 -1.8088878 -1.6883146 -8.546936 3.6582658 -5.137255 -2.065144 -1.2291951 -3.3558693 -5.948601 -0.39173615 0.353283 6.396344 -0.85664797 -2.333161 3.9722326 -0.048090328 -0.93467104 6.8751473 5.1072464 4.6011076 0.43436143 0.6049589 0.86409736 -1.7948074 1.6637982 1.0074353 -5.3654547 -3.3954937 -2.5359192 -3.9679265 5.2643447 -2.429131 2.7777543 5.6076045 4.1965623 0.36739802 2.5271974 3.1479902 2.8706217 0.12107642 2.3308916 0.2434255 -3.4315062 -2.4919736 -0.55035883 -3.2245374 3.1136513 5.01994 -1.4575908 -2.147564 3.1092086 3.0028262 -1.0343277 1.2722468 -0.8067943 1.2682345 -7.9213037 -1.1079578 -2.923124 2.3448234 -5.0795937 4.59657 4.146825 5.6815753 -2.189377 -0.70993304 0.07912755 2.6248758 -0.1513422 -1.5573986 -1.5815897 -0.57296824 7.342396 -2.7772968 -5.327863 -3.8819628 0.36466634 0.9410901 1.1877723 4.442651 0.5088323 2.5674686 0.21491495 2.9549487 0.6303313 -3.642014 -2.9391627 -0.6065973 -0.19375467 -0.9669455 -1.7439867 -0.41090226 -1.305693 3.7655668 -5.3415093 -4.812196 -6.591264 -2.4316723 3.5294518 -2.3299186 1.6190383 4.6099496 0.5031298 4.6618776 4.223117 -0.7534693 -3.5810745 0.45702428 5.5239096 -4.3954277 11.280029 3.7125232 -3.3099813 2.9112675 5.2557225 -1.3184835 -8.254521 3.0963666 3.637568 -0.16829339 -2.0993974 -0.4117164 6.6996856 2.9865627 -3.7106035 -3.7385366 -4.4467964 3.1756911 2.0592127 -6.546214 -3.357158 3.0582037 -7.059212 0.055723518 2.3924613 -1.1317948 -9.382576 4.2977514 -0.35179546 -2.7640355 1.6913698 2.088947 2.1734595 -5.7495084 -0.64036566 -1.1996412 -5.4846587 -3.6217108 2.7379568 -2.214849 4.558363 4.6823735 -0.31844178 -1.1524549 -0.10001518 0.3171031 2.6162868 -0.4283609 -0.0075557977 -3.2310352 3.2378078 3.4695828 -3.31717 -3.457304 1.6583854 -0.27689496 1.4496069 1.1547987 4.0650196 0.099960655 -1.2754515 4.446103 0.77695626 1.8313999 3.8769693 0.9189446 -1.6402359 -3.7788842 1.0077229 -2.4410229 -2.0878193 -1.7474576 2.6420503 -0.72456974 3.3754997 -1.6018833 2.0990078 3.9780014 -1.7702893 2.2193434 -1.0257382 0.28402734 4.9856997 0.3269871 -1.1302916 1.8637813 2.1451006 4.8019533 -0.09077648 5.5780134 1.078451 4.2757254 -1.7249398 1.3199553 1.4421282 -8.985055 -3.8104696 0.11590955 -6.012405 0.8571795 4.412663 -4.133317 0.7794367 0.8020443 -1.3245811 4.856437 -1.5190167 -5.360623 3.3291118 2.261882 1.6497078 0.023189567 2.9866889 1.122227 0.20027027 -0.34489912 1.5987122 -2.7409587 1.5866553 1.9669119 1.2219517 -0.37781104 -0.38892043 0.5196105 1.0986258 1.4933046 6.0496674 1.2163768 -3.2619357 -0.96682006 1.8021293 -0.87793136 1.1664374 -0.53706896 0.18319629 -0.2716307 -4.970603 4.5259085 -0.63480294 3.6957035 -0.9990996 2.0877502 2.5122042 2.3415937 0.7099531 -2.105329 1.5649189 1.6883206 8.089889 -4.990186 5.8281207 1.3375529 2.5573614 -0.45122594 -3.9551141 -1.5491534 -1.1807277 6.174451 5.7002683 0.5578987 0.64615405 -0.29513094 1.4020102 -4.099896 2.1851494 0.2356593 3.809332 -7.0521765 -1.4685279 -4.921911 -2.7743087 3.3362088 -2.4648633 0.06279522	Prometon is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which the one of the hydrogens of each amino group is substituted by an isopropyl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine. It derives from a 6-methoxy-1,3,5-triazine-2,4-diamine.
13948284	-0.81101716 2.1440668 -0.21113826 -1.2932904 -0.35565186 -3.4892542 -2.8881528 1.3330976 -1.2572031 1.7981906 3.1015139 -2.4845407 0.7676853 1.8346565 1.5962216 -1.822193 0.8799456 0.08284198 -4.039104 2.1264522 -1.9317338 -0.6773255 -0.7357054 -3.1303136 0.43756694 -0.54883975 -1.0789121 2.5602143 -1.460406 -3.3387008 -1.2929606 -2.1946936 1.5418124 1.7536521 0.08354364 1.4661136 0.97426516 2.0245447 1.4739579 1.3324903 -1.9705117 1.2038484 -0.036907583 -1.4121265 -0.328437 -0.86469066 3.8284838 -2.8004613 -2.3479857 0.0644345 5.5064588 -0.47421804 2.086254 2.6296203 0.31000572 -0.5378076 -1.9130149 -2.5828438 -2.5553563 -0.0021725893 0.5035989 -0.6630957 -1.2019417 0.029584434 -0.48010105 1.9507202 0.033769727 -0.27742746 -1.0003253 1.8591614 0.9472754 1.0092665 -2.1678934 -0.30567324 -3.2057104 -0.9514886 -2.758566 0.29854083 2.6132367 3.5496693 1.1214403 -2.5002632 -0.73066634 0.7052694 -1.4890769 -1.6792715 -0.12250354 0.07470828 2.1111312 1.2951669 -1.4176111 -2.9655855 -1.1263864 1.1827819 -0.060728118 0.14996745 2.0534232 -1.2176555 -3.617533 -0.09225416 0.39582357 -1.6081847 -2.3399863 -0.529793 0.33871967 0.115849525 0.78792167 -2.6764565 0.88765395 1.388561 -0.9315216 -0.97854275 -1.4993227 -1.2659948 3.4418514 -0.4158707 2.2157664 -0.44375777 0.84172773 1.9971597 1.8524425 -2.8163846 -1.6047256 -1.3024831 3.4123352 -2.4311287 3.1110346 2.405216 0.708545 0.7641088 1.925533 0.1525667 -3.381345 0.60445267 1.9461905 1.6643622 -0.6465471 -3.2792816 1.0252843 1.855261 -1.2254704 -0.012397975 1.014938 1.1903212 5.098318 -2.5706139 -0.6516261 1.1730974 -2.2053313 0.66933936 3.1534326 -2.5771904 -4.641121 0.043280408 0.6121047 0.6355138 1.2084987 -0.6148597 -0.21424305 -1.5060021 -0.45973572 0.054358583 -0.5886538 -0.28356075 3.275875 -3.1136012 4.820358 1.8535956 -2.1111362 -1.6210191 -0.2908904 -0.9255063 3.229414 -0.76812947 2.2098374 -1.6481179 2.622575 0.31269947 -1.5797768 -1.3712097 3.5225604 0.76369137 -2.070282 -1.9926609 0.83980083 -0.3861103 -5.4589343 1.7154964 0.33246386 0.5636489 5.1693387 -0.2991242 -0.82296634 -0.013074338 -3.9769423 -1.2731178 2.5330043 0.12328535 0.33017993 -1.3458478 -0.8679412 -4.443884 1.0491832 2.4264498 0.19351412 -0.090405494 1.3637246 -0.6994482 3.862011 2.4559484 -2.3521702 4.115558 0.7967503 0.4422985 3.4109075 0.81338096 -2.6618905 2.1393454 1.034439 -0.9555473 2.0219343 -3.7621045 -3.2377448 -1.5762581 -3.3786879 0.1419381 3.437996 -2.0097094 0.8012509 -0.96179897 0.76904386 5.9304314 0.27796018 -0.9707279 -0.57615465 0.2748728 -2.075675 -0.5425582 0.35486758 -0.22455859 1.8995633 -3.179065 -1.6528772 0.063855134 -1.138478 -2.2239559 3.0265594 1.0383674 -3.040501 1.4420251 0.7860264 3.8412256 3.3905237 0.61031413 -2.2502706 0.94426525 1.8586988 -2.6161444 1.5800166 -3.579831 -0.18126917 -1.3090702 -2.3977668 -0.20530184 -3.1266644 -1.0246319 -0.93626785 1.8381158 1.331121 1.3120005 1.539808 -0.7399767 2.1281502 7.0204067 5.124682 -3.044564 3.224903 4.1505346 -0.4652198 -0.14709705 -3.9007843 -4.289981 -4.193712 2.5073807 2.637919 -1.5785477 2.1525667 -0.30282345 1.0047156 -0.03821425 3.740936 1.6299026 2.9438128 -1.7138698 1.4552532 -2.2824976 -0.34121525 0.9367866 2.6887822 2.3878999	3-diazoniobenzoate is the aromatic diazonium ion that is diazotised 3-aminobenzoic acid. It has a role as a hapten. It derives from a benzoate.
11788113	0.37761474 24.669178 8.190718 0.38828623 6.9848304 -48.0466 5.135124 4.705903 25.599972 10.510182 0.30922952 -15.573577 -20.985228 17.796799 9.249471 -5.7467 11.740404 -12.990353 -58.847893 28.212313 -17.531322 -33.185986 -26.423939 -15.85435 -25.72511 11.27223 2.3862925 17.690577 0.33368623 -13.748873 2.641037 -1.5905832 7.5838647 22.824211 43.333088 -0.5476948 -10.696105 28.957767 0.891343 0.16552857 -27.045572 5.02847 -8.212316 -0.7036778 -15.074038 1.3898191 -1.5391783 13.960354 -2.959801 43.0632 19.124098 -6.183737 21.493729 4.1679287 35.420216 -3.4011161 -8.396472 16.755632 -11.756887 -9.542508 7.899104 -19.285707 6.5329585 20.531197 -11.388501 -0.5926569 6.834049 8.401084 0.3340981 -15.120947 2.1156898 12.79703 -25.372047 13.929387 1.7940435 -10.104626 -36.77485 28.656137 -2.3178499 7.259518 -19.749636 -17.440207 -10.577716 7.224916 8.087166 -3.642766 23.721478 8.994374 22.09725 -10.6384735 -3.2951994 -0.33367288 1.2490219 4.203313 -6.49074 -11.163017 22.45101 1.7475916 6.828154 -2.961683 25.353674 5.944207 -30.414946 -1.1745098 15.9825115 7.6448617 4.925027 3.0763738 7.4557905 16.334703 -18.40769 13.303377 4.0765734 -3.135359 34.273045 -19.541424 -8.916258 8.09326 24.846333 19.30867 26.45984 7.3416424 -36.87454 -5.596762 11.688722 -48.298744 39.882355 20.995079 -25.570034 22.451595 6.971062 3.8967957 -25.510603 35.845665 52.632385 8.384686 17.729095 -5.228458 36.201504 29.417336 -18.057997 1.4410416 8.162523 10.579789 53.03137 -19.307573 -19.1782 43.800877 -33.344486 8.786543 26.504885 10.597338 -23.475973 6.4517965 -6.4958014 19.752695 45.186234 28.204935 45.913506 -11.195824 -39.53952 2.2949607 -25.466684 -1.7887913 16.034163 -8.147712 65.2741 17.532415 -23.209255 0.41358104 21.279919 27.34732 18.691618 -8.757127 -6.512616 0.31337294 34.005276 24.69786 -7.387846 -6.433421 -22.917582 4.476688 -21.43658 -3.1440191 10.05485 -5.330154 11.921697 -20.49831 8.686886 -2.5163114 17.22047 18.99641 4.8600636 11.545799 -1.4450411 19.38534 3.355125 3.6891124 1.6483318 3.6432054 -5.3494096 -6.2097187 17.720478 30.171553 15.751775 -2.4777796 -7.851317 1.9486662 -0.11665267 21.694677 3.8642685 -5.395346 -17.072481 -9.949512 -11.574676 18.612518 -7.287355 4.104569 16.97998 -14.626681 -8.503497 -6.589772 -1.0331817 21.787146 -15.956005 -25.701246 -26.420277 3.2285788 10.40007 9.226497 1.197577 8.871637 2.2724912 4.3063874 -6.6469245 3.1832175 32.985317 -2.1911716 -27.817366 -11.648398 -6.08139 -5.5121145 -0.50764495 -4.588316 22.629623 3.9779382 1.0313712 -18.307322 -3.1540089 -2.6276147 8.929491 6.6290746 -10.849418 14.564425 14.870112 21.50587 -1.3755834 -41.500645 -15.623567 8.25016 -16.158508 -13.71029 5.455282 -5.0719433 13.146991 -10.987818 18.90894 7.871321 19.524536 -5.4575186 -1.6698914 5.351313 6.563839 -6.6292295 36.10748 36.386387 -4.7111096 -24.030218 15.023142 12.335585 8.355289 -14.788799 -3.3556452 -4.087118 23.918158 -22.390621 -9.377979 -11.702804 24.681822 5.1728854 10.263647 -15.577154 37.605305 -4.190954 11.4896145 -31.540451 -7.2207007 -5.867055 19.151567 11.799949	[6-O-(2-aminoethylphosphono)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a tetrasaccharide derivative, a myo-inositol monophosphate derivative and an oligosaccharide phosphate. It derives from a myo-inositol.
188653	2.089124 3.6255436 -1.5081271 -3.3709729 -3.0591078 -2.1442916 -4.6310277 0.2518963 0.11207813 3.5718923 5.9865627 -3.785142 0.27543494 7.0542655 2.8278322 -1.9020562 6.011061 -1.7096395 -7.886 3.4620156 -2.9965687 -4.6886387 -4.029294 -1.6696725 -4.3267784 -0.32379857 -0.73593616 8.77129 -0.83548355 -5.762591 1.6682025 -0.53422093 -1.0529494 3.802312 5.9045253 2.1860921 1.2358493 3.3318405 -2.4847248 -0.5739064 -2.5255039 3.4891102 7.435936 -4.7563825 -2.8752825 -2.9468489 3.4179533 -1.273839 -0.82038355 3.5006917 5.8196597 -3.1499496 2.7804635 1.3661665 -0.15855354 2.7086134 -0.9234222 0.027409911 -3.5237718 -0.55577815 2.0782924 -3.4590552 -0.8973942 7.9644184 -3.190393 0.044814393 0.9096283 1.9450197 0.30269432 -0.38254267 -3.5970592 2.7472804 -4.8483047 -1.4451234 1.0375875 0.11290224 -2.9510252 7.2990546 4.3368287 6.3463616 -0.6276385 0.21176146 1.8753365 4.235915 -0.6609564 -3.0431905 2.3117208 -3.4647994 9.411546 -3.3240805 -0.01872592 -2.3691542 -1.8977726 0.7525591 -0.7521273 4.2970023 -0.75017774 2.5618296 -5.34695 -0.6783779 -0.76421916 -6.9189143 -3.781298 -0.4152168 4.270022 2.276542 -0.92420477 -7.0396066 -1.2716606 4.237151 -2.7674706 -0.2711506 -1.9800719 -2.896332 5.6439776 -3.421207 2.0218992 0.6920702 1.6582159 5.7398467 0.7363478 2.5466182 -2.733113 0.13795751 6.51276 -9.431478 5.9124775 3.2175932 0.3534733 3.9496706 4.3977084 0.6403045 -8.421441 3.3290088 5.9585533 2.860842 0.33564666 0.052494675 5.930846 5.7577 -2.9200482 -0.20216163 -2.0059955 2.524418 4.9460006 -8.076475 -4.0557046 3.5219548 -4.7695017 -0.15773243 0.8820403 -2.5826576 -8.419538 3.0115302 1.0854259 -0.9543573 1.8402649 3.8226266 3.5621624 -6.193256 -2.8599617 -0.78352404 -4.300895 -2.631591 -1.7794929 -0.19979183 9.263786 4.2293854 -4.748089 -1.3710287 0.47008312 2.6711533 2.522416 0.02203641 -0.8063042 -4.1786237 2.2724266 4.3794847 -3.9798605 -1.2815228 1.2611928 1.9028833 -5.006778 0.28562516 3.3578637 1.3746834 -5.727441 3.6133575 -0.9890219 1.5021614 5.4628496 1.4958439 -0.20444544 -4.320388 1.7672697 -2.1784525 3.2908807 -0.981213 1.473964 1.9169946 1.503198 -1.5164888 1.4276826 5.316036 1.258649 1.5049926 3.1684406 -2.4852767 3.6533632 3.059949 0.014964446 0.57380116 -2.0829027 -2.2442741 1.7146041 1.6051948 -0.8422408 1.6382968 0.7866004 0.58060074 3.1641278 -5.4707336 -4.535114 -0.80190885 -5.486555 -2.123276 1.7660503 0.5415223 1.1613878 2.0169206 2.1870432 5.492669 1.9098291 -2.7444568 0.23290306 0.4436109 -0.03381537 0.82997763 -1.6451339 -4.195715 -1.0890297 -1.4066182 -2.929152 0.6861567 -2.248107 -2.6756873 0.8426963 1.4120188 -4.744259 -1.006235 0.54716593 2.4436128 2.3464866 -0.89731836 -0.8703613 2.2216012 2.0229511 -3.0498705 0.6903906 -2.804436 -3.91208 0.77446675 -4.9776154 1.8444034 -3.779815 -2.9474385 -0.41346252 0.2253416 1.2831078 1.0393412 1.0540439 -1.6553445 -1.0749902 6.183425 7.6458697 -2.7462947 1.6557369 3.6335647 -1.2225807 -2.3336585 -6.710168 -4.1133747 -4.158612 5.507899 2.2860506 -3.320635 -3.3061147 0.31797862 5.6911535 1.8841767 3.1554413 0.5120906 8.636286 -1.4851291 -0.7837122 -7.3461394 -0.2545814 -0.18733394 -0.65608156 4.1403775	1-methyl-2-[(2-methylbenzyl)oxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane is an oxabicycloalkane that is 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol in which the hydroxy group is substituted by a (2-methylphenyl)methoxy group. It is an oxabicycloalkane, an ether and a cineole.
5257909	-1.2063829 2.575945 -2.092428 -2.8153958 1.1012741 -3.6232877 -6.1826806 0.120212875 -0.79280174 -2.107945 5.0390134 -3.7872484 -1.5303117 1.7124417 0.7913902 0.3634239 1.4454288 -0.4642436 -9.240445 3.8244858 -5.092078 -3.9429538 0.9453272 -4.2139854 -0.20230877 1.5303495 -0.9452546 5.493184 0.33383304 -3.3508182 -2.751746 -3.9714706 5.6251945 5.171338 -0.6996312 5.333145 1.4190239 2.7382514 0.42513564 0.6228429 -4.1398067 -1.5753789 0.9274205 -4.881486 -0.62781644 -1.5706257 4.6805778 -5.8807817 -0.79977167 2.4012396 3.7868068 0.81078374 6.433035 3.1971025 2.8698149 3.7784793 -3.092688 -2.068944 -4.6872606 -0.9721197 0.50793636 0.65261555 0.11595515 3.5287328 -1.100087 0.66551566 2.430001 2.5947301 -0.18837452 2.4073129 2.8622274 4.696504 -0.5573914 -1.980302 -2.6915982 -0.91240025 -0.7817249 3.6013277 6.1526923 5.159554 1.5648358 -3.7847295 -1.0174389 -1.4859431 0.03650102 -1.249756 -1.7092129 2.7132356 5.71626 0.44016808 -1.4543504 -2.528332 0.35741413 2.436099 0.030278742 3.6140385 -1.599525 1.6656874 -3.8533795 0.6653119 2.9868212 -2.3079562 -5.346956 -3.031809 -0.22057167 0.39083356 -0.6072576 -1.9540595 0.9027013 1.8276777 -1.1979777 -4.0014453 -2.8226826 -1.5721833 2.5855932 -1.7669897 2.091402 1.27374 -1.6899145 2.1246736 3.9997776 -5.1759686 -3.8865914 -1.5235946 1.995737 -2.992684 3.508393 2.2998326 -0.20484348 0.394957 2.2141178 -2.4463708 -5.691753 4.746815 5.3387923 3.8410807 0.37867406 -1.4594034 4.0872545 1.8972573 0.016510397 -0.94627154 -0.83285785 0.1493005 4.2934823 -8.363204 -2.000979 3.2303944 -3.499818 0.18745348 3.5773957 -0.7747914 -4.922334 -0.75980175 1.679573 0.89898694 6.451019 -0.49366668 -1.8257976 -2.8107803 -2.0351853 -0.38944325 -4.0068574 -2.2414727 2.0467043 -5.2303143 7.6942697 3.28737 -3.7809331 -0.4252637 -1.6674104 0.3150009 5.597979 -2.4945202 2.9662757 -3.2175927 2.1764143 -2.080618 -1.9339517 -0.544698 3.210908 1.9076012 -3.328521 -2.066343 4.1556544 0.8712617 -4.7040815 3.6049488 -0.765292 0.94454694 5.890802 1.7027357 -0.24216008 -0.7296307 -4.5941 -1.6961704 1.9566599 -2.6181197 -1.9489639 -2.6218235 0.68123865 -4.948474 3.1703036 1.8924819 -0.0066093877 0.29606104 -2.6016104 -0.09572682 2.2410254 0.064876914 -4.823304 4.2802267 2.8026896 -0.20811686 4.3849854 -0.87600595 -3.0359821 -1.3451433 -2.2073092 1.0464356 4.2817883 -5.0555654 -4.487442 -0.54415464 -2.9042037 -1.0926588 3.6691794 -6.030353 0.75393873 -2.8013768 3.5030453 5.292628 1.1912961 -0.7022456 -0.87070405 1.2433834 2.6998577 0.21058188 -2.0959473 3.5167108 0.95901954 -4.1802354 -0.6713617 2.6411502 -1.0288556 -1.5379642 4.1579657 2.2241645 -3.5059516 -0.6054751 1.5981896 2.9966938 2.2082772 -2.136896 -4.4459276 -2.5271883 3.1905506 -0.73770964 1.6456004 -4.2408137 1.4762155 -1.1139811 -0.69023323 2.8623607 -3.93733 -0.82768804 -2.2368605 -0.10671462 1.0572132 1.3664681 1.3735721 -2.868148 2.9675682 5.73429 8.1286125 -3.753996 1.196854 2.6886566 -3.0176597 -0.10156554 -6.595172 -4.0205417 -3.4244146 2.1074562 2.2729506 1.0532199 3.4511163 -1.5235673 2.3275583 -2.4893928 3.2252724 3.5505376 2.2826078 -4.7132063 4.274471 -0.15567267 0.567299 3.8154263 1.1181682 2.085778	(2,4,5-trichlorophenoxy)acetate is a chlorophenoxyacetate anion obtained by deprotonation of the carboxy group of (2,4,5-trichlorophenoxy)acetic acid. It is a conjugate base of a (2,4,5-trichlorophenoxy)acetic acid.
86289249	3.5717402 5.5281997 1.2272549 -5.3203278 3.1278105 -5.429737 -0.73060554 6.474768 -3.9311528 4.4093194 6.8426175 -8.426451 0.4456063 -1.8368536 -1.810714 -3.36693 -0.33259502 4.681495 -10.627754 2.0252597 -6.5531945 -5.925239 -2.730266 -11.603356 -4.404958 7.0034757 0.19019145 9.671407 -6.654608 -4.7470703 -0.7137221 -2.651732 0.2579342 5.68107 6.6076555 6.4095535 -3.4935584 14.527099 -3.6870964 5.715924 -4.3607373 -5.728904 -1.1048647 -3.1489453 -10.144332 0.33739883 0.051943988 0.4569997 -0.9050553 5.144898 7.418319 2.4216292 5.253323 5.228423 5.761944 -6.6993737 0.68482524 -2.002405 -1.5160024 -4.2065525 -1.5713764 -9.969232 2.8026583 12.958771 4.9765387 1.0536474 -1.2807344 -1.8614495 4.4413943 -0.1585091 -0.02426283 0.043298095 -5.6381726 6.732665 -0.7011092 1.4116452 -3.1605663 6.638825 0.9607278 1.7991426 -5.493545 -3.196977 -0.20981526 4.283112 0.09365116 -0.9728173 5.0199275 3.7895017 13.519469 -5.379645 0.4086472 5.3330703 5.8758206 -0.6473179 -0.7074742 0.18257532 4.558642 -2.1594665 6.594244 6.688378 6.542937 5.1179256 -6.1872168 -2.639422 -8.758077 3.005008 2.044371 -0.5638778 4.1623974 11.104793 -6.134905 3.59756 -8.054911 -0.43178982 3.2134597 -1.1895627 -1.3218175 2.1207929 4.455399 8.909392 11.170848 3.1916478 -11.171657 -0.43984878 3.4632466 -14.167958 9.441239 10.049659 1.3143022 7.6344013 11.63023 -5.5022035 -5.5705976 7.4661856 9.167422 -1.3456333 6.7236247 3.1541712 13.966849 1.6413733 -5.722636 1.92628 -1.1606913 4.4758368 11.61706 -15.49883 -5.3098545 12.939799 -8.438238 3.0838315 5.274419 1.3976276 -6.5410213 0.91860884 -5.3672624 5.4932313 7.8954945 11.6968 14.480766 -1.3942034 -9.8332615 1.9601319 -8.842423 -6.4273877 6.709253 -0.65699816 8.37414 7.6380215 -6.304785 6.187291 5.821637 9.237456 1.4782443 -0.5517366 -2.852948 -1.9836287 14.905247 5.033259 -8.8853655 -10.574673 0.75402623 1.6241221 -5.175902 0.06992185 7.929719 4.766896 -0.17233975 0.26921344 3.3967435 6.3867064 3.3335528 11.914183 -0.9602071 -1.6892745 -1.2995178 1.9696969 1.563307 5.467371 1.2650417 0.44941133 -9.770471 -2.3938456 4.891044 4.285003 3.618998 -4.714234 -0.31752712 1.8466034 0.46465868 4.1127896 -3.6843567 -1.8070849 4.0936007 -8.424798 0.32015347 -0.5362265 -7.207373 0.2366563 9.484956 -2.411311 -4.483037 5.257675 -5.007109 4.784422 -15.612188 0.5774958 -4.386881 0.3476477 -5.8484488 4.6815977 0.6070671 2.8692331 -5.8942604 -3.6255229 -0.9196075 0.44944745 10.78715 -0.7888738 -4.740547 0.44151896 0.31846458 -1.436801 2.6597614 -1.8959936 4.7229943 1.5963964 1.8997304 -2.2383342 -1.7241261 5.4347835 5.1062655 -0.879029 -0.57494414 0.13474226 0.045835346 -1.9070263 3.2930684 -8.592433 -5.42843 -3.1943202 1.0560644 -5.64742 -0.12086305 -4.1915717 7.444182 -1.3443195 1.3042891 -6.9639583 4.68284 -4.70706 -4.155426 -1.7748644 3.654673 -1.2118592 4.3141108 11.413612 -5.243642 -8.291273 5.5853033 -2.068029 -2.6093535 -3.4785836 -5.242807 -3.0340095 7.423903 0.83610135 3.5212898 -1.4451522 5.8402896 3.598886 6.8877964 0.43546697 5.9211464 -0.83906835 4.312494 -6.7690578 2.8289793 1.8771356 4.860348 7.041767	1-pentadecylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as pentadecyl It is a conjugate acid of a 1-pentadecylglycerone 3-phosphate(2-).
132472359	0.98139316 1.733866 -1.7234589 0.15823217 -0.19424774 0.42106414 -0.7868444 0.6468547 -3.9700422 4.5249352 4.2494907 -3.2431612 1.557048 0.6976739 0.5618873 -2.5070944 1.218839 -1.7734109 -5.299086 2.8617868 -3.3479626 -2.3857625 -2.1369667 -2.0473492 -3.0133526 1.3410197 -0.99082345 2.5272853 -0.2886371 -5.2013025 -0.5819602 0.011970178 -2.3781369 4.0928235 3.2248461 0.7562642 -0.36105144 4.1894765 1.1627967 0.2525639 -1.2226343 0.43147418 -2.3522122 -2.273627 -1.8235847 0.8000813 1.385351 -2.2646172 -0.59900427 0.98015153 4.5203533 -1.3635036 1.6304089 2.3101416 2.841049 -0.35697258 1.0846218 -2.221051 -2.4923842 -1.5985696 0.7871239 -2.3129036 2.5800233 5.40997 -0.2883821 2.3676012 1.2338678 -1.3043493 0.5870379 1.1064992 -0.74142957 -0.16974878 -5.638134 1.4409248 -0.9664621 -0.36516452 -0.5748992 0.22757787 2.460555 0.45773488 -0.46808338 0.31576255 -1.1415527 2.8313096 0.7908735 -1.7514484 3.2443702 0.88127553 4.38541 0.054711938 -0.44531447 1.5746735 0.049245384 0.1435307 -1.546784 1.4825697 2.863593 -1.6610252 4.2526555 1.008273 2.0662496 -0.030646175 -0.889932 0.61693615 -2.7490015 1.1050034 2.0537333 -0.26087165 -1.276518 5.3969903 -4.074591 0.55492747 -4.3708534 -1.4246113 -0.27403417 0.7004827 -0.5407415 2.6032586 0.37951365 1.809453 3.0147836 -0.66425717 -1.8469236 -0.3776753 1.4378549 -4.410838 5.0645623 3.4753573 1.4615717 4.5925393 5.5293474 -1.8989407 -5.0357957 4.384391 1.9771867 0.11111967 2.1539881 0.17676501 4.563629 0.9181992 -2.1175613 1.4553761 -1.7018566 0.4978063 2.6607227 -5.107309 -0.7112798 3.0701075 -2.4005015 1.0897636 -0.632294 -1.2825147 -3.9619904 1.6056744 -0.29566073 -1.4068391 2.7316551 3.082725 3.0452604 -1.2907403 -2.4757965 0.18185842 -4.106079 -0.7745199 1.9793682 -1.2378906 3.9876356 3.8324459 -4.439978 1.1448995 2.267773 4.0777965 1.9061663 2.5890057 -0.13328755 -2.648256 6.4318976 3.3514826 -2.588017 -2.5755541 0.65549314 2.420157 -2.169048 -0.22622564 2.0913367 0.85527253 -3.4477513 2.7909896 0.91206473 0.44592178 2.3156934 3.9688613 0.2042806 -0.7764009 1.1483549 -0.8863249 2.044269 0.45859358 0.17506427 1.694751 -0.863222 -1.8931886 0.73298436 2.3760045 0.11526024 -0.14350656 0.39664897 0.40196607 0.95879775 2.856968 -2.6542845 2.5011604 3.8742335 -0.4081508 2.4955482 1.6308178 -1.9269106 2.0224438 0.7744025 0.26870626 -1.6064731 -1.3879055 -1.3789517 0.90464276 -4.3109455 0.7299298 0.439325 -0.6446069 0.07909048 -0.46873412 1.5820644 3.1611528 -1.1595541 -2.5883389 1.5936007 2.5797746 -0.36731967 -1.1529793 -0.5465717 -0.57565683 1.0766054 1.5060486 2.0024807 0.6227563 -1.2302166 -1.9174619 2.4068925 -0.17812026 -2.677648 0.31189495 1.1123892 0.005526671 3.1645088 1.5176263 0.07862903 0.058855724 0.45793477 -1.0371214 0.07956579 -1.1051065 0.88224125 0.088811055 -2.8093338 -2.0666199 1.7601902 0.9533887 1.7139072 -0.73482555 2.8299384 0.72009677 -0.6859354 -1.2512679 3.0154896 -0.12867539 3.3600981 -2.5204015 -0.5548273 0.2524737 2.4690526 -1.1105114 -2.3000877 -1.300931 -2.520143 1.294372 3.1544433 0.51396996 2.3572247 -1.6702589 -0.57402444 1.4653289 2.607139 0.5441249 1.857779 -2.3303864 1.1337725 -3.8549986 0.24811691 3.8879342 1.5471945 1.4476452	A-230 nerve agent is a carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(methyl)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic phosphoramidate, a fluorine molecular entity and a carboxamidine.
24812250	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Beta-D-Galp-(1->3)-beta-D-Glcp is a glycosylglucose that is beta-D-glucose in which the hydroxy group at position 3 has been converted to the corresponding beta-D-galactopyranoside. It is a glycosylglucose and a beta-D-galactoside. It derives from a beta-D-glucose.
44559036	-1.150299 4.3364325 -4.793387 -1.7121211 -4.0437465 -8.926365 -7.726777 -0.24387598 -0.053752527 5.3316636 11.053928 -10.089142 1.0997703 17.757042 9.196055 -2.8394225 10.496109 -0.06850147 -16.90349 3.5484972 -1.745213 -9.969607 -1.5627733 -4.9707203 -2.2543633 -0.82423866 -0.11361191 17.291937 -1.4533217 -4.0436897 2.2512624 -2.789816 5.528557 5.972294 5.1670365 4.2956166 1.4231815 3.3327568 0.57481897 -6.334881 1.9081206 4.129912 1.7750549 -13.62504 2.4731154 -7.9983854 7.8280144 -7.676328 3.5211642 6.6451397 8.5639715 -4.5125966 8.989611 7.764744 0.6032498 6.0028915 -7.5778894 -4.7057276 -5.3804736 -4.4514675 2.765811 -4.2128024 -5.9893136 8.0260935 -1.6614754 -4.583573 5.2303157 4.537717 1.4632463 4.1679463 1.4773256 -1.396625 -5.274421 0.88144314 1.1135151 -4.3995767 -8.518625 13.013246 10.537816 7.2272415 -0.5791263 -5.1107945 -2.0739985 2.1990435 2.9444945 -4.11609 -2.7208364 -8.86598 12.071807 -3.6266665 -1.2620828 -5.1228614 2.7518058 -1.8152838 2.7217522 5.559204 3.2667944 2.9786518 -3.0190365 -3.7854993 0.21524134 -13.788288 -10.511044 -3.631064 5.6170626 6.531558 -0.076550454 -8.384173 3.3259854 1.2895268 -5.7998447 -1.3291882 -6.930055 -3.0531232 8.619587 -5.052187 1.2393265 -2.2014825 4.9163013 9.827378 7.1135416 0.7772112 -0.50507927 -0.17630832 11.273973 -14.541357 10.815767 4.9192343 -7.1122556 8.493033 4.360077 1.6763825 -13.003122 3.858204 15.350473 6.5050006 -0.9780664 1.3020034 7.1296406 13.668093 -7.006076 -3.2124457 -3.7184305 7.206955 9.446779 -12.3170395 -4.0181317 -0.29229856 -10.259009 1.3292444 4.440587 -4.765025 -20.83274 5.872387 -1.3424976 0.5160366 7.685448 3.1888716 4.2038584 -10.486062 -8.02768 3.1691253 -1.3287528 -6.9515324 7.6093035 -2.5040925 11.306942 10.617587 -8.42135 -6.6958675 1.1550561 8.09325 5.6515164 -0.79915553 -0.36269248 -3.6849453 4.4380097 5.65075 -5.157056 2.9847808 4.243096 0.056326553 -11.596618 -6.8739567 6.3615727 -2.9997177 -11.348825 5.101194 2.1820357 2.608447 2.2885125 0.88611114 2.7322173 -0.94921935 -2.8295934 -0.97286254 8.568793 -4.4526362 0.90900546 1.8493717 3.9320738 -7.925829 4.0564713 7.034967 0.2802433 1.3129795 0.2801776 -4.6313457 5.9679174 2.036196 -5.353636 8.098705 0.057803065 -7.4223084 5.6406174 1.0385655 1.6598675 4.243832 0.6751844 -2.136401 6.4719753 -9.553984 -7.1199875 0.85207045 -7.189898 -2.6972382 6.7584314 -2.5713542 3.8347044 -2.3170946 6.9538164 10.737997 3.250054 -5.4062953 -1.0627985 0.6042796 -2.4972289 -1.993678 -2.360299 -9.275377 -1.020758 -4.864947 -7.167516 -0.96381354 -1.6134412 -1.1881944 3.6621237 0.9641775 -4.377048 -0.58635 0.66142744 7.88682 4.8849115 0.8991508 -2.9448674 -0.76183033 5.0399384 -7.271745 0.9330566 -5.9795403 -4.2736626 -8.092314 -7.2431107 4.6952806 -9.2678995 1.948913 -0.18786308 2.1630774 2.114066 4.293132 4.56916 -6.0205603 1.4209769 12.78514 10.198759 -2.9897962 5.6345353 9.599565 3.1612668 -1.9974011 -18.472025 -3.8857646 -10.755684 9.464288 8.364768 -6.833041 0.37662798 1.0039674 12.649547 2.6626973 3.1877933 2.2397912 13.291299 -1.6279081 0.18531406 -8.550479 3.346967 -2.2186606 2.6107278 8.460145	(2S)-6-(gamma,gamma-dimethylallyl)-5-hydroxy-3',4'-dimethoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone is an extended flavonoid that consists of (2S)-flavanone substituted by a hydroxy group at position 5, methoxy groups at positions 3' and 4' , a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and a plant metabolite. It is an extended flavonoid, a dimethoxyflavanone, a monohydroxyflavanone, a pyranochromane, a member of 4'-methoxyflavanones and a member of 3'-methoxyflavanones.
91858016	-0.5293547 5.3677883 0.94007564 -0.51238567 -1.3757274 -15.0821495 0.9418476 -0.654814 9.140182 3.1452713 -1.5619234 -3.5381117 -7.218968 5.4654956 2.88319 0.37946916 4.591459 -5.378745 -16.423563 8.157991 -4.4388084 -10.724598 -7.524134 -3.9675875 -6.741 1.9972501 1.0713148 4.990404 1.4619563 -2.479799 2.0192163 -0.36415967 3.5666826 7.393691 12.673826 0.17371388 -3.145343 6.0673094 0.81767607 0.60187197 -9.871812 3.2431905 -0.68941164 1.1125102 -1.7295251 -0.10145482 0.27445617 3.6693802 -2.7922645 14.663647 5.082471 -2.5662878 6.4394813 0.85934377 10.108514 2.0617087 -3.2190053 7.5696483 -2.4297502 -0.79849637 3.7551136 -6.228129 0.17040122 5.1658273 -5.114735 -0.84574604 3.3531256 4.3684506 -0.5749119 -6.140658 0.789671 3.484827 -6.557401 2.5632145 1.1612164 -6.059474 -12.199218 8.7796755 0.97852147 2.2616944 -6.368227 -6.801848 -3.1196573 2.659204 3.3750029 -2.710104 4.9108653 1.5447104 5.10514 -2.6039395 -0.44149238 -1.9213581 -1.593389 2.474497 -2.3403213 -3.050096 5.45435 1.1874872 -0.26781747 -3.9971547 6.3733172 -2.0510168 -9.724339 -0.9054221 9.015801 3.2505162 -2.18042 0.58451563 0.3820921 2.470658 -5.2941628 3.7464817 3.8006876 -1.2207686 11.0276985 -7.7924056 -2.8158011 4.87901 8.300304 5.483445 6.198754 1.8132335 -7.7899323 -4.64043 4.4134903 -13.301051 10.692429 6.5829473 -10.800099 4.9475007 -1.3252077 2.9904647 -8.690701 9.681905 15.860826 3.6090472 4.673255 -2.2937107 10.653838 9.705604 -4.568621 -0.1653955 2.9797964 2.6159034 13.947544 -4.889645 -6.095784 10.387037 -8.1891575 1.47608 6.217861 2.292448 -5.2927804 1.6041522 0.43583435 4.5555344 14.1947775 5.4859476 12.492667 -4.063573 -13.703244 0.59683913 -5.093799 -0.13673508 2.306878 -2.4264781 20.906246 5.6481066 -7.907027 -2.1569605 5.8645716 7.9069257 5.879577 -1.2758981 -2.0250192 1.2892405 8.295059 8.167859 -3.1162064 0.6466794 -7.445503 0.71331394 -9.553087 -0.109799474 1.1964867 -2.18325 3.4255402 -6.9151382 1.9418011 -1.2629675 5.77735 3.7056804 3.0276508 4.6295056 0.08230387 5.524925 2.7070196 1.5312984 1.4630591 0.4688027 0.35569057 0.202138 4.1198626 9.992211 3.6601 0.16772288 -0.33543158 0.7867952 0.55268455 6.0591083 2.0507038 -1.4550248 -5.8633933 -2.187304 -2.1601548 6.0909243 -0.80457056 -1.0233339 2.6268814 -4.8303742 -1.1859899 -2.7673569 -1.6991794 6.984845 -2.374809 -7.6000104 -6.1431828 2.5727673 3.0691116 1.1875914 1.5053302 2.1988382 1.9934742 2.8389456 -1.9871776 1.3426565 7.104003 0.24575666 -8.663038 -4.2790937 -3.7516766 -2.2010462 -2.7123785 1.0933605 5.862069 0.83058006 1.5860108 -3.6637645 -2.3687568 -3.1737654 3.252181 2.1201637 -5.912357 5.2168436 4.583504 6.756906 1.2860495 -10.95901 -3.8033438 3.783656 -6.159995 -3.671774 1.630732 0.44299573 -0.029674768 -2.8461628 5.18236 2.4720893 6.545461 0.13314936 0.6151856 0.71496975 0.7292443 1.2578927 10.971013 9.538638 -0.5844896 -4.928783 2.8960156 4.612295 0.2835483 -2.984423 2.3787353 0.25530228 5.9006433 -7.275719 -5.151635 -3.873737 8.173133 2.7592142 2.9341178 -5.993045 12.996152 -1.3626726 1.3919206 -11.56424 -0.888964 -4.829308 6.041356 2.4962223	Beta-D-Xylp-(1->3)-beta-D-GlcpA is a glycosylglucopyranuronic acid consisting of beta-D-xylosyl and beta-D-glucuronic acid residues joined by a (1->3) glycosidic linkage. It is a carbohydrate acid and a glycosylglucopyranuronic acid. It derives from a beta-D-glucuronic acid and a beta-D-xylose.
14489125	7.0756125 5.0808372 -1.4684905 -2.6173913 -7.3389688 -4.4893384 -5.1217217 -2.3322408 6.0875387 9.905654 11.019458 -9.503203 -4.608521 16.719082 5.1492305 0.36689842 19.676353 -3.7863345 -10.928646 6.781848 -3.609498 -18.051828 -10.653672 2.1872942 -9.973452 3.6849535 -0.99237514 17.606966 -0.92446744 -10.381017 2.9218223 1.870748 -2.2562232 8.479201 13.901018 -0.0455447 -2.1710513 6.8900146 -8.223907 -0.083342016 -8.540654 7.515841 21.682487 -5.7818904 -3.9829705 -2.1228294 0.7735054 -0.3839087 -4.205717 4.4378567 9.172068 -9.193522 6.0645976 1.39848 2.0768037 14.454296 -0.22726917 11.546403 -1.3857579 -1.2448424 11.975392 -9.557184 -5.4257317 18.391851 -7.37845 -5.8440394 3.8320034 6.2343717 1.5005939 -4.7784204 -7.6141686 0.474651 -11.780979 -3.5857399 7.1164722 -5.9542117 0.88954103 14.11371 5.5235763 8.002432 -3.9229367 -3.2708216 -1.3797008 11.103081 3.958936 -6.3739543 2.2174 -6.886693 12.930258 -3.6601772 6.0287595 -1.9531208 -5.9926615 3.8476617 -0.88624954 8.061617 0.26342764 5.7441893 -10.611686 -4.822971 1.3055432 -14.863168 -7.183166 2.421041 7.2175245 8.711414 -9.137075 -13.268286 -4.6168146 11.937657 -11.448072 7.9163356 3.659559 -1.8713132 10.07502 -6.6772275 0.9175183 -3.6329162 7.7627406 11.987552 4.573936 5.7509327 -5.2110357 -3.3453178 14.379354 -14.903866 11.867315 3.3546877 -4.27088 11.180609 0.87698853 2.4450586 -13.064414 2.7250006 13.85747 7.153704 3.9350939 4.0279756 14.290872 11.385253 -8.609036 -0.16507345 2.1059196 6.068713 3.3732128 -10.460048 -10.994332 5.795806 -4.444369 -0.9102637 -7.2906213 -3.971222 -9.908431 3.7374315 7.8187013 -1.5423844 6.3471103 6.250807 10.457882 -6.109047 -5.0521865 3.0125747 -7.6996427 -3.7205818 -16.284948 1.2688768 13.38762 3.308293 -9.733254 -6.440488 4.3879013 9.094816 0.2842493 1.1837809 -3.542029 -3.9870586 -1.1338861 9.442775 -2.9597008 3.53307 -6.5616736 5.1960144 -11.1574745 -0.72995293 7.4946427 0.66871995 -10.60634 4.2966223 3.45768 1.2828808 11.268763 6.1605296 6.547662 -8.781559 6.5196705 0.9132119 11.254827 -2.396018 2.6605763 3.4599583 2.6981099 3.1198754 6.8118935 12.918454 4.276943 5.852725 10.081906 -2.2066839 5.274638 7.604304 1.8476956 -0.21647692 -10.04368 -9.374788 5.403498 1.6650501 -0.113397494 -3.324073 2.1703107 4.5946503 7.3058386 -7.2269034 -8.153095 -0.98611915 -0.37777078 -13.95756 -3.2228527 4.650123 2.9073641 9.155196 -0.9645879 3.2227092 4.965495 -6.955914 2.2458375 4.4049797 5.1843762 -0.6124462 -4.8204265 -15.537566 -6.0750823 1.0798979 -8.542018 3.245501 -8.933525 -4.34301 -0.6457893 9.192605 -5.097325 -8.5172205 1.9511149 2.9083662 -4.8219657 0.31776136 0.81882316 12.2137 7.3170767 -5.17445 4.1669917 -1.0135938 -11.7136755 1.7186824 -8.639793 0.9334863 -5.404018 -8.204667 4.6703672 -0.8432451 6.525176 -6.0516763 2.4734063 -0.7363498 -4.6563063 16.876925 8.242426 -1.0608294 -3.8660083 4.6348605 -4.0284176 -8.044443 -15.673073 -3.7687109 -0.3217722 0.8156718 -0.4725913 -7.389144 -14.974294 1.8478187 13.1383295 5.7270026 8.898631 -3.323992 19.30432 6.4552836 -7.506883 -17.473434 2.153641 -5.480056 4.295111 9.458003	Virgatic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by a carboxy group at position 28, a beta-hydroxy group at position 3 and an oxo group at position 1. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
45266780	0.0026290184 3.5130236 -0.45599183 -1.9690042 -0.6981795 -4.6844378 -2.708772 2.5024335 -1.9237448 3.4063077 5.7506886 -5.537046 2.8623166 1.656072 2.514139 -1.578748 0.653515 -0.44371638 -6.4891686 3.649657 -4.3551064 -2.9587386 -0.9963752 -4.924316 -1.6603999 -0.4878004 -1.0064206 3.8927448 -3.0845501 -3.72701 -3.1602144 -2.4177048 2.7144058 2.5953052 0.101030335 2.5886214 -0.25974247 4.090532 2.5899596 2.528839 -2.6231227 -0.9352134 -0.15839319 -0.91331273 -1.296502 -0.30029774 5.203697 -3.2342663 -3.880203 1.6854959 5.8234453 -0.95111054 2.273926 4.043585 1.8618137 -0.06482606 -2.6367133 -2.308057 -3.1557624 0.31040597 0.30631408 -1.4028032 -0.42932954 0.9063118 -0.2998705 2.915088 1.4187896 1.3628455 0.20734742 2.0260768 1.2077188 -0.27067727 -1.4457135 1.5228183 -2.4665418 -3.3689184 -2.5994575 2.5377083 5.7032123 3.3301623 -0.48437136 -5.0637965 -1.5510209 1.7819178 1.0478758 -3.3723712 -0.2973496 0.8962121 4.0095506 0.61588633 -0.27121234 -1.3611475 -1.2900709 1.1741507 -0.7543917 0.9008654 3.8516302 -3.6052878 -3.261314 0.27614468 0.9239979 -0.36368757 -3.756761 -1.9522763 0.6529869 -0.55243564 1.9692452 -3.5793993 2.6529415 1.4501587 -4.867723 0.62254167 -2.335906 0.04760313 2.238609 -1.0778553 -0.7059049 -1.815446 1.119687 3.5554857 2.3376403 -1.0896989 -4.5373664 -4.579477 4.3895226 -3.4957478 3.7084043 5.3851786 0.1193256 1.5799979 1.0599968 -3.36199 -4.313765 2.1015038 1.5412574 1.1378921 0.46349394 -5.409273 4.902549 1.2677573 -0.3003034 0.64814955 0.29652554 3.3866107 8.2255125 -3.9219503 -1.6436535 5.0980926 -3.1358066 1.066845 4.1443663 -2.6237962 -5.1831098 -1.297332 -0.42919904 2.470663 3.5876136 2.152798 -0.08345732 -0.9842281 -3.262826 0.2528143 -2.3993516 0.02740413 3.84812 -3.3451195 7.8622136 3.4618635 -3.9076881 -3.177412 0.9045682 1.7405996 4.2452354 -2.479703 3.461385 -1.1932682 7.357822 1.3922448 -3.556693 -0.76175725 3.197998 -0.5384609 -4.473718 -2.217458 1.863067 1.8259394 -6.181359 2.3120627 0.4457896 0.66398406 6.1034956 2.884229 -0.12106396 -1.5095093 -6.3359447 0.29519963 3.565331 -0.41421318 0.31500497 -1.6666765 -3.6414611 -5.957341 3.3679128 3.0955036 0.07393598 -1.6425617 0.8646086 -1.2160445 3.9151406 4.3180914 -3.2715158 5.127133 1.2640694 0.41766307 3.572594 -0.4612468 -3.2551944 1.9988687 1.1721699 -0.5755155 1.6718746 -4.312722 -2.820671 -0.9787168 -5.3498917 0.14474542 6.807695 -4.131169 0.27052048 -2.4894807 1.4840238 6.9885 0.9471344 -0.3692487 -0.14326236 1.4073427 -2.9535668 1.4739649 0.38356417 0.18465683 3.2842908 -5.2914367 -2.3992157 0.6192341 -0.01150763 -2.8588483 4.108024 -0.3152792 -4.3915377 2.913045 0.25862324 5.2345862 4.7139325 0.26568127 -3.7531958 -0.5166389 2.895144 -5.720968 0.94656235 -5.272214 1.4434533 -3.2873726 -1.6897179 0.6517345 -4.1430917 -1.7669011 -0.2963556 1.8524661 2.6964524 2.5311399 0.24777785 0.3303711 2.8624406 8.031755 7.2173634 -4.004446 4.0847635 3.7328708 1.6589535 -0.50738776 -5.938053 -5.1839137 -4.9974713 2.474466 5.6222863 -3.067785 1.9404573 0.7761234 2.4942267 0.8645651 5.5581098 0.5714429 3.3308482 -3.2910552 4.398338 -1.1457707 1.2296966 0.054371167 3.3569255 1.6038096	(4-hydroxy-3-nitrophenyl)acetyl azide is an azide carrying a (4-hydroxy-3-nitrophenyl)acetyl substituent. It is an azide and a member of 2-nitrophenols. It derives from a phenylacetic acid.
10099233	-5.7749853 2.494813 -3.180252 -1.1885388 -5.733399 -12.767679 -8.9111805 -5.650038 4.029448 3.2631207 13.613985 -10.354126 -0.7907046 20.012829 9.678429 2.5063028 9.253153 -1.6952742 -20.877085 10.979691 0.9364207 -11.13318 -3.0608625 -6.0595975 -7.1768184 -2.906448 -1.6223255 20.067183 0.27049872 -3.7848234 7.024503 -5.68803 3.8189504 9.084655 9.514588 2.7489512 -1.6222792 7.03039 2.497 -6.444074 -0.92999744 10.570664 -2.6491637 -10.716681 6.9529576 -15.495724 6.3723116 -8.685196 6.3525844 10.715833 10.947236 -9.197203 8.886978 5.354834 6.7392287 4.543858 -10.072703 0.46264702 -7.0925555 -4.0802145 -2.6532404 -4.1767974 -7.017111 14.667324 -2.9995813 -3.8221264 6.7960534 2.7885296 5.0730047 3.1939723 1.9408628 1.0288708 -8.085667 2.014898 -1.8158869 -4.4137583 -20.737701 19.477758 10.655241 11.86423 -7.881106 -3.9445884 -0.59740984 4.9164195 4.4008183 -6.2835097 -3.0193057 -10.799878 20.297363 -4.022898 -7.0426626 -1.645263 2.0578032 2.5321958 -1.7007005 2.9261887 7.040893 3.0454993 2.0842566 -5.1135287 7.639031 -15.409957 -12.079962 -5.130517 3.4683602 7.474918 -1.6126245 -14.823232 2.4993396 6.311606 -3.7581086 -1.2200198 -8.593649 -2.693279 11.378746 -6.7261887 -0.3463924 4.008356 7.026557 6.18237 6.1331387 2.2544668 1.4361969 -0.1210868 11.0163145 -19.269463 16.90018 6.7936926 -10.762113 8.22654 3.921659 2.9599535 -17.72177 9.982348 17.835941 8.075404 1.0091528 0.6961675 11.150819 14.755239 -6.391965 -1.8747599 -7.912422 3.9157844 11.519854 -16.090876 -2.9327497 2.6864526 -11.965217 1.3632114 2.341947 -0.11533719 -20.76929 7.474272 0.3712005 3.5227962 10.997759 2.828449 9.364066 -12.092535 -16.576687 3.9937944 -1.2260976 -5.1836367 9.456141 -4.4759345 16.29502 16.054256 -12.459563 -3.5291169 5.931454 11.504252 5.2438087 3.8107343 -2.8894467 -4.2445173 6.830485 12.658082 -4.282648 0.12109868 0.59180474 1.7801638 -12.544466 -6.2424726 3.9748106 -7.0799336 -12.126589 4.928622 3.2019808 3.9888198 3.1380239 1.4377861 4.31271 0.7376373 -0.1711057 -1.8079064 8.651924 -6.2104874 2.6866996 4.0244064 3.6985168 -3.2193155 4.4406333 9.60797 1.2814884 -1.2119521 -0.9805851 -0.06418742 4.971781 5.2051826 -2.3569546 1.2167782 0.0965816 -8.435012 3.393016 6.9039187 1.377414 3.6642942 0.31697384 0.9436563 6.5731764 -6.364543 -7.6542277 2.1798267 -9.016045 -4.4849496 3.8436422 0.14610535 2.9892735 -0.23426378 8.674454 11.767817 2.0259695 -5.798414 0.96989423 4.0540323 -2.3616095 -1.160239 -8.264527 -6.026587 -2.2153428 -3.1008427 -5.260902 -2.330718 1.5264437 -2.5007703 4.835621 -0.11495674 -5.259827 -4.9779267 0.2529913 7.8923965 5.2246966 2.6838007 -2.4795966 0.36734438 1.7180805 -8.96741 1.1562376 -3.1108603 -5.068691 -8.189228 -6.8402033 -0.09169905 -8.699449 2.5383902 -3.6542413 3.2936144 3.3041272 3.992158 1.853028 -10.975245 4.1111283 12.565638 11.061179 -5.2062902 3.7233932 4.8817163 3.4644394 -1.6510502 -21.69761 -3.3147426 -11.776437 12.221785 8.12791 -8.093292 4.5506883 -2.433359 9.432303 1.3995583 4.4090643 -0.04609981 13.885033 -4.7423162 1.680792 -12.125366 -1.9795849 -3.9713728 2.299244 12.153052	Interiotherin C is a lignan with a dibenzocyclooctadiene skeleton attached to a fatty acid ester and acetate side chains. It is isolated from Kadsura ananosma and has been shown to exhibit neuroprotective activity. It has a role as a metabolite and a neuroprotective agent. It is an aromatic ether, a fatty acid ester, an acetate ester, an organic heterotetracyclic compound, a lignan and an oxacycle. It derives from an angelic acid.
91827566	2.8759272 2.9903908 0.2561818 -1.8276232 -2.2350671 -4.1689615 -3.8449688 0.59649533 2.2966788 3.346741 1.9508994 -1.0534663 -1.6505027 2.9978604 -0.050321758 0.690697 3.9828959 0.21204636 -5.8199973 3.7952862 -2.325323 -4.11104 -5.1031046 -2.2778208 -4.7651734 -0.618962 -0.4663633 6.4516826 -0.21339849 -1.1349776 3.1595263 -0.89541173 1.0986848 2.7993698 6.509479 -0.97775877 -1.0087453 4.0657744 -2.0387368 -0.8607861 -4.5560784 2.3106172 2.469945 1.0145402 -0.4117602 -2.8185391 2.0887253 0.06127104 -1.647459 4.9359913 3.4460692 -2.9650085 2.257318 0.12631038 2.1949615 0.97076935 -0.7596573 2.614932 -2.0186117 0.5109657 1.5652368 -4.2736473 -1.330265 5.3500237 -1.2071567 -1.0257069 2.2371895 1.4162592 2.970359 -2.278253 -1.7997882 1.0493796 -1.3412627 1.4727393 1.173613 -2.0918202 -4.854939 6.0184774 0.6901345 0.5991111 -4.6062336 -2.5062459 -0.03235361 1.174597 0.99095434 -3.5712428 1.8444707 -0.7867355 5.907382 -3.092212 0.6520684 -0.7635447 -0.21133156 0.8920304 -3.1394548 -0.30992383 0.97744477 -1.6778134 0.17774516 -2.0502086 2.3658164 -2.6813352 -4.6663203 -1.9460294 2.8064036 2.1733568 -1.7078519 -2.984802 -1.1351639 3.8516235 -1.7766384 0.58970004 1.6380796 0.23329653 6.1923466 -3.0678966 -2.2691774 1.4520625 4.223045 2.4349544 1.8669755 1.2427597 -3.2452242 -2.2611232 3.2032652 -7.220097 5.9053993 3.5227022 -3.0753207 3.278944 0.3534957 1.0991677 -5.1991844 4.266329 6.125591 1.839251 3.5495715 0.85097903 4.113083 4.2780514 -0.21884845 0.5645417 0.34427464 2.2587404 3.1762981 -3.1373472 -1.7037243 5.624739 -3.6934288 0.45468086 0.5991457 0.719896 -1.2709974 0.16609912 0.53091264 1.6322013 5.37636 3.553619 5.4876165 -1.7087224 -7.2135415 -0.9362517 -2.5417805 -2.5310612 -1.7289505 -1.9045377 7.6549397 3.318653 -3.8378298 -0.34131423 1.5863183 2.7826853 1.7212377 -0.4973657 -2.2779024 -0.20888746 2.93292 4.3734713 -2.0143845 0.22482526 -1.7247227 0.9289731 -4.886492 0.6605205 1.6514968 0.27627683 2.5594797 -2.5133438 2.0692108 0.39934307 2.6305206 2.2412238 1.4390224 1.43218 -0.13880187 1.5275555 2.5471275 0.71373284 1.0790638 1.6530529 -1.0928482 0.37076777 2.16885 5.8326535 3.1879318 1.0470438 1.912337 0.30235583 -0.2284258 3.4663293 0.46323508 -2.9923127 -1.9614968 -3.2726872 -0.816042 2.5661745 1.6168156 -2.5372827 0.08763504 -0.8105541 1.1022731 -1.1197509 -2.9296021 2.4461029 -1.0086652 -1.744302 -2.8613765 1.4959763 -0.38609767 0.2711157 0.6904117 -0.91460377 1.3080709 1.1238464 0.7440766 1.5002683 2.2813606 1.7055258 -3.4466112 -1.7687962 -0.7142506 -2.6190667 -2.477142 0.8874794 1.8948196 -0.81676316 0.9904223 0.24942446 -2.5839698 -2.1780949 3.1981692 0.67395335 -0.524482 0.3062656 0.3974442 2.2512155 2.214514 -5.1217456 -1.5085622 0.3756968 -2.8846655 -1.8101054 -0.024419338 -0.98946655 -0.70115715 -2.6099157 -0.7970464 -0.26131263 2.7126691 0.4837324 -0.554796 -0.6590599 0.7534332 0.8525568 6.6409597 1.9145865 0.17325118 -3.3374968 -1.6330098 0.73695564 -3.0076222 -1.58978 -0.5996525 2.0857787 0.98137647 -4.0484533 -3.5699017 -3.7250257 3.4566236 1.0238565 2.1751645 -1.8216442 7.062516 -0.4040557 1.0570073 -6.3563128 0.36520308 -2.5088904 1.1704236 3.0235577	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl glycolate is a furofuran that is (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol in which the hydroxyl hydrogen is replaced by a glycolate group. It is a furofuran, a cyclic acetal and a glycolate ester.
11105289	6.463934 61.419796 9.779878 -28.775837 -22.54384 -83.34857 -27.626192 17.25833 -1.480339 28.672329 29.645653 -60.00084 -21.374678 40.000824 8.201017 -12.705855 16.728422 -15.020761 -124.23654 44.087425 -52.39432 -74.79678 -45.390106 -50.878834 -55.342686 40.80924 27.145634 65.044304 -16.954967 -53.994717 15.099406 -33.12556 -10.418573 52.42471 89.569695 23.117449 -21.34744 48.560177 -27.75915 19.226904 -41.029854 -7.6746416 -1.0809803 -5.365656 -45.363438 0.78796494 -6.118311 31.439857 -14.474872 76.10654 48.287983 2.8524225 39.520466 18.986074 46.71243 -0.24444449 5.679203 41.126328 -10.444826 -24.426228 15.267149 -61.45006 23.60328 68.62524 -13.414731 -10.33867 39.172207 19.212614 -2.7272134 -35.047306 11.280861 36.049725 -52.717945 17.176933 -6.7809467 -4.924277 -53.811653 53.90816 13.02628 31.700756 -52.517002 -24.464516 0.8139541 40.950947 26.850004 -40.235962 39.3228 6.668781 76.46513 -21.623201 3.9871392 -10.884762 8.846042 4.4989457 1.5559803 26.811024 9.075465 13.33282 -16.435513 2.1297994 45.794872 -2.8458557 -61.88068 -27.762598 28.26303 8.529738 -26.261683 30.00726 1.0393708 33.936745 -36.708363 -9.928246 -27.939926 -15.750541 50.65535 -32.897675 -32.970516 32.776733 49.99012 58.279415 44.025658 23.984535 -53.799763 3.484228 33.283123 -88.031715 73.998184 74.9916 -52.559593 37.42681 42.370888 9.045179 -61.23203 48.443577 90.30649 -21.305567 8.747192 2.2948592 91.41947 28.82361 -29.07763 -8.204677 9.82692 42.293583 79.734825 -72.173965 -30.711487 60.419674 -50.108715 1.2666734 12.002023 5.523068 -78.693565 31.271383 9.753952 9.188305 60.44693 62.430016 80.88295 -28.812267 -74.27813 14.592415 -27.048721 -38.427887 23.457478 0.15705279 100.341194 33.885754 -31.403122 13.211122 0.9046077 74.56281 17.222616 -14.130362 -32.672325 6.047361 77.03349 70.239914 -36.48421 -47.920048 -24.77343 1.0859792 -65.22796 13.985858 33.000557 1.6859629 -0.77608895 -20.850956 38.36186 32.15861 33.71977 56.543434 2.873082 -10.542866 21.596085 39.28432 26.141209 16.664106 18.414936 7.211691 7.8131146 12.138711 28.387014 37.56935 37.57098 -16.851524 -5.0184627 -18.175346 21.937527 9.485581 36.11738 -10.87809 -7.757226 -22.692192 -12.461007 29.359272 -13.028145 -7.9976177 33.319164 -28.404072 -4.7670507 -0.7127769 -6.6081333 40.572887 -69.88002 -17.912947 -53.400246 16.461521 -18.051186 49.801456 10.497065 11.1794195 3.9773622 0.012493953 23.875803 -24.608713 52.91098 -2.631178 -55.15989 -48.501812 -20.546385 -13.599008 -0.00055973604 -19.812294 56.073967 21.718578 -20.206558 -25.950535 -27.728565 10.516991 49.523933 22.532621 -13.004176 49.090576 16.317427 8.169666 31.235134 -44.403267 -38.4924 12.082621 -3.5194337 -30.083542 -6.9409404 -10.721472 6.5013123 7.652317 45.513275 -1.2889096 59.154957 -21.452423 2.9060292 -15.477366 -27.097643 -2.9111211 68.59803 68.79514 -5.3085093 -21.429714 24.366877 2.4086986 -27.966717 4.498742 -0.01753995 19.839708 65.52398 -17.727697 -46.81112 -4.817934 68.92238 30.690477 29.883718 -16.20867 86.81718 -38.991302 -6.994529 -75.51535 -4.411478 -4.815361 27.716724 31.777466	Palytoxin is a polyol marine coelenterate toxin composed of substituted N-3-hydroxypropyl-trans-3-amidoacrylamides and produced by species of Palythoa and Zoanthus soft corals (collectively called zoantharians), either as a defence mechanism or to assist them in capturing prey. An ionophore that forms cation channels through Na+/K+-ATPase, it is a potent vasoconstrictor useful in evaluation of anti-angina agents. It is considered to be one of the most poisonous non-protein substances known, second only to maitotoxin in terms of toxicity in mice. It has a role as a toxin.
23615272	0.68840605 2.2139497 -0.7777009 -2.9819856 -0.4032281 -4.0905485 -1.2660117 1.263953 -2.4094064 1.0778153 1.1467019 -4.753296 -0.30797938 -0.5331947 -2.156372 -2.5205362 -1.5716276 -1.3098108 -4.8223977 2.4768627 -3.8622546 -3.2514257 -1.9805686 -2.9220486 -1.1949205 1.4440701 0.8582372 2.5369062 -1.00549 -3.3951516 -0.19726203 -2.6059456 -0.58640194 2.3605907 2.9634805 0.4808915 -1.4587401 2.5174272 -0.71479636 3.579093 -1.5699339 -0.9356946 -0.67107713 -0.31149203 -4.276805 0.2863098 -0.83829355 0.43451926 -1.0163428 1.9551576 2.6283128 0.9392806 0.4720847 1.4232064 0.82901037 -0.34411913 2.3645673 -0.9714119 -1.1776416 -2.4519925 -0.54289085 -2.999424 3.4237316 3.4463058 -1.9055611 1.7406384 2.7175336 1.8692998 -0.71744245 0.14960429 0.6579081 2.6255445 -3.8249073 -1.0049925 -2.59339 -0.18427232 -0.93190324 0.671564 0.2069745 3.5538673 -3.1689453 -1.2888364 -1.2503599 2.1712525 1.9293244 -2.2127404 0.4560153 1.8614585 2.2229395 0.2709573 -2.0124807 0.41913164 -1.4287536 1.0573062 -1.2663642 2.24386 -0.01865068 0.2558727 -1.2722255 0.8560629 2.5888822 0.5158678 -0.6340057 -1.7647094 -1.4915318 -1.4296198 -0.25288948 0.10394949 -1.0219125 0.7321501 -1.5260689 -1.8067635 -3.723942 0.79772484 1.5810491 -0.629209 2.606409 1.1512382 1.2933909 2.471221 1.7889045 -0.8812914 -3.1468952 0.6566095 -0.9385502 -2.2493708 3.5947356 4.0265775 -0.26943576 -0.9622702 5.1469626 -1.0065787 -1.5601121 1.8753133 1.5391618 -1.1864618 -1.2059942 0.28218096 5.355988 -1.2593071 -0.70634407 -0.650231 -0.5429901 2.2138526 3.9510045 -4.4192686 -0.41832513 2.827932 -1.8661371 0.48635083 0.9313703 -0.31948546 -3.4802256 0.9941507 -0.37462592 0.92371917 2.8084712 2.6932619 1.7521238 -0.7745428 -2.761898 0.5515182 -1.1164893 -3.3044941 0.84213865 -3.386821 3.7953966 1.7255458 -0.3966629 0.2821012 -1.7281185 2.521988 1.4029257 1.02575 -0.48836237 -1.4259202 4.7388625 2.5936449 -3.0039177 -6.1049314 2.8169274 -0.7063705 -2.0033782 -0.65679586 3.2710438 1.2326106 -1.6171526 0.74956214 2.915555 3.6049755 3.8367455 4.219763 -0.12558036 -1.7073115 -2.054643 0.7180788 1.0688484 1.7786136 0.9649797 -1.6055157 -2.6196134 -1.2473916 1.4945086 1.7714701 0.9437912 -0.80905986 1.2889019 0.50790554 2.355177 1.1350573 0.44778538 -0.52826476 -0.46819675 0.17330536 0.14928868 0.6938286 -2.1804776 -0.2997132 1.6227653 0.4288726 -0.6241921 0.27718893 -1.6471393 1.9097571 -6.1304126 0.34405082 -1.853131 0.29796216 -3.0265548 2.3251746 0.042709358 2.7272732 -2.6817813 -2.0673482 2.6252632 0.9570661 3.5576715 -0.9064163 -0.10754658 -0.47862002 0.93543065 0.9991702 0.96380144 -0.96445477 2.092188 -1.1274835 -1.446115 -0.08657224 -1.7822976 -0.14542323 2.9981363 1.4151909 -0.8616799 1.4047968 -1.0431665 0.73241025 2.5943832 -2.379122 0.7577045 0.3092576 0.8605753 -2.3933432 0.66088945 -0.5046809 2.6281872 1.632735 1.647415 0.84125996 2.4750288 -0.7563003 -2.0122828 -0.11019485 1.9541446 1.3054229 3.146746 -0.65207237 1.5199493 -0.6541228 -1.024505 -1.8047945 -2.3439543 -1.2124388 -0.8327388 0.2922366 3.4272609 -0.8751265 0.81693757 0.79854953 0.9242898 -1.6394398 5.114597 0.22932419 1.7058482 -2.9796307 -1.3327107 -4.637899 -0.19774535 1.6237973 1.2908058 1.5648787	(3S,5S)-3,5-diaminohexanoate is a diamino acid anion that is the conjugate base of (3S,5S)-3,5-diaminohexanoic acid, obtained by deprotonation of the carboxy group. It derives from a hexanoate. It is a conjugate base of a (3S,5S)-3,5-diaminohexanoic acid.
5470187	3.5701141 2.8137555 -4.4103103 -1.0704461 -3.2803257 -0.37581792 -6.5086255 1.1797574 0.5281591 6.171483 4.221641 -3.8852146 1.0518653 12.057371 4.3043747 -1.9569408 6.3050084 -1.406205 -5.083473 3.6311784 -3.4001727 -6.913085 -4.715301 0.64158124 -1.7937497 1.0494555 -0.8081782 8.446265 -0.5148382 -5.9185734 0.1061423 -1.1271749 -0.46057686 4.3350205 4.4790907 1.687246 0.46861047 2.6150334 -3.131335 -0.76317596 -1.1523997 3.1182532 9.471028 -3.7305796 -0.4536615 -2.7202647 2.7933762 -2.8940198 -0.6792376 2.9163325 5.431909 -4.1562862 3.8673723 1.3043321 -0.20998272 3.7475758 -0.13308512 -0.0821019 -1.5127982 0.12575795 5.4111996 -3.0818858 -3.2337446 3.4756925 -2.2152374 -1.6511788 0.3827442 4.60866 -1.7588396 -0.11614012 -0.70839053 1.3369273 -3.1492813 -3.0932622 2.3933876 -2.4572337 0.59838825 4.7437744 4.6244006 4.6511793 0.17741701 -1.1867789 1.9467643 4.824734 1.4090416 -3.181517 1.5898508 -4.793239 7.7138786 -3.9485 0.16538998 -0.38544238 -0.26234174 0.2021397 -0.15499483 4.4330273 -0.6043584 2.3040419 -5.488184 -1.5642474 -2.3750672 -8.214381 -3.8509996 -0.17884661 3.8899655 1.033407 -1.5358245 -5.812398 -0.9160155 1.9697217 -4.127664 0.49179012 -1.6886154 -1.3487338 3.595762 -1.3860743 2.1197023 -1.9699132 2.99892 4.638622 2.3138747 0.3947749 -0.9017471 -0.8078561 5.590638 -6.835809 5.193656 0.6223429 -0.81526345 5.7967725 4.349096 2.258819 -5.8670144 -0.66283405 5.624629 3.4051087 1.4023426 2.607906 3.3804297 7.0487924 -2.4537938 -0.9601173 -2.207293 2.3460681 1.7577736 -4.546305 -3.1147082 0.31120253 -3.1355166 -0.43992838 -1.6867338 -4.8389897 -7.4768305 1.4672801 0.7021034 -3.0132735 1.9359264 2.2792804 1.0906914 -3.2690732 -0.7172267 1.388322 -3.7242444 -2.8014028 -1.1724325 -0.20170437 1.9168481 2.00497 -4.28562 -2.6955843 0.56772614 2.677673 0.91910625 1.2039219 0.17899081 -2.2170162 -1.3154297 3.6863806 -0.31327322 2.1450644 2.1445973 3.6276124 -3.673585 -2.236825 2.435484 -1.693852 -7.893274 4.9444313 -0.8549322 2.0785131 4.1482882 2.201029 0.7385729 -2.4549794 -0.15222125 -1.1490873 3.2868137 -1.1774455 0.5494808 1.2044644 1.3528531 -4.3572173 2.0852015 4.202528 -0.5292654 3.2994583 3.1391556 -3.2719579 3.115293 3.3708093 0.11258812 3.7563004 -1.0691054 -1.1845267 2.1899586 -0.28975213 -1.1977065 0.55719584 -1.0490772 -2.2866733 3.1293674 -4.468193 -2.9059339 -1.4517093 -1.7083156 -4.3540783 2.7560596 -0.5086723 1.4445702 -0.7367712 1.3244015 3.8012447 4.2729897 -6.1258583 2.2967 1.6080143 1.0658029 -0.85123473 0.94875944 -6.513672 -3.0062797 -0.9731302 -3.5326467 1.1618274 -4.7759643 -2.3966577 2.062251 2.8044405 -3.0313754 -4.2070994 -0.15788023 4.080819 1.2914658 -0.43615946 -0.1698001 2.2491236 4.1924047 -1.0028558 1.7945663 -2.9666908 -3.9412773 0.9260423 -6.1613827 0.8720487 -5.78274 -2.6181507 0.9894171 -1.462613 -0.15060434 1.0563785 1.3820294 -0.035144202 -2.2356925 6.077215 1.7762977 -5.922035 2.1721845 4.423205 0.45014513 -3.6270792 -7.330874 -1.6557403 -1.7154977 3.5473573 2.513843 -3.715383 -4.240492 2.4508128 2.8819258 2.7347026 0.476175 1.8577746 6.482136 0.8966562 -2.6682389 -6.117083 3.465048 -0.8531364 -2.2969337 4.707641	Zerumbone is a sesquiterpenoid and cyclic ketone that is (1E,4E,8E)-alpha-humulene which is substituted by an oxo group at the carbon atom attached to two double bonds. It is obtained by steam distillation from a type of edible ginger, Zingiber zerumbet Smith, grown particularly in southeast Asia. It has a role as an anti-inflammatory agent, a plant metabolite and a glioma-associated oncogene inhibitor. It is a sesquiterpenoid and a cyclic ketone. It derives from a hydride of an alpha-humulene.
557678	-1.7742066 1.9004307 -1.5917931 -0.56001574 -0.3489874 -3.0993989 -2.1920435 2.0636427 0.4705798 1.1320419 1.5450002 -3.1850283 -0.42197752 2.9040194 1.1882946 -0.8582663 0.85767174 -0.054675132 -3.2472327 2.9277592 -2.3795023 -0.6145692 -2.3855333 -1.4342531 -1.2059819 -0.9854376 -0.87127954 1.6579398 -1.0256865 -3.3772776 0.47148114 -0.7065581 1.1363273 1.9761844 1.3748974 1.6727369 2.2205174 0.43073347 1.1690308 -0.04405874 -0.56668246 2.1832309 0.36463407 -0.97113025 -2.4251783 -0.33919543 2.463098 -0.72731566 0.3377263 0.69785 2.6506343 -1.0444051 1.0307683 1.716379 0.14441952 -0.7688046 -0.55294675 -1.6589875 -1.6927007 -1.4448464 0.09882493 -1.7324203 0.89091295 1.560824 -2.358956 0.92489934 -0.36578315 0.46013653 -0.15884762 1.231404 0.35771114 0.7361144 -1.9677724 -0.9427874 -1.6603878 -0.048350044 -2.9663734 1.8181216 1.3943434 2.2973568 0.16714889 -1.0148673 0.65080124 1.890215 -0.4391011 0.030100241 0.77608025 -0.1517492 2.0797722 -1.8599086 -1.7695034 -1.9574462 1.3850447 0.52072555 -0.5194067 1.0589063 -0.08151223 -0.55738175 -1.4194714 -0.4818833 -0.86171275 -1.3469576 -2.0813818 -0.49030527 0.7880937 -0.24010204 0.94639856 -0.85050416 -1.5422143 2.4555407 0.5394001 -1.2272031 -2.0077102 -2.1842935 2.2588446 -0.8958074 1.345941 1.836742 2.2337344 1.9158368 0.72783494 -0.81428957 -1.8716545 0.414606 1.7966459 -1.1337981 4.039943 1.879463 0.42861208 1.4692583 1.3056618 1.4241333 -3.9543648 1.7683874 3.92475 1.0995437 0.60841125 -0.87844676 3.6971028 3.315468 0.20109282 0.572348 0.19863725 1.1994083 3.9745553 -3.0565395 -1.8536184 2.644274 -2.4774785 1.0710244 2.9159858 -1.7361134 -4.4249845 0.38513368 -0.17801487 -0.6903884 2.2063997 1.4925042 2.307892 -2.4615448 -1.1938977 -0.50324774 -3.4847748 -0.6720699 0.6099175 -3.9970536 5.5443983 1.6123209 -1.5849421 -0.14991641 0.5921939 -1.3133816 3.7495277 0.0024011582 1.0778635 -1.1559491 1.4094967 1.0795743 -0.6230267 0.42397252 2.0755672 -1.218051 -1.1935096 -0.8788689 2.7212968 -1.1496652 -2.6193466 1.4581634 -1.291802 -0.16945109 5.1877975 -0.60119754 0.30997384 -0.6092216 -0.76657796 -0.5489644 0.28759575 -0.859774 0.27873287 -0.3685631 1.2078574 -1.7179775 0.36667055 1.9182585 -0.5366612 1.84319 2.3040557 -1.8941635 2.6461196 2.302299 0.4132794 1.8934231 1.2623056 2.5544157 2.1976943 1.4492636 -0.82115734 1.0647581 -0.11432564 -0.50033027 1.022845 -4.4570675 -2.9477134 -0.57025623 -2.9492717 0.39417037 0.35256875 -0.43243375 0.076925755 -1.6764853 0.009424416 3.2708738 -0.3211587 -0.67705286 -0.077134795 -0.028871566 -0.40889496 0.35339594 -0.6032147 -0.010733521 0.49496645 -2.7867107 -3.0853417 0.37891585 0.21189426 -1.7264204 1.9461467 0.10951716 -2.7566571 -1.1274519 2.9140801 1.9482011 2.1982934 -0.66174805 -0.97579414 1.1437984 1.0622169 -2.3651078 -0.42016605 -1.8691955 -0.8407061 -0.82897294 -2.638795 0.6848886 -2.2677736 -0.32450736 -0.24227364 0.44752753 0.5338853 0.91615987 0.3707274 -0.21425818 1.7035962 3.3446984 4.2332625 -1.4491553 0.9493167 0.5079473 -2.2959747 -0.69625986 -1.5094959 -0.06370059 -0.55265445 1.8602774 1.5318122 -1.8554074 0.26762122 -0.9202711 -0.014733538 -0.42261112 2.374254 -0.56241775 2.6583185 -2.2687268 0.094932534 -2.658692 -0.24873593 0.44431344 0.791715 1.2224631	1-methyl-imidazole-2-carboxylic acid is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 1 and 2 respectively. It has a role as a metabolite.
440760	-1.5022002 2.8798327 -1.2519797 -4.6799955 -0.8215561 -5.6937428 0.6403899 3.577402 -2.5378177 0.5986248 2.1781514 -6.72081 0.5545585 -1.6981133 -1.7215238 -3.0335045 -0.91177297 -0.3695676 -6.8554125 3.8862042 -5.3009925 -5.250033 -3.177494 -5.2684464 -2.1537776 2.8342912 1.719472 1.4102478 -3.118395 -5.762192 -0.24657065 -2.698759 2.1756084 5.4266405 2.857885 3.443438 -1.7049528 4.2273946 1.4769071 6.6790905 -2.2189698 -0.5042963 -1.7929195 -0.23297945 -7.2942915 1.3604487 -0.6733031 2.1393085 -3.276316 4.294281 3.6110265 1.6120486 0.22733307 3.29053 4.233541 0.28591284 1.604898 1.1213928 0.0026706085 -2.4341013 -0.8771967 -3.9525087 5.478784 5.285349 -4.700896 3.8005157 3.077301 2.2646608 -0.09979506 1.496963 1.8081744 4.4474473 -5.412397 -0.1484614 -3.2407587 -0.74556094 -2.8388317 -0.5768468 -0.13221787 4.230051 -5.58182 -3.1543236 -1.5782322 4.444157 3.16623 -3.272758 -0.35371703 3.7660108 3.5505116 0.6885425 -0.789413 0.56495357 -0.48261732 3.9564197 -0.8183974 1.4240547 1.4329548 -1.647491 -3.134955 0.8634269 2.8382566 2.0753484 -3.2156944 -3.0210607 -1.3918298 -2.2152565 -1.7781928 1.0413439 -0.91451865 3.3155181 -2.9459457 -2.373946 -4.4055347 0.5381048 -0.5569688 -1.3697131 2.139038 3.1819406 2.1913373 4.625054 1.4599782 0.023639232 -4.1876297 -0.9709891 1.4720081 -3.1841445 7.1580644 6.864283 -1.322931 0.5667277 6.5731544 1.0030425 -3.616062 3.7996118 4.6842318 -1.3861055 -1.6857977 0.009041443 10.356385 -1.0876071 -1.0726913 -0.062308256 2.2296684 4.986186 7.283733 -7.831441 -2.6595345 4.122048 -4.3020573 1.3823917 1.2861289 -1.1885929 -5.0263643 1.7047299 -0.15530579 1.1125624 6.2913384 3.6177316 5.1170063 -1.4478852 -6.096766 0.9045296 -2.3117197 -4.1080837 1.0440673 -5.557735 7.8267016 3.4729698 -2.7641883 0.35665372 -1.12755 3.1114366 1.7602364 0.4107656 -0.54873204 -2.0670388 10.121557 5.400784 -6.415144 -8.538332 4.416303 -2.5661552 -4.686411 1.8078215 5.8877807 3.5277598 -3.1710439 -0.31859714 3.299939 3.3815506 6.59831 6.0032015 2.0343218 -4.409265 -2.20461 1.0412865 1.4877547 2.592963 1.7772081 -2.4514549 -5.0575414 -1.2616441 2.150645 2.7698634 -1.0515381 -2.1296113 3.1842396 1.418254 3.5733619 3.1469073 1.2178593 1.3563306 0.4843131 -0.50149566 3.637774 2.070793 -5.7383914 -0.37368935 4.7362227 0.08474399 -1.150289 3.2233906 -4.214558 3.1304698 -8.527081 0.7092082 -3.652836 1.9592743 -5.2068205 3.871745 -0.3301264 3.0356886 -5.7786098 -3.3695114 2.2660928 1.9812914 3.481633 -0.2260574 -1.4027461 -0.41824466 1.6213882 0.2569323 -0.08162098 -0.5552666 0.9251412 -3.6836069 -0.9056852 -1.801759 -3.687847 1.6488438 5.4474077 2.6713314 -0.99528867 3.5283062 -2.281802 0.22278717 5.8308954 -4.2023387 1.0783278 -0.432222 0.25151026 -5.153662 -0.75638443 -0.6671248 2.0416157 0.5328225 4.655888 1.60689 4.823621 -3.573221 -2.5507033 1.0015 3.3567262 3.698628 4.9240403 -0.37863636 -1.4304591 -0.15627511 -1.816584 -1.9498467 -4.5990133 -0.24570985 0.26637203 0.9038836 5.677308 -1.2184974 0.6729877 0.7991989 3.3395512 -0.65209365 8.927863 -2.729107 3.4897416 -3.1366777 -2.1334145 -5.0392504 0.5309699 0.68343854 4.7857966 1.9251096	Gamma-glutamyl-Se-methylselenocysteine is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of Se-methylselenocysteine. It has a role as an antineoplastic agent and a plant metabolite. It derives from a Se-methylselenocysteine and a glutamic acid.
5491808	-5.146828 7.710384 1.3835635 -2.2113812 1.0659674 -24.046501 -3.9546838 1.0824859 10.4717655 2.8035069 7.351789 -13.351503 -8.407802 20.957966 12.489853 -0.7823643 10.643241 -6.487837 -32.631207 14.722398 -8.056219 -18.458923 -6.823915 -9.458593 -6.1140256 1.5573254 -0.7969199 12.598856 -0.7200318 -6.4791975 1.870461 -1.1002747 7.5626926 10.471606 15.237494 4.0897584 -3.0673647 9.666448 3.1092098 -3.0107954 -9.729814 4.7935867 -3.6863325 -7.3416524 2.0783176 -3.4040892 7.9577146 -1.0373197 3.425144 24.00584 11.277289 -2.805952 9.732 4.016745 10.5808935 3.9796963 -9.662357 2.5047302 -5.801749 -2.1172419 -1.2097348 -8.305932 -2.6606731 6.097542 -4.681433 -2.2735746 3.7836332 5.72339 -2.4336052 -1.4816821 4.4843507 1.1936488 -8.039858 5.7447634 -1.9672468 -9.548154 -20.11271 21.640574 7.55278 10.370045 -6.575406 -10.747056 -3.2915192 1.890454 5.336209 -2.3733544 5.1833735 -2.0575168 16.288729 -8.150027 -3.4757657 -8.409645 -0.38404995 1.1465795 2.117022 -2.2598093 8.767213 2.9038308 -3.3333502 -2.4148498 6.7183604 -9.971392 -17.519949 -2.3623044 13.64167 6.3916535 -0.045315284 -4.7210784 4.2303424 1.3630092 -10.856169 3.399394 0.1553688 -1.9759405 19.478952 -11.837793 -2.0600452 1.464433 11.50506 12.607546 12.712667 2.8448656 -13.984751 -5.977955 12.2501335 -22.998373 17.307117 11.068958 -17.193584 8.158923 1.9644941 4.1423755 -17.168346 11.535981 28.466286 10.377903 2.7200778 -6.7039323 13.977404 19.285912 -9.917231 -2.5633514 -0.55134654 7.831446 27.26989 -11.256517 -7.5435524 11.768945 -15.493005 2.238283 16.640047 -0.56045747 -22.16481 6.080757 -6.1362224 8.958475 19.823965 7.2868285 14.029766 -13.144291 -16.473238 2.4254148 -7.2058372 -4.299783 15.563077 -4.8095284 32.64658 11.29897 -8.68043 -4.7027035 7.6884866 11.724917 12.148168 -4.662288 0.11628401 0.48427072 12.769154 9.196836 -6.51128 3.282558 -4.4994235 -0.8148841 -17.411133 -4.3250113 5.0542293 -6.2076483 -3.8061535 -2.0753694 1.1114798 0.28310457 10.151808 2.5160246 3.2720466 5.7742987 -5.9691215 4.346519 4.5727196 -2.0260222 -0.7410968 -1.6034465 2.671648 -9.026507 6.9586835 12.838363 2.684835 -1.2843328 -5.206425 -1.6173544 3.8644793 7.8599663 -1.0093036 4.0560994 -6.504259 -3.3679354 0.16179402 7.753583 -1.9235094 6.2895308 1.5134643 -9.314418 0.51337314 -10.593678 -5.490254 4.2784123 -8.623715 -10.022974 1.3804765 -1.9757651 6.7010756 -3.8960834 4.9072595 11.561635 5.3694596 -1.307838 -7.286654 -0.28931588 6.5624833 1.065268 -10.6347 -7.7306924 -2.6040597 -8.714178 -6.8778925 -1.034189 9.742858 0.30742696 5.2673235 -6.658062 -4.108617 -0.97583354 2.7323554 8.931564 -0.31030387 5.8016663 1.4571732 6.71188 2.5621912 -17.939177 -3.0986638 -3.4727309 -7.517676 -8.936263 -3.9221728 5.3020473 -6.661182 -2.7621284 4.4921346 3.1141138 6.7828803 5.332563 5.237616 -3.5689776 0.028817631 11.92932 21.364922 9.346317 4.382434 0.26310247 8.306738 2.8862135 -9.049083 -10.729345 -5.1182685 7.1493073 12.9513445 -11.82061 -0.65596473 -4.1649103 17.188917 5.018637 2.2039623 -3.509417 21.291952 -3.7889817 5.814914 -14.534649 0.45652682 -6.266464 7.770913 7.457287	Isorhamnetin 3-O-robinobioside is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a robinobiosyl residue. It has a role as a plant metabolite, an antioxidant and an apoptosis inducer. It is a glycosyloxyflavone, a monomethoxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from an isorhamnetin.
122391311	4.75258 6.914645 1.3615625 -4.518172 -2.038096 -4.759835 -5.20802 3.3063836 -7.5990915 7.662411 10.09558 -6.075699 3.9839551 2.3065243 0.81024075 -5.591734 4.3964233 5.317924 -9.640609 1.6897569 -2.5799463 -2.9805832 -1.7561463 -8.63708 -4.545155 5.4934115 3.1916082 10.716198 -3.90924 -6.4279203 -0.5729408 -5.910407 -2.3089924 4.890869 12.091443 5.218723 -0.010582849 7.853676 -0.7638705 4.9403586 0.9921657 -7.388298 0.11882214 -1.4468557 -7.3129234 2.1560564 -0.52258444 0.85506153 -2.1636488 2.4214554 7.8841105 4.0020065 7.013706 5.968519 1.9156884 -4.6655273 -1.4494073 -1.0690179 1.0413603 -3.0340135 1.2822273 -7.414431 -2.4320214 9.994684 2.9750323 0.9932028 2.3580253 -0.18077329 4.9625444 -8.400038 4.141449 -2.5875263 -5.02199 0.76639575 -0.9841703 1.3999851 -3.5627031 8.570538 3.3427467 2.378151 -3.1848965 -0.6368673 2.4098365 8.669032 1.7912548 -0.49795797 -1.6089534 0.1714244 8.663644 -7.4457607 2.626232 4.837116 6.5141935 -2.2815864 -3.2699826 -0.54224974 0.21893373 0.5689539 2.2786849 2.8075585 3.421667 0.26245397 -5.805551 -0.25356898 -6.36343 6.3216414 0.47602516 -0.22394556 4.109995 5.780677 -4.6797733 2.4241693 -10.132257 -4.9038277 -0.35261598 1.406382 -5.5297947 4.23146 6.733824 9.135592 12.66592 -0.12062501 1.8941765 -0.23744991 6.999338 -16.882633 8.795546 10.391905 -3.3326566 9.653075 9.55611 -6.9855714 -4.56807 2.556653 8.488076 -3.2982316 4.280549 0.8832505 10.884331 4.7394037 -2.788135 0.48295152 3.1884408 5.482374 8.850092 -12.408214 -3.6064215 8.978658 -6.8249397 -1.5147139 -0.5191781 -2.0468545 -10.597986 1.9311264 -1.4612234 -0.36010486 1.8654811 7.1668034 12.479864 -3.3329794 -11.006704 5.7931523 -1.8282452 -5.483917 8.312016 0.015852727 3.9112568 9.786426 -4.3532987 4.7330766 1.1064174 7.443754 -0.16322175 3.2455525 -1.2452149 1.9365981 9.527543 3.1267707 -4.68708 -3.5404434 1.4416529 2.7673278 -5.4889297 -0.9985534 5.7506 1.5539607 -3.6634023 -0.7699077 3.7966437 5.575429 1.9844382 10.898467 0.52958435 -0.4624755 0.9934521 5.21428 5.657643 3.4919055 5.3994884 3.062635 -1.3286682 0.03609473 2.3104563 2.7722793 2.477452 -4.4938936 1.0524855 -5.478308 2.5386817 -1.9169848 -3.30981 1.8856086 6.3052797 -9.152545 3.7803137 -3.7260656 0.20053801 -6.914738 4.990862 -3.4633632 -2.5752351 6.384048 -6.010437 4.2637987 -14.372246 2.3871093 -6.365305 -2.1230662 -4.1548467 4.132664 4.334207 1.4561411 0.20747134 -4.097859 2.469689 -1.0793786 9.341917 -3.5596561 -5.825836 -6.0637927 -2.6023703 -3.7644632 -0.6096115 -2.7320292 0.93104583 4.1061544 -0.48995748 0.5527983 -4.415666 8.195083 9.014381 2.4679348 -1.5265996 2.9225328 3.911598 -3.403656 9.504335 -4.1552515 -8.647692 -5.9074297 3.7153523 -5.477495 -3.343549 -3.5283806 0.8820958 2.7100446 5.650539 -3.7850237 7.9837666 -1.2379363 -5.1728916 -2.3526924 2.1628475 3.0964353 -1.4690167 10.759668 0.36104926 1.6935732 5.564502 -4.717605 -8.236731 5.05619 -4.010898 0.71079874 7.4694915 5.3781085 -0.23685324 -3.8603997 7.671379 7.062698 5.3392234 1.9862461 5.5773387 -0.41281497 3.7645497 -3.1401694 3.2374382 0.5830351 1.8914175 3.1941457	(5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoate is an EpETE(1-) that is the conjugate base of (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, an icosanoid anion and an EpETE(1-). It derives from an 8(R)-HPETE(1-). It is a conjugate base of a (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoic acid.
49867612	-1.8891938 11.758779 -4.4887595 -4.836181 -3.237425 -6.3599734 -8.571454 5.55481 -1.6556605 3.1085505 9.616328 -13.896204 -1.2917984 16.373978 3.3301897 -2.643625 1.909981 -0.20740907 -20.13033 6.2585692 -7.623556 -7.0509777 -2.867079 -7.1676154 -4.2469916 1.9670582 -0.048506536 7.21536 -1.7124794 -12.431629 3.1066418 -1.9238806 -0.24516732 10.533056 7.6125994 8.001212 -1.4827821 6.086848 -3.1139722 -1.1711626 -1.243481 1.207986 -0.79486006 -7.0088267 -3.8582861 2.22893 6.5728908 -0.18307102 1.3628197 6.4611397 8.346135 -2.1058674 4.2597923 5.587535 1.298934 -1.9514997 2.3599117 -3.3381007 -5.641623 -2.584102 -3.7894702 -3.143948 4.0998845 6.601894 -5.635471 -1.333641 2.5998595 3.2491488 -3.8491728 1.5050051 2.3858364 2.4334617 -5.862653 -1.3421093 -5.3706017 0.54653513 -4.4433284 7.5973067 9.175959 8.322829 -2.4370916 -6.553621 4.114696 4.1920905 0.14247781 -1.1463362 5.728945 4.4342813 9.898963 -5.563053 -4.394304 -5.9324203 -0.14248784 -0.7507039 1.9346622 7.818304 -0.2645455 1.4415002 -2.2456777 2.3951533 -1.4137695 -6.760803 -8.409388 -3.394443 4.4791956 -2.6605139 -0.70392823 3.0152948 -1.6942085 2.9270487 -6.1470456 -5.285573 -7.5966845 -6.387726 10.403018 -3.9305165 0.21383475 4.631228 2.8870537 9.227666 6.487976 0.5363276 -11.96243 -1.3520274 6.983556 -6.974591 12.480022 9.195858 -1.9740748 5.098566 8.397749 1.9358904 -13.766321 3.6949658 14.735037 1.1014849 1.3788784 -1.5351229 10.837785 7.535468 -5.6418114 -3.9981995 -2.641799 6.426052 11.256373 -6.2846785 -2.5911489 6.243875 -7.264724 0.33422607 7.2525578 -0.8164325 -20.157364 3.083243 -1.066429 -3.184387 7.961894 3.7793388 4.473555 -9.38746 -2.326059 -0.5684214 -11.416928 -4.3690886 6.112205 -6.1086197 13.451776 5.0806494 0.04067579 3.2938268 0.68606055 0.70861596 8.3599825 -3.3143647 0.9428865 -1.8191854 9.204984 6.5295343 -3.4866674 -0.10589446 1.404561 -2.9844046 -5.5051756 1.14455 5.7679625 -4.102173 -2.8358653 7.157715 0.99462026 -0.1708414 9.442838 3.051455 -1.3402561 -2.6933699 -0.9647087 -0.12421257 -0.943006 -2.4794192 -1.9864817 -1.5536023 5.315969 -4.150307 1.9196799 2.0329623 3.1035438 3.4318419 -0.9505029 -4.2766395 6.95299 1.5093539 4.209875 7.9457655 5.4543867 8.704243 4.620734 5.130407 0.09043172 8.415472 -0.91615397 -3.6577377 -0.6634495 -13.032949 -5.3296776 -0.27033627 -10.673255 -2.2958713 5.4199696 -5.7010565 -0.56116414 -3.3763497 1.0816729 8.284577 -0.13086447 -2.4434295 0.44564545 -2.0761695 0.6948791 1.8797791 1.3328425 -2.2387495 1.8394884 -9.001034 -4.3642745 -2.412431 4.119966 0.7634053 3.0849257 2.0750568 -2.6340652 3.8969653 7.985949 3.7806427 6.2120895 5.415932 -3.4566817 -1.8379792 3.9091778 -5.3001366 -0.94675756 -4.727044 3.1819375 -4.286942 -6.586686 6.226255 -6.188289 4.67309 0.8852329 -0.9887214 3.3887327 2.8989537 3.5455236 -0.8005283 -3.2171752 5.132535 14.283808 0.5926922 3.3721223 -0.43034577 1.4310397 -2.9015126 -5.488205 -4.461507 -1.1083188 6.884467 8.219615 -2.1995142 0.220373 0.28100246 7.3264627 0.79405427 0.49136358 -1.0684867 12.133582 -10.121314 -0.19921984 -9.392447 -1.6172273 4.214693 2.2668695 2.5255039	Roseoflavin is a benzopteridine that is riboflavin in which the methyl group at position 8 is substituted by a dimethylamino group. It has a role as an antimicrobial agent and a bacterial metabolite. It derives from a riboflavin. It is a conjugate acid of a roseoflavin(1-).
5460267	0.7002021 1.5861057 1.576036 -2.8483343 -0.61542135 -2.251454 -0.63799417 1.9310417 -1.4023298 1.8667266 1.5233222 -2.5066867 -0.59310514 -0.9921439 -1.0957364 -2.514645 -0.122924566 0.5589998 -2.5999007 0.599459 -2.8193903 -2.3474195 -1.5937209 -4.2554026 -0.7386213 2.5277996 1.0744842 2.6797109 -1.4647903 -2.8683236 -0.9568604 -2.8494325 0.12126978 2.4195755 2.4445043 1.4799409 -1.2321149 4.695574 -0.6474485 3.5033023 -1.772593 -2.4821546 0.70428133 -0.27917576 -3.2563694 1.1004397 -0.42638776 1.0931258 -0.62928826 2.1752486 2.3166046 0.69435215 2.201519 2.3236287 1.4886454 -1.3013204 1.2217813 -0.8817134 -0.28695098 -0.9407956 -0.24305505 -2.5527327 0.5332534 2.6233652 0.83944726 -0.095224336 0.56646556 -0.6507981 1.210145 -1.1630805 0.8032298 0.7275346 -1.9165988 0.55394953 -1.9093268 -0.95461094 -0.7135912 1.5764536 -0.116224974 0.17544566 -1.6782434 -2.401636 -0.7371572 0.95346916 0.99518627 0.11615374 0.3103512 2.2876506 2.3453887 -0.95237523 -0.21362902 2.2111964 1.004403 0.1223462 -0.497581 -0.056076795 0.691627 0.017257698 0.5454848 1.3353893 1.6905915 0.7658435 -2.2287786 -1.0399762 -3.0423248 1.1905465 0.36826006 0.19603637 1.4445059 2.2565765 -1.8069283 1.108021 -2.5564742 -0.68282366 1.0945894 -0.6644286 0.50156116 0.5214423 1.1417351 3.0259476 3.9095 0.5488356 -2.7448664 -0.5323896 0.2437582 -3.497222 2.4430172 3.0332077 0.0050217807 1.4303917 3.2228727 -2.1045415 -1.9240277 1.2000177 2.3765082 0.37330714 1.5149436 0.12937437 5.9667654 0.32017067 -2.2810283 0.61770207 0.31156123 2.6675823 3.9438696 -4.556359 -1.6484125 3.5257366 -2.0249906 1.3699383 1.4474205 0.065090105 -2.9136922 0.12629826 -1.1732785 1.2296934 3.234209 2.9528754 4.713997 -0.16881597 -4.7166204 0.8070921 -1.7094796 -2.759133 2.0630357 -1.3680907 2.631454 2.5744615 -2.1191425 2.6367393 1.2785556 2.2098556 0.39256722 0.2846591 -0.59301853 -0.59776795 4.026515 2.468242 -2.4997454 -4.1129065 1.1924977 -0.20985809 -2.1680562 1.0793674 1.7979823 0.57414335 -0.77534086 0.92755836 1.0286224 2.6019552 2.297267 4.4548583 -0.7580808 0.74307406 -1.7777239 1.2021754 1.0527779 2.2883072 1.0749443 -0.25995368 -3.0732253 -0.6026181 1.8591229 3.2631876 0.15979162 -2.2156925 0.49657702 0.59712034 0.50068843 1.2249945 -1.0274259 -0.11000707 0.6292369 -2.8100042 1.0226784 -1.1742768 -3.2802176 -1.1464173 2.6068645 -0.6542027 -0.72199655 1.5223907 -2.2036731 2.5803905 -5.270669 -0.25139213 -0.6076377 1.1439496 -2.0978034 0.95345914 -0.25023443 0.48961323 -2.2201998 -1.2174268 0.460013 0.13753283 3.850811 -0.2611719 -1.0993079 0.6441587 0.7698462 -0.9411347 -0.05550699 -1.1014754 2.129211 0.03272125 0.7615945 0.31517273 -1.4561737 1.4201642 3.236171 0.10212085 -0.71304715 0.94173026 0.6024571 -1.0023098 2.6442251 -2.6448956 -2.0022397 -2.0273628 0.83797014 -2.8502696 0.31625596 -0.8956052 1.277288 0.6223097 0.822383 -1.573735 2.7457817 -1.4908432 -1.9748721 0.13095437 2.5946655 2.064607 1.65302 3.240191 0.07680014 -1.647175 0.23688364 -1.231436 -2.1490352 -0.2075866 -0.8284693 -2.032842 3.374347 -0.23998345 0.46535414 -0.4494789 2.4536023 1.39084 4.0236335 0.9760019 2.3263843 -0.50873697 0.64406276 -3.162828 0.95013815 0.07483895 2.9897535 2.13247	6-hydroxyhexanoate is a hydroxy fatty acid anion and the conjugate base of 6-hydroxyhexanoic acid, formed by deprotonation of the carboxylic acid group. It is a medium-chain fatty acid anion and an omega-hydroxy fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 6-hydroxyhexanoic acid.
5484172	-2.985413 7.2006717 -2.114068 -5.178445 2.5399399 -8.201125 -8.571978 2.7995918 -2.831814 -0.0009936765 8.010855 -8.347522 1.8885132 8.639444 3.31733 -1.0510284 -0.70532787 0.2806083 -13.325961 6.2607417 -7.8204246 -2.1721568 0.007926809 -8.900948 -3.1515465 -0.98150206 -1.5260246 8.690763 -2.6858368 -4.27206 0.54471654 -0.85544044 4.5166516 5.9668865 0.43108454 5.421502 2.8661191 2.8604496 1.5953887 -0.89215225 -3.180371 3.940546 -0.96418303 -5.624601 -2.8805337 -5.6146693 8.759289 -4.8444395 -0.20929387 4.6715665 8.034717 1.458431 4.0517793 3.5845613 0.94922936 -0.5128096 -3.4342241 -3.4609535 -6.1593857 -1.0927033 -3.0416925 -0.88563216 -0.37028384 4.1724486 -2.1152177 1.3840616 0.90534544 -0.12051888 0.20841824 3.7542555 0.49340096 4.1941915 -2.5853703 0.7733716 -4.834724 0.77685356 -6.5228157 6.852475 6.671308 8.143295 2.4768348 -3.8639157 1.5953425 -0.799154 -2.4551477 -1.556661 -0.4637938 0.96606934 9.906667 -2.2403216 -4.5641456 -9.376056 -0.14365736 2.6317182 2.1424353 2.0726962 1.3057183 -0.10550417 -6.5358 1.3423705 -1.0732582 -3.2659497 -5.909622 -2.774105 2.3039634 0.78668046 -0.043595165 -4.426374 -0.29533347 4.3642426 -2.8825083 -6.700587 -5.7675467 -3.1273458 5.781204 -3.7677863 4.2938876 3.9216979 1.955974 4.8783426 3.494611 -3.465254 -7.738884 -3.1260092 9.110366 -6.390417 10.071471 6.80246 -0.5788929 0.09251639 5.4351926 0.2384447 -9.935999 3.886034 8.4626045 5.2434096 -2.746274 -4.8515954 4.6944947 4.742093 -2.369593 -0.80219275 -0.71908975 4.1551094 11.071447 -9.881626 -2.561516 3.0606153 -7.6969004 1.5689986 8.624139 -3.365274 -12.265583 1.7379439 0.36047867 0.0026858598 5.1507874 1.2933658 2.002384 -7.844019 -0.758364 -1.3059473 -5.8147216 -3.2530906 5.009289 -6.163631 12.959133 5.1096473 -3.5909786 -2.7487383 -0.2638554 -2.1249242 8.338385 -2.3836825 3.9726405 -5.6957326 5.66771 -1.9127283 -5.3566804 -0.22004718 6.3616185 -0.2688889 -4.7338324 -1.7716091 7.01453 0.7000568 -7.9368477 3.8285115 -1.9835608 -0.12509933 11.796372 -1.8126756 -0.6032871 -4.0389924 -4.487382 -4.0286193 1.5328745 -1.8719853 -0.7691846 -2.872345 1.9834096 -7.813639 2.6147456 3.4025128 0.17807184 2.592651 -1.0794219 -1.2221155 8.3425865 3.7793038 -3.2236016 6.736647 3.1393683 5.6358128 6.10018 4.9403687 -3.864284 5.3178315 0.21776365 -2.4633195 3.9105685 -12.980737 -9.771308 -2.8181756 -8.869042 0.72590315 7.284095 -4.7239733 1.9136006 -2.6209722 1.7519829 11.946317 1.1941098 -5.0396953 -2.249629 1.2532973 -0.1773358 1.3704525 0.40712792 1.6528285 0.9612528 -5.1226892 -1.391758 0.20002747 -0.33207107 -2.3429835 4.609477 0.04623446 -5.1991634 1.6226743 1.081788 5.429356 6.336852 -1.7368025 -7.3790245 0.33246863 2.9885445 -4.9488554 1.5639536 -5.0091662 -2.2758994 -1.7586123 -5.7112136 4.733045 -6.71459 -0.438736 -3.2629921 1.2443428 0.58055294 3.3854933 3.527971 -3.0596209 1.5561825 8.495448 14.776382 -5.6223516 4.6952767 4.1465087 0.2529367 -0.50423527 -7.055965 -9.027052 -5.092869 8.333613 4.061718 -1.4741344 4.4855795 -3.236578 3.2743416 -3.0742009 2.8379626 2.127657 7.048149 -6.1051354 2.0158172 -4.15923 -0.6949373 2.502445 0.12261027 3.629298	Quizalofop-P is a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid that has R configuration. An acetyl-CoA carboxylase inhibitor, it is used (generally as the corresponding ethyl or tefuryl ester proherbicides) for the control of annual and perennial grass weeds in sugar beet. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is a 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid and a quinoxaline herbicide. It is an enantiomer of a (S)-quizalofop.
52921994	4.4270267 11.758279 0.29749274 -6.4892383 -4.8202734 -7.8860354 -7.854972 1.3579185 -11.415961 7.996073 14.051785 -7.012129 5.368132 5.1722317 3.5857265 -3.566057 7.084695 5.587036 -15.908796 5.41966 -1.7773852 -3.5579417 -0.60430956 -9.284974 -8.193564 5.223875 5.203545 14.086231 -5.8513446 -6.8558025 -0.16426618 -5.55701 -5.179299 5.4883738 16.838516 9.612261 1.1910197 6.575666 -1.0293155 5.128894 2.9317687 -7.940725 -1.9928677 -0.48896602 -9.130951 4.0635624 0.16181885 1.6709101 -3.9795847 3.5296102 9.367702 7.0761795 6.9844575 6.398527 1.4159746 -4.617319 -2.577955 2.8528934 1.9296434 -6.3654017 1.126833 -10.404772 -0.6934935 12.111482 1.2295469 0.8333439 4.552882 0.847651 4.766248 -12.3658 7.328769 0.30939728 -5.969502 0.236272 -1.7181146 4.1398125 -6.2435503 9.597503 5.2414403 4.989881 -4.2882447 1.3301451 3.8373866 12.600783 2.339802 -3.2695124 -3.9629228 -1.8207645 11.64379 -8.407143 2.3357267 0.79662037 8.640551 -2.8132386 -2.3402765 1.9205078 -2.2693624 1.1317031 -1.8993299 2.900593 5.350919 -0.9353685 -6.676582 -3.5160394 -5.8532763 5.753409 -4.342417 3.1902423 4.5478525 6.092697 -5.9186935 -1.943457 -13.257662 -6.6292615 -1.7097766 1.7348634 -10.708015 9.766639 6.2600603 10.994436 13.842898 0.17203265 5.394349 2.9401562 10.53973 -19.408474 10.767961 14.841888 -8.202646 9.625066 10.335786 -6.488035 -5.022297 0.91497785 8.979605 -7.3460402 1.9957378 -0.5627695 13.040125 4.1657248 -1.5540081 0.34312826 4.268425 6.093875 9.0199375 -17.026247 -4.4672103 8.96925 -7.600019 -2.4657722 -2.4646974 -4.143746 -12.588034 4.0404596 -0.15128154 -0.49655342 -2.1098351 9.796704 14.293666 -3.8243873 -10.793362 8.722845 1.7877626 -5.4269843 9.449434 1.6266335 3.4445622 10.120743 -1.9808037 4.8836327 -2.82906 9.899347 -0.85165465 3.2031648 -2.0488253 3.8742673 13.141165 3.7033503 -6.108509 -4.8877926 1.1728425 2.085129 -8.561047 -0.40877897 7.711351 3.1914396 -5.77345 -2.9825816 4.669969 7.5353913 3.9217126 11.458635 2.6668987 -4.782577 5.4854136 7.751053 9.136442 3.0787337 7.0871525 2.2933326 2.921248 3.884518 1.6281537 -1.7648761 4.7416363 -4.3964987 1.279141 -7.851798 5.970947 -4.3946342 -0.5846966 3.748195 7.9914207 -8.950787 5.191704 -4.092391 2.8604946 -8.21089 6.2631845 -4.6526923 -3.5162966 10.103004 -5.260399 4.0734725 -15.985579 5.7754345 -9.882113 -0.07304627 -4.5320086 7.307549 6.4604397 2.6001616 1.0705768 -5.203018 5.107196 -3.2173455 7.8899317 -4.6179204 -9.849706 -10.730819 -4.803856 -1.3900597 1.813715 -4.4189487 1.0750982 6.28164 -6.0382442 0.011233274 -5.4380403 12.215599 10.415857 3.1881583 -0.5590189 3.671696 4.2847695 -7.494977 11.846426 -0.55788356 -10.078559 -5.0874 6.3378553 -5.426114 -5.0791464 -4.263078 1.0661666 4.6065874 11.864034 -3.2196665 8.923932 -3.2933009 -4.6040335 -1.7177912 -1.8024018 2.1654894 -0.47278678 14.127276 0.20894867 4.124034 7.374363 -5.5575905 -9.25022 9.376962 -3.7060118 5.0386057 8.468143 8.153719 -0.6245362 -3.575755 8.804433 8.428137 4.85097 1.2973279 5.7431817 -3.2930253 2.0878015 -0.76338214 0.49766603 2.0368066 1.786715 0.7534896	(4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 21S-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21S)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21R)-dihydroxydocosahexaenoic acid.
25104	-1.244953 0.77862203 -0.0724449 -3.5136306 -1.248533 -2.357051 -2.301064 2.0630386 -2.869569 2.307896 6.7310925 -3.7261548 1.7257417 5.138777 4.230402 0.06591904 4.8761926 -0.084190086 -8.649091 2.3608432 -3.933553 -4.740064 1.0320617 -5.497404 -1.4238905 -0.80989724 2.2947197 7.364689 -3.2409775 -1.9830527 0.83856475 -1.0082362 1.927366 5.6874804 1.6579777 5.13914 2.3102288 1.4503958 -1.6879187 0.49111196 -2.0523553 0.112981826 -0.48985016 -4.6566334 0.1370118 -1.0362611 6.653583 -2.3197532 0.30625615 7.4225273 4.6973095 1.6330895 2.938376 0.5744769 0.27978802 3.6414561 -1.245129 -0.34033012 -0.8130757 -2.0068676 0.30341864 -3.2744231 2.2596853 3.365708 0.16114378 -2.0590096 2.503664 0.06166754 -0.7804861 2.8102953 1.3509933 2.9720662 -3.1851459 3.2753963 -1.4408219 -0.74182904 -4.195507 3.7731595 5.1086645 4.244088 -1.0207381 -0.4177831 0.72327703 1.0584468 1.3725638 -3.0469768 1.701422 -0.77524525 7.607872 -1.3231226 -1.5834265 -4.6342044 0.8984265 2.8131297 1.8943435 3.96068 1.7035532 2.5555913 -2.0631366 2.1013513 2.2796183 -2.8306897 -2.8540616 -1.9678676 2.2707384 -0.10419142 -4.31439 0.4730154 2.0948672 1.8886313 -4.810784 -4.9967 -4.750996 -1.8294694 2.1239076 -1.8436432 0.63106835 0.15129991 -0.5440001 4.146394 0.58416903 0.05073288 -2.474321 -1.3318633 2.7295213 -4.9268637 3.532767 4.4640903 -2.8530374 3.8097067 2.5954468 -0.7712409 -5.669041 0.06813343 3.3527188 0.95583296 -3.3228683 -0.4258269 4.6735916 2.472802 -5.6764827 -2.847657 -0.29520214 3.280616 7.243838 -8.846876 -1.9856426 2.0836797 -5.7879066 1.849914 3.484599 -3.0079296 -9.31393 4.535527 -1.5382149 1.3377111 2.1639209 2.244961 0.66389334 -4.7187605 -0.37340176 0.35888615 -2.4438477 -3.8086858 3.1410582 0.42670673 6.903064 4.6052623 -1.0671288 -3.382752 0.31821403 2.853076 2.65711 -1.7120169 0.81478274 -2.017312 5.126377 2.9915113 -4.784779 0.22600345 4.1134276 -2.8845055 -4.5533943 0.6580565 2.048867 -0.74121225 -2.4569209 1.6595129 -0.36191174 1.8003641 2.0826697 0.69813305 0.6135356 -1.6413821 -0.8147501 1.8158545 1.7542839 -2.339277 0.6360589 -0.3272556 0.5538284 -4.2348785 2.6256552 1.6263393 -2.2573204 -0.9187744 -2.2140958 -1.2891098 3.286067 0.6202267 1.7972717 3.8776255 -0.5390541 0.66356236 1.4821558 2.0395138 -2.4310803 3.9775581 1.0577735 -0.46785402 2.920528 -3.6723983 -2.4812965 -0.15584892 -6.6848826 -1.2781088 3.0639358 0.21558625 0.26475084 -0.48968926 1.8984218 6.05758 0.34605262 -1.8512336 -0.5559152 -0.22549078 -0.55353934 0.83092487 0.25522223 -3.2119055 1.1908638 0.35229245 0.8985913 -2.6743722 2.8279681 1.2311957 -0.28491333 -0.7624704 -2.3756495 2.903001 1.4160345 6.7961636 3.3047025 2.1245291 -4.3010125 -1.4517266 1.1567814 -3.7478323 1.1897644 -0.2769507 0.05023253 -0.75549346 -2.9789486 -0.45319954 -2.9230204 0.78193736 2.313737 1.1740601 3.538904 1.7903664 2.1917915 -2.6821988 -1.6438941 4.068408 6.4117937 -2.8311164 0.030986875 3.1587305 2.0096262 0.4756934 -6.753262 -3.444536 -4.845224 3.1654215 5.809529 -2.3677466 -0.2673643 0.4573674 6.1413565 1.7834079 2.9573236 0.6224598 6.266871 -3.6817644 -0.7274894 -6.2696357 0.7793797 2.4885383 1.672345 1.1829325	Colterol is a member of the class of ethanolamines that is catechol in which the hydrogen at position 4 is replaced by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, an anti-asthmatic drug and a bronchodilator agent. It is a member of catechols, a secondary amino compound, a secondary alcohol, a triol and a member of ethanolamines.
77547	0.31782514 3.0091534 -0.82633287 -2.779652 -0.076705635 -4.5015154 -2.9114566 1.8253952 -1.1213852 1.6444451 4.828324 -3.6386516 1.9702854 3.6032345 2.6794233 -0.1335394 3.0224164 1.0791752 -6.1181064 2.3968184 -1.7074206 -2.377506 1.0314713 -3.6872778 0.46580663 -1.6330447 -0.44179788 4.5576935 -2.154215 -2.501699 -0.18459857 -1.6481189 1.0723127 2.771072 0.779559 2.1169705 0.708009 2.104441 0.9917158 0.1350196 -1.6786175 1.8849912 -0.107556745 -4.0816083 -0.08093333 -1.4807687 3.3461049 -0.88634396 0.14334314 4.3294964 4.18765 0.31176844 1.2625145 2.4962997 0.065190256 -0.13041943 -3.2071378 -2.7056398 -1.5682929 0.08014864 -1.0845892 -2.2969058 -0.56971985 2.243537 -0.22787261 0.27916235 0.91066957 -0.04461813 0.20339759 3.0024734 1.1021528 -0.30678946 -1.21882 1.5323364 -1.5945357 -2.143048 -4.2722435 4.2523656 3.4051716 3.7472565 0.071623795 -2.4035878 -0.31771505 0.3962943 0.083196394 -1.326239 -0.16826239 -0.31327698 5.8847337 -1.6972077 -0.45740563 -1.9759157 -0.14237177 1.7383984 1.4103342 0.9685854 1.8348038 -0.21650657 -2.1770952 -0.2384736 -0.029744018 -2.8619597 -3.5863311 -1.3474733 1.0455579 0.3569402 -0.34205025 -3.2640767 0.173125 0.594859 -1.5674018 -1.9289147 -2.4833584 -0.033284523 3.558794 -1.3833873 1.3306189 0.3963014 0.88718706 2.782343 1.773127 -0.6606293 -3.0202534 -1.8098805 4.012609 -3.7068777 2.9199467 3.3706264 -0.13269427 2.093358 2.308547 0.6682448 -5.022422 1.2093654 4.345521 3.5874007 -1.5438999 -1.1262392 3.2752326 3.8197129 -2.040995 -0.35279235 -1.6862668 1.2587925 5.4771676 -5.369157 -1.4141227 1.488993 -3.566188 1.9594797 3.9675975 -1.0841618 -6.570557 1.92039 -1.4649022 1.7755724 3.5568252 1.6396663 1.5847323 -3.6771572 -2.8404365 -0.24657413 -1.286657 -2.0417097 3.5879545 -2.0160263 7.113817 3.2724068 -3.6832383 -1.6574287 1.082784 2.0728312 2.8294542 0.6149144 0.5782424 -1.0297748 3.7356472 1.8971107 -3.0881634 0.12573439 3.025877 -1.110534 -5.2609296 -0.8721065 2.0796046 -0.6218621 -3.4170492 1.7314353 -0.9557547 1.5384809 2.9297872 0.83149433 0.67507094 -0.16888814 -3.2165759 -0.59575105 3.4469786 -0.33393094 -0.52059627 -0.53837806 -1.1328512 -4.650793 0.99967873 2.6629221 -0.89293236 -0.06878792 0.6997223 0.031853065 2.9844053 2.4667315 -1.4566648 2.5336552 1.0701023 -1.3996141 1.9983997 0.9777323 -1.9851478 0.82463753 1.8982652 -1.3075104 1.3056053 -2.190974 -3.8715045 0.40409017 -5.1279397 0.13054913 1.8901229 0.049512286 0.48704213 -2.2465105 3.1028376 4.456701 0.35283518 -2.1824713 -1.7888166 1.4450208 0.1726359 0.30836686 -0.37136626 -1.6172564 0.549665 -1.2737712 -0.9613505 0.56562585 0.028349385 -1.8424718 1.9418473 0.19984794 -1.3802291 1.8392959 1.9951177 3.3665044 1.0584828 -0.7860053 -1.8496467 -0.40794626 0.70287627 -2.9216356 0.6231677 -2.4594522 0.11899366 -1.9231727 -3.5900044 -0.04971525 -2.6431093 -0.40506375 -0.52690005 0.5129597 1.379154 1.794237 1.518955 -1.8548826 1.1009346 5.24577 4.3248277 -1.4172056 1.2429342 1.7177565 1.448348 0.23793276 -4.2979436 -3.3762717 -2.2595747 3.0625856 3.1603708 -1.8471279 2.8539364 -1.6563158 2.7826307 0.6796018 1.8230498 1.3863244 3.9043536 -1.014374 1.5070295 -2.8603716 1.789898 -1.5060012 1.4040761 3.0674813	Ethyl 3,4-dihydroxybenzoate is an ethyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with ethanol. It is the anti-oxidative component of peanut seed testa. It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor, an antibacterial agent, an antioxidant, an apoptosis inducer and a plant metabolite. It is an ethyl ester and a member of catechols. It derives from a 3,4-dihydroxybenzoic acid.
5282799	3.5759714 4.3354225 1.0786469 -5.8403296 0.082594275 -3.7941003 -3.4208727 4.299336 -6.324835 4.676772 6.4079957 -6.249082 3.3185952 -0.6863036 -0.11803455 -4.654728 2.299577 4.9742 -9.114303 0.644521 -2.513242 -3.165179 0.08805895 -9.891632 -2.9991639 4.8437815 2.1189454 8.386897 -4.961736 -5.6480656 -0.175747 -3.4156194 -1.0970125 5.160056 8.067847 5.9456105 -2.378763 9.274061 -0.28061518 5.4869447 -0.42461842 -6.3608494 -0.32861477 -1.3569735 -7.5750446 2.4239855 -1.5565467 2.0251815 -1.2428306 3.1132023 5.4868445 4.128613 4.699591 5.3719335 1.5501872 -5.374351 -0.6035824 -0.74779785 1.780071 -3.6182191 -0.19534738 -7.8320794 -0.27425164 10.040338 3.9145322 0.8875642 0.44140148 -1.0238962 4.0834403 -4.5135527 2.7239366 -1.7354788 -4.438536 3.000979 -1.5477852 0.5519662 -2.0235326 5.6631722 2.277047 1.9877595 -4.4753346 -0.5060857 0.75572056 7.8982925 1.2892239 -0.61241865 -0.49131337 0.9358018 9.212601 -5.266167 2.566192 5.063816 6.1507673 -1.0847603 -0.29930413 -0.6292392 0.16944546 -0.2579644 2.854954 4.614725 3.6611705 2.2970614 -4.78003 -0.95944965 -6.5601907 5.6119313 0.06289974 1.0745639 3.5813925 6.0714445 -3.5921843 3.514024 -8.101437 -3.262989 -0.77638096 -0.3435288 -2.8948522 5.1256824 4.7312374 8.539858 9.965835 1.5898669 -0.7283967 0.21480115 4.465699 -13.277307 6.078526 8.873865 -0.9999963 6.038525 8.86766 -5.675577 -3.6260333 2.8955 6.087819 -3.3903942 3.0862858 1.7161161 11.511454 1.7666098 -4.5019135 1.2005396 1.3737936 4.031545 8.144714 -13.236866 -4.9412518 8.067134 -6.966283 -0.105927825 0.16436043 -1.3120298 -7.1160097 2.959668 -2.0512774 1.1893529 2.7210636 8.053191 12.436684 -1.0238925 -9.739952 4.0209336 -2.763545 -5.251758 6.9817066 0.33338895 3.9681597 9.183327 -3.6494613 5.329738 2.2643461 7.39476 -0.7760935 2.4472764 -2.3056438 1.2238075 11.138897 3.4192832 -8.244556 -7.599312 2.0182018 0.99527407 -4.8733945 0.44413728 6.1064725 4.013852 -3.5817187 -0.36857134 3.0308478 6.4811935 2.3202057 10.538673 -0.75740296 -1.8175753 1.2648146 3.1121974 3.8377013 4.5804167 5.4496317 1.8458042 -3.2117398 0.7846493 1.9628075 1.7328929 0.62895775 -5.8492117 1.2862892 -1.8154978 1.8346262 -0.5186141 -3.2003582 1.7435277 5.3797593 -8.066427 3.451477 -3.4031959 -3.4972475 -3.9170785 6.987705 -3.151812 -3.0185564 7.356588 -5.292561 4.230754 -14.042175 3.0760932 -5.015536 0.23460531 -4.385238 5.288533 1.5966184 1.6464825 -2.573692 -3.6125882 0.8813306 -0.05989509 7.546766 -1.5988816 -4.4335613 -2.9602704 -2.5482428 -2.1314445 1.7095177 -1.93973 0.8350863 3.5611346 0.70329684 -0.9305633 -3.9912167 7.333469 6.0499473 -0.47377282 -1.092896 1.5989476 1.7689306 -3.6844535 7.067391 -4.2820764 -6.668593 -4.941882 2.344975 -5.6232595 -2.2881408 -3.2535782 2.7334306 1.4734823 3.8193135 -4.9139433 6.572305 -2.246489 -4.655672 -3.0538807 1.6781815 2.5930085 -0.9847733 9.497691 -2.7136517 -0.5660933 5.321238 -4.2909503 -6.4164205 2.5002663 -2.6499507 -1.0937132 6.4419007 4.214955 1.5265843 -1.5040624 6.204364 6.102068 6.702745 1.7362905 3.9389849 -0.08484886 2.4240913 -3.6821642 3.6391807 0.93701565 3.6696594 3.903912	Dihomolinoleic acid is a octadecadienoic acid with unsaturation at positions 10 and 12 (the 10Z,12Z-stereoisomer). It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a dihomolinoleate.
70680255	5.755294 8.590383 -2.0329263 -4.2684627 -5.6768727 -11.387168 -9.433858 0.48908323 2.0368583 11.000165 9.922173 -5.2473464 -0.8689783 10.794246 5.476585 0.23082945 13.203534 -2.3334455 -12.73538 7.593555 -5.638397 -11.5247555 -10.1407175 -1.3974285 -8.460737 -0.43521103 0.08731943 15.868919 -2.0690138 -9.509393 -0.8050157 -0.22062176 -0.94700277 6.0423555 9.698795 1.6789715 -0.18452947 7.734548 -5.073204 0.93123555 -7.884158 7.06721 14.318723 -3.7556562 -0.8116385 -3.9517207 4.29353 -2.8807724 -4.712045 6.052865 9.726141 -7.2311716 6.2906737 -1.2532989 3.0172203 8.007549 -4.389501 5.303823 -4.3558064 0.80919755 9.04457 -6.1709633 -4.7097697 14.0055485 -6.527488 -1.1574183 1.5127367 3.3604867 0.8549297 -0.62257576 -4.8257127 4.4495373 -8.163107 1.3838341 4.849504 -4.630333 -5.6260285 10.84972 5.114675 8.501244 -2.8269775 -3.928535 -0.019376881 9.2678995 0.015470922 -9.636679 4.923971 -5.4666176 15.081915 -4.9170823 4.0355163 -3.2738478 -4.5173345 5.0104804 -2.850854 5.7171326 -0.48522538 0.50424284 -8.606327 -3.458748 -0.45316967 -10.997814 -10.2934475 -1.0922585 7.9773927 4.1589675 -6.5646114 -13.21654 -4.956244 8.276497 -8.047574 1.0781112 3.363202 -1.5277301 11.989331 -6.6456614 1.6073189 0.49026245 4.1641197 8.864613 1.4896853 2.8432443 -5.826824 -2.3046727 11.395042 -13.497923 11.092139 6.188773 -3.3003557 9.259097 3.8540154 3.9713018 -13.62991 4.805238 12.015244 5.575908 3.0619452 0.5271329 9.541678 10.71464 -5.8000784 0.3191284 -0.35661632 4.336887 5.30474 -9.650516 -7.647792 5.2707267 -6.259755 1.4687746 0.88443506 -3.8155732 -10.694217 2.2367663 4.278829 0.4096835 7.269038 4.5037813 7.5271378 -6.8957458 -8.201132 1.1258298 -8.242841 -4.462475 -9.6046095 -2.2414086 15.496843 4.2732015 -11.240762 -4.4235735 1.7919106 4.9940543 3.3159277 2.4735925 -1.1810874 -3.1550703 3.0767968 10.142203 -4.685724 2.7092621 -1.6633408 4.6003313 -13.403924 -0.47710133 5.8378744 -0.044835314 -8.455651 2.365246 -0.5362719 1.6895998 11.071387 4.8572764 4.767763 -6.832604 1.4947058 0.7694023 12.433771 -0.2231819 1.2518123 4.2355638 2.314474 -4.4029737 6.570232 9.904933 6.482701 5.9629397 6.360999 -0.35882783 6.0904064 9.020452 0.7658284 0.18418187 -5.6298404 -7.5300035 4.8211503 2.9561043 -0.4688249 -2.6601598 0.5340765 1.4358296 6.149681 -6.742897 -6.136929 -0.7675702 -2.1595454 -7.57313 -1.2247772 2.153692 2.9613051 5.145358 2.4071143 3.1852927 4.8898096 -2.1282334 -0.2235738 4.7617836 1.2912772 0.004726951 -3.3382685 -10.413798 -4.7599254 -1.5018398 -6.229037 2.8906724 -6.5504713 -4.7603183 -0.53687537 5.257691 -4.1943736 -4.910352 3.3951058 4.3622637 -1.6139488 0.50280356 -1.3059789 6.914394 4.415923 -4.8947678 4.0877953 0.46059373 -8.141265 0.29565376 -6.976011 -0.14666092 -8.131245 -6.718258 0.19032592 -1.2592412 4.807248 -1.9342813 0.79866433 -2.4239664 -3.2413414 13.228792 10.304571 -3.6870463 -1.9169996 1.2070059 -3.185447 -5.483276 -13.079762 -6.57661 -2.144913 4.4084287 1.0238233 -9.582914 -7.7734466 -1.0301205 10.73665 4.437148 4.5708795 -1.89292 15.772856 1.2685556 -4.078503 -12.640166 2.7606225 -3.5030944 4.5298266 7.8254027	Calotropone is a 20-oxo steroid that is 17alpha-pregn-5-en-20-one substituted by a benzoyloxy group at position 12 and hydroxy groups at positions 3, 14 and 17 (the 3beta,12beta,14beta stereoisomer). It is isolated from the roots of Calotropis gigantea and displays inhibitory effects towards chronic myelogenous leukemia K562 and human gastric cancer SGC-7901 cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a 20-oxo steroid, a 14beta-hydroxy steroid, a benzoate ester, a 3beta-hydroxy-Delta(5)-steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
25201940	7.827258 9.266531 1.5426238 -11.745707 -12.256732 -12.997135 -1.3079221 13.953177 0.059506312 0.8152929 0.8294653 -13.36434 5.945167 20.044353 -4.0255957 -13.915563 12.036007 3.2957082 -11.735674 4.776051 -21.312183 -16.504269 -10.92875 -26.920633 -2.9225602 9.223296 10.538653 20.418888 -10.104166 -11.182241 -18.636415 -10.934907 11.986237 13.093497 5.8166037 13.501997 5.4435277 18.098032 -5.9884696 20.795588 -7.1101174 -13.804437 8.93843 -12.11937 -11.878611 8.079603 7.4730773 -7.264171 -1.9082705 0.7905214 12.163897 -0.648695 13.246554 22.477253 7.2460475 1.6814454 4.5063467 -17.240137 -8.450875 4.5635314 1.1947969 -6.4567294 -5.8930593 11.893376 -0.3090809 0.5563332 -0.13374579 6.871594 9.598299 -5.5263734 13.610201 4.1457577 -16.257492 -12.072054 -8.8898735 -8.631459 -9.767029 8.294073 13.363373 12.6172 0.09224443 -26.067192 2.7736971 2.3888078 1.7436492 -1.1650124 -0.72723746 18.243683 0.90704536 -6.3792048 -8.771856 11.5969095 4.2891145 -0.71254283 -9.406713 12.193231 0.14145619 -3.4647632 -5.4471927 -1.1950885 7.96276 -16.978065 -22.36327 -14.061858 -9.743518 1.9384882 4.016532 -10.360296 3.9807823 7.7778163 -6.509616 -0.7877174 -18.7491 -4.952022 8.451588 -9.9920435 15.321435 -9.796037 8.254076 20.141666 20.912321 -4.091318 -18.839193 -12.894917 5.849635 -20.91104 16.362871 8.186604 1.0417895 12.753239 20.798927 -9.619717 -22.597458 2.5003636 27.857958 6.3422313 4.921131 0.17242543 34.87432 13.442623 -11.305469 -4.2727456 -0.9101652 21.663584 15.6034775 -19.743053 -0.8714258 9.264091 -8.663669 9.130142 5.7894726 2.9340997 -37.521683 -9.546039 -7.487408 -1.7275171 22.664188 11.690318 12.492914 -9.116672 -23.686756 13.548639 -9.610511 -21.265911 3.5188234 -19.922407 11.65419 9.78619 -4.1425495 10.216208 -4.516462 2.2887611 12.719363 1.0441087 3.7329392 -2.973814 15.276123 12.292715 2.1952128 -3.9673998 24.519987 -4.6579065 -11.213989 -2.91294 15.078835 -10.9447 -14.517762 12.302044 7.4413857 10.548918 26.83701 23.45119 0.1979935 -3.9479985 -18.879595 9.030767 5.475475 1.2623855 -1.0091493 -10.866345 -16.891724 -11.995508 11.973443 12.197232 -6.576689 0.78455514 6.9817677 -0.92381155 11.251875 9.859914 -3.1672282 10.00826 5.710891 -5.522402 17.488852 -8.367847 -9.253052 -12.654916 4.112543 4.089118 0.64154387 -5.4251356 -16.114 12.229531 -29.387291 -9.366124 13.058481 -8.333686 -5.802413 -14.063194 3.2484345 5.509574 -2.4417362 -12.85456 8.017194 -0.26527214 20.675089 -5.9223294 6.843006 5.1348996 18.027576 -10.942832 -15.986111 -4.5854445 6.103183 -10.91832 9.223435 12.504608 -1.4873462 1.1590534 23.361488 9.667123 -6.3837194 6.061913 -8.4043045 0.3178023 22.894514 -16.262243 0.804592 -18.794441 10.514565 -18.421938 -3.897332 6.910577 -17.225359 13.152942 -0.09050357 -4.6799946 11.2325 -1.424872 -6.844146 9.533134 24.631845 28.088915 11.898119 -4.62022 6.927492 3.1858425 -15.80293 -12.911197 -20.727945 -7.01101 -14.918189 -8.168146 13.099352 -10.393388 6.695506 -3.5875828 18.7993 -10.849553 24.681318 5.0941253 18.604984 -7.1411815 -2.6037464 -10.411484 1.482618 0.5611963 18.091326 7.151176	Uroporphyrinogen I(8-) is the cyclic tetrapyrrole anion that is the octacarboxylate anion of uroporphyrinogen I. It is a conjugate base of a uroporphyrinogen I.
187488	-2.044014 2.5460832 -0.8317715 -1.946404 0.9616622 -7.1266475 -2.9165058 2.7444527 -1.2766495 1.659435 3.2342534 -4.867808 -0.36800212 4.4919076 3.4926755 -3.367713 1.0169911 -0.3234606 -7.298447 4.085238 -5.0124784 -2.914751 -0.87621117 -5.7131324 -0.32416862 -0.4055275 0.009887189 4.6336174 -4.6768436 -2.3617358 -2.5877151 -0.6945351 1.4260606 4.124386 -0.081497476 4.121208 -0.06806463 4.2584825 -0.37378728 0.67488813 -2.3578262 1.3953037 2.2153728 -1.0231217 -3.7516842 -1.4941678 4.4234924 -2.033989 -1.3441297 4.738037 3.4803112 2.1294775 3.489056 3.8629718 -1.0138985 1.3182597 -3.424451 -1.411916 -2.0807993 -1.4770305 0.1977899 -1.8672075 -0.7132474 2.0569267 -2.4680138 1.4330213 0.2693324 -0.42424715 1.8199939 1.311094 2.1201706 1.2225053 -1.0867445 0.9007657 -2.1799712 -3.1610422 -4.6758566 5.5626545 3.7251928 5.2612205 1.432316 -3.6185036 0.22162995 0.9556266 -0.25957838 -1.2821542 -1.7737176 1.0909717 5.0084667 -1.2317905 -0.79426455 -1.9669267 -1.13908 1.646085 1.217166 -0.17236519 3.2221072 -1.853804 -3.2884521 1.0973418 -2.3595896 -0.80000824 -4.9308224 -1.0657903 0.87877566 1.405937 -1.1595073 -3.811303 1.5567113 1.8041427 -4.7518883 -1.4710851 -2.419365 -2.1184607 2.295345 -1.5891446 3.0042875 2.0498776 -0.36254084 5.911338 2.965556 0.22162165 -4.616295 -3.6611342 4.9534564 -4.4750185 4.7875657 2.8590245 -0.5003847 0.8134992 3.7464335 -0.58508813 -3.1287355 2.0914416 4.1536403 1.7736244 0.8663518 -2.4475217 4.3080187 2.7940292 -3.8435411 0.3709724 -0.25092623 1.7653679 8.600001 -5.264795 -2.782394 2.2866285 -3.1593878 1.8632362 6.0578766 -4.139702 -4.3337283 -0.83781135 -1.0539463 1.9207917 4.071749 1.2140261 3.9311643 -2.9467893 -3.5840044 0.6250872 -3.096367 -0.6246123 3.2247338 -2.45223 7.101332 1.9154733 -3.2624412 -1.1280254 2.6427143 1.4362358 4.3874393 -0.3734058 0.51309437 -1.055178 6.284686 2.6745145 -4.039003 -1.7096683 3.4016128 1.9384329 -5.0392027 0.22193208 4.0588365 2.176672 -3.2140121 1.4431862 0.20148209 1.4193816 6.0129185 1.9712139 1.6691914 -0.10783918 -2.5608418 -1.9028101 3.651293 1.8528504 -0.00022509694 -1.5877671 -3.1369243 -5.877814 2.9660697 3.5614564 -0.18309173 0.7813907 -0.30495438 0.2825398 3.351791 3.830973 -2.118285 3.0770392 0.17780027 -0.6061187 4.136875 0.19686055 -3.123442 -0.6794156 0.5612681 -2.2013326 -0.99304014 -2.6799464 -6.049553 1.2819421 -4.7792506 -1.2099285 2.528761 2.416379 0.202364 -0.5708287 0.9627061 6.1688 0.26914778 -1.4591827 -1.5350556 0.22775242 2.4745507 0.53389895 -2.540936 -0.6098118 0.39917797 -2.2782762 -1.3541098 0.34651673 -0.24447826 -2.096989 3.8200312 -1.8146316 -3.4785347 0.21747902 1.5754648 3.717885 1.3209232 -0.21038783 -3.5511446 -0.7197627 3.3004918 -3.855111 -0.21672097 -3.714217 0.3117339 -3.4395854 -1.2236948 1.6217681 -3.383268 -1.8773434 -0.05442848 0.44401684 0.66434735 2.3119555 -0.028352886 -1.4622037 1.3539486 6.7172217 7.40374 -0.4289492 0.46309167 0.5928761 1.2235763 -1.749965 -5.62234 -3.9677458 -2.4401221 3.782419 5.714885 -3.4073212 3.912197 -0.99100316 6.201169 0.71643233 5.0551972 -1.6190972 5.9488616 -1.8590763 0.5196604 -3.361706 0.21358703 -0.9396587 3.867109 3.5885146	3-(3-sulfooxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 3-sulfooxyphenyl substituent at C-3. It has a role as a metabolite. It is an aryl sulfate and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(3-sulfooxyphenyl)propanoic acid anion and a 3-(3-sulfooxyphenyl)propanoate(2-).
135885227	-1.206957 7.8986187 -7.22909 -6.8739653 -2.0260532 -8.415107 -11.503195 7.7490954 -3.039129 4.1064005 14.2042265 -15.20434 1.7478367 18.919926 10.940085 -7.2397003 10.542257 1.9308681 -16.744398 7.590509 -7.1723747 -12.392296 -3.8031871 -9.133443 1.4870325 1.6381618 -3.4817693 18.012598 -5.112081 -16.624018 -1.067783 -5.887989 5.6709146 9.939261 2.0142405 10.755564 2.3006506 5.8620462 -0.9733164 -1.3422844 -5.00871 5.177984 9.147481 -15.282485 1.0304797 -4.278423 14.992778 -10.502022 0.6180127 5.2586365 14.309961 -7.2529063 10.269399 10.423839 -1.3371629 4.0632534 -9.810754 -7.6994915 -8.497081 -0.39696813 3.2655315 -2.7971022 -6.5439878 5.3151326 -5.149837 1.6834561 2.750801 6.0061398 -7.943642 6.2467055 3.238244 0.051554725 -7.0358944 -4.658819 -3.963315 -4.8255296 -9.431491 13.218992 19.230278 19.01301 5.510828 -5.351161 1.6489446 7.1526523 -0.63572884 -2.669413 -0.12765682 -7.6817245 18.130066 -6.8177323 -4.6431856 -7.8195534 -2.6374328 0.05164903 1.9846761 7.194429 3.8212419 3.284235 -13.955959 0.8101015 -2.4717422 -17.257566 -11.872246 -0.33918145 6.95603 3.59771 -0.07241895 -13.034541 0.70661616 8.329264 -6.2555494 -2.4299953 -8.997357 -7.814534 12.350673 -4.204238 6.912136 -0.64144343 3.5087323 16.750805 7.086023 -5.6982 -4.499279 0.41918042 17.239645 -16.424084 15.9273615 8.630153 0.2558786 6.781309 10.452506 -0.61452115 -18.458931 3.2533665 15.457858 11.726492 -2.9847143 -6.2860975 8.618474 16.927355 -6.737556 -1.3975488 -3.666213 2.5599823 15.006802 -16.876053 -9.356341 4.236825 -11.759492 0.42183605 12.300922 -12.436989 -25.13286 3.059804 -0.19353452 -5.212991 6.621183 0.77584106 -0.32467476 -13.778102 -0.84194946 0.5463267 -9.669853 -4.8523903 9.572542 -5.62482 19.667177 8.976449 -10.832169 -7.7062054 0.8809142 1.9134392 11.172801 -0.6478556 3.8654387 -7.919718 5.791502 5.8357134 -6.515815 3.8613536 11.626641 1.7142346 -13.125428 -8.402979 4.950757 -2.4284582 -23.546719 14.803932 -3.0665157 3.1050625 16.345425 -2.178365 -2.2233987 -0.9522607 -7.4858904 -9.581847 7.9007206 -4.4041543 0.75081927 -0.58321136 3.9800386 -18.756992 2.209068 7.4716177 -1.8852586 4.969876 3.7741852 -8.105652 12.020007 4.2009683 -3.8763328 17.77598 5.1280937 -0.46168524 12.261055 1.2373658 -4.3457 5.7680664 -2.3479466 -2.8715804 9.804119 -17.304193 -16.660982 -6.8612967 -12.032239 -0.8213907 14.460064 -10.163027 7.1384983 -6.59049 6.181221 20.526112 7.7406077 -11.60619 -0.5551258 0.29004496 -2.939038 -0.4836637 0.43369234 -5.56911 0.36885417 -11.540055 -13.0118885 4.406057 -5.8640747 -9.069391 13.683498 5.3597527 -12.554796 -1.2774345 5.592341 16.522602 11.344954 -2.646026 -8.213674 -0.24179195 9.408004 -1.871624 3.3847697 -19.344894 0.09753479 -6.891265 -14.289259 4.9841375 -15.511048 -1.4064388 -0.58105224 3.7416186 2.7249517 4.890899 5.8136005 -6.5261254 3.0688822 25.50274 18.007967 -13.938809 7.503434 17.643389 -0.45409775 -2.8791132 -21.582825 -12.324682 -8.26034 16.534964 9.947668 -6.9392433 1.1607648 1.746523 12.034296 2.5603883 6.8257413 4.323209 16.16766 -6.6721783 3.717516 -13.246834 6.097366 3.7927344 3.4843507 11.883131	CellTracker red CMTPX 5-isomer is the 5-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system. It has a role as a fluorochrome.
86289174	6.19205 9.462368 3.111577 -11.743686 -0.1642775 -8.099802 -8.017606 5.701771 -15.519239 10.269934 17.474678 -12.5186615 5.6122246 -1.8952627 -0.14627004 -7.1851306 2.5126479 11.930229 -16.758347 0.68996084 -4.865278 -2.9995067 1.1373965 -20.104109 -6.6812143 13.578401 2.3106265 17.687931 -8.991124 -8.987361 0.5975073 -10.639574 -4.4084044 8.039826 18.74429 11.685792 -5.159269 21.805386 -2.4316568 12.773116 0.34456313 -19.236235 -2.3916833 -2.237247 -16.058422 2.806526 -3.137897 4.0692906 -4.217859 8.896089 14.789228 9.301928 12.760666 11.120661 6.5866513 -12.607657 -0.5049448 -0.76319176 1.4860537 -6.14999 -1.2189285 -18.234203 -1.9282838 21.850332 9.950485 1.089983 0.4605689 -1.2738118 7.424918 -13.657471 4.1770673 -5.3732862 -6.297498 6.3627415 -2.8974252 4.0702624 -2.2114365 12.485318 4.9843144 2.6697056 -9.18469 -0.8527987 3.466101 16.458843 4.198186 -0.2092004 0.60396665 1.953384 18.93187 -13.705104 4.6573396 10.114786 13.602184 -5.011378 -2.3613615 -2.8005831 -0.23970082 1.0103619 6.237395 11.91523 9.023551 5.301537 -9.158801 -0.93938375 -16.691616 11.250679 1.7688396 2.4576492 9.17916 14.812599 -8.234901 8.169907 -17.662521 -6.3758082 0.30015507 1.7004478 -8.617425 10.182238 11.853154 17.122934 24.92829 3.2597675 -2.1592548 0.5927649 12.842331 -31.091719 13.826781 21.89365 -3.3836315 15.312483 19.475595 -16.071781 -6.4407063 4.7524915 12.673351 -6.781939 9.505272 2.0083945 21.311598 2.3962777 -8.617804 1.5276872 4.477498 8.690124 17.263477 -26.750101 -8.215433 19.31388 -13.95725 -0.6734508 1.8406432 -2.5775094 -14.705608 3.9324913 -8.119572 5.1894627 3.9781644 16.719568 25.449692 -2.676228 -17.884571 8.471266 -5.93522 -11.197558 16.725918 2.9648886 4.4682884 19.000053 -6.130756 12.216834 2.8084881 13.023625 -2.3744316 4.5715218 -1.4296625 1.6056201 21.763664 5.4614134 -17.141855 -15.775514 1.8611983 4.992935 -7.1236196 0.56559855 13.335749 5.6026917 -6.0788107 -1.1558244 9.257835 15.683472 3.6781254 20.893948 -2.6996894 -1.7362574 1.0071951 7.7349634 6.209351 10.507223 11.189302 4.172552 -6.648577 1.2668941 5.194856 2.1847658 5.444308 -13.80103 1.8339632 -5.179593 2.6451545 -3.2373345 -8.56336 2.0267708 13.0680685 -18.062408 4.821004 -6.243469 -4.9958725 -9.456033 12.470887 -7.6425176 -6.9170947 14.6099205 -10.806794 6.715387 -31.93374 7.236644 -11.98835 -3.2411938 -11.295939 12.390168 4.411432 2.9348176 -6.145987 -9.007323 3.5234017 0.9592288 20.13469 -2.7160563 -10.928513 -3.9993062 -3.3046196 -5.3637056 4.452955 -4.793413 1.792206 8.864879 0.4798086 -1.1828915 -7.528646 19.802572 14.118379 0.42763472 -2.8035367 4.0384636 5.734426 -8.11263 14.709343 -9.171678 -16.080362 -10.731473 6.1769843 -9.354777 -4.187934 -8.018602 6.469151 1.5654674 7.0654144 -11.240846 15.355813 -4.7664847 -11.481814 -5.2962556 1.6103501 5.363109 -3.8210695 22.561024 -3.6288815 -1.4109093 14.272255 -9.804826 -11.858708 5.239412 -7.0428843 -1.0701195 14.163558 12.577076 3.2214668 -5.2093096 11.642376 12.947077 11.607483 4.4993668 8.60339 0.04921771 7.6230154 -5.967301 8.388406 0.42794776 4.7048573 5.722178	(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoate is an octatriacontapentaenoate that is the conjugate base of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid.
3038522	2.7520096 11.774695 -2.9670432 -9.424014 -0.13984847 -6.238924 -16.070126 5.708648 -7.300522 3.6619928 12.340917 -13.656267 -2.4894707 15.711147 2.856164 -1.1721125 7.712671 2.887782 -13.048634 9.071433 -10.513828 3.5529633 -9.712776 -14.282062 -3.946014 -0.93205005 -0.04681734 18.930468 -6.4907603 -5.0788713 4.8922477 0.48777544 1.6900861 9.548138 5.3528247 2.685802 4.1827474 7.1888237 -0.90580326 -4.5033207 -7.397851 0.8290932 2.2961564 -5.465844 -2.2125506 -4.949799 10.4485445 -10.5220175 0.2327584 4.255934 11.446616 -0.6067563 3.4660892 1.3570305 -3.2005756 0.05042973 -2.425251 -2.3315332 -9.149551 -4.4680276 2.4701602 -4.4802847 -3.90479 9.694689 -0.97278565 0.98110133 -0.4731269 -0.9909228 1.6471376 5.047844 -0.5886883 1.8103431 -4.407295 0.087963074 -4.273561 -0.10828002 -4.6633925 18.094923 12.253751 13.706449 -6.1529684 -9.118207 0.10131269 7.081231 4.029843 -7.994646 0.653714 -1.8428974 22.663996 -9.695114 -5.8719587 -10.03023 -2.451424 1.6571072 -2.893414 8.815934 -3.6519227 -2.6284955 -7.53951 5.591714 -0.81254405 -10.1606865 -10.758372 -3.6160383 2.4160285 3.1961863 -1.2507571 -9.099053 -1.4884635 10.312546 -5.6335993 -4.06431 -7.125056 -0.74530935 15.719943 -7.784874 0.547397 4.259524 6.318571 10.734052 4.0075655 -2.763049 -10.131213 2.2892258 12.819508 -14.359365 18.019445 12.442465 0.3600197 6.3089795 8.750195 -1.0629115 -20.661385 11.974134 14.691708 4.854108 -0.47089797 -3.217772 7.1698966 8.631664 -4.370598 -2.5384808 2.3485909 8.192096 12.074814 -10.840395 -8.32962 11.718479 -9.242754 3.8696494 8.826247 -3.551993 -11.7006035 2.012253 -4.068403 -0.52087843 5.1044827 4.0757146 8.840698 -9.367525 -6.5764613 -4.0916586 -16.100948 -6.865644 4.0846887 -11.812254 18.353418 9.944778 -4.4844317 -3.5813956 -2.4976346 -3.043282 9.804309 -5.6493235 5.007042 -3.4788642 1.6974409 3.493431 -12.021687 -0.87089276 10.36209 0.72296655 -5.532859 1.0713667 9.662183 -0.67592204 -4.2900424 6.525236 -4.084228 5.7935114 13.960326 -2.602388 3.8095853 -4.5442667 -8.297145 -2.7261648 -1.082429 -2.9374185 1.577575 1.0433635 8.173896 -6.641495 3.144378 5.38702 2.534803 6.4734664 2.407548 -3.0547101 4.838344 9.593767 -0.43884128 3.1154995 2.147328 5.4188247 10.117252 3.3266907 0.009450838 -0.39301288 -4.240391 2.2766962 10.806423 -15.6498995 -12.272344 -9.618088 -12.466316 -2.7972558 6.542166 -6.38711 -0.5325266 -0.7776137 -3.7441566 8.503434 1.1667955 -5.8489857 1.2766243 5.109019 -0.4254114 2.7248018 1.9609855 -2.4717464 1.9126692 -9.791428 -8.068119 -2.2989328 -3.7425 -1.4200642 5.9034004 1.469924 -8.565689 2.8371024 10.024095 8.238759 16.28393 -1.4183474 -10.573321 2.8054674 5.130446 -10.826781 0.7504437 -12.584256 -5.5802636 -3.073135 -7.7479095 8.95235 -8.033957 -1.2646127 -8.076683 -0.26997113 3.9567692 7.3399277 0.97607356 -3.1406746 0.9137513 9.77964 21.06906 -9.54878 -1.5553374 -0.21216603 -4.8022914 -3.4726384 -15.016832 -8.843653 -10.835938 7.0539255 7.657307 -5.961921 4.156661 -4.802407 5.3393917 -3.8630528 3.9067667 -0.30624774 14.335613 -7.2352066 3.2160711 -11.021971 -0.56897473 -0.033135414 -1.9084656 7.5967636	Tandutinib is an N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a 6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a (p-isopropoxyphenyl)aminocarbonyl group. Tandutinib is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a N-carbamoylpiperazine, a N-arylpiperazine, a member of quinazolines, a member of piperidines, an aromatic ether, a tertiary amino compound and a member of phenylureas.
46173951	-0.18628187 13.429823 1.2435845 3.120509 3.185266 -27.843382 -2.1836169 -0.72252667 14.138521 6.7599034 -2.5502324 -9.049238 -15.737551 9.972618 4.607726 -1.8902835 7.1694913 -10.701595 -36.753483 17.456942 -8.58371 -20.222792 -16.102621 -6.105624 -13.9194565 7.4367356 -0.6094544 8.538016 1.7128834 -6.690648 3.7409527 -0.9479008 5.5881686 15.132828 26.859344 -4.3831067 -11.9528055 14.339859 0.5988823 -0.9588051 -17.66405 5.1795335 -1.6311473 3.6077988 -5.9169927 -0.73800844 -3.75771 9.421125 -2.8389373 28.715124 7.416556 -6.281702 12.711127 0.62043643 18.983246 1.6578081 -6.314868 12.348038 -7.7864537 -6.1075335 3.6950471 -9.474429 2.3572357 11.503281 -9.225421 -1.8957444 5.1260357 9.325901 -3.715867 -8.6748295 1.2111821 9.948673 -15.449093 4.43172 1.2254924 -9.88346 -21.695724 18.300234 0.5510859 6.239303 -14.32736 -10.209034 -6.9023876 7.031 7.346513 -4.725841 12.1381855 2.8081977 13.5864935 -6.8878922 -1.361175 -1.3979124 -4.1229863 3.9943795 -5.216791 -7.6722965 9.476605 1.56482 0.76480824 -3.978283 16.746555 -0.6126112 -18.407484 1.358274 16.528965 4.926671 1.7472967 1.1985912 1.1745458 6.7426124 -9.806752 8.607619 6.041788 -2.020082 24.91001 -15.219803 -3.4310706 6.298696 15.125168 12.0264435 12.2330265 3.2981958 -21.803131 -3.0630774 7.535616 -27.267862 25.35028 9.550517 -19.078459 9.578111 3.4839687 3.1471868 -14.825063 23.639128 32.41481 4.870775 8.91154 -3.8901267 16.946455 17.55263 -9.278912 -0.82538813 5.8700676 5.258021 30.183073 -5.59452 -13.620579 27.131083 -19.299938 4.940242 15.01333 7.4294076 -8.360343 3.326633 -3.1748047 11.5818205 29.162876 14.099203 24.006218 -6.376693 -23.616184 -1.1454959 -13.099756 0.7871614 7.1728296 -5.0156293 40.818275 10.256815 -12.38716 -2.7990925 9.761283 13.316004 11.849389 -6.2816067 -2.4761775 1.5698041 15.469819 14.600124 -3.7247965 -4.044465 -17.041986 3.9192958 -12.999857 -4.4695396 5.1278872 -4.107914 7.815508 -16.701063 8.631088 -2.220137 8.6053505 7.1398964 2.440918 9.395769 -1.8925177 12.782244 0.070321724 1.2917092 3.2722814 2.9187667 0.88947034 -5.05408 9.487988 16.52559 11.1189575 -1.2896904 -5.0946307 1.553791 -1.3584238 11.375073 2.325786 -2.0063155 -11.422094 -5.4347467 -7.0296946 13.489007 -0.20583014 0.11086694 4.3795094 -9.4256115 -3.4484384 -6.6932235 1.9161161 14.612861 -7.579844 -17.040075 -18.338545 -1.9860095 6.2808933 7.8951797 -0.4453233 4.5582128 4.988167 5.194736 -3.5300984 5.1962547 18.345922 -0.64078397 -16.00987 -7.7070885 -5.926706 -4.701676 -0.5484739 0.52776235 9.356689 1.8210677 1.0527328 -10.396279 -1.7054564 -3.574099 4.096579 3.1791725 -9.7729645 11.06483 10.561303 14.428326 -0.52100015 -25.728998 -6.204247 5.8704457 -10.960002 -7.005759 2.6945214 -3.5055535 6.1952114 -8.540852 12.592754 9.319378 13.412457 -0.38918787 -0.34312052 2.434986 0.94097006 -2.946059 21.584955 17.643366 -0.38907844 -11.618072 9.019392 9.350981 4.83849 -10.440559 4.2523794 -0.06878871 12.137711 -15.938579 -8.862907 -4.0265017 14.2624855 3.0310323 5.42916 -12.099622 24.188238 -1.1411209 6.4407115 -21.10777 -1.0471972 -4.8518686 7.617271 4.7274375	6'''-hydroxyneomycin C is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is a conjugate base of a 6'''-hydroxyneomycin C(5+).
25137860	0.5244572 5.8680367 2.0148451 -3.5612764 -5.08359 -9.343032 -2.9915876 1.4498018 -1.4017456 0.93489546 5.546701 -5.7813535 -1.4046582 0.90849024 -1.6155033 -0.7821727 -3.0247467 -0.945073 -7.5931106 3.0226471 -7.497553 -6.5811934 -2.425326 -4.9379196 -3.168023 3.2745867 2.519295 2.8088698 -1.4862859 -5.940228 -0.851383 -5.857696 -0.75323963 3.1841698 3.9665349 3.3325493 -1.2057134 2.9562306 -2.3749368 7.164318 -4.6411448 -1.3219951 -1.1490207 -0.6992295 -1.9958519 2.6755188 0.41036323 1.4638371 -3.8114831 3.0210245 6.47729 1.4797382 1.4038146 2.6111655 4.3252273 1.0125113 2.7643514 2.1401398 -2.1655927 -0.3093669 0.1272006 -3.685245 2.569398 2.6441045 -1.6676011 0.84650147 4.0631084 0.67049867 -1.4722557 -0.2456775 2.9576435 5.037411 -4.1747327 -1.0925485 -4.939076 -1.2925656 -3.783149 -1.0732545 0.0981293 3.9575257 -3.379101 -5.2807503 -1.1110028 0.92773175 1.6319801 -5.022094 0.7780963 5.293036 2.6813085 2.2726207 -1.2032896 -3.044878 -1.5777415 2.059978 -0.46981174 4.572556 1.073838 -0.030153006 -4.0667176 0.5121067 4.1684556 -0.93358123 -4.0353518 -4.460423 -0.4540145 -3.9906285 -3.6045182 2.9265132 -0.63042593 0.3289312 -1.2344563 -4.4767575 -2.3068082 0.3526317 4.062307 -1.0488085 -0.51544994 1.2508082 3.2953901 2.3587272 3.261146 -0.18178248 -5.088017 -1.3765718 0.77857244 -2.012626 4.624745 7.694863 -1.9037747 -0.44040728 3.4750266 2.182872 -4.8014154 1.7648017 5.020312 -0.6058745 -0.35552406 -2.0749316 7.407122 -1.1909444 -1.5866891 -1.104946 -0.10863294 4.818498 6.53774 -5.883006 0.26147693 1.8731043 1.6055243 0.11102351 0.08717875 0.86668813 -6.5362754 -0.6116541 3.0385945 1.5109134 5.2271876 1.8867922 2.5152678 -0.45725214 -4.507357 1.5645788 -0.4314571 -4.153538 1.5045117 -3.140769 6.627442 -0.046260342 -2.0538251 2.2079637 -1.1079855 4.5133166 1.5369794 -1.2868608 -1.4253345 0.4117537 6.6257195 6.002355 -1.56723 -7.4589634 1.3202277 -0.8257759 -5.922154 1.8521967 0.70303065 -1.4027269 -2.178966 0.437661 3.5258045 3.0121973 4.1107445 5.814657 1.9185442 -1.1968865 -1.4037341 2.1417732 2.5781524 1.3146379 -1.1773552 -2.9628632 -2.3068366 1.9435197 2.6610825 2.6087298 2.5427535 -0.6329475 0.9083833 1.0019624 4.0836196 1.3775042 3.1822507 -1.9034559 -0.9277527 2.852533 1.3079305 2.02511 -4.1123624 -0.7562397 2.5048075 -0.55845845 -0.44368565 0.5020296 -1.1029205 2.154434 -5.881408 -1.2397226 -0.92193544 1.3848345 -4.1268115 3.5155787 0.3002767 4.1235366 -2.2116103 0.35074592 3.6748157 -4.2532225 1.8732375 -1.3518969 -1.9173684 -1.4646517 1.3671885 -0.3687604 0.077510566 -1.1401687 5.7820234 -0.5392745 -1.726465 1.227957 -2.0743756 1.5597883 4.653112 3.0496895 -0.89843893 5.195427 -1.5065111 -0.43904668 2.5844955 -2.3369842 1.0138885 2.0024998 3.139457 -2.9674814 0.2955822 -0.9687372 -0.8876393 2.3442268 2.2667954 0.5879004 5.3749228 -3.9294107 2.1631975 -0.42388326 -0.7136782 3.507198 6.907044 3.8757162 1.7685926 -2.8983643 -1.9223943 -0.30478516 -0.8610566 -0.4720037 -1.2898871 1.1168867 7.0237923 -0.6736158 -1.5372254 0.7276306 3.2167716 1.6362671 6.5103645 0.19074412 5.33396 -7.4087214 -2.0990577 -5.1790357 -4.1134267 0.9323507 5.900632 1.2913842	L-altrarate(1-) is an altrarate(1-). It has a role as a bacterial metabolite. It is a conjugate base of a L-altraric acid. It is a conjugate acid of a L-altrarate(2-). It is an enantiomer of a D-altrarate(1-).
53481779	6.2822895 11.732119 4.128618 -12.685921 6.491843 -11.521044 -5.4105926 9.324046 -10.602591 7.9973187 15.156825 -14.420094 3.0728688 1.1944302 0.18336497 -8.305815 -2.0440059 8.616326 -22.884197 2.547747 -10.754856 -11.490948 -1.804836 -20.020523 -10.098207 13.381526 1.9555166 18.587229 -10.666771 -13.484391 1.5071157 -10.104901 -4.3689795 10.889497 16.985426 13.359248 -6.122885 24.929558 -4.756895 11.195403 -4.1863384 -14.584577 -4.0174623 -4.581614 -19.546724 3.1827488 0.24383011 3.2937348 -1.4693284 8.442205 15.421956 5.358331 13.545004 6.644682 11.268982 -13.640146 2.756412 0.23412764 -1.5945394 -10.166507 -0.18599346 -19.827543 6.6360407 21.697594 8.522183 2.9288592 2.4568472 -4.3277674 7.150131 -7.306438 0.78711486 -0.20827553 -11.160654 10.037787 -3.1093934 5.3401427 -8.204149 10.716976 4.227687 6.213971 -12.412261 -1.7707189 1.4725305 12.939287 2.382456 -3.2965496 7.9887853 5.6696467 23.550182 -8.746448 1.2864872 8.6173115 11.685652 -4.1102448 -2.3865209 2.2600894 4.6288366 0.42007324 8.786765 12.324784 10.915337 8.674662 -8.285575 -2.7233627 -15.283524 6.4256663 0.020482853 0.3636986 8.147113 18.641726 -13.767143 3.9508052 -19.144112 -3.9775243 6.2931314 3.3781972 -6.900097 8.74883 11.221021 16.48777 23.29982 4.8166447 -11.523584 1.4397427 9.422837 -33.35084 18.79175 25.220623 -2.059959 15.28902 20.462715 -11.435668 -9.643294 8.162753 13.720171 -5.087965 7.528436 2.7724235 26.515736 1.0085992 -10.529601 1.9572285 2.2678068 9.832329 22.316084 -27.66141 -4.7754917 21.201506 -17.051548 0.90507305 5.6645255 -1.0331328 -18.690117 5.485746 -8.51374 7.0698476 7.913198 20.1596 27.728083 -3.2796838 -17.415989 8.708996 -10.980296 -13.931598 16.659714 -0.4264703 10.618849 16.660812 -9.0986185 13.030328 9.131056 21.319807 -0.22860266 2.3108904 -4.6732483 -0.8001857 29.876717 10.555918 -18.35202 -23.439724 1.7154051 4.5188594 -10.837662 -2.291107 13.841619 8.23812 -6.681742 1.2513008 9.064876 14.7995205 8.15469 25.757212 -3.916026 -4.0471554 0.8579893 3.5094626 3.40894 10.437658 7.4539795 2.6435328 -10.298695 -2.1509304 6.111103 4.602754 7.353468 -8.918481 0.6863356 -2.2397654 5.1081324 2.4520717 -6.424385 -1.4171921 6.9358044 -14.302824 -2.5537398 0.4692231 -8.223265 -1.0378155 17.10485 -7.0026517 -6.2444973 12.157218 -7.980053 6.8401337 -30.58607 0.85945535 -11.94788 -0.13488227 -8.198239 12.592904 3.780752 5.950929 -7.741762 -9.762879 5.985317 -1.6280905 19.308075 -1.9571235 -11.470851 -2.5783176 -1.4389313 -3.3045864 7.308311 -7.913098 9.957078 7.094932 -0.21050304 -3.5663908 -6.409605 14.792947 10.070296 3.7153704 1.7835896 5.3787227 2.4231043 -6.070286 12.511952 -11.431745 -11.732333 -7.7743597 6.9562225 -10.134061 -3.0688257 -9.704537 13.950311 1.4477961 5.074364 -9.168822 14.974387 -6.879341 -8.185739 -5.1142125 3.0484884 2.1460893 6.444043 20.766907 -5.0631037 -7.529641 12.556455 -7.4912558 -6.740535 -0.4436907 -7.014005 0.30041054 17.11732 7.084571 3.8387265 -3.169711 11.06419 8.257686 15.476597 5.647812 11.800207 -6.091643 8.042019 -13.259905 1.8853291 5.7280784 7.1466913 8.821717	N-[(9Z)-3-hydroxyhexadec-9-enoyl]sphingosine-1-phosphocholine is an N-hydroxyhexadecenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (9Z)-3-hydroxyhexadec-9-enoyl. It has a role as a human urinary metabolite.
129626768	5.547516 9.081272 3.9991572 -9.953963 6.7552967 -9.559933 -4.2195554 9.320658 -6.79094 5.4827957 12.305729 -12.555603 2.717555 -0.96792495 -2.0478785 -8.274428 -2.7217495 8.2360115 -18.590055 0.507859 -8.994788 -8.241205 -0.49209327 -17.163927 -7.451975 11.22599 -1.0857501 15.212057 -10.022217 -11.882994 0.4357037 -8.97916 -3.3128688 8.814333 12.165872 9.829292 -6.8961625 24.58864 -2.1154833 10.528754 -6.3712206 -11.319855 -3.382021 -6.9208965 -18.12784 0.82336885 -0.0051632673 3.379642 -0.6481539 7.032647 14.51554 3.1823003 10.69743 6.345015 11.122522 -12.283756 2.7556205 -3.3735917 -2.9957604 -6.723411 -1.9430434 -17.27267 4.236209 19.28812 7.603977 2.981249 0.86928284 -3.8800015 8.804661 -3.5661337 -1.1751723 0.13875851 -10.001466 10.495975 -2.410909 2.333122 -7.582519 9.371464 2.5092192 5.686911 -9.721486 -2.9638922 -0.953617 9.375269 2.4468875 -0.48622012 8.813647 7.7213383 20.396145 -8.460649 1.3332754 9.347551 10.151504 -2.3475006 -2.283893 0.70171297 8.324132 -1.3800421 10.866371 11.123418 9.860611 7.7250648 -6.4274135 -1.0398109 -17.962004 5.986795 3.413803 -3.607249 6.4519567 18.187136 -9.704642 5.4260397 -15.412999 -2.1336122 6.0735087 5.4503727 -3.0869262 5.1444716 9.487627 12.332782 19.98614 3.524888 -13.547815 -0.7800638 6.642736 -29.487467 16.725214 20.533466 3.765574 13.8701935 17.842363 -10.87498 -8.689965 8.692683 12.774429 -0.21213962 8.4093275 5.3106265 23.546797 2.0302553 -10.81649 2.2225692 -0.88780653 7.0453496 21.051435 -24.224606 -4.695869 20.235247 -14.175873 2.85541 7.5020723 1.4564302 -15.365008 3.0476449 -8.921809 8.055445 9.68485 19.183695 26.118637 -2.597065 -16.406826 6.0635085 -12.076538 -12.601707 13.915989 -1.3728087 10.980416 16.458038 -9.924413 12.887368 12.005389 17.910606 -1.0909668 3.063382 -4.021987 -2.0158834 27.036697 8.789331 -16.967554 -20.670017 2.6129165 3.338062 -9.12722 -2.2630258 11.618925 6.909426 -5.7358994 3.6030624 6.5754733 12.549272 7.2564845 23.662668 -2.7744012 -2.1000597 -1.2873887 -0.17047875 2.314231 11.407451 5.499513 2.974359 -13.86664 -3.1036623 5.723807 6.642219 5.6385384 -7.728236 1.6415534 0.58027494 2.1346066 5.0640807 -8.375847 -3.120491 5.9621215 -13.015801 -2.688142 1.3352089 -9.65894 0.24845618 17.975887 -4.1073203 -5.768057 9.412371 -9.829874 6.706107 -27.918522 0.14439106 -8.928175 0.5895677 -7.7908707 9.348501 4.2354527 6.6133184 -9.1627035 -10.738134 4.100696 2.0528939 20.375689 -0.86965275 -9.1364565 0.9187453 -0.42832968 -2.184125 6.4191346 -6.2308292 7.06912 3.4069436 3.4817712 -2.306312 -4.085899 10.577795 7.4204326 1.7249633 -0.012875229 0.6382622 2.3949518 -2.8120635 8.500515 -12.418738 -9.673726 -7.617172 5.5092077 -9.380479 -0.2906487 -9.534878 14.442061 -0.7657083 0.26422143 -9.999185 11.774356 -6.0414577 -8.523979 -4.065775 7.0020127 3.2564714 6.0837445 18.665503 -6.0102863 -10.665915 10.860355 -6.117131 -4.5843916 -4.274332 -7.5298204 -2.7570305 13.808613 5.532884 5.718626 -4.805829 8.579292 5.5584216 16.125364 5.785345 11.178934 -3.5602484 9.349666 -13.58693 2.816303 3.3030968 7.5105796 10.354789	1-octadecanoyl-2-octanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 26:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and octanoyl respectively. It derives from an octanoic acid and an octadecanoic acid.
6101658	-1.1606305 6.1750054 -0.19320588 -2.700705 -4.004238 -8.359832 -2.127213 1.5235075 -1.4286187 0.12386302 3.9841409 -6.2203727 -1.1694312 1.6145601 -0.52202886 0.62225753 -0.96151316 -1.0271754 -9.561468 4.218943 -5.422986 -6.0703263 -1.0845923 -4.8544145 -3.1918266 2.131576 1.8980252 2.8081903 -2.0829172 -5.405148 0.18920387 -3.2185292 -0.04240775 4.443195 3.2127295 4.868128 -1.455126 3.2338474 -1.9617016 5.152149 -4.1822367 0.80205286 -1.7756059 -1.3068813 -3.2397938 1.8216319 0.15499133 2.2878032 -2.8553662 4.234268 4.301598 2.155877 0.15442051 2.0610428 3.9310699 1.3512726 1.2380248 3.432632 -0.19822764 -1.5543327 -0.33724535 -5.094923 3.7336519 4.855993 -2.6621141 1.0550528 4.0440807 0.99783015 -1.6056141 1.1544874 2.726701 4.976 -3.35544 0.17121345 -3.1070504 -1.4562392 -3.7561548 0.3892539 0.6896623 4.1456747 -3.6221066 -3.8786738 0.05728282 2.4932027 1.8352425 -5.5570703 0.56647253 3.6834831 4.8738465 0.9434228 -0.5940196 -3.5497522 -0.39275545 2.997939 1.1346438 4.0203705 0.52392113 -0.13047455 -3.8423138 0.41053632 3.5474715 -0.25124422 -3.9469604 -4.6080074 0.7943193 -3.331337 -5.0190067 4.494236 -1.1425604 0.18853942 -0.93075275 -4.385994 -2.6438403 -0.25032884 1.4529802 -1.4322612 -1.5758276 3.461789 2.3471322 3.1599932 0.78318286 1.9839871 -5.0080743 -1.2808387 0.9466148 -1.6522902 4.6173553 7.052188 -3.2583451 -0.036579967 2.971323 3.211804 -4.7815404 2.052235 5.7736907 -1.3278458 -1.7135531 -0.9857593 8.461469 -0.5882741 -2.2982066 -0.38183075 -0.46562466 3.804386 6.9753985 -7.323456 -1.6910639 1.8347769 0.024938941 0.75211453 0.6166103 -0.6985099 -6.3254457 1.5327 2.7547436 2.291727 5.478208 2.998124 3.5971303 -1.123472 -4.2822003 0.733731 -0.50085986 -2.9090583 0.6759374 -1.263828 8.093753 0.16309503 -1.3857162 1.0397283 -1.0064738 4.41209 2.5953815 -1.2200058 -2.6762023 0.9889252 8.548672 6.4389505 -3.6404872 -6.3502784 -0.17990777 -2.4573429 -6.890592 2.2075615 2.3186414 1.0399616 -1.5729512 -0.74170405 3.654954 2.266686 3.5473921 4.4625835 2.953626 -2.4037166 0.81377554 1.9233438 2.8590379 1.4363 -0.4120016 -2.4726143 -2.0308073 2.4934423 1.9177672 1.7428542 2.2343314 -0.6767459 0.61850905 0.44440046 3.9042735 1.185502 4.81333 -0.88892424 -0.49857008 1.9553876 1.5925364 2.030198 -4.0344915 -0.3961221 4.5870357 -1.6354631 -1.8014333 1.6690578 -0.95071113 3.3014233 -5.786216 -0.42392445 -2.8913913 3.7076018 -3.7778392 4.031579 1.015511 3.5456715 -2.3200526 0.37583184 2.44691 -3.3576274 0.80521667 -0.41445982 -3.413607 -2.7248354 -0.9258528 0.24888927 0.9031512 -0.06659889 4.642746 -1.1504914 -2.3472939 -1.2985623 -2.378368 1.2626711 4.708772 2.3926144 -1.5662441 4.6053176 -1.048368 -0.5975586 2.5542166 -1.7109047 0.10342376 3.084859 1.7605969 -3.6148984 -0.77834934 -1.430269 -0.9325247 1.3167287 3.9703016 -0.32918698 4.0537014 -4.549485 1.9181039 -0.90880495 -2.4698598 1.9766004 6.2024264 4.4570856 -1.5330317 -3.1941273 -0.8615445 -0.34133703 -1.7329143 0.30890527 1.6073456 2.1026096 6.553527 -1.2580487 -1.6069055 1.1190451 3.8313074 2.221178 4.431266 -2.4503858 5.527221 -6.585827 -2.4750793 -5.381317 -2.680864 0.19427918 4.9744177 2.1292586	D-mannaric acid is the D-enantiomer of mannaric acid. It is a conjugate acid of a D-mannarate(1-). It is an enantiomer of a L-mannaric acid.
2315	-4.424513 5.5027947 -5.422837 2.4281077 1.3397057 -5.812207 -8.64535 -0.10472169 -4.2146482 3.7520003 6.4760904 -4.9043927 -0.39401856 7.844097 1.2700254 -0.50808 5.389561 -0.368459 -11.595753 5.4393463 -10.9117155 -0.85036033 3.1384227 -6.078048 -3.0375676 -0.5997195 -1.3279535 4.2203155 -2.7826111 -3.464849 -6.4570575 0.131228 5.3368096 8.739929 -2.4258165 4.800332 5.294033 1.6035815 -0.66735065 -0.9577822 -2.5248203 -0.640769 1.4099096 -3.8475742 -6.2261314 -3.915766 10.132123 -4.9758587 -1.8604312 1.0171607 6.8527155 4.05686 6.744018 2.8910294 -3.699574 4.333982 -4.4553514 -5.641501 -5.975784 -3.1468668 2.799004 1.4826591 -0.028237563 2.215217 -2.4136937 1.9140638 1.7591149 3.4524472 1.1432142 3.5600166 -0.40712368 6.0228744 -1.8929985 -1.5505667 -3.1704218 -4.8530264 -4.1277814 7.34025 12.582431 7.7913632 9.158472 -4.1129045 1.1893017 3.9589176 -0.67905736 -2.8544319 1.6984899 0.24558994 12.027187 -1.0867805 -4.9457517 -10.574529 -1.1595931 2.0370355 -2.3461654 4.3894825 6.2845736 -2.4890485 -7.572144 4.6597195 -1.1099745 -3.5360813 -4.6225476 -0.020644113 3.808018 2.283079 1.7311678 -1.7997118 1.9354937 5.9183993 -8.024846 -3.0941777 -2.3646655 -4.5874267 2.9958944 -2.1053524 0.35805738 0.268881 -0.5960157 7.077195 4.2203074 -5.7832313 -11.426858 -6.3952866 8.59233 -8.018827 10.90314 4.2954764 2.6081545 6.863776 7.5817347 -5.7162166 -9.801389 5.71469 9.491834 4.095287 1.6640662 -8.407068 0.23412487 5.4242635 -3.2121632 1.0203959 3.5071 7.137017 14.037127 -6.0960217 -6.526925 6.854128 -6.714836 1.3529807 8.454053 -8.98985 -8.829959 2.3874223 -3.2956002 -2.1287947 6.691254 1.9789155 -0.7685652 -6.608591 2.6424875 -0.5788111 -9.165848 2.4787889 2.283584 -5.3795433 12.964647 2.7128737 -5.408065 -6.5190954 -1.9064783 -1.4965782 11.487818 -2.4321198 8.086586 -6.145567 8.856039 2.0513587 -4.5886364 3.8122675 8.2619505 3.8201869 -4.138258 -5.441221 7.9117765 0.76901174 -9.418316 5.6447277 3.5053678 0.8467017 13.998097 2.6819978 1.6569076 -5.9168377 -4.0993133 -2.8555353 6.05773 -0.28877825 -2.8082304 1.1141986 1.2219385 -11.037114 5.183776 4.3782973 0.83738583 3.5420732 -1.6609626 -4.740578 6.576541 6.0966706 -3.22152 10.243394 2.9946985 4.6949043 11.030283 3.5274062 -3.4286218 5.4311047 -7.033323 -1.7414248 5.5719995 -13.8212185 -7.301881 -6.966251 -9.273414 -5.6359816 6.34538 -4.417957 4.286021 -2.9649427 4.6577973 17.689703 4.3586197 -0.57958215 -2.1204505 2.858371 -3.319943 4.204416 3.1195867 -0.9900218 2.3727012 -7.2795024 -4.6989613 6.034672 -4.0156255 -3.5355864 9.051972 1.117741 -7.6991806 1.5683504 2.6843712 10.224905 8.7522955 -0.42062598 -10.3874035 2.3128 3.8978066 -7.558907 2.4554453 -7.056146 -1.2103829 -1.2027669 -6.8350053 2.8003557 -8.264016 -6.183625 -0.02672404 1.898003 3.5385249 5.76068 4.175987 -3.0885758 2.4448285 11.256453 15.359179 -8.046373 4.0393004 6.152556 -0.07388243 -5.038821 -12.395732 -8.528932 -11.625195 9.7042055 9.910262 -6.0282445 1.8292723 -2.480603 5.4472113 1.8907943 6.648276 -0.47373608 9.931919 -2.9818723 4.187221 -6.2896595 2.2255697 6.45072 3.2113557 3.7505965	Bendroflumethiazide is a sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide.
118796939	2.2064571 2.3793068 -2.5200517 1.6073123 -1.2463471 -5.1130505 0.10164496 1.6369891 1.5260932 4.803829 8.15653 -6.266667 -3.775434 2.4328473 1.9083505 -8.358182 -3.2458868 -2.5251515 -6.243172 3.6327915 -7.9453864 0.7362945 -2.2297165 0.84640443 -0.81876147 -1.3675345 0.04480681 -0.63690126 -5.9696217 -0.77589154 -4.6814766 -3.2169905 -0.7381705 4.0888124 0.95307946 1.1462107 -2.2807002 4.662357 -1.6220757 4.2009535 -2.2575176 -3.6771653 -1.5893316 3.1656141 -1.1816175 3.371011 8.090506 -7.632654 -7.77798 -0.35288596 5.1073956 2.1192465 7.7113934 6.208206 1.870584 5.7947383 -3.4649856 1.225568 -5.669084 -2.4431 8.5891695 -1.5883942 -1.4175677 -2.6354713 -4.2596455 1.5952047 3.517014 7.053203 -1.2946922 0.45643485 3.1899583 -5.347519 -3.7138479 -2.9207268 -0.9468548 -5.8668594 -2.3633733 1.3831086 9.961096 6.596073 2.0525453 -5.970859 -7.663804 2.3653848 -2.2851477 -4.5030985 -2.0606513 7.55527 4.3660607 4.674202 -0.58893085 -1.1324472 -7.3733387 1.4928467 -5.481807 4.7215304 11.230485 -2.8810039 -0.84686846 3.2763233 -0.5109161 -0.989208 -8.014724 2.9162157 -1.1617806 -2.9425955 -0.7738339 -0.137095 4.022648 -2.144488 -11.056629 3.3146057 6.5041857 -1.1013678 5.431195 3.8226388 -0.4605065 -5.3773456 -3.1276493 5.320153 8.421842 -3.4422739 -7.535706 -5.3370214 -0.0712212 0.53493047 5.1978397 -1.6463758 0.814252 3.1902075 1.1544582 -0.89463973 0.8555252 0.39882553 0.39661413 -1.4929531 11.810496 -2.6941707 2.156067 0.92689 -4.5411067 -0.61405337 -0.4771473 -1.293164 7.350333 2.8983424 -3.1464305 5.4499145 3.2824512 -1.3550793 4.0601144 -5.1707606 -1.080786 -5.115214 0.14553635 2.6313384 5.060048 -1.4390178 -1.7579368 5.506371 0.6832133 0.55664384 -6.8999095 4.949259 3.4503276 -6.4093556 4.27957 0.100885466 -5.5753837 -1.1498345 5.068998 0.92663383 4.0450797 0.38007814 0.52388597 1.5876123 6.7876496 8.298343 3.3640277 -2.3691764 -0.41138875 7.2027416 -1.926923 -4.1186686 -0.7544262 1.5718213 -1.9130085 4.1572275 7.873682 0.7149838 5.038045 8.766026 2.8872702 5.368932 -6.5632696 -1.6498989 7.5439534 0.100046895 -1.2078924 0.40935296 -4.8391914 -9.922575 7.7481956 9.7136545 1.3673108 2.4164817 1.7267822 2.8910809 5.6149964 9.876412 -6.2687345 2.634016 -2.1615307 1.9307241 2.7515304 -2.4485915 -0.44053483 -1.1095785 -2.225973 -0.605669 -2.88323 -7.41461 -2.7163923 4.8306046 -1.0672506 -9.283851 2.296292 -0.9274796 5.086408 -0.76535004 4.276797 8.862364 1.1527748 6.9777136 1.8737881 0.90669125 2.3674135 0.1693947 -0.41139293 -0.70370734 4.1699905 -6.0443983 -5.6221786 1.8212308 -0.6975528 -0.24654447 7.1243343 0.56270164 -3.920163 -2.3810573 0.1015584 4.025301 3.5889888 4.514957 -4.2231164 0.3831337 0.17159891 -5.0672946 5.143957 0.6878736 4.386227 -1.3326068 4.973172 2.5509973 0.6989374 -4.0003023 -0.061329365 3.1652923 2.7989945 5.04124 5.0717854 0.66075355 4.692728 9.028568 9.449212 -2.475235 7.197208 -1.8336282 0.77251804 -1.9015856 -3.201979 -6.2245417 -9.087968 4.5007396 12.408268 -10.196107 3.072937 -1.1548319 2.8232312 1.9343016 12.223867 -7.4241123 8.711393 -5.0622497 -1.0168319 -6.6660943 -5.9639187 3.5732012 10.801928 -1.4283279	Ferrous ammonium sulfate heptahydrate is a hydrate that is the heptahydrate form of ferrous ammonium sulfate. It contains a ferrous ammonium sulfate (anhydrous).
54585	-2.738626 5.280913 -5.4897623 -4.3481693 0.50827813 -8.691789 -5.983173 4.399579 -5.501156 5.480967 5.72104 -10.073226 2.265435 3.8628569 4.868517 -1.2645409 4.803007 -0.60348713 -12.65209 6.155159 -5.9067974 -4.8029666 0.11092577 -10.3486185 1.2817079 -0.72913307 1.4146912 7.3406754 -5.1710787 -8.984315 -3.0763748 -1.6127211 3.4466007 6.385438 -1.6087087 7.1752267 1.3371081 5.138311 1.4006541 5.1908727 -5.310505 3.9086912 -0.9092223 -2.9241874 -3.9011054 -1.9403276 7.4589934 -3.802924 -4.3320594 6.1199536 8.038422 2.2579753 3.0414393 5.588044 2.5509899 -1.8851016 -5.4057703 -3.719453 -2.5772243 -0.5008221 2.1554961 -3.7136245 0.8816634 1.881961 -3.5655148 2.5486753 2.6055832 1.9476857 -1.4716524 3.7241304 3.7797446 1.2801434 -5.085008 2.2441485 -3.5349057 -4.2785053 -7.0211105 2.7187772 8.75001 9.031412 -0.054142714 -8.80871 -1.8478564 3.5551624 -0.49717474 -3.071519 -1.0717163 1.2635834 7.6172204 -1.9030612 -0.8011211 -3.4594662 -1.7440671 4.278401 1.8990732 0.5658467 4.1449614 -5.070753 -6.812247 0.2880083 -2.0896976 -2.092895 -8.005446 -3.450674 5.501969 -0.4616205 -0.9359673 -4.395042 1.166958 3.696627 -5.77645 -1.0732055 -6.6251087 -1.8511969 5.765647 -3.6638331 5.06741 2.3540168 -0.6597414 7.5061455 2.4147856 -3.0261822 -5.0845613 -4.148881 7.9383736 -4.1096673 5.732777 9.126932 -0.27653816 4.286152 6.334875 1.3187058 -8.356103 3.3960738 4.6541734 0.5844517 -4.2166896 -7.3599367 7.290986 5.786174 -3.4569707 -2.1103666 -0.30650702 4.0328608 12.497248 -9.912482 -4.0998726 3.930385 -8.511877 2.0003514 8.936745 -5.995343 -9.568493 1.8892446 -0.6841404 0.19958618 7.5739756 2.321444 3.5470426 -6.165541 -5.6100364 -1.8366816 -3.7138863 -2.2601855 8.387757 -5.5232687 12.829591 4.8757277 -6.6359253 -4.55269 0.5457945 -0.23196954 7.4424253 0.2811368 2.9622567 -1.3261213 9.611835 3.1370506 -8.145642 -2.7970061 9.076923 -2.3890994 -7.5515456 -0.88126844 4.9695253 2.9643548 -8.181882 2.1997643 -0.4548708 1.3639079 10.176397 0.03379813 1.6281419 -1.3737835 -8.8946085 -0.83076304 5.7003207 1.7645614 0.60546535 -3.9647133 -4.459375 -11.34411 1.2059284 5.899136 -0.21639048 0.22916695 3.5401437 -1.5021076 9.157153 4.4110246 -3.2012374 9.211142 3.3876305 -0.79232866 7.6294336 1.9481659 -5.7194123 2.1414642 2.6127684 -4.26802 0.55866814 -5.157233 -8.60765 0.36282468 -9.677107 2.4965444 6.3413825 0.45581415 0.059664115 -2.8775914 2.3261611 9.424018 -2.556304 -3.4734993 -2.8752213 3.2464674 -1.9789 0.031934835 0.0054308027 -1.6170837 2.6257286 -4.9706817 -2.872258 1.8842553 -0.72395575 -6.1712995 6.033967 -0.7606368 -3.9516587 4.8417487 5.4741683 5.9085727 2.7666543 0.42105013 -6.962678 0.7730896 5.361524 -5.6658735 1.5990875 -6.3962235 1.1123526 -7.0519123 -5.3414893 1.4179275 -7.712184 -0.56091577 0.1110846 2.6988094 2.1165414 1.9000717 -0.20160726 -0.31471342 3.1514978 12.10726 9.420897 -5.8040466 1.5358167 5.3213067 0.92660743 0.9333613 -9.369058 -7.236807 -1.6635535 4.6277986 7.004963 -4.8989983 6.0478272 -0.78692144 4.4882584 -0.42150947 4.9134955 -1.5975792 7.4804907 -2.2786021 1.7462941 -6.1558604 4.0678144 1.2530626 5.6285987 6.0554476	Balsalazide is a monohydroxybenzoic acid consisting of 5-aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-beta-alanine via an azo bond. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, an anti-ulcer drug and a gastrointestinal drug. It is a conjugate acid of a balsalazide(2-).
53354807	-5.6582384 1.9124792 -1.9358511 -3.561566 -1.4697249 -8.906923 -9.003536 0.66979396 -1.0640393 2.9120932 12.241924 -12.3788805 1.6572 19.482273 11.660807 -1.8396585 7.938283 -0.38803083 -17.82699 6.386511 -2.5921688 -6.2391014 1.6944429 -8.912563 0.13597232 -1.886348 -1.7958925 14.814115 -3.6513577 -2.5888088 1.5096874 -1.4275545 6.6812677 4.847582 2.4015226 6.307875 -0.028917171 3.450377 2.7267694 -4.2907815 1.44835 3.1741488 -2.5994816 -11.982056 4.789194 -6.2774615 10.865604 -7.4089365 4.851199 9.923352 8.55831 -4.489065 6.2367234 7.917229 0.03726022 2.684091 -8.512394 -6.3313465 -6.115414 -4.6629076 -4.0859504 -3.851896 -4.2361035 6.3470473 -1.0901018 -3.0042064 2.0286713 0.64877236 0.9749241 6.676631 5.023172 -1.374604 -2.923355 1.9208782 -3.5425115 -3.6754713 -11.460743 15.608275 11.8706875 9.309212 -0.95951235 -5.501836 -1.1822283 0.17613496 2.77819 -0.99302876 -3.1996872 -6.534167 14.87059 -3.8120465 -3.6818047 -7.300702 2.7429328 -0.8290852 5.2393284 2.5025399 3.8707516 0.9467584 -2.9722886 -0.7112091 -0.030486882 -11.029478 -10.139394 -4.114557 4.411782 4.6899233 0.5473897 -9.131709 5.35076 0.007759452 -5.954701 -1.786893 -7.71911 -1.3420925 9.403675 -5.9754534 1.3852389 -0.23431686 4.0726166 9.919214 7.9024105 1.0742848 -2.3037105 -0.22527242 10.651124 -12.696137 8.496029 7.565524 -8.077601 4.3016057 4.724161 2.032428 -13.505642 3.4242353 14.650269 7.2550726 -3.9301803 -3.5049984 7.989968 12.79844 -8.124401 -3.361243 -4.968409 6.895665 13.053958 -14.089001 -1.9708323 -0.6450559 -10.409994 2.6914423 8.836733 -3.8542614 -21.208084 6.466234 -3.1304736 4.6245728 8.543142 3.4192798 4.012869 -11.874263 -8.130557 1.0229348 -2.3052855 -6.5007815 13.935888 -4.363061 11.335816 9.751034 -4.9850273 -3.8365939 2.8426013 6.1988597 7.1363406 -1.9373925 2.4148207 -2.5852194 7.564103 5.2287965 -6.370318 1.2084458 6.582786 -1.8650843 -10.724758 -5.720411 6.9635444 -3.339584 -10.187349 5.461056 0.41213056 2.5953135 4.1872425 -1.2515423 2.3896608 -0.3531349 -6.8566885 -1.2247338 4.9616632 -4.844526 -0.97328144 -1.1798142 4.62786 -8.034871 3.9251254 3.9831183 -1.2660236 -0.28904778 -2.4551444 -3.34446 6.4475274 2.6965742 -6.124536 8.582924 0.12145538 -3.0093849 6.1933227 1.8936709 0.18581101 7.719779 0.2412193 -3.9868913 4.5942507 -8.579653 -7.9966526 -1.1690819 -9.8037405 -0.8530254 10.235997 -3.1426182 2.9673822 -6.1714096 5.659083 13.023451 1.5978312 -5.518128 -3.018887 0.35948825 -2.9325602 0.15975918 -1.9417375 -4.0079803 1.2695999 -6.147095 -4.961762 -2.0141013 1.6866939 -0.91048324 5.3956947 -0.837316 -4.4570613 3.2365015 -0.7305088 6.5854073 8.364074 -0.25000584 -4.38504 -3.0280123 2.4413464 -7.934423 2.172238 -9.428085 -1.8192761 -8.964316 -8.247015 7.0016913 -9.449613 2.0288842 -2.4922752 2.6084743 0.8625048 6.796825 3.9430547 -6.4771247 1.0108751 14.757518 13.253983 -3.313219 6.326655 8.200959 5.2829833 -1.526183 -15.398855 -6.2080164 -11.080137 9.352112 8.9052515 -6.9329386 6.0686626 0.41184476 11.102934 2.0091088 2.5900226 2.859891 11.066871 -3.8889923 3.1037028 -5.4860764 0.5969753 -1.0955608 3.1397176 7.6279593	Prenylcandidusin C is a member of the class of dibenzofurans that is 3,6,9-trimethoxydibenzo[b,d]furan-2-ol substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 3. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is an aromatic ether, a member of dibenzofurans and a member of phenols.
102128928	2.7571764 5.587886 -2.1999974 -2.5914435 -2.2825377 -4.818509 -5.849225 3.3584096 -2.7300427 4.1878443 10.15406 -8.618168 1.9106736 9.661874 2.1825104 -3.61095 7.9228153 2.5249066 -12.269785 3.2694354 -2.9731803 -5.05521 -1.6175625 -5.2403774 -2.5076017 -1.6029568 1.9323585 10.117822 -3.4643455 -4.8080654 -0.22397992 -1.947533 0.017041922 4.322064 8.150522 4.7049713 0.6718159 3.0440793 0.8273549 0.12098552 2.0022748 -2.90372 -0.44749296 -4.8924837 -2.0852256 0.6690492 2.9991052 -2.2964935 1.9049687 1.4097149 6.758627 2.620489 3.0516968 5.8252683 -2.3515596 -0.764337 -3.3684244 -2.2685556 -0.19504857 -3.6732585 -0.39089113 -3.5386531 -2.508919 6.2575135 1.4262761 1.9623573 2.446184 2.4652364 1.6078734 -0.7154186 4.3172226 -4.6617618 -3.6360555 -0.12856387 -1.13633 -2.922283 -5.2478046 11.076714 7.4635453 7.3683724 -2.6330233 -2.1839726 0.41147515 7.5870023 0.71640635 -0.0034563728 -1.361215 -2.92922 10.706652 -6.6401973 0.44139516 0.23732045 3.1532738 -1.091739 -2.2074325 1.7003353 1.016367 -0.056350343 -0.5808941 2.9797704 2.2318683 -4.2683053 -7.33446 0.21259934 -0.40663671 5.001051 1.2757975 -0.25505644 1.6600833 1.9103491 -4.069294 0.38571876 -6.221868 -4.0189104 2.9433532 -1.7180438 -4.1666236 1.5845976 6.626049 8.855957 7.5536456 -0.67440474 -1.1456393 -1.2932478 6.8824224 -10.07899 7.1516666 5.374324 -3.3560414 6.173745 5.9189677 -2.973431 -7.6843495 2.6720653 10.563972 0.10027519 2.4768133 -0.6418598 6.3482747 8.451427 -2.7445853 -1.4360244 0.17434576 5.3450747 8.888368 -7.0746694 -4.7510567 6.0796504 -6.75188 -3.1360562 2.6066658 -2.895091 -12.480651 4.085971 -1.2383947 -2.0906188 2.1202335 5.09746 5.3702726 -4.3349147 -4.8323903 5.0725794 -3.515369 -4.4014544 8.084258 -2.2443619 8.010501 7.8107653 -2.5491781 -1.6793634 0.09245151 7.0928874 3.2168999 -0.0071406662 -1.5906641 1.1634705 7.3922763 1.2411051 -3.727679 1.6763244 2.5949435 -0.107842386 -6.0241485 -3.6573253 4.2196627 -1.5485591 -6.5132217 3.0756447 1.6868116 1.7639406 4.354653 5.769091 1.5820384 -0.54116774 -0.7369237 2.1516 5.7097635 -0.38100383 2.2366786 2.2446196 1.9687009 -4.8153143 1.369789 1.9651527 0.06903298 -1.2582189 1.823776 -6.2705026 4.216622 -1.4059684 -1.6180905 5.2761674 4.451802 -2.1964333 3.7526803 -1.0572867 1.3104973 -1.3842901 -0.271788 -2.525497 -0.6887866 -0.3755362 -4.7358017 0.58329785 -9.112592 0.49631593 0.8482064 -4.660574 -0.03999733 -0.87075436 3.5148818 4.67849 3.5952713 -2.9348395 -1.1741005 -1.5754286 1.6928396 -2.4756925 -2.746451 -6.107296 -2.600555 -6.6702247 -3.4011922 -1.834327 1.0760452 2.5226116 2.7183557 0.6012016 -3.852837 3.4538257 4.5631523 4.661587 1.813971 0.2618848 -0.7610487 -2.5283773 6.780564 -4.5153804 -2.4471602 -6.440763 1.9183154 -6.260192 -5.9844933 -0.9681878 -3.6321025 2.3851993 4.410041 -0.4455375 4.4224863 2.462726 1.203518 -4.626296 -0.24754068 7.3158126 2.5015683 3.934019 2.0265737 5.007743 3.8808856 -4.9101725 -12.062945 0.0012939274 -6.3102455 4.3724947 5.2834287 -0.11022182 0.7919379 -0.72522056 6.6769915 5.8019176 2.1469717 1.5842128 7.3218327 -0.35370538 3.1425402 -4.55123 2.81387 1.1309046 1.6067638 4.3106365	Pyranonigrin E is a member of the class of pyranopyrroles with formula C18H21NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole and a cyclic ketone.
45266702	6.670999 21.156246 5.1965284 -8.583914 7.68697 -24.87036 -6.7851944 16.617676 4.4263697 12.709648 17.699083 -12.900598 -1.3704705 9.150382 7.771717 -11.164964 6.129672 -1.9040728 -31.645777 14.012632 -22.360186 -18.40356 -18.410112 -16.978056 -15.674707 5.234534 4.4506865 16.54226 -7.882185 -17.0246 -1.747652 -2.5505028 3.3693254 15.96975 17.394098 10.064911 6.1258254 18.072363 0.26466134 4.5963955 -15.109361 2.2581892 -2.6949093 -8.38631 -15.689649 0.5781911 11.511888 -2.1152027 -4.6343274 7.9452257 24.479326 -1.9201502 13.778231 10.136223 16.832994 -5.5614157 2.8878968 -3.6809206 -11.825542 -10.818385 6.2629886 -8.719624 9.175601 11.013781 -4.5138397 1.4020929 6.953166 2.1577287 3.2414076 3.1133494 0.08585082 8.774538 -20.083529 7.030236 -3.1122875 2.4042768 -19.97507 7.129558 7.907356 8.848606 -7.105096 -11.786504 -1.2017592 7.1807013 1.3959031 -4.0290823 11.816539 6.782533 15.7684145 -7.1418757 -5.4911513 -3.7587476 4.8554864 5.186831 -7.137322 1.0850121 15.172364 -2.2494183 1.8571534 2.5140724 7.412056 6.8044076 -11.157276 -2.025041 0.007430747 -4.2194376 0.66376984 -5.4073973 7.55733 20.53647 -18.837122 -7.6779237 -12.277295 -2.5925987 17.335615 -1.9242877 -0.50436085 0.5975472 12.792896 13.361254 17.932669 -4.5239215 -25.290747 -1.4480608 14.37859 -23.28973 29.241129 15.33692 -1.448256 19.668869 13.416478 1.0794119 -19.257172 19.905792 24.182844 3.3926356 5.2554255 -4.1993895 24.168257 17.361315 -0.0030729286 -7.5306854 3.239135 16.697676 28.610203 -22.272636 -3.8314726 25.284403 -22.754255 3.2510152 17.93174 -0.53074944 -25.026785 2.109959 -4.9697514 3.063445 17.829094 17.240393 19.823277 -13.809188 -12.475931 1.1567585 -21.925547 -10.23867 10.636715 -13.204205 29.294107 12.30009 -19.766459 -4.2185535 5.928286 9.049678 14.140845 -7.4914293 3.8491273 -8.302279 22.30665 9.307639 0.12846398 -4.8702564 5.2664566 -1.1736042 -7.2985783 -2.9730833 11.473456 0.029519722 -5.380572 -1.9757551 1.5436484 -1.5866901 16.296001 9.0674095 1.7396892 -3.6987772 -9.770623 2.515659 3.1358829 -4.6481113 -3.94845 -2.5843232 -8.389845 -14.7085085 10.897495 18.882553 1.2178292 5.4068604 3.7856686 -2.9975138 15.912012 15.070882 1.6255798 6.001935 -0.32530177 6.1222806 1.1766139 11.520776 -5.2192707 8.718803 10.7063465 -1.0146854 -0.8488705 -12.153697 -11.240613 4.8786917 -16.828665 -10.39596 0.74753696 -1.0581784 2.5580049 -4.2311845 -2.4267266 16.893581 -5.0300374 -6.890607 0.94828594 2.1850255 15.078833 -4.964328 0.19612518 -4.011818 8.348359 -0.94948107 -2.3821142 -7.086623 11.602428 -2.9554803 4.7692566 -5.710023 -4.8692603 -0.10789162 13.346839 10.078202 8.900542 -1.8029795 -5.705808 8.416119 5.663818 -20.213827 -2.6049764 -5.9412694 -1.7846049 -7.782744 -5.0278964 -2.1206079 3.6211708 -4.704741 4.4035654 6.2223687 9.832029 -3.1733656 2.5458558 6.117562 15.714501 2.3791091 25.744923 -0.43291163 2.0226169 -10.492282 0.17324987 4.432495 0.5570757 -10.766337 -10.391364 3.8926117 14.292132 -9.973491 1.8259729 -7.5069404 8.132941 -6.8331456 17.840662 0.6049735 16.11924 -7.3512006 4.254929 -17.497427 -3.5068219 9.970245 4.88671 8.446474	N-methylanthraniloyl-CoA(4-) is an acylCoA(4-) that is the tetraanion of N-methylanthraniloyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a N-methylanthraniloyl-CoA.
115175	1.3893852 3.296676 -0.2517872 -5.3084335 2.1128082 -3.9877238 -3.970478 5.56912 -4.410721 2.6206098 4.67965 -7.835681 0.31359303 -0.75468785 0.05649346 -4.1974816 -0.4343838 3.9621143 -9.083969 0.7958049 -4.968916 -3.9826157 -0.14539497 -11.3648 -1.5207168 4.6713114 -0.5368291 7.4263315 -5.6238136 -5.20088 0.7485259 -3.4032469 0.70779055 5.478918 4.546795 6.065135 -3.0094357 11.349709 -1.5034574 4.8382053 -3.071417 -4.429157 -0.050002627 -2.9770796 -6.3089314 -0.86827517 0.69513583 0.6482366 -0.5253775 6.0145807 7.138902 2.5210338 4.4571013 5.0456123 2.4951007 -5.407854 -0.2585159 -3.2415729 0.088396505 -2.2452538 -1.6668227 -8.708276 -0.07484566 9.262121 4.166171 1.6997465 -0.3933637 -1.4585652 1.9918593 0.21890417 0.6971199 -2.2193668 -3.203085 4.4329004 -2.5271971 -0.28507543 -2.2670522 6.3133974 2.4963834 2.856281 -4.47955 -2.9335282 1.1259643 4.5193176 1.605634 -0.96632254 1.7918429 2.2460823 10.718507 -4.252309 1.0297688 3.2606285 3.6656616 -0.71974236 1.0564429 -1.1892257 1.3632307 -1.6114099 2.5208476 5.667004 2.7205584 1.8414848 -4.837432 -1.3880457 -4.981129 4.8559594 1.9501092 -0.2975382 2.744281 6.7454205 -3.8396647 4.0918965 -6.917333 -1.0104287 3.2198853 -1.766731 -0.012194678 2.9946806 4.640979 8.795624 8.743324 2.504283 -6.7845845 -1.7260439 4.455308 -11.972813 6.7605643 8.367471 0.3749856 4.4833755 9.654277 -4.7160583 -5.1548285 5.3431273 7.0002694 0.44229722 2.7254963 0.90451694 10.0044985 1.5800602 -5.444776 0.23300183 -0.5861368 4.2875643 10.851994 -12.502784 -4.152227 8.764809 -7.0584073 1.1973974 4.7198935 -1.3826303 -6.2269826 2.3976512 -4.5911007 2.8272471 5.924271 7.3364472 10.3025055 -2.1257164 -7.6246443 0.58310765 -5.125609 -5.6712847 8.680161 -0.563936 7.5757065 8.44731 -5.14156 4.1443653 4.006245 6.360711 1.4214568 -0.250018 -1.2598939 -0.8638537 11.258468 3.9837306 -9.992709 -8.848155 2.767835 0.24620447 -5.7028747 0.27442396 5.4128804 3.8199098 -3.4399426 1.4518472 3.504023 6.3543468 3.2015605 7.3169665 -2.3569217 0.4793697 -2.4507692 -0.21940437 1.2257577 4.5574417 3.4289927 0.801331 -6.428128 -3.082579 1.6572245 4.9054646 0.34788212 -5.905338 1.187782 -0.8228977 1.1587312 1.9824817 -4.6028953 0.38980362 4.432378 -6.898291 2.4154007 -0.17880872 -6.164963 0.20369105 5.62934 -3.565457 -1.9458869 2.0994647 -6.7961454 1.9390231 -14.948255 1.4848862 -1.1613011 -0.18322125 -3.7311726 3.6985447 0.6240887 4.9564047 -3.4292524 -3.7450395 -0.902201 0.54912955 7.3787127 1.0437558 -3.4292762 0.48857486 0.5025689 -3.996444 0.76325643 -1.5414182 2.4254246 0.7640237 4.5360093 -1.57639 -4.592965 5.4433002 4.9108076 0.64084566 1.3095622 0.79116166 -1.0778546 -1.677051 5.0500746 -7.439217 -4.655692 -6.0755806 0.8242384 -4.847208 -1.8121608 -2.2669635 2.3451545 -0.82172745 -0.5097248 -4.6379843 5.0168705 -0.5927704 -2.54017 -3.608546 2.3920343 4.0787783 4.0585823 6.036597 -2.3910036 -2.285645 4.8549767 -2.7421317 -5.9935584 -3.1371672 -3.1195424 0.022734374 7.255016 1.4860661 2.6648028 -0.83669996 5.986217 4.111098 6.328497 1.969839 6.2593265 -0.89145553 4.02841 -6.7353473 4.25499 -0.6064545 3.5397706 5.6673975	5-(tetradecyloxy)-2-furoic acid is a member of the class of furans that is 2-furoic acid in which the hydrogen at position 5 is replaced by a tetradecyloxy group. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a PPARalpha agonist, an antineoplastic agent and an apoptosis inducer. It is a furoic acid and an aromatic ether. It derives from a 2-furoic acid.
13632872	7.208398 5.110195 -0.17393866 -3.5912673 -6.4515004 -2.8494818 -5.614582 -2.3123121 4.904169 10.401642 12.715625 -9.794731 -4.173067 17.24813 5.257222 0.22121505 18.922167 -3.6202888 -11.392364 5.9374313 -3.606089 -17.191933 -10.419588 2.845457 -10.598211 3.6776552 -1.6699376 18.242414 -0.8853618 -10.062668 3.1405487 2.4566782 -2.9938722 7.5765343 14.033571 0.17112854 -2.748375 7.2085667 -8.3538685 -0.61823815 -8.08194 5.095314 20.654068 -5.70647 -3.8418927 -1.5675151 1.4012507 -0.5137528 -2.948208 4.8937087 8.005667 -9.11587 6.5528717 0.662048 1.7569937 13.957793 -0.2484406 11.732209 -1.5267704 -1.4095458 11.164673 -9.511107 -4.9233 18.04905 -6.37711 -6.379708 3.2056744 5.8693237 0.9536933 -5.1054487 -9.044016 0.24430339 -10.838981 -2.7096853 7.8590374 -5.509997 1.735311 14.696547 5.3117642 6.5717483 -3.446897 -1.9352177 -1.6135786 10.631138 3.3129852 -5.834997 4.3287115 -7.368098 14.517421 -4.4568276 6.558066 -1.7205921 -6.10937 2.756967 -0.9832837 8.269938 -0.27216128 7.161582 -9.356194 -3.7002013 1.0210859 -14.698446 -7.4503593 2.6575189 7.2869077 8.477738 -8.905639 -12.921313 -4.3231907 12.007858 -12.321711 8.2442 4.636499 -2.1432235 10.207641 -6.6682553 -0.4297245 -4.7303615 7.269535 12.06457 4.913121 6.0275083 -5.4362216 -2.5099964 13.562788 -15.332634 11.016243 3.0225914 -3.815854 11.060867 0.7482281 1.5876364 -12.305005 1.4774858 12.825209 7.5178733 4.891781 3.9160354 13.962421 11.421845 -9.602471 0.65547204 1.8858231 5.6473246 2.501829 -9.938532 -11.056751 5.9673195 -5.3649197 -1.3606126 -6.849544 -3.5742621 -10.097247 4.1031666 7.0857244 -1.7783313 5.9728403 6.2210293 10.7926035 -6.3090286 -4.153554 3.419971 -8.322896 -4.307083 -15.811873 2.0317664 12.381927 2.4468846 -8.174254 -5.5871983 4.091784 8.952249 -0.4755957 0.5239887 -4.045668 -4.4741597 -2.2884903 8.743852 -2.931854 3.393516 -7.7107525 6.031923 -10.62275 -0.7323772 7.775952 0.51487696 -9.461512 4.339915 2.7101426 1.4501735 10.846827 7.0721703 5.562678 -9.076914 6.7682695 0.9165849 10.443895 -2.6464252 1.9720953 4.0358925 4.5093713 2.7213547 7.470776 12.378646 4.6785855 6.078086 9.096735 -1.6030052 4.5727854 8.057206 1.2781297 -0.16670978 -9.821258 -10.181313 4.484454 1.1661319 0.47414845 -2.3162816 1.6885431 4.2158203 7.5809913 -7.991331 -6.625925 -0.84139264 0.8977536 -14.241438 -3.1063683 3.5090811 3.2656488 8.502536 -1.7167789 1.3550605 5.2918468 -6.259728 2.4285135 3.8682785 5.2063127 -0.60380477 -3.9904857 -14.994202 -7.0297256 0.95938295 -8.260465 2.8311229 -8.454743 -3.124256 -1.5052239 9.448414 -4.9626455 -7.7155147 1.4809674 2.400467 -5.066536 0.2181782 0.8816077 11.598468 7.043288 -5.2679133 3.9547765 -0.32037726 -12.111811 1.7833009 -8.444764 1.1476746 -4.632192 -7.946402 4.7841825 -1.2480954 6.6630387 -5.7632775 2.304215 -1.32169 -5.4020452 15.670412 8.881323 0.05727163 -3.2279694 4.004739 -3.4603245 -8.534891 -15.146958 -4.4104047 -0.62686896 0.89235795 -0.26002583 -7.6577086 -15.757967 1.8720441 14.029265 6.3475075 7.9514146 -2.6775556 19.58722 6.9864902 -7.1592593 -17.761835 2.091718 -4.7215853 3.9898007 9.372609	Soyasapogenol E is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13, and is substituted by hydroxy groups at the 3beta and 24-positions, and by an oxo group at position 22. It is a pentacyclic triterpenoid and a cyclic ketone. It derives from a hydride of an oleanane.
11429981	6.909741 4.6778398 -0.2179832 -4.809145 -5.4797063 -6.911126 -5.1581464 -1.0641667 0.8135106 9.729553 7.930743 -9.814999 -3.2062712 10.3448 2.804159 -0.9845611 10.142635 -3.8325388 -9.351441 4.8698554 -8.17092 -10.5182495 -9.926467 -0.84703964 -9.30613 3.901232 0.5884211 16.471638 -1.1164492 -6.8618164 2.6275163 0.6027098 -3.5110383 7.6424236 13.512303 -0.50420344 -2.9810534 6.586054 -6.559686 0.42229038 -4.702757 0.84987116 12.389325 -3.0268793 -4.970211 -3.8572063 1.4893463 0.33345973 -2.7938166 6.2224307 7.3357415 -4.2038455 6.404118 0.99587494 2.1947832 7.157045 0.69609845 7.3480425 -1.5655648 -3.1057448 8.498904 -11.739165 -1.9856118 14.773725 -3.1261535 -3.6123865 4.641275 4.3700004 2.701346 -4.9299264 -7.8583994 1.6203693 -9.2684355 -0.5980598 4.4247756 -4.2463994 -0.5781671 12.103923 3.7272747 5.526677 -3.510296 0.12787025 -1.6380816 10.407138 4.556621 -8.423109 5.903848 -5.7108426 14.235517 -4.357253 5.0939436 -1.6382968 -3.7678351 -0.05927258 -2.2632637 7.0602493 -1.972117 4.2700095 -6.0997934 -1.3581796 1.1177032 -7.3277407 -8.008825 1.6410924 6.477887 6.610783 -7.0382566 -7.275616 -5.054103 10.203408 -9.374211 2.9744544 1.8759327 -0.16022052 8.091754 -5.612955 -1.2459998 -0.7118579 7.9408984 10.646746 4.464119 5.2447124 -4.8837953 0.6554236 8.761409 -13.880226 10.823642 7.1150436 -5.58067 7.756557 5.7449937 0.29782575 -10.985253 3.2116225 9.415414 1.3215611 4.5362153 4.442306 11.150658 6.1317115 -7.269464 -0.38954666 1.7304038 6.493529 2.5304863 -8.500143 -7.358896 5.6591644 -5.3875504 -1.24242 -5.6291366 -3.377268 -8.6832285 5.292376 5.061293 -3.311107 4.022614 6.412814 8.411082 -3.4337306 -5.709812 1.6260352 -5.2872624 -6.483478 -10.172776 -0.56655836 10.125241 3.19218 -7.399168 -4.074355 -2.020065 7.9266543 0.09284566 0.931289 -3.5523186 -5.2115803 0.72778416 9.613073 -6.265005 -1.9510931 -2.946158 6.2887225 -7.2421627 0.41500464 7.346245 2.7889411 -4.849698 2.384177 4.2801247 6.343462 7.729465 6.807061 2.8498144 -7.617197 4.2059903 1.7718374 9.520067 1.8288574 3.6010146 4.478571 3.0482304 2.4917054 5.04803 9.6748495 4.345792 3.1439621 6.4004917 -2.0503843 3.2546775 5.480005 -0.15450095 -2.8278973 -7.4122624 -8.930691 2.2242541 2.2838688 -0.40669772 -2.5231957 0.4258092 0.94238156 4.8711524 -7.320587 -4.155571 -0.5801258 -3.288668 -7.8802333 -4.8537354 2.3704631 -1.0165371 9.82666 0.08377999 0.6885543 3.6822803 -3.210345 4.415741 2.2327485 5.2165856 0.39121187 -2.7418737 -11.147628 -6.5217695 0.7975143 -4.5097847 2.367241 -5.513598 -0.6929501 -2.4744945 3.8322659 -6.76307 -6.2151647 4.630997 1.3755164 -2.051164 3.9947093 0.506927 8.807231 5.2728524 -3.286665 -0.32856643 1.2818065 -6.9508104 1.7399926 -5.4567733 1.9683204 -2.752452 -3.4548376 2.6623003 -2.503496 6.4670916 -1.8779254 -0.48470074 -4.879793 -5.7960157 7.9159513 10.672903 -0.2789518 -0.2739122 2.242732 -1.7333906 -7.350263 -11.2771435 -2.6739025 -1.2107749 2.9329915 2.8332374 -6.1203213 -13.652452 -0.43013844 11.0068035 4.7084594 6.0237103 -0.23428708 15.082294 -0.37749535 -5.4646273 -14.982165 1.8276534 -3.394928 1.427872 7.281768	5alpha,8alpha-epidioxycholest-6-en-3beta-ol is a cholestanoid that is cholest-6-ene substituted by a beta-hydroxy group at position 3 and a peroxy group between positions 5 and 8 (the 5alpha,8alpha stereoisomer). Isolated from the sea urchin Diadema setosum, it exhibits cytotoxicity against variuos cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is an organic peroxide, a cholestanoid and a 3beta-sterol.
176879	-3.2633388 4.7670503 -0.88966894 -4.812921 -0.5230508 -6.9207006 -6.2324085 1.1119198 -4.498344 1.0853232 6.77548 -5.725749 1.867118 6.336184 4.0582085 -2.1848714 1.180707 -0.6076671 -8.167772 6.2494574 -4.701826 -1.0584267 1.1846203 -6.273951 -1.1470366 -2.0742269 -0.47904256 7.485388 -2.2206712 -4.690421 0.253615 -1.9061656 1.3274375 4.1289697 1.2550321 5.829901 1.6620802 2.105658 1.0625817 0.85358965 -2.4428246 3.4740155 -0.018789858 -4.878312 -1.9979237 -4.9884806 7.5389886 -4.091579 0.2224288 4.345951 8.418222 0.046374023 2.7314544 2.376933 -0.3745188 -0.7294007 -0.5200339 -3.4929318 -5.1342654 -1.2245511 -1.7666837 -1.4344388 -0.28788197 3.9722447 -1.0382564 3.233931 0.38795373 0.95958984 -0.9155788 2.6672285 -0.17807999 4.2821307 -4.338487 1.8796263 -3.4282715 -0.20568486 -6.621466 6.9189906 4.551262 8.209546 -0.11913032 -2.6989193 0.17241406 1.5793551 0.038107336 -3.556274 -0.39340723 -3.156956 9.658344 -2.199118 -3.2029314 -7.166981 0.21751206 2.4007945 1.8877597 1.8872709 1.3972882 -0.005706504 -5.0484934 0.71398556 -1.0927997 -3.7231944 -3.9283485 -2.8098056 2.0992532 -0.09171584 -1.0003834 -6.7461524 0.43475384 3.4393072 -3.7153876 -5.6910844 -5.951159 -1.3076407 4.7347107 -2.7195554 2.8356466 2.9318187 0.26113886 4.5034647 1.7155751 -1.2042851 -2.8467884 -0.14103578 7.665783 -7.718448 6.8103633 6.421895 -1.4551611 1.0731908 6.346634 0.33820945 -8.387227 3.789956 5.0136313 2.9203293 -4.210088 -4.4147444 3.039933 4.56086 -2.5408804 -0.9684545 -2.723272 2.4222045 9.650778 -8.895046 -1.6476082 1.4095832 -5.3602676 1.612926 8.16219 -5.3530374 -11.157256 3.8560724 -1.7265128 0.6437548 2.084857 0.14859967 2.3606336 -8.630151 -3.5598862 -1.4269034 -3.940986 -3.035572 5.7213526 -2.9648988 10.1351 5.490392 -3.9072225 -2.6092756 -0.1462396 0.60680664 5.2821236 0.29144537 3.1848063 -4.631893 5.1881676 2.2870224 -7.1603513 -3.1747782 6.9589343 -0.08750775 -4.0606556 0.18331368 3.431747 1.029925 -7.5120745 4.363645 -1.4998045 2.0651438 5.6830764 -1.1973026 1.0842931 -3.8644245 -3.590052 -3.1741784 4.0727987 -0.029922277 0.62890077 -0.45007828 0.82355547 -6.5613947 2.2988214 3.5794053 0.15665646 1.3069689 0.7073557 -0.16797525 5.960444 3.5608087 -1.6246202 4.7226896 0.51154613 1.3524005 3.7180302 2.8227124 -3.626944 4.3968916 0.86401737 -1.3073841 2.80651 -6.7210336 -6.3380413 -2.38368 -7.8385544 1.8004181 6.621556 -0.9580521 -0.3737566 -1.3956842 2.656507 10.211558 -0.24232513 -3.7899182 -0.54617405 0.607362 -1.7743806 0.11290647 -0.30876973 -0.111096025 0.26009962 -2.4278874 -1.8386214 -0.6866554 -0.7861421 -2.7661405 3.0980172 -1.8905584 -5.100772 2.1730301 0.9167684 4.8830633 6.2084055 -1.1960238 -3.9037201 0.21831691 3.6802647 -2.893987 1.5936687 -3.9490438 -1.4441524 -2.2403998 -5.908454 3.500825 -4.4792733 -0.5801747 -2.4343345 2.340749 1.0981506 3.4272456 2.0290291 -3.3700979 1.9501644 7.3210487 10.27225 -5.0730605 3.7156785 4.731622 1.561419 -0.79750437 -7.803382 -5.792344 -5.357249 8.282325 5.071807 -0.8995472 4.483822 -1.3104265 3.9567375 -1.5541047 3.1382449 1.4241899 6.6802807 -5.4019547 2.2281182 -5.3031898 -0.7913344 0.87723076 -0.22951268 4.7179394	Bifenazate is a carboxylic ester obtained by formal condensation of 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylic acid with 2-propanol. It has a role as an acaricide. It derives from a carbazic acid. It derives from a hydride of a biphenyl.
24771802	4.501944 1.1945858 -1.9992406 -1.1310853 -4.324103 -0.35076162 -5.462836 1.5896938 1.3942158 7.4963627 3.6946356 -2.7840254 0.37651294 11.483595 3.8027701 -0.026485622 10.953165 -1.618008 -5.3975472 2.844063 -3.9651227 -7.1955614 -5.068939 -1.987003 -5.8505383 0.5387676 0.7242954 11.882834 -1.9399348 -4.510399 0.41621214 1.3177668 0.17694706 5.8216925 6.038688 1.2665424 2.6241755 2.5359962 -5.823835 0.98626375 -3.3787768 2.6150086 11.457202 -1.589314 -1.2573425 -3.041988 4.6307673 -2.816457 -0.8329831 3.4157128 4.741538 -4.3922505 5.655757 -0.8559197 1.7290809 6.943187 0.52069324 2.3850195 -0.5772801 -0.65946096 6.7896028 -5.370317 -2.1109378 7.514653 -1.8265604 -3.592311 1.5940928 2.7621517 0.74997365 -0.9038527 -2.6063838 2.8000133 -4.3473425 -0.22117788 3.4449759 -1.8466425 -0.41663045 5.117446 4.278134 2.644891 -1.5040022 0.12853564 2.2787352 5.4390674 1.8433512 -4.2395854 3.0800815 -3.7332025 8.381759 -3.4293838 -0.022871466 -1.2408059 -0.3024721 1.6185682 -0.38901284 4.522484 0.56957954 3.507275 -3.369627 -0.72707784 -0.43791968 -6.7411036 -2.8004582 0.67959493 3.7067363 2.228969 -5.088261 -3.630765 0.19287108 5.0629086 -6.408544 1.4180275 -0.7144817 -2.339432 2.3920522 -2.9476182 0.17080963 -1.9568102 3.7057898 5.587719 1.7068963 1.3233206 -0.29331315 -1.095202 3.7287922 -8.132051 5.4941387 1.2747053 -2.0379367 8.267444 2.873747 0.16060199 -6.2439494 0.07020456 5.6415873 2.9746823 1.6133511 3.4820302 4.9852657 5.939018 -5.522513 -0.8560879 0.18803513 3.4826243 2.313591 -6.6048737 -4.120649 3.2766151 -5.4233394 1.175174 -2.3925595 -5.0980062 -6.50773 3.3242316 1.7834445 -1.6976311 1.3493338 3.802387 3.8506103 -2.950018 -1.9470303 2.016762 -4.6367 -3.444533 -7.409785 0.8713685 3.6265025 2.8752027 -3.172399 -3.666719 1.7892804 3.5165195 0.3856132 1.226958 -0.14809182 -2.8946977 -1.5647681 6.172604 -0.618899 3.1956353 1.5652748 2.0870411 -3.1847677 -1.6423628 2.7773714 -1.7560694 -4.5749173 2.2339401 -0.10058671 1.3979751 4.470648 2.2797828 2.3691602 -3.214506 3.0075705 2.0270264 2.1744552 -3.3161826 0.9600154 3.0700762 2.2653255 -2.8145053 4.325891 5.303752 -1.0754256 3.6148565 1.8400972 -2.2713766 2.5870423 3.877967 2.5472808 1.7448144 -4.1925545 -2.6020596 1.2583824 2.155037 0.2072416 0.14357871 -0.74377525 0.7268058 5.032551 -4.718757 -2.331425 -1.1343366 -0.414801 -6.8660398 -0.20720339 0.7578348 2.5444674 1.5542285 -0.020631552 1.0005044 4.775891 -3.353607 2.1978006 2.4809885 2.1267848 0.5631358 1.4822928 -6.7815394 -2.7739303 0.015755296 -2.435427 0.5252063 -3.5151436 0.7342665 1.0391517 3.6654625 -2.3943167 -3.917644 0.7555392 5.6096306 1.4073393 0.73625827 -2.115463 4.3547564 3.4964197 -3.0596468 1.7905748 -0.07323006 -4.9752893 3.2392519 -5.2249136 -1.4625305 -5.557478 -3.7759352 2.1616273 -0.55106884 2.4920814 0.5463895 0.94074583 -1.2410219 -1.8136858 7.358388 3.228663 -5.85999 -1.644979 3.2164428 -1.4597002 -3.7785604 -9.78529 -1.2257092 -3.1862845 0.55642784 0.9361104 -5.9231725 -7.280321 -0.10018778 6.0303855 3.6581492 3.8694139 0.9666977 10.103916 1.2700603 -3.263026 -9.16142 1.7636182 1.3200686 0.38633704 4.047025	2-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol is a tertiary alcohol and a cyclohexenylalkanol. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
709625	0.20924124 4.1412573 -0.5007329 -4.187346 0.3580048 -5.9217167 -4.148859 2.9630785 -4.9245596 2.6767597 5.8424354 -3.69889 2.7836041 0.2919177 2.010354 -3.272961 1.6375104 0.2849348 -5.7706923 4.1513314 -3.3718562 -2.333481 -0.7849958 -6.228364 -1.3210149 0.06794509 3.3255358 5.1635017 -2.4353752 -4.9911203 -1.7639098 -1.7716125 0.9951205 2.8211594 1.8780806 4.1324906 3.2606428 3.5074043 0.9980311 3.3062205 -2.8114312 1.1937301 0.91094625 -1.7974335 -3.3308153 -0.45842347 2.8753731 -1.5793874 -1.7927871 1.5538983 5.1465325 1.7233589 0.45897228 2.346686 -0.7358874 -1.2587423 -0.66551274 -0.4915629 -1.2686788 -0.94949996 0.29753304 0.33934277 1.4748385 2.2028482 -1.3417178 2.8344934 -0.036883585 -0.0021578595 0.81264526 -0.74007773 1.9122031 2.8507228 -3.8660674 1.1493828 -2.1541624 -1.6679416 -4.4747314 3.21938 2.536975 4.9946427 -0.72183764 -3.332733 -0.38326648 2.3952386 -0.23984754 -2.6449451 -2.1586258 -1.2193174 4.018826 -1.1045312 -0.4474516 -2.635059 1.1421814 2.75218 0.120419614 -0.71881694 0.018929124 -2.021816 -4.8106194 0.168585 0.428492 -0.98981464 -3.2243257 -2.1163836 0.23484413 1.0334487 -0.8985278 -3.3546128 1.1154088 1.2280122 -1.6725078 -2.7454154 -4.49389 -2.7087865 2.6957772 -2.4155035 1.6197901 3.7961326 -0.46521053 4.4702697 1.8460454 -1.4345278 -1.2554476 -1.4301792 4.50143 -5.120105 3.2221744 4.197138 -0.9451872 1.0983881 3.599357 -0.63438225 -4.8321943 1.5600598 3.208748 0.83223075 -1.6019182 -4.1336064 4.1780863 3.0657678 -0.07668544 0.4595973 0.9523276 3.2839081 6.248926 -6.95134 -2.1953673 2.396826 -3.1714444 0.44554186 4.4258666 -3.309388 -5.7714577 1.8179827 -0.1142559 -0.29562742 1.897302 0.89236045 3.362814 -4.528628 -4.2015886 0.37699616 -1.2383143 -2.4112425 3.73499 -1.9113961 6.3301105 3.7526257 -3.2054703 -1.5614978 -1.1819097 1.3175106 3.4431117 1.0022643 1.4321092 -1.5464052 5.0519133 1.2012904 -5.1475377 -2.1734347 5.7069716 -1.6906474 -4.910736 0.51777947 2.7122452 1.5151016 -5.163979 0.28118768 -1.7320018 0.8411566 5.395806 0.7582835 1.0818467 -2.007857 -1.9915183 0.8342653 5.6528664 0.91751075 1.4841453 -0.30458573 -1.1881611 -3.9319205 1.228381 2.904907 -0.8076433 -1.2716076 2.063695 -1.159686 4.514919 1.5612798 -0.23785673 4.283687 2.36067 -1.4049929 4.5617485 -0.19020633 -3.2658362 -1.5045495 0.69081175 -1.1629779 1.0568523 0.41762754 -5.4235935 0.4419231 -4.2477627 2.2954128 1.8927213 1.4786363 -1.3719484 0.24417543 0.5735666 4.644448 -0.73140347 -2.098149 -1.4016879 -0.7625632 -0.9383881 -0.8941374 -1.5777311 -1.2169842 0.2939579 -1.3741777 -1.4801282 -0.023158967 0.1729163 -1.5552862 -0.2529416 -0.3556554 -3.7705662 2.222056 3.42361 3.837567 0.5672709 -0.22365661 -2.6900756 -1.0438383 4.7082753 -2.0692887 -0.13630861 -4.0153317 0.28861412 -4.2328963 -3.7972956 -0.10658109 -3.7093885 0.58544934 1.4119455 1.0775585 1.6800845 0.15900439 -0.59089065 -1.0536053 2.7615044 4.9725313 3.1989172 -1.4807655 0.13126957 3.2944021 -0.36890295 -0.54330206 -5.732248 -1.0017874 -1.0250956 2.9969923 2.22633 -0.47684276 2.9159276 -0.2515544 3.0576024 0.056680903 3.0370746 -0.31743476 2.9915447 -0.66835296 0.489074 -3.4655588 1.257161 0.4743774 2.5518794 3.593108	N-cinnamoylglycine is an N-acylglycine in which the acyl group is specified as (2E)-3-phenylprop-2-enoyl (cinnamoyl). It has a role as a metabolite. It is a conjugate acid of a N-cinnamoylglycinate.
52921800	3.7298236 6.933501 1.3533341 -6.717842 -0.84856445 -5.004714 -5.6391153 2.9077978 -10.258676 7.2685995 11.796172 -7.750817 4.690059 0.07044731 0.88267267 -4.240998 4.2246413 7.157818 -11.772658 1.3219001 -1.3872406 -1.72331 1.2904096 -11.978762 -4.53812 6.8678346 1.6133325 12.03218 -6.083522 -6.5653086 0.066084616 -5.951433 -2.9476695 5.576127 12.836207 8.429264 -1.9107463 12.498741 -0.7363675 7.4063864 1.2418561 -10.925983 -1.8438544 -1.9333651 -10.365943 2.8931022 -1.0132957 2.4894216 -2.708686 5.308045 8.744294 6.3689194 8.227517 7.4518633 3.0195067 -7.35888 -1.0486506 0.11489908 1.2776351 -4.8340282 -0.009929512 -11.723076 -0.6891737 14.641009 4.57078 1.2685125 1.071979 -0.8838386 5.255351 -9.407025 3.8938615 -2.8210673 -4.6903076 3.1968222 -1.3179789 3.0028787 -2.3545012 8.987415 4.438013 2.1704714 -5.2939615 0.061004583 2.7611861 11.915714 2.342064 -0.86069673 -0.9181254 0.5662558 12.276778 -9.456406 2.6687758 5.236056 9.315543 -2.9242802 -1.522638 -1.5933838 -0.4322753 0.42959297 3.4361901 5.8561125 4.7869015 2.549076 -6.290156 -1.2266308 -9.598268 7.2946224 -0.049059413 1.5038762 5.4689646 8.840786 -5.2309275 3.6412437 -12.013851 -5.144426 -1.3255702 1.5753509 -6.7401304 8.135333 7.285955 11.018164 15.246182 1.8890221 1.4998248 0.45944613 8.867972 -20.08499 9.196438 14.345888 -4.1664863 10.764058 11.946398 -9.258158 -4.7037487 2.921363 8.792817 -4.711411 4.6409388 1.035786 13.998439 3.553548 -4.838695 0.8594234 2.925886 5.2412367 10.458305 -17.720787 -5.577336 11.648142 -9.362202 -0.34074777 -0.14797634 -2.2779365 -10.773848 3.0343149 -3.8209612 2.781908 1.8182083 10.360107 16.673769 -2.8693693 -12.561953 5.847474 -2.7750525 -6.4092035 10.387555 1.3922118 3.5029376 11.991432 -4.287998 7.2317643 1.7166822 8.269821 -0.7241156 3.6666098 -0.9130592 2.1897562 14.133355 3.5788522 -10.116064 -8.110555 0.84907126 2.487497 -5.077661 0.5622212 9.197202 3.8700652 -4.299379 -1.5900337 5.3680277 8.809928 2.3562253 12.922891 -0.23615965 -1.9336551 2.0844243 5.607744 5.9157324 6.0233836 7.2826114 2.8288908 -2.8361337 1.6335056 2.827797 0.87257147 3.1392074 -7.2649083 1.1446948 -4.1269236 2.5012205 -2.031529 -5.006487 2.7535682 8.190442 -11.718067 4.64296 -4.6486406 -1.4659684 -7.1917276 8.195222 -5.1928926 -4.930322 10.929861 -7.36297 5.0245757 -19.582512 5.532336 -8.518027 -1.3598479 -6.2320995 6.902768 4.4407935 1.7306794 -2.7752652 -5.8973646 2.222688 0.7053026 12.2279215 -2.2551143 -8.370572 -4.7761874 -2.913114 -2.2954676 2.3876517 -2.0243044 0.35108644 4.857188 -0.6136842 -0.4541086 -5.2858353 13.165093 9.713739 0.44844705 -2.0107207 2.426056 4.311305 -5.877145 10.639215 -4.844772 -10.10537 -6.749038 4.4622397 -6.0741067 -3.9786496 -4.7543344 3.3599715 1.834522 6.3215914 -6.5317693 9.578302 -3.130766 -6.5532603 -2.9550014 0.61872464 3.3094692 -2.5323918 14.492742 -2.5311034 0.40671417 8.730448 -6.069615 -8.3167715 5.3276353 -3.662748 0.3810411 8.584561 8.254589 1.9404263 -4.63685 7.99191 8.644825 6.757242 1.7520716 6.0153794 -0.719963 4.8732696 -3.0875576 4.5989404 0.6461817 2.2595713 3.2974415	(9Z,12Z,15Z,18Z)-tetracosatetraenoic acid is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 9, 12, 15 and 18 (the 9Z,12Z,15Z,18Z-isomer). It is an omega-6 fatty acid and a tetracosatetraenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z)-tetracosatetraenoate.
4178	1.2092807 3.9419236 -2.7256892 -3.256234 -0.22336072 -1.5396702 -3.7968113 1.9886312 -1.2691602 0.65517557 4.35131 -5.3305697 0.3652975 5.8063006 0.81715924 -1.8872035 1.1663299 -1.2393296 -7.5018115 2.6945245 -2.111198 -1.7932677 -1.0292388 -2.303287 -0.705325 0.27110052 -0.7714677 4.8676195 -1.3597629 -4.0712676 1.302509 -0.07638691 0.72386754 3.1493278 1.6191578 3.4584801 -0.09894338 2.3607213 -1.1335058 -0.41055384 -0.34529936 2.4994247 0.750697 -4.474018 -2.1577523 -0.91102403 3.3936956 -1.4408985 1.2870958 2.7420456 3.1810133 -0.7765057 0.742316 1.9265087 -0.42830762 -1.0820887 -0.058678195 -3.3013308 -2.474858 -1.2748815 -1.2177655 -1.3705384 1.0695832 2.4230893 -2.2458527 0.8304181 0.54487044 1.6411138 -0.40586782 1.6047155 0.46314847 2.0544047 -2.688331 -1.2573652 -1.4355556 -0.25386444 -2.9955373 3.0777636 4.0670733 5.1744413 0.015695885 -0.67466563 1.2613642 1.4263349 -0.814565 -1.2180856 1.3884878 -0.43762577 4.9781165 -2.2658572 -2.8406456 -1.9627929 0.16448227 0.19794886 0.5767745 3.053556 0.7292476 1.3924401 -1.8274492 1.0904168 -0.66617244 -3.6434062 -2.2827163 -0.7558141 1.1133918 0.03227465 0.41185945 -3.4098704 0.7151313 0.8050945 -1.2182305 -2.183547 -3.9159281 -1.2335793 3.2398248 -1.5852225 2.7682967 1.0836103 0.02161184 2.7531722 1.5167406 0.50409514 -3.214225 -0.6132195 3.049369 -5.5107374 4.149128 2.681339 -0.12238848 1.0888542 4.6616073 0.13736412 -4.250441 1.607012 3.2245958 1.0640783 -0.6626152 0.1128937 3.2104864 2.988913 -1.6631417 -1.277808 -2.6795046 1.493979 6.414933 -6.1565385 -0.8308748 2.937799 -3.6966603 0.75697696 3.1978376 -1.6815864 -7.312098 1.5613906 -1.037537 0.18962836 1.9386616 2.5285866 1.129286 -4.3453684 -1.5159256 -0.6303141 -3.5340214 -2.3888261 3.3225381 -1.9063475 4.5712795 4.396944 -1.2653883 -0.40868807 -0.034730136 0.7811915 3.1781895 -0.7301568 0.33351263 -2.7267187 4.604947 2.4129994 -3.1045525 -2.2611182 3.6388612 0.76130927 -2.3354785 -1.0328448 2.5444493 1.2314752 -3.0490093 2.0608542 -0.09216142 1.9699652 2.6212733 1.0492628 -0.92526674 -2.640093 -2.0262184 -1.9255136 -1.1674256 -0.5957854 0.1726008 -0.6080651 -0.84986234 -3.160203 0.74006784 1.4441674 0.52923656 0.1228382 -0.6302237 -1.9667006 2.86626 1.108538 -1.382056 2.4711971 0.18111551 1.6445763 0.70251954 1.242039 -0.7391921 3.774912 1.2732581 -1.6076221 0.7116061 -3.3365095 -4.3199315 -0.66387546 -6.61422 -0.17611723 2.9943314 -0.8715405 -0.737526 -0.88314676 2.4115808 6.798912 -0.8891498 -2.9906192 -0.64098793 -0.27488637 0.22929692 0.29180053 0.32909277 -0.94756275 0.88457966 -1.777061 0.09269947 -0.80048376 -0.0065498203 -1.5626978 0.934183 0.15000515 -2.0342224 2.169191 -0.55658346 3.3183665 2.9568195 -1.0003407 -1.8296059 -0.04268706 1.360856 -2.8291123 0.55554307 -2.560336 0.028692514 -0.62814 -2.2333987 1.7949843 -1.5287678 0.27900544 -0.3031807 -0.007961422 -0.5796303 1.4902191 0.44621602 -1.1545179 0.5767698 1.6613653 5.4058976 -2.46817 2.6142962 1.9934413 1.2856188 -0.94528085 -3.6790376 -4.294029 -3.4975731 3.9342825 3.2245367 -1.8817687 1.6831584 1.0775366 3.1572168 0.028591484 1.8886578 0.67447674 4.5007052 -4.052567 0.033477727 -4.3246474 -0.836669 1.9000808 -1.0754871 2.3127387	Mexiletine is an aromatic ether which is 2,6-dimethylphenyl ether of 2-aminopropan-1-ol. It has a role as an anti-arrhythmia drug. It is an aromatic ether and a primary amino compound.
55891	5.664278 9.566484 -0.4649555 -7.6233363 -4.504179 -9.491091 -6.78802 4.3991823 -7.047079 5.5260134 8.298805 -9.916044 0.6207924 3.6139545 -1.7006623 -2.056623 6.5051556 1.86865 -9.442979 8.424673 -10.501919 -2.5482209 -7.4132752 -10.61786 -7.6471806 1.7355642 1.3356199 14.929713 -3.8032181 -7.1255293 0.6533246 -1.119956 -1.1647027 8.840727 10.717044 2.7659736 1.6904243 6.5018616 -0.69086003 4.3673005 -9.536355 0.9586129 6.447114 -2.1933243 -9.485505 -1.2469118 6.1857014 -2.5549476 -3.74618 4.7473316 11.961559 0.58387065 1.3469923 2.2306213 2.4179578 0.5355675 2.253486 -1.283566 -6.7720113 -2.7908227 1.7974179 -8.061913 1.5358077 13.970131 -2.7340221 4.408195 0.15802823 2.3057146 5.002374 -1.1498702 -2.8590932 8.915644 -8.969617 1.251424 -1.2968042 -3.806138 -6.7717257 10.818095 4.086981 9.481144 -7.0718703 -4.910548 -0.9352254 9.561279 3.6181026 -8.744084 4.7668424 -0.9569847 17.075907 -6.0714536 0.4226265 -3.314581 -0.7090682 5.1946707 -4.886934 6.4302454 -0.55307895 -3.1011288 -3.9946434 0.2192617 3.7983015 -4.179236 -9.525367 -3.2527523 1.5296301 0.98430365 -5.069483 -6.4280553 -4.7622743 12.218762 -4.2924953 -4.2030277 -4.3744116 1.2248329 7.764595 -6.0211153 2.2435453 4.9729733 6.786064 7.955949 3.2434955 1.94153 -8.819909 -1.280174 7.9347663 -15.456521 14.500091 11.505401 1.4375372 5.8827076 11.391033 0.63528067 -15.704424 10.003907 12.052877 1.6319586 3.912086 1.6064991 12.04203 5.603265 -4.2561264 -0.15124688 0.35402134 6.553822 11.765225 -12.807698 -6.0416584 12.913141 -6.327628 4.870229 4.425798 -1.9229852 -10.40554 0.73463136 -0.8933124 0.5410625 8.290337 7.0925136 10.032232 -7.323991 -11.961142 -1.468319 -11.165241 -7.4785986 -3.1225467 -8.844698 18.954483 8.821822 -8.0197935 -1.1377902 -3.013573 4.069086 6.662848 1.6130745 -0.96736145 -4.8638005 8.292646 8.801676 -11.474982 -6.7607975 7.371871 1.4873928 -8.484916 3.3817542 8.051804 2.091028 -3.3991358 1.8817389 -0.13831504 5.8281507 11.56759 8.517054 5.3002143 -6.89755 -3.6935558 0.5264346 6.0328536 3.0690076 1.8908604 3.2020879 -0.90922785 -3.1220264 4.787956 9.246832 3.5127275 2.2021859 4.6678834 1.3261834 2.8635266 10.69997 1.7670541 -1.3482612 -0.20876685 -0.8686488 5.3575993 3.95425 -6.085609 -3.9876845 3.0646443 0.32249308 3.9556067 -5.2810597 -7.4959154 -1.7504141 -12.111108 -1.6751912 -3.3369942 0.3635725 -6.8938127 4.1480455 0.36102664 4.9607244 -2.1510873 -2.469082 3.41329 4.598637 5.0672417 1.1741682 -2.3828146 -1.9470088 -1.969744 -4.6950464 -4.3983555 0.60529375 -3.255048 -4.3068995 2.2601953 1.3497702 -9.591036 -0.1280916 9.632928 4.8133793 4.214247 0.57323176 -1.7810712 5.14318 6.8360367 -9.3492565 -1.123716 -4.4000993 -4.447176 -1.823756 -5.88393 0.009997636 -2.38192 -2.8356967 -0.1473987 -2.5098615 8.598733 1.7147827 -2.4232922 -1.925239 2.1614685 5.0238028 14.440319 -2.3508978 -3.355227 -5.4572525 -4.1844983 -5.391936 -8.4792595 -6.939458 -6.919099 2.3094652 5.904802 -4.811927 -0.5157561 -4.796056 6.321463 -0.13601518 8.384427 -1.6938715 11.5974245 -5.581405 0.44146842 -13.205718 -0.11551304 -2.1551976 1.8712932 8.84626	Fosinopril is a phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used for the treatment of hypertension and heart failure. A pro-drug, it is hydrolysed in vivo to the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It is a phosphinic ester and a L-proline derivative. It derives from a fosinoprilat. It is a conjugate acid of a fosinopril(1-).
22295806	2.4535017 4.5487213 -2.6709013 -1.1034081 -1.9830139 -6.1338162 -4.9710417 -0.55666125 1.4240887 4.346701 4.872748 -4.5833216 -1.0952029 10.951948 2.9567287 1.7806679 7.886417 -0.57182133 -8.248984 5.6550126 -4.5466323 -6.2798195 -4.572023 -3.2029817 -2.8152895 1.5537748 -0.31430474 10.533187 -0.080497496 -2.502452 0.89320266 -0.096035525 2.152091 4.6646466 5.7445574 -0.13161352 -0.45392683 3.0234623 -3.11566 -1.4274158 -5.363684 2.4455185 7.06861 -2.5145583 0.698248 -3.9584882 4.406908 -2.1634212 -1.7325209 5.3478503 4.5324073 -2.9558065 3.3080807 0.5863886 0.80413294 4.9330826 -2.471759 2.7346518 -2.0010922 0.75569034 1.2022647 -1.8311701 -3.641891 5.053424 -1.5638967 -2.4655447 0.9338001 3.7477832 0.027464986 -1.6993138 -1.5941205 3.347586 -1.4982955 -0.60547876 3.5981514 -5.26538 -4.6574216 9.143089 6.1074443 5.2416973 -0.64440453 -3.4613645 -0.72917473 3.5761552 1.1756313 -4.6386366 2.1158628 -3.7383974 10.026023 -4.811419 2.5713933 -4.1306663 -3.193597 1.2392492 -1.8585526 2.768264 -0.9611493 1.2276781 -5.3102603 -1.8286545 -0.0054596215 -8.029652 -8.023211 -0.6706693 7.909886 2.7829506 -4.743818 -6.4570465 -2.6432934 4.68952 -5.761712 -0.7899004 3.25759 -1.2476363 8.076798 -6.3055544 1.3802116 -0.26985565 3.8819778 6.21674 2.0405512 1.5716357 -4.5936894 -3.2364233 9.192969 -8.778261 7.1806283 4.5243835 -3.6799047 5.7080836 2.716222 1.7578079 -8.757696 1.2072853 9.72948 4.7234387 2.996935 0.9129791 4.600768 7.5616236 -4.8811812 -0.49344903 0.35441726 4.2042 3.3484356 -3.0051117 -4.831065 2.9032912 -4.925519 1.6638012 1.7803574 -2.2605324 -8.270684 1.5350859 0.84038067 -0.44120875 6.338395 0.8557532 3.122668 -5.8109655 -5.22006 0.75565493 -5.6528215 -2.55557 -4.211449 -2.6144805 9.022292 2.3875198 -3.8394876 -3.6543124 -1.1059985 1.9806012 3.4474216 -0.27363104 -0.9123157 -2.5610657 0.68005973 4.880177 -3.1084864 4.429412 1.4080312 2.693416 -7.9319615 -1.0515844 4.2715597 -1.6361753 -2.6196995 -0.019426264 0.15487282 1.8879185 6.165611 2.1512341 3.5853052 -2.7397609 -1.7782699 1.8607674 5.6221576 -0.6600361 0.4743138 1.3868725 4.1385193 -4.2097807 4.449606 4.528461 4.0993595 3.7164536 1.089612 -1.3586568 2.1692007 4.043109 0.3259719 2.3890195 -1.8027279 -2.7094817 3.3138502 3.095247 -0.14722168 -2.1809232 -1.6600784 -0.86023515 4.116159 -7.3738456 -4.1496944 0.09139782 -2.118736 -5.649035 0.7283717 -1.1146194 0.6059308 -0.5758197 2.0958755 2.645231 4.75492 -0.7567224 -1.5651171 2.5449479 1.2967265 1.604154 -0.8157849 -4.7702093 -3.476354 -4.5441775 -4.950298 2.2468448 -2.908772 -1.999591 2.2067647 3.0027695 -1.4576521 -2.778095 2.3513548 4.137618 -0.9614768 1.8059945 -1.5600188 3.4150288 4.824118 -4.688068 0.3818766 -0.7690893 -4.5827327 -0.55917764 -4.711336 1.7454096 -8.17314 -4.121873 0.47098988 -1.0002091 3.4974952 1.6576049 0.47535706 -1.7277987 -2.2094998 8.558131 8.024927 -2.6448443 0.56938684 0.47833863 -1.8771319 -4.482771 -8.754468 -6.976623 -1.9892054 3.1198792 2.2110806 -7.163685 -4.5781054 -1.3752294 8.494608 2.839083 -0.1260996 -1.887171 10.345355 0.048532344 -0.7990731 -7.6588335 3.02145 -3.6633444 1.7511059 5.109439	15alpha-hydroxyestrone is a 17-oxo steroid that is estrone substituted by an alpha-hydroxy group at position 15. It has a role as a human xenobiotic metabolite and a fungal xenobiotic metabolite. It is a 15alpha-hydroxy steroid, a 17-oxo steroid, a 3-hydroxy steroid and a member of phenols. It derives from an estrone. It derives from a hydride of an estrane.
2733487	-1.0622569 11.283714 -0.82777333 -14.015511 -5.5392947 -20.466581 -2.696535 6.593822 -8.902035 3.4595506 6.3217034 -21.271988 0.38151738 -0.0111453235 -3.6496205 -5.471332 -1.3154409 -0.7411009 -22.611965 9.171894 -15.195516 -13.732712 -0.54247916 -17.81107 -8.887958 3.5161293 5.4788218 16.765295 -8.123015 -13.41543 1.3076358 -11.024861 -6.3577876 12.987646 12.216605 10.91343 -6.1484156 14.978439 -4.205279 14.822713 -7.312052 -3.7090583 -4.819854 -5.7180624 -19.508453 -1.3476732 -2.1949675 6.6971865 -2.6588044 17.18579 13.291819 7.343098 4.110001 8.257134 8.723497 -3.1510658 7.3234334 3.2842786 -1.5861757 -8.657898 -1.700671 -19.772228 11.37251 20.464073 -4.198573 5.9115977 11.8275585 3.030475 4.808837 -0.19702685 2.7967288 10.63041 -14.24913 5.049077 -7.348426 -1.4970052 -8.8273945 8.899941 4.038884 12.373108 -15.602525 -3.5326848 -2.2070048 12.104986 9.236369 -12.597542 3.444174 7.8494954 21.136978 -2.5439026 -1.1023277 0.7011094 1.4004045 4.803655 -0.46105134 9.313497 0.21152699 -0.5676759 -4.275715 3.1202443 9.707097 2.5397243 -10.331424 -11.533014 -7.3618937 -1.6633921 -9.877464 5.3682175 -3.9446442 11.067556 -7.865241 -6.9631824 -16.370367 0.6785685 1.6487863 -1.7242115 -0.4404829 12.471531 7.5959644 12.387381 9.261744 5.1356893 -11.420045 -1.9721001 2.3572247 -14.902133 19.319637 23.553658 -6.8152323 1.7997516 19.858112 -1.5091496 -13.768379 9.990681 13.049136 -5.880649 -4.5960093 3.550355 28.534061 -2.8987217 -11.134713 -3.0154395 -4.5941844 10.152127 20.082645 -26.201971 -3.1158776 10.250586 -7.710334 2.9576285 0.4112246 -3.254817 -20.40302 8.435266 1.7945714 2.5895686 14.997742 15.493867 18.762316 -3.4807143 -17.973753 3.7319949 -4.0701 -15.374632 2.9722688 -6.7285256 22.003704 9.807957 -7.7098966 6.212684 -0.5131553 17.85232 3.592523 4.2207766 -6.581937 -2.548524 25.405617 16.725206 -19.164532 -26.40634 7.020809 -4.2363143 -14.056713 6.054804 13.314798 7.367589 -9.457052 5.275082 13.464938 15.51188 11.814733 21.599552 1.7782451 -7.1878595 -0.33300152 0.55443454 9.237367 8.12436 4.4453807 -1.8573376 -10.073316 1.1430527 6.2101517 9.512999 3.6688666 -7.2410417 4.8688207 0.24092078 9.680678 6.58969 3.9240196 -2.4408352 1.8154103 -4.630916 0.6726175 2.3300831 -11.695652 -3.9097135 15.241765 -4.3604794 -5.178551 9.389213 -8.202889 11.332445 -28.432274 3.3791823 -10.279303 11.012756 -12.052481 13.391073 6.5726275 8.376548 -9.575113 -9.536528 11.335008 -0.16819644 15.268705 -1.0552534 -12.136469 -4.6256247 -2.0231237 3.492332 4.4875164 -5.399825 11.099182 -2.4359264 -5.6226277 -5.5410466 -11.65593 2.7450902 13.881303 5.415963 -4.357438 6.829155 -3.3754783 -3.4533758 12.611717 -6.9537444 -2.3628962 3.2717438 4.2178316 -12.289276 2.0429392 -4.664865 6.6637 6.5947676 6.8288736 -2.8981035 11.849273 -8.97583 -1.9323202 -5.262065 -0.58677834 5.67715 15.05 9.147788 -4.935085 -7.057745 2.4069965 -6.531851 -13.725519 3.1972566 0.61659074 4.249191 15.512591 2.176787 -0.091380976 -1.409001 8.971322 -0.4303047 17.146156 -0.7872539 14.011163 -15.232746 -3.953012 -22.146378 0.4731768 -0.3893278 8.894487 9.764042	Fumonisin B1 is a diester that results from the condensation of the 1-carboxy groups of two molecules of propane-1,2,3-tricarboxylic acid with hydroxy groups at positions 14 and 15 of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. It has a role as a metabolite and a carcinogenic agent. It is a fumonisin, a primary amino compound, a diester and a triol. It derives from a (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. It is a conjugate acid of a fumonisin B1(3-).
188337	-2.3229175 3.983079 -1.5450847 -0.07782708 3.1505494 -2.8960323 -1.6131761 4.782548 0.21400686 0.039913654 1.006014 -3.8417606 1.4469806 3.6284246 -0.54684657 -0.8290309 0.52595764 2.2903252 -8.660472 2.432841 -4.2271943 -4.00268 -2.4246552 -5.826203 -1.0396346 1.595728 0.5674715 4.0747056 -2.351999 -3.0640674 -0.2836433 -2.7591622 2.8369977 3.6133537 2.883005 4.185856 -0.7320142 4.484219 -2.0168302 2.1421947 0.63970745 -2.76227 -1.1468594 -2.1718006 -4.82973 -0.7774077 1.2534328 2.1404498 0.029384673 2.8772495 2.4023569 0.6460124 2.2981803 3.172005 0.05932514 -5.0613194 2.1986804 -3.2227998 -2.2473931 -2.402461 -2.9456747 1.002831 3.354738 1.7492421 -0.8408233 0.7362051 -0.43449467 3.2150702 -0.6623834 0.6048486 0.44814554 1.7446454 -2.5160842 -0.13534077 -1.1081908 -0.453051 -2.2237012 2.9055479 3.9052992 4.9125905 -2.2346396 -2.811123 0.73530936 3.8625908 -1.1621526 -0.30543867 2.8235602 1.3785549 5.230108 -3.1046164 -1.7123767 2.1815035 0.5224782 1.2157444 -1.7806885 0.7555301 -0.21063894 -1.037533 -1.3591793 2.2944312 -0.9201971 1.2699656 -4.921897 -1.2282392 2.5520096 -1.0506095 3.5515358 -0.937577 0.61178845 4.006305 -2.6966765 -2.919475 -3.2699294 -1.4046215 3.9624772 -2.6450055 2.985104 0.039837107 1.187295 6.1250596 3.5718446 0.29772055 -6.8411994 -1.1539589 2.7665882 -4.6673007 5.4888783 2.5442922 1.5726179 5.9878445 7.622967 -2.3177638 -4.268985 3.543172 7.0553923 -0.36215112 1.4795327 -1.0071397 6.7855487 6.8320913 -1.1691089 -1.9065838 0.94176304 5.7439547 6.3133664 -3.9676428 -2.5997424 5.969625 -7.0607 0.8703398 4.26711 2.0334702 -8.164043 0.39273822 -2.6842558 -0.50468004 8.050932 1.390329 3.7100885 -4.5020967 -2.8632336 0.9071314 -6.359346 -4.1686373 5.246715 -4.5519924 4.7710924 3.4760482 -2.050727 -0.5413374 -1.2686446 0.3443259 2.978491 -3.5692072 1.8525653 -2.2263386 4.8178816 2.5051162 -3.8327644 -3.079481 3.667894 -1.6677125 -1.2791992 -0.89199126 6.093357 -0.84287655 -0.89145887 1.4184943 1.6074408 0.057569332 6.218915 4.336706 -1.1278304 -1.1072643 -4.26377 2.2185435 0.6631205 0.7464485 -0.55079585 -1.8685062 -1.3646531 -6.9295616 3.7993488 2.4795377 0.30352318 0.86291814 0.7760071 -1.0292383 2.3427553 1.9068265 -0.032622337 4.187263 2.6538954 -1.1130506 3.694217 0.5905133 -2.6941836 0.79866016 -0.9246805 -1.7594241 -0.10734125 -2.209982 -3.056648 0.89598846 -7.478548 -1.9089806 -0.19649036 -3.1150815 0.06635637 -1.8455148 -2.965655 2.208113 -1.9322947 -0.9628779 -0.8353349 0.24693102 3.5068798 0.50210726 2.422892 0.9419633 1.6900702 -3.8580527 -1.9153475 -0.8631574 2.8552897 -1.2926848 3.2936485 -0.27732918 -0.22774751 3.6973283 5.085209 1.4830223 0.23072076 2.0264761 -3.806751 -1.0999416 3.605027 -7.649187 -0.204821 -2.5056982 0.8786517 -4.442308 -3.503543 0.58659863 -1.0131878 -0.26279986 2.7966056 0.26339442 2.6026454 -0.8339452 0.08029291 1.3769255 0.8059058 3.0382688 4.244456 1.1321224 1.6327624 -1.0342355 1.1108954 -1.9293916 -2.560671 -4.4596915 -3.5756845 0.981672 5.6218867 -2.9410381 0.2314884 1.7768229 4.0188804 -1.100024 2.977832 -0.5074594 4.9632964 -1.4797443 1.2659012 -3.1880312 1.318977 0.11959832 1.3145121 2.805705	Alpha-putrescinylthymine is an N-substituted putrescine that is thymine in which a hydrogen of the methyl group has been replaced by one of the amino groups of putrescine. It replaces about half of the thymine residues in the DNA of bacetriophage phiW-14. It is a pyrimidone, a N-substituted putrescine, a secondary amino compound, a tertiary amino compound and a pyrimidine nucleobase. It derives from a thymine.
135563678	0.8270931 3.4853446 0.9774312 -5.667943 0.62474155 -4.5521355 -1.2826319 4.5862293 -4.034074 1.6983376 3.9044406 -5.975099 0.8988314 -3.2960474 -1.4346373 -3.2391653 -0.8637612 2.486807 -7.306826 0.9869348 -4.859767 -4.817553 -0.08513041 -8.921817 -1.535284 4.7519526 1.8270867 4.2003555 -4.2884617 -5.2567058 0.48557132 -4.245633 0.20941211 5.6443357 3.610764 5.044374 -3.2074075 9.0648985 -0.7077305 6.7850885 -2.6313472 -4.5523477 -0.5748711 -1.2913171 -7.5769796 0.30350924 -1.5206281 2.7176006 -1.4624691 5.531352 5.0161476 3.1903608 3.4221282 4.578303 4.127106 -3.2394202 2.0398662 0.10878512 0.7678032 -2.449668 -0.53177464 -7.1141667 2.703535 7.8555555 1.712593 1.5886083 1.2731428 -0.2987929 1.777777 -0.30581847 0.4580655 0.36797002 -4.352591 2.8954973 -2.4464936 -0.69849586 -1.5966856 2.4612503 0.56836814 2.2221646 -5.7660484 -3.1281302 -0.46458328 5.3429084 2.6799283 -1.8133012 0.77621555 3.0585346 7.5931287 -2.6314785 1.4376189 3.78541 2.2818048 1.7897941 0.720474 0.39751625 1.4907945 -0.5593796 1.2744808 4.0147963 3.5208418 2.7950852 -4.048584 -1.8567587 -4.3458443 1.8965952 -0.7717761 1.2729262 1.1782358 5.9768066 -3.847526 1.7478788 -5.6018724 -0.54771346 0.610523 -0.98173606 -0.6714475 3.7933586 3.5241077 6.329623 6.261706 1.959141 -5.021086 -1.3986969 2.8814995 -8.053397 6.228078 8.03101 0.33003536 4.067007 7.9354258 -2.6879203 -4.063392 4.307583 5.534403 -1.8230376 1.6786574 1.1937822 11.198441 -0.2943841 -3.7263541 0.4744882 0.38186866 4.545332 8.697718 -10.930056 -3.745671 6.878667 -5.065269 1.4627006 2.1009502 -0.70286006 -5.2637277 2.3812227 -3.0063279 1.979976 5.930143 6.2332487 9.862718 -1.5339344 -8.272346 1.202321 -3.9507418 -5.341341 4.5474253 -1.3695768 6.617521 6.0385513 -4.30241 3.7793517 1.7868971 6.388668 0.21999256 0.90915865 -1.8738596 -0.7884966 10.716282 5.6992745 -8.972762 -9.9194565 2.0346506 -0.33164784 -4.992045 2.8424144 5.5513635 3.6280868 -2.2621415 0.5470754 3.5818455 6.052026 3.519217 8.526864 -0.4512492 -1.5752313 -1.0301827 0.9035511 1.7875434 4.9189672 3.1479187 -0.1724728 -5.4244757 -1.0117282 2.4423554 3.666304 -0.4441979 -4.8752027 1.7985243 1.3765359 1.1750152 1.8242277 -1.283526 -0.56300986 3.345535 -5.012553 2.139245 0.4121771 -6.9058986 -2.189521 5.963198 -1.7547294 -1.9578658 4.7342963 -4.374507 4.009015 -11.997221 1.4818964 -3.524787 2.065492 -5.5201683 4.8268504 0.027653787 1.524711 -5.5486393 -3.180332 0.9264478 0.87467587 6.774482 0.32885754 -3.3012404 0.578835 0.12199882 -1.2948931 1.7547033 -1.2152362 2.9293828 0.20042595 1.3752372 -1.9924597 -3.7086246 4.3907475 5.9466543 0.37698907 -1.5398694 2.369967 -0.23886988 -2.1124496 5.6129756 -4.217788 -3.3852432 -2.877461 1.4592495 -5.0973854 -1.0707313 -2.381886 2.9847012 0.026145592 1.6045501 -3.4730704 6.3238897 -3.2679582 -2.7374396 -1.9371318 1.7890152 3.0950582 2.0427241 5.7361827 -3.4219115 -2.63112 3.0134768 -2.442158 -4.399083 0.002046287 -0.2859993 -0.7139344 6.8879085 1.8200682 1.4028014 -0.042926654 4.7339263 2.825767 8.164712 -0.42902303 5.1659493 -1.6624426 0.94204503 -6.477272 3.0700665 -0.550782 4.479246 3.7442718	N-dodecanoyl-(2S)-hydroxyglycine is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of dodecanoic acid (lauric acid) with the amino group of (2S)-hydroxyglycine. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoyl-(2S)-hydroxyglycinate.
46931120	0.94367397 3.609094 1.8149915 -5.799226 -4.31752 -6.1468124 -1.6401823 7.3518205 -0.5830959 1.4055011 1.6643848 -6.423453 4.363031 7.6109605 -0.7857336 -7.792674 4.1661153 1.8578203 -8.969931 3.159067 -9.144366 -8.018186 -5.2184753 -13.157968 -1.3564365 3.946721 4.6869597 9.584213 -5.152871 -7.0318384 -7.3543696 -6.910504 5.4639516 6.122176 3.6855538 5.904125 1.8297001 8.600794 -1.7995553 9.499927 -2.9246945 -5.7886906 2.2377088 -5.372265 -6.8007793 2.5535412 3.208103 -0.99212503 -1.5068083 2.8891869 6.9590826 -0.445336 7.200252 10.75257 3.349731 -1.8106444 1.6097374 -8.983066 -4.93598 0.26323834 -1.5805769 -3.0727012 -1.2545309 4.887453 -0.9512254 1.8396837 -0.12997133 1.8996218 4.9595304 -1.6185772 4.805459 4.2166696 -8.210998 -5.8438444 -6.224743 -2.6363916 -5.9040484 2.9112592 5.0381775 8.299516 0.25016114 -9.35301 0.7929689 1.8422334 -0.14413536 0.8420813 0.7895403 6.896004 0.9811504 -1.5518061 -4.295806 6.540846 1.5067418 -0.052727807 -3.7234738 4.2993035 1.6415919 -0.14873603 -3.9428875 -1.1297288 3.0535755 -5.564369 -10.078987 -6.983188 -3.104683 -0.04028558 4.7456803 -5.769069 2.0164225 3.160134 -1.5911855 -2.0568697 -10.492377 -2.980819 3.838995 -4.4547524 8.891395 -2.764437 3.3688765 10.074098 10.092529 -2.995409 -8.271966 -4.0090756 3.4248934 -9.753881 8.585871 4.4608054 2.6672773 5.5228324 12.108645 -4.471566 -9.739491 3.3763208 11.797276 2.5750985 1.7284732 -2.7744498 16.953934 8.070972 -5.298581 -0.99428403 -0.8310218 9.744508 10.34239 -11.238958 -0.23787816 4.505267 -6.858816 4.6482177 3.7434077 1.3406221 -19.118301 -3.6837573 -2.6070545 -2.0464725 11.76886 5.0428534 7.365273 -6.1302423 -11.541471 6.759997 -3.370651 -10.367182 5.4327645 -10.4206505 6.3681026 5.9754896 -3.2560759 4.5768156 -1.9597015 2.7573059 5.696808 -0.40301183 1.3554187 -2.943575 7.10718 4.6742544 0.26460806 -5.360702 12.4399395 -2.5447345 -4.7904654 -1.3718064 7.667181 -5.0766444 -7.5271597 6.970266 2.035191 4.2396812 12.721983 10.846312 -1.3429661 -1.0251743 -9.288233 2.5425367 1.8137629 0.90308785 -0.67962587 -5.280601 -7.4808846 -7.5821657 5.4087186 6.229876 -4.4790444 -0.28366223 3.4001238 0.16472305 6.441336 5.06453 -2.561878 6.2439737 4.156451 -2.8348622 8.549943 -3.9068704 -6.0333905 -2.4039211 2.928009 0.41295215 0.26395836 -2.328973 -8.472177 5.617825 -15.004334 -2.1090004 6.2921042 -4.0623097 -2.44613 -6.115771 -0.54272026 4.0676956 -2.8148568 -5.9194584 2.8984885 -0.7705371 8.818333 -3.4602702 2.6129527 3.4401913 7.4637575 -4.504038 -6.100027 -3.6531332 4.348685 -4.9786367 3.9656782 5.1877546 -1.6406972 2.1588683 9.179991 4.239073 -2.3109262 2.283676 -5.0317693 -0.50345004 9.88809 -9.646644 0.22527233 -9.420451 4.3742013 -9.375311 -1.9380355 2.2143312 -6.5080686 5.6266904 0.7059247 -0.80087733 4.5259542 -0.8298449 -2.3933313 2.9990306 10.941887 13.2805605 6.949937 -2.0084066 4.7055078 2.8496704 -5.0434637 -4.316938 -8.22553 -4.049239 -7.9779844 -2.1266925 7.803866 -4.6017165 4.5312276 -0.39145324 8.251757 -4.279929 12.227972 3.8403096 7.5968857 -4.2381105 0.0015452802 -4.3733845 1.0309777 1.3205718 7.666046 4.713604	Dipyrromethane cofactor(4-) is tetracarboxylate anion of dipyrromethane cofactor; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a dipyrromethane cofactor.
20849161	1.9821922 3.1616368 -0.66290843 -1.0968156 -1.8330845 -2.9203587 -1.879081 0.2897239 0.44912684 1.7905384 1.2843955 -0.534373 -0.85924774 1.622905 0.19067112 -0.31804216 2.0329235 -0.17152604 -2.1310906 2.3521986 -2.257213 -2.6085281 -2.427321 -2.3026114 -1.7670635 0.55381733 0.63944995 2.010148 -0.15748212 -1.7524265 -0.28567088 -0.7308692 1.1778321 2.9525518 3.175933 0.81220454 -0.09905395 0.9152449 0.13514096 1.1256174 -2.268434 0.6998352 1.7124326 0.5158919 0.12842797 0.47872818 1.3919609 -0.8691605 -1.7941015 0.84057283 2.969388 -0.9322805 2.0847032 1.6320244 1.5665607 1.5237334 0.54847974 0.547891 -1.4887632 0.0783671 1.5952593 -1.3438854 -1.4906642 1.3436326 -1.5230154 -0.3983968 0.3041069 1.7698407 -1.1357412 -0.2990441 0.5423738 1.917475 -2.2962115 -2.1582668 -0.46835417 -1.3048612 -2.4777348 1.4621291 2.1905544 1.0381494 -0.91034216 -2.608714 -0.2889086 1.9411615 0.9814937 -1.4411294 -0.1283296 0.07113783 2.0963664 -1.4643235 -0.35933366 -0.7228534 -1.5111792 0.96513104 -1.6812788 1.3168625 0.31688285 -0.7769948 -1.5451908 -0.95802975 1.6908396 -3.4809287 -3.1014032 -1.323564 2.6010692 -0.29804355 -1.7338041 -0.51527613 -1.2486697 1.6318932 -0.93899435 -0.10139261 0.40146765 -0.8709987 3.4638696 -2.4363556 0.4753945 0.20355721 2.5197618 2.1722891 1.7330345 -1.0516224 -1.9228792 -1.0439605 2.519076 -1.7930595 4.1540546 1.7310865 -1.2872018 1.4115689 0.71865547 1.6218532 -4.1707964 1.9593663 4.6634917 1.2203581 1.9134979 -0.35426238 3.2492476 3.123874 -0.542243 -1.045158 -0.41528493 2.1008623 1.3990736 -0.74348706 -1.9234676 2.5926318 -0.9620801 0.89243054 0.3235347 0.2969379 -2.8180933 -0.6251867 0.5461757 -1.6354839 3.476232 0.25172645 1.1180681 -1.9401554 -3.0100985 0.3775829 -2.2254262 -0.25440657 -0.98869133 -3.1578732 4.11925 0.91780853 -1.8199179 -0.08088565 -0.7228457 -0.13623014 1.9833817 -0.03426765 0.30851313 -0.010101348 0.2630362 3.1812472 1.1918876 1.3365604 0.671718 -0.2951244 -2.4627838 0.18549226 0.67031646 -1.7681737 -1.2313173 0.5507831 0.24112016 0.8158677 3.3922315 1.7501589 1.1797137 -0.44629464 -1.8060371 0.9617813 2.0226228 -0.3454384 0.32307822 -0.2167311 0.7792635 -1.2031713 1.1858138 2.7508457 0.17111523 1.456303 1.250685 -0.4395314 1.2803081 2.3139796 0.38965666 1.2315216 0.64361167 0.82898414 2.7632701 1.2075671 -0.7760241 -1.7092252 -0.43130887 0.04022053 1.787573 -2.602683 -1.2383474 0.807896 -1.9654078 -2.0465868 0.8825277 -0.94476956 -0.42946118 -0.71438324 -0.4859166 0.8781588 0.8945779 0.0043825656 0.73146206 0.84475195 1.017118 -0.0022690296 0.1392195 -0.9498054 0.38712898 -2.2353008 -2.6384885 0.18885806 -0.19208986 -1.1646771 1.7100483 1.9674096 -0.18582848 -1.2539598 2.3616624 1.1048833 -0.032395273 1.0612702 -0.20777398 1.2724948 2.4852724 -2.6318982 0.54071224 -1.3440914 -1.2613332 -0.7324734 -1.2269878 0.46302885 -3.1314511 -0.7885637 0.021026805 0.4867081 2.1708417 0.6191825 0.1148958 1.2772051 1.438593 3.7983499 2.477917 -0.9702255 1.0554521 -1.130406 -1.9017022 -0.94155645 -1.9771696 -1.005073 0.10172993 0.25175682 1.253691 -2.8725505 -1.068335 -0.77564055 1.8569903 -0.047406986 2.4007988 -1.0018156 3.155195 -0.58336693 -0.5148644 -3.4175494 0.68989086 -0.85492414 1.4995457 1.3345821	4-hydroxy-1-pyrroline-2-carboxylate is the conjugate base of 4-hydroxy-1-pyrroline-2-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-1-pyrroline-2-carboxylic acid.
50986248	-1.4032624 4.0043864 -5.477582 -20.614237 -9.442144 -7.385958 -10.531802 8.992453 -10.005849 17.115036 17.35092 -14.941085 16.137297 12.376509 12.331724 -15.252132 12.157116 2.1495147 -30.83305 -12.616057 1.8686324 -13.043734 -6.3344154 -23.48652 -6.733675 -2.5690267 6.5187817 39.092304 -12.149135 -13.927996 -2.8900194 -2.094905 7.8831596 5.9136014 19.210274 11.721 -1.4196192 11.211427 1.5701822 -0.6038116 13.020557 -8.587898 -0.33521828 -19.118109 -15.799132 5.345253 2.7222774 1.9651082 -1.1984593 14.499054 16.911045 -8.226045 19.992123 20.997116 10.3125925 -4.9134555 -10.356089 -8.108272 -3.363202 -15.41438 8.417908 -15.455978 0.1341342 24.238174 -8.503859 6.072129 6.5903645 -7.6955137 16.645378 2.335931 12.885543 7.908563 -23.214973 5.3194804 -8.759353 0.12015949 -16.094261 10.024124 13.3782425 -7.6161513 -13.337299 -0.8383919 -7.157678 9.570148 5.324732 -0.082673 0.9825196 -7.819593 19.348263 -6.1255083 -3.3256223 6.1297956 21.2436 2.3071134 2.2299178 -0.28427574 12.066563 1.8716203 5.3380685 -3.5381997 6.3119416 -5.897103 -19.45436 -10.885131 -8.41826 12.163997 -1.9621171 -6.4993215 14.034379 8.030845 -8.741447 5.2821097 -25.961517 -3.949999 -5.4078693 -10.666203 -8.775166 7.225332 12.798461 29.367294 21.451632 3.4337995 19.982958 8.494179 6.9829082 -35.94464 19.614002 21.297688 -6.1217537 19.19613 14.5540285 -5.353837 -23.08812 11.636605 23.19789 -2.7167466 -4.3347497 6.406078 41.21218 22.517044 -18.794832 -0.06479782 -4.1765804 16.8827 15.526814 -54.04944 -7.0111103 4.6611867 -33.063087 5.348552 -9.874197 -2.8542516 -39.290386 16.727438 7.371875 -2.5260656 15.27617 25.538656 34.770275 -17.080791 -34.08499 8.730778 -4.4612694 -21.93743 11.271477 -3.3140836 5.86119 25.44473 -15.312492 3.862144 8.4650135 22.54886 -0.7971541 8.454578 -11.434594 -7.666986 26.26634 20.373356 -16.334175 -12.989267 3.5881445 0.18450868 -19.865396 -3.8456767 22.092537 5.271883 -14.500094 3.419238 0.88486826 8.136667 1.8191724 27.077208 9.726992 -8.307633 0.22290948 3.5108492 16.618923 0.28126866 5.986224 9.656362 0.32070458 -1.5181025 12.262381 11.401644 -4.3153954 -7.792508 5.414077 -9.589052 8.275048 1.4106054 -15.874903 11.734254 1.6798947 -22.386124 12.233747 -6.338906 5.9237866 -1.0263107 17.661526 -6.6412716 1.6076567 18.783318 -18.45336 10.120422 -31.507261 14.156169 -5.1595654 4.8293347 -1.2518295 4.3352256 4.968005 8.159164 -9.848007 -15.0682535 6.905725 4.621649 6.6864257 -11.870025 -9.083735 -19.005173 -3.9191346 6.9439945 -0.79104483 -8.514232 -5.0422587 8.434127 1.1935191 -0.6587645 -9.147945 21.462955 6.622685 0.34965461 2.8512604 3.5809531 2.3671799 -9.077005 13.243593 -15.537252 -6.8918977 -9.20546 -4.323257 -27.099129 -13.092534 3.1407163 -2.3897862 16.418947 8.567783 8.856451 10.254081 -3.3738682 -10.110265 -8.302746 9.392131 14.099561 3.140151 14.498981 0.9377672 6.641107 11.545548 -1.7626389 -28.851469 20.343035 -17.361673 -1.9507523 18.074625 -4.634859 -0.71904063 -4.0152926 26.868832 18.319414 19.310822 10.15842 14.852065 5.630617 -0.31636378 -14.708871 7.2561054 8.565044 7.1727314 6.0879946	2-decaprenyl-6-methoxyhydroquinone is a polyprenylhydroquinone in which the polyprenyl substituent is decaprenyl at C-2; a methoxy group is also present at C-6. It is a polyprenylhydroquinone and a member of hydroquinones.
9546744	6.655556 13.484024 4.42176 -12.375818 4.1454377 -11.591715 -6.9962997 11.613602 -8.724455 8.995326 13.446956 -13.377394 4.27067 -4.222134 -2.7718825 -7.591685 2.1660762 12.680758 -21.188591 0.98273313 -9.019262 -6.18511 -0.9107086 -23.182772 -7.7577133 12.527459 0.09136732 19.792915 -12.210528 -12.061997 1.5097657 -8.842128 -3.2631676 11.594613 18.033758 10.875391 -7.632457 26.109802 -3.6256735 10.962854 -3.7037842 -15.0705595 -3.5302687 -7.7605014 -21.257454 1.3666782 -3.106476 6.9503202 -2.4089043 11.162641 15.48717 6.9396157 12.324607 10.934507 9.648723 -15.172695 1.8501474 -2.932877 -1.5212262 -9.277506 -3.2035413 -19.514923 3.6974757 25.691431 9.111936 2.2813404 1.0726622 -3.5924537 11.012664 -4.073389 1.4210263 -0.47634563 -12.729528 11.422831 -4.558604 3.0789344 -6.619789 14.684459 5.293142 5.185878 -12.890899 -2.5373602 0.7227984 14.101134 2.925434 -0.49705446 7.3551297 7.387576 25.620619 -14.259508 3.8367443 10.760357 13.108589 -2.7895591 -2.546469 -2.6802151 6.3803043 -2.4909441 12.782438 12.971464 11.884913 9.765545 -10.64987 -2.2232213 -17.762083 8.236086 4.5552053 -0.75064445 8.060541 19.560253 -10.381965 7.3552403 -18.90084 -3.3338099 3.1190534 0.7930657 -6.8141947 7.1556654 12.67541 17.428581 24.17584 5.7422113 -12.050986 -0.4025422 10.25956 -32.99077 18.412739 24.045923 0.5853534 17.670126 23.122698 -13.3523655 -9.250239 11.075173 17.739792 -5.40688 8.606626 6.3032117 27.689901 4.6418786 -11.745176 1.4469057 0.06603519 9.722684 22.625193 -31.42998 -9.162405 24.920141 -20.349915 2.7988558 6.7243943 1.1160995 -16.221235 4.8099885 -9.899582 8.793182 13.007681 22.860626 31.42576 -4.618353 -22.897974 5.08397 -13.488786 -13.835175 15.85603 -0.24305362 14.107138 18.84322 -12.01092 14.030102 10.477402 17.628195 -1.2040999 1.9537852 -5.02076 -2.4594636 29.09912 9.877641 -20.952673 -22.295729 2.01023 3.0626864 -9.354605 1.2854638 15.399706 9.671912 -2.6835852 0.28174892 10.044765 14.990036 5.230416 27.16142 -2.6141264 -2.8514082 -0.63371587 4.4350824 5.342439 12.422692 7.9838986 3.7601638 -14.7985 -2.1044683 8.665198 7.8487153 5.604742 -11.634103 1.058182 -0.31941795 1.6658692 3.551026 -9.371221 -0.8206296 9.457877 -18.323902 0.59263426 -1.669294 -10.303049 -4.303816 20.072018 -5.82452 -7.7760887 12.586514 -11.488839 10.9279375 -35.967625 3.5246935 -12.495124 0.6381432 -11.152541 12.081625 3.697823 6.335488 -10.226954 -10.4343815 2.4159238 2.4289312 25.382198 -1.9625598 -10.554405 -1.9966562 -1.7170353 -3.416252 6.632679 -5.627988 7.055128 5.558604 2.7565176 -4.1844807 -6.256597 17.291271 13.161802 -1.798657 -1.4304428 2.1802027 4.4677477 -5.428015 12.95949 -17.705791 -12.63117 -7.8364973 5.1284127 -11.574494 -2.1326556 -9.220521 14.108984 -1.0038886 3.4627068 -10.162916 14.526806 -7.7849402 -10.432635 -4.9585576 4.9531193 1.5931169 4.6191983 25.826757 -7.7642593 -11.635654 13.884505 -6.79025 -8.161619 -1.6740247 -8.580149 -4.567114 17.615978 7.1324124 4.5554676 -6.625945 12.864889 10.110861 15.909098 3.1846108 12.707412 -2.5232594 9.808673 -12.268284 7.6890497 1.3299718 6.3521514 10.815825	1,2-di-[(9E)-octadecenoyl]-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both acyl substituents are specified as (9E)-octadecenoyl. It has a role as a mouse metabolite.
979	-0.9271304 2.752244 -0.54288876 -2.0739567 0.12007286 -5.534876 -1.7428252 2.611108 -3.0216875 2.0881872 1.8569354 -4.163805 1.6637285 1.7855197 1.6242865 -1.4742242 1.5014932 0.8113364 -4.930361 2.2293038 -2.7270648 -3.708441 -0.19582511 -5.818589 0.87648416 0.28225833 0.88218474 3.9198308 -2.289208 -3.0565877 -1.8945373 -1.8272175 2.0708127 2.0304399 -0.4512353 3.356993 0.8579501 2.184029 0.53459793 3.428068 -2.5263524 1.6066124 1.999791 -1.8553888 -2.6329002 -0.550403 3.3043096 -0.75817245 -1.6305597 2.7628248 4.0973063 1.5249269 1.4625522 2.6715422 0.047608092 0.5312075 -1.710536 -2.892737 -0.83746153 0.03697699 -1.173209 -1.6336555 -0.38786858 0.85113287 -2.2100415 1.5802181 0.3628256 0.03981912 -0.27719447 2.128264 1.6962842 2.4080336 -1.6462622 0.8408634 -1.2717661 -2.3732796 -3.2199035 1.8877875 2.5142205 3.3217676 0.033582732 -3.6432364 0.15125704 0.33794537 0.8570775 -1.6804533 0.065672174 0.3879793 2.690762 -1.0698935 -0.14474398 -2.3730364 0.10716881 1.8853998 0.06562874 0.4460092 0.9729741 -1.2400705 -4.885636 -1.1146498 0.23652309 -2.2362008 -4.2061973 -2.870079 1.8543054 -0.09830357 -1.2317553 -1.9335579 0.98888326 1.5674937 -1.248391 -2.2982965 -3.4803905 -1.1866348 2.9010966 -1.9362602 3.8423097 1.3003229 0.7007426 3.3204477 0.18055354 -0.30264097 -3.136124 -1.6906888 2.910377 -2.9407177 2.8504221 5.0080523 -0.09727113 0.9310932 3.3652475 1.0831748 -4.642285 1.0857439 3.8752747 1.8920786 -1.1827959 -1.6379426 4.5502725 1.6271285 -1.0539429 0.018910524 -0.8313576 3.42705 6.6152062 -5.557516 -1.1330135 1.3207368 -2.7957368 1.8707508 4.3175282 -2.7189724 -6.077277 0.34001395 -0.85974705 1.2743728 4.4253764 1.0925758 1.925163 -3.2839384 -3.4856513 0.23615111 -0.9433177 -2.5712602 2.4052215 -2.7134655 7.529518 2.5268471 -2.4955661 -1.4889383 -0.23111932 1.0056714 4.38749 -0.028897228 1.3779701 -1.3980324 4.299491 1.4294798 -3.631027 -1.4295967 5.248664 -1.6241059 -5.0342836 -0.32050726 2.8019054 0.5070673 -4.421319 0.77427495 -0.8129678 0.65224195 5.083657 0.4591755 1.526772 -1.4538964 -3.428772 0.36872748 3.021936 0.925515 -0.04857929 -1.480957 -2.615273 -4.9024487 0.776475 2.2188666 -0.45483705 -0.8609066 1.5969522 -0.3535771 4.2086673 2.8539658 0.40000066 3.131402 1.6844566 -0.36699674 3.955114 0.34595078 -3.735828 -0.24636528 2.002883 -2.1448464 0.64300895 -1.9278859 -4.475297 0.5420987 -5.4040537 1.1589448 2.341562 0.8417676 -1.4816357 -0.8546961 1.7320398 4.9205723 -0.9607346 -1.6167428 -1.1243455 0.42257112 -0.13886692 -0.35978502 -0.79836565 -1.1567852 0.5685323 -0.96166384 -1.501092 0.34816658 0.2777839 -3.8536785 0.5757813 -0.072869785 -2.8361745 0.8828128 2.667624 3.3663487 -0.6160126 0.5815594 -2.4617357 -0.27548662 2.7618482 -2.4605095 -0.012239272 -3.532079 -0.3648443 -4.1306458 -2.490482 0.5628227 -3.7725246 -0.43719563 0.56271034 0.30837014 0.85587186 0.7257878 -0.26345712 0.73340493 0.93791914 5.3225365 4.95825 -2.1022475 0.17543572 1.6081227 -1.1254524 -0.14356984 -3.9956677 -2.8386304 -1.1184796 1.9466302 1.9385026 -2.0842993 2.9248662 0.3927881 3.1400733 -0.0148523 3.8012984 -0.42836964 3.0269873 -1.3498236 0.21828738 -2.6335673 2.1860843 -0.81035227 2.6468768 2.6857505	(4-hydroxyphenyl)pyruvic acid is an oxo carboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a human metabolite. It is an oxo carboxylic acid and a member of phenols. It derives from a pyruvic acid. It is a conjugate acid of a 3-(4-hydroxyphenyl)pyruvate.
45093216	-0.53058594 2.16474 -2.0821488 -3.412551 -0.29119155 -4.3201976 -1.5338874 2.4476337 -0.6110644 0.7771904 4.984492 -6.8492756 1.0563033 5.3602343 2.2042248 -0.4574091 2.4060473 -0.65177476 -8.383168 3.4054677 -3.2534747 -5.019109 -0.38923776 -3.6838307 0.8112638 0.8448913 0.44241178 4.2072005 -2.537497 -3.1863542 0.056354795 -1.0884913 2.831903 3.4854372 0.6389328 3.3522341 -0.377311 2.4023404 0.91568965 1.6193243 -1.4619203 0.69469994 -0.13799956 -4.4688816 -1.5421405 -0.10360406 3.232065 -1.0576878 0.46951252 5.196759 2.8645198 0.3418536 0.23503341 3.072385 0.3968669 1.1964716 -2.5240018 -1.5557423 -1.0570827 -1.5640191 -2.4998891 -2.8371408 1.312453 2.4635525 -2.5444102 0.65084445 1.4936469 2.2928867 -0.86139953 2.8459256 2.5523062 0.94335777 -2.1912396 -0.6469473 -2.3815753 -2.0340776 -3.0159574 3.6666918 3.8286276 4.8676333 -1.1560785 -2.5668771 0.0702509 1.2550964 1.309147 -1.2411603 -0.23240441 0.34415132 4.707801 -1.8669487 -1.2201407 -1.797852 -1.0159775 0.8572636 0.59494126 1.8862932 1.2789704 0.77622455 -4.150714 0.46516895 1.7149563 -3.4518619 -4.584721 -1.8238642 2.168054 -0.69322646 -0.5051924 -1.5790992 0.69080603 -0.9005641 -2.4179807 -1.6607741 -2.4341438 -0.5464258 2.614063 -2.109309 2.5404115 0.14142232 1.5134227 4.358144 1.6344578 0.53462917 -4.510868 -1.6570299 3.608081 -3.720396 3.9864454 4.0813913 -1.948944 0.10396625 3.6564722 1.3874286 -5.0951653 0.5011204 5.983478 2.1057355 -1.0492953 -1.03171 6.195644 3.0373416 -2.1635408 -0.9170102 -1.2075279 3.1383333 7.258848 -6.569416 -2.2210858 1.9338244 -4.184063 1.4605051 4.2051287 -1.7211134 -8.723281 1.4526436 -1.7062725 2.4441006 5.1187644 2.84108 0.25412026 -3.452335 -2.8689156 0.36260104 -1.5539625 -3.1787395 3.5755312 -4.0098476 7.816603 3.112728 -0.9516075 -1.8751283 -1.1252253 1.8753783 3.941067 -1.2508131 -0.088183716 -1.2623671 6.4073596 2.6183438 -3.7661648 -1.6368166 3.6771984 -1.9547777 -5.926591 -1.2913775 4.1137013 0.5461438 -3.5441465 1.2405677 0.7378887 2.1343176 4.267301 1.969049 1.3096422 -2.2202013 -3.722537 0.60571253 0.5254247 -0.61252296 0.14700939 -2.3504725 -1.5039809 -3.8756702 1.2198061 1.2809227 -0.89285696 -0.85178834 0.66297996 -1.2137786 3.6358585 2.0366821 -0.29985842 3.59015 -0.15103512 0.40418017 2.175625 0.1756964 -2.7660398 2.5600715 1.8127733 -1.9514105 -0.18339945 -2.2850094 -3.9723182 1.4843969 -5.9458427 -0.5177233 1.6947427 -0.97118765 -1.9298624 -1.4658241 2.3584309 6.2498364 -1.0117819 -2.2966907 -1.7003181 0.7955526 -0.23448122 0.27420932 0.32960913 -1.4366114 0.97916055 -2.5222242 -1.5848521 0.3132878 0.93057704 -2.6240478 0.30131137 -0.5657728 -2.0831187 1.3611934 1.4787107 4.335405 0.38401023 1.4034133 -2.6691964 -0.096105725 2.549581 -4.0636067 1.2762876 -2.0262852 0.21376266 -3.7935946 -2.1665113 1.6977928 -3.043069 0.69742495 2.4131653 0.5501697 1.2196451 1.190791 0.37224653 -0.62769073 0.6245488 5.486042 5.291724 -2.5473619 1.8586682 2.7385025 0.14418048 -1.1347815 -5.449041 -3.6568344 -2.356388 3.2822437 5.3544087 -3.807432 1.9148155 0.9417073 4.377853 0.41721043 3.2604039 -0.89107525 3.9855018 -2.495121 -0.647212 -4.3369117 1.413239 -0.3891857 1.4705827 1.9995648	5-hydroxy-3-methyl-L-tyrosine is a tyrosine derivative that is L-tyrosine in which the hydrogens at positions 3 and 5 on the phenyl ring are replaced by a methyl and hydroxy groups respectively. It is a member of catechols and a L-tyrosine derivative. It is a tautomer of a 5-hydroxy-3-methyl-L-tyrosine zwitterion.
72715783	-4.4116354 19.36569 10.163359 -0.87153727 3.923731 -47.63109 3.5916812 -0.5821134 28.85234 9.334409 -2.8988457 -13.040496 -25.743814 20.171923 12.353772 -6.5513763 13.026842 -18.681082 -60.512135 27.364908 -14.40894 -34.040707 -26.120426 -12.619456 -23.652746 7.247863 2.839041 15.004588 3.664031 -12.925694 5.52814 -3.4135373 6.927721 20.984978 43.614853 -1.899643 -13.001016 26.078964 3.314371 -0.5450225 -28.123976 6.1011004 -6.1864834 2.6933851 -7.6231666 0.29077524 -3.3670254 16.94267 -1.0957311 51.04194 15.56249 -7.429218 23.49784 0.70357287 35.298428 0.82943815 -9.107444 21.061499 -9.308835 -5.5104647 7.006775 -18.198298 1.5445551 14.789729 -12.124247 -2.2292671 8.163211 10.296694 -2.7934546 -18.872658 0.70416355 11.474281 -21.433287 12.719645 1.025282 -15.468614 -38.953735 29.879713 -3.5015264 6.8900013 -21.047182 -16.189451 -11.120216 7.049172 12.266305 -3.7047114 22.335567 6.74808 19.718748 -10.200408 -2.4786525 -1.2397475 -2.0163858 4.0269303 -3.7327452 -14.328599 18.228382 7.669449 2.5179698 -6.829508 22.98627 -0.93626785 -31.400202 -0.42229867 22.432365 12.266502 0.7468784 3.8165138 4.4379654 10.796112 -17.328054 16.337343 10.933912 -5.904019 36.03737 -23.022942 -11.03488 10.597349 25.372425 19.265627 24.859512 9.263889 -30.623104 -7.8863983 12.939202 -49.93242 37.90843 18.35134 -30.324839 18.77003 0.67412317 5.49709 -25.969486 38.129597 51.961163 12.672424 14.1208315 -7.436697 34.24993 32.448128 -22.469284 1.1187769 9.900342 9.071849 53.102757 -16.523579 -20.704485 39.94452 -32.5022 7.2612414 24.36884 10.903666 -20.757832 8.099349 -3.7174664 17.540525 44.936718 24.90705 46.70865 -10.449493 -42.51999 3.189078 -19.854832 -1.2934823 15.245688 -5.398227 68.95518 17.557127 -23.302265 0.14210127 19.897507 27.188992 18.195702 -8.100692 -7.478818 2.1122856 28.97118 27.002441 -8.571844 -5.716143 -26.7563 5.9952664 -23.732975 -1.650048 4.298534 -8.994843 9.581241 -20.479801 8.275188 -2.4591563 15.547056 14.747257 4.1874437 16.889545 1.238456 18.2225 2.4319768 2.9100766 5.4904675 5.360538 2.8223763 -2.9671464 14.487963 32.676704 14.384574 -3.3746614 -9.531486 2.1943426 -2.397541 20.394348 3.873469 -6.778499 -19.815674 -12.5475 -13.688395 19.457602 -4.472244 1.4366634 10.980895 -16.392464 -6.74728 -5.3851967 1.3315105 22.52174 -11.472707 -25.02011 -24.72443 5.1504955 12.834709 9.994431 1.0785384 6.816854 7.917173 4.4635563 -6.7901173 3.2666526 30.24315 -1.2224284 -32.876953 -14.226803 -9.10505 -5.4309244 -1.1443325 -3.7977371 22.159826 6.890027 3.641668 -17.604061 -4.7214603 -4.8811865 8.166977 7.162191 -15.924955 14.022648 17.988873 20.488283 -0.1741687 -38.306118 -16.829494 9.3901415 -18.650457 -14.852079 6.9124475 -2.9471781 7.4677806 -11.388924 18.018896 10.697729 22.412357 -3.7835426 0.94964534 2.0544703 2.0033157 0.22921838 38.011375 35.824608 -3.0537395 -17.92352 16.782343 14.5098915 3.5777786 -11.013897 2.907211 -0.99165374 25.046171 -21.221506 -14.631068 -11.258234 29.575216 8.614948 8.615229 -11.963412 41.664536 -3.0263555 12.29676 -33.659298 -4.8588653 -9.8431 18.656914 9.312298	Beta-D-Glcp-(1->3)-[alpha-D-Manp-(1->2)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]3NH2 is a hexasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 a beta-D-glucosyl-(1->3)-[alpha-D-mannosyl-(1->2)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl branched pentasaccharide unit. It contains a beta-D-Glcp-(1->3)-[alpha-D-Manp-(1->2)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-yl group.
49852297	1.0231357 9.174273 4.6814275 0.018156575 0.9232854 -19.24873 1.8531513 1.8660352 11.280927 4.4345694 1.2801297 -5.7267923 -8.645373 7.4363174 4.07149 -3.6500075 4.017165 -6.0894165 -21.803225 10.052795 -6.933725 -13.710947 -11.02459 -4.435609 -10.304409 3.0924761 1.1609111 5.2615557 0.3603299 -5.5690784 0.30112058 -1.2336684 3.0297415 7.7647085 16.18227 0.2664738 -3.1583817 9.179413 1.1987737 -0.14017482 -11.804657 3.0370288 -2.2594593 -0.23860013 -3.781669 2.2286303 1.177323 4.336073 -2.0693781 15.036919 8.735378 -3.2733107 9.342055 1.5067928 14.193989 -0.5843474 -3.6168258 6.1192436 -5.3922763 -2.3948014 4.8607807 -7.1295185 0.7370488 5.6019073 -3.5022066 -0.009185746 3.5665462 3.668416 -0.07030389 -7.570095 1.0425376 4.7897716 -8.42826 4.131342 0.9371666 -4.7142043 -14.758897 9.698499 -0.97074413 1.4716545 -5.8871884 -7.9011664 -4.6764083 0.5311207 2.5624425 -0.9601599 10.350326 3.5823808 6.6269484 -2.6623487 -1.2400547 -0.8774238 0.1872253 0.84064716 -2.5021272 -3.1851757 10.327552 2.2263165 1.515937 -2.9421425 8.839154 0.86227936 -12.257589 -0.71533436 6.2339554 2.4049187 0.6829999 1.076699 3.7066183 4.1846848 -7.5012293 4.241336 4.0492916 -1.6512227 14.198729 -6.5161805 -4.0291247 1.4577249 10.10454 6.2328963 10.641594 1.5723796 -14.152875 -2.851757 4.908263 -17.177343 14.0344515 8.249418 -9.516468 7.881705 0.49751496 3.42685 -9.973807 12.9098015 19.591707 4.3331685 8.124684 -2.9132595 12.88608 11.3577795 -5.551631 0.28585944 2.9694533 3.9579978 19.65468 -6.0005875 -5.8957906 15.083035 -10.764185 2.5521536 9.647289 3.958622 -10.167755 0.687089 -0.05192159 6.6405845 16.085747 9.594756 16.148746 -3.6994262 -14.522717 2.5693858 -8.406608 -0.99278957 5.1192236 -3.935283 24.423346 5.5734215 -10.404539 -0.42943987 7.993157 10.753524 7.644022 -3.2743113 -2.8494358 0.69548255 11.435941 9.697976 1.4378343 -0.38005543 -9.7148905 2.6485927 -8.979688 -1.5003026 0.6351901 -3.918565 4.5183187 -7.7051964 2.9292538 -1.4534167 5.419619 6.744292 2.1896534 5.7661543 -1.133626 6.597016 2.1318948 0.42659402 -1.0491045 1.0688366 -1.6201398 -2.046309 6.1298633 11.98179 5.8401966 0.64324236 -2.2585623 1.0541601 1.9742244 9.016514 1.9697462 -2.1023052 -7.5494514 -2.7045498 -5.717223 5.9477053 -1.1587071 1.7490456 6.8099184 -5.243981 -3.3867311 -3.4943707 -0.58156896 8.492624 -3.3864841 -10.694576 -7.6074424 0.82957226 4.0669613 1.8643041 0.34343457 3.7183998 2.8672829 2.7458105 -2.4634006 -0.112189606 11.580916 -2.0816429 -9.953105 -5.136886 -2.7420561 -2.1481986 -1.4593625 -1.9642819 9.541814 2.314704 0.7821286 -5.148011 -0.6094124 -2.1086726 2.9673762 2.5266023 -5.1514688 4.348539 6.1493163 8.522681 -0.8668075 -13.755722 -6.1175737 3.0217452 -5.932945 -4.2503448 3.1561453 -0.57901144 2.8244054 -4.001073 5.625899 2.9727993 7.328994 -1.2564712 1.1048647 2.506401 2.6960676 -1.8043793 14.373428 13.391762 0.325728 -8.87978 5.5756083 5.9157896 3.5407066 -5.2653904 -1.2314943 -0.87518376 8.46829 -8.802021 -4.1411905 -5.40197 9.400498 2.8505025 4.259004 -3.9353933 14.127833 -1.6176479 4.235701 -10.9819145 -3.3320856 -1.7244759 7.2299795 4.583424	6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 6-phospho-beta-D-glucosyl-(1->4)-D-glucose; major species at pH 7.3. It is a conjugate base of a 6-phospho-beta-D-glucosyl-(1->4)-D-glucose.
17756753	0.26259124 6.6544847 2.9116645 -3.1529958 0.05349295 -13.825298 -3.0932994 1.8013759 2.239725 3.4518316 5.781756 -6.055135 -2.087141 5.8839574 3.9450083 -2.8387308 3.2484615 -3.0589824 -14.7971945 7.5741887 -5.4045367 -8.246579 -4.99838 -7.6233644 -5.10026 1.0993586 2.6196308 7.7976913 -1.2565439 -5.0492387 -0.29798666 -1.7590055 2.8952365 5.002782 9.502726 2.0075998 0.014839231 5.586681 1.8218219 1.4518228 -6.076559 2.0007453 0.0149801 -1.867126 -0.9631439 0.12581724 2.7038407 0.7760012 -1.4230253 8.39681 7.3315845 -0.37921497 4.2719994 1.6599966 5.2963476 -0.24471857 -3.4976583 2.0621517 -2.3497136 -0.68991786 0.92175615 -1.9793243 -1.3996742 2.4368014 -2.5096726 1.3844354 1.2876201 1.2559044 0.17247915 -4.8184733 2.0748818 3.061362 -5.2324524 1.9908062 -2.047738 -4.514586 -10.728058 8.196572 2.1524873 4.3317733 -2.1918452 -6.0483375 -2.1857982 0.59567523 1.5555456 -1.5049 1.3551913 0.4962188 5.44868 -3.0343604 -0.73212874 -3.2753007 0.1661816 1.7709235 -0.3523712 -2.9790335 4.336892 0.5890457 -4.262855 -1.0048404 3.9969966 -2.363448 -7.881019 -1.1198473 4.4159603 3.4021688 0.016812176 -2.544478 2.4664633 2.279076 -3.6446192 0.60118264 -1.0610056 -3.6137147 9.932226 -5.4533606 -0.8023515 3.5585868 5.6154747 5.93251 6.6324587 -0.5962781 -5.949037 -3.081363 5.990365 -12.081639 8.51569 6.7517643 -6.147227 3.51154 1.0277528 0.9421938 -8.626878 6.1974716 11.437514 4.6380486 2.1108289 -5.1202025 7.960308 8.15107 -3.2704406 1.2351788 2.2519836 3.6354234 14.180381 -7.712567 -4.6661596 7.8047466 -6.315453 1.5249517 7.323971 -0.5249572 -8.911605 1.4406648 -0.49268034 2.9406796 7.8573 3.9229362 9.598738 -5.381074 -8.913091 1.5256393 -3.0304456 -2.4683902 6.5721126 -2.4898806 15.693509 6.1755924 -5.8527603 -0.9834937 2.9179182 6.1675277 5.6097193 -1.0881433 -0.3070288 -0.47254416 7.4413543 4.215313 -2.864124 -0.30613077 -0.70316666 -0.14102016 -8.739449 -1.2604647 1.4822841 -2.5498538 -2.6443763 -3.1040494 -0.8046187 -0.5432302 7.369828 2.5899334 1.7083576 2.7209702 -2.2134929 3.9228587 4.7629657 0.3007424 1.1484423 0.41234902 0.4318461 -3.761217 3.4271052 6.9525204 2.3044424 -0.9951745 -0.98534137 -1.2446569 3.756284 3.943238 -0.72335374 1.8631319 -1.471308 -1.8731899 1.2928268 3.2064028 -2.3693595 -0.60643214 2.3660946 -4.340307 0.7556714 -3.0385807 -5.360404 3.379007 -4.7210755 -3.0295334 -1.1672682 0.6873981 2.516012 0.564016 1.4516108 6.0616984 1.8996626 -0.79654735 -3.1168928 -1.6329322 3.96365 -1.4887766 -6.522117 -3.1596642 -1.3592813 -3.366786 -1.7088778 -1.1651461 4.0903063 0.807659 0.70105535 -1.7181289 -3.260068 0.94657266 2.498377 4.7427087 -2.089612 1.9888142 1.218545 3.297854 2.8705876 -8.229918 -2.9678028 -2.3955445 -3.277721 -5.0048804 -1.5356983 0.39513975 -3.141891 -0.8938229 3.6115668 1.899854 4.51775 0.21211834 0.8181046 -0.6769519 1.6230052 5.1249385 9.226859 5.8723335 2.2236776 0.033180043 2.8026915 2.033579 -3.8434203 -3.6261036 -2.1488042 2.365296 5.1925907 -4.319763 0.10795481 -2.9752796 7.187065 3.0681622 2.8630152 -0.57609576 9.824938 -1.2457182 2.6346273 -7.68754 -0.08622504 -1.3083541 5.172432 4.4025683	4-O-beta-D-glucosyl-4-coumarate is a monocarboxylic acid anion that is the is conjugate base of 4-O-beta-D-glucosyl-4-coumaric acid. It derives from a 4-coumarate. It is a conjugate base of a 4-O-beta-D-glucosyl-4-coumaric acid.
124	-0.45604897 2.2634797 -0.09631871 -1.3130897 -2.0698931 -3.5577154 -0.22395267 0.8726643 -1.3651316 1.2784061 0.45077166 -3.0999997 0.04173471 -0.75942546 -0.5428432 -0.61435246 0.28081885 -0.5223356 -4.2895513 1.6712033 -2.0313537 -3.8410137 -0.3941425 -3.311906 -1.5324364 0.18399113 1.430962 2.9111376 -1.302133 -2.9195704 -0.41851538 -1.7782272 -0.66302556 2.4996135 1.8015672 2.7168963 -0.9266996 2.4440873 -0.17877595 3.614604 -1.7044423 0.7837734 -0.22601053 -0.4820634 -2.8274598 0.43620792 0.35845107 0.74626076 -0.7845144 2.3486774 2.8967042 1.240043 0.7702494 1.3002014 1.5415908 0.5632917 1.2426511 0.34037113 0.47480386 -1.3977529 0.21199313 -3.0560946 1.6595888 2.4292302 -2.1612852 1.1127526 2.5371063 0.8188027 0.32721174 0.65104914 1.4628352 2.8616672 -3.2179656 0.1623747 -1.2263341 -1.3050756 -2.2155192 0.4736211 0.78668857 2.270894 -2.532223 -1.8460488 -0.66803384 2.0163696 1.9832643 -3.006057 -0.16729005 1.1137583 2.2888298 -0.15589455 -0.715049 -0.2148835 0.27683264 1.9550115 -0.6093788 1.5743464 0.7708975 -0.9460701 -1.7996349 -0.5956345 1.734337 -0.88869965 -2.169612 -2.2801464 -0.4624194 -1.0309204 -2.414309 0.9164837 -0.65497077 1.6591082 -0.6435864 -1.7536283 -2.8488975 -0.15366085 0.49913496 -0.4675553 0.5835583 2.659836 0.67955315 1.8764237 0.06082931 0.34181046 -1.4925814 -0.7330198 -0.55361444 -1.3379626 3.5129607 3.6538472 -1.6462373 0.6537677 2.7865624 0.36039802 -3.41036 1.3700072 2.3676808 -0.4720441 -0.7859775 0.44484946 5.4080496 0.42277825 -1.264953 -0.36741126 -1.83695 2.3722713 3.5928526 -4.553023 -0.95242363 1.5670096 -0.46669668 0.8375578 0.0071732253 -0.9964024 -3.50687 0.9320837 0.87091357 0.6850307 3.602627 2.0126336 2.6480384 -0.9970021 -3.6077976 1.0205231 0.006918274 -2.381729 0.11948688 -1.9717066 4.282197 1.8230028 -1.636077 0.48200914 -0.5215116 2.6681826 1.6941066 0.3776714 -0.6584822 -0.08033045 3.7754931 3.3300169 -2.1205127 -3.5886555 1.3719976 -1.4455246 -3.31318 0.6248685 1.4760264 0.74538636 -2.7643912 1.0029029 1.3530833 1.4442782 2.574727 3.2146008 1.6022708 -1.082343 -0.37028077 0.57593834 2.5039754 1.2200378 0.774149 -0.55785483 -2.4659076 -0.12187973 0.6503183 2.2371235 -0.36169776 -0.9051732 1.7175076 0.06553978 2.2510684 1.6592152 1.6442149 0.1539323 0.5298681 -0.247278 1.8044541 -0.007020481 -2.25355 -0.7676068 2.4960792 -0.44890442 -0.4896599 2.2375157 -1.4893836 2.1294942 -4.064243 0.71132255 -0.9630077 2.3676443 -1.6603558 1.5465779 1.2999402 2.1211982 -2.000915 -1.3718815 1.5133204 -0.2883544 1.370075 -0.6555062 -1.9397861 -1.4924747 -0.31977618 1.3355576 0.4015282 -0.24116963 1.6935296 -1.9436924 -1.2768867 -0.08128408 -2.0798054 -0.44173428 2.987033 1.0554106 -1.0868411 1.5558498 -0.8400526 -0.48612747 2.2483659 -0.88468266 0.38023645 0.11115725 0.41915897 -3.0866072 -0.31146133 -1.1152587 -0.16214305 1.3614204 2.0326562 -0.40551093 1.4823006 -1.7843496 -0.38748074 0.25688902 0.30343956 1.681173 2.6395962 0.4099462 -0.99355376 -1.1729007 -0.8934673 -0.9174827 -2.2272937 0.98039156 1.018971 0.19429195 1.484077 -0.39684987 0.1426304 0.7197637 1.0719682 -0.01884149 3.3789392 -0.502533 1.9475229 -2.5121236 -0.7631361 -3.2609859 -0.02003479 -0.056590557 2.1680746 1.6376952	4-hydroxy-2-oxopentanoic acid is a 2-oxo monocarboxylic acid and a 4-hydroxy monocarboxylic acid. It has a role as an Escherichia coli metabolite. It derives from a valeric acid. It is a conjugate acid of a 4-hydroxy-2-oxopentanoate.
91845299	-1.701023 6.441451 3.9790263 0.043847505 0.5437268 -17.139078 1.6246042 -0.79571545 10.517639 3.4071314 -1.2444682 -5.0824695 -8.424275 7.046605 4.1481442 -1.9141626 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.277715 1.5369998 4.501811 1.5627033 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.094048 2.302013 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.9637346 -0.88776684 17.341629 5.356454 -2.3460994 8.077423 0.19299094 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910148 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.787232 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.5320797 -12.579142 9.675127 -1.3546339 1.2413392 -5.757953 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763276 -0.43349332 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377615 -0.15808362 8.469771 3.7748294 0.0046166927 3.1426895 1.8694167 2.4217937 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907014 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105325 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555674 2.2617521 8.380505 3.1322417 -8.042366 2.7388835 -0.36048096 5.4411435 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.770262 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.531041 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.3726635 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722097 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.5551091 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020586 1.73434 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227598 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704473 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.333713 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.534826 2.6707485 0.91417634 1.9342321 2.9497917 2.7416382 -2.8670764 0.35407656 9.595621 -0.3577093 -10.9333515 -4.861166 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.7707977 2.7140553 2.797403 -6.160923 4.8424735 6.7690454 7.316734 -0.25629258 -12.374178 -6.167197 3.4098482 -6.7199664 -5.118629 2.6092381 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616864 0.8222878 1.0412396 0.07725111 0.3658433 12.836651 12.810394 -0.45374638 -5.7179894 5.6334615 5.1078897 1.3326108 -3.0994263 1.2280666 -0.58584666 8.282788 -7.378695 -5.236898 -3.9954078 10.163039 3.6362581 2.6352985 -4.35616 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.2058125	Alpha-D-Glcp-(1->4)-beta-D-Galp is a glycosylgalactose consisting of alpha-D-glucopyranose and beta-D-galactopyranose residues joined by a (1->4) glycosidic bond. It derives from an alpha-D-glucose and a beta-D-galactose.
441243	4.779542 11.55795 -1.6292388 -12.490227 -1.6716605 -14.478405 -13.122004 7.5457864 -11.27717 8.231922 12.785312 -10.53016 0.21865812 5.8522635 1.5896547 -5.1393447 9.82177 1.5516473 -15.785464 9.46687 -13.592575 -4.665085 -6.4293785 -14.233971 -7.045908 -0.8134569 5.192302 17.077227 -5.9094033 -10.277883 1.8915347 -2.1594052 1.8384051 12.527539 6.9626713 6.6505466 5.8438954 4.3757668 -1.1072505 6.844294 -8.785204 3.5416393 6.5863104 -2.4223797 -9.884114 -4.1869 11.356427 -3.448841 -4.999116 9.664538 14.0503845 2.4998205 5.394297 3.8957233 2.6001744 2.3029583 2.3234415 -1.8822801 -9.0175495 -1.8301132 4.305053 -6.7489405 6.1756763 10.579514 -6.6778092 3.5121903 2.869561 2.6691258 -0.084153496 3.2149065 -2.2153864 10.713758 -11.080536 2.6974607 -4.0334606 -0.5077231 -9.065272 8.135512 8.456126 13.462995 -8.368671 -7.1588817 0.7660932 10.951671 3.4517162 -9.773273 6.54413 -0.81910396 18.272251 -4.38103 -1.9356995 -8.561683 -3.9267755 8.539735 -2.1567404 7.4396443 -2.8874447 -0.24315423 -9.6419325 2.4782953 0.3148986 -4.844142 -9.914745 -7.217663 7.4764752 -2.4569263 -7.6796274 -4.6035447 -2.12901 12.36368 -8.798206 -10.897228 -9.119623 -1.5146782 11.732685 -10.667443 5.342615 8.267097 5.955127 11.94371 1.9121156 -1.2798312 -9.042451 -1.3407481 13.594388 -15.597626 17.788776 15.98202 1.176517 7.7695117 14.467161 3.5450017 -19.484001 12.405604 12.842984 0.36527038 -2.9737318 -3.515902 11.361272 6.5850134 -4.9692693 -6.8661494 2.9007194 11.428137 17.333458 -15.795278 -5.334395 12.361103 -14.708743 3.6130767 10.505701 -5.044675 -15.908265 4.402259 -1.8460796 -2.8839002 7.2868357 4.7111187 9.335098 -12.856213 -11.927146 -3.5916312 -13.750052 -10.745383 0.76956904 -9.532673 24.874554 9.698643 -7.404882 -5.6848655 -5.2364025 1.6856558 10.506319 -0.7204851 3.2641907 -8.685836 12.341676 12.669307 -16.372482 -8.296769 14.884984 -1.9210445 -8.476582 5.957739 9.597768 0.9732375 -6.7775817 3.0224264 -0.93955636 6.6048107 18.364292 2.033238 2.238402 -9.796262 -6.723434 1.3351238 4.368838 -0.007944144 2.194131 0.9807923 1.9032589 -12.379261 3.6054873 8.24023 0.2680192 3.166581 4.338799 2.440646 10.179986 10.175585 5.6443353 6.0642796 1.9551973 4.4706626 8.599619 9.4765005 -8.255894 -0.8117548 -0.63180256 -0.7500549 8.507269 -11.117491 -10.760992 -4.9982905 -15.562672 0.14618224 3.3163903 -3.1059587 -6.1012506 3.9551847 -1.1877842 7.878585 -2.7336254 -2.6060586 2.1182497 6.08121 2.1750565 2.5233364 2.0361176 -2.680018 3.8993855 -5.528138 -5.292739 -2.432382 -1.1628307 -4.103493 4.246344 1.6508305 -11.471791 4.902827 11.369085 12.378864 8.703066 3.074855 -8.767353 4.354736 10.6216545 -10.172464 1.870462 -8.01888 -2.629194 -3.605158 -9.415422 1.2834948 -8.282906 -2.5816083 -2.217467 3.871246 11.064042 4.7878604 -0.9009006 -2.31328 2.7661357 11.377273 21.22428 -10.020176 -1.6125575 2.0784068 -6.256249 -2.6106162 -13.912035 -9.42383 -7.9274116 9.022899 8.798552 -5.6871047 1.3983479 -4.049733 9.756192 -2.645462 11.22299 -0.61741483 16.773903 -8.541033 -1.2240105 -16.442314 1.6575342 3.4044464 2.7187214 8.687062	Saquinavir is an aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N(2)(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease. It has a role as a HIV protease inhibitor and an antiviral drug. It is a member of quinolines and a L-asparagine derivative.
24178658	6.9085746 5.345808 -0.8612542 -3.2737415 -4.083808 -3.635357 -7.6541367 -0.2599103 3.319808 9.077248 9.171685 -8.597349 -3.1907089 14.800949 3.4215255 -0.102686435 15.522486 -2.0650446 -11.13629 5.613744 -3.0707917 -13.229347 -11.208733 0.8003414 -10.111591 3.1296716 -1.1443483 15.656177 0.2859184 -7.2425957 3.9262087 0.75333494 -0.9984243 7.575216 13.04756 -0.4090077 -1.0620407 5.1200104 -5.442847 -1.5943457 -8.002158 3.5143752 15.835781 -2.647755 -2.914576 -3.060947 2.4952323 -0.63075477 -3.003314 6.2019424 7.1708875 -7.444136 6.4440823 0.4299343 2.3649666 9.682764 -2.2165935 8.516511 -1.8846747 -1.059979 9.102954 -9.087122 -4.5325756 14.62474 -4.2329454 -4.6982646 3.0342634 5.681513 2.3178425 -4.243746 -7.224189 1.481901 -6.756128 -1.5477141 5.611787 -5.1091423 -1.7444687 13.8873825 4.648673 5.3223495 -3.9919271 -2.0953007 0.11314061 9.25277 2.1100957 -5.6680846 5.153811 -6.634925 14.227232 -4.6594076 4.3055024 -1.774518 -4.897977 2.043949 -2.7623887 5.5176935 0.26671752 5.02656 -6.206403 -3.4065955 1.1618649 -11.462198 -8.566607 1.2729523 8.6153145 7.2303596 -6.691784 -9.862207 -3.21387 8.969652 -9.155337 5.7587547 5.042398 -1.3066443 10.405945 -6.750262 -1.0136148 -2.711698 7.6554623 10.039636 4.167326 4.5396504 -5.5953474 -2.6152067 10.680463 -13.857647 10.792635 3.8549116 -3.9724162 8.447487 0.53588086 2.3550632 -10.116551 3.0805683 11.799087 5.953283 5.383027 2.6046433 10.190283 9.5579 -5.9711823 0.7953509 2.3754034 5.510884 2.143673 -6.0580277 -8.24425 6.4746504 -6.3975253 -0.87077063 -4.17137 -1.7274742 -8.513551 3.061328 5.5052342 -1.7045588 7.368901 5.1182175 8.402566 -5.5772786 -6.56161 2.2352343 -6.683906 -4.5629096 -11.828475 1.0971464 12.184274 3.0101097 -7.1746674 -5.967818 2.096325 6.7321877 1.7414147 0.28490478 -4.7928886 -2.901431 -2.4153874 7.5820484 -2.3474545 3.7628443 -6.130014 4.7429457 -9.473066 -0.27295083 5.5045843 -0.36486363 -4.0813894 0.3394734 2.400928 1.8539158 8.68414 4.9654717 3.4726062 -5.6050177 3.4709454 1.4270531 7.630124 -1.9003054 1.8321168 4.4584303 4.2961197 1.2916831 5.5155125 11.376639 4.4248137 4.4465747 5.846346 -1.3348304 3.7863994 6.8805614 1.7280593 -0.8739727 -7.2038803 -8.925635 2.4460716 3.1257212 0.69511575 -2.9396114 0.2899915 1.566601 6.482835 -8.682797 -5.447624 -0.3714569 1.4179697 -11.893154 -3.5918005 1.9546039 2.588089 6.1449704 -1.9112856 -0.78865266 5.7180104 -2.0168607 1.6350691 3.5638535 4.61395 0.61856467 -3.169879 -10.795735 -7.4339614 -2.066681 -8.227159 2.385362 -5.1346107 -2.4534438 -0.16008687 6.3462973 -5.078811 -6.5479774 2.8999588 3.1292038 -3.3298144 1.0171669 1.2917099 9.418095 6.3256383 -6.856144 1.5510341 -1.0825223 -10.491276 0.847125 -6.1068473 0.6689721 -5.2959003 -6.713555 3.0985336 -0.8208986 6.1859274 -1.5783936 1.0148677 -1.9723388 -3.5361874 11.21815 9.546645 0.21293306 -1.528733 1.727623 -3.3071764 -5.9607406 -12.338304 -4.5301914 0.24161255 2.0255165 0.46700472 -8.162482 -14.103504 -0.57195127 11.928183 5.227298 4.901741 -1.6415852 15.899426 5.2349725 -4.4606752 -15.421981 2.9460244 -4.3609385 2.1577282 9.027367	12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin is a scalarane sesterterpenoid that is 12-O-deacetyl-12-epi-19-deoxy-scalarin substituted by an additional hydroxy group at position 21. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a gamma-lactone, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 12-epi-scalarin.
709778	-1.049029 3.999805 -1.1213323 -3.6073263 -0.80222154 -5.8840837 -2.0999656 2.5123405 -3.4575858 0.76189935 3.1658306 -3.0615811 0.5261656 0.5180751 1.1722664 -1.8386028 0.6126807 0.06509602 -4.6431384 3.2089152 -3.8072338 -1.6623387 -0.37186143 -4.423166 -0.5137397 -1.0707128 0.6892483 3.2290788 -1.200523 -4.162229 -0.66134804 -2.1704345 1.1246823 3.2379727 0.3957297 4.0437365 2.0292015 1.6232977 -0.0047498047 2.9890091 -2.3753242 1.9883381 0.33822128 -1.6404426 -3.8381407 -1.5589513 3.3596394 -0.8897654 -1.611798 2.7986796 4.892847 1.0684148 0.9385844 2.2496638 0.73970413 -0.9472763 -0.1679033 -1.7810165 -2.3999925 -0.025886316 0.4699575 -1.43574 2.1500316 2.5058236 -2.875313 3.2129445 1.0531806 0.69360393 -0.24530467 1.3289319 0.0063480437 3.39927 -3.6250014 0.38464063 -2.2971616 -0.9600979 -3.3121982 1.1996113 1.323531 4.9353495 -1.1488752 -2.509254 -0.18397465 1.907388 -0.27363747 -3.1247063 -0.14537257 -0.30773944 3.698815 0.6972331 -0.8256317 -2.7344508 -0.7672083 3.2230093 0.043195758 1.025477 0.094989195 -0.8431425 -4.74303 -0.4240717 -0.9170117 -0.73482 -2.7697444 -2.4913073 1.016658 -0.8353787 -1.6350513 -2.309368 -0.30760875 1.3487629 -1.1362102 -4.176248 -3.6067772 -0.3767435 1.8645737 -2.2745514 2.8370743 3.1000838 -0.07223344 3.4043012 0.121269345 -0.70546764 -1.9850092 -0.88642186 4.068787 -3.5467448 4.4015503 4.759557 0.08875481 0.3097864 4.846365 1.1791732 -5.521735 3.1777377 2.9269395 1.0088395 -2.6528866 -2.96954 3.1812239 1.6128112 -1.0370483 -0.79156244 -0.16480975 2.7562563 6.342995 -5.464635 -1.0437999 1.506682 -3.3876 0.8661046 4.304002 -3.5537343 -5.855646 2.1040013 0.11161643 -0.6220755 2.433268 -0.39802018 2.029358 -4.302502 -3.016244 -0.8727172 -1.6840537 -2.4947495 1.480731 -2.8946497 7.4833617 2.658015 -3.3245034 -2.1006544 -0.9581424 -0.011048362 3.2668812 1.0389066 1.1244794 -2.9322824 4.7558084 2.8815546 -5.6573806 -3.880332 5.5779014 -0.9213558 -3.688842 1.7522427 2.6794999 1.9991524 -4.2938843 1.8538741 -0.33268747 1.7430753 4.99567 -0.015730862 0.728189 -2.878322 -3.0408063 -1.6662225 3.424502 1.2757819 0.2876057 -0.69580734 -2.0525374 -4.5722547 0.71434236 3.538394 -0.6985104 0.09638883 3.2580955 0.21582317 3.8086617 2.6033583 0.32285762 2.3772757 0.44113442 -0.1001092 3.2741184 1.2689766 -3.6828225 0.38803592 1.4883326 -0.92290586 0.9487835 -1.6370238 -4.446116 -0.21242273 -4.966766 1.2069134 1.5341145 1.1377033 -1.70538 0.5196687 1.1592693 4.514907 -1.8224696 -1.08832 0.1355769 0.7469418 -0.9291699 0.0247061 -0.48387346 -0.21621154 0.43528342 -0.4746741 -1.7883799 0.28781673 -0.55623263 -2.9423015 1.057026 -0.3348473 -3.9925551 1.5523612 3.4697073 3.755721 1.4203477 0.23414387 -3.103375 0.1694648 3.3606865 -1.3861881 1.2408389 -2.0605354 -0.48900574 -2.2700202 -2.8527484 0.88061297 -2.35861 -0.5106442 -0.21484202 1.474948 1.6130393 0.4922449 0.49541616 -1.1858157 2.0566847 4.816793 5.363004 -2.7731543 0.6762421 2.6458983 -1.5208948 -0.08753839 -4.7413287 -2.16917 -1.17745 4.129931 2.7829144 -0.9623872 2.5532167 -0.42327946 2.2526338 -1.2033107 4.2388535 -0.62761086 3.8061185 -3.0543497 -0.5762649 -3.8826096 0.14163521 -0.26736027 1.9634949 2.9509144	N-benzoyl-L-alanine is an N-acyl-L-alanine resulting from the formal condensation of L-alanine with the carboxy group of benzoic acid. It has a role as a metabolite. It is a N-benzoylalanine and a N-acyl-L-alanine.
70679056	1.8257637 7.0187955 -0.22010385 -5.460108 0.82882017 -8.103026 -1.3896714 5.7164254 -3.0590084 3.1466641 5.268306 -10.564289 -0.6801859 0.96326035 -1.8724766 -2.898028 -2.269479 1.5915737 -11.270542 3.0003512 -7.9339986 -5.6529274 -4.2610106 -9.4718685 -4.9653068 5.8765135 0.1669989 7.777211 -4.838473 -5.3946238 1.1453531 -2.7522633 -1.2343974 5.9589944 8.597393 5.1117415 -4.115462 9.933748 -4.2433767 3.8835912 -3.069572 -5.3993936 -2.5412433 -3.6409345 -10.860998 0.17867935 -0.473594 2.492636 -0.7816138 5.7019963 7.2968435 2.0222023 4.184524 4.636996 5.5025263 -5.2322 2.3030741 -0.7526959 -2.136335 -5.637572 -1.9438245 -10.671697 5.8327603 13.216333 2.0058007 1.5938685 1.821398 0.45123452 1.6916988 -0.65864265 -0.21477325 2.8643148 -7.5195546 4.382749 -2.198918 1.0056337 -3.3650384 6.0912642 1.3164812 3.9134018 -5.7395906 -1.3618166 -0.30010623 5.1886053 1.3772316 -2.6670015 6.4259024 3.0903134 12.054242 -4.41314 -0.63640976 1.9165173 3.8112102 -1.8294475 -0.4192282 2.5457091 2.4208822 0.14338304 2.9653962 5.8815937 6.62287 5.17801 -5.3044815 -2.2395802 -5.1170073 0.58830637 -0.015806317 3.0331626 2.4664774 7.358146 -5.1923513 -0.014107913 -7.617985 -0.6098567 3.235427 -1.8711464 -1.3694797 2.3906167 5.321277 8.444085 8.672927 4.5100436 -10.645287 1.8501471 1.6828383 -10.502321 8.308254 11.389977 -0.85955024 4.109757 11.03877 -3.2908201 -5.209358 4.6136785 7.9228954 -3.6151304 3.7948132 2.6959693 13.694411 -0.7830838 -5.0281177 0.02888225 0.0014304519 5.442231 11.08444 -13.693254 -3.8446643 10.310447 -8.077283 1.7562006 4.2398305 -0.73567766 -9.620301 3.472866 -3.2246823 3.3015811 6.4030747 10.302535 11.618779 -1.8573222 -6.754136 1.7800745 -6.6637664 -6.6876745 4.870605 -0.81510675 8.887472 5.444508 -3.693808 3.7232738 2.3016422 9.4533615 0.6743499 -0.92252445 -3.400212 -2.7981737 13.263326 5.9860296 -8.978662 -12.014441 0.63149124 0.13165474 -4.7656813 0.89745855 7.887739 4.229804 0.6604947 0.13581185 5.361821 7.330663 3.5474198 11.245067 -1.2759901 -3.5211723 -0.41382694 2.4992795 1.6745052 4.874395 1.2939744 -0.19086975 -6.144825 -0.7213064 5.3936253 3.951827 3.7397861 -4.241534 0.5125114 0.20790051 2.3979292 2.1867933 0.13018519 -1.7861252 0.7434011 -4.9052887 -1.7106135 1.2447023 -5.0799794 2.3522995 9.207076 -2.8265102 -4.5899363 1.2732434 -3.0604303 4.210426 -14.668486 -0.55238765 -5.5834165 1.2066438 -6.582288 6.6366057 0.43390757 4.0063376 -5.906752 -2.5515223 1.8850442 -1.9092822 9.107323 -0.69353044 -3.490998 -0.9711038 -1.661188 -0.9777837 3.0672243 -2.8514552 6.2810946 2.4183178 -1.7562994 -3.3630729 -2.1426065 4.006571 5.258247 0.14317648 -0.36742464 3.622773 0.37606734 -1.2031343 3.3761873 -7.664354 -4.735956 0.37483117 0.9724718 -4.2099423 -0.36235794 -1.8267016 6.3191166 0.3162082 3.154186 -4.1669717 5.555814 -4.122674 -2.9333038 -2.3554728 -0.0073583797 -2.176321 5.756408 9.5430355 -1.9966636 -5.5423594 4.5377398 -2.7752106 -2.7736528 -2.3779056 -3.8359604 -0.6718068 8.71365 -0.38166752 0.13663684 0.30359364 5.754817 2.8065555 7.103396 -0.18883371 6.0624003 -4.3095403 0.5965228 -8.115397 0.5445047 1.5506074 3.6728349 5.334964	15-methylhexadecasphinganine 1-phosphate is a phosphosphingolipid that is 15-methylhexadecasphinganine bearing a single phospho substituent at position 1. It derives from a 15-methylhexadecasphinganine. It is a conjugate acid of a 15-methylhexadecasphinganine 1-phosphate(1-).
52951632	8.620339 3.3550107 0.42552054 -1.4974742 -9.182101 -3.8232586 -3.5054784 -1.3594546 3.654598 12.602703 11.915364 -7.093678 -4.0451584 14.471293 3.8625991 1.9808055 21.87707 -3.1516936 -13.961039 4.8242016 -5.193912 -15.297983 -8.831851 0.09602556 -12.707136 3.0768645 1.3314111 20.456348 -0.78213966 -7.3283834 3.2127905 3.0491457 -1.5658406 10.063159 17.05068 0.7422248 0.34932435 4.861476 -6.5813355 0.25267053 -9.283963 4.1332307 17.02598 -5.0329437 -2.2744038 0.6679908 3.7059371 -1.4317828 -3.1276972 6.8027287 7.4549866 -8.229238 7.5835257 -1.6011354 3.8060832 14.644649 -2.1973236 11.470202 -2.3040462 -0.92605364 11.773172 -10.087426 -2.5711334 19.360762 -5.465617 -6.44514 4.639503 6.371471 3.8125238 -8.184287 -8.392725 2.5115516 -11.437551 0.41523677 7.833631 -4.260818 -1.966949 13.460195 5.780938 5.6059847 -5.1587176 -1.8910658 -0.61755973 11.339524 3.1358745 -7.773114 5.716075 -6.4140654 13.914576 -3.757174 6.326381 -2.6988163 -4.38849 3.6893306 -2.138098 8.342932 1.3814286 5.7396536 -5.0038066 -4.777171 3.4246118 -11.416454 -7.011568 2.086505 8.275435 7.940757 -10.996103 -8.428583 -3.349474 11.98334 -12.7287655 5.529092 4.460009 -3.9146874 10.204544 -8.436993 -1.3755543 -0.62620777 8.076761 10.854172 3.242849 5.4849176 -4.3150015 -4.3667703 9.971859 -16.092764 12.1812935 3.8985775 -6.2226214 11.973323 -0.10794667 1.9508473 -14.623581 4.5971346 11.444721 5.0346174 6.5252023 4.0156984 12.809282 10.576105 -9.440611 -1.202055 2.5117025 6.1602235 3.5048578 -9.417992 -11.330916 9.462129 -6.203613 -0.7257967 -6.163227 -1.7230754 -9.807818 4.0749383 6.7397304 -1.2357426 5.972158 5.8965845 11.423676 -6.317054 -7.482605 3.9683306 -8.732685 -3.6439674 -16.24054 2.0129497 14.657436 6.8128815 -9.949936 -6.79692 3.881144 10.529418 0.5925173 1.484503 -4.053783 -3.8689523 0.31620693 11.640705 -3.1328137 4.609022 -5.5592294 3.7589076 -10.20513 1.4647396 5.406531 -1.6363444 -4.055506 -0.16106409 1.7831397 1.0048763 9.057877 6.974904 6.6125183 -8.424219 8.463509 5.278444 8.483699 -3.3201122 2.6481152 6.1058636 4.906669 4.8047175 7.16454 10.748014 4.146525 6.526718 6.394158 -0.5483127 3.9201956 7.6296024 3.0303128 -1.2707133 -9.640449 -8.368341 2.952377 2.68273 2.1758275 -3.768156 1.9604853 3.5951366 6.622459 -7.1145444 -5.903738 -0.026949562 -0.29190877 -12.514786 -5.2894382 3.167733 2.9356513 8.132656 -0.14437091 1.1643091 4.5376196 -0.82403195 1.1388386 4.528232 5.6499863 -1.0737624 -4.291862 -14.593359 -7.3692145 1.820607 -6.117989 3.0938735 -6.70892 -0.21228072 -2.2755933 8.22133 -5.444487 -6.388609 2.817766 3.4884944 -2.696721 3.203698 1.3008904 10.724578 5.269575 -7.1486163 2.3087614 2.2318966 -11.758864 4.4831653 -6.5931625 -1.1082492 -5.1276245 -6.6178145 5.3624835 -2.0592234 9.152294 -1.5932397 0.7943857 -2.4352946 -4.224473 9.938434 9.976567 -0.052940905 -4.391179 1.1489376 -3.4885507 -6.453771 -13.332394 -4.6818233 -3.1845927 0.1270402 -0.4444745 -9.206631 -15.454058 -2.661757 13.742644 7.2665195 6.5518255 -4.396324 19.301428 4.1676173 -7.4161468 -17.709692 1.1756268 -1.7649437 3.6494813 6.8304143	Rel-hopan-27-al-6beta,11alpha,22-triol is a hopanoid that is hopan-27-al substituted by hydroxy groups at positions 6, 11 and 22 (the 6beta,11alpha-stereoisomer). It has been isolated from Conoideocrella tenuis. It has a role as a fungal metabolite. It is a hopanoid, a triol, an aldehyde and a pentacyclic triterpenoid.
91845600	-2.1415658 5.7325587 2.8643577 -0.0075678937 0.2597891 -15.910664 1.7442669 -1.3687952 9.886561 3.077307 -1.3954644 -4.28551 -8.561263 7.5693817 4.1598706 -0.91398656 4.832706 -6.6453137 -19.856472 8.586228 -4.6319942 -12.239353 -8.108554 -3.2653232 -7.451216 2.38721 0.88083446 4.4230533 1.9037997 -4.4111433 1.8847693 -0.8487171 2.3257952 6.847143 14.332862 -0.49698788 -4.108008 7.2991605 1.2050693 -0.0902935 -9.43328 2.3817832 -1.7830689 0.69406337 -2.0482051 0.020169288 -0.7633097 4.9739304 -0.2863653 16.601706 4.99568 -2.291647 7.808334 -0.59156525 11.877016 1.086219 -3.6905894 7.6389885 -2.7648547 -0.8725941 3.125284 -5.8152423 0.50751036 4.3834224 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199543 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842923 -5.4541607 -12.579928 9.074045 -0.7365627 1.8447189 -6.80175 -5.4346294 -3.796737 2.2235913 3.5902524 -1.2844386 7.326426 1.0961331 5.271621 -2.8911965 -1.0308539 -0.96332484 -0.69311726 1.5473666 -0.8921212 -3.5334797 6.2118125 3.1599338 0.81476295 -3.249807 7.221018 -1.3350321 -10.354689 0.04335823 8.8116045 3.7954543 -0.40315825 2.1368504 1.0661709 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.7472534 -10.765066 5.9618883 -0.73208654 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.523211 -2.7965095 10.92512 10.768888 -6.5255876 0.2416736 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145292 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386452 6.5798945 14.350768 -4.2301726 -13.26875 1.8997383 -5.7168937 -0.27043888 4.017728 -1.5704201 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.4606762 1.2909333 8.137971 8.710623 -1.921868 -0.29101908 -9.155353 1.3946896 -8.078786 -0.42089668 0.32790846 -3.9079823 2.8614955 -6.464813 2.2520626 -1.2114961 4.9758477 4.3531885 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503791 1.6899654 -0.4774994 4.389252 10.120816 4.161597 -0.2979071 -2.4968767 0.65587986 0.19600436 6.1438656 2.0800617 -1.5055803 -6.408725 -2.911956 -4.5650315 6.165231 -0.75674176 1.0560912 3.1372309 -5.600255 -1.9175833 -2.312533 0.45931494 7.398263 -2.7152824 -8.305138 -7.4342337 1.404678 4.4106092 2.2821252 0.8887757 1.8658524 2.83342 2.40277 -2.9423378 0.26587898 8.599747 -0.44456905 -10.286951 -4.891045 -3.9692926 -1.951187 -1.9634635 -0.5530569 7.0604153 2.4884417 1.3616648 -5.3159013 -1.6002141 -2.8324502 2.7711594 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730464 -11.288507 -5.312571 4.022767 -6.888741 -3.7220259 1.6996775 -0.0985015 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.7736871 -0.113977134 0.114183225 0.258599 11.545534 11.1045265 -0.77539456 -5.041757 5.0998735 4.88217 0.50235945 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.2253346 -4.175774 9.6674385 3.4310658 1.9572195 -4.542277 13.503807 -1.3460648 2.4739075 -11.022974 -1.2654358 -3.4645953 5.7101493 2.688315	Alpha-D-Galp-(1->4)-alpha-L-Fucp is a glycosylfucose consisting of an alpha-D-galactopyranose residue and an alpha-L-fucopyranose residue joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-galactose.
24867454	-1.543618 1.5850132 0.71367735 -9.997844 -0.2896493 -9.483724 -2.0547545 5.0010395 -3.2580254 -0.41155043 7.3044024 -9.163148 0.13875735 7.889456 4.252201 -3.2860827 0.6709295 -0.11046876 -12.013395 8.251212 -8.542591 -8.889768 -5.5258756 -7.707181 2.3151062 2.1299925 -0.08141909 5.0449 -1.7582469 -2.7330701 1.7680074 -3.3326128 4.2363176 0.9884476 -0.34800702 3.9397638 0.82085437 2.7221925 1.2249175 3.0366063 -5.0337753 -2.7068303 -2.5203092 -5.5488834 3.5124774 0.42104992 7.5930295 -4.33884 -2.7766347 7.1810093 9.133842 2.4629223 2.445455 7.6326666 0.29700673 2.379311 -0.959067 -1.8900776 -4.6566963 -1.2270598 -1.9387187 -2.805365 -0.84910613 1.0000097 -2.3186955 4.2202506 2.778929 -1.0550063 -2.708397 6.4997845 4.136025 -0.75308126 -5.774884 -1.9271768 -8.205897 -3.7582042 -3.2251167 4.2465034 7.477406 7.3157125 -3.2490985 -2.7585177 -1.5159066 -2.5132623 4.400715 -1.9759619 1.9064274 2.1690438 7.59319 1.387102 -3.2557495 -3.7287474 -3.324026 1.3090011 0.32384005 3.9762938 3.5967553 1.3399043 -6.758987 3.3733869 6.210096 -4.6690154 -7.693495 -4.0165915 -0.12801103 -1.4988924 1.11986 -2.2838657 1.5547197 0.007865757 -2.4215071 -3.331398 -4.583587 2.4345827 5.454538 -3.3997824 5.167267 0.63300455 3.3488326 5.6338334 4.8464665 -3.2675908 -7.221287 -0.2655846 6.311082 -5.730626 5.0926275 6.4881687 -3.0497835 -2.1833992 8.397828 1.0246187 -10.500442 4.2356324 10.859734 6.8342953 -2.0688367 -6.2344284 7.75669 2.835694 -3.671788 -0.7523484 -1.7864497 4.1172166 12.441293 -12.114399 0.26601034 3.1231172 -4.645487 1.9769874 6.747169 -2.7331104 -12.800947 0.88774586 -2.9053001 2.0059156 10.286337 1.5215238 -3.1481407 -3.9021971 -2.1926723 0.85642946 -3.4088323 -5.2184615 8.179147 -8.151163 12.042676 4.353291 -0.96470356 -2.4514036 0.1112286 1.9547086 7.7714314 -4.5430317 1.759098 -3.3195348 8.472722 0.18252409 -7.753833 -1.8953869 7.353593 -0.6223422 -6.5880423 -1.9899402 4.5351725 -1.8983728 -5.8472996 7.3487873 0.5355881 1.8386463 6.5627894 0.7157336 0.56712073 -1.6975753 -8.913364 -2.8812761 -0.20848739 -0.814908 -0.66659176 -3.2709792 -2.6288605 -11.611588 3.4851255 1.6081688 -2.774095 -2.5434933 -1.3121338 0.5514259 3.5427997 3.193319 -2.5355577 7.0415406 1.7260551 6.5952744 5.2420197 0.2649868 -6.485439 5.2526627 0.3403926 -0.4932095 4.0494895 -3.9779727 -8.51348 2.3156846 -9.459496 -2.2453516 7.810054 -3.0882666 0.7178363 -3.117213 2.5080838 11.486998 -0.40794986 -4.7863684 0.03204809 -0.57988214 -0.844666 0.23338157 -0.027107552 1.4546583 2.9345415 -4.226845 -3.8013928 -1.8668952 5.817325 -1.8679715 2.9543939 0.28226036 -5.304179 2.7547398 0.13805978 9.307129 5.366538 1.7491587 -9.194755 -1.6618191 4.407873 -9.678821 8.232318 -4.1802444 -2.2990324 -6.246648 2.0416684 1.0823228 -3.8412051 1.2807679 3.2461388 3.5800025 4.6616797 2.3554726 4.586188 -1.4086955 1.8584012 10.165762 12.288334 -4.81223 3.7655437 3.567727 -0.404759 -0.32871842 -8.581681 -7.1872964 -10.524114 5.3161373 9.114419 -4.193849 5.5890512 1.7812201 5.9431553 -0.8527619 7.019644 -1.008382 6.819293 -4.892212 0.95243627 -5.824103 0.8966162 1.4854414 5.7269516 4.489534	3,3',5-triiodo-L-thyroninate is the anion resulting from the removal of the proton from the carboxylic acid group of 3,3',5-triiodo-L-thyronine. It is an alpha-amino-acid anion, a monocarboxylic acid anion and an iodothyroninate. It is a conjugate base of a 3,3',5-triiodo-L-thyronine.
121232720	3.7965639 10.995913 5.5919952 -15.393801 3.5182018 -17.847702 -5.3756213 9.487937 -6.329849 7.289354 10.283293 -17.763792 -1.5128511 -1.5997753 -0.695229 -8.403614 -1.4102638 5.8890696 -27.270134 3.7381911 -13.63749 -13.2799635 -4.7549777 -25.894253 -10.066931 15.468606 3.209414 18.047998 -10.328799 -12.1138935 3.8919766 -10.279442 -1.6990665 14.598489 21.152048 11.442937 -11.406376 27.451788 -4.239177 12.998313 -8.125294 -16.808933 -2.4103568 -2.8913958 -19.431377 -0.6153322 -5.324615 9.471163 -1.7886451 21.875126 15.410954 6.3595843 14.437186 9.702912 14.821291 -12.548148 2.0252395 3.147895 0.31344903 -7.545137 -2.4746475 -23.86024 4.264512 25.289278 8.534077 0.97166073 1.5859771 -0.5307527 4.257958 -8.092012 -0.5578755 -0.5708212 -12.390875 11.705397 -4.3233504 -0.9452801 -9.148853 15.693595 1.400204 4.7145915 -16.722906 -4.9486246 -0.45914638 14.989599 6.459974 -2.6688192 10.364022 5.814308 26.346798 -12.12625 4.595373 10.346745 9.58359 -2.3389924 1.5270579 -2.0491471 4.5619564 2.9953125 7.478677 13.298581 13.44769 8.633863 -14.3659935 -1.8772768 -10.333329 10.603378 1.3808937 5.9307756 6.7632284 17.775946 -12.475878 10.331257 -13.627928 -4.676235 8.600724 -6.059307 -6.6638427 10.614328 15.527038 21.686434 25.591003 8.875821 -17.294134 -0.7843078 10.464832 -35.074593 19.773176 24.11952 -4.123859 13.768427 21.619207 -10.753697 -11.880175 13.608568 20.818512 -4.611181 9.720376 3.2376359 30.488998 2.7220457 -15.591899 2.4313788 3.725886 11.043298 28.615398 -31.207054 -12.65479 25.403406 -20.680925 2.7576792 9.083459 -0.01919964 -16.813223 8.533645 -9.497816 7.6991053 16.590393 23.070314 34.14873 -3.6049738 -24.619297 5.32137 -12.904524 -15.472329 16.460987 2.2769523 22.580423 19.431778 -11.651599 12.617933 9.039778 22.28286 -0.702541 -0.40918928 -7.152616 -1.7020713 30.624308 15.527283 -25.28518 -26.996513 -1.9753976 4.1637855 -13.509402 3.6219664 14.806473 7.5764427 -2.1663373 -2.7209172 11.451498 17.313112 7.759774 25.783457 -5.39876 -0.42375362 0.32692796 5.7883024 2.329738 13.027188 11.140806 3.3660004 -9.966934 -1.7345756 9.035604 11.855653 5.414434 -15.144955 0.046113886 -0.053837724 1.3753306 3.4995568 -5.640544 -3.1401136 5.9357204 -18.276093 -2.4955137 2.9598818 -12.74428 -2.9670546 17.307451 -9.892796 -7.175128 9.755334 -9.125635 11.975934 -34.523773 0.5742311 -14.466799 1.7048054 -10.332176 17.179197 0.0734223 3.6960592 -8.802986 -7.837447 2.5981514 -0.39397773 24.56018 0.77238965 -13.955033 -1.4673605 -4.316068 -6.8287034 6.863332 -6.633242 11.406059 9.264784 3.040639 -9.155295 -8.9374485 13.835169 12.223529 0.22555222 -3.6583426 7.4901776 5.8181148 -3.5472362 11.597819 -18.09347 -15.771361 -5.5756764 0.8227909 -12.293538 -0.80250704 -7.686225 11.866186 -1.5889297 6.6303196 -8.740708 18.619326 -7.0754237 -9.044079 -7.71898 0.98940086 3.7686563 8.950646 26.57094 -6.8872943 -8.252941 16.904678 -5.168947 -9.514617 -1.5069574 -4.3488636 -1.7821506 21.87699 4.980757 -1.4473349 -2.693339 17.502703 12.675242 17.238985 3.1324801 18.79594 -2.8106608 7.169353 -18.955423 8.377446 -1.5135031 10.559475 10.228117	Beta-D-glucosyl-(1<->1')-N-tetracosanoyl-14-methylhexadecasphingosine is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tetracosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tetracosanoic acid.
480777	-3.8929195 1.0688357 -1.4140042 -3.3960679 -1.4444531 -7.7305775 -6.575593 1.2897712 -1.3886268 2.3159058 10.442267 -9.969905 1.8714299 14.939784 9.230211 -1.8989245 5.867502 -0.40086827 -13.969868 4.0320463 -2.268598 -5.7680893 0.83242583 -7.805452 0.16552614 -1.8339889 -1.4063892 11.313278 -3.3322482 -2.241862 0.47275835 -1.154131 4.998287 3.4755516 1.6304046 5.3282094 0.3782836 2.808043 2.4627898 -3.6409428 1.2086838 1.7673513 -2.2521455 -10.087413 3.281971 -4.012998 8.558782 -5.6933885 4.052657 8.347906 6.5934997 -3.1112428 4.8527 6.887229 0.31389174 2.3809578 -7.181367 -5.016038 -4.5625463 -2.9005678 -3.2062058 -3.5497568 -3.028621 5.19641 -1.3451605 -2.2141662 2.110821 0.28349924 0.3079131 5.108958 4.8880005 -0.9248888 -3.1399834 1.6740695 -2.944552 -3.5750384 -9.659337 12.277513 9.124463 6.652472 -0.97067547 -4.5466785 -1.3549094 0.7351201 2.5095546 -0.8449421 -1.4512433 -4.6521764 11.357796 -2.6922357 -2.7421649 -5.8775325 2.3362086 -0.7275955 3.3739963 1.6409371 2.6789682 0.7596979 -2.5742002 -0.7337588 0.560452 -8.895519 -8.472654 -3.658414 3.1488419 4.2232366 0.22730072 -6.1218038 4.010158 -0.2852313 -4.5019 -1.7255611 -6.3063016 -1.0799146 6.863252 -5.469428 0.74919033 -0.51832724 3.362587 8.555655 6.4687204 1.206027 -1.1264255 -0.97849965 8.623271 -10.526043 6.519947 6.334464 -5.950449 3.5862613 3.8348393 1.22092 -11.14693 2.2708085 12.313054 5.651477 -2.8157773 -2.1220338 7.396453 9.782348 -7.00762 -2.8566098 -3.6616235 6.02976 10.787178 -12.035151 -1.5608873 -0.35099792 -8.812556 2.0197372 6.887042 -3.0419664 -16.866493 5.2699246 -2.2986288 2.707832 6.919302 2.982856 3.6198971 -9.758799 -6.3391347 1.0873219 -1.7170655 -5.401454 10.807066 -3.20223 9.633889 8.254092 -4.0386286 -3.3165941 2.3909297 5.1471157 5.4638953 -0.6986704 1.2749529 -2.3822575 7.0507946 4.1713104 -5.64734 1.3261611 5.164238 -1.6803235 -9.588723 -4.3304825 5.6595373 -2.3658695 -8.253521 3.9832976 0.06582573 2.0280232 4.266323 0.22013408 1.836976 -0.35979736 -5.2897725 -1.0322406 5.018904 -3.7029996 -0.92071635 -0.7793538 3.1725981 -6.8593698 3.4111392 3.8068297 -1.7003373 -0.9584804 -1.1981405 -2.999259 4.72302 1.8437364 -4.567843 6.7294726 0.6304834 -2.6737611 5.2488656 1.8169404 0.913657 5.426349 0.19040373 -2.697973 3.105088 -6.6724358 -6.850995 -1.4524305 -8.521247 -0.0807026 7.7350335 -2.669382 2.069838 -4.6896987 4.4151134 10.414041 1.6861323 -4.862863 -2.1196256 0.24321577 -2.1452117 0.13305998 -1.5327857 -3.861313 1.2526625 -4.0895896 -4.2993627 -1.869713 0.97398275 -0.778795 4.3659325 -0.44041538 -3.9847167 2.4271278 -0.048456445 5.760648 5.6873827 0.3030077 -3.4378207 -2.435715 2.2716568 -6.0662904 0.88996214 -7.611024 -0.97699606 -7.403516 -6.5839343 5.495423 -7.793982 2.0567775 -1.5559599 2.6909554 1.436862 5.477517 2.4967015 -4.8622117 1.4158597 11.984628 10.05479 -2.478944 4.439376 6.9606996 4.0115075 -0.9971063 -12.258508 -4.3968973 -8.608215 7.116541 7.185735 -4.7693453 4.802927 0.2505924 9.173557 1.9343644 2.897871 2.2376702 8.266838 -2.5358772 2.3280144 -4.8725634 0.7294909 -1.4730352 2.4604323 5.163978	Gancaonin I is a member of the class of 1-benzofurans which consists of 1-benzofuran substituted by methoxy groups at positions 4 and 6, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as an antibacterial agent and a plant metabolite. It is a member of 1-benzofurans, an aromatic ether and a member of resorcinols. It derives from a hydride of a 1-benzofuran.
91845094	-4.1852307 35.34815 20.739992 2.7403173 7.4154425 -87.37059 7.5247736 -0.9776401 55.78959 14.124991 -5.446208 -22.25381 -40.518414 33.889908 22.837126 -11.760618 20.97582 -31.966803 -107.42348 49.18268 -23.28379 -62.5729 -46.987377 -22.576399 -46.188198 13.109576 6.7023797 24.477375 7.2961364 -25.741793 6.8196754 -3.476781 14.973358 36.9985 76.30562 -1.652819 -18.31999 44.248264 8.843679 -2.0939744 -52.181255 16.138275 -8.223458 7.1127844 -12.208693 1.1094999 -2.7804503 24.086575 -2.8470654 88.336876 29.532673 -12.408937 39.766422 1.562605 66.24575 3.3416867 -16.337975 36.207714 -15.363921 -5.506544 15.641084 -32.656826 -1.2613859 25.754745 -21.826872 -4.0838313 14.461924 17.247536 -3.5577881 -36.668213 3.898777 20.047411 -35.1784 24.863733 5.994263 -23.434816 -68.679184 53.07914 -11.3603325 10.875326 -35.14354 -31.023771 -18.023794 9.206486 19.53636 -5.6766977 40.877243 12.807617 30.664783 -19.877066 -4.7642756 -4.771571 0.60278 8.846755 -4.647598 -24.02721 38.8716 12.085513 2.044118 -15.045924 37.756065 -1.4872754 -57.223164 -1.1249869 40.404495 21.497787 3.8686 5.2924185 9.232353 17.583061 -27.053185 27.004139 20.302683 -11.1522455 63.824135 -37.9421 -21.891657 16.260841 47.91644 30.103731 44.04052 12.411362 -53.698067 -16.604069 22.704 -89.394264 65.138725 32.25929 -53.203697 34.47849 -2.0794935 13.195376 -44.409184 63.174103 94.96084 22.846605 28.080004 -10.642351 56.037685 57.345592 -34.082577 2.6543217 16.491669 14.455639 96.50123 -27.708374 -34.67043 67.781105 -52.832367 11.734034 44.997036 16.726515 -38.496143 13.164291 -5.753621 34.325916 74.42115 42.67725 81.078186 -18.581587 -75.235245 6.2602015 -33.61827 -2.7113085 26.846272 -10.078554 123.60527 31.00087 -37.91335 0.38034213 35.75739 45.37066 34.13085 -15.783514 -11.795535 8.006776 52.944046 45.909363 -10.693343 -2.297051 -47.210133 11.53382 -44.195538 -1.9699006 8.9798 -15.373154 17.366232 -39.106293 9.802385 -9.1871395 27.986103 22.93877 8.601196 29.049664 5.471646 33.988007 3.4168577 4.028233 8.177933 8.54392 1.7843622 -6.1119056 23.50373 55.221542 25.599667 -6.759894 -16.325584 -0.25752777 -5.8274565 35.460487 10.758501 -12.543996 -37.35056 -19.37974 -25.330124 36.983208 -8.377051 2.0078316 22.419165 -31.209457 -11.346442 -9.685534 0.8285584 38.24796 -15.663582 -43.320343 -44.873363 6.8673744 24.817022 14.902764 3.623995 10.278561 17.239445 7.470276 -11.991999 4.9179916 55.24648 -1.1216809 -58.232353 -27.346163 -17.242153 -13.773504 -4.702428 -5.873382 39.85129 10.877925 5.3873024 -35.074432 -7.5013866 -8.725379 11.293587 15.1806965 -26.00645 23.568626 31.793842 42.933617 -2.4239535 -66.66471 -33.438385 14.975181 -34.227337 -23.760202 12.7406225 -2.9218223 10.410834 -21.728304 32.779533 17.414677 34.731785 -4.5801325 2.017537 7.225756 4.130131 -1.2168838 66.46786 65.724915 -2.7554927 -30.711008 31.719122 26.89537 9.8435 -19.16805 4.325481 -1.7029288 40.94892 -36.96401 -25.761436 -22.830502 51.04241 14.950082 13.620774 -22.598267 75.98897 -3.2089448 23.720734 -55.647858 -10.552649 -17.816835 31.614664 18.167435	Alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man is an oligosaccharide that is a branched dodecasaccharide consisting of a block of six arabinofuranose residues linked to a block of six mannopyranose residues as shown in the structure.
9548017	5.924748 22.363382 2.183998 -5.8466735 7.3759875 -25.154383 -3.7701452 14.595371 4.67548 13.048349 13.377469 -12.344115 -0.73320216 11.11528 7.110431 -7.7590027 8.384959 -1.0922215 -32.168427 16.158644 -19.204245 -17.085846 -18.705492 -15.626214 -15.816828 5.3557158 3.6037428 16.715658 -6.6535864 -13.794685 -1.0664117 1.9781586 4.970233 15.612409 17.311193 8.113141 5.4693794 16.108824 -0.20366928 2.184337 -12.985854 3.689562 -3.5957985 -6.8892245 -17.871866 -0.2193831 10.522258 -2.344442 -2.3172429 7.498455 19.989729 -0.64054555 12.231822 10.098927 16.236113 -3.7077634 2.0861757 -2.3417308 -9.30272 -13.223971 4.3042727 -10.632939 11.889891 15.539365 -7.3820457 0.3096179 4.4253807 2.2628312 3.4054546 5.1976438 0.7829782 10.436233 -21.190413 7.6524386 -1.2733737 1.6611857 -19.74012 8.866742 7.0683813 7.7843533 -6.136786 -9.93304 -0.3047706 8.050804 0.93605036 -2.5218446 12.081942 6.0196476 16.439838 -9.334516 -6.6851864 -5.1060557 5.423106 5.8080187 -6.397031 -0.14058308 14.035221 -3.0062037 3.5216382 2.0081382 8.948333 5.61513 -11.9541445 -2.6436944 1.8076706 -3.517788 0.59697473 -1.5851209 6.79125 20.67109 -17.24742 -6.6881585 -12.369702 -3.1496813 13.911075 -4.127931 -1.0849153 1.799092 10.569911 13.460296 15.748513 -3.5298157 -25.182938 -0.061989725 12.822355 -20.9752 29.203367 13.610098 -3.5348976 20.085377 12.600013 2.2384048 -19.269796 19.754671 27.504585 0.82992375 6.0535874 -1.766206 23.777224 17.380802 -1.9138432 -4.972466 4.7234406 16.416397 28.298685 -21.791426 -6.6197143 25.0285 -25.003626 4.923466 18.887543 -2.0440729 -23.863113 4.3058195 -7.934153 4.4613905 19.62155 18.756704 21.404669 -15.245013 -11.724654 0.108874366 -24.052132 -8.95485 7.4633746 -12.321187 32.4098 11.1279125 -14.4429035 -4.925116 5.236095 8.721228 15.345078 -6.1180696 3.3159945 -7.6406903 23.300331 8.641668 -2.1703587 -1.7235218 4.2410555 -2.9331417 -7.0941043 -3.3658733 15.756327 1.4853879 -3.5841098 -3.7768462 0.72769815 -3.949873 18.8324 8.15379 4.864368 -5.685633 -6.60432 5.7560463 3.5061374 -4.804103 -4.4505057 -2.9720855 -6.0977535 -13.965299 12.753661 16.081455 2.5308006 4.820931 2.8307178 -4.412674 13.82614 14.013446 5.6961775 7.1177754 0.28437948 6.3658595 2.9488742 13.510845 -5.9753366 9.822889 10.641012 -2.2105296 -1.8120847 -11.679043 -8.572236 5.9409776 -15.863219 -10.708174 -3.0915997 1.6631479 2.7754645 -4.4886613 0.69949585 14.60894 -5.6889725 -5.0284314 -1.7895124 2.2345035 14.049786 -3.6315453 -1.8440981 -5.122059 6.810726 -1.5119361 -3.0043793 -4.5073366 10.704656 -3.1462982 2.320275 -8.522658 -4.1565084 -1.0430347 13.779761 10.475463 6.249887 -0.70906305 -4.58496 8.744614 4.917015 -19.865969 -3.3939085 -3.9504454 -4.6552277 -9.170265 -6.4989853 -0.73999685 4.285934 -5.1124077 8.215631 4.9173923 7.630536 -4.1360946 0.76839113 6.96235 13.910892 -0.6617657 24.09558 1.8573163 -2.1672597 -11.1614485 -2.407799 2.6186652 0.8948601 -7.9808064 -8.472819 2.8651583 11.031096 -11.57463 1.828766 -5.8642364 8.13045 -6.919169 13.837797 -5.0110765 15.217285 -5.9540854 2.0715864 -17.944023 -2.9692285 9.638167 6.4983015 6.2657785	Thiophene-2-carbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of thiophene-2-carboxylic acid. It derives from a thiophene-2-carboxylic acid and a coenzyme A. It is a conjugate acid of a thiophene-2-carbonyl-CoA(4-).
126455859	2.56877 7.1860843 -4.0443625 -0.9101442 -4.07003 -4.905171 -7.9647264 0.49278253 4.400632 6.02993 4.780651 -3.718186 -2.7966948 13.575868 0.5622507 -0.21973102 10.509922 -0.14237289 -9.026953 4.081884 -2.926951 -9.573819 -11.362366 0.33933848 -6.4675446 -1.4164298 -2.0757217 11.160493 1.2049985 -3.0206978 2.968271 -4.1356254 -0.8253389 4.6369033 8.952053 -0.89108473 0.11591762 4.446729 -4.775681 -3.4679565 -5.1096478 2.9925146 9.625415 -1.9981185 -0.47166783 -8.406168 2.7300937 -3.991993 -1.1793311 1.5568956 8.464018 -5.3078065 6.619569 1.2223848 1.750563 5.4666834 -3.0973842 3.9657447 -1.7297378 0.98734224 6.4283876 -4.353961 -6.1372223 10.906417 -0.30410856 0.22358035 5.099541 4.7136235 2.234291 -0.5382753 -3.3904994 -1.4277741 -2.5337882 -0.8364431 4.1981955 -3.2309356 -4.4570036 11.6887245 6.542497 5.838757 -3.5961385 -1.2702304 3.599393 7.2038984 0.04393313 -6.191416 5.1388736 -4.83678 13.742964 -5.356191 -1.5235798 0.6735556 -3.1962838 0.1306646 -9.100046 2.8955536 2.0386176 2.1463609 -1.5502397 -1.3943872 3.4351406 -8.473671 -9.773231 -0.096699 5.6625104 5.6208644 -2.5493677 -6.4568663 -2.1739278 3.8193455 -5.4316688 2.7620733 3.386103 -1.5109345 8.397018 -4.406324 -4.256062 -2.9387586 8.330753 4.938133 1.8330121 1.7821835 -3.977414 -2.0853229 7.3630114 -11.334961 9.521213 1.6255401 -2.781663 7.7400846 0.49070185 0.805995 -8.881605 2.8155217 13.460223 4.637251 6.1919184 2.626037 5.9307942 7.6691675 -0.40807465 -1.4241397 -0.5694493 3.2893157 1.6669767 -2.6151526 -3.6259484 6.4569383 -7.5589743 -3.340366 -1.0504273 -1.9154663 -9.409527 2.9837782 4.099935 -2.6910043 5.4012556 2.864699 2.5606391 -4.524312 -5.425035 3.51931 -4.6401124 -3.225644 -4.812567 -1.1997619 11.849582 3.224278 -7.40171 -5.0382576 0.9405834 4.2994566 4.351164 -0.09448552 -3.8548007 -2.7598803 -0.14368859 5.5337076 0.9883082 6.7052436 -4.3814635 5.3032303 -8.289643 -4.7277765 1.9401898 -2.5366073 -5.7333055 3.5628407 4.106208 0.9398565 7.196455 3.5877962 1.6692683 -0.59404194 -0.4971134 -1.2882555 6.661912 -1.603327 2.0802808 5.4514894 1.8808073 -3.986438 3.263565 10.688541 3.8060358 2.7665298 2.7976944 -3.2014697 4.1669526 5.1000357 1.973815 -1.2474986 -1.8144866 -7.034602 -0.50661594 2.1653833 1.9273566 -3.5275693 -1.5489599 0.7510466 4.109214 -6.2917614 -2.2428224 -0.40082452 -1.954321 -8.023618 -0.17770444 -3.1616442 1.846519 0.96848136 1.4503292 0.46784157 8.870448 -1.7256463 2.3578777 2.924677 0.9003128 0.7170223 -2.3995824 -6.303276 -4.026887 -6.6395035 -9.015713 1.2991543 -1.7454922 -3.3438213 3.7370057 3.601342 -3.7783077 -7.6182384 5.400982 4.9682136 -0.43133518 2.7498 0.36231437 4.9421177 6.8024883 -4.6675844 -0.05726602 -1.5217508 -6.179585 -0.46613997 -3.7456355 -1.4228579 -7.491487 -4.013099 -0.018305242 -0.85162735 4.054462 1.3834059 0.51262283 -3.224683 0.14171863 8.224975 6.078893 -3.760831 0.20763923 3.2277536 -3.7938352 -4.3722534 -14.672872 -3.45931 -4.9502554 5.7199354 1.1113062 -6.481232 -10.083189 -1.8173538 6.710253 2.3298728 2.1671245 -0.5929788 12.426699 2.1251965 1.0011295 -11.821295 3.58208 -4.6638207 -0.8366367 8.238109	Senecivernine N-oxide is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a pyrrolizine alkaloid, a tertiary amine oxide, a tertiary alcohol, a macrocyclic lactone, an olefinic compound and an organic heterotricyclic compound. It derives from a Senecivernine.
86289686	0.12425794 0.8093923 0.89899737 -2.119455 -2.8367777 -3.2437882 0.2001244 0.9951543 -0.716952 1.140815 2.7415 -1.6685356 0.39563838 -1.8451765 -1.1570742 -1.7241883 -1.9710906 -0.48643535 -1.8983604 0.37904087 -3.1249883 -2.9841814 -2.1962538 -2.2436182 -1.0855057 0.7163775 1.317887 1.1902661 -0.21180162 -2.6307468 -0.7945892 -3.1868396 0.067679 1.6769214 1.6424313 1.016819 -0.09331203 1.1782918 1.2742482 3.222208 -1.1336782 -0.9586525 0.056111135 -0.44781238 -1.5694977 1.1396335 0.6711447 0.4312776 -1.6504103 1.5848002 4.011736 -0.4318099 1.1010548 1.8218428 2.0815122 0.2039596 1.3139501 -0.8779513 -0.96835667 -0.08144635 0.2685437 -0.3463131 0.69432217 1.3442837 -2.5593307 1.9634438 1.8354706 -0.44328043 1.1234651 -0.026774988 1.0420909 2.2056265 -2.4779274 -1.014941 -2.0707705 -0.45128378 -2.4430778 -0.7579261 -0.30795044 2.035729 -2.0250664 -2.1698687 -0.65633595 1.3876654 1.487603 -2.02438 0.080456525 1.5799087 -0.09000812 1.767949 -0.7620865 0.26420194 -0.6744617 1.3262976 -2.041809 1.3810259 1.4863653 -0.6913481 -1.6056381 -1.1774108 1.5032926 -0.47581193 -1.4222258 -1.6765008 -1.0857172 -1.1146984 -0.68142605 -1.146097 -0.4745931 0.8751184 -0.5174757 -1.5776505 -1.6910695 0.6456203 1.6847299 -0.24737126 1.0226139 0.5013155 1.7460798 0.94114614 1.1282346 -0.4878679 -1.2025981 -0.8129593 -0.30316603 -1.9090466 3.0678582 3.3733788 0.21487315 -0.14771865 2.4628608 0.36399087 -3.1266258 1.4298476 1.4923823 0.5547471 0.59143955 -0.4853704 4.6592164 0.11567849 -0.2898804 -0.4074853 0.24202028 3.0727634 3.205951 -3.1672618 0.17031167 1.7474593 -0.05394487 0.42223132 -0.42777002 0.7884558 -3.1599085 -0.49768412 1.6703622 -0.0654832 2.5853763 0.96434575 1.2634592 -0.4121582 -2.9870396 1.2506672 -0.06779216 -2.3949444 -0.04326661 -3.611309 2.4635177 1.5611075 -3.2953317 1.6178977 -0.037721977 2.3016253 0.3851512 0.2802136 0.48511076 -1.1939462 3.0727363 2.657927 -0.55103314 -3.7303672 2.2268813 0.34854558 -2.3717182 1.0351374 0.099751 -0.3735582 -2.6336303 1.1998227 0.9192548 1.384756 2.695364 3.726552 1.0894742 -1.0020792 -1.7450619 0.46460706 1.3511901 0.9942642 0.71327335 -0.09792522 -2.525521 0.23314328 0.8397258 2.2176757 -0.69857424 -0.40132666 1.6205988 0.4447688 1.3230705 1.9035221 -0.17593506 -0.63744676 -0.17092708 -0.1713244 1.8056134 0.6250295 -2.2158525 -0.32839397 1.2148383 1.2692504 0.83967525 1.8144498 -1.5134058 0.83300817 -3.077999 0.1757094 -0.35829085 0.27573413 -2.384951 1.9855374 -0.093082085 2.3900893 -2.0120525 -0.8444096 2.0662248 -0.27447355 0.8721242 -0.7264382 -0.30777675 0.43562824 1.7769563 0.77766883 -0.73787755 -0.7677839 0.27494496 -2.0115507 -0.64139354 1.6185889 -2.6098714 0.42691582 1.9676597 0.9266999 0.22899595 1.758286 -0.5748757 0.19727612 1.0583179 -1.9663398 1.4825958 -0.3821153 0.6803332 -1.3622382 0.17532992 -0.52824956 -0.13061762 1.3446311 0.9241564 0.4934817 3.001053 -1.1508502 -1.0602971 0.40443417 1.5851022 2.6980977 2.3535566 -1.2204655 0.93040377 0.20120972 -1.4453429 -0.84011453 -1.6765125 0.16535297 -1.6328939 -0.34051794 2.3906946 -0.76399744 -0.42872366 0.90170515 1.2599511 0.25487244 4.7486296 0.3936948 1.5212749 -2.398023 -0.58134353 -2.5620842 -0.71577704 -0.096586175 2.4659996 0.5556255	L-2-amino-3-oxobutanoic acid zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-2-amino-3-oxobutanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a L-2-amino-3-oxobutanoate. It is a tautomer of a L-2-amino-3-oxobutanoic acid.
108052	7.4579625 6.3147216 0.46461675 -3.8398187 -3.4918365 -3.6321452 -5.3522882 -1.0757352 0.5885923 6.6639504 7.8082867 -5.358069 -2.4543223 9.748894 2.6603804 0.5295916 12.0446 -0.7909568 -8.120598 5.768328 -3.5347257 -8.188422 -8.785666 -0.43373737 -6.759289 1.9047668 -0.67592835 12.485459 -0.6761528 -4.185861 2.164787 0.9757404 -0.19095504 5.368825 9.550975 -1.2572831 -1.3012793 5.961011 -3.7063186 -0.6686371 -6.189452 2.7821503 11.862947 -2.0502536 0.6279231 -1.8005162 2.633914 -1.637257 -4.317728 3.7762816 5.586954 -4.994041 3.1497736 0.45938623 0.4372119 8.232873 -2.9617352 6.4810696 -2.8553615 -0.3128665 5.2133617 -5.9274416 -3.5275452 11.878984 -2.582418 -2.5811913 1.0714643 2.8306134 2.012891 -2.566469 -5.6934295 0.8543679 -3.1896617 -0.77734756 4.194673 -3.8493989 -1.4367297 12.558667 4.5272875 4.665572 -2.7580416 -2.6609962 0.056058362 6.701379 2.067655 -5.592116 3.239761 -4.780808 11.807435 -4.396862 5.1122723 -2.3246455 -5.3879757 1.2516371 -2.283694 4.557874 -1.5869253 2.6159768 -4.9596367 -1.1282818 0.84195817 -8.717969 -7.517582 0.49766663 7.5382776 4.960595 -4.8804345 -8.310002 -2.8298807 6.8921537 -6.338742 4.044065 4.7188034 -0.7641796 10.019187 -6.140777 -1.1078186 -2.3483424 4.838779 8.102407 1.808756 3.7523642 -5.833663 -1.5291383 8.732166 -10.22425 6.3775115 3.8774605 -2.5440888 6.4271917 0.3868486 1.1614605 -9.234655 2.9734032 9.556029 4.2318435 4.658997 0.54069287 6.969648 6.381213 -4.6822634 0.58605665 2.0199215 4.569022 1.4915047 -4.318067 -6.1981306 5.656777 -3.8344846 0.22501266 -2.2523758 0.3214282 -6.388656 2.3031902 3.0919797 -0.17517804 4.845679 4.0799522 4.8497095 -4.523736 -4.8697186 0.46723786 -5.639808 -2.7017517 -7.9323225 -0.4735143 10.719575 1.8470447 -4.7417183 -3.9584332 -0.6337668 3.3499708 2.3593278 -1.7338957 -3.4134898 -1.842296 -0.44823924 5.2304096 -2.9336178 3.449662 -3.4831405 2.9050453 -8.021518 0.30617276 4.5387497 -0.017297715 -2.1474545 0.38104156 0.97296655 1.1634612 6.592456 3.0453246 2.8570929 -4.7091074 1.2062292 1.1685292 7.054727 -1.4341135 1.2895223 3.4591267 3.6149273 0.60904056 4.1835446 7.4300513 5.3159657 2.9314733 3.1692142 0.0696979 2.8747315 6.287675 0.11943282 -0.49825206 -4.676184 -6.989502 3.6620848 1.8326929 0.82586825 -3.1351771 -0.5986709 2.3960395 4.7991567 -6.8454437 -3.3253455 -0.87663347 0.10323726 -7.10794 -0.7687821 0.66861916 1.8852677 4.435759 -0.40238875 -0.55277 5.311122 -0.27469274 -0.41979015 2.1483703 0.52856076 1.9774759 -1.8414906 -8.190464 -3.7499275 -4.0571575 -6.1692142 2.4674659 -4.758267 -2.1134791 -1.0951428 4.520125 -3.3635662 -2.987243 2.1539645 1.6423209 -0.4436839 1.6094495 0.030235045 5.8473544 3.8258238 -5.024013 1.2851201 -1.5772727 -7.5070696 -0.16736023 -4.0243134 1.2650027 -5.7004967 -5.2464795 0.3865413 -1.2319053 4.1688967 0.24266753 0.29937476 -1.6811699 -3.689564 8.482776 8.312991 -0.51142067 -1.1560947 1.476668 -3.1085823 -4.769316 -10.424805 -5.363735 -1.8870056 2.9584963 0.2154491 -7.599224 -8.8011675 -1.3588499 10.200793 4.015054 2.6629632 -2.2679882 13.252071 3.2172227 -1.9187853 -10.485571 2.354904 -3.912473 2.055746 7.1755757	Cafestol is an organic heteropentacyclic compound and furan diterpenoid with formula C20H28O3 obtained from the unsaponifiable fraction of coffee oil (a lipid fraction obtained from coffee beans by organic solvent extraction). It has a role as a plant metabolite, an apoptosis inducer, a hypoglycemic agent, an angiogenesis inhibitor, an antineoplastic agent, an antioxidant and an anti-inflammatory agent. It is an organic heteropentacyclic compound, a tertiary alcohol, a diterpenoid, a member of furans and a primary alcohol.
11730919	4.3884344 6.109375 -4.470295 -1.0512704 -7.794039 -7.336576 -9.531826 0.32217893 7.262459 11.288945 8.796819 -7.034939 -1.825622 14.483795 4.995852 -1.6181078 15.721582 -0.52279305 -15.929738 4.9722075 -3.5227098 -19.710024 -13.873472 3.0548291 -9.168163 0.73979604 -0.7088611 16.373636 0.36655965 -11.334631 3.4724188 -3.5996118 -0.14496376 9.483949 12.69784 0.5678355 -0.9217897 6.847406 -7.303564 -3.1505005 -6.30751 6.7258387 18.206392 -6.1826944 -0.73088396 -7.5169 2.5748723 -2.6949828 -4.5427837 4.762612 12.2902355 -7.7069526 10.549693 1.2657259 0.55237955 12.26826 -4.3997474 6.141588 -1.5351495 -0.6868072 12.830859 -8.538106 -8.392842 16.448786 -5.771135 -5.429596 9.246862 9.840843 2.700538 -1.7197074 -8.139346 -0.76814294 -8.346282 -0.37671208 7.300727 -5.2351775 -2.7785206 15.078924 6.997938 9.348946 -2.063013 -2.978806 3.6372874 11.40544 1.598444 -9.054785 6.2457147 -6.9510946 15.463761 -7.1411257 5.3591886 -0.6023266 -4.4911766 0.32879603 -6.849867 6.9665008 2.5331826 4.1557574 -7.84749 -4.9321656 -0.95018715 -13.634152 -12.508219 0.42603293 13.578863 7.0225253 -3.739278 -12.343404 -5.7321696 7.99857 -11.009402 3.8549433 3.8058257 -2.2969124 14.016367 -3.7689009 -1.7543973 -3.9591846 9.42129 10.494657 3.8746676 1.3979557 -7.4126873 -3.4138403 13.6538725 -16.480196 12.995251 5.262922 -4.8760185 12.319621 3.1038356 3.8055153 -11.84845 4.1097846 18.451494 6.100196 7.1419053 3.767562 8.92139 13.438483 -1.5530286 -1.58471 -0.6842338 5.839657 4.0043383 -6.9009833 -7.7496777 4.8549156 -7.601569 -6.442182 -2.0024571 -3.4780562 -12.900188 3.5356581 4.426649 -2.979123 9.289879 4.1436462 5.1431117 -7.2817287 -5.7483916 2.7528281 -7.440475 -4.5790854 -7.4999175 -1.4333534 16.726816 5.5662694 -14.573349 -9.425962 1.5190164 8.234067 5.1353445 -1.2801114 -5.163572 -4.860167 0.60273635 7.784451 -0.99850655 7.9577217 -7.3460464 5.654263 -14.794742 -4.0029325 5.244133 0.40385866 -9.353291 6.7676864 4.7309217 0.57482696 8.855432 4.727493 3.0323753 -3.100903 4.6550913 -0.06733068 13.299613 -0.753167 2.2588146 5.142066 1.4895953 -4.0603576 3.7728777 14.365749 4.6221647 5.7314463 8.436195 -5.4595065 5.2882843 6.143659 2.114392 0.6402101 -3.8882785 -10.887089 3.7670145 2.5316002 0.79283565 -0.8310743 -2.6048357 1.0120585 7.0066953 -13.901953 -5.96341 0.14970306 -1.152934 -11.731903 -0.41547415 0.41438615 3.6309001 4.280615 1.929977 3.866677 8.629589 -2.62009 1.1631613 2.6200306 2.5790985 0.8697172 -3.9417486 -14.651285 -6.2778497 -4.3524256 -12.260411 3.521912 -4.992507 -5.9934635 0.577212 5.220664 -7.5504003 -10.83512 6.941854 3.4932127 -4.3895993 4.0526648 -0.83597106 9.725198 7.828236 -5.1151195 2.0021493 -0.3538241 -9.856317 -1.6933823 -6.3965034 2.5209422 -7.6401196 -8.398276 2.0714958 -2.4629965 5.347482 -0.7330705 4.2340064 -4.212136 -6.3151875 12.578621 11.224037 -1.8218639 0.9178405 7.0451183 -3.8536236 -5.8263946 -16.908508 -4.6834273 -1.2430354 8.944811 3.545634 -9.135188 -16.797274 1.8095725 13.823747 6.584508 4.6714635 -2.5986788 20.721191 4.15576 -4.8409214 -16.565731 7.5245957 -6.17869 1.7187637 11.144825	Physalin B is a physalin with antimalarial, antitumour and antimicrobial activities isolated from Physalis angulata. It has a role as an antimalarial, an antineoplastic agent and an antimicrobial agent. It is an enone, a lactone, an organic heteroheptacyclic compound and a physalin.
16069994	-5.3410025 4.793817 -8.304916 -6.53453 1.0843183 -12.931863 -6.883294 7.505654 -1.0905378 4.87148 11.568435 -11.168703 0.42745277 8.985978 6.5646544 1.2876366 11.276226 1.0447094 -22.08553 10.69218 -7.8935895 -17.003517 -5.9797664 -12.873487 2.055936 -4.286624 1.7439309 17.222897 -1.4610505 -7.8298516 4.307619 -9.431993 8.080839 11.080066 4.913552 10.040758 2.2846014 5.4923334 -1.4440937 1.4269 -10.06141 5.691508 2.754169 -5.3954215 -3.6269424 -7.5171123 14.552934 -4.893842 -3.0533516 15.229336 15.226388 0.8108053 8.81737 10.241817 -1.4769495 1.2007046 -9.732597 -1.9793596 -6.6068625 -2.0092838 0.8436478 -6.3455067 0.2888292 5.8667226 -4.807571 2.2646034 9.445702 6.072553 -1.0129619 6.9156823 1.26312 -0.4270828 -7.85969 1.2801293 -3.4827104 -7.1434264 -16.280762 17.072653 15.177935 12.264 -4.718858 -11.654521 0.5435343 4.7629633 0.26276118 -7.5419574 1.1595845 -5.784766 21.198175 -5.8721066 -3.2736077 -7.945047 -3.6205285 5.829111 -8.221016 4.259681 4.502755 -1.5541471 -11.374138 -2.8811963 3.7358527 -11.255118 -20.145351 -9.067313 16.638815 0.93658495 -5.1390996 -7.957439 2.0279772 2.4568696 -9.200014 -5.964555 -6.970201 0.31898868 15.766064 -8.263631 1.6433157 1.8018776 5.854486 11.8196125 4.497996 -1.5939742 -11.355783 -5.7690415 17.809507 -14.472355 15.060796 13.958874 -6.5502334 6.107297 7.1995735 5.1938634 -19.6878 7.922032 18.116089 7.256356 0.80275726 -10.105564 10.630201 13.31951 0.64098907 -5.9950814 -4.501066 11.317662 15.496986 -12.004192 -2.7836492 7.701127 -15.014685 -3.7528107 13.202794 -5.848119 -23.651646 6.2022867 -2.8272722 -0.13737759 16.821192 0.005485639 1.6205227 -14.4796915 -12.529529 -2.8420765 -9.595788 -4.40144 11.553462 -10.194386 28.69749 11.368714 -11.3064575 -14.652032 -1.8202882 2.2459607 17.078728 -2.6150088 -0.23978975 -4.940634 10.196989 7.496982 -10.059746 4.285479 7.250116 -4.076239 -17.477507 -1.9219239 6.4583354 -1.3880218 -6.2873645 3.1018004 0.94532186 3.9268205 12.627262 -2.355282 2.9785488 0.5366804 -13.853448 0.18609495 10.131102 -0.026096702 -0.7031903 -1.3841758 -4.7785745 -17.085623 4.5271287 15.361448 -0.7303418 -1.2165027 5.235997 -3.5878603 9.6694355 5.751716 1.7849197 5.476127 3.047375 -2.2818217 8.251267 4.829826 -6.5368547 -0.6923061 -3.7431116 -5.4267006 6.751901 -10.459028 -14.603493 0.5810825 -13.528866 -3.805154 8.905498 -0.22471002 -3.2951634 -6.3627877 3.6398723 10.316948 0.96622115 1.498653 -4.830513 4.487803 -5.7222667 1.5004003 -1.4719989 -5.488384 0.68770134 -11.38864 -10.743807 0.40729856 5.9580016 -6.7069144 6.914135 0.95122695 -9.591534 2.781714 10.837382 12.110775 3.165661 4.804306 -12.47255 1.0467525 8.650486 -14.24361 2.053188 -8.308994 -2.1127768 -11.983865 -8.479509 3.2703068 -11.644536 -4.1522646 -1.229901 7.241074 8.363033 9.604442 7.495007 -5.422617 4.6095014 16.58151 17.427977 -8.563241 4.5523343 7.447489 -1.4753718 0.85127616 -20.34972 -11.131312 -7.114779 14.590257 11.688537 -12.415186 3.014955 -2.5481343 11.498282 -0.6099254 7.91656 -5.662383 16.036587 -4.215864 2.5253916 -18.40196 5.660147 -5.2993717 2.6160254 11.036949	Ferrienterobactin(3-) is an iron coordination entity and an organic anion. It has a role as an Escherichia coli metabolite. It contains an enterobactin(6-). It is a conjugate base of a ferrienterobactin.
45266685	0.33792132 8.5085535 1.284933 -3.7245176 -3.058319 -9.80029 -2.8301637 3.7348537 -1.1720762 2.9102538 7.500239 -5.573969 -2.0528054 2.4090037 0.036792845 -2.6321223 -0.24081825 -1.2160808 -10.86578 3.9762 -7.5871916 -7.010907 -4.3633246 -3.881041 -5.6154227 2.0787075 2.6169484 4.431013 -2.8434598 -7.1160803 0.14219375 -4.052465 -1.2425058 4.675601 6.7997546 5.596266 0.119417 4.2181897 -2.5282705 2.8166404 -3.7036858 -0.34732354 -2.5084438 -2.983259 -4.554135 2.9529173 2.277908 1.5948218 -3.3254364 3.6092272 8.177533 0.4146303 3.9758666 2.9204466 6.073454 -0.5911391 1.630268 1.8773122 -3.7491155 -3.0374422 2.007626 -5.037284 5.2610707 4.7020392 -2.1038172 2.4861836 5.1826696 0.40073285 0.912153 -1.1912631 2.042124 5.438698 -6.479474 0.6137885 -3.842201 0.41006818 -6.78499 1.233288 1.8344493 4.247354 -4.945076 -5.3366675 -0.9157467 1.6674423 1.9004729 -4.7565465 4.723727 3.797103 6.6610456 0.79465854 -1.714699 -1.8891534 0.6724335 1.3752503 -0.98667437 4.184884 4.247539 -0.01771418 -0.78592074 0.57741034 5.806907 1.6680315 -4.5437164 -4.6969333 -1.7557503 -4.626027 -3.8949914 2.0477662 1.9517566 2.5891004 -5.335343 -4.820448 -4.9166193 0.36069673 5.1099043 -0.6089617 -2.8122742 1.7323427 3.7535195 4.0957427 4.8749347 1.6529696 -7.8971114 -0.003141582 3.106725 -5.846112 8.133087 9.25892 -2.203213 3.204369 4.3986993 3.560256 -6.3326063 4.863918 6.459228 -2.3362436 1.2626182 -1.7786741 10.672904 1.5569657 -0.94653904 -2.1552534 -0.5329257 5.486717 8.25593 -8.897052 0.52700007 6.360054 -3.2391734 -0.39043725 2.0163167 0.8505531 -8.829957 0.6272569 2.8021095 1.4160807 5.1059937 5.2087417 6.953138 -2.2085955 -5.9083104 2.3863933 -3.4934955 -4.0575013 3.2405245 -2.0281565 7.3989296 0.68984705 -4.9645596 2.0129268 1.6309791 7.93584 2.8487787 -2.5308936 -3.2931805 -1.0246656 10.321403 7.66284 -0.5355444 -7.964093 -1.7465129 0.06319215 -5.4320717 1.721287 1.6926715 -0.030737482 0.31942093 -0.336461 4.4732203 2.6411543 3.260878 6.858196 2.502566 -2.0078104 -0.6572847 1.662569 3.4046655 1.2306821 -1.6414015 -1.5019042 -4.281138 0.10950252 3.8449483 4.2205973 3.6633773 1.4875747 0.056211114 1.8179251 4.781444 2.5700898 2.9218488 -1.6100283 -0.56711084 0.5193818 -2.0121553 2.0250807 -1.1350925 1.3597089 6.215483 -0.46756446 -2.3992913 0.96479404 -1.7150226 3.1300757 -4.7037196 -1.2751406 -2.08304 1.9498115 -4.9861565 4.2239428 -1.1637044 3.546882 -2.407303 0.13050377 3.963379 -3.4444466 3.0620549 -2.2532399 -3.5708284 -2.9449036 1.3885168 0.6166687 1.8792117 -4.1326094 7.186504 1.2038039 -2.7877762 0.034919642 -0.62751216 3.047533 4.1255054 1.7764143 2.1022232 4.0970993 -0.21624409 -0.9285588 2.3226051 -3.4656076 -0.355943 2.1072295 2.9369419 -2.561041 -0.029154748 -2.2020352 1.2834785 0.67667305 2.003341 1.3208346 5.5345573 -3.9557214 1.1970892 -0.0028730705 -0.77016604 -1.207909 7.3886156 5.7289486 0.31100333 -4.415085 1.6505467 2.3580792 -0.4743206 -0.18366367 -1.7201403 2.2421603 8.228666 -2.4303837 -1.2340583 0.12049833 4.4788747 2.1664891 5.9453344 -0.7391064 6.0676417 -6.914239 -0.91984046 -4.9520245 -5.0319014 2.3313162 4.477999 2.928812	N-acetyl-D-mannosamine 6-phosphate(2-) is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of N-acetyl-D-mannosamine 6-phosphate. It has a role as a human metabolite. It is a conjugate base of an aldehydo-N-acetyl-D-mannosamine 6-phosphate.
11963502	2.9353359 3.9042304 1.1189411 -7.8677735 2.332892 -4.8717895 -3.949524 6.4184484 -7.1252785 5.19948 6.3096313 -9.557538 2.285198 -4.233525 -2.2311072 -5.754573 -0.6467848 6.2714796 -10.255305 -1.5391603 -4.5114274 -2.9605126 0.34482622 -14.190028 -2.432329 9.104527 0.7648543 10.083114 -6.538971 -6.2225394 0.9540268 -5.5217085 -0.8554353 6.8798766 8.3753605 5.9358215 -6.431871 14.801563 -1.7105329 8.399792 -1.98399 -10.5240345 -0.97793335 -2.4020953 -11.883143 0.38140944 -3.546792 3.8618145 -1.4063616 6.660015 6.87796 4.514274 6.773928 6.6389823 3.9183908 -8.396368 1.2053528 -2.1429534 0.9491928 -4.3659277 -1.4026769 -11.270881 0.28680128 13.129134 6.4238024 1.0478767 -0.5441835 -0.8474872 3.4936297 -3.455864 0.7717108 -2.429113 -5.5782924 5.592958 -2.0741735 0.81366014 -0.42219347 6.3544407 2.459084 2.2824738 -7.2020535 -1.7723529 -0.28298074 9.158079 2.6691992 0.061853707 2.8716328 2.6694655 12.373277 -6.9525933 2.3500385 7.965858 6.87222 -1.7335497 -0.0877765 -2.0735455 0.9783591 -0.35105935 5.4409876 8.413184 5.820779 4.9431567 -5.7689047 -0.2765076 -9.344061 6.2862687 2.805893 1.4904118 4.9113903 9.657309 -4.9260483 6.9493947 -9.720282 -2.183344 1.2511071 -0.8115137 -1.200968 4.649938 6.747752 11.296437 13.1733265 3.6775053 -5.450852 0.1224757 4.5071464 -17.089102 7.592749 12.076093 1.1962118 7.3776374 13.611522 -9.0501995 -3.971526 4.541076 7.1484294 -3.9685144 5.117413 3.441096 14.636963 0.13760301 -7.1884656 0.8931672 1.1350415 5.35635 11.417291 -16.499643 -6.2940316 12.257145 -10.465021 0.69824165 2.5141962 -0.44331902 -7.6865125 3.0385756 -5.6607523 3.6070654 5.753502 11.213747 16.403477 -1.3313508 -11.558249 2.9841552 -5.4320116 -8.404498 9.126956 1.2572091 5.383058 11.3884735 -5.086689 7.702859 3.1501734 9.137777 -1.4079489 1.6688275 -2.0326374 -1.1525064 14.206486 5.0314536 -13.485706 -13.989121 1.5926477 1.8306557 -4.7911444 0.86661863 8.480772 5.209695 -3.1480238 -0.044393905 6.429291 10.387909 3.2641375 14.234435 -3.3240776 -1.2815456 -1.3396685 2.8605716 2.0600429 7.89581 6.8479195 2.424161 -7.4220476 -1.0797836 3.340434 3.1102855 1.5175052 -9.33583 1.3368275 0.1860615 0.7633757 0.30593723 -5.1379957 0.433831 6.487969 -11.286149 2.0587482 -2.5737228 -7.023239 -2.92132 9.384519 -4.136741 -3.55718 7.233033 -6.629164 5.0820465 -20.634209 3.6707108 -6.2176247 -1.596639 -8.036322 8.759053 0.062204845 1.7051563 -6.578041 -4.93379 0.91458076 1.9063592 13.288363 -0.80989814 -4.0757494 -0.0030294824 -1.6236664 -2.8788044 3.1784227 -2.2248087 1.8463334 3.9526515 3.1554358 -2.0729473 -4.3860435 10.069402 7.5776777 -2.1493542 -2.4852433 3.354393 2.2765737 -2.2777483 7.6839237 -8.365303 -7.9983487 -6.3971066 2.0022583 -6.9590373 -1.5277472 -4.4112024 6.250423 0.39803952 1.7075278 -6.5241265 9.146857 -3.2557762 -7.4076505 -4.2047153 1.7542156 3.0284655 -1.2116137 12.494112 -4.258049 -3.5063283 8.231394 -5.896067 -6.5496144 -0.5041506 -3.6512177 -3.5812893 9.003806 5.107974 1.8792636 -1.3334945 6.983121 6.349248 9.001575 2.421872 5.228636 0.54459846 4.255902 -6.7901497 7.6297026 0.38248396 3.8291657 6.129832	Nervonamide is a primary fatty amide resulting from the formal condensation of the carboxy group of (15Z)-tetracosenoic acid with ammonia. It derives from a (15Z)-tetracosenoic acid.
16122513	-0.5976175 3.2880073 0.09769562 -5.2058434 0.98220414 -6.1976094 -0.6447609 3.6387346 -2.3780775 0.8907759 2.240885 -5.919834 -1.3018895 -2.4589906 -2.9549782 -1.8237991 -1.3672941 -0.35777903 -7.0483527 2.737216 -4.7788296 -4.329524 -2.882878 -5.4945264 -1.4225957 2.6631494 1.3951529 1.5607725 -2.5661125 -4.620309 0.94937146 -2.5323274 0.9180956 4.1472006 2.995005 3.3726978 -2.8361137 4.933642 0.28919405 5.5848603 -1.760109 -1.5217447 -1.7469437 -0.49185127 -6.743886 0.6303574 -1.4912841 3.552499 -2.15931 5.238722 2.5989473 1.7346641 0.57536733 2.57268 3.025318 -1.2478647 3.0530636 0.8557672 -0.040642187 -3.1920583 -1.4972637 -3.438229 6.0436745 4.846108 -3.230758 3.0508916 3.0037332 2.0756056 -0.5854177 1.4385357 0.68959713 3.3219943 -4.45112 0.72846913 -3.1879525 -0.3913884 -2.4149544 1.4758534 0.7565086 4.159345 -6.4526725 -2.9469116 -1.317194 4.4917035 3.7006607 -2.331861 1.2133951 4.0994873 5.718836 -0.14626053 -0.56598616 0.91222185 -1.1682193 2.514593 -0.8505418 0.7482228 0.40532154 -0.74231756 -1.4767414 2.94204 2.933254 2.8113587 -2.8239822 -2.6954966 -1.079448 -1.7262425 -0.8092576 1.7069917 0.2876093 3.367673 -3.9045327 -1.6676784 -4.0832405 0.09804088 1.8735595 -2.467785 0.8912602 3.1419845 2.6455789 4.662188 2.8181493 1.0476518 -5.9734745 -0.62547153 1.4972631 -4.7935047 6.112544 7.0151443 -1.0615839 1.613998 6.868899 0.10280049 -3.0687122 4.897683 5.5146313 -1.0049688 -1.1717706 0.21495003 9.969758 -0.39245108 -1.9703463 -0.5382463 2.1343021 4.386746 7.8045464 -7.7307515 -3.5031784 6.4719896 -5.567262 1.3275716 3.1169982 0.17303823 -3.192316 2.0316525 -1.6387461 2.280382 6.8735795 4.275809 5.9447627 -1.5218911 -5.8839707 -0.13538405 -3.2395384 -4.282199 2.1695006 -3.9528718 8.433791 2.801997 -2.4518273 1.5630274 -0.06552804 3.7949839 1.8096311 -0.5888169 -0.7414615 -1.9008515 10.043914 5.940224 -7.7903357 -8.930589 2.8798094 -1.9831675 -4.35115 1.0390147 5.3013315 3.3255725 -0.29044014 -0.56216717 3.7548468 3.5823402 5.516511 5.6810727 1.019014 -2.84909 -2.3214312 2.1532788 1.1309147 3.130979 1.7984242 -1.4932703 -4.404525 -2.6353433 2.2231781 3.1012597 0.75923026 -2.4578376 2.081515 1.4926758 2.2634368 2.5748098 0.39205006 0.81562644 0.5332625 -1.9625031 1.1019853 2.0016906 -4.903285 -0.4320313 4.053242 -0.6097652 -0.874469 2.58533 -2.6959019 3.9824708 -8.456679 -0.39250693 -3.9713902 1.4963154 -4.5299363 3.7824118 -0.06317559 2.4711978 -5.230384 -1.8548652 1.0359281 1.8043107 4.7198496 0.25505215 -1.5552015 0.038587168 1.4237556 -0.3427457 0.40302527 -0.104074895 2.827526 -2.0746443 -0.7055732 -1.3224105 -2.4670832 2.456326 5.253418 1.9160635 -1.203692 2.710359 -1.0665672 -0.7620331 4.8109097 -5.597967 0.7170048 -0.0704236 0.42468464 -4.658195 -0.011469305 -0.6640297 3.1587605 -0.24858737 3.9909759 1.3474445 4.787163 -2.7884746 -2.670084 0.9531351 1.9625757 1.9730458 5.0910883 1.9984565 -1.5732305 -1.66275 -0.6032856 -0.98125494 -3.555044 -1.6131827 -0.119139716 0.13546574 6.1096234 -1.7727314 0.9556697 1.3329238 3.1867352 -0.26202613 7.1331077 -1.8812537 4.652676 -2.291363 -0.38000458 -6.0235577 1.1878352 0.14721537 3.3917477 3.0924556	Ser-Lys is a dipeptide composed of L-serine and L-lysine joined by a peptide linkage. It is a constituent of bacterial cell wall peptidoglycan type A11.14 and A3alpha. It has a role as a bacterial metabolite. It derives from a L-serine and a L-lysine.
50909266	-6.2248635 7.5649414 -0.4766091 -4.2461667 -2.1947312 -15.079992 -12.62825 -3.626165 -1.2229612 4.1020474 15.871967 -14.655214 0.33235532 22.209682 10.344557 4.4452653 6.1364927 -0.90476155 -23.933165 14.710739 -6.7127867 -7.641343 -1.3240917 -11.47514 -5.9679384 0.88659376 -3.0522227 19.166708 -1.1616813 -2.4642172 9.291551 -5.249144 7.345558 9.801955 5.225607 4.8063455 -1.1444175 5.958674 -3.2816956 -5.8525662 -6.438187 7.4053216 -2.975173 -9.509737 6.122957 -14.237927 12.912699 -9.019291 1.9049598 14.675651 11.519893 -6.3084702 7.393121 4.024817 2.7751956 3.3451498 -6.868147 0.15280475 -7.9965935 -3.7177625 -6.0585814 -6.6517615 -5.955707 12.564659 1.7716722 -9.555378 6.489896 1.7817541 2.7970977 2.2047095 0.7080233 2.84728 -0.45326865 4.5013156 -1.9765573 -5.3954544 -16.181124 20.029346 12.809778 10.997591 -2.5450346 -8.277263 -0.7341695 -1.7439977 2.7369561 -6.620422 -1.8252537 -6.12285 23.571115 -5.3936543 -3.9021788 -11.106171 1.4464978 0.86757976 1.652363 6.748966 4.250945 0.35055697 -3.9122663 -2.1917188 4.1684365 -13.460729 -14.158106 -6.795966 9.767563 5.9482656 -2.5044372 -11.74553 3.859266 3.8625777 -7.7495227 -5.312709 -6.532676 -1.658787 17.570318 -7.3065267 -0.7949798 0.86975694 4.8782496 5.797317 8.737734 2.5907571 -9.456653 -3.3928263 15.652331 -19.545784 13.267218 12.640662 -11.930365 4.7479005 2.7192383 2.3424506 -16.323435 3.8938208 16.83407 8.567152 0.060449257 -3.9682956 9.054725 11.256165 -7.850236 -1.1515998 -2.3978193 6.1349416 17.194735 -15.626954 -2.068898 4.401765 -11.21095 4.960464 10.649926 -3.3890722 -21.709679 5.5309024 -2.0965223 8.295747 14.210252 2.5938435 5.805662 -13.190511 -12.184882 -1.5647172 -4.422612 -5.987396 12.708846 -4.9517446 19.926706 11.155769 -6.853265 -5.6595044 3.1050432 4.8479276 10.151565 -4.959821 2.819559 -3.4482446 10.115051 8.08666 -10.33447 1.4904075 2.3643768 0.25890544 -15.339905 -5.01942 9.192567 -3.0265567 -4.0704756 1.0998603 3.3008277 3.2264087 4.411161 -1.8547853 3.6201696 -0.24553552 -6.9479775 1.4174592 5.9387636 -4.6912503 0.9949953 -1.9767354 6.037508 -6.0466514 7.7584777 9.403874 6.771744 -0.22465336 -4.8113017 -2.1951616 5.853201 6.2154603 -2.761314 3.381844 -2.4258308 -4.265822 2.9622228 5.7900686 0.49708164 8.2788 1.3300296 -6.0081425 9.177471 -15.583861 -9.380731 2.4287467 -11.818322 -6.214916 8.422216 -1.1597676 -0.9637574 -4.510958 7.1546884 15.277163 2.0556703 -3.0527732 -1.4691312 0.5861742 -4.391888 4.6651435 -5.132155 -3.85766 -0.038856536 -8.527563 -4.007497 -1.3257484 6.5560303 -1.0502979 3.0482235 -1.8562396 -4.549049 1.6375667 0.6320953 10.423539 7.931695 2.6478813 -6.339166 -0.36596015 3.005907 -13.307375 -0.51477456 -2.9372008 -5.742714 -8.095296 -4.959132 5.631098 -9.684595 -1.751676 -4.0152783 1.549913 2.097437 6.510795 4.51391 -8.133473 -1.3543534 10.573418 21.994596 -1.7113869 8.693502 5.2853947 5.473611 1.7001522 -16.760033 -11.320557 -12.48434 13.818724 13.558806 -10.261167 2.6323657 -2.6363194 13.0044985 -0.07274592 1.2368896 -0.53242654 18.665169 -8.555006 5.0299573 -11.528054 -1.8666575 -6.0799484 3.8202972 10.550068	Buddlenol E is a lignan isolated from the seeds of Euryale ferox. It has a role as a plant metabolite and an antioxidant. It is a lignan and a member of guaiacols.
45266784	-3.4518697 4.1830473 1.7351527 -2.1891112 -2.0331683 -13.840879 0.6162964 -3.425226 7.562697 3.2398674 3.440196 -4.2129993 -6.6971517 9.078226 4.1993356 -0.47733685 6.2754526 -6.87066 -20.641264 9.690076 -5.85842 -13.973233 -7.158965 -2.407169 -8.661609 0.96130794 0.16491377 8.459624 0.99241674 -6.869073 3.6423314 -2.4257467 -0.42458594 9.337191 14.708997 0.85457724 -4.8317914 8.608226 -1.5253314 -0.31917405 -7.0964684 6.2651887 -1.9983723 -3.3780496 -1.849176 -4.944534 -0.28587985 2.3457859 1.2180815 15.486922 6.762204 -4.167081 7.437315 -0.3136723 11.838982 3.2752657 -3.220593 8.117774 -4.182047 -1.6794536 2.8749874 -6.027737 0.9596313 10.095538 -5.246725 -1.2244176 5.8178644 5.501411 1.05022 -5.3957 -3.051484 4.062634 -12.341448 3.5956938 0.10985776 -4.1484194 -14.507422 9.284374 0.5321901 7.1713343 -10.119306 -3.5795238 -4.190184 5.183411 4.527973 -4.553695 4.0909824 -0.5106926 9.600947 -2.846621 -3.3563275 0.75718004 -0.5555558 3.8866448 -2.3629656 0.7637882 5.32846 4.0740128 2.1894667 -3.5385485 7.9761753 -4.5016046 -8.769983 -0.46055266 8.671997 3.725675 -1.5944365 -4.485603 -2.1195014 6.644622 -7.658043 1.9570942 -1.0267556 -1.6453292 11.007441 -6.6710305 -0.5623933 4.4949336 6.641435 4.5376873 6.264119 2.894089 -5.780569 -1.7889644 6.895967 -17.67369 15.40472 5.329448 -9.960113 7.520307 1.8451405 2.0562913 -12.538682 14.790211 14.989382 3.3465164 2.141498 -0.9644091 13.05677 11.416925 -6.545443 -1.74883 -1.5834031 0.91232735 13.944863 -7.6797 -6.4911056 11.253879 -10.698844 -0.29347247 3.6482959 2.740207 -9.017004 5.283353 0.20564532 2.5684183 12.012241 6.1493483 14.0510435 -7.140062 -14.07606 1.682559 -5.40756 -1.71315 3.3102102 -1.757302 22.069494 8.981764 -11.887884 -1.2391348 7.0183725 12.653733 3.8380756 1.4602729 -4.0173807 -2.25193 9.236742 10.917695 -3.852097 -3.793905 -7.364724 1.1851028 -8.468824 0.37201333 1.4230738 -3.8967953 -2.6582553 -1.4779273 3.197508 0.6199631 4.963292 4.153041 3.0634613 2.0132241 4.585279 1.444155 3.9654055 -0.4942736 2.4755597 2.5274525 0.3359006 0.36489815 4.7298303 12.565691 3.5641115 0.26896426 0.29275635 2.5837493 1.8252455 5.664823 1.2565594 -4.0504622 -5.9972763 -5.129567 -3.8565135 6.470597 -0.8735663 3.2142956 2.8230662 -2.0819373 -0.58188677 -2.2960317 -0.5050632 6.192963 -4.862958 -6.5530806 -6.1529617 2.6691372 2.3937583 4.610045 1.7654295 4.131488 0.11483815 -0.7302882 -1.5853552 0.6271538 5.865234 -1.7942753 -10.7591 -6.2944074 -2.5336394 2.0609741 -1.197026 -1.547074 5.037905 0.8870193 0.96592665 -4.1703234 -2.3941407 -5.2956758 2.762059 1.9108975 -4.060081 5.541721 3.026901 7.061678 0.78210497 -8.734532 -1.5457523 5.5317674 -7.4272447 -2.2927434 -1.7431563 -1.2397532 1.3916793 -1.6170039 4.215054 3.90634 7.1749816 -2.0494401 2.1630547 -5.1373386 0.6387456 1.9056439 11.189806 5.5089984 -0.7970654 -2.1066723 3.9484904 3.920281 -5.502045 -2.715422 -1.1598263 5.4345903 6.914736 -5.3366456 -4.6643124 -2.423839 9.711235 2.3138695 4.269307 -5.6300387 14.821484 -4.4337854 -0.5161169 -13.190039 -3.3637857 -2.52285 4.190847 5.684359	4,6-dideoxy-4-(2-methoxypropanamido)-3-C-Me-L-Manp2Me-(1->3)-Fucp is an amido disaccharide comprising 4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranose linked through the anomeric carbon to the 3-hydroxy group of L-fucose. It derives from a L-fucopyranose.
122164845	6.047499 9.0698805 2.0609944 -6.875049 -5.6848154 -8.241 -4.7216163 4.990631 -8.117811 9.861408 9.241671 -5.689012 4.491089 3.7659054 2.2974348 -4.9360976 8.603547 4.2427855 -14.902864 4.3503575 -5.7261767 -6.9566407 -2.1534362 -12.450639 -8.612067 5.9297333 7.7385235 14.84383 -6.2503996 -6.7004356 -2.404498 -4.2517867 -1.826861 6.438163 13.734831 7.319083 2.1784272 6.3971686 -1.5306418 6.70158 1.0092067 -6.7638335 1.6773462 0.460198 -8.57759 4.4518714 0.24362564 1.0182207 -4.3796644 2.1926088 7.60329 5.1983676 7.168865 4.624198 1.9814843 -1.4620723 -2.0356305 1.9733821 2.1159103 -5.704772 2.338225 -10.03475 0.17342086 9.885123 2.5918977 0.08128736 3.8740308 -0.5350479 5.025308 -8.262816 6.199157 1.8196371 -7.3401895 2.3496914 -3.3359427 3.2565784 -5.736129 7.111517 3.067014 3.6008115 -5.1823893 0.5177976 3.1706147 8.771785 1.6471155 -3.4483514 -1.4848568 1.0138345 10.553264 -3.5152123 2.8579924 1.4844705 5.999054 -1.7712548 -1.4068615 3.184629 -0.9380759 0.62468314 -1.7063487 4.0469265 6.046654 1.0658529 -6.1807795 -4.0719113 -4.479166 5.135061 -4.714496 5.745625 5.3831773 6.621564 -6.691244 -0.5440813 -11.239478 -6.0202146 -0.5619208 -0.4336654 -7.4730473 6.3718777 5.5768147 10.783788 11.370349 0.107230276 0.6437306 1.6894915 4.8727674 -15.365573 8.690933 12.420937 -5.6938763 7.836631 9.333417 -4.93311 -5.1802864 1.8935302 8.676784 -6.3699713 2.3223789 0.25034213 13.348505 0.8158033 -4.1908703 2.0017142 4.923203 8.124563 9.914644 -16.270008 -4.6168256 7.985679 -6.7112656 -0.58405507 -1.052602 -4.348458 -10.545719 5.413132 -0.37742692 -0.85709095 -0.29519075 9.757911 13.00982 -0.997453 -9.234512 8.858701 -0.10463005 -6.3003635 5.887313 0.112095974 6.164845 10.091845 -2.5752437 4.3188834 -1.3664868 11.153254 -0.93965876 2.83882 -2.2629967 1.4298806 12.778137 5.6273165 -6.459438 -6.030526 5.0874195 -0.101572335 -10.061576 -0.72541445 5.48407 3.7887802 -4.9793286 -1.2726078 3.064217 7.2156844 5.203837 12.209675 1.6645997 -3.9971695 4.8695197 8.9466 7.0859795 1.555917 5.503004 1.6405479 0.81361616 1.1383992 2.550199 -0.27171698 2.343349 -4.4760213 0.97778016 -6.155002 6.095899 -2.166745 1.1429533 3.6753154 5.7238874 -6.6161776 3.8535144 -2.6480517 -1.513039 -5.264776 7.241562 -2.1937761 -0.586232 5.802666 -3.830531 4.251715 -15.332283 1.3208433 -7.740349 2.2966342 -2.381049 6.7201085 3.331866 3.345778 1.3443699 -2.3990345 3.7124317 -3.8860517 6.1916947 -4.1201687 -6.6419754 -9.4199505 -3.596494 -2.451063 0.71036303 -6.4041243 3.2909439 7.207583 -4.9919167 -0.8577438 -5.841092 7.5317073 8.552406 4.7746034 1.8576555 5.666116 0.3353381 -5.849566 8.988043 -2.8615665 -8.292088 -3.1799898 4.631642 -4.1134377 -2.472135 -3.8534935 2.5549734 3.992304 9.992742 -3.1463091 8.602449 -2.2313828 -4.2063227 -1.6335562 0.7107205 2.7157228 3.677342 10.975357 -1.5989984 2.6235926 4.1653957 -4.7312665 -9.283854 5.3115005 -6.4641333 1.5354838 8.279106 2.9998121 -1.2602595 -2.5341218 8.732235 7.827714 7.850602 2.787924 6.2906647 -2.9242287 -0.14936382 -3.7551575 1.2428323 5.0629816 6.662878 1.58397	20,20,20-trihydroxyleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 20,20,20-trihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 20,20,20-trihydroxyleukotriene B4.
101936043	3.0347629 5.6333413 -1.9376243 -3.4738154 -7.549678 -4.871682 -6.2453966 -1.688436 3.4496503 8.091478 14.072197 -12.957431 -1.7335622 19.338505 7.7177415 0.23895536 16.239109 -1.6138911 -13.989536 6.8512955 -3.191547 -15.153219 -7.833408 -1.3017997 -7.1272664 2.501696 -1.2602266 18.13212 -2.841155 -9.394877 2.280481 0.007266041 -0.19467475 8.286673 9.863414 4.044806 -1.7936532 6.5551085 -3.2991781 -0.6121875 -5.8429756 5.2909117 15.084594 -9.868252 -0.8926574 -1.8774168 3.3810685 -3.444138 -2.0395377 6.1764975 8.232711 -7.887384 4.0597177 4.490335 -0.17041579 11.671187 -3.0151274 6.8443093 -3.0065808 -2.1327336 6.028362 -8.401416 -5.3548694 15.835331 -4.585274 -6.034265 3.579718 5.5550427 -0.38423806 -0.26260924 -2.4384704 -1.9663252 -8.340192 -2.2857957 4.448071 -5.5568604 -0.3020104 16.347225 8.361121 9.689965 -2.5226145 -5.291482 -0.8627186 8.055775 3.5847454 -5.0345635 1.0215462 -6.7506347 16.086987 -3.7310753 3.582599 -2.9945207 -3.8872972 1.6927813 1.4030807 9.595755 0.23520207 4.175595 -9.8289585 -3.5493002 1.4512725 -15.2546835 -9.708028 -0.29287884 5.1571655 7.1982174 -5.7954817 -11.6988945 -2.5870671 8.516058 -9.15215 4.438484 -0.61019325 -4.1635942 10.905976 -6.192686 0.46328098 -4.4903626 5.024959 11.741313 4.6361766 5.525567 -6.5742803 -3.021374 12.952765 -12.593079 10.989076 4.1076264 -4.48062 9.257735 1.5355045 2.8988101 -15.140294 0.7586839 14.518469 8.102412 2.2507045 2.8555944 15.2707615 11.415799 -9.612492 -0.782549 -0.107453495 6.206731 4.629976 -13.004262 -10.408118 3.5062714 -4.449416 0.6784734 -3.0884385 -3.3395696 -15.171635 3.9201658 4.4401855 0.41078907 8.105313 6.246473 7.1704903 -6.78566 -4.1199117 3.7769542 -6.4112344 -4.333393 -6.8926563 -0.9853067 14.459914 4.885667 -8.518273 -5.674886 2.9982834 6.590389 2.674961 -1.065276 -2.2929742 -3.727449 1.6888287 8.00536 -4.622957 3.6565356 -3.5078573 1.9013401 -13.422915 -2.2458122 7.439833 -1.3467505 -11.083076 7.4397216 1.5356809 1.5860374 9.785316 5.386232 5.385582 -7.307928 2.2274287 0.39535266 10.558847 -4.952449 1.8810898 0.1825532 2.1979883 0.41424716 5.6181083 10.031338 2.0541708 4.520041 7.205348 -2.9875147 6.426207 6.306573 -0.0012255684 4.0684476 -5.4778285 -7.6377974 6.8927774 -1.3692094 -0.94698346 -0.28329024 3.0136957 4.0634494 7.1935163 -8.506544 -8.190821 0.01663661 -5.3291225 -10.9493885 3.6950157 1.648063 3.174293 2.8482444 1.0074617 7.2971797 4.4190865 -8.740172 2.044449 3.8877034 1.725256 -1.6511257 -3.5924633 -13.808155 -4.562052 -1.1669372 -9.315522 2.3917077 -6.6187644 -5.373797 1.603101 7.4294376 -4.97968 -5.115588 2.9669118 4.096874 -0.5615059 0.6386325 -1.279444 5.2933664 5.4407473 -5.8055983 4.2663174 -4.707055 -8.498302 -2.98864 -8.86607 4.0127397 -7.230085 -4.4354672 4.0374627 -0.3781493 4.828174 -2.332547 3.5300026 -0.5485938 -3.6105251 17.991142 11.175261 -1.8065953 -0.5356784 6.987822 -1.4257135 -6.628331 -17.064072 -6.421607 -5.1594095 3.86613 4.2073684 -7.5376205 -8.63986 2.9474435 12.612224 3.9653897 6.6228456 -0.779202 16.62536 4.086197 -4.3425236 -13.654068 2.4821668 -4.6545477 4.273245 9.77004	Triptohypol A is a pentacyclic triterpenoid with formula C30H40O6, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a carbopolycyclic compound, an enone, an oxo monocarboxylic acid, an aromatic primary alcohol, a pentacyclic triterpenoid, a cyclic terpene ketone and a member of guaiacols.
93532	-0.54649 6.396922 -0.19854398 -5.6597447 -0.32136416 -4.904367 -8.123754 5.426075 -5.181251 5.992775 5.8233876 -5.58232 2.6423774 3.1735053 1.3153116 -3.7569847 2.883192 1.1054158 -9.807482 3.9299903 -6.8660536 -1.4781629 -4.008636 -7.266033 -3.6084845 0.42034772 -1.0602536 8.194781 -3.4725099 -8.081309 0.3175443 -2.4520109 -0.7251935 4.425212 4.933899 2.0277634 1.6868623 7.830338 0.3512447 1.7827559 -2.5252092 -1.4631282 2.277467 -1.6404606 -4.9636793 -2.8166614 3.3911664 -2.331288 -2.2471857 4.205498 8.235933 -0.20920014 6.2969856 3.7981339 1.6857238 -0.670357 -1.1013094 -3.1260905 -3.5312142 -0.60105294 -1.8146307 -5.371205 1.4234506 8.76341 -1.2058675 3.537599 1.1347663 -3.1668334 3.9716268 2.113905 -1.1653271 1.756321 -4.3244505 2.5940578 -4.526509 1.3944206 -5.78405 6.2124496 4.184303 5.9643817 -2.6455681 -0.5297447 3.1829762 3.6870441 0.7863384 -1.6373533 3.0501297 2.0186613 9.715628 -3.243944 -2.537636 -0.99565035 1.6650853 1.4364083 -1.0765971 -0.14938626 0.14022589 -1.0539598 -0.56123674 0.5456188 -0.86780167 -1.1388793 -4.4573283 -3.0313742 -2.0547028 1.1335114 1.6336598 -4.0679364 0.107227445 5.558279 -3.0329762 -3.8313026 -8.425329 -2.084785 2.277454 -1.6440914 0.62177706 3.5562534 3.867393 6.9922714 4.823983 -0.7172824 -5.0664544 -1.1864471 5.552207 -9.981091 8.561242 6.5643687 1.8538724 3.8017397 7.5921373 -2.7588277 -8.257974 6.856397 8.200331 1.6380491 -0.07478331 -2.747851 7.6614547 3.8528743 -2.5088086 1.2570968 0.66669166 4.160078 9.704793 -10.650939 -0.9472723 6.382689 -8.93278 1.8514075 5.21515 -2.3835766 -10.202991 2.9892921 -0.5580332 -0.81956875 4.44936 4.908751 8.277942 -6.5231986 -5.5929265 0.86481905 -6.143073 -5.524058 3.0497165 -4.2365623 12.1678705 7.3105483 -4.7890425 1.8978598 0.6140046 0.34285697 4.354593 0.033312052 2.0398374 -4.6367564 8.113455 2.291797 -6.4446945 -3.8686054 5.293542 0.1252436 -4.688478 -0.32347882 7.358747 0.851421 -7.3398256 3.0742342 -0.37998733 1.0556381 9.3462105 3.2003074 -0.6495138 -1.790649 -1.0474219 -2.0403044 4.411031 1.3690251 1.3412621 0.5362542 -2.048773 -6.4142714 2.8859825 5.24426 -1.3400168 -0.9602858 2.5057607 -1.2314861 4.9114494 4.871216 -1.0459391 3.816108 4.598817 -1.2498689 4.0867577 2.5677423 -2.985913 0.9431299 1.911781 -0.86686015 1.2105222 -4.2195687 -7.0033035 0.37452278 -12.253951 2.5023675 1.7490581 -1.2137285 -0.8239228 -0.45662823 1.5585572 5.3914614 1.1012702 -3.7372665 0.75128937 2.6046536 2.8251002 0.88158345 -1.5011857 -1.697699 1.6203406 -2.618019 -1.7270713 -2.3199291 0.09069688 -1.631673 3.0655308 -1.0949079 -7.3360567 1.7485256 5.0863256 3.997913 4.7520123 -1.0262694 -1.6258819 -0.011697814 4.2958856 -6.6118417 -2.6315258 -4.8801227 0.82825077 -1.632067 -3.4940088 -0.531765 -1.5412153 0.0039209947 -1.587561 -0.28153628 2.9670792 3.5930252 -2.2246542 -2.4844477 3.702339 4.5875645 9.952222 -2.493627 1.5584046 1.7583814 1.0399384 -2.0832248 -7.3521075 -4.365961 -4.2792935 5.234149 5.236669 -1.1760632 2.6048918 -5.0677214 4.150846 1.7303115 6.007319 3.406787 6.7967663 -2.9590852 3.2656481 -4.822614 2.3650742 1.4126922 0.59462285 4.008666	Pent-4-en-1-yl 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoate is a carboxylic ester obtained by formal condensation of the carboxy group of 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoic acid with the hydroxy group of pent-4-en-1-ol. It is a N-acylimidazole, a member of furans, a carboxylic ester and an olefinic compound.
124202353	-6.2361207 49.285686 13.723648 -12.196455 -2.3859289 -94.75032 2.4004898 3.7580104 44.75773 17.252735 1.6574552 -24.436497 -44.051105 23.436657 13.001725 -5.7508802 24.914059 -28.66708 -113.32632 56.66451 -34.594597 -73.8485 -54.663826 -30.809679 -42.44456 20.073753 12.825863 35.049103 2.3823495 -31.308762 14.196074 -16.718716 10.937171 48.370377 79.59279 6.501856 -22.934433 53.676388 1.2649554 6.216527 -54.62076 18.56338 -4.780263 -0.99880433 -25.787035 -3.7410514 -6.7057776 32.317463 -16.600859 92.13998 36.864796 -11.742476 39.8306 9.422003 62.216457 6.7202826 -8.632878 48.47329 -16.900234 -15.574705 18.658405 -39.64026 15.383568 45.32196 -30.984108 -2.4739115 30.010818 19.412086 1.530462 -26.73913 2.13796 27.373806 -51.57078 17.938744 -1.6834116 -23.882215 -72.34257 56.188404 2.2678075 25.40607 -52.79899 -38.07169 -18.931051 22.040907 29.591305 -21.308481 38.415108 19.423643 50.767246 -15.946527 -4.341359 -6.8282466 -7.3458357 17.194122 -13.207552 -9.339827 34.598637 3.9613032 -2.0561051 -11.305564 49.136425 -3.150302 -61.594154 -10.4911375 39.92693 14.63206 -9.953508 6.789034 3.924013 30.594381 -36.499126 17.919788 9.214345 -5.3645663 72.268776 -42.23072 -23.224213 26.842184 49.825382 36.776905 38.826534 18.565763 -64.73614 -17.85091 31.161531 -89.9755 76.20287 51.863476 -57.250362 37.955063 8.6251335 17.120981 -61.629726 73.67821 104.63237 13.257406 20.28361 -10.527332 84.382034 56.26384 -32.264786 -5.0359287 16.362501 27.216377 99.24197 -52.33586 -37.041992 80.64144 -57.426125 9.445673 37.68082 23.496222 -42.32069 16.37096 -0.3126064 33.683105 93.341156 53.089462 85.73649 -24.417704 -84.74443 -1.0475457 -43.691364 -7.6359234 23.839365 -18.266283 132.59375 32.0686 -50.018795 0.56331754 33.715168 48.243107 38.968914 -16.810198 -15.579952 2.9127357 75.4925 64.0841 -28.292845 -18.435043 -41.964542 0.68960714 -54.124336 5.75525 18.80031 -4.059972 15.207966 -30.775372 24.342545 3.3903568 40.54788 34.820156 14.652776 21.589792 1.2330441 34.273396 19.765581 12.14069 13.277375 3.8924668 -6.344617 -4.241015 31.499132 64.768555 28.357176 -7.009884 -3.0899105 1.1824238 1.1377989 38.124638 15.062195 -11.258324 -33.53657 -19.535519 -13.704862 37.51486 -16.69431 -1.8789988 29.799648 -21.15985 -6.8400717 -4.3740387 -8.6843815 50.15891 -39.100613 -44.50548 -45.96521 21.156836 8.596968 26.949753 3.2199593 17.938456 3.347258 2.7344258 -1.0061183 5.8210726 54.603188 3.2167966 -62.301605 -33.192722 -9.40975 -8.066938 -7.2133865 -7.1540475 46.3962 -0.30193102 1.7683178 -29.9496 -15.043061 -7.416867 28.596325 15.707282 -25.827755 31.832596 26.20378 34.634563 10.066912 -73.30977 -22.039743 18.41915 -29.726448 -30.408085 13.714066 -5.063218 18.21773 -21.962086 36.99437 18.776415 46.995888 -17.40371 0.6568524 9.205736 1.2867043 2.7749217 75.591545 68.0596 -10.670639 -35.263855 23.864195 26.595549 0.839554 -16.35617 9.602412 2.6011121 50.273212 -40.617584 -31.294483 -12.974785 53.135185 9.929846 32.064457 -39.056126 87.59146 -16.073439 12.93381 -77.06002 -12.313544 -23.227146 42.339634 25.057892	Beta-D-GalALys4PEtn-(1->3)-beta-D-GlcNAc-(1->6)-alpha-D-GlcNGly-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a undecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 42 lipopolysaccharide (LPS) core region.
72193743	5.37895 22.305754 3.5537992 -8.625566 7.245608 -27.779392 -2.310537 17.52354 4.489142 13.634797 14.571821 -17.622139 -2.0636826 7.4216304 5.0491805 -9.325102 7.1760716 0.2617371 -36.712685 15.579853 -21.897058 -20.191813 -19.14788 -20.927813 -17.093906 9.146487 5.2889805 20.227737 -9.219795 -16.171062 -0.20583478 -1.7284824 3.6558893 18.857645 20.753225 10.473821 2.2690175 23.838383 -0.70317525 6.5152307 -14.453414 -0.26269656 -5.4467444 -8.140105 -23.84089 -0.0570838 6.160778 2.0589657 -2.8024065 13.638345 22.098242 1.4575995 13.75466 13.258015 20.143562 -6.900351 3.7499967 -0.27372283 -7.59902 -14.763057 4.604887 -16.883732 13.56937 20.793747 -4.566319 -0.8241097 6.5874934 1.5870491 6.312689 4.012109 1.4856291 8.896319 -22.742085 11.733736 -1.9782355 2.4433398 -18.607758 11.115067 6.2013893 7.8737054 -11.697588 -11.391521 -0.76124233 11.299129 3.5039787 -4.5466366 13.433125 8.722785 20.268616 -11.514672 -4.421413 0.1548622 8.755025 4.459214 -5.4837823 -0.47238415 14.226499 -3.6456845 6.399789 4.832539 12.308318 10.2156315 -14.581834 -4.1402993 -3.2815514 -1.2465512 0.03465341 1.6672274 7.9662485 24.850529 -19.507828 -2.9128652 -15.150299 -2.9350142 14.078537 -4.1146364 -2.8267112 4.2729635 14.386941 16.864285 19.903254 0.70176506 -28.77158 -1.221448 11.490442 -24.757761 31.218382 19.27124 -5.3820777 21.611917 17.189377 -0.55156046 -19.712217 20.655567 29.606466 -1.5132245 8.210645 1.5586495 33.699146 15.411698 -4.5282087 -5.5873604 4.636933 19.476847 32.120304 -28.743017 -8.873866 29.50707 -26.673933 5.368206 17.937435 -0.4294101 -27.152155 5.5680523 -9.250033 7.6657543 23.957579 25.03186 29.34174 -12.218236 -18.73653 1.744167 -23.96491 -12.501507 10.483095 -11.833378 34.64482 14.260431 -17.261293 0.21467903 7.6476383 14.776319 13.31306 -6.402744 0.47646844 -6.4047894 30.365288 12.160957 -7.06005 -9.45819 2.847159 -3.6885018 -9.956268 -0.6794886 18.769323 4.1160817 -3.7615547 -3.9218225 5.522521 2.1516185 18.380228 16.510525 2.6077206 -5.496726 -5.8058457 8.830322 4.101039 -0.64791214 -0.777235 -2.4352398 -11.489075 -10.724992 13.787261 18.034004 3.6480832 -0.03623572 3.120225 -3.4032073 13.010861 14.275132 4.792963 5.154042 1.6771485 0.3457801 1.9772886 11.444199 -9.812908 7.354748 16.645813 -3.2492013 -4.96781 -5.835841 -9.745013 11.19076 -23.695177 -9.6338825 -8.060077 4.4240794 -1.4111828 1.3954221 -0.10472408 13.459597 -9.849406 -7.2441473 0.0053918436 1.9703943 22.13748 -3.2494206 -6.0336833 -5.3634486 5.9048543 -0.6747199 -0.9696348 -6.133276 14.829797 -2.2355804 1.2043471 -10.189696 -6.153051 0.42036495 17.962753 8.361041 3.9114726 2.5418816 -3.183559 7.0877204 8.022097 -23.514025 -7.617108 -3.6673017 -2.6437418 -12.966219 -3.8989964 -3.900757 7.790785 -3.3780565 9.747272 -0.07628198 11.757573 -8.843563 -2.0194147 5.452543 13.482076 -0.8640412 23.771965 10.126007 -5.9975233 -15.7156725 1.0296531 0.3049075 -1.4463812 -6.1557746 -7.3439703 -0.3574701 15.73324 -9.755222 0.18117277 -6.156401 11.99313 -4.658956 17.785599 -4.7367945 17.9825 -7.101498 2.6155636 -22.13571 -0.39626688 7.867169 9.949249 10.123419	(S)-3-hydroxydodecanedioyl-CoA is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxydodecanedioic acid. It is a conjugate acid of a (S)-3-hydroxydodecanedioyl-CoA(5-).
53760275	-4.085808 4.7769284 -0.97699314 -0.23878819 0.9591837 -13.55129 -2.679013 0.9617755 4.586436 -0.32947204 0.3018655 -4.8379946 -3.651385 7.572862 4.722226 0.4779393 5.047988 -1.9027513 -16.738056 8.021467 -5.947228 -6.7838097 -2.5145383 -6.347925 -3.2516618 0.3831708 -1.5114748 6.9019513 0.21710569 -2.1286874 -1.1898123 -0.8113719 6.38665 5.6995244 7.8867564 3.4249928 -0.82087916 4.582684 1.9826455 0.16213521 -4.838954 0.44569898 -2.537471 -3.8623836 -0.5829592 -1.8080356 4.242871 -0.44578046 -0.41953442 9.9373665 5.444261 -1.028783 6.488873 3.8315954 5.5683274 0.6859261 -5.2797017 -0.1094148 -4.3660755 -1.538729 -0.5369602 -1.2714976 -0.3915419 1.9536533 -4.3152294 1.7215403 0.6834001 2.7010508 -1.3255229 -0.2823605 1.7440509 4.2338557 -3.939443 0.7464927 -1.4414071 -4.3807554 -8.634373 7.057935 6.434464 6.7520547 -1.5360166 -5.3912644 -1.9922277 2.1813612 0.9725149 -2.7291505 3.1978424 0.68329376 5.9996257 -2.8610942 -0.6805116 -3.0870275 -1.6375089 1.9036301 -0.41684067 0.002247434 1.7204149 1.3605418 -3.4775653 -1.8246269 3.21598 -3.3253193 -9.853002 -2.2306895 7.1662693 2.1924834 0.3354653 -2.4864888 0.58216226 2.575409 -3.781325 -1.2387733 -0.1836353 -1.9642069 9.903846 -7.0198197 1.3640678 3.359377 6.705256 6.6576343 5.6068172 -0.96340483 -8.715693 -3.352116 6.234384 -10.7691555 9.463932 5.4003663 -7.0163846 5.4952726 2.6162984 -0.63794523 -10.516367 7.7360463 14.9988 5.558615 2.3767679 -5.7273245 8.849551 10.621819 -5.173935 -1.8725035 1.6363655 4.398469 14.40483 -6.8445206 -4.3346076 7.5008383 -8.670228 2.0087538 7.4556475 -0.40456203 -12.115501 0.5975724 -0.18008973 2.7249818 11.932756 1.3252407 5.3731112 -5.6988 -7.3039064 1.5037178 -5.123105 -2.5807276 4.9561787 -5.3198805 16.701227 5.2215614 -5.098644 -2.4356496 1.2524272 4.1254888 8.0658 -4.509234 2.6628797 -1.6459304 5.5165634 3.6093998 -3.7103586 0.54044694 0.9380866 0.0108259395 -7.0511265 -2.5528636 5.018729 -3.3801987 -3.8681326 -0.82695687 0.16445048 -0.60398704 9.286986 1.0726348 1.8528433 2.539011 -5.416386 3.0248754 4.1004844 -2.3933902 -0.66348195 -1.7239151 2.122493 -7.10553 6.1091514 5.7196774 1.7449917 0.5302237 -1.6814336 -0.31881848 3.0628753 5.2070837 -3.4364483 5.2165356 -2.3531194 -0.9505477 4.635489 2.8137832 -2.5208087 0.5570439 0.25200742 -3.576909 1.3740634 -6.808263 -3.3239756 2.6520872 -4.7473507 -5.066571 -0.24184595 -3.61206 5.21532 -2.195406 2.3042157 5.294425 2.8757868 1.3079703 -2.2481334 -0.10849688 4.227789 0.28293914 -4.783182 -0.5056847 -0.40167055 -6.74862 -3.2883523 1.3773046 2.9151335 -1.5252873 3.5729868 -1.0748053 -3.2388623 0.8573396 2.9166992 4.5388336 -0.57050204 2.106151 -1.1923367 3.8665159 3.0450687 -11.660668 1.1986911 -1.0620875 -3.7825136 -2.5247858 -1.5082352 1.5678861 -5.727693 -1.8192862 2.5242918 2.0869818 4.186523 1.1599097 2.97916 -1.9716984 1.2544843 9.350209 12.595532 2.4505017 2.6702523 0.68053854 0.3910829 -0.16226795 -4.9329944 -7.2258315 -4.162624 2.1429534 4.6893086 -6.962175 -0.52877957 -2.820826 7.6959734 -0.3450852 2.8856916 -1.3103298 11.159629 -4.643869 3.2954545 -6.253 0.714011 -1.1430995 5.714086 2.5038643	5-bromo-4-chloro-3-indolyl alpha-D-glucuronide is an indolyl carbohydrate that is the alpha-D-glucuronide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organochlorine compound, an organobromine compound, an indolyl carbohydrate, an alpha-D-glucosiduronic acid and a monosaccharide derivative. It derives from an indoxyl.
86289348	-1.0463649 4.3759503 -2.1223521 -3.3097749 0.65961164 -7.717117 -6.70686 4.3532057 -2.5989177 2.2996445 5.8528132 -7.2478642 0.10892441 8.430384 4.633672 -2.494422 3.5875359 0.85423386 -8.921955 3.349688 -4.637582 -4.626462 -0.8012065 -5.710102 1.9254701 -0.8328782 -1.3839489 5.898941 -2.981759 -3.5126178 -1.576525 -0.23268156 4.1411257 1.7623394 0.17525735 3.857476 0.8478803 1.9913193 0.097300656 -0.04001931 -1.0828102 1.9034227 1.3475187 -5.6858425 1.8356378 -1.9223588 7.8234262 -3.686352 -0.8378313 3.8805404 6.1887784 0.42689976 3.2015626 4.06832 -2.5017915 0.11913321 -4.958567 -6.563924 -4.0289693 0.61724997 -1.8955349 -0.6669007 -2.5880508 -0.88980895 -1.3762585 2.3214958 0.58063686 1.6743486 -2.0495203 3.8914964 1.4440076 -0.053515263 0.23346172 0.8826378 -2.3645585 -3.6249857 -5.126403 8.0549345 7.0645533 6.876265 1.8944584 -4.937323 1.0513356 -0.8896743 -0.34543788 -0.39459354 0.8059281 -1.2740653 7.344314 -3.5994174 -1.7641875 -7.350168 -1.4687319 -0.52215236 1.2690251 0.51368713 0.931175 -0.20186996 -5.8913407 0.8289897 -3.390802 -6.2179613 -6.0756273 -2.7468905 5.866867 0.7464736 0.57679385 -4.775379 2.5201926 -0.792058 -3.7396915 -2.493889 -3.0700834 -1.4513582 7.8412037 -4.3082757 2.9073565 -1.2098167 2.2711904 7.1511955 3.0536273 -1.3690494 -5.0483513 -1.6977558 7.7710857 -5.4082737 3.5662413 5.9950066 -1.2601852 0.95250154 4.2550397 1.6544242 -5.80041 0.7810935 8.232328 4.624262 -1.9555185 -5.697693 0.72798765 6.1534677 -1.8937186 -1.3048878 -1.4607627 5.27524 9.367973 -5.351293 -0.70299685 0.9657627 -5.7655706 0.24598445 9.517388 -4.0618577 -11.963195 1.6671284 -2.9410374 0.044857353 4.301097 0.15225816 -0.46385628 -7.7674613 -0.6332441 -0.20084609 -2.3314352 -3.306282 8.347928 -2.9691849 9.585509 3.2968771 -2.6802685 -4.029807 -0.33010465 0.058447495 6.3531103 -2.3490493 1.877814 -2.6443324 3.8794827 -0.44511884 -3.778944 2.1331704 6.1611547 -1.7333013 -7.555498 -3.1335216 2.133077 -0.67193013 -5.8225713 3.2124987 -1.528444 -0.16125686 6.474998 -2.6275055 -0.17191622 0.46438766 -6.8148656 -2.7267458 4.40653 -0.9081287 -2.8935058 -1.9478945 0.4123045 -10.032889 0.9069514 3.0902014 0.24588592 1.6263615 -0.2615408 -1.8199357 6.471389 2.1190944 -1.8090823 7.2018394 1.6135906 1.1279467 5.0216103 1.4998515 -1.4964385 3.467192 -1.8698418 -3.8872018 1.7495333 -8.991668 -6.51559 -4.0685472 -5.5574083 0.624575 8.857684 -3.5523577 2.1463401 -4.9009604 1.9770423 8.742804 3.6811297 -2.202791 -4.3028135 -1.3154353 -3.212542 1.1809483 2.2786603 -1.9606335 0.9228164 -6.716812 -5.499481 0.77842504 0.5474145 -3.2956543 4.335313 0.7578108 -4.2212734 1.9530658 1.7110757 5.1492877 3.6190207 -0.6608238 -4.4141955 -0.5703045 3.503554 -4.1993318 1.2376523 -7.8495784 -0.65467376 -4.263271 -4.924015 6.004224 -7.73762 -0.5732714 -2.6061907 0.829644 -0.0008740723 5.300312 3.388473 -1.3212011 0.3131045 9.079241 10.6830845 -2.5885913 4.4596376 4.9451065 0.6166718 -0.28208318 -7.5360565 -7.6814723 -4.1230826 7.6385417 3.4896579 -4.480176 3.3441703 -0.17425644 6.6784773 1.8059334 1.0354781 2.0873005 6.7886434 -2.264144 2.6388717 -4.3569975 2.5206294 -0.2695073 1.1587249 4.6200275	Daidzein(1-) is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of daidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent, a phytoestrogen, a plant metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a conjugate base of a daidzein.
42616	4.853913 8.63001 -3.0413835 -7.5866375 -3.1300635 -3.0940847 -8.32533 2.7571945 -2.2397826 1.0876005 9.10541 -6.0798645 0.85719144 5.59542 -1.8909941 -2.7325025 7.427436 2.9857492 -7.1270933 4.9036226 -2.6702154 0.31722116 -4.4374743 -6.3396363 -2.0299177 -5.113597 1.5814011 8.764904 -6.16164 -5.0540257 1.0187877 -1.3633283 -1.3643327 6.9127083 3.4072206 3.6540134 1.4113574 4.435012 1.5984132 0.26936644 -2.7347279 0.8991817 1.0297902 -4.6503634 -1.3584173 -2.5543623 2.8611832 -4.920779 -0.5101454 2.0356736 7.949263 0.91870344 0.2233289 3.8296113 -1.0385674 0.4799788 -0.351092 -1.7224604 -3.7402039 -1.468655 1.9243546 -1.2695761 -3.3892121 6.3989477 -1.6087008 4.1368713 1.8172566 2.6162667 0.95475346 5.6828504 0.9418037 0.042243898 -4.5679517 -0.1180793 -2.2172096 -1.2873404 -3.6828945 9.729276 7.346916 9.447541 -7.282713 -5.9690013 -1.0057575 7.8890886 3.279303 -4.1952677 -0.96397257 1.2298715 13.074559 -7.7159767 -2.7690227 -0.38852435 -2.8957984 4.432351 -3.8837566 5.19067 0.728331 -1.121726 -1.2084901 4.071393 0.8157526 -5.936388 -7.120603 -1.977405 0.1490385 -0.7658855 0.33212927 -6.3222485 -3.4558845 7.1159616 -3.5944011 -3.1320486 -5.1195807 0.6260593 6.6049438 -2.1184328 -2.1420035 1.9473678 3.9936326 4.6375375 2.6990576 -3.973616 -4.766013 -0.42146513 6.9798617 -8.150123 11.628889 6.1101165 2.6371398 6.022687 6.145679 -1.6871588 -11.07279 9.0683975 10.078122 2.5962546 1.8290706 2.4130683 6.2587204 7.6706123 -1.6665161 -2.8541977 -2.3702898 2.6277761 6.884058 -5.617801 -7.3450565 8.213491 -4.6571813 0.88740945 3.974352 0.2428801 -5.779197 1.3461896 -2.6113162 -0.6141247 3.5617266 3.9004936 4.807089 -4.646057 -7.837466 -0.8901277 -11.221651 -3.1887145 1.9512349 -7.6227145 12.971845 6.7715216 -6.667292 -2.5157454 -0.37640026 1.6611315 4.3413076 -1.5092175 0.113352075 -1.2256045 4.9500394 5.481886 -5.5489225 1.0170219 4.2685814 0.40357178 -3.837857 2.4403505 2.3036106 -1.2944038 -3.5264165 5.9680376 -2.5476608 2.582641 5.0593314 1.5623295 4.169075 -2.5541387 -3.4179761 -1.3513983 3.2649508 -1.507554 1.2132992 1.3387241 0.20116454 -5.6492567 0.060613766 4.3815103 -0.33621708 3.837339 3.4883783 -1.4563161 1.9343398 5.7444263 0.96231604 2.3579807 3.4841468 2.1237254 5.599596 1.5381172 -1.7868018 -3.891635 -1.064989 4.148163 4.2964983 -3.4167013 -5.1972647 -2.2357204 -9.078089 -0.9718011 3.298787 -3.407022 -1.860758 -2.1987133 0.7894083 3.015611 0.42593765 -5.5194793 1.0219985 4.6066546 2.3782892 -0.14968427 0.17910731 -2.198872 1.9347337 -5.50536 -4.944331 -1.6690648 -2.8005815 -3.8450427 4.3892837 0.43163338 -4.191152 1.220453 8.591856 4.6517076 5.7662363 -3.677547 -4.043316 0.22921547 4.814079 -4.0024996 2.557044 -5.8203306 -0.49259835 -4.2359557 -6.4596367 1.5221984 -2.5536108 -0.40488648 -1.7882981 2.0884771 3.297767 1.7135255 0.7621874 -1.7974018 2.9107556 6.540363 7.736802 -3.381398 -1.5926747 -0.57176745 -2.0710564 -2.094372 -11.181501 -3.0087934 -5.6895866 4.2334113 6.1668572 -1.2346112 2.5922582 -2.3087008 3.7587142 -1.1104655 3.628421 -1.6119916 10.373537 -3.2331913 2.5246592 -8.392546 2.0503068 -0.11492127 -1.7607939 6.284151	Diaziquone is a 1,4-benzoquinone that is substituted at positions 2 and 5 have been replaced by aziridin-1-yl groups and at positions 3 and 6 by (ethoxycarbonyl)amino groups. It has a role as an antineoplastic agent and an alkylating agent. It is a carbamate ester, a member of aziridines, an enamine and a member of 1,4-benzoquinones.
962	0.28145778 0.34921363 -0.336736 0.24105749 -0.08207425 0.26130348 0.22243401 -0.23687741 0.06961818 0.11611352 0.1337809 -0.31020388 -0.14936084 0.13150603 -0.23521563 -0.33834234 -0.06102047 -0.18149157 -0.008323521 0.19878542 -0.09372886 0.53030306 -0.10423056 0.28839046 -0.05892282 0.070453115 -0.020036727 -0.17383413 0.049248524 -0.0011712158 -0.038388953 -0.06968079 0.04621476 0.055532992 0.08485317 -0.1867243 0.053007536 0.32731476 0.06698812 0.5723226 -0.16913493 -0.25515372 -0.45613772 0.02184702 0.15250303 0.09570585 0.35078406 -0.6463367 -0.2517315 -0.31944293 0.16735047 0.14839357 0.29747814 0.21486712 0.38086212 0.2875233 0.038882904 0.11834619 -0.33984393 -0.08032489 0.535282 -0.18193717 0.0015746686 0.120288566 -0.070029765 0.0788974 0.07379436 0.6244559 -0.29293248 0.09413906 0.06636181 -0.30945754 -0.32391122 -0.14675027 0.29920557 -0.18484345 0.22200006 -0.1413981 0.58247447 0.25855723 -0.007967941 -0.26972952 -0.4581169 0.2214352 -0.23122841 -0.44835576 0.24571505 0.3810616 0.2119655 0.24573666 -0.143266 -0.22789092 -0.27088338 -0.03606017 -0.46509847 0.29623336 0.36071923 -0.07319593 0.14672785 0.05991765 0.4852431 -0.28017798 -0.45513755 0.093674846 -0.10997636 -0.21278445 0.18047 0.4399241 0.15438381 -0.28372338 -0.13456967 0.32581675 0.5426582 0.050921705 0.32444063 0.0753887 -0.13807945 -0.41509506 -0.18588865 -0.15668017 0.2622511 -0.1938275 -0.32290187 0.055475317 -0.26100427 0.13506079 0.10261354 -0.0055082818 -0.16508304 0.11285617 -0.022734994 0.1865544 0.020040529 -0.16740817 0.09319411 -0.12870184 0.5269345 0.064197384 -0.0013156215 -0.15754545 -0.12093735 -0.041682728 -0.038747672 -0.12152825 0.081464745 0.2096438 -0.085191816 0.14539988 0.08572874 0.066383466 0.18398766 -0.20446384 -0.26520464 0.011427391 -0.17274024 0.24542409 0.3659192 0.07248968 -0.24709083 0.38919166 0.098520055 -0.06781402 -0.33376467 0.18735696 0.22561707 -0.31675106 0.3014039 0.08135486 -0.11727637 -0.02160219 -0.034994356 -0.22240685 0.20670512 0.10910765 0.06679691 0.0070530493 0.16812626 0.19166772 0.14717835 -0.14218216 0.026256075 0.07238241 0.07621356 -0.44049403 -0.01728055 0.016068392 -0.23486051 0.17082131 0.6876713 -0.04460966 0.1763712 0.26069015 -0.015706474 0.28885373 -0.24502233 0.15012185 0.33658466 -0.053008936 0.16502646 0.22135335 -0.054750558 -0.2902779 0.12696645 0.32070512 0.09248983 0.036753982 0.19666407 0.19711651 0.25943756 0.5367331 -0.18823414 0.30184597 0.08488867 0.015634745 0.08546927 -0.008705309 -0.16903412 0.190622 0.0646038 -0.02347436 -0.07672754 -0.8006494 0.1577616 0.40232676 -0.14654508 -0.466382 -0.049323548 -0.3080865 0.37213746 -0.098159805 0.5439793 0.42517647 0.17474091 0.46373263 0.14658348 0.24556264 0.01440844 0.1493136 0.06120073 0.14405337 0.25758052 -0.4338811 -0.4979326 0.24781428 -0.035414647 -0.30335495 0.16087532 0.09128078 -0.38396165 -0.29745024 0.07594345 0.11516051 0.19068536 0.6141468 0.032006525 0.14518805 0.030253595 -0.3281768 0.38622928 0.26652387 0.20303512 0.08730369 0.30127195 0.018905325 0.15248433 -0.12640691 0.03927339 -0.11895137 0.20822772 0.12189616 0.3058858 0.23071364 0.29922748 0.099210985 0.49553645 -0.32663488 0.3048039 0.013649926 -0.23502764 0.029278357 -0.12252347 -0.5164167 -0.5741309 0.26567286 0.4223357 -0.61589307 -0.10783133 -0.035539303 -0.2948594 -0.054731447 0.33907172 -0.720741 0.61640614 -0.39761218 -0.0778131 -0.6012622 -0.40623596 0.24865466 0.5628498 -0.31994066	Water is an oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms. It has a role as an amphiprotic solvent, a member of greenhouse gas, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an oxygen hydride, a mononuclear parent hydride and an inorganic hydroxy compound. It is a conjugate base of an oxonium. It is a conjugate acid of a hydroxide.
2351	0.7364167 8.9871435 -1.6056917 -5.54471 -0.4636369 -4.7921314 -8.50805 3.1549597 -10.448235 4.7932725 7.026994 -5.783618 0.4982791 5.713753 2.0566514 -2.6074393 2.0039237 1.0832939 -7.0486183 4.3831463 -8.233614 2.5717673 -3.909266 -8.279791 -1.5223387 0.50061274 -1.3846054 10.155596 -1.7605691 -6.3250995 -0.78563577 -1.22162 -2.9154196 3.7165196 2.9667387 2.9509647 2.3864512 4.297057 -2.0861354 -0.6009029 -5.3847165 -1.1986645 3.7107618 -4.1303625 -5.4697533 -1.54911 7.71351 -5.1108894 -2.3686948 2.288801 9.114648 0.90337914 3.0181344 1.0026163 -2.837113 -1.4372895 -0.46336743 -3.936534 -7.4731784 -1.2338135 0.054051235 -3.5703242 0.8398668 7.6837745 -0.35162485 4.627109 -0.61742735 -1.9291933 0.1924662 1.5335387 -2.975991 4.48931 -4.0796914 0.66857535 -2.3073635 -0.99476314 -0.9724343 9.469952 6.010083 7.8846245 -0.6532435 -1.8249996 1.3171641 3.292677 0.034224212 -4.959221 5.405136 -1.1951662 14.220392 -3.684471 -0.6678705 -7.1582255 -1.4424891 -0.111407384 -2.389424 6.0486765 -4.2785673 -0.1222901 -5.569478 2.3803172 -1.8978387 -4.907135 -4.694064 -2.9000878 1.1032393 1.4586713 -0.7130143 -4.3208256 -0.87201893 4.1659265 -3.6481388 -6.0804157 -7.8392215 -2.2033482 6.576444 -3.4172344 1.4114089 3.2754135 1.0413512 7.4093933 1.677119 0.42202285 -6.6257305 0.7148092 9.089104 -12.015974 7.2338877 9.85846 3.2265222 2.439674 10.608267 -2.11552 -11.563093 6.344921 6.4539185 2.7120845 -2.4187708 -5.0718513 2.8311787 1.578367 -4.458147 1.1469437 0.9661541 4.4992676 10.893069 -8.36247 -1.5403315 5.4043264 -5.616193 2.3699472 8.192316 -7.059551 -11.1295395 3.1146023 -3.0422509 -2.1921318 1.7829762 1.495688 4.8613615 -7.9186225 -2.6581104 -1.6705277 -8.7547 -4.923952 2.5363176 -3.6492484 13.313946 5.795213 -2.9968746 -1.1101456 -1.4320533 -1.2293183 6.147889 0.08500615 2.9869406 -5.586913 5.4426866 1.6857724 -12.640996 -4.38067 9.259535 1.508294 -6.02045 1.2806665 5.7073584 2.4077966 -4.947512 6.492071 -2.6542034 3.4802802 7.8571525 1.206548 0.6749575 -4.626665 -4.4450636 -3.3853068 3.1052575 2.3117254 0.021495108 1.9266697 2.8514829 -8.361237 1.790382 3.7030463 3.7767076 1.4572635 3.484166 -2.2753444 3.2268493 5.172207 -0.17117399 4.40178 2.355618 1.2830223 5.349637 0.5259179 -2.5535078 1.2867749 0.3774572 -1.5747771 3.9108253 -9.383796 -5.872133 -4.364439 -11.128881 -0.20860052 4.655669 -1.905895 -1.6264629 0.068274654 1.8039793 7.215651 1.7034765 -2.0052142 1.5183364 0.9181067 -2.2196717 0.44136128 0.82657766 -1.7804761 -1.6972576 -4.2101836 -3.5453727 -0.93953943 -2.6934695 -2.2153747 2.3932576 -0.35292765 -7.5140114 4.069523 4.611471 6.003133 7.496692 -1.0236888 -4.316199 -0.2781273 4.881225 -5.7558 -0.4832314 -5.978244 -0.9337569 -0.23637395 -5.4710507 3.1877954 -3.421615 -1.6154015 -3.0957215 -0.78111434 3.9659543 5.7569942 0.42277697 -2.4072933 0.24721864 6.1119094 13.957782 -3.7072196 0.37506095 1.9181001 -0.47320324 -3.6956367 -8.913424 -7.618967 -7.0552487 7.0889893 6.445786 -0.7993652 5.0612826 -2.6323738 4.325188 0.90725636 3.20546 1.8217342 8.303032 -4.566366 3.4250917 -6.6641884 1.1006824 1.3027802 -0.39062494 4.403402	Bepridil is a tertiary amine in which the substituents on nitrogen are benzyl, phenyl and 3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl. It has a role as a vasodilator agent, an anti-arrhythmia drug, an antihypertensive agent and a calcium channel blocker. It is a tertiary amine and a member of pyrrolidines.
6857556	0.65349543 1.3262944 0.33939525 -0.18698199 -1.6304674 -0.93414336 0.39556405 1.0140728 0.25171128 1.3953068 1.8928186 -0.6638305 0.26178652 0.1924722 0.32224974 -1.5321394 -0.34246993 -0.4433928 -1.7125866 0.86384887 -1.829515 -1.1352865 -1.778151 -0.1292174 -1.4749578 0.31760135 -0.40842482 0.373784 -0.27456895 -1.3465291 -1.2045134 -0.7264122 0.6571488 1.0776757 1.2729534 0.48914248 -0.17224456 0.3093465 0.6044632 0.8975228 -1.1163206 -0.86151576 0.2462182 -0.03790093 -0.17426443 1.3998771 1.2240195 -0.9634761 -1.9075502 -1.1879553 2.0507314 -0.78089076 1.3003465 1.1482315 1.1932236 0.8162764 -0.1971107 -0.33511907 -0.9107376 0.062190525 1.1591625 -0.5581149 -0.20888194 -0.08342272 -0.32808515 0.60128146 1.039186 0.46115476 -0.23222095 -0.56617725 0.47578293 -0.0036492795 -1.3202418 -0.53560805 -0.6427442 -0.73879826 -0.56007165 -0.092078134 0.7019751 0.44417986 -0.38465655 -1.4758632 -0.7786563 0.11677235 -0.35966676 -0.73596305 0.42054307 1.2550696 0.6316246 0.3780811 -0.11482917 0.014200501 -0.4761831 -0.19221242 -0.99347425 0.5753973 1.8300095 -0.7119243 -0.15796746 -0.03800546 1.1215758 -0.24214235 -1.1334614 -0.07173484 -0.35469547 -0.39182377 0.099125974 0.25355387 0.5777815 0.6591723 -1.3380768 0.16440305 0.58037657 -0.044742044 0.9621175 1.0278116 -0.49101967 -1.6368234 0.7491128 0.48313314 1.2748444 -0.932878 -1.7356652 -0.3723422 -0.33055905 -0.49745074 0.9255913 0.7926527 0.29415184 0.4786126 0.08294206 -0.17714305 -1.0159296 -0.061843447 1.0288653 0.38040406 1.9564898 -0.5955165 1.4998797 0.11453958 0.30942634 0.5919122 0.37493834 0.89586204 1.6009893 -0.6190821 -0.72257906 1.8566277 0.54606766 -0.4222224 0.40536085 -0.090682186 -1.4220436 -0.7355287 0.3916938 0.31451416 1.1191374 0.12994187 -0.057744954 0.4329817 -0.11147296 0.68397343 -1.056906 0.45897928 0.40158337 -1.9697883 1.9180341 0.7452029 -1.426089 0.3528887 0.65138227 0.3702963 0.5089414 -0.3438173 0.500336 -0.3789355 1.2451266 0.8229098 1.5621426 0.09491424 -0.4763643 0.30278158 -1.0916 -0.69938064 -0.5896593 -0.0056878813 -0.9936341 0.70556146 0.9831897 -0.05487288 1.2131279 2.020206 0.23556083 0.33344144 -1.150598 0.4136542 1.2905953 -0.4950859 0.025971122 -0.14677058 -0.9417788 -0.68919647 1.4218574 1.8720108 0.19369318 0.20981121 0.4433117 -0.06104051 1.1270659 0.9532426 -0.6659217 0.89716923 0.06905723 0.3040195 0.9351093 -0.880402 -0.36400327 0.4358856 0.57722867 0.9227133 0.6604911 -1.4222965 -0.34092963 1.0948015 -0.9805905 -1.3335886 0.6647842 -1.0441725 0.10105984 -0.5145609 0.075559594 1.2172834 0.5722942 0.7068943 0.59975487 -0.41116822 -0.013026509 -0.2038534 0.40192434 -0.37359667 0.6880817 -1.2348621 -1.2160344 0.2763507 0.23819952 -0.1599451 0.68376327 0.7943893 -0.76647913 -0.11450344 0.508499 0.25790328 0.8465605 1.2176183 -0.023042459 0.085126236 0.12424107 -0.9810714 0.5817223 -0.29619583 0.40597817 0.07080664 -0.14016743 0.34829417 -0.037299715 -0.64023507 0.23415002 0.3519959 1.529176 0.33356264 0.32343882 0.911526 1.042541 1.2043017 1.4388402 -0.026107904 1.7516097 -0.0128683355 -0.28331497 -0.14337882 0.17020653 -1.0047989 -1.4743195 0.28949377 1.8777759 -1.3072736 -0.6390612 -0.006364941 0.3257761 1.0412706 2.2885082 -0.40080535 0.92441756 -0.9985367 0.54280394 -0.8260056 -0.48430145 0.9427239 1.5386323 -0.49892867	Hydrogenvanadate is a divalent inorganic anion obtained by removal of two protons from vanadic acid. It is a vanadium oxoanion and a divalent inorganic anion. It is a conjugate base of a dihydrogenvanadate. It is a conjugate acid of a vanadate(3-).
147806	-2.186144 6.454801 -2.349439 -1.3386517 0.39335352 -7.040434 -5.4336944 2.1603088 -2.7516763 2.3966331 2.8828392 -3.5486636 -0.2917288 5.9324985 3.2915602 -1.381419 2.3022823 0.34856552 -7.8816833 3.4180865 -3.187734 -2.2157311 -0.9788443 -3.6679173 -0.30971733 0.17694882 -0.4134562 5.4409604 0.13676088 -3.5479045 -0.6657234 -1.8030088 3.0670013 2.3687088 0.73508114 2.680377 2.6668742 1.1550461 -1.481405 -0.99582773 -3.6607378 3.2952955 2.842387 -3.2908072 -1.8592818 -4.4200306 5.5986443 -3.0368633 -1.137678 3.3267338 5.980025 -0.5238666 3.5404282 1.3588842 -1.0023158 -0.18389654 -4.693554 -3.935678 -4.44875 0.4502038 -0.005685203 0.40852278 -1.9330602 1.9033123 -0.9463527 1.6192626 -0.0058021545 2.170647 -1.483175 1.3760656 -0.42395437 2.9030697 -1.2481337 1.2658098 0.46317977 -2.3488264 -4.8933644 6.704513 4.6908183 5.054211 2.3376472 -2.7871108 2.1633053 -0.58345675 -2.2584102 -1.8492768 2.456554 -4.0541296 6.7531977 -2.3569117 -0.07024485 -5.7258887 -0.6100172 0.9298862 -0.40195668 0.74891114 0.16312458 0.8413126 -5.102372 -1.4659139 -2.0388994 -3.905841 -5.5111384 -1.5200775 5.700085 1.7687832 0.13485646 -3.6435792 1.9169663 0.08960536 -2.2360723 -3.4443734 -2.7396045 -2.5979064 6.9088817 -4.1263676 2.9144368 0.34786308 1.4793938 4.6948605 1.5943527 -0.5156538 -4.8921556 -1.5462894 7.4848127 -6.937767 3.974083 4.532706 -0.8251128 1.4178394 4.0943375 1.2895217 -6.3376865 2.06319 7.3881297 4.477416 -1.0570458 -4.8556185 -0.16788334 5.7141476 -1.3854499 -0.13296089 0.06122316 3.9618099 9.628189 -4.6992283 -1.059235 1.021865 -6.340118 1.056048 9.188255 -4.952258 -11.70304 2.3836105 -1.5769331 -0.50857115 4.7872763 -1.334346 0.42776692 -7.7918277 -2.0458212 0.16236044 -3.305238 -2.049816 4.36958 -1.1141771 10.850446 3.288953 -4.3221254 -5.157219 -1.1058463 -0.35061264 6.3941007 -1.3344958 2.6494687 -3.8854961 3.3502567 0.6028966 -4.4599633 1.9567388 4.487388 -0.068071514 -7.0248284 -2.1943827 2.2875197 -0.109988526 -4.715525 1.1953267 -1.2136953 -1.0538237 3.7378342 -2.3556898 0.13585979 -0.77874184 -4.8475633 -1.7086569 4.2609982 -0.98460054 -1.2285752 0.728649 1.650171 -9.307082 1.1824052 4.2334924 2.4789922 0.7446625 0.21300945 -3.0047865 5.431283 2.6954994 0.20902142 5.636247 1.0416613 -0.97083604 2.9538112 1.9315548 -1.521062 2.6373167 -0.48950988 -3.7688866 2.806622 -8.883 -4.551806 -1.6655442 -5.4637623 -1.614774 4.299112 -2.0084772 1.3576791 -2.6415825 3.5876977 7.150717 4.3836403 -0.03159648 -3.1589813 -1.2801754 -2.713653 0.1579661 -0.05353511 -2.7852347 -1.7582161 -5.9875083 -5.355828 0.7443942 0.23454122 -2.8294258 2.1072161 -0.83862007 -3.9593406 0.28461412 2.5132651 7.0049286 1.8696451 0.379169 -2.673529 0.9270165 3.791021 -4.698564 -0.71112734 -3.6661973 -2.5070415 -2.6783867 -4.688584 1.9532229 -6.2108073 -1.7268379 -1.5599704 1.1724858 0.06532175 4.265267 2.6355746 -2.7630072 0.90497875 6.8700223 8.833315 -1.8855802 3.3380175 4.6504097 1.0036006 0.2464382 -7.901901 -6.732244 -4.2124114 7.381465 3.9182317 -3.8977563 2.0459642 -1.5848483 6.18583 1.0418247 -0.56124806 0.2590115 7.1116133 -1.5667714 2.2753873 -5.2104287 2.8424578 -1.5073816 0.68917716 4.9276056	2,3-dihydroflavon-3-ol is the simplest member of the class of dihydroflavonols that is flavanone with a hydroxy substituent at the 3-position. It is a member of dihydroflavonols and a secondary alpha-hydroxy ketone.
49875685	-1.836494 2.6564457 -5.9063993 -2.1773047 -1.3021024 -11.671468 -2.1870353 3.7675774 4.1746216 1.6899788 13.616686 -10.889081 -2.260013 13.012913 9.63048 -3.1194744 6.4673276 1.3863 -20.067059 4.7321534 -5.867174 -12.409899 3.8839438 -3.7854686 3.3741007 -4.17017 1.3941467 11.403814 -6.6518736 -3.0095754 -3.9915597 -2.3651237 3.7160692 8.513094 1.8251433 6.8937483 -2.1987221 3.2619414 1.1642945 -2.84688 0.27414155 -2.3704433 -2.0832639 -8.01735 0.15078656 0.8649589 12.728675 -7.347601 -0.8441036 9.081843 7.506106 3.78549 7.441374 9.633087 -3.5703058 8.911128 -11.520541 -3.0566297 -5.464858 -5.7837133 0.030160552 -2.9091935 -2.1718812 -2.0657318 -6.1652656 -0.7048408 5.798803 8.814516 -3.5049822 9.18157 8.085413 -7.4926157 -1.7100096 -1.1253711 -5.77687 -10.165389 -9.92533 13.754857 16.177832 14.291853 0.24943358 -9.766211 -5.1556444 1.5328898 -0.97426414 -1.5739379 -6.0178175 -0.6383166 11.116807 -1.2224727 -0.76840353 -6.200613 -6.5205274 1.6516417 0.37535733 7.282163 9.535034 -0.3492713 -6.312945 2.9767838 -0.94387245 -10.042035 -14.828851 -0.71811026 7.1873126 -1.4543127 -4.3879037 -2.2194345 3.0262735 -5.541963 -14.302717 -0.56292546 1.105817 -2.5226345 8.127415 0.20212156 0.32538313 -5.4306746 0.22693095 14.005007 10.667439 -1.5574211 -10.7557 -8.979978 9.58952 -3.6990502 9.652101 0.8657589 -5.83572 5.4497175 3.3998835 -0.32931876 -8.49111 0.5072069 11.98302 4.6324306 5.418168 -6.6636605 5.993397 11.45498 -7.9068723 -4.6764784 -3.944437 5.1332965 13.807789 -2.2865717 -7.377615 3.9914696 -6.7966228 -2.4542842 12.802811 -6.501317 -17.877598 0.64478624 -4.0575223 3.5966508 10.7012825 0.07644061 -5.0524826 -4.385286 -2.327307 3.855868 -5.11708 0.7997651 8.971849 -10.302386 16.089136 5.5555305 -4.6933184 -9.529574 1.9819769 2.7856236 8.836032 -5.04953 -0.651575 1.8779935 8.486627 3.6627588 -2.2409787 4.832317 2.4881933 1.3981872 -10.467655 -5.260455 2.0717297 -2.9403021 -6.0870585 8.048282 2.7618577 1.3357475 4.9497685 7.462551 5.074097 3.1128657 -11.408286 -2.8433816 8.12888 -4.2046266 -2.835256 -3.0275881 -0.71461964 -16.688694 8.7086935 9.723471 0.47729698 0.8533485 -0.16414154 -1.22043 8.703964 5.4056225 -4.437736 10.861244 -3.070242 2.4315562 4.8855696 -2.1627197 1.1951644 3.7300236 -2.9398627 -3.1982858 -0.6038353 -9.378135 -5.146959 3.128514 -4.7071877 -7.9829373 8.879279 -3.538484 5.8210316 -6.3407083 7.77009 12.401758 1.0312262 3.0677242 -4.772799 0.20452183 -1.791954 -1.5556792 0.5287821 -7.020485 0.58412075 -10.634513 -8.965721 -0.18677646 3.2419634 -0.347878 7.9400563 -1.4645345 -0.27523217 0.7366228 0.30971053 8.679326 5.176752 1.9589652 -6.862205 -3.6896267 2.7231672 -8.532194 4.672116 -3.95645 3.1855795 -11.69221 -1.8937229 5.8110337 -4.396323 -0.364928 3.0350246 6.0434685 2.505191 7.849309 8.90496 -1.8132094 2.208978 19.607101 13.363663 -0.3054313 9.065644 4.2010126 5.060443 -4.6094685 -14.763329 -9.134181 -10.275774 7.828935 16.27102 -12.566318 6.73249 -1.109658 12.101156 3.301753 7.5949907 -2.4555326 12.179165 -2.0642767 0.69031185 -8.394462 3.3984082 0.62872183 10.185139 4.4817247	Alizarin cyanin BBS is an organic sodium salt that is the disodium salt of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. Used as a hematoxylin substitute in H&E staining. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate.
85993300	-0.6404774 0.401186 -0.03527251 -0.44131655 2.7328825 -0.810393 -2.5538259 1.4430733 -2.4992678 2.713667 1.5198929 -4.6016626 1.3437037 0.049635112 -1.4656881 -2.6820216 0.54541916 2.6623394 -7.05285 0.27559447 -1.5303745 0.99189115 -1.1681299 -7.005767 -1.2267647 4.8287277 -1.5613447 3.693267 -3.9543803 -3.2859008 -0.24626249 -1.3295541 -0.22829656 4.3614054 4.122807 0.05983074 -4.277236 7.6169267 0.7298131 1.5024414 -0.14860758 -5.5595756 -2.427234 0.24267912 -6.731046 -1.6333088 -0.9521703 1.3911754 -1.2511916 1.9581814 3.4434295 2.1259584 3.3401887 3.9033892 1.1350089 -3.054603 1.0789125 -0.4744213 0.06386685 -3.3175485 -1.7991537 -4.6686883 0.9322275 5.9919634 2.5680528 0.7196736 -0.8022729 -0.6452711 0.35060462 0.75655043 1.0115291 -0.18294483 -3.6042593 2.2113101 -3.0462792 -0.24957766 -0.95632666 0.90574557 2.1584885 2.105833 -1.6786784 -0.20583352 -1.104542 6.9867764 -0.4102527 -0.26813263 2.2248385 1.8941987 5.3770685 -1.1006098 -0.42524707 1.6351347 1.0487337 -0.43506598 -0.88134897 -1.7806833 2.23146 -1.6278576 2.6488962 5.5288143 3.9398959 3.479374 -1.4033657 1.6460358 -4.7221966 3.4665287 3.4476254 1.3176275 2.0085495 5.450615 -3.0369747 4.207805 -4.0015793 -2.4173157 -0.51809794 0.4363187 -0.4970447 0.48128963 2.919723 4.836296 6.2650642 0.019146785 -3.3789175 -1.3360168 2.2982848 -6.540641 5.235546 3.0466714 1.1628642 4.2250776 5.113275 -6.1755843 0.017029468 1.6474367 2.5960548 -2.2369466 2.2191608 0.72482705 5.173615 -0.25166196 -4.078574 1.1217825 4.6744547 2.998277 6.1206703 -4.653539 -4.0866 5.8111067 -6.3215237 -0.16726947 0.87925076 -1.8864584 -1.8220091 1.771223 -2.3787987 1.9033813 0.61223376 5.2653985 6.0445166 1.459232 -2.6169605 1.8739843 -2.4314167 -2.1678777 4.706745 0.31978244 2.2492428 4.9264708 0.15582371 1.7511492 0.42538533 3.908347 0.5248353 -1.9068451 1.2484379 -1.9009216 7.82241 0.5259925 -6.598027 -6.5128226 0.6362766 2.2477458 0.14022942 -2.4676738 4.6885324 2.7825298 -3.2754388 -0.5271835 5.1171603 4.0792565 5.396131 6.009588 -2.4508166 -1.3328868 -1.855333 0.93377745 -1.3555315 4.1965837 5.081729 -0.46292892 -3.4861052 -1.1249549 2.487234 0.9426884 0.16814636 -4.8897147 -1.5425458 -0.85139996 0.7585012 -0.42381424 -3.6335006 2.8093538 2.794156 -3.6422868 1.9465201 1.456616 -3.612261 1.7814153 4.4162583 -1.886144 -1.2323015 1.6555663 -2.042151 0.91600406 -8.798826 0.46430773 -2.266164 -2.4801455 -2.699839 4.880643 -1.703079 3.6212468 -3.1523352 -2.3574407 0.3508746 1.9329469 4.7049785 0.07772836 -1.5286489 0.24189423 1.3470238 -3.1156209 2.3336573 -2.3061645 -0.27427948 1.6594018 3.447867 -2.6728227 -2.3779204 4.527574 1.2658818 0.8275046 1.2403529 2.971294 0.06368696 0.16817209 4.040317 -7.176096 -2.578773 -3.2996333 0.4653248 -2.5914428 -1.5715525 -3.7917225 3.6328878 -1.1595306 3.218678 -0.9735956 4.3129764 -1.4022685 -2.3527107 -1.6448474 2.3847067 4.9443774 1.7677398 3.7188199 -1.311451 1.3956821 3.7019734 -3.456876 -4.2030854 -3.6383116 -5.388449 -2.0552328 5.417867 2.1958454 0.92702186 -0.65121794 3.268528 2.4617708 5.8227262 1.9008552 3.1193485 0.03446088 2.1268754 -3.3157878 1.9731312 1.9336978 3.0662506 2.4057808	1-cyano-8-(methylsulfinyl)octane is a member of the class of aliphatic nitriles that is nonanenitrile in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is an aliphatic nitrile and a sulfoxide.
70678724	4.3272467 18.66317 7.693815 -15.322157 5.0597677 -30.978668 -2.653079 12.206603 0.11960703 9.186101 11.404566 -23.770342 -8.190106 2.1770036 0.13823377 -9.015463 -0.7736864 2.424798 -40.55826 9.836868 -20.9288 -22.838703 -9.315341 -30.226112 -15.717851 19.678766 4.5977488 19.980946 -10.107396 -16.282278 4.1023993 -10.905762 0.056540698 20.349754 29.511173 11.997887 -13.558937 34.959743 -5.564763 15.685881 -17.282751 -16.065807 -5.0061827 -4.8631167 -23.336329 1.0027972 -5.284807 12.975701 -3.5069933 30.777689 22.785488 5.783062 19.793932 11.092773 25.491669 -13.817607 2.1413932 6.988594 -4.054329 -8.524852 0.7080941 -29.891674 7.547336 29.807413 6.4858584 1.283667 3.317173 0.6935392 2.5006208 -10.366472 -0.13368826 1.9813724 -18.129225 16.17827 -4.5830574 -2.9390655 -16.92831 19.755959 2.0080485 5.7593637 -21.59484 -12.503352 -2.7947319 15.207462 8.215963 -4.607069 19.09282 10.524408 31.43358 -12.519223 4.2463217 8.689873 9.121527 -1.1300236 1.1539639 -2.7327852 11.423153 2.6452885 10.01144 13.432773 20.686506 11.6092825 -22.386942 -3.9336057 -6.912203 9.7165365 1.0797433 8.979325 8.67455 21.296541 -17.933582 12.920753 -11.621228 -3.8726926 17.912548 -10.868622 -7.581486 11.988814 22.79822 25.442564 31.690746 11.11707 -29.83884 -3.6602104 11.917875 -43.44029 27.96425 30.852531 -9.33372 18.995201 23.310823 -7.249951 -18.613201 21.53804 33.985435 -2.5795317 14.163148 0.57125217 39.732292 7.8298836 -19.819487 1.2472554 4.973072 13.52727 42.27258 -34.987347 -15.122299 34.68329 -26.62758 4.89467 16.61809 3.9125926 -23.24783 8.883947 -9.516065 12.840807 29.448849 29.56027 43.73861 -5.3690248 -32.88404 6.0923433 -19.944609 -15.465746 20.004032 0.1254612 38.54315 20.868511 -18.421509 13.596956 14.630985 30.757874 4.374177 -2.7668018 -8.143053 -0.91557837 38.917686 22.923237 -26.478231 -29.673046 -7.7088084 4.381792 -19.055716 3.7586453 15.447608 4.76477 2.1928327 -6.834334 15.187482 17.333212 10.805927 31.021408 -3.7954483 2.3125577 -1.0709474 10.0264845 2.803122 14.456239 8.592063 2.7623756 -12.508924 -2.9859388 12.948726 17.96203 10.73685 -14.134224 -1.4286721 2.7859266 3.6161256 10.528899 -2.6954823 -4.8151636 2.224811 -17.577398 -6.677744 6.950645 -17.310703 -0.273808 23.444075 -14.0668545 -9.754465 7.1458645 -8.345947 16.878044 -37.5943 -7.1441073 -18.63673 2.3123555 -9.614436 19.477127 0.22069037 7.1706576 -9.618331 -5.3119187 0.8900764 -1.2059939 31.92626 0.2952168 -18.784933 -2.2295742 -4.4528346 -8.186118 6.248377 -7.463359 19.357567 9.588052 3.7101326 -12.107482 -9.104804 12.328718 14.577402 1.5039908 -6.842475 12.870496 8.372894 2.7884455 10.256181 -28.294523 -18.23385 -1.5619229 -1.9483314 -15.084259 1.5623587 -9.408822 14.314438 -3.1134083 8.518087 -8.389366 24.274334 -9.431612 -7.9233794 -6.213795 0.85094213 1.943258 18.815027 34.624287 -9.825919 -17.546787 20.164373 -1.7368541 -5.5949326 -7.595883 -6.3350425 -3.661469 28.931244 -0.45870164 -2.7718904 -5.533842 21.75861 13.234 19.35471 -0.19837138 28.467482 -5.353821 8.980014 -28.134909 6.0004683 -3.2265885 17.303875 13.848889	Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0).
129320372	4.23107 6.798406 -0.26512536 -8.034241 -2.9406998 -6.2279716 -2.1680415 7.712729 -1.1611335 8.937683 10.46938 -5.224555 4.482633 4.225878 3.7880929 -8.708837 3.497985 0.94671524 -13.587417 -3.8359559 -2.997955 -7.9339933 -7.082892 -8.6783495 -7.266335 -0.7807735 1.879479 15.856151 -6.238602 -7.121032 -3.1857114 -0.9016168 2.025293 2.6365461 11.848222 5.454339 1.2148116 6.68253 -0.6538374 -0.5762751 2.119515 -1.9068978 -1.0345082 -9.561804 -9.142231 4.8390245 2.9183204 0.1809673 -2.3588347 1.8289156 12.250217 -5.4124637 10.006456 9.371434 8.765734 -4.499123 -3.350079 -4.4295316 -5.3046517 -7.846927 6.4799657 -6.510331 1.9306009 11.143288 -2.87863 4.4106684 4.230726 -4.300538 9.677437 -1.2547417 5.0201387 5.7262177 -13.842115 2.8618605 -2.925622 1.1638904 -10.187919 2.866096 4.287667 -4.8201857 -5.9587927 -2.626772 -4.0936327 1.6230431 0.63820136 -0.04012835 5.127615 -0.05431238 7.910112 -1.7117642 -2.0833464 3.2050138 9.265798 0.22510418 -3.6648402 1.099639 10.357126 -0.97200024 6.4913797 -1.3645611 6.589959 1.3476965 -8.155617 -4.6169815 -7.319846 2.3365211 -0.6704685 -3.8098135 7.852965 7.519999 -7.0431795 0.41218925 -10.5201 -1.1011598 1.740537 -1.4917216 -4.757919 0.5124458 7.1652737 10.446934 12.1778145 0.8089035 1.6768115 4.56013 2.9205399 -17.423803 11.66962 11.572664 -0.4800989 10.92343 6.3665123 -1.1514931 -11.386011 7.333435 11.094148 -1.2015994 3.8684707 3.2934864 19.67033 9.505509 -5.334386 -0.697528 -3.213501 8.282758 9.057386 -23.451359 -0.61444217 8.307679 -14.216987 2.6342726 -2.8348205 1.4304512 -17.436403 3.554168 5.075799 -0.12538987 7.646716 14.849634 16.182467 -6.01251 -13.655461 5.3181596 -6.1153073 -9.070154 3.7905648 -3.5808287 3.7336495 9.326343 -11.182701 2.3919694 6.9403005 13.206941 0.17678115 1.6477613 -6.880662 -5.1592793 14.803035 9.758574 -0.14330009 -6.149932 -1.4308046 1.6476148 -8.600633 -2.3383532 6.7011766 2.0478709 -3.118678 0.09665588 1.1289743 1.4351593 1.1260006 15.7169 5.111223 -3.2198122 -1.6763172 1.2348664 8.522754 -0.561961 -1.4785602 4.1781836 -5.387676 -1.2322872 6.8257413 8.674251 1.124248 0.025156401 2.2189481 -2.7063155 5.6065254 4.429712 -6.6367083 1.9423254 -0.957167 -8.059389 1.6745677 -2.4784033 3.55339 0.380508 11.908104 -0.25134924 -2.0845258 7.3172846 -7.451165 5.186186 -11.757881 2.4395518 -3.3745282 1.7170637 -1.2557119 1.8492763 0.16523543 5.225424 -3.9232755 -6.0923195 3.6650047 -0.028767832 6.405771 -7.818745 -4.5847206 -8.27444 0.8015024 4.3440533 0.81483954 -6.496056 1.9105291 3.5157514 -0.31556934 1.1336104 -1.615055 7.066203 3.086606 -0.67664915 2.0317311 0.5954998 1.9724166 -1.4723824 3.9476788 -8.0333605 -2.9192345 -2.70073 -0.94799227 -9.220751 -2.9076912 -1.6701374 2.9417465 5.024852 2.596193 3.3185492 4.9475665 -3.6547332 -4.320181 -0.19088806 7.4418316 0.4577158 3.9922996 8.40366 0.28209484 -3.7205603 4.3533473 2.0746765 -6.6072392 5.8089843 -10.09074 -2.5860503 7.2392473 -3.7938395 -0.02381267 -3.5198014 9.039761 6.1558657 10.520217 4.1244135 5.4936166 0.6092787 1.0025163 -6.2277594 -1.7492731 6.4718146 4.0137553 4.503043	Nerylneryl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of nerylneryl diphosphate; major species at pH 7.3. It is a conjugate base of a nerylneryl diphosphate.
91826599	0.31486994 4.829514 2.5933096 -2.626909 -3.7300258 -8.269311 -0.99860114 0.27617067 3.0027366 2.5978591 2.6183674 -1.6552709 -3.6381433 1.0847224 0.120631635 0.023530982 2.0409753 -1.2794132 -8.846295 4.3407764 -4.3030553 -8.691758 -6.3247437 -2.1136057 -2.902909 2.9873378 2.2461505 3.9136157 -0.178389 -3.2072468 1.0691739 -5.386009 -0.06662421 4.295228 6.93594 0.92372525 -1.8050742 4.6111608 -1.0946234 1.7297814 -5.8233495 0.95222914 2.3012297 -0.28693274 -1.7462854 0.8493518 -0.06487202 3.0606182 -3.557949 6.4551616 4.8946342 -1.8882953 3.5878806 1.1260083 3.2606096 2.5310721 -0.055602685 5.5218806 -1.473835 -0.3499442 3.7380497 -3.4173973 0.71048075 5.7191315 -2.663739 -1.9017153 3.4881008 1.6352764 0.3140428 -3.0055633 0.041184902 2.5433216 -4.8228135 -0.30835217 0.5624516 -0.9554106 -3.783844 4.1899395 0.5826363 3.1744266 -4.0565205 -4.290038 -0.8363771 2.2804024 2.808278 -3.8947892 3.8128328 1.8170419 3.6180935 0.5623896 1.1169187 -0.61168873 -1.5960149 1.0175389 -2.3725517 2.5836766 2.4169598 0.6248788 -2.5759432 -2.1252503 4.305823 -1.4776747 -5.4785852 -2.049879 4.058613 0.6600906 -1.475383 0.43387982 -0.036063187 2.4413166 -2.9597483 -0.08371942 1.9551594 0.5023815 9.025145 -3.0354955 -1.9270781 0.6306618 4.6790667 2.2081895 2.3868494 0.8872806 -6.16295 -1.5523131 2.5548143 -6.438612 4.4696636 5.8532534 -4.1730638 2.755204 0.24552223 2.8077915 -7.4131417 4.4249406 8.753794 0.36383244 2.4178948 -0.72454125 8.841343 4.122796 -1.4284284 -1.3220462 0.8628092 3.5121567 6.3274674 -5.159902 -2.5501654 6.0238185 -2.6002493 0.15457685 0.54209805 3.6918368 -5.7773833 0.28513667 2.0524592 2.9692163 8.490192 4.390946 5.027039 -1.9977777 -6.4288106 -0.4952253 -3.1387362 -1.6610748 0.4149825 -2.8388567 9.9972925 1.7841328 -5.571208 0.45543197 1.6872882 4.0416846 3.0322242 -2.4026291 -1.3602515 0.99231356 6.768996 6.3656793 -0.8851608 -1.6757388 -2.5134394 -0.8763748 -5.5651407 2.23405 0.95704377 -0.8342491 -0.29165602 -0.67953604 3.251432 1.6578221 4.5052347 5.187053 0.87121904 0.9356612 -0.8806568 3.9666014 4.0938234 1.6087826 2.073586 0.6342941 -1.1726425 1.6060741 3.0926695 5.738343 2.2452762 -0.6064124 2.3938851 -0.68525326 1.790272 4.021813 2.7487736 -1.0357085 -3.3434157 -1.8902513 0.49472803 1.3861575 -1.9595488 -0.8356389 2.5966346 -0.22206548 0.93587434 -0.17261186 -1.10977 5.002601 -4.8926244 -3.8754086 -2.8579319 2.5455859 -1.3251283 2.969453 0.1543132 1.579893 0.27882066 0.92455184 1.7900774 -1.6795714 4.165867 0.5752938 -4.321096 -3.8670912 0.73988795 0.1894874 -2.6933608 -0.19387168 4.1191754 -2.034876 -2.1533046 0.37527433 -3.1318483 -0.71950686 4.4966097 1.3025362 -2.5327165 4.3742023 2.2224977 2.7079678 1.5200438 -5.3973427 -0.08043459 1.5621667 -2.3951998 -1.9342508 1.5462198 -0.13045344 0.88919747 -1.4842921 3.4275951 0.33273524 5.135994 -1.6283213 0.9351719 1.4319019 -1.640034 2.000806 6.4667454 4.333627 0.9338922 -1.7249664 -0.77594244 1.2589768 -0.88504726 -0.8235143 -0.6613349 0.57675904 4.5489135 -3.8769953 -5.1211753 -0.1451564 5.042389 1.6339072 4.7910886 -4.7067995 9.210028 -2.8216755 -1.7973918 -8.684626 -0.8568029 -2.8719373 5.266704 2.9975257	8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 8-amino-3,8-dideoxy-alpha-D-manno-octulosonic acid; major species at pH 7.3. It is a tautomer of an 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid.
13830699	0.68197656 10.044599 0.5561429 0.6154458 0.8326919 -14.517843 3.4143941 2.7418268 7.1132665 3.3831692 1.8647829 -4.35654 -5.771023 7.5207973 2.000327 0.2891896 4.4099145 -3.2427802 -16.182379 9.820287 -6.359079 -10.273268 -8.642513 -2.1489785 -8.191681 1.9921336 1.1241907 4.3286147 0.7303239 -2.3054364 -0.20634331 1.5055019 2.7011497 5.6449513 11.903752 0.9016981 0.32930124 5.943647 0.082569644 -1.2689409 -7.8928623 2.81287 -3.7492304 -2.376269 -6.1291847 1.4377933 1.5852875 1.9047486 -1.5643564 8.712757 7.4636583 -1.3728743 6.0023713 1.3614091 10.6834345 -0.68052435 -2.4143572 4.252073 -5.2512407 -4.1557093 4.1960964 -5.8767776 4.069471 7.928025 -3.7011318 1.6336261 0.9279682 2.5021782 0.8619499 -2.8793526 0.4244631 4.3182287 -9.029287 4.146039 1.8467073 -1.2691686 -10.542804 7.0325866 0.017733365 1.8510238 -2.9044552 -5.7027454 -2.7517364 0.67316484 -0.3861115 -0.784719 8.329753 1.5321668 6.058605 -2.540294 -1.3652546 -2.1675155 1.0270078 0.45795113 -2.07465 -1.0071468 9.292083 -0.29434568 2.8785872 -2.1096864 7.6251554 2.5950427 -9.60795 -2.0687895 3.9353046 -0.9177904 0.35387048 1.7761112 3.5923955 3.9620962 -7.0733776 0.6404212 1.5294861 0.17178145 8.255777 -4.939915 -1.75431 1.6036954 6.1190014 4.1688795 6.352008 1.5809921 -12.937986 -0.48504892 2.2696955 -8.795974 9.826878 6.541162 -7.1863823 6.7779293 1.6495763 4.148888 -7.6210966 8.592542 15.187819 1.3241006 7.710146 -2.9250188 10.308719 8.303266 -2.2321398 0.9281678 1.0532424 2.7438498 13.688336 -5.7097344 -4.652744 10.958918 -8.843826 2.83364 9.220553 2.1430094 -9.936883 0.5939441 -0.90900993 5.0643773 13.570094 7.4714456 11.886065 -4.485045 -8.552197 2.323497 -8.815372 0.3801242 2.4203978 -3.685491 18.002123 2.5991936 -7.589891 -1.8674657 6.766287 8.777337 6.3762317 -1.8975161 -1.0858144 0.07983379 8.875606 5.526265 1.5416327 1.8615999 -5.973201 0.15106104 -5.87766 -0.6297088 3.3491423 -1.9097694 4.6531124 -5.2159605 0.7945125 -2.523948 4.8206944 5.600605 4.4838386 0.1762037 -0.5004392 5.810004 3.2384474 0.30002713 -3.6294293 -0.5856454 -2.0432162 -2.2876074 6.7447147 6.7975464 4.8977566 2.8080697 -1.0704528 1.841227 3.7899075 8.62974 2.9554102 0.2602322 -4.7108526 -0.12754902 -2.1225047 3.3728788 -2.4230897 3.4127076 6.581173 -3.2345827 -4.493217 -4.0306153 0.15129578 6.450841 -1.258918 -8.361839 -5.1669273 1.8047748 1.9266282 -0.40586993 1.1167647 3.2179224 -0.5564475 3.2482865 -3.4394474 -0.949986 7.47042 -2.4396095 -5.793776 -3.3795116 -2.0975902 0.118785515 -1.2240988 -0.65074825 7.5128937 -0.34540895 -3.0746577 -4.1502995 1.209713 -3.0326784 2.1548877 0.9139402 -2.971903 3.957138 3.7506857 5.819541 -1.6300739 -10.041171 -2.9512696 4.3806195 -5.0054517 -2.5694144 1.1750642 0.09052557 3.1857367 -2.322896 5.423206 -0.23850003 2.9232697 -2.5529776 0.06418488 3.3297465 2.1783116 -5.281912 9.607144 9.077536 -2.4632056 -8.839833 2.438404 2.860882 4.6433473 -4.7731304 -2.5900548 -0.8490244 4.585743 -7.61648 -0.37192333 -4.1299663 3.8071804 -0.25127167 0.8367344 -6.83643 8.45407 -1.8917931 0.5654959 -7.3668737 -3.4175282 0.11645876 6.44755 3.1922536	1D-myo-inositol 3,5-bisphosphate is a myo-inositol bisphosphate in which the two phosphate groups are located at positions 3 and 5 It is a conjugate acid of a 1D-myo-inositol 3,5-bisphosphate(4-).
25203524	-3.528864 2.507279 -1.2067382 -2.6209023 -0.13603003 -8.567369 -7.1982307 2.6838505 -0.6097592 1.6285499 8.726881 -9.959252 0.25169367 12.960571 7.643559 -1.532025 4.8189635 -0.029361997 -12.11379 5.3730917 -4.1078186 -5.3019247 1.3933992 -5.9547777 1.6357626 -0.29713452 -2.380846 7.404497 -3.5094147 -2.9215474 -0.60932446 -1.5335118 5.0852885 3.9537773 0.112972654 4.8909063 0.02117332 2.1622503 2.0767457 -1.3690073 -1.2433438 1.3428062 -2.1227274 -7.58533 3.757906 -2.3556807 9.118435 -4.8245893 1.8726183 6.92452 6.927916 -1.3024298 2.8461616 4.730405 -1.1486715 1.8006632 -6.734553 -5.348231 -3.9746194 -0.7283742 -3.7496839 -3.1156578 -3.3702033 0.28839746 0.23009673 -1.1711669 1.7280037 2.8495913 -1.4224567 4.5675745 4.379694 -1.5401254 -0.45569128 1.0481611 -3.4910197 -4.271757 -7.919963 11.156207 8.521212 7.6987147 1.1769712 -5.588564 0.3282802 -0.06937341 1.6166633 -1.0668005 -1.051642 -2.1860914 10.228081 -4.395923 -1.8845767 -7.0634623 -0.5875081 -1.6003691 2.5246975 0.8556806 1.8607559 0.36253923 -4.6438365 0.80477583 -1.22798 -8.142843 -7.4236035 -2.5119085 5.105426 1.4183625 0.30908656 -5.2437773 3.0550394 -0.75225633 -5.056613 -1.3757346 -2.4676108 -0.6881759 8.65855 -3.547729 1.0329723 -2.3120446 3.347816 7.1871676 5.405945 -0.17834084 -4.777962 -3.2968886 8.230618 -6.8577275 4.7363343 6.517693 -4.9226665 1.2361417 2.8011775 1.5631924 -7.860684 0.19062266 10.797589 6.7636642 -1.739407 -4.6172905 3.6484435 8.250004 -3.4568043 -3.0402913 -2.8678458 5.475884 10.975179 -6.4013786 -1.1382962 0.5439708 -5.729364 0.21441364 9.466379 -3.3476584 -14.760233 2.453524 -4.5663495 2.920739 5.9442124 0.6338698 -0.4430502 -8.093456 -2.8513427 0.37205422 -1.610768 -3.0065844 12.015429 -4.1105685 10.181304 4.7732854 -2.8463445 -4.2685885 0.5859051 2.553682 6.4596577 -3.1581547 2.3680599 -1.3573688 5.248907 1.4040536 -3.5179634 3.1187217 4.7461734 -2.3502526 -9.347308 -3.8519087 2.9942038 -2.4396973 -6.854773 4.416056 0.11099624 1.8782085 4.8764844 -1.7229184 0.5105632 1.1979005 -7.825745 -1.2784672 3.7596202 -2.8180256 -2.3421311 -2.395337 1.5782362 -8.360017 1.506635 3.3020327 -1.2950577 -0.10022963 -1.2232571 -2.1995263 5.0127463 2.803237 -2.8025832 6.744461 0.6793903 -0.045477986 4.5868764 1.2925261 -0.81114936 6.0861273 -1.2144659 -3.5150962 2.117642 -9.370961 -6.19069 -2.970546 -5.915702 -1.0592055 9.079976 -4.3646674 1.9093875 -6.553546 3.4951353 10.469255 3.2888288 -2.8063197 -4.274743 -0.99493533 -2.6412332 1.4472783 0.6553779 -2.258129 1.0407608 -6.962266 -6.0878983 -0.24709122 1.9295626 -2.6897345 4.8727956 -0.021925613 -3.2220516 1.504246 0.8930488 5.890437 5.139075 0.6753574 -4.3990355 -0.9332139 2.9423435 -4.997979 1.4588697 -8.137568 0.43445194 -5.6426105 -5.199176 5.817623 -8.439727 -0.08452208 -2.3235064 0.7069941 0.34865054 5.7202044 4.38723 -3.4192724 0.33989143 11.664366 10.390511 -2.1409957 5.4620466 5.6794972 2.495526 -1.2233975 -9.031485 -7.297715 -5.547311 7.346707 6.5017257 -4.6911354 3.7263732 -0.10018171 7.6588755 2.0073266 0.6126684 1.4329374 6.7855153 -3.087854 3.7663195 -3.4313834 1.7009387 -2.1556537 2.228659 4.8651743	4',5-dihydroxy-3'-methoxyflavon-7-olate(1-) is a flavonoid oxoanion that is the conjugate base of 4',5,7-trihydroxy-3'-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a 4',5,7-trihydroxy-3'-methoxyflavone.
72715836	9.086148 20.426777 7.391642 -11.474827 6.5800757 -26.119576 -4.7096915 19.349655 3.4593174 14.451748 18.069601 -16.389824 -1.8914508 4.510034 3.6655076 -13.962801 3.6848829 1.7516532 -33.106762 10.884155 -24.406221 -20.056707 -19.322618 -22.462778 -17.188164 12.388199 5.1380916 19.991272 -10.706196 -17.740799 -2.2131417 -6.188244 2.9180148 18.29078 20.736406 10.166646 1.4223102 25.977688 -1.3070624 10.561793 -15.667963 -5.270706 -3.0994163 -8.499495 -22.144808 1.5666318 6.557202 1.0049117 -5.436129 9.603116 26.04616 0.30404776 16.754086 13.9284315 21.237236 -8.620863 4.3746595 -3.7423186 -8.990414 -12.377549 5.4089103 -16.311739 8.58896 17.264946 -0.04894471 -0.7271547 7.563511 0.8370137 7.3119106 0.31383958 1.0489769 7.3371286 -21.217192 9.141724 -4.2761116 1.3823192 -18.58124 8.220076 5.922784 6.357041 -11.576805 -13.91712 -1.9966259 9.331039 3.8166358 -2.3168354 13.433018 11.758771 19.094322 -10.222002 -3.5509484 3.828264 8.327688 2.9640844 -8.116157 -0.11064285 16.060982 -2.20218 7.3928003 7.081108 12.347545 10.38932 -12.858003 -2.4180756 -8.447959 -0.86625093 1.807206 -2.5364282 10.37675 25.324116 -20.150137 -1.239367 -15.4334345 -2.2834134 16.193579 -0.08780828 -1.870039 0.296726 16.267597 17.075651 25.199795 -1.9437563 -28.66227 -1.4486867 12.474151 -29.200327 30.59034 20.318838 -0.3483061 22.33806 18.231375 -4.3915234 -18.290049 19.178564 26.67456 1.1497138 10.886629 0.52014744 33.1548 13.642427 -3.572196 -5.4703193 4.4965525 19.85964 31.93062 -29.224573 -6.5026436 31.175175 -24.896122 3.6003766 16.65005 1.727725 -25.451307 1.5728426 -8.078108 6.6838503 21.371784 24.812996 28.700733 -9.980221 -19.131048 4.2772245 -22.612314 -14.879345 12.741813 -12.828917 28.557959 16.16276 -20.706331 3.19162 8.717058 15.198716 10.165129 -6.8525195 0.77525854 -7.9650745 29.283115 12.094277 -4.4907923 -12.970693 3.9117389 -0.07959556 -9.367463 -1.9781767 14.675847 2.3958058 -4.7000775 -1.8076375 5.976276 5.155724 16.738224 19.469755 0.17447999 -3.0062342 -10.262226 5.055566 2.8359146 0.9055892 -0.5679487 -1.9717299 -14.650675 -11.551952 13.141145 20.218197 2.9869008 -0.90627825 3.8447268 -1.6084577 13.509321 13.912317 -0.057701796 2.2406704 2.19286 -1.3829737 0.3788368 8.878777 -9.488933 5.5445623 17.459291 -1.101905 -3.5590565 -5.4317117 -12.192277 9.631771 -25.50005 -10.014598 -4.864984 0.27869412 -3.4056704 1.6146036 -2.5379457 13.787176 -9.693294 -8.985613 2.4713862 2.2956488 24.6146 -4.8762236 -2.8169966 -2.7609687 8.282267 -2.027525 -0.7301637 -8.846385 14.76112 -0.3657358 5.007294 -6.3621774 -5.2902675 2.3242717 17.588842 6.9156337 4.6772213 1.095181 -2.4209468 7.1814694 8.468957 -23.067001 -8.06986 -7.569468 0.48176366 -11.812245 -1.6435443 -5.397195 9.222872 -3.8326414 4.9172106 -0.04465213 13.788985 -8.571359 -4.020807 5.6861434 17.434484 2.3717113 22.209063 10.175456 -1.8903203 -15.772204 2.330463 0.8859037 -0.55110955 -7.9191003 -10.716412 -2.6147118 17.926308 -6.90649 0.50598335 -7.8111835 10.951447 -2.5273044 22.88338 2.3939853 17.119339 -5.8658795 5.6273065 -20.231852 -0.05458475 8.725121 9.91766 10.5969715	Tetradecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of tetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a tetradecanedioyl-CoA.
6364607	1.8671491 1.0436555 2.2683213 -2.7904968 -3.450044 -4.2462554 -0.65941846 1.1088196 -1.5756117 2.0044806 5.4932647 -1.1563371 1.6824777 -1.2305598 0.14462082 -2.7199502 0.49997047 0.1764562 -3.0182161 1.7321494 -2.698877 -3.4703884 -1.1407721 -3.3789132 -2.453517 1.1101508 2.601142 4.060825 -1.3160056 -3.3190153 -2.4749649 -3.0809257 0.31403968 2.0439858 3.897018 1.4681458 0.98228717 1.4146883 0.95967454 4.292221 -1.1890191 -1.009999 -0.06494508 -0.5103971 -0.336712 2.454915 0.27739263 -0.99157333 -2.3855052 -0.88384867 4.6577153 0.15934251 0.7591621 2.5252032 1.4505126 0.7974407 -0.3044306 0.49860126 -0.96653116 -0.008974537 1.5303037 0.43477377 -0.57573974 0.020051688 -0.94458115 1.1858196 1.7966908 0.87706625 2.2929442 -2.6427102 2.8864045 1.3580856 -4.076372 -1.589458 -3.25685 -1.684356 -3.8883395 0.18869121 0.98704493 1.5207419 -1.8305883 -3.5774639 -2.0440602 0.90189713 0.76066667 -1.2883323 -4.016249 1.9636178 -0.1809093 1.1884322 -0.09353698 0.18701243 -0.4975323 1.6141821 -1.6954815 0.90984935 1.5534269 -1.4517176 -1.7712269 -0.48201764 2.3015723 -2.0496333 -1.645208 -1.55182 -1.9168338 -0.124521405 -0.88766986 -1.6815835 1.0713435 1.2323972 -0.9942291 -0.26246548 -2.3011556 -1.5589085 2.557016 0.18766698 -0.8407606 0.2571076 1.1863617 1.6259224 3.974886 -3.040378 0.862432 -1.9428922 0.586116 -2.7123728 2.8712194 2.7425497 -0.95458686 0.4178449 -0.022421136 -1.6697454 -3.2788365 0.941955 1.4034305 0.86312324 1.7916353 -2.0534716 3.985797 1.1291076 0.91745305 -0.014077932 0.22496508 2.2903984 2.9033232 -3.8303425 -1.2457434 2.3408778 2.034813 -1.0568571 -1.1479169 0.3902077 -2.2346783 -1.5849463 1.3274993 -0.45132458 1.3531694 0.05172038 1.6484898 -0.58325344 -3.2482467 2.1112015 0.9130757 -1.6170185 1.4514152 -3.3941536 2.3483543 3.0949788 -2.5743039 0.7269578 0.092243806 2.7708755 -0.11318638 1.1091946 0.43108144 -0.15769833 1.8689501 1.9470651 1.1920339 -1.7130308 2.3917933 -1.3307005 -3.4144278 0.38082644 -0.9646824 -1.4261823 -3.3061602 1.4404202 -0.024565175 1.0129249 2.8948948 3.605568 1.4281322 0.79360545 -1.9491031 1.9760439 4.265976 -0.6700516 0.38075605 -0.44898817 -2.2101676 0.12743163 1.4792528 3.3113515 -1.5612928 -1.7296877 2.1960762 -0.11667484 2.1728082 0.5766859 -1.982196 0.63261265 0.9068376 -0.48405862 3.5407214 -1.6392295 -1.8165038 -2.4644103 0.7271229 1.4836805 1.6354704 1.4980154 -3.0595226 2.2063913 -2.4035964 0.40066338 0.548617 0.46984413 -0.53236055 0.34259507 0.2806956 2.0969725 -1.3446558 0.18364221 0.285936 -2.1701694 1.023157 -2.5292845 -1.7447364 -0.81579125 1.7957742 -1.0889359 -2.4596505 -1.1579263 1.8589541 0.17897417 -0.21916515 2.3220189 -1.6214857 0.79527056 2.2372463 1.9092779 -0.6146332 1.3397906 -0.88375723 -0.72400093 2.189538 -1.8320847 1.2086864 -1.8685005 1.4100804 -1.6748418 0.48317719 -0.65666866 -1.5283923 1.6763406 1.6629736 0.92961186 2.0974505 -1.3108495 0.37773085 0.096128605 3.849246 4.81231 0.16856451 1.5216132 2.6326303 0.42814693 -1.7765203 -0.24330118 -2.26652 1.4216788 -2.0927935 -1.2220544 1.075113 0.49350184 0.6051818 -0.98965585 0.2993421 1.3698083 4.7934318 0.5713587 0.8956622 -1.6126443 -0.9311404 -1.6006379 -1.3497031 0.42416865 4.2421923 0.6718742	Disodium fumarate is an organic sodium salt resulting from the replacement of the protons from the carboxy groups of fumaric acid by sodium ions. It has a role as a food acidity regulator. It contains a fumarate(2-).
75421	-2.1280582 2.1534781 -1.0645499 -0.26639584 1.6830513 -4.0276833 -2.7358377 1.1497582 -1.8078314 0.3927316 1.8431005 -2.0733535 1.625419 4.2392774 3.0838199 -0.20973897 1.7424324 1.3476301 -4.598264 2.7882903 -2.4187891 -0.9548411 0.6951051 -2.747277 0.7374971 -1.2020929 -0.9196601 3.1395004 -1.6296413 -1.2390474 -1.7626637 -0.6549433 2.2596283 0.831285 0.06365365 2.1002781 1.3325431 1.3097188 -0.11578068 0.18033811 -0.21888028 1.1982121 0.68946135 -1.9753782 -0.2597806 -1.1622856 4.3593855 -1.17044 0.22811404 1.8885841 2.645152 0.27277184 1.8237667 1.2537977 -1.9997097 -1.2881359 -2.6387765 -3.1708534 -2.574929 -0.13513906 -1.5865587 0.49273401 -0.40862635 0.31730402 -1.2901227 0.95038545 -1.7682571 0.49415153 -0.98554677 0.97522384 0.15194348 1.5775756 0.03354886 0.019275889 -0.88324577 -1.0927488 -2.3647575 2.72329 2.714042 4.313961 2.0878363 -1.0315195 0.64380264 0.10472019 -1.891058 -0.35752124 1.560725 -1.608082 2.672092 -0.725356 -0.83077 -2.99845 -0.46216685 0.67462254 0.91593254 1.0490808 -0.896479 -0.038994856 -4.392894 -0.5585973 -2.0568836 -1.9199197 -3.0783849 -1.6145885 3.3132448 -0.031801343 1.1332636 -2.7989275 0.44399777 0.12712872 -0.7578931 -3.3145897 -2.0431087 -0.7206874 4.5827336 -2.9786654 2.9587626 -0.041625254 0.90032923 3.386033 0.98336476 -0.40365553 -3.991513 -0.45318532 4.705045 -3.2012355 1.8505999 2.473495 0.433397 1.2515038 2.9604304 -0.12452075 -4.0731783 0.15956461 4.050892 2.6105058 -1.757244 -4.1762853 0.52696 3.9634345 -1.8735435 -0.2284744 0.45730928 2.8177416 5.480772 -2.4209907 -0.26001698 0.083179414 -3.523321 1.7658671 4.677282 -1.2895505 -7.5767536 0.92221695 -0.88241345 -0.04476169 2.4346704 -0.5793868 0.12922136 -4.5532093 0.21367902 0.75231826 -1.3612677 -2.1077151 3.019551 -2.4345613 4.5358624 1.6499134 -1.0218928 -2.2272422 -1.6609956 -0.55615366 3.0292094 -1.0739248 2.1812253 -1.7122211 0.9882931 -0.54910433 -2.1444883 0.32185093 4.926096 -1.4448911 -2.596651 -1.1616609 2.943962 -1.6191297 -3.8546617 1.6584971 -1.3956859 -0.14506842 5.291011 -1.0341315 -0.3648078 -0.99388325 -3.617471 0.23863469 3.1946287 -1.0722952 -1.466981 -1.3819274 1.3868586 -6.117774 1.9257412 0.7150464 -0.09816158 1.0960436 0.56668025 -0.697322 3.842103 1.9419984 -1.016926 4.6020947 0.43899325 -0.1622214 3.563965 0.43083334 -1.5986034 1.9226109 -1.2360548 -2.316713 1.2331556 -4.6413894 -2.3974302 -2.4071834 -4.040686 -0.019676976 2.6292033 -1.6150091 1.592418 -2.1480405 0.8516843 3.8069801 1.8653415 -0.6217719 -1.9569466 -0.4871111 -1.0497348 0.35591522 0.66215146 -0.7505059 1.1420679 -3.1535673 -2.0887291 -0.13097024 0.09087924 -1.8936214 1.2373909 0.37776488 -1.561878 2.1120534 1.3146436 3.000505 1.1593934 -0.19993638 -2.863424 0.21546206 1.6176382 -4.0615387 0.808257 -2.5409358 -0.58724743 -1.1202315 -4.0123744 1.6285386 -4.33452 -0.37423792 -0.58920777 0.56744957 0.685271 2.2387538 1.8299297 -0.839355 -0.060400605 5.255432 5.039456 -2.3234837 3.1622815 2.8110895 0.19304508 -1.3324947 -3.238252 -4.601263 -3.177972 3.4522212 1.6593698 -3.0480502 2.0511155 -0.22929782 3.0427592 -0.57671165 0.84312904 1.2516189 3.3861568 -1.3731108 1.1306746 -0.9121651 0.7610687 -0.46664864 1.3669457 1.4090645	4-hydroxyindole is a member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 4. It is a member of phenols and a member of hydroxyindoles.
158815	-1.669718 1.2905159 -0.8706361 -3.073598 1.6172485 -3.4764903 -2.5028813 1.3186333 -3.5171971 0.81512696 3.4266517 -3.769735 1.6848414 3.5102177 2.337675 -0.85555327 0.009372711 -0.3310629 -4.950003 2.5904756 -3.9464545 -2.4697416 -1.2741891 -4.244854 0.15260278 -0.08637707 0.5282839 3.956141 -1.6730863 -2.2951162 0.67560714 -1.9872077 0.4410391 1.9307514 0.6562005 2.6841192 0.9804749 1.1340877 -0.32120818 0.33566362 -0.93252814 0.21005985 0.2175522 -2.278985 -1.2619531 -2.6322827 3.9503448 -1.0423799 0.17985514 4.47277 3.3459325 0.972749 1.3598992 1.7117409 -0.1402947 -0.6725215 -0.19973427 -1.3210406 -1.9695591 -0.45330858 -1.9017113 -0.9418572 1.4013166 1.7653856 -0.6819551 1.2479734 0.54065585 -0.25404942 -1.2297583 1.492475 -0.4620855 1.8298221 -1.7005887 0.91341096 -1.6844072 -0.72769725 -2.4979465 2.783427 2.605844 3.8906004 -0.1871788 -0.4927392 -0.014341742 0.93032503 0.22907567 -1.708891 1.616302 -1.2507668 4.9911394 -0.7593201 -1.0162251 -2.729399 -0.75687635 0.69392115 0.76455796 1.2683957 -0.24315755 1.3235239 -3.6751733 0.57099986 0.18431783 -1.5929722 -3.0803475 -1.7175851 2.4446187 0.27658504 -0.48604214 -2.0434551 0.46505755 1.0672767 -2.4505885 -3.839078 -3.5645435 -0.845824 2.632518 -2.5076692 3.047944 1.244237 0.24598452 3.152736 0.7556518 0.347032 -2.1746628 0.22129329 4.1446233 -4.0275517 2.949684 4.19315 0.23097222 0.8770629 4.1261883 0.4197119 -4.2497754 1.6012028 2.1698027 0.746633 -2.0804276 -2.0258133 3.1482096 1.1630825 -1.6361128 -0.6586717 -0.2513973 2.122176 4.872689 -5.4358473 -0.12321815 0.9459566 -4.5233283 1.0757326 3.537551 -2.540248 -6.3894916 2.224236 -1.0182549 -1.0155531 1.99796 0.7627802 0.82350284 -3.723081 -1.501999 -0.4874388 -1.7561255 -3.1641855 3.4290757 -0.7955811 5.5515814 2.6921458 -1.4364728 -2.3758905 -0.68107176 1.5044118 2.7578282 -0.0011750683 0.29514217 -2.782579 3.4450083 1.2523254 -5.271116 -2.7370565 4.163689 -0.25604415 -2.4653268 0.29978943 3.2024064 0.30536383 -2.868705 1.6181898 -0.61311376 2.0450425 4.014389 0.14894451 -0.96608675 -1.925795 -1.9261723 -1.2265089 0.9684358 0.6660335 0.5530393 -0.75795877 0.5033753 -4.773881 1.4212829 1.9043884 -0.5598345 -0.45711797 0.16899934 0.03464361 3.0984213 1.3552699 -0.43147615 2.2566264 0.6060848 0.20862526 1.0130974 2.04317 -2.4022248 1.8627894 -0.47152203 -1.8255392 0.7446548 -4.6446576 -3.3253403 -1.0517471 -4.2730293 0.7172856 3.149405 -0.43480542 -1.172192 0.22928071 0.35593605 4.3823094 -0.389693 -1.9228377 0.33510846 0.33833987 -1.1086425 0.38105565 0.9948892 0.036583483 0.1042337 -0.30545285 0.86575913 -0.7826182 0.8674009 -1.2679664 0.44712082 -0.9729581 -2.5214963 1.5905651 0.59989256 3.5477357 1.7311854 0.8148537 -2.8976047 -0.88285244 1.9902695 -2.2806623 -0.06571375 -1.853985 0.13681103 -1.0765231 -3.1298954 1.0397682 -2.8247309 0.40993023 0.20088063 1.1061684 1.7835084 2.362934 0.9010454 -1.8522067 -0.50136036 3.390252 5.6242485 -3.4718673 2.4029815 3.3976371 0.6661255 0.17472842 -4.2557197 -3.640734 -2.7513342 5.0556793 4.353589 -1.2223835 1.8288788 0.4363961 3.361487 -0.1892777 2.756984 0.8544326 3.6686294 -2.7223513 -0.7004592 -3.6746912 0.19348694 -0.1304475 0.10101414 1.8459024	4-hydroxymethamphetamine is a phenolic compound, the structure of which is that of methamphetamine methyl-substituted at the 4-position of the phenyl ring. It is a member of phenols and a secondary amino compound. It derives from a methamphetamine.
22673016	-1.9792953 1.6229889 -1.7667259 -1.3216996 1.1766459 -6.3994293 -2.1129391 1.5917703 -0.53287876 1.1332505 4.235854 -3.718688 -0.40944463 4.428448 4.6377096 -1.0830796 1.3790339 -0.020698678 -7.2246633 3.074435 -3.6622562 -3.077978 1.125657 -2.9861667 1.414692 -1.72165 -0.25682402 3.2519252 -2.9752257 -0.90907186 -1.6388563 -0.1873421 1.4911952 3.477782 -0.19027936 3.0661132 0.0459999 1.960615 -0.25392288 -1.5027825 -1.523155 0.5804809 1.5469047 -1.0793687 -1.8043507 -0.3153698 5.3096027 -2.188507 -0.6676604 5.1681266 2.6774776 2.0104737 2.8439946 2.3256893 -2.1299124 2.8692935 -4.8505535 -0.5969012 -2.3528621 -1.5549893 0.55875057 -0.9531455 0.057239667 0.0150087625 -2.7900014 0.111532524 0.6375771 1.2192259 -1.0876131 2.8495526 2.5239909 -0.68837774 -0.09920031 0.5942281 -1.5987662 -3.6353548 -3.6487544 5.1411624 5.135465 4.7301526 2.0490584 -2.8153281 -0.69177055 0.50597054 -0.3664683 -1.501785 -1.3487941 -0.40608805 4.7660265 -0.6575749 -0.09067744 -3.8843262 -1.6878443 1.354125 1.1199077 1.5846417 2.751298 -0.73394173 -3.6816044 1.1592026 -1.7725627 -2.1744046 -5.05884 -0.1937683 2.960845 0.41277176 -2.0820584 -1.735907 1.7461398 -1.5283641 -5.6375356 -1.0804968 -0.12988463 -1.6533626 3.4746327 -1.7582783 1.780505 0.3933234 -0.7757114 5.3562317 2.3844137 0.21638612 -4.411973 -3.4623024 4.5566664 -2.1507308 2.9304278 1.1111792 -1.5588071 1.5340406 1.6213609 -0.20372704 -3.1750026 0.63243604 3.9911096 2.0841339 0.8344631 -3.5453272 1.9331362 3.021169 -2.9689128 -0.7644857 -0.3113748 1.3398533 7.1801834 -2.5758646 -2.5312831 1.6568028 -2.8088717 0.14351854 5.9960365 -4.072601 -4.4722953 0.42411113 -2.0657392 1.7536535 3.3939133 -0.36779428 -0.30748513 -2.7772858 -0.4938223 -0.03994838 -2.675676 0.43803298 3.1449785 -1.7790126 6.737663 1.5831355 -2.1466763 -3.4163113 1.3942729 1.013401 4.380626 -0.83887184 0.89826703 0.117236525 4.082 1.7781324 -2.857296 0.99375796 2.1628194 0.97450465 -4.64898 -0.8547169 2.0288289 0.54206747 -2.1551902 1.4368342 -0.15518096 0.8212454 3.8804526 1.346583 2.0376637 0.7687396 -3.5809405 -1.1924518 3.7534485 -0.86931753 -1.424002 -1.4530154 -0.39749357 -7.2746563 3.547976 3.1007717 0.10723918 0.71222746 -0.42093998 -0.27417633 3.6924477 3.1276286 -1.6869216 3.7484477 -0.765568 0.95313495 2.4352968 0.11981241 -0.80428183 0.847443 -1.3542734 -2.665544 -0.40703398 -3.7970345 -3.269231 0.12055926 -2.7317061 -2.53517 3.0521011 0.661896 1.8416562 -1.5760325 1.918903 5.7203903 0.90348935 0.45558697 -2.0390995 0.1414753 -0.6902619 0.7909697 -1.4283518 -1.9331201 0.117437065 -2.7791514 -2.2122798 0.49572197 -0.09161888 -0.47838786 2.8531694 -1.6630176 -1.581811 1.0650915 0.10316899 4.2721972 1.5712373 0.5550835 -3.058479 -0.6086361 1.1517158 -3.575125 0.36861137 -1.9536245 0.2751211 -2.8322241 -1.4413848 2.184032 -2.8964436 -2.1043205 0.13197923 1.8324412 0.42355934 3.801413 2.2832954 -1.5463724 -0.036864907 6.654571 5.2389965 -1.2824847 2.0723646 1.6638054 2.4134073 -1.1981249 -4.892522 -3.739314 -2.354566 3.9495277 5.300931 -4.3044467 3.7330792 -0.4347782 5.0611467 1.1895558 3.0299191 -1.4304762 4.266761 -1.1114424 0.10925948 -2.3768682 1.1614486 -0.6340884 3.397217 1.5896035	2,6-dihydroxybenzenesulfonic acid is a dihydroxybenzenesulfonic acid that is resorcinol in which the hydrogen ortho- to both of the hydroxy groups is replaced by a sulfonic acid group. It has a role as a metabolite. It derives from a resorcinol.
9903482	-3.3331542 3.3313015 0.10615505 -5.3178654 1.2624545 -6.217152 -2.2836893 3.67235 -1.5561092 1.2160542 2.7480419 -3.8992562 2.7222838 -0.59911275 1.2656926 -2.7960355 -0.2757296 0.43651187 -7.500101 3.8520875 -5.68884 -4.7428184 -3.281474 -6.0292964 -1.9527593 2.3116603 2.919782 3.268807 -3.6395595 -5.935274 -0.3790289 -3.2987783 2.242433 3.937296 1.1830146 3.7958457 1.3506688 4.498442 1.9953895 5.595095 -2.3499923 -0.74651444 -0.91832966 -0.95385206 -6.370095 -0.46509066 1.3655099 1.6256393 -2.1579077 4.563814 4.1445494 1.3658044 2.94654 3.8545158 4.2651467 -1.7200998 1.9009367 0.3997179 -1.6224412 -2.2147021 -0.7677386 -2.1677375 4.6118636 2.73192 -4.231764 2.4634953 2.3452833 0.6927005 1.1166958 0.61921376 0.40332225 4.47677 -5.3544483 -0.6598778 -3.1009538 0.27344394 -5.266643 -1.0959028 1.7772999 4.6827197 -3.7725265 -2.8176558 -0.8112705 4.085224 2.489273 -1.6933222 2.0835414 2.3423316 4.1311717 -0.27175593 -2.2359033 0.9065424 -0.39137784 3.7852564 -0.71403515 0.41023356 1.2827134 0.08724525 -4.2287226 -0.72438395 0.75777227 1.4221159 -4.002934 -3.637203 0.46274072 -2.5096805 -0.92964226 -1.7742417 -0.3381037 5.21167 -3.428377 -4.020999 -4.0389695 0.13190125 2.3573458 -2.6096175 2.9880972 4.3042397 2.48594 5.294876 2.4543524 -0.5966351 -4.274904 -0.8303549 4.337334 -5.3316903 7.9580717 6.6185718 1.2529389 3.74275 6.8776307 1.5596185 -6.484234 5.0908175 6.718186 0.3769638 -1.5184889 -3.24651 11.649259 4.1035037 -0.2745361 -1.3599952 2.0093882 6.8127975 7.5716276 -10.29047 -0.47140187 3.6072216 -7.091539 1.1812186 2.7315264 0.42729038 -7.197919 1.1659205 -0.7055509 -1.2026385 7.3420005 2.5342531 6.6253743 -4.408499 -6.667183 1.6892103 -4.1992273 -5.0757675 3.0375245 -7.339685 7.197947 3.3417034 -4.6797566 0.38369638 -2.020423 2.1227946 3.539485 0.017878726 0.5294756 -3.3505514 8.058999 6.353626 -5.6420736 -7.2396464 5.101396 -2.3926497 -3.905894 2.3176577 6.7560244 0.9826383 -4.198915 2.3130538 0.79336506 2.6246772 9.731106 5.5136814 1.1158931 -3.1204307 -2.952925 0.030016616 1.8568138 1.1009419 0.93820703 -2.9846697 -1.7918351 -5.0718007 2.7738762 3.7841976 -3.0404255 0.32386374 3.5558207 2.5488925 4.5273333 5.178423 1.4110978 2.73957 2.253563 0.18650599 4.4455667 2.8901832 -5.745093 0.810131 2.172834 0.4577587 1.1294342 0.91130686 -5.7883854 1.7486839 -6.8722124 0.58435285 -0.1823441 1.512959 -2.3781266 0.66520256 -2.4769514 2.741971 -4.684556 -4.000353 2.3833964 2.7521927 2.4334 0.65552604 -0.3174882 1.4486005 3.3334033 -0.10601136 -2.003916 -1.4854056 2.639219 -3.56186 1.9490578 -0.53307235 -3.3051298 2.1664395 6.274744 2.9547265 0.32363212 2.056355 -4.5939736 0.313088 6.28663 -5.053644 0.70804596 -2.27367 0.1708997 -5.033963 -2.1912467 0.40590295 -1.345304 0.028048709 1.9016105 2.4309359 5.2087455 -2.613047 -1.6108106 1.185779 3.5888188 6.505015 6.6725082 -3.09709 0.11456068 0.35187125 -2.2467175 -1.1885238 -3.6577954 -0.17692 -0.76224935 2.6752338 6.299392 -2.8914833 1.0480255 0.31770793 3.4888241 -2.3198445 9.435336 -1.0917562 3.6533384 -2.347067 -1.1886767 -4.5573 0.9681361 0.27765858 4.7558804 1.9156206	N-acetylcarnosine is a dipeptide that is the N-acetyl derivative of carnosine. It has a role as a metabolite. It derives from a carnosine.
257409	7.241982 5.2647533 -0.7646519 -2.5541203 -3.4834733 -5.0085044 -5.069491 -1.822524 3.191175 6.527813 5.566191 -4.7679253 -2.4416223 10.158663 0.5119529 1.4855525 11.335495 -1.4540789 -7.7171383 6.493052 -5.5617805 -6.9960017 -8.5364275 -0.5759106 -8.246524 1.8322483 0.4156493 13.661132 -0.28418744 -4.012744 1.863417 2.3859658 -0.25092325 5.297435 10.714883 -1.5403373 -1.3858792 4.7113347 -4.4617367 -0.20467934 -6.1947465 1.8765905 10.869648 -0.12893945 -0.20131102 -2.1097136 3.113488 -1.74485 -3.3919356 4.5793095 4.827838 -4.4141135 3.4498396 -1.5572197 1.0971036 7.260358 0.27151015 6.9038396 -2.1309924 0.17832533 5.571577 -6.1061745 -2.891946 9.316725 -2.926028 -3.0935512 1.0096005 4.4126377 2.1894808 -3.619157 -5.022184 2.4918172 -2.6340594 -0.9296153 5.5134473 -5.939751 -1.5381094 9.785742 4.0213027 3.7102349 -3.1530094 -2.9411705 -1.3408859 7.404481 2.1710975 -7.0219116 4.758528 -3.5109947 11.7650175 -5.7433853 5.667938 -2.3023536 -4.334839 1.9352818 -3.1944165 4.624918 -2.2416887 0.62384605 -3.9106305 -0.8236613 1.0611968 -8.3189335 -9.043825 1.030293 7.1719723 4.573227 -6.737915 -6.785888 -6.0826817 8.253937 -7.5843153 3.0870652 8.108668 -0.034174703 8.780699 -6.2690473 -0.8263047 -1.1921349 5.2058883 7.1218767 2.561121 3.289425 -5.226483 -3.2124884 7.2591085 -9.59813 8.574537 3.9705038 -4.2943897 8.414015 2.1672084 1.9197133 -9.236093 2.5695248 9.537959 2.7084205 7.6371865 3.9642885 7.3468347 7.005017 -5.7024426 0.8817036 1.9680206 4.360499 -0.35075027 -2.3974743 -6.605276 6.6714373 -3.4151351 0.9106444 -2.8362594 -0.4820165 -4.740321 1.9673097 3.9277048 -1.5530404 6.1099606 3.7582853 5.9565926 -3.1394196 -7.173723 0.71511203 -8.150285 -3.2389724 -11.055667 -3.0744252 9.65357 0.97821224 -3.5760734 -2.4532454 -1.0235615 2.8886168 2.0042536 0.028244823 -3.4123676 -1.8446941 -0.57381535 7.4310837 -2.0569754 4.2810764 -3.0810928 5.2507353 -7.0576057 0.45753947 5.423086 -0.4218411 0.87308735 -1.108583 2.2973957 2.4444504 7.0179977 6.3116736 5.007726 -5.759075 1.629604 3.3332753 6.10533 -0.11177598 1.9176176 3.6789515 4.4117637 0.94982433 5.539369 7.0948195 6.4509783 5.678566 2.6894226 -0.38131925 0.83982706 6.49523 0.13730244 -1.685582 -5.0892453 -5.620341 2.0708663 3.03999 0.97504103 -4.835226 -1.537277 1.2202477 4.923217 -6.61814 -3.0042086 0.999577 2.3177733 -7.5651765 -3.336569 0.024619251 0.19208431 4.5858026 -1.4114153 -2.6405172 5.212899 0.889594 0.3848757 3.4504108 3.1643386 2.2868345 -0.8478811 -6.707154 -5.7742233 -3.908209 -5.1761556 2.2687128 -4.5784116 -1.1555077 -0.38804457 5.4136314 -1.120587 -4.710569 2.2536669 0.8453486 -1.9376707 3.224228 0.30410254 6.9588027 4.909857 -4.4474435 0.65834475 1.6487668 -6.813349 1.3627886 -3.6115906 0.3375106 -5.443207 -5.6698556 1.0439813 -3.0453396 4.877417 -0.6708005 -1.3946531 -0.51282835 -4.4658756 6.026414 7.809121 0.06987131 -2.197601 -3.3553681 -3.4432425 -6.5483403 -8.230257 -5.001564 0.07765942 0.7342479 -0.1814414 -8.342232 -11.531933 -2.1397471 9.800123 4.341075 1.1036738 -3.194391 12.504129 0.9099719 -2.7890484 -10.40337 1.9064102 -3.9207504 2.3899424 5.6542964	19-hydroxy-5alpha-dihydrotestosterone is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 19. It has a role as a human urinary metabolite. It is a 19-hydroxy steroid, a 3-oxo-5alpha-steroid, an androstanoid and a 17beta-hydroxy steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane.
44176406	-2.492626 6.480615 -7.1141586 -2.7569106 1.1813469 -15.518761 -9.368739 9.116446 -0.7876447 4.645724 10.181901 -13.57007 -3.2889569 11.038456 9.372479 -7.203182 3.9218054 0.5679344 -19.29353 7.2162657 -10.2229805 -8.303733 -0.40185496 -9.49637 2.9954596 -1.6785876 -1.5307493 8.86039 -8.296201 -8.129017 -3.7900121 -2.071967 5.3575497 9.904636 0.66266507 9.80289 -0.35303998 5.88003 1.0835621 -0.87006444 -3.3045683 2.9370983 1.8158869 -6.0265207 -3.2415693 -0.030225713 14.0223255 -7.0522146 -4.9744496 8.078983 9.449783 1.6906826 7.7620964 10.090312 -2.981525 2.9456065 -9.6171665 -7.2976356 -6.3375087 -4.29647 2.7618418 -2.0278473 -1.9724374 -1.836895 -8.779639 4.0892787 3.9338074 6.2735047 -2.4857802 6.621422 6.815847 -2.9850788 -3.4146214 -1.8959091 -5.876319 -6.8320246 -10.039941 12.099023 16.81533 16.068693 2.9578457 -9.89146 -1.5633804 2.5303636 -0.29910976 -1.5689892 -4.7491302 2.0724556 10.200769 -1.4626595 -1.6584815 -8.160492 -5.3904176 2.37253 0.96859115 2.5785887 8.582404 -5.50578 -9.199773 3.1101418 -6.6864114 -6.0755334 -11.64886 -0.056806326 6.629882 0.15760042 -0.8835013 -6.07862 4.3644056 -0.2605592 -12.165402 -0.5745965 -3.2668593 -4.513477 11.634416 -1.8814368 5.8364763 1.4176787 1.2444407 16.024464 8.741048 -3.8998709 -10.210705 -7.431765 11.224202 -5.4475703 11.460281 5.5238686 -2.2269883 5.3794923 8.245524 1.2533882 -10.554437 5.856743 11.4486265 4.1885147 0.8808325 -9.083846 5.508597 12.032132 -6.132314 -3.628786 -1.6502231 4.5401015 17.420845 -6.7108274 -6.221946 6.671859 -8.716023 -0.68165064 14.676689 -9.981453 -12.517798 -0.51217306 -2.3313422 0.7847624 10.10131 -0.40037662 -0.45607466 -7.64017 -0.99796313 -1.8859954 -7.4044867 -0.09067179 11.4060955 -8.790631 15.010851 5.2191257 -7.696275 -6.4630084 4.160086 0.7719971 12.323103 -3.0332966 3.1338327 -0.05025965 11.537844 4.4578457 -3.892789 1.0329267 8.5889225 1.3996599 -9.400836 -4.696723 4.159852 2.8437424 -8.832247 6.324271 2.1388886 -0.07557172 12.209311 1.1608965 2.625922 3.1106849 -11.867335 -7.026062 7.407864 -1.0942597 -3.201462 -4.418575 -3.395861 -18.279007 4.8783274 9.194514 0.6789932 4.5674534 2.5004933 -4.142578 11.629524 6.882379 -7.1596336 13.352351 1.0560076 4.5741134 9.754969 1.4018788 -1.2103757 3.623345 -2.9108431 -5.3400707 -0.6627679 -11.982418 -13.376196 -1.5844603 -8.299655 -3.9896116 10.312621 -2.586233 7.0333967 -5.4638567 4.955904 18.711529 1.2077864 -1.142473 -3.492631 0.47627705 0.13926053 0.6170053 -0.14911273 -3.377493 2.425385 -11.250763 -9.0108385 3.06074 -2.2064126 -4.71834 13.094888 -0.30499583 -6.9099517 1.6483072 4.5393553 9.232379 8.710799 -0.21862672 -9.153625 -0.28113773 6.2920866 -7.963074 4.323323 -12.902215 1.751884 -8.418528 -4.287191 7.9879446 -8.35552 -3.6126854 -0.14415528 4.9059396 1.3372445 8.846951 5.451373 -1.5442665 3.1767912 19.508783 18.296854 -4.860446 6.5683804 5.168443 2.477651 -2.203326 -12.6497135 -10.441682 -5.494615 11.315813 11.304776 -10.5896845 8.482092 -0.7983684 10.442643 0.49988237 9.695691 -3.0777366 11.796503 -5.428484 1.9392295 -8.459494 2.2849557 2.2831693 7.4849057 7.9953723	Alexa Fluor 488 para-isomer(2-) is the dianion of Alexa Fluor 488 para-isomer. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye.
161227	-1.0701112 4.4193006 1.1903607 -2.2894983 -2.6289468 -6.1310444 -1.1455312 1.6616212 -1.2783234 1.8351347 1.338757 -4.585187 -1.0463403 -0.37965897 -0.5362097 -0.6518693 0.18246716 -0.87713766 -6.6917253 2.9341385 -3.4020162 -5.0503654 -1.2446209 -4.620738 -1.652365 1.4625843 2.0727 2.7169788 -1.6459576 -4.909153 -0.26816577 -3.0073419 -0.88296586 3.3634188 2.9201784 3.5285597 -1.552568 4.145585 -0.98589903 3.8784795 -2.9251487 0.43739522 -0.34710345 -0.74740165 -3.5982196 1.2818105 -0.05729977 2.5896854 -2.0003562 4.5203056 3.8525286 1.37604 1.6349626 1.9808072 2.6842902 0.43921974 1.9857355 1.5897999 -0.5091884 -1.8655703 0.5684897 -3.9980142 3.0664752 3.2416975 -2.8946335 0.927846 3.2611327 0.86055994 -0.5335474 1.0237094 1.7493755 3.8811061 -3.2619734 0.5396914 -2.15451 -1.0888247 -2.887728 1.041443 0.7937615 1.8189154 -3.5756755 -3.5382817 -0.30346426 2.2004802 3.0163379 -3.7053802 1.364666 2.6607442 3.7372243 0.30719706 -0.19809657 -1.5501268 0.1540017 2.445805 0.85734725 2.7323601 0.70163095 -0.42791224 -2.708938 -0.9072654 2.671723 -0.21539189 -3.499152 -3.8194916 -0.11149974 -2.4060621 -3.3894122 2.985472 -0.15073828 1.818928 -1.0383079 -2.147792 -3.462822 -0.95597553 2.2754037 -1.5773816 -0.7871375 3.1254478 1.6690658 3.0709636 0.9435796 1.4467145 -3.7966075 -0.9394367 -0.15748462 -1.2478927 4.3113914 5.514429 -2.4350793 1.346746 2.65643 1.9586457 -3.9581106 2.5987444 4.6693068 -0.7955953 -1.225855 0.06895211 8.357121 0.38129318 -2.2572165 -0.6302996 -0.413315 3.363391 6.007013 -5.9036837 -1.0677774 2.8828063 -1.0211498 1.6254231 0.68331695 -0.21875222 -5.2328033 0.87819064 1.1506512 1.3674341 5.281676 3.2401812 5.1829042 -1.3230426 -4.9757338 0.54893816 -0.76707774 -2.7309926 0.68119556 -1.5784539 6.902405 0.9193671 -1.962912 2.581952 0.18026793 4.0004964 2.764188 -0.8995641 -1.5037413 0.92416734 6.3472295 5.8009925 -2.7396233 -4.8659153 0.07608038 -2.299179 -5.084947 1.9380571 2.2149286 0.12897898 -1.3770757 0.52258956 2.6112192 1.7252557 3.5164874 4.016684 1.3488941 -1.1323783 0.068206996 2.0054717 2.8206754 1.7319139 0.26482445 -1.2217667 -2.197548 0.47575498 1.9191947 2.5315132 1.3874748 -1.3072715 0.32056385 0.18709368 2.220781 2.0797243 3.099932 0.15327814 0.76896834 0.24246472 1.2695737 1.1207932 -3.1803827 -0.75357765 4.1668496 -1.8102202 -0.60457957 2.3344884 -1.0226437 3.5009277 -5.0540824 0.23935536 -1.9019843 3.323924 -2.5530496 2.4334176 1.3814114 1.9926457 -2.418606 -0.60633975 2.0001626 -1.4805138 2.209745 -0.0789862 -4.0730524 -2.046226 0.16659461 -0.07596795 0.24636832 -1.1222019 4.001462 -1.2336308 -2.225245 -0.6656188 -2.1121678 0.7882263 4.4606657 1.84256 -0.90898186 2.687415 -0.21989204 -1.5678273 2.4987242 -2.2657745 -0.67790425 0.51887584 0.7598252 -4.2816777 0.39382407 -1.163589 -0.21844986 1.2688987 2.289328 -0.07516217 2.9103794 -3.0722563 0.44240093 1.0412756 -1.2592751 0.95713854 4.533838 3.1527667 -2.1355896 -3.1868925 -0.42885056 0.06836152 -1.9432167 1.639919 1.6430955 -0.36278722 3.6770823 -1.0092427 -0.23302624 0.9959461 3.1622 0.44059736 3.90778 -1.6082758 4.052089 -3.9044244 -0.5769601 -4.712862 -0.94625306 -0.2739039 3.3187973 2.7025146	2-dehydro-3-deoxy-D-gluconic acid is the 2-dehydro-3-deoxy derivative of D-gluconic acid. It has a role as an Escherichia coli metabolite. It is a ketoaldonic acid and a hexonic acid. It derives from a D-gluconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-gluconate.
5352133	1.8185465 3.0873623 -1.1066936 -0.649116 -2.4278197 -2.8936465 -0.6878601 0.0040771663 -0.22135624 1.8702776 2.0544395 -3.188404 -0.43505266 1.1328341 0.04465294 0.51750076 3.8021648 0.006343782 -3.379271 3.3198147 -1.2181803 -3.053062 -3.6587977 -0.96289825 -2.2243466 0.70156294 0.4318847 3.074437 -0.7029005 -2.5330787 0.8142501 -0.4002995 1.1251036 4.1185546 3.6965008 0.26519963 -0.47379693 2.141143 0.71922064 1.4445293 -3.6620998 2.349588 4.319313 -0.59480345 -2.0766413 0.7680937 0.032279473 0.056334198 -4.028493 1.2502465 2.9051642 -0.9538581 -0.6431626 1.7398548 0.9432006 3.3920836 0.22477193 3.5572133 -0.18003732 -0.7376467 2.9222343 -2.8247685 0.056269497 5.022409 -2.6034749 0.74888706 1.2582048 1.2263381 1.426337 -0.46414268 0.74165004 0.79022825 -3.4460003 -1.1410704 0.5982903 -1.6923553 0.07169169 3.2628803 1.556815 2.7499387 -3.0737054 -2.884596 -1.301387 3.7848144 2.0870519 -3.200583 -0.6344287 0.058364775 3.8671386 -0.35764694 1.249905 -0.6814984 -2.0236492 2.7851548 -1.3484104 2.680822 0.38009953 -2.242446 -3.177376 -0.40520144 2.1573992 -2.4960828 -3.351618 -0.969271 0.5963325 1.3523166 -2.7325618 -1.6345862 -1.792618 3.725629 -1.433436 1.6125358 0.6595628 -0.23497191 3.6260931 -2.081503 0.5587401 0.7144499 1.7234523 2.9797096 -0.45782626 1.2876933 -2.9989164 -1.5938845 2.3430629 -1.7252256 4.0788584 2.550925 -1.0690298 2.6728497 -0.48124504 1.7841051 -5.8953013 2.3628986 5.2044544 0.6087603 1.1528094 0.6491981 6.475246 1.9496665 -0.8189224 -0.030206047 1.4063505 2.3583136 1.6471269 -4.3263354 -4.09609 3.767978 -0.26085365 1.220156 -2.2232127 0.78763366 -1.8628056 0.56063473 1.729769 0.7501888 4.2895265 2.1159718 2.6599653 -0.58315265 -2.5963273 -0.40787843 -2.9590409 -0.45787624 -2.7652707 -2.7232683 6.17583 2.0748868 -2.0591993 -1.1457388 0.041943908 0.9303537 2.3820527 -0.6649535 -0.2671375 0.015533404 2.8844476 2.8342614 -2.6785479 -0.29447675 -0.8719387 -0.94208145 -4.217303 1.3510888 3.096037 1.438115 -1.3296447 0.27175868 0.6902119 -0.05850092 5.039864 2.674027 3.0411503 -2.422387 -0.8225101 1.150829 3.880752 -0.35849243 1.7069355 -0.6155169 -1.1483834 1.3871181 1.568006 3.802179 0.6808622 0.3605485 2.7287138 -0.07916938 1.6052923 3.270953 0.4412904 0.23287128 -0.73699796 -1.3010162 4.440242 -0.05945863 -1.6992595 -3.181073 2.0159051 2.622229 1.6682334 -0.35256934 -3.2711823 0.6895809 -2.9780474 -2.2538009 -1.4585451 1.3824409 -0.42688146 2.615791 -0.9345889 1.2957673 -0.53520954 -0.95739126 1.1632609 3.133241 0.8802388 0.65809876 -2.6370287 -3.4507847 -0.33371705 -0.9599958 -3.0164135 1.2137218 -2.2012756 -2.8762722 0.7082639 1.553557 -2.3178756 -1.1391242 3.0228605 0.61236537 -0.066277474 1.9262818 -0.236741 2.3348916 1.9185413 -2.7278543 1.1931347 -1.7003124 -2.5504086 -1.1342494 -1.2568775 0.2171497 -1.3442081 -1.7511904 1.8958229 -0.74097025 2.7279396 -1.218096 -0.2599765 1.9407562 -0.07674664 4.200364 2.6255052 -0.0870516 -2.3394318 -0.18119729 -1.9467597 -0.7977776 -2.5980175 -1.34463 0.28162205 -0.71549886 0.53061223 -2.1063733 -1.7150106 -0.23538363 1.4250301 0.09811983 3.7298067 -2.9034696 3.5925996 0.03509365 -0.9404142 -4.501502 -0.06078592 -2.042295 2.5804873 2.1422231	Carboplatin is a platinum coordination entity with cis square-planar geometry in which platinum(II) is coordinated to two ammonia ligands and a bidentate cyclobutane-1,1-dicarboxylate ligand. It has a role as a mutagen and an antineoplastic agent. It contains a cyclobutane-1,1-dicarboxylate(2-).
86289879	0.25199527 6.7378902 3.1714795 -4.7183795 -0.6008995 -16.245571 -0.6480467 2.8558438 6.432278 4.349272 1.1983743 -8.037433 -7.0425115 5.8296447 1.926889 -1.7954519 4.133076 -3.264132 -23.213234 8.12973 -7.9196157 -13.820025 -7.553861 -9.376567 -8.95522 5.1551228 1.4138035 10.925747 -1.2309542 -6.438009 2.7549198 -3.9921098 1.2170398 9.852797 17.943665 2.4544694 -6.39606 13.505886 -1.4605796 3.1282587 -10.140522 -1.3459364 -0.6420851 -0.8995613 -7.366061 -1.443952 -1.1207124 5.884522 0.19759546 18.357841 8.627054 -2.23191 9.444178 1.4961443 12.58779 -2.5447254 -1.3067266 6.259473 -2.261295 -2.0272183 0.65051866 -10.463684 1.3660259 11.858262 -2.3924046 -0.513795 2.8988671 3.5254195 1.9551786 -8.066092 -0.42567876 4.7576957 -10.6635 6.8746223 -0.58834434 -4.6852784 -13.229864 12.542772 0.015686773 4.549811 -11.535366 -5.7017064 -3.2525606 5.797422 5.141326 -3.6116412 7.956783 2.4880412 12.365326 -6.334283 -0.33201578 1.9924492 2.652409 1.2468928 -1.2952935 -2.9516602 6.177612 2.1819503 2.8730373 -0.42547655 8.976938 0.5046437 -11.50427 -1.7769171 2.8322408 6.524661 -1.6134171 0.07718325 1.4041139 8.079021 -8.240216 4.8435903 0.07223347 -1.7689654 11.214032 -7.7229257 -3.0647345 5.93735 10.292704 9.403374 11.7698145 3.5985937 -11.472535 -2.8488638 4.7549562 -21.935211 15.646762 10.89785 -10.166866 7.874395 5.959277 -0.8629499 -12.285608 13.041696 19.039406 2.0082414 6.21034 0.62684715 16.834242 10.299329 -9.594864 0.7200733 1.244399 5.022858 20.101212 -12.01791 -9.056482 16.820623 -13.895683 2.6631646 8.221738 3.0563745 -11.650989 4.0468707 -2.9075994 5.921597 16.271154 12.364017 20.486778 -5.2740593 -18.883463 1.9874827 -8.687789 -5.193788 4.776169 -1.4878914 23.070078 11.842361 -9.833644 3.0226426 7.3560305 13.152094 3.3865545 -0.16080067 -3.6887293 -0.854445 15.433479 11.691186 -8.799998 -7.388146 -5.1188684 1.3239743 -10.245721 1.6456943 5.0455136 -0.45311934 0.5722707 -5.530636 4.317727 4.6818185 7.065522 11.592094 0.55723965 2.295773 0.51818526 5.4113746 2.344156 4.9299483 4.3792686 3.5455503 -2.6969538 0.15043716 6.957014 11.896976 5.171659 -3.8607593 -1.0300674 0.28702086 0.20509839 6.4989004 0.92835987 -2.9568284 -5.317538 -7.634049 -4.100699 5.713949 -3.825592 -0.54269564 6.9902635 -5.7337847 -3.2821069 1.1919463 -3.5088673 8.948014 -11.7718 -5.427744 -10.352669 2.8061557 -0.036418766 6.187755 2.4505668 2.524896 -1.0825058 -0.8195915 -1.3058215 1.3239201 14.888902 0.27241048 -11.119551 -4.5988493 -4.7777367 -2.482811 -0.21238095 -1.3439745 8.02216 3.6909053 1.2645376 -5.261603 -4.251372 -0.15890297 6.7109213 1.8478521 -5.982673 4.523218 5.9146724 5.217557 3.8299022 -13.627544 -7.127344 2.1094882 -5.6419964 -6.011768 1.3034668 -1.7501915 4.36343 -2.21075 5.6041393 -1.4499068 10.074396 -2.2709513 -2.325406 -2.2788632 1.4229367 1.0686909 12.077018 14.762864 -2.3321643 -7.604007 6.5532155 1.1802299 -3.2842956 -3.5016766 0.22363576 -0.36743575 9.4587345 -4.9773707 -4.9305315 -5.0739 12.05243 5.02703 6.207151 -3.6899009 16.826614 -2.6538804 2.7367172 -16.159998 1.5147773 -3.380032 6.7520475 6.0499325	Glas#20 is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#20 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#20.
135635230	0.49220383 11.324212 -7.923049 -3.5794144 -0.97207505 -7.1672583 -10.954391 5.2880926 -2.0322623 2.6305304 11.213545 -13.233794 3.246795 14.214317 5.739027 -2.9126499 4.608344 1.0930152 -16.120247 6.9293337 -6.891651 -6.6487 1.4103976 -8.257789 -1.6966108 -1.0353054 -2.68364 8.765746 -4.852593 -10.220609 -3.8763645 -1.5855756 7.2193265 8.763506 0.8920497 10.960522 1.0038248 4.9572344 0.80461746 1.3717726 -2.624279 1.1081378 1.6019852 -8.871799 -1.4502226 -0.22225799 12.59799 -7.424501 -2.1119652 2.1202269 10.84962 -1.7678317 5.150898 8.603379 0.048543725 -0.8043442 -5.943528 -8.099764 -5.949365 -0.07427095 -0.16023646 -0.5540013 -2.1238592 1.3200603 -3.628967 4.507035 2.8380358 7.779644 -2.2648811 1.7283152 5.6774793 1.6471949 -2.8390863 -3.0543225 -3.7972221 -5.7051396 -8.722076 9.485793 17.882748 11.225469 3.2054477 -9.722396 1.7766913 4.190484 -0.4657339 -2.0912814 -0.8690904 0.110708565 10.74401 -4.4954057 -3.716691 -5.5738335 -0.50195134 1.9727831 -1.2577983 4.346452 4.2405176 -2.350876 -7.678483 1.7510844 -2.6071477 -8.701912 -9.911371 -2.8390126 5.32383 0.37891865 2.043253 -7.8728037 4.403792 2.9802847 -7.7949452 -2.3746793 -6.3639627 -4.5224223 6.615323 -2.9193575 1.29906 -0.74211574 1.3134462 10.03406 7.0514297 -4.397753 -8.324603 -8.103781 12.262548 -9.577768 10.545977 6.8298655 -0.665869 5.1416187 4.5282955 -3.8725045 -12.665325 3.1030235 10.362937 4.5258856 0.67595357 -8.768109 6.1652894 10.734936 -1.1381524 -2.5904047 -2.9414208 5.1232 15.785584 -8.628216 -4.3010426 8.63962 -8.361376 -0.7186534 9.654478 -6.731752 -17.437141 0.42378145 -0.35454917 -2.0411022 7.7848372 2.151927 -2.1745927 -9.060067 -0.85731155 0.44161737 -10.280434 -0.39972663 10.040406 -6.5617247 14.044092 8.924336 -6.4814944 -6.2877984 -0.2576703 2.0335813 10.857767 -5.342638 5.7698197 -3.6981962 11.698101 2.8080344 -4.0786977 5.0388036 7.717363 -1.2440398 -9.371806 -6.585078 3.814375 -0.059791118 -14.025452 7.3824167 -0.19437501 -1.4564041 12.696096 2.513008 -0.03644058 -2.9049833 -11.533476 -3.8957808 4.264532 -5.005765 -2.5397556 -3.0827262 -1.2119739 -13.196869 3.285581 4.652908 0.7016355 1.5675234 0.76580906 -9.108669 9.819772 3.5724003 -4.644841 14.106872 5.573259 4.825909 9.160478 -0.51549613 -1.5988216 5.440759 -1.894052 -4.24891 3.8545585 -12.002576 -10.218783 -6.1495466 -10.148008 -1.1679968 14.505844 -10.55256 4.2300377 -10.165606 6.3376822 17.423347 5.312123 -4.389022 -3.253349 -0.6286992 -4.879004 2.618401 1.9619646 -0.16533707 3.9143343 -14.18094 -7.359461 2.8338096 -2.387565 -5.552934 10.952036 1.9656483 -7.893062 4.9975758 3.2403235 11.100733 8.75635 -2.571643 -8.33366 -1.5082763 8.053185 -5.301688 1.7203283 -14.832516 2.5632467 -5.6602674 -8.320333 5.8314533 -13.347669 -1.3414773 -0.6587141 2.5273683 1.5149014 7.2156124 3.3099399 -1.7850091 3.8622766 15.531637 13.279625 -9.524574 8.035771 9.690713 1.2714486 -3.4093509 -15.071284 -9.59839 -7.7932167 10.448661 7.4014087 -4.281646 3.6205637 0.36230034 6.5531454 0.76944 3.184458 2.3620732 8.09686 -7.3047395 7.744945 -4.0509014 3.0922487 3.0786893 1.0446604 4.2147484	AMPK activator PT 1 is a member of the class of furans that in which the furan ring is substituted by a (2-amino-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl group at position 2 and a 4,5-dimethyl-2-nitrophenyl group at position 5, and i which the amino substituent of the thiazolone has been substituted by a 3-carboxy-4-chlorophenyl group. It is a direct activator of the alpha-subunit of AMP-activated protein kinase (5' adenosine monophosphate-activated protein kinase, AMPK). It has a role as a protein kinase agonist. It is a member of 1,3-thiazoles, a biaryl, a member of furans, a C-nitro compound, an aminobenzoic acid and a member of monochlorobenzenes.
53477565	3.3741794 16.503035 0.04769315 -21.839716 -8.214295 -25.145266 -5.940915 13.709586 2.2333078 23.054804 17.88727 -17.213144 7.3022265 15.131756 13.673539 -21.354998 14.87728 -3.0306373 -50.454327 -4.7818747 -5.6482725 -25.717342 -20.615126 -27.081089 -20.047031 0.37106672 8.163055 45.343285 -12.605777 -21.099447 -3.5994754 -2.2539346 8.48342 13.202581 40.08586 11.388001 -3.991551 21.593046 1.4025909 0.021261431 2.0765383 -6.351959 -2.5551102 -19.023699 -24.314047 10.659605 0.80789405 9.540363 -4.9362392 26.093641 27.18597 -12.4144745 30.24222 22.381529 27.869314 -9.395022 -11.31404 -1.1850436 -8.899668 -19.288946 16.697906 -22.77795 3.1760478 31.943897 -13.522599 8.978015 10.783075 -6.280326 21.06206 -8.442363 13.26924 15.474498 -36.583923 10.684788 -7.321398 -2.1149652 -31.073647 16.21723 9.099426 -10.343324 -21.507494 -6.7428117 -11.7747 11.115449 7.40578 -0.32461256 14.285161 -1.593519 23.718718 -9.411687 -3.6622257 8.893127 23.704002 3.9047914 -3.9599695 -4.899479 24.257015 2.6729472 12.27535 -5.909343 17.640833 0.4864571 -29.67925 -11.219308 -6.6100836 14.297336 -1.5830945 -4.0644217 17.827114 17.083279 -17.334303 10.652297 -23.902655 -5.6914086 6.7566056 -15.304827 -16.262054 10.0149765 24.185335 35.57111 33.808784 5.883714 7.0827355 8.558455 9.454942 -56.407055 36.023563 31.03961 -13.5902605 30.38299 15.501501 -2.8916807 -32.57548 27.53667 41.51526 -1.8543711 5.8978806 6.103665 57.704308 33.606888 -23.93698 0.35080016 -0.69272685 21.20671 35.023373 -63.292217 -11.932017 25.075657 -46.390713 7.5984826 -4.1423845 3.4823992 -47.248795 16.994633 10.029538 1.58862 30.583849 40.9897 55.995056 -19.269026 -49.871155 12.375634 -15.842001 -23.604902 13.763076 -6.0868335 28.116802 30.98645 -28.266483 6.798211 18.826134 36.616684 3.3191452 5.7643113 -18.392912 -8.580393 41.59366 31.148682 -12.965442 -16.280508 -9.221948 4.139347 -27.29042 -3.2996435 22.152565 4.4066615 -7.2500625 -5.472687 3.6798286 4.547643 6.578701 39.657387 12.703688 -4.3261766 1.1774979 10.329642 19.626553 2.0725994 4.6446815 13.439261 -4.8820405 -0.59541464 18.29853 25.948835 3.6405098 -5.635645 3.5599108 -8.633019 9.247018 11.493486 -14.830776 6.6186113 -6.513395 -26.138151 4.2736745 -0.93300974 5.7906294 -1.4634889 28.423223 -10.214827 -4.3748293 20.994791 -18.191418 19.17856 -35.150192 5.2139845 -17.688152 7.431416 2.9322264 9.99455 3.3460996 9.721577 -8.551385 -14.349742 7.295942 3.8131497 22.552303 -16.223433 -22.32626 -25.388746 -6.15961 8.117522 -0.056449354 -13.189906 4.29761 11.869018 0.47505188 -5.428844 -9.719452 20.279236 10.864529 0.24557975 -2.6490662 7.277283 11.554294 1.0988233 13.060891 -29.224394 -14.351588 -4.361943 -9.975165 -31.237207 -7.4410424 -1.2841432 6.32486 12.748489 15.875974 11.903721 19.495079 -9.076601 -12.204935 -3.7544832 13.818147 5.8596253 15.679251 32.90591 -2.0024617 -6.8723493 17.070835 6.037754 -21.762123 19.196928 -18.189247 -6.4286795 25.63258 -11.434203 -7.7937565 -10.918967 35.48945 21.593117 25.28476 6.0858483 27.477333 4.543463 4.372749 -26.106308 1.6381738 10.16028 14.111375 10.20083	Beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-) is an organophosphate oxoanion that is the dianion of beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.
22292715	1.9763765 2.5242462 1.282286 -4.832923 0.27472842 -4.4650407 -1.2635915 4.2543826 -3.7104113 2.5267987 3.7311122 -6.523482 0.8039661 -2.541864 -2.1842527 -3.1698883 -2.3458319 2.6254127 -5.849307 -0.24441811 -5.471527 -4.340142 -0.65580857 -9.068682 -1.8832006 5.185271 1.2729032 4.6984344 -3.776739 -4.0395727 0.061280504 -4.542334 -0.5964571 3.81833 4.2951913 3.853439 -3.296059 8.433751 -1.8018267 6.8435173 -2.2519486 -6.180191 0.01941423 -1.0884799 -6.1502028 0.5314371 -1.7679474 2.0133429 -1.0884703 4.4667 5.5054507 2.5146608 3.6385317 4.3663507 3.5763059 -3.9444633 2.1368015 -1.1344135 0.09767577 -1.4034408 -1.4257436 -6.8833756 1.3161932 7.5311847 3.736812 1.1671212 0.30914164 -1.2403935 1.6173141 -1.4283987 0.4724067 -0.6036011 -3.6359687 3.0090864 -2.4481766 0.0008596033 -0.72013646 2.720503 0.41561168 0.94833905 -4.929537 -2.292713 0.17010659 3.8358436 1.760805 -1.4592297 2.2102442 3.0958257 7.025539 -2.414994 1.6461855 3.8654594 2.3335547 -0.6811305 0.071015954 0.50147104 0.8514144 -0.47157717 2.026417 4.6310363 3.9427078 2.9298398 -3.768861 -1.6343725 -5.3781943 2.856944 0.24869916 1.5362169 1.7861001 5.635866 -3.3290045 2.52613 -4.840122 -0.51896465 1.7675633 -1.0990857 0.0031826496 2.3001626 4.759724 6.045572 7.7737217 2.2277215 -5.238127 -1.0804996 1.7397859 -8.315214 4.768683 7.7818136 0.8346753 2.7984276 8.211705 -3.768482 -3.5949845 2.9005876 4.7769313 -0.92073184 2.9090853 1.2906665 9.504885 -1.2934916 -4.3276196 0.7479245 0.16896513 4.442983 7.666098 -9.620845 -2.5960972 6.15214 -3.8154588 1.3521692 1.3374685 0.14396602 -5.202526 1.4117159 -2.453192 1.9330825 5.024512 6.0974116 8.344148 0.32188034 -6.640152 2.036132 -3.298086 -5.5999727 4.670502 -0.5062805 4.491354 5.362615 -3.5781898 4.7017703 2.0842333 7.00298 -0.9910557 0.5781773 -1.4885293 -0.98322594 8.994372 4.506206 -7.677614 -10.206261 2.1234546 0.83306897 -4.104152 1.5828518 4.6831303 2.1718252 -2.1743462 0.69289243 4.0380163 6.452301 2.4384654 9.110061 -1.9729182 -0.67801714 -1.4023205 1.2556846 0.6248065 4.5731354 2.669296 0.09799671 -4.862791 -0.39441207 2.4526384 2.7432969 0.8949131 -4.9598727 0.94182944 0.65783364 1.0081224 1.4665302 -2.229886 -1.248606 2.9059258 -4.9314356 0.8005444 -0.39796028 -5.9326653 -1.8449088 5.019929 -2.3745775 -2.2082782 3.6941237 -3.506074 3.269438 -12.171824 0.77767205 -3.0057783 0.27006483 -4.9472213 4.972936 -0.13774534 2.0527146 -3.722907 -2.8753812 1.4856714 -0.48730338 7.0373263 -0.23998807 -2.4915023 0.8635376 -0.009250086 -1.7865255 1.9469391 -1.4946666 3.3110905 1.553493 1.4889743 -1.0320623 -3.231759 4.250465 4.3839154 0.14128816 -1.2409878 2.8810995 -0.072090596 -1.8961531 4.212379 -5.244068 -3.521632 -2.3466537 1.4723226 -3.7511418 -0.37501207 -2.8947747 3.0429265 0.8934115 0.7846798 -3.9409142 5.997888 -2.4350085 -2.547316 -2.4444232 1.1868339 2.7043908 1.8010497 5.9445934 -1.6339663 -2.6588075 3.6081064 -2.914826 -3.8235176 -1.124312 -2.7679133 -1.2889926 6.5936036 2.1140344 0.9586128 -0.53669846 4.2111397 3.440962 6.9280024 1.9658046 4.5830393 -1.5544086 1.2353057 -5.924146 2.711634 -0.49132663 3.9561715 3.199144	2-hydroxymyristate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 14:0. It derives from a tetradecanoate. It is a conjugate base of a 2-hydroxymyristic acid.
5280631	-5.8438644 3.0482225 -3.1712642 -1.1163005 2.1698372 -17.92322 -5.9973755 4.1831436 3.4624555 1.8004941 12.189981 -12.671254 -3.9139419 16.674467 12.9724655 -5.112708 3.860925 -2.6930819 -21.35338 11.592795 -11.163418 -8.872463 -1.0036435 -8.964745 0.8432131 -3.6935527 -1.8138111 10.912044 -9.975949 -1.155646 -3.5493438 0.09428155 4.2796893 9.07344 1.7425405 8.298835 -2.1207886 7.4988713 0.0015524458 -4.8550625 -1.3169689 3.1071634 0.963211 -3.3388455 -0.5846813 -3.5510488 12.745675 -7.322402 0.27042615 14.939839 7.5296984 3.5834324 8.906138 8.608573 -2.4635148 6.594369 -12.558409 -1.5355204 -5.374442 -4.4952497 -0.48968434 -3.3561802 -3.8057532 1.3609556 -7.3084197 1.1080962 2.5111015 2.043203 1.8833966 5.87429 6.9678264 -4.112676 0.5003098 1.2990459 -5.5545096 -8.608458 -14.071006 19.460526 13.577001 14.355822 3.6749468 -8.206322 -0.28903764 1.6545454 0.825248 -2.273368 -6.3544936 0.7934343 14.755926 -4.311441 -2.2316113 -9.003438 -5.135889 2.5352983 3.7069242 0.44867682 10.842364 -4.409894 -5.874064 4.4439106 -6.2005234 -6.115132 -13.365131 0.6276423 6.2429104 2.5819275 -3.0365067 -8.467804 5.0045123 -0.32502258 -15.666922 -0.2801811 -0.45201772 -2.890218 9.206127 -3.5576503 2.0219066 1.570316 1.101182 16.265814 10.001331 1.1180334 -10.900158 -10.69578 12.741747 -8.985808 12.615879 3.3187544 -7.104509 3.789463 4.9734917 -0.8196195 -7.6316676 5.9080667 12.467911 6.2454357 4.1190405 -8.1307745 4.811407 10.879657 -9.175505 -2.4431186 -2.9566784 4.108334 20.002577 -6.4336786 -5.365441 4.3193183 -5.298844 -0.5608498 13.871418 -7.665232 -8.842831 -1.550793 -4.061213 5.9703183 9.596546 0.02930296 3.5885725 -7.084604 -3.8766527 1.4764365 -7.434104 0.8163864 11.258575 -4.9723616 15.664165 4.057198 -6.0650363 -6.007076 7.089875 5.6093435 10.5811405 -4.170171 0.2649117 1.4416685 11.070749 6.3103485 -4.6467323 1.9204026 1.9780893 6.0412908 -11.697695 -2.35463 5.6935353 1.5501602 -4.8605623 4.462797 2.1469069 1.7821347 9.818059 3.0502014 5.604282 4.9658694 -6.958213 -5.246385 8.348231 -0.6647699 -4.243291 -4.3628464 -2.926044 -15.731604 8.623968 7.585187 1.1369581 3.8965366 -3.715212 -0.67598635 5.9830446 8.080464 -7.490978 5.609347 -2.7139983 1.1853389 7.035643 2.810098 -1.2516873 2.0443401 -4.830273 -5.70375 -3.1933925 -8.943628 -11.310176 0.10742362 -5.936607 -7.478688 8.948424 2.377329 6.3394804 -3.0622063 3.8941917 16.826391 4.389704 -0.7007643 -5.6848297 -1.8520274 3.155118 2.0849786 -8.252364 -3.9609904 1.292745 -8.170002 -4.9023523 0.06614002 0.77469677 -0.6252622 10.6470995 -5.3628798 -5.9589405 -0.12139812 -0.85923254 9.481961 6.6703887 0.53095675 -9.16927 -1.5742934 3.6249275 -10.922924 2.856084 -7.237385 0.31098267 -7.670048 -1.263912 6.271278 -8.996194 -5.454606 -0.8145881 3.5005794 -0.1458865 9.690053 5.631598 -6.4463663 -1.5666034 18.567068 18.37723 -0.8089746 5.34741 1.7509043 7.9465957 -4.8672395 -14.499603 -9.92618 -8.200949 12.361402 14.260634 -11.546157 8.380422 -1.126512 15.623721 4.471871 7.549879 -4.4647865 14.40876 -4.268274 2.1782422 -6.178088 -0.091492444 -3.062958 8.444421 5.7320113	Quercetin 3,3',7-trissulfate is a quercetin trissulfate having the three sulfo groups placed at the 3-, 3'- and 7-positions. It is a dihydroxyflavone and a quercetin trissulfate. It is a conjugate acid of a quercetin 3,3',7-trissulfate(3-).
148879	1.8999631 5.9349055 3.089495 -6.8612843 0.35920617 -5.797133 -3.9291165 4.4083185 -4.326218 2.9331682 6.3755064 -6.72997 1.1762459 -3.4542 -2.2631347 -3.842482 0.5874626 4.2534966 -9.372635 0.19104293 -4.886096 -2.9066734 1.2393143 -9.833877 -1.9706557 3.9259005 0.30207744 7.0714755 -5.344871 -6.3837047 1.0846239 -5.6858644 -2.5016613 5.2449746 6.317121 4.6756043 -3.980478 11.53939 -0.28611213 6.4287224 -3.2682207 -5.6628017 -0.7516571 -4.515714 -9.100736 -0.56984836 -1.9385388 4.4662867 -0.9631595 7.2613935 7.007831 3.3227577 4.616159 4.7617617 4.4506187 -5.063791 2.4594083 -1.5819576 -1.4006553 -2.5711315 -1.9565101 -9.39414 2.1120632 11.0672 3.2816725 1.501568 1.299726 -1.5263721 4.926103 -0.015111896 -0.59256685 0.63348913 -5.712049 4.650431 -2.9487565 -0.45077905 -3.1002142 6.0601788 1.3542027 2.4293191 -5.920661 -2.0147204 -0.7459831 6.0459557 3.002997 -0.1778564 3.6945512 4.6408825 11.464581 -5.608189 2.5835757 4.5409617 3.6174006 0.37937623 0.6055842 0.04422924 3.4483643 -0.32403776 5.1982985 4.2272716 4.918538 2.7770994 -4.726415 -1.4750638 -8.574494 3.2937455 1.2474252 -0.10133985 1.2183684 8.267454 -3.600229 2.3304896 -7.332179 -1.812109 1.1037669 0.7079654 -2.2747684 3.9850028 5.2764773 6.345895 9.319443 2.2670605 -5.5093727 -1.8889383 3.5934162 -12.615339 7.9852223 10.306519 2.1995506 6.6600924 9.7416315 -4.086479 -5.1692657 5.9912467 8.086141 -0.5182287 2.4835272 3.55075 13.330911 2.1294382 -6.4663115 0.34563777 -1.0381567 4.014416 10.870787 -14.063162 -3.827004 9.5401945 -7.021068 2.6255221 2.8507757 1.2501726 -7.336372 2.1945007 -3.8232958 2.8195486 6.97143 9.90407 14.539463 -2.3456898 -11.208047 1.126709 -5.321357 -7.0221057 5.9820766 -0.6280047 8.359835 7.6351647 -6.482244 7.206952 5.4197416 8.631288 -1.2411082 1.9031384 -2.9110775 -0.5655198 13.234304 6.5837774 -10.470951 -11.319519 1.5274315 0.46033582 -5.461016 2.7060626 6.1106734 3.4101455 -1.9173547 2.1050663 4.157732 6.905666 2.5343451 12.387035 -0.7612648 -0.039822444 -0.3241547 -0.33108363 3.290937 6.5667768 3.448598 1.6843333 -6.2199235 -1.1617284 3.3253713 5.212917 1.5517544 -4.7001038 1.0348107 1.075002 0.09824914 3.3828108 -4.2882338 -1.1556728 4.2004776 -7.358054 0.038336754 0.8356153 -5.992589 -2.6465712 9.229948 -2.096396 -2.9681175 6.015008 -5.823307 6.3162823 -15.982834 2.3672378 -4.4490194 2.3803275 -6.105058 4.5617423 2.6033742 2.6379092 -5.136173 -6.571797 2.0780902 1.9822657 11.509091 0.08173855 -5.5707445 0.0383607 -0.20215873 -1.127738 3.3255365 -2.1822133 3.521354 1.1021312 2.1221464 -1.3782246 -3.4645658 5.9772506 6.0210705 -0.31677434 -2.1082938 -0.56849605 2.5177 -3.0279052 5.9551654 -6.3008356 -4.7292147 -3.0309458 2.4222555 -5.8838544 0.26912645 -4.135949 6.136887 0.02464804 -0.2587116 -4.24823 6.8789654 -3.775995 -3.5608358 -3.1343968 2.5873246 2.91652 3.3320668 10.52288 -3.8709202 -5.050265 6.023962 -2.3466134 -4.6109114 -0.23446974 -2.3762798 -1.3207549 8.339876 3.7038054 2.2396433 -3.8482668 5.9431224 3.6442132 9.037015 2.2073927 7.9527335 -1.9129547 3.9534695 -8.818073 3.3805583 -0.89145625 3.8251047 5.5866127	1,2-dioctanoyl-sn-glycerol is 1,2-diacyl-sn-glycerol in which both the 1- and 2-acyl groups are specified as octanoyl. Formula C19H36O5. It is a 1,2-diacyl-sn-glycerol and a dioctanoylglycerol. It is an enantiomer of a 2,3-dioctanoyl-sn-glycerol.
44583769	0.86950636 12.653014 -3.2816634 -9.006249 -11.816909 -20.13922 -11.807803 2.1436207 10.669589 10.35657 13.536044 -4.7879024 -1.2438552 12.540667 6.076382 -6.3639503 17.90645 -2.5526054 -29.590258 6.6444902 0.835948 -23.076717 -13.684053 -1.314726 -11.914354 -8.512087 1.2493503 22.328276 0.14763577 -16.037634 4.8270097 -7.99033 -1.8870717 10.588866 17.382975 0.7895632 0.9390378 15.108647 1.3513749 -4.114311 -6.9323716 18.624489 11.260702 -15.560743 -3.8702042 -13.625474 1.961123 1.5025578 -0.603096 14.612121 19.357855 -9.65827 12.120486 5.800048 9.827752 6.8393097 -12.522861 2.5897121 -8.977218 0.25887394 9.432941 -8.257595 -4.0679717 23.526234 -13.67368 5.6626534 14.282264 3.7904334 7.396193 1.4401152 -7.5782638 5.5370994 -16.844978 4.2916884 0.75640446 -1.1420515 -23.313326 20.60691 8.552301 18.358007 -10.14332 -3.6040602 1.5126925 14.002616 0.5356096 -11.184764 6.963234 -5.4781675 24.396181 -6.958574 -3.8428159 -2.8912337 -5.7588367 5.711925 -8.316415 2.2457013 11.1109705 7.257262 -4.439617 -9.745717 3.9836566 -16.536291 -17.058538 -5.77395 9.505112 6.824337 -2.8391235 -21.648674 -2.6204271 10.05772 -7.5260553 0.8020073 -4.212073 -6.5352697 22.899155 -9.826513 0.5004531 7.353994 11.157451 15.937327 2.343217 0.86062604 -4.330996 -3.2563937 14.786466 -28.465601 24.369524 13.518118 -1.4751636 16.983807 6.49535 6.581592 -23.080458 19.003506 29.482027 11.020789 0.71713835 -2.3279371 21.822449 23.488901 -4.556501 -4.313339 -7.669184 4.6632967 17.725296 -25.79743 -8.268143 10.618544 -18.177313 -5.3449883 4.0382156 1.6216915 -25.698097 7.010239 6.9542947 -0.607484 15.487676 8.48268 18.34059 -16.439108 -19.782227 4.5573683 -7.1170526 -10.428842 -2.7999396 -4.049727 35.32762 17.246513 -28.34385 -4.584309 8.931067 18.26394 9.465592 8.457813 -8.86018 -8.657888 11.556654 20.135975 -8.392008 -1.8892083 -2.650751 -0.8891154 -24.976938 -1.8058287 1.229877 -2.12696 -16.677233 9.968812 1.5350584 0.47310126 16.759365 6.7698894 4.208474 0.036696374 8.233374 -6.218374 20.657988 -0.84777683 0.78184855 7.64804 -3.1204584 -8.14695 3.2686706 22.198593 3.400188 5.208248 11.606909 3.698811 13.995449 13.44662 1.5741146 -2.767763 -2.5585592 -14.618274 3.738288 9.215942 -1.7996299 0.87614673 5.9354587 6.540927 3.9511762 -8.748544 -13.351677 4.0635247 -9.486351 -5.3495927 0.33601177 5.3584127 7.717286 5.804982 8.311368 11.271446 3.7900274 -3.6153095 -1.7224121 7.611903 3.043836 -0.38548538 -13.213436 -12.051828 -2.4299784 1.6061145 -13.553198 2.6296403 -0.5672535 -10.190105 3.219506 4.1022663 -11.650903 -9.427324 8.760681 6.489105 -4.712137 -0.23512614 -3.400962 8.038637 1.1253377 -9.573636 3.3097324 0.9368631 -7.7912674 -5.728292 -3.3532722 -0.9172154 -10.217305 -3.6810224 -6.5038753 4.451799 7.7800303 -1.9115208 3.6496696 -10.636674 3.1982055 22.03134 17.956266 -3.474081 -1.933219 3.4662173 -2.767268 0.68139666 -24.212645 -7.210884 -6.0561905 14.13604 6.108927 -10.939495 -3.84177 -6.461045 16.015738 5.828125 14.734365 -1.7321724 27.40084 -0.7077702 -1.3291719 -27.438198 2.7718937 -5.6627746 6.036053 15.897381	Hypoglaunine B is a sesquiterpene alkaloid that is a macrolide incorporating a substituted pyridine and dihydroagarofuran moieties. Isolated from root barks of Tripterygium hypoglaucum, it exhibits anti-HIV activity. It has a role as an anti-HIV agent and a plant metabolite. It is a dihydroagarofuran sesquiterpenoid, an acetate ester, a 2-furoate ester, a macrolide, a sesquiterpene alkaloid and a pyridine alkaloid.
447555	0.36878958 3.0970137 -4.153135 -2.573444 1.9452853 -5.7091026 -4.7770762 2.2064066 -4.73563 4.3323307 2.426298 -8.568059 0.4242049 -3.7693408 -2.5510378 -3.5538592 -0.092672825 -1.6422378 -8.04898 1.9292021 -2.3899667 -1.1978052 -1.9581413 -3.9008636 -0.34700215 1.9395597 -0.52035815 2.6940572 -3.7196794 -4.641137 -0.16852154 -0.06675793 0.27668178 3.5903325 2.5075397 -0.5244138 -4.751015 2.160165 1.7110293 3.8485978 -2.884007 -0.051971532 -2.699181 -0.07324089 -6.3435626 -1.065493 -2.364317 0.15977705 -3.1660688 2.4426408 1.1473637 0.54049677 -0.028207786 1.3671137 1.299601 -0.5478789 -0.49780703 -1.9075655 -1.9191387 -2.9521422 0.58238363 -2.945335 3.6660812 2.7879395 -2.0791266 3.4185774 2.6499982 2.9650075 -2.1376204 2.1229618 2.704206 2.4125166 -6.318289 0.10148576 -2.4925666 -0.9976737 -0.80561644 0.14385629 1.1999233 6.405229 -4.1757455 -2.851312 -4.949975 5.008951 1.9293576 -1.9084237 1.003467 2.3353667 3.7050502 -0.16223878 -1.4894665 1.7285033 -2.459094 1.8458112 -1.6923599 -0.60084134 -0.7621327 -2.8375287 -0.30150872 2.3901749 3.3260174 2.349435 -2.4722056 -0.9186651 0.9260961 -1.7526225 2.7290492 0.13536833 -0.7847992 2.1695995 -2.548679 1.0117218 -4.064376 1.4194543 3.6110477 -2.2797558 3.674012 0.94452375 1.3169321 3.528359 1.253646 -1.0466001 -3.3558526 0.55264324 -0.811289 -2.777799 4.6734543 5.8264794 1.5102196 0.47980392 6.8625984 -1.4450929 -0.348898 3.7928493 1.4779346 -3.2730076 -1.4858177 1.4644934 6.055782 -0.43390954 -0.6344769 -1.974385 1.9348971 1.8977977 5.5042996 -3.940971 -2.7964091 5.5451655 -5.265504 0.3232554 2.6352315 0.50539213 -0.5670708 0.10577544 -0.38252217 1.3707597 4.070603 3.6754277 3.7234397 -1.1337206 -4.073848 -0.85710156 -0.6398072 -3.0571253 3.0091233 -2.7701044 6.3424177 2.422579 -0.9798201 -0.93494916 -2.5731897 2.4910057 1.5161586 0.39672908 0.85924906 -2.3776414 5.5172467 2.756869 -4.9914436 -7.922762 2.3887508 -1.2944686 -3.3104928 -2.403525 4.0744343 2.5258272 -1.5370408 -2.1874678 4.250785 3.2903192 6.4855776 4.423148 0.3868807 -1.1100492 -4.8179083 2.8292449 1.6876819 1.9573405 2.6744263 -1.0877159 -4.212905 -4.362332 0.41544154 1.7385883 0.733615 -1.8620002 1.9139377 2.3177664 2.8134172 2.0803692 -0.6741565 2.058908 0.9753789 -2.065485 1.3601575 1.8303198 -1.8811518 -0.08574726 2.836812 0.17932898 -0.46191972 -1.4689232 -1.7189641 2.1723819 -7.416716 2.0015767 -3.3474758 -3.921271 -5.5875325 3.5223465 -1.5927955 1.3305727 -4.520887 -0.9457104 0.8528448 3.87766 4.224911 -1.3639315 1.4620898 -1.4279118 1.9768366 0.39513677 -0.04087323 0.582972 -0.8915434 -2.3438318 0.9575781 -0.54307467 0.5942892 3.0115767 3.900593 -0.85393304 -2.2070765 3.9884248 0.21777496 4.5716496 2.5061796 -5.4455013 0.6248285 -0.81261474 1.0658822 -3.5803196 -0.65867305 -1.5643791 3.7220073 0.6095421 1.3245113 4.2225437 2.88782 -0.41429362 -5.319147 -0.0305314 2.3925865 0.87256926 0.5677756 0.39378315 0.1541806 0.5901612 0.57743186 -0.37660933 -1.6629915 -4.148207 -0.106921434 -2.0714974 3.6223059 -1.9567184 1.588782 0.17452365 0.34118113 -2.1357725 3.9133224 -2.0189512 1.243358 -0.6470464 0.5856359 -4.376465 2.586116 2.1071515 1.6447291 3.5555346	L-arginine amide is an amino acid amide resulting from the formal condensation of the carboxy group of L-arginine with ammonia. It is an amino acid amide, a member of guanidines and a L-arginine derivative. It is a conjugate base of a L-arginine amide(1+).
485853	2.6061423 5.0952926 -0.4858105 -4.4594975 -6.8326397 -6.293166 -3.1104379 -1.7287089 1.6144531 6.0675755 4.3273277 -4.457643 -1.8085808 8.679885 1.437501 1.133688 8.442935 -2.4003065 -10.313868 6.7831984 -4.2106123 -10.353006 -8.097148 -0.91106975 -6.8052855 0.63109136 0.85805523 9.642226 -0.4614547 -5.255146 2.5522232 -2.1069806 -2.4060025 5.9189153 11.406022 1.4452761 -2.0203912 5.8640428 -4.4934416 0.7885991 -5.1115856 3.2511435 8.202105 -2.0810616 -0.7564784 -1.5333273 1.7979934 -0.4415031 -3.8147726 5.7139864 7.8995523 -4.889664 3.6578987 -0.041776106 2.6251044 5.9738097 -1.6151364 6.575112 -2.398069 -0.24109158 4.279959 -5.164867 -1.879809 12.255256 -4.6555853 -0.09583607 3.4605548 4.752643 1.5318074 -4.338771 -2.759414 3.9398017 -7.0095787 -1.6219006 1.4352354 -4.317435 -3.6430097 8.055826 3.600404 6.9890585 -4.828847 -1.4238808 -0.21638331 6.537718 3.049099 -6.662334 2.5906572 -3.237576 9.494537 -2.868368 2.0022526 -0.039735705 -2.5643873 2.3485332 -2.7053277 5.6571817 0.2848276 1.8498471 -5.0220227 -2.0396645 3.979489 -6.895991 -7.296847 0.075876415 4.212406 2.8056023 -5.426928 -5.8143835 -4.606059 5.88352 -5.7823687 1.0521334 2.3280897 -1.2652704 7.9343233 -5.0337815 0.8285794 2.2949173 4.088352 5.8035026 1.6221228 2.6362963 -4.0502033 -1.5507538 6.206359 -9.80011 8.614947 5.16926 -4.029091 4.874834 3.4389377 1.5609078 -11.137908 3.9495363 9.723624 2.1924007 3.9432085 1.2561165 11.191467 6.4290667 -4.551368 0.86289203 -0.9912721 1.848609 3.2499113 -7.5922546 -6.4864316 6.1081634 -4.0767612 0.6708981 -2.8968875 0.057558864 -7.3005953 2.3630006 4.705421 -1.4519855 6.064073 3.9742537 4.7267656 -3.2006383 -6.061971 1.1728265 -3.6208138 -1.4228718 -6.229003 -1.7370481 9.860732 3.033299 -6.7940207 -2.6687405 0.7076068 5.5320215 2.8976593 -0.121822596 -3.4091573 -2.4295864 3.3708577 7.13701 -3.2468562 -0.53189695 -2.6499937 2.66219 -6.502575 1.407663 3.3484209 -1.5998907 -3.3375607 1.9080502 2.0069647 1.64294 6.4641447 5.8244114 3.218687 -3.5589557 3.0950472 0.23366047 6.520722 0.45797873 3.2892818 2.8238325 1.7717624 1.3785962 3.9681456 7.709206 3.3322306 2.6113732 4.0530334 -0.09263241 3.9632688 5.8477774 1.1586691 -0.5592252 -3.7682953 -4.8216987 1.9701452 1.4613199 0.47519758 -2.3749924 1.0139127 1.02735 0.76256174 -3.4794798 -3.4576032 2.479699 -3.0369499 -3.830102 -3.1087158 2.8022647 -0.97608244 4.903707 0.4889284 1.9336753 2.269074 -2.2811475 2.548686 1.0472094 1.1516781 0.37262595 -3.6247194 -6.8197513 -4.1426435 -0.2277905 -2.0817764 2.0223274 -1.8687971 -2.2123837 -2.1744838 3.2681456 -2.5867825 -4.1030407 3.5317345 0.21748988 -1.8983438 3.7769318 1.9912554 2.9408946 3.5491023 -3.1602304 1.4839084 2.7441435 -6.2034154 -0.38797382 -4.283785 -1.3442609 -3.9142547 -1.9906138 3.1959133 -1.006291 4.200478 -1.8475511 -0.18481515 -1.7481608 -4.6351523 5.375655 5.6785865 -0.40722743 0.1547566 1.7013464 -0.7056403 -2.8592129 -8.477102 -2.0827827 -0.8088834 2.8915205 1.8530543 -5.4101424 -7.3262534 -0.6034217 6.8465214 3.737001 3.1218858 -4.3852406 11.916992 -0.9262496 -4.045001 -10.167552 0.5436385 -3.8339047 2.84036 5.3992457	Sordaricin is a tetracyclic diterpenoid that is produced by several fungi including Sordaria araneosa. It has a role as a fungal metabolite and an antifungal agent. It is a tetracyclic diterpenoid, a bridged compound, a 3-oxo monocarboxylic acid, an aldehyde and a primary alcohol. It is a conjugate acid of a sordaricin(1-).
136254572	1.4526544 12.854 -3.0489895 2.126557 3.1992228 -14.12678 -5.9824696 6.7496552 8.888263 3.5821123 7.212762 -10.233582 -4.046247 14.800595 2.907149 -4.914873 3.0412116 -0.45477313 -21.178513 7.789998 -7.494828 -8.7866 -17.11323 -3.722285 -9.167943 2.2539916 -2.978876 5.3142843 1.7819564 -6.982195 3.2425904 -0.54739845 5.120526 7.5138326 14.655648 0.052008644 1.2225924 6.821115 2.2035513 -7.973447 -5.64311 1.9880937 -1.6791841 -1.8555305 -8.564616 -0.38092816 4.9055424 0.2783533 -0.8073101 3.682039 11.377781 -4.6355357 5.1277285 7.817127 7.474935 -3.1780849 -2.5131783 -2.4258974 -7.92716 -3.598713 2.2431247 -3.9399197 3.6030133 8.96254 -5.6219296 -0.10076021 2.2410164 6.3068204 1.0387286 -0.44158405 1.9326677 0.7022103 -7.5259533 0.49819314 0.061643735 2.5782294 -8.220532 7.0721035 3.7002988 3.3560894 -3.4796267 -7.3772473 2.835133 5.194754 -4.6013765 -0.9940558 9.395203 2.4158132 4.733816 -6.2188263 -2.2053246 -2.4747534 3.0877616 -1.8724597 -7.0525575 -1.5750635 6.816812 -3.282165 0.8444599 -1.6108142 4.5973177 2.3831024 -12.738344 -0.30981833 6.9552965 -0.21527667 6.6444445 2.3882928 2.4584625 5.76456 -5.630655 -0.8710059 -0.2963824 -3.5377946 13.666376 -4.7974305 -1.7229838 -1.3235633 13.023289 8.27795 9.083437 0.37054244 -17.671585 -2.5382886 8.75874 -9.715535 16.629189 4.6319795 -2.666465 8.878541 1.53361 4.108915 -11.229667 9.498098 21.078327 1.5156054 9.480128 0.17724985 12.579191 12.617404 4.9135113 -5.0389338 6.169773 9.406895 12.50081 -0.32914796 -3.7927766 15.604412 -13.475639 -1.1358669 9.291531 2.477583 -17.082617 -1.2256922 -1.1367188 1.9259613 13.394871 7.7243075 6.998 -7.021185 -5.6175647 -1.148724 -13.59458 -2.469634 4.918499 -9.169328 20.10614 5.564425 -7.0143356 -3.4950461 2.0317593 -0.3377601 9.8221 -7.2317047 0.21855542 -1.641719 9.153421 1.4874929 5.759988 6.132239 -5.3554735 -0.22864848 -2.8336504 -3.330904 7.1888256 -3.105675 1.4691395 -4.490453 4.384234 -6.7161593 10.239483 0.5764982 -1.5816928 0.17301345 -5.3329926 5.3189197 -0.19204637 -5.3386574 -0.92975914 -1.0240089 0.28212535 -4.840793 5.288861 9.657098 6.110159 1.8382195 3.0920808 -6.0376487 6.285054 5.703466 4.1008716 2.6849873 -1.3623016 4.0715013 -0.049542755 7.878578 3.066492 6.7407117 2.4435747 -4.313317 -3.0596864 -16.536642 -3.9565747 2.712972 -5.130265 -8.601818 -4.0718846 -7.717984 2.1335557 -3.769179 -1.756048 3.7594075 0.17540261 5.159123 -2.1549125 -0.90845007 6.9652596 -0.006456867 -1.821735 -2.6604507 3.114386 -10.183113 -8.450065 -1.0677592 4.803719 -2.5587997 3.9575136 -4.612897 -2.037643 -3.5895839 9.963167 3.9349284 3.3061037 4.8542814 2.6055908 7.665839 0.98078865 -13.925106 -6.0423017 -2.76941 -4.679937 -3.314854 -2.4837492 3.6319346 -1.4342209 -3.7581444 2.825752 1.0696949 3.6828325 0.21339971 1.8704579 4.0253773 5.645552 -2.1107116 13.5048685 4.359071 5.9483466 -4.4859843 -2.0707047 2.325307 1.7493142 -7.013689 -2.8151212 1.7267199 4.41098 -8.922355 -5.4950404 -6.155222 4.250192 -3.565868 2.5210352 -3.7570038 10.547691 -4.122333 2.1071723 -6.9114437 -2.108746 -1.0724436 1.399688 2.5349133	Guanosine-5'-phosphate-2',3'-cyclic phosphate is a 2',3'-cyclic purine nucleotide that is GMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. It is a 2',3'-cyclic purine nucleotide, a guanyl ribonucleotide and a guanosine bisphosphate. It derives from a 2',3'-cyclic GMP.
91825697	-6.385569 13.917495 7.56307 -1.2000873 1.4375887 -40.299305 4.983671 -1.5326943 24.51453 8.859755 -1.0855452 -9.7828865 -19.495478 13.053071 10.486204 -4.9160886 11.110311 -18.151518 -48.56968 22.644026 -11.897887 -31.913462 -22.618626 -9.959569 -18.353247 4.8396926 5.311908 12.472219 3.5918767 -13.109547 4.98419 -3.7616553 6.1485157 18.083458 34.488407 0.5935533 -10.250064 20.803366 4.910212 0.48182368 -22.187323 8.818387 -3.8362432 2.0766141 -6.409304 -0.5639359 -1.8685938 13.796896 -1.9003893 42.940495 14.813665 -6.323514 20.694399 2.7206514 32.085407 0.7256438 -8.025907 20.369865 -7.390644 -4.0138426 9.396927 -14.690205 2.4920175 11.210072 -13.079043 0.43408906 9.523198 8.540321 -1.4300067 -15.691813 1.7461728 9.245942 -22.366081 9.080017 0.10762614 -13.369078 -35.351734 22.556301 -1.4985309 5.365311 -20.661238 -14.830707 -11.099526 6.3736978 11.547092 -5.2741704 18.13869 4.8692822 16.297176 -7.0455837 -3.4068887 -0.28236228 -0.522527 7.9637737 -4.229757 -9.220408 18.052402 5.842097 0.84578687 -7.8993964 19.890644 -2.2576792 -27.871805 -1.1526225 18.946209 8.335436 -2.982025 2.093202 3.2269034 10.777516 -15.63681 12.453342 7.2683372 -3.9208086 29.520018 -19.623848 -8.060394 11.253776 20.99049 15.984062 18.645512 6.7170596 -22.497683 -7.8872943 13.654959 -39.984497 33.817974 16.429043 -25.687227 17.038845 -0.05648869 9.120836 -26.152199 34.052586 43.202255 8.939765 10.147717 -7.0989203 32.167267 28.249336 -16.09202 -0.5900331 6.8606577 8.850657 44.425854 -15.622218 -15.797739 33.13449 -26.0253 3.978748 17.609957 8.410407 -19.794607 8.808913 0.015339866 11.038455 37.16366 19.88535 40.214256 -9.665086 -37.781845 2.449233 -17.862526 -1.3197999 12.002955 -5.387732 56.334877 16.491846 -22.799408 -0.21352619 16.844349 23.348133 16.477589 -3.9351552 -6.4725466 0.96944475 26.752083 26.250492 -6.679473 -4.1667547 -21.73542 4.435161 -20.416803 0.6231776 2.2064066 -7.631199 5.2419443 -16.065712 6.796893 -2.0300267 13.985459 10.874421 5.6621866 13.251974 2.5111792 14.304789 3.677988 2.2399173 4.6797123 4.699084 1.067985 -3.4582324 11.068915 27.561802 10.231211 -1.9436973 -4.446808 1.3494585 -1.0236893 15.810836 4.383011 -5.6545 -15.251723 -7.9486585 -10.605772 17.613197 -4.4674754 0.45496958 9.634197 -12.012489 -4.2734094 -1.2511086 -1.9022543 19.20894 -8.481644 -19.258177 -19.87557 6.5074153 9.021507 9.984459 0.04132746 4.991737 5.1027737 2.7423534 -4.9795685 3.0561814 21.643263 -1.7766154 -28.241755 -12.974581 -6.5408154 -2.5347378 -1.6119707 -5.2254496 17.22121 4.85664 3.7347772 -14.683673 -5.3538623 -4.9982414 7.2907043 7.052609 -12.779345 12.474954 12.819707 17.49237 0.49000484 -29.54906 -12.888562 8.047229 -14.669268 -12.341054 4.4702415 -2.7947211 4.068747 -7.8375077 14.331956 11.398085 20.60005 -4.3237553 1.9618208 0.6194415 3.0707858 2.1339452 30.39178 28.0448 -3.697046 -13.591467 15.126649 13.646479 0.086891115 -5.806608 5.210615 1.2316744 19.670385 -18.171011 -11.883727 -8.383867 24.697197 7.0123496 10.453175 -12.975155 35.55387 -3.7837021 8.551011 -30.771513 -5.4798603 -7.82717 16.631517 8.039828	Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-D-GalpNAc is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-galactosamine residues linked sequentially (1->3), (1->3) and (1->6), to the beta-D-galactose residue of which is also linked (1->2) an alpha-L-fucose residue. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
121596207	0.1623029 4.5143547 -3.0369158 -7.743128 -6.630009 -5.259216 -5.6356406 2.9357934 -0.14518556 8.632502 6.6536603 -4.7196393 4.5068684 6.391674 4.5467863 -5.6230464 6.663326 -0.5000035 -15.109665 -3.021119 1.5066296 -10.181701 -5.97399 -6.101582 -5.1578097 -1.9106983 2.7303743 16.798223 -3.6612666 -7.434594 -0.86725384 -2.9476593 1.6764605 4.081143 9.934388 4.694032 -1.2228323 5.936745 0.2689504 -1.0064962 3.9190598 0.6909808 3.0095785 -8.492263 -5.7133794 -1.0915582 -0.2928977 2.127792 -0.7496974 7.3603144 8.308705 -5.2313976 8.258968 7.059637 5.451723 -1.2316817 -4.5125446 -1.7391065 -1.3990331 -5.267155 6.035546 -6.521354 -1.0228331 10.671164 -5.3381376 3.345175 4.366839 -0.070934966 6.3490286 -0.36824656 2.82203 3.951961 -10.862353 1.504152 -1.4345305 -0.2508538 -7.7022595 6.5378733 4.615746 -0.065559626 -5.6872764 -0.7082229 -0.6031381 5.5674424 1.6546702 -1.6408997 3.7665968 -3.787436 9.648954 -2.9805322 -1.3039671 3.3661246 6.44482 1.4898753 -1.9019561 1.0882884 7.0182586 2.1430326 0.6421881 -3.6005177 2.973551 -4.381297 -9.847895 -4.345059 -0.19080694 4.385891 0.47836244 -4.3269978 3.3076565 4.4133973 -3.3699336 2.1659038 -7.997899 -2.6467474 2.5135267 -4.1714582 -3.8829036 2.5747914 5.9010873 11.306742 6.562791 0.68062323 4.7554035 1.6561549 3.3591013 -15.507794 10.071011 7.69237 -2.0509148 10.061299 5.9835978 0.7077047 -11.106423 6.979198 12.686314 0.55997354 0.7607147 3.2053304 16.88039 11.952199 -6.018003 -0.8550991 -3.9134126 5.655995 7.5156636 -20.353382 -3.9125457 3.989497 -12.9436 0.36288446 -3.9038491 -0.43275112 -16.760727 6.354087 4.6559534 -2.1322918 8.306673 10.854399 13.234577 -7.140875 -12.699571 3.989731 -2.4732065 -9.393616 1.9236008 -1.1896243 6.9429646 9.6147175 -11.149252 0.18375587 4.110871 10.547205 0.67185 3.2242484 -6.224142 -4.3670673 10.316415 10.576328 -4.207794 -3.5160596 -1.1339029 0.6368374 -10.385934 -1.4760787 5.407627 1.3640913 -7.643347 3.869256 1.6400737 1.8359394 2.9725404 10.578516 3.4826653 -1.9334487 1.6601958 0.52719605 10.003566 -0.05980113 2.1367083 5.162716 -2.3460617 -2.5757825 3.6929085 8.670715 -1.2369723 -1.1997341 5.3976936 -4.350573 4.7075644 3.2810452 -3.6879778 3.6346724 0.0039104745 -10.436743 3.4032516 -1.1518034 0.7514137 0.8535749 7.268434 -1.0561816 0.6698027 4.6771736 -7.014535 5.558144 -10.8784 2.6391847 -2.0830784 3.1949952 1.3585583 2.1268861 3.1307964 3.8419843 -0.930476 -5.6588087 2.6981616 1.2192477 3.6058044 -4.1444535 -5.6707687 -9.06835 -2.0686963 3.4939754 -3.4805412 -2.2956035 -1.9828436 -0.2176536 0.24976255 0.20643358 -5.3501163 3.1717353 3.7739396 0.6543133 -1.7565657 1.5523773 1.6489453 -0.8146882 3.9395945 -4.8407493 -1.3724704 -1.7771834 -3.8672924 -9.073983 -3.482464 0.33939564 -1.3622782 4.4451375 3.4680429 3.018088 2.8881376 -2.6793284 -2.678745 -3.137507 1.7511058 6.4705796 3.1844268 4.5513434 -0.4725142 2.888841 3.8959708 -0.07093599 -12.594326 6.483032 -5.6530113 1.4432309 6.241638 -4.253078 -4.0733504 -0.3608338 10.07853 7.373919 7.1759744 2.145517 10.320534 2.4116113 -1.4443629 -11.000428 4.6014276 1.8749676 2.7415032 5.2330694	Yanuthone L is a class I yanuthone that is yanuthone K in which a hydrogen of the pro-E methyl group at the terminus of the farnesyl substituent has been replaced by a hydroxy group. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 17.0 +-1.9 muM). It has a role as an antifungal agent and an Aspergillus metabolite. It is a class I yanuthone, an acetate ester and a primary alcohol. It derives from a yanuthone K.
70789007	0.42523217 8.640215 -0.85026586 -6.4798465 0.95293623 -11.69834 -5.0088744 6.935529 -3.4812548 4.7232494 8.871724 -9.947965 0.8720524 -1.032057 1.0346432 -4.6989417 -1.4642885 -1.1208743 -9.921203 5.482897 -8.48291 -8.524477 -2.5941164 -8.627923 -3.7406688 2.646532 1.4764086 5.2302456 -3.474739 -9.834355 -3.038658 -4.1582155 1.0914665 6.567421 2.3627884 6.608295 -2.75745 9.695983 2.2257733 7.6966686 -5.1497707 -2.1833198 -1.0367817 -2.2350185 -5.3830466 2.8040664 4.732422 -2.0126839 -5.2462487 3.5848863 8.572224 -1.34094 3.6505213 6.3934484 4.599738 -1.7590384 2.9884057 -1.6295501 -5.5617776 -0.93537825 0.81979275 -1.2198489 3.5293477 2.0093026 -3.02036 5.5809283 6.0468435 3.4791112 0.20864426 1.0682057 2.3911352 -0.58563757 -4.2150483 3.0062354 -5.022693 -5.0030646 -2.8549342 2.3700657 9.575178 4.16543 -4.285255 -9.212132 -5.053106 2.8487713 5.849138 -5.132306 -0.6779449 5.4495792 4.8683486 2.448215 -1.4771231 0.35187858 -1.6356077 3.9804854 -2.5619385 1.8963681 4.1958117 -5.457649 -3.1165383 1.0351527 -0.3090019 0.29615104 -4.819923 -3.254921 -3.9685524 -1.5537143 -0.5093354 -5.3178134 3.315745 3.528772 -10.500068 -1.7114176 -5.314058 0.3969416 2.6153214 -2.6338716 -2.3241525 3.0007093 0.6250965 7.731535 6.4355335 -1.0504128 -6.3887515 -7.3235035 6.8501287 -6.8880973 9.887301 10.206448 -1.9674886 3.0595243 5.2338533 -4.837162 -8.529699 7.07008 4.202809 2.5711703 0.13780199 -7.34703 12.148032 1.3093449 0.67830515 -1.9474065 -0.39809453 6.2683516 11.553925 -7.2464952 -0.5207781 9.509245 -4.9305644 0.47584713 5.547463 -3.678537 -7.510207 -1.6241429 0.297065 0.15096278 7.9924583 2.2782247 4.483892 -2.033305 -9.389005 0.45691112 -6.9528103 -2.9877036 3.6089575 -6.527775 11.757461 8.162837 -8.727133 -3.0960937 2.764918 3.7421038 6.4160724 -2.0176141 5.5253696 -4.1288905 14.747279 7.9516764 -9.718353 -3.8801174 5.7454267 -1.8627263 -8.846377 0.17894357 3.028984 3.7389247 -8.007033 5.4088693 1.4724826 2.2093015 10.04264 6.9572663 0.01724127 -3.471036 -9.622021 -0.9200129 4.5743275 1.9737872 -0.53899264 -1.1492454 -7.2819495 -7.231265 3.909598 5.191829 -0.3344401 -2.9686627 4.689796 1.3627692 4.436583 7.6724706 -2.9345818 6.397986 1.1828234 1.6891474 5.6395526 -1.0073774 -4.9513927 0.21069059 1.5078967 -0.54772127 0.80790436 -1.2337539 -7.7700086 -0.19244035 -7.2335973 -0.8523784 9.161998 -3.7346458 -1.7743989 -3.0447264 1.5298122 8.160796 -3.9554298 -2.3270779 2.399267 4.506042 -1.0245483 1.415566 1.4265132 1.2899184 4.765044 -2.5511026 -4.525939 1.0781957 1.0328972 -4.604599 5.9920206 1.1917827 -6.653495 4.626709 5.226035 5.919692 5.061488 0.38750312 -7.2506514 -2.5694427 8.843401 -6.8162746 2.2337651 -8.671586 4.1730375 -6.8397207 0.6815037 2.8842428 -1.8513496 0.47483557 1.7514329 3.6245468 6.6630235 1.838318 -0.66581494 2.063834 8.3820715 10.279948 12.638849 -3.3719125 3.3128488 0.658983 1.499809 -2.7833784 -10.056407 -3.9692698 -2.755719 2.1488543 6.4230843 -2.3591678 4.0407853 -1.1962062 3.4927602 -1.6686593 11.763229 0.28341562 5.6152515 -4.987894 4.8977513 -5.2386427 2.1238327 1.0075734 7.2566137 4.0679464	Dnp-Sar-Gln is a dipeptide consisting of sarcosine (1-methylglycine) substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.
73349255	-8.15497 7.2717557 -10.761131 1.8852948 -2.347218 -12.560628 -8.378328 -0.13799264 0.9599633 4.6612034 2.775167 -10.794454 -1.3901641 22.01587 4.5135474 0.28667024 9.414925 2.421154 -22.565405 9.676239 -10.470463 -12.20969 -4.4327736 -8.017679 -4.2193584 1.1036551 -2.5242958 16.360777 -3.5505686 -8.717804 -0.5791618 -6.659558 6.7838874 10.530357 9.831518 5.7447443 -0.3173602 1.6571767 -7.8464303 -1.7428486 -1.4186827 7.018182 1.9938598 -9.170303 -3.6468923 -11.619382 9.645219 -1.6809678 5.5964804 10.863567 8.906255 -5.473136 9.999432 3.86981 0.73613304 0.8044818 -7.640918 -4.6889153 -9.113383 0.42133087 -1.4316524 1.8095883 -2.9126744 9.655847 -4.4211597 -1.2389224 4.2237716 13.229641 0.9402615 -0.271492 -1.6827669 5.962887 -9.698975 -3.2590587 2.5242834 -9.272585 -13.29156 17.969326 13.675377 15.86508 0.6235771 -6.821296 5.0312715 7.367223 -1.3166546 -3.379889 7.4226136 -6.946604 17.813229 -9.71467 -4.245253 -5.401068 2.1406248 3.3101256 -6.084568 9.815064 0.18672125 5.3159027 -4.919534 -3.9532018 -0.6811944 -12.808204 -16.49729 -1.8922119 16.477226 3.8083088 2.7862492 -10.838127 -2.7680545 9.211527 -7.7169166 -8.058583 -10.775083 -7.2858973 17.18164 -9.707109 8.736811 0.9662326 7.3164396 10.761952 4.941199 -1.6364769 -12.593306 -5.121148 17.619678 -19.28639 20.132101 5.863691 -3.265776 12.4523535 12.117301 -2.7300491 -18.616634 10.491856 22.124472 7.3578215 4.2990913 -1.7725707 8.386013 17.863544 -4.8460994 -4.7696652 -4.119183 8.302779 18.465025 -5.912737 -4.021089 9.806899 -15.844733 0.026463453 10.374847 -5.1754465 -31.222103 4.5935316 -2.6578386 -5.339231 17.51057 1.7485058 5.538709 -16.921213 -8.208114 4.5444803 -15.263808 -5.113219 6.941816 -6.7952843 23.028667 13.368166 -12.012123 -10.612941 0.017366577 9.301802 12.442585 -1.6332383 0.27228194 -10.815806 6.0983057 9.953415 -5.5174346 5.639019 5.4192543 0.60943234 -10.572243 -8.865823 8.945042 -11.708067 -10.556485 10.100996 4.0309367 -0.8817533 13.1082535 3.0985317 2.7080247 -1.7207719 -5.6573105 0.90155137 6.16408 -3.737891 -1.2422433 2.636875 2.979685 -17.67721 7.334736 11.913308 3.2863693 5.9904613 1.2781452 -7.7128215 6.913794 3.765747 3.1130822 8.410397 4.4881444 -1.467443 6.114311 6.4904013 1.5707487 3.6933072 -7.2334313 -6.579024 6.1289372 -20.809956 -8.369931 -2.748559 -15.337126 -7.5573 4.0805454 -8.315048 0.79201174 -6.8200965 5.4776382 11.358135 8.324982 -3.0298483 -3.6461794 -1.9934655 2.7703025 -0.40404522 -1.1628639 -4.1830397 -0.96154577 -11.352921 -8.452064 1.837346 -0.8428475 -5.948836 6.695862 0.26720524 -4.041572 -3.483271 11.022948 11.730503 -1.1802256 4.7836123 -6.8924003 4.601687 10.271881 -12.155365 0.34350026 -5.066733 -7.4505725 -5.1213813 -17.311872 1.024918 -16.019321 -0.45513517 -0.79289 1.8322098 5.1957116 8.636309 5.2748003 -10.566801 -1.2963558 12.984855 13.990358 -10.512207 5.6160913 7.9000897 -1.4306674 -5.728579 -23.110846 -9.94696 -10.23765 14.982411 8.734885 -11.19119 -1.983526 0.10906171 16.314425 1.1985995 -2.2893913 -5.1480393 20.187134 -6.891879 0.3624521 -12.405571 5.501962 -2.7705023 -2.768769 8.698459	Chondramide B is a chondramide that is chondramide A in which the hydrogen at position 2 of the indole moiety has been replaced by a chlorine. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, an organochlorine compound, a member of indoles and a member of phenols. It derives from a chondramide A.
101184	-1.9846561 3.307441 -0.44099683 -3.903302 -0.39065304 -5.8840294 -2.2239861 1.8252711 -3.0939898 1.4276397 3.293043 -3.1111405 0.49185982 0.9484325 1.322679 -2.201483 0.5271427 -0.51340616 -4.9352756 2.8090641 -3.7407558 -2.416265 -1.5400777 -4.105218 -0.45545015 -0.6515194 1.3261117 2.9843323 -1.4080249 -4.18279 -0.9374351 -2.1893961 1.3877255 1.7645861 0.04791825 3.534901 1.4638952 1.6928818 1.0765206 3.2593205 -2.0046406 1.7792926 1.1435425 -1.6416479 -4.2622695 -1.3835423 2.4974947 0.29505542 -1.7296394 3.641534 4.504806 1.1295717 0.92038375 2.8580265 1.5440363 -0.7976482 0.10745165 -0.7538645 -2.0421247 -0.29160985 0.042631 -0.80455095 2.0886202 2.0876164 -3.1608863 3.8100648 1.0433978 0.03796211 0.14219122 1.4494767 0.25387686 3.3440757 -3.8568811 0.5681087 -2.0263999 -0.69609964 -3.0845995 1.3937302 1.0703526 3.7461293 -2.2377572 -2.596264 -0.11639726 1.8289182 0.8083502 -2.3817484 1.0965999 -0.052646637 3.7250128 0.34039634 -0.22295687 -2.406177 -0.4056609 2.6663501 -0.18455109 0.5094597 0.4041835 -0.3443081 -4.9605403 -0.60091954 0.14615202 -0.31501907 -3.357588 -3.280075 1.1174635 -0.7123249 -1.364891 -1.7406998 0.6644289 2.13309 -2.2227798 -3.7072024 -4.024448 -0.6368588 2.0595691 -2.8087618 2.8342476 3.1674361 1.0126135 3.6636097 0.17915119 0.0612188 -2.6670702 -0.7627752 4.7490153 -4.376255 4.47815 6.013586 0.041101158 0.4419608 4.9086027 2.0453436 -5.780961 3.8208258 3.9733994 0.7604268 -2.4736235 -3.0058753 5.353069 1.4908521 -1.1694146 -0.57228255 0.5113682 4.1615715 7.7756267 -6.794779 -0.67251194 1.7185968 -4.1260943 1.0499966 4.2542353 -3.2143319 -6.6523643 1.9586744 -0.37781653 -0.18674369 3.6894479 0.85174304 3.536246 -3.8376253 -4.575615 -0.06331572 -2.5030098 -3.4333918 2.1386096 -2.9548957 7.957098 2.6718783 -3.2924078 -0.91515756 -0.31495756 1.4908136 3.5809224 0.7319794 0.9884544 -3.2975934 7.2077 3.7995892 -6.465754 -4.9089622 5.2967324 -1.0425555 -4.4737787 1.8045226 3.320109 2.161991 -4.3594465 1.7668271 0.083967075 1.2942185 5.503934 1.113847 1.3166815 -3.500094 -2.3873105 -0.38155192 2.360377 1.5892519 0.57890683 -0.90255755 -2.171757 -4.705701 0.55442834 2.8665912 -0.46655005 -0.5499284 2.8176773 0.12936407 3.706781 2.8474169 0.16847749 2.819148 0.84852725 0.09890677 3.2073743 1.7349662 -4.6230307 0.47004896 1.8110352 -0.94292784 0.82522357 -1.3237258 -4.4017806 0.4516474 -5.4898343 1.2206984 1.738755 1.1992774 -2.2905273 0.9005419 0.50840336 4.1983685 -1.7884204 -1.5098879 -0.04097712 0.9264212 -0.62402767 -0.13602833 -1.06106 0.06727335 1.1140318 -0.7150111 -1.2672932 -0.5468252 0.19816434 -3.1988075 0.74436295 -0.842321 -3.9667358 1.7178504 2.7820532 4.1118407 1.0011506 0.7499236 -2.949008 -0.18689503 4.0829687 -2.4117463 0.91825986 -2.4383702 -0.32946706 -3.1367168 -2.7900052 0.7835423 -2.661781 -0.53295827 0.23631361 1.7042297 2.527339 0.026205383 -0.017989114 -0.5739043 1.9586787 5.6071887 6.173131 -2.1739144 0.3889268 2.597473 -1.0986322 -0.11025982 -4.9633636 -2.185147 -1.3432217 3.9194777 3.947911 -1.4693904 2.8207183 0.18491437 3.4169507 -0.46990424 5.261277 -0.7295247 4.1276774 -2.5840912 -0.29305995 -3.7394013 0.37689835 -0.17982233 2.2477653 2.4369254	N-acetyl-D-phenylalanine is a N-acyl-D-phenylalanine, a N-acetyl-D-amino acid and a N-acetylphenylalanine. It is a conjugate acid of a N-acetyl-D-phenylalaninate. It is an enantiomer of a N-acetyl-L-phenylalanine.
71627164	0.43848604 13.636945 -10.887352 -4.6944947 -10.867395 -0.9119843 -6.8164344 6.260316 -0.41854107 -0.33583155 3.494783 -12.083141 12.137831 28.076233 1.5091331 -8.150219 15.424828 2.4421651 -19.594679 5.590194 -3.7618952 -6.6829495 -0.61150575 -15.036257 -7.389017 -3.5897584 3.3685627 14.244495 -10.428 -7.2654924 -6.4852147 -1.058268 6.4714613 12.442816 9.178094 14.601684 1.4635304 8.900611 -1.9259806 3.8914788 4.943933 -4.875114 -0.24001935 -15.56204 -7.4133844 -1.889735 3.9003098 -1.315545 1.8673524 1.456719 11.604156 -2.6937811 6.6411533 17.17927 -0.4026289 -1.6670327 -1.6547741 -9.373633 -2.7876596 0.17371169 -1.3243064 -1.3507067 -5.750966 11.44583 -3.8637102 4.4949107 0.037328698 11.52415 4.8195353 -6.365007 12.558271 7.7038846 -13.8858 -10.029971 -3.9436922 -5.1066704 -14.761268 15.314284 20.887484 20.128866 2.2915626 -11.311618 7.182643 13.372741 -0.513932 0.014052361 -0.9169652 0.19615936 9.99888 -10.534698 -11.512596 5.1527476 8.232751 1.5171283 -6.346647 7.925188 3.1789975 0.023322597 -6.174823 3.0031142 3.716962 -17.02829 -17.471863 -7.9957757 1.2067302 2.0809963 6.523176 -6.5929446 3.1306908 1.4703268 -2.8138778 -2.867787 -17.14946 -9.010732 1.2029468 -3.7792892 3.374402 -3.595172 4.4956236 15.44568 10.726297 -3.5723984 -11.996118 -8.685284 11.225584 -17.496021 15.571261 -1.4025056 0.74124426 8.6544075 13.1452265 -12.000246 -17.277887 -2.1002908 21.864878 1.1319823 2.885123 -0.9798348 20.280693 18.189863 -6.807101 -6.871648 -4.309553 12.607075 14.081036 -11.019366 -5.1953506 8.227092 -11.8319235 1.6450801 2.2960823 -2.1842012 -39.473076 4.823676 1.0270854 -8.333563 9.842336 11.576286 8.591682 -14.542257 -6.4965324 11.346995 -8.211135 -6.5154476 9.911112 -4.5612493 7.763622 12.584114 0.047584087 -0.63359153 -6.599727 4.408135 7.198126 -5.8998814 1.9517537 -3.39979 13.167963 5.0951557 4.27725 7.5737786 8.97303 -6.1672955 -6.997817 -8.483649 10.830176 -13.565349 -22.06096 9.692845 7.1563888 1.0114889 20.027525 13.76718 0.53269494 -6.3776984 -6.9223475 3.2630727 9.318532 -7.368412 3.8595595 -1.5393192 -5.346659 -9.895999 6.20308 5.790406 -6.594801 0.7684617 2.6901925 -13.261345 12.681695 1.554905 3.7396102 19.104628 10.431093 -1.5759428 15.913736 -5.513851 3.2151847 0.96444345 5.546792 -0.660893 0.011780009 -6.040424 -11.982105 3.5522969 -22.776712 -2.0877602 9.789177 -10.02277 1.3455486 -10.234573 1.9427955 10.314643 6.9671626 -14.170255 3.043386 -4.4201126 7.6193852 -2.2892973 4.22002 -2.4584455 5.8520837 -9.773642 -5.664153 -6.4982777 -1.596165 -5.1678977 6.0914674 3.421079 -1.8191411 5.303406 11.278207 6.6539564 -1.0512248 2.1746054 -2.1056538 -0.5910864 15.871873 -9.588628 -1.5035641 -14.429587 2.3108168 -12.142577 -13.836431 -0.14316028 -17.72928 9.549701 7.140092 -0.53382665 1.4681121 2.6643422 -2.9790134 1.7210662 8.860428 14.542829 -1.9599649 -4.983019 6.0845637 15.479838 1.7840858 -12.198679 -23.005356 -3.8535917 -11.658113 5.366578 7.070515 -6.3360767 -2.2421088 1.2371888 13.766589 -3.7664602 2.3355842 2.225509 14.387734 -3.3394582 2.5254352 -4.465489 6.1717334 2.742783 1.075564 7.0951815	15-oxo-beta-bilirubin is a biladiene that is the 15-oxo derivative of beta-bilirubin. It is a member of biladienes and a dicarboxylic acid. It is a conjugate acid of a 15-oxo-beta-bilirubin(2-).
25246232	8.375569 7.229617 0.7035028 -3.4228315 -7.7124467 -5.009661 -4.055403 -1.3293055 -0.296151 7.511277 8.279003 -4.180038 -1.0911632 7.1805124 -1.0163909 -0.37158656 13.259319 -1.0352585 -5.7201433 5.012811 -4.590366 -8.510661 -9.331738 -0.6791897 -7.642395 1.1903248 1.484491 11.763713 -0.22123048 -3.3566554 0.37014425 -0.8850267 -1.5519388 6.616083 11.006477 -1.7971443 -0.40047142 4.8311253 -2.3006346 2.8660688 -7.3148794 2.0274801 13.03357 -1.6253697 -1.577677 -0.7013637 0.96924675 -2.1631296 -6.2400646 0.46791798 9.844542 -3.9151435 2.54703 2.8307543 2.530133 10.0748415 -0.69051635 6.7402177 -2.3583183 0.5656141 7.680361 -4.793797 -4.7369566 11.831117 -3.3419807 -0.57061625 3.6973367 3.0866847 4.763803 -4.7478967 -1.9609516 3.110515 -7.2259183 -4.141862 1.9654084 -3.931624 -1.6231349 8.415351 3.6325057 5.7808347 -5.4384794 -5.350797 -1.633231 7.6554494 3.374415 -6.530971 0.69878936 -2.1647499 8.121952 -2.0162401 3.1472368 0.84246063 -6.304336 4.3383694 -6.1932797 4.5064387 0.7660938 -0.09096558 -6.438694 -2.5521855 5.680066 -9.207339 -7.72913 -0.12041223 3.2010934 4.16581 -6.1924276 -8.64309 -3.220958 7.8234353 -5.615864 3.506392 4.2169247 0.87970346 8.501912 -5.3629518 -0.20671542 -3.3729756 7.5980115 5.315061 1.855021 1.331304 -4.2501845 -4.049447 7.833578 -9.233816 8.32137 2.8687372 -1.2237377 5.5280337 0.36774516 0.9881878 -11.816403 2.8468413 9.9699335 3.7144513 5.4011607 1.5493491 10.438274 5.794002 -1.7883648 -2.1709442 1.9476738 6.044891 1.9525619 -5.7821965 -5.739759 7.1071024 -1.8427966 -0.7346757 -5.7663927 1.7751232 -5.449036 0.5544717 6.3080873 -0.869167 5.0260186 3.6173713 4.400713 -2.9612577 -6.860894 2.2466063 -3.8557937 -2.888259 -9.421365 -4.0141 9.796506 2.5216606 -5.755734 -3.780448 -2.525081 3.7168014 1.8648316 -1.3049072 -1.7556599 -2.7872198 -0.39262038 5.47347 0.7610927 2.3060617 -1.4387443 3.5938687 -6.1857524 1.3933036 3.7141833 -2.4039989 -5.614184 0.844473 3.4911585 1.6377965 9.322304 6.0863957 5.2650256 -4.636027 -1.4682188 2.2051096 8.792239 -0.9790833 2.3495975 2.854135 0.07512099 1.6009853 4.660008 9.775775 2.917671 2.087412 6.5502067 0.84645224 4.007354 7.3872695 0.67268777 -1.2805847 -4.4959865 -6.597393 5.8398094 -0.20981589 -1.1310076 -7.1790233 1.9944748 4.8269777 5.1121974 -2.501509 -4.974632 0.50877905 -2.320445 -7.290274 -2.3988926 0.20640543 -1.9289322 5.907478 -2.178716 0.4762839 2.7099094 -2.6013243 2.8959427 4.620949 2.8856874 -1.5190609 -1.69162 -7.993389 -1.5257038 -1.880947 -6.510163 0.7100347 -5.205967 -4.4673486 -0.5987499 6.897711 -3.5787811 -3.8821359 4.269674 1.9688768 -2.6237013 3.0535092 1.5200787 8.277173 6.497196 -6.06073 2.8882043 -1.5095907 -6.8819523 -0.29430807 -3.4451704 -2.1791177 -6.6022983 -4.4124546 2.4293275 -0.8112488 6.506426 -2.5733314 -1.6269964 1.6677712 -0.4862414 10.405509 4.56544 -1.8503277 -0.19610994 1.564389 -4.6855145 -4.786194 -11.277441 -4.3165565 -4.4963055 -0.87839234 -0.80592614 -6.4204364 -8.810655 -1.9693348 6.6154613 2.158539 7.288893 -3.0289361 11.980182 4.5601006 -3.7202663 -10.920923 0.81443703 -4.9660306 3.7959785 7.2417994	Gibberellin A24(2-) is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A24. It is a gibberellin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a gibberellin A24.
439945	-0.53888535 3.0877132 -0.4190361 -2.305703 -2.7259426 -4.8635035 0.19256797 2.320243 -1.0884981 0.91798306 1.4527824 -3.693651 0.31051528 -1.1747409 -1.0783544 -1.8030877 1.0177613 -0.1117242 -5.2314405 2.3219106 -2.7837813 -4.159106 -1.3280939 -4.1509542 -1.709433 1.3054221 1.6143291 2.4638486 -2.3472476 -3.992493 -1.5022581 -2.2968426 1.3825527 4.3312 1.1330645 3.7751043 -0.82369506 3.8002973 0.040529687 5.3389826 -2.832631 0.92590094 0.16590938 -0.99643135 -4.4717684 1.2406379 0.061947152 1.5036702 -2.1807818 2.4788923 2.894924 1.3738887 0.94110584 3.231443 2.6414852 0.9098513 0.643505 0.4855489 0.31882018 -1.3214552 0.14741181 -3.4850607 1.8040909 3.5929856 -2.7488015 1.1137564 2.8824933 0.7915777 1.6259892 0.9307945 2.399211 3.7540035 -2.6765006 0.07892094 -1.6529063 -2.3157606 -2.5317576 0.25647676 0.5704087 2.530051 -2.6479957 -3.6067803 -0.72696775 2.3646233 1.7283745 -2.8562136 -1.207892 3.0791154 2.723405 -0.0584535 -0.52788913 0.2760754 0.55971366 3.0431676 -0.230259 1.756623 1.2804986 -1.4130465 -2.0787215 -0.48918846 1.5797356 -0.38507986 -3.2754548 -3.295367 -1.3485276 -0.80101985 -3.051955 0.573754 -0.2638845 1.8338379 -0.7358117 -1.7489967 -2.8996956 -0.1769094 -0.1728555 -0.4601017 0.40990382 2.2428966 0.6600889 2.8038971 0.81301755 0.7440869 -2.833354 -1.4240088 0.23721418 -1.9623556 4.0317855 4.500387 -1.3035606 0.76622087 3.072233 0.8144666 -3.5024288 1.682194 4.0431786 -0.13834216 -0.34232688 0.6262647 8.09403 0.35957843 -1.3235674 0.14496425 -0.25452563 3.5989573 5.153796 -6.5310464 -2.3042083 2.4873667 -1.1926818 1.47737 0.5914045 -0.78295773 -4.6432033 0.6128202 0.9705383 1.2415417 5.251333 3.0379238 4.486704 -1.0939204 -5.9061027 1.0898099 -0.73677385 -2.6765494 0.14939022 -3.0224507 5.826873 2.2747493 -2.955282 0.9973651 0.08310465 2.308728 1.9378592 0.5239068 -1.0506124 -0.3145033 6.472305 4.4033527 -2.9572055 -4.0379643 1.9896749 -2.1719432 -4.893022 2.1082492 2.887893 1.7749916 -2.4251034 0.62148744 1.5417762 2.0941355 3.6935246 4.1209393 2.1611984 -1.9218247 -1.0300678 0.7522295 3.3670485 2.1686995 0.3704735 -1.4526736 -4.0655737 0.47343165 1.5098771 3.1381814 -0.5492211 -1.3844248 1.6654446 1.1480514 2.507111 2.1896708 1.5710464 0.5760025 0.48459697 -1.4211553 3.6202345 -0.3529421 -4.098176 -1.8029565 4.4294896 -0.26628208 -0.7914623 3.0382543 -3.1927006 3.6090991 -5.731574 0.4029699 -1.4528421 3.81634 -3.1715078 1.7738346 1.0596656 1.6230497 -3.3936336 -1.3861251 0.8917471 0.25300777 2.5791025 -0.5661064 -2.3913987 -1.2378507 -0.105720714 0.634322 -0.8367032 0.3581423 1.591199 -3.1803749 -0.47245014 -0.285732 -2.4334054 0.28119758 4.6750712 0.96113306 -2.1551034 1.6522305 -0.80464834 -0.6842557 3.3835404 -1.4897736 -0.3793681 -0.5839406 1.11941 -4.405291 -0.11965348 -0.6656403 -0.34822607 0.7126465 2.3279376 -1.3365898 2.3022957 -3.6945946 -0.8732648 0.8439981 2.0001843 2.5983474 3.2188764 2.7376256 -1.7918874 -2.1226273 -1.5457821 -0.7737633 -2.998168 0.9499918 1.5915143 -0.54466975 3.216967 -1.1052725 -0.06837232 0.12685955 3.1437395 0.6808484 5.544483 -1.8750998 3.6758742 -2.701681 -0.9417221 -3.789469 0.2551662 -0.4470525 4.2882 2.495081	2-hydroxy-3-oxoadipic acid is an oxo dicarboxylic acid comprising adipic acid having the oxo group at the 3-position as well as a hydroxy substituent at the 2-position. It is an oxo dicarboxylic acid and a secondary alpha-hydroxy ketone. It derives from an adipic acid. It is a conjugate acid of a 2-hydroxy-3-oxoadipate(2-).
248990	0.41678962 8.127447 -0.83704036 -1.973518 2.4203277 -8.8045845 -6.2251577 3.1106203 -3.6452863 3.381881 6.124155 -4.794742 0.26067972 4.430047 3.0856514 -1.0310373 -0.3417238 -0.39474052 -7.2010617 4.3101773 -5.484914 -2.760913 -1.7131882 -5.3973627 -1.8043928 0.3781993 -0.6598116 5.2052817 -0.86344826 -3.0339952 -1.4125669 -2.076055 2.9140482 1.768333 0.08700754 3.4537964 2.6142216 2.7971017 -0.7133552 0.25264806 -4.195711 1.8894513 1.8924196 -1.6251764 -1.3549396 -2.7117805 6.876797 -3.9108386 -2.4715056 2.030481 6.9255433 -0.7000127 3.379391 1.8807667 0.45453024 -1.7609321 -2.9650838 -3.7838085 -5.9148293 0.5802553 0.21833882 0.77537376 -0.9441034 0.7668451 0.862478 2.3769722 1.0601078 1.5486996 -0.3478675 0.42226344 -0.18299204 1.2791632 0.3503602 2.5305107 -0.72852725 -3.127708 -4.5775948 5.6281424 6.6665773 2.458714 1.918819 -5.14803 0.38478976 -1.5037653 -1.1654049 -3.3380315 0.954219 -1.9688106 5.695534 -0.08817452 -0.22515818 -5.9721413 -0.31568405 1.3105092 -1.2545983 1.2375169 1.792157 -1.7312356 -4.9861927 -0.9031543 -2.3626754 -2.2569506 -4.5849113 -1.7852645 3.8164027 1.2266997 0.19738467 -5.619365 4.4290924 -0.09498739 -4.7139335 -3.0301876 -2.562549 -1.6497215 5.8093905 -4.0657296 0.30474037 -0.3223062 1.1360074 4.115348 2.6640537 -0.20518716 -5.487308 -4.091428 8.626216 -6.7265873 4.179545 5.503804 -0.87045276 0.9220208 1.2998527 -1.122076 -6.017803 2.976173 3.9849434 4.159283 -0.7186232 -7.169087 1.2504675 3.791426 1.1081563 -0.66374934 0.82638115 4.8775454 10.560881 -4.2258334 0.19407624 4.286042 -5.679906 1.0503914 8.287938 -4.647089 -9.124487 -0.42006844 -0.49750486 0.90815765 4.032132 -0.3876168 0.08276734 -5.781824 -2.956719 -0.14693926 -4.1844172 -1.7908312 4.2661114 -1.49124 10.049707 4.3548207 -5.5356054 -5.9177585 0.2697872 -0.3176988 6.5374827 -3.226772 4.7561007 -3.2069812 6.2821193 1.0397818 -5.211002 1.9921027 4.2796483 0.6722908 -7.4779415 -2.9894981 1.9534177 1.4517529 -5.546551 0.016906023 -1.2665017 -1.2905607 5.4017854 -1.3941815 -0.96411425 -2.00927 -7.547171 -1.5686492 3.8811646 -0.6954045 -1.7844404 -0.2735808 -0.08485585 -8.773456 2.5199828 4.349562 3.49418 -0.12745072 0.6072692 -2.5249543 5.7155933 4.598785 -2.0954397 5.031894 -0.48014998 0.45283487 2.389026 0.75017226 -0.6383071 1.9694502 -0.7114048 -4.0934267 3.0908039 -8.439957 -5.2018104 -3.1110299 -4.918089 -1.9249637 7.734745 -3.6684778 1.280782 -3.4089096 2.7378328 8.884085 3.4147236 0.7032666 -2.2008533 -0.49765515 -4.8155904 1.4473723 0.7104312 -1.6122905 0.8571818 -5.805666 -4.2865095 1.0912473 0.7615025 -1.9872155 3.4709682 -0.62712204 -4.7391148 2.7945952 0.66167516 8.215327 4.6211634 -1.862907 -4.870229 -0.33959582 3.791285 -6.418424 -0.87910557 -5.120533 -1.382437 -2.2637336 -2.279137 2.9744916 -6.224152 -2.2662787 -2.5857732 2.1318507 1.2123123 5.237647 2.2880826 -1.124401 3.186341 6.451151 11.03055 -3.0463512 5.8076115 4.004652 2.3740432 1.0158272 -7.8272414 -7.0426855 -5.055617 6.0023932 4.2297807 -3.9105687 2.668249 -2.4346046 4.688015 -0.13762957 2.1801326 2.229224 6.491426 -2.7664247 4.9117594 -3.412154 1.0855225 -1.5386695 0.6702422 4.0451074	Trans-2-(4-nitrophenyl)-3-phenyloxirane is an epoxide that is oxirane substituted by a phenyl group at position 3 and a 4-nitrophenyl group at position 2 (the trans-isomer). It is an epoxide and a C-nitro compound.
10033009	2.3601747 11.455477 -5.3625374 -8.332128 -8.5078535 -18.7664 -8.913849 1.1950154 5.6854815 5.7275186 11.663785 -7.776963 2.2298489 16.323505 6.8698344 -2.9735262 15.339622 1.8580962 -25.420696 5.141569 0.15417075 -19.653856 -6.5408807 -5.845684 -3.5242393 -6.9604936 1.7336423 22.314854 -2.4513123 -10.016917 1.489502 -4.8764296 1.5883833 7.797154 11.836482 3.3833005 -0.07432845 9.027257 1.9819403 -5.846968 -1.747933 11.02447 5.5625257 -19.201946 -0.06346403 -10.89612 6.62141 -2.249805 2.4182887 13.511288 15.475782 -4.2522163 7.49928 8.5008335 2.192532 5.878734 -11.793499 -4.0125737 -5.70443 -1.9237932 0.8310517 -4.7316995 -5.8416204 12.918419 -7.3932066 3.2511652 9.404392 5.3017297 1.119562 8.213934 2.3144958 3.030943 -10.637849 1.8026474 -0.5450816 -7.745559 -19.626474 20.439295 13.218809 17.098587 -6.975628 -6.1696506 -1.8677663 8.545677 2.0823958 -7.600355 3.9181695 -8.622407 23.135122 -9.19676 -1.5419987 -5.6858683 -3.7649431 2.8464158 -3.4384532 5.2668896 8.658732 3.2367663 -4.6969156 -4.2728767 5.5450106 -18.202848 -18.463846 -5.1336284 8.159804 6.016175 -3.905642 -13.474827 -1.0350854 4.9735193 -7.7772446 -2.8893752 -5.263669 -3.9758608 18.266718 -8.110681 2.37555 0.9134141 8.583749 15.52339 4.2917027 1.0038733 -5.4171042 -3.4961843 14.376106 -20.767227 18.655596 12.083789 -5.235199 14.307054 9.040187 3.922627 -21.723185 9.817372 27.620312 10.600871 -0.36210784 0.6107463 16.56937 21.881886 -7.198936 -3.7726622 -8.256455 7.972435 15.090269 -20.550522 -8.387303 5.714959 -15.089165 -1.2045846 7.6605806 -2.0051522 -29.233093 8.267622 -0.05009608 -1.3753093 14.607899 7.506607 7.0638037 -14.842212 -13.882227 5.8587017 -3.299605 -11.133928 4.367014 -5.408413 26.69601 14.509023 -16.997503 -6.486957 3.7802417 16.03327 8.388966 3.8029022 -6.381933 -5.582514 10.175134 11.574967 -8.162243 3.6241207 3.602542 -3.0791216 -22.14681 -5.315327 1.9771339 -4.6114826 -14.84742 10.573469 0.14644718 2.7858543 9.074772 8.496621 5.3259172 0.08592923 -2.2779348 -4.6767707 17.80271 -1.9218528 -0.3822208 4.3887186 -0.7261341 -14.584932 4.1895566 14.877251 2.3430302 2.1287866 4.771112 -1.9530672 10.565121 6.002296 -1.614136 6.5277166 0.3653387 -10.30746 5.3977275 6.321347 -0.8262311 2.6510077 4.1259985 2.5238538 3.1151488 -8.307635 -9.306239 4.5088463 -10.869286 -3.7419071 5.1041245 0.2798314 5.2487645 -1.0868181 11.578342 12.587051 5.5435796 -6.165188 -2.8464823 3.936846 0.4019401 -1.2785318 -6.971952 -12.507644 -2.4964767 -3.9732788 -12.284187 0.5794469 1.6299081 -7.911951 4.404463 2.1113126 -3.555671 -5.82426 5.656571 9.22442 -1.7065396 1.3477093 -2.7982826 0.5072094 4.7803035 -9.823015 3.534809 -3.6770709 -3.590519 -10.95145 -7.4540863 0.14652471 -11.343301 1.5003835 -0.48175213 3.16474 4.835247 0.5047518 5.2948017 -7.410375 1.3923732 22.976543 13.104476 -1.2239951 2.1730554 5.0012226 1.2963755 -1.7620589 -24.53353 -9.104939 -9.096212 11.767558 7.827999 -11.77279 0.81613946 -3.389548 18.104095 6.033723 6.8660707 0.5358702 21.21918 -1.4975755 -0.23675975 -21.706253 6.469455 -5.3536773 6.7957625 14.122357	Phomoxanthone B is a member of the class of xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has a role as a metabolite, an antimalarial, an antineoplastic agent and an antitubercular agent. It is an acetate ester, a biaryl, a member of phenols and a member of xanthones.
9847895	2.990151 11.570237 -2.785279 -5.207365 1.3642557 -8.279846 -12.880596 4.941044 -6.1412497 6.230965 7.1769648 -6.5697913 -1.6732695 11.228059 1.7317425 -2.1363711 8.13754 3.811293 -10.952352 7.7445464 -6.834585 -2.485108 -5.9607177 -11.327019 -3.195195 1.46612 -0.21587652 15.88829 -4.266968 -5.574745 -0.3002131 -2.7750878 2.6258469 6.359554 7.1866074 4.895564 2.731757 7.8365474 -3.7701268 -0.50777423 -5.386464 0.84740055 7.319504 -1.9329033 -6.8601146 -4.265079 7.987592 -5.0297804 -1.9849628 4.0564184 9.499567 -0.1780378 6.99539 2.6105862 -2.7304811 -1.199715 -2.9773345 -3.041701 -6.2242765 -2.0401368 2.7276378 -4.9274035 -3.218154 9.895803 0.5695467 1.2135161 -0.80307573 1.528086 2.9587064 -2.1588254 -0.36850646 3.3793786 -2.6857047 1.1339998 0.4838836 -1.573366 -5.0854397 15.53865 7.663252 7.17603 -2.9654393 -6.811551 3.8822849 4.5118256 0.508459 -5.597031 1.9360512 -2.9336119 15.95508 -9.915389 -1.406659 -5.6070886 2.282913 -1.206625 -4.3026185 1.4051749 -3.9301212 -1.7614691 -6.3582625 0.46425802 -0.6600746 -5.82155 -9.42629 -5.5142565 5.217009 5.2583814 -1.1578674 -6.741111 2.0976336 7.83085 -5.588352 -3.5864708 -7.0031667 -3.9640043 10.754568 -6.628269 -0.016845778 4.015204 5.543298 9.28496 5.066503 0.56690687 -6.013325 0.04340897 11.869093 -16.953657 10.685426 12.029993 -2.869442 5.8737087 8.209152 -0.6824283 -11.426758 6.0446444 12.215461 3.1259031 1.8217937 -1.8167607 6.5553284 7.764988 -1.2586889 0.7033051 1.9016705 7.642928 12.694343 -10.013306 -4.8586826 9.624927 -10.510311 2.4689813 9.358818 -5.8495755 -12.588351 1.0515016 -4.409523 2.2372653 5.771559 5.5873337 10.786934 -9.5086 -11.80065 -0.14632323 -8.100617 -5.8405704 4.940845 -4.9133005 15.988364 7.4390564 -5.8875566 -0.41066808 -0.18926293 1.1803405 7.6637154 -1.4776597 1.784937 -3.271585 7.6338043 3.603119 -9.237566 -0.62879235 7.8245087 1.4531136 -9.248387 -0.46845 8.376942 2.3855517 -5.4485893 1.1012167 0.3323862 4.056777 10.722626 1.8398372 1.7438076 -2.905684 -5.3794394 2.1992524 5.61663 2.9814415 2.4029665 2.575192 0.8095148 -7.609481 2.4282882 5.298762 5.1453557 2.363351 2.3462095 -3.7749202 5.0688915 4.8347325 -0.08119196 5.5342364 2.841732 -4.2990384 6.6941957 -0.36134243 -2.4569643 -5.3628244 -1.2195923 -5.4803605 4.328158 -6.650902 -9.03314 -1.6136417 -12.022334 -0.4221803 1.5742403 -2.210952 -1.9685977 -1.7794784 2.4103239 5.5856895 3.9707572 -3.0544333 -1.5768931 1.573288 2.9556892 0.8838489 -3.5917907 -4.0071764 -1.0007658 -9.124525 -7.426105 1.0218838 -1.1373374 -4.3929563 3.7168202 0.11643361 -8.120835 3.0832705 8.343333 6.330331 4.751153 -0.054344043 -2.0144377 0.49735436 11.330593 -9.22847 -4.6769676 -10.183728 -2.4654589 -5.885855 -8.722894 3.3812008 -7.5372367 -3.6790798 -2.1954613 -2.547511 4.1200805 4.2240314 -2.3089955 -0.28106597 1.3392407 7.352616 14.011828 0.12197882 0.3568453 0.9539801 -2.8845248 -3.3107185 -12.673763 -5.740995 -5.887139 7.297201 5.9822617 -4.5846643 1.7550279 -3.8295965 8.894374 2.0396488 2.7710958 -1.2535615 14.068569 -2.7624195 4.737016 -9.332456 3.1053948 -1.4340761 -0.03280919 8.793794	(4Z)-7-{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl}hept-4-enoic acid is a member of the class of cyclopentanones that is (4Z)-7-(3-oxocyclopentyl)hept-4-enoic acid in which the cyclopentenone ring is substituted at positions 2 and 5 by morpholin-4-yl and (1,1'-biphenyl-4-yl)methoxy groups respectively. It is a member of morpholines, a member of cyclopentanones, a member of biphenyls, an ether, an oxo monocarboxylic acid and an olefinic compound.
443829	2.644432 9.377768 -3.6889703 -4.1472197 -3.8726137 -10.473345 -3.903905 0.030832164 2.8971512 3.4159415 8.821447 -8.558752 -3.6142344 14.851591 5.516692 1.0297024 12.33927 0.94172186 -20.41531 8.452073 -3.2996395 -13.119062 -3.4873505 -3.5620282 -2.1098313 -0.5200916 -1.0146147 13.274146 -1.0857732 -5.2087317 1.4036968 -2.1538942 2.1125917 9.258146 10.430954 1.6960986 -4.1106253 7.2475824 -1.3614576 -4.3302455 -5.5265417 2.6744165 1.7700214 -8.937748 1.0010903 -1.853438 5.7698274 -2.672046 0.9825811 12.093789 8.549706 -3.8244045 5.70334 4.778668 1.683093 5.962507 -9.112284 0.44977674 -6.604897 -2.7963305 -0.48915038 -3.7951427 -3.576491 10.263142 -4.2363715 -2.7545526 3.546492 8.277164 -4.330742 4.7900605 1.6514685 -0.7585944 -7.033811 0.17821746 0.25814924 -7.2879167 -10.790634 16.2837 11.302923 12.376028 -5.816798 -5.8970056 -2.1323311 5.7439895 1.1420025 -4.993576 2.7634578 -6.864164 14.5842285 -6.3862176 0.6054356 -2.3707583 -4.8900375 0.93344027 -2.856488 6.325609 2.7496104 2.105097 -3.5293937 -1.4183314 5.984333 -12.052297 -14.828745 -1.4016489 11.7220125 2.4769952 -2.050955 -4.558989 -2.2386649 1.918463 -8.054856 -0.76849735 1.2775061 -1.0639184 14.959544 -7.2152176 0.7247417 -1.8076773 6.932131 9.708926 6.4104686 2.2996583 -11.842979 -2.0821905 12.234686 -13.273481 12.668793 5.4326253 -8.077201 6.1811047 4.671233 1.2103179 -16.568789 6.119193 19.664015 7.2093067 3.4611373 -2.5474668 8.491353 14.766795 -6.381848 -2.9641461 -4.6518874 4.1480737 12.439971 -5.3187656 -8.648581 8.442803 -11.637351 2.3779216 9.384775 -0.031170815 -20.176525 4.1696496 -3.7588172 2.8926485 13.628984 5.1324015 0.91615963 -9.261291 -8.37401 1.4672542 -6.78184 -2.0384836 5.038259 -5.9416027 21.832806 8.496604 -7.729301 -7.863814 0.24506924 6.3792152 7.43782 -4.684685 -2.5863426 -0.48647726 7.023082 4.7767363 -2.8891265 5.0253477 -2.378093 -0.7828757 -11.7262 -3.6461964 3.1632006 -5.260181 -6.3896728 3.372001 2.0212336 0.61207384 3.696255 6.0499816 1.3890772 0.56981635 -6.7758536 0.78516686 5.7537026 -3.7898622 0.027729336 2.2329755 3.5516617 -9.73754 4.851221 8.786793 5.1609144 1.0833098 -0.29306567 -2.4551818 5.3429074 5.3866606 0.6763442 7.611737 -3.072034 -2.909886 2.3575952 2.8009748 1.7821468 3.368115 -0.3865195 -2.6168323 1.3413992 -9.049244 -1.0035155 3.2455382 -8.481376 -7.5231414 0.46194574 -5.4773436 4.0585732 -2.7903845 6.4410524 6.947919 5.125004 -0.88028604 -3.6486056 2.3367145 0.6685084 -1.2143059 -3.0803146 -8.826205 -2.6636322 -9.033471 -7.5121202 0.32208228 1.8485223 -4.1574035 2.9392684 -1.2983198 -1.2267017 -2.561974 3.6884027 6.3043976 1.0397685 3.97796 1.3045777 1.933097 4.3756275 -11.776314 2.5147333 -3.0085273 -4.3151345 -7.3537807 -7.47039 0.48478454 -3.984463 -0.90473235 5.852524 2.5817668 6.0430813 3.234007 5.2070894 -2.85139 -0.24425694 11.098393 13.104288 1.4172795 4.3205876 2.362487 3.122411 -2.3064303 -13.041487 -10.792918 -5.967262 8.015198 7.8488307 -11.09949 -1.2170568 -1.9501505 12.321797 2.924135 0.3290486 -3.9590316 15.954332 -1.4914116 1.6401947 -12.480484 5.425605 -3.7974257 4.211724 8.826275	13-deoxycarminomycin is a cytotoxic anthracycline antibiotic that is produced by Streptomyces peucetius var. carminatus (a biochemical mutant of Streptomyces peucetius var. caesius), and is active against P-388 murine leukemia. It has a role as an antineoplastic agent and a bacterial metabolite. It is an anthracycline antibiotic, an aminoglycoside antibiotic, a member of p-quinones, a member of tetracenequinones and a tertiary alcohol. It is a conjugate base of a 13-deoxycarminomycin(1+). It derives from a hydride of a tetracene.
87795061	-1.2180433 3.648358 -1.414688 -5.1357603 -1.0625277 -7.034485 0.952294 3.9378922 -2.284399 0.46770084 1.3190175 -6.30342 0.024656672 -2.5698564 -1.8669181 -3.0568962 0.031908095 -0.5158235 -7.1621437 4.264727 -4.818753 -6.3214335 -1.9061654 -5.846959 -1.720412 1.8400809 2.5995958 1.9192711 -3.3076181 -6.2675586 -0.8240515 -2.9282038 2.098875 5.8371677 2.227358 4.597629 -1.5610574 5.021062 1.2622746 7.456974 -3.1053221 1.033573 -0.8968357 -0.65939105 -7.625498 1.1616136 -0.8143452 2.4527998 -2.9968019 4.8003716 3.837377 2.3628216 0.6070235 3.8057885 3.9178698 0.4144985 1.3876799 1.0119843 0.57381135 -2.387859 0.14487723 -4.2709756 5.153314 5.0511007 -5.1484013 3.7775996 3.9789584 2.3362992 0.9858492 1.3485569 2.398391 4.2941504 -5.1046395 0.41456112 -3.2513819 -1.7496865 -3.3706758 0.46475428 0.22521895 4.4252214 -5.993238 -4.63895 -1.6936022 4.3209896 3.8500755 -3.9601696 -1.743186 4.1443906 3.6719952 0.27359146 -0.66998965 0.89652085 -0.37874472 4.829589 -0.55472493 1.4826179 1.0917764 -2.10477 -3.3849735 0.21002054 2.2406032 1.2842458 -3.8085985 -4.146687 -1.5624802 -1.7785243 -3.2348425 0.42834568 -1.2312614 3.0424554 -3.3160698 -2.058885 -4.5639496 0.5511849 -0.3495012 -1.7745425 2.1850975 4.2017226 1.6002592 4.733276 1.2158936 0.26728123 -4.3934317 -2.0353003 1.4219155 -3.1271021 6.9737997 7.4685388 -2.2622564 0.5388735 6.2158823 1.3349769 -4.115886 4.013758 5.293425 -0.955184 -1.9525464 0.04246925 11.630352 -0.6111182 -1.0061015 -0.40931457 0.88412726 5.097261 8.065831 -8.4057665 -3.0224504 4.274552 -3.3012433 1.5591502 2.040664 -1.5620172 -5.151499 1.7006793 -0.15671854 1.7799755 7.4770527 3.8402336 5.91339 -1.6513598 -8.067604 0.7085241 -2.0118377 -4.024768 0.5811746 -5.97164 9.298532 3.5035393 -3.8140109 0.6127718 -0.420873 3.4689722 2.9769964 1.1441264 -0.70135665 -1.218062 10.398882 6.1558037 -6.51339 -7.8626914 4.4994035 -3.4410162 -6.1995215 2.6490912 5.2492585 3.8877687 -3.4428713 0.115573704 3.1691306 3.7820113 6.8493876 5.9085836 2.7197008 -3.642108 -2.3691447 1.3124143 3.008512 3.0389166 1.7645311 -2.5735626 -6.265798 -1.3251473 1.4634864 3.9156432 -1.1876566 -2.0577278 3.8739066 1.643362 3.892743 3.6458795 1.5411289 1.1872678 0.48746693 -1.3808177 4.2624745 0.6599672 -6.3803663 -1.8999238 5.24693 0.11680329 -1.4009411 4.329141 -4.746647 4.4148183 -8.384703 0.80555797 -3.3150027 3.9744458 -5.130621 3.410933 0.72999126 2.7298212 -5.848205 -2.8186808 1.2746685 1.7931162 3.9448328 0.06431141 -2.5112183 -0.7375031 1.4792764 0.41551208 -1.0419134 -0.016114384 1.6738374 -4.435392 -0.8018832 -1.4240294 -4.0534368 0.6303889 6.6458592 2.3043687 -2.3093576 2.573072 -2.3839104 -0.17110641 6.6242805 -3.5475826 0.87470305 -0.7619036 0.58041626 -6.1233153 -0.24577643 -0.52379215 1.0215361 0.7422014 3.8809052 0.6551818 4.3040853 -3.9258332 -2.5849295 1.1328466 3.9596465 4.5746336 4.771582 0.6064734 -2.5307167 -1.3125331 -2.364866 -1.9931557 -5.423761 0.570168 2.2359686 0.5153131 4.941891 -1.5071425 1.2220521 0.56252456 3.646017 -0.98500013 8.906091 -3.3466508 4.3531265 -3.0082355 -1.8211663 -5.9453683 1.2226185 -0.4028568 5.436967 3.0699923	Beta-Asp-Glu is a dipeptide consisting of an L-aspartyl residue attached to L-glutamic acid via the beta-carboxy group. It has a role as a human blood serum metabolite.
122706143	0.44833654 1.4618233 1.7590936 -3.6702137 1.3499 -4.7712283 -0.76285255 1.6552178 -3.012191 2.4797158 3.014928 -4.5796924 0.6427036 -0.45989668 0.05222056 -1.9295728 -1.1291701 -0.8009887 -3.8631642 1.7784523 -5.198776 -3.4373634 -2.8632016 -6.7274284 -1.7256382 4.6685286 1.9405812 4.3618 -2.4963684 -4.5240455 -1.5391085 -3.023559 -0.35794687 4.38525 3.7248511 2.297984 -3.5474305 5.0521603 0.35586375 6.1755958 -1.2496477 -3.6346896 0.2588992 1.9288346 -4.45744 0.041825995 0.43829075 0.8717944 -1.3116319 3.2745821 4.0893545 0.45528334 2.2607749 3.3339248 4.195417 -2.0222356 2.444849 0.96899736 -0.851559 -0.91398704 -1.2262211 -3.9956303 2.2708817 4.8016467 -0.82027996 0.917247 0.2980706 0.8173316 -0.9229539 -1.0187789 0.8026978 1.2602458 -3.7624145 0.99250114 -2.5078382 -0.42964128 -2.549819 -0.90073186 -0.5964081 0.67456615 -4.5132484 -1.2341816 -1.5842535 3.5179489 1.6375237 -2.1712637 -0.64210415 2.5213122 2.271747 0.23037706 -0.39684987 2.7324634 0.69686705 1.6099365 -0.79899853 -0.46295753 -0.20959543 -1.1810334 0.10569741 2.6109197 1.461549 2.704979 -1.4896595 -0.5716141 -2.2935967 0.0053338483 -0.3119654 0.80343866 0.58657384 4.9398956 -3.352189 -0.38219655 -3.6103673 0.22298953 0.14850383 -2.5000298 0.9361813 1.5577388 3.4587462 3.9481616 3.7983205 1.5898505 -2.368285 -1.122016 1.837071 -4.663843 5.434093 4.796509 -1.0596478 1.4779261 5.1730027 -1.0772436 -2.7211106 3.8891718 1.6889913 -0.62272966 -0.025199197 -0.48637295 6.613657 -0.012242511 -1.7055308 -0.61792225 1.4912224 4.7660656 6.0350156 -4.571032 -0.883535 4.069943 -3.1946118 0.65264773 0.18585178 0.5117392 -2.8550844 0.99403393 -1.3179245 -0.5468074 2.0825472 2.8855367 5.056848 -1.1553898 -6.2276955 1.6749618 -2.1471078 -4.3697925 2.645767 -2.298176 3.5280976 4.4877753 -3.0655007 2.0590246 -0.4302207 3.2301068 -0.50791615 1.0110205 0.28259996 -1.9505686 6.731776 4.2225084 -5.2330494 -7.376221 3.658226 -0.58692133 -1.9443719 1.3483588 3.2144184 1.5098065 -2.709399 -0.75343716 2.6859608 4.3568907 4.165501 5.1224937 -0.4084476 -1.9165947 -2.6609979 1.3960036 -0.18482208 1.6663125 2.500271 -1.4911436 -3.419625 -1.9384878 1.7572224 3.1259847 -1.2182541 -2.7958999 1.8606541 1.082585 2.2015796 1.0697488 -2.253555 0.0771433 1.1261371 -1.5738895 2.3531895 1.3109449 -4.942595 -0.28657064 2.2459755 -0.8558279 -0.73720104 2.2534943 -2.5819016 1.8394963 -8.051766 0.2849275 -0.6135068 0.1303089 -3.0184972 3.025781 0.04375867 1.9119074 -4.2104154 -1.9927998 1.2043432 0.42279178 3.8370147 -0.44043964 -0.16180271 1.2484399 2.1401615 0.15816423 1.3025715 -1.9361422 1.7101762 -0.748751 2.243914 -1.4721419 -2.5483246 2.3423386 3.473251 1.062032 -0.42088753 2.488565 -1.1996835 -0.77704823 4.5119953 -4.7864137 -0.9542282 -1.0570513 2.1715527 -2.7421744 -1.9618855 -2.3442025 1.5007014 1.3667904 3.1105795 -0.01205077 5.876727 -1.1871202 -1.4856638 -1.0283784 3.7215223 4.400768 3.6204813 0.8917076 0.69636256 -1.2811656 0.3800041 -3.1300793 -2.6127007 -1.640343 -2.427027 0.53021526 4.6520066 1.4213825 0.9336574 0.17637628 2.578564 1.0535964 7.266815 1.4292144 2.5505078 -1.8012671 -0.08162661 -3.3301678 0.3752687 0.47207677 4.0098305 0.5299251	N-hydroxy-L-trihomomethioninate is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-trihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxytrihomomethioninate. It is a conjugate base of a N-hydroxy-L-trihomomethionine.
643474	1.760539 1.5593065 -1.0315052 -1.3932356 -1.6793951 -2.9161487 -1.6377686 0.5327832 -0.5430519 0.82468325 1.016127 -2.3786583 -1.5007824 1.8184588 -0.70051026 0.12168216 3.1099348 0.54069054 -0.47352567 2.7435603 -1.9350231 0.34814933 -3.34101 -1.748726 -1.2124695 -0.16353327 0.37427598 3.5076962 -1.2273629 -0.64893997 0.7647366 0.75608337 0.45652503 2.6916115 2.6011376 -0.017787635 0.7706317 0.17891473 -0.033833176 0.6360016 -2.254303 1.1275684 2.1833847 0.6793529 -0.9828315 0.30116254 1.1982107 -1.1166254 -4.5269728e-05 0.58899945 1.3930521 -0.5877033 -0.34854245 0.024317682 -0.48389843 1.401619 -0.32844067 1.1152177 -1.8597046 -0.84486824 1.763758 -1.6862795 -0.26427898 2.837978 -1.6238331 0.3954625 -0.33909756 1.1648197 0.67961305 0.453332 -0.299346 1.0753803 -1.5396206 -1.1990147 0.4154213 -2.3154316 -1.2962493 3.146342 1.5793433 2.4554327 -2.12398 -1.9931235 -1.0627438 3.5450253 2.026651 -2.9261 0.29045355 -0.80463535 3.7697067 -2.0561666 -0.01221697 -0.72563994 -1.0278504 1.8612847 -1.6706154 2.548667 -1.7672367 -0.018648654 -1.0844867 -0.05762185 0.61006963 -2.9394271 -2.9933598 0.16253683 0.9240937 0.9033974 -2.1804104 -1.9753065 -2.2439265 2.6232123 -0.32881582 -0.24915735 0.22164518 -0.08308266 3.437079 -3.0742922 0.23189564 1.8899632 2.5566857 2.1149213 -0.5353113 0.47609854 -0.9015677 0.6048823 2.0209348 -2.8012633 4.0208097 1.9668678 -0.6193678 1.9223768 1.0346777 1.0715009 -4.5904274 3.184374 3.95058 0.64629173 1.9094106 1.3279233 3.1158345 2.0693448 -0.68863 -0.43524456 1.0560805 1.4525061 2.224865 -1.6714303 -2.719786 4.051932 -1.0606433 1.2374444 0.11460465 -0.39592943 -1.4927877 0.04190819 -0.0151635865 -0.43625146 1.7710938 1.4157076 2.7282016 -1.0511863 -3.6781013 -0.37108344 -3.9483082 -0.972052 -2.2470627 -3.370196 5.491825 2.3867528 -1.6520976 -1.5639086 -0.83778155 0.8657975 2.4508188 0.31482032 -0.87851965 -0.37469852 0.4581287 3.5771708 -2.7469888 0.124535464 1.5277148 0.3196063 -2.3954754 0.41864723 2.0174642 -0.9893648 0.053290486 0.26614663 -0.64298815 1.7453111 3.6563828 0.6059001 2.2218542 -1.1640546 -1.2685602 0.84189713 0.7794508 -0.27578762 0.7474926 1.4671308 1.9580109 -0.2512622 0.766035 1.7441754 0.7095859 1.7750547 2.2395272 0.5516646 -0.23723254 2.9885113 1.2124356 -0.9563825 -0.62381977 0.55946434 2.0972848 1.1030031 -0.15262292 -3.1077142 -1.2171333 0.6189138 2.3797686 -1.8310642 -1.4083607 -1.2998143 -0.8329054 -1.5871779 -1.6936681 -0.06486818 -1.6070801 1.3371719 -0.7931014 -0.7679515 -0.07442275 0.3645822 1.2770056 1.580441 0.20389971 0.4276071 -0.746219 -0.7305171 -1.135932 -2.2751522 -2.6470358 0.81076777 -2.0021434 -1.2661971 0.4780148 1.2058966 -2.4254644 -0.8420398 3.3254454 1.6767488 0.9353168 0.15039107 -0.7357685 1.8873513 1.8441325 -2.22654 0.5083281 -1.4680022 -2.0028257 -0.2219564 -1.9608425 -0.08686122 -2.055999 -0.9912801 0.11055455 -0.12353599 2.7673662 1.2721263 -0.23182371 -0.887879 0.08797607 2.4723122 2.6946104 -1.5243461 -1.8419086 -1.3736482 -3.393967 -1.8154887 -3.4999838 -0.064311475 -0.7871365 0.0044907816 0.110629715 -2.4114256 -0.7206768 -0.5116688 1.4482967 0.06848349 2.2073934 -2.150045 3.6560812 -1.0526853 -1.1930809 -3.9248006 -0.342316 -1.1814005 0.9603182 1.951962	N-methylproline is an L-proline derivative obtained by replacement of the amino hydrogen by a methyl group. It has a role as a plant metabolite and a human metabolite. It is a L-proline derivative and a tertiary amino compound. It is a tautomer of a N-methylproline zwitterion.
42626439	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Gold-197 is the stable isotope of gold with relative atomic mass 196.966552, 100 atom percent natural abundance and nuclear spin 3/2.
86289377	4.3248625 14.034272 2.9612813 -8.102033 -0.7999765 -11.7555275 -5.845645 4.6277742 -8.257116 7.810862 16.075644 -9.6277685 4.292294 0.7897468 0.5041193 -4.284005 5.134194 7.241573 -19.061228 5.916607 -5.065501 -4.7565937 -1.4236368 -12.513627 -7.9932094 6.072314 1.0497923 13.7183485 -7.5246263 -9.85526 0.54504484 -6.4984236 -4.1102557 7.4486213 17.485645 9.701392 -1.6166656 14.450138 0.037484467 6.434576 -0.92794913 -8.889892 -4.5435505 -6.139701 -14.093423 3.595427 0.37925154 3.971659 -4.289707 7.1411567 13.097211 6.473463 8.433707 7.674899 7.071682 -7.934856 -1.0406951 0.833557 -2.5645025 -7.790813 -0.3675668 -13.681119 3.8769827 18.73034 0.73467773 3.2341633 4.592124 -0.6787389 7.859689 -6.9681726 4.2061243 1.7464479 -9.352131 3.998118 -3.1283844 3.9516792 -6.9863205 11.736756 4.9105883 6.09515 -7.516845 -1.1608346 1.7669469 12.057524 3.0544288 -1.8123692 2.6337926 4.1919894 16.150116 -10.372305 1.5707495 2.7202308 9.380335 -1.9880724 -3.869541 0.34324908 3.8965552 -0.9510591 4.193324 5.0916686 8.910519 4.494274 -8.493128 -3.227009 -10.84073 3.6712759 0.38732335 0.6575095 4.9164047 10.780617 -6.8922873 -0.61371946 -14.285789 -4.656485 1.8376195 2.521835 -9.139984 7.930228 9.810978 10.99856 16.866772 1.7820833 -4.2288857 0.08604668 11.1475935 -23.340677 15.778637 19.702599 -4.858707 13.569313 14.087621 -6.3671217 -8.518758 7.401072 15.537366 -4.583445 4.569571 1.7661391 19.790068 6.189224 -4.882277 -0.45995367 2.4125743 6.868763 17.258232 -21.714636 -5.278982 17.63613 -12.773497 1.1105068 3.3222296 -0.6620995 -15.342866 2.8091903 -3.635339 5.302957 6.618557 15.17616 20.714598 -5.507953 -15.65673 5.0187798 -6.246112 -7.692144 11.225194 -2.2372172 11.440705 12.146729 -7.6565623 7.6435947 3.8760448 11.179943 1.4884932 2.2096288 -2.4564462 0.60386497 21.630535 6.5918894 -9.754921 -10.194854 0.6284956 1.3838933 -8.133889 0.682231 11.178143 4.983066 -2.2583873 -2.078698 7.3458767 7.647825 4.9072733 17.164923 2.8272526 -4.028216 1.4794052 6.680269 8.026492 5.5873027 4.4854407 1.6994951 -6.3511715 0.36092836 5.6602817 3.6015089 6.244569 -4.6375847 1.6284441 -4.352243 4.3619685 1.833259 -4.0381436 1.8798449 6.0164485 -9.850457 2.3576021 -1.3751394 -1.6067138 -4.733857 14.198844 -4.779828 -6.8821645 10.429191 -8.522851 7.8393784 -23.119764 3.7718935 -11.939547 0.055677667 -7.017753 7.301566 6.7457175 6.408518 -4.700999 -7.9247007 3.3750653 0.44189224 16.010225 -3.2346518 -10.939251 -6.9021187 -1.2871704 -1.0671511 3.0949433 -4.2476788 3.5488427 3.0385056 -3.4250503 -1.6702049 -4.375636 14.07936 11.455029 2.422991 -1.3845346 1.4063054 4.774742 -4.527749 11.245944 -9.990814 -8.892332 -4.0992556 4.4685597 -7.9396186 -2.1909273 -5.298414 7.4065228 0.29617095 8.502607 -3.9365115 11.323301 -6.2103457 -6.335238 -0.7045246 1.9791439 0.62032104 4.472195 18.74356 -2.9789743 -4.948878 8.965918 -4.6328254 -6.4156055 3.1958447 -5.900055 1.470319 12.195559 5.2583313 3.0869806 -6.806126 9.530297 6.235926 9.93178 -1.097227 9.538091 -4.446818 6.006609 -6.1455975 0.82383025 1.7704731 3.690111 5.467312	2-arachidonoyl-sn-glycero-3-phospho-L-serine is a 2-acyl-sn-glycero-3-phosphoserine in which the 2-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate acid of a 2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-).
53262877	-6.4784226 1.9788855 -1.6278864 -3.047944 -1.8883646 -9.019089 -10.0257635 -0.5259465 -1.2202941 2.977717 12.991227 -12.9775 1.5106117 20.886877 11.792014 -2.1804993 7.764733 -0.41455105 -18.404846 7.3691893 -2.0576434 -5.367293 2.1397862 -9.024177 -0.9286538 -1.885052 -2.5165677 15.60062 -3.3790622 -2.652665 2.5453026 -1.5356303 6.8795996 5.2148204 2.482391 6.6656327 -0.26013905 3.6396978 2.8409486 -4.4594755 1.8755777 4.081277 -3.1555367 -12.413959 5.507725 -7.994155 10.852885 -8.423393 5.1633015 9.2032585 8.959057 -5.4655266 6.5802245 8.088218 0.5515083 2.5588703 -7.748859 -6.602591 -6.7644267 -4.9640417 -4.542943 -3.7121375 -5.117169 7.437437 -0.6744292 -3.6860113 2.0423074 0.23988551 1.6828246 6.4714165 4.5329437 -1.2133232 -2.9742844 2.3589828 -3.4589887 -2.9885662 -12.171071 16.330036 11.957944 9.900184 -1.5863618 -5.801935 -1.2445586 0.3156288 3.1117036 -1.0701517 -4.0466976 -7.238696 15.651546 -3.7960126 -4.3865256 -7.0716043 3.4277716 -0.9413928 5.824654 2.7038405 4.188368 0.92399323 -1.8246174 -0.98726225 -0.41811922 -11.36797 -9.907666 -4.5559926 3.775478 5.4659514 1.0910493 -10.753568 5.5780454 1.2321566 -5.8463693 -1.9283077 -8.700817 -1.6197972 9.653384 -5.506008 1.6208977 0.42043945 3.9679694 9.126499 8.316028 1.0023788 -1.5863383 0.3346014 10.844681 -13.818685 9.303973 7.4913425 -8.4813795 4.5383825 5.0545974 2.0783617 -13.936157 4.342084 14.688596 7.147802 -3.6174057 -2.9010603 7.744054 13.141553 -8.552828 -3.3602254 -5.598546 6.3875327 13.166444 -14.508676 -2.0035238 -0.68512404 -10.135216 3.2274067 8.727713 -3.7811625 -21.409647 6.716546 -2.8377132 5.13855 8.540335 2.9923635 5.0877705 -12.209108 -9.161663 0.89702463 -2.7056565 -6.2147336 14.741092 -4.630815 10.972107 10.6849165 -5.47164 -3.3825326 3.811583 6.3099194 6.9112096 -1.8624904 3.039335 -2.8976958 7.781128 6.07291 -6.8184853 0.37141633 6.7210217 -1.2406294 -9.976297 -5.869598 7.298552 -3.5100634 -10.653683 5.7418737 0.87488145 2.5989642 3.2984672 -1.9886683 2.711944 -0.75789094 -6.1436377 -1.3118949 4.5894985 -5.3619804 -0.36365068 -0.87203604 5.0617933 -7.1364164 4.044859 4.158211 -0.5910702 0.08822725 -2.917827 -2.9398942 6.3763084 3.168901 -6.550329 8.361809 0.24377847 -3.1512208 6.461929 2.1666446 0.38869536 8.368099 0.4535996 -3.505536 5.3515725 -8.907167 -8.317061 -0.9685712 -9.933104 -0.9892022 10.798842 -3.19671 2.7939904 -5.998546 5.4560843 13.784996 1.035712 -6.1375837 -2.427651 0.7057877 -3.0164552 0.08112715 -2.151988 -3.5514987 1.1063176 -5.8796396 -4.461062 -2.311435 1.2946904 -0.84561706 5.883788 -0.9327026 -4.7924514 2.9976873 -1.4798337 6.1831136 9.619916 -0.6812872 -4.5130057 -3.1073384 2.1071994 -7.654574 2.265489 -9.61371 -2.478235 -9.067224 -8.2892885 7.37707 -9.095383 2.0092566 -3.480267 2.7167687 0.3486815 6.8466296 3.6769028 -7.1794567 1.5133312 14.270467 13.981883 -3.7424092 6.449932 8.330195 5.6587296 -1.611854 -16.031652 -6.326214 -12.306577 10.006738 9.185998 -6.4997993 6.8859873 0.39928824 10.967726 1.2601343 2.6633067 3.160233 11.842602 -4.721095 3.49966 -5.3465147 -0.5628747 -0.7778318 2.9648433 8.808439	Prenylcandidusin B is a member of the class of dibenzofurans that is 1,4,7,8-tetramethoxydibenzo[b,d]furan substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 3. It has been isolated from Aspergillus taichungensis. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an aromatic ether, a member of dibenzofurans and a member of phenols.
5460086	-0.72837156 3.9770527 1.1078191 -3.0992517 -1.2149308 -5.549293 -3.3549547 1.1588353 -3.2303197 1.8685343 3.241516 -2.5441515 -0.4721477 0.8924482 0.27513367 -1.2069583 -0.73822445 0.118385226 -3.85253 2.5915143 -3.8707964 -1.5068047 -1.1742444 -3.7342987 -0.30840436 -0.070577115 0.05260271 2.4088798 -0.5027655 -3.5895534 -1.437999 -3.3785698 -0.009621881 0.8274551 0.90992916 2.1786017 0.7356663 2.3267374 -0.6689091 2.7012076 -3.0507321 0.6806262 2.0060616 -0.70183134 -2.2022345 -0.80850697 2.578434 0.047936093 -1.9144648 2.2481315 4.71669 0.68838125 1.1486714 0.47750682 -0.4998222 -1.0429019 0.25485304 -1.4367768 -2.830399 0.37927645 -0.67312187 -0.35869443 0.7428464 1.7519629 -0.87612486 2.3082628 0.071128264 -0.57615435 -0.23806056 0.49793366 -0.42862165 3.7837498 -1.6932073 -0.11231473 -2.3213089 -0.8409786 -2.1132376 2.6228247 0.3369629 3.2391946 -0.21831581 -2.4130907 0.3800102 0.3991725 -0.66668916 -1.9627411 1.9146118 0.6224661 3.6464953 1.02503 -0.26355368 -3.4508832 -1.289875 1.5356989 -0.41773248 1.7283742 -0.52223045 0.10373221 -4.3957233 -0.65018123 -0.0939329 -0.9373538 -2.90665 -2.6377287 0.3452915 -0.19294707 -0.7366981 -1.5255132 0.39775684 0.48000935 -0.7372732 -3.6272004 -2.3947794 -1.1884072 3.9734159 -2.2426486 2.0261238 1.0888449 0.6689913 2.0524008 0.9644255 -0.36002696 -3.7234938 -1.0872675 3.1918554 -3.3050017 2.4346144 4.644208 0.7017249 -0.69033265 3.2968032 0.7321653 -4.1490235 1.8359299 3.0697308 1.7663608 -1.4634281 -3.1052547 2.3055658 0.3040875 -1.9562855 0.38375884 0.9150866 2.861759 7.378702 -3.719856 0.065191 1.7814028 -1.9085363 1.7175508 4.1217513 -2.404316 -6.15119 0.3215281 0.39464182 0.35874268 2.867185 0.27524596 1.6599071 -3.3025005 -2.0263875 -0.27768028 -1.5101273 -2.6586359 1.1948487 -2.4191146 6.6300077 1.427208 -2.273677 -0.060357496 -0.31886175 -0.16452137 2.7395277 0.17033258 1.4732044 -2.1691608 3.7688398 1.5541399 -3.7315927 -2.9944272 4.2681465 -0.15461235 -3.4483297 0.72543055 1.608998 0.2643977 -3.1577187 1.8335676 -0.13453066 0.87000436 4.4861426 1.0690962 -0.38787532 -1.6108836 -3.6113777 -0.6463416 2.8598323 1.3885002 -0.7030258 -0.625499 -0.838566 -3.823842 1.7973312 3.1995203 1.3989211 -0.5742202 1.2352285 -0.6410509 3.1058419 2.7093284 -0.06718156 2.015006 -0.3347024 0.85960907 1.9983301 0.7474442 -3.3546426 1.0349996 0.98604363 -1.6811118 1.3027284 -2.6104252 -2.6662745 -0.32524562 -5.615253 -0.18201047 2.230919 0.24504969 -1.322624 0.12359563 1.4906 4.654861 0.09905765 -0.67221975 -0.19626606 -0.6283717 -0.17539129 0.04747464 -0.7520225 -0.38444802 0.8098717 -2.2676048 -1.6478293 -0.57390803 0.9986901 -1.8116643 0.20803773 0.48038906 -3.0504265 1.4594963 2.008645 4.0411944 0.8818925 -0.34539986 -1.599201 -0.3511632 2.4335995 -2.9946554 0.42383352 -1.7882663 -0.8955944 -1.7195185 -0.9082841 0.84969485 -2.0771651 -0.6177812 -1.0687771 0.5834445 1.9266839 0.45334005 0.59552497 -0.44148105 1.0119039 4.3249216 6.328815 -0.5938125 1.8845443 0.5793493 -1.1103675 -0.8007166 -3.4449155 -3.6222034 -2.9811 2.2315948 3.1043067 -1.1751673 2.33603 -0.47741354 2.6082087 -0.39062187 3.5917363 0.8100398 4.1056614 -2.648173 0.57995665 -3.6189632 -0.6768934 -0.13634172 2.0847664 2.3429942	Tropate is a hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of tropic acid. It has a role as a human xenobiotic metabolite. It derives from a propionate. It is a conjugate base of a tropic acid.
70698325	-13.12293 29.477842 13.867892 -5.5754375 -2.3035605 -79.22192 9.122566 -3.433416 45.41828 17.9172 1.1051446 -18.478949 -39.19283 25.409765 20.34818 -7.976507 23.832294 -35.026657 -95.95293 46.660618 -25.515472 -65.417 -45.497326 -19.68248 -34.226295 10.195849 12.059136 27.541912 6.4734917 -26.944464 12.048905 -11.995139 8.543055 37.02468 67.95293 1.9031193 -21.616632 42.728848 5.5616174 0.9714761 -43.710125 19.150536 -5.2854424 1.3457057 -13.084627 -2.470807 -5.171253 29.112194 -6.802356 83.9545 31.4996 -12.892368 41.239513 7.748123 61.095303 3.6598434 -14.401909 44.562313 -15.746038 -8.7225065 20.367775 -30.213629 6.0335207 27.851685 -27.156036 -0.6655024 22.501196 16.57444 -0.88795745 -29.32363 1.6179665 18.129648 -47.818825 16.38712 -1.04291 -26.178976 -69.756294 44.42077 0.618662 13.74573 -43.894028 -28.987352 -21.08251 14.437003 25.55108 -14.009979 34.10227 10.18318 34.900192 -11.673158 -6.114896 -0.91759795 -2.5536869 16.814655 -9.521403 -13.118531 33.504787 10.184454 -0.3851986 -16.844294 41.82113 -7.025166 -55.285824 -4.95055 37.21307 15.360249 -10.456004 4.0429816 3.8165505 24.223326 -31.223448 22.95539 11.90127 -6.68498 59.722 -38.85403 -16.749922 24.148867 41.83986 32.002144 34.039097 15.8467 -44.0879 -15.074113 30.25756 -77.90051 67.0029 35.420082 -50.75229 32.78527 0.03594852 19.300602 -57.404854 69.531334 86.044846 15.395981 16.85549 -14.156363 67.956665 55.8002 -32.968582 -3.3386106 11.936086 19.395191 85.988 -35.18832 -30.544228 65.9844 -49.76089 7.052881 29.256311 19.703423 -41.01741 17.847994 3.3882864 20.273685 75.22062 41.267456 79.25794 -19.707527 -74.672775 2.4756951 -36.272663 -1.4303029 21.173462 -10.933936 111.04456 31.701199 -48.390213 0.032065034 32.52858 46.6698 33.01825 -7.9795914 -15.267827 1.4291344 56.744686 55.949287 -15.22465 -11.182984 -42.833973 6.759587 -41.5828 4.8106704 4.5661783 -13.088869 7.5475693 -27.7767 17.552618 -1.7803895 28.13036 23.165508 12.868391 24.348196 6.8052673 27.247452 11.810626 4.3258834 10.814238 9.1149845 2.925105 -3.557762 23.154083 55.80818 21.96248 -3.6140358 -6.0625753 1.7726392 -0.8413424 31.076468 10.76516 -11.9097805 -29.673183 -15.227437 -18.151924 34.085133 -9.080857 -0.77556473 19.597467 -20.943024 -7.395892 -0.62022245 -4.229195 39.815052 -22.036297 -36.749836 -38.724003 17.78639 14.737093 23.791496 0.7354516 11.866903 9.035737 3.2854276 -6.337868 4.2654953 40.34963 -2.826148 -58.94646 -29.18241 -9.999112 -2.1385334 -2.6264825 -11.234375 34.372643 7.657855 6.0291386 -27.358107 -12.57959 -9.927938 17.894968 13.616212 -25.30351 26.054337 23.370567 31.375666 2.9221313 -56.406624 -22.89296 17.25545 -28.949043 -25.589775 8.576239 -6.046823 8.337527 -14.672132 27.782469 23.241379 43.898487 -11.998367 6.0053053 0.3938171 2.7280977 5.098661 61.264103 53.59245 -9.805723 -26.600311 27.34125 26.33895 -2.325817 -8.466765 11.518951 5.036748 39.416237 -35.399155 -25.188837 -14.075029 49.60989 11.876811 23.557665 -29.19062 72.11723 -11.011772 13.6360655 -65.056076 -12.614139 -17.02899 34.18758 16.865839	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino decasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues linked respectively (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4), to each N-acetyl-beta-D-glucosaminyl residue of which is linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.
5810	1.354015 2.3431776 -0.83757496 -0.20154378 -1.8411493 -3.8722053 -0.67400163 -0.40089583 0.46185893 1.2467587 -0.07717413 -0.8045635 -1.1171626 0.85008335 -0.19670025 1.8005912 2.6485777 0.2738029 -2.3904557 3.3728762 -2.443643 -1.9945643 -1.331672 -2.6802216 -2.0981913 1.1863488 0.58914894 1.6297991 -0.5713049 -0.15589046 -0.30019018 0.8998431 1.7150087 3.2857208 3.4990878 0.4625604 -1.2155241 0.8013276 0.012836605 0.971895 -2.010039 1.2685108 0.6804074 1.0049813 -0.30097887 -0.032254085 0.10458997 0.7504916 -0.8551844 2.2624874 1.0174471 -1.0265911 1.1621776 0.44384295 1.7968053 1.3949553 -0.27994132 1.83355 -1.3284596 -0.26677412 1.1257913 -0.9087765 -0.13867927 3.1692853 -2.5003293 -0.8183056 -0.063568994 2.748622 -0.09863159 -1.4468329 -0.11640198 3.5549085 -2.8110838 -1.4407189 0.5024861 -2.8899438 -3.143396 1.9654521 1.686787 1.4050875 -1.4806674 -2.3994157 -0.42895842 2.8310947 1.8693098 -2.131662 0.56172574 0.044535093 2.6671596 -1.3885472 0.582868 -0.12801269 -1.5519116 2.453542 -1.6739738 1.0767114 -0.5759134 -0.85095906 -1.3342398 -1.5876707 1.8342614 -2.5539646 -3.0101664 -1.0186698 3.923861 -0.15753616 -2.7325683 -0.8256425 -1.8324128 2.8143106 -1.243145 -0.48723003 0.98607177 -0.22599545 2.8814328 -3.991485 0.507964 1.6826427 2.3221245 1.809181 0.782889 0.32248783 -3.1150942 -1.6591617 3.0535228 -2.7832701 4.801683 1.8096386 -2.169932 1.8293072 0.8136778 1.039283 -4.1394367 2.9774022 5.070372 0.5908935 2.0967486 0.2836892 3.7700727 3.0785804 -1.4540379 -0.9736825 1.09156 2.4565492 2.8865323 -1.2081213 -2.5030706 3.538384 -1.8298632 1.6271458 0.33173916 0.92950475 -2.344117 -0.7115139 0.36294186 -0.5290378 4.9961224 1.0857155 2.6871607 -2.385338 -4.4437118 -0.1750994 -2.885113 -0.005503565 -1.7980142 -2.2682097 5.7713747 2.1514943 -2.3362205 -1.1099416 -0.9789322 0.9628171 1.8541527 -0.055092677 -0.08838093 -0.22697325 1.8884628 4.346116 -0.48373607 1.4512417 -0.4788335 -0.38329524 -3.2013912 0.71021074 1.9420209 -1.6617928 0.09721668 -1.3858104 0.89594656 0.25778374 4.0074162 2.1928272 2.0444355 -1.2691 -1.1171252 2.1967716 2.5606318 0.17343208 0.31743816 0.26132715 0.8390658 -0.14447707 2.0095968 2.4168634 0.46490946 0.8505446 0.9588004 0.3410699 -0.07214083 2.2305236 1.8913144 0.6341407 -0.3715869 -0.19649479 2.996254 2.094705 -0.5518563 -2.2127392 -0.46847662 -0.65146947 1.2772713 -2.117252 -0.93193275 0.5500323 -1.8534085 -2.9253325 -1.838821 0.3533175 -0.9005498 0.80113316 -0.298211 0.12405056 0.20505914 0.7916677 0.010097329 1.3782943 1.559247 0.8410024 -1.1164463 -1.2546082 -0.3580271 -2.232052 -1.9945011 0.6738108 -0.7579556 -1.2033643 0.5663892 0.872799 -0.53151184 -1.0953306 3.040996 0.9027241 -1.7956264 1.3879613 0.3408712 2.1124513 2.6529975 -4.209008 0.100127585 0.34027028 -2.9615445 -0.6854632 -1.593627 0.3946636 -2.8834789 -1.467459 1.4087763 -0.4898016 2.7847793 0.01713349 -0.78191096 1.0031623 0.16145274 1.5572463 2.4175467 0.50070596 -0.5725465 -2.1959288 -1.6160103 -0.8835168 -1.9168665 -1.1040294 0.75228816 -0.49969205 0.4965512 -3.6150217 -1.830756 -0.21570559 2.744371 0.024404228 1.4586146 -3.5583632 3.8755674 -0.4927208 -1.219296 -3.4044015 0.7379236 -2.0677643 2.3937144 1.3603216	Trans-4-hydroxy-L-proline is an optically active form of 4-hydroxyproline having L-trans-configuration. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is a tautomer of a trans-4-hydroxy-L-proline zwitterion.
49852359	4.2657423 11.553099 4.1790614 -18.067324 12.430429 -10.741104 -11.225454 13.380286 -16.947094 14.079571 18.977713 -19.793932 3.0882242 -3.0087624 -5.764783 -10.502959 -1.0014148 9.35779 -29.13143 2.3309305 -19.195347 -11.136606 -2.8374803 -34.672817 -10.808143 22.105255 4.520536 26.314299 -12.838436 -16.868368 -1.1471323 -11.528193 -2.0025191 17.491905 17.042141 16.377813 -6.2157125 36.6723 -7.4110107 19.466318 -8.468763 -25.151922 -5.229571 -5.2835326 -30.677849 1.4793209 -1.0328794 4.219129 -3.2990053 14.46637 17.600735 10.906453 17.610209 10.035359 11.877589 -16.98199 9.135632 -3.2714796 0.2566201 -14.000719 -1.1264822 -21.642164 9.752304 27.69986 12.590423 3.113212 3.630221 -3.6044068 9.549743 -6.114273 -0.098934606 1.0958269 -13.61277 14.098777 -7.2254624 3.1791167 -5.0920343 14.343526 10.118944 5.7171183 -16.17253 -5.11543 -1.8527719 17.931427 7.1381097 -4.668401 7.287581 10.443156 36.198727 -12.013606 -1.9798385 9.981569 15.454152 -1.9924916 -3.2580495 -1.5186481 5.5468507 -2.8738098 11.310872 22.831663 14.634861 12.764607 -9.026488 -3.156312 -23.015776 12.539668 4.2024083 2.8626165 11.515315 29.520958 -20.703335 8.194031 -25.269241 -4.859269 4.4697967 -1.4025767 -8.488615 10.588205 11.323127 25.839472 33.47849 3.009132 -17.540012 -1.0469699 8.723259 -45.465916 26.132694 32.06025 0.21372277 23.869621 33.980038 -22.5946 -13.856617 16.473476 19.491186 -3.8253515 6.6581244 3.1353126 37.171474 1.7488378 -15.731764 4.659375 7.149123 17.60454 29.215118 -43.883076 -13.607677 32.70783 -28.009438 4.485763 7.645729 -2.5529573 -15.142868 11.486091 -15.389876 8.510173 18.479906 27.865767 37.395065 -4.942236 -24.514866 6.215812 -17.212183 -20.370445 20.573355 -3.49522 16.654953 22.825127 -12.767821 16.838118 8.8300905 21.022068 1.5353277 2.7623904 0.32675868 -6.99577 41.589764 14.055775 -34.851105 -33.800926 11.20367 4.334959 -11.563192 -2.857479 24.468704 14.582033 -8.685967 1.9178672 15.083572 22.272163 16.404099 35.78592 -6.7786384 -7.2931857 -3.114252 5.711954 3.6310263 16.408478 11.705618 5.445985 -16.397968 -4.300118 9.920881 9.459243 5.006794 -16.00065 0.35238415 -0.88237906 3.7429502 4.1088543 -14.167397 1.2668034 12.393281 -21.492798 4.414515 0.9174155 -17.804466 -2.0370183 16.023497 -6.9868784 -2.4729574 16.698868 -15.834367 9.18932 -46.418034 1.4319606 -15.086616 0.9812406 -10.819352 15.557598 3.5107613 11.532933 -14.630841 -14.308788 6.0931654 5.9311314 28.113453 1.2735808 -9.083158 0.6191805 1.3668181 -1.865104 7.932764 -2.071893 10.100071 6.543347 8.228123 -3.5742633 -12.718946 20.992516 19.03911 4.886893 5.0633235 6.309785 -3.7607136 -8.061315 19.239002 -23.329062 -12.411055 -12.806823 8.209827 -14.59794 -4.8189526 -11.832012 17.47671 -0.49985513 9.258612 -10.358054 22.339632 -8.605536 -13.2280245 -5.765946 11.307945 7.7892785 13.979499 22.224386 -7.914184 -10.549425 13.331895 -12.076802 -15.769533 -3.3223195 -14.289288 -4.6491523 26.793457 9.4772625 4.397227 -6.273421 13.860752 12.317136 25.851418 8.585821 16.76543 -3.3503895 13.119405 -22.678858 10.128733 10.060906 11.729241 13.872412	DOSPA trifluoroacetate is a quaternary ammonium salt in which the quaternary nitrogen is substituted by a 2,3-dioleyloxypropyl group, a [2-(sperminecarboxamido)ethyl group, and two methyl groups, and in which the positive charged is balanced by a trifluoroacetate anion. It is a quaternary ammonium salt and a substituted spermine. It contains a trifluoroacetate.
5284549	-0.14235616 1.9815222 -4.7313123 0.37127092 -0.11802143 -1.5510083 -2.356575 1.3444141 -2.271526 2.2276988 4.4129553 -3.405026 -0.14216363 4.3908753 1.8053231 -2.0915124 1.8456628 -0.33057112 -7.9025273 4.3176622 -5.0471544 -3.8789785 -1.288537 -2.3620963 -1.8903692 0.77184063 -1.1557804 2.7676208 -3.5909731 -3.7678106 -1.0034522 -0.46031475 1.7510566 8.266535 2.7721486 2.3251884 -2.5697675 2.3661761 0.32422063 -1.2193472 -1.4439694 0.692806 1.4112239 0.3631057 -2.2009823 -1.1932257 5.755166 -3.8631108 -1.621253 2.2236254 3.7066374 0.1562324 4.7747226 2.8622463 -0.3072599 3.644063 -3.6781704 -0.100072786 -3.2902641 -3.0883029 1.5651345 -0.49016613 0.7956321 4.275268 -4.1849356 1.4123083 1.5044178 3.4553914 -0.9123054 1.7233875 0.5321782 2.1181195 -4.5023932 -1.8836805 -1.8106477 -3.6405787 -6.4890985 5.5589247 7.656664 6.290874 -0.50327593 -2.714582 0.19861798 5.9340343 0.33004794 -2.1813562 -0.44383284 -0.5044027 9.552654 -2.3236802 -2.2518878 -2.20172 -3.6768665 2.771091 -3.4348109 3.035232 5.0561757 -2.015508 -0.6211685 2.3364778 1.1627601 -4.4481735 -5.585324 1.3089291 4.2475247 -0.051664814 -1.2047569 -3.819446 -0.74526644 4.5817976 -7.2102804 -0.106456034 -1.5150977 -3.0717483 2.5919874 -0.77904534 1.944505 1.1105106 0.29262948 6.2277017 2.2095232 -2.5406067 -5.4528093 -2.7053275 6.111894 -5.715352 9.641477 1.0736823 -0.80404973 4.910534 4.2984114 -1.4610384 -5.791716 5.134902 6.5857873 -0.8831461 3.6799817 -2.9423068 1.9540871 5.220565 -2.4428232 0.00073747337 -0.23631899 1.5224345 6.9916644 -0.5163116 -5.692491 6.798882 -4.714468 -0.90950525 4.11814 -2.344017 -2.7076404 -0.063568234 -1.9684461 -1.8193116 4.66003 0.2660842 0.18932357 -4.919785 -1.3618578 -0.45242822 -8.107706 2.2055275 2.3873448 -4.221797 7.38876 4.809878 -4.6039634 -3.4972436 1.0810958 1.3231071 5.0895176 -0.3681603 0.83152366 -0.94423115 4.8966994 4.3615513 -1.7097716 0.6929199 0.3272751 3.419411 -3.1336133 -2.0478582 2.0375755 0.9909058 -2.6880271 1.7213109 1.493204 0.15725443 6.23717 2.2475624 2.7430475 -0.21973346 -1.0532957 -2.4080431 2.6278336 0.3236469 0.1399331 -0.21871828 0.81644464 -7.375719 3.6790485 4.2792425 0.5891343 2.4832 -0.4956708 -1.2590089 2.5280735 3.8045628 -1.5837998 4.2414002 2.2136652 2.1443515 4.93838 3.4041102 -0.800725 0.9391053 -4.079399 0.09613861 1.2920684 -6.6273994 -2.7408729 -1.2926327 -4.457414 -4.62955 2.2041855 -3.3213382 0.8314506 -0.50204027 1.4588037 6.238653 1.7939043 0.2863178 -0.47701517 2.7556372 -1.1140196 1.7519879 0.3355029 -0.988848 0.90924406 -6.1815653 -2.4303298 1.1430708 -3.155185 -0.982112 6.460538 -0.5949943 -3.0946913 -0.87908345 1.3417935 3.7719445 3.7792537 1.8235003 -3.5306826 1.0825384 3.1298852 -3.7747798 1.7092979 -4.193443 -0.08337118 -1.113384 -4.39411 1.7002267 -2.2069542 -3.4155777 0.374075 2.1592677 4.1478343 4.6521716 0.880423 -2.3912668 1.6025888 5.5291367 5.715757 -5.281635 1.8565034 2.353006 1.3756298 -2.2979598 -5.762926 -5.6135793 -2.8536632 5.9949894 6.298223 -4.982599 1.5860131 1.0768151 3.8958173 1.3614963 4.9365134 -3.9055216 5.983254 -1.33054 0.9318789 -5.025953 0.8134969 1.8676149 0.56866676 1.2175033	Dorzolamide is 5,6-Dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide in which hydrogens at the 4 and 6 positions are substituted by ethylamino and methyl groups, respectively (4S, trans-configuration). A carbonic anhydrase inhibitor, it is used as the hydrochloride in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antihypertensive agent and an antiglaucoma drug. It is a sulfonamide and a member of thiophenes.
145712502	4.7528744 19.528828 4.3521276 -4.8079667 3.7457237 -27.727816 -0.093911305 15.767493 7.096172 15.818319 12.383509 -13.272216 -1.0614464 7.317075 5.793476 -7.3429904 12.014696 -2.4833412 -34.865887 16.317558 -20.966867 -19.546795 -18.630016 -18.649101 -17.467047 6.4329643 5.590802 19.382303 -8.511576 -15.056656 -2.474984 1.1568322 5.9683976 18.643559 18.144323 9.768716 5.733611 19.802979 0.9346815 7.1204667 -14.535957 2.79358 -4.412587 -7.8603797 -20.72576 0.54005796 9.434825 -0.3435917 -4.0493703 10.5327425 20.422245 0.5158742 12.920655 12.05046 19.996838 -0.7688753 2.851214 0.39578187 -7.730437 -14.611513 6.741022 -14.832235 13.282787 17.331322 -7.6077523 -0.72398776 7.29308 3.1773741 6.1084304 4.8444476 2.1269033 10.274288 -23.254986 9.624114 -0.67453575 1.7285174 -18.666891 8.794402 6.6089396 6.8501115 -8.397964 -10.991994 -0.8106737 9.171821 3.8568964 -4.313569 11.601261 10.228603 15.393053 -8.953108 -5.7073436 -2.629299 7.182667 6.3977103 -7.1088576 -0.14639792 15.01301 -3.5413728 4.464231 2.514993 11.127333 9.101688 -12.203696 -2.9906213 -0.8358254 -3.6514778 -1.108394 2.537062 8.082472 23.278278 -17.603773 -4.940792 -13.456109 -4.3100467 13.0124855 -3.0317001 -2.7800422 3.2404523 12.513553 13.411071 15.6162 -1.1673027 -26.370365 -2.7469547 9.435182 -20.250708 29.599724 15.985996 -5.7885256 22.68093 12.941926 1.7740129 -20.371122 20.367687 29.18277 1.6239766 7.8608456 1.4824646 31.603622 16.529535 -3.6305208 -5.684607 5.2628202 19.124336 29.848223 -26.224506 -8.795887 27.123783 -24.321373 5.505426 16.91988 -3.0034707 -25.399336 5.4330554 -7.9753914 7.926577 22.248934 21.68239 26.160202 -11.7138815 -16.566133 1.6026326 -23.390081 -10.473637 5.4701195 -12.920314 36.145424 13.688275 -17.080986 -2.834616 7.4708533 12.584557 15.307374 -4.9140806 2.614217 -7.546454 28.582401 12.984203 -3.5354848 -2.9049134 4.24065 -5.634559 -9.472605 -0.9813409 16.584227 2.3744466 -3.9492342 -3.412641 2.7192538 -1.9048145 19.729733 11.825132 6.4450455 -5.6233897 -4.6453 10.876193 6.1163387 -3.6932504 -2.6934721 -2.855854 -11.373702 -11.488351 13.789223 18.481377 0.5153801 2.6860957 4.3212395 -3.43369 13.214824 14.750602 7.4135766 6.2125325 0.33947957 3.9460363 4.37387 13.088493 -9.277475 7.831027 15.640905 -0.7773819 -3.4464393 -8.625299 -9.7297535 10.75371 -18.54833 -12.585769 -6.6212335 6.170362 2.240294 -2.8246882 2.5051966 14.229011 -8.493165 -4.548586 -1.766253 3.502966 18.696302 -3.809873 -5.801225 -6.1671624 6.8409863 1.3214375 -3.6624448 -4.1544085 12.644002 -4.732442 0.9627783 -9.158309 -6.117316 -3.0989125 17.654552 10.561745 4.43099 2.3880103 -4.7476487 8.350332 5.7889104 -21.676044 -5.0341616 -1.848388 -3.528437 -10.252109 -4.33608 -2.8102121 5.475416 -4.7522736 11.1185255 1.8364487 9.572352 -7.454855 -0.65056694 8.140403 15.062835 0.18099335 24.881418 5.1612697 -6.849599 -14.188989 -4.199523 1.5633957 -1.1937392 -5.681064 -8.620106 -1.131739 12.469333 -13.622319 0.22273457 -7.329094 10.955285 -5.179885 18.379202 -7.467163 17.589066 -7.842188 0.60210115 -20.605026 -2.4445984 10.483519 11.911541 8.576978	(3S)-citryl-CoA is an (S)-3-hydroxyacyl-CoA having (3S)-citryl as the S-acyl group It derives from a citric acid and a coenzyme A. It is a conjugate acid of a (3S)-citryl-CoA(6-).
101634632	3.7642717 3.2387295 -0.17450291 -2.8574517 -4.736238 -2.655284 -1.9098747 -2.074674 1.604447 5.1543574 6.8565903 -5.6201363 -2.3979738 7.3298554 1.8593059 0.46722162 8.2353 -2.6038437 -7.0128775 3.34241 -2.7488387 -7.5920944 -5.618122 1.4715954 -6.123995 1.125799 -0.5786643 9.012087 -0.25908163 -4.9663 2.4553108 0.16830923 -2.4858785 4.8645606 8.683352 0.24084601 -1.9013451 3.983168 -3.8540835 0.10877216 -4.691266 2.8621197 7.7242446 -3.653349 -1.1287512 0.08835009 1.0180345 -0.073600814 -1.53025 3.5868592 3.7252808 -4.44996 1.8906697 -0.45661718 1.0280747 7.4122076 -0.9045442 6.867945 -1.4310266 -1.0043151 5.07179 -5.896261 -1.4123541 11.650189 -3.795835 -3.1716416 2.0842376 3.539675 -0.3985977 -2.606994 -5.1499305 1.0595387 -6.181767 -1.224659 3.6260335 -1.9963464 0.040522516 7.798765 2.9279022 4.482733 -1.797772 0.05134639 -1.5524777 6.8505144 1.4090644 -4.9959526 3.0865922 -3.6593363 8.860158 -2.8940043 2.775002 -1.1851366 -4.2773495 1.3224165 -1.265726 6.0212936 -1.1389569 3.9099197 -3.8308146 -0.7048321 1.7667167 -7.3994937 -4.615872 1.8086053 4.7292104 3.1384025 -4.548581 -5.1844997 -4.231038 5.9111214 -4.8950315 2.6690726 2.8446484 -1.3570503 6.49158 -3.6080658 0.39857796 -0.5121298 2.2719285 5.825736 0.88640875 3.691659 -2.9790657 0.49343705 5.095213 -7.221478 5.605299 2.5806208 -2.4546974 4.4229803 0.48491257 0.54312 -8.696739 1.21477 6.1310925 2.9651177 2.6935496 2.1720762 7.781799 4.4849577 -4.869006 -0.23395273 -0.9914142 1.4170686 -0.1653552 -5.2083764 -6.2972345 3.213036 -2.2034345 -0.5349877 -4.19305 -0.40651 -6.135979 3.3111928 3.5658517 -0.65052074 2.9460204 3.3701932 4.264816 -3.5666156 -2.5342436 0.53681266 -3.945538 -2.3306627 -7.526881 0.43106127 8.451706 1.9148991 -4.337074 -3.1239526 0.5508926 5.5290875 0.38761124 0.034565985 -3.3582616 -1.6590779 -0.34464008 5.190913 -2.684084 0.6842375 -4.8502474 2.0940242 -6.049552 1.1284785 3.9207847 -0.4295043 -3.5205417 2.1879485 0.3436412 1.3741646 5.2415876 4.1261077 1.9642811 -5.457659 4.2941856 0.12626685 5.75169 -1.1242632 1.6021698 3.3224163 3.314608 3.4529831 3.0563009 5.9082212 3.284474 2.7001097 4.215963 -0.055868223 2.5915718 4.3115726 1.2942305 -2.131085 -5.1640534 -4.749115 1.8575687 1.0080098 1.1260265 -0.46239084 0.7962507 2.767216 2.8535767 -4.1519833 -2.154745 -0.49121252 -0.6550621 -5.743474 -2.6959195 1.636376 1.0114956 5.1429 0.3536995 0.42640212 1.888233 -1.374865 1.5631397 1.6157292 1.3611816 -0.23582196 -2.64853 -7.6821933 -3.8928962 0.9550102 -3.1703417 1.8781145 -3.658159 -1.4368476 -2.6092153 3.993614 -2.7905312 -4.1300673 1.6620064 -0.0133429505 -1.2926842 2.5858142 0.66304487 5.049209 2.0748682 -2.0040178 2.7317128 1.668154 -6.531149 1.159272 -4.2050443 0.16837664 -2.2226014 -2.2191644 3.0974708 -0.8664862 3.6971343 -2.28229 1.4924587 -2.8093889 -3.7660353 6.50061 5.4338083 -0.07708118 -0.647032 1.8218837 -2.344236 -4.60904 -7.5066442 -2.4682376 -1.4604192 2.0755587 0.24497253 -4.3167334 -8.63516 0.09176297 7.11287 3.7185671 3.2849917 -2.7556453 10.148101 0.6226226 -4.694869 -9.867792 -0.25598294 -1.8263904 2.523051 4.5383315	1beta,4beta,7alpha-trihydroxyeudesmane is a eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 7. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid and a triol.
71581237	12.46983 25.779867 9.102961 -16.243269 7.008917 -29.330128 -9.794474 20.763227 -5.7648177 20.924137 29.514374 -22.605465 3.1043825 4.8750234 5.6071095 -15.591338 7.593022 8.878421 -42.863792 11.6424885 -23.719023 -20.9232 -16.96982 -31.989191 -21.134438 17.871023 6.090027 30.753765 -15.5707855 -21.946009 -0.73512506 -10.360412 -1.0322577 20.797564 32.27545 17.658773 -0.04259561 35.76551 -2.2178705 14.940852 -12.891826 -15.400657 -5.5184045 -9.935006 -29.398895 3.8631217 5.9512215 2.612196 -7.353598 13.988656 33.036415 6.165305 23.238974 18.473194 23.08009 -15.692085 2.3644423 -2.6722224 -7.1934004 -16.324844 4.615952 -25.854574 7.3119864 29.652796 4.5848293 0.4166972 7.6931705 0.5978004 11.302985 -8.201184 3.999951 3.1655958 -24.227901 12.821299 -3.9109702 5.6584425 -20.882542 17.023914 10.673726 8.27577 -15.978158 -11.632969 1.355805 20.440382 5.8652797 -2.9885635 12.921465 10.001454 30.686653 -19.315023 -0.40948957 7.210167 17.538895 -0.38770938 -9.50576 -2.05387 15.223268 -1.819273 10.619584 12.598774 16.231533 12.988564 -17.639042 -2.6157143 -15.9278755 5.1430836 1.9930742 -0.93645924 15.353368 33.132755 -24.49597 1.5153043 -26.114 -6.8381844 15.134274 1.9433906 -9.752363 8.4185915 22.710382 26.447205 38.480015 -0.29146796 -25.405113 -0.7553886 21.511185 -47.77866 38.89189 32.774155 -4.807173 32.83952 28.121988 -12.675021 -22.128845 22.575596 34.351334 -3.6846437 14.4972105 1.3339547 42.520676 17.606625 -7.190144 -4.844856 6.8487806 22.903032 39.325146 -43.36773 -10.726479 40.64112 -32.6943 2.2713675 15.991589 0.0095837265 -32.830544 4.3733892 -11.701937 9.282122 20.451384 32.683372 42.365677 -13.044317 -27.672565 9.310851 -24.300379 -19.589699 22.133585 -9.480975 29.618122 26.439236 -23.480907 8.861978 9.525115 22.556025 9.391729 -3.6018589 0.0575846 -5.171256 40.630344 14.180759 -13.321271 -18.644531 3.2585616 2.9220285 -13.130993 -2.925428 22.141535 5.713095 -7.946422 -4.1252255 10.4428215 11.541578 16.774088 29.247768 0.4903761 -4.6402006 -6.471885 9.997839 7.7515335 5.0637884 5.722322 1.5158286 -15.265856 -10.049786 15.074618 18.11479 7.056672 -6.822995 3.97641 -6.389549 14.900054 10.868926 -4.5193806 4.1203423 10.367066 -11.257592 2.6618989 5.83621 -8.040598 -0.6019424 23.289 -6.465154 -7.974895 5.392814 -17.631361 12.483734 -41.25623 -3.8387506 -13.562432 -2.3066704 -7.6301804 7.557274 2.5377076 15.304547 -10.635446 -13.8942585 4.11287 2.2685277 33.852806 -7.0525174 -11.122631 -7.9863443 4.9578843 -3.8547442 1.9421194 -10.428355 13.879798 5.789018 3.5256047 -7.242412 -9.298237 15.105185 24.793463 7.7495127 3.8851225 2.463266 1.561421 1.467169 16.646156 -26.219387 -16.809006 -12.659484 3.8215816 -16.259655 -5.6959248 -9.737344 12.75467 -2.64076 10.943311 -4.808755 21.338251 -10.468997 -8.817017 2.097987 15.2449665 3.767104 18.898481 22.803902 -4.646583 -14.647701 11.808398 -3.8913631 -6.9149876 -2.4582486 -14.408982 -0.6674527 24.018326 1.6579748 2.7360308 -12.339782 17.048725 5.215131 25.550564 3.9583218 20.790434 -6.132418 10.818196 -21.113207 4.587938 9.461339 8.968054 12.657837	(19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA.
16079005	-1.3115374 9.633888 -3.0618722 -4.769862 -1.7770838 -10.870403 -15.082105 2.3216186 -5.162342 3.8711784 13.012997 -12.489247 0.9167039 18.625933 7.1240597 -2.424444 8.338468 2.1693983 -13.185716 10.1881895 -6.679966 1.6182766 -2.5625362 -9.720194 -3.0513332 -1.8406276 -1.3180631 15.658877 -4.009505 -5.02013 1.5264078 -1.3623704 5.334285 5.9759545 2.8409567 5.0774813 6.0052223 3.541695 0.80812854 -2.0878782 -2.9609752 3.7231736 1.1133319 -6.7256107 -0.084139794 -6.24198 10.922147 -10.2421665 2.0499957 1.0062505 9.121273 -3.1307178 3.1299546 3.724482 -4.2132764 0.39734292 -4.820516 -5.1849647 -8.22751 -3.8370576 -1.8819011 -0.688734 -3.876859 6.2409806 -0.62396866 -0.16287698 -2.0179062 1.5077295 -0.23933366 3.655981 1.7644812 3.204445 -3.6628985 0.005184382 -2.3936994 -2.5731668 -9.102512 14.309925 11.9807825 13.061662 0.036272615 -6.2141423 -0.18291268 4.8821597 -0.36898375 -4.3559027 -1.4789952 -7.0667343 16.381958 -7.3006916 -4.010205 -9.648419 1.2578024 -0.3850539 -0.11369793 4.597778 -2.1834538 -0.77645653 -7.4161263 1.0278703 -1.7198147 -9.779728 -8.860815 -3.669026 3.5512333 3.791788 1.5450494 -9.504187 1.2347089 4.3623176 -3.2152154 -4.40415 -7.1702924 -5.208804 13.416554 -7.0348797 1.9842999 4.9234776 4.8604555 8.464773 4.762149 -2.1397398 -5.0898266 1.9044733 12.572737 -11.969228 11.181112 8.8422575 -2.9429314 4.184142 6.2225075 0.44888 -14.685537 3.2020347 13.188489 5.2626877 -0.8499329 -5.4345064 3.4062748 10.44837 -3.9915185 -0.2974561 0.43623674 6.4854674 11.442721 -10.132802 -5.4772224 3.8099813 -8.143535 3.188495 11.08386 -7.3877397 -17.86986 3.270395 -4.0141606 0.22637029 4.0605183 1.0204804 4.7972493 -11.32909 -5.3844686 0.021964468 -7.951601 -5.002296 7.999016 -7.704395 13.586646 7.727585 -3.1525974 -4.877315 -2.0306122 -0.8404929 9.702749 -1.7556275 5.1181946 -3.7657063 2.3758729 2.0974371 -8.068229 1.1288079 11.072027 -1.5031711 -7.113468 -4.474249 8.442351 -3.515213 -9.981475 5.619351 -3.8654726 2.4773583 11.335633 -4.312274 2.5181136 -3.96096 -6.6279974 -0.61184955 4.691407 -5.0892005 0.6327119 0.37012184 8.904379 -9.358111 3.4294207 2.6277158 2.1080058 4.5639577 1.6889138 -4.261877 9.285636 5.3530316 -1.7214746 10.149337 4.054854 4.0205765 8.392645 2.341013 0.72128063 3.4649708 -4.364429 -2.144374 7.8382077 -14.540515 -9.389733 -5.6936884 -9.415268 -0.3531102 9.863253 -6.182306 1.2373735 -5.4557695 2.2030032 12.048549 2.9059615 -4.8110127 -1.1595676 1.4152493 -4.1971817 0.82777154 0.25445384 -1.280179 -1.1584831 -11.516792 -7.9940977 -0.6276736 -1.5799651 -2.1565778 5.0646853 1.4335178 -7.047212 1.6158683 3.5797696 9.076557 11.210414 -1.8837553 -6.7764087 -0.7274376 5.8829536 -7.1944413 1.3199546 -10.54425 -3.208393 -6.0307364 -9.627888 5.8778186 -11.754815 -0.5442013 -4.4390745 2.0270479 0.37058458 6.8967195 2.7623148 -5.1209235 3.0884256 12.999976 14.242306 -7.0744634 4.483206 6.7235827 -2.7895384 -3.5405052 -15.103313 -6.5997496 -10.559401 9.098265 5.1653657 -4.977491 6.634362 -1.3887973 4.5842576 -1.9998116 1.5970739 2.161585 10.9362545 -5.68904 3.659754 -6.3849196 -0.35253674 0.68095815 0.92068803 7.706738	SIS3 is a hydrochloride resulting from the reaction of SIS3 free base with 1 mol eq. of hydrogen chloride. It has a role as a Smad3 inhibitor. It contains a SIS3 free base(1+).
53239738	2.756745 22.812473 4.1633425 -40.308968 0.6146378 -42.957123 -4.8965898 20.48462 -12.7666235 7.5841384 14.60744 -32.683758 -4.656294 -15.311381 -10.344391 -20.455803 5.510957 -6.0662704 -36.467968 23.670872 -35.65629 -30.132088 -25.913013 -36.680813 -19.468645 16.780504 27.680817 24.902988 -17.092289 -33.168922 4.890863 -15.842384 1.64041 36.85103 25.779491 18.10187 -5.849254 28.259216 0.1723596 40.15683 -21.077927 -4.735412 -2.5292165 -0.22283733 -44.88867 -1.4381481 -0.8476216 14.368924 -13.675931 37.09095 27.08974 11.153692 7.8730655 18.342657 28.130363 -3.197205 23.07172 13.583805 -4.4467845 -14.083781 2.7772684 -21.480288 30.875765 21.961132 -22.970175 16.623999 22.607618 13.715283 4.1521654 0.5142039 3.3175023 27.548607 -35.200993 5.621467 -15.963483 -7.0306845 -26.233904 7.6299825 6.920383 29.39051 -44.750916 -27.91209 -18.673119 32.336384 29.157139 -22.840168 5.0883865 20.474842 37.793175 -5.8712487 -3.6234446 3.265126 -6.914141 26.203379 -6.088934 6.7071767 4.4737577 -6.54541 -15.602378 12.178663 16.140627 7.560122 -29.144953 -17.009153 4.7598286 -9.417233 -20.077896 -3.2607276 -6.1243243 36.44022 -33.061047 -12.289585 -20.21093 9.723845 18.452328 -20.037233 2.9898083 23.454197 14.192511 32.842457 19.627842 0.91342634 -26.205038 -4.512863 19.543331 -43.64501 52.79839 46.18865 -10.723675 22.98444 44.60985 5.431538 -34.044933 40.909897 39.026512 -10.168384 -5.10128 -1.4075489 63.340797 7.395565 -8.243289 -15.30388 14.275301 33.147163 42.29736 -47.62732 -15.498104 37.413704 -35.179157 1.7532845 13.294122 0.7942982 -18.717205 14.119177 -5.9838924 -0.7873485 41.04741 23.92626 43.115547 -17.559906 -54.65012 -0.28387025 -27.174725 -30.07506 8.144286 -33.482002 59.109234 20.968626 -27.884491 1.7185221 -11.88891 24.739601 14.665386 3.2140176 -4.282694 -16.513992 47.67065 49.600677 -49.75486 -51.558437 23.51575 -5.0280747 -24.70581 21.757992 28.636497 14.69212 -3.96948 0.71577567 15.425762 29.675035 37.311802 33.580635 11.252155 -18.687357 -15.412579 8.500098 16.130335 18.038715 10.712403 -3.4377143 -18.343138 -14.470845 14.232886 32.58602 -1.6604974 -10.330634 20.576696 19.87346 14.600666 27.718716 9.137952 -3.1170735 -1.9822538 -13.25812 10.983027 18.823565 -34.026077 -11.021876 15.972561 2.9020498 7.197964 16.006357 -21.788548 14.7242775 -38.852562 -2.9476485 -17.43442 14.534025 -30.602745 24.926773 -4.914045 2.1437547 -35.99561 -13.397039 14.1893635 16.47519 29.923687 1.5068038 -10.732168 1.3006165 12.198745 1.4879318 -8.825174 -4.602762 13.330532 -15.301852 -0.5283366 -5.8955717 -23.167936 10.497989 42.738853 14.129728 -2.7978733 18.704771 -11.715953 7.0025506 36.039997 -23.707195 5.2293344 -7.5569973 2.0838053 -29.3205 -6.0724955 0.957245 8.309109 0.373069 15.689762 17.180355 36.87622 -17.19162 -11.902017 2.9605005 14.046728 19.426207 40.607635 -0.72816926 -13.064418 -7.238515 -11.651513 -4.445482 -26.613125 0.52454257 0.25708634 5.779003 33.455013 -7.6477604 -5.043926 0.42645377 24.208458 -8.296687 46.881935 -11.976138 36.05261 -12.686855 -7.202882 -44.710495 7.1467443 -2.6678977 22.44172 20.670961	Gly-Hle-Ala-Gly-Cha-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
19004	5.506924 8.746607 -1.1832082 -3.6551595 -2.0921926 -5.5524235 -9.430517 1.6630402 -5.6866794 6.841974 5.6349206 -1.8897434 1.6818696 7.0882163 1.8862453 0.2872618 7.399714 0.8414096 -6.429872 6.4924154 -5.1918144 0.21524277 -2.7863262 -7.673159 -4.16324 -1.950043 -1.6081544 13.078143 -2.3724198 -4.1375413 -1.7728719 0.045232624 0.74759865 3.4293122 2.734892 0.7378522 5.4892535 3.8451328 -0.65893316 -0.27494684 -6.782817 4.8279715 8.383899 -0.641616 -4.3358803 -5.9776707 9.234976 -6.192203 -2.3195305 -0.38207686 8.078541 -1.5332323 4.2398396 -1.5611124 -1.2228585 1.4583951 -2.3829184 -0.9031539 -5.473239 0.5909915 3.180234 -2.9740376 -1.0696303 9.3327 -0.15246616 4.4244666 -2.8811693 -2.5926743 1.0301385 1.7555913 -3.7233734 6.0599165 -2.9444358 2.1339073 0.6375049 -1.2552009 -5.587725 8.54004 5.45433 5.01264 0.91038525 -2.121472 3.2520266 2.7509127 -2.9816988 -5.7066813 4.984982 -4.2945504 13.47149 -2.2101858 -0.5929857 -9.034598 -1.9823009 3.9398823 -2.129691 2.2734067 -0.1995959 -1.1290715 -5.790581 -0.384828 -0.88295704 -4.04501 -5.472041 -1.9824632 1.910176 3.5323095 -3.7249882 -7.0183964 0.6289325 5.7927914 -3.1914284 -3.083698 -2.1002579 -2.0402565 5.8118086 -3.59311 0.96196735 2.6270282 2.3830547 3.8396778 -0.49197322 -1.5557157 -4.3389196 -2.7722995 8.503915 -10.687019 6.8993907 5.467506 1.2233392 5.4197254 4.5222154 -1.2517874 -10.248178 4.078906 6.1783524 4.390671 0.38061467 -3.0021162 -0.6788696 2.9298418 -3.9109807 2.243051 1.5595349 3.3872716 9.226576 -7.0938954 -2.0858054 5.2546554 -6.403063 4.0995293 7.277056 -7.5829673 -8.999638 1.9847448 0.018597813 1.0753005 0.636917 1.9747958 4.337251 -6.7534685 -3.9618154 -0.3112288 -8.0888815 -2.868586 -3.559687 -2.3613114 13.981572 5.252777 -4.1583896 -4.021584 -0.00010852516 -0.8376382 6.5910935 3.0899732 3.4016414 -3.8605618 3.0957613 3.4622755 -7.9080825 1.6146272 7.1010776 2.7465596 -6.0469804 -2.460889 4.241565 1.1137383 -6.4325643 2.2094934 -2.763178 1.9362411 10.11291 0.23354557 2.447395 -4.368015 -3.2795455 -1.09452 5.1018524 -0.09532868 -0.3375285 3.5755892 2.6939912 -9.443291 5.4064703 5.8915787 4.042234 3.0665755 2.3147845 -1.4967078 5.8109775 7.871834 0.529905 3.57919 -0.74900925 1.290939 3.1212702 3.8560936 -3.6113858 -0.35760048 1.3361695 -1.066689 6.87385 -9.183918 -5.7380757 -3.9405286 -7.1216683 -4.379482 3.5769122 -0.7383986 2.143718 -0.026653133 4.975321 8.793689 6.104188 -0.5882363 -0.85569584 3.9418428 -1.3303928 1.9436582 -0.38786477 -1.9573884 -1.6170806 -6.6922116 -4.0321774 0.81258047 -4.822728 -2.0249183 3.3369954 1.3379601 -6.83405 -0.27997363 1.8165677 9.99087 5.906947 -2.6100051 -4.2883015 4.615724 5.21524 -6.603415 0.0029471442 -3.948817 -4.9743905 2.3771663 -6.2493644 -1.1457936 -6.6048493 -4.8568597 -4.590095 -1.2047439 3.2014203 5.678158 0.6653302 -3.1763034 3.474768 9.167612 11.686544 -8.262011 -1.3657432 1.3560174 -4.6179414 -4.2237225 -10.345223 -9.52666 -9.38353 4.543284 0.6774579 -4.850165 3.4820337 -5.5974507 2.8853788 -0.23127463 3.0203395 1.285804 10.4465275 -2.1389532 3.0750923 -9.865228 0.22574195 0.9571725 0.80373824 5.489728	Clidinium bromide is the bromide salt of clinidium. It is used for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has a role as a parasympatholytic, an antispasmodic drug and an anti-arrhythmia drug. It is a quaternary ammonium salt and an organic bromide salt. It contains a clidinium. It derives from a benzilic acid and a 3-quinuclidinol.
15871785	-1.971435 5.4748454 -2.4234712 -3.0613885 1.1139659 -7.558055 -6.0143886 3.8180757 -4.762869 3.0427198 4.3177443 -5.609637 0.56462646 3.8878782 3.1187222 -3.122203 3.45791 1.214871 -6.880929 4.852713 -4.682485 -1.2006899 -1.6881473 -7.7880163 -0.030693099 1.0582762 1.3568493 7.276028 -2.7392445 -6.5516853 -1.9894464 -3.15092 2.6562653 4.852021 -0.22965902 4.1418533 2.864136 3.7973819 -0.87881446 3.5085766 -4.030517 2.4612088 3.7057276 -2.513216 -4.4266915 -2.7039404 5.2325554 -2.349924 0.012841966 1.1876197 5.7618775 -0.2999886 3.2998722 2.8026783 -1.8789946 -1.3695358 -1.5535387 -2.9885342 -4.409803 -1.6812439 -0.06577355 0.7563928 -0.12730467 2.596262 -2.0009701 1.4954865 -0.69062704 1.7918701 -1.4421318 2.48198 0.9604125 3.8069577 -2.5939524 0.81188476 -1.2598256 -3.833809 -5.2148366 4.644206 5.396129 6.5666976 1.5520163 -4.3932447 -0.25986597 3.7148204 -0.9741723 -2.817826 0.58474624 -2.0160716 7.304438 -2.324721 -1.3087896 -3.5404506 0.4566062 3.329646 -0.015825145 1.7154429 -0.8224042 -0.48300147 -5.5981774 0.19310129 -2.0073817 -3.0109465 -5.3650856 -1.0311877 1.6171815 1.3019941 -0.8709836 -4.66465 0.33444306 4.412866 -2.2620456 -4.148595 -5.0862293 -3.6954517 5.149175 -4.482126 2.9828205 3.597152 -0.0013656169 6.1933475 1.2818485 -0.8165412 -3.9553237 0.10804771 7.4372883 -7.6774 5.958265 5.2728877 0.7433622 3.058065 5.7931376 -0.4354738 -7.478427 3.1665006 6.559724 3.5667772 -1.5917288 -3.4459753 4.2230473 4.8764825 -2.0191908 -0.014803469 1.8064536 4.47364 10.480614 -7.383284 -2.881225 3.2410061 -6.514106 2.4354224 8.663061 -6.02067 -9.873774 1.5421921 -2.1593578 -1.113033 4.4382706 1.5941552 3.712265 -6.992419 -5.204742 -0.33526027 -6.3593807 -3.5131135 3.2491627 -3.5573773 11.125725 4.8516035 -5.806669 -3.435716 -1.565801 -0.8261858 6.6704154 1.0263475 3.2158582 -4.672098 5.5677752 4.296472 -8.013624 -1.4701473 8.452767 -0.24571013 -5.5155973 -0.8104818 4.9424396 0.32324895 -7.335056 3.438427 -2.6363673 2.3597596 8.58417 -0.7268879 0.042708367 -2.0993912 -5.3709683 -1.2196643 4.365611 0.5246955 0.716225 0.9203346 1.4608955 -8.923998 1.2570951 3.7616494 -0.35396641 0.07211524 2.39279 -1.11546 5.469552 3.8233418 0.12645943 6.720381 1.7918438 0.21470718 5.6446714 1.7858211 -4.6132445 -0.32675976 -0.7682067 -2.5130382 3.6405394 -5.416319 -6.6479006 -2.3733428 -7.87054 0.45854664 3.8237853 0.009808898 -0.49853268 -1.5244979 2.6640182 7.1155148 -0.13884711 -2.8227324 -1.1530951 1.2434323 -0.6678868 0.18417488 -0.792887 -0.9720728 0.8445611 -5.1143494 -4.9936 1.5334791 -1.4290469 -4.1528983 4.7578015 -0.25465766 -5.439783 2.1161215 6.1413245 7.6837864 2.6961255 -1.2576613 -3.780573 -0.27313164 6.2928214 -3.8758972 -0.9135103 -6.902271 0.5754742 -5.009225 -6.2429533 1.1996574 -5.754257 -1.1831897 -1.1584235 1.6726936 2.2654831 1.775548 0.6002885 -2.6114142 3.793257 9.485779 9.052795 -3.9404218 0.88781047 4.448376 -2.394598 -2.3345284 -8.872793 -3.969966 -3.1751971 4.9251704 4.304056 -2.3400028 3.314431 -0.885089 4.9549117 -0.75401866 4.532558 0.834227 8.05123 -2.1062183 2.111187 -4.8991303 2.3567061 0.45113802 3.5954452 4.7949233	N-[(10-methyl-9,10-dihydroacridin-9-yl)carbonyl]-beta-alanine is a beta-alanine derivative obtained by formal condensation of the carboxy group of (10-methyl-9,10-dihydroacridin-9-yl)carboxylic acid with the amino group of beta-alanine. It has a role as a hapten. It is a member of acridines and a beta-alanine derivative.
4628	-1.1707348 2.5365386 -3.1333969 -1.3285356 -0.5294832 -5.456906 -5.7704325 3.4379609 1.3679061 -0.01488141 4.42677 -7.844522 -1.2982644 8.866248 2.8364556 -1.045327 4.759258 1.4215019 -9.012965 4.869273 -2.3577743 -4.9004397 -2.8692496 -4.23417 0.11103666 -1.3341082 -1.8214824 6.4842668 -1.4941992 -4.4603415 2.028274 -2.9170537 3.613475 3.8347874 1.3135834 3.458037 1.079751 4.132045 -0.94632035 -1.45688 -2.6595583 2.5238695 1.2267176 -3.6138833 0.17989172 -1.1942781 5.1403155 -2.964118 0.8862763 2.368938 5.269226 -1.8626801 3.5230062 5.13422 -1.3225291 -0.6724002 -4.2412252 -3.9105396 -2.7567859 -1.8875391 0.7792449 -3.5203419 -1.8018922 3.9070654 -1.9757037 0.062322512 2.2718046 1.78603 -0.0430353 2.3759959 1.5780791 -2.563586 -0.52709806 -0.63410497 -1.4648138 -1.9456989 -4.3595033 7.897951 7.4113736 4.5831814 0.07846755 -3.4813926 1.491439 3.297333 0.12852639 -1.7894789 0.537333 -1.6486607 8.869793 -4.2736325 -2.1802518 -2.253988 -0.38036564 -0.8109856 -1.3299501 2.0228705 1.3451848 -0.669446 -3.316695 0.48670048 -1.5671709 -4.9900513 -6.2655396 -2.0798733 3.2516088 1.4110383 1.2709264 -2.733407 0.55052817 2.9002073 -1.1327174 -0.25686044 -2.5426598 -0.0610203 5.9318867 -2.876863 -0.22046958 1.8098856 4.457854 6.3523927 3.496391 -0.7528549 -3.5750809 0.29645917 5.284625 -5.7826295 6.5575995 6.420045 -1.1724497 2.3359127 3.5874982 1.3734448 -7.9805803 2.9037638 9.574749 4.4425163 1.202247 -2.1405115 4.1777086 7.7121673 -0.9173926 -0.66575646 -1.4524829 3.1985805 6.536536 -5.8022327 -2.178122 2.2420838 -4.509856 -0.1793444 3.7985902 -1.4580818 -9.556948 1.3478006 -0.9291293 0.47293597 5.681036 0.34043998 2.3610356 -4.9632273 -4.3899655 -1.2260036 -4.2089624 -2.9402454 5.120765 -5.3460417 8.404123 3.3370957 -3.5523214 -2.8676639 1.10394 1.3089772 6.5453424 -1.2519342 0.29560095 0.22149107 3.656964 3.467462 -2.0867991 2.4177248 2.6068323 -1.0016795 -5.5813637 -1.513646 3.5560267 -0.33501178 -3.662374 3.169756 0.19920488 1.5588969 4.9678106 -1.936312 -0.13310136 0.93065816 -3.49321 -1.4417659 2.6301973 -1.2964387 -1.0400208 -0.19555637 0.81824684 -3.860302 -0.35362184 2.9256506 -0.49516818 1.3698275 1.8408011 -3.3889697 3.5551362 2.208423 0.07462011 3.0327098 1.9053857 -0.025393598 5.096749 1.5004392 -1.051986 0.8031199 -2.9351952 -2.1488657 2.2896976 -4.2801547 -7.3448706 -2.3711154 -5.4999723 -1.4801816 2.8604646 -1.9530059 1.4897232 -3.6088006 2.6336212 5.03766 2.1446624 -1.1322781 -1.2545002 0.6895855 -0.8391749 2.4906538 -1.5227458 -1.7087562 0.5104102 -7.343726 -6.6056266 1.7277805 1.2743478 -2.9067974 5.1388 2.1160152 -6.006169 -0.27762625 4.9087744 5.008517 4.7843294 0.18824846 -4.9445515 -0.8415737 3.4611468 -4.4760156 0.4923106 -7.0341177 -0.13252564 -4.585802 -4.151176 3.2431576 -5.956401 -0.30550903 -1.4932411 -0.07489358 0.79862666 2.8357027 3.4845705 -3.285783 1.6587126 7.4593506 8.380895 -2.455582 1.5971828 2.0197742 -2.1094959 -1.6352779 -7.270143 -2.2476656 -3.0184913 5.323177 3.6320345 -3.4312253 1.1321001 -1.2682128 3.7074847 1.0199383 2.569029 -0.07894008 7.105369 -3.9462128 2.56973 -5.9699626 0.6074591 -1.239203 1.5865519 4.9168825	Oxolinic acid is a quinolinemonocarboxylic acid having the carboxy group at position 7 as well as oxo and ethyl groups at positions 4 and 1 respectively and a dioxolo ring fused at the 5- and 6-positions. A synthetic antibiotic, it is used in veterinary medicine for the treatment of bacterial infections in cattle, pigs and poultry. It has a role as an antiinfective agent, an antibacterial drug, an enzyme inhibitor, an antimicrobial agent and an antifungal agent. It is a quinolinemonocarboxylic acid, an organic heterotricyclic compound, an aromatic carboxylic acid, an oxacycle and a quinolone antibiotic. It is a conjugate acid of an oxolinate.
45266583	6.5108075 21.284796 4.7630377 -7.8912306 7.3011794 -25.748182 -7.813113 15.916834 4.468361 12.403108 18.061382 -13.641839 -1.7228748 9.676451 6.9058323 -9.779268 5.7685137 -0.859812 -32.4519 13.565846 -22.648153 -17.676748 -17.41774 -16.932774 -15.085965 6.006435 2.7945228 17.687372 -7.844909 -16.00657 -2.612665 -2.8565202 5.038389 15.879213 16.559612 9.684592 6.2426357 16.590183 0.4303173 4.3145256 -14.988245 1.2806478 -2.34366 -9.504489 -15.73442 -0.113869786 11.99473 -3.466814 -5.1133657 7.0124874 23.648066 -1.4031049 14.537879 10.021747 17.496962 -4.423763 0.70479786 -4.9519854 -11.655374 -10.279944 5.5597906 -8.892723 8.248767 10.798008 -4.2237782 0.5766101 7.3101287 2.0949056 3.5124454 3.4668372 0.85675275 9.287265 -17.653927 6.6293974 -2.6918917 1.4483099 -18.85658 7.0089993 8.467761 8.330292 -5.9724765 -12.548006 -1.1715653 4.7583046 1.2190785 -3.1281762 12.140061 8.403359 15.960363 -7.410506 -4.857586 -4.4456096 5.092703 4.70512 -7.2619886 1.3581475 14.008336 -1.813389 0.9591538 2.1805534 7.7773457 6.889672 -11.630144 -2.3169122 -0.0522781 -3.8050194 0.5652717 -4.371256 7.487911 21.031263 -18.002932 -8.164888 -11.530187 -3.3517396 17.510958 -1.2581564 0.14410922 0.025578767 12.276408 12.45141 17.208529 -5.696957 -25.470434 -1.6945269 13.284779 -21.877016 27.977602 15.75682 -1.092277 19.404846 12.815874 0.9982654 -19.469595 19.005646 24.65805 4.2292957 6.0970526 -2.5452769 23.847168 16.109238 0.33802414 -6.605454 4.2785506 16.014864 28.151834 -22.462954 -4.211104 25.578135 -22.709396 3.0384772 17.958387 -0.5544009 -23.852524 1.0038271 -4.6362686 4.0492034 18.603085 17.449509 18.716713 -12.5730715 -11.167316 1.2778078 -21.02076 -10.62384 9.9080305 -14.038102 30.21728 11.706104 -19.483624 -3.2447214 5.782815 9.150601 13.592334 -8.020286 3.776926 -8.896313 22.236185 7.5475726 0.5819864 -4.276677 5.1616 -0.4028497 -8.226831 -4.076817 11.869591 0.41953757 -5.941816 -1.926592 1.5670853 -1.865473 17.84466 9.655531 1.983572 -3.5734997 -10.485634 2.9111822 3.8188145 -5.444494 -4.5838356 -3.2766514 -7.9943304 -15.504684 11.118371 17.842196 2.8894513 5.7997518 3.191837 -3.4268208 15.791913 14.258462 1.125311 6.20471 0.518247 5.4866204 1.3829101 11.420993 -5.1188593 8.304514 11.020846 -0.71981907 0.16986777 -13.218897 -11.347926 4.9488363 -15.99971 -10.319268 -0.22542767 -2.6548 3.0157602 -4.4754953 -0.55636954 16.81351 -3.914682 -6.652432 0.49994126 2.107582 15.934715 -4.301399 -0.746527 -3.5180917 8.0963335 -2.0450711 -2.6972601 -5.6034207 10.320074 -3.116037 5.868878 -4.87732 -5.10686 -0.8569725 13.57717 10.184085 7.9550033 -1.9326265 -5.587865 8.158461 5.3810444 -18.544065 -3.007227 -6.2606707 -2.1345296 -7.0883207 -4.3412313 -0.9837902 3.0749853 -5.4089017 3.9154084 5.3245296 8.932324 -3.908111 1.6203784 5.802301 14.511002 2.3440056 26.316929 0.16811728 1.5422953 -9.833738 -1.2715983 4.570306 0.26931024 -10.840812 -10.19348 3.486847 12.385978 -9.48757 1.4117529 -7.9046197 7.824726 -6.5012064 16.50614 1.9565609 15.428656 -7.932123 5.1641965 -15.72657 -2.929631 10.046375 5.817063 8.166233	4-chlorobenzoyl-CoA(4-) is tetraanion of 4-chlorobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 4-chlorobenzoyl-CoA.
6914	-1.9589629 1.803378 -2.5496175 -1.4599223 1.6034422 -2.5622716 -5.5175967 -0.4879794 -0.12856975 -2.549865 4.355039 -2.9848795 -0.82570285 2.8116765 1.5910544 2.1208389 1.8754647 -0.3261342 -8.221834 2.9134026 -3.4462051 -3.3474126 2.237488 -2.4554646 0.92925364 0.28399184 -1.4754449 3.949132 0.7926057 -1.7689546 -1.8876815 -2.6180766 5.13415 4.1941304 -0.6753883 4.27585 1.4447443 0.47448647 1.2648273 -1.5241004 -2.5007124 -2.2905815 0.44944096 -5.012268 -0.11458363 -1.7565889 4.4506497 -5.3036046 0.1056744 2.8675404 2.092848 0.87406933 5.073782 1.9574375 1.1847495 4.079096 -4.522772 -1.3209563 -3.7166727 -0.6961299 -0.3173886 0.69552726 0.73883206 2.6963034 -0.82404083 0.28698117 1.7111742 3.4239557 -1.8226671 2.867146 2.2508695 3.1720657 0.88419163 -1.5268162 -1.5883958 -1.2234459 0.28657618 3.4272592 6.0983176 4.407395 1.8273053 -2.367928 -0.7701333 -1.43185 -0.3916282 -0.6768973 -1.0480345 0.8853982 5.47773 0.08685115 -0.38614103 -3.492194 0.22121894 1.9284878 0.54271823 2.7239687 -2.4382563 2.406491 -4.4907165 0.5950598 2.3812373 -2.2731998 -4.7623763 -1.6526808 1.654885 0.48213762 -0.5906665 -0.1169423 0.62265944 -0.018645287 -1.2940749 -3.7027965 -0.9616438 -2.0166607 1.7317046 -1.8140032 1.1602527 0.8964842 -1.5278096 2.103119 2.0864077 -4.123558 -2.8134282 -1.6011995 2.2821333 -1.038259 2.0111432 0.71838516 -0.76885164 0.19382113 0.88662785 -1.7460043 -5.194892 3.2658048 4.7789865 3.1110837 -0.25731277 -1.489461 2.2240272 2.10053 0.21835637 -0.739038 -0.32721037 -0.46840593 2.9658787 -6.0242095 -2.4886377 2.0858405 -4.013449 -0.718309 3.5061526 -1.3528992 -4.70803 0.42968625 1.1785674 0.7528875 4.955285 -1.0551419 -3.3054457 -2.794676 0.40903893 -0.7276699 -3.0786629 -1.0461068 1.8206035 -3.5581946 7.7771783 2.539623 -2.1325393 -1.7192136 -2.1987877 -0.074349985 4.688685 -2.7488525 2.3417344 -2.699142 1.4227332 -2.9528408 -2.2418566 0.9160153 1.9947718 1.0222117 -3.1347702 -2.3226693 3.8374152 0.30490527 -4.430449 2.468557 -1.0931975 -0.040103257 5.294498 0.8259408 -0.34160882 -0.6567725 -3.4896073 -1.3685379 1.9177995 -3.6653726 -1.5826216 -2.108719 3.0089695 -5.1380634 3.1923969 0.52507335 0.08253944 -0.064111285 -2.0434256 -0.9292499 2.047598 -0.7541734 -3.7753832 4.77657 2.115149 0.15431395 3.1013162 -0.5403324 -1.7727603 -0.26314017 -2.5576062 -0.13282701 3.5585682 -5.6112876 -2.6484826 -0.8248514 -0.9473266 -0.5341172 2.6891682 -6.431168 2.0665407 -2.8258846 3.8279972 4.323251 2.4152558 0.53270864 -1.5939429 0.90396243 0.63453525 0.78343916 -1.3861871 2.538097 -0.29432875 -4.4192367 -0.66505027 3.2249165 -1.7360218 -0.60332906 3.6811516 0.93240356 -2.8553793 -0.4391679 0.3215401 2.7008622 1.9464784 -1.8003284 -3.285544 -2.4618757 2.4141414 -0.16999558 1.5454761 -2.8652658 0.24291304 0.010543436 -1.656374 3.2063496 -4.2557487 -1.3737104 -0.9860125 0.5620747 0.7337833 2.411505 2.2459936 -3.227606 0.56965125 5.280549 5.7877383 -3.905071 1.6649035 4.3016 -1.9975128 -0.30285665 -5.9237814 -3.3924532 -2.4286387 2.9643874 1.1405194 0.7106882 2.2629323 -1.3322799 1.4501894 -1.5847489 0.5294526 2.8848972 0.84129006 -3.4923587 3.6726615 0.40997505 1.5642593 2.8297257 -0.09398554 0.38034624	2,4,6-trichlorophenol is a trichlorophenol with phenolic substituents on positions 2, 4 and 6. It has a role as a carcinogenic agent. It is a conjugate acid of a 2,4,6-trichlorophenolate.
122391326	0.47012222 6.0978518 3.8727593 -10.332778 0.8108869 -10.76136 -2.871473 6.6788735 -7.641767 5.5189433 8.330196 -6.6745634 3.2191112 -4.877276 0.0061114132 -8.145335 -2.4163473 0.46845403 -7.357743 5.7779717 -12.149068 -7.738423 -7.611087 -13.3644285 -1.5284631 6.8683753 7.450007 6.0256352 -4.7834673 -10.915686 -4.876713 -7.9632673 -0.21106435 8.157394 3.0843735 6.056868 1.1928434 8.845159 1.4952828 11.735794 -6.271563 -4.908485 2.1340184 0.1258797 -10.6918545 0.4553277 3.8982291 -0.30425727 -6.4120984 6.063348 12.086 2.2248192 4.4517756 6.638469 5.1501718 -2.9624755 5.1233096 -2.0519273 -3.5045555 -0.70868415 0.66258925 -2.9535701 4.476451 5.1024146 -3.545539 4.801342 1.7360892 -0.5004372 0.60651374 0.8090844 1.2810831 6.5011263 -8.388081 0.69928855 -6.0431023 -0.82443655 -6.250568 -1.1778088 0.26220477 7.02385 -6.2271504 -7.5160995 -2.1048172 4.630002 3.1914337 -4.403295 0.56911236 4.574015 3.6266866 1.5862963 -0.7796099 1.618311 -0.7891315 5.588915 -2.5168433 0.28007737 1.4034882 -2.7827728 -5.8014603 1.2970561 1.4850166 3.1695566 -5.416831 -4.518119 -1.5434692 -1.9190834 -0.5676981 -4.476225 0.12603676 8.207787 -7.0200586 -5.822019 -8.824691 1.2966306 3.3776124 -3.29305 4.2156734 2.5040524 1.5816475 7.6534123 6.3305445 -2.6283703 -6.118545 -2.6447508 6.082969 -9.941174 10.142547 10.484639 0.79366344 3.9196045 12.853991 -0.93895674 -7.6299253 7.0441194 6.072673 -0.7614594 -2.7436867 -4.6421013 12.733181 1.2090776 -1.1075087 -1.55711 4.196224 10.704152 12.980122 -10.783543 0.08977251 6.134232 -6.8230343 2.997197 6.54096 -1.8599162 -8.568278 0.93242437 -2.0082297 -1.1347389 7.660494 4.0153832 7.208259 -6.3450584 -12.109115 1.0533613 -4.936476 -7.731037 5.986389 -9.580922 11.557656 5.8647237 -9.18236 1.9412795 -2.7235024 2.952991 3.3553092 0.71711695 3.1690574 -5.026515 13.039075 6.8250318 -10.568827 -12.331003 12.840453 -0.53848135 -6.235067 4.2766676 6.0016656 3.3622046 -7.493071 2.338568 2.0704253 6.1707287 10.568736 8.384421 -0.95182955 -4.824346 -8.970006 0.78361607 3.709896 4.691603 2.909721 -2.2117856 -7.351461 -8.0372925 3.8365242 7.656856 -2.52057 -3.4388747 5.4685297 2.239882 6.4641776 6.162001 -1.6400094 3.7754629 2.8061364 -1.689539 6.468115 2.7723658 -11.595181 -0.3521896 3.4238324 0.59828174 2.8192394 2.4742467 -7.0145082 2.5467348 -13.526587 1.3609779 2.1427953 1.9454973 -6.0150056 2.4131644 -0.35131902 6.7725205 -7.4474053 -5.546298 3.2320137 1.1879122 4.9159374 -1.1203852 1.160735 2.54782 7.867182 -0.93638325 -3.0412953 -3.2340329 2.1306295 -6.0598235 1.672322 -1.0833665 -8.408971 4.986708 10.458789 6.265729 2.7803242 2.583585 -5.262198 -0.019616112 10.588295 -7.6120896 2.0959487 -5.8756156 3.1125085 -7.756094 -3.4913328 -0.69205153 -0.534598 1.4710219 4.0352073 4.24242 10.697053 -1.7936455 -3.0133178 1.0788476 8.950544 10.405604 11.653491 -4.807803 1.6867131 2.0520604 -3.5838661 -3.3963284 -6.4839125 -3.213295 -5.4978933 2.3716533 10.226925 0.6931527 3.1475782 0.7635312 6.421968 -2.2518697 14.865495 0.8032237 6.720833 -3.4416535 0.47469148 -8.57707 2.337631 1.4681107 8.342699 3.788577	S-[(2-phenylethyl)carbamothioyl]glutathione(1-) is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-[(2-phenylethyl)carbamothioyl]glutathione; major species at pH 7.3. It is a conjugate base of a S-[(2-phenylethyl)carbamothioyl]glutathione.
3704751	0.5171617 0.29048914 0.3013337 -0.5344221 1.3450305 -2.5800726 -1.6567061 2.2587848 -1.6098199 2.3379722 4.083605 -3.1609168 -0.7076329 0.72933567 1.0841943 -3.5062928 -1.4596591 -0.22255011 -3.3061697 0.680282 -3.81566 -1.3764604 -0.6247758 -2.8509984 0.07836413 0.39556867 0.61873907 1.5595567 -3.605978 -1.635465 -1.622105 -1.7638361 -1.3752176 2.9105008 0.79167557 1.797336 -1.0833781 3.5261014 -1.300656 0.4977584 -0.9191783 -2.1776912 1.5905908 1.1018022 -3.1486757 0.8021552 1.7135108 -0.73912805 -1.2523042 2.2820315 1.4861209 1.4558545 2.3780928 2.6091363 -1.1026764 0.15425113 -0.6847366 -0.33753774 -1.347554 -1.8182458 0.99989974 -1.140963 0.055970974 0.96147543 -0.30592203 0.34603715 0.4603172 -0.45524555 1.0078163 -0.16504112 1.1049662 -1.7906437 -0.64560515 0.08555354 -0.908021 -1.5263155 -1.3400507 2.8686886 2.1646404 1.8875849 0.5330239 -1.3389534 -1.3545041 2.2406216 -0.1293371 -0.46189222 -1.5829703 1.374273 3.2234902 0.08506167 0.7836793 1.2699797 -1.4339586 0.4009112 -0.43079895 1.1182227 2.986231 -1.0267774 0.23017408 2.469629 -1.7788552 1.4749596 -2.4590843 1.5718026 -1.4980384 1.1587588 -0.42064798 -1.1959528 1.0936097 1.6228933 -4.983593 0.8091707 -0.7178737 -1.9860319 0.89321715 0.9081653 0.27030662 0.7101707 -0.3570187 4.7886434 3.8148832 0.47807267 -2.4624496 -2.1416461 1.2937918 -2.3375423 2.8969955 0.3278963 1.4413991 1.988598 3.0382907 -2.0676942 -0.57852364 1.8317964 0.6771197 -0.7622097 3.432431 -0.5797677 2.7956264 1.3875701 -2.7042751 0.15819791 0.32872894 0.5121912 4.03269 -1.3387253 -2.2738295 3.0163424 -0.28437006 0.030482173 1.2477179 -1.7287161 0.23647541 -1.2313911 -0.36420047 -0.069939636 1.1012409 0.7968482 2.5594664 0.47972614 -1.3627541 0.5436859 -2.8643448 0.04332893 1.9499454 -1.0525784 1.0969678 0.70864004 -2.5998333 0.8588652 2.7301245 2.6501412 0.5842378 0.114427045 -0.77780485 1.0008148 4.0790014 3.3897314 -1.72874 -2.968091 0.28375608 3.4234164 -1.7874191 0.47740006 1.5809857 1.8711174 -0.09722037 0.78396213 1.0924392 1.5421954 1.7444024 4.276184 0.65020025 1.2702503 -1.0103327 -0.97877777 2.0243006 1.4841722 -0.055771444 -0.181504 -1.6437109 -3.3656297 2.468416 3.1196241 0.5588051 0.77462935 -0.20290288 0.24296252 0.78731185 2.5684707 -2.6135213 -0.24166304 -0.05651459 -0.8473966 1.4148445 -0.78503644 -0.64961874 -2.0532744 -0.9261627 -0.8822674 -1.8558534 0.6383753 -2.4189029 1.3221921 -2.2913258 -1.9397405 -0.33055484 0.95795923 -0.104666986 1.0299678 -0.68426424 2.1110852 -0.5711085 0.39152923 0.82855844 0.022121087 2.4235241 -0.14339301 -1.591258 -0.6662928 0.3269285 -0.897564 -0.010478646 -0.18143207 -0.035833925 1.2320147 3.585756 -0.8641799 -1.6982166 0.57363415 0.98910034 1.3500836 0.99064714 0.16346152 -1.6313707 -1.2630731 0.7072718 -1.2471437 -0.98525155 -1.9131649 1.981534 -1.4148183 0.3364857 0.09830746 1.0282692 -0.9997475 0.33501488 0.38777095 1.8090836 1.438672 0.30856904 -1.8632213 0.773471 3.128312 2.355338 0.9719806 0.31308556 -0.73749924 2.6647482 -1.499762 -2.1217089 -0.7994753 -1.6056083 0.95506823 5.252687 -1.2728814 2.0734098 -0.37444764 3.4415467 1.7458471 4.853405 -0.1872173 2.8836982 -0.90463287 0.37326562 -2.2380702 -0.73181516 0.65013087 2.3443003 1.6902264	Butane-1-sulfonate is an alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is butyl. It is a conjugate base of a butane-1-sulfonic acid.
442266	0.22932786 8.802369 -3.8100147 -0.76586807 -4.2255087 -5.469059 -7.0735173 0.9943404 1.9115031 5.887621 2.3845718 -4.9357486 -0.5645816 12.649432 1.4304032 -0.6886132 7.304941 -0.9860297 -11.74926 4.740648 -2.358133 -8.09946 -7.132315 -2.6123385 -4.829362 0.45941406 1.2960292 9.1280775 0.5396751 -2.7297487 1.0916158 -2.5814693 0.96616626 4.5100474 6.6232815 1.705373 0.17986551 2.4228263 -1.7955403 -0.8132449 -3.062672 0.6690514 4.614413 -2.5331256 -0.47526842 -5.573369 1.9766175 -2.4519799 -0.32436955 5.285005 7.372668 -2.3799858 3.2024302 2.0778058 2.0580149 2.1722193 -0.9835819 -0.47975102 -0.64674455 0.3769279 0.8443768 -2.781914 -4.7974896 4.741504 -0.38008916 0.5796772 2.7535634 6.5567784 -0.29290408 -0.96930265 2.1343567 1.6945271 -2.3126886 -0.30338454 2.3852088 -3.2172287 -5.12943 9.494172 5.083024 4.5589647 -2.8529818 -2.659958 2.9147189 3.0719886 0.9516794 -2.365113 4.003077 -2.8163795 8.774759 -5.385584 -0.8496706 0.48889646 0.00052443147 0.46096218 -4.400784 0.863116 3.0266824 1.3808585 -1.6384767 -2.0337725 2.4294415 -6.1014495 -9.350484 -0.91300166 5.3393583 1.8049761 -0.18988286 -0.78009 -0.42252612 0.11413831 -3.0145965 0.3440517 0.23908243 -3.4474397 5.7725086 -4.630264 -2.4058707 -1.9035614 5.597594 3.947523 1.7751029 0.79357237 -4.8978243 -4.413504 3.279683 -6.5208974 6.778976 1.5507804 -3.3836699 4.7534356 3.300099 2.2837088 -6.7799187 0.6830477 11.934236 2.8391974 3.4629326 1.8294536 6.027083 8.855521 -2.3412483 -1.305926 -1.5018125 4.4256783 6.0021443 -3.4706275 -3.3327146 4.276002 -5.906495 -0.31686354 3.2715318 -1.3988929 -11.918928 2.7779608 1.3360286 -1.9393355 8.600315 3.9029903 1.3713354 -5.655536 -4.783793 4.49341 -2.6883054 -3.4103055 -0.6371819 -1.6058564 9.980553 2.932903 -4.542877 -2.9956903 -1.3524265 1.9055862 4.689024 -1.3570843 -1.7934173 -1.8605102 3.1311898 4.609521 0.8769164 5.5666213 -0.8009277 1.1675855 -7.9999523 -3.055847 0.5594299 -3.7710466 -3.7347713 1.6272385 3.4342914 -0.55161047 3.2660756 4.394637 1.673022 0.24692337 -2.9913044 1.8637261 4.171864 -1.9235017 1.6143745 2.5814626 0.6058525 -6.789772 1.8112102 6.4426727 1.4699409 0.7777337 0.81767195 -4.737252 4.4843597 2.8611462 2.8269722 4.122645 1.3554015 -3.0350876 -0.39938352 1.6839474 -0.3793549 -0.7000148 1.1222495 -2.1537185 0.7684437 -5.1666965 -0.8508042 4.571349 -5.0008593 -4.755389 1.3371743 -2.011512 0.08010325 -2.7656703 3.1801882 2.2691736 5.547442 -2.1898458 0.66899353 0.36933753 1.955815 -0.97719085 -0.7832364 -4.7755203 -4.0822525 -5.666141 -6.285182 -0.21003947 2.1946602 -3.021059 1.6725787 0.12403672 -1.349221 -3.846013 4.4880657 4.348111 -3.4333515 2.55121 1.9935179 1.0238976 5.0599165 -4.9183273 -0.977286 0.10255331 -3.7857537 -3.4020998 -1.7828963 -0.40043217 -6.2834883 -0.4118054 3.6482668 -0.41501528 1.3280607 1.9912068 -0.6872152 0.74849313 -1.1426468 5.1758637 4.047843 0.117180735 2.2745326 2.075924 1.5491786 -2.5438724 -9.693821 -2.794515 -1.8782082 2.8378654 3.3381596 -5.588444 -6.0055957 0.030233607 6.047818 2.0129287 -1.6712596 -0.17247193 9.317612 2.0719123 0.5020961 -8.325742 6.1915083 -3.3046045 -0.36479715 6.3955145	Lactucin is an azulenofuran that is 3-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione carrying additional hydroxy, methyl and hydroxymethyl substituents at positions 4, 6 and 9 respectively (the 3aR,4S,9aS,9bR-diastereomer). Found in chicory. It has a role as an antimalarial, a sedative and a plant metabolite. It is a sesquiterpene lactone, an azulenofuran, a cyclic terpene ketone, an enone, a primary alcohol and a secondary alcohol.
91825557	-4.1232543 7.9871492 -2.012558 -1.3496904 -1.0069425 -15.780827 -6.035283 0.3823622 5.132848 5.4420156 4.6198936 -10.374687 -2.4825585 17.043709 8.821061 0.02611506 7.722637 -2.7329433 -22.553919 10.424145 -4.6170325 -13.573952 -5.8339577 -5.8636575 -4.467154 1.0017331 -0.02483473 10.898042 -0.3829137 -4.4451423 1.647819 -2.577868 5.001876 8.446756 9.266934 3.8137 -1.5877609 5.675989 0.40139368 -1.6641606 -6.81475 3.6967611 1.5099783 -4.9146833 1.1541898 -5.413149 5.611426 -2.2212682 0.16170508 15.750639 9.475195 -2.607089 7.746283 2.4223611 5.298549 3.1320205 -7.534602 0.2149338 -3.2884667 -1.9256002 -0.21305014 -6.963341 -4.224286 5.208432 -1.9381113 -2.180504 3.8756886 7.253975 -2.6128285 -0.80886406 3.1538148 1.4283853 -4.594463 3.0499992 0.29050487 -7.512826 -11.789523 15.788374 6.4105515 7.9804854 -1.9677763 -6.5599294 -0.051020652 1.1920196 2.8367856 -2.8017223 5.3915963 -3.0748582 13.413862 -6.435229 -1.0166376 -4.099191 0.5587243 0.27931044 -0.09868477 0.6380764 5.5665092 3.5164676 -4.3361454 -2.837205 3.9474847 -8.10564 -14.304919 -1.889672 10.894633 3.5021107 0.44709647 -3.0448692 1.6592093 -0.70529425 -7.7662826 1.0927999 -0.6496239 -3.2898912 13.502181 -7.343256 -1.2709142 -0.83200765 7.459119 8.398133 7.9806914 0.82641417 -11.264772 -4.6278043 8.881455 -14.671662 11.077762 7.550968 -10.209406 6.3489 3.7904766 3.7063053 -10.8160095 4.22036 19.49242 8.012384 2.4315846 -2.865873 10.17498 13.207477 -6.0624466 -0.43511626 -0.36203292 4.9867015 17.482857 -8.561006 -5.658901 6.3569765 -11.348769 1.6449652 11.535701 -2.654936 -18.695803 5.0571833 -2.8805969 4.563726 15.040771 4.8303566 6.3854976 -8.733115 -9.787454 3.224446 -3.7124395 -3.2396345 8.734996 -3.1793895 22.227905 6.415701 -7.578765 -5.7266593 2.804629 6.839841 9.769225 -3.3014016 0.3022335 -1.209719 7.77723 6.0868573 -3.249072 5.663668 -1.9598963 -0.37935668 -13.971204 -5.583872 3.3095765 -5.585552 -4.165359 -0.19014233 1.9177265 0.53987575 6.029196 1.9876487 2.046165 3.35252 -5.411945 3.7547114 5.821304 -2.5205002 0.5843289 0.22979379 1.7209308 -9.559667 4.029976 9.083663 2.6859345 -0.1460127 -1.6442705 -3.5250187 5.6924176 5.594873 0.627419 6.216824 -1.9577177 -4.5036 -0.2329918 3.8906245 -2.3588424 4.389126 2.1162872 -7.4630547 1.3839825 -10.3020115 -3.4532084 5.3366246 -7.0583563 -8.187934 1.3074089 -2.0428321 3.3760035 -4.185539 5.5661926 8.12786 6.0984664 -2.0853913 -3.4128187 0.17142542 3.0222876 0.10827661 -5.610101 -7.406882 -5.056368 -7.1951156 -6.8702326 0.4603932 5.6650805 -1.859158 2.123293 -3.4473937 -2.6739068 -2.2737837 3.8501065 7.4197903 -2.7165635 5.129461 2.133132 3.673215 3.2673395 -11.975258 -2.4605365 -0.73717624 -5.6916666 -7.20079 -3.9317002 2.480913 -6.831686 -2.2500873 4.9943647 2.108142 3.2452803 4.2841406 2.907458 -1.458307 -1.4122839 8.97054 12.971687 4.845022 4.761488 3.361285 6.8797913 1.3119091 -9.790164 -6.7875285 -2.932612 6.1215625 10.261884 -9.240746 -2.8168633 -1.3666196 11.507484 3.8288236 -0.5236783 -1.3775502 15.401148 -0.5065571 3.4286168 -11.458297 5.512742 -5.3091073 4.192191 7.9867473	Swertiajaponin is a flavone C-glycoside that is isoorientin in which the hydroxy group at position 7 is replaced by a methoxy group. It is a flavone C-glycoside, a trihydroxyflavone and a monomethoxyflavone. It derives from an isoorientin.
441164	0.26087877 2.6732666 0.07831477 -1.3859798 -1.4906042 -3.8715918 -0.8067086 1.0932639 -2.083835 1.6470915 1.1178545 -3.6311395 0.04642933 -1.243967 -0.6356126 -1.179519 0.24836285 -0.20267746 -4.116436 1.8942834 -2.3281188 -3.724473 0.27564204 -3.9330802 -1.5503421 0.30410367 1.6016556 2.835944 -1.6998396 -3.157496 -0.45354837 -2.4379206 -1.2250979 2.8693619 1.92155 2.6462846 -0.66671324 3.1197512 0.27975285 3.7914364 -2.1096952 0.7662064 -0.23755333 -0.25044736 -3.2265286 0.5261028 -0.26651192 1.0614307 -0.7470695 3.034983 2.849643 1.633412 0.83758634 1.7064365 1.5109512 0.15156743 1.1751215 0.48917502 -0.19980621 -1.4288663 0.46088433 -3.715085 1.9474396 3.1099339 -1.2670126 0.95456964 2.278793 0.21981557 0.48503697 0.97238374 1.1215626 2.3481781 -3.1808767 0.461209 -1.0826895 -0.7460154 -1.9291292 0.7069438 0.88185984 1.8215592 -2.6894755 -1.7817924 -0.27923983 2.2790618 2.1936646 -2.9212663 0.22490875 1.1451346 2.676058 0.041181702 0.1179673 0.62958294 0.05520536 1.6818025 -0.2399371 1.48875 0.6640955 -0.9203732 -1.4311681 -0.85535985 1.7900668 -0.49250865 -2.5970783 -2.433661 -0.652248 -0.64452547 -2.1728194 1.2127877 -0.7729012 2.4064507 -0.7527039 -1.5797094 -3.491695 -0.55500555 0.8804976 -0.22776748 0.638915 3.3929226 1.298542 2.0367572 0.90650064 0.30116153 -1.9060102 -1.0379528 0.22791152 -1.5333571 3.6363175 3.9912786 -1.3511329 1.0796638 3.3905783 0.3253511 -3.8591216 2.3592322 2.8820157 -0.76618594 -0.33539578 0.42285278 5.705554 0.38629234 -1.744538 -0.7031734 -1.9991732 2.4311585 4.112439 -4.9058156 -0.727656 1.7812334 -0.53393763 1.4118526 -0.14512752 -0.5607537 -3.8439276 0.5511867 0.60137236 0.6453979 4.162532 2.457688 3.5811353 -1.022095 -4.3394203 0.8245987 -0.5734569 -2.5118668 0.9541863 -1.9829214 5.1359243 2.1184647 -2.7005703 0.86697733 -0.066375956 3.3120065 1.7361209 0.5649058 -0.8979666 0.393174 4.4935684 3.9329963 -2.2464077 -4.5600185 1.4764278 -1.061856 -3.8878772 0.7441864 1.9652271 0.4942505 -3.2122767 0.90854394 1.7355324 1.5435996 2.2390254 3.7021062 1.1443887 -0.30647707 -0.17236327 0.7815726 2.8389325 1.1467198 0.533656 -0.44293514 -2.185051 -0.79075986 0.846567 2.413285 -0.1597853 -1.1691583 1.5794904 0.016920626 2.27243 2.3398795 1.3853734 0.39944136 1.4535422 -0.60392535 1.8926506 0.039707743 -2.544032 -1.9545466 2.398276 -1.1246982 -0.6124968 2.49963 -1.5903088 2.5411494 -5.3839183 0.86237246 -1.4259565 2.7459846 -1.797307 1.6812072 1.0141171 1.9770353 -1.6520145 -1.9947152 1.9838469 0.16841294 2.3949184 -0.8475435 -2.531105 -1.5099579 0.041452065 1.0156728 0.9344952 -0.6262071 2.106401 -1.70257 -0.9728619 -0.3370924 -2.531473 0.12735488 3.2443085 1.4252369 -1.2176422 1.3310304 -1.0543514 -0.7544982 2.4979317 -0.887167 -0.19635946 -0.4042214 0.73291814 -3.269791 -0.20792392 -1.7809794 0.41635048 1.1332443 1.5761883 -0.610552 2.4185972 -1.6022329 0.016242802 -0.1212472 0.2792393 1.2784399 2.3311217 0.59790623 -1.4883773 -1.5751714 0.1025694 -0.7102552 -2.2344759 1.1445841 1.3148018 0.36001456 2.0043476 -0.1259788 0.9476974 0.2613808 1.1114666 -0.25087035 3.6077948 -0.34789455 2.1567974 -2.477545 -0.4833638 -3.7581868 0.25122708 -0.0006519556 1.9002919 2.3002498	4-hydroxy-2-oxohexanoic acid is a hydroxy- and oxo- fatty acid comprising hexanoic acid substituted at C-2 and C-4 with oxo and hydroxy groups respectively. It is a 2-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, an oxo fatty acid and a hydroxy fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 4-hydroxy-2-oxohexanoate.
136351792	4.125823 13.85678 1.8685473 -0.84991264 3.5241668 -15.903775 -1.5000576 10.6691 9.272663 5.1949935 8.738966 -10.252284 -4.7411556 10.944108 2.6880949 -5.8257465 1.8861735 -1.6958246 -21.010317 8.797365 -12.432709 -11.454642 -14.214796 -4.6461167 -11.017652 1.8831675 -2.432847 6.696572 -1.7939423 -9.27693 -0.6120635 -0.46759856 3.8603134 7.020112 14.620622 2.5468483 1.5787165 7.7873235 1.5603656 -2.5302358 -7.7611804 2.3676047 -3.4023247 -4.9670873 -8.000145 2.8464882 5.3328876 0.46689484 -1.3396783 1.7766144 14.50233 -4.990846 7.292603 6.047239 10.845737 -4.7807918 -0.8874322 -3.9893901 -9.4414015 -5.208418 3.1631684 -3.215972 4.3260183 3.9931574 -3.925606 1.8943558 3.4563777 4.032623 2.4244204 -1.6958822 1.85431 3.1567044 -12.641532 1.2116289 -1.9499837 0.11368683 -12.266283 7.5645595 3.7119694 4.164452 -3.8179045 -9.673981 -0.615684 2.5728445 -1.9165329 -0.5101209 10.796373 6.329237 7.0402236 -5.5478015 -3.3164866 -1.9695755 2.3183413 -1.0055975 -7.172205 1.188463 10.211494 -1.9485366 2.6508102 -0.08505204 5.461467 3.1627378 -11.301979 -0.20301348 2.5715222 -3.4617202 4.4871635 -1.6786703 4.2916784 10.771415 -10.630417 -2.4585955 -2.484659 -1.6762303 15.394958 -0.075624265 -0.48467016 -3.2440705 11.547301 6.6654496 13.08922 -2.5262387 -21.40026 -0.950832 7.6695685 -12.634654 18.888426 8.906121 -1.3139286 11.55543 5.2488394 2.1140585 -12.648753 10.809029 19.371906 2.7138715 10.426857 -1.6310806 14.284551 11.336246 2.481754 -3.7578864 2.053027 8.889704 17.099897 -6.1923466 -2.3537536 18.477175 -12.114598 0.6344469 11.367042 3.4895287 -19.385477 -2.8533945 -1.2770042 4.0510154 14.344467 10.531977 9.880783 -6.080787 -5.2753797 1.3950616 -16.180878 -4.129432 5.3304334 -11.712635 20.033451 5.80609 -9.51304 -1.7371384 4.92779 3.7870371 9.552903 -6.9883375 1.0247331 -3.7457209 11.343274 3.8046093 9.346688 2.2314076 -4.383894 1.3024223 -3.1237693 -4.9392715 5.7557807 -4.420319 0.4885969 -2.4685438 2.4888704 -4.572766 10.91362 6.744771 1.326811 -0.341787 -7.639059 3.6212668 1.4907534 -5.1954737 -5.045615 -1.7178203 -4.6417356 -7.627593 8.012743 12.314949 5.8722706 5.34052 1.2981414 -3.9208329 9.215846 9.403974 1.6670921 2.7719183 -2.4396174 6.6501045 -1.961489 5.892513 2.018131 6.3043146 5.7500653 -1.2083374 -3.1692066 -13.911935 -5.191851 3.1621244 -6.913265 -10.637919 -2.1637852 -6.612771 2.6155896 -4.3151646 -2.9769943 7.68284 -0.17640783 0.5869906 -1.3303876 -0.71124345 11.016558 -3.5985196 -0.23511975 -3.05036 4.086128 -6.823485 -4.620991 -4.375352 7.9327645 -0.9475351 2.7585247 -2.3430402 0.74468774 -1.9841987 6.622669 3.7625382 4.3486137 2.1993554 1.5641035 8.815656 -1.1042846 -13.682426 -3.3333833 -1.8830798 -2.035337 -2.7281947 -0.966777 1.9603409 2.4738524 -3.2163785 1.3844737 2.2727597 3.3053496 -1.0749663 1.1772914 6.681229 7.7255483 -4.010074 14.3144865 4.743116 5.5525093 -9.422374 0.5907847 3.3521519 4.910694 -9.112889 -5.471489 -0.4147281 7.0835843 -9.398683 -1.213364 -6.4107656 2.9201725 -3.4967349 5.884358 -1.1808082 9.510885 -6.052557 2.8411362 -6.7495317 -5.575347 3.798539 1.6663986 4.4650874	Guanosine 5'-[beta,gamma-imido]triphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of guanosine 5'-[beta,gamma-imido]triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of a guanosine 5'-[beta,gamma-imido]triphosphate.
87833	1.6533316 3.8791363 -2.1178653 -4.247767 1.2107021 -1.6286575 -3.0948205 3.375453 -1.4483291 0.94529045 3.2426953 -3.5471203 1.427089 3.0980551 0.34339255 -2.2872028 3.0391567 -0.7734628 -6.084446 2.7250347 -1.5186027 -3.7200832 -1.0999563 -2.973067 1.1530818 0.52009374 0.8207231 3.4190066 -1.5840886 -4.924711 0.5146521 -0.6585693 1.841226 3.6964989 0.60453445 4.2460766 0.29159367 3.2350664 -0.20337652 1.8437593 -0.76377296 1.7800207 2.1563156 -3.7648952 -2.613323 -0.01375486 2.9501157 -0.7574366 -0.067075625 3.3389897 2.6336024 -0.45260808 1.1037034 2.724135 -0.6259255 -0.9840944 1.1921437 -2.6578653 -1.6902709 -1.2875199 -0.08665166 0.70416284 2.1861663 0.2000396 -2.8245008 2.0628364 -0.1839287 2.3795216 -1.0098155 1.3984517 1.0829226 2.3873496 -3.3443205 -1.2649924 -1.5998001 -0.3321673 -2.4243717 1.3280789 4.129868 4.890009 -1.2989702 -2.1739287 -0.008612849 2.6513019 -0.05204866 -0.7905312 0.39379904 -0.24422735 3.7830362 -2.060483 -2.2911294 -0.4312204 -1.1055514 2.8010135 0.25936186 2.0549018 1.1178038 0.7587597 -2.7462564 1.2878134 -0.8680948 -3.1094244 -2.7826884 -0.37897196 1.6419127 -0.8193582 -0.013731979 -4.2801785 1.1166838 2.2290392 -3.1641464 -1.167657 -2.5147917 -1.103971 2.8193557 -2.5481865 3.3585582 1.606152 -0.8409735 3.206415 1.2308315 -0.5776344 -2.3498955 -1.485441 3.8297384 -4.6087804 4.440316 2.1053524 0.2486074 2.5244253 4.2717514 0.74952984 -4.1564 2.9216511 3.4197333 0.6324638 -1.1682564 -0.46782073 4.4368844 4.75244 -0.23450312 -1.5471101 -1.9540046 1.7687159 5.660456 -5.6881795 -2.4160745 4.0260534 -4.711047 0.7969828 3.7006133 -1.2994326 -5.29116 1.1259799 -1.5871043 -0.6401382 3.2261364 1.7277334 1.1459734 -4.579108 -2.4751096 -1.234716 -4.9505057 -2.3443062 2.728541 -2.623583 4.832021 3.9811342 -2.333122 -0.9224567 -0.42232668 0.34337133 3.717825 -0.8309829 1.2058449 -2.855235 4.3282633 3.0100992 -3.6687915 -1.6486974 4.823928 0.037423383 -1.957025 0.6673501 2.5659494 1.709242 -3.5723326 1.5963621 -1.7004079 1.1540368 4.435512 0.4558729 -0.5738334 -2.392269 -3.039178 -1.5032215 -0.5999447 0.010282696 0.43309614 -1.2161508 -1.1767025 -4.700397 0.9243994 1.7487139 -1.0257186 0.33391407 0.56759256 -0.7411275 2.746175 2.4983096 -0.92067873 4.081353 0.5433504 1.5008826 1.88432 0.9774757 -3.0061014 1.6718234 0.1752975 -1.1208088 1.1893494 -1.2319827 -4.63169 -0.020397272 -4.8003182 0.04525897 3.1862845 -1.1309423 -0.69150877 -2.11349 1.0771544 5.657339 -1.7878685 -2.8106432 -1.5792692 1.1282078 0.072246954 0.67305684 0.29554507 -0.3721307 1.8469666 -1.4882526 -1.6907743 0.19152132 -0.34362024 -2.5161707 2.0284178 0.25799146 -2.4457104 2.1370523 0.9205948 3.6663144 1.9033445 -1.4191539 -2.0482445 -0.35089254 2.930934 -1.966404 1.4762446 -4.2448783 -0.41434655 -1.647141 -2.3197057 2.2463038 -2.1924403 -0.19693169 0.5666887 0.9711829 -0.020012937 0.8328933 0.31569725 0.6952418 1.6866034 2.957766 3.862131 -3.7222464 0.91889465 2.7342043 0.29694498 0.635617 -4.014073 -3.4264288 -1.5747136 2.800541 2.144313 -2.1577377 1.7129743 1.4791319 2.8058355 -1.254613 2.8245609 -1.0890042 4.317905 -2.329344 -0.55628383 -5.226703 0.755504 1.4756 -0.8128584 2.5804992	Glycinexylidide is a amino acid amide with 2,6-dimethylaniline and glycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function. It has a role as a drug metabolite.
5473050	-1.0423199 3.3102567 -0.41275114 -3.3711126 1.6924223 -7.711302 -6.067826 1.6201451 -4.350781 2.3470688 9.640549 -7.9576626 3.4525712 9.124693 6.460448 -0.71672046 2.6884544 0.66987145 -8.835591 5.2979155 -3.4920082 -3.6804569 1.4365765 -7.038129 0.16051917 -0.7040182 0.8190204 8.066052 -3.097059 -2.7195098 0.14363183 -1.5472903 2.8633966 2.8813353 0.9289124 3.1927204 2.6350281 1.7767252 0.9053261 -1.4431096 -1.616519 1.9023067 0.48229796 -5.656269 2.2277653 -2.7531366 6.8975754 -3.8230464 1.1490086 3.4297078 5.822421 0.279055 0.7099738 1.8963703 -2.3336453 0.6623581 -5.5355844 -2.5697923 -1.2199125 -0.7355572 -3.506486 -0.121655904 -2.0053055 1.5332174 0.8434138 -0.6178214 -0.38600835 -1.1481316 -0.63401467 0.64464957 2.9159658 0.4259651 -1.3641765 1.5698149 -2.9932282 -3.6393065 -6.696995 8.749975 6.4098415 6.702733 2.754707 -2.9864933 -0.32603538 -0.8414342 -0.3970195 -1.2957752 -2.194729 -3.6141658 8.226366 -3.2249234 -0.956592 -6.3107753 1.0085391 -0.21322285 1.5361642 -0.9444003 1.6285353 0.06770985 -6.5717177 0.6734992 0.21378496 -4.881187 -4.976732 -1.3278444 2.6494465 2.7472537 0.06778221 -6.0721893 2.6642184 -0.009686217 -2.6988118 -3.3021777 -3.6686974 -2.6455472 5.523923 -2.887139 2.7344544 1.0186825 1.1255097 5.17099 3.3191843 -1.3816037 -2.3585055 -1.8172326 8.123798 -7.0407515 3.4203298 5.67753 -2.2908926 0.6608315 2.1639805 0.14414148 -6.785346 -2.0667691 5.9405923 4.6344028 -1.9908125 -4.7278247 2.1916988 5.5075994 -2.2707522 1.3284788 -0.9665654 2.1499655 8.599844 -7.651911 -2.0874743 0.20604457 -4.6189294 1.4677008 7.3874974 -3.6745315 -10.9277115 2.6938593 -1.8102186 2.418266 2.269794 -0.27488753 1.6091443 -6.9644933 -1.9942359 -0.27651376 -0.24337235 -2.3455567 8.404844 -1.2404002 7.363079 4.7635183 -2.058951 -3.9351885 0.1848116 2.0267425 4.887753 -0.74179125 2.028572 -2.0608883 4.0326266 -0.8502297 -4.5930085 2.149603 5.1082253 -0.96421397 -7.427533 -3.4809294 3.1818328 -1.3812562 -6.5834637 0.68338454 -2.241183 0.94940686 5.4458895 -1.5816158 1.2300775 -0.30022112 -3.660137 0.022144526 5.4985065 -1.6860806 0.382065 -0.85406053 2.829341 -6.3103366 2.1870344 1.3741374 -0.26147756 -0.9308076 -0.8925086 -2.9542937 5.609531 1.44611 -1.3774842 5.8418984 2.4945157 -1.1140789 4.353213 0.5367525 -0.9114543 1.9547757 -0.5585908 -3.4743354 2.4352431 -6.410076 -7.411822 -2.07563 -5.0812073 0.5128 4.808457 -1.7504853 0.105825156 -3.2884407 3.3487225 9.679435 2.5481923 -3.1808197 -3.6277251 -0.72130084 -3.6503582 0.5200839 -0.1876126 -2.494383 -0.1344769 -2.9985678 -1.1270891 -0.19852783 0.37038282 -0.3344955 0.71332186 -0.2680949 -3.02626 2.1692543 0.15541336 5.9718747 2.486889 0.19891888 -3.407198 -1.2926323 2.8433588 -2.99382 -0.6059694 -5.4957533 -0.5664011 -5.052396 -6.572342 2.3482735 -7.1527967 0.29059127 0.06259018 0.5308208 0.5167705 3.660992 1.1764635 -3.5664122 -0.06115537 7.6585193 6.2360687 -2.5676713 3.824018 6.5504894 2.5183868 -0.5129383 -7.292623 -5.263685 -4.68205 6.666005 4.8117757 -3.1838708 4.7867603 -0.47043306 4.65525 2.0529594 -0.03997598 1.6164849 4.952219 -0.98980916 1.8446609 -3.7791555 1.8602462 -1.3639195 1.6971154 4.0515804	3-methoxy-4',5-dihydroxy-trans-stilbene is a stilbenoid that is trans-resveratrol in which one of the meta-hydroxy groups is converted to the corresponding methyl ether. It derives from a trans-resveratrol.
115015	-1.4516581 1.4071356 -1.3400651 -0.9074595 -0.29487586 -5.094018 0.36955017 1.501396 -1.08701 1.0691996 2.947118 -4.043697 -0.34950814 -0.10318363 0.8946177 -2.369278 -1.4290967 -1.2094125 -6.1809506 3.7474062 -4.2228374 -2.8315523 -1.874462 -2.8709261 -0.7944477 1.0538397 -0.011584222 1.3756651 -3.083366 -2.931181 -1.7247851 -0.5954765 0.9884383 4.8146367 1.606377 2.7385025 -2.3026447 2.9421499 1.1058995 1.6742668 -1.1024898 -0.18279772 1.0721412 1.9616543 -4.3191247 0.7619007 1.8759005 -0.5410792 -2.6599112 2.9694564 1.9749051 1.6059449 1.4520304 2.3614678 1.1445587 2.0733247 -1.2100086 0.7781747 -0.6101216 -2.2181728 -0.18939523 -2.4810014 1.9529183 3.2884638 -4.946818 2.3423438 1.3849618 1.4837812 -0.8129023 1.4538721 1.9878143 1.3386678 -1.7120229 -0.76199913 -2.1962054 -1.5043921 -2.6334949 1.7946092 1.0637254 3.8914435 -1.5626057 -1.2178755 -0.38467318 2.5346735 1.1943309 -1.9647268 -2.3389099 2.089665 1.9125463 0.29052177 -0.6179406 -0.26102307 -1.5689356 2.4832997 -0.41811827 0.5761583 2.655639 -2.2689135 -2.0613563 1.2706732 -0.38831738 1.6097599 -2.2911544 0.22075224 0.0023542866 -1.110745 -1.3731035 0.38216847 -0.5529387 0.8933256 -3.5200825 -0.9123398 -1.024801 -0.9471084 -0.9821141 -0.011672418 1.3374081 1.7937574 0.52542746 4.3766217 0.7016994 0.45796475 -3.4163115 -2.6075158 1.3764858 -1.0468358 4.6277313 1.368887 -1.1325232 0.18434405 3.5078585 -0.015165791 -1.3077445 2.9219809 2.4513845 -0.62549096 0.9682382 -0.83786565 4.1663103 0.8528985 -1.4053946 0.73773557 0.9991317 1.5146832 6.623131 -2.6257083 -3.4418972 3.7737346 -1.298065 0.46191123 2.6245177 -1.9804102 -0.8537622 -0.27297604 -0.41047534 1.3702266 2.654624 1.0453267 1.5894147 -1.1078106 -2.2768595 0.40882874 -2.0198894 0.036869273 0.27280217 -3.5313878 5.4932103 1.9141467 -2.0226772 -0.52707994 0.34094733 1.1818346 2.15225 -0.26727027 -0.273242 0.3883884 6.6969543 2.8720808 -2.2051017 -3.0500412 0.99725056 0.83576757 -3.2827816 0.38368377 2.4687426 3.506362 -1.4167143 -0.6796104 2.3988063 0.93092257 3.8231022 3.6480062 2.7011232 -1.4337193 -0.9889033 -0.09100811 2.059499 0.94507134 0.9347202 -1.880533 -3.058899 -3.6195297 2.664325 2.5722802 0.47609848 0.65589803 0.844876 -0.087562606 2.3156202 2.2016819 -0.7782972 1.4444892 -0.26681292 0.7306586 2.8611946 1.3047 -2.005587 -0.16291896 0.8772179 0.11366816 -1.7962897 0.7557064 -2.6445334 2.4447508 -4.333956 -1.3061604 -1.7881892 1.2339923 -1.217998 2.319099 0.9415206 4.6196566 -1.6853567 -0.37928915 0.17371863 0.8116405 2.0401497 0.2884418 -2.1278155 -1.3249575 0.7089623 -1.1338463 -0.5332192 0.050765723 -1.0504781 -1.2600884 1.9762409 -2.303675 -2.9358742 -0.26160693 1.980784 2.0599675 0.5068201 1.506742 -1.8646959 0.21526171 2.7109454 -3.3421035 0.327801 0.007053733 0.58714366 -2.7051046 0.04596796 0.24299604 1.0885335 -1.5483335 3.726795 1.3322301 2.8605967 0.22506328 -0.9231132 -0.5315964 1.5498654 3.9793923 4.423714 -0.06418606 0.040583532 -0.6369488 1.0401144 -2.5832496 -3.081906 -1.6333605 -0.39924556 2.3688612 5.244908 -2.425782 1.8381503 0.8301963 3.9306543 1.0418974 6.240716 -2.72177 3.268193 -2.1692061 -0.31599087 -2.5060058 -0.017898388 0.71974725 3.837925 0.87263644	S-sulfo-L-cysteine is an S-substituted L-cysteine where the S-substituent is specified as a sulfo group. It has a role as a plant metabolite and a human metabolite. It is an organic thiosulfate and a S-substituted L-cysteine. It is a conjugate acid of a S-sulfo-L-cysteinate(1-).
25200827	0.7794869 2.8069825 -0.5421208 -1.8779848 -3.0254858 -4.7344427 -2.5755982 -0.0927372 -2.5527692 1.5035745 4.4907203 -1.9925689 2.6906507 -2.0400753 0.46444443 -0.72629976 2.9327152 -0.6093969 -5.8644824 3.364758 -1.3472159 -3.407053 0.008847982 -5.6116424 -3.3460453 0.31855693 2.0233269 5.9493427 -0.9771537 -3.7095137 -3.1034834 -1.3213319 2.3241637 4.483729 3.213394 3.7376812 1.7540622 2.2494442 2.834817 3.3805335 -2.207857 0.10968159 0.5620744 -2.2999136 -2.2918053 0.7689732 0.086988136 -2.3360038 -2.693993 -0.20084131 3.9750671 1.1319683 0.80588603 2.4013953 2.1307616 3.1508565 -2.0226088 0.6679205 -0.117737785 -1.5178784 1.2004684 -1.3130695 0.676468 3.8615139 -3.2427788 2.7260828 2.3096266 1.6864048 2.3234913 -0.48137265 3.6512873 5.4751825 -4.1889367 -1.4280263 -3.0476096 -1.466715 -3.7257817 1.6051742 2.7120707 3.662389 -1.8314153 -2.739583 -0.66332453 2.780274 1.9477144 -3.732944 -4.034536 0.94107133 2.5180585 0.59924936 0.061420508 -1.1227353 1.4743111 3.3962598 -1.7894146 0.33882004 0.10827845 -2.749497 -3.8187954 -0.16628106 4.544092 -1.593383 -3.295387 -3.3530383 -0.53392565 0.84268713 -1.5664779 0.47239706 -0.33808792 2.7958724 0.59958345 -1.5775456 -3.6883147 -3.0382614 0.25772992 -0.85834366 -0.6452782 4.3867764 0.4289553 2.7492847 1.6842662 -3.1490903 0.68674266 -1.9712527 0.4342509 -2.4505305 4.054169 3.3839393 -2.1871033 0.80857277 1.1056736 -1.9384623 -6.011586 4.1719217 3.5787818 1.4903426 0.069719315 -1.1310556 6.723102 0.93565995 1.484806 0.8776244 -0.18634027 2.1432517 3.537708 -8.302595 -3.6141827 3.0005867 -0.068056 0.060909905 -1.4059277 -1.1536598 -1.7258401 0.70253783 2.6484654 0.6806084 3.4307306 1.6574345 1.5608673 -1.8337505 -4.3665776 1.116238 1.1925564 -1.3440762 -0.44728494 -3.1210046 6.890056 4.287579 -3.5005374 -0.08413466 -1.9929339 2.9551432 1.9745041 0.6778293 0.4676799 -1.4125032 4.486486 0.63779056 -1.3781028 -1.6521378 3.0912898 -2.796133 -5.1376023 -0.42261675 1.8931783 1.261831 -5.971301 0.709329 -0.16680709 0.18931924 4.711894 2.9405568 2.6534913 -1.2840946 -0.33841416 1.5924712 6.5474396 -1.8870833 1.2705734 0.18011875 -2.0828958 0.20153359 1.1022209 2.2542593 -1.0858804 -2.108246 2.1436949 -1.4251122 2.7492893 -0.09505227 -1.4871867 2.7230115 2.9937582 -2.0320218 5.841835 -1.2071627 -2.867195 -2.3482087 2.6230996 1.8636708 1.7122175 2.4661403 -4.4403634 2.4120197 -2.972828 2.7846088 -1.1472627 0.9051268 0.46491507 1.571614 2.1471808 3.2367208 -1.1810234 -0.70435214 -0.36603594 -0.3975662 0.7472985 -1.5368598 -4.9091 -0.41486743 -0.39251703 -0.05473903 -1.3537377 1.466352 -1.2244709 -2.2906852 -0.17560612 0.549442 -3.9517672 -0.8139222 2.6803613 1.475369 -0.46244162 0.6225475 -1.0226051 -1.1506429 3.1846216 -0.42656818 1.1381646 -2.242568 -0.35576615 -2.6546066 -0.26707214 -1.6502371 -2.3169706 0.19146317 3.8692303 0.32983485 0.71471506 -2.556275 -1.4332218 -0.1524536 2.8991156 4.1226335 0.68144137 -0.06935805 -1.6188333 1.1220669 -2.4613104 -0.24282327 -4.919936 2.5783978 0.25016636 -0.46696654 -1.3814888 0.8429888 0.42341182 -0.9034072 -0.09917919 0.7110591 3.3561857 -0.07468149 -0.7404977 -1.9898988 0.7007947 -0.9586925 1.521113 1.7979014 3.4824836 1.9873658	2,3-dichloromuconic acid is a dichloromuconic acid in which the two chloro groups are placed at positions 2 and 3. It is a conjugate acid of a 2,3-dichloromuconate(2-).
71581138	2.3823586 7.936875 3.0043964 -15.107795 1.6025083 -12.442013 -4.311817 9.961257 -9.736211 4.87792 9.509018 -18.775984 -0.53011775 -4.4501886 -4.108234 -6.1938205 -5.4986496 5.7843275 -17.696684 0.5124773 -14.048568 -9.011073 -1.6148372 -23.572573 -5.3766184 13.740207 3.2221215 14.117523 -9.995786 -10.520578 3.7884066 -9.768182 -3.2826269 11.415785 12.826478 11.654996 -10.110571 22.612167 -7.3301196 13.947991 -4.7775855 -16.113054 -2.2272787 -3.9933581 -18.222706 -1.0236543 -4.5558968 7.705415 -1.4891589 14.941298 12.719993 6.884088 9.490993 9.51614 9.623928 -11.370654 6.222075 0.35041392 0.41962415 -6.2957444 -4.320232 -20.881367 7.2868114 22.34361 8.371724 1.6886066 1.8530058 -1.2193089 1.7820885 -2.8507779 -1.1021267 0.22048286 -9.563715 9.531835 -5.9906826 0.5875246 -3.1094286 9.209684 2.7968934 4.686414 -14.396763 -3.534887 0.6499273 12.414389 5.8808026 -4.5140095 8.764431 6.847201 23.715036 -7.9890537 3.1835556 7.797821 7.245629 -1.9911004 2.9829288 2.0602744 0.28997508 1.8025559 5.2674136 14.481369 10.362768 8.835281 -9.510481 -3.8298779 -11.73869 5.6312633 -1.4515759 7.9266615 4.9324102 15.125678 -9.855008 5.4572053 -14.42521 -2.5064797 4.0603786 -4.5035563 -3.3133788 8.633468 10.896412 18.230518 18.796904 9.497591 -15.169588 0.22234394 5.5697074 -23.444824 13.435146 21.639004 0.22453406 8.382164 21.889343 -9.1348715 -9.095219 8.550812 12.612885 -6.3459325 5.249977 4.233259 26.073175 -3.6663735 -13.546749 0.52930796 1.8291342 10.6787405 20.537397 -27.744022 -8.253587 17.506865 -14.177542 2.0842338 5.131749 -1.2075453 -13.829409 7.668765 -7.2144175 4.7613144 10.877716 17.951704 24.31962 -1.2313365 -15.989507 3.0685253 -10.006528 -14.68048 12.109739 2.8664086 13.622491 12.90014 -7.130615 12.166607 4.3512206 18.374544 -2.0819764 -0.10371004 -6.218924 -2.9906952 25.594492 14.28528 -25.02741 -28.270401 2.3299603 1.3849473 -9.598484 4.964461 13.356697 7.9700694 -2.5155623 1.6308262 11.696451 18.311113 5.8012204 22.22748 -5.88336 -3.3079698 -0.20090976 2.7713485 1.5672581 12.522355 8.353877 1.5519596 -10.111047 -0.65258664 6.917225 7.019893 4.5109243 -13.731655 1.2025878 1.2488629 2.2141972 1.4467025 -2.7879817 -3.2792888 6.625412 -13.36921 -1.9042158 1.4120166 -13.674689 -1.1304173 14.964891 -7.5021973 -6.1473727 8.93486 -7.178494 8.351506 -31.263311 2.8367019 -9.433181 2.6175098 -13.896279 16.386568 -0.19012477 4.0692186 -11.278575 -6.876205 4.3899918 -2.2336512 17.606768 1.6532056 -8.252253 1.5312048 -2.215461 -4.712616 6.998958 -4.93056 10.363379 6.9606075 1.9024191 -5.837911 -8.269093 12.423215 11.550195 0.047067024 -1.6022832 7.5734224 1.1047676 -6.362366 10.297969 -12.450978 -10.67864 -3.3536913 3.5425408 -9.959289 -1.375598 -6.25286 9.394209 1.4718065 3.0163972 -9.067611 14.938245 -7.3086557 -6.5893383 -8.27746 -1.9893187 3.2560787 6.422385 18.437424 -6.6571875 -6.909027 11.369522 -6.736819 -10.125223 -0.9891196 -4.7045455 -1.3318374 18.908268 5.914905 -0.15247495 1.0575743 12.862044 9.81116 15.141187 4.140282 13.240754 -5.397825 2.876729 -16.84807 6.880722 -0.5352879 8.487409 9.400566	N-(2-hydroxydocosanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
153970	1.0213516 6.793777 0.8914582 -5.96096 2.8839922 -10.017342 -5.3219943 6.63213 -0.5093802 5.0117483 6.2573123 -10.911628 -0.6632439 2.1447914 -1.158416 -6.4573727 1.8761575 3.0287583 -18.40538 4.3776803 -6.1122303 -6.8406577 -5.304416 -13.067115 -4.65189 6.1824136 -0.011031013 8.915589 -5.396096 -9.578247 1.8484839 -4.0354447 1.4963217 8.616679 10.95432 3.9853737 -3.272808 13.368846 0.7106279 3.3621206 -4.9335327 -4.6804214 -0.3698453 -2.1205215 -11.430329 -1.7707626 0.007728249 3.624744 -1.6021032 9.987399 10.973526 2.788672 7.697856 7.243626 6.054957 -6.218735 0.12604603 -1.9115496 -1.6112616 -4.230767 -0.55054784 -10.115054 2.8915334 11.306311 1.8461714 1.0583532 0.64724886 0.81259876 1.8328924 -1.5815599 0.4343179 1.0440054 -8.236332 5.843919 -5.1695576 -0.09109036 -5.860111 8.315231 2.1492596 4.326092 -7.690486 -6.0953255 -0.58282053 9.627073 1.3104553 -1.1608448 6.6318164 3.8645694 13.348967 -7.1266713 0.22059733 1.51061 3.7829244 1.2537987 0.67910856 -1.8943182 4.6074414 -0.18324131 2.141448 6.065221 5.450435 3.9004028 -9.620601 -0.011536494 -3.1845677 5.0240235 3.6313484 1.0032507 1.8606248 12.369343 -7.220462 4.1412187 -6.2638283 -4.037031 7.199311 -3.952284 -0.86619264 4.765226 8.746421 12.044829 13.040461 0.026736833 -11.11654 -2.0339997 8.215733 -16.001461 14.4543495 11.604826 -0.40116575 10.134233 10.715147 -4.834968 -9.299922 9.584388 15.06685 -1.10264 5.6754465 1.3140997 15.893548 5.987883 -5.6655126 0.3679134 4.3172336 6.5658617 17.836878 -14.006294 -9.511682 16.391563 -13.254894 2.0157614 8.463324 -1.2114933 -11.183623 3.383833 -4.9245996 4.5471287 10.848719 12.100463 15.990611 -4.2417107 -11.955569 -0.258284 -11.559614 -7.10963 7.8182135 -4.290788 18.170277 11.068619 -6.998009 3.4377346 4.102705 6.6015735 4.778815 -2.7105753 -0.3819027 -2.749286 15.497593 5.351618 -11.006175 -8.526638 0.422368 1.6644818 -4.9688373 0.67165124 8.653265 2.0217755 -3.2136161 -1.2950752 3.9663894 4.9296274 9.560534 8.763394 -3.092195 -0.15315066 -2.3231313 3.378134 0.5457524 4.8474813 5.351647 0.69480556 -3.4678466 -4.9905095 5.020139 7.5877213 2.489981 -5.5425673 0.8756561 -2.1078842 2.5595295 3.3482263 -2.1794827 2.6017418 3.6397119 -4.490075 1.884341 4.542818 -7.2474265 2.2273407 6.967594 -4.4506345 -1.6779629 -2.5774329 -6.816679 3.8775606 -17.141394 0.016454041 -5.5176787 -2.7311041 -3.1495473 5.103097 -0.7576625 5.334761 -4.1765146 -2.750013 -2.6864967 1.4555954 11.553098 1.9935495 -5.352293 -1.0258875 1.1121689 -7.8337355 -0.93411356 -2.4539244 4.1924853 2.6660783 5.7633157 -4.9512167 -6.1282144 5.289722 7.8194838 3.097308 1.7602504 2.6047206 1.4283212 1.8631364 5.8735204 -12.554738 -7.5274224 -5.7000966 -2.2716444 -6.074463 -2.7352087 -1.6546748 3.5624611 -3.033254 2.6974277 -2.5737638 8.763167 -2.4171162 -3.0220935 -2.0860674 3.7152495 5.861173 9.506996 9.886356 -0.74239606 -2.9187 6.049365 -1.5762382 -5.6886983 -5.3643823 -4.5931964 -1.0077388 10.673032 -0.34976122 -1.0450995 -3.883477 8.852019 4.637997 9.011672 0.6147202 13.365959 -1.5938253 4.3226733 -12.126223 4.1062894 0.23238055 5.1852794 6.943225	Sapacitabine is a nucleoside analogue resulting from the formal condensation of the carboxy group of hexadecanoic acid with the amino group of CNDAC. It is the prodrug of CNDAC and is currently in clinical development for the treatment of acute myeloid leukemia (AML). It has a role as an antimetabolite, an antineoplastic agent, a prodrug and a DNA synthesis inhibitor. It is a nucleoside analogue, a nitrile and a secondary carboxamide. It derives from a hexadecanoic acid and a CNDAC.
5282771	2.590071 3.669171 1.1734576 -6.9852333 1.2616991 -3.9973354 -2.7056453 5.61326 -6.2384615 4.278123 5.4936576 -8.0937195 2.290343 -2.6621737 -1.3536468 -4.5312543 0.012505138 6.165085 -9.074822 -0.69562215 -3.9518948 -3.040213 0.61992 -13.297647 -2.427973 7.773985 0.70485157 9.262234 -6.0411406 -5.6878242 0.48079938 -4.763506 -0.37613326 6.2957096 7.5237393 6.5775537 -4.7391286 13.917744 -1.9507331 7.6625767 -1.6801077 -9.136833 -0.55567646 -1.9792831 -10.299012 0.8887074 -2.4687753 3.0899525 -1.0774839 5.8875813 6.6881576 4.2674017 6.4218273 6.546815 3.7077358 -7.5128746 0.7426426 -1.3738409 1.4852684 -3.7051125 -1.256593 -10.970262 0.35627517 13.080865 5.9137764 0.6169221 -0.76024777 -1.3349521 3.9519641 -3.6755562 0.9269463 -2.1831217 -4.4283834 5.3297434 -1.7484032 0.53561306 -0.82890975 6.2337103 2.2042248 1.031776 -6.352983 -1.6376021 1.01672 8.095502 1.8688011 -0.46930212 1.8506839 2.48118 11.579112 -6.850159 2.58293 6.9248385 7.061596 -1.5094252 0.5062824 -1.6009372 0.87783754 -0.30677277 5.085618 7.1172223 4.822297 4.1453433 -5.4794674 -0.81479096 -8.917445 6.297173 1.2408854 1.5475147 4.433461 8.727359 -4.5650277 6.143846 -9.049331 -2.6425335 0.0013211668 -0.7101233 -1.9098449 4.8140826 5.9332895 10.3176155 11.917305 3.714493 -4.7362914 -0.40671274 4.3963523 -15.428203 6.6775255 10.995305 -0.06335048 6.759706 11.568272 -7.9062166 -3.8046422 3.2691379 6.8902698 -3.243955 4.7978516 2.831984 13.903057 0.19871733 -6.7500196 1.6577756 0.9362967 5.1238785 10.469055 -15.920178 -5.9323354 10.652093 -8.85744 1.0914038 2.025738 -1.1754593 -7.9408875 3.2373126 -4.950295 3.5952182 5.2534328 10.3106785 15.155341 -0.9460621 -11.042856 3.255114 -5.111259 -7.163299 7.8984203 1.0310559 5.1782985 10.285756 -4.60133 7.356587 3.8880014 8.1902485 -1.0310861 1.7297957 -2.3538432 -0.09720625 13.591762 4.5365357 -12.05954 -11.743748 1.510271 1.2847105 -4.7895107 1.3938274 8.049277 5.0690565 -3.0977035 -0.037963107 5.2194448 9.184707 2.488415 12.831583 -2.6921997 -1.2148471 -0.31239185 2.5656781 2.2527905 6.952596 6.1880116 1.7710186 -6.675428 -0.13627389 3.243147 3.1546707 1.2290316 -8.269335 1.1583933 -0.50509596 0.8608538 0.09856998 -4.552181 0.6476121 5.961557 -10.53687 2.4554877 -3.0223243 -6.6331115 -3.2486606 9.026689 -4.1314497 -3.9238214 7.4569592 -6.0793552 5.403948 -18.527914 3.009544 -5.5346 0.38946626 -6.6206064 7.39169 0.6638346 1.590296 -5.202948 -4.5543704 0.5930075 0.7504029 11.355853 -0.19659922 -4.958961 -0.18316099 -1.9425831 -3.2351525 2.7993088 -1.8369368 2.2734451 3.444364 2.3919535 -2.2708855 -4.827539 8.663478 7.077129 -1.5119059 -1.9784415 2.4905636 1.909392 -3.6392674 7.5467925 -7.1919084 -7.7034483 -5.374186 1.8786814 -6.246209 -1.8028818 -4.135283 4.56139 0.45446 2.0087025 -7.3218284 7.837351 -3.2649586 -6.0248857 -3.8354535 1.801333 3.1508784 -0.80394244 11.706218 -4.298159 -3.1927252 6.9599876 -5.351337 -6.66333 0.50853217 -2.6010904 -2.812193 8.2370405 4.7060003 1.6275493 -1.4879292 7.111353 6.7897263 8.327267 1.9726814 5.5512524 -0.048153415 3.5987747 -6.1186104 6.185231 -0.18992722 4.326428 5.15451	Cetoleic acid is a docosenoic acid having a cis-double bond at position 11. It has a role as a Daphnia tenebrosa metabolite. It is a conjugate acid of a cetoleate.
5362	-1.0598352 7.9286923 -2.6670575 -5.274511 -0.6485541 -7.9085717 -8.046701 6.9013777 -4.4997435 4.771987 6.0787754 -7.571797 2.2162194 4.565412 0.32334507 -6.156104 5.478847 3.2684245 -10.940087 3.6090858 -4.713904 -1.4625415 -2.1813548 -7.701987 -0.30935836 -2.2804172 0.18066655 9.086815 -5.3991785 -9.753341 -3.5936427 -4.5642323 1.1106548 4.8847394 0.4645051 5.445841 3.348965 6.4864826 -1.201101 3.7779143 -3.966072 2.3493986 5.8352475 -4.902535 -10.07128 -2.6485698 5.870335 -1.4291646 -2.5506454 1.494309 10.089336 1.8431271 4.023146 5.759384 -4.260706 -2.3460073 -2.6896532 -6.856507 -5.8473186 -1.2482243 2.29911 -3.495926 -0.41480878 7.096895 -1.2227653 3.3415406 -0.5886236 0.6242976 1.7892302 4.25485 -0.815241 3.2323306 -4.5004334 2.6816528 -1.3163356 -2.9748626 -3.2675881 8.006729 5.869445 8.995321 0.9997317 -5.1099715 1.7371442 5.296133 -3.2975523 -2.6893418 4.0727 0.22763547 12.075099 -5.6460404 0.00878866 -3.1731544 2.0401149 2.6310358 -1.3476331 3.2520475 0.3945244 -1.0073233 -5.9375653 1.3475432 -3.7857482 -2.120667 -7.7979198 -2.13137 0.084045455 2.8657725 1.9114228 -7.0242305 -0.7315179 6.8578434 -1.7504834 -4.3786964 -8.039675 -4.244709 6.060025 -1.9929663 3.8732138 2.439392 1.53742 8.096684 2.7138205 -1.9191167 -7.48256 -1.7212156 8.90951 -10.524224 7.635249 8.230329 4.6198483 5.0563674 10.042554 -1.5503895 -9.650652 4.704241 10.467367 2.7455614 -0.17045105 -1.5734043 6.352867 6.9148216 -3.3891187 0.8397971 -0.3601805 5.0870953 14.349328 -10.760005 -4.751784 6.2071137 -6.918808 2.1881852 10.495277 -6.4648013 -15.848857 2.3350863 -2.6236496 -0.2852894 5.995183 4.6776137 7.969792 -8.267214 -7.046337 -0.40094656 -9.758675 -5.318938 4.004455 -5.4258513 17.078617 6.8628173 -8.586689 -1.7891824 1.3840597 0.3968648 7.8747525 1.0397576 2.4393318 -5.5755405 9.546278 3.033102 -10.507724 -2.7204072 9.5055275 -0.1424329 -8.150783 -0.1731601 7.4709992 2.2858686 -9.597344 6.9578247 -1.9874282 2.6053052 10.338677 2.6233158 -0.1834347 -4.335765 -4.761246 -1.9847181 7.2687016 3.0191665 0.62225807 1.3220123 -2.7491999 -11.026093 1.5383792 6.2214684 0.92133206 0.75559413 5.0154934 -3.6875148 7.551517 5.113979 -0.51033646 7.046508 4.424575 -0.73144853 6.735875 -0.08904516 -6.1760187 -0.28524292 2.2149835 -2.6119924 2.4767592 -7.217746 -9.225308 -0.3258821 -14.833405 1.3190963 4.516458 -0.66241723 -1.7954717 -2.1041737 3.8195174 8.420486 0.9116945 -4.1288404 -2.6838589 1.1363752 2.336104 0.018817008 -1.520846 -2.6971302 -0.7297741 -5.757124 -5.941599 0.459535 -1.3474375 -5.072089 4.794505 0.4273164 -8.228192 3.0711188 7.5453944 7.276831 2.0086713 -3.3346474 -5.033145 -0.3145648 6.3560324 -5.4911146 -1.6825237 -7.8347626 0.5681154 -5.9204974 -7.034831 1.2657859 -4.3075714 -2.2622814 -3.4478683 -0.91713464 2.4551322 2.050915 2.3345244 -3.4177728 3.6290557 10.876706 11.198849 -0.46238938 0.33892614 3.3011532 -1.6794443 -3.1919782 -10.906044 -6.646333 -6.9306965 5.6212153 6.125517 -0.8150404 4.307262 -2.4142754 7.737514 1.6597434 6.620704 1.6815281 12.29834 -3.2810001 3.4491556 -8.416078 3.58713 0.91668147 3.4505932 7.939717	Suxibuzone is a pyrazolidine that is phenylbutazone which is substituted by a 3-carboxypropanoylmethyl group at the 4-position. Suxibuzone is a prodrug for phenylbutazone and is commonly used as an anti-inflammatory drug in horses. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a non-narcotic analgesic and a peripheral nervous system drug. It is a member of pyrazolidines, a monocarboxylic acid and a hemisuccinate.
134716626	-0.0436872 9.194882 -4.0125027 -4.6511135 1.1831284 -9.744331 -10.904379 3.4151328 -5.3283434 3.658306 7.665021 -7.326576 1.9538683 10.129191 4.8539753 -4.3574424 2.714177 1.4325281 -12.057349 5.8496094 -4.3902426 -2.7145438 1.1307782 -8.438122 -1.4375372 -3.0502136 -1.3620592 7.727883 -1.29815 -5.643406 -1.0620675 -0.12071358 3.452004 5.109399 -0.24551551 5.605225 3.9549592 3.0113456 0.96334136 -1.157484 -3.2173104 6.306015 2.7554748 -6.264527 -2.5143251 -4.003354 10.136424 -6.058449 -0.28500548 2.1306813 9.847298 0.44172567 4.041135 5.0689163 -2.7932127 -0.87264794 -3.393201 -7.910915 -6.417106 -0.32506114 -1.3085145 0.31042662 -1.4708241 3.2806864 -3.401357 3.3609293 -0.52898794 -0.7464975 -1.5788981 4.162937 0.9849876 5.20675 -4.0281353 0.67181426 -3.9194176 -2.137289 -9.092249 8.888088 10.706806 9.259208 2.3028228 -6.5242777 1.5739557 0.6805651 -1.9078968 -2.1736841 0.4034616 -1.7173731 11.645502 -2.9131055 -5.491077 -10.520952 -0.7776998 2.6155038 1.2723404 1.7011241 2.9650497 -2.1470063 -7.1324506 0.24604934 -2.2380962 -8.554141 -6.6417294 -4.59721 3.5639682 2.6418293 -1.011518 -7.892112 2.465769 3.0130284 -3.3344893 -5.2048035 -7.2431245 -3.3426206 8.161453 -4.9188356 5.0442057 3.998473 0.07930507 7.381619 3.800441 -4.1724215 -6.1612206 -2.4383175 10.750968 -9.986978 9.534968 8.013194 0.02599907 2.3993888 7.1437106 0.16596116 -12.924343 3.268045 10.440201 5.2901797 -3.5365689 -7.4053383 1.22228 7.788172 -4.4000998 -0.5949769 -2.330799 5.4000545 13.1462755 -10.377317 -2.4294994 2.2510364 -8.350648 3.0893636 11.050768 -6.3603754 -14.415573 2.9423053 -1.7099471 -0.52859676 5.4691696 0.04305412 1.860126 -12.077754 -2.386741 -1.333759 -6.65843 -3.146576 6.072372 -5.075526 14.075711 6.392744 -4.2354994 -3.1050193 0.29328376 -1.4505488 10.441811 0.8641034 6.741024 -5.086502 7.2539215 1.5408471 -7.8165126 0.18272202 10.94032 -0.3452298 -7.9619446 -3.3742635 5.6433253 0.28201336 -11.390386 4.781892 -2.5836742 0.21621722 11.82062 -2.563101 0.41464663 -3.9651554 -6.406665 -5.2350907 5.1520066 -0.53094363 -2.293579 -0.62120205 2.1961455 -11.155142 1.9404252 4.1426606 0.7345392 1.9838802 0.103089236 -1.908679 10.062428 4.9143543 -2.5052052 10.303076 4.091164 4.290523 9.453993 4.478948 -3.9733407 3.8419726 -1.6274624 -3.1942012 4.6589565 -11.109406 -10.050037 -4.989475 -10.5095825 0.36932638 10.234695 -3.4647124 2.9071777 -4.257421 4.438524 14.0782795 2.2878056 -5.068866 -2.7615416 2.922327 -3.6916661 1.6631964 1.8443238 -0.86802685 1.6824605 -6.6371703 -4.3502784 2.0923605 -1.8107958 -4.0127664 6.307267 2.3407319 -6.235199 4.330303 2.3907921 8.49722 6.392706 -2.78473 -7.236317 -0.07586731 4.028387 -4.835708 2.8371954 -10.271109 -1.495757 -4.0562754 -8.162589 5.134862 -9.432357 -1.23699 -5.1348557 2.1490936 1.3427795 6.438807 3.3242602 -1.6616138 3.6543036 12.387633 13.7512045 -8.100203 4.472529 5.4596815 -0.14691094 -1.5037466 -9.848049 -9.525303 -6.2021384 9.028207 3.0538774 -2.5732918 8.357814 -2.7427263 4.583058 -1.7844244 3.9437704 2.7274942 8.260458 -3.9219894 3.4527853 -7.0818295 1.2052962 2.5252278 1.2376214 5.602663	Aspirin-based probe AP is a benzoate ester resulting from the formal condensation of the carboxy group of acetylsalicylic acid with the phenolic hydroxy group of 2-(1,3-benzothiazol-2-yl)-4-fluorophenol. The latter is a fluorophore which is to the aspirin moiety via an H2O2-responsive bond. It can be used as probe for imaging H2O2 (overproduction of H2O2 causes oxidative stress and is characteristic of vascular diseases). In contrast to arylboronat-based probes, it shows high specificity for H2O2 over peroxynitrite (which is much more reactive than H2O2, but exists at much lower abundance). It has a role as a pharmaceutical. It is a benzoate ester, a member of benzothiazoles, a member of monofluorobenzenes and a member of salicylates. It derives from an acetylsalicylic acid and a 2-(1,3-benzothiazol-2-yl)-4-fluorophenol.
51351735	-2.611607 16.325832 7.9267874 1.1760657 1.9571155 -41.71397 3.5770767 -1.8866005 25.823824 5.9892015 -3.1602929 -10.440149 -18.279982 16.007528 9.841946 -3.5740082 9.987666 -14.545016 -49.046825 23.13603 -10.882734 -29.53067 -20.062744 -10.826355 -21.40459 6.4118915 3.1361427 11.551283 3.3719733 -11.7535095 2.6252985 -0.7304363 7.8990755 18.855076 35.019455 0.7923859 -7.9764676 19.604143 4.872015 0.37636867 -23.954826 8.997201 -4.0020638 2.4223506 -5.7402754 -0.55964726 -0.85980517 9.296476 -2.0565093 40.403732 13.902928 -5.475679 17.821293 0.70913893 30.868052 3.1014214 -7.978709 16.683937 -6.974855 -2.5778177 8.357695 -15.473874 -0.15704775 12.857829 -11.792963 -1.3404013 7.172554 9.299379 -1.6220438 -16.267427 2.3564737 9.465112 -17.214237 10.5636215 2.8375247 -11.617057 -32.243225 24.35417 -4.3409433 6.7472177 -16.937649 -16.240553 -8.391267 5.375387 9.139603 -3.9934475 16.836786 5.299402 14.077838 -8.4578085 -3.008178 -2.7754154 0.11060436 6.1222405 -1.9149967 -9.434222 18.396301 5.5255275 1.1795139 -8.27276 16.866062 -2.1207795 -26.472864 -0.8539288 19.32171 9.57853 0.72930783 0.8250547 3.299875 7.7655597 -12.914738 11.106535 8.094991 -4.9052157 28.4621 -18.045872 -8.250799 9.341708 22.192728 13.150789 19.382425 4.768011 -23.421753 -8.985351 10.19899 -40.21985 30.601765 15.078657 -26.107445 16.571817 -0.7871868 7.122978 -20.820248 28.31846 44.3485 10.2395525 12.8016405 -4.165823 27.380836 26.482855 -14.402003 0.94332373 6.611718 5.7044516 43.87079 -13.854499 -16.45199 30.01075 -23.519356 5.099982 20.553595 6.6620665 -17.777523 6.3441086 -1.9811605 15.672372 34.8974 17.666065 36.768936 -9.932744 -35.98281 3.539306 -14.539688 -1.1904106 11.682952 -5.838284 57.715103 15.465215 -18.904825 -0.61913145 17.571468 21.452198 15.854487 -5.208384 -4.6206255 3.902465 24.443218 22.054928 -5.8962626 -0.08361827 -20.637178 4.3879957 -22.010456 -1.1890874 4.5897284 -7.3689423 6.86996 -17.331642 3.9650013 -4.198132 14.26132 10.213088 5.8165755 12.219876 3.0068557 14.933729 3.2780106 2.1967182 3.921488 2.7785702 -0.12170954 -2.2800436 10.730855 25.615757 10.567151 -2.1431227 -5.5271425 1.0087782 -0.96811956 16.499298 5.017703 -4.998214 -16.770105 -8.024777 -9.970786 16.870575 -4.8978486 0.874195 10.706567 -14.012803 -4.4723296 -5.427777 -1.0096208 17.761387 -6.983468 -20.260447 -19.806248 3.6443243 10.930602 5.6713595 2.9282892 5.6386905 6.5583487 3.6567924 -5.4410186 2.9838002 24.249838 -0.46791586 -25.6036 -12.405049 -9.027263 -6.2883987 -4.0444026 -1.1358955 17.346943 3.479872 2.7585425 -15.3794155 -3.8001034 -5.8479223 5.6794143 6.648192 -12.063054 12.054964 14.553218 20.745348 -0.5408268 -30.195068 -14.057568 7.8260036 -16.250393 -9.690635 4.481493 -0.043742925 3.8184268 -8.790317 14.965772 7.2025347 15.139399 -1.6189253 0.30179268 3.041815 2.69843 0.5814737 29.626036 28.977486 -1.5257329 -13.658986 13.829439 12.1606865 3.0964227 -8.585306 2.2834759 -0.54791844 18.177994 -16.949112 -10.950793 -10.394765 22.18579 6.65795 6.9395924 -12.32997 35.513412 -2.595821 8.625793 -26.544407 -5.059123 -9.400103 15.027541 8.881169	4-O-Me-beta-D-GlcpA-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-D-Galp is a pentasaccharide derivative composed of a 4-O-methyl-beta-D-glucuronic acid (at the non-reducing end) and four beta-D-galactose units all joined via (1->6)-linkages.
101382399	1.6330554 9.715717 2.5342128 -2.908006 -3.4230764 -17.49411 -4.046744 -0.43496272 6.885528 6.417801 7.5115886 -5.2185307 -5.686061 8.063714 6.6437554 -4.683412 10.2003355 -3.9272494 -22.04193 10.754925 -5.27614 -14.393083 -9.974115 -3.5633616 -8.203659 0.11921665 -0.06571782 10.977495 -1.461445 -8.7862215 -0.24142002 -3.033676 1.0069844 9.640939 13.04159 1.1633284 -1.7572442 10.151823 -0.14590076 -2.5920262 -10.250805 7.443944 7.4022055 -3.1961222 -4.6840053 -2.7676346 2.018815 1.9876419 -5.1656322 13.420543 10.537377 -3.2686424 8.502917 3.1013336 6.5477085 6.2934847 -8.140823 6.7969246 -5.0732994 -1.271095 7.9705625 -6.73104 -1.6884661 12.289528 -7.1615806 0.81320214 3.2340598 2.1831446 2.240523 -3.8546746 -2.9082167 3.456008 -9.118645 3.107655 1.5994534 -4.229309 -12.129309 15.717704 3.1229982 9.758209 -3.3681028 -6.254102 -2.3700418 6.2453556 0.20223334 -5.1419597 4.9849687 -0.6665289 12.062203 -2.605367 3.1098163 -3.8114226 -3.9266596 3.8438263 -0.82819843 0.8379881 8.519113 0.95014316 -6.188276 -2.9671762 3.1141827 -4.2661777 -12.2916765 -0.6762645 8.782554 5.587292 -0.88603824 -7.396737 -0.21285623 6.6502376 -7.6934104 4.116189 3.1660414 -3.4207346 15.535751 -7.0287666 -0.89170194 3.2373285 6.69582 11.358909 5.370592 1.8732269 -11.448354 -4.7926455 11.555214 -18.23696 13.419845 7.8615637 -4.97781 9.352125 1.8548242 2.6712506 -13.506189 14.17566 18.795872 4.4836392 4.1821494 -4.779153 12.534222 12.159803 -6.9509172 0.15356019 2.2908795 2.8245268 18.858059 -10.604377 -10.437616 12.299831 -9.442171 0.49566925 7.64871 -0.2898664 -9.433704 2.854187 1.9234762 4.823077 12.743657 7.2879963 13.869298 -7.6537433 -11.747441 -0.38644895 -8.48415 -1.5816808 0.3910023 -2.3346293 27.505856 6.5709667 -13.986022 -2.8470635 7.533239 8.209032 8.08209 -1.5478145 -3.1671462 0.04335934 11.520948 9.893862 -5.3122063 -0.9512894 -5.438857 3.900523 -12.384593 1.3173683 3.6311536 2.6642416 -4.1544847 0.13343716 2.2800422 -0.06406915 10.047472 5.0057282 2.7102282 1.8497796 2.0000896 0.79419553 10.879716 1.3814837 2.0427601 1.8614374 -0.81206745 -4.5943913 5.8881907 14.319067 6.072729 1.0950054 4.2289505 0.07680502 4.919342 10.576668 -0.5880425 0.6644834 -6.092422 -6.8885407 2.4172752 4.7798004 -2.9301274 0.10697816 4.803583 -0.71415097 1.3902378 -6.9653893 -5.9070826 5.773599 -7.499233 -8.235061 -3.420811 4.38868 5.849235 5.9514737 3.4517384 8.546878 4.048679 0.8252389 -2.4594173 0.260594 6.494597 1.666634 -12.4017725 -8.817059 -1.8356075 -2.8010278 -6.892393 1.6469202 -0.04429452 -3.2182872 2.5837178 -3.3547626 -7.1485944 -2.7837849 3.165177 5.374563 -2.5027332 1.6008313 1.774766 8.252255 1.7022456 -10.5069 -2.1258407 -0.59086007 -8.024681 -3.5920851 -0.05596578 1.4114075 -1.3546971 -8.550554 1.8049266 2.4015522 6.08999 -0.30355942 1.7782109 -2.2555504 -0.60071075 10.300347 18.191818 6.8672495 -0.40256682 0.16598494 1.5822783 1.8660581 -7.219645 -6.604962 -3.6555562 6.6163664 9.222424 -8.109767 -4.178789 -3.0058484 13.060761 4.016239 9.367296 -5.5413866 21.375214 -0.37320092 1.6085906 -14.846036 1.7908083 -4.174143 8.396928 8.8920965	Paeoniflorin sulfonate is a monoterpene glycoside with formula C23H28O14S, originally isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a bridged compound, a cyclic acetal and a monoterpene glycoside. It derives from a paeoniflorin.
440229	-0.7125275 5.2776594 -1.9996837 -1.3986217 -2.0661511 -7.154204 -9.007692 -2.2266912 -0.9672308 1.6328585 9.52708 -8.745712 -0.16533287 17.090267 6.304435 2.4129221 7.290731 1.8085699 -9.737669 9.033082 -3.0934107 -0.35766894 -1.2362351 -6.837386 -1.506935 0.04356402 -2.4768233 13.708314 -1.9881564 0.15970358 4.0799413 -1.8967428 4.904456 6.1567235 1.9327335 2.1520019 0.8866839 2.3166516 -0.5106022 -4.250731 -1.8485876 3.5193427 0.5262042 -6.1991315 4.914288 -8.262223 7.3216815 -7.9928756 3.280189 3.8987086 4.9034643 -4.65124 3.1891823 2.606904 -1.6063517 3.1589413 -4.6620727 -2.066168 -4.883084 -2.644166 -3.736732 -1.6727946 -6.204214 6.348753 1.2964604 -5.5152526 -0.13341108 1.288187 -0.26912472 3.6003327 1.1713477 1.3258213 0.75889933 -0.028182164 0.6099609 -3.8111758 -8.146248 12.624317 9.990621 8.217173 -0.9164837 -5.0655565 -1.6772938 2.5848424 2.8552551 -4.7501845 -2.5355415 -6.779669 14.733648 -5.677668 -1.7877114 -5.321653 -0.64794004 -0.5300677 1.198341 5.096915 -0.7665475 0.8038476 -2.5555582 -0.8657743 0.5417773 -10.646459 -8.014008 -2.9095638 4.562497 4.2021575 -1.3358033 -9.0099745 0.85968804 3.6684494 -3.4764955 -2.9056447 -2.581565 -1.1022819 10.808854 -5.1316786 0.97932935 0.8665372 3.8388703 4.334334 3.9775262 1.1584334 -3.185166 1.135979 10.005834 -10.484663 8.370892 5.7113066 -5.30637 4.689872 2.9596062 1.3363854 -11.272917 2.1604662 10.901151 5.6914296 1.0626154 0.56626433 2.870948 7.6632433 -5.368764 -1.4223629 -1.3600594 3.5475423 6.3185673 -5.824788 -3.7579913 1.5151334 -4.65101 4.3431973 5.0898395 -2.9210916 -12.402246 2.3444352 -3.0881293 3.373109 6.093173 -0.07136635 2.3889608 -7.125013 -7.24302 -0.11902296 -4.906462 -3.2506518 5.024889 -5.5888553 9.284733 6.755369 -3.0371451 -3.5886526 -0.47390652 1.3598657 4.9951053 -2.0644143 2.231361 -1.2866317 0.7878881 5.5385604 -5.4361496 3.0118582 5.083199 0.4442025 -6.399789 -3.4411964 5.752882 -4.6706815 -4.7577167 2.8669984 -0.53044784 4.350998 3.182073 -2.1060197 3.3034034 -1.6437975 -5.8771987 0.92203915 2.9901922 -4.7838025 0.755032 0.4868462 7.806975 -4.85539 4.4821467 2.0745058 3.5259712 2.1899884 -1.6124886 -1.1615069 2.9881876 4.327699 -2.026009 4.077105 0.29730803 -1.0816747 4.829335 1.7917987 1.20785 2.7011385 -2.0362253 -1.2470253 8.051009 -9.427574 -4.3891797 -2.1579673 -5.958298 -4.4631004 6.030569 -3.3305407 -0.171104 -3.7009144 4.4402857 7.417163 2.0406296 -2.7732332 -0.2289173 2.6699424 -2.734654 1.9605274 -1.1717159 -2.058083 -0.79147184 -7.7534375 -4.609804 -0.6502564 -1.549419 -1.4308988 3.978592 1.0027213 -1.8213844 0.110121235 0.28186363 6.62776 7.7266884 -0.0109901875 -3.672418 -0.76806647 2.5699427 -6.878542 1.1143433 -4.804742 -3.8529067 -4.105345 -5.462063 3.680211 -9.43118 -1.9108962 -3.334299 0.89920425 1.077339 5.318389 2.026908 -4.801984 0.06038495 10.675221 10.189917 -5.8518295 4.0017447 3.6810997 -0.71062225 -3.7167666 -13.355864 -6.282461 -10.111981 6.328854 5.9507947 -6.5546513 3.578335 -0.2549439 6.2383013 -0.38923755 0.24936251 0.76530546 10.389889 -3.781726 2.22392 -5.27958 -0.03524471 -3.8168738 2.1691022 7.336529	(S)-tetrahydrocolumbamine is a berberine alkaloid consisting of columbamine having four extra hydrogens at positions 5, 8, 13 and 13a and (S)-configuration. It is a berberine alkaloid and an organic heterotetracyclic compound. It derives from a columbamine.
8086	-0.8187577 2.6660035 0.14677992 -2.7828906 -0.7359113 -0.70737934 -1.5575807 0.8613303 -2.2440197 0.2567293 2.916399 -3.5892003 0.036699034 0.7089226 0.0135795325 -0.40262458 -0.9394679 -1.3535731 -5.607622 1.093947 -2.9935412 -3.268404 -1.2276719 -2.6168826 -1.914447 1.2195835 1.5630019 3.1924477 -1.3068988 -2.4384983 1.537429 -2.0496461 -2.0108864 2.631637 2.5639298 2.8504872 -1.084508 2.3690386 -2.1286547 1.4882876 -1.7461994 -1.7021428 -1.80162 -2.1638145 -1.9714129 -0.46179584 1.1013815 0.25596648 0.1880508 4.3873653 2.651489 1.5295327 0.82658124 0.8882929 0.69021857 -0.015586935 3.4120243 1.5739707 -0.02765497 -2.7559037 -0.40377086 -3.0425553 2.6915767 3.1177585 0.5776124 -0.7103049 2.9762495 0.31971613 -0.44569227 0.025503166 0.8173623 2.8284683 -3.2796557 0.732023 -1.4502077 -0.1522072 -1.010429 1.8577828 1.6115743 3.2582722 -2.519082 0.06993483 -0.7928187 2.1113741 1.4284161 -2.728932 0.79262984 0.7044727 5.4672437 -1.4123904 -1.7294011 -1.0718563 0.23657179 0.5271205 0.2537879 3.0700817 -0.115133196 0.965536 -0.55282944 2.073491 2.736244 -1.5014305 -2.2156858 -1.3746202 0.22018969 -0.5882754 -1.857814 1.2846689 -0.66021436 1.429835 -2.0874221 -3.032986 -2.85606 -0.083822265 1.0357143 -0.28584513 -0.8528305 1.5517806 -0.7239193 2.2602212 0.7717161 0.92270714 -1.8879287 0.71904427 -0.10706568 -2.8504467 2.8289132 2.9993732 -2.2740545 1.1333153 3.7185593 -1.1734331 -2.4615424 1.0861105 1.8920145 -1.8046813 -1.9430542 0.8055622 4.9390435 0.7159227 -2.2980616 -1.0976478 -1.732706 1.8466618 2.4716678 -5.4000607 -1.1289253 2.2676048 -2.3867128 0.57918227 0.117508344 -0.26759887 -4.095783 3.0366275 -0.21635658 -0.22071087 2.2401438 2.881219 1.8821443 -2.0019798 -1.627101 0.09300276 -1.0372478 -3.2795706 2.4415455 -0.07318397 2.4484982 1.464386 0.2639601 0.17457259 -1.39981 2.8933926 0.6449152 -1.2620215 -1.5673842 -0.51490396 3.2308936 2.564815 -3.6912658 -4.35711 0.17031275 -0.56168866 -2.4430943 1.3508208 2.08862 1.425041 -0.13468099 0.9312358 1.3113264 2.4210763 0.5545731 3.4549649 -0.06565283 -1.2650874 0.7389308 0.46753317 1.1224109 1.488642 1.5523108 -0.24077833 -0.0058609014 0.4998284 1.0801551 1.7017605 0.08683705 -1.5636052 -0.52123296 -0.3769783 0.466234 0.2131131 1.3459095 -0.1305793 -0.30440226 -0.67089856 -0.4449791 1.1858559 -1.3407214 0.98011935 1.2126663 -0.18276365 0.23960425 0.24115609 -0.2518198 2.080577 -4.138188 0.20760725 -0.42829752 1.1703246 -1.7099812 1.8776963 -0.21338072 1.977149 -1.4768037 -1.8707138 2.3654284 -1.408616 1.7616917 0.105932064 -0.6338388 -1.4718466 -0.6893792 2.1928725 1.9990909 -1.3506606 3.6824613 0.64001656 -1.9243377 -0.7733283 -0.89367276 1.4258265 2.2607565 1.1245015 0.30147034 2.0640593 -1.3957963 -1.5714242 2.0205011 -0.7476957 0.062434867 1.1072764 1.3803644 -1.4180989 -0.4650177 -0.32117283 1.0453501 2.3916335 3.1352084 -0.30175814 2.6670065 -1.2635827 0.84234035 -1.3652389 -2.1496708 -0.40579638 3.9015107 1.4751592 0.55749583 -0.3142848 1.2061398 -0.37609845 -2.1287775 -0.3388782 -0.32347816 1.3805883 4.5684 0.1741648 -1.7048297 1.6984795 2.7936778 0.18089898 2.2573962 -0.18715912 3.2107882 -3.4432518 -1.1242993 -4.656565 -0.9852481 0.8809302 0.5106776 1.324537	Diisopropanolamine is a secondary amino compound that is diethanolamine substituted by methyl groups at positions 1 and 1'. It is a versatile chemical used in a variety of personal care, cosmetic and industrial products. It has a role as a surfactant, an emulsifier and a buffer. It is a secondary amino compound, a secondary alcohol and an aminodiol. It derives from a 1-aminopropan-2-ol.
8182	2.0910587 1.5316885 1.0133414 -3.1238759 1.8946962 -0.9190192 -1.9712958 2.6370742 -4.1503696 1.9516902 3.734818 -5.080636 1.1195061 -1.5597806 -1.2139026 -2.278014 -1.0574727 2.4269373 -4.3961134 -1.1838057 -2.8933814 -1.6675751 1.3481 -6.627889 -0.6410441 3.4979553 -0.38169107 3.7458975 -3.1431713 -3.06772 0.9173652 -2.6312928 -0.9329814 3.0719671 3.1080651 2.9434016 -2.890027 7.15775 -0.9698622 3.8647065 -1.233386 -5.1340227 -0.036793776 -1.388688 -4.7144246 -0.13155697 -1.2079719 1.3361015 0.8427893 3.2822287 3.2515924 2.0247614 2.7581217 3.1992338 1.5267105 -3.8926244 1.5736027 -1.6318187 0.23108214 -1.6384921 -1.2904979 -6.1074443 0.86227375 7.356411 4.4092236 0.3879385 -1.1170053 -1.5076144 1.3498896 -0.90079075 -0.78275615 -2.488495 -2.5575614 2.8406928 -0.55544066 0.48777336 0.5088382 3.259366 0.42692244 -0.2114062 -3.0237327 -0.26842964 0.4841436 4.4452744 0.8342964 -0.07586696 1.9800261 0.7224382 6.425754 -3.2989306 1.9345697 4.1439276 2.644086 -1.1831259 0.8483534 -0.048865438 0.80930334 0.25960532 4.0414977 4.0876207 2.5057817 2.554996 -2.1798534 0.63396084 -4.782788 3.7693677 1.699332 1.0967443 1.1855478 5.0129094 -2.4508846 3.1839294 -4.0723834 -1.5469273 0.36857337 -0.24598324 -0.44225714 2.4743748 3.6545439 4.429372 6.1231728 2.1714044 -3.2653582 -0.53984064 1.7471755 -7.149148 3.182997 4.812041 1.5858587 3.3415391 6.25428 -3.8367968 -2.5407388 2.6366165 3.1627398 -0.91418546 2.9261882 2.016593 6.447912 0.045680895 -3.8420603 0.89994 -0.5791403 1.8877233 5.250419 -7.236359 -2.8828926 5.3197765 -3.6951804 1.375432 0.9459645 0.104341164 -3.5349796 1.9501103 -3.1037807 1.3501939 2.5837286 5.2297606 7.2901974 -0.33049 -4.7231765 0.99926865 -3.4253979 -3.9037147 4.387714 0.9613967 2.6123936 5.0587716 -2.5635166 3.8980024 2.706096 5.6484566 -1.2381804 1.2047923 -1.637852 0.09620233 6.763521 2.7373502 -6.4385786 -7.124344 0.33908898 1.3262284 -2.0186982 0.8317322 4.2292595 2.1449995 -1.0893234 0.29118943 2.6173823 4.614493 0.2024683 6.613174 -1.9377468 0.15537438 0.15892881 0.42229646 0.21812913 3.5486593 2.87853 1.2392406 -2.783393 -0.7381167 1.3285612 1.8400345 0.30598164 -3.618153 0.28072932 -0.0048131347 -0.4731503 0.6377667 -3.1080303 -0.77432215 3.4892733 -4.902438 0.3009099 -0.36142373 -3.5738513 -1.3767862 3.6683683 -2.1854985 -2.3204195 2.952914 -2.716295 2.538699 -9.451902 1.4135855 -2.7457333 -0.7149592 -3.4827316 3.2007155 -0.0076658875 0.7227665 -2.4937978 -2.63918 0.44157293 0.6896367 5.661015 0.20606233 -2.0457828 0.8758862 -0.8174236 -1.5132864 2.7420475 -0.60330343 1.4983388 1.9776994 2.3492537 -1.2706802 -2.365893 3.626791 2.6216583 -0.8346955 -0.8796964 0.8942777 1.1983929 -1.8013251 2.7566965 -3.104624 -3.9963086 -2.7417083 1.1714132 -2.1942317 -1.4295187 -2.8666086 3.4022083 0.33045965 0.13831127 -4.3306646 4.404134 -0.6686053 -2.1322773 -3.363195 0.6950035 1.1200906 -0.5437461 4.6838446 -2.0971513 -1.5323133 4.733994 -2.2450726 -2.844395 -0.91394204 -1.7303532 -0.7705792 4.608538 2.645015 1.4921631 -0.96616524 2.9518785 3.2013047 4.5140586 1.9439945 3.4154334 -0.3563138 1.9917669 -4.5181108 2.6510465 -0.09442407 1.3968163 2.937635	Dodecane is a straight-chain alkane with 12 carbon atoms. It has been isolated from the essential oils of various plants including Zingiber officinale (ginger). It has a role as a plant metabolite.
8194	1.1390163 1.9852453 0.5043597 -2.9457502 0.88437843 -1.8527248 -1.5214976 3.510768 -4.076465 3.0212474 3.8395486 -4.601048 1.3301604 -0.89547455 -0.90545416 -2.4900603 0.07058984 3.3878868 -5.3774543 -0.87820274 -2.638458 -1.7852101 0.23098905 -6.640398 -1.5188439 3.9518485 0.21963683 5.232662 -3.0440123 -3.0855193 0.39772025 -2.7915425 -0.601951 3.3982563 4.6169286 4.0672197 -2.4196208 7.3981495 -1.2267116 3.915978 -0.7432057 -5.8476543 -0.18106984 -1.1024823 -5.2549453 0.9565656 -0.628747 1.1412206 -0.29092005 3.2342288 3.7359586 1.879035 3.6928267 2.6722507 1.8551474 -3.8791652 0.09435846 -1.4632891 0.28537175 -1.5778264 -1.1230811 -5.4697933 0.4207996 7.0935206 3.3291242 0.8191895 -0.6590904 -0.6474399 2.3945255 -2.3371248 0.10073508 -1.4438102 -2.3702033 3.2815955 -0.86220104 0.6260561 -0.12839982 3.232191 0.883337 0.7412748 -3.8601563 -0.93600154 0.8390964 4.170311 0.5880367 -0.20689239 1.6575433 0.6935853 5.8801346 -3.4493635 1.5852375 4.568041 3.574617 -0.98844105 0.18410657 -0.92498493 0.6099 -0.30562854 3.57711 3.4483879 2.7380204 2.6396194 -2.6934574 -0.12367201 -4.895983 3.2900872 1.2337394 0.95221865 2.3573096 4.4368043 -3.2201374 2.7993631 -5.108529 -1.3617469 0.0731849 -0.34930944 -0.6114392 2.6102014 3.3105083 5.430341 6.4288974 2.4914422 -2.723745 -0.6569463 2.0009048 -8.440519 3.869761 5.3398137 0.46847725 3.170312 6.5469713 -3.9803317 -2.427751 2.186315 3.1120448 -1.6276467 3.0867543 1.392346 7.093975 0.44796535 -3.6378074 0.8246355 0.09345154 2.85671 5.2569485 -7.4761367 -2.8346026 5.819357 -4.7893753 0.41948974 1.4344634 -0.29375434 -4.320758 1.3684273 -2.5854013 1.6290563 2.9194982 4.772538 7.9153376 -0.53774995 -5.489515 2.4008646 -2.9102552 -3.9894755 4.5431833 0.77646714 2.0506597 5.548163 -2.704448 3.4880264 2.3216128 5.3716664 -1.128041 0.67237735 -1.628233 -0.37704575 6.979294 2.1594505 -6.480876 -7.0510097 0.6376933 0.865946 -2.323563 0.6661549 4.0813975 2.0596874 -1.4102473 0.083399065 2.829247 4.1531067 0.89915866 7.0880313 -1.33712 -0.17958264 -0.24258773 1.2813575 0.77031654 3.6699212 3.1527455 1.391523 -3.8188953 -0.8071494 1.9963984 1.5819614 0.84664494 -3.5115674 0.39348072 0.42830336 0.30577475 0.24614662 -2.832641 0.15407753 3.6914628 -5.8125696 0.3566283 -1.9529866 -2.9112098 -1.3114032 4.2284393 -2.58116 -2.4595795 3.8649557 -3.0016294 2.768232 -9.22454 1.8843906 -2.9326653 -0.58410597 -3.8735948 3.7053065 -0.37149307 0.51907307 -2.562598 -2.1358285 0.47916722 0.29262048 5.672883 -0.84174883 -2.2106106 0.14449018 -1.5010239 -1.6470373 2.334513 -1.2687737 1.2276776 2.3669846 1.2601565 -0.8562773 -2.5397425 4.849869 3.1566367 -0.8463405 -0.3254576 1.8128912 1.2094223 -2.3236806 3.5556476 -4.053589 -3.6607122 -2.1042707 0.8968051 -2.9513435 -1.2979244 -3.1847591 2.5022657 0.40493026 1.1931505 -3.863319 4.6975126 -0.76229465 -3.0736058 -2.95886 0.20773187 1.1369003 -0.4906981 5.5874324 -1.6700412 -1.5975045 4.6447763 -2.7475307 -3.9821026 -0.5522007 -2.4204147 -1.0914603 4.931229 2.2544954 1.0600818 -0.8483888 3.8560314 4.2457724 3.9040809 1.3390999 3.000244 -0.010527313 1.5488346 -2.9593186 2.9019032 -0.05709564 1.9542304 2.4961395	Dodecanal is a long-chain fatty aldehyde that is dodecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It has a role as a plant metabolite. It is a 2,3-saturated fatty aldehyde, a medium-chain fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a dodecane.
439383	-0.19641551 3.1955647 -1.7663043 -0.0025536418 0.13130543 -3.3072166 -3.3143659 1.5332875 -1.1929266 0.51362926 1.8024144 -3.2393167 -0.041097265 5.7199793 0.22342886 0.91846186 3.1524618 1.9226012 -3.2207744 3.6045089 -2.6388388 0.45685744 -3.1769977 -2.6863253 -0.83437157 -0.6781844 -0.55791396 5.4176517 -1.7354244 -1.4997936 0.2412541 -0.68336606 1.3417804 2.1255705 2.4879465 0.69179904 1.9857883 0.25323752 -1.3958721 -0.5713718 -0.8825708 1.6775273 2.2500262 -0.5169827 -1.4738576 -1.9790972 3.4289744 -1.3491787 0.4516373 0.9519833 3.0077333 -0.6131445 1.1264232 -0.07630913 -2.1129117 -1.1106054 -1.6009786 -1.8054608 -3.1668258 -1.0201964 -0.08988729 -0.2166311 -1.1764106 2.3858488 -1.1284268 0.5382208 -1.589627 1.370193 0.5903356 0.11718431 -1.049835 2.1087134 -0.018958569 -1.046131 0.67130333 -1.3990208 -2.9903817 4.5102797 3.1617553 4.1185813 0.2627697 -1.8505914 0.4716125 3.5051944 -0.19556653 -2.2822473 2.6606977 -2.5694456 5.258653 -3.5379555 -0.7812417 -2.455573 -0.74676216 1.1154646 -2.0087967 3.3996565 -1.958714 -0.12098635 -3.1403906 -0.5347968 -1.7553452 -3.2529056 -4.531833 -0.4828927 4.0174727 0.7336273 0.29510847 -3.7960544 -1.7431227 3.4768355 -0.71749943 -3.1663234 -0.8332718 -1.3687798 6.418441 -3.6922255 2.396092 0.9148123 2.9211662 3.2847524 -0.12068504 -0.379021 -2.8273392 0.7173462 4.6189923 -4.414907 5.0439277 3.1938872 0.8534825 4.02954 3.1822443 0.41052818 -6.1983495 3.3056881 5.574663 1.4552605 1.9062579 -1.0192343 1.845875 5.3999104 -0.6240573 -0.6756202 1.4164559 3.338584 4.856749 -0.6520676 -1.878348 3.9356942 -3.4662752 1.6997766 2.3731833 -0.18081364 -6.497751 -0.32539448 -0.4050081 -1.555778 2.4210663 0.03739796 2.1644661 -4.339102 -1.663676 0.7818601 -5.164672 -2.2193942 -0.2612396 -4.6770873 5.506332 2.2385616 -1.8729433 -2.955428 -2.228987 0.014114857 4.0549994 -1.4156878 0.62453324 -1.2921298 -0.75738156 2.369669 -1.999481 1.5837502 3.637094 0.013115257 -2.5501618 -0.88204837 3.7660527 -2.7988968 -1.2078903 1.051677 -1.4408277 0.7002017 5.8960958 -0.5154623 1.8878362 -1.3789184 -3.0022578 1.007609 1.9503716 -1.1413238 -0.73937374 0.9260541 3.8367138 -4.542565 1.9666605 0.7822812 2.3407898 3.5881274 1.7488347 -1.4312993 1.7502885 3.5627842 0.5848575 1.488348 0.30122188 0.7246982 3.4417543 1.5480542 0.42706254 -0.708719 -3.2440412 -1.0161922 3.6518455 -5.7723465 -2.3265402 -3.2746372 -2.7193356 -1.7038537 0.09708418 -2.7591503 -0.30889493 -0.935773 -0.8010511 1.5526507 1.9780706 0.43481597 -0.60841435 -0.23001418 -0.78026515 0.51997733 0.21736717 -1.2565845 -0.38511044 -4.913992 -4.2271976 0.25830954 -1.6678355 -1.6207635 1.3846446 1.6594399 -2.2619958 0.65322423 3.6372216 4.000474 1.9585726 0.1315301 -3.4693823 2.3941257 2.7097397 -4.952963 0.41140655 -2.5428572 -2.9031076 -0.30128232 -3.9946673 0.61312556 -5.1558437 -1.2190539 -0.77440333 0.36354735 1.7855595 2.6697373 1.0686934 -2.1382797 -1.2459638 5.2153306 5.5367455 -3.011236 1.1312165 0.39134097 -2.8693795 -2.7879732 -5.2857194 -3.2607648 -4.5309806 2.8744688 0.9342032 -4.442863 -0.3720341 -0.68113583 3.2089262 -0.38085714 0.6786091 -1.0748034 5.9694257 -1.7092068 0.23185198 -3.7132118 0.31819615 -1.265918 -0.11208631 3.0509613	(S)-6-hydroxynicotine is a 6-hydroxynicotine. It derives from a (S)-nicotine. It is a conjugate base of a (S)-6-hydroxynicotinium(1+). It is an enantiomer of a (R)-6-hydroxynicotine.
70679048	1.6640542 2.8577185 2.9769504 -6.175838 0.95292175 -4.830029 -2.0935287 4.1685877 -4.6245503 3.0658379 5.884808 -7.650778 0.2116178 -3.6119452 -2.558714 -3.1303453 -2.538072 3.474969 -6.930417 -0.47194773 -5.730978 -3.9035938 -1.5026293 -9.885196 -1.0003848 6.0376825 1.0084782 5.146049 -3.7583292 -4.4229164 1.0239296 -5.4253497 -0.99485755 4.4619074 4.9661255 4.5548263 -4.184034 9.982212 -0.8512764 6.2414823 -2.4392583 -8.2404785 -0.5266764 -1.6175748 -7.000655 0.7456976 -1.6029687 3.1330192 -1.4263906 6.014032 6.0494676 2.2174993 4.417837 3.9613202 3.1645894 -4.9555597 2.2893553 -1.3060733 -0.09174314 -1.8515671 -1.5624051 -7.7842116 1.8384359 9.249679 3.0047646 0.8639791 0.077687174 -0.90512455 2.1976545 -0.6343277 -0.9409808 -0.42740357 -2.9348807 3.3484123 -2.141112 -0.20363183 -1.074671 3.7043862 0.43334597 2.2654722 -5.4166484 -2.1407971 0.2869218 5.6277037 2.3837492 -1.275283 4.0991426 3.3035085 8.18447 -2.3313136 2.125472 4.9889746 2.9986567 -0.51369053 -0.24324156 0.48201677 1.0151917 0.4463825 2.6241663 4.631989 3.8780406 3.7760298 -4.158177 -1.2289284 -5.769841 2.792092 0.99020404 1.7393546 2.0929427 6.115416 -3.2704716 2.5945446 -5.5821614 -0.8599599 2.3124838 -1.1974328 -0.8089585 3.0288134 5.044591 6.568446 8.212321 3.0838711 -6.7656956 -0.9940798 1.9063307 -9.792146 5.739681 8.340019 1.5141916 3.3572073 8.775192 -4.010581 -3.8132083 3.674427 4.9632516 -1.309876 3.5218391 1.9197577 11.272464 -0.8881625 -5.5036783 0.92948127 1.5449703 5.1983013 8.980422 -11.03031 -3.2080383 8.374621 -5.511133 2.0689049 2.2196677 1.2406089 -6.108967 1.5066133 -2.7723408 2.5045242 5.553294 7.6740646 10.3372755 -0.23067276 -7.5909176 1.7768152 -4.081692 -6.145568 5.238826 -0.49393123 5.4200163 5.9415455 -4.5048966 6.413639 2.7486637 6.813122 -0.6528611 -0.50559646 -1.9787711 -0.7745656 11.161612 4.722988 -9.210212 -11.154321 1.7081527 1.3260822 -4.054634 1.4063821 5.6072383 2.5656326 -1.6125753 0.7749035 4.274205 6.9457026 2.5982003 10.630415 -2.5522513 -0.99147403 -2.0458379 1.5726008 0.3595234 5.292979 4.153119 1.5527034 -5.3205237 -0.5721512 2.8120272 3.2489395 1.4464192 -5.334109 0.7027299 0.6446282 0.14524348 1.8098431 -2.808351 -0.7794492 3.2519004 -6.135859 0.17329188 -0.30790758 -6.040354 -1.1762115 6.7190866 -2.8628497 -2.086797 5.2696147 -3.394652 4.0598392 -13.588294 1.2983159 -3.9521806 0.28143755 -5.8006496 6.411875 -0.35833162 2.2823222 -4.946058 -3.3145232 1.9121857 0.07290863 7.851211 0.51011074 -2.8448365 1.4419714 -0.05797675 -2.0057504 2.3287172 -1.8424207 2.8306756 1.2502033 0.56222576 -0.9891452 -4.222671 5.9352856 5.0189233 -0.273719 -0.92877287 1.9759215 1.3546846 -2.5839171 4.2619815 -7.1490016 -3.45553 -2.5244334 1.0160434 -4.917387 0.45013818 -3.154366 4.7591295 0.39161533 1.7901152 -4.561207 7.3280907 -2.6036441 -4.0697155 -2.3856142 0.8332155 1.7258995 2.5780954 7.36492 -2.7031336 -3.0940514 3.8193955 -3.47278 -3.9007177 -0.70927936 -2.979671 -2.106461 7.4303203 2.0838554 0.30678278 0.41731685 5.6809983 3.914075 7.677997 2.2063494 4.9324765 -1.3586204 2.3231878 -6.9195027 3.4689236 -0.3965767 4.2734547 4.4524393	3-dehydrohexadecasphinganine(1+) is a cationic sphingoid that is the conjugate acid of 3-dehydrohexadecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a 3-dehydrohexadecasphinganine.
45266589	8.300858 19.782251 6.9094214 -9.092001 5.5546613 -24.925232 -4.183443 17.20123 5.205814 13.577028 16.7304 -13.648212 -2.1692343 5.9579678 4.40428 -12.733675 4.821143 -0.54537904 -30.698961 11.602977 -22.762205 -19.241323 -19.493397 -17.780104 -16.63089 9.203998 5.1288166 17.440273 -8.777699 -16.642246 -2.7415276 -4.7373195 2.9739738 16.714476 18.841919 8.35228 3.6215894 20.932674 -0.2900357 8.1349125 -14.902464 -1.6581857 -2.8965037 -8.116577 -18.958223 1.9045547 7.812181 -0.092820376 -5.210695 7.53479 23.871344 -1.0221912 14.883991 12.16892 19.681032 -5.7037826 3.9473815 -3.228443 -9.595781 -11.540339 6.2632527 -12.674365 8.635967 13.182342 -2.7284164 -0.71990675 8.393225 1.1853029 6.4566774 1.1736797 1.3987057 8.580922 -20.278877 6.7002115 -3.712981 1.213036 -18.84544 6.4349403 5.6574874 6.1430774 -9.150381 -13.355685 -2.3039234 7.144988 3.1302416 -2.3861594 12.150531 10.837114 15.220553 -8.205999 -4.594969 1.2476076 6.1929097 3.6658828 -8.523149 0.7035965 15.777884 -2.0366151 5.4602423 3.8347054 10.462835 8.446065 -11.350598 -2.4627187 -5.294522 -2.933013 0.87876934 -3.3911657 8.743864 22.263166 -18.769718 -4.061017 -13.0428915 -1.8880817 15.6460495 0.44444448 -1.5354049 -0.7580558 14.228861 13.671089 21.224768 -3.5444415 -25.920004 -1.3421577 11.308169 -24.38234 28.773129 17.067377 -1.086585 20.597727 14.378371 -1.465451 -17.524942 18.105158 24.779804 2.2405217 8.860368 -0.58151364 29.200819 14.519971 -1.0456214 -6.0999165 4.139817 18.352022 28.400927 -24.426826 -4.537078 27.400602 -22.194323 3.2839496 15.270783 1.88142 -23.875957 0.62666935 -5.7876787 5.105226 19.5676 21.34811 24.022562 -10.242836 -16.41068 3.5744321 -20.588943 -12.4381275 10.092079 -13.786028 27.126568 12.817757 -19.644669 0.6343241 7.4511847 12.623964 10.914438 -6.923596 1.586288 -7.601981 24.98833 10.878056 0.13728505 -8.437937 3.5627122 -0.6510234 -8.088146 -2.2450686 12.319912 0.65488386 -4.1233993 -1.8897822 3.9591174 1.82009 16.09188 15.402535 1.6708748 -2.888883 -9.837754 4.484398 3.0938604 -1.6146177 -2.644149 -2.5845604 -12.026583 -11.18428 11.999283 19.337322 2.2749891 2.4480922 3.5581279 -1.7089922 13.733011 14.076687 1.5319142 2.6259325 0.14625531 1.9958262 0.4367885 9.533104 -6.8072457 5.876129 14.541507 0.33036634 -2.3483586 -7.256239 -10.550831 8.37546 -19.294207 -10.774782 -3.2150931 0.51241237 -1.062297 -1.4416867 -2.0988677 13.216328 -7.59086 -7.753953 2.5563645 2.1776538 20.82506 -5.2911158 -1.6660346 -3.66331 8.755631 -0.41804278 -1.9035302 -7.948574 13.795711 -2.0166988 3.875627 -5.231505 -3.98844 -0.38754088 15.832561 7.6188345 5.1166105 0.2798962 -2.7391613 8.13149 6.772405 -20.176868 -5.4569798 -6.0270925 0.30242693 -9.948985 -1.703729 -3.909714 7.337548 -3.44618 4.891218 2.7346354 11.328634 -7.63887 -1.7911494 7.138293 17.169504 1.5826795 22.547255 6.2743273 -0.21481006 -14.086463 -0.3345014 2.6825259 1.2005461 -7.121145 -9.4840555 -1.3259557 15.233944 -8.387701 -0.04779496 -8.002635 8.943487 -4.6326194 20.37676 1.4998152 15.632802 -6.382487 4.3464193 -18.07913 -2.565396 9.10095 8.397194 8.836161	Pimeloyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of pimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a pimeloyl-CoA.
182230	-1.302261 2.035963 -1.0568253 -3.8202446 -0.8039819 -5.398086 -0.19959143 2.2131078 -1.2257951 1.4452631 1.6501688 -4.2595196 -0.17002492 -2.614572 -1.2138758 -3.2894151 0.4254536 -1.6739764 -4.5157995 1.6883854 -2.5620427 -3.6956482 -2.1914303 -3.4204543 -1.1720037 0.85667384 2.5640194 2.207577 -1.7326984 -4.591321 -0.33780542 -2.26604 1.0204121 4.274908 1.8457218 2.4013393 -1.605584 2.5424266 1.7831522 4.738911 -1.4715604 1.0749857 -0.68492395 -1.1627382 -5.5499635 0.18593946 -1.0606772 2.5214992 -1.7540447 4.107634 2.3633585 0.7694854 0.87509704 3.21763 3.3718903 0.05042903 1.3752824 0.4365622 -0.34470543 -1.7004907 0.8817346 -1.9398773 3.0771115 1.9032025 -4.240264 3.1541626 3.4119527 1.4787574 0.66050076 0.9076864 1.8730234 2.9471478 -5.067879 -0.22883852 -2.367469 -1.1820371 -3.2076502 -0.22831897 0.8582246 3.3698604 -4.3767037 -3.2936127 -2.8317735 3.4591873 3.356995 -2.2457564 -0.27932933 2.4063392 2.377447 0.66851133 -1.1526152 1.2261353 -0.4514074 3.4387383 -1.05329 0.34955823 1.3994719 -1.3248261 -2.1306772 0.036397398 1.9931623 0.4311701 -3.1509562 -2.5301843 -0.7432346 -1.2843819 -1.8889443 -0.3391266 -0.2083456 3.1989048 -2.578528 -1.0909492 -3.2977273 0.63250715 1.107874 -1.8162256 2.0089407 2.9950016 1.309244 3.8045802 1.2090435 0.25727215 -1.749377 -0.7784766 1.1587837 -3.2440107 5.714428 5.440692 -0.8695306 1.5267112 4.6033654 1.2155094 -4.3381925 4.4735794 3.395233 -0.77692014 -1.3038539 0.29891515 8.842678 1.0367087 -0.8609781 -1.8103735 0.51246816 3.8610013 5.3120065 -6.1264157 -1.8047127 3.408378 -3.73971 0.24424565 0.49205 -0.054134965 -3.6714945 1.3703971 0.5660492 -0.38633963 4.9613404 2.4876883 5.221525 -1.6811057 -6.583453 0.16915868 -1.4973153 -3.491263 1.0112909 -3.5405111 5.816257 3.0548022 -4.1318808 0.5476272 -0.42732513 3.2792373 1.8722111 1.2205441 -0.09793709 -2.4109294 6.8289204 6.0841227 -4.5027027 -6.1435466 2.6279392 -1.6488018 -3.6473405 2.2364604 2.7498453 1.9078941 -2.529385 0.6583757 2.3316662 2.7794936 5.00148 4.050102 1.6777295 -2.2491019 -1.934104 0.8480947 2.6564937 2.2706873 1.5032616 -0.45151618 -3.9220736 -1.4303056 0.5823283 3.4609706 -1.2837492 -1.6490387 2.9427476 2.0009775 2.173103 2.773605 0.41562814 0.604496 0.1537948 -1.8172984 2.8182557 1.4283811 -3.8514578 -1.1389579 3.2062023 0.82093775 0.21836734 2.59853 -3.9966624 2.4823115 -5.2867703 1.1487318 -1.7779654 1.7359314 -3.9732852 3.0520544 -0.22892438 0.85250497 -4.9787846 -1.872438 1.4083809 2.5758898 3.2181914 -0.75240874 -1.519014 -0.43493715 1.7516829 1.821192 -0.8543599 -0.5951605 0.38324696 -3.0446687 0.46166715 -0.04954256 -2.1105049 1.0798509 4.4402328 0.8833579 -1.4881809 2.7074523 -1.021886 1.116035 3.9019659 -2.112515 0.77990115 -1.5329 0.76492995 -4.286045 -0.41228876 -0.24876302 0.8443228 0.9118718 1.7245857 2.2192092 3.687397 -2.8472679 -2.2150788 0.5377252 2.9019768 3.4874315 2.6832337 0.49686432 -1.1581873 -0.10081454 -0.6916793 -0.4477695 -3.5398583 0.78404915 1.3082076 -0.21181794 3.2249274 -1.3314492 0.4312959 0.28566772 2.3412418 -1.012777 6.2795973 -1.9283868 2.8918626 -1.7399287 -1.0202067 -4.625055 1.0767437 0.038707487 3.4090612 2.532836	N-acetyl-L-glutamine is an N(2)-acetylglutamine that has L-configuration. It has a role as a human metabolite. It is a N-acetyl-L-amino acid, a N(2)-acyl-L-glutamine and a N(2)-acetylglutamine. It is a conjugate acid of a N-acetyl-L-glutaminate. It is an enantiomer of a N(2)-acetyl-D-glutamine.
21578908	-9.681844 15.108306 7.983797 -7.4509377 -1.9923306 -40.027657 2.7099204 -0.7088047 17.86478 8.874042 4.9868655 -10.935083 -17.936926 8.304942 7.893352 -4.920707 8.679256 -18.351896 -46.69525 22.129593 -15.171306 -31.892286 -21.512379 -11.940325 -15.737596 3.9274788 8.222593 13.858005 2.3368156 -16.46475 7.4166164 -8.49331 2.6574264 18.315014 31.861303 5.1719437 -10.846428 21.767416 3.4684591 3.0255728 -17.889524 7.604032 -4.755559 -0.77285093 -8.436976 -1.8036797 -2.1978734 16.32173 -2.7912722 42.41335 17.34453 -4.569595 20.366283 5.399746 31.217354 -0.7957611 -3.182931 21.636047 -7.9760942 -6.716535 8.24269 -15.804376 9.044704 13.179127 -15.065716 3.3863344 13.882777 6.1541224 -0.5739036 -11.122306 1.228442 11.345209 -25.51651 6.7137547 -5.44088 -11.785827 -35.655224 19.523928 0.6444314 7.954696 -25.237871 -14.261018 -10.929033 9.255829 14.53564 -9.784021 17.055502 7.3675275 21.986917 -4.529246 -4.565656 -0.8143185 -1.0575724 10.98357 -4.0455327 -3.8115094 15.060462 6.2527957 -0.9690965 -5.8467083 21.54302 -1.8380766 -26.424706 -5.223935 13.638441 2.9305751 -8.819326 3.9251564 2.0346248 12.939628 -16.893372 6.3995357 0.3557744 -3.372639 27.749025 -19.252735 -8.700227 14.815884 18.797537 17.75307 16.760977 9.203034 -21.587238 -6.175064 15.431354 -37.18387 36.076748 21.538494 -23.385727 16.598042 3.6947906 12.171551 -29.444363 35.815285 40.162342 5.2041006 4.692646 -7.2177505 39.75949 24.757772 -16.431269 -3.2838707 5.837933 13.107717 44.68453 -23.44802 -12.831216 33.750397 -25.60848 2.7594311 13.7007265 8.169236 -23.24092 11.579766 2.7921832 7.871663 35.129467 21.183237 41.64082 -10.293811 -38.51618 0.47596174 -18.582468 -5.2061844 12.102584 -5.0728507 52.95818 15.737419 -23.95441 3.9797835 14.8486805 25.095707 16.164278 -3.420864 -8.452652 -1.7675167 33.61444 32.66292 -11.423104 -13.350688 -18.208092 2.4954834 -20.485039 5.3179574 3.7748377 -4.824118 2.7031708 -11.524436 10.417558 2.5252457 15.629106 12.817298 6.0446973 8.976684 3.1197407 11.740148 6.3669176 3.898234 5.6071205 3.933297 -0.6156355 -2.6129613 11.619851 27.324684 10.195241 -2.378195 -2.686952 2.1610837 0.31973323 13.403879 5.6194706 -7.182547 -12.416995 -6.6823263 -9.582339 19.102608 -6.99385 0.1026858 11.926103 -8.923246 -3.7057295 4.024228 -3.9652276 19.739836 -12.563242 -14.493721 -18.82448 10.893524 2.0890255 15.610058 -0.98828614 5.411167 -0.31762657 0.19148684 -0.22868115 1.3073854 17.884659 -0.8048645 -29.689098 -12.203147 -2.2399366 0.1870458 1.5398493 -9.552086 18.933195 4.3141003 1.1458471 -13.349886 -7.777633 -1.4839915 10.407643 8.22527 -8.859762 12.641908 9.765829 10.141629 3.5406191 -26.223118 -9.571626 8.4523945 -9.331865 -14.295913 3.8098512 -4.5812087 4.677887 -5.3554187 12.820571 13.101126 23.776451 -9.646471 2.1847777 -1.3702143 1.4703792 3.3247867 31.058449 27.060614 -5.9220095 -13.599569 14.115524 13.05583 -4.0218024 -1.2587233 6.9312735 4.2203355 23.36568 -16.3067 -10.927819 -3.9619994 25.330849 6.510915 16.42626 -13.289931 35.693474 -10.350472 6.251001 -34.527874 -8.914942 -5.68037 18.4673 8.724578	Alpha-D-GalpNAc-(1->2)-alpha-L-Fucp-(1->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Glcp-(1->3)-D-GalNAc-ol is an allergenic amino pentasaccharide which constitutes the minimal structural unit for eliciting sea squirt allergy in the skin of susceptible patients. It has a role as a carbohydrate allergen.
6961	-2.4154878 3.6836252 -3.170304 -2.445042 -2.2851474 -6.5976477 -2.0906835 4.756554 2.4435236 -0.17108387 0.27830532 -5.726936 -1.1445199 2.307158 2.679125 -0.45376325 3.2871804 -0.12916288 -6.5834885 5.384779 -3.0129921 -6.0651207 0.07529733 -8.138334 1.1638036 -1.4139327 0.69773036 2.7028694 -3.2734656 -5.5806894 -0.72096443 -2.4038882 3.2277386 6.4431415 1.3226467 7.0909643 1.874747 3.7317028 0.9547926 4.4866347 -4.1716156 4.4298987 0.6964903 -4.199716 -2.4201221 1.0732174 2.5949593 0.21509424 -2.7043364 4.316527 6.0071607 -0.38688245 0.48035905 5.327907 1.5845613 -1.258064 -2.6983566 -2.7160423 0.026583582 -1.292001 -0.08899574 -3.3240528 -0.6759222 2.8917704 -4.9172287 3.1473706 2.611194 3.365454 -0.17191888 2.664743 3.9096153 2.387897 -4.010672 -1.9802661 -3.3650434 -2.0491796 -6.317315 2.7280188 6.0697713 6.1636105 -0.46964097 -4.929574 0.6906776 2.6913466 1.4987129 -2.1740174 -4.55452 1.9864728 3.3690956 -0.94909334 -1.3568797 -1.8835992 0.26757962 3.665911 0.102679364 -0.11440441 4.06156 -3.5696259 -5.873131 -0.66628593 -0.6211033 -3.1404147 -5.4190946 -2.051258 2.5839643 -1.1208925 -2.4480276 -2.2346845 -0.3336278 1.266566 0.20558149 -0.9781388 -2.8207781 -1.4025613 2.5207753 -1.2956376 2.2394226 3.290913 2.4331248 6.102073 2.3188236 -1.6448586 -3.6359267 -2.7990816 3.1452012 -1.6178044 6.819051 4.4346056 -2.1135015 -0.034035977 4.03662 2.8632364 -7.954805 3.3990264 6.194757 2.7323544 -1.0055832 -2.863874 7.683957 6.632301 -1.2719237 -2.1527665 -3.6383672 1.5165123 7.3885937 -8.557876 -3.398259 2.538684 -3.0168054 2.4090624 2.9319425 -2.9872253 -7.063821 1.0503716 2.0156746 0.6049664 7.455886 0.29324824 2.3786824 -4.145279 -4.375903 -1.7937026 -1.7061875 0.12210216 3.254817 -6.4174147 8.345824 2.6403437 -5.957002 -1.5491816 1.1805792 -0.33368924 6.202508 -1.2396688 1.418501 0.7687217 6.214318 5.1939597 -1.521846 -0.24751732 5.050024 -3.7114742 -6.5301495 0.12640499 2.5265555 0.010669261 -5.358909 1.0582472 0.4785918 0.9204212 4.7384477 0.018551469 2.0197225 0.13788828 -5.0343513 -1.7254905 3.0861406 0.15549317 -0.5598513 -2.4888542 -4.958161 -2.2464979 -1.2069775 5.3447638 -3.016376 0.14578351 4.782645 -3.1384878 4.935317 4.557072 -1.3257103 4.234985 0.7808206 -0.44907334 8.15898 -0.79805756 -4.815523 -1.2475326 4.2301936 -2.7496588 -0.86325073 1.5220473 -8.548542 1.8862643 -6.851737 0.0034592822 0.28576294 2.7797186 -0.38675314 -2.236494 1.6180955 8.224276 -3.13049 -2.5245252 -0.6839381 1.0571592 0.4516288 -0.25496462 -1.5957885 -0.20349267 -0.058718894 -2.2404046 -3.2348251 2.904814 -0.50549996 -6.650493 3.9066179 1.8619009 -4.201155 -0.0814807 6.4461565 2.4370334 0.73860025 -0.3579296 -3.5232809 -0.13903508 4.5830884 -4.448106 3.6463115 -4.744147 -1.0062693 -4.320004 -3.2766776 0.3104996 -5.432186 -1.5105882 3.3121023 0.3098557 1.3207407 -0.53266513 2.293019 1.2167956 3.1781898 9.581343 5.7806683 -2.4486084 -0.008419573 1.3798372 -2.428919 -1.1211714 -4.835302 -0.91542363 1.0203685 1.8209455 2.8577986 -3.8003669 1.924807 -0.6105717 1.9586691 -0.57368654 5.4288096 -3.0558546 4.188328 -2.7362053 -0.11164259 -5.367276 2.5500083 -1.4106522 3.551002 6.0389752	Pyromellitic acid is a tetracarboxylic acid that is benzene substituted by four carboxy groups at positions 1, 2, 4 and 5 respectively. It is a member of benzoic acids and a tetracarboxylic acid.
13050	-0.16307789 4.794296 -0.029662006 -2.4850035 -0.4021852 -4.621862 -4.5723724 0.9565795 -3.5807142 1.8495203 4.2664127 -2.7097723 1.0280408 1.6334819 0.8090532 -1.0914057 0.3709681 0.3967876 -5.2349935 2.6959229 -2.628474 -0.7100565 0.42093056 -3.2917747 -1.2897208 -1.4049253 -0.51225036 3.4000592 -1.3526251 -3.594836 -0.48361695 -2.2102954 -0.5474278 1.6162716 0.8454932 2.227594 1.1079091 2.0804598 -0.20742854 1.365773 -2.5536313 2.3419094 1.0650295 -1.9509432 -2.5547009 -1.8734617 2.5705996 -0.6481689 -0.9650667 2.103827 4.629293 0.969864 0.440995 0.7575443 -0.51055616 -1.2363536 -0.13191989 -2.06242 -2.4726245 0.30054533 -1.3609024 -1.5232986 0.63239056 3.5182118 -0.12645704 2.5281515 -0.1124289 -1.0531685 0.1502964 2.0060716 -0.98234105 2.6639817 -2.2345304 1.2369207 -1.5923868 -0.06361817 -2.6591108 3.609181 0.9940529 3.9967654 -0.5093281 -1.2218579 0.8633062 0.99286276 -1.044029 -2.1315558 1.8312654 -0.32838485 5.5539994 -0.27006298 -0.53079623 -3.2013135 -0.5657398 2.1616824 0.5212121 1.5445863 0.2756224 -0.07461613 -2.824899 -0.21310118 -0.496716 -0.9761666 -2.1416712 -2.3418202 0.33074492 0.19530758 -0.34194785 -2.1548147 -0.49703488 1.4676284 -0.49249142 -3.9851189 -3.843624 -0.76306653 2.6154919 -1.3468285 1.2160898 1.8942189 0.5298276 1.5200278 0.5030043 -0.16926387 -3.186324 -1.1831648 3.8573601 -4.0028605 2.789296 4.166939 1.449618 0.4962139 3.8844004 0.7856977 -4.693654 2.6263895 3.1361375 1.5141696 -2.0411925 -2.1531112 1.5709891 1.1572506 -1.9129363 0.5995283 -0.8516921 1.834534 7.0567293 -5.2625413 -0.29510948 1.233696 -2.6098192 1.9404634 4.0108113 -2.4754133 -6.4611664 1.9272699 -0.28449112 0.6915411 2.2620482 1.292483 2.5528553 -4.36576 -2.4835851 -0.24647313 -1.996011 -2.2070127 1.7675258 -1.31452 7.5174823 2.6908057 -2.862267 -0.7311761 0.19484456 1.2431277 2.521179 1.1785562 1.0363367 -2.3480048 4.8957863 1.7307539 -4.7189507 -3.0127125 3.835899 0.11630291 -3.975111 0.435295 2.369895 1.1427178 -3.9851072 1.857162 -0.5465873 0.6432936 3.2161784 1.091157 0.085210785 -2.4199028 -1.6818941 -1.475558 3.3329227 0.9997996 -0.591953 0.30676514 -0.80176103 -3.870163 1.1640729 2.7025204 0.8994476 -0.2959658 1.0564666 -0.26853168 3.4583604 2.6416323 0.38594845 1.6535734 0.9734559 0.28904098 1.8447752 1.8925629 -3.019311 0.8975166 1.7952986 -1.1142557 1.0539387 -1.9541448 -2.9389346 -0.68759733 -6.839134 0.99288464 1.5243602 0.9196977 -1.1403009 0.099689424 2.5439754 4.8701367 0.32851925 -1.8998129 -0.37394956 0.46028677 -0.22651201 -0.22939603 -0.78442997 -1.3734493 0.053467672 -1.1832187 -0.112008065 -0.21569726 0.32832116 -1.8658904 0.5348785 -0.54908586 -3.3378305 1.73311 1.565424 3.6657598 1.3909045 -1.099048 -1.8544902 -0.12338665 1.7080778 -1.9645909 0.4077227 -1.5890254 -0.5176552 -1.01506 -3.2693572 -0.3349174 -1.2149851 -0.70554686 -1.3180509 0.47102684 1.712489 1.074066 1.4039836 -1.8995665 0.7416054 3.3307095 5.975529 -1.0343184 0.6412568 0.99640393 0.72265327 -0.5127598 -3.727277 -3.4022408 -2.8868024 4.3668537 3.2391746 0.1064837 3.1595135 -1.3103865 2.315711 0.11974938 2.759442 1.1057396 4.308463 -2.6865656 1.085255 -3.9521587 -0.29849684 0.29202825 0.4749279 2.8511195	Ethyl hydroxy(phenyl)acetate is the ethyl ester of mandelic acid. It is an ethyl ester and a secondary alcohol. It derives from a mandelic acid.
40638120	0.61356336 3.4957554 -2.141488 -0.95868444 -0.7656407 -2.5250258 -5.802187 -0.85410315 -1.7135997 0.8758837 3.9896014 -2.5670931 -0.37531555 5.184558 1.9216772 2.5135186 3.7613173 1.0264193 -3.8377962 3.907248 -3.840413 -1.2908852 -1.6689562 -3.5297372 -0.31882152 1.8792329 -1.8642341 5.6799088 0.15918551 -1.2302533 0.2860483 -0.6855724 3.1726985 3.4294152 2.0413349 0.74322915 0.98710924 1.3225119 -0.80278456 -0.9412857 -4.0106435 0.09094149 3.0695012 -2.3110445 1.9698634 -3.1139064 3.5607357 -4.572941 -0.6418187 1.5460747 2.2821076 -1.5545149 2.9323137 0.18336207 0.7149403 3.1487439 -2.4793894 0.34204018 -3.5117846 1.148012 -0.9506139 1.0473324 -2.4226308 3.3240044 -0.015016019 -0.62162155 -0.55033845 2.2723727 -0.84792566 0.45578307 0.12182138 3.5539656 -0.82995963 -1.6114383 0.35574856 -2.5729156 -2.0766263 3.8467507 5.5295253 3.6946597 0.5100438 -1.5974606 0.2252099 1.7966433 0.6048143 -2.9946165 0.53863734 -2.219996 7.0435314 -2.4388573 -0.19603638 -2.8796754 -1.7296646 1.3090374 -0.8764518 2.4115572 -2.458097 0.49155778 -3.0116425 -0.87130606 2.4038575 -5.662223 -4.7045465 -1.0756661 3.7911878 1.0429211 -2.2517495 -3.2405853 -1.4608461 3.7482083 -1.5984886 -2.046727 0.16859832 -1.7923795 4.2209086 -4.78215 1.8729858 0.9132375 1.1632565 2.924891 0.8140443 -0.8947411 -1.9067326 -0.83524966 5.230015 -4.5039577 4.7520647 1.591248 -1.1793878 1.9513413 1.8334545 0.111489706 -6.512675 2.7236798 5.679381 3.5925014 1.3737664 -0.43233803 2.1099248 3.1505408 -1.6974688 -0.9236602 0.97704124 1.713632 1.433224 -3.357795 -2.374397 2.5026975 -3.6579158 1.653711 1.1952775 -1.3976698 -4.7280636 -0.41819674 -0.2535247 -1.4472157 4.3407216 -0.71991265 -0.44856012 -3.5672474 -1.832671 -0.27993435 -4.322404 -0.63124907 -0.34126532 -2.4393878 5.662242 2.370049 -1.9635754 -1.7655481 -2.4042747 -1.0030675 2.8686414 -1.0390742 0.70011187 -2.6957293 -1.2044901 1.4847273 -2.2234006 2.0496912 2.1566558 1.1476977 -3.116827 -1.3038446 3.2469923 -2.187006 -3.3932498 1.7604448 -1.4335445 0.69502425 4.9546967 0.15148467 0.90628684 -0.92649794 -2.5969706 -0.5839365 2.4701047 -2.3473039 0.050891723 0.43232188 4.1408563 -4.0640817 2.953307 1.8784102 1.1782724 1.1862699 -1.0964149 -0.017945724 0.20722094 2.0143778 -1.0784731 3.3075433 1.6256956 -0.38046724 4.1631284 1.4374163 -0.70862406 -1.2087909 -3.0004845 -0.30405387 5.0083027 -5.6747713 -2.8524556 -1.9209636 -2.140985 -1.7707971 2.5590167 -3.7241235 0.48324272 -1.6680434 1.1448203 2.7941728 3.0995736 -1.4708371 -0.55178344 1.6424621 -0.1925433 1.3184289 -0.65267324 0.31364697 -0.6290592 -4.9907117 -2.9342554 2.3732495 -3.4413853 -1.9298174 3.8214858 2.2498324 -2.2625675 -1.1590627 1.6633862 4.1365476 2.3423831 0.6807514 -2.1263483 0.23777108 4.1130104 -3.0220063 1.4554851 -2.7714674 -3.4369068 0.44908792 -3.4777133 0.76485634 -7.347693 -2.2001948 -1.1090971 0.05701876 2.1844697 2.5332406 0.74618816 -2.2258909 -0.032503843 5.411281 5.347119 -5.2680426 1.0080546 2.3285446 -3.360381 -1.7715795 -6.9671073 -4.415924 -2.9881604 2.965312 0.7389502 -3.089523 -0.4255584 -1.0792886 3.4349396 -0.04811003 -0.1777529 -0.18175896 4.029302 -1.0403721 1.1156856 -2.520951 1.3358716 -0.7130503 0.29224768 2.331597	Lorcaserin(1+) is an organic cation that is the conjugate base of lorcaserin, obtained by protonation of the endoc yclic amino group. It has a role as a serotonergic agonist. It is an organic cation and an ammonium ion derivative.
32872	0.692477 6.862534 -0.29514065 -4.5278788 -1.1479168 -5.4097023 -3.7294717 1.6131533 -2.0116673 1.1435493 8.397386 -7.229473 3.1990488 5.1213927 1.6977857 -2.1825907 0.45487207 -1.0534554 -10.035493 6.5748796 -5.839784 -1.1396732 -0.8794523 -5.9773183 -4.5689964 -2.7080505 -0.85264665 8.194459 -2.760915 -5.8625555 1.2477582 -2.1926343 -2.2213047 5.068201 5.3821726 4.3545566 1.44997 3.346915 0.06773019 0.6193163 -1.8816615 2.5233612 -2.661611 -5.8547316 -4.998043 -3.6543853 5.609483 -2.129867 0.00916566 3.3954353 9.541837 -0.6981776 1.1728902 3.0824485 2.2566395 -3.5728307 0.9357219 -3.5670137 -4.286646 -1.4352062 -1.8098253 -3.8618598 2.3854945 8.327148 -1.1423113 3.0489342 1.5492485 1.347012 0.7963491 1.3766744 -2.5807223 4.2534595 -7.056611 1.8376876 -2.4380043 1.0655384 -7.548922 5.127175 4.1793413 7.5650406 -0.9931709 -0.4735418 -0.5609756 3.192145 -1.6167717 -3.846251 1.4486903 -0.599094 10.258085 -3.164567 -2.8590555 -3.3765092 0.9921084 2.7542458 -0.32341617 3.4259253 3.9893856 -0.059960775 -1.1098418 0.87729853 0.3459624 -0.8968202 -3.0058386 -0.6991501 -0.88469106 -0.83579874 0.45751888 -5.762786 -1.4211055 5.8982697 -3.3044434 -6.0814414 -6.6562505 -0.1263248 2.4625874 0.5598722 0.7770391 3.0445738 0.6891585 3.0113578 2.7509766 -0.641976 -4.698226 -0.41361144 5.4361405 -8.649943 9.743901 6.4400535 1.0447232 3.595321 7.778182 -1.6205598 -9.205085 5.529687 3.828981 0.7890026 -1.3422942 -0.85127234 5.1436496 4.5312266 -2.569442 -0.08279751 -4.050195 0.60451186 7.8780203 -8.273301 -1.3333178 4.5151443 -4.3382707 1.9512067 3.888979 -2.5058403 -10.5658245 3.4138668 0.27784204 -0.05338148 1.5531907 3.36069 4.2116385 -6.481433 -3.650662 -1.6598096 -5.8421226 -2.6146464 2.649479 -2.8428814 9.959511 5.959858 -5.6085534 -0.8607537 1.2618126 3.5356412 3.0203724 1.957557 0.4924185 -4.0996294 7.210317 3.952218 -5.6241026 -4.418315 4.040977 0.99438953 -2.4009643 0.8053562 3.558981 1.24315 -4.6986146 3.309006 -0.4867478 2.2420144 4.1114187 3.3630176 0.23713027 -4.7550564 -0.6054543 -3.0847423 2.9658396 0.52892894 0.19376723 0.81397796 -1.4062246 -3.1366687 2.803278 5.0270305 0.96124214 1.05154 1.9026892 -0.8703098 4.6273193 4.050827 -2.0237467 -0.03405855 0.17111212 1.6028361 0.34301668 4.280313 -2.8697805 4.398587 3.7199702 0.009233482 0.06243729 -4.6774974 -4.655841 -0.2500776 -8.768736 0.9788206 1.8417948 -0.29284772 -0.072901435 -0.013048828 5.2796535 9.02497 -2.2155554 -3.6399033 1.5655042 1.0915114 1.365428 -0.36810356 -0.4819778 0.19923474 0.20422764 0.30050567 2.864329 -0.959134 0.29742235 -1.8546175 1.4325421 -1.6573381 -3.5781965 1.7764733 1.5802852 2.7150743 5.079941 -2.7439694 -2.4002597 0.49826148 0.8835593 -3.3440645 1.0215964 -0.392 0.406325 0.31931353 -5.3478847 0.39171743 0.33174804 0.5135978 -0.38732076 1.4003072 2.426978 1.3178673 2.7855005 -3.8824425 2.7097983 3.1257007 9.257619 -3.2494252 4.1516986 0.5624199 2.005228 -1.8919233 -3.8347757 -5.549189 -6.807288 6.167016 5.1152663 0.37069947 3.054131 -3.0588584 1.611704 -1.7563151 4.016256 1.8395839 5.5320296 -7.0843816 1.8838553 -5.84122 -3.2625568 1.5740653 -0.6885763 3.330705	Isofenphos is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an isopropyl salicylate.
536377	2.6060936 2.1278079 -1.5599279 -1.3412497 -1.0503262 0.77032197 -2.5400093 2.90024 -2.4939528 2.2712212 2.087762 -3.9958887 -1.0020672 3.1617327 -2.151818 -0.50096166 3.8548138 2.1810365 -1.2712108 1.013596 -3.0722532 1.5868683 -4.219048 -3.621828 -1.0268633 1.2619914 -0.16736251 5.614082 -1.568498 -1.0492613 0.5216215 -0.47123554 0.055103008 2.817761 3.2868536 -0.2286363 -0.029310375 2.0146635 -1.1316972 0.4397284 -2.26096 -2.991415 2.5173535 -0.35504434 -2.675947 0.28359678 1.524987 -1.5200126 -1.0634887 -0.19616728 2.4967844 0.3788806 0.67179257 1.8755825 -1.7495598 0.15091766 0.03590678 -0.44001022 -1.2368561 -1.2580652 1.2383877 -2.1312783 -1.0082362 2.8988712 1.46865 0.7411632 -0.30733296 0.06559108 0.9550517 0.81424594 -0.044296514 -0.684884 0.17016748 -0.07938217 0.9853271 -1.7633166 1.7510036 4.942587 4.3066907 2.0489619 -2.8923435 -2.5672553 -0.6587651 4.405409 1.6824938 -2.6652505 1.4398158 -0.046482183 7.833655 -4.098647 0.7979881 0.20598902 -0.51438594 -0.2839929 -3.0713098 3.204676 -2.0553825 -1.4968715 0.09278401 3.038184 0.49478582 -1.8157585 -3.819074 -0.3089596 -0.7596682 2.042612 -0.4657315 -0.6238831 -1.1102489 4.535478 -1.932443 0.84417933 -0.9484284 -0.17194924 3.1607702 -1.6470877 -1.0832679 0.25589505 3.477511 4.324839 0.7501538 0.8255241 -3.4670422 0.15837237 2.36832 -4.40274 4.453944 3.125451 1.4228432 4.41687 3.8170993 -1.8238236 -5.613442 3.2517514 4.639784 0.41962957 3.3597417 1.7401866 3.26096 2.1439016 -1.5719415 0.067952245 1.4398581 3.4674797 1.8505936 -1.7124808 -3.987339 6.2706127 -1.8659372 0.42110813 -0.23135242 -1.0357679 -2.3850906 0.018353412 -1.3730764 -1.0509952 1.5059136 2.0635247 3.16065 -0.09898117 -2.310448 -0.27563968 -6.424451 -2.8179867 -1.0566802 -2.9745378 3.7771823 2.638467 -0.7773106 0.28071558 -0.733577 0.65140545 2.0070193 -1.7261589 -0.18876433 -1.0307055 -0.07449157 1.70726 -4.130188 -0.51494634 2.5585246 0.866034 -1.5906748 0.6256585 3.0587864 0.22058898 0.2665601 1.5480992 -0.65472114 2.4418695 3.5619214 2.3564558 2.0898156 -1.1563214 -2.7644517 1.3906794 0.092455775 0.011040393 0.96997446 1.7985029 1.2807161 -1.6908615 1.65663 1.7575884 1.7757807 0.91841567 1.0725265 -1.149486 -1.0054116 2.4610126 -0.56089675 0.034878448 1.6121631 -0.20149551 3.3122838 -1.1549746 -1.0182494 -3.6708992 -0.8951796 0.9821062 2.8161936 -1.7136608 -2.0681126 -1.1622127 -3.958874 -1.0763191 -0.5610036 -2.37687 -1.23146 0.38219228 -1.2367188 -1.4447848 0.8526982 0.3415833 0.58650744 1.6036099 2.0044997 0.9449593 0.26630172 -0.70848 -0.63414717 -4.8613524 -3.4449892 0.49951458 -1.4815893 -0.028318249 3.5282948 1.2056603 -2.6799364 1.5759429 4.333209 1.5551739 3.4654183 0.17435795 -1.9830577 0.7989013 2.8706586 -4.634285 -0.5224251 -3.53812 -1.4742254 -0.25764465 -1.7818464 0.20496228 -2.1004577 -1.5464253 -0.6317979 -1.7544994 3.8358388 1.2424153 -0.2972333 -1.2894013 0.11135853 3.9506073 3.8335886 -0.6352755 -2.6760962 -2.1394064 -2.9574003 -3.9765382 -5.478258 -2.5013454 -4.290485 -1.3933904 1.9601833 -2.1098666 -1.1414907 -1.7298179 2.0283628 1.7408916 1.4513518 0.027745165 4.077 -0.65405214 1.5258946 -3.9535687 2.2242496 -0.0561305 -0.10501261 2.463463	1-(4-bromobutyl)-2-piperidinone is a member of the class of delta-lactams that is 2-piperidinone in which the amide hydrogen is replaced by a 4-bromobutyl group. It is a delta-lactam and an organobromine compound.
135886638	7.743501 25.199509 -0.5709497 -7.1123934 7.4007382 -26.965254 -6.379108 14.438548 2.8149347 14.846829 16.30565 -16.25428 0.53032255 15.441102 8.485613 -8.578582 9.2842 0.78205425 -35.45379 18.188715 -19.698502 -18.849388 -18.44663 -17.05933 -17.631748 6.169955 2.6865687 16.48482 -7.3190494 -14.627955 -0.17592286 4.046645 6.384678 20.06021 19.775547 7.8861427 3.5305576 15.375828 0.8841786 0.36413124 -12.885584 4.613974 -3.7296712 -6.793821 -17.363617 0.7285735 13.692954 -3.6155388 -2.6174905 8.50126 20.8022 -0.80739194 12.669436 11.856158 15.710553 -1.2795789 1.091377 -2.2694013 -10.813726 -13.4267435 3.7482646 -11.554037 11.070833 17.26688 -9.409749 -1.87111 4.532283 4.507886 1.2844174 4.736989 1.2242706 11.72541 -23.87503 4.882882 -1.803323 -0.6971557 -23.853445 12.897942 11.595074 10.214921 -5.8454523 -13.019019 0.17100826 10.505787 1.3009635 -0.79638433 12.708613 6.77194 20.619085 -13.269467 -8.309349 -8.59948 3.643095 5.9559226 -7.516513 2.2825067 14.684198 -4.1984396 2.0252104 2.8314323 10.957664 -0.7825239 -15.583427 -4.023089 6.7023478 -3.6620207 -0.4518652 -2.5625973 5.821882 23.182089 -19.382385 -6.386907 -14.511009 -5.5132675 18.828085 -6.730209 0.40391308 1.4959636 11.927108 17.189024 18.01173 -5.2636466 -28.724146 -1.4578224 17.719416 -24.389257 34.541336 16.291441 -4.7912602 21.941614 12.35782 2.3754065 -23.760817 19.163515 34.115562 1.3656526 7.7084823 -3.1925423 25.809246 20.257175 -3.772632 -5.9771805 4.4550734 19.263697 31.795284 -21.91273 -9.041531 28.189337 -28.494183 5.6737943 20.744293 -1.237695 -27.744232 4.3668833 -9.990058 2.826654 22.658396 19.85939 21.632608 -20.576792 -11.571951 -0.3303645 -27.917957 -8.110181 9.625751 -14.706673 37.883003 13.296823 -12.702043 -6.100478 4.0141773 8.387949 18.696547 -7.2327914 4.5254354 -7.879507 24.757088 9.788426 -2.9533148 1.2257316 4.626678 -4.118381 -9.629459 -5.015382 18.196657 -0.45887646 -4.098629 -2.605388 0.6521641 -4.74704 24.848246 8.7005205 5.0459533 -6.650828 -8.182403 5.6408706 4.261671 -5.645014 -4.862897 -4.9006147 -2.6364188 -16.566168 13.556134 17.081057 1.923858 5.6566124 2.0925262 -5.3335133 15.465689 15.203856 6.743953 11.064936 3.4734106 9.881503 7.1991434 17.336182 -5.672765 10.330832 8.102729 -2.7413554 0.69510305 -18.742697 -9.839893 3.732422 -19.587315 -12.365126 -0.030441865 -2.2956736 2.7217567 -6.312786 0.5984378 17.22872 -4.2346463 -7.520251 -1.80392 4.355428 13.214909 -1.9606221 -0.25871867 -6.1517515 8.8469095 -6.0000334 -5.0797567 -4.339623 9.748918 -3.967448 3.9012625 -7.6351013 -4.2107015 0.1452542 15.645825 12.668412 6.1836333 1.396391 -5.573722 10.273631 7.4542165 -22.470337 -2.7602973 -8.800694 -5.728378 -11.666164 -11.091504 2.506314 0.5247391 -5.329756 7.5457897 6.1187453 10.282478 -0.9098502 0.18989821 8.669059 13.45201 2.7371247 27.991056 -0.31447917 0.25204566 -10.0586405 -3.1091952 1.1004002 0.42317232 -11.376661 -8.421349 5.5936947 12.394051 -13.799909 2.5908482 -5.205727 10.314984 -7.5325117 15.1874275 -7.491582 17.87495 -5.935432 2.242936 -21.414284 -1.9909571 9.799424 7.604259 5.6265497	L-firefly luciferyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-firefly luciferin. It derives from an ent-Photinus luciferin. It is a conjugate acid of a L-firefly luciferyl-CoA(3-).
5352847	3.5894942 2.459149 -2.6621873 -1.5000837 -3.7079153 -1.6176615 -5.2585926 -0.5991348 -0.30489373 5.5071607 2.862485 -3.7444067 0.082894474 9.071962 2.870074 -0.43056577 4.761479 -2.1982782 -4.2103043 3.947033 -5.1443677 -5.051292 -5.452589 -0.22556819 -3.6612558 1.4968 -0.5293951 8.702019 -0.8445703 -4.094917 1.0919244 -0.96824175 -1.6290816 4.137378 6.6869264 0.4638073 0.14176491 2.5525827 -3.5445952 0.19483282 -1.8236238 2.1686635 7.419589 -2.6347692 -0.56916 -3.0775416 2.7348557 -2.2675588 -0.5656513 3.3501127 4.818642 -3.4153805 2.6976407 -0.27300793 0.57720125 4.2407813 0.29248723 2.1857219 -1.2306769 -0.55059886 4.4992347 -5.25702 -1.4900401 6.7566147 -2.1718855 -1.5771908 0.74551797 4.2010164 -0.6948805 -1.0272357 -2.189279 2.957021 -4.492199 -3.3414273 2.6195488 -2.0207257 0.53244424 5.883415 3.3910885 4.501372 -0.8041073 0.13333492 0.9851669 5.3163304 2.1389773 -5.0364423 2.5209603 -3.9382598 8.890653 -3.9415326 0.9133704 -1.1955736 -1.4087329 0.5632555 -1.2023671 4.9550457 -2.197825 2.377799 -4.2761073 -0.64161956 -0.3652956 -7.0647893 -4.1247334 0.62061006 4.217478 0.7285611 -2.050679 -4.228171 -2.6899016 2.699387 -2.6651578 -0.45860454 -1.0023125 -0.6510438 4.3024993 -2.0299191 1.4357504 -0.581995 3.1030686 4.016584 0.7961601 1.487459 -1.2059953 0.601666 4.5904317 -6.6535015 5.989797 1.8832498 -1.5018162 5.0700474 4.2743454 1.864706 -7.204786 0.5119043 5.1381497 2.1117265 1.5462414 3.6511257 4.324599 4.533429 -2.7061613 -0.8217049 -2.5151043 2.0261595 0.2087991 -4.7451534 -2.8999338 1.3940018 -2.7609003 0.06789006 -3.1605387 -3.5476086 -6.8550816 2.7960374 1.4046751 -2.2869136 1.6676455 2.9735787 1.8943567 -3.1582751 -1.6683686 0.23679067 -3.5145152 -3.2898962 -3.2600784 -0.58258635 3.3285704 1.910024 -2.8484433 -2.2178326 -0.9069213 3.6427193 0.39911318 1.1767217 -1.3100829 -2.125259 -1.1862364 4.6789937 -1.4538194 0.7984264 0.6644329 3.2401989 -3.1012022 -0.87940955 3.7111135 -1.5580801 -4.971975 3.3111563 -0.36197564 2.8468213 4.1586866 2.9148962 1.0079877 -3.5995982 1.0373422 -0.7407428 3.7618563 -0.44039524 1.5459613 2.8432143 2.4257278 -1.2942958 2.7901952 4.585495 0.80709296 2.4671404 3.4136097 -2.740246 1.8939875 3.2223294 0.7970089 -0.3487222 -2.2208765 -1.8296156 1.1782855 1.1567819 -0.07872769 -0.54089636 -0.6503149 -1.0637743 2.620074 -4.187902 -1.9923159 -1.0586867 -1.7120758 -3.827549 -0.6934236 0.10510608 -0.28753024 1.98522 1.7152922 1.2538166 3.3206491 -3.8888915 3.0903919 1.19894 1.4389313 -0.0076760203 0.035087988 -5.733165 -3.417676 -0.30899122 -1.7774253 1.3744231 -3.58482 -1.7553416 -1.0808399 1.9978094 -3.1494167 -4.5737333 0.87759036 2.356133 1.211075 1.5549338 0.6890516 2.823441 3.38217 -1.2777852 1.6845971 -0.12730281 -4.640704 2.2338092 -5.4565034 0.1080373 -4.6759157 -1.9272689 1.3878254 -1.8906003 1.0283467 1.165664 0.4240025 -1.4250121 -3.4601095 4.0539093 2.6819017 -4.8987494 1.3596883 2.4267554 -1.3795875 -4.141833 -6.741968 -0.6588851 -2.0337822 3.1536171 1.6625648 -3.9774203 -5.762088 1.0032547 3.0095868 2.6991704 0.71600693 -0.27601483 6.9576564 -1.5877743 -3.8852704 -7.8054495 0.9958167 -1.4782418 -1.6617223 3.682155	Germacrene D-4-ol is a germacrane sesquiterpenoid that is germacrene D in which the exocyclic double bond has undergone formal addition of water to afford the corresponding tertiary alcohol. It has a role as a volatile oil component and a plant metabolite. It is a germacrane sesquiterpenoid, a tertiary allylic alcohol, an alicyclic compound and an olefinic compound.
11324809	-1.4815497 5.6771975 2.9911084 -0.04742713 -0.4256798 -13.789078 0.8879999 -1.2394716 8.036349 2.921189 -1.5041394 -3.8534129 -7.407527 6.3994513 3.0409584 0.550645 5.0435543 -4.8107953 -16.833328 8.750199 -4.747219 -10.337305 -7.017333 -4.4704037 -6.943733 2.9282618 1.5138999 4.075269 1.5160427 -2.7281082 1.322776 -1.0374279 3.1172936 6.694156 13.232862 -0.4953748 -3.881473 6.51283 0.6296482 -0.24216953 -8.197418 1.6163335 -1.3921565 1.1409898 -1.4995838 0.6949492 -0.66045886 5.959597 -0.4496372 14.885133 4.0318847 -2.6396222 6.8523436 -0.014891125 9.34341 0.4495262 -2.3949869 7.1269073 -3.0606587 -1.2668676 2.4131727 -4.918502 0.8624044 5.199792 -3.986822 -2.0235484 1.6526467 4.2082853 -1.5035579 -7.038845 -0.30444217 5.2462645 -6.2033763 1.6076529 1.3995333 -5.4720635 -10.721192 9.07629 0.007726364 1.3881058 -4.570721 -5.9766107 -2.9764519 2.5861573 3.7799985 -1.1938717 7.6355796 1.6184585 6.077473 -2.8689115 0.20181306 -1.0119572 -0.457713 1.664635 -0.7979225 -2.253624 4.478704 2.6233625 -0.7011837 -3.1172676 6.5667186 -1.1368433 -10.097044 -0.9469082 8.648522 2.894037 -0.5017835 2.125675 0.78498036 3.497094 -4.791627 3.370774 3.8084536 -1.9521022 11.436908 -8.846899 -2.7926126 3.6968844 7.424773 5.9203424 6.646804 2.136675 -10.34324 -3.243716 5.061256 -13.781238 10.92965 5.358568 -9.038848 6.4709306 0.06834379 2.3334417 -9.158852 10.466825 16.591137 3.782545 4.949378 -2.8242848 10.735088 10.321039 -6.903693 0.32412028 3.7984626 3.582014 15.451169 -4.184875 -6.314411 11.43867 -9.358965 3.2568016 6.3672705 3.7861335 -8.256492 1.8053993 -0.18583292 3.7462025 14.955122 6.7821226 13.665426 -4.772484 -12.812172 0.9699492 -6.6659627 -0.20789258 2.5884743 -2.1287522 20.38689 4.987378 -6.878936 -0.4510125 4.340806 7.7219677 6.2437124 -2.5606759 -1.5460644 0.74683297 7.736457 9.252464 -1.962833 0.57218176 -7.2275763 0.9531271 -7.4437733 0.12223046 2.4245303 -4.537793 3.8450754 -6.171703 2.483076 -0.8782428 6.0049086 5.1293554 1.5346859 3.4346943 -0.5197981 6.7481284 2.0918667 1.2454879 1.076827 1.6520191 2.443065 -0.9584625 5.340819 9.058427 3.9544683 -0.22224599 -1.9918239 0.4362707 -0.6023204 6.50055 2.6593935 -0.11028248 -5.3111277 -3.0223157 -1.8856156 5.8091407 -1.4276092 -0.13442326 2.523992 -5.2132053 -0.68590456 -3.0358698 -0.05706273 6.3374057 -3.368639 -8.365405 -6.7974095 1.2892159 3.3782187 2.0510812 0.4914173 1.1898977 2.4956553 2.2061994 -2.4134538 0.39087808 8.367941 0.6638712 -8.370129 -4.0581045 -2.5365856 -3.0191202 -1.7268326 -0.18090358 5.969742 1.6308384 0.17748511 -3.343997 -1.3390498 -1.0829679 3.7404726 2.5270724 -5.7392936 4.590169 5.3217897 6.2020206 1.279129 -12.466417 -4.622753 2.8406832 -7.1431375 -4.234773 0.91678995 -0.05351854 -0.43129432 -3.2347605 5.8441343 2.3641715 7.642465 -0.7315019 0.48261738 1.2082094 -0.697051 0.7870995 11.189453 9.756003 -0.72272515 -5.429667 3.816383 3.0033786 0.061454173 -3.4015398 0.22053921 -0.7172844 6.9525595 -7.627665 -4.932121 -3.123283 9.266342 2.5781093 2.0791216 -5.2600236 13.723288 -0.6547346 2.2720032 -10.741347 -0.3279388 -3.8230195 6.861078 3.1751235	4-O-alpha-D-glucopyranosylmoranoline is a monosaccharide derivative that is (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol having an alpha-D-glucosyl residue attached at position 4. It has a role as a metabolite. It is a monosaccharide derivative and an alpha-D-glucoside. It derives from an alpha-D-glucose and a duvoglustat.
71581098	-1.4044644 3.857925 -2.0761194 -3.9607062 0.7919519 -5.682407 -1.7573583 4.7072973 -1.3138965 0.13851056 2.1278667 -8.098055 1.2170043 3.4146774 -0.8795233 -2.339984 -1.8430303 0.5018115 -9.501819 4.5506816 -6.1576333 -4.5087676 -3.6169798 -5.50877 -2.6438298 2.5922453 -0.15804392 2.1743717 -3.4085855 -4.964462 0.23707558 -0.99066585 3.5812428 4.0760527 2.860694 3.3546853 -0.2976408 4.2710323 1.4429328 4.1606483 -2.2288368 -0.8657906 -1.9621085 -1.7029947 -6.1855145 0.7141429 0.7355197 1.0167029 -2.1451597 3.0467458 2.9226303 0.7088032 -0.4820336 3.1609683 2.3986757 -0.85807806 1.0894254 -1.4031961 -1.566655 -2.81947 -3.0869687 -4.027742 4.744355 6.064413 -3.9829865 3.796212 1.0496598 2.1994016 -0.09886817 1.7848198 1.4493741 3.7509289 -4.6814165 -1.6055138 -3.398636 0.4021423 -2.918804 2.1323779 1.3715968 6.3188095 -3.8265939 -2.5014806 1.5758365 3.6414998 1.3567977 -1.7575704 1.7747276 3.0814414 3.323225 -0.5477716 -2.5396457 -0.38602513 -0.273459 1.346408 -1.0567098 1.682816 0.27990925 -0.76753086 -3.655162 0.81957626 2.5064843 1.5091405 -3.2751274 -3.3007934 0.034940593 -2.212352 1.2098112 0.27788347 -1.1715554 1.517213 -1.1789929 -3.1567173 -4.5527782 -0.8123381 1.899297 -1.7453351 4.631279 2.5931954 4.014942 5.3215437 1.9456513 0.31308112 -7.794345 -0.9807179 2.4837406 -3.3429334 7.1521072 5.3927107 -0.034033135 -0.5575057 7.137718 0.84022677 -4.7095366 2.9640887 7.731099 0.64502096 -1.2455741 -0.8017055 10.208611 1.646119 -0.92845935 0.13825062 2.143826 5.194057 7.822988 -7.703387 -2.4055424 4.404269 -5.6837935 2.3425856 3.5388649 -0.38046724 -8.670108 0.5946219 -1.0312196 1.65011 7.1685996 4.1018114 3.6411424 -2.9291 -3.4293473 1.8458078 -2.671993 -4.944431 1.4892539 -6.906742 8.533387 2.8476276 -0.5824618 0.31502393 -1.9466081 1.3476862 3.5092764 -1.8058206 -0.017473899 -2.232962 9.238671 2.4988418 -4.38507 -6.6091948 4.4868207 -3.2506926 -4.8588357 -1.3782688 7.859615 1.4803884 -3.6340234 0.24554095 3.1351697 1.3439592 9.016647 5.5396776 1.136556 -5.115547 -3.2138593 1.2707851 -0.48133004 0.40863004 1.1969746 -3.75318 -3.3508348 -3.0038297 2.0582936 1.5599339 -0.12920439 0.82125956 2.5267382 -0.20942163 5.4470096 3.3303142 2.064807 3.3511558 1.1869228 2.0705848 3.5872288 2.1387622 -3.2813246 1.9729632 3.507014 -0.5234399 -1.617176 -2.1476922 -4.784359 2.060131 -9.281323 -0.45728195 -2.3613381 -1.4620543 -3.1486092 0.8883 -1.1647104 5.5496755 -3.1515899 -3.8266668 1.7622378 1.5393183 3.644402 0.31294155 0.85527813 0.047987588 1.7872995 -2.1843574 -1.6177964 -0.1948641 1.8751333 -3.5473998 0.31902188 -1.2670484 -2.3986049 0.8145787 5.0285726 2.8830235 -0.4811527 3.0649977 -3.3516257 1.7452015 4.9783945 -6.8285446 0.71584886 -0.5849106 -0.7334234 -4.697924 -1.706719 0.89360166 0.30383632 1.0218562 3.536377 0.46981257 3.540911 -1.3819473 -2.3423347 1.1236314 2.5332072 4.125021 6.5000725 -2.0611267 0.25534028 -0.011749372 -2.302519 -2.7743235 -4.062909 -3.2484224 -0.9328642 1.9585302 6.112734 -3.6848235 1.2297245 0.30010235 3.540497 -2.237419 6.8394394 -1.3629504 3.782228 -4.033161 -1.5411391 -4.3369923 0.4258445 0.9303492 2.9965925 2.6329272	2-[(3S)-3-amino-3-carboxypropyl]-L-histidine is a 2-(3-amino-3-carboxypropyl)-L-histidine in which position 3 on the side-chain has S-configuration. It is a tautomer of a 2-[(3S)-3-amino-3-carboxypropyl]-L-histidine dizwitterion.
49791756	3.9082959 5.804427 1.4339209 -6.34154 3.567273 -5.941594 -0.9561415 7.3955197 -4.6796503 4.7841997 7.4165645 -9.601428 0.5646565 -2.4573953 -2.1273313 -3.893697 -0.81956446 5.6659374 -11.65967 1.7171938 -7.257767 -6.27469 -2.6570773 -13.610215 -4.643792 8.368134 0.194166 10.764694 -7.481106 -5.2178783 -0.4872712 -3.2735567 0.23395203 6.3566303 7.419579 7.1871376 -4.4361086 16.689245 -4.1229653 6.756015 -4.6888065 -7.2771277 -1.1918269 -3.313053 -11.510013 0.19257495 -0.48590434 0.9274566 -1.0016712 6.031323 8.350382 2.9900167 6.054793 5.9824986 6.4288855 -7.9495506 0.8679444 -2.2226377 -1.2565594 -4.5653553 -1.937523 -11.528106 2.7825124 14.708458 6.1248846 1.0505413 -1.6363277 -2.0107162 4.807924 -0.52701217 -0.17414652 -0.4897569 -6.0403094 7.7790284 -0.9424504 1.484195 -3.0473363 7.4038825 1.0744257 1.890842 -6.5334396 -3.4375923 -0.07811578 5.2199907 0.38782007 -0.9431075 5.5695643 4.1844974 15.179658 -6.243647 0.85608506 6.4390664 6.7907257 -0.9480883 -0.5330501 -0.16638425 4.6799693 -2.2304227 7.422483 8.079694 7.3506694 5.9507494 -6.8332443 -2.6202888 -10.10955 3.890764 2.4422727 -0.19756165 4.8622084 12.416632 -6.7265115 4.8068385 -9.079429 -0.601218 3.4481165 -1.4176708 -1.465232 2.5728426 5.329142 10.368488 12.874434 3.8776565 -12.346913 -0.4855041 3.9629505 -16.232813 10.220047 11.443143 1.6307079 8.38026 13.281519 -6.7562356 -5.8985023 7.926217 9.979459 -1.8131225 7.592024 3.6263115 15.66141 1.2652825 -6.8054533 2.1961079 -1.0078037 5.1219587 13.129786 -17.555004 -6.15224 14.557479 -9.5961485 3.2194433 5.8655276 1.331758 -7.21617 1.3241117 -6.348875 6.1697845 8.668716 13.181751 16.485693 -1.2816561 -10.999131 2.261329 -9.709586 -7.4736238 7.8448515 -0.24680725 8.987592 9.071596 -6.7597833 7.283275 6.364157 10.34092 1.1571119 -0.5212753 -3.2005322 -2.13924 16.74587 5.5544972 -10.868826 -12.517282 0.9036094 1.8690197 -5.724182 0.18430424 8.939405 5.5130053 -0.41948754 0.3044182 4.2612405 7.8162637 3.610557 13.657278 -1.6015193 -1.7395673 -1.4814345 2.214482 1.4527589 6.54746 2.1548433 0.7120535 -10.895082 -2.55142 5.3804126 4.6625214 3.9241033 -6.1518207 -0.19469972 1.8896897 0.3687904 4.042344 -4.365621 -1.9721974 4.970717 -9.872855 0.295317 -0.81665385 -8.3566675 0.09455715 10.735435 -3.0251412 -5.0019064 6.0396137 -5.710586 5.322842 -18.271835 0.9032898 -5.093977 0.24748248 -6.852751 5.991437 0.41889066 3.1138806 -6.7953024 -4.1533766 -0.9560266 0.50001675 12.411242 -0.61106306 -5.233816 0.82823646 0.11559429 -2.1265788 3.162633 -2.2807703 5.136741 2.3039517 2.384729 -2.7229085 -2.2820523 6.596988 5.858959 -1.180401 -0.7632544 0.48415 0.18221283 -2.3141778 4.0201616 -9.831061 -6.548236 -3.855338 1.1329229 -6.44596 -0.0950692 -4.829064 8.252177 -1.5099455 1.3154287 -8.15508 5.737274 -5.1066966 -5.110992 -2.397214 3.7682357 -0.8737026 4.169171 13.0855255 -5.961717 -9.013735 6.7274294 -2.8380096 -3.3600626 -3.8205643 -5.7709613 -3.5863328 8.577774 1.4709064 3.7586231 -1.3631014 6.700844 4.501164 7.962062 0.8186827 6.5582304 -0.6176652 4.8614464 -7.6916547 3.9050415 1.7160648 5.5119777 7.796399	1-octadecylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as octadecyl. It is a conjugate acid of a 1-octadecylglycerone 3-phosphate(2-).
16082057	7.1742144 17.161697 2.5092702 -5.116285 -9.547269 -34.377243 -4.99911 -4.2939234 25.449057 18.295872 10.83649 -15.597257 -21.585686 33.78515 14.241105 2.1353693 32.010708 -16.907524 -51.36928 25.632772 -13.610102 -42.21796 -28.966867 -3.1118784 -30.06799 7.476352 0.2608898 31.624958 4.9906793 -17.396132 10.285613 -0.1408652 2.1619568 23.465553 47.365242 -3.6715977 -9.09514 23.592644 -8.630553 -1.9170227 -30.821861 13.412384 18.67162 -2.1561637 -5.644148 -4.3104553 1.414686 7.338382 -7.902773 39.67145 21.16136 -17.90946 21.716505 -0.3451268 27.059454 17.724194 -9.045179 30.418415 -9.220855 -0.9282153 18.70815 -23.539146 -6.326535 32.214832 -16.822773 -9.084877 9.922929 13.715557 3.0141122 -22.398426 -10.173798 6.9107804 -27.012808 6.719283 10.355227 -16.86331 -30.440592 36.29823 6.5171103 12.7909155 -22.423386 -14.753667 -7.45661 16.809761 10.703205 -13.393884 15.728283 -7.3882036 26.525633 -11.066271 4.164147 -4.7096868 -7.8987913 6.3519745 -7.7576885 1.0288903 12.367826 7.4020276 -7.1490355 -14.287322 18.235535 -19.125248 -28.629364 0.46601224 27.769474 17.512625 -12.180824 -15.641122 -3.8712268 19.495018 -24.151787 18.479792 13.543087 -3.3452897 38.25858 -23.356768 -7.3257647 6.92695 27.830479 21.816753 19.44943 11.605753 -21.770834 -11.24272 24.363665 -50.79428 37.212734 17.446218 -29.580366 21.32738 -3.3482316 6.9977627 -34.91643 26.932055 47.19068 15.414363 14.718285 -5.121927 33.57739 34.31468 -19.265963 0.7494718 7.2157874 9.804002 32.995907 -17.763367 -22.848549 31.44124 -24.89488 1.9049584 5.5949783 5.261661 -21.016409 8.762305 8.134194 8.717865 35.939037 21.160397 40.55159 -14.629426 -36.644547 4.773071 -18.041367 -2.637041 -10.503642 -1.3303528 57.69311 16.345072 -27.308378 -9.95374 18.557045 28.738832 10.460916 -2.0861306 -9.143616 -1.0795897 13.756445 26.257828 -8.349681 2.2478507 -26.33926 8.218906 -29.329191 -0.36081287 8.87571 -6.4066453 -1.554394 -12.530381 7.9482784 -1.1037393 20.844702 14.975568 11.453344 2.1360798 9.698338 12.569644 14.139481 -1.0959804 6.6698337 8.049374 6.56935 5.2728662 16.813452 35.334316 16.347757 6.601514 5.7177143 0.5478959 4.399761 21.825546 5.417475 -7.5683827 -24.99025 -17.397285 -4.6973934 16.00643 3.146598 -3.5906897 5.5972376 -6.7395277 5.2871947 -12.557488 -7.5823064 13.448412 -3.4080696 -29.642525 -19.758343 9.0993805 11.565342 13.930849 1.4376221 4.794454 11.787209 -0.7144792 -1.2825552 6.61596 21.141407 -0.31065443 -26.240843 -25.71343 -14.428185 -3.2964778 -11.165713 2.8600056 6.334974 1.033543 1.0382974 -0.6766291 -9.542917 -15.5444565 6.303229 6.6501493 -15.924291 12.988143 11.723992 27.634094 7.1775045 -30.596323 -5.0695753 9.412569 -27.057926 -4.5348735 -4.3245807 -2.7091925 -3.0550103 -14.401397 14.272571 5.7741747 22.447866 -4.862738 3.7166018 -3.243491 -4.837348 15.730453 34.302044 19.261103 -4.4179425 -7.348997 5.118879 2.844743 -14.746786 -11.835252 2.108508 4.8851504 11.548297 -23.549137 -28.217085 -10.245901 31.112799 11.398787 11.713853 -14.454168 49.41226 3.8138542 -1.9879527 -41.479748 -2.071041 -15.442615 15.406269 14.581649	Quillaic acid alpha-L-Arap-(1->4)-alpha-L-Arap-(1->3)-beta-D-Xylp-(1->4)-alpha-L-Rhap-(1->2)-beta-D-fucopyranosyl ester is a triterpenoid saponin that is the pentasaccharide derivative of quillaic acid. Isolated from the roots of Gypsophila oldhamiana, it exhibits immunomodulatory activity. It has a role as an immunomodulator and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a carboxylic ester, an aldehyde and a pentasaccharide derivative. It derives from a quillaic acid.
56926208	6.217954 14.488287 -2.7882793 -3.477638 -5.914553 -15.960423 -8.629372 -0.5855768 9.151198 9.555842 4.2200356 -9.201961 -5.7530537 21.4443 2.4150786 -1.3470516 14.246434 -5.088609 -23.533173 12.710928 -8.742737 -16.55647 -15.636365 -6.3660455 -15.136069 3.9844916 4.0899067 20.256123 -0.3516077 -7.2811856 3.839878 0.6494046 2.2705493 11.658442 20.77591 0.7840789 -2.1286838 7.2205405 -5.9797635 -1.6136748 -10.133892 2.9618394 9.707347 -1.6780374 -2.0868137 -6.6578727 4.878412 -0.8068868 -1.6981852 15.9739 10.898731 -5.723465 9.737366 0.35058573 8.628274 6.428804 0.21088883 7.1944194 -2.3405347 -0.111512005 4.9343576 -10.408762 -6.8539977 11.980394 -5.215839 -2.4450734 4.68816 10.850282 0.32839042 -7.2192636 -1.5197935 6.585397 -8.46534 -0.16625786 4.6419764 -8.907852 -13.674078 19.518486 6.470697 8.5241375 -7.500426 -7.0464835 -0.18826127 8.768194 4.9758115 -7.696075 8.788207 -4.0890284 19.01476 -11.972068 1.1580094 -3.5458858 -2.7084453 2.032416 -5.2974315 3.084167 3.9874935 3.7405438 -3.998421 -2.5942397 6.323312 -13.438117 -18.436365 -0.5946838 14.136713 6.3561554 -6.2544518 -4.0288973 -5.0686145 7.511919 -10.635145 3.7519648 6.1494584 -4.122609 16.709385 -12.342294 -3.2716823 1.1987469 12.599303 12.904391 9.226543 3.9175875 -11.593902 -6.040785 10.083653 -21.284325 19.532637 7.42892 -12.07839 11.954582 6.0123043 3.7670624 -16.238644 8.774618 24.989271 6.190564 10.1079035 3.9637017 15.476053 18.334538 -10.263133 0.4797673 0.6254063 7.836235 12.551809 -8.338451 -11.442042 13.9453 -12.132341 1.854008 4.7972345 -0.86387885 -16.995155 4.9022527 2.8441973 -1.6185542 17.560484 9.74141 12.511506 -9.204907 -16.925467 4.8783255 -10.474638 -6.4965806 -6.4708457 -4.217265 25.186682 6.5345397 -8.323953 -3.5327299 0.58447236 8.95711 7.9133625 -1.7151858 -5.842361 -2.6556554 6.880318 15.591302 -2.4144192 5.986987 -6.4235725 4.685752 -14.420032 -1.9508691 4.153007 -4.703026 1.0467553 -2.5237339 4.8957105 1.9078133 8.814861 10.519776 6.3556447 -2.2878656 0.49812332 6.923679 6.969952 -0.21412161 4.925265 5.705978 4.3221035 -3.976358 7.487038 14.932214 6.8865943 6.1093216 -0.254933 -3.5382924 3.1046846 8.381592 4.707486 -0.49602005 -6.538603 -6.5909643 -1.8331807 8.519806 1.1312568 -2.6114526 0.7864118 -3.435108 3.2024395 -11.01289 -3.8273904 7.3733582 -3.682136 -12.274777 -4.8992224 -1.105799 1.338439 3.5211856 1.9136672 1.3541567 9.909512 -0.39920655 0.609561 1.3873929 9.806032 2.0162778 -5.5665007 -10.250624 -8.636363 -8.174951 -8.9713745 0.4061944 2.9128091 -0.20218806 1.3170065 0.8609739 -1.3648953 -8.645013 6.118666 5.315537 -5.161869 6.872263 3.8499618 9.975792 8.046956 -13.106235 -3.5731692 3.3035915 -9.658342 -3.3332188 -3.7938557 0.8988561 -7.903655 -3.9756894 6.5889053 -0.6217871 7.4024997 1.1490425 -1.0967672 -0.61621934 -3.5124989 8.969066 15.307628 5.618513 0.58436745 -4.207127 1.8380219 -3.842288 -13.072733 -6.0253205 -0.2531985 3.4319453 8.665819 -13.810351 -15.699599 -4.0322857 19.294876 6.3289475 0.4888811 -3.8683264 23.591696 -1.1441712 -0.72280425 -20.36243 3.8774772 -6.273671 3.7568917 10.075277	Withalongolide L is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a delta-lactone, a 6alpha-hydroxy steroid, a 3beta-hydroxy steroid, a monosaccharide derivative and a steroid saponin.
9543130	7.8052826 21.781952 2.9354277 -5.6139674 5.96196 -24.365852 -5.040086 14.1335535 7.0377107 14.391818 13.696397 -13.218693 -1.5346847 12.937833 7.473293 -6.5459976 11.064082 -2.5154135 -32.679977 17.49553 -20.416504 -19.189964 -22.039715 -14.98503 -17.621334 6.4101825 4.644962 19.00452 -6.1336784 -14.264611 0.29583216 1.6145195 4.305675 17.029963 20.988293 6.224919 4.8154397 17.120811 -0.0022545755 2.8854413 -14.586155 3.9236252 -0.72523695 -6.0821333 -16.474901 -0.42356947 8.9556465 -1.3273458 -3.5046923 10.445301 21.191767 -2.5953765 11.753572 9.320452 18.170233 -2.0646923 2.4191875 0.91800445 -8.720425 -12.311185 6.5558124 -12.220622 10.026938 16.720955 -7.094373 -1.2416898 4.9366436 3.8953524 4.049798 4.034894 0.23375016 9.290193 -20.58889 7.451609 0.5889541 1.0387241 -18.221933 11.16645 6.665705 7.549412 -8.664562 -10.5127325 -0.38385707 9.977006 3.1678088 -4.660679 12.568876 4.4012365 17.999031 -11.316557 -4.51925 -3.3352528 5.421653 5.866077 -6.648343 0.6278683 13.768903 -3.2402418 2.9968967 1.4065206 9.499061 5.437681 -13.842553 -1.5138835 3.7429574 -3.2752557 -0.3529533 -1.6920625 5.26794 21.415064 -18.27854 -4.06738 -8.891348 -1.64105 15.997738 -5.4757075 -2.2212431 0.93142766 14.432049 13.887579 15.590133 -1.4889313 -25.862823 -1.5426737 12.46894 -21.547861 29.96758 13.43898 -5.379592 21.431808 12.267832 4.1511817 -20.655552 20.552923 29.554558 2.2605548 8.2115 -0.006638974 26.671698 19.492168 -1.1736984 -5.9198184 4.645377 17.081617 26.691078 -21.010267 -7.7520423 26.49136 -24.034542 5.007565 15.988828 0.20181653 -24.087372 4.3182807 -6.9498916 4.6307178 21.5293 20.149889 22.80812 -13.635013 -14.519329 0.45941 -23.904774 -9.094781 5.735652 -12.8377695 32.122772 10.803305 -16.330698 -4.9928603 5.280012 10.12493 14.094641 -6.6206956 1.7521896 -5.975469 21.000633 10.701081 -0.48043865 -0.31431848 1.7019104 -2.572109 -7.7598486 -1.7977781 15.6605215 -0.31968117 -1.7750576 -4.9091587 1.2478399 -2.5255508 17.204472 10.475201 5.550084 -5.4210567 -5.8856363 8.375305 3.400729 -5.4426265 -3.1027763 -1.3646476 -5.45956 -11.713748 13.140445 18.166126 2.4888394 5.6849637 3.6616309 -3.740017 12.218002 16.52297 6.1711516 4.8960743 -1.9614573 4.931961 1.9600511 13.625526 -6.0079374 7.6776743 10.743357 -1.7841886 -1.3409235 -11.238759 -7.8632083 7.4172707 -13.624974 -13.379296 -5.5883145 1.8661151 2.7550647 -3.0838606 -1.2402629 11.747382 -4.563914 -5.0636544 -0.69734806 3.4697795 16.616743 -3.0358105 -2.083785 -6.8857555 4.4959197 -1.0475159 -3.91861 -4.1849847 10.081968 -3.3958025 1.9607778 -7.6940145 -3.9733825 -4.035271 14.243519 9.299436 5.7438326 1.0970311 -2.6487577 11.077023 5.4230785 -22.394922 -3.7434914 -2.543368 -6.9452314 -7.99724 -6.464392 -1.9738317 2.865148 -5.780642 9.182687 3.3682182 9.099607 -4.655273 0.9269937 7.224184 11.832055 -0.3617154 23.25474 2.039932 -3.215833 -13.508608 -1.7060397 1.3463762 0.16490883 -7.79647 -7.7476068 1.2619964 11.704405 -14.273275 -2.2411335 -6.871721 9.261909 -5.5972714 13.127511 -5.590592 17.311897 -4.3828917 1.074352 -19.842957 -1.6007164 6.562858 5.74946 8.491867	6-hydroxycyclohex-1-ene-1-carbonyl-CoA is the S-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a 6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-).
185623	-0.73969734 4.343077 -3.9411545 -1.5622782 -3.0237262 -6.437509 -6.408958 0.27428907 0.35233766 0.35445642 8.425062 -8.8174305 0.39437795 14.442853 5.782682 -0.00784413 7.617712 1.965116 -10.415872 6.532282 -2.539093 -4.562524 -3.572219 -3.7333572 -0.9054546 -1.2811077 -3.4276161 12.132857 -1.0436767 -2.9782999 2.9753268 -3.709711 4.8878655 5.3391027 2.3068018 2.6671295 0.9875497 3.3787105 -0.013026416 -4.2011747 -3.5510979 2.367562 3.013683 -7.206839 2.844497 -5.5172086 8.266279 -7.297855 1.0360831 2.9725542 6.06079 -3.282065 3.9844997 3.83639 -2.0454228 4.3962016 -6.8272552 -2.2208846 -4.3101964 -2.1489003 -0.54046255 -2.3656962 -5.443883 6.0575995 -0.41011935 -2.0590847 2.205886 3.06454 -1.3146448 3.2995255 1.4262252 -0.69841194 0.58572876 -0.7489465 0.8035317 -3.2478487 -6.360815 13.153771 10.216334 8.278848 0.10971193 -4.235186 -0.21815407 3.7389717 1.756537 -4.1774635 -0.0400123 -7.0211315 14.282428 -5.9100165 -1.4882935 -5.243173 -2.743502 -1.961807 -1.3732557 5.4504914 -0.48336136 1.274743 -5.16704 -0.15309198 0.525762 -11.02366 -8.963186 -3.0272768 5.77002 3.1261153 -0.34674338 -6.8710785 0.5264053 2.752816 -3.1567774 -1.1108532 -1.3679082 -1.0090266 10.424632 -3.452505 -0.042647853 -1.5168189 4.4378214 6.629086 2.4049928 0.52873415 -4.061339 1.4917792 9.110715 -9.922869 7.0911403 6.9416595 -2.978457 4.2657022 2.337513 1.1147268 -11.248389 0.59382236 11.845698 6.7942486 1.3537112 -1.0503974 3.947071 8.42681 -3.6804986 -0.8854289 -0.45498094 3.9148414 5.7062554 -5.202447 -5.0404663 1.1837335 -6.26004 0.79445595 5.1713476 -3.4243455 -13.995019 2.512997 -2.8294172 1.4210982 5.6798515 -0.20544624 -0.25444657 -6.594509 -3.2981615 0.34051815 -4.588646 -3.31187 4.53211 -5.622362 10.400605 5.2688203 -3.3297033 -5.77211 -1.5438687 2.1628149 5.963412 -2.162426 0.43123475 -1.175963 0.8843042 3.0787961 -4.0879097 4.7954926 3.2047648 -0.57427686 -8.354335 -3.4904063 4.574169 -2.0572822 -6.5297136 5.2801905 -0.8629988 3.3245025 5.6478233 -1.7609451 2.303032 -0.72330403 -4.7828326 -0.9373712 6.119668 -3.344637 0.30417687 0.48580414 5.78575 -6.344588 3.505782 3.5194192 2.7452934 2.2133517 0.40163773 -3.1471238 3.6290169 4.0679474 -0.15431179 5.077855 0.6779313 -2.2240093 5.7871346 1.3972896 0.6970561 2.5110111 -3.0594509 0.7284201 7.6026897 -10.049802 -5.5479693 -3.4698205 -5.567834 -4.489092 5.43078 -4.823954 1.5863136 -4.065483 4.8330894 6.8898377 4.988527 -2.5170825 -0.68767595 1.8971455 -3.310234 2.6458137 -1.317968 -3.5375774 -1.1973511 -10.333511 -9.259625 1.207835 -1.7233407 -3.6168406 4.497368 2.0059445 -5.337365 -1.7650838 3.103177 7.5382895 7.1375265 1.5042344 -4.5410433 0.21363118 3.678626 -4.9099207 0.7201565 -7.383127 -3.013366 -5.3507395 -5.5544662 4.423628 -9.309142 -1.6250404 -2.3069246 0.93296516 1.8868476 4.3748894 2.707774 -4.1387734 0.2950675 11.571392 10.171954 -5.8817067 2.8927586 6.1446443 -2.8903909 -3.5473282 -14.049829 -6.168574 -8.487939 8.121571 5.994051 -6.610488 0.6029741 -0.09942748 7.0496655 0.06363478 0.68044347 0.2861588 10.10569 -2.6185484 2.5820732 -7.155889 1.1949477 -3.648643 1.587119 7.1142874	Parfumine is a benzylisoquinoline alkaloid isolated from Fumaria vaillantii and Fumaria parviflora. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid, an azaspiro compound, an oxacycle and a member of phenols.
5282709	1.3197722 1.7707556 0.41457087 -2.0607657 -0.6053536 -2.2547026 -1.9208962 1.0249835 -2.6916144 2.061497 3.8415203 -2.7429368 1.9306676 -0.203015 0.29437572 -1.231298 1.6095793 1.0450065 -4.0464845 0.97441953 -1.0180395 -1.7624274 0.67772937 -4.4111476 -1.5713168 1.1657628 1.0768139 4.4200077 -2.1241422 -2.9922829 -0.3875814 -1.4241558 -0.44428328 2.681497 3.623337 2.7361875 -0.034938216 3.1763935 0.2868267 2.4030411 -0.23050325 -1.4355605 -0.2997018 -1.111087 -2.6322591 1.1582122 -0.20596126 0.19327384 -0.37006822 1.3295765 2.2822082 1.3431896 1.1661924 2.0425441 0.54999673 -1.2347487 -0.2239774 0.5648707 0.32105544 -1.5919731 0.2065558 -2.5831728 0.47988042 4.1526313 0.3300948 0.7657211 0.61623895 0.020915598 1.9890746 -1.8211825 1.5316736 0.029295996 -2.7208164 0.32501358 -0.92508537 -0.030004382 -2.1247892 2.6419234 1.6937523 1.2933373 -1.8195012 -0.61396176 0.05361355 3.446193 0.53678465 -0.96998143 -1.7540426 0.020996548 3.273363 -1.8641789 0.6512763 1.0683637 2.138725 0.37893894 -0.3456566 -0.09187394 0.20310539 -0.6731447 0.42077997 1.0083708 1.4559073 0.09348169 -1.9977497 -0.58289474 -1.8592161 1.928054 -0.27833173 -0.027415466 0.7842877 2.2130876 -1.178652 0.28055263 -3.7492251 -2.2614148 0.38700974 -0.3112991 -1.4859219 3.2402632 2.1033099 3.2302365 3.6237195 0.10256633 0.8591149 -0.77351874 1.802541 -4.59635 2.9469044 3.82147 -1.4552073 2.3986685 2.507283 -2.0188437 -3.006742 1.7190979 2.662783 -0.4294036 0.98094445 0.028814226 5.0311885 1.8573676 -0.88748163 0.4913643 -0.17328668 1.3841647 3.044513 -5.7839193 -2.2330143 2.960383 -2.0245695 0.22428614 -0.8160578 -0.524619 -2.9693055 1.1916621 0.10679211 0.3213321 1.061403 2.5611649 4.696992 -1.4918966 -4.093775 1.4182477 -0.39594513 -1.9810828 2.2478106 -0.4655162 2.3547354 3.7262604 -2.0856335 1.3377467 0.97310793 3.825174 0.0063314885 1.4883937 -0.99905956 0.5612024 4.2707925 1.7746171 -2.570088 -2.577608 0.82928765 -0.5771842 -2.685399 0.3453742 2.5024815 1.0651743 -1.9632668 -0.17316723 0.583228 1.6822976 1.2488798 3.740702 0.64677095 -0.34146184 0.8526834 1.4763402 2.9062128 0.7701744 1.774224 0.69612205 -1.0484879 0.4558226 0.7783997 1.2348056 -0.37940338 -1.5136563 1.0195202 -1.1564867 1.0987641 -0.18607277 -1.4826641 0.82427704 2.163698 -2.78066 2.1076035 -0.8867669 -1.0088915 -2.3068104 2.1646516 -1.0252469 -0.98822165 3.2310767 -2.8713565 2.2650986 -4.583635 1.8301921 -2.281143 0.79217005 -1.1056559 1.5350277 1.0172651 1.140886 -0.93455476 -1.4650238 0.101946525 -0.4539054 2.4900959 -1.1695411 -2.9016476 -1.3662448 -1.0495383 -0.23198049 0.51312315 -0.10803309 0.44069305 0.65639484 -0.01273185 -0.095096454 -1.9394438 2.2346501 2.6011403 0.32921645 -0.8330393 0.8573779 0.6454832 -1.6036713 3.1677456 -1.3824745 -1.6159967 -1.9363918 0.8955762 -1.8621062 -1.7338854 -1.5969946 0.405861 1.1817253 2.5271757 -1.3873973 2.1767352 -1.1396337 -0.98731303 -1.4186687 0.85215485 1.6197433 -0.58599263 3.0349898 -0.97416717 0.06796272 1.4312937 -1.1314114 -2.95579 1.9530735 -0.27899665 0.11160028 1.5352383 1.6404253 0.85534716 -1.3759686 1.7776047 2.3304985 2.4694722 0.044408217 1.5036011 -1.0077518 0.46551424 -1.8291136 0.74635005 0.2511099 1.2939463 1.7624604	2-heptenoic acid is a heptenoic acid with the double bond at position 2. It is a heptenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
13948283	-1.6091151 1.1050845 -1.1026313 -0.3444029 1.1562306 -4.969925 -3.97266 1.4715939 -1.4872099 2.5463333 4.7906404 -3.979618 0.008756317 3.3518727 3.3316808 -3.144459 -0.34263045 -0.054656006 -6.4463935 2.3043065 -3.4418466 -0.1301711 0.041276656 -2.4482884 0.50347817 -1.3674537 -1.1741661 2.5009627 -3.5667121 -2.230186 -2.0866985 -1.1810012 0.64650327 2.8830483 -0.73831856 1.8154484 -0.20197725 2.575107 0.8258582 -1.1021435 -1.0933462 -0.03290686 0.66231287 -0.06492089 -2.0165334 -0.8854024 5.7484436 -3.695017 -3.0320168 1.5683427 4.4172983 0.7965006 3.2382472 2.988011 -1.6298571 1.4755473 -3.8127434 -1.2527696 -3.4975162 -1.5579824 1.3520036 -0.011859849 -1.0328566 -0.7060285 -1.8620118 1.6517054 0.50430983 0.79840356 -0.66154253 2.2135508 1.6895334 -0.7186684 -0.9747645 0.19602856 -2.8326974 -1.954896 -3.2226589 2.9413004 5.335279 5.236347 2.6423662 -2.317811 -1.4693235 1.5199614 -1.9598844 -1.3649529 -1.3429605 0.6627454 3.789489 1.0210587 -0.46151897 -3.92994 -2.714292 0.7039821 -0.0051175207 0.90893596 4.3539715 -2.0182524 -3.5215826 2.0756183 -2.3756235 -0.34612 -3.6228359 1.1221813 1.0000613 0.37836504 0.14395215 -2.9802032 2.2766166 1.2138597 -5.4496 -0.15140305 -0.02648586 -2.729471 3.1710048 0.81375855 1.9640982 -0.19674437 -0.7689435 4.8078284 2.9782925 -2.12684 -2.857354 -3.3425343 4.1944084 -2.078088 3.4674466 0.69341147 1.1333 1.7050822 1.7552326 -1.598685 -1.6428313 0.526574 1.4915743 0.86503637 1.6597227 -4.47947 -0.018608276 2.1913922 -2.76195 0.12758325 1.4782888 0.3004937 6.904904 -1.013159 -2.4105866 2.036559 -2.1634502 -0.5983471 4.992381 -4.715882 -2.8855386 -1.0588528 -0.30637318 0.9343152 0.8225608 -0.98358876 -0.6508373 -0.5571288 1.0136762 -0.05154459 -2.6480806 1.7184672 3.8089385 -2.3918111 4.5295563 1.4288843 -2.230899 -2.6952808 1.6969913 0.02585248 3.9113817 -1.6820767 2.2388823 -0.74146473 4.514146 0.99999285 -2.5149982 -0.9039593 2.5402951 3.2987478 -2.0572505 -2.2152202 1.3742508 1.6205804 -4.3696647 2.2478893 0.89418197 -0.08169436 5.217408 1.1601517 0.47702843 0.5629642 -3.736161 -2.8505147 3.0428672 0.00479044 -0.25124866 -1.3303254 -0.32563534 -7.405599 3.2354062 3.1043837 1.1487819 1.0485245 -0.024611583 -0.5232763 4.569744 3.741209 -3.7175293 4.948055 -0.18367949 1.6958662 3.3367941 0.65666837 -0.8668091 1.9918948 -1.0607531 -1.5539029 0.26591238 -5.155039 -3.692225 -1.4733522 -2.039151 -1.6855264 4.3234563 -1.4498854 2.9830315 -0.6587592 1.1824967 7.7231026 0.8929405 0.32101202 -1.0062667 0.32901335 -1.705077 0.25284797 -0.5169424 -0.93152714 1.6562505 -4.1166058 -1.7751822 0.3043148 -2.0948389 -0.69232213 4.607072 -1.3229601 -3.1568215 1.3120844 -1.1124747 4.516537 4.5725403 0.39369145 -3.8382168 -0.014878415 1.262479 -2.7141523 1.4747621 -3.529719 0.5549655 -2.221001 -1.0829217 1.5761036 -2.742841 -2.3425925 -0.8951727 2.9065044 0.34492758 3.556617 2.1920054 -1.8576987 1.1967685 8.291269 6.922291 -3.025554 3.3279364 3.876904 1.7557466 -1.471142 -5.0343237 -5.1270404 -5.1630874 4.505607 5.3575463 -2.9926286 3.9304147 -0.752731 3.3886158 0.75168484 4.9040546 0.06304183 4.172358 -1.6503634 1.320941 -1.9240303 -0.8728938 1.958159 3.917265 1.9077041	3-diazoniobenzenesulfonate is the aromatic diazonium ion that is diazotised 3-aminobenzenesulfonic acid. It has a role as a hapten. It derives from a benzenesulfonate.
45259183	0.82423615 1.8324293 -0.3285993 -1.3520015 -1.9241291 -3.5238254 -1.5916591 0.13550413 -1.8224641 2.284518 2.562028 -1.9613897 1.4906741 -1.133951 -0.5945304 -2.3708 0.11542044 -0.5235535 -2.528433 1.2381029 -0.5526185 -1.6606209 -1.1049222 -2.0854776 -1.4878507 -0.17899421 1.5356321 2.702962 -1.2359911 -2.114346 -1.5609789 -1.607938 -0.123462334 1.6122144 2.5661225 0.36159873 -0.5739379 0.7709941 1.4504021 2.4717352 -0.81144845 0.6482431 -0.07441734 -0.33108148 -1.5555652 -0.106289625 -0.7309468 -0.42348516 -1.094589 -0.1985307 2.990086 -0.37664455 0.78130513 1.3841664 0.86638296 0.28561622 -0.43813106 -1.0956684 -0.9469231 -0.917194 0.9680935 -0.54731625 -0.26724637 1.0270482 -1.3210413 2.0212789 1.6656039 0.81086564 0.87801176 -0.35769522 2.0690124 2.279896 -3.4437447 -1.4499445 -1.5014268 -1.2079166 -2.8067338 0.2856316 0.30350593 1.717675 -1.6575184 -1.7751448 -1.6457615 1.8892885 1.252935 -1.3725818 -1.1161807 0.27122927 0.90839636 0.29848516 -0.81275344 0.81992173 0.05818826 1.6872976 -1.6797035 0.06000273 0.696375 -0.9902981 -1.2407925 -0.47092205 2.5821466 -1.7268981 -1.7142427 -1.1503574 -0.58276194 -0.38138533 -0.18801825 -1.4068125 -0.052937046 1.1831253 0.35541737 -0.22447225 -2.0879195 -0.4334289 1.6048343 -0.357711 1.077581 0.84217536 0.7883688 1.370086 0.6674078 -1.6355685 0.71514547 -0.10636288 -0.37326628 -2.1554713 2.7392251 2.0329595 0.20675787 0.46756983 1.9301754 -0.6531776 -2.1907616 1.8733479 1.0306829 -0.23563233 -0.118877485 0.16077675 3.1650465 0.73459876 0.83217186 -0.51354206 -0.5354998 1.545634 2.4397779 -3.412735 -0.36314157 1.9187292 -0.43588609 -0.11916921 -1.0723473 0.43421894 -1.8758159 0.035379216 1.418442 -0.22567216 1.3328474 1.2304131 1.6250539 -1.0380933 -3.1042886 1.201357 0.66548765 -1.5695899 0.75995415 -2.305756 2.6824002 2.2522008 -1.794449 0.053138092 -1.1577866 2.0530295 0.90003914 1.0780419 -0.036178526 -0.5426253 1.538908 2.3913653 0.8430567 -2.2672772 1.5320501 -0.4249606 -2.2921715 -0.954117 0.18174979 -0.973974 -3.0623252 0.009906571 1.1908395 1.2918525 2.4340792 2.8410935 0.8749504 -0.3653736 -1.6860793 1.4235934 2.9355261 -0.13835001 0.9845597 0.43813437 -1.500951 -0.4860955 0.08484867 1.7451124 -0.4994471 -1.0045048 2.038468 0.036699265 1.9515556 1.295335 -0.033568993 0.4198534 0.58177614 -1.0615249 2.1931186 -0.11577101 -0.72983754 -1.5668882 1.1792333 1.032674 0.70867646 0.84643704 -1.4975405 1.4457514 -2.8501422 0.91203654 -0.45522904 -0.749016 -1.7744039 1.3557718 -0.18959332 1.1809311 -0.983948 -0.6183955 1.30614 0.296095 0.84415185 -1.863934 -0.7753253 -1.2447854 0.8845115 0.9003958 -0.80119073 -0.69509196 -0.4233657 -1.4274765 -0.3582632 1.0073406 -0.88070536 0.34865016 1.7276726 0.7491192 -1.3876369 1.1769961 0.17997958 1.2594883 1.1946642 -1.373859 0.71262443 -1.2074524 0.39253476 -1.9292022 -0.7625366 -1.6672517 -0.6035239 0.9906756 0.73996305 1.8326515 1.4929351 -0.53368646 -1.7084166 0.011798441 2.0516968 1.9572021 -0.8127915 -0.6075461 1.1266235 0.51338446 -1.04141 -0.6556117 -2.0781896 1.1652405 -0.62679 -0.8354257 0.16568667 -0.1755422 0.29968837 0.20688128 -0.032575276 0.07386796 3.4156246 0.35889918 -0.041794375 -0.45966926 -0.051961754 -1.4601184 0.3067956 0.9288084 1.5082115 1.5481131	2-aminobut-2-enoate is conjugate base of 2-aminobut-2-enoic acid. It is a conjugate base of a 2-aminobut-2-enoic acid and a 2-aminobut-2-enoic acid zwitterion.
70679254	-11.078674 25.871222 15.301357 -2.7825975 2.9428115 -73.73078 8.961145 -1.1824505 44.528145 16.835278 -0.8061031 -18.20017 -34.820637 21.561949 19.330633 -11.805432 19.446634 -33.314632 -87.426125 42.305992 -21.392048 -56.007553 -42.475266 -19.280634 -32.926075 7.8147097 11.051534 23.198336 5.4245653 -22.99774 9.163413 -7.6737623 11.446666 32.932335 62.001278 0.8735252 -19.334328 38.886448 9.94926 0.73074025 -40.147255 16.19984 -7.0956583 4.345755 -11.77484 -0.030482085 -3.6768835 27.280334 -4.457628 78.49806 27.517258 -11.969433 38.044117 7.45271 57.805573 -0.28167415 -14.15394 36.905342 -14.288236 -9.233276 17.06728 -27.155523 4.409888 20.334995 -23.833166 0.4449615 17.647242 14.178984 -2.1432073 -27.578453 2.964869 17.447483 -39.59643 16.196632 -0.7035886 -24.645834 -64.75954 41.376606 -3.1130111 9.068047 -36.289085 -27.275766 -20.93881 11.157611 21.853304 -9.286404 33.703323 10.87944 30.866222 -12.584106 -4.9640107 0.08582761 -1.1230102 14.867217 -7.6584096 -18.766117 32.95438 10.412506 -0.089327484 -13.629764 36.687576 -2.5826976 -51.856876 -2.523278 32.44394 14.995911 -5.4805765 4.0822053 6.7964954 20.450874 -27.789093 23.270254 13.366665 -7.1572957 54.475075 -35.4891 -16.349913 20.306143 38.295094 30.775328 34.903107 13.099546 -42.703373 -13.59626 26.300623 -73.34787 61.63422 30.52541 -45.355297 30.969763 0.6137253 16.762205 -47.61474 63.524746 78.68151 16.720802 18.61773 -13.027118 59.866596 51.29403 -30.902615 -1.1160154 13.640126 17.801641 83.285515 -30.946009 -28.346516 61.918438 -47.40295 8.176281 32.33744 16.01369 -36.135544 15.48381 0.7465967 21.34339 68.615906 38.815464 75.07895 -15.792944 -70.15747 2.6290216 -34.19494 -2.507977 22.948643 -10.464182 103.90723 29.42062 -42.447853 0.3216772 29.704245 41.489906 31.893072 -9.030883 -12.277257 1.0887913 51.194836 49.070282 -12.43012 -8.986071 -39.32281 9.111884 -36.440186 1.7263554 4.6281133 -13.008254 10.447295 -30.191856 13.601569 -3.2091565 25.33952 19.658781 9.602072 25.052921 2.9862313 27.551302 6.902869 3.8021955 8.352647 9.505249 2.049599 -6.877751 20.362795 50.963997 19.579718 -4.3815274 -7.9868975 2.416769 -2.432309 30.162928 7.2804403 -10.677044 -27.978703 -15.186198 -19.092638 32.160004 -9.553449 -0.09194011 18.965204 -21.843899 -8.382112 -1.2625856 -3.9582434 35.92117 -16.047844 -35.0108 -36.417515 13.215312 16.00278 20.295233 -0.7795104 9.530979 9.12045 4.3403482 -7.9593177 6.332955 40.16882 -3.6093502 -52.78017 -23.28021 -10.536689 -3.8954322 -0.49482042 -11.059676 30.98809 8.787434 6.2445507 -26.989096 -10.548265 -6.819701 13.070805 12.655237 -23.236391 20.469368 23.243565 30.938013 0.47610372 -54.979717 -23.914564 13.251272 -25.454824 -25.564945 9.713065 -5.910057 8.14257 -16.177261 26.055717 22.56998 38.665775 -9.550173 4.1003695 2.5567105 5.9692607 4.3909082 57.28909 52.263718 -6.816948 -25.700163 28.374584 25.085764 1.0230484 -9.971372 9.118352 1.5128825 37.492264 -34.080578 -21.2804 -13.956393 45.495987 12.178049 21.15391 -22.944307 65.112465 -6.0500026 17.664341 -56.830803 -10.401174 -13.622378 32.100376 14.977139	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino nonasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl trisaccharide branch. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.
91845264	-2.327127 9.6331835 5.842348 -0.01698343 0.92930377 -25.047787 2.4111876 -0.91676736 15.456633 4.9076033 -1.6525576 -7.154688 -12.516331 10.375101 6.412874 -3.263135 6.6705704 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268465 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.2094176 -6.1807647 2.5901737 -1.5200398 4.106867 10.553971 21.651543 -0.8504305 -6.4560146 11.793383 2.688532 -0.27513066 -14.779298 3.548127 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929898 0.50187653 17.737722 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477346 -2.0348852 2.149269 -8.80338 -8.832501 -6.0497727 2.8151631 5.634663 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.5079725 -1.5093744 -0.9675826 2.2456665 -0.8849634 -6.8859825 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127221 12.198043 5.784292 0.05041632 3.8765001 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763753 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976498 18.285799 26.465326 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916312 0.7550255 5.9930053 4.4381948 26.932392 -7.2063165 -10.398539 18.721075 -15.527658 3.4320884 12.275757 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696689 -2.9476354 -0.7403698 -13.8894005 2.8463154 -12.124667 -0.4190532 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.742531 6.607508 2.2565207 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.6887306 -0.17064288 10.499933 2.9981654 -2.3677135 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.50390995 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394155 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.533235 -3.2487824 -1.6534991 -1.437134 10.91601 3.7739246 1.395242 -8.576841 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710343 3.9322748 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372954 0.2677956 0.45074913 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.7428737 -5.876205 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.9200106 9.933538 4.575466	Beta-D-Glcp-(1->4)-[beta-D-Manp-(1->3)]-D-Galp is a trisaccharide that is D-galactomannose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-mannopyranosyl and beta-D-glucopyranosyl derivatives, respectively.
443188	0.31492913 1.3370844 0.04520394 -4.2794566 -3.320993 -3.5858772 -0.33791706 2.0392969 -2.2055738 4.051872 1.2788967 -3.1514084 0.68126017 -0.36357352 -0.95682526 -2.8575356 1.7368944 -1.6384565 -3.360584 0.57516 -3.2936566 -4.6473694 -3.168595 -4.8330674 -2.0100439 0.45059028 2.868048 5.951815 -0.96812826 -3.2001154 -1.7702519 -3.3187923 -0.7974243 1.8871981 2.4448385 1.8029637 -0.9803819 4.0191584 0.20753068 4.4525633 -0.122253776 -0.56492865 0.93730754 -0.9514478 -3.357125 0.09207693 -0.54329085 0.47968984 -0.97569317 3.1701548 3.979656 0.06611152 2.6475284 3.4668033 3.5786834 0.20697461 1.2507657 -0.49819252 0.16096818 -1.0348437 0.47928542 -3.0446527 1.1954135 3.7861052 -1.9517753 2.759158 2.8336914 -1.2085037 3.219213 0.42736483 2.3603005 3.7114077 -4.8367496 -0.14985113 -2.6697104 -0.99114525 -4.0094185 0.8217598 1.0332117 1.4837987 -4.839066 -1.9620571 -1.3293083 2.1126523 3.21965 -2.3262334 0.7312037 1.6016811 2.7999613 0.9395096 -1.1159868 2.723357 0.53512144 2.728619 -1.8276404 0.98313516 1.461267 -0.9489708 -0.57534254 -0.71023524 3.1006076 -0.91433394 -3.3666694 -3.6020634 -3.4713197 -0.08089502 -2.9732435 -0.708871 1.273028 2.6551764 -1.7236012 -1.262991 -5.036027 1.3067714 -0.31640935 -1.2600989 1.3134106 1.2885171 2.020651 3.387961 2.3785696 0.39499468 -0.3710623 -1.024797 -0.46509624 -3.747277 3.565278 4.720514 -0.7861012 0.94974387 4.394694 -0.64760053 -5.2452164 2.7199001 2.8134525 -0.4100529 -1.19342 0.6086046 9.279467 0.27645156 -3.0606494 -1.1597972 -1.3628848 5.314981 4.4383945 -8.346685 0.7492331 1.5661861 -3.1677895 1.5511026 -1.7192366 -0.2642501 -6.2971244 1.9700797 2.2387946 -0.6690032 3.4761624 4.289873 4.3759413 -1.1292849 -6.0699077 2.471563 0.25355843 -5.754797 -0.67753303 -2.835854 2.3832436 3.4299643 -3.1469686 2.3922966 -0.53647953 3.6177745 0.57918346 1.9718969 -0.87455714 -1.7633038 6.0296326 4.623897 -1.9484812 -5.2922163 3.8476174 -0.46985897 -2.9535131 0.9072782 3.1637592 0.47871715 -5.476308 2.0703983 2.276995 3.2297008 3.8781662 6.2100577 0.6962107 -1.5827638 -2.270665 -0.061787903 3.4040763 2.070432 1.2267989 0.14004642 -4.0441837 -1.2767074 2.1763012 3.4837704 -1.2258894 -2.3867369 1.9025712 0.4900158 2.7002676 2.157323 -0.2527693 0.46817523 -0.27035138 -2.578172 1.8444436 -0.5774769 -2.6835082 -2.0303411 3.8195486 0.92179114 -0.19281012 5.187451 -3.0557873 3.138659 -6.9470043 1.8648584 -0.8590479 3.1898043 -3.7113624 2.6824102 0.5263745 0.97199464 -2.3223019 -3.7383273 3.2026527 1.1003765 2.8500147 -1.695211 -1.5980479 -1.6108283 1.6705186 2.0547712 0.5381712 -2.9018161 1.3721893 -1.1228127 -1.0713209 0.45741063 -2.5885234 0.34007007 3.065436 1.8335549 -0.92160195 1.4303064 -0.5321155 -0.4253044 3.676784 -2.0196025 0.40461496 -0.8630109 0.86582035 -4.158229 0.7736039 -2.2384706 -0.3449291 3.3286443 0.9385748 0.2078718 2.8161845 -2.4803195 -3.521832 0.0728279 3.0888493 3.7726078 1.9200534 -0.41099304 -0.6279874 -0.15114519 -0.49878794 -1.6915486 -6.287481 2.01501 -1.4234475 -0.7473817 2.162289 -1.316344 0.1332989 -0.98751044 2.9648879 0.10480555 6.386308 1.425973 2.6060433 -1.560251 -1.3626115 -5.3388042 1.0863165 0.7788962 3.0100267 2.8816109	(3R)-3-isopropenyl-6-oxoheptanoate is an optically active form of 3-isopropenyl-6-oxoheptanoate having (3R)-configuration. It is a conjugate base of a (3R)-3-isopropenyl-6-oxoheptanoic acid. It is an enantiomer of a (3S)-3-isopropenyl-6-oxoheptanoate.
10111	-0.14592089 1.157593 -2.723219 -0.38871294 0.59562135 -1.9203339 -2.4737263 0.1987622 -2.2931726 2.860635 1.1438231 -3.6249285 0.38220438 -1.5795686 -0.252771 -1.6918707 0.51852477 -1.5321625 -3.9272413 0.97530556 -0.2852588 -0.0472816 -0.6320587 -0.8620039 -0.085738145 0.15092064 -0.6306558 1.3470236 -1.4037149 -2.5422814 -0.39370012 0.64148265 -0.22548954 2.103684 1.1803087 -0.6170221 -2.5453584 0.57272387 1.2347554 0.89680934 -1.6270274 1.10648 -1.5516247 -0.013604626 -2.197364 -0.62255496 -0.6112624 -0.5763372 -1.2396425 1.0981432 0.29535228 -0.27816945 0.108319804 0.36418492 0.57366526 0.20063585 -0.69200444 -0.9121251 -1.4701543 -1.6048431 1.353884 -0.8627822 1.5348109 0.49471557 -1.2339674 1.4033465 1.1945424 1.4222374 -1.7879965 0.9520112 1.6649584 1.0461404 -3.6470542 -0.5279111 -1.0079051 -0.8711898 -0.4475585 -0.58825415 0.88027334 2.9748673 -1.0584009 -1.3900515 -3.3449147 2.7530532 0.6033028 -0.7728975 0.17227623 0.39325368 0.97156435 0.32564646 -1.115805 0.6201653 -1.6073803 1.0301143 -0.58028585 -0.43568805 -0.24363321 -1.6358964 0.3733123 0.57650447 1.5737116 0.30215806 -0.9450559 0.19717859 1.0871515 -0.855768 1.7028117 -0.19836168 -0.43533236 0.93625766 -1.3236599 0.8742308 -1.5307157 0.21926786 2.0299706 -1.174748 2.0477233 0.2537358 -0.3127301 1.3287239 0.28239328 -1.0743134 -0.16000986 0.4536981 -0.5394782 -0.71581507 1.962753 2.0729806 0.98224294 0.8381555 2.3623893 -0.78101796 -0.22205819 1.881154 -0.6885842 -1.7503595 -0.9483405 0.42808926 2.056093 0.3713784 -0.16695268 -1.4345839 0.40513778 -0.060396127 2.0472806 -1.0456532 -1.4468944 2.5098953 -2.7493868 0.0685021 0.6113528 0.007590249 0.3350931 -0.19110042 0.42040166 -0.02207673 1.2012244 1.1693609 1.1467862 -0.67897844 -1.4386295 -0.99956495 -0.16338177 -0.74890286 1.415256 -0.95369476 2.7923133 1.2774491 -0.5278831 -1.2164687 -1.1891423 1.1399103 0.99902874 0.4176271 0.81158614 -0.9946542 1.554539 1.2586021 -1.2906808 -2.6881003 0.6861138 -0.6577445 -0.73884827 -1.3693461 0.9870214 0.61666405 -1.2233365 -0.9431916 1.6717917 0.9270555 3.3351765 1.478955 0.028207503 0.043124944 -2.5387473 1.0335823 1.0443981 0.42766368 1.3245413 -0.2019245 -1.2858818 -2.1247683 0.02645056 0.93954706 -0.122256376 -0.5683082 0.72705466 1.1224629 1.3233804 0.9980411 -0.69835055 1.6655302 0.55528224 -0.6355349 1.2330308 1.1508427 -0.24562034 0.5662339 0.49970868 0.24705295 0.067404106 -1.7631974 -0.4276413 0.4430651 -2.1793256 1.2539662 -0.6050453 -2.753978 -2.0174727 0.99983865 -0.9599382 0.5233122 -1.8577162 -0.07738154 0.05570521 2.2110682 1.0618968 -0.97452414 0.84179556 -1.0028396 1.3377049 0.7046296 0.015886206 0.7105181 -1.2717122 -1.2914943 1.1412296 -0.080157936 0.82414025 1.2084333 1.1795235 -0.5954181 -0.79710865 2.1534119 0.52134657 2.8172565 0.60901916 -2.0663037 0.5036314 -0.97102463 0.54033005 -1.2640002 -0.82868236 -1.0477271 0.9150715 0.3620504 0.4827992 2.8033996 0.956705 0.5024451 -2.6570663 0.01241249 1.2709516 0.7746943 -0.31303558 -1.1016817 0.56679344 0.7174801 0.30692923 0.10803366 -0.5731168 -2.0714612 -0.09331619 -1.1454475 1.1967936 -1.1592305 0.94857603 -0.06712908 -0.49231294 -1.0997492 1.4253601 -1.4041919 -0.058769517 -0.33353132 0.2538713 -1.7733834 0.9175474 1.7181764 0.930606 1.5707797	Methylguanidine is a guanidine in which one of the amino hydrogens of guanidine itself is substituted by a methyl group. It has a role as a metabolite, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a uremic toxin. It is a conjugate base of a methylguanidinium.
168759	-4.944612 1.4200114 -2.684331 -1.0488936 1.748412 -7.437882 -7.372529 1.0053606 -1.6301388 2.6718414 7.4209695 -10.363649 0.07634388 12.311222 5.351003 0.7347195 4.379496 2.5237746 -11.759082 5.4890985 -3.1624024 -6.443269 -4.5824695 -7.12689 -0.9460545 1.0585618 -3.2897677 12.498296 -0.6790594 -2.1631272 4.671864 -5.6850166 5.0179143 3.1499681 1.6503584 3.5603323 -0.27129874 3.1155658 -1.8336346 -2.9462004 -5.1910887 2.1398284 1.9011147 -4.4287486 1.3780794 -8.533862 8.992197 -5.047167 1.1256542 7.2243104 6.5764294 -3.213387 5.796733 5.0132117 -0.7136656 1.0607643 -6.2816653 -1.8257446 -3.970148 -0.6312537 -2.7867534 -3.6837442 -5.004501 6.74656 1.7230444 -3.5236943 3.5513217 1.0801297 2.0804935 0.7979533 -0.29406375 -1.5196977 0.04799533 1.2432345 0.37821585 -3.058366 -8.045021 13.732822 7.709479 4.504605 0.8908052 -4.3625183 2.9475517 0.87091047 0.28344515 -1.8615977 2.4126391 -5.766632 13.437887 -5.7785916 -1.3474435 -4.1499205 -0.28787428 -2.7562053 -2.62737 1.9284096 0.41361243 1.7086 -3.6524215 -2.2750964 0.32761854 -7.4381337 -9.945972 -5.3590784 8.679733 4.7816978 0.7843337 -6.6628685 3.2142231 4.6653 -4.160562 -3.1081417 -5.595133 -1.4465445 10.668936 -4.70426 0.98694044 0.21765143 4.9024467 5.6444817 3.638501 1.4190919 -5.938876 -0.93099904 10.345303 -12.832237 7.640638 9.157911 -3.0580845 3.4425795 3.1612759 1.2518502 -8.712783 2.0552888 10.761023 7.093894 2.3476562 -2.7241418 5.1944604 6.80332 -2.532498 -0.94265723 0.0064423084 5.282599 7.923771 -6.3966694 -0.14120372 1.0370245 -9.176485 0.23399109 6.2780027 -2.8492095 -13.894774 1.0897615 -2.2034087 1.9694076 8.546187 -0.9513498 3.0155337 -7.648084 -6.5672774 0.36506706 -3.5766425 -4.361432 7.825742 -3.4280486 12.043663 5.4310527 -3.3782148 -5.8523927 1.1246457 3.446464 7.540254 -2.0253468 -0.034481794 -3.3163247 3.9981852 3.9813697 -7.0245004 3.7542236 2.698786 0.13316423 -9.493937 -3.610806 6.0993247 -1.5940076 -2.8163345 2.8531613 1.2490734 1.6883307 5.681738 -3.6439228 1.1932249 0.5984323 -4.999059 0.49926633 4.349661 -0.07433757 0.96229964 -0.28307378 0.59112555 -6.6934705 2.7160046 5.1224475 2.1360235 -0.44720814 -0.8889094 -2.282713 1.8908056 2.8774292 0.29466113 2.8262854 3.2660947 -4.4038525 4.608309 3.269677 -1.2295628 1.3699034 -3.7521782 -3.0246801 6.582919 -10.111172 -8.991658 -1.2182791 -6.7972307 -3.1192868 6.2825475 -2.3698716 -0.96259105 -5.563526 3.4139912 6.078832 3.412446 -1.2210829 -1.9005132 1.6211264 -1.8462485 2.7482746 -2.5004218 -1.3279301 -0.31387648 -8.225164 -6.7154355 1.6955626 2.6857154 -4.0185766 4.127094 0.7153239 -5.8547945 0.45953405 4.9878926 7.790543 3.5546038 2.2960784 -6.0144615 -0.00082196295 4.438101 -7.511625 -2.0785859 -6.919482 -2.338058 -7.255769 -5.129004 3.5589247 -9.377169 -1.0309625 -3.465205 1.4153979 2.193046 5.943855 0.9472149 -5.618608 0.09309583 7.997475 12.628151 -5.101007 2.9563475 5.3460917 -1.0150993 -0.7846926 -13.367435 -7.0330195 -8.028464 9.233737 7.651646 -6.068301 2.0269108 -1.9657567 9.332716 -0.16487831 0.81097376 -0.8616152 10.439847 -2.2711918 3.3690784 -7.512272 1.9887633 -4.438312 0.6416434 7.6681814	(-)-pluviatolide is a butan-4-olide that is dihydrofuran-2(3H)-one which is substituted by a vanillyl group at position 3 and by a 3,4-methylenedioxybenzyl group at position 4 (the R,R stereoisomer). It has a role as a plant metabolite. It is a member of phenols, a member of benzodioxoles, an aromatic ether, a lignan and a butan-4-olide.
73607	-2.062214 8.412012 0.019895628 -1.6592903 0.81435823 -16.689428 -4.9888077 0.4357233 3.514466 2.9739294 5.9862647 -8.982981 -3.51921 14.071837 6.8736515 -1.3107533 6.5793986 -2.4421916 -19.955383 10.20495 -4.7090306 -10.537223 -4.7922306 -7.781232 -4.171133 1.5901263 0.083551615 10.821953 -0.8399768 -3.780023 1.9838037 -1.4496696 5.9518905 7.8471475 7.9010596 2.629908 -0.8457889 5.7216563 0.08450886 -3.2683542 -6.6479254 4.8775835 0.22853449 -5.0575547 1.0764784 -5.5721536 6.8253436 -2.2426016 0.9434866 12.516005 8.574669 -2.0380118 7.345715 2.8154702 4.7493014 2.525362 -6.676072 -0.2804849 -4.849679 -1.6033645 -0.91346216 -3.602316 -4.2432795 4.5162144 -2.3389914 -2.4699876 2.3834376 3.7314482 -1.8461144 -0.62963355 2.2928233 2.9612515 -2.6919246 3.285111 0.09344075 -5.961917 -13.533455 14.33329 6.2856994 6.7496886 -1.4314673 -7.5986986 -1.5157163 0.28237736 2.2487497 -2.6594892 2.4727848 -3.887234 11.887302 -5.695087 -1.6378975 -6.288369 -1.185204 1.3275825 1.1351129 -0.46776554 4.7852054 2.5041828 -3.9502563 -1.8363599 2.859915 -8.144073 -12.440724 -2.2380567 9.39248 5.2223682 -0.9699338 -4.8996625 2.8362458 2.3886707 -6.204221 -0.51237154 -0.68948716 -3.0319755 13.950824 -8.224576 0.009601794 0.5017202 6.598809 8.35368 7.827981 1.2424564 -9.20787 -3.1662943 10.731067 -15.931871 11.7221775 7.913456 -8.939872 5.8780103 2.2853322 2.8052535 -11.840735 6.4512744 18.691883 7.499595 2.1942406 -3.491656 7.4853044 12.947152 -6.2500315 -0.80780256 0.83998644 5.807757 17.670975 -8.312362 -5.528833 6.71906 -11.111164 3.4975724 12.177399 -2.02057 -16.605253 3.786872 -2.7266762 4.066553 12.679817 3.3398492 7.4409714 -10.186211 -10.313596 1.1922159 -5.2251315 -3.3632576 8.83399 -3.4006338 21.370617 7.5529137 -6.957742 -5.4923053 2.2151072 5.618644 9.189346 -3.6703963 0.6537642 -1.7956277 7.66661 5.9673195 -4.614645 3.855687 -0.7182152 0.5043455 -12.35066 -3.5079072 4.0136943 -3.4473455 -3.2633202 -2.081604 0.80090237 0.27408442 5.7826395 -0.21350008 2.1876433 2.8615978 -5.898994 2.2432008 5.2735887 -1.8423554 0.004839897 0.38886833 3.5054233 -8.533855 4.838686 8.854261 3.961807 0.43046096 -4.000397 -1.6074758 4.5838647 5.4908934 -0.06111134 4.1933484 -2.8188367 -3.7520328 1.742875 5.251166 -1.0257581 3.3555212 1.2432469 -5.927402 3.1990275 -10.118834 -5.612127 2.437538 -6.4951377 -6.5128093 1.6891263 -1.6561549 3.2294588 -1.7844305 4.24407 8.904709 4.9892607 -1.2968906 -4.7711406 -0.40608934 2.0102024 0.72285414 -5.2201686 -5.7338495 -2.1066465 -7.4600472 -5.9298706 -0.6277257 4.091533 -1.096549 3.1976087 -3.003048 -3.2808304 -0.7495214 2.718656 8.472613 0.3517591 2.7590103 -0.48322323 3.7367675 3.4550977 -11.193829 -3.068922 -3.3370824 -5.7609854 -6.955962 -3.5931385 3.281459 -7.0451045 -2.1475348 1.8912709 1.9877005 3.7404325 3.742069 3.2080786 -2.7591164 0.72543234 8.941006 15.434389 3.7640686 3.8835516 1.7423118 4.3148184 1.8798292 -9.939056 -8.706778 -5.6510296 7.161248 9.229526 -8.551229 -0.12053263 -3.0709498 13.407603 2.4882011 1.0246705 -1.3634071 15.829657 -2.119937 3.9029949 -10.987834 1.887672 -4.5732293 4.74229 7.9415793	Sakuranin is a flavanone glycoside that is sakuranetin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a flavanone glycoside, a monomethoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a sakuranetin.
71092190	-0.0076138824 7.5523067 2.2363713 -0.6517007 -1.0143318 -19.297129 0.24285185 -1.0946014 13.267065 5.168642 -1.06701 -4.8567615 -10.420309 9.915466 5.0572643 0.7942234 7.2342024 -8.035539 -24.805523 11.77366 -5.941285 -15.311288 -11.818568 -4.6358304 -10.925143 2.3233547 1.1715921 8.387852 2.933243 -3.7053847 4.5849705 -1.528851 4.315367 9.529271 19.1057 -1.6718725 -4.9339185 9.296874 -0.6264334 -1.1827207 -14.495935 3.6446526 -0.65348184 2.2335231 -1.7625289 -0.5093806 0.9353391 5.867439 -3.2347746 21.754307 7.424619 -4.8562512 9.947287 0.5714664 14.013463 1.990258 -4.172982 11.507702 -4.0753055 -1.250268 4.8871937 -9.287155 -0.30651242 7.8514853 -5.312395 -3.1894119 4.388235 5.370754 -0.81660116 -10.051917 -0.28136057 4.280942 -8.253974 4.9326277 2.717 -7.3942785 -16.96281 13.48208 0.971322 1.6401424 -8.989326 -8.1868925 -4.1455894 2.5650666 4.0053983 -3.0380888 8.841439 1.161504 8.733226 -4.6549845 -0.14389105 -2.4816215 -1.2817587 1.3940715 -3.6500158 -4.46934 7.7354755 1.6506515 -0.008194877 -5.151191 9.684925 -1.9215052 -13.854623 -1.5198209 13.433845 5.108977 -1.7897084 1.3906736 1.2771364 4.2713485 -7.503366 6.064899 6.186919 -1.5836549 17.796911 -10.700873 -5.491867 5.5745363 12.255874 7.2894454 9.487078 3.2321506 -12.0983305 -5.4211116 6.5712957 -20.570639 14.281706 9.065495 -14.825158 7.1208854 -2.5184255 3.8730807 -12.672422 13.91848 21.820353 5.4419737 7.327436 -4.004243 13.297908 14.409206 -7.126144 0.7074441 4.203329 3.4774368 19.469921 -5.4321933 -8.271203 15.818816 -12.543807 2.0427673 8.868675 4.531548 -7.9779487 2.7659216 -0.18421501 6.7341943 19.88058 9.5394745 18.583754 -5.1891713 -18.656052 0.16572192 -7.9401617 -0.20953214 3.779531 -2.2986984 28.601482 7.434294 -10.545129 -2.547845 8.494204 11.607954 8.057133 -3.212083 -3.1868792 1.6527973 11.030097 10.991744 -3.8169823 0.62106717 -11.969946 1.8312978 -11.987218 0.095580325 1.5342622 -3.3629127 6.6937366 -10.308957 3.0042384 -1.8918035 6.5062947 5.3562717 3.0623853 6.8934126 0.4838686 8.815431 2.1827385 1.5846739 2.383632 1.7844635 2.0303698 0.32023543 6.117636 13.861016 6.801446 -0.27818394 -2.1314945 0.17841285 -0.4114567 8.611409 2.9874022 -3.0621932 -9.072734 -3.895579 -5.6193643 9.147267 0.43163693 -0.6158816 3.0297914 -7.6964293 -1.1123664 -3.9824328 -0.9416238 9.993798 -2.990582 -10.810483 -9.202819 3.0927913 5.1133285 1.5941178 2.1013553 1.7716061 4.006222 4.279662 -2.9342191 1.2610602 10.747794 0.7230476 -12.963428 -6.318262 -4.8635583 -3.1204147 -2.276446 0.52443564 9.83347 2.7871187 1.5920072 -5.578183 -2.6560624 -3.6759655 3.287266 3.0203333 -7.751794 6.831359 6.5216393 9.081138 0.8398347 -16.09122 -6.65302 5.240901 -9.150477 -5.5643578 2.764103 -0.37979403 1.0997428 -4.9799914 6.6493125 3.9298954 9.374389 0.3982598 1.6384568 0.54291046 -0.26973864 0.30461025 16.79437 14.06126 0.104894966 -7.5252533 5.048095 6.910298 1.4740537 -4.8567142 1.876575 1.2231798 8.91654 -10.907863 -8.073896 -6.290209 11.813546 3.7307324 2.4144232 -7.0718846 19.542416 -1.2328622 3.761336 -16.29971 -1.4678909 -6.011377 7.550125 3.642753	Beta-D-Glcp-(1->2)-beta-D-Xylp-(1->2)-beta-D-Xylp is a trisaccharide consisting of a beta-D-glucopyranose residue and two beta-D-xylopyranose residues joined in sequence by (1->2) glycosidic bonds. It derives from a beta-D-Glcp-(1->2)-beta-D-Xylp.
132274114	2.3163054 3.8113034 2.2566643 -7.8798795 2.8555975 -7.018675 -3.55969 4.583318 -6.9969144 4.671299 8.225355 -9.137478 2.629778 0.5619621 -1.0389724 -5.507955 -1.4238448 5.1548905 -13.238558 0.6401372 -4.974624 -6.0750356 0.564363 -11.850067 -4.1334515 8.211026 0.45511183 12.593451 -5.5505114 -9.215402 -0.27722827 -7.9573574 -2.443241 5.63296 8.937045 7.6814466 -4.7788806 16.379498 -0.47634235 9.919097 -3.3079417 -9.057575 -2.2446344 -2.4857178 -12.934769 1.7420915 -0.033653855 1.5984005 -0.88496304 4.91653 9.169929 2.947674 8.662741 4.0135984 6.869041 -7.844857 2.400865 -1.2409499 -0.69205487 -4.715017 -0.44788653 -11.521888 1.909198 12.566994 3.9764736 2.6019852 1.0857481 -1.2120486 5.561658 -5.7366157 0.5817307 0.6648537 -7.0332885 5.8433805 -2.2449155 1.9176488 -4.9191494 5.7912583 2.5218031 4.432307 -6.5928054 -1.3260033 -0.66588336 8.228043 2.7389262 -1.3725351 3.2058372 3.8427732 11.818459 -5.3170476 0.10195033 5.958864 7.536338 -1.3735987 -1.8204486 0.62073433 3.227851 0.6650856 4.9591503 6.0364795 5.485514 2.9432251 -4.342126 -1.6437509 -12.382903 4.667292 0.1958047 -2.6210518 5.3282137 11.211719 -7.2848983 3.4215446 -12.201521 -2.342644 2.2837188 4.1490316 -1.4920717 5.5176024 6.198861 8.976408 14.1125345 0.968416 -4.0861883 -0.41259328 4.064792 -21.193007 11.0278425 15.8132105 -0.32710227 8.781716 12.629427 -8.512282 -5.5643077 3.9282951 7.188401 -1.2333726 4.1930394 1.9563173 16.630968 1.2916182 -7.8247085 1.9679428 0.74231863 5.3306656 13.184283 -16.742382 -2.7895246 11.0477495 -9.184346 0.6185105 2.508983 -0.8198862 -12.89171 2.7649324 -5.0474176 4.716001 4.786627 10.731638 17.591513 -1.762305 -11.8851 6.62966 -5.110959 -9.637382 8.50453 -1.8375378 4.7535434 12.422869 -4.3532376 9.031114 6.010261 11.305267 -0.58009624 5.1782794 -1.2238153 0.27950332 17.49189 5.312594 -12.278602 -13.714057 3.7057855 2.1044424 -6.0124707 -2.4275913 8.344803 4.234349 -7.917551 2.8442974 4.7932515 9.896234 6.9965677 16.933792 -1.4807767 -2.5373125 -0.5353615 1.4013916 2.779599 8.3828535 5.713587 1.7078384 -7.392431 -0.79315645 3.597309 2.1970284 3.6342142 -5.6927247 2.2899384 -0.7261811 3.2996778 1.9716763 -5.6361785 0.042544506 4.3668666 -9.028586 0.3589166 -1.152235 -6.01387 -2.051279 10.262937 -3.4310946 -3.2143655 8.940673 -6.6999083 4.7987638 -19.252329 1.2667148 -6.160059 0.7144349 -5.795284 6.386348 5.0950413 4.040398 -5.9058876 -7.5375667 4.6553965 1.5619674 13.207689 -1.570468 -6.632008 -0.57072616 -1.6186711 -0.7990158 3.5135787 -3.1276193 3.212319 2.564337 0.5908541 -0.015866831 -4.732662 7.8484154 6.8218575 2.44049 -1.5565872 2.031715 1.7398946 -2.6714938 8.930421 -5.92291 -6.4391365 -5.8461843 4.6171002 -7.5893726 -0.92981184 -5.630942 7.700358 2.4854279 1.8964024 -6.8704357 9.240859 -3.2329116 -6.9650493 -3.1822135 4.743051 6.2833652 2.3086097 10.960975 -2.5730958 -3.517265 5.6141453 -7.6541643 -6.6281853 0.2988981 -3.8546174 -1.1484568 8.428974 5.924448 4.2712207 -3.8776402 5.8320055 4.0281467 11.717441 4.786825 6.7266803 -2.9657261 4.473398 -9.639435 2.7547526 3.4649644 5.1515284 5.9638968	O-[(11E)-octadecenoyl]-D-carnitine is an O-acyl-D-carnitine in which the acyl group is specified as (11E)-octadecenoyl. It has a role as a human xenobiotic metabolite. It is an O-octadecenoylcarnitine and an O-acyl-D-carnitine. It derives from a trans-vaccenic acid.
24778828	7.23353 11.89219 4.928591 -12.969094 6.279386 -11.342899 -6.6561093 10.464803 -10.822979 8.848167 17.202751 -15.056384 5.0603204 -0.71575224 -1.333988 -9.795683 -0.8487978 12.1104355 -23.297905 0.74744725 -9.0486355 -8.410519 -0.08319713 -22.211395 -9.673621 14.471117 -0.3563363 20.9929 -12.452282 -14.125986 0.695651 -11.278027 -4.7334633 10.64685 18.342346 13.236974 -7.666215 29.591118 -2.849304 12.9663 -5.0362444 -16.59587 -4.3852773 -7.588436 -22.15377 2.3270736 -0.50703746 4.416112 -2.0939128 8.859665 18.171972 5.8558493 14.513403 8.9300785 12.322565 -16.032026 1.7367127 -2.9173245 -2.2592227 -8.870239 -1.9151926 -21.802708 3.189416 25.295527 10.00086 3.4451387 1.1733575 -4.2607446 11.202274 -8.130735 0.4960139 -1.2897003 -11.695515 12.050193 -2.9657276 4.2304935 -8.535944 13.450467 4.792335 6.501033 -12.09888 -2.204367 0.5439589 14.235735 3.1111803 -0.577589 8.544454 7.610571 25.787827 -12.792114 2.5901346 11.282998 14.830452 -4.175713 -3.2108366 -0.4612779 7.890182 -0.94892687 12.443668 13.906115 11.9209385 9.069021 -9.004 -1.4225771 -21.867462 9.069779 3.550029 -3.0321362 9.51078 21.704386 -12.009165 7.2182508 -20.752748 -4.192535 5.4540453 6.204176 -6.6995068 8.313329 12.792207 17.334724 26.924435 4.273776 -12.013282 -0.08688417 10.79305 -38.96075 20.428455 26.994514 1.4818207 18.812681 22.935656 -15.324097 -10.11388 9.529159 16.374342 -2.8330297 10.326618 5.5046487 28.71729 3.4722743 -12.849784 2.6820607 0.7681587 9.044199 24.98741 -31.711266 -6.7407713 25.098408 -18.72435 1.9473451 7.0952463 0.37596866 -19.664787 4.3372884 -10.448554 9.342937 9.652015 23.33394 33.090786 -3.7634304 -21.35692 8.910974 -12.94261 -15.220022 18.491476 -0.23887311 11.361153 21.645798 -11.362556 16.03903 12.546888 21.052328 -1.6911342 4.426644 -4.3408213 -1.1504927 32.513386 9.643787 -21.204554 -23.71337 2.6398306 4.8082323 -10.752076 -2.4775743 15.086501 8.638661 -7.2174625 2.682344 9.023929 16.201275 7.576145 29.244656 -3.111848 -3.0819867 -0.011317238 2.535003 4.6030264 13.683034 8.664708 4.5387697 -14.634162 -2.1171656 7.04944 6.14972 7.4750915 -11.050994 1.8613437 -1.5188495 3.273095 3.5123303 -10.697 -1.7954115 9.391187 -18.205383 -1.2558758 -1.0812314 -9.524453 -2.4830117 21.482975 -6.526102 -7.7015724 14.196121 -12.55483 8.405784 -36.203335 2.6026282 -12.689724 -0.554066 -10.035996 12.599011 6.173009 7.338344 -9.816991 -12.883998 5.059794 1.9017061 25.43401 -2.2082245 -12.521067 -1.5321997 -2.0281382 -3.3872128 7.4560304 -7.4959764 6.9406686 6.517625 2.720086 -2.5637546 -6.113947 17.206966 11.2672615 1.6977905 -0.32468176 1.9048504 4.3446293 -5.4224334 13.032758 -14.787801 -13.9744425 -10.192582 7.1825957 -11.714494 -2.002398 -11.332155 15.935308 -0.06404673 2.9800866 -12.319248 15.74159 -7.308959 -11.448121 -5.4418545 6.428934 4.239981 4.6979055 25.496895 -6.7787066 -10.359644 15.033647 -8.957525 -7.947612 -1.7100878 -9.675375 -2.6800268 17.357832 9.531748 6.274348 -6.8745713 11.950167 9.912045 18.059656 6.779674 13.045217 -3.5445383 11.72751 -13.703532 5.1377497 3.899521 7.799901 11.211515	1-octadecanoyl-2-[(6Z,9Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (6Z,9Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z,9Z)-octadecadienoic acid and an octadecanoic acid.
21124617	4.8607955 9.13295 3.4313006 -2.517286 -1.0925605 -9.337638 -1.8208386 5.301494 0.9620122 3.7957387 7.9577045 -5.0302043 -1.6893877 1.3417085 -0.52274644 -3.3340912 -0.55122924 0.19396305 -8.927134 3.9565969 -8.175397 -7.566419 -5.992661 -3.7900453 -7.016233 2.6172998 0.5400543 4.1927996 -4.438578 -5.5125504 -2.8096404 -2.7579834 -0.7566135 3.4774506 6.015594 5.0460377 0.3280733 5.8431377 -3.3718116 2.781201 -5.9839478 0.15545909 -1.6915135 -3.9671488 -4.4143877 3.9757915 3.9120476 -0.88045 -3.8295972 -0.5392273 9.42432 -0.9172138 4.164133 3.1939445 6.8068843 -2.078334 0.8516984 -0.9825904 -5.380553 -3.1596837 1.8544444 -4.8544574 2.95008 4.8370914 0.9822984 1.5481751 3.7240505 -0.24773692 2.5832589 -0.16385314 1.2700382 4.9356008 -5.619072 0.86649245 -1.9770209 0.019134521 -6.7328777 1.4402304 1.3217926 2.5187538 -2.2006786 -5.8457193 -1.5590241 -1.2145432 -0.58607143 -2.6474025 6.7000813 5.59499 6.5690985 0.31634974 -1.6308146 -1.0623188 1.755357 -0.44565332 -3.0989463 4.962963 7.1658416 -1.2685698 1.6825973 1.008757 5.981433 2.8199801 -4.579069 -4.033741 -4.389993 -4.5430417 -2.1185348 -0.9849268 3.3221045 4.9794383 -4.859393 -4.6097617 -2.9146533 1.1267706 6.8921375 1.8574225 -2.324025 -2.3408453 3.8853898 2.0026808 7.002464 -0.026622161 -11.735492 0.26106438 2.3060284 -5.8670363 7.61806 8.399389 0.45178288 4.526406 4.4832044 1.642387 -5.502827 4.511984 7.1783485 0.15369332 5.2672873 -0.30200744 9.205957 1.2226543 -0.027212173 -0.8819163 -2.0569398 4.432742 8.144732 -8.521882 1.0867062 8.174452 -2.1445992 1.5582151 3.670698 2.432286 -7.525502 -3.3595328 1.8913214 3.3330815 5.9166865 7.0983253 5.9898376 -0.84040403 -4.896033 3.1506996 -4.9582596 -3.6767232 2.1769502 -4.040445 7.0608854 0.5634073 -7.0728803 2.1574118 3.251553 6.8918705 3.4401388 -2.93233 -2.8324802 -2.0213678 9.541967 5.7845154 4.138129 -5.2459245 -1.6582265 1.3830521 -5.03894 -0.8673122 0.9213922 -0.55879265 1.8116348 -0.08000095 3.3138273 1.9875166 2.136577 8.40424 1.8484769 -1.165298 -3.0297925 0.775973 3.8037822 0.5087353 -5.364203 -1.9300809 -7.179784 -1.3341049 5.318465 5.4083576 4.329983 2.061799 -0.16448331 2.889559 5.2336807 5.5359488 1.2063539 -2.3746622 -1.2861295 0.1444183 -2.1903017 0.6522839 -1.4305251 2.2221863 8.530998 0.48479623 -3.304857 -0.98335946 -1.9691107 3.3406317 -5.6556134 -4.1133437 -0.80619955 0.623274 -3.3966048 0.8200466 -0.027683765 5.1476245 -1.9597647 -0.07488075 2.1669726 -3.1412017 5.5567136 -3.8337069 -1.6279067 -2.1718543 2.2669685 0.50976443 0.7858584 -3.6082737 7.947005 -0.0466875 -2.0878084 1.3796003 2.110656 1.0047474 3.5617304 0.37173524 0.8828535 0.44544095 -0.27176598 0.31622398 0.3652509 -4.9292774 -0.4930771 0.6585736 2.818107 -2.0011792 1.7816727 -2.153719 3.6505258 -1.0311497 0.11967248 -1.1313286 3.156687 -4.9087043 1.2652733 3.0402708 2.9542153 -3.7450595 8.936465 6.633433 0.58568424 -9.17276 0.43632746 2.592624 3.423479 -3.5768552 -4.734751 -0.3870082 5.5671034 -3.747249 0.7997223 -1.5257503 2.507049 0.29292297 6.6658993 0.54247224 4.2170076 -5.265378 1.360879 -3.248575 -4.926913 3.9567418 4.444749 4.850115	D-xylulose 1,5-bisphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-xylulose 1,5-bisphosphate; major microspecies at pH 7.3. It is a conjugate base of a D-xylulose 1,5-bisphosphate.
6325266	-3.599127 2.281931 0.94277835 0.7661104 2.2277522 -12.409676 -0.30101135 0.89078486 3.2800431 6.323578 2.2471452 -8.543833 -3.5419455 6.1208825 5.1268606 -4.540653 1.4671223 -4.3473196 -18.436691 7.6223717 -7.5177712 -6.5532794 -6.2226863 -7.8873696 -4.37828 3.663372 -0.2056014 5.715196 -6.535713 -5.8374166 -3.778266 -2.0837882 1.058095 9.521717 9.175835 1.5763378 -7.853399 10.223385 1.4766806 1.622528 -4.5661464 -1.8767847 -1.5098356 6.0781703 -7.648255 -1.3082886 2.5828931 1.8560823 -3.5720024 12.69216 5.5226607 0.656073 9.573135 4.537409 9.077692 0.4253269 -4.779734 4.1883516 -2.296274 -3.6667309 2.5994875 -7.7398725 0.7830439 5.00377 -4.653448 0.6303027 0.8095105 2.0727098 -0.7692579 -2.3266792 3.2170591 1.420573 -6.4092355 2.0041027 -2.4818227 -5.858873 -11.43031 6.446432 2.1114998 4.2131886 -3.2041593 -4.815185 -3.3325539 5.8446536 1.1376768 -0.35787815 3.0717309 4.70415 6.281621 -0.95585495 -0.8721825 1.8017166 -1.4145397 3.306987 -0.9602334 -3.3761797 8.838476 -1.3086759 1.0247979 1.9953216 2.1794078 3.7015703 -8.825778 2.1656828 3.1810064 2.4453275 1.194709 0.45659757 3.8048878 5.3874245 -10.063021 5.5421476 -1.1606877 -3.2038822 4.061988 -2.3891733 -0.6716858 1.2083011 5.5212884 9.113121 9.762258 1.1336217 -8.502421 -6.3424864 5.7059445 -11.696053 12.26108 4.1699343 -4.1039157 7.875187 4.2447276 -2.244565 -3.1020665 9.37869 8.582011 -0.972297 5.1428595 -2.6210663 9.551854 6.0677304 -9.007692 1.1657069 4.379447 4.1468983 18.653196 -2.9125254 -6.0808625 10.341314 -9.466051 1.0481391 5.814673 -2.1047738 -4.702268 0.7440507 -0.54984796 4.1435747 7.789409 6.0401053 13.377582 -1.1907934 -11.277006 2.518126 -7.2941833 0.15861346 6.1766157 -2.279363 14.516176 6.2323284 -5.513143 0.2924806 6.0142484 8.342317 4.539845 -1.0963166 -0.85648924 1.1100048 13.445276 9.306701 -3.3959007 -5.5256944 -3.3646626 5.8708773 -4.25399 -2.1788769 3.7052002 1.3636028 -1.3400431 -4.311303 6.2815766 2.1804838 8.6331005 8.36767 1.9428747 2.8920891 -3.5271864 3.3264105 0.7981489 3.5645714 3.1452456 -1.3519315 -4.6096315 -6.328792 7.072379 8.7232275 2.6498861 -2.1226559 -2.6474771 -1.1016998 2.9716797 5.4151125 -3.6509552 1.5142908 -2.4243834 -2.2919085 -0.42437494 6.176733 -3.5664384 0.8076615 3.3854516 -5.995797 -4.30354 -0.97862095 -2.2331772 5.6717253 -9.208393 -6.4999886 -3.6244621 0.5441705 1.2748654 4.239222 1.1938071 5.5846424 0.29851854 0.070652515 -1.1950715 1.418416 8.948099 -0.9782436 -8.192285 -3.359482 0.57286435 -4.9704943 1.6109046 -3.3356473 1.9903176 2.5911984 6.3796434 -7.5848007 -2.6936328 2.106288 1.608508 4.7845974 -1.806013 4.149239 1.2067479 4.3363247 3.4415598 -12.216234 -5.019908 -0.82953227 -0.5898353 -6.1320996 -0.6504981 -2.462711 1.1891946 -3.8790517 5.1981764 4.582861 7.480752 2.5047107 -1.9054132 -2.3726087 3.0051608 8.853747 10.111246 6.0032187 1.1010065 -2.8359787 6.9058747 -2.4600878 -5.3371735 -4.3760757 -4.598099 0.4222605 12.819278 -5.5499096 1.6359797 -1.8780811 10.975924 5.246167 10.265371 -3.2832055 10.715082 -1.5061835 2.9577365 -7.171307 0.11678508 1.0771472 8.446657 2.3904073	Glucoraphanin(1-) is a glucosinolate that is the conjugate base of glucoraphanin. It derives from a butylglucosinolate. It is a conjugate base of a glucoraphanin.
139291707	0.34443024 2.0679617 1.851596 -20.26713 -2.843008 -10.178971 0.4108107 10.670804 -4.0372624 -0.97601515 6.500637 -7.259102 0.30278957 3.0896626 4.3202624 -9.846863 4.244698 0.8565865 -15.292873 12.126562 -9.970596 -18.675943 -10.023333 -12.278182 5.5859585 3.5783362 4.9327006 4.7258015 -1.6771114 -7.490704 2.6250615 -8.253497 3.7627053 3.6788542 1.5951313 9.524392 1.8561559 7.8029184 1.9442918 9.049452 -8.619805 -6.900697 -3.5327387 -7.0393124 5.428386 6.398675 8.641147 -5.227609 -8.31659 10.385423 15.82745 4.9963107 6.459901 15.275541 2.494729 2.9883904 3.6333816 -0.3088454 -4.378043 -2.1978812 3.8581028 -4.8832955 0.2055378 -0.5169367 -4.209436 10.155975 5.772009 -0.69054055 -4.3073444 8.758965 7.317423 -2.424749 -13.968554 -6.3434 -14.419399 -5.9151015 -4.162853 0.080460355 12.291685 10.204495 -10.8905945 -5.3424573 -5.2894573 -0.06254473 9.690205 -2.876339 1.2661273 5.708987 9.371939 3.7133718 -5.3273387 2.5460234 -4.9094515 7.4722385 -0.6162674 7.8909135 7.1908646 2.7424245 -7.521343 6.370089 11.718106 -7.217858 -11.276652 -6.0082707 -5.4087706 -4.706218 -1.3932302 -1.8809042 1.1723158 2.6674829 -5.300191 -0.7872063 -7.2121243 5.6364255 4.3066854 -3.7910113 6.2368336 4.685194 2.07018 10.651601 9.384229 -8.211396 -6.51298 -0.5077902 7.3609095 -7.589454 9.787318 7.191475 -4.212775 0.9979488 15.048447 0.6013227 -18.382019 12.851025 15.839144 7.333927 -2.176136 -8.841192 18.425024 7.0226746 -4.0970354 -3.490917 -5.9710083 4.508098 15.362287 -20.625237 -0.9167266 8.815582 -6.5471377 0.6482088 4.8969007 -2.2990875 -15.099032 1.8407613 -3.4119153 -2.9446125 16.867203 2.0229392 -2.5430899 -4.733203 -7.9443645 1.082667 -8.559791 -6.4712067 11.456273 -13.437072 15.205855 7.759324 -5.1984158 -0.09446785 1.9733844 3.8132894 10.970742 -5.988972 0.40229917 -2.4661074 12.996733 4.549369 -10.756246 -3.7420068 11.099278 -1.4666556 -5.6527395 3.9002666 2.7951293 -3.3833933 -8.58628 15.011134 -1.2378293 3.89105 8.271967 4.2563963 -0.76327056 0.0063744485 -12.5413065 -7.6097574 0.041837826 0.38619024 0.91073006 -3.5049102 -6.4216614 -17.264866 4.842332 5.884731 -8.969009 -6.0447598 1.4151031 3.1519783 2.027181 6.1790934 -2.221093 10.310384 4.7065506 10.289074 9.478985 -2.594366 -13.439625 3.5802279 1.8971931 3.2023797 6.0646815 5.552721 -13.326556 7.6286507 -13.119966 -1.4053144 11.3805275 -1.441312 1.9617789 -4.340558 1.4252598 11.574915 -4.8679466 -7.6863437 2.8799055 -0.5908252 0.53254277 -0.48423657 -2.5608652 2.5979638 5.7061296 -3.902891 -7.7077856 -5.3012133 11.786949 -1.1179451 7.5861897 1.5862858 -7.727678 4.5605936 4.078746 11.538921 8.2147045 1.1437337 -12.68373 -5.2579155 10.310013 -11.052802 14.331306 -8.302611 -3.4949026 -11.132175 7.1385593 -0.94358957 -1.8412365 3.1221366 6.018773 6.3566494 9.763731 -1.9146023 7.65224 0.90589863 6.950467 14.223579 11.242892 -4.850626 0.7427895 2.5419388 -0.3295136 1.4608613 -11.68625 -1.9357604 -10.451077 2.7499373 12.209414 -3.1584861 6.618567 4.264602 6.5912566 -1.8716829 13.918285 -5.3988156 8.700761 -6.31332 1.0797724 -11.644233 3.7299898 3.5372722 11.758636 7.4849806	Adipiodone(2-) is a dicarboxylic acid anion that is the conjugate base of adipiodone arising from deprotonation of the two carboxy groups; major species at pH 7.3. It is a conjugate base of an adipiodone.
25244920	9.825798 21.40952 7.6386404 -11.758554 7.406673 -24.954704 -6.19841 18.90813 1.3933823 15.9563875 20.349087 -17.323954 -0.10464765 5.7295628 4.86081 -13.498648 4.978084 3.6094158 -35.157322 10.425143 -23.068647 -19.065266 -17.63427 -23.607893 -18.057146 12.560741 4.459211 22.395325 -11.72706 -18.083462 -0.7458502 -5.6302853 1.5799645 18.440748 23.578661 11.595605 1.0473943 26.768732 -1.6735624 9.4550705 -13.9500885 -7.215496 -3.9975617 -9.247587 -22.868288 2.088119 6.729456 1.412595 -4.7949185 10.283847 26.278713 1.4171296 17.760883 13.873486 20.455643 -10.683559 3.3993113 -3.0941958 -8.413608 -13.840807 5.035517 -18.1528 8.413355 20.566254 1.7543806 -0.4179278 7.0158033 0.25696385 7.769519 -1.1484224 0.9193975 5.423073 -21.58003 10.24771 -3.13979 3.1414635 -18.372736 10.983493 7.491987 6.0073214 -12.138596 -11.272201 -0.6357134 12.12532 3.3946218 -2.230986 13.947197 9.814418 22.635237 -12.786051 -2.2409792 3.839117 10.941129 1.3162041 -7.7606797 -0.60547435 15.508915 -1.464385 9.240572 8.298255 12.54434 11.373859 -13.415228 -1.4404981 -8.837875 0.94844514 2.2316446 -1.5520003 11.129255 26.598665 -21.061274 -0.74844056 -17.43042 -3.880971 15.178419 0.39164197 -4.5814443 2.4926803 17.872849 18.853693 27.27865 -0.9608743 -26.5373 -0.5538655 14.657464 -33.355217 31.735884 22.581537 -1.6573248 25.020773 20.060955 -5.793841 -18.80601 19.789385 27.975176 -0.40693283 11.20369 1.1826181 33.584137 15.021256 -4.6404824 -5.120943 4.7726235 19.166632 32.343548 -31.599318 -7.443561 32.43147 -27.369028 2.949789 15.50185 1.0468003 -26.791105 3.2149737 -8.545576 6.798229 19.867207 26.203041 31.260746 -10.880273 -19.786657 5.1123548 -23.040834 -15.238835 14.704239 -10.800551 28.056301 18.068233 -20.86013 4.0105257 9.4607725 17.232279 9.49267 -6.0496407 0.067328125 -6.9659386 30.997326 11.99313 -6.52149 -13.309658 2.3922825 0.99303013 -9.28345 -2.5933914 16.109894 3.4061463 -4.483946 -2.9784496 6.8870416 5.5323505 14.780484 21.076212 0.059639845 -3.5442195 -7.5465837 5.9533863 3.5266573 0.9412266 0.8513289 -0.217933 -12.843973 -10.863378 13.034515 18.542486 3.8469758 -1.3510264 3.2024913 -3.3189645 13.503055 12.68856 -1.2293382 3.0474262 3.9785342 -3.4286323 0.06816149 8.470515 -7.7257466 5.120149 18.431581 -2.864998 -4.804059 -3.3182273 -12.469231 9.913925 -28.034014 -8.455836 -7.3199706 -0.96695846 -3.1296544 2.666229 -1.1581459 13.797496 -8.429703 -9.589283 2.4593394 2.0959074 25.534655 -5.340267 -4.4781075 -4.667406 6.264898 -2.290793 0.81325996 -8.693391 13.895971 2.0476706 4.6986136 -7.2553463 -6.013165 5.6470227 17.841976 6.431413 5.1964893 1.3898008 -0.9546662 5.6114235 9.593617 -23.332653 -9.910627 -7.856079 0.66086817 -11.534604 -3.879245 -6.2049193 10.378978 -3.647443 6.396688 -0.71138644 15.068628 -8.090099 -4.0291886 3.6028914 14.920324 1.1038665 20.954714 12.771837 -2.7712834 -14.856122 5.8492846 -0.022329211 -1.4403523 -6.572839 -11.492715 -1.212417 18.950865 -4.588778 0.60625696 -9.125274 12.083523 0.19496603 21.479229 2.7033064 17.616991 -6.0130696 7.0728087 -19.56236 0.8412373 9.340831 7.864408 10.448195	Trans-9-octadecenoyl-CoA(4-) is an octadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-9-octadecenoyl-CoA; major species at p 7.3. It is a conjugate base of a trans-9-octadecenoyl-CoA.
6437380	-2.7092915 8.648916 -2.6088755 -4.7399073 3.6406796 -7.1603537 -13.97684 3.326195 -9.515723 1.586638 12.02226 -11.952955 3.696767 8.192101 4.0167685 -0.9368409 2.2054892 3.5251515 -18.005957 5.207875 -9.348657 -5.627676 2.7029126 -14.131152 0.34085047 4.5028234 -3.1924348 12.209789 -3.359182 -9.79495 -1.7982013 -4.1071134 3.894326 8.209555 1.6351519 10.291212 0.9847959 7.774319 0.53075856 0.13953146 -4.745373 -6.271698 1.251062 -11.405345 -3.128402 -3.0700493 10.3769865 -8.393333 -0.29583567 6.012377 9.292223 1.4136938 8.289358 6.928704 -0.2956472 -0.3203969 -4.4669623 -6.3331466 -5.6703467 -1.1790082 -5.836063 -1.5244627 0.7339236 8.936896 1.5889142 2.1968007 0.7988831 0.54399586 -3.970737 4.210241 3.4163637 4.071059 -2.1176322 0.65809697 -4.0737042 -0.88079864 -2.5273259 11.375789 15.467467 12.203657 2.7214675 -3.6070316 1.6497719 1.5206707 -0.66233647 -1.8173972 3.0897634 0.46072298 16.73759 -3.7965946 -0.6564571 -5.9758787 0.09403646 -0.060056314 1.5129668 4.700211 -2.6517496 1.5714688 -5.544958 4.487495 0.95524156 -5.389189 -9.819928 -3.2057314 0.93589956 3.9207168 1.0130768 -2.289091 1.5276389 6.829474 -5.7263007 -7.6168275 -9.252113 -7.176965 6.374717 -3.3037305 2.5416718 5.732154 0.509191 9.835621 7.8286753 -4.245687 -7.764387 -2.4323268 11.494874 -11.823254 9.190553 9.563169 0.620881 4.456358 11.950496 -5.462664 -15.080751 5.048682 13.210348 6.189686 -2.7343042 -5.2448335 7.4751077 5.6670785 -6.3800282 1.0455793 -1.0258796 2.220789 10.921979 -16.000721 -5.4042616 4.681225 -10.339909 2.5595853 11.0845785 -6.9425755 -17.289839 4.6322875 -1.3422264 -1.4507812 8.841142 1.5770525 1.2973528 -8.883379 -1.6011796 -0.705145 -9.205725 -5.114987 10.458128 -3.3332 15.688363 9.053865 -4.050326 0.35173163 -1.0588195 2.5314925 8.0361595 -2.7124481 3.8122268 -6.4968204 10.748912 -1.3849958 -12.164792 -2.6265273 8.855379 0.81422436 -10.537677 -4.2670016 8.793552 1.2930901 -12.9200945 7.4174485 -1.5276823 1.6385274 11.293538 4.219725 -2.5057654 -0.89047587 -5.5099897 -3.8854387 5.3428884 -2.5622888 -0.49466562 -1.2908348 5.3508663 -13.595823 4.487049 0.88363004 3.2316391 -0.2561425 -1.9818099 -4.7278666 5.995924 0.109301135 -5.4502444 13.824723 9.757177 -1.0320868 9.095267 1.3239954 -4.74082 2.998406 0.24755855 -3.6762614 3.9791586 -11.687401 -9.455276 -1.204131 -13.576292 1.231585 7.078766 -9.728523 3.946255 -5.1626844 6.509119 13.75742 4.9908223 -6.1151743 -0.92874193 0.8743615 1.195024 1.1916369 -0.5761415 2.260752 -0.643914 -8.861226 -1.7417471 2.9503136 -1.3133183 -3.1370149 8.444468 0.9444811 -9.2800865 4.3504186 5.509099 6.934879 7.3617315 -1.147567 -6.208395 -6.4430566 8.299945 -3.2505794 -0.7541225 -11.35799 3.2569652 -3.664536 -7.7042236 3.5798826 -6.825738 0.95663154 1.8801084 -1.929752 5.1928215 5.417768 2.1485271 -6.4276524 1.4643126 12.260605 16.29286 -4.3186502 2.2176692 8.4488945 2.0125132 -3.4724414 -15.119422 -11.655695 -7.3166676 10.071598 6.743231 1.5733042 6.865512 -2.9933312 7.7128873 0.7516333 1.8681678 6.9912543 7.973423 -7.3974814 7.813172 -6.128813 5.16628 5.971199 2.7686858 6.2089868	Lumefantrine is a member of the class of fluorenes that is 9-(p-chlorobenzylidene)-9H-fluorene which is substitutec by chlorine at positions 2 and 7, and by a 2-(dibutylamino)-1-hydroxyethyl group at position 4. An antimalarial drug used in combination with artemether for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial. It is a tertiary amine, a member of monochlorobenzenes, a secondary alcohol and a member of fluorenes.
122164849	5.3698273 11.314856 1.328197 -7.941776 -3.4671144 -9.229842 -6.906867 4.776451 -8.665796 6.6329527 10.111156 -7.848779 3.4269404 3.7425187 1.7298892 -5.324763 3.9733324 3.8209794 -15.303801 5.189157 -5.8976264 -7.096956 -3.2273235 -10.798514 -7.562864 6.3909254 7.3851776 12.483031 -6.22501 -7.557124 -1.3432509 -5.0294476 -3.9040365 6.487611 13.882752 8.366513 -0.1664253 6.584573 -2.1197143 5.497251 0.48235843 -6.4736567 -0.4045707 0.5095889 -8.842165 4.243397 -1.5072306 2.0889118 -3.735149 2.9667568 8.149212 5.6685095 5.5475855 5.5765567 2.2258606 -3.971064 -0.8659291 2.091314 1.9586442 -5.4280047 1.0686198 -9.085287 0.6083523 9.062453 2.3271594 0.7605914 4.160224 -1.0687746 3.8598084 -7.7592897 6.845024 1.394439 -7.017621 1.3913368 -4.0072803 2.713565 -6.116111 6.8219976 3.1677754 4.9692016 -6.0354643 -0.8648782 2.3600903 8.562936 1.9638546 -4.070028 -1.6468624 0.486838 10.40213 -4.2162366 2.6898186 1.4942005 5.9730935 -1.8437123 -1.1110071 3.2909975 -1.8190494 0.1101214 -2.2296891 3.3806264 6.0510993 0.6695726 -7.1361356 -5.2676473 -4.2535114 4.851594 -4.6418695 3.996719 3.8506618 5.2899723 -6.264451 -1.6431106 -11.153937 -4.268408 0.1169221 -0.81181026 -7.787388 6.8115153 6.078996 10.498644 12.1717005 0.6713828 0.5423197 2.4749901 6.2805924 -14.90162 8.808457 12.724335 -6.1285014 6.048492 10.130229 -4.025396 -4.522967 1.5039376 8.296793 -7.566723 1.0302562 -0.48634976 13.921128 0.9315441 -2.3446383 0.91443205 3.5458536 7.808653 9.577688 -15.401339 -3.281391 7.1997094 -6.091138 -1.2759271 -1.267556 -2.7014275 -11.017734 4.024216 0.6588093 -1.1518718 0.9443507 9.652714 12.598848 -1.4841734 -10.595764 8.019656 1.1147773 -6.4262223 8.35714 -0.08723036 5.12002 8.11886 -2.2070863 4.9869432 -2.4794164 11.266182 -1.288625 1.1303556 -3.762974 2.7346468 13.1021595 5.412782 -5.921292 -8.661864 2.9737067 1.1289849 -10.307498 -0.073399365 5.8393364 3.9950857 -5.15856 -1.8212974 4.879094 7.940271 4.613682 12.682752 0.6144829 -4.5614014 3.2663524 6.959214 6.983531 2.9824681 5.4530764 0.7063068 1.2047536 2.6656907 2.3050694 -0.10370946 4.1604676 -4.8199115 1.0025882 -5.2268505 6.4769044 -2.152032 1.062573 2.3284962 5.7927365 -6.6161075 3.3273256 -3.0865998 -1.055775 -5.6857123 6.472084 -3.823276 -1.782145 6.9477644 -3.2576554 4.553285 -15.076813 2.5521488 -7.3284216 1.6901014 -4.360538 7.646463 2.937713 2.7431872 0.1536674 -3.647546 5.2914176 -5.3202863 6.086107 -4.5773454 -6.7049656 -8.846638 -3.6083992 -2.3331895 1.6479731 -6.499421 4.5457115 6.2090664 -5.6236224 -0.82787925 -5.1467323 8.419574 8.872584 2.969707 0.6013426 5.1251254 1.288566 -5.980258 10.4072485 -2.0196857 -7.887223 -3.6811817 5.766093 -6.32895 -2.6848454 -3.679651 2.160053 5.259579 9.71373 -2.3502488 8.757745 -3.6617322 -3.090486 -1.9084867 -0.5622077 1.5343333 3.239451 11.811995 0.05563144 1.5394063 5.3030457 -4.3605037 -8.056096 6.0188346 -3.76455 2.8576307 9.390553 4.5786314 -0.79576993 -0.5997828 8.507668 6.5801086 7.008329 2.6071036 5.616374 -3.7826412 -0.03907173 -3.6310859 0.31803262 2.7733896 4.8206935 2.2558486	20,20-dihydroxyleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 20,20-dihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 20,20-dihydroxyleukotriene B4.
192816	-5.050412 4.0739007 -4.7317176 0.12343028 2.5722008 -6.9563303 -3.9735973 2.2561185 -4.2643538 2.4808629 1.9524083 -9.071229 2.1285033 6.8098917 2.222821 -0.31472573 1.068759 3.8896906 -8.59645 1.6330967 -5.305589 -4.5132866 -0.90227425 -9.137481 0.673355 2.2988257 -0.45641223 7.138614 -4.7738857 -3.0098543 -2.0832417 -3.45612 4.1213775 2.3777065 -0.08209512 3.3757167 -0.1428226 -1.3822075 -1.7473121 0.46722013 -0.01701276 1.2810049 0.3924016 -4.1682553 -4.1452537 -5.2270055 6.3338146 1.4392322 1.3164383 5.65056 3.8386736 0.15986791 2.07865 4.3257675 -2.856433 -1.2285461 -3.697039 -4.187694 -2.2919412 0.40003002 -4.6001315 1.8135747 -1.0873356 2.2224345 -0.84341276 -0.7796363 2.0309882 2.569552 -0.46198344 1.4108664 0.387895 3.443965 -1.77988 -0.6162121 0.2349669 -4.351127 -6.2688565 8.874737 6.9815536 6.173289 4.213506 -6.028757 2.6386693 2.1850505 -1.5059825 0.523297 3.9266102 -1.9705722 8.700885 -4.7087364 0.3274026 -7.227108 0.07798367 0.4740032 -1.1604394 2.6822822 0.7023395 0.4941875 -7.322591 -1.2754172 -3.0004475 -4.056882 -9.196981 -3.270842 10.718978 1.6685691 1.7585608 -4.860389 1.6382853 6.259016 -4.96543 -6.255625 -7.003304 -2.4933143 8.547339 -4.250032 6.309034 -0.9728742 2.647545 7.092326 1.7069411 -0.80642754 -9.347575 -4.0064926 10.765018 -8.68745 7.540581 6.63633 1.2383457 5.1030416 6.986363 -3.1821394 -6.4271803 2.321025 9.305388 4.380003 0.32871592 -3.9125605 4.4069104 5.4475794 -2.1345716 -1.9963624 0.68757594 7.1744614 11.895703 -4.584041 -0.8927125 2.5300045 -7.7625804 1.0015519 8.3799925 -3.7649536 -15.397221 0.6531366 -2.3484306 -0.33378372 8.687907 0.80455136 2.2374167 -8.864896 -2.2247882 1.2913511 -7.533176 -3.0898178 6.3784904 -3.212686 11.768564 5.0147386 -3.5574145 -7.244013 -1.6078296 2.6933398 7.9755783 -3.1868224 2.0560694 -5.8394785 4.1876435 3.1988568 -7.0526237 2.838462 5.606161 -1.7206424 -6.784067 -4.8616023 6.6498013 -3.7170672 -3.8701298 4.351185 1.691476 -0.5248034 8.788219 0.08256355 1.3192708 -1.9796641 -6.351965 1.9410676 3.034734 1.5772625 -0.75420743 -1.6335039 -0.4909584 -11.657847 3.8280804 4.6088023 1.094394 0.49607766 0.41046003 -3.9506958 3.6240911 2.304457 1.6376258 6.310596 4.1987853 -0.83086646 6.4587927 2.9073668 -2.2249646 1.9788057 -2.3337817 -4.141179 4.743838 -12.736057 -7.281548 -2.4508862 -10.110656 -1.7626479 6.3932967 -3.5156877 -1.728048 -4.611534 1.3479131 8.305055 2.3183515 -1.782623 -3.2116773 -0.6820777 0.46167243 0.98140097 2.534628 -0.57153594 2.0331035 -5.4314737 -3.3430016 1.3396107 0.10435492 -5.4884973 2.3360343 -0.88155967 -1.9138194 3.5563383 6.3446994 6.841114 -1.2737195 1.3644392 -6.2857447 1.7957674 5.3646665 -7.0399714 -1.2301257 -6.0502553 -1.9340931 -6.0404315 -9.217472 2.7162375 -8.995324 -1.0069997 -0.6480123 1.8735325 2.3849144 4.7377625 1.5428721 -3.1028466 -2.3964005 9.492729 9.349573 -5.7027607 4.031531 5.672843 -0.6140163 -3.216106 -11.041114 -8.688594 -6.925141 6.536127 7.303353 -5.414737 2.338769 0.6979734 9.788726 0.2157973 0.18243569 -2.4527354 9.3371105 -0.831713 1.2966871 -4.078863 5.9414854 -2.6996324 0.23987246 3.567511	Cyclo(tyrosyl-tyrosyl) is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by p-hydroxybenzyl groups.
70678673	-2.1758523 6.1890078 0.8804009 -0.9589715 1.2371354 -13.83245 -2.4257693 1.4072835 4.5452023 1.6625464 1.4183365 -5.2516785 -2.375727 7.9571133 5.4614224 -0.7964604 5.092528 -1.3811125 -15.722967 7.816044 -3.947431 -8.587547 -3.425389 -5.662666 -3.6962426 -0.63042766 0.48619825 6.14223 -1.4353427 -4.1652274 -0.90634334 -2.1554964 3.4983392 5.3780727 7.841352 2.1575174 -0.76844496 6.214268 0.9289386 0.77346236 -5.490414 2.7693098 -0.25797698 -2.171925 -1.3844256 -1.1749767 3.436251 2.6426044 0.13542277 11.860748 5.992462 -0.9149523 5.384415 1.9403325 4.99211 -1.3378388 -4.7504635 0.3664056 -3.0600965 -0.76643366 -1.0443494 -3.0675755 -0.42265174 2.3940234 -4.047484 0.86535627 0.32230228 2.0678887 -0.93668926 -2.2233372 0.9480782 4.4199033 -3.862136 2.0871925 -1.0607485 -3.5702567 -10.92296 8.391135 2.8683338 6.5816326 -1.5602493 -4.5619597 -1.7891753 2.2510977 0.3367969 -1.2554297 4.7936726 -0.28135702 6.331652 -3.0191865 -1.1930957 -2.5946164 -1.2752265 1.9986069 0.27724484 -1.8010948 4.09044 1.7797694 -5.221352 -2.468246 1.6705016 -2.5839427 -9.696824 -2.3384974 7.422783 1.6086593 0.8478585 -3.3158169 1.1254814 2.0577025 -3.1700013 -1.1433313 0.56694865 -1.0661336 10.898795 -6.730584 1.1552565 2.4198492 5.6158557 7.294423 5.5947623 -0.18985544 -9.061738 -2.627433 6.542534 -11.200884 9.163476 6.448591 -4.8610497 5.2011 3.4592888 1.1020976 -9.481311 6.793433 14.070161 4.621599 1.0611411 -5.87977 7.644535 11.185148 -5.6365447 -0.4910816 0.94318104 3.696641 15.378332 -6.3126245 -4.2957067 6.739697 -9.343834 3.3512216 8.697019 1.1208452 -12.093735 2.130435 -0.9276185 3.0928607 10.916896 3.372167 8.6610365 -7.008263 -7.95933 1.5968387 -4.0614066 -3.1472695 5.344491 -4.6326714 16.904741 5.0239387 -5.8871093 -2.397332 1.6453363 5.0683765 6.8642054 -2.100848 0.9211173 -0.55419695 6.0239897 5.609912 -2.6929898 -0.2569792 0.86996955 -1.1300685 -7.6140027 -1.194612 3.7500653 -3.8317232 -2.7446456 -1.4897616 -0.0144995 0.25881636 8.517226 1.8516942 0.805521 2.2464323 -4.0378423 3.3491082 4.5671654 -0.19333695 -0.9552953 -0.9096256 0.7758918 -6.611283 4.5447288 6.193331 1.1923561 0.4222201 -0.02435048 0.2189586 4.350344 6.57215 0.26587975 3.5879118 -2.8562024 -2.4969609 1.9876255 3.7016337 -2.863145 1.8949126 1.4395682 -4.872426 -0.081598915 -4.5511775 -3.5850441 2.039441 -6.094445 -4.2807965 -1.9454796 -0.6862719 3.9916344 -0.9958402 1.9280802 5.4116244 2.385069 0.46701074 -3.1227214 0.7709163 4.8723907 0.5185447 -4.7269254 -2.7509685 -0.66461986 -3.9064572 -3.2502565 -0.275161 3.8350074 -1.3041097 1.5365524 -1.5549123 -2.5535545 1.43823 3.6365113 4.8021345 -2.6165454 1.7772062 -0.61138797 4.087814 1.360843 -10.301139 -1.0904796 -1.4903363 -3.2030358 -3.902784 -2.292549 0.9856822 -4.2301183 -2.2015817 3.2781246 2.1459897 4.4313917 0.9016671 2.2714787 -0.7726916 0.17853253 7.320809 11.599616 3.5361586 2.4193149 -0.77899307 2.3739166 0.9080204 -3.0208135 -6.123567 -2.638588 3.1966696 5.95717 -6.9650803 0.03251104 -2.7382517 7.926312 0.7470193 3.2893503 -1.3032433 11.345145 -2.104662 2.625106 -7.2829885 0.917885 -2.916993 4.7367463 4.08563	D-glucosyl 6-hydroxyindole-3-carboxylate is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-carboxylic acid with the anomeric hydroxy group of D-glucose. It has a role as a metabolite. It is an indolyl carbohydrate, an O-acyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid.
136948127	2.2286763 16.846388 2.1521327 -1.1306868 3.2215862 -21.212183 -3.2108786 8.932838 13.240769 6.5342693 5.4632406 -11.108598 -6.4073634 16.717226 4.8439794 -3.8401563 5.0602145 -3.2413766 -27.73997 12.036926 -12.265747 -16.027067 -15.321283 -6.477964 -13.191328 3.2066169 -1.0399128 10.203408 -0.29312003 -9.488909 1.2933203 -0.5218191 4.108365 9.006285 19.140537 2.7471542 0.6989416 10.319952 0.72202677 -2.943213 -10.257128 2.8214266 -2.0710688 -5.134798 -7.5382833 0.6428231 4.352593 2.1980047 -0.9665489 9.844946 15.435309 -5.360963 9.805772 4.5210724 14.1455965 -3.9896955 -3.437577 -1.1552132 -9.377426 -5.1780615 3.8406546 -7.004835 3.484082 6.729833 -5.1152453 0.8379276 3.2090113 6.384157 0.9423664 -3.6512299 1.894158 4.831421 -13.246741 2.5647702 -1.126933 -1.5780219 -14.934188 12.658584 4.284627 5.2182302 -5.0577235 -10.117285 0.64838773 3.1323264 -0.71530575 -0.60712236 14.219236 5.250484 10.739645 -8.124352 -2.8478346 -2.0798182 2.992702 -0.38711622 -6.236776 -0.2388588 10.740893 0.97140765 0.9904493 -2.0136793 7.5578065 1.4067762 -15.502494 -0.43572062 7.480584 -2.082309 5.005112 -0.08641562 3.3375316 9.545695 -10.888161 -0.43673941 -1.5029807 -3.589892 18.390928 -4.7853737 -1.0361793 -0.12682506 14.171383 8.958771 14.767789 -1.4794586 -22.606224 -2.7608027 9.253079 -17.323177 22.157177 10.174468 -5.59474 13.703521 5.773778 4.873267 -15.42632 13.044326 26.52603 5.623531 10.820294 -1.9318798 18.676105 16.519423 -1.2742814 -3.3445635 2.4143264 8.232081 22.280537 -8.286695 -4.959612 20.270466 -16.607275 2.304851 14.130093 3.0035973 -23.091484 -0.71037585 -1.880868 4.8833013 20.541197 12.339448 14.676336 -8.336357 -10.231958 2.1566951 -16.593063 -4.502849 5.7916727 -10.2682295 27.713505 6.350285 -11.753321 -2.2315803 7.4499793 6.365059 11.876173 -7.462967 0.36256787 -2.9873974 12.447444 6.3350554 6.8029885 4.197096 -6.4469743 0.9879799 -6.7067103 -5.0321584 6.4083624 -7.395546 1.073755 -3.7663379 2.0082905 -5.578817 12.139159 6.68077 1.3462394 1.7952043 -5.773168 5.6515503 1.0551462 -5.152608 -3.7152724 -0.09633441 -2.0753393 -8.789088 8.095911 14.110985 6.730318 5.1240764 1.0889772 -4.4780216 9.231459 11.6480875 3.9195318 3.5948277 -3.6171143 5.1065035 -3.896672 7.99785 0.19312483 6.671969 6.766703 -5.8522134 -3.2835991 -15.301644 -4.6826797 6.0243964 -7.618053 -13.465905 -4.7323136 -5.306637 5.224808 -5.1871786 -0.5029509 7.478813 2.291879 -0.2683677 -2.703626 -0.7030538 13.104073 -2.3841217 -3.6527808 -4.5320845 -0.14877641 -7.515976 -5.7571125 -2.9728193 10.150858 -0.985505 1.6785164 -4.1000576 0.10793584 -3.7749772 6.5711145 5.4730697 1.0348358 4.443638 4.131496 9.8109255 -0.4604389 -17.798452 -4.850083 0.7036436 -6.2824726 -4.3206816 -1.1786966 1.2741241 1.1678513 -4.0272293 3.8594549 2.7821853 3.4487367 -0.8280318 1.516834 6.5045285 4.655871 -2.6454842 17.462263 8.415701 4.2693157 -9.509714 3.5443513 4.688052 3.6964498 -8.971139 -4.261992 -0.06376144 9.122654 -12.22798 -3.870969 -7.331733 6.017054 -1.3862913 2.6507244 -3.3065248 16.039873 -4.525919 3.2913003 -12.206851 -3.0805173 0.32780725 3.0732985 6.4853835	GDP-valienol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-valienol; major species at pH 7.3. It is a conjugate base of a GDP-valienol.
135398753	0.94077355 4.9085503 -0.42280886 -3.5756867 -1.7698753 -8.12913 -4.3874927 2.500312 -4.290139 3.6353843 5.9581323 -4.3067727 3.6951017 2.209439 3.2562687 -2.6601968 4.233739 0.84146965 -8.389063 4.2749066 -2.0151286 -3.9590423 0.07516038 -7.2621565 -1.7222128 -0.86449814 3.2580087 7.172339 -2.7532377 -4.963069 -2.9719424 -1.1653494 1.4244785 3.4721174 3.5979526 5.034405 3.04708 1.9712412 1.8482279 3.4678993 -2.0318067 1.722787 1.3071624 -2.3617373 -2.6527598 1.1234163 2.7459393 -1.7011237 -2.1944642 0.99454874 6.2918196 1.9571748 0.67503613 3.1468258 -0.68474865 0.34092292 -3.4038048 -1.2218513 -0.7076759 -1.3083198 1.0686991 -1.5030477 -0.6482437 2.7727954 -2.853637 2.9182808 1.3768524 1.45134 1.4499894 -0.009995237 4.2390885 2.928286 -4.9447184 -0.23941985 -2.94351 -2.4857206 -6.254871 4.0198584 3.9098184 5.7714653 -0.7755688 -3.0730562 0.065135956 3.0291042 0.27988225 -2.857573 -3.502178 -1.356937 4.2342014 -0.40904698 0.0023538396 -3.0793808 1.8841009 3.310711 -0.35446206 0.363316 0.7733679 -2.2479937 -6.221612 -0.58677256 1.454763 -2.917252 -4.760368 -2.9494574 1.2050674 1.2826381 -2.3295844 -1.8290399 1.7243006 0.6487435 -0.35370705 -1.9833695 -5.4031153 -3.1104724 2.5974877 -2.5795953 0.39618 3.9412994 1.4661204 5.6084805 2.5334198 -1.8317422 -0.009288996 -1.6425638 4.3857584 -5.19027 4.5165644 5.067857 -2.1990373 1.4803307 2.7825558 -0.1058768 -6.919541 2.0648181 5.574602 1.6333377 -2.228881 -3.795205 5.940467 4.185624 -0.61957425 0.24150965 -0.24825004 3.8774867 7.751857 -9.497769 -2.9514253 2.091259 -2.7364237 0.45868552 2.7300205 -3.2606273 -7.6919312 2.5135818 1.5632786 0.027328141 2.8728902 1.729808 3.36233 -4.5313034 -4.7770104 1.9139109 0.51184523 -2.0150511 3.319917 -2.3683908 8.562553 5.562091 -3.6799753 -2.3248925 -1.1445866 2.8648624 3.8352895 1.2232739 0.8645482 -0.63490623 6.038631 2.0139303 -3.5272653 -0.98648083 5.9888906 -2.8076208 -7.7339234 -1.2207189 2.4774525 0.61780405 -7.278073 0.82498956 -1.4349524 0.5510087 5.407433 1.831948 2.508771 -2.4616559 -2.2030375 1.7907703 6.8409934 -0.8653113 1.2585037 -0.044428393 -0.9270837 -3.2840583 0.69132835 3.0279975 -1.5870394 -1.7814304 3.0373816 -2.8650813 5.890978 1.1800529 -0.18069348 4.939272 2.4911494 -1.0621923 6.161777 -0.9534744 -2.6244392 -1.8075061 2.793112 -1.6636373 0.94562846 0.8660904 -5.7320995 0.7981215 -6.4885197 2.160863 0.86433494 1.9255416 0.26323652 0.3830033 2.3423023 6.224538 -0.2086651 -1.5713031 -1.2278688 -0.9890731 -1.6661363 -2.033022 -3.0612285 -3.7631083 -1.0348366 -1.4089339 -2.4858432 -0.41083133 -0.16360568 -1.5691887 -0.65948504 0.2089702 -3.9620025 2.5272803 3.632164 4.0609384 0.41829845 0.2627602 -2.289165 -1.4263386 3.846401 -2.5969229 0.23280501 -3.9627886 -0.34805265 -4.928754 -3.8515656 -0.5805843 -4.319149 0.6782533 3.6040754 1.2391385 1.8518616 0.26986095 0.12204373 -0.5044667 2.272598 6.3465624 2.2236612 -0.14325193 0.22514153 3.500954 -0.27096266 -0.644413 -6.5882397 0.8069722 -1.6098118 1.8404145 1.2317324 -1.0513834 2.8248296 -0.10388069 3.1347408 1.7804365 4.086981 -0.04120944 2.018259 -0.8851353 -0.09183881 -2.4013977 1.1837213 0.33157977 4.1279793 3.5187187	2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid is an alpha,beta-unsaturated monocarboxylic acid that is cis,cis-hexa-2,4-dienoic acid substituted by a hydroxy group at position 2, a 2-hydroxyphenyl group at position 6 and an oxo group at position 6. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate.
129626810	13.960882 24.172466 5.227032 -9.706142 2.3609688 -30.74778 -7.7627378 15.883798 9.462521 21.231749 20.411032 -18.895784 -5.15908 17.184326 7.25919 -7.934411 15.22237 -5.154878 -40.2158 17.525034 -27.641169 -27.332212 -26.317516 -16.291449 -25.94425 10.680589 7.2945523 30.008373 -7.656278 -20.725533 -0.25038314 0.32594514 0.90177226 21.91672 30.111057 6.052994 1.6143923 22.041538 -6.133327 4.344081 -20.90462 0.9324398 5.859629 -7.9694414 -19.160137 -1.0499039 11.087507 -0.18113136 -5.3912616 14.010332 26.37913 -6.702757 19.90742 6.8528466 22.89133 0.3610404 2.617301 5.1719584 -11.134344 -12.246179 13.178593 -18.04333 6.6532636 22.646496 -8.129193 -4.6545243 10.787294 7.698475 6.595085 -4.5362177 -4.908235 12.076278 -26.516815 7.864081 1.8853655 -3.8086822 -23.505417 14.3354025 9.070352 9.179041 -11.55301 -13.025165 -3.4664617 14.291213 4.431887 -10.230194 19.299118 4.6636906 25.813885 -12.122114 0.3798527 -2.5539823 2.7929199 4.731791 -11.314749 5.3690095 15.493556 -0.1786991 1.1968628 -0.9189721 11.612799 1.3371294 -19.374458 -0.92523 5.913415 1.174794 -7.981923 -8.232289 1.6380789 28.986696 -27.409168 -2.8034837 -3.1115503 -2.5053253 23.347849 -7.2371035 -3.4655426 0.35830092 20.460691 18.93847 22.691917 -0.6989461 -30.013315 -2.5226934 17.622124 -33.402527 37.74805 19.364447 -9.15138 27.279182 15.040302 3.4109092 -26.278522 21.254486 32.762325 3.4321458 14.159176 2.408235 32.90703 22.840658 -6.806234 -4.788507 5.870977 19.669474 28.544767 -23.357233 -11.452475 31.900797 -27.321428 3.4659915 13.475841 0.58267593 -28.86749 2.425121 -0.7186514 2.0457838 25.795322 24.495966 28.611141 -13.665699 -22.20388 3.158116 -26.701412 -13.990391 -3.4211712 -14.376624 37.048706 14.230401 -25.459574 -5.0677824 6.0186768 16.120268 12.501549 -4.952525 -1.4837335 -10.064672 24.062891 20.37213 -0.563955 -2.9258864 -1.7675719 5.11042 -13.391687 -2.1745958 14.937822 0.1247582 -2.3210635 -6.4145484 6.8728995 3.0542555 21.555264 19.089243 6.512023 -9.099092 -4.9483585 8.655186 7.9205794 -2.141326 -0.51848036 3.1445153 -3.8907788 -8.473692 17.21072 24.389221 8.250701 8.670262 5.684328 -3.5528579 15.481145 19.543701 4.605351 0.98867035 -8.4945345 -1.3706012 -1.3681328 15.076386 -2.0634522 4.3923035 11.649952 -1.7245557 1.2550743 -16.40621 -11.497823 8.605916 -14.782598 -19.574875 -10.139861 1.1957808 1.6021303 3.5329213 0.45358938 11.477917 -2.1245947 -4.436519 2.8509204 5.075346 23.765326 -3.9616702 -2.6163504 -12.656645 0.94908476 -1.1016666 -5.681057 -4.256913 9.146678 -1.2925967 1.0397118 -2.1590245 -4.992758 -8.135178 17.184065 8.658244 1.8268492 3.427969 -1.1070681 17.204458 9.226449 -23.800865 -5.748756 0.6399038 -7.1919417 -6.4088902 -5.525069 -1.7435554 3.348282 -7.405339 7.580392 1.5128285 15.115903 -7.2786007 -1.800091 4.860628 11.318064 2.9230695 32.237534 5.5307126 -0.8489999 -16.778034 -1.6782967 -1.5985223 -2.8329692 -11.013814 -6.364145 0.4786196 14.04702 -18.31396 -12.726956 -10.986961 17.12341 -1.7712257 17.591244 -2.8754332 28.654093 -6.0830545 -0.4954183 -29.103899 -1.7309046 6.582579 9.041364 11.955732	Allocholoyl-CoA(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of allocholoyl-CoA; major species at pH 7.3. It is a conjugate base of an allocholoyl-CoA.
138453941	4.16133 6.479816 -0.08505476 -3.6004033 0.9669708 -6.0661473 -5.2286625 6.004102 -1.1236882 3.9846263 6.422445 -7.463275 -0.74579835 0.54785424 -1.0841162 -5.700179 -0.27437395 4.610692 -10.009955 0.5723736 -5.115929 -4.1068845 -6.404072 -9.277865 -4.3044043 6.5467486 -1.0064235 6.8954744 -2.5853794 -5.426737 2.9476876 -6.1904607 1.3942568 7.142315 8.88593 2.0622115 -3.0069954 10.922426 -1.4874723 2.0878544 -5.6032224 -5.1435165 1.0863111 -0.6539324 -8.57947 -0.3904646 0.38682416 2.034418 -2.745951 5.3672447 8.496461 -0.09840432 6.672446 6.954016 5.4279766 -4.9142513 -0.27339116 -0.74419194 -2.7389665 -0.85792065 0.75712115 -9.739802 -0.20847255 12.034686 3.621636 -0.7821611 2.1778924 1.2566113 3.4337306 -3.5045009 0.5288303 -3.1344407 -3.7912896 4.099845 -0.61884755 0.46741927 -3.1686661 5.0574613 2.1123352 0.2606545 -6.355745 -3.8964999 1.0152639 5.86042 -0.5155051 -1.7071229 4.911308 2.587966 9.593079 -5.2514286 2.5434608 4.73744 4.338396 -2.124144 -3.6993732 -1.5406553 4.042853 -2.7525947 5.09527 3.9693353 6.369791 3.5856876 -8.061793 -0.9001968 -3.732297 5.746573 3.2757783 1.6434332 2.8969793 6.8615565 -3.791851 4.892531 -3.5832014 -1.7106619 6.4252076 -1.7932153 -2.8393967 1.3202881 9.484863 8.700384 10.107135 3.1778705 -8.230022 -1.5953726 4.6233325 -14.290372 8.160081 8.646925 0.60914385 6.2141557 5.577304 -3.0945225 -5.2452526 4.8154845 10.41391 0.08922265 8.109428 3.4145286 11.950673 3.1629732 -1.0953103 -0.4934955 2.4887094 5.653062 8.7782955 -8.550466 -3.851361 12.397352 -9.011619 -0.74837685 3.0919375 1.4850669 -6.626347 0.4301551 -2.4505112 3.033042 7.590806 8.648216 10.777515 -0.73990405 -10.55616 0.8667897 -6.588526 -4.8674903 7.543371 -1.5924996 9.671197 8.3172035 -7.380564 3.6655116 4.174242 6.8338656 0.74969023 -1.298799 -3.1058955 -0.61530983 11.015774 4.4102407 -7.3891253 -6.6965904 -2.0385737 1.5757831 -5.7102256 0.88803464 4.673314 3.4853666 0.5197653 -1.5340469 5.8535275 4.882318 2.969637 8.3021145 -3.908845 2.5790808 -2.552122 1.488056 0.76667094 3.9768882 4.807942 1.8079779 -5.3514633 -0.73902196 2.1342182 7.7570467 3.377891 -5.9155593 2.0899992 -0.4281491 0.4940828 2.0356967 -2.7239215 -2.0619137 3.2816107 -8.411448 -0.5537423 0.22772391 -3.960976 -1.6177015 6.318925 -3.4351764 -1.4164032 0.23561953 -5.7677364 4.3313427 -12.0306 -0.4937474 -5.00705 -2.221125 -5.0484595 4.4530506 -0.62246865 0.6745757 -2.487127 -0.12831734 1.1681751 0.6966268 9.521414 1.3794011 -5.3326464 0.28466535 0.70729315 -6.340481 -1.6705427 -1.1135926 3.2275207 0.84847856 5.714837 -1.9140221 -5.3262515 2.8578897 8.379292 -0.19194438 0.461801 4.452419 2.2590687 0.019350559 5.745178 -9.149594 -7.669285 -5.032779 0.23814553 -4.771741 -0.79965806 -3.5180798 2.995899 -2.2939951 -0.46824837 -4.2436237 8.2248535 -1.0211314 -2.7589953 -3.2038198 3.7985446 2.4363172 5.383516 8.568111 -0.54593223 -2.6385045 3.351593 -0.1372025 -3.7454524 -3.338036 -2.917979 -0.5383432 7.448037 0.14937226 -2.795218 -4.250598 5.9892726 4.5874763 7.6261177 1.0926119 8.332792 -1.4165504 5.3205194 -8.013139 3.4711275 -3.22311 4.667437 4.101477	1-myristoyl-sn-glycero-2,3-cyclic-phosphate(1-) is an organic molecular entity and a 1-acyl-sn-glycero-2,3-cyclic phosphate(1-). It derives from a tetradecanoate, a 1-myristoyl-sn-glycero-3-phosphocholine and a 1-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion.
66707	-4.0470734 2.3902445 -3.1604838 -0.771273 2.318935 -10.657643 -5.030917 2.9795048 -1.8341824 2.9495606 6.7977953 -7.210124 -1.6175021 5.8258457 6.588967 -3.0886037 -0.115937725 -0.0346443 -9.747777 4.217766 -7.7138762 -2.4773989 1.7756073 -4.574498 2.1207142 -1.5941043 -1.558687 4.7828174 -6.320655 -2.810276 -3.472041 -0.63033676 1.5192962 6.232706 -1.9332967 5.444762 -0.10273402 3.566893 -0.14113674 -1.1695497 -1.7187304 1.2365547 3.236949 -0.121412575 -3.5338025 -0.8939337 8.926424 -4.2623224 -2.9533079 6.7983675 3.5019102 3.2638674 5.1001334 3.620072 -2.3545227 3.49159 -7.490225 -0.45860425 -4.3304224 -1.8641914 1.5840223 0.1594917 -0.52453625 -1.1451195 -5.7083864 1.150382 0.8207818 1.5256726 -0.021385439 2.8674924 3.635622 -0.78149974 0.8448293 0.865046 -2.7962935 -3.2711155 -5.870981 7.6966753 8.788934 8.192889 4.516143 -3.9031472 0.092265666 1.0847597 -1.1917706 -0.9998391 -3.1783464 1.012941 6.020106 -1.5221852 -0.33516595 -6.1346827 -4.311017 1.7248615 1.2787985 1.5729227 5.7227106 -2.7804496 -5.7048388 2.9608965 -7.3281374 -1.4637477 -6.858888 1.0528717 3.4734256 -0.19833523 -2.5881217 -4.5206184 3.03441 1.23444 -10.0936775 -1.1446587 0.16817638 -4.139254 4.904095 -0.98286533 3.6434002 2.1367755 -1.5082139 9.731757 3.4614403 -0.8308032 -5.7058954 -6.5805793 7.428919 -2.1054585 5.5261116 2.1741636 -0.53993225 2.4330022 3.501096 -0.6243603 -3.5545275 1.9211546 4.4477835 1.8266805 2.2023919 -6.426276 0.8984182 4.4868746 -4.5610623 -1.3729051 0.19613636 0.86911184 10.576996 -1.6168087 -4.7329526 2.9679346 -3.8266418 -0.10836245 9.73341 -7.447378 -3.9307604 -1.4710764 -2.4694943 0.7802321 3.2915204 -1.8536617 0.44562185 -3.3556364 1.0368202 -1.2561457 -6.1430736 1.9853692 4.8474174 -2.866648 7.2277966 1.1367131 -4.3580346 -4.434302 3.6138492 -0.34272465 5.9231586 -1.3671222 1.9631526 0.21811026 6.6867065 3.0584645 -3.8926146 0.61414653 3.9876688 4.237002 -4.951985 -0.30056494 3.261295 3.0619624 -3.9530616 2.6706722 -0.33734825 -0.0030080387 7.645954 1.1034279 2.7875679 1.5574775 -3.9695427 -4.034406 5.1353216 0.30762163 -2.5830033 -2.9163573 -0.697624 -12.366492 5.0808263 4.572984 1.3795465 4.2126074 -0.36284903 -0.88982296 6.012753 6.4686494 -3.6736653 6.2292304 -0.37021884 3.037756 4.9640594 1.8519871 -0.31603795 0.73507065 -3.7852178 -3.5475035 -1.3182194 -6.8680315 -7.755199 -1.272793 -2.932512 -2.9441893 5.0972333 1.1811361 4.38169 -1.5417688 1.8152431 11.03189 1.5397842 -0.7238492 -2.5934436 0.42982733 0.5031364 1.7888604 -1.5535659 -1.5208133 0.29722553 -4.467873 -3.2265491 1.0275301 -3.2605314 -0.9956881 6.907054 -2.6951241 -4.7819943 0.51718247 0.31566378 6.7405357 4.7707896 -0.26043865 -6.6974926 -0.65281284 2.6403348 -2.3897812 0.4759213 -4.9759827 0.8011024 -3.6286082 -0.58397794 5.123491 -5.1176405 -3.1548243 -0.90330595 2.569942 -0.44785014 6.1552615 2.2621808 -2.788033 0.17461818 9.941837 10.693523 -3.0108595 2.5315397 2.4089344 3.7970273 -2.3904011 -7.7238884 -6.1393666 -2.6327121 8.515728 8.241243 -6.141768 6.443887 -1.7825783 8.008024 0.72484285 5.4518285 -2.989326 7.1739955 -2.7686453 0.27739418 -2.9943945 0.35139877 0.60052824 4.883301 3.0730398	Naphthalene-2,7-disulfonic acid is a naphthalenesulfonic acid in which the sulfo groups are attached to positions 2 and 7 of the naphthalene ring. It has a role as an environmental contaminant and a xenobiotic.
1676	-0.8294984 5.1131563 -1.8612416 0.16057846 0.94175893 -2.5790648 -2.9734223 4.155578 1.2833747 -0.03747761 2.6688662 -6.018502 0.92568225 8.09633 0.69979435 -1.1199718 1.5947239 2.1397293 -8.3928795 2.72996 -4.6806574 -1.9838895 -2.450807 -3.9119687 -1.889054 -1.2307427 -0.71968365 3.8705633 -1.9334899 -4.1097546 -0.05941741 -0.9314526 2.0069501 3.3606226 3.7503333 2.8548415 1.3015342 2.0528195 -0.40588146 0.08523271 0.76895374 -1.231419 -0.48383173 -2.68622 -3.3905058 0.36688438 2.4412985 0.49177298 2.166668 -0.05126158 3.8905826 -0.3387334 1.1381755 3.7937183 -1.2170281 -4.031639 0.58640695 -5.1743793 -3.356731 -1.8297164 -2.7664917 -0.13386148 1.6974137 2.5150142 -1.8684671 0.93422574 -1.0971862 1.9383442 0.26542386 1.1361054 0.7936448 -0.30711737 -2.7859578 -1.9176861 -1.7358402 -0.30544 -2.2450635 4.2231693 4.1917686 4.2477965 -0.4588813 -3.0893507 2.8282297 4.629407 -2.552073 0.15113291 3.51704 0.97322977 3.7622535 -4.4977074 -1.4138144 0.2433948 0.6289193 -0.3752345 -1.7515353 2.424381 0.22709605 -0.4768602 -0.6096407 0.56696045 -2.1702387 -0.30562016 -4.788033 -0.19839978 3.065692 -0.71366245 3.8315368 -0.326819 -1.5030056 3.7797701 -2.0704305 -2.531651 -2.4344256 -2.1881685 4.3336177 -1.9323943 2.258405 1.1692495 4.360554 4.676625 3.3121474 -0.43630552 -7.4966383 -1.35591 3.4915001 -2.7008016 6.879164 2.4939916 2.414455 4.242992 5.6718664 -0.54747254 -6.7025723 3.1876101 8.406623 1.0447257 2.4666665 -1.3597082 5.5382056 7.8103995 0.13067432 -2.1258929 1.0454099 5.063886 6.349014 -1.2421964 -1.6315804 4.712277 -4.798722 -0.07442178 3.1580286 1.8984385 -10.252657 -0.16978988 -0.92853785 -2.3662324 5.4632926 1.3802291 2.6954198 -4.262709 -1.1190013 1.491432 -7.028225 -2.7217102 3.2708385 -6.479686 6.0534368 2.1003187 -1.6129624 -0.5470672 -0.30074096 0.004417831 3.7388313 -3.1035075 1.8831645 -1.2786607 1.9647748 0.39116955 0.374372 0.84949815 2.20647 -1.3618658 -0.30456594 -0.57411724 4.9526086 -3.5850313 -2.002169 2.9207892 0.17139961 -2.0441618 6.767336 2.3753402 -0.505513 -1.3851044 -3.4156446 0.68040055 -0.22855464 -2.4531937 -1.5325317 -1.1409843 2.231586 -5.1717463 1.9164475 1.8179435 0.36894345 3.794111 1.8805174 -2.9696307 3.7878869 2.6658635 1.3839656 4.245536 3.3193755 3.6204584 4.320856 1.4452318 0.31533062 2.6621683 -2.043615 -1.5415672 -0.54477686 -6.736689 -3.4372356 -1.1345105 -5.3657007 -1.856548 1.4056944 -4.9001327 0.94889295 -4.100251 -2.121508 2.2109616 -0.12003698 -0.63240993 -0.8767091 -0.81344706 2.1329823 0.49537307 2.0430279 0.045912027 1.4824073 -6.1525006 -3.7341642 -1.0365504 2.26506 -1.1056585 3.789939 0.53684247 -1.1907872 1.3864279 4.99983 1.0884204 1.8436254 1.2328415 -2.6953306 0.48649192 1.8434691 -5.6080155 -0.4485743 -2.4819515 -0.0035590976 -2.5618079 -4.2686443 1.8418255 -2.6304495 1.1653585 0.25838542 -0.3106689 1.1680146 0.20532425 2.0244198 -0.27876285 -0.34691828 3.0461094 4.4058094 -0.49427325 2.3416064 0.19441368 0.31811255 -2.3384004 -2.5771015 -2.717531 -2.633518 1.2123219 2.9599469 -2.0199168 -0.42660835 -0.8303261 1.958445 -1.0071211 1.057796 0.53464174 5.2799 -3.1745636 0.67023385 -1.9480609 -0.0928826 0.32183865 0.6439019 1.1496599	Enprofylline is xanthine bearing a propyl substituent at position 3. A bronchodilator, it is used for the symptomatic treatment of asthma and chronic obstructive pulmonary disease, and in the management of cerebrovascular insufficiency, sickle cell disease, and diabetic neuropathy. It has a role as a non-steroidal anti-inflammatory drug, a bronchodilator agent, an anti-asthmatic drug and an anti-arrhythmia drug.
11315692	6.0976214 5.592 0.34028465 -11.001817 -7.8157787 -7.7545886 -9.761083 2.7171388 -9.0040655 12.698133 17.014877 -6.893882 12.026197 5.1189027 7.502802 -10.46313 9.127336 -0.4248311 -17.15425 -2.6391478 2.5717964 -7.51333 -4.872555 -11.884325 -9.282652 -1.9453579 10.461742 22.70252 -5.28485 -11.116799 -3.041153 0.91128695 -1.5628878 2.6831803 17.302412 7.627075 3.2738566 1.5753729 5.199438 0.8622352 9.17826 -1.8806472 0.038986698 -7.150723 -4.1687264 6.9376993 -1.5449756 -0.4511912 -0.52009773 -0.0048460066 10.719181 -0.53757143 4.643745 8.543905 3.1303988 -1.9782594 -5.749239 -0.5490104 1.542341 -8.78311 8.182956 -3.5587842 -0.4091493 12.073242 -5.4574585 5.743284 4.8085437 -1.94242 9.4593935 -6.907632 11.577291 2.2878127 -17.369091 0.4667122 -5.669022 -0.5654167 -12.939629 6.525736 6.569907 0.8955828 -7.1150303 1.5764409 -2.8402576 12.137062 2.278161 -1.6535411 -5.2256746 -6.990236 7.8325915 -1.997063 0.12741023 2.458959 11.305869 3.436861 -1.6450198 -0.16420673 3.9652596 -1.1144907 -0.27646217 -1.8937392 6.8731127 -3.9178326 -7.4962807 -3.3019133 -4.932719 7.8730836 -2.866587 -1.2350118 6.905764 4.3350635 -2.9760668 3.2141147 -16.680666 -8.740298 -2.5758379 -6.577448 -7.513696 10.661703 7.226775 15.431243 11.635027 -1.3888918 17.701246 4.2797003 5.6405945 -19.329262 11.109322 10.136652 -3.4174488 10.40993 4.6290135 -2.358951 -13.601792 8.09701 9.542389 -5.1566467 -2.8479946 0.8678715 22.640356 13.187367 -5.2670894 -0.2261334 0.63004947 8.66791 8.630147 -29.680332 -6.611637 5.2394643 -11.8136015 -2.700935 -9.930222 -1.0633389 -15.910287 9.524965 9.613199 -7.0604796 -1.047655 12.820075 18.871323 -7.393101 -15.493336 9.106275 1.6666057 -10.504908 5.9159265 2.0004694 1.0902365 16.306656 -9.384374 1.6657083 2.1434407 18.002827 -2.9057183 8.681749 -8.04407 -0.62555623 14.588191 10.497257 -4.984007 -5.4336305 2.6583889 -0.46528518 -13.055628 -2.6889818 4.961879 3.091096 -12.3464155 1.1641762 -2.4318788 0.58478796 4.275053 14.1701145 7.5397754 -5.482158 8.502644 7.0112605 14.324273 -3.0866554 7.7470016 7.7235847 5.0850883 3.7490067 1.7837659 4.2366204 -3.715907 -4.633597 5.2136416 -8.757248 6.8670735 -3.7059393 -5.8581634 6.2840447 5.8065934 -8.777214 7.7641773 -3.3125334 5.5317764 -5.504911 6.2069116 -0.19817552 1.0966004 13.281194 -9.228367 3.3777776 -11.664111 10.177236 -4.875904 3.252063 0.8996897 7.3885107 1.6819746 5.5264854 -1.641083 -7.8635287 3.449706 -2.9645972 -1.8058479 -9.933869 -8.772054 -14.331856 -4.149989 4.992258 0.9751162 -6.239887 -3.9038107 9.362259 -3.750939 1.6256549 -6.5082893 10.391002 3.347695 2.0106719 1.2051883 1.6762068 1.5793295 -6.291776 7.0438128 -1.4212232 -4.977562 -5.207569 -0.6444967 -11.209446 -8.020438 -1.3215219 -3.369696 11.392567 9.887259 5.490224 7.3382273 -2.8985355 -6.657836 -6.2646995 3.6492803 6.434324 -5.2592897 7.730622 -0.9583913 8.920049 5.9276104 -0.5784779 -16.551939 17.91799 -7.228714 -1.1606143 4.7174664 1.6146512 -0.97899103 0.7991743 10.691452 11.24384 9.919993 5.919406 2.690075 3.0061338 -3.640597 -5.8419952 -0.28222394 6.171123 5.0962667 2.901764	4,4'-diapo-zeta-carotene is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene.
159911	-5.5107594 4.859552 -2.8160071 -3.3477106 1.0170275 -13.090164 -11.202049 1.4652853 -2.7630198 2.9216459 13.304701 -17.314466 1.4706919 24.8068 10.710579 1.7097561 9.690489 3.1987627 -15.4505625 11.082771 -9.009594 -2.383314 -2.6693466 -14.71755 1.153529 1.4799654 -2.9419265 21.88138 -6.3313694 -2.9304528 3.593578 -4.430071 8.3426 7.4505825 0.5939334 4.1047373 3.453507 2.8774989 -1.7557386 -2.6110225 -5.148307 3.1002483 2.0198193 -12.108373 3.3530867 -11.983465 14.466491 -9.481003 6.002783 9.265531 9.328452 -4.4150047 5.6696115 5.1523914 -4.003141 2.6332824 -9.941632 -3.7851903 -7.499903 -2.889063 -7.3224916 -2.433947 -8.294098 8.173662 2.248407 -5.785869 -0.43710634 0.8844756 0.016166195 6.833841 1.9875134 1.4162265 -1.4073089 1.2306683 -1.9044168 -6.7465577 -11.935568 19.881844 15.664604 13.402211 3.0943904 -7.8491654 -1.2232611 2.746195 2.5188987 -5.109695 0.28993818 -8.405002 23.075718 -9.540133 -2.7013037 -11.00061 -1.1512954 -1.2259873 2.3946111 6.4776106 0.096310146 2.4394617 -7.847863 0.5481427 0.45210147 -14.317674 -15.002308 -3.0109067 9.057097 5.4693832 0.8096472 -13.124037 1.4876816 7.1509266 -5.7475615 -6.059272 -7.6286683 -4.148162 17.731638 -9.240916 4.764733 0.7067047 6.3893385 10.022419 5.2243905 0.8653761 -9.157593 1.182008 18.075386 -18.039354 13.679765 12.3718405 -5.407455 6.595865 6.1850634 1.1630614 -18.371714 3.3306847 17.494362 11.274633 -0.8288025 -3.238777 6.998441 11.96988 -10.0532465 -1.2865803 -0.32160747 6.9027996 15.517403 -11.33791 -5.5862026 2.6649218 -11.692879 6.644426 12.904496 -7.535626 -24.835726 3.3657267 -5.9444685 4.145232 11.179347 2.504155 4.2769046 -12.585681 -8.000837 -0.016036147 -11.185198 -5.790631 9.830557 -8.05939 18.361158 9.477506 -4.8343067 -8.921005 -0.28674078 3.1520853 12.245635 -3.341177 3.377405 -6.3828554 3.482446 6.86063 -13.055231 4.9789295 10.655102 -1.1446041 -11.897313 -7.0535274 11.824489 -7.778451 -8.950498 7.4997034 -3.1953464 5.6881742 10.6497345 -5.66028 4.070229 -2.1439362 -10.272941 0.8173617 3.8740544 -3.6552567 0.97975266 1.0853933 8.931954 -12.903415 6.671629 2.8649807 2.1754732 2.3077557 -1.7751302 -3.8032315 4.7491117 6.1130004 -3.4945588 8.323571 2.0974014 -0.0054402202 8.676559 3.6551788 -1.6843693 4.8882985 -3.7200632 -4.3942757 12.592546 -19.469435 -11.886184 -4.3328776 -13.002369 -5.1011686 10.930395 -5.820419 -0.88223857 -7.8222947 6.536997 14.3546095 3.7384222 -5.396236 -3.8128738 2.1919813 -2.138184 2.750717 -1.0345784 -1.3217684 -0.2196799 -12.490317 -7.6980243 1.3013668 -0.69499016 -4.4575295 5.8304996 0.9297799 -6.0607486 2.363936 3.8967836 14.551037 10.144268 0.1563448 -10.148744 0.23493661 5.2811522 -12.737834 2.5259159 -10.398064 -4.4209275 -7.9902034 -11.631325 4.113359 -17.209532 -2.3974538 -4.2013874 2.9495144 3.2620637 10.424099 4.608934 -10.199553 -1.6928548 20.65782 19.842285 -10.694751 5.7514133 9.585988 -2.7106645 -4.8628583 -21.885355 -13.062551 -16.850185 11.355361 11.95229 -10.485562 6.2905493 -1.2505472 12.876929 0.128788 0.45555726 -0.11073533 18.468359 -4.4170256 3.1510332 -9.951636 2.230723 -4.3067465 2.5671113 10.462588	Guattegaumerine is an aromatic ether resulting from oxidative dimerisation between the 4-hydroxy group of one molecule of (1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol and the 3-position of the 4-hydroxybenzyl group of another. It is a member of phenols, a tertiary amino compound, an aromatic ether and a bisbenzylisoquinoline alkaloid. It derives from a dauricine.
14191260	3.979763 8.65924 -4.216621 0.46966764 -3.335115 -4.600678 -6.6461535 0.8334256 1.5708377 7.412434 1.191447 -3.1235936 -0.48078266 12.905359 0.79571193 0.014411777 9.50405 -2.1003602 -8.939441 5.9861636 -4.3788185 -6.8699465 -7.2239 -1.2628084 -5.2767496 0.4406537 1.1149766 9.155155 1.8060356 -1.2866751 1.3954564 -1.9166627 -0.31723753 4.2404623 8.243766 -1.5211321 1.0229197 3.0013123 -2.5077944 -0.8613475 -3.354154 1.2110003 7.084116 -0.90912175 -0.17883654 -7.196357 1.5629082 -3.1405954 -0.36535907 4.3151784 6.5646687 -2.207753 4.925866 1.6404777 3.3453894 3.7244458 -1.2450387 2.3038754 -0.45031008 1.4002198 3.4514022 -3.354581 -4.466517 6.4410915 -0.3515404 0.017205633 2.7181263 5.7634335 1.2084992 -2.2463672 1.2897179 1.5303792 -1.6322708 -1.9795583 3.6958973 -3.4879713 -4.4626737 8.501865 5.908517 4.751538 -3.8145473 -1.817537 2.4909973 5.2797627 1.6797998 -3.924326 3.4529538 -4.0682764 9.191473 -4.969118 0.3576313 1.1706522 -2.122822 1.8967924 -4.0311136 0.5222883 1.1496059 0.7477541 -2.0615668 -1.7188382 2.937643 -6.664274 -8.362433 0.53895587 5.6379843 2.4466565 -2.3611624 -1.7706602 -0.9452946 0.49791917 -3.0235484 1.0670131 2.6674554 -0.5269277 5.007331 -5.3802724 -1.6086539 -2.2875829 7.351559 3.8598375 1.8801519 0.812917 -3.6620023 -4.411271 4.54957 -6.35023 5.800826 0.38813692 -3.895944 5.1147976 2.6662686 1.8540415 -8.075524 1.2487086 10.790848 1.8662372 3.560186 2.5712738 4.5147896 7.3333707 -1.7914426 -2.8958218 -0.36796212 4.680418 4.586585 -1.6460824 -2.6925392 4.6288586 -7.2764554 -0.1603212 0.53373545 -1.626448 -9.300508 4.160028 3.318088 -2.8359892 6.3108263 4.1126714 1.7641312 -4.043545 -5.008893 3.120937 -3.3754175 -3.0171099 -3.3055978 -1.108829 7.5501027 2.5125294 -3.3957517 -3.408903 -2.8348715 2.5760114 3.0579457 -0.7699672 -0.38053182 -1.9165372 1.1362588 4.9639535 2.0621264 5.6852493 0.942361 3.2735264 -4.022369 -2.2601826 3.2923646 -4.0632787 -5.2463164 -0.7017076 4.3133464 1.526556 5.155659 3.5766668 0.74214774 -0.8469018 -2.7291603 2.2549841 4.253163 -1.012822 2.6628695 4.060887 2.4361205 -5.599954 3.3937063 5.677508 1.4918153 0.3488085 1.1609966 -4.5647483 3.603979 3.377905 2.9966042 2.6025448 -1.1659501 -4.0081267 -0.6136575 2.7160304 0.007707104 -3.6809766 1.1357499 -2.7847629 1.5163808 -3.5043526 -1.1134398 3.4214046 -4.0062227 -5.136983 -2.8050008 -2.0777082 -0.96883255 0.8373365 2.1133795 0.039424658 7.5847936 -1.4885107 1.2933807 1.6976346 3.8792822 0.41355577 -0.679972 -5.9145164 -3.852415 -5.7963047 -4.899067 -0.5971448 -0.048399314 -1.658568 1.1917875 0.26221395 -1.858214 -5.2635098 2.9842083 5.3004856 -2.328729 3.607099 3.0336616 3.763448 6.1411953 -5.855714 -1.0813993 0.60067075 -4.9765563 0.46122748 -2.997885 -3.6884077 -8.872024 -2.455405 2.697627 -1.8285352 2.266818 2.3073978 -2.4405289 0.36667782 -2.0624254 4.5702586 2.2786014 -2.8713248 1.8042518 2.5686824 0.86294675 -3.8650813 -10.817918 -2.9729192 -2.0295877 2.8006732 1.234964 -7.1570272 -8.375032 -1.7652617 5.503564 2.5636818 -1.7306646 -2.2348373 10.254081 1.99052 -1.1622462 -9.153283 4.5508666 -4.6502805 -0.8932562 6.4948945	Tatridin B is a germacrane sesquiterpenoid found Tanacetum vulgare that is tatridin A in which the double bond at position 9-10 has migrated to position 10-14 and in which the hydroxy group at position 1 has epimerised from alpha- to beta-. It has a role as a metabolite. It is a gamma-lactone, a germacrane sesquiterpenoid, a diol and an organic heterobicyclic compound.
65130	-0.62548274 6.8108497 -4.0683336 -6.1290894 5.6081753 -8.690006 -10.399682 6.739911 -9.009958 6.5466166 7.316764 -11.132036 -0.47067598 1.0401988 3.4884505 -5.031559 -0.13024923 2.3611732 -13.641349 2.8258655 -5.625003 -1.0129106 -1.6994413 -11.4232 1.0454342 3.8428874 -0.5827521 10.317093 -5.5379553 -7.8903456 -0.44663852 -1.6345594 2.1212604 5.2909117 1.4795165 3.6501424 -0.49808818 7.8825583 -1.1741788 1.3833 -5.7619624 1.8367928 -1.2334132 -4.594496 -5.840214 -3.6579328 4.971536 -3.353266 -3.600362 5.949636 8.08356 1.175747 4.6710215 1.5186447 -0.3002795 -4.310815 -4.065717 -7.8215423 -4.381833 -2.3670154 1.3615558 -2.0311441 -0.41791436 1.1515161 -0.20993051 2.1550882 0.5550238 -2.2312486 -0.89469695 3.9718764 2.1469305 2.9000506 -4.9997783 4.525217 -4.5022926 -1.3002062 -5.199609 4.073369 5.0566916 8.831892 -0.31581962 -5.6133976 -2.6946843 1.2394606 -0.33108878 -2.1950865 1.7667997 1.2207333 9.23999 -1.0550138 -1.8597821 -4.060249 1.0310016 1.4676882 2.2843435 -1.7351846 0.30117172 -5.7022963 -3.853241 3.204618 -0.92261785 0.5964794 -5.8594913 -2.015504 2.490191 2.3072767 3.0211623 -5.487353 1.3570385 8.139069 -3.8221743 -1.8254936 -8.305581 -0.11074589 9.228762 -3.506251 7.815162 3.4277327 -1.305614 8.890576 4.4873586 -3.561779 -5.393784 0.18652666 5.794821 -10.891055 8.839936 9.780116 1.6036094 4.323402 11.682065 -3.8914015 -6.184072 6.3641167 5.0024815 1.81815 -3.9609082 -2.0812018 4.512243 3.440517 -4.4017916 -1.3790891 2.082401 3.841786 12.080478 -10.3323 -2.7591515 6.992583 -9.531804 3.635169 10.659522 -2.3559048 -6.0825157 0.8514963 -3.47354 1.9004416 6.610175 3.3763914 6.4282126 -7.0224967 -4.4662604 -3.6370938 -3.7574656 -4.521575 10.95771 -3.9435399 10.594724 7.678778 -5.7022514 -1.329704 0.648654 0.11331864 5.60307 -1.5991595 3.5672631 -4.303754 7.063902 0.42824063 -10.209971 -6.88548 8.632956 -0.095633924 -6.4076014 -3.4861326 5.920677 2.9451077 -6.420231 1.2542683 -0.06009289 3.710589 9.918746 1.0897865 -2.8280227 0.2682292 -8.436996 -1.4747161 3.2747617 3.5495636 2.1450458 0.5327764 -3.5684009 -11.012242 0.36809903 4.205528 1.8587394 -1.8371539 0.015676135 -0.49452353 4.435189 2.983903 -5.715615 7.009982 4.796378 -2.7430785 6.643911 3.7866044 -4.993753 4.280961 1.217013 -3.1774702 4.006629 -7.78666 -9.949224 -3.071832 -13.227841 3.1024144 2.8077602 -3.494846 -0.738309 1.5378343 -0.30290687 9.218723 -3.9470048 -3.7797508 -3.0577965 2.916442 3.4670918 0.52236617 0.19906084 -1.5274792 3.9896793 -2.967858 -1.5286226 -0.6108083 -2.415539 -2.5854197 6.676812 -0.08797041 -3.6242874 7.1062574 5.248126 4.4706955 5.788133 2.4860716 -5.025981 2.911639 3.6727636 -8.819109 -0.8664896 -8.592196 -0.31492412 -5.3800545 -4.371056 0.13134916 -0.961219 -0.6760823 -2.0921485 2.584619 2.144435 2.2906926 -3.2867389 -2.8436193 2.810987 5.287064 10.427978 -0.69440293 0.72658527 1.2639503 1.3899672 0.21434306 -4.6502247 -10.039351 -4.855635 1.3136185 5.358698 -2.7185776 4.7259655 -1.3112513 5.743519 -0.29305795 3.6317372 1.6636378 6.4703627 -2.375764 4.165094 -6.5222926 3.6304486 2.4429781 4.7140045 8.057615	Hexamidine is a polyether that is the bis(4-guanidinophenyl) ether of hexane-1,6-diol. It has a role as an antimicrobial agent and an antiseptic drug. It is an aromatic ether, a member of guanidines and a polyether. It derives from a hexane-1,6-diol.
9993	-1.5776836 1.1830527 -1.8597294 -0.86844915 1.4772524 -2.9500933 -3.3162472 2.1126533 -2.706996 1.2634795 0.8112319 -2.4147758 -0.11737056 3.889707 0.6586675 -0.6052397 0.98704356 -0.22512245 -4.562842 1.7337008 -3.6734426 -0.302925 0.14139812 -3.544682 0.5256306 -0.6303548 -0.735646 2.2420378 0.6946907 -0.24864429 -0.5261375 -0.08347698 1.60301 1.093981 -0.6088507 1.0390575 2.469092 0.59738606 -0.609437 -1.5638499 -1.2912432 0.0918968 0.421876 -2.5166862 -1.6150665 -1.865948 3.1366081 -1.7649409 -0.0761234 1.3192834 2.6424203 0.80478126 1.8714409 2.034228 -2.2377105 -0.5886233 -1.0311409 -3.3687482 -1.8838935 -0.11654584 -0.61221874 1.5583582 -0.25980005 -1.1661968 0.086553454 1.2201105 0.030940443 -1.6614982 -0.64509153 2.1814487 -0.17966545 1.4027088 0.50425965 0.786121 -1.2973089 -0.8737134 -0.009756364 1.5883069 4.6339555 1.173951 2.055481 -1.760019 -0.2874892 -1.4916823 -0.3622109 -1.9918271 1.0186623 -0.2711315 3.7092292 -0.56692874 -1.2038026 -4.3920093 0.15538567 -0.9859395 0.39222723 0.94359124 -0.25564456 -0.88646036 -2.653022 0.7771749 -0.8426796 -1.3627442 -2.0760198 -2.0266228 1.1378832 2.035396 0.018306531 -0.46142638 0.5978723 1.0852039 -2.1743944 -1.8216616 -1.1392493 -1.2391343 2.2693925 -2.3249547 1.5440234 1.0690614 0.82755727 1.9302878 0.89389586 -1.7174267 -3.1066954 -0.6664567 2.490732 -2.1347845 1.7219853 2.5466602 -0.14674854 1.0577115 3.1627457 -1.0579882 -4.061646 0.12044539 3.1804576 2.3141897 -0.57114744 -2.780671 0.15261407 1.4405751 -1.1620531 0.5712907 0.7663086 2.195563 3.8996654 -3.006446 -0.8057683 1.0305015 -3.372248 0.9847039 2.9448633 -3.4403589 -4.8020725 0.7315942 -0.77538484 -0.8629522 2.4728775 -0.11524305 -0.89800584 -2.3755202 0.7925367 -1.2598815 -1.2215703 -0.8284449 1.4720907 -1.435597 3.772948 0.27722913 -0.48566222 -0.80019915 -0.090850264 -1.3117591 4.507298 -1.5934888 3.8198698 -2.6908908 1.7119654 -1.3938223 -2.6588552 0.86763394 4.5828347 0.64975905 -1.3263913 -1.3707441 3.1706896 0.016079694 -3.7502065 0.34027532 -0.23372051 0.7419704 4.419343 -1.5573751 -0.9343477 -1.4578339 -3.016493 -1.3068385 1.4807925 -0.44627357 -0.74909484 0.46226755 1.5412645 -3.977201 1.6260979 0.27021104 0.65654385 0.5096172 -1.4347218 -1.080251 2.788386 1.3664148 -2.2510026 4.397315 1.2214137 1.631285 4.0331025 0.5987694 -1.4245971 0.95693904 -1.5130545 -1.5940427 2.3341997 -4.446257 -3.3396776 -1.0234643 -3.0652056 0.31139383 2.608492 -1.1778994 1.8774776 -1.8723541 1.7360382 4.2357607 1.4493718 -0.5669851 -0.82730013 0.17253584 -1.2660818 1.622661 1.1178753 -0.12317049 1.2477617 -2.7353675 -1.5869774 2.1185188 0.03324464 -1.0388566 2.4322722 1.0114837 -2.7298968 1.4717832 1.2135189 3.0164568 3.422468 -0.24151954 -2.7728739 0.07819322 1.6633111 -3.501528 1.270451 -2.7697916 -1.5885636 0.14661224 -1.5810195 1.5998036 -4.349526 -1.010532 -1.0283186 0.27522254 0.40720382 1.3762473 1.9607112 -0.9661784 0.909272 4.1788282 5.796496 -2.4957976 1.3531554 2.4711227 -0.46375224 -0.82227045 -3.7281237 -3.4497159 -3.342887 2.1408617 0.534318 -1.343574 1.4180938 -2.0622275 1.2950504 -0.31739426 0.49735478 1.1236821 3.9957874 -2.0541184 1.4076463 -2.452613 1.2759484 1.4177166 1.5153595 1.702559	1-bromo-4-fluorobenzene is a member of the class of bromobenzenes that is bromobenzene carrying a fluoro atom at position 4. It is a member of bromobenzenes and a member of monofluorobenzenes.
9322	-0.37084693 -0.36155596 -0.40720963 1.0731059 -0.98508227 0.8837378 -0.14131197 -0.59800375 -0.08197537 0.65950286 0.52206385 -0.1351963 0.9571161 -0.80850255 -0.5542634 -1.1806786 0.47252238 -0.029077008 -2.1321108 1.2418767 0.36002254 0.931916 -0.953946 -0.51017076 -0.9025699 0.17149603 -0.614157 0.05200618 0.47866112 -1.8532381 -0.07390347 -0.16048983 -0.12910843 1.2538856 1.7184353 -1.0540959 0.3893992 0.20532626 1.5482084 -1.3579954 -0.009807229 -0.32544598 -0.90329456 -0.53303397 -0.9389827 -0.019616492 0.50394815 -0.17281446 -0.80537933 -0.70705205 1.6895051 0.25175843 0.03772373 0.9102438 -0.3835976 -0.10827647 0.2123603 -0.58456093 -0.018780801 -0.4884563 -0.28491086 0.04031167 0.18808213 1.1980784 -0.1469455 1.1261891 0.57296723 -0.19767961 -0.30931532 0.68801516 -0.015073493 0.93222064 -1.6146741 -0.5447753 -1.9492307 0.69816786 -0.7396239 -0.19732395 0.7016722 1.2354721 0.17911474 -0.007255327 -0.52939427 2.742286 -0.7130352 -0.71370286 0.85325336 -0.24763355 0.98916537 0.5149068 -0.29494217 -1.5277934 -0.430361 -0.015553825 0.17105696 0.18535125 1.2549511 -1.0790179 0.17969492 0.51218814 1.487758 0.5571731 0.2551817 0.3191324 -0.8170166 0.32694593 1.1414189 0.6328655 -0.9482985 1.3686033 -0.03138688 0.1656798 -0.44620305 -0.814124 -0.4603173 0.8671402 -0.008257873 0.37449363 0.14578895 0.58849424 0.27817443 -1.5089614 0.09976899 0.0038875565 0.11068942 -0.22386114 1.0386455 0.19278452 0.44538698 0.94898313 0.95940894 -1.7314495 -1.1092623 0.56776667 0.6624694 -0.68058056 0.34256506 -0.7630297 0.64651376 0.14336276 0.050589684 0.8915616 1.7814491 -0.047497652 0.88784856 -0.44370773 -1.9676384 1.1357937 -0.6536895 -0.24308425 -0.023685649 -0.61784905 -0.21702796 0.4652664 0.13642736 0.24109733 -0.07918062 0.5965777 -0.7220739 0.2976389 0.47420296 -0.3720697 -0.20301074 1.2880702 0.2617548 -1.3584182 1.4331856 1.3495349 -0.25009298 -0.19698282 -0.87100077 0.0456136 0.8182097 -0.82872415 1.0390396 -0.7280994 1.344351 -0.6451425 -0.74178076 -0.3502394 -0.01763558 0.31724218 1.195478 -0.3231483 -0.0683766 0.17171274 -1.380997 0.6421169 0.6469242 -0.009716943 1.6619736 0.82355857 -0.9148522 -0.36787525 0.33118758 0.08205214 0.72803885 0.76948345 1.5682132 0.0026995763 0.9390054 -0.3169727 1.1224673 0.09073594 0.16947755 -0.9413181 -0.48449534 -0.5653719 -0.33601147 -0.29962227 -0.32408297 1.7985398 0.9895295 0.08195694 2.1449912 0.94310343 -0.88737947 2.0542235 1.032942 1.2977462 1.0712898 -1.0432444 0.22385421 -0.50358194 -1.1214744 0.9155816 -0.6411754 -0.7558565 0.30473894 1.1929727 0.10066314 1.7680198 -0.61885357 0.64656234 -0.2503751 0.37193325 -0.3546407 0.33477157 -0.25046355 -0.10871853 1.3407954 -1.6617464 0.06838237 -0.19247001 -0.7418784 -0.22657518 0.9407678 -0.88308465 -1.4848688 0.11278631 -0.07431919 0.017195486 2.5475404 1.0990742 0.5102478 0.6213667 0.35150886 -1.6168227 0.31505293 -0.46961102 -0.6701082 0.58223444 -0.8684219 -1.0558746 0.44741917 -0.84289527 1.2317175 0.12425485 1.294319 -0.893405 -0.04546991 0.02889008 0.70246893 1.8929722 1.3558103 -0.82432103 0.73297495 1.7902099 0.29604805 -1.0238509 -0.38247395 -1.6196438 -2.273604 -0.1366078 1.2708794 0.062187254 -0.7133616 -0.37713313 -0.22381818 0.71276236 0.77858025 0.34429324 0.910725 -0.6119341 0.5768942 -0.7744887 -0.23282588 1.0967932 1.1362578 0.38968337	Thiocyanate is a pseudohalide anion obtained by deprotonation of the thiol group of thiocyanic acid. It has a role as a human metabolite. It is a pseudohalide anion and a sulfur molecular entity. It is a conjugate base of an isothiocyanic acid and a thiocyanic acid.
14311666	4.658667 5.403012 -2.583321 -1.1658324 -3.671064 -5.850122 -4.98033 -1.5083197 3.1022255 7.849682 6.235986 -5.679006 -2.1535523 11.478622 3.125062 1.6139437 10.603102 -2.4362452 -9.531459 6.6746774 -5.476929 -9.598872 -7.72654 0.14248022 -7.708772 2.2103133 -0.06304759 12.887244 0.6087903 -5.3639965 0.8045162 2.1363423 -0.57060444 5.4318237 9.70103 0.5425522 -1.6739526 4.132197 -3.8647785 0.23311852 -5.917789 2.9007654 10.355863 -1.0472901 0.11182529 -2.5575051 2.9776385 -2.3872664 -2.5395093 5.585956 5.2957335 -4.141453 5.272924 -1.5574601 2.868184 6.577591 0.017041534 5.7396946 -1.7698047 0.5763317 5.8858542 -5.6106524 -3.9110935 7.7690544 -3.5861597 -2.3571372 2.2516437 5.4580164 1.1439195 -4.163271 -4.0542545 1.5630559 -4.5831676 -0.13553032 5.2210436 -6.035409 -2.4852831 9.084109 4.1535006 3.7765756 -2.5467505 -2.90047 -0.66798466 6.704814 2.4264972 -6.2024965 5.0697007 -3.9572098 10.550658 -5.0881925 4.4878693 -1.9645188 -2.790186 1.9309776 -2.4939392 4.953161 -0.38400525 1.024456 -3.8385403 -2.348199 0.32310107 -9.315059 -8.880086 0.41722062 7.279452 3.5431252 -6.341235 -6.9503145 -5.290029 6.8954206 -9.155002 2.9967883 6.094097 -0.4690688 7.26963 -5.5262017 -0.9669337 -1.0923817 5.2439404 6.1730275 2.9961457 2.5489485 -4.499577 -3.7237782 7.3988347 -9.490825 8.026536 4.2134666 -5.176005 8.229959 2.9729967 2.4330676 -8.570767 1.4236249 8.638627 3.7320712 6.248114 2.8003056 6.8693995 7.7987714 -5.4351006 0.7988999 0.40866256 4.408455 1.4602581 -2.931021 -5.7732706 4.874179 -4.082686 0.044745184 -1.8514879 -1.9844236 -6.3205066 1.8464051 3.7480378 -1.677878 6.4693413 3.2728186 5.1750383 -3.8675072 -5.4718304 2.5635521 -6.8315034 -2.5051498 -9.458359 -2.4575918 8.723517 1.0730538 -5.088205 -3.3948405 -0.4073705 3.3688595 2.4124131 0.7733692 -1.8449992 -2.7286432 -0.41468412 7.022796 -1.0359267 4.866851 -3.044974 5.4612384 -8.166358 -1.2067999 4.346371 -0.83974004 -2.454258 0.1603247 2.503906 2.0464852 7.1913404 5.496355 5.384319 -5.222464 2.0731106 2.2700298 6.2958503 -0.42677796 1.353247 2.8293538 3.5862052 -0.7549375 4.873039 5.9759684 4.838865 6.116591 2.639218 -1.0272497 1.6945133 5.8599396 0.27757505 0.47129157 -4.0117216 -5.0122547 2.4695077 2.637609 0.43495584 -3.4812524 -1.7862267 0.42001766 4.6994367 -6.8524303 -3.1425862 1.1767565 1.4969023 -7.2426558 -1.8980467 0.1780487 0.5845365 3.3828163 -0.5333752 -0.3822744 5.632149 -1.4632672 0.67215294 2.7820945 3.6191401 0.6901262 -0.5656389 -8.105532 -6.154404 -2.2699 -4.7225 2.673847 -4.7587304 -1.7178335 0.1309486 4.7817163 -1.6721065 -5.097473 2.6178064 0.9524473 -3.4198935 3.51284 0.18739037 7.316917 5.3231936 -3.3920631 1.1280485 1.837887 -7.0228467 1.4792598 -4.3129644 0.35185677 -5.8390303 -4.584846 1.9851387 -2.6427722 4.209499 -0.36206365 -1.3637756 -0.3993499 -4.3731203 6.0636315 7.392994 -0.7479416 -1.897899 -1.9516481 -0.9852706 -6.6662946 -8.3121805 -4.2578 1.5015509 1.8916311 0.21585011 -7.043256 -10.515422 -1.4592501 8.587186 3.6773274 0.1410388 -2.7073662 11.691165 1.4173698 -2.658521 -9.27041 3.346057 -3.237629 0.96825516 5.031207	2alpha-hydroxytestosterone is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 2. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as an androgen and a Daphnia magna metabolite. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, an androstanoid, a 2alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a testosterone.
91846112	-3.6417415 8.872155 5.427512 -0.71228373 0.7687912 -25.33184 2.886587 -0.78608125 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.500392 -10.976693 2.816549 3.4184935 7.470147 2.0028825 -7.3593216 3.055158 -2.343244 4.1032004 11.104006 21.169403 0.19313943 -6.79157 12.531483 3.3900175 0.27957863 -14.058364 4.786516 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463825 26.483078 8.889222 -3.8604295 12.765242 1.8578576 18.888319 0.13692938 -4.987327 12.330558 -4.583943 -3.1429791 5.6783204 -9.356169 1.5735579 6.6827927 -7.780188 -0.2158545 5.5155535 5.3411765 -1.6555718 -9.703211 1.2744743 6.075592 -12.320818 5.235711 0.20912445 -8.515176 -20.865133 13.982514 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194477 -0.50835365 -0.63993907 4.3442273 -1.9256668 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918538 -17.53771 -0.68950176 11.661287 5.1059155 -1.4943489 2.90046 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.9877646 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570824 10.235924 -0.11029601 5.890707 -15.353362 20.516405 26.683113 5.5546026 6.6991653 -4.364279 19.973495 17.067009 -10.59051 0.043942742 5.359038 5.687135 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367555 5.114836 -12.43861 5.0127115 0.21614589 7.2066507 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594612 -0.10320934 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.97272086 16.554815 16.061743 -3.8279228 -2.1670516 -13.540986 2.7911217 -12.452092 0.31195474 1.35331 -4.8303947 4.324677 -10.554864 4.408814 -1.2951686 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937423 1.545279 2.6700692 2.857987 1.4173591 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276876 -2.8442123 0.7935835 -0.20725223 10.26616 2.808643 -2.8236966 -9.599147 -4.775314 -6.6017227 10.4386015 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.9847477 12.499077 -5.117874 -12.324971 -11.976736 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162159 13.570319 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471718 -1.0291195 -2.8568513 10.682804 3.3170166 1.9003752 -8.680937 -3.494672 -2.4131582 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934175 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.244109 9.2020035 6.9119062 12.634853 -2.559824 1.4023806 1.0362087 1.3544112 1.3557961 19.317888 18.253464 -1.7847242 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369173 12.695848 -11.488305 -7.423477 -4.9910636 15.461267 4.7435975 6.320052 -7.491458 22.012423 -1.8381581 5.521445 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-D-Galp is an amino trisaccharide consisting of 2-acetamido-beta-D-galactopyranose, alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from an alpha-D-Gal-(1->4)-D-Gal.
9930744	-1.173304 5.7677774 -4.4210744 -3.039753 -3.965984 -7.198824 -7.818434 -0.1949032 -0.46275318 4.9702435 8.901655 -9.985833 2.2020524 13.446085 6.4831533 -2.31546 5.5085077 -0.6293478 -14.694481 5.595784 -3.1439707 -8.467175 -0.51704514 -5.100709 -3.720585 -1.2254813 -0.3993286 13.78533 -2.891961 -6.4789705 0.5123031 -3.6400554 -0.12454049 6.6051807 6.467076 5.4612646 -1.1608106 4.170108 1.1693462 -0.8395593 0.9501126 1.4752278 -0.425924 -8.5704 1.1232651 -6.081638 4.1591625 -4.9297633 2.2305315 7.607937 8.685143 -1.954038 4.9980454 5.507037 1.1091138 0.9372335 -3.9873772 -4.497009 -2.8686376 -3.568689 -1.5884675 -6.112353 -4.2877755 7.2060866 -0.97731143 0.03685403 4.713082 5.5734777 -0.73715097 3.459378 1.6247214 -0.6278292 -5.4442296 0.322223 -1.6133943 -4.131732 -8.802561 13.149662 7.903315 9.119141 -2.3804605 -1.5379727 1.1273324 4.433952 2.3665864 -3.0572042 0.07896301 -5.1815023 14.356462 -5.2512064 -1.4865729 -1.151921 1.0263623 -0.029111579 -0.37218285 4.5963464 3.4356918 2.7243192 -1.8301926 -1.0511317 0.23594368 -8.662214 -8.970183 -2.145476 4.431899 2.0149837 0.97688365 -4.8750334 -0.81011575 2.033733 -5.6443305 -2.593211 -7.4600077 -3.2167666 6.091516 -0.57230973 -0.96380067 1.055304 4.8561273 7.3185444 7.379265 -0.34858078 -3.5997283 -1.2695602 8.047896 -11.844601 10.661401 5.430353 -4.1179843 5.2846713 8.386754 0.8348135 -9.695918 3.1778584 11.306173 4.8128085 0.14934516 0.4773699 6.903785 10.379202 -6.0227313 -0.33846685 -6.9190154 3.0638113 9.779987 -10.104935 -3.349168 1.4789672 -6.8257136 0.89208174 4.1189156 -3.7124293 -17.224243 5.7779956 -0.6776998 -0.66288626 6.8501453 4.4580455 3.2030404 -7.1665154 -5.936492 3.7878554 -1.6879648 -4.493591 7.6070476 -2.7810144 11.7098875 7.8491936 -7.4006476 -3.5289378 1.0710495 6.6446953 3.5004768 0.12291909 -2.2191312 -3.3883238 6.7641816 5.436461 -3.9690816 -0.8451209 2.3418403 0.88810545 -9.888988 -4.9833875 3.0757294 -2.5668411 -9.898321 6.8684955 1.6486578 1.9191071 1.5359899 4.879954 1.27423 -0.34936324 -2.1603272 -2.4055235 5.9387093 -2.8143644 1.1041423 1.8314942 0.7643976 -7.8562818 1.0262156 6.3846784 -0.1390058 1.0355592 0.5579244 -5.0269756 5.0064626 2.5361097 -1.8480718 5.9961333 2.235076 -3.3026145 1.990481 1.7204317 -1.5231524 2.3729868 0.8664962 -3.1011612 1.3371727 -5.567158 -3.5317233 2.119761 -8.886925 -1.0084945 3.5684726 -0.87980765 2.1725912 -2.8987086 6.681412 8.4269085 4.313573 -7.316191 1.7513174 0.47498405 0.57657975 -2.1921809 -1.8440742 -6.188581 -3.8674173 -4.1849895 -2.3875835 -0.61481607 0.801218 -2.8165023 3.6301267 -2.7974734 -4.146429 -1.9374503 2.277449 4.4448743 2.2235134 0.5955588 -0.60596025 -1.7097759 3.4529653 -3.304109 0.9759606 -3.2108827 -0.8878454 -6.1119204 -6.339781 0.89744884 -2.976241 2.0411968 3.1940722 1.9568188 1.8480712 3.2857115 2.8613853 -4.8218756 -0.2087272 8.766782 7.712174 -0.72603947 4.4471416 5.6430116 6.326401 -3.194545 -13.106373 -2.2046497 -4.741729 8.860842 8.915982 -3.7257843 0.3596175 0.018449575 6.3632984 2.617125 1.181432 3.378226 9.321177 -2.4392576 1.9209799 -8.723818 4.400652 -1.2829452 -0.085854635 7.9185195	Laccaridione B is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by an ethoxy group at position 1, hydroxy group at position 10, a methoxy group at position 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has a role as a metabolite and a protease inhibitor. It is a member of isochromenes, an organic heterotricyclic compound, a member of phenols, a member of orthoquinones, a cyclic acetal and an enol ether.
102571762	3.333563 8.69331 -2.1652958 -4.4659667 -0.4853344 -8.412892 -5.2357154 4.169741 -3.0422678 4.542877 3.061461 -7.031297 -2.281931 4.177381 -0.0036271214 -1.7366973 3.351835 2.198202 -12.628941 4.0135355 -5.481181 -7.9645333 -5.056306 -8.865066 -6.595007 7.543543 2.8962088 10.99188 -2.6830368 -5.9594693 0.9128611 -4.9300337 -0.94930714 8.167719 12.025617 3.8713427 -2.7950957 9.730968 -4.217398 1.9045538 -2.4003413 -3.615966 2.7848675 0.31503406 -10.217299 -2.4608731 -1.4676697 2.9494338 -0.33553353 6.8897667 5.6594186 0.77466273 7.5118465 3.7711408 4.205734 -2.9074728 1.0262715 1.5240235 0.18582502 -4.473272 2.7454424 -10.310874 1.7518674 12.502225 1.0862018 -3.3576243 3.3403916 1.597695 2.941707 -6.320639 1.2805011 3.7041748 -5.010588 3.2636418 0.5122221 0.5034196 -5.0609713 7.2487807 1.9565744 2.5603373 -7.226885 -2.369079 2.7677026 7.4233694 2.1990836 -4.8307333 2.7055492 -0.07519927 10.7944765 -5.7863293 1.2314837 2.826216 4.976757 -1.922949 -2.0685644 2.011477 -1.6676027 -1.371745 -0.07364148 0.845334 4.717095 -0.08874087 -7.075607 -4.3547115 0.19883507 5.621898 -3.6499457 1.9556078 1.0767332 7.2707634 -5.496185 -0.08779237 -5.8844037 -1.8652167 3.406974 -3.1573906 -4.1434135 4.904739 6.403536 8.333386 7.755709 3.8606017 -5.185698 1.1422433 5.177804 -14.154074 9.624567 9.898037 -6.7362742 4.9349113 8.128053 -2.591928 -5.8078923 3.222723 9.482985 -3.4535906 3.0930867 4.0313835 11.569589 1.7697005 -1.7260454 -0.44605199 1.9447833 7.7394013 8.249232 -9.89921 -4.1166654 9.053541 -8.103927 1.1512914 1.6787692 -1.8072889 -9.517781 3.269729 -1.7088938 0.98141515 5.802523 10.255094 11.642762 -3.1250436 -12.243747 2.5691848 -2.5686555 -6.725737 2.5752892 -0.45006287 9.116881 7.5558496 -5.0900674 4.032324 -0.97781146 7.884557 -0.19379215 0.14980218 -2.6343794 -0.47708723 10.112176 7.086446 -6.5577717 -6.3213906 0.662354 0.95325536 -8.831981 0.75223964 6.971414 3.8496945 -3.0953898 -2.9659057 6.328934 8.0125 5.808328 9.261507 -1.8087287 -2.3735533 0.906914 5.094491 4.4862146 4.935853 5.6119475 2.035229 -1.2980051 0.9440469 2.2576213 4.260264 4.1537423 -4.8486605 0.8655482 -4.524156 1.9703656 -0.8499508 1.8212084 -0.31105515 1.3435783 -9.631477 0.9133737 0.4999398 -2.7372065 -4.025166 4.728642 -4.977269 -0.40770882 1.7621784 -2.6383753 5.3274627 -13.016774 -0.56974375 -8.455261 1.8593915 -4.4206524 7.091574 2.8337739 -0.11712429 -0.2919564 -2.0581732 2.6886003 -1.2196995 9.638286 0.65952295 -6.4692764 -5.4329495 -2.0921314 -3.0651815 -0.89198637 -2.2904952 4.9008737 1.5005083 -0.98354423 -2.5752382 -5.067732 1.1211554 9.2906685 1.9546413 -2.1707444 4.6766434 3.169699 -1.4048693 9.080318 -5.6789 -8.837296 -2.788072 0.989026 -4.491474 -1.5764219 -2.3052049 1.6629876 0.88816476 4.9908667 -5.8840566 7.3260827 -3.161312 -4.5143757 -1.0240589 0.45725453 0.467366 6.4810047 9.324218 -1.0184073 -2.9991353 1.6671835 -4.3963046 -6.587646 0.8577209 -0.21450788 1.3496797 6.1578536 -0.787658 -6.233177 -1.5948782 8.545222 3.541999 4.976612 -0.11978449 10.235271 -3.1370866 0.7304678 -9.405115 3.598896 -1.3113083 4.3105283 4.7487392	19-hydroxyprostaglandin H1 is a prostaglandin H that consists of prostaglandin H1 bearing an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a bridged compound, an olefinic compound, an organic peroxide, an oxylipin, a prostaglandins H and a secondary alcohol. It derives from a prostaglandin H1. It is a conjugate acid of a 19-hydroxyprostaglandin H1(1-).
11954136	-2.4834783 2.4675183 -3.3759515 -2.343705 1.6474776 -2.8308556 -3.3421283 1.1954523 -3.2039785 -0.37331986 4.139096 -2.9201415 0.53277993 0.3108625 2.384012 -0.35496557 1.468404 -1.0748198 -7.8240776 3.7925231 -4.722199 -3.4070077 0.60522985 -4.0670886 0.87754166 1.1067232 -0.58468074 3.7507544 0.9240425 -5.4788146 -1.3244877 -1.8602159 3.019944 5.4143505 0.6048242 4.4453835 0.44158137 2.9913862 1.9234734 0.2706196 -3.093143 -0.83278656 1.0585479 -4.3817863 -1.2800282 -0.8246771 4.488963 -4.6962004 -1.4126238 3.3038049 3.698788 0.14478433 5.329905 2.453079 2.2615683 2.467426 -1.6826295 -1.1239362 -3.8330894 -0.914739 -0.036915958 1.6897284 1.9676609 3.3179722 -3.0655649 2.826107 1.9846187 1.5656595 -1.5851586 1.5243626 1.3842223 4.002148 -2.3854177 -0.36004105 -2.58761 -0.5023499 -0.6532923 1.6980098 5.9574623 4.6193686 0.00014999509 -2.223672 -1.3071282 0.582169 0.9702095 -1.219802 0.12040365 1.1370908 4.8848057 0.14454561 -0.32443053 -2.3173957 -1.1629578 3.0998187 0.16577834 2.2123 -1.1588794 0.34154737 -3.256192 0.50662017 1.4268507 -2.3202305 -4.130869 -1.6711358 1.6484548 0.15808049 -0.9612494 -1.5236403 -0.27901766 2.3789034 -3.8849373 -3.3399563 -3.1297414 -2.3726459 1.2041118 -1.8697367 2.1426122 3.301754 -2.1620796 3.3725019 1.7943393 -3.6400096 -2.2734995 -1.1003586 3.635755 -3.4060524 4.1684985 2.9878464 -0.18969825 1.574774 4.117911 -1.5947478 -6.8961163 5.381573 4.14431 2.0573058 -1.0543964 -2.94388 3.4515302 1.7481072 -0.4860447 -0.70998466 0.087301396 -0.012892948 4.17843 -6.2382035 -1.9487914 2.827695 -4.7632737 -0.31852305 4.0477676 -2.8755684 -4.63966 1.6607558 0.7130029 -2.355517 4.482594 -1.4724764 -1.1115531 -4.1222696 -0.9565139 -1.0493628 -5.254976 -0.87754476 1.951052 -3.9723654 8.462937 4.528108 -3.5157304 -0.87051046 -1.4534091 -0.06374994 4.560303 -0.3559331 3.1411018 -4.2305303 3.0243123 -0.62476164 -4.818273 -0.279488 3.9347384 0.6057898 -3.2540627 0.061322264 3.3939147 1.2282639 -5.542044 3.5979152 -1.8065705 -0.06311801 6.290217 0.5763138 0.3656668 -1.0143645 -2.3549087 -2.1765342 2.9138844 -1.3091365 -0.53304404 -0.8733345 1.9707679 -6.3688903 2.6381066 0.7870394 -0.13092265 0.15811811 -0.5633406 0.18890771 1.5933542 0.71265554 -2.9458477 5.9616275 3.5196538 0.4732247 5.0383854 0.5545107 -3.4674006 0.9426317 -1.6343731 0.58466756 2.995456 -4.725198 -4.463018 -0.38309306 -2.5441926 0.42528576 3.3759923 -4.41865 0.86417806 -1.3728479 2.4219737 5.353725 0.36547947 -0.8821639 -1.0344319 2.2147079 -0.46955967 0.2765337 -1.1719439 1.8515941 0.38843885 -2.573538 -0.8694664 1.7860922 -3.1210413 -1.4657803 3.904189 0.5525 -4.5564847 0.3776039 2.081337 2.5396833 2.8380888 0.3710406 -3.7230363 -1.3414018 3.885207 -0.74389964 1.6785135 -3.4598138 0.5040147 -0.14616755 -1.4928412 2.5755115 -3.9303756 -0.385882 0.06431645 0.76293164 2.288024 2.3668027 0.5133583 -2.2826622 1.6204251 4.8569694 6.7466908 -5.463051 -0.25511128 3.996931 -0.48329186 -0.47315374 -7.2614145 -3.8484628 -1.7291925 4.0682564 1.778574 0.50695646 2.9177136 -1.250741 2.2433813 -1.302397 2.1764157 0.36422083 2.3629491 -3.6596513 2.6164584 -1.87912 2.256027 3.5535502 1.4141376 0.82047886	3-(3,4-dichlorophenyl)-1-hydroxy-1-methylurea is a member of the class of ureas that is 1-methylurea substituted by a hydroxy group at position 1 and a 3,4-dichlorophenyl group at position 3. It is a dichlorobenzene and a member of phenylureas.
18945826	-3.0985558 3.7126496 -4.717302 -1.0513247 1.2889541 -8.266246 -7.828193 1.1208102 -6.1726165 5.4871535 6.0081773 -7.478634 0.11871048 5.338706 5.70272 -1.6077626 1.638188 -1.1304096 -10.553464 4.456194 -5.8606815 -0.12633303 1.3814063 -4.468538 0.94137657 -2.5796509 -1.5567187 4.524224 -4.3053336 -5.7927995 -4.2735863 0.75724864 0.8489785 3.2653549 -3.006805 4.681338 0.7254643 2.420696 0.3470797 -0.12578797 -3.403544 2.4963217 1.1235223 0.36837083 -3.421911 -2.4562268 8.217431 -5.3305144 -3.8937325 4.328908 5.6637735 2.5744624 3.409451 2.4395938 -0.94188285 0.656949 -7.019854 -2.04832 -5.1431394 -0.16333753 3.638462 -0.8042662 0.01690536 -0.12215319 -2.8972838 2.9226663 -0.14206539 1.2819579 -1.790601 3.0595965 2.1996102 0.12396018 -2.5129843 1.754539 -2.1546288 -3.3928363 -4.676314 4.7623158 7.5880847 8.672895 3.8135276 -5.3156695 -0.76073205 2.983018 -3.732779 -1.8002186 0.5340754 -0.6960846 6.635422 -0.49654174 0.5645182 -6.0883718 -3.6979353 1.7325957 1.7709179 1.5245807 3.4843287 -3.5730283 -5.86412 1.4518548 -6.1025085 -0.57931757 -6.0837193 -0.8453721 5.425199 -0.30809176 0.091696545 -4.41673 2.4800174 1.4153076 -7.6147084 -1.1352417 -3.4624133 -3.4889057 4.8873663 -2.4691563 4.614118 1.7208568 -1.8818117 6.630391 1.8758662 -2.3284075 -4.5076213 -5.148821 8.741516 -2.425414 3.2035987 4.824724 1.8658304 2.3519776 4.19633 -0.6426941 -4.1606026 2.4531832 1.7154081 -0.1616254 -1.495897 -9.005351 -0.46342677 3.5437279 -4.5427284 -0.57767653 0.62518543 0.83955044 12.226513 -3.2566304 -3.7797606 1.9864638 -5.4075117 0.1559482 10.40033 -8.251092 -5.8832893 -0.5824163 -0.95977354 0.1847736 2.671764 -1.0796379 1.1640247 -4.378693 -0.075222865 -1.3596369 -5.4978247 1.227542 6.034491 -1.7333522 9.300037 1.9903573 -3.4155855 -5.3167114 2.0570993 -1.2980585 6.5320272 -0.32005268 3.6081822 -1.272593 7.364467 1.0753791 -6.885107 -1.377603 6.1015368 3.1824102 -4.384783 -1.8580307 3.2864654 3.518583 -6.293198 2.850595 -1.0063871 -0.90663993 8.247219 -0.8453809 1.9670861 -1.0813575 -6.2476234 -2.784849 4.355465 0.8117272 -1.0306112 -2.948917 -0.8955269 -13.063401 2.9406395 3.4555476 2.7184439 2.3845277 1.0353365 -1.9923522 7.7514186 4.362414 -3.9899235 8.958266 1.718663 3.041454 4.847314 1.9902692 -1.6435014 2.8052557 -1.9413654 -4.7803106 -0.6610701 -9.584976 -4.9281635 -2.4511125 -5.510166 0.16812006 7.555538 -1.6388539 2.8667746 -2.5655046 2.1209586 9.8665695 1.954498 0.08626652 -3.231077 1.4021711 -3.5683541 0.011846741 -0.2004389 -2.0527382 0.87977827 -6.206526 -2.2841408 1.6705339 -3.0619333 -2.5223143 6.2793956 -3.0576787 -3.0086265 3.7086477 -0.62642413 6.8300505 4.605535 -0.98672336 -6.0213566 0.8396325 2.3028703 -3.690552 0.79382175 -4.4003916 0.56606483 -3.3565733 -3.749319 3.169517 -6.754545 -2.8254585 -2.953623 3.3079314 -0.9435042 5.966211 0.6554372 -2.5974796 0.46439478 10.287547 9.415401 -5.3228507 3.1956413 5.209526 3.3717458 -0.79596394 -7.4878263 -8.860662 -3.6855457 6.7975144 7.4078417 -4.625211 8.202116 -1.4824976 4.4658494 0.69186205 2.2357752 -1.1504831 6.592315 -2.1619668 1.9695766 -2.3955536 1.1460987 2.4570348 3.2395172 3.4142067	M-azobenzenesulfonic acid is azobenzene derivative carrying a single sulfonate substituent at the meta-position. It is a member of azobenzenes and an arenesulfonic acid. It is a conjugate acid of a m-azobenzenesulfonate.
11870240	7.522554 5.3874497 -0.7425863 -3.71412 -4.6299872 -7.8977666 -4.19124 1.2130646 1.7738482 9.556934 6.033438 -7.376127 -2.297571 8.471031 0.4552916 0.72522855 9.350594 -3.6040256 -10.105183 6.2095466 -9.049884 -9.625083 -9.422334 -3.0344036 -10.007776 4.45363 3.498383 16.057375 -0.9568937 -7.575919 0.28257826 1.1814141 -1.8091009 7.940687 12.646025 -0.56409925 -2.3809202 5.7658024 -5.924518 2.6094196 -7.6547737 0.12087023 10.776905 0.32034367 -3.7669284 -1.5082256 2.934451 -0.30573618 -2.2791758 6.628018 5.936337 -4.361312 6.9863753 -1.0685602 4.3105884 5.343715 1.2095437 6.608824 -1.7430435 -0.6540921 6.852677 -8.119919 -2.1482322 11.565516 -4.44009 -2.9279122 3.2891998 4.5501857 3.3761363 -6.3389306 -4.791937 4.231982 -7.799732 -0.034099966 2.916412 -6.336336 -4.355814 8.494718 3.3431053 3.7543938 -4.180505 -3.463929 -2.0248444 8.014818 2.8642533 -7.9690056 5.8323164 -2.8341453 11.867936 -4.5602555 4.370351 -0.61987513 -3.4417715 2.4913929 -3.7677102 5.4793806 -0.35146663 0.8521382 -3.9019291 -3.0463195 2.5448399 -7.653449 -9.625433 0.011604629 5.4927387 5.0029764 -9.0512705 -7.0725875 -5.84305 9.156028 -9.7280035 2.6469643 5.4836555 -0.20897932 7.824099 -7.141837 -0.15975767 0.33286193 7.048519 8.163046 5.657434 2.6402154 -5.7977 -2.6647527 6.1619415 -11.97941 10.77467 5.498013 -6.264218 7.3414793 4.767384 1.5338492 -10.792813 2.9931777 8.614574 1.6335634 6.8720813 3.1898196 10.665686 7.27855 -6.9488783 1.7844999 1.8541236 5.899576 2.8200622 -4.9507394 -7.25169 7.601589 -5.534663 1.2063493 -2.520418 -0.8290397 -7.886173 1.4663668 4.915918 -2.5573418 8.742623 5.633932 8.524545 -3.1709144 -10.858949 1.7554197 -7.4916806 -5.016505 -11.755397 -4.1077037 10.565068 3.6104677 -7.076927 -2.44352 -1.2803572 4.7267756 1.7059016 2.4313207 -2.973988 -3.45788 2.3074927 11.197623 -2.7461221 0.38466132 -2.1827173 6.2573023 -7.2126493 1.4120103 5.410049 0.18367913 -0.3030868 -2.3728669 3.4960108 4.964818 8.871835 9.148246 4.5769577 -6.842174 1.073643 4.5522943 6.5747275 2.144957 3.1430216 3.9755435 3.2593594 2.4102938 7.4021053 8.440748 5.0867333 4.4519506 3.305233 -0.044213325 2.4416015 6.866842 0.85563093 -2.6907253 -7.2594156 -6.2276664 1.4865988 2.9264686 0.6456274 -5.178287 -0.4412173 -0.50417304 4.315178 -6.2238717 -4.508957 2.2676587 -1.4731668 -8.377459 -5.863788 1.6756073 -1.6579943 6.7211695 0.5651692 -1.7147919 2.8812888 0.6117011 2.5524359 3.5482621 6.9304957 0.16633256 -0.824599 -8.254595 -5.83296 -1.31375 -3.9423091 2.1646228 -3.4146268 -0.27258846 -1.8353727 5.3269534 -3.2210217 -5.801078 5.5710993 1.2099805 -3.557894 4.0978074 0.5465272 8.523794 6.3722234 -5.8022165 -0.96198195 2.848667 -5.3904634 0.7706125 -3.6572814 0.43583974 -3.9776063 -2.463895 2.277105 -3.249613 7.257999 -1.2875808 -2.989669 -1.689413 -1.5237982 5.779545 9.977916 0.682402 -0.11070372 -3.9072206 -2.663509 -6.8194222 -7.7506084 -3.8264065 1.5042 -1.0015576 1.9284394 -9.182427 -11.79835 -3.4394882 10.624421 3.5280573 4.325269 -1.9662187 13.939904 -0.69106346 -4.4543557 -13.558294 0.9980146 -2.4844246 3.8704555 5.334361	Ursodeoxycholate is a bile acid anion that is the conjugate base of ursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of an ursodeoxycholic acid.
54690916	-0.08813837 4.113655 -2.2873535 -2.5808759 -1.5666974 -2.894141 -3.2352293 3.323012 -0.21229239 1.3394517 3.8167953 -4.561942 1.2246332 6.1620293 1.878575 -2.06637 3.2223759 -0.21389152 -6.855713 2.410489 -2.4246404 -3.6911783 -1.0919529 -3.1708212 -2.2790265 -0.7016311 1.0697118 4.5401273 -2.0826771 -3.2569737 0.17665792 -0.5527676 2.3308594 2.986165 2.861434 5.1861124 1.9789834 2.0007868 0.7366806 1.3266616 -1.675165 -0.1660299 -0.592015 -3.077293 -0.742592 1.7745804 4.1950707 -2.1460423 0.029499594 0.8365774 3.511756 -1.228675 1.8736888 3.2659998 0.7070681 -0.06453433 -2.5185478 -2.776065 -1.9472561 -1.0089124 -0.26830253 -1.4408269 -0.40431318 0.8085687 -2.5956802 2.178145 0.8938978 2.255081 -0.05780883 -0.037118733 2.286372 0.45276272 -2.9211946 -2.4480417 -2.344028 -0.560092 -4.417342 2.8500443 5.1972485 5.074275 -0.15213692 -3.1282442 0.9238369 1.311307 -0.074331835 -0.45937714 -1.376591 0.028101623 2.8533432 -1.952471 -2.9137144 -0.5578745 0.80479217 -0.22218218 -0.49866492 1.6073793 1.9957252 -0.21359998 -2.8112795 -0.018221784 0.7981533 -4.41961 -3.5796583 -1.7132214 -0.06879611 -1.1393349 0.12150664 -0.7201035 1.2136909 -0.15551221 -1.6815124 -0.05548914 -2.2949524 -2.6388748 2.1643364 -1.3389326 1.5881445 1.9717124 2.0480812 4.5616913 3.2665753 -0.95802957 -2.468722 -1.596005 3.1753254 -3.7777352 5.6054597 1.8295947 -0.58174044 0.40510872 2.9814692 1.1446878 -5.9703536 1.7053037 5.2074184 2.636486 0.4294567 -3.5647864 5.660073 5.5564694 -0.67734265 -0.97869587 -2.7926528 2.7638419 4.3931694 -5.6845336 -1.9325292 2.6302598 -3.5148046 -0.3242062 3.0072305 -1.0607511 -7.991536 -0.0625642 -0.051282942 -1.1589135 3.7588813 0.9493711 1.5521265 -3.279347 -2.473741 1.755687 -1.650145 -1.2154495 3.6277387 -3.883651 4.3555593 2.4994535 -1.5335927 -1.086996 -0.07192285 0.7556286 4.1795945 -2.0823362 -0.27241635 -0.060151562 2.85168 1.2675959 0.6742099 -0.06687566 2.6027586 -2.2761939 -3.0703435 -1.9292405 0.9404326 -2.1117487 -3.8047526 1.9839458 -0.21189645 -0.5699747 4.2773595 1.6667585 0.8978081 0.24576616 -2.4528465 -1.5243009 -0.013435185 -3.0402021 0.11781543 -0.94457275 -0.21556257 -2.9724143 0.18974465 2.394794 -1.4183142 2.5196157 1.920954 -1.6058532 4.978801 2.920471 -0.16786523 4.0588107 2.1433914 1.5780339 2.8992214 -0.95084095 0.8200588 1.9832008 1.1905967 -0.69245595 -0.25152266 -1.6873132 -5.0292196 1.0173634 -2.961576 0.13823864 3.6167912 -2.3235629 1.0170779 -3.3704052 0.25648546 4.4556246 0.65730304 -1.9968219 0.47778872 -0.73376733 -1.5991952 -1.0140871 0.93520075 0.10252328 0.002281458 -3.234396 -2.601477 -0.34205964 1.8493669 -1.0919925 2.0992599 2.3906052 -1.284671 0.5050092 1.2571707 2.353267 2.8100452 -0.47059998 -2.3574083 -1.6485176 3.0106905 -2.89063 1.678898 -3.430857 0.025589764 -3.857667 -1.9803329 0.5440061 -3.7404552 1.2906457 0.9633629 1.0853372 0.24700905 1.3110216 1.4142864 0.45387667 2.574708 5.161659 3.5051749 -2.1934192 2.565801 2.146577 0.1754376 -0.78903043 -4.480501 -0.752494 -2.0937474 3.102782 2.7318966 -3.1228104 1.5814284 0.21135595 1.2803243 0.06370695 2.2650225 0.11004612 2.4218411 -1.9641972 0.5165215 -2.4269469 0.612023 1.9746917 1.3957508 1.7053566	5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate is a pyridinemonocarboxylate resulting from the deprotonation of the carboxy group of 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid.
121232681	-0.038827896 5.521889 -1.8648295 -6.2357464 -1.880296 -8.073646 -3.2244039 5.0891213 -1.8426468 1.7485259 2.7737586 -7.247567 0.5970687 1.3139367 0.5542255 -2.5111446 0.6626823 0.5577066 -8.156997 3.6632767 -5.8190627 -4.0357585 -1.4280359 -8.729698 -1.9815149 -0.8727525 0.6579812 6.7122817 -3.9644184 -6.232155 -0.5550695 -3.5205796 0.00076903775 5.648351 3.7510064 6.050323 0.19874384 4.710467 -1.1710336 4.8565235 -3.0662491 1.5119524 0.42216778 -4.584871 -6.438594 -1.1494718 1.9363481 1.8534498 -2.182151 5.5903487 7.2768397 0.86587787 1.4136505 4.6126556 2.1819012 -2.7098014 -0.6131891 -2.2424712 -1.2262486 -1.1179638 -1.2431923 -5.43011 1.7567245 7.082509 -2.748886 4.5911064 2.9073021 1.3152835 1.4558789 2.515876 0.590494 4.082696 -5.747021 0.7615681 -3.424692 -1.5018245 -6.365113 5.2479734 3.7552323 7.248131 -2.9486692 -2.27883 0.38439792 4.1531577 0.7078109 -4.232212 -0.13840179 1.836643 9.12378 -1.617046 -0.69740176 -2.0121083 0.53438306 2.7449179 -0.20675905 2.1022756 1.3153381 -1.0780845 -4.4455676 0.9367453 -0.09755835 -0.31839466 -4.605732 -3.1489024 -0.6669096 0.023634568 -2.7938201 -2.5847943 -0.70772886 3.454327 -1.3220173 -3.7719827 -6.221558 -0.59376925 2.5353982 -1.6667409 1.9762038 4.372521 2.745735 6.6335444 3.1560097 0.4334405 -5.033109 -1.4540129 3.3753538 -6.424471 7.8889146 7.8575172 -0.48187006 0.27899104 8.191663 -0.015998006 -7.7932944 4.3766065 5.5445247 1.7978 -2.2596495 -0.98993534 8.813163 2.6147 -3.091536 -0.45161948 -2.4061053 3.2009892 9.133847 -11.327505 -2.8700097 3.8929293 -4.7954726 1.9831072 3.530108 -3.577504 -9.292196 3.496874 0.8681034 -0.345487 5.874609 3.1734133 5.633617 -3.943813 -5.7007294 -0.2360239 -2.6564326 -4.352227 2.1353812 -4.014953 10.263654 5.1776586 -6.525269 -0.425549 1.169076 3.8688314 3.2285237 1.115407 -0.13148624 -3.2318327 8.954724 5.756631 -7.9675684 -7.1865525 6.273349 -1.657187 -6.4916587 1.4281561 4.663651 2.8389075 -5.1250463 2.622984 0.9821602 4.2274427 5.282678 4.7330666 0.17752813 -3.390313 -3.3229072 -2.470608 3.6863015 2.830421 0.6010534 -0.29992935 -5.240305 -3.0673404 1.2001069 6.1535134 -1.0814999 -1.5905683 4.198436 -0.99140227 5.4352455 4.2563515 -1.1797618 1.6304156 0.35286015 -1.6818767 3.6938295 1.0662808 -4.693659 -0.42647398 6.0548086 -2.1655185 -0.8156197 0.36422932 -7.50863 1.8650198 -11.401155 0.9583598 -1.0916041 3.0601454 -2.3481808 1.742831 2.9330564 7.0001197 -3.3397095 -3.4020023 1.4375756 0.5299707 2.9269543 -0.6058255 -1.850626 -1.065069 -1.5006621 -0.33641943 -0.42029235 0.5566125 0.55145997 -3.501561 1.0615498 -0.52261966 -4.849397 1.5790467 5.448377 2.9492767 1.1142224 -0.33500636 -3.0688381 -0.90627027 4.033126 -4.596353 1.0798049 -1.8102493 -0.049202815 -3.3866153 -3.2208192 -0.52011347 -1.0311276 -0.06513782 1.3231093 0.20943478 2.8130844 -1.146987 1.1610346 -2.4196978 2.6014476 6.846099 7.8225155 -0.25022918 0.45235932 0.8197677 -0.2774107 -1.7536001 -6.621201 -2.2473123 -1.5333977 3.3719304 5.2969513 -1.1095469 1.995212 -1.9190584 3.8799822 0.680415 7.0630355 0.5026364 6.269932 -4.508335 -0.32847366 -7.3548565 1.5527109 -0.99272406 2.7458832 5.7568417	Mono(6-carboxy-2-methylheptyl) phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 7-hydroxy-2,6-dimethylheptanoic acid. It is a dicarboxylic acid and a phthalic acid monoester.
15130	-2.3388498 6.1709657 -1.9665265 -3.5667088 -2.9916527 -6.6687317 -6.390238 1.8951056 -7.8383865 5.087781 6.8417664 -5.2060018 2.7896655 5.2815194 4.0714808 -2.93519 1.861665 -1.093104 -10.8724165 4.327466 -6.370618 -1.1988815 0.8575297 -7.364963 -2.59784 -1.9882733 -1.8577079 9.099668 -0.47492263 -8.933918 -0.524221 -2.2908077 -1.4713185 4.8983264 3.7037292 4.0021157 3.0429087 4.0958095 0.16986911 0.5085812 -3.866673 2.427705 3.7963278 -5.841836 -6.261037 -3.464411 7.0550165 -3.5764132 0.18063533 3.7084994 8.843202 -0.7524042 4.5011334 1.2752187 -1.2375655 -0.91308355 0.13489535 -5.164661 -6.1590567 -1.6984305 -2.1344318 -1.6613963 2.651416 8.596199 -2.3770518 4.7734537 0.1570273 -2.2513926 -0.6333468 1.2659189 -2.9680555 6.058131 -6.089431 2.4852045 -2.0571399 -0.4769396 -3.2693644 5.429923 4.2437906 6.220735 0.7735622 0.3143344 1.4969362 3.1940703 -0.46644515 -3.3523648 5.3172417 -3.1468775 9.637941 -0.58864355 -1.0501083 -6.9175544 -0.551926 1.4154977 1.1136469 2.9350183 -0.21887618 0.9735942 -4.183305 -0.66202486 -1.6302637 -2.6766164 -1.9553089 -1.6566336 -0.3560857 1.9691303 -0.5161435 -3.2912183 -0.043516904 3.281521 -3.786045 -6.4866757 -8.209483 -4.561455 3.8738635 -1.6578754 3.262254 5.166834 -0.5712816 5.404454 0.73321813 0.027954668 -3.043181 0.25358787 6.498422 -9.910094 5.96932 8.661609 2.5169318 2.41294 9.796297 -1.9571753 -10.992697 4.505859 4.1820374 2.9154215 -2.781255 -3.7970135 2.6204667 1.5121652 -5.1294994 1.1702644 -1.4894481 3.574763 10.9804735 -10.356748 -0.7134615 2.243676 -6.284751 2.49004 7.176174 -8.361903 -12.954801 5.561 -0.8297454 -2.0720472 0.68320215 0.52896374 4.084429 -8.226697 -1.67587 -0.2400226 -6.054761 -4.0115237 1.7519587 -1.9480488 12.878597 7.753007 -4.556754 -1.0039535 0.45179713 2.614357 4.794364 3.8787837 3.8120313 -7.054889 6.714959 3.1481996 -10.788654 -5.300748 8.469073 0.3334751 -5.4192333 0.665794 4.33768 1.501024 -9.321772 6.096613 -2.7077217 1.7607535 7.5896378 1.7671362 0.5201368 -3.9999979 -0.03209643 -3.6669931 5.4231033 0.7034012 -0.34370905 2.2337146 2.3755267 -8.034862 3.1874156 3.1014302 1.2253957 0.21951243 2.178703 -2.2098987 5.4116187 3.6615424 -0.34979963 5.5838275 2.5883806 0.75829166 5.069599 3.9592433 -4.2710094 4.9046164 1.5788574 -0.86202914 2.3945465 -7.6201515 -6.141929 -2.3369455 -10.445209 1.3234001 3.7784832 0.4920759 -0.80522156 0.7426779 4.153728 10.98399 1.5300012 -2.5709217 0.82507527 1.4355829 -2.0719695 -0.4089778 -0.82559425 -2.0018537 -0.8994046 -1.1612347 -0.3311015 -0.18932302 -3.1725702 -1.5343792 2.46802 -0.84965664 -8.04101 2.1399837 2.5206075 6.309028 5.085615 0.40994263 -3.565046 0.24747604 3.8561432 -3.5132568 -0.057597272 -3.7805827 -0.81769186 1.0357605 -6.6379013 0.35181573 -3.8066018 -0.44584632 -1.2331842 0.14679414 3.134679 4.8249555 0.6105541 -4.9846497 1.0211823 7.863465 10.859726 -6.124713 0.9530998 5.383755 0.8719627 -3.7398913 -9.464217 -5.9554725 -6.388538 8.077026 3.997149 -0.2571659 4.8109975 -2.4243426 4.0893598 1.6046629 4.7925787 2.7330081 7.4888844 -6.096362 1.4921632 -8.577679 0.62573475 3.3560228 1.2127272 3.2082815	Levacetylmethadol is an acetate ester and a tertiary amino compound. It has a role as an opioid analgesic and a mu-opioid receptor antagonist.
54792409	5.6512027 7.24208 -4.5916 -1.6726229 -2.450604 -2.731223 -7.851326 1.5689714 -5.0064178 3.327265 7.1154127 -7.7468896 -3.5366926 11.952658 1.0412126 1.5159502 9.597956 1.4540762 -6.0784435 7.184323 -8.514313 0.18236783 -6.100857 -4.803793 -2.2663348 1.0959779 0.103641674 11.54278 -3.2571657 -0.293516 0.9987539 2.463035 2.6179643 8.0612 5.6466923 -1.0081822 0.42407548 1.6961461 -2.5520613 -3.0305877 -5.6460123 2.4357328 7.95736 -0.16835834 -0.5828905 -0.67995816 7.688825 -5.2553234 -2.6495252 3.9412494 3.8378842 -0.30897245 2.3381917 1.5242245 -3.0927122 5.8587914 -3.7350845 1.5548631 -6.423807 -1.7540486 3.973868 -2.245174 -2.3040395 5.90648 -2.8486042 0.4721093 -0.8059511 4.0642242 2.0860872 -1.2113215 -0.9435384 2.527598 0.03691625 -4.434357 2.0828907 -5.8921084 -2.854547 13.950351 10.329196 7.9011803 -1.3391685 -6.2286572 -1.1029711 6.9381847 3.6228414 -6.131033 0.5097603 -3.8712163 15.117134 -6.8665786 0.8053831 -6.1952786 -5.615956 2.623153 -3.3523188 8.601848 -1.9811729 -2.6846466 -5.1555343 2.1165912 -1.5538287 -10.439046 -10.7526 -0.20406829 8.089818 1.8697008 -5.0689955 -5.536114 -3.2253463 5.7008314 -6.567157 -0.45415616 3.240725 -0.834275 10.59213 -8.532316 2.097286 0.53619456 4.414951 10.255705 0.8967961 0.9303205 -7.7367086 -3.2467382 9.730043 -7.9298043 10.71537 3.2177258 -0.07894932 7.441869 5.096594 1.6603378 -13.158065 7.1435285 11.607854 2.3909535 5.624215 -1.8114399 2.6179528 8.45312 -3.6592917 -2.0341396 1.8357573 6.4115047 5.2536926 -1.0198318 -6.5030293 9.30479 -4.103368 3.039913 1.9402484 -1.1994364 -6.4533973 -0.6069041 -1.5725806 -3.257757 5.9241924 0.6004496 2.7813418 -6.7461543 -4.082025 -1.4709419 -11.639493 -2.977893 -3.2733066 -7.9738407 10.198314 3.4085557 -1.8144356 -5.170084 -4.975489 -0.73468506 7.3066273 -3.0843282 -0.683743 -0.18390837 -2.0349615 5.6195273 -3.5191302 3.9878013 4.5765686 3.1014483 -5.53679 0.8368824 6.6254754 -2.1443117 1.4591138 0.50152504 -1.0300139 2.3970308 9.432418 3.0911925 6.579732 -2.7550426 -6.1791353 -0.72247887 3.4971318 -2.300248 -1.9392611 1.4683228 7.0178657 -6.385396 4.917072 5.23318 4.32894 7.8749137 0.55752486 0.082451984 1.5003536 9.126069 -0.05786854 2.361627 -1.0951854 1.4667337 8.490057 2.129292 2.1894827 -5.7050447 -6.6649323 0.6196259 6.1841817 -8.991149 -6.1120887 -6.103561 -2.0683463 -5.788526 1.7796978 -4.2246785 -0.1779376 0.59565073 -3.2367284 1.9920977 4.9547377 0.8000536 -0.78336334 3.469761 -0.49311477 3.6369214 1.056279 -3.7929347 -1.2861391 -10.21564 -8.07483 2.2775595 -7.080638 -0.70213115 6.6102014 3.7160497 -4.2969656 -0.20883587 5.0131264 5.8318963 6.97736 1.734243 -6.390627 4.69631 6.20775 -8.381973 1.1718863 -7.086519 -6.197023 -0.017530449 -5.282191 4.338068 -11.3315115 -3.9503129 -2.226102 -1.4310801 5.413007 8.1673565 1.5081763 -2.7596204 -1.8899674 9.50484 11.767237 -7.336562 -1.7920312 -1.9531225 -3.6585796 -6.561682 -12.445723 -8.710897 -6.8292093 5.316912 3.796206 -10.554819 -0.5691267 -3.727927 8.337165 1.414308 2.628528 -4.1900945 11.1411495 -1.6569515 -0.200483 -8.466917 1.3705145 -2.55953 0.13737349 6.4522824	Tetrindole mesylate is a racemate composed of equimolar amounts of (R)- and (S)-tetrindole mesylate. It has a role as an antidepressant, an EC 1.4.3.4 (monoamine oxidase) inhibitor and a serotonergic agonist. It contains a (R)-tetrindole mesylate and a (S)-tetrindole mesylate.
20848951	4.7169633 5.070877 -2.857329 -0.8595536 -3.3924384 -9.7102165 -7.3452706 -0.9572102 4.491408 8.895479 6.641131 -4.9220924 -2.528986 12.954965 5.222825 0.54674995 9.438418 -2.970869 -11.519588 8.727757 -7.6909847 -10.093159 -8.39366 -1.163058 -8.556289 0.43113887 -0.15504837 13.610716 -2.5922506 -4.9729276 -0.24741434 2.8398554 -1.1415305 6.763881 10.328866 1.0771137 -2.764214 5.290728 -5.986858 -1.8551062 -5.6184907 3.7919378 12.77037 1.380758 -0.5418495 -3.9628506 4.586908 -3.240154 -3.2362428 8.065465 5.918893 -4.3181267 8.312666 -1.0134614 2.4225476 7.8924737 -2.5466733 6.591007 -2.6829932 -0.09461182 7.4695473 -5.489949 -4.9538608 9.5112095 -6.404658 -2.2173455 1.7148306 4.847346 2.4750092 -2.6123827 -3.047483 1.7256579 -3.4338145 -0.8466574 3.9399443 -7.2642827 -4.8494244 11.229555 5.4343567 6.6813526 -1.8582209 -3.7148707 0.6048592 7.478438 1.9062747 -6.7212005 2.356765 -3.2066703 12.040257 -5.4281464 3.9694788 -1.768708 -4.9308615 3.493749 -1.5997919 4.16337 1.7798502 -0.5145546 -4.336684 -1.3224692 -2.5374017 -8.933666 -9.643881 1.1969361 7.297311 3.7519753 -7.967164 -9.343432 -4.5629115 6.3469543 -12.323117 2.7194464 6.3832645 -1.2642672 7.1216235 -5.3043694 0.1515179 0.37526917 4.561009 8.61373 5.0120173 2.702195 -5.75581 -6.312132 9.924683 -10.660558 11.11579 2.510467 -5.060151 8.8035 3.7804108 1.5500176 -7.9945126 4.40159 8.963931 3.414931 7.825613 1.7204342 6.4900737 9.081624 -6.9379606 0.5373287 0.6642668 3.511462 5.133016 -3.6538851 -6.9406114 6.3037124 -4.640805 0.44867194 0.2851106 -4.030058 -3.7247572 -0.83261406 3.6777103 -0.708882 7.368178 3.4273994 6.2797165 -3.256786 -6.9928017 2.2481794 -8.648433 -0.83195436 -9.694458 -2.1537333 9.906109 1.2691675 -7.117327 -3.6798444 3.2598546 4.610794 2.5517848 1.2293698 -1.9504892 -0.87085086 2.0017107 9.709229 -0.8153652 4.447285 -3.9954793 8.88535 -8.194616 -0.69241005 4.9368486 0.06527101 -1.6275442 -0.19448076 2.9964337 1.6611497 7.48236 7.2246346 6.5892544 -2.7995534 2.1814823 0.8479796 8.170173 -0.31247005 0.6449082 3.0841005 2.5762444 -4.545175 8.584009 8.622105 5.7803736 7.6559668 2.0835516 -0.31162688 2.0585387 7.6964374 -0.4540347 -1.0413411 -6.218831 -4.69865 2.4326968 3.8902602 1.6538093 -4.5756564 -2.9120133 -0.48670068 2.8764524 -6.888268 -4.868647 1.7540156 1.6904125 -10.171258 -2.7952726 2.5827153 2.7926927 4.9185333 0.22893561 1.6806787 6.7972374 -0.39172208 0.63015133 3.0222783 5.596088 1.3275521 -2.9761333 -8.592349 -5.288695 -3.364495 -4.251871 2.4147482 -4.737688 -0.46160543 2.104375 3.2774124 -1.8453097 -6.6318617 1.5283096 3.0816114 -2.3786771 1.3801262 -0.51441 6.8277826 5.804428 -6.446451 1.8776739 2.0874934 -6.404985 1.5190474 -3.5215342 0.27072608 -6.837805 -7.223277 1.2242689 -1.9016546 3.7759075 0.4554966 -0.71927464 -1.5462155 -4.6448646 9.472572 9.177328 -1.3288152 -1.2070718 -3.349646 0.68106365 -7.0117607 -9.959474 -4.6906056 0.29386654 3.838574 3.7013674 -10.31124 -8.535552 -1.5069226 11.5336895 4.85027 2.9841766 -4.013244 14.50545 0.32815975 -3.5786936 -10.26897 1.5513604 -3.5256457 3.8292801 5.066696	16alpha-hydroxydehydroepiandrosterone 3-sulfate is an androstanoid that is dehydroepiandrosterone 3-sulfate substituted by a hydroxy group at the 16alpha-position. It has a role as a human xenobiotic metabolite. It is a steroid sulfate, a 17-oxo steroid, an androstanoid, a 16alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a dehydroepiandrosterone. It is a conjugate acid of a 16alpha-hydroxydehydroepiandrosterone 3-sulfate(1-).
3120	-2.541683 2.4331315 -3.9511213 -2.6878664 1.9603612 -2.6610467 -3.945731 1.2854682 -3.4174328 -0.19224319 4.5366507 -3.1723654 0.13092679 0.9039149 2.7376463 -0.22080587 1.5222551 -1.2482551 -8.116985 3.8384597 -4.1450105 -3.4343338 0.69512194 -3.835627 1.0842601 0.5570512 -0.5111436 3.3975198 1.1970644 -6.1399784 -0.27023262 -1.578334 2.2180536 5.835314 1.0379179 4.6103654 0.19312832 3.5418215 1.2705784 -0.39847666 -2.8339257 -0.06895494 1.3354424 -4.446598 -0.85216516 -1.1578761 4.346956 -5.105275 -0.7869589 3.4890847 3.8589654 -0.6457697 5.8142247 2.039716 2.160294 2.2028253 -1.3611422 -1.1395376 -4.0668716 -0.8378418 -0.18427785 2.064753 1.9346974 4.1048045 -3.5881999 2.9027038 1.7756203 1.1404963 -1.7295432 1.396718 0.7859257 3.4376101 -2.5380955 -0.06869191 -2.4945278 -0.36989978 -0.60404265 1.3909376 6.2804375 4.83991 -0.08148144 -1.9199439 -1.3142477 0.605092 1.3672401 -0.9559377 0.38553476 0.9671879 4.3901253 0.115293875 -0.83653057 -1.7445102 -1.3944559 3.1924996 0.33725438 2.1552474 -1.4662418 0.6611735 -2.5811756 0.11032894 0.9418459 -2.8483453 -3.4910805 -1.3090659 1.0945276 0.82025045 -1.0751448 -2.5799308 -0.64210844 1.8618649 -4.2537727 -3.434222 -3.7144406 -3.0049794 1.6570244 -2.156245 2.327867 4.2704535 -2.7814152 3.1601768 2.1838455 -3.740584 -1.638176 -0.6352009 4.008231 -3.7274456 4.6301126 2.9719055 -0.15552713 1.5927505 4.220494 -1.3642635 -7.3946233 5.92056 3.6118693 2.0876815 -0.8386526 -2.9404287 2.8373175 1.7380866 -0.5692811 -0.9331489 -0.52969986 -0.61133057 3.706521 -5.8957105 -1.2869129 2.572959 -5.129664 -0.11467763 3.7856307 -3.07082 -4.7384915 1.9258738 1.1101048 -3.2652767 3.5627422 -2.1215274 -0.81528485 -4.4498553 -1.0003797 -1.1390711 -5.758871 -0.73846525 1.6921794 -3.7831159 8.2025795 5.0602937 -3.4667494 -0.76201826 -0.9215319 0.1631602 4.824753 0.15175417 3.238847 -4.513164 2.73736 -0.28135535 -5.172905 -0.21617717 4.0044594 0.8644726 -2.78909 0.32508242 3.3488574 0.74003494 -5.39033 3.6703434 -2.4357505 -0.24510163 6.1677375 -0.27140385 0.33760387 -0.8254298 -2.0454476 -2.898927 2.3606453 -1.5345349 -0.69787633 -0.222413 2.4855046 -6.2026362 2.1795268 0.1963907 -0.19037679 0.42648664 -0.49028918 0.42174876 1.6349511 0.62825954 -3.2705586 5.6691127 3.7829468 0.64287955 4.8349657 1.0265695 -2.7332137 1.0610572 -2.507588 0.40393552 2.5050294 -4.6228466 -4.806936 -0.83454055 -1.8822542 0.5678011 3.6771848 -4.4738755 0.5970228 -1.3416593 2.350506 5.2460303 0.20657343 -1.070599 -1.1125162 2.6957479 -1.0275337 -0.1803193 -1.4193528 1.748152 0.5266576 -2.1474307 -0.28907824 1.6168783 -3.6941316 -1.0721931 3.741976 0.96567845 -4.403824 0.56467193 2.1318433 2.488897 2.7579412 -0.042341784 -3.9055586 -1.3222431 4.093134 -0.76179296 2.0419302 -3.6968985 0.56847215 0.27932578 -1.762268 2.4543028 -4.3339314 0.07927783 -0.34977353 1.0456493 2.03571 3.286348 0.60511714 -3.0606375 1.6800036 5.355196 6.782729 -6.5863376 -0.3708775 4.420632 -0.43147132 -0.7068547 -8.095972 -3.6913438 -1.5801085 4.6434546 0.8481759 0.6762601 3.900477 -1.6360925 2.2831132 -1.3190508 2.1914117 0.44615272 2.5366135 -3.5387628 2.2135983 -2.7285962 2.2949836 4.112145 1.1659578 1.0014024	Diuron is a member of the class of phenylureas that is urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It has a role as a herbicide, a photosystem-II inhibitor, a xenobiotic and an environmental contaminant. It is a dichlorobenzene and a member of phenylureas.
102247148	1.1116132 5.4083304 -3.5894823 -0.95453215 -5.2994986 -3.1425786 -4.24437 0.025149971 2.3186955 7.486441 5.469652 -5.3121247 -1.9159111 13.376318 2.699443 0.14626123 11.749205 -2.3440344 -11.78981 4.384681 -4.0018315 -11.760041 -6.056786 -0.4158767 -6.854537 1.3207388 -0.3323634 10.937939 -0.28486103 -5.6812034 0.46951315 0.18437585 -1.4068077 6.1322165 9.4524765 1.3115579 -1.5682102 4.6129375 -5.0825925 -0.34274238 -3.8128705 2.8777752 8.719327 -3.3567643 -2.3481839 -3.6154933 0.77037585 -0.7654367 -0.6708176 5.133552 5.9688096 -4.5818424 6.2862616 1.2915452 2.790041 6.45571 -1.96413 4.7218866 -1.7911751 0.41293204 4.8831706 -2.6932702 -4.3256655 9.648786 -3.0692112 -2.1699257 3.9400232 6.327399 2.5342083 -5.100988 -3.3270879 1.968018 -7.4755154 -0.3404891 3.3999112 -4.101522 -4.323956 9.577674 5.2170396 5.9395523 -2.5345786 -2.0492353 1.2228884 6.269455 1.6575983 -3.3279796 2.8233778 -4.6561403 8.495357 -4.6750684 0.12794468 0.5424855 -0.46114752 1.4128273 -3.039441 4.053735 1.8648903 3.2429519 -3.1207402 -3.4628913 1.3577074 -9.30805 -7.997973 0.34224698 6.1976967 4.2845793 -3.124818 -7.296803 -2.7789419 5.62537 -7.7252545 1.9209312 0.36239424 -2.868362 4.9086432 -5.428073 -0.44950357 -1.8434478 5.6417055 6.347643 3.033998 1.5689163 -3.7265437 -3.4416595 7.221433 -10.017589 7.858207 1.1035111 -4.0819244 6.2888 3.2576418 -1.1558979 -7.8522673 1.01245 10.184151 3.6906297 4.7721457 1.8340435 7.761707 9.15526 -4.2339745 -0.34401238 -1.7309201 3.9468055 3.4131706 -3.4576762 -5.72827 4.4719257 -6.5059266 -1.1111965 -1.8597579 -1.7138649 -10.561454 3.1339006 3.4184325 -3.006451 5.4293094 3.7291918 6.152417 -6.256922 -3.9024184 5.223965 -3.4950953 -2.2121413 -5.882797 0.017693222 7.7758923 3.2528274 -6.3594246 -4.2358923 0.47528768 5.363677 1.5511107 -0.15346554 -2.0061135 -4.196192 0.2464906 4.9119654 0.38035646 4.2735834 -2.2917666 3.1883261 -6.8873153 -2.1468568 3.689473 -3.9168208 -7.7536497 2.0805857 3.276173 0.6939332 7.5457625 4.839059 3.2091181 -3.2420945 3.725335 1.4583693 6.3733783 -1.0892773 1.3726351 2.7519166 1.2719166 -1.7722664 3.9604359 6.745698 0.37697148 3.6285658 3.389256 -2.2612443 3.9770758 3.956687 1.5971199 3.3086321 -1.2459402 -5.3655877 2.9984903 1.2182403 0.7839243 -2.0492902 -0.7249806 0.24759936 2.6213627 -4.987884 -3.0596967 1.8971108 -2.7821143 -5.800293 -1.2163825 0.41872424 0.50213945 1.2366352 -0.55343324 1.5414166 5.3211365 -4.6367884 0.73215026 0.7978471 4.1329575 -1.7089058 -0.8765987 -8.149325 -4.488517 -0.11036579 -3.4750824 0.9547239 -3.6421027 -1.8905998 0.37044102 3.4727862 -1.9503655 -4.809289 3.9602754 1.1521205 -4.425053 2.7531705 0.7782644 5.672356 6.6816144 -3.9096987 0.1729133 0.24459413 -6.186085 0.12735628 -7.1042933 -0.85905844 -6.2662234 -1.372623 3.9264896 -0.927235 3.327917 -0.3135941 -0.34600604 -2.2826488 -1.7818857 6.7658954 3.99721 -1.125667 0.34458953 3.4888914 1.0219932 -6.339291 -11.242219 -3.9131272 -0.824558 3.0219393 0.4109186 -5.340707 -8.480337 -0.96996456 8.529449 3.4219506 1.1001961 -2.278203 12.121744 3.3848517 -3.0920525 -8.12738 4.184909 -2.3820305 -0.33010423 6.400176	(+)-phytocassane A is a phytocassane that is ent-podocarp-12-ene-3,11-dione carrying additional hydroxy, vinyl and methyl substituents at the 2alpha, 13 and 14 positions, respectively. It is a phytocassane, a diketone and a secondary alpha-hydroxy ketone.
54687841	-0.29926133 2.7850444 -2.1235363 -1.9379501 -1.7236617 -4.440661 -1.6154441 2.6514063 -0.46000814 1.9113549 2.0395863 -5.8512287 0.6211755 2.0051827 -0.8359737 -3.4909916 2.9193327 0.30735976 -7.2328014 1.2741902 -1.6125034 -4.9733496 -2.0703454 -3.6764116 -0.6154825 0.15763637 1.6494437 4.8332305 -2.0076091 -4.163748 -0.09745694 -4.005765 0.98791516 4.2568603 2.337561 3.3326354 -0.4477965 3.4930413 0.54813814 3.432105 -2.2400432 0.061783284 0.0674577 -3.3485644 -3.8613365 -1.4627875 0.6345719 0.17614909 -0.40974128 4.1588345 3.7498293 1.3330506 2.5471056 4.5165153 0.78637207 0.5194607 -0.84936047 -2.3812754 0.06811845 -1.1769447 0.55073315 -4.0775766 -0.54845387 3.7363005 -1.223155 0.7439898 3.9301167 2.9801683 1.3744539 2.0834196 1.8396164 -0.25654012 -2.9574802 0.33640677 0.2460902 -2.8827038 -3.5787141 4.692396 2.924157 4.2380233 -1.3037763 -3.5221343 -0.13154767 3.6812341 1.9192592 -1.8081739 0.036112443 0.58944565 4.8720465 -3.2288754 -0.32630378 1.6568557 0.8305027 0.72325164 -1.6094579 1.3034694 2.3025181 -0.11355918 -0.23986542 -0.78763723 0.99161565 -2.496088 -6.029304 -1.4257438 0.40869462 1.2908182 -0.28909147 -0.69257313 -0.64974356 1.2721542 -1.6436437 -0.6145033 -3.8946834 -1.5399995 1.8582895 0.33478838 0.7161447 0.33208758 1.8748354 4.483451 2.7848105 -0.28989226 -3.5967157 -2.1098285 1.6559741 -4.7895365 5.4766064 3.3180501 -1.0674752 3.1731093 4.6188927 -0.560348 -4.424271 2.374689 6.6436014 0.7871942 1.5060087 1.7698015 6.896086 4.3801746 -1.7271152 -1.732493 -1.6016166 3.315782 5.3881454 -4.8862753 -2.315226 3.4939797 -3.3516586 0.066882074 2.3846774 -0.7789786 -8.809732 1.2581815 -0.8996139 -0.57955045 6.789769 3.1898553 3.6120763 -3.0255392 -6.092402 1.7812101 -1.7547498 -3.559764 3.148881 -2.6823611 7.8212185 3.761805 -4.884522 -1.2586681 0.42533395 3.790309 3.7508821 0.4179629 -1.7347358 0.18033895 5.2816095 4.0285945 -1.7763739 -0.6746682 1.1725909 -1.1237563 -5.685699 -1.096824 2.9459815 -0.36743498 -2.9498188 2.119454 2.3687315 1.8946338 2.0642748 4.067232 1.2222592 0.41449124 -2.3337321 0.66423 4.535063 1.591713 1.21974 0.54898125 -3.9212935 -3.7748926 0.61451125 5.6114607 -0.58577806 -0.41982377 1.477015 -1.4581163 2.2753224 1.96473 0.35967788 1.3582779 1.9540602 -3.7613182 2.4590974 0.10469791 -1.9150062 -2.1436148 2.0392356 -0.740893 -0.5776655 -0.13717471 -3.6747758 4.218959 -6.355891 -0.67137825 -0.25845057 0.015965067 -2.0160995 -0.71855265 2.7824252 1.2953701 -0.53585607 -2.1031523 0.6011407 1.0009128 3.8430216 -0.9257971 -1.9890039 -2.2088995 -1.3092831 -1.8208975 -3.110691 0.714661 1.6842357 -3.272816 1.4388268 0.24047032 -2.5064394 -1.0784427 5.8256173 2.5614111 -2.9515264 1.6100657 0.05029811 0.025552481 4.003408 -2.741902 -0.7549162 -2.797224 1.2532253 -5.738564 -1.0645314 -0.6851205 -0.98990977 1.1996821 2.098061 -0.46781605 2.7731302 -0.32302907 0.16652717 -1.1146497 2.6087866 3.7543635 2.3425462 1.7605548 -0.299995 0.96578157 0.053872406 -0.9455433 -5.883444 -0.044665493 0.17194206 1.6863034 4.4866204 -1.8100023 -0.9275778 -0.3504121 5.4022207 0.011499897 3.5919974 -0.751955 5.6065598 -1.3099847 0.704163 -5.917446 3.1773033 -1.6305029 1.5947189 5.1007094	Carlosic acid is a tetronic acid derivative that is furan-2(5H)-one which is substituted at positions 3, 4, and 5 by butanoyl, hydroxy, and carboxymethyl groups, respectively (the S enantiomer). It has a role as an Aspergillus metabolite and a Penicillium metabolite. It is a butenolide, a carboxylic acid, an enol, a ketone and a tetronic acid derivative.
6857398	-0.5782194 4.7447424 0.9415761 -3.061242 -4.3049526 -7.197528 -2.461165 0.7500927 -1.3604578 0.20929717 3.899319 -5.170686 -1.2660003 1.5499403 -0.89571774 -0.37036753 -2.2401235 -1.5184941 -7.313451 2.6585002 -5.9646297 -5.3335633 -1.8779757 -4.005246 -3.1805692 2.3548796 1.8229166 2.942611 -1.241971 -4.7076316 0.6913497 -4.1263976 -1.223632 3.2341876 3.9925444 3.2713013 -1.250715 2.1284602 -2.3872309 4.5499854 -3.1247823 -0.80085206 -1.7446961 -1.2072618 -2.182906 1.4044474 0.46077 1.7916269 -2.1234467 3.44538 4.956183 1.2171527 0.93321073 2.0128207 2.9385219 0.99515295 2.8932335 2.4580526 -1.2937775 -1.3972859 -0.22760582 -4.244114 3.175899 3.4508548 -1.3099219 0.3319788 3.7178621 0.7092393 -1.916559 0.13164702 1.6205065 4.8117175 -3.499776 -0.90168643 -3.2215624 -0.6211184 -3.4071617 0.07995739 0.483577 3.4707887 -2.8139217 -2.9674518 -0.3766001 1.5000299 1.7944325 -4.426098 1.7197063 2.9201858 3.9178686 0.860015 -1.2889808 -3.2042456 -0.9183652 1.2147547 0.24273026 4.046331 0.4704405 1.0806452 -3.0749526 0.72955316 3.2467015 -0.6557356 -2.9991279 -3.4531949 0.825098 -3.1530733 -3.652878 3.2923033 -0.77277106 0.12098923 -0.9450316 -4.4954715 -2.6876287 0.018212534 2.6825788 -0.94384575 -1.3807644 2.0305805 2.5342252 2.386228 1.6299051 1.1585307 -4.152761 0.0023377985 0.9324468 -2.3836339 3.9312277 6.151568 -2.206848 -0.10020845 3.1747875 1.9225612 -4.146651 1.2222953 4.4423523 -1.2884287 -1.006839 -0.99511254 6.378731 -0.57604396 -1.8053976 -0.9747321 -0.8971186 3.6490219 4.8200827 -5.579188 0.13102618 1.174589 0.31030387 -0.12529634 -0.15880334 -0.027859643 -6.235713 1.2575474 2.4340181 0.62754697 3.4179218 2.3187013 2.6207576 -1.6212112 -3.0646415 1.0148685 -0.3019027 -3.3757463 1.3098301 -1.0459589 5.5205216 -0.13224605 -0.9353776 1.5245115 -1.2035055 4.6659403 1.1026483 -1.1163986 -2.3998861 0.18388145 5.350093 5.415458 -2.1301737 -6.18137 -0.1851424 -0.6528088 -4.7471843 1.938627 1.3755665 -0.4924966 -1.1932886 0.5167775 2.8685036 2.9845564 2.4003768 4.169263 1.3609939 -1.7440808 0.4297681 1.1232114 2.3425765 1.3911538 -0.4999244 -1.7135571 -0.6501619 2.3556337 1.9962075 1.9410586 2.1736927 -0.38378808 0.5653631 0.37341458 2.947716 0.52350676 4.003988 -1.7935302 -0.9623185 2.4017165 0.0028858185 2.52947 -2.6527183 0.24005605 2.2159698 -0.72197545 -0.83470464 0.13535312 -0.075976685 1.8980013 -4.565989 -0.90764165 -1.2849725 1.9438595 -3.5712008 3.4365368 0.3158074 3.094521 -1.5350788 0.0824766 3.8290277 -3.6251252 0.9825476 -0.758833 -2.1767647 -1.9451503 -0.261316 0.49321315 0.8996077 -1.0105681 5.007713 0.13675894 -2.0662692 -0.23438135 -1.9168948 1.1052245 3.7354681 1.9049249 -0.45521078 4.3643465 -0.6556347 -0.453865 1.9722941 -1.2747127 0.18271236 2.2904496 2.1255138 -2.0833745 -0.5982902 -0.2314503 -0.30129135 2.1267333 2.361906 0.63136005 4.2306595 -3.2497778 2.097128 -1.2848374 -2.2395074 1.1392531 5.6619554 3.3014064 0.77362394 -1.879282 -0.83246005 -0.16945145 -0.8026195 0.4591312 -0.28513503 2.1830273 5.9043026 -0.5904701 -2.3038998 1.1714215 3.2396584 1.548285 4.286627 0.018104069 4.935202 -6.5269356 -2.2562695 -5.1728983 -3.4906704 0.53081405 3.5216427 1.2744535	D-fuconate is the conjugate base of D-fuconic acid; major species at pH 7.3. It is a conjugate base of a D-fuconic acid.
11360765	-1.4295672 4.4951773 2.406809 -3.2962155 0.9403168 -13.274853 -1.9762473 1.7416322 3.267835 2.5416715 4.208412 -8.372115 -2.557247 7.037367 5.2105246 -2.0240107 5.24454 -2.682387 -17.480162 6.8877025 -4.305496 -10.587278 -2.967519 -8.085677 -2.5432858 1.832838 1.2616161 7.2219257 -1.6471636 -4.586114 0.7495357 -3.090475 3.1034515 6.865399 7.778474 2.8540535 -2.047466 7.3601933 1.6063188 1.0673136 -6.874467 0.19661734 -1.2069552 -3.7142777 -1.8241782 -0.1386023 2.7449412 1.8817267 1.1277369 13.68571 6.4463997 -0.30406407 5.8909535 3.1553452 5.3747354 0.7199669 -4.6045203 1.0797657 -2.1697 -1.9583963 -1.0340337 -6.696097 -0.06948366 4.659071 -1.6010537 -1.4328595 2.1243904 1.6652255 -1.2491937 -0.6526086 2.7732172 1.8516755 -4.987656 2.9674082 -1.680541 -5.1984687 -10.140463 10.109379 3.4815373 4.318911 -2.910252 -5.8090167 -2.9193852 2.6545782 3.3194978 -1.7455933 3.578001 0.3744935 9.418132 -4.1114473 -0.600794 -1.6381459 -0.04954858 1.2783189 1.2303085 -0.92507446 4.9200525 2.3568106 -2.0536695 -0.714635 5.022067 -3.441779 -10.163683 -1.2635522 4.131959 3.3148699 -0.52507806 -0.91582507 2.1308746 1.9571372 -5.1597953 1.8559718 -0.6620687 -1.374337 9.276802 -5.858102 -0.9053498 2.2283516 5.807976 7.9305935 8.064803 1.4390283 -8.036725 -3.0175512 5.784057 -13.071385 9.73619 7.747932 -6.834462 5.0047307 2.9075255 0.9432767 -9.9928255 6.384808 15.007132 5.0323877 2.1211452 -2.4317222 11.575235 9.313573 -6.8270216 -0.638901 -0.023040354 4.3204136 15.539344 -9.311123 -5.1147575 7.4683123 -8.814296 3.0502703 8.11081 0.5499747 -12.601212 2.8847697 -2.8677206 4.9012113 12.110452 5.9489794 10.040358 -6.1396894 -11.318369 0.9504343 -4.432376 -3.5720916 7.6186123 -2.9333715 17.705156 6.2975807 -5.965408 -1.2091689 3.5171647 7.402965 6.7191906 -1.5651255 -0.6473677 0.6772496 9.111826 7.0527415 -4.9424925 -1.0900149 -1.6610383 -0.34331653 -9.716852 -1.0355448 4.3785963 -2.5348501 -1.7966233 -1.7151437 0.66496253 2.9111085 5.412496 4.507654 1.1095324 3.2404952 -3.9819734 3.0705762 3.2684686 0.38994285 0.73567003 -0.2920187 0.48814875 -4.487092 4.3840027 7.2910585 0.57590556 -2.3712947 -2.043283 -0.2132205 2.0745544 5.5980954 -0.30160725 1.623376 -2.5756795 -3.5622215 0.52206266 3.0177953 -3.0346937 1.090332 3.630363 -4.934682 -0.31453735 -1.8637985 -4.1317983 4.7289615 -7.9778914 -4.204597 -1.8958473 0.27593052 1.1323284 -0.49021426 2.944554 5.295715 0.80060726 -1.6221607 -2.5753076 0.88329023 5.8603816 0.34955737 -5.950514 -3.6865315 -1.5203937 -2.940256 -1.798784 -0.5505434 5.482454 0.13562211 1.8872604 -3.019569 -2.5151837 1.3983042 3.4448242 5.0651903 -2.4801447 2.8472471 1.5066743 2.401014 2.0429564 -9.377828 -3.1297493 -2.2844334 -2.5159318 -6.8304815 -1.2035377 0.6583518 -1.5395125 -1.0485239 3.2169425 1.3706056 5.381226 0.9963808 1.3414444 -1.9015144 1.2454424 6.5949264 9.949017 6.320383 0.73620987 -0.9754164 4.653996 1.2708384 -4.0505652 -3.800366 -1.7286834 1.6165268 8.611035 -5.0150385 0.17038327 -2.6402566 9.318605 2.548561 4.0461407 -0.91563004 11.084933 -1.7514977 3.236693 -9.702601 1.8347529 -3.4123268 5.2626796 4.503128	1-[(pentanoyl)-phloroglucinyl]-beta-D-glucopyranoside is a beta-D-glucoside compound having a (pentanoyl)-phloroglucinyl moiety at the anomeric position. Isolated from the whole plant of Indigofera heterantha, it exhibits lipoxygenase inhibitory activity. It has a role as a metabolite and a lipoxygenase inhibitor. It is a beta-D-glucoside, an aromatic ketone and a member of catechols. It derives from a phloroglucinol.
42608342	1.4696754 5.3570876 1.2979798 -5.328553 -0.26157913 -4.917572 -3.8982184 2.6550622 -5.1125555 2.9639382 5.636632 -6.4160213 0.46665218 0.1019139 -0.63406026 -2.1234353 -0.36163464 2.5678873 -9.785857 1.3725271 -3.999273 -3.2556152 -0.6605838 -7.4853506 -2.7955132 4.6984215 0.85183585 5.979726 -3.5791192 -4.278691 1.736402 -3.7332013 -1.4023781 3.8976147 6.9969244 4.0813417 -3.2503161 7.348362 -2.0420668 3.7759478 -1.1794858 -5.8715267 -0.92690563 -1.4134561 -6.469851 0.9066553 -1.6802706 2.7369642 -1.3392408 4.9815354 4.574636 2.7994413 3.5387027 2.8175874 2.157578 -3.8101423 1.3875147 0.47873294 -0.10836302 -4.202466 -1.4464309 -7.68717 2.5137696 8.805138 2.50344 0.6862478 1.5101241 -0.09558301 0.8199163 -2.3618052 0.8339702 0.38502452 -3.6873724 2.2660677 -2.0067537 1.4385228 -1.5706203 4.9416456 1.0471108 2.0071301 -5.1062975 -0.45729285 1.1634552 5.6283636 1.6978209 -1.291557 2.2319627 1.4350321 8.86328 -3.726491 1.4636557 1.7043387 2.7774067 -1.4795816 0.53619474 1.2929215 -0.12816909 1.1075159 1.5715834 4.003034 4.6597 2.4844277 -3.4535158 -1.5464957 -3.6550648 2.249183 0.084241 3.4104733 1.9598378 4.101548 -3.7024662 0.9783901 -6.2245727 -2.352615 1.7144963 -0.9325452 -3.1879356 3.6232102 4.658666 6.7758913 7.4896216 2.4849486 -4.1570187 1.0420549 2.9713683 -9.556309 5.400022 8.35501 -1.3841151 3.3392131 7.4857383 -3.1869676 -2.6769667 2.3171577 5.8075104 -2.8077881 1.706634 1.1785586 9.530433 -0.13591439 -3.7318063 0.8460814 1.7284168 3.8198621 8.0186405 -10.31691 -3.4426465 7.2194166 -5.7346377 0.693964 1.7247866 -0.6982629 -6.332566 2.8010788 -2.6769588 2.2509499 3.3104305 7.314303 9.111156 -1.4054945 -5.75295 2.2212057 -2.5917478 -5.059776 5.355367 0.6385293 5.2066984 4.8215585 -1.8081872 4.36364 1.0481315 7.345903 -0.6680538 -0.21917082 -2.533212 0.2733696 10.209187 4.1699247 -7.289193 -8.809285 -0.33629733 0.5997578 -4.980931 0.37456328 5.6086764 2.9797366 -0.77908665 -0.9635354 4.6193113 5.382182 2.283316 8.512306 -1.2407749 -1.5120475 0.7097571 2.5583193 1.8806186 3.4121954 3.412424 0.33255753 -1.6401167 -0.11735138 2.5214505 1.3610911 3.190462 -3.7961154 -0.407225 -1.6331085 1.6369851 -0.35373062 -1.1010982 0.09035731 2.9269385 -4.8887153 -0.3819033 0.27571315 -2.5252535 -0.94364977 5.626424 -3.0189064 -2.385595 3.4818778 -2.2010818 3.8751204 -11.810766 1.6820823 -5.2053227 -0.0757834 -4.1782956 5.4068055 0.6923009 1.9017816 -2.2775915 -2.7861457 1.8706926 -1.3990107 6.488008 -0.42327005 -4.351528 -1.9888834 -1.4331478 -2.398763 2.8781874 -2.2632766 3.7072828 3.214271 -1.2486085 -2.1405394 -3.0239372 5.707942 4.530252 0.6263783 -0.49474815 2.9012022 2.2172015 -3.1752217 4.609746 -4.082778 -4.5438323 -1.4468793 1.4358131 -3.7355428 -0.95645136 -2.544049 4.274746 0.90488386 3.5894907 -2.5472124 5.5279074 -2.4341607 -2.6752205 -2.4879382 -1.2693 0.23173651 2.205362 8.364016 -1.2453957 -1.4802337 5.1006417 -2.4295194 -3.4735715 0.38980058 -1.6469446 0.5617621 7.2721577 2.2237105 -0.22012419 -0.34906736 5.1381745 4.2289605 4.876854 1.0545427 4.951996 -2.5906048 1.5515149 -5.1687813 1.5605063 0.7318157 2.0095694 2.3689344	Tetradecasphingosine is a sphingoid that is the C14-analogue of sphingosine. It is a sphingoid and an aminodiol. It is a conjugate base of a tetradecasphingosine(1+).
24598	5.3393607 8.810392 2.890457 -3.1215224 -0.062470496 -7.6676564 -5.5858645 3.7385068 1.4783834 4.7616243 10.205316 -3.7508178 -0.47200546 -0.71482575 0.56893337 -2.173195 -5.1074066 -0.61744153 -3.3833334 2.8728156 -6.381806 -6.134106 -3.3971832 -2.7044032 -6.2857537 -1.080583 -0.97781825 0.4552713 -2.6273613 -3.12615 -4.3505583 -4.0796795 0.6634619 0.45623004 1.7991284 4.4754143 -2.0312455 5.864837 0.02751674 4.2421484 -4.64299 -5.972257 -0.5953752 2.862393 0.8147869 5.164425 5.402548 -2.9660108 -6.934467 -2.6283145 8.166424 -3.3003433 3.2361567 4.8703456 3.4204435 -2.4993587 2.9889128 0.2418817 -5.5976996 1.8934886 4.556987 -0.35955366 -0.034259148 -3.383689 2.9549272 2.9260023 5.41697 3.5191627 0.11646403 -1.5829225 1.3601379 -5.7541156 1.5490963 1.3789384 -2.1227088 -6.009101 0.29573166 0.44701958 8.844586 -3.2719362 -2.5614035 -8.444216 -4.8763814 -0.7281587 2.4583323 -5.450999 -1.7795858 4.354653 0.7518015 5.048408 0.04008843 2.137893 -0.86172247 0.87660074 -4.469867 1.9858315 6.2927613 -5.2269435 -0.8809114 1.0371844 0.13079531 3.0960014 -1.4240979 -1.6639532 -5.3125725 -1.3334885 0.6926879 -3.8104444 6.506741 -1.5034151 -8.49518 -0.528092 1.6762035 2.208272 2.388986 0.4810968 -8.93135 -3.5568762 1.0458516 2.1798348 7.022625 -1.5153292 -5.882008 -8.570213 4.305839 -1.1108545 4.002954 3.7942042 -0.82152945 0.11525276 -5.3204355 -6.8990293 -2.8949728 3.161765 -2.744758 2.982062 6.0364842 -8.523097 5.546438 -0.23228441 5.6650944 -0.7810771 -1.3975248 3.6003857 6.6167097 0.33345217 1.0324447 11.20025 2.1285512 -0.8731376 1.1185092 -1.4530597 -0.42194617 -6.288045 3.3643904 2.1163301 3.15663 0.42408317 -1.3117036 4.83653 -4.1281705 1.6355914 -5.2603173 1.6552532 1.4916881 -4.4164553 4.544573 4.499489 -7.452179 -4.181011 5.7112355 3.588276 2.372855 -5.878399 5.480427 -0.1420953 11.051684 5.994512 -0.38805825 1.02204 -1.0104156 0.54611415 -5.1808686 -2.7812312 -3.0990267 2.4682043 -4.5794325 3.6546001 2.6194332 0.03585498 3.3140945 7.564017 -2.3711302 -0.8205258 -11.620234 0.0017019063 2.7880173 -1.4198031 -1.9038545 -0.42827934 -8.041172 -3.3074725 5.3371496 5.7539697 0.5610758 -2.2127273 3.182008 -1.0794204 2.8194716 5.903276 -4.6990294 2.5388393 -1.8764669 4.0113482 0.8194568 -5.581534 0.3664973 -1.8034406 -2.002464 0.27842513 1.0295206 -0.96726114 -2.4497168 -1.1297008 -0.32701164 -4.9324117 11.537451 -7.0622635 2.1619136 -5.7439017 -0.79874617 5.4317646 2.3535287 4.1436706 3.680865 0.5307259 -4.30061 2.7281973 2.9316823 1.873905 5.3611536 -4.989261 -4.4414344 1.5228064 3.3755534 -0.27120286 7.268814 2.6364622 -4.112504 4.003716 -0.97051746 5.948777 6.524202 -3.586986 -6.7768927 -4.7478566 3.8109033 -6.904663 2.3298566 -6.6625304 5.5263233 -1.0920252 3.2471056 1.1511856 -1.4384539 -2.6266837 -0.5106402 3.5173612 5.497673 3.8643124 3.3446298 2.7898037 7.6240587 7.422804 8.872235 -2.2179203 8.651475 -2.9630167 1.5584235 -0.38880202 -4.320636 -2.4009206 -4.9224343 0.3305031 6.09131 -3.0958169 0.2916494 -1.160678 0.2009939 1.497096 10.894413 3.1706254 1.4383367 -5.5778055 7.4408407 0.0817408 -1.5879749 -0.01489342 4.2252088 -0.22071461	Chromium trinitrate is an inorganic nitrate salt consisting of chromium and nitrate in which the ratio of chromium (in the +3 oxidation state) to nitrate is 1:3 It is an inorganic nitrate salt and a chromium coordination entity. It contains a chromium(3+).
91826565	9.444031 20.2494 7.03046 -11.481518 7.1116676 -25.883026 -5.1201854 18.21836 2.6061087 14.192622 18.837069 -18.39307 -1.4356117 5.480124 4.234885 -12.427503 3.114595 0.95021254 -33.134125 11.210578 -24.741892 -19.392488 -18.055197 -21.984905 -17.705763 10.751533 4.268873 20.247194 -10.897948 -17.24903 -0.25095758 -4.7054367 1.0249825 18.171003 21.776957 10.4871 0.65465873 24.029549 -2.0638795 8.884199 -14.422344 -5.2269044 -3.8038614 -8.797808 -21.053608 0.84977114 6.8156934 1.3869245 -3.744881 10.589541 25.243645 0.020225942 15.139519 12.539564 20.084633 -9.01531 4.474259 -3.114049 -8.590756 -12.659554 3.9579556 -17.013876 9.761739 18.963696 0.49605027 0.14892301 7.392056 1.149413 5.948242 1.2023154 -0.7080543 5.9557924 -21.418564 9.363544 -3.2612953 2.0737438 -18.339108 9.404231 6.0951877 6.53769 -11.570909 -10.579708 -1.6194713 10.949942 3.5119288 -3.4842844 14.455584 9.705969 21.384659 -10.562052 -2.602297 2.58065 7.4561653 2.122721 -7.472399 1.2182502 15.036296 -1.1309388 7.6985855 7.3010445 11.525958 10.893156 -12.093869 -1.0873872 -6.826435 -0.9747655 0.954767 -1.2876468 8.104109 25.670328 -20.383696 -2.6319866 -14.949764 -2.7311287 16.04464 -0.81020266 -2.7763298 1.961544 17.078758 16.981785 24.06154 -0.50796 -28.136003 -0.77780014 12.537534 -28.65814 31.291595 20.329674 -0.61490834 21.421177 18.747297 -3.4902637 -19.089357 19.965101 26.136427 0.70393586 10.284853 1.5811641 31.808796 13.397774 -4.421792 -5.5440316 3.4979665 18.089483 30.683176 -28.41992 -6.51851 29.961885 -24.229883 3.320166 15.1560135 1.1542032 -25.039278 3.0038617 -7.314782 5.2785196 19.839434 24.198889 27.3091 -9.944727 -16.587877 3.587972 -22.499176 -14.84127 11.446299 -11.518066 28.744663 15.728722 -20.486443 1.9965314 8.132469 16.55426 9.2428665 -5.979765 -0.49769962 -8.345296 28.830282 13.161368 -5.6721754 -13.737758 2.5697477 0.69224185 -8.688376 -1.9556425 14.623238 2.784187 -3.7804458 -2.0834994 6.417957 4.933596 14.824885 18.911057 0.044912443 -3.590208 -7.9476113 4.1186237 2.891087 -0.24626309 -0.6108123 -0.95024043 -12.400368 -10.933582 12.565423 19.439205 2.5364032 -0.095699444 4.0656505 -2.0672054 13.387389 14.096281 0.18803093 1.112802 1.7037871 -0.2601155 -1.3235438 10.589849 -7.799487 6.684315 16.501343 -1.7299488 -4.5065746 -6.1505885 -11.186179 8.888691 -25.29076 -9.826161 -6.3557897 -0.051935956 -2.8610039 2.2911794 -1.5985738 14.214726 -8.703158 -8.591135 3.259177 2.1872528 22.851048 -4.6348877 -2.8537645 -3.474477 6.660195 -1.1326643 1.0624614 -8.106489 13.921637 0.6248241 4.4122787 -7.467889 -5.652749 1.7342404 16.018822 6.7045145 5.2924485 0.849663 -2.3992984 6.8384995 6.668955 -21.985903 -7.341573 -4.8981547 -0.02093041 -9.588165 -2.9898028 -5.1244755 10.107449 -3.348799 5.44378 0.67930186 13.383241 -7.433248 -1.9499288 2.978618 14.462635 0.58905643 22.632797 8.328799 -1.580482 -14.708652 4.015724 0.8066073 0.005410619 -8.182188 -10.474537 -0.20784944 17.788563 -6.60379 0.0397558 -7.7445135 10.270575 -2.2390933 21.234287 2.6772175 17.148409 -7.46416 4.363697 -21.157545 -1.1241962 8.376645 7.584795 9.941453	(2S)-2-methyltetradecanoyl-CoA(4-) is a (2S)-2-methylacyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2S)-2-methyltetradecanoyl-CoA; major species at pH 7.3. It is a (2S)-2-methylacyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2S)-2-methyltetradecanoyl-CoA.
6950105	-0.525051 1.4780344 0.24949697 -3.2178946 0.12487456 -4.5236883 -2.1435478 2.4546099 -1.4436203 1.55921 3.2283478 -3.86932 1.3605361 3.6251104 2.2465277 -1.4285091 2.1032455 0.72965014 -4.7939844 1.9277436 -3.500114 -3.7184958 -0.6321247 -4.954556 1.0434585 0.85558164 1.2149124 4.6101494 -2.1687195 -2.191394 -1.9140253 -2.4320805 1.8442177 2.6122653 0.42374295 2.088727 0.76606387 2.578715 0.20614146 1.7746587 -2.1630962 -0.5614466 1.468639 -2.787345 -1.485136 -0.24230933 3.634341 -1.4253908 -0.25339106 3.6695735 3.674824 0.848469 2.0027575 3.0689738 -0.51735973 0.817282 -2.1775026 -2.5689876 -1.3999777 -0.38509017 -1.1864245 -1.9708494 -0.73506886 1.3055053 -0.05324851 -0.3681529 0.640034 7.265061e-05 0.50680524 1.4031535 2.2836363 0.7737548 -1.4897246 0.11561297 -2.5095012 -2.902335 -2.8490098 3.1714954 2.8213985 3.1631522 0.41529197 -3.4910128 -0.3709627 -0.6052205 0.5855874 -0.68964165 -0.32572913 0.61308354 3.4176998 -1.1823748 -0.7042014 -1.0314162 -0.22506168 0.43490967 0.34302703 0.9325287 1.0580329 0.1359841 -3.3289766 -0.07517959 1.2424648 -2.7134368 -4.037407 -2.1332872 0.79070836 0.7960814 -0.40741217 -2.6661353 1.4731711 -0.116238564 -2.4541438 -1.3256254 -2.9405825 -0.24773195 3.3027437 -2.109404 2.7003524 -1.1929018 0.9391194 3.656519 3.0493808 -0.35937712 -3.7557132 -1.6018726 3.2927203 -3.88999 2.205806 3.9296944 -0.84382445 0.7657128 2.6064293 -0.11240238 -4.0446687 -0.6282451 4.5741763 2.898118 -0.8870588 -1.9385724 5.214847 2.3782678 -2.151608 -0.30799365 -0.21248394 3.2140741 5.665918 -5.4602284 -0.8295904 1.1373019 -3.4207568 1.8675724 4.1841354 -1.649904 -7.3094025 0.36010396 -2.0190687 1.5954585 4.009058 1.7458994 1.0809289 -3.0494652 -3.6267447 1.045528 -0.53389704 -3.1148841 3.8922155 -2.8990846 5.577434 2.2583427 -1.905316 -0.8468787 -0.028881013 1.3058424 3.1354449 -0.12269756 0.9216336 -1.328234 3.4497983 0.87332314 -2.7928557 -0.55045694 4.5215726 -1.410877 -5.082044 -0.7174803 2.89565 -0.83440864 -3.2716663 1.9357493 -0.47334218 2.4237912 4.5619426 1.8631635 0.0920894 -0.36972758 -4.630551 0.5351109 2.2337825 0.6278508 -0.09977223 -1.7438576 -1.7415979 -4.259391 1.8176469 2.687449 -1.437299 -1.236538 0.2261501 -0.030954607 3.1529744 1.8679333 -1.2384859 2.7709188 0.43172908 -1.3576396 2.529749 -0.93952435 -3.2198172 0.3317001 0.9791787 -1.59378 1.1297389 -2.9411812 -3.7851396 0.9662818 -5.262995 -0.5565864 3.1258156 -0.10868716 -1.3706304 -2.537956 1.459263 3.7394106 -0.47245696 -1.9188561 -1.0199878 0.53969944 1.0420651 -0.10370888 0.42577562 -0.50827754 1.4019731 -2.037888 -2.0531163 -0.55733514 2.007786 -2.0390801 1.0559697 0.6183664 -1.4701682 1.2587948 2.5953207 3.4040039 0.06833044 0.942255 -1.9161283 -0.46338597 2.5565777 -3.7025988 -0.11803648 -3.482017 1.167175 -3.4691372 -2.0651853 1.1677634 -3.0835197 0.75291926 0.09863531 -0.021383017 1.8895094 1.3843148 0.17551762 -0.11924173 2.03554 5.8702235 4.265969 -0.799587 2.2858498 2.0259466 -0.14707205 -0.46682382 -4.3471494 -3.1736324 -2.442367 1.0414732 4.194538 -2.3554332 2.3096676 -0.6430181 3.940762 0.39099914 3.3771076 1.0384653 3.4102082 -0.814843 0.52210283 -2.8852348 1.5824957 -1.3681835 2.89247 2.3138144	3-(3,4-dihydroxyphenyl)propanoate is a monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)propanoic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 3-(3,4-dihydroxyphenyl)propanoic acid.
70679083	5.356799 10.5308 3.5007246 -16.158052 7.1196733 -15.181103 -4.151184 13.032091 -10.703938 6.6777883 14.291346 -22.251667 0.7730905 -0.7228278 -3.2597442 -9.572241 -7.8339252 7.7979617 -24.850267 1.4454246 -16.74811 -13.646691 -3.4926178 -26.888905 -10.380269 18.310978 1.8263456 20.071531 -13.020139 -15.078244 2.6865811 -11.817823 -4.045871 13.634016 17.051378 15.253517 -11.141155 31.33713 -8.28775 15.967842 -7.2244477 -18.673658 -4.683718 -6.070323 -24.518448 0.65921074 -1.5468255 5.677857 -0.98091984 12.939703 18.363588 5.606855 13.969321 9.59125 14.961951 -16.090267 6.1520476 -1.0007558 -1.6943667 -9.730421 -3.5744712 -25.64215 9.45125 27.065157 10.397331 3.1745005 2.1337495 -3.2744055 4.927589 -5.664794 -1.3849645 0.7918625 -13.048863 13.284653 -4.9701524 3.226325 -7.8181944 10.990855 3.724513 7.7605987 -16.117798 -4.002826 0.17889486 13.869948 4.736355 -4.881793 12.784251 9.137669 29.326227 -9.113509 1.0383797 10.39242 11.94992 -4.116435 -0.25539106 3.4156792 4.9230895 0.88846403 9.279003 18.594877 13.689373 12.117603 -9.919426 -3.4328911 -18.423254 6.5528026 -0.08100118 3.6881182 8.766379 22.421684 -14.776213 6.134199 -20.456995 -2.4891286 8.560802 0.6950675 -3.83871 8.88884 13.360068 21.2992 26.056421 9.383402 -20.857508 1.42253 7.619618 -36.187252 20.617521 29.078983 1.1577467 14.100542 26.687506 -13.415304 -11.960109 10.33219 15.677096 -5.104865 9.438979 5.048856 32.89994 -3.0133746 -15.731294 1.8665835 1.6737088 12.417429 27.692595 -33.79311 -7.437681 24.966549 -19.016539 2.0428975 8.600825 -0.86954904 -20.507757 7.7109065 -10.349705 8.644107 12.044688 24.261421 31.888943 -1.7078061 -18.856544 7.4029307 -15.027383 -18.16762 17.772455 1.3012255 15.0161705 18.855873 -9.662786 15.655056 9.85183 25.446926 -1.2895712 0.9956115 -6.634663 -4.129835 35.715637 15.448364 -27.557093 -33.735672 3.1162794 3.7728784 -12.168135 -0.23339006 16.845572 9.977134 -5.8398104 3.0584123 12.385195 21.0956 9.969344 30.016926 -6.6138716 -5.2676244 -0.8003104 2.4423826 0.8116499 15.202849 8.625191 2.3167012 -15.508539 -2.2793722 8.336924 7.694157 7.987497 -13.884614 1.5636764 0.6679631 4.442294 3.2688613 -5.5130677 -4.913881 6.632823 -16.130844 -4.581022 2.472465 -15.042454 2.048809 21.209879 -8.285461 -7.9095683 10.768346 -9.778111 7.664489 -37.879723 -0.03773284 -12.49815 1.0270804 -13.573489 18.553648 1.8183048 7.555333 -13.503024 -9.9868355 6.4854383 -2.2641609 23.225185 0.3461924 -10.83143 1.6381539 -2.0358908 -4.389448 9.086815 -8.209624 13.083655 7.850309 2.2920463 -5.796849 -7.774575 14.69935 11.444171 2.6915488 0.8697553 8.081363 0.70926404 -5.3322206 11.389129 -16.091614 -13.38354 -6.617882 6.475776 -11.85883 -1.9869609 -10.376802 16.083395 1.0127023 3.517052 -12.43632 17.724756 -8.774845 -9.641349 -7.9641385 2.1982465 2.9197173 9.463948 23.236217 -7.360402 -11.079748 13.921666 -8.967375 -8.597286 -4.345014 -8.801772 -1.6634649 22.069252 6.474372 2.851843 -0.06408687 13.777104 9.920812 20.081018 6.9518023 15.19279 -7.487923 7.175014 -19.77173 4.1643453 3.9814065 10.869625 12.659475	N-(2-hydroxyhexacosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
3009552	-1.5066127 2.7504785 -4.3936205 -2.5429876 -1.6895415 -6.0225058 -5.8420925 1.3631579 -1.2611908 3.750966 7.706028 -8.240761 2.2808983 14.781751 9.343862 -1.8191471 6.3927064 -0.43709525 -13.87654 2.0999231 -2.2609787 -7.5305505 -0.13692835 -4.883678 0.75174415 -1.3274434 -0.7662076 13.118637 -1.536589 -3.8339603 1.1497377 -2.6129217 5.4090104 3.9705665 3.2513795 4.8328543 0.36944643 2.993487 1.5700517 -4.4694595 1.3694354 1.6257114 1.1234045 -11.15975 1.6861048 -3.727404 7.7695184 -4.8114123 2.9602451 7.263908 6.6389327 -3.5251803 7.1433434 7.2768593 0.6228539 2.272802 -6.8920164 -5.0151114 -3.9170303 -3.884532 1.8201324 -3.6246405 -2.9297621 3.5094545 -1.6529984 -1.9124055 2.147624 1.4839091 -0.45482928 4.0353837 3.347945 -0.84390926 -3.430068 -0.1737745 -1.1910003 -4.089272 -6.580719 8.93901 9.405014 4.591576 0.68767107 -3.8948736 -1.291436 0.5908062 1.9248681 -2.1566308 -0.72774744 -6.24554 9.458611 -2.581893 -1.9501567 -3.940023 3.4589732 -1.6326386 2.8041058 3.6449354 2.235607 2.2187433 -4.1867533 -2.266716 -0.162772 -9.785635 -8.485633 -3.1391997 3.767265 3.1798174 0.4344104 -5.159482 4.046711 -0.9420328 -3.8043568 -1.3827287 -5.999871 -1.8811257 5.455149 -3.777119 2.3661525 -0.6340317 2.8131466 7.925921 4.8013663 0.5757583 -0.6148851 0.12590156 8.113079 -10.318502 6.6431913 4.2192206 -5.0945454 4.883584 4.4785767 1.2953097 -11.100784 1.3208884 10.003177 5.553087 -2.0048282 -1.2534287 6.1678467 9.591112 -5.488714 -2.0580556 -3.5358577 5.717798 8.690453 -10.54255 -2.1246173 -0.7604546 -8.890246 1.0393826 4.9201446 -4.742733 -17.73614 4.9706464 -2.6016145 0.8183572 6.372301 2.9356654 2.7744038 -7.7841496 -5.613783 1.4075856 -1.0804669 -6.3160706 8.956046 -2.3848968 8.004028 8.390326 -4.8302336 -3.620724 0.7813879 5.9523215 5.556761 -0.9625033 0.7087672 -2.8431528 5.41412 3.7592556 -4.7294884 1.3052068 4.7079444 0.073238395 -8.959473 -5.72971 5.110194 -2.761795 -9.730059 3.9695637 0.19383323 2.339717 3.8185425 1.1154879 1.3746846 -0.0029981136 -4.2787013 -1.1834788 5.4284716 -3.2937522 0.34337446 0.7177301 2.2209282 -8.518644 2.958219 3.2716362 -1.1166505 -0.43248525 -0.34907153 -4.7727323 4.902865 1.1025065 -4.8211923 8.063275 1.1319534 -4.3689246 4.56289 0.20873016 0.48409724 4.3373113 1.3129774 -4.097071 3.915036 -6.1560388 -6.4184694 0.43682465 -7.193394 -0.6599045 6.102367 -2.8846116 3.9881558 -3.3663054 5.9861526 9.267902 2.676495 -4.4011784 -0.76385415 0.26497927 -2.3933759 -1.1406331 -1.5144801 -5.9730554 -0.14637214 -4.0836906 -4.283102 -1.0494937 -0.7235385 -0.21320125 3.7625084 0.08986358 -3.933334 1.9546399 -0.38111874 6.3991 4.6763735 0.7406491 -1.9671094 -2.2565122 3.7467372 -5.4319086 0.022872718 -6.955882 -1.7053336 -7.3246665 -6.2404623 3.2205346 -8.261188 2.2785678 0.09936935 1.5393336 0.6528358 4.5312047 2.7627203 -3.889749 1.0423238 10.321841 7.3093867 -3.3477042 5.2759624 7.84002 3.5332677 -1.7276161 -12.593548 -3.203586 -8.020497 7.6757293 7.1826253 -6.133051 2.186817 1.3303616 8.552611 2.4507732 1.6354718 2.9952602 8.23204 -2.019527 1.3651978 -5.113321 3.369033 0.24763528 1.7807455 5.060282	Bauhinoxepin B is a dibenzooxepine that is dibenzo[b,f]oxepine substituted by a methoxy group at position 6, a methyl group at position 7, a prenyl group at position 2 and hydroxy groups at positions 1 and 8 respectively. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a dibenzooxepine, a polyphenol and an aromatic ether.
132472348	4.971903 10.62726 1.293814 -7.280191 -4.4413805 -7.848674 -7.2708287 2.5893478 -10.307798 7.4054193 12.739731 -6.842747 4.5375752 3.65421 2.1437829 -4.4073696 4.904573 5.4346547 -14.521498 4.2628975 -3.7893622 -4.3663383 -1.5147588 -10.2081 -7.552353 6.3521667 5.34093 13.499859 -5.6482587 -6.8737917 -0.5623168 -6.563474 -4.635772 5.598528 15.538501 8.476019 0.30328202 7.5657225 -1.7827923 6.1822324 1.8460271 -8.691704 -1.1782229 -0.31247067 -8.986918 3.7179232 -0.49172825 1.5555716 -3.832017 3.295201 9.7125635 6.2081866 7.071581 6.3655367 2.2155957 -4.918001 -1.2623285 1.6642323 1.4334394 -5.5218587 0.7635523 -9.929646 -1.0331647 11.207471 2.5273101 0.5754638 3.9938798 0.2414594 4.709701 -11.03517 6.323949 0.409849 -6.3258224 0.4874386 -2.8797452 3.5635724 -5.6465335 8.243965 4.0757794 4.4637055 -4.824483 0.19566053 3.0189843 10.80782 2.1904078 -2.7928822 -2.8501873 -0.4684207 10.821631 -7.1965466 2.2086854 2.089872 7.493679 -2.679602 -2.4112177 2.0991552 -1.5053898 1.1807593 -1.0915179 3.6252573 5.9166822 -0.3365044 -6.300853 -3.4240685 -6.656841 5.398419 -3.2765489 2.4604895 4.696496 6.275663 -6.0477486 -0.9196432 -12.632684 -5.326146 -0.55227125 1.2458316 -8.732678 7.644711 6.4675646 10.686021 14.246192 0.054635126 3.140282 2.4932818 8.869975 -18.511173 9.977066 14.109475 -6.130664 8.410337 10.798966 -6.890553 -4.7539387 1.0789868 8.166024 -6.6106305 2.640646 -0.48590678 13.141833 2.6645203 -2.1119175 0.5934788 3.5954084 6.569575 9.254105 -16.398823 -3.7984748 8.954019 -7.0131655 -2.0959518 -1.8243645 -3.1536407 -11.708722 3.3527386 -0.71131265 -0.3697393 -0.93637466 9.596866 13.621125 -2.8682573 -10.644679 8.332841 0.9900063 -6.403656 9.124007 0.8884016 2.999208 9.746683 -2.372147 5.5729785 -2.2237191 10.056573 -1.4654231 2.6243782 -2.2399125 2.7198403 12.556336 3.9769182 -6.229699 -7.0591884 2.0366974 2.4650445 -8.104767 -0.10565935 6.8982716 2.9196937 -5.4131203 -1.8189238 4.7528076 8.361261 3.9956834 12.38231 1.26034 -4.052361 3.6389763 6.7523704 7.473083 3.6794176 6.40778 1.7285169 1.1317204 3.0074131 2.234323 -0.61006546 4.3146358 -5.0337243 1.3332217 -6.274879 5.4076424 -3.5111516 -1.2485571 2.283856 7.193219 -8.53793 4.0579767 -3.8558862 0.79078984 -7.2450066 6.1109076 -3.9013274 -2.836599 8.537493 -4.848706 3.986905 -16.344421 4.580006 -8.23513 -0.33621967 -5.209828 7.3084455 4.7581973 2.7057755 -0.01873102 -4.9290833 5.304882 -3.4030716 8.354153 -4.6069245 -7.975335 -8.589821 -3.6199198 -1.8310807 2.0279827 -5.1682 2.278937 6.2666993 -4.9366646 0.21904561 -5.107396 11.063276 9.760708 2.736721 -0.31979454 3.9125974 3.423094 -6.526983 10.934281 -1.6386951 -9.23709 -5.0629177 6.112225 -5.427192 -3.7522032 -4.3121963 1.861469 4.541484 9.618153 -3.403789 8.998672 -3.3145514 -4.748856 -1.9650915 -0.50953305 2.7600958 0.19178998 13.155572 0.9444531 2.8447459 6.682833 -5.4789586 -8.614092 7.373586 -4.584223 3.3751283 9.02751 7.3777485 -0.37807018 -2.8378716 8.226673 7.7665505 6.4481664 2.6576302 5.528699 -3.0459683 1.7845504 -1.8664978 0.8620935 2.0880992 2.6870203 1.2497374	14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate is a docosanoid anion that is the conjugate base of 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid.
25201268	10.015497 20.914387 7.6876807 -13.19301 9.132332 -25.782455 -5.7420607 20.954388 0.75869 15.25398 20.103777 -19.93099 -1.118397 3.630295 3.4851744 -14.221835 2.34487 4.4412007 -35.935043 9.488878 -25.291367 -20.010094 -17.494411 -27.040174 -17.60036 15.078706 4.0502887 22.39685 -12.9844475 -18.225443 -0.13758755 -6.491054 2.0367916 19.370861 22.781565 12.261096 -1.4288614 30.9028 -2.4721482 11.554756 -15.769165 -9.416859 -3.810197 -9.294108 -24.934355 0.60888374 5.3260527 2.2668667 -4.3222976 12.203318 27.450165 1.9702554 18.108896 14.941555 21.99038 -12.440306 4.6349854 -4.0330267 -8.066276 -13.664967 3.79591 -20.802032 9.022127 22.855284 4.0135856 -0.6784247 5.742054 0.12467246 7.4353857 -0.13210154 -0.42896742 4.2697477 -21.760586 12.633023 -3.5141258 2.3889582 -17.424595 11.222659 6.4587927 5.9803143 -14.029951 -12.5349245 -0.96646947 12.7021675 4.1955 -2.1380386 15.736284 11.042407 24.854727 -13.163341 -1.4806116 6.256277 11.079736 1.3360415 -6.7348275 -0.99089825 16.045393 -1.9654062 10.794536 11.278816 14.062136 13.199255 -13.980114 -1.109976 -11.1659 2.1346333 3.4338906 -0.5135871 11.525862 28.949612 -21.60808 1.9997159 -17.632256 -3.4090266 16.398499 -0.61415225 -3.216356 2.4400156 18.902464 20.570143 29.021461 0.7306742 -31.216496 -1.1612387 14.218602 -34.61132 32.333637 23.430607 0.6649612 24.727991 22.43275 -7.368844 -19.13916 20.881569 28.618502 -0.35292554 13.093639 2.4882636 35.97683 13.026002 -6.7825994 -4.6473165 4.459353 20.078552 35.127224 -33.85141 -9.024261 35.089996 -28.135077 3.9831915 17.811275 1.4670146 -26.436312 3.6598995 -11.005102 8.246545 22.19151 28.669054 33.705544 -9.854789 -20.524565 4.4676647 -25.25007 -17.019093 16.005571 -9.991033 29.843575 19.820469 -21.339758 5.688297 10.606698 19.021366 8.767908 -6.6319146 -0.67839295 -7.7606125 33.881702 13.136059 -10.452051 -17.68905 2.8097847 1.0122213 -10.191443 -2.1476786 17.512455 4.593289 -4.5013766 -2.4186218 8.33032 8.109008 15.647887 23.271746 -1.6345106 -3.0254188 -8.832239 5.3498616 1.9675171 3.156303 2.0056727 -0.2624216 -15.794956 -11.960277 13.745405 19.952148 4.0031714 -4.082739 3.5240345 -2.2356205 12.485278 13.217189 -2.08746 1.6904988 5.1907234 -5.068587 -0.74533165 9.098506 -11.245828 5.9057093 20.20502 -3.5281653 -5.512128 -3.4690585 -13.29871 10.480771 -31.921387 -8.625173 -7.6955514 -0.8516066 -5.2185984 5.0742517 -2.6730542 14.2065935 -10.970826 -10.237102 1.8816054 2.4568148 27.985205 -3.8975966 -4.4230094 -2.0287256 6.6395483 -3.8401525 1.8741288 -9.20082 15.222509 2.5526216 6.613974 -8.545976 -6.617553 5.68375 18.219318 5.772607 4.660603 1.6546338 -1.4975849 5.666269 9.323705 -25.686234 -11.387468 -8.676814 0.19025905 -12.692287 -2.7781134 -7.4472876 12.076349 -4.6252 5.167963 -3.4218514 16.36809 -8.554034 -5.528139 2.506455 15.603922 1.6761388 21.120222 14.300008 -4.605292 -17.173512 7.342264 -0.8434983 -1.9647666 -9.05063 -12.048397 -2.6797802 20.645794 -4.5834193 1.2096412 -7.741496 12.830848 0.46983334 23.796106 3.338624 18.736912 -5.2687044 7.55958 -22.535835 2.7735221 8.307234 9.782265 12.326367	Docosanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of docosanoyl-CoA (behenoyl-CoA); major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It derives from a docosanoic acid. It is a conjugate base of a docosanoyl-CoA.
71581059	4.3834515 12.871133 -1.1402334 0.23987326 0.3902415 -15.222486 1.3184389 8.528654 12.939544 2.976734 5.416572 -6.901171 -4.648096 15.430378 2.2344074 -3.4031537 6.306438 -1.4441538 -24.055702 10.893475 -9.541561 -15.297535 -10.842134 -3.568713 -10.493029 0.8201797 -0.6442981 10.417748 -2.0433838 -9.198846 -0.24079964 -1.0534328 4.0115404 9.105515 15.933629 3.3464088 1.1458786 8.247627 -4.3803763 -2.3767443 -7.184204 5.671357 0.502258 -6.4607973 -6.7984977 0.8190644 4.186301 1.2587215 0.6918802 5.7579746 12.920411 -5.799649 8.256383 4.593134 11.04876 -4.1279774 -4.289283 -2.2233856 -9.05149 -2.1460342 3.7344239 -2.8949082 2.1069012 7.1357684 -4.8433 0.80170906 3.7243657 7.031272 4.2203755 -5.0055747 1.6826218 4.809574 -11.804935 3.4672074 0.45873028 -3.3868601 -15.077599 9.747257 5.3392453 5.681239 -6.0285687 -9.439781 1.3935949 2.4998205 -1.6729153 -2.478542 11.734142 3.4306784 9.477168 -7.369959 -3.002077 1.0543668 2.1847708 1.4364316 -7.59345 1.7985451 10.438967 0.20337948 3.25334 -2.6191666 5.0745683 -0.40304765 -13.556468 -1.4622499 7.5535197 -0.24925235 1.7593665 -5.1086497 1.5099299 9.511024 -10.183054 -1.4863063 0.067560434 -1.1807821 14.530565 -3.2362773 -0.7601261 -1.8294685 10.812308 6.0609355 11.211679 -0.49035823 -18.13792 -3.9310594 8.78459 -18.035913 18.235693 8.458572 -3.7864752 11.60341 5.475938 3.1430488 -15.585804 12.765206 22.091623 3.5718353 12.871052 1.0019728 13.071098 16.502615 0.13878343 -3.6244748 -1.8260157 6.3558598 19.996187 -5.879657 -3.5621302 18.370028 -12.206054 -0.08779959 10.424921 4.3249693 -20.665276 -1.5211325 -1.26954 3.267268 16.142519 10.494829 11.063419 -7.354868 -10.759082 2.1996615 -17.463682 -1.8720292 4.488462 -8.632537 22.113998 7.654674 -13.672958 -3.7658765 7.364289 8.975603 8.942188 -5.0547757 -2.33021 -4.32625 13.951201 8.835038 6.4505777 4.9399486 -5.69931 2.5866265 -7.495207 -1.8385211 2.9870768 -5.590182 0.3141418 -2.507346 1.8912606 -3.4889896 6.9740143 7.8190107 2.8077419 0.6533904 -4.025243 5.2472944 2.2545576 -4.204636 -4.881125 2.1384902 -4.443393 -7.356363 5.950914 12.149635 7.212841 5.615663 0.29801837 -4.320418 5.7330947 9.025469 4.4654713 0.187529 -4.9829435 2.790286 -4.109288 4.8086476 1.1052339 4.2539644 4.380338 -4.5468087 -4.4477277 -9.08771 -4.3454733 4.2796392 -6.3684387 -11.199373 -5.183913 -3.8765337 2.2282732 -4.2700324 0.92593473 6.4223075 3.0551307 1.2379727 -4.2876 -1.8706586 10.575254 -2.2392886 -4.7042294 -5.412607 0.37565508 -6.286801 -5.586499 -3.0700529 8.309211 -1.1207659 3.53577 -2.1059537 -0.9080807 -3.3497539 5.927676 5.181223 -0.40420687 3.024467 1.7878404 8.520397 0.888664 -13.58119 -4.0391498 1.1899232 -4.228093 -2.573402 -2.9096313 0.2889173 0.15749988 -4.1097293 2.560942 0.37719363 3.5705347 -0.90366244 3.253859 2.5197222 4.275563 -3.6536682 13.504688 7.403178 2.9931772 -8.498783 2.530846 3.723291 1.1836573 -8.477666 -5.4124494 2.76892 7.027035 -11.11074 -4.666599 -5.656088 8.247593 1.050919 0.5990675 -5.136043 16.170164 -5.76464 1.7983322 -11.28174 -4.408565 0.1956609 2.1214478 6.5623393	DTDP-4-dehydro-6-deoxy-alpha-D-gulose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-4-dehydro-6-deoxy-alpha-D-gulose. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-alpha-D-gulose.
46173947	-0.086856395 4.3163996 -1.366914 0.5361475 -0.57272863 -5.9576936 -1.3649998 -0.7232989 2.8837924 1.7485605 -0.78213435 -1.7978356 -3.3526156 4.0047255 0.12861252 0.9563724 3.3443065 -1.5873208 -8.333383 3.8496864 -2.1165214 -5.88386 -2.68991 -1.1424276 -3.0658128 1.5783601 0.1604527 3.0546603 0.7941135 -1.3356093 0.6816719 -0.48341763 2.256899 4.262464 6.2239337 0.17227839 -2.018409 1.9306564 -0.8692033 -0.037344776 -3.7788327 0.90444887 1.2059052 0.6099217 -1.657806 -0.2168828 0.421856 1.1062652 -1.228067 5.8244643 2.434415 -1.2572333 3.1086838 -0.26084822 3.1275325 1.5547493 -1.4578825 2.2062879 -1.4500903 -1.2175254 1.2978951 -2.2496915 -0.027020253 2.4814885 -2.302988 -0.57846296 1.1494689 3.8493648 -1.6055783 -2.2970376 0.5727652 2.9297335 -2.7578003 -0.25716823 1.2101845 -2.4242082 -4.1799717 4.695687 1.3831216 1.6062489 -2.7224607 -3.3287985 -0.958185 1.7081056 1.1433938 -1.430326 2.211203 -0.7664763 3.844233 -2.8199534 0.10371946 -0.9134958 -1.0697427 1.093236 -1.558905 -0.20781744 1.551646 0.96413565 -0.9276202 -1.6762702 2.9226203 -1.4149458 -4.8706455 -0.38716078 5.314152 0.3315326 -0.5336018 0.82496786 -0.4031745 1.3168119 -3.260744 0.12832198 1.5669684 -0.5682872 5.7780657 -3.7733457 -0.115590006 1.4288137 3.3360393 2.8933551 2.5529377 -0.2802081 -4.943442 -1.7091379 1.9124742 -4.9447255 5.871896 2.7960293 -4.7152615 2.5882728 1.3222978 1.9789997 -3.7512 3.5571878 8.172126 1.4662771 3.0071397 -0.51026976 3.7556126 4.946664 -0.8042876 -0.28638715 0.42332017 1.3491007 5.5264935 -0.59078693 -3.4911568 5.187788 -3.8275836 0.80807596 3.7565987 0.67186123 -3.4549603 0.7485138 -0.7273141 1.1923562 6.885763 1.4715245 4.0446296 -2.73046 -4.9301453 0.8664768 -3.0141444 -0.37137133 0.14971611 -2.0484245 8.76745 1.7373505 -3.0259736 -1.6066842 1.3155055 3.316857 2.840902 -1.2155653 -0.07532936 0.26868927 2.2302654 3.276129 -0.29085466 1.2152429 -2.968935 -0.10796893 -4.1361756 -0.65084577 1.1292359 -1.7719668 1.6481616 -2.7933412 1.6732589 -0.28246343 2.0774574 2.2229302 1.7403096 1.2692851 -0.93499863 3.1301441 1.3557469 0.3505749 0.22182402 0.4955755 0.32055676 -2.2995915 2.211666 3.0910804 2.2880347 1.4415979 -0.25441536 -0.010456175 0.966113 2.3997493 1.5705459 0.77111477 -1.4663831 -0.73586833 -0.85871196 2.457092 -0.36632174 -0.20273343 0.32004648 -2.1540587 0.07144716 -2.2049832 -0.15669021 3.4441857 -0.8698504 -4.129876 -3.2843995 -0.94039947 0.32218617 -0.39205825 0.6497248 0.6065166 1.7603544 1.8754783 -1.4856668 0.74780047 3.2320251 -0.0267106 -2.1059785 -1.9281726 -2.3519182 -2.1576836 -2.1338422 0.63048434 1.9307835 -0.0377561 -0.15223281 -0.784164 -0.045052737 -1.7935998 1.6704358 1.0117505 -2.4530215 3.194342 2.0536854 2.6889353 1.5776625 -4.937759 -0.6760546 1.587344 -2.5054655 -1.1525228 -0.61344075 -0.11870754 -0.20520318 -1.6224892 3.1724098 1.0896842 2.246575 0.39655203 0.33172604 0.46563557 -0.67137647 0.92733467 4.01949 3.2861526 0.2114501 -2.1353793 1.4630449 0.9830806 -1.0755082 -2.5211387 0.69347566 0.84248173 2.670035 -4.084598 -2.342264 -1.0961616 3.4029489 1.8622558 0.03127122 -3.3903892 6.2288575 -0.35039905 0.109812 -5.464695 1.5945458 -1.8663851 1.7107215 1.4749774	3-amino-2,3-dideoxy-scyllo-inosose is a trihydroxycyclohexanone that is cyclohexanone having three hydroxy groups located at positions 2, 3 and 4 as well as an amino group at position 5 (the 2S,3R,4S,5R-diastereomer). It is a trihydroxycyclohexanone and a primary amino compound. It derives from a scyllo-inositol. It is a conjugate base of a 3-ammonio-2,3-dideoxy-scyllo-inosose(1+).
8204	1.7991655 2.9048238 -2.1137133 -3.7107897 3.049455 -3.9718487 -5.1014185 3.3264205 -6.3338633 4.9752064 4.21185 -8.887033 1.1819688 -3.726081 -1.8273069 -3.438628 -0.3437298 1.5586247 -8.335184 -0.3549641 -3.1038182 -0.69982994 -0.12666568 -8.24598 -0.6861805 4.287286 -0.9332024 5.3966227 -5.1535115 -4.478549 0.35037178 -1.5032183 -0.766909 4.283596 3.6084335 1.619456 -6.0850935 7.676837 0.081678346 5.00977 -3.1511214 -4.726856 -1.84021 -0.39155638 -7.485602 -1.4480202 -2.431283 0.56889284 -1.5823069 3.9120152 3.159243 2.1228182 2.7544687 3.3941557 2.373326 -4.053724 -0.19241081 -2.0875905 -0.99783266 -3.0535722 0.072151974 -6.737371 1.7470601 7.195154 3.4775214 1.5865585 0.3044901 0.5093047 0.024461057 0.03338094 1.420536 -1.0513897 -5.328196 3.106459 -1.5798088 -0.7809552 0.014961883 2.5781164 1.2783798 3.4891818 -4.76463 -2.2616527 -3.4126565 6.741263 1.1865507 -0.81656396 2.0730982 2.0487428 7.961592 -3.2239208 1.0289673 4.898855 1.0552889 -0.28283653 -0.38105926 -1.3703896 -0.13701466 -2.1678624 3.758032 5.7422037 3.9994073 3.6742382 -3.6655312 0.232694 -3.12134 2.4257274 3.4606054 1.0265859 1.3334064 5.776276 -3.711262 4.85828 -5.3115697 -0.29601544 2.6382964 -1.9798133 1.2459956 1.700622 3.148821 5.86734 6.1473665 1.1792715 -4.410148 0.03660871 1.0274649 -7.793003 4.804806 7.5150514 2.8181467 3.6088974 8.660295 -4.8858156 -1.3084292 4.083585 2.5933933 -3.540069 2.0904784 2.4583411 8.43006 -0.4162063 -4.131983 -0.5258738 1.2537633 2.4648314 7.6617723 -8.165352 -4.351235 8.399473 -6.938973 0.9060309 2.7650175 0.40604287 -1.8501625 1.2396605 -3.0316584 2.1863084 4.217098 7.0757184 8.958773 -0.42041045 -6.2684183 0.32419026 -3.303271 -4.587994 5.9626637 0.11800699 5.3393197 5.7076335 -2.2099996 2.831738 0.69012624 5.38502 -0.4596035 1.0268419 -0.6972196 -1.3925518 8.334634 3.174565 -8.569147 -10.166579 1.4138826 0.526826 -3.2351227 -1.2634475 5.5852156 3.4249346 -1.5346261 -1.4711723 4.7507987 6.1609473 4.5601616 8.071039 -1.7271444 0.20534176 -3.4632268 2.170983 1.0212138 4.1124697 4.446981 0.53094864 -5.043951 -3.4494193 1.3703623 2.6535943 0.8041686 -4.9017706 1.0500902 1.5161152 1.0335318 1.2236876 -3.682497 0.8301509 4.0698004 -6.109583 1.0943556 0.3141043 -4.1440864 -1.3213376 5.0671244 -1.8190005 -1.9507911 1.1135526 -2.775446 3.1796691 -12.122266 2.6093469 -3.7632096 -3.3355849 -6.106157 4.940882 -1.6339649 0.47388443 -4.7870145 -2.0401485 0.069770336 3.0621982 7.0455713 -0.4221537 -0.7209069 0.18790847 0.33433035 -1.7388072 2.1786351 -0.21246925 0.5662744 1.0029378 3.3881578 -1.5574914 -0.6465 5.833472 4.363593 -1.953727 -2.1274314 3.2322006 1.444526 1.3487821 3.1087275 -6.412423 -3.7874382 -3.1306536 1.8332722 -4.0321317 -1.242834 -3.664277 4.4502077 -0.029386226 0.051741883 -1.3428391 4.830136 -0.7298449 -5.898937 -2.4098208 1.8505015 1.3231424 -1.129916 5.3837705 -2.0591574 -1.4199001 4.737373 -1.8736426 -2.7166643 -3.8183022 -1.7674129 -3.0403178 5.7449584 1.237304 2.2849874 -0.7328487 2.2462807 1.898985 5.150564 0.15299755 2.9577217 0.3246265 2.7304046 -5.2957215 4.137465 1.0124534 2.649023 4.501551	1-dodecylguanidine is a member of the class of guanidines that is guanidine in which one of the amino groups is substituted by a dodecyl group. It is used (generally as its acetate salt, known as dodine) as a agrochemical fungicide. It has a role as an antibacterial agent and an antifungal agrochemical. It is a member of guanidines and an aliphatic nitrogen antifungal agent. It contains a dodecyl group and a guanidino group. It is a conjugate base of a 1-dodecylguanidine(1+).
53477839	3.58378 8.11401 2.9952097 -8.808261 -0.9219222 -7.7870774 -7.1140265 1.7273443 -10.786825 9.706916 14.361173 -7.412328 6.729664 4.9496007 2.4740674 -6.006211 5.1070213 8.128478 -17.296352 3.0274062 -1.253744 -4.457926 0.74371505 -10.978938 -7.797021 7.754481 1.9424913 18.879482 -5.6095724 -11.319519 -0.8330152 -9.213484 -4.982125 6.0365176 17.487328 10.151692 -1.4915057 14.688817 0.1853733 8.943348 1.0721235 -10.792568 -3.81711 -2.9877121 -13.764703 5.6419954 1.7422574 1.3491542 -3.5017142 3.96169 11.498789 4.8940234 12.175237 4.879795 5.8546114 -8.685322 -1.3182055 1.1941077 -0.72959876 -7.3446784 1.6842161 -11.695178 -0.48598212 14.848485 2.7492175 3.2428734 3.9277596 -0.88200986 8.681507 -12.783723 4.7926493 1.2109759 -8.012685 3.2432609 -1.8977273 5.060857 -7.608335 9.687368 6.6898203 5.240676 -5.550588 1.9027733 1.3852813 12.392978 2.445537 -1.3196383 -0.3405764 1.1829919 13.880405 -9.543723 0.30555743 3.838894 12.615952 -3.449577 -4.834444 0.07845375 1.5915706 2.3913345 3.5766907 4.086344 5.3327947 0.89301944 -6.1958704 -2.2857542 -12.662982 5.874623 -1.8752239 -3.7126012 7.976817 11.075992 -8.8233 0.59104353 -17.79216 -5.6096125 -0.25743523 6.815954 -7.957349 9.139168 7.7955 11.303689 18.567575 -1.3998065 5.4229975 1.6604161 9.979142 -29.611895 14.50846 21.66797 -6.9341288 14.751416 13.92181 -10.862428 -6.5619555 2.8437142 10.040178 -4.127728 3.5668237 -0.046459686 18.138838 6.1687427 -6.219167 1.4709433 3.379456 6.1033 12.752509 -20.870337 -2.2213805 11.85907 -12.929102 -2.5862913 -1.8209524 -3.0612683 -18.422977 3.444164 -2.6563904 3.5242915 0.63258946 11.196365 20.981623 -4.8605695 -15.67264 10.981138 -2.395188 -9.289646 11.444034 -1.7109609 1.9061975 15.254554 -4.874654 9.309345 4.2649527 11.48891 0.16986987 7.790274 -0.10139425 2.3331766 18.509462 4.2753463 -9.802422 -9.007263 2.9549136 3.9891455 -6.182033 -3.6855953 9.60361 3.7401636 -9.82415 0.9840165 4.9892964 9.60958 5.932579 18.91355 1.1559676 -4.4316363 3.1301563 5.5414333 8.094751 6.8905973 7.26269 3.6306179 -2.841804 2.2780476 3.7989745 -0.77829033 5.532213 -5.009146 2.0742443 -5.3602285 6.428248 -1.0560775 -6.4089556 4.0021167 6.4428163 -11.759351 3.3599322 -4.574702 0.34219953 -6.4501 10.759273 -4.8343973 -3.8823364 14.17617 -8.264414 5.48066 -21.595186 4.123115 -9.784673 -0.75571924 -4.9366817 5.9760714 9.886397 4.0823116 -2.1741025 -8.99954 6.9160256 0.97888285 14.451529 -5.5261903 -10.530874 -7.9761243 -4.1748886 0.29549375 2.7662222 -3.904755 0.47854018 5.2301097 -3.7303169 1.8830944 -5.8361235 15.060576 10.539802 3.9261963 -1.1375903 2.9408119 4.97403 -5.6554728 14.337923 -3.9916358 -9.019825 -7.520186 7.176436 -8.1630945 -5.021254 -5.4792876 6.04082 4.6074996 7.144552 -4.58613 11.402204 -3.8555422 -7.9251943 -2.833539 2.886166 6.2733006 0.30614534 15.973763 -0.13166094 1.0545686 7.793612 -9.449495 -9.349155 7.7370806 -4.80508 1.9105841 9.273613 10.388244 3.6023133 -8.216727 8.289672 8.351034 9.498103 4.6820397 6.5810184 -4.2559648 6.1291933 -4.3260593 1.8681983 5.8743324 2.2111206 3.5476785	(4E,7E,10E,13E,16E,19E)-docosahexaenoylcarnitine is an O-acylcarnitine in which the acyl group is specified as (4E,7E,10E,13E,16E,19E)-docosahexaenoyl. It has a role as a rat metabolite and a mouse metabolite.
11989732	2.3810604 4.460608 -1.6257164 -5.716569 -1.178775 -8.044208 -1.913484 3.2996213 -2.9244611 2.0045707 2.9297347 -6.3809247 -0.9415206 -2.7866454 -2.507836 -2.513212 2.7545934 0.40614232 -5.176605 5.753398 -5.543635 -3.5590272 -4.962895 -6.9384117 -2.3577976 1.9664143 3.8269749 5.041192 -3.6128826 -4.728183 0.20788074 -0.30415803 1.0132339 6.2958736 3.4073539 2.7281573 0.41158426 4.6446347 1.1406405 6.4203105 -5.451607 1.4228115 1.6352668 1.2730877 -6.383818 1.0309278 0.56507 -0.2576141 -2.5347276 2.9780607 4.25012 2.1360378 -0.29917854 2.3508825 2.053666 0.88953006 2.2644389 1.4077964 -1.5146217 -2.5958042 1.7448349 -3.7755754 3.7421193 4.8240514 -5.0723195 2.545706 2.356703 2.2984743 1.0536485 1.9454937 1.4651595 4.4604487 -5.166167 -0.13252568 -1.895472 -2.7239468 -3.205058 1.9426589 1.9993227 5.397493 -6.6805806 -6.2138777 -2.6862538 6.34472 5.1865387 -6.074755 -0.91511136 2.8574343 5.641401 -1.8428444 -0.90576357 -0.022865046 -1.9914063 5.7793145 -2.073799 2.3851004 -0.51146924 -2.6467586 -3.0516315 0.25344348 2.6947193 -1.5924034 -5.1966925 -2.7343373 0.15353431 -1.3084042 -4.5314097 -2.1751573 -2.7214434 5.3303013 -3.1362665 -1.3857051 -2.6833425 1.550276 3.6505377 -4.3575726 1.5350513 4.0169625 2.6653717 5.094125 1.059424 -0.5059011 -4.124919 -1.0421324 2.5793788 -5.200167 8.385031 6.2017493 -1.2152576 2.6554613 5.7500844 1.6391394 -6.5548263 5.964382 7.2057586 -0.7887985 0.65831083 1.3111744 10.215465 1.8374733 -0.89581126 -2.0997307 2.5515554 4.917983 6.763606 -7.2227993 -3.9554515 7.348295 -3.5004952 1.7127875 1.9770381 -0.37100095 -2.2021973 0.24269193 -0.51877797 1.1238053 6.7852554 4.2604084 5.6389675 -2.1787908 -9.02488 -0.8880597 -4.963958 -3.743753 -1.3196591 -8.0737295 11.514036 3.5063145 -4.13888 -0.76488245 -3.0555587 1.3543282 4.868177 0.70524424 -0.14758405 -0.78269213 6.618849 7.072082 -6.677225 -4.9840407 4.754757 -1.1783969 -5.4142694 1.9990122 4.944697 2.1098182 -1.6035647 -0.6387663 1.912945 4.1533136 7.6372414 3.865921 4.121719 -3.4422429 -3.9300005 1.925338 3.3747659 1.5905007 1.7491807 -0.8798341 -2.871328 -1.723473 1.5642397 4.331224 -0.124438345 0.6304027 4.657592 2.7713497 2.6472347 5.9798 2.75081 -0.0104442835 -0.18897727 -0.36793888 4.618744 1.4597552 -4.4412827 -4.1327014 1.6306965 1.1858566 2.0238605 2.7194338 -4.258236 1.4279308 -5.3561993 -0.72517556 -3.2390015 2.387122 -5.7924533 3.8624814 -1.2911495 1.2059462 -4.92927 -2.1537957 2.4382308 3.6889365 3.0451574 0.33295828 -0.93230283 -1.2803634 1.7540678 -1.1560795 -3.4832375 0.83157706 -1.4790773 -4.3146834 -0.24812067 0.8747877 -5.117724 0.28863868 8.810409 3.1786623 -0.57743716 1.4095612 -2.9992356 2.8622105 6.0414 -5.066036 1.7390945 -2.018144 -1.409432 -5.248441 -1.1756247 -0.011056906 -0.75576234 -0.24734488 2.511587 1.6136945 5.4822893 -1.7952133 -2.7159443 1.3721623 3.4376042 4.2516513 6.2708697 -2.3481212 -4.0422397 -3.2833629 -5.061889 -2.2297335 -5.947666 -0.17529014 0.40167746 -0.51609546 3.1597 -2.9297764 0.5011415 -0.17358512 3.560879 -2.764465 7.954537 -3.9644008 5.971124 -1.9653562 -1.90905 -8.328489 0.75511557 -0.85947675 4.2896614 4.399177	Asp-Gly-Pro is a tripeptide composed of L-aspartic acid, glycine, and L-proline units joined in sequence. It derives from a L-aspartic acid, a glycine and a L-proline.
54288091	0.1691261 3.0789433 1.4561595 -5.265062 0.3164204 -3.6661153 -0.60394853 3.2925406 -3.2003717 1.8373488 2.8206751 -5.4041977 0.11539784 -1.9679031 -1.1258895 -3.2932012 0.0130850375 0.62210166 -5.152599 1.6322024 -4.381851 -4.443952 -1.256693 -6.534962 -1.4574723 2.9268289 2.1277099 3.134892 -3.3633657 -5.307797 0.0014967024 -3.4097946 0.15441845 4.6647744 3.3227506 3.7121346 -2.0482621 6.2069144 -0.24328957 5.686566 -2.1179998 -2.8161612 -0.044484463 -1.023054 -6.4089413 0.9229824 -0.72091323 2.6256857 -0.92745376 5.0471225 3.357584 1.955859 2.077271 3.3807845 3.1769133 -1.8176663 1.9795984 0.20175153 0.30217227 -1.9823666 -0.75666296 -4.583093 3.4548802 5.4813237 -0.30228764 1.8623852 1.6910679 -0.12650289 1.326296 -0.18725255 0.57227814 1.2382703 -4.0318346 1.7684526 -2.3725162 -0.895527 -1.785294 2.3287637 0.17593074 1.4928865 -4.7021055 -2.7860904 -1.041025 3.8698108 2.6015558 -1.3793818 0.50642073 2.7589822 5.8015356 -1.4038157 0.8060252 2.3574662 1.3711133 1.8210708 0.31290492 0.45144284 1.108979 -0.42728794 -0.030629605 2.356898 2.0208101 2.498487 -3.7816906 -1.8590375 -2.7645895 1.0083178 -0.8972279 1.1055295 0.40714142 4.875054 -4.090493 0.05633813 -4.22534 -0.5500922 0.3710045 -1.4773854 0.014124617 3.54088 2.1431053 5.1931553 4.3904996 1.4489565 -3.809128 -1.0325389 1.9919575 -5.5717034 5.985741 6.6278696 -0.7501936 2.9433641 6.461943 -1.1659179 -4.039065 4.2522993 4.625933 -0.5931911 0.27834237 0.4422056 10.055764 0.23968771 -2.9214244 0.26207623 0.81479084 4.1964407 6.726963 -8.073152 -2.8658605 4.9452424 -4.2120104 1.8998078 1.8879602 -0.685315 -4.218224 2.1026654 -1.7998867 1.1177652 5.5049195 4.465901 7.84436 -1.3439845 -7.697047 0.6339031 -3.4806035 -4.3654137 2.9517634 -2.406799 6.2597356 4.2228594 -4.153899 2.6471379 1.4930764 4.997074 0.6382658 1.1389624 -1.518243 -1.2362211 8.660883 5.8297944 -7.178193 -8.20265 2.278481 -1.1023369 -4.2074194 2.9524276 4.3710427 2.7252572 -1.2817684 0.8461504 2.268497 4.0992184 3.532374 6.784091 0.10872647 -0.9681967 -1.0163616 1.0109711 1.7496519 3.49233 1.9787676 -0.19045028 -4.0158854 -1.4515331 2.1416361 4.3468075 -0.5197439 -3.091671 1.778108 1.2898226 1.3715875 2.6558115 -0.8189217 0.0375855 1.6865352 -3.7618475 1.8309835 0.56380624 -5.7316437 -1.3677404 4.4823837 -1.2678878 -1.444662 3.6143632 -3.9941816 3.6934135 -8.693968 0.77127695 -2.6175637 2.455569 -3.79945 2.5912688 0.2744056 0.71175903 -4.6214867 -2.645302 0.8040334 1.1172146 5.0207357 0.38065085 -2.536732 0.7651542 0.7568929 -0.7254405 0.5795412 -0.9368079 2.5398102 -0.9266646 0.92455626 -1.3954028 -3.250439 2.68704 5.3102427 0.8899574 -0.7257371 1.9746934 -0.082197785 -1.9496213 5.244526 -3.1319978 -1.9802865 -2.2258341 0.96900195 -4.62196 -1.2516453 -1.2659763 2.6360834 0.5048104 2.4051845 -1.0180433 5.0571294 -2.7411642 -2.014531 -0.93949085 2.3956487 2.829269 3.549634 3.2424421 -1.9102806 -1.3762499 1.1636838 -1.5489032 -4.167131 0.45199475 0.15984379 -0.25578824 5.7697964 0.30084443 0.7583062 -0.48096323 3.9838922 1.820123 6.6267633 -0.35642785 4.4446197 -1.5607654 0.3047667 -5.617843 1.9328501 -0.21529339 3.8178904 3.0179784	N-heptanoyl-L-homoserine is an N-acyl-L-amino acid that is the N-heptanoyl derivative of L-homoserine. It is a non-proteinogenic amino acid derivative and a N-acyl-L-amino acid. It derives from a L-homoserine.
46878508	3.6732583 6.042963 -1.7484369 -0.6310278 -2.6718786 -5.250179 -9.165642 -1.6946071 0.43861324 3.8049011 5.869591 -4.5447493 1.1458807 12.451839 4.4371157 1.4425775 8.129112 1.5584646 -5.67645 6.1905518 -2.7733042 -4.1160965 -4.9939938 -3.6603022 -2.739465 0.067815065 -1.1267066 11.308897 -2.2006514 -1.899935 2.893016 -1.7005627 2.3037448 4.876521 4.426701 -0.05320868 1.686422 3.716317 -2.96812 -2.928055 -2.9793544 1.6760491 7.2486935 -3.8558125 3.6054444 -7.062012 5.12478 -6.305136 -0.21802329 2.308863 6.4812126 -4.7800155 5.040029 1.0496905 -0.5791105 4.8531284 -2.72531 0.54273903 -3.0875654 -0.034308374 1.424135 -3.1969328 -6.7303524 8.734805 0.78238016 -3.9062998 -0.23696193 2.0250177 0.3088816 1.123348 -1.2449809 0.17968336 -0.753245 -0.75451726 3.522185 -3.1579092 -4.584949 11.012444 7.262264 7.1364565 0.5882989 -2.2694652 0.67251706 3.5040054 0.44848454 -4.96794 -0.24851404 -6.327215 11.312376 -4.3322396 1.2551534 -2.3598049 -1.4420635 0.58469945 -1.1612521 4.378312 -1.4092333 2.0019855 -3.558929 -1.7348437 -1.0049617 -9.267515 -7.975998 -0.92787826 4.7961087 5.0870457 -1.278762 -8.118878 -0.77003455 3.09447 -4.191002 -0.8176679 -0.5861426 -0.959126 9.376423 -3.8597991 -0.09066583 -0.9640319 5.014797 5.2102776 3.2932765 1.150637 -3.0820546 -1.1065328 9.437364 -10.155939 7.901251 2.231061 -2.1996405 5.9955163 2.5750504 1.6956319 -8.2215 1.1851996 9.533599 4.8214126 2.3647954 1.3118951 1.8992176 8.170302 -3.9478042 -0.38222685 0.3626066 2.45059 3.4743109 -4.1994195 -2.3742595 1.4047644 -4.6785603 2.2066815 1.335887 -2.6288843 -10.025275 1.3215772 0.035845734 -0.5011108 4.3498287 0.43111873 2.336821 -4.5840483 -3.4826963 1.7965066 -4.2835207 -3.1517568 0.715587 -2.0413811 7.0946093 4.277912 -4.05285 -4.000222 -0.47462875 3.3305526 3.0803838 -1.3869153 -0.0794916 -0.78682804 -0.7745915 4.2381377 -3.59104 3.8309877 1.022936 2.222803 -6.757043 -3.815296 4.5881186 -3.2778678 -5.216553 2.9514933 0.58932644 2.0667388 3.7414427 0.97015274 2.0862865 -0.25992566 -2.8290384 -0.26684183 4.9564376 -3.5128622 1.2410777 1.9995075 4.8353214 -5.8466377 4.220215 4.87979 3.5447407 3.9122245 1.0849663 -1.5300758 2.5888212 5.258612 -1.5190274 2.5726194 -0.3906241 -3.296604 2.8172076 1.5776445 0.6077557 -0.6638576 -1.9843657 -1.4756582 6.4943705 -8.678874 -3.409922 -1.3138049 -2.739992 -6.7897844 3.0744307 -2.963745 3.2556355 -1.20588 3.5584989 4.5448203 5.7303615 -3.0616076 1.7930989 2.2850702 -0.8807947 1.9072356 -1.3983911 -3.6770656 -1.7386594 -6.101721 -5.3926888 0.77936864 -3.206482 -2.9221005 2.5451057 2.746344 -3.2238376 -2.9063041 1.2632089 5.539683 3.3094223 -0.25048536 -0.89683723 1.6036017 4.3068423 -6.370296 1.4827318 -2.9384995 -4.7746196 -1.3667998 -5.124212 0.4481042 -7.81092 -2.750033 -0.81650704 -0.6445399 2.944465 3.7653084 2.6966581 -3.6607676 -1.878308 10.084317 7.680331 -5.556725 2.135738 4.3279457 -2.0839834 -3.819981 -12.601614 -5.242173 -7.739671 5.359555 4.134633 -6.1862407 -1.0287638 -0.4415776 6.740624 0.6360467 0.6633407 1.3480334 11.329001 0.32236636 0.12018973 -7.0325017 1.9834797 -4.5676546 1.0779096 5.9789224	Neopinone(1+) is the trialkylammonium ion resulting from the protonation of the amino group of neopinone. It is a conjugate acid of a neopinone.
146480	-0.13790864 1.5641749 -0.64153904 -1.6296897 1.6923746 -3.957 -1.7988869 0.81523776 -2.4106905 2.076983 1.4292201 -4.732235 0.34143847 -0.68847775 -0.8796899 -1.6796908 -0.36971214 -1.860845 -4.8233504 2.1764288 -2.7535627 -2.3120553 -2.1185703 -3.715465 -0.7492057 2.8877003 0.2635008 2.8725233 -2.0339308 -3.88469 -0.49845147 -1.1554066 0.22980799 3.7775702 2.8417675 0.569958 -3.5162396 2.424843 1.0081948 3.2283185 -0.36174577 -0.6907344 -0.344622 0.9471575 -4.043936 -0.5452816 -0.47634494 0.6985882 -1.085384 1.9163944 1.3877301 -0.448979 0.5416631 1.531099 1.8702701 -0.8262423 1.3689935 -0.45475656 -0.7174829 -1.9008092 -1.5859203 -2.8515267 2.9426243 4.093732 -2.45168 1.521827 0.6412501 2.0008507 -2.2763402 1.1625844 0.6909363 1.8225045 -3.7708201 -0.26215547 -1.6583227 -0.1318581 -1.2100508 -0.6681775 -0.10090227 2.274169 -3.278902 -0.11095804 -1.5891564 3.073283 1.6686869 -1.6247518 -0.20986596 1.0989379 1.2225404 0.2749001 -1.4570937 1.7468597 -0.4002409 1.9968047 -0.8553438 -0.30429694 -0.65320826 -1.0718203 -0.121564984 1.1632153 1.4246289 2.2712414 0.074104264 0.04336132 -0.5515484 -1.1317552 1.0563844 0.76535547 -0.72613525 2.3868785 -1.2610847 -0.953372 -3.5849872 0.48905882 0.39170736 -1.7380127 2.1809912 1.302636 2.2242084 2.4833038 0.43420282 1.0319965 -1.8977078 -0.010185659 0.29361397 -2.1963441 4.2589145 2.5426545 -0.43742752 0.12893005 4.4213276 -0.0897236 -1.2806026 3.4394407 1.0302138 -0.84532046 -1.3687768 1.1799705 4.26701 0.6142968 -0.16997594 -0.7262035 0.79266274 2.60032 4.193874 -2.2849264 -1.2747023 3.1801505 -2.9643922 0.7124207 0.4401314 0.3859443 -1.9140531 0.8842491 -0.7206204 -0.05013749 1.1142658 2.0379436 2.600741 -1.8215536 -3.7196162 0.24200335 -0.5716197 -3.0369015 1.1365961 -1.8767172 3.431402 2.9719021 -1.6183232 0.16463959 -1.5914958 1.8205369 0.454404 0.56732666 0.5932505 -1.7947768 4.749319 2.5714955 -3.2700417 -5.3586287 2.0974522 -1.078505 -1.543069 -0.6757313 2.9985163 1.7444015 -2.1816053 -1.678782 2.5975478 2.227417 3.4729483 2.5091622 0.17376778 -2.2681718 -2.078535 1.5529615 -0.049818367 1.0209258 2.1522617 -1.225847 -2.5203512 -2.3940506 0.52307945 1.3217361 -0.647745 -0.904082 1.4315499 0.848246 1.9536556 0.7084312 -0.512664 0.7624973 0.24670532 -0.5489044 1.5643835 1.9101804 -2.2024434 0.5917311 1.604892 -0.075188406 -0.6959974 0.5429841 -1.4773936 1.4893693 -5.9383864 0.7941681 -1.8665601 -1.3430268 -3.0148668 2.3504434 0.47933096 2.1499872 -3.228496 -1.5883764 0.96145195 1.7558217 2.8193612 -0.64950126 0.9457389 -0.35233587 1.6992229 1.1918712 1.1819417 -0.6471944 -0.3253571 -1.8844014 1.0693597 -1.277573 -1.4011561 0.6938348 2.4474819 -0.010953916 -0.942963 1.7690324 -0.3615395 1.5537262 2.9901392 -3.83839 0.18109109 -0.14119601 1.0094397 -2.1272707 -2.1746888 -1.7920333 2.601037 1.1962391 3.0482879 1.6850924 3.712747 -0.38691205 -1.8584865 -0.9824332 2.659522 2.197341 2.2217257 -0.6805416 0.33841205 -0.26525572 -0.17730471 -2.179129 -1.704299 -2.0804896 -0.7729931 0.5849235 2.6301045 -0.2729303 0.8069309 0.7926809 1.3704463 -0.76305014 4.533792 0.054101214 1.2924517 -1.4387292 -0.26101023 -3.2385187 1.0085477 1.3189366 1.1971052 1.0653272	L-methioninamide is an amino acid amide that is L-methionine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-methionine derivative.
5281873	-3.6395056 6.207971 -1.1220316 -2.3524806 -1.490152 -8.647925 -11.248044 -2.293802 -3.6299942 3.5650187 8.787482 -3.8118265 -0.022422336 6.7780766 -0.466807 -0.24185821 9.919835 -1.3429209 -14.520767 6.035231 -6.9412613 -1.5953012 2.7641819 -9.182185 -5.2665763 -1.8751947 -0.20599377 12.221588 1.6161224 -5.1839247 -3.527063 1.3566451 3.993332 7.20546 1.9127595 2.4685223 7.2584987 3.1596687 -0.5061907 -1.9624027 -6.645191 2.2307818 3.612383 -8.639637 -7.1384916 -6.7168365 5.584408 -5.126795 -0.5037023 0.19641715 12.570691 3.545593 6.088625 1.2048043 -1.7087208 4.7146225 -1.8837425 -5.8317804 -6.1530414 -3.2827828 1.2464375 -1.0530035 -1.805863 7.1262226 -0.41297913 3.727011 3.5394444 -0.21426542 4.1314926 3.4282649 -1.78914 10.883105 -7.211188 2.1381574 -7.8019733 -3.292487 -4.408309 6.844654 8.424256 6.408564 4.919223 -3.0624523 -1.2796023 2.728303 -0.03633994 -7.2946177 2.3373737 -0.53380936 13.563228 0.67124707 -4.43811 -14.118862 1.4625634 3.7154615 -0.9178325 0.8764334 4.6235714 -1.7509185 -7.963828 1.4657587 7.0002337 -4.1332626 -3.3616252 -3.4847174 -0.9508087 7.0964427 -0.84505576 -2.8470771 -1.1294794 8.5044775 -4.0611043 -4.1230254 -3.4984562 -4.2408485 1.4390072 -5.5465307 -2.4724622 2.9923832 1.892163 3.9377382 5.3870597 -6.3659935 -4.927251 -3.9796097 7.9197288 -12.399254 12.504721 8.29953 -0.20663287 4.370856 6.485067 -4.0680532 -13.151855 7.6040163 10.328764 7.445739 -3.7440484 -5.78416 2.8435884 3.6948779 -2.4878714 2.5783803 4.1442814 7.3306108 14.436798 -16.984097 -5.755591 5.5901737 -7.5398455 1.459267 4.5194674 -9.466309 -8.991768 6.4505854 1.9016576 0.04950604 4.486501 4.867232 1.9753022 -7.6089764 -2.70231 -0.7764734 -1.5130875 -2.5804935 -3.5566118 -4.119952 18.917963 5.0530066 -7.0490417 -5.465943 -3.122368 0.8589068 10.841545 -0.9419521 7.6064444 -11.500123 8.557793 -2.6774406 -7.410514 0.8400053 8.744688 3.1274033 -6.1852756 -3.9420753 6.9239116 2.6378083 -15.0194845 3.8168797 3.5808415 1.9378114 13.824071 1.4886354 1.0140264 -8.966273 -2.6150374 -4.798171 8.687555 -1.0394754 -0.5296984 4.140766 1.3405901 -3.214498 3.056847 5.0410914 1.4808251 -0.33256167 -1.1852221 -2.8689644 8.145457 2.4307573 -5.577135 7.9275756 0.62884593 0.5843428 9.695805 4.297907 -6.5109735 6.167623 0.3152312 -0.39986172 7.52967 -7.900135 -9.950939 -5.5576544 -10.090009 0.69880277 4.029499 -1.0261725 2.1869252 1.9893389 6.878649 18.424093 1.7042607 -4.549712 -2.8455606 3.5554612 -2.346937 0.95439863 -3.7986283 -3.4259498 1.4027408 -1.9871436 -3.8079908 4.8723125 -3.5622034 -3.8494802 4.935138 2.1393268 -11.209177 0.98352176 0.54961973 8.3649025 8.027726 -2.0591013 -6.788452 3.7888083 6.3644176 -8.517021 4.1675863 -4.5540032 -5.65696 -0.8239121 -4.8348603 -0.7895397 -5.9642487 -5.878016 1.0841451 3.0529463 2.5828924 -1.2966652 4.3964953 -4.373251 5.5393434 13.273865 18.671381 -3.248364 1.7222207 6.7477717 -2.6338582 -2.8132837 -14.484239 -7.018482 -13.130739 6.34329 2.2890635 1.4546514 -1.2216284 -7.6895366 3.4155564 2.8897903 7.827216 5.5858216 10.946416 -2.68648 4.3317733 -11.050665 2.3991427 8.193456 4.703638 6.885643	Cyhalothrin is a carboxylic ester obtained by formal condensation between 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is an aromatic ether, a nitrile, an organochlorine compound, an organofluorine compound and a cyclopropanecarboxylate ester. It derives from a 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid.
11468733	4.8038616 2.618114 0.6720372 -2.9881737 -8.709276 -4.8745947 -1.4736553 -0.42978346 5.1680517 12.144184 9.010464 -6.732933 -3.9467716 12.832109 4.6106277 1.0925593 19.181957 -4.437805 -15.622297 2.213093 -3.7203863 -15.900665 -6.932167 -2.7859418 -11.100836 2.4305615 1.7189487 20.314812 -0.0042086765 -7.369442 2.0198784 2.6836088 -0.033917904 8.447642 15.206258 0.5624653 -0.42753828 5.9040256 -6.0300922 -0.78015274 -7.058991 3.9733143 13.313342 -6.5585375 -4.7997026 0.24498543 2.1541548 0.8635039 -1.1639099 8.4311695 6.9905934 -7.998972 9.086219 0.9477874 5.926732 11.198935 -1.8904655 9.373666 -2.3301165 -4.252405 10.735544 -9.487771 -0.63111097 18.229742 -5.5364127 -5.6945324 5.4010243 4.048268 3.9343739 -6.9051027 -6.583497 3.1543496 -13.867131 2.0758033 5.806302 -3.6293948 -3.425755 11.196913 5.4405723 1.4458761 -4.9438014 -0.7852675 -1.9825451 9.106042 3.2038171 -5.801674 6.3008995 -5.128461 11.543125 -2.300228 4.87262 -2.6811104 -0.78304625 2.010808 -1.0824383 5.7919784 3.798228 5.8717346 -3.113012 -5.296576 4.6421976 -8.570223 -7.3744493 1.3283643 7.0527406 8.247371 -9.005648 -5.2980547 -1.4497292 12.078418 -11.533219 5.496846 1.8698835 -4.7069926 7.906181 -9.190373 -2.121162 1.0705454 8.502179 11.85338 5.045886 4.946262 -2.0203776 -2.1010797 8.672976 -17.23405 11.788636 5.983025 -7.522196 12.877878 1.6066456 1.101716 -14.42733 6.113715 13.20898 4.7482505 4.0387774 4.3598795 15.5102625 11.005312 -11.480788 -0.8303783 1.5341129 6.4174113 6.447689 -13.871391 -10.570795 8.237252 -10.59356 0.28942165 -5.4326773 -2.7076893 -12.097668 6.45883 6.4116592 -0.6564938 7.385291 8.464845 14.622437 -6.816238 -9.798985 3.307508 -7.605527 -5.8945947 -14.256861 1.8225583 14.851316 7.9853234 -11.321025 -4.612377 5.6690397 12.26777 0.9979666 2.5845933 -4.2682657 -5.499152 4.4656525 12.880514 -4.487123 2.2743037 -4.4653115 3.085804 -10.565004 0.59488654 6.391894 0.22694713 -5.7724085 0.058713444 2.6953819 1.0518194 8.306184 8.237533 5.7466197 -7.393541 9.106068 5.455048 8.648005 -1.8545854 2.5612144 6.1707287 4.399394 4.3785086 6.663636 10.220873 3.468394 3.5410514 5.8251963 -2.8006673 3.6875556 5.8907332 1.2206316 1.1312473 -8.919455 -9.360231 2.8990302 3.862665 1.3050739 -1.450725 3.9315147 1.6758109 5.2512136 -4.1046596 -6.06007 2.360292 -3.8540428 -9.615777 -6.0263243 4.544186 3.3884575 7.073381 1.7978258 2.8207808 2.5260036 -2.670533 0.49720088 3.773797 6.6463027 -1.7278845 -6.8313975 -13.663578 -5.8972664 3.5898883 -4.921407 2.377635 -4.602954 0.87372065 -1.7070258 5.6278443 -5.5815315 -4.3926525 2.5643008 2.986815 -3.6539586 3.7467525 1.0864993 8.58889 5.1147137 -6.763165 0.04260084 2.4111872 -10.005906 0.79902613 -6.1804523 -0.18563382 -2.8900137 -3.6715379 5.7199388 0.07556242 8.078423 -3.6568832 -0.15316439 -2.889587 -2.5467756 9.192522 10.2543545 2.6426773 -4.979924 1.552877 -1.401751 -4.814559 -13.164331 -1.1418567 -2.9450688 -1.4539223 0.46745062 -7.874285 -13.508016 -2.1556132 13.8395405 7.6103954 7.5493083 -3.5930042 19.025452 3.2365565 -5.9815245 -17.802118 2.4297867 0.63835526 5.076046 6.268909	Protopanaxatriol is a tetracyclic triterpenoid sapogenin (isolated from ginseng and notoginseng) that is that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions and in which a double bond has been introduced at the 24-25 position. It has a role as a metabolite. It is a tetracyclic triterpenoid, a sapogenin, a 3beta-hydroxy steroid, a 12beta-hydroxy steroid, a 6alpha-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
160205	3.813138 4.362695 1.1107564 -6.060272 -0.5960376 -4.775002 -3.4906945 4.6614575 -6.285701 4.719564 7.169304 -6.6299615 3.8549304 -1.3173368 -0.28908464 -5.3589926 2.9319022 4.009548 -9.290081 1.4012527 -2.9294715 -4.3963614 -0.41823304 -10.131728 -3.3321548 4.705576 3.5872955 8.875699 -5.4192343 -6.344169 -1.0834851 -3.7799644 -0.80962473 5.652016 7.6837463 5.926612 -1.4799439 8.978153 0.4387576 6.367547 -0.66272485 -5.025017 -0.023605868 -1.7727745 -7.739463 2.3105717 -1.688798 1.6114773 -1.8931389 2.9470575 5.8130274 3.8584623 3.757016 5.5561543 1.7368971 -4.2818985 -0.7437568 -0.7312674 1.7988825 -3.137543 -0.12886785 -7.0632067 0.17130579 9.242199 2.5598044 1.0883943 1.0410708 -0.21725583 4.679623 -4.0758066 3.295655 -0.28935918 -5.19478 2.5394893 -2.0517948 -0.4339247 -3.543907 5.0708585 2.3276224 3.0648906 -4.7694993 -1.7394304 0.18284541 7.5825906 1.8640013 -1.0246729 -1.7076706 1.161324 8.546833 -4.5965676 2.2847974 5.2343655 5.4918017 0.41495675 -0.38752937 -0.51129633 0.5785552 -0.9924397 1.3294628 3.8550234 3.5604556 1.6262612 -4.8708563 -1.6188194 -6.208175 5.1855197 -0.30974555 0.0060836524 3.2320318 5.941692 -3.2952855 2.63962 -8.633729 -3.3665857 -0.33063337 -0.35644126 -2.3710003 5.597815 4.100052 8.465637 9.225666 0.8515917 -0.67827547 -0.63640213 4.197696 -12.240144 6.6343637 8.450799 -0.87606484 5.681193 8.449239 -5.2912207 -4.5444584 3.4612806 5.9677196 -2.9670315 2.7151756 1.3719716 12.226635 2.405326 -3.5116801 1.2437024 1.0903244 4.7063932 8.011882 -13.834053 -5.089643 7.656363 -5.8485284 0.20245108 0.034878477 -0.9694043 -7.0487084 2.4548533 -1.5035064 0.6533829 2.9675074 7.8769073 12.309658 -1.6770525 -10.466475 4.189724 -2.035111 -5.4019156 6.7416706 -0.51906055 4.573066 9.320028 -4.3579226 4.6932964 1.6981502 8.013619 -0.6516268 2.8436923 -2.4593456 1.0572168 11.163394 4.050676 -7.8023915 -7.672973 3.261834 -0.14118195 -6.10223 0.72811526 6.0338244 3.5934057 -4.596341 0.20750774 1.8627158 6.3026814 3.2765446 10.248602 0.09573728 -1.8757335 0.99693406 3.1493733 4.8821783 4.1769915 5.0609026 1.5260804 -3.7095156 0.32392418 2.1343572 2.4293144 0.00606364 -5.7541676 1.7319694 -1.4779701 2.4282975 -0.22816123 -2.7536087 1.8807175 5.669153 -7.583047 4.1768155 -3.1240826 -4.153221 -4.5489917 6.6534457 -2.42809 -2.3936245 7.911495 -6.1737213 4.478064 -13.189467 3.7157815 -4.392056 1.3589509 -4.390849 5.025685 1.6173214 1.991871 -3.2152288 -4.218592 0.65544575 -0.15809464 7.0074806 -2.1517763 -4.438196 -2.9972036 -2.2717636 -1.7561594 1.3123648 -2.050851 0.9636975 2.5363913 0.3969915 -0.58609575 -3.884867 6.27467 6.1837263 0.24035792 -1.5427377 1.262295 0.99562365 -3.5194607 7.322474 -3.8352244 -5.9012837 -5.396496 2.5421817 -6.3442993 -2.2290325 -3.2403238 2.0247602 2.0587523 4.357433 -4.408615 6.0609975 -2.9872637 -4.5102124 -2.6820586 2.8768752 3.2726352 -1.0684386 8.56854 -2.7680564 -0.40513 4.1322227 -3.6862202 -7.0652504 3.3770356 -2.1218438 -1.083435 5.581044 3.7902796 1.7400181 -1.3161523 6.014649 5.3548164 6.9856997 1.8100498 3.403926 -0.062040683 1.7706126 -4.1155086 3.508027 0.7349235 4.2678847 4.543304	13-oxo-9,11-octadecadienoic acid is an oxooctadecadienoic acid that is 9,11-octadecadienoic acid in which the oxo group is located at position 13. It is an enone and an oxooctadecadienoic acid.
165220	-1.3222535 3.2160006 0.9016098 -0.31876215 -1.1900486 -9.523739 0.47461888 -1.3169537 5.0781994 1.2472903 -0.9068945 -2.4776833 -4.169245 3.8041892 1.9986444 -0.46304682 2.3792417 -2.965448 -9.657874 5.5442514 -2.393469 -5.787357 -3.4633503 -2.428703 -4.1105556 0.88928396 0.32935482 2.7504811 0.40842113 -1.9022977 0.5985146 0.05183667 2.1139777 5.3468137 7.3293014 1.0626215 -1.8861755 3.5484688 1.4405015 0.5977192 -4.780109 3.0966306 -1.0383594 -0.15154141 -0.8796456 -0.7624816 -0.04777625 1.3878714 -0.68302965 8.473202 2.8818254 -1.5087256 3.2478392 0.5116022 5.9582744 1.4981585 -1.9395636 3.3559656 -1.6000671 -0.9662226 1.7125956 -3.422466 0.16482797 3.158662 -3.4471493 -0.23076293 1.7173392 2.6543965 0.02408874 -2.746291 0.40237233 2.4896867 -4.269582 1.2493312 0.16097413 -3.7396064 -7.4020476 5.191521 -0.38764542 2.6589363 -3.8504603 -4.2646303 -2.1771019 1.9844708 2.5897467 -1.9142091 2.083457 0.6430365 2.8444977 -1.20292 -0.9528195 -0.3866772 -0.41711038 2.3214893 -0.3100971 -1.4226346 3.3136938 1.7948549 0.46151292 -2.6142948 3.395956 -1.6165 -5.5470567 -0.36791125 3.8537211 2.3976786 -1.0402224 -1.1218282 -0.19065729 1.5012361 -2.9727404 1.5198191 1.1599102 -1.1330873 5.6407948 -4.376798 -0.6625464 3.1955824 4.356283 2.6859732 3.664902 1.0075524 -4.1409073 -2.262273 2.3582144 -7.8099275 7.0078926 3.0997972 -6.5248413 3.5119998 -0.017327413 1.8041209 -5.107984 6.2430983 9.479558 2.10157 2.6381283 -0.24705583 7.2692904 5.8313866 -3.3446143 -0.3684282 0.87484956 0.9608074 9.025249 -4.2633295 -3.912113 5.989043 -4.830865 1.3726767 3.7107522 0.8634064 -3.7409918 1.451597 0.107320644 3.1095412 7.6467023 2.888 7.4783354 -2.7749124 -8.625553 0.82238245 -2.4930186 -0.34748444 2.1297743 -2.1309342 12.9487705 4.103171 -5.1879616 -0.57793844 3.997243 4.93584 3.5269003 0.061187632 -1.1042626 0.4880629 5.5412817 5.6056604 -1.8375299 -0.19354832 -3.5528178 0.3969825 -5.4106436 -0.24555512 1.1719599 -1.8336874 0.4937365 -2.9523602 1.0377828 -0.24471821 3.5517056 1.9596419 2.0673554 2.2957034 0.21867216 2.6211567 2.1710901 0.20131499 1.0052793 0.19021529 -0.30647302 0.19715634 2.5349922 6.43318 1.4154578 0.1018936 0.007194575 1.4176793 0.89866394 3.944066 0.65931803 -0.6168034 -3.3778355 -1.71224 -0.7000394 2.9854865 -1.5312104 0.33736345 2.2592008 -2.2649043 -0.835878 -1.6934952 -0.9872532 3.9762294 -1.5333802 -4.242907 -3.4645834 1.6150415 1.6754493 1.0754944 0.9376111 2.1240487 0.44176316 0.7519147 -0.6911427 1.2195798 3.9793317 -0.19560224 -5.2728596 -2.5284588 -2.2893863 -1.0847484 -1.8617595 0.355564 2.5289466 0.13158184 1.0392811 -2.1948516 -1.3437263 -2.1171288 2.0226567 1.0884641 -2.8886456 2.6160722 3.0568125 4.4205737 0.60493594 -5.9279084 -1.7283654 1.8544533 -3.7191353 -1.7808495 0.34451964 0.77087635 0.023211695 -1.4017445 3.1222317 1.3018472 3.4006407 -0.3836434 -0.0015928596 -0.11234337 1.1301664 1.3215716 5.909504 5.01638 -0.5368949 -2.3193038 1.9561064 2.3873649 -0.92529273 -1.0471001 0.89488167 0.24452542 3.5904646 -3.6193268 -1.968446 -1.5066931 4.658258 1.2644258 2.540543 -3.4836454 7.3766327 -1.7117848 0.3536371 -6.2978573 -1.1517007 -2.6622999 3.833685 2.3763385	Methyl beta-D-glucuronoside is a derivative of beta-D-glucuronic acid in which a methyl group is present at the anomeric position. It derives from a beta-D-glucuronic acid.
25202539	0.49000466 4.5029945 -0.24528922 -5.5452275 -0.3013878 -8.482045 -3.026603 4.5906463 -3.3374765 2.5416875 4.060224 -5.3261485 0.39546376 -0.36371034 -0.43287215 -4.3419976 0.09626195 -0.0073308274 -5.5347757 2.5995703 -6.2538705 -4.7021585 -2.987337 -6.4249325 -0.24310699 1.48304 1.9955204 4.3183055 -2.3348272 -6.5135202 -2.371664 -4.7992034 2.1573193 4.642338 1.4522672 3.6995595 0.9198406 3.7130911 0.63914686 6.240845 -3.085432 0.37248886 1.351737 -1.239675 -5.155909 0.011033595 2.8454604 -0.7022934 -3.3222373 3.1374166 6.8604126 0.97055715 2.973883 4.3145475 2.3215952 -0.913389 0.8061782 -3.8695905 -2.9403458 -0.21228987 1.0823374 -1.4296796 1.6226488 0.6951683 -3.138371 3.2196002 2.4149392 0.47562325 0.61147714 1.0026864 2.1772897 3.2909756 -4.7848277 -0.22831373 -4.649604 -1.0883087 -4.2559094 0.36454695 2.321119 5.0603175 -2.1793394 -6.340725 -1.3295393 1.0741849 1.1755621 -2.3903668 -0.45822012 3.5337975 2.308209 0.7294271 -1.4792154 -1.0566568 -1.4957478 2.7359324 -1.4035809 0.7497481 1.9352812 -2.3454297 -5.3143063 -0.28100148 0.19167863 -0.7553076 -4.5271344 -3.6744525 -0.27479666 -0.7272653 -0.42431343 -3.663438 1.2691519 3.0275793 -4.125022 -3.1564307 -4.389159 0.33700758 4.787753 -1.7596349 4.8199396 1.1437951 1.7839843 4.4434032 3.560051 -3.0579307 -4.0101843 -1.8070811 3.688455 -4.1242685 6.173459 7.514744 0.002020236 1.6394931 6.7372503 0.69045836 -5.641757 3.6447444 4.027141 1.146496 -1.602867 -3.1294675 6.6367936 1.0046253 0.030251518 -1.5965632 1.1162064 5.2761602 7.8421626 -6.1574035 -0.28504467 3.571005 -4.1831207 1.3363135 4.780016 -1.8379967 -6.908837 -0.33803868 -0.9058459 -0.1361098 5.4469285 0.78501266 3.1769075 -3.5522976 -5.6967163 -0.07871884 -2.1326158 -4.7454867 3.7031512 -6.5921836 8.039466 3.6482086 -4.8372154 -0.46725276 -0.46014228 0.58097017 3.4878442 0.8681432 2.2045617 -2.9045088 6.0261164 3.4389777 -3.4993017 -5.79415 7.520276 -1.1069568 -4.2437263 0.9794946 3.2736332 1.1779469 -5.0307198 2.1024501 1.5078475 3.5620825 7.883052 2.9148579 0.1272591 -1.3450842 -6.690217 0.0104442835 3.2525291 2.0476265 0.1005512 -2.6813717 -4.8432946 -6.0223193 1.7945992 4.8602667 -0.035465006 -0.5960136 3.7065058 0.9349092 5.8369055 3.847768 -1.7096997 3.22038 0.9511115 -0.23716599 4.4078665 1.2279357 -5.235683 -0.0919618 1.2755861 -0.65619886 1.6215975 -2.8732686 -6.834509 1.0619022 -7.7571197 0.23535082 2.841603 -0.40353936 -2.8366957 -0.070978686 0.5142881 5.2917213 -3.6459978 -2.3430185 0.8836683 1.560358 2.8099773 -1.2188172 1.0819085 0.65676796 3.6866117 -1.2930108 -2.671838 -0.4603814 0.6311323 -4.4753594 2.138326 1.5860883 -3.4733908 2.397303 5.553133 4.297572 0.9210437 2.4589818 -3.5653064 0.98605955 5.4840364 -3.393528 1.2094809 -4.905921 1.7139521 -3.9097788 -1.3882692 1.5610904 -1.7310835 0.59163123 -0.41626477 2.12444 3.4916244 -0.054950476 -1.1489514 1.4489115 5.01929 6.7289963 7.0839243 -2.8850117 3.1203394 1.8877587 -2.4871721 -0.04415653 -5.0966816 -3.1121345 -1.8125727 2.331697 4.0730276 -1.9948442 2.791709 -0.7506683 2.5322063 -2.0042486 8.172238 0.96181405 4.8510423 -3.2957711 -0.47394317 -5.154495 1.1764686 0.35562783 3.9817147 2.939889	N-(4-aminobenzoyl)-L-glutamate is a dicarboxylic acid dianion which results from the removal of a proton from each of the carboxylic acid groups of N-(4-aminobenzoyl)-L-glutamic acid. It is a conjugate base of a N-(4-aminobenzoyl)-L-glutamic acid.
86290047	-5.9504356 10.659934 -2.1743872 -14.827832 -1.6628644 -24.722479 0.14270727 9.584802 -10.996161 10.918089 10.627948 -19.746834 -1.1456759 -2.3858855 0.12400323 -11.009702 2.1164904 -3.644374 -26.024767 12.200431 -17.896618 -16.802053 -12.114369 -18.838116 -8.177932 11.792678 9.726173 11.255333 -4.3549304 -22.200054 0.3741904 -6.5401835 -0.6955467 20.105328 13.621051 10.309238 -5.7784634 15.756604 2.060702 16.534843 -6.4566936 -2.742028 -5.521295 -3.683181 -20.780188 5.356212 1.6035691 4.789403 -8.224835 17.138073 15.788268 2.169199 6.6380897 12.219467 15.7184305 -1.7331249 7.687288 2.3771977 -4.080696 -9.258461 -0.65239596 -9.1789465 17.87568 13.634291 -15.832234 9.763867 11.202796 4.711129 -1.504212 -0.33224374 4.152623 12.865291 -22.25383 3.0693018 -11.013573 -4.584746 -12.141437 0.33674765 10.7401285 10.94326 -19.000683 -12.071804 -8.004603 14.7803755 13.148445 -5.7856746 10.491567 14.375763 18.02738 -0.45486957 -1.2502164 1.361154 -1.8276091 10.699997 -6.572978 6.1211777 5.120686 -3.97562 -2.5530334 4.906684 9.262701 0.33842984 -16.078253 -8.559856 3.6623814 -5.2038403 -4.8383927 4.9907722 -2.514073 21.07425 -17.238594 -6.5286927 -18.5266 -2.832937 7.8390956 -8.128049 3.2795823 16.191538 5.4197187 20.062572 11.6723 -1.8257291 -12.8463 -2.2523253 11.551309 -24.306484 29.214043 25.00718 -3.338465 16.377264 26.599407 1.1078801 -24.637999 23.139645 26.37181 -4.643319 -0.9105218 -3.1058497 34.22607 4.289733 -11.307717 -4.5312037 7.5529413 13.762285 26.159285 -25.06388 -6.5914927 17.98727 -18.92844 0.5128166 8.812661 -4.277955 -18.160366 9.738246 -3.255486 -4.9634805 23.858152 10.483294 23.009953 -12.150794 -23.383017 -0.120699674 -19.294493 -13.268781 7.9956174 -14.912109 34.090233 16.695728 -14.548539 3.5119624 0.35442263 12.795435 10.7435465 5.7611966 -0.6540954 -11.509509 32.1996 26.054169 -27.32065 -21.25853 11.191259 -4.2904997 -16.972507 7.8278704 13.667402 2.1565354 -8.405174 7.558082 7.1934032 7.6841283 23.31366 16.239702 6.393075 -5.700056 -2.754416 5.0523043 11.427894 7.5172777 2.701371 -0.41491053 -4.9394116 -12.796562 6.586464 12.3769 1.7024271 -7.7742295 13.07388 4.7462754 7.380005 10.577806 5.9120073 9.134427 9.024351 -0.82523215 11.17113 10.959398 -18.006989 4.970754 9.878629 -2.558047 0.71350795 0.2735529 -11.63694 9.709566 -26.028173 -2.1678977 -5.7723804 6.387208 -11.164149 7.959964 3.5341613 8.052567 -18.165989 -5.0816665 5.5208716 7.996544 7.9466543 -1.8901969 -6.8275995 -0.7934579 6.5424185 0.44658953 -5.245859 -5.4353137 4.2844977 -7.009275 3.3280354 -4.0915203 -14.746397 7.2463923 21.082222 7.6890287 0.66183543 16.521189 -6.1950364 0.90565145 15.269431 -12.397323 1.040858 -2.2120504 3.4503384 -15.112181 -3.0973046 0.3646983 3.656497 4.714109 13.293648 8.412085 18.760197 -5.7582846 -5.8968606 0.5484415 7.2427025 9.394232 22.137037 2.6520724 -7.187617 -2.2893186 -1.6441859 -3.8650403 -14.833185 -0.8221058 -3.1265876 2.6388018 18.093359 -3.0086884 2.6534998 2.072102 10.760424 2.7805445 21.094118 -8.426011 18.321764 -10.805798 -3.3401334 -24.131239 4.8204517 5.0986166 20.402414 5.721615	Desferrialbomycin epsilon is a member of the class of desferrialbomycins that is desferrialbomycin delta1 in which the oxo group at position 4 of the pyrimidone moiety is replaced by an imino group. The iron(III) complex of desferrialbomycin epsilon is the antibiotic albomycin epsilon. It is a conjugate acid of a desferrialbomycin epsilon(3-).
45103834	-6.918289 5.423888 -0.02852647 -4.874493 -0.37731615 -13.898804 -10.776645 1.180205 -2.721213 0.9643653 14.472855 -15.356811 0.5443862 19.625187 10.544624 0.022003977 4.981836 -0.14706069 -21.011454 10.948156 -7.025486 -7.9337444 1.7124857 -10.259201 0.40597343 -0.06878264 -2.9071965 13.021549 -4.4000573 -4.360961 2.2255096 -4.634687 5.9150515 6.8459044 1.1863714 7.555672 -0.29129958 4.2758307 1.0956035 -2.7885368 -3.0235984 3.4903877 -3.4272609 -10.884581 4.1321297 -6.556473 12.428087 -6.4922447 3.0469162 12.20658 10.811 -1.1710713 4.1483555 5.412961 -1.2559813 2.4803126 -7.1231213 -4.09151 -6.5483003 -2.9340022 -6.6759295 -5.0985312 -2.7849529 5.6425185 0.5704198 -3.7558334 3.4891229 1.5906932 -1.1686859 6.054157 4.5367026 1.4748389 -0.8282453 2.8976924 -5.394416 -4.5728765 -12.20601 18.132296 11.491632 12.290717 -0.22605586 -7.724452 0.30807406 -0.14196476 2.7753448 -3.2578044 -0.059181213 -3.3023415 19.279232 -4.7159395 -3.5909011 -12.237871 -0.12420772 -0.1748511 4.730725 3.9529586 2.662862 1.5972672 -7.272875 0.41100624 0.74058044 -10.471866 -11.620757 -5.9592648 6.4647346 3.0842774 -1.0703285 -6.9534216 3.9892042 0.5797187 -7.3964205 -5.657166 -6.269949 -1.2106996 12.600488 -5.8252106 0.4438026 -1.0177709 4.00492 8.762457 7.1656065 0.8784026 -8.969253 -3.9374313 12.993456 -12.318386 8.989594 11.800725 -8.407307 1.73121 4.865401 2.8161862 -13.194301 1.7221365 15.989052 7.435478 -3.7050734 -5.6695557 7.221646 9.5786915 -7.233021 -3.1460412 -2.6479902 7.708265 18.95704 -12.592808 -1.3257227 1.4400845 -8.696517 2.2299635 13.111675 -4.258538 -22.602104 4.8489246 -4.7780952 5.8627462 10.202645 2.3205905 2.7183247 -12.786003 -5.9320073 -0.38080126 -3.6413538 -5.496265 15.690254 -4.959581 17.623728 7.9346943 -3.822221 -4.9180255 1.6070253 4.3583155 9.411153 -4.447327 2.9856424 -2.3873918 10.40123 3.938064 -8.687456 1.3802209 6.1270905 -2.6070817 -13.138619 -3.6354148 7.3635535 -2.6110532 -8.737784 5.7439046 1.6066519 3.844294 7.383316 -1.3176522 0.9730376 -0.771369 -9.001417 -0.7717251 5.5685616 -2.953289 -2.1768222 -3.5194778 3.7869594 -9.970271 4.888111 4.904875 1.4523003 -1.0313184 -3.5921202 -3.1156416 6.8018637 4.2723155 -2.0947826 8.06162 -0.0848891 0.76751626 5.1092734 3.7153013 -2.9972825 9.400255 0.1175648 -5.754946 4.4666586 -13.375802 -8.685742 -2.2693615 -11.949292 -2.4657369 11.338505 -3.3795717 0.71248907 -5.770547 6.13847 16.39987 2.9840443 -5.1740513 -3.7732809 -1.3092811 -2.8889575 3.1960065 -2.3241084 -3.4648826 0.8530824 -8.556634 -5.452373 -1.7858366 5.346913 -2.491788 4.3505783 -1.989851 -5.825953 3.5252802 1.0466459 10.282508 7.6868196 1.1247641 -6.3818874 -2.4425123 4.0002403 -8.603857 1.2599319 -8.390634 -1.3776863 -8.309821 -6.3766932 7.856123 -10.378317 -0.46115866 -2.5007353 1.2657987 2.2929444 6.4467454 6.262602 -5.9219356 -2.3332548 13.966915 18.433205 -1.5294523 7.1506534 6.6563206 4.7418284 -1.2725892 -13.80663 -10.633145 -10.128773 12.199431 12.302846 -6.182367 5.506422 0.54565 11.706769 1.2320405 2.1299384 0.8679207 13.323204 -7.0469475 3.9875743 -7.9229565 -0.37536642 -3.9071412 3.7494767 7.934104	(-)-(7''S,8''S)-4'',5,7-trihydroxy-3',5'-dimethoxy-4',8''-oxyflavonolignan-7'',9''-diol is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a secondary alcohol, a primary alcohol and a polyphenol.
85833	1.0371585 0.3323975 -1.7697679 -0.12506533 -1.912198 1.1452506 -3.4370892 0.5769553 0.95998275 3.4584599 2.1454415 -2.4191377 0.7154484 4.4517 1.1213685 -1.8279064 4.9655023 -0.40268758 -5.1741734 1.3930708 0.48107103 -3.3255007 -3.0016243 -0.69967234 -2.4407268 1.3772469 -0.59873784 5.2921276 -1.1074804 -5.0764914 0.2781511 0.21080081 -0.7411846 3.2462907 4.0372167 -0.577916 -0.20191708 2.3579812 -1.9159137 -1.403687 -1.4151845 1.2786939 4.872568 -2.0532763 -2.509345 -1.3611046 1.360376 -0.8077426 0.086071074 0.87961435 3.0238168 -2.4544659 2.43661 1.0125282 -0.5170065 2.092228 0.21994406 0.5159723 -0.5395256 -0.9178834 1.976393 -1.9051087 -1.2456305 4.8029065 -1.6286021 -1.1347156 1.0612115 1.7409549 -0.6197132 0.10695167 -0.9460895 1.5426062 -3.7368069 -1.2943642 -0.62041503 -0.4628102 -0.06431847 1.6729715 2.1666684 3.4009676 -0.35768536 0.2241424 -0.2622531 5.263436 -0.7940659 -1.6153054 1.4287889 -2.4056532 4.0379677 -1.3767897 -0.77007157 -1.0390264 -0.4027089 0.14594565 0.6262126 1.9299028 0.8757727 0.96979225 -2.2939184 0.06768367 0.9512502 -3.8399384 -1.4152384 0.953727 0.52129066 2.2034614 -0.13105595 -2.897031 -1.2634999 2.92147 -2.3314047 1.9736305 -0.95535505 -2.4968493 1.8324054 -1.3348699 0.8993645 -0.58029705 1.2912452 4.050936 1.6823548 -0.5331823 0.40223134 0.27259988 2.5949838 -4.6839547 3.7437747 -0.17754492 -0.1748037 3.8783233 2.2890298 -1.526685 -2.696845 -0.024664909 3.4196455 1.0442582 0.5475574 1.0287125 3.2381248 3.8541021 -1.9120512 0.35103428 1.0329581 0.8080219 1.7107283 -3.9195604 -4.0234985 2.2798302 -3.9943287 -0.29964623 -1.3192084 -2.5918388 -2.969975 1.1413726 1.200107 -0.62461346 0.58263755 2.9812427 1.377169 -1.4939283 -0.90787244 1.0486451 -1.1167067 -0.8600121 -2.2025833 -0.7592602 2.6567621 2.3605924 -1.6634829 -1.6600558 -0.2917932 2.0117867 0.7662937 -0.4293067 0.050773136 -2.093056 -0.003439352 1.6911398 -1.6259996 -0.4526723 0.13114102 1.7938471 -0.8322577 -1.8569515 1.7451994 -0.0868757 -4.6398306 1.9588429 0.75881445 1.0988765 4.3237743 2.1949158 -1.1755873 -1.7721739 1.3925002 -0.6741188 1.1847328 -0.20005281 2.2083607 0.68761134 1.6270541 -1.3361591 2.2798285 2.7183113 -0.41515905 0.18336716 1.1529808 -1.1427425 1.5526597 1.1493384 -0.16051126 2.8626027 -0.98393273 -2.5593214 2.4203055 0.7899619 -0.26472312 2.1454363 0.56060374 0.6550885 2.8074749 -1.7569137 -1.6106693 -1.1628702 -1.4226975 -1.3616251 -0.47023106 -0.70053667 0.9272108 2.1868165 -0.21981357 2.530666 0.45579872 -2.675535 0.4882072 1.370767 1.1573107 -0.11760481 -0.2145398 -3.6429949 0.12397902 -1.019363 -1.4398091 0.6149444 -2.5171657 -0.7683689 1.304994 1.4730325 -2.1450207 -1.3905187 0.10973862 1.7292845 1.3330063 0.29805422 -0.15824567 2.3474817 2.9188404 -2.8364913 1.3166903 -1.9407771 -2.6187906 0.34363747 -3.7916458 -1.3494815 -1.4793704 -1.6045533 2.3651285 0.41236898 1.4266874 -1.7136964 0.6103695 -0.7649413 -0.0778747 5.9308643 2.4346716 -2.553092 0.62035525 4.181366 -0.18088455 -2.5747714 -4.8342166 -1.9588106 -2.591214 0.23223379 1.0386137 -1.3882108 -3.3621223 0.66952384 2.9051206 1.991194 2.7636957 1.3255273 5.3002906 1.3129162 -1.1279266 -4.757884 0.9849366 1.1690172 1.2215599 2.9583554	(2,2,3-trimethylcyclopent-3-en-1-yl)acetonitrile is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a 2,2,3-trimethylcyclopent-3-en-1-yl group. A powerful fragrance compound with pine, rosemary and hay-like tonalities. It has a role as a fragrance. It is a nitrile and a volatile organic compound. It derives from a hydride of a cyclopentene.
15942876	0.148975 8.826253 0.6371322 -2.3062873 -2.7852442 -9.689101 -2.3867502 2.8776577 -0.066248395 2.0213535 5.7863517 -5.996013 -1.5263836 3.191243 0.080690056 -0.24116918 -0.19432177 -1.1798546 -11.699153 5.056083 -6.44641 -7.0401225 -4.079081 -4.2606144 -5.122229 2.4892788 1.6768063 4.8296366 -2.4219444 -6.1268296 0.36833394 -2.5118496 -0.9558588 4.208638 5.9052625 4.4141297 -0.52371794 4.501265 -2.9691486 1.7973539 -3.8994598 1.0802219 -2.8568363 -3.3266404 -4.7689586 1.8965195 1.3994253 1.8739015 -2.074671 3.9678144 6.497624 0.81903166 2.257651 2.8644295 5.6232886 -0.32239658 1.6467757 2.299477 -2.864073 -3.6592913 0.53256136 -5.9038954 5.964773 7.1885777 -2.2002575 0.7446382 3.5006928 -0.3629596 -0.17289427 1.622738 1.7279501 5.703322 -6.2993436 1.9516041 -2.326985 0.44901267 -5.5559406 1.803003 1.3402777 3.7020228 -3.0053315 -3.6059885 -0.28310946 1.711007 0.98283356 -4.589711 5.4488587 3.057384 6.8828115 -0.32115322 -1.7256556 -3.4760337 1.1528957 1.2566053 0.3714162 4.2764206 3.7218227 -0.04967267 -0.6149381 0.44729584 5.6858907 1.7367142 -4.98484 -4.553503 -0.41802576 -4.2748857 -3.2193456 3.742841 0.8449545 2.3361115 -2.646463 -4.761234 -4.190759 -0.0210938 3.8700066 -1.5202398 -3.0109296 2.0406406 3.1912751 3.5741367 3.0766263 2.7867606 -8.205073 0.60180485 1.8052311 -3.725388 6.4607525 8.282086 -2.6965332 3.213858 3.983234 3.6160011 -6.225421 4.1198354 7.9759426 -2.3981676 0.7180602 -0.45392305 10.094336 1.6817429 -2.2205112 -1.2137202 -1.2349358 4.448341 8.162505 -9.273415 -0.63739336 4.9039845 -3.040294 1.4302447 2.5213144 0.54402995 -9.256366 1.5303302 1.8872002 2.7228532 5.910257 6.1151724 6.7730103 -2.820446 -5.2009983 0.86981004 -3.893546 -3.5282812 2.0491848 -0.7664123 9.050457 0.05787383 -3.2078016 1.786456 1.3161095 7.2212734 3.3179507 -2.2692652 -3.694673 -0.0023472607 10.130933 7.1611814 -1.3886232 -5.9907646 -2.2816896 -1.1019075 -6.0704546 1.8715749 3.2859898 0.5342683 0.6500269 -0.6273084 3.2572532 1.7296596 3.0659842 6.140268 2.6725194 -2.802927 1.3444781 3.0851445 3.4294963 1.2016596 -2.354078 -1.8870156 -2.7785819 1.1732823 4.6007404 2.7792032 4.197711 0.6333654 -0.99957436 0.8269284 3.766228 2.413628 4.9960794 -1.557508 -0.9815645 1.4160266 -1.0080872 3.3696957 -2.8398824 2.44125 6.3972373 -1.5848691 -3.0108197 0.55620325 -0.13789679 3.5751889 -5.490538 -1.6741306 -2.9805617 3.1609013 -3.9052281 3.7303333 0.9277089 3.9459567 -2.6170301 0.4543002 2.4994192 -4.0612235 2.582607 -1.3673381 -4.2660227 -3.485062 0.081475936 0.95221615 1.802064 -2.4105287 7.12276 0.53839314 -3.5999641 -1.579357 -0.41896802 1.7488856 3.757733 1.9001088 0.32583067 4.020884 -0.16382149 -0.26821458 1.0568144 -3.7855575 -1.104516 3.203584 1.8087561 -3.1159766 -0.62707925 -1.5183526 1.4727874 0.9072695 3.4724865 -0.35557106 4.072893 -5.1774297 1.9737923 -0.22890909 -2.0970762 -2.503684 7.42747 6.8050847 -1.953905 -5.7395973 0.87725884 1.284949 0.69086236 -0.27007705 -1.1817415 1.5639869 6.982974 -2.8729653 -1.2749493 0.9575157 4.6067963 1.5110735 3.8343844 -2.368943 5.8855443 -7.163507 -1.3924494 -5.8486857 -4.3465443 2.0893688 4.533009 3.3669832	1-deoxy-D-altro-heptulose 7-phosphate is a sedoheptulose derivative and a ketoheptose phosphate. It derives from a sedoheptulose. It is a conjugate acid of a 1-deoxy-D-altro-heptulose 7-phosphate(2-).
518900	-1.142805 2.211069 -0.3995874 -2.4134572 0.6519149 -4.8546 -2.5390391 1.1540489 -2.4956899 1.2680486 2.9060695 -3.5559664 1.677442 3.5922434 1.9041307 -1.0324318 2.0553007 0.8171449 -4.633587 2.486357 -2.0450697 -1.7828965 0.83023405 -4.294873 0.86123127 -1.037586 -0.37848943 3.8529975 -1.8115004 -1.944942 -0.657848 -1.6764596 1.231417 1.7985128 -0.14637792 2.566794 0.1775203 1.9694123 0.53649366 1.4098657 -1.4439347 1.4088122 1.4305422 -2.5805335 -1.3929617 -2.273636 3.230514 -1.1388649 -0.33257163 3.2697096 3.47679 0.6973858 1.7477683 2.3351784 -0.76491475 0.23917004 -1.4739244 -3.4767475 -2.0475547 -0.25894815 -1.9832993 -1.2101561 -1.037503 1.4693923 -0.86831766 0.3204783 -0.31819448 0.03946086 0.23051132 1.9757973 0.23430637 1.5513815 -0.761855 1.507075 -1.0716786 -1.7913328 -3.377587 3.573149 2.3658776 3.574176 0.37714952 -2.6658094 -0.31862372 0.1511806 0.73147243 -0.6915709 0.13304603 -0.6055064 3.750025 -1.6086675 -0.36615872 -2.0207205 0.3561228 1.2108876 0.76562154 0.6300379 0.81820816 0.040722027 -2.701313 -0.9622816 -0.27423674 -2.7147498 -3.602524 -2.4964533 1.6343031 1.0273476 0.10802265 -3.789832 0.9211232 1.6382663 -2.0970848 -2.380654 -3.290535 -0.93870014 2.7065327 -1.3441851 3.0732226 0.074329294 0.48946017 1.9574628 1.4858445 -0.2846008 -2.593239 -1.1351635 4.092676 -4.4754796 2.3048162 3.6235797 0.74363744 1.397967 3.2462502 0.4684532 -3.7157917 1.7091724 3.1423337 1.8719829 -1.0518378 -0.72849363 3.0328915 2.3938894 -1.8120008 -0.044390872 -1.357181 1.5859592 5.968132 -4.6017685 -0.82908314 1.1964111 -3.615793 1.8237213 4.4747043 -1.9903924 -5.8265514 1.1486391 -1.6927645 1.2165457 2.5454905 1.2166946 2.2159011 -3.8179016 -2.9815888 -0.4527813 -1.3045329 -2.2702434 3.0051112 -1.750046 6.6585126 2.7686653 -2.553082 -0.95795876 0.9380053 1.4273171 3.0239463 0.6159295 1.4472009 -1.637636 3.5871644 0.8215527 -3.4822767 -0.7273975 4.6964498 -0.68350625 -3.348061 -0.35447156 2.704941 -0.15252225 -3.9853752 1.2770647 -0.6236759 1.2513779 3.686461 -0.17633426 0.92483723 -1.4492946 -2.6571505 -0.6002659 2.9118977 0.5414579 -0.044549733 -0.668293 -1.2361293 -4.124364 1.1761935 1.8207238 0.28850454 -0.044249505 0.7387476 0.3569374 3.1370702 2.7835708 -0.90950954 2.4322236 0.9964668 -0.91985846 2.075052 0.83409846 -2.8358555 0.77629375 1.0595511 -1.7018307 1.0600336 -3.0665255 -3.5078 0.27226552 -4.670273 0.89947456 2.940167 0.10853703 -1.4572428 -1.6927704 2.3203924 4.661919 -0.34430835 -2.0476053 -1.0062264 0.9823858 -0.19343477 0.016163185 -0.41989577 -0.71647376 0.4754901 -0.86778057 -0.92922175 -0.028787106 -0.3503979 -2.2470238 1.2490838 -0.14405945 -2.223066 1.1578506 1.2029755 2.6048295 -0.096126914 -1.1702956 -1.3750799 -0.04599589 1.7941039 -2.2868285 -0.34153634 -3.1176558 -0.34129322 -2.8194551 -2.3795855 1.4308708 -2.5323517 -0.7977365 -0.94966674 0.49009064 0.66815305 1.646707 0.15867724 -0.8460829 0.9385975 4.838783 4.707335 -1.6595075 1.102291 1.929632 0.51741713 -0.07376605 -4.836967 -3.214567 -3.2508607 3.2297964 2.76809 -1.3157928 3.5421531 -0.7399798 3.4922285 -0.6091879 3.064412 0.454107 4.0133305 -1.484842 0.5151337 -2.7148705 1.5824261 -0.91796243 1.172494 3.1732173	Methyl 2-(4-hydroxyphenyl)acetate is a methyl ester resulting from the formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with methanol. It has been isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. It is a member of phenols and a methyl ester. It derives from a 4-hydroxyphenylacetic acid.
91847012	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442667 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.5693817 4.1598706 -0.91398644 4.832706 -6.645314 -19.856472 8.586226 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0.8487171 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.43328 2.3817832 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633098 4.9739304 -0.2863654 16.601707 4.9956794 -2.291647 7.808334 -0.5915653 11.877016 1.086219 -3.6905894 7.6389885 -2.7648544 -0.8725941 3.1252842 -5.8152423 0.50751036 4.383422 -4.437411 -0.54989594 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.454161 -12.579928 9.074044 -0.73656255 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844388 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.043358184 8.8116045 3.7954543 -0.40315825 2.1368506 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.6749847 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.32535 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997386 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.3643928 -2.460676 1.2909333 8.137972 8.710623 -1.921868 -0.29101917 -9.155352 1.3946896 -8.078786 -0.42089662 0.3279086 -3.907982 2.8614953 -6.4648128 2.2520626 -1.2114959 4.9758472 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600442 6.1438656 2.0800614 -1.5055801 -6.408725 -2.9119558 -4.565031 6.165231 -0.7567419 1.0560912 3.137231 -5.600255 -1.9175832 -2.312533 0.45931488 7.3982625 -2.7152824 -8.305139 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587898 8.599746 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511875 -1.9634633 -0.5530569 7.0604153 2.4884422 1.3616647 -5.3159018 -1.600214 -2.83245 2.7711592 2.6155043 -5.8709855 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.312571 4.0227675 -6.888741 -3.7220259 1.6996773 -0.09850146 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545533 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781816 0.26579568 7.218932 -6.6903243 -5.2253346 -4.1757736 9.667438 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Alpha-L-Fucp-(1->2)-alpha-D-Galp is a glycosylgalactose consisting of alpha-L-fucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-galactose.
7016065	-1.306068 3.4777408 0.42318916 -4.860424 -2.5587862 -6.5858264 -0.24386036 1.0644319 -1.7355245 -0.13126966 2.7658033 -5.071768 -0.53584236 -1.3817942 -1.5298884 -1.4714844 -1.1655958 -1.6039139 -6.769656 3.4581907 -4.6581793 -4.518868 -1.9953877 -3.6842213 -2.6470232 0.9618436 2.0380116 1.5733618 -1.5282215 -3.8174093 1.2832947 -2.7060752 -0.03352563 4.0680385 3.219491 3.4811473 -1.7467408 2.7002013 0.07007079 5.006448 -1.8601754 0.2804687 -2.0508409 -1.3363597 -4.727253 0.3157979 0.04156964 2.533915 -2.1900346 4.7170353 4.0038247 1.8011203 -0.2676494 2.302734 2.939085 0.5384455 2.9822323 2.3410928 -0.25304726 -2.7551177 -0.63961077 -3.7823212 4.9301844 4.1342773 -4.242636 2.5591981 4.53599 2.4824042 -1.1808487 1.0834072 0.52949286 4.41384 -4.0897474 -1.1841371 -2.5112069 -0.6034912 -3.2449963 0.5959226 0.41526228 4.2303123 -5.047765 -2.4511564 -1.4532579 3.7580569 3.4494233 -3.287554 0.48154226 2.9617124 4.7259574 0.31498933 -1.0601791 -1.877299 -1.5312834 2.8439667 -0.3625933 2.7212067 0.6139397 0.61711955 -3.387851 0.92611414 2.7599647 0.49201378 -2.6597414 -2.9133756 0.71822965 -2.9416113 -3.0743234 2.2457628 -1.082879 1.6749728 -2.458755 -4.0918164 -3.1310847 0.38324735 1.9883578 -1.564168 0.124922246 3.7439535 1.9566913 3.3869953 0.9131762 0.38531765 -4.28683 -0.2834163 1.7207383 -3.2903306 5.822013 6.2445755 -1.9642198 0.33448863 4.942004 1.7426143 -4.1674447 3.4698095 5.3334827 -1.0864797 -1.897409 -0.3407176 8.547384 -0.3195667 -1.2804345 -1.3897517 0.568653 3.4614835 6.637853 -6.8763795 -1.6466255 3.5070322 -2.879014 0.15572509 1.3115003 -0.55514127 -4.512524 2.4960678 0.54430455 0.6917372 4.918424 2.827113 3.9717112 -2.5919588 -4.3970222 -0.15727566 -1.5513422 -3.4863608 1.1349812 -3.6693327 7.954247 1.8119805 -2.077115 0.3116808 -1.5977044 4.0750732 2.06675 0.17219311 -1.6793376 -1.3445275 8.024636 6.389228 -5.483555 -6.88271 1.703089 -2.2078078 -4.414329 2.3754482 3.8200505 1.8613279 -0.617552 0.41248545 3.184245 3.036912 4.2910724 3.927512 1.9163935 -3.0701995 -0.52562857 0.815276 3.0835943 1.848675 0.6755655 -1.4302825 -2.0190678 -0.5970651 1.8119568 3.2042165 0.2547086 -1.3131446 2.7712889 1.1250945 2.8936694 2.3527956 2.6293092 -0.21364698 -0.45972043 0.6722109 1.1742752 2.9703162 -3.9125364 0.67414635 3.4637418 -0.041325003 -0.519156 1.1499531 -2.1383078 3.0550997 -5.728635 -0.13051787 -2.7377315 2.5169098 -3.7591724 3.3467607 0.7290102 2.7913127 -4.1490107 -1.2339966 2.1250157 0.3331453 2.08116 0.05977135 -2.183002 -0.68079865 0.68047225 0.5624398 0.2671809 -0.5401517 2.8428776 -2.1461253 -1.9987717 -1.3226706 -2.9174209 0.872445 4.6434345 1.9907298 -0.9416481 2.8345428 -0.9974295 -0.29599008 3.4978106 -2.3583283 1.4449525 1.1899164 0.06537151 -3.5800407 -0.35426128 0.6722615 1.2016475 0.6858823 3.5569952 2.1072032 3.9991672 -3.189669 -0.20621708 0.09465956 0.041737527 1.4415426 5.431369 0.84343207 -0.4316483 -0.7416205 -1.4346931 -0.71443284 -2.5286636 0.31150237 0.49772084 2.1790133 4.8223934 -1.3000606 -0.41392326 1.6452314 2.589215 -0.6830022 6.2703896 -2.4208345 4.1890464 -4.1317453 -1.9453938 -5.465602 -1.2292621 -0.48056707 3.289908 1.6939505	Thr-Ser is a dipeptide formed from L-threonine and L-serine residues. It has a role as a metabolite. It derives from a L-threonine and a L-serine.
10019350	2.2612793 2.6883972 -0.24724224 -1.0034308 -0.3593911 -5.341801 -4.980651 -1.4844308 4.218028 5.097652 2.5354993 -1.5266955 -4.73571 6.607586 1.2604327 -0.60670674 8.156678 -2.032212 -12.610279 4.7206244 -3.8084893 -10.385814 -9.71504 0.1705274 -7.3083405 2.2504444 -1.3309997 10.096033 -0.11101814 -6.0891323 3.0551515 0.14980325 -0.631649 4.871435 11.388671 -1.8607242 -1.9934676 7.975274 -4.182138 -2.2132156 -5.12735 2.9553888 6.723178 -1.3346312 -0.9983119 -4.772315 0.10554828 -0.30420274 -0.58615565 7.870973 4.2344427 -4.2052774 5.981828 -2.401774 3.455262 5.769876 -1.9581293 5.9549828 -1.6082915 -0.561292 3.800711 -5.0112853 -0.082485914 10.253613 -2.6057441 -1.6019068 3.3458626 3.3754318 2.668878 -3.180719 -4.5141582 1.8908932 -6.5452256 1.3808779 3.3133368 -3.3238964 -4.519425 9.28497 1.312031 5.107839 -6.8546653 -0.63363093 0.23049045 6.298901 2.723863 -6.1944366 5.091967 -2.8596916 10.130118 -4.1019173 1.6454575 0.51975405 -2.8831542 0.81746924 -4.590538 1.5246816 -0.103842 1.0778571 0.40621555 -0.7721813 4.176753 -5.270111 -6.3694725 0.5798636 6.647584 5.5803227 -2.0613382 -6.430193 -3.434608 6.408307 -6.1919093 3.2870204 3.0530803 -0.7738514 10.330637 -5.9712048 -1.452412 -0.2663873 6.029029 6.228233 2.2053976 4.0021276 -5.4902143 -0.9369437 6.4003315 -14.493082 11.0297575 3.8210251 -5.2252836 8.230011 1.8619944 1.0814439 -8.265705 8.394479 11.721648 1.9580238 4.2743125 2.4847577 8.33732 8.010234 -3.7672992 -0.2718929 0.8936054 3.641106 3.8456304 -4.7781487 -5.845408 9.82604 -8.51643 -1.0737405 -0.47766393 1.2740802 -3.9607072 2.972166 0.937199 -0.030456707 7.6335154 5.6911883 8.034411 -4.3715534 -7.735979 0.5455149 -5.8355255 -3.469887 -3.2072372 -0.6476408 12.582927 4.685232 -5.964378 -1.1257147 2.6683204 5.8032727 1.6981605 -0.9628683 -4.49686 -2.761132 3.8848624 6.886081 -3.2549174 -0.6766572 -5.6377425 3.3689435 -7.460151 -1.3159367 4.425872 1.1108978 -1.6141253 -0.649539 3.6889403 1.5222596 6.407265 4.6520433 1.538507 -1.2302525 3.4882777 0.7602183 4.380541 0.9202963 3.838662 3.3454738 0.5902806 0.31396103 3.4181828 9.786873 4.5585814 1.3293461 1.0066521 -0.40248632 -1.0014383 3.9521239 -0.536874 -3.6422992 -4.2838006 -8.5927105 -0.3029274 4.5891886 1.7122991 -2.0283375 -1.7235957 0.8207681 2.4106526 -5.007202 -1.5025058 1.8466086 -2.1250818 -6.134526 -5.88713 0.17877927 1.1247835 5.697779 -1.0060264 -0.33218405 4.0713916 -0.04880786 0.32740262 2.3761983 5.2110114 2.2988913 -5.7307897 -7.3243866 -1.9286876 -1.1025673 -3.8563874 1.2968117 0.27401674 -2.0428736 0.51674706 0.8666382 -2.371222 -5.7139115 3.747346 1.111239 -1.9390349 4.9018188 1.8810294 6.212566 3.7404373 -6.93902 -1.4386308 1.0825543 -5.710282 0.6166324 -1.8836716 -1.3716639 -0.69300616 -4.948985 0.6580083 -1.3013893 5.502575 -0.32654357 -2.2502024 -2.3501549 -1.6407921 1.5290327 9.240825 1.8419261 -2.064879 -1.7611148 -2.2528703 -0.6002446 -6.4336605 -4.302592 0.8325615 3.69973 2.5568237 -7.0438304 -9.722937 -1.6867 9.655934 3.2948918 2.4912422 -3.1410594 13.323854 -0.41413432 -0.67385405 -11.098374 0.39604425 -3.4373748 0.6958158 5.175509	Beta-aminoarteether is an artemisinin derivative in which the lactone of (+)-artemisinin has been converted into the corresponding lactol 2-aminoethyl ether [beta (S) configuration at the new stereocentre]. It is an artemisinin derivative and a primary amino compound.
11201358	3.3952248 7.417078 -1.6746297 -1.6856408 -7.731923 -8.729075 -4.7300406 -0.36963344 7.1048384 8.538312 5.692683 -3.2281916 -2.288702 11.619346 3.244034 -1.5779252 13.613608 -3.6846576 -16.02089 5.204912 -1.327456 -14.85035 -11.33371 1.9380589 -8.641272 -0.7672614 0.6860622 11.539014 1.6003898 -6.4745345 2.715918 -3.7920692 -0.89388597 7.859593 13.061271 -1.651269 -1.4013659 7.7964535 -2.9746454 -3.156458 -6.1139007 6.3982754 10.361202 -5.168057 -0.9681674 -6.054106 0.04034762 -0.69553906 -1.6834882 6.48845 9.025149 -7.6065216 6.8256803 1.4402939 5.562331 8.405617 -6.230623 6.0627427 -2.8917866 -0.21299717 8.420722 -5.430548 -5.6560464 15.110693 -5.312586 -2.035983 6.4316382 5.672558 1.9527678 -3.4294384 -3.942974 1.7669759 -8.276683 0.9487154 5.102188 -1.4827662 -6.9867225 11.41102 4.75936 8.608353 -5.0530915 -0.9399646 1.109222 9.405286 0.5904459 -6.6963854 4.695611 -4.4366164 11.320223 -4.8625712 1.6233959 1.7905178 -3.2648268 1.4864357 -6.4653254 2.8967302 4.414619 3.133502 -3.9407933 -4.039232 4.513861 -9.267993 -10.769357 1.2173718 9.506844 5.5925274 -1.1924379 -8.416108 -3.9225106 5.9970813 -5.043181 4.130955 3.425584 -3.6554706 12.48751 -5.583392 -1.7636341 -0.6990082 8.204655 7.749229 0.7394863 2.4477267 -5.2613053 -1.9092603 8.241922 -14.683368 11.014681 2.9771185 -4.886728 9.119439 1.2188545 2.2853162 -12.848817 7.147231 16.755512 4.2053404 4.8939214 2.3222558 10.854828 11.804543 -2.6297336 -2.9889755 -2.023426 2.3545437 6.8208017 -7.3673573 -7.922561 7.119208 -8.498085 -3.1874888 -1.1525836 0.16172482 -11.842999 3.9772053 4.262302 -0.14998713 8.071662 5.95407 6.1549544 -6.6200056 -8.908654 1.9914128 -5.034806 -3.482846 -5.3119936 -0.6156918 17.99243 7.6016884 -12.850994 -4.1431293 1.8614528 7.9614773 3.888305 -0.08666356 -4.280345 -2.5651433 3.8374317 8.649556 -0.075581 4.5075464 -5.561468 3.101095 -10.847808 -1.4827042 1.8729755 -2.425333 -8.43401 2.3702936 3.0261545 -0.55514216 7.4547825 4.1817164 0.7534255 -0.6778177 4.9124966 1.2155638 9.9411955 -1.4279759 3.5980875 5.8291955 1.6705463 -2.1337006 2.9332848 11.484915 4.3362036 1.3010458 5.8794966 -3.1826649 5.4331617 6.1019936 2.4681072 -1.2131091 -4.683601 -9.8853245 1.3771003 3.2223089 0.93607247 -0.620763 2.2344368 1.9235363 2.1630688 -6.182105 -3.0069063 3.7929783 -4.9343824 -7.148001 -3.6687863 0.25032634 3.7846375 4.6038394 4.0221233 2.518364 5.4775906 -0.855304 0.049603537 2.471525 3.437686 -0.11789468 -7.022434 -9.565508 -3.625505 -1.8175899 -7.7811017 1.7588634 -1.572262 -4.5110836 0.10262718 0.87672 -5.377352 -8.143557 4.232301 3.2611732 -4.3078675 3.4259698 2.690029 6.815234 2.6630487 -5.342891 0.41749308 2.048027 -7.7640877 -1.1566013 -2.6833518 -1.7954103 -5.8270626 -4.687612 2.8250942 -0.51842844 4.746948 -1.3517859 0.9165575 -3.419834 -2.7995753 8.909936 7.433016 -0.36451823 0.7218012 4.723636 -0.9882909 -2.3727603 -12.270294 -4.1085734 -3.1022522 5.3525176 1.8634715 -7.905515 -11.386227 -0.9248277 9.90057 4.7701745 3.7001586 -3.9532614 16.97635 2.3505833 -2.3955781 -14.347997 4.8752484 -3.6875799 2.6914797 8.231462	Bielschowskysin is a diterpenoid that is isolated from Pseudopterogorgia kallos and exhibits antimalarial and anticancer activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a diterpenoid, an acetate ester, a gamma-lactone, a cyclic acetal and an organic heterohexacyclic compound.
65211	3.018477 7.86007 -3.3072875 -7.435292 0.47434533 -4.1185403 -10.9971695 6.96868 -4.345968 3.620287 12.798297 -12.017449 1.881921 13.3003025 6.5234184 -6.867306 7.2884035 0.09215997 -14.942222 5.0106134 -5.31478 -5.5731587 0.24825251 -6.784518 0.736443 -0.29979873 -2.0452797 8.937184 -4.505065 -9.670819 0.68243825 -1.6293288 2.3535178 7.5258074 1.9731475 8.0250225 0.6147845 7.1299157 2.5636353 -0.6787996 -2.247604 2.1782405 -0.21856722 -11.194901 0.6814291 -1.1992137 10.226499 -4.6697516 1.8187561 9.14304 9.328228 -1.8969152 4.314085 8.066105 -0.5769323 -1.4087442 -3.7334602 -8.1199465 -6.445123 0.003789544 -1.1956077 -3.783337 -0.99339354 3.4334154 -1.3822701 3.064334 1.0964245 3.8843842 -1.6776564 5.1740146 2.7578425 -1.8781297 -5.1965723 -0.51254284 -3.5011787 -1.3261211 -8.182671 10.96889 12.050576 11.805631 -0.05716741 -3.8125527 1.8052772 5.5886345 -0.16896799 -1.2451967 0.3090301 -2.8443048 13.320162 -5.143494 -2.4891806 -3.913149 -1.8489127 0.1661877 2.8406549 2.4418807 2.7097673 1.5380756 -3.3895104 2.5577135 -3.8716123 -9.346109 -7.9589944 -0.95457673 3.377301 1.2527094 2.2529213 -7.951091 2.2374928 2.2624688 -6.385002 -2.049102 -6.1295266 -1.581128 8.404329 -3.7305572 2.921646 2.0638876 2.8923252 10.264882 7.8432984 -1.3742557 -5.3236036 -3.6048582 11.394755 -11.1494055 9.533427 6.43148 -0.70655227 4.9094925 8.97357 0.46577412 -11.7792845 5.4818826 10.98386 6.164016 -2.4525156 -4.3861217 6.3323183 12.869151 -5.34795 -3.927007 -5.723692 4.3100905 12.251322 -11.410832 -3.343451 3.9681072 -10.691926 1.8684897 9.84313 -4.1867185 -18.203783 4.187958 -3.5288656 -1.3816203 6.1988125 3.4784656 1.9952241 -11.287347 -4.4280977 -1.2928323 -7.9273624 -4.5334096 13.022974 -3.8946922 11.452175 9.285283 -6.7916694 -3.018167 1.1468455 3.2520714 7.7252684 -0.592047 1.9523517 -3.337322 9.472876 4.638577 -5.7256546 -0.63267094 8.041671 -0.057813495 -7.6562123 -2.2332003 4.165271 0.72851646 -10.374216 6.97891 -1.0136653 2.1558793 6.0588064 0.3339355 -2.6030996 -0.69624853 -7.033768 -6.504393 2.139483 -1.6286196 -0.646555 -0.7782338 0.19929624 -11.045674 0.40884286 5.682623 -3.6000972 1.3826526 -0.32701388 -2.5449774 7.6110096 4.403031 -5.514178 10.891923 4.2429676 1.1507858 5.8577433 2.6846998 -2.0648608 5.724201 -0.38553888 -3.6770797 1.4856106 -8.830401 -11.102868 -3.5301554 -11.277288 1.7891558 10.509751 -5.999754 3.6507065 -7.0959024 4.444932 13.570756 3.0749643 -7.1006083 -3.3767402 1.6476594 0.4193771 1.2114183 2.836858 -1.5147246 2.3346908 -7.757988 -4.9921384 0.62560165 -1.5069705 -4.9253283 8.653352 0.86387646 -7.0732503 3.5827203 2.6473866 7.5861454 9.29688 -2.5219893 -4.304894 -1.7492929 5.485959 -3.4687464 1.8319211 -13.529447 2.482626 -3.6995804 -9.413602 4.766688 -7.677809 0.90208054 -2.093251 0.08213109 2.3370686 7.4567647 4.2372527 -4.3937373 3.6231906 11.522774 13.033377 -7.2732773 4.997303 7.2891765 4.668304 -0.5928719 -10.775082 -9.868976 -4.9719553 11.463289 8.587005 -2.624899 5.5898147 -2.0470552 8.116687 0.8881651 3.1476803 2.9035876 9.278232 -6.4870963 4.252654 -8.182557 1.9149543 1.5415057 -2.0641613 7.2250056	Rhodamine 6G(1+) is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.
5281676	-4.7816477 1.2817123 -1.1596768 -2.1181862 -0.75352174 -8.534719 -5.934166 0.11553383 1.6209817 0.16209842 11.004178 -11.1342 0.00870017 17.17205 9.776964 0.3911773 6.9590087 -0.13803862 -15.200631 8.015704 -3.1233964 -6.5275903 1.8723208 -6.143484 0.30686486 -1.2927415 -2.161361 10.678795 -2.71582 -2.0157979 2.0361423 -0.7094966 5.6787243 5.6511407 1.8662393 4.964009 -0.85703844 2.9164991 2.466355 -3.8616412 -0.11378762 2.9271572 -3.6624904 -10.136865 5.9821787 -5.677743 9.171636 -6.8109393 5.044255 9.10924 7.0341873 -2.67939 3.6504874 5.719817 -0.9065722 3.7600565 -7.077676 -4.2128444 -4.2683725 -2.987821 -4.7152915 -3.6540933 -4.0364785 4.2435694 -0.35685036 -4.7195153 2.4064932 2.1713905 -0.5874515 6.4310565 4.4424763 -2.8605988 -1.1667465 1.8566809 -3.2385125 -5.573724 -9.777217 14.603403 9.954054 10.116134 -0.4930548 -6.0575595 -0.9825459 0.17405105 3.1031868 -1.2010775 -3.1847992 -4.7515097 13.938972 -4.5575027 -3.0022984 -6.3768387 0.8327557 -0.23814903 4.4622602 2.0124266 3.4566116 0.5019346 -2.4113617 0.15845361 0.3486886 -10.247541 -8.731819 -2.7172422 4.838411 3.8755357 0.3347485 -8.011518 3.2667825 -0.6132379 -5.5952816 -1.6275787 -4.7990103 0.27265334 8.69761 -4.00783 0.4723156 -2.033035 3.3328433 6.894451 6.991744 0.9268691 -5.1166883 -2.2668736 9.497071 -9.583532 7.5000257 5.0424724 -8.422291 3.1259208 2.8483443 1.4708387 -10.405704 1.3433332 13.19735 7.578959 -1.8905389 -3.02336 4.869724 10.455932 -6.2180734 -2.9778173 -4.594817 5.0644526 11.59382 -8.897631 -2.000413 0.062945515 -6.054407 1.3773389 9.0424385 -2.630837 -16.846214 4.5745964 -4.3068433 5.304962 8.34389 1.1334093 1.2049395 -9.378681 -5.6896353 0.85571736 -2.2355201 -3.5232594 13.2097645 -4.5847535 12.434448 7.589512 -3.311124 -4.4206405 2.6067119 3.975092 6.489403 -2.9495428 2.4265654 -1.4306599 5.176876 2.9682136 -4.885953 3.5074525 4.002683 -1.930606 -9.809468 -4.862476 4.725926 -4.209425 -7.2824283 5.3846593 0.43487948 2.1251762 3.2439594 -1.7268927 2.4177563 0.67099094 -7.1117663 -0.9591268 3.836881 -4.8301225 -1.459945 -2.2111926 2.6801462 -6.987421 3.5570624 3.8216815 -1.4405384 -0.7386505 -3.0703108 -1.8256524 4.062022 2.345487 -3.954196 6.189172 -0.23508133 -1.1845505 4.67524 1.1510502 -0.89867705 7.291108 -0.94593155 -3.4377992 3.7050793 -9.124635 -5.7282743 -0.9439954 -6.747541 -3.29458 9.886451 -3.195662 2.4882812 -6.84753 5.2198625 11.265996 2.0321925 -4.0319223 -3.9193022 0.052007873 -2.6180854 1.0821924 -1.1181597 -3.3143642 0.8625833 -6.3694425 -5.0823965 -0.986897 2.9886684 -1.4760189 4.678377 -1.0910748 -2.631542 1.0217825 -0.4897653 6.0079317 6.5352607 0.17693713 -4.1782217 -1.3828039 1.3328378 -7.8098683 2.6964605 -6.695164 -1.2804266 -7.4683285 -5.99081 5.7167263 -7.435072 0.36295673 -1.5145919 1.2445344 0.38462672 5.8724566 4.8881025 -5.33833 0.25492984 12.322548 11.181606 -2.113175 6.060187 5.537456 4.669013 -1.8865954 -12.167224 -7.5456996 -8.941297 7.8270755 8.362749 -6.36134 4.92095 0.26875427 8.587686 1.5719863 0.5872068 1.094222 9.395184 -3.3154902 3.3067133 -4.9948015 1.0519547 -2.8650677 3.2753072 6.554658	Oxyayanin A is a trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 2' and 5' and methoxy groups at positions 3, 7 and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a flavone.
6931074	-0.5787932 2.969298 0.71438366 -2.4409716 -0.5695427 -5.063815 -3.3147137 1.5390389 -3.5453212 1.8143873 3.7827382 -2.3772452 0.07541867 0.19813702 0.118452296 -1.6689596 -2.0640478 0.49359816 -2.6722813 1.5502423 -4.5298157 -1.5953395 -1.3789771 -3.4130259 0.08377228 0.54010665 0.0918892 1.8140513 -0.23861851 -3.26677 -1.548809 -3.6014533 0.41807353 0.998462 0.43443176 1.8552701 1.3336972 1.2053647 -0.0295728 2.7201204 -2.921228 -0.63203776 1.5177592 -0.5148284 -2.1031911 -0.12764302 3.0512881 -0.9280614 -2.09625 1.3226546 5.4069314 0.3218987 1.4208103 0.826948 -0.9051299 -0.93312466 0.38351822 -2.2051053 -2.9529364 0.7879265 -0.17972735 0.32975826 0.3587525 1.0348676 -0.833902 2.2701542 -0.35025233 -0.8475945 -0.022846587 0.4005988 -0.0016970932 3.3652737 -1.7068875 -0.37095565 -2.2052002 -0.38107145 -2.073922 1.4381361 0.3559666 3.8280172 0.3611787 -2.628994 0.5195776 0.35392916 -0.9584056 -2.307903 1.6031462 0.3990657 1.6495873 1.9404073 -0.47933874 -2.856962 -1.020932 1.2749376 -1.5535332 1.5507427 -0.6142 -0.40879312 -4.2875905 -0.88776886 -0.4387609 -0.721044 -2.260187 -2.3227854 0.71862686 -0.34488118 -0.10418701 -2.4849284 0.2564012 0.19950345 -0.72975194 -3.9677336 -2.5361624 -0.28447628 3.8327212 -1.6649472 2.6484592 0.29215965 0.9947152 1.323536 1.1788483 -1.0904881 -3.28013 -1.2069776 2.9783747 -3.08007 2.2680972 4.0789156 0.98734236 -1.4263064 3.2634475 0.48138806 -3.738828 1.0080624 1.6787524 1.5340805 -1.1007907 -3.4776301 1.224033 -0.12027376 -0.8596216 -0.101049036 1.2411338 3.3972623 6.096954 -2.6816795 1.0035155 1.125888 -1.5699898 1.1833936 3.6027808 -1.8616829 -5.963747 -0.18958445 0.81704146 0.03262771 2.1698294 -0.31290174 0.3022436 -2.8851907 -1.1986135 0.37032115 -1.2088251 -2.436181 1.4453359 -3.0151463 4.9556513 1.2811955 -2.4718862 -0.29859266 -0.79173344 -0.18478784 2.3411887 -0.4782008 2.409646 -2.4941015 3.221308 0.06754049 -2.8663259 -3.1148736 5.208736 0.6501506 -2.8485172 0.10700216 1.4736048 0.09246718 -4.1659675 1.4658444 -0.16566283 1.1112787 4.1590796 1.349132 -0.41396645 -2.0205584 -4.5792437 -0.47278816 1.9339536 1.0680414 -0.09578281 -0.31126142 -1.6054602 -3.189117 1.1830769 2.1868508 0.615054 -0.0957232 1.6806188 -0.6850371 3.086281 2.2809937 -0.3409782 1.9956926 -0.19510102 1.2279178 2.3398116 0.40029293 -3.1522322 0.7256872 0.1949839 -1.055146 1.7789373 -1.9773915 -2.3821716 -1.3430885 -5.0406466 0.017091759 2.3084927 -0.9620344 -1.8929768 0.52660286 0.29695532 5.126312 0.049727924 -0.7207749 0.6310182 -0.88726693 -0.64417183 -0.4232887 0.729077 0.26569262 1.3587395 -1.3682617 -1.8579429 -0.4674451 0.016600078 -2.4352367 -0.11407605 1.182294 -3.7856398 1.9356756 1.8310889 3.755025 1.3327625 0.43655717 -2.048507 0.43054137 2.3436732 -3.3172975 1.5141667 -2.0828435 -0.2749267 -0.99195516 -1.3305353 0.57847065 -1.9117807 -0.1421246 -0.6694571 0.8088982 2.706229 1.4652982 0.17112738 -0.38205075 1.4612147 4.324683 5.71331 -2.4329152 2.3600197 1.8726833 -1.8996761 -1.1818907 -3.0551012 -3.5720336 -3.7741227 2.3595629 2.9341776 -0.66368705 1.7591515 0.06720794 2.3116133 -0.57665724 3.845166 1.3765883 2.761392 -2.6857297 0.24537516 -2.805533 -0.5670802 0.3343948 1.9405649 1.7612882	L-alpha-phenylglycine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-alpha-phenylglycine; major species at pH 7.3. It is a tautomer of a L-alpha-phenylglycine.
9548708	2.3497977 2.2737708 -1.9174503 -1.7053915 -3.3977525 -2.7394688 -4.2245927 -2.1242852 0.49393517 3.515926 1.3013968 -2.0390298 -2.2458851 7.8102865 -0.24880941 2.2754989 4.2104354 -1.6516224 -6.151052 4.2013764 -5.510551 -4.236576 -5.0901804 -1.645797 -5.6489434 1.0738289 -0.40035337 9.406695 0.28658664 -2.5560186 2.6928077 0.89031774 -1.9243338 3.0893664 9.01839 -1.9978067 -1.572896 2.1984718 -4.3694916 -1.6483731 -3.3652446 1.7452585 3.888522 -0.2466245 -0.55894446 -4.5945215 2.7687244 -0.77736217 0.11131513 5.340598 4.2100806 -3.3184814 3.2165346 -1.6337177 2.4144006 2.7237809 0.60988307 3.7745314 -1.939038 0.6295 1.9321802 -3.910007 -0.29745817 8.035901 -1.9950484 -1.0500057 2.1264935 3.28882 2.753462 -3.1137161 -4.0204234 4.1230206 -4.599582 -1.4678344 1.5660087 -3.9818192 -3.399682 6.3799787 2.2242863 3.4547398 -3.699103 0.4047767 0.6147026 4.1594086 2.2955751 -6.2063093 3.8403363 -3.8405447 8.82583 -4.109954 0.6627128 -1.6153505 -1.4316692 1.1282622 -3.072377 3.8474252 -1.8624847 1.5376328 -0.36281994 -1.3768243 2.3317268 -5.7798424 -5.2995353 0.16549034 5.3604794 2.1167042 -4.756634 -3.8182223 -4.8319697 4.6789923 -3.378948 -1.6140816 2.021679 -0.079574734 4.421852 -4.6875744 0.8856063 1.8931366 3.7756712 2.5464847 -0.082111344 2.0287743 -1.7181435 -0.22217305 3.6076903 -7.3070626 8.02359 2.554343 -3.3597713 4.502043 3.7636924 0.47281533 -7.4938407 3.0591893 5.2660036 0.38798273 3.8862357 3.0975804 4.1625743 4.219289 -3.312191 0.6417375 -2.0080082 1.2397949 -0.2874933 -1.7939011 -2.4673455 5.0763826 -4.439321 0.8838539 -2.7759614 -0.64832187 -4.659306 2.6736925 2.595615 -3.32919 3.457283 2.3299186 3.3168778 -3.240757 -5.212461 0.21709925 -3.1251028 -2.4064314 -5.6800637 -1.8538285 5.5233774 2.7341692 -1.4503362 -1.1277125 -0.83692825 3.204327 0.4612387 1.3335929 -3.334508 -2.7705343 -0.33571103 5.578354 -1.6429067 0.5795698 -0.8812232 3.92845 -2.4987807 0.17178033 2.687994 -2.1933224 0.4629787 -0.19640268 1.8237586 2.3309388 3.2841473 4.215609 2.6596537 -3.2743387 2.334861 0.103115216 1.3831968 0.90217566 2.1669366 3.5926118 3.0147367 1.49302 3.049946 4.637648 2.7785397 3.3374636 0.47071204 -0.43062657 -0.7369883 2.5490434 1.8900278 -2.7577918 -2.457057 -1.7287897 -0.18563735 3.9722455 2.0499735 -2.4703703 -2.4766808 -0.3592608 1.9009272 -4.633332 -0.85727674 0.043872837 0.35540152 -2.7626686 -3.504951 -0.045738578 -1.7010283 2.8834393 -0.19205883 -1.8200029 3.0891118 0.1829772 2.6065364 1.0220252 1.1858597 1.892602 0.097473904 -2.9602728 -3.7730334 -1.097073 -0.12962383 1.6003255 -1.7840583 -0.12568285 -0.71215266 1.7901483 -0.5342566 -4.654388 2.673163 -0.29437333 0.1725744 3.9323046 0.5196772 4.02132 2.9899306 -2.4904644 -0.6752278 2.4471054 -3.9291306 2.709996 -4.5633407 -1.0059373 -3.8197534 -0.57213295 0.25077862 -2.6744657 3.3947434 1.3949485 -2.137781 -3.4824479 -3.0326514 -0.11733192 4.5380125 -2.5642943 -0.47949028 -2.3505766 -1.9708477 -3.460861 -5.616975 -2.517736 0.12785359 2.8160863 -0.16794504 -5.406225 -7.028252 -2.5053298 5.137805 2.222711 -0.6918716 -2.9767926 7.634676 -3.6046884 -2.856961 -7.3467956 -0.733481 -2.3521104 -0.9787265 3.3335562	Cadinane is a sesquiterpene consisting of decalin having two methyl substituents at the 1- and 6-positions, an isopropyl substituent at the 4-position and (1S,4S,4aS,6S,8aS)-configuration. It is a terpenoid fundamental parent and a sesquiterpene.
4072364	6.0012236 9.696629 4.559481 -10.67538 2.82262 -9.804819 -4.962968 10.425913 -6.337112 5.5486827 11.127404 -11.674844 1.5366151 -5.3791304 -3.3457375 -7.747849 -1.7447488 8.837029 -14.607554 -0.5456754 -10.109575 -5.9488573 -0.44474018 -18.081175 -5.610509 10.034491 -0.19709316 12.204002 -10.1486 -9.37944 0.499965 -8.133909 -2.5269856 8.694173 11.074149 8.476693 -6.6245656 21.30952 -2.7388997 10.442577 -6.37045 -11.513193 -1.7947644 -6.6904583 -15.838231 0.30392015 -2.190474 4.90541 -2.2801735 8.351122 14.181719 4.7973914 9.303593 8.838536 9.48083 -11.134853 2.813304 -3.8510761 -2.5640001 -4.8519044 -2.1783066 -16.529024 2.1950617 18.845379 9.082314 2.0876884 0.49639714 -2.880473 8.277944 -2.0575223 -0.8359052 -0.7438402 -9.415582 9.102632 -4.038714 0.40155575 -4.9416795 8.994264 2.3027086 3.2196298 -9.711686 -4.6349664 -0.7835322 8.491992 2.992115 -0.20349097 8.034029 7.6463857 18.787096 -9.038029 3.6031272 9.37585 8.3029175 -1.9977546 -0.9439645 -0.5289701 7.335367 -1.7399439 10.361639 10.240375 9.881186 7.505773 -7.968947 -1.6867574 -16.167242 5.626466 3.3979008 -0.8465807 5.542139 15.332217 -7.6849294 6.087982 -12.017124 -1.4750262 4.1953344 1.6229824 -3.0869265 3.5335157 10.229548 11.897474 18.957338 4.129751 -13.8812685 -1.737066 6.7698703 -22.91311 13.268934 17.793402 4.3460436 11.427973 17.340256 -9.219424 -7.683094 8.621482 12.7239685 -2.129353 8.734566 5.075598 21.161257 1.082209 -9.389648 0.8955184 -1.6274488 7.4770503 18.388111 -23.631622 -5.926365 18.655933 -12.29487 3.2083151 6.5887456 1.8752229 -11.809233 1.9148854 -7.3778615 6.57941 10.975845 17.914854 23.473385 -1.9068671 -16.53641 3.7958982 -10.629479 -11.868673 11.3887 -0.8451879 11.405327 13.70416 -11.169412 11.404558 9.193577 14.816008 -1.8424988 1.0809454 -4.5832176 -2.4354763 22.426023 8.764933 -14.959649 -19.667902 1.7723181 2.6599214 -8.099783 1.8785169 9.696711 6.201381 -2.3559797 2.0099494 8.349022 12.856074 3.440474 21.74134 -2.7082193 -0.39185566 -2.8809347 0.16898316 3.5808067 10.419089 4.6600256 2.2384698 -14.1171465 -2.7401502 6.756534 8.411415 3.5501978 -9.001039 1.973908 2.215596 1.7114403 4.9090204 -7.6514297 -2.7853105 7.1566 -13.145092 -1.0840278 -0.81605506 -9.873296 -2.141977 16.930517 -3.4658275 -6.288701 8.001661 -9.589363 8.504325 -27.417229 1.7536173 -6.9976087 1.0714582 -10.692123 9.308104 1.1152301 5.5437746 -8.90836 -8.7498 2.3131354 1.4634748 20.128262 -1.0996974 -6.6699014 1.315939 0.3438178 -3.352202 5.3672504 -5.377083 7.0734572 3.900008 3.9899466 -2.485248 -4.172462 10.573985 9.160381 -2.0243545 -1.9742001 0.3630095 2.6185262 -3.292107 8.525157 -12.818777 -9.201848 -6.1512413 3.9660878 -8.373789 0.92859477 -7.6124063 10.913638 -1.5252916 -1.1602786 -9.505078 11.445135 -6.1653304 -7.302295 -4.253797 5.5988975 2.5249171 4.44839 18.221674 -5.869997 -10.928373 10.834333 -4.341287 -5.235994 -3.761919 -6.8825364 -3.8359027 13.67202 5.1271815 4.0736265 -4.81347 8.7610035 6.784534 15.236816 4.5796914 10.365458 -1.8632438 7.099199 -11.657319 5.98156 0.2124551 7.142693 9.79909	1,2-dimyrsitoylphosphatidate(2-) is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of 1,2-dimyristoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a dimyristoyl phosphatidic acid.
439273	-1.1962084 4.8995852 1.1752874 -3.008953 -3.8285422 -7.1121135 -1.411977 1.3441744 -1.0703183 0.83701277 3.3412 -4.900194 -0.8557008 0.23941912 -0.9034594 -0.20471904 -0.5060067 -1.1460528 -8.33977 3.6499932 -4.366467 -5.2911735 -1.7061507 -4.246792 -2.6090682 1.3195517 1.9073695 2.6484163 -1.8479995 -4.1698575 0.17536078 -3.4313176 -0.5566675 3.7140222 3.162538 4.363851 -1.4954705 3.5918343 -1.3143499 4.122171 -2.936814 0.24602953 -1.26265 -1.2854328 -3.1832445 1.3032992 0.256092 2.3559227 -2.5193686 4.6281753 4.1331515 1.5319371 0.9288901 2.169558 3.209683 0.8734807 1.8057808 2.4121628 -0.36173806 -1.942676 -0.3593917 -4.279887 3.3404038 4.3295155 -2.730184 1.1490045 4.026659 0.9370198 -0.5381299 1.1976527 1.8214002 4.417163 -2.9188955 0.0023459792 -2.5931206 -1.2196828 -3.1826992 1.0428914 0.6880455 2.9723744 -3.8186007 -3.238015 -0.17192136 2.1703036 2.537861 -4.1237054 1.1309592 3.3128977 4.9299693 0.66747844 -0.46101803 -2.6198568 -0.5789962 2.6378143 0.77165484 3.73214 0.7658902 0.1465639 -3.0726094 -0.18782955 3.2351077 -0.19881117 -3.7323534 -4.413918 0.39472505 -2.7238271 -4.1152077 3.900447 -0.44729465 0.8232556 -1.1352905 -3.5854087 -2.6768882 -0.4919612 2.1533852 -1.2731867 -1.9913421 2.906536 1.9520979 2.73274 1.0307717 1.7915581 -4.5235863 -1.1109128 0.34156078 -1.8014206 4.3312235 6.140763 -2.5006473 0.5962161 2.7480779 2.348643 -4.3561954 2.511814 5.471479 -0.8569325 -1.2252829 -0.13542205 8.660728 -0.028333098 -2.4116304 -0.40174437 -0.14175445 3.644199 6.753928 -7.015789 -1.5125997 2.8106709 -0.76533806 1.228835 0.6242819 -0.047802925 -5.727453 1.2859626 1.8601589 1.681649 5.2441115 3.2252076 4.1577387 -1.3588291 -4.564103 0.5106388 -0.46974367 -2.798825 0.82828027 -1.5771489 7.4968867 0.59765464 -1.8390039 1.6779999 -0.53031856 4.305279 2.449311 -1.2483253 -2.3123672 0.65305847 7.745551 6.407978 -3.0650349 -5.3789682 -0.42186627 -2.2879252 -5.8833184 2.6518824 2.2234042 0.57025576 -0.72749984 0.21790847 3.023273 1.9316207 3.2199788 4.3210835 1.8657312 -1.9054146 0.44316864 1.9376575 3.4371376 1.6432788 -0.2249915 -1.5200529 -1.6690352 1.4598973 2.3883896 2.66162 1.7782506 -1.2291938 0.22780702 0.5181839 2.629891 1.875184 3.8275137 -0.77955246 -0.33250493 0.70591205 1.1049986 1.935626 -3.6927722 -0.1851533 4.3778806 -1.452232 -0.93483305 1.851786 -0.86446166 3.772599 -5.632888 -0.31289384 -2.2368193 3.7087712 -3.2831936 3.0402484 1.5599768 2.5241938 -2.5758364 0.050342157 2.187801 -2.2503164 1.5139053 -0.17203751 -3.9936566 -2.2582285 -0.22799285 -0.12221356 0.5178922 -0.9466927 4.706366 -1.0676337 -2.6061392 -0.863376 -2.4092333 1.0852318 4.472378 2.0471346 -1.0988998 3.2055373 -0.24657771 -1.6926093 2.2727382 -2.151775 -0.013982646 2.0001204 0.9057728 -3.7925448 0.30214587 -0.7909905 -0.2413632 1.0746524 3.3604884 -0.1494415 3.5974584 -4.0075088 1.4388573 0.16068706 -2.0189478 0.8858698 5.619836 4.3547535 -1.3281869 -3.1146948 -0.44279674 0.12379819 -1.9815902 1.0491357 0.90738857 0.7978335 5.330511 -1.4049432 -1.1565048 1.4159042 3.741374 1.2997826 4.525317 -2.331402 5.1203465 -5.4272704 -1.4351318 -5.438627 -2.1563764 -0.44854918 4.251846 2.3437603	3-dehydro-L-gulonic acid is a derivative of L-gulonic acid having a keto group at the 3-position. It has a role as an Escherichia coli metabolite. It is a ketoaldonic acid and a hexonic acid. It derives from a L-gulonic acid. It is a conjugate acid of a 3-dehydro-L-gulonate.
5320250	0.51267076 1.4204268 -1.0029151 -3.4465756 -3.2953107 -0.61148024 -2.8137903 0.90561396 -2.8765836 4.4247794 4.4203224 -1.5468484 3.3937283 2.6800396 1.9333586 -2.1918864 3.2975035 -1.6377015 -5.0200586 -1.619039 0.46529472 -1.8208295 -2.0560107 -3.5482266 -2.704839 -2.656134 1.836301 6.565508 -1.326376 -2.0754943 -0.4555482 0.07411532 -0.705757 0.45605093 4.941207 2.053089 0.53551215 1.7717386 1.1414744 -0.34574562 2.747933 -1.2282261 0.32919553 -2.5603037 -1.2982657 0.15195075 -0.27279258 -0.5726886 -0.049925745 2.2222447 4.045617 -1.3362764 2.8525276 3.8281958 1.7219557 0.43588355 -1.287038 -0.052803308 -0.29079542 -2.550919 2.3093255 -1.3525261 -0.09981732 5.3995676 -1.9440606 2.3055668 1.6895753 -1.9475998 3.3319383 -1.2349277 3.3040774 1.2682458 -4.5480046 0.7502553 -1.1565236 0.51228076 -3.849342 2.0652556 2.2731316 -0.80211926 -3.0208597 0.40632704 -0.85203063 3.4712 1.8036833 -0.6583818 -1.0060503 -2.4334915 2.2910504 -0.69831663 -1.428253 1.1960402 3.4999995 1.5130017 -0.36582923 -0.5420575 1.6975873 -0.69301546 0.7717726 -0.7832396 2.6473846 -1.5761306 -2.659392 -1.2229136 -2.5081532 2.3367472 -0.83994114 -0.69961375 1.9845396 1.2848488 -1.2121501 0.041792616 -5.0029035 -1.8759872 -1.9236376 -2.3768618 -2.4800692 2.312273 2.6750734 4.3811226 2.6235168 0.24764544 5.1895514 1.0198722 1.3430834 -5.6469207 2.848226 2.3894327 -1.3388767 2.483947 1.2034265 -1.5382491 -5.24045 2.639256 3.3109694 -1.0913438 -1.0587553 1.2019051 7.5734706 3.9881806 -2.582722 -1.2127352 -0.51772463 3.0128052 2.6824114 -8.927632 -1.3400143 1.6014768 -5.374858 0.45317072 -3.5253294 -0.30786997 -5.8793435 4.091911 3.704933 -1.8377084 -0.057216555 5.2342396 6.0948524 -2.8133996 -4.336753 2.3570976 0.14311443 -3.9218605 0.57822746 0.9494973 0.002603367 4.3712764 -2.4944246 0.7667166 0.48095286 4.7424273 -0.86813366 1.3033868 -1.8368001 -1.1555747 5.031046 3.40026 -1.1925297 -1.2598401 0.48623577 0.34879348 -3.0844734 -0.28079867 3.58216 0.004946202 -4.8039 -0.523999 0.2810461 0.04506789 2.1492999 4.0127172 2.2091992 -1.5083462 1.7403408 1.7028518 4.6358647 -0.56707656 2.4517765 2.6201081 0.70830023 0.5703565 1.3503616 1.7979515 -1.7089813 -1.4278295 1.5798597 -3.2871811 1.4945743 -0.27839953 -2.3358808 2.0512524 0.88169134 -3.4662569 2.4698017 -0.46485797 2.200779 -2.1618135 2.0681412 -0.027943898 0.24663252 4.7694583 -2.5150764 1.8930022 -4.7978363 3.840935 -1.7262104 0.6461377 -0.6860285 1.5168891 0.15333673 0.83862615 0.21011654 -3.6489253 2.0640159 0.21999 0.35479513 -2.4949253 -2.950901 -4.2013464 -0.07429464 2.3990571 1.50881 -2.2965832 -1.731464 2.1073332 -0.5269343 0.09065251 -2.2976716 3.101729 0.7796901 0.95216775 0.17635408 0.22615455 1.6843885 -1.6912029 2.2499166 -1.5662863 -1.0660881 -1.279035 -1.125675 -2.8846219 -3.1575544 -1.6775161 -2.3231373 3.5150838 2.7163997 2.2863655 2.3663993 0.059341818 -2.8958166 -1.7342219 0.77438384 2.5466702 -1.3520277 0.4259986 0.30195042 3.8401392 2.539961 -0.71019745 -6.86017 4.4698067 -3.265188 0.24056128 1.3096175 -0.65130675 -1.1536727 -0.6803323 3.7538967 2.9144387 3.3273091 1.5269234 2.865427 1.7224518 -0.8952576 -2.5264194 0.42505595 1.3782747 0.011356853 1.273462	(Z)-beta-ocimene is a beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3Z-isomer). It has a role as a plant metabolite.
73766	-0.42849874 1.1279677 -0.73674875 0.62214667 -0.90801007 -0.34703138 -0.45474222 0.6989173 -1.1964746 1.6035537 1.7159393 -0.6424858 0.21550113 0.85827255 -0.23585162 -0.43690252 1.3971062 -0.03788206 -1.9455976 1.1094881 -1.5292935 -0.5277488 -0.5364242 -0.623233 -1.6788687 0.4288294 0.37812066 1.4246819 0.30706447 -1.0157304 -0.96108973 -0.38955626 0.12977743 1.5922592 1.5786324 1.3564878 1.330606 0.67486614 -0.08691856 0.39078897 -0.34533203 -1.0039387 0.34948447 -0.17928071 -1.3827397 0.90331733 1.126877 -0.79160345 -0.52871823 -0.006250009 1.1410079 0.5236784 0.9409611 -0.17374188 0.14329994 0.503939 -0.4232037 -0.9905926 -0.31626594 -0.2503662 0.07763175 -0.059626296 0.32460785 0.90837455 -0.56699526 0.91158926 0.5130023 0.38182038 1.3662975 -1.1078435 -0.020471588 1.2449251 -0.3254518 0.41707045 -0.55893695 -0.21338013 -0.05986785 0.7073095 0.50887644 0.704088 -0.4935844 -0.7265868 0.41761437 0.63591546 0.19301993 -0.9929787 0.0413948 -0.00024474412 1.1457945 -0.39450276 -0.73035496 0.084766686 0.8842789 0.0473639 -0.52149445 -0.14414959 0.5438363 -0.96406615 -0.062342286 -0.10170926 1.0066229 0.082667135 -0.1020243 -0.5382398 -0.9736594 0.35338202 -0.07584679 0.55360794 0.13153088 0.6836528 -1.3199662 -0.33903524 -1.0877614 -0.4137135 -0.8492173 -0.15223943 -0.5421966 0.8972187 0.06886307 0.8137046 0.81339127 0.11102359 -0.4490108 -0.46865126 -0.08097285 -1.5637598 1.5221684 1.0988709 -0.3681084 0.23311347 1.7178466 -0.5946931 -1.4904747 0.5587751 0.6984796 -0.03370197 0.78002924 -0.53101224 1.318464 0.33824918 0.08698209 0.81300664 0.40557104 1.5741814 1.0801591 -1.5206394 -0.8191848 1.533673 -0.7611973 -0.08627461 0.43081453 -0.82507634 -0.96407104 0.15318933 -0.2830057 -0.030507892 1.1144891 0.6921661 0.7876111 -0.6355776 -0.934001 1.0919392 0.089600906 -0.09888586 0.1377494 -0.9883848 0.9697497 0.61352575 -1.0755659 0.25046384 -0.3153675 0.61097354 0.6406641 0.29825366 0.31742328 -0.863967 1.5004852 -0.16528177 -0.4279913 -0.7347954 0.84789073 0.2047838 -0.71973014 -0.07092941 1.0573726 0.20347859 -1.3180598 0.28999972 0.6280692 0.23143435 1.5450222 1.6465935 0.46100745 -0.8408647 0.30572778 0.25213632 1.1481 0.28753877 0.17391706 0.8636236 -0.5444926 -0.18189181 0.7436378 0.38761896 0.21609981 0.3396974 -0.3619196 0.29924572 0.67111355 0.44084376 -0.38120747 0.991899 1.3006387 -0.7288461 1.122276 -0.8451605 -0.38428536 0.29106414 -0.31596363 -0.23774356 0.077612504 0.36664528 -0.69517064 -0.078160524 -1.1179502 0.48423958 -0.6679658 0.057947293 -0.5833853 0.53686404 0.36456636 1.1074615 0.05533445 -0.34061033 0.39975822 0.22024965 0.011191592 -0.20394498 -0.24470179 -0.4864551 -0.5902678 -0.36187142 -0.004951827 0.583209 -0.3020677 -0.035474084 0.03489607 0.8028968 -1.5173067 0.54670024 0.7759925 0.50758624 1.4597605 0.8613691 -0.24705255 -0.5937222 1.0849884 -0.9754011 0.14114639 -0.031085312 -0.16426244 -0.16137202 -0.7664858 -0.9001589 -0.6802907 -0.26809782 1.2777891 -0.67077076 1.2695544 -0.061195612 -0.50205934 -0.0661362 -0.006643161 0.033870663 1.2295021 -0.10055335 0.35136092 0.053560734 0.3079229 -0.92339325 -1.7362282 0.22025277 -1.3975908 0.7364925 1.2997804 -0.13832954 -0.539979 -0.26379 0.5893241 1.4429704 0.5605673 -0.19981338 0.730769 -0.24409994 0.08218177 -0.20569134 -0.016033132 0.78696626 0.51755166 0.330899	Fluoroacetaldehyde is an aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group is replaced by fluorine. It has a role as a cardiotoxic agent. It is an organofluorine compound and an aldehyde. It derives from an acetaldehyde.
69362	0.1867953 -1.588529 0.20763153 -0.13621882 -2.700523 -1.5716786 1.1871712 1.4031721 -0.07266083 3.191111 0.35681096 -0.583217 0.55613565 0.81166476 0.36855608 -0.6362099 4.8446755 -0.6035877 -3.0118423 0.43905467 -1.7067257 -1.9648535 0.606984 -3.7283192 -1.8073018 -0.80467224 1.5665464 4.2979646 -2.1175935 -1.3737608 -0.8728913 0.25922316 1.3145127 3.53366 1.1599563 2.5634415 1.6684893 1.4997243 -0.5724626 2.9545631 -0.6645801 0.41859332 0.59885824 -1.4557264 -1.9262773 0.3067058 2.0294664 -0.36912575 -0.30588016 2.129438 1.1452502 0.6036738 2.2883227 1.1288595 0.949808 3.039402 0.28847793 -0.22500503 0.34438917 -1.7505615 2.1714463 -3.3536904 1.80307 3.0210772 -0.70183724 -0.8946999 1.6581953 0.6786634 1.014218 0.08573055 0.28867894 2.0165274 -2.6897562 1.7862532 0.5392194 -0.22743362 -1.6475581 0.6681524 1.337345 0.09043175 -0.6727829 0.07555896 0.4983134 1.9269427 1.3097987 -1.419893 0.5337124 1.4815117 1.8600796 -0.38103265 -0.6589221 -0.19951403 1.1330441 1.6200463 -0.108621225 1.5403671 0.7553296 1.2426624 0.53368205 0.6636144 0.6089981 0.42885512 0.26808238 -0.5842832 -0.5764946 0.11774837 -2.613376 2.1036136 1.4894152 2.7442546 -1.9313766 -1.1599401 -3.3968346 -2.7707253 -1.3001373 -0.037594892 0.10683641 1.1874062 0.1410312 1.7623194 -0.033760626 0.5275793 -0.13911057 -1.0834118 -1.213275 -2.05257 1.8989708 2.1573265 -0.85177004 3.1611595 1.4058943 -0.9188225 -2.363092 0.7468924 1.2264569 0.17975922 0.14069091 2.1243546 4.4044504 0.7232433 -3.5454443 -0.869967 0.5674273 2.3045044 3.3859522 -5.015655 -2.2141085 1.9622986 -1.9014015 1.195061 0.057623565 -2.7504802 -3.5059037 2.528228 -0.36058122 0.75536454 0.35766488 1.9507072 3.5434456 -0.55424905 -1.9290636 1.3189955 -1.721809 -1.906424 -1.7736725 0.17395103 4.1525607 3.1515813 -1.797461 -0.38552985 1.9390051 3.0190241 0.85182524 1.2201676 0.4409439 -1.4775196 3.8113098 3.8395348 -2.1554322 -0.024166472 2.8375583 -2.2663772 -1.9894215 0.98927283 1.2207295 -0.17076914 -1.5125902 0.72477627 -0.24613214 1.0152209 2.224484 1.1878744 1.4081465 -0.8836129 1.858628 2.907863 1.4937896 -0.77143073 0.7815391 0.48017168 -1.8411052 -0.5658746 0.97842383 1.513734 -2.5029492 -0.10292216 0.3991343 -0.5445308 1.2102606 0.468035 2.2206028 1.0935428 -0.23238415 -0.38822842 1.7868272 0.68402123 -2.256943 -0.29447818 2.4028437 0.7236918 0.4277814 0.13320616 -1.2513937 1.6451546 -3.2984128 -1.4716637 -0.87708783 2.7531796 0.11571271 0.1315606 1.5436052 1.4219755 -0.8521615 0.18630451 -0.31013826 0.55070055 1.4842422 -0.20630798 -1.3982369 -1.8757837 0.08020355 1.595282 0.09235728 -0.47902396 0.92944753 0.24120581 0.124176234 -0.34860712 -2.2569454 -0.5028136 2.1694617 2.8611293 0.030483097 1.3261263 -1.5450944 -0.59494686 0.7184485 -1.4189214 -0.40011364 0.6858263 -0.11487639 0.41097045 -0.81064624 -1.321335 -0.52470094 -0.12143502 1.8893534 -0.82498693 1.6636158 -0.19994056 -0.28127542 -0.3340277 1.2971544 1.8515861 1.762478 -0.49144736 -2.8929753 0.42519778 -1.5482302 -0.69217396 -3.7229793 0.6376799 -2.1587806 -1.0712421 1.2729952 -1.7385813 -0.8827086 -0.94400686 2.9992049 1.7226684 3.9316292 -0.6765929 3.6525705 -1.9100089 -1.521508 -3.9022985 0.19402228 2.6638658 2.7237256 1.0715946	3-hydroxyisovaleric acid is a 3-hydroxy monocarboxylic acid that is isovaleric acid substituted at position 3 by a hydroxy group. Used as indicator of biotin deficiency. It has a role as a human metabolite. It derives from a butyric acid and an isovaleric acid. It is a conjugate acid of a 3-hydroxyisovalerate.
5280516	-0.7273314 12.558631 -9.218575 -7.9011536 -7.112939 -12.108037 -3.3885295 12.325911 -0.27421534 6.293516 0.66742057 -22.155754 2.9863844 17.071774 3.359078 -11.544178 16.130198 1.841723 -22.364948 6.4975424 -8.439597 -18.122677 -7.800616 -18.890472 -5.6523485 9.523902 3.3815298 20.060917 -10.853066 -16.976809 -11.289079 -3.5542307 9.824711 18.427254 5.0547576 15.727016 -2.2148666 17.981993 -0.72890955 13.859136 -7.5967484 -0.8155918 6.5239005 -14.709425 -17.274134 3.0583014 3.2399364 -1.3777821 -2.5167253 7.8262568 7.343895 -2.5457299 9.362335 19.598244 5.140353 4.697026 0.7630024 -6.842538 -2.994125 -3.3257725 7.651626 -13.0243635 -0.8156134 16.762869 -7.0469055 -2.3799376 4.2021055 13.735913 5.2651224 -2.6781697 8.816933 6.321413 -17.754019 -4.469056 0.4692986 -10.541776 -7.283417 11.548132 13.16683 14.8995285 -0.2310901 -17.73483 0.74811316 12.523782 3.2407954 -3.0033183 -0.20756331 10.165698 10.071704 -10.449945 -6.775324 7.014971 8.738751 0.90682364 -2.5725694 9.8051605 0.94694245 -4.514471 -7.8168707 -3.220564 2.7072685 -16.399502 -21.628733 -10.841555 -0.2225146 3.7221906 0.045908466 -7.2508745 -1.2030412 14.210137 -5.840542 2.2826474 -16.94682 -9.689761 5.790966 -7.0240874 9.821513 -1.9216533 3.2259793 21.079943 10.338584 0.27153423 -16.262445 -8.65608 7.734282 -18.553932 18.970327 8.281839 -3.7070172 13.143007 15.567488 -5.0198684 -17.222855 1.967648 26.755487 5.6834264 2.4981596 7.3302536 36.17037 15.849186 -12.238086 -3.3285203 -2.051282 15.678122 14.698872 -24.218739 -12.162313 10.14844 -13.740446 7.876731 4.7303085 -3.3141809 -35.09253 -0.9607422 -4.986233 0.38778636 24.22325 17.674276 19.410387 -12.788803 -19.863699 8.93567 -9.747412 -14.011755 1.7362419 -12.25286 22.710566 10.756051 -9.6896305 3.415325 -1.326126 3.2028697 13.163078 1.2005949 0.2662084 -4.4768834 18.4585 14.375035 -6.4670105 -0.956085 12.869066 -8.627029 -17.80361 -4.716666 18.567099 -2.010148 -19.997307 11.271555 7.5284166 8.003346 27.167982 17.771101 2.4176807 -7.055097 -7.304904 5.7461357 14.15455 2.345768 5.7159543 -7.15737 -15.147955 -8.029689 5.828155 15.011434 -9.933859 -1.4262044 9.597655 -3.6430192 10.97788 9.098214 1.1553125 18.873785 8.39985 -12.535508 22.435545 -6.106186 -11.852852 -8.381212 10.928533 1.3580396 2.7960386 -2.9561105 -16.687437 13.471051 -26.92813 -4.91125 5.625574 2.3088553 -2.2375703 -6.6907325 4.3084555 7.5526752 -4.4927216 -18.280478 3.05646 5.20915 19.107683 -2.580254 -1.9943633 -6.3805037 5.845172 -2.5117126 -15.217388 4.90778 -2.0670645 -17.347742 8.159189 5.342309 -5.81547 -1.5927421 23.494957 5.7417903 -12.879469 4.918676 -4.2073317 1.5801523 22.308014 -10.427146 -1.5175415 -17.321566 2.2749853 -20.857153 -9.8324 8.029604 -12.745444 6.8898354 7.4218106 -6.925098 6.8778954 -6.435892 -6.6498837 9.029112 14.222685 21.646389 11.307744 1.074656 -4.531693 4.479573 -10.129693 -12.540184 -19.137594 -3.0104208 0.7958443 -3.7541738 9.748999 -9.340285 -1.9451582 2.6189299 20.019775 -6.8881464 17.966328 -4.3965807 20.545351 -2.4911847 -2.9480472 -15.553738 9.966088 -1.220085 16.5661 14.374418	Precorrin-2 is the second intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which methyl groups have been introduced at positions 2 and 7 of the tetrapyrrole framework. It has a role as an Escherichia coli metabolite. It is a precorrin and a member of isobacteriochlorins. It is a conjugate acid of a precorrin-2(7-).
87691	-0.91030633 6.663135 1.3801966 -1.0011755 -1.5506254 -14.8919525 -3.0856633 -1.9467324 8.563135 4.2394633 -1.0638652 -3.894226 -6.4752297 9.050059 4.158531 -0.07530214 6.681454 -4.9792295 -18.215765 9.509739 -4.112314 -12.178324 -8.1745405 -4.4215508 -8.232579 1.4161611 1.1366665 7.1452484 1.4168937 -5.240793 2.2101955 -1.6920304 1.9506614 7.984973 13.629918 -0.54590774 -4.161738 8.362435 -0.13485393 -0.24555212 -9.171405 4.1940393 1.0093293 -0.16819707 -0.393104 -3.701464 -0.34863144 3.0506997 -0.700143 15.367912 7.2318177 -4.8453174 7.938758 0.12319756 10.560125 1.2103915 -3.1571121 5.635947 -2.8826332 -0.5051449 2.3003695 -6.085184 -2.1230586 7.4001474 -3.9269233 -1.7737194 2.6612818 5.491824 0.69191134 -6.1745024 -1.191238 5.661822 -7.7926064 3.258694 1.1443369 -6.1084266 -14.286122 10.999143 0.7413708 5.4467144 -6.5698547 -5.4707537 -2.4231822 4.053222 4.1165047 -4.410129 5.6233296 -0.53110766 8.514996 -3.904937 -1.071567 0.68397653 0.10578288 2.8780222 -2.5300174 -2.2194295 5.223285 2.539283 0.28422064 -5.053846 6.1271424 -3.4363644 -10.723913 -1.3040856 9.296137 4.1940994 -1.3430953 -4.0825644 -0.8712816 4.6850586 -5.3644843 2.492407 2.8303943 -0.99355423 12.261521 -8.058866 -1.6107755 4.103804 8.435946 4.389957 7.1371717 1.624306 -8.762702 -3.6718051 6.325569 -16.494844 14.105196 4.6061854 -9.444798 6.362909 1.380451 3.1979685 -10.242641 12.086743 16.611496 4.906737 4.2503147 -1.2981997 10.852902 12.799291 -6.7023845 0.19195722 0.54376554 1.5284598 14.710005 -4.85935 -6.6723723 11.140397 -9.824737 2.586595 6.3363323 3.0146403 -8.715553 2.7674072 0.06695395 3.1680286 13.840269 6.7241693 13.4511385 -5.267507 -15.09287 1.2957454 -4.8950834 -1.0349088 2.2290606 -2.5516562 21.163038 7.4240074 -11.015542 -0.41939294 5.718217 8.817134 6.0486517 0.45481268 -2.1213698 -0.4100325 8.188295 10.285706 -1.766661 0.41364968 -6.1537795 1.7990916 -9.3009 -1.096506 1.6704447 -4.569719 -0.9542651 -4.315733 2.4202752 0.5283983 5.4245076 4.043906 2.3323793 3.2305167 0.39526203 4.0182495 4.0865526 0.76281416 2.594031 3.1496205 0.61983263 -0.8617287 4.111874 10.953341 4.1868443 0.6255514 -0.33628955 1.1737366 0.91009563 7.53219 1.9408895 -1.3224893 -5.7623777 -4.660991 -3.1745098 6.3371572 -1.7854081 0.2598148 2.7064931 -5.164431 -0.29772583 -4.1020803 -0.5858188 6.4927726 -3.8909607 -8.075334 -6.22034 2.0251062 3.544275 1.0382311 3.6046684 3.203829 2.9656668 0.8025773 -1.3906134 1.8127549 7.546818 0.6178974 -9.287546 -4.751449 -3.694241 -2.2072315 -3.3854363 0.77529085 4.2080398 -0.31982687 1.5046093 -2.8791764 -2.1211023 -4.864512 4.2608566 2.1896305 -5.4985766 3.176871 5.6168804 7.517915 1.3960274 -11.191677 -3.6173003 2.7490473 -6.929212 -3.7096264 0.02971125 -0.7090364 -1.1861262 -3.3745136 3.8529212 1.7173991 6.600839 -0.19230282 0.41992354 -1.7757792 1.0625783 3.2172725 11.627102 6.9849653 -0.12564729 -4.466801 2.8395875 3.0001678 -3.6651783 -3.7255523 0.6192431 2.280814 6.361505 -8.3512125 -4.9648 -4.2641015 9.353619 1.6161511 1.8386774 -4.167333 15.425841 -1.2092638 1.845091 -12.533743 0.8797389 -4.9414306 4.560308 6.4407034	Loganin is an iridoid monoterpenoid with formula C17H26O10 that is isolated from several plant species and exhibits neuroprotective and anti-inflammatory properties. It has a role as a plant metabolite, a neuroprotective agent, an EC 3.4.23.46 (memapsin 2) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an anti-inflammatory agent and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a cyclopentapyran, a beta-D-glucoside, an enoate ester, a monosaccharide derivative, an iridoid monoterpenoid, a methyl ester and a secondary alcohol.
16061058	2.2589133 6.375334 0.5110985 -5.142813 -1.5572221 -5.432331 -3.9147005 1.8894794 -7.9776673 5.6577673 9.306027 -6.9361186 3.3623374 0.7750318 0.82888174 -2.792036 2.6914804 4.7262964 -10.387511 2.4621809 -2.4107287 -2.8515532 0.55677426 -8.795278 -4.6492167 5.042222 1.8735152 8.7396345 -4.242126 -5.125163 0.42932594 -4.937096 -2.5527375 4.572048 10.363248 6.802772 -1.4340897 8.405604 -0.85441804 6.158948 0.5112427 -7.452853 -1.7628399 -1.4952196 -7.705021 2.3035302 -0.7532426 2.1839776 -2.650545 5.119533 7.180881 4.980273 5.5827246 5.2942963 3.3299599 -4.4210644 -0.94386125 1.2540456 0.69764197 -3.6580229 -0.46919632 -8.855058 0.41351098 10.90707 2.65946 1.5445968 2.2799325 -0.23737073 3.2313547 -6.6614866 3.4025273 -1.1047914 -3.590504 1.9757061 -1.2283792 2.110136 -2.3522794 6.505137 3.3446705 2.0468218 -4.431022 0.2677549 2.125504 8.545059 2.4279604 -1.7899344 -0.59071666 0.4582481 10.0559 -6.284475 2.3251817 2.3813074 6.3507786 -1.7851129 -1.2879469 0.07827392 -0.77771956 0.6246061 0.81942034 4.18534 4.2500153 1.8137723 -5.211324 -1.8185666 -6.111122 4.4402847 -1.7253631 2.3494751 3.2975476 6.3504133 -4.3622556 0.92724043 -8.9570055 -3.5349026 -0.5756111 0.7545945 -5.4326644 6.7139115 5.868225 8.313792 10.848913 1.5929761 0.3266152 0.22237526 6.893392 -14.534797 8.160217 12.159485 -4.190881 7.4315987 9.263534 -5.5586524 -4.6410737 2.664066 7.6155047 -3.1964598 2.9018643 0.41103894 11.459064 2.0787127 -3.5832753 0.41726413 2.2950351 4.7378573 8.741566 -13.596978 -3.6832843 8.021074 -6.5350924 -0.38948414 -0.51162565 -2.1749039 -9.014973 2.7328808 -1.8409663 1.8442736 2.3908224 7.692843 11.786727 -1.9482167 -8.918501 4.6657786 -1.8705354 -4.912826 7.4063354 0.94592595 3.8035822 8.346082 -3.3242595 4.5400515 0.33429548 7.5076394 -0.08073941 2.613719 -0.8550621 1.0467013 11.634174 4.1644926 -7.733803 -6.951968 0.8822699 1.5518556 -5.138287 0.66731185 7.040753 2.650669 -3.5910327 -1.2462211 4.802799 6.6660485 2.1854453 9.87812 0.4474207 -2.202404 2.0185032 4.4309406 4.5373826 4.0070395 4.656657 1.6885421 -1.4732194 1.7639633 2.209595 0.40576327 2.730881 -5.239317 0.89897764 -3.430675 2.9762406 -1.1067388 -2.1785126 1.7540691 5.822863 -7.4267635 3.2276523 -2.326017 -1.5287943 -5.3958597 6.127601 -4.2106085 -3.7090635 7.9010243 -5.1821923 3.8586185 -14.878088 3.5860577 -7.289206 -0.286282 -4.9857593 5.7371817 3.7759044 2.122084 -1.7668327 -4.4081945 2.6129234 -0.122921936 8.2606325 -1.9711959 -6.7403135 -4.4436316 -2.6677315 -1.3746749 2.0340092 -1.6323521 0.8959111 3.4248328 -1.5855944 -0.8603805 -4.350237 9.505985 7.6489973 1.5925629 -1.5730585 3.0664227 2.636881 -4.495848 7.9196935 -3.3241584 -6.9841332 -3.7267225 3.1432939 -4.59562 -3.5386763 -3.754273 2.0014346 1.5047176 5.8819766 -3.797053 7.7666497 -3.0131502 -3.8444588 -2.451636 -0.81308377 2.3310828 -0.24098195 10.473467 -1.6794219 0.42599356 6.536905 -4.3394547 -6.3507023 4.275035 -2.2305615 1.9727713 7.4545116 5.68212 0.88141835 -3.2171552 6.1857038 6.574304 4.8894215 0.62986565 5.037711 -2.0474975 2.5408275 -2.950728 2.5200481 0.27072316 2.0522995 2.0249727	(R)-2-hydroxy-alpha-linolenic acid is a HOTrE that is alpha-linolenic acid substituted at position 2 by a hydroxy group (the R-enantiomer) It is a HOTrE and a 2-hydroxy fatty acid. It derives from an alpha-linolenic acid. It is a conjugate acid of a (R)-2-hydroxy-alpha-linolenate.
52952205	6.1092486 22.002848 2.6413062 -8.901148 -1.7049477 -36.13917 -9.299868 5.107084 8.812939 14.028851 12.033985 -19.522041 -16.313765 21.502373 7.497103 -8.101555 18.115229 -7.902408 -56.307507 21.912004 -20.565523 -31.942242 -25.020645 -17.753906 -25.81295 10.500686 2.4569402 31.498608 -1.6067649 -19.663437 9.584072 -8.808639 0.60449815 23.776894 48.145885 -2.0870783 -8.745767 29.280773 -1.5364162 3.4182715 -26.91223 4.89315 4.239968 -4.073036 -14.19559 -9.299891 0.7641735 6.1747546 -1.2692645 42.91072 25.77781 -3.3079278 19.206038 3.1193457 28.729311 1.1524558 -8.704534 15.042036 -10.754588 1.0503933 7.3083763 -24.963163 -3.3648205 30.713835 -4.891693 5.3309093 7.643072 12.978634 8.374099 -18.097048 -4.202284 5.8580084 -27.064457 12.352758 2.2815166 -14.596146 -36.458862 38.510593 3.6468487 16.968151 -31.74199 -11.794391 -5.443978 19.355324 12.537663 -12.669207 14.158493 -4.6727138 35.901825 -18.441038 -1.300156 1.7462138 0.47155067 6.956741 -9.112952 -3.4924302 11.585359 2.4761426 4.4211445 -4.1607466 19.71779 -11.427934 -32.131252 -0.29543772 14.409088 19.27179 -3.7006347 -9.869796 -1.952633 18.932745 -16.838064 12.844883 -1.0032816 -5.0651236 32.997044 -20.61581 -4.943694 14.390339 30.741411 25.18279 23.139732 10.933147 -24.622929 -12.446885 22.359703 -58.488842 47.47317 21.433271 -20.27191 23.229012 14.602945 1.3459216 -39.76332 41.054672 52.643425 10.0951 14.362072 -3.8380055 33.222584 32.933155 -16.348063 -0.11215685 1.8945576 14.69257 43.96854 -25.34455 -21.17381 40.77152 -30.139797 4.960977 14.48253 5.785774 -29.81127 11.838652 -6.614613 5.4678006 37.06339 23.075388 46.34427 -19.283094 -44.53585 7.159088 -22.950457 -12.114462 11.606202 -6.999959 62.966354 32.737656 -28.470558 -1.0497113 13.573586 32.43414 11.537832 4.835812 -13.638199 -1.3359553 24.166775 28.054243 -20.387838 -13.823533 -13.264746 5.94299 -31.700981 1.53812 9.879201 -5.85764 -2.2362394 -10.723722 8.143667 7.304532 16.444431 25.08698 7.656229 8.76432 1.7303165 7.6089454 10.384497 3.6191278 9.669277 10.888605 0.741232 -7.786592 15.207207 38.518253 12.819302 -3.8766897 0.03155841 0.94235855 2.3259168 20.546524 0.42886484 -11.539648 -7.5285764 -19.290129 -5.2624435 15.818864 -2.939085 -9.492264 8.6640005 -11.318842 -2.1218512 -4.9867153 -10.825422 14.371977 -27.223864 -15.4561825 -24.16899 2.3841128 2.5384455 14.287841 1.7801569 7.5489135 6.939312 -1.4717662 -4.2640605 5.998847 27.575062 -2.4648795 -28.063786 -17.238174 -12.975797 -11.564644 -7.875918 -3.028496 13.549665 5.6431084 10.822765 -13.497821 -14.817472 -6.622598 18.741516 10.989325 -10.022073 13.885127 9.621792 17.92933 10.955064 -34.90697 -17.220543 0.3988134 -20.376408 -8.785641 -6.0380397 -5.859067 1.0372187 -6.2166967 7.6988773 -0.89112055 31.29865 4.404455 0.0022652857 -12.83169 5.956118 8.9417 32.93364 19.741932 -6.2105436 -13.368318 12.412891 1.26984 -19.178526 -13.245991 -4.3090754 11.101441 22.31562 -14.794335 -11.227511 -19.99397 31.075804 12.802957 14.605368 -4.866386 39.086044 -4.057943 6.8472257 -40.28329 3.1326723 -13.468632 7.005004 17.911467	Pescaprein XXI is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line It has a role as a metabolite. It is a resin glycoside, a pentasaccharide derivative, a cinnamate ester, a macrocyclic lactone and a dodecanoate ester. It derives from a trans-cinnamic acid, a (S)-2-methylbutyric acid, a dodecanoic acid and a jalapinolic acid.
15340727	5.6794972 9.367518 -2.831515 -4.9951186 -8.589374 -8.024011 -7.150613 -2.2924998 -0.8078669 9.167222 9.379196 -10.542496 -1.5300529 14.289773 4.069061 1.0684016 9.758209 -3.1239 -12.682305 6.9102626 -8.80524 -11.292686 -8.985597 -2.2964807 -12.06314 3.1168106 1.80584 19.377375 -1.2851201 -7.8545375 2.36139 -0.6208973 -4.1763306 8.98009 15.682712 2.7389596 -1.7063606 2.990136 -7.704381 2.0643537 -4.3583574 0.86150396 12.024818 -1.8738136 -4.86759 -2.971727 3.4727576 -1.2160805 -2.811119 5.126518 9.101466 -3.8641894 4.8160477 0.75017697 1.3985267 6.794145 2.103567 7.2564483 -0.80662555 -3.9494176 5.564793 -10.764147 -2.7501109 14.376881 -4.247604 -3.0292273 5.578846 7.074096 1.7447623 -6.358286 -5.3463326 5.197676 -9.73311 -2.4940674 3.9255526 -4.163024 -4.443005 13.409214 5.2312217 6.9708934 -3.1101236 0.04467371 -0.16247611 10.849355 3.3419383 -8.500545 3.257792 -6.7258253 15.876721 -6.061525 3.4490395 -3.9994593 -2.3908901 0.85848576 -3.3350337 9.1517935 -1.1926248 4.895345 -7.546801 -2.5843847 1.6378742 -10.028628 -8.316297 0.58345634 7.7111773 3.8489904 -9.748563 -5.550354 -5.4482656 8.715018 -10.218644 -0.36324143 -0.29809645 -1.8573961 6.672594 -4.4490814 -3.0503175 0.74391544 6.314836 10.185695 4.6043077 3.0924168 -3.430271 0.85203075 8.519372 -13.102079 11.564116 7.352678 -6.082788 5.294108 6.063977 0.594488 -10.958911 -0.5163112 8.726973 1.3688298 4.318356 3.4889028 10.31679 6.5030828 -6.0088716 0.61707246 -0.61611474 5.3604193 1.6788838 -8.910485 -7.375157 4.3680735 -4.621775 -2.2412949 -5.4279056 -4.3995914 -11.61927 6.224598 5.567302 -4.7524548 2.6221282 5.843806 6.6119905 -5.35602 -3.6726735 4.4284377 -3.817005 -5.6248336 -10.708591 -1.3756391 9.757871 2.5177112 -5.207756 -4.1647654 -3.312725 8.06203 0.11027472 0.8283704 -4.221111 -4.7877283 1.4074186 8.993403 -4.434306 -0.92426646 -2.8105226 5.1623573 -9.71503 -0.63097626 6.7187533 1.2615429 -6.068603 2.5349047 3.230555 5.1706567 8.040592 8.125007 5.694335 -9.715038 5.1518927 1.384989 10.069557 -0.26332 3.6402278 4.0011883 5.094964 2.6423984 4.8706465 7.494435 4.311415 5.672062 5.956685 -4.174649 4.919488 3.8591251 3.0754547 -1.4501152 -5.6293864 -6.0410557 2.2085397 2.6390336 1.2337177 -2.6071348 -0.5417725 1.6509761 4.6907105 -7.170347 -3.008422 -0.034184497 -2.3975773 -6.687974 -4.1022215 2.462808 -1.6999938 7.698074 0.69352525 1.6770029 5.403379 -3.3053582 6.5159583 0.76093996 2.5614014 -0.64303744 -2.1175544 -11.850826 -8.781767 0.43660176 -3.0269113 1.4752325 -4.847331 0.27044857 -3.902035 3.920209 -5.5704966 -5.21787 5.265547 0.87418455 -1.9849603 4.413604 0.20318255 5.7220044 5.417538 -0.2541902 0.4755438 2.6817665 -5.4808707 1.485416 -7.0831537 1.7991254 -3.4917977 -1.3624704 6.0976553 -0.9634544 5.1174436 -1.5249987 0.40261668 -4.1113687 -6.748482 8.506389 8.306767 -0.527767 0.5477463 3.936368 -0.73709583 -8.429143 -12.592333 -0.10079424 -0.42843062 4.7996626 2.834597 -5.244048 -13.68405 0.14355546 10.56047 5.1462708 4.565556 0.033648975 14.043879 -1.7800903 -6.12373 -13.302169 0.19541454 -2.8304646 0.73266613 5.3823853	(22E,24R)-3beta,5alpha-dihydroxyergosta-7,22-dien-6-one is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at position 3 and 5 and an oxo group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is an ergostanoid, a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid, a 6-oxo steroid and a tertiary alpha-hydroxy ketone.
11647397	0.16318682 10.866495 -4.730365 -5.746813 4.216824 -6.4095764 -13.161383 4.901718 -5.184522 4.6807 9.836462 -8.702335 0.12579456 13.544323 4.0676455 -2.6294425 5.260142 1.432109 -12.27907 8.018661 -9.36656 -0.8197564 -3.8995848 -8.23714 -4.260182 -1.365732 0.46259725 10.861056 -0.51352876 -4.5771112 2.2062893 2.4751418 3.7636752 7.165565 3.3004637 4.295712 5.8524394 3.3894174 1.4170805 -3.5391595 -4.4703693 4.7408433 3.831427 -3.008275 -3.080334 -5.126058 10.978924 -6.980046 -1.4306175 4.5396495 9.700459 0.92517006 5.1403394 3.9250135 -2.5644102 0.072478436 -1.5052344 -3.6617641 -8.915498 -1.932054 3.0943153 -0.65628606 -0.58809936 3.4739318 -2.081884 0.6055658 -1.309009 1.0425217 -0.40910453 3.2443583 -1.4988344 2.073378 -3.526188 0.31969547 -3.5002506 0.93225646 -4.7207713 10.371007 10.185552 8.573619 0.4202116 -6.3237996 2.2166855 3.4770448 -2.0312955 -3.9820738 1.2874914 -3.6905951 13.826937 -6.4013834 -4.555186 -10.4430065 -1.1462595 2.2082193 1.0597916 4.3434134 -0.23515403 -2.352495 -7.5586467 2.8617482 -3.0506423 -7.196279 -8.714399 -2.1889853 5.766187 2.2517262 -0.8864209 -5.9228625 -1.6735861 7.3228397 -7.6339545 -3.5629098 -3.5741992 -4.0430536 11.047573 -9.325125 4.46776 4.6642804 4.40147 9.558345 4.950416 -3.4849687 -10.579088 -2.5864675 13.573235 -8.024659 14.29215 6.1013384 -1.613144 4.724535 7.8069024 1.9519136 -14.867298 6.2404723 12.430968 4.322823 -1.2464877 -7.495883 3.9407225 9.585288 -1.8273859 -2.716625 1.0208862 8.047438 10.105255 -7.9272714 -5.885511 7.7558756 -10.671121 3.0357537 10.57167 -4.3532424 -14.413548 3.7039096 -2.2459135 -3.7392027 6.165076 1.4300193 2.9442732 -11.234434 -1.5975151 -3.4600866 -11.678876 -3.3738735 4.1357346 -8.982215 14.935687 4.3581085 -2.9732265 -4.7176914 -2.303729 -7.5395646 12.159675 -4.2366924 6.5083942 -5.6531034 1.6977582 -1.0599934 -5.2141595 2.8640232 10.069063 0.33628106 -2.5637567 -0.96293277 9.537143 -0.8540095 -6.465906 2.802392 -2.2939675 -0.14137192 14.322032 -4.0414934 -0.8405239 -5.7295375 -6.798393 -2.807637 0.020735785 -4.513862 0.7559344 -0.1282543 7.318723 -10.443379 2.832879 5.045805 1.0029857 6.921508 -0.567173 -2.0648315 10.267485 7.0236974 -2.947174 10.575669 3.944241 8.097995 8.612608 5.744489 -1.5445062 3.0217578 -5.8299003 -2.6709206 7.1915236 -17.49506 -10.8020115 -5.2232575 -8.2867985 -0.6153226 8.984076 -7.6504803 3.5834093 -2.8630817 -4.526143 10.295639 3.567295 -5.1479692 -1.8400173 4.162252 -1.5697982 2.9664176 4.585369 -0.99404347 0.7697762 -9.965347 -6.5307055 0.11288813 -2.0523627 -1.0997794 7.3986363 1.6992081 -6.158623 2.4213712 3.3905628 7.320908 12.28467 -0.50797904 -9.005195 2.7753942 5.528361 -9.269477 1.7008177 -8.745565 -5.559883 -1.1519802 -8.135556 6.5930667 -10.75724 -1.8272327 -4.9143295 1.8829551 2.6290758 7.2640457 3.9770563 -0.44289005 3.1065316 9.059165 17.288458 -9.747199 4.7800217 2.406696 0.811415 -1.5070359 -9.382668 -10.776068 -5.516501 9.116446 4.348269 -5.1972938 2.7420557 -5.502803 3.9000528 -4.6094055 1.9278188 0.55240387 10.585249 -4.273138 2.3944466 -8.151209 1.2342579 3.4202054 -2.086648 5.4616723	9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine is a member of the class of purines that is carrying 9-cyclopentyl-9H-purine-2,8-diamine in which the amino groups at positions 2 and 8 are carrying 4-methoxyphenyl and 2-fluorophenyl substituents respectively. It has a role as a c-Jun N-terminal kinase inhibitor. It is a member of purines, a member of cyclopentanes, a monomethoxybenzene, a member of monofluorobenzenes, a substituted aniline and a secondary amino compound.
94206	-0.026751585 1.550026 -0.94627833 -1.9630578 -2.0212736 -3.5359058 -1.1950111 -0.01871626 -2.3789861 0.37345546 2.1495242 -4.931325 0.66667324 0.19541647 -1.2926834 -0.9729403 -0.9565654 -1.1616199 -4.2685986 2.0385664 -3.0739675 -2.5218854 -0.33803606 -2.4731264 -1.6878757 0.73076576 0.052101195 2.1336577 -1.0949521 -2.1660619 0.72688913 -2.138052 -0.8239365 3.0120869 2.5901654 1.393014 -1.7555025 1.6579996 0.3105682 2.7428427 -1.1194811 -0.18246655 -1.3434644 -1.587757 -2.8728652 -0.5756642 -0.3824409 0.80337507 -0.7031757 3.0394967 2.1994188 1.0366101 -0.5621365 1.8013874 0.98936 0.45282775 1.0282322 0.46135175 -0.7019407 -2.1227431 -1.178618 -3.5518441 2.3772624 4.6777024 -1.3593588 1.328783 2.7714617 1.8368056 -0.57802665 0.43647048 -0.045683295 2.1777854 -3.1076577 -1.3991487 -0.8620087 -0.5680665 -1.4766037 1.5035839 0.16647393 2.5768301 -2.0291154 0.024006736 -0.8459083 3.2440224 1.6603577 -2.277749 -0.110687345 0.5960984 3.6995797 -0.39736107 -0.43648708 -0.48573387 -0.9191764 0.9020263 -0.46832183 2.8790736 -0.015118912 1.2232215 -1.6130753 0.19470829 1.649301 -0.14092924 -1.1288645 -1.0074272 -0.46020842 -1.0477993 -1.0352852 0.99142164 -1.5499843 0.9895327 -0.66354734 -2.666268 -3.1277192 -0.23604444 0.5543475 -0.25498307 1.2944832 2.7270315 1.6410342 2.2700424 0.7235259 0.45711625 -2.1831052 0.32719374 0.72585094 -1.7429422 3.4635787 3.5893538 -0.51772153 -0.5502811 4.0587583 0.14424644 -2.6569 1.80748 2.4452264 -0.4990483 -0.58952427 0.8590542 4.984796 -0.6566491 -1.2708857 -0.50235385 -1.1630645 1.3175523 3.4693692 -4.3705006 -1.3170226 1.5278624 -0.88342154 0.5577616 -0.7314656 -0.70724237 -3.901743 1.4048259 0.6795802 0.06136729 2.4188507 2.0494907 2.0970669 -1.2370305 -2.206631 0.23530406 -0.6902809 -2.7419498 0.44331712 -1.6735848 4.0505247 2.1904387 -1.5554035 -0.2243917 -1.0102172 3.3516858 0.547075 1.2067751 -1.5281526 -0.9455042 4.6077366 3.4471302 -3.336369 -4.9408336 1.5322808 -0.78463817 -2.625612 0.69717723 3.214352 1.0595658 -1.5594176 0.4641656 2.1134477 2.4990952 2.095841 2.6369116 0.87490547 -2.0297663 0.41331404 -0.20653875 1.8168496 1.2332999 0.49697372 -0.99028003 -1.0837587 0.15018055 1.1975031 1.5790255 -0.35582125 -0.71867585 1.5448052 0.21387222 1.8205097 1.1187441 1.008773 -0.56588984 0.34521896 0.63119024 1.3053454 1.423204 -1.987394 -0.33563763 1.7852598 -0.076188445 -1.0723093 -0.08443637 -1.9366429 1.7411684 -5.204611 0.6596478 -2.0821707 0.97665703 -2.4827747 2.1428936 0.9469913 2.4499536 -1.973894 -1.8169742 2.1017735 0.7371005 1.7861978 -0.54441386 -0.8184543 -0.8324138 -1.0833441 1.2047256 1.5670041 0.20326841 0.45822668 -1.3649142 -0.949679 -1.347205 -2.2014737 -0.3247518 1.9846872 0.88707495 -1.1988997 1.2524332 -0.53352654 0.0497343 1.0338764 -0.53035015 0.26886606 0.8285055 0.2437345 -1.2315456 -0.75517327 -0.118603334 1.2765055 1.1294379 2.0379581 0.25282764 2.144505 -1.2046548 -0.18353203 -1.5454402 0.04972413 0.20664276 2.2760007 -0.29979953 0.19194196 -0.14431812 0.35940424 -1.3389714 -1.8756907 -0.024669886 0.24396272 1.8918619 3.139791 -0.02814741 0.32111713 0.5244225 1.0002066 -0.28115007 3.943268 -0.905511 1.9952254 -3.3143215 -1.6172199 -3.590081 -0.89013064 -0.016750764 0.46270016 1.4661597	D-alloisoleucine is an alloisoleucine and a D-alpha-amino acid. It is an enantiomer of a L-alloisoleucine. It is a tautomer of a D-alloisoleucine zwitterion.
76196	-0.012598649 2.6836197 0.55227107 -2.40782 1.1594148 -4.8889956 0.26540232 2.1841817 -2.4888456 2.7616472 0.8056047 -3.9000077 0.9769435 -0.57648087 0.37407005 -3.3450952 1.1844324 -0.2203483 -4.7317185 3.2326808 -3.0185108 -2.5800023 -2.899518 -8.007632 -0.71754426 4.6267595 2.0912905 5.627121 -3.7621236 -4.1225667 -2.9221628 -2.5332773 1.1140577 6.37415 2.4263573 3.315327 -3.2959867 7.0171733 0.6779379 5.6368866 -1.575999 -1.9606141 1.7759659 1.5040318 -6.5208592 -0.6934733 0.14058742 0.98307896 -1.5851412 3.5585911 3.1350021 1.3378314 3.3818998 5.086524 3.3006568 -1.7574372 1.3202685 0.09962271 0.96038336 -2.2804132 -1.1798805 -5.956476 1.4411615 6.869839 -1.7965871 0.21728486 0.6176172 0.90246886 -0.085426 0.16418317 2.103515 2.2511399 -2.3951015 0.6586943 -1.4640907 -1.7474312 -2.7310197 1.1385157 -0.59337616 0.72025275 -3.3554797 -1.9350722 -0.79608536 3.6523435 2.1003208 -1.8756695 -2.633948 2.546876 2.792599 -1.550549 -0.78830487 3.6351678 1.8774074 3.2156954 -0.46806276 -1.7840053 0.31258368 -1.8607637 0.46394995 1.9893894 0.70433784 2.4624662 -1.6705116 -0.6642091 -3.4535375 0.9575878 -0.93381035 0.6456972 0.723819 4.5664883 -2.1113126 0.350165 -5.041808 -0.37305743 -2.5120802 -1.3426207 0.8085464 1.4633582 1.3653421 5.1866503 2.376762 1.9089508 -2.6190917 -0.9088851 1.3850241 -4.6239905 5.6098447 2.9213378 -1.3135548 1.81694 4.917191 -1.6998844 -1.6585568 3.365569 2.8681605 -0.21133147 -0.18064368 2.2408016 8.31268 2.2180328 -1.7571243 0.86478335 1.077014 5.1411257 7.08469 -6.308609 -3.2217321 5.147617 -3.7232506 1.8042736 1.3770475 -0.41342294 -3.8138266 1.1916924 -2.048453 1.1038765 2.419287 4.7339144 6.95464 -2.5542388 -8.027025 1.5286252 -1.8296897 -4.0431337 1.7997936 -2.1792018 4.8656945 5.0529966 -3.6012886 2.2481813 0.077709265 1.968225 1.1513177 0.78562206 0.066694215 -1.174265 8.124421 3.2205303 -4.5579877 -4.644252 2.8712025 -1.4871613 -3.1900363 0.8210527 4.510694 3.8175397 -3.8974967 -1.4731884 2.1955137 3.833096 4.6597624 4.667866 0.080235824 -2.0905075 -3.0701358 1.1968019 1.212104 3.238152 3.5783398 -1.7063254 -5.1625986 -1.9753582 1.2953393 4.1967626 -2.1442914 -2.0114639 1.3138342 0.20464474 1.7754016 0.41102788 -1.2642531 1.3815199 1.5753274 -3.939989 4.6389084 -0.06306224 -5.5417204 -2.4974902 4.323634 -0.027828768 -1.2901101 4.5737934 -3.5816276 4.268032 -8.808995 0.8168815 -1.8423271 2.7119431 -3.399055 2.534565 1.0615326 1.5676193 -3.8253748 -3.200363 0.24478492 1.8405126 6.1244545 0.45302075 -1.9428974 0.10131031 1.4907781 0.4928616 0.55265856 -1.0562559 0.75107527 -2.4367454 2.7545948 -2.917813 -3.8208735 0.53729844 5.5842786 -0.19932345 -2.0388284 0.2838056 -0.24216346 -1.1094282 5.751983 -4.322685 -2.598221 -2.7179167 2.023798 -4.995943 -2.3596854 -2.3760605 1.6690757 0.7722285 4.4813232 -1.853925 4.8639283 -2.2512782 -3.0267417 -0.15033281 5.683447 5.124219 2.5399137 3.3347325 -2.3461742 -2.5043697 -0.43324527 -3.406467 -3.0641148 0.004557375 0.9051362 -0.7942511 3.8084342 1.0219483 0.73759806 0.21305709 4.78515 0.9218391 7.2518935 -0.075417444 3.2398405 -0.95744824 1.0942338 -4.412814 1.7900214 -0.6516679 4.244266 1.9098386	4,4'-disulfanyldibutanoic acid is an organic disulfide resulting from the formal oxidative dimerisation of 4-sulfanylbutanoic acid. It is an organic disulfide and a dicarboxylic acid. It derives from a 4-sulfanylbutanoic acid. It is a conjugate acid of a 4,4'-disulfanyldibutanoate.
91826606	10.551224 29.829552 9.875141 -26.132088 14.146683 -41.619434 -5.79061 28.887285 -9.387697 17.492714 22.967464 -38.5375 -3.4857683 -9.146596 -4.781885 -17.938574 0.49248302 14.197495 -58.35586 14.397053 -33.18934 -32.940903 -10.297731 -53.30583 -19.862055 27.045387 4.6230774 40.425552 -24.937304 -28.130474 5.7496963 -20.500868 -4.5783663 32.19331 41.995502 22.080042 -21.398212 64.907776 -8.088434 27.061888 -23.136951 -23.672106 -6.7644157 -12.218569 -49.532227 -3.529574 -8.60902 17.680906 -2.5196724 42.76201 38.774254 11.282406 30.217793 23.280552 35.024376 -29.849705 6.4366064 0.97481 -8.083152 -18.982607 -2.1617155 -49.333023 14.941843 58.243122 16.061508 6.5544 4.016891 -4.5337443 18.649836 -7.4702444 -1.2737818 1.878835 -38.180565 32.901287 -9.023584 -0.24790561 -25.46269 34.495617 4.94126 12.587181 -39.132343 -14.971813 -4.602964 28.046766 12.804729 -8.160573 26.51645 17.367859 58.852455 -25.62282 7.068168 24.765932 20.261791 2.0025642 -4.369563 -5.581301 21.29396 -5.903066 25.711296 23.264084 33.837944 22.86137 -34.22475 -7.849334 -28.328905 18.767782 5.27027 1.8774956 13.008903 49.29181 -31.344097 20.135418 -31.65479 -3.1700726 20.167542 -8.357831 -9.398881 19.189566 33.92644 38.50547 51.95265 16.931206 -45.905144 -6.176442 20.844309 -70.98398 50.9448 52.479733 -4.458715 35.574387 50.019627 -18.853548 -32.21162 39.843433 49.9807 -8.973124 23.530622 10.80874 69.23158 12.595882 -30.768421 1.8518962 -2.236987 25.358767 65.72081 -67.05762 -21.613434 61.58927 -44.293453 11.432665 24.868011 5.588577 -39.76912 12.817399 -22.145756 22.369558 46.856743 55.579895 76.27228 -8.858308 -56.3182 7.9453907 -39.75829 -29.273258 33.028206 -5.0577965 55.995846 41.437027 -34.583416 25.94183 26.561 49.686817 4.617152 2.8081937 -14.577424 -5.971126 71.03839 34.169003 -47.245 -55.072796 -1.5506352 5.9143715 -28.850803 5.600242 33.12454 16.75287 -6.965461 -3.0204718 26.517477 32.302208 19.513708 59.744087 -4.710712 1.5469754 -4.0963626 11.00565 9.917653 25.50207 14.6326 7.5672317 -34.26071 -11.693919 23.761454 30.43118 16.3967 -24.801243 3.02735 4.2331595 4.9374504 20.894884 -12.577207 -8.683129 12.954391 -34.234028 -6.7309446 6.497492 -32.25739 -6.61615 42.266285 -16.809559 -19.35206 22.051409 -21.611103 29.403244 -75.37355 -2.319266 -31.333986 8.210854 -22.89709 30.946709 2.9241033 15.323027 -22.953444 -21.337517 4.095381 5.9362617 58.748375 -2.4923072 -30.57672 -2.2849193 -2.7285948 -7.672812 15.759217 -14.415492 27.32145 9.307945 7.832738 -18.60125 -17.854343 22.114344 28.789644 0.63678557 -9.348241 10.173887 7.1506176 -0.7339493 23.095419 -44.486317 -28.217213 -9.449965 2.5369763 -29.163021 1.2730376 -22.147955 32.69053 -4.9521484 7.5891128 -19.241343 38.191383 -17.060144 -16.6223 -12.044364 12.230447 2.3826854 24.704233 51.218105 -22.221256 -33.927242 31.83715 -9.078508 -16.72116 -11.0161495 -13.277401 -6.402107 41.039143 3.5007854 7.440543 -12.626672 29.556229 13.237851 38.938908 -0.5540208 39.381916 -8.332295 17.076536 -50.027073 12.970894 -1.1471674 22.407053 28.976574	Lipid A 4'-(2-aminoethyl diphosphate) is a member of the class of lipid As in which the 4' phosphate group of lipid A is replaced by 2-aminoethyl diphosphate. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A 4'-(2-aminoethyl diphosphate)(3-).
54671716	0.9540174 6.6338186 -3.8067193 0.6653796 -3.9871275 -5.8227997 -4.414124 -1.0697937 4.691964 5.0424156 2.4551806 -2.6747859 -2.2593157 12.332859 0.5707534 0.46522853 9.796754 -1.78104 -12.248637 5.350912 -2.2306917 -8.898101 -5.8118615 0.7972482 -6.501559 -0.524376 0.061600864 8.811658 1.5343953 -3.259655 2.00867 -2.1247933 0.011743203 5.5000772 9.24438 -1.83429 -0.9817288 4.0580106 -3.716984 -3.0956643 -3.4499245 4.5692687 5.0665054 -3.2933648 -1.8231612 -8.133647 0.38871697 -1.5137043 0.45350367 4.919018 6.1010323 -4.6252537 5.080701 0.63256454 3.8653958 4.359078 -3.1597335 2.5727572 -2.6608987 0.2871824 4.188197 -1.6428982 -4.043486 9.606989 -2.1497028 -1.9911325 4.338456 6.7252436 2.430845 -2.9873624 -2.7654362 1.9887359 -4.40233 0.7335341 4.1581745 -2.6485183 -6.1910295 8.852783 3.839305 6.1957345 -4.698419 -2.1486716 1.8712857 4.5111814 0.33580667 -4.08808 2.881708 -4.054297 8.594913 -4.539555 -0.09506898 1.0455806 -1.4939737 1.5729549 -4.1899095 1.6008949 2.5790334 1.6567836 -0.70025223 -4.3567963 2.8245556 -6.4323864 -7.8335853 -0.26821092 7.1046557 4.683662 -1.6299464 -5.8922405 -2.6442497 4.1749306 -4.9375615 0.70839113 2.1274085 -1.5003095 7.204012 -4.648911 -0.31514895 -1.4445521 6.458235 3.3204403 1.8194653 1.1473634 -5.0659356 -3.3026338 6.567092 -10.106796 8.938898 0.7136911 -4.7230144 6.6558905 2.488196 1.4306483 -7.609638 4.531836 12.240014 2.2324567 4.028049 2.9462943 4.690396 8.581162 -1.8324482 -2.0283659 -1.3272346 2.6040769 5.1375937 -0.87192214 -4.4475265 5.52973 -6.713631 -1.1399575 1.5583181 -0.026318515 -9.75491 3.208188 1.8643452 -1.211919 7.3182015 3.1826742 4.212004 -5.2640853 -7.203682 2.3099892 -3.787965 -1.8766735 -3.2891266 -1.1463733 12.111399 5.0009503 -8.034626 -3.4547958 1.2369782 4.9558997 2.391635 0.66162825 -1.9355832 -2.896545 2.065425 5.780804 0.68973297 4.5990114 -2.1648796 2.4376705 -5.8963594 -1.8270338 1.8598702 -3.6766396 -4.641859 0.6444863 5.041195 0.034252748 4.2509365 2.9826431 1.5935159 -0.58213186 1.5537624 2.2507331 5.349151 -1.1631815 1.8377488 4.035752 2.1386433 -3.2491744 2.8681307 7.742441 4.1506553 1.7477742 2.0816934 -2.8831537 3.538287 3.143696 2.5376053 0.38523838 -2.0897727 -5.8606277 -1.0768377 3.3056285 0.78969854 -0.8842982 0.47790346 -1.1437917 1.4690442 -6.468868 -0.7207537 3.365328 -3.5793822 -6.4006104 -3.1147954 -0.80067176 1.1175288 1.087028 3.5875242 1.162087 5.081055 -0.36379385 -0.7076372 1.9332993 3.982786 -0.26590392 -3.4481752 -5.594906 -3.0380187 -3.834734 -5.2450223 0.16667746 0.0038178377 -2.456295 1.2368498 0.2574575 -1.3014055 -6.735925 4.0020666 2.966143 -3.566197 2.5787692 2.2073202 4.9087667 4.4429502 -5.0643454 -1.0852233 2.0053086 -5.190062 -0.4529296 -3.6453137 -1.1443052 -5.566317 -2.7327538 1.2279143 -1.079967 2.8625977 0.031451806 0.018662617 -2.230031 -0.70349336 4.2575107 5.0525155 -0.5074763 1.3468755 1.4298142 -0.1943168 -2.8379521 -10.188248 -4.343724 -2.6146438 4.3315477 0.9155443 -6.349207 -7.6203613 -1.2779555 6.7726555 1.6368282 -0.71796846 -3.542016 12.404473 1.3062463 -1.2486593 -9.353075 3.211228 -3.8973572 0.68687713 6.256539	(1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, a secondary alcohol, an organic heterotricyclic compound, a pseudoguaianolide and an ether.
227596	3.802528 4.683899 -1.1270938 -1.6625737 -2.385684 -4.933569 -5.775173 -0.9099305 0.7607688 4.5908136 6.591363 -5.37344 -0.9307076 11.795301 3.4426641 2.3285353 7.730787 -0.7763909 -7.504679 6.6442776 -4.4372735 -4.5687337 -5.0764036 -3.552351 -4.630947 2.0991578 -0.034463078 11.478327 -0.17287177 -3.3288198 2.4467442 0.9749079 1.3256882 5.1452374 6.626471 -0.50035167 -0.58799034 4.069579 -2.6378565 -1.5447097 -5.658759 2.9545581 6.7209773 -2.068061 2.0621908 -4.1935554 4.2781806 -3.6652727 -1.4476727 4.4457717 4.9987183 -4.189814 3.657676 -0.6049211 1.5090454 4.669491 -1.8552808 3.395692 -2.9381046 0.2539028 1.8446928 -2.8711035 -4.846007 7.394621 -1.43403 -3.357352 0.4688814 2.5863876 0.5313014 -1.6882004 -2.095306 2.6035972 -2.1078298 0.40107286 2.7746565 -4.276662 -4.9637446 8.231528 5.3801823 5.049011 -1.7338524 -3.1200142 -0.8370243 4.4389863 1.8333776 -5.5866227 1.8692665 -5.1125803 10.896362 -4.281546 2.588781 -3.4049773 -2.742227 1.5419463 -0.927952 2.876955 -0.4740678 -0.13846292 -4.198097 -2.065192 1.2039958 -7.9240036 -7.6422753 -0.4492216 6.530015 3.6043406 -4.8395305 -7.4172807 -3.2626793 6.4903846 -5.2871723 -0.2654882 3.4027863 -1.1218438 7.87173 -5.945706 1.268398 0.73702836 4.346911 5.1126676 2.2150571 1.9760005 -3.2736754 -1.3340392 8.522177 -8.90435 7.420404 4.02712 -4.196097 5.4288216 2.3546262 2.276082 -9.722023 2.4992537 8.117203 3.973036 3.2214077 1.0752466 4.473884 6.7785096 -5.0781693 0.44391927 0.5691216 3.0282302 2.8924465 -3.8257837 -4.956344 3.2377555 -4.200474 2.7776933 0.8107265 -1.7129555 -7.0183125 1.2768469 1.7013761 -0.3578754 5.7559 1.9548678 3.7801533 -4.977935 -6.070294 -0.013174156 -5.58586 -1.969733 -4.0909553 -2.75353 7.999235 3.7063465 -4.492283 -3.1046216 -1.0762626 1.457469 2.6806068 -0.20199797 -1.0131664 -2.3375118 0.31955665 5.720537 -2.5640445 3.345383 0.5044712 3.177674 -6.2086906 -0.6317286 4.220963 -1.8020291 -2.6375582 -0.4243742 0.008876804 1.5510491 5.292243 1.6285282 3.700305 -3.569156 -0.5445793 1.4260085 4.1600456 -1.3233371 1.8800108 2.6184592 5.165146 -1.3089808 4.0138836 3.619646 4.2771482 3.4627845 0.23848566 -0.4817645 1.9550893 4.545543 -0.29583806 1.1501101 -2.53234 -2.49047 3.1608942 3.2011447 0.46001816 -1.3240176 -1.4430041 -0.7902812 5.0771904 -7.630758 -4.3074684 -0.5823408 -1.6291757 -4.720962 0.49779245 -1.04407 0.5614191 1.1402314 1.1602176 2.591937 4.0283823 -1.3508807 -0.4695426 2.8169363 0.6955901 1.2789732 -0.8959194 -4.895053 -3.5057507 -4.1711535 -3.704542 1.6971774 -4.1682143 -1.5504235 2.1605895 2.8847938 -1.8048193 -3.3390837 1.0387295 3.285737 1.6554382 2.0417318 -1.0537392 4.26503 3.981288 -4.7661095 0.24879038 -1.1194738 -5.572416 -0.02018869 -4.5563445 0.8418406 -7.5484514 -4.088974 -0.48679787 -1.3816164 3.0250003 1.6978216 -0.23393176 -2.2404325 -2.419551 7.1055017 8.570602 -3.5919073 0.48672187 0.09679758 -1.7051432 -4.023426 -8.4394 -6.576147 -2.9338074 3.4107714 1.8457069 -6.987631 -4.526416 -2.2217185 7.2945704 2.1503386 -0.28899077 -1.6199008 10.158058 -0.340993 -0.7192434 -7.079484 1.3757348 -2.935177 1.0891114 5.7950854	3-methoxyestra-1,3,5(10)-trien-16beta-ol is a 16beta-hydroxy steroid that is estra-1,3,5(10)-trien-16beta-ol substituted by a methoxy group at position 3. It derives from a hydride of an estrane.
25201676	3.938786 8.585049 3.885028 -0.5516897 0.45144826 -13.337429 0.79194814 4.363169 6.726494 3.892281 4.03809 -4.145677 -5.7125063 4.9857426 1.858578 -4.0431895 1.5318096 -2.3856857 -13.248551 6.639391 -7.3873134 -9.75063 -8.877163 -2.7007585 -8.706675 2.191057 0.14251561 3.4810581 -1.2951264 -4.3461924 -1.6360828 -1.1509143 1.6752931 5.023272 11.065283 1.415074 0.21276395 6.307427 -0.46112442 -0.21909298 -8.83954 2.0779305 -1.9189609 -2.1386812 -3.9804738 3.412847 3.138084 0.45694685 -2.616784 5.314044 9.475044 -3.13192 6.6687584 1.9472318 10.162767 -1.7188412 -1.4585392 1.22738 -6.082561 -2.4802136 4.3004646 -4.825976 1.0273519 4.16175 -0.2363215 1.3449186 2.6247704 1.4005647 1.9413863 -5.0782404 0.77693295 3.9750776 -7.338025 2.3376455 0.25140157 -1.5506793 -10.76499 5.181395 -0.29893494 0.89357984 -3.0720294 -6.857059 -3.3012846 -1.6678709 0.13591719 -0.6159347 8.707634 3.7613664 4.7038403 -0.9876205 -1.5331832 -0.15428153 1.0173495 -0.9485368 -3.9714205 0.083372876 10.089084 0.32574457 2.988808 -1.3823321 6.887396 2.317331 -7.6008425 -1.5132397 0.026835129 -0.55887944 0.6556281 -1.5041573 4.6993327 4.3190193 -7.0676794 0.16806874 1.5437433 0.15697232 10.683826 -1.3398548 -2.161743 -2.0826461 7.151933 2.8582706 9.242064 -0.31295186 -13.166009 -0.674279 3.129729 -10.914407 9.865995 6.9629245 -3.8993502 6.3220987 1.6442634 2.0898025 -7.059477 7.6420417 12.516607 2.840534 8.826647 -2.0692239 8.93471 6.7620044 -1.2546165 -0.1287364 0.047472734 3.5387652 12.784145 -5.4105644 -1.7581918 11.765964 -6.470586 2.0159264 7.19698 3.0511649 -8.748524 -2.544324 0.5067419 4.945163 9.721619 7.55996 9.507029 -2.1818376 -7.825431 3.4753625 -7.0583496 -1.5553339 3.404287 -4.8539066 14.008371 3.0148091 -9.03217 0.014856555 6.5576706 8.317515 5.1840153 -3.0799255 -1.8021711 -0.92825216 8.866601 5.8204927 5.5341983 -0.5964188 -5.500985 2.453288 -5.7043157 -2.1933806 0.061576203 -2.7616522 3.2838986 -4.0576053 2.0527105 -0.6529024 3.1830688 6.989888 2.0465693 2.7833068 -3.5964038 2.9205513 2.5825326 -0.44090092 -4.0642185 -0.12680505 -5.1504617 -2.7167616 5.73729 8.946232 4.4853053 2.3612804 -0.861234 1.9295679 4.135775 8.035642 0.6886916 -1.7820178 -5.0481143 -0.85472333 -4.2098765 1.907028 -0.055958427 2.448226 6.987484 -1.2510552 -3.6202984 -3.6715121 -1.3629522 5.033117 -2.1930032 -8.225422 -3.3065577 -0.5781738 1.1473432 -0.31297347 -0.915839 4.3133564 1.167881 1.648958 -0.61503506 -1.0405324 8.823113 -3.4307666 -4.1129327 -3.034742 0.36265054 -1.0210238 -1.0737975 -2.8976545 8.224315 1.0838223 -0.30176812 -1.2981136 1.5802056 -1.4949675 2.3426397 0.8594813 -1.3452048 1.5576292 3.014421 5.806433 -0.95532423 -8.938695 -2.8838043 0.96722823 -2.2102149 -1.0817068 2.817587 -0.9322911 3.4494052 -2.8695788 2.0631971 0.5272713 3.9736335 -1.4992088 0.65929514 3.5738347 4.744881 -3.7592452 9.812376 8.028129 1.2751818 -8.817791 2.4445722 4.3054137 4.868426 -5.403008 -3.9009242 -1.2199875 4.974536 -6.520437 -0.7619208 -4.780928 3.8836308 0.6424913 4.4782104 -1.3112118 7.1878185 -2.3485348 2.9274998 -5.3337784 -4.339693 1.4985982 4.94476 4.4101195	Alpha-D-glucose 1,6-bisphosphate(4-) is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-glucose 1,6-bisphosphate; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate base of an alpha-D-glucose 1,6-bisphosphate.
442140	4.7808876 8.620339 -2.350134 0.09710271 -6.098416 -5.166966 -6.41786 0.4134 2.8096383 8.949155 4.13216 -2.2299552 -0.010180607 10.3946295 -0.5379014 0.51799715 14.194625 -1.8665378 -13.167059 5.802961 -3.509516 -9.661821 -8.95231 -2.8931415 -9.620216 -0.7296488 1.2535139 12.554523 1.8737719 -2.6120157 1.3256954 -2.2865572 1.1092739 7.096532 9.843061 -3.1575868 1.6187515 5.5741415 -1.9813484 -1.608863 -5.561219 2.03844 8.226954 -2.57202 -1.7921844 -8.963766 2.125694 -3.430006 -2.6064024 4.6954517 8.383903 -3.796862 6.4646826 1.4043914 5.842715 8.595298 -2.9534624 4.3346295 -1.3592571 1.0053355 5.195085 -4.856701 -3.904644 13.978763 -1.4351708 -0.08009012 5.589404 5.2743707 4.307495 -2.224765 -2.397928 4.528461 -4.7085576 1.1883945 4.3608904 -1.2463232 -7.3868856 10.189265 5.441698 5.73679 -5.7332454 -0.7159733 3.3877184 6.780158 0.6895814 -6.68686 4.916711 -1.963124 11.664708 -3.86063 0.8576438 0.61904573 -3.1077087 3.5376518 -7.0900373 1.0838692 3.1732514 1.3005651 -1.8757353 -2.637229 5.7480125 -5.7228827 -8.817078 -0.684695 6.2641945 4.4258413 -3.8230183 -3.4087484 -1.0452445 6.838804 -4.3576484 -0.5319793 2.8156528 -1.9174536 6.0289316 -4.9749413 -2.7453816 -1.293953 8.1113 4.194215 0.49510717 0.45543808 -6.1531787 -5.598879 5.1109014 -10.460204 9.56163 2.2906597 -3.8406334 8.130041 2.0424972 -0.1797593 -10.88166 6.0513906 14.021285 2.8119073 4.119894 3.0599332 6.901093 6.5141077 -2.7475479 -1.8257204 1.6593049 4.8142233 6.1010013 -4.979364 -4.9737873 6.7966137 -8.78531 -0.1994235 -0.38628963 -0.6658708 -9.14608 4.939771 4.1482735 -0.5495392 7.57656 5.1819625 4.4368467 -4.5170665 -7.4343734 2.7846322 -5.1700964 -4.2798734 -7.937548 -0.9640416 15.795485 6.6717596 -7.864904 -3.6006393 -1.1368908 4.5719023 3.3227715 0.14392567 -1.2431906 -4.4270973 4.5535955 6.8623447 -0.5261987 5.5735807 0.02171421 2.3580167 -7.3236575 -1.2441374 3.6547601 -2.0817764 -5.686703 -0.46955934 5.8078003 0.3674122 7.140534 4.5479975 1.6970166 -1.5769867 1.1044102 4.09327 7.3210135 -1.8043633 3.1819909 5.25348 1.1517737 -4.6439166 4.478795 7.7690706 3.1412382 -0.6172405 2.4289536 -3.3447948 3.8815708 4.5524583 4.172429 1.3673494 -1.8419886 -7.1424766 0.72743136 5.098258 -0.8631124 -3.3786871 3.2691317 1.4304976 3.5105498 -6.4796724 -1.930471 4.1105266 -6.488432 -7.4195337 -4.673449 -1.2553637 2.0487447 2.8809302 4.8759356 1.8508629 6.916236 0.89111257 0.5190019 4.4619274 4.9775248 0.90963113 -4.200598 -6.0963326 -2.6532428 -4.5909624 -5.819737 -0.028940618 -0.6612087 -3.5288634 0.96285975 -0.5382251 -4.5072265 -6.859382 4.9423847 6.47217 -3.0603013 3.8015866 1.2087638 5.150366 4.8379354 -6.993381 -1.174714 2.6288557 -5.459155 1.250401 -1.7138581 -3.6805 -6.7263875 -4.645546 2.2323833 -2.3142962 5.4375343 0.5588471 -2.4805543 -1.3783362 -0.41250652 5.979525 8.249442 -3.4798872 -0.5244629 2.5892787 -2.4382226 -3.8611572 -13.787573 -6.1286488 -5.0023055 3.5243652 0.23707685 -7.579825 -9.782989 -4.236753 7.2748227 2.6931052 2.2930405 -2.5319376 14.419803 2.1460779 -0.4138599 -11.12119 5.3943553 -2.189886 1.9736207 6.9622545	Acroptilin is a sesquiterpene lactone that is isolated from Acroptilon repens and displays anti-allergic properties. It has a role as an anti-allergic agent and a plant metabolite. It is a sesquiterpene lactone, an azulenofuran, an epoxide, an olefinic compound, a tertiary alcohol, a secondary alcohol, an organochlorine compound and an organic heterotetracyclic compound.
441674	-4.435156 8.29766 1.8371282 -3.5009012 2.0193129 -24.169027 -4.247354 0.79459095 8.143464 2.8343782 6.762798 -12.46135 -6.5094275 19.652895 13.4618845 0.66077423 10.025362 -5.6773295 -32.056267 13.551048 -8.0391865 -18.716354 -4.7384243 -10.694365 -4.8563886 2.7002115 -0.020563655 12.471989 -0.7991472 -5.875274 1.1059854 -0.97862774 7.3842926 9.903377 13.236865 3.4620838 -2.904028 9.20312 2.3874767 -3.033164 -11.48883 3.406789 -2.3518548 -6.84665 1.761208 -1.9402838 8.195478 -0.67760503 2.847002 24.757626 11.13009 -1.3344539 9.853946 3.232754 10.109587 4.358218 -11.264889 3.8169444 -4.9294415 -1.3633294 -1.6603345 -8.97384 -2.4898317 5.6267653 -4.3231616 -2.5728014 3.5215402 5.191533 -3.6652284 -2.1564398 5.7830834 2.3162367 -7.7032666 5.3764586 -2.5381048 -9.15003 -19.814472 20.4408 8.129752 9.328728 -5.0149074 -10.14689 -3.4712696 1.3964554 4.8778386 -3.014835 6.0219426 -2.2633247 15.917176 -7.8410463 -2.142743 -9.680597 -0.9096082 0.85811037 2.2627718 -1.6467744 8.317478 3.55457 -5.47332 -1.8471751 8.511896 -9.521146 -18.384027 -2.8988285 14.494509 4.7554874 -1.3649741 -2.6943705 4.656832 -0.47104686 -10.94605 2.5996857 0.86838096 -2.3729646 20.495619 -12.790536 -1.2773701 2.10855 11.122161 12.718777 12.348395 2.0561392 -14.705036 -5.7873735 12.529658 -22.412125 15.488112 12.746576 -16.306797 6.870799 0.560482 3.9053822 -17.295326 8.762571 28.407661 11.074911 1.8631138 -8.841197 14.879151 18.04012 -9.930536 -1.9319127 0.27165622 6.798792 27.607279 -12.297253 -7.678861 11.004746 -16.123339 3.1776938 17.518303 -0.6578149 -22.069412 5.932062 -5.5175905 9.718304 19.859737 7.2284436 11.941224 -12.925539 -15.031482 2.5266633 -5.9493213 -3.8014905 14.051746 -4.462009 32.233658 9.558681 -7.241863 -5.5870457 6.008619 11.271956 12.908806 -4.658346 0.8135877 1.0440559 12.91904 8.417663 -6.773839 3.5928743 -4.472724 -1.6672839 -18.33896 -4.3464355 5.5670853 -5.6821594 -3.3571749 -3.2944343 0.25584581 1.055026 10.443016 2.9344482 3.1570783 5.797118 -7.037817 4.397576 5.207279 -2.1801183 -0.5616385 -2.1202984 3.9460456 -10.188349 7.4954886 11.021254 2.402849 -1.8029611 -5.4537354 -0.9940807 4.987246 7.749829 0.020796895 5.302909 -6.5835533 -3.1921535 -0.0326256 6.8893313 -2.1821027 5.9762588 2.6202006 -9.774409 0.85224104 -10.521335 -5.218704 4.379423 -8.245871 -9.335177 -0.07157106 -2.248727 5.9885235 -3.6956768 5.2446094 11.187108 6.125836 -0.5530994 -7.6700654 -0.5131076 5.6068144 2.0348194 -9.949973 -7.741123 -2.2097023 -9.010101 -6.725694 -0.3293977 9.880883 0.5653841 3.403073 -6.915607 -3.252502 -0.15484092 2.5769112 9.739915 -1.3381212 7.7272944 1.436938 7.0164084 2.4708595 -17.702606 -3.5589018 -2.731545 -6.9336314 -8.408567 -3.5826468 4.3445487 -7.2968483 -2.3744354 5.082098 3.4808686 6.4504123 5.3536415 4.2010016 -3.2536583 -0.9613664 12.886289 20.166487 8.522376 3.851393 1.3398815 8.562668 4.392453 -7.402312 -10.922589 -3.230534 6.5300546 13.174844 -11.877199 -0.056903362 -5.34664 16.384684 4.7495813 1.875616 -3.3915725 19.77163 -3.209941 5.663121 -14.009388 2.0397027 -7.499336 8.282715 5.861947	Cyanidin 3-O-rutinoside is a rutinoside consisting of cyanidin having the rutinosyl group at the 3-position. It is an anthocyanin cation, a disaccharide derivative, a member of benzenes and a rutinoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-rutinoside betaine.
4359436	-0.8805637 2.9166489 -1.0222596 -2.0273278 0.13251388 -4.027916 -3.7497144 1.7183733 -1.6407666 0.39657485 2.896647 -1.9384868 0.17301546 1.439933 0.5831137 -0.5991381 0.28224617 0.5333149 -4.224507 2.1365905 -3.1994185 -1.8841631 -0.051662877 -3.7461855 0.86141896 -0.322129 -0.7930311 3.135057 -0.6685461 -2.9968014 -1.7679172 -2.6470947 2.430997 2.2143116 -0.15843156 3.1422334 1.8773224 0.8528904 0.5228711 1.395361 -2.3687196 0.8188721 1.752339 -2.2042449 -1.1122535 -1.2555997 3.6339047 -2.8247068 -2.0632453 0.9731301 4.2578835 0.58074623 2.7771175 2.0882401 0.5193278 0.023742415 -1.9534847 -3.1944237 -2.76866 0.9750794 0.1674601 0.41992936 -0.6977098 0.33129996 -1.0516547 1.8629112 0.42568177 0.3280918 -0.8339828 1.3270093 1.0167491 2.1348147 -0.31509203 -0.5214265 -2.1519585 -0.8438108 -1.6358329 0.8778629 2.7340853 3.19205 1.0213704 -3.0583823 0.3166077 -1.2986925 -0.86477995 -1.0634887 -0.27666202 0.9095346 2.331542 0.42680657 -1.0137475 -2.7603326 -0.31246182 1.96333 -0.029509395 1.1040648 -0.19674295 -0.11943409 -4.3981395 -0.6218398 -0.27650884 -1.7590247 -2.842141 -1.7505473 0.9118717 0.1281999 -0.47761482 -2.4323666 0.36731118 1.2983 -0.6349045 -3.045553 -2.0608695 -1.6255493 3.1491075 -1.2393854 3.1919167 0.7271379 -0.018278569 1.6616979 0.862718 -2.970661 -2.0956752 -1.3840039 2.680546 -1.5993079 2.2500553 2.5035138 0.8217953 0.3629338 2.64647 0.4212188 -4.4739947 2.1268797 2.5563722 2.2816505 -0.74286234 -2.0091193 1.5863376 1.5246961 0.26400483 -0.3774993 0.0066534877 0.9061716 4.09714 -3.693311 -0.7110691 1.828288 -2.111413 0.48826456 3.2884867 -2.060433 -3.9371328 -0.23106074 0.8480781 -0.3337439 2.5951934 -1.1120503 -0.6263922 -2.354207 -0.6504261 -0.60630697 -1.688591 -1.1638844 1.9570276 -3.2685192 5.820391 1.8430864 -2.9586375 -0.8031055 -0.36060655 -1.117924 3.2408147 -0.3831988 1.9758759 -2.2655985 1.8556327 -0.40395457 -1.5586581 -0.6871877 4.321961 0.5120792 -2.7602003 -0.62752104 1.2741971 -0.16192374 -4.43124 1.6028003 -1.0136075 0.32372218 5.403391 -0.2631677 -0.43099794 -0.58444774 -3.625218 -1.0594072 2.3457706 -0.58974105 -0.92204076 -1.6551872 -0.68867654 -4.996638 0.9778688 2.1928465 0.74834037 0.7080016 1.1086649 -0.71923923 3.4286113 1.6835054 -1.9284889 3.1352987 1.508737 0.47856158 3.3040595 0.39414048 -2.6509848 -0.14039668 -0.19066532 -0.89535296 2.3830724 -3.8663192 -3.985439 -0.9708385 -3.055276 0.4675601 2.8123176 -2.2137423 0.4189222 -1.5112839 1.3240778 4.5029426 0.65715903 -0.9516135 -0.66595805 0.11154279 -0.17277794 -0.3508695 0.003943518 0.7533842 0.7034531 -2.273579 -1.3128772 1.1759452 -1.324974 -2.2461383 3.1381106 1.6843858 -2.772843 0.6288732 1.8657428 2.8980646 1.5044924 -0.9246646 -2.7469685 -0.16061786 2.1008518 -0.7185818 0.7991917 -3.3946369 -0.38231897 -0.20351678 -2.0128381 1.4061782 -3.4831567 -0.988221 -1.5241789 0.89918995 0.8812549 1.4693518 1.0710824 -0.74759203 1.6314293 4.741521 4.742507 -3.0040178 2.2790215 2.9068356 -1.4559851 0.2950537 -3.7431097 -3.4063885 -1.7876201 2.5437062 0.55022204 -0.47844797 2.3194263 -0.98382604 1.0672554 -1.0044107 2.283601 2.0357945 2.138745 -2.2131984 1.5408416 -1.1861832 0.701181 0.9545097 1.1074477 2.271514	4-chlorobenzoate is a chlorobenzoate that is the conjugate base of 4-chlorobenzoic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a benzoate. It is a conjugate base of a 4-chlorobenzoic acid.
91828292	11.909672 25.907677 2.5740488 -9.124636 1.6161286 -32.924606 -6.5726504 14.626719 8.255521 21.011856 19.954994 -22.182196 -3.8362153 19.077766 6.895432 -5.0072308 15.958868 -5.952645 -43.297607 21.565126 -28.440954 -26.721369 -27.96976 -17.320932 -26.865925 9.887994 7.514869 32.741344 -7.446729 -20.744656 1.9643377 2.9444304 0.47086143 23.33693 31.974422 7.1873627 1.0704168 21.417076 -6.8508763 3.5860255 -19.148932 2.4518127 4.574809 -7.5202312 -21.255507 -2.2851415 10.619 0.6758909 -3.860788 17.52664 24.974087 -5.126037 16.836382 8.089613 21.86132 1.2927773 4.4415903 7.7220664 -9.681711 -14.03835 10.453159 -20.063997 10.811645 28.201668 -10.898826 -3.7919843 9.912378 7.7710657 6.4336624 -1.2105802 -5.2216563 12.642331 -28.152761 9.092754 2.9357119 -3.1152465 -22.50511 17.888662 9.136577 11.177508 -12.584137 -10.706815 -2.2938955 17.472393 4.843978 -12.484236 19.175995 2.3962379 29.244864 -14.155442 -0.36332887 -5.772521 2.8062537 6.4990296 -8.848719 6.871468 12.9154625 -0.7870517 0.2387093 -0.28900975 12.159918 1.1417098 -20.68854 -1.9632436 7.8147726 0.4554124 -9.795735 -4.801708 -0.5197166 29.582588 -26.804247 -4.0996637 -5.529554 -2.7979302 21.795979 -11.0726595 -4.4203033 3.2336996 19.708542 20.96351 19.746233 3.2116697 -31.072126 -2.0795224 16.74546 -30.85173 39.195568 20.09961 -11.619938 26.15845 16.680162 4.812489 -28.62516 22.119814 34.777683 0.74563134 12.649769 3.9669342 35.95979 22.743687 -8.70725 -4.282172 6.101485 21.161726 28.683855 -26.065054 -13.691619 31.475912 -28.078371 4.652286 12.744961 -1.200113 -31.053568 7.164815 -1.2113744 2.3860776 27.234392 25.18117 30.111897 -15.620683 -21.743685 1.9686 -28.873352 -13.982165 -5.3211193 -13.423499 41.31853 13.400453 -21.050497 -6.0711737 3.737706 16.701498 13.972697 -4.466922 -2.7803276 -10.0226965 25.833624 21.667274 -5.4222503 -3.7438388 -2.4574862 3.2681572 -13.862169 0.09681025 20.086143 2.06906 -0.6627213 -6.9866548 7.1150846 2.4805703 23.269491 18.79812 8.612606 -13.236652 -1.2041432 11.836271 9.205531 -2.4177687 -0.20195748 1.8900187 -2.2038107 -6.540273 19.480759 23.027548 8.4934225 8.502844 5.1036887 -3.9537268 14.616569 19.131353 8.043158 0.9441154 -8.015454 -0.29816794 0.7928807 17.589104 -3.8282816 5.298787 11.425427 -2.4987867 0.42318422 -16.677965 -10.451244 9.612093 -16.272568 -18.76557 -12.6325035 4.25962 0.4655478 6.174966 0.92564046 11.220589 -3.6227255 -3.2008107 2.727159 4.33939 21.787682 -3.156783 -4.52752 -14.634041 -1.362227 -0.23736782 -4.498691 -2.877603 8.836321 -1.7276919 -2.3246734 -5.0440373 -6.72474 -7.841416 18.613205 9.348324 2.289101 5.882217 -2.5086162 16.533077 8.81822 -25.022377 -5.309773 3.7360494 -9.312313 -6.904156 -8.843386 -0.9234482 2.122534 -6.178309 11.962679 0.64298934 15.474726 -7.782966 -0.7149441 3.074067 6.8990936 1.119851 33.593296 5.670855 -3.5315144 -16.801737 -2.2007086 -4.067112 -5.1249027 -9.997119 -5.3786197 2.2442858 14.378948 -19.793667 -13.663583 -8.280309 19.701334 -1.9389796 16.243431 -7.286554 29.161469 -8.74995 -3.8815134 -31.329445 -3.036844 5.5714126 9.080148 11.770635	(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid. It has a role as a human metabolite. It is a conjugate acid of a (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA(4-).
439853	1.9463439 3.4422364 1.5764135 -6.5878377 1.4189265 -4.7067914 -2.1871867 5.0722203 -5.0806956 2.8025503 5.02091 -8.734689 0.4390349 -3.593716 -3.0711346 -3.7354763 -2.0985234 3.5409927 -8.887099 0.11208608 -5.4933543 -4.20933 -0.78793406 -10.724311 -1.594322 6.696126 0.39261997 5.636784 -4.9274855 -5.192037 1.3076679 -4.5792904 -0.18107435 4.807973 5.3964467 5.043367 -5.275412 11.637533 -1.5584832 7.061249 -2.4034889 -7.3170147 -0.62091136 -1.929194 -8.4458 0.3119352 -2.741801 3.3324313 -1.4413064 5.98998 5.5613594 2.8776028 3.9187799 4.377607 3.5367262 -5.3251443 2.057435 -1.5105155 0.44874388 -2.9529762 -2.4465418 -9.143625 2.6620436 11.004361 3.7190797 1.1383991 0.057968944 0.14322224 1.4771127 -0.37819454 -0.62735593 -0.5556294 -3.9370472 4.1222744 -2.3127348 -0.28512776 -0.36954635 4.4887223 0.6683231 2.1297028 -6.5817194 -2.1694546 0.18035375 6.172143 2.7282639 -0.71406627 3.7462547 3.3087206 10.158306 -4.1405334 1.9648373 5.309899 3.4184928 -0.15780477 0.7855829 0.14962295 1.411958 0.0160992 3.293156 6.2334304 5.0185604 4.3566413 -4.086413 -1.0302484 -6.9057937 3.220275 1.5228738 2.4509306 2.5068367 6.5174756 -3.5808794 3.8567076 -6.728039 -1.3364282 1.7782835 -1.2868619 -0.2525657 3.5436146 5.171162 8.049963 8.39648 3.403116 -7.7466707 -0.6347705 2.4112272 -10.730221 6.081581 8.894564 1.6215494 3.834063 10.294911 -4.91769 -3.4681401 4.287729 6.3972034 -1.8928527 3.3901925 2.83324 12.339502 -0.99858844 -5.8824153 1.4750029 0.85058105 4.70407 10.241049 -12.829055 -5.057053 9.641921 -6.537419 2.0185099 3.375401 0.21439885 -5.912127 2.4440782 -4.293935 3.6092758 6.2072005 8.886763 11.602991 -0.7261339 -8.113363 1.393687 -4.955411 -6.6138525 5.9931746 0.06706964 6.4398837 7.3272805 -3.5398526 5.968833 2.7825594 7.138449 -0.58238107 0.31707346 -2.648188 -0.7184514 12.81447 5.259299 -10.966463 -12.221355 1.3569645 0.5673243 -4.802217 0.9981221 6.980714 4.11623 -1.297886 0.28770757 4.9580493 7.382721 2.738958 10.744684 -2.164482 -1.2252384 -1.1586816 1.7719969 0.670571 6.030981 4.1986194 0.5700083 -6.052383 -1.5748194 3.3429983 3.062318 2.1344187 -6.407589 0.7896062 0.6920687 0.50403976 1.2700152 -2.8098755 -0.4632819 4.009898 -6.7232795 0.24089248 -0.17238988 -6.547931 -0.9263904 7.5933757 -3.1357634 -3.232234 4.9042444 -4.3630075 4.9045377 -15.874815 1.7834662 -4.753995 0.18822828 -6.6007013 6.6299796 0.0008389354 2.6122344 -5.5155373 -4.0836916 0.9547819 0.908012 9.0067835 0.32953435 -3.1244843 0.57974124 -0.60183847 -2.8760405 3.1403186 -1.6052731 2.901726 2.0345984 1.5336438 -2.3013666 -3.3568585 5.931351 5.363116 -0.4134346 -1.6671779 1.7828223 1.1141152 -2.4053793 5.1918464 -7.2996097 -4.853673 -2.8277495 0.6423488 -5.9313736 -0.062817514 -3.2272255 5.562438 -0.18546495 1.6476923 -4.905764 6.8968453 -3.2367413 -4.9765224 -2.9343674 1.3122083 1.8264954 1.9491302 8.652403 -3.3604684 -3.803305 5.25593 -3.6836517 -4.9616446 -1.5706146 -2.3664403 -2.0121667 8.078496 1.8045943 1.3533239 0.36556205 5.9794807 4.129206 8.219921 1.5833501 5.632232 -0.7454069 2.539055 -7.7165136 4.7288623 0.08040172 4.035687 5.04913	3-dehydrosphinganine is a 2-amino-1-hydroxyoctadecan-3-one that has S-configuration. It has a role as a mouse metabolite. It derives from a sphinganine. It is a conjugate base of a 3-dehydrosphinganinium(1+).
7704	2.529799 2.529642 -1.4210908 -0.36083072 0.024675786 -0.08169037 -1.9986173 1.2759528 -0.70667803 1.5890564 1.8014249 -3.2367663 -0.53795266 2.241964 -1.0055531 -1.3172015 2.078407 0.8231096 -3.4975982 0.6007695 -1.8975893 -2.7243474 -2.0649717 -1.4347887 -2.0029712 1.7695814 -0.11012888 4.5547366 -0.60450804 -2.2940087 1.3016547 -1.1885742 0.21065697 2.4116328 3.3558042 0.4597603 -0.71255744 1.9130037 -1.0537492 0.3636027 -1.5958617 0.044861525 2.3954048 -0.87835276 -1.7957785 -1.2355795 0.7931216 -0.42523485 0.5081801 1.87509 1.7370639 0.6935816 1.7199214 1.4177612 0.03959638 0.63489735 0.48963207 -0.557368 -0.1488519 -0.027072683 0.87867194 -2.8659086 -0.10964113 3.3412013 1.1183043 -0.14957029 1.2146623 1.2023807 1.3971001 -0.68233144 -0.6500582 -1.104674 -0.96615803 -0.11261537 2.058979 -1.2640626 -0.33199427 4.5571904 1.6544309 1.1419256 -1.5900074 -1.0845183 1.1730379 2.9279766 1.148886 -1.6699078 1.2828074 -1.2622212 5.319992 -3.842564 1.3761472 1.225904 -0.16595957 -0.7123366 -0.9519113 1.4031519 -0.32779497 0.27748856 1.4082997 0.6777754 0.2281348 -1.9783512 -3.0834606 0.25876844 0.58212215 2.1928315 -0.75844955 -1.0556059 -0.70305383 3.107721 -2.0569253 0.50039154 -0.95621514 -0.74086297 2.53568 -0.85577464 0.08432608 0.3066513 2.7897723 2.9890835 2.1420405 1.0113161 -2.3909476 -1.2699461 2.1859574 -4.8802843 3.9358737 2.3347611 -0.33805498 3.9678051 3.2094905 -0.49989498 -3.5224352 2.0601017 4.7153206 0.64004517 2.6037598 2.635232 3.0561354 2.7247424 -1.2608148 -0.6416838 -0.7801986 2.414579 1.481981 -2.3501027 -1.8665587 3.3382554 -2.013327 0.14207077 -0.04624334 0.030081004 -3.7850153 0.9371369 -0.9487824 -0.7469367 3.1683133 2.1859658 2.826592 -2.0119338 -3.4937842 0.60137886 -3.1664567 -2.805715 0.7799732 -0.7289018 3.7382607 2.5200903 -1.7304316 -0.11375413 0.07374756 2.6738029 1.079952 0.5185589 -2.1342466 -0.21043046 0.9269197 2.5612524 -1.3810132 -0.69527996 -0.281637 1.142714 -2.7879162 -0.16601433 2.2265403 0.42703944 0.5808936 0.3185984 1.6431447 1.5650334 0.30644208 3.387438 0.48425317 0.30118033 -0.35567877 0.58211374 0.9390005 0.8631006 1.0048326 1.3182387 -0.37595132 -1.7960176 0.87402046 3.172896 0.5308132 0.2583903 -0.06371434 -0.91095686 -0.08641906 0.89396894 -0.1794936 -0.6299913 1.6115791 -2.952725 0.4678809 0.5398498 -0.25907326 -2.4933703 -0.43787375 -0.6410439 1.0034117 -1.5619766 -2.0881195 1.4803743 -3.3283162 -1.1779058 -1.4191698 -0.77664846 -1.3071193 0.51835614 0.40148467 -0.8939053 1.6288348 -0.73866975 -0.14930785 0.2194354 3.1939142 0.40827024 -0.42061657 -1.993263 -1.3920482 -3.170078 -1.8107293 0.5580446 0.46746904 -0.00085235387 1.7635219 0.6017401 -1.3070164 -0.5081487 2.8456943 1.4932783 -0.4864934 1.9075946 -0.0764405 1.0283873 3.1275892 -2.5418253 -2.0920932 -1.7823452 -0.71862596 -0.82279986 -1.752172 -0.4684431 -1.0848035 -0.3455456 -0.15875085 -2.2178535 3.0691764 1.196217 -0.47016597 -1.6109031 -0.08356591 0.941846 1.6612005 0.61925036 -0.2237179 -1.0719752 0.42400408 -1.4824063 -3.90423 -1.6516511 -0.5040215 1.5212811 2.6223576 -1.6273259 -2.1968374 -1.3920838 3.954343 1.697259 1.0201074 -0.15852228 4.671872 -0.64515597 0.6120475 -4.896283 1.8079232 -1.9024951 -0.65864116 3.3663075	Gamma-octalactone is a gamma-lactone that is oxolan-2-one substituted by a butyl group at position 5. It is a volatile compound found in peaches, mangoes, beef and ham. It has a role as a fungal metabolite, a mouse metabolite, a mammalian metabolite, an insect attractant, a plant metabolite and a flavouring agent. It is a gamma-lactone, a tetrahydrofuranone and a volatile organic compound.
19236	1.2550472 8.80281 -4.262999 1.4543295 1.3788726 -11.099071 -7.2912083 2.8587105 5.1461487 3.924986 5.1263537 -6.8124785 -4.7288494 11.137324 1.2648071 -3.4255545 2.7440805 -0.328217 -13.987819 5.0949945 -3.5134919 -5.3927064 -11.501061 -1.5542115 -5.6036334 2.5784483 -2.6841617 3.7792008 2.2508967 -5.373125 3.225676 -1.9772893 3.707773 6.780549 10.598442 -1.3368706 1.2464689 3.0149426 0.8580863 -6.3953414 -5.308167 2.2851398 1.4833001 1.1959338 -6.247176 -1.7385707 3.8514912 0.14998022 -2.8852766 4.7764435 7.9117694 -3.0788121 4.5555863 3.9511828 4.606694 -0.30198318 -3.1997292 -0.47365946 -4.8459406 -0.9794847 4.1067424 -4.658652 1.2551434 6.00461 -4.5017476 -1.7386445 3.0230384 5.172252 -0.015649587 -3.105546 2.2011392 0.056825012 -3.4544408 0.9038551 0.050230473 1.1726763 -5.997012 5.1168656 2.9306495 1.7805663 -3.6126592 -6.7375755 2.093677 3.7352984 -3.1524072 -1.9927194 5.878267 1.1236637 3.749765 -4.1091332 -0.33705354 -3.7183638 1.4055656 -1.0039797 -5.942602 -1.7686695 3.447715 -2.9350216 -0.8766334 -2.0984962 2.7457623 0.5884401 -10.008903 -1.0418047 7.7165008 2.2207317 4.0126224 1.715529 0.46758035 3.07201 -3.6419835 -0.61986995 0.7288697 -2.6035886 11.844442 -4.2597694 -1.8745507 0.053553335 10.397245 6.2240067 5.7881913 -0.4798069 -9.385795 -2.4887836 6.6782165 -7.879943 10.783697 5.1602497 -4.075294 6.487254 -1.4663202 4.2136607 -7.626174 5.313327 14.75074 0.9966192 6.394209 0.8562852 7.0337486 8.133612 4.6625524 -3.2997563 5.940828 4.9360986 8.595284 1.975492 -2.9298127 11.090307 -9.3714695 -1.5971321 6.417404 0.20280328 -8.708296 -0.87698543 0.5716538 1.8955814 8.90771 4.657814 4.513208 -5.1666765 -5.777582 -2.6171236 -7.9413414 -1.916017 3.4200273 -5.3522577 15.943802 4.303328 -5.5689926 -3.0007038 1.9644636 -0.8947159 6.4409857 -4.2725425 0.21376327 -0.6215576 5.947623 1.0900584 1.8786726 5.391306 -4.669225 0.1507073 -4.3729854 -2.086584 3.171697 -1.2865304 1.5993515 -4.8931603 4.2983704 -4.2529454 7.854562 -2.3359485 -1.6910634 2.238453 -4.0334806 4.6536884 0.4035889 -2.6458695 1.4705936 -0.61660576 0.9488648 -2.5540485 1.3577616 7.67479 5.642752 0.27093187 2.8456225 -5.162277 4.302566 2.1387713 2.1303315 0.9676296 -1.3838165 1.483478 -1.1348302 5.5124574 2.3013806 3.8298407 0.4953238 -5.0967207 0.26843625 -12.967377 -3.3783092 1.715067 -3.0639029 -4.9128475 -4.2388763 -5.6558204 0.894719 -2.171925 0.9580378 1.7560166 2.0626438 6.001825 -1.5639145 -0.45297235 4.2456145 1.9134072 -3.1835318 -2.8557215 2.5153854 -8.853172 -8.358413 0.3970815 2.215214 -1.9515826 4.7716517 -3.1628864 -3.7297177 -3.2626345 8.5666275 3.9249744 2.5279176 5.734223 3.4152803 6.765363 2.1764226 -8.911228 -5.7853093 -2.3648891 -3.4965413 -1.0619385 -2.0614367 2.6898003 -1.854855 -4.184793 1.3430797 1.3972968 4.228547 2.0888133 0.37505335 1.4202898 3.2382843 1.042314 11.686781 4.208869 5.8323445 -0.93487895 -2.2498512 3.3900325 0.49374947 -5.5263596 -0.8009353 2.4814582 3.9263725 -6.0158386 -6.8009105 -6.1432304 3.1881938 0.12085691 1.2617388 -2.852144 11.051486 -3.5327213 2.37664 -7.719636 -0.14091957 -3.210868 1.8113229 1.2771552	3',5'-cyclic CMP is a 3',5'-cyclic pyrimidine nucleotide having cytosine as the nucleobase. It has a role as a human metabolite. It is a conjugate acid of a 3',5'-cyclic CMP(1-).
135398620	1.8398023 14.965157 0.7508939 0.24831049 3.035956 -20.557154 -1.0837177 8.951383 14.008217 4.630738 5.9465313 -10.5133 -7.221791 16.022682 4.104664 -4.568424 4.6547313 -3.0459669 -28.154665 10.610341 -12.39905 -15.78965 -14.601345 -4.613997 -12.806223 1.9541501 -2.1466005 9.315918 -0.31009585 -9.673379 1.4123853 -0.25884125 4.469231 9.481389 19.396198 2.296593 0.09762442 9.073076 0.33552918 -3.9123158 -9.14335 4.3427024 -3.357102 -5.8501062 -8.290546 0.1468905 4.1468997 2.5174754 0.35496357 8.677281 14.701972 -4.9475856 9.4240265 5.385984 13.6254225 -3.709013 -3.5364034 -1.5560025 -9.625878 -4.499993 3.539098 -4.7695622 3.5816765 5.991522 -6.0173697 0.849102 4.74961 6.8390775 2.4057984 -3.2320025 1.4195776 4.1710763 -14.3274 2.889666 -0.52468824 -1.8757244 -15.969969 11.921389 4.2593317 5.8537226 -6.2526474 -10.095165 0.2318733 3.8051903 -0.5225027 -0.88017875 12.708166 4.809683 9.220752 -8.3297615 -3.4794235 -1.7846133 2.4392822 0.043073386 -7.424348 -0.06180148 10.789096 0.45205024 3.0458121 -2.002337 6.5432243 1.038955 -14.506393 0.07696499 7.744064 -1.1359904 4.321901 -1.6624184 2.715544 10.193906 -11.689981 -1.0813677 -1.7787404 -3.1871228 18.293266 -3.7216532 -0.89458555 -0.7464959 14.518853 8.433022 13.834517 -1.4080698 -22.069666 -2.9145885 10.082989 -17.85943 23.121681 9.598538 -5.6592655 13.50598 5.051174 3.5531247 -15.858864 14.318986 26.267675 4.4209704 11.251713 -0.9036819 16.652302 17.137112 -0.07786906 -5.127101 1.4554486 9.079015 21.68538 -6.181433 -4.726586 20.722086 -16.386448 0.1392676 13.152923 3.8869288 -23.122364 -0.5384018 -2.2625144 3.80651 19.326414 11.324587 13.936358 -9.111643 -9.550745 2.2023268 -17.522327 -3.8964493 6.3116503 -10.499558 27.460144 7.9916134 -11.698729 -3.3351426 7.202605 7.4092813 10.984587 -7.43299 -0.3597237 -3.782171 12.714857 5.884128 7.3373456 4.186736 -7.2830415 1.1711326 -6.555887 -4.899686 6.173324 -6.7045784 0.7804266 -3.6689546 2.5903914 -6.0932055 11.275163 6.5735064 2.4225478 1.4530443 -5.274678 4.8802238 1.1979892 -5.480761 -4.2505836 -0.0863695 -2.7715802 -8.405094 7.746819 14.591228 6.869776 5.933976 0.42939824 -5.057884 7.98187 9.708895 3.8596754 2.024841 -3.6832383 5.373892 -3.2444594 8.5880575 2.5342145 6.05792 4.7856927 -4.2503614 -3.6130004 -15.313745 -4.5936437 4.7175093 -7.2989454 -12.640296 -5.3440037 -6.177127 4.621474 -4.458503 -1.5748036 7.11189 2.2711177 0.4341017 -3.249549 -0.77283305 13.352894 -2.837827 -3.7537024 -5.240572 0.63536566 -7.469641 -5.815296 -3.4523244 9.617506 -0.48973402 3.3475657 -4.4910855 0.24833933 -4.2410502 7.79373 5.0941925 0.7815618 4.6417284 2.9438019 11.019131 -0.25225756 -16.90241 -4.864234 0.31992036 -5.7144065 -3.9180899 -1.8962147 1.6449538 1.335204 -3.7828372 3.3682635 2.8418589 4.5988655 -0.41900098 2.3466766 4.6664147 5.6740026 -3.29446 16.670238 8.215185 4.107336 -9.524511 2.8293006 4.6157856 2.9595766 -9.159067 -3.8852427 1.6525692 8.114516 -11.258069 -4.306413 -7.739787 7.4256344 -1.9453478 2.912093 -3.7638178 15.377155 -5.7870784 2.9946015 -11.413131 -4.471387 0.45822272 1.5814704 5.752061	GDP-4-dehydro-6-deoxy-alpha-D-mannose(2-) is dianion of GDP-4-dehydro-6-deoxy-alpha-D-mannose arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GDP-4-dehydro-6-deoxy-alpha-D-mannose.
51351764	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442669 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.91398644 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9038001 -4.4111433 1.8847693 -0.84871715 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.433279 2.3817835 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.99568 -2.291647 7.808334 -0.5915654 11.877016 1.086219 -3.6905894 7.6389885 -2.764855 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365626 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.0433582 8.8116045 3.7954543 -0.40315825 2.1368504 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386452 6.5798945 14.350768 -4.230173 -13.26875 1.8997383 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.460676 1.2909334 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089668 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520626 -1.2114961 4.9758477 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.29790717 -2.496877 0.65587986 0.19600436 6.1438656 2.0800617 -1.5055802 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560911 3.137231 -5.600255 -1.9175832 -2.312533 0.459315 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587903 8.599747 -0.44456905 -10.286951 -4.891045 -3.9692929 -1.9511873 -1.9634633 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.3125715 4.022767 -6.888741 -3.7220259 1.6996773 -0.09850147 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545534 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.225335 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Alpha-L-Rhap-(1->3)-alpha-D-Galp is a glycosylgalactose consisting of alpha-D-galactose having an alpha-L-rhamnosyl attached at the 3-position. It has a role as an epitope.
20393	1.4117827 5.6370254 -0.5490374 -4.611134 -0.15170287 -5.693165 -5.1313133 3.9200583 -2.9969337 2.1485815 4.131165 -5.8505983 1.117376 1.1074358 0.49417478 -2.6874425 1.3387601 1.1045846 -7.0987587 2.508121 -4.19462 -2.5165024 0.5689482 -7.5005326 -0.5392266 -0.938145 0.07059482 5.2816944 -3.5974956 -5.864667 -0.41538525 -3.7936447 -0.93397766 4.475224 2.8203874 4.775335 0.42646316 5.284892 -0.13660872 3.6431885 -3.248173 0.76119703 1.0186354 -4.341848 -4.8527136 -1.1936405 1.5947816 1.1898246 -1.421982 4.731238 6.523945 1.3039682 1.9177487 4.508634 0.682115 -3.2291703 -0.088255465 -3.3817053 -2.5217211 -0.86614376 -0.97016346 -4.630749 0.99407285 6.318942 -0.25622493 3.4675264 1.4583641 -0.30127615 1.4172689 2.3233697 -0.459623 1.5699118 -4.361364 1.1296737 -2.183079 -0.4407071 -4.440632 5.1242886 3.457339 5.218938 -1.8138001 -1.9732622 0.7210273 4.2227097 0.21551871 -2.4032288 0.6632463 0.93753886 8.190137 -2.0486078 0.65682167 -1.056249 0.5251497 1.5247189 0.6172885 1.4260454 1.8112113 -0.7920857 -2.0732865 0.8077218 -0.5384071 0.02027741 -4.0632963 -2.0766969 -0.9772084 1.0946708 -0.4526534 -2.722429 -0.39174774 3.5446553 -1.5176072 -2.6196365 -5.695533 -1.3916905 2.8996422 -0.5738741 1.3540183 4.1779633 3.0266082 5.281392 3.9087954 -0.104753286 -4.4843984 -1.5986574 4.4877043 -6.329226 5.8199944 6.547757 1.3321939 1.8254716 7.450782 -0.42993867 -6.4864078 4.9129686 5.0753164 1.7033654 -1.0944105 -1.2596065 6.2412624 3.5248396 -2.6625733 -0.7342806 -2.690647 2.3333056 8.404036 -9.250688 -1.879387 3.8441486 -4.0080447 2.546315 3.5425172 -2.1923065 -7.9525723 2.3047388 -0.42944938 0.011813223 4.814245 3.0032105 5.711431 -4.2138805 -5.719379 -0.701493 -3.7193089 -3.327738 4.1954827 -2.9467769 8.827099 4.7714505 -6.4832487 0.47128758 2.158399 3.9239008 2.9993534 1.1267415 0.041595176 -1.2596505 7.753666 4.636156 -6.3339458 -5.9440284 4.8715506 -0.38745287 -5.303173 0.9508483 4.2893696 1.6825477 -4.251043 2.1891732 0.6696607 3.136138 3.356314 3.772327 -0.6593514 -1.3691933 -2.5343735 -2.249911 3.2729628 2.630142 0.21118426 -0.080786735 -3.294722 -4.271804 0.66929156 5.1471024 -0.29077217 -0.641693 2.6228635 -0.8551935 4.0873985 4.101921 -2.4696212 2.1132743 2.3861473 -1.8507814 3.7273443 1.1078591 -4.144218 -1.279726 4.019448 -2.5719888 -0.71583515 -0.19260111 -6.6145964 1.668063 -10.479424 1.2870829 0.029705107 1.3421386 -1.5108647 0.31647784 2.2693717 5.7854323 -1.8177644 -3.43952 0.70883393 1.3468702 3.4067364 -0.48523128 -1.7621377 -0.54656655 -0.7935893 -1.2963727 0.60467356 0.55781496 0.52138203 -2.5875452 2.8660302 -0.118024744 -4.331245 2.5606105 4.1618633 2.534581 1.0641437 -1.671371 -1.948083 -1.4041113 3.6508205 -3.7853303 0.13983291 -3.7622707 0.77633977 -2.5101 -3.5457501 -1.4747636 -0.35572222 -0.8351281 -0.14772113 -0.6290752 3.551588 0.38810033 1.7187169 -2.6732068 2.189373 5.296788 6.184765 0.06316298 0.031119272 0.48465496 1.8833671 -0.9972775 -4.722936 -2.752307 -1.6657655 3.5481882 4.972977 0.27503043 3.485084 -2.472985 3.2331958 0.62945586 6.0284452 1.54275 6.066194 -3.3244674 1.8451817 -6.067333 1.7031847 -0.49476302 1.0293127 5.7377677	Mono(2-ethylhexyl) phthalate is the mono(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It derives from a 2-ethylhexan-1-ol. It is a conjugate acid of a mono(2-ethylhexyl) phthalate(1-).
10342967	-2.2850747 5.6003823 -2.4852824 -3.0185509 -0.091857046 -14.095331 -3.4329948 1.338749 4.122535 3.2283483 6.0184226 -9.077657 -2.4264886 13.506011 8.462746 2.4126513 7.60209 -2.3599272 -19.492094 8.364654 -4.479302 -12.432716 -3.5709665 -6.2402086 -2.057361 1.1177921 0.92954993 11.199748 -0.1782013 -2.560793 2.4557426 -2.8686495 5.717746 8.102279 7.2299666 1.5746702 -0.5129072 4.9770317 -1.1541508 -3.944873 -8.033823 3.5460947 0.39846474 -5.4688244 1.7312372 -4.074703 7.7923408 -2.0691905 0.47324955 15.715745 7.981678 -2.4102643 6.5822325 2.8049366 4.0481386 3.8640218 -9.833149 1.3626367 -3.7735972 -1.45775 -1.5008446 -5.186196 -2.5771093 4.8728566 -2.3545787 -4.197325 4.3881764 4.917304 -1.8916413 0.32753968 3.3481255 0.49436575 -2.7947376 2.9228919 -0.28148896 -7.9101415 -13.311324 14.838211 9.172572 6.719011 -1.5339016 -6.815462 -1.1013194 -0.0068519767 2.0436904 -3.2348058 2.5627224 -3.5674524 12.826779 -5.817775 -0.6285958 -6.2310762 -1.6217909 0.6787652 -1.0095391 0.8809359 4.580972 1.8110608 -5.068763 -2.5578022 4.840449 -9.138106 -13.34073 -1.8397173 11.685227 3.4920604 -2.5391355 -3.819114 2.232193 -0.36764562 -7.226915 -0.081619695 0.681326 -1.003364 14.356888 -8.297437 -0.24987543 -0.6105208 6.45814 8.946372 7.1400843 1.4327588 -9.444782 -4.8585796 10.097526 -14.148833 9.148556 8.588525 -10.07778 4.990666 0.9096883 2.1739702 -12.589271 3.0242963 17.943409 8.459078 1.9801551 -4.4794846 8.322608 12.502133 -5.09002 -1.7487628 -0.5293775 5.3953304 15.4765835 -8.426722 -4.3418136 5.6271887 -11.725853 1.6245737 10.792696 -0.98262453 -16.824577 3.942595 -3.379609 4.740935 14.286716 3.4758127 3.6229877 -9.566892 -9.642846 0.5243782 -3.4625678 -3.2436476 8.125372 -3.6488023 21.1415 7.002866 -7.080632 -8.045767 1.2568356 6.0319 9.647834 -3.4979951 0.19988127 -1.1803629 6.582969 4.7932987 -4.6012 5.949893 -1.236733 -1.2630751 -14.365825 -4.0864334 3.5424795 -3.704332 -1.7677987 -1.7766012 0.68685687 1.1458234 5.112791 1.0985153 2.0955002 3.90655 -7.098478 2.870225 5.847387 -2.4463336 -0.8991133 -0.41756234 3.1108787 -8.826561 4.6220946 8.816274 2.1263535 -1.4186265 -2.105437 -2.6384256 4.58236 5.1630125 0.6864865 4.2942133 -3.230386 -4.3663106 0.8392779 4.5082655 0.01671236 3.5745053 -0.33694953 -6.2066827 2.87428 -10.165261 -5.351243 2.7921603 -6.913213 -6.9571967 1.5666847 -1.6716669 2.5406678 -4.2384734 6.909412 8.548896 5.280453 0.12149058 -5.325524 0.43533972 0.31207532 1.8336298 -4.1751227 -6.863588 -1.7199514 -7.257566 -6.770529 0.75244796 5.77682 -1.1580378 1.896887 -2.134251 -2.5420089 -1.3559833 3.695798 9.111497 -1.5334382 5.523083 -1.5936273 2.901896 3.0281236 -12.076178 -1.8904568 -1.7534198 -3.7049975 -7.4299245 -3.9136963 2.3697493 -7.888888 -1.1712383 2.592586 2.289787 4.075137 5.243762 3.9623058 -3.8049376 -0.6761723 10.178318 13.964495 2.2461917 4.7303762 2.88354 4.30114 2.0372694 -9.892186 -8.272086 -3.95235 7.199134 9.580021 -10.540985 -1.2641525 -3.0832014 12.206714 3.4944453 -0.14555544 -2.810683 14.045239 -1.2566819 3.0184965 -11.611127 4.2256427 -6.662895 4.965561 5.630427	(+)-taxifolin 3-O-beta-D-arabinopyranoside is a flavanone glycoside that is (+)-taxifolin substituted by a beta-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is a beta-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a beta-D-arabinopyranose and a (+)-taxifolin.
49852449	-5.2950983 11.368206 4.3424916 -1.5655904 -0.5593232 -35.255802 4.8802466 -0.37892464 19.641285 6.9043465 -1.746917 -7.7168393 -14.951832 6.4992213 7.0354466 -4.037389 8.226322 -14.228159 -36.75483 18.600134 -10.202225 -25.81202 -17.73978 -9.993592 -13.458893 4.1236234 5.402109 9.642125 1.6787474 -9.952616 2.552884 -2.1124067 6.6407185 16.494427 26.397501 3.1098416 -7.4988284 16.341938 5.9669304 2.9585853 -18.00173 9.278332 -2.7785153 1.374049 -6.05762 -0.2776335 -1.4917111 10.294287 -3.9637775 33.91177 12.55831 -4.308193 15.817735 4.4594374 26.411964 1.7725846 -6.6003466 16.362469 -5.409982 -3.487973 8.894676 -12.044068 2.6318219 9.306816 -13.558706 2.4819036 9.038497 7.5389566 -0.2432749 -11.008854 3.0290718 8.4247875 -19.829002 5.569206 -1.16537 -12.639591 -30.207417 17.559525 0.22375347 6.403837 -17.606619 -14.812886 -9.396514 6.903449 10.701446 -6.371853 11.792563 5.701066 12.502607 -4.707281 -3.1151283 -0.6801317 -1.7344275 9.971329 -4.3682623 -7.31778 15.01381 3.4064867 -0.49641514 -7.492707 15.731343 -3.1031759 -23.11118 -1.4870038 14.732362 5.9320426 -5.1499987 -0.26528916 1.6477826 8.965917 -12.783906 8.794316 4.4531446 -2.6410286 22.462343 -16.505352 -5.2536654 11.611655 17.181917 13.912285 14.259092 4.7074656 -17.113703 -8.597582 11.988142 -31.069252 28.904322 14.782189 -21.697206 13.851067 0.5436071 8.260983 -21.890402 27.681618 36.141315 7.040904 7.643579 -4.885593 29.25192 22.482452 -11.577535 -1.8699415 5.393844 8.279678 36.6007 -16.209084 -12.915229 26.468819 -19.63474 3.2170093 13.759311 5.449225 -14.926536 6.2551584 1.6456438 9.086547 31.286175 14.737886 32.265064 -8.372889 -33.26354 1.5774508 -14.393056 -1.1132991 8.819451 -6.371568 47.501392 14.642538 -20.441988 -1.2749915 13.532682 18.165174 14.666667 -1.910469 -4.875029 0.6041962 24.17414 22.883835 -7.1730337 -3.203444 -15.50113 2.6358016 -19.456974 0.7288941 2.73721 -4.7268043 2.5377917 -13.122221 5.4241953 -1.4526602 14.058016 8.576319 6.762352 10.245599 1.0500906 10.935378 5.70106 2.8569732 3.6334789 2.5018446 -1.9409688 -2.8966923 8.801752 23.56438 6.5883656 -1.0321616 -0.48930168 2.0887556 0.2971321 13.173784 3.4169574 -3.9967747 -11.497047 -5.515733 -4.741686 14.482544 -5.7515144 -2.031908 8.720934 -8.3765545 -3.6154366 -0.4908572 -4.8183017 15.786578 -7.5253973 -15.342585 -15.524882 7.1554785 5.635793 8.4833975 0.061855778 5.7519555 2.2500815 1.7378137 -3.0773702 4.214555 16.503725 -1.5635809 -22.317455 -10.323458 -5.211319 -1.8652295 -2.7968194 -3.010108 12.051466 1.2422403 3.953127 -11.117119 -5.8351 -4.8373547 7.7366405 5.657101 -10.981282 10.505004 9.33478 14.822534 2.2135386 -24.087349 -8.529658 6.35087 -10.95004 -10.398221 3.2679281 -1.430434 1.8127449 -6.0198517 12.149977 9.310796 17.168594 -4.0740905 0.78004736 1.6204492 4.6848297 4.086521 23.993912 21.956284 -4.1955247 -10.882024 10.770708 11.078595 -1.3224251 -3.8865342 6.5133247 0.25330442 15.336195 -15.124267 -8.887765 -5.6653624 19.562475 5.368975 11.949768 -13.347083 28.499964 -3.930122 5.0996075 -26.57731 -4.524462 -8.009814 15.453945 6.7012057	Beta-D-GlcpA-(1->3)-[beta-D-GlcpA-(1->3)-beta-D-GlcpNAc-(1->6)]-beta-D-GlcpNAc is a dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 6-position of the glucosamine. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
71464563	-2.5763686 4.905389 -0.5271719 -11.476752 -1.2389549 -12.242093 -3.1958494 3.6796424 -4.679603 -0.6529204 4.82681 -11.154428 1.9264612 1.1751119 -1.1545413 -4.2753477 -3.2782583 -2.487516 -11.554218 5.400596 -11.999071 -5.678585 -4.0527287 -7.6871123 -5.8990636 0.55591047 4.687252 7.195059 -5.8289943 -8.630537 2.4053547 -5.8270926 -1.4752038 7.006728 5.2350817 5.153763 0.4249581 3.4620097 -1.4572077 10.161024 -2.0601335 -2.0546281 -3.5448017 -2.2289574 -13.546922 -2.9573462 2.5224297 2.7344918 -1.4094818 8.276079 8.352007 3.266129 1.5132188 5.5241203 5.468253 -1.6761045 6.6602745 1.0956992 -3.4065626 -5.217267 -2.7083416 -7.4883404 10.295005 7.775495 -8.586597 5.6445994 7.5815616 5.3569365 -0.42443764 -0.20275152 -0.8691859 10.072623 -11.322158 -2.481744 -6.247778 0.84832007 -7.871685 -1.2594266 3.4535701 11.876194 -8.010353 -0.80753297 -2.9238544 8.780523 5.8513117 -5.347113 2.5845857 4.5407925 9.39454 -0.24877568 -4.908404 -1.1251029 -2.952408 3.7772338 -1.7979102 5.135305 -0.10482061 2.903775 -8.719875 3.140686 2.0979855 1.625061 -4.713383 -5.5107203 1.9352145 -6.2142253 -3.5990243 0.18995197 -3.140293 7.2163157 -6.7571216 -10.285379 -8.342524 1.8126539 1.7538472 -2.565581 4.8366528 8.130548 4.3332376 8.346994 3.9851403 -0.5836957 -6.5815525 1.6596222 5.7034216 -10.517008 14.518314 14.054834 1.148517 2.0236764 16.528393 0.2566864 -10.776288 8.637161 8.319309 -2.3935661 -4.117183 -3.1927037 15.940094 1.8918772 -2.6136644 -4.565913 0.8508057 8.106353 11.361925 -16.358309 -1.3008412 4.6537685 -10.657402 -1.3013189 2.157999 -1.7466393 -11.287784 5.237111 -0.2692461 -3.7617981 6.4485874 4.414834 7.7663393 -6.5468345 -8.246166 2.4373217 -5.4258895 -10.4794235 2.4011784 -10.581991 13.593431 4.0503726 -4.4691644 -1.6785051 -6.548144 7.822817 3.640217 1.807642 -1.5236355 -7.3540964 13.007971 12.5163145 -13.916451 -17.852743 9.119572 -2.5523434 -4.7463536 4.06198 10.298182 2.3556597 -5.771147 5.343882 4.2265196 9.669632 13.385889 9.791723 2.76838 -8.313123 -2.3197937 -1.2813003 4.01254 2.8629293 1.8304493 -2.901843 -1.9557906 -6.6850047 3.2481663 6.746302 -3.001934 -0.40571782 7.955155 3.571651 9.105211 6.5671496 3.8556972 -0.13831188 0.44713646 0.8610866 2.602007 6.0809216 -8.108367 2.5660791 3.119362 0.8087581 0.5491264 -0.9152756 -7.088 1.8240266 -13.462591 1.0680393 -2.1273184 2.1026213 -7.7122774 5.8496904 -0.10366616 5.6800365 -9.028188 -5.3918033 6.892052 2.7686486 5.146029 2.9951334e-06 -0.6688194 1.6477023 2.6945076 2.7938166 -0.36946386 -2.4833066 5.7036963 -4.084239 -0.79397976 -0.4594934 -6.751085 2.1080906 9.204267 5.6792283 -0.7441955 5.3775606 -6.714424 0.7384252 9.144758 -3.888205 3.329793 1.1395783 2.062706 -5.539341 -3.803527 1.7344337 1.0967796 2.6922288 4.184328 5.136047 7.6314325 -3.1982763 -0.6332886 -2.4404757 0.98496395 7.625894 11.843076 -5.946424 2.9946942 4.0805855 -4.497568 -3.4328456 -7.987215 0.65963066 -3.2099226 7.7188764 11.231529 -1.4188619 -0.38383576 1.955854 4.165732 -3.064455 14.548201 0.584623 6.9477296 -9.092982 -5.188481 -8.63553 -0.7556115 0.94055057 4.158184 2.8628812	Ala-Leu-Leu-His is a tetrapeptide composed of L-alanine, two L-leucine units, and an L-histidine joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-histidine.
76966397	0.91710764 2.7214322 0.20004007 -6.30576 0.56571114 -4.464928 -1.2709845 5.134636 -4.1728578 2.2012148 2.9593549 -8.275229 0.2300157 -2.3170822 -1.8490555 -3.3217509 -1.7583427 3.4703364 -7.8619456 -0.11116625 -5.0125575 -3.9732673 -0.5616268 -11.440523 -2.111467 6.5435476 0.7794824 7.1311827 -4.966113 -4.556633 0.7121183 -3.9841413 -0.29291907 5.7135487 5.343688 5.690789 -4.9265237 11.723906 -2.6128192 6.846884 -2.6280544 -6.9595633 -0.65206814 -1.7815306 -9.007884 -0.3902111 -2.251046 2.922981 -0.59909993 6.259799 5.6435323 3.1323512 4.5981655 5.192602 3.8498464 -5.360133 1.9930284 -0.821924 1.3517922 -3.0465696 -1.7088231 -10.0096655 1.801663 10.7803755 4.1399565 0.26548037 0.25212187 -0.40085053 2.0592344 -1.6079525 0.34114015 -0.08851678 -4.017731 4.8605895 -2.2009308 -0.64041454 -0.90448725 4.654214 1.2551026 1.996921 -6.137162 -2.1352441 0.21832085 5.7790937 2.3211935 -1.7286487 2.6081233 3.0294926 10.174587 -4.576703 1.0730215 5.0106244 4.528165 -0.62986803 0.8832056 -0.1865899 0.5028006 -0.370241 2.9745953 6.3780622 4.560957 3.2242663 -4.77329 -1.6553905 -6.666066 4.1956086 -0.11582085 2.4338443 2.6440833 7.041544 -3.8528113 4.1611056 -6.7862997 -1.2462838 0.6837046 -1.5926623 -0.6418815 3.6841471 4.1799264 8.52111 8.34949 4.0432134 -6.6450796 -0.21941552 1.9614463 -10.782796 5.6831675 8.902797 -0.17262155 3.564412 9.886079 -5.740431 -3.563957 2.4955778 5.348079 -2.6351154 3.2850134 2.8986216 12.444264 -1.4845808 -6.239177 1.1453228 0.015991973 4.992609 9.23464 -13.2681875 -4.943423 8.465992 -6.6054525 1.4606096 2.640757 -1.3208766 -6.757611 3.3482423 -4.001654 2.9864445 5.6972766 8.953193 11.6199255 -0.36117974 -8.306687 2.0154812 -4.261235 -6.6615243 5.4282084 0.66143 5.7787023 7.609196 -3.1626697 5.630656 2.4569807 7.1414037 -0.77609444 0.46683565 -2.5193155 -1.1890029 11.564653 4.8308344 -10.981566 -11.502475 1.6530477 0.09561162 -4.8185773 1.6209576 6.6447673 4.569767 -2.6390731 0.921692 4.761263 8.508402 3.238447 10.620107 -2.637739 -1.3854749 -0.9275158 1.308083 1.3080513 6.288217 4.758633 0.8075046 -6.4257455 -0.098521076 2.989214 3.7967374 1.0870669 -7.3388352 1.2648656 0.20696342 0.80455285 0.5861215 -2.1460755 -0.3730562 3.5267422 -7.6834645 1.1044631 -1.3374432 -6.92512 -1.1398702 7.689043 -3.1615257 -3.0362802 4.7425942 -4.432275 4.524227 -15.362869 1.6143637 -3.9901373 1.6909685 -6.122124 7.0185018 -0.016011856 1.900826 -5.508325 -3.8125536 1.0703441 -0.10219578 9.031279 0.80476534 -3.5441995 0.71127 -1.5621552 -2.277447 2.3773038 -1.6465076 3.5694482 2.0571196 1.5321845 -2.4861374 -4.106002 5.0010147 5.8326097 -0.98151904 -1.7606683 2.7624352 0.41408408 -2.5664191 5.6960325 -6.1528926 -5.513099 -3.032702 1.1073078 -5.4015217 -0.3611984 -2.8890772 3.8644187 0.5973117 1.7864012 -6.238734 6.147713 -3.3355722 -4.501215 -3.1184835 1.19715 2.6105814 1.652647 8.915056 -3.596044 -3.4936273 4.511386 -4.376068 -5.6898594 -0.64667445 -1.4783074 -2.160537 7.2615986 2.4156537 0.20065725 0.46890634 5.9810805 4.4139776 7.5565557 1.4867487 5.406166 -1.1001261 1.5079318 -7.518745 4.66637 -0.63185745 4.672959 4.905116	(R)-17-hydroxyoctadecanoic acid is an (omega-1)-hydroxy fatty acid that is octadecanoic acid (stearic acid) in which the 17-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a hydroxyoctadecanoic acid.
123658	2.3103852 10.276133 0.8375737 -0.8120079 -0.28111604 -9.89416 0.26487476 4.4906344 1.2089046 3.4956267 6.243985 -5.5064726 -0.83058697 2.88623 -0.15311432 -0.48718733 1.5597899 0.21751815 -11.584997 6.7128687 -6.5025754 -7.618442 -6.5327463 -3.491778 -6.6938195 2.185237 0.6119052 5.0349855 -3.1778765 -4.3609347 -1.509496 -0.21582155 0.425296 3.9912689 6.2684917 4.8423433 0.2968324 5.761646 -2.8299325 0.9696084 -4.8037972 1.9372016 -2.7110195 -3.8159404 -6.3975487 2.1087482 3.0525935 -0.22209135 -2.2342646 1.6839848 6.9881477 0.42381978 2.6452448 3.4134774 6.682962 -1.5393771 0.15086691 0.7506291 -4.2034187 -4.5605106 0.7107275 -5.488095 5.6189947 8.444425 -1.6291587 1.3611033 1.934065 -0.029673755 2.7056563 2.260621 0.9762086 5.479387 -6.762353 3.0378733 -0.18385409 0.74038446 -6.008011 3.376826 0.61780137 3.3516307 -1.7649791 -3.8842616 -1.008031 0.7073524 -1.2725029 -2.7960885 6.444984 3.5341525 7.4041467 -1.6353099 -1.8983424 -2.0730295 2.6183536 0.58224154 -1.433435 3.7279255 6.4144397 -1.9842159 1.8996798 0.6073086 6.244643 3.3542104 -6.2105236 -4.2888336 -1.9547985 -4.2098274 -1.5681943 1.2736154 2.3715725 5.3017964 -3.9497404 -4.3817825 -3.282978 0.62930906 4.7609053 -1.009714 -2.4841697 -0.009273656 2.696269 2.9982896 4.5459437 1.904397 -11.642878 0.6238429 1.9023087 -4.404336 7.814446 7.8914433 -1.6418537 4.9331427 4.673396 3.0206547 -6.257644 5.836201 9.73347 -1.4797765 4.581748 0.40753782 10.274052 2.6367497 -0.8334012 -0.23159888 -1.4122872 4.204951 9.189834 -9.278786 -1.5620836 8.135892 -4.587369 2.8006434 5.141663 1.3463969 -8.717926 -0.4313746 -0.07932737 4.224369 7.943639 7.736115 7.9709945 -2.8269873 -5.5700045 1.3673102 -6.8279815 -2.533347 1.6604099 -2.9843454 10.690903 0.5422195 -4.7750955 0.78247094 2.9045482 6.6891594 4.89489 -2.4772604 -3.08317 -1.1733646 10.909775 5.2762594 0.82308817 -3.211533 -1.6611061 -0.7052856 -5.0159025 0.58603334 4.872613 1.1801023 2.879985 -1.338951 1.9728711 0.25778228 3.4689877 6.9726834 3.360485 -3.485283 -0.06514451 3.8502932 4.1584687 0.62552285 -4.9094853 -2.1445527 -5.624263 -1.161702 6.3305445 3.5896642 4.654578 1.7398024 -0.77422434 2.0267575 3.7459934 5.5139565 3.4090717 -0.9200327 -1.0641501 -0.019814275 -0.30052683 2.382733 -3.390328 3.3815062 8.451793 -1.0122361 -4.4638233 -0.6083006 -0.76239645 4.3575306 -5.34001 -3.4210541 -3.2518454 2.6005573 -2.9612439 1.0734018 1.4351315 4.1478105 -3.3494146 1.0424005 -0.33069646 -2.927626 4.492122 -2.6018355 -3.7227268 -2.9847357 0.30056322 0.9230892 0.54855776 -1.7348956 7.016501 -1.0820427 -3.9070594 -1.7626895 1.67739 0.448439 3.6540391 1.1121879 -0.18905872 1.5277259 -0.21364076 0.55367666 -0.013257861 -6.137367 -1.2314705 2.4203591 0.5008007 -3.5202384 0.19915877 -1.2400527 3.3999836 -1.2634053 3.7452037 -2.1624944 1.9985999 -5.8239293 0.9495433 2.5271244 1.1890739 -5.5593967 8.576508 8.17674 -2.5413 -9.127265 0.20911945 1.2518618 2.8474088 -2.718689 -3.6593258 0.11253101 4.7675896 -4.84865 1.1333158 -0.43355033 3.7588136 -0.507181 3.945294 -4.3224144 4.72884 -4.9889574 0.052347608 -4.074377 -4.3685484 3.2103004 5.133475 4.862324	D-ribulose 1,5-bisphosphate is a ribulose phosphate that is D-ribulose attached to phosphate groups at positions 1 and 5. It is an intermediate in photosynthesis. It has a role as an Escherichia coli metabolite and a plant metabolite. It derives from a D-ribulose. It is a conjugate acid of a D-ribulose 1,5-bisphosphate(4-).
88250	-0.4985173 1.8211076 -0.8505362 -1.4988053 -0.43186212 -2.5077052 -0.54440105 0.5990294 -0.53532004 0.017693803 2.0603502 -2.9907184 -0.045622468 0.5681014 -0.97811407 -0.7468506 -0.4472915 -0.5580716 -4.38053 2.3160615 -1.9141991 -2.051257 -0.9344202 -1.9416927 -1.4541584 0.47239488 -0.45914295 0.960374 -1.0767819 -2.3175128 0.69312954 -0.53491265 0.5601826 2.579849 1.3526703 1.7175239 -1.2947694 2.2590218 0.37216067 1.3718835 -1.0977713 0.956633 -1.2570505 -1.5123503 -1.8231553 -0.13793531 -0.18859246 0.22852522 -0.65393317 1.7384855 1.7099535 0.26139283 0.044643074 1.1546664 1.2578427 0.6740111 0.53091896 0.10192576 -0.7068125 -1.9102274 -0.75403154 -2.2126489 2.03155 3.6288702 -1.7157061 0.89890647 1.6435417 0.4707754 0.27113047 1.3026288 0.32365897 1.3487697 -2.0381765 -0.11608684 -1.24991 -0.36023405 -1.5788684 1.6293273 0.23091483 2.979376 -2.125205 -1.2619829 -0.44092947 1.6309978 1.3589168 -1.6115698 -0.52933466 1.6718973 2.8947637 -0.42406613 -1.2548202 0.07442045 0.18440041 1.1558765 -0.435367 1.4282892 0.76708704 -0.4870515 -0.099474534 0.3590326 1.6766326 0.059516102 -0.93106914 -1.1814919 -0.9751406 -0.5002301 0.0387562 -0.88000345 -0.9841401 0.78804064 -0.38560146 -1.5783808 -2.5671034 -0.114715084 0.566674 -0.20565103 0.7754668 1.402626 1.2040772 1.0538275 0.61544 0.4193838 -2.4560056 -0.32777455 0.8751286 -2.3323843 3.034717 2.1288807 -0.7294928 0.32642576 2.5192785 0.36639386 -1.684626 2.140181 2.7608292 0.6003058 -0.58602947 0.95834124 4.441515 0.33049962 -0.9483385 0.2831527 -0.6698309 0.57398003 3.8932388 -3.8630776 -1.74886 2.7425408 -1.4213296 0.8855733 1.1069028 -0.053918924 -2.139951 0.96094966 -0.15506628 1.7063892 2.8966267 2.099616 2.674355 -1.102098 -2.8630993 -0.19036146 -1.0337323 -1.6617658 1.0647659 -2.2248662 4.6014466 1.9958785 -1.6597608 0.6344341 1.2251883 1.7784791 1.316389 -0.15225711 -0.38250858 -0.64870095 4.728928 2.0840554 -2.3259692 -3.1042342 1.0674987 -0.73321086 -2.4055798 -0.13521323 2.479878 1.3678215 -0.85251343 0.13377258 1.4399352 0.9571444 1.6824341 1.8525182 1.4930649 -1.8448247 -0.2520447 0.27529675 0.45732036 0.7569505 0.79912007 -0.9208762 -2.4622636 0.17613472 0.45398805 1.1390634 0.2022623 -0.20949346 0.9820208 0.5818401 1.00151 1.266245 0.04985264 -0.08713648 -0.13717228 -0.23079233 0.8881272 0.7309528 -1.5676227 0.4003864 2.4950378 0.028411772 -0.47569612 0.7602516 -1.6257629 1.918186 -3.9660115 -0.25840643 -1.5479064 0.7734111 -1.8641564 1.2070223 0.7289405 2.7628303 -1.9847077 -1.8093716 0.54545975 0.570049 1.4092957 -0.18171325 -1.214462 -0.89549404 0.3828631 0.58510005 0.3643155 0.037896484 0.37626663 -1.482779 -0.41083193 -0.67151356 -0.72301567 0.32146055 1.2178053 0.70483404 -0.2544226 0.43329284 -0.75160253 0.1858186 1.4433042 -2.8311708 0.63131285 0.4891129 -0.21551706 -1.8874822 -0.22253942 -0.14306587 1.4445915 -0.34692985 1.5244906 0.3463311 1.4843562 -1.3236371 -0.9942739 -0.23016655 1.2555571 0.98481476 2.854208 0.5107711 -0.50985235 -1.0126927 0.11410677 -0.55425894 -2.002578 -1.062018 -0.7813539 0.91634035 3.0488765 -1.0512803 1.2853957 0.5443863 1.3491917 -0.39236194 3.5334673 -1.4109323 3.0823624 -1.9170393 -0.019905481 -2.5045173 -0.54340315 0.18774143 1.6022488 2.112722	O-methylserine is a serine derivative that is L-serine with a methyl group replacing the hydrogen on the hydroxy side chain. It has a role as a metabolite. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
135509141	2.8145518 18.751457 -1.6777537 -0.9666139 5.57948 -20.864128 -2.8380682 12.854856 9.647288 5.1324797 9.363192 -11.082125 -2.8015203 14.596545 5.0359473 -4.6566343 6.15643 -0.8235551 -27.524614 13.481285 -12.294146 -12.598263 -14.934903 -7.149899 -11.392003 -0.8825841 -2.0265062 11.216221 -2.1577048 -10.296901 0.3290931 1.2725 5.0979705 9.252134 15.5552635 4.930777 3.955372 11.002498 1.6317089 -5.3988776 -8.105375 7.277586 -3.9903376 -7.8165665 -11.57952 -0.917153 7.124453 0.3699807 0.620753 6.1547403 16.658833 -4.321809 7.495887 8.806149 10.8255205 -5.9999876 -2.8071334 -4.3627534 -11.845192 -6.845849 2.6635208 -3.5053554 7.2596908 10.251375 -6.9846983 3.5270405 1.6371572 3.4433327 3.9690087 2.6271012 1.4193718 5.6058054 -16.83736 5.364359 -1.2133911 1.4505537 -16.272303 12.561052 6.2293077 8.998106 -3.3150785 -9.21286 1.0989689 5.551092 -4.11318 -2.6142998 10.566392 2.6836963 11.684994 -8.198618 -4.970739 -5.384859 4.0330873 1.9492332 -5.404649 0.09102902 10.896018 -3.59067 1.390981 -1.3491312 4.9923015 2.4398267 -14.700584 -2.3162634 5.062791 -2.255799 4.8763995 -4.520124 4.577741 12.34043 -11.097996 -4.709274 -5.5476522 -2.3959515 16.725142 -4.4513626 0.97765 1.4410146 11.203828 9.348599 11.821328 -1.0762347 -23.65514 -1.45066 11.864273 -15.2180605 23.124763 9.6117525 -2.4798303 13.443775 8.113335 3.7003176 -17.57 15.339145 24.437374 2.7957804 8.19589 -3.3829126 15.921514 16.728186 1.1678241 -4.808317 0.28675944 10.100458 21.989067 -11.04806 -4.7050047 20.170883 -17.884363 3.1955168 16.24906 0.9785054 -25.950888 1.3387465 -3.270649 4.576977 18.189398 11.758274 13.511279 -11.467084 -8.031874 -1.0180703 -21.274109 -3.4555671 6.599374 -11.1487 28.528814 8.446555 -11.127393 -5.8624644 5.8295918 4.2634296 14.564668 -6.544855 1.6779125 -4.968403 15.037724 4.4402385 3.879328 3.5011559 -1.2489241 -1.5149628 -4.889863 -3.4791722 10.780356 -2.871884 -1.6304742 -2.9309893 0.48011985 -6.4206147 14.147527 4.322428 2.6893506 -3.2428381 -6.4788446 4.4885225 3.7575073 -5.6357055 -5.7479997 -1.440537 -4.613921 -11.428122 10.112788 13.17882 6.1044173 6.0587645 1.696682 -4.0888453 11.270929 11.957128 3.2053838 6.2088885 -1.3950888 6.9579525 1.5221508 8.61585 -0.53149223 7.711006 6.239662 -3.87055 -3.9182045 -16.463423 -7.8104753 2.985688 -9.951491 -9.591299 -1.4778781 -3.8935442 4.8667517 -5.027324 -0.8631909 11.768849 -1.0501357 -0.29484844 -4.972785 0.06662725 10.012586 -3.337847 -2.3652444 -4.0865 2.5067255 -5.761037 -4.1612105 -2.5210867 7.0647755 -4.1908364 1.5575153 -5.606035 -1.4267352 -1.0166415 7.6070237 6.6046596 5.7014604 0.9668638 -1.5662788 8.617742 -0.61647844 -17.44277 -3.0575001 -2.5635397 -4.7331495 -4.9802256 -5.4480476 1.5148908 -0.49003688 -4.313952 2.567916 2.4572961 2.7773635 0.23530054 3.4447966 4.8658776 8.07919 -3.0107424 18.546154 2.3477356 2.7203984 -8.864892 0.54023015 2.76661 0.8493127 -11.646496 -7.0969343 3.8073292 6.7433877 -11.81234 2.53064 -6.74151 5.3838787 -6.170883 4.9338617 -5.5934334 12.766707 -6.5941296 2.2803864 -9.971714 -4.894719 3.3268847 1.9035023 7.480755	3'-MANT-GTP is a purine ribonucleoside 5'-triphosphate that is GTP substituted at the 3' position by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a 3'-MANT-GDP.
13966146	3.0121305 3.3441606 -1.7152885 -3.4090414 -4.6009417 -4.506603 -2.8297467 -0.83406234 0.83208245 3.420771 8.119581 -7.7838125 -1.3958943 10.90686 4.789247 1.820203 8.669901 -1.8506 -8.062752 4.6208997 -3.9494667 -8.095975 -3.5108466 -1.9656006 -2.8870893 1.5604236 -0.5368993 10.759966 -1.0490365 -4.7173223 2.169683 -0.69745 -0.46515343 6.0605254 6.8397145 2.3372524 -1.2848126 2.7010403 -3.2544193 -0.66668105 -4.795252 2.4699466 6.9904876 -5.4906545 -0.028154299 -1.3452084 4.3868084 -1.6300006 -0.15388855 5.668696 5.282649 -3.5158968 3.6467476 1.681609 0.5543549 5.8430533 -1.4443562 4.321176 -1.6835902 -1.3351734 2.2957706 -4.235316 -2.5907524 8.489904 -3.2281187 -3.2007582 2.4832916 4.335701 -2.1141748 -1.6545614 -1.9178336 2.118029 -5.436755 -1.7643808 2.0316164 -4.0049973 -2.8399727 7.9276023 6.7519307 6.403632 -0.35976177 -0.7059339 -2.4163413 5.695932 2.6545649 -4.114817 0.775722 -5.4423685 10.128694 -3.4570048 1.6380174 -3.461907 -3.9893122 0.8572434 0.84892845 6.328283 0.046590343 3.8253634 -6.2509594 -1.6094283 1.3113457 -9.721907 -5.642285 0.6816367 4.657861 2.683222 -5.711874 -5.604539 -2.444068 4.7650476 -6.223744 0.80014706 1.3367257 -1.4552016 6.8383574 -5.179006 0.6511768 -0.00022935867 3.9454298 7.622767 2.728886 2.333752 -2.7351394 0.18238941 8.2358 -8.6182995 6.8563824 4.6375413 -3.451299 4.5999517 2.6885526 0.85649496 -10.314183 0.40951914 8.2039 4.030842 0.49673057 1.2573822 7.1493053 7.4949074 -6.586278 -0.73586935 -1.2891186 2.5982885 3.0246508 -6.9126816 -6.995748 2.6462739 -3.9870524 0.92150366 -1.1965051 -2.470819 -10.060092 2.7327285 2.2275963 -1.9590158 4.014848 2.5907993 2.4956105 -5.578539 -1.9459877 0.72878236 -3.9334583 -2.9286122 -4.4024715 -0.8372773 7.655146 2.8919501 -4.17059 -4.558533 -1.1226813 4.546753 2.0781815 0.06408304 -2.2646244 -2.6058261 -0.618521 5.6119423 -3.3474205 1.5452639 -0.36982653 1.4165952 -6.4699697 -0.42332366 3.8146877 -0.99525034 -5.5134606 3.2628329 -0.32300627 2.941473 6.221549 3.0125334 2.984553 -4.216148 0.79037225 -0.5239963 5.1455216 -1.755861 0.9770436 0.85578525 5.4140763 -0.6197496 4.2707157 4.6296725 0.86165917 2.9448347 2.370371 -1.5350827 3.436954 3.820602 -0.24482581 2.4148412 -3.568614 -2.0029507 3.1965494 1.156675 0.81761456 0.5249216 -0.5510985 0.37987834 4.522492 -6.7384543 -4.0686407 -0.7910422 -3.6598573 -4.5730386 0.9930301 -0.007359028 0.86671585 1.8400967 2.58599 5.4363036 2.621621 -3.6117644 1.0126792 0.93741137 1.3212304 0.48597193 -1.060673 -6.8329716 -3.309675 -1.4544765 -3.487375 2.3545995 -3.4190407 -0.6287338 0.8758292 3.8298016 -2.8874152 -2.54576 2.0633225 3.2721546 0.35845616 0.6729914 -1.2594106 3.5245776 3.625498 -2.766135 1.8092185 -0.9344394 -5.071927 -0.07809079 -5.3934436 2.0852442 -6.4588685 -1.3440759 2.8490314 -0.040094566 4.319704 0.38940424 2.6527734 -3.643244 -2.8069906 9.81605 7.264823 -2.4077418 1.6854136 3.5325146 -1.5172191 -4.394382 -9.346029 -4.0046635 -2.4294825 3.4572625 3.1174123 -4.7813697 -5.1867113 0.073596574 7.7751665 2.1453602 3.2191863 -0.9932667 10.233084 -0.5677471 -2.9257576 -9.622358 0.9455953 -2.618338 0.97441244 4.669617	Salviol is a meroterpenoid that is ferruginol which has been substituted by an alpha-hydroxy group at position 6. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound and a meroterpenoid. It derives from a ferruginol.
70678666	4.950535 17.715956 7.798628 -15.83935 6.1371574 -30.03909 -2.030604 12.904009 -0.32823542 9.572159 11.227338 -23.84069 -7.4929433 0.8447254 -0.20716685 -9.741937 -0.9896538 3.7134333 -39.80177 8.915062 -20.469336 -22.26713 -9.113325 -31.496176 -15.4781 20.30916 4.279125 20.456057 -10.669185 -15.490785 3.9654088 -10.834617 0.33875486 20.342417 29.516436 12.231862 -14.233713 36.653336 -5.2414474 16.288656 -16.86478 -17.449146 -4.694751 -4.721567 -24.336756 0.5870557 -5.754888 12.850449 -3.2933066 30.883547 23.030872 6.051207 20.338604 11.701313 25.621895 -15.28028 1.8536937 6.0274067 -3.485771 -8.570487 0.31375644 -30.42275 6.6266265 30.835178 7.7252026 1.4842445 2.3919373 0.57541525 3.519557 -10.807954 -0.61831766 0.5657667 -17.929514 17.06577 -4.156742 -2.8946886 -16.24651 20.43597 1.897321 5.1627994 -22.21152 -12.179672 -2.8078697 15.87058 8.167913 -3.6060822 18.954031 10.442084 32.133068 -13.5637865 4.888252 10.670366 10.080422 -1.5285323 0.83162546 -3.8370008 11.583483 2.2405348 11.340928 14.5511675 20.791199 12.332828 -22.4737 -3.190262 -8.575293 11.364712 2.1567378 8.21616 9.497655 22.856377 -18.36179 14.95154 -12.057853 -3.9402223 17.686634 -10.797261 -7.139141 11.997006 23.194927 26.34193 33.124943 11.25536 -29.994562 -3.87706 12.126007 -45.204655 28.158014 31.03067 -8.405688 19.64182 24.575058 -9.190371 -18.258013 21.737501 33.882248 -2.515681 15.415497 1.384441 40.355633 7.5501766 -20.411932 1.7678789 5.1938477 13.629038 42.899902 -36.087135 -16.00476 36.14072 -27.731668 5.018882 17.055166 3.9392145 -22.659786 8.879455 -11.006222 13.189507 29.699944 30.45237 45.103718 -4.9268656 -33.61161 6.3912306 -20.592598 -16.015835 20.784348 0.14200912 38.079536 22.691315 -18.961168 14.281722 15.320482 30.934921 3.7918885 -2.2343128 -7.864596 -1.3788205 39.620083 22.385963 -28.004501 -30.422647 -7.022848 4.77048 -18.69751 3.548239 16.231785 5.565845 1.9128754 -6.665164 15.333194 18.230959 10.812219 32.178253 -4.687595 2.4865167 -1.6255305 9.923174 2.4574056 15.299846 9.560201 3.4078276 -13.669786 -3.7365232 13.051212 18.29186 10.237246 -15.645864 -0.9315872 2.8699925 2.973938 10.707048 -4.4794393 -4.674762 3.2318451 -19.617695 -6.319215 6.1321735 -18.172134 -0.66737056 24.123545 -14.279232 -9.978449 7.897917 -9.30263 17.091274 -39.61123 -6.7155395 -18.959732 1.8237151 -9.89126 19.899996 0.105293244 6.966678 -10.450834 -6.047949 0.15769464 -0.16501206 33.44503 0.4375848 -18.6972 -1.2872676 -4.505615 -8.884162 6.3450894 -7.5818815 18.621525 9.8675995 4.638652 -12.330033 -9.458867 13.032122 14.756921 0.79869986 -7.151684 12.19609 8.490641 2.469561 10.729591 -29.427078 -19.10736 -2.9018095 -2.4533615 -15.63629 1.7716641 -9.809193 15.097613 -3.598852 8.078866 -9.669125 24.55148 -9.218946 -9.40377 -6.358336 1.9756253 2.428826 17.581547 35.319744 -10.316569 -17.790276 21.110966 -2.7137938 -6.438193 -8.0050335 -7.092444 -4.7861667 28.617609 0.25015098 -1.8848584 -5.6952877 21.826605 13.513865 20.242662 0.18606655 28.012625 -3.678982 9.918395 -28.128738 7.7352715 -3.6755824 17.435759 14.282509	Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0).
146014744	-3.0815709 14.040648 1.4832287 -10.095126 6.7426224 -15.005662 0.8765098 4.5140123 4.7690325 9.060925 2.081761 -9.445977 -9.951146 -0.08302546 0.34393024 -10.414405 4.693566 -2.3175495 -32.42644 13.728981 -15.327818 -23.373655 -16.503555 -23.110392 -15.2273445 13.587773 7.355039 20.034336 -8.863611 -14.335598 0.27712312 -5.7210407 3.190029 22.067146 24.891489 6.287161 -10.144349 32.09507 -6.854682 4.3985596 -14.266903 -2.7551441 -2.5236144 -1.7937106 -19.429983 -1.7210637 0.9095139 8.583157 -3.298501 29.5151 15.925543 -3.9180403 17.274231 4.5320888 18.289434 -7.0422215 0.49410793 7.459003 -3.0092576 -10.088673 3.535208 -13.203061 7.981185 17.348595 -3.1243124 0.59613633 9.421418 -1.8327528 3.4169977 -5.158182 2.0313966 12.336516 -19.47673 6.462323 -4.7557235 -6.132389 -25.767368 19.523998 3.2944393 6.4091516 -20.234278 -16.3661 -6.8841724 6.6251416 8.395711 -4.466136 10.24201 12.189423 35.28446 -9.284256 -5.6351395 6.3614173 3.9979866 9.340643 -9.304916 -4.2575207 11.970831 -6.3474617 5.805128 6.1059165 17.27722 1.8117039 -19.844496 -8.022656 3.936385 5.3652167 1.6586127 -7.0151844 2.0037148 31.826462 -23.487406 6.603159 -16.05589 1.962923 21.564848 -10.507919 -3.0501761 6.345638 7.768403 25.628248 22.433455 2.0079412 -25.543447 -5.915007 16.429207 -47.487175 40.99252 18.031078 -10.204537 26.700459 21.857021 -9.671774 -21.551222 33.53041 34.25534 6.2409244 5.34142 -0.31477553 38.85002 20.125278 -16.413841 1.8004513 3.842583 14.612785 37.258186 -28.02484 -13.185234 37.910706 -27.708544 5.638952 14.405989 9.157838 -12.062728 5.3404984 -9.666733 8.672157 33.33373 25.666313 40.256294 -13.777232 -35.616932 -2.65761 -27.22872 -8.453416 20.388393 -8.292073 36.695324 19.19382 -23.725075 9.807481 15.183299 20.466497 12.617206 -8.074745 -4.5896783 -8.780329 35.55821 26.59017 -18.996529 -19.091787 -6.8928733 2.412913 -17.421125 -1.2078679 10.3923 2.9934564 1.6411598 -1.1887908 9.354197 5.4153023 17.660593 22.43012 1.7521477 6.4358997 -4.3065295 5.284875 2.9941845 11.359402 5.8434367 4.2063775 -15.136348 -8.342614 11.536144 25.253544 7.0592422 -7.512637 -3.258076 1.5349699 -6.4928527 12.75038 -3.5041707 -8.320302 -1.2997068 -17.69685 0.20728153 14.314398 -13.247426 1.0534413 9.741715 -1.8913196 3.7196083 8.2087555 -10.981518 12.138898 -29.244272 -11.397235 -12.0935755 5.578529 -2.1538403 7.669329 -2.0812542 5.332261 -7.2678785 -9.243936 -0.7445219 6.1991234 25.268276 1.424933 -16.988733 -4.347206 11.367026 -1.3412781 2.116311 -10.399463 13.39806 -1.4023399 9.9392605 -10.068211 -5.6933656 7.3470383 15.712654 5.5227847 0.02282986 5.720376 0.16585912 7.1679587 12.66128 -29.5736 -8.284618 -6.1651845 -2.674534 -17.870928 -2.7217102 -8.510613 16.08989 -7.1957016 7.1403008 7.3377967 17.189278 -10.64855 -7.144714 0.5858872 12.411864 3.3290372 26.16457 23.560751 -7.9838414 -20.446693 9.326542 3.814093 -6.068382 -7.1281695 -3.5836549 -5.598884 26.173916 -9.723949 -3.3071148 -2.6499848 22.734632 5.7571354 12.798581 -7.1929216 29.011885 -1.1519343 17.087357 -29.035522 1.4183377 -0.1536722 14.74126 12.33715	N-(3-{[alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a disaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a disaccharide derivative.
135397966	2.215567 7.9736185 -2.3002324 -1.2443937 -4.3788333 -7.2966695 -8.277755 -1.0112947 -2.527632 3.378694 6.470342 -5.0107045 1.3923502 12.489499 2.103672 -0.15229751 9.900131 1.494457 -8.354383 7.294442 -2.898122 -0.96458745 -4.3243194 -5.213343 -5.630202 -2.8638303 0.65238667 11.193889 -2.1526966 -2.623963 -1.463792 -1.6535251 1.8821727 5.7194114 7.3546276 1.7418578 1.0609676 3.1799781 -0.7945918 -1.7613965 -0.5195255 2.7840204 4.8989463 -1.9383768 -1.0313522 -3.942965 4.1482224 -2.6004794 0.47325152 0.7346393 7.111971 -5.3631864 2.8229523 2.490355 -2.2453244 0.729705 -3.994989 -2.9577644 -5.4276257 -1.5452746 -0.09713209 0.40019292 -4.559604 9.18128 -2.8813605 0.45035192 -1.9951715 3.2297397 2.3286517 -1.5693469 -0.8783053 5.390628 -3.1277409 -1.9627554 1.3654516 -3.0678961 -8.178951 12.07054 6.469316 9.098242 -0.6027224 -4.4554944 0.6607879 7.2605085 -0.8381244 -4.5195656 -0.04205534 -5.4469547 9.728372 -5.0807753 0.018445298 -1.7982907 0.49676007 2.19686 -3.4072893 4.2607894 -1.9878536 -0.95812035 -4.967773 -2.1573715 0.17380548 -7.6227903 -8.150756 -2.2568347 6.08306 3.6021047 0.38690287 -8.095081 -1.9239304 4.9705215 -2.4628584 -2.2417073 -2.9503803 -2.3793871 9.197112 -6.0049396 0.527929 1.6656072 5.087562 5.9705296 1.7939909 0.48937097 -5.248779 -0.82943124 9.609514 -11.211342 9.664233 3.9188232 -0.32017946 4.6932144 5.1667886 -1.546919 -10.494704 4.799604 9.985507 2.0715642 1.7661645 -1.8311918 4.0850587 8.990189 -2.3968866 -0.5525532 1.5342039 5.1905 7.669758 -2.899361 -3.8176696 5.7043114 -4.5115643 1.8310044 2.8088224 -0.44351673 -13.126347 1.4064045 1.3849946 -1.959079 3.5120502 2.4555185 4.7990274 -7.9452033 -7.166959 2.607905 -4.433938 -3.7902064 -1.6733592 -4.5841517 10.99418 5.5229683 -5.1047287 -2.2044394 -2.647249 2.3599796 4.5629396 -0.40192285 1.4382633 -1.0181991 1.7008426 4.202922 -1.0651904 3.014165 4.040791 0.69991374 -5.585064 -2.540751 4.9349756 -4.854851 -7.35216 1.6687394 0.58174473 1.3317807 8.636455 2.333449 2.7580698 -4.6618857 -3.0138562 2.7876894 8.132186 -2.8081603 0.9785502 3.150888 5.0454755 -4.223633 3.7674987 3.6892097 4.8357515 4.20577 3.2509627 -2.40698 5.395633 4.4788594 0.4704569 4.2315664 0.24372278 -2.621294 6.0296183 2.0192077 1.9444903 -1.1942195 -2.260559 0.26128632 4.4755435 -7.6769834 -2.6437478 -2.8241315 -6.0900273 -2.7111242 1.8762157 -4.277874 0.21144566 0.23073488 2.6931674 3.1942048 4.113188 -0.53199834 0.652444 0.8078443 -1.224293 0.37311992 -1.3860847 -2.9591792 -0.53779507 -7.3340855 -4.9688315 -0.6358192 -4.253143 -2.6314242 1.0171032 3.221676 -2.9308853 1.0429862 3.7411773 3.6838508 2.2490232 -1.0255767 -0.016664438 2.4267385 3.7734456 -6.70117 0.21045831 -3.9000442 -2.7007942 -2.5363712 -7.721419 0.35200557 -9.02086 -1.0353483 -0.615745 0.32733074 3.6196249 2.6419637 0.077556044 -3.5227551 0.1063366 9.738153 6.337202 -2.961562 2.55104 3.5736527 -2.2231705 -5.911574 -13.046127 -3.328216 -7.529164 4.213591 1.1916807 -4.9231076 -1.1415567 -0.18309933 6.9608545 0.29133725 2.4367738 0.6674682 11.225296 -1.7065455 1.290167 -4.2462344 1.1950572 -1.807374 2.1406362 5.7860465	Polyneuridine aldehyde is an alkaloid ester, a methyl ester, an aldehyde and an organic heterotetracyclic compound. It derives from a sarpagine.
44224024	12.761494 9.998652 1.8095648 -10.383757 -9.348893 -8.224685 -14.029952 1.5910871 -12.276333 13.832115 25.585238 -9.783998 13.710591 11.861752 8.267559 -11.028436 15.425936 0.4708193 -17.773928 5.1601853 0.01628422 -10.006116 -6.1131535 -9.887 -13.806543 0.77113193 13.333128 25.973665 -5.1235933 -14.177656 -2.7483644 2.2954397 -4.804288 5.668347 22.638605 8.146148 6.833707 -0.8883326 4.513601 2.212819 4.784817 -0.70384586 5.488113 -6.1649246 -0.037153065 8.364722 -0.23676209 -4.7584457 -1.8032237 -5.2623625 12.513141 1.7517668 -0.6066179 4.5153275 -1.2269276 2.3088784 -7.113001 4.415061 2.9157622 -4.6479125 8.61479 -0.8972635 -4.449819 11.156054 -3.4515994 5.140164 4.518126 3.878644 8.645264 -13.993789 12.276618 -0.6792257 -16.81544 -3.481034 -4.917484 -3.2237482 -13.478489 12.946835 9.382013 10.238243 -6.2387342 -0.35267133 -0.73371005 16.424347 1.0692457 -3.2417364 -10.7479 -9.562636 12.619549 -4.9571104 2.1596987 0.25761423 8.236017 4.3705344 -2.9359853 3.2375984 0.12381988 -1.063173 -6.8827705 0.6839471 7.9202147 -10.513861 -7.7661295 -1.4750074 -2.3294563 8.774787 -4.551925 -4.335493 4.8626423 4.042141 -4.6419272 4.5121613 -15.722604 -12.714059 1.6418748 -6.989088 -8.106126 10.405769 7.0345693 16.241787 11.285043 -3.218588 15.520686 0.44134253 10.542899 -20.278225 12.715719 7.1430736 -3.7825606 10.280631 2.4929488 -3.1484916 -15.178246 5.9218683 8.885137 -3.843752 -0.6916319 -3.2797132 19.246344 14.451116 -1.0793985 0.88088053 2.6907194 7.569594 7.2301326 -25.662981 -10.983096 8.8319435 -5.2618737 -7.8073134 -10.584221 -1.9169736 -12.962394 7.302282 10.6662 -9.7951355 -6.2896504 9.62908 15.204283 -7.6744757 -10.145724 12.501218 2.1560457 -7.3383846 5.260826 3.6029446 2.5054524 16.350782 -7.036286 -1.698446 -1.2985908 18.139715 -2.958035 8.590727 -7.8438125 1.9849114 8.7501335 6.6264567 -2.3793442 -0.70795375 4.064926 -1.0349833 -14.311807 -3.6962364 0.4934461 0.03687323 -14.955071 2.5660222 -5.0185533 -0.12109797 7.8835692 11.527821 9.214771 -6.7948937 11.396962 9.2214985 16.031303 -7.968425 9.513688 7.2164516 8.567414 4.673549 0.93488795 4.05052 -3.5421913 -2.7548928 6.414815 -9.38935 9.667734 -4.7196293 -2.0804033 6.845866 8.701482 -4.942622 9.060948 -5.986731 5.2224097 -8.940252 2.5396054 2.3795044 4.1481977 9.462325 -10.565158 0.5527324 -6.9519973 7.2150416 -2.2949555 0.6475066 2.37155 8.234384 0.5201934 6.7483816 3.9020474 -7.6043386 2.0052986 -6.456518 -4.506685 -10.520893 -7.493969 -16.28858 -7.451416 0.6315589 -2.2625134 -5.5467167 -5.1224685 9.898289 -5.1804767 4.8893666 -6.826529 7.682869 2.9618313 5.0134134 2.2852278 0.88493055 0.37419298 -4.512301 9.141592 0.8973867 -3.501042 -7.7919345 -1.3218559 -6.4990754 -10.695409 -2.4965112 -8.294384 8.829916 13.029013 3.5740476 8.025672 -2.0633416 -4.83755 -6.40714 1.5918428 8.1572075 -7.592428 5.0310955 -0.09861331 12.176942 3.673707 -3.4751081 -18.305964 15.222288 -6.5255456 1.3969463 2.0539556 3.1602292 -2.9136581 1.8588833 8.285176 12.049877 5.7620625 5.374987 1.4309338 3.8580143 -5.1553383 -4.5494213 -1.5615069 5.0555873 4.065166 4.51349	6'-apo-beta-carotenal is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 6'-position. It is an apo carotenoid and an enal.
13807318	-0.39256138 1.5650156 -0.34106866 -1.7341348 -2.2159486 -3.443859 -0.8038584 0.103915624 -1.8441567 0.25001276 2.0368438 -4.16564 0.32762703 0.17103599 -0.70194304 -0.5576616 -0.58433235 -1.070946 -4.231122 1.7072864 -3.0869312 -2.6539042 -0.49556696 -2.932845 -1.9650655 0.53386813 0.49599934 2.177112 -1.2098937 -2.2255201 0.68497765 -2.2338963 -1.0085455 3.0205178 2.47715 2.397506 -1.3208995 1.9073771 -0.001198709 2.9650147 -1.488842 -0.20291607 -1.0905589 -0.9774581 -2.423691 0.08041336 0.44145086 0.91512764 -0.45435333 2.9287193 2.510778 1.1276878 -0.0015038587 2.0805042 1.1392341 0.59036845 1.5349717 1.2868651 -0.47186345 -1.869941 -0.70319253 -3.7211826 1.9653865 4.1574817 -1.0183411 0.77366984 2.682519 1.0033357 -0.32091457 0.3136615 0.22752821 2.4820976 -2.3590713 -1.1376549 -0.66234946 -0.825847 -1.980849 1.2352641 0.37503475 2.0055995 -1.9358188 -0.12597401 -0.6389282 2.9775963 1.5370247 -2.5761502 0.018479936 0.72833604 3.8142958 -0.25776368 -0.13393255 -0.8801409 -0.3059337 0.92076516 -0.363306 2.7399588 -0.026870452 0.9107079 -1.4900157 0.13975742 1.2829669 -0.36021698 -1.8266308 -1.2688227 -0.06664599 -0.65594465 -2.3887782 1.5907443 -1.2642028 1.3756809 -0.6373268 -2.97661 -2.5289564 -0.58031064 0.5642395 -0.14684683 -0.24423729 2.941886 1.6510556 2.1289506 0.68808985 1.0897319 -2.0380144 0.0175795 0.9366029 -2.1714733 3.3143492 3.5941646 -0.9624417 -0.086781695 3.1720366 0.5592274 -3.2439108 1.4730308 2.9681506 -0.29802173 -0.11389965 0.7971444 5.062455 -0.13370745 -1.5604001 -0.33243152 -1.2425213 1.8668855 3.2052794 -4.4064 -0.9322558 1.0604042 -0.28303242 0.491045 -0.96234685 -0.94763434 -4.1668286 1.6125351 1.0894742 -0.3956455 2.4350622 2.0118814 2.442264 -1.2992283 -2.5228105 0.56536627 -0.6153363 -2.491383 0.3615949 -1.3067027 4.1431856 1.9470997 -1.6857724 0.30731356 -0.84060913 3.5890913 0.5576604 0.9654751 -1.9332384 -0.49587947 4.1488013 3.9176834 -2.9397638 -4.289151 0.8354953 -0.69626546 -3.1013303 1.3893992 2.6244564 0.74869716 -1.4885466 0.6143866 1.6499636 2.3359847 1.69029 2.838958 0.9673222 -1.6147015 0.8699491 -0.33668542 2.3288174 1.2521478 0.35267776 -0.39111274 -0.5074961 0.7721223 0.8103644 2.053545 -0.4941907 -0.64228743 1.6083162 -0.026999429 1.5435151 1.1727061 1.5785178 -0.74293077 0.25853634 0.34762216 1.3656509 1.4449558 -2.0320883 -0.8429741 1.7165741 -0.41514194 -1.061153 0.45480603 -1.4759673 1.8955877 -4.177293 0.07542378 -1.960134 2.1528091 -2.1827703 2.0510519 0.81516516 1.8299465 -1.4947969 -1.0145904 2.240317 -0.15604085 1.2401805 -0.36812484 -1.7570624 -1.0525793 -1.4721452 1.0599592 1.0509818 0.13238782 1.4609187 -1.036897 -0.5455256 -1.186384 -2.562216 -0.3944464 2.6077623 0.7907468 -1.0811293 1.5140827 -0.3856331 -0.6754422 1.3633875 -0.32305977 -0.36447555 0.69479454 0.7183699 -1.386482 -0.87521124 -0.2910616 0.42785275 1.1187441 2.0814185 -0.34583136 2.6302087 -1.4763191 0.9337011 -1.5309477 -0.45524547 0.53356564 2.782825 0.72390497 -0.3473574 -0.67087054 0.028193384 -1.0891501 -1.8351835 0.6389448 0.5732359 2.013738 3.0627596 -0.08420354 -0.3149355 0.12700468 1.7510978 0.5072239 3.8610284 -0.5496607 2.6793952 -3.4699025 -1.5679531 -3.704342 -1.4895928 -0.55965805 1.3126671 1.3966391	2-ethyl-3-hydroxybutyric acid is a 3-hydroxy monocarboxylic acid that is butyric acid substituted at positions 2 and 3 by ethyl and hydroxy groups respectively. It is a 3-hydroxy monocarboxylic acid and a secondary alcohol.
1195	2.452511 6.4976983 -0.30597913 -0.54568684 0.530735 -5.149045 1.8680876 4.387083 1.9713827 4.0597034 3.029574 -2.2963395 -0.50166494 3.3550558 0.531206 -1.5238868 3.2501457 -0.18073817 -6.5769 4.220137 -4.1434193 -5.111178 -6.5018406 -2.5434983 -5.439679 0.462456 0.113774374 5.542429 -1.8205581 -1.6103785 -1.2239916 0.9358381 0.6913505 2.581004 5.686803 1.4794908 1.146008 4.780424 -1.25386 -1.3625965 -2.049079 1.9024289 -1.1643724 -3.2040153 -5.263224 0.507009 2.1165798 -0.879804 -0.2706875 0.5444981 5.9831085 -2.0614233 3.1279101 2.8636792 5.4577103 -1.6053565 -1.0572946 -0.19063467 -2.992088 -3.7349367 1.3721663 -3.2177486 3.3484635 7.063415 -0.67519313 1.8092538 0.5875868 -1.655355 4.3439584 1.086302 1.3539627 4.04049 -7.1372547 2.8486784 0.6214924 0.45727554 -6.3867254 3.097069 0.76378983 0.6921666 -2.0669293 -2.0372488 -0.9985886 0.05950094 -1.0615543 -0.68031764 4.6913195 1.1447458 5.3115745 -1.6148523 -1.7028067 1.0264442 2.8762846 0.53439784 -2.9794693 -0.086463705 6.0572724 -2.7680473 3.9714713 0.2623123 5.6213098 2.6966434 -4.713424 -2.0810711 -2.862562 -0.82972455 -0.14466286 -0.92506033 3.4853516 5.918496 -4.439419 -1.6074342 -2.955459 1.1995802 2.8798153 -0.6741376 -0.8944026 -1.24 2.576418 2.6640427 3.9583743 1.4481455 -7.6283464 1.0350465 1.2348208 -5.4728436 6.2354546 4.3470225 -1.0340507 4.944942 3.1674244 0.8257999 -6.0940585 4.570349 7.2500687 -0.5348892 4.8427887 1.3382912 8.539464 3.4811342 -1.2976899 -0.04063212 -1.5042287 4.2808814 6.391073 -7.8514023 -0.6793492 7.269133 -6.8405623 2.846733 3.2270005 1.28303 -7.769462 0.86222535 0.090126574 2.5950348 5.3519077 7.770505 6.690469 -2.7018545 -3.9209287 1.5733967 -6.390248 -2.2493854 0.96068025 -2.5825422 6.3285866 2.1158483 -4.5976524 0.2390621 3.4091046 5.176727 2.8418922 -1.2730802 -2.0988963 -2.597053 8.728975 3.1595237 1.9853239 -0.69961053 -0.8441744 -0.037382677 -2.353729 -0.7916314 4.2669005 0.88069874 0.046153545 -1.3592908 0.91186255 -0.60776854 3.1259527 6.053638 2.6023214 -2.024666 -1.4710381 2.0353084 3.5978103 -0.34970048 -2.514485 0.19702739 -5.3650975 -2.280291 5.2386446 4.388917 1.7366778 0.60461485 -0.46620315 0.5034884 3.0490694 4.9467397 0.39040935 0.29071316 -1.4534321 -1.6435915 -0.41636473 0.9371414 -1.5527984 2.063453 6.7995243 0.5935905 -3.1816094 0.8249758 -1.7572732 3.4196126 -4.1719356 -2.1955698 -2.589671 2.0910177 -1.2999429 0.39646366 -0.11856601 2.738734 -1.3281103 -1.3346565 -0.7786784 -0.45099494 4.219823 -2.5360172 -2.4927065 -2.5371373 1.5145658 1.701146 1.1087015 -2.9222322 3.5305717 -1.0388091 -1.9648148 -1.6737133 1.195578 -0.24097568 1.6375558 0.9749588 1.0198083 0.59793544 0.95058125 1.7675496 0.31152648 -5.460004 -1.1958798 0.52469116 -1.0009757 -2.1895382 -0.7482472 -2.45307 2.6599135 -0.7744388 2.1234558 -1.1953835 0.5424829 -3.0553114 -2.2246864 2.2658594 3.6698432 -4.273379 4.2450423 3.3996084 -2.0664837 -5.5430646 0.17186284 0.5190111 0.5962708 -2.1280487 -4.323329 -1.0748996 1.546881 -4.9014525 0.8416988 -2.2051358 2.2229805 -0.6155648 2.4883597 -2.502848 2.290041 -1.3868805 0.551386 -3.2814152 -2.2665477 2.688673 2.882986 3.7489753	Isopentenyl diphosphate is a prenol phosphate comprising 3-methylbut-3-en-1-ol having an O-diphosphate substituent. It has a role as an epitope, a phosphoantigen, an antioxidant, an antigen, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an isopentenyl diphosphate(3-).
72193742	11.565687 28.32119 7.693222 -12.459321 4.195515 -28.63363 -11.151897 14.566584 -6.601636 21.358814 31.53878 -18.970694 2.742111 10.364375 8.765679 -12.998428 10.907407 5.495287 -41.576622 15.112733 -20.623075 -18.169777 -16.271486 -22.867493 -22.686247 11.805646 6.506042 28.096619 -12.034993 -20.065655 -0.6703752 -8.568615 -4.097011 18.054998 33.847206 15.787966 4.937061 25.997477 -0.6368015 9.923821 -10.1383705 -10.507134 -6.827493 -8.80631 -24.345936 4.9669952 8.611029 1.1127717 -7.55345 11.638042 30.948324 5.928182 21.13075 15.187368 20.419634 -11.053922 1.0004092 0.45657414 -8.984276 -16.460806 7.1225495 -21.368494 8.031653 24.424215 0.27141675 0.47231612 10.978825 1.1998863 9.538838 -10.731557 5.914334 4.6305304 -22.251848 7.9388933 -2.8205485 7.6681757 -20.993313 16.365711 11.45733 8.627669 -11.896584 -8.42553 2.4780746 19.08763 5.3980885 -4.137485 10.505146 6.8202143 25.966013 -17.12877 -1.900767 1.1015651 14.67259 -1.2907239 -11.117589 0.08036479 12.399777 -0.16531199 6.1045723 7.0456305 13.891479 9.125501 -15.72668 -2.9949958 -10.206573 2.508639 -1.134354 -0.014581911 12.441221 28.154572 -23.305176 -5.18161 -23.737549 -8.169166 14.030304 3.5714462 -13.213531 9.270882 20.847174 20.731262 33.75775 -3.395297 -18.091578 0.8372838 22.608528 -42.086956 37.71184 30.56646 -9.778486 31.749254 22.250483 -8.44995 -21.35346 19.943748 32.031326 -4.0730147 11.159044 -1.3939203 35.782925 19.450798 -2.7921827 -7.2422876 7.987595 20.43612 34.24216 -36.11336 -6.596293 35.124844 -28.739101 0.54870045 12.523986 -1.2983483 -32.806454 3.5780718 -7.2851963 5.93104 15.444298 27.922794 35.04448 -13.872552 -22.615574 9.637795 -19.64687 -15.023265 19.752005 -10.000418 26.938433 21.268967 -20.364418 4.2750516 5.3382897 19.021318 10.520785 -2.9009392 2.202099 -3.263348 33.834354 11.667839 -4.610729 -9.527917 1.322157 3.1997993 -10.976796 -4.1701217 18.702744 1.6552896 -7.45251 -5.070627 8.953875 6.504508 15.378594 22.830212 3.5121622 -4.433008 -3.4805534 11.693219 10.001916 -0.33267438 3.1029587 1.6110628 -6.700419 -8.053323 12.724515 15.125258 8.260992 -1.0239062 3.3232949 -10.150034 17.021591 9.345302 -1.077241 6.434876 8.416597 -5.5513725 2.6323578 6.278056 0.09990063 -1.6189435 17.596306 -5.7485805 -6.7133765 2.954078 -14.1207905 9.7478075 -32.55484 -4.455683 -13.578821 -3.101688 -3.6847246 3.5146093 5.361547 14.829757 -4.7173915 -12.795171 6.5024576 1.5568544 28.264091 -8.60924 -11.315244 -12.809658 4.6487074 -1.2043858 0.8686025 -10.123821 12.53376 5.3049855 -1.311914 -4.818157 -7.664064 13.504654 23.53702 10.894361 4.9762883 2.3392847 2.4504733 1.3956474 15.82135 -19.891731 -14.746691 -9.616722 5.1520452 -12.145335 -7.180935 -8.017704 8.934969 -1.1338242 14.120849 0.08712351 19.320362 -8.392216 -4.990857 4.421751 11.805411 1.2411581 19.492636 18.560324 -0.31604075 -9.803972 9.812297 -1.8182819 -4.966779 1.5846337 -12.780008 4.9717746 20.911379 1.5031514 0.98142314 -13.733265 14.01295 2.8671863 19.025476 2.4273238 19.379293 -8.5009165 8.715277 -16.949404 -1.8604523 10.700111 4.9884787 8.203493	(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA(4-) is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA.
6441487	7.23353 11.89219 4.928591 -12.969094 6.279386 -11.342899 -6.6561093 10.464803 -10.822978 8.848166 17.202751 -15.056384 5.0603204 -0.71575284 -1.333988 -9.795683 -0.8487984 12.1104355 -23.297905 0.74744725 -9.0486355 -8.410518 -0.083197206 -22.211395 -9.673621 14.471117 -0.35633647 20.992903 -12.452283 -14.125986 0.69565094 -11.278027 -4.7334623 10.646849 18.342344 13.236974 -7.666215 29.591118 -2.849304 12.9663 -5.0362444 -16.595867 -4.3852773 -7.5884366 -22.15377 2.3270738 -0.5070375 4.4161124 -2.0939121 8.859666 18.171974 5.8558497 14.513403 8.9300785 12.322565 -16.032026 1.7367126 -2.917324 -2.2592227 -8.870239 -1.9151932 -21.802708 3.1894157 25.295527 10.000861 3.4451387 1.1733576 -4.260746 11.202274 -8.130736 0.49601376 -1.2897002 -11.695514 12.050193 -2.9657276 4.2304935 -8.535943 13.450467 4.7923346 6.501033 -12.09888 -2.204367 0.54395884 14.235735 3.1111803 -0.5775889 8.544454 7.6105714 25.787827 -12.792114 2.5901346 11.282999 14.830452 -4.1757126 -3.2108366 -0.46127787 7.8901825 -0.94892675 12.443668 13.906115 11.9209385 9.069021 -9.004 -1.4225771 -21.867462 9.069779 3.550029 -3.0321362 9.510778 21.704388 -12.009165 7.2182508 -20.752747 -4.192535 5.4540453 6.204175 -6.6995068 8.313329 12.792207 17.33472 26.924435 4.2737765 -12.013282 -0.08688429 10.793052 -38.96075 20.428457 26.994514 1.4818208 18.812681 22.935656 -15.324097 -10.11388 9.52916 16.37434 -2.8330293 10.326618 5.5046487 28.71729 3.4722738 -12.849784 2.6820607 0.76815856 9.044199 24.98741 -31.711266 -6.7407713 25.098408 -18.724354 1.9473441 7.0952454 0.37596893 -19.664787 4.337287 -10.448555 9.342937 9.652015 23.33394 33.090782 -3.7634304 -21.356922 8.910973 -12.942611 -15.220022 18.491478 -0.23887335 11.361153 21.645802 -11.362556 16.03903 12.546888 21.052328 -1.6911341 4.4266434 -4.340823 -1.1504924 32.513386 9.643787 -21.204554 -23.71337 2.6398308 4.8082323 -10.752076 -2.4775743 15.086501 8.638662 -7.2174625 2.6823437 9.02393 16.201275 7.576145 29.244656 -3.1118484 -3.0819864 -0.0113170445 2.5350032 4.6030264 13.683034 8.664706 4.53877 -14.634162 -2.1171656 7.04944 6.14972 7.4750915 -11.050994 1.8613436 -1.5188494 3.273095 3.5123305 -10.6970005 -1.7954117 9.391188 -18.205383 -1.2558761 -1.0812314 -9.524453 -2.4830117 21.482975 -6.526102 -7.7015724 14.196122 -12.55483 8.405785 -36.203335 2.6026282 -12.689724 -0.5540659 -10.035997 12.599011 6.173009 7.3383436 -9.816991 -12.883998 5.0597944 1.9017061 25.43401 -2.2082245 -12.521067 -1.5321997 -2.028138 -3.3872128 7.4560304 -7.495976 6.9406686 6.517624 2.7200863 -2.5637548 -6.1139464 17.206966 11.2672615 1.6977905 -0.32468182 1.9048504 4.34463 -5.4224343 13.032759 -14.787801 -13.9744425 -10.192581 7.1825957 -11.714494 -2.0023983 -11.332156 15.935309 -0.064046785 2.9800863 -12.319248 15.74159 -7.308959 -11.448121 -5.441854 6.428934 4.23998 4.6979055 25.496895 -6.7787066 -10.359644 15.033647 -8.957524 -7.9476123 -1.7100872 -9.675375 -2.680027 17.357834 9.531746 6.274348 -6.874572 11.950167 9.912045 18.059658 6.779674 13.045217 -3.5445383 11.72751 -13.703532 5.137749 3.899521 7.7999015 11.211515	1-octadecanoyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:2 in which the acyl groups positions 1 and 2 are specified as octadecanoyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid and an octadecanoic acid.
135403821	2.4352345 13.618697 -10.808067 -3.550388 -9.951507 -14.49378 -16.281641 0.20953596 7.4807596 10.083948 8.767056 -13.829948 -5.27208 32.32359 10.932801 0.9019865 23.253048 -2.400461 -31.413229 12.914093 -8.675704 -19.025497 -11.321186 -6.4782295 -8.501547 -2.2461047 -1.2733396 26.742872 -5.0310407 -11.413226 2.2917423 -3.5068552 4.8625455 15.088245 20.405704 2.170121 -0.9368847 11.160786 -2.600602 -4.191084 -6.256416 7.9956875 6.0467634 -13.832344 2.547369 -9.38475 8.734901 -8.693941 2.2591703 15.848112 16.639175 -9.520435 12.436127 3.1864495 5.5889935 8.501382 -13.071238 0.59539306 -10.149095 -2.9633846 10.702682 -10.510254 -6.8556743 15.655378 -7.8697176 -0.7817116 4.540433 17.677332 0.6728158 -2.1752124 -0.51936936 2.4919784 -14.96594 -3.4767628 1.0597831 -12.236747 -13.777333 25.553345 16.687496 21.15164 -11.0700445 -10.657484 0.7800125 13.139736 5.8823442 -13.843111 5.0832086 -10.443871 25.982113 -13.085177 -5.098316 -3.585992 -1.2857322 2.518259 -7.6396136 11.310269 1.0696995 4.9949408 -6.7575765 -4.3813515 4.791451 -22.589396 -22.954222 -2.595692 16.864082 6.0941224 0.58466893 -15.011083 -3.1948936 3.623311 -10.293538 2.461992 -3.1751158 -2.8879044 24.693346 -12.644854 0.5977392 -0.8749198 15.781833 14.350203 8.043094 0.14588329 -11.850534 -4.649142 17.115837 -26.744678 27.88209 7.915723 -11.409647 16.703882 7.8959785 4.723046 -25.716124 14.587969 30.031553 9.220206 5.4213934 -0.37077913 14.653589 25.553993 -6.249047 -5.281057 -6.3618584 8.492452 18.434181 -9.596105 -10.892021 15.8428955 -16.365654 -0.1803872 6.6121073 -3.2132487 -31.652512 6.454525 -3.060533 -0.28645793 17.861483 9.839611 11.644474 -13.3172035 -16.884214 5.058397 -11.336295 -6.5143313 7.1356106 -9.581114 30.854984 16.68306 -16.62278 -10.612156 0.826364 14.437566 10.799114 -1.0613085 -3.2472582 -2.9976563 2.9076624 13.365324 -4.466131 6.4777665 1.0505891 0.22959043 -17.602774 -8.491032 7.6704426 -14.528642 -15.177559 8.321934 3.0201354 6.049057 16.339952 6.5999994 5.0982704 1.24389 -4.9193487 -0.04057011 9.040958 -8.527853 1.9642185 5.541249 6.2122154 -11.534562 5.971088 18.180893 4.0572853 6.3584833 6.7388635 -8.194212 9.822545 11.85816 0.6963693 6.680945 -2.2678213 -5.582361 3.9899292 2.140114 2.7037778 0.48962992 -3.262902 -7.0815883 6.70628 -18.088713 -6.063606 -2.5589209 -9.507659 -13.007733 0.4348135 -6.5913496 6.050001 -3.9272766 7.0645013 10.351742 9.373277 -4.97936 -0.55074525 2.8313327 3.2383068 -0.94506794 -6.3256345 -13.536757 -5.5930977 -12.284512 -13.763759 1.4124966 -1.3981323 -5.654501 5.271635 1.7903366 -7.8274374 -9.680256 10.425243 9.556538 3.8531983 6.1100984 0.4960662 8.369848 9.814291 -17.201525 1.4201292 -7.034188 -11.308059 -6.451545 -14.727187 1.3616211 -16.030022 -0.46282375 0.39116725 -0.4368624 6.4246583 8.510696 6.071763 -6.515435 -1.1218021 15.711458 15.951674 -7.072755 4.087313 4.8627224 -1.2008505 -4.704877 -25.558603 -8.878462 -11.22098 13.012512 10.40984 -17.68532 -6.258797 -2.0679836 12.395167 4.3651795 -0.6238548 -5.394542 27.369474 -5.1581383 -0.8913393 -22.624056 4.5531273 -7.327201 0.2112433 11.266537	Rifapentine is a N-alkylpiperazine, a N-iminopiperazine and a member of rifamycins. It has a role as an antitubercular agent and a leprostatic drug.
8020	-0.6899191 0.38732657 0.25289437 -0.77694356 -0.52451015 -0.47253752 -0.9437095 -1.1909316 0.66508853 0.23080324 1.7194464 -1.5202844 0.0038161874 2.596903 0.2483568 -0.22730592 0.8557317 -0.8662025 -2.2589707 1.7627938 0.12028605 -0.18979265 -0.3283184 -0.79189837 -1.5859772 -0.7399453 -0.8202001 2.3618655 -0.13991758 -0.79859304 1.2749596 -0.08579594 -0.63346183 1.7959142 0.96043825 0.62451196 -1.0811832 1.6951911 -0.34602517 -1.073921 -0.33672577 1.4866762 -0.7711762 -2.0212224 0.5066926 -1.9068167 0.38785452 -1.0784106 1.1567193 1.0401587 1.3957335 -1.3205905 0.7979536 0.6061776 0.5311345 0.33743322 0.5702759 -0.44649965 -1.2925881 -1.5187004 -0.7308513 -1.1740699 -0.27904028 2.6594107 0.48680657 -0.843149 0.34027955 -0.8781411 0.9229453 0.67703867 -0.95503414 0.017656155 -1.2514666 0.669085 -0.5465833 -0.19386598 -1.6157606 2.5081122 0.3623098 1.749869 -0.8325199 -0.48075065 -0.7135191 0.18819262 0.639908 -0.4994264 -0.4175944 0.3254046 3.2927444 -0.862749 -1.6871709 0.63138664 1.4986084 0.17164978 0.0063324124 0.8237879 0.96160465 0.2080259 2.0317364 0.13812426 0.8552756 -0.8050182 -0.6733026 -0.2783894 -1.1157937 1.281278 0.7865764 -2.7543442 -0.6026341 2.1779578 -0.19026192 -1.015769 -1.9911623 0.028858885 0.7668872 0.40590137 0.20076594 0.97725666 -0.0005633449 -0.8610498 0.84635067 0.51673335 -0.5297967 0.65895754 0.54103154 -3.108731 2.0447004 -0.20801042 -0.34712124 1.745818 1.2944582 -0.59774065 -1.6090667 2.65814 1.149601 1.3358744 0.8086726 1.7286036 2.184179 1.5024655 -1.546031 0.5804173 -2.4142673 -1.2701592 1.4304231 -2.974101 -0.7259661 1.8098682 -0.7078485 0.8189132 0.18226556 0.42860872 -1.294866 0.89538276 -0.31234533 1.1877341 1.0834732 1.2020077 2.869478 -1.4575534 -2.7615933 -0.47383314 -1.6193951 -0.89721674 1.1771796 -0.90482706 2.986714 2.6452181 -2.2288666 1.1250728 2.8638432 1.7184603 0.9091463 1.0199003 -0.11236395 -0.8123573 1.3873065 1.5393399 -1.1246327 -0.57786936 -0.2591365 0.70499986 -0.012695869 -0.40309578 0.76009583 -0.4755434 -0.54126126 1.727213 -0.23348588 0.68329906 -0.3739512 0.32628417 0.84742177 -0.3412915 0.9023509 -0.7232197 0.4828944 -0.15202378 0.5983821 0.7531758 -0.48864973 1.0011679 0.4126738 1.7899958 0.07297471 -0.09201628 -0.09314681 1.3755496 -0.23737031 1.2608944 -1.0954909 -0.83287716 0.2778374 -0.73016775 0.06957616 0.5016111 -0.7469731 1.1682369 0.780555 0.6301254 0.7524471 -0.74830264 -0.9288579 0.9335405 -1.586485 -0.8002782 0.89241743 0.5583464 0.021382581 -0.625319 1.4243064 1.8240263 -0.9785218 -1.6227702 0.09002424 0.9468787 0.6856508 -0.15264955 -1.463744 0.095586255 -0.11789836 1.4711379 0.49491966 -0.037748724 -0.03253278 -0.3868129 0.5982578 0.14016224 0.07390656 -0.6119362 -0.52272356 -0.51842594 1.0549853 -0.9663751 -0.1597524 -0.041555256 -0.49021757 -1.1519166 -0.017766519 -0.21888885 -0.16700366 -0.44389942 -0.8773718 0.36782205 1.3382878 -0.11262064 -0.9503763 -0.16869761 -0.090885244 -0.039910987 -0.10472331 -1.4065833 1.1016507 -0.012607858 2.419862 -0.36825532 -0.24253424 -1.1924124 0.40836278 -0.1674645 -1.2621366 -0.42487293 -2.7005541 0.92596436 1.3659613 0.12917799 1.8262417 -0.2233373 0.19982456 -0.4694146 1.2028704 0.17464776 2.5407405 -1.5385734 0.8945594 -1.7613529 -1.0002904 0.60799396 0.37166822 2.301736	Dimethoxymethane is an acetal that is the dimethyl acetal derivative of formaldehyde. It is an acetal and a diether. It derives from a methanediol.
71245314	0.76686347 6.555161 3.0477207 -6.1179686 1.2766203 -12.079603 -1.3446947 4.058318 0.9127057 5.046277 3.1522052 -8.413407 -2.7511735 1.4446102 1.2909696 -4.5431895 2.7813683 2.008221 -18.07115 4.6842523 -5.090283 -8.843845 -4.6334653 -13.444804 -6.8033004 7.7207522 1.6349777 10.4695015 -4.267849 -6.828268 0.85771626 -4.1786623 1.5041724 8.888398 14.334348 5.7774014 -5.6116967 16.112309 -1.0222813 5.9823184 -6.3900523 -6.380572 -1.2221912 -0.6842954 -9.94282 1.077537 -2.1295218 5.372111 -1.662559 14.036386 8.49905 2.1843002 9.398093 4.650221 9.304562 -5.7907076 -1.5429306 2.9795556 0.5037263 -4.0765953 0.3390611 -12.047109 0.35856822 12.387305 2.1689875 0.09161034 0.9614361 0.49584156 2.547792 -6.736285 1.8086647 1.307137 -6.6478577 6.480744 -1.4166113 -2.0036638 -7.6572266 10.44999 0.6923039 2.0005221 -8.7921915 -4.9562926 -1.0370686 6.932236 3.5365787 -1.0239881 5.2167897 3.618535 12.948882 -7.5072384 1.4269766 4.793554 6.165205 -0.42614374 -0.12787393 -4.2173157 4.042161 0.8778801 3.412087 4.631782 7.9653916 3.3630178 -10.204041 -1.5252955 -3.3187368 6.9396443 0.70051426 2.1873407 5.100182 8.900813 -6.9058175 7.536831 -5.4755096 -3.1183262 6.630078 -4.7513967 -3.8455474 5.715587 8.6610365 12.24255 14.132266 4.368204 -9.422282 -1.6129004 5.6279054 -21.720114 12.106115 12.502462 -6.4185953 9.199904 9.243878 -5.35342 -7.2232914 8.443275 15.059177 -0.49196696 6.401899 0.9452838 18.135637 5.7080264 -9.377447 2.0669045 3.0168695 6.0321484 18.354828 -16.560154 -8.72616 15.914633 -13.300407 1.9647131 6.5952754 0.43947572 -10.174157 3.9369862 -4.6075287 6.719307 12.123483 12.813994 20.94676 -2.869095 -16.88886 3.354123 -7.1474376 -6.397343 9.382519 -0.25904855 16.552507 11.413467 -7.2667127 6.546412 6.657122 10.834997 2.958224 -0.8479269 -2.8766506 0.19007939 16.80819 8.475394 -11.232236 -10.037853 -3.3915396 1.549314 -8.654853 0.8357353 7.212795 2.7939582 -0.7135206 -3.7594557 5.2801566 6.9147754 5.8575106 13.098337 -1.2624097 1.5493183 -0.41177246 5.866396 2.7123532 6.4932566 6.2261734 2.0509233 -5.7256384 -0.15181851 5.433853 8.26419 3.4444232 -8.097283 -0.916895 -0.25093037 0.4759592 3.4974518 -2.6134968 -0.38830855 0.91144156 -11.222494 -0.104785085 0.8442223 -6.5161195 -1.8310276 10.095296 -6.281918 -3.9681966 5.5170135 -5.2131767 8.3416605 -16.895027 -1.9732795 -8.759966 1.5114238 -2.9429412 7.7054033 0.9250267 2.350501 -3.0290716 -2.6223886 -1.0419123 0.68227684 14.7758255 -0.011840284 -10.235306 -3.0034904 -2.9010508 -4.145618 1.174573 -2.7731926 6.0729976 3.9543629 1.7289516 -4.8807125 -4.559375 6.7269993 7.43424 0.30886245 -3.753135 4.643578 4.8457794 0.76863927 6.6573043 -13.070603 -9.463541 -3.0618863 -1.9108222 -8.181199 0.22521907 -3.3988445 4.805893 -2.0121353 5.345494 -4.0488977 9.378661 -4.0318227 -5.6202445 -1.6318318 1.9101021 2.8204768 6.444714 17.347483 -3.9260201 -6.19421 8.076104 -1.8677282 -4.6963 -0.9403504 -1.5989462 -3.4632878 11.126469 -0.09734944 -1.5544344 -3.0101259 11.378196 7.433732 7.8130894 -0.7809236 11.895655 -0.35743853 5.5245876 -10.151624 4.452122 -1.7638327 7.5295587 5.969623	(9Z)-18-hydroxyoctadec-9-enoic acid 18-O-beta-D-glucoside is a beta-D-glucoside resulting from the formal condensation of beta-D-glucoyranose with the alcoholic hydroxy group of 18-hydroxyocctadec-9-enoic acid. It derives from a 18-hydroxyoleic acid. It is a conjugate acid of a (9Z)-18-hydroxyoctadec-9-enoate 18-O-beta-D-glucoside.
72551521	-0.7945885 5.6043715 -0.46428987 -5.0142975 -2.4468527 -10.926265 -3.5185084 2.4345827 -2.8879008 1.7172825 9.453134 -8.203854 3.580948 3.8729336 3.3837304 -0.2344794 2.3299377 0.53551257 -11.807162 6.0012283 -4.474643 -6.6114697 0.90144396 -8.115619 -2.0839295 -0.57975376 3.2229614 8.109486 -3.7347608 -4.846492 -0.98286253 -3.08959 1.6980739 4.870558 3.628958 5.4544873 1.211195 3.9520774 1.2720516 3.9590511 -3.623502 1.9257724 -0.95012915 -4.69567 -2.4018087 0.17657097 3.7431529 -0.98280436 -1.6699742 5.5789466 7.2081957 2.4970732 -0.59282845 2.9972649 1.6613147 1.0474827 -3.6430376 0.9876275 0.22192797 -1.5830312 -2.519288 -3.0771627 0.58672166 4.536795 -3.3944628 2.3230534 3.5183477 1.3004991 1.1802335 0.9031604 4.841238 3.132245 -4.1252675 0.92221403 -4.202409 -4.2268295 -7.915881 5.822824 4.615029 7.6273723 -2.2337482 -4.598092 -1.0537609 2.061298 1.8129278 -4.5854173 -3.9873106 0.9015203 7.604357 -1.6745597 -0.4450313 -5.0187807 0.8917807 3.8573694 0.3117926 1.4615421 2.3622067 -2.0023978 -7.2214384 0.061967105 3.7190394 -3.3047714 -6.2460027 -3.836276 0.8987102 -0.19965595 -3.6476972 -1.834402 0.5918953 -0.048093002 -2.098512 -4.2527175 -4.6437664 -1.4381078 4.42824 -2.0378857 -0.06337839 3.7725136 1.9909409 5.6401463 2.916716 -0.44729787 -3.715091 -3.490863 4.7388406 -5.924558 6.735276 8.389412 -4.218269 0.911055 2.882163 0.9550166 -8.412183 1.1052212 7.9395847 3.0576513 -2.159109 -3.608342 8.8834 3.7563646 -1.8033376 0.42142847 -0.84978276 3.7911062 10.527932 -11.131548 -3.1810997 2.865756 -2.2754173 0.8480787 3.8696654 -2.4675438 -9.896967 2.6382067 0.72154284 3.0486188 5.749097 2.528614 3.5056822 -4.8665695 -5.5084023 1.5497338 0.8954566 -3.9885485 4.421004 -3.4286761 11.469647 5.3359265 -3.5282824 -2.0683107 -0.8853652 5.287486 4.532163 0.77026236 -0.53197396 -0.23168844 8.761181 3.553265 -5.6873374 -2.491591 4.313655 -4.455965 -10.86161 -0.39556804 3.2935464 0.27870613 -6.0714064 0.54577637 0.5349102 1.8835747 6.5085263 4.173423 4.3562555 -1.8949641 -2.4271154 1.7526213 7.441651 -0.30420244 0.20470464 -1.6346079 -2.0603101 -2.614845 2.6403575 3.465153 -0.38471663 -2.2203906 2.0251884 -1.8904442 6.407063 1.8905547 0.6479903 2.624414 1.5742065 -0.98622763 4.6402435 0.7303482 -4.1582303 -0.64462525 3.9663494 -2.271487 0.332595 0.38571644 -6.7452674 2.5491476 -7.8783355 0.9002562 -0.3022542 3.1171148 -1.9634981 0.5770763 4.635205 8.404533 -1.5508901 -2.0556898 -1.5274222 -1.6362308 -0.28731886 -0.78577876 -4.3686123 -3.3526495 -0.4675106 -1.4816076 -1.5115261 -0.22410525 2.6785767 -2.2709293 -1.9585915 -0.9302824 -3.8176553 1.9855617 4.576902 5.4443126 -1.1924928 2.6689298 -2.9128563 -0.9568014 3.8470044 -4.3551273 0.6926195 -1.5133336 0.88295287 -6.5203037 -3.5088475 -0.7078366 -4.404562 1.6266084 4.398567 0.5812191 2.9184303 -1.4730912 1.4156516 -2.2116628 0.23662001 7.873372 5.7992773 1.6422595 0.70962995 1.3557562 0.45014885 -0.97591484 -7.3064976 -1.2466536 -1.223011 4.0471954 5.265427 -2.1673546 2.8067193 -0.8031775 4.333805 2.4110746 4.187014 -1.5612398 4.961506 -3.653678 -0.27490345 -5.9115376 0.88966763 -2.0544863 5.3605695 3.517803	(2S,3R)-cis-caftaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of cis-caffeic acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It is a cinnamate ester, a dicarboxylic acid, a tetraric acid derivative and a member of catechols. It derives from a meso-tartaric acid and a cis-caffeic acid.
86289908	3.0512455 11.270856 -5.0845847 -3.7215912 -10.208784 -19.756771 -13.893782 -1.1728885 11.31027 17.477228 5.916416 -6.3317327 -6.5615373 28.040653 11.337328 1.4876223 16.210745 -8.579009 -36.40479 20.466003 -13.320226 -30.484463 -20.520288 -2.1536684 -17.524778 3.6430054 -0.4722328 26.97288 0.6868655 -14.828966 8.009922 -7.6317534 -0.66154075 17.64323 28.047073 -0.41166145 -6.6454496 16.809427 -9.930839 -4.9640512 -12.179357 16.22657 13.006139 -5.416193 0.9447923 -17.43884 3.3347602 -2.7043269 -0.03879609 25.642738 16.98 -16.802973 19.47319 -1.7057058 17.374323 7.135404 -8.715959 11.171229 -10.383661 -1.5704076 13.859631 -13.934603 -6.098244 27.335384 -8.629244 -6.627677 8.619914 17.077219 4.919439 -10.797114 -7.0083456 6.1532226 -22.68481 2.8133488 5.019169 -9.349757 -21.698977 23.534245 7.23848 15.455881 -18.12719 -2.9556952 5.0715675 12.244213 7.3457456 -15.143408 12.491317 -11.426993 27.59122 -10.702606 -2.0756297 5.3007417 0.26564944 5.2120514 -9.285889 7.3757176 6.0258193 4.556289 -0.21602772 -11.284239 9.416379 -16.940275 -21.395597 -1.3195323 21.05985 8.458887 -2.452484 -16.832184 -7.738414 13.095032 -14.002388 3.2125444 -1.0246341 -1.7763839 24.402119 -12.081699 0.22022802 3.8303852 18.036087 9.532733 10.629046 4.644666 -13.404258 -4.403871 19.565228 -37.174995 31.103512 8.914446 -17.609112 17.759472 11.241699 9.069101 -29.047953 24.172321 31.460178 7.3044963 9.251571 3.5245254 18.796835 26.869139 -6.713209 -3.5089498 -7.8032923 5.666283 21.493576 -14.560244 -10.07405 20.112858 -20.582539 0.32521543 3.4406328 0.32333744 -24.979431 8.168912 1.2398771 0.3437446 24.963894 15.018141 18.248867 -12.161508 -25.81451 -0.05474058 -15.206264 -5.4906373 2.1461096 -4.028997 32.61933 17.72924 -27.827082 -7.18528 10.402864 17.878956 7.5227976 3.2518182 -6.5692577 -5.0621557 12.49109 22.541752 -1.3989816 2.1932914 -9.03883 7.9135103 -15.769177 -2.8902214 5.6606426 -8.4204645 -11.68368 1.6195033 8.130719 3.3471694 9.421857 8.025131 2.0928822 4.5868497 6.026272 2.046401 9.154845 -2.9066765 5.944035 11.489722 3.5566542 -8.374909 9.0372 26.588789 9.147273 4.300981 5.5960937 -7.074126 5.13907 12.520619 3.7891426 -3.4755576 -9.167893 -12.087895 -6.2082047 10.682026 1.437511 2.1027873 -1.4451071 -9.989235 2.6581688 -13.902815 -4.063678 10.213139 -11.713439 -16.59604 -11.759718 3.4430256 4.927009 5.232361 7.0338907 6.500384 11.949675 -6.3527384 2.061932 2.6675813 11.058607 -0.6360563 -15.120958 -17.26303 -8.881717 -3.9071672 -7.6190705 0.3253667 3.5231729 -4.1944656 2.7043896 -5.441659 -10.523583 -19.21986 6.676918 7.272587 -4.453487 8.905844 7.315864 12.988949 7.4804997 -16.589165 -2.2133021 6.0036697 -17.222717 -0.85324794 -11.072934 -5.009354 -6.5342107 -6.409021 4.7421894 -0.7902136 8.81779 2.7067473 3.7555525 -7.8484364 -2.8426638 2.291671 19.12809 -1.822184 4.206628 -0.20040026 6.2065825 3.0283923 -16.533613 -5.60679 -0.8501328 16.502731 10.52765 -19.015894 -17.626705 -2.4227908 15.2150345 6.132402 0.42532024 -11.250984 33.554214 -5.101462 -4.535066 -31.191387 2.6284091 -7.9208117 -1.059478 14.90324	Eprinomectin component B1a is an avermectin analogue that is avermectin A1a in which the methoxy group attached to the tetrahydrobenzofuranyl moiety is replaced by a hydroxy group and in which the hydroxy group at position 4 of the terminal 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hyxopoyranosyl group is replaced by an acetamido group. It is an avermectin analogue, a semisynthetic derivative, a member of acetamides, an organic heteropentacyclic compound, a spiroketal and a disaccharide derivative.
759856	-2.6623116 4.2482114 -2.390928 -2.721096 -0.033859525 -4.986179 -5.6328287 3.0540915 -3.0500636 1.161052 2.9243605 -4.4753995 0.8764578 4.1188693 2.3417568 -1.8063335 0.22409087 0.3188997 -6.38124 3.7400045 -4.821887 -0.5227917 -1.5635741 -4.479945 -0.95341617 -0.98426414 -1.3696142 4.4700356 -1.5979462 -5.2386246 -0.35785365 -1.5419567 1.7709224 2.2008483 0.968429 3.0557249 3.1792552 1.0678105 0.34020656 0.721165 -3.4316761 2.1379986 2.216768 -1.6888367 -3.7888157 -1.0115936 4.9726005 -2.0508947 -0.9326429 0.8111218 5.5582986 -0.10770808 1.8561809 1.8219568 -1.4788237 -0.7077512 -1.3134252 -3.7128096 -3.3988576 -1.039698 -0.5392133 -1.875761 1.3428395 3.0932074 -2.277416 2.6317477 -0.57945925 -0.3609585 -0.72579247 1.8099457 -0.65234196 3.6952078 -2.5926633 -0.68046147 -2.5324678 0.1523507 -3.308169 3.2725832 3.138036 5.4945903 1.4662592 -1.357998 2.1934488 1.8200183 -1.4720808 -2.162752 2.3645601 -1.0309836 5.5441995 -1.4348142 -2.4083958 -4.9264812 0.3536077 1.3116076 -0.12355141 1.793598 -1.0752473 0.13984752 -5.64754 -0.580346 -1.8872814 -1.6337419 -2.8442764 -2.1429076 1.8085308 -0.6085524 -0.07303545 -2.3558562 -0.8018075 1.9040852 -0.3323003 -4.5529475 -3.8502614 -2.2547712 3.443678 -2.4203591 3.4698682 2.5445218 1.7662464 3.9265947 0.49350655 -1.1186067 -4.4367547 0.07861002 4.517035 -4.1120367 4.8100796 4.7198086 1.8198793 -0.22937155 3.9768639 1.1534275 -6.544504 1.907818 4.5192995 2.344593 -1.7595571 -3.7488575 3.4737377 3.1665525 -0.6696659 0.46085858 0.4990652 2.4634497 7.618518 -6.5755234 -1.2465607 2.2146993 -4.592205 1.3606092 6.0843945 -4.2203174 -8.733301 1.2730521 -0.06840342 -0.22957766 2.7733736 0.55732703 1.4103111 -5.4584017 -0.62784624 -0.915786 -3.8807778 -2.1798701 1.2074559 -4.370375 9.121994 2.3107173 -2.229783 -1.9760894 -1.3620535 -2.4836488 5.6037097 -0.3641433 2.901614 -3.3520813 3.0020578 0.28148764 -3.6661866 -1.1121434 5.2974935 -0.8635662 -2.9181385 -0.682475 4.2928333 0.19376913 -5.59176 2.6020548 -2.0038025 0.2807644 7.313552 -1.0609835 -0.122020826 -2.7743917 -2.931176 -2.3337994 1.9350551 -0.7075348 0.018446695 -0.9120584 1.2690306 -5.1131163 1.1625584 2.6537876 -0.5851699 1.7450594 2.8240657 -2.568218 5.533086 3.1785934 1.5247262 3.9803913 1.0422012 3.4087687 3.5980384 1.3418043 -2.5942974 2.6190677 0.2870441 -1.4782724 2.2197883 -6.3069053 -5.31508 -2.437359 -6.4612017 0.7788183 2.9068441 -1.121575 -0.3163741 -1.7785661 0.8530458 6.799168 0.47927812 -1.3493655 -0.0372317 0.30962086 -1.6926457 0.8274277 0.73627806 -0.49209318 -0.054085787 -3.4959514 -3.4076884 0.40849236 -0.058293574 -2.3862438 2.609516 0.09231689 -5.056511 0.30595708 3.3813105 4.802159 3.9301448 -1.1921983 -2.892176 1.2655765 2.781918 -3.74969 -0.06768031 -3.635326 -1.6888758 -1.0194608 -4.154958 2.111922 -4.0916567 -1.3658874 -1.3337879 0.72659016 0.81859815 2.1523623 0.8838479 -0.75176126 1.4803623 5.7286096 7.9005656 -4.194664 2.4970617 2.5279906 -2.021028 -0.9113969 -3.6487007 -4.0800653 -2.8355992 4.922465 3.5215464 -2.376094 1.7883325 -1.0656896 1.3049446 -0.9425236 3.2968857 0.9766392 4.148967 -3.777896 0.4368628 -3.8605227 0.3441003 0.5204196 0.7067057 2.312317	1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid is ethylbenzene in which the pro-R alpha-hydrogen is substituted by the nitrogen at the 1 position of 1H-imidazole-5-carboxylic acid. Its ethyl ester, etomidate, is used as an intravenous anaesthetic.
71728462	8.118515 19.411299 6.756697 -8.132625 3.9032795 -25.973257 -4.2482657 15.477364 5.615319 14.188985 18.3966 -12.66134 -0.929968 6.116152 5.948526 -11.968845 4.7863665 -2.1887276 -30.058395 12.028966 -21.137772 -19.208326 -19.601622 -16.613396 -17.755075 6.55206 6.16847 18.398342 -8.509644 -16.04161 -2.9018004 -3.3129606 2.8730297 15.465025 19.358936 8.222896 4.5091157 17.467667 1.3759657 6.531347 -13.444271 1.2353153 -3.4904025 -8.208733 -15.893387 1.9061785 7.982905 -1.0482832 -4.9030504 6.019125 24.087101 -2.6188755 13.353856 11.157102 19.319635 -4.219926 2.7648025 -2.4614122 -9.396486 -11.987964 6.681449 -9.940226 8.371147 11.804981 -5.146 1.2349157 9.090748 1.6448646 6.1883783 1.0158693 2.3198023 9.245533 -21.8636 5.615871 -3.8112729 0.9530986 -21.03474 6.0791507 5.8489723 6.1234884 -9.35638 -12.46395 -2.6625 6.9678407 3.8103008 -3.6517239 10.576201 8.696799 13.81215 -6.762682 -4.7479916 -0.6462515 5.467585 5.0219355 -9.389423 0.43698397 16.593622 -2.9712584 3.8236423 1.8781787 11.000703 6.893533 -10.607504 -2.5502272 -3.237655 -3.8502278 -0.14790606 -3.8399985 7.5392427 21.346106 -17.533607 -5.3725953 -12.307943 -2.623028 15.891038 0.025461428 -2.2528133 0.5257635 14.091372 12.750043 18.69305 -4.592804 -22.816309 -1.1277103 11.087158 -23.067015 29.500862 15.867069 -2.0480826 20.034004 12.072351 0.6351524 -18.992369 19.414835 24.14991 2.7182837 7.6443157 -0.99351275 27.603277 15.791403 0.5057048 -6.400915 3.2333179 17.765623 26.96436 -23.945984 -3.9120753 25.740355 -20.023857 2.1285203 13.085247 1.8592365 -22.44331 0.8452064 -3.1257617 3.8278766 18.010683 19.279186 21.874853 -10.852348 -15.078399 3.6569097 -18.735914 -11.741483 8.662336 -13.970956 27.31169 12.716702 -20.34843 -1.416082 6.4481936 12.94471 11.061614 -6.147393 1.2448409 -7.8220067 23.146782 11.317975 2.9605374 -6.299746 2.6059048 -0.9400575 -8.76723 -3.0144727 9.870651 -0.62892574 -5.307874 -2.2813036 3.0532339 -1.1247959 15.665074 13.278436 3.9769182 -2.844376 -8.362493 4.7198124 5.0262246 -4.5183797 -3.2200487 -1.8578979 -10.146711 -10.353631 10.690627 19.270836 1.3804016 3.6376798 4.854574 -2.7000775 14.58216 14.029081 1.9650811 2.7174184 -0.03131403 3.8407233 1.3056496 10.36261 -4.6200247 6.130041 12.853185 1.6227132 -1.3770733 -7.017854 -10.593227 7.368345 -16.153664 -9.736647 -2.6504993 0.7147362 0.65260917 -1.7447665 -1.7367003 14.294945 -6.5833225 -7.0791135 2.5929332 1.5268538 16.975819 -6.7229567 -2.807394 -5.1749067 8.903173 1.1012311 -2.1841297 -7.924507 12.399479 -2.1142435 2.9682152 -4.7696257 -4.0412707 -1.7289898 14.254628 8.020899 5.6969466 0.29263598 -3.301219 8.5557 5.0897994 -18.72224 -3.2364254 -4.5448203 -0.91776955 -9.636605 -2.6084466 -3.7378979 5.5502434 -2.7633407 5.825963 5.771759 10.316169 -7.126564 -0.47816357 6.8204417 16.478876 1.6535436 21.950256 3.5795143 0.5906585 -12.330235 -0.8645389 4.185891 1.1256896 -5.271839 -9.377767 -0.31306118 12.755436 -9.34873 -0.39900014 -6.9652596 7.0342712 -4.7464237 19.642788 0.8152083 14.213172 -6.693678 3.262743 -17.481226 -3.7288196 9.579439 7.820616 7.5697336	3-methylfumaryl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-methylfumaroyl-CoA. It is a conjugate base of a 3-methylfumaryl-CoA.
25246117	2.2624466 2.835749 1.6156021 -3.3023667 -3.7527385 -6.2992053 -1.79645 2.1368313 -2.900878 3.7743704 5.1357956 -2.954112 3.0015273 -2.1250496 0.036272377 -3.403574 2.0217588 -0.06975776 -4.703486 2.6847613 -2.346115 -4.926487 -1.5357157 -6.4539194 -2.9023354 1.5011567 4.0452995 5.837974 -2.653346 -5.0738926 -3.7852373 -3.213582 0.56624585 3.3197591 4.12969 3.9228256 0.97230685 3.9387753 1.6835492 6.5526404 -1.7166669 -0.44634575 0.4217047 -0.71733826 -2.4254794 2.8432486 0.22005424 -1.516053 -3.3863425 -0.34662235 5.8499765 1.0533456 1.3647599 3.8039613 2.0445013 0.87309057 -0.42924702 -0.20042454 0.16787347 -0.9073723 1.2769605 -1.8770661 -0.25538912 2.072433 -2.5474155 2.482335 2.47088 1.3817285 2.9245903 -2.2351017 4.808616 3.4563515 -5.238325 -1.6103536 -3.771069 -2.4430656 -5.5296526 0.78139496 2.0839968 3.3524847 -2.8570642 -4.3593245 -1.4619 2.7310414 2.6562154 -2.6095333 -4.524579 2.1889858 0.8306256 0.32842657 -0.62314826 1.2542583 1.2789096 3.1341517 -2.2259953 -0.06537226 1.3951705 -3.246683 -3.1567762 -0.40188605 3.4582505 -1.8828032 -3.3144584 -3.0391152 -2.5752969 -0.10967216 -1.8533106 -1.6433151 1.2353442 2.1588514 -0.4053739 -0.9990571 -5.389489 -2.0437968 1.5185202 0.04411231 0.030060142 2.8686717 1.1595687 3.5710475 3.911363 -2.7615511 0.66773134 -2.7215528 0.93708974 -4.118177 4.661919 4.6368113 -1.8864247 1.377758 2.3066678 -2.0706367 -5.018015 2.4144063 3.0858684 0.7355416 0.6089989 -1.7127377 7.912688 1.8234355 0.6857982 0.25066686 -0.6601624 4.2324357 4.5029397 -7.7681594 -1.9937147 3.2776554 0.8356325 0.11381872 -0.92604715 -0.55268484 -3.61309 -0.57791865 1.7840319 0.22958797 2.6040988 2.0119433 3.8177867 -1.5496618 -6.360932 2.9897516 1.3829353 -2.669593 1.7193491 -4.0307145 4.2177105 4.624366 -3.7580307 0.8017396 -1.025054 3.7803426 1.7978854 1.7459325 0.09092809 0.00953966 5.049785 3.3022408 -0.05623032 -3.0321295 4.239182 -2.4802477 -5.52236 -0.15353614 1.281439 -0.31356516 -5.9355335 0.9992076 -0.06131623 1.7963285 4.5777454 4.7061505 2.5087059 -0.43162706 -2.0561256 2.4339643 6.405655 0.21278508 1.5115428 -0.4851807 -4.447724 -0.30003917 1.2457343 3.5639544 -1.7333076 -2.568904 3.1132817 -0.9341586 3.5529354 0.86374867 -0.693388 1.5962265 2.5190048 -2.182857 5.247774 -2.110069 -2.9304075 -4.3695784 2.7752712 0.9524344 0.39496195 4.767363 -4.779168 3.3780375 -4.9895105 2.2225378 -0.17300025 2.3907123 -2.118 1.0260255 0.87641966 2.9450424 -2.180573 -1.9395742 0.68997586 -1.4153188 1.8717189 -3.1348271 -3.4144926 -1.8940588 1.0938705 0.17296849 -1.7803891 -0.9306904 1.3169447 -1.6578944 -1.0787368 1.8322556 -3.0430934 0.9283767 4.527204 2.1252067 -1.7138582 1.3051763 -1.0282224 -1.5583163 4.3838797 -1.4129887 0.5602834 -3.5026417 1.6623935 -4.8269176 -0.60925424 -2.2255223 -2.0391562 2.2970088 3.6143963 0.5364331 2.1516528 -2.382359 -1.9336498 0.9738992 4.4040837 5.1752863 -0.320948 1.2624923 0.19487786 0.37521982 -2.3312693 -0.7608152 -4.724588 3.3428774 -0.3037683 -1.4439578 0.48038948 0.19251636 1.5474536 -0.4280656 1.331703 1.2874157 6.1067233 0.25182196 0.054823607 -1.5100558 -0.6215211 -2.1103518 0.70066375 0.5383303 4.6532655 2.642756	5-formyl-2-hydroxyhepta-2,4-dienedioate is dicarboxylate anion of 5-formyl-2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 5-formyl-2-hydroxyhepta-2,4-dienedioic acid.
121596213	1.5280077 3.7398448 -2.2313464 -4.791943 -1.9794738 -3.5020895 -5.9678154 1.6174594 -2.989824 5.6757245 5.5333343 -7.0524487 2.0411398 10.872476 4.4028716 0.58977807 6.2081866 -1.6942978 -8.885753 4.7767096 -5.3647985 -7.730918 -2.9437559 -7.343862 -2.1534019 1.5551395 1.3023272 11.247377 -1.4663737 -3.2033265 0.5517354 -1.8542514 0.27862522 4.6870117 5.1196427 2.5302246 -0.28644145 5.1764855 -1.9275321 0.32083875 -3.2481713 -0.89457047 4.1451697 -3.6450949 0.9041029 -2.8222833 4.612464 -3.4861286 1.2326196 8.616452 6.8792624 -1.6679407 3.9891262 2.1546922 2.3534808 2.53499 -2.6104681 0.7395294 -0.9912404 -0.76639295 -1.5789331 -5.798327 -1.1014276 7.3855505 1.2670758 0.019953765 0.70946884 0.96380323 0.61370885 1.3350286 2.9339132 2.290854 -3.7225695 -0.5159739 -1.289617 -4.0651574 -5.8120604 9.073909 7.3743114 5.109892 -3.3832488 -1.8596354 1.4094911 3.5334508 2.7462077 -4.231483 2.9777355 -3.0853336 13.37298 -3.7354028 0.02545847 -1.2758231 -0.01308997 1.7980832 -0.27634323 2.8980992 0.667679 0.73318094 -3.1259246 0.57292694 4.7232685 -7.3246865 -8.907189 -2.007696 3.117273 1.6910849 -4.135898 -2.568196 0.1097928 2.1089923 -4.483136 -1.1939707 -2.8140726 0.43803978 4.854776 -5.5972023 0.38141748 0.22516625 4.793643 6.7310762 4.3100266 1.9557781 -3.7957802 -2.9518013 5.6839566 -9.4746065 6.311044 5.4620304 -4.1479125 3.9548783 5.5677743 1.128165 -11.165677 1.6165954 9.63248 3.8457787 -0.23182127 0.4334522 9.233553 5.6599555 -6.7346663 -1.2968129 -2.5986862 5.199571 7.1648536 -10.387094 -1.4409796 2.2862208 -7.905847 2.938143 0.9312108 -2.415099 -12.24783 4.595503 0.5300213 -0.11207055 6.2040086 5.47507 2.4165645 -5.341459 -5.18515 1.9409626 -2.5566192 -5.9338346 1.6306968 -1.7385173 6.81749 4.0329785 -2.7579327 -1.242551 -1.492158 4.2781343 3.549949 0.7256968 -0.91287136 -2.1770308 4.940361 5.4773364 -3.5564582 -0.24742013 3.8401935 1.5603917 -6.652138 -1.829025 5.6609607 -2.071337 -6.7242208 2.2757816 1.7237238 4.5337467 4.275841 5.0016036 0.82385075 -1.3128808 -3.815768 -0.17492522 3.9675157 -0.57680184 1.4238154 1.3694438 1.4443451 -5.0995555 4.0577865 3.8917894 -0.8869655 -2.0458322 0.17118347 -2.0274942 3.2746065 4.1179223 -0.40944397 3.9601603 -0.62664807 -2.6674747 1.2747287 1.6742566 -2.6161966 0.38347256 1.7729762 -3.6522195 1.6586622 -1.4828786 -4.1517797 2.2044957 -9.175606 -1.9583098 0.8519061 -0.2906085 -2.099039 -0.37422514 3.1593215 4.8368907 3.7838016 -5.4061756 1.3558236 1.3336244 1.3094184 0.58485514 -0.9062608 -4.445834 -1.1230239 -2.8683648 -1.7222066 -0.74404454 0.6542084 -0.87285286 0.64940536 0.35032877 -2.9391918 0.0061897114 1.5814488 5.9392314 1.3762279 3.3203034 -0.7608614 0.26160872 5.0530825 -6.1250553 0.846275 -1.8589574 -2.1510584 -2.378093 -5.281453 -1.9540069 -6.7469563 0.9660113 1.4864998 -0.88218045 3.424761 2.2809117 -0.9370076 -3.145361 -2.2186894 7.102388 5.9274426 -4.1563478 1.1079671 2.634155 2.7460036 -2.9857814 -10.615206 -3.598722 -3.7367296 3.699969 5.4162993 -5.9902906 -1.8083055 -1.0154281 6.234997 3.2223504 1.1888466 0.35194546 8.541281 -1.3315053 -0.88870305 -9.738546 3.7651925 -1.8906926 0.6827726 4.9033046	1''-hydroxycannabidiol is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 1 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes, produced particularly by CYP1A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.
13314	-3.1756146 5.412045 -4.068834 -1.6296455 0.98360294 -6.958356 -9.21432 1.0035475 -2.1317072 -0.05301322 4.5407104 -5.9310822 -0.4146047 7.0395236 2.2313218 -0.8212282 3.0097394 2.0705998 -10.063651 4.8741765 -4.831092 -2.0767593 0.31167623 -5.1028967 0.15839738 -0.46463466 -2.3920665 6.1139054 -0.74659806 -5.571853 -2.3093925 -2.2860534 5.385655 4.857837 0.9075401 5.1612988 2.5543802 0.31704637 0.061557837 -1.2892952 -2.8411634 0.22424132 2.539803 -5.0626607 -2.3922257 -2.9712195 7.593608 -5.355037 0.06840559 1.4085635 5.455283 -0.47754443 5.764219 2.4522262 -2.0991411 1.5277157 -4.6421685 -4.391028 -6.174301 -0.70324826 -0.08388091 1.3820716 -1.1734508 2.6203246 -2.3057253 1.7959341 0.008468747 3.8239923 -4.221233 4.294333 1.0462894 4.153556 -0.48515958 -1.6388915 -0.8355152 -2.989009 -2.9881635 7.2436123 9.224069 9.078949 3.8130617 -3.7077565 0.94057703 1.634511 -2.0615222 -0.64180976 2.331255 -1.1695222 8.981001 -3.4911413 -2.020594 -6.9390454 0.19209547 1.4120164 -0.41315663 3.8014746 -2.1915398 1.4769471 -6.60818 0.46030325 -1.0597922 -4.3925543 -6.8092747 -1.5201113 4.8828926 1.3309371 0.5669967 -2.393953 -0.7008145 3.3521574 -1.53796 -5.4255424 -4.28023 -5.1901107 6.8116775 -3.9026241 3.0382152 2.6113381 1.0357621 5.1194954 1.8613777 -4.732061 -5.5927863 -0.73595214 7.5538874 -5.379317 6.558022 4.407495 0.25557625 1.9093721 4.1334696 -1.4841957 -8.7720785 3.8561988 9.476336 4.6189666 -0.4498907 -3.8230171 1.4649374 5.894481 -1.4676142 0.02313887 0.38124788 1.7512307 9.426372 -6.408785 -4.468201 4.0830536 -6.3714833 0.17836685 9.925683 -5.8950357 -11.684007 1.2211577 -0.8645876 -2.1445615 5.6385593 -0.3408277 -0.94796836 -7.3083425 0.04541623 -0.42388842 -8.281 -1.4167801 3.703558 -4.696415 13.875153 4.3576293 -3.7671013 -3.7758589 -1.7126867 -1.1397088 9.194002 -1.9786639 4.55494 -5.236285 3.651838 -0.96868765 -4.977881 3.2075238 6.0297 0.34427112 -5.539657 -4.7170076 4.9902463 -1.0679888 -8.214407 5.8751507 -2.7824695 -0.90834177 10.099974 -1.0849932 -0.227743 -1.7331012 -5.065442 -2.142496 3.4186997 -3.2351825 -1.2652158 -0.35801375 4.8949475 -10.955282 1.9390401 1.5586145 1.4871386 3.1780512 -0.07377945 -4.736698 5.463976 0.59146065 -1.4308445 9.45231 4.169883 3.9997609 5.5188923 1.9586589 -1.8770483 1.3192861 -3.929889 -2.347319 5.1125484 -12.534664 -5.2241387 -3.6362507 -6.5873284 -0.4832055 6.3247595 -8.011435 3.0647411 -4.7690716 4.0448017 8.850918 5.257992 -1.6737046 -1.7351398 0.28265232 -0.24998924 1.0477802 -0.60813475 0.84190035 -0.9352355 -8.998933 -5.478859 3.277769 -2.0369148 -3.48406 6.31616 1.1476505 -5.9581356 -0.040676743 3.892747 7.391802 3.668363 -3.1010356 -4.4307218 -1.0794939 5.0357313 -2.579354 0.74461716 -7.5774803 -0.61317736 -2.2590756 -6.6560116 4.485081 -7.3999376 -2.509611 -1.934408 1.7186947 1.2640432 4.925084 3.0269225 -3.8807993 0.8697665 10.110062 11.461837 -4.8566422 2.8922534 5.903098 -3.2777743 -2.290627 -9.02955 -6.7238593 -4.203177 7.348052 2.3749843 -1.2704637 2.976157 -0.9255677 4.284492 -1.0540122 0.78317165 2.5572312 6.7551866 -5.0908933 4.786737 -3.622187 2.9763498 3.7439935 0.67612064 3.364714	Lormetazepam is a 1,4-benzodiazepinone compound having a methyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-chlorophenyl group at the 5-position and a chloro substituent at the 7-position. It has a role as a sedative. It is a 1,4-benzodiazepinone and an organochlorine compound.
54708751	-1.5431952 5.3148413 -0.8843466 -7.933096 -2.8784747 -9.899975 -8.6509495 5.9680314 -7.0769873 6.3050246 10.911353 -8.003827 4.814342 7.214423 6.5428925 -6.138195 7.518894 0.12214236 -15.989034 6.1134205 -11.016934 -7.685894 -0.56935334 -12.0075445 -2.0611718 -1.4627028 2.5321405 13.685482 -6.273849 -10.238428 -2.8091085 -5.7696247 3.6959925 9.831193 2.5142348 9.272288 4.950023 6.2953873 1.0247983 4.5641875 -4.9588203 1.1117471 3.2671046 -9.559357 -5.1752944 -4.548562 11.73882 -4.811965 -1.9814634 10.079124 13.238024 2.15661 6.6404934 5.150932 0.59377825 1.6448476 -1.6893396 -6.139109 -5.545534 -2.4528086 0.29289746 -4.7158313 2.3261974 7.367691 -1.9888917 3.657408 3.4749446 1.955014 0.7462268 3.774102 -0.36655122 8.018386 -8.139224 3.747954 -4.1621523 -1.2569268 -7.9973097 9.193167 7.0644116 11.5164995 -2.913199 -4.0593305 1.793347 5.283611 1.5401851 -5.2998157 3.5905743 -1.807953 14.766839 -3.1052153 -1.5013819 -7.4410195 0.37398747 5.098958 1.7450545 4.512194 2.3488033 1.788555 -8.5107765 1.1354457 -0.83844197 -3.3337424 -7.216962 -4.9464436 3.7879148 0.13030772 -1.2807345 -5.2410307 2.0582511 6.153896 -8.143312 -9.145532 -10.48963 -2.5911608 5.124317 -3.4229202 3.612423 2.8667183 2.703408 10.065487 3.5335734 -2.117973 -6.574812 -3.2765625 11.191962 -14.234051 10.956706 12.060916 -0.21075803 5.891823 12.579041 0.11532613 -13.327734 6.3071156 10.456093 3.2287064 -5.9610023 -4.375228 8.016868 7.053217 -5.8498154 -3.6508384 -0.4501217 9.118366 18.58211 -16.32202 -3.2306688 4.667414 -11.529731 2.3313866 11.43806 -8.86451 -19.725182 6.504892 -3.6731849 -0.21385421 5.9452834 3.9414628 4.704692 -12.011205 -6.4190373 0.01704967 -7.681009 -8.650821 8.099773 -5.3270187 18.47715 10.139112 -8.95256 -4.8605323 -0.78679144 4.624557 6.756123 0.0935893 3.5254004 -6.879898 12.416021 5.078494 -12.611191 -4.272212 13.688221 -2.6101806 -8.900891 2.0867803 7.0640893 1.7458737 -12.087352 7.248191 -1.3940382 4.2223616 10.450248 2.0247183 -0.6830627 -4.7543 -4.411383 -2.176996 6.5692487 0.5623417 0.24031201 -0.6191071 -0.896049 -13.488963 4.5262547 7.406348 -3.1449435 0.09623079 2.0274632 -3.4292688 8.604971 5.29893 0.0995641 9.665183 2.4607081 1.2244936 6.827025 3.685679 -9.250961 6.303894 1.9684458 -2.2751117 4.8239136 -8.898707 -9.868052 -2.1187983 -16.073586 1.1287873 8.271995 -1.3257601 -0.6709733 -2.4466655 4.9550443 14.761978 0.79748225 -6.173572 -1.535289 1.3212314 0.49502653 1.1745043 0.34135666 -3.1028874 2.2071142 -4.532499 -3.5287454 -2.3339577 0.9587829 -3.318721 4.8362627 -2.9947438 -11.735576 2.9080913 5.541162 12.256846 7.852772 -0.32912007 -7.292932 -0.66871023 7.925213 -6.245761 1.2697003 -7.83939 -0.92789453 -4.5667977 -8.000249 2.5799499 -7.470409 -1.2204146 -0.45411807 1.8104013 6.5375667 4.3317747 2.8585925 -4.8201327 2.2830968 11.588117 16.801731 -7.9657893 2.171298 8.024031 1.3985264 -1.765974 -15.252546 -7.4599752 -9.844091 11.309446 11.791671 -2.2460012 2.6216264 -0.67963994 10.2953825 1.4535395 9.424305 2.3647618 13.083446 -6.639789 2.063727 -11.524859 3.7791002 3.3215926 1.0193918 5.9289527	U100313 is a pyranone that is 4-hydroxy-3-methyl-2H-pyran-2-one in which two of the hydrogens of the methyl group are replaced by a cycloprop-2-en-1-yl group and a 3-{[N-(tert-butoxycarbonyl)-beta-alanyl]amino}phenyl group (S-configuration) and in which the hydrogen at position 6 is replaced by a 1-phenylbutan-2-yl group (R-configuration). It has a role as a HIV protease inhibitor. It is a member of cyclopropenes, a carbamate ester, an anilide, a monocarboxylic acid amide and a member of 2-pyranones.
5354590	1.3952644 5.488499 1.0852524 -7.853556 2.2360227 -5.286261 -5.3934264 5.736974 -8.068014 4.456856 6.47002 -6.1902995 3.3063562 -1.9209377 0.49881142 -5.0292554 0.9360982 5.4277725 -9.41229 0.8508246 -5.004443 -2.7604733 0.63195336 -12.3457 -1.0885649 5.494166 0.8919215 8.979141 -5.380712 -7.332198 -0.5007565 -5.0012574 -0.16625406 5.201589 5.5556865 7.01167 -1.8181143 11.639031 -1.4799474 6.332129 -2.4028053 -6.543224 0.98154306 -2.8254852 -9.492085 -0.27991945 0.8118206 1.1283579 -2.3465137 5.6307144 8.680514 3.9197335 6.5936193 5.36261 1.5130543 -7.115771 0.21877143 -2.3855536 -1.356383 -2.752198 -0.08556748 -7.321395 0.6046034 10.189937 4.565398 2.6471558 -1.0737427 -1.5194058 2.3022695 -2.1888144 0.2643097 0.07830827 -5.384076 4.855917 -2.684074 0.962314 -1.7597151 6.094039 2.9103835 3.4688091 -4.6504917 -2.0772638 0.85606676 7.0410757 0.20214608 -1.0585754 2.3962202 -0.011854678 11.876847 -5.6264167 1.9159852 2.6738098 5.1309776 0.5787263 1.08139 -0.52084345 0.53013897 -0.120695524 0.5358261 5.594541 2.1004105 2.9305646 -5.450361 -1.3427752 -5.969234 4.8579116 1.1466415 -1.8230042 4.153455 7.7920175 -5.505218 2.0261264 -9.318488 -2.6095774 1.496176 -1.7771475 -0.30084848 4.939177 4.2309074 10.025516 9.694349 1.2987305 -3.9522736 -0.55253965 8.038457 -15.033897 7.0228343 11.219806 0.68848425 6.071703 11.9281 -6.1547837 -5.4909334 4.179989 6.79907 -1.9881984 1.1658648 -1.0976343 10.2279415 2.0091467 -5.0024786 1.1431751 1.2146887 5.2530723 11.988841 -14.94248 -4.6566563 8.642644 -9.45582 1.11282 5.6166143 -3.8264635 -10.039669 3.6769226 -4.387226 1.554705 4.071761 6.88491 12.585257 -4.697284 -9.318052 1.885762 -6.3132567 -6.531518 8.453462 -0.09772155 7.2284145 9.640921 -5.3292127 3.8435557 2.1554277 5.1959505 0.9623529 1.4078593 0.44632304 -2.4576702 12.073766 3.3456454 -13.113199 -9.874038 5.200703 1.6004068 -5.1302366 1.9631687 7.7026935 4.9390073 -5.423258 1.3775818 2.070227 7.358244 4.48095 8.720733 -2.6099892 -2.7490075 -2.157173 0.4794553 3.1152391 6.0197253 4.5100884 1.1244348 -4.238585 -4.7376924 3.4424393 3.0425305 0.884466 -5.998842 1.5813727 -1.1154159 2.8456419 1.289507 -4.0875454 3.7512548 5.3229613 -7.0298705 3.7372146 -1.8310844 -7.0335593 -1.6741533 6.330479 -4.2218776 -1.2480605 3.6244786 -7.447699 2.2653058 -17.123074 3.919069 -1.463615 -0.9479795 -4.9971504 4.629028 0.5045859 4.577005 -3.2568357 -4.9437275 -0.3690588 0.7057102 7.1699877 -0.5438486 -2.9644568 -1.213828 -1.2614928 -3.6713116 1.2919245 -2.1369944 0.9904461 2.3221474 3.1066008 -2.5307722 -5.6606836 9.311019 6.209116 2.0096416 1.0775375 0.7675854 -0.54134566 -3.0350897 8.277318 -6.202813 -5.6854954 -6.839807 0.6462649 -5.5441265 -3.9661632 -1.7639723 1.6801962 -0.5184575 0.13210368 -3.8608074 7.0409317 -1.0243239 -3.6440303 -3.8975194 2.1784604 5.318663 2.8408422 6.8874674 -2.0577362 0.53275824 6.5300922 -3.9315827 -8.323183 -2.0304182 -4.09697 1.1604962 8.191867 3.9852803 3.508047 -2.1540258 7.22791 4.7255297 7.703226 2.1499658 6.400603 -0.6223713 3.894875 -5.9348526 5.639054 0.69267374 2.5982776 5.1937284	Oleylanilide is the fatty amide resulting from the formal condensation of oleic acid and aniline. It is an anilide and a fatty amide. It derives from an oleic acid.
45266783	-6.2696185 10.187246 4.8324084 -6.9404006 -0.20643671 -26.325504 2.912243 0.8042733 9.864479 8.738128 2.173871 -10.13277 -12.467528 6.795253 4.925261 -2.993687 7.234273 -11.932488 -33.478485 16.773272 -15.549031 -26.638096 -14.69381 -11.252735 -13.2691 6.4634933 6.524466 12.46046 -1.8946942 -12.859776 4.4420075 -6.441606 -0.11779016 15.121971 23.529966 4.2025337 -8.39458 17.91435 -2.9709451 6.5583577 -13.899286 3.4525578 -2.6284814 -0.8138799 -9.388809 -2.5048134 -1.1739105 8.881535 -1.3163574 30.132248 11.253551 -1.4261224 14.3566065 3.07845 21.686182 0.19202814 -1.8017256 15.632019 -4.7985315 -4.0911765 3.391316 -12.430392 7.695607 11.13501 -7.8878307 0.83442646 10.436951 4.675097 0.06981802 -8.520626 0.61467636 7.4012346 -20.752218 7.226287 -3.9987097 -8.944154 -24.265844 14.645032 2.9332087 7.758861 -21.990408 -10.304755 -7.0929976 5.5756454 10.700313 -7.4284463 10.35009 5.4739137 18.836552 -3.5604904 -4.47245 0.75676566 0.6445917 6.869442 -3.812819 -0.5556345 8.160834 2.6725404 0.46661183 -1.693296 15.461845 -0.04773231 -19.714443 -5.1930084 11.604184 4.031887 -6.683439 2.2827961 0.19375028 12.773457 -16.510595 3.0594292 -2.499629 -0.069902 18.380209 -12.930483 -3.8083968 11.074194 12.89278 12.799739 14.276404 6.675493 -16.265354 -5.0477114 11.75951 -27.864246 27.624866 15.259924 -18.598618 11.824388 8.2235775 4.7410693 -22.584661 25.695423 29.219349 3.7227592 2.0783546 -5.7230043 28.605246 15.833354 -12.349918 -1.7987503 2.6487823 9.387766 29.348803 -16.504473 -9.461162 23.158298 -18.947577 3.0752444 10.561341 4.5476623 -14.679442 9.107515 -0.42636335 5.478385 27.605923 15.342473 29.559526 -7.4859357 -28.839752 2.2501497 -13.321123 -3.8295279 10.023769 -4.2321744 38.310677 12.507842 -19.048204 1.8069832 10.126445 21.82891 8.701163 -0.006554067 -6.4297943 -3.2096097 23.088446 23.621767 -12.108393 -14.436354 -10.429014 -0.059298888 -16.907906 3.0173814 4.195658 -3.8624353 -0.07083937 -5.7895746 9.033298 4.5786104 11.286162 13.052863 4.2402678 6.709375 2.8459632 7.895911 4.7226214 2.6655948 3.1334357 2.0507498 -2.0870233 -3.774474 10.539975 21.468645 7.466906 -2.6297991 -1.3599496 3.4811592 3.4088945 10.421662 5.3002243 -4.7137346 -6.9501657 -6.6063824 -7.27108 11.06999 -7.8284893 0.9199544 8.023313 -8.447328 -2.5499349 3.3692675 -2.6443846 14.898213 -13.984727 -11.444847 -14.295685 9.048683 1.5770634 9.653446 0.4913754 4.741287 -0.7304869 -1.6703472 -1.2798237 -0.07259427 13.95862 -1.9747608 -18.858194 -8.457043 -2.3326602 0.082417235 -0.31343153 -5.9830823 15.858161 2.9074244 2.3607721 -9.89893 -6.511876 -2.942155 10.761131 5.820424 -6.853246 13.345212 4.337411 6.7914596 6.3997536 -19.461363 -6.235411 7.2071238 -7.599922 -9.641968 -1.4835 -4.4849544 5.6224537 -1.1447185 11.657069 8.913783 19.10519 -6.7083044 2.731029 -3.361282 1.3847365 0.89715236 24.2713 15.945715 -5.188555 -9.815368 8.526205 7.414477 -6.5077825 -2.1909447 2.4887092 5.701406 17.769625 -10.667763 -7.917742 -3.703598 18.049997 4.9276276 9.682042 -9.21235 24.793983 -8.129397 2.4001327 -25.535255 -3.729117 -4.520989 12.171149 7.58321	4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp is an amido trisaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It derives from an alpha-D-mannose.
129626827	3.3277233 9.720617 -2.123804 -4.18852 -2.7235932 -8.748365 -5.099306 3.0091877 -2.0023336 5.5840864 3.2838497 -5.855352 -0.96348643 6.5201087 0.85744005 -0.447205 5.478664 0.89385283 -13.12602 6.230417 -5.5529118 -8.174059 -5.074333 -8.210329 -7.618071 4.9552593 3.877641 11.679252 -2.5128856 -5.143327 0.9334687 -3.4616487 -0.12638187 8.121516 12.089406 3.8136387 -1.3985006 7.09616 -4.614376 1.256697 -3.182667 -1.5724231 2.3863645 0.34234574 -6.9235 -1.4807405 0.7539332 1.3223664 -1.280195 6.9036555 6.208289 -0.40923643 6.829072 2.9047952 3.697126 -1.114436 0.8353714 2.6954503 0.11336681 -3.767547 1.789962 -8.737447 0.49661618 11.500396 -0.40399837 -2.4284816 3.4491813 2.3018897 2.3416512 -5.742516 1.9501654 4.329838 -5.5534153 2.3442686 0.5678542 -1.0200502 -6.328931 8.410664 3.6195352 3.2532017 -6.3414803 -1.9291065 2.2233698 6.002493 2.5053258 -5.983323 1.4631307 -0.65535235 10.926409 -5.4220657 1.502775 0.88227886 3.3879852 -0.13161936 -1.8485173 2.4194162 -1.1793785 -0.96054244 -0.7696737 -0.22875471 4.6165204 -2.2090318 -7.7160144 -4.1359196 1.7748052 4.8524837 -5.1815286 1.6117493 -0.5124833 5.6862445 -6.020572 -1.4203856 -4.3751297 -2.0235262 3.3316524 -4.002503 -4.4059095 4.9157405 5.4923115 7.7115617 6.70955 3.104357 -4.1089253 -0.3518417 5.3161764 -12.593592 9.36173 8.919653 -7.9980774 5.4273796 7.35797 -1.1881177 -7.095209 2.5801773 9.751814 -2.4240897 2.2182512 2.4056377 10.474719 3.635664 -2.8128967 0.87995535 1.3161893 6.763926 7.415739 -9.507918 -4.2118316 7.6574407 -7.5736675 1.7591238 1.0790118 -2.4465542 -10.295966 4.0939107 -0.1253376 -0.5628128 6.4005957 8.226852 9.598465 -3.7212107 -11.660157 3.127056 -2.431688 -5.4049726 0.6257842 -1.2065347 9.866998 6.764285 -4.6881704 2.0385766 -0.9466131 7.615547 1.3005129 0.25598526 -2.5402174 -0.020135209 9.137723 6.9400945 -5.0661316 -3.197562 0.7103671 0.70858365 -9.307783 0.8609659 6.233312 2.3630948 -2.4510279 -2.9024262 4.838189 5.610655 4.788022 9.259533 0.40745738 -3.0641046 1.0774873 4.9879007 5.189682 3.0574434 4.3460474 2.3022811 0.97038215 0.27319324 3.235196 4.307985 4.3137856 -2.1519694 0.073633194 -4.321432 3.0421197 0.5888721 2.408862 1.1371686 0.5726132 -7.3539643 1.2978439 1.3967974 -1.1903584 -4.0634966 3.8335836 -4.2195168 -0.24710515 0.70626837 -2.4136155 5.459687 -10.220402 -1.0604303 -6.6488714 2.57879 -2.6270628 4.8321896 3.547087 0.23844811 1.5930858 -1.6261431 2.7616324 -1.5549875 6.8496423 0.0028192606 -5.3081994 -6.13008 -3.5004342 -3.2914445 -0.60077596 -1.9955279 4.6091204 1.2637846 -2.2398212 -1.7116889 -3.8992755 0.6367034 7.6564937 2.0341482 -1.5220137 4.8200455 2.4163885 -1.3598328 8.625029 -4.939032 -6.135504 -0.5739425 0.3454095 -3.9299364 -3.0304735 -2.594235 -0.2513601 1.511881 6.4628677 -4.0769606 6.773051 -2.0386722 -2.4142208 -0.9797653 -0.74474925 1.4286648 6.634574 7.3525023 -0.33826178 -2.0592835 1.7221235 -3.9166312 -8.051163 1.0293535 0.06934379 2.521029 5.9745836 -2.0774536 -6.099127 -1.8599347 8.810977 4.210873 3.4414017 -1.5346928 10.026732 -3.3698878 -0.4586932 -8.665411 3.2299592 -1.251675 3.778309 3.8118143	19-hydroxyprostaglandin I2 is a prostaglandin I that consists of prostaglandin I1 carrying an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a prostaglandins I, a secondary allylic alcohol, a triol and a hydroxy monocarboxylic acid. It derives from a prostaglandin I2. It is a conjugate acid of a 19-hydroxyprostaglandin I2(1-).
70697726	1.1453573 5.938215 -2.3455884 -0.5036455 -5.920724 -6.484654 -4.444088 0.061827898 4.013677 7.9083595 4.0188856 -2.850763 -1.9799309 8.847958 2.1907742 -0.707297 9.502697 -2.4737968 -11.703515 3.5594733 -1.2623506 -11.325579 -7.926313 1.2327914 -5.1745276 -0.64605916 1.0110106 8.589586 1.9182131 -4.5434237 1.4568156 -3.800509 -1.658492 4.5084314 8.529025 -1.4227054 -0.9023464 6.2253895 -2.3029988 -2.405833 -3.6482964 5.651045 7.0738387 -4.803825 -0.8901341 -5.563111 -0.34149837 -0.987563 -0.5376012 5.2092767 7.5003643 -5.049737 4.652293 0.71074116 3.9976149 5.545483 -3.9619405 3.542222 -1.8730738 0.452146 5.9058475 -2.9339354 -4.2565055 10.8817425 -3.8939898 -0.55649674 5.201672 5.1373787 1.3354052 -1.8119489 -2.6771915 1.5585222 -6.486185 0.8921821 4.4893813 -1.4082773 -4.5917854 7.89283 3.5543735 5.739434 -4.331038 -1.0130173 1.0551728 5.8088145 0.9985006 -5.7646017 3.4397943 -3.5053165 7.849972 -3.5615497 1.6567237 1.1424735 -1.7632023 1.5352197 -4.268884 1.8353268 2.9451714 1.6351371 -2.7064571 -4.6169815 3.305965 -6.8917103 -8.376339 0.16867054 5.502711 3.4112806 -1.4934827 -5.693043 -2.2027385 3.6632903 -3.8206322 1.3947895 1.3464061 -1.9399412 8.392697 -3.8805997 -0.48717815 -0.52911675 5.649395 4.861569 0.47804767 1.5007212 -3.5430334 -2.211855 5.6753097 -9.827199 7.978188 2.0072029 -3.708102 7.1502986 2.4960485 2.1629806 -9.443339 3.786932 12.448979 3.3323686 2.6949704 2.3701277 6.9630437 8.002605 -1.7335495 -2.7133973 -2.566286 2.8829594 5.1191645 -5.509037 -4.39238 3.952514 -5.949477 -1.5454075 -0.43523765 -0.7632341 -10.910605 3.1958587 3.1829057 -0.12935083 6.63286 4.0591035 3.9245727 -5.0644994 -6.273684 2.1954806 -2.6387067 -3.4455981 -3.7525823 -0.59234154 12.394326 5.302505 -10.216618 -3.1892333 0.9282574 6.220736 3.1516345 0.89314234 -2.4123263 -2.0107732 3.197723 6.4187403 -0.016281828 3.2616591 -2.634146 2.192329 -8.628608 -2.0049942 2.2706084 -2.7077777 -8.115772 2.033685 3.9010494 -0.39694932 5.5442953 4.0023875 0.5340905 -0.95990896 2.31025 0.6177905 8.377871 -0.44942057 2.0382743 4.9878464 1.0480332 -3.7528336 2.7680721 8.08946 3.5188775 0.61257696 4.238721 -2.4609299 5.18207 4.5894227 1.4743828 0.25153393 -2.0619648 -7.5184283 0.92443365 2.068436 0.5104777 -1.2012601 2.1338286 0.038933046 0.96399826 -4.023746 -2.079246 3.3778336 -4.3535943 -4.59589 -3.0829787 0.6283076 1.8220671 3.6006746 4.290296 2.3872497 4.000435 -1.8245023 -0.02274841 2.013414 3.0099902 -1.509788 -5.0286574 -8.197605 -2.2845836 -1.5068797 -5.0513754 0.83645046 -1.2868023 -4.147718 -1.4948359 0.6757493 -4.266818 -6.4934483 4.055601 3.1145358 -3.779461 3.1730046 2.2169664 4.2142067 3.3715363 -3.8773882 1.1580998 2.2177546 -5.684056 -1.2338544 -2.427735 -2.714093 -5.872077 -2.1074944 2.2602007 -1.0043204 3.2037697 -1.1324385 0.70282006 -2.619262 -1.9781663 6.4247475 4.6864967 -1.81629 0.48604566 2.8793836 -0.47082114 -3.2602153 -10.952958 -2.9477808 -2.4799721 3.9860904 0.5316497 -5.1291275 -7.2122803 -0.8631667 6.28567 3.2213979 2.2246993 -3.3050923 12.042861 1.6201319 -2.2753735 -10.670017 4.696691 -3.347054 1.6031426 6.326561	8-acetoxy-4,10-dihydroxy-2,11(13)-guaiadiene-12,6-olide is a sesquiterpene lactone and an organic heterotricyclic compound that is 2,3,3a,4,5,6,6a,9,9a,9b-decahydroazuleno[4,5-b]furan substituted by an acetoxy group at position 4, hydroxy groups at positions 6 and 9, methyl groups at positions 6 and 9, a methylidene group at position 3 and an oxo group at position 2. It is a guaianolide isolated from Chrysanthemum boreale and has been shown to exhibit cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpene lactone, an organic heterotricyclic compound, an acetate ester, a tertiary alcohol and a gamma-lactone.
86289178	4.579828 6.829207 2.3636875 -7.1927285 -1.2707524 -5.189398 -5.982676 3.032795 -10.324252 7.5914664 12.45741 -7.206029 4.6329513 -0.398803 0.2565295 -4.8684993 3.5567813 7.1175804 -11.055324 0.9061035 -2.3877614 -2.015084 0.587193 -12.01629 -4.547217 7.39082 2.0526621 12.126173 -5.7108974 -6.771168 -0.52052677 -7.215688 -3.2559924 5.2962956 13.126588 7.7374597 -1.6462364 12.535318 -0.9881957 8.143198 1.203007 -11.929297 -1.4392773 -1.7050954 -9.940737 3.247778 -1.0621614 2.0693588 -3.0833814 4.683474 9.5674095 6.0751243 8.738435 7.5529823 3.4415083 -7.3304133 -0.3708152 -0.5285751 0.6545657 -4.287056 0.12370989 -11.1524725 -1.3728508 13.86823 5.1656904 1.2285192 1.2027398 -1.306488 5.5518155 -9.904995 3.91132 -2.8148077 -5.044571 2.5044904 -2.2825038 3.2329385 -2.2911777 8.381765 3.9916832 2.003483 -5.2461057 -0.45380872 2.495006 11.187959 2.2850528 -0.5211351 -0.8504679 1.1925149 11.318245 -8.922558 2.470919 5.720603 8.716676 -3.1954236 -2.3086467 -1.3346722 -0.13196814 0.73987216 3.5101392 5.851225 5.1613727 2.4307775 -6.041095 -1.2761914 -10.328445 7.075282 0.49840456 0.6781716 5.807263 8.770041 -5.45048 3.5621278 -12.149378 -4.6376247 -0.66250724 1.8988346 -6.3430185 7.020032 7.7501817 10.619019 16.380527 1.0106877 1.5856323 0.31143653 8.577712 -20.281096 9.072109 14.42067 -3.5325248 10.718368 12.16867 -9.832649 -4.662225 2.867218 8.432965 -4.3612657 5.0405655 0.40899503 13.755369 3.2541964 -4.51887 0.78369474 2.8820918 5.612474 10.352728 -17.236637 -4.6030707 11.605445 -8.686289 -0.4784473 -0.3635727 -1.6406863 -10.688823 2.1888163 -3.7864115 2.4872715 1.6747657 9.846755 16.061832 -2.5793521 -12.66055 6.2546577 -2.6013708 -6.902014 10.639486 0.6832116 2.3628085 11.867363 -4.4737854 7.6359496 1.4776905 8.208358 -1.1641982 3.7266586 -0.54664403 1.8322308 13.320027 3.4173615 -9.1486635 -8.639198 1.4592866 3.2139199 -4.595592 0.56272036 8.542389 3.0328536 -4.2846866 -0.9515559 5.308284 9.193192 2.324576 13.48965 -0.6815232 -1.4318646 1.0773537 5.5686846 5.497921 6.0743103 6.770372 2.5583346 -3.0959814 1.3813437 3.1867666 1.1827884 3.28113 -7.2478614 1.1669145 -3.7668552 2.5060072 -1.8424249 -5.670392 2.0279067 7.940287 -11.377153 4.24391 -4.8919244 -1.5578939 -7.508622 7.4879074 -4.6589355 -4.4708204 10.348219 -7.2228208 4.6919017 -19.701859 5.1054397 -7.708387 -2.183868 -6.5572405 6.4496145 4.0393543 1.8287216 -2.855113 -5.953793 2.9716942 0.49330553 12.621923 -2.9698033 -7.5237913 -4.2521367 -2.0076065 -2.269977 2.3529513 -2.7505054 0.82219726 5.155954 -0.62175965 0.46697924 -4.983973 13.255039 9.770196 0.717432 -1.74041 2.5678086 4.219962 -5.5646324 10.596301 -4.8679566 -9.815694 -7.035947 5.0807147 -5.840363 -3.3826945 -4.8681374 3.5752466 2.2662451 5.5108643 -6.1878457 9.999041 -3.0184772 -6.6618595 -2.7705178 1.4921539 3.8817945 -2.4117563 14.07834 -1.0470062 0.48778746 8.375265 -6.0593033 -8.064966 5.0066237 -4.777476 -0.095285825 9.003354 8.520413 2.238444 -4.9668393 7.5164337 8.401101 7.592371 2.953679 5.8140306 -0.7460434 4.8728604 -2.9753 4.1954803 1.0119708 2.3261163 3.0069706	(9Z,12Z,15Z,18Z)-tetracosatetraenoate is a polyunsaturated fatty acid anion that is the conjugate base of (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion, a polyunsaturated fatty acid anion and a tetracosatetraenoate. It is a conjugate base of a (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid.
90659819	0.43136692 3.1675699 0.22730953 -1.1737301 1.4544535 -6.611188 -1.6202477 0.8142251 3.4442058 2.4173574 -0.223311 -2.719048 -4.058832 2.5699964 0.23504767 1.0463855 2.2682064 -1.7858796 -10.189724 3.672387 -2.8794825 -6.270795 -4.6962724 -4.0854516 -4.1732106 2.0972705 -0.31743708 4.436383 0.17577538 -2.0916245 2.2187314 -1.1078165 1.7562902 4.3207145 7.614251 0.5028404 -2.7718582 5.820411 -1.3101386 0.5143731 -5.326133 -0.67704415 -0.09706199 1.0174656 -2.7416332 -0.6080893 0.10482131 2.4895375 -1.1466688 8.813266 2.7555933 -1.5015543 3.78036 0.22985373 4.4027863 -0.32317102 0.07999128 3.3205657 -0.6303723 -1.9744674 0.29575163 -4.282666 1.6275004 4.5687547 -0.85379493 -1.0769186 1.4517616 1.3269869 -0.24509889 -2.9332304 -0.053763032 1.8516176 -3.7963717 2.5449538 0.3140227 -2.0636218 -5.806384 6.227065 0.82266176 1.5229775 -5.2158647 -3.361097 -1.1799505 2.3105092 1.6834098 -1.6413778 3.2789297 1.0739543 6.465686 -2.7553582 -0.31047365 0.27234983 -0.1803547 0.18314445 -2.3411505 -1.7346307 2.2783947 -0.49449113 1.1079721 0.52642655 4.268768 0.8070548 -4.6115217 -1.0056943 3.616587 2.1561625 0.13822637 0.03249006 1.136717 3.843345 -4.0504365 2.1604822 0.15519357 -0.450028 7.4078155 -4.3356104 -1.7074981 2.43268 4.787649 3.863622 4.8521924 1.9193392 -6.313537 -1.7632539 1.9982659 -9.748692 6.230088 4.9130707 -4.9784384 3.9539282 1.5294291 -0.48847067 -4.526378 5.4858994 8.331232 1.7440113 2.998634 -0.39408863 7.473395 5.066366 -3.182926 0.9326165 1.2714589 2.2391777 8.033759 -4.8628974 -4.574783 8.836385 -6.8669133 1.3507262 4.3488555 2.018029 -2.3173041 1.4334416 -1.9937837 3.9557505 8.710896 5.1511726 8.690889 -2.2829013 -7.978221 -0.3298962 -4.1702642 -1.8665022 2.7985175 -0.8663585 10.732504 4.135553 -3.65915 0.5806458 4.1131525 5.1689453 2.7019167 -2.0974886 -0.91935074 -0.47811776 6.7829514 4.6025314 -4.764825 -3.0990992 -3.3803263 0.3500592 -5.24757 -0.631399 3.0035214 0.7095496 2.711839 -3.6062431 1.6371187 0.78999716 4.2164974 4.226394 0.5319062 1.5669715 -0.91048443 3.5317817 0.3321309 2.569101 2.2695951 0.39873585 -1.6809095 -0.5577788 3.204786 5.614978 2.5056696 -1.662682 -1.2395264 0.33688354 -0.97903836 2.855525 -0.15766558 -1.5460329 -2.353011 -3.5042078 -1.7690964 3.7763736 -1.0851142 -0.7853851 1.535438 -2.7101636 -0.16422114 -0.55996835 -1.3346179 4.1364813 -4.53846 -3.7935545 -4.4641266 0.7560284 0.3976097 1.0198762 0.39599216 0.9140396 -0.38525814 0.93555397 -0.89799553 1.4483753 6.010777 1.1038713 -4.429681 -1.7302995 -1.254318 -1.561613 -0.09507761 0.39213514 4.8566923 0.7997145 1.0034419 -1.8546364 -0.88500094 0.010845799 2.3525164 0.79418206 -1.9354265 2.9842265 2.0570898 2.223847 1.6584053 -8.355971 -2.7721405 0.741062 -2.3758662 -2.6995277 0.63133615 -1.2076764 2.7677925 -2.4486277 2.9167995 0.12922604 3.838289 -0.2791268 -1.4690521 0.5747644 0.7827482 -0.0484173 6.463087 6.7392416 -0.54823166 -4.175106 1.9122834 2.093208 0.060297616 -3.3448877 -0.0359115 -0.86005515 4.998806 -4.2072697 -2.1991472 -1.8535459 4.4894075 1.6171422 2.244768 -2.3245497 8.194001 -0.6923724 2.4559515 -7.472581 0.31078768 -1.8889344 2.6604443 2.7667193	4-aminobutyl beta-D-xylopyranoside is a glycoside that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by a 4-aminobutyl group. A synthetic version of the beta-xylosyl glycoside (BXG) epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has a role as an epitope. It is a glycoside and a xylose derivative. It derives from a beta-D-xylose.
5460054	-0.73755133 5.9055977 2.049625 -3.5939527 -3.9993598 -8.073073 -3.001716 1.4095504 -1.1417325 0.9571008 4.275244 -5.485976 -2.1883063 1.6329529 -0.96004885 -0.06269172 -1.81852 -1.4559795 -8.428244 3.2254274 -6.243507 -5.741585 -2.2435684 -4.5407677 -2.5354927 2.8769834 2.086359 2.6431973 -1.3538966 -5.8217607 0.49597102 -4.7629485 -1.5162569 3.1932514 4.348736 3.3550127 -1.7119427 3.5962493 -2.7613862 4.1714554 -3.8283393 -1.2683587 -1.213589 -1.273009 -2.3571117 1.8199569 -0.0609872 2.938162 -2.6403296 4.7733736 4.910096 1.2761664 1.7624667 1.8628772 3.422739 0.5998495 2.7958264 2.808306 -1.7950696 -1.3968005 0.044947933 -4.3606467 3.7448504 3.6237304 -1.3684734 0.15270616 3.737685 0.27890095 -1.9297242 0.25521916 1.7504934 4.712827 -3.2132304 -0.14913149 -3.9146621 -0.67751336 -3.2174952 0.636828 0.35404742 2.800734 -3.2666295 -3.9758153 -0.13188767 1.2989403 2.2012563 -4.309944 2.672321 4.121527 4.576778 1.1522841 -0.7247478 -3.2774951 -0.9761658 1.2683597 1.1668415 4.224789 0.39918995 1.1600609 -3.134036 0.52554137 3.7813594 -0.13596879 -3.773919 -4.2645473 0.39557785 -3.4965034 -3.5113392 4.4043837 -0.27721557 0.11779858 -1.4286283 -3.961936 -2.618464 -0.6537378 3.6081736 -1.6976838 -2.1410608 1.9041206 2.8438234 2.8259258 2.4780362 1.6872528 -5.4183984 -0.4597633 0.84751016 -2.013914 3.9220278 6.9292917 -2.3881154 0.528123 2.8449764 2.6652124 -4.1474333 2.1873932 5.3983326 -1.0882723 -1.0421495 -1.2630055 7.8993945 -0.4834613 -2.6552703 -0.8183965 0.29055643 3.952676 6.474294 -5.9621897 -0.1803252 2.448356 -0.31120348 0.8324163 0.6554496 0.5175376 -6.6253347 0.8155774 2.1741428 1.420038 4.533568 3.118112 4.2282534 -1.2428122 -3.981927 0.5634845 -0.90901595 -3.4560108 1.6372558 -0.81347066 6.739799 -0.81627035 -1.2359996 3.066918 -0.23143327 4.90455 1.7634184 -2.014622 -2.5082805 0.8911197 6.885453 6.3815346 -2.3104963 -6.4489264 -0.90140593 -1.1363851 -5.4821253 2.3507674 1.4367884 -0.90211356 -0.20236118 0.14567354 3.4651606 2.779579 3.0852404 4.790614 1.0410854 -1.0205151 0.24958329 2.2330992 2.1514096 1.6851352 -0.6661589 -2.0354805 -0.89270556 2.0812361 2.7517455 2.1186156 3.2068853 -0.72529113 -0.7861791 0.29824382 2.5517745 0.89296097 3.9132938 -1.4605448 -0.7604898 1.9772717 -0.42309543 2.5218768 -3.1310854 0.17001112 3.376801 -1.7681127 -0.8916507 0.6662976 0.13568805 3.0667033 -5.1385784 -1.0877287 -1.7033197 2.3093534 -3.674008 3.4242265 0.5274608 2.711215 -1.5446379 0.3555901 3.2446914 -4.1177244 1.8364997 -0.24426937 -3.3047762 -2.1158183 0.41006806 -0.5485218 0.9485808 -1.5345895 6.2173395 0.6662054 -2.4572468 -0.20028639 -1.4657344 2.0423846 4.191902 2.53725 -0.46139237 4.430628 -0.065336645 -1.4457237 2.1867833 -2.443497 -0.53732514 2.3728998 2.2193856 -2.7790995 0.30936602 -0.7664088 -0.15279593 1.7405618 2.3752568 0.3749521 4.6712484 -3.7575853 2.0825293 -0.50531363 -2.819142 0.9708447 6.5698028 5.1555243 -0.007617146 -3.2725215 -0.2839821 0.32028425 -0.7849775 0.4126425 -0.1185326 1.2074604 7.09174 -1.026209 -2.0196052 0.99882716 4.3713417 2.0350702 4.1295314 -0.5325073 6.0493903 -6.590703 -1.5407509 -5.7050653 -3.428945 0.589281 4.198063 2.0741014	D-mannonate is the D-enantiomer of mannonate. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-mannonic acid.
53239703	-4.956355 8.111125 5.012676 -1.4075849 0.6082785 -25.615892 3.3619866 -0.6553954 15.08327 6.551408 0.10824731 -6.486123 -11.610266 6.0927653 6.2101197 -3.7564156 6.811029 -12.336332 -29.572002 14.314035 -7.3989763 -20.366785 -15.047812 -6.944566 -10.333953 2.3519666 4.6397567 8.083134 1.796348 -8.537881 3.5201426 -3.1664486 4.0995336 11.654038 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.83428746 -13.337427 6.024906 -2.0362947 1.4981014 -4.4986415 -0.004717335 -1.0769062 9.974668 -1.8856939 27.357178 9.783368 -4.093353 13.600582 3.2138393 20.038912 -0.41594732 -4.75175 13.490626 -4.584091 -3.7552876 6.6704764 -9.2943125 2.68509 6.6582565 -8.997617 0.8906677 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957155 4.747697 -0.79038644 -8.881934 -22.732826 13.487686 -0.31028917 2.82367 -13.293354 -9.887863 -8.037347 4.2487574 7.9410944 -3.8129115 11.709257 3.644156 11.226465 -3.7008882 -1.9309231 0.49266824 -0.3122954 6.442786 -2.9663703 -5.651946 11.8098545 3.638749 -0.53201485 -4.7816215 12.958442 -0.9578761 -18.37681 -1.1677315 11.124529 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.615937 3.939273 -2.3972685 18.63549 -12.817228 -5.1573186 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729334 -24.354027 21.824532 11.18357 -15.60464 11.257681 0.5457123 7.1940475 -17.730225 22.747013 26.90091 5.0258827 5.823395 -4.6629076 22.806747 17.912113 -10.264707 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686739 2.357654 10.4593525 5.33724 -13.343933 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.67499 -15.675987 0.27128237 10.221562 14.771436 11.504003 -2.3691034 -4.4036617 -0.15077193 18.951862 18.426796 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779517 1.0429627 1.3834078 -4.340349 3.0244102 -10.0503645 5.018941 -0.65269923 9.544186 6.772223 3.7283998 8.288073 0.8703673 9.529584 3.0175486 1.7790236 3.1550963 3.2426007 0.3147775 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.6065607 0.8984368 -0.24386144 10.032387 2.6191208 -3.27968 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291817 6.8063073 -7.090293 -2.4803095 0.6269701 -2.473406 13.039025 -5.8961697 -11.714988 -12.208285 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601086 2.405508 -8.785031 -4.2295365 -2.2563262 5.1177073 4.639448 -8.071118 7.3378763 7.558364 10.061698 0.7078283 -18.551647 -7.8686614 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004793 -5.0265994 9.004823 8.400123 14.218525 -3.7329233 1.51759 0.63512284 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658255 9.897803 9.07403 -0.8350576 -2.4357896 3.9907255 0.69037354 13.142958 -12.096895 -7.1040807 -4.105922 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.035412 -3.535273 -4.255344 11.556312 5.516659	Alpha-D-GalpNAc-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp is a linear amino trisaccharide consisting of two alpha-(1->3)-linked N-acetyl-galactosamine units, which are in turn linked beta-(1->3) to an alpha-galactose unit at the reducing end. It is an amino trisaccharide and a galactosamine oligosaccharide.
5281995	0.333361 1.5712819 -1.0919939 -2.9125648 -4.28554 -3.3992631 -1.3737319 0.5751033 -2.4963782 4.0747027 2.1222844 -3.6516438 2.428329 1.4500774 0.39684755 -1.5627451 1.741946 -1.8933439 -4.205865 0.9220226 -2.1894236 -3.371566 -3.0589821 -4.686248 -3.4801612 -1.1937213 1.936793 7.2260447 -1.5858334 -2.473965 -0.7976792 -1.5483452 -1.2310932 2.5078137 4.667186 2.3895595 -0.73921484 1.8661696 -0.020767331 2.397597 0.6681932 -0.0037468076 1.1155589 -1.1917105 -2.5803764 -0.99808383 0.46620166 -0.42611322 -0.67068577 2.4268422 4.5929832 -0.9143312 1.8551738 2.808695 2.474399 0.69727504 0.06241834 0.5993334 0.5963036 -1.8612977 0.60070515 -3.6639447 0.0666167 5.705036 -2.6891484 3.0647466 2.4240215 0.4468771 2.5245774 -0.17413574 1.8455722 4.2727203 -5.2948656 -0.9876431 -1.7591054 -1.4304407 -4.9158773 1.7895836 1.1305802 2.0333045 -3.271575 0.08475274 -1.0223882 3.3035376 2.2638726 -2.6986084 -0.6138975 -0.44076112 3.640237 -0.17923623 -1.2267218 1.0302469 1.3463458 2.7460036 -1.3445749 1.1180853 1.6083547 -0.81904066 -1.5335463 -0.4691924 2.6476774 -2.0427036 -3.0872147 -1.7396445 -1.7444247 0.0073126405 -3.255778 -0.39860243 0.02151385 2.3789823 -0.3130531 -1.6839803 -4.2333746 -0.558966 -1.3058501 -1.3872771 0.051634014 2.3426957 1.8945335 3.8896632 0.95698625 0.46640247 1.7309711 0.017377615 -0.13948363 -3.7921 4.170105 3.5002139 -1.238623 0.8579348 3.1184251 -0.7751218 -5.592512 2.3792202 2.4308643 -0.28376865 -1.0092345 1.6225497 7.4913325 1.423158 -2.9470613 -0.17056468 -1.9399053 3.1334896 2.9451761 -8.615405 -1.4260058 1.0640177 -3.0713196 0.8363899 -3.019331 -1.2415259 -5.0668726 3.0075817 3.9658053 -1.5902499 1.4710383 4.017437 3.8210583 -1.9087474 -4.2067413 2.234208 0.75059175 -4.36711 -2.2639296 -0.85483956 2.9792957 3.7309341 -2.7926328 0.1979931 -1.1820704 3.8187194 0.1847906 1.8689736 -1.804455 -2.0776207 4.662623 4.5019135 -1.9660649 -3.3871768 2.3787007 0.060142636 -3.1712248 0.16944164 2.9748883 0.401755 -5.0606523 0.7009047 1.0033321 2.0900183 2.7539763 4.5258107 2.2375467 -2.4528158 0.37464842 -0.07175359 4.789213 0.94059676 2.0029874 1.3681699 -1.8509303 0.18457493 1.6634159 3.2592022 -2.0258188 -1.4766854 3.1139312 -1.4780709 2.6089008 1.216345 -0.028683752 0.10060997 -0.5824198 -2.6349869 2.2897615 0.46237114 -0.8998605 -1.9285619 3.7705529 0.893089 -0.5357503 3.523235 -2.908657 2.3655136 -5.6244698 2.4013448 -1.9087485 2.969285 -2.4486332 3.25893 1.0780951 2.017119 -1.2190536 -3.0236814 3.1246395 0.42508394 1.0439005 -2.0003557 -2.5906825 -3.2012098 -1.041796 2.9660912 1.1718513 -1.6341856 -0.6712537 -0.4505392 -1.7773093 -0.17351508 -2.6162636 -0.19779697 2.4027395 1.2151929 -1.2028842 0.7408962 0.56192786 -0.46883708 2.115775 -1.0071957 0.38365492 0.5207481 -0.6122447 -2.830963 -1.7148939 -2.01175 -1.522588 2.6597989 2.8667855 0.7794478 1.4689869 -1.5238612 -2.8809707 -1.0058539 0.64814746 2.7049167 0.76061046 -0.87373513 -0.17969657 1.5809591 0.15420425 -1.673178 -5.8198595 3.1018507 -1.1813455 0.463215 0.8788722 -1.0013177 -1.6341991 0.019212388 2.5818384 1.7333891 4.880862 0.6923935 2.3458564 -1.1458126 -2.1283202 -4.154113 0.24411549 0.7594601 1.8228426 2.298932	2,6-dimethyl-5-methylenehept-2-enoic acid is an alpha,beta-monocarboxylic acid consisting of 2-heptenoic acid having methyl substituents at the 2- and 6-positions as well as a methylene group at position 5. It derives from a 2-heptenoic acid.
91848758	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076037 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.056218 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.106868 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.6275063 11.929899 0.50187653 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.723725 1.2086354 -8.1484165 -18.997438 14.477345 -2.034885 2.149269 -8.80338 -8.832501 -6.0497723 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675827 2.2456665 -0.8849635 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127227 12.198043 5.784292 0.05041632 3.8765008 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763754 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465324 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275759 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.14635 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915823 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.68873054 -0.170643 10.499933 2.9981654 -2.3677132 -10.28207 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.3952419 -8.576841 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.2984996 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Beta-D-Galp-(1->2)-[beta-D-Glcp-(1->4)]-beta-D-Galp is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 4 have been converted to the corresponding beta-D-galactopyranoside and beta-D-glucopyranoside, respectively. It is a trisaccharide, a beta-D-glucoside and a beta-D-galactoside. It derives from a beta-D-Galp-(1->2)-beta-D-Galp.
86290214	3.409513 3.3244202 -1.0904174 -1.5166178 -2.6803303 -3.7018874 -2.661572 0.25785807 1.6075242 3.8315141 3.171355 -3.6040452 -2.1217742 5.095435 -0.31405616 -0.32380712 5.6074195 -0.88398564 -5.7465754 3.3480878 -4.231807 -6.287738 -5.024069 -1.6820285 -3.727903 2.8741426 1.1146166 8.47726 -0.055307776 -4.364868 -0.6085343 -1.3519897 0.2620323 4.2812686 6.3743243 0.5322213 -1.3045882 4.110163 -2.6426797 2.2533574 -4.46033 0.52677447 6.6490636 -0.73355424 -2.5541787 -0.6490222 1.248382 -0.30586556 -1.9883177 3.0858397 3.9092705 -1.6356738 3.597716 1.1481767 1.9150182 3.520428 0.9624558 2.390745 -1.3588332 0.16998157 3.986218 -3.3498409 -1.4061655 4.4255633 -1.8084618 -1.9586742 1.8549002 2.7930453 1.9939963 -3.3970876 -1.134611 2.5630364 -3.720212 -1.557061 2.3949828 -3.895027 -1.857069 5.4769044 2.4522207 2.9061701 -2.0301929 -4.573723 -0.95948166 3.924617 2.0650828 -3.1713088 1.6693455 -0.37092578 5.632352 -3.6833205 1.8236587 0.5835837 -1.2872586 0.85715777 -2.4094632 3.031398 -0.26854342 0.33168387 -2.4845498 -1.6078463 0.76243335 -5.09147 -5.616205 -1.0323508 2.5267599 2.0736947 -3.719968 -4.836823 -1.769001 5.278428 -4.8020105 1.0198005 1.2197934 -0.20487799 4.816572 -2.859232 1.0903498 -0.50687075 3.0532804 4.3153405 3.218838 0.5793499 -3.3117294 -2.453101 4.11506 -7.2047534 5.8039336 3.665432 -2.4140782 5.3873653 3.1188889 0.23115903 -6.474701 1.6275163 6.730271 2.2780058 4.1331024 2.2466738 7.042103 5.32005 -3.32476 -0.4531414 -0.033342972 4.6064196 2.3471923 -3.2144697 -3.8950655 4.575116 -2.2196972 0.75990665 -0.637717 0.064613506 -5.704512 -0.15205704 1.0497149 -0.44907346 5.7752585 2.8866403 5.555329 -3.0855355 -7.013961 1.4100893 -4.860511 -2.9553883 -3.9739416 -3.2546647 5.77545 2.0470777 -3.9704435 -0.179897 0.0491713 2.5867276 1.3424923 0.8008671 -1.4104886 -1.4441421 1.336106 5.3711324 -0.97361684 0.53613424 0.3382736 2.5331461 -5.4701085 0.4462574 3.181848 -0.3874218 -1.3792232 0.62876236 1.3983626 2.704544 5.1551213 5.6038003 3.1378686 -2.4918346 -1.0884029 2.5861952 4.3630586 1.6141647 1.1093347 1.0480137 -0.27691236 -0.8918977 3.7495742 5.5286274 2.4689188 2.3682647 2.1821568 -0.36705828 0.7559052 3.5202122 0.22994183 -0.21997555 -1.9052162 -3.8252735 2.7627976 0.3403281 -1.2829498 -4.2579775 -0.2612777 0.56352186 3.0046015 -2.507279 -3.3841827 2.3694754 -2.376529 -4.6361203 -1.2736015 0.7402085 -1.156104 1.2385265 0.3215063 -0.5274563 1.3504901 -1.5706546 0.3531102 1.7350806 4.989467 -0.22399211 -0.6971 -4.3429437 -1.9307421 -1.799014 -3.879136 1.2053324 -1.1699224 -1.4555633 0.6640861 4.136143 -1.2450829 -2.1948502 4.103378 1.5874743 -2.8784776 2.0951807 -0.09709062 3.6875856 5.3046236 -3.4694972 -0.59566945 -1.0740285 -2.552146 -1.6436927 -1.8113983 0.77134836 -3.0071757 -1.8566813 0.61284137 -2.2148266 4.155056 -1.2850976 -1.7822051 0.65527743 0.5928187 4.821886 4.4491296 0.89708805 -0.37172157 -2.4337714 -2.4368453 -4.2259893 -5.2920003 -2.6251938 -0.15183516 -0.7197155 1.983948 -4.8509927 -4.901162 -1.2121499 6.4325166 1.6450424 3.0669568 -1.3906059 8.452665 -0.0013154689 -1.2313757 -7.440258 1.4435242 -1.9662232 2.5727973 4.6086335	3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate is an oxo monocarboxylic acid anion that is the conjugate base of 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid.
49852395	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	Alpha-D-Galp-(1->3)-D-GalpNAc is an amino disaccharide consisting of N-acetylgalactosamine having an alpha-D-galactosyl residue at the 3-position It is an amino disaccharide and a D-Galp-(1->3)-D-GalpNAc.
134160377	2.38298 2.967243 2.6093662 -7.954396 1.5818921 -4.8107433 -1.7656734 6.534798 -5.1448183 3.7411268 4.3930616 -8.38157 0.00214611 -4.094855 -2.6788228 -5.1484804 -2.5577729 5.481212 -7.7594767 -0.9408711 -6.342258 -4.0946746 -1.2277801 -14.289694 -1.9327891 9.351088 1.0943568 8.146138 -5.5972805 -5.2223625 0.17539403 -5.9585586 0.0013590194 5.797379 6.504126 5.3678665 -5.9448566 15.506307 -2.8267918 8.703757 -3.412941 -10.223271 0.2694701 -1.0997145 -10.084777 0.37632024 -3.115631 3.445409 -1.1123673 6.607373 6.9769163 3.536292 6.20887 6.094006 4.8233533 -7.5522056 2.1373777 -1.9828758 1.0102642 -2.734811 -2.0737867 -10.347098 0.4325237 11.371797 6.581175 -0.110755205 -1.211502 -1.3971304 3.0427935 -3.0055962 0.053811044 -1.9377403 -3.9272864 5.7857666 -3.1160333 -0.591861 -0.14744096 5.4017467 0.4522641 0.63394296 -6.8777165 -3.6047142 -0.07866012 5.6378617 2.4660301 0.2647032 3.058539 4.262629 10.646328 -5.2723837 2.0235603 7.741174 5.578929 -1.3815057 0.37453917 -1.8008755 1.2982627 -0.33752376 4.686686 8.291966 5.7292547 4.929963 -5.458919 -0.9443108 -9.799689 5.619324 2.3577666 2.0276184 4.943553 8.815768 -4.7649617 7.1544123 -7.679068 -1.5299644 2.2678728 -1.8049699 -0.21551216 2.7816916 5.510452 10.321435 12.427434 3.978878 -8.621151 -0.76066625 2.742279 -13.821484 6.3370576 10.000634 1.5870486 5.1596828 11.479308 -8.3747 -3.5635514 3.5001726 6.436694 -1.9641399 5.8569374 2.4900763 14.439576 -1.560283 -7.6951146 1.9668409 1.0759988 5.8981895 11.507499 -14.837227 -5.860339 11.614126 -7.8145432 2.0479982 4.402968 -0.2642577 -6.289435 2.153812 -6.0813417 4.6124663 7.1003222 10.377636 14.738632 0.39392135 -10.545964 2.3130774 -6.045288 -7.990314 7.7410297 0.6828635 5.6987123 9.742327 -4.3941383 8.116658 3.9911554 7.7271786 -1.2130934 0.43696564 -2.3309374 -1.3758231 13.229625 5.0744295 -12.417051 -13.825948 1.9404138 1.0146298 -4.909456 1.6512793 6.846417 4.304691 -2.01108 1.1035819 5.351106 9.7497425 3.6822882 13.170328 -3.9646435 0.49160933 -2.6873074 2.426103 0.5000366 7.688753 5.523949 1.0532563 -8.696287 -1.3904902 4.3059697 5.1507764 1.685316 -9.403626 1.1107135 0.81255335 0.021346606 0.87276864 -4.4337454 -0.9355695 5.014817 -10.05029 0.8984956 -2.5764146 -9.02669 -1.8569137 8.859243 -3.7233546 -3.3163488 5.432084 -5.721058 5.2724943 -18.568905 1.3775778 -4.1431217 0.64312345 -7.1193166 7.5026555 -1.1911168 1.7128528 -6.7254133 -3.856696 0.27791774 0.39037952 11.971262 0.62788206 -3.5656562 2.5777464 -0.2445054 -4.3900213 2.4588494 -3.0253603 4.1979456 3.5704985 3.1865904 -2.1076975 -4.245804 7.2311897 6.999638 -1.4047384 -1.6545988 2.6887686 1.2843444 -3.0380666 6.2796926 -8.838042 -7.601269 -5.3324533 1.2222627 -6.8429694 0.4452255 -4.0830674 5.317264 -0.20581931 0.87808174 -7.5293493 8.017953 -3.489029 -6.752706 -2.9807937 3.1624787 3.7553895 0.9283212 11.599752 -3.5135798 -5.2594757 5.9475183 -5.08134 -5.902581 -1.9174913 -3.4692419 -4.7944603 9.143705 2.9340405 1.6520224 -0.039225075 6.7563715 5.90223 9.3949585 2.892081 5.5118065 0.59827906 3.388827 -7.775812 6.3304453 -0.73051476 6.2479005 5.9056315	21-hydroxyhenicosanoate is an omega-hydroxy fatty acid anion resulting from deprotonation of the carboxy group of 21-hydroxyhenicosanoic acid. The major species at pH 7.3. It is a conjugate base of a 21-hydroxyhenicosanoic acid.
24580	0.016744465 -0.08102335 -0.12864938 -0.11231357 -0.08659127 -3.5497913 -0.98440635 1.4576353 0.47984663 1.7545198 3.3581889 -1.8494339 -1.5615788 0.86138 1.6943285 -2.7533062 -1.2661215 -0.6850422 -3.0650282 1.2441369 -3.4557972 -1.3279308 -0.80400306 -0.7489952 -0.1056686 -0.9228629 0.13713199 0.3593946 -2.9902058 -0.33211547 -1.9723494 -1.2444795 -0.5566999 1.9799137 0.1715052 1.0306113 -1.2550273 1.3030596 -1.0406561 -0.31107596 -0.55967647 -0.8332068 1.0772576 1.581654 -1.1377382 0.9123618 2.623938 -1.4981207 -2.59614 1.2230548 1.6674474 0.5320873 2.640943 2.1649413 -0.6698363 1.9148371 -1.8649232 0.35418367 -1.583447 -0.97436595 2.0561953 0.027264718 -0.6738669 -1.3618227 -1.8451757 0.39054054 1.3766066 1.0848767 0.50276554 -0.011772007 1.1857462 -1.5059803 -0.38551012 -0.8893089 -1.5053235 -2.109372 -1.9177942 1.4760224 2.762683 2.3865938 0.9403334 -1.9300666 -2.0153263 0.50138474 -0.2684686 -0.6880133 -1.9168383 2.1517823 1.4783676 1.2758032 0.17718095 0.1170011 -2.9078019 0.795135 -0.9521741 1.1631509 3.9259038 -1.1531094 -0.8694967 1.5159451 -1.9762357 0.44313303 -2.2365692 1.095782 0.028949134 -0.43268996 -1.0502249 -1.6983783 1.2619923 -0.08493617 -4.9162426 0.46582854 1.3789839 -0.93253314 1.8850749 1.1636937 0.40028185 -0.7338886 -0.88361895 3.1783442 2.941487 -0.7626939 -2.5753553 -2.6777005 0.99781036 -0.2641187 2.1586106 -0.84392715 0.8874665 0.9997994 0.49130931 -0.99497855 0.2274049 1.030148 -0.020232365 -0.27132642 3.7809787 -1.6235422 0.89695007 1.0047743 -1.7365025 -0.14093775 0.02938345 -0.2802531 3.3076444 0.8702917 -1.3329519 2.2315826 1.0356296 -0.84511304 1.4504448 -1.7557465 0.8943598 -2.4060376 0.5187021 0.36354187 1.0800709 -1.0185224 -0.07482174 1.1688156 -0.04351893 0.3689037 -2.1506696 1.7766495 0.7897937 -2.0101397 1.1635395 -0.30841923 -2.19538 -0.5211723 2.460506 1.1402608 1.4603091 -0.30350837 -0.053815156 0.64031196 2.6391196 3.3336034 0.8031408 -0.71711624 -0.36784804 3.3258402 -1.2099274 -0.2092663 -0.20407835 0.866103 0.15744576 1.263662 1.3548814 0.5077931 1.9664404 2.9428208 1.337879 1.6522046 -2.2618551 -1.5040045 2.4188461 0.33753628 -1.06199 -0.6144333 -1.8251511 -3.7636225 3.158525 3.4326143 0.49071634 1.0953212 0.028837735 0.9091157 1.6161063 2.956329 -2.3901944 0.109888524 -1.3888619 0.80020344 1.087898 -0.8814841 0.4835406 -1.2507198 -1.6598737 -0.17136702 -1.0866547 -1.0494268 -1.7993727 0.861165 0.07873034 -2.9266498 1.2628341 0.6773044 1.1216587 0.10857803 0.05432872 2.711053 -0.067301676 1.9165018 0.31460056 -0.2653823 0.963173 -0.21622008 -0.71662915 -0.7592533 1.2426293 -1.5291362 -1.0838639 0.048481572 -0.27631253 0.86903965 2.9169753 -0.20532982 -0.6759323 -0.28713706 -0.1857056 1.4870898 1.1605668 0.055100672 -2.2149527 -0.25404534 0.03523808 -1.4387395 1.1401848 -0.6883836 1.254517 -0.8395597 1.4272321 1.2108418 -0.2675336 -1.5962073 -0.34777826 1.8988209 0.5895983 2.144852 1.2607404 -0.73597074 1.0443219 4.134336 3.158045 -0.20269552 2.2659373 -0.7929854 1.0961564 -1.0078084 -1.4074281 -1.4136584 -2.278381 1.4768218 4.372323 -2.8828993 2.0257788 -0.47371113 2.484446 0.9671594 4.647495 -1.251198 2.389322 -0.94975185 -0.32540908 -1.3299336 -1.3866788 0.7145084 3.2066193 0.64096165	Manganese(II) sulfate is a metal sulfate in which the metal component is manganese in the +2 oxidation state. It has a role as a nutraceutical. It is a metal sulfate and a manganese molecular entity. It contains a manganese(2+).
191808	-1.6507937 5.9382267 -0.057255358 -0.8600723 -0.30358565 -10.790194 -1.632427 2.2029998 6.5369005 0.75224763 2.636699 -6.8133583 -2.6714387 9.220687 1.3218931 -1.933409 4.7091346 -1.4200788 -16.695206 7.78603 -3.6619377 -7.177203 -5.125317 -4.6583743 -5.0892386 -0.94824606 -0.32171544 6.6618996 -1.5841416 -5.803504 0.6664878 -1.2413063 3.1967764 5.485531 8.134753 3.129642 -1.0331167 6.106291 -0.11715145 0.09613333 -3.4992726 2.9945052 -0.63137895 -2.5726736 -3.0588367 -1.1851974 1.0249926 2.0549805 1.0778464 6.665335 6.3783402 -1.7422363 4.2034864 3.3490553 4.9668756 -1.921087 -1.6610862 -1.6858729 -4.1786966 -1.9500582 -0.6885567 -2.4134452 0.8948693 3.9584122 -3.91854 0.28991482 1.5799662 3.6663022 1.6463156 -1.0831779 1.9822928 2.6916635 -4.5539765 2.2879167 -1.7552218 -2.9003837 -8.326063 8.318056 2.7372239 5.1849785 -3.6623878 -6.8445606 -0.26203305 3.6382477 0.95488876 -1.6534505 4.6270514 2.7354581 6.804983 -4.430292 -2.2695248 -0.57170546 1.8121184 2.4156673 -0.5049651 0.4341196 3.9324675 0.29162818 -0.101833746 -1.4492055 1.2011746 -1.454926 -9.451732 -2.1802409 4.535358 1.094212 1.8681487 -2.3106744 -0.12430288 5.703655 -3.873152 -0.96105176 -1.301167 -1.0026834 7.4366107 -3.41201 -0.40695697 1.0740266 4.9348726 5.378884 7.2102666 -0.5810758 -9.311859 -2.7714026 5.49244 -10.797356 11.16659 4.9492626 -2.4157002 6.5708985 4.2609324 0.863674 -8.573451 9.419521 14.217464 3.0524852 4.653067 0.89422315 9.4643545 9.881016 -2.3946066 -2.1172593 1.2225395 3.381822 13.804984 -4.955996 -4.0658307 9.51595 -6.8487997 1.2391093 6.801826 1.8493223 -11.74319 0.77734065 -0.96823645 2.9780428 10.779125 4.972132 9.439759 -4.7243567 -9.46606 0.070976436 -9.216789 -2.9085345 4.0326996 -5.917908 16.494991 5.788341 -6.76791 -1.0607325 3.8959208 3.3869386 6.1657386 -2.966467 1.2460651 -1.3378675 7.6589904 5.581303 -0.5155918 1.801311 -1.6777747 0.4052521 -4.2021503 -0.56289375 3.972282 -4.081957 -1.486029 -0.38389292 1.2342671 -1.2343503 5.7461953 2.0648253 1.750776 0.23947564 -2.4185095 3.907641 2.0908751 -1.0928593 -1.020722 0.5445428 -0.91560394 -3.2804196 2.9820015 6.7573934 3.078415 1.87774 0.5963472 -1.6580741 2.182326 5.26232 2.0776777 1.3475097 -1.9300939 0.40147108 0.93166924 3.5982866 -1.2571489 2.586427 1.5147381 -3.2632365 -0.7055795 -4.842363 -4.0551357 2.5313816 -6.168802 -5.1608005 -1.9399831 -1.5040977 0.71258307 -2.4198074 1.0588301 3.500981 -0.14197749 0.23980652 -3.1822357 0.22099736 6.1193805 0.6129739 -4.499592 -2.4552486 0.432366 -4.4055457 -4.221129 -1.2054824 3.3503642 -0.72678804 3.1090748 -1.6890336 -2.2461956 -0.0381243 4.4001045 3.4521537 -0.32546198 0.6904594 0.70659924 3.5278602 0.44981205 -8.944582 -2.9295824 -0.47123784 -2.439844 -4.7741237 -1.5424519 1.9171362 -0.7931082 -1.8654463 1.5233488 1.1725003 2.035811 -0.93547595 1.7745528 0.12545902 1.9455699 1.9789555 9.74726 5.709069 1.0741073 -3.4203973 2.2874603 1.2489038 -3.540181 -3.7607121 -3.597153 0.84398806 6.184254 -4.7241216 -1.2585301 -2.9526498 7.240589 0.8522098 2.334606 -1.9920638 12.869922 -3.2580938 1.9266154 -6.787147 -1.2352402 -1.4976104 3.130366 4.8569455	Methyl uridin-5-yloxyacetate is a methyl ester that is uridine which is substituted at position 5 on the uracil ring by a methoxycarbonylmethoxy group. It is a member of uridines and a methyl ester.
7083936	7.578335 5.700252 -0.5894691 -4.559247 -4.802746 -8.106826 -4.6532507 0.752309 1.9808251 8.99968 6.3761077 -7.3692303 -2.6597905 9.038274 0.5684118 0.33318523 10.202164 -3.5230484 -10.332743 6.457202 -8.745759 -9.838625 -9.010089 -3.110806 -10.009551 4.1048226 3.356298 16.092094 -0.53675365 -7.4888935 0.33653268 1.3930476 -1.604481 7.85625 12.706148 -0.8724812 -2.276495 5.9697313 -5.6238065 2.0924022 -7.2203856 0.28946006 10.166792 -0.19299555 -3.5434852 -2.0527039 3.018866 -0.6086563 -2.3452 6.9270415 6.5258813 -4.2517896 7.0359626 -1.1012675 4.8374777 6.0125027 1.2719665 6.3243318 -2.1485682 -0.61330014 7.3404193 -8.535735 -2.21939 11.705202 -4.5063877 -3.0584946 3.522899 5.294151 3.2656674 -5.9109335 -5.204869 4.444586 -7.7583933 0.051304474 2.7240736 -6.4297953 -4.55044 7.985834 3.215107 3.8728275 -4.247007 -2.9841678 -1.9949208 8.222163 2.8918326 -8.491853 5.911145 -2.9530933 11.733329 -4.953555 4.854433 -0.9302284 -3.2601929 2.233826 -4.0152793 5.3366337 -0.40330407 1.1661475 -4.101849 -2.5551949 2.629532 -7.972088 -10.191685 -0.0043295994 6.286305 5.0794444 -9.066115 -7.1542068 -6.3214574 9.371881 -9.877603 2.5485413 6.394795 -0.039203122 7.8575835 -7.1732 -0.075085044 0.1389297 7.227433 8.295535 5.4302607 2.4972317 -5.429784 -2.3762956 6.369962 -12.064091 11.055443 5.696241 -6.5649147 8.162886 4.8970156 1.8001459 -10.2366495 3.1257937 8.970058 1.5008416 7.2085137 3.415476 10.273349 7.186446 -6.868743 1.2768495 1.4741807 5.3653593 2.5250192 -4.6679277 -6.9048963 7.359896 -5.9396734 1.1097151 -2.528362 -1.4289504 -7.8877 1.6897193 4.6631265 -2.7489865 8.073081 5.3942003 8.081215 -3.289261 -10.721658 1.4226124 -6.9752316 -5.511121 -11.62684 -4.261761 10.688209 3.1910918 -6.8353033 -2.3956537 -1.5335902 4.5716715 1.6087911 2.4160275 -3.337438 -3.3949623 1.9334003 11.123672 -2.636459 0.4493686 -1.5708636 6.4953947 -7.1016045 1.5067531 5.543876 0.34268555 -0.70240873 -1.8971074 4.253275 5.5472817 8.644204 8.9249525 4.4196305 -6.808849 1.4636292 3.925581 6.2497044 2.1957912 3.1151977 3.980165 3.4198194 2.0975409 6.8342934 8.642078 5.3002534 4.398083 3.502382 0.046422742 2.5545127 7.2020144 0.4332828 -2.1896427 -7.0958843 -6.4556465 1.454547 3.4465952 0.2707542 -4.9267945 -0.8142045 -0.48103452 4.245986 -7.0046353 -4.168746 2.1863904 -0.61152154 -8.003647 -5.5916767 1.3488969 -1.5879018 6.7021437 0.20594549 -1.5067887 2.631109 0.4683364 2.540732 3.5686398 6.648991 0.6550398 -0.6620285 -7.51502 -5.8315253 -1.4216181 -4.0985274 2.0034354 -3.8796327 -0.90491694 -1.7050633 4.8564997 -2.922769 -6.1872187 4.9384956 0.940215 -3.5589435 4.5897985 0.51954085 9.072307 6.5865307 -5.0572586 -1.0083333 3.0172002 -5.31124 0.75913715 -3.4493463 0.6302078 -4.0121408 -2.7072856 1.6721117 -3.447494 6.7562327 -1.8224932 -3.2531216 -1.8750119 -1.7527778 5.5426474 10.119716 0.32418185 -0.47730064 -3.8486335 -2.8553066 -6.898544 -7.9444246 -3.807589 1.8169335 -0.46165392 1.6767051 -8.915816 -12.106431 -3.6174004 10.537473 3.5147007 3.9672306 -2.2163565 14.397384 -0.908366 -4.436719 -13.294787 1.578596 -2.602254 3.9402027 5.5374503	Allodeoxycholate is a bile acid anion that is the conjugate base of allodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an allodeoxycholic acid.
91853118	-0.25206864 9.745864 3.3845656 0.8707953 1.3290076 -19.52699 2.8960075 1.4606055 11.404373 4.2845135 0.42326927 -5.9649262 -8.215974 8.208578 4.256306 -2.2265549 5.0726733 -6.077639 -23.132154 11.430931 -6.097314 -13.736958 -11.294633 -4.286475 -10.143203 2.8764443 1.1968364 5.6826487 0.9906806 -4.9932723 0.951193 0.037412465 3.6206973 8.021617 16.308716 0.16462639 -3.174002 9.138667 1.4697137 -1.0459715 -11.214582 3.9279006 -2.7692127 -0.1629959 -4.7732506 1.2951092 0.7475959 4.665252 -1.2717117 16.148525 7.517293 -2.602794 8.582611 1.6165593 14.132028 -0.31486875 -3.9672415 6.985854 -4.80371 -3.0952148 4.288921 -7.4463367 2.071508 7.4055724 -4.807934 -0.10272165 2.671553 3.777448 -0.009105297 -6.3578587 0.8956232 5.061664 -8.999902 5.2170334 1.8337499 -4.353579 -14.396463 10.666794 -1.32274 1.8880928 -5.6693387 -6.920438 -4.4009113 1.4920683 2.2192266 -1.0345029 10.222778 2.551961 7.0444717 -3.6381774 -1.3738185 -1.382779 0.6187235 1.3545945 -1.669371 -3.8026946 9.951851 1.8684933 1.6244779 -3.1428666 8.970759 1.1293945 -13.073317 -0.84288055 7.451553 2.571526 0.9581701 2.2059703 3.2313526 4.3458633 -7.0464034 4.355325 3.8651288 -1.8999531 13.133113 -7.949749 -4.1091967 2.6235113 9.509977 6.7307005 9.413334 2.537888 -14.106568 -2.6703682 4.7064033 -16.445995 14.132644 7.9954453 -10.563285 8.0850725 0.59261084 4.115983 -10.351215 13.57191 20.869265 3.5164344 7.7819157 -2.5584867 13.420128 12.064828 -5.954726 0.6110181 3.2917798 3.8441024 20.177237 -6.3790393 -7.220185 15.063756 -11.985569 3.1733675 10.3827715 3.415678 -10.7639675 2.1511679 -1.037246 7.0862284 17.099222 9.91365 17.139322 -4.6927195 -14.859704 1.6776912 -9.341467 -0.42110145 4.8609533 -3.4072328 26.238354 5.562827 -9.255646 -1.1169096 7.819654 10.652167 8.371396 -3.0467768 -2.9747806 1.1194845 12.119845 9.443849 -0.21968597 0.63714033 -9.716331 1.604424 -8.968169 -0.7736295 2.6108007 -3.0491173 5.052494 -8.334673 2.2587748 -2.3182843 6.0858245 6.0285144 2.9456584 4.6061616 0.34869835 8.134177 2.3092382 0.48498768 -0.8217452 0.96160084 -0.8423803 -1.9601076 6.6359034 11.072444 6.0024943 0.48224366 -2.5634327 0.62275916 1.2303799 9.005516 3.0711062 -1.3749901 -7.4384623 -2.7866664 -4.7723355 6.81293 -2.1386092 2.328705 6.770316 -5.992497 -3.966215 -3.306841 0.021788195 9.001073 -3.2286825 -10.348432 -8.830266 1.8182147 4.284642 1.9909816 1.0748428 3.2184932 2.1724582 3.3044508 -3.7122362 -0.0054017305 11.048621 -1.4657073 -11.000515 -5.543327 -3.7252586 -1.9415362 -1.5780127 -1.027593 9.076563 1.7970259 -0.12749627 -6.719157 -0.82604533 -2.3868265 3.0135307 2.8968287 -5.687425 4.8896804 6.178379 8.641407 -1.0560619 -14.359764 -6.486771 3.9026382 -7.0915985 -5.0098743 2.3648887 -0.1221782 2.6991343 -4.1172004 7.438664 2.4572163 6.7499504 -1.7140838 0.9469998 2.2498271 1.8134967 -2.711548 14.193451 14.163414 -1.2377641 -8.857033 5.462004 5.24541 3.2526712 -4.8363066 -0.693782 -0.62541413 8.068534 -9.352723 -3.9743931 -4.8558702 10.026381 2.450451 2.8987 -6.367837 14.383748 -1.479438 3.5814357 -11.394815 -3.0529037 -2.0976963 7.5743427 4.5895286	Alpha-D-Manp6P-(1->2)-alpha-D-Manp is a disaccharide phosphate consisting of a 6-O-phosphono-alpha-D-mannopyranose residue and a alpha-D-mannopyranose residue joined in sequence by a (1->2) glycosidic bond. It is a disaccharide phosphate and a glycosylmannose.
53262373	-0.23820376 10.230328 4.139969 -4.9474754 -7.1054535 -14.991682 -0.6197731 -0.9815126 6.4008913 4.083272 2.6912909 -3.9189103 -7.4700108 4.2631135 1.0621774 1.5971427 7.1049395 -3.5883653 -19.835247 10.782573 -5.5706353 -15.4491625 -10.7018175 -4.617085 -6.091088 4.192454 3.4704766 7.928901 0.49519843 -6.2419953 3.6861546 -6.577105 -0.20770934 8.125852 13.936333 2.289295 -4.305202 9.6619425 -2.1986074 0.66172254 -10.126433 5.291925 4.2964 -1.8150319 -3.750934 -0.31841677 -1.7914748 7.047405 -5.649063 13.834768 6.0950255 -3.3240619 5.1910977 1.1843629 5.513177 4.9316406 -1.4052671 12.079814 -2.5646641 -2.6997507 5.838033 -7.7749734 2.926293 13.460456 -5.4912252 -3.429235 6.8979783 3.4004033 -0.28250253 -4.4961715 -1.5354419 4.7616816 -7.719288 0.9550994 1.8483679 -2.1802132 -7.3054347 11.307877 1.2793939 4.6444407 -7.9156556 -6.6129346 -1.4519951 4.415285 5.6710887 -5.6014066 7.3673015 2.1007109 11.101603 -1.5850455 2.1017668 -3.3236637 -2.3922472 1.8147745 -0.34026647 4.5973554 4.622086 1.3830032 -4.123811 -3.101965 8.582052 -3.0278585 -10.817095 -3.402801 7.675779 2.8148441 -3.5717983 4.277107 -0.4000398 5.523918 -5.541728 2.2636595 3.5104444 -2.5539637 14.835165 -7.522234 -5.983266 3.9414926 7.822002 6.54501 2.9018815 4.316415 -12.391918 -2.1564188 5.4134016 -12.511196 8.548076 11.08242 -9.1329 6.5478377 0.097697444 5.2347474 -14.380622 10.626915 19.79096 0.51935786 3.6415064 -0.5446669 18.267063 9.135919 -5.548809 -0.36663276 2.7493281 5.5980835 14.845712 -12.042805 -8.2277155 12.610565 -6.768802 1.426504 2.245843 5.424597 -10.508131 3.4119048 2.693362 5.7947226 16.237448 10.713335 12.615748 -5.281118 -12.089914 -2.5193913 -6.9957047 -1.5805607 0.37444004 -2.421154 22.841524 2.8682706 -9.068373 0.9738388 4.7127137 7.040023 6.9026895 -4.3017893 -4.725191 2.8603106 14.739802 13.147622 -4.6597295 -0.989786 -7.7935934 -2.9702563 -11.381845 4.251721 3.4413602 0.5882158 2.2976089 -2.0197115 5.270435 0.9967952 7.806803 7.33774 2.5383942 2.2093349 2.6876228 7.1087365 8.743816 2.34883 3.4577613 1.0677723 1.6069398 2.8844059 6.0568967 11.219779 6.2296653 -1.152964 2.5492454 -2.861873 1.8378509 6.929228 5.9464054 -0.4951004 -6.4703197 -3.8438418 0.5945212 3.9787169 -2.7561352 0.08392878 6.43901 -1.4521935 0.6277929 -1.1437793 -1.6058656 11.259974 -9.044848 -6.995115 -6.4612074 7.185312 0.32723722 5.4312816 2.2124612 2.592931 1.6867925 0.77332234 1.117727 -2.7343445 6.4117985 3.0368845 -11.674456 -9.634317 -1.3666676 -2.0405035 -4.0434074 0.73559475 8.2136345 -1.8842359 -2.5083766 -2.6776693 -4.359016 -1.6770507 7.323715 2.5437768 -4.3396373 5.833893 5.4302707 3.4705272 2.4999614 -9.670712 -3.1102796 3.47491 -7.771125 -5.3115554 2.590296 1.4928808 2.1536634 -4.218243 7.210556 0.41816154 7.627286 -4.8776917 2.1027374 2.5193813 -4.7522593 1.8906901 13.210516 12.681442 -1.5686377 -3.8091395 1.3061405 2.9085472 -1.9007491 -0.7378737 0.87351567 1.5648328 7.7799845 -7.7519884 -9.168311 -0.11951268 10.266527 3.0567977 6.220905 -10.131658 18.98647 -3.383671 -1.4310411 -16.651882 -1.3963951 -5.274685 9.413258 6.9138174	Alpha-Kdo-CH2OH-(2->4)-alpha-Kdo is a disaccharide comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranose (Kdo) having a 3-deoxy-alpha-D-manno-oct-2-ulopyranosyl (Kdo-CH2OH) residue attached at the 4-position. It has a role as an antigen.
629744	0.99035096 7.9987893 -4.3540225 -3.5134897 0.04219252 -4.3598027 -6.301342 5.1423206 -4.543656 3.6229217 6.5805755 -7.2289405 2.9547453 8.632538 2.942625 -3.9303524 2.6249716 2.0115228 -8.27738 4.7780313 -4.055979 -0.21235529 -1.3434684 -5.6906266 -0.80720305 -1.4462035 -0.8639331 5.915469 -3.020006 -5.8719025 -1.7423432 0.19548048 3.146595 4.973021 -0.15696503 3.7336175 3.6309495 0.8490906 0.46220756 -0.12940529 -1.3470488 3.7058473 3.1634119 -3.0651069 -3.7095337 -0.5859542 9.071854 -4.917132 -2.0242703 -0.46133465 6.993116 -0.61622524 2.7787988 3.5631392 -2.623281 -1.2336901 -3.3990881 -7.334388 -5.249285 -0.35540238 0.44275478 -0.15608469 0.11964817 2.667017 -3.691854 2.473593 -2.752625 0.9569677 -1.7579695 2.0484943 0.09047604 2.5661485 -3.09715 -0.74419516 -2.5133066 -1.4397296 -5.2467523 4.6589613 7.6688147 7.016909 2.4326892 -5.084412 2.8591065 1.7966076 -3.1784246 -0.5825205 2.1008327 -0.9384473 6.7727375 -3.6797066 -3.408881 -6.426808 -0.3039441 1.9637692 -0.27872807 3.0843897 1.4213623 -1.5995477 -5.658956 0.850302 -3.1118948 -5.755171 -4.787799 -1.0482434 3.6301842 0.2967625 1.3550713 -5.2028213 0.2003063 3.870481 -1.8116089 -2.904994 -5.4668107 -4.1626205 5.548444 -3.1149318 5.236165 1.6379586 -0.2631637 5.927731 1.0851582 -3.3118253 -5.411218 -1.4565192 7.2619214 -5.7236876 7.116105 4.7927036 1.8317715 3.454769 5.5309634 -0.2697054 -9.530448 2.2859743 6.7940845 0.9029678 -1.3904598 -4.816819 0.8912263 5.944154 -2.1955278 0.85235184 0.5152461 3.8614042 9.919604 -3.9235055 -3.1082802 4.6561 -6.03107 2.0392678 9.139068 -4.5186987 -10.572451 1.2848526 -2.233162 -1.9470713 2.605736 1.1017168 0.7190334 -8.843534 -0.15310933 -2.3341002 -7.8372817 -1.328852 3.9351292 -5.4121804 11.23806 5.1548657 -3.020707 -2.8686826 -0.34557986 -3.6931539 7.8060966 0.15097639 4.5196805 -3.3348484 4.1800704 0.05086592 -3.9455829 1.4120187 8.096787 -0.35164416 -3.3807325 -1.8545059 3.7562885 -0.20095912 -7.1876254 3.668594 -2.7736418 -1.2022903 10.524648 -2.4457972 -1.0991926 -3.158115 -4.981764 -2.9142592 1.5729306 -1.4251575 -0.8338023 -0.8937606 3.1119413 -9.287625 1.2958846 2.3129973 0.9599971 2.6458316 1.6141111 -3.7161384 8.342583 3.825551 -0.36185107 8.703581 4.193388 5.5001616 5.9495525 3.5775769 -1.7199965 4.6419163 -1.825462 -2.5223625 3.969424 -11.813683 -6.8162117 -4.6892204 -8.495649 1.0312107 7.6413593 -5.2423105 2.118318 -3.7278204 2.7149005 9.590113 1.6577139 -2.8660102 -2.1014228 0.51615417 -3.958199 1.6103817 3.0697057 -0.29922846 2.3108082 -8.380407 -4.8319564 -0.11401584 -2.980711 -2.199242 5.076726 1.8502938 -5.428924 3.702263 2.5065641 6.6114297 6.6690598 -1.2104864 -5.002355 1.1460799 2.9717593 -2.9463747 0.3455734 -8.570159 -1.0096483 -2.4460003 -7.6343884 4.73017 -6.875001 -0.52459 -3.1201382 1.4851351 1.0865458 5.6060553 1.9094846 -0.4177891 2.25682 7.8007317 9.451251 -7.016468 5.0366883 5.598634 -0.93266463 -0.90689844 -5.534152 -7.1867685 -4.9232583 6.444055 2.1415157 -2.370787 4.131904 0.12562674 2.260831 -1.1826454 2.3071558 0.40491724 6.41369 -4.1175694 1.9614418 -4.3350654 1.1443813 3.076874 1.0250636 1.6261319	(4-methylphenyl)(2-sulfanylidene[1,2,4]triazolo[5,1-b][1,3]benzothiazol-1(2H)-yl)methanone is a triazolobenzothiazole that is [1,2,4]triazolo[5,1-b][1,3]benzothiazole substituted at positions 1 and 2 by 4-methylbenzoyl and thioxo groups respectively. It is a triazolobenzothiazole and a thiocarbonyl compound.
440932	2.2998676 1.2199539 -0.98120135 -0.31158638 -0.7927604 1.7491455 -1.2879179 0.25637653 -1.8402032 1.3733121 1.6115977 -0.72463065 0.284557 3.3511696 1.0742478 -0.9364946 1.7521063 0.047186423 0.04415641 1.8547115 -1.2021884 -0.24821076 -2.9576628 -0.015611589 -1.316315 1.104931 -0.91038406 2.187426 0.26668832 -1.5574605 0.25379685 0.13938501 0.48678076 1.2255566 2.3111389 -1.0456553 0.68964297 -0.08735329 0.12862009 -0.62994343 -1.4228812 0.8304223 2.6112387 0.20407614 0.22797346 0.73631257 1.7879378 -2.2365103 -1.423915 -1.3275185 1.9929914 -1.5888238 0.33087674 0.090547666 -0.1964824 1.6969899 -0.61494637 0.50623965 -1.2552482 0.074175715 2.2170367 -1.1347888 -0.9314573 2.0569074 -0.56026876 0.7767601 -1.5396026 0.19626361 -0.8826109 -0.6829307 -0.44243476 0.48861122 -0.8869817 -2.024506 0.3499158 -0.33723906 -0.63707757 2.0910912 1.1018822 1.4154716 -0.29956937 -0.69403946 0.094530255 1.9873695 0.10231502 -0.8088222 -0.053713612 -2.177604 3.4335058 -1.131236 -0.49052304 -1.0485916 -0.3341834 0.39923632 -0.67167044 1.8793148 -0.723715 -0.3645817 -1.3486078 0.17045143 0.22984359 -2.779901 -1.2432244 0.35047346 0.6201028 0.7484597 -0.30436274 -1.4195648 -0.7811078 1.7415733 -0.39678854 0.86319214 -0.31588766 -0.37576213 1.5674515 -0.44784766 0.8786225 -0.45181084 1.3102729 2.1869714 0.2763684 -0.6015716 -0.33781987 0.6021557 1.7267597 -2.9861782 2.290724 0.03910152 0.69581157 1.9214069 1.145105 0.29328346 -3.03153 1.018297 2.5880594 0.9933015 1.0512583 -0.53890204 0.9883884 1.858165 -0.16588424 1.3572729 1.3548746 0.72098273 0.28195694 -0.73210603 -1.753514 1.6332941 -0.16522937 0.57614166 -0.41590548 -0.24608855 -1.6863124 0.10653618 -0.22096175 -1.047288 -0.0010515898 0.26065278 1.0708032 -1.7329658 0.09288003 0.2105172 -2.0182145 -0.20134415 -0.53388083 -1.3254865 1.7997186 1.0273684 -0.3289746 -0.15121776 -0.003881514 -0.003078958 0.67330086 0.68694764 -0.08452462 0.5169016 -1.0340798 0.75104165 -0.6609833 0.461527 0.6703613 0.5165973 -1.2651438 -0.8135121 1.0416974 -0.8907777 -1.6554704 0.87530386 -1.214794 0.22682023 2.9625945 1.3269845 0.973207 -0.3120568 -0.4801687 -0.33204478 0.6660355 -0.747946 0.8426193 0.8240091 2.3108993 -1.2299196 1.2001208 1.4252925 0.57954407 1.2421412 0.6592082 -0.39641148 0.34232867 1.5641057 0.05121234 0.7229064 0.3712092 0.3408241 1.7957871 0.33269078 -0.12821567 -0.8070316 -0.5640672 0.59097904 2.4351366 -1.4710371 -0.778041 -1.7214131 0.14794277 -1.1315672 -0.45312515 -1.1736032 0.9515188 0.36477467 -0.664553 -0.26412913 1.7374002 -0.5188663 0.82510185 0.33784938 -1.0496416 0.33890477 0.17963524 -1.07015 -0.5711585 -2.8130765 -2.410159 0.47021705 -2.0605185 -0.0072589666 2.1212595 0.94412696 -1.306106 -0.70244133 0.2876314 1.3826691 2.8441496 0.5312023 0.5403724 1.2863212 1.3652654 -1.0256457 -0.095533125 -2.4651628 -2.2313368 0.9906608 -2.825621 0.29535195 -1.7055154 -0.88014966 -0.16072577 -0.012928277 1.5806192 1.0998037 -0.01704359 0.18253374 0.611856 2.6353457 0.36814725 -2.267966 0.0024530888 1.0094993 -1.2868398 -1.5449383 -1.3144838 -0.92353004 -1.6879455 0.718323 0.5867624 -1.64366 -0.77347565 -0.35132796 -0.27863225 0.8853829 0.6288879 0.3222123 1.1977322 0.30583492 0.47207713 -1.5881054 -0.019544668 -0.13368556 0.2740315 0.8781581	1-methylpyrrolinium is an organic cation that is 1-pyrroline bearing an N-methyl substituent. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 1-pyrrolinium.
5153580	-2.9696965 3.332661 -2.527241 -2.495261 0.39453784 -9.040646 -2.5703301 1.7773147 1.355011 1.3450975 6.575952 -8.175506 0.7284744 11.252243 7.7973228 2.0309842 6.4939265 -0.25818327 -13.394222 4.9176283 -2.8191574 -9.238773 0.7596904 -5.063006 1.6504228 0.9386375 1.3727367 8.922569 -1.6046163 -1.6113218 0.40650994 -2.4825509 5.0486608 5.874164 1.4640188 2.6708517 0.50536156 2.4186082 -0.17004809 -3.35033 -3.2957568 1.5123994 -0.41540426 -7.2302566 2.538168 -3.1312795 7.48054 -3.7376285 2.61116 10.230868 5.4704533 -0.42824858 4.222499 3.0852823 0.14777094 4.214733 -9.776318 -1.9277282 -2.366982 -1.8678973 -3.0932987 -3.3782506 -2.2736661 2.083097 -0.6821132 -3.6373 3.4421751 4.3549886 -2.3453224 4.0428734 4.720761 -1.0567831 -0.5215303 1.1486896 -1.80085 -6.507777 -8.239321 11.145434 9.093519 6.3931713 1.5468533 -4.792598 -0.70289564 -1.0821035 1.3463666 -1.9082913 -0.24970981 -3.515505 10.781645 -4.355595 -0.56189394 -5.5083103 -1.3332481 0.23982577 1.0346825 2.1859844 2.8036442 2.1393085 -5.634876 -0.7092454 2.8038166 -9.097005 -10.362746 -1.2838765 7.756661 1.312879 -2.066917 -2.730367 2.2272596 -2.8314354 -5.515761 -1.4670137 -0.7317052 -0.49397016 8.856705 -5.225824 0.67133594 -3.5623815 2.9358299 8.03366 5.416273 0.3606747 -6.8817286 -3.6808465 8.293178 -7.6768 5.8116055 5.8191833 -6.3241577 3.1922991 1.5527792 1.571381 -9.022186 -1.1421555 12.998849 7.5994787 -0.21612386 -3.4136498 5.9512854 9.000746 -4.030477 -2.308186 -1.6674018 4.9789815 10.673748 -7.308344 -2.6495383 0.68451685 -8.405444 1.0598845 9.106292 -2.260426 -16.625866 3.4008977 -3.9030716 3.4565403 9.718088 0.9591679 -1.5925323 -7.9539385 -4.2950554 1.3743615 -1.0790868 -3.3582637 7.814603 -3.7036505 13.842788 4.473536 -3.7249322 -7.5630536 -1.8011705 2.9905005 7.898289 -3.2457428 1.0075026 -1.3657216 3.5367086 2.2544892 -2.8976305 6.3279424 1.7388165 -2.5358832 -11.599724 -4.4902873 3.476201 -3.9446466 -3.988244 1.7890284 0.18914858 2.26866 3.2447383 0.12616062 1.7348893 2.427649 -7.5196757 0.77289003 5.4106474 -3.7536247 -1.7496575 -1.4561275 2.84908 -9.262235 3.30253 4.616659 -0.81114805 -1.8392067 -1.7138113 -2.638811 4.799504 2.6106222 -0.122698694 5.819281 -0.8593583 -3.770358 2.4947076 0.88346726 -0.7017394 4.295428 -0.29811004 -4.290056 2.8765721 -8.794953 -4.683916 0.7355333 -5.8322635 -4.500465 4.088979 -2.8568933 0.9539427 -5.3024435 6.4037704 7.910815 4.0514245 -0.73604643 -5.2821593 -0.19557178 -2.3526278 1.1154902 -0.3772756 -5.417232 -0.43802935 -6.3945045 -6.4863358 0.38369927 3.8041477 -1.7759687 1.0683084 -0.8138769 -0.9228309 -0.09008069 2.9417446 8.52201 0.4898674 4.2082744 -3.160881 -0.38892362 2.5592375 -7.697932 -0.011088595 -2.901998 -0.60082555 -6.833905 -4.8113866 2.7329266 -8.340365 0.59453607 1.4607304 1.4055076 1.1236484 4.8099318 4.167351 -3.489624 -0.73993325 11.080549 8.9026165 -0.8942508 4.8928714 5.334133 3.5356886 0.053587466 -10.579302 -6.4252405 -4.6011815 6.2538414 8.551039 -7.979172 1.1932257 -1.048684 9.279689 3.012723 -0.9451109 -0.83488375 8.457955 -0.65691936 1.9368726 -7.1284637 5.1005716 -5.233222 3.5266054 3.9417489	Dihydromyricetin is a hexahydroxyflavanone that is the 2,3-dihydro derivative of myricetin. It is a hexahydroxyflavanone, a 3',5'-dihydroxyflavanone, a secondary alpha-hydroxy ketone, a member of 4'-hydroxyflavanones and a member of dihydroflavonols. It derives from a myricetin.
102335043	4.9163446 0.6035685 -0.5322611 -3.1309624 -5.463324 1.2902936 -3.147252 2.2496505 0.41431597 8.915162 5.8108187 -2.392104 1.3135594 10.344458 2.9834085 -0.77408767 13.474137 -2.09316 -7.1825757 2.3705719 -3.903503 -8.077436 -4.9174614 -2.135193 -7.4412436 0.43267974 0.5391603 12.955033 -2.3173819 -4.660631 0.62165034 2.4283252 -0.96161807 5.5046926 8.384842 0.9241647 1.6929853 4.9458985 -4.503478 0.5991573 -2.799193 0.11498976 9.777533 -3.6058328 -1.6601754 -2.1623015 2.5707176 -2.0501966 -0.8793621 3.8185015 4.593948 -4.236003 5.829333 -0.17555462 2.3167603 8.182089 -0.6474182 4.762377 -0.45090976 -0.59136957 6.656199 -5.9521413 -1.3643899 11.006692 -1.1212401 -2.3308663 1.2448602 1.6496638 3.7022417 -2.343426 -3.1450896 1.5610696 -7.0545707 0.7815648 2.8528523 -1.688209 -0.72376907 6.9578705 4.4791193 3.574213 -3.3213873 1.1164554 2.3988416 6.5116134 1.9626172 -3.5677106 3.8229554 -3.5397792 9.535058 -3.1110187 0.6985966 0.98457354 -0.45515248 2.1088874 -0.8375934 3.8354807 -0.15208834 3.158025 -1.8402717 0.6149821 2.3573515 -6.70522 -3.7397227 0.824441 1.3907826 4.248967 -4.203166 -4.9677286 -0.8249088 7.276066 -6.046255 2.4650702 -1.953192 -2.8618546 1.4433786 -3.4254658 -0.99825037 -2.0785515 3.9911716 6.8403873 2.1363692 2.4067152 -0.2803417 -1.370358 4.560157 -9.825276 6.1505666 0.88776237 -2.3125842 8.070523 2.5990853 -2.287637 -8.578239 1.5558503 6.311273 2.4741652 2.052052 3.8069277 8.52586 5.4664583 -6.624514 -0.22893742 0.32176548 4.06749 1.6165683 -9.134858 -5.174333 4.8145804 -7.2306743 1.215311 -4.4150896 -3.485307 -7.818685 5.416398 2.9884984 -1.8385333 1.3921108 6.6186657 7.302172 -3.8492415 -2.535433 3.4620986 -4.3971863 -4.6671195 -7.2401867 2.099388 5.252317 4.4585595 -3.2643118 -2.0999334 1.7753894 5.87415 -1.7931075 0.68263924 -1.6574298 -4.320302 0.86835873 4.865611 -1.9754674 1.6915053 0.5070082 2.3091285 -3.6406748 -0.35059708 4.7125487 -1.3518395 -6.893329 2.6674738 0.7416167 1.660435 6.405627 5.0095124 1.7986239 -4.2687697 4.538124 1.9089527 4.2068605 -3.1711328 2.3518674 3.8263104 1.1840612 -0.6654261 5.055543 5.59417 -1.8564035 1.5638982 2.2855067 -2.3526587 2.4247627 3.1570866 1.1043158 2.0143976 -2.2509363 -5.1380024 2.1757267 1.0432625 -0.067540154 -1.5336338 2.2081234 1.9836204 4.483868 -1.3551916 -3.347578 0.7329684 -3.8256423 -5.133623 -2.4045281 1.6459267 2.0519052 3.1041896 -0.5966962 0.33296412 4.8797965 -5.5589986 2.0407717 2.0035005 4.160406 -0.9366904 -0.9958748 -7.720412 -2.2233126 1.610451 -1.613251 -1.1469152 -3.7693667 0.49059406 -0.377673 2.8791304 -3.7276497 -3.226054 1.1943758 4.3425817 0.5026923 1.7257218 -0.05403194 4.2093997 5.2567368 -3.8951814 0.86018 -0.54532254 -5.563529 2.7191596 -6.0892186 -3.3613691 -3.8451798 -2.117132 3.3137429 -2.0190656 3.7961476 -1.2019691 -1.8006135 -1.7199229 -1.2304001 5.996814 3.6117399 -3.6639862 -2.9823155 3.7710068 -1.2078886 -4.932756 -10.754462 -1.8239828 -4.375382 0.5385576 0.10898227 -4.811203 -8.548087 -1.5656493 7.552942 4.751606 3.5867615 0.59596074 10.774903 1.8875635 -3.7788095 -9.793962 2.090217 2.298025 1.1155523 4.623708	(+)-kolavelool is a member of the class of octahydronaphthalenes that is 1,2,3,4,4a,7,8,8a-octahydronaphthalene which is substituted at position 1 by a 3-hydroxy-3-methylpent-1-en-5-yl group and a methyl group, and by further methyl groups at positions 2, 4, and 5 (the 1R,2S,4aS,8aS stereoisomer; the stereochemistry at the tertiary alcohol was not determined). It is a diterpenoid, a member of octahydronaphthalenes and a tertiary allylic alcohol.
1712086	1.623759 1.1626468 -1.2501876 -1.2818681 -2.9685104 -1.1539282 -3.4785738 -0.3802234 0.3172312 3.3247588 2.153086 -0.10039168 -0.6255048 4.007649 0.9390514 0.4994538 3.6403008 -0.7674156 -4.4422355 0.7541472 -1.0941972 -2.5576324 -3.4930954 -1.7020401 -3.63586 -1.3470148 0.14648932 6.9854536 0.25474653 -1.3713646 1.6375775 0.4876375 0.42997134 1.949315 5.906372 -0.6587581 0.06862232 1.8849999 -1.1161551 -2.5753565 -0.736601 1.6461954 2.562469 -1.0335791 -0.5876534 -1.8388327 1.0588559 -0.8143153 0.59566855 3.0644965 2.8152277 -3.3776128 2.9490435 0.49145848 1.680139 1.4362949 -1.3571672 1.0900209 -1.9477539 -1.5135003 2.3328874 -1.658761 0.0957836 5.644781 -1.7193699 -0.18803868 1.5013304 0.5106666 2.851366 -2.2380438 -0.6835313 2.2798712 -3.9271374 0.31357497 0.43761662 -1.2371746 -3.2667973 4.283011 2.01152 -0.5563852 -3.7127392 -0.34399915 0.047465146 2.8198295 1.350874 -3.440802 1.3534477 -3.3149352 4.759167 -2.1664746 -0.24612558 -0.52381647 0.6257503 0.4369745 -2.6768188 0.7948972 -0.042559654 -0.5559562 0.8856713 -2.3845403 2.635467 -3.287423 -2.9927826 -1.3410252 2.905287 2.4961698 -2.0199032 -2.0419936 -0.8360867 3.1467378 -1.8881679 0.22779268 -0.34997895 -1.2648559 2.9304614 -3.9905932 -1.0090944 1.9570317 3.0538912 2.7750332 0.7831725 1.3511534 1.3978603 0.5227519 2.1556215 -5.9965773 5.3318295 2.2711797 -2.4373374 2.9838595 0.48663098 0.6601292 -5.9628663 4.0450807 3.7831304 0.2761824 1.6977127 1.5365951 4.250938 4.261518 -0.7995305 -0.41053897 -0.71318614 2.586155 1.0840975 -3.9492404 -2.1244707 4.0395336 -4.205098 0.073005915 -2.302728 0.046941727 -3.0528386 2.012199 1.7327862 -1.4628257 2.1648169 2.852702 4.2144213 -2.5138805 -5.311749 -0.06625204 -1.7462518 -2.7520385 -2.4164388 -0.7252036 3.4966238 4.055359 -3.5253522 -0.4963343 0.76134056 3.9535127 0.2657823 0.60352033 -2.0994701 -1.6388971 1.2819626 4.002103 -0.4938265 0.12573014 -0.9774183 0.83437717 -3.13232 0.52343583 1.3893719 -0.314642 -1.1169277 -1.0186633 0.368222 0.0563806 2.0962079 2.3023188 1.7250677 -0.7325413 1.7183499 1.0109704 2.2611074 -0.63134575 1.2654502 3.1450138 1.6036232 1.9063329 1.0745267 3.4666886 1.2216288 0.9932247 1.043149 -1.4591283 -0.2292571 1.0690897 -0.34702492 -0.99451846 -1.102065 -2.7759724 0.94826114 1.717672 2.548934 -1.9560473 -1.5515887 -0.017446548 1.4886175 -0.45786616 -1.3963389 0.17145836 -0.7447586 -0.008095138 -2.0333352 0.31235856 -0.39401466 1.25112 -0.2907076 -0.82342625 1.3626454 0.037404537 0.90435517 1.0602522 -0.07302706 0.32841295 -3.0548615 -2.806167 -0.62904996 -0.34769157 -1.363172 0.26789424 -1.1689534 0.5594945 0.32749423 0.886177 -2.460552 -1.5903022 1.271669 0.16335064 0.99666893 1.4822236 0.43263537 0.94042635 1.9931787 -2.8780534 -0.83518565 -0.32431155 -2.859163 -0.2083998 -2.5814385 -0.6051231 -3.025511 -0.0002670437 -0.2495183 0.15790644 2.0699103 1.222958 -1.4372373 -2.2345724 0.21905576 0.90415514 2.5214953 -0.7090785 -0.23068093 -0.3763994 -1.4755945 -0.16048938 -5.0940733 1.0568714 -1.0719899 1.3365641 -0.3862394 -3.5337782 -3.661607 -1.6463369 3.4715219 2.3177865 1.18847 -1.1307199 4.556587 -0.720406 -0.9903379 -5.114727 0.050046176 -0.29031304 -0.6079515 1.7978895	(2S,4S)-rose oxide is a rose oxide in which both of the stereocentres have S configuration. It is also known as (+)-trans-rose oxide. It is an enantiomer of a (2R,4R)-rose oxide.
5282738	2.1050682 2.415286 0.8967919 -4.443595 0.42005932 -3.4490385 -2.4471464 3.1734028 -4.438109 2.9362175 5.1807313 -5.48455 2.2084515 -1.6509464 -0.44439867 -2.4604218 0.47331655 3.3420389 -6.454287 0.25559884 -2.6620448 -2.5778131 0.8485018 -9.093817 -2.128595 4.3499618 1.0860878 6.9710073 -4.052637 -4.090834 0.14080396 -2.8750803 -0.50024164 4.257805 5.517828 4.550554 -2.2342165 8.221403 -0.73020005 4.8299193 -0.99599946 -5.048081 -0.5026137 -1.4940052 -5.818848 0.8202898 -1.4609411 1.2910058 -0.595505 3.3979013 4.4570193 2.6694276 3.0362887 3.8020537 2.1061935 -4.151829 0.20330045 0.050994962 0.9264227 -2.4291801 -0.6477854 -6.2205424 0.43287322 8.235231 3.0095665 0.7584734 -0.21347916 -0.32737276 2.8443103 -2.681023 1.1819447 -1.2144994 -3.6591372 2.766528 -1.4882151 0.13927889 -1.8605857 4.4270606 1.9590473 1.507303 -4.2459216 -1.1753991 0.36091217 5.6322436 1.2231784 -0.90065825 -0.4715553 0.942653 7.147133 -3.880182 1.6952984 3.6490202 4.2735043 -0.3228584 0.061332762 -0.90611356 0.4862023 -0.8387096 2.3533406 4.254774 3.3406157 2.0367377 -3.5051491 -0.53825086 -5.012654 3.9948165 0.6501047 0.82732284 2.4171762 5.2740445 -2.5590692 3.102202 -6.13977 -2.656747 0.93454206 -0.8435518 -1.8205559 4.2950463 4.1420436 6.6347976 7.598754 1.703254 -1.883151 -0.88004804 2.968517 -9.414341 4.764124 7.0729375 -0.71692836 4.1390047 6.3602858 -4.9449162 -3.7718537 2.7925038 4.557537 -1.5202124 3.007208 1.1304755 8.98517 0.97982246 -3.414056 1.1209623 0.18345077 2.8917804 6.574206 -10.581657 -4.1985807 6.7349634 -4.726362 0.5407142 0.56319726 -0.67831475 -4.5446506 2.1378353 -2.183638 1.8999594 2.8655884 6.026055 9.3751545 -1.2292858 -6.814138 2.1210408 -2.419322 -4.4223003 4.897541 0.49159592 3.7861216 7.0712633 -3.147298 3.8950434 2.2389874 6.399923 -0.7429768 1.55947 -1.8100883 0.19811039 8.565578 2.9908378 -7.1981645 -7.1103587 1.1783149 -0.0057563186 -3.9647193 0.61226666 4.8584185 2.8060968 -2.5399446 -0.09102285 2.6003873 5.017931 1.8952231 7.8079166 -0.8496248 -0.45881206 0.42821077 2.047506 2.6482668 3.2903826 3.850426 1.3089535 -3.6725845 0.08814896 1.9202604 2.1156812 0.33250797 -4.8680267 1.3061173 -1.0559515 0.8750713 -0.35044503 -3.0722804 0.43901446 4.210302 -6.159459 2.0496516 -1.5410976 -3.6905777 -2.6383755 5.082428 -2.4575179 -2.1989188 5.0555997 -4.512803 3.5214138 -10.789476 2.590378 -3.9310362 0.5584512 -3.4490302 4.5913196 0.5781866 1.7117311 -3.0369897 -2.6966834 0.016968787 -0.33591038 6.279639 -0.7546492 -4.0526104 -0.4639042 -1.5229024 -1.8414608 1.6864895 -1.005846 1.4061028 2.3073578 1.1189333 -1.225769 -3.2412713 4.946463 4.357424 -0.37398452 -1.2724301 1.6726626 0.9636973 -2.5536911 4.8642974 -4.272608 -4.228877 -3.4787676 1.0749129 -3.725367 -1.6736996 -3.0844772 2.2911835 0.79526526 2.5531683 -4.1666846 4.6370816 -2.072121 -3.2169702 -2.8708174 1.1171348 2.4087746 -0.9241856 6.9361176 -2.6496782 -1.6177775 4.0962586 -2.9280334 -4.707445 1.1551173 -1.511357 -1.1771554 4.2276044 3.1216369 1.4091254 -1.1845168 3.785563 4.435813 4.9760914 0.9385783 2.9901316 -0.4911444 1.7464042 -3.981839 3.2571616 -0.124721855 2.8144155 3.5232694	2-tetradecenoic acid is a tetradecenoic acid having its double bond in the 2-position. It is a tetradecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
71464660	3.5012395 10.468689 4.401956 -13.64789 2.538243 -17.844313 -4.211954 9.702966 -3.890563 6.148914 8.009113 -16.457949 -1.4442846 -4.0006413 -2.5384147 -8.046758 -0.8327687 6.255571 -23.655363 3.000015 -12.560198 -10.913866 -2.6784084 -24.103275 -8.077036 12.77905 1.3261737 16.619385 -10.534497 -11.497747 1.9530044 -8.535987 -1.4540008 14.07077 18.310278 10.559057 -10.438999 26.054165 -2.1074405 13.534191 -9.304223 -12.655464 -2.3845725 -5.763878 -19.12589 -1.3368883 -5.068462 8.934426 -2.2133849 20.25546 14.994777 5.6083217 11.9512415 9.579888 14.823742 -10.787042 2.0723882 0.45506698 -0.6027645 -5.1239944 -2.8684163 -22.277222 3.1751177 24.14005 6.0064855 2.7806597 1.7532332 -0.62659025 7.278616 -4.789472 -0.30038095 0.5646843 -13.431832 11.756398 -4.921094 -3.1228626 -10.100934 15.654548 2.1872132 6.357466 -15.789356 -6.39164 -1.6141026 13.549525 7.0488663 -2.4769952 9.69778 8.392615 24.245398 -11.925176 4.0250874 9.606405 8.100536 0.16764447 0.4703666 -2.9118264 6.8361897 0.22402635 9.368194 10.584976 12.562411 6.994378 -13.350765 -1.9158906 -12.467052 10.161583 1.386176 1.2894741 4.150868 17.80242 -10.012439 9.618486 -12.78072 -3.079023 6.9090624 -4.293185 -4.1106772 9.6448345 14.840763 18.221388 22.91275 7.2891545 -15.949654 -4.0323734 8.182533 -32.245377 19.94705 22.796892 -2.6226346 13.388455 20.16694 -10.047676 -12.135168 13.962309 21.222609 -1.5538123 8.452603 5.8333025 30.081003 4.223552 -15.45029 1.189002 0.7948022 9.339457 27.385498 -30.45504 -11.540666 23.62913 -18.053339 4.259078 9.179891 1.1648574 -14.737683 6.496834 -8.1941805 8.331604 18.467306 21.473024 32.66054 -3.7809262 -25.813 4.0482583 -12.369716 -14.276343 13.606084 -0.25279078 23.78225 19.342407 -13.57951 12.07033 11.504702 19.931273 -0.83522475 1.8640788 -6.0806293 -2.192519 29.102827 14.584651 -24.372578 -24.34162 -0.13823192 2.598214 -13.791823 3.4990745 13.346184 7.320911 -2.8571422 -0.3402659 10.088604 15.337704 7.7701645 25.44205 -2.9254732 0.73372114 -1.1185005 2.8513124 4.022808 13.589047 9.201 3.264475 -13.495244 -1.5494913 8.498986 13.682289 4.1284523 -12.937862 1.9330034 1.9852027 0.65134573 6.2756734 -7.30648 -3.5300672 5.021188 -17.062714 -1.2468538 2.7691665 -13.177734 -3.6704636 18.845123 -7.54452 -7.229084 9.16045 -11.532944 12.244919 -33.675674 0.35610443 -12.70871 3.5636895 -10.336178 13.863836 2.430445 5.8473206 -9.702725 -9.879738 2.6330798 2.886217 25.519148 0.46365622 -12.767363 -0.674429 -3.6740212 -4.990832 4.995233 -4.6617312 8.8031225 5.1211305 5.0003123 -6.954218 -8.010101 10.4619255 12.1533575 -0.79566973 -5.2303476 4.766311 5.4207983 -0.8954948 11.193812 -18.75657 -12.5663595 -4.203432 0.55225515 -11.776528 0.74324465 -7.2101016 11.758306 -1.5541031 3.5891304 -8.999487 16.409868 -6.872469 -9.06609 -6.6553874 4.3701043 5.9196568 9.502825 24.698683 -7.827741 -10.410503 14.501575 -4.3109527 -9.337818 -3.2042782 -3.8550577 -3.9430861 18.90656 4.2287693 0.24405175 -5.4934406 15.285592 10.143383 18.088081 2.1131866 18.698006 -2.7802742 7.000575 -20.680443 8.51168 -3.8615086 10.861973 11.260978	3-alpha-D-glucuronosyl-2-[(10R)-10-methyloctadecanoyl]-1-palmitoyl-sn-glycerol is an alpha-D-glucuronosyl diglyceride in which the acyl groups at the 1- and 2-positions are palmitoyl (hexadecanoyl) and (10R)-10-methyloctadecanoyl respectively. It has a role as an antigen.
459122	-1.6005994 3.9720566 -0.96958214 -2.0318403 0.51285017 -5.200705 -4.380873 2.6100113 -1.1505796 1.1192882 2.9118083 -4.343268 0.06447378 2.551097 0.21343213 -0.080207124 -0.3740397 1.1904349 -6.1750264 2.8553145 -4.2120023 -1.5344945 -2.73625 -3.159821 -1.6831995 0.96482646 -0.655921 2.669496 -1.8607279 -3.868509 0.55309606 -1.5506544 1.1303643 1.3711009 0.91305786 2.0267534 2.391401 1.2791431 -0.1487059 1.5591387 -2.3563087 -0.23469135 1.1818388 0.07048969 -3.4212408 -0.004756123 1.799299 -0.60177076 -0.96242344 1.2554781 3.4033298 1.0341575 2.2307677 1.7587467 1.0700285 0.15020986 -0.23147756 -0.69465446 -0.9931913 -0.94751227 -0.78694487 -3.6162899 2.5374167 2.7809064 -1.6965153 0.40340105 1.0073202 -1.1136588 0.614142 1.0545859 0.8021488 1.929394 -1.4272808 0.2501768 -2.5608747 0.8231685 -2.245225 1.545872 1.4901077 2.788263 -0.84707004 -0.9199649 2.2629244 1.2849215 -0.48907286 -1.8319435 1.940015 2.2547183 4.467402 -1.4394969 -1.2372739 -2.9022663 0.9216564 0.8387017 -0.4690826 1.6712751 -1.6043648 0.31244218 -2.4231868 -0.08741721 -0.53654814 0.40791106 -2.7926154 -2.9124851 0.44888765 -1.0136063 -1.1338737 0.65031326 -0.82091415 3.1436558 -0.8519088 -4.099056 -2.2863846 -0.7451434 2.311803 -1.289846 1.0113323 2.4903364 2.4577901 2.7676468 1.6562803 -0.42497605 -3.9103224 0.016597215 1.8048551 -2.1411607 4.717635 4.407804 1.0687199 0.93378305 2.1325283 1.5184246 -3.8717906 1.9248474 5.065944 1.2765999 -0.48023316 -0.86400425 5.451843 1.3088204 0.4557411 1.0146415 1.5465825 1.9783841 5.4060407 -6.1465664 -1.1358012 3.231196 -2.9739997 1.1704892 3.424922 -0.88428295 -4.887202 0.3726328 0.61487013 0.94091916 4.0933366 2.3385675 3.0748358 -1.8837454 -1.6490438 -0.035605088 -3.5507004 -2.8796475 0.0130322315 -3.4237647 7.8685226 1.270238 -0.96431834 0.42092502 -0.5610705 -0.5849539 3.4619293 -1.0923413 0.97689956 -1.942931 3.7084432 0.9706122 -2.4300632 -1.9281973 2.0730965 -1.6086382 -3.161624 0.07866916 4.6100698 0.1817568 -2.2473195 0.495054 -0.44486377 0.04340013 6.3097053 0.84041494 0.4016443 -2.2400725 -0.60358953 -0.037155718 0.024540823 -0.7127571 -0.1718376 -1.8607216 0.41498962 -1.6109805 0.6469028 1.0709467 -0.14760844 1.2541883 1.4997247 -1.019714 3.8128932 1.9353889 2.527013 0.9544543 1.5628031 2.7066767 1.3220526 1.3010525 -2.3371072 0.43560928 0.9049711 -1.1137457 0.7931638 -4.0584316 -3.1319966 -0.039091527 -4.550487 0.40732527 -0.8486395 0.22577348 -0.33534497 -0.3450482 0.20529723 3.0706398 -0.13692597 0.2483387 0.24692036 -0.32908407 1.0267808 1.4255359 -1.446891 -0.5990925 0.53305393 -1.7182528 -2.7068446 -0.07631426 2.4468493 -1.2346908 0.9681812 -0.667821 -3.4720771 -0.20953465 4.3262596 2.788223 1.9569423 0.34840336 -1.6132013 0.06375288 1.1724958 -3.021306 -1.7126625 -0.5907449 0.4426376 -0.61310804 -0.9194272 0.43698132 -1.442857 -0.5915882 0.53678256 -0.4812906 1.2757382 -0.12861061 0.093386635 0.048600547 0.45685068 2.196578 6.231058 0.12963878 0.4845396 -1.3498272 -2.6911476 0.30970603 -0.80132276 -1.952215 -0.5200589 2.0557108 3.5456297 -1.2178932 -0.003094107 -2.02652 0.8977257 0.2972616 3.1543536 0.09664947 3.192251 -3.9448352 -0.14348772 -2.33113 -0.72450745 -0.31255627 2.1532416 0.2980346	3-(imidazol-1-yl)lactic acid is an imidazolyl carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has a role as a metabolite. It is a 2-hydroxy monocarboxylic acid and an imidazolyl carboxylic acid. It derives from a rac-lactic acid.
92974	-2.1766205 3.2906358 -1.3848222 -2.6377156 -0.75166446 -6.3903594 -2.660722 1.2146072 -2.2572985 0.23432301 4.61845 -6.0857615 1.015977 3.6882007 2.0179949 0.65182424 0.16039738 -0.009973578 -8.688716 4.0336647 -4.0513973 -4.8033967 0.08046919 -4.392541 0.020708054 0.49586695 -0.03792738 3.8755107 -1.9870999 -2.7051964 0.17748691 -2.1435323 2.248599 3.448064 0.9962859 3.1899266 -0.6893706 1.9795916 -0.20406754 1.6829082 -2.9951422 1.1235323 -0.67411125 -2.8865256 -1.5864365 -0.36223176 3.3685217 -0.5450987 -0.9071337 4.8417377 4.0624375 1.4876176 0.10373388 1.3921942 -0.25510383 1.2695849 -2.1691344 -0.008767632 -0.9205448 -1.8237342 -2.3000803 -2.8432956 1.7263167 3.4260187 -1.9083644 0.47723398 2.4022574 1.3170296 -1.7299526 2.61323 2.3443432 2.516088 -1.7148007 -0.0011198223 -2.3431165 -2.0589206 -3.3805966 4.447863 3.2735858 5.4742255 -0.89638436 -3.159183 -0.063007906 0.9613367 1.0994176 -3.2645795 0.2807637 0.27403802 6.1512246 -0.5944338 -1.122838 -4.6619864 -1.2307012 2.0217876 0.5114523 3.103152 0.6099621 0.07484931 -5.1139164 0.112582825 2.3658798 -2.4316015 -4.550833 -2.9425554 2.840367 -0.96064997 -2.0983946 -0.08825415 -0.08922057 -1.1705389 -2.0839076 -3.8750753 -2.7758546 -0.13864587 4.21707 -2.4643605 1.3209796 0.62796056 1.4385047 3.6399336 0.7426063 0.2784739 -5.5657945 -1.3005552 3.5685835 -2.9569514 3.6022596 5.6713123 -2.7047188 -0.42238894 2.7009156 1.5535676 -5.1231737 -0.116370864 5.893186 1.4536424 -2.6516495 -2.351934 5.4061112 1.1118261 -2.0983403 -0.6338106 0.09162601 3.0171044 7.9863944 -6.119016 -1.6387331 1.5730487 -3.2100194 1.2314134 4.296934 -2.0482981 -8.462994 2.0551825 -0.5831591 2.7379413 5.4451594 1.8976333 0.16385925 -3.9938009 -1.7208787 -0.06788095 -0.7258512 -2.9204664 3.2016697 -2.8961549 8.661127 2.3550985 -0.8881437 -2.4941297 -1.5466969 1.8390427 3.7892144 -0.98621416 0.13923441 -0.67482543 6.109881 1.8892704 -4.1737146 -1.705553 2.7051404 -2.6902585 -6.725956 -0.91437745 3.8185804 0.5857115 -2.994134 0.69606465 1.6000111 1.7834567 4.5133643 1.7192607 1.501902 -2.0359547 -3.6643572 0.9325957 3.4563365 0.08503017 -0.54687643 -2.2669942 -0.6062777 -3.3053145 2.6190789 1.8055557 0.82048106 -0.8250862 0.49760115 -0.9450321 4.163678 1.5011475 1.4532667 2.4554446 -0.46343848 1.0549599 2.3266764 1.196028 -2.8738108 2.335776 1.7945019 -2.0392654 0.86458075 -3.1075485 -3.0576205 0.71313155 -7.0431523 -0.74956906 0.78170145 0.19403148 -1.7687348 0.028915547 2.4059577 6.181077 -0.6661918 -1.4275483 -0.6483425 -0.22623596 -0.506835 0.6301857 -0.81289405 -2.229812 0.2821311 -2.2243261 -1.332503 0.11223362 2.2012486 -2.0820718 -0.9544263 -0.92497534 -2.4339957 1.5874733 2.7994542 4.3675494 0.12238489 2.503924 -2.626429 0.2307956 2.1260214 -4.0966496 0.97039276 -0.5736505 -0.3280861 -3.6396396 -1.9469776 1.5390451 -2.5155563 0.23792647 2.116194 0.74943584 2.69272 0.4093135 1.2734294 -1.156024 -1.0946519 4.6006274 6.2524147 -0.65498745 1.7039217 1.3283726 0.40024024 -0.6449466 -4.6794696 -3.9772918 -1.6930859 3.5430691 5.4212475 -3.276177 1.3896605 1.038543 3.9134207 0.093615144 3.0967526 -1.461464 4.539271 -3.401858 -0.5822948 -4.585768 0.45430756 -1.1670253 2.738523 1.9280431	Droxidopa is a serine derivative that is L-serine substituted at the beta-position by a 3,4-dihydroxyphenyl group. A prodrug for noradrenalone, it is used for treatment of neurogenic orthostatic hypotension It has a role as a prodrug, a vasoconstrictor agent and an antihypertensive agent. It is a catechol and a L-tyrosine derivative.
44608779	-1.3176875 4.234131 0.849476 -7.2443295 -3.1923008 -8.608783 0.00857693 1.5158312 -2.4777963 -0.51145214 4.060359 -6.3031964 -0.12897605 -2.2840939 -1.9907675 -2.48907 -1.7257323 -2.0717642 -7.9628983 4.46441 -6.650408 -5.439192 -2.3233142 -5.056448 -3.7108665 0.9254967 3.584784 2.5563247 -2.2898188 -5.2837005 1.8793396 -3.7242262 -0.33680266 6.01734 4.136533 4.836065 -1.4201254 3.3248703 -0.2158206 7.0115843 -2.0732481 0.32783777 -2.830139 -1.7559481 -6.921217 -0.28536275 0.5708814 2.9363282 -2.5357044 6.176164 5.5708313 2.4348142 -0.37404257 3.223793 4.3743 0.3405398 4.510842 3.0087132 -0.46442592 -3.1532218 -0.75732195 -4.595288 6.8686233 5.1026425 -5.9834976 3.6604362 6.110764 3.4761615 -1.0368087 1.1508698 0.20317462 6.078831 -6.219325 -1.5087304 -3.7759473 -0.5698165 -4.8391266 -0.07963005 0.7512129 6.3031416 -7.156528 -3.3760078 -2.484259 5.17622 4.716394 -4.5509005 0.13020608 4.170964 6.046133 0.54996455 -1.6515278 -1.8558291 -2.1739542 4.476434 -0.45867088 3.4382582 0.990908 0.8860464 -4.4555836 1.5918124 3.2598243 0.7770963 -3.296567 -3.6317945 0.7349603 -4.2694798 -4.3278856 1.8689399 -1.7412763 3.14967 -4.0310864 -5.868329 -4.71355 1.0708023 2.2292755 -1.883665 0.644313 5.338762 2.0769455 4.531597 1.6241529 -0.0095920935 -4.7660017 -0.4211634 2.9301722 -5.215043 8.539548 8.411756 -2.0804327 1.1028941 7.3897896 1.9887393 -6.1770754 5.405184 6.4632998 -1.7753582 -2.7785342 -0.60878086 11.048051 -0.36880657 -1.4990702 -2.5605984 0.78065073 4.432594 8.218001 -9.317516 -1.8234831 4.4006104 -4.2402186 -0.4631357 1.4670424 -0.8561793 -5.3445935 3.5283875 0.46982542 0.01440765 5.721606 3.2182176 5.2701993 -3.8055944 -6.3553047 -0.36689362 -2.2548761 -4.9882016 1.3918267 -5.160885 10.365466 2.5996947 -3.3714871 0.17266318 -2.4572911 5.581884 2.4035213 0.793585 -2.1063893 -2.57375 10.349757 8.974845 -8.121514 -9.895577 3.1161313 -2.4479742 -4.952343 3.8327878 4.887114 2.3757713 -1.204497 1.1613824 3.8847299 4.595072 5.738267 5.205699 2.525478 -4.362395 -0.7030319 0.32972467 4.085705 2.384 1.0018216 -1.5986776 -2.8641696 -1.4474376 2.3557982 4.792469 -0.3481334 -1.5990169 4.4137597 2.276673 3.9138567 3.1782331 3.1292522 -0.8583287 -0.5525133 0.53880847 1.2281473 4.274499 -5.345745 0.8924237 4.132884 0.49527842 -0.19146228 1.8780793 -3.1644137 3.5912561 -7.176092 0.17087638 -3.2904942 3.514626 -5.4257555 4.6644235 1.1470655 3.373725 -6.414333 -2.0417166 3.2862473 0.9296385 2.9477763 0.007241439 -2.5543203 -0.122939184 1.7241547 1.3786771 0.38461697 -1.0158277 3.5264578 -2.775032 -2.4728243 -1.5149329 -4.09055 1.3071342 6.4095154 2.7958546 -0.77682865 3.6561947 -1.9653203 -0.27135238 5.0678344 -2.2700326 2.5911803 1.5248258 0.55060023 -4.5617356 -1.0560056 0.9113908 1.5272522 1.1912239 4.0785546 3.5670335 5.412577 -4.1363993 -0.18049905 -0.40475455 0.5215001 2.2978034 7.0044823 -0.14419332 -0.3332289 0.034898758 -2.3148606 -0.7111674 -3.7405107 1.088083 0.3488254 3.6934462 6.2878075 -0.8738751 -0.42852086 2.0497518 3.1696475 -1.4324746 8.59332 -2.8698356 5.599632 -5.5959387 -2.912376 -7.2207227 -1.7664114 -0.43003523 4.163094 2.169134	Thr-Ala-Ser is a tripeptide composed of L-threonine, L-alanine, and L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-alanine and a L-serine.
124190594	5.115859 5.310456 -2.9184346 -3.942173 -5.4118714 -11.518649 -6.578001 -1.4150853 1.5506946 9.610211 8.549154 -10.897966 -2.35769 13.396492 4.0393634 0.11769127 6.9807196 -5.021703 -12.689024 9.1288805 -13.096264 -10.241883 -10.186994 -3.9672222 -11.599354 2.7147825 1.0722125 19.167809 -3.4399438 -7.049741 1.122193 1.8747993 -3.535007 9.323631 13.675891 2.1464896 -4.460049 5.668232 -8.950941 0.9450034 -5.3269596 1.207554 11.729975 0.6586195 -3.7174904 -4.837334 6.018867 -2.566198 -2.9814558 9.812021 7.206577 -2.6112165 7.8034053 -0.25839245 2.944227 7.9650784 1.6427892 8.4014225 -1.8071305 -2.1475174 6.764243 -10.734676 -2.3137572 12.989724 -6.5472913 -2.0550458 4.5826173 5.5464334 3.0646179 -4.5338345 -4.6533647 4.302191 -6.6349907 -1.697428 3.4073577 -7.8452444 -5.726204 12.709902 5.691662 8.12302 -3.2654133 -1.6022005 -1.8265258 10.3553295 3.9217033 -9.928839 4.174411 -3.1857479 17.437086 -5.6254077 3.5440006 -3.8375876 -4.6042485 3.3591065 -2.4999356 8.081557 0.10291234 1.0954405 -5.763667 0.6369453 -0.88422006 -8.287972 -10.814268 1.2713065 5.578715 3.9300928 -11.364117 -7.77681 -6.096189 9.221329 -13.725041 0.32908028 3.4944897 -0.62165654 6.647738 -5.7979274 -0.5370269 2.0722003 5.92203 11.655963 6.6639757 4.6129003 -5.6301546 -4.043633 9.044311 -13.296972 13.802486 6.656151 -6.8909965 8.417694 7.579584 0.2291542 -10.573975 3.0148215 8.160986 1.343634 6.8444543 3.8084602 10.943018 6.527817 -10.181073 1.293227 0.6682831 5.240889 4.4767365 -8.114436 -7.452452 6.210313 -4.799013 0.30583453 -3.2873254 -5.9810386 -6.2453876 3.0946271 6.169496 -2.6867998 6.577336 5.1319385 8.101006 -3.0172193 -7.538417 2.2899039 -8.557856 -5.0125103 -12.124272 -2.7829516 10.030049 1.8456688 -5.819414 -2.9174783 0.10467383 7.5306816 1.3976969 2.5340998 -4.0863905 -3.776742 3.656283 13.403332 -5.796298 -2.263195 -2.5125217 10.147058 -7.9672356 0.60364103 8.156045 2.8163862 -0.8137252 0.8784782 5.2231307 6.4140806 8.910541 10.749212 7.2803974 -7.0141325 3.069855 0.26375258 9.113773 1.8798285 2.6905017 3.2241848 3.369074 -1.4524627 10.53973 10.184867 6.382225 6.8547673 2.7661588 -0.6296173 2.7903817 7.1869235 -0.59493566 -3.9777482 -8.295195 -5.494536 1.1294147 4.8911715 1.281797 -4.3401804 -1.5832357 -0.938974 3.389572 -7.1096096 -5.8325562 1.407037 -1.0822846 -9.248355 -5.3702 3.9014795 -0.8368171 9.614965 0.40753657 2.156281 4.711123 -1.6027678 4.925587 2.1780083 6.2721868 1.2842067 -2.8597522 -9.74382 -7.3994055 -1.2463717 -2.1761768 1.9370193 -4.835683 1.5747274 -0.04120464 2.6165442 -4.0223784 -6.5801063 3.2467256 3.0819592 -1.4447272 4.5901985 -1.8270766 7.481834 6.6388597 -4.7924223 0.75558585 4.671073 -6.1214433 1.8541269 -4.2265043 1.5334408 -4.748068 -4.472975 3.1400807 -1.7966243 5.8289313 -0.8401232 -1.4172773 -4.719729 -6.423642 9.135356 12.472225 -1.8672507 0.013582587 -2.5095768 0.7190161 -8.932569 -12.410025 -3.1931703 -0.5953968 4.826676 6.3888803 -9.6930275 -11.575915 -1.8417466 13.220355 5.294996 6.3247886 -2.0093517 15.995026 -4.1967373 -5.896254 -14.417481 -1.1344807 -3.580128 3.787712 5.5042825	(24S)-hydroxycholesterol 24-sulfate is a steroid sulfate that is (24S)-24-hydroxycholesterol carrying a single sulfo substituent at the O-24 position. It is a steroid sulfate and a 3beta-hydroxy steroid. It derives from a (24S)-24-hydroxycholesterol. It is a conjugate acid of a (24S)-hydroxycholesterol 24-sulfate(1-).
3045227	-1.4315097 3.95858 -3.3105793 -2.2323978 1.5319724 -4.8070297 -7.6847925 1.8086011 -2.1358619 -0.0116249025 4.8069396 -6.909928 -1.323948 6.511315 0.29110265 -0.4337787 1.0054314 0.15588155 -9.343343 4.2978945 -5.9771547 -1.751667 -0.42057022 -3.6130733 -0.4170342 0.3484174 -1.4859368 4.311774 -0.5528617 -3.5433362 -0.0315641 -1.7049401 2.9469838 3.7063348 0.008889284 2.6857638 3.0128412 0.7841172 -1.0718431 -0.65338814 -2.2103717 -0.0965451 0.69433916 -3.8879516 -2.8540468 -1.1378887 4.870286 -3.5242505 0.28295478 2.068907 3.6999474 1.0683365 2.6502285 1.8832436 -1.4361712 0.33006996 -1.3122137 -4.089226 -3.3166392 -2.1890705 -1.2283319 -1.5517371 2.2400198 2.868926 -1.9520239 0.49557132 1.503927 2.123818 -0.8893469 2.1397514 0.9568038 2.9854333 -0.8674196 -0.91266406 -3.390828 -0.57084006 -0.25889486 4.640034 6.151824 5.3145704 1.1444412 -1.7509758 0.18820654 0.20243022 -0.11506933 -1.6422313 1.3330882 1.665311 7.766593 -2.296217 -3.063416 -5.3123994 0.057485193 0.36666733 0.098603986 3.4918506 -1.1524297 0.78693336 -4.373858 2.4866643 -0.028393239 -2.0438435 -3.1684992 -1.3557659 0.8921896 0.027208462 1.0726949 -0.10711217 -0.94598746 2.1542397 -1.3899261 -3.7445323 -2.5586305 -1.296713 3.8936534 -2.8747 1.7042222 1.8851128 0.57212 4.20463 2.9332747 -3.3063498 -4.9907656 0.32840475 2.3396187 -2.4852166 4.8820944 5.0681553 0.46820858 0.6807905 4.853314 -0.7851269 -6.6994042 2.5162315 6.6675806 2.37223 -1.4311258 -1.609062 2.7416596 2.9036202 -0.8890571 0.12927632 0.44545954 1.482489 6.217309 -7.035792 -2.8099597 3.727225 -4.74617 0.89437646 5.2110085 -2.7367187 -6.74754 2.0326939 -0.9343111 0.13556406 5.045809 2.0625532 -0.62490577 -4.5103292 0.03210695 -2.1717153 -4.5555463 -3.5304797 2.0153246 -5.1316977 8.501485 1.7747751 -0.9175009 -0.9248339 -1.757202 -1.7995471 5.8440413 -1.5491043 3.350186 -3.6079893 3.830187 -1.3221241 -3.7445576 -0.7132534 5.3587704 -0.09653539 -2.7202578 -2.185958 6.1998854 0.68510705 -4.31562 2.5760787 -0.13346408 1.2408413 7.3684425 -0.152906 -0.9467902 -3.1071494 -3.1313703 -2.1964169 0.40500042 -1.644868 -1.5885612 -1.1144776 2.8327873 -4.3165417 1.4447691 0.50961864 0.10570054 1.769083 -0.526965 -2.5451124 4.505121 0.57982683 -1.4299623 4.178193 1.5429534 3.322458 3.3411694 1.5137348 -1.4091328 2.715746 -2.8246205 -1.1603513 2.6763902 -7.488623 -5.327905 -2.6694217 -6.08486 0.53025913 1.6926512 -3.77493 1.2778659 -1.9977409 3.166314 7.5863647 0.8207711 -1.4837769 -0.90536386 0.55235165 0.7899382 2.9312956 1.2350736 0.3747092 0.8606839 -4.4134483 -2.801032 2.3460832 0.28579402 -0.52728283 3.3611648 1.4551214 -4.386468 0.52410764 3.149642 4.2811413 4.751362 -1.0996019 -4.815459 -0.5545554 1.9935458 -2.5781906 1.1907694 -3.558507 -0.1519396 -0.6858766 -2.2947745 3.9651365 -3.6305494 -0.5158595 -0.4561003 -0.3258174 0.64162606 2.393079 2.1217723 -2.368547 0.78397256 4.5779314 9.400612 -2.4786484 2.7745504 2.146355 -1.8859076 -0.6921861 -4.7518854 -3.7555208 -3.0673552 4.6222076 3.3135939 -0.567039 0.99005437 -1.8764055 1.5584681 -0.7341021 2.1405852 1.5777564 4.753374 -5.1713 1.9668689 -3.8191407 0.02817531 2.8410413 0.31887352 1.8766944	(2S)-1-(6-chloro-5-fluoroindol-1-yl)-propan-2-amine is a 1-(6-chloro-5-fluoroindol-1-yl)-propan-2-amine that has S configuration. A selective agonist for both the 5-hydroxytryptamine 2B (5-HT2B) and 5-hydroxytryptamine 2C (5-HT2C)serotonin receptor subtypes, commonly used as fumarate salt. It has a role as a 5-hydroxytryptamine 2B receptor agonist and a 5-hydroxytryptamine 2C receptor agonist.
52921882	4.6255984 10.047832 0.6765081 -7.999579 -1.8610535 -9.8565855 -6.1954126 4.515221 -11.106516 6.963772 12.367103 -10.624571 5.5876036 2.1149933 0.89498305 -6.7237253 3.7156787 4.2512565 -16.86248 5.862559 -4.976416 -6.429367 -2.9101121 -11.774553 -5.9611874 5.8653026 5.505715 11.381649 -6.9603186 -9.972483 -1.4666536 -4.7957125 -2.3431382 8.665217 13.583265 9.38597 -1.9677225 8.449138 1.2941527 7.4861827 -0.058356315 -6.851561 -0.3486049 0.13179818 -11.004659 4.9540377 -0.7603402 2.123993 -4.7591686 3.528708 9.232639 6.2990437 4.3418293 7.3042164 1.8861858 -4.057028 -0.40058908 0.9893104 1.9870998 -6.589789 -0.7952858 -10.877957 2.0491366 13.793686 -0.3197885 3.1768873 3.7190607 0.7961206 2.9504259 -6.871418 7.4261813 1.8209871 -7.5463157 0.63335294 -4.019534 2.1110811 -6.0387435 6.9593296 2.124443 5.982104 -7.1288466 0.035962075 1.646035 12.444102 2.875729 -3.5584333 -3.0247564 1.1062583 10.9458885 -4.7333117 2.3789124 3.0971384 6.4665837 0.7673317 -1.70333 2.0878592 -1.3544072 -0.85459226 -2.1359248 3.8707938 6.167043 2.7200801 -6.308225 -3.5824397 -6.131055 4.4092607 -3.1159286 3.987877 2.2416208 6.495782 -4.82178 -1.9218022 -12.729343 -5.528476 -2.297176 -0.5425204 -6.045027 8.54553 6.884314 11.700816 11.119347 0.78782564 0.23880273 1.1221019 7.1364646 -15.959273 11.707667 13.031071 -4.7628756 6.0625625 11.605632 -3.576238 -5.693547 4.609199 9.692531 -6.61803 0.29103953 1.0494913 16.48676 2.9600272 -2.7092626 1.1256969 4.9821877 7.4570775 12.782234 -17.162899 -6.2058687 10.174626 -7.5452456 -0.5696841 -0.87404925 -2.460993 -11.237658 4.7172503 0.57617944 -0.6054901 1.5660574 10.476712 14.101211 -2.979284 -12.273032 7.1825247 -0.92760164 -6.959738 8.032449 -2.411135 8.56919 11.193474 -3.2720213 4.9067245 -2.1161578 10.490584 -0.12729248 2.475011 -3.2386868 2.5817769 17.850033 5.242644 -8.824143 -9.700258 4.302199 -0.20865373 -9.778122 0.18879285 8.735365 6.0433135 -6.634639 -2.684986 5.0752625 7.23721 6.349135 13.2566 2.086386 -6.531937 2.4094267 6.413016 6.946065 3.86734 7.4368534 -0.016179606 -1.1737834 1.7066138 1.9610355 0.5113289 2.4788876 -5.1999803 2.3072975 -5.38706 6.2609215 -2.0696685 -0.4513002 4.0334096 6.848171 -6.3735647 6.236045 -2.1199062 -2.7982144 -5.705133 8.569312 -3.2725463 -3.6896775 10.132853 -6.188756 5.3991714 -18.437967 4.783403 -9.057757 0.0743155 -6.517954 8.092399 3.8707488 4.9346404 -2.32458 -5.467864 3.9255931 -1.7968448 7.2064095 -4.022051 -7.3186545 -8.6966505 -3.1151524 -2.110084 1.5346913 -4.5613246 1.1107631 3.7918453 -2.709979 -2.2588382 -6.9191422 9.1671295 9.937881 3.1900096 -0.6855423 3.6689003 1.7088488 -5.370134 11.621544 -3.7813988 -8.130159 -4.7065353 5.0182323 -8.405006 -4.0826783 -4.1511292 3.244434 3.8582542 12.121904 -2.2644663 10.954936 -3.6276379 -4.9779553 -2.5993967 1.8320479 3.968525 2.9267468 11.273836 -1.3825129 2.2610664 5.1288133 -5.5212646 -9.501314 5.51589 -3.1841507 3.0319564 10.205709 5.812449 0.75226647 -0.88724846 9.495553 6.824299 10.8653965 1.7013938 5.6419773 -3.4736168 1.2097896 -4.6900797 1.2095528 3.0417702 5.637373 3.421415	Eoxin E4 is a leukotriene that is the 14R-(S-cysteinyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has a role as a metabolite. It derives from a (5Z,8Z,10E,12E)-icosatetraenoic acid.
49859599	10.65596 24.827936 7.8004127 -11.835753 4.814509 -25.894447 -9.015966 15.969077 -2.3446548 19.251104 26.054432 -16.520878 2.344357 9.035918 7.493763 -13.473572 9.378011 5.077244 -38.0008 12.70774 -20.43313 -17.656363 -17.211891 -22.026205 -20.66134 11.985962 5.417443 25.720495 -11.376368 -19.090057 -1.0285085 -6.792995 -0.81717145 18.062683 29.418724 13.249325 3.6763299 25.185532 -0.65447354 8.895194 -11.067714 -8.444804 -5.3155007 -9.243824 -22.99691 4.212613 8.09607 0.99897957 -6.666639 9.8230295 28.321833 3.1493008 19.721632 14.496336 19.909908 -10.541104 0.9033996 -1.2575068 -8.748165 -15.219346 6.4058013 -18.332827 6.9588656 21.724731 0.51486427 -0.06979554 9.18539 1.0035169 9.352353 -6.7631407 3.9554791 5.3452044 -21.578003 7.986846 -2.5396938 5.3441267 -20.076769 13.555616 9.9339485 6.8152056 -10.828675 -9.147155 0.8671629 15.386225 3.81481 -2.2282941 11.101765 7.567889 23.465826 -15.564054 -2.0789082 2.0581138 13.796283 -0.12231262 -10.019446 -0.6753385 14.0775 -0.2424342 7.471368 6.941969 12.543473 9.481199 -14.371978 -1.626766 -9.195711 1.7112858 0.72035986 -1.88373 12.428041 26.538336 -21.811777 -3.2164867 -20.77017 -6.435604 13.800805 2.619854 -9.416721 5.5087123 18.872955 19.6595 30.271755 -2.9936345 -20.129097 0.7554483 19.407894 -38.496872 34.482548 26.296684 -6.112488 29.08775 20.351732 -7.285855 -19.603764 19.137583 29.86053 -2.0202405 11.217435 -0.48632193 33.884068 18.36336 -2.8320553 -5.896198 6.902822 19.504911 32.096947 -33.520817 -6.923334 33.140118 -28.697126 0.8522316 12.964436 -0.48744166 -30.156576 3.274604 -7.2069907 5.826515 16.467474 26.33646 32.917942 -12.968865 -21.411064 7.967649 -20.881578 -14.480298 17.038427 -10.393003 26.04386 19.875813 -20.61857 3.7058578 7.354592 17.097195 10.037234 -4.0648966 1.4144235 -5.18601 31.41976 11.069227 -4.206304 -9.243533 1.724162 2.4463 -9.415615 -3.6438658 16.966463 2.233749 -5.947215 -4.3616047 6.9454083 5.191216 14.422334 21.279804 2.4069853 -4.4617248 -5.006614 9.03005 7.3375697 -0.2709304 1.9102482 1.0346556 -8.916939 -8.83579 12.779532 16.283503 5.6092706 -0.68464047 3.1885958 -7.146795 15.483722 10.258498 -1.4475241 5.5821958 6.103192 -4.684391 2.2596564 6.7589955 -2.6010773 1.4833349 17.751478 -3.7659411 -5.3788033 -0.0069907336 -13.619328 9.688669 -29.046633 -6.255548 -10.1761055 -2.4333727 -2.748582 2.251814 2.531449 13.834527 -5.767219 -10.917745 4.2372165 2.0398018 26.19575 -7.729038 -7.6501303 -9.701449 4.855793 -1.5292374 0.26243648 -9.17975 11.703389 3.6785347 1.4818356 -5.609116 -6.4944305 10.300887 20.517239 8.324502 5.2024946 1.5647212 1.5093746 3.4388342 12.906886 -20.922144 -12.264103 -9.279547 2.8668978 -11.527073 -6.585388 -6.477719 8.840828 -2.4319701 10.585413 0.6504528 16.66011 -8.174933 -4.765789 4.2649736 13.632648 1.0888736 19.222456 15.825227 -0.85568786 -11.150509 7.5439715 -0.96171737 -3.092108 -1.2679437 -12.030548 1.9401258 19.198565 -1.1884933 0.40455794 -12.038195 13.269615 2.4778574 19.55069 2.4330719 17.600674 -6.8257184 8.175159 -15.905257 -0.5355055 10.534414 5.7538548 8.486157	(5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of a (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA.
5317592	-3.677607 2.680327 1.0571184 -4.341391 -0.37927282 -8.272701 -7.5668902 0.32887626 -3.1657088 3.7170877 10.976862 -10.298532 4.1379905 13.251419 7.75711 -1.6271075 6.3001933 2.5796728 -13.392326 6.961397 -2.5705547 -4.7930355 2.1664803 -10.06442 -1.9554383 1.5399387 0.73518884 14.228569 -4.604053 -3.0498755 1.0540498 -3.0383515 3.541863 5.798029 2.9901462 6.1584897 0.6753147 4.8644037 1.089146 0.0074370448 -0.47411558 0.94866407 -0.9173408 -8.46891 0.6778047 -5.8186255 7.227181 -6.194692 1.5855145 6.409355 7.4415994 -0.70741665 4.2052956 5.2611194 -0.46526346 0.96447885 -5.396894 -3.4718225 -3.2634454 -3.0437846 -4.872078 -4.405595 -4.21799 7.4206777 1.8146672 -3.527978 1.1990976 0.32574388 2.9676116 2.207605 3.6643646 -0.015263081 -2.5587184 3.0140893 -3.375836 -3.1378284 -8.96789 11.5883 8.372975 9.076037 -1.9407128 -5.282128 -0.20562041 1.1279727 2.4044864 -1.544671 -3.9589746 -4.0727844 12.7872305 -4.299847 -2.3238685 -2.5135264 3.7298894 -0.3514949 3.5673804 1.4661102 2.5030224 0.45960376 -3.18988 0.10043678 1.772665 -6.671536 -8.067301 -4.5674143 1.4553471 4.6788774 0.5891567 -8.958824 4.265705 2.7725039 -4.82794 -2.5373263 -9.421466 -2.1598694 6.758809 -2.7810795 2.072068 1.2786987 2.069673 6.9765077 7.7877216 0.16171406 -3.1337895 -1.059898 9.541036 -13.306017 7.89673 8.13226 -5.673428 4.0217505 5.678736 -0.73464763 -9.810837 1.6555896 10.602496 4.063643 -1.1870507 -1.6967764 8.694604 7.8092866 -6.074881 -0.7574116 -2.2291846 3.8262708 10.475329 -13.649455 -3.1386678 1.8691376 -7.6335306 3.908945 7.314878 -3.3363202 -15.504964 3.0913477 -3.5051463 5.53121 6.1835904 2.9525104 5.993846 -8.280324 -9.384622 2.4331796 -1.2362369 -4.613748 11.70492 -4.0855646 9.757984 8.673862 -4.1505036 -1.7524259 2.110879 4.571253 5.0647974 -0.26980856 2.6077075 -2.1999626 7.7570143 3.8396986 -8.485975 -1.6716826 7.1092954 -1.5540051 -8.870533 -3.593953 7.5201163 -2.0966713 -7.4934673 3.6641335 0.4412217 4.486753 4.0029373 1.1315225 2.136907 -2.2302647 -3.91799 2.0204325 4.1158967 -2.1672878 2.6014807 -0.9116241 0.78124034 -5.119941 4.0617 3.178476 -0.47369793 -2.4142542 -1.829198 -0.79852515 5.7605224 2.8235826 -3.7323036 6.125911 2.584825 -4.478814 4.845653 -1.1846234 -3.0931785 3.5651603 2.7491066 -3.2409682 4.06906 -4.6887407 -8.008058 2.1149137 -10.381121 0.26657367 5.8784213 -1.2189364 -1.7112767 -3.638754 4.054032 9.776235 -1.1618631 -5.409602 -1.9009223 1.5634648 0.42027697 -0.7423698 -1.1218643 -2.1760468 -0.22199713 -3.9993856 -1.8026916 -1.8440107 2.009934 -0.9936985 2.245728 -0.75039953 -3.0496898 4.157829 1.5330306 5.608104 4.7920985 0.77024204 -3.7312467 -2.8296204 3.6628296 -6.884446 -0.34701538 -6.5522 -0.3388304 -7.4980874 -6.088524 3.3711746 -5.162039 1.4849677 -0.11234871 0.9262972 1.7216763 3.3238235 0.47626185 -4.2518096 1.7304083 8.997453 8.803439 -0.9784306 3.555819 5.5616074 4.117079 -1.5509027 -11.511657 -4.5664744 -8.955649 5.6798983 9.024767 -2.4595428 6.5350695 -1.3841035 8.034956 0.9030417 2.63152 2.3006027 7.742357 -3.0422661 3.085903 -3.782368 1.237122 -2.2300472 2.9409428 7.362924	Gingerenone B is a diarylheptanoid that is (4E)-hept-4-en-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 7. It has been isolated from the rhizomes of Zingiber officinale. It has a role as a plant metabolite. It is a diarylheptanoid, an enone and a member of guaiacols.
42609788	7.04739 12.841555 -0.20758861 0.049606204 1.7672145 -11.9948015 1.9565907 10.487056 9.7385435 3.1410592 8.222046 -6.439055 -2.3368382 11.860479 1.1506988 -4.292946 4.0023904 0.40602186 -17.953339 9.319981 -9.266191 -11.287655 -10.371353 -3.1697133 -9.165003 0.9504386 -1.3581123 9.0527935 -3.6518142 -7.835521 -2.1321433 -0.40065545 3.1395702 6.6901965 11.726733 3.5759735 2.951372 7.489306 -4.0230885 -2.0809233 -5.827341 4.3870173 0.14102076 -6.685145 -7.3403935 3.1500247 5.304931 -0.6211028 -0.007338509 -1.3943979 12.816215 -5.5858436 6.141048 5.5920506 9.021426 -5.4155726 -2.7478917 -4.542888 -9.458215 -3.5034184 3.4166362 -2.0149453 3.399447 6.432256 -2.591043 0.95980024 2.2770214 3.5187736 5.3956795 -2.972028 2.529323 4.282499 -10.881728 2.886846 -0.044937447 -1.2409285 -11.918484 6.25186 5.0141506 3.6535077 -2.7915993 -8.680691 0.7919781 0.97813314 -3.8080819 -1.6317548 10.647626 4.825793 7.824738 -5.3673553 -2.733555 0.698938 2.811783 0.27250925 -7.669152 2.8656905 10.233854 -1.9447552 4.239118 -0.8974968 4.6775646 2.1948113 -10.794049 -1.7717106 2.2548478 -2.021029 2.0982683 -4.8548965 3.4167457 10.417452 -9.228618 -2.9133742 -0.92031825 0.058480144 11.983781 0.22905296 -0.88815546 -3.923743 8.125477 4.2091928 10.8573675 -0.7648258 -17.79965 -1.6731765 6.767441 -13.951846 14.4386215 7.944309 0.51081944 10.62369 5.2673616 2.2167234 -12.94913 9.162946 16.484732 1.8439627 12.802717 1.4132913 11.370333 11.553555 2.1337125 -2.7989273 -1.8361418 6.26071 16.221102 -6.4881496 -0.9327835 16.733145 -9.140067 0.871096 8.86163 4.28524 -18.171412 -3.369474 -0.350929 3.9713142 11.795298 10.9509115 7.9483905 -4.694367 -6.5938287 1.4063102 -16.942444 -1.8507731 3.4882667 -8.927251 15.551931 5.131333 -11.493907 -2.8574257 6.177164 6.6665554 7.7652593 -5.2869406 -1.97615 -4.373758 13.807689 6.6352434 8.428951 3.8278704 -3.6239977 2.45311 -4.4783792 -1.8372588 2.8713171 -3.209441 0.6932212 -1.7416015 1.3134837 -3.135014 6.23743 8.270288 2.166641 -1.3082743 -6.02604 4.461543 2.641735 -4.292622 -6.373238 0.95192385 -6.473396 -6.501583 6.235655 9.637477 7.021517 5.2946544 0.40478975 -3.1620781 6.812851 9.018962 2.9420404 0.40909785 -4.037677 4.105831 -3.4286075 2.424346 0.7239302 4.5069056 6.434481 -2.4411662 -4.8611093 -7.3350663 -4.474153 2.6835072 -5.72945 -9.520835 -2.799893 -3.7440627 0.73674625 -4.281196 0.31368202 6.8779097 0.9458691 0.7665144 -3.1345453 -2.471538 8.609662 -3.2322707 -2.2621274 -3.8122988 3.1877217 -4.8083434 -3.8506062 -3.9457219 7.192056 -1.7984914 2.240439 -0.6340252 0.08111781 -1.2921609 4.275874 4.1607256 2.7616534 0.68779343 0.8312114 6.4558244 -0.44814146 -10.688372 -3.174948 -0.514654 -0.9230751 -1.8149867 -2.04958 -0.24934904 1.809685 -3.907004 0.9642799 -0.5583651 1.5853044 -2.0938885 2.2000232 4.47155 6.0350866 -5.457689 11.533281 5.465991 3.274287 -9.344535 0.5989051 2.7713704 3.8263223 -8.349527 -7.7986903 0.45719036 5.5540395 -9.430188 -1.4533068 -4.792049 4.016076 -0.736187 2.498868 -3.1981146 10.672129 -6.0517306 1.8140523 -7.0301743 -6.254474 3.316817 2.630169 6.0486717	DTTP(3-) is a 2'-deoxyribonucleoside triphosphate oxoanion obtained from thymidine 5'-triphosphate by deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dTTP. It is a conjugate acid of a dTTP(4-).
59190723	0.9313439 8.125414 -5.9232826 -4.7236953 -1.3133649 -3.3470557 -9.507253 2.4769366 -1.8336055 1.5042903 6.42568 -8.380086 2.4845266 13.687318 2.3373625 -3.3010728 5.128383 0.7535521 -11.6998625 5.7904797 -3.1188188 -1.7137139 0.59353185 -6.1461787 -3.0252671 -0.9807196 -1.9639184 8.250929 -3.2827933 -6.252342 -0.7528013 1.6397779 4.307721 9.12941 2.4895666 7.1414113 0.617609 2.7566578 2.1117992 -0.97700393 -0.98952734 1.8568146 2.4336417 -5.7457795 -2.8888154 -2.6593087 9.476196 -6.7441387 1.230913 2.4251814 6.239269 -1.2727876 5.1199465 5.544395 0.17499414 2.165903 -1.0732362 -6.6489825 -5.975018 -1.7773212 -0.57857645 -3.0586982 -1.6631508 5.744452 -3.457361 0.044171274 -1.1565844 5.5792756 -2.510074 3.208703 1.7245691 3.228377 -4.463682 -3.347527 -2.7745578 -1.9920048 -6.1532454 8.811328 11.228452 10.230309 1.6060624 -5.351072 3.3482044 4.3121405 -0.713867 0.4575132 0.9979205 -0.043239743 10.416508 -6.963018 -6.856072 -5.858921 1.884045 0.86739033 -0.41339087 5.1273904 0.98879296 0.5460304 -3.351531 1.6410868 0.37907723 -10.514127 -7.3583364 -2.973316 4.002552 1.0857954 1.0158345 -4.8012605 -0.5414917 5.1322966 -3.1211374 -2.397322 -7.6317024 -7.417411 5.6420794 -3.90764 3.7286453 1.3442879 1.0731882 6.676892 4.361385 -3.5587518 -6.2851973 -2.60105 8.122009 -8.52133 11.138462 2.483655 -0.27223295 4.901335 6.003913 -1.2692553 -11.174366 4.222618 10.894487 2.797242 0.16328898 -1.4751318 6.3605328 9.579813 -3.4123282 -1.498658 -3.7239656 3.1062732 10.127882 -8.257281 -5.8003407 7.433257 -8.703328 1.8800288 7.9849977 -4.1270266 -13.447664 1.9863122 -2.7584805 -2.7962363 5.125059 3.8610463 1.2965167 -10.847927 -2.6378756 -0.03554967 -8.801053 -2.5475457 3.8891072 -6.3130794 13.780964 7.737721 -2.7670274 -0.68623704 -0.74094844 -1.7057086 8.978856 -0.4277639 4.2607327 -4.023639 5.0844116 1.8386313 -2.412706 3.0907483 6.7519484 -0.47882432 -3.9549959 -3.9948492 4.271114 -1.636134 -9.803505 6.9646435 -0.7789743 -0.14832275 11.9038515 0.4298473 0.12459807 -4.29818 -3.5514288 -3.5549958 1.558083 -3.9938707 0.5247262 -1.7529302 2.8676937 -8.455677 1.7399542 3.4572504 -1.1400164 4.320022 0.20766485 -3.1594412 8.14916 3.7648482 -1.423748 10.587036 5.975863 5.1369057 6.894307 3.6729894 -1.132477 4.731653 -2.0937626 -0.85933524 3.9704602 -13.958863 -6.971817 -1.9568868 -10.404574 -1.584057 10.70955 -9.179365 2.7670436 -6.543931 4.4860806 11.309989 3.1448166 -6.524804 -0.44632486 2.8278644 -0.056415506 1.3251843 1.8698308 0.5160698 1.7002044 -7.5270724 -6.371425 1.7149088 -3.6742773 -3.739838 8.144496 2.5270567 -5.289722 -0.19519646 2.7360258 5.479811 5.0389977 -3.668374 -3.826121 0.655205 6.1428065 -3.492334 0.94357216 -10.685982 -0.1336842 -3.2465658 -7.819231 6.5327935 -7.447811 0.08081567 -2.6407566 0.5123256 0.4116287 5.7849355 0.8310798 -0.41958517 4.1870294 9.655391 11.290635 -8.15622 4.0202165 5.0665736 -1.0343618 -2.7165458 -9.487487 -7.058272 -4.832621 7.8236547 3.3483026 -2.441693 3.865599 -0.50473464 4.713659 -3.179163 3.4663503 2.0147092 8.141487 -5.318432 3.6884975 -6.334488 3.1086574 5.7722507 -1.2064986 3.7659085	MS-417 is a member of the class of thienotriazolodiazepines that is the methyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. A bromodomain and extra-terminal domain (BET)-specific inhibitor that belongs to a group of thienodiazepine-based compounds It is a thienotriazolodiazepine, a member of monochlorobenzenes and a methyl ester. It is an enantiomer of a MS-566.
44558867	3.873631 8.249714 5.6212587 -10.489234 7.555435 -3.9176164 -1.3901659 8.723029 -5.6818814 7.5342326 9.923733 -12.649435 -2.4850657 1.4772933 -1.893419 -9.275855 -3.5269046 6.863745 -17.261982 2.9962273 -9.916826 -8.453737 -6.170274 -19.210539 -8.186635 12.3605385 -0.7868114 16.54035 -10.210058 -8.707715 0.03494408 -6.9464583 -0.6888089 8.69405 14.405204 7.6200194 -5.399204 27.593777 -6.8362455 6.0962815 -8.192372 -14.006774 -1.8649383 -3.6564648 -17.304625 3.2713256 1.4274803 1.8064909 -0.669711 9.844585 11.172952 -0.17480597 9.246152 3.2962737 6.882175 -11.69954 0.98555124 -2.4450846 -0.7388244 -8.446861 -2.7957335 -14.28569 4.2854247 17.802378 10.125792 1.7072963 -1.3385296 -7.0198298 5.2480865 -2.641214 0.20988351 -0.46336854 -6.248769 10.518882 -3.2377703 3.1921158 -4.7900524 13.71521 0.80616105 1.5889959 -10.0841055 -4.6998982 -0.46622103 3.5347223 0.13687727 0.26136535 7.9254293 7.3136935 24.526293 -6.124656 -0.5376074 7.8761997 8.921203 -4.2927103 -2.5332866 -2.6698694 5.820592 -2.625377 9.53991 13.533429 10.284057 10.18023 -8.132932 -2.9305124 -14.42079 7.2679415 6.282518 0.79625195 7.9838753 19.817429 -14.413245 7.397749 -14.039511 -1.4925951 9.037963 1.2045376 -3.2435944 2.980874 4.8865147 17.962341 20.31363 4.998474 -19.597555 0.53520465 4.5749574 -29.110079 18.345785 16.136438 0.15760231 12.632032 18.946215 -14.584034 -8.681121 11.535551 13.591348 1.736384 9.344653 3.335443 24.55143 1.9332932 -13.82508 7.11041 2.286028 6.8200946 20.575314 -22.971977 -8.510505 23.498138 -15.225672 6.0172024 11.131448 1.8833976 -9.302418 2.3505738 -11.573811 11.454267 12.482248 19.082294 25.523388 -1.4030772 -13.8601 2.5428221 -15.212251 -9.868378 15.891658 -0.96863693 12.526059 13.064387 -8.82014 13.880852 13.563179 16.04234 1.4907702 -3.1672535 -4.6727624 -3.389833 26.28485 8.65188 -16.715942 -20.370144 -2.0470881 1.5501941 -9.89871 -3.1254697 10.003959 6.620098 -0.7467785 2.8850307 5.7141514 9.015016 7.7559805 22.492588 -4.856124 2.9187386 -2.2259836 4.0169153 0.33274153 8.90327 5.051497 3.7659397 -14.134228 -3.8942802 7.6862125 9.73425 8.167818 -9.690271 -2.4369082 -0.40232396 -1.1569469 6.0119047 -8.4388485 -3.7823923 4.332388 -15.085577 -2.8858542 0.026154183 -10.85578 4.5332994 14.210417 -3.5935724 -4.4732833 7.0020485 -8.18768 7.5115647 -27.181515 -3.5301957 -8.682795 0.013411514 -3.8063571 6.401911 0.21316831 5.2272305 -7.000019 -4.95245 -0.108619004 0.5425871 19.231998 0.62095046 -9.813759 2.3435354 3.3589952 -4.7900724 3.9562201 -7.161005 10.553321 4.845347 5.320719 -3.6950595 -5.056348 10.165161 7.929217 1.7287018 5.7508574 2.8397489 1.9794797 -4.1734943 6.77072 -16.743261 -9.978086 -7.5484457 2.9362395 -8.832008 -0.46898687 -8.274988 17.249847 -2.2057765 3.3837593 -8.167101 9.233076 -6.3681746 -7.871536 -3.1020758 6.938896 -0.89273626 10.447292 20.742563 -5.430724 -13.44183 8.7362585 -4.2560134 -2.7136304 -6.4442153 -8.656564 -7.735222 16.768885 0.554881 3.5336716 -1.9113865 9.600376 8.661866 7.537138 4.517585 10.142513 -2.611838 12.513584 -13.085138 2.505879 4.0960875 8.364359 9.623463	Quaternium-52 is a quaternary ammonium salt in which a positively charged nitrogen is substituted by three (omega-hydroxy)poly(oxyethane-1,2-diyl)groups and one stearyl group, the counterion being phosphate. It is commonly used as a constituent of hairsprays. It has a role as a cosmetic and a surfactant. It is a quaternary ammonium salt and a phosphate salt.
92136147	-1.6388688 3.9639182 -0.14844094 -1.2156423 -1.9388531 -8.507704 -1.2969388 2.4921274 -1.3192372 2.6659195 2.9490345 -5.9647512 -1.7732905 0.25199193 1.08086 -2.511279 -0.6917781 -1.1930518 -8.362365 4.060929 -5.7241807 -5.8088927 -1.0829135 -5.046294 -1.7101758 1.2793002 2.051857 3.267061 -4.1008897 -4.9827147 -1.7786648 -2.549273 -1.0008187 5.5221434 2.4753928 4.6333337 -2.0816116 5.123858 -1.9063319 3.7084405 -3.2083626 0.41698962 0.9887984 1.3056159 -5.302239 1.7715288 1.5798517 1.1311257 -2.9063015 5.467191 3.7417035 2.9883025 2.969304 2.9472399 1.8809539 2.3313613 0.19723843 2.1882672 -0.9857336 -2.7598467 1.7039411 -3.9254687 2.7792063 2.5301976 -4.6984916 1.2072138 3.2632942 1.1978084 0.050124697 1.2770225 3.256998 2.8835304 -3.1500638 0.5336541 -2.537855 -2.6110685 -3.9730506 2.4349563 2.5303583 4.2589083 -2.3048375 -4.3655415 -0.78739715 2.9936593 2.6414664 -4.4707546 -1.0293504 3.3617783 4.1765537 0.7044578 -0.12541837 -1.7388437 -1.1099285 3.3978336 0.7285117 2.9136775 2.9516492 -2.166931 -3.3342981 0.40922737 0.2902273 0.49014127 -4.9264154 -2.500234 0.23274963 -2.5023105 -4.700786 1.820834 0.26225862 2.0329244 -4.669959 -1.7865303 -2.7232203 -1.3633149 1.9544016 -0.7721923 0.19368687 3.6734579 0.28706175 5.8063993 2.31042 1.3773367 -4.936697 -3.1752808 1.0119765 -1.1246722 6.056808 4.418361 -2.4919548 1.8647609 3.9852345 1.0421056 -3.2743459 3.424144 4.0374007 -1.8778163 0.85455227 -0.9639989 7.7935896 0.61950153 -3.3765368 -0.9156963 -0.38387337 2.7561536 7.9274106 -5.1532345 -2.4981287 3.5454006 -0.431889 0.8001974 2.0808704 -2.2919927 -3.0254586 -0.47474292 0.9698249 1.8291649 5.6330295 2.181716 5.260189 -0.7524215 -4.737338 0.89327395 -2.3691835 -1.3023806 0.8373084 -2.1742492 7.152177 0.8469105 -2.9542766 1.384392 1.3016974 4.470613 3.579367 -0.6765797 -1.4409186 1.8459427 7.9730372 7.060011 -2.9568849 -5.5163918 0.1371178 0.45441607 -5.6780186 2.081605 2.5359185 1.8540981 -1.3076094 0.6013329 3.5240974 2.038359 4.4293456 5.6517835 3.2153203 -0.29994324 -0.0367634 1.0905236 4.426253 2.259672 -0.39747518 -1.903684 -3.8080087 -2.212665 3.704204 3.6062243 1.7198863 0.060473487 0.25850064 0.93498313 3.126002 3.5266664 1.9724927 0.3027673 0.37953588 0.7210902 2.4385672 1.0019399 -2.880382 -1.9273111 2.3774712 -2.2789986 -2.1440523 2.3726833 -2.628864 3.4297323 -4.9258447 -1.417233 -2.0851343 4.4602027 -2.1590185 3.4365675 0.9426848 3.97583 -2.4858184 0.41016376 2.002583 -1.2239043 3.291656 -0.17806908 -5.2072034 -2.6584282 0.13056566 -0.27167183 -0.3571205 -0.82432294 2.6414144 -0.75748885 0.0115085095 -1.6952913 -3.0793197 0.26371813 4.361058 2.9005978 -0.20424947 3.356785 -2.153078 -1.3915987 2.91974 -2.505492 -0.6639778 0.17030072 2.1012244 -4.7443857 0.94025254 -0.5431295 -0.123152934 -0.37850896 2.7728577 0.6105142 3.0512621 -1.5813005 0.58151513 0.08548267 -1.3727344 3.0170617 6.0418053 2.7460368 -1.9361408 -3.731546 1.2699485 -1.1762159 -3.1858606 0.8813874 1.3156911 1.2222857 6.5970597 -2.5175035 1.4189371 1.1939622 5.28909 1.352284 6.329069 -3.2618034 5.2406015 -4.5461216 -1.3519838 -4.603276 -1.3039764 0.22981013 5.308985 2.9748392	2-dehydro-3,6-dideoxy-6-sulfo-D-gluconic acid is a carbohydrate sulfonate that is 3-deoxy-D-erythro-hex-2-ulosonic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate acid derivative and a carbohydrate sulfonate. It is a conjugate acid of a 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconate(2-).
119058155	0.34518412 6.4713483 -2.779487 0.8495999 -1.1441488 -6.753723 -6.5472283 -0.023418479 -2.17993 3.9946985 0.1533725 -2.2347097 1.2686107 2.938303 3.1265643 0.13573882 1.2921959 2.7041507 -3.1713207 3.9471505 -3.5787897 -2.3187468 -1.7658098 -3.9564698 -1.1253604 1.4705254 -0.69533026 2.3444834 -1.3909643 -2.8363457 -1.653495 -0.9615483 2.946745 4.7117567 1.7471752 2.696485 0.7843669 1.5849043 -0.59752876 0.99379367 -2.3187845 2.439647 3.8648977 -1.6396035 -0.72284484 -2.1018653 2.9372878 -0.9352915 -2.3529608 1.0259249 5.0910845 -2.0537357 3.615611 1.2172141 0.051611215 0.49109736 -0.98174393 -2.158306 -3.3171606 -0.08886102 2.4211829 -1.3796203 -2.0715022 3.0939784 -2.4244068 -0.44264156 -1.0919758 4.406264 -1.9016957 -0.23501131 0.059675783 4.6331115 -4.049561 -3.0557601 0.9158143 -3.725972 -2.3971095 4.0316944 4.314822 5.165696 3.2454073 -3.5422273 2.4900289 3.420784 0.013013959 -2.8665347 2.2454474 -1.50262 3.2030327 -1.7937198 0.15762435 -2.6838977 0.39386183 1.8830316 -1.6585823 3.1069837 -1.0871153 -0.7624005 -5.314053 -3.1821742 -0.69657606 -4.633689 -5.464164 -1.4599656 6.2858896 -0.54230785 0.9789268 -3.463291 -1.3112408 2.1086056 0.26836705 -3.563538 -3.2371063 -1.8963987 5.683328 -3.0769181 3.2598379 0.49572444 2.2523675 3.1774035 1.9945014 -1.9406493 -5.350445 -1.8042388 6.960928 -5.580638 7.1597285 1.853399 -0.041606084 3.1919134 3.735728 1.2156141 -5.4814763 1.2580184 7.946811 2.733349 0.7919527 -1.3358119 2.6855872 4.7724743 -0.25439245 -1.2086923 0.74973816 2.9524586 6.669311 -2.8706553 -1.7371365 2.9315882 -3.180139 3.0548902 4.9150653 -3.0976977 -9.675689 -0.4754436 -0.9020509 -1.1247785 6.4527793 0.8381055 1.7265981 -5.1573806 -2.2817655 -0.087342925 -4.487634 -0.47823545 2.1380754 -2.8842041 8.288297 3.5007348 -4.2772574 -3.3652053 -2.104401 -1.0088652 5.1429286 -1.0776883 2.9564865 -1.8846407 2.032088 2.629601 -1.3573546 3.6269875 2.9535646 -0.45135486 -4.6896963 -3.682308 4.2675924 -3.6071434 -6.02979 2.9340563 0.54380757 -0.5529308 7.440389 1.2198858 -0.30962172 -1.23564 -4.26439 0.35410964 4.862341 -0.5276308 0.19780421 0.2437788 1.3632009 -6.767824 2.402175 4.713374 0.58058125 1.9119235 2.881143 -3.4689472 3.8443685 3.7019901 1.377809 6.529371 3.108515 0.6700081 5.4662223 0.7142814 -2.1050072 -0.35251895 -0.32981262 -4.490676 3.8527195 -8.782654 -2.922097 -1.6514617 -6.1657677 -3.4423325 2.1622853 -2.18004 0.61826736 -2.3886096 1.7203131 6.0120263 2.5512412 -2.5208406 0.9585301 0.7925821 0.7401736 0.16902173 0.39217654 -1.8520948 0.07937316 -4.391282 -4.183225 1.69525 -2.9682744 -5.069564 1.1275419 0.28590602 -3.5105448 -1.11815 4.779101 4.3756156 -0.3251356 1.2205048 0.60800505 2.4174826 4.5587955 -4.5118265 -0.28622165 -3.6990302 -2.9724407 -2.6115246 -6.01659 1.07894 -6.5308824 -2.0575163 0.60752624 -0.3162025 1.5284898 3.3062525 0.63048977 1.5654415 0.052271754 4.2603903 5.0527472 -3.7577927 2.7184136 2.5872073 -1.8131282 -1.7163653 -3.7566168 -3.2662725 -0.87888056 3.7012196 3.2475352 -4.0140467 -0.36692867 1.0951014 2.46523 -1.1517475 1.2736939 -1.572819 5.999112 -1.6761415 0.35472214 -4.5037546 3.4424362 -2.1554863 0.6702868 2.549019	(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid is a member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at position 1 by a carboxy group (the 1R,10aS-diastereomer). It has a role as a bacterial metabolite. It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylate.
441028	-0.014454095 3.3098392 -0.38373905 -0.26311496 -1.2370899 -2.381709 1.0353992 1.6761346 0.25051427 1.20681 2.136016 -2.4283168 -0.6190388 1.6926132 -0.07435442 -0.09696395 0.14019568 -0.8009828 -4.878578 2.4914768 -3.0503957 -3.1108599 -2.6520493 -1.3165716 -2.8455334 0.628643 -0.41354904 2.2075796 -0.6795906 -1.5421726 -0.050754637 -0.27633262 0.2851388 2.0058322 3.0295553 1.6041642 -0.00459587 1.6374754 -0.67631364 0.07082781 -1.7923895 0.030122936 -1.2672098 -1.429151 -2.9092102 0.8717468 1.8356383 -0.47879034 -0.058041006 0.74600166 2.7594814 -0.23364462 1.0312084 1.2134938 2.1382968 -0.12847719 0.9204251 0.047933675 -1.3948923 -2.133786 0.02917559 -2.5079494 2.5973558 4.0254173 -0.4697367 0.57830155 0.9820725 0.337605 0.5817747 0.28513196 0.30416828 2.4115505 -3.7286081 0.9472462 -0.09615221 0.03546959 -1.8559452 1.8980093 0.5705209 1.4054918 -0.82356656 -0.7283561 -0.34403163 0.5902145 -0.35024664 -1.627066 2.2355988 0.6218776 3.4670508 -0.95655644 -1.2870737 -1.0964687 0.89137125 -0.39821517 -0.8097731 1.3965904 2.361102 -0.51054585 0.96861464 0.50205064 2.5928776 0.6755532 -2.4261248 -1.1983087 -0.4208043 -1.1256688 -0.3939677 1.3770964 0.6427986 1.9357345 -2.2206006 -1.7959979 -1.1778176 -0.0321524 1.0197397 -0.22898501 -1.0877868 0.048770487 0.78793263 1.3558843 1.1643443 1.0390593 -4.3273563 0.59735423 -0.12431963 -1.8325281 2.9711776 2.8795025 -1.2008379 1.4985596 2.4671664 0.48245704 -3.012915 1.2814504 3.3207076 -0.7902241 1.8141906 0.15248653 4.086925 0.9799236 -0.6317972 0.48719934 -1.0920708 1.7576524 3.4617884 -3.8322775 -1.2184366 3.435493 -2.283988 1.1973343 2.0499873 -0.40654096 -4.6015058 1.0763048 -0.5189116 1.4063195 2.8958094 3.0788765 2.3033109 -1.660783 -1.1648631 0.6753981 -2.631713 -0.87219197 0.7063871 -1.599307 4.196357 0.83312505 -1.2709688 0.11632042 0.62239325 2.8133247 1.519963 -0.6667919 -0.9899061 -0.80561787 4.041535 1.7355483 -0.0876821 -1.1283615 -0.9127375 -0.5977313 -2.109249 0.10056566 1.9141276 0.7973008 0.26367137 0.1494594 0.81569904 0.24074548 1.6734487 3.6267555 1.1932838 -1.5032861 0.2384429 1.2921284 1.862001 0.31547767 -1.0583267 -0.29112518 -1.5051523 -0.62642497 2.589878 1.9170098 1.3609812 0.4116727 -0.222327 -0.029665187 1.4811174 2.1412475 1.2598817 0.37604535 -0.35054606 0.04475379 0.087545514 0.6834967 -1.18322 2.014536 2.8651724 0.062287427 -1.407472 -0.86413646 0.0075912513 1.9492474 -2.555914 -1.3159006 -1.113711 0.6022937 -1.1585724 0.09115881 0.74821925 2.083602 -0.95842 0.28777647 0.11526808 -1.1945503 1.3199031 -0.54747194 -1.081305 -1.0045415 -0.27620655 0.29303062 0.09835324 -0.25186458 2.6496832 -0.42542255 -1.3651179 -0.701657 -0.4145235 -0.3639301 1.5105498 0.31756097 0.6448664 1.5651287 0.34821546 0.18678185 0.55227786 -1.9636586 -0.4841851 0.968448 0.055985883 -0.65464675 -0.6417988 -0.058166623 1.3662997 0.057771847 2.3409812 -1.4731747 1.3164117 -1.4024086 0.14851867 0.62305677 0.30431193 -2.043812 3.1975763 1.961658 -0.14779317 -2.002274 0.16478397 -0.47414404 0.22273213 -1.2346973 -1.6587954 0.585365 2.3700426 -1.7557514 -0.2226398 0.058733393 1.0260572 0.2899065 1.2398223 -1.6467311 1.8650608 -2.4814913 -0.1454914 -2.3555157 -1.4277837 1.3966782 1.414049 1.2937989	2-hydroxypropylphosphonic acid is a phosphonic acid consisting of propan-2-ol with the phospho group at the 1-position. It has a role as a mouse metabolite. It is a member of phosphonic acids and a secondary alcohol. It derives from a phosphonic acid.
9549284	-1.8756723 6.718552 -3.7830675 -0.6538131 4.46868 -6.8730783 -12.661941 0.3424523 -5.7452354 6.26845 6.517966 -5.7295437 0.85119176 5.474647 -0.12574369 -1.8424618 5.8349524 -1.1223434 -13.348429 5.5206213 -5.6897264 1.2804192 1.1614189 -7.276976 -1.6184713 -0.33834204 -0.67037463 6.398965 -0.20045725 -5.8600435 -3.2728841 1.3370161 3.7040486 7.221347 0.54177636 2.347962 5.9738684 2.3128195 1.156583 -1.3811338 -4.5440784 1.3457991 1.7651286 -2.5827253 -8.125163 -3.8313715 7.4146028 -4.627856 -2.2955768 -0.11671647 7.9435534 3.663288 4.534975 1.0487778 -3.9870143 0.7644507 -0.8465318 -8.158094 -5.660827 -3.4998426 1.7595334 -0.47410902 1.2974837 1.9829435 -2.0432074 3.9265313 0.9441149 1.2736346 -1.9997215 5.239667 -0.61461437 5.8186803 -3.5790517 0.9467572 -5.710212 -1.0885898 -2.4269083 2.1357465 8.735593 5.739666 5.2690926 -2.8572338 -1.1420901 2.879089 -0.83966255 -4.0110936 2.0179582 -0.41973007 7.5742273 1.0157038 -5.933295 -10.882398 0.1939917 2.550138 0.94836134 -0.06393665 2.939251 -3.082873 -7.4350357 2.688222 1.4286467 -0.4619205 -0.651753 -0.8690978 0.21750557 3.8058197 2.4274428 0.16749936 1.2935705 4.394823 -4.676647 -3.4225688 -3.2705762 -4.1476765 3.4983761 -4.0400825 1.7095231 2.7603083 0.4956575 4.907055 3.7342217 -6.822258 -5.2164454 -2.2657404 4.7810354 -5.2558403 8.45048 6.691679 1.2704344 3.8552914 6.5972433 -2.632557 -9.00228 5.7616453 5.64607 3.8170753 -4.043543 -5.513851 0.10539377 3.388718 0.27184522 1.0589708 5.581868 5.910505 11.644093 -8.996166 -4.898575 6.181063 -9.273317 3.1902726 7.1397586 -8.0468645 -6.65209 4.5223265 -2.5070505 -0.682498 2.9411247 2.9813292 -0.4400673 -6.1276627 0.38268673 -2.6999035 -2.891024 -0.89019483 1.9027927 -4.6963034 14.288046 3.7893202 -2.9573665 -5.6803713 -4.675879 -2.249447 10.485161 -1.9632628 9.582379 -7.292335 8.898057 -1.9132628 -6.494617 -0.12106465 10.900863 -0.21455184 -2.436262 -5.092316 7.426589 2.0024486 -10.692095 0.36652866 2.743305 1.5902697 14.229465 -0.52266395 -2.3583481 -6.910236 -6.070989 -1.5673871 2.369781 -1.3561958 0.112419724 1.0986631 2.0874918 -7.995041 1.0953587 1.6872876 0.33012342 0.6346668 -1.0817645 -3.8869896 9.352782 2.6211889 -3.894358 10.531885 2.3191953 4.4648514 8.470997 5.496387 -4.761011 7.479762 -2.9140513 -3.007478 5.8258796 -9.965776 -7.578046 -6.3470225 -8.751197 1.7285101 3.7868223 -4.1171165 2.9071162 -0.77651083 4.107808 15.08104 0.0440114 -1.8701614 -3.0767462 4.838214 -2.7322257 1.9331218 2.8790185 -2.0890427 3.2307622 -3.4210274 -1.5897559 4.932076 -3.215798 -3.2138853 6.93342 0.8307523 -6.713613 4.0278206 2.5973763 8.923861 8.878424 -0.15411024 -6.87858 3.05962 4.2781363 -8.419213 2.2222748 -7.3305025 -2.6603692 -0.3399599 -6.9206963 0.2857607 -4.4522867 -4.357498 2.2471116 3.9477806 2.9155014 4.082244 3.191411 -0.9082513 5.5661716 10.080563 14.458907 -6.9631834 4.4927406 6.649917 -1.1982856 -2.4834945 -8.843625 -7.965043 -9.075545 5.8347626 2.731506 -1.4550056 2.3052444 -5.580583 1.1071279 0.31956574 6.3882766 4.401639 6.5813513 -2.8867037 4.0175304 -7.57101 1.9502225 7.8131027 3.263811 4.763863	SL-327 is a nitrile that is acrylonitrile in which the hydrogen attached to the same carbon as the cyano group has been replaced by an o-(trifluoromethyl)phenyl group, while the remaining hydrogens of the ethenyl group have been replaced by amino and (4-aminophenyl)sulfanyl groups. The configuration of the double bond is not specified. It is an inhibitor of MEK1 and MEK2. It has a role as an EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor and a neuroprotective agent. It is a member of (trifluoromethyl)benzenes, a nitrile, an enamine, an organic sulfide, a substituted aniline and a primary amino compound.
129626646	2.8791494 3.1044974 1.8393681 -5.7580996 0.10707268 -3.328922 -2.673313 4.2036705 -5.056542 3.9761887 5.1983166 -5.5906367 2.0348184 -2.0971873 -1.4520942 -4.280811 0.15626143 4.484112 -6.637629 -0.5979756 -3.7781253 -2.7495682 -0.20527677 -9.990413 -2.0390148 6.02254 1.1375568 7.5340824 -4.2910194 -5.109005 -0.48323038 -4.9913864 -0.64448595 4.889943 6.460912 4.589775 -2.903703 10.350745 -1.4761137 6.665904 -1.172174 -7.5597744 -0.006162297 -1.4775003 -7.5976686 1.4847564 -1.6212261 1.8857956 -1.2911534 3.7856357 5.957837 3.026293 5.59696 5.3911424 3.018168 -5.4007797 1.1152797 -1.650261 0.42979404 -2.5601346 -0.5127093 -7.801536 -0.29382545 9.39194 4.5947776 0.58210576 -0.03683114 -1.5088247 3.6375456 -3.5593538 1.1942111 -1.2884376 -4.112418 2.8934715 -2.3106928 0.6447567 -0.9543028 4.352963 1.5683985 0.7119551 -4.571969 -1.7513889 0.5310407 5.8062825 1.3215091 -0.17925724 1.0022789 2.449113 7.8535976 -4.87631 1.6393437 5.566059 4.937886 -1.2792847 -0.570433 -0.7606264 0.97593236 0.121767424 3.7791672 4.7934766 3.850546 2.6390061 -4.153693 -0.8962401 -7.3951683 4.6015725 1.1251805 0.111282825 3.6054113 6.4702177 -3.7985692 4.049268 -7.477326 -1.8533517 0.2732889 -0.0064594895 -1.2737081 2.9453657 4.941278 7.4866424 10.2123375 1.6928115 -2.6917226 -0.47863013 3.2732525 -12.18289 5.2551837 8.747612 0.043268897 5.470919 9.038398 -6.390655 -3.2166102 2.4482744 5.177022 -2.1146607 3.750147 1.4182937 10.835717 0.5261836 -4.6255 1.1323341 0.6376902 4.4182463 7.8422666 -12.009071 -3.554095 7.9132657 -6.251677 0.72768396 0.82495886 -0.4284264 -6.7306147 1.715976 -3.2797241 2.1729918 3.8212867 7.3224053 11.2018585 -0.84362423 -9.198339 3.1603026 -3.4923086 -5.9123816 6.257686 -0.3615957 3.0157495 7.7723985 -4.028785 5.934132 2.7448096 6.289677 -0.93594813 1.7390755 -1.4081215 -0.19538015 9.710733 3.506316 -7.7863708 -9.034706 1.8711811 1.6029706 -3.3936415 1.2036893 5.7116523 2.9883287 -2.6710978 0.54183996 3.7188728 7.1853766 1.9950926 10.493184 -2.0687096 -0.62923515 -1.0162678 2.118643 2.0192266 5.2033744 4.1927714 1.0627254 -5.060922 -0.1258117 2.7865012 2.8356922 0.86244625 -5.8563104 0.97590065 -0.21683872 1.0254211 0.4050827 -4.0806446 0.19713853 4.2495427 -7.7825255 2.0978322 -2.7982287 -4.8095455 -3.3287234 6.2352467 -2.5744433 -2.5995347 5.572086 -4.7667456 4.173907 -14.214516 2.0396576 -3.5464642 -0.2676112 -5.27191 4.755471 0.5760225 1.2805917 -3.7810593 -3.7310429 1.4027127 0.45412362 9.043039 -1.2076398 -3.2900634 -0.3036392 -0.69895816 -2.0600324 1.9264895 -1.9218427 2.0549777 2.5638704 1.5755463 -0.54217476 -3.5958002 6.816416 5.8790956 -0.74063456 -1.3942796 2.04997 1.5907531 -2.6481693 6.2920556 -5.15071 -5.5474305 -4.559397 2.3690588 -4.6815658 -1.2499166 -3.1865988 3.4300065 1.1622257 1.1794088 -4.9927 6.5006976 -2.486608 -4.5408735 -2.6137204 2.4854903 3.159609 -0.44174027 8.505296 -1.6172693 -1.9075522 4.701261 -4.0577245 -5.1603427 0.7574891 -2.8355622 -2.3679807 6.7327127 3.9138167 1.530011 -1.9546701 5.2016196 5.0422053 7.371953 2.535595 4.288096 -0.4432389 2.6834445 -4.4686923 3.9883351 0.44431314 3.306924 3.6063182	(9Z)-heptadecenoate is a monounsaturated fatty acid anion that is the conjugate base of (9Z)-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-heptadecenoic acid.
131708322	-11.828536 23.03277 2.9082897 1.3189144 3.8770854 -83.63365 7.5804996 5.7880197 39.34816 15.72249 5.722778 -22.298576 -35.51709 21.937078 28.348495 -19.115599 10.521413 -28.35295 -82.594604 45.029713 -36.701588 -50.107803 -32.13952 -21.361593 -25.949385 5.8861823 7.7969522 21.42263 -8.778907 -16.203854 -1.8435922 -1.7866169 9.553075 42.967514 50.51288 11.023144 -18.217648 38.784855 6.1375027 -1.1605276 -35.27707 15.591679 -0.3209164 10.248528 -16.822464 -1.4506028 6.217219 11.229834 -12.367163 73.843605 24.195305 2.6477258 40.08998 15.834289 44.864132 15.065163 -25.746683 34.27927 -16.31237 -11.377965 24.574873 -25.123804 0.87917846 16.218967 -34.729523 2.972223 18.626131 20.136438 4.087737 -19.68978 11.313882 6.922496 -30.954187 11.07667 -4.982973 -33.903015 -64.525276 46.358635 12.456604 25.327225 -23.317572 -31.615257 -17.38694 18.502947 18.296312 -14.797243 9.616145 15.588787 30.50159 -8.94877 -1.9670181 -6.6802907 -13.46909 18.388805 -7.2185664 -15.17098 41.338406 -3.2597103 -3.2067223 -6.269861 15.439852 -2.7035072 -54.559284 4.7003756 34.02075 12.214101 -14.822933 -4.8131804 7.095525 13.241846 -45.462154 22.126617 17.130455 -10.699269 44.437473 -27.558506 -8.787553 23.022566 30.69047 42.904022 40.13923 10.730443 -42.92427 -31.751486 33.312187 -59.43264 64.52407 20.170525 -42.285774 28.658998 5.061575 9.773632 -35.50989 58.165752 70.49595 12.635162 27.081968 -19.24454 49.522804 46.882774 -31.244888 -6.7534256 12.205269 12.246013 82.841156 -24.563148 -32.827328 54.237637 -34.728374 2.642499 37.08497 -0.5672505 -15.005397 1.8884948 0.69660985 22.585821 64.375175 22.115509 59.98091 -11.899072 -58.702976 2.5438943 -35.202953 10.923717 20.053383 -15.555319 94.693405 23.132961 -46.619118 -11.603362 34.3097 35.03705 34.137577 -5.650845 -10.985387 8.266414 51.935963 49.843464 -12.411419 -7.1574273 -32.316105 21.285635 -39.974438 1.719864 7.9557424 -0.24244906 7.8821645 -24.29301 18.771423 -1.1954981 29.54666 23.811888 21.593073 30.257948 -0.44439703 12.269051 22.360353 4.445169 3.1183193 1.2579714 -8.266176 -22.157011 31.045254 56.03777 18.145916 5.878822 -4.646351 7.0026536 5.2724056 37.09376 -3.0765133 -6.5883985 -26.485373 -9.858541 -3.9793253 26.22138 -7.106113 -10.035966 7.7935996 -23.80175 -18.679167 -7.7004538 -15.888163 33.88113 -12.238374 -43.20902 -29.705875 22.164017 17.896875 19.021307 0.5505442 24.861313 8.336469 9.522447 -7.028027 6.778825 39.213017 -1.1654167 -52.633736 -23.281717 -11.3586855 -10.0226 -9.109828 -1.3537318 17.27365 5.626296 20.941063 -31.053404 -16.354408 -13.90047 12.2909 16.748304 -17.94324 22.035795 9.362915 26.123034 6.5813866 -51.903477 -15.799249 13.516615 -19.546844 -22.564226 14.910501 2.0584373 1.2542663 -25.277529 23.027424 22.155882 29.73249 2.327656 5.7784653 -0.8561667 5.078153 18.773224 56.993385 38.529327 -4.4832444 -24.830471 31.015522 14.6491 -9.275743 -12.114776 8.972451 13.12161 48.14292 -40.804436 -9.092106 -13.529519 50.42449 14.328491 33.178062 -35.250137 62.56118 -9.077288 6.010006 -50.701015 -10.050851 -18.395517 40.074562 14.468533	HP_dp08_0006 is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
6857512	0.73448277 1.6226333 -0.90268075 0.24517661 -1.0872445 -0.40924698 -1.519232 0.62380743 -0.4669124 2.1744456 0.7864661 -0.21892592 0.91352916 1.3202437 1.7202107 -0.25836456 0.30675808 -0.06956063 -1.0771996 1.6054529 -1.9477849 -0.98350734 -1.3755429 -0.7830754 -1.1288823 0.730493 -0.9236781 0.90615827 0.12520975 -1.7315009 -0.4814035 -0.17907636 0.7977717 1.2006731 1.1979003 -0.28967124 0.86918616 0.86216694 0.61424935 -0.4593727 -0.7687969 0.5615291 1.9796083 -0.48792994 0.008081496 -0.8371581 1.4246382 -1.3786346 -1.4281096 0.09180532 2.3363755 -1.3012124 1.1842322 -0.28824365 0.7317368 0.9941287 -0.47945446 -0.85634196 -1.0621016 0.322243 1.0932012 -0.73615587 -0.6101154 1.4524524 -0.86988044 0.09610693 -0.86980027 1.0671533 -0.66093075 0.04692822 -0.8312536 1.342318 -1.1943529 -0.738226 -0.10915537 -0.013166711 -0.2949251 1.1732092 0.47126618 1.1545049 -0.051144816 -0.39263886 1.7499589 1.141688 -0.0028879177 -1.1868074 0.65978503 -1.4047178 1.6138333 -1.242274 0.007984927 -1.2042046 0.19041114 0.10504634 -0.518556 0.36384094 -0.5919109 -0.69192326 -1.6648424 -0.54236037 -0.43026218 -0.95341307 -0.7089897 -0.20416725 2.1488438 -0.5291531 0.84559023 -1.2170265 -0.91250485 0.91540897 0.0011152141 -0.23368531 -0.76600295 -0.08098464 1.393913 0.064770326 1.0302697 -0.22591582 1.5206063 0.5679147 0.040545076 -0.54001546 -1.6115932 -0.13858694 1.2992496 -1.4980432 1.6340986 0.47693905 0.21669808 0.9185922 1.4947199 0.47769472 -1.9056451 0.07013598 2.0033884 0.7668923 0.5229541 -0.44573945 0.4368018 1.1718049 0.8031305 0.801589 0.22781822 1.0850799 1.3313922 -0.61448437 -0.8367685 0.8085528 -0.6852852 0.69527894 1.3304384 -1.1760837 -2.1233299 0.4515217 -1.0417936 0.24364765 0.75751626 0.71629333 -0.18014121 -1.5893271 0.24482426 -0.48540616 -1.1822542 0.676987 0.7342815 -1.3492652 1.8343698 0.7956855 -1.0489023 -0.22989182 -0.5462271 -0.7548797 1.0515507 0.19970097 1.4082824 -0.4779786 -0.3850683 -0.54616195 0.2462829 1.1370336 0.6037768 0.16461748 -0.66072536 -1.0649445 1.0666494 -0.71092314 -2.5001075 1.1356297 -0.5875122 -0.035753734 2.355834 0.21004276 -0.61081076 -0.5394015 -0.31138328 -0.04523421 0.8844184 -0.28798282 0.6079373 0.46325848 1.0341686 -1.9775215 0.9575646 1.298592 0.37740907 0.5175944 0.40380567 -1.4076742 0.9952588 1.2694323 0.3366543 1.7685606 1.5502744 0.71318465 1.2560987 0.81796324 -0.8105787 1.0754361 0.086004525 -0.9156376 1.7282795 -3.1769485 -0.15143359 -0.92130506 -1.5575391 -0.83019286 -0.024237595 -0.8467387 0.6046068 -0.4128133 0.49777594 2.0311575 1.3132322 -1.0183303 0.27444658 0.3225338 -0.38619608 0.43407506 0.5939732 -0.78780895 -0.12783474 -2.2559648 -1.4950198 0.3240735 -1.6309946 -1.0832223 0.42528984 -0.4830442 -1.9512196 -1.8289864 0.7583559 0.82610923 2.0777912 0.8467649 0.7392808 1.1212213 1.0299828 -1.2633295 -0.06594963 -1.2421755 -1.9026406 0.51600695 -2.7877328 0.28539598 -1.7303566 -1.3987757 -0.1339687 -0.972095 0.4063596 0.8439803 -0.35265216 0.6992374 -0.29759094 0.7121972 1.2581931 -2.1825676 1.0034083 1.0661113 -0.32315597 -0.8905894 -0.2803967 -1.0552096 -0.47359228 1.5210538 1.0854279 -1.4385552 -0.77753437 0.41493416 -0.52279466 0.24897149 -0.43783885 -0.109275244 1.1425226 -0.38583544 0.29618227 -0.8844764 1.1993542 -0.41822377 -0.9207793 0.57957494	2H-pyrrole is that one of the three tautomers of pyrrole which has the double bonds at positions 1 and 3. It is a tautomer of a 3H-pyrrole and a 1H-pyrrole.
5877	2.2424848 6.449348 -2.6157355 -2.0643508 -6.971888 -9.367073 -5.34034 -1.0167222 4.169158 11.07206 7.8486676 -5.86646 -2.9041216 10.262218 3.931114 1.2178936 11.488662 -2.7021656 -14.961886 5.7887583 -5.2544184 -14.986281 -8.616204 0.87444574 -6.8166723 1.2292355 -0.2166808 13.788201 0.12268078 -8.297569 -0.3262851 -1.8505338 -1.3944447 6.417901 9.279334 1.5130446 -2.933806 8.033915 -4.946012 -0.06100034 -5.9496756 6.856333 10.326114 -6.175716 -1.3519926 -2.8500767 1.4820272 -1.3681074 -3.3591979 6.924142 8.262376 -6.737012 6.8465333 0.68179154 4.7115784 6.862161 -1.8981879 5.115235 -3.8007994 -0.80346495 7.982356 -4.7304807 -3.8432474 10.929865 -5.0910053 -2.5753894 5.207073 5.638499 2.0736105 -2.739996 -4.5131335 3.1904297 -10.002865 1.7436819 5.198754 -4.8116918 -4.5974193 8.773661 4.677119 6.409552 -3.581953 -3.4195514 -1.3742825 7.257849 2.3752987 -7.5910254 5.5742006 -2.4778082 12.195959 -4.078261 3.0644665 -0.3176309 -1.5537027 2.3268788 -3.746918 7.1417055 2.6763864 1.6682013 -4.1899967 -5.168306 1.1208342 -8.9326725 -9.497378 -1.5450971 6.33464 3.4086745 -5.9080825 -10.177842 -5.066055 10.181825 -9.975052 0.2711136 1.8668277 -1.0959004 10.204332 -4.320177 0.22619098 0.31111136 4.488411 6.4009333 2.479292 1.8934572 -5.874062 -2.9535007 8.6984625 -12.919532 10.582259 6.3873143 -4.317034 10.590053 4.9935517 2.8008647 -11.735684 4.288523 12.038623 5.5094743 5.43411 3.1382048 10.59625 9.697225 -5.805796 -0.6670398 -2.3081062 3.5388334 4.698748 -8.974048 -6.9490933 4.557944 -5.2888126 -0.16683646 -1.2794871 -2.2247288 -10.307364 1.1392188 3.022892 -0.40589556 9.0579815 4.718667 7.160006 -4.4992914 -7.3426976 2.6432333 -7.067105 -4.032444 -7.496797 -2.8471396 12.900376 4.2546096 -13.086472 -2.4863825 3.2187564 7.532703 3.2556155 1.7457483 -1.1154448 -4.689978 5.239192 9.796399 -3.5270226 2.2910967 -2.3082273 5.334269 -11.606728 -1.1075754 4.718976 -0.70563287 -8.106472 4.9499183 1.1946291 1.5821017 8.235468 6.6048474 5.4094048 -4.820771 3.9095774 0.8262767 10.764436 1.2734672 0.40786266 2.9540076 -0.30409566 -2.540623 4.007668 8.221092 5.0787334 5.5485845 4.803557 -0.15601484 3.841572 7.3193264 0.13008483 1.442909 -3.7962177 -7.445518 4.355321 2.147181 -1.9106537 -1.7347159 0.7275938 1.788317 3.0379794 -4.8260145 -4.3010607 1.5996873 -3.1606078 -6.430059 -0.91861486 2.8030374 2.001588 2.7879043 3.0009842 4.080097 3.1168733 -4.807984 0.46212775 4.556448 3.7689304 -1.7717642 -4.4824657 -10.810323 -4.214789 2.1975465 -4.89336 3.9620092 -5.10331 -5.573093 0.5725695 4.9939137 -2.8448396 -6.3370056 4.4034014 1.5102206 -4.400918 2.516348 -0.12846494 5.1191688 3.6603944 -2.0960343 2.6617906 2.033502 -5.9883194 -0.7741306 -4.946501 0.67254657 -4.672866 -3.899915 1.4725412 -2.8748605 3.2834098 -3.9981563 0.74797904 -0.90913916 -3.5824485 7.8874774 10.039272 -1.1925105 -2.5812018 0.020993657 -0.55624986 -4.557263 -10.17088 -4.6579037 -1.0303835 3.4358072 1.769668 -6.541346 -7.789885 0.17622806 9.156707 4.1792145 3.1772842 -3.0090978 14.845855 0.538603 -2.977112 -10.75041 4.0842943 -2.0760274 3.2380698 7.0911813	Methylprednisolone acetate is an acetate ester resulting from the formal condensation of the 21-hydroxy function of 6alpha-methylprednisolone compound with acetic acid. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a glucocorticoid, an acetate ester, a steroid ester, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a 6alpha-methylprednisolone.
50900506	0.9446305 3.2914975 -2.2773318 -2.0552921 -4.481496 -4.561026 -4.3657513 -0.5235673 2.0755346 2.6326284 6.972665 -8.27599 -0.99113274 11.098366 3.874336 1.2664067 8.196978 -0.61242604 -9.446146 3.3096733 -3.4150121 -7.773824 -4.42303 -2.4477386 -3.8455806 1.5280634 -0.25156298 11.013019 -1.2091827 -4.649574 2.9067073 -2.259116 0.79753894 6.3009357 7.5645623 1.2854428 -0.2532101 1.9338007 -2.5113358 -0.9967376 -4.749614 2.1887279 6.4321218 -5.985312 0.17817011 -3.563309 4.470371 -2.3311517 -0.18088731 5.290935 6.8206816 -3.726544 3.1458743 1.8305813 0.3680901 5.4964485 -2.8246021 3.1132312 -1.6416726 -0.14782767 2.0108109 -4.9949045 -3.5901809 9.3710165 -2.7740955 -2.5888085 3.241465 6.5390615 -0.90896213 -0.9489454 -1.9881966 1.3767506 -4.6852946 -1.351428 2.0949786 -3.6453319 -3.5456817 9.933423 6.4605026 7.4982657 -0.36464173 -1.201176 -0.34306374 4.9124284 1.4362439 -4.455854 1.4468803 -4.104375 11.108827 -3.5891006 0.6111485 -3.5864387 -3.6877294 1.2444109 -0.7843657 4.918384 1.2034209 4.1671786 -5.5643992 -1.6934601 1.3026193 -9.134645 -7.1613026 0.9848896 5.202086 2.8232677 -3.2970257 -5.452126 -2.0081716 3.4104152 -4.762212 0.20771039 0.39322162 -2.4714084 8.43316 -4.8794703 0.08047264 -1.0243253 4.790688 7.805652 2.9156418 1.3998955 -4.764414 -1.8368254 8.140035 -10.000559 9.594063 3.736329 -2.537945 4.935382 1.8993361 1.7708375 -10.215321 1.8340985 11.046891 5.264394 0.6943686 0.9681042 6.6556616 8.1124115 -4.9521966 -1.2925894 -0.6610013 2.1882176 4.1703677 -6.9445963 -5.821691 2.8175576 -4.5516195 -0.05036583 0.6210192 -1.7520964 -11.77138 3.0179715 2.0352223 -1.5753187 5.335914 2.157385 2.3858821 -6.0911164 -2.6759963 1.3511449 -4.366878 -3.3567681 -2.8176863 -0.6150116 11.152377 4.2010684 -5.443427 -5.375994 -0.7521976 4.460622 3.5411887 -0.0736717 -2.985712 -2.8117867 -0.008900657 5.6558766 -3.5147011 2.9437082 -1.5437776 0.6241787 -8.520911 -1.7837632 3.5499403 -2.13526 -4.109595 3.9054372 0.35233334 1.72064 5.57214 2.7028887 2.476753 -2.3596835 0.0542494 -1.000458 5.2736216 -2.9699793 1.178732 1.7063843 3.8890047 -2.321074 3.0980692 7.2124577 1.1583792 2.503278 2.708645 -2.472019 3.7785635 3.9238575 0.47433478 1.0979178 -3.038535 -3.424138 1.4015908 1.4851108 0.32637084 0.48875016 0.7087314 0.043320842 4.285041 -8.721856 -4.6733084 -0.903178 -3.588921 -5.74794 1.0082233 -1.4886277 1.7710171 0.5280184 3.4499476 5.8202844 3.680742 -2.414884 0.55337924 1.5081264 1.1456753 0.2793666 -1.3684103 -5.89905 -3.7103252 -3.7880666 -6.303727 2.3848736 -1.8380901 -1.8694832 1.920022 3.1934614 -3.632994 -3.6925242 4.27316 4.911831 -0.072650485 1.2893353 -0.92755824 3.9060307 3.408667 -4.4824996 1.3200886 -1.0149162 -4.7563496 -0.71563566 -4.674725 2.6549087 -6.0060973 -1.352355 2.3002958 -0.24940984 4.0283384 1.789485 4.0421934 -4.0700946 -1.8624266 10.545925 8.591873 -1.9442492 2.42418 4.9407687 -1.8593014 -2.6968608 -10.768501 -4.819873 -4.1665435 5.0823226 4.5907073 -4.4842925 -5.7651987 -1.0213761 7.7376547 2.2343655 2.6430314 0.33179027 10.739472 -0.014675945 -1.7500765 -9.981856 1.8196905 -4.202507 0.8068619 5.008943	(-)-(5S,6S,7S,10R)-6,7,12-trihydroxyabieta-8,11,13-trien-20-oic acid 6,20-lactone is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid and a tetracyclic diterpenoid.
14704026	-3.039875 10.466868 3.8994768 -24.045496 -1.1131288 -27.650856 4.2056575 14.038589 -10.161288 3.2366974 8.72192 -17.726553 2.479204 -14.44808 -5.993151 -13.789677 -0.78497344 -0.18087813 -17.501448 15.460299 -22.555496 -19.165125 -13.258794 -23.841055 -8.510799 11.795299 17.313292 7.0450754 -11.672283 -21.604725 -3.3472118 -12.3651905 4.6033797 21.023628 7.6927266 14.169965 -2.0173895 18.741785 1.0883682 31.231075 -8.257212 -3.623921 -6.3185525 0.47603384 -28.581305 1.4569715 -3.3519835 11.721383 -12.723687 17.954178 15.062169 9.79163 1.4144076 15.01513 19.065145 -1.5010476 9.840875 7.6665134 1.2084312 -5.5499554 1.0472047 -9.982123 22.012613 12.730164 -17.920977 13.404451 12.73654 6.844876 4.2226977 2.982343 4.595796 17.206408 -22.682528 1.5311244 -12.771295 -2.6773882 -14.395736 -6.4628806 -0.009077221 14.606225 -23.301664 -16.60621 -10.172416 17.182396 16.176386 -11.459052 -1.5634651 17.741493 10.961643 4.9103746 -1.0630989 6.057661 -4.05015 18.934635 -2.3398058 2.5369606 4.6452427 -7.0108953 -11.348629 6.668887 9.255299 11.684951 -12.881534 -13.243002 -3.2405448 -11.052727 -8.7582445 2.2979481 -1.7754031 20.190166 -13.6827755 -9.80169 -18.1126 6.515902 0.068412185 -8.203097 6.7189627 14.698318 5.3667154 17.435207 10.306337 -2.3569741 -13.496832 -3.7111754 9.795921 -18.223978 28.081108 27.716818 -2.5349963 9.425897 27.140457 3.271534 -17.624704 21.279541 19.378534 -7.540132 -8.635762 -5.24168 40.811295 -2.5730133 -5.0259614 -6.362656 11.5426035 21.699482 27.412745 -30.87245 -6.852925 15.830066 -18.800547 3.3906686 5.424839 -1.0206499 -13.543601 8.285215 -2.875657 -0.03591866 25.058153 11.943948 23.578465 -7.707292 -29.818121 -0.04427414 -11.862977 -16.69059 6.6595883 -21.51849 29.081896 10.8631315 -15.581935 1.5798258 -4.702364 12.131683 6.548894 2.637652 -3.1337385 -9.05598 39.142017 28.7495 -28.692951 -34.01635 20.26496 -10.207271 -12.814857 15.728141 20.326742 11.241989 -8.304157 2.4750762 10.822395 15.844015 25.133114 21.706526 5.461648 -14.282597 -11.545418 4.8121367 11.918323 12.282739 6.345008 -5.71504 -19.315258 -9.325644 10.981943 17.62199 -6.141855 -11.737025 14.61529 11.638639 11.104088 14.440522 4.9274354 2.1514137 2.2900698 -5.162263 14.159049 9.660726 -26.55585 -4.3824086 15.714681 1.0428089 1.5131555 17.365847 -15.855591 11.80538 -30.64683 1.0751622 -11.853219 14.205879 -19.666227 14.846952 -1.3817251 3.0420022 -27.65471 -10.896849 8.553988 7.1195807 15.5603 0.30181116 -7.6720862 3.9911633 14.991846 0.78317934 -4.6816673 -5.263724 8.067469 -13.887457 -3.7489805 -6.5727844 -15.75121 9.183409 25.515026 12.570113 -1.2363423 14.1544285 -11.522406 0.4655192 24.265446 -14.612871 6.93065 -2.9033644 1.9355298 -22.133123 -1.9904443 -2.846869 5.8035345 1.7496489 14.861575 11.582021 20.80586 -16.369854 -9.218936 4.3185687 16.135693 14.388732 19.654245 -2.167299 -7.504918 -0.45628953 -11.903145 -3.9621067 -15.404039 5.007937 -1.1891872 2.545008 21.535284 -2.9257836 2.0447385 2.7296913 12.654959 -6.0496473 35.5582 -11.501963 16.553778 -9.183105 -9.342389 -21.584751 2.532504 0.113974415 22.384552 10.68987	Phytochelatin 4 is a phytochelatin that is a nonapeptide consisting of 4 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is a phytochelatin and an oligopeptide.
227848	3.357985 6.620305 -2.3883092 -2.507976 -7.2241063 -8.638932 -4.79609 -1.4922118 4.220594 9.922338 8.553687 -5.7704225 -2.2121022 10.764874 2.9098155 2.0225236 12.318073 -2.5543222 -13.974315 6.28314 -4.671734 -13.839509 -9.21143 0.30283546 -8.185084 0.9204445 -0.25754836 14.8043375 -0.17947873 -7.906101 0.15854615 -0.69476295 -1.3368483 6.381271 10.500461 1.5213296 -2.7282007 7.502152 -4.8930683 1.0340104 -7.2396035 6.33422 11.009866 -4.825558 -1.1331663 -2.4818466 1.5048779 -1.4326185 -3.4194493 6.3109837 7.2947936 -6.701899 5.4124913 0.026984125 4.9941845 7.4336042 -1.7077013 6.406017 -3.324778 -0.09362796 6.3407607 -4.7576427 -4.0106835 12.257057 -5.1036906 -1.9171531 4.477366 5.271501 2.6772137 -3.4555593 -3.9852018 3.0286136 -9.105324 1.0495352 5.7799215 -4.8070455 -4.9953656 10.067863 5.0328298 6.2539353 -4.6566014 -3.513137 -1.0683128 8.010572 2.3023887 -7.287531 5.1835003 -2.8113973 13.80093 -5.044296 3.252202 -0.16719984 -2.9104097 3.4424498 -4.5558004 7.254304 2.066918 1.4827256 -3.4798532 -4.326998 2.1237712 -10.205819 -9.693819 -1.3802111 5.5986514 3.6079516 -7.1382413 -10.601566 -5.554628 10.504888 -9.706734 1.6753218 2.8180115 -1.5887445 10.178588 -5.304206 -0.62790805 0.22278932 4.8715477 7.1159396 2.0883179 3.1302886 -5.696011 -3.5386608 8.762521 -13.201669 11.128901 6.2472563 -3.917312 10.946044 4.099628 2.9663723 -12.806876 4.680507 12.283797 5.521816 5.8045616 3.612842 12.109317 10.17382 -6.308297 -0.21353182 -2.0304813 4.211132 2.9280581 -8.851633 -7.595263 5.876429 -5.0995593 -0.09833397 -2.88237 -0.97515243 -9.898846 1.407265 3.9653425 -0.6219945 9.002016 4.8799644 7.933921 -4.8095164 -8.01809 3.102643 -8.18086 -4.0611973 -9.948573 -2.7211027 12.442238 4.0390787 -11.107414 -2.2943125 2.8523345 6.899192 2.5357854 2.1990721 -2.6288762 -4.0601907 4.1112976 10.445213 -2.8619049 2.7330837 -3.5914943 4.8963885 -11.706247 -0.05780495 4.6342397 -0.8521535 -6.0974007 3.7162845 0.7256949 1.1294183 8.689109 7.3335695 6.9535985 -5.813772 3.9700224 1.3880002 10.263623 -0.026328346 0.48235047 2.7764761 0.6649797 -0.7141379 5.0999813 8.619395 5.9071875 5.9084973 4.8037505 0.22367609 3.3190587 7.621213 1.0662004 -0.56939137 -4.236858 -7.239159 4.1482854 2.6707249 -0.391683 -3.3437777 0.91670394 3.3797345 3.3829122 -3.598083 -4.7802577 2.1253884 -2.6862578 -7.186127 -1.7042737 2.8241708 1.2994629 3.0563812 2.0587294 1.4731609 3.36811 -4.007123 0.91628325 4.9239454 4.048425 -1.4485794 -4.273403 -10.298346 -4.808136 1.4090083 -5.2244215 3.5992577 -5.125317 -4.8421006 0.6903698 5.816312 -1.7543528 -5.866353 4.492721 0.97715425 -4.471684 2.196824 -0.46868604 5.7496924 3.9784477 -2.70954 2.8773193 2.4718018 -7.0506234 -0.42350784 -4.82581 0.061535843 -5.177663 -4.2535796 1.7172407 -2.283732 4.3720846 -4.0951476 -0.1402024 -0.77811533 -2.7862983 9.018912 8.997718 -0.55034626 -3.4936473 -1.5209973 -1.7675203 -5.4094605 -11.107312 -4.5816135 -0.66047657 2.0993683 0.66411346 -7.5917444 -8.55488 -0.89076734 9.842788 4.1470814 3.5056138 -3.4170232 14.659395 1.2427859 -3.342054 -11.799199 2.8330717 -2.3741612 3.2916229 6.7052927	21-acetoxy-11beta,17-dihydroxy-6alpha-methylpregn-4-ene-3,20-dione is a steroid ester that is pregn-4-en-21-yl acetate substituted by oxo group at positions 3 and 20, a methyl group at position 6 and hydroxy groups at positions 11 and 17 respectively. It is a 3-oxo-Delta(4) steroid, a steroid ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
449215	-0.17483184 1.6301242 -2.634881 1.3310325 -0.5191744 -1.2438262 -1.5907037 -0.016863972 0.32082683 0.9928109 -0.28918248 -1.9098493 -0.9651844 1.2869533 -0.75485224 0.40176755 0.8985201 0.6347734 -3.3129206 1.1752392 -0.90536094 -1.7683582 -2.087844 -0.82173103 -1.505997 0.96867967 -1.3133149 1.262692 -0.23491356 -0.661751 0.9426786 -0.6196474 1.8886179 2.9045126 2.5515501 -0.18971476 -1.7779436 -0.052283555 -1.0778382 -0.60207444 -1.252939 1.0423732 0.393265 0.45306218 -1.3118494 -1.1566892 0.35114324 0.8375042 -0.9053283 1.5793946 0.4951234 -1.2414688 0.9907672 0.8693237 -0.0022624806 0.6226511 -0.5944092 0.40284187 -1.1216552 -0.68916774 0.01081389 -0.1293443 0.14550886 2.1874056 -1.1680657 -0.776588 1.5634186 2.595828 -0.2933751 -0.46291864 -0.113246635 1.8047566 -1.5709546 -1.448998 1.1967459 -1.6352705 -1.7215754 2.491307 1.9078593 1.7522211 -0.88738227 -1.6465774 0.42073393 2.1926572 0.05555546 -0.70727164 0.918044 -0.56544536 2.741047 -1.7894332 -0.27836007 -0.45759243 -0.90167314 0.49381647 -2.938983 0.904807 0.1413208 -0.6854891 -0.5216185 -0.5328946 0.9097099 -1.2128593 -2.575089 -0.20073766 4.073925 0.069868356 0.6233175 -0.75761694 -0.4879656 2.0682468 -1.0501008 -0.56608325 -0.77052784 -0.32415348 3.852643 -1.3154002 0.5868808 -0.13305059 1.9782894 1.9138365 0.46917439 -0.3351942 -3.468669 -0.81115353 2.0951154 -2.960288 3.8561232 1.145017 -0.9217274 1.8265612 1.4241029 -0.7584635 -1.8685079 1.7283458 4.111907 0.1356402 2.2725477 0.3551013 1.2474377 2.1522338 0.62732863 -1.0866555 0.39453152 2.0050511 1.7567276 0.76155776 -1.3194075 3.1796725 -2.1210651 -0.52050436 0.59745777 0.4444916 -2.2307742 -0.33418682 -0.27741486 -0.09335744 4.0140233 0.49739686 1.0218318 -1.9608142 -1.4455115 -0.4580537 -3.0561259 0.11895535 0.85026175 -1.4206226 3.8730042 1.7471924 -1.0065655 -2.1201305 -0.29815954 0.7361331 1.9097787 -1.7213063 -0.43120313 -0.6871075 0.36525756 1.3984138 -0.1266883 0.8124167 -1.7612071 -0.04063522 -1.6431682 -1.7819966 1.5938878 -0.71119153 1.3537476 -0.66084003 2.1120017 -1.019191 1.837806 0.9021587 0.5743477 0.3844568 -1.510884 1.608579 0.43676552 -0.017026678 0.16667132 -0.32512963 -0.69740015 -1.8405108 1.1890899 2.5145602 1.4005843 0.5546904 0.2276018 -1.0023913 -0.13311125 0.5107032 0.9362177 0.55219954 0.4939451 -0.48911685 1.3783967 1.5742977 1.3110962 -0.35120785 -1.2863973 -0.56334305 1.3281069 -3.2723765 -0.8114197 0.44355953 -2.0229983 -2.3016303 -1.0954677 -1.9669226 -0.6102005 -0.33471718 -0.81639296 0.6113608 0.9832344 1.0654728 -0.028316893 0.7375179 1.2548763 0.4604268 0.053570762 -0.6555413 -0.06651443 -2.5229802 -1.4206746 0.97760266 -0.2075331 -1.2384918 1.1010807 -0.057982743 -0.10112174 -0.41794086 2.4882572 0.58508193 -1.083231 2.1285515 -0.6014029 1.8578331 1.495521 -3.2624626 0.0069188327 -0.5154073 -1.538659 -1.179014 -1.9550663 0.0499904 -1.1623589 -1.4383582 0.7705524 1.1206623 1.8164604 1.3148457 0.133632 -0.5050431 -0.41919982 0.3496147 1.9236442 -0.4659929 1.1635082 -0.09826148 -0.7059536 -0.21731025 -1.566543 -2.161625 -0.036924146 1.2166148 1.263626 -2.7965665 -1.764676 0.47546703 1.9738629 0.077698976 0.25734216 -2.4394813 3.018037 -0.44256666 0.7015963 -2.4638329 1.0664446 -0.93642247 -0.6176239 0.937852	L-cycloserine is a 4-amino-1,2-oxazolidin-3-one that has S configuration. An antibiotic isolated from Erwinia uredovora. It has a role as an anticonvulsant, an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor and an anti-HIV agent. It is an enantiomer of a D-cycloserine.
5356421	2.4461133 4.008526 1.0234044 -3.4760044 0.74311674 -4.745063 -2.1490679 3.9985967 -3.3473814 4.1724834 4.379302 -6.8975763 0.5867585 -0.54910517 -0.057352774 -4.3904214 1.2130734 3.3004212 -9.686317 1.0336355 -2.8734045 -4.1721635 -1.914132 -9.135691 -3.232733 6.246137 0.8156796 8.131387 -3.6630607 -5.7044697 0.35902297 -3.6867898 -0.2953314 5.640658 7.8543057 3.9415808 -3.6828012 10.25289 -0.9400978 4.515868 -2.4010444 -4.485304 0.24054748 -1.2258884 -7.842815 0.83391625 -1.3458823 2.6265488 -0.5992293 6.174247 5.1703224 2.3201866 5.5167108 5.151471 4.1417212 -4.5016136 0.024319533 -0.5425026 0.21623576 -2.683243 0.22810501 -8.387749 0.22567609 9.810517 2.7397869 -0.41150832 0.86422807 0.17008495 3.5249262 -4.5858536 0.9656707 -0.70387673 -4.34627 3.359713 -0.23222381 -0.22623345 -2.8822057 6.1943917 0.9460526 1.0046145 -4.5919533 -1.9254923 0.54910284 6.2639856 1.7730691 -0.47198397 2.2139528 1.6530564 7.984451 -6.092944 1.7319456 5.233465 5.1945014 -1.0669378 -0.46234763 -1.3456426 1.4738863 0.10636331 3.244485 3.0161939 3.5160983 1.8059747 -5.751197 -0.38477284 -4.793332 5.0923567 0.86120343 0.28863043 2.9542687 6.9050837 -3.5751104 4.00254 -6.4835415 -2.855692 1.4373318 -0.97188526 -1.8971682 3.7148252 5.5264754 8.346786 9.288675 2.7477195 -3.8580832 -0.8555229 4.5542417 -13.837924 7.514957 8.626058 -1.9699559 6.43497 8.47552 -5.0046372 -4.5516443 4.543937 8.02154 -1.4620515 4.399235 2.5094807 11.340556 2.915966 -4.5764127 0.3575706 0.9868556 5.0634885 9.619924 -11.228656 -4.640173 9.380383 -7.4253206 1.05236 1.9245539 -0.33236092 -7.9611683 1.8454791 -3.2626367 3.0703344 5.346485 8.34276 12.848638 -2.2846682 -10.912325 2.2444234 -4.3095336 -5.5436535 6.084266 -0.35859716 7.232404 8.361656 -4.653187 4.895167 2.8687265 6.5750127 0.67439026 1.1476408 -2.4642413 0.38334948 10.725053 4.9911427 -7.0602717 -6.9396205 0.014768958 1.6806166 -4.8825054 0.82708764 6.1603317 2.9696412 -1.8271365 -1.3916485 3.986852 5.798683 2.3291745 9.050751 -1.4501241 0.25965974 0.03692132 3.3797445 2.0294886 4.67011 4.5806513 1.7811972 -4.254325 -0.4799861 2.5633442 4.148594 1.8881032 -5.587493 0.42504868 -1.3569156 -0.023624072 0.5753046 -2.297729 0.093064785 3.334501 -8.490388 1.6948911 -0.94488513 -3.6977077 -3.3836067 6.201795 -3.8077228 -2.8436787 4.854823 -4.725849 5.28511 -13.204912 1.0575664 -6.119054 0.20319052 -4.05415 5.1872005 1.4004357 0.861035 -2.6881707 -3.3587015 0.2874845 0.84210217 10.122644 -0.7074583 -5.7664948 -2.4867752 -1.588689 -2.476851 0.7754787 -1.1216873 2.2487807 2.0796435 1.7946203 -2.2567787 -3.7289171 5.5011888 6.487798 0.3094145 -2.7103655 2.3672698 2.7202303 -0.8299426 6.321706 -6.3386464 -7.3385186 -4.5701313 0.8665734 -5.6049914 -1.2903696 -2.5784853 2.830379 0.07755938 2.943893 -4.675074 6.832142 -2.4516816 -4.5091333 -1.8553002 2.2733364 1.6369201 1.8095485 9.61875 -2.2888527 -2.8871553 5.030571 -3.1870806 -4.6270733 0.71945727 -1.0021846 -1.4037883 6.4185333 1.7237904 -0.30832112 -2.423889 7.629115 4.860628 6.1838136 0.35955274 6.650426 -0.2497124 3.3594043 -5.8412104 3.8732457 -0.25786093 3.1689355 4.7201495	Vernolic acid is a monounsaturated epoxy fatty acid composed of cis-9-octadecenoic acid having a 12,13-epoxy group. It has a role as a plant metabolite. It is an epoxy fatty acid, a monounsaturated fatty acid, a long-chain fatty acid and an epoxyoctadecenoic acid. It derives from an octadec-9-enoic acid. It is a conjugate acid of a vernolate.
71306346	8.803191 12.857173 -1.4989028 -16.799349 -9.806593 -11.476254 -10.187163 13.026517 -3.2305756 11.203738 11.496018 -21.444935 0.5508726 15.694895 -0.06513354 -20.872948 11.687593 -0.94111335 -19.413094 3.293378 -15.182927 -19.283264 -10.075764 -20.924002 -6.9673543 15.657869 4.9954605 20.62321 -7.1434383 -19.22362 -13.6779375 -9.490512 6.6173306 17.824677 7.9315357 6.3403234 -1.3560202 19.641266 1.1430371 16.032959 -9.252962 -7.7797165 5.1480746 -14.474529 -14.114211 3.3004706 6.1994567 -8.572507 -6.147561 6.845808 15.987324 -2.6160436 15.233882 22.40331 11.582848 10.708052 4.887543 -10.835764 -8.41608 0.3778438 10.909676 -10.968153 -7.6199875 10.389872 -4.776995 -4.904133 7.3201547 9.387126 5.993903 -2.6841464 8.62674 6.774935 -22.41036 -9.162576 -10.932355 -5.6225524 -7.615354 6.4610453 10.446873 13.294377 -0.12640506 -21.002007 -2.9795115 5.0129447 5.3327394 2.1746225 -3.4317675 14.026073 2.1101265 -7.80414 -10.955598 5.122442 2.872834 -3.2883584 -5.4873433 7.7269077 6.8071876 0.4707245 -7.164585 1.4476352 7.7712507 -21.467884 -17.497297 -10.479222 -8.635063 3.1164918 4.417477 -13.089532 3.7958248 12.264933 -8.149885 4.6269917 -19.600203 -6.5668907 10.059567 -4.676137 13.104204 -8.859329 7.8045835 19.625591 22.3195 -10.660212 -12.120142 -8.156916 5.999067 -19.566618 19.946209 10.461999 -2.644001 11.0801325 16.421755 -13.071407 -16.671415 0.45343524 24.241806 10.975765 4.883137 1.1592621 33.2872 11.563208 -13.247704 -3.9295096 -5.1137547 18.755299 14.959434 -23.489096 -6.0441914 9.025355 -13.383774 7.254869 6.1349673 -1.8678333 -33.889656 -5.087298 -7.7349405 -0.21902722 19.618626 15.16216 15.193812 -13.793095 -19.212296 9.508188 -5.3837423 -17.591892 7.142429 -16.689224 14.057129 10.850278 -6.9730997 8.533846 -1.8229907 2.3415754 9.676616 2.3114886 3.2649221 -8.585992 13.550705 10.726638 0.44221923 -6.1006193 18.80253 -2.0421007 -12.935698 -4.7169657 14.139792 -5.8714375 -22.173597 16.998297 6.9040227 12.260791 28.37102 19.496225 -2.6056776 -2.472189 -13.27608 1.7496369 6.9902754 1.6166625 3.6183836 -9.745514 -14.690983 -8.900934 7.9692516 17.744986 -11.551806 -4.5630445 4.858892 -0.39949095 12.455131 9.723034 -6.192056 16.363796 7.9515333 -5.534041 20.000462 -3.4717617 -11.964346 -5.5822964 6.122411 6.0288796 6.830593 -11.543161 -17.800001 9.993667 -27.437742 -4.7839584 14.401601 -8.169863 -2.8875325 -9.124658 1.5896645 12.42627 -5.3811636 -23.514647 8.163312 5.1999598 22.122395 -6.292854 6.4636574 -0.90346074 13.180593 -3.1185565 -15.14963 -1.6527802 1.3899472 -12.576198 8.57302 12.338899 -4.159382 -1.8919122 20.126785 9.32133 -5.3504744 6.592091 -4.9757895 7.1022725 23.769321 -10.006459 -0.25937933 -24.526983 6.495538 -19.769077 -5.6495695 9.339283 -8.089433 12.838153 -1.4965552 -3.4642625 7.3237796 -5.632024 -9.725042 11.733307 26.301561 25.954533 15.366159 -3.0840292 8.489793 5.323176 -11.544141 -10.931007 -16.148037 -5.5757174 -7.3804507 -6.0329933 13.002079 -4.480876 3.2715878 -3.7407346 16.1525 -9.875949 24.083977 4.7716 18.15551 -4.977262 -0.17950276 -17.730234 6.542685 7.277931 14.595939 12.699134	Cobalt(II)-factor III(8-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt(II)-factor III; major species at pH 7.3. It is a conjugate base of a cobalt(II)-factor III.
3007984	-11.9256115 6.66546 -10.519966 0.68316793 -7.164415 -15.450736 -9.369957 1.745103 -2.5527985 5.825346 4.8303566 -19.129078 -2.1492686 20.381664 -0.59108484 -6.294789 6.0689635 2.204906 -20.557487 7.7886043 -14.475696 -4.658047 -10.1125 -10.849162 -5.171505 -2.282403 -0.7227521 22.954027 -6.847508 -12.735187 2.7430556 -13.560374 2.3455772 7.6314516 10.343173 6.312606 5.718381 -4.7359743 -11.384505 2.841089 -3.3126068 5.68364 3.2642028 -10.31083 -14.0274515 -15.9436865 14.425026 -1.0765299 6.0268106 9.546257 17.48269 -2.4557927 7.6935062 7.6969666 -8.158959 -3.6063685 -2.6847725 -7.3129954 -8.215034 -2.0337727 -1.3462038 -5.237786 -2.611662 14.576863 -2.1371803 1.7387078 8.498113 9.16752 2.8157926 5.497586 -7.429941 6.070115 -11.144772 -2.0317237 1.9491947 -7.0010085 -10.537828 23.909332 10.9731655 18.707676 5.7157717 -4.440609 4.9030023 9.318352 -3.4254136 -5.044544 11.994462 -8.029882 25.257936 -13.929063 -3.2061586 -11.063895 1.0534467 0.44608882 -7.601085 11.368253 0.23486044 9.684507 -8.12001 -0.74938333 -6.4855943 -9.724932 -16.265455 -0.08564778 11.493716 4.4662237 4.4609156 -8.357314 -4.234268 9.183047 -4.138441 -14.368686 -19.138157 -10.743705 18.106934 -5.891283 7.187793 5.078939 9.112482 12.624658 -1.2332832 -1.309143 -14.056627 0.34420103 17.821653 -20.56103 20.39899 13.888175 2.339415 8.428907 18.279875 -3.1659594 -19.555643 8.124911 18.887428 3.8717997 3.4143434 0.53863305 4.9139376 11.898563 -7.0994444 -2.0266216 -4.673632 8.900319 23.683744 -8.928746 -3.2990024 7.7979727 -13.817107 -4.025173 15.650366 -15.855968 -38.24822 8.531266 -2.5085483 -8.806584 11.851374 3.5315845 7.5604496 -16.59235 -6.882027 2.5867019 -19.851067 -9.286942 6.4698105 -6.215892 30.499727 12.492988 -9.133423 -14.758001 -0.74688107 10.006604 18.750828 -0.3250395 -2.7813559 -17.03316 11.06467 14.192811 -17.886232 0.8982403 9.71443 2.7988172 -11.6107645 -7.9438996 11.754723 -6.475802 -7.4527745 16.604477 1.7971153 2.5203342 11.635945 -0.4368523 3.1183448 -5.435588 -4.4110928 -0.26393998 5.928327 4.4723935 2.1890466 7.9363275 -0.13428947 -18.99154 2.7857277 11.600222 3.197149 5.3537164 7.682915 -14.456992 5.5679455 2.7285624 7.4039016 2.0297704 4.498228 2.9329565 2.5019689 9.166332 -0.61015797 3.666617 -5.8999567 -5.7967415 7.0526395 -28.582144 -12.480572 -3.262847 -21.443018 -3.141948 7.2817335 -5.5791593 -6.340196 -3.0533555 8.406 14.366874 7.5915585 -0.6108491 1.2283548 -5.2191677 1.4491532 -0.5613535 0.5625346 -4.276584 -6.4178686 -13.147895 -7.9272223 1.7692939 2.8789883 -6.4449625 2.5478196 -1.4397868 -12.669237 -2.1193852 15.940748 17.383873 2.2848372 0.1896813 -11.468356 5.296902 9.542019 -10.835645 -0.5148349 -5.7476344 -4.260701 -6.0809855 -17.451242 1.404332 -14.239402 -0.01310277 -2.0382195 3.346691 5.162526 13.454417 7.418366 -18.780684 -3.9396157 16.983675 22.693134 -8.203239 7.6848345 12.824213 -6.969986 -8.930228 -28.79985 -8.253806 -17.555708 20.59137 15.637969 -7.0820193 -2.284317 0.60593426 17.845856 1.312048 2.0124369 -2.6733775 27.077284 -11.00686 -1.0660031 -19.774555 3.0996122 -2.5327182 -5.4299927 12.910738	Beauvericin is a trimeric cyclodepsipeptide composed from alternating methylphenylalanyl and hydroxyvaleryl residues. It has a role as a mycotoxin, an antibiotic insecticide, an apoptosis inhibitor, a fungal metabolite, an ionophore, an antifungal agent, a P450 inhibitor and an antineoplastic agent.
91845613	-8.072813 15.925118 8.277964 -6.0786223 -1.1637199 -39.688618 1.8031193 -1.2287664 18.455633 7.7779255 3.8113594 -10.8193 -17.848795 10.394175 7.9901443 -4.1984344 8.537923 -17.012367 -46.846024 21.469584 -14.597617 -30.814552 -20.350958 -11.62008 -16.98057 4.598654 6.870202 13.001799 2.408993 -15.669704 6.527879 -7.057933 2.9397025 18.048172 32.230515 4.6439233 -10.066474 20.64269 2.979459 2.552985 -18.82995 6.194614 -4.933301 -0.43919855 -7.9582753 -1.19599 -1.8189318 15.071907 -2.1783898 41.176517 16.63091 -3.9301822 19.405798 3.4640336 30.46912 0.04629706 -3.4538074 20.304695 -7.2229586 -5.886642 7.105792 -16.071058 7.929452 12.830784 -13.649799 2.2423663 12.258029 6.050973 -1.168341 -11.961518 1.5470171 11.326193 -23.031998 7.314299 -4.209741 -11.007214 -33.683662 19.934496 -0.55385226 7.9330964 -22.72834 -14.007423 -9.723297 8.559787 12.97701 -8.657695 17.332869 7.0708423 20.37621 -5.5800877 -3.96931 -1.9070644 -0.6904087 8.657919 -3.0852568 -4.3246837 14.662454 6.550523 -0.57394594 -5.2315784 20.475946 -1.4171548 -25.240002 -4.556638 14.247458 3.6369195 -7.020812 4.4636846 1.9376924 11.1931715 -15.710734 6.224251 1.712913 -3.870341 27.34613 -18.518137 -9.096154 13.404773 18.96983 16.624344 17.37269 8.44896 -21.990713 -6.1195555 13.755937 -37.117413 34.03848 20.720753 -23.574814 16.213057 2.9421158 10.904978 -26.762695 32.803944 39.95815 5.4905357 5.6124005 -6.7246027 36.71792 23.822124 -16.169905 -2.5530372 6.163501 11.457539 43.71476 -21.28507 -13.207565 32.129456 -25.187784 2.9176342 15.038588 7.679478 -22.017984 10.721227 1.7153891 9.139022 33.928318 20.338053 39.95474 -10.368795 -36.76131 1.465478 -16.781687 -5.4497657 12.086801 -4.455395 52.5457 14.770176 -21.39414 3.700388 14.698748 24.479984 15.07812 -4.389785 -7.7192817 -0.646716 31.416643 29.731052 -10.527763 -11.862499 -18.294415 2.67195 -20.33453 4.446091 3.9767566 -5.019625 3.9177656 -12.174814 9.3509865 1.8445021 15.009621 12.84954 5.485832 8.60694 3.015786 11.969782 5.4479604 4.1341166 5.3206744 3.1510034 -0.33097473 -1.576433 11.391057 25.92913 10.110219 -2.4549468 -3.8181388 2.0432477 0.3533381 13.11215 5.736754 -6.866861 -12.967745 -6.976512 -9.948666 18.446602 -6.2230487 0.9431605 11.972543 -9.987583 -3.958214 2.139673 -2.8964727 18.669579 -11.896553 -14.97686 -18.738607 8.97229 3.1391535 13.794323 -0.055362016 5.2310166 0.7306183 1.0043211 -0.90411854 0.3564681 19.141596 -0.3206946 -28.424805 -11.904039 -3.3595934 -1.3121761 0.4430557 -8.279661 19.228006 4.734405 0.58990717 -13.221227 -6.5331717 -1.4369105 9.480147 7.8786736 -8.896499 12.714875 10.948413 11.329278 3.2043452 -26.315554 -10.403503 8.425875 -9.665369 -12.995285 4.059004 -3.7622902 4.666727 -5.8725696 13.185388 11.0604 21.887877 -8.490188 1.4308615 -0.7168651 0.53400576 2.6562693 30.620293 28.101454 -4.756978 -13.319239 13.820501 12.524562 -2.1528957 -2.6415365 5.7380443 3.3270545 23.109106 -15.151082 -11.237527 -5.069972 24.60413 7.087142 14.147001 -11.898242 35.39282 -9.525501 6.582206 -31.857498 -7.77981 -5.814644 17.538889 8.371679	Beta-D-GlcpNAc-(1->3)-[6-deoxy-alpha-L-Galp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)]-D-GalNAc-ol is an aminopentasaccharide that is 2-acetamido-D-alactitol which has been glycosylated at positions 3 and 6 by 2-acetamido-beta-D-glucopyranosyl and alpha-L-fucosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-beta-D-glucopyranosyl groups, respectively. It is an amino pentasaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
70679201	5.65583 9.861692 3.3268063 -14.346025 6.712429 -11.863401 -4.3928127 10.913793 -10.152911 6.6401534 13.98208 -16.879366 2.2126045 0.06927028 -1.390034 -9.150455 -4.6751366 8.466176 -22.459923 1.0915433 -12.654785 -11.26362 -3.1434875 -22.551302 -9.645882 15.659824 1.3226875 19.17993 -11.651781 -13.011623 2.0798323 -10.629521 -3.4948227 11.74111 16.490797 13.407316 -8.719298 27.63314 -5.937347 12.7634115 -4.8580976 -16.844883 -3.7999616 -5.2677517 -21.99193 0.9639281 -0.58843195 3.8828223 -0.94915545 9.616937 16.318405 4.7522893 13.689349 8.04905 12.482307 -14.968156 3.433155 -1.4357862 -1.4402735 -10.007179 -2.2384062 -21.715273 6.6240726 23.675072 9.420415 2.8075116 1.687725 -2.8459835 6.7585077 -7.099193 -0.8702301 0.1633499 -11.826441 10.936685 -3.517663 3.367105 -8.087658 10.607628 3.324331 6.8871245 -13.138862 -2.1459394 0.098073855 13.207761 2.94649 -2.5144348 8.923895 6.4568014 25.313303 -9.635189 0.9498014 10.665303 12.001492 -4.0943584 -1.9499952 2.0978324 5.1337056 1.017346 9.201807 15.613917 11.547847 9.785721 -8.103218 -1.356917 -17.393488 7.333397 1.1414945 0.30900258 8.855737 20.293869 -13.685382 6.168423 -19.18094 -3.2574296 6.530567 2.5452368 -4.66236 7.8973575 11.078238 18.822945 24.223194 6.772144 -15.150964 2.1943588 8.419753 -34.97772 19.171942 25.420166 1.1182722 14.312539 23.118832 -13.739676 -9.666091 8.34839 13.136608 -4.5858603 9.48304 4.4295754 28.503508 -0.7017778 -12.404473 2.7245362 2.0506473 10.672088 23.799904 -30.07431 -7.007737 23.237448 -18.178164 0.9572562 7.302736 -1.458703 -18.409243 6.334106 -10.330505 7.090355 8.472209 21.772835 29.322414 -2.5595033 -17.328049 8.193307 -12.899871 -15.783592 16.67438 0.5425235 11.081055 18.670662 -9.280267 13.524517 9.452246 22.07488 -1.6929128 2.0376785 -5.4833407 -3.4591534 31.124002 11.519248 -22.817234 -27.375124 2.9138515 4.6025763 -10.491738 -1.5817049 14.934843 9.536548 -6.4273934 2.5620701 9.037205 17.963514 9.219597 26.992567 -5.3067093 -4.8726277 -0.5094116 1.7367004 1.6120142 13.162235 8.76097 2.8290753 -13.089372 -2.5874145 6.7817974 6.6058517 6.45916 -11.529544 1.7536776 -0.87095225 3.9529884 2.152592 -7.2624702 -3.4968555 6.53372 -15.987701 -3.121605 1.0314206 -11.231832 0.6974902 18.477226 -6.4066067 -6.766697 10.632062 -9.592413 6.3583736 -33.246483 0.749158 -11.246775 0.014163729 -10.630524 15.127068 2.378163 6.2956157 -11.231154 -10.096208 5.4038954 -1.2403868 20.75965 -0.59731245 -10.20826 0.429936 -2.3483233 -3.9228091 7.989833 -7.9513955 9.816415 7.31349 1.8794522 -4.5480394 -6.622177 14.071203 9.844321 2.2886965 1.2175026 5.250215 2.01843 -5.7583556 11.169326 -12.929442 -12.914096 -8.238413 6.1781597 -10.528985 -2.5118694 -9.312274 15.080873 0.60984623 3.7359722 -11.082506 14.954827 -7.254487 -10.159794 -6.5436163 4.1082325 3.0519347 6.2431912 21.548903 -5.431607 -8.151102 12.94881 -8.630463 -7.847647 -2.4068544 -8.104338 -1.2804462 18.259434 6.902356 3.2821646 -1.2987404 12.015129 9.190814 18.149923 6.591058 12.137015 -5.239968 7.7452908 -14.979089 3.5457187 4.4990687 8.523279 10.078368	N-henicosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
190	-0.72996455 4.7895727 -0.64895976 -1.0360078 2.2661822 -4.4049006 -5.126035 3.6223109 1.5366023 2.3720114 1.960793 -4.6305513 0.7861954 5.0216656 3.3879423 0.44560456 -0.008001577 0.55490416 -7.6705656 1.6607096 -3.9331908 -0.47443116 -3.9191043 -1.6237342 -2.7097578 -0.30903134 -2.151047 2.7111194 -0.086343884 -2.8489294 1.5983322 1.3993455 1.9781871 1.5113419 3.7060976 1.0738249 1.2043017 2.1124892 2.8586087 -2.2961307 -0.86641765 -0.20579582 -2.4484348 -1.7927423 -2.5874393 -1.2067719 2.2062209 -0.21381125 1.3370619 1.5008667 2.0614443 -1.0276871 1.762274 2.2006412 0.46429268 -2.4987566 0.5338962 -3.1249483 -2.8315756 -3.3093202 -2.2957685 -0.16025417 1.7583274 0.41241378 -2.575398 -0.44267792 -1.3465197 1.0901366 -1.1025437 2.8297386 -0.65542865 0.14081886 -3.2826023 -1.9530783 -1.2973962 1.9074981 -2.89853 2.3146572 2.5962505 3.7179017 1.0408236 -0.4827853 2.4215703 3.391617 -1.773899 1.572642 3.3663094 -0.889336 1.4986068 -3.3113997 -2.3427725 -2.8487608 0.30675185 -1.698922 -0.5650664 0.6245506 0.00033161044 -0.7692378 -1.8760358 -1.3565446 -0.94448256 -0.8260367 -2.59475 -0.16711096 2.8021095 -1.614989 3.4075525 -0.5926278 0.4285233 2.1464465 -1.6229156 -1.5698752 -1.9347596 -2.969366 5.0426474 -1.9828727 2.8822558 1.682916 4.824567 3.2768636 3.1926014 -1.3946459 -6.4210176 0.4953971 4.7453074 -1.2054099 7.1205053 1.2769706 0.2817363 2.8453374 2.8837798 1.0678899 -4.6401258 2.9037073 6.7698493 1.2077062 -0.35204327 -3.3906631 4.506918 5.706267 0.9639695 -2.1685307 1.3367004 4.9308324 3.4487147 -2.626423 -1.1953677 3.4368253 -7.115616 0.6646438 3.9551759 0.59381235 -8.092107 -0.43163717 -1.2087944 -1.5605224 4.4578953 1.476734 2.4461718 -4.1283164 1.067853 0.3176232 -4.358322 -2.0873184 1.8918885 -5.267641 5.23253 1.4601848 1.2700943 -0.9289532 -1.530642 -2.854883 4.537464 -3.4318604 3.0185328 -0.9369569 -0.75613844 -1.8701969 1.8791478 0.6373498 1.933957 -2.088324 1.7084563 -2.8200002 6.048365 -1.8387892 -2.0777228 1.0969875 -0.752761 -1.9174247 8.530314 0.005976051 -1.8343831 -1.6689045 -2.9726717 -0.6255417 -2.1827216 -3.2871735 -0.69957626 -2.7868567 3.8928607 -3.7684412 3.3720908 1.8660576 -0.10039258 2.5888386 1.2896407 -2.98553 5.1765394 2.9835007 0.04656662 5.282776 3.226878 5.4186115 2.9029856 4.1386037 1.6614437 4.73991 -1.5173321 -1.1567184 1.1076151 -9.52507 -2.7954686 -0.5580072 -3.8697813 -1.784092 2.6746366 -4.4819574 2.0003664 -3.9460216 -2.3957791 3.705688 -0.11651933 -1.6084619 0.31812173 1.3074155 1.4051514 -0.59467554 2.592287 -0.24838035 1.6293201 -4.1899004 -2.7619607 0.11883962 1.5027015 -0.654762 1.2112329 -0.48544937 0.21004762 -0.5527953 2.6338289 1.6558323 2.6754217 0.124680154 -1.9237487 2.1177845 1.0095919 -6.4955096 0.25510424 -2.912222 -2.4519916 -1.5579522 -2.0918012 3.0898228 -2.719931 0.15068668 -0.6219927 1.8938016 -0.3442638 1.666288 0.22052121 2.263675 1.3170624 2.3917806 6.227088 -3.8548653 3.5023637 0.09800295 -1.3656306 -1.0631726 0.14249903 -2.0955205 -0.61442465 1.4964966 0.83479136 -4.427048 0.52996725 -0.89494336 0.14174238 -4.350918 2.66212 0.48247728 1.1279361 -2.143792 -0.45380503 -1.9729682 0.12581125 1.7759862 -0.5985603 -0.3687685	Adenine is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase and a member of 6-aminopurines. It derives from a hydride of a 9H-purine.
118797965	2.0907416 5.381574 3.5500495 -11.617648 2.7310724 -11.459243 -1.9135342 9.123917 -3.2151582 6.253144 5.934437 -12.590412 -2.1208496 -2.5600233 -1.3476294 -4.681868 -0.25119033 3.7894564 -19.971737 3.7628722 -11.432167 -13.249904 -4.730175 -20.72452 -5.9947233 12.89175 3.1149614 15.185065 -6.9476614 -9.399937 2.2866395 -8.160775 -0.3470739 10.789347 14.85823 8.460249 -8.956735 23.184952 -5.0361347 10.7541275 -8.329728 -11.200646 -0.2876966 -2.1999707 -14.303797 -1.1507797 -3.105959 5.1947203 -0.8998382 15.740154 11.070209 2.4957213 10.665155 6.025677 10.836597 -9.170514 2.5534227 2.20849 0.9465021 -4.1536345 -2.54813 -14.569697 2.931234 18.084404 4.9465556 -0.86832553 0.97541064 1.622454 4.020747 -6.036001 -0.6993543 0.8868069 -10.648804 10.5220785 -2.759097 -2.6471357 -7.4699965 11.228792 2.2433295 4.567152 -14.936882 -6.241444 -1.8141413 9.931221 6.4299874 -3.2501638 5.6745486 4.394292 19.093441 -9.081918 1.4685942 8.710711 7.7421155 1.045711 -0.462058 -2.5866504 3.410316 -0.9393054 5.870761 8.384358 9.876755 5.7263174 -10.230896 -2.1153226 -7.360212 7.936983 -0.46728674 0.9349754 4.252971 15.180087 -10.533362 7.3979754 -9.614686 -1.3271451 7.64589 -5.6941833 -2.0212426 7.257064 8.710614 15.569154 17.349983 5.6851964 -13.416435 -2.2485657 5.7183123 -25.65962 15.677778 15.799093 -4.327937 10.083298 15.816761 -8.948925 -11.239477 11.722878 15.385808 -2.245616 7.0425553 3.6891336 23.58827 4.2936125 -11.411742 1.5464454 0.58456033 9.381891 19.636526 -21.765366 -10.152281 20.151934 -15.272104 3.022682 8.160852 1.1505427 -10.615804 5.2774196 -8.305414 6.5955505 15.214603 16.26298 24.816967 -4.395549 -20.078186 2.1329112 -11.0471 -10.9453535 9.791286 -0.1310997 15.896874 16.5833 -10.568358 8.70936 6.288042 14.450396 0.2713732 1.0128499 -4.056532 -2.7859406 22.085007 11.731055 -19.257713 -18.911198 1.2655017 1.220586 -10.440918 3.2568557 10.798409 6.2111073 -2.8546348 -1.5312628 6.7391596 12.32615 7.4110303 19.215683 -3.1048167 -0.2587071 -1.7864594 4.1059337 2.1282418 10.418588 8.303865 2.9585714 -10.322798 -1.5178562 8.065368 10.620376 3.6281402 -11.371591 0.8440784 0.71337616 -0.44151333 3.6042309 -3.1833832 -2.8565197 2.8566947 -13.846873 -1.110169 1.901184 -10.690628 -2.7704146 11.021515 -6.0364656 -4.41934 9.020148 -8.094717 9.225347 -24.731869 0.68819785 -10.031657 3.5464528 -7.7481384 10.296028 0.44460344 2.931193 -8.913734 -5.9499083 -0.032860186 1.067723 18.400833 1.1394793 -8.790243 -0.2010338 -2.0625565 -3.9143715 2.7677457 -2.9800613 7.751957 5.0982156 3.65181 -5.448167 -6.854659 6.915086 12.038002 -0.15121907 -3.2714567 4.2363663 2.099043 -1.9381593 9.958235 -14.311074 -9.8325205 -4.124272 -1.8880681 -10.708179 -0.7921131 -4.720305 8.336777 -0.95965195 4.5162396 -7.219781 13.304961 -5.2558103 -7.769837 -4.601924 3.8512604 3.4452357 7.502242 16.329813 -6.1484222 -8.871774 8.342416 -4.538319 -8.212888 -2.7572277 -2.1241522 -3.2880394 13.065122 0.6532689 -0.8880164 -1.8773481 12.927639 6.6278105 12.338115 -0.48841187 13.106235 -1.2790712 3.9434865 -17.41982 8.28085 -1.4870905 8.129249 9.349754	(26R)-26-[(alpha-L-ascarosyl)oxy]-N-(2-hydroxyethyl)-3-oxoheptacosanamide is a hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 26-hydroxy group of (26R)-26-hydroxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy fatty amide ascaroside, a N-acylethanolamine and a monocarboxylic acid amide.
86289957	-0.1656733 12.253625 7.3945975 -0.9861826 0.16682553 -26.231594 2.4107263 0.24009132 15.96002 5.888058 1.0488583 -7.39523 -11.078358 11.27602 5.4929237 -2.3635135 8.966506 -8.524131 -30.78563 15.594944 -7.6305423 -19.141293 -15.254042 -6.0604396 -12.604396 3.3246815 2.2952597 9.449228 0.9017662 -6.6200204 2.580792 -1.8122234 3.6590517 11.142161 22.352667 -0.7750774 -5.619854 12.785709 0.9222097 -1.9713848 -14.689946 4.7382393 -1.775238 -1.3000146 -5.5032506 0.882624 -0.97823036 8.448962 -1.5254238 22.520918 9.825336 -4.8408356 11.665347 1.4320663 16.530409 1.1685592 -5.7305593 11.301824 -6.584277 -4.844866 6.2991176 -10.194443 2.2618318 11.32333 -5.913551 -1.6721001 4.0121155 5.246269 -0.42243797 -9.550622 0.2732913 6.3538575 -12.2640505 6.331596 2.4492493 -5.928424 -18.192217 15.429609 -1.8743701 2.756396 -7.546799 -8.855474 -5.7694893 2.0266201 3.6156065 -1.3960571 13.854855 4.2124715 10.898853 -4.5485015 0.48711884 -1.3070098 -0.16102831 1.7723354 -2.0250225 -4.2394757 12.33192 3.9690702 0.5198444 -3.6895585 12.558362 0.93661785 -17.165571 -0.9076097 10.848385 5.033235 1.4287432 3.223715 3.5784564 6.8147535 -9.798459 6.972209 6.129966 -3.442656 19.885237 -11.37392 -6.4860005 3.0951414 13.041201 10.1484785 12.312015 4.1637893 -19.175646 -3.1662056 7.2937922 -23.472042 17.852053 10.634282 -13.478148 11.788581 -0.3156789 5.999267 -14.535547 19.03881 28.528994 5.4078565 10.057132 -2.8322952 20.526522 16.950222 -9.731225 1.1676588 5.4692917 4.9154177 27.712 -10.139573 -10.928547 21.043259 -16.619722 3.3439379 12.660465 5.666103 -15.006204 3.2398152 -0.59894305 9.50238 23.60791 14.629309 24.061615 -6.275606 -19.46907 1.3575654 -12.802749 -2.0126178 5.791674 -3.5392275 37.143475 7.559043 -13.691108 -0.09604393 11.209236 15.165791 10.502678 -5.0566525 -4.8702254 0.74777377 17.555244 13.61196 -1.8368479 0.39312226 -13.941253 2.0277317 -12.753071 0.26106358 3.4317694 -3.62641 6.0005546 -9.535199 3.9473314 -2.8946786 9.409035 8.25913 3.147156 6.6521087 0.8055584 10.390452 4.6768036 0.42434254 0.6333259 2.2163658 0.59456426 -1.377666 8.158865 16.71646 8.889776 -0.60621333 -1.7037867 0.42435074 2.15115 12.745354 3.4316602 -2.0708551 -11.02074 -5.2667956 -6.739786 8.27464 -3.311453 3.1536434 9.551314 -7.433455 -4.1582155 -5.380493 -0.46642143 13.2150545 -5.179277 -13.893618 -11.670965 3.3552527 6.7662745 3.9092515 1.9640048 3.8535497 3.1662607 4.074566 -4.822177 -1.0928403 14.824827 -0.65597165 -17.597548 -7.8894897 -3.9106789 -2.130674 -3.3202496 -1.4621027 12.071553 1.4206057 -0.83783334 -7.9138474 -2.2193573 -2.8355186 4.093917 3.7927 -8.0148 6.116236 9.897732 10.845801 -1.5268964 -18.792032 -8.529185 5.567875 -10.799183 -7.437086 4.271476 0.041370373 4.456359 -6.6128345 9.229845 4.140456 9.144349 -3.3442402 1.8087702 3.3590639 0.2263332 -1.6573417 20.46146 19.659697 -1.2704217 -9.42137 6.3889656 8.209567 3.2590804 -5.656099 -1.6045878 -0.81258184 11.379667 -12.317118 -7.3036194 -6.1261787 13.980771 4.2337127 4.556132 -8.808504 23.109787 -1.2714928 4.300451 -18.649578 -3.0422816 -3.6501026 11.413134 6.59354	Agrocinopine C is a member of the class of agrocinopines that consists of sucrose and D-glucose units joined via a phosphodiester linkage between position 4(F) of sucrose and position 2 of glucose. It has a role as a plant metabolite. It derives from a sucrose and a D-glucopyranose.
86583351	5.518967 66.659935 22.796164 -31.213234 14.079789 -111.97978 0.8718451 32.976818 29.51955 31.607847 25.79097 -55.248966 -36.951096 13.036973 9.785703 -25.536346 20.098646 -9.390377 -144.34975 58.50943 -58.41214 -86.006325 -52.665005 -73.0187 -52.31155 37.782795 13.969633 67.64715 -22.106071 -49.39224 15.846137 -31.403898 2.3073447 64.18171 102.52894 23.38881 -36.723354 105.28783 -6.3938913 25.105751 -62.369835 -7.0387754 -13.3684225 -15.135737 -66.433876 -4.93773 -12.284631 42.585762 -10.792113 110.60041 68.44289 -0.14541784 63.683052 32.069366 84.31339 -29.12119 -2.8118834 35.8574 -25.089327 -31.657635 13.778206 -77.202446 24.155571 89.67348 -4.9312935 3.7314603 24.588993 7.383025 21.495008 -28.541359 -0.037294134 20.709852 -77.808 49.221695 -8.76229 -17.607832 -83.42537 76.7367 5.323239 26.203526 -74.16921 -40.65053 -19.848333 38.61857 32.546715 -19.969618 59.972622 30.864191 94.9029 -37.675186 2.8582125 20.725464 18.531036 12.626305 -13.912017 -16.073853 51.919907 -1.4848859 28.152401 12.566149 72.04297 22.66563 -81.82192 -14.54074 -0.97576207 30.237469 0.13146788 7.660225 19.941055 72.105515 -59.20334 36.143726 -23.318043 -7.7568693 74.240204 -38.183678 -29.116657 35.731396 71.44913 64.910934 82.951965 32.152084 -95.71978 -16.982965 44.991463 -139.08247 108.23327 87.36266 -45.18365 65.3474 53.559097 -4.5790277 -79.682915 97.470345 127.9604 2.9587226 42.26982 1.8447119 129.3185 59.12804 -57.89677 -0.9601543 8.543752 45.514103 142.61469 -103.13602 -45.82553 123.3274 -88.35249 19.822943 54.482666 24.61148 -77.9387 24.595476 -21.752993 47.21639 115.32037 98.80933 143.41396 -25.45521 -117.25466 8.072594 -76.676476 -30.71365 52.637524 -16.68343 153.90889 63.617996 -74.00649 26.931108 54.833294 88.346245 35.548588 -10.133202 -28.210123 -4.2862024 126.60702 81.26951 -59.25082 -63.405685 -37.703663 9.941145 -64.93585 8.61517 43.418022 9.499621 5.3858857 -27.326023 43.373013 31.012285 45.15491 84.702034 6.150612 20.949842 -1.49462 37.656544 22.688915 29.240932 20.301 14.004646 -36.043045 -16.178083 48.00841 79.076225 40.6872 -27.228817 -4.266726 3.0634146 5.0077405 51.467007 -1.3359467 -17.81663 -13.921696 -46.501106 -22.69307 34.349644 -41.77462 -5.5463715 65.46986 -33.80495 -27.872173 18.337336 -24.489595 66.68209 -98.6264 -37.20939 -65.366974 23.983765 -11.354887 49.821255 4.2962565 29.253138 -15.702234 -19.656872 0.87800467 7.9998145 99.533936 -4.0757165 -80.31189 -28.394482 -9.503219 -10.827533 15.39118 -23.87756 63.17076 12.785364 8.876714 -42.926075 -26.808012 16.239876 45.67061 12.642646 -27.405834 30.29379 28.364817 25.84447 24.491142 -98.93184 -48.385765 5.0468154 -21.128866 -52.48634 11.935698 -27.782867 46.596348 -21.4272 32.70917 -2.90517 72.22165 -29.971191 -12.5722885 -5.0184526 14.4361315 -1.4654162 82.31317 103.14995 -30.586987 -63.907253 53.532234 12.700333 -11.836888 -22.289526 -9.351491 -4.426235 77.535736 -29.627024 -13.997048 -24.888151 70.1368 19.559607 58.03535 -27.505709 102.01533 -19.488226 30.813595 -105.02395 -1.1930645 -14.968577 53.140953 46.717884	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A) is a lipid A derivative that consists of a branched octasaccharide phosphate made up from two D-galactose residues, two N-acetyl-D-glucosamine residues, a D-glucose residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As and a dodecanoate ester.
10323609	5.572153 6.728016 -2.2636275 -4.2307167 -2.2671156 -9.440103 -4.6401906 2.9453192 0.7614584 11.013434 8.868795 -9.331716 -2.4102879 8.445636 2.3210201 -2.710579 9.431282 -2.9933183 -12.924918 8.336949 -11.893497 -11.144639 -9.943673 -5.3589277 -9.194942 4.4903173 4.4618063 17.102238 -4.7722387 -8.598924 -0.6473012 0.94673693 -2.238766 10.926451 11.969764 2.3608985 -2.6197972 8.891819 -7.06563 2.6886296 -7.0391035 -0.39275345 11.895796 1.1673824 -6.9952884 -2.0506656 4.701554 -1.6930249 -3.7295957 8.96305 6.267518 -1.6169548 7.9762335 0.5142202 2.7408028 6.786603 0.20548454 7.038378 -1.70711 -2.863295 6.9155664 -7.285904 -1.2069265 11.026912 -5.791926 -2.7101688 3.971822 5.6216683 3.4267416 -3.8989549 -3.9836268 3.1867898 -6.4322996 0.46439242 3.510918 -7.726487 -5.2751255 11.279416 5.9214706 6.7772813 -4.4549375 -4.4594393 -2.9813197 9.972171 3.387067 -7.956874 2.6806605 -2.818823 15.179179 -6.407455 4.847016 -0.5370978 -4.515132 4.7668996 -3.354332 5.158913 0.9548316 -0.5648989 -4.756243 -0.20454133 -0.9370264 -6.0736203 -11.541437 1.8588535 6.3693857 4.8153167 -10.129424 -7.628173 -5.4077764 11.110173 -14.941702 2.2938762 4.47091 -1.3183703 7.893783 -6.5012836 -0.4385162 1.3906947 4.269537 13.175904 7.0303116 3.4941545 -7.2598863 -4.757493 8.467503 -12.4219475 13.8022995 4.919069 -5.371715 10.004995 8.189423 0.5146711 -9.502721 4.513907 9.255407 -0.10745509 8.112983 3.307818 11.603916 8.388381 -7.673561 0.47206226 2.255898 7.080928 5.003171 -5.78966 -8.756913 8.923892 -6.5590854 0.25936314 -0.2428787 -4.0374475 -5.239443 1.9856069 3.0238369 -3.1395466 9.309178 4.8511357 9.894701 -4.3105865 -10.475694 1.8595072 -10.220005 -4.516202 -9.134017 -5.112156 11.417496 3.4551177 -8.684729 -3.1201036 -0.93448365 5.844296 2.3586397 1.6811529 -3.6737034 -2.846417 4.982938 13.254549 -5.958289 -1.3519595 -0.9828204 7.8709755 -8.761643 2.2973237 7.352738 3.1043997 -0.40244782 -0.8890327 4.5614357 5.405861 9.74471 11.602321 5.979693 -5.784894 0.7861378 3.0980546 8.95789 3.0326552 2.4276893 3.2650204 1.5402979 -2.7294211 9.367641 10.286774 5.177883 5.726419 3.1504 0.6340639 2.9616148 8.504625 -0.38428044 -1.540113 -5.274993 -6.536232 3.1370797 3.786677 -0.50716096 -5.9444823 -2.295252 -0.90373856 3.1208713 -3.7832303 -6.418999 2.4524865 -2.2159567 -9.077918 -5.7903385 3.6981306 -1.683357 7.2433887 -0.82420236 0.6168389 1.8840606 -0.5934994 2.3880587 4.317674 7.320845 0.85259455 -2.3777878 -8.653961 -5.1856823 -2.4841056 -4.6053686 1.3412952 -4.6686316 -0.13476332 1.3267788 2.58073 -4.5519543 -5.205802 6.914522 2.7447178 -1.2691212 3.9026031 -2.857524 6.1935225 8.898113 -6.5379314 -0.5954695 1.0854814 -4.0422754 -2.0606554 -4.328098 1.070989 -4.1762333 -4.8740773 3.928218 -0.9624424 8.293213 -0.7474798 -2.7129247 -2.971625 -2.1662676 8.8393755 12.2156925 -0.35974056 -1.8527629 -4.4149933 -0.3216071 -9.203779 -12.087651 -3.6563866 0.31304243 2.0668595 6.6165643 -10.16275 -9.772326 -1.4922136 14.839749 4.6244617 7.45059 -4.2075586 15.083315 -0.040055867 -4.396268 -14.306237 2.3337755 -2.1220064 5.6107497 6.994198	7-oxotaurolithocholic acid is a bile acid taurine conjugate derived from 7-oxolithocholic acid. It is a bile acid taurine conjugate, a monocarboxylic acid amide, a 3alpha-hydroxy steroid and a 7-oxo steroid. It derives from a 7-oxolithocholic acid. It is a conjugate acid of a 7-oxotaurolithocholate.
56928008	0.76201224 1.3370165 3.3471794 -5.9059577 -4.42662 -9.674945 2.1570244 5.4882383 -3.7081864 7.8266377 3.0952106 -3.8366103 1.4068954 -6.372689 -1.7512196 -5.3962765 2.0183194 -1.1438456 -6.216196 2.6313553 -9.490503 -8.5786915 -3.9440756 -11.289544 -3.4011302 5.896908 5.2725215 7.187326 -3.405897 -8.502156 -4.5950894 -5.458656 0.35815576 7.573183 3.9327621 4.5480347 -0.9127045 9.482391 0.56628615 13.065307 -4.053202 -4.491799 0.35947272 -0.9219197 -7.0948477 3.438177 0.84375304 0.35323033 -5.225794 4.194449 7.794208 1.3505077 5.559379 6.389588 7.9478006 1.74901 4.2867956 -0.6184108 -1.4391559 -2.396874 1.2300797 -4.842634 4.2634172 4.6694517 -2.46418 3.2520452 4.2817955 0.23140702 2.9925795 -1.5439491 3.097193 4.7350965 -10.070774 1.1441703 -5.811228 -2.075926 -3.2935193 -1.8484455 2.4161768 1.6841986 -6.115332 -5.7943277 -2.712993 2.6418037 5.7065997 -2.6051528 1.1363268 9.47218 2.5270617 2.466039 -0.50083846 4.4811482 -1.0640132 4.364261 -4.6702466 1.8309981 2.7107756 -1.9399402 -0.28076613 1.6995256 4.718358 1.0400496 -4.0338244 -3.8280869 -4.6060925 -1.4338968 -2.7158637 0.6694507 1.7699753 8.356795 -5.8983693 -0.87045556 -8.311906 -0.7676367 1.4922428 -0.5942106 1.6378583 3.0303411 2.2047482 5.6861925 6.8629656 -1.3380516 -4.2874656 -4.021314 0.93444306 -8.351432 8.832108 9.3822565 0.1280487 6.4556336 10.228339 -2.8285449 -8.6631 7.0643578 6.6412582 1.1669735 1.6817 -0.42107785 15.689955 -0.9701909 -5.468064 -1.273554 1.438874 8.49049 8.861824 -12.042017 -0.7807038 6.16025 -3.7200034 1.4994835 0.9428709 -2.9481187 -6.8635135 1.2520293 -1.5813686 0.022116799 8.170754 3.613395 9.491064 -0.63243103 -11.337094 2.8767996 -5.158105 -7.4369345 0.8601773 -6.778427 9.687229 8.167627 -7.4925814 3.8505864 1.5212514 5.900086 2.100278 4.4022584 1.3016989 -5.453086 12.035373 10.255795 -7.802264 -9.257025 8.184849 -1.5968208 -6.8901024 4.246663 3.400601 0.3522749 -6.372812 5.6271696 2.2581584 5.426718 9.560911 9.762273 2.2205307 -0.5612805 -3.4267225 3.7074063 5.9100437 3.889619 0.81353074 -1.2671803 -8.697013 -4.1805925 4.4837785 7.6735063 -2.649205 -5.229844 5.7315726 3.823309 2.362916 5.0481553 0.3138299 1.6216332 2.9695754 -2.5684576 6.3901834 0.8269944 -10.620171 -2.0886805 5.9172077 1.5153491 0.31446064 3.1556466 -6.2278123 5.686965 -12.690165 -2.5859296 -0.058085755 5.0708504 -4.411037 1.4375961 2.361006 3.780395 -7.95848 -2.7842402 3.0513425 3.4530947 6.5148435 -2.9098952 -2.3825426 1.0582105 4.731769 2.4980419 -2.2014422 -2.8688056 3.1052208 -3.459687 1.494088 1.5108228 -5.9007707 1.8316549 9.467259 3.3507059 -0.8564351 5.9982 -4.0912533 -1.1745116 7.029443 -5.3101344 0.19269608 -1.635162 3.589146 -5.4353848 1.6308149 -2.0280507 1.856446 2.26195 3.2878575 -0.17931125 8.3946905 -3.365171 -3.6936562 2.2707055 8.290109 7.718465 7.5391383 0.47394687 -2.506707 -2.3964555 -3.881874 -3.206785 -7.8704133 -0.086859256 -4.615792 -4.283052 6.714378 -2.1720297 2.6978245 -1.5133576 4.7591248 1.4666654 14.484605 -0.688612 6.2596807 -4.1725655 -2.065465 -9.4104 1.8956684 4.2490387 12.009038 2.808677	N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine(3-) is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine. It is a conjugate base of a N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine.
135476780	-2.0769796 3.4802885 -1.7197418 -0.24972141 1.3471359 -3.194659 -3.5851393 2.5244324 0.31238043 0.73169994 1.8671193 -2.9488215 0.6148726 5.280494 1.2071191 -0.39432162 0.7654493 1.7138577 -5.459536 2.955758 -3.3900368 -0.0759198 -1.5913085 -1.8270954 -0.72804284 -1.1152748 -1.562701 2.6725774 -1.5825155 -3.2223415 -0.49337676 -0.19927204 1.965524 1.2852046 1.124042 1.7622962 2.6824691 1.0636652 -0.08037528 -0.43745625 0.2494914 1.2659991 0.67898726 -1.0670011 -2.1496022 -1.105021 3.2745235 -1.1984032 0.1667184 0.0012687333 3.3043988 -0.24444593 1.849691 1.5879464 -1.1433651 -1.9344685 -1.4073577 -3.500889 -2.8674083 -0.4002976 -0.8571459 -0.13103478 0.8531183 0.7849542 -2.027679 0.53732926 -1.4555073 1.0341202 0.101278394 0.7442808 -0.08974494 1.2287548 -0.8513145 -0.43585104 -1.8119764 0.35267952 -2.726146 2.290344 2.688745 3.4595253 1.1268638 -1.7315725 2.6319494 1.2887944 -2.501081 0.11553625 2.333913 0.19778961 2.4405777 -2.670892 -1.9423623 -2.9732502 0.53773195 0.527024 -0.7316138 0.82884014 -0.8877377 -0.39308214 -2.0751674 -0.64363265 -2.930439 -0.7784496 -2.7472272 -1.1781933 3.029767 -0.68422467 2.1124432 -1.8346632 -0.8260113 2.977362 -0.87214315 -3.13904 -1.8821498 -1.9924223 3.795366 -1.7980518 2.7111163 0.91531867 2.1933422 2.685307 1.8794227 -1.8140903 -4.3676133 -0.86677486 3.7410357 -2.1460676 4.789518 1.8497407 2.0115013 2.4457717 2.6182919 0.47422302 -4.144366 1.7679899 5.432141 1.3515772 0.57406026 -2.32008 1.8493887 5.199011 0.40270245 0.12380426 1.3240644 2.2829814 5.213732 -1.6144376 -1.1215994 2.5975094 -3.605486 0.640501 4.63079 -0.43806237 -6.2066045 -0.28786233 -0.46925658 -1.0443264 2.663172 0.143077 1.6680938 -3.8765547 0.26463175 -0.039860025 -4.871405 -1.017437 1.7749748 -4.1251287 5.6137877 1.243563 -1.1705992 -1.0527855 -0.3907916 -2.4151752 3.8335261 -1.5302116 2.2922156 -2.1692693 0.7563094 -0.9602308 -0.13377304 1.6090523 2.8427567 -1.102268 -0.8258035 -1.1282474 3.29579 -1.9982256 -2.6794138 1.8083898 -1.3143941 -1.9383141 6.5759244 -1.0687578 -0.38307825 -0.94233423 -2.0933099 -0.0385786 0.64833075 -1.6115376 -1.2603873 -1.2687533 1.9732357 -4.6006765 1.071835 1.1779376 0.6027382 3.475139 1.4230984 -2.0569549 4.0480824 2.1928682 0.525412 3.8293517 2.3099408 3.4020138 2.6382978 1.4899791 -0.53982615 2.4487557 -2.050551 -1.8709499 0.9217006 -7.3050313 -3.0028975 -2.2213192 -3.0961535 -0.020435318 1.9652591 -2.8340552 1.6747489 -3.328885 -0.6327524 3.7553256 1.3935404 -0.14681469 -1.8814551 -0.5784676 -0.41093886 0.7273948 0.9189517 -0.06950894 1.325399 -4.7664957 -3.9095426 -0.21601462 0.4849686 -1.282245 2.909546 0.29782265 -2.437969 -0.03347311 3.1382759 2.401513 2.5320108 -0.5639515 -2.5481231 1.1058104 1.3638909 -3.7757022 -0.5293292 -1.8362217 -0.96060514 -0.40626043 -3.4470944 2.3213875 -3.734371 -0.65220726 -1.2077765 0.2696856 -0.044020504 1.8857437 1.5291747 -0.43506137 0.56370896 3.7045405 5.6874776 -1.7184186 2.8548183 0.8516308 -1.4486834 -0.6523859 -1.8528122 -3.5300038 -2.327655 2.8375714 1.6487968 -2.369016 0.550505 -1.3393866 1.1267453 -0.6724199 0.6728445 0.49654055 3.3800244 -2.5965338 0.5268693 -1.1781336 -0.22276203 0.22350329 0.6205484 0.5794042	3,N(4)-ethenocytosine is an organic heterobicyclic compound. It has a role as a mutagen. It derives from a cytosine. It derives from a hydride of an imidazo[1,2-c]pyrimidine.
71627165	-1.733408 2.2152429 1.6810668 -5.095606 -0.1271317 -6.6530795 -2.680832 2.4652138 -1.9515463 0.31607267 3.8502412 -4.2931385 1.9256136 0.4239588 -0.26483476 -2.034122 -3.3933148 1.0742657 -4.906484 2.460034 -7.354583 -2.8174949 -3.405154 -4.1635084 -2.2018101 2.1144397 1.5136534 2.6081557 -2.570899 -4.0895863 0.028421551 -4.2749925 0.66098756 2.2826622 1.9851779 1.8378679 1.400688 1.8920761 1.1999056 5.302421 -2.1221828 -3.1369925 -1.4712014 -0.41743928 -4.7685537 -0.27749583 2.3452322 0.8339406 -1.8449743 3.0518374 5.442555 0.7669488 2.3131719 2.8499 2.7930593 -1.6130357 2.9910717 -0.8525425 -3.1513445 -0.81387603 -1.3827041 -1.866155 3.2907314 1.9915195 -3.7074513 2.3903594 1.732017 0.6624218 0.92418253 -0.5370322 -0.43705437 4.739083 -4.1832337 -2.376635 -3.732261 1.3962698 -4.562901 -1.7600687 0.79032165 5.8645954 -1.9896754 -1.6488554 -0.12268329 3.2110825 1.5596163 -1.7622265 3.3056452 3.2571652 1.7082751 1.660664 -2.544187 -0.1776488 -1.9433368 0.9638047 -2.44141 1.861543 -0.09098792 1.3705407 -4.843182 -0.7203485 0.3350483 0.7378077 -2.9578967 -3.5354314 0.6838988 -3.6229892 0.43226582 -2.049862 -0.87454325 3.3312201 -2.1948307 -5.8128552 -2.8280654 1.0216012 3.416783 -1.5973004 3.637782 2.3002255 4.179865 2.8340414 3.4619913 -1.710545 -4.626569 -0.35304442 3.7052903 -4.833929 7.021684 6.58104 2.3446443 0.74183977 7.0056376 0.59223366 -5.5581527 3.0199811 4.7906938 1.0821705 -0.37633666 -3.872497 7.7560477 1.8572237 -0.26614624 -1.7851293 2.5708375 5.8463225 6.1409583 -7.0122275 1.5407506 2.1686826 -4.9716744 0.52938867 1.8838794 1.7214801 -7.4350476 -1.0313045 0.5116472 -1.4023236 4.9029245 1.1004819 3.1542122 -2.973926 -3.6098795 2.641355 -2.5977697 -5.3927712 1.7329648 -7.966367 5.6868324 1.381919 -2.9081736 0.8521537 -3.0656638 2.176047 2.3312237 -1.1260697 1.1929629 -3.612331 5.2983603 4.189406 -3.274126 -7.4616117 5.661969 -0.6452133 -2.1423562 0.97015715 5.1322026 -1.6590695 -4.0413976 2.8807526 1.4929221 3.4688504 9.200935 5.916621 0.39776328 -3.3178418 -4.239982 0.14853747 0.589742 0.29253548 0.52787703 -2.3689637 -1.0662645 -4.014861 2.525744 2.52472 -2.0043707 1.2702078 3.6840982 2.1336882 4.8477793 4.776911 1.167011 1.3810453 0.9998555 1.8874937 2.8162875 2.6025372 -4.3811064 1.7375182 0.7182648 0.46045005 1.6309336 -1.59783 -3.7769196 -0.055656288 -6.263532 -0.57474804 0.30567816 -1.6839479 -3.0394127 1.2838938 -2.0812497 3.8609297 -3.1965122 -2.55179 3.7911828 0.8390937 2.541278 0.013008162 1.5776647 2.6377122 3.7389905 -0.45077175 -2.5200982 -1.610672 2.9027965 -3.2064984 0.13645653 1.9178687 -3.635072 2.0173922 4.719367 3.392365 0.3115256 2.9327083 -3.7630615 1.4141675 4.7792077 -5.69934 2.5073977 -0.7724741 0.6777696 -2.1275423 -1.0283014 0.84198475 -1.0677388 1.1047814 1.4734482 2.0778434 5.122817 -0.7425981 -0.9855331 0.88334846 2.2065225 5.6643205 7.254436 -4.471485 3.3827507 1.3543912 -4.160389 -2.2941053 -1.948725 -1.4823668 -4.2075396 2.9920373 5.888934 -1.9448192 -0.0022981223 0.29783395 2.0748532 -2.46525 8.356036 1.4424343 2.8175786 -4.41267 -1.8005335 -3.0488536 -1.1578236 0.077508286 3.7551646 0.94833606	Ala-His zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-His. It is a tautomer of a member of Ala-His.
71464623	-0.9737661 3.8899434 -0.16476372 -8.945631 -2.4237378 -9.016867 -0.43625975 2.3636458 -3.3356874 -0.1062526 3.61038 -9.052209 -0.9080566 -0.69393367 -2.676869 -3.1248658 -2.0852542 -3.444919 -8.8414345 3.7917643 -8.3760195 -5.452826 -3.0954938 -5.8670363 -3.9995997 -0.055368513 4.051193 4.6163974 -3.5022478 -6.4603763 2.410376 -4.888034 -2.3257422 5.7150407 5.294416 4.4626927 -1.7033914 3.378555 -1.8275557 7.4253225 -1.1927239 -1.216439 -2.8028238 -2.0112877 -9.975288 -1.2822528 0.41839755 3.3053427 -1.1794693 7.6321316 5.980234 2.3174481 0.5060781 3.7994547 3.9554806 -0.44711387 5.104901 1.9271836 -1.4492179 -4.3875284 -1.2964182 -6.3908195 8.405152 7.161308 -6.1786814 4.3314114 7.1193576 4.6405716 -0.775104 0.17153308 -0.29202572 7.061438 -8.350946 -1.1821425 -4.5217967 -0.9059479 -4.930709 0.7179042 1.9945709 7.5746584 -7.659335 -1.2386328 -3.2456517 6.2684755 5.6741815 -4.7596216 0.41870686 4.0182343 8.030937 -0.41573015 -2.3909438 -0.5218662 -1.9093533 3.118522 -0.9354105 4.4487906 0.27706414 1.7888548 -5.069811 3.356363 3.0328908 1.2373023 -3.3325045 -3.4476976 0.2258057 -3.6642857 -4.1846957 2.3184874 -2.1395228 4.2560716 -5.445309 -6.1434045 -6.4427915 0.8792184 0.60854053 -1.6736442 1.5598929 5.99823 2.1761732 6.228141 2.4962533 1.1057562 -4.8396664 0.8775694 2.330148 -7.362416 9.904217 10.533303 -1.2108209 0.8076529 11.367909 0.07968588 -7.033227 6.6871963 5.436902 -2.4931064 -3.0087612 0.09222106 12.4202795 -0.34486058 -3.292124 -2.7414956 -0.22449142 5.142043 8.769687 -11.534062 -2.661348 4.9432206 -6.228254 -0.7314911 0.82063776 -2.1018672 -6.9494824 5.346273 0.08094906 -1.7633889 4.506695 4.5997143 6.4363546 -3.5763752 -7.0877757 0.5021566 -3.1811924 -7.2654514 1.3611424 -5.4692183 10.861641 3.1338007 -3.6010513 -0.29371107 -3.0083795 7.469924 1.936539 1.5944357 -2.5620933 -4.222813 11.279674 10.414678 -11.440059 -13.780622 5.115184 -1.816339 -4.5856047 3.7996051 5.926282 3.294985 -2.3444912 2.6544712 4.1471415 7.619439 6.531779 7.5586276 2.4271889 -5.5276384 -0.5953616 -0.07296963 3.5478406 3.6482475 2.0432715 -0.8072518 -3.0372155 -2.4486952 1.6587597 5.879966 -0.8343611 -2.0781498 5.246015 1.6017003 4.952931 3.4836888 2.497553 -1.7604299 -1.1669928 -1.1238729 0.21562497 3.9575605 -5.6036434 0.32016525 3.9048796 0.2718581 -1.0438454 2.1685765 -3.9379847 3.6 -10.116246 0.7805099 -3.3934221 3.7758453 -6.998415 6.134816 1.6145184 3.7448988 -7.140911 -3.4066482 4.7201676 1.0086538 4.1860075 -0.19106945 -2.7614903 -0.5487856 0.76001513 3.0002384 1.6492995 -1.7685826 4.289824 -2.1427636 -2.3423178 -1.1814157 -4.8468604 1.4572735 6.686272 3.6709595 -1.3927401 3.7429948 -2.9095218 -1.3743738 6.175844 -2.050817 1.9839935 2.0498927 1.7549871 -4.903021 -1.6527463 0.60927314 2.6846297 2.348095 4.317339 3.495054 5.8260007 -3.298698 -0.5625251 -2.3576818 0.03860095 3.6534088 7.8107634 -0.9248976 0.5716263 2.0104227 -1.9172057 -2.14031 -7.219085 1.7445513 -0.8946937 4.208947 8.397339 -0.367383 -0.6617868 2.0936534 4.288802 -0.43486285 10.277912 -0.6193632 6.296966 -6.788056 -3.5235603 -8.149464 -0.70327836 0.49436444 3.3439019 2.8809664	Leu-Leu-Ser is a tripeptide composed of two L-leucine units and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine and a L-serine.
11226684	-0.15697351 4.7927976 -0.07103942 -11.912113 -7.965789 -11.638533 -2.1759584 0.73675513 -7.839254 2.2662318 10.2790165 -13.693248 1.9786834 -1.3096259 -1.5493312 -6.754179 -1.2528958 -4.6931634 -13.34424 5.697091 -12.456394 -10.072056 -4.079264 -8.3373575 -9.087387 1.0627253 5.4992614 10.893642 -3.2510722 -11.498364 5.351333 -8.211344 -6.7449484 11.938085 10.104411 5.66009 -3.469873 6.279386 -1.0771332 10.436558 -2.0030918 -0.3756734 -3.3836236 -5.6370497 -11.466306 -3.7151904 1.4617016 1.9339163 -1.8198825 12.20825 11.414696 1.2636132 1.9822435 7.631472 7.173961 2.4114285 8.733855 4.1232524 -2.80544 -5.2003446 -2.006283 -10.246019 9.888054 15.006807 -8.699799 5.134535 12.657542 5.4786572 -0.10891962 -0.8803161 -4.3744903 8.637344 -15.020198 -2.9011052 -3.9541118 0.17016365 -8.0014105 2.1848755 3.9342198 11.532793 -11.080899 0.02625109 -4.8457203 12.796878 9.197918 -7.654845 2.6501493 2.7450633 14.522734 -1.1580048 -1.6406461 -0.33407617 -4.90055 4.4146624 -2.4861379 9.015363 1.1818882 4.935367 -5.381421 1.9342473 4.3465915 -2.8102582 -4.5293155 -4.491927 1.4763817 -3.9783263 -7.182772 -0.17506322 -5.425444 10.760599 -9.224737 -9.570403 -12.985271 0.3435151 3.1328826 -1.26945 1.3490113 11.807336 4.1129704 10.395717 4.555555 1.4325092 -4.4148245 1.8795357 7.500373 -14.983148 18.13194 16.055075 -0.57869357 4.4862814 17.903278 -0.25152725 -14.734962 11.628242 9.4431715 -3.16659 -2.849886 0.52191985 18.784506 0.21225438 -5.8407516 -5.110847 -3.0401976 6.565658 9.240611 -18.025581 -1.8137045 4.270842 -7.556922 -3.1820824 -3.8403707 -2.5315773 -12.454714 8.336978 2.517077 -6.6850452 5.817574 4.8454247 11.412977 -8.152585 -11.495458 1.4763638 -5.4335604 -11.155255 1.2942126 -6.4686193 16.927088 8.91578 -8.9627495 0.9062766 -3.4085886 14.74317 0.7390764 6.2229314 -5.831182 -7.8696775 13.953128 18.02165 -16.85797 -20.185404 5.775882 0.31241253 -7.79447 8.191567 8.778145 2.8676765 -7.4541492 8.487378 5.122215 10.437488 9.105015 10.225564 2.9031417 -7.880219 4.686575 -3.699336 8.901953 4.9761195 2.827206 0.437211 -0.45658112 -1.518741 3.677071 9.691623 -2.2958243 -2.755409 9.564148 5.0897164 5.806631 6.0427656 5.13139 -2.8787754 2.6219738 -1.7218871 3.7797265 8.668031 -8.123812 0.76952404 3.0816474 3.078205 0.7715905 0.28002548 -6.572717 3.4883056 -14.308333 1.6786419 -2.7370417 5.1002636 -9.471439 9.610749 3.2104964 5.3971076 -10.041207 -6.397588 10.703783 4.5786395 4.3666277 -1.383998 -5.31515 -1.5283325 0.553735 6.560689 2.4501915 -2.6045158 2.305541 -4.187832 -2.3034215 -1.634711 -11.039632 -0.23760392 9.568697 2.7847977 -0.34161904 7.016723 -4.097644 -0.25223702 7.1543307 1.1817259 3.3848836 1.5356535 2.192891 -5.287466 -4.793451 1.490319 2.5762768 5.1828823 4.3317456 4.8308105 11.363409 -4.453311 0.39929152 -6.538461 -0.98040813 4.2826552 12.01094 -5.6856313 -0.36956513 5.1794343 -1.505723 -3.4339714 -11.315989 3.941284 -1.0233511 10.255998 10.70864 1.9307073 -1.6579512 2.8928905 6.017421 -0.40663612 16.11242 -0.7720982 10.427422 -10.814349 -6.6805 -15.53394 -1.8742554 0.58043325 4.2477484 4.292483	Epoxomicin is a tripeptide consisting of an Ile-Ile-Thr-NH2 sequence N-substituted on the threonamide amidic nitrogen with a (2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl group and with acetyl and methyl groups on the nitrogen of the isoleucine residue distal to the threonamide; a naturally occurring selective proteasome inhibitor with anti-inflammatory activity. It has a role as a proteasome inhibitor. It is a member of morpholines and a tripeptide.
22053132	2.088198 2.8730419 1.2078583 -4.947036 0.86590517 -4.207635 -1.4998837 3.9720688 -4.045812 2.4686232 3.4235764 -6.4250627 -0.16556041 -2.4671154 -1.8888043 -3.2179773 -1.7148621 2.2686865 -5.7957697 0.30294093 -5.3584394 -3.997467 -0.057337657 -8.805821 -1.5557213 4.4739423 1.3110505 5.3181105 -3.5297673 -4.4224305 -0.08780083 -4.5427046 -1.3128194 4.475909 4.223722 3.9807305 -2.9004388 8.978122 -1.9463599 6.2172356 -2.6180103 -5.252581 -0.085040614 -0.81239 -6.60363 0.47611663 -1.6653327 1.8160255 -0.38573626 4.7028117 4.9747562 2.7563434 3.8646023 3.920338 3.1045623 -3.983964 2.6983848 -1.057865 -0.031087577 -2.0746744 -0.43238056 -7.486264 1.8579878 7.6151376 3.7804189 0.4778042 0.5170383 -1.5147921 1.9097592 -1.182129 0.4359572 -0.4767397 -3.8541043 3.2344987 -2.619737 0.38062155 -0.53396875 3.1342542 0.66849434 1.2328898 -4.9657426 -2.3273406 0.17798686 4.1260114 1.9412477 -1.7465706 2.2584054 2.958037 6.8891363 -2.3947778 0.98590887 4.4549675 2.0354044 -0.53155726 0.06963429 0.5691228 0.40610942 -0.41921553 2.6814003 3.8393888 3.887729 2.4915352 -3.6209924 -1.8845187 -5.4727535 2.9252162 -0.10275742 1.4135404 1.4167404 5.786624 -3.6400526 2.5712898 -5.7726564 -0.80264044 1.4385873 -0.9601612 -0.0012103915 2.632869 4.1065927 5.426029 7.5301504 1.9732734 -4.9315624 -1.186861 1.1694254 -7.6747704 4.667554 7.3443403 -0.046936035 2.8849757 7.8068814 -4.1127567 -3.5207005 2.8354924 4.0918765 -1.9208286 2.4013376 1.5199931 9.814919 -1.1143938 -4.692257 0.13488357 -0.52193856 4.1552234 7.4770236 -9.374051 -2.178078 6.2058043 -3.8590395 1.6302842 1.5730435 -0.027073372 -5.4222856 1.5466042 -2.8512394 1.9632356 4.944628 6.3843894 8.468415 -0.011580445 -6.9406414 1.736093 -3.1485357 -5.4657164 4.589463 -1.0138187 4.5632696 5.070588 -3.329641 4.8015103 1.995628 6.295118 -0.22414449 0.9154444 -1.4819227 -0.30032974 8.516036 4.1938815 -6.8285 -9.714599 1.8810707 0.74552107 -3.7528691 1.3184016 4.6172013 2.365344 -2.5628028 1.3262129 4.137929 6.490854 2.6218696 9.047134 -2.3507187 0.20210952 -1.5838284 1.3317704 1.2048767 4.270695 2.8078814 0.14352275 -4.80934 -0.8504947 2.3312185 3.3303475 1.0954847 -4.8040223 0.91958594 0.329937 1.0827035 1.7393932 -2.1206138 -0.7809496 2.8722024 -5.054881 0.32445544 -1.1854721 -5.3602195 -2.2511022 4.827413 -2.472591 -2.0628233 3.7570202 -2.812132 3.715048 -12.235388 0.7737396 -2.7872586 0.9803303 -4.9227204 4.3241224 -0.057210725 1.7276967 -3.6571763 -3.385721 2.0989692 -0.06800631 7.532494 -0.32567713 -2.7214494 0.53665364 0.4026052 -1.5252343 2.1061933 -2.0372493 4.1181283 1.5982395 0.9791022 -0.76036954 -3.3772612 3.5815587 5.0077744 0.3711434 -1.274354 2.3066947 -0.09735577 -1.7748952 4.902275 -4.4030466 -3.761754 -2.4200227 1.9425502 -4.1410313 0.2873145 -3.0450463 3.3789053 1.3563511 0.3833898 -4.360885 5.6626053 -2.1720233 -2.6449554 -2.3001437 1.6515911 2.5897079 1.7984592 5.667354 -1.6478852 -2.9563546 3.2955832 -2.9127092 -4.1303906 -0.63906825 -1.6431097 -1.6090279 6.174891 1.9988636 1.3984432 -0.63757133 3.6301417 2.0726388 6.6263266 2.1117625 4.540785 -1.815636 1.0341448 -7.0062346 2.456241 0.04235466 3.5223577 3.923001	3-hydroxytetradecanoate is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 3-hydroxytetradecanoic acid.
5281653	-3.512134 2.0538154 -1.297058 -1.6408957 -0.26084423 -7.216839 -6.098034 1.3787062 0.9990017 0.8398446 8.432767 -9.10963 -0.5552232 13.338254 7.4674654 -0.8648847 6.0148077 -0.17438194 -12.507669 5.8045607 -3.048124 -4.9442806 1.2586977 -5.2359166 1.195656 -1.3758755 -1.6131719 8.5700655 -2.501846 -2.1710112 0.99871564 -0.9033056 4.867422 3.853543 1.4277322 3.7782693 0.045680754 2.320571 2.0329893 -1.9370146 -0.045276403 2.244989 -2.5589502 -8.041483 4.0965567 -3.999227 7.6374755 -4.9715037 2.7418294 6.6648407 6.1722255 -1.6473322 2.9138176 4.35289 -1.2025613 2.172467 -5.4379506 -5.0379267 -4.0828824 -2.1076987 -3.1829622 -2.5439055 -3.1445758 2.5592854 -0.547684 -2.2360961 1.2843844 2.482288 -0.06756535 4.7871385 2.7015328 -2.5870216 -0.65518916 1.9418004 -2.6433125 -4.2724147 -7.8005915 11.122914 7.7966185 7.8425198 0.17587017 -5.246138 -0.36219376 0.2053984 1.469505 -1.011953 -2.3632166 -3.425063 10.039634 -3.9506423 -1.8327185 -5.633502 0.2085094 -0.03118293 3.3550787 1.1900303 2.3238175 0.31603423 -2.842297 0.12552783 -1.2443949 -7.919338 -7.2665887 -1.6960956 4.5142922 2.968416 0.8046395 -6.511392 2.5179994 -0.8422773 -4.9383616 -0.8955079 -3.2634792 -0.24747683 7.3795023 -3.3556507 0.8773315 -1.3598933 2.616676 6.293228 4.8855696 0.8126797 -4.335531 -2.3991778 7.2170005 -7.078342 5.973502 4.3618846 -6.396632 2.522728 2.8010774 1.9014175 -7.5149403 2.1763673 9.85197 5.449263 -1.7021971 -3.1504288 2.7978806 8.653252 -3.7460663 -3.1908543 -2.7419696 5.182203 9.654037 -5.4802504 -0.8325978 0.57007825 -5.2600336 0.48963553 7.797337 -2.4617774 -13.76769 3.2171998 -4.0762844 3.330209 5.8318443 1.0942622 1.0655098 -7.73596 -4.20188 0.69294775 -1.6134156 -3.453228 10.881458 -3.9884753 10.439369 5.953373 -3.292462 -4.0025826 1.50677 3.0851815 5.3183584 -2.60656 1.7189677 -0.59928775 4.07964 1.5195428 -4.2525067 2.6326585 4.159651 -1.6629773 -7.957079 -3.5568912 3.8448353 -3.0892165 -5.9879513 3.7687764 0.28761923 1.4612797 3.6943192 -1.8221452 0.9568438 0.3914911 -6.0671706 -0.91152793 2.7851882 -3.0922456 -1.5137066 -1.6141595 1.927988 -6.5950756 2.0049715 3.646529 -0.35026136 -0.3065857 -1.8319677 -1.623498 4.1727037 2.527892 -3.6404262 4.8924103 -0.26352236 -0.5028829 3.693715 1.624293 -0.7723294 5.6680837 -1.6866767 -3.5063422 2.5669284 -7.7771845 -5.062163 -1.8104465 -4.945687 -2.0997941 8.23098 -2.6946397 2.253384 -5.2386804 4.2741446 9.417966 1.126869 -2.5333176 -3.8168998 -0.18223405 -2.077735 0.9595499 -0.96218693 -2.51624 0.79051006 -5.666517 -4.1975574 -0.7623246 1.9854927 -1.3814876 3.9846227 -0.5084272 -2.6017315 1.3003641 -0.10453525 4.4605227 5.1298313 -0.19181761 -3.7893262 -1.067821 1.7788719 -5.781843 2.0809166 -6.3346267 -0.9922328 -5.9621196 -4.5003004 5.046365 -6.3257313 0.42074382 -1.9770713 0.73390055 0.47812036 5.2315397 4.809058 -4.1822677 0.05264779 9.729278 9.5472355 -1.8988318 4.9294934 5.0461965 2.8485203 -1.7581729 -9.711865 -6.4001875 -7.0736995 6.5503535 5.65782 -4.937439 3.7144496 0.032955408 7.313406 1.2238287 0.4798171 1.0949734 8.117352 -2.446059 2.517629 -3.8006508 1.001478 -1.7022856 2.6942077 4.9526315	2-O-methylswertianin is a member of the class of xanthones that is swertianin in which the hydroxy group at position 2 has been replaced by a methoxy group. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a polyphenol. It derives from a swertianin.
6927357	-0.21723881 2.9490535 -0.2739468 -4.03008 0.33054072 -5.3141265 -2.5442426 3.3331473 -2.521304 1.5310054 3.320898 -2.5809479 0.91148067 0.22083506 1.471008 -2.5188122 1.2732625 0.36811313 -4.920325 3.029261 -4.0262938 -3.4417653 -1.0674512 -5.772704 0.58018 0.26515517 2.2538278 3.4919772 -1.3367788 -4.0899143 -1.8417574 -2.9842625 1.3686132 3.017899 0.29430997 3.4219642 2.2017446 3.4298127 0.09083669 3.7706969 -3.3811388 0.44920605 1.2338356 -1.4139297 -3.0261996 -0.27202234 3.148764 -1.5041667 -1.4133612 2.8568175 5.304175 1.113739 2.093163 3.2670903 0.1866141 -0.77166414 -0.01777947 -2.536801 -2.5938945 -0.32994884 0.17595959 -0.6618404 0.6955449 0.963353 -1.2617742 1.455296 0.9571876 0.2216773 -0.326065 1.6332626 1.471153 2.1573017 -3.02437 0.59209937 -2.6335332 -1.2706078 -3.1915107 1.3648366 2.3413167 3.798247 -0.663085 -4.2832284 -0.71233934 0.9497501 0.25247982 -2.192622 -0.8132253 0.37661466 2.8220592 -0.049885184 -0.84371644 -1.8510537 -0.54909927 2.5065227 -0.21489511 0.6044701 1.1341522 -1.352304 -3.8772957 -0.40389508 0.44453654 -1.3879714 -3.8067098 -2.5477223 1.1806657 -0.24499032 -1.1323048 -3.1154003 0.9472076 0.6414051 -2.2196817 -2.448165 -3.1295516 -0.0019279867 3.4002602 -2.1714675 2.4347165 0.50695026 0.057837598 3.5035877 2.4060447 -1.5692313 -2.8803918 -1.3504736 3.3387852 -3.781505 3.1268635 3.9292586 -0.23429835 0.9893234 4.0293 0.04775393 -4.54142 1.8405604 3.6441526 1.9153708 -1.3765913 -3.585064 4.0956483 2.4366786 -0.5275147 -1.542673 -0.36145055 3.7187853 6.028255 -5.2295194 -0.26919854 1.7268883 -3.036977 0.88239396 4.787132 -2.2662597 -5.9468985 0.9432551 -0.8674997 0.11521438 3.8926842 0.27349353 0.9669706 -3.8009522 -4.074025 -0.19030195 -1.7347023 -2.312252 3.102698 -3.9783218 6.4725547 2.5412931 -3.6759336 -1.5783848 -1.2249616 -0.37242916 3.8927722 0.31587636 2.257473 -1.8004355 3.4438167 2.1280017 -3.4037473 -2.065138 5.9428945 -1.0318154 -4.0417476 0.8845568 2.2532258 0.32670265 -4.0257115 1.6960043 -0.61827946 2.148573 4.39068 0.7550957 0.037828818 -1.1427853 -5.1998777 -0.35368967 3.1831088 0.9808192 -0.32112938 -1.4538186 -2.4586926 -4.8502383 1.2288964 3.7286065 -1.2210488 -0.8220793 1.9872782 0.53701377 3.8774252 2.8302703 -0.67966425 2.7017982 0.33575204 -0.6790312 3.7204502 -0.087672606 -4.220999 -0.4712021 0.3922277 -1.03864 1.2882404 -1.2461765 -4.0241795 0.3437883 -4.871191 0.195992 3.2099745 0.5099304 -1.8726877 -1.4463915 0.3222659 3.938353 -1.8895903 -1.4037347 -0.11699709 0.8133132 -0.033823192 -0.6046413 0.4596987 -0.080632955 2.0658517 -1.2262173 -2.5156946 -0.03679537 0.992387 -2.9132893 1.2655035 0.68490493 -2.8166523 1.9257869 4.053222 3.4774933 0.8618269 0.37103438 -3.221676 -0.0019757673 3.3438637 -3.132188 1.0887963 -3.4390156 0.8203465 -3.6111627 -2.0474102 0.5172479 -2.8300421 -0.1839422 -0.4400269 1.7109568 2.216731 0.97048765 0.62499696 0.17197625 3.4980237 6.304928 4.8235807 -3.0131674 1.6682037 1.9436536 -1.2360497 -0.23357894 -4.5979548 -2.8190935 -2.0983315 1.867589 3.3874347 -1.6417466 2.7445693 -0.7075905 2.8087273 -1.5002096 4.969446 0.03286691 3.7070649 -1.3121932 0.22915074 -4.1010675 1.5081642 0.009606689 2.827838 3.0162325	Salicylurate is a monocarboxylic acid anion that is the conjugate base of salicyluric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a salicyluric acid.
9815044	6.4405975 4.515522 -1.8445691 -0.88684505 -3.2896383 -5.3503227 -4.3083754 -0.43146914 3.3366802 7.342417 5.675267 -4.8567953 -2.0387425 10.0147295 1.4930241 2.4353542 11.045518 -2.2640874 -9.126183 6.007535 -5.178054 -8.002473 -7.33294 -0.1433683 -7.712674 1.8488413 1.0270057 12.728008 -0.03017873 -5.280442 1.0486482 2.5193703 -0.5818846 5.9656 10.675964 -0.84173965 -1.88459 4.160366 -4.675701 -0.43420565 -6.9627953 1.8922794 10.445233 -0.34092915 -1.0236828 -1.955903 2.822021 -1.0102115 -2.3231652 5.383686 4.500284 -4.914474 5.2080092 -2.0932117 2.3853352 6.2216535 -0.85340136 6.518562 -1.7745225 0.17585266 6.3376727 -4.7032156 -3.3895085 9.349773 -4.110011 -3.2707555 1.6290214 5.3616114 1.5095704 -4.77116 -4.744077 2.6067345 -4.8157377 0.15005235 5.3576493 -5.926528 -3.008359 8.752977 4.0298057 3.9708683 -3.2060518 -3.1240509 -1.3081331 7.5681124 1.6942978 -6.6733727 4.713557 -4.2275386 10.781601 -5.240187 5.0099936 -1.3413727 -4.136413 2.3841522 -3.2097676 4.590468 -0.94674253 0.49816144 -3.7982535 -3.1786308 0.78783524 -8.431335 -8.147575 0.63367414 8.023806 4.180511 -7.51668 -7.078337 -5.8307786 7.798482 -8.789816 2.7399397 7.5388694 -0.613222 8.123142 -6.4931154 -0.39920992 -0.44942713 5.6805334 6.1887608 2.9735415 2.6732411 -5.3710938 -3.261121 7.7585225 -9.926426 9.019421 3.2273476 -5.0173955 7.777457 2.1283824 2.7581568 -9.485128 3.175507 8.786138 2.4213822 6.5562634 3.2405019 6.374103 8.527174 -5.675977 0.8435673 1.4507039 4.211134 1.3417408 -0.9982254 -7.3825536 6.4646544 -4.1116943 0.3452732 -1.511486 -0.47957465 -5.974913 0.822874 3.401813 -2.120026 7.4727387 3.5129306 6.262687 -3.866257 -7.4288983 0.9524158 -8.292489 -2.2526546 -10.941787 -2.306105 9.532304 2.6962786 -5.7936893 -3.784467 -0.5648 3.3985953 1.6327198 1.2820007 -2.6664896 -2.149388 0.2351856 8.244386 -1.121817 4.8528748 -3.6826017 5.006485 -7.1758738 0.5020559 4.0610256 -0.86625814 -0.29884717 -2.250245 1.8968483 1.7285041 7.3077755 5.9300313 5.3093877 -5.582967 2.0106974 4.2280507 6.125994 -0.13737147 1.7058235 3.9337184 4.602372 1.0248744 5.7093234 6.1436424 5.573564 5.631103 2.6459036 -1.1669006 1.0445076 5.708023 1.4184204 -1.095087 -5.586224 -4.3945637 1.8353591 3.1725297 2.0988302 -4.2466106 -2.0546584 0.04979775 4.424293 -7.0216136 -3.0250168 0.9397329 1.0430415 -8.490495 -4.2094517 0.18935066 0.8598154 3.9742658 0.5696495 -1.7384831 4.814022 1.2964478 -0.19077931 3.5974336 4.576672 0.90370613 -1.0561914 -8.146076 -6.0765815 -2.7598238 -4.7436295 2.6854167 -4.5611696 -0.6911544 -0.18418218 5.14871 -1.3497374 -5.494855 3.1540363 1.3023479 -3.2258255 2.0992165 0.38525897 7.5822296 5.020643 -5.158558 0.3819191 2.2331445 -6.6497955 1.6018084 -4.168458 0.75991577 -5.719813 -5.2768903 1.5160342 -2.8440335 5.459266 0.03492686 -0.98436666 -1.0275947 -3.3351095 5.5052085 7.8398633 0.38114855 -1.405315 -3.4363248 -2.6795435 -6.399329 -7.0024548 -5.1227736 1.4101198 0.68345416 -0.16108367 -8.889462 -10.771227 -1.8293432 9.46747 3.5023193 0.35843682 -3.756366 12.520394 1.4273064 -3.3167229 -10.388542 2.0322666 -3.062401 1.7918882 4.8973255	(3beta,5alpha,7alpha)-3,7-dihydroxyandrostan-17-one is a 17-oxo steroid that is 5alpha-androstan-17-one substituted by a beta-hydroxy group at positions 3 and an alpha-hydroxy group at position 7. It is a 17-oxo steroid, a 3beta-hydroxy steroid and a 7alpha-hydroxy steroid.
72715781	-4.6459794 18.49948 10.317652 -0.2508918 1.8020968 -47.54555 4.8906045 -1.8530017 29.642498 9.079191 -3.0278234 -12.574391 -24.929504 20.883368 13.218796 -6.309865 13.310033 -19.274775 -58.71106 27.165094 -13.601568 -33.528324 -25.331701 -10.787763 -23.038023 6.400887 3.521754 13.844445 4.4906573 -12.093103 5.2765665 -2.9745336 7.024965 20.236431 42.544186 -2.4352899 -12.194873 23.449324 4.075203 -0.9911803 -28.174307 7.3662343 -5.791317 2.6475306 -5.934999 0.7646213 -2.7562354 16.284191 -1.5635821 49.67111 15.550181 -7.417268 23.218267 0.64397764 35.288036 1.7460165 -10.446423 21.884073 -9.535973 -3.9882414 8.625534 -17.796974 0.16123396 13.516882 -12.695969 -2.456151 8.1684885 11.101653 -3.1675308 -19.783085 0.90287864 10.8836155 -20.292763 11.802642 2.0218966 -15.919486 -38.253143 28.282936 -3.4575684 5.476437 -18.983454 -16.090374 -11.26161 5.9019103 11.53074 -3.2627726 22.23551 5.712333 16.757141 -9.196278 -1.9069266 -2.4137282 -2.001528 4.224721 -2.698002 -13.436461 18.617022 8.615394 1.3636465 -8.847877 21.96707 -2.2712657 -31.63865 -0.16939667 23.724686 11.8333025 -0.21996003 5.0720944 4.0055323 8.485239 -16.230297 16.137844 12.747904 -6.1068373 34.83041 -22.736332 -11.051369 10.459072 24.9955 18.193056 23.365322 8.239057 -28.575016 -8.418682 13.040963 -46.888073 36.02807 17.293959 -30.536362 17.47547 -1.5421928 7.521085 -25.90817 36.538223 51.016376 12.248484 14.082971 -8.212281 32.015343 31.970928 -21.287544 0.75211656 10.259703 8.112355 51.26637 -13.696954 -19.431204 36.48518 -30.113018 6.3524737 22.998728 10.055288 -21.439352 7.765112 -1.8462865 15.651823 43.25739 22.82141 44.46803 -10.306585 -40.941498 3.6934142 -18.415749 -0.23943128 13.484977 -5.1747766 67.5489 16.33124 -23.091427 -1.2921977 18.79315 26.401133 18.07878 -6.8191 -7.609653 3.372336 26.309784 26.182125 -5.8742776 -2.3131607 -27.222307 5.8419952 -23.175665 -0.9018034 2.1495104 -10.500904 9.584738 -20.518927 7.63582 -3.5287352 14.023486 12.840251 4.698396 17.21845 2.1371772 18.031544 3.0956337 1.7196956 4.397445 5.2356396 4.832369 -2.0575414 13.418989 31.330994 14.03325 -2.068733 -8.404089 1.7555565 -1.0956712 20.095293 5.224572 -5.8368316 -20.034706 -10.256289 -13.674375 18.679667 -3.3988435 1.965558 10.686452 -16.722067 -6.6455593 -6.2471647 1.6282908 22.16021 -8.5623455 -24.762157 -23.124752 5.259982 13.513013 9.017743 1.7897283 6.2087097 9.121905 5.6463594 -7.206026 1.9944776 27.760256 -1.6371447 -32.30378 -14.3937845 -10.067598 -5.5062857 -2.5522232 -3.3673391 20.89733 7.2339387 3.316233 -17.097609 -5.0203204 -6.029223 7.34924 7.387079 -16.880201 13.877391 18.12469 21.084435 -0.9419378 -35.51194 -16.60578 10.372843 -19.467249 -13.931623 6.9918237 -1.5640894 4.7905655 -10.320869 17.385832 10.9326935 21.80822 -2.8817835 2.6332216 1.4702461 0.8763613 0.5982224 36.832767 34.358326 -2.334593 -16.364737 16.366549 14.545403 3.533789 -9.380474 3.5717902 0.07464224 23.082733 -20.69439 -15.249242 -11.698949 29.080914 8.922703 7.263541 -12.311636 40.554024 -2.734971 10.61469 -32.4188 -4.800754 -10.137228 18.540394 8.166926	Beta-D-Glcp-(1->3)-[alpha-D-Manp-(1->2)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp is a branched hexasaccharide consisting of a beta-D-glucose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), all joined by sequential (1->3) linkages, to the mannose residue nearest to the non-reducing end is also connected an alpha-D-mannose residue via a (1->2) linkage.
21145041	2.4251175 2.8925493 1.5578407 -6.194539 0.86067873 -5.147519 -1.5643059 5.482052 -4.7084084 3.026639 4.4963756 -8.0901165 0.9626998 -3.3692534 -2.606409 -3.8722444 -2.9951243 3.938002 -7.225194 -0.6551727 -6.4109583 -4.8060765 -0.5582243 -11.7444935 -2.2016451 7.0048146 1.2782025 6.1561475 -4.878737 -4.667317 0.36321497 -5.3714337 -0.62843335 4.719078 5.3777566 4.8902183 -4.5527916 11.316613 -2.3829849 8.230305 -2.6893747 -8.24449 -0.09653546 -1.3072902 -7.9711123 0.3383386 -2.4850793 2.6406186 -1.2172915 5.6486 6.748201 3.2725112 4.707159 5.3717837 4.465562 -5.611366 2.3809605 -1.4280568 0.4435999 -1.881845 -1.913939 -8.961873 1.2893319 9.8641 5.2679396 1.1629796 -0.16498297 -1.4394153 2.10602 -1.919736 0.27256173 -1.3143412 -4.1721516 4.4042377 -2.769965 0.09759284 -0.569163 3.7405818 0.5672087 1.070605 -6.3160625 -2.6135337 0.3457058 5.0850163 2.1530297 -1.4196165 2.9430943 3.6224866 9.239123 -3.5669963 2.2427695 5.3401203 3.5534282 -1.0821577 0.3035813 0.036191195 1.0131836 -0.5661855 3.1307375 6.4861236 5.019685 4.0402713 -4.630232 -1.6088617 -7.180158 4.0379515 0.77923435 2.0246387 2.7191787 7.384983 -4.117813 4.1385007 -6.206147 -0.7448689 2.0804386 -1.40323 -0.18803692 2.902896 5.9247155 7.991035 10.04517 3.142399 -6.805136 -1.1413735 2.4060576 -11.06835 5.8070936 9.639794 1.2565495 3.7929049 10.413419 -5.4405246 -4.032191 3.5139623 5.8596473 -1.5440509 4.06695 1.9201868 11.7643 -1.794946 -5.7713757 1.1076949 0.3728151 5.304478 9.683066 -12.362411 -3.7192776 8.309042 -5.35934 1.5329853 2.1256146 0.056139946 -6.1027236 1.9523866 -3.7620087 2.8351552 6.0554757 8.077348 11.017384 0.47194356 -8.194643 2.4377284 -4.4543004 -6.994954 6.1846337 0.04064074 5.3092895 7.2740455 -4.1848555 6.163082 2.8075933 8.474267 -1.419232 0.61879236 -1.9519744 -1.1907073 11.448533 5.2011895 -10.3222275 -12.796404 2.3228989 1.1595992 -4.8351927 1.7353616 6.0293803 3.1666381 -2.503877 0.73983216 5.1906786 8.358377 2.8078043 11.434185 -2.8280015 -0.7450745 -1.6448761 1.5820653 0.47740898 6.0132537 3.8556976 0.44818604 -6.362274 -0.6045112 3.105131 3.2466538 1.3017195 -6.876655 1.1055992 0.71528256 0.88029796 1.3726032 -3.138238 -1.468756 4.0754137 -6.8621798 0.767429 -0.7718638 -7.465058 -2.0343745 6.68723 -3.193018 -2.900105 4.7367077 -4.444043 3.9873323 -15.71802 1.212064 -3.948574 0.13651116 -6.286291 6.7193885 -0.3886473 2.378912 -4.924297 -3.579186 1.4371127 -0.41987765 9.202779 -0.0029070675 -3.1491954 1.3791612 -0.2797439 -2.7062292 2.6174343 -2.0077026 3.862753 2.4968998 2.13564 -1.6781609 -3.9756603 5.8000717 5.387507 -0.2605411 -1.4920683 3.3469765 0.1097461 -2.4390213 5.1818366 -6.8955746 -5.014706 -3.228011 1.5748006 -4.8158617 -0.34062025 -3.7447646 4.1202526 0.67257714 0.7995328 -5.5290775 7.4038005 -2.9678578 -3.821406 -3.2742229 1.3382506 3.1552663 1.6077967 8.173808 -2.5914009 -3.6220872 5.1309423 -3.9414668 -4.8244624 -1.5802866 -3.4721193 -2.0254238 8.132099 2.9604409 1.2750576 -0.4272974 5.3585453 4.6439986 8.360356 2.4767587 5.432485 -1.2592044 1.9672428 -7.1542754 4.1463833 -0.70608765 4.8250113 4.2053204	(S)-2-hydroxyoctadecanoate is a 2-hydroxyoctadecanoate that has S configuration. The conjugate base of (S)-2-hydroxystearic acid obtained via deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (S)-2-hydroxyoctadecanoic acid. It is an enantiomer of a (R)-2-hydroxyoctadecanoate.
9543231	0.016265083 1.8599523 0.35355502 -2.471556 -1.5221658 -4.072264 -0.07415953 1.5596998 -1.0824963 1.7556212 1.2062469 -2.4218378 -0.7500996 -1.5356991 -0.6999121 -1.7453605 0.06243114 -0.6958895 -3.9030838 1.366391 -3.0060887 -4.10224 -0.6528382 -3.479832 -1.0436949 0.071104676 2.062084 3.4995568 -1.0084604 -3.1993556 -0.79645425 -3.310793 -1.1758093 2.1504135 1.701594 2.1061618 -0.4930525 3.4752183 -0.28875285 3.6721916 -1.490962 0.45114717 0.07398305 -0.23281509 -3.0804749 0.63934195 -0.046518624 0.74141735 -0.50079304 2.9346645 3.1502085 1.2052377 1.9481704 1.9126323 2.0269802 -0.21311715 1.7605051 -0.15936556 -0.41051587 -1.3426929 1.1292471 -2.7082868 1.9151864 1.9297206 -1.4755335 0.8125458 2.6264944 -0.46217334 1.1525837 0.40313238 1.6238811 2.24825 -3.4330099 0.50308436 -2.432475 -0.28045884 -1.9349537 0.44976628 0.74457204 1.6924558 -3.2240794 -2.3280256 -0.9151027 1.3312583 2.3194947 -2.6625504 0.28555715 1.9126706 1.8628983 0.5698089 -1.0372453 1.416402 -0.54027045 1.8108015 -1.186644 1.3196739 0.6029364 -0.6000818 -0.681478 -0.919856 2.0372064 -0.7070768 -2.1288617 -2.9826698 -1.8127521 -0.6017754 -2.0949256 -0.003488198 -0.09284468 1.8555386 -1.8943146 -0.93727607 -3.6590312 0.34197694 1.0645838 -0.6187879 0.77771425 1.7478735 1.0270884 1.764642 1.8750403 -0.12455922 -1.2900851 -1.3449626 -0.32253003 -2.0922608 3.4626617 4.012385 -1.0689431 1.0483141 3.3321805 -0.13515756 -3.469725 2.139309 2.0896678 -0.8749707 -0.70962936 0.18060754 6.5989447 0.6010889 -2.0081754 -1.1323566 -1.7558408 3.049823 4.161836 -4.9951315 0.4119702 1.9836121 -0.99912596 0.81520456 0.059367 -0.14382462 -4.1976657 0.37585515 0.33419532 0.4380977 3.477529 2.4256945 3.3297431 -0.833308 -4.5851555 1.0295204 -0.23030229 -3.253125 0.6834893 -2.7396448 3.408435 1.7460951 -2.3778806 1.8533726 0.10936929 3.1092062 1.6722198 1.2058997 -0.50249124 -0.11493459 4.085785 3.5743628 -1.371812 -4.2866144 1.8053992 -0.61743414 -3.168294 0.9306722 1.1932967 0.33708254 -3.328977 2.0002694 1.8469062 2.4387698 3.2570977 4.5691147 0.5164306 0.095600545 -1.376845 0.61421007 2.3001838 1.3206656 0.5021223 -0.5796675 -2.9263062 -0.9015286 1.1729108 2.6725416 0.10757169 -1.0030396 1.2535665 0.4056778 1.9112523 2.056637 0.5662977 -0.36216712 0.42881116 -0.74515975 0.7094931 -0.5187908 -2.3298066 -1.7643499 1.6590811 -0.04934013 -0.16998953 3.091401 -1.3141712 2.4168816 -4.7813644 0.5233246 -0.5365638 2.3992789 -2.4136758 1.3294716 0.82252085 1.6692362 -1.9974494 -2.0231314 2.291183 0.14027654 2.552558 -1.0133402 -1.813581 -1.0596929 1.525568 1.2038935 0.34326988 -1.6679226 2.8759947 -0.69135547 -0.84373647 0.9588302 -2.2092738 0.10358559 3.4326632 1.6309804 -0.8671168 1.1837786 -1.4070259 -0.4769918 2.9986417 -1.32672 0.037815318 -0.343606 1.4070752 -3.3949142 1.1898696 -1.2649585 0.418315 2.1663067 0.3019139 -0.26438496 2.5450559 -1.7421484 -0.7531275 0.08561369 1.7837108 2.9286764 2.4615831 0.87604177 -0.4088006 -1.7417997 -0.6515326 -0.93631196 -3.2950375 1.2085543 -0.066079214 -0.4260593 2.5899835 -0.48781204 1.1349728 -0.2337459 1.6064144 -1.0345491 4.4025397 0.53699845 2.3686717 -2.6245005 -0.7069109 -4.8853736 -0.18618882 0.40260217 2.502294 2.0250726	3-hydroxy-5-oxohexanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5-oxohexanoic acid obtained by deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It derives from a hexanoate. It is a conjugate base of a 3-hydroxy-5-oxohexanoic acid.
28343	1.5088173 1.0489551 0.20031282 -0.016946586 1.6013571 0.59821856 0.5500023 1.4136394 -4.5582733 4.3174787 4.4865317 -2.8774073 2.25565 -1.7596695 0.5516013 -3.3239202 -0.4209522 -0.63946027 -2.595522 2.8889387 -2.1361485 -0.6702957 -2.562495 -1.9039328 -0.6517348 2.2278826 0.020738743 -0.24123676 0.057376884 -4.771076 0.51875854 -0.55518377 -3.7700343 3.9888492 2.6205602 0.45000663 -0.8406741 4.8420343 1.194643 0.50778085 -0.61638266 -0.96444815 -2.610045 -1.0475397 -0.725409 1.479788 -0.024068236 -1.0176169 -1.8840374 1.2998022 3.7845786 -1.3182721 1.2399399 2.6225889 1.8501086 -1.2250994 1.2814459 -0.8805512 -1.4112248 -0.10344775 0.6000817 -1.3065201 2.0002553 4.4399095 0.8766143 1.8299689 -0.18809758 -1.5491515 -0.40429232 0.5333115 -1.1416888 -2.069007 -4.9988647 0.9284525 -0.8724287 -0.11555701 0.19663015 -1.2002431 2.729698 0.20121226 0.4997923 0.93516374 -0.9970081 3.3420959 0.668451 -0.38755015 2.5505404 1.3437961 1.8120474 0.39878204 1.1831592 3.399111 -0.7406551 0.535646 -1.4529997 0.88491166 1.2329092 -1.1369123 4.3339667 1.2036755 0.5188792 0.29841384 -0.40062726 1.7810922 -2.483945 1.2124435 2.2393024 -0.4064557 -1.6516539 4.8444877 -3.1233022 0.38124782 -4.5713706 -1.3831961 -1.2415645 1.5414947 0.5081743 3.337117 -1.2212424 2.1271367 3.5735743 -1.2190826 -0.42599273 -0.70528585 2.7809954 -3.7341056 4.3777657 0.91769433 1.722736 4.6750093 5.4473343 -3.060783 -3.8526354 4.7004004 1.3451378 -0.7775342 1.7265267 -0.36128187 3.0194643 0.43859896 -2.4710488 1.044926 0.015605874 -0.93881786 0.8326668 -1.3297668 -0.14080343 1.7172207 -1.2320358 1.2875714 -0.8235249 -0.55611545 -3.0311415 1.086298 -1.0082206 -3.000066 1.4929789 0.29080546 3.2866645 -1.2811631 -1.9450268 -1.0383246 -4.62605 0.6009986 3.6405473 0.38318625 2.2657738 4.6375465 -3.1681352 1.0265163 2.1442761 1.797271 1.0920476 2.0186691 0.01640648 -1.0941315 4.934973 2.4509068 -3.3519952 -1.4226782 0.30480728 1.9350603 -0.4183818 0.9122313 1.3942758 -0.66221994 -2.3653762 2.3668025 -0.058308758 -0.43526536 1.0433482 2.0675786 -1.4999584 0.92914706 0.68240225 -0.280549 1.6415967 1.3410025 1.1087265 1.6741741 0.44402602 -2.299159 0.6516923 1.5626305 -0.23169145 -1.8693823 1.0337691 0.77660096 -0.7656174 1.9231011 -2.6529942 3.1328382 5.564645 0.059495017 3.3071668 1.2924327 -1.9403013 0.77228445 0.24411166 -0.8383636 -1.2593486 -1.2683439 -1.2644172 1.346768 -4.602455 0.45794243 0.7616738 -0.4479605 0.9375733 -0.77038693 1.2526745 1.5250028 -1.7705497 -1.8765512 1.4152461 2.7868342 0.1593525 -1.6375034 -0.47155952 0.22534488 2.0078416 1.3682969 2.133865 -1.0152946 -2.1792786 -1.3411891 2.2350168 -0.94414294 -2.3216596 1.6687912 1.6493757 0.02531152 2.7742329 1.8414632 0.42584768 -0.55200464 1.2338376 -1.2019746 -0.54070413 -1.0979294 1.6828656 -0.18030682 -2.459841 -2.2433577 1.4303404 1.4164708 2.1147676 -0.2793981 3.9077556 1.6824312 0.04265312 -1.650238 3.3684182 -0.036474124 1.529697 -2.1070652 0.08855889 0.9631503 2.905716 -1.681908 -0.5987457 -1.7114805 -1.6440502 0.52040416 3.0186698 1.6606069 3.2273602 -1.147075 -0.3184614 1.1582434 1.6811161 -0.020409584 1.2570428 -1.7986501 1.1324503 -3.162613 0.71638614 2.61454 2.1360185 0.49971703	Diethyldithiocarbamate is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of diethyldithiocarbamic acid. It is a conjugate base of a diethyldithiocarbamic acid.
72549028	-0.68480384 8.62995 -6.037309 -4.1179256 1.4659538 -4.5315094 -11.411365 3.626023 -2.0464885 -0.018630365 8.759438 -8.768476 0.6280248 13.5176115 4.0945764 -2.3254213 2.953743 1.0404577 -14.4998455 6.3444033 -6.7564955 -3.5572023 -1.3211612 -4.768949 -1.5447749 1.1186879 -3.6938038 7.7428308 -1.3822773 -7.914664 -2.8107474 -1.3900522 7.682721 7.157774 0.7917351 7.393875 3.6654158 1.3643084 2.0996578 -3.0219917 -3.229258 -0.8929703 3.0564442 -6.9187727 -3.2675123 -0.45591515 11.883138 -9.411319 -0.4294582 0.19065839 6.824606 -1.0374615 6.622377 5.419047 -0.78572774 2.3707285 -6.017285 -7.6870155 -7.056504 -1.7540444 -1.6056367 0.16773263 0.20705727 2.8250046 -3.4978824 3.324808 -0.63661265 4.13962 -3.7660635 3.4983656 2.9131944 4.6211195 -1.2759769 -4.7929025 -4.416994 -0.99761057 -4.6903 8.518972 11.464707 10.903978 3.3467255 -5.5316224 2.8868775 1.1591829 -2.6926413 0.9094102 1.4490211 0.7184764 11.831587 -4.6969824 -4.8420625 -8.383185 0.8285986 0.13816968 -0.027364321 5.4072857 -0.8695534 1.6215036 -7.6578155 2.4904597 -0.15621546 -7.8840313 -7.782104 -1.9901512 3.5718575 -0.41929838 2.1338308 -3.7688534 0.88710254 5.2517133 -3.024883 -4.8855505 -4.785381 -6.2484713 6.187253 -1.9379201 5.0515404 0.9378617 0.94168085 7.7752438 5.6729784 -7.331222 -7.659589 -1.6505408 7.409138 -7.584704 8.787176 4.390508 1.7388892 2.7313242 6.430845 -1.8863585 -11.997974 4.0823674 13.442049 5.447049 1.1685314 -4.8099046 5.0450935 8.560615 -1.0092493 1.7118065 0.023879636 2.6147342 11.194021 -10.114049 -5.917203 6.742355 -7.9089737 -0.1999712 11.136194 -4.2888 -13.871405 0.57160103 -2.2862158 -0.6339566 7.358745 0.58817494 -2.3669126 -9.324208 1.4136717 -0.41010627 -10.437052 -1.8354645 6.049423 -10.052683 15.752635 5.7407575 -2.3541362 -0.9327766 -2.4071667 -3.3342388 11.019585 -4.1851683 5.380387 -5.822036 4.9941235 -2.9765074 -3.2689862 1.9295928 7.271023 0.78273517 -5.4000173 -6.485287 5.974505 -0.7782693 -10.798462 7.0160694 -3.0202029 -1.390878 14.738583 1.2867196 -0.61585546 -1.9551269 -6.1774898 -4.524879 0.91109395 -5.866275 -2.1478958 -3.932996 6.323736 -11.762534 3.6886082 1.8838626 0.47076178 4.165804 -0.81919795 -5.6171126 8.069218 2.2862573 -2.9358413 12.0935 6.0907927 5.837647 8.074276 1.5535809 -2.424815 5.7928176 -3.2657638 -0.5886471 6.368277 -15.529547 -7.6512885 -4.534426 -7.3035793 -1.0439045 8.229756 -11.651302 3.8975675 -8.39687 4.6471925 11.80074 5.674758 -2.3649395 -2.7630248 -1.0777473 -2.3930502 2.1089318 2.0287254 2.602314 1.8558649 -13.192609 -7.0354033 3.3283253 -2.556592 -2.3345566 9.389218 2.0593195 -6.8632426 0.3198204 2.694124 7.529072 9.230634 -2.292509 -5.773457 -1.4328166 4.820074 -2.0679672 1.1578333 -11.270962 0.021239638 -1.8900092 -8.353335 7.6075087 -8.496398 -1.7528906 -2.825951 0.94514346 0.18836889 6.412167 3.0392637 -1.9388686 3.1385322 11.8608055 13.430194 -7.904553 6.0006757 8.147007 -3.1077688 -2.6394203 -8.287196 -8.9679985 -6.148114 8.93581 4.5734143 -2.390733 4.0049167 -1.0744829 2.9027095 -0.78290665 2.172484 3.9552433 5.1000605 -7.1743636 6.4224105 -3.2787154 1.6173781 6.150279 -0.25370345 1.8131522	Dicloromezotiaz is a pyridopyrimidine that is 9-methyl-2,4-dioxo-2H-pyrido[1,2-a]pyrimidine substituted at positions 1 and 3 by (2-chloro-1,3-thiazol-5-yl)methyl and 3,5-dichlorophenyl. A mesionic insecticide used for control of rice hoppers. It has a role as an agrochemical. It is an iminium betaine, an organochlorine insecticide, a dichlorobenzene, a member of 1,3-thiazoles and a pyridopyrimidine.
5289501	0.9288817 4.409807 -3.2172666 -3.0453107 -2.9664783 -5.8936205 -5.9142056 3.4431255 -2.896873 5.26465 10.562606 -8.899203 1.3372912 8.620837 6.121769 -1.9279561 7.6037006 0.7959422 -7.669912 2.98562 -2.815694 -6.470599 -1.2677298 -5.926774 -1.0122552 0.48489136 -0.3406727 12.703735 -3.8648338 -9.535192 -0.33008623 -1.305784 1.4233255 4.9635363 3.421261 5.4450026 2.3213649 2.7916284 -0.7863721 0.44448408 -2.8893924 5.7006183 7.2312856 -7.9802356 -1.0388006 -0.8669572 6.2643294 -3.2842305 -0.85243005 2.3175647 7.312425 -3.265861 3.205468 3.9587615 -1.5995299 2.3513463 -4.373375 -1.3695208 -2.5734844 -0.4456889 3.063535 -2.131888 -2.395698 7.0984974 -4.3800473 0.46463174 0.9290025 1.911454 -1.5517967 -0.27167523 0.23386472 0.15978435 -5.830119 -0.2916238 -0.79787445 -3.1428006 -4.155996 6.64071 7.8115573 7.08897 2.1744814 -3.6706676 -0.005373314 3.7850404 -0.3136925 -2.900395 -1.2325943 -4.855642 7.7460217 -1.8861415 0.40298268 -5.5659633 -0.9158746 2.4692373 2.9834375 3.4441395 1.3355099 0.094984286 -9.044454 -1.6925901 -1.5793831 -8.920401 -4.8322325 -0.45390972 2.496121 3.440629 -2.7729664 -7.821059 0.09749851 4.9784594 -3.5282445 0.73382264 -4.702193 -5.7057786 5.9621143 -4.450679 4.5980506 1.6351329 1.3547032 9.713153 1.8010647 0.05301869 -0.62133527 -0.8979702 9.66737 -7.725403 7.140955 4.6295233 -0.6908101 4.6116123 3.0200229 1.6532302 -10.712935 1.2225127 5.8631115 4.8915005 -3.456547 -2.5512197 6.5328016 8.509656 -4.605588 -0.28982472 -0.07176411 2.714403 6.4001336 -10.948482 -6.4821534 2.967365 -5.479451 0.88435966 2.6503017 -5.6864533 -11.406797 2.6489856 2.9659517 -1.8252369 1.7962642 1.9915135 4.1647625 -7.457528 -1.273457 0.645165 -3.0943382 -3.3758419 0.60431886 -0.47517857 9.705672 5.32992 -7.303224 -4.5817976 1.9567593 2.7866557 3.805945 1.3383945 -0.36212313 -2.7829828 2.407725 3.2472546 -4.715645 1.1570376 3.7833555 -0.67792875 -8.781363 -2.0629997 3.1909707 0.19763003 -11.348246 4.3215036 -2.031804 0.47219816 9.5798435 -0.510766 1.1164182 -3.4359128 -0.45008627 -2.146352 7.4625015 -2.0190089 1.0982406 -0.14091101 1.8718326 -4.9082685 1.9486504 5.9897394 0.4555246 3.069236 5.212775 -3.3973312 7.5558777 3.1420274 -1.893618 7.2245154 1.0138263 -2.6997356 6.8686523 -0.35091662 -1.4285243 1.1637104 1.968147 -0.785584 5.6856246 -6.0983315 -10.128933 -2.9698293 -5.559105 -0.26409632 4.915471 0.04548107 2.4377708 1.0086017 2.087088 10.628351 1.4046377 -5.9590735 -1.1260033 0.33462375 -2.1008542 -1.1451348 -2.3425415 -6.516264 -0.714145 -2.215652 -5.254898 1.718933 -5.5204983 -3.0238855 3.54558 4.94547 -6.589845 0.57769436 3.219871 6.0992355 3.2170393 -1.2091157 -3.9543178 2.0929708 4.9411 -1.9687462 1.7661256 -7.2755857 -4.1544647 -2.6721559 -8.324403 1.970146 -8.038356 -0.5020703 1.4782614 0.9770353 3.1449564 0.10528725 2.5962844 -3.0051618 0.42855078 12.636414 7.603662 -4.3560553 1.0354698 8.827089 -1.3019986 -1.2390075 -12.109793 -3.9452407 -2.944379 5.114562 1.6777577 -3.1386294 -0.8325261 1.1215045 6.837259 2.5710006 4.9290376 1.6458418 9.091164 -0.26415417 -1.5505687 -8.045472 2.0408106 -0.20660922 3.5588143 6.68605	Arotinoid acid is a retinoid that consists of benzoic acid substituted at position 4 by a 2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl group. It is a synthetic retinoid that acts as a selective agonist for the retinoic acid receptors (RAR). It has a role as an antineoplastic agent, a retinoic acid receptor agonist and a teratogenic agent. It is a member of benzoic acids, a retinoid and a member of naphthalenes.
46182766	5.890515 12.891724 0.68342763 -6.581665 -4.284532 -7.900395 -8.551895 2.051978 -12.417102 8.917706 14.181949 -7.1679263 5.8745894 5.8224053 4.1161413 -4.805398 7.8814836 5.760484 -17.12959 6.173818 -2.651279 -4.830861 -0.7206928 -9.067119 -8.8233 5.265589 6.852583 13.9435835 -6.232872 -7.723274 -0.72720504 -4.929784 -5.489808 5.6244664 16.851467 9.307906 1.3754936 5.670822 -0.25768855 4.7879047 2.6843886 -6.4120774 -1.1962858 0.4460703 -8.622205 4.777915 -0.27486444 1.536615 -3.7737894 2.4207253 8.768134 7.366195 6.151995 6.0788207 0.57223666 -4.237798 -3.7468483 2.7982202 2.0762243 -6.5898232 1.4887645 -9.307559 -0.97847176 10.560361 1.8679104 0.45186886 4.6615148 0.25536823 5.295678 -11.652972 8.172133 -0.3066821 -6.490394 0.06236691 -1.4382482 3.8847086 -6.79561 9.132767 4.7742963 4.541805 -4.0292916 1.9312711 3.512453 12.288572 2.0233648 -2.9630494 -4.4370337 -2.6443005 11.557318 -7.195212 4.054587 1.5290792 8.750715 -2.6161141 -2.30061 2.9657955 -2.3825529 0.91008204 -2.1466494 2.5326207 5.5458393 -1.141937 -7.2497416 -3.375581 -5.082311 6.3122683 -4.488937 3.4692228 4.212503 5.74864 -6.0605154 -2.103681 -13.248689 -7.215935 -1.7466872 1.3288406 -10.479272 9.790525 6.059166 10.905258 13.164478 -0.6189602 5.4173183 3.2690604 10.55248 -18.84083 10.8108835 14.059933 -7.6572113 9.354833 10.280305 -5.178489 -5.0834756 1.5926937 9.330182 -7.954104 2.1256452 -0.3859064 13.306172 4.273481 -1.2766707 0.566277 4.419322 6.582535 9.176949 -16.296349 -4.122764 8.103889 -7.4746323 -2.8549404 -3.0687616 -4.166973 -12.506388 4.5307097 0.89079404 -1.7227848 -2.2785895 10.243777 14.4047575 -3.0895054 -11.15567 9.516959 1.8853319 -5.1808543 9.996544 1.2065818 3.5414395 10.371349 -1.9535183 4.755369 -2.9004343 11.130256 -1.0581597 3.4702995 -2.9625895 4.704689 13.599371 4.0329247 -4.900521 -4.6118336 2.2236035 2.3625028 -9.843348 -1.2970319 7.1846194 3.4858248 -6.5919766 -3.326308 4.16886 7.0807004 3.7466888 11.790138 2.9021764 -4.996948 6.3607497 8.219634 9.422773 2.1920395 7.1812754 2.3565981 4.160082 3.41954 0.9051093 -2.2874932 4.217242 -4.182728 1.3469391 -8.685532 6.692717 -4.322283 -0.077854246 4.605102 9.013106 -8.3234215 5.783495 -4.143582 2.587478 -8.418899 6.086808 -4.533426 -2.8403735 10.000889 -4.823059 4.5067477 -15.172627 5.218705 -9.987044 0.24872002 -3.7845635 7.108839 5.809759 2.3625681 2.390595 -4.9301696 5.0649633 -3.800463 6.22668 -5.4749346 -9.106547 -12.030367 -5.33105 -2.110938 1.9369686 -5.915841 1.0441157 6.8883595 -6.095082 -0.28568333 -5.4120417 11.3207655 9.642711 3.567862 0.066358685 3.5801656 3.618986 -7.8390036 11.857218 0.23584278 -10.528172 -5.673705 6.645784 -6.1146135 -5.5724893 -4.939971 1.0815327 5.1102095 12.550294 -2.6679738 9.042159 -2.832758 -4.3902416 -2.1409535 -1.3542598 1.4720547 -0.19196449 13.44426 -0.16564332 4.5128703 7.630535 -5.3177047 -9.369427 9.508728 -3.6849196 5.390825 8.343929 7.3902984 -0.21142338 -2.6426558 9.2455015 8.626658 5.2148194 1.686996 4.916157 -2.8948243 1.4842987 0.112674974 -0.021484673 3.2486746 2.7697701 1.0144184	(7S,14S)-dihydroxy-(4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
17754131	6.1374846 11.75716 3.9687328 -12.521502 6.4248543 -11.882257 -5.4821706 13.25079 -7.99784 6.5908284 11.425816 -15.458193 1.9257047 -6.7658844 -4.6788497 -7.633343 -1.8017694 11.7191515 -19.992264 -0.068283595 -11.585807 -7.142906 -0.82611454 -24.69571 -6.207257 13.924301 -0.7370753 16.880539 -12.521309 -11.090476 2.1224227 -8.905468 -2.285559 11.653345 14.274432 10.132814 -10.071502 28.612211 -4.060528 12.388645 -6.467082 -15.344688 -2.9236395 -7.4159217 -21.747774 -1.2055945 -4.479019 7.404311 -1.2060213 12.637779 15.344566 6.5301666 10.88338 11.059774 10.939681 -15.352379 3.833177 -4.2232533 -1.518412 -7.9690194 -4.706379 -20.656391 4.968744 25.603653 10.56809 1.7686276 -0.5265844 -3.4589918 9.366987 -1.0580719 -0.8760132 -1.3615117 -12.018242 13.40315 -4.6636972 1.3804557 -5.025461 13.122623 2.923556 4.887335 -13.9005575 -4.421171 -0.28991294 12.756482 3.7427423 -0.39038473 9.467609 8.790242 25.63243 -12.710079 4.164314 12.645365 10.946063 -1.9478319 -0.9598905 -2.5205028 7.1297207 -3.3037684 13.681719 15.222406 12.766551 11.195469 -10.056889 -1.6131977 -18.81421 8.24645 5.8986235 0.34933782 6.9876094 20.763914 -9.8979645 9.62682 -16.572466 -1.9381129 4.9334736 -0.61023396 -3.70158 5.844868 12.40465 16.970572 23.118586 7.295953 -18.275343 -1.4955401 8.049282 -29.996698 17.531424 22.02811 4.386177 15.095608 23.462862 -13.158278 -9.042119 12.032786 16.860998 -4.052226 10.070798 7.6554627 27.956444 1.6542745 -13.1419 1.6746162 -0.96820205 9.823536 24.158596 -30.451052 -10.077448 25.923384 -18.794247 4.504029 9.766916 2.1321826 -13.711251 4.6184974 -12.201005 9.885669 15.594366 23.83279 30.968874 -2.8675349 -21.264816 2.991398 -15.59483 -14.605727 15.430432 0.2821447 16.045794 18.524837 -11.7568445 14.4630165 11.322536 18.263802 -1.7972733 0.70800704 -5.5853124 -3.6338491 29.959562 10.773534 -23.524572 -25.874222 2.4463444 2.4480107 -9.708512 1.8718686 15.512327 10.056572 -2.059386 1.3075247 10.625998 16.331202 6.226542 26.904242 -4.292262 -1.6796932 -2.7199078 2.575273 2.5189538 13.972611 7.919783 2.9708078 -17.70151 -3.8780713 8.781991 9.661312 5.1035185 -13.263955 1.3737278 1.732373 -0.114041686 4.7961335 -9.2707615 -3.0941846 9.54328 -17.742325 -0.9681216 0.3344921 -14.278429 -2.353764 20.284285 -5.5139723 -7.8085785 10.19968 -11.271863 10.625839 -36.64998 2.3172429 -11.360702 1.1359506 -12.652288 13.404764 1.1698055 6.501285 -12.90642 -10.322411 1.3575734 3.015894 25.952383 0.44861788 -9.1288185 2.2494574 -0.42674258 -4.675569 7.413429 -5.6167765 8.604882 4.6816916 5.293905 -5.4735384 -5.977571 14.265513 11.909309 -2.312611 -2.0000582 1.7781126 3.018242 -4.2325797 10.48075 -19.10993 -12.598702 -7.7152505 3.9822383 -11.760425 0.0008258056 -10.005283 15.34907 -2.517729 0.97555214 -12.407509 14.313903 -7.6471095 -10.882358 -5.491831 6.0174813 1.8359107 5.336721 24.424665 -9.517404 -14.343876 13.824802 -6.379309 -7.2085547 -5.7176676 -8.283105 -6.0289745 17.928854 5.4503136 5.1293473 -4.077201 12.064733 8.254518 17.678143 3.4333358 13.248354 -1.6249331 9.318347 -15.754984 8.684122 -0.3076889 8.450188 12.559815	(S)-1,2-distearoylphosphatidylethanolamine is an optically active form of 1,2-distearoylphosphatidylethanolamine having (S)-configuration. It is a conjugate base of a (S)-1,2-distearoylphosphatidylethanolaminium. It is an enantiomer of a (R)-1,2-distearoylphosphatidylethanolamine.
13831064	-3.0383496 6.374562 -3.3047762 -5.0820847 1.2935927 -18.18414 -5.695291 2.335273 1.4498239 3.5236917 12.128138 -13.81594 0.7208699 21.031454 15.531719 5.0883946 13.260256 -0.8587351 -24.5608 10.409287 -6.436447 -15.951043 0.6076231 -10.97362 2.0878272 2.273356 2.5163803 17.760002 -2.273114 -1.0985315 1.8368374 -4.295602 9.640804 10.6437235 4.8998747 2.8835592 1.8890148 4.4665604 -0.22002186 -7.4162917 -7.6781135 2.526633 -0.3896159 -12.35286 5.751594 -6.3013716 14.127769 -7.3309383 5.355249 19.891127 10.861156 -1.4869344 8.203614 5.10449 0.2007296 8.136407 -17.25608 -2.099122 -4.6967816 -3.6498353 -4.8808055 -7.1839185 -4.0466366 5.7769055 -0.4498488 -8.0269 5.034817 6.5838947 -3.8362327 6.2627273 7.8088155 -1.5823652 -1.1228827 2.1267974 -1.9728143 -12.030852 -15.613545 22.068287 16.602242 10.2204685 2.9909222 -8.717544 -1.8457772 -1.6681553 3.4692924 -5.1321573 -0.69366956 -7.3780017 20.457886 -7.4817305 0.0851607 -12.000416 -2.4078784 0.3563419 2.4334073 4.320713 4.527535 3.784836 -9.595663 -2.1206608 6.2429814 -17.151623 -18.494787 -2.4862804 14.879666 4.086749 -4.4070497 -5.2909184 5.0752177 -6.191681 -10.086927 -1.719237 -0.5976802 -0.543376 17.775812 -11.973276 0.28920886 -5.0472617 6.540026 14.181944 9.727954 1.6847261 -12.206703 -6.1260242 16.292673 -16.255518 10.881135 10.724175 -13.357103 6.621111 1.3537673 3.2771063 -17.556576 -1.2120285 24.460468 13.332336 -1.8452641 -6.8602886 10.217606 16.122137 -7.8942747 -3.7925475 -1.2944272 9.218651 20.268215 -13.623565 -4.285578 2.8045537 -15.846616 3.4711545 15.940782 -3.8024945 -29.229982 6.7663784 -6.932364 6.735756 17.685413 3.0543392 -1.5877569 -15.817296 -9.7547455 1.6801796 -1.1245108 -6.8077335 12.829523 -5.2420244 26.568403 9.28248 -6.092035 -12.956776 -3.0178833 6.398517 14.5483 -5.0125666 2.1715164 -1.143559 6.455339 5.012052 -6.3716497 11.464125 3.8766048 -4.3057027 -21.756605 -7.918167 7.5771403 -6.8359 -6.345554 0.55617285 0.074263215 5.171582 7.04947 0.87368065 2.812039 3.5180335 -14.825321 2.3313708 9.684426 -6.375256 -2.523253 -1.9886168 7.579613 -15.854053 7.4483066 8.72491 -0.52932626 -4.228147 -3.9618733 -4.695873 8.660031 5.6798353 -1.1356108 10.216307 -2.7851439 -6.680344 4.13912 3.1479113 -0.6395019 6.504553 -0.2653808 -9.264284 6.319974 -16.148409 -7.9361405 1.0947056 -11.011023 -8.607977 6.9035015 -4.418061 2.1783977 -8.374169 12.897818 13.610303 7.0419154 -0.36350125 -8.753103 -0.1606478 -4.2113614 3.1593251 -2.102138 -10.241301 -0.12357874 -12.434834 -11.2661915 0.97891915 7.1709423 -1.9141793 1.1308794 -2.2137175 -1.6016436 1.3896301 4.072692 16.204948 1.5260696 7.357345 -3.8838463 0.7297067 4.456113 -16.604877 -0.98590565 -5.246231 -2.8671734 -10.6495 -7.666169 4.7054887 -15.825862 0.51344967 2.4023402 2.6559274 3.728277 10.239145 6.5704956 -6.1044035 -1.3627896 19.21495 16.163122 -1.9242991 8.844792 9.163096 5.958498 0.25852126 -18.950703 -10.99522 -8.630219 10.232665 14.312342 -14.876493 1.5474123 -2.821408 16.787745 4.718268 -0.8152308 -1.6002215 16.445171 -1.072826 3.0779748 -13.624643 8.729571 -10.912216 7.036191 6.977406	(-)-epigallocatechin-(4beta->8)-(-)-epicatechin is a proanthocyanidin consisting of (-)-epigallocatechin and (-)-epicatechin units joined by a (4beta->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epigallocatechin and a (-)-epicatechin.
5283562	3.244173 7.3665676 3.604104 -11.571205 2.0557973 -7.681932 -5.0049915 7.2012467 -9.170481 4.9256372 9.554149 -11.015806 1.5060244 -4.08621 -1.8187637 -5.5051246 -1.3184855 6.8720684 -14.344228 -0.029066175 -8.336972 -6.2157745 -0.063586205 -17.394865 -3.7885618 10.391538 2.3453805 10.8435335 -7.887957 -8.170961 2.5997136 -7.9454565 -1.9358139 8.468472 10.426461 8.849612 -6.59207 17.917477 -3.3279996 10.009925 -2.7288687 -13.05707 -0.7885536 -2.6610703 -13.369663 0.081074074 -3.555833 5.3745975 -1.5834823 10.115338 9.686781 5.9276776 8.556335 7.41157 6.4685793 -9.266853 3.043245 -0.077244356 0.7237047 -5.549998 -2.1487708 -14.964622 3.6111984 16.915382 7.618739 1.0376602 0.3785802 -1.9839749 3.720213 -3.485826 -0.31894928 -1.9434639 -6.8204017 6.8779035 -3.6846304 1.1944485 -2.434621 7.827618 1.716687 2.2286036 -10.267216 -2.3700185 1.1522061 10.882468 3.4303024 -1.2844919 4.275683 3.877929 17.255081 -7.6900983 3.96523 7.9128113 6.8064084 -1.5901384 1.62389 0.08360797 1.1936362 1.1332802 5.9439816 10.024986 7.62545 6.1369133 -7.1703243 -1.5411813 -10.222022 6.3050947 0.823362 4.0336456 4.7290683 11.921132 -7.9288507 5.81408 -11.464105 -3.480463 2.2071674 -2.0419183 -4.3912373 7.043114 8.447541 13.562581 15.961644 5.518102 -8.644926 -0.099554196 6.766771 -20.057613 10.5368805 15.772617 0.58145285 8.836199 15.584957 -7.9850135 -5.938285 6.4917417 10.050279 -4.700722 5.284015 2.7352374 19.281752 -0.6153362 -8.592206 1.5752867 2.3957362 7.811391 15.546805 -21.212225 -7.0400667 14.834844 -11.891621 1.6133686 3.898778 -0.69052935 -10.134969 5.0159864 -7.1267486 3.812746 7.4363503 14.275112 20.430384 -1.9969845 -14.007614 3.4050307 -7.542102 -10.615448 11.104024 1.905946 9.002854 11.654936 -6.5565147 10.011435 4.682246 13.77412 -2.0048528 0.75896007 -4.4006734 -0.5748697 19.97008 9.079926 -17.368643 -18.930445 1.2057275 2.1288047 -7.714418 3.264055 10.550125 6.492591 -2.5944402 0.02991221 7.673811 12.621159 4.078906 17.41355 -3.9403281 -1.696839 0.120675325 2.5207057 2.2659605 9.159671 7.6136365 1.7459953 -6.9311805 -1.4154912 4.774112 4.868916 2.837525 -10.010078 0.57428086 -0.19693664 1.138716 0.6111545 -4.877608 -0.91295326 7.51402 -12.239202 0.36052364 0.08023195 -9.130909 -3.202513 11.229487 -5.396862 -4.532634 8.970018 -6.4146013 7.1454897 -23.971516 3.466563 -7.800595 0.8055796 -9.365669 10.870473 0.06571446 1.9388583 -7.419615 -6.357745 2.1716874 -0.5390572 14.146302 0.7012944 -7.541438 0.3338375 -1.2269013 -4.732092 5.3186283 -4.1226397 6.3096604 5.5863943 2.048699 -4.19374 -6.2857113 11.563703 9.042458 -0.25347185 -1.189679 3.862557 2.9208305 -6.371117 9.604741 -8.704288 -9.660833 -5.8672824 3.226464 -8.162441 -1.8870058 -5.8694196 7.7443132 0.3645591 2.871435 -7.485401 11.75862 -5.1902676 -6.523802 -5.652035 0.6456264 2.956991 2.0247517 15.732046 -5.3643446 -4.295872 10.208153 -5.2247896 -7.5946517 0.60710484 -3.284027 -1.0364525 13.673161 6.1231537 1.3025235 -0.89845294 10.059897 8.358986 11.977187 3.1256337 9.499339 -1.9522257 4.3537526 -10.362803 6.052813 0.13675621 5.995448 6.2354827	N-dodecanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It derives from a dodecanoic acid.
4342	-0.88362175 3.7705958 -1.2116147 -4.3491774 2.6153579 -4.1365232 -2.9454062 3.5679233 -6.059033 4.638595 5.4845433 -4.247799 2.725367 -1.1049674 2.046273 -4.1719646 2.0114596 -0.88512677 -6.9160585 3.6975064 -4.5931273 -4.516184 -1.9497228 -8.327358 0.28868654 2.0135896 1.9828682 4.933244 -1.774545 -8.019698 0.16943355 -2.5816944 -1.1499008 5.3426833 1.3442163 5.230537 0.32433507 7.1725154 1.3960623 3.3657873 -2.5137444 0.6651552 -1.1936307 -3.759585 -2.3202627 -0.23005247 3.420105 -1.904624 -2.1041858 5.286541 6.463313 0.067444995 3.2618175 4.759876 2.1220243 -3.0810604 1.8648413 -2.2972302 -2.5571637 -1.0206517 0.4424015 -1.2498312 2.5859532 3.306238 -1.0350794 3.3224678 2.1596367 -1.5677255 -1.0998794 2.2240763 0.0010647029 -0.2198327 -5.715738 2.665264 -3.1999786 -0.18280855 -2.5981178 0.9616567 5.1094112 3.48671 -2.413796 -2.9537826 -1.7748173 2.9329607 1.7771537 -2.396456 1.640173 0.83498085 6.2144485 -0.44645435 -0.84389925 0.9606457 -0.99751484 3.4578114 0.24829479 0.9293365 2.336177 -1.7499186 -0.71420085 1.6391237 -0.089327425 -1.5590335 -3.7438805 -0.9920954 -0.79382366 1.0655837 0.2396306 -3.1113818 -0.4639365 6.3574185 -5.5312204 -1.9632155 -7.061082 -2.1766214 3.6271236 -2.0072107 2.2305233 5.828912 -0.8064267 6.1187625 3.1889563 -1.7031052 -2.0790217 -1.3610728 6.180983 -7.192657 7.2634554 5.809842 0.5957727 5.547414 8.241218 -0.52654403 -8.536077 7.15136 4.7314644 1.6036818 -2.169705 -2.8923814 7.509946 3.887573 -2.8639731 -0.77495867 -0.89725393 2.195507 5.8603225 -8.557298 -1.036588 3.8624814 -5.631756 1.69451 4.0187197 -3.2050304 -6.4147906 3.864809 -1.2579771 -3.1944108 4.6746306 1.1511017 5.316482 -4.8036547 -5.1296916 -1.4882132 -5.4247417 -3.1221251 6.2135005 -2.3178885 7.358882 6.373299 -6.46988 -0.04247611 1.5293912 1.9167384 4.043464 2.2636352 1.1780816 -3.8277943 8.162266 5.3583083 -8.944814 -4.3481975 5.716992 0.2807667 -4.9540157 2.0297363 3.2231455 1.8734477 -5.324929 4.017302 -0.9036941 1.4924321 4.9318333 0.9181646 -0.93676645 0.43464094 -1.6971314 -1.7890205 3.2887082 2.0938334 1.3146753 0.24413899 -1.4527671 -7.1957407 0.2351891 3.6166608 -1.0049406 -0.5352015 2.8247643 1.2138004 1.9033912 3.4251416 -2.5210466 5.33094 4.782496 -1.4493885 4.8482823 2.2366838 -4.932774 0.90266794 1.108991 -0.88399017 0.78521097 -0.4985983 -6.8682423 1.3799496 -6.3722706 2.3674746 3.268566 0.9941787 0.47605947 -0.8640647 -0.27511138 4.9827027 -2.812068 -4.8448997 1.0251092 3.6474793 -0.8991495 -0.78966254 0.32965747 0.06303978 2.1651728 1.486429 0.53830004 -0.52222073 -1.2013173 -3.1606967 4.5961013 -0.6687985 -4.5857196 3.625942 5.0200095 2.861534 4.230986 0.92000604 -4.62861 -1.4844905 4.28834 -1.945091 0.67020583 -4.7968583 1.4437145 -3.1334023 -3.518309 -0.2697074 -0.780056 1.6353941 1.4733319 1.85686 4.906641 1.0131048 0.35340202 -1.5490435 4.2291265 5.0579863 7.498451 -3.9655895 -1.3432754 2.8525963 2.9251623 0.59342 -7.1679263 -2.9922063 -1.2565138 4.400625 4.8042936 0.007450074 4.5424128 -1.2981389 3.1150377 -1.0510384 5.415404 0.4136825 5.4261527 -2.1984036 1.5886579 -7.707712 2.7439656 2.7491925 3.1946893 4.0712733	N-acetylprocainamide is a benzamide obtained via formal condensation of 4-acetamidobenzoic acid and 2-(diethylamino)ethylamine. It has a role as an anti-arrhythmia drug. It is a member of benzamides and a member of acetamides.
6475228	4.258708 11.719001 6.173421 -15.039861 4.8673224 -17.58308 -5.551952 10.373922 -6.821305 7.6514196 11.146745 -17.337866 -1.5686717 -3.2918105 -0.8250899 -8.485531 -1.2181375 7.8285127 -28.05308 2.902522 -13.172053 -13.41067 -3.8048797 -27.426842 -9.240838 17.060171 2.890384 17.328808 -10.68159 -12.358199 3.9297178 -10.352039 -0.578337 14.801217 20.614075 11.990927 -11.939576 30.216988 -4.141457 14.027185 -8.945893 -18.174873 -1.9840631 -2.632719 -19.914335 -0.2477245 -5.7957287 9.425849 -2.015676 21.565657 16.234192 7.3263135 15.4895525 10.157031 15.391463 -13.813435 2.0514627 2.431818 0.82168466 -7.546539 -2.3830392 -24.400383 3.4403274 25.824615 10.345967 0.51122564 0.05977674 -1.3862717 4.8381033 -8.459488 -0.24042735 -2.1457484 -11.804507 13.200388 -4.1325026 -0.719832 -8.29613 15.6058235 1.1552427 3.8189344 -17.207682 -6.270501 0.0247325 15.570322 6.186683 -1.7608974 10.304004 6.5034513 26.442915 -13.335382 5.4208355 11.882473 10.833729 -2.3509765 1.7896886 -3.6841311 5.32572 1.9529132 9.567195 14.594203 14.444157 9.489051 -14.729845 -1.3287685 -11.827385 11.885541 2.71452 5.7952113 8.079707 18.787676 -12.72116 12.995759 -13.582195 -5.057677 8.957891 -6.322379 -6.9830065 10.376817 16.325842 22.103115 27.075516 9.204524 -18.14205 -1.7928472 11.027412 -36.711494 19.57399 24.375467 -3.3186445 15.334792 21.890917 -11.826021 -11.179456 13.731621 21.825546 -4.6695905 11.19153 3.4643774 31.124224 3.0902622 -16.026796 2.8019602 4.45804 11.441396 30.339746 -31.970741 -13.683972 27.418436 -21.654108 2.9471376 10.588129 0.53883064 -16.00888 8.053288 -11.553361 9.551822 17.369564 24.172941 36.0584 -3.4201198 -25.75985 5.5268726 -13.8257885 -15.43372 18.425804 2.723739 22.591366 20.38982 -11.763873 14.34357 10.170687 22.495615 -0.42846116 -0.688983 -6.631338 -0.67965436 32.074776 14.965949 -26.275537 -27.144894 -2.4505794 4.3414946 -13.858682 3.460498 15.276287 8.123336 -1.9878937 -3.4886746 12.021285 17.721804 7.730162 26.6223 -5.627092 0.44872665 -0.33154222 6.535839 2.0004673 14.164369 12.073604 3.3701992 -11.461946 -2.2144725 8.786899 11.275641 5.9062724 -16.359816 -0.30475017 0.23734681 0.42931944 3.2917259 -6.888775 -2.796513 7.7481637 -20.027626 -2.0006316 2.318743 -14.3828945 -3.3430753 18.484423 -10.694271 -7.5853987 11.201733 -9.356166 12.459352 -36.18347 0.7823238 -14.697301 0.77790636 -11.179829 17.571268 -0.4024247 3.8870094 -9.597011 -7.837664 0.8889905 -0.12555808 25.874294 1.2350533 -14.692024 -0.6122557 -3.6117153 -8.577583 6.7105103 -6.5126143 11.485482 9.566391 4.4265323 -9.052898 -8.862839 15.617253 12.899815 -0.28808552 -4.310908 7.619001 6.5428834 -3.6918507 12.540063 -19.867891 -17.23432 -7.216921 0.86784524 -13.4172125 -0.69107807 -8.8692 11.970588 -2.5453022 5.955753 -10.844622 19.336508 -7.430676 -10.519892 -7.493114 1.4406655 4.63105 7.4880857 28.903618 -8.402589 -9.790888 18.022152 -5.6450076 -9.433487 -2.6053467 -4.9593472 -3.5248156 22.445103 5.7083845 -0.2444321 -2.6738813 18.073605 13.651664 17.679731 2.9148865 19.271967 -1.3213967 8.876154 -18.776869 9.864226 -1.9776275 11.692503 10.741362	Beta-D-glucosyl-N-(tetracosanoyl)sphingosine is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
192917	-1.732408 0.24350418 -1.549884 -0.28604037 3.442717 -2.1470559 -3.0883017 0.03415802 -3.2214735 2.0166013 3.883446 -4.2750134 2.0257602 6.1478543 2.6998782 -1.6406767 -0.90006036 -0.40873247 -7.5199175 1.7717099 -0.79604226 -1.4180562 -0.4939845 -1.5177215 -0.61001706 0.6113048 -2.677011 4.2553673 -0.9989171 -4.4357166 -0.35865057 -1.4840521 1.1572833 0.75368917 0.39499396 2.270539 -0.24945243 4.3254976 2.210002 0.4810297 -1.3114272 0.50835025 -1.667729 -1.0047746 -2.104692 -0.5196428 5.655367 -3.9842513 -0.43449515 -0.83621156 4.297686 -1.5218892 3.5139694 -0.037423164 1.1553152 -1.5066527 -1.6775862 -1.9694059 -2.7084427 -1.515327 -0.03192219 -1.093906 0.53464156 0.9000416 -0.7277801 2.6637294 -0.5713687 -0.5533369 -1.5012106 0.020895094 -0.5482411 0.581992 -1.5569892 1.8064054 -0.47978294 0.47910443 -3.402049 0.18379354 3.3635662 4.254873 1.9666052 -0.18745148 -0.9686161 1.5989492 -1.7315099 -1.7996777 1.8207581 -1.0427219 3.2244449 1.0013767 -2.4957922 -3.6434836 0.9616309 -0.72476894 0.36241838 1.3628789 2.3555746 0.0033412687 -2.0645657 0.88431364 -0.49462435 -1.0338614 -0.84130645 0.40711686 -1.2817556 1.0473148 0.8547085 -3.5941901 2.7387993 3.1627386 -3.5814004 -1.1235856 -3.3229034 -2.3341117 3.9147425 2.4978907 2.5047941 1.0056568 0.09549606 2.0253384 2.1568305 -2.2712643 -1.2151262 0.23436283 2.8348486 -6.674125 3.949871 4.629343 0.3662958 2.4521894 2.0038183 -1.6488283 -2.4941616 -0.8098006 0.41087523 2.8072884 -0.456698 -3.2339773 1.4377215 1.0776072 -2.2703757 1.8077823 2.3554595 0.41814795 5.8715596 -2.6726713 -0.094858356 1.2563843 -4.093356 0.13659528 3.7772198 -3.6618867 -7.743063 1.1398625 -1.3652967 1.4568607 -1.044699 0.39118108 1.528968 -1.1116104 1.1547145 2.665173 -1.2661866 -1.3746955 4.7095394 -1.5539865 2.9207218 4.597237 0.20506474 -0.8800138 1.8070673 2.0019674 3.0242832 1.0521821 2.9147587 -0.9401456 5.6323605 -1.2447224 -4.098198 -1.6897471 3.5103176 0.9762932 -1.8668141 -5.8524795 2.8231528 0.32669154 -7.955867 1.9896003 -0.83665496 0.35857955 7.0273085 1.0739411 -1.2731856 -1.9775939 -1.6967033 -1.7733157 0.77025497 1.2235199 1.3966712 -0.18357 0.7572315 -4.883724 0.8693685 -0.85425454 2.249612 0.9265769 0.19862439 -1.3121011 4.9294076 1.5178708 -3.0884893 4.9260664 0.6065408 0.5943967 1.624219 2.3708563 -1.3631936 5.156973 1.4563829 -2.1794057 1.6060007 -3.8036005 -2.9534078 -2.886772 -2.9298055 -0.6359674 2.7217128 -2.6519814 2.8508048 -0.63251597 3.4554799 6.1558332 0.3347808 -2.1066208 0.42086193 0.78779936 -2.3095672 0.10038302 -0.906276 -0.44543803 0.32843286 -2.3987696 0.18417266 0.07845066 -1.5687858 -1.4264758 1.6406653 0.59630525 -2.5444198 1.6711879 -1.7848977 5.5643983 4.4091883 1.2536056 -1.7974062 0.4488675 1.5920756 -1.9735217 0.28451735 -4.0534334 0.72118294 -1.5949683 -3.2986975 -1.2631503 -1.055601 0.1622575 0.30114937 0.05190006 1.4060513 2.3880734 0.38313967 -1.250831 1.8743683 6.6130114 5.3265185 -3.6239564 2.9088125 5.1091003 0.77175045 -2.3459702 -4.129403 -5.407001 -4.456451 4.360059 1.9294894 -0.7292869 3.551124 -0.44777155 1.0307504 0.24582663 3.4744096 2.9003317 3.3790874 -2.6055417 2.224412 -3.1847496 -1.7446115 4.113682 2.8336377 1.7571443	4-(trimethylammonium)benzenediazonium is an aromatic diazonium ion consiting of a benzene core with diazonium and trimethylammonium groups para to one another. It is an aromatic diazonium ion and a quaternary ammonium ion.
90659205	0.1558237 9.674917 4.1280403 -0.73583984 0.25660557 -19.694843 2.1491778 0.89253306 11.168602 4.0344615 0.53511393 -5.5849366 -10.076601 8.659657 3.9988067 -2.2970908 4.7697678 -6.8485193 -22.099699 10.525944 -7.428758 -14.135799 -10.12705 -3.963166 -10.394217 3.3022523 1.9362783 4.9161005 1.3923998 -4.829949 0.29814714 -1.1516232 3.0104654 8.130738 17.13428 0.11723785 -2.630362 8.653184 1.2375 0.4954881 -12.16503 1.9600472 -2.9598749 -0.4801292 -4.0458026 2.4389107 0.6144393 5.1547837 -2.4259756 16.505415 9.148844 -2.9011805 9.662768 0.43383056 14.735583 -0.027134642 -3.5468915 7.235547 -5.323041 -2.4931064 5.4038587 -7.526492 1.170457 5.2976546 -4.319729 0.4725059 3.25988 4.2148504 -1.2358965 -8.108846 0.8274174 4.9664063 -9.023832 3.663725 0.6886957 -5.071443 -15.219632 9.9203615 -0.5010316 1.6292658 -6.1827965 -8.783762 -4.794797 1.0687609 2.897649 -1.0873461 10.30403 3.1123536 6.753272 -2.518526 -0.80942976 -1.8747207 -0.5157869 0.94093835 -2.079125 -2.90698 10.203479 2.8740115 1.2738879 -3.3185377 9.28337 0.62009627 -12.495192 -1.0623518 7.245527 2.0432138 -0.26236576 1.9147936 3.51597 3.4997604 -8.402236 4.205286 4.640282 -1.2850263 14.17602 -7.244747 -3.3515332 2.8860528 10.084583 6.359366 10.382605 1.4557499 -14.124299 -2.7241478 4.043089 -16.575434 13.728435 8.310611 -11.0027895 7.9775853 0.15701675 3.8678658 -9.904337 12.117175 19.948315 4.454128 7.914883 -4.5488887 13.202565 11.590361 -6.0138326 0.7216432 3.1425135 3.1829226 19.675934 -5.8256607 -6.397142 14.47645 -10.794893 2.5656486 10.22971 4.0604525 -10.23289 1.0651742 0.33748233 6.0203247 17.433645 8.886509 16.354935 -4.21114 -14.521618 3.2616704 -7.9030886 -0.43724585 4.678356 -3.8614635 24.805046 5.1968026 -10.654257 -0.7520534 8.419172 11.349866 7.3358803 -2.7534883 -1.8238809 0.9803425 10.111625 9.758771 0.73573947 -0.11156045 -10.073564 2.152515 -9.115169 -1.1563959 0.18377642 -4.897709 4.920396 -7.5566654 2.6155787 -1.4207137 5.7517695 6.985082 2.9446359 5.342982 -1.3483232 6.4526124 2.439974 0.98391813 -1.1189412 0.7834965 -0.20525515 -1.5935458 6.3750963 11.895473 5.5880585 1.2549953 -2.2102203 1.9736568 2.9802768 9.712582 2.1143167 -1.418583 -7.6253157 -2.0312293 -5.247975 5.4600654 -1.6375234 1.914012 6.3707137 -5.4094787 -3.0891078 -4.1566434 -0.12663765 8.507503 -2.462862 -11.283737 -7.2124343 1.2630892 4.3759108 1.5141506 0.7196013 3.4139779 2.465165 3.132007 -2.4965358 -0.1353423 11.398788 -2.0849953 -9.493139 -4.7897453 -3.1547496 -1.8549566 -1.6012688 -1.8025743 9.777904 2.2096076 -0.34852183 -4.7482667 -0.38572887 -2.8835576 2.916055 1.8895451 -5.5153084 5.5508657 6.9370403 8.571232 -0.99800223 -13.491825 -5.3223457 4.2320085 -6.3413424 -3.895419 3.2926288 -0.29027334 2.8598065 -3.221959 5.855646 2.9555852 7.516359 -1.5431415 0.6338906 2.5952294 1.9355023 -1.1908481 14.346729 13.1532955 -0.33562374 -8.722434 5.706365 5.5681367 3.8473485 -5.359343 -0.89915264 -1.261527 8.792802 -8.51276 -4.243364 -5.8222756 8.277946 2.8297236 3.4448855 -4.3985176 14.74632 -1.6657989 3.2553544 -11.784455 -2.8948536 -2.3860548 8.384069 3.5325754	Mannose-1D-myo-inositol 1-phosphate(2-) is a phosphate monoester dianion obtained by deprotonation of the phosphate OH groups of mannose-1D-myo-inositol 1-phosphate; major species at pH 7.3. It is a conjugate base of a mannose-1D-myo-inositol 1-phosphate.
442149	0.04379239 5.236915 0.5249891 -0.6289011 -3.3740373 -13.230741 -3.0456305 2.6055923 6.1370897 5.1970215 4.0711174 -6.3080287 -4.4954624 13.072965 6.0957193 -1.9865922 11.35043 -3.1828961 -19.974201 7.1664424 -6.4678745 -10.743375 -4.7554984 -6.4100914 -6.2144423 0.39090395 0.7533088 12.265285 -1.939633 -3.8874755 1.8264529 -1.3391719 6.341584 8.751027 9.786728 2.819558 1.631089 5.107749 -0.24281469 -0.92925256 -5.5442243 2.684636 0.6592258 -5.499581 0.94933534 -2.596326 6.8381734 -1.5247079 1.16555 12.756215 6.785037 -1.6808683 8.926695 2.461171 6.5383534 5.142695 -5.46043 1.1139369 -3.1660905 -2.278276 2.563119 -6.5095196 -1.2791826 5.5651555 -1.7069309 -2.5043793 3.8031425 4.1404123 0.71136403 -1.8641975 0.9928851 2.463184 -4.6142015 3.9498866 0.89978063 -4.0461073 -11.036815 12.715944 5.979316 4.601587 -3.01548 -4.4200506 0.34640694 1.8049309 3.0351076 -2.7115557 4.4111786 -0.6344841 10.830524 -5.1970143 -1.0578922 -5.167756 -0.99650437 1.0767655 0.46880728 0.3444659 4.7211967 4.913085 -0.96038544 -0.79730964 2.411199 -5.377928 -8.780107 -0.7629018 7.0123286 4.413942 -2.063439 0.13754803 4.452042 2.76119 -7.423911 1.4002051 -0.10779561 -3.1796975 10.887497 -6.794265 -3.1197953 0.5541052 8.045174 8.663978 6.6611743 1.9711078 -7.612253 -4.4523106 6.574672 -14.447935 10.8127985 7.599478 -8.990155 8.988391 1.6671232 2.1673124 -11.084776 7.537778 17.285006 5.306007 2.3782113 -1.40323 7.689371 11.823809 -8.216173 -2.5156898 2.007706 7.0743623 16.386793 -8.543945 -5.6712584 8.370671 -11.240702 1.136292 8.08032 -2.807286 -14.608523 5.1551476 -2.9938574 3.0707963 9.766278 4.832981 8.900861 -7.1252356 -8.409889 2.1079435 -6.2606177 -5.265002 4.9309387 -1.2204144 19.329714 8.5620775 -6.4487567 -4.2911024 4.389267 8.255624 7.238193 -2.5380914 -0.07537773 -1.2028024 7.9536953 7.737582 -3.8082905 3.6163812 -0.5249299 -0.9971959 -9.449639 -0.9908368 2.4052162 -2.8214135 -1.5942335 -1.3189923 1.1547692 0.39009303 5.3912826 1.0989552 1.6475039 3.2117167 -1.2835174 4.377935 2.7826614 -2.4948068 -0.4399578 1.0083634 2.245998 -6.086137 4.7143145 8.205154 0.5356453 0.79083765 -3.0324068 -2.5642824 3.5047379 4.552668 1.150037 2.9156628 -3.9849987 -1.8030401 -0.3815783 6.461036 -0.7713904 3.4423895 1.5218506 -3.7487442 1.8447479 -8.512263 -4.1050363 2.0852392 -6.288611 -7.779494 0.11054519 -0.068822816 5.508296 -1.3223021 5.099124 7.2002373 5.3731256 1.1345873 -3.4015784 -0.36231512 4.845448 1.8288487 -5.705258 -6.1871214 -1.4592288 -6.3870225 -5.28432 -1.5619012 5.2293196 2.4142385 3.333262 -2.491525 -4.7160907 -0.9666962 3.0590057 8.846204 2.0347335 3.2185647 -0.626532 3.4504237 2.7909749 -10.624749 -2.750768 -1.5865524 -4.660071 -2.1926987 -1.2663628 2.470103 -5.7786393 -2.6717625 2.4386811 0.80085695 5.908553 3.6319616 3.6695094 -3.221818 -0.10362368 7.813776 14.468206 4.229733 1.2504902 1.1644875 2.6436355 1.183885 -9.803055 -5.4224005 -6.0523896 4.927035 8.31319 -8.429839 -4.081395 -3.872715 13.006633 5.068714 3.5961444 -1.8463339 16.761393 -3.5461428 1.5784678 -12.067548 0.5242458 -0.8618089 5.190933 4.377872	Rutarin is a monosaccharide derivative that is beta-D-glucopyranose in which the hydroxy group at position 1 is substituted by a [(2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-9-yl]oxy group. It is a natural product found in several plant species including Ruta graveolens and Citropsis articulata. It has a role as a plant metabolite, an antiplasmodial drug and an antibacterial agent. It is a beta-D-glucoside, a monosaccharide derivative and a member of psoralens.
9546799	7.8830304 18.255749 4.172601 -11.650507 1.4294527 -13.488146 -11.082837 6.9924417 -15.257098 12.6261 23.05104 -13.528896 6.695058 -0.31320873 0.4015004 -6.9668336 7.134942 13.5234165 -24.845638 4.437212 -5.915938 -4.184129 0.21796854 -20.457228 -10.762378 11.533604 1.1269865 22.246801 -11.662001 -12.660679 1.274083 -10.84155 -7.238243 10.10534 24.88568 13.119857 -3.9858253 24.168571 -1.5364915 10.879191 -0.44403195 -17.331007 -5.4717813 -7.256836 -21.03287 3.0198443 -1.2983612 6.0765266 -4.644532 11.006474 18.822447 9.98493 14.115517 12.084951 9.261107 -14.222475 -0.5761092 -0.7510041 -2.2335644 -10.237269 -1.845332 -20.549984 2.482236 27.155817 7.2200165 2.7704225 3.712294 -2.161815 12.008855 -12.158592 5.2269053 -1.7219571 -12.010044 8.311797 -3.4722817 6.002019 -8.330578 17.938416 7.52351 6.772775 -10.838348 -0.43710482 2.8696294 19.213007 4.440078 -0.7988926 3.4869442 4.3654594 26.053896 -17.518328 4.113936 8.438243 15.445233 -4.6006904 -5.3638616 -2.350174 4.3073077 -1.2981502 9.710923 11.677468 12.191797 7.1513243 -11.393645 -2.224061 -18.951881 9.416238 2.8321264 -0.27024025 8.855349 19.942453 -10.919951 3.849978 -22.19373 -6.881686 2.0725255 4.0555243 -13.271533 11.880782 14.174921 17.50419 28.304836 2.9803805 -4.847537 0.71036947 16.938204 -38.41857 22.277788 28.164845 -4.3830605 22.669697 23.030903 -15.166228 -10.520383 10.72651 20.107552 -6.8213305 9.348701 3.875562 27.222054 8.60193 -8.700268 -0.07887448 3.0496578 9.848419 22.892756 -32.802376 -8.640625 26.54963 -19.855167 0.8839114 4.6617208 -0.46062303 -19.459581 4.2047973 -9.078685 7.6496043 8.243925 23.025679 32.807873 -6.954459 -23.631077 8.238253 -10.521266 -12.395609 19.496689 0.7773866 11.949038 21.082378 -10.898638 13.302872 6.6833534 17.472647 -0.73164845 4.6092567 -2.5657122 0.5367791 29.696499 8.544455 -17.943586 -16.87984 1.0173017 4.940802 -9.76331 -0.08646643 16.843697 7.1877813 -4.5595655 -1.6511707 10.2566185 14.662243 5.5515347 26.037073 0.93866575 -3.2824762 2.3381553 8.530813 10.066506 11.111174 9.480101 5.106174 -9.185442 0.024350777 7.7854137 4.868556 8.572585 -10.634758 1.2642503 -5.746008 3.5709066 0.28293854 -9.48908 1.6566149 13.312082 -19.213911 3.4274032 -2.816391 -3.2204201 -9.838916 17.939056 -7.0671406 -9.043913 16.462523 -13.236591 9.662266 -36.9441 6.823124 -16.728857 -2.013002 -11.213177 11.628191 8.76181 6.5156007 -7.215551 -12.641961 4.789411 2.8809743 26.402824 -4.117208 -15.383612 -7.6354227 -2.6711335 -2.5144804 6.1156983 -6.033981 4.214108 7.2536764 -1.2518444 -1.6874814 -6.5451818 22.64618 16.719381 1.741746 -1.9007895 1.6555872 7.793275 -8.3716135 16.401712 -13.526552 -16.607553 -10.072891 8.720588 -11.048427 -4.8982816 -10.4721365 12.070833 0.18822007 9.469738 -9.461535 16.94338 -7.331326 -11.510295 -3.534394 3.4714887 1.7540717 1.9726402 29.149958 -5.356041 -6.5571814 16.528528 -7.5236545 -10.013278 4.634327 -9.530489 0.68501735 17.754831 11.975986 5.0823026 -10.193743 13.55768 11.79099 13.463414 2.6870153 13.271441 -3.2569978 11.329223 -8.451759 5.003716 1.8293874 3.8383584 8.237624	1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a tautomer of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
10398671	-0.9527599 4.023857 1.8925214 -0.17556334 2.1332963 -9.145279 -0.38572234 0.28930822 5.0379877 2.0369177 -0.89871657 -3.0846946 -5.1862087 3.21351 1.1239319 -0.6311145 2.3110366 -3.4290888 -12.168253 4.9688096 -2.7905238 -7.0129585 -5.470011 -3.4577396 -4.361133 1.6663878 0.1927322 2.9421816 0.36486125 -3.0154448 1.0703661 -0.68886095 1.6680281 4.3826933 8.34589 0.39517146 -2.9045415 5.6272354 0.63792294 0.274774 -5.2491016 0.30684143 -1.0626391 0.89639604 -2.6102862 0.2840978 -0.5735222 3.6378314 -0.06840669 10.149651 2.4194484 -1.2661068 4.237355 -0.30765808 5.8202906 -0.13994534 -0.56704944 3.298783 -1.0575781 -2.3754666 0.43933427 -3.308853 2.0252004 2.8302193 -2.244541 -0.14132997 1.5590439 1.6045159 -1.2379894 -2.7918313 0.6849704 3.0515578 -4.2435303 2.2429261 -0.2792654 -2.4890575 -6.8991838 6.2146587 -0.75624025 1.7164077 -4.429628 -3.5234916 -2.2198417 1.8109717 2.301929 -0.8216051 4.5212827 1.8637619 5.31911 -2.140142 -0.7908064 0.02114302 -0.6332034 0.80945504 -1.0749071 -2.7103124 3.2912207 1.1049966 0.5160177 -0.0046736 4.39871 0.89967537 -5.6028295 -0.3641756 3.899669 1.9033161 0.7930211 1.0311928 1.3337383 2.7944672 -4.054362 2.3726606 1.2211016 -1.3343785 7.334225 -4.822573 -1.8486555 2.01723 4.489844 4.128045 5.053773 1.8132588 -7.160151 -1.2266345 1.5865234 -9.788237 7.5249443 4.083132 -5.5452995 4.5033317 1.3046324 0.70469236 -4.4598136 7.362873 10.112359 2.3763456 2.5434515 -0.7395524 8.2648535 6.223441 -4.356131 0.7765219 2.064372 2.2888083 10.756506 -4.3791757 -5.07686 9.2090645 -7.5868964 1.9549786 5.6583247 2.242384 -3.6448722 1.7457094 -1.5864915 4.2735662 9.524132 5.3130493 9.611105 -2.384478 -8.392422 0.27446276 -4.4435425 -1.4076812 3.6548212 -1.4229357 13.595971 3.4873633 -3.8398716 0.8850619 4.2084937 5.344743 3.8338213 -2.4591122 -1.0095601 -0.15266962 7.1197023 5.6075144 -3.0078437 -2.4847455 -4.439774 0.6943032 -4.9507766 -0.96497065 2.224872 -0.7666206 2.3422067 -4.004916 1.458012 -0.18595846 4.6499457 3.6899514 0.5565155 2.5429666 -0.72652423 4.02625 0.19942899 1.7124717 1.5770994 0.56809586 -0.6863823 -1.1586382 3.2484639 6.2507915 2.4892857 -1.1890758 -2.296596 0.56331795 -0.79471934 3.8467512 0.30189165 -1.0887179 -3.542424 -3.0457342 -2.4346435 4.1651845 -1.7002231 0.17083585 2.2707746 -3.000574 -0.9594694 -0.74873126 -0.14286649 4.7602 -3.4398603 -5.0729876 -5.2639127 0.5565673 1.915693 1.5269183 0.040472586 1.3751112 0.473284 0.9238927 -1.3731056 1.1772454 6.7470255 0.2958805 -5.8379006 -2.4474053 -1.4539101 -1.165945 -0.11885152 -0.33213174 5.122132 0.8214141 0.58172643 -3.0309172 -0.5649224 -0.21097037 2.1363757 1.4800786 -2.390604 2.7949836 3.5891714 3.360818 0.5067789 -8.699625 -3.194343 1.0599725 -2.784163 -3.2205043 1.1982266 -0.7477717 2.797461 -2.579025 4.284308 1.6702043 3.973726 -0.9051947 -1.0076498 1.4368565 0.97580683 -0.20078546 7.74176 7.905925 -0.54373485 -4.205207 2.8518817 2.9132276 0.86897784 -3.0317903 0.24113804 -1.4202465 5.895658 -4.6163983 -2.1918583 -1.7012444 5.5171337 1.6548394 2.302319 -2.1933339 8.623099 -0.7763581 2.98994 -7.180283 -0.69614434 -1.2358707 3.41773 2.729987	2-aminoethyl beta-D-glucoside is a beta-D-glucoside that is the 2-aminoethyl glycoside of the monosaccharide beta-D-glucopyranose. It is a beta-D-glucoside and a monosaccharide derivative.
2319	2.0568135 8.335241 0.21848068 -2.1803763 3.0463839 -5.8474145 -9.267049 2.594344 -4.9428883 6.9397025 12.049452 -7.3555675 0.48746723 5.119377 -0.122713506 -1.0403419 2.128344 -1.6167005 -9.7869215 5.5362034 -11.372342 -5.534958 1.9172671 -8.1245365 -5.962259 2.2276707 -0.15537174 4.9086766 -0.1871251 -5.5908446 -4.112426 -1.155819 0.78093153 6.6170835 0.43395206 5.898302 3.3962185 8.658884 -0.31332362 2.983603 -4.8596497 -6.3994246 -1.5066178 -2.9067273 -2.82711 1.8481456 7.237707 -5.4328184 -1.5859861 0.5188822 8.38332 1.4270704 5.8611965 4.097269 1.3440193 -0.7015013 3.2014916 -4.655479 -6.7904234 -1.2254883 2.9948719 -1.4532784 1.851894 2.0791512 3.954621 3.2008383 4.7127576 1.4281983 1.8068169 1.2006174 -1.1018629 -3.446778 -0.39159617 3.33706 -4.3426394 -4.9421616 2.1361043 4.201673 13.526794 -2.4059336 3.0082605 -5.5780234 -2.3329322 0.55662435 4.716051 -4.9071817 1.5767875 3.700754 8.811897 2.3191807 -3.044494 -2.543398 0.66379684 -0.09816045 -1.7043312 3.566666 6.4959936 -3.3211403 0.25253943 4.6216187 0.8439355 -0.19404471 -0.73441267 -0.43837872 -7.7569857 3.348283 2.3609614 -1.0561328 4.390073 4.2973986 -10.892616 0.24159652 -2.8942664 -2.2469685 -0.68095267 -2.4155927 -8.7012615 1.986121 1.1149193 5.567343 9.9745035 -3.4806373 -7.19985 -8.572025 5.8566 -7.562499 9.16638 8.25567 0.20092663 6.062793 4.079385 -9.213673 -10.969887 7.364091 4.6270924 6.40326 2.81263 -8.355274 6.535149 1.5983499 -0.5742204 2.0170898 0.13915043 5.988682 9.724856 -8.909352 -1.8982004 9.968293 -3.950926 2.2719946 2.757535 -6.02869 -6.007793 0.97573745 -1.5884421 -1.5681721 6.192504 4.1430035 1.8392756 -0.30491173 -3.3117528 0.29201514 -7.724844 -0.5644558 1.9636828 -2.492189 9.289571 5.286148 -7.5292153 -3.540173 3.687314 3.9018545 7.8030834 -2.5424037 8.224511 -5.1247067 14.295926 5.180161 -7.4422545 1.3060629 5.926683 2.379006 -5.8730283 -2.7249718 4.5623684 1.9258788 -8.700174 6.605884 2.8851395 2.465444 8.630674 7.2760067 -2.5156157 -4.4225407 -6.1431656 -2.2502508 2.4128654 -0.9281235 -2.9856799 2.7365687 -1.9841285 -4.8645062 3.502831 2.7847369 -0.9943811 -0.7143567 -0.3307047 -2.5078535 3.2302003 6.2647333 -6.531351 7.253503 3.1347244 4.286459 5.790188 -0.66389215 -3.694059 2.078107 -4.434887 -2.221553 2.089833 -4.578578 -6.6403117 -4.0270543 -6.2483373 -3.2015007 9.873787 -5.3097034 4.1025753 -5.757337 3.846633 12.428959 2.447136 -2.474606 2.4031076 4.65728 -3.6323583 3.8908813 3.7556145 1.4655664 3.0248017 -3.0910878 -2.047872 5.370748 1.5222349 -0.9092116 9.93753 2.7393603 -8.407777 4.577241 1.6719854 8.844698 10.934591 -2.232908 -9.812841 -4.467647 5.723924 -7.8748145 1.1415193 -8.463108 3.6017282 -0.6087276 -1.1935999 1.2663922 -3.1863747 -1.1948076 1.4688413 -0.122213885 5.9482284 4.969787 3.7241457 -0.6590776 8.452235 7.766693 15.151347 -4.2583475 4.584633 0.41664404 4.2880197 -3.7522876 -10.752097 -3.4925447 -8.443108 3.957502 7.5545945 0.21439782 2.3043716 -6.175307 0.46674585 2.5412788 8.934339 5.8277125 6.393424 -5.6414843 8.502642 -6.2461147 0.8016222 5.6565046 4.5788755 3.2423804	Benfluralin is a tertiany amino compound that is 2,6-dinitro-4-(trifluoromethyl)aniline in which the hydrogens attached to the aniline nitrogen have been replaced by one ethyl and one butyl group. It is used as a pre-emergence herbicide used for the control of grass and other weeds in a range of food and non-food crops. It has a role as a herbicide and an agrochemical. It is a tertiary amino compound, a C-nitro compound, an organofluorine compound and a substituted aniline.
12816584	3.1736314 5.135401 0.5622519 -3.1681604 -2.734284 -5.24511 -3.1567402 2.482652 -3.034934 7.2101345 5.160612 -4.9856367 0.7857027 4.5398045 -0.41340053 -1.6592622 8.891788 2.8621936 -12.03254 3.231415 -4.3254356 -6.638214 -0.4344969 -10.102863 -6.3773923 4.6218834 2.2961721 12.973263 -3.345606 -4.7020197 0.047463983 -3.4596417 0.26219553 8.439926 9.7890215 4.387219 -1.4571571 9.024764 -2.8096642 4.4165063 -2.1455166 -3.7718525 2.9116561 -2.057597 -7.3508434 -1.2591972 1.0105876 1.1739459 -0.07355131 6.5523667 6.390899 1.2663909 7.195225 3.4705224 3.1736097 0.5607587 1.2016331 -0.81238145 -0.7964997 -4.1876197 1.2300909 -9.066096 -0.0072728693 12.10746 3.0195904 -3.6842773 1.7442888 2.2422829 4.32185 -4.9403834 0.06309226 2.404438 -6.296323 4.019124 1.5122842 -1.0814477 -5.0996485 8.852745 2.8737478 1.4115124 -5.18235 -2.2651854 1.3739686 7.0201373 3.2794871 -1.9209218 1.9118655 0.07578692 10.920652 -6.748461 1.628731 3.872513 5.47005 0.1499881 -1.2523282 1.7547653 1.1878225 1.2441868 3.565127 1.8427489 3.8496833 -0.19619858 -5.0906653 -1.5732278 -2.3679838 5.3860984 -1.6202624 0.80149 2.684386 10.315461 -6.5687056 0.116604164 -7.569638 -4.193332 1.7175708 -1.3273214 -2.4229276 3.8958673 5.113243 6.4604187 8.5857725 2.0920947 -3.4158573 -2.0621188 4.8660803 -14.481531 8.8891535 8.265055 -2.79206 9.572018 8.450915 -4.5447593 -7.103242 4.701767 8.943559 0.18506235 4.515446 5.135684 10.71446 4.9910703 -5.9673114 0.12177949 -0.2249169 5.8203716 9.551627 -11.848832 -5.7445774 9.420515 -7.8130183 2.5719576 1.7770233 -1.6642251 -9.35392 4.065676 -3.8652275 2.1062422 5.0835853 8.362379 13.305628 -4.4761696 -11.32862 3.6178367 -5.3799915 -6.2403173 2.1528568 -0.19954804 9.560872 10.310227 -6.782077 3.0437973 3.0517178 9.890705 0.114531055 2.1873376 -0.6228165 -1.8076353 10.326345 7.4918146 -7.3364105 -3.7855844 2.9458158 -0.19168812 -6.9108763 1.4175413 5.872639 0.4870886 -3.0548756 -0.26478216 3.7794425 5.7242804 2.7805195 9.467678 1.7254212 -1.589383 2.130103 5.5339947 4.3368173 2.5660582 3.764067 3.3861752 -2.3101509 -1.5751755 3.9756145 3.8165581 1.1077732 -2.818867 0.029557731 -2.0666988 1.1536427 0.5589057 0.23645091 1.4090899 3.8273773 -7.373665 2.1294062 1.3297418 -4.026445 -3.1168685 4.504113 -2.1593182 0.49366924 2.5550733 -4.340803 5.3065057 -13.270599 -1.1903222 -5.4744244 1.9968379 -3.4192073 1.9727229 3.9581363 2.086582 -1.153007 -3.5839689 -0.4662411 1.5350268 9.163137 -1.039322 -5.050148 -4.6591544 -1.767954 -1.4633696 0.54650223 -2.19812 2.5306265 2.7476351 1.2465441 -1.1014425 -3.686208 3.1656044 6.627324 2.8357959 -1.7197471 2.6355681 1.592421 -1.621506 7.0255013 -6.636514 -6.6746845 -2.5911317 -0.021837637 -3.9168386 -3.3307967 -3.4752347 2.214929 -0.589599 4.230517 -4.5667715 7.4734874 -1.617945 -3.8016028 -2.289097 1.8865435 3.1319268 3.592692 6.8530097 -3.6784532 -2.799883 4.0898395 -4.467676 -9.63428 0.03317381 -5.8070908 -0.52401876 6.4534945 0.14416465 -1.010309 -3.7514217 8.57143 5.487302 5.832279 0.21687521 10.666668 -1.3058761 1.4599532 -8.868713 4.6382117 1.1945206 4.47756 5.676972	(11S,16R)-misoprostol is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the enantiomer of the pharmacologically active diastereoisomeric component of misoprostol. It is an enantiomer of an (11R,16S)-misoprostol.
3035456	-1.0476372 5.3679037 1.2471958 -2.8274214 -3.8791468 -7.5885253 -2.372748 1.2988302 -1.4187064 1.2931272 2.8065364 -5.0893745 -1.1165268 0.089645915 -0.8518795 -0.12955108 -0.28268147 -1.1324339 -8.37687 3.5171437 -4.2294602 -5.2181 -1.3243915 -4.871728 -2.4608846 1.7284744 2.2894332 3.019733 -1.9807404 -5.2036476 -0.017886996 -3.334071 -0.79209083 3.6715252 3.4209232 4.0827746 -1.469336 3.5151293 -1.4526459 4.2972536 -3.2699988 0.32518727 -1.1797347 -1.233273 -3.0544407 1.4741443 -0.06594506 2.5947647 -2.525994 4.383267 4.261298 1.4129047 1.0928625 1.8782823 3.097093 0.8462902 1.8268906 2.281013 -0.70232576 -1.7320344 -0.15987168 -4.2637415 3.4784784 4.012327 -2.7986512 1.014062 3.6903942 0.89445996 -1.0605628 1.3005085 1.9729656 4.9550605 -3.430323 0.18004683 -2.894629 -1.3096328 -3.5960038 0.7455321 1.067926 3.26402 -3.410198 -3.6486545 -0.13488695 2.1745281 2.5813832 -4.2482476 1.7064012 3.1512077 4.5555425 0.78802824 -0.31189644 -2.8445823 -0.38576427 2.6888525 1.1508764 3.4990768 0.80339736 -0.035489857 -3.221923 -0.23440471 3.3686018 -0.24096079 -3.9150949 -4.264102 0.6420586 -3.0159757 -4.118467 3.9888394 -0.52437174 0.9672458 -0.61204004 -3.4300823 -3.0845165 -0.81721056 2.5922515 -1.5607774 -1.5708058 3.3806798 1.975916 3.0333107 0.9709781 1.5792148 -4.552633 -0.9231411 0.320758 -1.6004589 4.4091525 6.2507825 -2.4944634 0.95924294 2.814235 2.435248 -4.656396 2.7805252 5.5216107 -0.9717262 -1.3547179 -0.6232085 8.344069 0.26776493 -2.6098275 -0.6959252 -0.35827094 3.6874237 6.5076733 -6.880286 -1.3019974 2.5224335 -0.6420803 1.2780612 0.7605369 -0.0347151 -5.8243103 1.1679432 2.3714983 1.5694851 5.2816772 3.1613247 4.466006 -1.4746175 -4.8152223 0.4796693 -0.7417652 -2.6831853 0.8393111 -1.0879247 7.663907 0.5018609 -1.9707948 1.8746642 -0.45219105 4.398335 2.580287 -1.4097985 -2.2639735 0.7998053 7.3094144 6.6252356 -3.0000594 -5.727235 -0.45087093 -2.1189532 -5.918437 2.2169223 1.9238043 0.04044556 -1.1024723 0.15089837 2.8472762 1.8049457 3.2199063 4.185176 1.8642638 -1.444918 0.48562905 2.118053 3.458 1.6583673 -0.16281475 -1.5023144 -1.480189 1.3450855 2.334524 2.572505 2.1891737 -1.0322578 0.0944875 0.47654706 2.8234422 1.6581807 4.101401 -0.4701147 -0.04994434 0.91999876 1.1200163 2.1102324 -3.3722036 -0.22321075 4.407778 -1.6183224 -0.97192585 1.6256787 -0.71109647 3.478115 -5.3602176 -0.115927845 -1.9952631 3.5602913 -3.142517 3.3681672 1.241028 2.5738113 -2.3418708 0.14544018 2.4463449 -2.5309682 1.4193041 -0.23865077 -4.1295257 -2.2922385 -0.18780313 -0.09418468 0.7818835 -0.97296447 4.6793923 -0.8833581 -2.6119902 -0.5771352 -2.1228666 1.3567777 4.4468074 1.8088963 -0.87871134 3.3533256 -0.16446924 -1.4784051 2.0467312 -1.9391716 -0.10656334 1.848453 1.1623077 -3.8676825 -0.056354374 -1.3238838 -0.34487164 1.2501304 2.8335614 0.22451179 3.5571296 -3.8201573 1.3080971 -0.05567217 -2.4088795 0.87425303 5.362833 4.079827 -1.7583189 -2.9204373 -0.4876612 0.39223593 -1.646426 1.1247727 1.3633165 0.44471878 4.839706 -1.3650906 -1.2801701 1.4900503 3.7177622 1.5864551 3.9347308 -1.7491087 4.9072466 -5.3773 -1.3352442 -5.2070374 -1.8570313 0.21155278 4.242004 2.518962	2-dehydro-D-gluconic acid is a ketoaldonic acid that is D-gluconic acid in which the hydroxy group at position 2 has been oxidised to a keto group. It has a role as a bacterial metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2-dehydro-D-gluconate.
5311345	-0.44754422 12.399802 -5.752001 -7.0559006 0.2894196 -13.30605 -13.889816 5.720927 -8.892937 6.3358226 10.013282 -12.319597 0.019635946 11.618862 5.832374 -3.367368 5.1585054 1.6529152 -13.751707 8.818768 -8.900394 -0.72635466 -4.878696 -10.450362 -1.0200529 -0.7092107 -1.7073103 11.856335 -2.7518296 -11.045577 0.5745868 -0.71163785 2.0124404 6.5075564 3.1475506 5.992365 4.330108 5.257138 -0.51238245 0.4102666 -6.8407884 4.520942 7.008959 -4.366258 -6.395929 -2.3659027 11.304604 -6.7728157 -0.41404206 3.4803066 10.641833 -2.4353344 3.6309626 3.0465624 -3.5232086 -1.5660996 -1.5110356 -7.655029 -8.709415 -1.1288261 -3.5770998 -1.0073515 0.636909 6.5335593 -5.541 4.2453523 -3.0087452 -0.11829156 -2.1471746 4.409313 -1.0039927 6.2523756 -5.6378636 0.45844603 -3.363208 -2.2600906 -5.9336524 9.474928 9.832399 12.194975 0.65761197 -5.099486 2.5111148 5.3470864 -0.9879111 -4.7443337 5.306175 -2.1929297 12.505533 -4.8949885 -2.193953 -9.509522 -2.0006475 2.7048173 -0.8761805 4.3968034 -3.6950881 -0.7180366 -9.133242 -1.140251 -4.49132 -8.372026 -8.7876835 -3.1656823 6.175544 1.9041697 -1.2443936 -8.257213 -1.3141235 5.6373053 -5.1581 -7.2670417 -8.511946 -4.5749516 11.45761 -7.8746004 6.100988 6.377914 1.7958579 9.256362 2.7949233 -0.70215356 -8.609506 -0.8135829 12.790678 -13.053425 12.393529 11.124176 1.4287283 2.6978383 10.694053 1.4637074 -15.942524 6.8642254 12.283004 4.633156 -2.0946498 -6.069568 5.1481686 7.1340604 -5.0653644 -0.66301084 1.8619728 6.0406423 15.969753 -10.324814 -2.100009 6.1554003 -9.965983 4.150827 13.7119255 -9.826823 -17.669645 2.7677083 -2.5898628 -2.1902416 6.0508456 1.1360154 3.523769 -12.237238 -4.881678 -2.3069332 -12.017474 -4.6056857 2.6874776 -8.420404 21.45605 8.393805 -3.846144 -3.768286 -2.4323645 -3.6388326 12.65559 1.3885907 6.531177 -7.3346043 6.7215204 3.3140342 -12.88575 -0.7290878 13.040124 -0.2956112 -8.323724 -1.8513896 8.374117 0.10997677 -10.805313 6.563649 -4.659227 1.0095453 14.554081 -2.7657998 0.4987144 -5.6751375 -7.975837 -3.9876902 3.795023 -1.1333 -0.92383885 0.92911446 4.7956433 -13.349733 2.7334244 4.33567 2.7244554 3.0310504 4.926244 -3.5403366 9.159764 7.439504 0.9602137 10.234423 3.6695275 5.587898 8.042682 4.730187 -4.1605926 5.262063 -2.3728552 -4.3832603 5.3055873 -15.126397 -10.064998 -5.7873445 -12.668541 -0.39216208 8.930046 -3.2718537 -1.6836034 -3.7516587 4.030204 13.452837 0.65580916 -2.5895238 -1.0865241 3.418754 -4.4045157 1.303255 1.3561662 -1.4943116 0.75010324 -9.333993 -7.9334617 0.96129215 -4.503832 -5.257337 4.425138 1.6926769 -10.226718 3.3862958 7.379619 11.214136 7.8719864 -1.6644051 -6.3601575 1.8234994 6.7801576 -7.9964056 1.7001839 -9.677704 -2.4272163 -3.2092133 -8.77429 5.151256 -10.274131 -1.3029132 -2.3627832 2.211151 2.80029 8.140329 1.7601209 -2.8636615 1.8520694 12.964217 18.28624 -10.11766 2.9742386 5.394127 -4.1112366 -3.8345044 -13.308151 -10.574954 -6.6612315 9.861054 4.4790373 -4.7641015 6.881502 -2.2990448 7.4478254 -1.5990548 5.136466 0.34739062 11.655889 -6.913365 0.6194171 -10.927605 1.8085955 1.8750743 2.4890718 5.0509973	PD123319 is an imidazopyridine consisting of 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine having 4-(dimethylamino)-3-methylbenzyl, diphenylacetyl and carboxy and groups at positions 1, 5 and 6 respectively It has a role as a vasoconstrictor agent, an endothelin receptor antagonist and an angiotensin receptor antagonist.
90658255	-0.21147317 1.8024231 0.75724524 -3.562505 1.9636241 -4.6281505 -0.5212275 1.9224539 -3.2919095 2.1910083 2.6931872 -5.4037466 0.712387 -0.2425108 0.5379429 -1.4012069 -0.32946286 -0.49608028 -5.21391 2.305143 -4.5386252 -3.241194 -2.097401 -7.3667626 -1.8078458 4.6453733 1.5816374 4.7134094 -3.0369508 -4.4461083 -0.96388793 -2.0483365 0.09090405 5.2918463 3.6822038 3.334405 -4.0002136 5.8864946 0.42947248 5.7042084 -1.2594755 -3.1619687 -0.1764285 1.5730327 -5.4284043 -0.2623008 0.26566398 1.2992259 -0.96978056 4.092755 3.4109666 0.9992613 1.9770637 3.387658 4.272476 -2.2245674 1.7990586 1.5941774 -0.0035174638 -1.6704274 -1.5179093 -5.2676587 2.8294034 6.435821 -1.0408969 0.9476264 0.21780342 1.1235569 -1.0139227 -0.5143132 0.7466979 1.0146091 -3.5849373 1.8711994 -1.8076903 -0.5472107 -2.5156696 0.056757182 -0.14721109 0.934599 -4.9780207 -0.71855694 -1.1756321 4.653969 1.7864337 -2.5145648 -0.7808428 1.998601 3.9181228 -0.5731059 -0.029068857 2.6606493 1.5539665 2.044728 0.04266451 -0.6999707 -0.44775718 -1.2831485 0.3918237 3.0577366 1.5004777 3.203963 -1.7600312 -0.5759176 -2.2181983 0.53058267 -0.9073771 1.8263204 0.5659675 5.2774982 -3.4377449 0.08386715 -4.0459933 -0.18184018 -0.89527434 -2.798525 0.3834192 2.8047721 3.2758949 4.9242086 3.3125355 2.7591953 -2.8199863 -1.1132364 2.0736766 -5.0534925 5.8193564 4.9945307 -1.7355068 1.7954972 5.383618 -0.9573881 -2.8601418 4.1511173 2.3715255 -1.1293195 -0.33562994 0.14555968 7.703051 0.14322537 -2.4086766 -0.26327184 1.436134 4.5072904 6.852845 -5.9402623 -2.2101529 4.6910067 -4.2001777 0.9633484 0.6771333 -0.25093317 -3.077011 2.1204007 -1.717083 0.11057952 2.5908508 3.8525708 6.173915 -1.3744141 -6.493008 1.3489155 -2.5897665 -4.0924373 2.6688762 -1.3902463 4.648273 5.1858068 -2.9014485 1.8366467 -0.2548154 3.502024 -0.03512308 1.051665 -0.3151658 -1.6486989 8.335597 4.630953 -6.94327 -7.5405188 3.0353024 -1.4030368 -2.6635842 1.4451655 4.3789053 2.912344 -2.580434 -1.3211303 3.1042125 4.435252 4.178298 5.105923 -0.12168305 -2.5067122 -1.7195038 1.412998 -0.046310022 1.9523437 3.1321125 -1.2407336 -3.5822206 -1.7551806 1.6060398 2.9215991 -1.2462837 -3.2625356 1.7907546 0.80754435 2.220985 0.95002276 -1.7569079 0.6000879 1.6260445 -2.3307726 2.5970814 1.1878814 -5.2802954 -0.15333867 3.6169124 -1.5863066 -1.4902853 2.8885083 -2.8734362 2.474459 -8.85886 0.7844292 -1.805103 1.0737658 -3.1033418 3.7678285 0.3305382 1.8626907 -4.6164784 -2.0211995 0.5658563 0.8264226 3.85787 0.15785249 -1.0741682 0.8464071 0.95840925 0.038386792 1.7728418 -1.4592125 1.3496668 -0.74412644 2.224456 -2.7851646 -2.9995606 2.5565932 3.812171 0.72067416 -0.6961958 2.3824985 -1.0002117 -1.0684365 4.6636777 -4.8641353 -1.6899855 -0.7933132 1.610875 -3.3280032 -2.4280043 -2.718406 1.7280229 0.81783247 4.0154395 -0.8329881 5.702529 -1.5472143 -1.727684 -1.4902258 2.9714246 3.929735 3.3590198 1.8098891 -1.0253296 -1.661158 1.2334075 -3.3586588 -3.2378933 -1.4318974 -1.1757925 0.8235438 4.8805943 1.377582 0.9790511 0.38148898 3.080183 1.6032897 6.798682 0.23577079 2.809132 -1.5555047 -0.06143628 -3.7063253 1.201738 0.09423019 3.9993002 1.0662462	N-hydroxy-L-tetrahomomethionine is an N-hydroxy-L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxytetrahomomethionine. It is a conjugate acid of a N-hydroxy-L-tetrahomomethioninate.
124202399	7.4378366 12.813697 1.0286059 -7.7533684 -4.053093 -9.383989 -8.521609 4.041302 -10.457277 7.041372 11.790182 -7.6245284 4.716096 5.3486433 2.5471597 -5.980227 5.951812 3.4673307 -16.265625 6.3890743 -5.597667 -7.41544 -2.8119316 -9.390811 -8.468055 4.726211 8.960862 12.701175 -6.361436 -7.81946 -1.3577831 -4.9789414 -5.416401 5.8867426 15.485183 7.9028444 1.2927436 3.9200537 -0.8490536 4.4540415 1.4420742 -5.121075 0.1649782 1.6384325 -7.4857817 4.8523655 -1.2682658 1.0275865 -3.538504 1.1763841 8.183705 6.235941 4.325077 5.4697084 -0.18169078 -2.9293935 -2.2184534 2.1466913 1.9155111 -5.757681 1.5252292 -7.9915304 -0.2952343 7.9654913 1.8484834 0.44454014 4.86338 -0.11997292 4.147149 -9.212032 7.8813386 0.8883201 -7.892252 -0.4975189 -3.604979 2.9424894 -7.573729 6.895518 2.9834387 5.644178 -4.915038 0.76409554 2.2083313 9.9231825 1.6277933 -4.2562647 -4.244014 -1.5965272 9.776954 -3.4230545 3.8293815 1.4190464 5.5516553 -1.8060497 -1.601439 4.8192744 -2.3276222 0.48036554 -3.7641578 1.8749061 5.875434 -1.2278469 -6.8341928 -4.7572556 -3.4588313 5.3659654 -5.2384777 3.9469237 2.926463 4.424194 -6.2275047 -3.278051 -11.56221 -5.3826 -0.32958436 -0.35313705 -8.313397 7.920705 5.641477 10.38373 12.099264 -1.042789 2.9774332 3.3396356 7.6762724 -14.957014 9.48778 11.322359 -5.77886 5.3010817 9.662875 -2.9447255 -4.6991343 1.9460685 8.006868 -8.14852 0.994247 -0.7966985 12.624505 2.0290132 -0.8144938 0.834215 3.4031212 6.925578 8.4474 -14.092392 -3.0409818 5.940686 -4.5824876 -2.282941 -3.0729702 -3.022576 -10.716519 4.1480217 2.1892784 -3.810526 -1.680886 9.119971 11.696844 -1.5191029 -9.769338 9.184849 2.545841 -5.578199 8.483639 -0.16218068 4.4515 8.6119995 -1.870701 4.0643435 -3.9214077 12.240984 -2.0277596 2.3202586 -4.653817 4.1171155 12.114511 4.8334856 -3.925612 -7.108726 3.989076 1.6816498 -11.416223 -1.2134794 5.2899423 3.3794804 -6.614378 -2.4439352 3.6928287 7.04874 4.70935 11.764913 1.9683627 -4.88551 5.3934484 6.9530597 8.389035 1.498721 5.953994 0.99100435 4.1784973 2.589453 0.69539046 -1.2174673 3.28527 -3.3706253 1.6928253 -7.1162486 7.232298 -2.774404 1.2574097 2.9741635 7.0791087 -5.717571 4.3711023 -3.4221592 1.1476249 -7.3270483 4.5414715 -3.32793 -1.4691883 6.7875896 -3.1964085 4.0686426 -13.065798 3.4982486 -7.84287 1.3479435 -3.0356069 7.0263515 3.2704787 2.8316958 2.6131473 -3.6403513 6.057028 -5.766629 3.6630073 -5.818236 -6.5173745 -11.101154 -4.6876864 -1.8363374 2.1254082 -7.5099454 3.234382 7.017878 -6.305711 -0.27978915 -5.1375985 7.4125543 7.826825 3.6633868 1.1693542 3.692746 1.3577561 -7.0123796 9.969079 0.80703557 -8.406568 -4.2667255 6.7702136 -5.7609034 -3.4077477 -4.352037 1.9325557 6.3184185 11.436121 -1.1417376 8.355492 -2.1819181 -2.2124345 -2.3291414 -0.32829702 0.974112 2.0732546 10.241 1.4124244 4.217848 5.6077933 -4.0827866 -8.582245 7.4522195 -4.2510695 5.270878 8.518908 5.0914836 -0.33602995 -0.56995153 8.14118 6.3792677 6.834385 3.2570286 4.2699256 -3.2344675 -1.0067956 -1.5360005 -1.3961607 3.3950477 4.0022426 1.3690693	(18S)-resolvin E1(1-) is an icosanoid anion that is the conjugate base of (18S)-resolvin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, an icosanoid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (18S)-resolvin E1.
91972296	0.33109677 2.0981147 -1.4109278 -10.318799 -3.523098 -3.261291 -2.6892512 4.425164 -4.9818707 6.5433307 4.8853636 -9.621143 3.8899517 3.2529697 1.4780273 -6.706641 1.559979 -0.5903486 -10.456848 -3.7131574 -3.6255395 -4.948134 -4.555725 -10.568169 -4.3276176 0.7668259 2.8232124 15.793971 -5.7564516 -7.044424 -0.2985171 -2.052618 -0.48137715 4.3495526 10.605712 5.4185443 -2.6546853 5.6579094 -2.6146586 2.5503297 4.14391 -5.9524975 -0.41448873 -6.0785675 -10.316049 2.351054 -0.16487473 3.2668667 0.08926011 7.2081246 5.7266726 -1.9827495 6.8389935 7.219542 4.1650043 -4.073633 -0.2059691 -2.1988456 -0.5239003 -6.504746 1.4144856 -9.193258 3.4310904 12.43634 -2.2544281 3.576542 3.5684733 -1.9542015 5.441636 -1.4391378 2.7860072 4.266191 -10.801824 2.0629668 -4.1479573 -0.04788865 -5.155867 5.4344783 3.8992777 -1.2203481 -6.5445037 1.7606654 -2.5284104 5.5084476 2.581866 -1.3081994 2.9287624 -0.9697822 10.942342 -3.1968784 -1.5756308 3.4547625 7.290289 -0.38154548 0.029763892 1.6359979 2.1900399 2.0980165 2.0238736 1.712029 2.7786114 1.2817394 -6.544695 -3.421566 -5.011779 4.7068763 -2.0442703 0.74951094 3.656778 6.037803 -4.9443536 0.80912936 -11.416836 -1.8097345 -2.6928706 -3.8107846 -3.140036 4.5769033 5.0020404 12.745382 9.369252 3.756881 4.1166024 4.4649687 0.22124352 -14.338996 9.360897 10.772048 -2.442919 5.964556 10.022894 -4.2659492 -9.028413 5.121947 6.9273386 -2.800938 -1.211359 3.9262729 18.482544 5.0663004 -8.8231325 0.7177337 -1.0667808 6.869434 6.214562 -21.352142 -3.8206859 4.2418566 -12.143866 2.0486178 -4.4153247 -2.121353 -14.16012 7.718691 2.7583892 -2.884759 5.047261 11.084366 14.855331 -4.309307 -12.427066 3.3821638 -2.8887482 -10.257811 2.751403 -0.48146713 3.3346815 9.400013 -6.1193347 2.9734135 2.7691102 10.895154 -2.380208 3.8877497 -5.991575 -4.8979096 11.295333 9.558232 -10.041767 -11.397801 1.6833644 0.483015 -6.094532 0.8534717 8.683365 4.136687 -3.6977706 2.7025545 1.7872611 6.288582 1.5351926 13.876564 1.068077 -4.03869 1.2642305 0.84819466 5.1163845 3.024883 3.3936536 4.251144 -1.6316438 1.0365169 5.038073 6.746086 -0.949135 -4.09472 2.7325275 -3.0161052 3.1758642 0.86498034 -4.64349 1.30635 -0.9321014 -9.064241 1.5687454 -2.0306826 0.3721388 -0.29813078 7.9799356 -2.813216 -1.7011925 7.1298532 -6.85264 4.495019 -15.2422285 4.733746 -4.5695915 3.6098065 -2.677101 4.742722 1.9578564 2.1380334 -5.4113255 -6.226011 5.1653833 0.35236943 5.84288 -3.920295 -3.6033359 -5.7566605 -3.5679357 3.6200037 1.8614218 -3.4161143 0.6027192 4.199105 -0.7214148 -1.1198134 -4.862197 6.8276343 4.7807293 -0.77608824 0.76286286 2.7700887 1.4656812 -4.01137 5.889471 -5.0913982 -4.0853987 -1.1866499 -0.53587353 -8.511691 -4.3492074 0.77837145 3.4407873 7.168784 4.9060283 1.7059343 5.602395 -2.790842 -3.9819014 -4.834437 2.4106905 2.8913043 3.5244741 7.2047963 0.84786767 1.7055337 4.4387183 -2.0348487 -10.958289 7.680984 -5.119176 -0.7860782 8.714209 -0.4924171 -2.841962 -1.6377363 9.934061 7.596226 8.641617 4.8775945 6.4223013 -1.0568938 -1.570519 -9.427464 2.0961676 3.5772052 2.332909 3.2632463	Archaeal dolichol is any one of a group of polyprenols made up of varying numbers of cis-linked isoprene units, terminating in an alpha-saturated isoprenoid group containing an alcohol functional group. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It is an isoprenoid and a polyprenol.
135886635	-3.0748544 6.414297 -5.1646295 -1.7126225 1.5062177 -5.9430466 -10.604057 2.2072668 -0.56918323 -1.0248779 6.3688436 -7.01787 1.2594148 7.818459 1.8083026 -0.37812698 3.1972358 1.6294887 -16.628174 5.7157054 -4.988967 -3.0328965 0.95888376 -8.148725 -0.8945979 -0.7462134 -2.6126065 7.854371 -1.0485938 -6.3630977 -2.7050033 -3.0935342 7.8264894 8.519738 2.3249621 6.3039923 3.1383128 2.5390687 3.2375934 -2.9138782 -2.5370317 -0.19930504 0.7248076 -7.7104044 -3.6495037 -3.132153 8.252141 -6.1185694 -1.4610134 2.4630601 7.25222 0.677199 5.9265275 5.7687807 -0.43246722 1.0198739 -4.878293 -5.610329 -6.5387883 -0.94400364 -2.3540394 1.9764495 0.49716407 5.099791 -3.190279 2.9482555 0.9428967 4.517659 -2.4795363 4.8210735 2.6825268 6.1605687 -2.0642304 -2.5247653 -5.5508556 -0.19959144 -2.967537 6.3177643 10.205014 10.433851 2.392509 -5.6500454 1.0957847 2.1120083 -3.5089087 -1.4541905 -0.11933658 1.5647414 8.555749 -1.2229533 -2.849724 -8.802699 0.023180906 3.4847956 1.4400549 2.8401484 -1.2522829 -0.6330793 -8.612327 1.8681499 0.8500973 -3.0141134 -7.994404 -2.9337769 3.7894602 0.82980055 1.5650237 -1.723972 -0.39091474 4.095126 -2.2450721 -6.235444 -4.4248104 -5.6784134 6.1798787 -3.4416037 4.8947153 3.1897454 0.09917417 7.0978503 3.6799047 -7.3296366 -6.957944 -3.5952122 7.2074165 -3.1199458 8.08525 3.769658 0.26022467 2.4674373 5.0072055 -2.6756706 -11.421639 5.1127586 10.563172 4.4522915 -1.3895476 -4.197655 4.360014 6.35449 -0.051541615 -1.8299761 1.4234644 3.0597007 8.7401085 -8.395066 -5.7021585 5.3399973 -8.796324 0.121795 7.31608 -3.089496 -12.084262 1.3113663 1.5348473 -0.11228344 7.841324 -0.113611296 -3.3661559 -6.9219003 0.3777339 -1.5206046 -6.934343 -1.4488294 4.400101 -8.298044 15.26493 6.116679 -3.9422076 -3.1617036 -3.872793 -2.3007505 9.473641 -5.5651326 6.369373 -5.7261376 5.4760227 -4.0568004 -4.4729137 1.2380662 6.7299743 -0.43154004 -3.3775673 -3.5072007 7.1934876 -0.5689589 -10.354062 4.3794193 -1.3010966 -1.8061794 13.954082 0.3298923 -3.1011462 -3.651803 -6.3758116 -2.5710585 3.2946494 -4.0479417 -1.5686728 -3.8675382 4.342389 -10.0235195 4.182232 2.1315672 0.74845546 1.7400885 -1.0085084 -3.621479 7.753825 0.96675885 -4.1393023 11.70683 5.0524187 3.4385233 10.16902 3.0134811 -3.9632177 3.6936715 -2.036102 -0.48466074 5.3995852 -12.764221 -7.5317492 -4.481174 -7.312462 1.049365 5.9497266 -9.918678 3.9373555 -3.8723857 2.7382853 11.1320915 2.1922588 -1.5077645 -3.7413611 1.6786954 0.39988458 1.8153414 -0.006675845 2.3536668 2.8765466 -9.671265 -2.8808486 3.428217 -3.7575169 -2.8980265 7.6144547 1.0410101 -6.4115996 1.5041224 3.5635285 5.1696696 6.667187 -0.8646388 -6.178314 -0.9969549 4.902604 -4.236945 3.0633793 -8.582655 -1.7029841 -1.5870665 -7.4031606 4.8625956 -8.410148 -1.9488417 -0.86712104 1.3281786 1.8317046 3.003953 3.7527273 -2.762386 1.7103416 11.834601 12.742864 -7.082764 4.191357 8.433364 -2.3715985 -2.1078806 -9.671042 -9.083716 -5.6408086 6.1471224 1.7406615 -0.1175358 3.2285194 -2.8500893 3.4223123 -2.6307828 2.0633054 3.788466 5.731133 -6.0775394 4.439232 -2.3063567 1.6255394 4.688077 1.6622034 3.476754	Ciliobrevin D is a member of the class of quinazolines that functions as a ATPase motor cytoplasmic dynein inhibitor. It has a role as an ATPase motor cytoplasmic dynein inhibitor. It is an enone, a dichlorobenzene, a nitrile and a member of quinazolines.
1781	2.2998106 2.420611 -0.24657953 -0.4700057 -0.8552166 0.2743639 -6.8828955 1.6543443 -4.003767 6.414498 2.2384799 -4.5576653 5.67774 -3.4243588 -2.8732533 -7.233217 2.9108548 5.3467865 -11.590759 1.3445885 1.2827389 2.2115235 -1.8044679 -10.52796 -2.8555212 5.6424794 -2.3802977 7.867415 -6.7636085 -10.758474 -1.510887 -2.5642953 -2.6157062 8.065369 6.5515504 1.3755481 -4.514427 12.206336 1.6590292 2.4744174 -2.2022915 -7.2740803 1.1235833 -2.382661 -10.491904 -1.0761955 -0.92143774 1.3275913 -2.6041179 0.52407473 6.7964516 3.5364373 4.9499063 8.036373 -0.7640865 -4.319912 3.248267 -2.0925725 1.251147 -4.6547422 -3.1396427 -9.733709 -0.5599874 13.024831 4.9613705 1.1290383 0.8369193 -3.525502 1.9480474 0.8764297 3.305181 0.96736515 -4.927339 3.2963653 -5.3575926 1.1768112 -0.7769954 4.3092504 3.0666544 5.4049234 -1.4329407 -0.10513613 -0.38089967 14.406082 -2.3749957 -1.5954181 2.7032826 3.0519602 10.19222 -5.1434965 0.96912444 0.74761754 1.7061086 -1.7635406 0.021514505 0.17474705 1.457559 -4.288676 3.6831055 7.509308 4.819138 4.6577306 -2.7800517 1.0354161 -9.549442 5.987455 3.4376154 0.73675746 -1.4006448 9.685807 -3.6678066 4.3891277 -7.3538604 -6.535783 -0.74381244 4.031144 -2.7806017 4.1356287 2.8633258 8.045554 8.767361 -1.3764428 -2.1484172 -0.889271 3.9626677 -9.136025 7.1128125 7.133966 1.9832807 6.144868 8.725641 -10.127466 -1.720136 0.56055987 4.990349 -3.0035758 2.5621443 2.329386 9.757886 0.0998881 -4.31676 2.5607033 6.3032446 1.940336 7.388652 -8.8313 -9.623344 9.19017 -6.2392607 0.74922645 1.8083429 -4.922058 -2.9851017 2.8307688 -1.8672827 3.242465 0.08740845 10.7373705 8.6595745 3.4717467 -6.3687797 2.1240928 -3.0323503 -2.5704749 4.323383 -1.9602845 5.2755003 7.9063215 -1.674826 4.5072045 0.62414026 6.4267087 0.5750081 -2.196954 1.2895626 -1.1257521 12.72459 0.38344646 -10.985612 -8.513179 0.67187154 2.1288 -1.0841402 -0.10519767 5.6070147 6.388164 -5.9345317 2.2409475 4.4617133 6.706219 7.479959 9.956148 -4.9127955 -1.4878653 0.3610688 1.4737755 1.9786232 7.390898 9.069462 -1.1944076 -2.9688103 -1.2060094 2.984396 1.3116645 1.9546663 -5.9488134 -0.82346624 -2.317163 0.6216762 -1.8082165 -3.886736 5.3387504 6.1039004 -7.2489696 6.105508 0.6509119 -5.889491 1.266106 9.337757 -0.04890514 -0.8379761 3.7483103 -2.9461074 3.0285165 -13.625955 3.5815246 -4.420312 -1.1162722 -4.261161 6.382352 0.74362576 4.571573 -3.8950021 -3.6882887 0.13125348 2.6336005 9.196172 0.92809534 -5.991939 -1.3290316 2.2967954 -5.273595 2.6111467 -1.7535803 -0.9027829 0.28854793 5.3707604 -4.25113 -5.8411217 4.416791 4.2795105 -0.8921649 2.6772125 2.5374544 2.6340365 -2.681178 7.889679 -5.749953 -5.054514 -7.154328 2.6515174 -3.08991 -2.738437 -6.1547947 5.1337695 -2.187729 4.5877895 -4.4622283 6.707621 -5.032457 -4.0057797 -2.09318 3.2043428 10.10396 4.715988 5.8244367 -3.319007 3.964863 4.0721498 -6.180066 -5.782061 -4.5440516 -4.3075457 -3.065922 6.909699 4.961425 -0.25661105 -3.0061538 5.4199843 4.5745773 7.8539095 5.019757 8.2706585 -1.0433351 5.0290008 -6.4700193 3.6347976 3.0894403 5.7929883 5.406214	5,8,11-icosatriynoic acid is a C20 polyunsaturated fatty acid having three triple bonds in the 5-, 8- and 11-positions. It has a role as an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor. It is a polyunsaturated fatty acid, an icosanoid, a long-chain fatty acid and an acetylenic fatty acid.
49792011	2.1567304 1.7106012 -0.9843722 -2.4985535 -3.4110622 -1.155302 -0.8862214 -0.69439805 0.8121259 4.682218 2.427312 -0.95484394 -0.79191506 5.131456 1.0209063 0.7187096 5.9866223 -1.856132 -3.879988 2.8022902 -1.8623272 -5.295845 -5.3573523 -0.9861973 -3.745099 0.048048005 0.95725036 7.678916 0.1743514 -2.5118465 0.42398927 0.6486594 -2.3112578 1.8679601 5.557193 -0.35016567 -1.2047637 4.0503626 -1.7221663 -0.53484017 -2.1873655 2.4040565 5.1513147 -0.80432665 0.013916284 -1.5964967 0.18628746 -1.3341334 -0.7168858 2.7764332 3.58363 -2.8735723 2.7491815 -0.39601123 2.7845507 3.6585782 -0.5824422 4.185113 -1.0888174 0.038575903 2.8789039 -1.9782962 -1.1912581 6.750214 -1.778707 -0.29935908 0.92042285 0.66055083 2.2085252 -1.5195556 -1.2761879 2.2546246 -4.675812 0.08629216 1.4079714 -2.229273 -3.5991151 3.811959 1.9469193 2.3921075 -4.252615 -0.49866349 -0.054482386 3.7333255 2.2058883 -3.458878 2.2356987 -2.5275466 5.5897193 -1.4219865 0.5792614 0.85271513 -0.6781798 2.2519786 -2.1604223 1.5972167 0.17048167 -0.30353203 -0.50417334 -1.7709101 3.2461815 -4.6078196 -4.311528 -0.61981547 1.9302518 2.1950884 -4.457104 -4.13314 -1.7694578 5.265568 -3.2113779 0.5635216 0.43303722 0.5894051 2.4029891 -3.276495 0.10671347 -0.18964493 2.7524374 3.0331469 0.64554286 1.7914554 -0.09249976 -0.6576762 2.9811635 -6.755484 4.459814 1.3955581 -2.3586538 4.1476717 1.7798 0.3145403 -6.9419103 3.3682692 5.192826 0.9457744 1.3144447 2.151929 6.0857835 4.056074 -3.7806315 -0.397445 -0.92598087 2.4643762 1.1148185 -4.7184157 -2.393206 3.097173 -3.6089761 0.816318 -2.9513724 0.5748825 -3.155941 2.1794064 3.1542482 -1.0824764 2.0895348 3.86699 4.030917 -2.2041311 -4.0678005 1.0881042 -2.1640818 -2.0812907 -4.6833415 -0.71750724 4.201893 2.6989322 -3.8269942 -0.33474067 0.18227267 2.8111026 0.26412502 1.3502253 -2.0271304 -1.8666731 1.4323606 4.27492 -0.44781917 0.50802124 -0.2795331 2.0842075 -2.6764503 -0.258306 2.0285735 -0.8829408 -4.635783 1.0411935 1.5606358 1.0266228 3.7328598 3.680671 2.305283 -2.3615165 1.8163006 0.28790903 3.4752147 0.32158765 1.9779162 2.3367054 0.48213923 0.6960573 2.2592192 3.6415102 1.2407533 1.0932524 1.7317646 -0.04025079 0.9217806 3.0106292 0.3548482 0.034515828 -2.1779969 -3.3362758 1.0360608 1.178028 -0.087752216 -2.0748396 0.7222892 0.91355425 1.6574205 0.7949424 -0.91397464 1.5178242 -2.1819777 -1.6142039 -1.9105732 2.371032 -0.67093074 3.0192668 -0.144687 0.13386637 2.1835842 -3.261878 1.564074 1.7089198 1.1002086 -0.68566227 -2.3782845 -4.7073507 -0.75778586 1.3459712 -1.0676844 -0.33824313 -2.8629117 -0.88052833 -0.61480117 1.6468085 -1.2683722 -2.5680323 1.4072144 0.7904545 -0.8148252 1.5902445 0.9622255 2.6765988 2.8500307 -2.306039 0.9270306 1.0823151 -3.8121512 -0.22435541 -2.8320425 -2.4247804 -3.0210485 -0.6927486 1.2783478 -0.26099938 2.9271028 -1.2533216 -2.452748 -0.78133786 -1.0905337 2.526242 2.5189385 -2.4844928 -1.7073905 -0.529029 -1.3623961 -2.6986444 -6.1914945 -1.3085115 -1.7407657 0.9895833 -0.66699934 -4.040726 -4.271834 -1.150119 4.4958363 1.7488315 1.7692173 -2.2629294 6.1132894 1.0294627 -2.361315 -6.079745 0.7748593 -0.65483576 0.97688884 3.5327659	(5R)-5-isopropenyl-1,2-dimethylcyclohexane 1-hydroperoxide is a peroxol (hydroperoxide) obtained from (-)-carvone via sequential methylenation and hydroperoxidation. It has a role as an allergen and a hapten. It derives from a (-)-carvone.
241572	7.914671 5.1590314 -1.4958572 -5.366609 -5.367217 -6.6837173 -5.137932 -1.0307243 -0.78573686 8.698847 7.884448 -10.785543 -1.4850502 10.475522 0.2659968 0.53190535 8.370019 -4.165162 -9.690027 6.584497 -10.786834 -8.037089 -8.912885 -3.6777039 -11.735553 3.4006608 2.1845164 18.860538 -1.5190191 -6.8340397 2.6567507 1.9114788 -4.36882 8.234572 14.63536 0.11887278 -3.2922852 4.851494 -6.6797767 1.8095278 -5.6518145 -0.46945533 9.711841 -1.1370668 -3.8486893 -3.5376952 3.822428 -0.677352 -1.1760454 8.249788 6.302138 -3.3959146 5.1318326 -1.1514045 3.0856724 5.718974 3.0105064 7.1518044 -2.1120064 -1.6335506 4.887755 -11.111604 -0.44175434 14.901482 -3.5602462 -1.7209151 4.211895 5.1245637 3.1297016 -5.249578 -7.561669 4.5837774 -7.7462134 -1.0737067 3.767587 -6.0889554 -3.457934 11.024919 3.8980162 5.256536 -4.830293 0.54012537 -1.8362187 10.587643 3.986324 -9.823084 6.9294333 -4.950716 16.58157 -5.7868447 5.1129203 -2.5657232 -3.8630004 1.5894183 -3.3426898 8.07549 -2.9328537 2.9760916 -4.35707 -0.49767023 1.9823486 -8.146943 -9.425783 1.0652659 5.6385813 5.0121856 -10.34443 -6.2451982 -8.113264 10.516284 -10.015452 0.48945963 3.839973 -0.2264233 6.876167 -6.920947 -0.4276155 2.1383386 7.2603426 9.957896 4.863022 4.715732 -4.9526043 -0.96271247 6.9626646 -12.964158 12.150555 7.110774 -5.7011523 7.1893806 7.861207 0.3898684 -11.631272 2.8049543 7.341322 0.6274918 6.3213344 5.423602 10.871251 5.248563 -8.856021 1.260704 0.29553127 5.616645 0.49987984 -7.1464243 -6.659735 6.3688707 -5.535372 0.74037164 -5.686966 -2.588949 -8.450772 4.4347186 5.8513885 -4.576114 5.4869447 5.811823 7.789812 -3.5989797 -8.172714 1.5917383 -7.2816873 -7.2478976 -12.508476 -2.6826532 9.796956 3.2978368 -5.022711 -2.6536956 -3.194421 6.922904 0.2345613 2.9215324 -5.2544293 -4.7694407 1.5723077 11.951343 -6.1841755 -3.1514187 -1.7953082 7.652783 -6.4723744 1.5162553 7.638034 1.3582892 -0.3225251 -0.5587645 4.750551 7.0083365 7.731448 9.989323 4.342329 -9.0995035 3.9621603 1.7898108 6.5704775 2.100787 3.5568206 4.5003233 5.44187 3.1634302 7.3779507 8.3272915 5.2641907 5.2719026 3.4438438 -0.23954958 2.3674288 6.401233 0.3518164 -4.102741 -6.698834 -6.1000977 0.6327572 4.7204814 1.468492 -4.6186247 -1.3209828 0.015823476 4.214543 -7.3705096 -4.6135697 0.5070604 -2.0242305 -6.6240077 -6.315469 1.3823006 -2.800968 9.527309 -0.57009536 -1.2068622 3.488059 -1.3043145 5.323749 3.401327 5.6411963 0.98713005 -0.2246073 -8.133282 -8.147067 -0.43162137 -1.1612992 1.8150343 -4.978192 0.9273513 -2.5243611 4.0887184 -4.565456 -5.825803 4.24398 0.68624485 -1.6758806 4.7925286 -0.528147 7.968585 6.0333376 -3.5607395 -0.46040827 4.10879 -5.844258 2.69885 -5.6926875 0.8014176 -3.2790728 -1.6135744 2.4089692 -3.2500153 7.577305 -0.970732 -2.4431956 -5.220314 -5.305798 4.2159386 10.890269 -1.589551 -0.6457453 -2.5644598 -0.963737 -8.518855 -9.901702 -3.2414906 0.9701884 2.6994307 2.6478636 -7.391138 -13.344682 -2.8766432 11.105592 4.0833073 4.080454 -0.35164398 13.805758 -3.8447547 -5.326067 -14.755041 -0.2687116 -2.7945554 0.5782042 5.7031674	Stigmastanol is a 3-hydroxy steroid that is 5alpha-stigmastane which is substituted at the 3beta position by a hydroxy group. It has a role as an anticholesteremic drug and a plant metabolite. It is a 3-hydroxy steroid and a member of phytosterols. It derives from a hydride of a 5alpha-stigmastane.
21775039	2.5033216 5.3932314 -2.867753 -0.9916868 -2.9361439 -2.4460936 -5.8630095 1.0693909 -0.9560224 5.1553426 3.4826205 -2.7792962 1.2223344 8.008317 2.8802493 -0.5445957 5.53826 1.4445965 -5.527912 2.3487856 -1.9705144 -3.6679554 -3.1926887 -1.9953573 -1.9646528 -1.075501 0.110685095 5.9993057 -1.2567393 -2.3332982 0.4699869 -0.5674236 0.32026732 2.7460337 4.936564 0.6645799 0.25913557 1.7807605 -1.4944035 -1.379651 -0.7635584 -0.34261483 4.226502 -2.207308 0.1913296 -2.4218764 1.9249988 -2.455854 -1.429266 1.7566164 5.0871634 -1.2092829 3.3465395 2.0860114 -1.2155808 1.9658083 -2.9059227 -0.32127383 -0.085074745 -0.4413177 1.6531055 -1.8700223 -4.0980163 3.509952 0.262398 -0.19785258 1.2600105 2.19496 0.055666417 -0.59360886 1.7918434 0.5113075 -1.4898024 -0.38723612 0.8891391 -3.0278957 -3.2618442 6.618899 4.692716 4.01416 -0.5554406 -1.8079777 1.4813615 2.972117 0.4553895 -1.6762367 -0.2885484 -3.1817853 6.4075217 -4.234694 0.52254176 -0.43770504 0.51531947 0.11880581 -2.239887 1.1804496 -0.2463316 -0.6533291 -2.8512352 -0.31813616 0.8516401 -4.4498835 -5.2857347 -0.54356617 3.6710846 1.5369457 -0.068145484 -2.2501407 0.12650017 0.55729717 -2.6983218 -0.7501762 -2.4376857 -1.6123809 3.3931894 -1.356269 -1.7975518 -1.5489696 3.2721374 4.1943884 2.444017 -0.7242483 -2.283507 -1.0966754 4.8102345 -6.1221724 4.4687877 1.6106639 -1.9405407 2.9002044 2.3717623 -1.3516692 -4.8858714 -0.5043019 6.4453216 1.4461219 1.9464644 -0.14901534 2.2976122 4.9653497 -1.0886945 -0.37162757 0.5082938 2.9633005 3.8976007 -2.3028786 -2.8957968 2.6399562 -3.8884661 -0.6437711 1.8580045 -3.1199915 -7.054271 2.2794755 -0.14022706 -1.6236154 1.6637176 3.178592 1.3805734 -3.0225472 -0.7232148 2.5760918 -1.2745062 -1.9716659 2.0451646 -0.30981642 4.7298274 2.3439329 -1.7258244 -2.127878 -1.1236969 2.3336728 1.697624 -1.9214815 -0.16437396 -0.2652595 1.5784388 0.001752764 -0.2662521 3.9351444 0.5721208 0.7579373 -4.716964 -3.5593438 2.1368933 -2.2651913 -4.8215775 1.593775 0.17172614 -0.2945595 3.4914787 2.4525127 1.2126617 -0.034635916 -1.7145625 1.1785858 4.4294004 -0.99152267 1.7191676 1.7374136 0.57195175 -4.7761493 0.98428285 2.6536784 0.39650428 0.7977519 0.8691151 -4.700372 2.5851314 0.422224 0.075487055 3.9943714 1.5497279 -1.6116877 1.6004685 -0.69654715 0.97023565 -1.4722532 -0.02601865 -2.1349547 1.8195522 -2.8029199 -0.8539683 0.6668422 -3.8300197 -1.4243122 0.7850815 -2.446226 0.9655478 -1.5862238 2.1894896 2.4823694 5.3516383 -2.5670142 0.65337 -0.4402334 0.32468465 -0.49617398 -0.6190519 -4.929556 -2.0380886 -4.8261924 -3.3305578 -0.50199693 -1.0041971 -0.53986824 1.3094301 -0.03538792 -1.9771236 -0.89483607 2.413617 3.559299 0.32228684 0.96042526 1.6902605 0.54861474 4.412739 -3.670334 -1.0328529 -2.7586317 -1.3649473 -2.088452 -4.4009304 -1.1758692 -4.881547 -0.6133468 2.6339355 0.03246681 1.0117208 2.5614889 -0.17449176 -1.0289185 -1.1953465 4.605598 2.016573 -0.05832973 2.890303 3.760736 0.51641417 -2.5566652 -7.0212097 -1.8620611 -2.9706898 3.6177237 2.8486183 -3.112668 -2.9903393 -0.8170858 4.0477347 2.6315892 -1.2796916 0.77031744 5.6553626 1.3794115 1.3865995 -3.2768404 3.9470186 -1.3467634 -1.1583548 3.578938	5-hydroxy-7-prop-2-en-(E)-ylidene-7,7a-dihydro- 2H-cyclopenta[b]pyran-6-one is an organic heterobicyclic compound that is 7,7a-dihydrocyclopenta[b]pyran-6(2H)-one substituted by a hydroxy group at position 5 and a prop-2-en-1-ylidene group at position 7 (the E isomer). Isolated from the sponge Ulosa and ascidian Diplosoma virens, it exhibits antimicrobial activity and toxicity against HCT116 cells (human colorectal cancer cells) by triggering apoptotic cell death. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heterobicyclic compound, an enol, an enone and a cyclic ether.
16061227	12.232672 9.739504 3.091298 -14.986563 -11.142171 -13.07994 -16.094305 2.2161524 -14.5533905 18.340696 28.583208 -9.734008 19.08116 7.4439197 11.380285 -15.2252 14.695107 -0.68331575 -23.944668 0.9706304 3.07305 -10.852126 -6.442881 -16.258146 -15.691204 -1.7400783 17.869724 32.188965 -7.21735 -16.802105 -4.8779716 2.0482836 -4.8279886 4.059661 26.838284 10.756113 7.048033 -0.034888335 8.778681 2.3679097 12.403301 -1.5552285 0.19474518 -8.265648 -2.1483846 10.866705 -2.8786895 -2.8388445 -1.250318 -4.4805217 15.784131 2.3405273 2.4009573 9.627507 1.992239 -1.8538945 -9.019106 2.060483 3.7646265 -11.02863 11.631508 -2.3237848 -1.6934654 15.177439 -6.2437444 8.016373 6.9249825 -0.4870709 13.1658125 -13.720329 18.088902 1.5075738 -24.838688 -0.79389316 -8.992982 -1.9691631 -20.485209 11.154665 9.855481 6.4892035 -9.1796 2.2423618 -2.8757038 19.555815 2.2464476 -2.946417 -11.442933 -10.621913 11.120347 -2.7387507 1.3536929 2.1037734 14.745525 5.6088543 -3.2657282 -0.21769662 3.3056438 -2.6514769 -3.661078 -1.3576813 11.024042 -6.3636584 -9.509041 -3.4944937 -5.581849 11.300388 -4.3150516 -1.713155 9.040998 5.2046742 -3.4635 4.1678023 -23.896255 -15.049945 -1.7720927 -8.8994255 -11.80704 17.07466 9.731805 20.60393 16.447302 -4.5692234 25.498224 4.2465167 10.283835 -26.176453 14.902537 13.038865 -5.152228 13.437483 4.250599 -4.168345 -18.84415 10.741251 11.554828 -8.333668 -3.899275 -2.2320611 29.084257 17.76493 -3.6629314 0.11992779 2.7992945 10.98188 12.074048 -39.727997 -10.512728 8.606995 -11.833227 -7.0360856 -14.044654 -1.2788854 -18.62325 12.625544 14.657427 -11.577735 -6.5177965 15.897625 24.117968 -9.516446 -18.39061 14.594901 4.8085055 -12.519463 9.80285 4.2016873 1.5187647 23.205597 -12.2533865 0.74895 0.48428458 26.464186 -4.3491955 13.034256 -10.884759 1.2898158 18.99712 12.100711 -4.849404 -5.537221 5.019832 -1.6839869 -18.948252 -4.659767 3.2035377 3.2874172 -19.046618 1.6256144 -5.023737 -0.3825007 7.495982 17.42193 11.066473 -7.476625 15.027614 12.738596 22.201576 -7.151563 12.694761 10.684572 9.488908 6.272821 0.38940513 4.304075 -5.8560486 -7.1298394 7.59353 -13.218143 11.296197 -7.6414647 -6.1125016 9.123549 11.083474 -9.356185 11.047689 -5.032281 7.412567 -9.684586 6.3697877 1.1009579 2.2194922 17.828547 -12.592173 3.3580992 -13.057323 14.709086 -6.312682 3.7430067 2.5525587 11.682 1.8937798 8.930067 0.69437724 -10.118092 3.1672134 -7.5208616 -5.6509495 -14.768841 -12.734936 -20.48892 -6.9874716 5.4313626 1.4190598 -9.310909 -4.8193913 14.870186 -7.50687 2.894939 -9.210716 13.597341 4.311953 4.458344 1.7836758 2.188425 1.5415248 -9.3709545 9.98012 0.909708 -7.00182 -8.126472 0.4744678 -13.017593 -11.691285 -2.943454 -6.434784 15.715746 16.396063 7.3557267 10.383995 -4.172204 -8.800648 -9.323917 4.147543 8.323945 -10.009281 10.198054 -1.0533568 15.154295 7.583435 -0.81529135 -22.578953 25.987862 -9.169516 -0.36893994 4.035923 4.538482 -1.013416 2.163215 11.885172 15.322618 11.681725 8.3651705 0.34926194 3.7562025 -5.8845277 -5.556765 -2.1192622 8.319699 7.504658 4.3013124	All-trans-3,4-didehydrolycopene is an acyclic carotene having the structure of lycopene with two hydrogen atoms abstracted from the C(3)-C(4) bond to form an extra trans double bond.
115250	7.1755857 5.443408 -1.5751612 -1.9106193 -5.814452 -1.8783398 -5.216127 -3.0788374 2.7872968 11.014027 11.4099865 -8.984975 -4.203968 16.369478 3.5056937 0.8896569 19.5174 -4.173055 -10.806662 5.4481244 -5.3136544 -13.801196 -9.920658 2.6125364 -11.253738 3.7603364 -1.8481151 19.167679 1.2846978 -7.887798 3.5846076 3.8846576 -3.8782396 7.043717 14.556007 -2.8840015 -1.8390712 6.0076647 -7.124528 -1.2572078 -8.545258 4.544714 18.144163 -5.6075983 -2.8073995 -4.1538258 1.196573 -1.927042 -1.6609213 5.14513 6.633416 -7.730686 5.4226813 -0.7566037 2.549346 13.597025 -1.0231493 11.777206 -1.918117 -0.1825094 9.483583 -8.778385 -3.8086483 17.539974 -4.0143166 -4.845296 4.1286526 5.7201614 3.966434 -6.120906 -9.53898 0.85000604 -9.7162 -2.9146366 7.9992795 -6.0268054 0.95270556 13.429011 5.3314223 5.5836744 -4.4545455 -1.0911741 -1.5950825 10.937335 3.2140615 -7.2619886 5.4216285 -7.8548527 14.85402 -4.3944497 6.1150393 -1.5788306 -6.6369596 2.832105 -2.3966904 7.3840904 -1.7821295 5.530874 -5.931281 -4.011707 3.463981 -14.701219 -7.9358244 3.44426 7.992088 8.781222 -9.032542 -12.071056 -6.210623 11.825105 -10.664049 7.0065002 5.680461 -1.7924142 9.396679 -8.890135 -0.36677417 -4.203547 7.5612044 10.442232 2.6162312 6.652945 -4.4630427 -3.2077775 12.280905 -14.586808 11.80473 1.4362458 -4.781618 11.093624 0.90556467 1.0958425 -13.42856 2.9872456 11.05878 5.856654 5.7144313 4.567382 12.431134 9.116006 -9.073191 -0.8532295 2.0858896 6.200446 -0.3094771 -6.61591 -9.106743 6.890904 -7.045042 -1.2808064 -8.674021 -2.5619478 -9.01355 5.261787 7.968197 -3.6634064 5.4785995 5.957216 9.970442 -6.752211 -4.7937117 3.8094492 -7.773219 -4.8226643 -17.617016 1.2126766 11.811438 2.703012 -6.702234 -5.2308636 0.8060891 7.7243977 -0.8495783 1.6799302 -4.807674 -5.989857 -3.7811668 9.02807 -2.2842095 3.9858084 -6.0476284 6.839918 -8.433947 -0.502339 8.135447 -1.2497307 -7.827856 2.307434 4.1404305 2.508182 10.728978 6.3303227 5.7219176 -9.480421 6.2164817 0.99518025 9.923333 -2.4373572 3.0100002 5.329589 5.4550524 3.820043 7.361095 11.316994 5.0542397 4.9650674 7.2038226 -0.82193947 2.7303174 7.0274796 0.7256226 -1.1650473 -8.5062 -10.896834 3.7803395 2.120637 1.58851 -4.2720523 1.2177664 4.2042146 8.240888 -6.743929 -5.669031 -0.9556531 0.79617596 -12.0466 -4.6765957 1.7151206 1.1118616 9.30239 -1.979136 -0.71358705 5.992823 -4.7670054 1.8122846 5.1399446 5.263717 -0.6001309 -3.5330436 -13.544818 -7.2297974 0.34321934 -7.4043746 2.9339194 -9.298089 -3.1319666 -1.1929541 8.704394 -3.9403863 -7.7611656 1.8761085 2.359032 -4.20824 3.142058 1.1209815 12.74557 7.6400943 -5.341906 2.7724864 0.6150366 -11.758947 4.337201 -7.996412 -1.2767555 -7.4155617 -6.9389095 2.7574136 -2.1453185 7.1750503 -3.6766357 -1.2240591 -2.7084231 -5.0568643 11.584778 8.205054 -2.9940383 -3.9563806 2.5225737 -4.1741824 -9.589903 -15.837864 -5.4952335 -0.7323366 1.1334175 -2.973778 -8.21614 -17.081917 -0.64490473 12.93044 5.5311913 4.0798106 -3.3834674 17.145123 5.815485 -6.568684 -16.053581 1.8119985 -4.6992583 1.4254445 8.828441	Taraxasterol is a pentacyclic triterpenoid that is taraxastane with a beta-hydroxy group at position 3. It has a role as a metabolite and an anti-inflammatory agent. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of a taraxastane.
24778764	6.7386985 11.360594 4.8655143 -11.850703 5.354809 -10.293108 -6.1847544 9.524973 -9.014547 8.637055 15.474765 -12.824757 5.3006196 0.33473665 -0.7741491 -9.286308 0.2721567 11.166506 -21.850218 0.9427433 -7.837389 -7.9823117 -0.43031037 -19.664705 -9.480097 12.55846 -0.2493582 20.311008 -11.364431 -13.796134 0.27594852 -10.15947 -4.3384414 10.106718 17.549047 12.127041 -6.342206 26.410534 -2.5523665 11.183144 -4.264062 -14.142169 -4.162575 -7.593691 -20.368881 3.1059947 0.2916838 3.866564 -2.0442693 7.3303604 16.522276 4.7285256 13.741594 7.7279015 11.165451 -14.604432 1.1388297 -2.52368 -2.4796884 -8.749508 -1.1724999 -19.24895 2.9246492 22.87527 8.444513 3.4877498 1.7573429 -4.3119955 11.183395 -7.3184586 0.8220997 -0.042183995 -11.517026 10.608377 -2.7884998 4.1766996 -8.950387 12.463419 5.1062007 6.1688504 -10.791616 -1.5613152 0.3224932 12.5936775 2.2179184 -0.53347 7.8004403 7.108663 23.704718 -11.738075 1.9005809 9.67454 14.143837 -3.7907684 -3.5216231 -0.15591815 7.8173704 -0.70912915 11.623569 11.655104 10.594437 7.9607897 -8.3124485 -1.6115677 -19.612823 7.7479405 2.8661895 -3.9745958 8.924515 19.607159 -11.371853 5.573025 -19.790407 -3.8681664 4.7284036 6.3974495 -6.48637 7.3593707 11.505872 15.708994 24.45057 3.3431664 -9.673963 0.22162358 9.852422 -36.611244 19.164139 25.338245 0.5975609 17.936426 20.804775 -13.577126 -9.553896 8.655132 15.27729 -2.501769 8.681952 4.9026575 26.669374 4.265677 -11.585401 2.5345135 0.45220545 8.236742 22.54348 -29.31589 -5.465603 22.467352 -18.047361 1.4214623 5.6417665 0.30860758 -19.225298 4.050139 -8.583609 8.316069 8.644606 21.18143 30.585392 -4.1227903 -20.371727 8.758473 -11.704808 -13.923629 16.612787 -1.0776256 10.268662 19.643574 -11.088485 14.64642 12.245294 19.48193 -1.1400574 4.370083 -4.152605 -1.1527176 29.8575 8.935912 -18.362576 -20.976738 2.47597 4.442533 -9.869869 -2.6206667 13.525673 8.016989 -6.854393 2.647697 7.723232 14.067224 6.8143578 27.406042 -2.3788917 -3.372361 0.43496954 2.1789026 4.916621 12.017712 7.343232 4.288999 -13.212853 -1.6452076 6.585749 5.584654 6.749975 -8.973554 1.571662 -1.3853433 3.7227824 3.6780825 -9.838833 -1.1771612 7.6309485 -16.493488 -1.1770594 -1.2294328 -7.982152 -1.9857924 20.264582 -5.645528 -6.7733054 13.363085 -11.453804 8.085045 -32.55546 2.0034297 -11.476794 -0.108570255 -8.299731 10.64504 6.387118 6.936822 -8.285327 -11.905816 5.086209 1.5670705 23.053682 -2.9252095 -11.548579 -2.553934 -2.124363 -2.3043613 6.6441274 -7.0115967 6.346858 5.6989665 1.9143863 -1.9864025 -5.4807777 15.927972 10.178311 1.636175 0.18011777 1.7391667 4.1172147 -4.8218026 12.433438 -13.491848 -11.945807 -9.0604515 6.8091 -10.791628 -2.3725433 -10.025095 14.817969 0.4168828 2.7736566 -10.136833 14.0961275 -6.978564 -9.98539 -4.7772 6.164775 3.6899896 5.076339 23.41142 -5.69329 -9.402613 13.204314 -8.068035 -7.0388756 -0.91465205 -8.883174 -2.3998137 15.803475 8.484592 5.6194134 -7.1904707 11.100554 9.219316 16.504845 6.303051 11.912165 -4.015768 10.937892 -11.945423 3.9733534 4.6186123 6.7158012 10.120062	1,2-dipalmitoleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:2 in which both phosphatidyl acyl groups are specified as palmitoleoyl. It has a role as a mouse metabolite. It derives from a palmitoleic acid.
88994789	10.492601 7.2134395 -1.4580709 -0.7303188 -8.344548 -3.4489727 -5.706292 1.4360063 -3.128649 13.413178 8.417399 -5.794991 0.53292966 15.105156 2.22127 0.48102736 18.912008 -0.11971967 -9.847973 4.8719225 -8.902981 -6.328438 -5.9355555 -7.6577797 -10.973703 0.7313455 3.3931384 20.593468 -2.895288 -3.38431 0.7990775 2.5053906 -0.0665997 9.581877 13.551469 0.9169321 3.9450898 2.042471 -5.575678 2.2118435 -5.0326486 -1.1052512 12.480719 -2.1240737 -3.9048355 -2.3452976 5.961568 -2.8943157 -2.653701 4.2282224 7.20639 -0.8720571 6.5007024 0.5229429 1.5207316 10.654429 0.607655 5.3635926 0.45783228 -2.6381316 7.486246 -9.988488 -1.7971663 12.968608 0.69473016 -2.9515033 3.245205 2.5136344 3.6084898 -4.5522795 -1.282121 4.977086 -6.03616 0.68331265 5.615855 -2.9978697 -3.597081 13.467824 7.622669 3.3255143 -3.8517978 -0.36344418 1.7266865 10.791527 3.9798713 -6.789572 4.471045 -4.0503755 17.052485 -6.9084864 3.884668 -3.618672 -1.9569539 2.8425803 -3.147021 6.613218 -1.2789742 2.730844 -2.8557432 1.9483715 3.8488743 -7.135761 -6.791729 0.6241232 4.9578085 4.5934906 -10.097829 1.6473597 -0.121892765 10.607786 -9.5263 0.6543034 -1.90438 -5.6325 2.738856 -5.416162 -4.502979 -1.1678112 7.8691206 10.008929 2.1961386 3.127294 -2.135961 -3.1164017 5.1243625 -11.295123 10.059277 6.5247345 -3.7995758 12.276018 4.661589 -2.0920901 -12.7317095 1.7530957 10.049683 0.50132847 4.2440023 6.494068 9.35674 6.1925488 -10.094959 -1.6572708 4.398316 9.559354 5.300964 -9.078345 -8.6599245 9.016177 -6.859407 1.2506516 -4.248654 -6.199115 -10.839684 8.14167 3.371152 -3.650167 1.2288281 7.387997 8.992801 -4.736915 -4.106308 5.186405 -8.075531 -6.5228415 -11.140649 0.93949914 10.95233 5.316403 -1.3586498 -3.0826461 -1.3485309 8.682662 0.48840994 0.8564505 -1.4395858 -3.4358852 1.9591608 9.136379 -3.3764439 5.257627 3.3122485 1.4056573 -7.039694 -0.44514626 5.606563 -2.071731 -3.6105542 -0.25884646 1.5824715 3.2645595 8.037415 7.8889694 6.963523 -6.4567037 4.2428193 8.104358 6.372474 -4.1981444 2.8616302 6.2640257 5.272252 -1.1764699 6.4844456 4.710776 1.5584991 3.9032867 0.69324106 -6.08386 3.2194626 2.3972774 5.255985 1.4677969 -2.2349138 -3.327489 3.3389752 3.797761 0.19662806 -5.895152 2.402174 2.2844777 6.937031 -4.4542007 -2.3937752 0.489325 -6.5713186 -8.194707 -5.1356096 0.40394235 -0.037541777 5.2462173 1.1272868 0.5387665 8.346519 -0.570105 2.3875258 1.8045391 5.059108 0.23107144 -1.6706231 -12.165043 -5.683338 -3.7288985 -3.509422 -1.4450297 -3.3725262 5.0480824 0.33145472 3.180525 -4.22125 -1.6160464 4.8096747 9.086537 1.7370217 5.1737123 -1.6509922 4.7490563 6.7632437 -6.193579 -2.2588367 0.42189905 -6.1024923 4.1139026 -6.4655437 -3.8559198 -8.698104 -3.8344274 5.377651 -2.9010794 7.9577565 2.1747131 -2.5698898 -2.8641262 -4.243102 8.719442 5.745191 -1.5812109 -5.7596445 1.3301582 -2.8858259 -8.362199 -16.313034 -1.7769648 -7.0785913 -0.47450784 2.002977 -7.444388 -12.01937 -4.355898 12.298286 8.112153 3.7540162 -0.2901861 14.661809 0.046421826 -2.945932 -13.735181 2.7725613 2.2096934 1.3928717 5.5832276	(20S,23,25)-trihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 25. It has a role as a human metabolite and a rat metabolite. It is a hydroxycalciol, a member of D3 vitamins and a tetrol.
136227913	7.2573175 67.25721 1.2440959 0.124071896 23.17167 -91.507645 -20.01564 44.722134 51.0289 23.171804 29.988092 -56.59254 -22.181742 70.55031 21.350409 -13.540894 21.631859 -7.745172 -115.7995 51.343727 -49.756893 -43.181194 -70.28288 -22.890408 -47.83282 1.6863909 -13.456949 41.380527 -2.3781197 -42.227978 11.238169 10.407946 18.456043 27.359293 71.67972 0.6116288 9.45121 39.60434 11.377195 -26.623983 -34.55735 20.203367 -17.397825 -18.215633 -42.99505 -2.7514284 17.197159 8.3277645 5.763166 33.325634 55.134583 -17.656315 31.788261 30.300953 47.01027 -20.362146 -11.563793 -14.049263 -40.807407 -29.630419 8.290892 -22.664085 23.505728 31.191835 -31.975008 1.6295531 8.940194 17.820889 12.022812 3.7764223 3.9506328 10.568552 -52.845818 18.272572 -5.974218 5.8336678 -59.763863 51.17473 16.352476 27.153156 -16.36643 -32.954254 7.845894 24.837337 -7.4103074 0.14782089 52.52686 19.74848 38.935818 -42.946537 -15.677692 -18.593882 16.988506 -2.4877427 -23.022028 -5.9367337 37.301674 -8.187012 4.2737994 -8.202329 15.698574 10.663529 -58.51574 0.28817195 29.9096 -7.7391 28.660393 -6.2383146 10.95973 51.106663 -38.87482 -5.277677 -14.701137 -14.315952 67.00937 -19.844551 -3.2213354 3.4213188 62.808933 37.483006 54.20575 -5.6779246 -93.39892 -4.1549373 46.229935 -61.488327 97.58656 37.280186 -15.825619 54.186268 21.58374 15.191775 -60.410023 64.51175 107.85859 15.291157 37.30506 -6.8191485 65.24008 70.212234 5.651114 -16.771385 20.029598 39.194824 92.093636 -30.068697 -22.332222 87.23325 -71.8771 7.366075 63.943214 5.263085 -93.24293 -2.3697002 -17.880623 21.35298 76.54118 53.03337 63.92933 -36.98752 -34.420906 -4.3769035 -83.842514 -16.712605 20.465834 -49.071377 125.395035 30.108625 -34.926994 -14.57834 25.180563 9.09069 57.461926 -33.450504 11.2820425 -14.014197 46.17658 9.396718 23.643942 23.065006 -15.222359 1.9698889 -13.177097 -22.861988 48.32425 -20.01189 -0.21109858 -19.581297 1.1886767 -31.18914 62.502274 7.974144 7.413299 -4.0080795 -19.344938 25.316261 -7.184094 -28.01456 -16.958479 -4.4937277 -0.40333074 -34.7428 33.25488 49.539093 28.954865 23.729338 8.206339 -32.51075 33.608734 43.226826 19.564253 15.548512 -11.342081 37.322323 -6.5882144 45.98555 9.771573 30.817022 14.657697 -22.291344 -13.924998 -80.06984 -22.944752 12.465261 -34.553814 -46.005123 -20.904682 -23.873133 24.182928 -24.017408 -3.8617723 34.359623 1.6542493 3.5058048 -16.040106 1.9533082 52.15462 -4.3316464 -16.700197 -19.376635 7.523665 -33.330944 -26.91988 -7.5896335 34.049454 -7.3177667 7.995056 -28.432234 -7.791326 -16.300753 32.86477 29.116604 17.74706 4.254736 4.964324 45.569893 -9.710798 -78.0764 -25.190155 -6.799651 -26.463005 -18.263588 -8.89651 14.157922 4.103884 -19.201181 13.209177 14.118774 6.130875 1.5582376 10.3534775 24.737337 26.431831 -18.07915 79.12547 24.10084 15.487262 -40.119877 -0.12330048 15.9470415 18.039894 -37.125446 -17.114405 4.5275407 25.861477 -51.587135 -8.247027 -35.21216 22.733631 -20.636036 14.131769 -19.26784 58.66431 -24.95972 11.885956 -40.85513 -21.282204 6.7136674 3.8139513 17.858753	5'-IAAGCm(1)IUp-3' is a tRNA oligonucleotide comprised of a sequence of inosine, two adenosine, guanosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.
40467085	-2.0219796 6.7770886 -4.650056 -4.3660164 -1.6372255 -8.045237 -8.092579 2.6493132 -3.7374303 5.225894 6.1898713 -7.668194 1.3934833 7.447085 0.27432576 -5.074817 2.5974894 0.9377283 -7.6932755 7.897389 -5.065168 -3.0762393 -7.9376807 -7.689466 -4.706048 0.12943432 1.2436185 6.1614733 -3.3847177 -10.092901 -1.1787584 -2.4737234 1.8989395 9.696375 5.283182 6.070207 1.2214568 0.44855657 0.16619097 3.3040218 -4.8157387 3.5872626 5.208152 4.4219456 -7.797837 -0.24797845 11.179316 -6.2414255 -4.2349815 -2.3591697 12.311341 -0.81131506 4.8077397 4.19006 0.9536861 -1.0210001 0.9798236 -3.271159 -4.4563103 -1.8503048 0.3946935 -6.0452623 -0.7855286 8.636441 -6.0932074 4.1432176 -0.1171878 1.899658 -5.0202656 3.687774 0.7238165 5.5074964 -8.734501 -4.555705 -5.914623 -1.5205644 -10.735334 3.7854238 6.7489276 9.299806 -2.4372473 -5.831205 2.7044778 6.9939985 -1.8824344 0.6502339 4.2943926 3.2726042 12.440553 -5.833426 -9.415391 -3.843002 0.8188175 6.6010265 -6.727271 3.9268136 2.6921885 -3.1912873 -5.8558 1.490741 3.926551 -6.0847535 -7.977643 -2.6993515 3.0588126 -2.5181465 -0.12808642 -3.2173774 -4.611041 9.306982 -1.7350055 -4.377414 -11.574869 -5.6947646 6.30009 -4.142761 4.4356327 3.7729046 5.151489 7.2311473 2.285326 -5.2200365 -7.2133684 -1.0409343 10.118783 -9.513763 16.331928 6.7333612 0.89866227 4.2963433 8.346013 2.8305395 -13.836889 8.86184 13.325895 0.4914151 1.5253246 -3.5229006 8.539048 7.302386 -0.9508399 -0.114509866 0.83947647 5.458405 13.81926 -6.152768 -4.5417004 11.366889 -7.4690967 -0.13548309 8.752158 -4.36751 -11.830059 0.8095285 -0.93458486 -5.042896 5.1621814 3.469155 4.8312364 -11.541336 -7.5189667 0.8040339 -14.159097 -0.89561737 1.5410941 -11.377886 19.132294 6.750242 -4.0674033 -2.66118 -1.6818758 -4.245591 13.99743 2.2783105 3.2538729 -4.2229652 8.19691 6.4993453 -4.128007 2.5838668 6.368214 -0.4899053 -3.1557822 -4.470235 3.7198374 -3.7137318 -6.423764 6.0488577 -1.5223522 -0.44728905 16.514547 -0.24026254 2.6234276 -5.1348944 -4.814048 -0.13395178 0.6115233 0.08900464 2.0232148 -1.1562413 0.14637318 -11.860744 1.1833271 6.4845796 0.052240267 2.583251 6.0121913 -5.3169117 8.491663 3.659841 4.803693 4.648738 7.2208977 9.833717 5.842962 7.3628974 -4.9996133 3.2057242 -1.2814031 -0.731572 5.953594 -9.132622 -6.7032576 -2.6404486 -14.793221 -1.874844 7.33448 -6.606978 -5.2790895 -2.2268786 2.5169487 8.115597 -0.36297518 -4.828308 1.295964 3.5685213 -0.4898539 -1.9070076 2.631952 0.07156354 1.7162157 -8.766621 -5.044912 -2.6032038 0.013282744 -4.3162303 7.2558517 1.7188585 -5.4728727 -0.06728436 8.138979 8.727186 3.0216355 -1.9398342 -5.40693 3.7583492 8.269804 -6.1194396 1.5109739 -8.669829 -0.5461105 -5.611757 -11.186927 -0.2586532 -5.4190106 -1.8128752 0.43024322 6.6585336 7.2052307 5.1453314 0.18536748 -0.3197937 6.560518 12.425113 11.8553095 -6.258888 3.5589826 0.44939744 -5.9284716 -5.533139 -6.6640863 -4.496852 -5.1737914 6.260954 5.268501 -1.3422208 3.8749855 1.4662937 1.6553154 -1.6647857 8.718374 -0.02390866 7.4437375 -2.307671 4.030692 -10.201919 0.9741258 5.638387 2.3177097 3.9183977	O-formylcefamandole(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of O-formylcefamandole. It is a conjugate base of an O-formylcefamandole.
25246061	3.3674664 11.048848 -6.0396442 -22.83835 -9.744924 -9.867256 -7.351605 14.922492 -8.751856 21.910543 19.311125 -14.28517 17.356806 9.708468 10.113856 -19.275557 13.164643 3.406897 -35.159355 -13.894694 0.18517536 -15.532334 -13.766218 -25.009325 -12.9003525 -2.1835592 7.368325 44.3052 -14.576074 -17.620935 -5.2344503 0.38791072 7.9037285 6.696646 27.785141 13.149831 -0.15456176 15.100221 0.3427868 -0.8412781 13.647182 -8.61075 -1.6948144 -21.239265 -25.201767 10.345516 1.217134 4.6764655 -3.8385465 12.031747 21.712784 -10.298672 23.653006 24.848513 17.147703 -9.791591 -9.28421 -8.116026 -5.2563605 -20.115288 14.294246 -18.528309 4.758541 32.502182 -11.393237 10.757526 7.225514 -10.232685 24.125578 -0.15448081 13.749109 12.705541 -33.37276 8.290418 -7.8955956 3.2379456 -19.383207 8.500741 11.3425665 -12.841659 -16.571356 -0.19294514 -8.176178 11.262093 3.5102024 0.38059014 6.6340723 -5.734922 20.116722 -7.8092384 -4.0713806 9.676082 27.12975 3.0448866 -1.9299899 -1.1371576 18.612629 -0.80872905 12.96801 -3.8379338 11.417551 0.6331358 -21.588316 -12.446198 -14.3096485 11.782247 -1.6214691 -4.916566 17.592388 15.337367 -12.191683 6.4332786 -30.393042 -4.1035094 -6.806765 -10.734433 -13.274087 8.477258 16.26094 32.560806 26.451525 4.838104 18.279432 12.232912 5.2664804 -42.49855 26.022747 26.40279 -5.2543 25.948652 17.402185 -5.285592 -26.426956 17.606016 27.913912 -7.316987 0.65223175 9.60424 51.239365 25.45963 -18.806854 1.0219623 -4.0866985 20.272669 18.52379 -64.04257 -7.8908134 13.009806 -40.199856 6.9067497 -12.582227 -0.8528821 -43.901688 17.669504 10.088545 -3.5041828 19.013693 35.84922 45.68207 -18.072218 -39.83987 11.17858 -11.066581 -24.49385 8.992556 -3.8651311 7.7228336 27.645954 -20.667198 6.5149593 13.155041 29.45652 -1.9807115 9.739306 -17.303743 -10.108323 35.307255 23.923588 -14.048125 -15.824943 -0.52430344 0.7207884 -21.05515 -2.5923984 25.589174 9.31114 -11.178078 0.6082419 1.2761797 5.64145 2.343107 37.31741 13.275546 -12.030217 2.8748224 6.4848156 20.70886 1.6419235 3.8865798 12.3811455 -5.9874954 0.6069082 16.189783 15.578718 -1.6541 -6.0337763 6.787795 -10.141095 9.575516 4.469698 -16.785248 10.703279 0.9726632 -25.447268 11.619054 -6.9931316 7.164985 -1.5503078 26.1622 -5.6751885 -3.1851835 24.99493 -19.732874 13.962874 -35.234432 15.007653 -11.862058 8.176774 -1.7622067 7.464901 3.6982024 7.862135 -13.34636 -16.245224 8.293077 3.4568374 13.171269 -16.765867 -13.332261 -23.071003 -4.3517375 11.472319 0.8298989 -11.306197 -3.7386587 9.672587 -1.8911517 -1.4870158 -8.843223 23.61157 9.504648 -2.6356966 2.1037521 3.975659 5.4457417 -7.3993587 14.561296 -19.483624 -9.717216 -7.1824045 -5.5395 -29.646051 -12.53537 0.025884409 3.8933315 18.034866 12.730316 8.071057 12.535389 -8.977243 -13.866179 -5.5746975 13.784831 5.4091306 2.941378 23.178988 -3.2523243 -1.088867 11.998375 0.06318065 -26.480553 24.957684 -19.786524 -6.1988287 18.193497 -6.1132154 -2.7180314 -6.274445 29.13517 20.446844 23.19194 7.760218 14.836392 6.566266 -0.898047 -16.708284 4.596928 14.105987 9.232129 7.4195623	Dodecaprenyl diphosphate is a polyprenol diphosphate compound having twelve prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
91861546	-5.5824594 11.302859 6.876 -1.468416 0.9938554 -33.524597 4.14857 -0.7764474 20.022263 8.051879 -0.29984233 -8.55834 -15.70232 9.421261 8.47485 -5.1053863 8.930358 -15.493694 -39.285656 18.958757 -9.641369 -25.689028 -19.353603 -8.825173 -14.230656 3.3553843 5.2999887 10.438486 2.443062 -10.458374 4.3680916 -3.6979034 5.274327 15.001355 27.740099 0.75213385 -9.148841 17.307112 4.8090363 0.6090658 -18.022678 7.2710185 -3.038358 1.9864674 -5.4703403 0.18139541 -1.5751383 12.802233 -2.2049978 35.624523 12.421993 -5.3747582 17.453066 3.5227253 25.891668 -0.2509977 -6.440708 17.051897 -6.27687 -4.5341997 8.045539 -12.289747 2.5985205 8.941622 -11.062257 0.4141038 8.243874 6.639098 -1.409362 -12.36365 1.6339557 8.024542 -18.180874 6.772206 -0.5045197 -11.498264 -29.15113 18.289906 -0.99054044 3.7315986 -16.33878 -12.551799 -9.903565 5.1683354 9.926214 -4.3074956 15.43653 4.7982035 14.097845 -5.2771587 -2.1499414 0.13006659 -0.6393987 7.1121235 -3.4178407 -8.127688 14.911155 5.002613 -0.39479393 -6.181138 16.644958 -1.1919346 -23.697798 -1.2209201 14.852802 6.4369984 -2.9933157 2.658229 3.1660786 9.153074 -12.943953 10.378623 6.068834 -3.3895628 24.51405 -16.5007 -7.1835456 9.561254 17.036814 14.318566 15.52021 5.8688073 -19.216434 -6.223797 12.008951 -32.33938 27.827347 14.070245 -20.547464 14.13608 0.3431872 8.332393 -21.964573 28.927496 35.414433 7.169257 8.213332 -6.0168524 28.0793 23.212618 -13.955193 -0.5395291 6.484226 8.382827 37.60198 -14.115624 -13.037454 27.97268 -21.658733 3.52799 14.354607 7.09743 -16.834854 7.286539 0.7927723 8.97216 31.403217 17.389204 34.156876 -7.3198395 -31.80801 1.1826895 -15.699883 -1.4741195 10.229769 -4.8446927 46.864582 13.3299885 -19.54226 0.124386206 13.283198 19.024502 14.645462 -3.732779 -5.6909056 0.36957926 23.494818 22.794676 -5.6963124 -4.099269 -17.709305 3.8477545 -16.553732 0.9227355 1.8388081 -5.9885793 4.705221 -13.563894 6.364881 -1.2320083 11.806095 8.893985 4.429812 11.249691 1.119205 12.636515 3.4893987 1.9937307 3.8572779 4.213916 1.1003786 -3.1070077 9.168274 22.917881 8.574263 -1.8503276 -3.0833635 1.1733558 -0.56678045 13.520245 3.4052482 -4.362492 -12.322719 -6.4773374 -8.497205 14.45483 -4.521648 0.054447666 8.693612 -9.870747 -3.662304 -0.3566899 -2.1811612 16.729517 -7.3579354 -15.829239 -16.130915 6.184941 6.8406796 9.225091 -0.3825372 4.233656 3.70686 2.378965 -3.7902424 2.6783547 17.545012 -1.6810175 -23.816969 -10.445312 -4.9160004 -1.5343354 -0.5519298 -4.9801383 13.908827 4.046481 2.8941495 -11.730458 -5.084563 -3.0555184 6.262227 5.832342 -10.82342 9.414154 10.556961 13.557178 0.47016096 -24.60751 -10.691962 6.051754 -11.385062 -11.841107 4.2964363 -2.4810393 3.3238933 -6.974317 11.876936 10.357904 17.883583 -4.3579626 1.9824739 1.0311774 2.6315718 2.345749 25.799122 23.696533 -3.1157017 -11.488999 12.714475 11.489837 -0.0771991 -4.0228615 4.489127 0.6425842 17.108912 -15.597914 -9.610059 -5.986719 20.759493 5.850939 10.004804 -10.626757 29.53735 -2.9179144 7.5168347 -26.384369 -4.419102 -5.923505 14.763871 6.8863115	Alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc is an amino tetrasaccharide consisting of alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-glucosamine joined together in sequence by (1->3), (1->4) and (1->4) glycosidic linkages. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine.
31260	-0.39163798 0.7779465 0.20289545 -1.8658305 -0.8280392 -1.13867 -0.24149615 0.18756989 -0.8741666 0.95912683 0.71599615 -3.3441591 -0.93256384 1.2452561 -0.32382265 -0.75793064 -0.37411317 -1.4368953 -1.9186518 0.72679865 -2.2696447 -1.1987469 -1.2847567 -1.9765075 -0.9695443 0.0023130924 0.34254065 2.7300954 -0.9010215 -1.5957835 0.7193467 -1.0920887 -1.4517976 1.6266365 2.810756 1.1640391 -1.0955579 1.2420878 -1.5754819 0.72284454 -0.13452533 -1.1465458 -0.18463343 -0.89236635 -2.4544866 -0.029748619 0.6314667 0.8522177 1.0293012 2.4374652 0.669702 -0.00060849544 0.7379765 0.631467 0.027416497 -0.6850158 1.1485271 -0.22545466 -0.537057 -1.6959056 -1.1048216 -2.2777772 1.9021533 2.6698747 -0.2981189 0.2509222 1.3143158 0.4767688 -0.3618792 -0.8115237 -0.29366073 1.5054942 -2.2382808 -0.1830294 -0.95509064 -0.72849834 -0.9918899 2.262617 0.6071159 0.9856806 -0.7757869 0.71524763 -0.8607985 1.134519 0.75995344 -0.69594985 0.8602485 0.14805323 3.3586805 -0.970343 -0.95244026 0.0044553205 0.2826553 -0.581244 -0.20764543 1.2346487 -0.5427533 1.3596666 -0.3955903 0.979479 0.5007998 0.33335674 -1.075379 -0.027509492 -0.39078447 0.45992237 -0.78174007 1.145402 -0.1461917 1.2741612 -1.5365691 -1.2157536 -2.0007715 -0.8685669 0.105638325 -0.81377214 0.03091215 1.3047245 0.15741956 2.389361 1.3509967 1.6187882 -1.024435 1.046626 -0.5741098 -2.1382015 2.2641716 2.3141127 -0.74919504 0.34622914 3.004384 -1.1219559 -2.215131 0.9848273 0.8237387 -0.22974932 -0.031077247 0.93029124 3.8406754 0.5940302 -2.4269512 0.08342711 -0.5778124 1.2086402 1.683225 -3.0860991 -1.3032671 1.3735391 -1.6938716 0.55032414 -0.017953604 -1.0163536 -2.5689826 1.7321554 0.08490938 -0.7445254 0.57219326 1.5621612 2.3534958 -0.61714053 -1.5114317 0.14621611 -0.92645484 -2.0462 0.31350216 -0.10593455 1.94329 1.0800234 -0.9724904 0.40878242 0.08666326 2.479196 -0.093543805 0.5526619 -1.2073977 -1.464136 1.6818533 2.5275679 -2.7849112 -3.3926969 0.3641536 -0.09342292 -0.82383025 0.76630014 1.1551163 0.57537854 -0.014369667 1.2685918 0.31116414 1.9183562 0.9791398 2.4930127 -0.42392096 -0.27431154 0.4098823 -0.019305766 0.76508445 1.1807038 0.6687827 0.6295785 -0.10489042 0.12674053 0.9307744 2.4238977 -0.0009997934 -0.5291136 0.46194115 -0.30986482 0.47825238 0.5544021 0.23518147 -0.8940003 -1.1614448 -1.2075698 -0.7991878 0.1513748 -0.7899919 0.5512716 0.9366026 -0.6470106 -0.89850426 -0.07480316 -0.8399027 0.9961343 -2.8254452 -0.11670868 -0.755338 1.2467126 -1.1463968 0.8266477 0.73410517 0.7195385 -1.1803039 -0.8093836 1.1648142 -0.591255 1.1786201 -0.04465236 -0.65546346 -0.31022328 -1.2947576 0.7213839 0.9530268 -0.33823353 1.5841712 0.7223998 -0.29226333 -0.16416581 -1.1967639 -0.025217481 1.5128704 0.16272365 0.021487236 0.86679804 0.4279533 -1.1705666 0.82165897 -0.48125094 -1.0157174 0.6227598 0.2318723 -0.73696935 -0.94358736 0.4978522 1.2768238 1.2518576 1.3887476 -0.017793689 1.1653571 -0.33978635 0.07460414 -1.5567858 -0.45295596 0.334997 2.3691325 1.1378492 1.1094432 0.3976709 0.48798394 -0.79937047 -2.090551 0.4847369 -0.5948631 0.38312703 2.519017 -0.4480006 -0.8841086 -0.013971105 1.6441112 1.2002857 1.5141329 0.91394424 1.8688986 -2.0686169 -0.7092044 -3.1615207 -0.67540497 0.20055078 0.17624319 1.1757677	Isoamylol is an primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group. It has a role as a xenobiotic metabolite, a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a primary alcohol, a volatile organic compound and an alkyl alcohol. It derives from a hydride of an isopentane.
23663976	0.6537408 10.715387 -2.923364 -6.2216077 -1.0083013 -11.520121 -10.44211 4.0889874 -7.5643916 3.7345426 8.385954 -10.510811 -0.3377768 10.733428 2.2247543 -4.186403 2.1254878 0.5274869 -14.426919 7.322173 -10.302946 -4.8969073 -1.2112973 -9.750942 -3.3387134 -0.39653784 3.152501 10.834997 -3.0679233 -6.4878616 -1.2027181 -4.303615 -0.12006448 5.7758946 4.9084544 6.221819 5.1314454 3.2896106 -3.6109996 2.567519 -3.0163426 0.7509425 1.9268248 -3.735274 -6.48874 -1.6173276 7.263845 -3.3010561 -0.74590755 3.2708228 10.224842 3.256959 4.5562663 4.24786 -2.8317964 -1.4244475 0.35308468 -4.7142854 -4.9475574 -3.7146513 0.6452559 -4.0353737 1.5675553 4.6740723 -1.2136599 2.7990882 2.2357478 0.5414016 -1.1347449 0.34919798 1.62558 4.894392 -5.05109 0.08010028 -4.7199817 -1.0017394 -4.8470054 8.523917 8.141609 9.526318 0.099819824 -3.9735608 1.132198 2.056064 -0.5121678 -5.9440126 0.92162067 -0.61833405 11.783341 -2.9149241 -3.6522064 -8.478574 0.4231838 -0.8443361 0.38136038 5.958555 -1.034971 0.44274035 -8.870986 2.022603 0.6551661 -4.952435 -6.345893 -5.0115056 1.3193779 1.5972506 -2.9119027 -0.19327985 0.25007343 2.9821508 -5.1621947 -6.344129 -7.8800163 -4.298739 6.250016 -4.708957 1.1876633 4.607854 2.3860118 8.209578 5.880676 -2.1347926 -6.506555 0.8881941 6.717284 -8.36467 8.379567 11.521253 -2.9598832 0.63633806 10.229633 -0.43638307 -10.28345 0.5252309 8.568504 0.32117203 -2.9997165 -5.191154 5.317542 3.0843866 -3.0642676 0.30291146 -0.24298683 7.0086308 12.414329 -11.698593 -2.374131 3.1713667 -6.241899 1.4660214 7.5419297 -7.590514 -16.550688 4.73458 -1.7761503 -2.0957577 4.3320665 4.457696 3.2898505 -7.5779123 -3.6495101 1.4442886 -2.4967074 -6.6683707 5.8245625 -4.6161256 12.87418 3.5209956 -2.6992922 -0.98376054 -3.057528 3.2198455 7.3523755 -0.8599621 2.791707 -3.398547 8.1101 1.812762 -6.9929504 -5.1872225 10.321418 -0.0066869333 -8.097159 -1.5808984 6.3647337 0.74443007 -10.037881 3.478952 1.6620053 5.004046 10.559045 3.4504542 -1.1978599 -4.969057 -3.8343909 -1.0959215 5.674041 0.42126226 0.09206278 0.09452893 3.3800104 -6.7439504 1.2530096 2.8266106 1.9021683 1.5684512 0.84088266 -4.9049287 11.143568 2.1377544 0.71352553 7.156849 2.526177 2.3222108 5.1994257 1.5769794 -2.877188 0.4619993 -1.3748629 -4.3519506 2.2896388 -8.02938 -6.707959 -1.8107147 -12.665194 1.0008625 3.6352453 -0.6587717 -0.23189509 0.67606026 3.9874542 11.203606 2.3761487 -4.249441 2.1576562 -3.0549562 0.032804728 0.2878796 -1.1313344 -4.2236447 -0.33805662 -5.0151396 -2.7698445 -1.1960052 4.653662 -0.5016007 0.36181292 1.1702446 -7.953111 2.8253279 5.9582324 8.366625 5.291218 1.5337965 -5.3165703 -3.0414214 7.3737264 -3.3704998 -0.48572004 -6.0570426 1.6130745 -4.5135283 -6.048339 3.185809 -5.8954945 2.574951 0.96295464 -0.50743985 3.3986669 2.5874226 4.0828075 -2.4464388 0.3957003 8.254022 13.542112 -0.8664585 5.081475 5.2795653 0.29454952 -2.8480785 -10.1843195 -3.7042172 -5.138231 9.062446 7.168538 -0.8042594 2.2704036 -1.1303369 5.5578594 0.6835571 5.215045 3.4687471 10.71502 -7.9556556 0.39259717 -8.676456 -0.48537743 3.3797448 3.1974556 5.0527472	(3R,5S)-fluvastatin sodium is an organic sodium salt resulting from the replacement of the proton from the carboxy group of (3R,5S)-fluvastatin by a sodium ion. It is an organic sodium salt and a statin (synthetic). It contains a (3R,5S)-fluvastatin(1-). It is an enantiomer of a (3S,5R)-fluvastatin sodium.
49852385	-0.004370548 1.5183738 -0.08205712 -0.437912 -1.7666909 -5.5453453 -3.360303 0.7416979 1.6938691 3.911903 -0.133492 -1.5330104 -1.0879916 1.9694741 2.7060347 -0.6381992 0.4131152 -1.1177464 -3.2696118 3.4774845 -4.0578947 -5.516037 -3.336231 -2.5976307 -0.56154156 1.6943587 0.11657523 1.8394747 -0.21053985 -3.0299456 -1.0760219 -3.094007 0.76914454 3.0787122 3.6873558 1.3373761 -0.52095205 3.266457 0.13059163 3.0716026 -2.9395869 0.5361326 2.928355 0.23018649 0.78011 -0.6628118 1.4307888 -1.6405753 -2.4913316 3.278098 5.9567995 -2.346828 4.6161413 0.8327523 3.3701453 0.4937727 -0.8760493 -0.6243845 -1.9922177 0.58924925 2.4485455 -3.207287 -2.3055973 1.7512804 -2.2423296 0.004272893 0.012071729 3.7502692 -1.432908 -1.0687208 1.2206643 2.7705567 -3.6952226 -1.5710825 -1.4670362 -2.1905956 -2.937579 1.1486003 0.5974277 3.5460043 -1.6021866 -2.641857 0.8340121 1.3335726 1.4400625 -2.821553 1.3273838 0.8006573 1.4791666 0.18871301 -0.3749985 1.1794926 0.18362515 1.4722953 -2.1398602 -0.2169201 0.1887832 -0.11030945 -2.9729018 -2.7268476 0.88718796 -2.026022 -4.060024 -0.61928034 3.7969863 -1.3539929 0.7182886 -2.7083392 -0.7133801 -0.056519113 -0.9500453 -0.49684256 -1.1319436 0.7029653 5.1439776 -1.5409464 2.1008017 -0.33305264 3.9569159 1.0609574 3.7795248 -1.8774925 -3.1329737 -1.8647207 2.2078185 -3.8990326 5.2044816 1.6938742 -2.4849951 0.8177338 3.3197432 3.0744364 -3.3762171 2.1668968 4.84229 2.69962 1.623334 -0.5929277 3.3569355 3.4663718 -0.1405718 -1.1766653 -0.5639329 1.7458878 4.435461 -1.5783772 0.2535771 1.9112586 -1.4543744 0.8008294 2.397291 -0.6934487 -4.912269 -0.92975223 0.2822925 0.84405583 4.8912606 0.60989285 1.5053663 -0.8289994 -3.8560662 0.76421034 -0.89982593 -0.050575152 2.134365 -3.63514 4.504559 1.5067823 -5.512614 0.044991434 0.5657 1.256665 2.4460397 0.4822176 1.7363718 -0.68844724 0.8991177 2.6955845 1.6399047 -0.20657933 1.5798591 0.95928484 -2.603513 -1.7916919 0.7646556 -3.9125292 -4.848211 0.68327826 0.80090463 1.72519 3.670317 1.6246691 -0.55051893 1.9617504 -2.955406 0.62765235 2.2163591 -0.36449388 0.82854754 0.7635693 -2.0358565 -3.2827597 1.4120517 4.2982 -0.02064721 0.10104576 2.9065914 -1.2750945 2.4399068 3.1657913 -0.10999806 1.2707089 -0.6513058 -0.5359763 0.2716928 0.3473426 -2.9668763 -0.29122457 0.8748828 -3.877849 0.35653126 -1.7961 -1.0954624 1.6362082 -2.5753477 -3.3640313 -1.0593675 -0.05628743 -0.80844903 -0.6609277 1.0373571 3.0992987 0.60091895 -1.3135213 0.8545004 -0.2514834 2.9355128 -1.2708805 -0.95791775 -0.77094716 -0.8282891 -1.117717 -2.18234 0.42581755 0.28239512 -2.9516363 -0.15469748 0.71578133 -3.1343946 -3.1239522 2.4480934 1.3577201 -1.2594857 2.0897326 2.224042 2.1152692 2.2362304 -4.488195 1.4265403 0.30425644 -2.014606 -0.6646509 -1.6780932 -1.4105674 -2.21038 -1.199695 0.9557366 0.4381293 1.1677743 1.4174333 0.6464431 1.4019883 0.8180572 2.7762601 2.440653 -1.6181958 2.7071197 0.24486618 -0.7008779 -0.011069581 -1.2341015 -0.73496336 -0.02189812 0.74423504 2.4182193 -3.2014887 -1.0585707 0.05518271 0.5636169 0.703142 1.3620039 -0.70043105 3.6476147 -0.93111944 -0.70245683 -4.9007583 1.2568268 -1.7933673 1.09837 2.447258	(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion is a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is an enantiomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid.
3033621	-2.0362082 6.5295463 -3.9428747 -0.78925973 1.8281393 -6.1157928 -11.830142 1.2551774 -3.0769737 2.2509394 3.7767444 -6.172171 0.0147214085 7.2813845 0.25227827 -2.3662004 4.67874 3.754336 -12.39668 5.335015 -3.4570687 -0.71694934 -1.474851 -7.304193 -0.57057524 0.43242416 -1.5539085 6.310203 -1.8595448 -6.249668 -1.729767 -0.5945701 3.4372756 5.463505 1.947061 3.2303848 3.2053323 2.7067757 -0.4253256 -2.4901953 -2.946634 -0.6568284 3.010544 -4.477066 -4.3701005 -3.1970353 6.986787 -4.708057 -0.52049875 0.22962078 6.974053 1.4271462 5.0357547 3.3473287 -5.144959 -0.22049005 -2.8041291 -5.7784433 -4.701874 -1.8957229 -1.1370804 0.23342156 -1.382919 3.2590957 -1.3800931 1.9155356 0.27020404 1.1014149 -3.518342 5.6747994 1.8141656 3.701754 -1.0661548 -0.93792295 -3.5451252 -2.7576432 -2.00217 7.208522 10.412302 9.831035 3.7256632 -3.7273052 0.8110353 4.4197216 -2.8947325 -1.9879435 3.7353432 -0.33979517 11.133652 -3.375636 -3.328357 -8.3303585 -0.90209335 0.24585262 -0.115242794 2.701728 -0.7377789 -0.97939056 -6.048126 3.3616555 -0.1640273 -3.4323754 -6.0124927 -1.0912058 2.6004045 3.5450227 1.8533998 -1.2176577 -1.1881901 4.968883 -2.2867563 -3.6866152 -4.2612233 -5.5751586 7.2231216 -4.5786963 1.7866019 3.3054123 0.99483806 7.0478687 3.3497243 -5.2919087 -6.6846538 -0.6363721 7.41197 -6.3989506 8.879414 5.7972608 0.8772191 3.4302292 6.6407104 -3.2027187 -9.249639 3.1913269 11.384041 3.6809006 -0.8301282 -3.9658988 1.9707186 6.339857 -2.798937 1.1716129 3.440734 3.1751745 10.551865 -7.711329 -6.4989295 5.4401417 -7.8501945 0.8960208 9.633925 -6.427632 -9.653779 2.3211868 -1.0897499 -1.3293737 5.553719 2.1774356 -0.26637536 -5.799171 -0.32640848 -0.760587 -7.2764792 -1.2589422 4.367397 -5.3382764 14.004209 3.7449212 -1.7283125 -3.0501342 -2.5059385 -2.02485 10.300328 -3.9090981 5.8985853 -6.0264482 5.896658 -1.1595331 -7.3991036 1.6629176 7.340704 0.7198848 -4.52379 -5.007267 5.723104 0.3819922 -8.285731 5.1215663 -0.71304333 0.05432395 12.030411 -0.46942693 -2.099475 -2.7204802 -5.483305 -2.4690082 2.395476 -1.1857538 0.8591686 0.12461586 4.5641627 -10.124008 1.3385743 1.1315104 1.2762665 1.9449925 -1.4188364 -4.971488 6.1486864 0.35642204 -1.6791396 11.017052 4.8273687 3.2419548 7.9091735 2.5411599 -3.3773859 3.1648445 -2.9632099 -2.5161946 5.2777796 -11.216244 -6.0716133 -4.096535 -8.980597 0.3538029 5.261969 -6.467194 3.6414397 -2.6174307 2.9001663 10.78052 3.9937017 -2.04206 -2.4755409 1.3042389 -0.2172019 2.6824598 0.19222006 -0.99209666 1.3912809 -10.244806 -6.0770597 3.052883 -0.7551793 -3.502387 7.4387493 0.86942273 -6.8167043 2.227197 4.9611387 7.596006 6.5811214 -1.5530442 -4.7806797 -0.94718766 5.5172563 -6.7828264 1.2647805 -8.607628 -1.2840992 -2.8555503 -6.6746 3.0117502 -6.4007306 -3.0821047 0.28953248 1.4239643 2.1027436 3.116484 3.0566158 -2.5994363 0.95454985 12.110218 14.03059 -3.2172794 2.5662005 6.1373525 -2.3577728 -2.7910044 -9.311498 -8.667325 -6.34909 5.6212287 3.7981718 -1.3185197 2.0539036 -2.3465238 4.862198 0.51925045 1.8421593 3.2754793 9.439363 -3.9145823 4.8557825 -6.5582466 3.027379 4.1266418 3.0797794 4.9976406	Cinolazepam is a 1,4-benzodiazepinone compound having a 2-cyanoethyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-fluorophenyl group at the 5-position and a chloro substituent at the 7-position, it has general properties similar to those of diazepam and has been used for the short-term management of sleep disorders. It has a role as a sedative and an anticonvulsant. It is a 1,4-benzodiazepinone and an organochlorine compound.
40488287	2.7180989 8.039487 -1.0793138 -3.9738846 -1.6434168 -6.6686974 -6.4008155 2.924748 -6.2135777 7.5214953 6.630386 -6.4026666 1.2975627 3.9848974 1.7062007 -3.4483798 3.5380113 3.2035081 -11.002695 3.006193 -5.305617 -7.014016 -2.3911445 -7.9183097 -3.7791483 6.507238 2.7489252 10.655756 -2.6881387 -7.1849165 -1.5333769 -6.2043366 -1.5457405 6.6608725 10.23793 5.209591 -1.2551439 8.079506 -2.8447337 4.4285994 -0.598158 -5.2187233 2.8035917 -1.7989498 -7.5872116 0.30320904 -0.32585993 0.8692229 -1.6573949 4.909954 7.9729643 2.2749166 7.708164 4.552723 2.8212328 -3.0118494 0.46284282 -1.5896947 -0.26199254 -3.561168 1.7240813 -7.769526 -1.0425195 8.373987 2.114396 -0.50278974 2.522897 1.2421943 3.4173179 -6.648242 2.540316 1.6936682 -6.0834036 0.82712567 -1.1324005 0.2749952 -3.3596997 6.7379937 2.143498 2.1879563 -3.9176464 -2.2270389 2.7416697 6.184208 1.9499454 -2.6164901 0.5341314 0.31722116 8.130441 -6.15296 1.9266806 3.4348106 5.5525117 -1.9223452 -2.075852 1.905097 -1.1927906 0.4443768 -0.13216028 0.19933946 2.503554 -0.74709195 -6.2308707 -2.8303459 -1.8868253 3.8845658 -1.0720245 -0.53627324 1.8190521 6.5162587 -6.3127136 -1.0579678 -8.869606 -2.6076696 1.6598531 -0.10639067 -2.5356984 3.7609499 5.4430575 6.891119 10.179732 0.5387093 -2.277306 -0.49750882 6.3967147 -13.730005 8.761265 9.6414175 -4.2915 6.4931674 10.083177 -3.4518201 -4.4965615 1.6885207 7.5018306 -1.2657385 3.5084662 1.5285774 9.560969 3.1098995 -1.4544979 -0.1228883 0.8613113 6.626128 8.423778 -9.753989 -2.4334483 6.085406 -5.880254 -0.09844344 1.0267073 -2.6929867 -10.880264 1.6632446 -2.8687706 -0.12621447 4.054856 6.4683766 10.032217 -3.343736 -9.639473 5.135582 -2.1248252 -6.109955 6.125271 -1.7769252 5.132036 7.0596166 -5.997455 3.7437096 -0.12551814 7.997688 0.261982 1.606786 -0.2889769 -0.6785174 8.22497 3.9472606 -4.7843356 -4.816693 2.3913436 2.6141434 -7.279289 -0.21214639 6.067508 0.93752825 -5.286652 0.36600792 4.2722893 6.458915 3.555193 9.317338 -0.16369218 -1.1036472 -0.2748544 3.8921604 5.8171015 4.246073 3.632671 1.6774799 -1.8621964 -2.4679987 2.102976 2.8331833 2.543062 -2.8488393 1.4020872 -4.3379846 2.7592537 -0.60204077 -1.3982813 2.6368346 5.241358 -7.9262605 3.156334 -2.2843778 -2.873384 -4.464034 3.243288 -4.57618 -0.9592351 2.4420063 -4.3501453 4.273008 -12.738885 0.43952018 -4.8029494 -0.033365786 -4.499213 3.0674505 3.4032612 2.3228378 -0.32450476 -4.5809155 1.883995 -1.2637866 8.860275 -3.0635285 -5.1923704 -5.680565 -2.3043315 -2.3618057 -0.37783673 -2.7891219 2.2786403 1.2354093 -1.2914557 -0.51154876 -5.11643 4.000941 8.20523 1.9779837 -2.3781369 3.9994843 3.025629 -2.8179717 9.471762 -3.4028697 -6.4958005 -3.863362 2.5803611 -4.5180936 -3.723626 -2.7321124 0.62260604 2.2200174 4.875335 -4.5712147 6.176314 -1.7852083 -3.2713168 -1.443089 0.247154 1.982006 2.3266423 7.387286 0.63004756 0.009810418 4.6675377 -4.7391286 -7.064896 2.1766424 -1.7416551 1.7862589 7.2421207 2.9492154 -1.3294806 -1.5231277 6.29771 5.1856666 3.6305673 1.4939762 7.049102 -1.8152282 1.3114686 -4.870567 4.6547976 -0.09204188 1.917007 3.511737	Prostaglandin A2(1-) is a prostaglandin carboxylic acid anion resulting from the removal of the proton from the carboxy group of prostaglandin A2. It is a conjugate base of a prostaglandin A2.
439458	-1.8651612 3.2037728 -2.7411444 0.83147603 -2.340688 -6.6541176 -3.305982 1.5492125 2.986641 2.0866582 -0.37774146 -3.9795113 -0.5031401 7.829233 3.6320233 -0.5567786 3.6733367 -0.4885767 -8.670808 4.542845 -3.9749086 -6.0817 -1.2750893 -3.4575834 -0.8405635 0.07963002 0.028940886 3.9374428 -0.8626955 -2.8631608 -0.7905677 -1.9961271 4.082217 4.9524055 3.948198 3.7675192 0.25790513 2.580429 1.1360115 0.4107974 -1.1462866 2.2060673 1.0111487 -3.7832701 0.052421764 -0.68417466 3.2527564 -0.7746971 -0.5670253 4.901259 5.2207217 -1.9094125 4.002147 2.9028292 1.9777402 -0.13119881 -2.9184837 -1.9235979 -2.310085 -0.51393926 1.8505574 -2.6136436 -1.6757356 1.8618566 -2.9401782 0.5970441 0.48267415 5.3294864 -0.7498697 -1.0369837 2.2478197 2.6619961 -3.5179062 -1.6944392 -0.5150694 -3.1060648 -3.9025185 4.6439233 3.8046155 4.3878155 -0.2701068 -4.4221582 0.8241864 1.4580811 1.039448 -2.413783 1.1481179 0.08509946 3.4241304 -2.5829542 -0.3322011 -1.346552 1.0790539 0.55704737 0.34753495 0.80763215 0.74459124 -0.2922543 -3.8200328 -2.1497009 -0.630978 -3.3868484 -6.4803433 -1.5738529 5.1253147 -0.74849784 1.0414515 -1.0002753 -0.76940703 0.47838974 -1.8185807 -1.272209 -0.9765267 -1.2780588 5.7941732 -3.1244502 1.864591 0.82059306 3.8082986 4.230246 3.1176898 -1.1745905 -5.4048796 -3.527606 4.495836 -4.5145726 6.7594466 3.4784257 -3.4908404 2.9586282 3.6590545 3.0819144 -6.602789 2.4072664 9.316596 3.305254 1.1696686 -1.0507745 4.6382666 7.2841287 -1.6722445 -2.2069914 -0.6154931 3.7842216 7.278441 -2.6460679 -2.18314 2.0186424 -3.5663416 0.97962356 4.286998 -1.5920279 -10.168373 0.5199769 -0.9299732 -0.06762382 7.4560804 0.79075253 2.5438268 -4.054757 -4.3712683 1.0095444 -2.9668334 -1.473554 3.8296833 -4.380678 7.730686 2.7156825 -5.1460423 -1.6873746 0.124165826 2.100456 4.818847 -1.3952023 1.7857769 -0.45703122 3.078536 3.0128796 -0.044792734 2.62716 2.107738 -1.2169323 -4.9656777 -1.3947499 2.7860103 -3.8798456 -4.208679 1.1474594 0.95089895 0.1099337 4.8124304 1.0016592 0.8735331 0.93730205 -2.8832479 1.1292516 3.912651 -1.0444882 -0.5576749 -0.19347899 -0.38539767 -4.9697337 1.3571947 3.3513768 -0.4807321 2.487673 2.1607013 -2.7730665 3.3582883 2.6693974 -0.17978635 4.6442795 0.43665648 -0.39779225 3.59902 0.72732216 -1.9338146 0.94817746 0.94140923 -3.5532122 0.052618057 -4.994776 -4.0323925 1.4101887 -3.5608115 -2.7876573 0.5924227 -1.2162406 1.768909 -2.8721309 1.9707278 4.8338246 1.9386672 -1.1261802 -1.8547828 -0.65315557 2.6168509 -0.006292058 -1.3772173 -2.1601055 -1.1074291 -4.4952226 -4.377865 0.78935194 0.5039835 -2.5374246 2.2962098 0.46284795 -2.9611094 -1.4917493 3.890355 2.6371489 -0.3824513 2.1118925 0.041802414 1.1838983 3.869401 -5.381446 0.77156556 -1.4049412 -2.392456 -2.6471286 -3.5312376 1.6082616 -6.4767942 -0.6287179 1.2731806 -1.0385234 1.0144815 1.6455954 2.4531791 0.23445801 -0.42314374 5.227437 5.159032 0.1974805 2.191439 1.3973993 0.5666713 -0.91844356 -4.2941184 -2.3017895 -0.7204387 3.0211864 3.7066376 -3.867377 -1.2352796 -0.088245876 3.8276935 1.1570296 0.05310073 -1.9447166 6.806143 -2.2263758 0.27661535 -4.174624 2.5822866 -2.1325293 2.1766114 3.0317147	7,8-dihydro-7,8-dihydroxykynurenic acid is the 7,8-dihydro-7,8-dihydroxy derivative of kynurenic acid. It derives from a kynurenic acid. It is a conjugate acid of a 7,8-dihydro-7,8-dihydroxykynurenate.
7173827	-1.6221466 5.462373 2.454136 -3.8802333 -5.207749 -10.305035 -0.64754033 -0.2131963 2.423863 3.0704968 3.8196423 -2.6023798 -3.8527718 0.13713712 0.10650951 0.60430825 2.6744165 -3.4488397 -10.957941 5.741646 -4.8096533 -11.796706 -6.6819744 -3.2726023 -2.7629218 2.3124108 3.9747455 4.7042246 -0.22962701 -6.0700693 1.7351338 -6.1244917 -0.47552267 5.6526775 7.2168236 3.3526428 -3.0396814 5.7151365 -1.3500572 2.644046 -5.661809 3.2489634 2.6653328 -0.7604466 -2.7506115 0.7901685 -0.3022672 4.5540524 -4.4216113 8.376768 6.2965255 -1.3268102 4.460915 2.8648958 5.348922 2.5268996 0.79931366 8.023972 -1.7071996 -1.9403877 5.0443926 -4.6667852 3.001 6.7935643 -4.569543 -0.7930261 6.138638 1.8151171 -0.2047648 -2.5520463 0.66262525 3.6233475 -7.9869084 -0.6115673 -0.8240355 -1.6430124 -6.064677 4.1357226 1.798204 2.692747 -6.8511324 -5.4412923 -2.055985 3.2457893 4.6662974 -4.989653 4.023983 2.2462275 6.6297073 0.38464093 0.34663203 -1.1256933 -1.1628567 3.8740497 -1.8832825 4.9341106 3.6563418 0.7677195 -3.7821739 -2.1890724 6.1966367 -2.0539143 -7.532901 -3.8359926 4.1200542 -1.0901532 -4.761016 2.049275 -0.43746942 4.748623 -3.9955971 -0.89478385 -0.5529666 -0.40079165 9.251478 -4.364954 -2.6567438 3.5556087 4.916106 4.048542 1.7178448 1.8115494 -5.8643284 -1.3023119 4.6739864 -6.5288897 6.784973 8.475151 -5.0697145 4.6181965 0.8185417 5.3849993 -11.208438 7.591022 11.198557 -0.71156186 0.74578136 -1.0665352 13.780497 5.3763547 -2.1470633 -1.950779 -0.28357726 4.7792263 9.029317 -8.9015 -3.607732 7.851079 -3.3493207 -0.17302985 -0.31645203 3.5207553 -7.9700565 2.6274536 3.3805225 1.4538047 9.583806 5.5903425 8.530895 -3.3562045 -9.246853 -1.4536695 -5.0711923 -2.124461 0.9738566 -2.7923086 12.453857 2.860354 -7.2296066 1.1953119 2.353521 5.676168 4.7965956 -1.6033556 -3.0529783 0.5706174 11.02126 10.948297 -2.5261998 -3.413743 -3.4744043 -1.7840809 -7.5926876 4.3634295 1.3265008 -0.18968749 -0.8489351 0.044727847 3.6892927 1.785213 5.826906 4.815634 2.5866563 -0.063220985 1.1484604 4.153673 6.014911 2.1203961 1.7626119 0.13529822 -0.75356877 1.346754 3.654343 6.8339524 3.0187676 -0.8501889 2.9608839 -0.753156 2.0425258 3.561694 4.283889 -1.4681752 -2.5276027 -0.62692386 1.1480702 3.497953 -3.487842 -1.4577743 3.8944793 -0.17783707 1.0166707 1.4285984 -2.4517593 6.439409 -6.75284 -2.9398997 -3.2695096 5.1569304 -2.4350162 4.7357974 0.37473017 1.5821285 -1.2071099 0.110008925 2.3503006 -1.685981 2.8670828 0.43247604 -7.2649736 -5.966811 1.2063577 0.6969185 -1.9226117 -1.9434179 5.407835 -1.4099674 -1.6608789 -0.5388866 -3.3941815 -0.34931093 5.9368377 1.9327635 -2.3985314 5.022848 1.0638583 1.3677866 2.575257 -4.081649 -0.9590732 1.6743209 -1.8205785 -4.0973663 0.8235316 -0.14286734 0.33426487 -0.8874631 3.6963122 1.8710052 7.077871 -4.2896094 2.050216 0.71945906 -1.9669645 2.530779 7.471734 6.5619564 -1.256989 -2.8711789 0.63074565 2.5578194 -2.6828966 1.3872607 1.7987735 1.2839799 5.8827863 -4.540369 -4.402502 0.9111551 6.3631983 1.7811573 7.371302 -6.6442785 11.543461 -4.649384 -1.905554 -11.896622 -2.3447838 -1.9846075 6.3157883 4.2355475	N-acetyl-beta-neuraminate is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-beta-neuraminic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-beta-neuraminic acid.
6439171	-0.7240577 3.7917445 -4.384833 -7.0509706 -4.915279 -3.909729 -6.533965 5.151835 -3.3536642 5.9624467 7.6944833 -7.8157506 4.2643557 10.389494 4.751522 -6.188483 6.372863 0.37334597 -13.652572 -2.6555867 -1.4830332 -4.2247086 -3.615829 -8.996061 -1.7258894 -3.1072655 2.3005588 14.69092 -4.8493958 -5.966509 -1.9558046 -0.49576256 4.1436925 2.3184953 5.646461 5.7786946 1.6712863 3.310507 0.062860504 -0.91383004 4.12688 -0.7574487 1.3178647 -8.237085 -6.055043 1.8354493 4.7150984 -1.2772223 0.6142395 4.2729235 7.5262585 -3.2361002 7.041545 8.980531 1.4095503 -2.260658 -4.3889766 -6.2588253 -3.9716372 -5.045363 3.7355978 -3.5182416 -0.018022649 8.10863 -5.089683 3.453464 1.194216 -0.9138334 3.740118 2.2162178 4.166273 2.522995 -8.641178 0.53773344 -2.4872007 -1.0221596 -5.1497593 5.6749873 7.5347743 1.3126795 -3.1331768 -2.4940598 -0.97943676 3.8369548 0.07013869 -0.4601906 1.9791502 -3.2298949 8.074778 -3.6075873 -2.420062 -0.9169198 7.0389953 0.30625686 0.19022273 2.156478 3.4419053 0.63134927 -1.3099456 -0.70633477 -0.39425972 -4.3075714 -8.766358 -3.4696727 -0.39509973 3.6818752 1.2100302 -2.575221 4.1309233 2.2090507 -2.4815824 -0.07006901 -9.873186 -3.5570948 1.59608 -6.5648565 -0.7761332 3.233226 4.9555044 12.061602 5.929291 0.5847671 3.6618705 2.4311867 4.759545 -12.645413 8.253549 7.729111 -0.9330973 7.0854907 7.6087627 -0.43815053 -11.757929 4.56885 11.646402 0.18719493 -1.708611 0.57294834 12.567452 11.198329 -7.1463566 -1.0663583 -2.4678872 7.877217 9.08694 -18.030966 -3.0213885 2.508225 -12.021582 1.7302241 0.7506195 -3.1221888 -18.692858 5.780529 1.6279137 -2.6565142 6.088824 8.02031 10.697922 -9.100603 -10.476224 2.7074416 -4.9203 -8.999571 4.98648 -3.2741394 6.22196 9.39893 -5.8436756 -0.26585305 2.1691084 6.308985 3.611232 2.2380452 -2.8665388 -3.6356533 9.210881 6.8355136 -6.4731417 -3.070658 5.150073 -0.6226228 -7.9845247 -1.9157715 7.5638285 0.6091918 -7.216695 3.571716 -0.9745931 1.163067 4.7169323 7.3215623 2.8402522 -3.586536 -1.4990551 0.34665293 5.307346 -1.3750193 0.43903857 3.1010985 1.4797921 -5.0862045 3.2710605 4.2935805 -1.8732538 0.52357817 3.3067448 -5.829736 6.234178 1.064275 -4.5234175 7.354007 2.033753 -3.5715108 6.137086 -0.7822518 2.0545738 1.285543 2.9312315 -2.882846 0.8980254 0.51136017 -8.351487 1.0340414 -12.497105 3.9292715 2.7106314 -1.1662276 1.0541414 -1.4028236 2.2496145 5.7792015 -0.9728555 -5.250321 0.82069933 -0.08204435 0.2822386 -3.401443 -1.8081108 -6.055318 -0.54309374 -1.9612123 -3.4120662 -2.5504596 -2.1046853 1.7960153 2.9582329 1.47624 -5.6233306 6.7807226 3.6242075 3.13018 3.4747932 0.28118247 -2.301108 -3.0880096 5.696311 -6.991984 -0.89266694 -6.154013 -1.6274966 -9.49275 -7.669756 3.6907196 -5.5556345 5.922672 1.3314774 3.2038865 2.981831 1.9587195 -0.31811333 -3.9407125 3.3346064 8.68717 5.4390163 1.4482888 1.7165489 4.8356113 2.3363872 -1.7236779 -12.860714 3.384777 -8.451251 2.2602875 6.0091763 -3.2999325 1.2940782 -0.21999687 10.065508 5.7806063 6.4605103 3.4008508 8.914673 -0.82505786 0.4735781 -6.8447714 2.3427978 4.1781936 2.2857225 3.017583	Aurachin C is a C-type aurachin that is quinolin-4-one which is substituted by a hydroxy group at positions 1, a methyl group at position 2, and a triprenyl group at position 3. It has a role as a bacterial metabolite, an EC 1.8.5.4 (sulfide:quinone reductase) inhibitor and an antibacterial agent. It is a C-type aurachin, a member of hydroxylamines, a quinolone and an organic heterobicyclic compound.
122198273	-2.2757456 4.7573333 -3.375201 -2.1261046 -4.073668 -5.409289 -5.645917 0.29940224 0.9537028 3.2854345 3.8647537 -6.426611 0.155605 8.352767 2.2922819 -2.0034995 3.3083544 -0.5200021 -10.678233 2.3000891 -2.7492476 -8.931319 -4.047172 -1.0910448 -2.9452114 -0.53990823 -0.921384 7.166498 -1.6716329 -5.5042315 -0.6662401 -3.8759973 -0.18353342 3.6924815 3.0968814 4.512795 -0.903949 3.0150104 -1.3314296 1.7631179 -0.20459977 0.481189 2.7570386 -5.1665726 -1.5185757 -3.425077 0.4666452 -1.1489555 -0.25793365 3.2186606 5.4370813 -0.9991362 2.408928 2.7822268 -0.33764625 1.72598 -1.0071739 -1.427606 -1.0151205 -1.8595018 0.7286341 -3.7721825 -2.4473789 3.7019014 -0.9466656 0.18637513 4.45124 5.3812633 -1.4161755 1.3378481 -0.32746476 1.7302673 -4.3876796 0.23592934 0.4899003 -1.3838927 -2.7678192 7.3501577 3.8626716 6.5773187 -0.76696676 -1.5501262 1.8840398 4.603595 0.51959 -3.2320852 2.9760535 -1.6367483 8.753178 -4.070727 -1.3627588 -1.4278138 0.49339926 -1.7489772 -2.7685184 4.2452917 1.1945053 2.9133635 -3.9800775 -0.7518795 -0.5830934 -5.618473 -6.785254 -2.5909004 5.10734 0.20536517 0.84799933 -2.7591088 -1.313674 1.759364 -3.8128371 -2.0592031 -3.3497114 -2.4700599 4.433571 0.39581466 -0.44783252 -1.1579105 2.7310412 4.209366 1.5091479 -0.837454 -4.194842 0.06578551 3.4434838 -5.7710013 5.2777357 3.6417408 -1.6196904 1.915129 5.1242895 1.0755358 -3.9702032 -0.96106434 7.7811823 2.2423697 0.4904807 0.9111723 4.37887 5.5372095 -1.1362865 -0.5691416 -3.8624098 2.7161798 4.012096 -4.8042836 -2.711818 0.1102785 -3.1831415 -3.0349984 1.6052238 -2.7221882 -11.091177 3.0309289 -0.31397948 -1.2823769 3.9731724 2.8871355 0.53501683 -3.703089 -0.16286634 3.7455423 -0.3751566 -3.961116 2.3642876 -1.5000982 6.861463 1.5173125 -4.834407 -2.9793453 -0.9150127 4.100395 2.6056607 -1.7564473 -1.3633428 -2.8219185 3.305896 1.9753515 -1.770462 0.033528626 -0.041333057 -0.14362966 -7.9593515 -3.4717662 1.6755527 -0.5708791 -8.580241 5.88366 1.6938121 1.7127931 3.8397584 2.56076 0.06831177 -2.389397 0.2698847 -1.3060805 5.7325363 -0.5279168 0.20099452 -0.10125952 -1.3231022 -4.5012674 -0.88075006 3.8778992 0.55657166 2.0597517 3.479679 -3.7723646 5.0282235 1.751749 1.6027905 4.281316 1.2939717 -2.2420402 1.886374 -0.13293931 -2.3658247 2.1986322 -0.1748457 -0.5047407 1.0014285 -4.513386 -0.5631431 0.96010107 -4.379777 -2.0939004 3.4611402 -0.6561812 0.6270142 -1.6490265 2.1090984 4.5578275 3.4424407 -4.9199924 2.136219 -0.6717633 0.13553339 -1.1506293 -0.70690167 -4.802661 -2.9953592 -0.7256695 -3.8088408 1.0808688 0.26440588 -4.217843 0.14296092 0.08815546 -3.5710077 -2.9948266 3.7039804 1.5483431 -1.8793477 1.5592005 -1.8463039 -0.41089246 3.2577007 0.62051094 2.4166942 -1.2349828 -1.7358842 -3.7394645 -3.203618 2.977513 -2.3627346 0.20390038 2.65222 0.50934535 0.21633016 -0.6818074 2.9552236 -1.9977033 -2.351287 6.2719545 4.781969 -0.61393994 2.1663113 6.124349 0.35155484 -3.4222403 -8.036592 -1.6056011 -0.9143189 5.962204 3.6198666 -1.6771533 -3.7462623 3.1191752 4.14371 1.2565424 1.3409288 2.5761597 7.0324535 -0.58804864 -1.6018648 -5.4994454 4.1100793 -0.53565705 -0.43579456 5.0472574	Azanigerone E is an azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and hydroxy substituents at position 7. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a cyclic ketone, a polyketide, a secondary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
14900	2.1961315 5.3821583 2.3578131 -6.8713913 1.0134976 -5.299559 -2.9407136 5.2428236 -4.2186127 3.1261575 5.267339 -7.2273355 0.07389119 -3.574753 -2.1316597 -3.2737222 -1.0171834 4.4542317 -9.337275 -0.06571604 -5.306467 -3.551749 0.18434133 -11.253728 -2.3504245 5.6421413 0.70358586 6.7163367 -5.2398934 -5.1876907 1.4787892 -5.2623672 -2.1140585 5.193904 6.1675606 5.310969 -4.646483 12.761484 -1.9881899 6.1351085 -2.8903189 -6.696967 -0.9680425 -2.8714604 -8.505081 -0.3331551 -2.5962565 4.425083 -0.75727564 7.5955396 6.548742 3.7267582 5.0780606 4.652856 4.3873553 -5.940013 2.490194 -0.5032247 -0.09546186 -3.0304477 -1.6966257 -10.343524 2.2522125 11.402284 4.919828 0.3643248 0.5870991 -1.7606475 3.279738 -0.50177425 -0.5999488 -0.6924287 -4.4049134 5.3463635 -2.6665998 0.0994657 -1.8043758 5.9961905 1.3550546 2.024427 -6.6492934 -1.9646573 0.49585563 5.9842925 2.7296538 -0.76611227 4.3422422 4.480451 12.1952715 -5.2321167 2.2888503 5.069342 3.944467 -0.72396773 1.2313281 -0.1502155 1.8376682 -0.15032658 4.790053 6.092599 5.3520236 3.5814078 -4.9450364 -1.5532238 -7.756267 3.8408062 0.76452327 2.2201972 2.449019 7.7593803 -3.7732756 3.7632966 -7.250917 -1.7854855 1.9815967 -0.7931154 -2.3521242 4.065292 5.3569827 7.688432 9.818036 3.6194856 -7.2932177 -1.2795544 3.2013822 -12.272255 6.5150547 9.878183 1.1355858 5.7945166 9.961444 -5.1925535 -4.179858 4.775203 7.4836664 -1.6107588 3.2020307 3.2373352 13.185015 0.052901395 -7.259297 0.66687846 -0.30609882 4.588733 11.37751 -14.360861 -4.361319 10.135761 -7.469787 2.3177688 3.585993 0.51593965 -6.8411484 2.7330332 -4.6912465 3.6798246 6.9139066 10.363943 14.170603 -1.2036676 -9.896447 1.3777354 -5.422058 -6.955882 7.0874143 0.7947145 7.758745 7.6303983 -5.0439005 7.3929358 4.568578 8.54196 -0.76359457 0.30981818 -2.9185185 -0.32252127 13.254826 6.154343 -11.249486 -12.01961 0.75783795 0.722929 -5.5524807 1.9871413 6.5384007 3.8407965 -1.3199351 1.4531333 4.858675 7.863076 2.3492544 11.823568 -2.552505 0.20204523 -0.3368224 0.9355731 1.7823248 6.6995816 4.1180234 1.5714984 -6.0303507 -1.1718985 3.311673 4.4090014 2.00508 -6.8460984 0.29923522 0.40283298 -0.14910969 1.9394431 -3.1788106 -0.8984296 4.54473 -7.8957896 -0.5093731 -0.034221098 -6.627189 -1.8737383 8.9031515 -3.6421068 -2.9444401 5.5435724 -4.4284506 5.703384 -16.920837 1.5661784 -4.571236 2.022631 -6.0035734 6.2634573 0.9283353 2.409695 -4.8169365 -5.1853185 1.2482036 0.47242582 10.848365 0.6647699 -5.2887216 0.1130832 -0.45360208 -2.6608727 3.6249127 -2.7552967 4.888788 2.9244335 1.5692209 -2.0735655 -3.2758725 6.7835507 5.87594 -0.17923513 -1.4237802 1.1491318 1.4818515 -3.7265298 5.6044416 -7.5155306 -5.816814 -2.9015079 1.6085029 -5.8959 0.38607353 -4.3166265 5.4374733 -0.386617 0.41161248 -5.846792 7.1460953 -3.7260265 -3.8442583 -3.0684507 0.6977031 2.0448484 2.8195815 11.225636 -4.210922 -5.316767 6.634669 -2.9271674 -4.779421 -0.94012105 -2.51307 -2.0554333 8.9861965 2.8478487 1.6324877 -1.0591407 6.4601774 4.738609 8.01833 1.8224118 7.57268 -1.1737229 3.5319574 -8.403816 4.083438 -0.98097956 4.5405765 5.5548835	1-monopalmitoylglycerol is a 1-monoglyceride that has palmitoyl as the acyl group. A natural product found in Neolitsea daibuensis. It has a role as a plant metabolite and an algal metabolite. It derives from a hexadecanoic acid.
195049	6.143901 8.9170685 3.324637 -10.4709425 7.07331 -9.100534 -2.3645368 10.708733 -8.918694 7.2311974 12.112825 -14.950603 3.6882207 -2.136802 -2.2529538 -9.180334 -3.368763 8.609944 -20.912582 1.0599039 -10.159603 -9.423557 -2.3959746 -21.270912 -8.058568 14.975411 -0.32886788 17.635311 -10.845262 -12.812526 -0.3813688 -9.552342 -2.0594468 11.492835 13.43135 10.843204 -8.682799 28.852137 -2.5128226 11.725384 -6.078875 -13.784551 -2.5288582 -5.955175 -21.38108 0.12192659 -0.21609679 3.2964723 -0.77679574 9.139798 15.73749 3.923879 12.063147 9.129881 12.486945 -13.916121 3.1404874 -3.7287395 -1.27009 -8.050717 -2.9453204 -20.696432 4.980258 24.434057 8.284642 3.1764922 -0.48896 -4.0543547 8.28386 -3.8085046 -1.3950448 -0.9153904 -10.8038645 11.660468 -2.178076 2.6304157 -6.973304 11.228537 1.9685538 5.6806455 -11.954484 -2.872898 0.34864146 12.661429 2.8658724 -1.0979458 8.926732 6.566321 23.449312 -9.890351 1.2130606 11.193458 12.367609 -2.6643958 -1.384354 0.0020039976 7.9675393 -2.06253 11.655777 14.004274 11.2883005 9.891543 -7.2688193 -0.88200176 -19.2724 8.208515 4.2534556 -1.3307524 7.843552 20.471767 -10.450085 8.340481 -17.678127 -2.2639844 5.3926477 3.7321296 -2.4564693 6.573776 10.988748 16.199917 21.360538 5.877441 -16.297768 -0.459947 6.624194 -31.927773 17.648792 21.71711 3.2119637 14.839548 21.592022 -13.763089 -9.561035 9.860539 14.452946 -1.3301028 10.113698 5.932036 27.057161 1.5154604 -12.137182 4.2296324 0.20093733 9.519874 24.37648 -27.996517 -8.05576 23.509602 -16.39626 3.8945882 8.978716 0.3912173 -17.01193 5.140677 -11.916176 9.599158 10.980486 21.88285 28.774984 -3.2083247 -18.895004 6.558556 -14.063034 -13.669434 15.804286 -0.9933188 12.9434595 19.879932 -9.933017 14.158431 11.472024 19.628626 -0.27021077 3.2989936 -3.988718 -2.0977094 30.609331 9.386355 -21.164808 -23.532225 2.9796894 3.0998173 -9.588903 -2.0469337 15.0244 9.216647 -6.566873 2.954374 7.5956655 15.230299 8.747332 25.874754 -4.2619157 -3.362691 -0.9810764 1.8468087 1.5863111 13.597958 8.192168 2.8976743 -14.956263 -4.2450967 7.309553 7.5167317 5.6123223 -11.334006 1.0601127 -0.26642603 1.7865131 3.9431338 -8.36916 -1.8622382 8.50235 -16.043034 -0.16483855 1.2070508 -13.1279745 1.4017429 19.371908 -4.9595127 -6.28051 9.79437 -10.446061 7.3378596 -33.020008 0.98707926 -10.26627 0.21734782 -9.065041 12.25736 4.217402 6.8999405 -10.928071 -10.167584 2.3497534 1.9977458 21.964615 0.17006823 -9.4489765 1.5359787 -0.91732985 -4.435927 6.9450245 -5.93726 6.843559 3.9165485 4.669075 -4.6054783 -6.1123967 11.336712 8.976763 1.2609814 0.8817656 2.6991172 2.4803007 -3.43688 9.68963 -15.029227 -12.7312 -9.692151 4.683622 -10.910991 -3.0103683 -10.743274 14.633196 -0.8050088 2.5347176 -13.828334 14.121798 -6.543021 -10.802082 -5.27615 7.1633563 3.9889348 5.5069118 19.987738 -7.901512 -10.708719 12.376827 -8.925638 -6.4705763 -4.66003 -7.8237023 -3.4091225 15.719536 5.514571 5.4818606 -1.9156253 10.739312 8.235472 17.508411 5.0467944 11.82202 -2.7713633 10.372094 -14.944852 5.7784233 2.7808087 9.192167 11.235102	Palmitoyl sn-monothiophosphatidylcholine is an sn-monothiophosphatidylcholine in which the acyl substituents at O-1 and S-2 are both palmitoyl (hexadecanoyl); a chromogenic phospholipase A2 substrate that contains a palmitoyl thioester at the sn-2 position of the glycerol backbone.
86289669	-2.2049677 10.407322 5.6191673 -0.29722512 2.9044495 -24.962706 1.1874456 0.0472039 14.915971 5.0378613 -1.7148952 -7.229135 -13.370325 9.870505 5.6533885 -3.3290572 6.5497026 -9.743821 -31.59557 14.258248 -7.2753143 -17.65744 -14.081589 -7.218961 -12.154545 3.6732209 1.5131916 7.652877 1.6582904 -6.8564167 2.7662654 -1.7517685 4.0176163 11.077332 22.451565 -0.57397956 -6.9479775 13.702303 2.0729897 -0.17566913 -14.619612 2.7990682 -3.0667653 1.8731306 -4.553683 0.6563245 -1.5699866 9.292964 -0.70701504 26.684336 7.696699 -3.8289201 11.94232 0.31011364 17.525808 0.18995354 -3.9449668 10.421328 -4.4431357 -3.9332902 3.1894534 -9.299721 1.8520619 7.3969464 -6.3738174 -1.0944575 4.2419314 4.971585 -2.0617757 -9.227196 0.8475073 6.7384343 -10.690963 6.291942 0.2924681 -7.721729 -19.735775 15.819099 -2.116743 3.5322669 -10.52048 -8.851373 -5.9522743 3.6501317 6.272172 -1.8107736 11.975836 4.171864 11.061874 -5.2926807 -1.228843 -0.70405895 -1.2874094 2.1481326 -1.9778477 -7.6618 9.493822 3.8327258 0.7904589 -2.8037093 11.771747 0.43155855 -16.244814 -0.47055218 11.356213 5.9222417 0.88462067 2.498815 2.803421 5.7963047 -9.200579 7.8980355 5.4802237 -3.3189664 19.091341 -12.189517 -5.901109 5.333964 12.910936 10.34996 13.0880165 4.730831 -17.014898 -3.8612459 6.1457515 -25.758926 19.530573 9.856483 -15.430951 10.260114 0.8995801 2.9813826 -12.928516 19.723825 27.139423 6.663093 7.323331 -3.447442 18.809969 16.824469 -11.73711 1.031743 5.582682 5.182314 28.264536 -9.347548 -11.391026 21.64119 -17.530867 4.295651 13.44883 5.7627635 -10.626712 4.1301966 -2.2224252 9.935082 23.959608 13.433818 24.669737 -5.422683 -22.228806 1.1713006 -10.792966 -1.3921777 8.388446 -3.2251143 36.34815 8.797379 -11.572412 0.5912688 10.331764 13.850875 10.11673 -5.1864605 -3.5840478 0.88803244 16.205618 14.34326 -4.984048 -3.4958167 -13.4732485 2.9179544 -12.499212 -1.2054241 3.1356726 -4.063082 5.7038274 -11.031974 4.149889 -1.3445779 9.173765 7.9334803 1.959339 8.466209 -0.22884935 10.24011 1.1431297 2.1418855 2.9814622 2.5107243 0.8848196 -1.9486586 7.763334 16.855875 7.4251065 -2.0744894 -5.2502007 1.1131561 -1.4405574 10.822474 1.8741491 -3.254343 -10.355409 -6.717903 -6.9893136 10.4223995 -3.0212753 0.62556857 6.045383 -8.561477 -3.3234572 -2.716052 0.4416216 12.141186 -6.363393 -13.301505 -13.109167 2.4842167 6.466891 4.8947277 0.49095172 3.5465398 3.6175306 2.5456853 -3.5049505 2.041545 16.32727 -0.3004073 -16.846321 -7.1987734 -4.5030665 -2.9434948 -0.41323146 -1.7392733 12.04059 3.194162 1.5590106 -8.921768 -2.2749727 -1.8093553 4.4254136 3.8658664 -7.895214 6.947536 9.586365 10.351771 0.031445086 -20.811338 -8.840946 4.235001 -9.07342 -8.32531 3.8443007 -1.4805657 4.644289 -6.474464 10.028533 5.5857654 11.303841 -2.1552727 -0.077881455 2.2289686 1.356896 -0.030973777 20.385384 19.532825 -1.3233339 -9.866699 8.485217 7.744843 2.3846946 -6.2059283 1.2379417 -1.5158223 13.8275585 -11.618437 -7.2038097 -5.4628386 15.223857 4.4006524 4.955481 -6.0780106 22.148218 -1.4708148 7.0603323 -17.878204 -2.4638038 -4.572194 9.832848 5.4692945	Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-O[CH2]2NH2 is a glycoside that consists of the linear trisaccharide beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp having a 2-aminoethoxy moiety at the reducing-end anomeric centre. It derives from a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp and an ethanolamine.
9254	-0.5463072 1.8929188 -0.6153967 -0.5898064 -0.26722902 -1.1985942 -2.153231 0.7607155 -0.88589585 1.417986 1.0519184 -0.7272924 0.10545969 0.7439306 1.3229587 -0.9631794 0.4003996 -0.04150237 -2.3345366 1.1684848 -1.3076897 -0.43429136 -0.81218773 -0.52217066 -1.170481 -0.21313018 -1.0507619 1.117915 -0.074153095 -1.7968171 -0.29692405 0.21718222 0.93290436 1.032195 0.65101236 0.66839707 1.4992461 0.5281381 0.40033126 -0.59080374 -0.82767636 0.923833 0.99170524 -0.43569833 -0.6297276 -1.2521806 1.9164032 -1.4809787 -0.6729181 0.5747431 1.9646828 -0.059587583 1.4383247 0.3077343 -0.2628065 0.46293914 -0.98890287 -1.2191184 -1.6559113 0.23681988 0.6879046 -0.79237753 0.41956508 1.1781756 -0.5076668 0.4704636 -0.2594154 -0.18837722 -1.6417354e-05 0.49545422 -0.7319361 1.0569181 -0.6950115 0.19497433 -0.72970605 0.5082801 -1.1520182 1.7324884 0.2364395 1.3436794 0.5089254 -0.29718828 1.4343538 0.10887265 -0.9772465 -0.26612535 0.8030134 -1.1706805 1.533896 -0.37432724 -1.0731361 -2.1636634 0.1299348 0.06819397 -0.09254755 0.060445942 -0.38977808 0.2159708 -0.6431756 -0.608873 -1.3214532 -0.83326703 -0.770788 -1.2248838 1.054436 0.60760397 0.41147792 -1.1598991 0.2359613 0.07762872 -0.15908018 -0.87782234 -1.17833 -0.9530653 1.388393 -0.96155345 0.32625362 0.46109122 0.9277069 1.1933575 0.042878017 -0.5114145 -1.3500125 -0.2509422 1.8782032 -1.777753 1.4021804 0.8755761 0.529922 0.3266903 0.9831455 0.1888225 -1.4017208 0.8236902 1.8029044 0.49038464 -0.26868835 -1.8270514 -0.084607914 1.3050317 0.045747653 0.44926172 0.048701815 1.2772487 2.3185825 -1.8078814 -0.34733328 0.48957658 -1.844089 0.15478852 2.3052366 -1.341203 -2.6535535 0.39374897 -0.05933608 -0.42760715 0.53290707 0.17622153 0.34389532 -2.3238525 0.18007794 -0.33289018 -1.2648271 -0.13733368 0.77005845 -0.7758396 2.9222915 0.8025571 -0.5182033 -0.673533 -0.25968826 -1.3803731 1.6532229 -0.052702885 0.85948807 -1.1566399 0.39887044 -0.26614702 -0.8585573 0.28754628 1.1615628 -0.23635066 -1.1087906 -0.47180772 0.8781603 0.61900276 -1.513875 0.92374945 -0.6995397 -0.21345603 2.343204 -0.7656414 -0.48642725 -0.39917743 -0.5176084 -0.73952264 0.9747915 -0.18678871 0.047719996 -0.18195641 0.41357398 -1.9379976 0.33946598 1.7569747 0.037773445 0.57846165 0.042738803 -0.47749934 1.5355363 1.324782 -0.042459443 1.7812965 0.9845768 0.61205256 1.4138857 0.7414147 -0.5452514 1.1781759 -0.6596253 -0.22783946 1.010698 -3.4169269 -1.17042 -1.0456978 -1.4838285 0.27295345 1.6546917 -0.98925877 0.8456878 -0.6456922 -0.03138414 2.2138336 1.5610118 -0.34957525 -0.39988446 0.3542665 -0.9902486 0.6520605 0.56829673 -0.5369165 0.04119064 -1.8868569 -1.9646025 0.6107472 -0.22105637 -0.70860124 1.4086533 -0.11333202 -1.9235584 -0.37499472 0.70152545 1.0554587 1.6432108 -0.786114 -0.6489932 0.8319665 0.724221 -1.3063275 -0.676242 -1.4440706 -0.89583266 0.23365736 -1.0603046 1.6082294 -1.5434113 -0.7599306 -1.7403777 0.05195372 0.26713252 1.7138424 -0.25329006 -0.52776325 0.98579705 1.3120625 3.04452 -1.4960928 1.0310018 1.0077264 -0.40985143 -0.20344713 -1.357838 -1.229647 -0.7471058 2.083152 1.114515 -0.84243447 0.5094987 -0.67825836 0.75214756 -0.4137001 0.55182636 0.9636263 1.2727752 -0.51708835 0.8878584 -0.86643267 0.30306566 0.23413756 -0.47461843 0.75674915	Isoxazole is a monocyclic heteroarene with a structure consisting of a 5-membered ring containing three carbon atoms and an oxygen and nitrogen atom adjacent to each other. It is the parent of the class of isoxazoles. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of isoxazoles.
1549111	-0.16721919 2.3169122 -0.74094063 -2.7942243 0.05781033 -5.707069 -3.0283089 1.5862244 -2.2085874 1.8316096 6.51485 -4.832368 2.7784295 3.938237 3.85804 -0.07280621 2.9323664 0.51942897 -6.606169 3.6047273 -2.2899823 -3.5536609 0.82547724 -5.4584045 -0.14008053 -0.427721 2.0390291 6.502166 -2.3905458 -2.4033132 -0.8065268 -1.0369735 1.8841889 2.7943687 2.243876 2.875578 1.9327158 1.7977674 1.0752311 0.38964444 -1.3140302 0.9695325 0.122344375 -3.1927888 0.05579329 -0.046446234 3.6720762 -1.8170307 0.09229658 2.9233797 3.6737125 1.04018 0.0710205 1.7572485 -1.1558242 0.7713328 -4.008461 0.048405975 0.049105994 -1.0353974 -1.099829 -0.7764777 -0.30922556 1.6256018 -1.2190008 0.20771798 0.6797991 0.8798276 0.36822957 0.038870156 3.2039514 0.23790048 -2.0022604 0.26751685 -2.1871514 -3.1136963 -5.076913 5.140837 4.5803876 4.7108974 0.562827 -2.5620294 -0.5219897 0.6519981 0.25930992 -1.7577306 -3.1105762 -1.451783 4.5759068 -1.819258 -0.2991103 -3.3406796 1.0347219 1.1749372 0.46610445 -0.07260073 0.8730462 -1.048352 -4.8072033 0.36188108 1.5439389 -3.2827914 -3.9562945 -1.2734199 1.6425129 1.251227 -1.1229842 -2.1408293 1.5810698 -0.8497964 -1.6886055 -1.5817983 -2.9214294 -2.2563567 3.7760668 -2.3762221 0.45946133 1.9045644 1.057189 4.5156035 2.6384833 -0.69924617 -1.5193969 -1.8637689 4.395373 -4.017805 2.828705 3.963982 -2.9555495 0.9286034 0.6648256 -0.26788634 -5.428303 -0.69344634 4.470349 2.9643688 -1.1509595 -3.4431002 4.1077886 3.95137 -0.84518 0.57034427 -0.20697801 2.1721845 5.478065 -6.428541 -2.5535629 1.4066434 -2.8120296 0.4751405 3.3099089 -2.1515605 -6.6974745 1.9170582 -0.59273374 1.4882585 2.2341185 1.0286031 1.443248 -3.9990354 -2.4578247 0.7119923 0.650608 -2.0171912 4.411138 -1.2659873 6.0718727 3.780152 -1.746373 -2.3521116 -0.41024995 2.7668083 3.0097532 0.14889312 0.1547887 -0.16624525 3.7186067 0.18788648 -2.8497624 1.1712842 3.2916877 -2.8697796 -6.4263678 -1.7688674 2.108881 -0.6776244 -4.283529 0.32504445 -1.4292068 0.72982824 4.3279243 0.85755855 1.7505064 -0.051087916 -2.2714772 1.6094056 5.12331 -1.2378354 0.5951827 -0.57881284 0.4572321 -3.3732688 1.600066 1.8922136 -1.0502232 -1.2414553 0.7853301 -2.365716 3.895386 0.2248477 -0.83477277 3.7108288 1.6842746 -1.4518002 3.418977 -0.4731624 -1.2371145 -0.23816007 0.6131979 -2.1789863 1.1392696 -1.4134766 -4.898856 0.6104006 -3.613301 0.7773255 1.3662484 0.6335576 0.4093653 -1.2003722 2.501401 5.212936 0.6336809 -1.3843057 -2.6497889 -1.1545916 -1.4464631 -0.3027447 -2.2029314 -2.2873228 -0.35079718 -2.055869 -1.601554 -0.06278944 1.1591532 -0.37791523 -0.5488232 -0.03525362 -1.9428048 1.5752767 1.8090969 3.830197 0.096983396 0.9931499 -1.8533305 -1.1715251 2.6183264 -3.0858862 -0.10344288 -2.9973707 0.2149642 -3.8996847 -3.6612096 0.26585048 -4.1761355 1.0006025 2.5965333 0.17718565 1.030931 1.1066592 0.817978 -1.5249803 0.5154208 5.4510055 2.2310166 -0.108271 1.5276467 3.2318926 0.94490325 -0.34050438 -5.444228 -1.118438 -1.3157967 2.7512991 2.2505994 -2.2178354 2.2575955 -0.3771296 3.033521 2.0933774 0.7871773 -0.10156267 2.2228417 -0.5202168 0.39291978 -2.4870794 1.7510762 -1.1209044 2.7602205 2.4332829	Cis-caffeic acid is the cis-isomer of caffeic acid. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a conjugate acid of a cis-caffeate.
129626730	7.800029 20.279722 6.26137 -8.305202 3.7226572 -25.49153 -4.381899 14.103482 5.496555 11.804547 17.31039 -14.725585 -2.1102326 8.682904 5.208052 -9.942587 4.2209926 -2.4543593 -31.473581 13.017145 -23.225456 -18.730581 -18.521667 -15.612324 -18.333076 6.5677614 4.3819275 17.257729 -7.68426 -15.512104 -0.6723239 -2.8004162 1.0898457 16.100567 19.949802 8.750118 3.5249748 16.72799 -1.3567171 5.973894 -13.619914 0.15191928 -4.631865 -8.43735 -16.397984 1.5363013 9.120597 -0.10574816 -4.09247 7.700544 23.054739 -1.23756 12.027222 9.831255 18.629868 -4.049193 4.441163 -1.3961039 -9.458404 -11.830497 5.100252 -12.041197 10.174838 13.3298 -4.238039 -0.4447702 9.528755 3.1251953 3.9345293 1.6474161 -0.16078754 9.910898 -20.4932 5.367968 -2.717013 1.3745093 -19.762262 6.4077864 6.1630707 7.9682255 -8.432383 -10.446521 -2.3658226 7.861806 2.8000665 -4.3625054 12.747234 9.167346 16.362629 -7.5906277 -4.929002 -2.9018934 4.384974 3.8835878 -8.353233 3.5842109 14.720561 -0.3522644 3.34792 3.1420615 9.654552 7.369033 -10.060927 -1.9666821 -1.3784889 -5.5751786 -1.7483015 -1.4644878 6.1087675 20.783741 -18.195272 -7.952025 -11.705784 -1.7568412 15.71184 -0.07344675 -2.596492 0.6900606 13.831161 12.214935 17.923954 -2.6964903 -25.110924 -0.42011517 11.286659 -22.366014 28.925282 16.797955 -1.8796363 18.675812 13.032333 0.56284374 -18.353714 17.592346 23.641932 1.801549 6.7363696 -0.46321186 26.609594 14.037189 -1.5264711 -6.8004413 2.7644339 16.45106 26.432932 -22.65501 -3.8950896 24.490866 -19.910456 2.007256 13.462082 1.069318 -23.427353 1.7430309 -3.5325136 3.723236 17.093071 19.28676 20.409235 -10.805626 -12.028231 2.6826289 -19.225243 -11.685664 7.250859 -12.134861 27.39728 10.674011 -17.775158 -1.670449 5.209497 12.917816 10.786403 -6.8563113 0.3455994 -7.9041395 23.157799 11.685569 0.51854134 -7.802855 1.7798995 -0.68801403 -7.508857 -2.1563122 10.903027 0.16604279 -3.188502 -1.7497034 4.005864 0.36758792 14.666999 13.072207 3.1812005 -4.508132 -6.4664106 3.3461776 3.3835845 -3.7161222 -3.6498141 -2.4128668 -8.31994 -9.144031 11.345704 17.774569 2.444227 4.5344934 3.6059005 -2.0386772 14.276254 13.266294 4.3963785 1.0884153 -1.8680604 5.999268 -1.4388611 12.231359 -4.4137745 8.085921 12.614896 0.5335809 -2.6689796 -9.693768 -8.173443 6.7062654 -16.54491 -11.254889 -3.6750658 0.7718655 0.17963259 -0.90182364 -0.852867 14.706785 -6.1624947 -6.296282 3.9108024 0.87059426 16.720564 -5.0699167 -1.4115372 -5.09439 7.0247073 1.2882247 -0.42004043 -7.1137753 13.4058895 -1.1561167 1.77813 -5.766995 -3.5524733 -1.7883365 13.894135 7.8642745 5.70249 0.58242965 -3.3291788 8.2322855 4.1643653 -17.88434 -3.142758 -1.5816598 -0.74531054 -7.338882 -2.8542368 -2.1366856 6.559127 -2.956801 6.0353756 4.692709 10.1169815 -7.302579 1.3862953 5.571686 12.661045 -0.5758912 24.456924 3.848109 0.8437781 -12.971244 -0.61486036 3.2772875 2.7407634 -7.0676737 -9.137752 2.213842 14.500356 -9.066343 -1.7786722 -6.5557723 7.820432 -5.2577195 17.877527 0.6325737 15.75348 -9.691789 1.9132868 -18.084902 -5.8988395 9.062412 6.358341 6.9151235	2-hydroxyisovaleryl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyisovaleryl-CoA; major species at pH 7.3. It is a fatty acyl-CoA(4-) and a 2-hydroxy-3-methylacyl-CoA(4-). It derives from an isovaleryl-CoA(4-). It is a conjugate base of a 2-hydroxyisovaleryl-CoA.
129011099	2.7101474 7.667739 -0.33811718 -1.7969613 -3.6768842 -13.673613 -5.0194826 -1.775891 5.7436137 4.942636 7.0931277 -7.529108 -4.684037 14.9675455 4.0731497 -0.04121171 9.616241 -3.1400502 -16.105066 11.233611 -7.302186 -9.871469 -8.537855 -5.850315 -7.8446517 2.2154799 -0.08915962 14.16012 0.84791315 -4.1443543 2.048707 0.15843183 3.7795553 8.641664 13.261421 0.8595935 -1.4624709 6.177657 -0.9862191 -0.12713346 -8.733691 4.5865355 5.388084 -2.993696 1.4928292 -4.957357 4.6117134 -2.721189 -1.9943396 10.884666 8.42078 -4.6261425 6.708583 1.6673828 6.6929164 5.8404436 -2.9349246 4.377354 -4.6884317 0.6442566 2.2979264 -4.583645 -5.592451 7.3676157 -3.97098 -1.8168392 2.898475 5.1175437 1.1228603 -3.69669 -1.2858254 4.168232 -4.87176 -0.066426694 2.7766268 -8.3509445 -11.534321 14.099358 6.201922 7.3758626 -5.052572 -8.563098 -2.8595772 5.305614 4.2197523 -6.566721 2.844599 -2.5269275 13.314254 -6.1657877 1.2824824 -4.2957835 -3.822791 3.141576 -2.4082665 2.4974663 2.481955 1.4975293 -3.2225776 -3.1973362 3.878201 -11.699133 -12.805938 -1.2004921 9.165594 4.9238772 -5.268579 -9.106791 -2.6772974 6.692385 -8.599864 1.9120947 3.8092248 -1.5355378 13.526875 -8.992168 0.0353851 0.90497005 8.292782 8.091762 6.933748 2.051685 -7.7301807 -5.061348 10.906796 -16.806759 14.356738 7.1919146 -9.217418 8.960601 3.2451484 2.7464027 -13.896399 7.277218 17.42715 7.046947 6.8203874 0.72740865 10.598073 12.137991 -7.6839776 -1.2303903 0.87238544 6.561485 10.65493 -6.421802 -6.6842937 8.307754 -7.1253815 2.2652264 3.8661275 -0.995312 -11.441545 1.6591262 0.903749 1.9129759 12.453145 3.0178182 9.373827 -7.7001715 -13.11633 2.3237598 -8.672369 -3.576974 -1.4979033 -5.594465 18.234629 6.1958666 -7.351741 -2.7955308 1.776897 5.063857 6.031378 -0.7873964 -1.4322912 -2.1021204 3.7692952 9.700624 -3.1225517 3.5186882 -1.6864903 4.598774 -11.560387 -1.9522918 4.711857 -4.307678 -2.1436286 -1.7576998 1.4766786 2.0195193 8.513577 4.627207 6.1824574 -0.56345475 -2.4857035 3.5166054 6.317323 -1.4623352 0.97959065 1.4792333 3.7871623 -3.271962 6.7020836 10.488082 5.7876825 4.5062537 0.22327179 0.43712202 1.9270134 8.122158 -1.1971279 0.3148578 -4.9850435 -3.9306219 3.5292802 5.249315 -0.53987414 -2.4941533 -0.13464886 -0.9874477 5.0764127 -9.27286 -5.5725794 3.0831418 -3.1482823 -9.540886 -0.16620594 -0.94672096 1.6255118 1.0797415 0.6722325 4.186208 4.9421415 -1.081052 -0.68578506 2.8288126 5.1614094 0.5726462 -3.9895658 -6.0147743 -4.5220394 -6.395406 -6.133117 0.8549707 -0.85103303 -1.5704169 4.0958357 2.4230816 -2.4206579 -3.8292415 3.0105217 4.9080777 -1.3595338 3.8506637 0.09346792 8.084912 5.361513 -10.902033 0.13025485 0.2775918 -7.9824066 -1.9689391 -3.407848 2.062526 -8.273788 -5.1682363 0.7753899 0.18664199 6.646575 2.0305336 0.5976895 -1.933805 -0.04948291 10.788887 14.014432 1.5740914 1.5458298 -1.9861977 -0.15941164 -3.751774 -10.421247 -8.688339 -3.3389246 3.3099349 5.5357804 -10.035693 -6.365703 -3.168988 12.555336 3.4627035 2.9431572 -2.8032143 16.842045 -1.9072367 0.62670183 -12.23659 0.38693216 -5.5490446 4.4323697 7.5078864	4-methoxyestrone 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 4-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-methoxyestrone 3-O-(beta-D-glucuronide).
53248694	8.659499 11.829806 -0.9396657 -2.3848958 -7.6454644 -13.81372 -4.6303663 1.5217539 2.9023335 13.000392 5.9844284 -9.198219 -3.5182052 16.998669 3.2703688 -0.8147931 16.773844 -4.0304995 -18.530005 9.733033 -11.161979 -12.07404 -11.344649 -9.514785 -14.042477 3.17303 4.705314 21.09438 -1.1376016 -5.618859 0.69435126 2.6921904 0.589928 12.908475 21.610765 0.51931894 -0.92792654 6.2367706 -3.8657124 1.4554464 -9.139867 0.022278309 10.095087 -1.3764322 -5.5551558 -3.4397583 3.236543 0.5589249 -2.6964514 12.290103 10.634879 -2.6853063 9.076772 1.3471838 8.930135 7.4953966 -1.9570378 7.801887 -0.36495686 -2.01272 7.8980813 -11.017988 -3.5549512 14.6303215 -3.7109497 -0.47588655 4.4722204 5.8612 3.1284213 -8.741542 -0.20500927 5.3021727 -11.222752 1.2715278 3.8629158 -7.426991 -12.304778 18.102781 6.1968117 5.1583843 -7.818884 -5.0378346 -1.5343081 12.097788 5.5294394 -7.4806066 6.1585364 -3.6728551 18.340708 -8.898901 3.3576677 -2.6020381 -2.1103978 4.304548 -4.799668 1.9409348 3.1956236 2.791804 -2.7815425 -1.0367855 7.530466 -7.8707094 -13.617804 1.3373492 7.7455754 7.822901 -8.960669 -0.81093246 -1.3093657 10.064485 -11.9582815 4.7412505 1.643071 -5.112796 8.157034 -10.95539 -5.4986744 1.7380111 13.486208 13.726548 8.158659 3.6209855 -6.731607 -4.9536843 7.5755825 -19.579212 17.322119 8.519276 -10.444047 13.018555 5.0268307 -0.48149064 -15.973392 7.3039293 19.434072 2.681916 6.8144817 4.063638 15.950515 12.840697 -10.769016 -0.7673776 5.3046217 9.841435 14.113066 -10.717437 -12.089551 14.340294 -11.806306 1.1692476 0.38460454 -3.7485895 -13.38638 7.6144314 4.608599 -1.6219735 10.437431 9.803368 15.203769 -6.675373 -14.018304 5.2551637 -8.801864 -6.499138 -7.9467506 -1.6484545 22.277859 8.758189 -7.411809 -3.297427 1.2475154 11.575303 3.3030663 0.71622086 -2.7688127 -2.6804824 7.1328034 13.083828 -4.341125 4.0843616 -2.56081 3.8033998 -11.345562 -1.2224696 5.2114844 -2.3591785 -2.5118144 -4.957028 4.4192686 2.8396595 10.937302 10.529731 7.29571 -3.3377805 1.8196428 8.464357 8.004763 -1.2281466 4.9546986 6.920901 4.296145 -0.42186305 8.71542 12.012856 3.814057 2.516896 1.1560721 -4.629979 4.113781 5.9172015 3.6054177 -0.28951955 -6.3824615 -6.523669 1.6586084 6.0843067 -0.08757752 -5.5447803 4.3061147 -1.4284558 3.5658002 -5.159673 -4.366391 4.851643 -6.973082 -11.22486 -9.535665 -0.030614853 1.4332076 7.3027487 2.1056461 1.667398 8.220113 -0.077365406 1.2802265 2.6401742 9.294745 -0.587055 -5.71755 -12.984684 -8.211376 -6.080677 -5.803754 -0.67352414 -1.8045137 4.550047 1.3799905 -0.08439282 -4.9657903 -4.471065 6.7567453 6.7831764 -2.7907782 7.05238 3.6675239 10.103082 7.7647705 -12.655552 -4.647137 2.3418076 -9.31608 0.02175121 -5.2009325 -2.1234815 -7.6196485 -3.3475182 8.8035145 -0.7135282 10.095793 0.60673606 -3.709636 -2.5896082 -1.1254753 9.54798 10.582588 5.1338286 -3.3877163 -1.0759865 1.3981528 -5.57214 -14.545605 -2.9581258 -3.5471773 -1.1296319 5.143431 -9.855024 -14.027823 -6.04621 15.436782 8.640796 4.777002 -2.7821379 19.5583 0.6863911 -1.3126999 -18.372557 2.9628448 -2.8920164 4.8075876 6.8014636	Calcitriol 25-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is calcitriol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a steroid glucosiduronic acid, a member of D3 vitamins and a beta-D-glucosiduronic acid. It derives from a calcitriol. It is a conjugate acid of a calcitriol 25-O-(beta-D-glucuronate).
25271979	-3.6802516 0.5411703 -1.8061273 -0.4269125 3.457171 -3.6336384 -3.5967982 3.816918 -1.4834881 2.254845 3.6156607 -4.1552973 1.2357599 6.1234493 4.023712 -3.0942428 1.7835034 0.9651433 -8.39377 4.06555 -4.7962427 -3.2785695 -2.080484 -5.1004996 0.653299 0.5069313 -0.59082043 5.2737536 -4.86536 -4.3011556 -0.98068464 -2.4858055 0.36931542 4.590077 2.1522768 3.7786093 0.007995151 7.5259895 -2.611169 -1.7666385 -1.691878 -1.260249 1.7103952 -2.4093747 -3.7296789 -1.7449917 6.2332444 -1.3322338 -0.02157785 5.5299067 2.855551 -0.9436287 6.2987533 2.0226402 -1.016331 -1.639533 -3.5197542 -2.529463 -4.654258 -2.0959265 -1.6243558 1.0567201 0.84251064 3.0942698 -1.872907 1.8084472 -2.0070248 -0.6566327 0.33052528 1.6807983 -0.32709226 0.4821547 -2.6345353 0.3751759 -2.2683148 -1.0827526 -3.9703145 3.968402 6.4801455 9.146805 1.9535143 -0.46564668 0.89699066 2.816277 -2.4554079 -0.95435965 2.1326175 -0.40339735 5.1095514 -0.44307005 -2.155406 0.6927326 -1.1441299 -0.10742673 -0.09902327 1.3201137 0.9044234 0.055109024 -2.9611933 1.1318102 -1.7336782 -1.5688041 -5.7104917 0.13707149 2.2508554 1.193979 2.3939216 -5.764556 0.008767441 3.1980367 -4.6689124 -3.5826132 -4.587568 -3.0869887 5.684153 -2.3132637 5.8510017 1.7060872 -0.82937187 8.056598 4.229715 -0.15508007 -5.280257 -0.682348 6.0701556 -7.372566 6.6855083 1.7120389 1.2807331 5.581944 8.030752 -3.0444605 -5.956437 3.8808627 5.2417955 1.2515779 1.5412507 -3.7970414 4.797664 6.2184515 -6.0540795 -0.51005685 0.8108078 1.563846 6.8719754 -3.469535 -1.386917 3.5561 -7.9820027 2.7106245 5.921482 -3.0708933 -8.760338 -0.44605267 -1.6366343 -1.0223848 4.641028 -0.09135396 3.8156047 -4.6316004 -1.670866 1.1065813 -5.088591 -2.7340662 5.338152 -3.2384765 4.4474797 4.2852 -3.3002994 -0.99244463 1.2235334 2.4754527 4.5805845 -0.7423542 1.4256104 -2.7550492 3.9178813 2.1878808 -4.74074 -3.482939 5.1783257 1.5977193 -1.6932552 -2.2111142 3.9693303 -1.7197648 -4.6203923 4.132415 0.84356856 0.7983632 7.617438 1.6566949 -1.5625609 2.3284304 -1.9824331 -1.0722759 2.2062397 0.2965443 -0.4426961 -0.4044155 -0.59329456 -9.559423 4.843997 2.2397828 -0.8567912 1.1948265 -0.24268618 0.92110014 3.7062843 3.4081552 -3.8702946 5.4087873 2.3283267 -2.4177845 3.681135 1.4942226 -1.9709611 3.120207 -2.3308802 -2.3938558 0.234763 -5.2042027 -5.1441755 -0.5303265 -6.229059 -2.3120036 1.964953 -1.8597522 2.6715093 -0.9316618 0.2290473 5.339865 1.0356102 -0.9754781 -1.1575453 0.25560388 2.1063316 -0.6683203 -0.21140045 1.3932825 2.958912 -3.3995643 -0.7604836 -1.702691 -1.3218979 -1.3881919 3.7075648 1.3464655 -2.7366645 2.330492 2.8289616 4.8137755 3.7080324 1.6750673 -5.471353 -1.2870033 3.9697628 -6.914567 1.5360572 -4.6676574 2.3749554 -1.2778547 -5.112002 -0.6623807 -3.988544 -0.91473943 0.4981816 1.3134017 3.504052 3.4113781 2.1137502 -4.1488166 0.6976186 8.675511 9.230798 -4.8967166 2.392288 3.3545496 0.6658087 -3.545812 -6.212343 -7.914607 -6.143832 4.9645715 6.166386 -5.30521 4.205403 0.48772317 7.3355293 0.17886156 4.5500884 -0.589443 7.4528127 -4.0238094 0.8931835 -4.133105 0.041416585 2.9819207 3.7850451 3.4504833	Sumatriptan(1+) is an organic cation obtained by protonation of the tertiary amino function of sumatriptan. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a sumatriptan.
40473139	3.815042 5.8419137 1.3825219 -3.149047 -5.536101 -9.220976 -9.742869 -3.7449944 0.5647632 4.9180975 10.053156 -6.8195596 1.8716152 11.107241 3.7628784 0.72909313 10.176669 0.7362776 -8.2460785 7.3463116 -0.90197444 -4.609906 -5.801764 -3.6451278 -4.150666 -3.2488718 -1.3541391 12.241658 -3.9932866 -6.1127205 2.169411 -4.695233 -1.2368068 6.8270397 5.686481 -1.1154184 -1.5755582 8.164473 -0.49201837 -2.688085 -2.9174247 6.2599783 6.9266176 -7.8700566 2.4276536 -7.3290634 2.3688047 -2.4582105 0.5027658 2.9890087 10.122881 -8.310682 4.353301 2.4910302 -0.6650195 3.9408731 -4.40459 1.5767207 -5.859075 -1.8002316 3.8884628 -4.3906403 -6.8502846 14.780239 -1.6242931 -2.620559 0.86395067 0.10628145 1.7512891 2.4454365 -4.185365 0.40626925 -5.521166 0.8237822 2.6473846 -3.5310044 -7.0814548 13.29232 6.4467816 11.056434 0.0947765 -3.093483 -2.237099 9.744013 1.4070334 -8.032797 1.1872988 -5.0793505 14.356148 -3.8567412 1.4198518 -0.9575772 -1.1473414 2.5830255 -1.3975192 7.5283475 0.7719074 2.1430473 -4.059857 -1.7036307 0.5447724 -8.497578 -8.826169 0.32863143 2.713817 5.655845 1.1736351 -14.265896 -4.1460924 9.750841 -2.2739792 -1.6069813 -3.5257387 -1.5468508 13.222388 -2.3904762 0.5021299 2.6151528 5.450525 4.200894 1.5944462 0.3710057 -3.8810945 1.2888641 11.41673 -14.765526 11.612768 4.9849887 1.0555122 8.779861 2.9746122 -0.16080496 -13.044779 6.295471 11.776373 6.1586146 1.8462626 2.566882 7.749399 8.79382 -5.2348895 0.47357002 -1.2928549 -1.3239431 8.221403 -8.9581175 -5.641384 5.0408177 -3.1354554 2.8994658 0.6124601 -0.4927638 -13.0907755 2.1033528 1.7117174 1.7313224 3.4928102 5.245756 8.586238 -4.769339 -7.6428523 0.7043963 -6.8933163 -4.1092 0.035936773 -3.2660282 15.109028 8.785058 -11.782194 -1.9269698 3.3743713 9.112167 4.6094465 2.1395853 -0.50177723 -2.0079558 4.577059 8.993212 -6.795684 1.5237792 -0.27687633 3.3934898 -9.461125 -4.005707 5.9779344 -4.892477 -11.096988 7.814486 -0.7897888 3.6306987 9.148677 2.5989423 1.7308066 -3.137449 0.85137993 -1.1141968 10.249531 -1.7413634 2.6691756 4.89858 4.297749 -3.4495437 3.2975798 6.0360656 4.7151866 3.6176584 5.0535154 0.34261525 4.312706 8.339079 -2.5753088 0.7369504 -0.6501819 -4.623995 4.54181 2.2152307 -1.6908076 -0.2165207 1.41951 1.3719404 8.130964 -8.949862 -4.4725556 -2.5813468 -7.2008185 -4.6630473 1.6720958 -1.3813457 3.5519135 2.2825232 6.7349033 7.770772 2.9602313 -4.8878083 2.044351 3.6284864 -0.3880249 0.9067863 -6.3595705 -5.0481634 0.5650693 -3.140782 -4.5824475 1.5367682 -6.559695 -5.4217377 1.1360395 3.1466248 -6.329998 -2.869723 2.870203 5.5338397 3.3561573 -1.9627851 -0.1321798 3.8728397 0.36138868 -5.114722 2.6217875 -3.6150293 -4.214151 -2.2893305 -7.5554805 -1.3700607 -6.1513214 -2.3334894 -2.6346388 -0.6132057 5.0981464 0.68194014 3.5171437 -8.423142 -2.2157817 13.870909 10.269661 -5.412584 0.12461026 5.5225554 -2.9428797 -4.565376 -14.559606 -5.150373 -11.160751 6.4792395 4.481153 -4.1702757 0.62171704 -0.8338923 5.924131 0.7256875 6.086781 0.7758974 17.543524 -3.146598 0.5215356 -11.117602 0.6305162 -3.8659544 3.4356344 9.388907	Vindolinium(1+) is a vinca alkaloid cation that is the conjugate acid of vindoline; major species at pH 7.3. It is a conjugate acid of a vindoline.
71581088	-7.9276257 14.664902 -11.846486 -7.3298063 -7.0332294 -6.3371444 -21.121517 9.663774 -7.798094 11.275028 19.89804 -25.243372 12.880015 43.786327 16.200691 -11.530514 14.968113 4.286713 -39.15413 10.368711 -8.6827345 -5.83674 -9.296646 -22.34331 -9.099829 -6.1619196 -0.8648423 33.673866 -12.112995 -8.362791 -0.8041329 -0.8743646 14.058035 9.25226 12.625155 14.947712 9.765861 6.08278 3.4741995 -6.9458637 7.203989 0.22053093 -1.6838508 -18.567196 -9.404302 -5.8837523 23.717915 -11.6566925 4.401918 10.003254 17.602415 -10.398752 15.715102 20.230915 1.1998949 -6.801352 -11.867435 -20.902546 -18.945993 -11.550049 -5.234588 -5.390202 0.73522973 16.363094 -8.804233 4.9058046 -6.803315 0.6015372 1.7285995 10.249895 4.718867 7.306374 -18.44503 -5.766048 -5.6344085 2.3577151 -17.73849 21.47171 24.81344 19.251087 -2.2083812 -6.862993 3.816917 8.990668 -5.83972 0.9770003 9.570742 -9.961125 25.211468 -10.022021 -11.646984 -7.505053 11.677473 -3.8694153 1.7746122 10.6180105 4.261116 1.301633 -9.319946 -1.6324091 -1.6185647 -17.064726 -26.58148 -10.231594 10.201763 2.7842467 13.663417 -9.348355 5.2953944 8.627195 -2.2632546 -8.746721 -24.041517 -13.518312 15.715831 -17.667097 11.751549 6.512869 10.72365 28.179089 9.763094 -0.861844 -7.9374185 5.627841 17.913857 -24.70697 24.694443 13.751307 0.24432732 19.481667 26.029785 -1.4352164 -37.0357 12.772223 34.624924 4.923121 -1.6161294 -7.6971292 26.123653 32.76758 -18.889378 -3.5010254 -6.762891 21.940006 24.469257 -32.046696 -7.8314795 7.6674666 -31.731123 8.935333 13.57394 -6.215865 -53.434494 9.654779 -3.1477466 -5.1963654 20.980433 12.4677725 14.288221 -27.637201 -14.839457 5.2081532 -18.794245 -17.993698 18.615194 -18.939476 22.202253 20.514141 -6.5947175 -3.1034465 -1.630044 5.0861974 18.659576 -4.4365616 4.257989 -9.342116 12.818229 12.891479 -9.127227 -4.0747046 23.70837 -6.3493204 -9.055776 -11.618162 21.5715 -10.77059 -22.203306 14.871967 -2.783062 -0.51302886 22.944048 6.226817 0.4097597 -7.168317 -9.080295 0.9202066 4.8423686 -13.406972 -0.4681834 -0.17859 13.943241 -25.642836 11.025501 6.4533825 -5.1287513 8.27646 5.352717 -13.488501 21.66528 9.68673 -7.6915145 28.075932 12.744201 2.8189938 20.923939 6.4113126 0.2169306 16.518036 -1.8571007 -4.84762 8.601069 -24.163137 -17.63782 -1.5422302 -32.620808 2.619848 18.849619 -16.393532 9.772602 -12.550291 1.0988917 20.304947 3.66818 -13.42191 1.4830928 -0.9027804 -3.5776858 -1.4687307 5.685758 -2.0995119 5.801127 -19.693407 -12.537059 -7.3696184 -1.1377461 -1.65992 12.755349 5.2786255 -11.372223 13.108622 5.174186 14.136391 19.021688 1.5775733 -14.668647 -6.3278956 10.77951 -25.641254 4.6174645 -20.835869 -5.9700093 -16.96105 -26.365124 12.097258 -23.19879 8.191766 -1.552835 9.253631 3.84101 13.561182 3.411149 -6.404017 5.362818 28.14322 27.622343 -17.050205 14.425118 15.190567 1.738511 -9.038435 -26.985178 -10.122197 -28.878769 16.255861 16.567156 -17.131458 8.983389 4.5064 19.37472 -0.38257563 10.49868 5.1095657 23.634811 -12.063737 4.1334124 -11.193307 1.3129809 11.416573 3.6491992 8.816629	Astechrome is an iron(III) hydroxamate based pigment isolated from Aspergillus terreus and later found in Aspergillus fumigatus. It has a role as a metabolite. It is an iron(III) hydroxamate, a member of pyrazines and a member of indoles.
91859310	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076037 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.0562177 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.106868 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.627506 11.929899 0.50187653 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477345 -2.034885 2.149269 -8.80338 -8.832501 -6.0497723 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675826 2.2456665 -0.8849634 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127227 12.198043 5.784292 0.05041632 3.8765008 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763754 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465324 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275759 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.68873054 -0.170643 10.499933 2.9981654 -2.3677132 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.3952417 -8.576842 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Beta-D-Galp-(1->3)-[beta-D-Glcp-(1->2)]-beta-D-Glcp is a trisaccharide that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by beta-D-glucopyranosyl and beta-D-galactopyranosyl groups, respectively. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp.
14325177	2.2060869 3.6239924 2.0123446 -9.521933 2.8830051 -5.6497736 -1.8731844 8.251304 -6.5762377 4.168021 4.8797183 -11.276311 0.29735404 -4.8666897 -2.6859143 -5.574513 -2.8638525 7.4903336 -10.540646 -1.1412063 -6.7508836 -4.5018034 -0.37818718 -18.265886 -2.4013588 11.557416 0.6629769 10.238718 -7.622901 -5.9581194 1.2149065 -5.937954 0.26171756 7.428331 7.837593 7.614838 -8.094461 19.794025 -3.4467013 10.047126 -4.03023 -12.316403 -0.30903143 -1.6562 -13.241344 -0.2680035 -4.1424623 4.8063836 -0.930903 9.004795 8.017924 4.966863 7.3008933 7.5010376 5.735235 -10.081027 1.8257803 -1.7798663 2.1522195 -3.99939 -2.9397178 -14.035451 1.0759095 15.643952 8.282955 -0.07697439 -2.0534494 -1.2730134 3.479389 -3.2446327 -0.26341483 -3.0101104 -4.377298 8.570825 -2.6341903 -0.6768213 0.01569517 7.537511 1.1259897 0.9843303 -9.005363 -3.5711327 0.45091894 8.239372 3.1113791 -0.015438348 4.0901575 4.426361 14.92524 -7.534234 3.116292 9.468621 8.007607 -1.711903 1.5093948 -2.7575064 1.2406101 -0.7897155 6.2692146 11.079485 6.970249 6.7139072 -7.0000353 -0.85648406 -11.772458 7.610176 2.6061053 3.5859542 6.0048757 11.510191 -5.728623 9.652087 -9.592578 -2.3756208 2.0741234 -2.584669 -0.89945316 4.801092 6.7937117 13.638778 14.700265 6.2292304 -11.057472 -0.70396745 4.0319467 -17.755083 8.019001 12.71282 1.5858978 6.6970906 14.559612 -10.308269 -4.2608852 4.47438 8.42062 -3.2492628 7.1941085 4.061147 18.071768 -2.013113 -10.180574 2.5822256 1.4255686 6.819196 14.638528 -19.43373 -8.519375 14.892184 -10.806277 2.4569209 5.8007817 -1.0332471 -7.724757 3.8103137 -8.079117 6.2602077 8.790212 13.860891 19.360428 0.32899934 -12.779105 2.508288 -7.9532933 -9.589974 9.760299 2.212245 8.065747 12.733542 -5.118348 9.904441 5.315188 9.995572 -1.415275 0.43783942 -3.3925214 -1.3295196 17.724197 6.2783933 -17.35138 -17.182522 1.6293648 0.77800244 -6.4880834 1.8795446 9.520603 6.6341195 -2.5200684 0.5355138 7.139844 12.225596 4.267946 16.089758 -4.8019037 -0.11076662 -2.04407 2.9547331 0.69675153 9.798007 7.8157907 1.8490963 -10.68566 -1.453477 4.9257374 5.5955944 2.1536028 -12.295848 1.3341484 0.53865796 -0.17517698 0.5427743 -5.132369 -0.5401336 7.0192013 -13.287316 1.2478725 -2.8939857 -11.2333555 -1.8242177 12.067517 -5.48497 -4.813591 7.577605 -7.268161 6.6820087 -23.768852 2.4560623 -6.366955 1.2668128 -8.802781 10.575487 -1.1660303 2.1041062 -8.44765 -4.855975 -0.54392713 0.7035152 14.825441 1.6981927 -5.398976 2.82713 -1.5557532 -5.7950664 3.4992924 -3.068713 4.554329 4.6868434 4.1646647 -3.997934 -5.663517 9.465657 8.448568 -2.2764668 -2.3015306 3.2458308 1.6484426 -4.164882 7.776793 -11.292114 -10.130558 -6.3675804 0.757505 -8.673795 -0.09914206 -5.244247 6.7179804 -0.9687947 1.7110885 -10.255516 9.706088 -4.400592 -8.555239 -4.4099765 2.5161755 3.8593774 0.5178056 15.357979 -6.433825 -6.785472 8.586956 -6.6316147 -7.6558056 -2.280442 -3.410822 -5.42278 11.032656 3.9378262 1.8286718 0.45486593 8.952956 7.950509 10.708358 2.4569058 6.9873233 1.0671654 4.4871416 -9.733264 8.886029 -1.4184446 7.484615 7.7053666	Omega-hydroxyheptacosanoic acid is a omega-hydroxy fatty acid that is heptacosanoic acid substituted by a hydroxy group at position 27. It derives from a heptacosanoic acid.
2723873	-5.783474 2.4139416 -10.355009 -1.8215045 0.63733405 -20.888083 -14.032532 5.8246303 -7.534908 13.125178 20.50854 -20.69155 -1.6447649 14.508574 15.521355 -7.525794 1.2022996 -1.6615044 -29.34227 8.372908 -17.334238 -5.8038945 4.2094274 -8.840673 2.8401458 -5.8447943 -1.8239675 11.391925 -15.000096 -10.818961 -10.416762 -2.743572 2.4176097 11.3703 -4.963101 10.727304 -3.2684212 6.3336973 0.9223681 0.27575678 -5.139165 0.64316815 -0.8272426 0.19802608 -4.8712306 -1.0484636 22.485031 -13.682063 -12.300552 10.983016 13.463324 6.01001 11.848108 11.4174185 -1.0608652 6.517456 -19.2046 -3.17685 -12.056227 -3.9805777 9.649381 -1.1872295 -2.7196116 -6.565713 -9.902039 4.4895034 5.759792 7.4442105 -2.2061532 5.880718 9.449529 -6.8306665 -5.119423 1.6933264 -8.904121 -10.237616 -13.842542 12.307661 24.222263 21.815678 7.681284 -15.354376 -7.676922 5.494953 -5.435226 -2.8371124 -7.1964335 6.399428 14.701428 0.5594207 1.1287304 -11.694973 -13.981289 2.8608174 1.313177 7.5988803 18.140102 -9.091855 -10.985093 7.098065 -13.567707 -3.107182 -16.827393 1.4506942 9.7942505 -3.5872526 -2.2991743 -10.883833 7.794877 2.9054003 -27.292315 2.9948814 -2.8306115 -8.693425 12.884084 1.6666832 8.161894 -1.5230324 -5.0327396 20.173594 12.301135 -8.874801 -12.575456 -15.97238 16.7573 -3.9978392 11.539232 8.31436 3.0215325 9.092497 7.263898 -3.2708335 -6.775059 3.3524635 4.4721107 -1.6626635 5.2209206 -19.839268 1.8413534 9.991796 -13.426349 -4.513417 0.97924995 1.682061 27.303713 -1.5603986 -10.96936 8.290631 -8.073408 -4.599116 20.63214 -17.004787 -11.348295 -7.0237193 -2.5832422 1.0245911 9.072207 -3.2428598 -1.7556796 -3.1927054 1.3834941 -0.9371744 -13.134201 4.7528434 15.74328 -9.853164 17.509268 4.3854876 -10.496505 -10.899809 9.69629 1.3411847 13.741911 -2.8609927 6.447297 1.841507 18.451618 6.736256 -9.275499 -2.328529 10.638392 10.426685 -10.425689 -5.823629 3.8679676 6.3622036 -12.211334 9.387322 2.2344558 -1.2160933 19.368788 5.9584694 7.1969876 3.4279418 -16.762573 -8.282843 11.544715 0.23085244 -4.999861 -8.780807 -3.9599473 -32.004807 11.915561 13.103713 5.048349 7.230588 1.2268056 -2.0298243 19.465483 13.2383795 -14.824776 18.435555 0.9222164 9.190724 11.914096 2.3811088 0.013236895 5.1359997 -7.5834246 -7.083232 -2.6525202 -22.03177 -13.351557 -3.0454023 -9.067738 -6.2769585 18.723995 -4.286124 10.792203 -6.581313 6.964319 25.07915 1.0652517 3.3103752 -6.0251765 2.144835 -4.086655 -0.01778628 -0.33307058 -4.943994 6.428522 -17.422153 -7.7111325 2.8195677 -4.4988456 -0.44223106 19.045048 -4.3178763 -5.7904215 7.293502 -1.8225145 15.521084 12.71346 0.36117053 -18.251907 -0.44595063 2.699805 -8.38772 6.2943854 -9.945233 5.955373 -10.979346 -0.8719972 10.819389 -13.646332 -4.984381 -6.0326467 11.043319 0.39270613 15.37077 6.388216 -6.0136867 3.1598437 31.055758 24.099224 -10.121477 12.2203045 10.277258 9.199206 -3.3020058 -17.320347 -19.511984 -12.762996 14.759344 24.215305 -15.074364 18.088774 -3.5828035 13.255946 3.0330255 14.675466 -4.864687 17.921917 -6.526971 2.5889728 -6.6112313 -1.024491 8.042764 15.594209 5.4092355	Ponceau S is an organic sodium salt that is the tetrasodium salt of 3-hydroxy-4-({2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl)naphthalene-2,7-disulfonic acid. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a Ponceau S(4-).
145712506	4.654565 2.9268208 -0.13179724 -4.2260966 -5.0553226 1.0801263 -3.3671398 1.5208937 -0.8641125 8.568608 7.4124165 -4.293821 -0.3603453 7.892002 1.4949161 -0.8812084 12.33186 -2.290718 -6.2340646 1.7883483 -3.1600466 -8.549312 -7.2354317 -0.247448 -7.083537 0.86934733 0.33454552 11.940834 -1.2298454 -4.9751163 1.1034619 1.4796063 -3.0299973 4.046338 9.4354725 -0.818943 -0.933249 5.7461214 -3.7381415 0.056825735 -3.8574858 0.549656 10.491964 -3.3183377 -2.2234664 -1.4714079 -0.21236184 -1.4517542 -2.0683076 2.5428238 4.6143136 -4.47246 4.1172824 0.5810369 1.8272351 8.2412405 -1.3451111 7.3704615 -0.4283707 0.0573004 6.1621923 -5.246644 -2.3662546 12.5330305 -1.3299735 -1.2032652 1.988632 1.2830735 4.9184585 -3.3828113 -3.6890652 1.4631869 -7.192492 -0.18522827 3.2995193 -2.2963412 -0.87742233 7.8854027 3.396207 4.3757906 -4.978804 -0.20289512 -0.15589607 7.2757287 2.5830164 -3.9269097 2.3552256 -3.9676435 9.7307825 -2.9651155 1.9600743 1.8925612 -1.5542779 2.553197 -1.5885801 3.7238476 -0.81462246 1.4819773 -2.8941343 -0.34890962 3.662094 -7.853054 -5.5974517 0.13721001 1.6818063 5.129285 -5.1251097 -7.220593 -2.0942028 7.3664885 -5.2949653 3.2500238 -0.30257973 -0.8141268 2.9607525 -4.0725107 -1.030859 -2.984439 3.8561084 7.389043 1.8005923 2.9554799 -1.1510787 -0.68981385 5.6952815 -9.475551 5.729042 0.6071184 -2.1765645 5.657511 0.8364436 -1.7760906 -9.280467 2.5110266 6.800422 1.9879959 2.4702675 2.4980412 9.844909 4.6777005 -4.943849 -0.8624461 0.21289104 4.383186 0.13338204 -8.372186 -5.5971675 5.208652 -6.3477683 0.621978 -5.990545 -0.7195418 -6.909681 4.397546 4.869844 -2.177281 1.4563125 6.8851094 7.8545437 -4.222139 -3.1953206 3.4652925 -3.468556 -4.745078 -7.9226093 0.9213585 5.862777 3.5228567 -3.6969702 -1.1551026 -0.11911528 4.638456 -2.0745792 -0.5543995 -2.9306045 -3.1176708 0.36442137 3.5111692 -1.5596225 0.39552173 -1.1986735 2.5322049 -4.6407886 0.07100167 6.9091873 -0.676348 -8.149071 1.8560269 0.98277414 2.0604792 7.3305144 5.886133 2.3409739 -5.4879746 3.391233 0.4207499 7.039902 -1.17684 3.0520718 3.7692356 0.92810404 1.642889 4.9963965 6.970928 0.027427912 0.73564386 4.0631485 -0.8107996 2.514932 4.5115952 -0.06418294 0.65230846 -3.428384 -7.6060977 3.6697206 -1.423821 0.38714603 -4.333459 3.0013163 3.5602605 4.2693624 1.2287972 -3.7683525 0.74142396 -3.9299226 -3.0970027 -2.9799447 1.8307247 -0.57115257 5.3380103 -2.8945115 -1.5215693 3.732432 -5.857912 2.2296 2.621677 3.755965 -1.4190879 -2.3004477 -8.694001 -2.2704778 1.9378173 -2.6716368 -0.7117955 -5.4140487 -1.0473248 -1.6960641 3.9291623 -3.2730474 -2.6442742 1.9632666 1.706202 -1.3878304 1.3867245 1.4449744 5.6871147 5.674325 -3.7084143 1.3736161 -1.3389231 -6.1777716 0.9417153 -5.20678 -2.890706 -3.790008 -1.8930545 2.6996975 -1.9797921 4.479061 -2.5749412 -2.6960504 -1.4366623 -1.3790059 6.057783 3.0257099 -2.2850537 -2.8548408 3.6381426 -1.9959086 -5.5240607 -10.9750595 -2.1394045 -2.9524097 0.75247073 -1.2615082 -4.5554724 -9.304942 -1.7897508 8.172163 4.4207277 4.391395 -0.870853 10.09164 4.2355556 -3.8490815 -9.358107 1.9927385 -0.44455484 0.8876283 6.2806454	Labd-13(16),14-diene-9-ol is a labdane diterpenoid resulting from the formal dehydration of the allylic hydroxy group of peregrinol. It is a labdane diterpenoid, a tertiary alcohol, an olefinic compound and a carbobicyclic compound.
15649435	-3.9061816 5.1958766 -3.8453748 0.14827111 -0.34044057 -5.9263754 -5.789054 1.5023507 -2.8863785 1.3652036 2.8414931 -5.9330206 0.43569058 6.9861445 1.5570028 -1.5665298 2.612192 3.7220662 -6.5527396 2.3992815 -4.235484 0.121563315 -0.3578399 -5.2513366 -0.062773824 -1.5698311 -1.8228796 6.1961384 -2.905515 -4.919093 -2.3418062 -2.9596834 2.8287463 2.1645539 0.04604956 3.8459387 2.5145655 -1.1177455 -2.1065674 0.82669955 -0.86531794 2.3004985 2.1363566 -4.485096 -4.2589555 -4.0423994 5.997712 -0.67840123 1.1663814 1.021966 5.947941 -0.92323714 2.109202 3.1111856 -5.149082 -2.259142 -2.4029064 -4.9606113 -4.614988 0.033748947 -1.2481892 1.8726585 -1.6015676 2.428126 -0.9718024 1.1779495 -0.58579403 2.475386 -0.9321736 2.7576754 -1.2223878 3.0860558 -2.1072054 -0.5614887 0.5732905 -3.2093742 -3.9107528 7.754086 6.0155787 8.283884 4.194159 -3.8057284 1.9387056 3.345707 -3.3449433 -0.55826885 3.5991802 -3.5623975 7.5192122 -3.8395476 -0.8338362 -5.8103814 0.5289716 0.7092068 -1.3033888 3.5216227 -1.0215901 0.7634714 -5.5914598 -0.5287945 -4.7105675 -3.3175542 -5.841537 -1.4566841 5.4522977 1.4662793 2.7511268 -5.106033 -0.14580154 4.118087 -1.2849582 -6.1912436 -6.3524127 -3.6562486 7.550258 -2.868299 3.9614186 0.90090346 2.0499675 4.8064294 0.43651214 -1.7089932 -7.118463 -1.1145532 9.476791 -7.0013785 6.363601 4.5913787 2.6786964 2.5873528 5.704902 -2.3037353 -7.086123 2.2013721 7.09141 3.495286 -0.38198337 -4.056803 -0.49425402 5.7381167 -2.3174472 -0.6048032 -0.3220585 4.0936656 10.442188 -2.645297 -2.2215817 2.6591434 -4.886185 0.7952209 9.315661 -5.7076826 -14.5545635 1.538476 -1.5914525 -2.063604 4.399371 0.062581 1.5791439 -7.3821416 -0.4288942 0.6631824 -8.658034 -1.4547343 4.143285 -3.0379252 11.11929 4.034455 -3.7710826 -5.8132443 -0.7372376 0.47968018 7.6292005 -1.656733 3.1342478 -5.656334 3.7742033 2.276288 -6.2894354 2.2227228 6.455325 -0.86543536 -4.8908525 -3.954547 4.8841815 -2.7667332 -6.347889 6.4635944 -1.1485686 -0.7301435 7.2516108 -1.41348 0.7082083 -3.0842347 -5.09118 -0.64470804 3.34694 -0.23660088 -0.8662334 1.0725677 0.8090474 -10.090435 1.5584425 2.8640554 1.8785378 2.7285984 2.4385116 -5.426205 4.3081503 1.7789941 0.956738 6.8605666 3.2831018 2.435303 5.205339 1.2553713 -1.3436127 1.951662 -2.6871011 -2.9510894 4.6284513 -11.608203 -5.192913 -4.0490937 -8.7521925 -0.8449198 6.1242094 -4.1863647 0.37067473 -4.0857663 1.8845022 8.43582 3.7494407 -1.0346038 -2.1775248 -1.4613893 -1.1888742 0.16291657 1.4286097 -0.8519125 -0.1385065 -7.0614 -4.9791117 1.4863977 -1.1744664 -4.3506165 3.4213421 0.40055948 -4.3893843 2.3738909 5.296652 7.3854227 2.2444677 -2.515896 -5.24677 1.2411999 4.074664 -5.008135 0.7296376 -6.1888123 -1.2646815 -3.4506586 -8.580711 1.6344571 -7.2678056 -1.8442974 -1.7751501 1.7351943 1.3676448 4.9973917 3.3791513 -4.662207 -0.18031892 9.619337 9.191009 -4.170874 3.2375047 5.3893538 -2.350997 -3.559079 -9.979574 -6.9287386 -7.2450976 7.294733 4.778678 -2.7672637 2.802986 0.1399827 5.939234 -0.47022185 0.23608036 0.2462697 8.896242 -2.938399 2.5204082 -3.9372141 2.9830804 -0.046019487 -0.36256737 4.472373	Cyclopeptine is a 1,4-benzodiazepinone that is 3,4-dihydro-1,4-benzodiazepine-2,5-dione substituted at position 4 by a methyl group and at position 3 by a benzyl group.
442474	0.35515523 -0.315786 0.30916184 -3.0881813 -5.639999 -1.0536443 -1.187168 1.9984164 -0.21199423 5.542619 3.6170485 0.09839577 3.330719 2.8309216 1.2257211 -1.8375185 6.1827993 -1.6621988 -6.296875 -1.62241 -0.2722509 -2.5224738 -1.4968649 -4.7777386 -4.231447 -3.8279643 2.1704676 8.532425 -2.0894043 -2.1212559 -0.51613027 0.015537145 0.43231803 2.8929133 5.0809374 2.2794003 1.8248407 2.9854434 0.540107 -0.078968965 2.36837 -0.050325423 0.19404441 -4.0693703 -2.124212 -0.76576877 0.7298399 0.10770269 0.22497141 3.335908 4.27713 -1.8203286 4.3253007 3.0621994 3.2334616 1.8520756 -1.301441 -0.39135417 -0.616197 -3.2136867 2.7918184 -2.226829 0.85077935 6.8382363 -1.6500499 1.8235706 2.649668 -2.5426743 4.7763395 0.0426656 2.0337436 2.8187797 -6.2461925 2.7897499 -1.1021379 1.0776305 -5.265032 2.1162639 3.0151014 -0.38739944 -3.9779007 0.9809184 0.18017079 3.6058943 2.1516693 -1.2929497 1.1290877 -0.7308637 3.7264004 -0.40915042 -1.9372208 1.2749735 3.396844 2.5371294 -0.78516275 -0.37590104 3.3764753 0.22677767 2.3178923 -0.16163509 3.49807 -0.2588229 -1.7130482 -1.1168202 -3.4709542 2.1812606 -1.5462174 -0.39364967 2.523775 3.5916858 -1.7692914 -1.0675077 -6.0285277 -2.5824726 -2.4834712 -1.4511255 -2.0756946 2.1042335 2.914964 4.319256 1.6672424 0.66388714 4.5038805 -0.029447317 0.14866345 -6.856714 3.72352 3.245564 -1.2295585 5.140972 2.2270222 -2.5602126 -6.8002553 3.8042066 3.568493 -0.36935514 -1.0571945 2.9232445 8.68086 3.9807405 -4.9315834 -1.7286124 -0.8620289 4.2323637 4.334263 -11.226242 -1.9168905 2.5729585 -7.1442056 1.1217225 -3.2651224 -1.4565415 -7.341027 5.308874 3.2071073 -0.49842143 0.09051253 5.8877163 7.477318 -2.4675252 -5.254406 2.6249638 -1.5027344 -5.252603 -1.3264128 1.035228 2.299577 6.4778194 -4.317241 0.66025895 2.5037842 6.5998282 -0.9351502 1.4599576 -1.3287432 -3.063806 6.92091 5.3395805 -2.0920546 -1.5528646 1.7704711 -0.7521469 -2.5064263 0.7207113 2.9114494 -0.14754656 -5.289618 0.8712618 0.28566274 0.28604528 2.5105119 4.6916013 2.068689 -1.6277134 3.1029694 2.3388317 4.4440103 -0.9732746 1.9974803 3.4071589 -1.3683226 0.09749952 2.2884207 2.702371 -2.6598141 -1.5288534 0.9046043 -2.727995 1.7501504 0.10384436 -1.168147 1.5818973 -0.2218636 -3.6320128 2.0319881 1.3849541 0.3980446 -0.54827446 4.2653084 1.7282658 0.63623065 4.3934956 -3.0138159 2.4376786 -6.6662364 2.0323472 -1.9691774 2.0877926 0.25447184 2.2160807 0.9841271 1.9647273 0.47121865 -3.5969145 1.5279626 1.1335492 2.1135993 -2.5464504 -3.429666 -4.280217 0.7211414 3.2985883 2.178316 -3.428648 -0.88586324 2.3247724 0.1503911 -0.13617428 -3.0994906 2.1241322 0.89766836 2.8396714 1.4264251 0.93450415 0.03533388 -1.0301964 1.8179158 -3.0329857 -0.402433 -0.010141417 -1.0754328 -1.3748999 -3.09108 -3.541521 -2.0437965 2.3925483 1.9008483 1.6812149 2.7585604 -0.7113788 -2.4758077 -2.7968154 1.3849993 4.0658617 0.86035585 -0.56503564 -1.7006203 3.0981658 1.5146731 -1.0034482 -8.562948 3.0246305 -5.769397 -0.6923045 1.6607933 -1.5541114 -1.7524694 -1.8369431 4.8235264 4.243997 5.1104555 1.9238155 5.062679 -0.5367191 -1.032744 -4.7306557 0.49634635 3.7571948 1.0640908 1.7649045	Linalyl acetate is a racemate comprising equimolar amounts of (R)- and (S)-linalyl acetate. It forms a principal component of the essential oils from bergamot and lavender. It has a role as a flavouring agent, an antimicrobial agent and a food component. It contains a (R)-linalyl acetate and a (S)-linalyl acetate.
91853036	-6.079778 13.5215435 6.798959 -4.4264255 -2.2102623 -30.232273 0.38922858 -0.40367377 13.515055 5.3559494 2.4695835 -10.206661 -14.872666 10.863969 5.8455925 -2.233563 6.12342 -12.516311 -37.542656 17.042469 -12.038934 -22.618242 -14.753471 -8.927967 -12.874877 4.7370763 4.0350676 10.00207 1.7030637 -11.859815 5.147188 -6.0983753 1.0604299 13.420491 25.712942 2.8147607 -8.433828 16.215965 -0.15749127 1.2559952 -15.505533 3.31794 -4.4760957 -0.9343264 -5.8306108 -0.31895894 -1.656613 11.853535 -1.8620899 31.55285 12.281332 -2.8756878 14.305324 1.8769861 21.408472 0.37682706 -2.0541966 15.204895 -6.2228637 -4.642145 4.305574 -13.227918 5.710332 10.934362 -9.116737 0.14358519 8.96537 5.4036727 -2.3195848 -9.285601 0.7630911 9.433802 -15.364418 6.0181007 -3.122316 -8.068051 -23.679571 16.175386 -0.57074994 5.692573 -16.000135 -10.276726 -6.195148 5.7953978 9.515932 -6.618144 13.896144 5.7826285 16.017801 -4.067778 -2.5729046 -3.6882007 -1.131798 4.9588156 -0.61193824 -2.0193696 9.201063 6.056439 -1.0754136 -4.1123853 15.492393 -1.2191367 -19.115667 -4.202475 11.623882 2.5579262 -5.016592 6.176428 1.3457963 6.2742615 -11.024821 4.18165 1.9591768 -3.5882916 20.734606 -13.792443 -8.060911 9.23933 14.367104 12.309596 13.187997 7.343729 -18.295538 -3.9654222 8.663884 -26.403812 24.136707 15.347193 -18.63675 10.622821 1.9611108 7.5188937 -18.612411 23.034758 30.800497 4.034455 4.235746 -4.8256497 26.61469 16.910591 -13.651467 -1.1304215 4.9008255 8.029952 32.62812 -14.425109 -9.905669 23.10139 -17.769136 3.349077 11.578696 5.701463 -17.793447 7.480318 1.2028983 7.8468137 25.509876 15.414516 29.141264 -7.7305517 -25.664703 1.2730008 -11.59628 -3.4724953 8.507396 -2.2204645 40.207947 9.277355 -13.807615 3.559738 10.340206 18.74464 11.025548 -4.388321 -6.9171925 1.2538044 21.974728 21.251919 -7.072113 -8.363782 -15.45675 1.2001742 -16.108349 3.1801922 3.2260718 -4.905949 4.456514 -9.265724 7.725973 1.4527894 10.511111 10.079714 3.2676258 6.8274355 2.9007492 9.823353 4.0101843 2.9212909 2.9963872 1.8827325 1.7949111 0.61194885 9.662849 18.70373 9.920439 -1.7910603 -5.067909 0.8673183 0.45286214 9.858347 6.1922336 -5.0782104 -10.279237 -4.1474943 -8.429119 12.969168 -4.305517 1.627061 9.228828 -9.373259 -3.78236 -0.6809213 0.20978996 14.543439 -9.184506 -12.109094 -14.286366 6.578961 2.72084 9.708519 1.1202711 4.3383727 1.9549972 2.2790315 -0.49162936 -1.959225 14.756277 0.14766368 -21.700045 -9.480039 -4.295669 -2.5473466 0.32445836 -5.484516 16.341488 4.901974 -0.99692297 -10.181779 -4.7354426 -1.3188263 7.751524 5.8648834 -7.3289666 10.401149 9.16982 7.682493 1.8043653 -19.73063 -8.724046 7.9121003 -7.9752655 -9.185277 3.693192 -2.048081 3.5062695 -3.5965922 10.639739 6.719909 16.076792 -5.87901 2.8326082 -0.8608443 -2.6878598 -0.031334653 24.2394 22.617388 -3.4550352 -11.495094 9.6336155 8.552962 -0.85259974 -2.5129414 3.7358785 2.3059094 17.95247 -11.307223 -9.649823 -3.975702 19.304949 5.868101 8.071882 -8.846565 26.664192 -8.632425 4.1091313 -23.950077 -6.446158 -4.9087358 12.325844 6.5085917	Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-2-acetamido-2-deoxy-beta-D-GlcpNAc-(1->3)-D-Gal-ol is an amino tetrasaccharide that is 3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-galactitol in which the hydroxy groups at positions 3 and 4 of the acetaminoglucopyranosyl moiety has been glycosylated by D-galactopyranosyl and L-fucosyl groups, respectively. It is an amino tetrasaccharide and a member of acetamides.
129626732	7.2474213 22.378122 4.7455287 -10.072574 8.303587 -27.814959 -3.7425463 18.425705 2.615654 14.333791 17.076044 -19.599997 -0.46388465 6.5671535 4.199209 -9.690996 5.763686 2.069 -38.036633 14.197815 -23.29455 -20.045773 -18.406136 -23.953796 -17.627934 11.63355 4.7895684 21.474184 -10.48698 -16.403906 0.9952754 -2.3930027 2.9814727 18.964706 22.523863 11.147678 0.20470187 26.157362 -1.6534967 7.8521714 -13.666001 -4.840658 -5.502481 -8.546723 -24.289545 -0.092561565 5.038003 2.626926 -2.3997293 14.207401 23.543648 1.9821541 14.487052 14.182708 20.77889 -9.251853 4.2626 -1.3596524 -7.169555 -14.481832 2.4497087 -18.67971 12.912434 24.05467 -0.9186474 -0.46811342 4.974568 0.91510355 6.1247606 3.0390692 -0.08975573 5.7628393 -23.041903 13.21858 -1.7532295 3.179624 -17.575386 12.146917 6.1948676 7.002516 -12.750045 -10.106904 -0.20534347 13.119375 3.1603851 -3.6496544 15.151426 8.397733 23.543024 -13.416064 -2.19086 1.709638 9.8574095 2.918375 -4.9300537 -0.4693269 14.631017 -2.813512 8.653653 8.2359705 13.342039 12.505503 -14.660491 -2.6994615 -5.2513075 0.48271534 1.5749087 2.6209452 8.792925 27.041677 -20.6436 -0.8494651 -15.771781 -3.1090932 14.738459 -4.4837937 -3.7730024 4.630885 17.115181 19.095024 23.455317 2.3857007 -30.52331 -1.0496643 12.846778 -28.676949 31.814537 21.218525 -3.0524552 22.878286 19.953485 -2.6816757 -20.152302 21.706964 30.608894 -1.4539316 10.393724 2.0406644 34.69886 14.735481 -6.273068 -4.588188 4.7793775 19.559254 33.755894 -31.196802 -10.011252 31.681585 -27.614044 5.269517 18.027407 0.1185848 -27.17836 6.208979 -10.682707 8.150985 23.83884 26.665655 31.507284 -11.5845995 -18.92459 2.2565632 -25.93682 -14.022666 12.447017 -9.579949 34.093105 16.52507 -17.831944 1.8768774 8.467413 17.510508 11.1566 -6.1316814 -0.51039636 -7.063103 32.801334 13.266606 -10.65144 -13.183066 2.101889 -1.9586647 -9.836947 -0.25316003 20.084393 4.8786736 -2.7207522 -4.226619 6.857226 4.246651 16.73434 19.04496 1.1891364 -5.8586626 -4.995273 8.831237 2.7468643 0.6973666 0.32160696 -1.5945106 -11.725619 -10.52198 14.500575 17.411825 3.9053664 -1.9772894 2.7501717 -2.7633514 12.095772 13.82765 2.9574058 3.4047 3.3452415 -1.3099536 0.9989985 12.044886 -11.26969 7.587569 17.55729 -4.2404814 -6.2763047 -5.644543 -10.322483 11.276346 -27.749626 -9.310676 -9.314425 2.3989546 -2.696068 3.6134784 -0.5096423 13.738783 -10.593526 -7.195994 -0.03629273 1.9831822 23.631102 -3.1295223 -6.033054 -4.2596984 5.0564103 -1.806579 1.2238865 -6.3789163 14.539733 0.20108347 2.7232938 -11.172461 -6.5010734 3.3157969 17.377733 7.1169896 4.1225123 2.9849584 -2.3478475 6.205981 7.2723417 -25.376518 -9.166229 -3.9667144 -2.5996673 -12.193976 -4.945086 -5.1836753 9.798555 -3.9578266 9.383202 -1.7551553 13.917424 -8.609116 -2.568539 2.962236 12.1303425 -1.4568964 22.7956 12.147653 -6.335462 -16.01855 4.6475244 -0.6998354 -1.1614113 -7.863445 -9.712114 -0.2992575 18.047976 -7.971534 0.56992555 -6.1359015 12.946231 -1.7746416 18.981176 -3.1088736 18.844233 -6.6170907 3.592492 -22.456394 1.1093233 7.4447 9.844082 9.916511	2-hydroxyheptadecanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyheptadecanoic acid It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 2-hydroxyheptadecanoic acid. It is a conjugate acid of a 2-hydroxyheptadecanoyl-CoA(4-).
11057755	-0.22448811 6.7335105 -2.1391907 -3.881557 0.6767142 -7.68484 -12.367374 2.0609148 -6.512713 4.037748 10.739049 -8.699566 -1.1385248 11.478481 3.1825047 -1.6050324 6.377333 1.8174181 -8.356738 7.747984 -5.3239846 0.42650008 -2.3722177 -9.826629 -1.4131931 -1.4473488 -0.53123397 13.021196 -2.3441296 -2.9363735 2.1453822 -1.7660391 3.738093 6.111717 1.4858024 3.393053 5.1521616 4.3186107 -0.70203567 -3.146222 -3.7797904 3.1399078 2.5440452 -5.100003 0.019789428 -6.5121913 7.8719616 -9.010641 -0.16279255 1.746373 7.9711833 -1.363183 4.09055 2.3909464 -3.458007 0.89886767 -3.616579 -4.7728734 -5.6167097 -1.7153254 0.9434201 -1.4237999 -3.6137738 5.6840534 -0.07602092 0.09363827 0.24759814 -1.5529673 2.6540866 2.1735387 -0.028476402 0.980276 -0.9130008 1.8094274 -2.7417212 -2.550775 -5.192106 11.895615 9.177222 7.4464555 -1.4879804 -6.9807515 -0.4508111 1.2431958 2.301516 -6.0505757 -2.0006855 -3.5796402 13.68925 -3.4606273 -4.40514 -7.091129 0.8632192 0.8166585 -0.85652727 2.3816032 -0.43818718 -2.8005252 -5.9076 0.6907517 -0.6811465 -7.594453 -6.7374997 -5.1654286 2.8014357 5.6412964 -0.60795677 -7.3637824 1.448859 5.3969593 -2.8583846 -2.7293172 -5.136451 -2.0939572 9.159474 -5.8368087 1.2806072 3.8091052 1.7265028 5.6686873 2.4925437 -2.1406064 -2.8135896 0.6216066 7.881317 -9.85232 8.980212 7.370235 -1.9066336 3.6977448 4.2698855 0.5877681 -12.678031 5.7434587 8.40182 4.1484694 -0.96084946 -2.7125497 2.0535386 5.915393 -2.2768087 0.24829929 1.3484942 4.4943075 7.989148 -8.60488 -3.8508627 4.967369 -6.1720004 2.784763 6.107399 -4.5837274 -7.5300465 2.7505238 -1.7849718 1.2249093 4.0763674 0.75303924 4.9318247 -7.6394167 -5.8526587 -2.5823338 -4.1622334 -3.5916936 5.55657 -5.870563 11.976866 6.5732226 -5.229152 -2.8032453 -0.20211138 -1.91322 7.308447 -1.1366824 4.2564764 -3.2234592 3.4332564 2.152558 -7.462496 0.30069107 9.003841 1.3461475 -6.2427206 -1.6341438 6.352614 0.33518037 -7.444661 2.2762573 -0.8995864 3.017186 8.60212 -4.4553685 2.0079699 -2.3662927 -5.2278085 -1.3796723 5.1288843 -2.2586377 0.89984065 1.7511683 3.2470179 -4.617987 1.058587 4.217327 2.2618563 2.686461 1.376243 -1.494245 5.035831 5.725373 -2.1117492 5.340273 2.37976 -0.665827 8.361393 0.41364297 -1.2586191 -0.8552724 -3.6069102 -1.2180285 7.6142273 -7.3723183 -9.775134 -4.970726 -7.117188 0.5846166 5.795745 -1.6870028 0.56619626 -1.9788222 1.2753537 8.608756 0.96040225 -3.7598984 -0.0015872419 3.5634272 -4.33884 2.8175883 -1.0744351 -2.1445825 1.464898 -5.5298514 -6.2473783 1.6753048 -3.4927187 -3.3791187 5.408377 2.2002807 -8.254238 1.9103341 4.779825 6.5155506 9.797038 -1.214056 -6.246553 0.37581983 3.7044427 -4.9283104 0.34470838 -9.357793 -4.2464266 -4.428258 -5.806963 5.5909657 -7.597069 -1.8393484 -4.708535 0.8472279 1.1542323 4.8213296 0.14987315 -2.982531 2.541824 6.4348717 13.0808 -6.0994234 0.72715944 4.5580735 -2.8508134 -0.17418393 -12.65789 -3.9987931 -7.722559 7.3303866 3.1601312 -3.805577 4.039485 -2.5427384 3.4855096 -1.6408672 3.053136 1.0370461 10.153844 -3.7993362 3.1677766 -7.7075534 0.17839277 -0.19461322 1.385365 8.603174	Flumorph is a mixture comprising approximately equal amounts of (E)- and (Z)-fluomorph. It is used as an agrochemical fungicide for the control oomcyetes such as downey mildew on vegetables and grapes. It has a role as an antifungal agrochemical. It is a mixture and a morpholine fungicide. It contains a (Z)-flumorph and an (E)-flumorph.
119058170	3.9143984 7.4920597 1.8043299 -5.618017 -2.4393501 -5.413666 -5.748173 1.7207546 -9.8223715 7.3184123 12.144081 -6.652219 3.588718 0.9358862 0.92855847 -3.8570826 3.8608446 4.88434 -10.372739 2.3673337 -2.6530325 -2.510004 0.16145311 -9.157973 -5.0186715 5.379709 2.8693986 10.53718 -4.7535534 -6.342621 -0.9548433 -6.682443 -4.235522 4.598908 12.191159 7.1943517 0.2635327 8.850129 -0.8770875 6.914461 1.3343271 -9.144551 -1.6001824 -1.306317 -8.347267 3.350355 -0.31808928 1.6814423 -2.9178934 4.3478074 8.306985 5.6885877 7.319536 6.246091 2.9659917 -4.992221 0.060168102 0.5748328 0.029151827 -4.0997877 0.6482942 -9.893158 -0.06856648 11.431897 3.2414017 0.9662974 2.7049217 -1.3741819 4.6385217 -9.201272 4.5343404 -1.0617747 -4.9207497 1.1364266 -2.2225065 3.7062707 -2.8658311 7.7091837 4.0383086 2.4836276 -4.193568 -0.151587 3.0132453 9.707366 2.4002213 -1.6464417 -0.73833007 0.9675337 9.689491 -7.0247364 1.7799296 3.422544 6.6431055 -2.8889642 -2.4624634 0.42681175 -0.8969058 0.73576754 1.361063 3.434593 4.5316277 1.0299131 -5.7489448 -2.4741864 -7.5944605 5.3025565 -1.3336412 1.3088715 4.0387278 7.05238 -4.9964323 0.26958916 -11.21448 -4.6193614 -0.59018195 2.1512861 -6.7807093 7.0568213 6.578868 8.343574 13.500727 0.3182274 2.709344 0.5160319 7.6527534 -16.370216 8.499076 13.242606 -5.281927 9.343868 10.323302 -7.171357 -4.981125 2.2831006 7.6029377 -4.395003 2.9901898 -0.25374383 11.95659 3.1380484 -3.1136756 -0.2843349 2.6203108 5.573944 8.685744 -14.511787 -2.6355305 8.795562 -6.606378 -0.23658404 -1.2449018 -1.7967389 -10.684024 1.9796941 -1.7760656 1.2653279 0.9265281 8.255007 12.897026 -2.6842813 -10.867126 6.008965 -0.73082983 -5.788482 9.042625 -0.04485821 2.4419115 8.810699 -3.6407778 5.9245806 -0.11240706 7.571312 -0.65448 3.2107792 -0.2411555 2.248534 11.261966 3.6375341 -6.0224204 -6.742277 1.5041564 2.7229426 -4.9939737 0.61603844 7.3283615 1.8713335 -4.3115425 -0.7992819 4.64608 7.4082623 2.2767158 11.282505 0.22183664 -1.5515165 1.6956961 5.6644573 6.0219846 4.2424717 4.8990054 1.911422 -0.57102025 1.646868 2.5680985 0.54356074 3.8904734 -4.994165 0.7705848 -4.559468 3.3113089 -1.5117137 -3.3059797 2.2857668 6.499545 -8.64107 3.703114 -3.738218 0.16509014 -7.445182 5.685879 -4.352839 -3.586704 9.055032 -5.3783426 4.0419264 -16.430847 4.312042 -7.2587633 -1.0710392 -5.2999043 5.012479 4.722352 1.821727 -1.1901636 -5.884506 4.321617 -0.4328923 10.454712 -3.3909445 -7.4529376 -5.6663027 -1.465959 -1.120658 1.8258575 -2.9834008 1.8766785 4.037185 -2.6440666 0.9189766 -4.4638767 11.189315 9.292142 2.356776 -1.2043204 2.967528 3.375592 -5.265462 10.186243 -2.557993 -8.266161 -5.209614 5.520364 -4.845489 -3.029628 -4.272499 2.447437 3.2076705 6.4993854 -4.358933 9.000903 -2.9634812 -4.5885105 -1.6484298 0.33942753 3.0636213 -0.37913495 11.613619 0.09126492 1.3990769 6.6233234 -4.7421775 -7.3566914 5.9179134 -3.742065 1.6026103 8.096911 7.139199 1.2386655 -4.7429667 6.6140614 6.4086986 5.838606 2.356878 5.848594 -2.3167803 3.2721643 -3.0637555 1.7621201 1.6477399 1.609004 2.1205707	17-HETE(1-) is a HETE anion that is the conjugate base of 17-HETE, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 17-HETE.
146026570	-2.204178 3.1338205 -0.84395295 -1.0104796 0.66337144 -5.973606 -2.825615 2.3666165 -1.2434498 1.4409981 3.0925932 -4.2858753 -0.6410068 6.170414 4.0725203 -3.210517 1.6595819 0.122034326 -7.0787296 3.8388376 -5.5897703 -2.252755 -0.35406014 -5.0048637 -0.66975164 -1.0799907 -0.06077084 4.3843465 -3.4973426 -2.2808409 -3.4436395 -0.3366328 1.8222297 3.624134 1.3874767 4.0371695 0.32846045 3.7105567 -0.8952799 -0.72809243 -0.88767815 -0.19143462 2.2258687 -1.5484328 -2.872767 0.1672698 5.6179004 -1.6108954 -0.5863259 3.8506355 2.2688859 1.2820003 2.8352647 2.9598014 -2.0564876 0.364884 -3.153862 -2.5579808 -3.5025148 -1.3428568 -0.32100824 0.6399847 0.17379709 1.57248 -2.741838 2.0575783 -1.3249311 1.3067703 0.13196838 0.66577 1.2651258 0.8108616 -1.2434734 -0.41972077 -1.7411497 -2.7476385 -3.1845481 6.6644263 4.8026233 6.0560837 2.191818 -3.227502 0.75285476 1.1245916 -1.8252367 -0.25182617 0.1426351 0.115451425 4.420217 -0.8223428 -0.7190626 -2.7503042 -0.72163004 0.49638256 0.8086901 1.3506359 1.5930368 -1.2220087 -4.1249895 1.4938245 -2.9576256 -0.8771131 -5.553459 -0.89176744 2.5940206 0.5908042 1.0647122 -1.954982 1.2615225 0.74741113 -4.6169004 -2.0200505 -2.398474 -2.9530964 4.376735 -3.2046885 3.0932775 1.1110657 -0.120452434 7.7390485 3.3157415 0.41325504 -6.7409234 -3.2862155 5.367835 -3.9553847 4.643887 1.4855431 0.005916156 2.373188 4.965778 -1.5620289 -5.0657425 2.6337278 5.8476114 1.7526124 0.6941689 -4.293593 3.3265047 4.748152 -4.687662 -0.2297544 0.8179183 2.6247303 8.365619 -2.9118965 -2.797021 2.7563083 -4.152326 2.0599608 6.9117007 -3.5062046 -7.09429 -0.32321453 -2.0102825 0.4844131 4.213026 0.35510057 2.4112556 -4.6415124 -1.2192252 0.78103375 -3.9433744 -1.6582843 3.0445552 -2.6026177 6.620528 1.9400553 -2.5066173 -1.0853181 0.6092154 0.29727596 4.5788846 -1.1275588 1.2192733 -1.2351719 5.0631914 1.905015 -3.051444 -0.85975075 3.9867606 0.839348 -3.5578375 -0.5274903 3.6243932 -0.10184927 -2.9648025 2.6255455 0.40552837 -0.5528866 6.899461 2.508611 0.6699435 -0.036764935 -2.7487829 -0.46518224 4.2501884 -0.3843794 -1.3665045 -1.448152 -0.6519771 -8.104927 4.4624157 3.7150855 0.66153914 1.92789 -0.18810469 -0.8951214 4.2115836 3.4891558 -1.8275785 5.595917 0.50689274 0.44460428 4.303696 0.24737126 -1.2915255 1.2276093 -1.3180243 -2.310968 -0.941257 -5.0488153 -4.4930835 -0.42425275 -5.448427 -2.0309827 3.0027912 -0.6472212 2.6623013 -2.2873414 1.0535734 5.6148734 1.4954519 -0.24916917 -1.7078618 -0.452712 1.6251445 0.7185747 -0.5503602 -0.037771314 1.5300335 -4.6114473 -2.6562185 -0.107071 -0.440341 -0.9773755 4.2157116 -0.9881569 -2.5327778 1.4875585 2.2974916 3.4901974 2.8227181 0.46184707 -3.034015 -0.765045 2.9352398 -4.7104864 -0.2772265 -3.9059644 0.33104324 -3.1040318 -3.2594144 3.0840158 -3.7112489 -1.0302409 0.2734092 0.8226476 1.391883 2.9502525 1.2036098 -0.9186717 0.86925495 6.3452926 7.8793325 -0.8531033 2.0110538 1.504099 1.7361138 -2.8093467 -5.222235 -5.04876 -3.7373288 4.026209 5.8719797 -4.520138 3.5587866 -0.50401884 6.2815647 0.26294643 2.8867247 -0.4896628 6.0991216 -2.5265245 1.226222 -2.3682103 0.12387568 0.5655971 3.1359315 2.7817338	Tryptophol-2-sulfonic acid is an indolyl alcohol that is tryptophol which is substituted by a sulfo group at position 2. It has a role as a plant metabolite. It is an indolyl alcohol and an organosulfonic acid. It derives from a tryptophol.
86583368	-4.7004604 5.6981487 -1.6934186 -0.9888332 -0.6887372 -14.463728 -9.967912 -1.661933 5.5321546 0.42864406 11.811229 -12.2523775 -3.3348894 24.084938 10.229836 -1.5273226 9.575106 -0.4372226 -23.589083 14.310959 -2.4974298 -9.526732 -5.0038877 -6.762247 -6.1994457 -1.9120665 -5.1192255 17.706648 0.022813302 -3.371459 6.556589 -3.5597115 7.031792 9.508467 7.3238287 4.7559505 -2.7491643 9.117358 0.24617225 -7.962715 -4.574296 8.880718 -2.367862 -9.410281 7.019911 -11.738208 10.111703 -9.182323 4.606919 10.894117 10.313984 -7.164711 9.500585 7.355157 3.6800714 3.5079274 -8.567052 -2.8277066 -9.259664 -4.1990204 -1.362817 -5.4685826 -8.219267 11.416436 -0.82387644 -4.7311826 4.6920233 3.57197 1.1593828 3.5502605 0.4711986 -2.5100422 -1.7201762 3.650536 -0.33410716 -4.3520055 -16.140392 22.505192 10.695845 13.018941 -4.45577 -7.3035755 0.6083284 2.1905484 3.026901 -4.3902354 -0.12735993 -7.5607433 20.263485 -6.488833 -6.4443927 -4.8553553 0.6029283 -0.9110286 -0.33751065 2.639174 4.493305 2.0755348 -0.44929653 -2.3400319 2.986159 -13.075781 -13.40409 -5.7617936 7.759519 7.0909233 1.7615709 -13.194551 3.3138206 5.2599826 -5.7700377 -1.0999337 -5.9651656 -0.8542481 16.743505 -6.6385684 -1.466218 0.6769455 9.314393 7.1887636 9.259914 2.4062674 -7.400469 0.2188675 14.371588 -21.587046 14.626103 8.138184 -9.90525 6.8343754 3.8848739 3.1529562 -15.382011 8.430945 20.52091 11.028578 2.5200875 -1.7885427 7.3749714 15.346535 -7.1808057 -2.1388452 -4.780167 4.4220095 15.046741 -11.299178 -3.735186 4.6778626 -12.1160555 1.566384 10.450121 -1.6104265 -20.629374 5.020662 -3.8327131 7.3142548 12.868395 2.0661907 7.4978065 -11.1306925 -13.069546 0.61028737 -5.702726 -4.62739 13.257746 -6.330231 20.884365 11.113021 -9.347167 -5.04854 5.434879 6.9850435 10.586546 -3.1106963 0.0035682172 -2.47248 8.2811985 8.310623 -5.3143272 3.1513994 0.23264837 2.7426345 -11.681808 -6.043577 5.771006 -3.8174706 -7.7709346 4.259185 3.2603793 2.3132062 5.0655894 -3.2907634 2.7889876 2.4853644 -4.1374154 -1.1351161 6.1617727 -5.7735496 0.5956328 0.60381126 3.9918013 -6.72854 4.016616 9.072829 4.8277707 2.0261269 -3.4137976 -0.37895906 4.720401 6.4762855 -2.1206336 3.5505486 -1.9722469 -5.915016 3.2749166 5.8340635 0.4137922 5.2535596 -1.8246326 -2.5847495 6.54461 -12.439731 -7.301259 -0.9049236 -7.9810266 -7.6209893 6.658204 -3.6517339 5.0397677 -4.594047 5.6152577 11.825063 6.223166 -5.1775656 -1.6267953 2.5910034 -0.05331298 1.0655868 -6.5401907 -4.8142223 -1.115372 -8.875472 -7.1824784 -0.31676656 2.9088724 -3.953257 7.4850144 -1.5908315 -6.680138 -3.1451657 1.4524528 7.8159976 8.609114 1.4838219 -4.079509 2.24735 2.5582552 -10.808099 -0.53455293 -8.021728 -5.5489197 -8.904428 -6.8138714 6.2185993 -7.806334 -2.0412831 -5.1531925 2.8389847 1.5968378 6.315805 4.3788133 -7.1337314 3.1929615 11.196911 20.693485 -3.5220675 4.672651 4.0122266 3.2758076 -0.7497444 -17.008093 -9.625805 -12.341969 14.093052 10.397671 -9.104197 4.2344785 -2.2696922 11.431833 -1.7757937 1.8510725 1.0717418 18.130022 -6.238697 7.0445743 -11.186838 -2.6246002 -4.433972 1.9617192 13.260294	Cleistanthin D is a member of the class of cleistanthins that is cleistanthin A in which the 3,4-di-O-methyl-D-xylopyranosyl group is replaced by a 2,3,4-tri-O-methyl-D-xylofuranosyl group. It is a member of cleistanthins and a monosaccharide derivative.
85908104	0.78988695 1.900759 0.75797784 -4.945717 1.4316151 -4.5894785 -2.432426 6.2165847 -3.5214403 2.745702 5.579418 -8.625305 1.5858691 1.6911473 1.0451341 -3.9994571 1.156942 3.197864 -9.080785 0.7404716 -5.214844 -6.165983 0.17758167 -10.059784 0.39214337 4.800676 0.11465153 7.175738 -5.1328425 -5.2691936 -0.6387931 -4.5032654 1.6898043 4.8502555 2.5377412 5.1427913 -2.1830378 9.561333 -1.3717742 4.934924 -2.4605362 -5.0716133 0.6041496 -4.0401535 -5.526652 -0.46578464 1.6594918 0.36222234 0.12667918 6.626894 6.2627034 2.3287401 4.855413 5.5465064 1.7375915 -2.8528218 -1.2828648 -4.067469 -0.005363688 -1.2716823 -2.8929644 -7.77638 0.19050464 7.0972366 3.2990637 -0.27947915 0.15291566 0.22940874 2.0850983 0.68105894 1.3683378 -1.4538599 -2.533878 3.9642203 -2.4698386 -1.7656822 -3.06801 7.0252943 3.5295613 3.1811588 -3.0471485 -3.7626908 1.2011122 3.8864617 2.0811977 -0.37279573 2.1096082 1.6966249 9.911485 -5.012183 0.8229127 2.6090763 2.8654196 -0.5435879 0.6431359 -0.64183664 1.8659903 0.38101032 1.0390505 3.8541164 1.8273686 -0.49910277 -5.7647357 -1.5879073 -3.6265743 3.7675714 1.4261972 -1.5937169 3.5761664 4.817528 -4.830999 2.716908 -5.8643045 -0.59944415 2.554243 -1.5052805 0.5616592 0.89910805 4.374098 8.59608 8.751004 1.9093391 -5.914424 -2.7709885 4.74269 -10.804825 5.7175975 8.215991 0.22985218 4.5908093 8.545292 -3.8998373 -5.2720027 2.9830093 8.187882 0.8985357 2.4653893 0.94943166 9.433823 3.4518485 -4.8342357 0.46034577 -1.2920357 5.565516 9.978157 -11.280677 -3.1488643 5.9693327 -7.055504 0.8237749 5.0114274 -0.8136014 -9.26581 2.016135 -4.9755063 2.9694972 5.9410157 6.014352 8.452337 -3.8697627 -7.0375648 1.5338482 -4.1120057 -6.488333 7.815344 -1.0810258 6.9768977 6.9678745 -3.9844377 2.6146178 2.5815763 6.385145 2.3479621 0.1920823 -0.89346343 -1.0732878 10.081784 3.296191 -8.18999 -6.0489507 3.4780643 0.15062602 -6.7093925 -0.17146495 6.186296 2.6528347 -4.2996607 2.18157 2.3317811 6.033599 3.9091222 7.0960274 -1.3561685 0.16775303 -3.3810723 0.06880266 1.8294121 3.7676907 1.4761994 -0.43572152 -4.96305 -4.101325 2.8973813 3.4689562 -0.4428211 -4.9178 0.11243882 -0.7463688 1.6631329 1.8609104 -2.9142168 1.5124351 4.246263 -5.694813 1.8677787 -0.5738689 -5.212124 -0.07767546 3.7440498 -3.7420328 -1.8805662 1.4716393 -6.024496 1.7698629 -12.958031 1.5967816 0.3453889 -1.1114244 -4.153198 0.7971541 2.1847703 4.8607965 -1.6696035 -4.246091 -1.3177218 0.28037673 6.123216 1.2155869 -1.9679108 -0.6429268 0.4580114 -3.8296487 -1.066503 -0.7441783 2.6509938 0.6186858 3.4165056 -1.0115058 -3.9830742 4.2243404 4.9593925 2.1445162 -0.24757522 0.92758095 -1.5745881 -1.897381 5.397533 -5.3693547 -4.280272 -6.4882574 1.6464823 -6.170117 -2.2173188 0.25196242 0.07426438 0.07182817 -0.49606082 -4.367986 4.3479013 0.37706888 -1.911844 -3.579638 1.8615441 6.399228 3.8985493 4.587385 -1.0124412 -0.28860688 3.816612 -3.097261 -7.03006 -2.3014867 -3.4492993 0.9816818 7.2209105 0.86521316 2.4689617 -1.0351818 7.417954 3.9139056 5.872 2.1624026 5.5184774 -0.8987096 3.0462122 -6.1239834 5.0536246 -1.2158237 2.6379173 4.7187414	4-hydroxy-6-(2-oxotridecyl)pyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxotridecyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound.
53354923	4.8792014 9.661015 1.8808424 -8.693566 -1.5194986 -7.056868 -11.265756 4.128462 -10.617358 10.203439 10.549288 -7.9420986 7.6858993 0.5299837 0.25862873 -5.646524 2.7697742 12.648988 -19.178808 1.277258 -1.7306814 -0.75784266 -1.8291621 -18.351583 -7.82144 11.923918 1.3910983 19.725216 -9.942709 -9.471376 0.92842656 -7.5015626 -4.13751 9.6475525 18.430302 8.619403 -5.1293445 18.139544 -4.0851717 6.1401095 0.76082474 -16.219887 -0.54300046 -1.6715982 -15.690348 0.9585407 -3.1097593 3.8422365 -5.97716 5.5982156 12.564162 6.533754 11.659436 8.219766 2.8981652 -11.67543 -0.53226805 1.6904273 3.266299 -8.515726 -2.7873156 -16.506935 -2.0158155 21.416252 9.346107 1.436138 1.1895368 -3.479461 6.9318647 -9.660757 4.6374474 1.0009408 -6.1753836 6.6599655 -4.6049595 5.5421457 -4.1411653 11.38394 5.2586203 4.9049683 -8.076491 2.0636997 3.9482896 17.282146 -0.5349105 -2.8855138 3.3303351 1.261379 19.431076 -11.2359295 3.9777293 3.7283492 11.263427 -4.999775 -1.6263633 -1.1020687 -0.9305129 -0.17509325 4.882385 10.678575 9.292419 6.8274145 -7.3485174 -2.6798866 -12.239612 9.546079 0.18119894 3.0129123 6.7956095 13.066672 -8.260493 4.730928 -16.264942 -7.2295694 0.20598748 2.2402244 -10.857225 8.7945175 10.08845 16.38715 19.82523 2.652914 -0.78322613 2.7717052 10.257484 -27.063885 11.873882 20.23447 -3.6940894 12.136665 15.766481 -14.430864 -2.9785013 0.4467557 9.947011 -9.758901 5.487932 2.2104962 16.946129 -0.43774295 -7.042061 3.7838879 8.247679 6.617103 12.90401 -23.288313 -8.634038 15.029239 -14.570292 -2.1009045 -1.1040814 -4.8514924 -11.155006 5.6453376 -3.5316498 4.357509 0.06215644 16.398962 20.105955 0.11790255 -12.838748 9.020097 -2.550966 -9.545504 11.051412 3.045138 3.761853 13.9085455 -2.8705757 9.538436 0.81562465 13.356663 -2.446445 -0.71702266 -2.5382264 0.060889795 20.466526 2.619633 -16.59997 -15.053299 -0.37723494 4.6814547 -6.44241 -0.67315 11.216063 8.2663965 -5.756922 -2.611141 9.249863 13.560602 5.4680233 19.37719 -4.335379 -4.979279 3.0846035 6.7288923 6.095842 8.698855 11.797084 2.179 -3.1857347 3.4598522 5.0961027 -1.6235291 6.8944964 -10.647647 -0.13086197 -5.4706116 4.5899253 -4.884461 -5.3170047 3.8248975 9.528005 -15.420088 4.1377387 -3.84647 -4.0606575 -3.6907725 13.734085 -5.570758 -4.1733055 10.573241 -5.191453 5.2305617 -27.292093 5.990138 -11.268655 -1.7390147 -8.4534025 14.040208 3.0443957 4.5565014 -2.9943266 -5.3328137 4.738535 -2.0254173 15.095123 -2.313168 -11.0288925 -7.3093204 -3.6745105 -5.369996 5.6139216 -5.812105 1.6560862 8.917698 -1.4620861 -4.3287635 -8.323072 16.774296 10.316609 -0.6109526 0.5895858 7.0401993 5.4978304 -7.199003 13.4128 -9.457576 -11.989341 -6.544895 4.665563 -6.151759 -4.206888 -8.251657 6.849388 0.5871252 8.300465 -7.5964394 12.218743 -5.976878 -8.7067795 -6.1698422 -2.5402005 5.977358 1.7784221 20.222958 -3.2849708 1.745697 11.02344 -9.598349 -10.156926 2.7933793 -7.296853 -0.532589 13.112075 11.301169 -1.6617608 -4.352928 11.203659 13.369229 9.264323 6.410066 9.208663 -2.2526844 5.991082 -4.9436436 7.000905 2.8332021 4.309871 4.212567	(-)-duryne D is an enyne that is (4E,13Z,19Z,30E)-tetratriaconta-4,13,19,30-tetraene-1,33-diyne substituted by hydroxy groups at positions 3 and 32 (the 3R,32R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.
70698280	-5.555858 6.4334226 -1.747544 -3.100296 -0.70529944 -19.06055 -4.247325 2.285307 8.36395 3.4680533 7.011835 -11.413151 -6.426879 20.123573 11.69165 0.47235966 11.411762 -4.1715145 -29.299513 11.192561 -8.255481 -17.688332 -4.3364787 -7.231834 -2.7830145 1.1271273 -1.0967869 12.713297 -1.4950757 -5.9528074 1.4746084 -2.3635645 7.1654263 10.175614 12.853468 3.583116 -2.233699 6.917501 1.1771221 -3.3688285 -7.9381084 3.6410089 -2.9917865 -8.526367 1.8645868 -3.813678 8.832317 -1.695474 3.2706547 21.829906 10.685392 -2.6386423 9.532081 3.1748774 8.105652 4.261181 -12.4904585 0.7425603 -6.005547 -0.9738262 -1.5240198 -7.201264 -2.7093277 4.7668285 -3.838957 -1.5756708 5.0632873 8.925359 -1.7146772 0.06823158 4.1739316 -0.2321607 -8.109966 4.064044 -2.3876424 -9.859555 -18.659222 19.12901 9.56935 10.268072 -5.7941556 -8.497192 -1.196035 1.4369501 3.9060574 -2.697123 4.699319 -3.2523124 15.043689 -7.920841 -2.5969048 -7.189462 -1.3200852 0.7142969 -0.044298038 -0.4374357 6.393985 3.807399 -3.4608178 -3.1794696 6.0588818 -11.349357 -16.51764 -1.2808956 14.820052 4.2143664 -1.2291857 -3.958534 2.105763 -0.5173978 -11.17661 2.320648 0.92650586 -1.5988535 17.444292 -10.915177 -0.9263903 -0.6704897 10.10964 12.14901 10.145265 2.1965551 -12.1764765 -6.953873 12.327148 -18.521488 16.011915 9.972349 -15.132917 6.784597 2.415243 4.175607 -16.483469 9.497653 25.48545 10.163311 1.8811239 -6.1019506 11.942009 18.709156 -7.364515 -4.3637943 -1.57285 8.111156 22.293013 -8.469149 -5.930454 9.625073 -16.147224 -0.16171321 14.754219 -0.993835 -23.21464 5.9141703 -6.358292 4.6288605 17.947311 5.358483 7.9425216 -13.164668 -12.652488 3.7140143 -5.5257835 -3.870158 13.239952 -5.1561646 28.987463 10.4846 -9.789469 -7.414694 4.3627605 11.130877 10.523217 -3.354621 -1.2198336 -1.1804128 9.879395 7.186246 -4.2313952 5.820929 -3.0965822 -2.4573836 -17.602962 -4.6688995 2.7630575 -6.998172 -5.032814 0.32846498 2.059148 0.8481457 8.38467 3.1474695 2.374973 5.395321 -6.929566 2.4550624 5.139534 -3.1191633 -1.6495667 -0.7204301 2.4057515 -11.171776 5.1629534 12.559505 1.0941981 -0.38441527 -2.7893558 -2.749455 5.455711 6.021941 -0.48860013 5.349642 -3.963769 -3.2801542 -0.30547285 6.601824 -0.24657774 7.2708645 -0.4587854 -8.09752 0.44531673 -12.12598 -5.12418 3.0535667 -8.492504 -8.53465 2.0047886 -3.7354283 5.202322 -5.485178 6.151881 11.108748 6.538317 -0.36523694 -8.218179 -0.89722073 3.466136 0.9669461 -7.817746 -8.061263 -2.6078353 -9.809769 -9.784521 -0.90402573 8.59773 -0.2502321 5.390466 -4.277727 -3.3932858 -2.4461346 4.9171014 9.341317 -0.8737563 7.218327 -0.1970299 4.9072027 4.3427186 -15.550679 -1.6827215 -2.597395 -5.775794 -7.3382382 -5.6811934 4.4331813 -8.735502 -1.0566571 3.4489572 3.1690373 6.7996716 6.747384 6.4905305 -5.5045238 -0.6584232 12.525688 17.67117 5.1754904 4.994228 3.0652857 6.7310996 2.446236 -11.911149 -9.787462 -3.6353822 9.207181 11.265273 -11.516529 -2.5322824 -4.046522 16.67542 5.9241796 -0.05788762 -4.0412645 17.658272 -3.487241 3.7086053 -13.575584 3.513805 -6.569602 5.5089865 6.0733037	Cassiaoccidentalin B is a flavone C-glycoside that is luteolin substituted by a 6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-L-ribo-hexopyranos-3-ulosyll residue at position 6. It has been found in Petrorhagia velutina and Cassia occidentalis. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone, a disaccharide derivative and a secondary alpha-hydroxy ketone. It derives from a luteolin.
70680260	-2.8598511 1.8778245 -3.279099 -2.9542148 -2.0057802 -6.9685187 -5.275423 2.4058554 0.965419 2.013366 8.8243885 -8.587167 0.52407414 13.609038 8.0340395 -1.4741791 7.989031 -1.188119 -15.088193 2.6469436 -2.4422143 -7.112065 -0.22718832 -6.382595 1.0709232 -3.3268058 0.48700297 11.830406 -2.9205518 -2.2175407 -0.6321653 -1.1934401 5.061085 2.5811555 3.4914694 4.9292703 0.98682076 1.9013549 2.3280182 -2.6457896 2.0180004 0.614119 -2.407172 -9.689655 1.7717406 -2.0442696 7.657634 -4.7659616 3.3926256 8.130353 6.4748473 -1.6309813 4.633528 7.2966366 -0.29881784 2.3998616 -7.2272673 -5.8120832 -4.8077054 -4.000493 -0.9598621 -3.4370494 -1.5514045 4.443179 -2.3159738 -0.4471093 2.4251392 2.5558453 0.91917366 5.681088 4.017429 -2.880568 -3.4762778 1.2954028 -2.7147517 -4.4015393 -7.896274 11.140354 9.035351 6.054279 -1.6829882 -5.24633 -1.2258189 0.72019345 1.165064 -0.88519394 -1.4472423 -4.07513 9.781051 -3.0103786 -1.9884776 -5.235078 2.2356544 -0.16562186 2.3112643 2.296236 3.1348321 0.4387954 -2.9599872 -1.0570965 0.68926406 -8.582407 -9.393113 -2.998294 4.286773 3.4425395 0.488124 -3.805423 3.6036398 -2.855906 -5.0633283 -0.44387585 -5.3456693 -0.8144702 6.0807633 -5.6825566 -0.35417223 -1.2842468 4.154056 9.613472 5.557156 1.6753211 -2.4281886 -2.0332415 7.1840067 -8.550379 6.6329455 5.0592313 -6.6224976 4.1709404 4.0422373 1.9704975 -10.485345 4.1515417 12.206332 4.6831164 -2.3477044 -2.6207063 7.2421002 10.8446665 -5.232293 -3.9770625 -3.570214 8.038441 10.332624 -9.705224 -0.9492664 0.6719864 -8.556139 -0.037954614 5.9911604 -2.4788635 -17.630474 4.722556 -3.127065 2.1273036 7.1198025 4.016088 3.0129745 -8.823077 -6.68493 2.5753262 -1.2651719 -6.424845 9.573569 -4.0375996 11.03052 7.6866255 -4.108505 -4.199289 1.3907396 5.696212 5.705622 -1.2052034 -0.69062585 -0.84797657 6.3563066 3.1520884 -4.9113197 1.7207813 4.472315 -2.5142012 -9.8388605 -4.011468 5.1118507 -3.0279727 -6.8199897 4.0103226 0.68016434 1.6245874 4.256029 1.7486433 1.7489743 0.04441321 -5.374555 0.028104082 4.4085813 -3.3296185 -1.5048001 -0.6808803 1.8365074 -7.659735 2.8526886 4.579194 -1.2746781 -1.2254798 0.37461358 -3.5441296 4.8888354 1.4768178 -4.9311953 6.0207653 -0.2700088 -2.3076937 4.0337973 1.2701479 0.66544837 4.710823 -0.798342 -3.4576247 1.4098966 -5.411472 -5.288102 0.2221487 -7.2892137 -0.9479614 7.42259 -2.3749735 2.8238068 -4.6859365 5.2296166 7.96237 0.8347037 -2.01892 -2.8305385 -0.3517661 -2.1790175 -1.188104 -1.9664829 -4.759382 0.6947955 -4.8289714 -4.6087093 -1.6712558 2.4422624 0.17609477 3.8083515 0.05914903 -2.4954515 3.1247697 0.4597204 4.8573756 4.059376 0.10875004 -3.5850904 -2.9880824 3.0856724 -8.122602 2.1114302 -5.8427176 -0.87805235 -7.8264394 -5.499978 4.764862 -6.858 2.7584844 -0.14517353 2.6665666 2.1669052 5.2064867 5.0180902 -4.1437397 0.78061813 12.000633 8.655343 -0.5705272 5.1470566 6.050044 3.555393 -1.9277567 -12.725721 -3.4602146 -8.764192 5.6771574 6.3723783 -6.5884466 3.3246958 0.5811986 9.30756 2.9584885 2.8552892 1.5148605 9.070336 -1.377477 1.130675 -5.484212 1.9459159 -0.6485915 3.375129 3.5765913	Celebixanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 4 and 8, a methoxy group at position 2 and a prenyl group at position 1. Isolated from Cratoxylum celebicum and the roots of Cratoxylum cochinchinense, it exhibits cytotoxic and antimalarial activities. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a member of xanthones, a polyphenol and an aromatic ether.
9865587	0.3873798 10.402125 -3.1685457 -6.2509923 1.0007151 -6.8524213 -12.710579 3.9540937 -3.6345901 3.7396624 7.059785 -8.227235 -0.14541996 11.156834 2.317762 -0.68378377 5.29273 1.9151688 -11.499053 6.476011 -7.472843 -0.57637894 -4.9821563 -9.023338 -3.0381563 -0.8143865 -1.2611523 11.213337 -2.9995883 -4.286166 -0.113126114 1.9369711 4.8883095 6.577192 3.474604 4.132485 4.5144935 4.0978985 1.1952789 -2.5531652 -4.5255046 0.62988853 3.7952726 -3.2458627 -3.5059743 -3.3785663 9.037609 -6.332101 -1.4445919 3.6242695 6.932568 -0.01141195 5.387509 2.8496134 -1.1991812 1.2139512 -3.1372993 -3.31629 -7.341476 -0.8385774 0.2969659 -1.7359295 -0.7852243 5.2869935 -3.6404285 1.2138052 -1.5439543 1.3466406 -1.2154435 4.299883 -0.9563827 4.8899817 -1.9047638 -2.0882354 -1.8522742 0.15408236 -3.7998593 9.426732 8.738193 8.519399 -0.124577746 -5.8775945 2.9678633 2.2184844 -0.28712818 -3.29137 4.089701 -2.042462 11.177792 -6.334368 -3.692085 -8.762811 -0.76110387 0.66716963 -1.1092825 4.0541844 -3.9199967 0.07435227 -7.25095 0.80642074 -1.1466097 -6.562426 -9.509663 -5.2650814 5.7025905 1.2392117 -1.5153735 -3.3337138 -1.5259832 5.945232 -3.4249082 -4.955459 -2.5808594 -4.8247643 11.243654 -8.01692 3.1146514 3.013357 4.7792816 8.115552 2.4459972 -3.4764736 -9.29579 -0.39774334 9.636054 -6.7971754 10.764799 6.513091 0.61299413 4.3742023 5.4871745 0.8938359 -13.431988 5.30212 12.891042 4.308563 0.6764895 -4.1482544 6.3416433 8.052811 -1.7070231 -1.1104364 1.6130526 6.847161 7.875656 -8.237135 -5.4185734 6.9762335 -11.207322 3.3033588 8.485207 -2.5609381 -12.632513 0.74649274 -1.1374052 -2.960513 6.569475 2.5413485 2.8960285 -8.952266 -2.549125 -1.269669 -9.431165 -3.251375 1.2556214 -8.680551 15.310832 3.1019275 -1.7442089 -2.6316156 -4.432267 -5.353741 9.801433 -5.1177454 3.7672117 -4.380918 1.3661284 -0.5559839 -3.5726764 2.7313776 7.244381 -0.57105744 -3.795693 -1.5088848 8.358173 -1.8673314 -5.01257 3.0464692 -2.4408784 0.23148587 14.310311 -0.8350162 -0.05802606 -4.7163315 -6.5116673 -1.3070245 2.0624192 -3.571821 -0.4898873 -1.283418 6.5382733 -9.136869 3.2905793 3.8714848 2.2393365 7.2385497 0.8520212 -1.4629703 8.018002 6.7865553 0.21009532 9.313972 4.205024 4.598964 8.674044 3.9809856 -0.19724017 1.012892 -3.785132 -0.20677622 6.4599137 -15.061354 -8.180111 -4.578844 -6.5618024 -0.58835125 6.2868776 -8.149954 2.8299892 -3.3754654 -2.751564 6.184788 4.208747 -3.8075302 -0.3917759 3.7020628 -0.24881402 2.0566645 2.878841 -0.53586555 0.60714257 -9.414603 -7.9600806 1.3231263 -2.996484 -3.9091806 5.5167217 3.2218096 -5.678092 -0.31332994 6.9675145 4.767437 7.2975173 -1.3430458 -5.6900115 2.5341985 6.547708 -8.058146 0.30911088 -8.585076 -4.52593 -2.897767 -7.18448 6.6019616 -9.926767 -1.8008828 -3.628547 0.32067776 2.7879903 4.693947 0.113824904 0.28366643 1.5945274 8.93872 15.972983 -6.9083657 1.5163611 1.4681582 -4.2845964 -1.8989279 -9.597357 -8.053555 -3.9572394 6.042741 2.0457501 -6.2622952 1.6450846 -3.3025663 5.3802204 -3.7502942 2.5239286 0.7769868 9.498477 -4.3190923 3.3037128 -6.529578 2.6033633 1.9942827 0.84625757 5.4728947	SD-06 is a member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(hydroxyacetyl)piperidin-4-yl, pyrimidin-4-yl and p-chlorophenyl groups, respectively. It is a member of pyrazoles, a member of pyrimidines, a N-acylpiperidine, a member of monochlorobenzenes and a primary alcohol.
91972211	10.62817 28.224411 6.443388 -14.790692 7.316862 -29.854488 -9.548034 19.049091 -7.2262387 21.546019 29.422241 -23.374027 4.4623265 7.948638 6.5706015 -12.701889 10.978161 9.840971 -46.816956 14.496778 -21.209736 -18.636862 -17.024721 -31.881336 -21.634659 17.400867 5.692011 32.402325 -14.790014 -20.339798 1.1147237 -7.469974 -0.3766381 21.439415 35.205864 17.632809 0.20370989 35.72808 -1.5320137 11.934629 -10.381702 -15.437656 -7.6911774 -9.875592 -31.99251 2.5221732 5.0129194 3.7903843 -5.47641 16.977327 31.260384 7.8597665 22.520947 19.647154 22.61191 -16.208982 1.347406 -0.5738948 -6.2202826 -18.730062 3.446243 -27.491907 9.703715 35.494995 3.0702286 0.14701623 5.5610785 0.5453709 11.460753 -8.220274 4.223018 2.3368347 -25.632406 14.951921 -2.1291173 7.483756 -19.452244 21.037514 10.560984 8.643169 -15.878939 -8.512164 3.1353729 23.943401 4.850356 -2.8804898 12.749374 6.931062 32.683598 -22.8547 -0.23986508 5.7363443 19.967299 -1.1101629 -7.632961 -3.6155756 13.75213 -1.8202351 11.626823 13.09028 17.095194 13.794996 -19.29372 -2.3766985 -14.214921 7.592218 3.0873632 2.7656784 15.433456 33.75866 -24.269484 2.5535672 -26.6709 -8.523981 12.820289 -1.1022011 -11.982778 11.598842 23.133833 27.980099 37.847855 2.1463528 -24.73343 0.62384295 22.731823 -48.194283 39.466084 33.12827 -8.025654 34.450302 29.036474 -12.503296 -22.543941 23.038061 37.609455 -6.4263997 14.948025 2.0296047 43.26291 19.31419 -8.5333 -3.9777 8.894965 22.712038 40.77272 -45.003925 -14.225454 41.986717 -36.290985 3.2682965 17.272732 -2.1510756 -35.463264 8.105053 -14.446288 10.389516 21.593538 34.493332 45.398495 -14.811587 -28.527578 8.259937 -26.644703 -18.178976 22.897367 -7.157847 33.12199 27.707989 -19.929071 7.8567867 9.021053 22.438992 10.067118 -2.611116 0.18684566 -3.939614 42.407276 12.872148 -17.25239 -15.872257 1.9791635 1.4344401 -12.211673 -1.6780303 27.053936 7.0706167 -6.1099777 -6.6268673 10.573585 10.607013 17.409357 28.451057 1.7011304 -6.977105 -2.2462163 14.771674 8.132323 5.0677624 7.19337 2.2378674 -11.899392 -8.843849 16.33758 15.841065 8.171054 -7.86039 3.2828758 -8.897768 13.791266 9.352024 -2.8130467 7.09552 11.795228 -12.2892475 5.058528 6.6735535 -8.180208 0.5744981 23.290627 -8.772914 -10.127317 4.6841164 -16.800491 13.514671 -42.78213 -2.9195285 -17.253675 -1.4556147 -6.839699 8.693033 4.37974 14.559806 -11.197344 -12.506209 1.5158265 2.5557415 34.169476 -5.999673 -13.609382 -9.739456 2.0732632 -4.1196485 2.6034908 -8.673673 12.561132 6.268076 1.0624298 -10.480927 -9.929821 17.109953 25.6291 7.950961 3.353576 4.1038666 3.0088642 0.6255135 16.851376 -28.040977 -19.490389 -11.310911 1.8192149 -16.674105 -8.787019 -9.227415 12.091838 -2.6634226 15.772208 -6.790714 21.548721 -10.226133 -9.527163 1.1740485 12.173189 0.95882976 17.75973 26.14827 -7.315078 -13.676321 13.386559 -6.169059 -8.428551 -0.964221 -14.21787 0.6973774 23.867138 1.6666251 2.549068 -11.649745 19.106728 6.6453366 21.885956 -1.1408943 21.959276 -5.2911363 9.786894 -20.926321 5.151855 8.777047 9.153664 11.368859	(18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-).
91825625	0.37955993 1.9965067 0.49612844 -4.754238 -0.61831754 -3.4695199 -2.657347 6.28291 -2.8679156 3.9746947 4.6636114 -6.4021645 2.1453784 3.3978734 1.5259784 -3.0971847 3.7425926 2.0707066 -7.8063455 1.6032312 -4.766536 -5.1102905 -1.5181032 -8.683132 -0.45850438 2.8480515 0.6176374 7.3647056 -4.61982 -4.3666224 -1.1778197 -3.7605124 1.3977851 4.3773723 3.0134552 4.1169496 -1.1807957 8.429056 -1.6322774 3.6652732 -1.7294273 -4.605273 1.0590781 -3.0415733 -3.7781377 -0.79334414 1.8335924 -0.4210004 -1.0608056 6.0065203 5.7900953 1.1671914 5.071038 5.204823 1.246895 -0.9976058 -2.425661 -2.0692756 0.19162032 -0.67584044 -2.1885796 -5.684604 -0.97302 6.7041783 2.295524 -0.2109159 0.6975296 -0.09302087 3.2348802 0.2850259 2.575429 -0.3456534 -1.77794 3.4908795 -2.4352622 -1.6701783 -4.586996 7.0958257 4.5532866 4.2512693 -2.809993 -3.3842995 1.3360571 3.2355888 1.9753445 -0.28762358 0.71373343 1.3964797 8.615439 -4.290565 -0.59237033 2.529256 2.756609 0.40444836 0.20539194 -1.4884522 1.5406963 -0.5970094 -0.22708496 2.723969 1.7186506 -1.3798037 -5.8431616 -2.0235372 -3.2002904 2.911308 0.90651965 -2.5440254 4.1213217 3.0964859 -4.0579257 1.1844729 -5.978256 -0.116857044 0.85695845 -1.7774526 -0.67517173 -0.573013 3.8702323 8.084426 7.075505 1.4071531 -4.277643 -2.7617102 4.550736 -9.528019 4.148549 6.305973 -1.1895602 3.1265988 6.3145795 -4.332887 -5.3399887 2.0935874 7.561117 0.33496112 1.3190277 0.009301171 8.510012 3.8370214 -4.2879395 0.054027893 -0.5262302 5.4554763 8.826939 -9.832298 -2.5242143 5.1401844 -7.863176 0.7231552 3.6909528 -0.91828156 -9.387918 2.4531412 -2.5704043 2.170789 4.1862736 6.003202 7.746281 -4.0513935 -6.007449 2.2627904 -2.825374 -5.70557 6.1776175 -0.8135583 5.615224 5.923855 -2.8218815 1.9318657 1.3828448 4.1157837 2.0269642 -1.3596342 -0.17037202 -1.2647346 9.156413 1.9235754 -5.785928 -2.9605055 3.9720135 -0.1979935 -5.374119 -0.3752893 6.3899016 1.6470098 -5.7044477 1.4567672 1.7595387 4.486677 5.11275 5.790073 -0.9997561 -0.27849555 -3.544965 1.0324674 3.0332375 2.6288555 1.7643385 -0.29725802 -4.7663274 -3.9150302 3.5392249 2.916798 -1.4321704 -4.796053 0.012578033 -1.8260189 1.954308 1.6825633 -2.1789806 3.0704772 2.8519347 -5.1111846 2.333685 -1.6341965 -3.6064396 -0.8802834 3.6285121 -3.0854974 -1.0195897 2.541162 -5.1534386 2.1491964 -11.834752 2.0604835 0.7663626 -0.8883447 -3.396099 -0.1614069 2.1207964 3.8777761 0.6930226 -4.35921 -0.7058457 -0.07587202 5.096659 0.7047752 -1.7648029 -2.080486 0.9486429 -3.2954516 -0.86357796 -1.6840461 1.8386555 0.49646145 2.2711067 -1.11879 -3.5012627 4.1304255 4.2870007 3.0091963 0.4541477 0.3342506 -0.8339851 -1.8416525 5.683125 -5.7226343 -3.226276 -5.974366 1.3654865 -5.384674 -2.5876873 -0.24472503 -2.2217526 0.3124249 0.6155026 -2.6875594 3.409354 0.9455088 -2.6128933 -2.6069536 1.5649002 6.4426804 3.7401297 2.946164 0.41077977 2.093738 2.87123 -3.5957189 -8.306421 -2.081054 -4.2438135 1.3138644 5.7495375 -0.7244799 1.0557953 -1.8361572 7.29039 3.725343 4.5482874 1.7259293 5.446509 0.26046842 2.6730752 -3.7931252 4.688791 -0.9094828 1.6998129 4.4884944	4-hydroxy-6-(2-oxoundec-10-en-1-yl)pyran-2-one is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 2-oxoundec-10-en-1-yl group.
23615865	-1.0768902 7.304541 -3.364724 -5.591934 -0.60220784 -8.985182 -6.374101 3.4297771 -1.7439734 0.55386966 6.638438 -6.23579 -0.96650165 7.6405773 3.1654043 -1.3256814 5.97726 0.978182 -12.7543125 6.1950445 -6.5064135 -6.9405026 -1.8676764 -6.446624 -0.5072669 -0.53263795 0.9143088 8.581566 -1.7258623 -5.6844993 -0.44028974 -4.5211763 4.3779445 5.911413 2.0596068 5.8056526 3.3016655 3.0531569 -0.11590016 1.4105791 -4.1951227 1.5683932 1.9345967 -6.1898084 -3.4064345 -4.435341 6.525299 -3.6546197 -0.78366905 7.009708 7.5652504 1.3043197 4.613754 4.7898474 1.4400948 2.0743835 -3.6598473 -2.8605063 -4.6463656 -0.057858635 -0.66221696 -1.5084829 0.62277 4.9954147 -3.5672996 3.3365793 2.9694948 4.6154575 -0.6201144 4.0385313 1.2739565 3.2680705 -3.9776714 -0.13191816 -1.9030851 -2.3852992 -5.5521884 7.6910434 7.4358625 10.090005 -2.6119378 -4.5230217 1.1719607 2.836692 1.008947 -3.9702265 -0.108802974 -1.8945448 9.489234 -2.1210537 -0.57815623 -4.2799625 -2.1964877 2.7988062 -0.938553 2.753814 -0.27980217 1.0591294 -7.1223917 -0.5492081 1.1541588 -5.3670287 -8.865364 -4.276932 5.133619 0.4933126 -1.7099941 -3.205991 0.0043269545 1.1109082 -4.1020727 -5.6941304 -3.7714646 -1.3919979 5.7929745 -4.970908 3.0700395 2.271635 2.581741 7.391246 3.0240526 -1.4366344 -5.8615575 -2.6404502 9.077851 -7.555835 9.044072 7.2294235 -2.2708485 2.313913 7.546243 1.5027725 -11.18458 6.392002 11.187765 3.5901747 -2.0003514 -4.108787 5.782608 6.5338974 -1.6594099 -2.7956007 -1.2548083 5.484697 9.812208 -8.981971 -2.7611802 3.8019674 -8.761072 1.0201284 8.571299 -4.6139264 -13.886113 3.2184749 -1.540775 -1.1176895 8.72299 0.058872163 0.47725022 -8.222809 -5.919946 0.40767625 -4.577942 -4.899123 4.17848 -6.2763987 15.765882 5.535603 -5.6570296 -4.6405845 -2.5106084 2.1975968 7.466028 -1.3920794 0.8368974 -3.9150662 6.701317 3.0931811 -6.8329754 -1.6880052 7.123289 -1.6955365 -8.670891 -0.39074266 5.0920167 0.40152466 -7.0228643 4.428163 0.96937114 2.1631293 7.397626 2.0462158 1.3189538 -2.625251 -6.351955 -1.8589144 4.0039244 -1.1475608 -0.3884281 -1.1930828 -0.5181555 -10.276094 2.0478516 5.897186 -0.182312 0.770307 1.562043 -1.4756911 6.366984 3.2324057 -0.8606745 6.307106 2.328312 -1.3912027 4.953405 2.1891422 -4.2422175 0.5640044 -0.4651329 -1.7706969 2.7442899 -6.8468237 -6.712505 0.4002729 -7.6804547 -0.74659836 3.9725316 -3.6503036 -0.54073083 -2.0711198 3.5451534 7.253327 1.678191 -1.2783937 -1.8954983 1.3167256 -0.04176615 0.52116424 -0.8448945 -0.18300526 0.17904913 -6.4742713 -5.570587 0.83150816 0.6575152 -4.6214037 3.8695958 0.6270238 -5.276318 0.025786892 5.388482 7.921708 2.579051 1.4587588 -5.338579 -1.2525561 7.8356624 -5.05761 2.386861 -5.209549 -0.74870557 -4.311394 -4.9779453 2.0660422 -7.479124 -1.0114369 0.7779401 1.2985438 4.0700665 3.6677585 2.9108732 -2.900561 2.4358418 11.076134 11.366737 -5.7622952 2.0916905 5.2091384 -2.7587678 -1.2553964 -12.956821 -6.316487 -4.4385695 8.845651 6.4204435 -3.82781 2.4556937 -1.284295 7.8782754 -0.8324515 4.5795846 -0.52134943 8.107173 -4.9182897 1.1678061 -6.546931 3.743309 -1.3076026 1.3573464 5.692097	Hapten OTAf is a synthetic phenylalanine derivative consisting of a 1:1 diatereoisomeric mixture of ochratoxin A and its isochromenyl C-3 epimer. It has a role as a hapten. It is a diastereoisomeric mixture, a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, a (S)-(+)-allantoin and a phenylalanine derivative. It contains an ochratoxin A.
122391335	5.246219 8.261208 1.8465188 -6.7297373 -2.428279 -9.959817 -4.1249585 2.7714572 -8.815594 7.016779 12.532239 -8.710011 5.355639 4.431885 2.7725925 -5.001959 4.7868195 4.6592717 -14.977771 5.630543 -4.190376 -5.3055806 -1.3612276 -10.4530325 -6.0942345 5.4105167 5.229527 14.71344 -6.997301 -7.1596613 -2.642312 -4.7207575 -3.379273 6.3103437 12.509692 8.921352 -1.3479542 8.100456 0.23374337 6.2679996 0.22973326 -6.4058976 -1.0287764 -1.321469 -7.7254443 3.3448908 -0.6177045 0.59473133 -2.8990054 2.3715508 7.2099905 5.620951 4.618677 5.770788 1.6337622 -3.680691 -2.0235076 1.7336782 2.1595356 -5.623662 0.8539264 -9.113222 -1.3016436 11.151945 2.46792 -1.0409203 3.0462008 0.9644535 6.43149 -10.123752 6.8320475 0.16237329 -6.933209 2.6504762 -1.7999074 0.88570267 -7.6873903 8.993886 2.306901 5.713675 -5.001702 -1.4332843 0.76845825 10.897627 2.2456675 -2.7044134 -3.429426 0.65153027 10.964631 -4.917127 2.986788 2.8067107 7.2658443 -0.8493947 -1.6611133 1.4238954 -0.41000858 -0.40982372 0.31662077 2.4919047 4.633949 0.8151824 -6.5914364 -3.4594288 -6.019769 6.405401 -3.5680304 0.642934 4.348289 8.29676 -6.978066 -0.66112983 -11.547224 -4.78027 -1.0706877 1.5769169 -7.2759066 6.465178 5.4972634 9.711531 13.617779 0.57506883 1.7199689 0.42895302 8.133166 -19.056076 9.772755 12.144679 -5.4759555 7.576868 9.183692 -5.40898 -4.7030716 3.1596444 7.798129 -6.1591926 1.1684365 1.5860527 13.690272 3.8107886 -4.8307395 1.1485701 4.301792 5.6167684 11.093304 -15.586171 -5.1551733 8.076487 -5.2790647 -1.1197042 -0.9055906 -1.3999664 -9.46921 3.0543506 0.39259177 1.9592865 0.6551054 10.065542 14.956115 -1.4381196 -12.136858 6.9930706 -0.64749336 -5.5267434 7.9151664 -0.13142073 5.6537395 10.80606 -4.029831 5.0155854 0.48483273 10.707734 -1.8878047 3.74847 -3.4088123 3.4506555 15.977363 5.293049 -7.7718635 -6.791226 3.097457 1.3636932 -8.909792 -0.63017035 6.6293535 4.758359 -6.3998127 -1.5534829 4.3981256 6.830466 4.734785 12.767693 3.1474922 -4.066849 3.1873312 7.260258 8.752106 3.8016307 7.068148 1.0526153 -0.5695047 2.7054288 2.9375129 0.57072836 4.917594 -4.7930284 1.0974776 -5.5653286 4.0538464 -2.3992236 -1.9693433 2.7638192 5.1397624 -9.02622 4.28923 -3.9488711 -1.0411335 -6.270539 7.7199054 -4.0722017 -2.9283707 9.6579895 -4.9335957 5.280887 -15.124294 3.4222643 -7.920817 2.1594484 -4.2920465 6.282379 6.033709 3.5435247 -0.408008 -5.1761265 3.2296314 -2.543145 7.8458343 -4.6763825 -9.013032 -9.1980295 -3.3884573 -1.0979627 1.2327096 -3.9219854 0.7577437 5.235245 -2.556181 -1.8419561 -4.565147 8.466435 7.9400887 2.9062421 -1.4450008 1.4630082 3.1075234 -5.1232157 9.620621 -1.3450254 -8.627542 -3.6310704 4.644497 -7.8727975 -2.251608 -3.1010282 3.0022407 3.157273 9.785572 -3.269582 8.211772 -3.7998414 -5.314325 -2.0945399 0.8109404 3.20983 1.1290787 12.379232 -0.35631758 2.00191 5.849359 -5.121878 -8.493826 6.0517235 -4.9621863 1.8258334 9.230119 5.5709925 0.6840505 -1.7339786 8.950598 6.3159533 6.8567376 1.7124113 5.6670485 -1.7720257 1.3543993 -2.845592 0.31084397 2.2574446 5.895207 3.3254626	14(R),15(S)-DiHPETE is an icosanoid that is (5Z,8Z,10E,12E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 14 and 15 (the 14R,15S-stereoisomer). It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 14(R),15(S)-DiHPETE(1-).
90658055	4.371886 12.400857 0.4068208 -0.105981246 1.4123056 -17.03414 0.90654254 7.5815406 11.96658 3.8964672 6.280155 -7.815334 -6.1496615 14.322048 3.255815 -3.0522316 5.518326 -2.109901 -24.07739 11.649598 -10.478468 -14.9961405 -12.009785 -4.256846 -10.278518 2.0128922 -0.8608042 9.888462 -1.691389 -9.152429 0.074428305 -1.218464 2.9621487 9.460827 17.219095 2.2830164 0.37045032 9.476593 -3.4485319 -2.7282856 -8.418703 4.0308647 -0.10796362 -5.1040297 -6.576877 1.5739762 3.9137294 1.6623416 0.930784 7.8523617 12.904534 -6.3185954 8.800489 3.8765671 12.184425 -4.595155 -4.1568513 -0.8617753 -9.389217 -2.2921185 3.593101 -3.5965843 2.3913536 7.222681 -5.058138 0.13750812 2.7720056 5.7842965 3.9635568 -5.9173207 1.8002056 4.848489 -12.50797 3.5410256 -0.07660808 -3.3299487 -16.572607 9.751149 4.2629304 5.4704275 -7.126032 -9.558814 0.0883185 3.3911111 -1.231265 -2.903784 12.327763 3.6375325 8.579666 -6.0510583 -2.6888704 1.3494844 1.9571891 1.0902691 -7.7847466 1.2089024 9.958609 -0.054803997 3.6113155 -3.3936868 6.138909 0.09666687 -13.598318 -1.3784176 8.241442 0.2029045 1.8709439 -4.8423805 1.9214791 9.56433 -10.333245 -0.49386427 0.71650296 -0.27997267 16.051748 -4.5528374 -0.789345 -1.0703528 11.3845 6.01549 12.42341 0.43312544 -18.092722 -3.1996875 8.319531 -19.066198 18.69267 8.414557 -5.0666747 10.939581 4.781402 3.0892181 -15.678714 13.713704 21.620125 3.2516463 12.805398 -0.10295689 13.868256 15.904779 -0.84732056 -3.3655987 -0.1519399 6.454909 20.847168 -5.3564167 -3.33776 19.513145 -12.8258915 0.9834535 10.522134 5.4823694 -18.984991 -1.979498 -1.1387612 4.329906 16.375927 11.23681 12.511658 -6.710047 -11.98954 1.8776723 -16.600428 -1.5443966 4.8584557 -8.691825 22.601439 7.9556756 -13.706742 -2.1398156 7.9227667 9.536498 8.450011 -5.067503 -1.9842598 -3.3768265 14.232423 9.425441 6.240489 2.7949333 -6.2289 3.2751281 -6.7128744 -1.7993466 2.9197185 -5.6625037 0.53676456 -4.005238 2.465559 -2.3894043 7.4925594 8.452005 1.7469306 1.4165707 -5.0375595 5.807467 1.2805338 -3.7545812 -3.4484887 2.457118 -4.1361156 -5.6747117 6.5340214 12.301427 7.6013107 4.606095 -0.2483016 -3.1691473 4.8372145 9.764599 3.8189392 -0.4619647 -6.2594385 2.4178963 -4.968803 5.292633 1.29495 4.4334307 4.578089 -5.255161 -4.5445232 -7.6959777 -3.1910574 4.5034256 -6.426078 -11.475953 -6.690781 -3.68658 2.1378608 -2.0819845 0.114782825 6.38369 2.058224 1.833854 -3.234713 -1.7180898 10.942601 -1.84492 -5.992135 -4.8149424 1.2363455 -5.845136 -5.305398 -3.568655 8.180398 -0.7854325 2.5979347 -2.7879262 -1.7715384 -2.5181222 5.518017 4.900459 -0.012907743 3.9118328 3.4047616 9.266572 -0.04015825 -15.45636 -4.1027956 1.5781947 -4.2719545 -2.1092603 -1.7212352 -0.44612974 1.5262557 -3.953781 3.4380763 1.2672999 4.9319587 -0.6242397 1.9680562 2.7186046 4.3060884 -4.580882 14.551359 7.791359 2.8897007 -9.444355 2.4161 4.191429 2.7947395 -7.9761524 -5.139708 1.7036678 7.4795566 -11.233 -4.8093123 -5.7688956 8.668797 0.9447626 1.8851364 -5.6350036 15.916562 -6.5207667 1.8129275 -11.755261 -5.697852 0.012988925 3.5070257 5.9900026	DTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose(1-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose.
10891603	3.4770818 6.5697827 2.554021 -5.5879016 -0.7271863 -3.4589176 -5.6616125 1.2393912 -9.484471 7.3615255 11.635847 -6.2311854 3.9108808 1.3052269 1.4915758 -3.1649492 4.0838284 6.0346727 -10.100071 1.3364608 -0.79603124 -0.9709523 0.96028435 -9.4332485 -4.3546433 5.43328 1.3146828 10.76913 -4.73203 -5.343957 0.69958526 -5.1375995 -3.8522687 3.6514568 12.764359 6.834168 -1.2921127 9.833342 -0.96189934 4.913967 1.9923928 -10.344689 -1.7139429 -1.4189687 -7.6885977 3.2401247 -0.23291829 2.154829 -1.8769226 4.6402426 7.0907946 5.424652 7.1512585 5.184597 1.7973381 -6.543827 -1.0565425 0.6678622 0.774066 -4.4897785 -0.34617424 -9.303604 -0.7415235 12.150652 4.36203 0.85730964 0.9027351 -1.1777778 3.9485524 -9.339486 3.2408755 -3.2459464 -3.6137304 2.3173175 -0.98615813 3.4652658 -1.7287339 9.13373 3.989961 1.208954 -3.9540644 1.3002493 2.7194197 10.066302 1.830885 -0.11016399 -0.47858033 -0.5183054 11.011133 -8.426674 2.375354 3.482587 8.311539 -3.7424433 -1.7058903 -1.4739132 -0.84700996 1.3022007 2.9524693 5.001601 4.0059457 2.374978 -5.3194323 -0.4232171 -7.716994 6.3647075 0.5638236 2.1136699 5.0986686 7.1427855 -4.961582 2.321086 -10.250026 -5.2340817 -0.62171423 1.4922081 -7.4225683 7.244113 6.4296384 9.395462 13.86013 1.5356004 2.4821959 1.1068426 8.231234 -17.815165 8.184303 12.36245 -4.5633855 10.106415 9.834006 -8.202882 -4.2135105 2.689815 7.745106 -3.897433 3.9908237 0.2546867 11.010317 4.0509224 -4.325505 0.88826907 2.9849203 3.814919 8.379983 -14.214842 -4.4806914 10.091893 -8.090412 -0.3511693 -0.29819342 -1.8939636 -8.886845 2.6467717 -3.1290472 2.3349087 0.3563328 8.352225 14.138914 -2.6920402 -10.00031 5.037774 -2.114224 -5.1544895 9.54286 2.1152744 2.0903046 10.008476 -3.1729448 6.2534466 1.2976661 7.2655654 -0.82927006 3.1055827 -0.78705496 2.273368 11.190645 2.7993777 -7.876201 -5.9989676 -0.58927006 2.7186146 -3.8342736 -0.062433407 7.072451 2.375118 -2.4199457 -1.7014449 4.393295 6.4159546 0.946014 10.80087 -0.12704718 -0.647834 2.8496192 5.7948227 5.1116686 4.27497 5.961624 3.2520947 -0.4261938 1.4355385 2.6421292 0.31209522 3.7436562 -5.489581 0.1681827 -4.6203165 1.87914 -2.3167174 -4.470073 2.362405 6.9827714 -9.898348 2.8332436 -3.9566646 0.5853254 -5.8928266 6.08229 -5.1156187 -4.357157 9.193947 -5.6401787 3.9189591 -15.951624 4.6989446 -7.931645 -2.1181233 -4.111423 5.009066 4.40472 1.2927158 -0.9317047 -4.5716996 1.9805297 0.027542673 9.97384 -2.309569 -7.4874163 -4.824057 -2.7590415 -2.1041253 2.4172502 -2.1619186 0.44502562 5.745766 -1.2593913 -0.053417686 -4.1251717 12.343743 8.133101 0.77459383 -0.72821945 2.103596 4.8343234 -5.895969 8.800223 -3.8664262 -9.231075 -5.451542 3.8055894 -4.5299635 -4.02643 -4.0223584 3.3866298 1.7459015 6.6444554 -4.626739 8.578202 -1.9410913 -5.0598073 -2.7314427 -0.79926854 1.8571051 -1.7162846 13.081526 -0.9519751 0.9417856 8.571837 -4.91123 -6.693611 5.0458302 -4.074839 1.0898237 7.823416 7.3191295 1.511394 -4.693685 6.761046 8.374285 3.9141698 2.0866227 4.987057 -0.73732907 4.8279347 -1.9225407 3.1291687 1.097137 0.60731965 2.1389787	(5Z,8Z,11Z,14Z)-icosatetraen-1-ol is a long-chain primary fatty alcohol that is (5Z,8Z,11Z,14Z)-icosatetraene in which one of the methyl hydrogens at position 1 is replaced by a hydroxy group.
53355242	1.3080168 7.0501213 -5.4346194 -0.34984362 -6.9233336 -9.546876 -7.1930413 -2.1793654 2.5207443 10.053719 6.978542 -7.8323307 -3.1247063 15.024869 3.704589 1.1991726 9.685779 -2.5911164 -15.529379 8.0123825 -10.479094 -13.640204 -10.331047 -0.14939171 -8.910741 3.6392994 -0.6134506 17.362808 0.68229973 -8.080006 2.6780276 -1.5817425 -2.0207908 7.3836575 12.531517 0.9295587 -2.7840338 4.429292 -7.2497473 -0.7306576 -5.52624 4.8557205 9.469598 -4.885433 -1.3075122 -8.013659 4.270847 -2.2116451 -2.55224 8.94089 9.269965 -4.5542192 8.220938 -0.44846478 3.4481592 6.6133523 0.6158788 6.4946413 -2.677556 0.1054755 7.484991 -7.440302 -3.4987664 9.965646 -4.159105 -2.4141004 7.575896 8.874969 2.8716133 -4.1405673 -6.6594677 3.0606008 -8.1785965 -1.1211482 5.8216457 -7.28188 -4.321579 11.983663 5.12123 7.2323995 -3.8320198 -2.0279064 0.31337395 8.031447 4.1347475 -9.706054 7.4025717 -5.5162797 16.19241 -6.457372 2.751887 -3.2648776 -2.56651 1.3054891 -4.791269 8.53765 -0.24895439 3.1793652 -3.8345954 -3.5133705 0.7619307 -11.521152 -11.141022 -0.28076732 9.495688 3.7284565 -6.6261735 -7.731913 -6.978113 8.469844 -10.850886 -0.5513028 2.1417665 -1.3211899 10.193145 -5.781407 -1.4800448 -0.18686247 7.5744534 6.9216185 3.1453044 2.9556713 -5.9566336 -3.017185 10.18884 -13.809884 13.478474 7.027932 -7.0387535 11.016262 6.741017 3.4375496 -11.65829 2.5547144 12.903635 2.9902575 6.685237 4.505822 8.921701 10.056961 -6.0471435 0.03730662 -1.5169588 6.147039 3.0382686 -5.4160147 -5.459656 5.2588944 -6.41517 -2.2740474 -2.5526428 -4.0211396 -12.051867 4.169653 4.124649 -4.3219776 9.585636 3.7476282 5.839804 -6.4738374 -6.2366524 3.0067472 -7.5098815 -4.588816 -6.7524714 -2.9251525 12.055399 2.9983244 -8.128431 -4.008626 -0.07205069 6.8552957 3.4993572 2.044526 -3.9214084 -5.919262 2.0707698 10.634554 -3.6298542 2.9928832 -2.9885976 7.105758 -10.411316 -2.4138541 5.6364403 -1.2648542 -4.1319184 4.282609 5.064812 3.790472 7.7148147 6.5503654 6.175708 -4.6899433 3.351471 0.5124579 9.427353 1.4842558 1.8930633 3.9324284 3.508658 -2.3386207 6.2602377 9.728538 5.139444 7.520333 3.0752857 -3.0783038 2.2353601 4.5245757 1.2389572 -0.15351215 -2.7598972 -5.6242013 1.9660429 4.333993 0.17992744 -2.3399427 -2.8418424 -0.9147399 5.587582 -10.63516 -3.8449955 1.2390082 -1.8030872 -7.838641 -2.4252477 1.3928635 -0.21806087 4.4754114 1.1420877 2.7510264 6.8595853 -3.1463132 2.9899452 1.2777022 3.690444 0.47211826 -2.044386 -11.212572 -7.4055243 -2.9075437 -6.0269656 3.053925 -3.7906852 -2.553179 0.9687758 3.652257 -4.2041063 -8.02659 6.557958 2.7401774 -2.727031 6.6045756 -0.72602475 7.8481503 7.2318926 -3.5791245 0.8195652 2.868044 -7.6426053 1.5160648 -6.766015 1.8485634 -7.698399 -3.5109887 2.2121096 -3.5213964 5.7791414 0.061220814 0.17747018 -3.9650254 -6.4685607 5.453299 10.829774 -1.6953214 -0.62818754 -0.5111995 -0.7144929 -6.4873505 -11.859915 -3.717177 0.58373845 7.4147587 4.0309587 -7.771436 -13.688595 0.15192258 11.239427 4.4320045 0.18074426 -3.6341043 15.260826 -2.7226624 -3.9028645 -13.038503 2.2717555 -5.155036 -0.928754 7.202532	Paraminabeolide E is a withanolide that is the C-25 epimer of paraminabeolide D. It has been isolated from a Formosan soft coral Paraminabea acronocephala. It has a role as a coral metabolite. It is a gamma-lactone, an ergostanoid, a secondary alcohol, a withanolide and a 3-oxo-Delta(1),Delta(4)-steroid.
7359122	-1.1588236 4.343163 -0.9547127 -5.588236 -1.516595 -7.2254066 -2.4261332 1.9030039 -4.815734 0.57044435 4.4011173 -6.4797716 0.7479463 1.0337651 -0.11340366 -2.9118216 -0.893389 -0.7485711 -7.267835 4.1278086 -7.076768 -3.0765967 -1.4533193 -5.335528 -2.190495 0.24481812 1.0998807 3.532072 -2.3335843 -4.900572 0.023025408 -2.5426896 0.9166789 3.7691681 1.826163 4.2774653 0.5619279 1.8603817 -0.208891 5.3304853 -2.5200667 0.91489357 -0.31067798 -2.4527721 -6.217219 -1.5976925 3.188069 0.17386746 -2.2175214 4.1170516 5.767935 2.2810876 -0.34547436 2.9871054 1.206229 -0.2788493 2.0193126 -1.026643 -2.2800806 -1.5730193 -1.3699923 -3.085002 4.096886 4.5352287 -3.8648446 4.1655073 2.4744813 2.0984485 -0.87358904 1.4294119 -0.7688465 5.886828 -5.607402 -0.8866681 -2.5580947 -0.61416554 -3.3062928 1.9947095 1.1250852 7.155901 -2.9107854 -1.9866502 -0.63867 3.6358416 1.4531825 -3.1304474 1.2193096 1.1734183 5.779397 -0.17783797 -1.1683713 -3.4457538 -1.5046129 2.8674874 -0.7852179 2.797997 -0.2969322 0.96516055 -6.291269 0.8317709 0.84846145 -0.10682209 -2.72243 -3.118744 1.3441943 -2.1722076 -1.7353632 -1.3569237 -0.7118434 2.2478466 -2.50579 -6.1895895 -5.834593 -0.33345634 2.2146277 -2.3441596 3.9430723 4.053158 1.6359499 4.497765 0.4950269 -0.42861816 -4.6157813 -0.07811849 5.132111 -5.6599913 6.2222476 7.4835052 0.6149596 -0.8411105 8.135328 1.0409666 -5.9882236 3.2297053 4.8124433 0.11494994 -3.350254 -2.214761 6.1872387 -0.0024894178 -2.1001215 -0.8878007 0.38323566 4.1557603 8.740274 -8.28055 -1.5322373 1.9860578 -4.5380216 0.6079686 4.481748 -4.041432 -7.7989874 2.834057 -0.4825756 -0.24116775 3.5081124 1.6058486 3.1310468 -4.8844824 -3.4706607 -0.2634115 -2.2423322 -4.984036 1.8351318 -4.164001 9.911609 2.9113352 -2.206165 -1.2770445 -2.4077523 2.842615 3.258738 0.86488277 0.23272471 -4.285272 8.44486 4.2199364 -8.815557 -8.1193495 6.832152 -1.0580466 -4.862839 1.6665007 5.276463 3.051384 -4.43547 2.1620045 1.2463789 3.0463781 6.544581 2.4505954 1.8334184 -5.7937536 -2.1632726 -1.1563172 2.6431417 2.3549833 0.8351182 -1.8074418 -2.4163225 -4.4019203 1.1304836 2.7014015 -0.36636865 -0.40872562 3.9241383 0.396544 5.0295095 2.8316677 1.6345978 2.3188696 0.32234025 1.5215404 2.837766 2.9652004 -5.1489315 1.6050416 2.339896 -0.758483 0.15384129 -2.386205 -4.4882727 0.18443464 -8.0423975 1.2085093 0.45803663 0.48225626 -4.241567 2.304125 1.1275027 6.710067 -3.012365 -2.8203945 1.4500713 1.0262088 0.26933587 -0.32131085 0.15619062 -0.19826947 0.47449815 -0.30205894 -0.33449617 -0.12762573 0.20727462 -3.3111439 -0.5347438 -1.274758 -4.780317 1.5854726 3.761991 4.323075 0.3495225 1.2721529 -3.7095423 0.64845425 4.8156753 -2.5203323 1.7898222 -1.0724189 -0.66849416 -3.3721595 -3.3334584 2.1750288 -1.2865903 0.32137996 1.4954877 2.2757287 3.2772152 -0.40947998 -0.43890917 -1.411714 1.1711328 4.8373823 7.935522 -3.4961948 1.0593357 3.1509447 -2.0110354 -1.4812746 -5.673219 -2.8331442 -2.5044315 5.580997 5.5489135 -1.0495949 2.4898052 1.1453335 3.7042387 -1.5745621 6.851808 -0.50572634 4.837299 -4.6470046 -1.5986612 -5.427669 -0.33896154 0.45071876 1.5312164 2.8266218	Phe-Val is a dipeptide formed from L-phenylalanine and L-valine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-valine.
45266526	1.4154508 2.063867 0.93784213 -3.1309028 -0.45770943 -3.6119437 -0.88769835 2.7197976 -2.462915 1.9019984 2.7745326 -4.5651865 0.60554904 -1.5076272 -1.6565571 -2.2919428 -1.5342158 0.98467505 -4.129448 0.26902524 -4.297237 -3.757723 -0.7777889 -5.7239203 -1.4851446 2.9108427 1.2662791 2.8762913 -2.3992422 -3.2548928 -0.3161376 -3.5059602 -0.5564869 2.692396 2.9419835 2.5574636 -1.7251459 4.8301716 -1.075379 5.110032 -1.7051655 -3.5998173 0.16435133 -0.8149668 -3.874067 0.7728103 -0.8715333 1.2292485 -0.92744386 2.9893258 3.9520135 1.5673479 2.3027477 3.109558 2.4647365 -1.860834 1.8316026 -0.7673594 -0.3347292 -0.8054356 -0.8155 -4.285254 1.3497698 4.615042 1.8229035 1.1722982 0.9017975 -0.99161595 1.0064312 -0.8142271 0.7222129 0.28482407 -2.9657395 1.265148 -2.045941 -0.12005705 -0.9088532 1.4454049 0.22611529 0.79550654 -3.1963792 -1.8916873 -0.049392425 2.274379 1.2705239 -1.5087463 1.2941815 2.4374995 4.25856 -0.97499186 0.90045553 2.022133 0.80871254 -0.17984663 -0.21969077 1.0830708 0.6492024 -0.35331672 0.6460169 2.3121774 2.596487 1.5417998 -2.692147 -1.666261 -3.125739 1.3806851 -0.41446972 0.9256895 0.61975145 3.449468 -2.3429925 0.51066643 -3.1325898 -0.23658434 1.3764693 -0.7189051 0.24220717 1.5467464 3.3034847 3.6137428 4.9344115 1.0843734 -3.2793667 -1.0044073 0.9069455 -4.8737903 3.470669 5.459337 0.30733338 1.5553304 5.4595613 -1.6784308 -3.0484762 2.1338692 3.4235349 -0.14158283 1.4617541 0.50376564 6.680612 -0.66667366 -2.522924 0.2982116 -0.08584735 3.3661146 5.1448884 -6.19389 -1.1921213 3.456012 -1.8856072 1.126149 0.3522865 0.25374863 -4.0772786 0.7358779 -0.81717044 0.80549157 3.7358084 3.6224902 5.0026045 0.13430125 -4.6970367 1.534137 -1.8528163 -3.856246 2.7778378 -1.1899319 3.4689353 2.9733276 -2.819858 2.8751304 1.1800339 5.1638737 -0.45583555 0.5274084 -0.9092231 -0.7238744 5.9266696 3.6374767 -4.371845 -6.968581 1.8741493 0.42490628 -3.190352 1.3922143 3.0003185 0.92830944 -1.7624333 0.634218 2.5971882 4.069706 1.976792 6.2049055 -0.90406424 -0.5941956 -1.099126 0.8477087 0.8090536 2.7729871 1.1862948 -0.33974007 -2.988436 -0.13178799 1.6370231 2.1141007 0.38640505 -2.563893 0.7371173 0.5860228 1.1679032 1.583939 -1.094446 -0.97341865 1.4440659 -2.518006 0.8419386 0.06941879 -4.0171742 -1.6080763 2.9358032 -1.3515269 -1.3434944 2.390892 -2.333612 2.3720698 -7.73908 0.23468211 -1.8272831 0.4370069 -3.2733822 2.7898707 0.1758821 1.6449682 -2.221168 -1.9956242 1.5463698 -0.57158554 4.33051 -0.53633934 -1.6693863 0.21900856 0.32886705 -0.6368969 1.1088203 -0.85337144 2.6215124 0.37423342 0.6806422 -0.22443882 -2.3018823 2.313455 3.129427 0.64357436 -0.9271374 2.2987533 -0.2993864 -1.2175674 3.0005558 -3.1796863 -1.6552892 -1.2449567 1.344225 -2.4202416 -0.41800186 -1.8322874 1.6962675 1.1694546 0.7661135 -1.9557089 4.2404966 -1.768946 -0.95470357 -1.4071743 0.9975625 2.1407967 2.0426161 3.1580734 -0.4371731 -1.454708 1.7045606 -1.6315246 -2.5723357 -0.5543438 -1.8876565 -0.36845258 4.670484 1.0560261 0.5630567 -0.6734497 2.7768838 1.9371651 5.13756 1.3271116 3.5212312 -1.9234138 0.3203843 -4.386485 0.9181973 -0.22287542 2.8701224 1.9414226	(R)-2-hydroxynonanoate is the anion of (R)-2-hydroxynonanoic acid. It derives from a nonanoate. It is a conjugate base of a (R)-2-hydroxynonanoic acid.
71736	-0.99636376 6.913786 -8.362579 -4.4028926 0.6302346 -6.3334527 -9.643337 2.6921296 0.13833524 1.4409362 4.4466777 -8.763075 0.067124814 9.51729 -0.47283697 -2.3455088 4.727968 1.1036602 -11.517318 9.714398 -4.8654566 -6.6022487 -6.718456 -8.139318 -2.3528888 1.3127953 0.45724827 6.2901983 -3.1930566 -9.748313 -0.5287211 -0.55697286 6.02142 11.764128 3.17008 8.148266 0.618402 2.148028 -0.2617135 1.3775647 -3.5300586 1.3866259 5.8395796 2.4562662 -6.6838193 0.0442422 11.208309 -8.635397 -2.2294488 -1.9195148 9.0300045 0.40990594 7.897856 6.6529207 2.4150522 0.9495717 -0.68488353 -3.712772 -3.453096 -3.6800284 1.327276 -7.1699643 1.0152498 9.645641 -7.491984 2.9731767 1.0082816 5.5309124 -5.4784007 5.0186734 3.0764284 4.2571454 -7.511158 -6.7231026 -5.5490274 -3.6224346 -9.085951 4.6446943 12.707825 9.616836 -1.5856671 -7.093153 2.783287 6.6657267 -1.0348032 1.4626634 3.6604247 6.5158463 14.67012 -7.6922183 -9.403211 -2.4029272 1.1658804 7.534152 -6.097925 5.1498227 1.760016 -1.6552109 -5.396054 3.0522144 4.2422433 -7.782684 -10.989018 -2.3631246 4.7189975 -2.6263292 -0.35907704 -1.3938742 -4.0431657 9.498619 -2.136669 -2.776274 -9.889882 -5.8151073 4.65239 -5.4439893 4.364773 4.4654565 2.7211602 8.9724045 4.827189 -7.1565223 -8.072679 -2.3833025 8.657879 -7.2828593 16.586693 4.6413507 0.21242048 6.150683 7.3330517 2.1701388 -14.9410515 11.240879 16.472797 0.84961265 3.2787666 -1.6131564 10.93664 10.087688 -0.35093364 -0.21329984 -0.0052378774 3.6980445 14.018384 -9.872801 -6.380129 14.2865925 -9.442921 -0.8237873 8.455966 -3.0017369 -10.3558035 1.0029091 -1.1046337 -4.874358 8.785988 4.1626463 3.3410482 -11.27968 -6.996076 -0.5800035 -17.45814 -1.4011352 1.2753592 -12.66022 20.571709 7.657053 -4.1990447 -1.8316915 -1.8132157 -4.2518306 16.88136 -0.51065636 3.0999086 -3.9757466 9.390973 5.499228 -3.5324955 5.3725734 4.831058 -0.23156166 -3.7790375 -5.442867 5.6149325 -1.9409398 -6.21236 6.5354967 -1.4486537 -1.6178182 17.626371 -0.055944517 2.1961768 -4.125291 -5.7849197 -1.4381984 -1.1703568 -2.6544642 0.7810785 -3.012238 0.87996584 -13.085188 1.3280365 4.785519 -1.4289423 3.21186 3.9399085 -6.478843 7.266712 1.0737743 3.0409732 6.303779 8.300657 10.218597 6.296282 6.492354 -5.5792985 1.7200799 -3.356883 -1.9448421 5.5333843 -8.977767 -7.8944263 -1.3904967 -12.612916 -3.7061083 7.5888596 -9.229739 -2.4954665 -5.112596 5.317797 7.8661194 0.39369246 -3.9721053 -0.97848046 3.7550428 0.35642862 1.5696429 0.08936515 2.8436346 2.4730926 -12.041552 -6.6234713 0.17734015 -0.16372342 -3.8933773 10.086137 2.1717703 -6.4928465 -1.0691321 8.181999 8.55403 2.5256925 -3.977583 -7.199463 0.80717 9.620993 -5.9243207 2.3414364 -10.451097 0.31674975 -5.635344 -9.520492 3.008741 -6.3258696 -2.807311 0.97730064 4.3437314 4.9122963 5.237905 1.5659575 -0.026801653 6.294616 12.73637 12.485964 -6.6365128 1.722075 0.58353424 -7.4846 -4.590219 -7.8435025 -4.1986833 -2.6292374 5.7542086 3.5206347 -1.6404693 3.9162688 1.7652669 1.925338 -1.9500144 7.757102 -1.2095811 7.6128073 -4.129894 5.4857335 -10.574943 3.1071057 7.834026 2.1577466 2.9439945	Cefazedone is a first-generation cephalosporin antibiotic having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and [(3,5-dichloro-4-oxopyridin-1(4H)-yl)acetamido side-groups located at positions 3 and 7 respectively. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative, a member of thiadiazoles, a carboxylic acid and a member of 4-pyridones.
131708321	-12.313715 23.180286 1.790395 2.1808467 4.4157066 -86.935844 7.5804014 6.6406255 40.199585 16.178015 7.5803747 -23.51674 -36.13842 22.900606 30.25595 -20.655956 9.498616 -28.568201 -85.632126 46.590286 -38.992664 -51.048595 -32.24175 -22.09168 -26.373285 5.095428 7.211737 22.683716 -10.870298 -16.333038 -3.0636332 -1.6133882 9.197629 44.82891 50.52867 12.177314 -18.964523 40.59662 5.458073 -2.3641832 -35.524067 16.64729 0.54332554 11.398042 -18.387741 -1.7476008 7.7085147 9.667247 -13.277417 75.70597 24.59853 3.9061608 41.809483 17.635132 44.747963 16.546055 -27.811327 35.060913 -17.109371 -12.286404 25.953115 -25.308079 0.27704608 16.5353 -37.063442 3.4960568 19.417202 20.072487 5.510309 -19.283897 12.562095 5.5600204 -30.639282 11.372214 -5.381849 -34.93248 -66.93964 48.833794 14.172214 27.847765 -22.506414 -32.659584 -17.723099 19.516441 17.890003 -15.518104 7.3686495 16.574434 31.687922 -8.991758 -2.2065842 -7.0665884 -14.775908 19.4661 -7.3133526 -14.878419 44.55386 -5.4319115 -3.1799998 -5.4097376 13.244812 -2.1285667 -56.344547 5.751786 34.061165 12.251645 -15.575718 -6.851699 7.6554728 13.646903 -48.95429 22.23688 17.505178 -11.238163 44.71413 -26.455013 -8.219117 24.043783 30.165752 45.24541 41.78903 10.626785 -44.29081 -34.3163 35.01873 -60.32696 67.07539 19.519764 -42.40649 29.490465 5.8203707 8.624565 -35.412758 59.701004 70.795876 12.587439 29.445578 -20.064152 49.359898 47.588238 -32.08748 -7.0137706 11.519578 11.286382 85.59147 -24.306744 -34.046036 55.479248 -34.134365 1.9808164 38.587517 -2.2460613 -12.890901 0.31980398 0.760955 23.727064 64.90031 21.512709 60.77066 -11.315902 -59.054092 2.6114109 -37.137363 12.707807 20.072365 -16.184355 95.958855 23.261759 -48.21998 -12.518246 36.802242 36.207737 35.237 -5.648393 -11.317791 9.313309 54.270462 51.50736 -12.341081 -7.3268976 -32.789497 24.259323 -40.959343 1.913017 9.012346 1.6486956 7.961353 -24.180943 19.296455 -1.1682466 30.673635 25.399908 23.468603 31.580822 -0.09891808 10.617862 24.07335 4.8512444 2.3377826 0.7719017 -10.386221 -24.927563 33.116962 57.44955 19.364328 7.4487987 -4.9055777 7.0264764 5.4175 38.711662 -4.448817 -7.1621103 -27.427784 -9.555138 -3.1806579 26.781084 -6.6196194 -11.593224 6.7512045 -24.162308 -20.351446 -7.605459 -17.865303 34.328396 -12.118396 -44.794285 -30.30846 23.817907 18.987875 19.894165 0.7517193 27.302814 8.772572 9.954793 -7.1181946 6.893532 41.0946 -1.0679458 -55.09933 -24.164692 -11.314685 -10.506975 -9.095958 -0.82374156 16.394993 5.8043785 23.21524 -33.128498 -17.26861 -14.7170515 11.80008 17.950113 -17.070335 22.301153 7.5338125 26.459654 6.494199 -52.859108 -15.827397 13.282046 -18.834623 -22.867346 15.9099865 2.153123 1.3246806 -27.075363 23.058786 23.038076 29.059528 3.8109863 5.89507 -2.0118957 5.172064 20.720873 59.117985 38.333866 -4.5135355 -25.93682 32.884293 13.589266 -10.680028 -13.065131 8.284969 15.424147 50.57796 -42.709618 -7.2445397 -14.216595 52.550194 14.852678 35.581703 -37.46972 64.45126 -9.933126 5.7186303 -51.023365 -11.156185 -18.744682 41.91002 15.16942	HP_dp08_0007 is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4). It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
25203440	-1.6460961 3.520081 0.19294149 -1.8086959 -0.1637729 -2.740017 -4.610544 1.1708732 -3.6396391 1.6360023 3.5517337 -2.2898676 0.55896646 2.5533135 2.2369297 -0.028135657 -0.5613988 0.21819127 -4.442571 2.1369476 -3.1598334 -1.5218811 -1.3196249 -3.0134242 -1.1129155 0.8526099 -0.82880723 3.3842561 -1.0222207 -2.643464 0.16062279 -2.6797493 0.19707397 0.5125348 0.46872658 2.802209 1.7839682 1.3289087 -1.9168386 0.50082415 -2.9192033 -0.608081 0.7970736 -1.2488633 -1.0026993 -1.4894866 3.9924653 -1.3412392 -0.7109863 2.696994 3.9258664 0.42211735 1.9802535 -0.31351957 -0.29174 -0.7502765 -0.11405026 -0.36048567 -2.0048866 0.15020512 -1.2299112 -1.2577121 1.2511299 2.3114622 1.1215752 1.3024089 -0.7229385 -1.9330256 -1.0212241 1.862581 -0.15824321 3.0582492 -1.4293613 0.9658372 -1.384666 0.15597707 -0.90111375 2.3307142 1.843281 3.9427 0.39898574 -0.047975507 1.8054162 -0.028386436 -1.5466812 -2.9093719 2.764752 -1.6949295 5.0760036 1.4510403 -0.6589126 -4.4028473 0.25947955 0.46234486 0.956257 2.4588056 -1.2619795 0.76930565 -3.2196388 0.036422923 0.60545963 -1.4420533 -2.8613439 -2.6593628 1.2351235 0.278388 -0.9791023 -0.28550795 1.0179842 -0.11849481 -0.4011308 -4.58589 -2.8753262 -0.32141548 3.6474934 -1.6022192 1.433907 0.8877894 -0.13080853 1.5778279 0.4480701 0.31317487 -2.8329508 0.2685296 3.2051482 -3.782994 1.6134187 3.0072622 0.023979641 -0.28793687 3.3041873 0.39249697 -3.7766466 0.83216554 1.7767749 0.91550803 -2.1490815 -2.6868553 1.0929542 -0.22936729 -2.7181807 0.31021145 0.006226409 2.0584605 4.876075 -4.8613586 0.6334076 0.31446114 -3.4435768 1.838823 3.5011947 -3.0838406 -7.231672 1.6407175 0.3994553 0.40563473 2.2672954 0.3387602 0.31982726 -2.9320586 0.12846778 0.1108651 -1.3587843 -2.8266103 2.4281695 0.21840045 4.37024 1.8261555 -0.1992234 -1.5342205 -0.92280424 0.1871074 2.1627693 -0.68949825 0.7833512 -1.9498452 2.9644475 0.8322946 -4.7455487 -3.5663092 3.2600434 -0.24565525 -2.5252934 -0.42858952 2.0408041 0.5371716 -3.1561632 1.7456452 0.11602864 0.9405593 2.2641466 0.834473 -1.3442526 -1.3856596 -2.132142 -0.73219097 1.7838655 0.39502636 0.21546987 0.07445 0.5043814 -3.8175645 2.6769314 1.8597307 0.5208659 -1.1730791 -0.46346438 -0.41588593 2.76895 1.5429058 0.6071317 2.5585117 0.3601793 0.2700116 0.68875587 0.78068846 -2.3435857 2.57041 0.73508143 -2.1871758 2.3144362 -3.4812825 -1.97416 -1.0148183 -5.2730756 0.03527131 2.4938579 -0.06393007 -0.40778553 0.7860992 0.7817854 4.2399263 1.5793554 -0.63458866 0.9528777 -1.8127452 -0.9456186 0.40864378 0.043848798 -0.097512424 -0.09553139 -1.4735574 -0.12977949 -0.74863416 1.6046616 -1.0078667 -0.8052999 0.015556032 -3.33362 2.18533 0.7377003 4.5120935 3.112382 0.76286626 -2.3614585 -1.2266517 1.9105707 -2.7945175 0.4502518 -1.0196203 -0.05343519 0.011816403 -2.302184 -0.78773046 -2.044307 -0.10413652 -0.24633902 0.2170282 2.1944835 1.8405919 1.8394657 -2.3093705 -1.419721 3.1211767 6.301883 -2.431208 1.6152427 1.9041487 -0.42431372 -0.32733226 -3.5206618 -4.1171584 -3.8417408 3.5504391 4.4161897 -1.347876 1.1794039 0.67010826 3.0303721 0.22626752 1.78855 1.0807608 3.4326284 -4.220532 -0.016796455 -3.4240377 -0.7598668 0.7746509 1.3218168 1.3769627	N-methylphenylethanolaminium is an ammonium ion that is the conjugate acid of N-methylphenylethanolamine; major species at pH 7.3. It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a N-methylphenylethanolamine.
27350	17.496426 11.024749 -2.637123 -5.112909 -7.1770267 -0.6234318 -11.05886 -1.0832021 -0.41506124 12.191495 11.881695 -5.5303693 -1.670421 13.97618 -1.19331 4.1341815 17.158106 -1.4657762 -6.1248803 8.818537 -2.891996 -6.107189 -16.604713 -1.6744237 -11.77472 0.5217911 0.6829827 24.143045 -0.8314177 -5.7592225 5.2702675 2.0309877 -5.44637 8.301972 17.471935 -8.037158 -1.7438444 7.7748756 -2.0202754 -6.1163044 -11.093266 8.911146 16.91868 -0.42259976 -1.445456 -6.6101527 6.0814133 -7.243787 -4.177286 4.3185544 9.670181 -10.403687 5.3873 -3.3328629 5.710804 8.533785 -2.2777507 11.755346 -5.3242154 1.0356123 11.264532 -9.275775 -6.261215 22.823904 -3.1971488 2.5812676 0.9666634 0.94080067 5.78744 -4.375549 -8.482675 4.2698965 -6.163604 -0.90945095 7.016636 -6.3215895 -10.780462 17.216324 8.17679 6.4645967 -9.605161 -2.6681764 -2.856154 12.945154 2.421657 -11.581956 5.7079253 -8.566162 26.329283 -8.788092 2.9974198 -3.3967803 -6.9055986 8.634663 -10.669538 8.810302 1.7265668 -1.6734337 -2.3297007 -3.1525304 5.1554117 -16.384321 -14.187931 1.0915382 3.7133381 9.636664 -14.111089 -17.862766 -7.369334 14.400437 -10.727564 6.4460487 8.438106 1.2044328 12.810202 -7.896611 -2.9208477 1.8070362 9.9558115 9.678363 1.1197515 4.022395 -3.4434881 -5.5987535 12.659584 -20.350895 18.516823 4.1638618 -2.2112377 16.704884 2.4813714 2.0831614 -19.03614 11.79787 13.223664 4.6259055 10.823174 4.503553 9.471079 11.683761 -6.286219 2.2278848 1.1863732 4.058116 1.3772491 -7.8453135 -8.360535 14.962504 -6.5093136 3.3367631 -7.450356 0.31781292 -7.2391033 -0.5767786 7.311435 -3.11129 4.880789 6.9557943 12.108519 -6.1068687 -14.450703 2.0157986 -14.988125 -7.1283903 -17.994806 -4.6654835 17.111586 10.178696 -10.686825 -2.9141681 1.6380354 6.4306984 4.5302906 7.1705804 -6.9854884 -0.03128639 -1.5604455 15.749914 -5.9055367 4.5745907 -3.9689755 9.542407 -12.315616 -1.4192502 5.3795543 -1.337107 -1.6038562 -1.3859825 -0.512074 5.037559 13.399201 12.460287 10.389893 -6.239355 0.5998797 0.3192045 7.852529 0.34884202 2.7896187 9.858522 7.814687 -0.5785998 10.232059 15.348508 10.50956 8.219406 5.5753345 3.882155 1.8372177 16.722311 -0.7456567 -8.921174 -8.381463 -6.839633 1.6893663 6.3858957 2.4859946 -12.176514 0.46350554 5.2721663 9.251082 -7.3253064 -6.490001 -2.791735 -0.4248351 -13.361297 -5.030334 -1.0301838 1.6128722 9.841883 2.147245 -0.0979756 7.6297145 -0.052897573 4.170831 12.67822 3.9056869 2.723468 -5.0190973 -9.429869 -7.3562884 -5.702879 -7.976591 2.1524 -11.636988 -1.603231 4.5014477 8.285626 -4.8648157 -8.601352 3.1143308 6.410438 1.2733634 -1.656531 0.361655 13.561867 7.413425 -11.151306 0.84118843 -1.64323 -11.399292 6.097434 -5.2984505 -3.8281815 -9.154505 -6.15412 -5.026417 -4.784482 12.184596 4.001445 -2.0254712 -4.6959276 1.8142107 12.871986 12.23847 -9.543305 -7.492597 -9.076068 -7.831752 -10.810524 -16.364777 -9.84482 -7.358526 0.8957108 -1.7297142 -12.57989 -7.3123264 -10.193821 8.557024 3.4887118 5.955539 -2.8021743 16.582369 3.6325867 -0.23437667 -21.132479 0.0036580563 -5.200373 -1.0660617 10.373592	Pancuronium bromide is a bromide salt consisting of two bromide ions and one pancuronium dication. It has a role as a muscle relaxant, a cholinergic antagonist and a nicotinic antagonist. It contains a pancuronium.
5152312	-1.1945838 2.4448802 -1.377152 -3.9976897 0.40180892 -5.051182 -1.7851192 3.0407884 -3.2206018 0.7584124 2.945075 -5.1871343 0.6247695 2.651525 0.52853423 -2.0595376 -0.1243605 0.32488126 -6.2110057 3.811326 -4.5192094 -3.2896588 -2.1559389 -4.4819307 0.8397428 0.7908988 -0.1534976 2.1933525 -1.6733522 -2.6927238 0.2730075 -1.2866545 2.4596815 1.2227547 0.0153705925 2.7076545 0.8348037 1.6903796 0.7552134 2.649768 -2.3768919 0.24782123 0.22604138 -1.9253961 -1.9826566 -0.09809753 3.0800111 -1.0299962 -2.5660024 2.7443068 3.869292 1.8326821 0.22212526 3.0185628 -0.092565805 0.060066044 -0.240325 -1.6960807 -1.8251426 -0.769229 -1.1198153 -1.4959264 1.2156835 1.9000679 -2.4897497 3.5532289 0.86022544 0.17419477 -1.3205763 2.5672 0.9443895 1.4115719 -2.464513 -0.1949627 -2.5670002 -1.0036708 -1.1314754 1.5624055 2.6467364 3.9723198 -1.8228148 -1.8332345 0.33106315 0.19727066 1.4076314 -1.6988683 1.0520717 1.1211886 3.2929578 -0.080746494 -0.9265057 -2.3839467 -1.3272657 1.3785976 0.016080778 1.3540243 0.6787106 -0.2402184 -4.7478952 0.8498524 1.5286616 -0.56122446 -3.2010612 -2.6306283 0.99742377 -0.77533084 0.14864224 -0.40547526 0.24656773 0.54772 -1.4044151 -2.5568027 -3.1759167 -0.4504494 2.0723379 -2.0154183 3.9070344 1.9556682 1.4222653 3.3334599 0.053953484 -0.5994787 -4.1266866 -0.17594178 3.1218417 -2.3228817 2.653942 4.582227 -0.33184096 -1.040943 5.137323 1.5107684 -4.610814 2.2473984 4.60915 1.5933083 -1.8693275 -2.5037174 4.400756 0.49014646 -0.8542151 0.20138527 0.4946434 2.723774 7.0182133 -6.1034946 -1.2297498 2.4021847 -3.4327765 1.4606013 4.20922 -2.980298 -5.804635 1.1189493 -1.3692905 0.668082 4.298004 1.4473839 -0.042793393 -2.5139315 -1.4154242 -0.21491839 -1.8322273 -2.8377972 3.0201597 -3.6971416 7.559058 2.0854495 -1.0375729 -1.3062443 -0.5455621 0.6714389 3.9370022 -1.1903119 0.7239313 -1.7996858 6.352071 0.3105749 -5.3119693 -2.853866 5.0112295 -1.450627 -4.081315 -0.32789612 3.5428278 1.6390944 -3.3725173 1.4348994 0.5984085 0.4322747 4.8944016 0.43143845 0.7051542 -2.7999396 -3.2515821 -0.46449128 0.5820745 0.835286 0.347429 -1.7357222 -2.1262522 -5.65503 0.5146007 0.80199164 0.08089575 -0.13782352 1.123425 -0.30651602 3.7995503 2.0349321 0.029661909 3.8685818 1.2895316 2.4999366 2.986767 0.97362244 -3.9091158 1.7414649 1.3462999 -1.1764661 0.55372626 -2.18838 -4.6530595 1.0032127 -5.7747717 0.6366388 1.9117737 -0.55954266 -1.0262818 0.1725886 0.5836282 5.96269 -0.9370356 -2.3806014 -0.24841133 0.45904374 -0.51533157 0.20063065 0.12852651 -0.05139459 0.67201483 -2.0397582 -1.3813024 -0.047909364 0.8773156 -2.6105871 1.0266925 -0.61566293 -3.746936 1.4121232 1.6266625 4.262517 1.272428 1.0094286 -3.998046 -0.06796519 3.5038364 -3.975002 2.1430814 -2.1602395 -1.4058647 -2.986323 -0.6694041 1.0075244 -1.7868181 -0.17761873 2.1395104 1.1236767 2.3082361 0.64855653 0.5313824 0.015989441 0.8624991 4.10963 6.308749 -2.6453 0.70365316 2.0743833 -0.8325865 -0.2959599 -4.640272 -3.8375106 -2.7103496 3.636566 3.8775673 -2.055134 2.6492465 0.9870981 3.090658 -0.47394156 4.2034225 -1.192551 3.6608639 -2.6167133 -0.1565364 -3.2138891 1.1705194 0.8389478 2.3065486 2.6868927	4-iodophenylalanine is a phenylalanine derivative that is phenylalanine carrying an iodo group at position 4 on the benzene ring. It is a non-proteinogenic alpha-amino acid, a phenylalanine derivative and an organoiodine compound.
119343	3.399071 23.868887 -6.416426 -29.279293 4.835125 -38.81864 -23.456755 13.818293 -25.425854 16.311485 20.878239 -33.31544 1.1850772 -8.4806385 -2.6971557 -15.633967 7.3043385 -1.6796138 -32.607426 18.343233 -25.293802 -8.092419 -16.366064 -29.168297 -8.291641 6.8854976 11.470058 21.816645 -18.347996 -26.120125 -2.3936563 -6.331422 1.8549899 19.727774 9.693655 8.438258 -4.157274 13.6582575 4.370386 25.81029 -19.26323 -0.18737409 0.31078014 1.5868177 -34.51668 -7.65817 4.296277 -0.5809102 -15.104044 18.983677 21.244183 7.9014597 2.4414122 11.196165 11.624782 -4.4453707 4.169262 -1.4885225 -13.715695 -7.47438 3.8856661 -11.635638 17.897234 14.815032 -15.8526535 17.782 9.389702 9.469764 -4.0858693 8.303438 4.837276 20.860514 -28.909857 4.6139927 -12.792128 -5.4340944 -15.004423 4.13737 8.582153 31.421476 -26.10188 -21.841541 -15.589528 26.363943 11.572916 -16.716276 8.064154 9.439003 30.060736 -3.1289337 -0.29525402 -3.3320277 -10.818007 16.578987 -6.0962887 2.3492377 -4.1419687 -10.340094 -19.148531 8.902567 8.215117 5.3198676 -23.508396 -15.03372 12.045985 -8.604016 -3.1824572 -7.1224046 -3.3494902 23.888567 -21.707426 -11.281178 -19.36791 7.0251513 20.639229 -20.011475 12.97839 14.733239 9.905774 23.21276 8.615789 -4.9723864 -20.194845 -0.51997477 20.995592 -29.367685 33.991352 39.34807 4.9101114 9.840474 38.56238 3.2707028 -23.858412 29.479498 22.253906 -9.516853 -8.988943 -7.8547635 33.66506 3.2929544 -5.5751724 -11.2417145 15.004293 22.161522 40.400307 -32.017036 -10.356066 26.115723 -31.355934 3.6494343 22.900805 -6.4596925 -14.966154 4.435356 -6.279434 0.36236992 24.663641 15.305304 25.38604 -16.914913 -34.40738 -4.117885 -19.233006 -21.31668 12.269824 -24.497953 50.978046 14.294722 -16.260649 -6.547483 -15.490005 10.026149 15.694272 3.058809 4.970794 -17.366192 36.804214 28.140886 -42.669872 -39.875866 28.158728 -4.145364 -21.826046 5.8145614 24.073381 12.266088 -12.57156 -0.26655975 10.817671 20.103132 39.48732 17.739351 7.0829325 -16.83534 -24.412142 7.414122 12.887162 9.750602 8.599695 -4.1519623 -12.21989 -29.986403 6.073784 17.51055 2.2882392 -6.7849574 17.808388 12.651309 19.856974 21.856287 2.8366795 11.640082 5.835864 -5.1757374 13.791802 14.50125 -24.455383 -2.7726216 9.558757 -2.4456854 8.932734 -8.035136 -17.26469 3.1684186 -36.771683 5.9978333 -3.8401232 -5.4450364 -25.666117 14.68136 -4.2212415 8.950384 -21.802544 -6.741119 4.8383436 16.319754 12.371631 -1.0433155 1.791702 0.42145002 12.851406 -7.443998 -9.273293 -1.1388739 -0.8225616 -16.693573 4.950017 -3.0810535 -14.913526 17.125332 28.543488 15.540985 0.78616583 13.141661 -11.491976 12.501423 26.151094 -23.72982 5.925486 -12.249867 1.7266405 -21.260607 -12.229083 -0.86795264 -0.47862354 -3.4411168 3.278304 19.645142 22.283043 -1.7640918 -14.273886 0.16087358 11.369628 21.013687 30.182796 -10.520803 -2.3333817 5.601314 -10.353536 -3.3134074 -22.026068 -16.357616 -8.901053 7.9399095 24.397717 -8.063943 10.070842 -0.8614399 13.029746 -9.726842 29.162167 -7.95492 22.731604 -8.258395 -0.7228666 -25.709387 9.81613 2.2439206 14.624004 17.639399	NPC-567 is a ten-membered oligopeptide comprising D-arginyl, L-arginyl, L-prolyl, (4R)-4-hydroxy-L-prolyl, glycyl, L-phenylalanyl, L-seryl, D-phenylalanyl, L-phenylalanyl and L-arginine residues joined in sequence. It has a role as a bradykinin receptor antagonist. It derives from a bradykinin.
11823361	-0.992322 4.730366 -0.7846042 -3.7546813 -2.7624824 -7.5343595 -3.45342 3.0144992 -4.946443 5.3815517 7.490159 -6.1883245 3.8879359 5.244513 3.1371396 -2.1781008 5.3038287 2.3654075 -10.332317 3.7054253 -3.9487393 -4.768773 -0.97484535 -6.857704 -3.278644 -0.19407591 3.1196046 11.030663 -3.9567218 -3.52319 -2.1285594 -3.6141648 -0.5372293 3.7162757 6.301185 4.773221 1.2036289 4.4113245 0.8574853 2.2034585 -0.887705 -1.2820513 0.6006564 -3.8837202 -3.6922417 -0.79872936 4.4433527 -1.6001766 -1.1656743 5.6953325 7.4577894 1.3413128 3.2630196 2.2331622 0.34412587 0.39172506 -5.2351885 -2.5278697 -1.2882663 -1.2755778 -2.0253973 -3.391848 -0.7283647 5.32877 -1.839046 3.1281214 2.6785371 1.037437 4.3192024 -0.38900578 3.2405844 2.9858494 -4.0744047 1.8343219 -2.920952 -1.8619183 -7.374647 7.264507 3.9747648 6.296082 -3.6106026 -2.9845119 0.38540012 2.9536242 1.8839324 -3.0393035 -0.14437684 -1.2480266 8.982539 -2.7387104 0.040760808 -0.19692114 1.9257745 1.7277697 -1.0001208 0.5729224 1.9303303 -1.6207097 -3.1621723 -0.44352365 4.189577 -3.4195778 -6.194415 -4.410661 -1.0149784 0.7231693 -1.4358174 -2.987291 1.5390255 2.0332901 -4.609984 -2.5074534 -7.771254 -0.9716984 2.2624824 -1.8889246 0.78168297 2.5926888 2.0613961 6.8634634 3.8153763 0.4330794 -2.5507221 -2.0707433 4.849289 -10.123728 7.5538464 7.5220437 -2.3287811 2.4991102 6.630447 -1.0461123 -6.979213 2.4614966 6.474723 1.2097582 -1.1366899 -1.617641 9.262777 4.0319986 -3.0342345 0.09344531 -1.143141 5.537449 8.465135 -10.792999 -1.2391574 3.868496 -6.1403775 0.82342523 3.6685991 -1.9490831 -10.747427 1.7268497 -0.8385303 2.0006106 4.948216 4.677262 5.174331 -5.0737705 -7.321048 4.569165 0.08963667 -4.9197273 5.2351823 -2.9682956 7.9861093 5.8547363 -3.9204254 -0.5096301 -0.3551156 6.2027354 3.0342534 1.0998247 -1.1420069 -1.3233902 7.806743 2.9233804 -4.8301625 -3.580226 4.9414597 -1.7870926 -7.9451737 -2.0123649 4.2056565 -0.74636924 -6.308084 2.123788 1.289318 3.2621305 6.0972795 6.341392 2.4247627 -1.8421744 -2.6168528 1.5653453 6.294122 0.93372846 1.8544782 0.9318733 -2.8375337 -4.587731 3.0451493 3.0531352 0.2314048 -1.3168008 0.9194487 -0.3894493 5.2640457 2.782667 -1.1901336 3.262332 3.512767 -4.298298 2.826428 -1.3719577 -1.8900237 -0.29940554 3.5872912 -1.3507956 0.49409193 1.1406063 -5.3230925 2.333597 -9.014601 2.3916008 0.41056743 0.27313614 -3.1074708 0.85300404 2.9770994 4.748599 0.11498596 -3.656847 0.8688174 0.67796695 1.6098413 -2.3403788 -2.7170038 -3.6192944 -0.44779128 -1.7604537 -0.40480646 -3.0329056 1.1646667 -0.9736705 -1.5036913 0.435066 -4.0170064 3.447858 3.5347748 4.795367 1.6694007 1.8354379 -1.2591742 -2.0369105 4.527092 -5.7089005 0.22796589 -2.2635498 1.001061 -5.529259 -3.474421 -3.1635208 -2.9812593 1.8473024 3.1447988 0.599189 3.7638338 1.0580653 -2.1446812 -2.176268 0.85359895 5.6941166 4.8282485 0.842111 1.1755773 1.8700563 2.2875066 -2.201863 -9.158299 -0.7301365 -5.3623595 3.1251295 5.946578 -1.2308376 2.2117546 -1.1186026 5.9918494 3.2756753 3.8452315 1.4300367 4.3025355 -1.6000769 0.9540413 -2.8848836 1.7206274 -0.9227105 3.1540341 3.2966282	Oleuropein (dialdehyde form) is an enal, a member of catechols, a dialdehyde and a carboxylic ester. It has a role as a plant metabolite. It derives from a hydroxytyrosol.
194365	-0.55873555 2.9879036 0.3202452 -2.732914 6.450005 -2.0150542 -2.8419073 4.983361 -3.1804776 3.4247904 1.9743738 -4.0758567 0.033296317 -2.7563639 -1.6607665 -1.9388582 -0.67177105 0.33581513 -6.6932645 0.8671372 -4.434623 -3.525005 -4.3040137 -8.334544 -0.37631285 6.290445 1.5641221 3.8967085 -3.0553277 -3.965688 0.14933726 -2.7224457 -0.06303376 3.954389 1.7269197 2.878895 -3.343351 8.037884 -1.7624071 4.7445407 -2.541889 -5.329961 -1.2309687 0.23947015 -6.6344094 0.062113248 -0.78428656 1.9699838 -1.1594299 4.9052215 0.49026102 2.0923915 2.0385668 2.8328621 1.351915 -4.148258 4.587457 0.44831556 0.2597264 -4.519336 -0.9948908 -1.125873 5.4136295 3.661139 1.8832328 -1.3294723 1.1799979 1.1956133 -1.1799778 0.59491813 0.6487377 0.85707605 -3.2152267 2.5481744 -0.59939474 -0.47100598 -0.5860736 2.4980273 2.6401544 2.5809145 -5.366731 -2.4310935 -2.4397192 4.609277 1.1214137 -0.48269176 0.6738684 1.8296336 8.0167885 -2.7250657 -0.7216518 3.4887357 0.7186588 1.5713063 -1.095539 -1.185188 -0.29883456 -1.5864472 2.2688227 6.203987 1.8785264 4.0715322 -2.2919464 0.4199675 -1.9410161 1.046128 2.0874836 0.7257376 2.71433 6.0475416 -4.714985 0.58784556 -4.7419863 -0.8461681 3.2753854 -2.5856328 -0.20588961 0.48551768 0.017267235 6.392337 4.904962 1.8223424 -5.8150153 0.2892939 0.37078345 -6.532166 3.7436423 3.253678 0.92826307 5.8257813 7.283901 -3.97582 -0.6057451 3.8639274 3.6600559 -2.028414 -0.5986153 0.903403 8.602467 2.2950916 -2.1428895 -0.45224398 1.864433 4.65605 4.787576 -7.68502 -4.592208 8.59242 -8.005531 2.018642 3.8567214 1.2578248 0.34824628 2.7307122 -4.469705 1.787193 7.4781137 4.880695 6.7984977 -1.8827152 -4.5644155 -1.0968759 -5.3478155 -4.554851 6.3028984 -1.4045562 3.7201278 3.9114976 -2.6361609 1.8244125 0.20666045 2.2450473 0.032313585 -1.6070594 0.3061338 -1.9480954 7.654175 4.0064616 -9.872672 -9.169095 3.0922482 -0.8924809 -2.009799 -0.593686 6.237015 4.5882425 1.6368601 -1.4435896 3.027493 3.458075 4.043228 6.025054 -2.427663 0.049300298 -3.3518677 2.3737056 -0.4341178 3.9870875 3.1576006 -1.2221851 -4.034272 -4.2446847 3.1921492 3.735236 -0.029146299 -3.335099 -0.38528913 1.7870815 -0.51069385 1.0093538 -2.0979304 1.1386759 2.3933034 -5.110207 0.86114407 1.1096364 -4.6682105 -1.7903557 1.7026492 -0.41556606 0.18194038 3.1628978 -2.2792811 3.8339036 -8.208368 -1.0422907 -3.5833926 0.74480855 -1.4430312 2.434379 -3.4175742 0.8893025 -4.7318935 -2.3128433 0.87814105 2.546074 5.886555 0.99835086 0.95653886 1.3528144 0.77699465 0.70526004 2.0877802 0.6333101 3.6317782 -0.1437058 2.9784343 -2.1961648 -0.9201665 3.9918652 6.0313354 -0.020027217 0.40583494 1.5835166 -2.0488493 -2.9270763 3.5034456 -6.893168 -1.6128058 -2.7655303 2.8407648 -4.284997 -1.2729995 -2.3138168 4.367879 -0.47026074 4.4192963 0.13290234 5.4695325 -1.8449224 -3.0067294 1.4168603 3.2083085 0.38422257 3.4531198 2.654242 -2.1264892 -3.5167 2.0137143 -0.1850523 -1.8256336 -3.9737353 -2.1748827 -2.359562 7.586928 -0.7271967 1.4003209 1.8453301 2.9228885 -0.5214963 6.323581 -0.2988669 2.8077052 0.7049788 2.0078828 -5.644893 2.668809 0.8767054 1.927257 3.1964803	Thermospermine is propane-1,3-diamine in which a hydrogen attached to one nitrogen is substituted by a 3-aminoprop-1-yl group, and a hydrogen attached to the other nitrogen is substituted by a 4-aminobut-1-yl group. A polyamine natural product, its name arises from its similarity to spermine and the fact that it was first isolated from the extreme thermophile, Thermus thermophilus. It is a polyazaalkane and a tetramine. It is a conjugate base of a thermosperminium(4+).
24796789	-0.86386245 0.961385 -0.65665525 -3.2208471 1.231643 -5.1492977 -0.6775414 2.6640809 -1.751686 1.8539157 3.4198895 -5.9208055 -1.281803 0.12712362 1.23651 -3.1812987 -1.8807107 -0.7787858 -5.639233 1.5529615 -6.250933 -2.753087 -1.2046264 -5.8002167 -1.1625755 1.9118408 1.2240762 4.507827 -4.1018677 -2.530946 -0.23461965 -1.7566226 -1.5671358 5.246945 3.4860582 4.1456428 -2.5497496 5.397112 -2.1718643 2.0737984 -0.6790559 -3.480647 0.26380467 0.4069188 -6.294192 -0.6272808 1.4355931 0.43981165 -0.5615219 5.769328 2.4739113 2.833027 3.6016233 3.169119 1.1737529 -0.7008066 0.06048365 0.8906839 -0.725414 -3.1437573 0.6340915 -4.251454 2.5817268 4.1390038 -1.0059258 0.6047232 1.7461207 1.2787706 0.7752924 -0.7261236 0.6142632 -0.04654652 -3.142235 1.3314323 -1.780948 -1.9064041 -2.8556316 4.0634656 3.0412574 3.6015832 -2.1240354 -1.076561 -1.6963575 4.2684913 1.3951145 -1.7369983 -0.76807284 1.4805646 6.830591 -2.0593407 -0.018170863 1.0346804 -0.1490773 0.72008646 0.29947004 0.92029655 2.4507878 -0.54553974 0.18834381 4.212025 -0.6678973 2.209229 -3.6281898 1.0882322 -1.2592269 1.2606478 -2.2175045 0.4686212 1.3760033 3.9907613 -6.7856364 0.7531061 -2.7187638 -1.5413685 0.60530484 -0.8644325 0.4352376 2.9014966 0.50937617 7.5808105 5.3829427 2.2390068 -3.490483 -1.6968541 2.0103981 -5.1340575 5.4075594 3.466003 -0.4215027 3.0260665 6.3169613 -3.1030498 -2.275216 3.4182415 2.1357 -2.285608 2.461505 0.012866981 6.5501657 0.9324819 -4.3334603 -0.88664144 0.06479579 2.262316 6.0119686 -6.0760803 -3.8086522 4.8532777 -3.6505303 -0.5274188 2.1817083 -2.8511207 -1.3828894 1.5107057 -1.8089461 -0.27604938 2.7690105 2.5046716 5.5163946 -0.92342925 -3.196625 0.3349918 -4.005377 -2.2135048 2.99302 -0.77525586 3.4786062 3.0440223 -3.564876 0.4125808 1.7092451 4.330395 0.48349544 0.6937078 -1.4646235 -0.8938973 6.3390365 5.273903 -6.550349 -6.9249444 1.0259355 2.6118937 -2.1181931 1.7181615 3.4868002 3.6294253 -0.14556146 1.2181455 2.6798015 4.4768257 2.7947264 6.095938 0.49877498 0.1766018 -0.2776109 -1.3343257 2.6344821 3.0349145 1.5103114 -0.014192872 -2.8830917 -3.2250197 3.6237905 4.740715 0.027656421 -1.3574296 0.8902521 0.9098209 1.3358599 2.327099 -2.3322718 -0.81212217 -0.12087102 -2.6059482 0.6001953 0.64061224 -2.1994874 -0.8911187 0.78944707 -1.5542197 -2.5585403 1.1354992 -3.6953402 2.1742015 -6.0976877 -1.267232 -1.5854956 2.6106899 -1.8803954 3.9047272 -0.49084845 3.0111225 -3.2139702 -0.9584695 1.4958684 0.13922703 4.503041 0.47920692 -2.4776778 -0.4094694 -1.1002169 -0.036503643 1.1035992 -0.6507593 0.9303978 2.0768566 2.9314082 -2.5063765 -2.7963085 1.1452883 2.7092743 1.0214006 0.62820995 1.719187 -2.0204654 -1.7289499 2.6515667 -2.6858883 -1.8755677 -0.53420705 1.3845656 -2.5284476 0.2298359 0.62179863 1.9631402 -0.7749344 1.3634037 -0.100122556 2.9882693 0.26355144 -0.67771417 -3.077619 0.07780434 3.2387335 3.6516569 2.391818 -0.040484905 -1.1537062 3.9430707 -2.4654207 -4.513522 -0.3774405 -1.4563414 1.658612 7.329666 -0.88130754 1.3156583 0.08223178 5.0798883 2.3041604 6.509899 -0.75538564 4.2655296 -2.062838 -0.861272 -5.012847 0.491571 0.08287731 3.0486042 2.3249211	(7-methyloctyl)sulfamic acid is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (7-methyloctyl) group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (7-methyloctyl)sulfamate.
5312120	0.5819109 5.4655266 -3.5404468 -3.7507262 -1.8209214 -5.233905 -6.6701813 3.8514905 -4.799408 4.4337897 10.508564 -9.767315 2.398976 6.651185 4.3592777 -3.0319538 5.636641 3.1380265 -11.828198 3.5300403 -5.137246 -5.6978807 -0.3083235 -10.590303 -2.0194492 1.585419 -1.0453606 13.012176 -6.5299397 -9.201339 -0.90885544 -2.9696085 2.4599223 7.894783 4.035646 7.1157427 0.5419962 7.787977 -0.49475205 2.1749415 -3.036594 1.4386675 4.6140313 -7.6011796 -3.39924 -1.731071 6.8410845 -3.7127914 -1.6096034 3.1741009 10.959906 -0.66876704 5.470231 6.2547407 -0.43052095 0.09978056 -5.0043902 -3.2970579 -2.5511217 -2.4402297 0.7352958 -4.8499336 -2.2971718 10.640619 -1.3280265 1.810445 0.9573195 -0.13377434 0.3301708 2.0576339 1.3927212 0.9500438 -6.329385 0.80706865 -2.7819247 -2.163955 -6.4599404 9.700195 10.369545 8.414481 0.60407466 -4.4014416 1.631447 6.6654367 -0.2808078 -3.256629 -0.32855773 -2.723477 14.321599 -4.2217703 0.013970796 -3.928875 0.16755922 1.76111 0.6825425 3.0660844 4.273362 -1.9741613 -5.2206173 2.8505917 0.9944441 -6.422541 -7.6659765 -1.0951973 0.6153109 4.3101954 -0.7408132 -6.621451 1.2870966 8.301352 -5.0518 1.2177085 -7.1589713 -4.687646 5.7454967 -2.2833648 2.833494 2.569191 3.1724057 11.575047 5.3244653 -0.9713285 -5.830326 -2.3403866 10.527727 -12.848171 11.006134 7.6897388 0.48095018 6.4657435 8.020241 -2.6634364 -12.255733 4.0409846 9.827344 3.6172266 -0.004674919 -3.1541407 8.3388 8.1082 -5.9332094 0.49042016 -1.0090746 4.501815 11.372778 -13.553879 -7.6423554 7.107285 -7.1476903 1.3865255 5.164509 -4.686943 -12.949288 3.5322104 -0.21220577 -0.13170831 4.9229455 4.0974245 6.1442246 -7.526812 -3.8800724 0.47628766 -7.328321 -3.1009104 5.922412 -2.8932765 11.27537 8.899735 -8.398284 -2.7193594 2.730809 4.4223447 5.6882505 -0.5716848 0.56800145 -2.4757652 8.327334 4.5024114 -7.5377364 -2.0170412 3.9392045 0.8887379 -9.315873 -2.8739753 5.124355 1.8530726 -10.709671 4.8776026 0.6796222 2.9048038 8.506384 3.6003237 0.8092801 -2.5825582 -2.365552 -2.171552 6.5303507 0.88876283 2.2361479 0.53025526 -0.94675744 -6.929637 2.8795795 6.3905797 0.7687895 0.26227474 2.7538903 -4.279463 6.329714 4.186692 -4.2167215 7.059322 4.580866 -3.899602 8.853291 0.79639906 -3.8222668 1.6295254 2.8712816 -1.1420128 3.9628744 -5.6507254 -10.639706 -1.6931182 -13.1134815 -1.0212893 4.313621 -2.3750732 0.31430802 1.5563662 2.1886363 12.342933 0.90934104 -5.57949 -1.2787813 1.4865139 -0.10926531 0.4719298 -2.1130464 -3.8161213 0.36723447 -5.888429 -3.0744462 0.3685122 -3.7336931 -2.5010028 5.9810653 2.6104424 -8.019813 3.5267744 4.210947 5.663359 5.725006 0.13890874 -5.2009015 -0.07063648 5.72799 -5.8935733 0.3597304 -9.124599 -1.9093554 -4.507607 -8.354227 -0.062354364 -5.4404345 -1.7328159 0.7564361 -1.0374212 5.4986753 1.4563432 1.4277468 -4.912542 1.8704766 12.799564 9.021396 -2.4385033 0.44895494 6.333477 1.5934851 -3.3627837 -13.223487 -6.7642856 -6.8547716 5.483452 7.142828 -2.9950936 1.7673658 0.2531857 8.251954 4.214027 7.595756 1.9873639 10.707347 -1.6227038 2.430584 -8.880704 3.8246956 0.96486974 4.0910106 7.37464	Ro 41-5253 is a thiochromane that is 3,4-dihydro-2H-1-benzothiopyran S,S-dioxide in which the hydrogens at position 4 are both replaced by methyl groups, the hydrogens at position 7 is replaced by a heptyloxy group, while the hydrogen at position 6 is replaced by a 1-phenylprop-1-en-2-yl group, the phenyl group of which is substituted at the para position by a carboxy group. It is a selective antagonist for retinoic acid receptor alpha. It has a role as a retinoic acid receptor alpha antagonist and an apoptosis inducer. It is a thiochromane, a sulfone, a member of benzoic acids and an aromatic ether.
74761	0.4795732 1.4943128 0.80418676 0.36115137 1.3882105 0.14546533 -0.48581213 0.39465392 -3.4364233 2.699353 3.0789626 -3.5140233 1.7835075 0.4568959 0.55287886 -1.787517 0.27481452 -1.3804822 -3.6415772 1.0047394 -3.3476362 -0.43337184 -0.104898006 -4.1107693 -0.82165796 2.590907 -0.83722186 2.602643 -2.0062573 -3.384079 -1.7143543 -1.3943782 -0.37411433 3.9870229 2.2098134 0.5539709 -2.4286735 3.454072 1.6179215 2.0737057 -0.54435956 -2.846693 0.0165314 -0.121125 -3.49763 -0.75535643 0.8457397 -0.24301484 -0.07094692 1.5549012 1.8251114 0.69776416 2.1644146 2.7281678 2.0386305 -0.8225216 1.3902186 -1.1750015 -0.9768877 -1.8632305 -0.9563049 -3.0757406 1.3187943 4.7161894 0.44708776 1.413867 -0.5765931 -0.7878115 -0.21032687 0.30773598 -0.20555542 -0.28760695 -2.6651664 0.09773405 -0.6982385 -0.07730808 -0.7210982 1.5434506 0.24482426 -0.22820237 -0.77562857 0.43934423 0.07996765 3.8369653 0.629942 -0.56545043 0.0011656731 0.269159 2.7189355 -0.9291972 -0.0072913766 1.7615491 0.48337597 0.13795766 -0.6959333 -0.22713807 1.9168777 -0.9812203 2.395911 1.6230955 1.0705649 1.7444413 -0.13043968 1.626038 -1.7640234 1.1127547 2.3008249 0.5126639 -0.16046311 3.4038508 -2.0627658 1.3088477 -2.7390623 -1.0360389 -2.487182 0.736211 0.06168288 0.083595335 2.6077547 1.8499227 2.2131567 0.65012866 -1.3806257 -1.3275049 0.667385 -3.0819986 3.0989811 1.3330343 0.5797554 2.3589163 3.8621008 -2.3151388 -1.3997778 3.0495803 1.1311457 0.23115678 1.0325127 0.5448832 3.4124515 1.4457887 -1.4332596 1.0010054 0.62571883 2.4621463 4.3129063 -1.8252075 -1.6738601 2.9911728 -2.182638 0.9921001 -0.09321019 -0.22026102 -2.360715 1.0258275 -2.1184285 -0.003512228 0.17893247 2.440222 3.4416 -1.5923563 -2.782965 0.9320781 -1.8611131 -1.6033717 2.6589093 -0.8081049 1.7992728 2.9789982 -2.2878866 1.7333531 0.81606466 2.9798374 -0.04516048 1.1131351 0.9265945 -0.3209303 4.406715 1.2172364 -1.7376631 -3.148245 0.43034345 1.4555203 -0.4689154 -0.8039682 2.8554204 1.6733837 -2.4967039 -0.50641215 2.1598525 1.6563449 1.9331092 3.9359417 -0.018405765 -0.5625662 -0.2958505 0.44427145 -0.03290385 1.6373757 2.0726204 -0.25889117 -1.3447499 -1.7794254 1.0824451 1.9558957 -1.1323236 -0.39920843 -0.9176236 -1.0435929 0.04074113 1.2110071 -2.8540182 1.2595344 2.2557673 -1.592454 2.2848675 1.3498812 -2.1442835 0.14068401 1.6060104 -0.18681526 -0.8209468 0.6671945 -1.3132616 1.6957031 -5.7873445 0.080650866 -1.0315051 -1.7198471 -1.5026771 0.56106246 0.6671424 2.243985 -0.58254117 -2.4149241 0.8407532 1.3533328 2.9316514 0.09564713 -0.25285983 0.44626546 0.7809949 -0.44070196 1.7685523 -0.30317926 -0.7410234 -0.30817768 3.1329231 -1.6625369 -2.413983 0.70895076 1.1923596 0.2308878 0.5142555 1.2735852 0.7078849 0.27014145 2.5215406 -2.5032945 -2.0083308 -2.0938892 1.5477936 -0.8199765 -3.0961666 -2.0847538 2.4325306 0.52407885 2.0536027 -1.2073615 3.6017687 0.47909692 -1.0612079 -1.4960726 2.5076702 1.9736519 1.0576233 0.18122554 -0.37010545 0.40682364 3.059126 -2.323728 -1.3838011 -1.3246503 -2.024267 0.8876263 4.131277 1.2145768 0.9557315 -0.5995756 1.7813334 1.2253649 3.9282959 0.74916023 2.2495792 -1.4399487 2.1820471 -2.3712492 0.42429563 1.1266441 -0.16719761 0.66680366	S-propyl propanethiosulfinate is a sulfinic acid derivative obtained by formal condensation of propanethiosulfinic acid with propanethiol. It has a role as a plant metabolite, a rat metabolite, an antioxidant and an antibacterial agent. It is a sulfoxide and a sulfinic acid derivative.
443767	1.576318 5.3142295 -2.9272718 -2.711017 -0.88777685 -6.917835 -6.283518 1.2784846 -0.5964843 1.8126858 7.2198753 -6.9097033 0.50101435 12.490749 5.8761187 3.164503 7.9360723 2.0872393 -8.1899805 5.8990784 -4.4713154 -2.781158 -2.0509098 -6.605772 1.7892425 0.17619821 -0.27551535 11.826756 -2.8353064 0.22244407 0.9435758 -1.6053103 4.3084764 4.9609528 1.4873543 1.1311331 1.5920318 1.8546239 -0.9231784 -3.3619127 -3.0143986 0.5787989 2.1664324 -5.1281023 2.7806191 -3.3992176 7.2644205 -5.0792823 2.052364 5.615046 3.8636682 -1.5530894 2.3223894 2.0062594 -3.169218 3.501655 -6.815872 -1.4858882 -2.967216 -1.7004147 -2.5461934 -2.2013679 -3.6529331 2.961044 0.17991202 -3.2252843 -0.18254931 2.6161218 -2.358122 4.103496 2.4945545 0.58751506 1.0808252 -1.1328052 0.28820637 -5.586648 -5.9662757 10.268434 9.812494 6.431352 0.9074826 -4.445369 -1.5814598 2.2929974 1.6535597 -4.5637794 -0.193564 -4.818619 12.16261 -5.7639155 0.40762162 -6.1171074 -2.9453182 -0.2786951 -0.39893216 4.451993 -1.8560704 0.8579307 -6.0633817 -0.13930225 1.3285459 -9.60705 -8.930383 -1.7110263 6.6672535 1.7277594 -2.915823 -4.152338 0.11482602 -0.11448322 -3.8955867 -2.325306 0.58039236 -0.37793225 10.110513 -6.2465234 0.2103318 -0.9699614 4.0055604 6.857679 2.7305198 1.2530315 -5.2362905 -0.65007824 9.359993 -7.0710053 6.040853 6.017583 -3.9151616 3.9755347 1.9130704 1.2148573 -9.825782 -0.48798367 10.488163 5.8890867 0.13133508 -1.4379745 3.4691472 6.804526 -4.009971 -1.663946 0.6733119 5.101238 5.7022157 -4.326607 -3.7258742 1.5971737 -5.5302625 2.8537033 5.588266 -3.1942163 -12.06597 1.5358417 -3.6572373 2.0314143 5.98781 1.0862173 -0.84671843 -5.9675417 -4.1853557 0.23377144 -3.803941 -3.8688738 2.4760315 -5.0745287 10.310633 3.7408414 -1.5063901 -5.2871046 -3.6958916 0.82909584 5.6709285 -2.4850924 0.5251054 -0.079971425 0.060178787 3.174891 -4.335737 5.3599215 4.646859 -1.5845112 -8.4498205 -2.893212 4.9482427 -4.1303716 -3.267492 1.9336383 -1.724402 4.437003 5.635803 -0.15866116 2.3712618 -0.43961507 -7.9998407 1.3901411 4.1046276 -3.2676091 -0.72974324 -0.2531492 6.75836 -7.4714856 4.3087907 1.8419331 1.9149166 1.1700648 -0.10340775 -2.1702764 3.4188886 3.1552682 -0.64693147 4.8006673 -0.12512806 -0.7278242 4.06952 0.7839197 0.6779135 0.7619055 -2.6054728 -2.7222865 5.870546 -8.289877 -3.4972122 -2.5295413 -5.119199 -3.8744712 4.190695 -3.3108532 0.09664601 -4.131414 4.829621 4.9709945 3.4617348 -0.6402206 -2.184349 1.9249611 -2.65008 2.1852345 -0.3598134 -3.461347 -0.36249766 -8.628431 -6.02931 0.41207287 -0.552823 -1.6256949 2.39975 1.2892276 -0.83318025 1.0854781 2.5910776 7.6337686 4.1463423 1.3826747 -3.3928204 -0.65650177 3.5115457 -7.461423 0.796955 -4.103008 -1.925737 -3.9637709 -5.1589823 2.6129491 -10.309856 -1.7406394 -0.5527712 0.8748808 2.433428 5.1737676 2.7891216 -2.6033337 -1.387092 11.881147 8.061371 -4.9341793 3.452142 3.4904134 -2.016319 -3.421463 -11.437154 -5.835502 -6.4801297 4.157945 5.2101126 -7.763845 1.2056048 -0.55587244 6.6786213 1.5802038 -0.07208103 0.033524796 8.180209 -1.3728961 1.1441742 -5.7531457 3.3712537 -4.7629743 2.8284323 3.6761994	2,3,9,10-tetrahydroxyberbine is a berberine alkaloid that is berbine substituted by hydroxy groups at positions 2, 3, 9 and 10. It has a role as a metabolite. It is a berberine alkaloid, a polyphenol and an organic heterotetracyclic compound. It derives from a berbine.
153847	-1.3499336 4.1027193 -1.7301855 -3.1593447 -1.2176864 -3.362795 -5.624202 -0.8284027 -3.5914145 0.5548869 6.091369 -3.6289053 0.86957645 2.057148 1.040479 -0.40409377 2.4993203 -1.0488906 -9.896695 4.6629024 -5.718644 -5.0795393 -0.4024919 -2.9329042 -2.1928127 0.39726016 -1.940615 5.7371554 0.37803093 -6.4138803 -1.2065877 -4.492576 2.2099154 6.6584053 3.1524534 3.7771702 0.7295268 2.9656386 0.41385964 0.7057816 -3.9083264 -0.13479117 3.5448925 -4.9690366 -3.1948361 -3.4167614 3.6281533 -3.176484 -2.0314505 2.889194 5.3726373 0.25768596 4.6559157 2.0228071 1.9079882 4.1485896 -2.2956285 -0.77775705 -3.9194226 -0.43198907 1.315919 -0.7082723 1.4146991 6.796682 -2.1994739 2.0515647 2.8094633 2.7431467 -0.95057416 1.2819278 -1.9861078 4.90388 -4.0803304 -0.9122815 -1.4005435 -0.9878233 -0.19889665 3.690936 4.7674828 6.847154 -0.044040695 -1.746067 -0.016579658 3.2245076 0.4832154 -4.5718493 1.3921088 -0.19604696 8.112533 0.1402236 -0.084819764 -3.2420795 -1.1473385 2.7635555 -0.42023674 5.2573895 -0.7116419 1.8586215 -5.7114444 -0.42491034 3.0921948 -2.547893 -4.55765 -1.9246389 2.6747475 1.195097 -0.5817251 -2.348103 -2.4320655 5.1511593 -3.335307 -4.302584 -2.8670094 -2.84551 3.1002977 -1.8370528 2.6890764 2.311698 -0.55894065 3.1091928 0.34543067 -3.078988 -3.9911258 -0.42407858 4.870078 -5.1573277 5.7687197 4.3363147 0.884071 2.4026213 4.6378455 -1.6257681 -8.969484 6.401765 5.5508094 2.530279 -0.79877466 -1.63845 5.9093733 1.4198785 -0.19012007 0.079772845 0.06821777 0.24324572 5.6066732 -7.961671 -4.277057 4.7813497 -4.721836 -0.13221513 1.7226458 -2.7576334 -6.2304897 2.013195 1.4932665 -1.3059422 5.122065 0.4985566 -0.22454104 -4.4230213 -1.4445536 -1.0813981 -3.8970559 -1.9552648 -0.22299665 -3.1317806 11.796816 4.2589173 -6.4938574 -1.4219974 -1.5946023 2.3838737 3.251227 -0.47400725 1.7110071 -5.258436 3.9521024 0.134802 -5.10179 -2.9372249 2.8387914 1.5935513 -4.115512 0.1967545 4.02249 1.9215922 -8.283774 4.6914287 0.048205674 1.172797 8.046811 2.63626 -0.33953774 -3.3032308 -0.08534268 -2.3887687 5.8441086 -1.5003003 0.7289079 -0.266411 1.6384256 -5.2249236 3.2916992 4.3879223 0.9921125 0.25652972 1.0556324 -0.44586402 3.6312795 2.0105705 -2.6277964 4.182745 2.3244205 -1.84283 5.1673164 1.4348034 -4.512738 1.4185983 -0.59576344 1.7560722 4.465503 -6.633802 -3.9310327 -0.905452 -5.245082 0.18878183 1.6024125 -4.179106 1.2179947 0.9850956 3.7310648 5.7054267 1.260786 -1.9698255 0.56742394 1.8372183 0.9256877 0.91694915 -2.5548022 0.44758445 0.08367568 -1.8538835 -0.80944407 3.3947885 -3.6492658 -3.7077875 3.5296195 0.8379455 -5.9467096 -1.7203062 2.3883383 3.188677 2.4112747 0.2906081 -2.4746826 -0.28401235 3.8246207 0.27549267 1.3775876 -3.027786 -1.6178298 1.0907732 -3.8578901 1.8506693 -2.9863865 -2.4383988 -0.18437713 0.33236647 3.5085409 -0.13836354 1.3747659 -3.5506294 0.122972555 5.5885954 8.50516 -5.910534 1.1801139 6.151352 -1.5645486 -0.870122 -7.354943 -4.644781 -2.4014783 6.261778 2.2526727 0.42160225 -1.0598366 0.017498389 2.5854344 -0.6608953 4.1873293 1.3278639 5.4487085 -4.7849236 2.0041413 -3.7407012 1.7270107 2.4537582 0.9918224 2.2918682	Carpropamid is a cyclopropylcarboxamide obtained by formal condensation of the carboxy group of 2,2-dichloro-1-ethyl-3-methylcyclopropanecarboxylic acid with the amino group of 1-(4-chlorophenyl)ethylamine. A rice fungicide with specific action against Pyricularia oryzae. It is not highly toxic to mammals but shows a moderate level of toxicity to birds, fish and earthworms. It has a role as an EC 4.2.1.94 (scytalone dehydratase) inhibitor, a xenobiotic, a melanin synthesis inhibitor and an antifungal agrochemical. It is a cyclopropylcarboxamide, a member of monochlorobenzenes and an amide fungicide.
23724749	1.533278 13.365585 0.1964245 -2.8312695 3.476853 -15.720868 -3.0931237 9.687815 7.729892 7.6403403 8.212394 -10.555441 -3.3121262 12.046521 6.2631564 -3.9147503 4.266938 -2.6547008 -22.57971 7.691479 -9.187753 -10.033347 -15.549821 -5.9487133 -10.906952 0.58213174 -0.42847976 10.432539 -0.58877593 -7.6481485 1.8900778 3.106038 4.1306186 4.7195067 14.424851 2.397591 2.8145466 8.561178 3.4554696 -5.8955817 -5.8953447 3.3896346 -4.422663 -4.8918657 -9.560114 0.26513505 4.6235337 0.7555299 0.7072776 8.195033 11.550475 -4.23102 8.179186 7.746876 11.488457 -3.7634263 -2.2463253 -1.7697412 -7.248497 -7.892145 3.301503 -5.650702 6.2377863 7.963207 -6.353137 1.42687 2.2083476 0.39964798 3.6813736 1.2867038 1.358282 3.4027936 -13.623633 4.558459 -0.7566683 2.698395 -12.243399 8.851957 3.071508 1.7635741 -4.0411344 -5.1798015 -0.17895687 4.763182 -0.49013245 -0.08179032 9.796847 0.24587129 8.117438 -7.26667 -3.6645074 -3.563159 5.478886 -1.1023473 -3.127002 -1.2425941 9.505196 -1.3862032 2.7478447 -1.8347518 5.485973 2.4738452 -11.382632 -1.2929147 2.8963826 -0.8601918 3.2897825 -0.11777794 4.6153083 10.364783 -9.271143 -0.4314102 -4.712913 -3.3058283 10.831551 -5.5052137 -1.6708483 3.0138717 11.349151 9.385528 11.196608 -0.20322478 -15.410482 1.3719649 8.21314 -13.192842 19.617811 8.973653 -4.5366063 11.189034 4.5329585 3.4336894 -13.654184 13.20843 20.455738 1.3718959 5.955289 -1.6143317 17.427326 13.974026 -0.847124 -2.8721318 2.1155684 10.021092 15.195261 -13.01214 -5.1528316 15.608733 -17.379963 2.735193 9.911158 0.7531554 -19.347136 2.802075 -1.3619627 2.5795732 13.865477 12.664841 15.133566 -8.117091 -8.698299 0.32120627 -14.912781 -5.1339035 3.879954 -8.1246805 20.732273 6.2578187 -7.0578537 -2.6324744 5.435107 4.472008 10.792535 -5.53226 -0.3055132 -3.0278878 10.764438 3.6435165 3.1207952 2.1459262 -3.2824585 -0.45286778 -3.4837596 -3.0480568 9.928292 -1.080796 0.5351018 -4.165148 -1.2425753 -5.3093195 10.829016 4.236482 2.2775493 -2.7415588 -2.4804277 4.6104355 0.36180162 -4.580064 -1.9521427 -0.36474112 -0.5934663 -4.8954053 7.969826 10.33053 3.142656 3.6316304 0.6808218 -5.215611 7.3761754 8.269485 1.6553452 4.1504135 -1.0779381 4.16426 -0.3481345 8.243074 2.3967364 6.2623534 5.58578 -2.6133797 -2.5210376 -10.494275 -5.6427126 4.117048 -6.602881 -5.675243 -2.5285747 -2.2136292 3.6479452 -3.2471032 -2.4687686 6.171235 -1.0560827 -1.4314059 -1.8155866 0.9133533 8.687974 -2.9063644 -3.9297767 -5.5463066 0.8910373 -3.2491615 -3.3514416 -3.2249231 6.8173485 0.9306816 0.07394193 -5.1932063 -1.3600228 -1.9687492 5.488751 4.514176 5.1357565 0.8540575 0.36867982 5.8832192 -0.7093974 -14.59757 -4.929465 -1.6969316 -6.076054 -5.5235605 -2.2453668 3.2266817 0.33637494 -0.99300337 3.7149613 3.2177806 2.2394686 -0.44265875 0.019043088 3.9349399 6.8402543 -2.587823 14.9865675 4.4137516 1.5390422 -6.682215 1.725692 3.8013678 0.81190103 -3.654706 -3.9235506 -0.5542842 5.617005 -10.044572 -0.8524789 -5.9332056 6.055137 -3.001039 5.788937 -2.2990024 8.937638 -4.077127 1.6047165 -8.339203 -3.1068318 3.894074 2.0789568 4.1956544	N(6)-(dimethylallyl)adenosine 5'-diphosphate is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position N-6 by a dimethylallyl (isopentenyl) group. It is a purine ribonucleoside 5'-diphosphate and an adenosine 5'-phosphate. It derives from an ADP. It is a conjugate acid of a N(6)-(dimethylallyl)adenosine 5'-diphosphate(3-).
205	-0.83039457 1.980311 -1.0709283 -1.6869744 -2.184423 -3.8983247 -0.29681242 0.38477176 -1.0675873 -0.23617178 1.3452518 -3.766831 0.05786361 -0.22065936 -0.97977465 -0.5925708 -1.0725092 -1.096656 -4.689698 2.1726973 -2.6989932 -3.0420086 -0.957158 -2.1453297 -1.7777629 0.603168 0.26081234 1.1698989 -0.7823563 -2.003853 0.78174245 -1.2114552 0.3619758 2.7062066 2.1478946 2.067293 -1.3111844 1.1817479 -0.08666377 2.7825272 -1.284787 0.5347703 -1.3902137 -1.1070455 -2.4844337 0.4134934 0.06352878 0.93793803 -1.2312353 2.0999298 2.3612735 0.95496184 -0.5858523 1.3920679 1.1712074 0.80048543 1.3665617 1.0691159 -0.039412025 -2.1179013 -0.7024665 -2.9354153 2.5540257 3.4110954 -2.3459735 1.4045585 2.7355099 1.733321 -1.0915277 0.8084817 0.76499534 2.7647324 -2.5387993 -1.2440729 -1.1381848 -0.58274746 -1.7946357 0.88945717 0.30526638 2.8904357 -2.2868464 -0.8619015 -0.50938565 2.3521004 1.4433019 -2.5885508 -0.1326907 1.0281447 2.8076644 -0.06607123 -1.0742823 -1.6275212 -0.814479 1.5181913 -0.5277527 2.2862155 0.20372187 0.36293584 -2.0387673 0.21714485 1.8550366 -0.22657683 -1.2534798 -1.3860439 0.5127559 -1.5443909 -1.9627571 1.3078612 -1.1752421 0.07387933 -0.28464997 -2.671955 -2.021931 0.056349315 0.93085444 -0.64275706 0.50576586 2.1132915 1.3063588 1.9808745 -0.23005086 0.4881521 -2.490524 0.17139398 0.17961895 -1.273685 3.1052332 3.2202363 -1.4915742 -0.8214336 2.6725862 0.9456426 -2.3352845 0.9065273 3.034718 -0.68754154 -1.038912 0.4316908 4.7616835 -0.32872766 -0.5367837 -0.40101588 -0.6162816 1.6779664 3.552233 -4.0190134 -1.2681121 1.5989816 -0.8266394 0.089490585 0.20987536 -0.7579587 -3.485071 1.6867967 0.944887 0.62880397 2.7127361 1.68183 1.3966608 -1.4691316 -1.5636247 0.13716877 -0.29456425 -1.8765562 0.18282141 -1.9431906 4.3024583 1.4014549 -0.6245512 -0.4598269 -1.2617042 2.452269 1.1919875 0.26661763 -1.1953273 -0.62634784 4.308073 2.888425 -2.5702734 -3.603168 0.7535218 -1.3971834 -3.0408006 0.6604369 2.5955722 1.4036682 -0.89844495 -0.04329908 1.9483838 1.6595033 2.2051985 2.0716786 1.2749345 -2.2777686 0.06751384 0.20381126 1.8911704 1.0194536 0.3470023 -1.0642778 -1.1676989 0.76072884 0.8764588 1.2608765 0.1896603 -0.42541617 1.6625518 0.028621264 1.886842 0.82476324 2.038982 -0.33489645 -0.6190785 1.1629806 1.0536659 1.5447001 -1.7458657 0.34728408 2.0248172 0.044372216 -0.87300575 0.037465405 -1.2311258 1.5420649 -3.734294 -0.099942595 -2.1239169 1.2885752 -2.1672697 2.119341 0.4931731 2.6347127 -1.966756 -0.67135155 1.6032817 -0.12735808 0.7552968 -0.24932218 -1.0132785 -1.1525161 -0.89176726 0.68361735 0.39378476 0.31338584 1.1746012 -1.4282258 -1.3980526 -1.0618653 -1.8804258 -0.30650163 2.4339755 0.6982217 -0.8836417 1.8885839 -0.6008326 0.3841045 1.2979095 -1.2162172 0.6758609 1.1807165 -0.15079224 -1.6663402 -0.43974626 0.5113374 0.6757975 0.7495998 2.480689 0.5265793 1.9455268 -1.6848372 0.040915966 -0.46415344 -0.2597395 0.51890236 2.8044333 0.5099635 0.07211678 -0.5371747 -0.7735863 -0.86991066 -1.334417 -0.24418357 0.6085949 1.3915474 2.5422404 -1.0612416 -0.48974472 1.0676044 1.2791685 -0.30479372 3.594352 -1.6487828 2.1682382 -3.033121 -1.7345936 -3.4755802 -1.1711832 -0.19102637 1.4742403 0.9282702	2-amino-3-hydroxybutanoic acid is an alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. It has a role as a plant metabolite.
15378085	7.2335296 11.89219 4.9285913 -12.969093 6.279386 -11.342901 -6.6561093 10.464803 -10.822978 8.8481655 17.202751 -15.056384 5.0603204 -0.7157527 -1.333988 -9.795682 -0.8487979 12.1104355 -23.297901 0.74744725 -9.0486355 -8.41052 -0.083197206 -22.211395 -9.67362 14.471117 -0.35633636 20.992903 -12.452282 -14.125986 0.69565094 -11.278028 -4.7334633 10.64685 18.342342 13.236974 -7.666215 29.591118 -2.8493037 12.9663 -5.036244 -16.595867 -4.3852773 -7.5884356 -22.15377 2.3270738 -0.5070375 4.4161124 -2.0939121 8.859666 18.171974 5.8558497 14.513403 8.930079 12.322565 -16.032026 1.7367126 -2.917324 -2.2592223 -8.870238 -1.9151932 -21.802708 3.1894162 25.295527 10.000861 3.4451387 1.1733576 -4.2607455 11.202273 -8.130736 0.49601388 -1.2897002 -11.695515 12.050193 -2.9657276 4.2304935 -8.535943 13.450468 4.792335 6.501033 -12.098881 -2.204367 0.54395896 14.235735 3.1111803 -0.5775889 8.544453 7.6105714 25.787827 -12.792114 2.5901346 11.282999 14.830451 -4.1757126 -3.2108366 -0.461278 7.8901825 -0.94892675 12.443668 13.906115 11.9209385 9.069021 -9.004 -1.4225771 -21.867464 9.069779 3.550029 -3.0321362 9.510778 21.704386 -12.009164 7.2182508 -20.752747 -4.192535 5.4540453 6.204175 -6.6995068 8.31333 12.792207 17.33472 26.924433 4.2737765 -12.013282 -0.08688423 10.793052 -38.96075 20.428457 26.994514 1.4818213 18.812681 22.935656 -15.324097 -10.11388 9.52916 16.37434 -2.8330293 10.326619 5.5046487 28.71729 3.4722738 -12.849784 2.6820607 0.7681587 9.044199 24.98741 -31.711264 -6.7407713 25.098406 -18.724354 1.9473441 7.0952463 0.37596893 -19.664787 4.3372865 -10.448554 9.342937 9.652015 23.33394 33.090782 -3.7634299 -21.356922 8.910972 -12.942613 -15.220022 18.491478 -0.23887335 11.361153 21.645802 -11.362556 16.03903 12.546888 21.052326 -1.6911341 4.4266434 -4.340823 -1.1504922 32.513386 9.643787 -21.204554 -23.713367 2.6398308 4.8082323 -10.752076 -2.4775743 15.086501 8.638662 -7.2174625 2.6823437 9.02393 16.201275 7.5761456 29.244656 -3.111848 -3.0819867 -0.0113170445 2.5350032 4.6030264 13.683034 8.664706 4.53877 -14.634162 -2.1171656 7.049439 6.14972 7.4750915 -11.050994 1.8613436 -1.5188495 3.273095 3.5123305 -10.6970005 -1.7954117 9.391188 -18.205383 -1.2558761 -1.0812311 -9.524454 -2.4830115 21.482975 -6.526102 -7.7015734 14.196122 -12.55483 8.405785 -36.203335 2.6026282 -12.689724 -0.5540659 -10.035996 12.599012 6.173009 7.338345 -9.816991 -12.883998 5.0597944 1.9017061 25.434008 -2.2082245 -12.521067 -1.5321996 -2.0281382 -3.3872128 7.4560304 -7.495976 6.9406686 6.517624 2.7200863 -2.5637546 -6.1139464 17.206966 11.2672615 1.6977904 -0.32468182 1.9048504 4.34463 -5.4224343 13.032758 -14.787801 -13.974443 -10.192581 7.1825957 -11.714494 -2.0023978 -11.332156 15.935309 -0.064046904 2.9800863 -12.319248 15.7415905 -7.308959 -11.448121 -5.441854 6.4289346 4.23998 4.6979055 25.496895 -6.7787066 -10.359644 15.0336485 -8.957524 -7.9476113 -1.7100872 -9.675375 -2.680027 17.357834 9.531746 6.2743483 -6.874572 11.950167 9.912045 18.059658 6.779674 13.0452175 -3.5445383 11.727511 -13.703532 5.1377497 3.899521 7.7999024 11.211516	1-[(9Z,12Z)-octadecadienoyl]-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and octadecanoyl respectively. It derives from a linoleic acid and an octadecanoic acid.
102571776	6.4181213 9.442074 1.6485775 -7.4383636 -2.083068 -9.294151 -5.781834 3.80857 -9.251593 6.9520426 11.612425 -8.411304 4.2024684 3.8939304 1.8381526 -5.9394875 4.4227047 4.128476 -13.554268 5.0256896 -5.506673 -5.7156854 -2.6432242 -10.348095 -6.319264 6.072712 6.4212427 13.091596 -6.393668 -7.3526025 -2.4453838 -5.256191 -3.903494 6.176747 13.277467 7.7221484 -0.19194022 6.8636937 -0.6908213 6.205807 0.64142436 -7.2619267 0.12927166 -0.0065586567 -8.364001 3.6413887 -1.394699 0.94322515 -3.101143 1.9118755 7.7664824 5.3719983 4.9449 5.7807817 1.7451648 -3.890851 -1.1228337 0.7074187 1.7491944 -4.7751765 0.8301018 -8.660812 -0.6187457 9.456257 2.9039817 0.07120224 2.831516 -0.22116613 5.273529 -9.282852 6.7262707 -0.14976422 -7.325243 1.6231571 -3.0888088 2.0967155 -6.738536 7.3698444 2.0831916 4.9367585 -5.153695 -1.0854073 1.3862078 9.910303 1.9243784 -2.7428596 -2.9003286 0.44003928 9.361926 -4.3442383 3.2681506 3.2337713 6.094667 -1.8145052 -1.8786968 2.0947359 -1.1849161 -0.24514352 -0.38508523 2.9229589 5.1226315 0.95714927 -6.243138 -3.524331 -5.975713 6.3743653 -3.4099336 1.5312388 3.832418 7.451821 -6.9454203 -0.69994503 -11.221645 -4.3602357 -0.39215404 0.6224458 -6.5292797 6.0014863 6.1133647 9.845973 13.825601 -0.020250805 1.4761144 1.5446068 6.962108 -16.841866 9.267964 11.553647 -4.7772684 6.695353 9.724686 -5.2014074 -4.4214826 2.4872167 7.5221033 -6.329553 1.7682407 0.7759279 13.108112 2.2925136 -3.1116476 0.8785518 4.3524294 6.653661 9.352686 -13.986061 -3.8789253 7.4438515 -5.0696144 -1.049644 -1.3056313 -1.6262841 -9.377076 2.944021 -0.10662222 -0.60990906 -0.046589978 9.43507 13.06759 -0.9786748 -10.746317 7.6570044 0.20320457 -6.1408 8.073191 -0.5245889 4.2775164 9.404711 -3.478094 5.1062436 -1.0452212 10.9607315 -2.4730847 3.1841936 -3.1288357 2.7933426 13.586724 4.7565336 -6.258719 -7.8496776 3.906234 1.9789257 -8.996048 -0.7236271 6.0996666 3.9055738 -6.109115 -1.5450242 4.386174 7.5643673 4.7672296 12.500187 1.3680679 -3.8863416 2.4170198 6.634595 7.352995 3.296581 6.4294395 0.91393995 0.2721536 1.9772637 2.0684402 0.5141485 4.091064 -4.5416207 1.3247632 -5.351297 4.9961157 -1.9938624 -1.8073995 2.1534932 5.628432 -8.164755 3.569222 -3.5473814 -0.6463848 -6.7135677 5.8474956 -3.3679533 -2.2897825 7.700293 -4.1906023 4.3034577 -14.735416 2.9853206 -7.5632057 0.89288235 -4.321628 6.4433355 4.136887 2.6609073 -0.03621999 -4.9013686 4.6010413 -3.2285972 7.330404 -4.8768034 -7.0562572 -8.312466 -2.782172 -1.7749474 1.3469675 -5.3972774 1.8855577 5.7237186 -3.4214382 -0.6295674 -4.5420012 7.777996 8.259981 2.9594562 -0.34264803 2.8406167 2.5228012 -5.269857 9.639664 -0.8929142 -8.406569 -4.3840523 5.741774 -6.3981485 -2.405095 -3.6935613 3.4589305 4.5758305 9.054289 -2.595108 8.457098 -2.9600658 -4.5611963 -2.1511168 1.6691239 2.7817097 1.1311675 10.800627 0.75615185 2.8044817 5.4418583 -4.6492248 -8.009795 5.635321 -4.7772803 2.0848303 8.707553 5.5488195 0.47526863 -2.127824 7.959126 5.591071 7.2195477 3.4795527 5.090948 -2.074137 0.61627996 -3.0445564 0.38943243 2.4443953 4.846092 2.4869928	5-hydroperoxy-15-HETE(1-) is an icosanoid anion that is the conjugate base of 5-hydroperoxy-15-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroperoxy fatty acid anion, a hydroxy fatty acid anion and a hydroperoxy(hydroxy)icosatetraenoate. It is a conjugate base of a 5-hydroperoxy-15-HETE.
11134575	-3.4889073 5.7947135 1.2103344 -0.028395534 -0.025799673 -21.543728 2.5013165 0.41739815 10.899708 4.292178 0.8833058 -5.5709605 -8.435279 4.517668 5.3670735 -3.436206 3.3570733 -7.744393 -21.84433 10.988744 -7.4587183 -14.193144 -9.240985 -5.852038 -6.8693037 1.2208042 2.2201827 6.099129 -1.197905 -5.0252323 0.26676315 -1.0097291 3.1033258 10.317455 13.480399 2.7821746 -4.98882 9.865434 2.4972248 0.40672553 -9.539555 5.4889297 -0.5165762 1.8943183 -4.6628537 -0.14612237 0.7596269 4.160407 -3.0279772 19.327454 6.6650734 -0.92640316 9.985634 3.981373 13.005066 2.3395398 -5.573024 9.342746 -3.4811451 -2.9594452 6.0250006 -6.4159837 1.0640694 4.885542 -9.2912855 1.7181263 5.401295 4.096901 0.757228 -5.281804 2.954913 3.0724308 -9.594082 2.7662945 -0.9913478 -7.8327627 -17.498583 11.257627 2.0533257 5.374001 -7.709082 -8.696662 -5.4016943 4.514548 4.936544 -3.818373 4.097277 3.771686 7.538095 -2.1698823 -1.5745741 -0.82051057 -2.415474 6.076153 -2.0932856 -3.348836 10.707004 0.009332381 -0.5030046 -2.952245 5.8150344 -0.994262 -13.770694 0.32203218 7.9015517 2.9473383 -3.5579426 -1.1871307 1.5190916 4.566117 -10.220026 4.632263 3.051586 -2.1664684 11.723653 -7.7470913 -2.0800896 7.0644054 8.060784 9.783916 8.856555 2.2985067 -10.251838 -6.9479256 7.6990576 -16.087078 17.015184 6.991221 -11.310559 7.847367 0.9656572 3.5018792 -11.122471 15.631421 18.70103 3.3532772 6.284844 -3.4426494 15.245353 12.162524 -6.9804997 -1.1130322 2.5549774 3.3855937 21.38688 -7.732867 -8.119094 14.597538 -9.666608 0.97184074 8.515754 1.016478 -5.8612747 1.6996505 1.1476566 5.400381 16.872353 6.7778287 17.304306 -3.7861829 -17.17124 0.9486307 -9.320706 1.0111871 4.3675737 -3.877971 25.615181 7.3972526 -12.0733 -1.6622791 9.220787 10.65936 8.702436 -0.8519559 -2.965819 1.4343554 14.59044 13.549277 -3.4914823 -1.6301916 -8.530214 4.1393237 -10.934141 0.5570435 2.1776624 -0.7808225 1.6700671 -6.673777 3.4741797 -0.6161643 8.4232645 6.001673 5.236186 6.6497087 0.6210322 4.2308116 4.83742 2.0345488 1.0682546 0.71180105 -2.6221495 -4.0845346 6.588175 13.281149 4.530965 1.1729811 -0.332191 1.1706305 0.7815753 8.387484 0.4942695 -2.1374807 -6.727551 -2.2567382 -1.6617421 7.740105 -2.4644582 -2.3591006 3.472744 -4.887862 -3.542227 -0.3676605 -4.4422083 8.95472 -3.7076237 -9.637529 -8.2485 5.29082 3.8859878 5.0339823 0.35193646 5.3285055 1.4938338 1.9154956 -1.9723955 1.9499356 9.989159 -0.70973265 -13.80331 -6.037755 -2.9716096 -1.4479983 -1.7626541 -0.77715135 5.291478 1.0451556 4.2669473 -7.3423038 -4.0696917 -3.2805302 3.6765802 4.131529 -5.1991143 5.7354627 3.272764 7.583807 1.1328588 -13.144864 -4.439311 3.1607575 -4.9927535 -5.837062 2.7348695 -0.32974276 0.6911077 -4.6672997 6.391478 5.589398 8.294563 -0.4491018 0.67135656 -0.3946549 2.1785362 4.183683 14.437085 11.254092 -2.0301795 -6.601632 7.189649 4.634324 -2.275289 -2.7243226 2.7483282 2.291438 10.448893 -9.775419 -2.8191621 -3.4686704 12.345123 3.657052 8.469656 -9.018892 16.50243 -2.8874218 1.9606977 -14.25444 -3.0279937 -4.3004527 9.879907 4.1340637	Beta-D-GlcpA-(1->3)-D-GalpNAc6S is a carbohydrate sulfate that is 2-acetamido-6-O-sulfo-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranuronoside. It is an amino disaccharide, a carbohydrate acid derivative, a member of acetamides and an oligosaccharide sulfate.
10290861	-0.7891785 1.9649527 0.07697015 1.0194644 -0.9021436 -7.396063 -1.4308069 -0.49949628 3.7959561 3.296595 -2.1305814 -1.8431482 -2.699132 3.7650306 3.1719816 0.5188722 1.941002 -2.5585468 -7.0573244 3.7355065 -2.963275 -6.121736 -2.5709386 -1.2012775 -1.9691236 1.6200424 0.750528 1.5240846 0.9952348 -1.9180423 -0.27918085 -0.9728378 1.7571013 3.2656937 5.505485 0.48012686 -0.44809774 2.914196 0.6359694 1.2798246 -3.7722268 1.0008563 1.46644 0.053209193 -0.1618123 -0.17785531 0.52041256 0.53978586 -0.794626 6.328324 3.278015 -0.7770914 4.522095 -0.93042004 4.4412556 0.9436784 -1.7328087 2.21356 -0.9080794 -0.5882691 3.1391876 -3.5610735 -0.28036225 1.8123786 -2.639706 -0.331865 0.27745688 3.6340044 -1.7741327 -3.2893379 1.1108546 2.8026087 -3.2869887 0.36741024 0.6918833 -2.3745873 -2.8284783 3.3039484 0.1014235 1.4689884 -1.6372395 -2.4149847 -0.70513487 1.0448309 1.5383989 -2.070089 3.398539 -0.13626078 2.110673 -0.7067971 0.6540067 -0.77555794 0.38384682 0.7924769 0.20626003 -0.822906 1.6349385 1.222336 -1.704411 -2.3803065 1.655642 -0.59291565 -5.322672 -0.105505735 4.673317 0.37411466 0.5649398 0.9478527 -0.011997819 -0.80491924 -1.9619553 1.0881602 1.844229 -0.70241165 4.740816 -3.761249 -0.11735076 2.1696641 4.16018 2.121667 3.0364182 -0.43173528 -3.699427 -1.82733 2.018616 -4.9619794 5.0272765 2.7186985 -5.127178 2.787063 1.3836274 3.6783743 -3.4396863 2.9753423 7.456401 1.6876525 1.2832873 -0.9662652 3.4037669 4.4065943 -1.6277418 -0.15060455 0.86813754 0.82326216 6.522308 -1.6166587 -2.547401 2.7343707 -3.6748767 1.192862 3.6910467 -0.7462467 -4.6071205 1.2427069 0.06574226 1.524997 6.493347 1.7676185 4.5082006 -1.5035381 -5.147258 0.81076497 -1.9365419 -0.24863358 1.4108832 -1.4556733 7.6695485 1.8416228 -4.2658935 -0.9768475 1.943551 3.7108645 2.7044854 0.25589442 0.6355637 0.8528328 1.8452444 3.196779 -0.47275263 1.0725789 -1.5213832 0.47793865 -3.4075823 -0.62954134 1.3170271 -2.578971 -0.7156495 -2.1915646 0.2589182 0.44352055 3.0514038 1.5348545 0.12094815 1.989094 -0.19891211 2.2624273 1.7715604 0.73144406 0.59682375 1.4353801 1.3652141 -1.8235724 2.0951636 3.4258296 1.1394806 0.48522034 0.77285314 -1.2152846 1.5405431 2.7469487 0.9055847 1.1515224 -1.975369 -0.6904007 -1.4171506 1.5632768 -1.8084419 0.1512687 1.2455945 -4.814677 -0.7484 -2.2002192 -0.5348274 2.9133816 -0.9010698 -4.2347546 -3.3098035 0.3212149 1.272724 0.13285907 1.955291 1.3093356 1.4530668 0.74818027 -1.3035818 -0.03137263 4.1665483 0.021802753 -3.5109227 -2.351905 -3.3624692 -1.6448414 -2.0498788 1.0223899 2.1793926 0.015557498 -0.64197016 -1.5340866 -2.6374295 -2.9653597 1.2044222 1.4457346 -2.7256389 2.9404752 3.6826162 2.6956887 1.2939616 -4.691947 -1.4995364 2.2358434 -3.6875575 -0.54717565 0.12739307 0.021752924 -1.625891 -1.363152 2.6773176 -0.5038899 1.7223964 1.2043475 0.61154073 0.7923248 -1.2299312 0.37019086 3.775559 2.968845 0.32121712 -1.2033072 1.7208759 1.3221865 -0.31222183 -0.3427072 1.0097249 -0.13548607 2.858266 -2.9070315 -2.2283528 -1.1235726 1.9292701 2.1839569 -0.24615116 -2.1944468 5.909704 -0.49373597 -0.3991663 -5.2552123 1.3498418 -2.2475383 2.1138017 1.229397	Conduritol A is a conduritol in which the hydroxy groups at positions 2, 3, and 4 are in a trans,trans,cis- relationship to that at position 1. It has a role as a metabolite.
25171914	4.4593296 12.682123 5.256361 -17.348644 2.6840131 -30.68097 -5.641731 12.257477 -2.1230092 11.836544 12.20811 -25.387886 -3.770622 2.2398088 2.3580585 -14.403891 -1.1561456 2.6980922 -41.82801 8.999872 -19.398489 -19.92574 -9.0341015 -33.580902 -16.662447 14.311193 4.422651 29.134516 -14.715409 -14.235796 3.3157668 -12.866855 -2.9581892 21.512693 30.515057 12.009713 -15.98514 37.590443 -4.771482 14.215816 -11.549679 -15.306504 -2.2212443 -3.0041063 -25.62802 -4.812031 -6.0873737 11.88713 -0.7150109 34.499878 22.240936 5.0128684 20.602337 14.436472 20.99373 -13.685613 -1.9016975 4.4689465 -2.2066934 -10.144581 -1.3960389 -31.792124 2.4547682 35.200497 4.844487 4.0446844 3.6723514 1.0379834 8.935168 -10.096042 -0.5736132 0.30574045 -19.030539 16.431175 -5.739143 -5.80315 -20.189005 26.471416 3.5799994 10.430783 -22.101042 -6.316476 -2.7093904 20.175373 9.519992 -5.858866 12.412947 7.0110755 36.249893 -14.747661 3.9741664 13.531704 9.376547 0.3131752 0.52601886 -5.639275 12.694401 1.9647725 8.853474 14.854921 17.115286 9.687283 -22.926023 -1.3092525 -11.83888 16.335533 0.94977826 2.4727018 7.534958 23.322393 -17.495937 16.467945 -14.307648 -5.965548 13.35967 -8.720327 -5.491536 15.898208 21.244186 31.077208 32.887264 11.944929 -23.976254 -5.0756264 12.294952 -47.76908 31.945816 27.853212 -6.4168463 17.444998 28.373652 -14.790466 -19.669018 25.21053 29.872242 -1.6472875 15.083067 4.1088243 40.429417 8.831751 -24.790756 2.7997 0.54599595 12.307652 42.59943 -41.476498 -18.624416 34.893066 -27.241991 3.9689386 12.26606 -0.25485468 -21.969475 11.244639 -8.854059 11.2652235 25.89899 31.73379 46.8439 -3.5903153 -35.756615 7.605346 -18.709873 -17.641357 17.980658 1.2672722 37.191753 27.888046 -21.332949 13.003699 15.609312 33.237774 1.8104312 2.989888 -11.5195465 -2.63781 40.208282 25.083149 -31.165995 -34.14539 -4.420331 8.716797 -19.032726 3.510577 17.817438 8.08266 -4.9693365 -2.742015 16.211617 21.903143 11.072215 34.778873 -3.903266 3.3367763 1.4415933 5.4964237 6.9760575 14.767687 13.198616 8.000389 -14.37752 -5.094375 14.38956 22.472261 8.045716 -17.451998 1.6900823 1.2784421 3.5599267 10.913345 -8.2694645 -7.5288935 2.802228 -24.420103 -4.572849 5.588238 -15.78798 -4.4525986 21.47975 -12.256341 -11.733045 10.946 -14.31425 17.970428 -42.967587 -2.8691616 -19.931482 6.778252 -8.289177 24.787487 2.119722 9.619878 -8.954444 -9.030626 3.2641733 2.8359303 34.6277 -0.7886197 -23.704706 -3.7970033 -8.101596 -4.7993984 9.420344 -7.862495 12.567193 10.947344 6.5326314 -14.4006815 -13.914139 11.051964 13.402797 1.5695841 -7.735117 8.402624 5.586027 0.17015514 9.754003 -26.510752 -18.7544 -3.310384 -2.7841554 -17.33544 1.3951749 -11.31397 13.950437 -3.3774333 7.2632113 -8.183767 22.957542 -6.4737163 -9.941247 -13.498202 2.0576692 9.015992 15.83026 29.982334 -9.1664 -12.780376 23.134495 -6.914465 -17.027456 -2.721764 -7.23419 -0.6762706 28.49537 0.22312343 -1.2456017 -5.2041664 24.569141 16.171038 25.11725 2.528033 27.995413 -3.9139655 7.665342 -30.62926 10.202389 -4.07607 16.331995 15.402488	2'-O-sulfo-2-O-tetracosanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with tetracosanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
21141346	-1.728525 2.3204575 -4.4815435 -4.482747 -2.8497767 -7.5994244 -5.528484 3.0960908 -1.0147882 4.7142754 8.397922 -8.400083 3.720794 13.119853 8.26929 -1.4150752 7.0519648 -1.154316 -14.504735 0.04221484 -1.4046323 -6.8219986 -4.093498 -9.731936 -1.3842177 -2.6310337 2.163357 15.651063 -1.8723335 -1.7334843 1.7561193 -2.2568483 5.8113112 2.9480877 5.109272 3.4110425 2.742927 3.1028936 0.6678478 -4.8638973 0.017788798 0.5583696 1.251735 -8.921835 0.33356458 -4.572617 7.47147 -5.016005 1.7885089 8.717719 7.465343 -3.6267986 7.441972 7.838131 2.7817867 2.7464917 -8.908494 -3.905549 -4.2012215 -3.0412335 0.5150275 -3.4449925 -3.0191371 7.9706273 -3.296902 -0.5697113 3.9979558 1.5080743 2.5808516 3.207207 3.9930506 0.13468161 -5.239083 1.6541834 -0.4376626 -3.9601038 -10.406306 10.02581 9.992266 1.8362787 -1.3354048 -2.8231316 -0.99090683 0.9635103 1.5702457 -3.4771554 0.56342375 -5.7813363 9.744843 -2.3735604 -1.3335869 -4.3309903 3.437604 -0.30463627 -1.0228546 1.5944568 3.5056899 1.3863721 -3.271118 -3.0248606 3.1050029 -8.929185 -11.605863 -3.6267247 5.119493 4.5984864 -1.0548075 -3.5942776 4.214598 -0.74953425 -3.621779 -0.80713844 -6.2321105 -3.6870053 6.5046396 -8.913458 -0.35199326 0.78397965 5.8832827 11.304525 5.3880024 2.285468 1.2336185 -0.45934862 8.166971 -13.339 7.9665375 7.4048505 -4.841688 5.830962 3.2275581 1.6709123 -13.087282 3.4000158 13.734984 5.728769 -1.8719347 -0.3504691 11.582795 11.148301 -6.815996 -2.1880448 -1.269239 7.704571 8.893106 -15.296691 -1.1966507 -0.48163828 -12.919545 2.18095 2.3817656 -2.9420805 -18.667507 5.733281 0.70971453 0.28630355 8.449804 5.184177 5.5787582 -9.677472 -9.782931 2.365967 -1.1510111 -7.8050203 5.0406623 -1.061663 9.761751 9.040695 -5.6818557 -4.8527155 0.21191898 6.6310606 6.206437 0.5647233 -3.1054795 -3.2934754 6.8346863 6.5623055 -5.828961 1.7881236 3.7173326 -1.5710866 -12.104316 -4.9141808 6.3459096 -1.9804907 -6.1168656 0.43559563 0.45607078 1.603036 4.3337984 3.216192 2.4060884 0.4870546 -3.7607813 1.1823238 6.648858 -3.6740973 1.1708776 2.6048548 3.589912 -7.4187417 3.7087657 5.864892 -0.7646819 -1.4994581 0.4559671 -5.5121546 5.226234 1.3439627 -4.558679 5.8442774 0.9761056 -6.8010683 4.329514 3.1346915 2.9420662 0.76719767 1.2993068 -3.4202168 3.5010147 -4.9686017 -8.099676 1.9728744 -9.082945 -0.34581986 3.381987 -1.0760255 2.1499112 -2.7626114 5.718252 6.5218525 2.230676 -3.2254443 -0.37479487 0.87704486 -2.575234 -1.327147 -3.4222956 -6.042721 -0.28009722 -4.647136 -4.89731 -1.5078957 0.09124124 0.32978565 3.4352033 0.40894598 -4.2687345 2.7308495 2.2935643 7.930098 1.8637173 3.1421149 -2.60666 -2.4423556 4.705574 -9.892424 -1.2116284 -4.276741 -2.6109614 -8.878162 -6.213292 2.3964055 -10.067306 3.4787261 0.75313425 4.7261715 3.4748173 5.252191 1.1313312 -5.217111 2.0776522 11.882584 7.7938604 -2.3844924 3.8316226 8.266079 2.7243757 0.0075434 -15.9494 -0.6575386 -8.112351 5.7523665 6.8989115 -7.327792 0.5896967 -1.0030556 11.956035 3.873457 3.677185 2.7330177 9.937685 0.46575135 0.9680729 -7.2136893 3.0590713 -2.5651772 2.475722 4.234878	Erybraedin A is a member of the class of pterocarpans that is 3,9-dihydroxypterocarpan substituted with prenyl groups at positions 4 and 10 (the 6aR,11aR stereoisomer). Isolated from Erythrina stricta and Erythrina zeyheri, it exhibits antibacterial, antimycobacterial, antiplasmodial and cytotoxic activities. It has a role as an antibacterial agent, an antineoplastic agent, an antiplasmodial drug and a plant metabolite. It is a member of pterocarpans and a member of phenols. It derives from a (6aR,11aR)-3,9-dihydroxypterocarpan.
151182	-3.3949037 1.9493685 -1.7434169 -1.5491314 -0.8159129 -3.770785 -2.7467093 0.26384503 -3.453158 0.94213766 3.541677 -6.582452 2.647629 8.124321 3.8256524 -1.3344141 1.142896 -0.077758715 -8.571533 4.9355965 -5.468538 -2.3429306 -0.37529364 -6.197925 -2.8858998 0.22216433 -1.4881234 8.503826 -2.2637143 -3.9637706 0.47801203 -1.3807759 -0.0026464164 4.742594 4.146003 3.5761256 -0.8479437 3.8058748 -1.7804449 0.40368262 0.38623592 -0.07170732 -1.3024497 -5.1379323 -1.3564053 -3.2089062 6.0238194 -2.5818002 1.9787711 3.8392816 4.77288 -1.0423119 2.8971622 2.9063368 -0.19388726 -1.6638095 0.10523745 -4.2243824 -3.3047624 -2.9256415 -4.583088 -2.1664913 0.5554161 5.8712344 -1.3408606 0.9026129 0.062456183 0.6772867 -0.3810864 0.40981728 -1.3712612 3.6917677 -3.9883337 -0.7261527 -2.479087 -1.0431694 -4.6274776 5.4299474 5.3819675 8.177068 0.8058298 1.0429173 -0.46033776 2.2870502 -0.3842085 -1.3659823 2.0207245 -1.759702 8.18706 -1.9415419 -3.1675966 -1.1761334 -0.53215915 -0.20070557 0.64971465 3.4712338 -0.20103681 1.8302912 -3.06633 0.8493321 -1.2753325 -3.7311714 -3.5699291 -1.2688149 1.603867 0.47860286 1.6449987 -4.81704 -1.2576599 3.697922 -1.6052321 -5.505885 -6.952208 -1.7962751 3.5140238 -2.6591325 4.031685 2.725952 0.22613417 6.2817006 2.8290682 0.3723382 -3.3777633 1.6914845 4.976003 -8.235809 6.5970707 4.979247 0.45867935 3.1640394 9.187594 -2.9344177 -8.5549555 2.153582 5.288602 2.3655665 -2.0670733 -2.309989 4.7823715 4.617306 -6.3994575 0.66517603 -2.4476109 1.5520618 5.987551 -7.7360997 -1.296594 0.667126 -5.6324553 2.7341154 3.5002878 -3.1218774 -11.476852 3.5726316 -0.84744483 -2.0331562 2.8058026 0.57065845 2.822074 -6.6379066 -1.325121 1.3845375 -2.1693592 -5.2065754 3.5119514 -3.0390353 5.57246 5.2781034 -1.6914351 -0.3924393 -1.2233547 2.7922528 2.5984764 0.547898 1.213533 -4.9923425 2.7133887 2.9007604 -6.5445232 -4.4098496 6.641009 0.2152422 -2.5971835 -0.83107156 5.030195 -1.3145132 -5.8915668 6.043569 -0.67460895 2.5660615 6.079544 1.7203865 -0.5162012 -2.429265 -0.9463679 -2.2896335 2.632088 0.023643643 0.24674344 -0.21909332 2.1257567 -5.197693 3.0041077 1.4173306 -1.0964384 0.42061344 0.7552819 -0.2957753 3.5132804 1.8554695 -1.7649246 3.9872499 1.36993 -0.93425846 3.5751657 1.9802221 -2.3649697 4.8563495 -0.08666971 -1.1161336 0.898589 -5.749865 -4.0048356 -1.3535099 -8.047761 0.22875105 2.9054923 -1.595716 0.9400796 -1.1372011 2.865572 6.7355704 -0.2488622 -3.5578196 1.391706 0.45657775 -0.28880402 -0.2257137 1.4050765 0.24788974 0.0810676 -1.214663 -0.12211989 -0.8331075 -0.23901318 -1.2105982 2.2061424 0.14209083 -3.0839484 1.5308425 1.7815299 2.32472 3.8909585 1.0684237 -4.1772966 -0.9611477 2.252177 -4.3382535 1.1750461 -2.487331 0.23331104 -1.000407 -5.4077973 2.947823 -3.1273222 2.4654136 1.08624 0.36315975 1.3578408 1.8179603 0.82061553 -3.7468095 0.15934454 6.08123 9.416322 -3.7909455 3.990535 3.6684752 1.2807415 -3.8683047 -6.6179357 -4.935522 -6.7213416 6.0865498 5.1316285 -2.3406441 2.3110805 0.05010118 4.221605 -0.508106 3.1415966 2.663435 6.6598954 -5.6109877 0.8650296 -4.545642 -0.8473128 1.2668184 1.5823917 3.1346304	5-methoxy-N,N-diisopropyltryptamine is a member of tryptamines. It has a role as a hallucinogen. It derives from a N,N-diisopropyltryptamine and an O-methylserotonin.
86583394	1.2241883 2.1400309 0.00016825274 -0.6166076 -1.629681 -4.8569994 -2.0233176 -0.059663683 0.6852669 2.37002 0.23569468 -2.9568336 -1.8310405 1.447193 -0.60943663 -0.18289533 2.9879208 -1.3261417 -6.8608003 3.4426062 -2.5741484 -5.857673 -5.120305 -3.461125 -4.0243325 2.6108947 1.3172588 5.030089 0.040239304 -3.049893 0.32967132 -1.0662564 1.1039622 3.3977005 5.3991284 0.46850362 -1.4927375 3.6963952 0.16448835 2.7685041 -5.484735 1.2615384 2.075776 1.4220228 -1.8929502 -0.48059395 1.4055026 -0.21702981 -1.8883088 4.376442 3.8290849 -0.85542345 1.3786559 0.84510726 3.8980916 1.9787478 0.1500353 2.4577115 -0.737511 0.2298552 1.6194149 -3.4608512 -0.5306254 4.722906 -2.6120079 0.12528442 2.0931346 2.815508 1.5088243 -2.254304 0.3787874 3.0491586 -3.1177073 0.048360206 1.9970231 -3.0981486 -3.917908 2.9962995 0.7004852 2.0077739 -3.8189576 -3.8210986 -0.5585735 2.2312224 2.184155 -2.9980867 1.620326 0.031171076 2.6579957 -1.6543189 0.9391534 0.011528656 0.2470303 2.1125705 -2.2828908 0.033132523 0.9588201 -1.555783 -1.6997697 -2.8896883 2.5561 -1.5310869 -5.7153826 -1.5477185 3.1709247 0.9361545 -2.5862722 -1.1112965 -1.0230626 3.267444 -0.45886543 -0.3909081 0.22672608 -0.06309898 4.2802863 -3.2370377 -0.056589305 2.111507 4.157814 2.6264904 0.96768075 0.9183367 -3.7780008 -2.9704874 2.2754536 -5.900761 6.328527 3.3564904 -3.4113238 2.8974528 1.5913688 1.62503 -6.2745786 4.0688143 7.1450253 1.1397629 2.9952292 0.9327177 6.3414283 3.7403016 -1.3227224 -0.8230185 0.13696794 3.5346646 4.257615 -2.800198 -2.4488153 4.944022 -2.535739 1.2465218 1.0479484 0.91072476 -4.1825457 -0.26851794 1.5587922 0.6520238 7.327117 2.5767856 5.162941 -2.6662054 -8.15371 1.028506 -2.7973022 -2.3790376 -1.7015781 -3.266103 8.643125 3.4552207 -4.1913877 -0.7545849 -0.42042714 2.13071 3.1032462 0.29339585 -1.6455668 0.059410628 4.0047445 5.752186 -1.6785061 -0.23559669 -0.618529 0.63738465 -5.771207 0.54936373 2.1060507 -0.6506635 -0.07862115 -2.1905928 2.0156305 0.032484412 3.6010451 2.9973319 2.7518165 -1.0388039 -1.201697 2.978052 2.9810455 1.1627519 1.724226 0.49940157 -1.512138 -0.6502542 2.0831313 5.2166133 1.7795953 -0.8057058 1.8202798 0.22516346 0.892385 3.686962 2.0473757 -1.100718 -1.0437545 -2.3160462 1.556468 2.1697476 -1.2802514 -3.0454597 2.1152852 -1.5666882 0.720912 -0.6051298 -2.5322902 3.6729019 -2.919557 -2.095466 -2.8354588 0.76451707 -1.4312189 1.0962999 1.4291111 -0.41777605 -0.33897975 1.0634243 -0.0043802112 1.0817852 3.1769447 -0.42378214 -2.7215354 -2.1738915 -1.6966592 -1.7675928 -2.7675912 1.3068304 1.4604629 -2.6682968 -0.15674734 0.29878634 -2.2444465 -2.1280048 5.2492247 1.682656 -2.9897852 2.3891523 1.076143 2.998251 3.1671813 -3.8104937 -1.7591424 -0.019960716 -2.966639 -2.9870336 -0.40466687 -0.45490617 -2.0476246 -1.0292182 1.8601884 -1.2161326 4.211146 -0.6478922 -1.8623183 0.7330765 1.1312561 1.0657254 5.547933 1.1790246 -0.8903023 -3.1548438 -2.1988416 -0.72048837 -2.7367055 -1.539559 1.3632041 -0.46316534 0.94258386 -4.0436845 -3.0108237 -1.9132652 3.6948893 0.074337736 2.7476 -2.8456457 6.127749 -1.0757396 -0.24339187 -5.8181663 1.7943074 -2.241432 2.2846975 3.6690385	3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl group (the 1R,2S,5R,6S stereoisomer). It has a role as a bacterial metabolite. It is a 2-oxo monocarboxylic acid, an epoxide, a secondary alcohol and an oxabicycloalkane. It derives from a pyruvic acid. It is a conjugate acid of a 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvate.
110680	3.100186 3.1388524 -0.4877946 -3.4073362 0.67499924 -3.3556623 -3.3972554 4.0761003 -2.846423 4.355978 1.312381 -5.3285017 0.049386382 -0.05297655 0.17648602 -2.2164216 0.88331 2.687039 -4.88264 1.3222034 -4.3242445 -4.073783 -2.7768848 -7.850405 -1.9619788 5.9046245 0.72597283 6.460838 -3.0262623 -4.488393 0.1836049 -2.2755883 0.66126025 5.04901 4.76726 2.1975381 -2.7342048 8.827458 -1.5473264 4.468024 -2.9621794 -2.902388 3.87681 -0.58309484 -5.562185 -0.43276474 -0.912688 0.8372947 -1.5356593 4.009354 5.152968 1.047936 4.347964 2.554151 2.4727752 -2.110775 1.1896834 -0.5345173 0.13409823 -1.6791308 1.8393979 -7.3028765 0.10044417 8.003905 1.7824858 -0.46712068 -1.2616907 1.4234169 1.6229506 -1.9805683 -0.34412083 1.3483651 -3.2321537 1.933008 -0.0039439797 -1.6028309 0.5264404 4.007564 1.196926 1.3703249 -3.7850833 -2.5605314 0.98667973 4.955101 2.339193 -2.5263999 2.488441 0.5372112 7.6674933 -4.486711 2.0369668 3.6597316 3.2441216 0.33924478 -0.27056506 0.028367236 -0.83887637 -1.2144817 0.10887846 2.893598 2.062108 0.54487944 -5.189013 -0.7504033 -2.128503 2.7722492 0.37155783 -0.8131624 0.7883471 5.6667423 -2.315078 3.1362338 -3.9521122 -0.7014046 2.3731947 -2.2159822 1.1905775 2.3350139 4.2662463 6.312329 5.6554065 1.8261714 -4.9070125 -0.69779575 3.3858864 -8.947677 6.2808394 5.6339116 -0.260926 4.6578526 7.505559 -1.9029467 -4.1493993 2.6911821 6.0815315 -0.38450348 3.312371 2.9271793 8.300932 1.2746682 -3.0534258 0.58791155 0.7000276 4.0627456 6.060182 -8.477379 -3.906764 6.5744724 -5.127673 2.2202995 1.8584213 -1.3453791 -5.384757 1.2874806 -2.9006133 1.994151 5.4694276 6.5791664 8.838852 -1.401735 -7.491805 0.70427036 -4.5952516 -4.684789 2.8109043 -1.0923017 5.1619654 5.5309806 -3.8992589 3.0823658 0.9938853 3.9329584 0.784232 0.7892675 -0.8996977 -0.59795445 5.676748 3.8197067 -6.4965744 -5.543921 1.8940791 0.9900114 -3.7496102 0.4323692 6.16014 1.5818394 -2.772444 0.3626526 2.332027 5.7584167 4.27659 7.226413 -1.5226817 -0.8096273 -1.7668637 1.3659487 1.5245928 4.23868 3.4792287 1.6352918 -3.26915 -2.0050902 2.8422465 4.0256586 0.75443155 -3.750217 1.9375167 -0.40949118 0.8868185 2.1815228 -1.4239302 0.83129823 3.0751 -5.4592767 2.0754485 -1.1277087 -5.6355147 -2.6944788 4.4076333 -4.1725173 0.09913279 1.6163527 -4.04613 2.4209347 -9.597249 -0.5877661 -3.6476984 0.6460765 -4.0068407 4.2967157 -0.23554409 0.7766998 -2.6648326 -3.4919066 0.13557562 1.5751027 7.1537724 0.69164056 -2.1460145 -0.92366326 -1.6111472 -3.1676824 -0.6027713 -0.075956196 -0.022818714 -0.09683867 1.4162462 -0.9698273 -4.057443 1.45943 4.724171 0.2474538 -1.1948705 2.62975 1.5647722 0.5977622 6.007895 -6.214831 -4.288001 -3.648982 -1.8030331 -3.4726946 -2.17365 -2.0778425 0.03236851 -1.2163452 0.9190929 -5.568274 4.445347 -1.141777 -3.743156 -0.37494147 0.5924139 1.9972545 1.2814678 3.7360861 -2.7690773 -3.267436 1.5562196 -3.521059 -4.1603236 -0.9618932 -0.8038957 -2.0284455 4.497431 -0.35015777 -0.8742451 -0.3793872 3.8712187 3.2265701 4.2234006 0.3354848 5.416129 0.25337622 0.77096564 -6.6403346 4.7671986 -1.9577583 2.473714 4.845802	Hydnocarpic acid is a cyclopentenyl fatty acid consisting of undecanoic acid having a cyclopent-2-enyl group at the 11-position. It is a cyclopentenyl fatty acid, a monounsaturated fatty acid and a long-chain fatty acid.
18302	-0.5003902 2.499227 1.5656049 -2.4431586 -0.40428412 -2.3487213 -0.4686666 0.8088481 -0.6993833 1.5093944 1.2411957 -2.8790846 -1.9935253 0.28682193 -0.19095582 -0.57730436 -0.012655888 -0.6095454 -3.4404123 1.7419167 -2.3490357 -2.2705786 -1.4392996 -2.7898443 -1.0014224 0.7884551 0.90597105 1.6504769 -0.8105061 -1.9221555 0.6329684 -1.5801811 -1.2726316 1.618491 2.8409193 1.8057333 -1.0481131 2.8994713 -1.143342 0.7690118 -1.2348073 -1.1698545 -0.2344181 -0.4868058 -1.9867783 0.89699686 -0.23300323 2.0648556 0.0060947835 3.834812 0.7778587 0.6630154 1.1853123 0.22317636 0.80379736 -0.8248868 1.3268287 1.2121903 -0.398766 -1.7144026 -0.35072622 -2.6484823 2.5413272 2.471927 0.244196 -0.26528302 1.243518 -0.72115153 -0.35832435 -0.0326384 0.0901812 1.2970263 -1.0625416 0.9297274 -1.359261 -0.2013008 -0.682604 2.6804183 0.413584 0.41255113 -1.9518472 -0.78740054 0.1442194 0.54735404 1.1971639 -0.67943895 2.146089 1.6440033 4.035197 -0.32813773 -0.13652806 -0.22889397 0.09833248 -0.457449 0.6151799 0.7343147 -0.48692334 0.70207477 -0.26267636 0.6464913 1.5889926 0.9028215 -2.3678906 -1.5494787 -0.29731596 0.31045297 -1.0695153 2.7944624 0.5022841 1.2332016 -1.8323865 -0.7236782 -1.5474181 -1.284874 1.7373043 -1.4916915 -1.4929963 1.6141295 0.791798 2.2287984 1.9915459 1.7718058 -2.9373648 -0.00039504468 -0.043278337 -1.6523883 2.1662328 2.8459885 -1.9506205 0.89553404 1.941157 0.03221947 -2.1704085 1.6060673 2.8165581 -0.22987795 -0.09036633 0.34481192 5.1202464 0.35865188 -2.989712 0.10080312 0.59045315 1.9650534 3.7283247 -3.4933717 -1.1613779 2.7192898 -2.1183035 1.712874 1.4421164 -0.08255267 -2.8119164 1.1822357 -0.39020526 0.9638034 2.9580894 2.7620757 3.8423424 -0.46340436 -2.6421776 -0.26350883 -1.2327008 -1.7636309 1.5901529 -0.12141488 3.992862 0.38620186 -1.2922921 2.0113797 0.9861949 2.5203614 0.90220493 -0.86553335 -1.310665 -0.05115231 3.769078 3.2057197 -2.345024 -3.277569 -0.69450074 -0.7300496 -2.5467196 0.96813434 1.3057824 0.39499566 0.71170914 0.48612034 1.3728169 1.0940765 1.3663454 3.1092744 -0.8435611 0.9717528 0.018286884 1.5078208 1.1427356 0.97472775 0.32403296 0.25541043 -0.18118 -0.32089663 1.6367047 2.455427 1.4766064 -1.3316244 -0.7874601 -0.5448192 0.32602206 1.305346 0.76315016 0.32116085 -0.45732665 -1.3932904 -1.1573211 0.32233906 -1.6134368 0.24085025 2.3019679 -2.0503633 -0.6893691 0.904546 -0.025491564 2.628069 -3.72014 -0.7799417 -1.5199873 2.1464918 -0.5873929 0.84411186 0.4754402 0.6365604 -0.56214845 -0.8064777 0.6796105 -1.026307 2.2168791 0.48001808 -2.3194594 -0.74414617 0.008719981 -0.85301125 0.6252043 -1.1487719 3.552344 0.9145353 -1.0824747 -0.6178961 -1.0309647 1.2393503 2.3518188 1.0076219 0.124412894 1.138193 0.79518956 -1.9715557 1.8185853 -2.2580752 -1.4415061 0.44252503 -0.2354882 -2.1070685 0.5221853 -0.20205244 1.4371904 0.4008083 1.9250782 -0.38025331 2.2695084 -1.4112713 0.15721329 -0.0035279095 -0.9747682 -0.23817958 3.650599 3.5031817 -0.3211445 -1.8482019 0.9044452 -0.13491759 -1.3453317 0.19048543 0.064234115 -0.43039227 3.4280884 -1.4014525 -0.63039184 0.14648336 2.5058157 1.0103599 1.0608822 -0.14576817 3.0760126 -1.6793988 0.16085783 -4.206261 -0.36433133 0.033641055 1.7594355 1.8779583	1,2,4-butanetriol is a triol that is butane carrying three hydroxy substituents at position 1, 2 and 4. It has a role as a bacterial xenobiotic metabolite and an Escherichia coli metabolite. It derives from a hydride of a butane.
67427	-0.83317375 3.0049002 -3.2363 -3.6752653 0.5307252 -6.400306 -3.0106938 1.9854943 -3.791677 3.9227605 2.8587475 -7.2485223 0.37542915 -3.317423 -1.1230613 -3.059709 0.76455295 -1.9682583 -7.3215065 2.1658256 -2.6894557 -2.3538733 -2.4124665 -4.7473683 -1.1564173 0.7996412 1.2960821 3.350415 -3.4978395 -5.216325 -0.34198546 -0.70317936 0.5242057 4.3515005 2.2061563 1.5666018 -3.8094733 2.8150866 2.049316 4.7963557 -2.5693233 0.81633514 -2.1983638 0.019079894 -6.369988 -0.93664944 -1.4102906 0.88340855 -2.9178953 4.167764 2.4441967 0.856306 0.78212935 2.9264727 3.8491142 -0.51779467 -0.28151888 0.25618365 -1.2553662 -2.4775937 1.6433955 -3.0711274 3.821153 3.01186 -3.3212414 3.9367769 3.6378758 2.171753 -0.51971155 1.4152613 3.0708344 2.635235 -6.7819734 0.47995347 -2.785923 -1.6372137 -3.114739 -0.16349111 1.3171046 5.0926356 -5.5940294 -3.803471 -4.928296 5.4622107 2.6423676 -3.0586698 0.06444596 2.664266 4.6006107 0.16646528 -0.84771997 1.6406138 -1.5274556 3.265506 -1.4421661 -0.42298084 0.39469904 -3.019042 -0.95031273 1.8052077 2.9619029 1.7785859 -3.928184 -2.2494614 0.59965694 -1.6070838 -0.31433514 0.1123222 -0.450624 3.9633934 -3.9721687 0.519263 -4.151274 1.1442748 2.5264795 -3.1953084 2.3259397 2.5092838 1.3406663 4.4408813 1.5260608 -0.2737973 -2.2975159 -0.50046635 0.7830561 -3.7043545 6.4823747 7.4624987 0.117612965 2.0286644 6.0872064 0.26672578 -3.0907755 5.377406 2.527739 -2.895759 -1.5892807 0.52859604 9.28075 0.47233868 -1.4374006 -2.2639594 1.7598587 3.5035424 6.8406916 -6.506289 -2.77394 5.519798 -5.6231327 0.14189644 1.5860466 0.023706973 -1.7907312 1.2892375 0.4194045 0.35287988 5.2244835 3.8033843 6.02498 -1.1953856 -6.7736807 -0.23973161 -1.7841933 -3.474427 2.602194 -3.3015494 7.256997 3.2674444 -3.2022238 -0.15601608 -1.1398607 3.6225357 1.8326148 1.3232932 0.1294218 -2.6862252 7.8893337 5.8642373 -6.2340393 -8.302191 2.82945 -1.6657035 -4.107484 0.2707216 3.8367245 2.9152424 -2.2166789 -1.1404718 3.8205435 3.6001792 6.9074564 4.9876747 1.5484794 -1.5492444 -3.7422333 2.0675528 2.5872145 2.032745 2.6935844 -0.89948285 -4.590922 -3.5434377 0.5113357 3.6080492 -0.5260533 -2.1504 2.9895468 2.4774818 2.949741 2.7870212 -0.9041581 1.4771428 1.2013875 -2.7237484 2.5348942 2.1926053 -3.5817966 -1.0823982 3.7845817 0.5280845 -0.23448019 0.8002244 -3.065336 2.8846655 -7.0722356 1.9942689 -2.7191503 -0.6525805 -5.3104577 3.8116705 -1.4137908 0.51692766 -5.4521976 -1.1461968 0.9470693 3.6405256 3.186664 -0.85901046 -0.8500417 -0.82018626 2.2530522 0.83173835 -0.23303604 -0.12753496 -0.016700938 -2.7257054 1.365694 -0.8278544 -0.74217844 3.0056205 4.863169 0.13047509 -1.5988026 4.183935 -0.5836699 2.516243 3.474512 -4.4120793 0.49535394 -0.9711434 1.4764655 -4.4603353 -1.0909412 -1.659426 1.6560485 0.5788641 1.3569367 3.758305 3.6948647 -1.9888009 -4.303772 0.10985738 2.9203336 3.0133371 1.82641 0.77522105 -0.9550259 0.44988513 0.4126594 0.28926173 -3.1862776 -1.8762082 0.9308704 -1.1492099 4.425124 -1.8218508 1.4994142 -0.05985579 1.4466959 -0.9257592 5.8411245 -2.7887604 2.898818 -1.5234507 -0.104732394 -5.0776625 1.3912123 0.84322417 3.786418 3.0510895	N(alpha)-acetyl-L-arginine is an N-acetyl-L-amino acid that is L-arginine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has a role as a human metabolite. It is a conjugate acid of a N(alpha)-acetyl-L-argininate.
69131857	-1.3634777 0.8949405 -3.8033683 -0.754392 -3.1729858 -2.2093823 -2.9408162 1.8131748 2.9222643 3.1819987 6.045251 -6.8064356 -2.4376154 9.924843 3.8252792 -0.7715673 8.289152 0.34997013 -9.341631 0.9528751 -1.3117721 -8.526104 -3.1187465 -0.65395486 -1.9238888 1.5364802 -2.1892126 9.144955 -0.8566541 -6.4187655 2.2017543 -2.0882287 0.21346116 5.010848 4.3492546 2.2955563 -1.6006666 3.0972426 -3.505225 -2.6462047 -3.2781248 3.611648 5.376708 -7.336022 -0.8663224 -3.964127 2.8004918 -1.2183632 2.4067721 4.334361 3.2309866 -4.688434 5.195744 2.3126748 0.43944186 5.128804 -3.1707048 1.8088771 -2.4561248 0.17139918 2.1767612 -0.9324494 -3.135207 6.390594 -3.0631251 -3.0949912 4.0013175 6.4426994 -0.96706337 -0.7105493 -2.7868457 -0.35247585 -5.3814893 -0.49889246 2.5043132 -2.8671918 -3.6152005 6.7141767 6.2925057 6.2997007 -0.3729051 -0.4140224 0.32923788 5.2641172 0.6773169 -2.339972 0.9540632 -4.954513 6.6643596 -3.5020998 -0.9265556 -1.5336258 -2.3522573 -1.3252041 -0.59631383 3.9859586 1.1574979 4.000266 -2.8696885 -2.597429 0.048496544 -9.10463 -4.4163074 0.68807167 4.910783 3.407351 -2.2728922 -6.726553 -1.1817026 4.4582567 -4.9129367 1.5095965 -0.54507685 -4.058728 6.1808834 -3.8083138 1.1336589 -1.4296916 3.4204605 6.9487786 2.6764352 1.7937744 -1.5068585 -0.29834548 7.1693735 -8.879983 7.5793905 2.0891747 -2.1845436 4.6781335 1.1111193 -0.42695555 -6.483414 0.7277037 8.617301 5.0785427 0.4899774 1.272067 5.444418 8.667469 -4.4129195 -1.86415 -1.8251752 1.5088453 2.0445879 -4.4558134 -5.8071413 2.0080478 -5.9927545 -1.0505265 0.6920664 -2.8867548 -9.934649 1.2289822 1.0058314 -1.9556793 4.3091354 1.0727583 2.6663857 -6.145751 -1.6249802 2.1212766 -3.2220876 -2.5039454 -2.0050447 0.5234393 7.877876 3.7864435 -5.9218135 -4.3942437 1.6296954 4.9924116 1.9609916 0.15753345 -2.515759 -3.605473 -0.9978939 4.4584246 -1.6813694 2.1621819 -1.3729173 0.59525836 -6.7986755 -2.9671776 2.4004602 -1.7983322 -7.416003 5.2967343 1.368191 1.1446433 6.0898614 1.3994212 0.3201437 -1.2899029 1.8071837 -2.7631707 3.23087 -1.9224455 0.88367486 0.6697706 2.697379 -2.17555 2.104238 5.987499 -0.14931248 3.200224 1.3903438 -1.82808 3.3444781 1.7414211 -0.046833634 3.9704895 -0.58117855 -4.212022 2.651378 0.88985056 2.074863 1.2091987 -1.473587 0.30358356 3.9707909 -6.8201623 -4.1266794 -1.5157105 -2.4811528 -3.520928 1.9636334 -1.4131825 1.9494703 -0.7591461 1.3670349 5.283859 2.5340571 -4.123227 -0.5983628 0.785627 1.8989816 -0.55037457 -2.1642182 -5.3015304 -1.6462483 -2.6144898 -5.997284 2.498035 -2.7543597 -2.2349472 3.8980386 3.6873612 -2.6475272 -3.9504657 3.8638053 4.27879 -0.5615047 1.0764432 -2.0106523 2.3797855 4.7221274 -2.3163033 1.2378118 -3.0787094 -3.6539762 -1.794971 -5.5219817 1.9313312 -6.0617723 -0.77589214 1.0919343 0.37887415 2.8652987 0.046026696 2.7635798 -4.266984 0.056972474 8.809581 6.3112764 -3.6462474 0.9837718 5.5743265 -1.8106103 -2.723049 -10.461771 -4.0678163 -1.4317542 5.3360567 2.1536345 -3.0367079 -4.9678707 0.055347815 8.499738 1.6704143 2.415633 -0.4884342 9.517553 0.18006061 -1.490696 -7.1682296 2.105058 -2.0859013 -0.10795201 5.4906287	Galaxolidone is an organic heterotricyclic compound that is 4,6,7,8-tetrahydrocyclopenta[g]isochromen-1(3H)-one substituted by methyl groups at positions 4, 6, 6, 7, 8 and 8 respectively. It is a metabolite of the synthetic musk galaxolide. It has a role as a marine xenobiotic metabolite. It is a member of isochromenes, an organic heterotricyclic compound and a delta-lactone.
70698771	8.413179 14.061338 5.0575414 -15.153071 6.9849744 -11.704872 -8.754055 9.669711 -16.321796 11.379547 23.241108 -17.968117 5.8904734 0.9173801 -0.110470764 -10.531692 -0.6967756 14.994625 -27.406654 1.6815196 -9.641568 -8.050605 0.3003541 -26.212309 -12.077654 18.276228 -0.2065174 25.688627 -13.8859415 -14.699429 1.4081646 -12.77852 -6.6215115 11.737896 24.0237 16.202717 -8.412621 34.579994 -4.0191207 14.09105 -4.290725 -22.589697 -5.8594713 -7.213927 -25.07232 2.9781752 -0.42511708 4.0151925 -2.977157 10.953926 21.58572 8.208663 17.360216 10.29622 13.231473 -19.136806 0.41539666 -2.098958 -1.7900577 -11.006446 -2.1357427 -25.731003 2.6513343 30.346498 13.096338 3.0256507 1.3050274 -4.6790037 11.890331 -13.25594 1.9111797 -3.5798233 -11.008315 13.216621 -2.658126 6.7617097 -8.036121 17.099285 6.1696887 6.6243153 -13.40929 -1.1297792 2.3355474 18.064909 3.8089461 -0.6738268 8.010387 6.3423314 31.13791 -16.085806 3.4302313 12.618174 18.579859 -6.9783463 -4.5801454 -1.2877375 6.1247964 -0.34865695 13.233528 17.735764 14.272631 10.2789545 -10.669671 -1.2925192 -24.877022 12.16711 4.28973 -1.4707063 11.962628 25.645576 -14.86268 9.051777 -25.29412 -6.225836 6.123924 6.677438 -10.605179 11.045297 15.321361 21.752178 33.404495 4.839914 -12.025411 0.9550901 15.521066 -47.732742 24.71995 32.272366 -0.90249133 22.870043 27.25675 -20.506678 -11.248018 10.633981 18.888283 -4.8028803 13.002001 5.136593 32.203896 3.952307 -14.45195 2.999873 3.3738654 10.347328 28.450485 -36.83019 -8.6015005 30.48508 -21.93297 0.77887106 7.3865104 -0.49946284 -21.955076 5.2058253 -12.889709 10.646007 8.399347 27.165335 38.03067 -4.2260995 -23.062023 10.82754 -14.050813 -16.704777 23.79996 1.911406 10.427916 25.722027 -11.174653 18.517923 12.189322 23.30336 -2.0714393 4.446298 -4.034964 -0.5687878 37.11999 9.342256 -24.286448 -25.827053 1.7479905 6.919308 -11.548545 -3.7675643 17.917963 9.541678 -8.230431 1.5293517 11.545771 19.260696 7.859002 32.459084 -3.9147053 -3.3356616 1.0975448 5.5593863 5.1242204 14.918344 11.736488 6.0422235 -14.374203 -1.0113134 7.615342 4.96774 10.331828 -14.358591 1.4165452 -4.9743342 3.230836 0.8574293 -12.8453665 -1.4542811 12.951351 -22.440748 -0.6547225 -2.4886951 -8.554046 -4.1600246 22.616983 -8.91644 -9.128614 17.52847 -14.150869 8.439874 -43.04161 4.30385 -16.439524 -3.129697 -11.866731 15.643405 7.459196 7.799247 -10.056955 -14.444989 5.9506726 1.5880845 29.23639 -2.4799838 -15.63557 -2.9242082 -2.6239183 -4.9899163 8.627512 -9.021988 6.8667674 9.879508 2.165949 -3.1004233 -7.6141844 23.101732 13.99751 2.5496895 0.29644984 2.9532654 6.0409102 -7.7853794 15.930825 -16.36225 -18.74601 -12.798295 8.6847 -12.619999 -3.5006962 -13.25637 17.596535 -0.19834264 6.272462 -14.8390465 19.095385 -7.8861136 -14.322383 -6.6558657 5.328466 3.8458786 3.183757 31.539633 -7.015446 -9.981184 19.418503 -11.284479 -9.9628 -0.14366499 -11.676512 -1.9417425 20.60758 13.231777 6.600814 -7.631302 14.19781 13.344592 17.45463 7.630914 14.250874 -3.342487 14.408217 -13.679739 6.0286155 4.566563 7.4174004 11.536838	1-tetracosyl-2-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-44:4 in which the alkyl and acyl groups specified at positions 1 and 2 are tetracosyl and (8Z,11Z,14Z,17Z)-icosatetraenoyl respectively. It is a phosphatidylcholine O-44:4 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.
13818	0.2772885 2.165063 -0.55832946 0.49569073 -0.61589086 -1.5821261 1.6089413 1.4037621 0.6971029 1.2136359 1.4984899 -1.1281587 -0.40257168 1.4036295 0.23012023 -0.37370047 0.5644528 -0.410038 -2.980218 2.4336712 -2.098215 -2.0054288 -2.5289042 -0.017776415 -2.1608987 0.37220874 -0.5130274 1.2328366 -0.35067517 -0.9317866 -0.62816536 0.4349129 0.78145504 1.2821065 2.205822 0.41423532 0.48266184 1.0271683 0.1731153 -0.5610789 -1.1651877 1.033533 -0.78609383 -0.8206535 -2.0056272 0.70098805 1.546441 -0.69260556 -0.2081299 -0.35905218 1.8784417 -0.7569325 0.578006 0.7080954 1.992348 -0.12994283 -0.20195667 -0.34707335 -1.4378912 -1.1423478 0.4093435 -0.8503904 1.7657275 2.5953958 -0.8028828 0.77925456 0.054796703 0.33774024 0.8510675 0.15481524 -0.051589534 1.3003566 -3.0555487 0.7629501 0.5769052 0.0703059 -1.6636819 0.77632236 -0.06803564 0.5074114 -0.08441082 -0.59142435 -0.5240341 0.24793008 -0.79014677 -0.6023494 1.8611257 0.07361823 1.6013373 -0.3610639 -0.5676353 -0.47955096 0.63087356 -0.14485458 -0.8315834 0.31545636 2.4790576 -0.77980876 1.2804269 -0.24340022 1.6921033 1.122513 -1.5052851 -0.36017573 -0.5529444 -0.83437395 0.35419804 0.24747299 0.84582764 1.9388375 -1.8010256 -0.6982933 -0.27591136 0.13922884 0.8588477 -0.06068033 -0.34215304 -0.53747237 0.7423599 0.5297674 0.8025349 0.5822144 -3.286489 0.3580373 -0.012910552 -1.0784574 2.1067734 1.6227767 -0.24910611 1.5955704 1.2661864 0.6812728 -1.9827194 1.1219543 2.1029317 -0.43024158 2.2321787 -0.03199225 2.3684418 1.016578 0.19850859 0.5839693 -0.41735598 1.037462 2.4318774 -2.2930257 -0.8446166 2.6499805 -1.6272054 0.8358881 1.6848257 -0.008762941 -2.8846774 0.017454289 -0.35023743 1.1861101 2.0060923 2.0307345 1.4567223 -0.89801985 -0.5550633 0.45129633 -2.4529502 0.19574882 0.18043807 -1.6763335 3.091298 0.69585115 -1.7926958 -0.36951914 1.012094 1.8666438 1.2738079 -0.16326532 -0.38945583 -0.8509738 2.8459902 1.0675309 1.1328942 0.10226175 -0.7050891 -0.27278644 -0.9275664 -0.16136172 1.043942 0.32917547 0.13637608 -0.15432452 0.33077168 -0.58673245 1.4968458 2.3307388 1.1037865 -1.1561176 -0.102169156 1.0638942 1.3900318 -0.19455582 -1.1068048 -0.17883725 -1.5342875 -0.94237196 2.2795339 1.4962946 0.8685205 0.7568002 -0.22743282 0.40350237 1.3818843 2.2301354 0.5775456 0.5279937 -0.30178154 0.15255597 0.36269113 0.4241147 -0.89407533 1.8248837 2.1069343 0.34755757 -1.3549262 -1.007018 -0.09412512 1.1122038 -1.0044637 -1.1949058 -0.7165218 0.15425156 -0.707898 -0.24812433 0.45885366 1.5860986 -0.7471015 0.6064542 -0.6529429 -0.39632747 0.6258485 -0.6898879 -0.5748716 -0.62081856 0.3446751 -0.054422893 -0.2722682 -0.20596038 1.12938 -0.7524999 -0.7747504 -0.5112577 -0.07875119 -0.9103438 0.34457314 -0.024361454 0.6445477 0.91195035 0.6088812 0.88228863 -0.3131456 -1.6605347 -0.22633785 0.65279543 -0.47878906 -0.078324184 -0.5909141 -0.31607342 0.9936616 -0.681805 1.384383 -1.0740849 0.45223096 -0.9621154 -0.23329131 1.0109496 1.1089722 -2.0160272 1.6133925 0.54353046 -0.20315689 -1.6794719 -0.031717677 -0.08325629 0.8932849 -1.321281 -1.7089031 0.16171187 0.97581595 -1.7580166 0.39619818 -0.26402855 -0.0034303814 0.059928715 0.59674597 -1.8940872 0.5115764 -1.275951 -0.21112938 -0.8908079 -1.2122809 1.2107407 1.1514088 0.78091824	Methylphosphonic acid is a one-carbon compound that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a methyl group. It is a one-carbon compound and a member of phosphonic acids. It derives from a phosphonic acid. It is a conjugate acid of a methylphosphonate(1-).
44139747	0.77635515 11.040986 0.70291066 -6.042011 -0.5046152 -23.606281 -2.9149826 3.9085345 10.491309 3.622705 6.4836483 -12.735971 -3.9312584 16.703297 10.043506 -2.6370537 10.758318 -5.1106663 -32.194973 12.994097 -5.6010704 -18.714256 -6.209937 -9.895056 -6.3486323 0.8102019 2.2539732 12.452001 -1.7554332 -8.960066 1.5802696 -2.8416436 5.9368253 12.898781 14.219556 4.3044934 -2.115901 11.191174 2.6060462 -0.7551918 -12.246597 6.665244 -0.8273673 -8.296101 -1.446362 -0.2949092 5.762359 2.8973756 1.5831686 24.985006 12.120775 -2.9969835 8.3419075 5.5086393 11.626318 1.9825494 -9.437375 2.3389359 -4.618665 -0.62648773 0.118998736 -8.879624 -1.2512188 5.718394 -6.516041 -1.3396746 4.147494 6.3424053 -1.2569559 -1.6765797 5.386586 4.4187174 -9.444662 4.091228 -2.296114 -8.84849 -21.826927 17.820995 7.790803 10.320241 -5.3118076 -10.62757 -4.2604723 3.3444023 4.236154 -3.291923 6.2649865 1.2251728 15.072501 -7.72873 -2.9781394 -4.4734526 -1.2168912 4.2087417 1.1112772 -1.3371503 10.722529 4.214045 -4.762779 -2.9061217 7.037201 -9.849004 -18.584225 -2.3041945 10.31212 3.1105833 -0.8486756 -5.8660374 3.4863467 1.6019784 -8.550424 2.8568532 1.3184291 -1.6879162 17.924307 -10.637888 -0.18575181 2.855668 9.227245 11.962865 11.483158 0.8806075 -14.412823 -7.8072815 10.5125265 -23.310974 17.946676 11.188395 -11.589519 9.087567 3.1251304 3.6388097 -17.953518 11.072316 27.186375 10.323355 3.8050623 -3.7930896 17.55702 19.58338 -9.458254 -2.1175208 -2.99892 4.8076153 27.541903 -14.825026 -8.944203 13.551556 -15.676983 4.0218277 14.818041 1.8835578 -21.713732 4.995879 -3.9239085 8.935494 20.8893 9.96988 14.2039795 -11.631666 -18.20857 0.7786229 -8.796511 -3.566679 10.829654 -6.347227 33.460503 11.660445 -11.159044 -4.202708 6.7558403 12.0567875 13.470255 -2.8540766 -0.95002484 0.54925054 15.139159 12.843051 -5.1424804 3.0821705 -3.1927447 -0.47832036 -17.258636 -2.4803813 4.462994 -5.0288944 -3.2997131 -3.2176752 -0.71618885 2.514984 9.887222 5.9724784 2.5678415 5.106414 -6.154009 3.6979923 4.2423882 -2.1732008 -0.28879005 -0.47525364 -0.32373506 -8.481936 6.0167255 12.878444 1.2008125 -1.7138569 -2.3174675 -1.1970905 5.086843 11.025313 1.2323244 3.7785792 -5.895206 -2.861495 -0.9861752 6.7653637 -3.7164092 4.215686 6.2519693 -7.552026 0.002075619 -6.1769805 -7.407523 7.357811 -10.378047 -9.462969 -2.284306 -0.1237024 4.925026 -3.6209066 7.4930806 12.198542 3.71853 -1.924906 -6.2018695 2.3018036 8.401298 1.2931812 -9.5107 -7.658496 -1.6815015 -5.701253 -5.3252187 0.15351285 7.7640276 -1.2169744 3.336289 -5.021179 -3.5917153 0.5634766 4.181215 10.097418 -3.307551 3.979846 1.8403175 7.0789156 1.0388751 -16.164377 -3.2976494 -2.8169854 -5.4858904 -8.5333395 -2.8076005 1.9662496 -6.1873207 -2.5407157 5.667688 3.896759 5.7090583 3.0044196 3.3823476 -1.7527876 2.353541 10.649347 18.139942 7.1936426 2.214812 -1.4129827 6.973525 4.132344 -5.966717 -8.988684 -3.0748153 5.213357 12.515315 -11.013387 -0.32687795 -5.060206 15.018522 3.7091897 4.204032 -3.6079197 19.777857 -3.8651628 4.458654 -16.37489 1.602665 -6.5437164 7.5777216 7.0806885	Brartemicin is a glycosyl glycoside derivative that consists of alpha,alpha-trehalose substituted at positions 6 and 6' by O-2,4-dihydroxy-6-methylbenzoyl groups. It is isolated from the culture broth of actinomycete, Nonomuraea, and has antitumor activity. It has a role as a metabolite and an antimicrobial agent. It is a member of resorcinols, a glycosyl glycoside derivative and a benzoate ester. It derives from an o-orsellinic acid and an alpha,alpha-trehalose.
3083548	3.9367623 5.888517 -1.8048013 -0.7778083 0.2682192 -4.4909525 -7.0840015 0.8966456 -2.561605 2.644821 4.642206 -5.206944 0.1265715 12.09863 2.2874267 1.5990384 7.4683557 1.8384497 -7.0285873 6.97848 -5.158194 -2.413031 -4.654504 -5.6927733 -2.698789 0.5823649 -0.07788074 9.393084 -1.0587261 -1.4717556 0.22133471 -1.6173522 1.7878121 5.189876 5.7210836 -0.9265932 1.0331347 4.272105 -2.6526375 -3.3788831 -3.221095 0.7852557 3.8926299 -1.7966655 0.88826764 -2.5590115 4.4425974 -2.5184731 1.6235617 4.035132 3.871612 -4.130641 2.4902146 1.0839871 -0.9061369 -0.1700193 -4.3087926 -1.5530123 -5.080328 0.15802625 -0.66404045 -0.5639024 -3.1046479 7.235162 -0.13692078 -2.2047133 -2.0830348 2.1071627 0.22141045 -1.6452491 -1.5657439 1.9268752 -0.9183459 -1.7260981 2.031653 -3.509202 -4.3164186 9.978359 6.861137 5.1424446 -0.7398379 -3.5321345 0.88644505 4.7478037 -0.6878741 -4.5798965 3.2110288 -3.68742 10.1670475 -6.142424 1.4589137 -1.2303694 -1.5972496 -0.26491505 -3.3229644 4.726605 -3.7837114 -0.16025496 -3.849996 -1.9644775 0.3159844 -6.5768003 -8.146575 -1.6413429 7.8438067 2.702653 -0.4195214 -5.212592 -3.3802836 5.2091956 -2.5403922 -2.9815319 0.26217166 -0.61938846 10.812218 -7.4600234 1.9838021 0.80457574 5.7973094 5.720697 2.707354 0.9821128 -7.3595066 -0.7807041 9.197697 -9.27967 8.313281 4.994526 -0.83062166 5.228853 4.3853593 -0.011648767 -11.367145 4.1820436 10.208768 3.7284193 3.5983608 -0.8663672 3.4314542 7.268984 -2.8220854 -1.2254843 1.4198774 4.35678 5.743829 0.04211408 -2.7253594 5.169288 -5.016279 3.3385222 2.7565532 0.87670076 -11.333927 -1.0537941 -1.2531196 -1.5864393 6.9124775 1.7381384 3.1300628 -5.9406385 -6.792167 -0.35831505 -6.6540027 -3.9656537 -1.1137564 -4.786049 9.431017 4.5767403 -4.3653336 -2.7663128 -3.1598783 0.74853873 4.5478435 -1.4637434 0.9934349 -1.157639 0.595288 4.485437 -1.5450598 4.3875427 3.7473454 1.1578857 -4.385176 -0.49113888 5.7576413 -5.4388037 -2.654023 0.24793667 -0.09281918 2.2508454 7.005869 0.8178475 0.15051359 -1.8133788 -4.1277966 2.7730508 3.4541245 -2.2626636 -0.39844236 1.9692221 6.1155457 -4.5204587 3.3001287 1.9180095 3.7644107 2.8045747 1.1564952 -2.0798085 1.8311814 4.2844386 1.3345006 2.7314894 0.15437731 -1.0903263 4.956989 2.1368222 1.4539639 -2.4110591 -4.457842 -2.2393763 3.5674553 -8.964885 -3.277772 -3.270429 -6.08801 -3.9881392 -0.15598296 -4.777269 0.588883 -2.0117826 2.4248528 0.44176108 4.5026135 0.3815167 -0.70010364 1.9139433 1.3048451 2.26338 0.10842425 -2.07952 0.24375859 -7.399529 -4.4229016 0.73269373 -2.0875561 -2.9286025 2.0773838 2.1394222 -2.052556 -0.56437564 4.8922634 4.638135 2.312622 1.1997762 -1.4652975 1.7060958 3.673264 -7.5165586 -1.0316772 -3.8537858 -2.4137979 -0.76739407 -7.1397185 0.83384997 -9.915864 -1.7696108 -1.953927 -2.0542202 3.7861702 3.799761 0.49609834 -2.4445488 -1.3467072 5.8675117 8.914168 -3.9018114 2.1263494 -0.23120764 -2.614788 -4.5448008 -7.607174 -6.2808547 -4.4153695 4.278915 2.2866826 -6.961128 -1.8830402 -1.6394595 5.898802 0.321136 -1.2266972 -1.8574363 10.8585825 -2.6508498 0.99292773 -5.7835617 2.0146596 -3.5547347 0.73138905 4.107049	Noribogaine is an organic heteropentacyclic compound that is ibogamine in which the indole hydrogen para to the indole nitrogen has been replaced by a hydroxy group. It is the primary (and long-lived) metabolite of ibogaine, the psychoactive indole alkaloid found in the African rainforest shrub Tabernanthe iboga. It has a role as a psychotropic drug, a serotonin uptake inhibitor, a NMDA receptor antagonist and a kappa-opioid receptor agonist. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a tertiary amino compound and a secondary amino compound. It derives from an ibogaine. It is a conjugate base of a noribogaine(1+).
10260120	2.9594924 14.358283 7.6234083 -13.058267 4.373975 -24.4681 -4.314297 8.411367 -0.38531807 8.402135 9.590758 -17.060139 -5.898832 1.2777691 2.0728714 -8.78097 1.8751321 2.7022605 -35.702904 8.163374 -14.005303 -18.034027 -8.257041 -25.293736 -12.659871 15.334274 3.5426655 17.497581 -8.381881 -13.337064 4.3247657 -9.639847 0.64441943 16.797413 26.043064 9.951179 -12.076197 29.930231 -2.5521853 11.721782 -12.97502 -13.83232 -2.8122015 -1.816136 -18.15467 0.22803657 -5.2182646 11.312496 -2.1417475 28.060152 17.0087 4.9081306 17.739101 8.957764 19.910357 -11.148129 -0.003732413 6.4335527 -1.3899786 -7.6078467 -0.2756865 -24.27807 3.39405 24.608608 5.9846387 0.040873967 2.1124072 0.5957936 3.6931524 -10.940165 0.1406076 0.76380396 -14.223961 13.132166 -3.3639529 -3.4812665 -14.940882 18.877934 0.24759533 4.543454 -18.173315 -8.453212 -2.1048841 14.616144 7.583466 -2.3148997 12.932008 6.86751 25.99392 -13.183647 4.3069406 9.307878 8.676818 -1.0800973 0.9893716 -5.4619603 8.184364 3.4586906 8.047937 10.412054 16.515213 7.589343 -18.758781 -1.4202228 -5.3961663 12.123492 1.9645169 5.7963886 7.4149327 17.664923 -14.111059 13.33989 -9.403597 -5.7111144 14.367132 -9.54963 -8.722404 11.131086 18.788902 22.295874 27.685463 9.291295 -20.718912 -3.0188355 12.307629 -40.56714 24.019175 24.475176 -8.894307 16.72146 18.385822 -8.179617 -14.758001 18.992025 28.715015 -1.5912361 11.844673 1.1661514 33.007668 9.142965 -17.551655 2.389915 5.9114213 11.595904 36.068314 -30.342583 -15.156291 30.39913 -24.310278 3.8462555 13.301167 2.4307551 -18.149508 8.434528 -9.908105 11.029474 23.040838 25.26342 39.577847 -5.1643085 -30.346294 5.372897 -15.266172 -13.333497 18.52142 1.0022696 32.740547 20.177681 -14.720139 12.004705 12.147278 24.541744 3.355264 -2.1135795 -7.223411 0.15191893 32.93649 18.291342 -23.296717 -23.765219 -7.26649 4.9635262 -16.536346 3.1115067 13.712313 4.982885 0.18721345 -7.072611 11.638229 14.283383 9.438075 25.25788 -3.6430554 3.5109303 0.28112894 9.153198 2.6934114 12.218896 10.996183 3.8162298 -8.427125 -2.294334 10.065599 15.823147 7.7639728 -13.927348 -2.0272026 0.42609203 0.2981369 6.9204793 -4.7401185 -3.5491014 2.5874412 -18.967598 -4.228296 6.0082073 -12.74483 -2.83151 17.870775 -12.247062 -7.72965 8.654194 -7.656969 15.07301 -32.32595 -3.9835196 -17.205734 1.9420658 -6.8956184 16.635494 0.19916832 4.4834313 -6.2227993 -5.971058 -0.10409254 0.20545287 27.416233 0.581288 -19.209723 -3.7613754 -4.730556 -8.086805 5.5575767 -6.446632 14.117217 9.337653 3.9451754 -11.029177 -8.602011 12.493646 12.538947 1.5075532 -6.686585 8.996459 9.26872 0.6179253 10.848209 -23.446491 -17.81801 -4.30737 -2.4304993 -14.372534 0.5803735 -7.960613 11.278013 -4.161778 8.805584 -6.5046005 20.892687 -7.2564406 -8.143871 -5.852359 1.4040843 4.039645 14.099781 31.373243 -7.356239 -11.176708 18.55457 -1.6892359 -7.17421 -3.508451 -3.4046347 -2.4679573 24.10331 0.93775725 -3.2250779 -4.7187786 21.205843 13.220015 16.85778 0.20611672 24.760345 -2.1114314 9.813447 -22.280628 6.8282733 -3.3236487 13.596801 10.60175	Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-octadecanoylsphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
86289079	-4.8733754 8.959445 3.5770688 -3.2058694 -2.4316566 -20.288029 -9.407134 -2.691811 8.045409 3.9237583 12.121013 -13.73566 -5.6634383 22.497658 11.744296 -1.9219693 11.218866 -3.0590956 -30.8392 15.726626 -4.5105333 -14.816255 -5.5286784 -8.969139 -9.557165 1.2533162 -3.48814 16.463829 -0.69008315 -6.2614326 6.11793 -1.4710253 7.8552 10.3882265 12.877002 3.884449 -4.3982344 11.469331 0.83055437 -4.474811 -7.647358 6.9754233 -2.4117885 -10.485763 6.458878 -9.080595 7.7619867 -5.225218 2.356434 17.238276 11.897818 -7.822153 9.615274 5.3699236 8.089148 5.911785 -8.504562 2.1072922 -7.977865 -2.9984152 -2.3417203 -7.900977 -7.03552 12.838223 -2.702158 -6.1151633 4.3685293 3.9344664 0.1862635 -0.4441046 0.5450251 0.9548427 -5.642406 5.805543 -0.5479546 -6.0956354 -19.275465 24.19422 9.051911 13.048605 -6.405494 -10.206229 -2.528784 2.813475 5.240848 -3.3995166 1.3497891 -4.369286 20.478693 -8.493261 -4.0097632 -6.44303 -0.26008493 -0.04543315 2.838618 0.54969466 8.00141 3.4301984 -0.86224985 -1.8185757 4.1325274 -11.97092 -15.612806 -3.707731 11.426695 7.720947 1.7622341 -12.509552 4.2568865 6.074023 -8.499938 2.191309 -2.5295162 -2.2563493 21.563248 -8.971832 -2.1870198 1.3699534 9.289749 10.176569 12.910654 2.2679596 -12.235702 -2.4544084 13.472285 -25.599598 17.160555 10.446598 -14.338719 8.206804 1.4259986 2.7732663 -17.220734 10.932997 27.291471 11.57041 4.3064923 -4.6831374 12.724138 18.909206 -11.047499 -1.3914748 -2.7758493 4.8257155 22.61876 -14.749754 -8.270112 9.418882 -12.528418 3.7392583 14.434397 0.43187016 -21.56392 6.2716312 -3.830582 11.073281 17.991762 5.7734494 14.502216 -13.137379 -16.592299 0.75002503 -8.160186 -4.020185 14.942059 -5.0520425 29.14185 12.343959 -10.47664 -3.4921703 8.992969 10.113335 10.440121 -5.7823787 1.4392961 -1.6115273 12.328932 10.881717 -8.685943 1.5246363 -3.8367114 0.06942221 -16.503834 -4.441813 7.077674 -5.0098896 -5.139849 1.2111722 1.6595598 0.08464119 5.9813633 -0.3036333 3.9140303 3.6307995 -3.269758 2.5010548 6.292132 -4.9525805 1.051124 0.38204926 4.1826468 -5.599408 7.138103 13.225302 5.038256 0.038930513 -4.391798 0.107139304 4.38285 9.252704 -1.7996938 3.4924135 -5.5120964 -6.472703 2.7488265 6.085756 -0.71447575 7.612433 2.9525595 -4.5933976 4.7315774 -11.790739 -6.681129 4.0401893 -8.275882 -9.671752 4.1181397 -1.3266001 5.704348 -3.9368644 4.038221 12.685346 3.9344258 -3.274705 -5.038935 0.90893704 3.2912056 2.430768 -9.44087 -6.389335 -1.6115828 -8.495228 -7.1831255 -0.88222885 7.171176 -1.6550167 4.238886 -4.512974 -5.449422 -1.3571992 0.88040835 6.6019697 4.309161 3.065544 -0.44154578 4.2951508 0.32161534 -15.2031555 -1.065245 -4.3224635 -8.892969 -10.391952 -3.770118 7.056766 -4.918065 -3.6193113 -0.58670753 3.235727 2.8217883 3.9288707 4.3695183 -5.50428 0.8379125 11.477428 22.610987 5.8078346 4.9133 2.8147418 6.8054657 2.44948 -12.276525 -11.586023 -10.066894 10.220497 12.94576 -11.208101 1.113158 -3.4242535 16.36446 3.0377808 2.586181 -2.073727 24.00677 -4.5107145 6.3188443 -14.4767275 -1.8730545 -5.595256 7.977785 12.514016	Dalnigrein beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions. It is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone and a member of 4'-methoxyisoflavones.
56946894	-2.1591372 6.4077516 -4.269105 -5.3879304 4.797703 -5.434273 -9.467994 5.084567 -3.2618208 5.0400662 7.0142856 -7.2667513 1.3224186 5.815485 3.107199 -3.5456212 5.53277 -0.23812877 -14.341858 6.553953 -6.198703 -3.8924603 -5.4933095 -9.080313 -2.3928764 1.1607167 1.3162997 8.892804 -1.3444053 -9.969716 3.4538615 1.2840644 2.0386617 9.2339735 4.732506 4.002009 1.7521231 7.150032 3.7763581 -2.628218 -3.5838847 2.2312267 0.30205444 -3.8201706 -3.4584491 -1.991853 8.014383 -4.4032674 -1.3609103 6.0648804 8.380341 -0.8693511 6.4046025 5.217912 -0.10266432 -0.91882646 1.2535025 -0.6174319 -5.9351153 -5.127794 0.25149626 -0.23589213 4.55896 5.458957 -4.4294777 3.2251456 1.8750585 -0.030738324 -2.0904117 3.8571813 0.3067505 3.0619607 -8.473633 0.4476543 -7.5124106 2.268834 -5.49566 5.357273 10.665088 9.274411 -2.7262497 -4.0064664 -1.3791102 7.75907 0.42765462 -3.2120302 3.4233112 0.005368173 11.680576 -3.4533904 -5.05185 -5.75055 -4.3209686 3.048411 0.41050792 1.7850152 2.5535371 -2.0778165 -2.9268181 3.9436219 1.3083386 -4.0848627 -6.1727495 -0.026977405 1.9713279 0.41334355 0.3283378 -4.338021 -1.8991413 9.091836 -9.154614 -1.8645848 -4.857974 -5.2431393 8.276129 -7.357007 3.2322447 7.003083 2.5086803 10.657551 5.7730665 -4.9704595 -6.4097466 -1.1859472 10.626722 -8.858863 15.5971155 7.300469 -1.403004 7.169268 8.33923 0.08813478 -12.92834 8.365233 11.529776 1.5454097 -2.1349356 -6.016351 9.185815 8.978314 -3.3985744 -2.3835683 3.0732403 4.7802033 7.857005 -10.015292 -6.9870276 8.98535 -13.874798 0.99759007 8.230831 -2.94059 -10.08858 4.6218104 -1.0887302 -4.1348844 6.1104774 2.1754858 4.690968 -7.8776875 -3.6695833 -2.9682722 -11.576374 -2.5946746 4.50206 -8.685014 13.767066 6.4428954 -3.1057866 -2.8169634 -1.083106 -3.3537765 11.023379 -3.5264683 4.9225154 -6.5645323 5.9480553 1.9653535 -8.658308 -0.66268593 6.742457 -0.04291535 -1.0430739 -0.28063995 7.7433357 0.6380376 -5.3326416 3.6114137 -1.5880394 0.284884 14.578305 -1.6913836 -1.6478776 -2.6194441 -3.3277912 -2.878107 -0.8273959 -1.187546 3.426311 -1.3469806 5.754841 -8.953562 3.0664907 2.5640707 -1.0977578 4.065354 0.34579623 -0.024159074 5.8886065 4.4765105 -2.5315216 11.737494 4.722738 5.036713 7.698062 6.7626543 -2.7934377 5.3979416 -2.3474135 0.72523576 4.872666 -10.36756 -9.525842 -2.0698264 -6.071299 0.7990674 5.9264235 -6.2328243 1.9591292 -0.8777075 -4.8834004 9.561481 -1.2690845 -4.809004 -0.95556605 6.6254416 -1.1866002 1.7771232 2.6543431 -0.24384189 3.1087592 -6.102939 -3.3337142 -0.9940499 -0.9906805 -0.9358778 6.655646 0.44699612 -5.720103 3.319369 4.6365647 4.9963875 11.361144 2.665111 -7.6432724 1.0473559 6.439761 -9.240419 2.9182653 -6.888469 -1.5241741 -2.8010015 -5.3021393 3.2134955 -5.39799 0.20197733 0.9512745 4.4582047 5.149476 3.702475 1.1590112 -0.25044066 4.3964963 10.430615 15.840571 -7.877882 1.4518157 4.6362634 1.3458694 -0.009781584 -9.950125 -9.375799 -4.3318596 5.7295265 6.012785 -4.101977 2.8117428 -3.5200887 4.1558948 -3.12253 6.243938 -0.9290309 10.514538 -4.311461 1.6652374 -11.90697 0.9677596 6.22913 2.7461772 4.2690916	N-(2-[(2-aminoethyl)(methyl)amino]-5-{[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino}phenyl)acetamide is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3, 5, and 7 by cyano, {3-acetamido-4-[(2-aminoethyl)(methyl)amino]phenyl}nitrilo and cyclopropylnitrilo groups, respectively. It is a DYRK2 and CSNK2A2 kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor, an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyrimidine, a member of cyclopropanes, a nitrile, a substituted aniline, a secondary amino compound, a member of acetamides and a tertiary amino compound.
15607556	0.63628423 2.9846356 -0.24749935 0.4927284 -0.53578544 -5.8404922 0.844002 3.1150765 1.582666 2.9845064 5.0287056 -2.9755218 -2.215632 1.7297475 2.055876 -3.027152 -0.7887567 -0.8843569 -6.18842 3.8166168 -5.6938515 -3.7460732 -3.1754525 -0.7294724 -2.3337402 -0.25394312 -0.70025206 1.153629 -3.3303165 -1.4103715 -2.8793654 -0.6053064 0.9280916 3.1849957 2.4656308 2.493073 -0.49773294 2.3625388 -0.7943294 -0.16487932 -2.5417726 0.03058353 0.10626046 0.5615859 -3.0738945 2.6084225 4.207242 -2.1201 -3.1273103 0.437776 3.7927961 0.16854645 3.9154088 2.741488 2.0274155 1.8617264 -2.2892225 0.063431315 -2.9557955 -2.0069983 3.2054105 -1.4285169 0.91360617 0.5588403 -2.380277 1.2693177 1.4526399 1.4132859 0.96987593 0.015695378 1.7020804 0.023697495 -3.2962728 -0.124711275 -0.8341991 -2.3397784 -3.8246584 2.0838103 2.8032317 2.8060775 1.4488983 -3.177575 -2.3528657 0.17001083 -0.99661934 -1.2152324 0.32400727 2.7555192 2.768756 0.7816035 -0.39781716 -0.7264188 -1.5597923 0.33787024 -1.5307777 1.342506 6.758103 -1.823919 0.23674272 1.1966184 0.0002892986 1.6340104 -4.26769 0.3202446 -0.79307985 -1.57746 -1.141683 -0.60391074 2.8661094 1.6418383 -6.760561 -0.40114337 1.404373 -0.56367016 2.7451007 1.5664842 -0.29819947 -1.6988889 -0.035734065 3.684081 4.665266 -0.7472092 -6.678676 -2.4454315 1.176562 -1.2607095 4.366733 1.2737257 0.05300975 2.797638 1.7149603 -0.08479366 -1.7186786 2.2159944 3.0379424 -0.20178208 6.3754597 -1.899474 3.5589905 1.9073362 -1.347116 0.42327085 -0.26004416 0.8861103 6.388833 -2.0721045 -2.2712512 5.0640507 -0.36838517 0.24019817 4.170032 -1.773871 -2.6391292 -2.714939 -0.09998204 2.1685746 3.8350973 1.1173257 2.0562012 0.27476084 -0.52083874 1.2904313 -4.79453 1.976053 1.4299196 -3.5322962 4.763774 0.3747313 -4.1131606 -0.81344706 3.6367564 2.924532 2.8387675 -0.64927816 -0.37062198 0.2796499 5.7462263 4.1180906 2.7974963 -0.02565306 -1.4316177 2.6538491 -2.815779 -1.0455259 0.70486915 0.87079465 0.41715205 0.66607785 1.892476 -0.12857294 3.1794083 5.8051324 2.797938 1.0290589 -2.6138322 0.110449746 4.1981225 -0.16744561 -2.713429 -0.96323663 -4.0280833 -5.000925 5.7282314 5.0140924 1.5323856 2.0847712 -0.23819888 1.0573199 3.4817424 5.0978436 -1.7372491 1.0347703 -1.3788078 0.99105585 1.1252469 -0.96172684 -0.35395563 0.6095086 1.380769 -0.22526656 -2.5888062 -1.8923522 -2.2805138 2.676542 -1.0500395 -4.6542974 0.24428914 1.0091984 0.70791835 -0.5163194 0.61361086 4.66362 -0.3770122 2.721423 -0.6557726 -1.0910001 2.5409281 -1.1877636 -1.5041536 -1.4638845 1.139627 -1.6997204 -1.6862859 -0.055341005 1.5446997 0.47665548 2.0166898 -0.38592374 -0.2750673 -0.87871087 0.52747726 1.8008093 1.3899686 0.88141626 -1.2533661 0.5423111 -0.048310086 -3.2404754 0.40128362 0.2229397 0.9965556 -1.0351908 1.4215343 0.94972956 0.7714431 -2.7012558 1.2421685 0.51153225 1.1465623 0.8625654 1.225522 1.0131705 2.3530943 1.4481391 4.5150566 1.5787628 1.9812375 -3.4244647 1.2974875 -0.6897187 0.41080594 -2.7248893 -3.349441 1.4485528 5.6907434 -4.9139905 2.3649316 -1.0128146 2.5798059 1.3770752 5.0597 -3.100993 2.7795088 -2.4791682 -0.06689762 -2.0065808 -2.3957632 2.0708146 4.6565046 1.3167144	Ammonium phosphate sulfate is an inorganic sulfate salt obtained by reaction of sulfuric acid with one equivalent of ammonium phosphate. It has a role as a fertilizer. It is an inorganic phosphate, an ammonium salt and an inorganic sulfate salt.
46931114	1.0707066 1.4184582 2.8879359 -4.7276797 -2.424175 -5.3618593 -0.90046006 2.7704394 -2.4224677 2.3830063 4.7931204 -4.838762 0.6678585 -2.1296387 -1.8797252 -2.585935 -4.569054 0.6016431 -2.2915738 0.5897286 -7.1245317 -4.547843 -5.051949 -5.7695384 -1.825173 3.8126013 1.7420746 2.8883274 -1.7357516 -3.5057387 -0.67699814 -6.207003 -0.58949584 2.2900364 3.3655555 1.6546942 -0.40503 2.9865878 -0.37554276 6.36776 -3.0740895 -5.5670786 -0.51154166 -0.11886261 -2.5374062 1.4651988 1.1367269 0.7090721 -2.8958678 3.1036239 6.3969336 -0.032909036 2.7433753 2.8195138 3.5169606 -1.0986611 2.6837707 -0.11697133 -2.0659256 0.49926877 -0.2615884 -2.4181652 1.2005148 2.7795892 -0.5216718 2.5993779 1.8314466 -1.2399576 1.69691 -0.24344125 1.2064662 2.542202 -3.7016733 -1.2006564 -3.9881213 -0.83799154 -2.1760182 -0.4426714 -0.18726814 4.005504 -3.021987 -2.5300906 -0.79798245 1.6547043 1.2625479 -4.0651255 0.6817255 3.7975986 1.4851177 3.5502052 -0.6022902 0.9139125 -0.84961694 0.09049511 -2.8055642 2.9721425 0.49683988 -0.16397485 -2.088814 0.29475188 2.7625318 0.20318456 -3.5853229 -2.5892909 -2.5865793 -1.1738188 -0.6048002 -1.1662298 0.1723689 1.998936 -1.4425229 -2.8856218 -2.7871146 1.7273432 3.7072916 -0.7124301 2.133501 -0.37811518 3.3769453 2.3166173 4.999658 -0.72633344 -3.3462987 -0.9207367 0.014221192 -4.464251 4.9758024 5.8081427 0.40117943 -0.6307236 5.7301354 -1.0141222 -3.6884751 1.716059 1.8894897 0.94060326 1.3743525 -0.956609 7.234887 -2.2646558 -1.9892615 -0.3411742 1.535402 4.6773605 4.390407 -5.5198455 1.0189959 2.851252 -0.9720946 1.3843552 -0.7946032 1.1579593 -5.782567 -1.3337493 1.919032 -0.019846745 4.8786464 1.745762 2.174077 1.2461817 -4.1139164 2.4392824 -0.2890476 -5.4734125 1.5559665 -4.747733 3.0016482 2.3093636 -3.8337283 2.4018307 -0.20542672 3.7685099 -0.46785197 -0.56950736 0.42583704 -2.183293 4.441645 3.4067109 -3.480793 -8.853193 4.7733316 0.9189062 -2.6239905 0.63405764 1.5536149 -0.97637963 -2.7454011 1.8511363 2.8709388 4.426625 3.5515962 7.6806746 -0.71049356 -0.78753746 -4.4711056 0.8601568 0.47460744 1.6935134 1.5159265 -0.51880497 -4.511455 -0.27566016 2.663754 3.9251015 -1.4824951 -2.013597 2.1012259 1.5784662 2.376367 3.0911312 -1.9238029 -1.0722988 -0.4865579 -1.2038854 1.1812934 -0.30745962 -4.0423446 -0.96389884 2.4653406 0.2998898 1.3266689 1.5116804 -2.8534703 1.6632656 -6.9827576 -0.91083765 -0.55779344 -0.08565837 -3.7649279 3.7866333 -1.3070487 3.3275523 -2.862979 -1.413253 4.5113664 -1.9298791 3.859184 -1.0436714 0.69484067 2.2973561 2.6080189 0.8041197 -0.5796486 -1.4808733 2.4783127 -2.0748966 -1.5215284 2.46362 -3.8497252 2.328165 3.6243148 2.6495743 0.83498996 3.8004715 -1.9548426 -0.9365842 2.7527506 -5.4948297 2.0904806 -0.00949268 2.2739036 -1.4247152 1.075177 -1.5345414 0.8100351 2.5604932 1.5798808 0.28564718 5.791844 -0.77686113 -0.7208329 -0.5574912 2.2223873 4.4247246 5.183041 -1.3999186 2.9189277 -0.011127844 -2.587686 -2.0415716 -2.571982 -1.7067721 -4.916047 -0.87753606 6.3599463 -0.40944546 -0.46765777 0.545853 2.7662458 0.52971166 8.168891 2.0392601 2.9531696 -5.0828485 -1.2464677 -4.124933 -1.7203097 -0.16484772 4.877167 0.92419934	N(5)-(L-1-carboxyethyl)-L-ornithine dizwitterion is dizwitterionic form of N(5)-(L-1-carboxyethyl)-L-ornithine having anionic carboxy groups and cationic amino groups; major species at pH 7.3. It is a tautomer of a N(5)-(L-1-carboxyethyl)-L-ornithine.
11988260	-2.9384794 7.791763 -0.7437937 -2.1184905 -0.035479072 -13.762042 -3.9329321 1.791464 4.146834 1.7678802 4.3151608 -7.702951 -3.4399881 10.624801 5.5129185 -2.5518432 5.471957 -0.4169526 -18.125671 7.117435 -4.288398 -8.765551 -3.0243049 -6.6322155 -2.3164861 -0.4147675 -0.685912 8.500302 -0.7994763 -5.7556925 -0.44467813 -0.05528453 4.1438117 5.3529835 7.7119055 4.149788 -1.596984 4.4034 1.7667673 -1.1769001 -5.0176473 2.2118163 -0.1689808 -5.6288543 -0.7990345 -2.666662 6.1213145 -0.7937685 0.1926567 10.565765 8.377008 -0.82030416 5.7838492 4.0479097 2.7452388 0.9634819 -5.8092246 -1.6511799 -4.2361355 -1.0223 -1.3854986 -2.0699813 -2.7482364 2.1692915 -4.6392436 0.99601376 1.5607871 4.485658 -4.095647 2.3053348 2.1801012 2.7428546 -3.16546 1.9042501 -0.6971725 -6.11656 -11.430816 12.423377 6.9457393 9.179527 -2.0723414 -6.953396 -0.9634934 1.7720227 0.339659 -1.0877769 4.2696953 -2.9652956 9.598294 -4.967411 -1.2894043 -6.196819 -1.8210684 1.430402 0.7390114 -0.5451064 4.3714576 1.64398 -4.557332 -1.0022699 0.8115924 -5.21617 -11.507157 -2.1931663 9.858633 2.3954945 -0.4609105 -2.2754462 2.0311742 0.8427762 -5.521788 -1.4487641 -0.48422423 -2.6689396 12.189837 -6.34935 -0.046442345 0.9456217 6.2099094 8.13999 7.027414 0.5550564 -10.539265 -2.8340445 9.7086735 -12.357018 10.618832 6.7545204 -6.5457087 4.267028 3.32019 2.2302575 -10.950427 5.730418 16.713474 6.6156583 1.2438263 -5.6428103 6.638603 12.334332 -6.5706925 -1.0103515 -0.5185358 5.2994947 16.616095 -6.750838 -6.2752423 6.201857 -10.153374 2.2344658 13.489837 -3.1442 -16.687101 4.0852337 -1.7120428 3.0673742 11.513712 3.6599438 5.5968065 -8.858984 -7.191361 1.6722662 -6.929049 -1.6267446 7.941746 -3.8385262 20.459951 5.9251 -5.390516 -4.4175315 2.2011058 3.3336942 8.224585 -3.7392304 0.54442096 -1.8114246 8.424325 4.1297526 -4.50156 2.7970574 0.47808015 -0.70178103 -10.164484 -3.2159917 2.753111 -2.980171 -4.660208 1.0829788 -0.51642454 -1.4912108 6.167982 1.6396492 1.9801166 1.4245975 -6.6550713 0.86830455 4.3290954 -1.6603031 -0.32216635 0.39697582 2.0934155 -9.533615 4.1116886 7.97357 3.7632124 1.6031458 -2.1586869 -3.3466535 5.225667 3.949921 0.7343816 7.499454 -2.0648513 0.78164864 1.8381298 3.5311213 -1.6189435 3.6975563 2.0402124 -5.835811 0.84700686 -8.489079 -3.547236 2.1407688 -6.7535257 -4.8189297 3.0066297 -2.267584 4.585375 -3.5375757 3.3146348 8.631687 4.438198 -1.1324403 -3.9184878 -0.5908993 2.4453979 -0.29458135 -3.3594463 -4.571524 -3.2641106 -8.546149 -6.1756425 -0.16503611 4.0766487 -2.8728056 4.3463964 -3.6859884 -3.6799192 0.2948192 3.5587025 6.6235895 0.83932704 0.495705 1.0502069 2.8475692 2.988997 -10.200157 -1.3841625 -3.9044335 -3.7816834 -7.3782654 -4.3104877 3.4143724 -3.7967887 -2.5668433 3.6376522 3.2842107 3.6187134 2.8994794 3.0559177 -0.5593252 0.72062397 9.354661 14.830334 4.8107452 3.7797568 0.67140675 3.7812216 0.26272357 -7.7187467 -9.056486 -4.4381948 6.2580433 8.542363 -7.59684 0.2147359 -2.6883574 11.202473 2.583172 0.8714467 -0.42279884 13.329186 -2.4655385 4.028271 -9.785865 2.7721577 -1.7350779 4.6387033 7.2032814	1-hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone is a monosaccharide derivative that is alizarin substituted by a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It is a beta-D-glucoside, a monosaccharide derivative and a monohydroxyanthraquinone. It derives from an alizarin.
448837	-4.3507037 5.5918145 -1.874517 1.9117119 1.1928796 -24.722216 -0.27456746 2.598324 10.555936 5.9004655 4.05144 -7.4957623 -8.68771 8.307662 10.753972 -6.578646 1.9126832 -7.4336843 -23.81012 14.188116 -12.552328 -14.943627 -7.7548356 -6.7330384 -6.233702 -0.4471011 1.71679 7.341767 -5.6097245 -4.430126 -1.7140821 -1.3256761 1.5253783 13.089475 11.257759 5.364944 -4.9301586 11.652215 -0.41834477 -1.4538085 -8.361833 5.245262 3.1657102 4.324495 -5.3479557 -1.8407311 4.587897 -0.51417136 -4.761897 20.35286 7.7159953 2.5636494 13.646919 6.3906503 9.4045105 6.013751 -9.898339 8.840201 -4.793226 -4.3034196 8.362987 -7.6310134 -1.1633489 4.9621744 -11.740164 1.6243669 5.6505356 6.147839 2.0958142 -3.5078664 5.117757 -0.6475532 -6.038473 2.014203 -2.0260317 -10.072439 -17.755857 14.738591 7.2065973 10.335831 -3.1579802 -8.394411 -3.2170901 5.4907036 3.89126 -4.9658604 -1.281305 4.574613 10.503233 -2.0764341 0.035708975 -1.538679 -5.2520423 5.8155713 -1.1756135 -3.1128123 14.448465 -3.6211963 -2.7771463 0.23164865 -0.45457166 -0.21400364 -16.209185 2.4281816 9.136612 2.0032606 -4.953962 -3.0718615 2.4906466 2.1873472 -16.11262 5.6145067 4.3599424 -3.8663309 11.061278 -5.4453835 -0.87977135 6.8368597 6.5173063 14.873236 12.421402 2.1523278 -12.668269 -12.127339 10.840667 -13.908134 18.53551 3.8393016 -9.848992 8.103252 3.81153 2.6198761 -8.7293005 15.828734 17.09359 3.2003672 9.530404 -6.568611 12.393908 13.002968 -9.4428835 -1.8506222 1.7148938 1.7123415 24.225374 -6.202159 -9.584098 13.686233 -7.94222 -0.40869185 11.267561 -4.104768 -1.8950357 -1.4517741 0.8349046 5.84829 17.087534 4.0849743 14.836143 -2.0158272 -13.776636 0.8728717 -10.829758 5.251347 5.2663884 -4.6271753 23.511702 4.4249444 -14.694352 -4.2536426 11.894097 9.909191 10.770163 -0.8188983 -2.92101 3.6096425 15.572841 15.59742 -2.3073704 -1.7969892 -7.003433 9.32017 -11.086365 0.58656937 3.4212487 2.0267532 0.8525275 -4.2082567 6.2841225 0.62497854 8.42279 7.7088532 7.4543657 9.532332 -0.2689935 0.18457614 8.825277 1.2155862 0.03361079 -0.06793648 -4.7834253 -11.088633 10.404846 15.545023 5.309552 3.5773907 -0.34249997 1.0668873 3.3944688 12.0464 -2.7101407 -1.118671 -7.1723695 -2.3361754 0.103960976 6.3480225 -2.0265617 -4.5613136 0.59564376 -8.0940275 -7.07262 -2.0024185 -7.691576 10.008727 -3.3847394 -13.081305 -7.146608 8.740704 5.630281 5.4284606 1.5927151 10.395824 3.17528 3.0357184 -1.8692642 0.5112211 11.487361 0.20893842 -15.946232 -6.9362726 -3.3875456 -3.9965549 -3.1426744 0.98996544 3.2185292 0.99972373 8.296532 -9.21106 -6.041711 -5.1285477 2.624281 6.7681613 -3.2179935 5.6613646 -0.78347576 5.06695 2.6759257 -14.141412 -2.9362264 3.250042 -4.1273704 -6.1948466 4.447984 0.19358176 -1.733782 -9.311997 5.1336 6.3520036 5.482047 3.1869218 2.3833199 -1.8662233 -0.14448118 9.069107 16.319283 7.7029757 -0.047216043 -6.4073663 10.250335 1.7148393 -6.0958858 -2.842891 1.5849874 7.59244 16.595247 -13.660363 0.4940618 -3.5489514 14.894108 4.9417787 11.012381 -11.549865 18.771214 -3.2121613 0.42170116 -13.806857 -2.0259333 -5.356948 12.106086 5.7458954	HP_dp02_0009 is an unsaturated heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid. Sequence: DUA2S-GlcNS6S. It is an unsaturated heparin disaccharide, an oligosaccharide sulfate and a monocarboxylic acid. It is a conjugate acid of a heparin disaccharide I-S(4-).
788	-5.6740155 8.126775 -2.8688786 -8.821137 -5.872053 -11.176294 -0.29330534 13.676258 -0.7107347 0.4804367 -2.685868 -17.999813 8.922511 19.6671 3.0635986 -11.506696 13.719493 4.1664796 -23.946812 8.693742 -11.1454935 -13.591497 -6.980321 -28.2506 -3.2098615 4.728038 6.7371445 18.943636 -13.500397 -11.320094 -10.709318 -4.0398827 14.185347 14.114109 5.7594357 17.159962 0.8723762 16.894192 -1.038556 12.575333 -5.5157113 -6.549823 0.06396367 -12.948592 -17.365042 3.1137404 5.681334 1.9735037 -0.39335734 10.935781 6.950551 1.3575244 10.454385 22.047815 2.9647136 -3.1412897 -2.9548292 -12.473639 -5.1215053 -4.137336 -4.9642873 -10.645045 2.6224556 17.868132 -5.181987 4.4271913 -0.60011846 7.048784 8.279445 1.1270835 10.434585 7.5731936 -13.900288 -6.0733366 -5.429963 -7.8067656 -11.782582 13.63782 13.51835 17.177118 -0.29432723 -16.963282 4.0738816 8.366204 0.6254973 -0.1561167 1.3253865 10.0099945 10.489614 -7.5352445 -6.383001 8.571648 9.126795 0.63797915 -1.3769354 6.710163 0.87265205 -3.6283956 -7.7284365 -1.3123345 5.4723716 -9.504513 -24.4363 -14.684031 -0.668813 2.6129797 5.9941387 -2.072933 1.8861902 6.341625 -2.1705322 -2.4237828 -20.975697 -11.09561 2.461663 -11.94234 13.017556 1.7251425 4.070714 25.00361 12.309869 1.311121 -20.50538 -7.306535 9.739305 -18.315582 18.777657 8.336766 -0.24802405 10.827162 21.968565 -5.2371545 -19.789001 7.8657303 29.371141 2.5151463 0.5254652 -0.36321354 38.27344 17.307528 -13.546237 -1.1594487 1.3313303 18.105537 21.440598 -26.176367 -8.354956 10.325932 -19.779379 10.424188 10.343061 -1.900131 -41.22568 -0.9260351 -6.4633646 -1.489049 27.034292 16.160654 20.852158 -14.49037 -22.93749 11.655843 -8.310557 -17.693762 9.416168 -14.778304 23.82542 12.314759 -4.2436132 6.294409 -1.9152523 5.934675 15.311423 -2.9318562 -1.0244344 -2.615315 21.916344 9.154748 -7.3682256 -5.0633464 17.77974 -12.297091 -14.2128525 -3.7577221 21.673578 -4.953336 -13.512205 8.963485 6.2495875 4.6503124 26.00247 18.991991 0.4770459 -5.5845957 -11.06786 6.970158 7.637267 1.5709884 3.1162474 -8.3686285 -13.177837 -12.917633 8.849309 11.653472 -9.182594 -1.6468599 6.485775 -2.8125193 12.4671545 7.51981 0.60991365 18.839022 11.516806 -9.02952 20.561108 -6.184887 -10.342211 -2.3352764 12.610206 -2.0761824 -2.9797363 -1.3783922 -18.106127 15.594036 -29.9203 -1.801297 6.793365 -2.4747524 -2.9193726 -8.986035 1.2342452 4.9870696 -5.0168533 -11.042075 -0.110674374 -0.35843816 16.041122 -1.7291108 -1.8901794 3.184163 7.825546 -10.612396 -12.332508 -2.3907192 6.2754273 -11.321085 7.7071357 2.5623672 -4.374356 4.062261 19.965311 5.618164 -7.31671 4.891574 -7.877074 -4.549586 21.138187 -20.972075 -2.9084537 -16.706606 3.6998804 -22.851519 -8.08699 6.32821 -14.716429 8.855148 8.13713 -3.9573016 7.44793 -2.6723661 -4.192422 5.1435266 15.270978 21.841358 13.215567 2.233471 -3.4031243 5.5721593 -6.8728228 -8.50498 -20.018894 -5.097103 -7.3545985 -2.386195 13.337012 -11.184478 6.0441055 1.7582326 21.882408 -6.626403 17.377575 -1.6815026 17.858126 -6.991939 0.86167914 -9.105158 6.3553786 -1.2854632 16.67066 11.867951	Preuroporphyrinogen is a member of bilanes. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a preuroporphyrinogen(8-).
72715821	8.297493 14.560999 5.516978 -13.058381 0.74455154 -12.031876 -9.25493 9.357194 -12.716629 10.741091 19.971014 -13.424811 5.4262805 -3.0294163 -1.0002477 -8.841479 3.1527233 12.935746 -20.655329 1.175846 -8.140511 -5.084924 0.378621 -21.35745 -9.132773 12.069005 1.136208 19.345572 -12.239588 -11.998176 0.38279116 -10.948361 -5.651279 9.746726 20.431412 12.773254 -5.0901203 24.40504 -2.4694228 12.24707 -2.9416904 -17.29388 -3.6181564 -7.2544494 -19.301813 3.208254 -1.4829861 5.3324327 -4.7704587 9.397816 18.794653 8.619337 13.967156 11.691818 9.925635 -14.224825 0.51881385 -2.3044348 -2.0811925 -7.591873 -1.156616 -20.868105 0.46025634 25.115242 10.073488 2.9873536 2.1799984 -2.894135 11.381578 -10.279325 2.8798392 -2.3606822 -11.105521 8.769855 -4.199321 3.911527 -6.9624915 14.569044 6.0244856 4.7521305 -10.920887 -2.6360967 1.8184884 15.482871 3.8411741 -0.56899375 5.6746798 6.08345 23.90603 -14.722993 4.7183566 9.693885 14.077876 -4.6355286 -3.3010423 -1.5318321 5.974086 -0.7863825 10.4712105 11.563968 11.558922 7.415406 -10.798874 -2.3525872 -19.925928 8.980748 2.497319 -0.4633667 8.980268 18.34205 -10.170447 5.6743307 -18.877878 -5.126576 2.5869856 4.0018177 -9.855957 8.71563 14.04757 16.717958 27.357725 3.3567657 -7.6669908 -0.44615617 13.679176 -34.573204 18.305317 25.86884 -0.813758 18.708534 21.951727 -14.012497 -9.560679 9.021647 17.231342 -5.5207734 10.161299 3.8623137 25.642199 4.927933 -9.667475 0.7028511 1.2869595 9.266973 21.644596 -31.404829 -7.3602076 23.464159 -16.665222 1.2852107 4.470062 0.08905208 -17.697584 2.888972 -7.7154517 7.0239997 8.309205 21.438074 30.566734 -4.405459 -21.981073 8.237737 -9.552676 -13.519267 17.1189 0.34721136 10.396513 19.391891 -12.196445 13.985901 8.046412 17.520348 -2.0952935 3.7218788 -3.7870476 0.023716584 27.445713 8.749271 -17.019451 -19.425741 1.2919499 4.8231053 -9.67306 1.0587281 13.480821 6.799688 -4.5288153 0.038870797 10.512312 15.622864 3.5488963 26.609488 -1.1232778 -1.8306364 0.073865905 4.7937155 8.360696 11.595156 8.159486 4.391399 -11.825314 -0.50376755 7.5877714 6.2297316 6.524598 -11.015256 2.1299763 -2.3172295 3.9861143 1.968514 -9.972671 0.017122328 11.681762 -18.47856 1.8175917 -4.192071 -5.7832537 -7.4390016 19.327522 -6.319423 -8.66261 14.753148 -12.857408 9.711788 -35.22304 5.748919 -12.43384 -1.1938676 -12.231894 11.650508 5.654393 6.253654 -7.5437255 -11.556388 4.374873 1.2597449 25.046146 -3.8896394 -12.10969 -4.3688984 -1.8128473 -3.6222663 5.906209 -6.5961285 5.479546 7.6381025 1.0089462 -1.3161386 -6.258072 19.687693 14.430419 -0.61068285 -2.2238326 1.4313 6.108865 -7.2134404 14.795864 -13.072586 -14.606153 -9.349432 7.327689 -10.238159 -2.2451296 -9.539055 11.246829 0.17002201 4.425895 -10.7690525 16.104366 -7.165753 -10.153991 -4.76631 4.1869407 3.463862 1.9746717 26.167673 -5.141236 -7.9013796 15.680321 -7.318319 -9.36786 2.1670551 -9.501128 -1.384599 16.940092 11.209636 4.7324524 -9.01796 12.336449 11.97388 15.6469755 5.256629 12.25801 -2.3938088 10.082728 -9.343176 6.767227 1.4378724 5.764494 9.082379	1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate.
5404	1.2144252 10.567897 -4.071565 -7.062811 2.4659963 -8.306965 -17.94294 6.037383 -2.975844 1.9725049 9.660762 -11.018972 -1.6485995 11.799138 2.0610485 -0.49428117 4.905117 3.2134595 -16.518766 7.191219 -10.005747 -0.682443 -10.343362 -10.863722 -3.7134624 0.08096254 -4.023654 15.619459 -3.5491812 -7.9688187 3.4205332 -2.9575634 5.1020184 8.072584 3.967579 3.1408253 6.094329 4.0405974 -1.0984215 -6.0816307 -9.041947 0.5255842 5.991263 -5.098709 -4.741589 -4.939701 10.208912 -8.8552885 -1.1928778 2.4159157 8.739894 -0.8225024 8.65726 1.7398112 -2.5835223 3.1114943 -5.836135 -3.0742788 -8.65322 -2.6501703 3.270334 -4.612281 -0.71908545 11.754377 -1.8897283 0.18411739 1.0894347 0.47201008 0.100662105 4.173896 -2.4639401 2.5757234 -2.0431104 -0.2621395 -1.2288117 0.7346781 -1.4789822 12.820951 11.522179 11.881513 1.2315223 -4.151655 3.9438393 4.039198 -1.3024563 -6.715132 5.6099143 0.40203032 17.78628 -7.542282 -3.7677217 -10.161518 -1.4848132 -0.92443997 -3.3682961 7.5424066 -5.7022734 1.489053 -9.463523 1.8549123 -0.7713542 -5.494698 -9.708087 -2.3989727 5.4397182 3.934009 0.97038734 -4.854814 -2.1788502 9.259143 -2.0757523 -7.1792507 -4.072724 -4.7877903 14.988681 -6.2049475 1.3588799 4.404194 5.652041 8.31001 3.0220544 -4.6451054 -10.373752 2.6211262 10.64354 -11.825844 13.402574 11.485069 2.8847027 4.7723866 4.4797287 -0.8618802 -16.851341 10.4478855 14.548369 5.88239 0.33404285 -1.896666 6.4158797 5.686135 1.0352151 -0.32106164 4.8191643 3.417881 9.521215 -12.280975 -7.051584 11.2546215 -11.411041 1.0320512 9.539801 -4.5192056 -11.6730175 0.9694395 -0.68847656 -0.5135667 7.021488 3.815405 4.7735224 -7.3930798 -1.9592474 -4.5122404 -13.9175005 -6.4320326 1.1671408 -9.495453 23.601168 7.163703 -6.2979527 -4.359012 -2.1945448 -2.7899668 11.590913 -5.9536533 3.7619822 -5.599479 2.0865562 -2.5413322 -8.559749 1.8239399 6.044646 1.4121597 -7.0606985 -2.0697515 11.261239 1.7996088 -5.9149723 5.2806106 -3.9013371 1.1345251 17.451708 -3.0832567 -0.80220366 -3.022703 -4.2567306 -3.6184237 0.285935 -5.1532917 0.8276045 -0.41080385 8.359407 -8.497982 2.6167307 4.5019045 2.9203415 5.332885 2.63657 -5.583235 7.148669 4.692972 -0.03306155 5.0020432 3.8297815 4.124341 6.24698 3.6985505 0.92090726 0.5308164 -4.727033 -0.23397206 10.737939 -20.227379 -11.500526 -7.196761 -9.717759 -1.9286399 3.3387158 -8.853758 3.5555756 -2.3504825 1.0071554 8.851449 5.5984354 -1.1240838 0.1329099 2.1683614 1.2805239 4.25639 -2.39514 -1.0109249 0.24645028 -10.331851 -8.510943 2.944925 -2.933188 -2.9039521 6.408312 1.4115212 -10.134777 -0.74876994 8.949156 8.65164 11.328975 -1.6539102 -8.71349 1.9620311 4.545199 -7.5620646 -2.4012997 -9.737323 -4.311674 0.4465555 -6.1301603 8.097131 -8.345892 -4.8403244 -5.6984344 -0.36494467 3.1351228 6.774001 3.096573 -4.3272 -0.4174565 8.386635 22.359692 -8.954381 1.7981744 5.017897 -8.800245 0.543079 -11.3931265 -9.754206 -7.61768 10.0453825 4.1244 -4.07671 -0.60822254 -5.2597666 4.6752744 -2.6660821 4.323322 1.3349614 14.276489 -9.207964 4.4738984 -9.425397 0.5829905 2.0239806 -0.32125157 4.7100253	1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine is a dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by 2,4-dichlorophenyl, 1H-1,2,4-triazol-1-ylmethyl, and [4-(4-isopropylpiperazin-1-yl)phenoxy]methyl groups, respectively. It is a N-alkylpiperazine, a N-arylpiperazine, an aromatic ether, a dioxolane, a member of triazoles, a cyclic ketal and a dichlorobenzene.
2761171	-0.05845959 3.5996776 -1.3246909 -1.7718579 1.2451417 -2.3259802 -2.9787376 2.6521497 -2.4731507 3.0580876 3.683136 -4.7519307 1.8324261 1.6467327 1.7235138 -2.2891345 0.4580086 -0.053018153 -4.7923613 2.951036 -2.8878753 -0.55157226 -1.8766644 -2.9620109 -0.5091282 1.0777463 -0.7751321 2.6155882 -1.4742085 -4.013477 -0.029015109 -0.2713492 0.22323486 2.910121 1.065192 1.181089 1.2142988 2.2067611 1.5653268 -0.034221753 -1.8226678 0.6026906 -0.7627772 -1.8755513 -2.3417344 -1.172353 2.7778478 -1.9111043 -1.1722168 1.8987267 3.4112592 -0.68533605 1.8900307 2.226842 0.39964154 -1.225735 -1.1360784 -3.3655381 -2.7034717 -0.67342895 -0.018548142 -1.3865795 1.2190307 1.9933579 -0.8199309 1.0625993 -0.72421026 -0.08915935 -1.0674751 1.6519912 -0.31634563 0.11951786 -3.675203 -0.5059084 -1.6302488 0.64089406 -2.4774632 1.3597038 2.7598462 3.7802963 1.108442 -0.77808857 0.5251062 1.942295 -0.8129897 0.22842354 1.7695321 -1.0088685 2.658262 -0.9885809 -1.7267925 -1.0555501 -0.47905973 0.20164019 0.18403518 0.22685911 0.66143906 -0.6287012 -0.9980334 -0.31181058 -0.7114234 -1.0395536 -2.2366087 0.06608585 1.0187147 0.018302873 2.1218793 -2.001157 -0.7138759 3.3853207 -1.3592384 -1.2456881 -3.1735961 -1.4133168 2.02323 -0.80848354 3.3768256 1.9519285 0.5655526 3.1398618 1.9103637 -1.6358213 -2.4031878 0.08229027 3.5856915 -3.1682603 4.7108154 2.2364616 1.7127422 2.411948 4.9796934 -0.68986475 -4.259553 2.6560302 3.1308327 0.37683746 -0.9898539 -1.6582323 2.7245874 3.1833196 -1.0588384 0.22496223 0.05132595 1.1305414 3.1168041 -3.205459 -1.3172566 1.8448175 -4.4020176 1.8494099 3.3501296 -0.9204198 -5.268612 0.37854606 -0.81725264 -1.1914603 2.1309478 1.0671535 1.9056337 -3.9051273 -1.011538 -1.3822525 -3.076924 -0.6943929 3.1035833 -2.5826192 5.0733314 2.5590825 -1.9258869 -0.7967229 -0.49152693 -1.1902537 3.0414336 0.3681497 1.3015828 -1.6398693 1.8297262 0.5934802 -1.671453 -1.0147218 2.8964949 -0.010157708 -0.77073336 -0.9396657 2.7536058 -0.30725116 -3.3849783 1.6278672 -0.4567241 0.12940687 5.125181 0.14062423 -2.0437756 -0.5759788 -2.0774946 -0.9829497 0.7520492 0.20870717 0.78092337 -0.34033445 1.1904635 -4.534376 0.9511395 1.9114643 -0.5208058 0.7463122 0.8302237 -0.44679052 2.9230876 2.6718438 -0.91337323 4.3563533 3.5539277 1.3093692 2.9457111 2.4952388 -1.6939163 2.4634767 -0.5480902 -0.7696377 1.410815 -5.50034 -3.3500862 -0.4514569 -4.682257 1.212132 2.2430713 -2.7506983 1.0163159 -1.7812312 0.36731455 3.8080044 -0.17977001 -2.4131072 -0.103253044 2.3177493 0.35642064 -0.273467 1.5354037 0.21825123 1.7437309 -2.133329 -1.4338056 0.3323539 -1.1699686 -1.8951851 3.28258 -0.016946502 -2.2131634 0.7714894 2.2176418 1.7336348 3.1411746 0.14390919 -1.2455711 1.3243887 1.5364176 -2.5242844 -0.22568467 -3.659564 -0.23292817 -1.1146705 -3.4966052 1.2703189 -1.6056556 0.4250308 -0.36211967 1.338626 2.070686 2.1978219 -0.59821117 -0.6924276 2.2849903 2.8129067 4.0929995 -4.0047164 2.3830853 2.0925035 0.5898247 -0.79814464 -1.3824062 -3.6254144 -1.8061287 1.8316908 2.5347855 -1.7664478 2.2194223 -0.8279632 0.59686345 -1.7956655 1.9052843 0.4663176 1.4378799 -1.8381308 1.1803719 -2.2854114 1.1988779 1.5274659 0.6553712 1.8951455	Ethionamide is a thiocarboxamide that is pyridine-4-carbothioamide substituted by an ethyl group at position 2. A prodrug that undergoes metabolic activation by conversion to the corresponding S-oxide. It has a role as an antitubercular agent, an antilipemic drug, a fatty acid synthesis inhibitor, a leprostatic drug and a prodrug. It is a member of pyridines and a thiocarboxamide.
73086	-0.81866086 2.8153877 0.73000973 -3.875364 0.20175068 -4.3871126 -0.23148985 2.074435 -1.1392428 0.42602155 1.2796766 -2.7605755 -0.70017564 -1.9302003 -1.4148294 -1.0970798 0.46274716 -0.6090494 -4.77743 2.6932044 -2.7722614 -3.9148006 -2.1568573 -3.3435056 -0.8052929 1.1740112 1.6759194 0.8798326 -1.3397088 -3.5698102 0.41770437 -2.368637 0.64039713 3.1980152 2.1027763 2.6476195 -1.5178531 3.3958797 0.7944623 3.7987366 -1.5878841 -0.18096769 -0.5972917 -0.3375276 -4.0959454 0.42756963 -0.44857797 2.3691568 -1.5884559 4.1500278 1.8078402 1.2483481 0.6272081 1.7956563 2.1593351 0.03417869 2.1103802 1.2435254 -0.1369155 -2.1805623 -0.29447067 -1.3994305 4.145531 2.3740914 -3.2346997 2.0947099 2.5750957 1.6111945 -0.113706164 1.0539814 0.5665715 2.7524457 -3.0510628 -0.1207957 -2.0263348 -0.89962447 -2.2784114 0.7632581 0.20236823 2.849637 -4.2423124 -2.5873258 -1.60269 3.0392642 2.8075957 -1.6529274 -0.17527609 2.8393335 3.5893404 0.19825993 -0.4610935 0.053641073 -1.2522311 3.0378647 -0.39499706 0.8442478 0.59784585 -0.54032403 -1.916577 0.8289777 1.6428398 1.0068858 -2.3511932 -1.9624738 -0.12497551 -1.7108105 -1.6425514 0.68175703 -0.15362282 2.4328625 -2.8575435 -1.6092057 -1.9867179 0.23984095 1.4768647 -1.9502572 0.27322644 2.513524 0.7973432 2.8115127 1.2213014 0.33999836 -3.2778344 -0.9309947 1.4573647 -2.558116 4.7006407 4.6552386 -0.9289893 1.6110264 3.548071 1.0667887 -2.4837623 4.017146 3.882587 -0.061473235 -1.3603555 -0.1843355 7.3931117 0.43724614 -0.75546825 -0.7136649 1.1818615 3.0764832 5.281515 -5.155977 -2.1549668 4.2256765 -3.341135 0.97274685 2.0832345 0.11842944 -1.8629081 0.98613 -0.89402264 1.0712209 5.1888328 2.21698 4.2115855 -1.5757813 -4.8668714 -0.42110884 -2.4476933 -2.616192 0.83462316 -3.228729 6.380344 1.7899615 -2.5230422 0.78603137 -0.08186808 2.1165545 2.1885388 -0.13721575 -0.36031577 -1.2658666 6.198249 4.8931537 -4.7337327 -4.9738684 2.083057 -1.8093013 -3.2150536 1.8804919 3.2507892 1.9526353 -0.3027047 0.16871063 1.5406423 1.9529176 4.6844487 3.2254806 1.2755136 -1.6779479 -1.4663081 0.9729717 1.5185816 2.12164 1.0045453 -1.2792457 -2.7020018 -1.723795 1.5251156 3.0842366 -0.50394696 -1.2424889 1.6454716 1.5198503 1.2269118 2.5237405 0.6511102 0.32573372 0.047540564 -0.90335464 1.5372742 1.8739393 -4.107033 -0.956404 2.4017792 0.07066251 -0.030967027 2.0471325 -2.2736087 2.9267652 -4.5508075 -0.4132046 -1.8873584 2.0398932 -2.6480858 1.5347204 0.20289075 1.1147882 -3.9397156 -1.0541801 0.50426114 1.6079624 2.6649902 0.67929476 -2.0120966 0.240367 1.3805728 0.20335804 -0.42113942 -0.021587752 2.151658 -2.2516134 -0.4234415 -0.6467337 -1.6982707 1.1003708 3.9937608 1.6336755 -0.94155693 1.0940596 -0.5411627 -1.2520162 3.3529983 -2.924951 0.97183734 -0.6351484 0.07498453 -3.4931889 0.10368382 0.018670734 1.3251185 -0.57486624 2.5624778 1.4455385 2.9957182 -2.2991803 -1.2410864 1.6522201 1.5320585 1.8999612 3.8569694 0.948429 -1.4861072 -1.3464253 -1.2025541 0.0026713088 -2.272229 -0.20533422 0.8885888 0.14514923 3.5153258 -1.4963884 0.6592471 1.0665503 2.1810205 -0.84967065 5.5228553 -2.6259885 3.5022202 -1.5331303 -0.61463267 -4.210292 0.095214784 -0.59387743 2.8622391 1.8857644	Gly-Ser is a dipeptide composed of glycine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a glycine and a L-serine.
71586977	-0.27970666 5.501757 -3.5513184 -3.8877501 -0.10762426 -7.917747 -5.5962768 2.5787032 -2.3767014 3.2953262 7.8107467 -6.683871 2.1327226 10.2796135 5.839039 -1.1974638 5.12374 0.90949404 -12.111437 2.889337 -2.020118 -6.466348 -1.7364312 -7.2758617 -0.21079156 -0.8280884 0.6475121 11.845905 -2.8690834 -2.6886237 0.043449774 -1.0065566 4.3571506 3.7675605 2.2716348 3.494042 1.7805464 2.6185944 -0.95110863 -4.1704836 -0.9230075 3.6495514 1.6095507 -7.3008623 0.2628354 -4.363475 7.6522303 -4.2041273 0.98009866 6.2834015 7.428012 -1.3528168 4.9544578 4.6278267 -0.4350166 1.8321915 -6.6087375 -4.4180894 -3.7908583 -2.20084 -0.5604887 -1.2790816 -3.22956 4.1882887 -2.1761339 -0.6920403 2.3512504 0.6763183 0.4244849 3.5804217 3.7503886 1.7739744 -2.1652937 1.7489512 -1.0886828 -3.3450654 -8.572334 9.54776 7.925106 4.2074823 0.4670556 -3.9177048 -0.31377718 -0.2704143 0.543271 -2.3130162 -0.31242606 -5.2407303 9.766181 -3.6119392 -1.5075188 -6.040932 0.36302537 1.1584893 0.8134172 1.9508692 2.7372653 0.08748367 -3.9153736 -1.0134639 0.50915164 -8.276372 -8.707864 -2.9743748 4.936379 3.409263 -1.7442826 -5.3667927 2.397144 1.2131647 -4.156464 -3.0526402 -4.7227125 -2.0070934 7.1469855 -5.7153206 1.0846565 -0.67412937 2.817276 8.300744 4.513337 0.12806642 -2.2075844 -1.2315993 9.122442 -10.46655 7.315247 7.0660505 -3.4105504 4.190747 3.5779364 0.8575583 -9.619499 1.8369424 11.309685 5.4274154 -1.5728996 -1.2486348 5.406665 9.202388 -3.8912199 -1.718706 -1.591656 6.152009 9.631416 -10.512647 -1.9875697 1.0911291 -9.051941 2.530568 6.530914 -3.2150505 -15.124406 3.84969 -0.668828 0.122138724 6.652422 2.738344 1.9369721 -9.38628 -5.3620496 1.0249803 -2.4146514 -4.9996853 5.772396 -2.589825 10.198213 6.221921 -4.8613343 -5.703757 -0.3185395 3.6749291 5.7847004 -1.7819815 -0.15303393 -3.3273888 4.858309 2.6449084 -4.2679543 3.8050747 3.8494432 -0.7783926 -10.8079405 -3.6589599 4.4970837 -0.8732846 -5.640237 1.6144066 -0.80160517 0.77018213 3.74614 0.534463 2.1425555 -0.30404207 -5.647847 -1.0183117 6.2397795 -1.9804235 -0.97237056 1.0074258 2.329967 -8.809682 2.6224937 4.8650823 0.94908345 0.4325227 -1.562073 -3.9574642 4.7839355 1.6388252 -2.4616678 5.9463873 0.8931219 -3.8934336 4.760678 2.2147756 1.0403615 2.4272883 0.03279844 -2.9635384 4.0939093 -6.6845675 -7.1274414 -0.99725986 -7.274845 -0.581293 4.3620944 -1.7979822 0.89918375 -2.6360044 4.137511 8.336897 3.3936949 -3.594194 -3.13448 -0.22401038 -2.3324008 -0.202971 -1.1904826 -6.0769186 0.335594 -4.8155174 -5.1069894 -1.3378816 0.35963297 -1.3415977 2.615928 0.27659318 -2.799718 1.7498474 1.9135535 7.5471835 2.9317791 1.0038272 -4.0049114 -1.052256 4.2055593 -6.7909994 -0.41164902 -5.1292734 -2.3513014 -6.6785717 -5.8777843 2.2459674 -8.229828 1.4920963 0.2289131 2.0284715 1.4572847 4.013635 2.275541 -3.4855027 1.0160183 9.777755 9.206481 -1.5846335 3.3595912 4.9467793 2.487307 0.27453429 -12.787863 -5.05882 -7.036675 6.526206 5.9652505 -5.8141627 1.7027084 -0.96913755 10.74133 2.741787 1.4834156 1.0940592 9.416654 -0.2516619 1.556768 -7.142712 3.085926 -2.3212457 1.9784423 5.841085	Selinone is a dihydroxyflavanone that is 5,7-dihydroxyflavanone substituted by a prenyloxy group at position 4' (the 2S stereoisomer). Isolated from Selinum vaginatum and Monotes engleri, it exhibits antifungal activity. It has a role as an antifungal agent and a plant metabolite. It is a dihydroxyflavanone, an aromatic ether and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
14682824	-1.1593974 5.895753 3.6875129 0.46778613 0.93235266 -15.63165 1.3207068 -0.6035774 9.769867 2.8135774 -1.1890693 -4.50756 -7.0985003 6.046139 3.5767946 -1.486318 3.8300624 -5.8731456 -18.688925 8.293314 -3.9128006 -11.30714 -8.18602 -4.053367 -7.47331 2.2868626 1.2948934 3.9864442 1.38675 -4.4464507 1.3000153 -0.6268061 2.8790653 6.561659 13.141347 0.07490082 -3.57712 7.136884 1.8706973 -0.061340325 -9.253103 2.457375 -1.2121489 1.377716 -2.2834508 0.6398238 -0.27584115 4.552631 -0.6896469 15.465731 4.950172 -1.9802952 7.0521383 0.0152523 11.074189 0.63596785 -2.9398205 6.5312047 -2.2994797 -1.2194037 3.0202856 -5.798463 0.38416344 4.1649475 -3.9408927 -0.65808725 2.523142 3.4736001 -1.4944353 -6.5372467 1.1541283 3.7094626 -5.8660674 3.7598264 1.1680344 -4.37785 -11.304816 8.883671 -1.7398968 1.2929865 -5.5020967 -5.754895 -3.4743772 1.5955082 3.0904622 -0.8247643 7.5504546 1.9944205 5.1975126 -3.0855477 -0.571134 -1.0688121 -0.053636417 1.6020775 -0.4161209 -3.722245 6.777851 2.6648254 -0.09671653 -2.6315417 6.3700666 -0.22144993 -10.191578 -0.20393461 7.570672 3.4234333 0.44785947 2.3756254 1.8287592 2.4258883 -5.023184 4.490701 3.9659805 -2.3641062 10.944687 -7.186545 -3.606433 3.0540159 8.079243 5.556984 7.4467235 1.879997 -9.456864 -3.051973 3.5705757 -14.394523 10.814915 5.845585 -9.449046 6.096166 -0.46923995 3.1323695 -7.721181 10.571445 16.50948 3.5547285 4.9488583 -1.8958023 10.522424 9.861678 -5.835608 0.6833385 3.4688773 2.595163 16.642847 -4.418091 -6.5372124 11.414303 -9.40674 1.9328929 7.883525 2.574137 -7.2879677 2.4650826 -0.6475514 5.4213676 13.315371 6.9516616 14.02246 -3.5613475 -12.806967 1.3203499 -5.7889547 -0.95111793 4.386534 -1.8026897 21.509272 5.173764 -6.4437494 -0.028382793 6.045833 8.168315 6.102453 -2.4652133 -2.0810277 1.6589465 9.201034 8.243743 -1.7574252 0.09927672 -8.242127 1.5762069 -7.9140935 -0.35787368 1.3101085 -2.9557772 3.40028 -6.92693 1.6722039 -1.5757697 5.320943 4.027891 1.4959962 4.9243765 0.6769729 6.345865 0.92926466 1.1384032 1.423604 1.1683338 0.6912158 -0.8823482 4.036938 9.125875 4.164732 -1.0070779 -2.4321995 -0.04264828 -0.24690866 6.0500636 2.218366 -1.3605573 -6.280802 -2.7987003 -4.357179 6.2058644 -1.6210015 0.6898702 4.092567 -5.80476 -1.8569258 -1.9422694 -0.085596636 7.2279353 -2.6310039 -7.770133 -7.3898606 1.0184418 4.1127105 2.081549 0.91573966 1.6018461 2.7311423 2.2144625 -2.595312 0.3831883 9.119228 -0.084600136 -9.787178 -4.607957 -3.6267405 -2.6074855 -1.6417795 -0.5101658 7.007309 2.0843587 0.8733401 -5.521774 -1.5062253 -1.5706134 2.2941613 2.8033726 -5.0501494 4.418139 5.974556 7.2091007 -0.21895409 -11.339064 -5.930918 2.75986 -6.073222 -4.1901674 2.1726332 0.10149719 1.2777636 -3.3369732 6.0447617 2.7121565 6.072119 -0.4494243 0.39233512 1.2960901 0.3645777 0.023700565 11.384832 11.860168 -0.23107219 -5.1829367 5.2435904 4.723939 1.4091675 -3.0444508 0.9559758 -0.62079185 7.23076 -6.554413 -4.5546103 -3.8879318 9.0273485 3.235818 2.3219564 -4.0859647 13.387605 -0.6111465 3.4827971 -10.152789 -1.2301517 -2.8914964 5.636189 3.3162074	6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranose is an alpha-L-arabinofuranoside resulting from the formal condensation of the 6-hydroxy group of beta-D-glucopyranose with the anomeric hydroxy group of alpha-L-arabinofuranose.
11618	3.8851104 2.0514412 -0.2850189 -0.39530396 -0.616498 2.314155 -3.6834316 0.94724023 -3.1188884 1.7276169 3.11601 -1.4056323 -2.0528393 2.2802615 -1.4269407 0.79483205 3.3542185 0.88543284 1.2861459 1.6089324 -2.012385 1.2907106 -4.181675 -0.16233128 -1.7438349 0.33858818 0.3123377 3.6897504 0.5479021 0.013067305 2.6226199 0.3012606 -0.1806207 2.114067 4.067471 -2.0028327 0.8774218 0.8218664 -0.61537683 -1.8763431 -3.1548522 -0.43733522 4.3002334 0.65911585 -0.04847303 -0.29660434 1.7344595 -2.3680906 -1.8085814 0.17180897 1.9604301 -0.35579407 -0.1548619 -0.71065646 -1.2706358 2.4256372 0.73315054 2.5325904 -1.8447813 0.07441212 2.96064 -2.2638202 -1.2189649 3.051728 1.4748487 0.6076577 -0.10170202 1.4458057 1.7554324 -2.1169724 -1.0482842 -0.50580454 0.9369422 -1.0740145 1.0966852 -0.67796975 0.8274921 6.337953 1.5516434 1.0602763 -3.2719326 -1.7992117 -0.6860627 3.172297 2.2573943 -2.780488 -0.12609787 -2.1291962 6.125896 -2.126761 -0.023040727 -1.4677074 -1.5124329 0.7829586 -2.7171626 2.7306466 -2.334985 -1.4378588 -1.3209844 1.0767845 0.5995414 -3.6033688 -2.5261068 -1.0216964 1.9153498 1.7859471 -1.9093323 -0.8248101 -0.71556926 1.6709613 -1.28314 0.69229305 1.630593 0.78190136 3.5818875 -2.545841 -1.1938235 -0.37474263 2.1249614 2.7637577 -0.7372085 1.4189091 -1.543313 -0.46040246 1.7214472 -2.6422427 2.926399 0.28050303 0.49146193 1.9090488 -0.37789434 1.6083522 -4.588838 3.8075306 3.0215971 0.44918445 2.536367 -0.0708185 0.4966562 1.8930643 1.5263051 0.08594842 1.7168138 2.4612968 -0.50617826 0.40119913 -2.513076 4.7132792 -0.095257 0.46987516 -1.6781702 0.69342816 0.9233628 0.16662313 -0.46561366 -1.0207702 -0.10536489 0.061358407 2.0654225 -0.95647806 -1.0805019 -1.0549473 -3.728519 -1.6331968 -1.9519998 -2.0556877 2.7511005 2.412661 0.29950455 -0.7708566 -2.2018216 -0.45799738 1.228991 -1.4710624 -1.0760186 0.041951552 -2.311251 0.9494281 -2.1525564 0.2861681 0.92524993 0.48151416 -1.6931707 1.8726678 1.7086327 0.5468451 1.791003 -0.9746853 -1.4457588 0.857546 2.5959132 0.96767473 2.4442558 -0.45459986 -1.7788132 0.8253641 0.42599753 -0.7007293 0.5229329 1.7529457 2.1374245 1.1899575 0.6302463 2.8386881 1.5890568 1.8659855 0.9340945 0.55859095 -1.843049 3.5328586 0.7335951 -2.040816 -1.0870671 -0.22695677 2.2994912 -0.7609276 0.40462568 -5.1158495 -2.466875 1.2917234 2.5527449 -1.3851452 -1.152518 -3.2345264 0.8291095 -1.1881016 -0.996102 -1.2144635 -1.1824986 0.77405703 -3.6853173 -2.2242076 1.5504593 1.826271 0.759465 2.3648136 -0.7176163 1.6019276 -0.46821362 -1.3871012 -0.522545 -2.8896155 -3.6483965 1.0731097 -2.4218235 -0.0494155 2.3813252 0.5446545 -3.153741 -0.48619395 2.4155812 0.7304642 3.7369475 0.221843 -0.57224274 1.8871183 1.3515888 -2.4464936 -1.1585797 -3.1754065 -3.0309248 1.5806445 -1.3226435 1.4611065 -2.1253428 -1.8479424 -1.6235919 -1.5491866 2.9936094 3.5859015 -0.41081303 -0.033798426 -0.22327143 0.378677 3.4454422 -2.492552 -2.307585 -1.6266418 -3.2901294 -1.9753367 -3.1462512 -2.0655963 -1.9893167 1.0947781 0.46129256 -2.909991 -1.394662 -3.3380384 0.9465755 1.0010661 0.789313 -0.20993422 1.4360664 0.9562578 0.23837107 -3.3372235 -0.41509283 -0.9735253 -2.7130492 2.558551	Oxepane is a saturated organic heteromonocyclic parent that is cycloheptane in which one of the methylene groups is replaced by oxygen. It is a saturated organic heteromonocyclic parent and a cyclic ether.
10129877	0.28145778 0.34921363 -0.336736 0.24105749 -0.08207425 0.26130348 0.22243401 -0.23687741 0.06961818 0.11611352 0.1337809 -0.31020388 -0.14936084 0.13150603 -0.23521563 -0.33834234 -0.06102047 -0.18149157 -0.008323521 0.19878542 -0.09372886 0.53030306 -0.10423056 0.28839046 -0.05892282 0.070453115 -0.020036727 -0.17383413 0.049248524 -0.0011712158 -0.038388953 -0.06968079 0.04621476 0.055532992 0.08485317 -0.1867243 0.053007536 0.32731476 0.06698812 0.5723226 -0.16913493 -0.25515372 -0.45613772 0.02184702 0.15250303 0.09570585 0.35078406 -0.6463367 -0.2517315 -0.31944293 0.16735047 0.14839357 0.29747814 0.21486712 0.38086212 0.2875233 0.038882904 0.11834619 -0.33984393 -0.08032489 0.535282 -0.18193717 0.0015746686 0.120288566 -0.070029765 0.0788974 0.07379436 0.6244559 -0.29293248 0.09413906 0.06636181 -0.30945754 -0.32391122 -0.14675027 0.29920557 -0.18484345 0.22200006 -0.1413981 0.58247447 0.25855723 -0.007967941 -0.26972952 -0.4581169 0.2214352 -0.23122841 -0.44835576 0.24571505 0.3810616 0.2119655 0.24573666 -0.143266 -0.22789092 -0.27088338 -0.03606017 -0.46509847 0.29623336 0.36071923 -0.07319593 0.14672785 0.05991765 0.4852431 -0.28017798 -0.45513755 0.093674846 -0.10997636 -0.21278445 0.18047 0.4399241 0.15438381 -0.28372338 -0.13456967 0.32581675 0.5426582 0.050921705 0.32444063 0.0753887 -0.13807945 -0.41509506 -0.18588865 -0.15668017 0.2622511 -0.1938275 -0.32290187 0.055475317 -0.26100427 0.13506079 0.10261354 -0.0055082818 -0.16508304 0.11285617 -0.022734994 0.1865544 0.020040529 -0.16740817 0.09319411 -0.12870184 0.5269345 0.064197384 -0.0013156215 -0.15754545 -0.12093735 -0.041682728 -0.038747672 -0.12152825 0.081464745 0.2096438 -0.085191816 0.14539988 0.08572874 0.066383466 0.18398766 -0.20446384 -0.26520464 0.011427391 -0.17274024 0.24542409 0.3659192 0.07248968 -0.24709083 0.38919166 0.098520055 -0.06781402 -0.33376467 0.18735696 0.22561707 -0.31675106 0.3014039 0.08135486 -0.11727637 -0.02160219 -0.034994356 -0.22240685 0.20670512 0.10910765 0.06679691 0.0070530493 0.16812626 0.19166772 0.14717835 -0.14218216 0.026256075 0.07238241 0.07621356 -0.44049403 -0.01728055 0.016068392 -0.23486051 0.17082131 0.6876713 -0.04460966 0.1763712 0.26069015 -0.015706474 0.28885373 -0.24502233 0.15012185 0.33658466 -0.053008936 0.16502646 0.22135335 -0.054750558 -0.2902779 0.12696645 0.32070512 0.09248983 0.036753982 0.19666407 0.19711651 0.25943756 0.5367331 -0.18823414 0.30184597 0.08488867 0.015634745 0.08546927 -0.008705309 -0.16903412 0.190622 0.0646038 -0.02347436 -0.07672754 -0.8006494 0.1577616 0.40232676 -0.14654508 -0.466382 -0.049323548 -0.3080865 0.37213746 -0.098159805 0.5439793 0.42517647 0.17474091 0.46373263 0.14658348 0.24556264 0.01440844 0.1493136 0.06120073 0.14405337 0.25758052 -0.4338811 -0.4979326 0.24781428 -0.035414647 -0.30335495 0.16087532 0.09128078 -0.38396165 -0.29745024 0.07594345 0.11516051 0.19068536 0.6141468 0.032006525 0.14518805 0.030253595 -0.3281768 0.38622928 0.26652387 0.20303512 0.08730369 0.30127195 0.018905325 0.15248433 -0.12640691 0.03927339 -0.11895137 0.20822772 0.12189616 0.3058858 0.23071364 0.29922748 0.099210985 0.49553645 -0.32663488 0.3048039 0.013649926 -0.23502764 0.029278357 -0.12252347 -0.5164167 -0.5741309 0.26567286 0.4223357 -0.61589307 -0.10783133 -0.035539303 -0.2948594 -0.054731447 0.33907172 -0.720741 0.61640614 -0.39761218 -0.0778131 -0.6012622 -0.40623596 0.24865466 0.5628498 -0.31994066	Oxygen-15 atom is the radioactive isotope of oxygen with relative atomic mass 15.003065. The longest-lived oxygen radionuclide with half-life of 122.2 s.
2159	1.3000811 3.7672572 -2.166379 -3.2336857 1.1716806 -4.702829 -6.98166 3.485383 -2.7675323 3.5034032 8.337694 -9.062896 -0.61039317 6.418183 2.7444668 -3.2282283 5.342939 0.09202181 -9.292739 5.973112 -5.745148 -2.3021762 -2.8270211 -7.4957347 -1.1991595 0.2537042 0.9921944 8.313952 -4.890653 -5.110177 1.5336608 -2.1075065 0.45884532 8.593498 2.5572286 4.2745304 0.08602425 5.5974708 0.1681982 0.3500233 -3.7802553 0.63527757 1.5325284 -1.5240259 -2.2870493 -1.2248638 5.8437862 -4.6197033 -0.34905493 5.1440597 5.55399 0.13066009 3.7426686 4.2489767 -1.6275731 1.0865273 -1.844974 -1.7988374 -4.8699636 -3.5728471 1.990106 -3.6013942 -0.43656933 5.034904 -1.7955141 -0.72769594 1.6621113 1.6858194 0.42021683 3.2588215 1.1029524 -2.013354 -3.2998507 0.00046518445 -1.7702159 -2.6215348 -4.4117403 8.52679 8.923275 8.991947 -1.622717 -4.92211 -1.7790282 6.569364 1.9912068 -3.9164088 -2.634119 -0.25729036 11.8362665 -3.8547308 -1.57922 -1.2512372 -1.796612 2.4240532 -0.9234579 3.8649228 2.85639 -2.778186 -2.5775645 2.8777385 -1.6081808 -3.754485 -7.3893166 1.3926659 1.7536159 1.5441854 -0.25914747 -5.824473 -0.4475717 5.753101 -6.6805367 -0.27705848 -2.8447342 -1.2572825 7.324664 -1.9660133 1.801111 3.5142758 1.8181343 8.373806 4.8726926 -1.6141264 -4.781156 -1.8062773 6.9743533 -7.365724 10.716301 4.2868686 -0.1085622 5.8675437 6.9345994 -0.51073676 -9.022966 7.7103434 6.9900556 1.4429705 2.3184755 -1.1091044 6.0937653 7.4413733 -3.4917526 -2.315936 -1.0124489 2.027083 7.888374 -5.6583686 -5.2696795 7.640047 -4.545702 1.71131 4.956978 -1.9086102 -5.708654 0.25718784 -1.7481892 0.7361523 5.67979 1.6783944 5.369734 -4.5503573 -6.4641156 -2.535297 -8.7249 -1.5915527 4.9973803 -6.4369206 9.763468 5.938669 -6.088372 -2.4453735 1.2044542 1.0460315 6.5003777 -0.7525987 1.2913798 0.12999341 4.6230526 6.785019 -4.969395 -2.3343892 4.341251 2.4496663 -3.8314872 -0.4250216 5.4624615 0.6288214 -2.400877 2.8125975 0.9731094 3.4592707 5.9335933 1.6487572 2.417555 0.17055547 -3.7342906 -1.2157602 1.3240507 -0.8668739 1.3216714 -0.19772838 1.0452017 -6.217089 2.644479 5.1467285 0.15772678 3.253872 1.5098605 -0.15929091 3.369706 6.355629 -2.8549266 2.9402237 1.4649278 0.9361844 5.3391705 1.5940286 -1.3265606 -1.4341594 -3.0859644 -1.2998724 2.9186203 -4.772538 -7.859165 -0.6105004 -6.246785 -2.5651443 2.2465575 -2.0074415 -0.011143934 -0.9792834 -0.38246897 6.4172983 -1.3562433 -1.7809435 0.46647263 4.025043 2.0500205 1.1255661 0.060415477 -0.6374156 1.1064619 -4.274026 -2.5794747 1.1709459 -2.511523 -1.7073627 6.9415693 0.11261684 -4.3385396 1.9903259 4.774629 4.4688993 6.8093534 0.10348251 -5.746224 0.30431452 3.1587029 -5.493755 1.1352854 -6.8970847 0.2572012 -3.711986 -4.287271 2.065748 -3.0686138 -2.3649726 -0.9160867 2.0912282 4.4423714 4.939216 1.764875 -3.2853057 1.6662979 7.728462 9.653789 -5.5172825 0.11018305 0.4415706 1.01227 -2.1578496 -8.127754 -4.47132 -4.26252 5.1247077 7.6584744 -4.695816 3.8483644 -1.4625852 4.6192956 -1.1476741 6.328571 -2.0646408 8.574945 -3.564205 1.6631023 -7.6473036 0.2752964 0.29178593 1.0412396 5.6337247	Amisulpride is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid with the primary amino group of 2-(aminomethyl)-1-ethylpyrrolidine. It is a potent, selective dopamine D2 and D3 receptor antagonist. It is an atypical antipsychotic/antischizophrenic agent with limited extrapyrimidal side effects. It has a role as a second generation antipsychotic, a xenobiotic and an environmental contaminant. It is a member of pyrrolidines, an aromatic amine, a sulfone, a member of benzamides and an aromatic amide.
135445694	-2.515937 9.8769455 -3.7627456 -6.436038 5.0294228 -9.6515 -11.616687 7.138976 -6.735241 4.4592733 8.635297 -12.42079 3.3407302 15.898689 6.963674 -4.7083507 3.282443 3.073687 -13.851538 5.756592 -7.2473173 -2.1152346 -1.7609613 -12.0222645 1.2855208 -1.33904 -1.528917 9.836113 -4.7004733 -4.4912615 -1.458997 0.3023927 4.8761673 3.4157994 -0.5145987 5.3081737 5.401485 2.6412687 1.0452012 -2.476106 -2.7835784 2.2426512 3.0331805 -5.622029 -5.790429 -4.6986804 12.479227 -5.064297 0.20208767 6.6103406 9.122418 1.6125414 4.209165 6.0690784 -4.5196157 -1.870325 -7.059881 -9.840513 -7.6629004 0.21749721 -4.1236825 -1.7998027 -0.5089074 2.0604007 -1.0011954 1.5113065 -3.9344075 -0.12612703 -3.669712 6.8095 0.64233065 1.7143044 -3.2177877 1.6207557 -3.7859638 -2.1677055 -6.809862 11.512968 9.732805 9.632779 4.2947655 -6.8400764 4.045997 -0.41640228 -4.7489033 -0.71088797 4.1769776 -2.8267114 11.476317 -6.653694 -2.6167784 -11.752054 0.1224175 -1.4222696 2.079869 1.0509368 -0.7601435 0.17861056 -10.307872 1.4024545 -3.886474 -6.71667 -10.339953 -4.346199 8.191845 2.1268187 2.4121885 -5.083787 2.697006 1.628446 -6.010337 -5.5059667 -7.711096 -5.3320665 11.38984 -8.267269 8.111271 0.4649374 2.8267584 11.06452 4.462047 -1.352133 -12.129685 -2.5051477 14.197665 -9.291332 8.502544 9.77919 0.9079925 2.0992908 8.961917 0.68613225 -11.331324 0.7355632 12.068477 5.4310536 -3.2918851 -8.518434 4.3836017 7.406954 -4.1644063 -0.6507741 0.41378844 8.756058 15.95599 -9.037997 -2.6622248 3.112051 -13.1592245 3.75549 17.341648 -7.8230143 -20.861456 2.3217585 -6.8142247 0.49280167 6.221542 2.369631 1.8083078 -12.849844 -0.89004314 -1.6480354 -7.2851377 -5.0682073 10.13991 -5.011971 18.214844 3.897966 -0.8411693 -5.2730446 -0.8690313 -3.7881885 12.659395 -3.1546896 5.8947 -5.4587836 6.156705 -2.8780775 -8.400349 1.687495 12.350878 -2.8373537 -7.5039487 -4.4990735 8.957622 -1.3178183 -9.166285 4.2813835 -2.8050795 0.69666564 14.14147 -4.0611167 -3.0371487 -3.6354048 -9.943183 -2.1600804 1.481024 -1.805672 -0.7693162 -2.4977243 3.2261667 -16.733486 1.9642502 3.377835 0.5695939 2.2177255 0.22633356 -3.6175077 12.603367 4.8686614 -1.6401463 13.339665 5.6237454 5.0913463 6.990536 4.6461496 -3.3933132 6.3568206 -2.4578996 -6.8554044 3.0948966 -19.983795 -10.1460705 -4.298806 -13.0908375 0.7886677 12.304243 -7.867843 1.8350884 -6.501145 0.8051322 13.117045 3.8156307 -4.7652707 -4.7219973 0.9805867 -2.5563335 2.0840254 4.241399 -0.20203847 1.3680996 -10.58925 -6.7190847 -0.41628072 0.53626585 -4.319632 5.2974434 -0.04522953 -5.572359 5.0118756 3.0733178 10.183792 6.129966 -0.46383786 -6.793524 -0.15761119 5.9105268 -10.222285 -0.22122708 -11.627743 -1.0114144 -5.6091824 -11.223802 7.0303454 -11.608313 -1.384564 -4.3190947 2.3770394 0.50026214 9.123339 3.4061112 -0.73567396 1.8649005 13.441618 16.800177 -7.235789 7.248327 7.508551 0.87348974 -0.6882521 -9.167849 -13.39519 -6.650378 10.225074 6.6748004 -4.9598055 8.197577 -1.618523 7.981121 -1.8719217 1.3276447 1.894659 10.208993 -3.8043504 3.4702113 -5.6651907 4.4222674 0.510399 0.19920287 4.4252796	Oplophorus luciferin is an imidazopyrazine that is imidazo[1,2-a]pyrazin-3(7H)-one in which positions 2, 6, and 8 are substituted by 4-hydroxybenzyl, 4-hydroxyphenyl, and benzyl groups, respectively. It has a role as a luciferin. It is a member of phenols and an imidazopyrazine. It derives from a hydride of an imidazo[1,2-a]pyrazine.
25245199	0.4469252 8.278066 -0.54772794 0.20803991 1.0539699 -10.924954 0.082447335 5.591292 6.237462 1.4587721 3.1546838 -6.4858465 -2.7766201 7.6042757 1.2750009 -3.9450953 1.8112518 -1.2986789 -16.166237 6.076068 -7.030773 -9.240057 -7.3160415 -3.7582567 -6.8761516 0.71372443 0.5191203 3.901366 -1.3166428 -5.3205533 -0.9101119 -1.8690269 4.8627753 7.6791945 10.357073 4.623186 -0.9536615 4.812795 0.3522306 -0.90582585 -3.7554352 1.9988446 -2.9862854 -3.2722998 -4.389828 2.083493 3.398375 1.5758349 -0.7557266 5.0852475 7.4398394 -2.8747277 4.6689215 3.9829524 5.9742045 -3.5684755 -0.5179377 -1.6908726 -6.1816115 -2.7316418 1.5663221 -0.4015691 2.5018198 2.420739 -3.4395995 2.6498024 1.9986649 5.5760746 -0.32357183 -2.219148 2.2732139 3.4515972 -7.3815656 -0.32990626 -1.0297611 -2.0367527 -8.727297 6.3481264 3.3150046 4.890287 -3.6265152 -8.30615 -1.3459271 1.9114152 -1.1292362 -0.8089424 6.5888443 3.5649428 4.898061 -2.8100982 -3.2640567 -0.4214063 1.1013268 1.5213147 -3.3393922 1.8273609 6.916048 -1.2272321 0.06719951 -0.7200781 3.8112485 0.15063778 -9.543301 -1.2356628 4.2157063 -1.5876771 3.2176309 -0.89758205 2.234305 3.5831306 -6.5917006 -1.5884128 -0.39374644 -1.3615335 10.846732 -2.6614935 0.79874164 -1.7873621 6.048568 6.1527634 7.413947 -1.5203888 -14.126259 -2.9025817 5.0349236 -8.527753 12.298594 4.743365 -2.8510163 7.1994276 4.546303 1.5091174 -8.891999 8.088478 14.655444 1.2602849 6.6607213 -1.3471372 9.401905 9.566477 0.2784749 -3.7373886 1.2571186 6.3139443 12.58773 -2.4716103 -2.6415567 11.656232 -8.117259 0.2065757 7.2313843 3.3732455 -14.606721 -1.5284576 -0.63818103 1.510379 12.1426115 4.5111985 6.470876 -5.723031 -6.11746 1.8642565 -10.055212 -2.7620986 5.499202 -7.1721644 14.536843 4.7404222 -6.326902 -2.1380608 2.393208 3.2398522 7.107885 -5.34673 0.67664766 -1.2557228 7.9094267 4.3125925 4.458121 1.7520051 -3.233653 -0.07417266 -3.3801277 -2.4176965 3.70579 -4.731457 1.3643587 -2.1366217 3.1107752 -2.7523487 7.070463 5.507875 1.0260302 0.8008573 -5.2402344 3.7820454 2.0872247 -2.4576626 -3.4140427 -1.714612 -2.811375 -6.040409 5.8885083 7.9613185 3.3888135 3.53939 0.41340685 -1.8329575 5.0323343 5.2988477 1.6360594 3.4590044 -1.8072973 2.6298332 0.78914046 2.8867292 0.93346626 3.8186905 2.1150668 -1.8498318 -2.1494951 -7.8316746 -3.5592794 2.7757158 -5.396988 -7.138889 -0.9330094 -5.2657914 1.0953438 -2.9090724 -2.526811 4.43986 0.22492552 1.444113 -1.5835001 -0.59168893 7.325262 -2.2287443 -0.03294292 -2.1972418 1.7580638 -5.320971 -2.808389 -2.411848 5.5861125 -0.37090826 2.7908146 -1.9601336 1.5560863 1.219299 5.0522437 1.8866776 -0.10815646 3.822711 0.4248688 5.063009 0.9882686 -10.412879 -1.6489159 -0.8668799 -1.7378416 -4.0285616 -2.0802262 2.1363893 -0.5025387 -0.89939564 2.535835 2.4405842 3.9423196 0.09680403 2.0178924 3.583332 3.1657178 -1.2704334 9.057388 5.1352887 3.6222103 -4.7288947 2.984218 1.722786 0.47655243 -5.7933097 -3.2181509 1.1050242 5.929686 -6.6716447 -2.0495229 -1.5106302 5.614032 -1.0842594 3.4262557 -2.878745 9.129965 -3.3870785 2.0585823 -5.9200096 -2.8177662 1.2682552 2.7619605 3.1315582	5-amino-6-(5-phospho-D-ribosylamino)uracil(2-) is the dianion resulting from the removal of two protons from the phosphate group of 5-amino-6-(5-phospho-D-ribosylamino)uracil. It is a conjugate base of a 5-amino-6-(5-phospho-beta-D-ribosylamino)uracil.
164544	-3.1939068 2.4645226 -1.1186154 -3.659622 1.3202761 -8.567043 -6.37786 0.8532047 -2.117356 0.7396969 9.445379 -9.743073 1.3665013 14.685806 10.116801 1.193932 5.7439766 0.62708664 -13.542381 6.158313 -3.2480183 -6.2288566 3.431202 -6.9359875 2.9494345 -0.06941958 -1.564462 9.05614 -2.7196503 -1.488263 0.4417223 -1.2415785 5.178769 3.9854589 -0.4673693 3.5782166 0.06910529 2.3148572 1.402053 -3.1367683 -2.438442 1.4017645 -1.3093929 -8.115303 4.1434727 -2.594295 9.422543 -5.569182 3.1999304 9.248455 6.5421677 -0.030644089 3.2947297 4.1585283 -1.7278063 3.4440897 -8.443022 -3.2854438 -3.3684478 -1.504297 -4.580219 -3.9253635 -2.819838 2.4815335 0.21393931 -2.9895504 1.079552 1.5801576 -2.5258389 5.1689487 5.175079 -1.220826 -0.5621515 1.4803623 -3.4800785 -4.6718364 -8.129492 12.219945 9.837718 7.7105846 1.6991991 -5.118551 -0.8832716 -0.5785263 1.5789683 -1.9381669 -1.0382273 -4.17087 12.235018 -3.9103062 -0.9811774 -9.002411 -0.1772875 -0.75554335 3.533564 2.3705869 2.3117957 1.1825812 -5.8574033 0.8497515 1.9322863 -8.914585 -9.166754 -3.3087175 6.035067 1.4026169 -1.0145234 -4.584528 4.1008954 -2.9964828 -6.06631 -2.135178 -3.2829251 -0.49501312 10.006424 -5.2047896 2.0845869 -1.6612452 2.4235911 7.5810003 5.5753636 -0.20483433 -6.04366 -2.1351836 9.240695 -7.903778 4.35218 7.4369082 -6.1526284 1.4102341 1.5248375 1.5246049 -9.40179 -1.731634 11.75347 7.2365603 -2.4118156 -5.861713 4.981245 7.7046475 -4.8689504 -2.0257976 -2.6072047 4.2209125 12.004249 -8.419812 -1.3959347 -0.3000061 -7.020052 1.8644857 10.088256 -3.3494203 -16.099312 3.5554314 -4.706201 5.440898 7.144173 0.9347024 -1.3111866 -8.9374895 -2.5834463 0.6554229 -0.76423264 -3.4635234 10.888336 -3.4676797 11.626855 4.719891 -0.9874687 -5.175402 0.4463215 3.2426476 7.563394 -2.5805855 2.9893548 -0.3819394 5.2677827 0.84893 -5.174783 3.2087212 4.418945 -2.8887556 -10.128124 -4.638785 4.9386196 -2.741225 -6.6520543 3.4788535 -0.5516141 2.8079722 5.1432037 -0.99253047 1.236367 0.5991299 -8.483647 -0.9365619 4.5916934 -3.4880195 -1.8032994 -2.934575 3.5212417 -9.42165 3.5446272 1.6757779 -1.1019498 -1.2520299 -2.6066005 -0.96965605 6.046872 2.8788266 -2.565034 7.6278186 0.027649611 -0.42081702 4.2070317 0.6900403 -1.4259071 6.231192 -0.31405437 -4.4003983 3.0232182 -9.347008 -5.508823 -1.9382801 -6.2353506 -1.9443709 7.9338202 -3.823293 1.4586877 -5.8696833 5.242476 10.5 3.0135908 -2.1905394 -4.685533 -0.39651543 -3.602512 2.3893042 -0.4086679 -3.0612314 1.4375064 -6.7901974 -5.0834455 0.10728358 2.6123638 -1.4878544 2.587929 -1.2018821 -2.3298845 2.20351 -0.5037809 7.3008027 4.530236 2.8884223 -3.908686 -0.58284205 2.1521327 -6.8191557 1.6516149 -6.4829555 -0.49884462 -5.763487 -5.3981094 4.7452707 -8.257828 0.33244014 -1.3839748 1.0896287 0.09432458 6.2744403 3.958892 -4.176526 -1.0431979 12.92974 9.71729 -2.9879107 5.1095414 6.6419134 3.8913856 -0.060892783 -9.030583 -7.881534 -5.7187753 7.1383963 7.41858 -5.851517 5.657625 -1.1105423 7.1354327 1.5338627 0.36560234 0.9022296 7.2149043 -2.868019 2.899183 -4.3893204 2.7673256 -4.0870214 3.2920318 3.7176316	Peonidin chloride is an anthocyanidin chloride that has peonidin as the cationic component. It has a role as a metabolite, an antineoplastic agent, an apoptosis inducer and an antioxidant. It contains a peonidin.
5362449	3.7309494 3.899731 -1.58489 -1.6837106 -2.532039 -3.377254 -7.1126075 -0.34730297 -1.1693141 3.3577886 5.850533 -5.798488 -0.52537835 10.427413 1.9887859 1.4291892 7.4621925 0.9979594 -4.0550494 5.250532 -3.784986 -0.31633008 -5.490301 -2.8013449 -3.2254448 0.4308961 -0.8489204 10.836818 -2.1884813 -2.4251263 2.5640116 0.5126446 1.1722155 4.3142643 4.630989 -0.9263847 1.0816095 2.2314641 -2.1583362 -1.8748106 -3.7627087 2.481074 6.6698785 -2.769941 1.6926181 -3.335519 4.766024 -5.087051 -0.7656537 1.7502035 4.499322 -3.8804765 1.4581287 -0.6310463 -2.0067801 3.8196154 -1.759061 1.8027333 -3.8659067 -0.6962699 2.3113725 -2.9704616 -4.3557134 7.0997996 -0.17548925 -2.013656 -1.6432711 1.3296791 0.69536805 0.33197337 -1.715616 1.5451366 -0.3972475 -0.8539621 2.4650495 -3.1449451 -2.5888188 9.425462 5.5395055 6.3010244 -1.7319182 -2.983839 -1.1972337 5.144971 1.7734549 -5.086115 1.2713659 -4.7222357 11.327647 -5.145271 0.8851512 -3.4591858 -2.7043877 1.4125341 -1.050826 5.5124364 -3.412663 -0.12285532 -3.9678998 0.08778402 -0.8730336 -7.9074693 -6.52772 0.29508856 3.8976161 3.9298 -2.713322 -7.924548 -3.6324742 5.218042 -2.5346014 -0.6664245 1.7530518 -0.75070995 9.056952 -4.812352 1.4934024 0.70382005 3.8689234 4.621639 0.37455267 1.4719179 -2.8077192 0.16117878 7.594784 -7.764624 7.1701236 3.650468 -1.5278754 4.830503 2.349444 1.714843 -9.936302 3.2329977 8.131338 3.1066442 2.409965 1.2580435 2.583102 5.7896485 -3.5817726 -0.0074552596 1.3650774 2.81556 2.305626 -3.0389915 -4.9470825 4.041853 -2.3134637 3.3441732 1.1121147 -1.4666871 -6.401503 1.3046558 0.31875002 -0.7336553 2.8068378 1.3454973 3.3884501 -4.096725 -4.349171 -0.26715577 -7.2100043 -2.787568 -3.1682591 -4.7080703 8.006133 4.0434313 -2.8411927 -3.1823983 -1.5273145 1.2199622 3.3598213 -0.59712833 -0.2230352 -1.275688 -1.5038078 4.597659 -4.7603188 2.6116061 2.5313148 1.9502484 -5.695609 -0.6993612 5.338645 -2.3345726 -1.9005104 1.5672733 -1.9659185 2.9613125 5.700362 0.6511538 3.5301602 -3.0805104 -2.4186354 0.7630339 3.209702 -2.2101355 1.3248785 2.8499837 6.4107466 -2.4907193 3.2047665 2.667233 4.5113297 4.719116 1.712086 -0.7773213 1.1029058 5.1604614 -0.39988646 0.31308278 -1.7580311 -0.994158 3.5811687 1.8001298 1.0424428 -2.48276 -2.262667 0.80698234 6.5302315 -7.7304873 -3.7161317 -3.8168406 -2.0136132 -4.490159 0.46051973 -2.8821905 0.12087038 1.2197254 -0.13787884 2.1988096 3.766632 -1.2373884 0.46255592 3.2662716 -0.7734891 1.5533618 -0.63500065 -3.5548522 -2.7569447 -5.9668202 -5.465954 0.89663327 -4.6121078 -1.3718714 2.1998558 3.3382833 -3.004925 -1.7830412 2.3462634 4.1717916 4.2474766 0.27561596 -2.3133955 3.0675895 3.1746068 -4.78052 1.231037 -3.6543536 -4.740013 0.68637216 -4.976437 1.5481582 -7.299757 -2.883977 -1.9200404 -1.4233277 3.6021686 3.49025 0.9340715 -3.0681405 -2.2686386 8.153349 8.273356 -5.134558 -0.91895497 0.7126706 -4.127303 -4.778636 -9.670736 -5.562896 -6.0565057 3.422061 1.375031 -5.867442 -2.3228123 -1.5490999 5.500113 1.2210497 0.7818074 -0.36900502 9.085119 -0.91662055 -0.60055 -6.7146907 0.23490772 -2.5615401 0.73321486 5.6777444	Levomethorphan is a 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the stereocenters at positions 4a, 10 and 10a have R-configuration. It is a prodrug of levorphanol and a strong narcotic analgesic, and listed as a schedule II controlled substance. It has a role as an opioid analgesic and a prodrug. It derives from a Levorphanol. It is an enantiomer of a dextromethorphan.
23615207	2.0691807 1.0367714 3.3762395 -2.4132707 -5.529015 -6.699763 1.7092108 3.315284 -0.6736319 5.6647854 1.6375409 -1.2659067 0.69372666 -4.3613677 -1.9357145 -3.2105715 2.4259477 -0.81706387 -2.8920016 1.8820453 -5.8173857 -5.657402 -2.0163019 -6.3629117 -2.9348276 2.2639241 3.7451158 4.9792233 -2.8551996 -4.4968233 -4.938495 -4.045508 1.5661311 3.9064403 1.4442548 3.0973446 1.3661066 4.576809 0.23399022 10.203249 -3.7863274 -0.9908546 1.9135684 0.24115542 -3.5025887 2.5257783 1.8867683 -0.7229106 -4.1561894 0.00090777874 5.8547764 1.1622614 3.7120214 3.649436 4.750587 3.0204709 2.2845247 -1.2264555 -0.76255697 -0.690698 2.8950458 -3.7649267 0.5268718 1.0292157 -1.5485888 1.5737171 2.9676611 0.71555775 2.6456995 -1.0827583 2.9379795 3.516287 -5.956188 -0.67237663 -3.0553362 -1.9896839 -2.6587536 -1.8411674 0.4582617 0.6595146 -2.4594004 -5.249619 -0.84044087 0.1841734 3.2221441 -2.0213692 -0.7220873 6.568454 -0.9468673 1.923462 -1.1656544 2.1168256 -0.41635317 3.3031387 -3.3599157 1.5418048 2.6070387 -1.3725638 -2.1365428 -0.49977198 3.2688577 -0.17249723 -1.6282668 -2.6978912 -3.7754695 -1.7335963 -2.3711138 -0.101528615 2.0064726 4.1805916 -1.3260384 -0.6614089 -4.2173295 -0.37654313 1.8893147 1.111813 1.6507968 0.1674662 2.007528 1.1583205 3.2537394 -2.356433 -2.6979327 -3.4972124 -1.5034932 -2.6075265 3.9198413 4.6989183 0.0055648834 3.1824105 3.633108 -1.2593651 -5.125967 2.4682946 3.2846336 2.3225503 1.9909164 0.18133752 8.835841 -0.17557673 -1.7762952 -0.63404447 -0.1599681 5.8672347 5.9717107 -7.095483 -0.5705662 3.82317 0.6878524 1.4109833 0.3522557 -1.8839556 -4.1652646 -1.3197706 -0.01968959 2.238504 4.7257657 1.9577503 4.443054 0.8229265 -6.9008317 2.593863 -1.6320069 -4.2149014 -0.9881684 -5.7665462 6.3384047 4.120727 -4.698017 1.8012145 0.691437 2.970466 2.50342 2.2664325 1.894597 -2.1252074 5.8090205 5.9856024 -0.30683124 -3.7737432 5.6318607 -1.5633376 -3.9755177 1.4652071 0.5125417 -1.0650579 -4.8507175 3.2255602 0.99222136 2.459995 6.268813 5.2931094 2.6339664 0.092745125 -3.508429 3.818299 4.2974095 1.1610795 -0.20243523 -1.6235331 -7.229975 -2.2237349 2.8703012 5.665507 -2.3856091 -2.1934369 3.7837458 1.4777331 3.314755 3.768044 1.1745801 0.3447875 0.70700794 -0.18859202 4.3937354 -0.81911844 -6.3028975 -2.741514 4.0218906 1.472075 1.2656672 1.7007246 -4.143782 3.41015 -7.178006 -2.1819777 0.6813616 3.3871183 -1.9986188 -0.5648929 2.4895775 3.4908555 -3.4704416 -1.0975578 1.392251 0.8493531 4.612464 -2.6623685 -1.5183772 -0.28810132 3.7616913 0.7667226 -2.4992478 -1.1651438 2.6486478 -3.267638 0.3271452 2.5215755 -3.2120874 -0.61604667 5.9992585 3.6515317 -1.2471166 2.5340753 -2.8031151 0.66140014 3.6470416 -2.9492228 0.476709 -1.3470076 1.8432025 -3.3270617 1.0046393 -1.9459169 -0.5778214 0.66427225 0.95910245 -0.6720687 3.8380384 -2.3955324 -1.6213789 2.956664 6.1587133 6.245822 4.2529473 -0.73420364 -0.15375467 -2.1140206 -5.212468 -1.5108539 -3.9139347 0.55478376 -3.358764 -4.093011 2.5406985 -2.7829437 1.233349 -1.4046642 1.8695165 0.5057323 10.022738 0.030548852 3.6438599 -3.0797057 -1.1259818 -5.0489707 -0.17169331 2.7907765 7.672844 2.1202044	2-hydroxy-4-oxobutane-1,2,4-tricarboxylate is the tricarboxylate anion of 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid.
3566770	-0.3630017 0.6715941 -1.2691288 0.39682913 0.6664468 0.15718177 1.6100013 1.5976139 -2.8769913 3.382712 3.2242503 -2.1030126 1.0974354 -1.0114777 1.9046645 -1.7957656 -0.36942023 -1.1110657 -2.7688162 2.9757106 -1.5385325 -0.5317469 -2.3964882 -0.9021291 -0.22775286 1.538231 0.24993405 -0.54980266 1.0098842 -4.7730656 1.0102354 0.6871152 -2.9079256 3.9573247 2.83139 0.18389824 -1.110826 3.73562 0.55139226 -0.41801602 -0.40633988 0.46497476 -1.1919365 -0.489185 -0.5535432 1.2535965 0.18308789 -1.394983 -1.390288 0.8115258 2.629413 -2.3514605 1.7900188 0.8004097 2.1228316 -0.21984656 0.73517203 -0.10500635 -1.1040032 -0.0549781 -0.14332087 0.6758827 1.9600976 3.8155107 -1.8783987 1.3370076 -0.40089637 -1.1392704 -0.7432248 -0.70694625 -1.0252657 -0.55778706 -4.6085362 0.8311244 -0.7337615 -0.2356443 -0.62477 -1.7741574 2.610979 1.0200905 0.118647024 0.60012686 -1.0915977 2.348031 1.3977561 0.13189003 2.3211403 0.9682422 -0.1985597 0.36631617 0.25297838 2.2201371 -1.0916868 0.8917847 -1.3286717 0.10562544 0.50019264 -1.3439263 3.364054 -0.40490592 0.19435984 -0.4437565 0.37304956 1.4680394 -1.0278537 0.880665 0.7221002 -1.1000575 -1.4802339 2.6928344 -3.1403522 0.19548382 -3.6867723 -1.7307298 -1.0766896 0.7351263 0.7725583 2.6079998 -2.4647822 1.5399225 2.3334453 -0.74821055 0.37587392 0.17853227 1.8804728 -2.8478363 3.7076104 0.6780381 0.6889189 3.4609501 3.9461265 -1.975522 -3.7307878 3.5720975 0.24124078 -1.4604362 1.153227 -1.0392637 1.5352871 -0.16764072 -1.9940948 0.32072133 0.3856646 -0.6823963 0.4591197 0.2893386 0.56458944 1.0850748 -1.5831143 0.75689566 -0.22225648 -0.9784495 -2.4421144 1.1496919 -0.19646215 -3.417369 0.36207178 -0.9667191 2.2207742 -1.8119578 -1.040364 -0.98789805 -4.1913548 1.6786848 1.5232143 -0.4143422 2.3586187 4.4431515 -1.741383 0.8287737 1.3592311 0.4528869 0.9290482 2.1286688 0.9086042 -1.4239383 2.8246715 1.7963841 -2.3554428 -0.022487052 0.5003625 0.5325563 0.39041394 1.195168 0.643681 -1.2904916 -2.0848677 1.7715843 -0.84526354 -1.0634619 1.998412 0.7885195 -0.4208318 0.3856176 0.69782424 -0.4322666 1.3917667 0.56623113 0.5899013 1.9967878 1.1696625 -1.5135977 1.3284496 0.32001674 0.22221948 -1.5537741 0.87555 0.79017425 -0.5184767 1.1232942 -1.0919685 2.561427 4.126146 0.6864917 3.0443995 1.7395693 -0.8910811 2.2420332 -0.45640373 -0.10704426 -0.8771735 -1.4089895 -0.78851587 0.5008242 -2.460395 -0.22463654 0.8113706 -0.14757214 -0.056722723 0.044493582 1.2519337 1.5607082 -2.097468 -0.5737337 0.49272853 2.451037 -1.3180435 -1.7169127 -0.8825334 -0.33684584 1.9019574 0.9562321 1.1896546 -1.4691812 -2.9402664 -0.229846 0.8089064 -0.2676062 -1.8050435 1.026191 1.508342 -0.19648749 2.0868466 2.592647 0.24558315 0.5417731 1.2704898 -1.8425117 0.18568659 -0.32452145 0.98473644 0.09887871 -1.3017989 -1.3534969 -0.3573859 1.2061639 1.9726449 0.5946161 2.7682524 2.0781925 -0.82347137 -0.94337 2.3033228 0.8156614 1.0976553 -3.2996573 -0.0071972236 1.1969248 1.5174704 -2.067375 -1.4506696 -1.5373981 -1.4960837 0.44988555 1.0771182 0.05407475 2.7514646 -0.4424623 0.2841044 1.1380033 1.1693187 -1.8254343 0.72379845 -1.3386186 -0.33543283 -2.9173505 0.59742576 2.7365055 2.985397 -0.50094247	Dimethyldithiocarbamate is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of dimethyldithiocarbamic acid. The major species at pH 7.3. It is a conjugate base of a dimethyldithiocarbamic acid.
71297914	-8.185911 27.525066 16.069443 -1.0114225 3.6059303 -73.25707 7.9392037 -1.5059364 45.085888 14.828701 -2.7935257 -18.818024 -35.290825 25.624838 19.268286 -10.7740555 19.085327 -30.694805 -88.1313 41.71307 -20.538403 -53.504463 -40.509285 -18.556355 -34.708984 9.11527 8.616858 21.72951 5.99864 -21.220444 7.859046 -5.699513 11.759675 31.926563 62.92687 -0.7564867 -18.06901 37.325645 8.695861 -0.2403144 -41.729275 13.944547 -7.4712224 4.8121524 -10.865047 1.0002977 -3.4106164 25.25387 -3.7564952 76.53838 25.842781 -11.22539 36.03137 4.4143476 55.85333 1.0744085 -14.364695 34.312138 -13.835094 -7.5885544 15.245117 -27.291601 2.207975 20.409697 -21.411167 -1.5674515 14.795882 14.84364 -3.4499948 -28.933832 2.7765784 17.231197 -34.348095 17.450554 1.6660513 -23.244719 -60.805656 42.431534 -5.283416 8.516048 -32.032364 -26.569311 -18.667788 9.6817875 19.241915 -6.8844237 34.03324 10.437697 28.132013 -13.761014 -3.8370924 -2.1494927 -1.2816877 10.881366 -5.4788256 -19.493893 31.71715 11.235614 0.41849577 -13.234168 34.424347 -2.1390815 -50.05462 -1.6467755 33.540752 16.221033 -2.0177836 5.7412896 7.098749 16.785183 -25.627083 23.319832 16.043543 -8.325542 53.697483 -34.383507 -17.001331 17.646183 38.498604 28.789587 35.5176 12.085642 -43.692417 -13.38669 22.563747 -72.52728 57.597534 28.707228 -45.313705 29.324505 -0.727136 14.286941 -42.585644 58.297165 78.50975 17.670343 20.575493 -12.073181 53.95806 49.49254 -30.700788 0.51377773 14.536105 14.990932 81.367874 -26.505184 -28.906466 58.712715 -45.969074 9.121754 34.476753 15.23938 -34.36041 13.393519 -1.2881138 23.821789 66.444954 36.968433 71.29425 -15.553599 -66.21424 3.9167893 -31.051958 -1.9905957 22.120056 -9.420882 103.38508 26.984936 -37.696598 -0.2445159 29.190449 40.00878 30.210865 -10.561846 -11.281557 3.7002194 46.591885 44.046318 -10.702269 -5.6384764 -39.74633 9.037651 -36.14586 0.20707884 5.020019 -13.7469635 12.986379 -31.270159 11.668079 -4.8596296 23.960094 19.485292 8.323515 25.028603 3.0868042 28.133787 5.461849 3.6021454 7.3969817 8.401551 3.4811428 -5.4326286 20.163448 48.538692 20.383856 -4.3794675 -10.457028 1.8661798 -2.536811 30.301407 7.983101 -9.753585 -29.33391 -15.250888 -19.828772 30.671677 -8.222301 1.1848657 18.523176 -23.925566 -9.020715 -5.1388583 -1.2419132 34.500572 -14.315714 -36.061 -36.164776 10.104974 18.277573 16.572786 1.1917062 9.143728 11.447791 6.2161765 -9.216139 4.9068513 42.10365 -2.5929244 -50.471954 -22.571144 -12.818115 -7.019102 -2.1992762 -7.94249 31.70402 9.424146 5.1312017 -27.104202 -8.797378 -7.2152414 11.638527 12.215357 -23.572067 20.304956 25.355734 32.342472 -0.73319703 -54.829468 -25.264326 13.579434 -27.049784 -23.29142 10.432271 -3.8977463 8.016018 -16.511673 26.662674 19.040283 34.787968 -6.9247866 3.4330168 3.706308 4.0077696 2.3913481 56.53219 53.245167 -4.8044915 -25.538607 27.056011 23.501982 4.18506 -12.485977 6.727068 -0.025887072 36.25743 -32.62385 -21.698448 -16.062664 44.1862 12.702872 16.237436 -20.778334 63.82538 -4.515847 17.79507 -52.352123 -8.98758 -14.309805 30.153507 14.337303	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is an amino nonasaccharide that is the linear hexasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the branched trisaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man attached at position 6. It is a glucosamine oligosaccharide, an amino nonasaccharide and a (Hex)6,7(HexNAc)2.
71448969	5.0284314 20.838007 3.2527616 -6.570384 5.549519 -27.033854 -1.8457768 14.620571 6.227774 12.459806 13.603645 -14.994872 -1.5403792 8.786372 5.7175603 -7.5031385 8.0404215 -2.192961 -33.727856 16.351357 -20.433302 -18.636425 -19.092722 -15.941893 -16.658146 5.3248305 4.741712 18.030088 -7.057381 -14.672933 -0.12827246 0.01438795 3.2912164 17.029114 19.362701 8.242046 3.6616225 17.917337 0.3790879 3.9184105 -12.961697 3.183828 -5.1774254 -7.5587316 -19.569647 -0.28564703 7.7138996 0.8379204 -2.1459858 11.196066 20.214012 -0.46763214 11.055913 11.228196 17.948656 -4.0612636 2.862121 -0.08776841 -7.882727 -13.458044 4.5381393 -12.449547 12.774135 16.865026 -7.613594 -0.16018066 7.2811627 3.1512835 5.1120577 4.8170915 0.7176716 9.31444 -21.82499 8.349753 -1.0534216 1.6446637 -19.09809 9.010784 5.376998 7.7515836 -8.639398 -9.503626 -1.9229221 9.981984 2.580445 -4.70684 11.248125 6.8350854 16.182718 -9.732813 -5.102644 -2.5851645 5.828316 5.3459697 -6.3696446 0.8813913 13.983117 -2.6356335 4.158634 1.571953 9.649636 7.805684 -12.094554 -2.7750306 -0.07277019 -3.9155474 -0.8405677 0.06210398 5.3595753 21.492346 -17.730938 -5.9294124 -11.986234 -2.397514 13.574007 -3.9019737 -1.9428124 3.277666 12.503971 13.431081 15.40371 -0.8804894 -25.637613 -0.9270836 10.499813 -19.885563 29.778637 15.400556 -4.8650017 18.892569 13.227901 2.294367 -18.973368 19.674967 26.92954 0.24201588 6.7228336 0.6770711 28.814428 16.316463 -1.9553158 -5.8285837 3.6337469 16.69916 27.733288 -23.205729 -7.26235 25.36138 -22.987936 4.2600307 15.722375 -0.5369028 -24.776623 4.4252696 -6.4765315 5.2775187 21.04519 20.516397 23.439367 -12.344683 -14.711585 0.8249081 -21.772987 -10.10775 6.2529445 -12.78328 32.647106 11.410772 -16.15537 -3.1409872 5.723616 11.720492 13.601716 -5.4622507 0.81469184 -6.7828374 25.150608 11.243651 -2.5608757 -4.6469097 2.2792473 -3.7187922 -7.675731 -0.85345304 15.778523 2.1765327 -2.8362792 -3.9304395 3.15043 -1.061269 17.462528 11.810819 4.5580306 -5.9099264 -5.065116 7.373076 4.572837 -3.5945258 -2.6172338 -2.8803437 -8.845174 -9.955115 12.516585 17.301939 1.5190183 3.6642516 3.9239564 -2.9394903 13.102509 14.477991 5.9353404 4.2638903 -0.7855805 4.581712 2.1332645 12.554951 -6.6309066 8.167474 12.946033 -0.87546635 -4.103975 -8.416551 -8.432086 9.413749 -16.71476 -10.374226 -6.411429 4.051778 0.808613 -1.4007179 0.64861435 13.22858 -7.9820232 -4.9789553 0.09720876 2.4667175 17.026138 -3.6909056 -4.0809383 -5.8841906 5.795711 1.4769206 -1.6833618 -4.664969 12.045693 -3.8806348 0.33022627 -9.009941 -4.8705306 -3.0748334 15.250308 8.399132 4.178931 0.78203773 -3.44148 8.3717785 4.570874 -20.304375 -4.113345 -1.0396909 -3.1730692 -9.792368 -4.3302164 -1.9344667 5.6331816 -2.9971173 9.4180975 3.288341 8.504548 -7.2177634 0.41616306 5.856952 13.172377 -1.5494583 23.325163 4.5161037 -3.4244657 -13.425213 -1.7881565 1.5259743 0.84894174 -5.832245 -6.430898 1.4349858 12.331844 -11.089464 -0.18788189 -6.067788 9.2696705 -6.605221 15.723885 -5.4529943 15.575887 -7.9931626 0.43483186 -19.162071 -3.5772474 7.5233073 7.84234 7.530097	(2S)-methylsuccinyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2S)-methylsuccinic acid. It is a conjugate acid of a (2S)-methylsuccinyl-CoA(5-).
53481771	8.147181 12.533087 5.136316 -14.686967 7.6363506 -10.841902 -7.6212683 10.683744 -14.120802 10.200601 20.519632 -17.355387 5.3874006 -0.06833135 -0.9741398 -10.3221245 -1.6005192 14.119745 -25.831295 0.6653983 -9.982344 -8.463986 0.04290369 -26.151932 -10.898993 17.54728 -0.44858295 24.500015 -13.911706 -14.366467 1.1959339 -11.841931 -5.5650287 11.696605 21.653698 15.364725 -8.669782 33.95851 -4.319134 13.6215 -4.744561 -21.475649 -5.2549148 -7.3382053 -24.417362 2.8401315 -0.5007776 3.8970883 -2.2291424 10.287012 20.092152 7.2554126 16.54387 9.744843 12.754094 -18.860275 1.2820035 -2.7452707 -1.5837734 -10.578723 -2.25769 -24.884764 3.1261835 29.363138 12.904923 3.1517622 0.6248245 -5.308746 11.48335 -10.977479 1.0458969 -3.1535628 -11.363938 13.543825 -3.00857 6.2145853 -7.662943 16.055965 5.631849 6.3248916 -13.630285 -1.693251 1.8912495 16.541542 3.0724876 -0.86692184 8.754503 7.1614456 30.165043 -14.759268 3.0335612 12.647971 17.353966 -6.365473 -3.829734 -1.217665 6.7178373 -0.9029724 13.819229 17.237024 13.641383 10.7394905 -10.136078 -1.5527945 -23.919739 11.534735 4.610903 -1.7849188 11.389969 24.850368 -14.444686 9.28111 -23.879055 -5.165365 6.099888 5.96339 -8.904433 9.691292 14.71336 21.084642 31.671062 5.3348675 -12.981551 0.49114037 13.255268 -45.181534 23.080513 30.373323 0.21423629 21.259363 26.554976 -19.28368 -10.781154 10.588831 17.896046 -4.2521634 12.010889 5.425755 31.425915 3.3058615 -14.684283 3.335192 2.3900096 9.854165 27.590643 -35.541424 -8.358679 29.24735 -21.293644 1.516323 7.546732 0.17388242 -20.638885 5.0841603 -12.483004 10.650027 9.188837 26.232325 36.662518 -3.679034 -22.501478 9.81572 -14.18561 -16.594175 22.255924 1.270492 10.776241 24.32363 -11.33768 18.320972 13.028603 22.901949 -2.1457338 3.72328 -4.54228 -0.96462137 36.03884 9.383154 -24.227095 -26.461176 1.9444145 6.119883 -11.213636 -3.3129127 17.163347 9.956281 -7.424897 1.874439 11.054206 18.488647 7.613469 32.027157 -4.46179 -3.2324412 0.4400369 4.3722506 3.9705977 14.805786 10.87676 5.478573 -15.320055 -1.5271618 7.5647287 5.4758325 9.389068 -13.555775 1.2408054 -3.3892498 2.7082152 1.9705579 -12.677454 -2.1135952 11.332037 -21.547722 -1.3311627 -2.2588596 -9.713249 -2.7810106 22.635908 -8.388178 -8.75782 16.39452 -13.380806 8.57007 -41.448303 3.4758215 -14.987951 -2.4730315 -11.145248 14.9422035 6.3344126 7.6717415 -10.37025 -13.502875 5.253289 1.3244382 28.219986 -2.0224876 -14.203926 -1.6301687 -2.1383867 -4.655299 8.538995 -8.518187 7.551745 9.000807 3.004377 -3.388849 -7.3012133 21.203018 12.660101 1.6339998 0.6063361 2.8802404 5.0719557 -6.865989 14.726156 -17.013058 -16.960566 -11.746842 7.895864 -12.299744 -2.5922813 -12.655876 17.934607 -0.16006798 4.7624702 -14.550539 17.95635 -7.7366543 -13.324697 -6.6195283 5.6645217 3.717193 4.0133104 29.744598 -7.3058763 -10.972327 18.090017 -10.618877 -9.1719 -1.7443783 -11.523723 -3.176204 20.062866 11.714335 6.567125 -7.060628 13.51408 12.40773 17.736576 7.61809 14.009853 -3.2521355 13.853873 -14.378124 6.1399326 4.5063033 7.6451745 11.840159	1-tetracosyl-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-42:3 in which teh alkyl and acyl groups specified at positions 1 and 2 are tetracosyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. It is a phosphatidylcholine O-42:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gamma-linolenic acid.
22880	-1.283572 1.4278086 -1.1647546 -2.1439142 -0.38181627 -3.5222955 0.5643891 1.3551075 -1.4145203 0.25387368 0.5494203 -2.838563 0.20428962 -0.82441306 -0.19988635 -1.0056804 0.3059617 -0.9195385 -3.7953043 2.5172768 -2.5303879 -3.345108 -1.1110516 -3.0668821 -1.3991654 0.0215922 1.7077527 1.7214102 -1.4497863 -3.55288 -0.09843022 -1.6345742 0.37472185 3.6017008 1.3138411 3.188423 -0.6689436 2.8086624 0.67766285 3.4600313 -1.8381323 1.3935987 -0.67795944 -0.01789552 -3.3325434 -0.24614128 0.58387023 0.9365771 -0.61415195 3.5325356 2.3814645 1.2042849 0.7905488 2.1129403 2.1110725 0.22670609 1.2583921 1.4671386 0.058672555 -1.3020265 0.6318835 -1.8940701 3.01148 2.7838743 -3.0370018 1.8508971 2.409213 1.0710212 0.502004 0.4226755 1.2433006 2.3797302 -2.7910824 0.3416528 -1.3625938 -0.7922773 -2.3985827 0.11251794 0.42699546 2.4656487 -2.9252653 -1.8707135 -1.2446055 3.2497926 1.884011 -3.1682916 -1.2874458 1.3382902 2.258612 0.661858 -0.91731244 0.12677273 -0.20255597 2.9052186 -0.06897572 1.2705716 0.20564044 -0.99844885 -1.616509 -0.18316239 0.8615602 -0.272482 -2.412678 -2.2957604 -0.4449417 -0.83796036 -2.5462427 0.07151278 -0.7820024 1.94772 -1.9787625 -1.8445257 -2.505894 -0.10604009 -0.13505211 -1.5970142 1.4317071 2.9607573 0.3485497 2.4005675 0.52705836 0.4177273 -1.5189527 -1.1239209 0.90670913 -1.8607996 4.2680264 3.5570989 -1.5807853 0.86824566 2.9191697 0.7659631 -2.8598168 2.5609975 2.2527132 -0.7230302 -1.30958 -0.33075094 6.4538274 0.21652228 -1.1596116 -0.9577019 -0.10278337 2.2635226 3.8626664 -4.6394286 -1.4392704 2.0666926 -2.0039463 0.8155135 0.37919748 -0.9163699 -3.203162 1.4725248 0.7610845 0.0040061213 3.8986452 1.6478114 3.0373478 -0.9249426 -4.361114 0.38893598 -1.4759738 -2.1024132 0.28753406 -2.711081 4.9750853 2.4491417 -2.139723 -0.23556116 -0.21568576 1.8666563 2.2949052 1.071204 -0.49256545 -0.50931215 4.8914185 4.035053 -3.4180088 -3.8730574 2.2269268 -1.9732134 -2.580122 1.6851909 2.6496584 1.2997967 -2.1328647 0.38702965 1.666488 2.1575587 4.061332 2.7020893 1.1697801 -1.4786289 -0.6037005 0.3209895 2.0176425 1.2674108 1.3186193 -1.1358117 -2.629218 -0.5455032 1.0542355 2.899251 -1.4479945 -0.83840656 2.0282917 1.0165923 2.2265503 2.132351 0.79948467 0.65601945 0.34891242 -0.7589595 2.5894265 0.356819 -3.240464 -1.006229 2.0247433 -0.14698584 -0.48618805 1.6181132 -2.4753256 2.2120852 -3.7572706 0.1325998 -0.8761536 2.7097888 -2.213999 2.0546951 0.015029702 1.2842778 -2.9596207 -0.8771506 1.0288097 0.83099353 1.349805 0.11456789 -1.5046189 -0.2131314 0.61958945 0.960929 0.03758362 -0.2564285 1.012102 -2.359711 -0.387986 -0.69468975 -2.5226574 -0.10628952 3.2682867 1.5053965 -0.8582212 1.5010195 -1.6824272 -0.47004166 3.0544534 -1.789198 0.5050547 -0.0714117 0.7167948 -2.5432491 -0.5395685 -1.0456913 -0.71663433 0.96196544 2.130444 0.14772126 2.296434 -1.2922536 -0.6822529 0.11332157 1.8133214 2.3941786 2.5745595 -0.8894136 -1.0483744 -0.5772954 -1.1790974 -0.93180454 -3.4154909 0.15987289 1.1487333 1.1216785 2.7894022 -0.8082521 0.6914514 0.36030468 1.8294643 -0.8474062 4.8636503 -1.9088534 2.6122208 -2.3645625 -1.5944933 -3.454012 -0.54662156 -0.4614152 2.7751482 1.7338598	N-methyl-D-aspartic acid is an aspartic acid derivative having an N-methyl substituent and D-configuration. It has a role as a neurotransmitter agent. It is a D-alpha-amino acid, a D-aspartic acid derivative, an amino dicarboxylic acid and a secondary amino compound.
50909886	2.2893827 6.271367 -0.90648854 0.88587916 -2.5259871 -11.477987 -7.6347494 -1.747391 8.074981 6.9773784 2.01705 -2.230711 -8.754234 13.332994 2.2148576 1.5613755 10.388587 -3.1099916 -21.239723 8.5276985 -6.336354 -15.8196125 -15.893139 -0.87354815 -12.154285 4.699869 -2.001147 11.3400755 2.125762 -6.6547055 6.2232704 -2.9670143 2.0252538 8.131234 20.991896 -5.504441 -3.7297556 9.043253 -4.139843 -5.469638 -11.193834 5.5564256 6.248599 -0.24328636 -1.913241 -7.737957 1.4879837 0.33640116 -0.72738117 14.20739 6.913594 -9.0918255 9.900823 -2.6371 10.658058 4.459976 -5.122387 10.0004835 -5.2332788 1.4404565 7.073427 -6.4943485 -2.4754581 17.03175 -4.105466 -2.923253 4.417158 8.644364 3.9845614 -10.998225 -4.6246915 4.582136 -8.240824 2.1322021 6.1270614 -3.9219675 -9.825455 12.355464 0.73498315 4.7977843 -12.324146 -1.765426 1.3943925 6.0186167 1.8594952 -6.5593863 8.905066 -5.409448 12.538904 -5.563933 -0.004279662 1.3081644 -2.519777 1.5506088 -7.6178102 0.63942415 1.0274113 1.4106185 0.87075806 -6.9224515 8.020232 -6.319238 -11.730328 -0.9764067 13.04256 8.442091 -2.5449076 -5.109322 -3.7984903 6.0786753 -4.689728 3.191959 6.53765 -2.195381 16.482222 -11.4312525 -3.4465806 3.0119855 13.715513 5.9433804 4.1826487 5.410284 -9.336862 -3.347513 10.749438 -21.177177 18.965767 4.84348 -10.500914 9.403624 -0.8437818 5.886201 -15.206094 14.852668 21.213482 2.6922 7.2094355 1.8508457 10.186175 12.89699 -1.8492366 -1.2338654 2.7323174 5.0107584 7.677368 -1.6955631 -7.9297123 14.9508 -13.416 0.44611132 1.937324 3.5717082 -9.168356 2.6145482 2.0165162 -0.93482536 14.409759 6.941844 12.835308 -6.481112 -16.425653 0.4044124 -8.622875 -3.3414545 -2.189356 -2.0191839 22.218916 10.714362 -11.800565 -2.3687758 4.1142054 8.961177 3.4810867 0.24673058 -7.1911325 -1.5490837 5.090273 11.59962 -1.4397439 2.3896847 -10.181989 3.761188 -11.491572 0.72661287 3.6147978 -4.067618 1.794954 -5.894108 3.9664872 -1.1004288 8.359207 4.329672 1.3224785 2.508501 3.5282671 4.365105 3.0351272 -0.6554317 4.637003 5.015088 4.6593943 2.404733 4.7721124 14.254797 8.12036 0.6356698 0.65137565 -2.0511544 -0.68315077 5.831821 4.062152 -6.603703 -7.600321 -8.41429 -4.4012494 7.4630833 4.030918 -3.831863 0.47132105 -5.377152 1.009039 -8.245839 -1.5053314 4.2673607 -4.503284 -9.259792 -11.693503 -1.4120108 2.501 4.068514 0.6686092 -2.2065823 6.996586 5.130658 -0.88894176 2.3299932 7.77122 2.1438375 -11.259932 -7.8691735 -4.5698915 -6.8919744 -8.537987 1.691818 4.194772 -0.67021793 3.6590943 -2.316292 -4.4417195 -9.979475 9.372589 2.9010782 -3.5449154 6.6079535 6.8461084 9.091413 5.427626 -12.628249 -6.916127 2.2933607 -12.509097 1.2070328 -3.1714816 -0.16845727 -4.994113 -5.7878575 2.3072884 -3.6579437 11.135011 2.356051 -1.0990943 -3.0534582 0.26299518 -0.20110592 16.069904 5.9424124 1.0572218 -4.3035445 -3.9616647 2.6730084 -7.2879844 -5.8664308 -0.15149218 6.0955772 3.0385728 -12.03274 -14.689825 -7.019856 11.707496 4.0785975 1.3802875 -7.2378516 18.83323 -1.5818187 -0.81896156 -16.934912 0.7861409 -6.55374 0.49512148 6.458402	Ciguatoxin IJKLM ring fragment is a polycyclic ether comprising a linear sequence of sequence of four trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten. It is a polycyclic ether and an organic heteropentacyclic compound.
86290011	8.644249 16.931826 5.314459 -12.527615 -1.000879 -12.77566 -11.165063 6.622902 -15.592363 12.583636 24.283154 -12.8788185 6.623436 -0.5812355 0.8902991 -8.486051 5.8933764 13.266478 -22.212706 3.1383111 -6.318566 -3.9219506 0.7945117 -19.194317 -10.80252 11.282877 1.6775677 20.485691 -11.493285 -12.205134 0.2554938 -11.728189 -7.5436225 8.947653 23.850527 13.537295 -3.052343 22.63161 -1.3771805 11.706698 -1.2222515 -17.628105 -4.5748057 -6.968991 -18.765148 4.1431613 -0.44407722 4.8321757 -5.976327 9.083618 20.1451 9.7678585 14.672983 11.874587 9.580768 -13.338758 -1.1076634 -0.9661129 -2.5873039 -8.076964 -0.2936514 -20.579613 -0.3451677 25.063374 8.796491 3.0812004 3.787027 -1.9813402 11.897223 -14.140718 4.8673234 -2.5257645 -10.479753 6.801576 -3.4908752 5.216584 -7.944849 15.850213 7.2058563 5.349607 -9.422533 -1.2925436 2.7272086 17.446867 4.4739013 -0.53277236 3.519063 4.274923 23.63573 -16.150278 4.7459188 8.118054 15.241832 -5.452668 -4.882804 -1.2892 4.836494 0.07645991 8.599485 10.40561 11.460386 5.682493 -11.028449 -2.2465987 -19.90884 9.158267 1.3924754 -0.48931533 9.27604 18.008986 -10.284536 3.5358894 -20.37044 -6.870408 1.9601393 5.6804523 -13.039318 10.774896 14.329799 16.322018 28.686478 1.643537 -3.5874705 0.3470956 16.991335 -36.84126 20.092123 27.646091 -3.579446 20.991014 21.311733 -14.57145 -10.035772 8.541955 18.13595 -6.145096 10.328195 2.5547383 24.945698 7.026957 -7.835527 -0.13843206 2.7981112 9.224924 21.156212 -31.466087 -6.7359095 23.595972 -16.443546 -0.050169796 3.059839 -0.8932347 -19.357962 2.5825236 -6.87317 6.147492 5.6873264 21.067602 30.658865 -5.693668 -22.011654 9.845948 -7.868335 -12.448516 18.483223 0.7438965 8.944445 20.08456 -11.524533 13.167035 6.0011134 16.967422 -1.6332251 5.063425 -2.4905093 1.3201911 27.071287 7.925821 -14.667899 -15.853807 0.7421635 5.805773 -9.616658 0.22520173 13.720579 5.3222156 -5.51522 -0.8548664 10.284965 14.9992695 3.5041394 25.522427 0.81254107 -2.1287546 1.6920162 6.7772865 10.833564 10.437895 8.593146 5.0742145 -8.600043 0.7420735 7.064942 4.62537 7.8328776 -10.205405 2.1919699 -5.147888 5.1407375 0.20797093 -9.686451 1.5251886 13.26438 -18.478165 3.2452662 -4.7147436 -1.8800756 -10.006061 17.9199 -6.6558714 -8.907687 16.349674 -13.430029 8.976538 -34.80374 7.128283 -14.251363 -2.344602 -11.931158 11.024436 8.205431 6.2104874 -5.620278 -12.476963 5.6478558 1.4634073 24.909605 -5.1913614 -14.240076 -7.5376954 -2.4415603 -3.0305197 5.4105115 -6.82036 3.786007 8.3588085 -1.262471 0.008611407 -6.2278748 22.053871 15.977638 1.2263442 -2.3770924 1.1722374 7.757232 -8.516878 16.385035 -10.538401 -16.196854 -10.271598 8.909392 -9.791233 -3.9017282 -9.7792425 9.790058 0.7389914 7.3636136 -9.735428 16.886438 -6.915247 -10.478409 -3.9559612 3.3557398 3.344828 0.69780356 27.405403 -3.6234999 -5.0682364 16.583735 -7.538916 -10.042611 5.678119 -9.538331 1.4052268 16.574986 13.345669 4.6594706 -10.711209 12.5487585 12.727081 13.88679 4.8552814 12.087439 -2.9048998 10.573948 -6.8143473 5.1706476 1.9200095 4.2685394 7.48925	1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl substituent are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate.
70679150	3.583738 11.528141 5.330904 -16.42402 3.860302 -18.85485 -5.0252275 10.708722 -6.586508 7.4411073 10.601032 -19.33408 -2.2049837 -2.6568446 -1.1393124 -8.576855 -2.0771914 7.0808387 -28.671211 3.1928718 -14.555466 -13.706404 -5.031391 -28.597992 -10.014893 17.302807 3.262142 19.346764 -11.145562 -12.484248 4.4361744 -10.779184 -1.3661106 15.630435 22.182867 12.690918 -12.722036 30.486977 -5.64788 14.414128 -8.518906 -18.886007 -2.510044 -3.1077297 -21.785625 -0.9994611 -5.658118 9.8048115 -1.8573812 22.773375 16.911543 7.2386966 15.877079 10.468052 15.844856 -14.378399 2.4503608 2.4978566 0.685217 -8.449444 -3.0963857 -25.870628 4.295477 27.279535 9.739249 0.7962189 1.2067094 -0.1434291 4.6087213 -9.1360035 -0.45890915 -0.43262905 -13.191355 13.157563 -4.9056168 -1.2101586 -9.278151 16.349646 1.797367 5.372692 -18.01166 -5.4982758 -0.6022672 16.127764 6.749261 -2.63296 10.749182 6.6601954 28.336554 -13.868019 4.401438 11.6717005 11.01955 -2.6296043 1.3959854 -2.9089906 4.5922337 2.7747238 8.537346 15.605849 14.770702 9.577929 -15.038454 -1.5478687 -11.863795 11.697053 1.5294433 6.187001 8.139137 19.427118 -13.359283 12.270015 -14.925744 -4.79552 8.702646 -6.857813 -6.6809955 10.825009 16.201633 23.808424 27.509686 10.344087 -18.568415 -0.68390167 10.463917 -38.2009 20.767069 26.11854 -3.8205109 14.844129 24.076199 -12.882239 -11.933069 13.653553 21.576986 -5.639966 10.912088 4.18574 32.95436 2.4761856 -17.293583 2.5239916 4.217416 12.348029 30.933405 -34.098328 -14.186752 27.82212 -22.715689 2.2871585 10.325974 -0.54538214 -17.379765 9.194098 -11.294626 8.721127 16.980705 24.865969 36.712807 -3.5436842 -25.824615 5.880346 -13.873645 -16.765987 17.95491 2.7887716 23.071405 20.971954 -11.803784 14.0028715 9.259239 23.35616 -0.8018825 -0.5197399 -7.182402 -2.3729277 32.494007 16.068445 -28.53329 -29.476759 -1.5786362 4.345702 -13.883595 3.7744627 15.835564 8.911527 -2.4142144 -2.3958378 12.407767 19.803148 8.610388 27.830841 -6.049192 -0.75064564 -0.30158946 5.9992046 2.138977 15.126409 12.653026 3.6009908 -11.847774 -1.7070862 9.211765 12.21247 5.9496307 -17.247128 0.47261623 0.12986971 1.0474554 3.0344853 -6.321464 -3.6907854 6.4680815 -20.531805 -2.7976747 2.3029592 -14.732953 -2.5749319 19.070349 -10.71614 -7.8843093 10.769646 -9.69987 12.179779 -37.955498 0.83075625 -14.842819 1.6103095 -12.432708 19.224165 -0.03567998 4.6761084 -10.883757 -8.289548 2.0378964 -0.81323415 26.327856 1.1841896 -14.615247 -0.75201213 -4.845083 -7.861541 7.1262364 -6.934047 12.134045 10.167932 3.7059922 -9.2867365 -9.507848 15.461216 13.556806 -0.28994143 -4.312994 8.382245 5.9905267 -3.9735174 12.771121 -20.039532 -17.409416 -6.103524 0.8606861 -13.618032 -0.713176 -7.975618 12.34863 -1.7857001 6.3159237 -10.675977 19.39472 -7.895492 -10.785353 -8.490566 0.6778575 4.949638 8.71328 29.364376 -7.5272794 -9.234571 17.829954 -6.563462 -10.964182 -2.1494172 -5.5063753 -3.2530727 23.485762 5.7165174 -1.3482187 -1.9798559 18.826921 14.073083 18.554562 3.441053 19.74525 -2.5928402 7.7864165 -20.161959 9.714822 -2.0783186 11.620908 11.073792	N-octacosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
25077775	3.2461514 6.675728 -2.466296 -1.4531382 -4.7326283 -7.579393 -5.7520814 -0.5888627 6.211172 5.7608085 4.7428246 -5.8338165 -3.1364074 13.3589325 3.202962 -0.5371908 12.752868 -1.7110692 -15.946205 5.1427617 -1.3605281 -15.855128 -8.247299 1.1475025 -8.154315 2.4163294 -0.4045416 11.569112 1.3931507 -7.21329 2.984528 -1.3565577 1.2665296 8.287095 11.700734 -0.10385206 -1.1395853 4.8836484 -3.7988598 -2.7562146 -6.1591344 4.150177 9.561028 -4.146001 -2.3519084 -4.8895087 0.78174603 0.46336144 -1.323427 7.5130568 7.759359 -6.006292 6.9924393 0.7745683 4.8553314 7.5774803 -3.4717867 4.8730035 -1.2509124 -0.22269961 7.7546325 -6.8207335 -4.7338877 11.866112 -4.235464 -3.9636796 5.126979 9.1317835 1.504914 -5.3197737 -4.713342 1.0120741 -8.267218 -0.037323534 4.593317 -2.7031443 -6.1150756 12.6967325 3.740734 6.638826 -3.1375449 -2.435583 2.0563407 7.180717 0.45127678 -4.480399 5.482522 -4.8423414 10.161312 -5.2353864 2.6297414 -0.014518172 -2.630068 0.2646746 -4.335073 3.1695893 4.114304 5.682616 -3.5346959 -5.075703 1.3762386 -9.025581 -9.691941 0.0007981919 11.63829 5.3819504 -1.4847933 -6.8901525 -2.342241 5.550322 -7.86892 3.7639716 3.1594584 -2.3572474 11.322907 -5.905724 -1.477854 -1.1317397 8.846388 7.299123 4.3786383 1.5997732 -6.458114 -3.6103592 9.037239 -14.120048 11.174311 3.7716033 -5.7183084 8.534928 1.3416821 3.9040403 -7.722246 4.5935144 15.649238 4.8534975 4.8179893 1.7350091 7.8119135 11.584144 -2.0287957 -0.63430303 -1.0151107 2.1614022 6.146164 -3.8538818 -6.302961 5.1881876 -7.3791 -3.0730152 0.9056323 -0.29051763 -11.168914 3.1112204 2.4929173 -1.1028111 9.896849 3.5647259 6.996655 -7.1379943 -7.6961 3.0529451 -3.719864 -3.5556118 -4.948897 -0.093050756 15.586895 5.7364326 -9.860404 -5.6091003 2.811567 8.30949 2.7185938 0.36122805 -4.436552 -2.919901 1.2704675 6.815549 -0.40986007 4.8995223 -5.8377805 2.3483205 -10.463617 -1.3927472 1.4638048 -1.1297144 -4.400263 1.8561878 4.338175 0.5597878 5.0841875 3.7255447 1.6385007 -0.9595419 3.566381 1.1916087 6.4048533 -1.1353054 1.5528592 3.770797 1.3482654 -1.6063415 2.3235667 10.113164 2.8641672 2.5766356 5.2283835 -2.3534663 3.979126 4.9059553 3.2653918 1.0727673 -3.2807488 -7.4910126 -0.35967308 4.0445447 0.02985546 0.84814054 0.35863075 -0.71308947 2.814128 -9.981222 -3.0344236 2.87235 -1.1784 -10.367392 -2.8639877 0.33534503 3.22022 1.4200585 3.2616553 2.3176618 4.9509478 -0.26920807 -0.32958296 1.2905278 4.8993554 0.58304214 -4.4069333 -8.417259 -5.1761775 -2.2880504 -9.209901 1.9648393 -0.9080943 -3.9190748 -0.29421097 1.2539716 -3.8604133 -8.158252 3.6357875 2.049355 -5.64115 3.7045045 2.5306842 8.40204 4.811254 -5.382873 -1.1518608 1.3161902 -7.3160777 -1.2590469 -2.7127943 2.125227 -3.3381686 -4.14132 3.3212771 -1.2625573 3.6591191 -0.2812904 1.6746608 -2.207869 -2.0017645 6.94264 8.212913 2.1547782 0.47723177 3.1007252 -0.5749018 -1.8037833 -9.655045 -4.243179 0.17839399 4.746986 2.8460526 -6.9191346 -10.205003 -0.7854612 10.012802 3.8762898 2.0797987 -3.4232175 16.595268 3.530869 -3.9743447 -13.993653 5.1197276 -5.014596 2.7695992 7.957538	Samaderine Y is a quassinoid isolated from Ailanthus malabarica and Quassia indica and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.
52921610	-3.6487556 7.5065074 2.4983418 -0.17122975 0.07749075 -21.362553 2.770176 -2.6360066 13.563399 3.91813 -2.1055462 -4.763811 -12.927293 11.943432 6.448054 -0.26260388 7.5149775 -9.389305 -28.433468 11.781344 -7.217571 -18.161682 -10.7060995 -3.3253677 -10.804895 3.6096156 0.22873297 6.620887 3.2327077 -6.633353 3.0178077 -1.1004336 2.2880337 9.475446 20.854021 -1.2438293 -5.4771476 10.423318 0.3907434 -0.3962834 -12.796995 3.7874377 -2.9542243 0.0021445155 -2.4182255 -1.5449432 -1.5076672 5.8218865 0.5971335 23.389206 6.912756 -3.4641492 11.122635 -1.8517921 17.713865 2.3738933 -5.692834 11.259787 -4.2053127 0.10682343 4.1287074 -7.5959816 0.33877108 6.585697 -6.380629 -0.4346263 4.175127 6.699547 -1.1681919 -9.869211 -0.015304372 4.119756 -12.495922 5.7399073 1.075617 -7.9146585 -18.9998 12.674097 -0.1806713 3.9594076 -11.934771 -6.630706 -4.889317 3.7991877 5.456795 -2.619205 9.043119 0.21499091 7.121689 -4.2492905 -2.7336717 -0.9590278 -1.1254966 2.158784 -2.260847 -4.2557054 8.093544 4.061361 3.0315185 -5.2313633 10.679036 -3.4556084 -13.629824 0.3930536 13.223542 5.8461666 -1.1729084 0.8589831 0.19452092 4.102026 -8.932852 7.346067 5.1722054 -2.2333462 15.658937 -11.099847 -2.9872837 5.759179 11.441056 7.0530233 9.618554 3.718749 -10.661537 -4.5828032 5.7781677 -21.990387 18.23922 7.374595 -16.049656 8.092503 -1.2712257 3.1434054 -13.662386 17.41872 23.496706 5.2884316 5.5895786 -4.3200636 14.3125515 15.764397 -8.815606 -0.40219778 2.9606917 2.4399188 21.14824 -4.3206205 -9.082799 16.06879 -14.535791 1.6602248 9.387295 4.5392933 -9.833262 4.702887 -1.3202636 4.934788 19.736525 8.234512 19.445406 -6.763307 -18.48293 3.4924006 -7.388948 0.585684 5.1410832 -1.6846635 29.968971 9.000036 -11.45139 -1.5991213 10.008232 14.064095 6.1776476 -0.39477035 -3.5822725 1.2414272 9.7272625 11.842095 -2.8346386 -0.9089235 -13.237464 1.8269147 -11.309678 -0.78526396 -0.29649854 -6.027758 2.377032 -7.8162994 3.1966307 -1.4971393 6.2282104 6.209837 3.2694397 7.4441037 2.95353 5.870787 1.5003746 0.6036544 2.5026176 2.0183346 2.3868172 -0.43436489 6.225094 14.998068 5.5375495 0.27366924 -3.7573123 1.414936 -0.039458252 7.8953114 2.602241 -3.029752 -8.8815155 -4.4253726 -6.559947 8.779547 0.4101435 1.6361835 2.7380717 -6.9507413 -2.509351 -3.253832 1.2468579 9.348009 -3.85199 -11.388274 -10.580207 1.9848802 6.4377766 3.188782 1.0632138 2.8148072 4.172799 2.5359302 -4.158785 0.5216331 11.398117 -0.9164325 -14.498358 -7.326489 -5.415136 -2.0223217 -3.0249622 -0.89561516 9.726918 3.4765956 2.7604373 -7.6302986 -1.8461045 -5.7549467 4.029885 3.4446015 -8.043411 9.108133 7.85138 10.169541 0.3011094 -15.173026 -6.426621 6.83612 -10.370918 -3.4812193 1.2035941 -0.7747469 1.5881664 -2.5098972 7.5101347 4.330679 10.336776 -0.24654402 1.1413685 -2.0283566 0.37859195 0.12901646 15.285116 13.506242 -1.808491 -6.52004 6.849365 6.8465385 -0.40028477 -4.4848247 2.7768142 1.9212928 9.057168 -8.814602 -7.7081842 -6.417301 13.5296 4.3935866 1.9276412 -6.8568497 18.298986 -2.8686197 2.404812 -15.22532 -2.3537858 -5.5582457 6.886051 3.022972	Alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->3)-alpha-D-Rhap is a linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->2)- and an alpha-(1->3)- linkage. It has a role as an epitope.
91819926	12.788182 8.12014 2.9940407 -15.80608 -17.14935 -13.559981 -14.454757 3.3164036 -16.250486 23.16274 30.634672 -10.671012 20.179073 11.107908 12.487491 -15.638987 21.649363 -0.9012763 -29.186327 0.753572 -0.7993418 -13.66371 -5.6899295 -21.352018 -20.425983 -2.148743 20.565573 40.422047 -10.334356 -16.795795 -5.36381 1.6999315 -3.2779322 9.041357 29.830887 14.190129 10.248912 0.3158573 5.936494 5.238897 13.130359 -2.5158505 1.527216 -11.523375 -5.020196 9.857906 1.1016284 -3.4496424 -2.3471227 -0.06709203 18.256563 2.6499786 6.675158 10.270931 4.5136213 3.0044775 -8.151647 1.4488941 3.602511 -13.870587 13.766124 -8.480279 1.4820915 20.70409 -6.4965734 6.2275352 10.487284 0.17127463 15.053779 -14.139823 16.502998 6.3483343 -28.29916 2.2964435 -7.708406 0.2859949 -23.150764 12.539686 11.26025 5.599232 -11.245791 4.5885367 -0.5893156 22.598434 4.1404214 -5.4919553 -7.7318177 -10.321699 15.970176 -3.0830455 1.0398932 -0.23951532 16.778643 6.5260677 -2.5499175 4.6141276 4.8435836 1.415481 -2.7752345 0.46714097 12.7829 -5.094934 -8.196503 -5.1542606 -6.5143623 10.983883 -9.176513 3.0541012 11.538047 10.229336 -8.113707 0.054300368 -29.28861 -18.75998 -3.8938112 -8.387667 -13.307826 18.126375 10.765134 24.09142 16.155159 -3.1360414 25.382307 4.517881 8.306054 -30.057882 18.024452 18.218311 -6.6761436 18.231245 7.2432466 -6.1589766 -21.892561 10.463519 12.512704 -9.699372 -4.2285447 1.6559589 33.73405 16.455692 -9.1463585 -1.3415035 4.458871 15.197566 16.217628 -47.862602 -12.010448 10.475946 -15.034677 -5.0597916 -15.065864 -5.4201465 -24.543884 17.58465 14.138539 -11.0096245 -7.8367724 19.86348 27.164894 -10.625392 -18.121643 17.21909 3.1078296 -16.539875 6.330741 6.0612764 5.1933513 26.896255 -13.366447 -0.398659 1.4726367 32.205196 -5.169167 13.368896 -10.855946 -2.0083225 24.140316 17.854534 -8.208737 -6.9790154 9.014207 -4.1687784 -20.92812 -3.0502267 5.341413 2.8293915 -19.377039 2.3289478 -3.7608893 2.2003136 8.660887 19.704195 12.0718355 -10.270534 19.333721 16.241137 22.32348 -9.546991 12.926741 11.329241 9.657577 5.7622514 2.4744518 4.1526666 -7.167145 -6.146936 6.3347273 -15.698259 13.842757 -8.376848 -2.185473 10.498715 10.199416 -9.34933 11.529601 -2.1770694 5.9069347 -7.3612394 9.573758 2.7629545 3.8729284 15.794894 -12.706213 3.6220233 -18.63033 13.323356 -8.18651 6.26944 2.764577 13.499334 3.8678124 11.485891 0.6118955 -10.206754 5.255475 -8.103607 -3.8819127 -14.778768 -13.288944 -24.065147 -6.9245477 7.3521624 3.5610275 -12.344849 -3.1266668 17.45933 -8.551801 0.99113256 -12.514508 13.529469 5.8740788 9.913029 4.4588294 5.611402 -0.28056878 -10.6707945 10.249853 -0.4991437 -7.760049 -5.6736517 -0.10545084 -10.479789 -13.169945 -5.3675036 -6.13351 16.095459 19.912458 6.707714 13.232823 -4.708898 -9.399594 -10.636472 3.3862631 9.318617 -4.998765 9.132319 -3.7686522 16.75828 7.7095985 -1.8638558 -27.744162 26.841639 -14.711885 1.2075553 7.4056983 3.3312068 -5.2684817 0.8382225 16.57459 18.643225 16.282902 9.871955 6.7759576 -0.12941518 -8.081855 -11.463441 -2.058526 13.445953 8.949599 3.7663298	Dihydrobisanhydrobacterioruberin is a C50 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a diol.
70679095	3.347103 11.797162 5.0116577 -15.81883 3.0404108 -20.022232 -4.5551925 9.964766 -6.0520897 7.31306 10.433095 -19.582851 -2.4803896 -1.8164768 -1.111691 -7.8363843 -2.271069 5.6341143 -28.778955 4.0853515 -15.093081 -14.038379 -5.271008 -27.440435 -10.920601 15.988851 4.012703 18.834564 -10.66822 -11.893767 4.483697 -10.128613 -1.857192 15.261035 21.917042 12.696826 -11.79786 28.163511 -6.110851 14.328054 -8.365873 -17.403358 -2.938137 -2.9666731 -20.96203 -0.7896654 -5.072381 9.572991 -1.9178365 22.685616 16.588598 7.217463 14.761134 10.018401 15.862827 -13.156429 3.0865412 3.408281 0.5003024 -8.155681 -3.2733734 -25.353884 5.2965817 26.075144 8.302932 1.2554902 2.3539898 -0.19415236 3.5429094 -8.773418 0.030920997 0.64005816 -13.228938 12.446872 -5.0167265 -0.6588895 -9.786118 15.554059 2.2602022 5.8619466 -18.071861 -5.309948 -0.38196993 15.299098 6.9609647 -3.80391 11.086459 6.9703274 27.870369 -12.594545 3.9663363 9.543916 9.791579 -2.736743 1.3922112 -1.9210037 3.9214203 2.7499948 6.994581 14.911461 14.820424 9.19467 -14.935119 -2.8796864 -10.045959 10.336059 -0.06075041 7.3918705 7.3755064 18.540695 -13.515185 9.93986 -14.286042 -4.301 9.114147 -7.155244 -6.819773 11.055424 16.335657 23.056875 26.512495 10.234239 -18.46757 -0.71887785 10.073612 -36.830635 20.621523 26.142128 -4.99459 13.767786 23.676065 -11.116252 -12.689025 13.534346 21.88147 -5.413586 9.582238 3.3967965 32.142757 2.2104316 -16.930035 1.7121379 4.210435 12.305288 30.432072 -33.22186 -13.12697 26.09404 -21.766895 2.029516 9.61963 -0.43321383 -17.316402 9.381376 -9.66613 8.211875 16.92811 23.886473 34.681213 -3.2638671 -24.648525 5.852574 -12.7978525 -16.355696 17.046322 2.5222208 23.908503 18.962543 -11.233547 12.956099 7.9860525 24.017452 -0.32274738 -0.96460867 -7.10373 -2.4852617 32.1444 17.02503 -27.629688 -29.446556 -1.5897307 3.8181357 -14.231238 3.8018925 15.304527 8.12923 -2.1469095 -2.70786 13.014785 19.044487 8.615865 26.924679 -5.337147 -1.3219028 0.20542559 6.447711 2.578574 13.860543 11.393435 3.0966935 -10.556117 -1.4274858 8.933695 11.623228 6.4974027 -15.9545555 0.41176724 0.21195368 2.2921796 3.5394702 -4.5129814 -3.731734 5.404975 -18.935616 -3.3705158 3.1173096 -14.015882 -2.0660324 18.395353 -10.842776 -7.613712 10.135134 -8.564965 12.011797 -36.179028 0.20730168 -15.006347 2.0654922 -11.840642 19.200876 0.47470188 5.1098037 -9.805424 -7.527093 2.7627504 -1.7394214 24.864656 0.67928314 -14.628121 -1.5949093 -4.607894 -6.920527 6.949581 -6.708793 12.930609 9.7091055 2.3974354 -9.055551 -9.559695 14.521234 13.181781 0.66121423 -4.1830506 9.607457 5.26313 -3.415435 12.220041 -19.375912 -15.738533 -4.1434665 0.9566253 -12.886013 -0.9074992 -7.8214636 11.463508 -1.0266969 7.286476 -8.95572 19.078182 -8.028975 -8.965033 -8.205074 -0.7981341 4.363766 10.325632 27.795942 -6.8561854 -8.586399 16.821991 -5.7252684 -10.445847 -1.9775891 -5.590686 -1.6545924 23.43642 5.039936 -2.012611 -1.8587421 18.213463 13.351091 17.34154 3.213123 19.91808 -4.0803685 6.6685824 -20.180872 8.282601 -2.1062725 11.464822 10.391076	N-(2-hydroxyhexacosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
91860979	-5.133362 7.534025 3.8364213 -1.0784256 0.6664356 -24.48188 3.4105034 -1.2905903 14.636562 5.8588123 -0.26936635 -5.638447 -11.311356 6.3960824 5.956739 -2.218147 6.8716507 -11.836786 -29.142382 13.354591 -7.413101 -21.268974 -14.007052 -6.198353 -10.559843 2.8328547 3.991444 7.7615204 2.2984498 -9.268559 3.2882917 -2.6987462 3.7989326 11.38882 20.38274 1.5627041 -6.2066326 12.728291 3.4751456 0.9322666 -12.816804 6.3261623 -1.8321171 1.0998806 -4.465907 -0.9361621 -0.8721296 8.141765 -1.2617812 26.405794 9.536413 -3.7607028 12.9894285 2.1028795 20.379892 0.3957451 -4.6479897 13.24732 -4.005087 -2.4560184 6.646803 -8.699333 2.6651556 6.643341 -8.949763 1.3872166 6.8403115 5.173245 -0.60622025 -9.256445 1.5836359 5.5590634 -15.918647 5.0309973 -0.46410745 -8.136417 -22.515125 12.951858 -0.13802806 3.5494509 -14.570392 -9.502837 -7.3670883 4.5345397 7.5768485 -4.285001 10.684147 2.5611851 10.554415 -3.893043 -2.968852 0.44283998 0.13168016 6.625098 -3.326817 -4.2689204 11.849802 3.1143682 0.5713455 -5.100363 12.517616 -1.7895625 -17.22983 -1.0462455 11.489663 4.316517 -3.0736237 0.62558097 1.7572235 7.7756777 -10.490589 6.9279675 3.0092118 -1.9362211 17.762896 -12.256903 -4.0079455 7.937043 12.569398 9.76214 10.611275 3.7994857 -12.642929 -5.252686 9.095725 -24.01379 21.812351 10.655694 -15.801583 11.282049 0.34856135 6.8441453 -17.683504 21.69162 26.1752 4.6530213 5.367838 -4.3910317 21.622158 17.648315 -8.711044 -0.8452543 3.3423471 5.9571548 26.91783 -10.653866 -9.483578 20.702354 -16.081308 1.6380756 9.819437 4.8900266 -12.812774 6.424426 0.6512736 5.3769293 22.72818 11.764592 25.155619 -6.6268773 -23.945463 1.5523947 -11.51309 -1.3353034 7.2693305 -3.585555 33.58266 11.181848 -15.066868 0.08026588 10.721078 14.841996 10.194668 -1.2078009 -3.898058 -0.07125647 17.666183 17.514732 -4.7032676 -3.1556835 -12.701946 2.211509 -12.868365 0.8636312 1.2956055 -4.3347373 1.8803232 -9.038652 4.105013 -0.8714063 9.46164 6.630891 4.259363 7.328735 2.013505 8.090927 2.734287 1.8105035 3.2753491 2.7564528 -0.50321704 -2.668211 6.5540447 16.956705 5.2953887 -1.058286 -1.4932034 0.7996198 -0.37785167 8.835125 2.810757 -3.4888735 -8.438732 -4.276492 -6.051102 11.355976 -3.146423 0.0002374798 5.8595862 -6.4515843 -1.9094206 0.7162114 -2.4867437 11.827966 -5.5581107 -11.029668 -12.030315 4.579763 4.4703097 6.6166463 -0.4091518 2.820309 1.958529 1.1205618 -2.8477259 2.1918817 12.063017 -1.1803274 -17.23334 -8.223214 -3.4916666 -0.7571882 -1.3175912 -3.8183088 10.302757 2.4838924 2.7574935 -8.792823 -3.6438098 -3.3998547 5.0016623 4.666822 -7.2747416 8.322391 6.822509 10.501413 0.96533936 -17.43734 -7.24196 4.8721952 -8.380014 -7.2362556 1.8241699 -2.061927 2.2219214 -3.9420717 8.587731 7.482526 13.269932 -3.0736752 1.0320522 -0.17266934 2.6896966 1.9641335 17.748173 16.417902 -2.9174473 -7.9299774 9.493308 8.814862 -1.4288242 -2.6324663 4.2138124 1.327251 11.738479 -11.168976 -6.871773 -4.6222777 14.990465 4.2665334 7.8000145 -9.090473 22.028753 -3.0892506 4.4806175 -20.0736 -3.712202 -4.4908504 10.216394 5.300523	Beta-D-GlcpNAc-(1->3)-[beta-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyanosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
45266883	2.6889272 2.8804817 -0.68694365 -6.377342 1.436935 -2.2760367 -3.0366616 6.0155287 -2.9704723 2.5366623 6.735491 -10.0467205 2.3569057 5.220921 1.5456488 -3.2639134 2.7723174 3.3842237 -11.190213 0.041433178 -4.2597466 -5.677333 1.7059703 -11.285557 -0.042350926 5.4935412 0.67930174 10.410865 -5.7542267 -4.414871 1.1572907 -3.101396 1.7482152 6.3949556 4.582735 6.8443427 -3.9876204 11.275833 -2.0938215 4.210918 -1.324074 -6.686868 0.56432253 -6.581863 -5.9334803 -0.6047294 1.934189 0.23249832 2.2045393 7.7929688 5.991215 1.8383703 4.798776 6.594856 1.9578813 -4.400168 -1.0086074 -4.1380725 -0.44052038 -2.602189 -2.8411283 -9.113573 -0.034696624 8.976702 4.5014687 -0.41575494 -1.762372 1.7561607 1.0509603 0.24144378 1.0807682 -3.455274 -3.6200652 2.8716555 -1.97816 -1.5795035 -2.1312156 7.389253 5.7394714 3.904749 -4.0486054 -2.7928813 0.9652847 5.0988884 0.81365496 -0.088258564 2.2298656 0.049522698 11.399204 -6.0154977 0.64822817 4.426254 4.1848707 -1.8293709 1.5615487 0.98952615 1.9250323 1.939006 1.8401415 6.2560062 3.5862017 -1.7504785 -7.192081 -0.56913793 -3.9270573 4.592687 2.1583343 -0.8320415 4.141629 4.1666145 -4.671181 5.049271 -6.2443132 -2.5097272 3.1018608 -2.8059392 1.3622615 1.4173267 4.4404416 10.1488085 9.854676 3.75054 -7.153939 -2.453109 5.4210424 -12.865842 6.561522 6.3431864 0.08696557 5.6995506 9.935867 -4.498487 -6.653245 2.3608804 8.463549 0.1836825 3.4430857 1.9416069 11.726109 4.2464795 -7.371274 -0.25907826 -2.7794676 4.6876745 10.49626 -13.537604 -5.1423173 7.9581394 -8.986404 1.7010075 5.040219 -1.4473685 -12.139786 3.2911952 -6.0411015 3.3943284 6.3303933 8.685319 8.925491 -3.6101093 -7.56139 1.9647086 -5.405999 -7.2508197 8.676814 -0.2055019 6.7366424 10.167262 -3.0420809 3.5354426 2.0487075 7.20028 1.712644 -0.24504334 -2.1359985 -1.2998925 11.115041 4.7401147 -10.010918 -8.032017 3.4099793 0.50314164 -5.9487867 -0.9806123 6.8550367 1.692175 -4.366181 2.1738963 3.7654781 7.782266 3.4444165 9.394052 -3.1810138 -0.60353607 -3.1929073 0.1613972 -0.9432845 2.431244 3.8777132 0.34710544 -4.333469 -4.191689 3.4961002 3.3975365 -0.48316666 -6.313048 0.07534115 -1.3226143 2.758563 1.2800735 -4.620355 2.8836653 4.4288106 -6.3435845 0.6988404 -1.937402 -5.3138323 1.8403158 6.155964 -5.15672 -2.393302 1.1060475 -6.560016 3.546301 -15.338187 0.7618202 0.3786777 -2.3351214 -3.7003777 1.6721628 2.2904747 5.2763047 -3.6830451 -4.2605143 -1.5149326 0.74869776 6.5183163 0.63534343 -1.1998618 0.77722967 -0.09888101 -5.4106026 0.89227283 -1.796714 2.6401894 2.2070055 4.220967 -1.4562362 -3.2829218 6.2779217 2.89995 1.3588041 0.76738334 1.0746064 -0.6062421 -3.195084 4.9044027 -7.3769703 -4.537181 -6.2854013 1.1630794 -5.843851 -2.8038094 -0.91074365 0.4878523 0.89334965 0.82435644 -5.2413893 4.4526 0.7031176 -1.925935 -3.6229606 1.526491 5.6201773 2.3462567 4.2706413 -0.69580424 0.29146022 6.351076 -4.1593375 -7.7463536 -4.2667613 -5.7479534 0.48542854 8.545484 -0.08275759 2.8318202 0.21565716 7.205983 4.292009 5.700751 2.8602633 6.6865067 -1.402251 2.4108627 -7.9675183 5.3945837 -0.30259886 2.5641315 4.810007	5,6-dimethyl-3-pentadecylcatechol is catechol substituted at positions 5 and 6 (3 and 4) with methyl groups and at position 6 (3) with a pentadecyl group. It has a role as a hapten and an allergen.
25058172	0.12327122 3.7485294 -1.5309923 -3.5125883 0.17772245 0.7134399 -4.080615 3.5150642 -2.7826731 6.4858084 7.700685 -3.7067368 2.6587727 7.5764294 2.855687 -4.510285 5.5397334 0.032459497 -10.3408785 2.120333 -4.0575705 -3.4109042 -2.5536819 -6.0611086 -6.372409 1.268957 2.6739845 8.623384 -3.039724 -3.6617267 0.9356725 1.301834 1.2907559 10.515407 6.2339334 6.305875 1.7617443 2.9278316 1.54852 -0.75396043 1.9292065 -0.89852 -2.0822024 -1.3297735 -4.0456343 -0.63479054 6.9623456 -2.7256522 0.103830054 5.396862 4.068509 0.49189192 5.9292397 3.03232 4.189476 2.1007705 0.40990174 -0.40093356 -2.3804934 -2.4087844 2.2606747 -3.0710185 3.5854526 5.9163327 -1.9786365 -3.098807 1.7126014 2.3443348 -0.6874768 0.55997187 0.25707492 1.2514046 -8.363551 1.8054125 -1.4600976 3.788401 -4.595721 1.3145418 4.210979 2.4248517 -4.0777564 -0.23056442 2.314965 4.0667763 -0.70916855 -0.10881263 -1.1290879 0.056064382 4.290727 -3.340061 -4.198275 -1.0868518 3.0555177 2.6364975 0.9312395 1.1781911 1.19325 1.5336509 2.6210558 3.4118948 0.43194053 -0.059616834 -0.91634375 0.50686276 -0.9337846 -0.17949373 -2.013564 2.2766361 1.6911627 6.7559342 -7.469797 -3.8811624 -8.556136 -5.0696106 0.47643733 -2.4596643 0.93720776 3.673582 1.5561247 6.9323654 3.9121897 -0.64450437 -1.3970369 -1.7875347 4.795856 -5.6692615 11.320672 2.526717 -3.1699896 7.4700036 4.712068 -2.0568812 -7.0610933 3.5364304 3.379411 -1.1976941 -1.9925455 0.7580162 7.211404 5.386714 -4.7910895 -4.774715 -0.88329864 6.750466 3.3084137 -6.536443 -4.679674 5.672069 -10.391298 0.94593006 2.281935 -1.4347872 -8.533466 4.1231537 -1.7498957 -2.6542885 0.36009106 2.5329273 4.655432 -6.088501 -2.2798064 0.7121455 -6.9061575 -3.6808944 2.5273077 -1.2387577 3.523509 7.310705 -1.8085381 -1.6496812 1.0423435 -0.0033983537 2.004495 -0.93714094 1.3138956 -2.9668543 5.4640446 3.393764 -2.4785862 -1.1992457 3.6134672 -2.8913686 2.0417922 1.7619029 3.6802413 -0.08547306 -1.6244378 1.2614698 1.0251954 -0.18560734 4.739851 0.71246415 -1.6568587 -3.2210119 1.8999497 1.6727177 -3.3959744 -3.6144094 3.8373363 -0.79085547 1.0865006 -4.0517383 2.459938 3.091328 -4.321694 2.3582702 -2.0255566 -0.080966875 6.2143264 -0.69138265 -0.73029137 6.0142746 4.1597514 3.5211332 2.8705895 5.35085 -0.052995063 3.7186358 -0.54656446 1.575985 1.3008498 -6.1760283 -4.246218 0.9434781 -7.737062 0.32680184 3.3319883 -4.5356884 2.5133705 0.18283409 -2.8007414 3.5601528 -0.87682116 -4.7239494 0.98247844 3.5034866 3.057609 -1.3769928 4.078493 -0.9150553 1.8744829 -0.37233168 2.4313903 -4.590761 -0.11682255 3.1229882 3.549824 -0.46417361 -0.9938139 3.1896036 2.948263 3.340458 6.856294 2.4817517 -3.7991607 -1.7890918 4.1038 -4.2497807 0.59266865 -1.9949778 0.56485355 -0.241166 -7.64931 -0.19243817 -1.8433366 2.29734 2.7363133 2.5055223 6.230917 2.786498 -0.37906334 -0.8995979 3.8720863 3.4918692 6.7421327 -5.4027896 2.4133432 1.1473525 2.4110026 -1.3059471 -5.203592 -2.2335787 -2.8466809 3.3243241 5.0784807 0.65127957 0.1956479 -1.3532488 4.118855 -0.40302438 4.4753284 0.35966474 4.2927194 -3.5526788 -1.1290919 -4.2690244 0.511372 7.0537624 -1.0499679 -1.5435925	3-(4-tert-butylamino-6-methylthiol-s-triazin-2-ylamino)propionaldehyde is a diamine and an aldehyde. It has a role as a metabolite and an antifouling biocide. It derives from a hydride of a 1,3,5-triazine.
11212172	-1.628614 7.219594 -3.798254 -3.0934486 2.3348448 -6.1152363 -14.770174 1.4095342 -5.652751 3.4623768 11.767373 -7.899656 0.27691293 11.134128 1.2060876 0.6073419 8.016523 0.09396867 -15.377456 7.571823 -10.480182 -1.7424537 2.8067517 -9.999433 -3.4325705 -0.24135491 1.2537117 10.277689 -0.9294954 -4.0840073 -4.191178 0.5444825 7.3096786 8.241424 -0.199885 6.2108693 10.042464 2.2455804 -0.17531453 -0.96825105 -4.7376847 -1.4481308 1.8207289 -5.754435 -5.4806056 -2.7101564 9.897197 -8.25627 -0.4206249 0.36179054 6.6066575 4.4353223 6.817257 1.6464788 -1.5081623 3.7126243 -4.6043863 -5.853754 -6.329544 -2.7287724 1.7248831 0.97768676 0.81043684 3.790629 -1.638869 2.034453 1.5420749 2.295401 1.7522237 2.7270827 0.9355416 5.555538 -0.82364136 -0.30429792 -4.4220424 -2.3180134 -2.075461 7.123459 13.070786 6.824814 5.788214 -4.5279217 0.4249917 -0.37238592 -0.008593351 -2.8305218 -1.0406325 1.6358522 12.034577 -1.6751459 -4.9091783 -10.614109 3.0381238 1.5048636 0.4834085 2.9222808 0.042583764 -0.4562239 -9.10131 3.9658535 1.9795597 -3.3873847 -4.999094 -2.9913318 -0.07968084 4.134795 0.9703131 0.44471368 1.7583803 4.7481227 -3.8038328 -4.7679014 -4.6936474 -6.8018684 3.57096 -6.1457796 -1.0125687 5.1017327 0.318807 6.6859856 5.9780674 -7.8853064 -6.188889 -2.9951608 5.2794 -6.559069 9.006526 8.381919 0.024543583 4.685665 6.051637 -4.29287 -13.99331 6.718163 10.477651 6.2632337 -1.2817254 -6.622774 4.0328684 5.532915 -0.91481775 2.3484004 3.8450642 6.213025 10.629822 -15.340863 -6.6869793 6.887928 -9.053152 1.9907002 6.8255706 -7.012022 -8.958114 3.9689317 -1.1669834 -1.8077078 5.996729 3.6572652 0.8936074 -6.8756804 -0.5530027 -1.1029106 -5.6321287 -2.9613793 2.181224 -6.1539726 14.717954 4.128712 -3.8785021 -3.1763277 -3.2455113 -0.17931099 11.38038 -1.8350545 7.770312 -6.467583 7.9531355 -2.407712 -5.745014 2.305864 12.124403 -0.74234957 -5.0381217 -4.2545724 9.591295 0.6953291 -10.498409 3.902979 -0.8432755 1.3727671 15.751225 1.2471213 -0.18039522 -6.404239 -3.4428449 -1.1237966 3.889334 -4.771495 -2.4703877 1.2393478 5.340052 -7.130864 2.6807606 1.1453985 -0.9222839 2.9286232 -2.4110546 -5.0777845 9.200248 1.2404593 -5.106955 10.11428 5.6035333 4.444924 9.684265 2.850051 -4.171955 2.468271 -5.912368 -2.252603 6.588496 -10.20966 -10.470556 -5.5229897 -7.6681232 0.59983027 4.943161 -5.7361135 4.725082 -3.0877156 5.6815076 13.734304 3.5593543 -3.0660696 -2.9701245 2.099 -1.1529027 3.3352091 -0.09005678 1.1043969 0.8990348 -7.3005037 -3.7914956 5.8662148 -1.4268214 -0.7492939 7.171247 4.2525167 -8.714753 2.2651176 3.8743794 9.552985 8.899295 -2.6416156 -10.185553 -2.1528845 6.1898384 -6.0576916 1.5882945 -9.056238 -0.55555665 -0.934052 -6.963356 4.1884346 -9.572577 -2.4854162 0.5757356 -0.08327226 1.4490098 3.8086205 3.903263 -3.4970913 4.249669 10.073828 15.527452 -6.0142465 2.4258451 5.6520624 -3.7055218 -2.3442934 -12.345636 -4.3134995 -8.394477 6.955067 2.81969 0.20287669 3.2044215 -6.235586 2.1611686 1.285238 4.0854244 4.828889 6.742849 -5.9421616 5.6134214 -4.6620374 1.382871 8.963482 2.906516 4.2208524	Gamendazole is a member of the class of indazoles that is 3-(indazol-3-yl}prop-2-enoic acid carrying additional 2,4-dichlorobenzyl and trifluoromethyl substituents at positions 1 and 6 respectively. An orally active antispermatogenic compound with antifertility effects that is a potential male contraceptive drug. It has a role as a Hsp90 inhibitor, a eukaryotic translation elongation factor 1alpha 1 inhibitor, a synthetic oral contraceptive and an antispermatogenic agent. It is a member of indazoles, an alpha,beta-unsaturated monocarboxylic acid, an olefinic compound, a dichlorobenzene and an organofluorine compound. It derives from a lonidamine.
21678235	1.9645019 1.1310201 -1.3142225 -0.55471563 -1.8133279 0.297763 -1.5736175 0.037878353 -0.20687808 2.317179 3.6616678 -2.6220603 0.10122805 4.632722 1.6306083 -0.08030829 4.426608 -0.23100848 -2.6597078 1.6441485 -1.191652 -2.919785 -2.3690305 0.25115627 -1.3483115 0.6754223 -0.30219638 5.041988 -0.43742055 -2.1655073 0.5974994 0.038509928 -0.37816143 2.3871434 3.1886866 0.3101083 0.11735958 0.7851778 -0.9340349 -0.41183618 -1.9936832 0.987284 4.700355 -1.9947782 -0.36787155 -0.3221895 1.0693632 -1.3129929 -0.7488763 1.4587746 1.8370929 -1.6108238 0.93962604 0.4295336 -0.52221674 3.47834 -0.8209395 1.873704 -0.97844774 -0.10274291 1.9041617 -2.3375545 -1.2641845 3.100539 -0.47440365 -1.0902404 0.5072844 1.9744512 -0.51526 -0.5433082 -0.93593216 -0.22896901 -1.592719 -1.2024775 1.7415781 -1.3764576 0.67699915 3.8929665 2.1125648 2.3872035 -0.81042814 -0.805439 -0.45130455 2.9443917 1.0546186 -1.7582498 -0.0036941394 -2.550506 5.059497 -2.0753553 1.1189523 -1.259043 -1.3764802 0.5549684 0.15757814 2.9381905 -0.72027737 0.89585185 -2.6096022 -0.7087489 0.67713904 -4.692768 -2.111242 0.20851956 1.7152216 1.524241 -2.1115856 -2.505904 -1.1877178 2.192 -2.167404 1.08298 0.30729482 -1.0035866 2.2130244 -1.3096715 0.14383528 -1.5682306 1.3078121 3.5426304 0.45159447 1.3653146 -0.87560993 -0.41880715 2.966504 -3.115454 2.6641655 0.1134809 -0.20411593 2.989015 0.4855877 0.7244102 -3.8054893 0.30588922 2.7616646 1.8793682 0.94849765 1.1829132 2.6857567 2.935859 -1.6573968 -0.11772081 -0.21917416 1.7387538 0.036283184 -2.155918 -3.2272534 1.7375292 -0.60153186 -0.017588135 -1.822811 -1.441905 -3.2115927 0.95490724 0.7088016 -1.0202895 0.7281952 1.3867034 1.2270783 -1.5610199 -0.31303015 0.6514817 -2.3341718 -1.1563568 -2.6654744 -0.0428956 3.058704 1.4525144 -1.4620981 -1.7129338 -0.09083189 1.7884185 0.037474792 0.08046151 -1.1729878 -0.6420609 -1.5834877 1.6052794 -0.7373067 1.1316243 -0.19593287 0.5687162 -2.6447399 -0.14588895 1.7143534 -0.3908476 -2.7925231 1.7183974 -0.79273295 0.9191999 2.4594316 1.3394035 1.4208558 -2.1046317 0.4261437 -0.039636508 2.4154427 -1.1693197 0.5702224 0.6869552 1.6253966 -0.10522367 1.700762 2.658401 0.40520495 1.4411064 1.7750729 -0.5554218 0.86334366 1.8852392 0.08027697 0.5026004 -1.311426 -1.5362056 1.7846639 -0.3482979 -0.16841708 -1.0382168 -0.07824247 1.0465189 2.3879304 -2.1248357 -1.577268 -0.73341954 -0.61994207 -2.0836303 0.49990886 -0.22148126 0.5749516 0.88488233 -0.20172524 0.7177242 2.0040329 -1.660356 0.41255054 1.0511465 0.28434446 -0.24842355 -0.80423766 -4.045579 -1.6655775 -0.61951786 -2.383792 0.9137676 -2.965824 -0.573754 0.7940809 1.753602 -1.3846807 -1.3326333 0.20403463 1.6233666 0.8591405 0.06976433 -0.42955858 1.714307 1.4867651 -1.1756008 1.016542 -1.5039791 -2.87141 0.7906003 -2.767363 0.31097412 -2.8576956 -2.076632 0.7079987 -0.15808676 1.8463088 0.64889646 1.2451655 -0.69630754 -1.1256311 4.6111045 1.7794887 -2.2038074 -0.19771463 1.8085899 -1.051921 -2.3434105 -4.413731 -1.6460248 -1.2691085 1.2686417 0.84692484 -2.2803373 -2.7766414 0.23548953 2.9003646 1.9897399 1.540521 -0.09044834 3.116456 1.2384434 -1.5087334 -3.663752 1.0872204 -0.81767744 -0.31311235 1.968048	3,3-dimethyl-1-cyclohexen-1-ol is a alicyclic compound that is 3,3-dimethylcyclohex-1-ene carrying a single hydroxy group at position 1. It is an enol and an alicyclic compound.
161597	-0.46632266 0.33205622 -1.364179 0.7608976 -2.999913 1.4752073 2.1954317 0.17332202 -0.0768455 0.06426172 0.75780493 -0.20217723 1.1807857 -0.35686848 0.950729 -1.1092151 -0.09494744 -1.2286437 -1.5184561 1.4103634 -1.4668424 -0.5345056 -0.7206056 -0.28262925 -1.8287065 0.06937774 -0.8261933 0.66518563 0.5513821 -2.2854903 -1.2192681 -0.18828773 0.80411625 1.542294 1.4173272 -0.28758502 0.24302354 -0.43078083 2.2162867 -0.24800184 -0.76361436 0.15218532 0.6694895 -0.74911803 -0.9023441 0.37048006 1.683975 -0.8000541 -0.70951355 -0.12393773 1.0958985 -0.17657097 0.04996709 0.39838964 1.2085422 1.3235314 -0.54224867 -1.0993981 -0.03312089 0.024077896 -0.1252085 0.2408593 0.07726706 1.2019236 -1.6748137 1.232983 0.7649196 0.07889969 0.026783802 -0.13105683 -0.4068107 1.2952025 -0.8539506 -0.34670675 -0.3931081 0.34661967 -1.0778632 1.0123856 -0.2801754 0.9210144 -0.5912053 -0.3331327 0.33888543 1.4604566 0.112882465 -0.64042634 -0.018649038 -1.3742235 1.4107774 -0.69992375 -0.20577517 -1.2359961 0.4455934 -0.21912038 0.15161294 0.3257568 1.5786599 -0.98549074 -0.6517706 -0.27842116 0.79181063 -0.62022996 -0.38567886 -0.09452382 0.5969221 -0.40550748 0.6386853 0.2344413 -0.85821277 0.95896775 -0.13477688 0.6594043 -0.30155998 -0.049954116 -1.2113343 1.0028816 -0.22258902 -0.37212524 0.68815315 0.60707253 -1.6084145 0.112152494 -0.71764666 0.24494264 -0.94751537 -0.68043315 0.30675393 1.0406083 0.122354366 0.27953804 1.2370533 -1.1183063 -1.7405541 0.098837584 0.4476253 -0.22343993 0.7195012 -0.69405705 1.3388386 0.34352225 0.28904462 1.6325524 -0.025066387 0.6173391 1.9074513 -0.8562419 -1.945862 1.4268924 0.16752677 -0.057231784 0.783803 -0.5431639 -0.9279648 0.48255765 -0.72467184 0.5862244 0.7836108 0.72977954 -0.5739584 -1.1246963 0.1812278 0.07805185 -0.57865274 1.3402418 -0.29616857 -2.2443295 2.3627849 1.4748752 -1.4129347 0.98199004 -0.19092333 0.040419593 0.09497051 0.68957543 0.69430476 -0.1372723 0.52739996 0.19281825 0.33103815 -0.18836829 -0.08118346 -0.13806054 -0.69731706 0.1751022 -0.6888698 1.0484931 -1.7655159 1.242403 -0.13096137 0.08681932 1.1087041 1.676477 0.67880416 -0.5378776 1.4998829 0.2796658 1.0818206 0.16342476 1.1546885 0.28240755 0.4611953 -0.39093497 1.6053284 0.91947556 0.03216728 -0.23192468 -0.58119255 -0.818453 -0.65840673 0.87913597 0.41430455 0.8108153 0.79919416 -0.10569628 2.0715084 0.27277112 -1.0175908 1.8700914 0.6165817 2.1996467 1.6496977 -1.5895599 0.4588042 0.059036 -1.688359 0.18442819 -0.45710367 -0.8917913 -0.057333753 0.46393514 1.2686299 1.6787288 0.4950012 0.36095718 0.18466428 -0.23217714 -1.0472412 1.357965 0.3773576 0.12580878 0.16098753 -2.1078124 -1.0253009 0.97100186 -1.3726459 -0.61431783 0.93403023 -0.39583796 -2.0745847 -1.151954 0.17061967 -0.3855044 2.3854942 1.3098762 0.6618158 0.9671444 -0.30973345 -0.31196854 -0.47450393 -0.7545284 -0.7480078 0.75770164 -1.5270374 0.4328691 -0.009719286 -0.92023504 0.3383258 -0.9936769 1.6113677 -0.45763084 -1.2266902 0.4889467 0.031016253 0.30512568 0.6812232 -1.6864868 0.38562202 1.0692362 0.6162443 -1.1921914 0.044206277 -0.51658523 -0.8504631 1.0406889 1.9836316 -1.1498868 -1.4341879 0.92615616 0.05068358 0.9182495 0.5149763 -0.9219048 0.68127346 -0.8508287 1.3367639 0.2265596 0.4572472 0.1593051 -0.37825084 -0.645349	Methylseleninic acid is an organoselenium compound that is seleninic acid in which the hydrogen attached to selenium is replaced by a methyl group. It has a role as a human xenobiotic metabolite, an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a one-carbon compound and an organoselenium compound. It derives from a seleninic acid.
5289452	-1.2581294 2.7083497 -2.5678096 -4.2409306 2.1169105 -6.9471087 -4.1909957 4.802295 -3.4480274 2.8295455 4.8305793 -6.8776913 0.5115912 2.1283593 0.87418735 -3.6355393 -0.8200269 -0.18398656 -8.069331 2.2891817 -5.44261 -3.3059688 -1.4420111 -6.438048 0.1942586 0.5351286 1.233546 5.899689 -5.104506 -4.6761265 -0.75294733 -2.036108 0.8076402 5.3236017 0.6552811 5.1958413 -1.0001125 4.404372 -0.363218 2.6124833 -0.39581192 0.043633603 1.3826569 -1.0715429 -6.391562 -1.3835386 4.0537806 -0.66056395 -1.8856755 6.206085 4.066899 1.4401213 3.3854458 3.6986015 0.42176944 -0.93867683 -0.73527336 -2.0319238 -2.5808213 -2.6831276 -0.16316497 -1.2283981 3.0090468 2.458633 -4.09041 3.1936455 1.358578 1.6242592 -0.23705259 2.0336297 2.1100671 1.3100286 -3.5312765 1.5731574 -3.0656524 -1.2165629 -4.9986477 4.0804553 5.908074 6.8695903 -1.8363154 -2.6030679 -0.2941669 3.5131004 0.4363852 -2.1294806 0.3741353 1.5050141 7.6935205 -1.1653293 -1.6560037 -1.6959417 -1.5392236 2.7021844 -0.6454932 1.2886261 3.504982 -1.7443475 -3.5171242 3.4221683 -2.002411 0.39228088 -5.184434 -0.5694958 0.7410709 -0.13169496 -1.3046896 -3.190107 2.0717854 4.1832047 -7.100896 -1.2477111 -3.9696662 -2.3201554 3.0376267 -2.43562 3.79224 3.102502 0.0055475086 8.02646 3.1862326 0.61083734 -4.5221896 -2.788125 4.255484 -5.762093 7.257857 5.0800943 0.30089813 3.4878783 8.022472 -0.70494235 -4.5301576 4.5361004 3.853155 -0.57214916 -0.23111257 -2.0187407 6.884527 3.3823547 -3.507359 -1.1886761 -0.25592312 3.2312992 9.16803 -8.054889 -3.756511 5.5189137 -6.637448 0.38915223 5.8427024 -3.4999108 -4.971376 1.3318745 -1.2885417 0.06306225 4.6597958 2.3082964 4.255228 -3.3661518 -3.9807055 -0.42222115 -5.858258 -3.0501196 4.280095 -2.787324 7.0914125 4.600248 -4.7186184 -1.0352433 2.053928 2.346101 3.4293432 0.4121319 0.33554718 -2.8962095 8.601163 5.355845 -7.1852584 -6.213204 5.268081 1.9892771 -4.1232133 0.34737977 4.156606 3.9137933 -3.6021948 2.0841126 1.3230447 2.792734 7.0650425 4.097708 0.6272512 -1.815643 -2.9478297 -1.6568174 1.9747169 1.9899306 0.88292426 -1.1394565 -3.1808789 -8.247558 3.1222005 4.779128 0.75706655 0.5099519 1.2937652 0.32465017 5.241487 4.4730134 -2.4846227 3.7214975 0.9097275 -0.22426365 2.3120449 2.2610567 -3.5657456 0.72354037 0.25785717 -2.1764174 -0.7203873 -2.3103075 -6.824152 0.9063928 -7.9515243 -0.7798686 2.0332897 0.45586747 -0.5083079 1.9972048 0.7473503 7.7446766 -2.6592124 -2.508936 0.37817898 2.2020924 2.5067363 0.46628508 -1.1364481 -0.25642103 0.7319164 -1.1629632 -0.7564256 -0.48298162 -0.5466846 -1.6865915 4.2625313 -1.4826146 -4.164417 2.3955262 1.898537 4.067523 2.775019 0.9778918 -4.5736203 -1.2481403 3.4215975 -3.89308 0.42813626 -3.4604852 1.4152478 -3.844578 -1.6779037 1.7512475 -0.6193516 -0.7605766 0.84273434 2.14895 2.2526937 1.9037102 -0.5798187 -1.4725809 1.553526 5.4626713 7.252913 -2.356761 0.8448391 1.9008608 2.7203157 -0.74210376 -6.765375 -4.460361 -2.4482684 4.2050557 6.6991057 -3.3858984 3.6329794 0.8017814 5.255353 0.44638002 6.9449205 -0.6244242 5.884426 -2.7854521 -0.29217917 -6.0318127 1.13554 1.7120304 2.6224067 3.445061	P-Ts-L-Lys-Me is a methyl ketone that is L-lysine with an alpha-amine hydrogen substituted with a 4-methylbenzenesulfonamide (tosyl) group and a methyl group replacing the hydroxy of the carboxylic acid. It has a role as a metabolite. It is a sulfonamide, a methyl ketone and a primary amine. It derives from a L-lysine.
5326965	-0.522107 3.848929 -0.41028 -0.9533321 -0.8120759 -4.8134584 1.8610852 1.8515859 0.9340872 0.46517706 2.543006 -2.8571088 -0.34589607 1.7583092 -0.55377704 -0.35473827 -0.09599055 -0.7459916 -5.8404827 3.8783593 -3.7730744 -3.4346006 -3.0672882 -1.9758562 -3.3689766 0.2032071 0.20162036 2.6588626 -0.8165599 -1.5921575 -0.27759665 -0.2978105 0.86296004 2.924103 3.3008478 2.5097048 0.38760608 2.138253 -0.44353753 0.8429818 -2.2379186 1.7346593 -2.2722785 -2.2878613 -3.957259 0.06239579 1.6634082 -0.020259835 -0.82490194 1.6262114 3.6241457 0.11038032 0.6033912 1.6092043 3.477901 -0.46337003 0.35560533 0.68664265 -1.5789489 -2.3748317 -0.071425065 -2.4879904 2.9904366 4.7874904 -1.9982859 2.0340111 1.4510161 0.67094034 1.9947801 0.36698207 0.06453192 3.1180978 -4.389513 0.81024504 -0.553534 -0.18568009 -3.6677828 1.6959125 0.07333732 2.3799443 -0.9075226 -1.4172359 -1.2110869 0.7009213 -0.42529964 -1.9623421 1.2411753 1.8626891 3.4041667 -0.2849855 -1.654199 -1.2826687 0.5310614 1.1525487 -1.3777071 1.4859834 3.229943 -0.6328732 0.4215449 -0.033759758 2.9263322 1.1991146 -2.6742551 -1.4617159 -1.276056 -1.4983228 -1.0813993 0.16793904 0.39287326 2.4022748 -2.269746 -2.6550744 -1.4012254 0.15699416 1.0294268 -0.51731825 0.08393504 0.65881157 0.8781081 1.537394 1.8742656 0.7469963 -5.2084002 -0.28032893 0.43254417 -2.4234214 4.860713 3.722142 -1.5003353 1.5003517 2.3623576 1.0446811 -3.9748628 3.0841622 4.3856196 0.052064665 1.9503648 -0.085616976 5.990662 1.4079698 -0.8065512 0.23226756 -0.7082062 1.8005126 5.0374484 -5.0752983 -1.7176131 3.9251418 -2.4690356 1.1438903 2.0953047 -0.16138175 -4.8377504 0.7479408 0.6755115 1.648612 4.2645807 2.920004 3.5930219 -1.6861795 -2.4100847 0.5897316 -3.065087 -1.5305303 -0.1522748 -2.6600363 6.262599 1.2965697 -2.9485404 -0.60680264 1.5551989 3.2674909 2.4984658 -0.3635574 -1.0764284 -1.6002902 5.765409 2.3929756 -0.5554714 -1.6764154 -0.057155818 -1.0227914 -2.6604338 0.6252857 2.7512455 1.2517734 0.253726 -0.13243994 0.9888554 -0.027664058 2.7815626 3.2886498 2.5991817 -2.318639 -0.24824536 0.90444994 2.4762635 0.2801496 -1.4118749 -0.9695655 -3.266861 -0.012337923 2.90196 3.0682678 0.84815085 0.90206313 0.9134534 0.73681015 2.3306165 3.1344032 0.86612135 -0.66561747 -1.503993 -0.12019412 0.7201073 0.7757216 -2.110856 2.0626125 4.327907 0.4265831 -2.1933124 -0.675724 -1.6061561 2.727752 -2.4933872 -1.7539077 -1.7259777 1.9090543 -1.5124639 0.76348 0.8290986 3.0848918 -2.3302803 0.41979545 -0.4126546 -1.0063053 1.8555461 -1.158049 -2.0034266 -0.7765643 -0.38173354 1.453292 0.09858427 -0.5025376 2.4353411 -1.1991477 -1.8267738 -1.0029744 -0.28782108 -1.043816 1.8796471 0.5755687 -0.5402093 1.0329162 -0.69035196 0.87346846 0.12569757 -2.536783 0.46045142 2.0970535 -0.7149845 -1.0217241 0.09045005 0.0139411725 1.3791523 -0.33680478 2.6314123 -1.0014441 0.56994027 -2.6164289 0.48825085 0.3909405 1.7024617 -1.1814399 4.057423 2.2611387 -0.68594706 -2.833694 -0.5577116 0.022407651 0.005672008 -1.5214438 -1.619811 0.69400346 2.1333277 -1.9458338 0.48102498 -0.48427778 1.0020844 -0.62238055 2.6934621 -2.8968542 2.2158215 -3.2870703 -0.95528555 -2.567462 -2.4492126 0.86702186 2.8133054 1.8439444	2-phospho-L-lactic acid is the (S)-enantiomer of 2-phospholactic acid. It is a carboxyalkyl phosphate and a 2-phospholactic acid. It is a conjugate acid of a 2-phospho-L-lactate and a 2-phosphonato-L-lactate(3-).
11141754	2.9206376 7.1669073 0.7121749 -5.6980104 -2.2514572 -5.470294 -5.469096 1.5242666 -9.025582 6.6376667 10.748204 -7.0314083 3.7672248 1.4097186 1.353517 -3.4002442 4.5675845 4.9353824 -10.640861 2.7576334 -1.2265377 -1.9444432 0.7119541 -9.317388 -4.935137 4.604205 2.2715538 10.917695 -4.975311 -6.000868 -0.11944115 -5.5928164 -3.9073377 5.10916 12.385162 7.58398 -0.30444753 9.00865 -0.5772084 5.707931 1.3796608 -8.11314 -2.226116 -1.6215835 -8.773497 3.0384896 -0.5549741 2.2538054 -2.7620943 5.3335238 7.413227 5.6425 6.924648 6.1898937 2.2631853 -5.1112976 -0.9183484 1.5342196 0.3816604 -4.741244 0.66019756 -10.331113 0.41514632 12.481886 2.5803723 1.0162797 2.7441905 -0.56569916 4.2211075 -8.40291 4.165263 -0.61968255 -4.4641633 1.6875539 -1.4938688 3.2109668 -2.9785967 8.167139 4.730956 2.8049865 -4.3839326 0.6497289 2.8140366 10.222029 2.4981465 -2.0984912 -1.0079405 0.31294662 10.700183 -7.4725833 1.6789521 2.8551404 7.3367796 -2.6385393 -1.6277034 -0.22816876 -1.3292646 0.8218858 0.96791315 3.2679837 3.8712287 1.0316198 -6.0925913 -2.5321338 -6.5601654 5.2790184 -1.968617 2.0144138 3.864856 6.8632045 -4.672625 0.29354292 -11.216293 -4.7908936 -1.2472519 1.7102859 -6.925311 8.243199 5.9957128 9.124635 12.484806 1.1715548 2.681544 0.90352786 8.153162 -16.443724 8.506491 13.13522 -5.9865327 9.033301 10.147711 -6.806448 -4.9065833 2.5048778 7.933676 -4.9182096 2.5571294 0.24692051 12.139022 3.45293 -3.7481384 -0.19258988 2.3095145 4.903055 8.472533 -15.225665 -3.6253428 8.635421 -7.569316 -0.29503715 -1.4035568 -2.4737902 -10.957573 2.7249238 -1.6639454 1.3617393 1.2708712 8.466609 13.631591 -3.222506 -10.985366 5.3578043 -1.163323 -5.303545 8.586309 0.6120415 3.7832558 9.291672 -3.8892028 5.3090143 0.13738939 7.1791763 -0.023479313 3.20362 -0.9198791 2.2105274 11.780559 3.8544369 -7.2168884 -6.403863 0.8283602 1.9077716 -5.3217096 0.5773399 7.8890185 2.678607 -4.518351 -1.2493601 4.7135115 7.0858445 2.1801558 10.746484 0.41325724 -1.8975114 2.7709532 5.4040923 6.7545424 4.1507015 5.348198 2.2874274 -0.47921672 1.9417049 2.5485914 0.658658 3.3480666 -5.3042693 0.9144346 -4.5037417 3.3881938 -1.4623846 -2.6823657 3.170224 6.3442273 -9.029411 4.168789 -3.8254495 0.3223249 -7.1975346 6.236819 -4.8494244 -3.976416 9.410385 -5.6908083 4.5280843 -16.509415 4.783333 -7.7680287 0.104478374 -4.785929 5.566027 4.8018575 1.7326007 -1.0916616 -5.658414 3.7118652 -0.0008665081 10.101732 -2.7106462 -8.095498 -6.151202 -2.7489808 -0.79806274 1.9406159 -2.0962594 1.1471668 3.9136696 -2.5997872 -0.11911552 -4.9695034 11.197195 9.101847 1.706095 -1.5761707 2.5576837 3.280993 -5.534668 10.035026 -2.6932924 -8.134583 -4.763217 4.5520935 -5.0534577 -3.5087676 -3.5689692 2.352122 2.5613275 6.882687 -4.134377 8.579935 -2.9549663 -4.082482 -2.142081 -0.57969254 2.1323237 -0.6947254 12.033282 -1.2078787 1.2984723 6.927028 -4.835931 -7.5767775 6.472434 -2.2166054 2.1134605 7.588324 6.864561 0.9525501 -4.4401197 7.0143633 6.6644583 4.972774 1.1686761 5.5967374 -2.260322 3.1243753 -2.9340103 2.495116 1.1327109 1.0720906 2.5870633	18(R)-HETE is an 18-HETE in which the 18-hydroxy group has R-configuration. It has a role as a human xenobiotic metabolite. It derives from an arachidonic acid. It is a conjugate acid of a 18(R)-HETE(1-).
11966281	-1.3776383 5.399123 -1.470055 -3.2224104 -0.44421127 -6.609859 -5.0199623 4.023449 -2.4441414 1.227565 2.679623 -3.3217034 0.11850648 2.7317328 2.5538278 -2.7536662 1.3442938 1.2994913 -5.4983463 3.644561 -4.1320734 -2.4260244 -0.24623445 -6.816863 1.3315247 -1.4262443 -0.66012466 3.7482908 -1.7203377 -5.511479 -2.481055 -2.2729547 2.0607724 2.4992967 0.20787041 5.178685 2.7438145 1.9729592 0.24130666 2.8609364 -3.7300537 2.9692566 2.960628 -3.5737276 -2.566538 -1.232204 5.266111 -2.2620568 -2.681448 1.6229769 7.6755486 -0.010015027 1.9841907 4.1593966 -1.7258304 -1.5145864 -2.4903076 -5.3234215 -3.8796968 0.7932984 -0.14144841 -0.17643735 -1.3809174 0.934946 -2.6674418 3.913796 -0.34876776 0.9794266 -1.9663788 3.3495338 1.083606 3.3625495 -2.6634622 -1.055811 -2.5611145 -1.5460672 -4.7934713 3.6255946 4.90595 6.701609 1.3303763 -4.115328 1.4748051 0.771122 -1.6983953 -1.8589112 -0.39409468 -1.3280437 4.1953154 -0.29627445 -1.1033505 -4.8771906 -1.035369 2.3913796 0.0073687434 0.5370534 0.9678734 -1.5527768 -6.6922393 -0.8269373 -2.598965 -3.1447637 -4.1630845 -2.5905762 3.1315563 0.15453836 -0.9470811 -4.5224657 1.0072066 0.47127786 -0.39947498 -3.936404 -3.8521304 -1.7611465 5.0917363 -2.3747015 3.8928003 1.3702207 1.6037418 4.4421673 1.7229011 -1.995338 -4.2013206 -1.5341977 6.468517 -3.8368776 4.355151 4.6845345 0.93189853 -0.6788779 5.0512056 1.4170189 -7.2943707 2.449499 4.913955 3.7636647 -2.3566601 -5.5742607 1.9293411 4.6674266 -1.0897222 -0.834514 -1.873222 3.1152854 8.51625 -6.203508 -1.2141426 0.95721376 -3.3680925 1.8013203 7.297062 -5.252416 -9.4531355 1.3365324 0.5177033 -0.6568944 3.8257399 -1.3470116 0.347732 -6.312465 -1.8251761 -1.0011551 -3.1203213 -0.7940668 3.8995173 -4.214886 9.139008 2.6161926 -4.5317087 -2.3291714 -0.10223905 -1.9806986 5.806838 -0.33636975 3.4780424 -2.8777857 4.3834624 1.5710273 -3.4176514 -0.7100185 7.991888 -1.0314045 -5.802043 -0.7837712 2.143683 -0.06437647 -7.5152807 2.8759356 -1.6898229 0.41232848 5.9818597 -1.3898048 0.09916319 -1.6349701 -6.7401175 -3.1321588 3.6891072 -0.01825022 -1.229627 -1.227898 -1.7092304 -7.3619676 0.31584197 4.3192396 0.00198536 0.7531094 3.0905876 -2.863169 6.316608 3.26871 -1.4185796 6.166687 1.415982 1.5849805 6.4972844 0.03866356 -4.062847 0.46860325 1.341567 -3.0009546 1.6448915 -4.699351 -6.4548697 -1.7239728 -7.284472 0.70736915 5.0384684 -0.5631508 0.5285838 -3.0383914 1.5338943 8.584165 0.5638402 -1.7967321 -1.1615396 -0.29813278 -1.750941 -0.952466 0.9690184 -0.5299774 -0.030705731 -4.3232026 -4.0117316 1.262241 -0.5813178 -5.411461 4.0886083 1.2234521 -4.6912704 1.6717668 3.7395906 4.8232 2.802432 -2.129258 -3.321128 -0.048929423 3.985817 -3.8119423 2.00353 -6.276596 -0.9435597 -2.562147 -5.0582986 1.6349185 -5.4264503 -2.2119317 -1.148847 1.4976023 1.2221044 2.7014725 2.4163282 0.051428154 3.2374306 9.60899 7.8182545 -3.8751674 3.2500546 3.314156 -1.5461152 -1.1049412 -5.7138386 -5.706205 -3.1002307 4.9393578 2.5570421 -2.555787 4.090354 -1.2373524 3.031926 -0.7122124 3.9195862 0.9521836 4.519744 -2.6909583 1.4089948 -4.151599 1.821182 0.12799391 1.6528219 5.439646	Diphenate(1-) is a dicarboxylic acid monoanion. It is a conjugate base of a diphenic acid. It is a conjugate acid of a diphenate(2-).
25200879	-2.5308642 4.938111 -1.3648416 -4.011613 1.4937657 -8.242547 -3.246977 4.4336157 -3.822803 1.604276 2.1650693 -5.7294855 1.6479276 0.79436445 1.2507552 -4.0592976 2.1659455 0.9281934 -8.134375 4.430113 -5.443959 -4.2899265 -1.324822 -6.7427726 -0.37681565 1.0241458 1.7618634 4.9177113 -3.7962427 -6.2223105 -2.8585753 -3.5075636 3.04251 4.338279 1.4116452 4.2068496 -0.13844194 4.8564825 0.12226497 6.3565087 -2.6960003 0.6265334 0.8006898 -2.4850674 -7.112877 -1.2680907 2.612007 1.4709731 -2.4699504 4.815185 4.6402745 1.811817 3.2920299 4.23655 1.2682383 -2.0354488 -0.1613304 -3.6765225 -3.0307655 -1.7885686 -1.1670046 -1.1743466 2.5319107 1.8727578 -4.5207615 4.2441854 0.30610764 1.6097381 0.07937896 1.7438111 0.80327344 5.183514 -4.669174 -0.29701954 -2.7062092 -1.1494334 -4.297789 1.640313 2.764612 8.242835 -1.5143967 -3.8214815 -1.6481459 3.7689004 0.8123683 -1.4244533 1.6156423 1.4253461 4.182448 -0.13747591 -1.2983122 -0.19510852 -1.0428725 3.6455708 -0.36584145 1.0714629 -0.32823926 -1.1324444 -6.9828596 -0.32834578 -0.9514933 -0.47678536 -5.995179 -4.298483 2.1838858 -1.7672012 0.94964486 -3.7477062 0.14889762 3.9012847 -2.1813853 -4.7324905 -5.632913 0.01537098 4.1338134 -4.032811 5.7972927 2.9291828 1.5510304 7.0578265 2.479089 -0.9979388 -5.574795 -0.6188638 5.441011 -6.2934375 6.643354 7.4803967 1.1900737 3.225065 9.661108 -0.31481594 -6.8340344 5.133442 6.731262 0.70212317 -2.894436 -4.324432 8.028139 4.397727 -2.7337976 -1.1967512 0.97562206 6.5040464 10.312038 -7.9244246 -1.6100588 2.9241397 -7.360203 2.6124487 5.881392 -1.7845006 -10.042187 1.0714179 -1.2144601 -0.5037137 7.2258015 1.5712581 5.744412 -6.336386 -6.322645 0.8645672 -3.1266034 -6.279655 3.5629308 -6.3884583 9.247387 3.9749026 -4.140334 -1.0400802 -2.9962037 1.7732191 4.9076962 -0.19974446 2.485116 -4.080104 6.8052993 4.507351 -6.646015 -7.161915 9.422439 -2.4110172 -4.698852 1.1817954 6.561865 1.1280153 -6.275947 2.660694 0.5503862 2.7766771 10.325247 3.1792924 0.7760814 -3.418603 -5.904914 0.7785625 4.4339986 2.2248757 -0.23425871 -2.3846161 -3.232854 -8.12472 2.7642026 3.1277728 -1.6095876 -0.9078004 3.527371 1.3677222 5.7852426 5.122019 -0.3152691 5.5013366 1.3663269 -1.8453348 6.592645 1.2742163 -6.759872 0.11950389 2.008153 -1.9314055 1.0437006 -1.1955925 -5.971962 0.35723794 -10.168581 1.5425467 0.966073 -0.61551845 -2.4520981 0.3496274 0.43348646 4.0610547 -3.3422594 -2.5668778 -0.3364643 1.6339209 3.309033 -0.5744222 0.15293074 0.16656034 3.0211134 -2.0893424 -3.292157 -0.72912604 0.5188066 -4.9887133 1.7589551 0.33469832 -3.5573545 3.7297058 5.8400216 3.8454673 -0.87801623 1.3072402 -4.586841 1.1266258 6.6623697 -5.8416443 1.4494412 -5.291184 0.3244574 -5.805025 -3.795131 1.4850079 -2.6779969 -0.20554163 1.2258427 2.3375018 3.4956477 -1.0348706 -1.0728648 0.467681 3.2775822 8.557998 8.070636 -2.0870612 1.3552551 2.0256014 -2.0755806 -2.7735708 -5.647386 -4.096578 -2.815663 2.9992151 4.6284146 -3.5623405 3.2362812 0.28236032 5.1280575 -2.7279415 7.771433 -0.5726364 5.6106462 -2.8199902 0.33180708 -4.130641 2.6288853 0.72850317 4.0142345 4.5304027	N-(indol-3-ylacetyl)glutamine is a N(2)-acylglutamine that has indol-3-ylacetyl as the acyl group. It has a role as a human urinary metabolite. It derives from an indole-3-acetic acid. It is a conjugate acid of a N-(indol-3-ylacetyl)glutaminate.
16081932	5.205239 8.655352 2.942876 -7.1679964 5.0979815 -7.552137 -3.3867881 6.8812346 -5.0506473 5.878354 10.677604 -8.879299 2.4702153 1.8381733 -0.118608296 -6.280128 -1.043887 6.292372 -16.40109 1.5981176 -6.253023 -7.4755135 -1.7845311 -12.475684 -7.970082 8.604724 -0.28061908 13.397672 -7.5578537 -9.9172535 -0.08032804 -6.8657923 -3.3501165 6.932399 11.730844 8.762384 -3.829174 18.793808 -2.4378178 6.7486677 -3.7368174 -8.08836 -3.669822 -5.011312 -13.645211 2.7323961 1.4576538 1.8568919 -0.7860704 4.2654257 11.642254 2.2753243 9.742688 4.1626105 8.635273 -9.736333 1.3065739 -1.0623838 -2.3838222 -6.8801646 0.04464926 -13.494327 3.7944474 15.0012665 5.4518003 2.1086464 1.9045285 -3.782963 7.0037246 -4.5777807 0.36565572 0.67690456 -7.977603 7.4114447 -1.4326298 3.5391397 -7.3857903 8.048238 3.3916693 5.18676 -7.172233 -1.3302845 0.4433791 7.4875884 0.9804411 -1.2070372 6.939395 5.806257 16.69376 -6.5552826 -0.3184045 5.984108 9.120088 -3.0696542 -2.916568 1.3579721 6.015188 -0.6107031 7.7998443 8.153095 7.6993256 5.593548 -5.2197833 -1.474004 -13.013789 4.1666584 1.1981226 -2.812547 6.3529177 13.579001 -8.542068 2.4983203 -13.763873 -2.3530293 5.418378 5.2592263 -4.33815 4.674694 7.373529 10.013397 16.47047 2.2710886 -9.085456 0.49756724 6.023298 -25.13515 13.618882 17.39808 -0.04255069 12.302925 13.488658 -8.7340145 -6.930205 5.771085 10.445918 -0.73535657 6.0800166 3.0620456 18.748796 2.450429 -8.0236025 1.7104138 -0.046330333 5.846251 16.757519 -19.528635 -2.5263042 16.015394 -12.314664 1.3334391 5.1397367 0.38980705 -14.324387 2.6005821 -6.021415 6.5653324 6.2720504 15.197611 20.631752 -2.6305802 -12.802825 6.557629 -8.811786 -9.360249 12.20586 -1.3065306 7.7741275 12.789601 -7.39978 9.934271 9.284939 14.560901 0.5394864 2.011721 -2.820263 -0.7707299 21.718672 6.521984 -11.170911 -14.400575 1.2263769 3.2549324 -7.5796514 -3.58017 9.297841 5.1581235 -4.791516 2.3443627 4.6804733 9.023946 5.8346486 18.579542 -2.0164073 -2.3099349 0.22815034 1.3733221 2.5121584 7.8850574 3.8281956 2.5558236 -9.226601 -1.8068323 4.3467298 3.9252868 5.528865 -5.225737 0.42066565 -1.2326872 3.0328524 3.1860135 -5.4999504 -1.2861699 3.924696 -9.98284 -2.3892431 0.21128617 -5.2410665 0.42519557 14.208352 -4.1714253 -4.3444796 8.049184 -6.6675663 4.8084683 -21.422956 -0.9217264 -7.732011 0.25007397 -4.261373 6.8957415 4.3262267 5.6498117 -5.1009564 -8.00003 3.8971019 0.11472157 15.098966 -1.9663731 -8.251839 -2.160836 -0.78393203 -1.2481933 4.9871454 -5.783447 6.558351 3.780888 0.36682284 -1.0649271 -2.5489168 9.797761 5.8943644 2.9231386 1.4586056 1.6251802 1.720184 -3.022669 7.4502425 -9.628347 -7.791411 -5.7856407 5.0635886 -7.1701164 -1.3092265 -7.623192 10.967953 0.021617219 2.148417 -7.2991223 9.33611 -4.9947047 -6.0343633 -2.0735922 4.2773747 1.3616519 5.5990043 15.61087 -3.558846 -7.6517453 8.455247 -4.8498735 -3.227542 -2.04621 -6.406719 -1.2879143 11.221504 3.8251626 4.1916423 -3.5098772 7.201615 5.174911 11.357451 4.25409 8.829517 -3.8605883 7.709439 -8.969061 0.15214667 4.461923 5.439354 7.4387074	1-O-oleoyl-sn-glycero-3-phosphocholine is an oleoyl-sn-glycero-3-phosphocholine in which the acyl group at position 1 is (9Z)-octadecenoyl (oleoyl) and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine (18:1/0:0), a 1-O-acyl-sn-glycero-3-phosphocholine and an oleoyl-sn-glycero-3-phosphocholine.
91846503	-3.6179183 8.805709 2.9555902 -1.1900332 -1.1264815 -26.968647 3.6894102 -0.32644358 14.704604 4.9447455 -1.9926131 -6.029618 -11.748707 5.531353 5.137201 -2.9798682 6.2576113 -10.200172 -27.185698 14.01091 -7.769211 -18.33501 -12.730948 -7.5047407 -9.707528 3.2133963 3.5127604 6.916642 1.0775638 -6.2737427 1.6143454 -1.08558 5.1639185 12.502782 19.86549 2.0937192 -5.7357597 11.65091 4.398338 2.4907296 -13.897256 6.572343 -2.3973217 0.8309959 -4.2288685 0.13539115 -1.3521045 7.718135 -3.3276737 24.981781 8.911718 -3.0720608 11.471981 3.1209736 19.059673 1.910182 -5.407367 11.914201 -4.1698995 -2.5168567 6.3653135 -9.09812 1.5857075 7.022359 -10.263782 1.6513144 6.38778 6.3476048 -0.49890608 -8.107522 2.301453 6.4811 -13.944598 3.7548034 -0.8223444 -10.324099 -22.13991 13.186879 0.48751673 5.036306 -12.082967 -11.272363 -6.819949 5.309298 7.8680654 -4.5982757 8.259978 4.424205 8.506217 -3.2676008 -1.888606 -1.0852747 -2.2315814 6.9921594 -2.9742715 -5.965321 10.319301 2.8939188 -0.47511375 -5.8538103 11.403072 -2.814668 -17.075138 -0.87563044 11.517545 4.732603 -4.024299 0.26993912 0.8702206 5.5365257 -9.266582 6.7105927 4.1668625 -2.2519739 16.352043 -12.670028 -3.7881474 8.778478 12.766336 10.621285 10.615373 3.5495625 -12.801532 -6.743231 8.472541 -22.477736 21.066132 10.833739 -16.694508 9.552655 0.11896816 5.687881 -15.554543 20.03689 27.146152 5.534148 5.923181 -3.5896993 21.38814 16.448133 -9.0662775 -1.494096 4.640608 5.896816 26.890982 -11.528029 -9.975446 18.90515 -14.358015 2.712847 10.449352 3.7961311 -10.494775 3.9084532 1.3145441 6.9731393 23.768173 10.296025 23.225267 -6.255419 -24.512257 1.4039116 -10.037972 -0.44593403 5.996194 -4.895772 36.134243 10.484755 -15.082841 -1.6853772 9.76487 13.382337 10.79055 -1.3042548 -3.7241066 0.84289324 17.04299 16.44477 -5.2719207 -1.7654614 -11.606122 1.7637885 -14.994818 0.17537497 1.7996093 -3.8100023 2.2186985 -10.043881 4.18137 -1.1502807 10.473051 6.380973 5.1316795 8.043707 0.30898118 8.147701 4.798807 2.141082 2.431877 1.4803846 -0.85036826 -1.5161856 6.663636 17.718151 4.920008 -0.3517158 -0.25532344 2.0498686 0.8343787 10.248756 2.4967413 -2.469465 -8.784116 -4.017138 -2.873765 10.179412 -4.1269045 -1.616061 6.3178487 -6.522525 -3.1664093 -1.5474298 -3.3609056 11.896827 -5.4608655 -12.008071 -11.16035 5.3107944 4.453421 5.742139 0.48618656 4.8614964 1.9313831 2.0277896 -2.567643 3.0185413 12.225035 -1.1913326 -16.30867 -7.4076834 -4.6180425 -1.7576164 -2.818312 -1.1645734 8.575921 0.7898809 3.062432 -7.7442913 -4.526367 -4.113118 6.1357017 3.9303591 -9.156473 7.9644423 7.537924 11.048372 1.857824 -17.999321 -6.0393524 5.23488 -8.646689 -7.692834 2.6639988 -0.36934265 0.7697731 -4.390266 9.262453 6.418059 12.6303215 -2.555139 0.63689065 1.2780532 3.1959324 3.286034 17.950708 16.272535 -2.9946513 -8.048565 7.1011076 7.921071 -0.8540041 -3.1609163 5.009827 -0.14614819 11.263758 -11.254206 -6.9219284 -4.333718 14.684313 4.267941 8.465144 -9.99184 20.737377 -2.9194686 3.0530944 -19.571777 -2.8218303 -6.651226 11.7590885 4.559597	Beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc-(1->4)-beta-D-GlcpA is an amino trisaccharide consisting of beta-D-glucopyranuronic acid, 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-glucopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides.
49852392	1.562247 2.7554991 -0.3212527 -0.2700851 -2.1896884 -4.770904 -2.9568896 0.53537035 -0.22892632 3.8109689 1.098066 -0.6986029 -0.29800963 0.6848099 0.83658004 -0.77199703 0.4118052 0.94237995 -1.5118604 2.6657214 -4.033691 -4.01439 -3.1950116 -2.372346 -0.7157625 1.5954424 0.47800484 2.178948 -0.3138495 -1.7103537 -0.9823658 -2.3844624 0.61233026 3.541988 3.7972069 0.74916935 -0.36430773 1.8307686 -0.47962475 2.006973 -2.2544985 0.018898465 3.56493 0.19082075 -0.10922754 -0.37386298 1.3129221 -1.0787563 -2.135402 1.3900344 5.5937624 -1.9118168 3.6519995 0.73025644 1.4601802 0.91678196 0.05272156 -1.1487744 -2.3464906 0.11933978 2.073341 -1.315617 -2.2610068 1.9043888 -1.8971668 -0.19821638 0.34393686 3.3210878 -0.33716196 -1.0030442 0.45531836 3.4491956 -2.458385 -2.4402914 -0.2794746 -2.641584 -2.1405315 1.325937 0.7276482 2.0187237 -1.2693416 -3.2405014 0.75683427 1.5537994 1.4952018 -2.966554 1.1520792 -0.016510978 1.4660586 -0.82723355 0.7696913 0.9613738 -0.54177034 1.5469611 -3.5364764 1.0418226 -0.61184055 -0.30169582 -2.3836985 -2.969781 1.0800761 -2.8333817 -3.6155677 -0.8213595 3.53382 -1.0191618 -0.37619138 -2.8771365 -1.4645551 0.977357 -1.3795347 -1.6987114 -0.5973448 0.39256856 4.7253375 -1.698445 1.2753669 -0.5368993 3.5127635 0.7635593 2.8731558 -1.7514935 -2.811518 -1.4728413 2.699202 -4.033131 5.556449 1.724127 -1.1742945 1.2022729 2.8990767 2.3608375 -3.2612555 1.1803045 4.800987 2.0782251 3.2738633 1.1147398 2.7456646 3.042484 1.2250655 -1.408381 0.21419969 2.9634645 3.335219 -0.7101393 0.39409664 2.6411858 -1.0428927 0.57407045 1.4700099 -0.12860703 -4.192394 -2.0087926 0.03555516 -0.30469817 4.373311 0.44639397 1.0791861 -1.6260825 -3.3713236 1.0389405 -1.6700934 -0.9014793 0.93194824 -4.049895 4.046332 1.4367492 -4.759753 -0.21700074 -0.86596197 1.4737406 1.8037788 -0.36359066 0.94735336 -1.1147819 0.36365852 2.191361 1.6118035 0.6527944 1.0322092 1.5094588 -3.1495552 -1.1964654 1.1068178 -3.4411187 -3.1660228 0.67048335 1.2676415 1.3473092 3.3949559 2.822169 0.32043034 1.3377407 -3.5343056 0.8766051 2.720992 -0.09029671 0.078775704 1.2902615 -0.69067276 -2.7910423 1.6371686 3.8468497 0.51852727 1.3681529 2.6599119 -0.75839037 1.410914 3.022142 0.38150185 1.0454792 0.68965286 -0.19437006 1.2628294 -0.0402575 -1.846568 -1.6395898 -0.46400562 -2.7413554 1.5365267 -2.241875 -0.71907157 0.98617345 -1.8820219 -3.2133067 -1.2706107 -1.0705377 -2.2497556 -0.5951296 0.026832134 2.1555772 0.7705729 -0.9378456 1.5999672 0.15889613 1.9424263 -1.2383316 -0.20000482 -0.8953688 -0.15308481 -2.1041245 -2.9660187 -0.06543464 -0.81531155 -2.9109957 -0.4228938 1.4424081 -3.139217 -2.4634094 3.4953523 1.2132595 -1.2303947 2.153274 2.100566 2.1075041 3.4856462 -4.5804787 0.981499 -0.28070813 -1.9857302 -1.1818163 -1.9632955 -0.93454707 -2.4547503 -1.1782131 1.0150143 -0.09556853 2.2200754 1.1554475 0.12918171 1.5860221 0.63284194 1.7885197 2.5486476 -1.3123286 2.3041883 -0.7331694 -1.8906498 -0.7340846 -1.6775178 -0.59115934 -0.923509 0.6281116 1.8736726 -2.7931776 -1.8513001 0.3219189 1.2035053 0.66391367 1.6285237 -1.015231 3.78528 -0.7072164 -0.7334146 -4.780032 1.2171715 -2.3059437 0.9314455 1.813417	6-ammonio-5-oxocyclohex-2-ene-1-carboxylate is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion. It is a tautomer of a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.
70678730	0.6913433 1.0272033 4.0280433 -4.292523 1.0681093 -3.8936303 -1.7375467 3.7495496 -2.7097814 3.3912408 5.6489906 -4.366313 0.8110912 -2.7004144 -0.9985666 -2.6353276 -4.403402 1.8916857 -2.0854983 -0.10987261 -6.456328 -3.6414618 -5.8654857 -6.594323 -0.78526527 5.5986533 1.4796597 2.9024763 -2.272415 -2.4207916 -0.26440167 -6.2494283 -0.3734792 1.8126702 3.031691 1.5285192 -0.6474266 4.3459306 0.25317562 4.172126 -2.888251 -8.360522 -0.9258598 0.11145247 -2.7377315 1.7815968 1.1781847 1.3946036 -2.8894672 4.1057463 5.836996 -0.21797143 3.96041 2.535141 2.9655972 -2.8103063 2.0408804 0.16028018 -1.7160674 0.47111356 -0.039118923 -2.23849 1.4577184 2.9091566 1.3138765 1.8730618 -0.19136876 -2.3118908 2.1935534 -0.25320554 0.63278246 1.1309656 -2.177006 0.41711295 -3.0115616 -0.24546328 -1.4649612 0.6722962 0.1399141 3.5695548 -3.331081 -2.328322 0.30736697 2.1109738 0.7731727 -3.455684 2.5916414 3.3933625 2.6181772 3.6542046 1.098244 2.1931648 0.52534914 -0.7911395 -2.8344235 0.8282638 0.16544391 -0.1784888 -0.36817062 0.7181796 2.3908284 2.470975 -3.5600653 -2.3982973 -2.1455836 0.08233473 1.0439222 -1.220595 1.98658 2.577055 -2.2926357 -1.694526 -2.7017066 2.2593546 4.1338587 -0.78729725 1.2382302 -1.104509 3.6162653 2.5516512 6.2599964 0.17264289 -4.516035 -1.4190965 0.6302828 -6.266035 4.406595 4.7757926 0.8421657 0.66321206 5.3732166 -1.3210113 -1.8439101 2.0822144 1.5966175 0.6472726 1.9906347 -0.77364135 7.369466 -1.6915027 -2.4857798 0.29576862 3.3695774 5.1490045 4.248831 -5.189055 1.082703 4.3421164 -2.6402516 1.9130079 0.6480851 2.4950898 -4.737064 -1.89846 0.73904526 1.3079674 5.4861107 2.5726802 3.817977 1.7523167 -4.381317 2.029972 -1.3672988 -4.7155075 3.5456035 -3.0825858 2.0130372 2.6634622 -4.548407 3.7071748 1.3182195 3.7668643 -0.7707257 -1.7936096 0.72942096 -1.8559564 5.1906843 2.2246816 -4.809532 -8.97953 3.9438603 1.3078494 -1.8167324 0.0037260093 1.944881 -0.2767905 -1.4580166 0.6712246 3.3984928 4.3509474 2.5763533 8.302398 -2.337141 0.4070207 -5.1219273 1.8792936 -1.2497796 2.235981 3.1127722 0.68139803 -4.9921165 -0.6636903 2.8078005 3.1736414 -1.1470654 -3.0556924 0.67830276 1.8615996 1.015687 2.9618764 -2.9854937 -0.18308614 0.59000653 -3.3801644 -0.3006948 -1.2928327 -4.3254304 -1.043698 3.4188 -1.099255 1.2861049 2.767224 -2.2670174 2.165951 -6.7033544 -0.9164798 -1.3837502 -0.21998954 -3.5960488 4.2816777 -2.767476 2.290616 -2.4245148 -0.82714313 3.626759 -1.9368398 4.8331137 -0.28323835 0.54943234 3.6584556 2.714308 0.54220176 -0.03005904 -1.656048 2.4514186 -1.4779246 -1.8898782 1.6384809 -4.306188 4.47929 3.2831712 1.8306723 1.5129851 3.3744848 -0.9670216 -2.0056694 2.4745486 -7.84049 1.2692437 -0.47139114 2.4471526 -1.259789 1.1781825 -2.495004 2.1184015 1.4545845 1.584528 -0.21447258 6.378293 0.20912255 -1.6128409 -0.075587064 1.4264616 2.569648 4.6067567 -0.60672545 1.3670118 -0.7694675 -1.3681073 -1.3070523 -1.2807727 -2.4059548 -5.2917767 -1.9506154 7.19521 -0.24807082 -0.6861228 0.90553993 3.4984689 1.465659 6.370991 1.7879171 2.2545893 -3.6737857 0.3914751 -4.054222 -0.04684773 -0.9147542 4.348778 0.7678709	Carboxyspermidine(2+) is the alpha-amino-acid cation formed from carboxyspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 10; the major structure of carboxyspermidine at pH 7.3. It is a conjugate acid of a carboxyspermidine.
17756586	6.36863 6.197887 -1.5517858 -4.0792584 -5.1457872 -10.283134 -3.9862053 1.115218 2.6915946 8.878971 5.3098617 -8.875221 -2.7745605 9.854435 1.4762797 2.40918 10.008725 -4.312101 -13.614554 7.059236 -8.827834 -11.439972 -8.216937 -3.4098752 -10.889744 3.193098 3.6310704 15.827995 -0.8140448 -7.361671 1.7194293 1.2580754 -2.0091343 8.751356 13.748115 -0.17975776 -3.0118248 5.579553 -6.501822 1.0989287 -8.053333 0.9593951 9.021925 -0.6268316 -4.566985 -2.8286424 2.9142041 0.97827476 -1.3532332 9.326541 6.5509934 -4.630594 6.891463 -2.0262966 5.4728546 5.3905873 -0.27376324 8.118871 -1.7251914 -1.9534492 6.9011717 -9.355908 -1.2506709 13.679579 -5.9776144 -2.8848548 4.558933 7.2500587 1.8566052 -6.092639 -5.2651615 5.715668 -9.3876095 0.833344 3.2399008 -6.6106167 -6.609915 8.794297 3.478012 5.117875 -4.847799 -1.5883793 -2.226465 9.638539 2.8435624 -9.797712 5.947827 -3.680325 13.618501 -4.628511 4.509854 -1.803943 -3.0748703 2.3426428 -3.7186787 6.04985 0.54966223 1.9182332 -5.2000446 -3.6960819 3.112495 -7.399555 -10.3615055 0.023024887 8.149366 4.4524565 -10.114488 -5.2189837 -7.1321907 8.914325 -9.781815 1.0927101 6.779147 -0.68386114 8.122286 -8.025454 -0.5770396 2.8033788 7.865715 8.688801 4.61288 3.1052048 -6.7479744 -1.9944792 6.719671 -12.848034 13.090866 6.3909507 -7.9883785 7.038055 5.325832 3.3552005 -11.721874 4.931584 10.9574995 1.2974327 6.26611 3.5859153 10.6414 8.197844 -7.756987 1.6502436 0.81336415 4.062315 4.8519936 -5.277605 -8.8133 7.6600995 -6.9842696 0.82064587 -1.6165025 -2.0207183 -9.448783 2.723017 4.817473 -2.8148215 9.82743 6.3515906 8.943852 -3.9147685 -10.83675 0.89168537 -7.185402 -5.3250546 -12.503963 -3.2054806 13.920925 4.7578135 -8.56459 -4.0899177 -1.2956907 6.691608 2.4219015 3.2338133 -4.2581525 -3.6089964 4.453191 13.151883 -4.488605 -0.04668808 -2.6567612 5.3189793 -8.508075 1.5689462 5.46947 0.7066188 -0.7629503 -3.344516 4.595605 5.45664 8.79504 8.9152 5.127108 -7.349926 3.170346 4.129639 6.9167085 2.1229084 3.3978775 5.153776 4.1792073 2.583814 6.5992494 8.620101 4.8767853 3.8993568 4.265825 -1.2671626 3.5572422 7.2500525 2.5355368 -2.4677353 -8.02845 -5.5324335 0.18342972 5.042889 0.9831804 -3.574288 0.34828365 -2.160083 2.5356164 -7.109431 -4.1848607 2.9768603 -2.1273797 -8.49012 -8.412357 2.7630763 -0.7314525 7.4740825 2.9448125 0.1254076 2.4384909 1.5559478 2.049244 3.3870363 6.7447305 0.7760779 -2.6537387 -9.031137 -7.804768 -0.21629547 -3.522052 2.8939426 -3.0405715 -0.5306988 -2.782139 2.9611952 -3.5152352 -7.287406 5.165836 1.8176781 -4.92822 4.1934443 0.9297966 8.437144 5.2406096 -5.6881623 -1.3533297 5.662534 -6.140318 0.4102819 -3.584704 0.95882386 -3.4557498 -2.7258098 3.595951 -2.7839036 6.447388 -1.7029278 -1.5121384 -3.1532927 -3.2469676 4.6016717 11.305539 1.2089149 -0.7693092 -3.8965747 -1.9789866 -6.353454 -7.5361323 -3.3866665 2.8433056 1.0051767 2.5765243 -9.701231 -12.100644 -3.2975743 10.670728 3.7937691 3.323331 -3.9350731 15.598382 -1.7598803 -5.791736 -14.825747 1.4332863 -2.9472115 3.942106 5.406068	(23S)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid is a trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 3alpha, 7alpha and 12alpha together with a methyl substituent, with S-configuration, at position 23. It derives from a cholic acid.
10311306	-1.0426189 9.215562 -3.8647714 0.32149786 -1.162331 -3.632796 -14.566 -3.1623569 -6.150076 7.3278093 11.462621 -6.460787 -0.914566 15.425309 -1.56285 3.7208226 12.2139 -2.415414 -13.462874 9.176231 -16.095596 -0.38226277 1.5706468 -7.2969255 -8.772719 0.026300184 -1.5724692 11.844838 2.3836153 -4.6064324 -4.956692 2.3143544 5.1956577 9.583049 1.4968612 2.308176 12.340336 2.54142 -4.444865 -2.3644807 -7.3036437 -0.016251981 5.6491976 -7.3796864 -7.580823 -6.3558164 9.40349 -6.675738 -1.1164795 -0.21935898 9.265255 3.043796 5.7615957 -2.1799116 -4.5909557 6.7122493 -0.60384756 -5.816275 -7.1691866 -2.1706557 5.0358343 -0.9247627 0.57535017 7.9610763 0.93032885 1.538004 2.4345675 1.679284 4.347058 1.6217755 -6.0417767 9.635515 -0.5711938 -0.8113853 -1.8855255 -4.523564 0.97924954 11.136836 13.140686 4.4288754 9.457105 -4.027941 1.36235 2.8493268 2.3541298 -8.166405 5.6142006 -1.7685316 20.438086 -1.7665708 -6.043117 -16.018597 -0.54586273 1.2977437 -0.72684234 7.3032546 2.3333886 -1.6528853 -9.861266 3.9893637 1.9432081 -6.4829073 -1.3590808 -2.9276304 0.74138844 6.6987233 -0.44714004 -1.1460805 -1.2321925 10.318987 -7.5741625 -4.115627 -0.65540814 -3.9951808 3.1374161 -6.5130806 -4.3404145 -0.6953779 0.85854506 6.0123253 5.0216894 -5.457918 -12.014541 -5.007687 7.4047737 -12.4180155 13.023804 10.984318 3.2675853 9.248925 8.047564 -5.975274 -18.808668 7.280921 12.275857 8.941849 0.2250594 -5.7224483 2.9290028 3.92226 -4.311769 4.4746065 6.723095 12.074502 11.613396 -15.302374 -7.980712 7.864025 -7.4513254 4.804806 2.251872 -9.929008 -11.751636 7.5684686 -1.7430587 -4.025064 7.319094 6.991188 2.1637297 -8.693498 2.5113053 -1.4597627 -9.052603 -2.1239996 -6.2713327 -4.4478774 17.266333 0.25883886 -5.0282073 -5.3509235 -4.8759093 -0.7755607 11.186679 -1.2377367 9.977234 -11.331456 8.124221 1.4500521 -6.748641 5.192212 11.194382 3.6419559 -6.236043 -4.0281687 13.843415 0.6658078 -11.673356 6.7074285 3.2755897 3.8211343 18.759008 5.257857 1.3426716 -13.663239 -1.7821234 -2.6224213 8.579979 -2.721546 -4.4672017 6.1732006 5.679769 -2.611122 4.9174995 5.035959 2.2978373 5.6259108 -2.2498713 -6.6282263 6.557956 6.488116 -2.845663 7.027195 0.34475237 3.0417325 12.224124 4.592372 -5.1504526 5.721826 -7.5789223 0.8993578 11.553078 -14.76306 -9.538167 -10.938311 -10.562685 -5.2829146 3.8469045 -2.354536 4.5523953 -0.972719 6.1041074 18.021969 7.951684 -4.3524737 -0.39148715 5.3107743 -3.674 6.5683827 3.2308283 -5.2663293 0.23737791 -5.6669917 -6.5996733 10.080695 -4.536589 -3.6096697 7.994151 6.4957485 -11.189846 -0.34090757 4.5174985 13.111676 13.053054 -0.713564 -11.755889 4.566816 5.3274493 -10.36975 3.3104196 -6.4688244 -6.936892 4.0183234 -9.131755 3.0778205 -11.553243 -8.021072 -0.4387174 -2.574109 3.9768996 3.2337575 4.7978735 -2.9514313 2.6024182 11.57464 22.647038 -7.947718 2.723187 4.6250577 -5.098868 -7.4824896 -16.927404 -8.215656 -16.171139 9.365949 6.856379 -4.863478 -6.1687727 -8.32123 4.23035 4.7634716 5.377149 4.410427 14.144992 -4.6109767 4.7580795 -13.181243 0.53432655 7.5863175 2.9059067 7.203252	Rolapitant is an azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-{[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl substituents at position 8. Used (in the form of the hydrochloride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is an ether, an azaspiro compound, a member of pyrrolidin-2-ones, a member of piperidines and an organofluorine compound. It is a conjugate base of a rolapitant(1+).
132472377	9.356763 4.579064 1.4177711 -4.512607 -8.44655 -5.9535184 -5.4302316 -1.3907602 4.9168286 11.3174095 13.060968 -9.549782 -3.956745 14.299981 4.4400973 -0.45737946 17.327398 -4.061064 -8.984892 7.2411566 -6.216009 -17.679295 -12.317077 1.4261397 -11.250337 4.8682003 0.07547147 18.466347 -1.5776186 -11.147688 1.7865168 0.4521901 -2.930768 8.169864 14.701736 -0.766839 -1.6862495 7.721821 -6.6832795 3.1344142 -9.965907 6.3109193 22.64429 -3.763153 -3.0109212 -0.46856672 1.4112676 -1.0679438 -5.887212 3.382537 10.731697 -9.185806 5.8548923 1.9985077 3.2057521 14.157838 0.53692824 12.036118 -1.7626296 -0.30527705 12.766165 -10.395627 -5.4980807 17.913641 -7.099349 -5.3669004 3.5041392 4.0414276 3.2555075 -5.929915 -7.0043807 0.40717503 -12.484196 -4.6568995 5.425212 -6.3550444 0.6030982 12.866484 4.177518 6.643089 -5.073924 -5.138596 -2.0090904 10.024914 5.0302925 -7.1193495 2.6643214 -5.05302 11.784421 -1.8637922 6.456405 -1.026857 -7.313239 4.950543 -1.6459508 8.43463 0.21529022 4.6369534 -11.170004 -4.711494 2.255306 -14.384357 -6.985263 2.1259432 4.842749 7.70826 -9.68145 -15.009386 -4.386946 12.271474 -10.610816 8.016674 4.252777 -0.43687633 12.044198 -6.044905 1.1771737 -4.409559 8.909317 10.813691 5.205656 4.8816752 -5.68233 -3.8867798 13.559505 -14.511276 11.391621 4.9068613 -3.4515824 10.037332 0.114293836 2.7300036 -15.277355 2.67785 11.934902 7.583679 4.7320747 2.5433369 15.679609 9.47643 -7.842626 -0.027432375 2.744883 7.166465 3.1572168 -11.323506 -9.199621 6.5912676 -2.6012766 -0.31846258 -9.009288 -2.163033 -8.567965 2.208667 9.424172 -0.5784333 6.325569 6.5362763 10.444513 -4.4475994 -6.606591 2.8040571 -7.773514 -4.263604 -16.859686 -1.315134 12.53087 2.7646806 -9.370988 -4.885419 3.677083 8.104547 0.13262664 1.1330742 -2.8338327 -3.628127 -1.2410388 10.4462805 -1.2730736 1.9425143 -5.781546 5.988468 -10.590716 0.8012545 7.2061615 -0.52780384 -10.157774 3.5720844 2.9492276 2.5553725 13.0062065 7.431131 6.540701 -9.098819 3.9808774 1.7855525 11.590095 -2.2669327 2.806746 2.7296288 1.2564832 4.476471 7.6521273 13.532405 4.3377857 5.364186 11.107866 -1.1672485 5.277795 8.968606 1.1532985 -2.5031729 -11.262364 -8.752358 6.397941 1.029502 -1.3606057 -5.2751174 2.6635513 5.8597836 8.534287 -6.3336883 -9.125934 -0.8838783 -0.58043516 -14.467458 -3.1900125 4.590839 1.4757619 10.114467 -2.213912 2.2612505 4.3587604 -6.4836817 4.0880127 4.559832 5.82829 -1.290511 -4.034654 -15.033508 -4.5236807 1.0474635 -8.640251 2.4076674 -8.153493 -4.706559 -1.1318183 10.927115 -6.1235447 -8.08925 2.9823513 3.2537124 -4.355161 1.2629 0.8401159 13.519508 6.9625845 -6.4686804 4.8850465 -1.907392 -11.020874 2.2952268 -7.685199 -0.33572662 -5.5387654 -7.87399 3.4577184 -0.9643614 8.379701 -5.994654 0.8712709 0.6568615 -3.3909256 17.766983 9.235266 -1.8785188 -2.1960158 2.9996223 -5.4969845 -8.044928 -14.506644 -3.8662357 -1.3236413 -0.8426454 -0.49394417 -8.036979 -15.118437 0.5944091 11.989978 5.427495 11.801667 -2.3877316 18.8599 5.6027193 -7.6716447 -18.085716 0.028516203 -5.413384 5.9442453 9.608	Gypsogenate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of gypsogenic acid; major species at pH 7.3. It is a conjugate base of a gypsogenic acid.
86583510	6.3031707 18.835249 6.3292494 -8.486065 7.3740993 -26.722532 -5.035132 16.502298 5.0185294 13.100278 18.138002 -15.62194 -1.1264386 11.678397 9.247158 -10.136287 6.9006143 -1.3150865 -32.732452 13.171146 -22.477648 -20.66237 -17.631702 -17.806463 -14.376809 7.292677 3.9347916 17.97038 -9.090985 -15.10244 -2.3351254 -3.3202896 4.087572 15.681136 16.260529 8.714957 4.7154684 17.95692 0.11433734 4.1193113 -15.249166 0.38678962 -2.7754974 -10.557151 -15.066932 0.46472666 11.943123 -2.1565013 -3.1500301 10.16893 23.505478 -1.4529909 14.011092 11.303809 17.091812 -3.282398 -0.08536735 -3.821002 -10.139077 -11.308661 3.7563002 -11.693958 7.9823875 11.070829 -3.2209184 -2.0951095 7.877312 1.5213459 3.610894 4.0758667 2.3666472 8.2011795 -18.52106 6.8384295 -3.4781244 -0.15525332 -20.412354 9.825782 8.592935 8.1427965 -6.077431 -12.686597 -2.08596 5.822361 3.053143 -2.416134 12.467621 7.8385777 17.580961 -8.894996 -4.7502527 -3.875627 4.5133777 2.7072866 -7.191745 0.80517507 15.314971 -0.9938183 1.4116331 2.7444818 9.415728 4.8653626 -13.124633 -2.5435457 0.16792327 -3.7559466 0.5191195 -4.522855 8.680125 19.79172 -19.47499 -6.6349187 -11.612247 -2.0968425 17.902428 -1.5683471 -0.62282526 -2.2974896 13.841572 14.420324 19.557575 -3.8405988 -26.38031 -1.9830868 14.693436 -24.12251 28.26212 17.837494 -2.2207851 19.479853 12.701929 0.7153958 -19.370613 16.30806 27.069374 4.741665 6.855541 -2.1065762 26.77964 16.839851 -1.7749094 -6.761831 2.9123812 17.561651 29.83338 -23.834787 -4.087524 24.162926 -23.480722 3.7403846 18.77567 0.13992774 -26.913055 1.2939457 -6.6000404 6.264555 19.802834 19.17366 20.166468 -13.41673 -13.305547 2.0370026 -19.89276 -11.582381 11.487268 -13.667807 30.168638 11.241797 -17.754366 -3.7577953 6.0817494 11.622298 14.434404 -8.282494 3.1348028 -8.073818 23.311832 9.467881 0.2277417 -3.4287648 4.492338 -1.1670369 -10.268148 -4.692161 13.017131 -0.7877719 -5.0805016 -1.7792153 2.1521046 0.5295227 17.124702 10.8241005 2.7139525 -2.5990338 -11.0562105 3.9141276 3.7154164 -4.4915147 -4.384114 -3.7556257 -8.411713 -14.552753 11.783643 17.403227 1.024356 3.6155334 2.3382194 -3.508116 14.765965 14.596866 2.611912 5.4157434 -0.32039154 3.8360143 0.97042555 10.75086 -5.2091208 8.569113 12.01433 -1.3565788 -1.2981609 -12.286538 -10.985482 5.7919116 -17.267847 -11.108349 -0.4100998 -1.6881166 0.2865796 -5.3634973 -0.29503348 16.848692 -3.945594 -7.261054 0.039655685 2.0392098 16.185064 -4.046402 -0.05712515 -5.255212 8.688436 -1.3598281 -3.25688 -6.524514 13.294174 -2.816177 3.8635185 -5.9755125 -3.8131323 -1.2252716 13.994952 11.026818 6.1985793 0.12207796 -4.715044 7.88733 5.451395 -20.086626 -3.9593112 -6.9344416 -0.6407111 -10.130785 -4.6940804 -1.1817822 2.2783294 -4.488771 5.0635424 4.748574 9.225799 -3.780198 0.70162004 6.0873556 14.022088 4.705718 26.118656 2.0080047 1.2768704 -10.407057 -0.11722503 3.5659716 0.23255986 -10.2799225 -10.927502 2.8984647 16.090435 -11.072789 1.6152097 -7.3882036 10.33287 -5.1170616 17.4424 0.5478258 16.093664 -6.8647256 4.3183303 -18.008078 -2.0904605 7.299063 6.619019 8.384875	3,5-dihydroxyphenylacetyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3,5-dihydroxyphenylacetyl-CoA; major species at pH 7.3. It is a conjugate base of a 3,5-dihydroxyphenylacetyl-CoA.
5283188	4.341864 9.795073 0.69642216 -5.679222 -3.077646 -6.090539 -6.897332 1.2984191 -10.853519 7.7260265 12.597888 -6.3868046 4.9884014 3.742286 2.9454982 -4.0325303 6.398097 5.5279274 -13.527934 4.296192 -1.415168 -2.8627717 0.2123831 -8.320115 -6.626443 4.9142976 4.1977205 11.784292 -5.128087 -6.5890913 -0.43209895 -4.950906 -4.2890797 4.9151864 14.151076 8.02858 0.5415603 6.9893994 -0.016686946 5.103395 2.1040199 -7.0355873 -1.5013651 -0.48858434 -8.141233 3.7474718 -0.19145912 1.5971555 -3.2252922 3.211025 8.021123 6.299233 6.3174057 5.9685407 1.3341147 -4.4342775 -2.7563162 1.8007667 1.291296 -5.2990975 1.0401258 -8.907678 -0.87238306 10.693836 2.1353524 0.692333 3.3360913 0.10788688 4.8137946 -10.263592 6.1543446 -1.0191693 -4.8773856 0.54259133 -0.97965646 3.2174728 -4.6457725 8.187727 4.3638115 3.203991 -3.4566512 1.2888587 2.9072583 11.082052 2.1125271 -1.7864047 -3.2599487 -1.6121978 10.258084 -7.4987006 2.99884 2.2973595 8.152198 -2.473216 -2.161861 1.0764166 -1.6338714 0.91099185 -0.38546962 2.9534233 4.500665 -0.27855012 -6.112041 -2.1257136 -6.0536613 5.870801 -2.7009168 2.2032094 4.0991583 6.0700536 -5.0206604 -0.40679026 -11.5925255 -6.0863547 -1.5897645 1.7070056 -8.479744 8.533884 5.6832085 9.395375 12.435072 -0.14665553 4.3337135 2.0076694 9.487106 -17.438675 9.451686 12.890854 -6.173074 9.28579 9.382979 -6.071795 -4.5764194 1.7753061 8.248036 -5.792164 2.8436239 -0.097335294 11.954267 4.1372647 -1.9366269 0.34845996 3.6460712 5.3492045 8.400451 -14.839747 -4.001046 8.351712 -7.23873 -1.8936261 -2.048661 -3.2948737 -11.000872 3.3815627 -0.6569098 -0.16379897 -0.99744797 8.945268 13.519801 -3.069977 -10.46095 7.3879375 0.29303467 -4.6972795 9.161257 1.0583166 2.8774781 9.844167 -2.5353563 4.7733088 -1.3127104 8.538805 -0.5126572 3.569931 -1.4994718 3.4541698 12.067026 3.307985 -5.437655 -4.275367 1.3655016 2.3249288 -6.9098134 -0.59593076 7.142837 2.7585642 -5.346095 -2.415064 3.9328544 6.6465673 2.8576941 10.426811 1.9810369 -3.3356411 4.374214 6.701064 7.770688 2.9987514 6.3918395 2.3772507 1.8695447 2.6820748 1.3628662 -1.0425684 3.4583354 -4.53558 1.1858475 -6.647794 4.7020564 -3.2923536 -1.717753 3.8598037 7.9679184 -8.500545 5.2172246 -3.8972316 1.6838578 -7.663965 5.741773 -4.200146 -3.2688198 9.497829 -5.404305 4.105722 -14.747775 4.9708767 -8.616856 -0.46992058 -4.2063427 5.836977 5.288168 1.7879653 0.6609735 -5.015837 3.7654161 -1.4700466 7.6051593 -3.968011 -8.282895 -8.757446 -3.95514 -1.684064 1.6605585 -3.7204611 0.16981433 5.211864 -3.865435 0.063777894 -4.7471323 11.021545 8.987536 2.5076175 -0.8915873 2.6233208 3.8826208 -6.4471607 10.446476 -0.856372 -9.440521 -5.700045 5.4238977 -5.307179 -4.8986745 -4.2650666 1.2644002 3.42565 9.458508 -3.4199853 8.300834 -2.5904112 -4.7146163 -1.9522384 -0.4774931 2.0153708 -1.3117322 12.358149 -0.62001854 3.238464 7.1537247 -4.965659 -8.045442 7.8333297 -2.927764 3.6460202 7.2683954 7.2138596 0.5391254 -3.5005538 7.762024 7.6922035 4.7937384 1.2943394 4.730264 -2.0112054 2.5725982 -0.51580596 1.1822648 2.0350711 1.9488233 1.3914523	11(R)-HEPE is an 11-HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at the 11R-position. It has a role as a human xenobiotic metabolite, an anti-inflammatory agent and an algal metabolite. It is a conjugate acid of an 11(R)-HEPE(1-).
5288442	0.8265401 4.172809 1.911585 -2.953854 -3.9241817 -7.1283693 -0.6621912 2.1357388 -1.5196962 2.0465703 2.9821088 -4.1249995 -0.1717405 -1.7480931 -1.6517344 -2.0053904 -1.7310803 -0.3482058 -4.9432664 2.3605142 -5.169086 -6.310015 -2.150925 -4.580848 -2.4821088 2.0235624 2.9388282 2.9630325 -1.9163624 -4.916703 -2.0588095 -4.896845 -0.52955085 2.604812 2.5171583 3.0244853 -1.0164121 3.37462 -0.87109923 7.201687 -3.5632155 -0.07868138 0.18172401 0.009485524 -3.021358 2.0109062 0.23678356 1.1070346 -3.3415885 2.2470813 6.0181837 1.2481116 1.6715965 2.8616824 3.9189212 0.53632915 2.2536764 0.28725323 -0.9550019 -0.2930817 0.90229523 -2.6711771 1.4622923 1.5739198 -2.3659675 1.8190293 3.6521695 0.6783667 0.49202743 0.021710172 2.700386 4.0550175 -4.3110347 -0.7210388 -3.4104846 -1.6419117 -3.4455528 -1.1192573 -0.15146324 2.2055671 -3.870285 -5.192881 -1.0661781 1.0388054 2.5407798 -3.819356 0.01801937 4.029118 1.3052719 1.4599802 -0.52345985 -0.40800577 -0.75650007 2.9792633 -1.2354658 3.0925052 1.7222272 -1.2383987 -3.4351008 -0.91029143 3.1295614 -0.9355321 -3.2119513 -4.13146 -1.3984437 -3.0059097 -3.0958376 0.38108376 -0.15394162 2.2803516 -1.1051463 -2.674932 -3.1708894 0.8106694 3.0632584 -0.286065 1.0176117 1.339827 2.403565 1.8932868 2.2113724 -1.0394948 -3.355327 -1.8528572 -0.120415 -1.8054719 4.597087 6.1948843 -0.94993323 0.48347312 3.6770365 0.9721656 -4.360803 2.2449777 3.6011832 -0.04924415 -0.23082605 -0.8550861 7.484672 -0.60867256 -0.6460592 -0.9261165 -0.92142206 4.4197145 5.9290814 -5.624297 0.43110198 2.3199584 1.2879387 0.69002765 -0.07847358 0.6530615 -4.8124 -1.3057286 1.7953798 1.3215508 5.4034276 1.8603165 3.203841 -0.36797252 -5.5482373 1.8458228 -0.15241663 -3.7810237 0.7679946 -4.3294272 5.57466 1.2430037 -2.8883471 2.0991106 -0.5939082 3.7479947 1.9982461 -0.122606024 -0.38781834 0.0769604 5.339159 5.39545 -0.8369075 -6.0817966 2.4638186 -1.1586082 -4.8269243 1.6095352 0.73507583 -1.0676105 -3.2753942 1.3739947 2.691246 2.4514866 4.228096 5.518673 1.8583556 -0.95353913 -2.3507342 1.8196429 2.7943478 1.5994337 -0.48955432 -2.1577208 -4.1166296 0.08359663 1.9904556 3.1244006 0.8087625 -1.325535 2.0398576 1.1501793 3.536566 2.680738 2.03233 -0.9303552 0.411404 1.0940545 2.4256203 0.4370224 -4.3369985 -1.869439 2.880475 -0.1321535 0.30294785 2.3969762 -2.0702586 2.5665007 -6.006856 -0.1457685 -0.45857722 1.9337873 -3.4853384 2.0842535 1.0245348 3.1150072 -2.8812513 -0.9875072 2.8682177 -1.9108561 2.6681411 -1.797501 -1.8556854 -1.1447891 2.0815241 0.10531579 -0.6203203 -1.3722469 3.912776 -2.2691376 -1.4205133 1.3602816 -2.1078656 0.5415325 4.661579 2.605143 -1.4782664 3.2373567 -1.6627753 -0.07896997 3.1363847 -2.4313407 0.9710836 -0.07876101 1.9967445 -4.252796 0.5080699 -1.5750157 -0.9078924 2.091754 1.1929817 0.48389345 3.7985482 -3.4145198 0.23751286 1.270032 1.4083204 3.7028515 4.569356 1.4707441 0.7328132 -2.9014986 -2.247145 -0.6617491 -1.9094731 0.8217295 -0.5732829 -0.65572315 3.8638525 -0.51116645 0.21806642 0.5945601 1.915929 -0.003658466 6.614543 -0.06359349 3.4757762 -4.3696 -0.967863 -4.3680773 -1.5901895 0.1655809 4.6118913 1.8737965	5-dehydro-4-deoxy-D-glucarate(2-) is a dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucarate. It derives from a D-glucarate(2-). It is a conjugate base of a 5-dehydro-4-deoxy-D-glucarate(1-).
91850620	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	Beta-D-Glcp-(1->3)-alpha-D-GlcpNAc is an amino disaccharide that is an N-acetyl-alpha-D-glucosamine in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is an amino disaccharide, a glycosylglucose derivative, a beta-D-glucoside and a member of acetamides.
123554	-0.31641364 0.26891288 -0.13857892 0.21627884 -0.22588563 -0.022243157 -0.039703816 -0.59019136 -0.58275753 0.6719989 0.7377075 -0.6163871 0.5040266 1.051573 0.7843118 -0.08915493 0.27940965 -0.71934676 -1.6400309 1.2481153 -0.692896 -0.41957128 -1.0015264 -0.90200776 -0.62275434 1.0125017 -0.30973926 1.3678937 -0.22540866 -1.3724893 -0.6116046 -0.16286977 0.053828817 1.7982545 1.2842591 0.119566515 -1.1741896 0.6451508 0.8123417 0.050033063 0.06589714 -0.10652344 0.4335325 0.906233 -0.6619564 -0.19941142 0.9346572 -0.48135749 0.08857824 0.30288887 0.48471725 -0.65996337 0.45698345 0.62708634 0.9950873 0.22460109 0.2822948 0.11518205 -0.2919097 -0.34478652 -0.5934383 -1.0197663 0.4424116 1.899774 -0.8007277 -0.12488386 -0.37535417 0.21744116 -1.0937992 -0.03458801 0.09363285 0.51469314 -0.95196706 -0.25551486 -0.19770677 0.10852346 -0.80341345 -0.14850152 -0.28367323 0.15323387 -0.5439688 0.59344625 -0.11394655 0.9928355 0.024898615 -0.3500044 -0.41792175 -0.26896995 0.4077558 -0.11886348 -0.6590879 0.30342054 0.33970094 0.33595252 0.015597966 -0.12874624 -0.037644893 -0.2859133 0.33239758 0.043752246 0.2916639 0.27291006 0.21076569 0.4121824 0.08927017 0.0004472509 0.27023065 0.58238494 -0.28583774 1.101304 -0.23962888 -0.2611547 -0.71612024 -0.2051774 -0.6789736 -0.39625415 -0.07569748 0.11191383 0.7188889 0.41677496 -0.28689682 0.54199874 0.110482946 -0.04402682 0.14690842 -0.5277721 1.1526492 0.19806516 -0.30705023 0.4986788 0.5501145 -0.13599133 -0.8791481 0.9649202 0.14845636 0.15653712 -0.114243366 0.20191467 0.85487384 0.75291157 -0.22640218 0.36654377 0.057561293 0.67824435 1.3368964 -0.4058004 -0.6098162 0.84780705 -0.6525569 0.5006535 -0.24132937 0.05336602 -1.034985 0.53987956 -0.39223307 -0.3687466 -0.5492166 0.5074849 0.54314065 -0.93530196 -1.0416069 0.26681727 -0.41353047 -0.31720704 0.073465355 -0.5315411 1.2453616 1.51354 -0.4814975 0.28788728 -0.2286554 0.46743935 -0.08129978 0.35822806 0.13966519 -0.15858118 1.1470958 0.51648355 -0.107694864 -0.47820425 0.27073646 -0.3910041 -0.17184952 -0.03706769 0.40687236 0.36970723 -1.2621309 -0.24185851 0.26919222 0.33160865 0.92552257 0.7514164 0.06564483 -0.82826906 0.061022013 0.31855354 -0.3037842 -0.34580356 1.1324968 -0.2514094 0.12179341 -0.47008163 0.53203946 0.5799738 -0.64643604 -0.14496757 -0.109662764 -0.23736385 0.3640773 -0.12583026 -0.23556218 0.51487386 0.29297578 0.18874758 1.0243056 1.0168462 -0.7245537 0.957548 0.11752604 0.42499575 0.03620203 -0.3859007 0.11318712 0.26808083 -1.4558723 0.07943208 0.19811895 -0.58593076 -0.10207337 0.11586378 0.8311854 0.7472173 -0.19821468 -0.34068617 -0.0030811923 0.24537416 -0.08260198 0.28398237 0.19462723 0.00013022125 0.50242215 -0.20486934 0.4569642 -0.16241495 -0.45873407 -0.25663298 1.0178384 -0.54924685 -0.56362116 -0.096823215 0.11251326 0.013285245 0.68908733 0.6115137 0.2278472 0.012101471 0.63440794 -0.9561846 -0.4463957 -0.15304491 0.18472171 0.095908515 -1.6801883 -0.62849605 0.09165144 0.18072952 1.3933799 -0.17526646 1.5617607 0.45648065 -0.024475932 -0.4812239 0.9437367 1.1829145 0.7867328 -0.86848587 0.47718802 0.2430177 0.029861383 -1.2068834 -0.33676398 -0.66053444 -0.797748 0.9095602 0.7991588 0.056799825 0.0047213584 0.28641096 0.43013552 0.620111 1.3315923 -0.05289334 0.5886365 -0.77691716 0.18102564 -0.5614102 -0.14725804 0.516497 0.75369096 -0.4510681	Methylsulfanol is an S-alkylsulfenic acid in which the alkyl group is specified as methyl. It is a one-carbon compound and a S-alkylsulfenic acid.
129626747	3.68374 9.428789 -0.8370857 -5.0091443 -2.131135 -7.7255173 -5.893947 3.3399704 -4.6593685 6.2509813 5.104045 -6.4314437 -0.34091383 5.246713 1.0139887 -0.96717876 4.9067955 1.7562168 -13.211237 5.759697 -4.8325405 -6.721463 -5.0758524 -8.65919 -7.315093 6.414584 3.8493724 12.596866 -2.9823537 -6.134861 0.74248296 -3.7691941 -1.7965513 7.5986824 13.40644 4.2353387 -1.4717177 7.805311 -4.351132 1.8309057 -2.4596326 -3.4854546 1.8216491 0.16577783 -8.664325 -0.8355428 -0.50588334 2.2527971 -1.3095915 6.924549 6.765087 0.49707502 6.887738 2.5801528 4.5597997 -2.78981 -0.2777895 2.1745598 -0.09237854 -4.390453 1.8032018 -9.379765 1.0582002 12.582184 0.16812941 -1.5993941 3.2689252 1.5971136 3.4605415 -7.4938836 1.8644665 4.3171744 -6.514774 2.3107247 -0.8617066 0.5433601 -6.233122 8.539384 2.4240294 2.9618528 -6.94003 -1.1366363 3.209452 7.5679245 2.3810675 -5.434102 1.8407519 -0.859648 11.316004 -6.83089 1.5327187 1.8372643 4.647572 -1.2115387 -2.6721988 1.9319052 -2.3778527 -0.48871553 -0.32552293 -0.3271856 4.7611775 -1.1246846 -7.154432 -4.041454 1.1854575 4.8511367 -4.756891 1.2108554 0.22799787 7.3762693 -5.8178115 -1.2579236 -6.155464 -2.550339 2.5995052 -3.0164156 -4.696789 6.007191 6.4411135 7.4302225 7.964776 3.2018793 -2.8931057 1.3396837 6.213363 -15.067452 10.521093 10.2981415 -7.619658 5.8940234 8.480977 -1.9189458 -6.3833203 3.673821 8.945159 -3.6210203 2.6344323 2.279361 10.942689 3.3157353 -1.810664 0.02116546 1.997176 6.9181376 8.230723 -10.550442 -3.9676924 8.649116 -8.021192 0.5228646 0.45621204 -1.5932611 -10.360218 2.511195 -1.2694702 0.07166169 5.2903466 8.944367 11.090315 -3.749172 -12.467887 3.152058 -2.0923333 -6.125069 2.6929388 -0.9574598 8.801623 7.8237953 -4.9748497 2.5618305 -1.5388142 7.6621013 0.55880046 0.528582 -2.7341661 0.1885736 9.813402 6.8300757 -5.313085 -4.6383133 -0.025782824 1.155572 -8.166547 1.3452082 6.2800937 2.42249 -2.49235 -3.600966 5.162896 6.6711745 4.628025 9.396247 -0.058996916 -2.7542608 1.511809 5.5429754 4.971204 3.727423 4.9590335 2.9078255 0.75496686 1.70476 2.642173 3.7998016 5.08216 -3.3863997 0.63346815 -4.5663786 2.6775765 -0.23091915 2.2663 0.4399417 1.6128559 -7.9974318 1.6011384 0.30793172 -0.27169335 -4.4071956 3.7929826 -4.7640433 -1.1018196 2.167363 -2.8725855 4.44756 -12.382677 -0.48976928 -8.490597 1.9133031 -4.254723 6.208328 3.552219 -0.011902176 0.08581239 -2.3674912 2.947092 -1.3518856 8.363619 -0.7317025 -7.042267 -6.7493963 -3.2539797 -2.7291827 -0.30717176 -2.649824 3.9408553 1.7938039 -3.4949589 -1.9436696 -4.9669304 2.547924 8.520586 1.6117613 -1.4910859 4.6875267 3.3482494 -1.5832181 9.299068 -5.5858307 -7.530713 -1.2824377 1.1332498 -4.123553 -3.1206741 -2.731909 0.6552564 1.7030795 6.3139114 -4.209217 7.011043 -2.4510539 -4.1064653 -1.4403411 -0.6786458 -0.43873888 5.47191 8.906035 -0.64446926 -2.2352614 2.508746 -4.100523 -6.656643 2.4299657 -0.1845732 1.9851714 6.1703286 -0.23948473 -5.2427077 -2.0634816 8.122087 4.640356 2.601354 -1.2400225 9.38951 -3.1636689 -0.082288 -8.103764 2.5981693 -0.624445 2.571311 3.9962912	19-hydroxycarbocyclic thromboxane A2 is a member of the class of thromboxanes that is carbocyclic thromboxane A2 carrying an additional hydroxy substituent at position 19. It is a bridged compound, a cyclic ether, a hydroxy monocarboxylic acid, a secondary allylic alcohol, a thromboxane and a diol. It derives from a carbocyclic thromboxane A2. It is a conjugate acid of a 19-hydroxycarbocyclic thromboxane A2(1-).
441923	3.1668386 8.907902 4.645191 -3.2011392 -7.895485 -21.172535 0.20843263 -0.7586524 16.165003 14.33422 7.581357 -11.416524 -11.87927 20.064054 8.549175 -1.8194655 22.873306 -11.307107 -35.510143 11.865792 -7.6749544 -26.891006 -16.114277 -6.388349 -19.270027 4.192916 2.7643757 24.208874 1.8930848 -11.926059 3.8271286 2.26713 2.6020732 15.349077 29.973911 -0.19722691 -4.3699174 14.004804 -3.5136614 -1.98207 -16.537035 7.0349813 10.722214 -5.7282686 -7.028523 0.24247265 0.76309294 6.6701756 -1.4575603 25.254074 12.482844 -10.900731 15.830544 1.2080055 18.261404 10.7060375 -5.4514365 15.856458 -5.21181 -5.4150085 13.274306 -14.97428 -0.66863626 22.294205 -10.126862 -5.7770004 7.7202005 7.188766 3.120236 -13.70541 -6.003483 6.7980776 -20.458141 5.9173203 5.9740973 -8.513142 -16.773264 21.14814 3.387592 2.9804108 -11.495111 -7.144069 -5.7889614 10.727936 6.754882 -6.6421237 14.2770605 -3.2570453 16.728382 -5.9929914 4.0884132 -3.4038322 -1.0081582 3.5680015 -1.327583 0.4863754 10.791476 8.547918 -2.6087124 -8.457569 12.326973 -9.105358 -18.252998 1.1682373 14.020256 12.504447 -7.7625794 -4.1414156 -0.07157098 14.66388 -16.456009 11.213779 6.2957754 -6.8058443 19.522543 -16.672424 -5.777996 4.3110914 17.185558 17.906954 13.750655 7.3581734 -12.149198 -4.6265783 12.957539 -33.52878 24.124039 11.7493515 -17.902004 18.921215 1.2972801 3.754215 -22.893538 18.475477 30.861542 8.841529 8.78324 1.7721066 27.00603 21.93374 -17.84898 -0.31897625 5.085078 9.1272955 24.668856 -18.75284 -17.177053 20.800714 -21.02449 2.8578186 2.72671 0.8154449 -19.620811 9.209818 6.346814 5.6099343 21.803633 16.782553 29.926998 -10.300599 -24.700418 3.9925864 -13.493663 -6.4210005 -9.055107 -0.19579758 38.06108 13.3910475 -18.495747 -4.366126 12.212072 20.569027 7.019707 -0.4780619 -6.8845854 -3.8124676 13.816125 21.02997 -5.6307726 1.6879547 -13.995048 4.9760513 -17.59295 0.24883598 7.2144394 -3.3321936 -2.0888836 -7.5442395 5.4128194 -0.5159469 12.937313 11.894305 6.5170565 -1.2359582 9.234726 11.66308 9.324509 -1.1656392 4.1429977 7.975007 5.522434 4.3286247 11.185226 20.908884 8.459068 2.5090177 2.887308 -2.4445157 3.097464 12.403035 2.680122 -1.0429713 -15.928325 -13.006574 -1.9503517 10.005494 0.014308736 0.022311322 8.50019 -3.9956474 2.856902 -6.0642757 -5.924873 10.299984 -6.2323866 -17.690418 -14.146779 5.829747 8.0430155 10.239083 2.31414 4.632614 5.7467346 -1.1981099 -1.9123832 4.296189 16.391811 -2.2023804 -17.72352 -17.928213 -8.978539 0.56514966 -5.912145 0.67780674 2.4461384 3.2011395 -0.63022995 -0.8227768 -7.3054085 -6.35003 4.6655264 5.243537 -8.624464 7.4191523 7.9833903 16.643585 4.874922 -19.418634 -5.6883097 5.028694 -16.420992 -4.2658644 -3.5706463 -0.8569348 -1.4857743 -7.339101 11.820932 3.7074099 14.692741 -5.086101 0.2373905 -2.0438344 -1.4017841 9.5984535 22.694923 14.956991 -5.104354 -3.915472 4.4233046 0.22442287 -11.657316 -4.4382706 -2.0934474 -2.1108203 8.111112 -14.368237 -18.732855 -5.957519 23.284311 10.667786 9.9239025 -7.2187 32.455914 2.7258465 -1.5716963 -28.015524 0.9080664 -2.6490045 11.222342 9.612606	Ginsenoside Rg1 is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. It has a role as a neuroprotective agent and a pro-angiogenic agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a tetracyclic triterpenoid, a ginsenoside and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
33700	1.1152713 4.8115683 4.7819963 -3.3425646 1.0707122 -2.6032157 -2.4668152 2.6261504 -0.06601632 5.6812053 5.0603733 -3.7545862 -2.224229 0.096791856 0.10563001 -3.6926174 -1.1297624 -0.64834845 -4.295022 3.0527086 -4.68283 -4.3125544 -5.433325 -5.5359674 -2.6368318 2.3831396 -0.0049332827 3.268754 -2.088347 -4.0391273 -0.40377468 -4.449296 -1.5800405 1.8601865 4.8392053 2.4960635 -1.8760991 8.606847 -2.8047931 1.2361157 -4.539319 -6.2932844 0.36454245 0.37390995 -2.4542267 3.874818 2.7414055 0.89698315 -1.8693017 3.203929 3.2879772 -2.5269928 4.2595234 1.5346922 1.6571807 -2.9276633 1.4693584 0.65966034 -3.076157 -0.8040136 0.54208034 -1.3812873 1.7436752 1.6792232 2.6699734 0.38710076 1.7476875 -0.65870243 -0.4292997 -0.3994245 0.040986236 -2.5842843 -1.0483125 1.6348495 -2.2346406 -2.674234 0.9379639 4.0747795 4.2698145 -0.65007615 -1.2843202 -3.397276 -1.865974 -0.26108468 0.7616776 -1.8340194 1.6322418 3.6430037 3.9422894 1.3469101 -1.0718076 2.4794347 1.4765667 -1.6295526 -2.3700547 0.585735 1.328789 -0.38768423 1.1960323 2.0964227 2.2790542 2.4993768 -3.7708242 -0.27456072 -4.0989885 1.1679069 2.0741315 1.265423 3.1240687 1.9114385 -5.103719 -0.4595561 -2.078215 -1.65646 3.651136 -0.80384773 -3.3104088 0.112333156 -0.74008095 4.6724296 6.4804344 1.1644757 -5.7153664 -1.8503951 1.422941 -4.586269 5.854453 2.0618992 -1.3554268 2.470344 1.6099404 -5.39808 -4.0716076 4.139581 2.3990836 2.69166 4.416709 -1.9053991 8.756848 1.0960758 -3.0491695 0.9623152 0.8304256 2.0132656 4.9265795 -2.4417255 -1.5976157 8.902078 -3.0085855 2.7865417 3.5771594 -1.0747434 -3.41329 -1.7779912 -0.82782197 2.3317428 5.0876927 2.7296064 5.952907 1.7963594 -5.294922 -0.37050056 -5.301307 -1.6542965 3.6402977 -0.8795753 5.218794 4.3338633 -4.726989 2.0227914 4.7812376 3.7490091 2.2488806 -2.6248782 0.27064615 -1.0018959 7.8262615 5.302559 -4.078374 -3.3318546 -1.7944365 -0.21407115 -3.4606123 -1.1592593 -0.9507438 -0.36796758 -0.20739073 3.0777967 2.0121374 0.3501088 2.4168289 6.656228 -3.5227015 4.997314 -3.8366163 2.8520782 1.0552869 0.37081417 0.4614037 1.9164288 -4.0256267 -3.096796 4.946544 6.4730024 1.379554 -2.8633401 -0.16528967 -0.27760223 -0.48377648 3.103349 -2.4776952 1.1628616 0.569767 -2.4609993 -1.1457994 -2.4792197 -2.033679 0.23425771 1.7770697 -1.8781997 0.23441166 0.35256365 -2.2995627 3.4150379 -4.8402596 -3.4878993 1.6119232 -0.7073189 2.107775 -2.5001063 0.14213225 1.3985254 0.32462722 1.478915 0.9651068 -0.6575502 2.3889906 0.70624506 -1.5918263 2.5078855 3.2319145 -2.9424534 -0.88677806 -1.448635 3.9667559 1.0373818 2.6330872 1.1812857 -3.1627462 3.0700967 4.0989666 3.4502058 4.2956004 0.45013234 -0.63153803 -4.880246 3.7242928 -6.819913 -1.671585 -3.4353108 2.7403054 -2.682838 0.28204185 -1.467227 2.4103549 -0.48618987 2.585387 0.9029682 6.08342 0.74687004 0.9607044 -0.29525772 4.37839 3.364241 8.604412 2.5383725 2.6873882 -2.8993797 0.2417323 -1.510063 -3.296379 -2.2746372 -3.7979953 -2.1947443 7.0144453 -3.3742175 -0.0798889 -0.6789302 4.0617914 2.6808572 4.490672 1.4575585 4.181231 -4.55072 4.617147 -5.1760097 0.012059048 2.0324814 4.8001485 2.2715247	Triethanolammonium nitrate is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and triethanolamine. It has a role as a protic solvent. It is an organoammonium salt and an ionic liquid. It contains a nitrate.
70678899	-14.464167 37.220394 20.525307 -3.1287487 3.917244 -102.90885 12.346806 -2.8128164 63.02191 22.177525 -2.7404504 -24.89516 -51.4628 35.9215 28.412992 -15.200966 28.486925 -45.530792 -125.1441 59.435337 -30.704807 -77.89656 -57.990208 -24.9825 -47.970016 12.047374 12.380134 32.462215 8.693628 -30.981375 12.840284 -9.51984 14.933316 45.602634 89.68107 -1.3270433 -26.768637 54.123226 11.287532 -0.25091317 -57.56672 21.343842 -11.273013 5.1189356 -15.05997 -1.0372522 -5.9159455 36.611 -4.532041 110.08765 37.3502 -16.986156 52.91584 7.119141 81.2007 1.5008535 -21.223083 51.210003 -20.807037 -10.590576 22.195875 -37.922546 3.9814348 29.387352 -31.97031 -0.8694607 23.04397 21.561605 -3.0271173 -40.188335 2.6155703 23.587688 -54.365555 24.30542 0.35119885 -34.955315 -90.43425 59.38336 -4.597873 13.906532 -50.558437 -36.46371 -27.630049 15.491949 29.675179 -12.104925 46.601868 13.460421 41.330425 -18.671022 -7.323882 -0.99768054 -2.536696 17.486664 -10.381548 -26.915606 44.14003 15.405528 2.5390904 -19.809895 51.205196 -5.4054503 -71.095 -2.3331463 48.04075 23.075016 -6.112925 5.0057697 8.12937 26.574087 -38.503384 33.817287 20.697933 -10.229858 76.45356 -49.636963 -22.469406 27.214802 54.214447 41.412003 49.276203 18.79079 -59.281525 -18.981539 34.995148 -104.347755 85.86509 40.81283 -65.46831 41.73555 -0.5329983 20.352936 -65.00947 87.66862 110.75646 24.764393 26.853907 -18.612555 79.07168 72.19105 -44.26407 -1.3770547 18.65524 22.256496 114.445496 -38.958942 -40.0977 85.01453 -66.62966 11.676373 45.99282 22.81906 -48.96591 20.767303 -0.953143 30.4417 95.61903 52.651314 102.761475 -22.883392 -96.12636 5.5669394 -45.39118 -1.6285996 31.172445 -13.281688 145.95996 40.67445 -57.871777 -1.0135255 42.350826 58.924343 41.982132 -12.152284 -17.26057 2.6003444 66.41301 65.30536 -16.307198 -11.12058 -56.95504 12.87959 -50.993755 1.0013074 5.3699145 -20.072733 15.005276 -42.083893 18.583948 -5.2327185 33.37761 27.880758 13.083001 36.009903 5.54445 37.139 8.610551 4.189104 11.373082 13.08716 5.103248 -8.019643 28.97094 71.74898 28.359402 -5.1380677 -13.677742 4.000585 -3.636525 42.378002 10.160997 -15.449655 -40.67096 -22.207886 -27.919567 44.160164 -10.368138 1.1702452 24.227951 -31.535755 -12.519835 -5.1548595 -2.29397 48.942467 -21.569859 -50.436684 -51.331375 16.686987 24.85674 26.253618 0.07064043 13.737076 15.176198 6.9062057 -12.373527 7.8851533 57.337505 -4.975646 -73.50422 -32.8427 -16.556284 -6.6328897 -1.9978893 -13.512949 44.03229 13.334714 9.109247 -38.139736 -13.35924 -12.139773 17.763086 17.063002 -33.665768 30.234013 33.960392 44.49149 0.05547647 -77.03176 -33.49851 20.827173 -38.370834 -32.9814 13.186085 -7.685494 11.404082 -22.000347 36.284832 29.672434 52.849663 -11.290219 5.8627014 1.830496 6.805299 4.516043 79.99401 72.10577 -9.019444 -35.670685 38.574062 34.297554 2.3939824 -16.185219 11.812188 3.025012 51.228428 -46.70787 -31.281172 -21.84033 63.91822 17.259293 25.104078 -31.085886 90.19535 -8.614236 23.700844 -77.07998 -14.140995 -20.720518 42.89895 19.42076	Alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
25195404	6.665805 7.706257 -3.3341455 -6.107259 -5.720558 -2.8694856 -9.818196 0.56349957 -5.403777 8.829338 16.602488 -15.580623 1.3293252 17.26617 6.5541177 -0.58278966 11.606931 -1.7733687 -10.658691 7.8309417 -11.160208 -9.455123 -10.793301 -6.417883 -7.8665066 6.063718 -2.2646246 22.717512 -3.9024682 -10.557807 3.6421509 -2.1768293 -1.2213254 9.4363 12.006511 3.8824706 0.050699346 5.79342 -5.846784 0.9781407 -9.61533 0.71722853 15.235652 -8.618487 -2.2099283 -4.245424 10.426544 -5.504873 -3.8986158 7.3059177 10.034744 -5.079051 4.321713 2.6147475 -0.3809666 7.960643 0.18453959 6.3880982 -3.2347689 -1.135543 3.2473836 -8.203986 -3.211608 15.742739 -1.5866901 -1.4398918 1.5906522 4.1567426 -0.66468537 -2.1997788 -5.5007844 4.4822454 -7.2398396 -3.9149027 3.5262892 -5.935007 -1.1730239 16.99884 11.643977 13.257011 -1.7144142 -2.6144307 -2.023794 11.224739 3.1669023 -9.52506 2.4574296 -8.981414 23.742853 -6.1485243 2.9444327 -7.833984 -7.294765 2.6621144 1.3012232 12.218819 -3.0127761 3.9285593 -11.563537 0.90354395 0.2682556 -15.8371105 -10.146653 1.0338299 6.1034665 5.591908 -8.228966 -12.355171 -4.484878 11.504243 -10.121483 -0.05764231 -1.4309363 -2.017157 11.956071 -6.983047 3.431952 -1.9077315 3.8612685 15.188672 3.3578296 5.1537743 -7.024024 -0.9041988 14.578976 -17.398745 13.694786 8.037038 -1.125203 9.56438 8.683507 -0.42372775 -18.020798 2.6448157 10.501968 5.985615 0.4257181 1.601434 12.761459 9.079358 -11.583333 0.42588565 1.8681256 7.114787 3.5265212 -13.727402 -10.9645405 6.963221 -7.0424676 3.0322542 -2.8887553 -6.885261 -15.435397 4.966831 3.674405 -4.542025 5.9700685 4.717282 5.2589264 -9.291062 -1.7188046 0.93810886 -10.08652 -8.491694 -7.322073 -1.5753404 11.878439 5.5166802 -5.1384335 -6.1394463 -3.1102035 5.0067434 1.7488327 0.6441382 -3.1910336 -5.6861625 -2.2447267 7.3973403 -12.075526 -2.0940104 2.7863908 4.2301855 -9.78578 -0.18751301 9.393788 1.617655 -8.364976 6.68368 -1.1336514 5.705479 11.745341 6.8341513 3.797428 -8.692533 -0.50683975 -2.5880804 9.539074 -1.3186604 3.2837083 2.1537178 6.984066 -4.0123987 9.910569 11.53281 3.6187806 5.124421 4.6461854 -1.7133499 4.4307466 7.889504 -1.9962372 2.6866786 -4.3724484 -5.8495126 6.8329973 1.6287923 -1.8515449 -0.12072445 0.33678046 3.4539268 11.682411 -12.316607 -10.459486 -4.11287 -7.447152 -7.994829 3.077472 -0.8398708 0.7467397 6.1296477 0.50458896 8.5149765 5.3790193 -7.3991723 4.462004 2.8548238 2.4278116 1.9817386 0.6704979 -8.887901 -5.862583 -4.986224 -7.0535 3.715378 -8.443699 -2.499063 3.5952892 7.184634 -8.677266 -2.3632195 4.7865195 8.13708 6.750561 0.8981657 -5.1750984 5.610406 8.318707 -6.7010174 3.4948177 -5.754668 -8.472459 2.2929935 -10.774691 3.2655635 -11.013962 -3.754149 2.5169013 -1.3737519 10.136798 1.2546575 2.6437562 -5.939293 -5.0812964 17.981327 16.621193 -9.024389 1.2643194 6.5735154 -3.960962 -9.159719 -18.870256 -11.524531 -8.250725 7.3524995 8.536335 -8.30734 -10.270024 1.140492 14.348654 3.8812625 7.1278677 1.238811 17.054358 -2.4308405 -3.6997707 -17.735634 0.6575991 -3.1497738 1.1856482 9.091514	Hydrabamine(1+) is an ammonium ion derivative. It is a conjugate base of a hydrabamine(2+). It is a conjugate acid of a hydrabamine.
440311	-1.319121 2.923644 -1.7193308 -2.3295655 1.1771317 -5.6524906 -2.5227132 1.7810477 -3.6727931 1.4396993 2.3964474 -5.114011 0.8943388 2.2629185 1.2714418 -1.0708544 0.47909504 0.020167626 -6.0875826 3.2677703 -2.8433294 -3.3180606 0.39410925 -4.606606 0.85682523 0.014490469 -0.16990352 3.7279992 -1.7651359 -3.1841714 -0.87538844 -1.7134528 1.4677088 2.3886855 0.39080244 2.5656815 -0.21529776 2.3950644 -0.22392538 2.0448656 -2.564728 1.738408 1.2697706 -1.4707052 -2.9885657 -0.7686282 2.8382769 -0.6153534 -0.9848931 3.0875323 3.3341746 1.7612884 0.69913 1.2700301 -1.4126863 -0.04230705 -1.3429801 -2.06455 -1.1411695 -1.1930935 -1.5718974 -1.7547178 1.6833178 2.0625453 -1.7367728 1.4237378 0.7529118 0.63417447 -1.3260311 1.5587865 1.2675922 2.5482457 -1.3123039 0.96313477 -1.6935097 -1.5726293 -2.4297163 3.3808446 2.5472968 4.0689793 -0.53180796 -2.871433 -0.19150254 0.96938926 0.4750097 -2.4164135 0.5994241 -0.031100571 4.168676 -0.62054884 -0.911547 -3.1523588 -0.9283753 1.9669118 0.26245835 1.2048684 -0.30546474 -0.56246024 -4.3279924 -0.32161057 0.45343697 -1.4460367 -3.2928033 -2.6968203 1.7976494 0.11797391 -1.472744 -1.2584314 -0.011070691 0.34507594 -2.2852926 -2.7090316 -3.2770174 -0.76269114 3.180466 -2.399181 3.4150047 1.151943 0.2895402 3.2565856 0.19197279 -0.17046471 -4.031482 -1.3849505 2.9552984 -2.824483 2.4961815 5.002083 -0.84427017 -0.43304372 3.4541142 0.7417542 -3.5789967 0.55640244 3.101445 0.7723518 -2.290561 -1.7175924 3.9793608 0.5005935 -1.3842832 -0.41291046 0.13557494 2.6744502 7.0466113 -4.75055 -0.9283079 1.8454794 -3.4065769 1.3652139 4.5780067 -2.8444092 -6.4028196 1.388857 -1.0780256 1.6597306 3.5182045 1.529442 1.0460973 -3.5913186 -1.8804162 -0.4666276 -1.1976031 -2.3034728 2.1676316 -2.5077455 7.328518 2.24726 -1.2482153 -1.9650955 -0.85917926 0.7514328 4.0101104 0.48314828 1.1287825 -1.2687309 4.8806314 0.53230184 -4.092542 -1.6696931 4.135112 -1.7171482 -4.469238 -0.91245604 3.541527 1.3337315 -3.9450822 0.37854666 0.7706498 1.8257763 5.369023 0.89243764 0.2304938 -1.6040014 -3.66811 0.29331222 3.3824008 0.87968814 0.28033835 -1.6005027 -1.5077069 -4.6297812 1.6125121 1.9086229 1.1437669 -0.71785057 0.8796059 -0.564938 4.0935407 1.8783084 0.58473504 3.003201 0.32255495 0.25841403 2.4776003 0.5796887 -2.9182067 1.0380408 1.3250138 -2.0130634 0.4315617 -2.237108 -3.6592214 0.23073095 -6.2172427 0.6455667 1.1604044 0.42172772 -1.7796184 0.17737547 1.851373 5.1634364 -0.6179537 -1.7386639 -0.970139 0.85436213 0.23953085 0.51500833 -0.4725456 -1.5623875 0.43999746 -1.339221 -1.0047629 0.25992 0.71648747 -2.4488294 0.1001233 -0.35688114 -3.0167563 0.94931114 2.4102209 3.6074278 -0.38598412 0.66376156 -2.2648752 0.1951093 3.0771768 -2.9250054 0.060720712 -2.169404 -0.57884264 -3.0093822 -1.8322452 0.9932999 -2.0362754 -0.1961887 0.6311775 0.45222753 1.622213 0.9817672 -0.369273 -0.3364487 0.53820866 4.216191 5.256106 -1.5638309 0.8309173 1.296491 -0.36605483 -1.0215453 -4.3741074 -3.831865 -1.1259018 2.8363976 2.690584 -2.0618927 2.4140034 0.41146114 3.081171 -0.87210214 3.1074743 -0.53211427 3.565066 -2.20637 -0.19124465 -4.390589 1.3108151 -0.23091382 2.0422661 2.4511397	3-amino-3-(4-hydroxyphenyl)propanoic acid is a beta-amino acid comprising propionic acid having amino and 4-hydroxyphenyl groups attached at the 3-position. It has a role as a bacterial metabolite. It derives from a propionic acid. It is a conjugate acid of a 3-amino-3-(4-hydroxyphenyl)propanoate. It is a tautomer of a 3-amino-3-(4-hydroxyphenyl)propanoic acid zwitterion.
247929	4.1466846 5.0570016 -4.4095106 -1.0544959 -4.484279 -6.248994 -6.6469736 -1.0379528 1.5803564 9.545202 6.754197 -5.971186 -1.2026567 10.184701 3.4326544 0.08826372 9.357719 -2.1825426 -8.608942 5.69258 -6.387358 -8.8388 -8.527684 0.34550864 -6.5116687 1.4700879 -0.2629608 13.623327 0.119869456 -5.778505 -0.36955073 1.3015342 -0.91095686 4.941832 7.512778 0.5382012 -1.2803947 4.1322403 -3.2298093 -0.4049247 -3.3439353 3.9788806 9.951979 -2.8156967 0.06459314 -3.9495428 3.2328613 -3.696553 -3.1636147 4.8404183 6.6034513 -4.610978 5.4600425 0.019234784 2.4620194 5.935296 0.26274422 3.3776543 -2.2983668 0.096192494 7.234655 -4.8152413 -4.030377 6.22958 -3.9952855 -1.2436553 3.277963 4.8755937 2.026554 -1.7240608 -3.9778643 2.1317506 -5.4466424 -0.2183442 4.998264 -6.222622 -2.0772452 7.0570774 4.6496844 4.277129 -2.076967 -2.938271 -1.4038514 7.033594 2.6388085 -7.510968 4.8155594 -3.7186992 10.947099 -4.5193 4.011253 -1.7669538 -2.195583 2.343406 -2.9649909 5.5251217 -0.35628033 -0.25586775 -4.4488077 -2.9972157 -1.1223263 -9.261664 -8.683657 -0.4069295 5.978654 2.8994114 -5.9441032 -9.056146 -5.5576468 7.856656 -8.989176 1.0858517 3.3337944 0.8049181 6.4234524 -4.0995054 0.012852401 -1.1798058 4.244976 5.9181795 2.2041674 1.7022604 -3.180573 -3.1448946 7.5115933 -9.02179 8.722156 4.5399637 -3.7853177 9.002105 4.9739776 2.3053145 -8.201861 0.9256674 7.0565586 3.553278 5.7458177 4.082559 6.544733 7.177025 -4.9494643 -0.072787315 -0.2739906 5.16105 0.68275225 -4.908379 -4.501679 2.7225275 -3.4877293 -0.32307047 -2.8981643 -3.9089859 -6.2319407 1.1087726 3.9911582 -2.5004566 5.2715483 3.0478873 3.8898187 -2.965179 -4.874733 2.4342296 -6.53431 -3.9805245 -8.464177 -3.3412218 6.6260905 1.1426661 -7.0680532 -2.7612655 -0.8154367 3.0518522 2.4006016 1.6564808 -0.5818764 -4.3416905 0.26388597 7.5860567 -2.2016227 3.6190796 -0.52430767 7.2770348 -8.052557 -2.1630707 5.190847 0.12120407 -5.56812 2.869065 2.0153525 2.9268858 7.5900683 4.9031553 5.360929 -5.6907477 1.1023556 0.65464115 8.046103 0.8888565 1.134108 2.5167313 1.7703571 -2.9081414 4.289002 5.852127 3.8995245 6.4582353 3.272003 -0.8820212 1.9952967 5.6919365 -1.8105088 1.5295477 -2.8307405 -5.283563 4.103251 1.7929572 -1.0218302 -3.474349 -2.3286145 0.76755464 5.4222503 -6.385689 -3.8503988 -0.3780546 0.91772556 -5.1914597 0.30969664 0.46911335 0.18675196 3.5365558 -0.11757271 1.5873156 4.725319 -3.8318732 1.9978033 4.2377687 2.206535 -0.15901273 0.011113178 -8.44761 -4.668075 -1.0329179 -4.199869 2.9028597 -7.2166367 -3.653858 1.0771174 5.0299435 -2.8571389 -4.942712 2.6279829 1.5531944 -1.7332281 2.4860568 -1.0898215 6.311018 4.990085 -1.6925516 2.784822 0.7411877 -5.668797 1.2390937 -5.328071 1.0262785 -6.947587 -4.085031 0.25889862 -2.7226088 3.0442166 -1.0063701 -1.5573549 -0.65595055 -4.364245 6.7878656 7.5969505 -3.9996817 -1.4858205 -0.35556465 -1.2453429 -6.8131266 -9.393224 -3.7467492 0.40925428 2.749393 0.7685179 -6.371965 -9.50749 0.3682897 7.419514 3.3160453 0.8677598 -1.0618248 10.320766 0.4282558 -2.7484426 -7.978403 3.9322133 -2.6822996 0.18068814 5.1425953	Delta(1)-progesterone is a 3-oxo Delta(4)-steroid that is progesterone which has been oxidised to introduce a double bond between positions 1 and 2. It is a 20-oxo steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a progesterone. It derives from a hydride of a steroid fundamental parent.
16070017	-0.5727812 2.2031665 -1.1588603 -3.4062912 -2.7345674 -4.3683634 -2.9284613 1.3061639 0.40445173 1.365645 5.272916 -5.0899515 0.56926274 5.516507 2.5146418 -1.9329189 2.769012 -1.0603957 -6.3368053 3.247816 -1.1644363 -3.948672 -0.16450757 -4.0416546 -0.005663261 -0.5818425 0.5246866 5.598178 -1.337547 -3.9734323 0.33970165 -2.5320222 2.0491903 3.9323142 0.6473261 4.364426 0.6368539 2.5777938 1.0441455 1.5613629 -1.0107392 3.3566525 0.07195485 -4.982525 1.1404395 -1.5389104 3.5637543 -2.9011784 0.26071024 3.2088647 5.418233 -2.3240275 2.1780784 4.0359745 1.7765154 0.05811713 -1.7478825 -3.479656 -2.2502499 -0.44002575 -0.33822703 -1.1237605 -1.6583475 1.4381417 -2.2999492 0.3133491 1.5411946 1.0421125 0.4955431 1.974191 2.398711 0.8471391 -3.2211378 -1.1952188 -2.7934983 -1.5487714 -5.6372256 2.5757997 4.642608 4.7708406 -0.76282763 -3.7457469 -0.32689536 0.8414367 1.3179244 -1.4700074 -1.8506331 -0.8640058 3.8757503 -0.8511072 -3.0046034 -0.40045553 0.06620602 1.9135123 0.52949464 1.9607916 3.0810368 0.4415905 -2.2780113 -1.1776576 0.2684093 -5.6805415 -3.9167557 -1.6439842 -0.11121914 0.26576844 -0.6094767 -5.5203466 0.9876097 1.5918782 -1.2407081 -1.0012867 -3.461278 -1.0902362 4.1715994 -1.4269303 3.088822 1.25956 0.7886948 3.109538 2.6877472 -1.3826134 -0.815923 -1.4429029 3.177929 -4.881253 5.482845 2.7953138 -1.2997518 1.9606801 3.3974562 1.7217406 -7.228259 2.479434 4.864693 2.697537 0.037573144 -0.2572139 5.40665 5.549017 -2.4114573 -1.9916279 -3.8340142 1.6179886 5.4087615 -6.366187 -0.86594445 1.3506019 -2.314642 1.3401283 1.9424388 -0.8196243 -8.244433 0.84064 0.59165937 0.29284823 3.8833406 0.42582637 1.5318787 -4.0862656 -4.2827964 0.03623204 -1.6018101 -2.127517 4.125641 -4.1047177 4.6270776 4.189433 -4.3481374 -0.3865493 1.1332729 1.3554394 3.5706158 0.50684875 0.6307674 -1.5414764 3.6907182 5.0043263 -0.80166245 -0.94882816 3.7794893 0.28513572 -3.9113944 -0.8082125 0.90927607 -1.7328144 -5.6404877 3.349253 -0.15960795 1.7516941 3.141782 0.35758322 0.859386 -0.25529787 -3.270598 -1.4427094 1.7747774 -1.6457756 0.03394997 -1.1086638 -1.2985772 -2.7572055 0.3615666 3.3229148 -1.2237917 0.41753325 1.1576529 -0.8605055 3.3775117 3.3154697 -1.7571177 2.7974098 0.7511531 0.008800581 3.2885041 0.36693832 -1.741961 2.182102 1.0397834 -0.2534137 2.0915303 -1.3375854 -5.3606515 0.607639 -4.376341 -0.16949914 4.2873282 -0.5469859 -0.45336613 -2.4048638 2.2753627 6.580354 -1.2893004 -3.4488971 -0.11034933 0.67384475 -1.1729211 -0.79784715 -0.13815229 -0.5125729 1.4835666 -1.1867795 -1.7792906 -0.32360417 -0.6008812 -2.5957665 3.0596318 2.126977 -2.3137941 0.35184824 1.1852896 3.3881688 2.7502954 -0.30882356 -2.6173716 -0.12423438 1.196951 -1.0816165 2.026036 -4.124604 -0.23750216 -3.1002936 -2.4232488 1.5938289 -4.2537684 1.5530748 -1.4955039 1.3129616 0.025842585 0.96494615 0.91743726 -1.6329901 2.728607 6.0856705 4.0355415 -3.735204 2.3544066 3.0201263 0.3822007 -0.1303415 -5.721334 -1.6282611 -2.9859087 2.8916976 2.8351154 -2.578013 2.7633088 0.776402 2.5189342 -0.9242882 3.1094894 0.9687822 3.969165 -3.254673 0.26213044 -4.395272 -0.25598943 -0.057535037 1.251447 4.1596484	Macrophomate is a methoxybenzoate having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. It derives from a benzoate. It is a conjugate base of a macrophomic acid.
24779495	1.171181 4.7599335 2.1106157 -2.9887948 3.132235 -6.508189 -0.7308732 1.5777555 0.37292486 2.1632223 6.7109885 -3.6358526 -0.02267057 4.550959 1.0142757 -2.863886 -1.1779718 0.34205538 -10.664217 2.8701508 -2.8153098 -6.0845165 -2.8658223 -2.9036126 -5.3887777 1.8635819 -0.9878955 7.054719 -2.039185 -6.122448 -0.1538078 -3.611927 -2.3838358 2.3980532 6.4532094 4.34058 -1.180041 8.941654 0.64549166 0.8717174 -3.0614862 -0.35718298 -2.8504467 -4.3740478 -6.5365334 1.4670376 3.4158554 -0.16777265 0.17071447 1.2113283 6.88127 -1.841183 4.699379 -0.283228 6.3106985 -4.18437 0.41979077 -0.25361857 -3.7957346 -4.6080894 0.95230746 -4.5741205 4.230691 5.3445363 -1.1141284 2.6553724 3.1391315 -2.0551472 3.5751045 -1.9479711 -0.2740454 3.9022768 -4.9054594 3.0532107 -0.29753587 1.852068 -7.463051 3.120419 1.4005678 4.1774545 -3.0858016 -1.2090538 -1.6579841 1.6817118 0.4933503 -0.9941247 5.43894 3.3661358 7.7866445 -0.7624621 -2.7678528 0.50460863 3.1881528 -0.9277253 -3.5626152 2.3496015 5.9361296 0.13663858 2.9320579 1.7102947 4.7107778 2.0782347 -1.8336296 -1.1996088 -6.2892337 -0.6340544 -0.24138151 -3.8906078 3.2495725 7.290618 -5.421825 -1.9583548 -6.3348465 -1.0616512 6.7579875 4.519969 -2.0897336 1.668167 2.570328 2.9398 6.3807387 0.07015574 -5.7548513 0.6221214 2.03346 -13.477292 9.647707 9.945003 0.0655511 6.8695407 4.1789165 -1.6076157 -5.8571277 4.2638454 5.988314 2.2582908 3.0735323 1.1968899 10.982866 3.2189815 -3.5423572 0.36304837 -0.33536792 2.5115483 9.930411 -8.606819 0.82854867 9.110978 -5.736045 0.65697575 3.5680408 1.2192011 -9.421918 0.50219774 -1.3906133 3.6003356 3.0669072 7.2359505 9.879494 -2.2568774 -4.87383 3.5470076 -4.9303455 -4.5422072 4.8607845 -2.943865 5.659662 5.414432 -4.932629 4.6422906 6.890918 8.735112 2.130496 1.5866587 -1.5657117 -1.4964176 12.568019 4.7859693 -2.5900836 -5.9412813 0.012409002 1.3664899 -4.911993 -3.944035 2.633441 1.2066141 -3.2494802 2.5258179 0.7907476 1.7180356 6.1589346 9.286927 0.8886205 -1.7303528 -0.06788804 -0.25292772 2.1090357 2.4155226 -0.3707598 0.939032 -4.831207 -1.5725119 2.3082733 3.2073312 4.3378434 1.1290772 0.40609854 -0.567928 2.8579152 3.8676574 -2.1293766 -1.9384292 -1.8467343 -2.1816223 -3.665838 3.2894435 -1.1645911 3.4609106 8.0396805 -0.21088254 -1.6801442 2.5559218 -2.8766177 1.8656778 -6.3264527 -3.1446266 -3.626348 1.0091047 0.4611105 1.7813685 3.9699078 4.9510183 -2.4556746 -3.8292222 3.268875 0.1425453 5.9633365 -1.0932467 -5.4665904 -1.2706443 0.6912226 1.6450366 1.9156916 -3.7485797 4.3738227 -0.022297889 -0.9160433 0.6629215 0.11034122 1.7769315 0.9632553 4.006149 2.0022283 -0.1724375 0.79619646 0.06532568 1.1668917 -4.2163744 -1.5541108 -1.5317476 2.4143972 -3.012386 0.80857944 -3.432663 6.42407 -0.028321251 0.90236914 -0.92217135 3.4923735 -2.965258 -2.1547484 0.86667025 3.7655268 0.49646103 6.423795 6.23127 -0.7076155 -5.6511827 1.7871261 -0.9652281 0.95249695 -2.2854254 -3.623073 0.23495145 4.3208323 -1.0725411 2.8835998 -2.31431 2.1389441 -0.6758094 6.3516827 1.7899646 4.7047243 -4.751949 4.2692804 -7.0892696 -5.137222 4.138616 3.201631 4.2739506	2-acetyl-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group at position 2 is specified as acetyl. It derives from an acetic acid.
24778654	5.996255 9.449575 4.274713 -11.31558 7.3412466 -10.242411 -4.5202694 10.54832 -7.788937 5.9826345 13.070991 -14.122239 2.876289 -1.795314 -2.4700358 -8.9767885 -3.3710413 9.548602 -19.965948 0.097104475 -9.934218 -8.707136 -0.39450914 -19.839743 -7.77042 13.045531 -1.0804507 16.669771 -11.124214 -12.510739 0.73763806 -9.808261 -3.344845 9.715078 13.248435 10.866072 -8.152893 27.471502 -2.6966426 11.915539 -6.808646 -13.3841505 -3.4979703 -7.1397066 -19.94875 0.63027036 -0.7222947 4.0069175 -0.77697456 8.214548 15.758293 3.9401495 11.766056 7.350447 12.011778 -13.95066 2.9997787 -3.6672344 -2.6498363 -7.2018147 -2.4312372 -19.351168 4.209348 21.621035 9.135105 2.977107 0.39515835 -4.079023 9.293366 -4.057472 -1.375017 -0.57198167 -10.537646 11.891125 -2.7326972 2.4298549 -7.431547 10.39154 2.6608162 5.80918 -11.108015 -3.2847135 -0.77801764 10.62444 2.8391125 -0.4466069 9.546496 8.247997 22.609732 -9.612652 1.9298588 10.822213 11.371375 -2.7485268 -2.0513272 0.2364336 8.485901 -1.4746507 11.970692 12.978505 10.937585 8.835502 -7.2887836 -1.0143 -19.763966 7.167803 3.9443386 -3.1188269 7.3850355 19.936255 -10.493452 7.0384116 -16.779022 -2.3595166 6.3863845 5.1462317 -3.2781458 5.747206 10.652619 14.278247 22.25759 4.4395666 -15.114822 -0.84093773 7.3090086 -32.240604 17.763624 22.391445 4.187448 14.864672 20.044083 -12.547018 -9.127172 9.306059 13.857143 -0.8354587 9.56719 5.9401474 25.806213 1.5288008 -12.260246 2.5823388 -0.6839564 7.906846 23.068405 -26.966171 -5.81905 22.392147 -15.719754 3.0362258 8.290215 1.368604 -16.265205 3.588317 -10.230624 8.957518 10.715815 21.163624 28.791876 -2.4470026 -17.961319 6.4651046 -13.232753 -13.99669 15.430121 -0.82588756 11.798351 18.369473 -10.531078 14.348682 12.72875 19.381893 -1.5191431 3.1039968 -4.4854326 -2.2233634 29.49086 9.484313 -19.612173 -23.26016 2.8123605 3.6645925 -9.858258 -2.1105163 12.965172 7.9042377 -6.0654287 3.6500025 7.7281346 14.455349 7.625823 25.9868 -3.6294856 -2.1671164 -1.5299444 0.15590209 2.1668334 12.8475685 6.6859145 3.324548 -15.366121 -3.3137617 6.376296 7.145576 6.0453453 -9.645018 1.8053229 0.63772345 2.0067809 4.9701533 -9.284196 -3.3406408 7.131609 -14.946544 -2.7212574 0.96130586 -11.191336 0.05898998 19.643196 -4.9257593 -6.4598827 10.454956 -10.767843 7.424 -31.46472 0.5787821 -9.870971 0.45601416 -9.129942 11.094956 3.9845498 6.939518 -10.364093 -11.44194 4.052137 2.1203196 22.541143 -0.63257205 -9.794149 1.4343684 -0.6988232 -3.1038287 7.089628 -6.743866 7.6207824 4.35035 4.1284375 -2.9524114 -4.829801 12.127401 8.424026 1.323135 -0.26395607 1.104139 2.5767887 -3.3549314 9.469974 -14.070243 -11.1668 -8.498527 5.611686 -10.445201 -0.2562567 -10.384868 15.519389 -0.9865417 0.27907437 -11.58735 13.180269 -6.574307 -9.798069 -4.895575 7.1534295 3.707347 5.890489 20.89472 -6.96772 -11.629196 12.383189 -7.1437726 -5.5853395 -4.730308 -8.234024 -3.493462 15.34711 6.3792906 6.0350704 -4.6964273 9.726695 6.7614574 17.557716 6.2962976 12.0283785 -3.2650447 10.081601 -14.817059 4.2510533 3.0883358 8.379416 11.360966	1,2-di-O-pentadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 30:0 in which the acyl group specified at positions 1 and 2 is pentadecanoyl. It derives from a pentadecanoic acid.
11116489	1.4383633 2.4419365 -2.5397706 -1.0691307 -2.9205303 -1.7518442 -2.6022432 -0.7292768 0.7325036 1.4177192 0.6856302 -1.9405425 -1.4608142 5.859027 -0.5244165 -0.2850017 2.9743767 -0.54366875 -4.449912 2.5177886 -3.811788 -3.236525 -3.8701334 -0.40376857 -4.0314116 0.802489 0.07156336 6.579857 -0.32965907 -1.9535499 2.592504 -0.52655995 -0.4792753 3.1630466 6.1829004 -0.1860855 0.24976715 0.23477209 -3.5179672 -1.0825776 -1.2961212 1.6577724 2.9004726 -1.2415355 -1.1148547 -3.7166202 1.9654369 -0.64612705 0.70021933 3.029287 3.3673327 -1.0262922 2.0454502 0.23594609 0.4979357 2.3938394 0.9471279 1.2786281 -0.7101935 -0.054460928 1.3424108 -2.8417778 -0.17459142 4.727001 -1.1685477 -0.720797 2.3182957 3.2239234 1.5149512 -1.2802726 -1.8768035 2.0951924 -3.048622 -1.6079807 1.6018739 -2.3619244 -2.1819367 5.78713 2.4916828 3.2350903 -1.8749286 0.050118238 1.2696135 3.2644012 1.9429964 -3.7202156 1.5779938 -2.7650669 6.4617844 -3.987015 -0.17240787 -1.2331967 -1.3223541 0.19681655 -1.9963137 3.0388935 -1.2376945 1.9760298 -0.2452575 -0.43890822 0.5954553 -4.6751537 -3.4225945 0.26133335 3.4355056 1.6247237 -2.5455375 -1.7352481 -2.4565313 2.1536727 -2.2128658 -1.3030668 -0.17649828 -0.5923731 3.5151443 -2.5985146 0.2857344 0.38371193 2.9400387 2.854389 0.75165796 1.321452 -1.4485009 -0.15930153 2.8712928 -5.2994175 5.878052 2.1409974 -1.9357021 3.356822 3.1093185 0.24284151 -5.207079 1.7455946 5.534001 0.32432163 2.3192625 3.0918598 2.9709194 3.6062903 -1.5864186 -0.81017244 -1.6159499 2.063521 0.3278206 -2.2020931 -2.0697308 3.0765424 -2.835575 -0.56864035 -1.2408592 -1.0342256 -5.1221085 2.855711 0.8991127 -3.1081078 2.6820624 1.4507729 1.7754875 -3.2685523 -3.0470676 0.47407272 -2.5045981 -2.680776 -2.276746 -0.7512525 4.885519 2.3755946 -1.1605673 -2.0313723 -0.82204366 3.203119 0.8067043 0.29179418 -2.7198827 -2.0496697 -0.31870833 3.989246 -1.095359 0.67934465 -0.52461076 1.4504628 -2.576331 0.13205974 1.4020995 -0.99386775 0.2878653 1.301251 1.71097 1.6672082 1.0588187 2.9275465 1.5393212 -1.5905516 0.9421108 0.0124569535 1.6052109 0.12938383 1.5035992 2.4415226 1.2797115 -0.21884929 1.4045408 4.3738976 0.6637385 2.09168 0.39928913 -1.7266703 0.13954023 0.69140756 1.9646931 -1.8745594 -0.705323 -1.6271076 -0.38941878 2.6475327 1.4951731 -1.3611355 -1.8401935 -0.0135436505 1.5010551 -4.0456495 -1.1636256 0.14089148 -1.045125 -2.2085905 -1.5083771 0.09664747 -1.5826228 1.7857225 0.5611938 -0.54518485 2.8211899 -0.3743827 1.7749087 -0.49608642 1.3001292 1.252698 0.14941621 -2.7738714 -2.4188514 -2.1944263 -1.8299037 0.32436022 0.16721436 0.040993348 -0.2036095 0.8696126 -1.0938699 -3.324976 2.911758 1.4627321 0.18392327 2.9549365 -0.10103895 1.6186453 3.127155 -1.7999831 -0.81710756 0.79609996 -2.197038 1.2357098 -3.169309 0.33771515 -3.139774 -0.013882652 0.75498635 -1.3563375 2.3205342 1.737327 -0.27607638 -2.6198196 -1.7468472 0.927187 2.69493 -1.2993693 0.81650263 -0.28660798 -1.2555727 -2.076003 -5.776789 -0.6912551 -0.62260264 3.4818177 1.9200548 -3.3088405 -5.578141 -0.777323 5.0434723 1.8121547 0.29877695 -1.495733 6.113331 -2.916564 -2.3929102 -6.378788 0.0378505 -2.8078372 -1.0320529 3.0396266	(4R,7S)-7-isopropyl-4-methyloxepan-2-one is a 7-isopropyl-4-methyloxepan-2-one that has 4R,7S configuration. It has a role as a plant metabolite. It is a 7-isopropyl-4-methyloxepan-2-one, a terpene lactone and a monoterpenoid. It is an enantiomer of a (4S,7R)-7-isopropyl-4-methyloxepan-2-one.
16212221	-1.8521128 2.908961 -1.9849055 -2.2990088 -0.267642 -6.2115946 -2.7767863 1.9856392 -4.8789163 3.3924723 4.443356 -4.8739195 -0.024485193 2.3017285 3.0713005 -3.9499445 -0.7740035 -1.043446 -7.079957 4.3026114 -6.3369036 -1.7157013 -0.6454147 -4.560032 -0.3027543 -0.1895133 -0.68968475 4.5244803 -2.6983986 -5.522409 -1.9510796 -0.89680827 -2.0120206 5.0543003 1.551233 4.117272 -0.40695286 4.8836946 -1.523075 1.1106137 -2.2065291 0.45532888 2.1885846 -0.5949388 -4.5279756 -0.43295375 5.0286846 -3.0920477 -1.5138029 3.594294 4.621934 1.1412044 3.7045026 2.2679114 -0.94145584 1.1417135 -1.0447332 -1.8734523 -3.653963 -1.3251238 -0.017191507 -1.3396417 1.6966505 3.6966994 -4.234183 2.8926952 0.66320205 -0.0067479685 -0.29704404 1.5302324 0.13498154 1.9146405 -3.4960606 0.48335683 -2.5302675 -2.7822838 -3.032166 4.3199716 4.5922103 6.662389 1.8180804 -1.2164549 -0.40456796 2.338868 -0.1542427 -2.541595 0.29122344 1.0861171 5.820781 0.13815108 -0.9170889 -2.9281073 -2.2816288 2.260526 -0.1420089 2.477041 1.4631467 -1.0745901 -2.7851052 1.0308768 -3.9529102 -1.7549112 -3.586526 0.15392533 -0.031520367 0.1205059 -2.0972762 -3.309374 -0.16298532 2.00274 -5.8942366 -3.1298923 -4.0906825 -2.6700125 1.1938608 -0.54708815 3.0031922 4.1657352 -2.9555292 6.454983 2.6155555 -0.17821813 -3.3171613 -2.4312317 4.6869802 -5.326623 6.0428357 3.0031803 1.1021672 1.7162275 7.5580926 -2.2297616 -5.2134566 3.839879 2.2420993 0.8601433 0.22077861 -3.2005892 2.0779343 1.0448105 -4.652169 0.6856141 -0.90359265 0.19559026 7.5198097 -4.356879 -1.696075 1.8026533 -2.5109181 0.30990312 5.6185045 -6.565157 -4.4976807 1.025785 -0.86298823 -1.6962088 1.8285156 -1.192023 2.5828505 -3.7456486 -1.5902154 -0.58834267 -4.992245 -0.62054765 1.3223187 -1.6456774 7.1826835 3.5593998 -3.4209952 -1.096176 1.5337347 0.8207484 4.187662 2.2718322 1.4482359 -2.8838599 5.8914866 4.073931 -6.584945 -3.2066295 4.510109 3.5624185 -3.838818 1.0630283 2.7667985 2.580694 -4.315557 4.584498 -0.5437113 1.4161637 5.4321856 2.5674748 1.448643 -1.2562957 -1.0449065 -3.8120608 4.560328 2.5073667 -0.7471747 0.34773445 -1.2982845 -7.231835 2.805626 3.8637106 1.133933 1.2750756 1.9749398 0.3879812 3.0523548 4.1143193 -1.4059646 3.4153383 0.8911802 1.069025 3.5518622 1.4501438 -2.0910578 1.105236 -1.1402522 -2.0712862 -1.5486052 -3.5625975 -4.929439 -0.19588159 -5.3052607 -1.2001938 2.86612 1.6241314 0.2215028 0.46716532 2.8396056 7.151347 -0.8058974 -1.0361636 0.9051861 1.4971883 -0.11962424 -0.2511332 -1.7033899 -1.2319691 -0.6503135 -0.308075 -1.2989206 0.45114204 -2.751545 -1.343044 3.1784673 -1.2159799 -4.903446 0.34839046 2.0008235 3.5714417 2.8452425 0.12811764 -3.2238588 -0.9085804 2.8205743 -1.5104859 0.4322181 -2.2966664 1.1932843 -1.770957 -1.7974689 2.4245236 -1.1730112 -0.8194693 0.19409043 1.1637062 1.093162 3.7462692 0.189821 -2.7188349 1.4111426 5.334055 7.9755173 -2.9807506 1.0432492 1.547551 1.9555128 -3.2059686 -6.4533167 -3.4907763 -2.3005228 5.3644056 5.270982 -1.6138579 5.312002 -0.8119537 4.5049133 0.7502604 4.9970665 -0.93167037 5.2799034 -3.5525618 -0.28970727 -4.356906 0.05370018 1.9160037 3.38522 2.5113664	Propachlor ESA is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor. It has a role as a marine xenobiotic metabolite. It is an anilide and an organosulfonic acid.
72551527	11.933666 27.846914 8.09252 -14.817806 5.875521 -29.435307 -10.675265 17.514544 -6.924895 21.195055 30.713371 -21.696056 2.2067614 8.074516 7.3166428 -14.265779 8.421209 7.352027 -42.97049 13.755634 -23.043695 -19.385303 -16.332335 -27.76681 -22.513603 15.140267 6.212048 29.602823 -13.857531 -20.819397 -0.028913356 -9.554471 -3.2931268 19.7961 33.88066 16.898693 1.8997152 31.275251 -2.010187 12.320536 -11.841404 -13.351247 -6.5913496 -9.186296 -27.35847 3.977033 6.930649 2.358408 -7.224418 13.801056 32.3342 6.4907613 22.30989 16.561413 22.131147 -13.883427 2.0044386 -0.5290776 -8.338524 -16.881842 5.893336 -24.581722 8.335367 27.79236 3.27096 0.24821672 9.577879 0.7178108 9.918882 -9.639963 4.592287 3.6586158 -23.058168 10.975117 -3.5003376 7.0069757 -20.233166 17.147942 10.965398 8.451879 -14.56047 -9.526431 2.189251 19.896173 5.894041 -3.9409974 12.649497 8.336292 29.42276 -18.180025 -0.93507904 4.122261 15.954398 -1.4874852 -10.053677 -0.6976191 13.106097 -0.56844825 8.494912 10.557816 15.698238 11.508311 -16.892073 -2.8151982 -12.9829035 4.1445 0.17985223 0.8140013 13.651183 31.031954 -24.39789 -1.6601187 -25.02608 -7.7117085 14.994057 2.302714 -11.922136 9.168353 22.337938 23.740192 36.433872 -1.2623425 -22.781967 0.4471077 22.228447 -45.123253 38.602886 32.54623 -7.70765 32.071934 25.79397 -10.786042 -21.782433 21.081964 33.201675 -4.622728 13.141118 0.25401306 39.516815 17.496761 -5.835547 -6.3765535 7.664148 21.832825 37.607346 -40.082447 -8.586592 38.387657 -31.143986 1.3274442 14.562138 -1.0772322 -33.36247 4.546856 -9.842995 7.7055955 18.307636 31.206207 38.99374 -12.9813385 -24.700031 9.443002 -22.352623 -17.599604 21.445848 -9.209269 28.860123 23.886127 -21.47997 6.7521806 7.26766 21.446943 9.704836 -3.478854 0.94942904 -4.371471 37.74409 13.145374 -9.666242 -15.055891 1.8749667 3.3430877 -12.099143 -3.6387367 20.56385 3.7129745 -7.601169 -4.4750376 10.825449 9.806228 16.038229 26.673323 1.2683434 -4.3051686 -4.6837506 11.223168 8.535272 2.3772612 4.7154284 1.8420866 -10.479319 -8.99341 13.950453 16.72489 8.302279 -4.553354 3.6008108 -8.8470125 16.261765 9.898792 -2.4397252 5.365974 9.622784 -8.375546 1.8480089 6.196993 -4.1764727 -0.62036645 20.652308 -6.7588334 -7.53092 3.5340886 -15.256199 11.070752 -38.11365 -4.5726304 -14.15567 -2.7411728 -6.0460095 6.588339 3.6843903 15.326629 -7.528937 -13.520516 5.8782997 1.6842638 31.582487 -7.527931 -11.274196 -10.419274 4.5213933 -3.050455 2.123313 -10.916427 14.093984 6.40639 0.76774096 -6.500581 -8.751136 14.586795 24.330797 9.571188 4.5685835 3.1372492 1.9528971 1.2368245 16.406305 -23.426615 -16.434507 -10.627368 4.461656 -13.977237 -6.3983607 -9.228002 11.130986 -1.9619029 12.707973 -2.8231719 21.083237 -9.325029 -6.938214 2.7452705 12.451976 1.9397522 19.746698 21.346844 -2.5007854 -12.609251 11.760204 -3.2899258 -6.0838747 -0.7816898 -13.599797 2.679976 23.359688 1.7309641 1.4045389 -12.501289 15.631773 4.253881 21.936073 3.3524518 20.640333 -7.784975 9.510335 -20.009966 1.0595584 10.063477 7.1254992 10.499478	(3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA.
72214	-0.009320419 6.9760647 1.6935197 -2.067369 3.45524 -10.674265 -6.8183126 5.2322316 5.326578 5.0131507 4.0016904 -8.595469 -3.6885622 8.263294 4.397852 -1.0575151 1.9816232 -1.978794 -14.011783 4.3857684 -5.932423 -3.9259076 -9.811443 -3.386652 -4.4351463 0.25613365 -2.6793368 4.987708 0.69987863 -5.7780056 3.383648 1.1546565 2.0674243 1.9384198 8.367309 -0.17711806 -0.445675 5.764439 3.0637062 -3.7569418 -4.758298 0.4378347 -1.0334212 -0.57453805 -3.9428496 -1.4349205 1.5502197 2.2703938 1.7220423 5.7315493 4.6967425 -2.6302361 4.3700447 3.1102076 3.7562523 -2.1833074 -0.53393686 -1.9101677 -3.1703882 -4.598782 -0.5444717 -2.9154816 2.4091697 1.2152945 -3.434756 -1.6937177 0.6565722 1.5762907 -0.33670577 1.675938 -0.53358364 0.62147856 -4.8605194 0.42738944 -1.4563799 0.6128329 -5.415736 6.3775296 1.7676417 2.4583604 -0.7288575 -2.6562486 1.7147325 4.369421 0.47436103 0.79884887 6.141131 1.2447387 4.7125363 -6.3205853 -1.253433 -2.558989 1.9088137 -2.2909763 -1.5723852 -1.6346679 1.2811736 0.7585114 -1.7295984 -1.0993543 0.9194007 -0.113614276 -6.1951284 0.9851189 3.8631012 -0.10396436 3.3658834 0.61078024 1.6065514 5.752858 -4.223075 0.5271192 -1.3625532 -4.3690104 9.0910845 -3.4019532 -0.24239394 1.9828504 8.171834 5.4636583 7.463261 -0.85637194 -10.918278 0.6374806 6.774493 -6.808766 12.345917 3.662507 -2.2946403 5.6032734 1.8654344 1.8155524 -6.797737 8.087836 12.199554 2.7094996 2.302634 -1.3044341 9.207242 8.207465 -0.2241062 -1.9956052 4.3492975 5.856222 10.035761 -4.959898 -3.928064 10.533867 -10.803865 1.4173802 7.5206614 -0.41791764 -11.050008 0.36307207 -2.7546432 1.6092502 8.780069 6.6500225 8.552461 -4.1615677 -3.3518476 -1.8034042 -8.385889 -3.9605813 2.2710242 -5.6905656 15.196938 3.7509017 -1.5787073 -0.44455215 1.223924 -1.7114193 7.5801826 -5.501981 2.1361768 -1.5172217 3.4949946 0.041309625 2.4195585 1.4715453 -1.2574992 -0.14546958 -0.18446656 -4.008997 7.06005 -2.251894 -1.137032 -2.293479 -0.1898798 -2.9101756 9.6266365 -0.55431145 -1.5694367 0.15397234 -3.6829352 2.2898273 -2.847428 -3.808703 0.7984584 -0.6205869 3.117935 -3.350857 4.1757827 6.626806 2.2470067 1.2280436 0.7864527 -5.834364 4.2022243 4.153835 1.3167584 3.429942 0.2704612 4.8738523 -0.5848152 6.881908 2.7012582 4.017911 0.04061585 -3.6136835 0.15730342 -11.371396 -3.4943402 1.881381 -5.064452 -4.965017 -1.1095105 -3.725323 2.8648689 -3.4138703 -1.2634203 3.8860772 0.4382111 -0.70193726 -1.0935045 1.2274549 5.836562 0.45950684 -2.0681562 -2.3139403 0.87657106 -5.556089 -3.8034334 -0.3474198 3.5217988 0.5226513 1.1916033 -2.7154589 -1.5639513 -2.2600915 4.6198206 4.469223 2.7144291 -0.8067132 1.4701599 4.0304513 -0.043661192 -9.948868 -4.27354 -3.282152 -3.8491335 -3.5123148 0.055074155 3.1123762 -0.9110259 -2.6481748 0.94692063 2.16555 0.29974985 1.031549 0.48850173 3.3512197 3.0682492 0.27503765 10.492336 1.1608337 3.262499 -2.758707 -0.88190466 2.1267273 0.67732805 -2.7532713 0.31959906 -0.15470207 3.176095 -6.6064105 -1.6208179 -3.5228472 3.272736 -2.981839 3.4381266 0.37888202 6.507786 -3.10206 1.6963294 -5.969079 -0.42946273 1.3918705 -0.47617882 1.8983226	Oxetanocin A is a nucleoside analogue found in Bacillus megaterium in which an adenine moiety is attached to position 2 of a of an oxetane ring which is substituted at positions 3 and 4 by hydroxymethyl groups. It has a role as a bacterial metabolite, an antibacterial agent and an anti-HIV agent. It is a member of oxetanes, a nucleoside analogue, a primary alcohol and a diol. It derives from an adenine.
10335676	-1.1290557 7.2645745 -3.028934 -0.75848514 -1.8016435 -7.671075 -7.5181227 -0.24577129 -2.8416455 2.6892238 8.122789 -6.246893 1.0208963 13.146163 4.6766734 -1.7913239 6.6678824 1.3435478 -11.192714 6.312127 -2.0618536 -3.0333564 -0.39086297 -4.456248 -3.2338705 -0.8918385 -0.45912048 10.783779 -1.3085974 -2.0468612 1.3076216 -1.7785548 4.332401 4.524323 2.9436247 4.711094 3.2582974 1.742071 -0.7588306 -2.2224417 -1.3241887 3.2494917 0.7678686 -5.959844 1.4830422 -6.460345 7.8794117 -7.2760167 1.2078335 2.0925145 6.9218564 -2.061755 4.47504 3.1899633 -1.1468358 2.4038575 -4.836945 -4.3430657 -5.2235007 -1.0645686 -1.3236978 -0.41082487 -4.4777355 5.2371507 -0.38409036 -1.3635836 1.1030612 3.1318593 0.966067 1.3178461 1.5277876 1.6979076 -1.2058194 1.1128294 0.13842426 -2.0975947 -7.769098 10.6657715 7.348471 8.544363 0.03976877 -4.992612 0.98995334 0.27790993 -0.65495074 -2.9921312 -2.5391464 -6.696577 9.528941 -3.1840096 -2.581413 -4.940981 0.9971115 0.53682804 0.8800503 2.9934545 1.1971743 0.72706753 -2.8594928 -1.3623322 -0.64106005 -8.843586 -7.1419187 -3.5139165 3.3264623 3.5504465 0.112316564 -7.09602 3.2958539 -0.08244373 -3.3874638 -3.2428777 -4.9911056 -2.7635348 7.154944 -3.7897892 1.7259598 -0.10902744 1.9781027 5.039005 4.388319 -0.011468742 -3.1677823 -1.1991334 8.830567 -10.029964 7.1831336 3.4137375 -3.9949408 2.415483 3.647263 0.9522886 -8.563167 1.8185703 9.453666 4.433905 -0.37580222 -2.812203 1.0393766 8.503238 -2.981747 -1.1715811 -2.1581984 4.7238693 8.26808 -6.020746 -2.02673 1.0197641 -6.009334 1.8545811 8.030464 -3.9204743 -14.66971 3.075508 -1.2562482 1.2988192 4.9865155 -0.7898231 1.3033041 -8.413926 -5.3259463 2.4399986 -2.3089576 -2.6568313 6.7129235 -2.1857529 8.975459 6.140917 -3.5878065 -5.5919704 -0.77934337 1.6895082 5.518682 -2.2282531 2.0705562 -2.8030088 2.7870939 2.0401688 -3.9047222 1.8185086 5.214373 -0.58662754 -7.097828 -4.0736074 3.4249234 -2.64333 -6.38366 2.0994053 0.68577754 0.412664 1.9270935 -1.8745558 2.183165 -1.1919484 -4.7272916 -0.4665072 4.2475834 -3.875296 0.13648273 0.8149189 2.7810187 -7.233181 2.8831413 4.5074563 2.432915 2.3135474 -1.3938813 -1.9420922 6.1094437 2.9787319 -1.1669333 5.947861 0.9783353 -2.7328842 3.5012295 0.23668814 1.0294629 2.881269 -0.124411196 -2.3676429 4.357296 -7.955609 -5.0938206 -0.2902019 -5.085383 -2.0697536 6.2338047 -3.0246055 0.8621537 -3.1936498 3.7018428 8.061707 3.6327775 -2.0847344 -1.5913084 -0.7809143 -3.6432483 -0.6483824 0.33287656 -3.109986 -1.5009204 -6.502283 -4.828893 -1.0391972 0.5932151 -1.3440479 2.0449805 0.43204412 -2.706297 0.7947229 0.6955282 6.781618 5.2060356 -0.38824335 -3.1142726 -0.9965988 4.0032034 -5.656193 0.9009135 -4.293715 -3.1140485 -5.2482896 -5.3122354 2.0681221 -7.412762 0.15489754 -1.2207263 1.1951934 0.42747793 5.156707 2.7805014 -3.8697662 2.3814507 7.84292 8.317343 -2.771542 5.0371037 5.9083405 1.8410473 -1.0735571 -13.220547 -5.911032 -8.755951 8.374807 5.7125454 -4.8576202 3.373678 -0.9057465 7.58809 -0.198933 -0.14051074 1.1186848 8.910535 -1.9017401 1.9675063 -4.1310897 0.55141616 -1.7788728 1.0038978 6.7627544	(2S)-5,7-dimethoxy-8-formylflavanone is a dimethoxyflavanone that is 5,7-dimethoxyflavanone substituted by a formyl group at position 8. Isolated from the stem bark of Pongamia pinnata, it acts as a an inducer of quinone reductase, a phase II enzyme that protects cells against reactive, toxic and potentially carcinogenic species. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxyflavanone and an aldehyde.
3948	1.0807273 5.278816 -5.9885626 -1.0866232 -1.1665653 -4.077458 -9.403539 3.1066172 0.74607253 -0.13360372 3.6258423 -7.808948 -3.9627554 12.51536 -1.1665878 -0.208298 9.404335 1.3461034 -10.674447 7.516347 -7.468192 -2.7174377 -2.3670268 -7.1615973 -1.5519824 -1.7274592 0.38141698 6.1674714 -1.316442 -2.4079685 1.5087095 0.4623795 4.1057353 7.490202 2.7393007 2.3105338 5.226129 3.1082792 -2.0017717 -2.8168848 -2.4626453 2.0444508 1.0746435 -5.9045315 -2.118791 -0.40410537 3.8607087 -4.1846304 2.8280828 1.4079076 4.8420467 0.03593169 2.3618026 4.073693 -4.4458013 0.28235412 -1.3256061 -5.877613 -5.012498 -3.2055364 2.0426464 -1.1770508 -0.53949755 4.455514 -1.9224482 0.49107498 1.0723935 4.474103 0.49273533 3.0358145 0.10780287 0.48977917 -3.0400908 -3.0613394 -2.0247285 -4.5253377 -0.74368376 9.0372095 12.5397625 6.9946575 -0.12680227 -5.957044 -0.15754254 5.4515033 2.5534081 -4.60655 1.1566223 0.6384783 12.827736 -6.7197175 -4.689733 -4.678864 0.06809372 -0.5186771 -2.8856049 5.2776303 0.044251233 -2.5956082 -4.229173 3.4123363 1.2041832 -7.4675407 -6.598987 -1.3140395 3.7388115 2.797118 2.2308598 -0.6137881 -3.4752576 5.0743074 -2.0676 0.53383666 -1.727015 -1.8433373 7.2372303 -7.4770746 -0.19150884 3.366571 4.7077966 7.105251 4.7127047 -3.293832 -7.596435 -0.9718635 5.68682 -5.737058 11.836198 5.7422433 -0.5927578 5.1699767 7.270852 -0.8318992 -14.180917 7.240743 14.667302 4.23944 2.7468746 -1.4496789 4.9756813 9.799179 -2.1176207 -1.3087776 -0.18758595 5.819195 7.6530533 -6.8336205 -6.1839995 7.729584 -5.015825 1.6385031 3.361016 -2.197398 -9.169374 2.040518 -3.4523146 -2.285542 9.084777 3.8934057 3.129453 -6.381092 -4.7737427 -2.5403953 -8.865124 -2.1930454 2.442477 -8.649328 12.282827 3.0828512 -4.4343395 -2.3590934 -0.9434219 -0.3200199 10.3769 -2.4848144 3.9767132 -2.0262063 3.1016695 3.2936153 -2.4165187 3.5254962 6.648802 -0.57876486 -3.6949444 -2.0961285 7.3359203 -3.5299282 -5.264034 4.3282776 1.3851324 2.640224 9.296717 -0.021650165 0.41380888 -2.686437 -3.979685 -2.1945846 0.43769658 -3.1125143 -1.8466319 2.0343356 3.9028177 -3.1344345 -0.27989006 2.2021308 -1.7587377 4.5666103 1.6182158 -4.087663 4.2477574 3.596441 -0.5500045 5.5150714 3.1780534 4.331296 9.112836 1.5159111 -1.103051 -0.6923883 -6.829014 -1.6843376 4.0720873 -6.9488535 -8.046978 -4.2764816 -7.999487 -2.588202 2.5882256 -3.5707107 1.9720802 -3.2455034 0.96077174 7.7905173 1.6234008 -3.0612879 -1.2730645 2.445058 -0.24534965 3.9190273 1.2903612 -1.0888561 1.6365638 -8.843363 -7.577703 4.6189427 -0.769307 -2.5633852 7.3147597 4.79057 -6.2577043 0.09574622 7.215081 5.7309804 6.816718 -0.28146207 -7.5700455 0.24264577 5.940034 -8.93028 4.3791375 -7.68582 -4.256243 -2.3893147 -6.651736 4.1494694 -9.341713 -1.9635686 -0.6115586 -1.337664 2.4731548 2.9643357 5.660941 -1.849651 1.4012656 7.8936443 10.685197 -4.3342757 -0.091777146 0.2384423 -4.0856223 -3.161092 -9.467118 -2.0387611 -5.12569 4.776106 2.5400085 -4.0585403 -0.6137376 -2.004712 2.329828 0.35790178 2.3038707 -2.5612183 11.114998 -4.909427 1.5419993 -9.612924 2.2303948 1.0590206 0.8956603 5.3030095	Lomefloxacin is a fluoroquinolone antibiotic, used (generally as the hydrochloride salt) to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery. It has a role as an antimicrobial agent, a photosensitizing agent and an antitubercular agent. It is a quinolone, a N-arylpiperazine, a quinolinemonocarboxylic acid, a quinolone antibiotic and a fluoroquinolone antibiotic.
64860	-3.758144 1.012788 0.17026481 -1.4386967 -0.9564263 -4.7336855 -4.042483 -1.3638592 -0.7319384 0.93537873 5.6151056 -6.846953 0.59160936 9.419573 4.2191358 -0.9034363 3.2594535 0.20728257 -8.127325 5.6518574 -0.99031913 -2.3326504 1.2938828 -4.965445 -2.0393498 0.3430754 -1.0430169 7.129523 -1.8887527 -1.9111667 1.790983 -1.6240425 3.0138497 4.6844163 0.8129096 3.88896 -0.6155163 3.159962 1.1925132 -0.13560899 -0.89064217 2.8697438 -1.4665027 -5.060636 1.1340613 -5.1775284 3.8995857 -4.296111 2.2753785 3.680265 3.7593875 -2.1046944 2.5998454 3.9841866 0.7963469 1.4654644 -1.6662792 -1.958258 -2.584374 -2.494905 -2.887384 -2.9213877 -2.541457 5.684165 0.65784854 -3.5341973 1.2075526 -0.325062 2.1800861 2.1073983 1.813758 0.68369126 -1.6449196 1.7372274 -1.6999145 -2.0670993 -5.6048617 7.043725 4.147493 5.5001183 -1.7152809 -3.978186 -0.85527027 0.61758894 2.2816765 -1.0877928 -3.306123 -2.1336238 7.7930536 -1.7883132 -2.81647 -0.6926497 2.429272 0.26362732 2.9932818 1.6404858 2.2087572 0.07071786 0.17136298 -0.7491108 0.9577236 -4.710018 -4.252116 -3.2575188 -0.3774818 3.3333964 0.286369 -6.4231997 1.9172661 2.8745725 -2.241643 -1.363447 -5.5649686 -0.97385883 3.3970711 -1.3987948 2.1760433 0.971446 0.5679372 2.3186283 4.0051026 0.5442471 -2.0593362 -0.059268594 4.5245976 -7.198093 5.200156 3.440187 -3.9912202 1.6833394 2.9965825 0.5124646 -6.1112223 1.8365476 6.4537816 2.8170996 -0.22290827 0.6337809 5.7788796 4.329675 -4.5092726 -0.54070616 -2.7013705 1.6832657 6.4633713 -7.864729 -2.208558 0.8328952 -3.5488877 3.3502984 4.0403576 -1.5445329 -9.064602 2.2249691 -1.7596797 4.0137205 5.196153 1.5080783 4.719919 -4.6140437 -7.1825256 0.7099146 -1.5759279 -2.1515508 6.717057 -3.3776832 6.4049664 5.6334953 -3.0464728 -0.11992775 3.151896 2.330022 3.183074 -0.23644942 1.9456627 -1.6723689 5.009852 3.9507692 -4.6440644 -1.775384 3.6661477 -0.49759626 -4.333042 -1.68305 4.77359 -1.3450042 -4.734867 2.6659853 1.0125486 2.5693152 1.887116 -0.1206033 1.802186 -1.564775 -1.9550588 0.42917234 1.6901407 -1.5041908 1.8471352 -1.0722387 -0.043664113 -1.1927797 2.195496 2.8476312 -0.6412965 -0.9194582 -1.4415667 0.6483985 2.3811631 2.8116841 -2.057908 2.9073725 0.58268595 -2.5622907 3.6876485 -0.17138156 -2.4012268 2.9103868 2.2771401 -0.6652096 2.8140047 -3.2598372 -4.5110636 2.2321105 -5.912537 -1.2129318 4.246347 0.42639375 -1.3685173 -2.2200563 2.0055392 5.9664035 -1.8822805 -3.7110276 -0.16679472 1.7514014 0.51960075 0.27232015 -1.185173 -0.19989656 0.16520068 -1.4971089 -0.9736099 -0.8932885 1.3460255 -1.8183606 2.5082905 -0.6668553 -2.0994987 0.16612957 0.173381 2.3148673 3.396542 -0.15319759 -2.0828774 -1.2976937 1.489843 -3.6690438 0.28700316 -3.6009247 -1.0137901 -4.700156 -2.9225051 2.4487917 -2.6458387 0.59670794 -1.3515604 -0.091822565 0.30202636 1.529223 0.002083972 -2.6733384 2.5647254 5.101286 6.2930984 -1.05976 1.7581931 2.2903388 1.8094616 -1.0881882 -7.0790515 -3.055643 -5.325213 3.3878102 5.650599 -2.2428503 4.243829 -0.009522021 4.3782363 -1.0383646 2.885306 0.37982225 6.038888 -3.0167747 1.5405604 -3.0972493 -1.1692781 -1.2712133 2.6172538 5.9245467	3,4,5-trimethoxydihydrocinnamic acid is a monocarboxylic acid consisting of propionic acid having a 3,4,5-trimethoxyphenyl substituent at the 3-position. It derives from a propionic acid. It is a conjugate acid of a 3,4,5-trimethoxydihydrocinnamate.
448457	2.8715043 8.827065 -1.1944021 -4.133098 -1.5289117 -7.0756736 -4.695571 2.6188214 -4.467818 5.7924776 5.5495944 -5.789836 0.15948471 4.7217803 0.80580306 -1.2478743 5.580631 2.709523 -12.463629 4.653494 -4.3694987 -7.197091 -2.1764562 -8.622626 -5.0684724 5.9076467 3.2352207 11.499353 -2.7959175 -5.4581347 -0.2370962 -4.569457 -0.6934062 7.2917686 11.676841 5.7020144 -1.383309 7.785678 -3.632532 3.3361266 -1.8628622 -4.288863 2.0449302 -0.3911173 -8.340698 0.41254416 0.102943614 2.0190299 -1.3245218 6.0131273 6.80574 2.0681562 6.5520344 4.1690655 2.603409 -2.622768 0.16807263 0.88097847 0.09466984 -3.994372 1.032308 -8.28564 0.39818263 10.192255 1.0810765 -1.6896775 1.9746752 1.7817249 2.818297 -6.9684978 2.3980265 2.2746286 -5.148341 1.3818508 0.660314 0.024165228 -5.1254797 8.408074 3.0709925 2.0299702 -5.146382 -2.715288 2.4722426 7.2475443 2.0991435 -3.1733458 0.13754418 -0.64466524 9.581179 -7.214069 2.2188768 2.6131618 5.347579 -1.155565 -1.8502874 1.541221 -1.2984136 0.09727879 0.40030015 0.07234669 3.6591687 -0.7261889 -6.797785 -3.0694525 -0.40765643 4.7834945 -3.2793589 1.2663313 1.3965532 7.096628 -6.475467 -0.8575446 -6.8133464 -3.2488878 2.1391401 -2.164349 -3.7563498 5.91134 5.7454815 7.707502 9.139007 2.1355271 -2.2154706 -0.66590774 6.6602345 -14.112468 8.749904 9.949124 -6.248773 6.77991 8.626294 -2.5539346 -5.9452724 2.5536287 9.623227 -2.1111925 3.8237357 2.1193457 11.23849 4.85107 -2.1070487 0.1358057 1.0295665 6.612796 8.418456 -10.467811 -4.354202 8.0879545 -7.1259294 0.7447412 1.2405896 -1.3952634 -10.522809 2.4133573 -2.2932713 0.57303303 5.400151 7.535425 11.79306 -4.6771584 -11.929094 4.328145 -2.7121713 -5.4530125 3.9132032 -1.501617 7.935441 7.396865 -5.3323646 3.439833 0.1100632 8.522609 0.80390763 1.0798573 -1.8782489 0.6386192 10.2009115 5.7174096 -5.842603 -4.2426763 1.1767151 0.969323 -8.753989 1.1764821 6.696145 2.0156171 -2.8694491 -2.4454374 4.4875903 6.1757274 3.8729954 10.136976 1.233547 -2.0697937 0.6384911 5.558545 5.829134 4.0901413 4.31201 1.9865534 -0.19085944 -0.6724751 2.9749725 2.9333994 3.7168798 -2.3771412 0.81796485 -3.9644022 2.4528496 -0.22293884 0.48275846 2.0845532 4.0436897 -8.022559 2.907916 -0.6935389 -1.807136 -5.2676563 3.6498227 -4.6498427 -1.4862958 4.064582 -3.779196 5.7147837 -11.929752 0.36468238 -6.896862 1.529738 -4.517269 3.3476262 3.6512237 0.39148274 -0.20000872 -2.857113 1.1009345 -1.225434 8.350448 -1.6264784 -6.2381186 -5.7510724 -2.9724424 -2.859048 -0.3400521 -2.0986247 3.4398227 1.8590357 -1.5671363 -0.81159234 -3.9639423 4.1225967 8.106948 1.4132103 -2.9693034 3.8288114 3.139906 -3.1548986 9.748744 -4.504971 -7.18499 -2.5865803 1.6570666 -5.115727 -3.5392478 -2.8203764 1.0205927 1.5131493 6.381323 -4.3487153 6.935125 -2.4134343 -3.3107147 -1.0985441 -0.12256986 2.0281343 2.5981674 9.038792 -1.2689692 -1.9032964 4.000098 -4.782676 -7.4756894 2.3120792 -1.1177393 1.3673908 6.478132 0.9776084 -2.21497 -2.203447 8.280733 5.3866196 3.6051214 -1.0045273 8.669422 -1.9728146 0.8534353 -6.685293 3.8249824 -1.0303618 3.5090184 4.048407	Prostaglandin D2 is a member of the class of prostaglandins D that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,9alpha,13E,15S- stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a prostaglandin D2(1-).
72551577	8.13323 23.018164 5.57056 -10.275131 7.12643 -26.560284 -5.5302877 17.294493 1.4276603 16.24431 20.250267 -17.301197 2.2554498 8.184273 6.142174 -10.277345 8.99806 3.6301177 -38.600822 14.274926 -20.23802 -18.288038 -18.042112 -23.561373 -18.647814 10.888173 5.300661 24.612053 -10.737519 -17.103884 0.43657795 -2.1759944 2.644497 18.890078 26.00093 11.66923 2.3791692 25.261024 -0.37941277 6.2292094 -11.256722 -5.015249 -6.1893635 -9.223238 -23.848513 1.4351723 5.9232697 1.5703741 -3.1413631 12.278371 24.045101 2.1865244 15.6388 14.102663 19.409807 -9.980431 1.7839684 -0.49423373 -6.991134 -15.754906 3.7390027 -17.209743 10.780668 24.38249 -1.5081463 -0.06397531 5.3119726 1.0385624 8.42503 -0.3027376 1.9909015 5.765904 -23.839909 11.902682 -1.8215019 4.505121 -19.306883 14.15441 7.9812245 7.3071485 -12.079834 -8.74834 0.41217905 14.813182 2.6231048 -2.8321464 11.940211 6.478446 23.260954 -15.492552 -2.606626 1.5200884 12.7116995 2.1524298 -6.5312724 -2.4088602 14.462046 -2.6829045 8.816092 7.280025 13.118083 11.160437 -14.915948 -1.9360216 -5.475869 1.9515941 2.6933703 0.40379494 10.400348 26.252996 -20.455452 -1.1121553 -18.336845 -5.511088 13.548599 -3.0333817 -6.578009 6.012004 17.285948 19.90544 25.170748 0.19253005 -24.455496 -0.12709716 15.179457 -32.594677 32.664474 22.134119 -5.7754135 25.841738 19.337723 -4.653588 -20.239468 21.274555 31.068085 -2.5029085 10.620897 1.14786 34.06526 18.040108 -4.508547 -4.208199 5.7613416 18.861452 32.26716 -32.496464 -10.416417 32.29851 -29.51189 3.3219798 15.869502 -0.61657965 -28.138851 6.321048 -10.000421 7.347498 20.44597 26.105974 32.904903 -13.623309 -20.421778 4.0535116 -24.127779 -13.461157 14.306399 -9.790475 31.662075 18.52959 -17.944912 1.8166163 8.459918 17.07147 11.117684 -4.740554 -0.04395644 -5.822174 31.661665 10.894804 -8.55356 -9.37289 1.8071736 -1.5694207 -9.255521 -1.5493703 19.86076 4.4784923 -3.5911248 -5.18796 5.2226477 2.9928246 15.818437 18.880041 2.6899137 -5.880077 -3.2163138 10.547834 5.4032364 -0.79419607 1.4603258 -0.022604741 -9.899576 -9.599169 14.154198 16.281473 3.7548964 -1.5413048 2.8860316 -5.3407655 12.728419 11.645583 0.90709436 5.7681775 4.8324533 -3.1480517 2.861342 9.680636 -7.643298 5.8415585 17.144669 -4.1062055 -5.9552894 -2.9511545 -11.810566 11.288276 -26.894348 -7.0540214 -10.00907 0.8798726 -1.2461519 2.4658368 0.77351636 13.603079 -8.7056265 -7.893263 -0.60449 1.5214199 23.754366 -5.3847566 -7.338954 -6.9506555 3.8943355 -1.6784315 0.39242393 -6.671518 12.350897 1.6928656 1.545706 -9.958575 -6.5441914 6.199718 18.187475 7.139845 4.690335 2.6424425 -0.844706 5.1946387 9.735705 -24.564812 -10.040896 -5.9979024 -1.972636 -12.43407 -6.987813 -4.9321527 8.708556 -2.9699094 11.64495 -0.56048054 13.61989 -8.247518 -3.4886463 2.7893667 12.670457 -1.0425632 19.920483 14.022372 -5.172213 -13.380098 5.287094 -1.1025438 -2.7405784 -4.114185 -10.473026 0.107168905 16.670538 -5.5993385 0.9615256 -8.327386 13.203847 0.29747745 17.328257 -2.9115267 17.241009 -5.794522 5.068206 -18.79769 1.0984783 8.918436 7.744118 9.227727	(2E,11Z)-octadecadienoyl-CoA is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z)-octadecadienoic acid. It is a trans-2-enoyl-CoA and an octadecadienoyl-CoA. It is a conjugate acid of a (2E,11Z)-octadecadienoyl-CoA(4-).
44140633	2.7656085 8.293381 -4.0963383 -7.830612 -0.09112564 -5.024038 -10.713227 7.852087 -3.4736516 3.6579232 13.426302 -14.028152 1.2108651 14.203205 7.2930584 -6.6733236 8.261629 0.15239996 -16.199467 6.1581755 -5.8221946 -7.250914 0.15979742 -8.01557 1.2962198 0.13506302 -2.3240335 9.604799 -5.4524684 -10.96043 1.1496538 -2.4457853 3.4454324 9.285172 2.3832412 8.890651 0.43545386 8.224145 3.1573083 0.21911189 -2.903779 3.1875317 -1.3070488 -12.45528 1.3727595 -0.62453985 10.856644 -4.8090463 1.418451 10.407709 10.032441 -2.2997353 4.6361513 9.131972 1.0798563 -1.3374488 -4.9204397 -8.383174 -5.8210864 -0.308132 -1.019381 -5.156359 -1.1117285 3.6705155 -2.4237294 3.280675 2.1327245 4.4581566 -1.5281868 5.6983976 4.0985847 -2.35592 -5.8035665 -0.9452023 -4.378378 -2.1479023 -9.799317 11.1455345 13.555275 12.614447 -0.3489619 -5.188102 1.2210453 5.950838 0.8523791 -1.7203426 -0.9228591 -1.6767124 13.780725 -5.14442 -2.8823967 -3.9388454 -2.0146823 0.76770407 3.014102 2.4193103 4.3051887 0.6267927 -3.82491 2.3030624 -3.2655365 -10.429174 -9.258907 -1.0014899 3.436105 0.6786779 1.708952 -8.038437 2.080695 3.0094552 -6.6240115 -1.2547373 -6.108571 -1.5398554 9.22799 -3.6625147 3.4638984 2.2930174 3.2551231 11.506149 8.690038 -2.0537686 -5.593544 -4.1566725 11.440676 -10.933871 11.394822 7.562883 -1.650487 5.753667 9.005939 1.5312616 -13.314121 5.9051666 12.090199 6.5937533 -2.194419 -4.1465044 8.712256 13.962209 -6.1310678 -4.471499 -6.0850496 3.9777455 12.840296 -12.681591 -4.088154 4.7755313 -11.447359 2.4560237 9.597014 -4.0820203 -19.121897 3.9710915 -3.3326342 -0.98205274 8.195979 4.126552 2.609704 -11.210688 -4.9689007 -1.5720425 -7.634458 -4.9257145 14.024333 -5.4327703 12.358146 9.7151985 -8.020893 -2.844767 2.0255647 3.7238874 8.420733 -0.4859954 1.3648309 -2.3016083 10.6849575 6.0263476 -5.150994 -0.5347917 8.028087 -0.96157193 -8.8391 -2.7332733 4.3730617 0.43639296 -11.239583 7.3610883 -0.11311484 2.5712883 7.356246 0.9113083 -2.185807 0.3322748 -7.9908786 -6.8680835 3.0416033 -1.5251507 -0.60291964 -1.4788183 -1.1691767 -11.125851 0.12343286 6.818666 -4.3081703 1.6970505 0.60130966 -2.7210484 8.316121 5.543126 -6.1950436 11.51081 4.664083 0.51810753 7.0562057 2.7913156 -2.5552056 5.824502 0.86965215 -3.7550356 1.3208171 -8.259634 -13.074375 -3.0290291 -11.942617 1.6833321 10.124085 -5.610901 3.845032 -7.278716 5.1437435 15.099438 2.1613224 -7.991353 -3.3327837 2.1315842 1.0406482 1.6529901 2.2117517 -1.4996548 2.9803913 -8.3159485 -5.8370957 1.2240921 -1.8992238 -6.2549944 9.835569 1.8195167 -7.790898 2.9964795 4.1215777 8.310512 9.583069 -1.517539 -4.756476 -1.4034042 6.229371 -3.7346535 2.5521944 -14.637358 2.6954885 -4.59983 -9.284125 4.774045 -8.601207 1.2092284 -1.4518903 -0.19641294 2.6004972 6.8458505 4.177403 -4.185535 4.054607 13.381362 14.024851 -7.720992 4.669845 7.310618 4.1497636 -0.23400933 -11.590805 -9.579245 -4.1520195 11.636356 9.383962 -3.7205002 5.4832125 -2.1069186 8.161432 0.8624719 4.1751223 1.9746771 10.252073 -7.530961 3.9722576 -9.543177 2.0773861 0.8367034 -0.6750222 8.270035	6-carboxyrhodamine 6G is a rhodamine 6G compound having a carboxy substituent in the 6-position. It has a role as a fluorochrome. It is an organic chloride salt, a xanthene dye, a dicarboxylic acid monoester and an ethyl ester. It derives from a rhodamine 6G.
5311507	2.312678 10.080339 -2.1397016 -4.248252 1.9506117 -3.7421181 -12.814299 4.0381184 -7.817928 3.9967427 6.3700194 -7.0749893 -1.0596017 10.395637 1.881849 -1.8592927 5.909487 4.476685 -7.38357 5.147566 -5.1868553 1.7744606 -4.960425 -10.670179 0.62435544 0.9612515 -1.1596546 10.946013 -4.808027 -6.3918176 -1.8793677 0.10918749 1.4719353 5.238303 1.9861546 3.2237847 2.7114294 4.9605956 -3.483476 -3.0694478 -4.984509 -4.3921213 6.8938923 -2.5868962 -3.8560047 0.087327264 8.422123 -7.5286436 0.09484082 -1.2515212 5.2245092 0.5098097 5.3955426 0.052981492 -6.3524437 0.47268835 -4.9208145 -4.838421 -5.4247384 -2.0629277 0.84802544 -1.287329 -2.2578137 6.6791973 -0.7094732 1.7457817 -2.524801 -1.822291 -1.8896308 2.5103977 1.770601 2.7170448 -1.1011871 -1.3211923 -1.8185675 -2.4792545 -0.6593652 12.414694 10.886464 8.580063 1.0551218 -5.297708 1.8486075 2.872791 0.09953305 -2.7669067 2.9257488 -0.002303809 13.848975 -5.167623 -1.7206765 -6.083984 -0.9227401 -0.33233985 -3.310803 4.2811003 -6.609615 0.19155881 -6.615058 4.163128 -1.711257 -6.104195 -7.7243176 -2.4135976 1.329843 4.5354466 0.33043474 -3.274214 1.048201 5.239794 -2.866923 -4.2556496 -7.0449386 -5.0236115 8.504419 -4.9677534 -0.73798084 2.8092768 0.5538647 9.121987 2.9284346 -2.3357446 -5.5922894 2.7097807 8.936967 -10.297351 8.594791 8.255739 2.0856967 4.7567196 6.479968 -4.544922 -13.026488 5.5457516 9.316703 3.4165387 -1.5287111 -3.738109 2.564075 4.584815 -5.316758 2.475121 4.7228036 4.0088634 10.029381 -6.6686187 -6.108802 6.9674273 -7.9133162 2.896637 9.4048605 -7.1813965 -8.071962 1.1830221 -2.68483 -0.8965665 3.036159 2.3527968 4.566093 -6.4423647 -2.185905 -1.558536 -11.643475 -3.681944 2.5116796 -4.6983557 13.658163 6.044924 -1.3678603 -0.5484083 -1.893838 -1.4524355 7.1114798 -3.0160024 3.9199052 -3.5150824 4.6154456 0.6991368 -9.775044 0.8549683 8.313878 0.7211911 -6.786441 -2.8298128 5.5010395 0.6377301 -5.9878716 5.5953026 -3.3524036 0.81794095 11.848983 -0.415306 1.3420262 -1.1633248 -6.6427083 -1.3504606 1.9867797 -1.836947 0.0850057 1.7718936 6.4407535 -10.014811 2.5956752 0.5691136 4.683952 2.7290008 0.6170021 -6.050484 3.4788208 1.6854119 -0.042416275 7.0068054 4.4833965 0.82768494 8.108812 -1.2158904 -0.39523026 -1.6724392 -2.9213266 -1.913528 6.951439 -9.590099 -6.641264 -6.4949956 -9.877391 -1.602571 3.7676153 -6.2351975 3.3654432 -2.682518 3.4150722 5.1801453 5.3871717 -1.8938677 -1.0174031 0.3714512 -1.286382 1.863007 -0.4908751 -1.2798171 0.8251529 -11.413175 -7.3914824 0.24627225 -3.2289562 -1.8603066 5.2923803 1.7881702 -7.2559476 4.6435814 8.125327 7.9233575 8.276177 -2.497685 -4.5391436 -1.8640428 6.7245436 -4.9474096 -2.1482143 -11.663186 -0.18283202 -3.4350283 -7.228263 4.562677 -5.6364446 -2.4315526 -1.8666604 -0.42881534 3.6257539 5.506723 -1.1255019 -2.0860696 0.06390685 9.660661 13.266077 -3.9422214 -0.9104951 3.3729863 -5.3528423 -3.974433 -12.355924 -6.059402 -6.8188996 4.114231 3.9276402 -1.777399 4.2973833 -2.0251818 5.305455 0.95458454 0.004692033 2.1775503 8.700372 -3.9158983 5.714033 -5.117111 2.9035258 3.2238646 1.0137832 3.8000627	Clopenthixol is a thioxanthene derivative having a chloro substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a N-alkylpiperazine, a primary alcohol and a member of thioxanthenes.
46926973	-2.3844554 9.010276 -4.0867295 -8.067855 3.9129999 -5.847328 -12.91815 8.118822 -2.0066874 4.6530323 7.408753 -10.469011 3.3654046 14.246347 6.990851 -3.9523053 2.131434 0.88218486 -13.731704 5.431882 -8.890147 -2.944504 -2.252468 -7.4995365 -1.7004977 0.40149352 -1.83797 9.659944 -5.6768184 -8.229247 1.1524222 1.5091618 6.068146 5.5783577 0.23872478 6.971079 5.0297008 4.68725 2.2007954 -0.4371344 -3.0336683 3.947067 2.5295653 -5.239103 -4.8543415 -4.5637484 12.176234 -6.358707 0.45247963 5.1455865 8.258568 -1.5663289 7.096723 6.911346 -0.6322204 -1.4180534 -1.9259732 -6.3890486 -6.6207037 -1.9292753 -1.5958598 -2.946941 0.19782233 1.5831773 -4.037345 0.98716146 -2.3214335 1.3274617 -1.4311779 4.931912 -0.4799682 3.2272983 -5.6179333 -2.795807 -5.2027307 3.2935586 -8.594571 6.571439 8.901818 10.598878 3.0750327 -2.9576201 6.109693 2.1197822 -3.0925477 2.2947822 3.02116 -2.9063642 9.526303 -6.8107452 -8.499591 -8.927306 -0.42259154 -0.12182407 1.7930487 1.5595415 0.62624043 3.1585023 -7.2771425 0.2767945 -5.2872567 -7.029511 -6.447159 -4.5904074 5.909112 -1.1012644 0.6960819 -6.88075 0.82452756 5.0782623 -6.287551 -4.2247653 -6.714998 -6.7420917 8.550782 -5.293281 7.3614736 4.5914474 5.132863 8.598625 5.819848 -4.2675653 -10.042094 -1.8648736 13.371266 -8.973591 13.882259 6.3433743 2.498309 2.3473704 7.860653 2.761943 -10.540886 2.9224439 12.257107 4.2870665 -2.768615 -7.752581 7.9489975 11.575553 -1.3687799 -0.6521987 -2.6289136 7.1012793 11.208176 -14.633175 -3.1499748 2.8279753 -14.350917 2.2247913 13.280965 -4.870988 -17.75002 1.3253953 -3.1203837 -3.3428159 4.604128 2.9569616 3.8879676 -12.495421 -0.7854887 -0.060384676 -10.207086 -3.6973577 7.11153 -8.729574 13.051565 3.8619487 -0.3665155 -2.6559646 -2.2552824 -5.745021 12.127897 -3.2306948 3.930121 -7.024306 3.7761664 -0.44699174 -2.8561034 -0.005962994 9.196135 -1.2516924 -3.060721 -3.2749965 9.503651 -0.6727376 -9.405168 6.3909054 -5.2489233 -0.12374502 17.34846 -2.016078 -2.2770045 -4.3762665 -5.7346973 -5.696174 -3.0516486 -3.2914639 0.19929576 -4.8168473 4.5212164 -11.747422 1.857279 4.243417 -3.6029308 8.045088 -0.3029116 -2.0044005 12.894203 7.148774 0.32774487 12.044217 7.0116787 10.045562 6.2982693 5.933011 -3.6486979 6.935553 -2.744912 -3.2100997 3.205114 -17.99988 -12.192249 -4.4051433 -9.726075 2.096139 12.935358 -7.8288383 2.645462 -8.512507 -3.7436 13.65425 3.0239031 -8.32627 -1.4449209 4.469977 -1.7359223 1.021711 5.1606064 1.2294874 1.9591553 -9.790578 -7.8535504 -0.2301425 2.1373796 -3.3551376 9.7031975 1.1037242 -6.310133 -0.39361167 3.8609738 6.393432 8.410957 -3.9042542 -7.1283517 2.213369 6.9532104 -6.648953 -0.5035974 -10.73327 -1.6185595 -3.6966598 -9.150826 9.222533 -10.319148 -0.16039589 -5.238309 0.42887327 -0.25288627 6.62875 1.8593295 0.4110175 4.51479 12.044028 16.554901 -10.68966 6.054716 5.772662 -1.1473947 0.3534343 -7.02293 -8.930584 -3.156605 10.033075 7.115912 -6.3757277 4.912553 -1.6702765 4.407358 -4.4868526 5.953712 2.9864688 6.0635014 -6.198028 1.4175777 -6.5053554 2.2105336 4.5025992 -1.711199 4.024363	LGK974 is a carboxamide, the structure of which is that of acetamide substituted on carbon by a 2',3-dimethyl-2,4'-bipyridin-5-yl group and on nitrogen by a 5-(pyrazin-2-yl)pyridin-2-yl group. It is a highly potent, selective and orally bioavailable Porcupine inhibitor (a Wnt signalling inhibitor). It has a role as a Wnt signalling inhibitor. It is a member of bipyridines, a member of pyrazines, a member of pyridines and a secondary carboxamide. It derives from an acetamide.
5460897	-0.418199 0.9967861 -0.17955494 -2.5615726 -1.3791186 -3.847918 -0.30424815 0.7948422 -1.3937806 0.51545954 2.2741516 -4.452607 -0.37700126 0.13344915 -1.0868998 -0.7072201 -1.9593726 -0.9474379 -3.2544606 0.902894 -3.9491503 -2.406482 -1.832102 -2.8775635 -0.994633 0.17164913 0.9311145 2.167818 -0.7981193 -2.0633216 0.7970773 -2.746635 -1.2374623 2.4913325 2.5526612 1.7171826 -0.5673954 1.0029194 -0.32837367 2.3442636 -0.8776693 -2.1860797 -1.0649787 -0.89175487 -3.3374374 0.16268554 0.7835298 0.9021404 -0.33344972 3.0286283 3.101883 0.33788186 0.9286916 1.4666264 0.8102767 -0.28693044 1.5263208 0.041617304 -0.99279 -1.4421129 -0.3409313 -3.0012467 2.2594893 3.6491876 -2.2563581 1.493059 2.3781207 1.0118006 0.36884063 -0.23194245 -0.041480035 2.5616453 -2.6880534 -0.95926225 -1.5669956 -0.6252166 -2.1689446 0.92865413 0.6724452 3.557005 -1.7434454 0.16979614 -0.6529269 2.5718882 1.4705127 -2.8323433 0.4321324 1.2412019 2.3020964 0.701774 -0.9577987 0.20008174 -0.41117495 0.34087965 -1.5880642 2.4177852 -0.427216 0.9945909 -1.9800185 0.36245096 0.8140065 0.10794864 -1.4377531 -1.0569799 -0.101046614 -0.7555141 -1.5780212 0.42452437 -1.2740809 0.93343246 -0.9725252 -2.6558688 -2.3222766 0.1809721 0.35965624 -0.46770173 0.754101 1.8816326 1.4611152 2.1152716 1.1804116 1.0917743 -1.8985162 0.22894804 -0.46086895 -2.5746176 3.5747406 3.9280705 -0.46894687 -0.9078254 4.0037007 -0.19576558 -3.0249505 1.2609698 1.0306411 -0.427584 -0.19949369 0.36330956 4.87677 -0.32565352 -1.7391441 -0.55336416 -0.1450263 2.5203485 3.1709497 -4.111862 -0.61018676 1.7434876 -1.5702438 0.26646146 -0.7813396 -0.39968368 -4.318231 1.5686153 1.3349215 -0.90089685 1.5087874 1.9085327 1.7771012 -0.43843013 -1.9951608 1.0207833 -0.40534467 -2.952143 -0.066199556 -2.3009331 3.4451864 1.2086384 -2.0298705 0.5439361 -0.7972848 3.2162745 0.541781 -0.15097608 -0.67477965 -1.6278809 3.8884213 2.7351882 -3.5259838 -5.24811 2.4310536 0.0661279 -1.9726406 0.81581074 2.1137762 0.75967294 -2.0367777 1.079218 1.5090253 3.304995 2.4785848 4.0261045 0.30367905 -2.41985 -1.1033365 -0.1313971 0.6399936 1.4421057 1.5197761 0.6002198 -1.5799243 0.78513026 0.09127568 2.045786 -0.73371613 -0.30243406 1.9165438 -0.3757762 1.647051 1.3628997 0.6011057 -1.1343583 -1.1222886 -0.43259782 0.316413 0.59011394 -1.752274 -0.44933915 1.6981906 -0.14390667 -0.5575556 1.3662201 -1.185161 0.99064976 -4.25355 0.049417287 -1.7891581 1.2089677 -2.6807976 3.1936367 0.2822783 2.5452266 -2.2226045 -1.1322114 2.8741927 -0.6346622 1.3380892 -0.026241545 -0.89260334 -0.12446988 -0.6767613 1.8495365 0.52878696 -0.47697452 1.1571369 -1.2703794 -1.6994447 0.29910955 -3.1635263 0.5684696 2.3465147 1.0736766 -0.516773 1.7592336 -0.8095465 -0.6141191 1.3113563 -1.8769685 1.0489119 1.1968055 0.73632425 -1.169393 -0.16522135 -0.22478619 0.98642737 1.6436307 2.4102793 -0.044623718 2.8601449 -0.4677812 -0.2467036 -1.3198544 -0.37564334 1.5029304 3.0638046 -0.39818427 0.65578264 0.9363555 -1.171988 -1.8636825 -2.7622764 0.63533473 -1.0966903 0.9297509 3.3428357 -0.07373786 -1.063821 0.8823741 2.0469515 0.5433922 4.20584 0.48137775 2.000094 -3.4971275 -1.6303332 -3.3307648 -0.9397035 -0.09062742 1.5140426 1.2855853	D-leucinium is the D-enantiomer of leucinium. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate acid of a D-leucine. It is an enantiomer of a L-leucinium.
91846343	-4.8766108 5.1498995 2.353758 -0.66661626 0.66086614 -21.110624 2.0418136 -0.10552197 10.842285 5.866804 2.5398908 -5.221353 -8.430309 4.0080423 6.2134185 -4.0840316 4.213075 -9.508208 -22.422363 11.767369 -7.5628805 -15.847333 -10.841129 -5.989577 -6.8653784 0.14213964 3.5791771 7.173526 -1.2203245 -6.026405 1.5837531 -2.584164 2.3572874 10.301942 13.676303 2.8986511 -5.9702854 10.831499 2.3801613 -0.10587489 -8.612212 5.470916 0.26231772 2.454117 -4.764232 -0.8998329 0.90025383 5.9462295 -2.4286568 21.16027 7.5332026 -1.6805726 11.99864 4.5097475 13.659438 1.076622 -5.2107744 10.8324585 -3.991988 -4.1581025 6.386804 -6.782059 2.1796312 4.9796605 -9.077533 1.7960181 6.119406 3.3607075 0.8203343 -5.2675414 2.1031597 3.3664634 -11.053416 2.7375228 -1.7481517 -7.652416 -18.517738 11.028475 2.24118 4.387926 -9.388815 -7.946795 -6.1020746 4.157573 5.8908353 -3.9758945 5.707743 3.472849 9.7577715 -1.9788203 -1.5959004 0.742449 -1.7710207 6.715366 -2.3605175 -3.562648 11.428624 0.628135 -1.0409577 -2.421427 7.116626 -0.06470477 -14.60787 -0.28946167 7.7931933 2.4527316 -4.3977304 -0.66814566 2.3063173 6.4436884 -11.35119 5.2372274 2.364991 -1.9809153 13.048684 -8.672515 -2.8216558 7.294141 8.032679 10.875479 9.001555 3.549089 -10.723923 -6.117953 9.316598 -16.96452 17.990627 7.4721737 -10.679147 9.043818 1.4715208 4.9674864 -13.227068 18.533371 18.274254 2.9700992 5.6042213 -4.3366137 17.771517 13.314303 -8.352161 -1.1530029 2.632695 4.8951874 22.95243 -9.255526 -7.8844976 16.851469 -11.569554 0.7337271 7.9296107 1.8944346 -7.5395045 3.0919623 1.4978397 4.3474207 17.787174 8.999891 20.129889 -3.6847038 -18.4245 0.453027 -11.109781 0.3996291 5.382743 -3.4141135 25.616072 7.5455055 -13.879621 -0.25031674 9.568642 11.671931 9.486347 -0.94128156 -3.6246965 0.008721143 16.490423 16.325315 -3.8641508 -3.836777 -9.128615 4.791105 -9.713359 1.6275303 1.7270106 -1.0989506 1.3626077 -6.0595274 4.880714 0.30254957 8.28185 6.1220713 4.6955833 6.7305193 0.8145589 4.80197 4.6230707 1.6411471 1.8184392 1.9538966 -1.8686395 -5.146923 7.044993 14.168759 4.6422215 0.4179411 -0.32849777 1.4599123 0.66081023 8.726851 0.2894184 -2.78363 -6.607238 -2.9890873 -3.2459986 8.591666 -3.0305102 -1.8582628 3.7292383 -4.8078914 -3.0073524 1.573373 -4.3434772 10.076834 -4.4093275 -9.260083 -8.327276 6.501429 3.3815837 7.120537 -0.6883819 4.6202927 1.0230451 1.3738546 -1.6074867 1.8186929 9.73485 -0.9172385 -15.434265 -6.280696 -1.5369631 0.026202887 0.0461452 -3.2140408 6.1359754 1.9110584 4.092877 -7.39618 -4.301765 -2.0887227 3.5084803 4.562901 -4.741008 5.119178 2.8746157 6.313529 1.1210085 -13.69044 -4.7814465 2.9578507 -4.705784 -7.3827314 2.719646 -1.6265324 1.2125401 -5.2986717 5.6501293 7.691857 10.225744 -1.9933906 1.2484777 -0.8438315 1.8248806 4.4656916 15.487217 11.610079 -2.2570586 -7.0365458 8.810363 5.6155105 -3.1327307 -1.1980948 3.0016007 2.973771 12.056006 -10.6561575 -2.8948028 -2.5321536 13.271569 3.515511 9.877789 -8.579071 18.12755 -3.0992546 3.2966242 -16.392517 -3.5637212 -3.082227 10.283418 4.531632	Beta-D-GalpNAc4S-(1->4)-beta-D-GlcpNAc is an oligosaccharide sulfate consisting of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose and 2-acetamido-2,4-dideoxy-beta-D-xylo-hexopyranose joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate and an amino disaccharide. It derives from a N-acetyl-beta-D-galactosamine 4-sulfate and a N-acetyl-beta-D-glucosamine.
10448487	2.1315444 4.443875 2.1381729 -6.8629065 2.2926154 -3.5527997 -2.527097 4.726702 -4.845697 2.8153138 5.463036 -7.551788 -0.6105797 -2.7350194 -1.9543765 -2.9604394 -2.307226 4.3825088 -9.136868 -0.27259952 -5.8424864 -3.4229379 -0.043166354 -12.066142 -2.4478216 6.5942955 0.30144578 7.3565087 -5.2158575 -4.298683 1.7147309 -4.3248305 -2.045811 5.282523 6.2646713 5.4391084 -4.917202 13.758065 -3.087929 5.0266547 -2.98939 -8.227967 -1.2536888 -2.344789 -8.318486 -0.23076376 -2.1189806 3.2698693 -0.17700984 7.640197 6.12654 3.4153485 5.0817943 3.8253622 3.8626204 -6.5970564 2.3070385 -0.43589407 0.18796636 -3.7247534 -1.803751 -10.403307 2.5732775 11.8393 6.2300587 -0.14072587 0.05998999 -2.6936586 2.4747431 -0.7829091 -0.7725773 -1.39599 -3.2711189 5.6907682 -2.4238656 1.1321574 -0.6241425 6.3236833 1.2478426 1.3056973 -6.685002 -1.5919816 1.027525 5.351133 2.0102403 -0.9777978 4.498098 3.9674191 13.388484 -4.7945175 1.9082174 5.0310254 4.090168 -1.9074064 0.97865075 -0.28874755 0.8863346 -0.2236827 5.242998 7.370426 5.6483016 4.3033853 -4.6583886 -1.5801756 -7.178982 4.3986025 1.5479988 2.8307304 2.7389321 8.535395 -4.935081 4.510526 -7.567687 -1.623146 2.6525698 -1.3902024 -2.6919956 3.5325267 5.2739267 8.610886 10.426447 4.069496 -8.250847 -0.9090843 3.2846932 -13.269926 6.9429317 9.66283 0.6732148 5.580447 10.519098 -6.4721093 -3.9644866 5.132966 6.9275684 -1.7096486 3.3947883 2.9178138 12.849291 -0.56318265 -7.805897 1.1064337 0.38075614 4.2109184 11.295032 -13.935392 -4.5999866 11.076821 -7.812308 2.1230435 3.711191 0.798446 -5.6706614 2.826676 -5.3570533 4.055251 6.2211857 10.605942 13.671875 -0.6782535 -8.461983 0.8829012 -5.902175 -6.7214203 8.0033045 1.4544662 6.641705 7.191096 -4.3145804 7.768066 4.8095846 8.403342 -0.7496155 -1.0933049 -2.9823122 -0.6223324 13.327537 5.286293 -11.393697 -12.524961 0.016895298 1.1982764 -4.943271 1.2256589 6.4376097 4.2316628 -0.68743706 1.0999992 5.302544 7.7339463 1.9381874 11.476795 -3.5810168 0.3806022 -0.36099994 1.3236245 0.12544364 6.211913 4.3833427 1.6917572 -5.996694 -0.8916883 3.095425 3.8246698 2.7399201 -7.1299767 -0.5350966 -0.33689123 -1.0903401 1.2329395 -3.7966945 -1.6250662 4.183301 -8.270076 -1.2696635 -0.17120619 -6.495174 -0.60476124 8.1101675 -4.0591154 -2.7427526 5.1942215 -3.5759287 5.0369363 -17.086006 1.0192527 -4.617928 0.8648412 -5.4568987 6.4410186 0.16528949 2.2613676 -4.5775714 -4.4181237 0.96321666 -0.17970991 10.456378 1.2205707 -4.957454 0.8586263 0.120317996 -3.015915 3.9511025 -3.0310006 5.4051003 3.6787972 1.993171 -2.6427875 -3.318506 7.212928 5.051787 -0.3607051 -0.14722791 1.5248545 1.1660916 -3.7003002 4.9744225 -8.321163 -6.0115304 -2.8223388 1.3239485 -5.1188912 0.47559077 -4.3006773 6.4008017 -0.64821297 0.7365631 -6.2238827 6.905986 -3.4879863 -3.8459227 -3.4332073 0.12560505 0.8680296 2.9688091 11.572213 -4.0505314 -5.844892 7.070439 -2.9802396 -4.1179657 -1.9728103 -3.0685978 -2.6341114 9.52407 2.7190313 1.3990468 -0.34142408 6.2007003 5.0118785 6.3087893 2.0530944 7.250013 -1.0509886 4.257572 -8.448587 3.7013872 -0.36655116 3.916349 5.4609804	1-O-hexadecyl-sn-glycerol is a 1-n-hexadecyl analogue of an optically active alkylglycerol compound. It is a 1-O-alkyl-sn-glycerol and a 1-O-palmitylglycerol. It derives from a glycerol.
3246953	6.8292685 10.38165 5.1729493 -17.582024 4.8610797 -11.34933 -7.671061 14.783276 -12.839318 7.4151244 13.581305 -19.045164 3.9148455 -10.74943 -6.008561 -10.487694 -3.5036986 15.257724 -20.88105 -3.5349603 -12.568445 -6.6044836 2.977972 -31.158947 -5.0772853 17.608467 0.32389963 19.51053 -15.311073 -12.985579 2.9549549 -12.869244 -3.3604772 13.334228 14.954508 12.852632 -13.31564 34.678375 -4.333846 18.506773 -7.1135135 -21.011726 -1.6929661 -7.640442 -24.586758 -2.1485233 -7.4943514 9.574554 -1.9107673 16.35281 18.043001 9.721287 13.277594 13.829875 12.032604 -18.034103 4.840985 -5.0034404 0.7092926 -6.1275134 -5.9988503 -26.702711 1.8400308 30.716352 15.317042 2.0716972 -1.8665713 -3.9511638 10.808561 -3.0992692 -1.800409 -4.820056 -11.867678 15.943152 -5.8711905 0.32031614 -3.3220897 14.665216 3.020814 4.330959 -16.930885 -4.6691403 0.37926418 16.89042 6.178483 -0.036039155 9.178612 9.7263775 29.864891 -15.869104 7.527898 16.847658 13.671929 -2.0598364 2.0809805 -3.3572788 6.3200417 -1.9712038 15.444408 18.534678 13.404371 11.196526 -11.566024 -1.3250811 -24.496614 12.753502 5.7660694 1.5567441 7.482316 23.451519 -9.720512 14.257927 -19.798586 -3.3527267 2.5394058 -0.17829427 -3.6666617 9.248725 15.046522 21.437628 28.008211 8.562367 -17.05643 -3.1352 9.58612 -35.987083 17.572376 25.991844 6.628429 16.115519 28.544008 -17.563805 -9.468005 11.861282 17.504442 -4.802895 11.089306 9.352987 32.07576 -0.5836978 -17.625652 2.7664897 -0.99875975 10.85454 27.294836 -37.470848 -12.394074 26.590876 -19.56954 4.4091907 8.762909 1.0766249 -15.369949 6.4725757 -14.204497 9.805182 15.8578205 26.64215 37.3569 -2.0797071 -26.125856 4.769616 -15.011493 -19.001928 18.475681 2.7677133 15.684782 24.001654 -13.197458 19.167143 12.361896 21.712555 -5.143237 3.5324924 -6.6323147 -2.2382753 33.89571 12.768215 -31.861198 -32.714905 4.19317 3.3627937 -11.942218 4.377825 17.534943 11.730569 -5.505685 3.3538032 12.895603 22.44969 5.103335 32.29883 -6.590324 -0.7578183 -1.8325306 0.9566654 3.1322489 18.910545 12.636869 4.774598 -19.412941 -3.0864584 8.194389 9.965302 4.023974 -19.116924 3.0044878 2.3174305 -0.6896971 3.6453798 -12.456181 -3.3152645 14.447195 -23.362299 0.5475742 -1.6647031 -18.310625 -5.5614443 23.479868 -7.6209855 -8.632526 15.490366 -14.946535 12.524848 -45.95113 6.655326 -12.069747 1.7904855 -17.47816 17.831827 1.6998711 5.679781 -15.032631 -14.293702 2.4667416 3.7671745 30.472227 1.134404 -11.1198635 3.4939852 -1.9450927 -7.1304584 9.130995 -6.220271 7.436951 7.490171 8.047705 -5.914912 -9.499071 18.472105 14.573253 -3.5677593 -4.435542 2.1824963 3.9368405 -7.1068683 14.656708 -19.123297 -16.377161 -10.73654 4.9207244 -14.764999 -0.31656498 -12.204221 15.6333275 -1.3255409 -1.0583152 -16.948463 18.460209 -8.395414 -13.638671 -10.31446 5.501157 7.4430685 2.1437387 28.327625 -11.842496 -12.746631 18.769358 -10.04813 -13.057464 -3.5728998 -8.179941 -6.549924 21.285545 11.670795 5.7317204 -4.8939743 15.2769375 13.27941 22.298756 7.167587 16.150517 0.0181261 10.590358 -18.972965 14.892173 -2.4939346 10.588613 14.140892	1,2-dihexadecanoyl-3-octadecanoyl-sn-glycerol is a triacyl-sn-glycerol in which the which the acyl groups at positions 1 and 2 are specified as hexadecanoyl, while that at position 3 is specified as octadecanoyl It has a role as a human blood serum metabolite and a Caenorhabditis elegans metabolite. It is a triacylglycerol 50:0 and a triacyl-sn-glycerol.
6475746	0.3933988 4.28308 -0.18863308 -8.454153 -2.125618 -8.619764 -1.8777789 2.2510822 -4.5529957 1.1965104 7.88681 -7.895433 2.8500023 -1.3979051 -0.99692637 -3.9715068 0.14959806 -2.2006254 -9.812751 5.395705 -5.7578926 -5.947917 -1.8361777 -7.3435097 -4.7799315 0.27939057 5.57413 6.218625 -4.117143 -6.862507 0.71494865 -4.034624 -1.2175877 6.6060553 5.5176177 5.1188293 -0.3661196 4.6278443 0.9354137 7.2387743 -1.4502006 0.5066232 -2.987618 -2.8664715 -6.6933794 -1.1494017 -0.41600025 0.6763191 -2.1402342 6.0196004 6.7985535 2.2263927 -0.589752 3.853075 3.41529 0.089439735 3.1725073 1.911037 -0.6117732 -3.7837272 -1.4223924 -3.3164735 5.356189 6.2722683 -5.2712417 3.8377647 5.653037 3.4791899 1.9989891 -0.25417417 2.2390602 5.9891195 -8.407564 0.24376532 -4.7835045 -1.4302963 -7.446983 2.443346 2.6992218 8.953932 -7.8574686 -3.4958322 -3.2007537 6.569131 5.6777544 -4.888981 -3.9499466 2.0131567 6.8948193 -0.8037073 -2.327037 0.50482976 -0.117323086 5.470141 -0.8728332 2.2929516 1.4830222 -1.2520291 -4.1556396 2.1063356 4.161173 -0.43288827 -3.8499622 -3.623174 -0.36385614 -1.172912 -2.6071556 -2.6591315 -1.4988179 4.469605 -4.2939734 -5.0932136 -7.9540052 -0.081976354 2.098065 -1.0535946 0.93576944 6.101353 1.0300039 5.2706943 3.304702 -1.282964 -2.2066076 -1.1140215 2.822441 -7.9214244 9.21816 7.960511 -2.2706902 2.2461238 8.388938 -1.7493855 -7.3451343 6.9560347 4.8280168 -1.8611364 -2.1720934 -0.4218362 11.702638 1.965009 -0.9137238 -1.8799133 -0.78808665 4.0357256 7.9704533 -12.194318 -3.5726492 5.517016 -4.3032446 -0.33868086 0.37894905 -0.6726458 -5.395824 4.647863 0.56420887 -0.62058413 3.9502604 4.300438 6.2483535 -4.6971126 -8.167395 1.134948 -1.2717061 -5.898777 3.3017805 -5.2976947 9.75527 6.1136293 -4.973427 -0.9153028 -2.2438934 7.631617 1.7141522 2.2832475 -0.97015226 -2.6344926 9.949121 7.4460983 -8.651309 -10.111437 5.726573 -2.6926482 -5.8584156 2.852578 4.9786797 2.392031 -4.7028522 1.5581063 1.8534571 5.080833 5.429767 6.2145 3.8665485 -4.8125052 -0.40063432 1.5058863 6.2825503 1.6645509 2.8910542 -0.47330076 -4.016888 -1.3556385 1.9035864 5.0230465 -1.763851 -2.886116 4.386184 1.3209751 4.881292 2.544081 0.7212788 0.005926661 0.97820586 -2.3075805 2.6350644 2.4857838 -5.081693 -1.0939219 3.2434034 1.636548 0.5415044 4.741884 -5.562447 3.7995813 -8.551468 2.9386795 -2.209649 3.7850504 -5.482449 4.8219523 1.2341719 5.313617 -6.447867 -4.4845204 2.4008663 0.6424209 3.167467 -1.991011 -3.1667972 -1.6459372 1.253145 2.9648833 0.9047638 -2.067618 2.0800166 -1.956128 -2.4946053 -1.164421 -4.2155957 2.1269183 5.9018474 3.3434153 -0.9746174 2.5196114 -3.4263446 -0.5324986 5.699361 -2.5280175 2.085662 -0.4385093 1.2680562 -5.733263 -2.239317 -0.70043224 1.0355058 2.9909859 5.332354 3.5773225 4.7288814 -3.4576087 -1.733879 -2.631459 2.1767066 4.726206 4.2972827 -1.2339306 -0.26074755 2.0103803 -0.3650717 -1.1454715 -8.762429 2.360869 -1.5521235 3.431198 6.040922 0.694703 1.4519131 1.1623247 3.727023 -0.765637 8.713932 -1.2085891 4.4113603 -4.571229 -2.5365987 -6.809253 0.38524246 0.5516224 3.4018815 4.277102	Leu-FMDP is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-leucine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide and a methyl ester. It derives from a L-leucine and a 3-aminoalanine.
3715	-2.1427956 5.088511 -3.0686288 -4.191218 -0.49266437 -7.1358895 -7.2315273 3.9181533 -3.0044408 1.0390108 6.574858 -8.586428 1.2567801 9.938346 3.255692 -2.1995237 4.668108 1.0027674 -11.422488 5.4918823 -5.084808 -3.047436 0.51820517 -8.539918 0.8796293 -0.8426748 -0.53882134 9.270467 -3.7272744 -5.755349 -1.9675852 -2.0973692 5.96062 5.972903 -1.289173 6.7476354 2.5740547 3.6742656 0.2037783 1.8183376 -2.9718592 3.2819004 2.077884 -6.4280934 -2.1946402 -2.7646885 8.163557 -5.575792 -0.26452696 3.4074302 6.2452817 -0.22972673 5.1012306 5.4385166 -0.38031232 0.3105913 -4.208089 -6.8437896 -5.160332 -0.49646646 -0.70810735 -1.0109192 -1.4831655 3.6308117 -3.2108295 0.9164946 0.032052226 1.4281483 -0.26657918 3.446245 2.235082 2.589996 -1.8153858 0.43807524 -2.634986 -2.5773783 -4.6094604 5.805007 8.105972 9.025955 1.80059 -6.3600025 0.6759304 0.3525888 -0.5838097 -1.8604317 -0.66576266 0.4508632 7.938795 -2.6347234 -3.1707716 -4.566788 1.4119021 2.4764159 1.7104443 3.363455 0.30325836 -0.08855672 -6.583534 -0.23632707 -2.0868409 -5.627659 -7.503257 -3.4231837 1.938796 1.4455161 0.3637839 -6.0090933 0.80666757 3.4694016 -1.8132929 -4.322208 -6.2846417 -3.8510492 5.6412907 -4.4283066 5.891147 2.6857958 0.01647378 6.0632973 2.1031377 -2.8722699 -4.721472 -1.8879031 6.4291134 -6.3954935 6.620357 5.5232735 -0.3074695 2.7450643 6.6376157 0.53710467 -10.100914 3.509987 8.325158 3.7143667 -2.3362317 -2.3954527 5.051656 6.34646 -3.4085016 -0.7407701 -1.6255187 3.066525 10.192935 -9.793838 -3.2991638 3.2646668 -6.3482347 2.6694674 8.419403 -4.2533946 -12.636983 1.4361391 -0.96103334 0.23545998 6.312536 1.1227112 2.4908876 -7.371005 -4.6365848 -0.8806003 -4.917676 -4.335681 5.3306494 -6.2483582 12.597731 6.133746 -5.0780945 -1.866694 -0.043368712 -1.0084975 8.037876 -0.65679085 3.438921 -3.8629737 5.629413 1.2891983 -5.378993 -0.5388611 9.497808 -0.73351246 -5.867322 -1.5273409 5.404194 -0.24258885 -8.663326 4.0267572 -2.074168 0.9987994 9.811527 -1.3035601 0.4352769 -2.7499466 -5.4354577 -1.795222 3.0305693 -2.207128 -0.78261703 -2.333603 -0.061318085 -8.712562 1.4693109 2.813234 -0.6454987 2.2533133 0.9882887 -1.521024 7.634103 3.5456357 -2.2243714 7.9181266 3.1621516 1.1127796 6.996932 0.8741025 -3.8172214 2.1788936 0.15683007 -2.3739126 3.340796 -7.906192 -8.957301 -1.4095297 -8.497822 1.2020813 7.3077054 -3.7708578 1.0108937 -3.9759235 3.7416046 9.515358 0.5558075 -3.9890323 -2.2618434 0.9864438 -0.43005612 0.74122703 -0.0072152503 0.30890706 1.6223891 -4.985995 -4.0355973 1.2804562 -2.19837 -3.9802485 5.7362 2.1494849 -5.729173 1.4794607 3.469756 5.59763 4.303987 -1.7317958 -6.3018665 -0.9721274 4.317829 -3.041004 0.93393934 -8.148367 -0.37700164 -4.5683603 -5.444063 5.053093 -8.152088 0.35844666 -2.4185982 0.25926572 0.092396595 3.4666116 2.024718 -2.5470915 3.1805723 9.749318 10.925096 -5.8796344 2.204227 5.900245 -1.7521818 -0.6128345 -9.885447 -6.756055 -5.173218 5.9139347 2.8849988 -2.6736176 5.4470024 -0.57407755 5.155219 -1.936681 4.1424847 1.8925349 7.9219627 -5.5793715 2.3472457 -4.01768 1.4845216 2.0813296 2.7739182 5.387957	Indometacin is a member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the indole ring is substituted at positions 1, 2 and 5 by p-chlorobenzoyl, methyl, and methoxy groups, respectively. A non-steroidal anti-inflammatory drug, it is used in the treatment of musculoskeletal and joint disorders including osteoarthritis, rheumatoid arthritis, gout, bursitis and tendinitis. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an analgesic, a gout suppressant, a drug metabolite, a xenobiotic metabolite, a xenobiotic, an environmental contaminant and a non-steroidal anti-inflammatory drug. It is a N-acylindole, a member of monochlorobenzenes, an aromatic ether and a member of indole-3-acetic acids.
552114	1.5049751 2.2749774 -0.040233895 -1.8361063 0.5529495 0.44817328 -3.2255478 -0.6500921 0.6198989 1.3734059 2.741577 -1.3586401 -2.3984494 3.1892533 0.37095708 -0.45138672 2.0850866 0.53724396 -4.7108235 3.2673142 -2.8113837 -2.3923156 -3.4197795 -3.6280808 -4.922021 -0.017254278 -1.5812653 6.925255 -1.4769524 -1.0849816 2.885459 -0.36327925 0.69097435 3.6944363 5.7449293 -0.24351338 -0.72494066 7.0774817 -3.5759437 -2.464111 -3.4007282 -0.14316739 1.2176998 -0.90386635 -1.1948032 -3.121857 2.242799 -2.3323877 -0.080004826 4.5841875 3.5671449 -2.8562107 2.4633512 -0.7598928 0.74163175 0.28513876 -0.4006544 0.8109571 -1.4809 -2.076169 -0.19749823 -3.7249653 -0.26610732 5.488565 1.8443568 -0.84414685 1.4651831 -2.3273587 2.2771006 -0.5090572 -1.0500304 0.50272673 -0.794683 2.21716 -0.69239765 0.582319 -3.3936207 7.3815103 0.5102335 0.9719858 -4.7331777 -2.1042783 -0.11023373 -0.19986239 0.55396515 -2.6220045 -0.3584573 0.47308967 9.903898 -2.4607465 -1.5660923 0.12851274 0.89326155 -0.68448186 -3.1363077 -0.79999495 0.4374836 -2.837313 2.177251 1.5686154 3.374769 -0.76257646 -1.6952124 -2.7373903 0.5584298 2.3332922 1.5261194 -3.6680377 0.013667721 6.2619348 -3.753109 1.2271361 -3.1107554 1.4013989 5.458956 -1.5513111 -1.8056966 0.50650126 1.8228272 3.4227958 3.0019176 1.6526189 -4.1960335 -0.40554675 2.4154873 -10.016596 7.109168 2.509117 -2.1495972 3.3556614 2.7082133 -3.2692797 -3.9591908 6.165908 3.9705224 2.8330395 2.1487753 0.88513625 5.053461 2.8326485 -1.9658426 2.0868058 -0.56371343 1.199044 4.3526206 -5.0353155 -2.4525595 7.783234 -4.179672 0.24443382 1.9395274 1.3252927 1.404191 0.62629163 -2.943251 3.3930457 3.6478775 4.3808875 6.6576667 -1.7706468 -5.5105004 -2.1640775 -4.0986314 -2.0131195 3.6178284 -1.1362644 5.850082 4.2320137 -3.8131237 2.669426 4.7010365 3.9331827 1.671405 -2.8675942 -1.113162 -2.1266296 5.0554924 3.0797255 -3.6456876 -3.6668942 -1.9294131 1.0478812 -3.2714725 -0.71299064 1.8949685 2.1700983 0.89238405 0.49059096 0.8552946 0.8484683 2.27757 2.582799 0.5075947 1.643065 0.28840598 -0.26958078 0.24037555 0.83952534 2.101144 1.4861152 -3.6487446 1.2794824 1.2991604 5.0843325 2.4419465 -1.2587913 -1.1152396 0.33436537 -3.194364 2.9045482 -2.4633226 -4.4969068 -1.1942568 -4.6670914 -0.7573786 2.3408911 -0.38532865 0.13133505 -0.08726975 0.7616138 2.0460904 -0.29365805 -2.4247336 0.47085974 -4.4939914 -1.4013622 -1.1867044 -0.17631947 0.067810506 -0.014501192 -0.02444446 1.1650722 0.13450065 -0.91230065 0.50695765 1.3227749 2.8570418 2.531752 -4.2084665 -0.042947907 2.7904787 -1.3681133 -0.5995282 -1.1040524 2.4893882 -0.69208753 2.406336 -1.0525593 -2.4142973 -0.34710836 0.7036868 0.23047389 4.423093 0.035550304 -0.5183326 0.8447609 1.52556 -6.2599196 -1.6579255 -1.8354586 -1.160542 -1.3454056 -0.661635 -1.5297542 4.0798244 -2.847766 -2.0185273 -0.062307168 0.11513922 -0.14386329 -1.8730326 -1.147823 2.4480414 -1.2024356 7.0156407 3.2403212 -0.2948119 -4.4336433 -0.66612375 1.2960118 -1.7487429 -2.0934591 -3.1614046 0.96025133 4.3509645 -2.4408321 -0.82561076 -2.0685203 2.5655477 0.6821803 0.58486456 -0.19241871 5.9946337 -1.5314605 4.9312716 -5.122437 -1.3257623 -0.47325063 -0.4963057 3.3391852	2-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxolane is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 2-(2-methoxyethoxy)ethoxy group. It is a dioxolane, an ortho ester and a diether. It derives from a hydride of a 1,3-dioxolane.
366	-0.14567475 2.7067533 -1.5574644 -2.4911828 -1.631911 -4.4463964 -3.9931307 3.21273 0.6002555 1.4502206 5.4969535 -5.6533613 0.2841171 7.806803 3.2902539 -2.5086997 3.4419541 -1.0089321 -8.152019 2.4943218 -2.2384603 -4.0597253 -0.4430399 -3.2852867 0.31357038 -1.312394 -0.66623974 6.0762653 -1.980783 -3.9847503 -0.31323472 -1.0375973 2.6146116 3.1665301 0.6559154 3.5986488 0.42794663 3.3215468 1.0434874 -0.49216828 -0.16818666 3.6421397 0.678475 -6.07894 0.821825 -1.2040126 5.100045 -1.7873796 1.7693973 3.9755075 4.8063817 -1.1954384 2.1297634 3.5709696 0.10360561 -0.42907065 -2.7811747 -4.459238 -2.332223 -0.17401809 -1.5975236 -0.31343836 -1.3863084 0.59438896 -2.2978969 1.4690711 1.1717961 0.95075405 0.6920166 1.6176876 2.088751 0.5110104 -1.8562182 0.5603907 -2.15015 -2.0454895 -5.614102 5.6875863 5.293875 4.7934747 0.08775386 -3.2363713 1.1170341 0.7581247 0.44700292 -0.8791813 0.22910067 -0.68264645 5.5788527 -2.6938603 -2.0219505 -3.2503905 -0.51376235 0.92578787 0.74352974 0.25613892 2.335463 0.69572806 -2.346159 -0.3218913 -1.7797273 -5.1185336 -4.3195686 -1.042162 1.5137438 1.2146082 -0.0114724785 -5.119321 2.0838354 1.2700075 -3.0200386 -1.4024546 -2.730336 -0.7556283 4.69299 -2.2362294 1.8343493 0.7741966 1.4955205 4.773875 2.387214 0.017639577 -2.1777265 -2.7979631 4.689752 -6.401716 4.566535 4.2183037 -1.4256752 2.6844285 3.423237 1.25312 -6.12542 1.8661542 6.3488827 3.3284605 -0.89769393 -1.4611049 2.9987402 6.502546 -2.4210927 -2.07157 -2.7382586 3.6387844 7.635557 -5.8510013 -0.5266279 1.4902475 -4.321259 -0.37340975 4.3040757 -1.7025485 -9.451461 1.2985563 -0.7127007 0.21153934 3.0211625 1.0808382 1.4168648 -5.5263987 -2.397822 0.3177066 -2.6096945 -3.8195214 5.0092797 -2.4001732 5.9926705 5.0649433 -4.103672 -1.4716574 1.0610458 2.703133 4.2040095 -0.041875586 0.6688256 -2.190241 4.4563675 2.4107285 -2.5204954 0.7419784 3.6248982 -0.13633707 -5.386965 -0.81860316 0.9160411 0.122869566 -5.596655 3.121494 -0.8985482 0.29486358 4.5746536 -0.34777537 0.3443427 -0.34360623 -2.7341805 -2.1924253 2.5393016 -0.24624273 -1.7896036 -0.6218291 -0.86548007 -4.714603 0.48098916 2.7980158 -0.9763961 0.7113842 -0.36516893 -1.223444 3.8592517 2.1248815 -1.9916624 3.4516745 0.70089144 0.5202535 2.7606552 1.9063469 -1.3386964 3.240331 -0.6670687 -1.3836217 0.7233698 -4.291229 -5.903128 -2.427109 -4.259326 -0.036521845 5.6258636 -1.1894982 0.99724185 -3.057838 3.3616092 7.703926 1.6093264 -2.7531607 -2.8801975 0.08215155 -0.50166714 0.8150872 -0.8296419 -1.443373 1.6356769 -3.0595503 -3.0139825 -0.22516765 -0.52522826 -1.9809453 3.3926287 1.309658 -4.0843563 0.56601596 0.786541 3.8149953 3.2108326 -0.80022573 -3.2422352 -0.061745316 1.7414525 -1.6046989 0.9575392 -5.4977803 0.67066675 -2.4179416 -3.0309331 3.3848956 -5.9272084 0.9323579 -2.5306487 -0.14918455 0.08444107 2.7536857 2.1875281 -2.7623153 0.5004768 6.6557493 6.8093705 -3.1602707 2.0525806 3.1584768 0.9521754 -0.69367164 -6.8838973 -4.4656353 -3.4337213 4.590978 2.6175697 -2.4396439 2.3876224 -0.26750413 5.1482315 1.5709577 1.8134253 1.1078501 5.5212226 -3.116176 1.2897451 -4.2685623 0.13364947 0.006652318 0.0071762055 2.9151607	4-methylumbelliferyl acetate is an acetate ester consiting of umbelliferone carrying a 7-O-acetyl group. It has a role as a plant metabolite. It is an acetate ester and a member of coumarins. It derives from an umbelliferone.
93528	-0.99697554 5.46947 -1.3123317 -5.036494 2.0563507 -6.210329 -7.8397207 3.677535 -3.7350588 1.7843585 6.928861 -8.414278 0.08710227 3.9599082 1.8783658 -1.9505628 0.8671534 1.1617503 -12.1296835 3.0327876 -6.6332607 -2.5860107 0.24345836 -7.178574 -1.8705584 1.0543574 -1.7002612 9.31826 -2.7825282 -5.865522 0.053003144 -2.516501 1.9278665 4.408701 3.0531778 5.6595583 0.44602537 6.322671 -0.061047666 1.734319 -3.4616604 -0.9108099 0.13408208 -5.609199 -5.4324274 -3.0766408 5.1920214 -2.7337444 0.41381016 4.7274575 7.0314074 1.0049611 5.299022 4.176408 1.5577097 -1.9580185 -0.5731036 -3.9822347 -4.752143 -2.1373656 -1.9256139 -3.46104 0.8697403 6.36331 -0.92966104 2.1560175 0.70858306 0.40987208 0.90015835 2.5861766 -0.007102493 2.7494462 -4.387245 1.9703549 -2.6078434 0.35293168 -3.8365138 6.9336133 5.4673185 6.636633 -0.97038543 -2.290673 0.26703194 2.2367928 -0.62602043 -1.3628386 1.6840466 0.58743185 10.360873 -3.4821317 -1.230428 -3.6741037 1.961236 1.0046914 1.0547882 2.363393 -0.4971639 0.4060465 -2.015674 1.4392954 0.5496106 -1.2299515 -5.899905 -2.8506079 -1.3715994 1.7245318 0.39195904 -3.1863105 0.57831866 5.6439238 -3.2633524 -3.7532282 -6.8481493 -2.387299 4.5930047 -1.6250092 2.2419248 3.8935938 2.4380567 5.2497826 5.670507 -1.5848701 -6.3607874 -0.81548625 5.600281 -8.91893 8.654551 7.223945 0.3233109 2.7408614 7.4641156 -1.8211032 -7.8708763 5.5025463 7.8590274 2.810968 -0.8150031 -1.3939664 6.314233 4.298811 -2.9702628 -0.5245136 -1.6239182 3.1087823 8.661008 -11.524907 -2.5358133 5.021364 -7.069463 1.4330652 6.527453 -2.4055674 -10.26951 2.0526745 -1.0400763 0.35688516 5.8107004 3.5081108 5.048769 -5.5658817 -3.9342349 -0.14219499 -6.3001065 -5.110283 4.277961 -3.9627914 10.522804 6.280906 -4.243092 0.17590417 0.40869474 2.1215358 4.775662 -0.7714513 2.0639455 -4.0932293 5.773521 0.31342024 -7.1324434 -5.027894 4.844532 0.6973945 -3.8324153 -1.128043 6.4060984 2.0762448 -5.5290527 3.3773127 -0.50392705 2.4233398 6.7682495 3.3351803 -0.7554919 -2.5834596 -3.2576923 -2.8016195 1.7898873 0.32248086 0.17114457 -0.7035649 -0.6419803 -5.525569 2.9012828 4.0953717 1.0666376 0.57875806 -0.40812883 -1.2755098 4.8787723 2.5649796 -3.9687183 3.6578305 3.2842662 0.015568912 2.8265152 2.2323384 -3.3624625 0.759556 1.3368362 -1.5824305 1.6364417 -5.595222 -7.0034103 -0.27970377 -9.696472 1.1144804 2.621749 -2.7099469 -0.9710235 -1.020581 2.8420105 7.136158 -0.6105162 -4.2065845 -0.09619059 1.7459348 4.4465966 -0.21374413 -1.72045 0.59138906 -0.116654366 -3.4703755 -0.059382588 0.5325196 0.76371837 -1.1029071 3.629418 -0.043519095 -4.928758 1.6544966 3.5840697 2.776204 3.096593 -2.216102 -3.035012 -1.3194062 3.5384588 -4.163347 -0.815881 -4.573367 0.63282436 -2.5189939 -3.7032466 2.4331303 -0.7959252 0.20450243 -2.616384 -1.1521888 2.028551 1.8435478 1.3385917 -3.8793676 2.30449 5.496001 10.643295 -0.715976 1.0086067 1.2374738 1.049307 -1.1645006 -6.731449 -5.5956297 -3.832159 4.158492 4.480392 0.7777504 4.1904893 -3.5520186 3.890718 -1.1075604 4.8514304 3.9714456 6.332426 -5.466104 3.1930096 -5.4176884 1.0810515 1.9186777 0.354953 3.993857	Heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate is a member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a 2-[(heptan-2-yl)oxy]-2-oxoethoxy group at position 8. It is an aromatic ether, an organochlorine compound, a member of quinolines and a carboxylic ester.
6148806	2.191266 1.8853492 1.4973352 -2.6479673 -1.0637178 -2.2831695 -1.8293159 1.3055531 -2.742015 2.3490164 4.5002823 -2.2186782 1.8872018 -0.57902837 -0.1589616 -2.123918 1.0830494 1.1061019 -3.2329779 0.61829615 -1.6835163 -2.1045902 -0.061975382 -4.1416497 -1.739221 1.4934981 1.490259 4.367007 -2.0205286 -3.0890138 -0.9239437 -2.4000547 -0.6755285 2.2888236 3.922003 2.0266457 -0.07503134 3.1308138 0.20615064 2.9557867 -0.27838784 -2.1960375 0.12681404 -1.0676074 -2.12208 1.485852 -0.11623823 -0.13059056 -0.73921025 0.6793536 3.205962 1.0008512 1.7254332 2.42059 0.77609664 -1.2852196 0.13258325 -0.27891108 -0.35190016 -1.0908855 0.346466 -2.061146 -0.21268494 3.5036635 1.0572163 0.8097653 0.7585773 -0.35076028 2.269851 -2.2118373 1.5266505 -0.12953164 -2.828073 -0.20421183 -1.5886921 -0.17940816 -2.08887 2.0219612 1.1661966 0.77160347 -1.8242426 -1.1219095 -0.26582202 2.6375177 0.64338464 -0.43351355 -1.5286815 0.50825787 2.6032746 -1.4483453 0.56373876 1.7002784 1.5688467 0.15923545 -0.8622071 0.14701797 0.61989415 -0.38637087 0.5601263 0.97567964 1.730202 -0.16706283 -1.756137 -0.522431 -2.5146482 1.7887048 0.13707748 -1.0413605 1.0442383 2.2808642 -1.2892227 0.3469947 -3.678219 -1.6897643 0.97276616 0.13957849 -1.2227982 1.9355994 2.3855243 2.6900241 4.3498416 -0.6507468 0.7713389 -0.85474956 1.7133441 -4.96034 2.8313165 3.6915715 -0.6276263 2.332639 2.7009246 -2.4523282 -2.908589 1.7498636 2.201411 -0.050526276 1.4518259 -0.26371917 4.611612 1.6224326 -0.5609009 0.374892 -0.18033381 1.7763197 2.8430915 -5.283733 -1.3262423 2.9710414 -1.2575879 -0.054199614 -1.0671031 0.14233616 -2.8110151 0.203361 -0.014572997 0.00772164 0.69337845 2.247143 4.140824 -1.1086092 -4.136768 1.9129661 -0.35762197 -2.2877023 2.5393057 -1.268563 1.444544 3.5355396 -2.4203663 1.7505535 0.80446887 3.7941375 -0.2727052 1.5380383 -0.6642871 0.18049166 3.3416133 1.8608449 -1.4279709 -2.8284147 1.2545588 0.16588987 -2.2597718 0.3872328 1.6068182 0.067963034 -2.0559797 0.50328845 0.5882209 2.197414 1.1865253 4.2744894 0.2504628 0.085549384 -0.11630799 1.3649107 2.6285048 0.8447945 1.3701427 0.51170266 -1.4147499 0.22187147 0.9950807 1.582878 -0.37078023 -1.6511034 1.0046827 -0.61874837 1.1081252 0.1809417 -2.0811005 0.29201946 1.9138126 -2.5676565 1.9113526 -1.2408092 -1.263248 -2.5896952 1.7069883 -0.40014386 -0.3925817 3.0189505 -2.7360501 2.0199776 -4.796085 1.3921227 -1.2272639 -0.05517374 -1.5515689 1.0550797 0.6805859 1.147667 -0.8961723 -1.6109537 0.6461188 -0.6027329 2.782458 -1.8475775 -2.0210042 -1.0634688 -0.06890418 -0.40752152 0.2495169 -0.7588 0.9031017 0.870246 0.23156896 0.84930634 -1.6099542 2.4287808 2.4644783 0.47037247 -0.76834714 0.74311656 0.5864944 -1.3034126 3.0131073 -1.5463417 -1.3504902 -2.4238558 1.4312586 -1.7188872 -1.3779947 -1.551047 0.47540927 1.5104469 1.4510915 -0.92500716 2.6551502 -1.0385947 -0.9136673 -1.3084645 1.6215041 2.1813138 -0.5766853 2.7120068 0.4204466 0.15232936 1.2307587 -1.1427374 -2.7758532 1.6476188 -1.4603803 -0.32861257 1.831969 1.8138871 1.0418419 -1.6180245 1.5536028 2.1968381 3.2020092 1.234234 1.4383217 -0.91558444 0.6083208 -1.7833916 0.36008915 0.43321508 1.2750546 1.5947071	(E)-hept-2-enoate is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (E)-hept-2-enoic acid. The major species at pH 7.3. It is a conjugate base of an (E)-hept-2-enoic acid.
442139	-0.12225956 4.7329745 -5.206966 -0.66904366 -4.2742863 -3.32329 -5.1746254 0.125927 1.6380687 3.9971924 3.1553664 -4.901666 0.09666878 11.841524 1.7426531 -0.752754 5.8453937 -0.970346 -9.965209 4.2290287 -2.4524827 -7.1937685 -5.2229233 -1.5359584 -3.940281 1.0073755 0.04806985 9.098862 0.3292449 -3.8401265 1.3846555 -1.4330704 1.1491022 5.0335193 5.9550314 1.8421247 -0.5483826 1.5761113 -2.194934 -0.8268315 -2.3571913 2.8535497 3.643516 -3.514285 -0.24147455 -5.6228414 2.6375036 -2.2656395 0.30788487 5.211411 5.8821673 -2.945516 2.431341 1.5769681 1.7536576 1.8625349 -0.7162912 -0.60140777 -1.1487002 0.9304658 1.1165003 -1.99082 -4.201667 3.831781 -1.6970825 0.33060703 2.7866902 7.4244003 0.77902186 -1.3879493 0.036148682 1.1031162 -3.3238351 -1.4619648 2.322283 -3.566152 -4.197116 7.977815 4.464057 4.8522644 -2.0281465 -1.6722454 2.7073612 3.5890343 0.9470564 -3.0476842 2.7449808 -3.9565778 8.578592 -5.3901787 -1.0077075 0.29196316 -0.269908 0.7298056 -4.0686426 2.9063475 1.865257 2.063221 -0.67738855 -1.6912885 0.606982 -7.828445 -7.5210257 -0.30732095 5.5965652 1.510512 -0.16833915 -4.135595 -2.233521 1.2747638 -3.5720835 0.54689825 -1.0033947 -3.3399413 5.311933 -3.8159647 -0.38315973 -0.8325814 4.1555963 3.5242085 1.3125845 0.91321236 -3.1134927 -3.7497785 4.4404755 -7.582772 8.154164 1.0084027 -2.751998 5.686119 4.1657605 2.114172 -6.052454 1.1528964 8.915492 2.6071353 3.5942435 2.4756722 4.7245407 8.734384 -1.87992 -0.810239 -3.5985386 3.026056 3.183495 -2.6900716 -2.58604 3.196867 -4.709793 -1.2165082 0.64635426 -1.8143449 -10.215459 2.1730657 0.7714211 -3.195453 6.8080606 1.8209338 0.7449324 -5.9443183 -3.9285326 3.1950994 -3.2301552 -2.6182177 -0.26270187 -1.9573793 6.7148275 3.6551251 -4.085169 -3.40246 -0.83676183 2.3867016 3.6388652 0.8319528 -3.157918 -2.9513855 0.9416675 4.761404 0.29963621 4.1230397 -0.74883914 2.3710377 -6.6397896 -2.5282464 0.5468469 -2.8099718 -2.6115165 3.0917013 1.9863925 0.060862772 2.3720903 3.026254 2.652346 -0.56274945 -1.2342942 -0.67491925 2.7904654 -2.1386924 0.73977655 1.6680679 0.3682866 -4.529205 1.4453853 6.069817 0.93134004 2.6554122 0.8279651 -3.4457676 2.5832353 2.3151662 1.4224278 2.2924416 1.706041 -1.7427939 0.45752054 1.7635849 0.5658276 0.09297401 -1.3321545 -1.4255115 1.4308591 -6.2355914 -2.2602859 2.2898762 -2.9121275 -4.056838 1.9870653 -1.713686 -0.20470795 -2.8872652 1.9850965 2.4661467 4.0383444 -2.54451 0.74055374 0.20115235 0.6959237 -0.9455534 0.10256762 -3.8264465 -4.1310883 -4.3995037 -5.4306426 0.97081274 -0.56874263 -2.9917293 2.7783518 0.60964966 -1.643306 -4.3806057 3.7965705 2.8036184 -1.8126136 2.449914 -0.34488654 2.799828 4.4096804 -2.947921 0.054126084 -0.15806113 -4.1673675 -1.6798406 -3.6098278 0.6153908 -5.9049354 0.05514869 1.9852334 -0.90244776 0.77199316 2.3842604 0.121282935 -1.6479039 -0.47687724 4.032969 3.4763217 -2.2620285 1.6653665 1.6021183 0.6729363 -2.5370233 -8.77387 -2.6517458 -1.193302 4.2314687 2.7504287 -4.420965 -4.95299 0.36723256 5.2432413 1.4995779 -1.914505 -0.8387774 7.3112254 0.07186733 -0.94942796 -7.5153804 4.3171463 -2.4632418 -2.4968107 5.4601665	Achillin is a sesquiterpene lactone that is (3R,3aS,9aS,9bS)-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione carrying three additional methyl substituents at positions 3, 6 and 9. It has a role as a plant metabolite and a nitric oxide synthase activator. It is an azulenofuran and a sesquiterpene lactone.
44190514	1.4487484 5.0487647 2.3892045 -8.771416 0.34076014 -5.8674355 -2.2712934 5.433562 -5.8052907 3.798251 6.1997447 -7.754962 1.7675154 -3.2609532 -1.4283214 -4.4156637 0.37626573 4.6787395 -10.114403 1.0981076 -5.184531 -4.9264445 -0.7065212 -12.316945 -2.7838 6.591208 2.3561435 7.786319 -5.660638 -7.00837 0.85968554 -5.887909 -0.5488245 6.651978 7.7402725 6.9282885 -4.203234 12.5795145 -1.0363746 8.315924 -1.7179067 -7.8234305 -0.9807495 -2.0416446 -10.397649 1.157681 -2.041281 4.1983967 -2.2786107 7.5476427 7.1745505 4.320217 5.7767386 5.969125 4.9801083 -5.9576883 1.5400277 0.4240951 1.0020708 -3.8647065 -0.8482195 -9.467942 2.6074204 11.720053 2.710558 2.1481905 1.5631666 -0.25084686 3.4478512 -2.642086 0.7896328 -0.0079193115 -5.4615464 4.017038 -3.0378425 0.1846997 -2.3877978 5.215983 1.7346624 2.2388284 -7.9368258 -2.6929715 -0.035186276 8.191104 3.3935354 -1.3740114 1.4754338 3.6268835 11.603888 -5.1736026 2.4485328 5.097813 5.0880537 0.6654537 0.34646472 -0.48471278 1.3600175 0.08798064 2.332669 5.819511 4.665268 4.093318 -6.0606594 -2.1328237 -6.839587 3.6360335 -0.4071606 1.8642465 3.3912241 8.296436 -5.8719654 3.1697907 -8.530293 -1.8457402 0.5407975 -1.3959461 -2.3957565 5.7535257 5.519808 9.894663 10.524845 2.8558803 -4.8665504 -0.9602732 5.17952 -14.277086 8.716536 12.453988 -0.9346924 6.8841405 11.472216 -5.132696 -5.0235796 5.51956 8.163817 -2.8857946 2.6273892 1.4203888 15.623165 0.5053302 -5.800538 0.9017797 1.8738743 6.1754136 11.80842 -15.89877 -5.184283 10.446945 -8.9859915 1.179363 2.3124926 -1.0580558 -7.995313 3.3909867 -4.0579233 2.8419306 6.755495 9.198127 14.96462 -2.137682 -12.120156 2.5900986 -5.3093467 -7.306184 7.145691 -1.1838105 7.661376 9.117634 -5.715644 6.4465456 2.9550977 8.286428 0.06690737 1.6023083 -2.4825628 -0.7518791 14.847681 7.1846642 -12.579917 -12.538592 2.2929947 0.12286562 -5.855056 3.1121647 7.8833847 4.8706937 -2.4262748 0.3918533 5.0826616 8.4726715 4.125931 12.565107 -1.131443 -2.0919309 -0.57852733 2.4471397 2.8910394 6.539322 5.21795 0.9689249 -6.0917797 -1.0142219 3.6197498 4.2910304 0.7364727 -7.2710733 1.924685 0.38564816 1.6476301 1.7238159 -3.2287118 0.5182762 4.877969 -8.548754 2.5099864 -1.0051273 -7.5495186 -2.916106 8.815478 -3.424001 -3.0348234 7.5302005 -6.1826715 5.9159393 -17.295095 2.582377 -5.450572 1.7043829 -6.8009267 6.740738 1.0757731 1.7250569 -6.3501735 -4.4608164 1.1610997 1.0263935 10.103514 0.02598546 -5.4379325 -0.21803024 -0.56872165 -2.568766 2.2445097 -2.230393 3.1853316 1.9733504 1.0703293 -2.3540728 -4.993632 8.483929 8.184466 0.29780245 -1.4822084 2.813293 1.2283934 -4.1591525 8.596775 -6.8383236 -5.5486846 -4.314737 1.630577 -7.155905 -1.619466 -3.0823243 4.3305106 0.22344527 3.0425844 -4.176227 8.651796 -4.3685803 -4.9504485 -2.5737634 1.7198794 3.7331905 2.1470966 10.023027 -3.8933034 -2.7781277 5.218934 -4.2882514 -6.88806 1.3758161 -1.8678176 -1.2598555 9.379869 3.5606468 1.5363909 -1.1220939 7.3231955 5.5633664 9.822495 0.23161498 6.631532 -1.2951026 2.590676 -6.8355937 4.773393 -0.3656201 5.085587 4.5634103	N-oleoyl-L-serine is an L-serine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-serine. It has a role as a bone density conservation agent and a mouse metabolite. It is a L-serine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-serinate.
10096070	-2.761807 6.7477155 -2.9290812 -5.372548 0.7859881 -10.85764 -10.077577 7.127738 -4.6050334 3.2200718 8.605519 -10.327255 1.3338511 13.908146 8.374479 -4.3524833 8.7896595 2.1851258 -16.281363 5.1214437 -7.3677025 -6.3285265 0.08521935 -10.932848 3.6902752 -1.9429694 0.13130015 13.111639 -4.7367773 -5.1904435 -4.0954404 -3.4848967 6.1932797 3.0069878 0.037823763 7.4713135 4.6024966 3.8741064 0.5195097 0.7487885 -3.710701 0.8035013 2.5528882 -10.073919 -3.52951 -2.8123555 12.079534 -4.917249 0.019582763 8.040326 9.706549 1.7297916 5.1337395 7.18748 -5.1623 -0.6838578 -8.224064 -10.357088 -7.664038 -1.0946712 -2.6625147 -2.8065808 -1.2786968 3.1513755 -0.88169307 3.2118232 -1.554135 2.8069835 -1.2150795 7.2395296 1.8601692 0.14119737 -3.5227098 1.6726906 -3.3528874 -5.347393 -7.1865964 13.505492 10.414288 12.461608 2.4780266 -7.575265 1.9908186 0.04500203 -2.9076254 -1.547993 2.291588 -4.2931643 12.911313 -3.3803887 -1.0044575 -9.126908 0.18906696 0.43770412 2.0882523 2.3746696 -0.037591204 0.38470864 -10.894609 -0.555729 -3.0048215 -7.8621106 -11.451455 -5.1332293 6.386329 2.4890144 2.6593382 -6.3686233 4.5655065 -2.9518516 -4.7877574 -4.9950957 -8.289858 -2.0949192 9.818346 -7.639477 5.5813904 -0.7148914 2.434548 12.939873 4.63698 0.119836375 -10.0351715 -3.5942419 12.935865 -10.848611 6.675271 8.366878 -2.1144717 2.7099013 10.143094 1.5112693 -12.720556 3.996357 13.820642 6.285777 -5.558959 -9.109711 4.075445 10.809002 -5.2869906 -2.367047 -1.6843702 10.261015 16.79534 -10.530946 -0.93272054 1.5425836 -11.721903 1.7893924 16.075367 -7.7753096 -23.171556 3.4883623 -6.3298073 1.537323 8.316838 2.123729 1.8997335 -13.302516 -5.1796656 1.1640455 -3.9468775 -8.080216 12.119874 -4.913485 18.099188 7.185982 -4.4513526 -6.666516 -1.5007653 1.4170656 11.114452 -2.0360854 3.4648285 -3.791133 8.305969 -0.85461074 -10.601107 0.038972348 13.494252 -3.7025104 -11.85398 -3.9791508 7.323482 -0.7697318 -10.891661 6.3970675 -2.0062644 1.9249237 11.009899 -0.9285972 -1.3033392 -2.6154046 -11.098723 -2.540696 5.2435207 -0.5697587 -3.0978048 -2.499492 -0.6268999 -16.835062 3.224038 5.4842067 -0.96488434 -0.936956 1.8463771 -3.644075 10.471002 4.2092338 -3.4043949 11.831613 2.420728 0.2778984 6.651225 0.7496903 -5.186418 5.766441 -0.6586289 -6.6629486 2.708488 -11.342517 -9.763987 -2.959884 -13.17805 0.33586752 12.450396 -4.1635528 2.4524267 -7.3740563 6.0796285 13.168303 3.1101856 -2.3131843 -5.6747346 -0.6354756 -2.6679685 -0.30006883 1.4625036 -2.7764325 1.0467188 -9.780164 -7.960963 -0.5706103 2.13044 -3.7420983 5.6817174 -0.082890995 -6.0310016 5.4123144 3.5831428 10.144982 5.659696 -2.089446 -7.6212835 -2.0767238 7.2761292 -10.1622095 2.0480819 -12.054807 -0.31415677 -8.669952 -8.478479 6.599056 -10.063557 -0.5009635 -2.5147398 2.1709917 2.2298076 8.266218 6.609608 -3.6325219 2.7475858 16.4342 15.774872 -3.9956493 5.762144 8.977274 0.9481674 -2.424543 -13.927361 -11.714606 -9.94547 9.791544 7.6946797 -6.363387 8.290198 -0.6866482 10.853321 0.20071039 3.6406715 2.8734183 10.545487 -3.0992935 3.7259903 -6.3794847 4.8877454 -0.7521382 2.9485738 6.7104816	Acumitin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3, a 2-hydroxybenzyl group at position 2 and a 3-phenylpropanoyl group at position 4. It is isolated from the roots of Uvaria acuminata and exhibits potent cytotoxicity against human promyelocytic leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a member of phenols and a member of dihydrochalcones.
10230776	-3.6417415 8.872155 5.427512 -0.71228385 0.7687912 -25.33184 2.886587 -0.78608125 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233934 6.311497 -3.5097754 6.7408 -11.17285 -29.855234 14.134892 -7.050888 -18.814169 -14.158137 -6.500392 -10.976693 2.816549 3.4184935 7.470147 2.0028825 -7.3593216 3.0551581 -2.343244 4.1032004 11.104006 21.169403 0.1931395 -6.7915707 12.531483 3.3900175 0.27957863 -14.058363 4.786516 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463825 26.483076 8.889223 -3.8604295 12.765242 1.8578576 18.888319 0.1369295 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356169 1.5735579 6.6827927 -7.780188 -0.2158545 5.5155535 5.3411765 -1.6555718 -9.703211 1.2744743 6.075592 -12.320817 5.235711 0.20912445 -8.515175 -20.865133 13.982514 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.53196 6.787878 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194477 -0.50835365 -0.63993907 4.3442273 -1.9256668 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918539 -17.53771 -0.68950176 11.661287 5.1059155 -1.4943489 2.90046 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071708 -23.878445 19.86718 10.223584 -15.570824 10.235924 -0.11029613 5.890707 -15.353362 20.516405 26.683113 5.5546026 6.699165 -4.364279 19.973495 17.067009 -10.59051 0.04394277 5.359038 5.687135 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367555 5.1148357 -12.43861 5.0127115 0.21614589 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320934 9.814903 14.101135 10.698382 -3.1319087 -4.1172023 0.9727206 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.7911217 -12.452092 0.3119548 1.3533101 -4.8303947 4.324677 -10.554864 4.408814 -1.2951686 8.643358 6.6898656 2.99246 8.53321 0.7398002 9.830165 2.3937423 1.545279 2.6700692 2.857987 1.4173589 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276876 -2.8442123 0.7935835 -0.20725223 10.26616 2.808643 -2.8236966 -9.599147 -4.775314 -6.601723 10.4386015 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474777 12.499078 -5.117874 -12.324971 -11.976736 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162159 13.570319 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682804 3.3170166 1.9003752 -8.680937 -3.494672 -2.4131582 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934175 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.244109 9.2020035 6.911906 12.634851 -2.559824 1.4023806 1.0362087 1.3544112 1.3557962 19.317888 18.253464 -1.7847242 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369173 12.695848 -11.488305 -7.423477 -4.9910636 15.461267 4.7435975 6.320052 -7.4914584 22.012423 -1.8381581 5.521445 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp is an amino trisaccharide consisting of N-acetyl-beta-D-galactopyranosamine, beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a galactosamine oligosaccharide and an amino trisaccharide.
667468	-1.952225 5.647803 -3.3816283 -1.7137955 0.9605347 -4.699871 -6.7358084 3.2233407 -5.5707107 3.4828079 4.3313766 -4.1547604 1.4842057 6.944126 5.2807646 -2.1769783 2.7555158 2.2808666 -8.152506 3.6442578 -2.9508262 -1.4741024 -1.695112 -6.358101 0.0131058395 0.8167378 -2.5644794 7.5331516 0.30285323 -6.7102084 0.67959356 -0.32341623 0.5890985 3.718032 2.8605604 3.75337 0.32783133 4.9925237 -1.2663826 -2.3770185 -2.4845133 0.40314662 3.732759 -4.4851074 -1.4353125 -2.4718583 6.284987 -4.9321 -0.22368234 1.399973 5.969727 -2.8977065 4.7902946 2.5689683 -2.5773215 -0.82437956 -2.8353207 -4.568013 -3.9012852 -1.2402761 -2.5565965 0.37081552 -1.1806489 5.5855007 -1.3072671 2.243333 -1.2947203 -1.6714922 -2.4526014 1.5395893 -0.4451549 1.8107499 -1.5027353 1.2541164 -0.6475001 -1.5696565 -3.389995 7.749546 7.9879766 5.751573 1.4229133 -0.8056305 2.0220163 1.8910856 -1.047373 -1.5142589 3.8163176 -4.0513186 8.745565 -2.9420614 -0.4252384 -3.8816056 -1.1775928 -1.239877 -1.1134925 1.0135418 -2.5138261 -0.021756053 -2.2786107 -0.15511529 -2.6625192 -5.3351746 -4.0499086 -1.9866139 3.0832922 4.0623264 -0.12104952 -4.5327296 1.3100252 1.4692333 -3.673974 -3.215659 -5.9752636 -4.4561524 5.35617 -3.220696 0.6343396 3.1526883 0.31994665 6.3285637 3.110391 1.0274941 -2.700344 1.4876876 8.712347 -10.199337 5.222868 6.4384766 0.14265217 2.9582179 6.689729 -1.174092 -8.577465 1.4363611 6.7623453 4.129604 -1.264973 -5.106866 0.9664357 3.7339058 -4.192266 1.5681915 0.3857094 3.0501854 6.305716 -5.958725 -0.59539545 0.30710834 -7.2792087 1.5789536 7.225389 -7.4219356 -11.667795 3.9911084 -1.4582921 -2.7400577 2.2319322 -1.5314085 2.046835 -7.6987457 -1.6452023 0.4699427 -5.115375 -2.3452463 3.828287 -1.3006254 8.959373 5.828524 -1.7162724 -1.0254359 0.36687264 -0.11365718 4.8928857 0.9532068 2.7739935 -4.4882593 4.3255553 0.87785023 -8.361029 1.2172942 6.11178 0.27484906 -7.328165 -2.0083802 3.8287208 0.47718263 -7.212223 4.3127155 -2.7360187 0.17423862 6.023135 -0.9721909 -0.20620328 -0.9293417 -3.3313856 -3.4595065 4.6895404 -0.6174053 -0.25027317 2.4389396 4.150537 -8.130812 1.9197185 0.84148526 3.02916 0.0070300847 0.68818885 -2.9514208 3.5802295 0.95326066 -0.953779 7.926509 4.4499807 -1.313478 6.2306595 1.2159052 -0.85041964 2.8422108 -1.2433937 -2.5092902 2.3938496 -7.1630297 -4.748469 -2.7426338 -6.8079934 -1.2242868 5.291442 -2.3644936 2.0246775 -3.0690718 4.0188694 6.7127633 3.720489 -1.783472 -0.51854134 1.3468064 -4.286162 -0.02758193 -0.43140644 -2.276998 -1.8823259 -6.10808 -4.5461197 0.6247854 -2.390363 -2.571018 3.6766005 0.3495019 -5.9068365 2.5560155 3.4671853 4.780642 5.0475287 0.39120343 -2.3556376 -2.046468 5.2967205 -4.578903 -0.72783107 -7.0477443 0.33623832 -2.4501598 -5.5415416 2.097772 -5.542748 -0.5053845 -0.4676987 0.40348053 1.9246345 5.423486 -0.16910273 -2.5884717 1.7016007 8.565572 9.676689 -4.1056504 0.9945247 4.8449273 -0.028953351 -4.2746334 -10.673778 -6.4120846 -5.5189176 7.2109265 2.6494234 -2.084515 4.378422 -1.8570433 5.785038 2.144319 0.7760969 2.172685 6.3280187 -1.6720742 3.259681 -5.7824397 3.5719361 2.118361 2.481132 4.426302	Doxepin is a dibenzooxepine that is 6,11-dihydrodibenzo[b,e]oxepine substituted by a 3-(dimethylamino)propylidene group at position 11. It is used as an antidepressant drug. It has a role as an antidepressant. It is a dibenzooxepine and a tertiary amino compound.
3084830	7.3974013 3.3383934 -0.25399038 -2.3961449 -7.1685905 -2.6686563 -4.9562473 -2.524049 5.862596 10.584459 12.115509 -9.731948 -5.370468 16.494295 5.9514856 1.7291292 18.888424 -4.390278 -10.592552 5.6975083 -3.7046452 -17.820509 -10.364752 2.6951537 -10.710826 5.3929143 -0.8099142 18.284344 0.29126495 -10.67497 3.91937 2.3935661 -3.7323499 7.845041 14.891457 -0.6459018 -2.3909543 6.5330067 -8.093178 -0.87652546 -9.447935 6.7918243 21.17359 -5.092402 -2.8255057 -0.6956676 0.8170679 -0.7722881 -2.575703 5.169117 7.6284037 -10.091631 6.354662 -0.26584324 2.399145 13.887231 0.060836684 12.944047 -1.7878864 -0.66214937 11.546411 -9.977627 -4.7173805 19.293097 -6.657209 -7.7866325 3.486906 5.6494727 0.43660843 -6.292007 -8.950795 -0.47407863 -11.774899 -2.5925624 7.9930015 -5.1426516 1.2139676 13.519283 5.4116507 6.3294024 -3.6509967 -1.9994773 -1.5854765 10.785136 3.6398518 -6.050255 4.0300446 -8.032484 13.18653 -2.9170356 6.6390224 -2.3056095 -5.2855573 2.611528 0.039059423 7.983851 0.49684623 6.0750227 -9.377268 -5.7911277 2.1429799 -14.5110235 -6.4605064 2.8939474 7.4009066 9.021103 -9.261527 -12.247346 -4.318599 11.552852 -11.520184 8.594009 4.234939 -2.29973 10.288832 -7.5620217 -0.10016978 -3.1189597 7.8497114 11.895069 4.8062987 6.1722183 -3.8798459 -2.3767931 13.231775 -15.31551 10.648836 2.5851235 -5.2452545 10.789505 0.05644989 2.4342535 -13.58264 2.601214 12.158461 7.32343 4.1616898 3.1125984 13.32014 10.804674 -8.978015 0.19377494 2.0033407 4.977091 2.3537014 -10.268675 -10.697699 5.9362044 -4.8398557 -1.2046863 -7.8094053 -3.2635803 -9.029105 3.800436 8.181424 -1.6583301 5.516981 6.7287955 10.995552 -6.4197316 -5.1852283 2.6995966 -7.162965 -2.8683922 -16.436789 2.6364262 12.674508 3.7854943 -9.778748 -5.906497 4.9014792 9.317272 -0.4374057 1.8320371 -3.9893599 -3.5339894 -2.4115667 9.553398 -2.1968448 3.4414248 -8.0374365 5.7316484 -10.268774 -1.0331433 7.071813 0.2172446 -9.436386 3.2316012 2.7502382 1.1250576 10.102108 6.1191225 5.1637087 -9.27962 8.262832 0.9213589 9.416045 -2.6533108 2.7554557 4.4402957 4.680601 5.203843 6.84042 11.91961 4.5910997 5.6913476 9.342848 -1.5711417 4.346182 7.241676 1.7173324 -1.0177069 -11.016487 -9.365953 3.5767334 1.6988384 1.1980646 -2.0803652 1.6382306 3.5081682 7.660998 -7.094226 -7.2074285 -0.9350285 0.7962964 -13.468299 -3.3911493 4.0614142 3.6069517 9.550526 -0.67589164 2.5535493 4.9415636 -6.267732 2.6657684 4.4177637 5.070996 -1.0562166 -4.525419 -15.849424 -7.072683 2.3038886 -7.6498365 4.04933 -8.776047 -2.8345404 -1.4195544 9.66749 -5.502031 -8.4032955 0.7871487 2.2071092 -4.3212476 0.8942114 1.6807494 12.388304 6.1832857 -5.1882434 3.688514 -0.5050241 -12.392655 2.965196 -8.236312 0.27714056 -4.3800755 -7.606615 5.3037095 -0.64021623 7.177832 -5.0247536 2.583619 -1.0591122 -5.00743 14.187459 8.735456 -1.1131523 -3.4142222 3.7189424 -3.5059423 -7.380015 -13.829116 -3.6391284 -0.50304127 0.8389181 -1.2275046 -7.0566235 -15.55874 0.9504941 12.57923 6.080449 8.044132 -3.1485589 18.498049 6.8056417 -7.4708157 -17.87612 1.4317794 -4.4079137 3.277428 8.615024	Daturadiol is a pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 6beta positions have been replaced by hydroxy groups. Found in the seeds of the downy thorn-apple, Datura innoxia. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of an oleanane.
18631366	4.8744054 8.528817 3.585824 -7.911542 5.876371 -8.536221 -3.7684836 7.479156 -5.2939444 4.733034 11.157836 -10.20565 2.4794548 0.2731593 -1.414645 -7.220894 -1.7478101 6.267127 -16.526226 1.1239909 -7.5856433 -7.542304 -0.63846964 -13.1502075 -6.974307 8.496676 -1.0936992 13.025485 -8.369222 -10.941378 -0.017198123 -7.7355084 -3.2649043 7.463212 10.542022 8.274121 -5.011066 20.264343 -1.2437454 8.448573 -5.715082 -8.22341 -3.2080965 -6.592682 -15.396478 1.1130167 1.0705338 2.4387286 -0.45492256 5.2597976 12.651413 2.0455246 9.094489 4.8368654 9.788639 -9.7834015 2.3893816 -2.933127 -3.5146472 -6.005805 -1.2107502 -14.154926 4.2765007 15.78875 5.307286 2.9874618 1.58047 -3.581468 8.071603 -2.8291273 -0.8754045 1.2048684 -9.19719 8.403249 -1.9282267 2.1880221 -7.8089776 7.8413486 2.2818236 5.503512 -7.6416926 -2.482661 -1.2170156 7.5015116 1.85855 -0.54563993 7.7143726 6.9313498 17.075771 -6.7326446 0.43839943 7.135558 8.321696 -1.7459605 -2.6327405 1.3996327 8.081477 -1.2381296 9.20989 8.340783 8.245145 6.059417 -5.13536 -1.0780771 -15.259061 4.215284 2.618 -4.3398814 5.052336 15.563464 -8.521424 3.0074835 -13.363964 -1.7947563 5.604195 5.9065895 -2.8000975 4.2403736 7.74014 9.414585 16.57897 2.1528714 -11.1973 -0.68875307 5.643329 -25.357765 15.1676 17.746498 3.1327639 12.37848 14.539785 -8.366922 -8.034155 7.7726216 11.150358 0.7228394 6.6725326 4.3663464 20.157677 2.782436 -8.650856 1.6829132 -1.1935817 5.753106 18.025984 -20.112251 -3.011098 16.999899 -11.860052 2.5841866 6.3198547 1.5881691 -14.014712 2.2366407 -6.958587 6.7023377 8.138403 16.213793 22.10878 -2.8221602 -14.075087 5.4611144 -10.342217 -10.509236 11.64479 -2.1931908 9.753513 13.590893 -9.014418 10.695401 10.920349 15.703679 -0.44870254 3.002459 -3.3268187 -1.704662 23.355457 7.7468576 -13.000632 -16.784805 2.3137503 2.8482666 -8.030662 -2.4917903 9.599552 5.4172077 -5.2416034 3.532653 4.8464794 9.690155 6.7024775 20.176477 -1.491776 -1.9994742 -0.92355525 -0.66004956 2.5353277 9.247269 3.7199123 2.4490752 -11.617418 -2.7885134 4.745072 5.887183 5.028329 -4.853063 1.3958988 0.49410224 2.3263438 5.204972 -7.0133204 -2.790266 4.207889 -10.119689 -2.6384687 1.8960638 -7.360349 0.53265506 15.474931 -2.8796616 -4.7303166 7.8484936 -8.42292 5.6292667 -22.599234 -0.50719726 -7.5139804 0.7898982 -5.7822657 6.728821 4.611805 6.1240206 -7.360617 -9.6824255 4.173534 1.9517553 17.127514 -1.2252747 -8.14992 0.14531003 -0.022589024 -0.80457 5.4133906 -5.461274 6.2416263 1.991834 2.511773 -1.3371639 -2.9700475 8.253383 5.9150443 2.3277073 0.3637451 -0.0605535 2.122197 -1.997761 7.0463266 -9.941479 -7.4341116 -6.295135 5.3554907 -7.7833967 -0.34223664 -8.259891 12.826072 -0.43445665 0.24194194 -7.6169415 9.665484 -5.2421823 -6.612847 -2.8210757 6.7748876 2.5801585 6.373626 15.321674 -4.574136 -9.220995 8.5761 -4.577169 -3.0829737 -3.5903661 -6.4735107 -1.6523832 11.500872 4.263273 5.2439594 -4.9699297 6.858184 3.7538652 13.976836 5.018912 9.904763 -4.0030546 8.25176 -11.741735 0.6641794 3.625238 6.20732 8.845525	1-palmitoyl-2-butanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and butanoyl respectively. It derives from a hexadecanoic acid and a butyric acid.
7408173	1.3850694 3.0829136 -0.1976996 -2.9525135 -0.68024457 -4.048176 -1.1121256 0.41983053 -3.1497848 1.5517145 1.8022399 -3.728874 -0.28282475 0.25915745 -0.6185508 0.38602924 2.4285018 -0.49064767 -3.1096246 3.936782 -5.1978126 -2.4427617 -3.5447493 -5.5519357 -3.3088396 3.2004473 1.9588789 4.913575 -2.3065884 -3.063182 0.0032135695 -0.21308586 1.1952001 5.9295726 4.2804313 1.2319851 -2.7883255 2.018894 0.9161259 4.356633 -1.4830313 -0.045644388 1.4263128 2.005869 -3.4942505 -0.77206624 0.7633675 0.51473534 -1.3470538 3.1568327 2.7591228 -0.10160008 0.58344555 2.391385 3.935489 0.65882653 2.2768056 2.696846 -1.6372253 -0.8639821 -0.3928463 -3.237687 2.9752066 5.7327046 -3.2848213 1.4066062 0.69181484 3.0299242 -0.3357616 -0.8131253 0.2136951 4.370069 -4.088909 -1.6074176 -0.6532877 -2.4400537 -3.4642751 1.0848057 1.4311055 2.159858 -5.3695636 -2.4160929 -1.3488694 5.5127187 3.816581 -4.0586786 -0.5784607 0.7997402 5.340597 -0.9980537 0.16622472 1.1884496 -1.1808945 4.4672084 -1.9258529 1.8553888 -1.8722566 -2.0775762 -1.5841701 1.0093771 1.3355885 -0.7743877 -3.2025492 -1.796951 1.9180139 -1.0490229 -3.1909213 -0.48218107 -2.1257226 6.107339 -3.0072773 -1.9298906 -2.151915 1.4853736 0.8899539 -4.7986827 0.71968335 2.411301 3.492408 4.0830364 0.20228118 1.8324431 -3.261858 -2.1165094 4.276101 -4.9841456 8.629509 4.06973 -1.194083 3.2657638 5.111954 1.328856 -6.1330075 6.404128 4.6062565 -0.07405749 0.84376067 0.4598602 6.9344797 2.4214833 -0.82403594 -2.0297816 2.0948522 6.2208557 4.8726068 -3.9108465 -2.2442605 5.348447 -3.6741147 1.3440286 -1.4037791 0.9007863 -2.6863875 0.75072265 -0.4564671 -2.250279 3.4758306 1.9236581 4.8576236 -3.2175477 -7.2521353 0.6895484 -4.6488814 -3.814208 -0.99071 -4.4089384 6.6184745 4.1347404 -2.9699323 -0.37360623 -3.028434 1.9319587 1.2942778 0.31917626 0.22093402 -2.2694619 4.6556187 6.845665 -5.2004128 -4.456783 3.3165019 -0.73136294 -3.0703995 2.382726 4.627947 0.6908718 -1.5299302 -1.1871243 1.9082037 3.4169395 6.145412 4.298933 2.9571466 -4.1714826 -3.1441333 1.3394299 1.3095024 0.6578039 1.791194 -0.9248454 -1.1339966 -2.4808927 2.0052 4.273956 -1.0775313 0.21674693 2.7889392 2.2582266 0.9793308 3.7118914 0.6421468 0.12670575 0.73118144 -1.0235691 5.252696 2.759139 -3.9845722 -2.9307265 0.8883032 0.76505053 2.0468197 0.7968186 -3.0636556 0.19300096 -5.6103745 -1.185649 -1.4669851 0.2644584 -3.8276322 3.049687 -1.2106436 -0.025343299 -3.1662636 -1.4785701 1.4205096 2.8405085 2.295546 1.2445298 0.15053761 0.14430825 2.038663 -1.4110923 -1.2645198 -0.33735728 -1.1272285 -2.9259067 2.5607855 -0.34906107 -3.0972252 1.114229 5.3335557 1.6050454 0.015382711 2.591024 -1.8635304 1.630718 5.979762 -5.513669 0.41941756 -1.1740723 -1.2343124 -2.0413425 -3.9174476 -1.3128059 -1.836904 -0.34960335 2.6674664 0.3765231 6.5491514 -0.6616258 -1.6915306 -0.21053344 2.344632 4.4188576 4.900587 -2.431323 -1.8851664 -2.0047402 -2.5674243 -3.497264 -4.9578943 -1.9627256 -1.499521 1.4267664 3.2184918 -2.1079667 -0.9325682 -0.53672916 3.421441 0.08029299 6.0254164 -1.7327756 4.494817 -1.6703906 -1.3456777 -4.7490683 0.8315276 -1.597262 3.007794 1.498765	Pro-Met is a dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-methionine. It derives from a L-proline and a L-methionine.
44566585	-5.271038 5.213261 1.6673002 -5.606362 -0.81592965 -10.1414585 -6.965163 -0.92566806 -3.6813645 2.0181782 10.320443 -10.3863735 0.7107798 11.691758 5.720435 0.84642273 2.1074166 0.39880443 -14.901834 7.9573145 -5.666248 -4.6381283 0.17909098 -8.056041 -0.6879145 0.29737282 -0.66164196 10.171615 -2.5548735 -2.8680377 2.554819 -4.7457495 2.0095198 4.423715 2.2081702 5.6141043 -0.9029712 4.4237943 -0.45338574 -0.73844856 -2.8370104 1.1172484 -1.0724181 -7.0611553 0.46291912 -5.885984 7.092461 -2.5082924 0.6394078 9.714067 7.1528645 -0.0020902157 3.2267034 2.7565985 -0.1347221 0.3566465 -2.623939 -1.1797261 -4.1719193 -3.0916457 -5.389203 -4.2511845 -0.12876724 6.5100565 0.13117692 -2.0901954 3.0429735 -0.5519841 -0.33855385 3.6463823 0.79066765 3.0476186 -0.6496966 2.0455678 -3.5058284 -2.4773126 -6.871379 11.066933 6.061675 8.375891 -1.6961529 -4.3944607 0.015363157 0.46193296 2.5621846 -2.7445068 1.9833777 -1.4471049 14.42565 -2.2139297 -1.8835231 -7.034376 -0.35565758 -0.0011285245 3.6360388 4.5289183 0.94067055 2.695597 -5.6449327 0.047411457 2.544899 -4.8779244 -8.25994 -5.5904737 3.5254898 1.7047489 -1.70877 -3.1991813 2.4455767 1.312104 -4.94577 -5.807301 -5.990443 -2.0603333 8.727234 -4.1026764 0.9207853 1.5095917 1.9275028 5.1749706 4.306604 1.9705694 -7.930781 -0.38087958 7.883916 -9.338617 6.428565 9.601103 -4.483551 1.4555806 4.791239 1.9614484 -9.446951 1.8735532 10.126004 3.8712804 -2.9166896 -2.87819 8.473933 3.807474 -6.855246 -0.813764 -0.16792402 4.7972736 13.477547 -11.859086 -1.5275457 2.6936405 -6.751271 4.094588 8.331034 -3.0115998 -15.584898 3.8677773 -2.2393923 4.5434484 8.0137415 3.356865 3.9763565 -7.4715214 -5.5981026 -0.32439983 -2.52295 -5.1432066 8.984956 -3.3770862 13.772516 4.6807942 -2.9715579 -1.3162189 0.9191501 3.995902 5.8259883 -2.469857 0.74115074 -2.268621 9.062298 5.1233816 -8.7010145 -3.4304829 4.4484415 -1.8589753 -8.604869 -1.2104946 6.4603047 -1.3461086 -4.2610445 3.72605 1.850731 3.7287583 5.3290653 1.3511035 0.5530194 -2.2975032 -4.9420104 1.0430605 4.026657 -0.96719617 0.25345805 -2.0514717 2.829366 -5.8716087 4.938895 4.583471 2.9418688 -1.1488323 -2.6122832 -1.1411679 5.602638 3.874004 -0.43980962 4.6051726 -0.24971257 -0.60784924 1.9394153 2.3793344 -4.2219157 6.196973 2.80793 -4.2405977 3.5328937 -7.6937723 -4.9029737 1.852736 -10.520027 -1.9132335 5.6302505 0.08859104 -1.7075826 -1.5514995 4.1083384 10.332718 -0.20707276 -3.8560047 -0.68663406 -0.25782204 -0.9282291 1.845329 -2.7050335 -1.8794873 0.17494859 -4.7095 -0.85120916 -2.1123135 4.8538885 -1.138361 0.01978901 -1.784385 -4.0042796 3.3478239 1.588058 7.357623 4.077536 1.4813527 -3.1388006 -2.8524141 2.39287 -6.9796896 0.10173461 -2.6678174 -1.7834065 -6.2139387 -3.2554498 4.019502 -4.8000336 0.17259574 -0.20136377 1.1744112 2.941581 2.1226206 2.3894699 -3.5767283 -2.4450822 6.672643 13.723619 -0.46989658 3.8967495 3.146926 2.9939399 -0.34428328 -9.188585 -6.3989816 -7.1800494 7.575109 10.626848 -4.411085 3.7420852 1.0498228 8.292519 0.124302566 3.2576504 1.0301106 10.086882 -6.2664137 1.8443326 -7.5300674 -1.0415307 -2.2871869 3.4505794 6.1019793	7-hydroxysecoisolariciresinol is a polyphenol that is (-)-secoisolariciresinol carrying an additional hydroxy substituent at position 7. It is a polyphenol, a member of methoxybenzenes, a triol and a lignan. It derives from a (-)-secoisolariciresinol.
25323131	4.425976 4.231128 2.089001 -6.315216 -0.33959395 -3.9787846 -3.7644339 4.4243336 -6.390411 4.9996386 7.0692334 -5.7042933 3.2614872 -1.1555543 -0.7441775 -5.282229 1.631717 4.933963 -8.396968 0.22872433 -3.5137625 -3.4569528 -0.6151574 -9.929162 -3.0082614 5.366766 2.558275 8.480889 -4.5891113 -5.8539248 -0.7623584 -4.6798744 -1.4053355 4.8802247 8.358228 5.253806 -2.1142526 9.310639 -0.53244364 6.2237563 -0.46346766 -7.364163 0.075962216 -1.1287036 -7.1498384 2.7786613 -1.6054124 1.6051196 -1.6175263 2.488631 6.3099613 3.8348176 5.2105074 5.4730535 1.9721884 -5.3458843 0.07425302 -1.3912721 1.1570017 -3.0712466 -0.061707873 -7.261476 -0.9579288 9.267557 4.5094423 0.847571 0.5721624 -1.4465458 4.3799047 -5.011521 2.741395 -1.7292191 -4.7927995 2.308647 -2.51231 0.7820263 -1.9602089 5.0575223 1.8307174 1.8207711 -4.427479 -1.0208993 0.48954022 7.170538 1.2322128 -0.2728572 -0.42365584 1.5620607 8.254068 -4.7323203 2.368335 5.5483627 5.5518985 -1.3559037 -1.0853126 -0.3705277 0.46975243 0.052314855 2.9289033 4.6098375 4.035641 2.1787639 -4.530968 -1.0090102 -7.290368 5.39259 0.61036414 0.24885942 3.9196901 6.0006995 -3.811737 3.434908 -8.236963 -2.756188 -0.11331828 -0.02004531 -2.4977403 4.0103807 5.195465 8.140713 11.100178 0.7115324 -0.6425893 0.066791505 4.1754394 -13.4734125 5.9541984 8.9486475 -0.36603525 5.992835 9.089931 -6.250068 -3.584509 2.8413546 5.727967 -3.0402489 3.4859128 1.0893251 11.268384 1.4672581 -4.1820884 1.1248109 1.3299993 4.4027815 8.039137 -12.752714 -3.966986 8.024435 -6.290368 -0.24362752 -0.051236063 -0.67477953 -7.0309854 2.114169 -2.0167277 0.8947173 2.5776212 7.5398383 11.824748 -0.7338757 -9.838551 4.4281173 -2.5898633 -5.744569 7.233637 -0.3756112 2.8280306 9.0592575 -3.8352485 5.7339234 2.0253544 7.333297 -1.216176 2.5073254 -1.9392285 0.86628187 10.325569 3.257793 -7.277154 -8.127953 2.6284173 1.7216966 -4.3913245 0.44463634 5.4516587 3.1766407 -3.567026 0.26990634 2.971104 6.864457 2.2885566 11.105432 -1.2027669 -1.315785 0.25774413 3.0731385 3.4198904 4.6313434 4.937393 1.5752476 -3.4715881 0.53248733 2.321777 2.0431106 0.7708803 -5.832165 1.3085089 -1.4554296 1.8394132 -0.32951003 -3.8642628 1.0178666 5.1296053 -7.7255125 3.0524273 -3.6464794 -3.5891721 -4.2339725 6.28039 -2.6178546 -2.5590544 6.7749453 -5.152412 3.8980794 -14.161522 2.6491966 -4.205895 -0.5894143 -4.710379 4.8353796 1.195179 1.7445246 -2.6535401 -3.6690166 1.6303375 -0.27189216 7.940768 -2.313571 -3.5867798 -2.4362197 -1.6427349 -2.1059537 1.6748173 -2.665931 1.306197 3.8599002 0.6952214 -0.009475544 -3.689354 7.4234147 6.106404 -0.20478792 -0.8225848 1.7407001 1.6775874 -3.371941 7.0244765 -4.3052616 -6.378918 -5.2287908 2.9634502 -5.389516 -1.6921856 -3.3673816 2.948706 1.9052052 3.0085864 -4.570019 6.993042 -2.1342006 -4.7642713 -2.869397 2.5516107 3.1653337 -0.8641376 9.08329 -1.2295551 -0.48502004 4.9660554 -4.2806387 -6.1646147 2.179255 -3.7646797 -1.5700401 6.8606925 4.4807796 1.8246022 -1.8340522 5.7288876 5.8583446 7.5378737 2.9378972 3.737636 -0.110929154 2.423682 -3.5699072 3.2357204 1.3028048 3.7362044 3.613441	(10E,12Z)-octadecadienoate is a polyunsaturated fatty acid anion that is the conjugate base of (10E,12Z)-octadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (10E,12Z)-octadecadienoic acid.
644330	-2.730578 3.2935224 -2.2096806 -1.2631311 1.3833028 -5.6353855 -4.1053467 1.7436627 -2.1985266 -0.67216814 3.2272067 -5.027467 1.4594569 4.1326027 1.4640921 -0.08590533 1.0267655 1.390818 -9.099441 4.867247 -4.735008 -3.4158132 -0.14334436 -4.5817885 -0.16522351 0.4012561 -1.1542634 3.9630654 -2.4951775 -3.2971864 -1.9405159 -1.9617602 4.3596005 2.6748893 0.73512036 3.7546387 0.9018263 2.8062155 0.24697876 2.2297394 -1.6301833 -0.18200941 0.24528675 -3.1650124 -2.6944036 -1.4654765 3.7410965 -1.3583912 -1.2675837 3.1600063 3.0547233 1.2577325 2.5022569 2.4540877 0.550632 -0.7071103 -2.321018 -2.8980026 -3.109566 -1.2564276 -3.0318646 -0.2404507 1.6402872 2.7867937 -3.0730543 2.7449765 -0.2408836 1.6237026 -1.0189306 1.8693182 1.161064 4.196409 -1.1379098 -1.1821121 -2.04266 -0.06562516 -2.0877724 2.7410817 3.848704 7.1329036 0.38878852 -1.5443211 0.46563637 1.1415408 -0.61993587 -0.7238832 1.472033 0.962302 4.2198334 -0.4755864 -1.2021248 -2.01219 -1.0814921 1.7115241 0.1286264 1.7694626 -1.2971706 0.38807005 -6.5965667 -0.13839377 -0.000930164 -0.8840648 -4.7495427 -3.1117153 2.3691657 -1.1665179 1.7418145 -2.3176224 -0.20854607 1.4467862 -0.19788375 -5.4000564 -3.459068 -1.2014358 3.4603648 -3.1205664 4.799908 1.9092436 1.4048862 5.067275 1.1915331 -2.0678859 -5.25181 -0.35846007 4.1887417 -3.373074 3.9413826 4.3885765 0.4832717 1.203868 6.546212 -0.7254507 -6.1160746 2.806687 6.8925214 2.097864 -1.8109546 -3.659441 4.430342 3.985156 -1.991564 0.082998484 0.8104218 3.3030002 7.7674265 -6.536463 -2.117197 2.0705404 -5.390064 2.1384726 4.927404 -1.2378517 -8.569935 0.5705023 -0.107358806 0.6715283 5.94462 0.45239037 0.6808752 -4.375789 -1.2413462 0.6868299 -2.4361813 -4.4063644 2.9748683 -5.6245875 7.7147293 2.7724771 -1.2777345 -1.3753928 -2.9377463 0.45813385 4.367958 -2.3736548 2.220327 -2.8637238 4.9101186 0.24359092 -3.799263 -3.5322096 6.7775755 -1.5785909 -3.7912312 -1.5856023 6.0026183 0.47369656 -5.519883 1.9809107 0.08860526 0.3358757 8.309079 1.3686466 0.534407 -2.7051752 -4.2007713 0.8261166 2.2999957 -1.0065472 -1.2588574 -3.4509585 0.028951073 -7.2061543 2.7109404 -0.17165759 0.0305541 0.98828286 1.0275521 -0.88417774 4.8870497 2.341525 -1.3113173 5.9603267 1.248381 0.14395118 5.232958 0.87194735 -3.6994138 1.5274361 -0.11652229 -1.7484155 0.7269491 -3.8122938 -4.1947837 -0.5786136 -6.765814 0.4821473 0.83425295 -3.7006056 0.6699733 -0.9336787 1.0539396 5.830837 0.8637119 -1.9674097 -1.096587 0.28807306 1.3439153 0.37587905 0.3946979 0.674642 1.7341905 -3.8792713 -1.7658677 0.76164955 -0.5971477 -3.1833925 1.7986073 0.4848721 -3.0725963 2.1331878 2.5379426 3.9820168 0.5593208 0.22104917 -5.1965046 -0.08443377 4.039309 -4.8827653 1.9189403 -3.0409708 -0.5026485 -2.3537052 -3.2392702 2.199112 -4.0771933 -0.5609206 1.865622 0.82042783 1.4503444 0.6305733 0.49675986 -1.1362056 0.81907886 6.9410453 7.948373 -3.3923304 2.6267788 3.1573896 -1.9012028 -2.2820199 -5.065354 -5.5645084 -3.3918388 4.325182 3.1424022 -3.2238576 2.7887375 0.1536409 3.8607514 -1.87872 3.8295324 1.0113249 4.1246233 -3.8407927 1.2965372 -1.2196164 0.9448474 1.5351884 1.8632404 2.3918316	5-chloro-L-tryptophan is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogen at position 5 of the indole ring has been replaced by a chlorine. It is a non-proteinogenic L-alpha-amino acid, an organochlorine compound and a L-tryptophan derivative. It is a tautomer of a 5-chloro-L-tryptophan zwitterion.
135962791	-2.0194676 4.5695777 -2.058156 -2.1233873 0.29908386 -4.273937 -7.183262 0.9107821 -4.888191 3.8392017 5.6143417 -6.2092724 1.6521196 8.412335 4.442918 -1.9740813 2.0929382 -0.10291095 -8.1701975 4.2443247 -2.7092533 0.16054602 0.84339035 -5.4735746 -1.5919002 -0.88524467 -2.118681 5.1198854 -2.671566 -3.1388721 -1.4327621 1.5020399 2.6390715 3.0127645 0.33216444 3.5187192 0.6283773 1.3657136 1.4463844 -0.9102377 -1.3537831 2.767674 -1.2365234 -1.7707119 -0.83595085 -3.347308 6.4484773 -5.0216966 -0.09320949 1.8975825 5.442585 -0.513371 2.953366 2.528655 -0.29838732 0.07510171 -4.320529 -3.3873377 -4.401083 -0.24736986 -0.56373554 -1.3436308 -1.5118268 2.3686094 -0.042845525 0.4065797 -1.1388576 -0.1273498 -1.714292 2.715609 1.786429 2.419166 -3.2056777 1.0362649 -2.028392 -1.0067815 -5.395977 5.6347065 4.4736285 5.37343 1.6508353 -3.7450123 1.162653 1.0190182 -1.9314407 -0.93983966 -0.27391574 -2.789457 6.7827835 -2.4201758 -2.521308 -6.282821 0.5834096 0.1811478 1.8641676 0.2172274 -0.24576187 -1.1377522 -3.0105987 0.97318614 -1.5544549 -3.827122 -4.2801304 -2.6463532 3.3680956 1.4150158 0.6659 -3.9367971 1.8534108 1.8551556 -3.205053 -2.4211578 -5.5461497 -3.2964723 4.7357926 -3.4501657 2.0712883 0.7948855 1.0511378 4.22357 2.918387 -2.153733 -2.6537309 -0.86434096 7.781243 -5.7081056 5.2449346 4.7588873 -1.4317387 0.94164354 3.2673287 -0.6291531 -5.381005 0.22396189 4.8051243 1.7996404 -2.2041414 -4.7110353 0.6976988 3.4663188 -3.2922769 -0.47627762 -0.7538963 3.7732072 8.481196 -4.8060017 -1.8669053 0.6413229 -6.2436557 1.7902966 7.7850585 -4.7513595 -10.048058 1.7742245 -1.5729289 0.58112746 1.5046059 0.5373512 2.1142206 -7.046445 -1.4828434 -0.102680124 -2.9188473 -0.8825968 6.8936815 -1.5914912 7.5402656 3.1907337 -0.108903885 -2.6818612 -0.42452282 -1.2566109 4.9542036 -1.4323467 3.4828532 -2.7085354 3.8799198 -0.15698136 -3.5836372 -0.18483278 5.169321 -0.032564454 -3.7917445 -3.2351496 4.2132263 -0.422832 -6.524046 1.5255557 -1.1290499 -0.18441986 6.4768524 -2.2173884 0.08868396 -2.0803442 -4.639029 -0.86487967 1.998251 -1.7595104 0.064587295 -1.4638997 2.4347425 -6.872607 1.5409836 1.599184 0.570447 1.1772883 -1.494592 -2.1339746 6.4249682 1.4968421 -1.9414028 7.4778295 2.9820025 2.1509597 4.9923267 2.415423 -0.880135 3.4423687 -0.62486696 -3.2721283 2.327328 -8.76235 -3.7642972 -2.9807692 -6.8173847 1.7053443 6.741125 -4.545353 0.9639737 -3.1454031 0.32110062 6.9825525 2.8490257 -3.4331276 -2.2309606 0.01732522 -2.7529469 -0.6210147 1.4817375 -1.2430099 0.64879954 -6.1216087 -2.2026074 -0.40618825 -1.2179025 -1.4649234 3.7378082 -1.0951 -2.5520468 3.1309319 0.29360685 4.741701 4.852847 0.1400134 -2.5321693 0.93614 3.7041974 -4.139131 0.040094137 -5.8628855 -1.3399912 -3.3494244 -7.256297 2.6656148 -6.7452874 -0.25977746 -2.7316258 2.1158483 0.20851976 4.5975127 0.059572607 -1.9472628 2.2504594 7.292496 7.686067 -3.8104632 4.0578628 4.7579904 1.1787772 -1.0888529 -6.2920127 -6.136613 -4.4329824 5.514114 3.7217288 -1.8430647 4.640749 -0.91701263 3.51297 -0.23910658 0.041473396 1.0172467 4.7254777 -2.3477612 3.1715214 -2.0451326 0.52862746 2.130201 0.10871254 3.0002184	Caerulomycin K is a pyridine alkaloid that is 2-phenylpyridine substituted by a methoxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aldoxime, an aromatic ether and a pyridine alkaloid.
2471	-2.20642 5.4677796 -2.279785 -3.7557697 2.581847 -8.164099 -6.704031 4.5638523 -3.8435633 2.3342943 7.4393125 -7.79958 -0.22695789 4.7116346 5.12271 -3.5582097 1.9101666 -0.93479204 -11.051795 5.3274713 -7.1065207 -4.3148074 0.34265578 -8.375867 -0.106314495 -0.013376147 -0.2821309 6.3317075 -5.2200575 -6.033305 -1.5017632 -2.2499263 2.67387 6.9094186 -0.5241832 7.117293 0.036044076 6.030504 0.50597095 1.5024043 -4.215626 1.9765643 0.4687582 -3.9563465 -3.4983025 -2.5598514 7.5923395 -3.7704875 -1.6054 6.4013224 7.2642965 2.0183194 4.795096 4.83593 -0.8971721 -0.40083224 -3.4202802 -3.1143835 -5.177664 -2.8489325 1.0244573 -2.0464642 0.033151504 2.54961 -2.275062 2.1883085 1.0185361 0.77497774 -0.9157965 3.7811806 2.776434 0.5750861 -4.294729 1.5511084 -4.098721 -2.216087 -5.483593 7.2453656 7.3652563 8.494422 1.4538636 -4.527124 -0.54342824 3.0178897 -0.39224324 -2.3013809 -2.1299915 -0.50649554 9.738382 -1.6096942 -2.1277633 -4.8786855 -1.0299658 2.5612102 1.5368057 1.0025963 4.3111815 -3.0720942 -5.104001 3.301009 -2.1787643 -2.1206782 -6.7802744 0.08654034 1.0135385 1.3136965 0.54178363 -5.200097 1.4856914 3.9117918 -5.8302746 -2.3053398 -4.6973453 -2.755811 5.2439823 -2.460122 3.406708 3.4278557 0.6677067 8.89392 4.9439483 -2.0942247 -6.191531 -3.8297276 8.797152 -6.9904127 8.659828 4.3869257 -1.0945785 3.177267 7.657299 -0.73026913 -7.3467712 4.829426 7.013066 2.7066169 -1.3014336 -5.534561 4.201782 6.1575007 -4.42874 -1.8278602 -1.6003282 3.3221834 11.740209 -7.746015 -4.027895 4.378475 -6.2838964 1.8160462 9.561503 -5.5749116 -8.66192 1.287121 -2.169438 0.9381608 6.490111 0.680116 3.8595386 -6.429158 -3.3722732 -1.9915141 -6.2845583 -1.7227352 8.364649 -4.8652053 9.760964 5.317187 -5.8361793 -3.7126818 1.8737975 -0.33314085 7.2034535 -1.0646877 2.740798 -2.005557 7.5753975 3.1119657 -7.145821 -2.950205 5.894704 1.6601833 -5.52744 -1.1315556 5.1968813 2.9307263 -5.886638 3.3975656 0.5328739 1.7609209 7.4902396 0.2964026 0.92764884 -0.04555638 -5.4475946 -3.5152667 4.2697887 0.79746795 -0.16645725 -2.3862913 -2.4631667 -10.69952 3.4735556 5.723894 -0.6279868 0.8669122 1.0424324 -1.1221282 5.8567014 5.554428 -4.945427 7.5135164 2.1097836 1.1848786 6.7013044 1.6064105 -3.8010087 2.5462105 -0.13667819 -3.2162132 1.333002 -5.9521265 -9.906157 -0.8642852 -8.954868 -1.0115198 5.798003 -1.5318421 2.0755916 -2.0590472 1.1406676 11.66861 -0.14183062 -3.5502286 -2.0175443 1.5652719 0.8458073 0.28952923 -0.20359223 -0.05903232 0.757707 -4.4578567 -2.0655942 0.7224575 -1.6444755 -2.7549284 7.2864213 -1.4325606 -5.138457 2.7201128 2.1727247 6.0188513 6.1657133 -0.605363 -7.074439 -0.4663329 4.67079 -5.230361 1.6921961 -6.984189 -0.0039072484 -5.0066204 -4.3460793 2.286622 -4.3902564 -1.9998841 -0.64419234 2.8750048 2.5573413 4.1842303 2.6580741 -3.0766504 3.1896946 10.343916 11.571554 -4.2095704 2.5035818 3.520614 3.174641 -1.3935049 -8.416595 -7.416002 -4.9180446 6.861388 8.312078 -3.766884 6.443224 -0.8398617 5.4787483 -1.137466 6.8428307 -0.24295914 7.699943 -2.75646 2.3833096 -6.3153996 1.2863673 1.7336618 2.215411 5.7078643	Bumetanide is a member of the class of benzoic acids that is 4-phenoxybenzoic acid in which the hydrogens ortho to the phenoxy group are substituted by butylamino and sulfamoyl groups. Bumetanide is a diuretic, and is used for treatment of oedema associated with congestive heart failure, hepatic and renal disease. It has a role as a diuretic and an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a sulfonamide, an amino acid and a member of benzoic acids.
91825742	5.615941 6.5435114 -1.309015 -5.0745974 -5.475373 -9.608181 -7.2020936 -0.7862823 0.6670335 9.959699 7.1497245 -9.984187 -2.337526 11.793099 2.2988963 1.4951894 7.808528 -4.405167 -10.790766 7.8171277 -11.0176115 -9.882038 -10.7574 -3.8871162 -10.683822 4.5957446 1.9947174 17.322428 -1.6890419 -7.7889233 2.1121743 0.99407214 -3.6510363 7.373638 13.510564 1.1473837 -3.6646588 5.535118 -8.220442 1.731214 -5.8318357 0.13740104 10.654238 -0.84545755 -2.7185936 -4.324876 3.635561 -0.40646267 -2.7448854 9.395274 6.906119 -3.6532311 6.721389 -1.3794127 4.1777506 5.808984 3.4908726 7.9901896 -1.6140138 -1.514457 5.8863153 -10.92297 -1.219374 12.989553 -3.9776309 -2.6643074 4.1268425 4.8457413 1.3103266 -3.8965704 -5.049111 4.823479 -6.704208 -1.0868852 3.5108972 -6.016466 -3.3984118 10.499478 3.9922814 4.7882695 -4.834915 -1.5373462 -0.78067297 9.244514 4.7472687 -9.038721 7.3143826 -3.3216972 16.764965 -5.6935883 3.9768229 -3.38668 -3.2174501 1.9699314 -1.5321977 7.884784 -2.8918989 2.6940436 -5.4205265 -0.38090765 1.8556274 -8.385135 -10.060048 -0.6232209 5.6067743 3.3117628 -9.84093 -4.6531515 -6.0776725 8.584803 -10.103114 0.5675531 2.4609227 -0.37167215 7.4004974 -7.112336 -1.9449682 1.0893533 7.061514 9.806613 5.421857 5.196624 -5.469607 -1.3485022 7.4316645 -11.934217 11.492885 7.8945518 -7.1057534 8.435151 7.0764537 2.1416097 -10.559211 2.435393 9.679849 1.2792972 4.7011414 4.7205925 12.386472 5.9663005 -8.921334 1.0153381 1.7845055 6.7309318 2.814517 -8.697548 -5.934161 6.1072364 -6.1423554 1.7699299 -3.9494786 -3.5970995 -8.937277 4.071105 5.3238916 -2.9885786 7.029153 6.716439 8.772304 -3.5522695 -8.190368 2.071812 -7.1289186 -6.7655573 -10.738385 -1.9842116 9.808827 1.1245902 -4.630869 -0.8676023 -1.5002218 6.8366 0.94337 1.7397928 -4.1353407 -3.4837477 2.802044 12.838234 -5.5812054 -2.013591 -2.8705292 6.7943397 -8.309356 0.61243904 7.8011713 0.6461116 -0.35370752 0.26056755 5.0068913 6.386798 8.207541 9.321704 4.7564936 -7.5330696 2.7664506 3.0088341 7.4529243 1.7879922 2.9284904 3.2501392 4.945585 0.51122713 8.925727 8.686777 6.27923 4.81322 2.0773046 -0.9684742 2.2229617 5.909811 1.5728967 -2.9887366 -6.235964 -5.800851 0.25655678 4.930227 0.28113675 -3.2764862 0.3787161 -1.4550276 4.9196005 -6.505922 -3.5850363 2.0398695 -2.142673 -7.849589 -5.470878 2.3948298 -2.1477964 8.563505 0.17929262 -0.9059496 4.2541094 -2.2022624 5.0373473 1.887241 5.682566 1.2603106 -1.5668555 -9.142991 -6.84767 -1.7313275 -2.2365038 0.9870059 -2.4635346 1.1093487 -2.6386523 3.6368842 -2.908834 -4.999347 4.7853484 2.4975576 -1.9550767 5.1631374 0.32172513 6.491926 6.672388 -4.756522 -0.07436444 4.399391 -6.135666 1.5156618 -4.9827595 0.42141896 -4.614048 -2.480938 3.4886594 -2.5973818 6.964469 -2.7561378 -1.5667241 -2.7575204 -6.7672496 5.8090315 10.770366 -0.09824572 -1.3578448 -3.2052355 -0.64158964 -7.339486 -10.136154 -1.9926779 0.83382815 1.8259954 4.767239 -8.237204 -12.987146 -1.1141443 11.869678 4.8064537 3.642451 -0.8930696 14.611089 -3.5143147 -5.1282163 -14.452534 -0.17746523 -3.2225292 2.3915145 5.7440796	(24S,26)-dihydroxycholesterol is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 26. It has a role as a human metabolite. It is an oxysterol, a 24-hydroxy steroid, a 3beta-sterol, a 26-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
573176	-0.81914645 2.0312498 -1.9074702 -1.2390091 -0.17418897 -3.2073643 -2.8194451 2.0022068 -0.3690279 1.0041546 1.4472129 -3.007142 -0.3357661 3.1424878 0.6425073 -1.4012003 1.3730173 0.19300672 -2.6303487 2.8018758 -2.006572 -0.24263494 -1.4746591 -2.346257 -0.59734213 -0.91104215 -0.024367519 1.723637 -1.5970765 -2.5782845 0.109201446 0.051066082 1.0108132 2.364108 0.5840454 2.0347795 2.3255122 0.2980857 0.4212747 0.32888088 -0.805798 2.1861365 0.22398211 -0.74473727 -2.0816834 -0.21764787 2.762058 -1.2894105 0.016400516 0.5671046 2.6852229 -0.13973545 0.75900537 1.5657936 -0.0657939 -0.34242415 -0.80876416 -2.0214553 -1.6466106 -1.0405774 0.45426995 -1.8168916 0.6053044 1.389453 -2.1814644 0.7949059 -0.23200634 0.54143584 -0.22163405 1.6949382 1.0894104 0.8879441 -2.1552067 -0.5385879 -1.7759981 -0.49501386 -2.9080842 1.502162 2.5545526 2.375742 0.27603173 -1.7056003 0.28094786 1.5902929 -0.06779966 -0.44012916 0.26313615 0.98346275 2.8099592 -2.0477912 -1.9989612 -2.2972946 1.1099089 1.0935378 -0.52397776 0.94995195 0.36520147 -0.98281974 -1.5845447 0.5849925 -0.33855262 -1.9322615 -2.4634607 -0.62572074 0.6779927 -0.12844251 0.31475425 -0.7755134 -1.1409574 2.5740123 0.16154896 -0.9032434 -2.283398 -2.2065153 2.2797368 -1.3378599 1.5876523 2.0324748 1.2542753 2.2826853 0.7643769 -1.3834068 -1.1955805 0.18701753 1.8253782 -0.9306506 3.8236034 2.0778706 0.29690248 1.8042219 1.6574674 1.3048532 -4.0720963 1.8942511 3.6483183 0.8282621 0.044145785 -0.6033722 3.0777502 3.0603418 -0.41567072 -0.1732727 -0.2374138 0.8808537 3.9048355 -3.3563874 -1.873603 2.7230058 -2.5866523 1.073852 2.592657 -1.9586407 -3.529562 0.49522138 -0.41885555 -0.58692753 1.9771245 1.6786653 1.72648 -2.5788193 -1.4172921 -1.0261261 -3.3283703 -0.6640514 0.97370666 -3.5257976 5.227805 1.6256263 -1.4961469 -0.50504076 0.6866137 -1.2604647 4.05007 0.20153107 0.9832785 -0.7421038 2.2034671 1.4638166 -0.9904666 0.56712 2.9435537 -1.1236786 -1.2945582 -0.6636358 2.150736 -0.7644951 -2.572443 1.2133774 -0.8059024 0.049726747 4.5935283 -1.213475 0.55995923 -0.7785388 -1.1832643 -0.78321207 0.38642848 -0.8820138 0.14024441 -0.050080866 0.6540443 -2.1052942 -0.008011118 1.572611 -0.47917804 1.5572091 2.185751 -1.3250985 3.0657072 2.1164649 0.3256573 1.9125288 1.3748828 2.7360473 2.5437763 1.7177825 -0.83731985 0.9443476 -0.4215806 -0.72646546 0.84604263 -3.583097 -3.452951 -0.697006 -3.1853442 0.25859898 1.0286217 -0.32131007 0.0055224746 -1.3892999 0.76209164 3.2790804 -0.666858 -1.0459166 -0.1782563 0.11789483 -0.5171412 0.5451475 -0.19168955 0.015035994 0.9566092 -2.2767563 -2.538294 0.41821766 -0.52315664 -1.8073981 1.9880962 0.42547143 -2.4274049 -0.31641093 2.5726814 2.3215866 1.9864062 -0.7573999 -2.0008376 0.8782553 1.3831578 -1.7981992 0.72553104 -2.3111305 -0.7846402 -1.1430247 -2.4407294 0.6068147 -2.4284608 -0.47203368 -0.29310852 0.96519077 0.2699323 0.9615597 0.6355668 -0.3232469 1.6768938 3.5369318 3.71746 -1.9941642 0.26070654 0.43274832 -2.3668458 -0.2961617 -2.177944 0.014997914 -0.6309705 1.7394838 0.8876258 -1.4167066 1.1042182 -0.979929 0.20321439 -0.41348395 2.1811788 -0.9231666 2.9497516 -1.9528148 -0.19667463 -3.2556849 0.012717992 1.1688797 1.1497593 1.6233326	1-methyl-pyrazole-3-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 3. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a N-methylpyrazole.
5343	-0.7719239 5.0484276 -4.5105567 -3.4572752 2.716767 -4.9991493 -6.7962527 4.487175 -1.6949694 3.6659074 6.5672383 -7.20375 1.6770334 8.590314 3.698684 -4.962371 0.8703211 -0.6566553 -10.633957 3.8981378 -4.7685323 -2.767601 -0.76685095 -4.2441044 -0.6964382 -0.66595066 -0.26134753 5.3704567 -4.158872 -4.4518204 -0.46895054 1.0851572 1.9826703 7.222476 0.744143 5.8648443 1.5239635 2.9368703 1.4097093 -2.7007585 0.12011495 3.081919 1.2697563 -2.156614 -4.4526215 -2.0301998 8.075984 -4.2808743 -0.5892253 4.924386 4.7640514 0.91000724 4.217573 3.9579585 -0.65032136 0.41676524 -3.3888192 -3.4982834 -4.848035 -1.9957536 1.9142003 -0.41274893 1.2568312 -0.004809737 -4.834827 0.6950593 -0.1871836 2.9206 -1.750133 3.0620468 2.4001794 -0.08390904 -4.3490486 -1.5204203 -3.2718873 0.20080273 -5.6206584 5.4254975 8.135448 8.123701 2.0741053 -3.9245076 1.8763636 1.9962425 -2.8789039 0.17402512 -1.1966901 0.75201946 5.8849783 -2.9078798 -4.075588 -5.5626793 -1.2112175 1.7458303 0.9080955 2.0025516 3.9345574 -1.0014166 -4.5743337 2.489671 -4.3384686 -3.7901673 -5.550084 0.6076675 3.0396876 -0.44936073 0.15427543 -4.017729 2.3194385 2.1332855 -7.8536196 -1.852177 -3.569256 -4.916875 5.9711785 -2.0976775 5.7352076 2.4994426 -0.584608 8.171066 4.108672 -2.8124988 -5.268863 -3.7743216 7.7536774 -3.7180984 9.275588 1.9956751 -0.008092966 4.501702 5.633567 0.8590997 -6.2028255 2.5340748 5.779688 0.69421846 -0.06890762 -3.4622927 3.811833 6.4865265 -2.7352939 -2.6148865 -2.045535 2.5143936 8.42179 -4.640973 -4.066132 4.4287252 -7.7812724 0.24132636 8.071436 -4.437236 -8.272508 -0.036058903 -1.8351524 -1.1797707 3.3602986 0.555031 0.99894094 -6.921454 0.6661957 -2.203901 -7.338304 -0.70569026 5.24778 -3.9345431 7.4879203 3.9880104 -2.2108018 -2.7467992 1.6628296 -2.8858602 6.6316156 -0.87187964 2.4184365 -2.019065 5.1665535 1.7174442 -1.2728963 0.22727627 4.955472 1.5643389 -1.4687493 -1.8010874 3.9059386 1.746995 -4.534491 2.9658415 0.11645989 -0.5020231 8.823621 -0.54363716 -0.7383978 -1.1782306 -3.2734675 -3.7138104 -0.3628762 -2.2423775 -0.23531762 -2.9704733 0.78926045 -9.934795 2.2877038 3.7902145 -0.2720773 4.5785303 0.3160733 -1.9990664 8.8349085 4.050194 -2.7153287 8.326481 2.575139 6.192245 3.908364 3.9896433 -0.33475792 4.563443 -3.1831985 -2.7088745 0.07756051 -11.529994 -8.020778 -1.164515 -5.681921 -1.4165238 6.8485727 -4.0157332 3.7581332 -2.654686 -0.039766744 10.639552 0.89937985 -3.7990766 -1.6549922 2.2081232 0.48229742 0.5434714 2.773731 -0.2831341 1.8786017 -4.378693 -2.4969032 0.086719334 -2.6962502 -1.5235331 6.058214 -0.9065232 -2.3424103 1.3237494 0.22734787 5.1912713 5.8564672 0.018565923 -5.414028 0.4225518 2.6153417 -2.964695 1.4339802 -6.338489 0.19744347 -1.9207399 -4.7899833 5.84345 -4.7118297 -0.76535773 -2.0408409 3.1386418 -0.69422364 5.8349977 0.89933753 0.37710208 2.1182368 5.9622774 9.068129 -7.212063 4.681367 3.0696037 2.823819 -0.43462744 -4.5990386 -6.043181 -1.2723314 7.604746 4.636486 -4.1416907 4.9784727 -0.13633436 3.3781414 -2.4751778 3.1587071 -1.5491796 5.2626677 -3.4304435 -0.2812484 -4.701203 0.33114517 3.610233 -0.77812696 1.3539336	Sulfisomidine is a sulfonamide consisting of pyrimidine having methyl substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. It has a role as an antiinfective agent. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.
56955899	5.424805 12.838916 -7.692458 -5.856191 -1.429121 -17.005022 -14.5353775 12.134334 -3.7338758 10.884929 23.666267 -23.652716 -0.13464406 19.821793 5.7188144 -13.690446 12.539675 7.2541466 -21.149364 9.257364 -13.707292 -9.079055 -8.393465 -13.267946 -1.937881 0.3165961 1.355475 23.955082 -15.747278 -16.578358 -5.0767045 -8.397563 -1.6911438 14.715594 7.995103 12.632685 -1.3515773 12.210452 -4.9182644 3.811296 -4.962472 -2.2262926 14.3322115 -6.972331 -13.487841 -0.2592746 12.736071 -6.536972 -5.466163 2.687706 16.248922 2.115687 11.876492 13.361061 -7.9592056 3.0733795 -8.567602 -4.591516 -5.4680347 -5.64323 5.6244783 -4.8660607 -9.032686 7.3233438 -5.04432 2.691747 4.8208227 6.5173573 0.11063334 1.7233845 7.083708 -8.296594 -3.996939 -0.119734794 -0.35948756 -12.834669 -9.969647 22.166924 23.305182 22.492859 3.1039658 -11.187549 -3.9550273 16.801733 0.6182747 -3.2003891 -6.172016 2.1325235 27.837063 -14.620471 2.3034692 -1.2267216 -2.6203475 1.6835532 -4.852271 9.478039 7.8136406 -3.5007036 -9.817484 10.238152 -7.4825616 -10.168918 -17.081768 5.577351 -4.3570156 8.203901 -2.6719604 -14.867029 1.4299464 16.871677 -20.023111 4.1346107 -9.425907 -11.191483 10.552871 1.9231739 -0.42268437 1.3663831 4.6172504 26.621275 15.612803 -1.9113256 -11.95999 -7.2568684 18.847414 -24.388771 24.694412 11.891472 4.31269 19.265852 16.879023 -9.612326 -14.63709 6.2329073 19.916025 4.073807 11.647626 1.9805931 16.50149 19.128786 -12.696577 0.92994213 3.072216 6.967735 21.922634 -13.08771 -19.450941 19.29837 -6.3825016 -5.2633333 12.474712 -14.237208 -17.173977 -2.917673 -3.2276819 -3.6108763 6.57682 6.855893 15.3440895 -5.9824924 -8.392229 5.650015 -22.473938 -6.028136 7.2035947 -7.8941307 21.454966 11.62129 -14.63471 -2.357753 9.427282 9.003048 9.712641 2.2064815 -0.32153705 -1.2942019 13.346268 11.942249 -13.555719 1.220681 8.941469 9.686056 -16.540707 -6.9979362 7.827511 3.829286 -15.605912 14.7888775 -0.28098035 6.5858154 20.88682 13.563864 8.603878 -1.4842799 -5.5947785 -2.9933696 12.582937 2.1259134 2.2783518 0.9521267 -1.4314353 -20.514614 9.0138035 13.258928 4.5935984 7.1368113 6.53315 -8.839935 11.7547245 8.885785 -7.741521 10.137102 6.5672054 -0.98272884 11.139987 -4.5392137 -3.1668253 -8.276354 -3.5510318 -1.8465768 5.518471 -9.642631 -19.609856 -0.3545963 -17.67255 -6.8661933 8.089876 -3.707935 3.2450163 -0.6485111 7.840094 18.08601 3.996893 -7.6658287 -0.9064292 0.9515246 9.734274 -1.1084583 -5.8766747 -9.874798 -3.4884682 -16.91273 -13.19309 1.186774 -6.685177 0.2168042 18.910517 4.5542607 -10.251749 4.682419 11.657991 15.286245 7.135207 -6.100558 -11.370473 -2.5735478 12.200541 -6.867595 -2.7791758 -16.568975 4.2788677 -12.749693 -9.504009 5.4629893 -10.224945 -5.6262927 1.4483207 2.2509646 9.682214 4.319267 4.2673087 -9.087447 3.3349059 30.207666 16.412334 2.7053533 1.987924 5.3811197 1.0498996 -13.569699 -26.162634 -8.630931 -11.673092 8.010425 18.289267 -5.820198 3.2384775 -0.7266429 18.970057 9.065061 16.429022 1.9307119 23.196682 -3.0880713 6.1830406 -14.950322 6.0426016 0.6950022 9.95815 12.010183	Cy3-bifunctional dye(1-) is an organosulfonate oxoanion that is the conjugate base of Cy3-bifunctional dye zwitterion. It is a Cy3 dye and an organosulfonate oxoanion. It is a conjugate base of a Cy3-bifunctional dye zwitterion.
193537	0.4844741 6.112814 2.8425562 -1.2869954 -0.5489646 -9.074403 0.88744026 1.0779401 5.1256027 2.873883 2.302468 -3.2433617 -3.671262 4.4879885 1.2492372 -1.0073143 4.185714 -2.3162863 -12.277865 6.1829357 -2.8480961 -8.512624 -6.939795 -1.1946359 -5.7390018 1.7489684 0.36867037 3.990425 -0.2325193 -2.8498378 0.5461933 -0.9147162 1.8796574 3.864186 8.288637 0.5479251 -1.7027113 5.3023014 -0.45939922 -1.0970879 -5.422503 2.4321156 0.08989833 -1.6756597 -3.45857 0.7648425 0.20309338 2.9177988 -1.1812346 5.8810573 3.9303594 -2.141537 3.615144 1.0649314 5.2733297 1.3586398 -2.4861372 4.0295854 -2.9389913 -3.05738 2.8797858 -4.2418265 2.3061824 6.565475 -1.6000352 -0.49756736 0.68027526 1.6457841 0.7858837 -2.85827 -0.7481853 3.1009364 -5.392936 2.3455732 1.9079852 -1.5513968 -5.0291195 5.949773 -0.90138304 0.9385075 -1.5390124 -3.070846 -2.1403303 0.44300857 0.10781448 -0.8084204 6.178661 1.3888327 5.485506 -1.4544563 0.54621357 -0.67130697 0.33994097 -0.041551273 -0.88252974 0.28679705 5.3324137 1.645386 0.30547547 -0.9309364 5.602666 1.1190364 -6.6843276 -0.8551313 2.599042 1.2448964 1.0239949 1.157466 2.0653915 3.9895222 -3.8232856 1.5574619 2.6063683 -1.3593788 8.203563 -3.7835822 -2.2759833 -0.56779134 3.811515 3.944151 4.4780054 1.7753187 -9.544057 -0.27684927 2.3417075 -7.9942956 5.962792 4.916939 -3.673871 5.3391232 -0.00644511 2.9907663 -6.0746655 6.899888 11.726993 1.7541792 5.4859514 -0.5187885 9.817495 5.686006 -2.7857585 1.1613798 1.490623 2.245551 9.790734 -6.089813 -4.88321 8.503124 -6.094374 1.8790731 4.596751 2.4054868 -7.3654556 1.2752377 -0.011800513 4.4457636 9.219194 6.662959 9.197087 -2.664207 -6.1650867 0.20456305 -5.6958537 -1.8578051 1.0965134 -1.5173016 14.213005 2.029168 -5.670994 -0.19842482 4.5412083 6.151803 4.2426972 -2.6249244 -2.6825523 -0.42195874 7.694238 4.6496305 -0.10411269 0.031006694 -5.362533 -0.5174656 -5.2841687 0.6922702 2.5382738 -0.21585622 2.4881806 -2.4663484 1.4169272 -1.3279722 4.1552286 4.38333 1.6894639 0.9326344 0.5512628 4.223193 4.1055193 -0.19310099 -0.8186599 0.40259403 -1.1456338 -0.3912849 4.423412 6.586003 3.2968862 -0.43265158 0.17173636 0.6310388 2.2354004 5.8028164 1.5863904 -0.45273957 -3.996504 -3.3800654 -1.5144333 1.8160684 -2.2167144 2.720614 5.719945 -1.3701546 -2.0765395 -2.6141121 -0.4887613 5.844482 -2.1206203 -5.489356 -4.1421843 2.401704 1.2850437 0.915902 0.8539106 1.4169844 0.43756223 2.501609 -2.7715182 -1.888207 4.9438925 -0.40398872 -6.606972 -3.478344 -0.99317145 -0.3353372 -2.3871095 -0.47853136 5.1437407 -0.35548365 -1.9120319 -2.2640722 -0.21515226 -1.3904275 1.7754875 1.0779426 -3.1494453 2.1995604 3.4737966 3.1442966 -0.73577344 -6.347131 -2.9943929 2.1894917 -4.27573 -2.8652103 1.6237085 0.4904175 2.532915 -3.2181861 3.6607716 -0.25238806 1.9641443 -3.1244514 1.0800209 1.8766668 0.09498389 -1.1856656 7.7421064 8.258598 -0.6652606 -3.8369122 1.0159695 2.8417294 1.2503219 -2.8940156 -2.3886623 -0.32845557 3.8361468 -5.512935 -2.7509391 -1.4618837 5.042718 2.2076888 2.6291428 -4.6533966 9.074849 -0.7118934 0.45872492 -7.3082547 -1.1854253 -0.38777655 6.050839 3.7903967	Beta-D-fructofuranose 2-phosphate is the beta-anomer of D-fructofuranose 2-phosphate. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 2-phosphate(2-).
21700	4.3458033 8.320888 -2.3325272 -3.3365798 -6.205966 -9.407524 -6.6859627 -0.45241717 1.7130392 11.074032 10.763291 -7.736677 -1.2243444 8.091233 3.1889758 -0.3788728 13.797797 -1.5661058 -16.352169 7.2038245 -6.502602 -15.592816 -6.5037427 0.5352503 -7.5160027 0.9800677 -1.182322 15.385009 -0.7147401 -11.908973 -1.4488677 -3.499202 -2.490112 9.334825 10.101499 3.8793871 -2.3524854 10.428443 -3.8897076 2.723366 -6.91213 5.428482 11.111862 -8.593788 -3.1581807 -3.5934908 1.2149793 -2.630057 -4.160227 7.072101 10.732675 -4.4358563 8.7329035 1.6067727 5.435794 8.2824 -1.2403767 3.0520828 -4.67283 -1.5740336 9.15745 -7.9500566 -3.4561942 13.167756 -4.431557 -1.0230372 5.8000894 6.4741497 3.1271932 -0.9513801 -5.3563037 3.1079218 -11.489187 2.2005615 3.9546225 -5.3368134 -4.0500007 9.1935835 5.5961137 7.8984437 -3.310342 -3.2671292 -2.2797737 10.078987 3.2233303 -8.39759 6.1657996 -0.6698754 15.522611 -4.594899 4.271855 0.72215945 -2.0997105 3.684039 -3.865975 8.835282 3.6356285 1.2167376 -3.513652 -4.8677154 2.3071742 -9.830865 -10.061966 -2.3301418 3.212622 3.710089 -5.231302 -11.394519 -6.70284 13.423635 -11.428664 0.14921594 0.42355382 -1.3192586 7.9037213 -1.7993772 -0.05629705 0.87573725 4.3456936 6.3816433 5.431588 -0.13725203 -6.342841 -3.2524054 10.036004 -14.592818 13.199218 8.7942295 -2.349759 13.045404 7.800154 2.0334115 -13.139033 8.0615425 12.911698 6.0312543 5.5483613 4.4175825 12.607732 9.444345 -6.029033 0.36877814 -3.6296732 2.8294759 6.2210364 -11.543632 -8.253423 5.776563 -4.765266 0.13644601 -1.8313797 -2.999935 -9.634977 0.86761355 3.137861 -0.93840766 10.220058 6.227868 8.649225 -4.4264817 -8.851502 2.1984289 -8.874708 -5.414341 -8.433493 -3.463508 15.936394 5.4641275 -16.234913 -1.4878042 3.72589 9.189594 3.3111844 3.4875824 -0.9861084 -6.1194544 6.436284 10.161133 -4.315616 0.3632273 -0.75099677 6.2932053 -12.030519 -0.6910383 6.0477476 1.3128142 -11.619154 7.9072223 2.0774624 3.3993132 9.777284 8.386872 5.758744 -5.2642374 4.184101 -1.6881285 13.292164 2.3053894 0.0323474 3.3737342 -1.9455332 -3.4200535 3.814269 8.986839 4.4021893 5.159279 5.7719812 0.31795794 4.0270133 8.922297 -3.134074 2.09037 -1.0245799 -9.065796 5.8832445 1.3002908 -5.0956593 -3.2257748 1.372958 2.0458457 3.6347804 -4.905307 -5.9352527 2.322156 -6.0354342 -4.9700646 -1.0157387 2.4344478 1.1481138 3.0750759 5.9970365 5.649566 2.6108577 -7.3619394 1.1916864 6.340595 6.8051524 -2.2390032 -6.3328485 -10.751058 -4.1009884 2.5281973 -4.6015887 5.157389 -6.5673833 -7.2321863 2.20659 5.0650883 -5.0371237 -6.591281 4.803921 1.7917144 -5.3321238 -0.089931086 0.055677906 4.6667333 5.565253 -0.34333345 3.3334987 0.20143281 -4.6438575 -0.7427592 -4.382676 -0.20205621 -2.7053416 -5.640334 0.37172973 -3.7539387 3.8302817 -4.858741 0.61251825 -1.808905 -2.2790906 9.181321 11.785557 -1.0700469 -3.707416 -0.24668232 -0.45347202 -5.252104 -11.437451 -4.0372424 -0.6699151 5.1983094 2.5169506 -3.8405924 -7.2888947 -1.3805463 7.952333 3.6889508 5.744632 -1.4377947 15.603311 0.055633657 -1.795315 -11.930822 5.9164805 -1.2153779 2.6432173 8.548997	Beclomethasone dipropionate is a steroid ester comprising beclomethasone having propionyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug, an anti-asthmatic drug, a prodrug and an anti-arrhythmia drug. It is a steroid ester, an enone, a 20-oxo steroid, an 11beta-hydroxy steroid, a propanoate ester, a corticosteroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a beclomethasone.
5281493	4.3632894 8.309541 -3.983164 -1.8148782 -6.2947674 -4.000042 -6.826775 1.6290199 2.3255632 8.066978 5.022535 -3.7167966 3.0697224 12.069497 1.420578 -2.3544648 9.991629 -3.481284 -12.446368 6.7593246 -2.6679795 -9.185072 -8.504818 -3.1606631 -7.6942916 -0.9489645 2.5382516 13.009489 -0.47809643 -4.224028 1.5577981 -3.352649 -0.66404706 6.56847 8.908858 -0.06565705 0.96039355 5.780844 -0.7862484 -2.1387212 -1.9407276 4.5735736 6.790406 -3.2840562 -1.0156016 -9.256509 1.6070179 -3.9293668 0.15592234 5.5681205 9.541412 -4.711802 4.986895 3.8815277 5.353786 3.6916263 -2.8619924 0.8036614 -1.1800859 0.8886579 3.4291382 -4.421815 -4.7802024 11.178024 -1.8709203 1.7933637 3.1444752 3.8798108 4.035127 -0.67565846 1.335074 1.7524877 -6.007497 -0.7535347 2.6328695 -1.065514 -9.24573 9.783752 5.864007 7.0400643 -5.607744 -1.2546101 3.4586434 5.796454 0.9630401 -4.342492 1.7433221 -3.895919 10.795656 -4.8352346 -1.4347357 2.5782976 0.057143748 4.185912 -4.0656123 0.6628409 5.47594 -0.2342566 -1.3360517 -2.4992547 4.1796937 -7.396482 -8.778416 -0.27692562 2.6552377 3.1403682 -0.5386925 -5.56527 -0.34650356 3.3601592 -1.9987766 0.8706604 -1.9308878 -1.2042415 4.7176313 -3.1285677 -1.6971499 -0.7775151 7.4598217 4.507511 2.1675692 0.58497095 -2.821933 -4.900726 5.4572363 -10.972961 9.201562 1.1527134 -2.0199218 6.5734253 4.0773745 1.5143844 -11.486114 5.5037246 12.144865 2.183623 2.3057318 3.3928072 8.256425 9.915366 -2.13177 -2.5284605 -3.87834 4.608659 8.201168 -9.060585 -2.8260217 5.2278113 -7.8811717 0.5393636 -1.0475678 -0.55046916 -12.011184 4.9944534 4.988587 -1.0698134 6.101386 7.5805993 4.4180183 -5.830107 -8.337357 2.8137374 -3.9413896 -4.6439734 -1.8533059 -1.0945759 11.128404 6.908171 -8.181658 -1.6673647 -0.42575353 4.795908 3.21519 0.69255173 -2.0783765 -2.2417045 6.26562 7.809643 1.7943773 2.8762276 0.8320228 3.2477021 -6.400284 -2.105521 2.7950308 -1.848814 -9.2882805 0.96853024 5.057556 0.8328359 4.430098 4.882808 1.1289893 -0.3590585 -0.55864364 0.3587584 6.283238 -2.2118397 4.0169053 4.4503565 -1.0376879 -5.8576508 3.0480556 8.263952 0.45417643 -0.5668117 2.8854032 -4.987812 5.2465124 4.9152727 1.5573863 1.3673223 -0.42519346 -5.709653 0.24226461 3.628549 -1.0317636 -1.8524852 4.535195 -0.5700375 1.6219703 -2.1835275 -3.9961047 5.5774837 -9.04062 -3.0122077 -2.1757789 -0.08765289 0.2542282 1.9007853 5.2819715 4.4548926 6.8735394 -4.8512626 2.0322237 1.8362415 3.324997 -0.6844571 -3.9744728 -6.595189 -0.7795201 -3.5679092 -3.613753 -1.9080315 -0.6962655 -3.8185778 1.3939601 -1.8987519 -4.776289 -5.2550426 2.3987105 6.42197 -1.0479883 1.0287676 2.505958 3.6392932 4.162058 -6.0104656 -0.26234525 -0.14249043 -4.0863647 -0.9317866 -4.098091 -5.068157 -6.6644597 -1.2678647 2.011639 -0.622691 2.355733 1.3966072 -2.0538526 -1.8644791 0.37286288 6.3393164 4.660683 -5.5577974 1.9558319 4.5774274 2.5755117 -2.47259 -12.870637 -2.5938413 -5.230871 5.7888875 2.9576921 -6.277594 -6.2137403 -1.8706355 5.2843366 2.3473122 2.4076335 -1.003195 12.251131 0.65363765 -0.48510426 -11.621376 4.6540194 -2.5994847 -1.0501662 7.685575	Phantomolin is a germacranolide isolated from Elephantopus mollis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an enoate ester, a germacranolide, an organic heterotricyclic compound and a cyclic ether.
122391237	0.89617693 6.796462 1.7552204 -7.5689883 0.03465441 -8.178089 -4.8242793 5.126826 -5.9996567 2.8685207 6.4823804 -11.860861 -1.3549352 -0.40511772 -2.2915287 -2.734805 -3.2728996 2.3859074 -13.168922 1.6530483 -8.249303 -5.994783 -0.94772285 -12.379399 -2.9435565 8.48802 0.9248784 7.2728467 -5.138532 -7.8842344 2.508103 -5.8504972 -1.7525507 6.3924522 8.088712 5.9468513 -6.235761 12.402927 -4.3981085 6.8103757 -4.2262015 -8.315692 -1.7229885 -2.5533402 -9.274768 0.7596088 -2.9336033 5.0458937 -1.5564404 8.581679 7.008058 3.5965562 4.657109 4.4522448 4.711343 -5.1082745 3.81897 0.8911141 -0.6596175 -4.2934337 -2.33322 -12.119339 5.2538376 12.95507 4.0601177 0.39234927 1.6155723 -0.40491194 -0.84194714 -0.9713467 0.26407433 1.1787682 -5.2059684 4.786025 -3.8548958 0.7262791 -1.4372406 5.6954694 1.133086 3.0184867 -7.754978 -2.9063945 1.0810165 6.7683897 3.4220905 -3.4790308 6.0770445 4.0197577 13.196289 -3.72172 1.4945515 1.9474142 3.2998805 -1.0962682 2.6150477 2.6106758 0.21213868 1.3844651 2.1381433 7.023764 6.9160566 4.753629 -5.50164 -3.0276182 -5.2900686 1.476658 -0.49242324 6.469994 2.0442739 5.9932327 -4.4063888 1.6466265 -8.045211 -2.0677793 3.6373637 -2.6326787 -2.7156558 4.526774 6.7010164 9.590705 9.453715 5.2964344 -10.200445 0.5068344 2.5199764 -11.060023 7.0569835 12.276597 -0.99312234 3.8055558 10.740733 -3.1061738 -4.679525 4.3740425 8.417397 -3.7728508 2.0295377 1.9309715 14.679991 -2.0274136 -7.190666 0.36930105 1.188646 5.72155 12.289581 -14.497777 -4.330709 9.758405 -6.8036876 1.9582382 3.4891815 -0.2698552 -9.307523 4.1302595 -3.1617007 4.1907687 6.942142 10.38527 13.012463 -1.2382563 -8.118593 1.2601129 -5.4361234 -7.652747 6.9602466 1.7839663 8.972819 5.671228 -2.3729556 7.2215185 2.2122457 10.247441 -0.2686005 -1.3387058 -4.1575327 0.12639281 15.061571 7.8534675 -12.0675335 -15.097983 -0.7588751 -0.009428561 -6.8506513 1.943982 7.6028333 3.6502476 -0.26123413 -0.31260565 7.5027437 8.851705 3.1136394 11.867011 -2.5816047 -1.5265071 0.4057884 3.0004032 0.949525 6.2350907 3.864697 -0.23342566 -4.564952 0.6091489 4.4152837 2.8346515 4.7723336 -6.4113116 -0.99252266 -0.24598221 1.4917979 0.055925906 0.39668962 -1.481159 3.3744872 -5.0704427 -1.6352878 1.6273997 -6.574606 0.24496496 8.771421 -4.763359 -3.7480407 3.761262 -2.7994926 5.315465 -17.090078 1.1986763 -6.2058597 0.93720335 -7.7712655 8.870418 -0.32526737 3.0133295 -5.095633 -2.8791475 2.9476202 -2.5207295 9.439347 0.94204354 -5.2139792 -0.7511672 -1.3727478 -3.3383 4.222732 -2.7564945 7.051925 4.16622 -0.29430938 -3.5595086 -3.9564016 6.960063 6.5765085 0.6829076 -0.7259998 5.298012 1.5631441 -3.1239986 5.149585 -7.1889005 -6.183911 -0.66685796 2.1681406 -5.51156 -0.43792665 -3.5748596 5.648545 0.9789686 2.8429525 -4.7385674 8.688711 -4.166911 -2.8152275 -4.256862 -2.7901278 0.3125421 4.9989367 11.481601 -3.593995 -5.054385 6.515578 -2.8843458 -4.1485214 -1.4250301 -1.6787223 -0.4791471 11.829592 1.9750575 -0.79397625 0.95326877 7.732468 5.7018423 7.491104 1.3865175 8.502143 -4.952068 1.3436756 -10.256213 2.2352333 0.63741076 4.597326 5.450683	2-amino-1,3,4,5-icosanetetrol is a tetrol that is 2-aminoicosane with the four hydroxy substituents located at position 1, 3, 4 and 5. It has a role as a plant metabolite. It is an amino alcohol and a tetrol. It derives from a hydride of an icosane.
86583381	-0.9063943 6.7850394 -4.2657657 -3.9243815 -4.4473653 -7.932128 -3.9691556 0.5626306 1.1235627 0.9864702 8.331841 -8.367626 0.12751746 11.532287 3.1957426 -1.3415866 8.572152 2.7771378 -12.729108 4.2087235 -1.1706371 -7.926026 0.5474448 -4.383444 0.20588854 -2.3297708 -0.90046614 10.656586 -1.9707944 -5.1853824 -1.146689 -0.6019977 2.897585 6.040556 2.7519195 5.2492037 -2.46721 3.8788552 0.34528553 -1.1393713 -1.3721011 1.8547795 1.343513 -10.216054 1.5857245 -3.2282283 6.5603313 -4.694344 0.84542245 3.8483024 8.227873 -1.580657 3.2077937 6.5672245 -1.7571793 5.0104747 -5.743622 -4.8051333 -3.7066264 -1.5496624 -2.6729832 -0.2652881 -5.935463 4.169687 -4.421891 -0.6588259 3.762404 8.063371 -3.4375923 6.6874943 3.0610342 1.0908085 -3.6272576 -1.13591 -0.94571 -5.976195 -8.200262 11.920605 11.086593 12.793218 -1.4196014 -6.0522304 -1.2019278 3.7216768 0.8297787 -3.1635616 -1.1736743 -5.1069627 10.587729 -5.171364 -1.1085911 -3.5729172 -2.9887416 1.4243493 -1.6339415 5.1124077 2.9988172 1.058393 -4.2684937 0.016573794 0.8778059 -11.281944 -10.595515 -3.1590896 7.694155 0.4549657 -1.7680006 -5.931033 -0.6940991 2.316715 -5.182157 -3.3745673 -2.4191813 -1.720617 9.364551 -3.3039584 1.6563807 -3.116008 3.9105866 7.097987 5.744282 -0.5456491 -7.13349 -2.2687628 10.365356 -8.812435 8.8445215 3.7480927 -2.5219345 4.022621 4.8106656 0.5009149 -11.48251 1.1918368 14.335612 8.189588 0.46835163 -1.7846199 6.129077 12.660294 -5.2798495 -2.5882907 -6.233187 3.9488401 9.083237 -6.8250117 -6.8513308 1.7621347 -6.77154 0.6061984 8.608852 -3.1587615 -18.417562 3.9750452 -1.743566 0.53230405 7.9791236 1.2041037 -2.4114637 -9.036544 -3.5677547 2.435051 -4.133897 -2.297076 4.9592853 -5.6599107 13.575557 5.9897127 -6.023163 -6.1735573 -1.1587296 2.419622 6.123269 -3.1962771 -0.3274521 -3.4482415 4.911898 1.8665097 -1.910041 5.1175947 3.3217912 -2.0939312 -9.838155 -4.2723866 1.5085883 -3.4478278 -10.694186 8.289425 0.3724516 -0.5018569 3.3046703 2.6003273 3.0893424 -1.9408908 -7.516769 -3.2099261 8.037984 -3.6392016 -0.8438369 0.9139304 1.062906 -9.449027 2.3485897 6.15271 1.7480403 3.080298 0.96562356 -2.4489124 6.7447968 2.710147 -0.20195204 9.799071 0.44164357 -1.008541 5.7446694 -0.16007374 -0.19227311 4.203292 0.53067446 -0.04370895 2.8179162 -8.208942 -3.8373027 0.24355362 -7.138606 -2.997607 7.5116587 -4.358757 2.5654552 -6.3464746 6.456803 9.721896 3.1505332 -4.0799356 -3.0047035 0.4982345 -2.3270302 -1.6829469 1.0401653 -5.510694 -1.3582898 -8.160971 -9.67548 0.669777 -0.8107561 -6.667872 4.6138415 1.4432509 -2.673616 -2.5212383 3.726948 5.2249804 2.3388634 -0.67863023 -2.0295215 0.25168777 5.168256 -5.780344 4.1731973 -5.2422132 -1.5416582 -9.150244 -6.5780826 3.5312161 -5.5209947 0.18774837 2.675055 1.8312017 1.398757 1.4120982 4.6257014 -2.5508208 2.143858 15.081005 10.161176 -0.7157221 4.7575665 4.350482 0.79046404 -3.7572384 -15.755817 -8.79383 -7.5008235 7.504672 6.596019 -6.752155 1.8232415 -0.56505895 10.310058 1.6839374 1.433851 0.1004337 11.400825 -1.3924367 1.7546241 -8.5192995 5.597629 -1.201559 3.6914582 10.036544	Nogalaviketone(1-) is a phenolate anion obtained by deprotonation of the 5-OH group of nogalaviketone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nogalaviketone.
5363123	0.5237506 1.8264358 0.28731263 -1.7075006 -1.6568403 -1.2784038 -1.4554808 -0.052986406 -3.1594453 2.8992982 3.9721549 -1.9051707 1.7020556 0.3963074 0.8343096 -1.620043 1.6480875 0.67839366 -3.6773682 0.74160266 -0.2828337 -1.5025538 0.06899615 -2.3773732 -1.6692874 0.7592627 0.81496966 3.937989 -1.1112094 -2.558781 -0.09729733 -2.1576 -1.2528379 1.4035254 3.4851437 2.298041 -0.52132964 2.5103517 0.61331934 2.11494 0.44327402 -1.1052625 -0.18007603 -0.9083067 -2.199176 0.7950375 0.33782178 0.37173805 -0.47805697 1.7925897 2.9241831 0.90969366 1.9067109 2.2541573 1.2635568 -0.75873107 -0.46713355 -0.30025974 -0.18746945 -1.4506739 0.01175496 -2.424148 -0.0671257 3.3615608 -0.2326726 0.81869495 1.4021939 -0.114127666 1.2714128 -1.661925 1.4566133 0.25222594 -2.094025 -0.13536893 -0.27715015 0.32542443 -1.5952296 1.9572144 1.2071846 0.29002255 -1.2193736 0.3962698 0.22243042 2.8839102 1.647341 -0.49716777 -0.5175259 -0.82843107 3.0159812 -2.0189517 0.40737763 1.3577228 2.1350324 0.3674057 -1.2277682 0.42926592 0.383447 0.49146643 0.15838084 0.1900242 1.4610916 -0.70809245 -1.6687274 -0.33747476 -2.2495356 1.070504 -0.63997877 -0.31183606 0.72740024 2.3715162 -1.2181301 -0.2860848 -3.9966843 -1.5690099 -0.3967469 0.63916844 -1.49971 2.5997956 1.4572847 2.3643246 2.5268588 -0.038793594 1.4202758 0.08879223 2.5090811 -4.944996 3.5232987 3.8149567 -0.7760201 3.1102107 3.1926699 -1.4411802 -2.9724815 1.7769518 2.1437597 -0.35109293 0.9263528 0.55995595 4.7212996 2.1123924 -0.99771535 -0.2014566 -0.4526562 1.9584303 2.7361963 -5.0705304 -0.83707094 2.3264194 -2.0758185 -0.32611245 -1.1425335 -0.8566988 -4.0534854 1.1135992 0.05174525 -0.33437696 0.3534 2.4365284 4.0179815 -1.6208868 -3.7334464 1.7366594 -0.5499116 -2.1785347 1.9160084 -0.0808662 0.9644225 3.4879007 -2.1282976 1.3392929 0.18384068 3.144415 0.3469643 1.954706 -0.4235896 -0.01618585 3.8461823 2.4257393 -1.4292358 -1.6475472 0.50679576 0.87305754 -2.0190983 0.31799498 1.6414489 0.28504774 -2.6308422 0.516248 0.5806592 1.5830537 0.7595592 3.2196696 1.1041464 -0.61966133 1.0407053 1.1494279 2.5600982 0.94388 1.3967999 1.1943309 -0.35207635 -0.06494003 0.5807441 0.8206692 0.11041862 -1.2885827 0.8424355 -1.4675038 0.96166253 -0.22091655 -0.67683333 0.5209918 2.4476292 -2.3870425 1.7197877 -0.112183884 -0.031737298 -2.1113198 1.4033426 -0.31311184 -0.69084203 3.572992 -2.325153 1.3252962 -4.460657 1.8747449 -1.8068101 0.25468984 -1.9775141 1.137103 1.8122051 0.57729656 -0.66300887 -2.4153774 1.3154961 0.6115924 2.0054014 -1.4445697 -2.4147081 -2.0845222 -0.5501221 0.5864253 0.8364578 -0.88535404 -0.47486395 0.567142 -0.26317218 0.37388295 -1.8632046 2.470881 2.563719 0.8573252 -0.54300386 0.3033347 0.9269584 -1.5417128 2.6684256 0.17122792 -2.125027 -2.0531456 1.1657348 -2.0744634 -1.9770478 -1.5194746 0.21738303 1.0988932 1.8452331 -0.29609206 2.6575367 -0.92442507 -1.5299541 -1.1532172 0.7094944 1.6996666 -0.4610333 2.1310315 -0.4833607 0.85959554 2.120901 -1.2833295 -3.1932688 2.7201767 -0.5204974 0.9885659 1.8630083 1.5544124 0.60041875 -0.92636824 2.3037002 1.9850124 2.4019966 0.623106 1.383233 -0.9287604 0.85217476 -1.4634095 0.6637057 0.73440266 0.42041796 1.0101175	(4E)-hept-4-en-2-one is a methyl ketone heptan-2-one carrying a double bond at position 4. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.
6323381	2.2272093 10.306487 -1.8411622 -0.058214128 2.1390622 -10.77698 -3.5180833 6.9747114 6.011197 3.9597056 4.894427 -9.03256 -2.0529625 11.461163 2.0093343 -1.8860095 3.5438519 0.042425815 -17.579937 7.164329 -6.4588118 -6.9811788 -10.2063875 -3.283734 -7.942224 0.4736919 -2.1459205 6.1748495 -0.23200643 -6.016864 1.0736334 1.9398618 3.5309935 5.239437 10.315792 1.7571536 0.8333696 5.2731586 0.9491211 -4.3725667 -4.2766895 2.9957757 -1.4018116 -2.0017257 -6.4348707 0.7620751 3.79348 0.55076474 0.9094601 3.1321735 7.1947427 -3.3631122 3.9986708 5.063591 5.1154003 -2.6905172 -1.5259027 -2.7911084 -5.99097 -4.316961 1.3214904 -2.543332 3.704467 6.370628 -4.4771457 -0.6652501 0.4760376 3.8446624 1.3836224 0.62003875 0.6298276 2.43391 -8.283278 1.2122592 -0.22990334 0.6438428 -7.4832425 7.7372966 3.800714 4.410443 -1.963189 -5.8077736 2.0652552 4.3804336 -2.4101453 -0.4835758 7.428418 1.8461845 6.2849183 -6.641481 -2.8303072 -2.1359625 2.3295708 -0.9436735 -3.4232874 1.1437168 4.6427393 -1.5654755 0.37537912 -1.4807702 1.5864844 0.41349715 -9.026456 -0.91696 4.776386 -1.3283466 3.6078131 -0.63331354 1.0708952 7.292281 -5.8695965 -2.1505115 -1.7413296 -2.269387 10.440419 -3.455871 0.410512 0.10331563 8.316533 5.546095 7.5072646 -1.440142 -15.475398 -1.1658238 6.7850018 -7.710711 13.825493 5.3210425 -2.1104622 7.261039 4.044294 1.9370557 -10.348619 8.386443 15.879319 1.4022628 6.420706 -0.2822216 9.219519 10.129553 1.138377 -2.6102345 2.0162237 6.5758 11.684423 -3.1584857 -4.540759 12.405043 -9.976777 1.629798 8.869751 1.5411084 -15.444498 -1.029185 -2.9909267 2.3861637 11.524555 7.584465 7.514453 -6.381014 -4.5186954 -1.319994 -12.928191 -2.566639 1.6362984 -7.575985 16.470299 4.4121275 -4.3255796 -3.0923436 2.0195615 -0.21739343 8.721659 -4.972927 1.6713941 -1.644642 6.749053 1.6328343 4.8541813 4.542949 -1.572598 -0.8973464 -1.1051152 -2.774272 7.6835647 -3.2946365 0.4440716 -2.5540235 0.727399 -4.2007914 8.994642 1.8382374 0.63253945 -2.1845052 -3.2736163 5.180634 -0.6458949 -4.3276973 -2.4116743 -0.7002741 0.01873459 -5.01857 5.4312477 5.8249865 3.6651905 3.6984134 1.1223031 -5.3144507 5.6719456 5.0979285 4.090962 4.439121 -0.92158604 6.064245 0.78467745 6.4225073 2.4381764 4.8190823 0.82071376 -2.8828602 -2.1688323 -12.586476 -3.4244366 2.1234295 -6.0058775 -6.79352 -2.393666 -4.474501 2.5375261 -4.6410923 -0.6479739 4.326721 0.24015668 1.1021477 -2.4921784 0.84084785 7.7960606 -0.83832 0.4053253 -3.1927605 0.6749708 -6.085688 -4.278019 -0.21353866 4.309497 -1.1742157 1.3173332 -2.765161 0.17430566 -1.7044655 5.8746357 3.5459273 2.1696439 0.9192233 0.27257502 5.591315 -0.26302797 -11.170356 -3.1969066 -1.957775 -3.2405193 -2.8672554 -3.5516312 3.6688898 -0.9385345 -2.3529017 2.2892609 0.5052212 0.9400726 0.6503929 1.5474548 4.1980834 3.832975 -3.095928 10.479766 2.6686177 3.5491967 -6.1796846 -0.5893493 0.56540966 2.384263 -6.326375 -1.6335732 0.89966035 3.0084634 -8.267902 -1.2592292 -3.5081072 3.3205044 -3.4990544 0.89283526 -3.831909 8.643252 -3.7844288 0.40856206 -5.4504137 -2.3775585 1.8865294 0.08491672 2.8291862	2-hydroxy-dAMP is a purine 2'-deoxyribonucleoside 5'-monophosphate in which the purine moiety is 2-hydroxyadenine. It is a conjugate acid of a 2-hydroxy-dAMP(2-).
21872870	0.30724597 2.3087444 0.5307735 -1.393427 -2.5695145 -3.1706042 0.057693806 2.3930807 -1.8005923 2.9841917 2.1139975 -1.7032174 0.96555436 -1.1825951 -0.76015496 -2.5694613 1.2781534 1.1075054 -3.03726 0.80105096 -1.7698544 -3.163479 -1.7622653 -2.7142792 -1.8220692 1.4743457 2.0462265 3.384971 -1.5690058 -3.1611948 -2.1559725 -2.8051193 0.4328082 2.2874727 2.5661778 2.7746236 0.18111819 2.5748105 0.35779676 4.56176 -1.0482892 -0.9413991 0.6297055 -0.22773868 -2.919306 2.2627063 0.67442524 0.19441836 -2.3307898 0.5578778 3.565064 0.4402215 2.2219646 1.8792776 2.101232 0.10497166 -0.37510213 -1.2085794 -0.23940822 -0.17864701 0.70833427 -1.2881298 0.011527874 1.3122305 -1.7312744 1.7093673 1.7767549 0.5039377 2.4801147 -1.4721912 2.194672 2.4014356 -2.9088573 -0.13653259 -1.4878653 -1.1687965 -2.3179123 -0.32465237 0.4597911 1.4051261 -2.5484946 -3.2551546 -0.19540028 1.063816 1.0279129 -1.0323759 -0.65374815 1.5576042 0.32300657 -0.3457824 -0.07676949 2.136697 1.2594594 1.8398367 -1.4563124 0.10663151 1.5556135 -1.4065746 -0.9410955 -1.1761932 1.5412599 -0.30712512 -2.0725687 -1.9760736 -2.1513171 -0.53410107 -1.1390256 -1.2330104 1.3283203 1.8653508 -1.3130798 -0.819848 -3.486335 0.18251434 0.4726743 0.5665728 1.106891 1.2387525 0.9563278 2.1843882 1.9792364 -0.5522554 -0.42685747 -1.2709354 0.250197 -3.2117558 3.3225753 3.2024803 -0.50582564 1.2007885 2.9707832 -0.531356 -2.7778292 1.2529849 1.7458612 0.043309405 0.8198137 -0.3748456 5.1775165 1.1823945 -0.01734133 -0.1931581 -0.39762855 3.3737185 3.193861 -4.135951 -0.4063277 2.4208074 -0.99511164 0.11960227 0.22119091 -0.079544105 -3.5506666 -1.1607168 0.83821285 0.6626557 3.3922741 1.0877091 3.462476 -0.77381504 -5.12834 2.603908 -0.29614547 -2.3059866 1.3462101 -2.9020495 2.1283073 2.5699039 -2.9959679 0.83904517 0.2932537 2.13252 0.7416572 0.36997345 -0.0006057881 -0.61229235 3.251252 2.398979 -0.7271997 -3.330483 2.2535663 -0.6690196 -2.4882267 0.7350041 0.9795406 -0.27446368 -2.7607398 0.9183812 0.7782811 0.83953726 2.4294727 3.9964175 1.5758129 -0.5252054 -2.085805 1.269222 2.318251 1.48047 0.607774 -0.34085333 -3.8873284 -0.98579335 1.3696263 2.301377 -0.32856816 -0.8119997 1.6398565 1.1338975 2.3492675 1.6474291 -0.14350943 1.0059631 1.3543916 -1.8804634 2.3923383 -2.1087801 -1.9399885 -1.8296694 2.5038257 -0.2553647 -0.07609454 3.175269 -2.7936895 2.0659566 -3.9535813 1.1478237 -0.2584903 1.0178595 -2.2460759 0.78996927 0.33548343 1.0203433 -1.9636277 -1.337571 1.1028451 -0.02445069 2.423557 -2.3564448 -1.0646344 -1.0912534 0.43067282 0.21948573 -0.4702296 -0.9542728 0.62034804 -1.6934137 -0.4990926 1.3276893 -1.5441799 1.6735045 3.0011113 0.9100794 -0.5256464 1.6135471 -0.20894869 -0.5916331 2.997906 -1.8715137 0.2105479 -1.2590351 0.85817015 -3.395955 -0.61342967 -1.8329018 -0.7642846 1.1261816 1.3085572 0.03354484 2.3526971 -1.5608321 -1.7132913 0.74075896 1.9644536 2.4327319 0.98754704 1.0162852 0.56532186 -0.8078102 -0.65715307 -0.9159488 -2.757084 1.123555 -0.88381356 -1.2640435 1.9176134 -0.21239364 0.459237 -0.33681253 1.7562395 1.5141293 3.800215 0.03187905 1.3356321 -0.79017127 -0.034453843 -0.81005454 0.5928501 0.16224256 2.7117934 1.0061766	2,5-dioxopentanoate is the conjugate base of 2,5-dioxopentanoic acid; major species at pH 7.3. It is a conjugate base of a 2,5-dioxopentanoic acid.
8987	1.3833917 0.9774204 0.17223811 -0.33729857 0.81760156 0.14780377 0.59994614 1.4129133 -3.9852965 3.6696703 3.578201 -2.4023263 2.4556954 -1.2652386 0.8226023 -2.9249034 0.041983746 -0.69164705 -2.4961815 2.9238093 -2.1235213 -0.89956146 -2.6019123 -2.706046 -1.039157 1.9851304 0.04218717 0.6536924 -0.045149103 -4.3510056 0.034879 -0.4498187 -2.9650793 3.5754883 2.5299811 0.34612626 -0.43416545 4.2848234 1.2932265 0.6187787 -0.94092476 -0.9447481 -1.6420041 -0.87806904 -0.91756487 1.010098 0.23551732 -0.97455037 -1.6093798 1.2655948 3.1706898 -1.1873797 0.7505592 2.3629298 1.2613347 -0.9387665 0.8652985 -1.1876613 -1.1838167 -0.21175471 -0.056934036 -1.3487513 1.7921269 4.2590866 0.23522168 1.8822821 -0.5648351 -1.7611743 -0.22306836 0.52879393 -1.0571306 -1.2058158 -3.958309 0.6684484 -0.9806799 0.264519 -0.14483525 -0.6987697 1.676074 0.2519826 0.22159539 0.84877086 -0.7195163 3.0226707 0.6677543 -0.60270566 1.8743252 0.6257242 1.6198215 0.6051408 0.7415089 2.787244 -0.95957994 0.45447445 -0.6388168 0.48932695 0.8792891 -1.2234212 3.208813 1.0416459 0.5691563 0.2815935 -0.23408815 1.3594953 -2.0556726 1.0734348 2.4064748 -0.28958702 -1.5378988 3.9861255 -1.863483 0.40556479 -3.8686912 -1.1436676 -0.9494844 0.8810943 0.5480601 3.0960705 -0.60433483 2.0275815 2.6520722 -0.8292866 -0.3719 -0.13841546 1.6716273 -3.6414628 3.5927083 1.2303423 1.6817969 3.40739 4.839513 -2.486749 -3.8190448 4.151312 1.4444811 -0.30854258 1.2303737 -0.4035167 3.2679253 0.50722766 -2.2695181 1.4762535 0.16935088 -0.4409214 1.0688982 -1.7706409 -0.56316185 1.5438215 -1.2585131 1.6651943 -0.7200615 -0.36596352 -2.4472091 1.2675047 -0.798848 -2.0464654 1.2168174 0.6339126 2.6210353 -1.1979394 -1.8145398 -0.9837601 -3.515218 0.47615096 2.6315508 -0.50611115 2.610983 3.6758227 -2.4832108 1.2012739 1.6367728 1.318066 1.0084513 1.9611249 -0.09032489 -0.77763104 4.2989774 2.4024718 -3.121902 -1.6065401 0.95765483 1.1806389 -0.5139815 0.9635519 1.6978406 -0.1290556 -2.276687 1.9340506 -0.44356894 0.1426415 1.5885062 1.8397068 -1.4273969 0.7358499 0.54211855 -0.35884294 1.613342 1.0282426 1.4379708 1.4990944 0.6624498 -1.6682502 0.99623334 1.392237 -0.4032631 -1.6629149 0.825914 0.51961005 -0.80794257 2.0553088 -2.120591 2.514349 4.13759 -0.109401345 3.2248309 1.1191936 -2.0508034 0.9548454 0.5509815 -0.45432398 -0.45098013 -0.7331332 -1.1939888 1.3379743 -4.2213917 0.68814623 0.072150566 -0.01051192 0.74908537 -0.6363395 1.0159512 1.2419816 -1.4027069 -1.5653827 1.4431584 2.0121665 -0.23194142 -0.8327634 -0.29244608 0.38757104 1.8008552 0.5640402 1.3165412 -0.29306775 -1.95736 -1.3403969 1.869776 -1.0531254 -2.63806 1.3432889 1.5299958 0.2599764 3.1068256 1.6430364 0.35720217 -0.18060137 0.6317152 -1.4469786 -0.35152292 -1.2117832 0.7030995 -0.03228207 -2.334326 -1.8567603 1.37237 1.1855403 2.2678072 -0.023173496 3.1520464 1.532874 -0.5086066 -1.3146954 3.063346 0.47618583 1.7821248 -2.2796137 0.14701709 1.1149644 1.8451961 -1.6003768 -0.5680459 -1.1709915 -1.9120011 0.57800794 2.6667426 0.91154 2.3869154 -1.2289988 -0.32736444 0.7742904 2.01234 -0.041270085 1.3084008 -1.6228505 0.7500893 -3.2492151 0.5848712 2.0038297 1.9145454 0.68810123	Diethyldithiocarbamic acid is a member of the class of dithiocarbamic acids that is diethylcarbamic acid in which both of the oxygens are replaced by sulfur. It has a role as a chelator. It is a conjugate acid of a diethyldithiocarbamate.
86289947	0.038465843 0.13095887 4.2034483 -3.7576556 4.212587 -1.0348209 -1.844089 4.7715564 -1.2656683 4.6078353 5.0954742 -2.8899038 -0.010291062 -3.0026069 -1.4914482 -4.3026032 -3.8862967 2.7549896 -2.8687558 -0.89421993 -5.0461144 -1.437039 -6.3376513 -6.77284 0.5628596 6.1214204 -0.2875587 3.1471899 -2.743361 -1.7343972 1.0253491 -6.8045626 -2.1200476 1.7542782 4.0169415 1.4312404 -1.7655177 9.1399 -1.0039607 0.594537 -2.7844713 -11.380107 -1.857911 -1.2662122 -4.799493 1.6170633 1.3455031 2.3889356 -2.0505638 5.1644607 5.6111965 -2.0073519 6.8972473 2.1050525 2.5169415 -5.6022077 1.3196913 -0.7151359 -2.1341918 -0.04389622 0.7631582 -2.8443933 1.3331945 4.767789 3.5342565 0.8406707 -1.7334626 -2.580109 2.108192 0.0887918 -1.36622 -0.71335727 -2.0214114 1.5152402 -1.9594278 1.0616227 -0.46293098 2.402448 1.4837179 4.056989 -2.8040423 -1.3504405 1.2087439 2.9096007 -0.73696774 -2.0988321 5.912549 4.217269 4.2530513 2.0620885 0.7610594 5.3820734 1.8265313 -2.6920373 -4.2256527 -1.1086315 -0.6749703 1.4702656 2.8702848 1.8059744 2.716206 3.721837 -2.9736915 -0.76789916 -3.4295888 1.842288 3.8826985 -1.5513842 2.7712855 3.671499 -3.0642178 -0.32725227 -3.8074749 1.3538812 4.970601 0.58221465 0.5769867 -1.3006313 2.373765 3.1428986 8.343808 0.8488679 -6.307165 -0.6660766 0.9083824 -9.365576 5.591185 2.7255032 2.0567923 2.8254414 6.0431647 -3.5813854 -0.90875804 2.5768566 1.7546456 0.39703947 4.668569 1.5376358 8.369256 -0.75525635 -4.281947 0.6417245 3.4555478 3.2962863 3.6369834 -3.758166 1.1287119 7.715705 -5.645171 2.3998597 2.965308 2.518231 -5.548992 -1.970744 -1.6664004 2.0052457 5.536457 3.9811585 7.7386665 1.649472 -4.3406806 0.8012745 -4.160262 -3.6658835 5.5194464 -1.134475 1.4279726 4.645519 -5.073105 6.8904614 4.266817 4.6002574 -0.8178445 -2.013071 0.26968652 -2.4384623 6.660669 1.6625512 -5.864508 -8.342304 1.6272846 2.5704994 0.032907844 -1.4139766 1.6024032 -0.8002886 -0.9360963 1.7086297 4.441727 4.560045 2.3789835 9.117021 -5.936396 3.5249014 -4.503289 2.3602407 -3.1188047 3.4415367 4.5159826 3.5126631 -5.8445106 -1.3134282 3.1852365 3.0386882 -0.10645177 -4.156152 -0.2750587 1.564236 -1.3754826 2.1193786 -4.1755004 -0.27834433 2.8566766 -5.854167 -2.9932778 -1.5436348 -3.473045 -0.2067818 4.4101934 -2.1545923 0.4809949 2.9594603 -1.4658278 3.241284 -7.744616 -1.81802 -3.3477716 -1.1741185 -2.6826115 3.3606906 -2.0227232 0.97355855 -1.9928545 -0.3884741 2.351775 -0.9538165 7.233768 -0.38684654 -0.6638256 5.5203896 3.2550046 0.40770411 1.783482 -2.732212 1.8833421 -0.27317587 -2.029454 1.4873469 -4.3628554 5.3720202 4.261418 0.86251837 2.2225995 2.5849047 1.3291548 -3.1448877 2.1360009 -9.5412855 -0.089210734 -1.277585 3.435949 -0.45522392 0.6088705 -3.9029527 4.328666 0.06269645 0.2543819 -1.5138992 7.211872 1.2222735 -2.506099 -0.53394246 2.1734602 0.60957575 4.947639 0.66769874 -0.061829478 -1.9813671 -0.8001268 -2.2102015 -0.5070696 -3.533076 -6.2563486 -2.899319 7.2849445 -0.4830519 -0.5437222 0.49328122 4.5587673 2.1969845 4.3178415 1.069222 3.2530189 -3.3903506 2.6272101 -6.401726 1.1253917 0.5467209 3.9245634 1.5012721	N(4)-aminopropylspermidine(4+) is an organic cation obtained by protonation of the four amino groups of N(4)-aminopropylspermidine. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N(4)-aminopropylspermidine.
6991977	0.17931566 1.7906836 1.0856514 -4.493489 0.3080296 -5.2649097 -1.1334982 3.1234307 -2.8411071 2.849057 3.9999914 -4.8520465 0.62569124 -4.3283353 -2.0129893 -3.7807908 -2.8318558 0.075378954 -3.9447055 0.8396932 -5.340794 -3.9294717 -3.2583687 -6.275808 -0.55414903 3.7849703 2.724891 2.1718612 -1.9575297 -4.1538424 -1.0692608 -4.2545633 -0.21856609 3.9404633 2.6784132 2.2044008 -1.6646273 4.2646523 1.0826157 6.0166984 -3.2137666 -3.897656 -1.0294477 -0.40974763 -4.7078066 0.9434085 -0.56409204 1.2190517 -2.8420115 3.3988233 4.771125 0.9262637 2.150638 2.6989617 2.680213 -1.5884997 2.5510015 -0.8174177 -1.2822081 -1.0329082 0.46060807 -1.6116565 2.098412 1.9258276 -1.3733612 2.022066 2.027331 0.2261424 0.39416236 0.061618544 1.2068082 2.2186868 -3.9467404 0.18442369 -2.787833 -0.4096361 -2.1554859 -0.5142797 0.119120784 3.698208 -4.0302277 -3.7584157 -2.2471428 2.9378543 2.4847648 -2.4348228 0.55238724 3.3276184 1.4456267 1.2862372 -0.79779667 2.4053273 -0.55002505 1.7808907 -2.420136 0.16774967 0.49790844 -1.4077846 -1.196423 1.0865847 2.5598094 1.716166 -2.7869594 -1.4933995 -1.481934 -0.79802567 0.36951125 -0.9725899 0.097419806 3.4552598 -2.4558382 -1.1373397 -3.1425638 1.0021285 3.4930696 -1.2693372 1.8574588 0.90447253 2.1818526 3.3741257 3.9543529 -0.6404557 -3.660849 -0.90367824 -0.06607577 -4.4819703 4.6331367 5.146552 0.4024249 1.1759261 5.8650146 -1.2959316 -2.9057043 2.7006426 2.232531 -0.7204744 0.3376765 -0.32780337 7.164815 -0.55154675 -0.66134214 -1.6263466 1.8960403 4.7185297 4.987714 -4.8316936 -0.41786504 4.428422 -2.858525 0.79394275 1.0333952 1.2556379 -2.6503248 -0.11324708 0.08356195 0.16723597 4.8843713 2.4500837 3.5143425 -0.5816753 -5.0598764 0.5024005 -1.1248624 -4.243484 2.9461343 -4.321124 4.3302155 2.7659194 -4.360683 1.9554384 -0.97930443 2.9656653 0.49336118 -0.7385052 1.2059097 -2.013781 5.418207 3.2440917 -3.912164 -7.586272 4.0995445 0.008930031 -2.769312 1.0771618 2.3935115 0.7794 -2.4366503 0.05400277 2.8051233 3.6386783 4.3763237 6.170733 -0.69258004 -0.9621807 -4.6296 1.6695807 1.2910925 2.370806 2.1464539 -0.30619928 -4.761668 -1.3982162 1.2509092 3.336062 -0.8678309 -2.2950432 2.3825042 1.54668 1.7385204 2.7961295 -0.9594551 0.20483497 0.35767138 -2.106856 2.0971365 0.6016211 -4.089961 -0.74989635 2.461438 0.32152122 0.60111994 2.8606536 -2.7556112 1.8719797 -6.543857 0.21233426 -1.7084888 -0.41710603 -3.9225607 3.6202185 -1.9165138 2.4668453 -4.577439 -1.9887682 2.5264776 0.5737262 4.332722 -0.90040684 0.5596876 1.1251874 2.9695017 1.0262707 -0.6827586 -1.2092128 1.0310137 -2.2278721 0.04303679 0.48271617 -2.9069302 2.773123 4.9662256 0.753629 -0.32024375 3.147819 -1.5529168 0.8464836 3.4814434 -5.1408243 1.3392558 -1.6482258 1.342046 -3.4276855 0.55739295 -1.2674891 1.9225626 1.3020065 2.450883 1.7853007 5.5246615 -1.5485065 -2.8492901 0.5520988 3.2154603 2.699413 3.270006 -0.357791 0.38857585 -0.5915625 -0.8805817 -1.7402062 -2.265141 -1.2808373 -2.2503066 -1.4076581 4.4211884 0.03366529 -0.08359921 0.8311089 2.3091369 -0.9665523 7.095415 0.32655868 1.7279768 -1.3271835 0.115228966 -4.229155 1.3813553 0.64956427 3.8610644 2.4973886	L-homocitrulline zwitterion is an amino acid zwitterion of L-homocitrulline arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a L-homocitrulline.
40720158	6.851342 5.4695096 -2.835771 -1.1172557 -5.7077646 -6.2322707 -8.33948 -2.8227832 3.9269416 10.4936495 6.6094995 -3.3226178 -2.8180661 13.262834 4.2498236 3.0802524 13.53362 -2.7495556 -11.061665 8.511163 -7.684719 -11.481143 -11.99681 0.3541238 -11.751176 3.9738686 -0.8853531 16.348558 0.5884274 -7.300315 2.1982703 2.240831 -0.7655916 6.805732 15.20146 -3.191103 -1.8215889 5.3836617 -6.368528 -1.9728557 -8.078706 4.7412796 14.764127 -0.25353047 1.0381588 -6.133893 3.487718 -3.2341692 -2.9089 7.2002616 6.3296003 -8.370733 7.991367 -3.7743149 4.79644 9.477375 -1.4849031 9.2898855 -3.143652 1.6195956 8.797592 -6.686069 -5.0378413 14.896061 -4.935383 -4.6075664 1.535348 5.535906 3.2773988 -5.700143 -7.057013 4.5311165 -6.945155 -0.9647326 6.986321 -6.2885666 -3.3758872 11.010897 4.281365 5.3386006 -5.462971 -1.421854 0.97479725 9.688064 2.6239665 -9.059924 6.38594 -7.0824676 14.2993145 -6.2664156 4.6431036 -1.696136 -4.2441983 2.9416265 -3.4848027 6.1986074 -2.567566 0.3631914 -3.9406908 -4.339563 3.1322505 -12.751321 -9.861435 0.59447706 10.741439 5.9691443 -7.6759453 -10.206392 -8.114823 9.621393 -8.674748 3.9120722 7.2822247 -0.6067209 10.512724 -8.986129 -0.08760522 -0.6786908 7.3873887 7.8574567 2.4410076 4.1830435 -4.3984866 -2.6596243 10.969093 -14.640145 12.8630495 3.9514604 -7.1011953 10.33963 2.800559 2.7953465 -13.182206 5.79971 12.575066 3.4170816 7.073105 3.4229887 8.89512 9.504937 -5.9760466 0.34726202 1.7546369 5.5112677 0.4119413 -4.365553 -7.6450806 8.469042 -7.4561944 1.7241738 -3.888974 -1.0427904 -6.9448647 2.536218 5.0087028 -2.875155 8.795455 5.3195343 7.3041143 -5.6883655 -9.498667 1.428247 -8.940322 -2.9403358 -13.126004 -2.7422042 12.51608 3.896709 -7.7613654 -2.9049935 0.17809734 4.3677697 0.76525277 1.7555177 -3.359479 -2.9568079 -1.5845098 10.482005 -1.1619312 4.8861227 -5.3418074 6.691174 -9.409437 -0.6129843 6.290524 -1.9380006 -3.1049373 -0.36262769 2.6910627 2.1710114 9.369896 6.949987 5.410458 -5.639059 4.5181136 3.0588017 8.445859 -1.529738 3.9083645 5.2027826 6.909781 0.43980578 8.055954 9.876108 6.6486187 6.42635 2.6368222 -1.3901434 -0.0513808 6.7858524 1.3063246 -2.2685463 -6.306436 -8.319461 3.0315878 4.823743 2.355937 -4.250628 -2.6704805 1.1559844 8.093777 -9.351112 -2.7794135 0.34581515 0.41394213 -9.607159 -5.246125 -0.34561962 1.6361156 7.0904408 -1.1293981 -2.1434681 8.4860735 -0.5220019 1.544103 4.039021 4.1996217 2.8871696 -2.7847261 -9.505563 -5.6412406 -4.1175294 -6.5554333 2.94237 -6.1456585 -1.8547502 0.6137683 5.72071 -2.8653612 -8.5576315 3.612875 2.319981 -1.8418806 4.732866 1.7236617 9.691544 6.9972024 -6.8521347 1.0870786 2.2418046 -10.752079 4.5477614 -6.7621393 -1.4324359 -8.817288 -6.9539375 1.2863697 -4.2997785 7.4530954 -0.29625663 -2.5416377 -1.7484957 -5.222477 7.410495 9.896984 -3.681045 -2.0124648 -2.2087774 -4.448602 -6.94341 -11.304214 -5.3409047 -0.015702248 3.2411973 -0.114077955 -11.27571 -16.254515 -1.4660649 12.037956 5.3426924 1.3821003 -4.5985026 15.632822 0.619842 -4.0633883 -12.657553 2.6406953 -4.5527115 1.6890974 5.3865085	Solasodine(1+) is a secondary ammonium ion resulting from the protonation of the amino group of solasodine. The major species at pH 7.3. It has a role as an antineoplastic agent, an anticonvulsant, an antifungal agent, an antiinfective agent, an antioxidant, an antipyretic, an antispermatogenic agent and an apoptosis inducer. It is a conjugate acid of a solasodine.
467295	-0.56093794 5.610239 -2.938114 -4.552535 0.9202701 -12.924789 -5.490963 3.981318 -1.0413394 2.7406504 9.325857 -9.043287 2.6637864 13.246063 9.742935 1.8283364 8.31326 0.95580894 -15.639806 7.1638 -4.7545567 -9.94088 0.49425486 -8.328686 2.0576978 -0.29794228 0.6997082 12.497683 -3.2666326 -2.6500738 0.11172848 -3.3723903 5.8920026 6.6069865 1.271725 3.355693 2.2801194 3.4897962 -0.17041802 -3.481339 -4.622089 4.138127 1.2892414 -8.838974 2.4906328 -5.069682 10.199596 -4.620508 2.2844956 11.646348 8.3609085 -1.0182507 4.3094344 4.2985854 -0.86604655 3.5724287 -11.5470915 -4.283777 -3.950114 -0.64202744 -3.4051476 -3.843555 -2.5505462 3.451427 -1.2711146 -3.1444066 2.5562425 2.2143803 -1.651695 5.4226475 4.6265683 0.35462907 -0.4653836 2.4750118 -2.314009 -6.94159 -11.762077 13.9077 11.131844 8.872657 1.846264 -6.879372 -0.4616385 -0.76971966 0.7100218 -4.208955 -0.79629964 -4.8053064 14.356219 -4.947906 -0.53256017 -8.999198 -1.9228579 1.6314379 1.9661309 2.3474505 2.7141433 0.46800876 -8.697987 -1.9128565 1.1884704 -11.216469 -12.156574 -3.44872 8.871719 2.6114957 -2.9605207 -7.56799 2.7842646 -2.085212 -6.0051613 -3.260972 -1.8287172 -0.0035898983 11.816798 -6.871773 2.7006528 -2.3086417 3.4200282 9.519701 4.940212 -0.1350517 -7.979586 -4.4916143 12.341758 -10.499749 7.5927253 8.450985 -5.6366487 3.8437295 3.2446911 2.1889896 -12.538156 -0.28995448 14.537796 8.714619 -2.809012 -5.117574 5.645516 10.419229 -3.987694 -2.3161037 -1.7960372 6.071936 13.655874 -10.202605 -2.5316458 1.4765849 -10.0029335 3.0135026 11.660532 -3.4116154 -19.17592 3.9609466 -3.9645553 4.5261927 10.449703 1.7404176 -0.37155008 -10.759767 -6.205311 -0.27525115 -1.615323 -4.811814 8.383705 -4.5071163 17.55839 6.4705772 -5.415643 -8.49884 -1.3248492 3.2193599 9.217186 -2.0495834 2.17465 -1.5854212 5.048066 3.2658277 -5.5966806 5.8858805 6.185111 -2.990077 -14.591505 -4.3822517 5.576623 -3.2833784 -6.738078 1.2881906 -0.7855332 4.167196 6.9715223 -0.8295647 1.4731934 1.2757307 -10.371134 0.06310089 7.9971356 -3.370516 -2.2551584 -1.5511109 2.962368 -12.56649 4.9751987 5.823448 0.5330305 -1.0489203 -0.3116906 -2.353723 7.3665743 4.7248564 -0.9597409 6.8824205 -0.4772256 -4.060878 4.3916874 2.0131066 -1.3840648 3.6770468 0.31208596 -5.580102 4.581098 -10.5136 -8.0564 -0.7343708 -8.468738 -3.578795 5.534578 -2.2467868 1.3174846 -5.3698416 8.151419 10.816416 4.258129 -1.5994622 -5.67903 1.1436068 -3.259428 2.33522 -0.36091167 -5.834511 0.6357994 -7.2560544 -6.6432304 1.142681 2.374804 -3.3045554 2.0620763 -0.61149085 -2.7253537 1.8628031 3.3491704 11.006821 2.1136677 2.1407895 -4.898871 -0.10275166 2.9087749 -9.30742 0.3845709 -5.485858 -1.3995115 -6.6351 -6.7420387 3.0340977 -11.709815 -0.9882251 -0.4955041 1.6182846 2.1406286 6.5160737 4.337234 -4.068119 0.14962405 14.537144 11.907059 -4.7260237 5.495658 6.5011106 2.4067066 -0.052969947 -13.201816 -9.352873 -6.578796 8.4150715 8.144318 -9.319231 3.6365697 -2.2812793 10.027226 1.8788759 1.1292723 0.46816623 10.822841 -1.2753174 1.7364329 -8.750807 5.473477 -6.926361 4.26163 5.764262	Epiafzelechin 3-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epiafzelechin. It has a role as a Camellia sinensis metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (-)-epiafzelechin.
54671898	6.9275627 6.1270065 0.79663396 -4.9827657 -7.272632 -5.7326384 -4.6985664 -1.8350763 6.0126886 10.785186 10.980718 -10.15314 -4.855483 15.645592 4.692183 0.20258369 19.013607 -4.07009 -12.992323 7.662086 -3.9890757 -18.123638 -12.605956 1.1276468 -10.214735 4.1491327 -0.5230812 17.613756 -1.371126 -10.280834 2.8221464 0.38279432 -1.9416499 8.8034935 14.887663 0.12806205 -3.1831384 9.01146 -7.188295 0.6579247 -9.359696 6.1526933 20.280823 -5.078176 -4.5374966 -0.94758916 0.44639194 0.8497999 -5.3067884 6.2716146 8.392648 -8.971996 5.7150364 1.9106565 2.3078682 13.555523 -0.9709748 13.018051 -1.8541919 -2.2099516 11.628511 -9.840238 -4.570831 18.218605 -6.4923596 -6.061073 3.630471 5.312674 1.5498409 -5.013846 -7.169247 1.2636328 -10.836144 -2.755294 7.0192056 -5.982434 0.6092038 14.947334 5.1293125 7.0249534 -4.394584 -4.04422 -2.4192598 10.571926 4.4232125 -5.7631125 3.902424 -5.2979765 14.784876 -3.864493 6.423334 -1.5076798 -5.822475 3.2245333 -1.0118381 7.927624 0.47909683 5.6149297 -10.342563 -3.7166517 2.2705505 -12.931573 -8.922867 1.7689916 7.103019 8.562486 -8.449777 -11.844001 -3.8030403 13.089694 -11.4991665 8.295505 4.7545457 -2.1520026 12.462074 -7.1509166 -0.3160227 -3.6732302 7.2944436 12.665775 4.9988976 5.8401833 -7.225874 -3.0088027 13.145461 -15.211298 10.954869 5.0460124 -4.433185 11.754149 0.62503123 2.0148509 -14.106286 3.7956424 15.321192 7.232076 5.47504 3.6386921 17.487415 11.352857 -9.932232 0.918248 3.2643425 6.344509 4.8768506 -11.980182 -12.328906 7.761104 -5.501943 0.16843057 -6.4908676 -2.0494344 -10.373251 3.6779964 6.989548 -0.3011237 8.665744 8.212197 12.363893 -5.5245953 -6.5191116 2.1870291 -8.823427 -4.038528 -14.709535 0.63209665 15.408176 3.1006672 -10.005139 -4.78508 4.411411 8.802719 1.6586232 -0.41888934 -4.298218 -3.9625845 0.9716408 10.176643 -4.0254974 2.6485643 -7.456568 4.4502563 -11.691418 0.4899557 8.295467 0.7254571 -8.129165 3.8880715 2.5058997 1.3189762 12.178201 7.608291 6.1138654 -7.9093456 5.6394434 2.5109198 12.028596 -1.5165377 2.8074555 3.2830718 2.8914864 3.1051676 7.6117167 13.75391 4.8185744 4.421909 9.349836 -1.730921 4.9838057 9.00434 1.5826334 -0.06751922 -10.006267 -10.472833 5.7126856 1.1345762 -1.1790586 -3.1648283 3.2760384 4.4987607 6.7121096 -6.9428463 -7.564744 1.4574162 -1.8910248 -13.499484 -3.4922938 5.578254 2.9346018 8.396557 -1.4151782 1.7958298 4.4569693 -5.954889 1.475643 3.7829018 5.876597 -0.12711829 -5.9801054 -15.204387 -6.030814 0.6994395 -8.879895 3.2030327 -7.19265 -4.066404 -1.1377255 8.36449 -4.902832 -6.8669567 3.287482 2.445257 -5.3794837 1.1006175 1.5905261 10.88405 6.659462 -6.506839 3.0412433 -0.91962856 -12.544108 -0.43122104 -7.20371 1.3088527 -4.4716973 -8.277659 5.343926 -0.77396464 6.6951995 -6.639546 2.0216 0.577272 -5.266965 16.111536 9.9028015 1.9765623 -3.6948857 3.353872 -3.9610424 -6.9717627 -14.530569 -4.037457 -1.1958512 -0.003473565 1.0036873 -8.733088 -14.949254 1.6089298 14.212916 6.3223286 8.824919 -4.6739454 20.576982 6.7798285 -6.482349 -18.809397 2.4315088 -5.3595586 6.010924 10.506079	16,23,29-trihydroxy-3-oxo-olean-12-en-28-oic acid is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 16, 23 and 29 and an oxo group at position 3. It has been isolated from the stem bark of Kalopanax pictus and has been shown to exhibit anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cyclic terpene ketone. It derives from a hydride of an oleanane.
5326971	-4.082285 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.00625 -1.3591614 14.638874 5.3996806 -0.9231515 -6.0234466 -12.200285 8.756712 6.323223 -2.5095985 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304018 -5.5901084 -10.70518 2.926044 2.762328 7.3913894 2.3439794 -7.5101843 3.197703 -2.203375 3.4969225 10.744496 20.903563 0.062006593 -6.465282 12.074795 2.6240878 0.23919427 -13.397595 4.866287 -2.4529862 1.0451944 -3.608853 -0.33702412 -1.2307554 8.393178 -0.9449813 25.743155 8.52845 -3.805977 12.496153 1.0733018 18.880365 0.6982916 -5.1439695 12.360323 -4.4577813 -2.2638142 5.492503 -8.748819 1.5324728 6.6422496 -7.719478 0.08006239 5.5310373 5.6654286 -1.273744 -9.572797 0.93728596 5.4588165 -13.257965 5.241105 0.16478497 -8.437256 -20.86592 13.381433 -0.5545157 3.0898488 -12.092163 -8.62625 -6.656742 3.8599687 6.7285895 -3.0060117 10.878834 2.4383729 9.429406 -4.029634 -1.9613473 -0.32490462 -0.69257665 4.315266 -2.3842947 -5.3922057 10.256591 3.9656644 0.7298683 -4.8609824 11.875863 -1.7351129 -16.514782 -0.48805994 12.00312 5.12654 -1.9021236 1.8946204 1.7145023 5.847205 -9.546376 7.6069293 4.8524895 -2.53946 17.531158 -12.105053 -4.5686545 6.762232 12.364366 9.582102 10.984678 4.100371 -13.258137 -4.715638 7.859737 -23.407618 19.976976 9.593918 -15.741707 9.862035 -0.27860367 5.409386 -15.581991 20.227379 25.693577 5.2896385 6.0373797 -4.4490833 19.030933 16.914507 -9.890273 -0.34179825 4.348267 5.0210433 25.962132 -8.456984 -9.700876 19.354746 -15.776574 2.3042502 10.404733 4.997123 -11.871936 5.2699647 0.002207175 6.0942802 22.427917 11.383113 23.645147 -6.028512 -22.11238 1.8272749 -10.332723 -0.6601865 6.8128834 -3.0108464 33.591618 9.679065 -13.5739975 -0.47701573 10.014899 14.312222 9.46001 -1.96526 -4.034379 0.6877921 15.077981 15.443543 -3.7902572 -2.223236 -13.323675 2.4513218 -12.180429 0.18988462 0.81340647 -5.0661674 3.2420392 -9.473844 4.2081285 -1.1483356 8.138585 6.5573087 3.3301 8.088463 1.5212328 8.410178 2.3038886 1.3093188 2.775928 2.706307 1.3729846 -1.6827166 6.6733646 16.413021 6.0949397 -0.8205463 -2.736028 1.0356519 -0.16352376 9.397954 2.6766684 -3.0443764 -9.132295 -4.61398 -6.4605145 10.181457 -2.1823428 0.6434515 5.3438044 -7.3780084 -2.6423867 -1.3240211 -0.7370985 11.628704 -4.955344 -11.80941 -11.58841 3.698904 5.5635366 5.5592947 0.24041934 3.015565 3.2119539 2.2214334 -3.4039211 1.4280182 12.574445 -1.1062231 -16.72876 -7.683119 -4.422964 -1.538351 -1.486274 -2.676345 10.28644 3.217907 2.3554404 -8.365422 -3.190104 -3.4748106 4.5452437 4.1329746 -8.202233 7.8581076 8.024249 10.222732 0.37195712 -17.40517 -7.574954 5.34372 -9.22129 -7.083267 2.5432773 -1.3672326 2.1023624 -4.260202 8.57232 6.5475693 12.396719 -2.1797633 1.3537793 -0.11900812 1.3913435 1.2485521 18.026772 16.547596 -2.1063726 -7.9272633 8.640378 8.073144 -0.20254546 -3.493919 3.2087128 0.88001144 11.631992 -10.799934 -7.4119143 -5.171429 14.965666 4.538405 5.641974 -7.677575 21.028732 -2.4258215 4.4692984 -18.41702 -2.8933997 -4.8004227 9.729096 4.528564	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-beta-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages. It has a role as an epitope.
22062452	0.28649673 5.061159 0.08610918 -3.7441328 -0.84595376 -5.433029 -2.9997635 3.3243864 -1.277544 2.6673193 3.3200903 -2.942424 -0.32618797 1.2901348 0.9077709 -2.0497437 1.6276491 1.1418617 -4.73363 2.3811712 -3.378932 -2.648898 -1.2025503 -5.5980506 -0.060090423 -0.665525 -0.02123642 5.049163 -2.2040982 -4.576323 -1.0210519 -3.335209 1.1968378 2.5200229 1.6324216 2.9587991 1.1775969 3.6065183 -0.16650853 2.7080085 -2.8611755 2.2451403 1.2227751 -2.7849433 -1.5649731 -0.8241019 3.164487 -0.28315282 -2.19587 2.9470003 5.734931 -0.031616375 2.2915359 2.5655177 1.3062547 -2.0647614 -1.3021272 -3.6668065 -1.9243176 0.529127 -0.006973177 -1.2400872 -0.5181025 0.7947139 -1.10097 2.25029 0.8886271 -1.1597048 0.57194185 1.5644168 0.6960025 1.5550383 -2.1174343 0.9892067 -3.1167514 -1.2908082 -4.697015 2.7273717 2.1954157 3.3608084 -0.62680084 -4.2031627 0.08618136 -0.7893916 -0.30791742 -1.3053422 -0.18812439 1.6657323 4.3744783 -0.38418427 -1.3078973 -1.6810107 -0.23770544 2.2714498 -0.08624046 -0.32656172 2.047637 -1.609925 -3.3090885 -0.54739064 -0.3850309 -1.3097157 -3.4142153 -2.2789304 -0.00038278848 -0.21087673 -0.06996036 -3.6106567 0.5534081 2.7888339 -1.2904768 -2.1401584 -3.502556 -0.84487087 4.8559895 -1.4036152 3.0164094 1.4683132 0.6289689 3.4171956 1.9318511 -1.7308874 -3.59148 -1.6192762 3.182595 -3.9325776 4.8179307 4.15822 0.52156705 2.1110861 4.117972 0.75083673 -5.5219126 3.365745 3.5183556 3.2495751 -1.2453018 -1.8971325 4.394956 3.4617054 -1.8734574 -0.056438804 -0.7780981 1.8981491 6.1368947 -5.2066765 -1.2495309 3.6972063 -3.5091643 2.2900305 4.7461414 -1.4664187 -4.892159 0.37561393 -0.45149767 1.0048033 4.1178756 1.0796554 3.5120997 -3.1328876 -3.7839475 -0.8653977 -1.9928983 -2.4565713 3.3926837 -3.4372368 7.245507 2.9090922 -5.3298154 0.29730442 2.0816429 0.89631695 3.4059482 0.57493204 0.59963804 -1.855118 4.354374 3.0138736 -2.708902 -2.5491424 3.9592073 -0.5969697 -4.640763 -0.19013157 0.82121265 -0.031215966 -3.6367815 2.2147446 -0.57934916 1.03616 5.3683662 1.1645428 -0.09358406 0.79622877 -3.9008253 -0.8929443 3.6556368 1.677301 -0.30193257 -0.6569373 -3.9104056 -5.14622 0.85688627 5.0320644 0.8484463 0.532756 2.0444334 0.0733705 3.4696555 3.590518 -1.7362517 2.0337865 1.3919665 -1.5030936 2.4636848 1.326636 -3.5126302 0.31108412 2.5760033 -1.0939897 1.7055485 -1.7286135 -5.721416 0.63281983 -5.7486243 0.20073955 2.0659533 0.6721618 0.299254 -1.4044218 1.5455192 5.1386647 -0.98672146 -2.0217948 -1.0389472 0.7466705 1.3176646 -0.3651352 -0.8350565 -0.04634428 1.533109 -1.6562132 -1.4947635 -0.15215439 0.10833048 -2.6432517 3.117751 1.9912686 -2.7684255 1.6218525 3.922354 3.349471 2.029225 -0.70059955 -2.2346592 -0.050065994 2.4275527 -2.9121375 0.37575823 -3.9193628 -0.2835788 -2.3275588 -2.2808328 -0.46040937 -1.7347583 -0.63159937 -1.028976 0.9502889 1.5749264 0.12970765 0.25350565 -0.29522586 2.918221 5.1955576 6.449711 -0.5946152 1.3722956 0.108410835 -0.818825 1.0089723 -3.9685721 -3.4966257 -2.057364 1.7097089 2.8853376 -2.2644434 2.688868 -1.4451941 2.4972816 -0.04206033 3.3239229 1.7926946 4.5490246 -1.9886953 1.9351547 -3.8884113 0.9355882 -0.43655348 2.5782003 4.7303424	Poly(ethylene terephthalate)(1-) is an ionic polymer resulting from the deprotonation of the terminal carboxy groups of poly(ethylene terephthalate) polymer. It is a conjugate base of a poly(ethylene terephthalate) polymer.
8880	-1.0111822 1.3400311 0.86847395 -2.1336074 0.21239467 -1.5797421 -0.06343475 0.74636215 -0.51247585 2.1235385 1.6123468 -1.3435858 -0.17837624 -1.1353936 0.45917732 -1.6180003 0.39875758 -1.2832597 -2.6086497 1.3402121 -1.7596195 -2.7266903 -1.8600225 -3.0046 -0.71297497 0.8221917 2.1262758 1.7558777 -0.72953016 -2.6657033 0.065122895 -1.2996994 -0.14937761 1.8630186 1.626876 1.9048386 -0.31546625 2.7615418 0.22661123 1.7763845 -0.97924054 -0.053145498 -0.023887493 -0.40352252 -1.8207053 0.5944857 0.2461103 1.1608298 -0.1906791 2.87251 1.1772523 0.16835819 1.2213957 1.1627115 1.6466823 -0.8628777 1.3031639 0.86090976 0.09540396 -1.3596749 0.23685373 -0.42338642 2.021409 0.8735885 -1.111197 0.3146332 1.3884174 -0.27715984 -0.2146023 0.055644065 0.44193858 0.75496846 -2.3740952 0.5439602 -0.84818923 -0.7565701 -1.7258565 0.88440824 0.63954747 0.08287552 -2.258837 -1.7222612 -1.4052931 1.0259805 1.6314108 -0.70377445 0.20043403 0.5070191 2.3998444 -0.44201094 -0.70090437 0.7995677 0.61002064 1.7710041 -0.08435859 -0.32028902 1.1212263 -0.22395554 -0.11463176 0.22440314 1.2075567 0.63111484 -1.6158732 -0.4066967 -0.5360156 0.03930267 -0.822038 0.4261493 0.51293373 2.3256152 -2.284772 -0.36473662 -1.9068725 -0.6875551 1.65289 -1.5090643 -0.1359298 1.6642653 -0.31819937 2.6843913 1.3537859 0.6389595 -1.2238922 -0.21123391 0.5140435 -2.2419093 2.8443704 1.760241 -0.911858 2.4214864 1.8342032 0.37797904 -2.8762083 2.5867517 2.0642672 0.052934423 -0.32411703 -0.07262176 5.4349737 1.9938416 -1.263093 -0.4488566 0.12789622 2.2331378 2.6961458 -3.8312209 -1.1521559 2.6402242 -2.428195 0.7937076 0.82448107 -0.08870293 -1.4003803 1.7112114 -0.22672161 -0.09489216 2.9936025 1.7909787 3.7148361 -1.2543135 -3.531754 -0.4966596 -1.6988567 -1.7699572 1.772363 -0.93556815 2.602173 1.8322091 -2.8357272 1.0466509 0.7025311 1.932034 0.9635026 0.43098098 -0.41277105 -0.8719976 3.5915291 3.6549754 -2.4820397 -2.8115466 0.4250779 -0.65654206 -1.7096384 1.3308779 0.9529119 0.7527892 -0.18848072 0.2980584 0.3815271 0.318234 1.5572685 2.2025695 0.25761443 0.60418254 -0.23866723 0.9144286 1.4282639 0.8161965 0.74748677 0.18233937 -1.3008571 -1.083473 1.1145182 2.9737341 -0.6869394 -0.699027 0.69713104 0.47677666 0.2706718 1.2732853 -0.016832069 0.23645613 0.20807976 -1.5535021 0.49826357 0.9107221 -1.7758206 -0.015413605 1.1889094 0.059222683 0.09403554 2.3616605 -1.7749314 1.9477975 -1.8419453 0.21155146 -0.7567847 2.2656665 -0.43376395 0.53612316 -0.71796775 0.3849563 -1.9518569 -1.266062 0.48879278 0.6556137 0.98385525 0.002693873 -1.1064141 -0.12889278 1.2315035 0.8974824 0.44632107 -0.89689946 1.2102618 -0.23684266 0.63533294 -0.6353999 -1.084962 0.8089134 2.6589324 0.44731566 0.65420204 0.64954257 -0.5062804 -1.0311042 1.6425496 -1.5587591 -0.43528977 -0.766692 0.07739551 -2.5476866 -0.8918853 -0.5534458 0.5067218 0.35882705 1.7833755 1.4677141 2.5385308 -1.3697037 -0.65588236 0.13869661 1.5196446 1.4851437 2.3290071 0.55978173 -0.5942645 -0.72252977 0.73100495 0.39725643 -1.8635242 0.70589787 0.3154704 -0.16831799 2.7363224 -1.3030641 0.08994439 0.4540275 2.0973225 0.32021028 2.9229946 -0.649794 1.9128478 -0.32785884 0.16641976 -3.5323627 0.2224279 0.56716275 2.1495605 1.3399907	N-acetylethanolamine is a member of the class of ethanolamines that is 2-aminoethanol in which one of the hydrogens of the amino group is replaced by an acetyl group. It has a role as a metabolite. It is a member of ethanolamines, a member of acetamides and a monocarboxylic acid amide.
5281082	3.9832647 12.607585 -3.0712495 -8.345832 -1.8020283 -13.578198 -14.997105 6.977161 -10.5081215 8.098768 13.776796 -14.062 0.6669427 9.393306 3.1281033 -3.6821465 10.728852 3.2471104 -14.189321 9.775151 -6.5769696 -3.7874959 -6.8962293 -19.716276 -2.650762 1.792892 4.73481 20.710194 -9.926658 -12.952583 -3.9588134 -2.574448 1.5252594 10.471508 6.0781875 7.817157 4.8442216 10.312818 -2.4009156 3.5197704 -6.933933 0.056495856 6.8802524 -3.2585723 -7.2778563 3.232809 7.421292 -7.0094047 -1.5846008 0.14847097 9.445238 1.3743038 3.202393 2.4142518 -4.891367 -0.40464443 -5.6446733 -1.3550342 -4.164611 -5.2275577 3.9456313 -3.2753506 -0.44192517 10.129705 -5.871849 3.7504363 -0.012206912 0.27325207 3.0410874 -0.33217618 7.1930056 4.03868 -7.5902843 -1.1967691 -5.3376083 -6.3964605 -8.696294 14.500989 13.630523 13.778654 -3.2893336 -10.326789 -0.40087047 9.086665 2.2907345 -7.1333337 -4.2983303 1.0735503 15.769653 -5.245857 -2.6129646 -4.7027535 1.349843 4.8662806 -4.9425936 4.507637 -4.836284 -4.4821086 -10.865179 4.7094936 0.42650294 -7.975077 -11.392256 -3.9911816 -1.2701776 5.7752123 -1.7293783 -4.902694 1.0275698 8.624176 -2.4810452 -4.0186863 -13.54698 -9.158907 13.495162 -8.04887 -2.084289 11.439842 2.7227478 15.7347145 4.9435368 -2.7189047 -3.8526108 0.12371649 9.659037 -14.896036 15.321657 14.893511 -1.2826866 7.8772516 7.313222 -5.1448884 -20.793123 10.068054 13.463439 3.6380165 -0.17976087 -3.8114939 14.217728 9.215624 -5.158291 3.085273 4.799847 6.965074 17.181335 -17.021969 -11.000557 12.815953 -7.9735518 3.7959204 7.9883366 -7.8902636 -10.528438 1.4647318 -0.33402473 -0.20091587 5.365085 6.531441 13.372839 -8.578054 -10.505956 -0.078277625 -10.418304 -7.9875507 3.7425878 -7.9735093 20.341705 12.731242 -6.6260443 -1.2750938 -0.5491968 5.43384 9.161769 1.3569534 0.99538827 -2.4676013 12.062749 7.6617403 -13.84284 -3.2232637 12.053727 -3.9966602 -14.295158 -1.6938298 7.4655585 1.9035456 -10.175055 6.6051006 -4.6696105 2.714106 18.382648 2.4459069 5.3009663 -0.7620595 -5.744116 2.742428 8.956132 -0.87397593 3.1290624 2.3511198 1.5633969 -8.575714 1.5368631 4.8053274 1.6216764 0.32778692 6.5050263 -7.4610972 6.8433475 2.9762108 0.40058613 7.474674 6.518587 -1.4229696 12.722643 -1.5446168 -3.9655125 -6.346456 -0.44899672 -2.1244037 7.037911 -2.6917224 -15.08595 -3.011683 -14.172346 2.5059626 -0.28508058 1.0692062 1.9927284 1.8358712 4.18683 9.241483 0.08175211 -3.3119376 -2.556938 -1.4989228 -0.42693758 -0.37839448 -7.4992805 -4.0813565 0.6235048 -10.6049 -9.980884 -0.008631051 -2.2291353 -3.171072 4.517468 2.9383845 -10.822452 5.3140655 14.519595 11.516457 6.234477 0.09736229 -6.8955483 -2.768526 10.725375 -7.316468 -2.5805933 -14.659038 0.74823797 -9.070682 -8.694206 1.5931251 -8.269322 1.6616011 4.305026 -1.3814853 5.2550287 0.79738 -2.6506722 -3.36887 2.9225502 14.821337 12.913972 -0.05669576 -5.0019608 1.9135576 -8.114489 -3.4308238 -18.350433 0.38188505 -4.5170956 1.9476163 3.8118284 -2.930119 6.0034842 -1.5732329 6.3020816 3.0648746 5.920147 -1.5583574 11.870952 -6.56148 2.5629792 -11.000509 2.1625395 1.2161646 8.092844 8.453268	Acetophenazine dimaleate is a maleate salt obtained by combining acetophenazine with two molar equivalents of maleic acid. It has a role as a phenothiazine antipsychotic drug. It contains an acetophenazine.
92475874	1.3400674 3.3622994 -1.2407589 -3.1689732 -0.9450211 -6.0537453 -7.2094965 1.2967747 -3.433314 2.874353 6.220689 -4.3273406 -0.3305062 6.2863708 2.0546298 -1.3367469 5.7610755 1.289152 -5.4523807 5.366934 -4.0219 -0.6208937 -3.1136537 -5.2999096 -2.670597 -1.7468879 1.0594982 8.184108 -2.1596835 -3.8396358 0.5984198 -1.1622263 0.52742326 3.0174534 5.471726 1.0736299 4.2820745 1.6884007 -1.4703894 -0.4310139 -1.9935396 2.307643 3.0175388 -1.0201726 -1.7674106 -1.3996135 3.6246507 -2.9290795 1.6605926 0.7972795 5.097135 -1.7238971 1.0235718 -0.8825458 -2.524215 -0.50723875 -2.6332915 -0.26942316 -3.8236692 -0.24203663 0.6642477 0.2254549 -0.27535713 5.27722 -1.7786112 1.2504644 -1.9881701 1.0693014 0.43659854 -1.1559187 -0.41152468 2.3158858 -4.697738 -0.021662712 -1.1377782 -2.6455486 -5.232112 6.8831215 4.6160045 6.4066315 -2.2592545 -1.6059151 0.47862792 5.4341874 -0.41590783 -4.220546 0.6801928 -4.2576804 7.892015 -4.3695083 -1.6241173 -2.7073734 1.10284 1.492429 -2.8180819 2.0770442 -3.1963348 -0.36029536 -3.8252892 -0.007977031 1.4078829 -4.1774135 -3.9120977 -0.6310693 3.0210319 2.8256333 0.15133184 -4.726058 -1.8651025 3.6355262 -0.35784155 -2.0565648 -4.1967497 -3.7277126 7.645787 -6.5074596 1.4332967 5.6182814 3.5205705 4.4852386 0.86689657 -0.4808126 -0.30371022 1.4090083 5.9520826 -8.092302 7.214164 4.3657475 -1.2061895 2.1694121 2.7418778 -0.7156133 -9.101508 4.5067377 6.3856416 1.9557372 0.62396216 -2.4557767 2.9405665 5.8366494 -0.6599626 0.8876242 1.1904023 2.3506303 6.419609 -4.4263062 -4.0093417 6.0065055 -4.587155 0.94147897 3.7537894 -2.406329 -6.573459 1.7716401 -0.6286817 -2.049893 0.929272 1.2709887 5.0697427 -5.8825893 -5.645279 0.22785403 -4.4206495 -2.0110583 1.4774512 -3.0595143 9.451941 5.880756 -4.0092783 -2.8488066 -0.6052943 3.2264516 4.308067 1.6301377 0.69580007 -2.8856864 1.4584633 3.0524907 -5.3889666 -0.76558554 4.9131875 -0.4521957 -4.7347674 -1.2801728 3.1329348 -2.4606783 -5.0572157 1.6387483 -3.0242422 1.4409575 7.105358 -0.79250705 1.0178349 -2.2454207 -0.6071098 0.8504626 3.0345263 -1.3961347 2.0059628 3.616566 4.1174483 -3.0934567 0.7443305 2.0797815 0.6495342 1.4306861 2.4991539 -1.9702089 3.0779786 2.1202643 1.1712341 2.0855412 2.0156424 0.6169488 2.8105156 1.9264746 0.81381327 -2.405693 -4.2489915 -1.8285396 3.84071 -4.0332813 -4.370191 -3.8021665 -4.742142 1.111286 -0.14345126 -2.0483692 -1.0170083 0.8208618 0.2973231 3.5569587 1.6275212 -1.0852091 -0.65123373 -0.35378367 -1.6037608 -0.02442377 -2.5270987 -1.5992893 -0.9903724 -4.743352 -3.3453598 -0.060323954 -1.5383762 -0.41027477 0.37024546 1.6341223 -5.1889987 0.27742207 3.9566338 5.287302 3.002935 0.078253284 -2.5340998 0.34679118 4.445672 -4.3402886 0.065187454 -4.0937576 -2.9154055 -1.7036719 -7.1012483 -1.5129769 -6.029488 0.16579252 -0.4002477 1.283613 3.005691 3.332275 0.39950234 -4.9199347 0.72572994 4.912648 4.655385 -3.5931249 -0.100521535 2.3877542 -3.7995424 -1.5049617 -8.51064 -0.57345736 -3.6913261 4.0579166 0.18133953 -1.8746542 1.3054851 -1.0195391 2.9663017 1.311633 1.0177236 -0.6600499 5.933006 -2.1592255 0.08542838 -5.449701 0.33265567 -0.48584104 -0.1271776 3.4772248	Nigerazine B is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an alkaloid, an enamide and a tertiary carboxamide. It derives from a trans-cinnamic acid.
86103	-2.7435884 8.4567585 -2.2053986 -4.357331 4.169012 -7.0984964 -13.066762 1.6717802 -7.9317217 3.0727684 10.843573 -7.3245845 1.0738621 10.014767 1.4907905 -0.10198939 3.0755708 -0.4786531 -14.5802355 7.0910378 -12.281293 -0.6325431 2.4681158 -11.541361 -3.2571063 -0.5585547 -1.7004495 11.383185 -2.2476974 -4.8376794 -3.3616533 0.27252856 4.9986644 6.6902194 -2.3174255 6.156058 7.4065447 4.08405 -1.4579968 -1.1631782 -6.3203497 2.0069425 2.4830408 -7.841484 -5.411766 -7.548973 11.017763 -7.5115314 -0.74503416 3.217059 10.509725 5.1562943 6.624065 1.1976998 -1.8526125 0.5584171 -2.9138963 -9.204254 -8.037195 -1.456091 -1.2433554 -0.30028278 -1.341986 4.5619254 1.4154303 3.32338 1.4841043 -2.8801122 2.5643036 5.228501 -1.4857457 6.2781763 -0.3744286 4.1935425 -5.6081295 -1.8889072 -3.5061824 8.985168 9.561889 6.5245996 6.1541977 -4.120242 1.788156 -2.5245736 -0.49494994 -4.1439877 3.2262547 0.7482672 16.272917 -1.6338421 -5.8180003 -13.369287 1.7781383 1.3778706 2.2626214 2.4539359 2.7409692 -1.5705503 -7.5976195 3.5216694 0.5678464 -2.8449526 -4.8076444 -4.4390073 0.7498666 5.110055 1.716663 -4.0271287 0.63663083 7.391009 -5.2346134 -7.440366 -7.3150144 -3.9550333 3.8026416 -4.918663 0.66948885 2.0172937 0.7468373 4.404562 4.844243 -5.2090707 -9.35916 -3.573615 9.042188 -11.536396 9.35843 11.693041 1.9762571 2.9849863 9.722586 -2.828508 -12.107262 6.8464084 9.046752 7.6238184 -4.0795865 -5.9452467 2.0075243 2.551409 -3.099514 2.6837354 2.4230504 6.38276 16.246717 -16.098412 -2.9934764 5.8462286 -9.014168 4.8750668 10.597881 -8.270786 -11.464468 4.3519044 -2.4240084 0.30714595 7.0183697 5.044906 2.3365905 -8.756516 -1.3289716 -2.206558 -6.246121 -3.2365098 5.045182 -5.1084976 17.245558 4.298308 -6.2131033 -3.68591 -0.5128724 -1.5293161 10.797402 -1.9688734 7.7678466 -9.914207 10.221568 -2.9502609 -9.437136 0.07222048 11.949817 2.651789 -6.8440156 -3.60118 8.962088 2.688811 -10.795599 4.299208 -0.013308167 2.0398898 13.422469 -0.026366442 -0.81139034 -7.2624145 -4.9862375 -4.2314944 3.9277732 -0.60907805 -2.6951027 1.4622537 0.51106024 -10.021732 2.4104993 3.5286677 1.8864536 1.6906191 -4.504668 -3.599934 8.052239 3.9889455 -6.4154506 8.465864 4.136081 3.1890066 8.610903 4.7284846 -7.319487 6.4983444 -2.2673118 -4.0187864 7.5183163 -12.953118 -11.418931 -6.2081127 -13.518985 0.6783054 7.9051876 -3.238864 1.7452542 -3.016639 6.1409135 17.585836 3.6287236 -6.353739 -3.517004 2.5759032 -1.1580819 2.8441844 1.1154685 -0.2411802 1.6268177 -4.6609726 -0.79212415 4.2723303 -1.3452647 -3.7361526 8.093245 1.1674404 -9.24606 3.787615 0.73803824 10.182603 10.384782 -3.3415148 -10.241802 -0.31287444 4.6545067 -8.35282 1.2094426 -7.5928802 -2.5022252 -0.42142943 -7.1704345 2.7034676 -7.684579 -4.5098553 -2.684165 0.6276116 2.182055 4.551032 3.926362 -3.8016365 2.9403214 8.325359 21.328676 -5.6572957 3.7513652 5.2066097 1.3835738 -1.2246567 -11.943977 -11.4341 -11.863963 10.29989 7.2329197 -0.6786274 4.4524918 -6.123362 5.041174 1.6569802 4.5775685 6.2408657 11.623868 -4.840466 7.105722 -7.6020107 1.0223999 6.6064863 0.71697694 7.236101	1-(4-chlorophenoxy)-3-{[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl}benzene is an aromatic ether that is [3-(4-chlorophenoxy)phenyl]methanol in which the hydroxy group is replaced by a 2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy group. It is an aromatic ether, an organofluorine compound and a member of monochlorobenzenes.
129626656	2.6102421 4.2621074 2.7547164 -4.7127275 0.0700908 -5.5838203 -2.041339 4.408461 -2.8665445 4.9626985 4.4805894 -6.536687 -0.48927268 -0.9167587 -0.5345856 -5.162408 0.46439472 3.425499 -9.313109 1.2112064 -4.215355 -4.864212 -3.7797322 -10.040218 -3.5923884 7.579703 1.6207315 8.835908 -3.339308 -5.881706 -0.17722705 -5.0574455 -0.4146374 5.338146 8.985002 3.3623765 -3.9831865 11.310969 -1.7440188 5.1908474 -2.8615863 -5.950752 0.73339176 -0.57331216 -7.838646 1.5593908 -1.4857489 2.9118288 -1.26776 6.451945 5.8410735 1.9832646 6.2915215 4.8873897 4.8341746 -4.8678303 0.4885794 -0.57975996 -0.17369455 -2.4867887 0.040280163 -7.7134767 -0.34042415 8.728568 3.0618877 -0.8838645 1.0940661 -0.008578993 3.5607696 -5.546385 1.1910937 -0.19359662 -4.3348603 3.1743612 -1.6277546 -0.4802856 -2.960158 6.398366 0.41678444 0.78661966 -4.9584894 -3.0309045 0.0039781556 4.7909665 2.0597005 0.21859008 2.5487792 2.8648376 7.5991573 -5.5778804 1.1579368 5.4759655 5.098065 -1.4601392 -1.329239 -1.7417568 1.560046 0.4583719 2.6719928 3.5292377 4.251481 2.153241 -6.2424803 -0.8129264 -5.600006 4.704576 1.4390105 0.34084865 4.234098 6.828942 -4.2142467 4.2804117 -6.6189704 -2.4974475 2.8748944 -1.441118 -1.8069458 2.4885151 5.530266 9.065979 10.895297 2.4639046 -5.022508 -0.6781962 4.1718745 -14.416523 7.8747497 9.10479 -2.1145015 6.370826 8.766901 -5.98817 -4.523916 4.449509 8.278037 -1.0153923 5.0157003 1.6488276 12.308658 2.5254045 -5.184084 0.642723 1.694639 6.0027475 10.395909 -11.320562 -4.3914533 10.380019 -7.5462236 1.2015727 2.9775572 0.048842646 -7.7897587 0.9928904 -3.570175 3.7668588 6.157771 8.418619 13.328688 -1.7825792 -11.62064 2.4490721 -4.479588 -6.334138 6.5182095 -0.8326582 6.987973 8.455275 -4.7246985 5.804109 2.730152 6.1619587 0.6819253 0.48785377 -2.274921 -0.3599439 10.546236 5.2548347 -6.7929873 -7.880109 0.27671543 1.7995063 -5.008255 0.8294647 5.2377234 2.2616496 -1.1349953 -0.7512564 4.116062 6.1696553 3.1173172 10.099116 -2.0972707 1.3634939 -1.3555379 4.2516694 1.6516278 4.991339 4.245247 1.5456606 -5.1985497 -0.8999255 3.7308912 5.3642383 2.6967018 -6.386054 0.2605385 -1.0508001 -0.005132191 0.7034675 -2.4566119 -0.40837705 2.637431 -8.777282 0.9099982 -1.5943441 -4.486697 -3.0142512 6.3450456 -3.7595098 -2.3929176 4.284014 -4.7105293 5.4841785 -13.79127 0.13792372 -5.5304885 0.17455557 -4.137756 5.0732107 0.7467677 0.9822444 -3.1712556 -2.8929636 0.48943025 0.20545399 10.994318 -1.0292958 -5.250404 -1.7200187 -0.6033814 -3.2319877 0.21226914 -2.443976 3.536318 2.880086 1.4822319 -1.6105865 -3.4726706 5.9691825 7.2874513 0.5731019 -2.1644857 2.8829887 2.8653963 -0.9621763 6.5363398 -7.6955833 -7.625843 -4.809362 0.80886185 -6.3749666 -0.10040504 -2.3463855 3.235544 0.118992746 3.0605636 -4.157337 7.470674 -2.8778803 -5.330615 -0.9414529 3.1401565 2.2327526 3.134737 10.770637 -0.867059 -3.840613 4.4286656 -3.3792143 -4.593093 0.20125803 -2.1949093 -2.839232 7.5533805 1.0044818 -0.4916769 -2.222207 7.961064 5.20206 6.7250714 1.282328 6.5528736 0.021358212 3.577602 -6.0625925 3.8796105 -0.033308238 4.2585998 4.85082	12,13-epoxy-18-hydroxy-(9Z)-octadecenoate is an octadecanoid anion that is the conjugate base of 18-hydroxy-12,13-epoxy-(9Z)-octadecenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3 It is an omega-hydroxy fatty acid anion and an octadecanoid anion. It derives from a vernolate. It is a conjugate base of a 12,13-epoxy-18-hydroxy-(9Z)-octadecenoic acid.
474541	-3.2275496 6.7797313 -3.3516207 -4.772873 1.8130364 -17.87551 -6.042357 2.4976068 0.51453775 3.543623 11.495483 -13.273824 0.63079494 19.980682 14.457454 4.4087806 11.755543 -0.5846992 -23.366142 10.259148 -6.324925 -14.745091 0.31757262 -10.954937 2.1450632 2.3129492 2.0785737 17.034752 -2.0419455 -1.3378785 1.768992 -4.1880374 9.476109 9.997799 4.3821635 3.0738406 1.8637079 4.270739 -0.8767934 -7.072045 -7.698464 3.203685 0.38530135 -11.265685 4.824484 -6.636217 13.863174 -6.873788 4.3623486 18.704287 10.879918 -1.482427 8.100881 4.776647 0.040365532 6.9854493 -16.239532 -2.6816382 -4.9198713 -3.0980525 -4.553623 -6.172243 -4.188606 5.3964415 -0.8228535 -6.9190946 4.440124 6.04456 -3.8786607 5.4482684 6.899963 -1.0819561 -0.58968645 2.3952253 -1.6169689 -11.087436 -15.198442 21.191933 15.835741 9.654847 3.0602095 -8.664726 -1.1667464 -1.737665 2.9219863 -5.0346947 -0.12289485 -7.3390627 19.631283 -7.3700285 0.1448315 -11.872231 -2.4342327 0.6032045 2.2376719 3.9683347 4.1981497 3.24413 -9.715287 -2.1605506 5.2998405 -16.066965 -17.658518 -2.7313242 14.726577 4.2965136 -4.213274 -5.5251727 4.817772 -5.011672 -9.83342 -2.1762242 -0.93037814 -0.98601305 17.598133 -11.795786 1.0507497 -3.998632 6.2418914 13.602021 8.860414 1.6449692 -11.968569 -5.5947027 16.124573 -16.038128 10.472234 10.981377 -12.309339 6.2313437 1.958928 3.3746529 -16.92387 -0.59149915 23.110916 12.855239 -1.7429385 -6.956621 9.233504 15.310475 -6.8519435 -3.311575 -0.7402077 8.972258 20.047081 -13.062524 -4.0697145 3.0508525 -15.556033 3.5214486 15.947781 -4.163441 -27.750164 6.273238 -6.6337376 5.8921947 16.80929 2.4118168 -1.463512 -15.702881 -9.202557 1.2775837 -1.5308658 -6.608666 12.395264 -5.0273075 26.075953 8.894988 -6.29404 -12.535382 -2.7569995 5.998509 14.317328 -4.7902794 2.3819609 -1.5217624 6.8140335 4.607204 -6.6831007 10.968003 4.1388216 -3.754942 -21.003502 -7.318781 7.3635826 -5.8680153 -6.19587 0.16830167 -0.048653383 4.478127 7.410701 0.13678944 2.4070954 3.0622978 -14.297957 1.9187675 9.573665 -5.5522246 -2.4023967 -1.5454248 7.2753987 -16.015139 6.809023 8.481411 0.69476706 -3.6310787 -3.7888544 -4.524185 8.72904 5.5807195 -0.9615582 9.895979 -2.0637228 -6.276526 4.4222226 3.7012012 -0.7301273 6.292984 -0.7735041 -9.218801 6.4393992 -16.299932 -8.459968 0.42896947 -10.960131 -7.997951 6.7273197 -4.3970695 2.042355 -7.475552 12.182439 13.493825 7.010822 -0.41721398 -8.518482 -0.36797526 -4.064205 3.2070687 -2.506584 -9.757921 -0.24856754 -12.292508 -11.022008 1.1332167 6.409062 -2.3199222 1.436359 -1.9868786 -2.399693 1.2814677 4.1938715 15.890035 1.6567428 6.930061 -4.1635423 0.87912583 4.8294473 -15.765726 -1.4106374 -5.736004 -3.1454892 -9.977731 -7.6521254 4.635395 -15.444227 0.15871018 1.8122044 2.3994203 3.3810863 10.012816 6.108825 -5.895587 -1.3633844 18.15618 16.642794 -2.2694683 8.421227 8.895619 5.607712 0.55570155 -18.420954 -11.253081 -8.345897 10.746302 13.218765 -13.981294 1.6691527 -2.859006 16.484308 4.4448266 -0.8881232 -1.4884375 16.453169 -1.3287389 3.3637528 -13.272621 8.528012 -10.248753 6.6090097 7.472029	Procyanidin B8 is a proanthocyanidin that is (+)-catechin and (-)-epicatechin units joined by a bond between positions 4 and 6' respectively in an alpha-configuration. Procyanidin B8 is found in acorn and is present in fruit and leaves of blackberry (Rubus fruticosus), raspberry (Rubus idaeus) and cowberry (Vaccinium vitis idaea). It can be also found in grape seeds and in beer. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin.
50896	-4.0019803 6.9481473 -1.6950146 -3.4390957 2.6087744 -7.269315 -10.581745 -1.0856329 -2.6608164 0.8156538 9.451555 -6.1472616 0.040940605 10.380374 0.6886843 1.5297686 3.609128 -2.6465006 -14.224701 8.150618 -10.946907 -0.8283024 2.7871883 -8.148682 -5.3799863 -2.351212 -0.3687339 9.208905 0.30064502 -2.4666731 -0.74695385 0.66709393 4.758287 7.5855675 -0.75722075 4.579308 6.842756 2.7292278 -0.16574568 -1.6619545 -4.2386684 1.8885034 -1.6827619 -6.494893 -4.2425823 -7.8262196 7.907469 -6.051632 1.838549 3.1663866 7.9443913 3.70709 6.2035155 0.848796 0.5444016 2.1778662 -1.0801232 -5.753944 -6.8704123 -3.2434525 -0.7933699 -0.27798298 0.20462844 3.9366336 -0.7624872 1.9205297 3.0790832 0.24641621 3.2391684 4.05381 -2.4446645 6.465547 -1.8888918 1.7948556 -5.6556726 -1.3410269 -5.064861 6.7823153 8.932287 5.7908545 4.972359 -2.8932002 -0.10481036 -1.1675743 1.5451889 -4.0686693 0.6421201 0.64587665 12.50458 -0.2667684 -7.5409994 -10.699272 1.6692526 2.73067 1.4055507 2.6875634 4.199883 0.59305817 -5.0883875 2.4856982 2.4510496 -2.6196504 -2.5181413 -2.8559396 -0.6197162 3.7593732 0.39951926 -2.4549458 0.17794485 5.870483 -4.5688214 -6.110508 -4.224505 -2.8617365 1.5895914 -3.8411372 -0.9176272 3.128867 0.8255047 1.81335 5.8555136 -5.546437 -7.6977367 -3.357698 5.7392907 -8.370377 11.24276 6.9743567 0.585065 2.8316495 6.0821357 -2.9362972 -11.958014 7.7261796 7.655641 6.6869473 -2.2247612 -4.9968452 3.4423225 3.998545 -2.3504157 1.5013 1.2106559 5.366271 11.922732 -14.178588 -3.465315 5.120165 -8.077516 2.818363 5.9999046 -5.5710254 -9.275663 5.321973 -0.6413845 -0.89728236 5.6236796 3.6788595 2.3162758 -6.716711 -0.6016937 -1.0902306 -4.7685776 -2.5940547 1.1334268 -5.660002 14.498127 3.8705466 -5.572821 -3.5075853 -1.1471337 0.11479619 9.53137 -1.2773134 7.058464 -8.76694 7.7913847 -0.8714934 -5.403115 0.23341121 8.601032 2.0273454 -3.3564148 -2.8768206 8.70646 0.24326965 -10.017897 4.361151 1.2827365 2.2820747 12.695293 0.9763037 0.5292074 -7.399935 -2.8018515 -4.610743 3.2495239 -2.8176117 -2.3733413 1.7428876 2.78556 -4.4825788 3.5576718 3.6686695 -0.47812852 3.389986 -3.519516 -1.345923 7.4225917 4.289054 -4.5747347 4.9899282 1.7417587 4.860273 6.1030235 5.563278 -5.022817 6.598233 -3.100262 -1.2686701 6.342345 -11.222689 -9.082458 -5.015332 -8.099656 -1.1307322 5.7250605 -2.3224163 2.7143884 -2.0460954 4.9504085 15.279211 1.4846293 -4.8209834 -1.0361634 3.4197052 -1.5531477 2.995057 0.060348757 1.4436036 0.7527436 -2.1975882 -0.38082528 3.4946089 -0.15265764 -1.271073 6.023988 1.6223983 -7.776959 0.52664095 0.289984 7.936936 9.182234 -2.997997 -9.5526285 1.1794417 2.1528287 -6.8689475 2.3330956 -3.1542814 -2.9424384 0.5717 -4.277804 2.771019 -5.5592666 -2.8769312 -2.0876162 1.0746486 1.0792166 2.7322233 4.8213873 -4.4688168 3.8908882 7.461178 17.25118 -6.654586 3.825288 3.5189126 0.07752586 -1.3447287 -11.335579 -6.1415153 -10.726912 8.525711 5.772908 -0.9127756 2.1873848 -6.628463 1.8722181 -0.8793745 5.5833874 4.7711115 8.569451 -6.8881397 3.714115 -7.467292 -1.1964834 6.6238847 0.86291355 5.2812786	Methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate is the methyl ester of 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid. It is a methyl ester, an aromatic ether, an organochlorine compound, an organofluorine compound and a member of pyridines. It derives from a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid.
676168	-3.67525 5.884255 -2.2105525 -3.7467494 3.1108508 -9.417686 -7.3307815 4.3446574 -6.4692264 1.886142 5.507664 -5.9558873 3.01015 5.5271473 4.58926 -2.7663171 1.9237484 2.065498 -10.681338 6.0628715 -7.2612343 -2.2884645 0.57208204 -7.0683727 1.6209091 -0.722481 -1.2950298 6.747222 -4.1170425 -6.209443 -2.7445412 -2.6723788 4.1486115 2.0941377 -1.0402981 5.132797 3.135916 3.568885 -0.26600996 3.4337604 -2.861557 2.6946092 2.0178418 -4.3487086 -3.9734879 -3.0144253 8.579292 -2.5881898 -2.7376556 3.9841957 7.3743434 1.5751193 3.162434 3.0105753 -2.540122 -3.634661 -2.7773814 -5.649227 -6.286113 -0.527425 -2.6394837 0.90612763 1.5322088 1.0412098 -3.8232977 4.6168904 -2.076762 0.4410194 -2.2783995 2.7463746 -0.2500237 5.6747837 -3.1038594 0.6660966 -3.3567224 0.6506864 -4.4398108 4.502884 5.4693904 10.552735 1.503588 -2.5575032 1.0990642 1.0448183 -2.4113061 -1.092995 3.6008682 -2.225108 6.6884274 -1.360214 -1.9421645 -6.1324506 -2.588408 2.6676207 1.1883172 1.7892447 -0.99442244 -0.08517014 -10.772605 0.39225686 -4.1698723 -2.093949 -5.404915 -3.8860016 4.253628 -1.4927028 2.5956144 -7.1401916 1.4220877 1.868793 -2.6928146 -7.706366 -6.2224197 -1.5184877 7.5908837 -5.06721 7.17077 2.267372 1.5370328 8.081893 1.1947447 -2.6202884 -7.0657454 -0.48458403 10.980578 -7.6122775 4.967314 8.357918 1.6435106 1.6652468 10.095187 0.424566 -8.904019 2.5470726 8.3022995 2.9800355 -5.3013396 -9.0543585 1.4825642 6.8131523 -2.8517354 -0.8211211 1.0733076 6.042698 13.2060795 -7.609436 -1.3322048 1.5017142 -9.167249 2.952051 11.998155 -5.457279 -14.749018 2.4023023 -2.4590917 -0.6206281 4.5594525 -0.88078284 1.3434329 -10.24361 -1.0489992 -0.75934386 -4.822064 -5.864559 6.8800783 -6.1030064 11.185176 3.9086494 -2.6660569 -4.637668 -3.7022882 -1.9213324 6.63136 -2.0624018 5.3073225 -5.6073256 6.4911866 0.080984555 -8.718251 -4.1661997 12.984436 -1.5469594 -5.561163 -0.79268324 7.363217 1.2954869 -9.394695 3.4332855 -2.7083602 0.755006 11.672834 -2.2960932 -0.49840975 -4.4994555 -7.752399 -1.2633928 4.4852624 0.44928125 -2.162383 -3.6787038 0.97478294 -14.668348 3.430654 1.366168 0.15535589 2.1674092 2.6661346 -1.8082515 8.99735 4.894552 -0.9850108 10.394047 1.4139457 1.879388 7.112312 2.3842196 -5.390933 4.391409 -1.1748254 -3.7523313 2.8336146 -8.010782 -8.055531 -4.325501 -10.397013 2.2218156 5.7232933 -3.5536237 1.0529352 -2.341174 0.83461976 11.114751 1.6171036 -3.9503422 -3.1018648 0.11654404 -1.6260437 0.50434774 3.2688737 -1.1525213 2.6335022 -5.8516784 -4.004211 -1.2585824 -0.90660393 -3.7740304 3.2849302 -0.111879475 -5.912211 5.3998384 3.1283286 8.455375 4.2326403 -1.0356249 -8.274723 1.3751687 6.495859 -6.6011457 2.408617 -7.021749 -1.7908572 -3.8775766 -6.5462956 4.471238 -7.1494336 -1.043092 -0.86322606 2.851514 2.091584 3.7743788 2.0860877 -1.7016174 2.0190701 11.061741 13.115231 -6.310311 4.745373 7.0485234 -0.23336658 -1.8252656 -8.437603 -10.157925 -6.540651 9.512175 5.331934 -4.758124 5.9712453 -0.5009335 6.5218525 -2.863005 4.8539224 1.6094463 7.7011347 -3.8689985 2.0207298 -3.8108294 1.8628594 1.2841794 1.6865194 4.830041	L-tryptophan 2-naphthylamide is an L-tryptophan derivative that is the amide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-tryptophan derivative.
6363	-0.28224817 0.44705096 -1.2591475 -0.70574343 -1.3421657 -0.41153172 0.12788647 -0.14554971 -0.7424656 -0.07903941 0.6795079 -2.1486397 0.17319773 0.3475905 -0.41273618 -0.8026852 -0.7971319 -1.2896869 -2.1371267 1.1358985 -1.5937766 -0.9047845 -0.78399944 -0.7302494 -1.0990622 -0.112694606 -0.5707561 1.1590943 0.07166226 -1.496556 0.6392199 -0.31054476 -0.414281 1.3679017 2.2215831 0.3703434 -0.72442836 -0.24475555 -0.049130216 0.2087934 0.0463925 0.04967326 -0.53193086 -0.90008986 -1.4151453 -0.042074203 0.4960318 -0.0011355728 0.37585664 0.7502393 1.1287555 -0.07152657 -0.27874538 0.49035263 -0.009200938 0.34145933 0.91877687 -0.76307935 -0.27701813 -1.3052645 -0.42472336 -1.3065712 1.546268 2.490153 -1.1848747 0.80606085 1.1015561 1.3863708 -1.1221098 -0.06744351 -0.4102639 1.3480294 -2.033514 -1.0573877 -0.5453346 -0.22363475 -0.7293712 1.0546429 0.46853256 1.92905 -0.52011675 0.47082162 -0.22141656 1.4369664 0.49201167 -1.029843 0.2095995 -0.6164684 1.7803881 -0.75026506 -1.16825 -0.57356006 -0.40800446 0.21631244 -0.27878085 1.5126911 0.21880962 0.7340536 -0.69937336 0.29651695 0.7000356 -0.3874538 0.38435552 0.18143043 0.13344893 -0.6894973 -0.0583276 0.19588208 -0.89759064 -0.01204085 -0.32758227 -1.0992913 -1.5524566 -0.0133764595 -0.030081283 -0.23099521 0.75987685 0.6305527 0.39214644 1.1402698 -0.2668211 0.13864264 -0.6138944 0.9320679 -0.38007402 -1.0170015 1.3536464 1.2912949 0.18391253 -0.35532457 2.2262917 -0.6295469 -1.3289073 0.22521384 -0.07244017 -0.14094733 -0.63951933 0.45462996 1.8472413 -0.15087622 -0.378698 0.052566603 -0.7922839 0.020085521 1.1657815 -1.8821465 -1.0730768 0.9390936 -0.84924716 -0.060989704 0.08419483 -0.9788585 -1.8153675 1.1514544 0.03841348 -0.26811337 -0.24882817 0.79438746 0.06985221 -1.0905808 0.22920763 -0.18365088 -0.22047353 -0.7734358 -0.29264453 -0.4874773 1.4873775 0.78951824 -0.07554002 -0.022718117 -0.67341554 1.2296169 -0.028791398 0.5749725 -0.26395547 -0.9252109 1.0844364 0.9122573 -1.3481486 -1.8367177 0.56463635 0.047357053 -0.39763987 -0.018896196 0.88068974 0.71652126 -0.6363859 0.75941914 0.4671421 1.1566818 0.78916055 1.2187545 0.32640913 -1.2632778 0.6719933 -0.41861114 0.2998429 0.56217265 0.8934132 0.08836416 -0.038163915 0.18435371 0.608973 0.35059595 -0.12110962 -0.013369633 0.33081594 -0.4233057 0.21176215 -0.24021201 0.43241167 -0.5574128 -0.62623847 0.39835098 -0.23365851 0.8711471 -0.08514972 0.97153723 0.4598263 0.75262636 -0.15615852 -0.574824 -0.36316866 0.1960267 -2.0251987 0.58938915 -0.863315 -0.17852238 -0.8919258 0.9332648 0.81927776 1.8101203 -0.6471736 -0.8428333 1.0760472 0.023859434 0.33379024 -0.06964813 0.43074873 -0.49700913 -0.35486275 0.59283864 0.8294213 0.5630147 -0.17115122 -0.13063182 -0.39324564 -0.3555711 -0.6352755 -0.33820695 0.6448641 0.021851242 0.5920962 0.4566751 0.17984018 0.50825906 0.31649858 -0.51095825 0.11075799 0.5416127 -0.38579208 0.29857236 -0.99042505 0.7463021 0.7784041 0.6117958 0.8463276 0.38345227 0.68115664 -0.10386155 -0.78341436 -0.7261569 -0.057412 0.10436919 1.0376325 -1.1215353 1.085651 0.82330287 0.34245396 -1.0855805 -1.1400181 -0.30146158 -0.8534917 1.1392949 1.5562419 -0.63932496 -0.6473521 0.68736255 0.3738871 -0.074223444 1.2451144 -0.16595298 1.0656786 -1.7085129 -0.2943958 -1.8766434 -0.39207223 0.48760712 -0.5936791 0.06532733	Isopropylamine is a member of the class of alkylamines that is propane carrying an amino group at position 2. It is a member of alkylamines and a primary aliphatic amine. It is a conjugate base of an isopropylaminium.
16216152	-7.062373 6.792471 -11.814975 1.3222163 -7.725366 -6.8964114 -1.351199 -0.5207655 -1.464139 2.7030768 -2.6512485 -15.466495 -2.0489812 9.639949 -5.8826275 -1.2549539 0.7484871 2.282413 -17.746532 1.8945371 -13.834003 -10.1130905 -5.2064095 -9.055023 -9.3488865 5.366071 -0.09589785 13.823276 -6.1512136 -8.4875555 1.907732 -7.8454523 -0.26650482 12.319198 15.606585 5.47703 -8.558472 -0.6816883 -11.19514 3.162253 3.5739653 -1.4993229 -5.960942 -6.44163 -12.934701 -10.3025 1.6860522 8.500411 6.0128417 10.539282 7.115223 -1.5327768 7.276977 6.9218817 2.0249324 -2.2352736 3.1947803 -0.82577515 -3.1130743 -3.0920184 -2.5984747 -5.5078025 3.8998013 15.456915 -4.429218 0.0027375892 13.731678 14.771596 2.2785873 -4.6406035 -3.335681 8.389926 -15.189377 -6.7814174 3.976015 -8.142292 -11.612279 15.748563 10.0264635 13.117233 -2.958604 -2.5567946 2.9393997 15.82314 3.7073774 -4.24687 7.926142 -1.9237006 21.313745 -11.300429 -2.8839855 -1.1417929 1.0530673 1.1391677 -9.3891945 13.798631 0.61913407 5.444072 0.008953959 1.2814373 0.19843073 -6.4814806 -13.264318 -0.49457282 11.495477 1.9804184 -0.961938 -1.941257 -4.4082737 15.642957 -9.511665 -8.765198 -14.351254 -4.159092 10.085265 -3.2238867 3.4466696 2.5884764 9.960646 13.281145 6.707841 1.6183834 -13.972676 -2.2063992 10.455566 -19.661406 24.287687 9.680696 -0.4686494 13.990138 18.514978 -10.119379 -14.6755495 9.672907 19.55656 -0.07679008 8.3037815 5.8593435 15.558821 11.638588 -7.0473714 -6.729078 -5.2516613 12.215288 13.518713 -8.354951 -5.480504 11.011675 -11.730028 -4.9823513 -1.5854777 -2.8486598 -28.99171 6.9577837 0.7637303 -10.289669 16.281164 6.2687316 10.319916 -12.2320385 -7.822325 6.4459233 -17.719833 -8.129535 4.518217 -4.28492 15.965485 13.252029 -8.73522 -7.9480996 -3.512211 16.309288 4.572205 -1.079756 -6.4291615 -10.796911 8.037621 18.467365 -9.198342 -4.89097 -1.1945665 1.4075196 -6.797143 -5.1940618 10.597015 -6.7280393 -1.5056576 11.570793 12.23447 4.9544406 7.929414 15.504769 4.236947 -4.7201576 -1.1002557 1.50612 5.388342 4.7034383 1.9138907 3.0742567 -1.4949231 -8.233469 7.9818945 16.273594 0.90592605 3.235512 3.525527 -8.997854 1.7527221 0.48223656 7.131085 -1.2173564 3.824537 -4.303962 5.0419183 5.714192 2.8158588 -0.019784987 -3.6667569 -2.39786 3.0568748 -13.919224 -6.619251 0.43667328 -20.672411 -7.113601 -2.981858 -3.5943353 -6.670348 1.8916558 1.758723 5.388286 1.5690377 -3.9587095 5.098402 -3.8069348 10.570029 -0.9529379 1.9753107 -4.818405 -3.6454017 -6.2365723 -1.4619445 0.3733303 2.7348847 -3.280676 3.1017184 -2.1851482 -2.4546456 -2.2374935 17.53337 4.6943817 -6.1737685 9.16933 -5.498759 4.300459 10.199832 -9.035957 -3.4070203 1.1284754 -4.235634 -6.370203 -14.898049 1.3556235 -5.1216645 4.057111 3.513957 -0.35895965 10.283984 3.1956239 1.6029819 -12.549757 -5.0371637 5.4868946 8.074021 -3.0100582 5.144707 2.6111317 0.36951235 -10.877546 -21.002499 -2.6882546 -6.731539 10.143955 14.793839 -6.78621 -10.039532 1.8675898 16.73321 3.4275758 3.2067819 -5.296332 18.174654 -9.354966 -3.1452608 -15.43752 4.2220926 -4.7971315 -3.6759095 6.2866573	Emericellamide B is an emericellamide derived from N-[(2R,3R,4S,6S)-3-hydroxy-2,4,6-trimethyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
24757901	2.825703 7.7518926 0.9565011 -2.7305303 -6.612252 -12.476319 -2.5410788 -1.4301518 9.1807165 7.9089875 8.074738 -6.450753 -6.5019107 14.131195 5.0050054 -2.999945 17.64512 -6.1865363 -23.523129 7.818143 -2.9721518 -19.219055 -10.746669 -0.41293663 -12.175715 0.66563636 0.9087192 14.956384 1.2790735 -9.093913 3.1827726 -1.248302 -1.062406 10.724517 20.050179 -0.5764607 -3.6881642 10.324789 -1.9275373 -2.1131396 -9.892504 5.282151 9.288638 -5.846695 -4.414782 -2.2848926 -1.265185 3.657606 -0.74112993 14.312297 10.377141 -7.3945017 10.044678 2.0613303 9.322511 9.984385 -5.4077826 10.301532 -4.3408494 -1.5756302 8.888382 -8.429359 -3.2295697 16.739597 -7.4242225 -2.965235 6.9304647 6.7900267 1.987506 -8.604913 -4.712907 4.016217 -12.931416 1.8893619 4.8407063 -4.7097754 -11.818482 15.395869 3.3153625 7.638397 -7.438715 -4.0609107 -3.256034 10.206728 3.5980859 -5.2379036 6.3642135 -4.0883155 12.908724 -5.813243 2.2940128 0.2583148 -3.2177026 2.4739976 -3.6126685 1.1051034 6.4916153 6.309459 -3.7390287 -5.9517775 7.8419337 -10.19826 -12.723093 0.36139607 9.668364 8.229132 -3.64495 -8.120126 -1.895503 9.225956 -9.888054 6.8913093 3.4181433 -4.5652537 13.635597 -9.486074 -3.891485 0.6415251 11.076078 11.904286 6.6227756 4.2888002 -7.1377287 -3.4062057 10.302522 -22.37854 16.110228 5.130555 -8.517555 11.509668 -0.003526926 1.9988439 -14.103156 10.849163 21.26255 6.630553 6.4323063 1.3481164 16.974556 16.19027 -7.9725046 -1.902008 0.6754033 4.29272 13.846209 -10.279585 -11.214358 12.605314 -11.823392 -2.2011313 0.3266518 1.6247231 -13.944867 4.708944 4.440586 1.1375954 11.882486 9.998423 17.727444 -8.80215 -14.110802 4.663176 -6.683024 -3.7602963 -5.0083523 0.66472334 24.895609 8.948861 -14.147552 -3.151253 6.4200964 14.714353 3.0874805 0.194449 -5.738254 -2.8113816 6.0185413 11.816762 -2.192285 1.8682644 -9.730396 3.5195134 -13.221583 -0.11539368 3.737757 -3.2868254 -7.458756 -0.98819816 4.223252 0.5252229 10.470235 7.8341284 3.1807761 -0.7484977 7.0214353 3.466711 10.110558 -0.7874033 3.0749583 5.457678 2.284894 1.3040122 5.9377494 15.02325 3.819832 1.7364132 5.256627 0.051143922 4.17184 8.763159 1.6834778 -1.2633709 -7.991688 -10.638048 -0.10429293 4.6536007 0.09790406 -1.4585643 4.392955 0.5561872 2.2595193 -3.9945405 -4.0898213 6.3683934 -3.881507 -10.572698 -7.2060633 2.829364 4.4252105 6.668444 2.1971765 3.2187078 4.271566 -2.242362 -0.4422332 2.9198978 9.8318205 -1.985725 -11.990955 -12.59212 -5.241597 1.1608064 -5.9025583 0.20639427 -0.33602437 -1.3599814 -0.38148123 1.0471385 -5.6807876 -6.34512 3.2491658 2.868153 -7.820511 3.16509 5.764378 10.796531 4.095659 -10.646304 -1.8136764 2.2511868 -10.103233 -2.9037042 -2.7111359 -1.499757 -3.1001983 -5.4316564 5.973241 2.703532 9.289873 -3.74828 1.2708576 -3.0604095 -1.1261128 9.750871 11.767968 7.332888 -1.5445995 1.2336702 1.9534004 -1.5000688 -10.936488 -4.5318956 -2.0715907 2.7847724 4.5681252 -8.019743 -12.002304 -3.5203938 14.704166 6.380404 7.4922194 -4.48963 22.765896 3.936321 -1.8477931 -18.87846 1.4993277 -4.7382216 6.16152 8.089718	Forskoditerpenoside C is a diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy group at position 6, an epoxy group between positions 8 and 13, a beta-hydroxy group at position 7 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has a role as a metabolite and a muscle relaxant. It is a labdane diterpenoid, a diterpene glycoside, an acetate ester, a beta-D-glucoside, a cyclic ketone and a cyclic ether.
1550607	-1.0786548 3.1999257 -2.2823572 -5.256193 -1.5130403 -4.6611304 -5.6221194 4.7548933 -2.8030372 4.61162 7.1991773 -6.4509583 2.92852 7.156706 4.9468355 -4.3654613 3.4467833 0.63080066 -11.653472 -0.84176135 -1.9686658 -4.344232 -1.4179306 -7.5337725 -0.7553467 -1.9397972 -0.2792524 11.666539 -3.9581523 -5.0253377 -0.92733574 -0.84991527 3.3686104 1.8557161 3.53069 4.576563 1.192069 3.567731 0.6234157 -1.206448 1.7991467 1.351188 0.46359283 -7.390258 -2.2838767 -0.8392348 5.256679 -1.6570277 -0.13679846 5.0744724 7.2759485 -1.7139258 5.436373 5.728927 1.0971019 -1.4407985 -4.4208713 -5.1943364 -3.1582952 -2.577715 0.7681979 -2.4178362 -1.0980383 4.798841 -3.0730507 2.3529103 1.9821329 -1.9238698 3.7957685 2.0260012 3.3354077 1.6339697 -4.780341 2.7564669 -3.04666 -0.6993969 -6.6752267 6.597212 5.4624906 1.2965487 -1.5990363 -2.336841 0.05073364 0.72524667 0.7316301 -0.7354876 0.71929455 -2.1440604 7.3859553 -2.515423 -1.8162539 -3.5780606 3.2604744 0.9417699 1.2983985 -0.02909325 3.0828328 -0.43743747 -1.1609614 -0.8525777 -1.3512906 -3.8886054 -6.0176244 -3.1836543 0.15724692 3.367536 0.0016120523 -4.5331793 3.6568077 2.6260834 -3.9761608 -0.84242237 -6.88943 -1.4102141 2.906766 -3.854376 -0.6747507 1.6392572 3.0575933 8.579367 5.087097 0.2312673 1.7396827 -0.2386183 5.451498 -10.616583 6.412957 7.9992 -1.9421616 4.4999866 4.7446656 0.17957851 -7.8955746 3.861148 8.222636 2.3318717 -2.4323595 -0.6523898 7.4823895 7.708574 -4.2724595 -1.5537597 -1.522655 6.29803 8.815958 -12.886862 -0.79724264 1.9066861 -9.351276 0.9082051 2.7398882 -2.5393429 -12.967178 4.176058 0.72224003 -0.8240665 4.440638 5.176759 6.932676 -7.432517 -6.2925625 0.8920151 -2.8443818 -6.195818 6.19485 -1.9598242 5.8562255 7.2487726 -5.4256883 -1.4160122 2.8345761 4.9801283 2.8553176 0.2526688 -0.8792041 -3.3853464 7.5682125 3.1021035 -5.3876348 -0.91096675 3.7758062 -0.28026533 -8.072258 -1.5885139 5.109567 1.8653064 -6.173708 2.145656 -1.0648866 0.26875377 4.3136873 3.1430616 1.6728916 -1.691603 -2.3717 -1.2475458 4.8922853 0.11648902 -0.7925323 1.5908713 -0.10029614 -5.0615926 2.0168571 4.387519 -0.6185337 -0.11754648 0.31154242 -4.006991 4.0193467 1.5161636 -4.7932367 4.916105 1.3831306 -3.1407251 4.7073283 1.3593398 1.0822994 2.3265183 1.6406927 -2.4766777 1.9995862 -1.3352423 -8.158883 -1.4088142 -8.704429 3.2505345 3.323101 -0.10753028 1.208303 -1.4870908 2.34852 7.6696253 0.2243502 -4.976993 -1.2934465 0.04539898 0.3825361 -1.0462435 -2.2683165 -5.223694 0.7303381 -1.4784195 -2.529279 -2.4942508 -1.0448934 0.680543 2.9563136 0.55685973 -5.1265593 4.782928 1.4875126 3.4004717 4.1036654 -0.45132765 -3.0062344 -1.6427078 3.8356895 -4.745938 -0.8604798 -6.0845532 -1.4494085 -6.548842 -4.447452 3.1534863 -4.4347177 2.9446073 -0.69046736 2.2888439 1.9808762 2.4181535 0.2885994 -3.3385408 1.8480636 6.8103466 7.509002 0.9901607 1.539713 4.0499377 3.0436864 0.06771363 -10.23143 -0.44796175 -6.2438397 3.9902644 4.610874 -2.1365945 1.6079992 -1.2000057 9.003438 4.0522833 4.15778 2.4614203 7.331827 -0.21919373 1.523313 -4.9833264 0.9796963 1.4488405 1.5394678 3.553778	Auraptene is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a geranyl group. Ii is isolated from several edible fruits and vegetables and exhibits a variety of therapeutic properties. It has a role as a plant metabolite, an antineoplastic agent, an apoptosis inducer, a dopaminergic agent, a neuroprotective agent, an antihypertensive agent, a gamma-secretase modulator, a vulnerary, an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, a PPARalpha agonist, a gastrointestinal drug, a matrix metalloproteinase inhibitor, an antioxidant and a hepatoprotective agent. It is a member of coumarins and a monoterpenoid. It derives from an umbelliferone.
25200370	1.0231357 9.174273 4.6814275 0.018156575 0.9232854 -19.24873 1.8531516 1.8660352 11.280927 4.4345694 1.2801297 -5.726793 -8.645373 7.4363174 4.07149 -3.6500075 4.017165 -6.0894165 -21.803225 10.052795 -6.933725 -13.710947 -11.02459 -4.4356084 -10.304409 3.0924761 1.1609111 5.2615557 0.3603299 -5.5690784 0.30112058 -1.2336684 3.029742 7.7647085 16.18227 0.2664738 -3.1583817 9.179413 1.1987737 -0.14017482 -11.804657 3.0370286 -2.2594593 -0.23860013 -3.781669 2.2286303 1.177323 4.336073 -2.0693781 15.036919 8.735378 -3.2733107 9.342055 1.5067928 14.193989 -0.5843474 -3.6168258 6.1192436 -5.3922763 -2.3948014 4.8607807 -7.1295185 0.7370488 5.6019073 -3.5022066 -0.009185746 3.5665462 3.668416 -0.07030395 -7.570095 1.0425376 4.7897716 -8.42826 4.131342 0.9371666 -4.7142043 -14.758897 9.698499 -0.97074425 1.4716545 -5.8871884 -7.9011664 -4.6764083 0.5311208 2.5624425 -0.9601599 10.350326 3.5823808 6.6269484 -2.6623487 -1.240055 -0.8774238 0.1872253 0.84064704 -2.5021272 -3.1851757 10.327552 2.2263165 1.515937 -2.9421425 8.839154 0.86227936 -12.257589 -0.71533436 6.233955 2.4049187 0.6829999 1.076699 3.7066183 4.1846848 -7.5012293 4.241336 4.0492916 -1.6512227 14.198729 -6.5161805 -4.0291247 1.4577249 10.10454 6.2328963 10.641594 1.5723796 -14.152875 -2.8517573 4.908263 -17.177343 14.0344515 8.249418 -9.516468 7.881705 0.49751496 3.42685 -9.973807 12.9098015 19.591707 4.3331685 8.124684 -2.9132595 12.88608 11.3577795 -5.5516305 0.28585944 2.9694533 3.9579978 19.65468 -6.0005875 -5.8957906 15.083035 -10.764185 2.5521536 9.647289 3.958622 -10.167755 0.687089 -0.05192159 6.6405845 16.085747 9.594756 16.148746 -3.6994267 -14.522717 2.5693858 -8.406608 -0.99278957 5.1192236 -3.935283 24.423346 5.5734215 -10.404539 -0.42943987 7.993157 10.753524 7.644022 -3.2743113 -2.8494358 0.69548255 11.435941 9.697976 1.4378343 -0.38005543 -9.7148905 2.6485927 -8.979688 -1.5003026 0.6351901 -3.918565 4.5183187 -7.7051964 2.9292538 -1.4534167 5.419619 6.744292 2.1896534 5.7661543 -1.133626 6.597016 2.1318948 0.42659402 -1.0491045 1.0688366 -1.6201397 -2.046309 6.1298633 11.98179 5.840197 0.64324224 -2.2585623 1.0541601 1.9742244 9.016514 1.9697462 -2.1023052 -7.5494514 -2.7045498 -5.717223 5.9477053 -1.1587071 1.7490456 6.8099184 -5.243981 -3.3867311 -3.4943707 -0.58156896 8.492624 -3.3864841 -10.694576 -7.6074424 0.82957226 4.0669613 1.8643041 0.34343457 3.7183998 2.8672829 2.7458105 -2.4634006 -0.112189606 11.580916 -2.0816429 -9.953105 -5.1368856 -2.7420561 -2.1481986 -1.4593625 -1.9642819 9.541814 2.314704 0.7821286 -5.148011 -0.6094124 -2.1086726 2.9673762 2.5266023 -5.1514688 4.348539 6.1493163 8.522681 -0.8668075 -13.755722 -6.1175737 3.0217452 -5.9329443 -4.2503448 3.1561453 -0.57901144 2.8244054 -4.001073 5.625899 2.9727993 7.328994 -1.2564712 1.1048647 2.506401 2.6960676 -1.8043793 14.373428 13.391762 0.325728 -8.87978 5.5756083 5.9157896 3.5407066 -5.2653904 -1.2314943 -0.87518376 8.46829 -8.802021 -4.1411905 -5.40197 9.400498 2.8505025 4.259004 -3.9353933 14.127833 -1.6176479 4.235701 -10.9819145 -3.3320856 -1.7244759 7.2299795 4.583424	Alpha-maltose 6'-phosphate(2-) is dianion of maltose 6'-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of an alpha-maltose 6'-phosphate.
5491812	-1.4339167 3.4655664 -3.6139357 -6.0948696 -3.5176947 -5.288158 -6.9660087 4.6393213 0.5207219 4.38605 9.640097 -9.770262 1.5306832 15.235333 7.8065224 -4.1925015 8.412884 -1.9956584 -17.703566 0.6527612 -1.9897306 -7.978092 -3.0866137 -9.078219 -0.38191584 -3.169716 1.3320417 14.962174 -4.113779 -4.0536513 -0.17543308 -0.5770465 5.2507205 2.2370386 5.4926276 6.6733966 1.2407852 4.18474 1.3802487 -3.3761668 2.833376 1.0596666 -0.64416504 -11.564121 -0.44056496 -0.5777274 7.7429705 -2.882656 2.8583064 9.792365 7.8621016 -3.96696 5.889246 9.029432 1.7901653 0.062929854 -6.266519 -7.063472 -4.996163 -4.8369355 0.2795287 -3.0925028 -0.742121 5.8322635 -4.6230674 1.7430032 2.513223 1.1292787 2.9075012 4.244773 4.7774825 -0.11632459 -6.2021556 0.3931381 -2.9198754 -2.4326384 -8.987781 10.911709 10.155684 3.7370718 -2.4262786 -3.8571699 -0.3648241 1.0768617 1.7787857 -0.3080452 0.6066532 -3.4525456 10.140442 -3.9252079 -2.9069319 -3.7006912 3.9898179 -0.46936584 1.9142206 1.8998877 4.879602 0.958022 -2.169932 -0.9232862 0.68441904 -8.6937 -10.355507 -3.120018 2.8882382 3.5786805 1.2658936 -4.1181793 4.973543 -0.04537052 -4.886571 0.264842 -7.2582083 -3.0458548 5.761449 -7.4207077 -0.13702112 1.1545885 4.634904 12.323557 6.763158 1.982413 -0.1633664 -1.0761561 6.399152 -12.414996 8.880059 7.03084 -5.079803 6.6058383 6.092837 2.0604491 -12.797113 6.0873184 14.145366 4.5775304 -1.8491921 -0.4052441 12.483082 13.910073 -7.2911267 -3.9533162 -4.496588 8.866559 11.672051 -15.95927 -1.2260749 2.44169 -11.761644 1.2782533 3.6237667 -2.14039 -19.481081 5.0962105 -0.9897357 0.19672589 8.553959 7.85588 6.9210362 -10.196712 -9.00064 2.2393606 -3.4071298 -9.050391 9.053163 -3.217646 8.924202 9.140683 -5.529216 -1.4458332 2.8338678 8.1834545 5.904682 -1.121484 -2.6466403 -2.467508 9.3154 6.353699 -4.7403083 0.3451959 4.394211 -1.6719679 -10.752437 -3.83476 5.812785 -1.5227106 -6.9399066 4.153101 0.2741561 0.75674534 4.891824 4.566917 1.4837165 -0.07053208 -3.7629223 -0.64249617 3.4485097 -2.8879766 -1.5525 0.96120256 1.2358603 -7.072672 2.2550688 5.41347 -1.8417284 -0.2004764 0.17061144 -6.2575717 5.041298 1.8156409 -6.470283 7.2338867 0.9287044 -3.225934 4.6427627 1.7829765 1.939627 5.212369 1.0555352 -3.4052951 1.0817951 -2.5862954 -8.528509 0.85727596 -9.611112 0.5375091 6.8383174 -1.6151748 3.1375368 -4.6934986 4.363695 9.425365 0.41162437 -5.289738 -2.0420957 -0.9885957 -0.63210845 -1.5310369 -3.1964154 -5.110367 1.7069473 -4.0751266 -3.8175964 -2.923765 1.4348087 0.78456855 4.3893085 1.5351678 -4.1297927 4.715083 0.81003296 5.2074885 4.8303947 -0.43210846 -3.6791582 -4.1951413 4.1940827 -8.583758 1.446732 -8.11673 -1.5204 -9.210626 -5.987887 4.6553063 -8.042543 4.3643246 0.92003775 2.958674 1.8326484 4.221293 3.075088 -4.01888 1.1199889 11.585293 9.829795 0.0252347 3.5673199 5.956234 4.274722 -0.9904537 -14.159267 -1.5819018 -9.548057 5.109042 6.3922043 -6.6573668 2.1700604 1.5200491 12.12492 4.832453 4.08239 2.409358 10.755645 -1.3762655 1.1012645 -7.307698 1.3414031 1.4852718 2.51914 4.8358183	Emericellin is a xanthone that is xanthen-9-one bearing hydroxymethyl, 3,3-dimethylallyloxy, methyl, 3,3-dimethylallyl and hydroxy groups at positions 1, 2, 3, 5 and 8 respectively. A secondary metabolite produced by Aspergillus nidulans. It has a role as a metabolite. It is a member of xanthones, an aromatic ether and a member of phenols.
52922312	6.5918474 10.589235 4.707893 -12.263948 6.6410036 -10.608997 -5.5028696 10.650483 -8.900741 7.5597677 14.655509 -14.256815 4.167821 -1.1439819 -1.8331703 -9.482728 -1.8740895 11.013845 -21.596025 0.3145467 -9.355519 -8.577689 -0.36361796 -21.090132 -8.784482 13.711766 -0.662255 19.21925 -11.795322 -13.467308 0.65776074 -10.398416 -3.857631 10.36127 15.940024 12.014949 -7.875915 28.382452 -2.915084 12.242736 -5.7550673 -14.795308 -3.8882475 -7.4761047 -21.069265 1.7715827 -0.573871 4.250379 -1.4750333 8.363403 16.761662 4.7132635 13.288139 8.041892 12.033242 -15.110999 2.191384 -3.242278 -2.3918006 -8.214866 -2.0459669 -20.339312 3.553568 23.414608 9.555371 3.2303576 0.8391881 -4.295022 10.482733 -5.933633 -0.37638128 -0.6624532 -11.295428 11.947325 -2.9214919 3.3516438 -8.115482 11.937517 3.9593067 6.0501466 -11.64308 -2.583424 -0.13996279 12.233645 2.7246282 -0.47023183 9.039894 7.9416614 24.264013 -11.251367 2.2135122 10.985708 13.367543 -3.4701614 -2.6701932 -0.1923826 8.23252 -1.139194 12.34929 13.244348 11.304502 8.95336 -8.231302 -1.3001783 -20.589378 8.048375 3.6705317 -3.3025033 8.621313 20.646261 -11.327059 7.111903 -18.96773 -3.2267938 5.7138314 5.619768 -4.9778666 6.854654 11.661742 15.9663515 24.489801 4.3487053 -13.1778965 -0.34009406 8.913851 -35.802486 18.983084 24.793837 2.6034398 16.897785 21.525286 -13.898092 -9.559142 9.287284 15.108573 -1.9802746 9.703502 5.7361617 27.367504 2.6465123 -12.6447 2.7383122 -0.013950497 8.502542 23.814428 -29.511816 -6.203916 23.508198 -17.655499 2.3192518 7.3600655 0.79469275 -18.19535 4.0895615 -10.0615225 9.087831 10.195694 22.162498 31.025257 -3.2098656 -19.943771 7.812588 -13.046884 -14.657649 16.778524 -0.67829585 11.442475 19.962238 -11.113114 15.228206 12.848698 20.167555 -1.5436885 3.757347 -4.550741 -1.7917824 30.901264 9.557607 -20.309687 -23.41352 2.743887 4.216828 -10.229583 -2.2893362 13.91855 8.458016 -6.6246777 3.1723197 8.302015 15.214326 7.4047604 27.85848 -3.43173 -2.8032682 -0.6687648 1.3305925 3.4680278 13.1527 7.6077743 3.9818685 -15.039228 -2.5845342 6.8072696 6.6167936 6.6010637 -10.267679 1.7703776 -0.3450852 2.8008711 4.2771544 -10.015691 -2.368976 7.966024 -16.685385 -1.9657159 -0.32101497 -10.35294 -1.0581341 20.78754 -5.694864 -6.9625072 12.430315 -11.579808 8.11347 -33.78319 1.508302 -11.145282 0.10694524 -9.384372 11.743224 5.060384 7.1012683 -9.9254055 -12.025781 4.5448937 1.8774079 23.880136 -1.6603501 -11.00021 -0.30197078 -1.5468395 -3.1639469 7.2021265 -7.134249 7.2596517 5.496362 3.344744 -2.792456 -5.5272403 14.802491 9.802964 1.2787397 -0.16745895 1.6545908 3.4379199 -4.3598013 11.436436 -14.606794 -12.302842 -9.220169 6.2616315 -11.150777 -1.2972045 -10.629976 15.707343 -0.39524752 1.5337921 -11.656172 14.341155 -7.042861 -10.528773 -5.251288 6.7348113 3.9241061 5.3867874 23.267677 -6.8092217 -10.997543 13.555171 -8.119225 -6.8125796 -3.0504706 -8.910701 -3.3148532 16.34454 7.855145 5.985463 -5.888749 10.987327 8.591907 17.747456 6.5551524 12.394995 -3.492804 10.875717 -13.996306 4.8295765 3.7460954 7.9820294 11.243603	1-pentadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 33:1 in which the 1- and 2-acyl groups are specified as pentadecanoyl and oleoyl respectively. It derives from a pentadecanoic acid and an oleic acid.
86289902	0.8935566 8.338304 -0.6728207 -5.959746 2.1387544 -13.311263 -4.768847 6.388839 -1.2412283 3.8330402 3.7463346 -8.420595 -1.3963315 4.2814775 2.50297 -2.3602388 3.2369225 3.2350862 -18.813992 7.3043733 -8.436901 -9.937208 -2.4911425 -13.980382 -5.771911 3.4066305 0.43732333 12.813381 -5.3817487 -7.834231 -0.6635038 -4.6376452 0.9760052 7.8032246 10.626052 7.00608 -3.0048602 16.1666 -3.5626812 5.8714476 -6.927444 -1.4008946 0.8641535 -2.6636627 -9.001715 -3.4140885 1.3396914 2.5518339 -0.18325266 12.489252 9.90439 0.83259505 8.009344 4.23771 6.324089 -6.785794 -1.7352139 -1.0952468 -3.0112271 -2.0052278 -1.4067929 -8.937774 1.2885062 12.869361 0.14033228 1.8473911 -0.33340985 0.54720557 2.880815 -2.736343 -0.66524243 3.8119915 -8.021467 7.1358385 -2.480497 -1.3291615 -10.182333 10.6868 3.9668276 9.470189 -8.9624605 -5.1300216 1.6844827 6.8873096 1.2311051 -4.7887993 5.540664 0.97498083 14.689775 -5.8352227 -0.6689349 2.4938045 2.7168112 1.5895627 -0.24662542 -1.1107613 1.9041694 -2.3812811 -1.3611238 1.5802722 4.128663 0.55977845 -10.188949 -5.147481 0.9894071 5.078496 -0.23666328 -4.7126346 1.3162488 10.523226 -5.9363313 0.5782945 -7.0787735 -0.92635155 10.0971155 -6.584857 1.7908537 6.124346 7.934639 11.527624 10.392265 2.8018997 -13.0311575 -2.8394346 8.419665 -19.698555 13.522724 11.928377 -3.7292075 6.9289603 12.824679 -4.6565237 -12.714336 9.946172 14.499129 1.2339939 2.3164153 -2.8243184 13.9829855 8.475248 -9.122872 0.0019052513 -0.9983341 7.38093 19.606232 -15.291334 -6.249789 13.326898 -12.7418995 4.5416136 9.562869 0.19637468 -14.7047825 3.2225363 -4.4857903 4.678526 13.365668 9.972404 16.521355 -6.907814 -14.077414 2.0571458 -8.088881 -7.3953075 7.5857058 -3.606364 18.089754 11.222883 -9.213309 2.9591737 3.8276985 8.915426 4.3984656 -0.592046 -0.32886508 -2.5081167 14.969473 8.555998 -11.747947 -11.385497 5.052427 -0.5807976 -10.090807 0.53275603 8.8071785 1.5443965 -7.335903 0.49576232 4.3463593 6.612273 10.530446 10.183513 -1.772109 -0.76418436 -3.54114 2.9805713 5.059962 4.757062 3.2206519 1.1258541 -5.642041 -6.8035116 6.3342605 8.552188 3.5510879 -4.5529666 1.853981 -0.5237352 4.2150507 6.445933 -1.5089998 2.3943098 0.8718144 -8.598882 3.015908 2.5068898 -7.393896 -0.80768716 5.620742 -6.5048046 -1.8138623 0.5251545 -6.594735 4.162607 -19.580742 -1.4624766 -5.212202 1.4226925 -1.018968 4.559457 1.9900577 6.5908995 -1.540832 -3.7588449 -1.3728483 0.7810778 11.665108 0.7141907 -6.9189267 -2.1145983 -0.23603022 -5.475519 -0.5206482 -1.6759838 5.796742 -0.70356035 2.93247 -2.7953255 -6.2425656 4.4093328 8.585752 4.0034256 -1.418684 2.2282994 -2.4486833 1.1350644 7.4977527 -14.30587 -3.9192533 -3.8060274 -2.3855414 -6.70233 -3.8083985 -3.3526764 0.016346864 -2.1350794 1.6572723 -3.9999487 8.41531 -1.6192527 -1.7494912 -3.2426214 2.4622428 7.0269294 11.785368 6.901655 -1.3059253 -4.72448 4.029299 -3.5806458 -7.8153887 -7.5758786 -3.6196973 2.3774617 8.557552 -4.7847385 1.529688 -2.6004717 10.026568 1.4073331 7.5327587 -0.4369299 14.176883 -3.2709196 3.529521 -12.810436 3.8301344 -1.924529 5.9982705 8.679928	Ibho#26 is an omega-hydroxy fatty acid ascaroside that is bhos#26 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#26 and a (3R)-3,15-dihydroxypentadecanoic acid.
11401949	0.65212345 5.876639 1.2913141 0.97499055 0.98996246 -10.016457 1.8766727 1.8359101 5.5332417 2.5532582 1.1133752 -3.3685114 -3.234037 4.099072 1.6853348 -0.98782974 2.4530122 -2.2342777 -11.543904 6.003139 -3.4647818 -7.1804066 -6.3988276 -2.119554 -5.499676 1.5107816 0.28664705 3.0547886 0.0070073605 -2.6791396 0.035429195 0.602813 2.0872185 3.9350114 7.837209 0.63282967 -0.8893122 4.5667734 0.5023061 -0.9705442 -5.548236 2.615663 -1.5694993 -0.7497772 -3.4678545 0.9088696 1.2823944 1.2696772 -0.7767986 6.2167497 4.3585677 -1.2337803 4.0469055 1.4563379 7.119558 -0.6190371 -1.9445603 2.6196306 -2.9722385 -2.2040524 2.4608996 -3.8144066 1.9724942 4.837562 -2.1732123 0.36093515 1.1436237 1.6308279 0.80071485 -2.3937593 0.6853539 2.8063107 -5.1571465 2.9752295 1.4225303 -1.2506117 -6.9223385 5.0078588 -0.5819412 0.90940964 -2.1348157 -3.4939225 -2.108956 0.31463963 -0.020016566 -0.4483364 5.734058 1.3439773 3.7497206 -1.8459289 -1.1409512 -0.7089385 1.0360563 0.49973232 -1.2987095 -1.1452236 6.1570716 0.071462885 1.5519522 -1.3883818 4.645613 1.4222032 -6.690341 -0.7555871 2.8008804 0.34231332 0.98234737 0.9980932 2.326624 2.7852867 -3.8607585 1.1805127 1.2149628 -0.69854164 6.2199044 -3.424648 -1.9068964 0.4346033 4.5594425 3.0658188 4.7424717 1.0217766 -8.285319 -1.0254197 2.2845337 -7.3070674 7.159705 4.4756417 -4.449263 4.5688167 0.91852015 2.5295687 -5.371249 6.6239204 10.649594 1.0957364 4.9496093 -0.74532115 7.0443373 5.8158946 -1.7274483 0.33170506 1.1396025 2.3138998 9.889785 -3.6064994 -3.3170757 7.927145 -6.1394577 1.8031293 5.6676297 1.4268831 -6.483134 0.6122446 -0.7608223 3.8877976 8.400036 5.3835006 8.318956 -2.6926804 -6.7200727 0.97600263 -5.748239 -0.40772945 2.2131166 -2.309617 12.781295 2.4972856 -4.774662 -0.85038203 4.157722 5.5301757 4.652048 -1.6119292 -1.6478454 0.3177746 6.971963 4.28476 1.0032479 0.98255235 -4.342371 0.51893497 -4.3970823 -0.65518886 2.1455948 -0.9258377 2.8892817 -4.1329336 0.8455353 -1.5908748 3.2420099 3.4576712 1.99181 1.2667859 0.054733068 4.367966 1.6619737 0.04441674 -1.5975769 -0.008970067 -1.8974849 -1.575587 3.9613538 5.008299 3.2567272 0.88072747 -0.91894263 0.23226556 1.3318326 4.884704 1.9676962 -0.3793201 -3.4478343 -0.8794193 -2.1735 3.180909 -1.2296318 1.9146881 4.498604 -2.6252947 -2.7042246 -1.9997984 -0.3067316 4.610567 -1.6956377 -5.353367 -4.264584 0.7258834 1.5574839 0.25379092 0.6271408 2.0596476 0.4415215 2.0750186 -2.3264055 -0.44231436 5.47811 -1.1838597 -4.783156 -2.790727 -1.679154 -0.779791 -1.110596 -0.3783751 4.9183407 0.38456494 -0.54631805 -3.340785 0.14637756 -1.3055744 1.6222631 1.5006326 -2.3307848 2.1343493 2.4823954 4.384361 -0.7735441 -7.2974324 -3.1992674 1.8700976 -3.3294222 -2.1848605 0.84491724 0.08165403 1.7029694 -2.0931733 3.871653 0.29894662 2.4813542 -1.0559692 0.48909917 1.7611957 1.6985416 -2.9491315 6.857848 7.159053 -0.7553929 -5.5432787 2.126374 2.4790974 2.3348858 -2.9303627 -1.3372451 -0.39780688 3.391178 -5.266969 -1.006874 -2.5316076 4.4573946 0.68341 1.4589083 -3.9353623 6.283645 -1.0540551 1.451857 -4.9908657 -2.161381 -0.046420246 3.6010861 3.0289083	D-arabinofuranose 5-phosphate is the furanose form of D-arabinose 5-phosphate. It derives from a D-arabinofuranose. It is a conjugate base of a D-arabinofuranose 5-phosphate(2-).
192742	-0.60334545 2.2098877 0.24361908 -1.7426051 -0.9737488 -3.0992246 0.25628805 1.4303979 -0.6992244 1.3308787 0.7449466 -3.2231858 -0.581792 0.052440032 -0.38868916 -0.8545277 0.1586121 -0.5139866 -3.7604885 2.0052161 -2.5693684 -3.2629259 -1.3207492 -3.2165363 -1.4402428 0.9689535 1.2651087 1.6518575 -1.3357011 -2.2067158 -0.14345771 -1.3934882 0.12934542 2.2251904 2.1158 2.1513133 -0.8577277 2.3617141 -0.6821257 2.4966304 -1.4805471 -0.49278438 -0.008784175 -0.41824675 -2.5347078 1.1291299 -0.05946385 1.4211082 -0.68619597 2.9369175 1.2571357 0.9314224 0.67999136 1.2899382 1.4783648 0.042505227 0.6059984 0.90450317 0.22756511 -1.1947885 -0.6963601 -2.3358686 2.0661602 2.4406762 -0.9672133 0.7765266 1.6317945 -0.14287181 -0.07821796 -0.035317518 1.1739454 1.6093177 -1.6183137 0.5580993 -1.294116 -0.8668386 -1.2424399 1.6824008 0.36497825 0.82113415 -1.995754 -1.4854313 -0.18311392 0.79137516 1.1747389 -1.5604547 0.32333693 1.7103193 3.1578012 -0.06925543 -0.0027910993 -0.50371814 0.33843344 0.7344278 0.19224197 0.8891513 -0.045760855 -0.27178967 -1.3707783 0.49429426 1.3808637 0.8406987 -2.410807 -2.0874233 -0.42388967 -0.03401573 -1.7753419 2.0938606 0.14105734 1.1579974 -1.664919 -1.0848386 -1.5190802 -0.45111468 0.63787735 -1.3539004 -0.3306157 1.778671 0.91271025 2.789933 1.51373 1.4762207 -2.6307888 -0.5789807 0.052035205 -1.5162263 2.7824368 3.274337 -1.7798434 0.36273152 2.4367132 0.54044545 -2.5454934 1.4354696 3.0983448 0.38331985 -0.36863616 -0.042445406 5.592052 0.14976567 -1.9879323 0.47408757 0.3048667 2.3831184 3.8188298 -4.0268292 -1.5595133 1.8840542 -1.372169 1.4525375 0.9299493 -0.6332314 -2.862524 1.0441488 0.4048089 1.1009289 3.6523955 2.2088323 3.2018018 -0.09774562 -3.2403278 0.40316156 -0.90488905 -1.7840925 0.71176153 -0.867445 4.257906 1.0219016 -1.6315321 0.9655413 0.370817 2.8772726 1.1068394 -0.21270542 -0.9889164 -0.4965509 4.4837556 3.4286296 -2.8152616 -3.65951 0.60379016 -1.488538 -3.4208243 1.2621343 1.8776351 0.9678479 -0.46172422 -0.0019700825 1.475401 1.2766618 2.2553723 3.183757 0.4635424 -0.48168355 -0.17918634 1.2861162 1.2086129 1.1691418 0.21536899 -0.57959443 -1.5861833 0.19889084 1.3156798 2.0601053 0.4148419 -0.97096133 0.23483287 0.17085636 1.3927501 1.544162 1.2697502 0.103970125 -0.25717488 -1.0065855 0.74966073 0.10103457 -2.7533498 -0.5043959 2.6563537 -1.3400892 -1.067579 1.4728615 -1.3430218 2.4619334 -3.6938906 -0.41015053 -1.8257611 2.3761787 -1.1080847 1.2514024 0.5867858 1.1296227 -1.2283813 -0.4461497 0.4336599 -0.69374454 1.5808582 0.09918287 -1.925904 -0.71375406 -0.36734417 -0.15774693 0.044838976 -0.20297566 2.249937 -0.5345764 -0.6131273 -0.843209 -1.6828824 0.58134675 2.7061584 0.89966273 -0.5502559 1.8678378 -0.13616061 -1.1393994 1.9555993 -2.1139026 -0.7284337 0.38849592 -0.046356272 -2.41271 -0.34169936 -0.5856023 0.4974888 0.56145847 2.5760922 -0.22058764 2.175226 -1.8682532 0.0015272349 0.105040856 0.0137299 1.016958 3.275587 2.2987173 -0.78501517 -1.4243118 0.026986003 -0.52258843 -1.9139351 0.14087692 0.34189075 0.07040711 3.3073847 -1.2425174 -0.34759003 -0.10076682 2.3648198 1.2674592 2.2270248 -0.911595 2.6094823 -1.8233069 -0.53872466 -3.251089 0.0023693293 -0.41981724 2.579453 1.3896211	2,4-dihydroxybutanoic acid is a omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 2 and 4 respectively. It is an omega-hydroxy fatty acid and a hydroxybutyric acid.
11711453	-4.8328586 4.055135 0.49961105 -1.3477926 -0.96084505 -10.880369 -7.769564 -3.882113 1.1369743 3.3736281 10.854484 -10.969424 -1.682015 17.732565 9.193497 2.817578 7.949559 -0.67424726 -16.968472 10.874864 -2.2024422 -6.468207 0.75208807 -7.5363197 -2.3834078 1.573736 -1.8527098 14.510491 -1.023485 -1.0237708 5.269174 -3.525912 5.1899734 7.4618406 4.626768 3.501141 -2.5705037 4.7891455 0.15529144 -3.8708627 -2.5060797 3.4562924 -3.046025 -8.319801 6.1065493 -9.700875 7.173554 -6.5285983 5.2620683 9.867698 6.234513 -5.1725907 6.532305 3.5265608 2.1698718 3.6910748 -5.8631516 -0.7286301 -5.689579 -5.062461 -5.2679167 -4.735126 -5.3910346 7.8351626 2.012982 -8.776204 2.5727754 2.1566153 0.12382911 2.856979 2.2447248 0.85974526 -1.321268 2.0459151 -0.9411913 -5.461234 -11.769652 15.004276 8.654135 7.813814 -1.4525957 -6.0175204 -2.8209362 0.2836474 3.7173707 -2.2977698 -2.5582802 -6.106285 15.932402 -4.959912 -2.6458876 -4.2425423 2.083753 -0.92055976 3.4343908 3.3385282 2.5823145 2.7902021 -0.88565934 -2.1347854 3.888929 -10.625586 -10.701742 -3.2317562 5.3068175 5.4041486 -0.94037265 -8.085042 3.3678656 2.8322551 -5.3719425 -1.7892041 -3.7968845 -1.9989357 11.430833 -5.4458895 0.012431882 0.14117719 3.069705 5.4209514 8.317627 2.285086 -5.136508 -0.043916494 10.34718 -13.789593 10.669578 5.7584934 -10.160446 5.4973283 2.8609 1.9824383 -11.859694 4.382442 14.306491 7.1805634 2.1323717 -0.066037714 7.8476014 10.680523 -8.386717 -2.0167944 -3.0754855 3.9578965 12.476615 -9.989633 -3.7976308 3.6654387 -8.871707 5.493466 8.507249 -1.4080639 -18.012886 4.2226243 -3.4077063 6.682852 11.494317 2.1146488 6.343967 -9.225822 -11.708262 1.0615313 -3.260339 -3.6698785 10.2663 -5.3110104 15.039064 9.444975 -5.346471 -3.1127913 2.4898112 4.926163 6.5239425 -3.0936522 1.7862201 -1.9707006 5.68878 8.102563 -5.866824 1.5494716 2.0786822 0.2606554 -9.262382 -4.6204677 6.6347933 -5.9716773 -4.4772115 1.7116951 2.092224 4.0234227 1.570646 -0.23169902 3.0019689 0.6769377 -5.9374957 2.5176337 3.8647294 -4.812212 1.7078365 0.25863373 6.1475286 -5.136461 6.2707257 6.559758 3.0178432 -1.5248461 -4.1089087 -0.23038012 3.0537126 5.0522857 -2.849289 4.5180783 -1.1733236 -5.056665 2.751821 2.2890158 -0.6649679 5.845137 1.354168 -4.1901155 5.9152727 -8.475665 -4.6801047 3.415439 -7.450186 -5.971301 5.069899 -2.082676 -0.11167078 -3.7334187 6.0970984 9.546303 0.1985198 -2.6225848 -2.7967923 1.7218325 -1.2309948 1.1132652 -4.374626 -3.2756693 -1.2110894 -5.7235746 -3.4682126 -1.5893241 3.5376868 -0.16604206 2.7053716 -0.9958018 -0.51588243 0.65882325 -0.5422124 6.801553 4.85321 1.6144115 -1.007472 -1.6850321 1.9187295 -9.81667 -1.0951749 -3.0668812 -4.256794 -8.262646 -3.8203292 3.186631 -6.464409 -0.74359 -0.99614054 1.741435 1.4066602 3.846697 2.478962 -4.837646 0.6319728 9.160773 12.427879 -0.7371298 5.1712046 3.2888532 4.4200287 -1.1083244 -12.945094 -6.451765 -10.533173 6.3114414 10.298956 -8.271232 4.1208835 -0.82405335 9.775298 0.591661 0.892804 -0.38445204 12.888185 -4.0293517 3.5683026 -8.377173 0.011926889 -3.8720205 5.109104 9.253787	(+)-lyoniresinol is a lignan that is tetralin substituted by a 4-hydroxy-3,5-dimethoxy group at position 4, hydroxymethyl groups at positions 2 and 3, methoxy groups at positions 5 and 7 and a hydroxy group at position 6. Isolated from Machilus robusta and Sinocalamus affinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxybenzene, a lignan, a primary alcohol, a polyphenol and a member of tetralins.
5460991	7.0317583 6.617614 2.2199042 -6.8500037 -1.6691737 -5.2369585 -5.851044 3.7303889 -9.087408 6.8121276 10.793988 -5.353109 5.2857146 1.4920403 1.1416823 -7.0060863 4.623405 5.283809 -11.445153 2.5680337 -2.716286 -4.5090275 -1.482285 -8.076821 -5.156664 3.5699306 5.3345346 9.425037 -4.2270727 -6.8611135 -1.221758 -3.9065435 -3.099693 4.391316 11.849902 5.9386377 -0.17370981 5.922524 1.7344211 4.7387495 0.79831487 -5.7703485 0.16167197 -0.13979474 -5.369402 4.9972987 -1.3856748 0.8393177 -2.367202 -0.23020121 6.786778 5.0730696 3.7615259 5.0487065 -0.15403037 -4.17487 -2.4807746 -0.4785241 2.186074 -3.7462175 0.9535165 -5.044577 -2.3901174 7.538011 3.701914 1.0386444 2.2547138 -0.6767663 5.42989 -7.874382 5.87861 -2.2321107 -5.2638135 0.36014256 -2.4404178 0.7006564 -3.9624805 5.7419915 2.0222673 3.8563743 -3.115073 0.7047007 0.12301551 9.108036 1.3054702 -0.16950816 -3.7074127 -0.83173275 7.9506674 -3.9421277 3.6972187 4.817218 6.2379355 -1.3162068 -2.382981 0.72481227 -0.83375186 0.30110988 0.2722172 3.6157634 4.1513977 0.40447247 -4.8310733 -0.8582542 -6.3094735 6.290345 -0.75257164 0.44575274 3.9981742 4.36146 -3.3767593 1.4674165 -9.044776 -4.6001134 -0.6809292 0.15845856 -4.8771086 5.885058 4.890127 8.261643 11.606794 -1.8997204 3.638954 1.383593 6.1998453 -14.759131 7.2866898 8.584588 -1.2852206 6.4838343 7.9339724 -5.3478813 -4.123128 3.2774448 6.2856464 -4.433557 3.0359733 0.21635962 10.997054 3.2954543 -2.4969082 0.740754 2.8654025 4.1079845 7.615495 -12.643929 -4.2179394 7.355068 -5.552255 -2.5969987 -1.896064 -1.4001498 -7.25343 2.6493258 0.81679565 -2.1464767 -0.4132607 7.2412906 11.704833 -0.5453945 -9.877747 6.7767844 -0.46539834 -4.608424 8.638083 -0.3388812 1.9811076 10.869953 -2.8840377 4.3543 -0.13186678 8.569353 -1.4478471 4.087392 -2.5881834 2.79602 10.410728 2.4599226 -4.762053 -4.732934 4.000663 2.085536 -6.0163484 -1.3780105 4.1817727 2.7093155 -5.4892488 -0.14080761 0.95705104 5.5312 2.8572984 10.79464 0.97009116 -2.496622 2.8664668 4.883259 6.2766924 2.7094774 5.93283 2.5194936 0.622738 1.9500893 1.0376488 0.29109016 0.55477715 -5.3241787 2.0175562 -4.358294 3.549749 -2.123519 -2.691016 2.8001108 6.7915087 -6.50183 4.9364977 -4.7191253 -0.4346129 -5.9512415 5.2394934 -2.197093 -1.9368631 8.288159 -5.484294 2.7444396 -12.342136 3.4933798 -5.1961923 -1.1952866 -3.3224099 4.4039993 2.5083742 2.4812698 0.10672387 -3.4529092 2.2802093 -1.5014322 4.6573935 -4.494324 -3.9265745 -6.894096 -3.4668982 -2.0792224 0.8384645 -4.167922 -0.6952756 6.073547 -1.4408655 1.2771716 -3.416749 7.74425 6.1832337 1.4640023 0.23091145 0.8284574 1.8680432 -4.540526 7.8552976 -1.3696826 -7.782469 -6.4262805 3.9944842 -6.2957687 -2.7885427 -3.4147673 1.1507287 3.0768974 6.726925 -2.9530456 7.364853 -1.1795352 -4.9708843 -3.0190716 2.6158202 2.8768759 -1.8012928 9.247787 0.045146603 2.954108 4.9649434 -4.2971063 -7.5787926 5.397112 -4.8349805 0.8095825 6.263447 5.2439437 2.0794778 -1.2050166 6.2174606 6.806586 6.9174833 3.4030666 2.015158 0.44127175 1.4237227 -1.0591937 0.9523133 2.9803126 4.331909 3.104907	Trans-parinarate is a straight-chain, unsaturated fatty acid anion that is the conjugate base of trans-parinaric acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a trans-parinaric acid.
5408233	-1.2217786 4.6056924 -3.2435107 -0.9692743 -3.4813948 -6.254587 -7.8289003 -1.0826074 0.44024026 3.554331 7.4834924 -7.964866 0.8324708 15.686172 5.932703 0.11498025 7.6902466 0.7322961 -10.383955 7.7721176 -3.4001138 -4.260049 -3.4042435 -3.5824227 -2.571437 -0.648303 -2.2408175 12.665026 -2.6380298 -3.096774 1.8120613 -2.2696764 3.091639 6.1814995 3.526961 3.3113537 0.6793665 2.0636618 -0.73991257 -1.7268403 -0.8385192 2.8517094 4.001569 -5.467877 2.0560825 -6.018886 5.7067285 -6.455783 1.1974354 3.123304 5.787055 -4.513268 3.3878813 2.5551634 -2.461495 3.7533505 -3.0577056 -1.6756854 -4.563097 -3.2211087 -0.20780906 -2.6726296 -5.645061 6.070673 -0.2640604 -3.3918085 -0.0672423 3.0741525 -0.90785307 2.5912583 0.31663695 0.61255205 -1.3201114 -0.10625403 1.2863408 -3.0093703 -5.4222894 11.567611 7.2643642 8.927289 -1.1718992 -3.933622 -0.5820535 4.048531 1.6150016 -3.333448 -0.53449345 -6.384965 12.206159 -5.1528153 -1.4506952 -3.461441 0.28690496 0.036443025 0.24116895 6.139388 -0.43163913 1.4741213 -3.815207 -1.2382263 -1.4409686 -8.847401 -7.7823277 -1.4571742 4.8026 3.660081 0.3588164 -8.4215 -1.4383411 3.6646316 -4.265232 -1.8129812 -2.9926186 -2.7326186 8.935895 -2.5310652 0.8641708 -0.2575372 3.9735465 4.434049 2.2668428 0.4067732 -3.4081185 0.6154905 8.218504 -8.68557 7.6283636 3.8257408 -3.7034976 4.445714 3.68686 1.351495 -9.03389 1.4493512 9.444928 4.4012275 1.4332709 1.1250923 3.6787922 8.396461 -4.1755075 -0.43188998 -1.5926514 3.0381558 5.8944235 -4.569982 -4.8879967 1.6377733 -3.7171035 2.0181386 4.2058845 -3.5961723 -12.137497 2.7550914 -1.4956175 1.2472304 4.7622175 1.5313429 2.148406 -5.68292 -4.05524 2.052474 -5.273607 -2.2312877 2.7310414 -5.1814656 9.412322 5.2689033 -4.698497 -4.2572203 0.38070408 2.6098986 3.991418 -1.7225982 1.5277619 -1.8241162 0.76470107 3.9882693 -4.492544 2.97669 3.5502815 0.6940368 -6.6801977 -3.5806983 4.8718476 -4.0176983 -6.808254 5.0302386 -0.8683328 2.7924752 4.3903728 -0.6947574 2.9502962 -1.9246572 -2.7625198 0.4533049 4.3631244 -3.9815102 1.3032494 0.9749025 5.2864556 -5.7798285 3.2219613 2.9340596 2.978024 4.217493 1.7019868 -2.8673804 3.7478113 4.0094776 -0.95891076 4.7752857 -0.0069978684 -0.6615483 3.8667712 0.91003406 -0.61965996 2.1201963 -2.0515752 -0.40736508 6.6370845 -9.032283 -3.0131884 -1.0532305 -4.783175 -4.5948825 4.689277 -2.7002926 1.2363178 -2.903735 2.7082803 6.511065 3.4360032 -4.2884417 1.0900961 1.9752117 -1.7904786 0.047594164 -1.3292953 -3.9614246 -3.1846523 -5.811306 -5.344996 0.1452627 -2.1326978 -2.5224893 3.399247 0.8474551 -3.3225377 -1.8814125 1.1996281 4.8217983 4.410077 -0.5634946 -2.3753748 0.007457301 2.7306554 -4.5456076 1.9505479 -3.6668382 -4.389692 -3.3522356 -6.098583 3.1514282 -6.4186983 -1.892304 -0.22392288 1.106 1.3427163 3.874687 2.8416822 -3.2303379 -1.8164073 10.599194 8.321062 -4.91071 3.1528134 5.303782 0.1359658 -4.2363944 -12.122241 -4.6172085 -8.0881195 5.852748 5.0699186 -5.5330076 0.18334723 1.8226032 5.348984 0.14235836 0.88784426 1.049707 10.64629 -1.6226813 0.31653142 -6.1502876 1.8807425 -2.3031392 1.3129945 6.6876984	Salutaridine is a morphinane alkaloid from the opium poppy, in which the 5,6,8,14-tetradehydromorphinan-7-one skeleton is substituted at position 4 by a hydroxyl group, positions 3 and 6 by methoxy groups and position N17 by a methyl group. An intermediate in the biosynthesis of narcotic analgesics such as morphine and codeine. It has a role as a metabolite and an anti-HBV agent. It is a conjugate base of a salutaridinium(1+). It derives from a hydride of a morphinan.
5460791	0.07385552 1.6506975 0.78799784 -2.4349093 -1.2044029 -3.4387157 -0.26973647 1.2046357 -0.6718232 0.7342275 1.7990223 -2.6316738 -0.76725745 -0.9218222 -1.7911048 -1.2592605 -1.4533035 -0.62177527 -3.358108 1.5344528 -2.920982 -2.7720459 -2.0547671 -1.9979119 -0.5950196 1.0914035 0.48868787 0.06274027 -0.556954 -2.4387488 -0.047311172 -2.2557545 0.26251328 1.1012614 2.0454648 0.96245486 -1.0899342 1.9783555 0.43212432 2.781877 -1.3039539 -0.741894 -0.3145676 -0.3341793 -1.7388657 0.99365854 -0.4624447 1.1918283 -1.6800963 1.906635 2.2787423 0.25847405 0.47183824 0.97989583 1.2010999 0.06251219 1.177913 -0.113828495 -0.9901444 -0.8587038 -0.3701708 -1.1934096 1.9749866 1.7089372 -1.626458 1.4855518 1.6342677 0.82093126 -0.38250166 0.29073703 0.5711939 1.8823069 -1.9067276 -0.99384886 -2.1602921 -0.50394505 -1.0450311 0.39845988 -0.5226291 1.5958352 -2.174867 -1.9326075 -0.7014042 0.7031926 1.5250356 -0.8670463 0.5573491 2.4694448 1.0509484 0.6304444 -0.6329355 0.030141205 -1.2789382 0.79253817 -0.8688375 1.1779467 0.59930676 0.021199599 -1.3647801 0.1512297 1.8393571 0.24519168 -1.2955978 -1.3383952 -1.0127832 -1.1958203 0.06837095 0.44031864 -0.075327575 -0.032342814 -0.7916017 -1.1590699 -1.2516812 -0.2421569 1.9665003 -0.75683594 0.99558383 0.35687667 1.6089723 1.3425328 1.3015403 -0.3447397 -2.8849642 -0.5737989 0.103836626 -1.241759 2.1985545 2.8890996 -0.09819496 -0.42117658 2.355866 0.4426867 -1.5239191 1.465934 2.5952437 0.6481884 0.07151851 -0.18752697 4.254782 -0.28835335 -0.6449771 0.123859964 0.81773233 2.0898805 3.9341505 -2.576481 -0.8450795 2.655712 -0.9060782 0.8497802 1.0490083 0.48425633 -2.45113 -0.24743897 0.12531209 0.9630224 2.9485412 1.48133 1.6773864 -0.43058497 -2.1830478 0.20911402 -0.58067214 -2.02613 0.7607681 -2.7810497 3.6384108 0.7443935 -1.1427842 1.161381 0.09167564 1.4835036 0.88584757 -0.51100194 -0.14897154 -0.5033375 3.7915776 2.200245 -1.2572916 -3.3018444 1.4170234 -0.6189525 -2.3344078 0.23433073 1.3230052 0.092226714 -0.4197169 -0.026369162 1.42757 1.1114866 2.5888522 2.7072594 0.5931728 -0.72404325 -1.7828597 1.1701176 0.71112615 1.0042922 0.22276527 -1.2027609 -2.0018816 -0.7277013 1.1185421 1.5519099 0.59594905 -0.54491335 0.92537063 0.16652781 1.1488805 1.4086913 0.066881 0.008714959 -0.61989725 0.30723703 0.5745659 0.74842525 -1.762409 -0.05660921 1.4965163 0.067415476 -0.38248497 0.6411467 -1.1884066 1.9233834 -3.4858391 -0.59782076 -1.1174597 0.069049 -2.0579433 1.091621 0.041449934 2.1231492 -1.5006638 -0.96514916 0.83178437 -0.1409648 1.8080984 -0.38048214 -0.5168252 -0.46586412 1.3278406 -0.4745454 -0.19487174 -0.510299 1.4498657 -0.97718334 -0.7807148 0.43117863 -0.8133964 0.65322983 2.0224466 1.4247082 -0.7700109 1.0378504 -0.31975293 -0.15843835 1.8276231 -2.972205 0.71128684 0.15276544 -0.113580026 -1.9067713 0.90768707 0.12897912 0.9112267 0.37215438 1.4549863 0.8998905 2.258841 -1.1529893 -1.0411756 0.82228994 1.4075869 1.5318005 2.7191863 0.7803371 0.85750663 -0.8626581 -0.87144387 -0.6992833 -1.4399137 -0.9516474 -1.0170543 -0.32692927 2.7625296 -1.4072567 0.49614206 0.43567604 1.6599878 -0.25647745 3.9635587 -0.39775524 2.2486415 -1.6441852 -0.29611516 -2.7873776 -0.67493975 0.23817357 2.1988854 1.1239913	L-serinate is a serinate that is the conjugate base of L-serine, obtained by deprotonation of the carboxy group. It is a serinate and a L-alpha-amino acid anion. It is a conjugate base of a L-serine. It is an enantiomer of a D-serinate.
21594125	8.062878 4.92894 -1.1388009 -3.7442505 -7.884494 -3.8344498 -5.413592 -1.9745798 4.0068574 10.77643 13.503308 -9.728989 -3.0894616 14.008858 5.1778502 -0.69596326 19.059679 -3.7729287 -11.435883 5.963448 -3.7536476 -16.314228 -10.070565 1.6341635 -11.37083 2.139231 -0.7719562 21.006918 -1.0650681 -10.7695055 3.6671073 2.8583503 -3.7030616 8.438649 14.044671 -0.19434145 -1.5896225 7.042077 -5.2307944 0.09932322 -8.596453 8.2896595 21.32831 -6.4385257 -3.7677884 -2.0120752 1.5231398 -1.0983485 -3.0528007 5.0867157 8.80868 -9.014313 5.1253104 1.6432906 2.1327245 13.688012 -0.81151545 11.14225 -2.1407926 -1.5652924 10.858862 -10.53111 -3.8707967 19.03484 -7.338533 -4.0914745 4.9055448 3.4280436 4.34823 -4.380411 -8.767438 0.35795426 -11.986492 -2.7515626 6.4851136 -5.6335073 0.032954752 15.042105 5.4348955 7.6881194 -4.752219 -2.17799 -2.0333672 11.4534 4.0868297 -7.902154 2.376821 -7.4560666 15.044959 -3.8987489 6.3091807 -2.5252147 -6.263419 4.4707375 -0.7612355 8.019625 0.1899409 5.2011423 -8.89057 -5.263695 1.8343956 -15.151002 -7.287459 2.8373823 5.5712385 8.815297 -10.035617 -15.221559 -5.942439 13.480878 -10.534547 7.5384245 2.7705367 -2.3329883 9.7790165 -6.8423033 0.3247637 -2.2357461 6.648767 12.521301 2.8719962 6.1752043 -3.3410301 -3.2481134 12.6186285 -15.44838 13.411715 3.5288153 -3.2947092 10.869459 1.3790908 2.0347288 -14.344366 3.5010853 10.905843 7.178468 4.2177687 4.5504966 15.391468 10.629494 -8.878588 -0.2849893 0.7061592 5.648994 2.647141 -12.566925 -10.410839 7.2226486 -4.357146 -1.2917694 -8.843994 -3.1345303 -9.32821 4.442037 9.346074 -1.9789132 4.978927 7.108831 12.076563 -6.065126 -6.58153 3.4048917 -7.3709345 -4.994311 -17.621233 0.55414224 14.340105 4.7213907 -10.111478 -4.6493344 4.10281 9.723326 -0.30149895 2.7024338 -4.6658564 -4.9579906 -1.7189317 10.598762 -4.020886 1.8546965 -5.726823 5.5655503 -11.569727 0.03383945 7.251027 1.2430989 -10.603009 4.3907757 2.411075 2.008378 11.539612 6.8720737 6.553559 -9.815865 7.844261 -0.253213 11.941953 -2.5358717 2.917096 4.63923 2.1385572 4.205531 6.3386154 12.872219 3.7789333 6.592307 10.35195 -0.26148212 4.735491 8.345473 0.3430696 -1.8246195 -9.339275 -10.619155 5.709064 1.7081894 -0.4648694 -4.7681317 3.018011 6.6808815 8.742503 -5.198184 -9.36761 -0.8826139 0.46943504 -11.601141 -3.4113705 4.9642134 2.5163229 10.879628 -1.1180811 2.8888624 4.534345 -6.72617 2.968418 5.710003 4.662912 -0.6003488 -5.8944917 -14.897231 -6.6271152 2.4205341 -7.674154 3.5209913 -10.235083 -4.3782344 -1.1356999 9.68174 -7.1680574 -7.755058 1.6891297 2.3750732 -3.203535 0.1465699 -0.36781174 12.269117 5.6737027 -4.697079 4.6388526 -1.431379 -10.3426 2.4843102 -8.113159 -0.8041181 -6.192355 -7.041844 2.8328881 -0.7131864 7.5738835 -5.077497 1.1381906 -2.9056005 -4.440053 16.574562 9.091468 -2.7976036 -5.267062 3.393507 -3.830634 -8.334796 -16.233255 -4.1921296 -0.020582624 1.2061086 -1.6224424 -7.2441688 -14.515707 0.50949454 12.935525 5.9227843 9.715154 -2.5740752 18.195557 5.0325165 -6.705512 -18.464973 0.84826726 -4.567522 3.4531698 9.496873	3beta-acetoxyolean-18-en-28-oic acid is a pentacyclic triterpenoid that is olean-18-ene substituted by an acetyloxy group at position 3 and a carboxy group at position 28. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid and an acetate ester. It derives from a hydride of an oleanane.
6992088	0.41621786 0.53840864 2.480297 -3.24593 0.06406689 -3.7005444 -0.62926745 2.3519516 -1.3763219 1.9764072 3.8385158 -3.2271266 -0.28689423 -2.1096728 -1.8413858 -2.1657622 -3.816774 0.9698148 -1.2817817 -0.29301748 -4.860278 -2.6958284 -3.7264473 -3.808392 -0.087065965 2.9546592 1.111245 0.99990654 -0.92297655 -2.0115964 -0.5409125 -4.4526978 -0.55046755 1.5932417 2.4273272 1.048523 -0.7777196 2.6459796 0.91572934 3.2567804 -1.6630889 -5.4040737 -0.75787055 -0.10245099 -2.524529 1.6651856 0.51999784 1.3664513 -2.1348014 2.803677 4.6199183 -0.34918773 2.594846 1.8109441 1.8540576 -1.7959396 1.9167131 -0.85145736 -1.4270142 0.4233933 0.36960045 -1.4722766 1.1440856 1.8025136 -0.613051 1.6458958 0.5119336 -1.0681422 1.4557203 -0.58498716 0.22960548 1.4484446 -1.668534 -0.47370142 -2.4274845 0.248041 -1.8991789 0.23563346 -0.62449145 2.718121 -2.4586263 -2.3186538 -0.03752751 1.4331095 1.0012376 -2.0431333 2.4374354 3.2237513 0.45387223 2.5756128 0.22539075 1.9058964 -0.44549942 -0.35859126 -3.0871978 0.5370172 0.09960011 0.092192546 -0.88555497 -0.15309197 1.1768112 1.6246526 -1.982813 -1.8431438 -1.3511513 -0.43479133 0.7340194 -1.3992727 0.6138271 1.5012323 -1.674834 -1.5956967 -1.6925119 1.3669227 3.1081443 -0.49920815 1.0051272 -0.6568975 3.0791628 1.2650126 4.083714 -0.22219574 -3.5323145 -1.1913882 -0.07865603 -3.5210087 3.1978755 4.044038 0.46505904 -0.2828253 3.519956 -0.23236945 -1.6388081 0.8783944 0.96608067 0.4383274 1.5203657 -0.54766893 5.114647 -1.191218 -1.0333757 -0.22663274 2.3327289 4.106743 3.4974344 -2.5291088 1.2525246 3.0436847 -1.4188643 1.1226879 0.3566496 2.143983 -3.726289 -1.4169897 0.99829054 0.5654389 3.5040507 1.7828354 2.4400673 0.9340691 -3.1160398 1.524115 -0.67106175 -3.1490278 1.5984132 -3.6614838 2.0655134 1.2701306 -3.520211 3.388168 0.92103285 2.8873436 -0.44009906 -1.4886261 0.903184 -1.6109322 4.114464 1.4999486 -1.8262324 -5.8665547 3.2048519 1.2324356 -1.4800516 0.29263914 1.1569091 -0.5219121 -1.6893525 0.49036255 2.378149 3.0778508 2.8709602 5.943692 -1.4942759 -0.75881493 -4.3325806 1.3317243 -0.8894209 1.8775879 1.8681257 0.6101786 -3.9821396 0.30507025 1.1079047 1.9536934 -0.24203694 -1.2235633 1.3638763 0.6676618 1.004086 2.2656884 -1.5188528 -0.55595696 -0.34765604 -1.4148797 -0.022923723 -0.3036314 -2.7347631 -0.6871576 2.1160538 -0.30426925 0.37603173 2.364188 -1.0995075 1.0997732 -4.4940896 -0.890149 -1.4247792 -0.68372715 -3.1182637 2.914321 -1.466777 2.1689034 -2.1819305 -0.8408581 2.6771967 -1.0051244 3.2865784 -0.36344004 0.5003227 2.1003118 2.292154 0.53559524 -0.53358394 -1.3483708 1.3900937 -1.7019717 -1.8899602 1.689606 -3.274641 2.4919186 2.560318 0.93204737 0.2330089 2.3749585 -0.18117392 -0.39444906 1.7433563 -5.307275 1.7140594 -0.32119995 1.3306217 -1.0116086 1.2949884 -0.9701403 1.6872457 1.1907246 1.415525 0.07490966 4.626141 -0.071685195 -1.8112576 0.8762873 1.6570197 1.7156172 3.5203748 -0.3904768 1.368443 -0.47821593 -1.6916504 -1.4816722 -0.8508212 -1.1060069 -3.329524 -1.2200532 3.9614294 -0.22825025 -0.73190594 0.45821607 2.2398438 0.51956475 5.003717 1.355617 1.6231682 -2.2604156 -0.08375794 -3.320781 -0.52503824 -0.45029157 3.027062 1.0259745	L-ornithinium(1+) is a polar amino acid zwitterion of L-ornithine. It is an ornithinium(1+) and a polar amino acid zwitterion. It is a conjugate base of a L-ornithinium(2+). It is a conjugate acid of a L-ornithine.
72551541	8.704357 25.573147 5.505818 -10.425171 5.6739736 -27.645298 -7.5907784 15.174016 -1.947073 18.336777 24.945034 -17.538519 3.5319717 10.218754 7.821644 -10.273099 11.414063 4.6171427 -40.846138 16.032015 -18.885782 -17.358034 -17.577433 -22.736155 -20.47678 11.011816 5.844671 26.481031 -10.542216 -17.624722 0.46024817 -3.3703723 0.736164 18.541378 29.961329 12.951661 3.7885785 24.929026 0.42224964 6.382229 -9.755997 -6.3816233 -7.2039876 -9.047185 -24.222296 2.2735307 6.603611 1.3837544 -4.411642 12.555123 26.01692 3.7139704 16.87894 14.788147 19.509558 -9.9278145 0.2795706 0.69726735 -7.3242826 -16.479198 4.3578677 -17.960505 9.961815 25.497078 -2.0195847 0.027800329 6.68194 1.8518462 9.185027 -4.4097977 3.8784637 5.2454534 -23.482239 10.63198 -1.273952 5.8585453 -20.213755 15.945616 9.238394 7.9657593 -11.274743 -7.5651994 1.4086992 17.401758 3.4519475 -2.776119 10.151018 4.9332485 24.097446 -17.495842 -2.280772 0.6815865 14.485593 1.1347773 -7.996752 -2.398868 13.405339 -1.8673668 7.4965277 7.049211 13.558034 9.982739 -15.576211 -1.8172781 -6.3597665 2.7196171 1.853795 0.62205744 11.1626625 26.794498 -20.963951 -2.4444165 -20.512415 -7.367872 13.078194 -1.5068204 -9.856981 8.372637 18.150671 20.482243 27.635223 -1.0633603 -21.15948 0.63571775 18.824749 -36.239296 34.970486 24.840359 -8.330164 28.621456 19.798584 -6.0485625 -20.933159 21.101553 32.514046 -3.4388907 11.366728 0.15504521 34.498463 19.888409 -3.398481 -4.8695974 7.3744197 19.250158 32.787262 -33.928505 -10.353706 33.508785 -30.062157 2.0770075 14.853349 -1.6427795 -30.249329 6.2849364 -9.812546 6.9220257 18.339582 26.725473 34.33366 -14.83649 -21.229607 5.8625193 -23.021547 -13.087896 16.42779 -9.120329 30.618967 20.177979 -17.57632 1.7284056 6.7763023 17.25419 11.365664 -3.378699 1.0208623 -4.629439 32.514324 10.418848 -7.524322 -7.096013 1.3571097 -0.4234881 -9.564639 -2.3066425 20.773638 3.4984243 -4.7422943 -6.0582275 5.571631 3.3222709 15.958356 18.955046 4.1981926 -6.211725 -1.7194421 12.694592 7.802407 -1.2313954 2.4871864 0.8353056 -7.424046 -8.458382 13.957612 14.928785 5.2665796 -1.6898471 3.0299103 -8.1427 13.819133 9.838077 0.73913777 7.1661696 6.9998136 -4.1130238 4.2724586 8.971014 -4.506319 3.1797698 16.570698 -4.851875 -6.5462794 -0.83333766 -12.852174 10.911969 -28.248144 -5.457461 -12.297989 -0.33763885 -1.6149522 2.7129903 3.1991034 13.723009 -7.3828726 -9.16574 0.6442132 1.7587951 24.700552 -6.5679383 -9.798186 -9.861643 3.1303756 -1.5465364 0.23197427 -7.152267 10.93319 2.8852735 -0.4023792 -8.956872 -6.8859444 9.340703 20.23649 8.77596 4.4115334 2.616318 0.8945806 3.6197667 11.809605 -22.856379 -12.378136 -7.360747 -0.33969522 -12.519504 -8.627214 -5.597334 7.790452 -2.5113573 14.590094 -0.3209403 15.10492 -8.263437 -4.450109 3.184813 11.914962 -0.9361588 18.546986 16.374714 -4.1331925 -11.028593 6.9519277 -1.8364611 -3.915801 -0.8311071 -10.862334 2.52878 17.074678 -3.040103 1.0467663 -9.965935 13.989863 1.6521989 16.284246 -3.0573993 17.495163 -6.158009 5.925393 -16.883934 0.21927273 9.29319 6.6825843 8.137686	(2E,11Z,14Z,17Z)-icosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z,17Z)-icosatetraenoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-).
16746309	-1.4807158 6.6421585 -2.9412618 -4.81435 0.010121465 -5.0581293 -11.314424 4.860905 -9.084446 5.958668 11.405281 -15.010879 0.046779662 16.625362 6.304391 -3.4201856 6.758888 1.6294892 -15.983232 6.820079 -7.123328 -3.0900824 -2.1373222 -11.584564 -0.74200815 1.988138 -1.5858973 15.375962 -3.7590268 -8.546501 3.025024 -1.6332829 1.2287242 8.48549 5.63955 5.2352047 -0.36430648 8.092198 -1.6454693 -1.3854197 -4.023135 -1.350363 3.312351 -8.398022 -1.1951903 -3.156978 9.227023 -8.102511 1.6532853 6.039353 9.7907 -1.9961216 5.3020573 3.8320203 -2.1008039 -0.117335685 -2.7976122 -6.6919103 -6.6041684 -3.037784 -3.723251 -5.1903167 -2.312581 10.481016 0.89682555 1.3753369 0.016653463 -1.3684001 1.829567 2.3543942 0.48419333 -1.7128954 -2.8838732 2.9313014 -3.2160025 -2.0189552 -3.846788 16.82208 11.835795 10.59849 -4.545455 -6.390767 1.1083666 3.5224514 4.329649 -3.8894331 2.0081706 -2.5071948 17.666342 -5.289617 -1.3642583 -4.26795 -0.062231854 -1.4157003 1.0870922 5.7937727 -1.7774271 -0.09788304 -1.4730673 2.1949065 -1.9698435 -8.99279 -9.5679 -3.5433612 1.3038205 6.9611883 0.5660979 -7.4847007 1.8786843 4.4222026 -8.334131 -1.7703873 -9.1977005 -3.0529318 11.048659 -4.7163744 1.6800576 2.9845972 3.761958 10.62205 7.0682664 1.447582 -6.7969465 -0.090080485 9.378545 -15.437945 10.470569 11.410926 -1.9252821 6.087586 11.058292 -0.3024541 -16.72131 7.8540864 12.916726 4.4742336 -0.5317663 -2.8940914 6.7098994 7.178125 -7.9535904 -0.71163464 -1.0099208 5.9685154 12.760728 -10.182702 -2.5674343 5.239197 -8.886887 3.1403499 8.034116 -5.634432 -17.185411 4.908635 -4.670791 0.31457657 6.3471785 2.7546835 6.179932 -9.014157 -6.3404145 -0.004474975 -9.260803 -7.0518637 9.131607 -5.736616 13.922293 11.413482 -3.6673987 -0.545566 1.5781854 4.682699 6.938676 -0.24216159 2.8578484 -3.4732623 7.649233 4.2542124 -12.966092 -3.18657 9.339448 -0.30844828 -8.954696 -1.5292215 7.697167 -0.7663606 -7.139814 6.8937526 0.31825715 4.3519654 6.7531075 1.7181118 1.5684148 -0.97345245 -6.0869355 -2.1065729 1.8416398 -1.5234519 0.25809965 2.2462533 4.6732383 -8.34065 2.7346537 3.355256 3.2855444 1.0972587 0.27956393 -2.5274618 4.6219664 5.4292564 -3.506622 6.2914405 3.7261474 -1.4188116 6.7866373 0.6041625 -1.8054353 4.5200586 -0.8587295 -2.8293424 3.7829192 -9.997161 -9.076434 -3.1310477 -12.393662 -1.8657634 6.534079 -4.044121 -0.33539504 -2.6490798 3.3730972 9.279477 1.1653318 -4.064536 -0.5020865 2.5384831 -1.0657055 1.0873893 0.1146424 -2.6735039 -0.10952686 -8.4755 -5.7157283 -1.2009348 -1.4342059 -0.60610646 6.1990795 0.74971294 -8.226712 4.2161593 5.8756604 5.7062955 10.094823 1.808781 -5.558566 -1.1222454 5.636269 -8.291344 -0.5682864 -11.157538 -0.8326114 -4.3362546 -6.2718997 6.1395383 -5.7295337 1.6242704 -3.2074163 -2.120275 4.822084 8.977316 1.1682026 -6.482191 -0.5001023 11.03592 15.876611 -5.078654 0.4141674 4.186712 2.553461 -5.4780946 -16.6662 -9.054665 -10.272119 8.589948 8.2579775 -3.725573 6.826497 -3.3009229 9.243011 2.3108537 2.5114186 2.5284886 12.776793 -5.5260444 3.2521024 -9.668329 2.084886 0.8370006 2.2465162 8.031874	8-{1-[4-(dimethylamino)phenyl]-3-(pyrrolidin-1-yl)propyl}-5,7-dimethoxy-4-pentyl-2H-chromen-2-one is a member of the class of coumarins that is 5,7-dimethoxy-2H-chromen-2-one substituted by a pentyl group and a 1-[4-(dimethylamino)phenyl]-3-(pyrrolidin-1-yl)propyl group at positions 4 and 8, respectively. It is a member of coumarins, an aromatic ether, a member of pyrrolidines and a tertiary amino compound.
51381324	4.622612 6.422251 0.054427654 -1.3805848 -2.5276673 -4.072179 -6.5222435 -1.8814864 -2.8842218 2.3141685 6.212029 -3.421645 1.4166436 9.888215 2.066251 0.92198414 8.813232 1.2715923 -6.0660915 7.686083 -3.5907948 -1.5686617 -4.3298764 -4.6036463 -2.9205682 -1.4246556 -1.3738883 8.769421 -0.8799648 -3.2256994 -0.025464058 -2.5049963 0.8396734 5.516342 5.7846932 -0.33148822 0.062875584 6.1211405 -0.8044102 -2.0352774 -3.3859992 2.2864823 5.2294774 -3.5177906 1.1745398 -3.5538049 3.4947727 -2.1054986 0.03651067 2.8177083 6.441447 -5.0774455 2.8564103 2.8890333 -0.7708048 1.0292585 -2.8434558 -1.2169517 -5.786583 0.56068444 0.14403225 -0.42706513 -4.0933127 10.377701 -0.8433358 -0.5618154 -2.3696167 0.61683106 1.2342243 -0.78688574 -3.0013614 2.3529503 -2.8275642 -2.2631373 2.7376628 -2.829241 -4.9655676 10.595415 5.8656893 7.896104 -0.11395332 -3.0297904 0.07327744 6.7022862 -1.1077768 -5.359812 1.2790041 -5.359535 10.023969 -3.2794816 2.4576766 -1.0501235 -1.7213576 1.6219606 -2.1337693 6.265773 -2.9253266 -0.14435193 -3.7927556 -2.4843526 -0.15124288 -7.0547366 -7.5841064 -2.25251 5.243927 3.90451 -0.11809516 -8.178991 -2.8564882 6.5616555 -2.4501536 -2.857189 -1.3583823 -0.061058536 10.288869 -5.2452145 1.9496772 0.94692856 5.2535496 4.9436183 2.397969 1.4577765 -6.9099483 -0.86969954 11.095947 -11.644663 8.293108 3.5527112 1.7989383 6.1007004 5.3607388 -0.61833596 -12.065118 5.1425705 9.433003 3.9346309 2.1965187 -1.2652698 4.0311995 7.6517515 -4.2105355 -0.16338171 0.79551506 3.5057302 6.2937794 -2.2661347 -3.3461933 4.516295 -3.758771 3.6482823 1.0505681 0.99399114 -12.7100115 0.44303566 0.23749055 -1.5592679 4.830273 1.6499808 4.5262265 -6.342557 -5.513208 0.3125274 -5.840894 -3.765762 -0.88931006 -3.9483407 9.683374 5.783335 -5.9367504 -0.9791601 -1.9153093 2.4701562 3.3616214 -0.3698199 0.86815584 -1.2619987 2.0654528 4.6755085 -2.8914852 1.3921309 3.2280152 2.0689514 -4.709297 -0.36987865 5.8300195 -4.0966907 -6.992125 2.7927582 0.3224038 1.8100582 7.8023496 2.6541636 0.9166294 -3.7957017 -2.989836 0.586951 6.948188 -1.6534667 0.6571139 1.9115626 4.8389173 -3.7178817 4.082524 3.9640813 4.1408486 3.4347668 2.2890334 -0.1572815 2.6106806 6.1868916 -1.1531045 3.2834573 0.23096666 -2.6473935 6.9298115 1.6086534 -0.3170282 -2.091929 -1.8588307 0.16451108 5.043914 -7.800031 -3.0659482 -2.478824 -7.7475014 -3.7670536 1.1892551 -3.1014886 1.9829053 -0.17384319 3.4782484 2.8328953 3.975439 -1.0376897 0.63266623 2.0764644 0.29333055 2.0332646 -2.0145593 -2.3326573 1.5573945 -6.1528444 -3.9037168 0.8424926 -5.0756497 -4.485592 2.722108 2.8544168 -4.0147195 0.16130985 3.4101734 3.2520466 3.3965878 -0.7767464 0.19499162 2.5551069 3.069062 -6.9296584 0.65328026 -4.2656574 -3.7006316 -0.35383373 -7.6999087 -0.1030783 -8.362895 -2.3491058 -2.5249195 -2.058145 5.4838176 2.5870996 1.3270452 -3.788193 -0.2565011 8.864861 8.492685 -4.865257 1.5201243 2.3556035 -2.6373675 -5.5876064 -10.288038 -7.1425905 -7.602429 5.143747 2.7277045 -5.701969 0.3415547 -1.6256113 6.1972146 -0.68613774 2.4753294 -0.44382533 12.392751 -2.7569063 1.2663729 -5.9480515 0.94847786 -3.7114694 1.0668921 5.8718324	(-)-coronaridine(1+) is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-coronaridine. It is a conjugate acid of a (-)-coronaridine.
21471089	-0.7119633 1.8652956 0.58383024 -1.2929981 -0.12510382 -4.7372265 -1.2908295 1.9327888 -0.43889093 2.1132321 3.7050357 -3.1110518 -2.4595823 0.7093332 1.1101809 -2.3326106 -1.4029211 -0.83069724 -5.3390894 2.2352781 -4.3700075 -2.5882862 -1.2776757 -2.5026462 -0.6885286 -0.1306233 1.1023481 1.1456541 -2.9330664 -1.4174244 -0.90850127 -2.338889 -1.883704 2.8512986 1.6541592 2.518713 -1.383557 3.2530696 -1.7610407 0.12653075 -1.2180294 -1.2963879 0.75109833 1.3657577 -2.8261478 1.0114937 1.6170645 0.4168499 -2.0094118 3.977787 1.6406412 1.8750507 2.7106633 1.5929394 -0.35866556 0.8808302 -0.30068487 1.4974365 -1.4969772 -2.3855565 1.359025 -1.8338686 1.477656 0.6560776 -1.4570737 0.044242404 2.0281484 0.24512742 0.2381189 0.15069166 1.2346866 0.19371313 -0.516719 -0.021140568 -1.9025677 -1.6933913 -2.0382771 2.9574943 2.489607 2.960206 -0.5660689 -1.7946776 -0.85055923 1.2424169 0.6900354 -1.3493114 -0.43108296 2.7984617 4.2210555 0.75491726 0.107526645 -0.25145993 -2.3108149 0.6530411 -0.1607045 1.7914146 2.4097085 -0.6337495 -1.385918 1.7488983 -0.6296946 0.92460763 -3.2458513 -0.18066022 0.051664155 -0.5087002 -2.2099946 0.8578849 1.1197029 0.37966132 -4.9565487 -0.54335475 -0.32107693 -1.8016574 2.075656 0.2528681 -0.96265334 1.044425 -0.53556895 4.122599 3.2364085 0.87194085 -3.9870327 -2.4330273 1.0484861 -1.3531026 3.1833768 1.392457 -0.49985942 1.28768 2.2723122 -0.5392673 -0.9550489 2.0351224 1.7241795 -1.2270411 2.44858 -1.0550401 3.966439 0.9683479 -3.3933685 -0.41341585 0.57956135 1.2434795 5.762073 -2.0270164 -1.8499819 3.6672325 -0.7082551 0.18125072 2.1435044 -1.5918024 -0.8625212 -1.0900321 0.17665887 0.74422914 2.5322142 1.2307622 2.802904 0.2165692 -1.5192727 0.22926337 -2.351249 0.16970196 1.8669193 -1.1971638 3.4923205 -0.4825828 -2.2453709 1.0603149 2.1225457 2.5545988 1.8540518 -1.2291448 -0.9665064 1.1440996 4.9872375 4.4881086 -1.3382509 -3.1750405 -0.58563846 2.492473 -2.9942415 0.7898258 1.1237968 1.4783502 0.5642843 0.91251653 2.0999508 1.4198296 2.5400658 4.3854575 0.83768594 1.47412 -1.0204883 -0.14662437 2.6682463 1.3090618 -0.52463037 -0.6393565 -1.2212453 -3.1436746 3.220294 3.5772936 1.7252202 0.2700172 -0.8803673 -0.050102696 1.3476119 2.8300219 -0.6770146 0.0765975 -1.0751282 -0.007673651 0.016775548 -0.13053648 -0.72107816 -1.4182333 0.10013506 -1.8757616 -1.5447756 0.47192574 -1.1023693 2.4190345 -2.6792858 -2.7047076 -0.64881355 2.493786 -0.31102747 1.4990872 -0.058150858 2.8183963 -0.32222193 0.7691021 1.1541214 -1.136581 2.417699 0.21998417 -2.973499 -1.6326308 0.5340767 -1.292835 0.072617166 -1.0556343 2.4985888 1.5856019 1.2900718 -0.9207498 -1.3358142 0.94603086 1.6638694 2.3474195 0.7695928 0.9234535 -1.5987632 -2.0305972 1.2535422 -2.2572565 -0.5070466 -0.049755067 1.3816239 -2.1629567 1.7867558 0.5533858 0.7594996 -1.4009535 1.1512458 0.8667128 2.145506 0.38706362 1.1136686 -0.5715155 -1.0636168 2.4056048 4.6460447 2.7521093 0.5915746 -2.0279343 2.1930432 -0.8768987 -1.8852247 -0.579598 -1.0486063 1.1835006 6.201138 -2.716176 1.1874399 0.54569113 4.039895 1.3962374 4.346572 -1.5283583 4.0737224 -2.2401907 -0.19785257 -3.5469863 -1.6391175 0.40164685 3.41454 1.7726796	3-sulfopropanediol(1-) is an organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 3-sulfopropanediol.
57506220	3.4320788 8.139011 -0.79872966 -3.4468741 -3.9164093 -6.4245076 -8.627131 -1.2542531 -2.4470224 1.9944271 6.389727 -5.548921 0.31228244 13.474352 1.2572606 -0.16479187 10.297665 1.4172049 -6.7976313 7.230899 -3.6350832 0.33710116 -4.8280888 -6.2617517 -4.0374427 -3.5366514 -0.17317161 11.328586 -2.3327093 -2.1984177 -0.9736972 -1.5794048 1.5398917 5.170062 6.301394 0.87522733 1.0531029 4.5360417 -1.0806093 -1.634481 -1.8395599 1.4782318 5.0321565 -2.7832005 -0.41939774 -3.1431267 3.6627088 -2.480511 0.52241373 0.44564173 6.535412 -3.9251285 1.1952585 2.493853 -3.7140636 1.135149 -3.2304125 -1.8262835 -5.54731 -1.593342 0.8766106 -0.48317274 -4.2299123 8.158983 -1.4620256 0.7483705 -2.5738945 2.1020904 1.5353703 0.043546245 -1.4283229 3.8183146 -2.5659657 -2.8050654 1.5531555 -3.6381788 -4.9145 12.914942 6.9634404 8.404865 -0.70463645 -5.3495803 -0.59952676 6.850204 0.49485582 -5.3211455 0.6308154 -3.8133724 11.560393 -4.877131 0.42597097 -3.0644271 -1.0510403 1.562698 -3.4295452 5.476176 -3.4869044 0.2109309 -6.09779 0.09181568 0.22714865 -7.974746 -8.221654 -2.4995615 4.3837733 3.5796309 0.2880115 -7.078083 -1.7167352 5.2818317 -2.017565 -1.6417917 -2.0138283 -1.7141786 10.70029 -6.3155828 -0.4053731 -0.046854757 4.986979 6.534402 1.8525572 0.26897317 -6.6884394 -0.030473126 9.386602 -10.5828495 8.295676 4.8241653 1.3873998 5.7388844 4.419588 -1.7465681 -12.22279 5.1250014 10.541316 3.290191 1.517967 -1.3449836 5.299292 8.037964 -4.2795444 -0.105089515 2.1666522 5.453694 7.6573257 -3.8032954 -4.8548737 5.9444695 -4.2470393 2.3510022 1.761714 -0.7532903 -12.550914 2.2371793 0.31837577 -1.4451463 2.981513 3.2462726 5.8021293 -7.1833243 -5.430114 1.108389 -6.135203 -5.1097627 -2.2931945 -4.632887 11.408248 4.4443426 -3.9206598 -1.299508 -2.7497237 1.8516613 4.6758804 -1.4090453 1.1785097 -1.1813132 1.5792024 3.7048304 -2.5443842 2.4042826 4.7330403 0.75757784 -5.427331 -1.5271664 5.695537 -4.0695863 -6.6962595 3.166831 0.11764831 2.2597244 9.648653 2.0824385 3.1546638 -5.1086073 -4.2227454 2.0067713 7.9542475 -3.0340877 0.44942766 2.3811507 5.288574 -3.6922522 3.534579 3.9755425 4.2634163 4.0306325 3.9948387 -2.4734964 4.773622 5.6009336 -0.00012414902 3.7309353 -0.60969424 -2.1197746 7.0548162 0.93242955 1.1969823 -2.3006947 -1.8959937 1.5970557 5.223236 -7.6830482 -3.2935557 -3.577817 -6.2335443 -3.3973598 2.2634892 -3.836796 1.0858458 -0.06476429 1.570632 2.1258245 4.309477 -1.1341423 0.784652 0.9243325 -1.19033 0.97591245 -0.9922506 -2.9245584 -0.0014624223 -7.321044 -6.09353 -0.5474068 -4.7711897 -2.900254 1.5137792 3.7925274 -3.4383426 1.6150035 4.7305956 4.0120106 3.0758648 -1.8301619 -1.3519801 2.367782 3.8678873 -6.114675 0.7963849 -5.5229626 -3.5800095 -2.444631 -7.3735466 2.173617 -8.321486 -2.1405144 -1.9668937 -0.16561075 3.4429994 1.8435291 0.8758346 -2.4976945 -0.025432758 10.619117 7.3363667 -2.846472 0.78882605 3.001088 -4.146762 -5.8656263 -12.894957 -3.8497877 -7.9060397 3.6276963 1.257116 -4.741026 -0.6100321 -0.4021768 6.050298 -0.37024647 2.9301813 0.7107259 11.745349 -2.2009864 1.6286906 -5.627991 0.94595116 -1.8373104 1.8648765 6.443919	15alpha-stemmadenine is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several plant species including Rhazya stricta, Tabernaemontana dichotoma and Aspidosperma pyricollum. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a methyl ester, a primary alcohol, an organic heterotetracyclic compound and an Aspidosperma alkaloid. It is a conjugate base of a 15alpha-stemmadenine(1+).
122198223	1.0426568 2.4886901 2.6478324 -6.5162272 -3.2532144 -7.5015025 -1.167107 2.2621899 -3.4978807 1.9548141 5.573881 -6.5052423 0.65562963 -3.075056 -2.931934 -4.293441 -3.620669 -0.32687712 -3.6181226 1.7684764 -8.463524 -6.1520996 -3.7646697 -6.161237 -2.1900735 3.2741451 3.597467 2.8743303 -1.9812416 -5.2841516 -0.61920935 -7.3780775 -1.4197133 4.8216443 4.1730275 2.4354882 -1.432013 3.553273 0.84137547 8.21748 -2.5378854 -4.3931613 -0.978971 -0.9908872 -5.103471 0.76126665 0.1303302 1.5954068 -3.23044 5.2380943 7.22836 1.126816 2.238978 4.4053235 3.9487095 -0.56762445 3.854286 -0.22264679 -2.2383883 -0.5399157 -0.030975476 -3.4966962 2.8743234 3.8397193 -2.1503353 2.8739345 4.331862 0.8331874 1.8406422 -0.71826804 0.17752406 4.064048 -5.5717125 -2.142215 -4.1500225 -0.7627217 -3.8746643 -0.31594577 -0.78690684 4.4434886 -4.61592 -3.6250658 -2.350181 3.5929205 3.3694737 -3.25781 0.619943 4.635165 2.7618475 1.8831885 -0.31453586 1.9081812 -1.7578938 1.9074916 -2.970686 3.5943918 1.0511838 0.8971162 -3.2490363 0.17959021 2.2113962 0.56076014 -3.5307314 -3.082957 -2.08975 -2.1265333 -1.6089447 -1.6594803 -1.2865267 4.1863008 -3.352134 -4.034121 -4.974284 1.3749254 3.0966945 -0.75361335 2.1460438 2.4294815 3.779663 3.4575143 4.8744984 -1.1570001 -3.6518013 -1.1946378 2.0187056 -4.9709997 7.419323 8.336752 0.5261414 0.32085353 7.798279 -0.15729155 -5.0399685 3.6889167 3.3119297 -0.1339276 0.4104159 -0.73515505 9.738795 -1.6375891 -1.4725343 -1.6925094 0.94925934 6.1887217 6.1270323 -6.8588643 0.79211557 3.0852678 -1.4808218 0.6578791 -1.1711084 1.203447 -6.6581593 -0.3334546 1.338162 -1.4284089 5.156431 2.5465322 4.9103875 -1.1039473 -7.2049656 2.102001 -1.5076628 -6.2491407 1.9388503 -6.4513216 5.723301 3.061379 -5.9298024 2.9768462 -0.66489124 5.7040277 -0.12508437 0.82232773 -0.5887641 -3.001406 7.1672454 6.4600415 -4.774558 -10.59 6.021167 0.95855844 -3.8213573 3.3170557 3.3265176 -0.24966067 -3.8310401 2.6200333 2.7478476 5.9004445 5.287201 7.928505 0.083508454 -2.7667294 -3.6811163 0.12118238 1.9814382 3.1882122 1.3421023 -1.2074139 -4.3072085 -0.32446927 2.3055336 4.655416 -1.5824122 -1.7791052 3.7955635 2.2024875 2.7610397 3.8084602 -0.32542247 -1.6125698 0.35442647 -0.25195152 2.623872 1.9964936 -6.007631 -2.2107587 2.2092183 1.0216115 0.64237297 2.5741422 -3.72615 2.070364 -8.84656 0.07144153 -0.90957147 0.9204712 -5.735934 3.8085427 -0.27147955 3.233942 -5.2274714 -3.6284943 5.2067213 0.36939302 4.697959 -1.1329173 -0.42945758 1.5632908 2.7777972 1.4114703 -0.119025625 -2.0116591 2.3793614 -3.1335735 -1.2697821 1.1074603 -4.8529344 1.9727097 5.3667192 2.319745 -0.7429965 3.150925 -1.9102739 -0.61647886 4.489168 -3.2538366 2.0090232 -1.0750568 2.2212572 -3.4542403 0.24848823 0.04389926 1.6623996 2.9259036 1.6147403 1.4832946 7.036681 -2.614274 -1.4454911 -0.36129916 3.1902177 3.7514799 5.634736 -1.0747359 1.8386743 0.17870484 -2.2092023 -2.3561945 -3.4952564 1.048615 -2.6113422 0.85331094 6.47436 0.9200109 -0.01811986 0.5559397 3.2042825 -0.7303559 10.345122 1.3465457 3.8718696 -4.890272 -1.8807266 -6.159483 -1.360817 -0.028237462 4.1982355 2.1147232	Gamma-Glu-Ile(1-) is a peptide anion that is the conjugate base of gamma-Glu-Ile, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Ile.
9548886	4.465308 7.7907944 1.372755 -5.798652 -2.155499 -7.2495317 -4.967145 2.510479 -8.884111 7.4047003 11.298546 -7.099851 4.934307 3.4087842 2.510816 -4.3890653 5.2369027 5.6731973 -12.903058 3.8690958 -2.765504 -3.2937858 -0.6743369 -10.047814 -5.670146 5.9445715 3.9685652 13.440623 -6.208739 -6.465041 -1.719696 -4.78368 -3.2649236 5.6782846 12.519352 8.022939 -0.70769596 8.337954 -0.14747514 5.832193 1.2751808 -7.4337726 -0.8626641 -1.1451532 -8.68343 2.9117332 -0.6722872 1.3847065 -2.691639 2.8681767 7.0913124 5.6052327 5.9918656 5.954158 1.8654901 -4.927946 -2.1373096 1.1052871 1.8069139 -5.2656183 0.62482566 -9.171106 -1.2845256 11.204427 2.7429743 -0.21515107 2.1912022 0.1830451 5.756048 -9.4619875 5.734471 -0.695783 -6.0139623 2.281621 -1.0982149 2.3131704 -5.6361895 8.477721 3.3199615 3.612248 -4.366291 -0.28112304 1.9658034 10.742896 1.8918366 -1.6548753 -2.6104953 -0.06652881 10.190576 -6.777465 3.1439054 3.4029505 8.005811 -2.026907 -1.8482432 0.355892 -0.6163094 0.10352625 1.308957 3.0660768 4.2005887 0.99272174 -6.1878633 -2.3402472 -6.5364537 6.2941008 -2.124346 0.9072214 4.6898503 7.6736894 -6.038442 0.5835815 -11.579951 -5.1458697 -1.592769 1.8298825 -6.926935 6.7110763 5.738536 9.907074 13.127835 0.75212175 2.628042 1.3042153 8.214415 -18.367323 8.902387 12.269736 -5.1401176 8.98961 9.767344 -6.4651527 -4.2899523 2.2214465 7.8819017 -5.7161593 2.3035536 1.3420587 12.69511 3.8214574 -3.9472713 0.9091814 3.9304538 5.5521502 9.310614 -15.041907 -4.7833047 8.495915 -7.292625 -1.1028144 -1.1684492 -2.1756968 -9.956175 2.9495792 -1.0670241 1.5435508 0.06850234 9.667008 14.532486 -2.2415986 -11.461754 6.8496566 -0.69556046 -5.7062383 8.084066 0.5471426 3.9152224 10.219421 -3.6791956 5.47498 0.50930685 9.240517 -1.4916215 3.4771838 -2.2576606 3.005005 13.928544 4.0248265 -7.2004075 -6.010373 2.188043 1.8968487 -7.2858844 -0.5509007 7.1762085 4.0994277 -5.6253386 -2.0384357 4.409061 6.9687905 3.6576104 11.902187 1.8200169 -3.773881 3.0268898 6.6107545 7.4727497 3.9007297 6.8254657 1.7673234 -0.5853739 2.1327834 2.5101404 0.022538975 4.033645 -4.793603 0.9987622 -5.359564 3.8825982 -2.629627 -2.692096 3.0091662 6.290597 -9.692206 4.532077 -3.970271 -0.37417156 -6.5875587 7.1245546 -3.9446416 -3.1698122 9.40357 -5.112603 4.908233 -15.372254 4.023783 -8.139711 0.6091256 -4.3798013 6.221264 5.3404 2.1532402 -0.49013567 -5.094703 3.0664566 -1.3989356 8.939754 -3.998651 -8.212901 -7.8820224 -3.1761537 -1.6930782 1.3914077 -3.5103881 0.24477997 4.998131 -2.3842478 -1.1333214 -4.6133265 9.823515 8.618203 1.9102473 -1.3166759 2.297643 3.6103942 -5.2656474 9.891929 -2.1056125 -8.807142 -4.7861614 4.7027054 -6.405948 -3.3766758 -3.7021513 2.8267577 3.0164073 8.629433 -3.7601373 8.144103 -3.3134835 -5.6872616 -2.0112243 0.7638017 2.8263607 -0.61946064 12.3399105 -1.1983085 1.8624351 6.364264 -5.44054 -7.941882 6.2350254 -3.9771962 1.286827 7.985964 6.4726977 0.6955858 -3.232091 8.386393 6.8869343 6.029911 1.7694656 5.10885 -1.5855026 2.5512269 -1.5754994 1.9230882 2.09626 3.613315 2.523055	11(R)-HPETE is a HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11(R)-HPETE(1-).
136351786	1.8446791 4.315215 0.05556933 -2.2153518 -3.2740233 -6.5722504 -2.2905147 2.0970142 -3.8347404 4.4121127 5.0257535 -3.6520348 2.772194 -1.5700507 0.017283738 -3.9390965 2.446731 0.16698886 -6.0832195 2.605594 -1.328701 -4.2923965 -1.6716645 -4.4603868 -3.4563303 0.68473 3.5211017 5.628904 -2.8187358 -5.027065 -2.9607697 -1.9152007 0.25783405 3.3975632 5.1843987 3.7327518 0.042270865 1.7321573 2.3377478 5.3157086 -1.6260056 0.6886877 0.12718163 -0.8109744 -2.8821719 2.8114843 -0.005724907 -0.548766 -3.1008677 -0.43263304 4.8950286 1.0450686 0.8965522 2.662485 1.1761234 1.1668586 -1.5113809 -0.6752664 -0.087490186 -1.5448277 1.8354745 -1.0464133 -0.11696908 1.6591463 -3.4461966 3.665661 2.92016 1.8591226 2.1380177 -2.4141526 5.0694475 3.3122606 -5.428661 -1.5918541 -3.1336756 -2.1335783 -4.6923265 0.9849564 1.2173083 4.2400866 -3.0794294 -3.7544003 -1.8850982 3.4598956 2.4325097 -2.3835447 -3.8290813 0.54665005 0.7044885 0.46468586 -0.24493106 0.92191416 0.926287 3.18949 -1.9503453 0.20488116 0.8461768 -3.0592747 -3.2226176 -0.58032906 3.4497726 -1.83847 -3.1538436 -2.5898254 -1.523129 -0.1796706 -1.5163882 -0.84848523 0.92389023 1.8426793 -0.6649452 -0.8448383 -4.6067324 -1.851212 1.811038 -0.498237 0.7936275 3.6230328 1.4074359 3.696214 2.610114 -2.4169416 1.3915545 -1.3372097 0.8541553 -4.147589 5.1637325 4.346482 -1.543672 1.1758043 2.72021 -0.73401725 -4.270822 2.9086437 2.5817637 -0.05757711 -0.2915913 -1.1003618 6.8867116 1.9315181 1.1418278 -0.489576 -0.1759216 3.308688 4.524001 -6.354775 -2.52673 3.5595286 -0.23082866 -0.58264 -0.5802087 -0.47675213 -2.9058836 -0.5368845 2.6719513 -0.10044939 2.9087439 1.6651886 3.729955 -1.0755045 -5.8588514 3.1069083 1.6391898 -2.3157067 1.9834874 -3.2786531 4.8296003 4.608358 -3.0359674 -0.47908935 -1.5513343 4.3751917 1.4070694 1.0921462 -0.06134694 0.0634094 4.3066864 2.9920356 -0.6051101 -3.2787204 3.4695919 -2.5276163 -5.336237 -0.623865 0.5404153 -0.5219297 -4.9140296 -0.0018271357 0.60215217 0.6411979 4.69472 4.2370653 3.0828276 -0.83198553 -1.4620479 2.9911492 5.369786 -0.062061116 1.7847009 0.18954296 -3.1517968 -0.42156488 0.27903754 2.4848804 -0.94885916 -1.5451095 3.2717772 -0.3342879 3.9971626 1.370959 -0.010850638 2.2763445 2.4142256 -1.744195 4.8257046 -2.2729733 -1.3999424 -3.2268376 2.9296372 0.6811163 0.57937455 3.636053 -4.292704 2.1124375 -3.934729 2.6631126 -1.2339721 0.6148139 -2.0270607 1.9327481 0.20834404 2.5991395 -1.8820094 -1.0261115 0.6971054 -0.78453946 1.2156295 -3.5839868 -2.7763252 -3.0934396 0.20879194 0.6197624 -1.5037422 -0.78194284 -0.12541692 -1.4158719 -1.2793745 1.7668029 -1.9427565 1.4278238 3.8177867 1.4804186 -0.98172253 2.0277667 -0.34513974 -0.033230223 3.3640642 -1.5246089 0.46936563 -2.817803 0.8207161 -4.794893 -1.0082827 -2.6623235 -1.7934307 2.0290575 4.0771656 2.0899546 2.4499078 -1.5358626 -2.558363 0.61276144 2.8743458 3.7490191 -0.65554106 1.1120367 0.36662754 1.0305948 -1.0059134 -0.5498764 -4.5865707 2.6205204 -0.8171736 -1.3416666 0.5836032 -0.26255387 1.1784056 -0.03038615 1.0935934 1.289904 4.8901706 -0.4996865 0.2410835 -0.715176 -0.51088554 -1.2530105 0.18429735 0.7809128 4.279661 2.5037758	2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-) is a dicarboxylic acid monoanion that is the conjugate base of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid. It is a conjugate acid of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate.
50909890	-2.0435603 7.4754653 1.2058216 -5.930942 -0.33150193 -13.823221 -6.1529856 4.13653 -0.8034554 8.176013 5.9787445 -2.0265157 -0.21938649 4.600959 5.639261 -3.8697295 9.426107 -1.9271721 -17.768 8.420639 -8.843016 -8.878795 -3.4253273 -11.969854 -6.6135163 -1.3432845 2.613895 13.93594 -4.7305737 -9.259398 -1.2337749 -3.8983796 1.7694994 8.885177 6.847293 6.555293 3.3788493 10.097577 -1.2026368 4.7445464 -7.2373643 5.7748213 2.5142784 -5.397369 -6.511841 -7.6688886 7.0369115 -1.5817635 -2.1456497 12.589815 12.277772 -0.47349238 9.107133 2.6388707 6.5999126 0.5299169 -2.4891531 -0.8668997 -6.2135506 -1.4857521 3.119032 -5.52921 2.0350795 8.410625 -2.732551 2.5919998 2.7091014 0.34316254 2.6256862 1.7637149 -2.6863022 7.011505 -11.940972 7.215273 -2.2418127 -2.7720811 -14.360357 9.292163 3.5109468 9.604979 -7.4326563 -5.0973225 0.25649598 3.3964293 1.6734236 -5.6069694 3.9076462 0.25839302 14.579605 -2.8147326 -3.5610254 -3.5664842 1.960594 7.8376184 -1.1374844 0.0044954345 4.1598177 0.29419717 -3.3243294 -0.7202898 2.3368618 -1.2435675 -6.880857 -3.5636134 4.1791143 2.2898097 -1.9193227 -8.237002 2.0172393 10.140408 -7.236448 -4.6828446 -9.947836 -2.9533677 9.688913 -5.501848 2.6594794 5.9613376 3.197964 6.9906116 4.052855 0.29835302 -7.357612 -3.9616513 10.4281435 -18.631973 14.1765995 8.942713 -2.4865222 9.5823965 9.344145 0.15548036 -13.77262 13.596316 12.03549 5.2040687 -3.1982427 -3.7009816 10.890641 9.677166 -7.236625 -1.309701 -0.87945527 6.430682 20.111736 -16.345741 -4.0852723 11.29664 -13.20743 3.7494996 12.2362795 -5.667745 -13.1723385 7.0443916 -3.4769356 3.5413938 9.731577 6.3364954 15.130689 -10.558447 -13.714216 -0.056136817 -9.552642 -4.9129343 6.1456013 -3.162938 24.037333 11.722004 -13.588885 -2.0590653 6.4496903 7.1905017 7.674374 2.6147895 2.5341647 -7.930232 14.017784 10.899065 -12.773929 -6.419951 7.8899336 -0.76597804 -10.282531 1.0981756 5.083491 0.41804957 -8.327604 2.7382965 -0.8881998 2.488849 10.630811 1.7771097 2.468506 -1.6562113 -1.0841103 0.55609936 6.318768 0.61880136 1.8557942 1.9529519 -4.991179 -11.269423 4.9815416 12.477843 -0.40947485 -0.4705658 2.5124507 0.91552866 5.9556823 7.5606284 0.74284965 2.6041977 0.03832477 -3.1625738 2.162083 7.1747775 -8.095418 2.2579114 4.793316 -2.028377 4.042318 -4.4181905 -7.908381 2.4050288 -13.637456 -2.9163177 0.852766 4.486689 1.8660147 0.64151573 3.2803211 10.813191 -0.5722325 -3.7901773 -2.716279 3.028003 4.1633244 -0.91607344 -6.187822 -3.869395 1.2316664 0.29988536 -0.94861096 -3.134031 2.8622131 -2.766264 4.6421328 -4.524833 -7.2980313 1.3141431 5.982673 9.559567 3.2522092 -0.07880132 -5.127714 2.5364714 4.3382673 -10.592316 -0.6361086 -2.398063 -3.8950088 -3.2280943 -6.960939 -3.0377233 -1.7748555 -4.6800165 -0.871024 4.989222 6.8603816 1.3351715 1.1004745 -3.493596 5.7148633 8.40191 16.638105 -2.2808185 -3.2128158 0.33685407 1.5292678 2.4377053 -11.215646 -6.7165456 -7.467772 7.177621 8.727091 -4.985073 3.8521311 -3.6403146 9.960422 0.23162371 9.852494 -1.1410992 15.485779 -4.1862803 3.4830062 -13.429319 0.23704508 1.7694477 4.6057243 8.014354	1-O-(N-benzyloxycarbonylaminoethyl)-3-O-benzoyl-alpha-anthroside is a doubly-protected aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having a methyl substituent at C-2, a 3-hydroxy-3-methylbutanamide group at C-4, a benzoyl protecting group at C-3 and a benzyloxycarbonyl (Z)-protected aminoethyl group at C-1 It derives from a D-galactopyranose.
122198253	5.8448095 8.897377 2.534919 -6.638281 -3.0857913 -7.997502 -6.388767 2.142879 -10.622426 8.8910055 14.315711 -6.962974 5.7300167 3.5746105 2.4893942 -5.153933 5.7566576 6.4014006 -13.543632 3.9888883 -3.224284 -3.3019032 -1.1215287 -10.53765 -6.488775 6.7720213 4.7124877 14.943839 -6.217574 -7.1726427 -2.3439007 -6.7202773 -4.4410844 5.4588413 14.941411 8.293965 0.080697164 8.862484 -0.18823436 6.9458704 2.0645106 -9.721568 -0.9261296 -0.9745141 -8.887503 3.8701746 -0.47503722 0.9735596 -3.6530082 2.4443924 9.014056 6.2645607 7.460887 6.6921043 2.3544993 -5.403781 -1.9751856 0.8601783 1.2299416 -5.254419 1.0112879 -9.544273 -2.3256402 11.729334 3.4005947 -0.03932807 2.774664 -0.15557393 6.649876 -12.034225 6.6742854 -1.1390854 -6.634262 1.3433682 -2.0265276 3.3978965 -6.031073 9.129999 3.6687605 3.8655813 -4.4276032 -0.33667412 2.339645 11.704935 2.1233215 -1.432574 -3.2214906 0.096975625 10.202459 -7.4963665 3.1735244 3.816123 8.564883 -2.9033444 -3.2330368 0.46202826 -0.6987835 0.6277245 1.2012035 3.259182 4.9222546 0.71247905 -6.4961553 -2.518584 -8.094228 6.800913 -1.8300178 0.22977838 5.684342 8.223793 -6.7428975 0.20772052 -13.158992 -5.5483346 -1.2677115 2.8138094 -8.203657 6.9037695 7.041981 10.389934 16.128956 -0.42981076 4.2702193 1.424634 9.636787 -21.0334 9.963833 14.080705 -5.733244 10.610195 10.849565 -8.047639 -4.693866 2.255834 8.517138 -6.062939 3.0368319 0.32637537 13.23697 4.473231 -3.4715896 0.68725866 4.6178055 6.249671 9.873776 -16.071817 -4.0650997 9.504201 -7.299591 -1.6576257 -1.8459021 -1.9352144 -11.115537 2.2166383 -1.0923024 1.2785022 -0.8763609 9.830111 15.317772 -2.5426629 -12.584882 8.254826 -0.12854783 -6.412678 9.670422 0.14083517 2.4892843 11.301054 -3.962761 6.324661 -0.21233788 9.696006 -1.9721057 4.1963754 -1.565464 3.3406405 14.113801 3.7757695 -6.4667163 -6.191332 2.64434 3.1330438 -7.143545 -0.7767669 7.352786 3.194157 -6.121048 -1.9016683 4.783065 7.8624864 3.7050107 13.274089 1.9083055 -3.534046 2.7379055 7.694513 8.226787 4.121958 7.0735598 1.966121 -0.06528488 2.400515 2.948157 -0.26015797 4.947894 -5.080675 1.0710057 -6.187621 4.391566 -3.1818652 -3.81022 2.9121075 7.173234 -10.388604 4.8511467 -4.880294 0.7454864 -8.281964 6.6958523 -4.037311 -3.27642 10.327089 -5.712981 4.688399 -17.0252 4.582615 -8.638811 -0.84251606 -5.021797 6.187287 6.114312 2.4068084 -0.16121918 -5.833399 4.342504 -1.6034911 10.346262 -5.320484 -8.722555 -8.717107 -2.6843207 -1.6609269 1.4429867 -4.4700575 0.25899175 6.082308 -3.1786475 0.17799243 -4.7121964 11.930533 9.888061 2.6987398 -1.1408184 2.5731852 4.3803015 -5.8800507 11.202974 -1.8969221 -9.8158 -5.8251405 6.2165236 -6.469742 -3.4945123 -4.305635 3.0006692 3.83454 9.261288 -3.6822472 9.613796 -3.334081 -6.396682 -1.8098567 1.2935014 3.6018417 -1.1393927 13.597423 0.555661 2.8222287 7.1068454 -6.011868 -8.574874 7.3683906 -5.6805463 1.6294346 9.033427 8.203521 1.2033775 -4.5752535 8.586904 7.6625896 6.81915 3.0678546 5.3453584 -1.7371185 3.219628 -0.8629339 1.4691132 2.669165 3.2805212 1.9489536	(4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid.
25201623	-0.5831707 2.1607041 1.0382911 -3.40587 0.15313478 -4.7831974 -2.7956247 2.96527 -0.4311143 1.2894734 4.215173 -4.9733224 -0.24957407 2.7360046 -0.5741796 -2.254009 -1.6308159 0.5023864 -4.2223105 2.4936278 -5.755451 -1.9438446 -5.631529 -3.0316827 -0.86676705 1.6305076 0.3055346 1.8837262 -0.38511956 -4.155102 0.6330164 -2.645306 0.60453427 1.0480363 2.299522 0.44216228 1.8936065 1.9805472 1.017915 1.8476204 -1.7720778 -2.683216 -0.51697344 -0.10383612 -3.2056754 1.0833116 1.9527086 -0.28885517 -0.3852895 1.1666167 4.435916 -0.7084896 2.1370442 2.6885705 1.4669017 -1.5913506 1.218538 -2.5780065 -3.2218647 -0.77022064 -0.15291242 -1.3538924 1.7555107 1.087436 -2.4182909 1.4628284 0.3037858 -0.92706907 0.8418337 1.2040659 -0.3907826 0.7688419 -2.6434047 -1.439705 -2.7935443 0.70192635 -2.8432593 0.2959749 1.2217329 3.940451 -0.8756873 -1.7859701 0.98926526 2.471842 0.061400358 -0.8999897 3.4271488 2.4768715 0.84083074 -0.3300063 -1.6720178 -0.18939467 0.3905145 -0.5472526 -2.7458925 1.8038929 -0.0732306 0.4435842 -2.493942 -0.333936 0.08622829 0.002817057 -2.9135454 -0.9788098 0.31918755 -1.5087438 1.9594735 -1.8404273 -0.8636119 3.2306457 -0.6052538 -2.5910933 -2.3838627 -0.29790407 3.4848642 -1.2329565 2.8663697 0.984344 3.8512678 2.011486 3.3863301 -1.3783636 -3.5380204 0.55464566 2.169436 -3.1431518 5.251227 4.0669246 1.492343 0.5874845 3.9727771 0.49811524 -4.499221 2.8455117 3.6947513 1.3539228 1.163367 -1.8121307 5.5285816 1.6360763 0.33061692 -0.3630824 2.1868813 3.9077826 5.261129 -4.0193634 0.39572218 3.7688277 -3.254426 0.72578126 2.5530777 0.40772274 -6.595968 -0.7853654 -0.2587104 -0.6523987 3.1479619 2.4984865 2.6316354 -1.2336631 -2.6032841 0.61238873 -3.8086357 -3.2536478 1.2082291 -5.7841134 5.673785 1.5795274 -2.4115305 1.4361405 -0.23685664 0.24700245 3.3339915 -1.68818 1.7037421 -2.4424305 3.186128 1.1290882 -0.854313 -3.2733922 4.659587 0.5562031 -0.4019967 -0.7265632 3.4002547 -1.8711603 -3.3049953 2.1397393 0.08245301 1.4668436 5.765853 2.2395167 -1.3485358 -2.1721888 -3.3245132 0.39969656 -2.3778396 -0.23587903 1.0220181 0.08998105 -0.34034744 -1.8048584 0.41874236 1.0990281 -0.4024224 1.2025809 2.7419026 -1.50438 3.0193832 2.2963305 0.62351376 0.83715653 0.4835223 3.2633805 0.84625125 2.4388876 -2.1078258 1.2455732 -0.4176008 -0.63095176 1.2072581 -2.8997846 -2.6874974 -0.46479177 -4.916583 -0.4959898 0.5289668 -1.9764001 -1.6243497 0.34471527 -1.2090442 3.7490473 -1.6233162 -1.5563233 2.0620522 -0.6014752 1.7168322 0.026298203 0.71058583 1.774738 2.3802228 -1.8605738 -2.8700044 -1.2068155 1.664147 -2.0774074 -0.22171533 1.1631476 -4.1565547 0.6462358 3.1198661 3.7991915 2.2114515 1.0477511 -2.1969333 0.7655126 1.8946455 -5.254819 1.3754317 -2.2992792 0.38068742 -1.3135616 -0.68407387 0.59153295 -1.0071771 0.8008371 0.68001163 1.1343403 2.8088608 0.78235334 -0.29384744 0.38500118 2.0811296 3.3507812 6.1559877 -3.1824071 2.4634876 0.3438868 -3.812021 -1.592795 -1.3498031 -1.2831802 -3.5389628 1.4061941 3.2312717 -1.5959069 -0.024309482 -0.08567099 1.3495023 -0.95784366 4.8900924 0.81136954 2.896719 -4.147259 -0.7734866 -3.2262435 -1.1119955 1.3770367 1.6741886 0.75749046	1-methylhistidine zwitterion is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 1-methylhistidine; major species at pH 7.3. It has a role as a human urinary metabolite. It is a tautomer of a 1-methylhistidine.
20848988	7.126419 5.9595256 -0.50335115 -4.046094 -4.792142 -9.292627 -4.312818 1.4862657 2.763098 9.37651 5.451569 -7.554122 -2.9799337 9.150731 0.84074354 1.107826 10.238224 -3.952035 -12.040081 6.399219 -8.585527 -11.132986 -8.864117 -3.3429327 -10.005722 4.5972753 3.9742234 15.511578 -0.49573714 -7.908 0.087721735 0.75756836 -1.3306735 8.591104 13.26395 -0.69363844 -2.6508887 6.344267 -6.0811696 1.9016118 -8.236063 0.07208598 9.822039 -0.25405744 -4.344739 -1.7015411 2.5575461 0.44888863 -1.9196973 7.8075953 6.368939 -4.904134 8.010658 -1.378128 5.676189 5.227093 0.39430854 6.542483 -2.2044594 -1.0851094 7.5083175 -8.211687 -2.0606308 12.055399 -4.9060135 -3.6555257 3.6161265 5.8829308 2.5852857 -7.069984 -4.6833844 5.187088 -9.183229 0.8586278 2.6340156 -6.2812066 -6.049244 7.959895 3.1846652 3.914237 -4.333019 -3.5845635 -2.2558084 8.284463 2.456832 -8.168562 6.5374136 -2.5699484 11.585644 -4.500371 4.409321 -0.45837468 -2.9053555 2.0360436 -4.066359 5.0975356 1.0010203 1.3838001 -3.988467 -3.959979 3.1882517 -7.120117 -10.328277 -0.37459487 6.90563 5.1231756 -8.955752 -6.4469028 -5.652497 9.295522 -10.34367 2.3973172 6.500038 -0.5341817 8.52094 -7.71124 -0.20561308 0.9616703 7.82036 8.057788 6.1934657 2.183408 -6.559477 -2.4626765 6.404491 -12.918482 11.526925 5.995014 -7.3453183 7.977952 4.568183 2.3960865 -10.798409 4.066714 10.2348585 1.5685897 6.9951005 2.8012898 10.723457 8.220204 -7.1521916 1.5547082 1.7870047 5.1364717 4.5477347 -4.4523873 -7.843804 7.921807 -6.590062 1.2890892 -1.0040153 -0.9145056 -9.032059 1.0612913 4.219998 -2.3539407 10.007133 6.110316 9.220568 -3.5915353 -12.004195 1.3064632 -7.4419246 -5.0126886 -11.489184 -3.8009393 12.21266 4.412425 -8.779895 -2.7788477 -0.51644707 5.545486 1.9658822 2.846341 -3.0750437 -3.3459842 3.3898408 12.05907 -2.4899895 0.7015244 -2.2388144 5.8019905 -7.684634 1.660611 4.876142 -0.044356126 -0.590598 -2.8825228 3.992894 5.1838007 8.86221 9.08726 4.169905 -6.200873 1.5213208 4.902039 6.376298 2.4808536 3.1195621 4.51272 3.517407 2.2113497 7.125828 8.808249 5.3678703 3.6857877 3.4986796 -0.43637216 2.9715607 7.236752 1.5269564 -1.9166542 -7.931157 -6.2071824 0.6532576 3.714168 0.4696494 -4.103936 -0.12954757 -1.6386116 3.2866406 -7.255234 -4.0298367 3.045368 -1.849645 -8.970785 -6.6020455 1.8617386 -0.8748928 6.058774 2.1250339 -0.95743394 2.223706 1.2457643 1.7821537 3.4504197 7.8150725 0.23022859 -1.5927303 -8.163971 -6.0823936 -1.1008332 -4.400204 2.3863738 -2.5564017 -0.5405439 -1.92169 4.3926253 -2.7613654 -6.5783815 5.47208 1.3857397 -4.826686 4.2046075 1.4838117 8.809139 6.1672506 -6.0318007 -1.7588274 3.716247 -5.458129 0.17796886 -2.8871403 1.0622689 -3.3313565 -2.6508813 2.366822 -3.1655238 6.89945 -1.8083225 -2.6302989 -1.5634359 -1.0789133 5.0915303 10.792781 1.8214792 0.06565529 -4.07029 -2.445612 -5.8905783 -6.803198 -3.7974825 2.1169624 -0.86105204 2.2134855 -9.599769 -11.724088 -3.7890084 10.528361 3.3767757 3.8420537 -2.915407 15.537561 -0.43942147 -4.7018027 -14.317761 1.7748808 -2.3676233 4.701095 5.3653936	Allocholate is a bile acid anion that is the conjugate base of allocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an allocholic acid.
62330	-1.8334222 6.4863267 -9.760672 -3.5198402 0.3065337 -7.8515735 -12.985643 2.550691 -9.011087 8.5738945 10.406981 -14.296059 3.8386939 13.728153 8.26203 -0.5846846 6.711015 -1.7532198 -18.8122 6.4482903 -5.147209 -0.9402494 2.6857226 -6.5169697 2.621329 -3.6109776 -2.4438672 10.085929 -5.3282914 -10.276973 -3.6609595 1.15081 3.682733 4.139971 -4.025813 7.1550765 1.1667783 2.9665725 1.2692753 0.6537853 -3.6202443 6.0529 -0.17035124 -4.615653 -1.9533508 -3.9156353 13.378086 -8.554827 -3.2714248 5.7229366 8.457829 0.53578615 2.996894 4.3485327 -0.46673155 -2.4989142 -10.027777 -6.9767423 -7.2239947 0.9801998 2.6247838 -1.3993647 -0.67072743 -0.6700866 -3.5099463 3.4393299 -1.2488782 4.071104 -4.197098 4.2366776 3.0635223 0.6786026 -4.839695 1.5556009 -2.7051854 -3.9857671 -7.236321 5.640126 13.191709 13.844834 3.8248982 -7.884499 -0.67132246 3.8502305 -5.856553 -1.8787985 3.200808 -2.8206136 10.270937 -3.1296477 -1.219014 -7.8507023 -3.8687694 1.8966744 3.1589355 3.931666 2.7321117 -2.4797268 -8.54603 1.2177131 -6.960423 -5.5525403 -8.976501 -2.6848955 9.917239 -0.82335013 2.9131923 -8.717094 3.8371046 0.628947 -8.354768 -0.7075209 -7.9746222 -4.0085883 10.352866 -5.537513 7.767032 0.48103338 -1.5891902 7.5454555 2.1043625 -3.320877 -6.218364 -5.5728784 13.24167 -6.5953007 3.6740308 10.339144 2.2789147 4.7540703 6.5980434 1.0863253 -9.180623 1.3492968 3.78292 -0.05504045 -5.1073174 -11.613182 0.73692364 8.507615 -6.406326 -2.230186 -1.8389828 3.136297 17.602486 -7.416941 -3.9519305 2.6693769 -11.34362 0.9607307 13.916029 -9.623115 -15.918058 1.577082 -1.8601224 0.18153808 3.973094 1.4958813 -0.67432773 -9.113718 -0.98684645 -2.2209966 -7.484756 -1.7958076 11.495489 -2.9449804 13.706425 6.2956734 -3.3557575 -8.059851 0.055818684 -1.2790847 10.121128 -0.2909863 5.351298 -3.316304 10.3609495 0.3052382 -10.18906 -1.437514 12.317985 0.6294111 -6.3596106 -4.735262 5.0613923 2.8728387 -12.172606 4.292156 -3.4433231 -0.17426811 12.921643 -3.0876005 0.079389215 -3.8969696 -11.780896 -2.8428292 3.1506557 -1.0291901 -1.1811515 -4.7896304 0.30690852 -18.404295 1.9991688 2.974894 3.2128146 2.835164 1.2378881 -5.0301642 13.735713 4.062591 -5.7343297 15.1334 3.781093 5.0143027 5.6832323 3.7742617 -2.8583548 8.624132 -1.2485548 -7.621888 0.9252277 -16.62231 -7.154519 -5.7189336 -11.632671 2.538967 14.257755 -5.8767734 2.9042063 -6.9319334 5.7709117 15.566476 2.3246038 -2.611876 -6.3993297 2.2080164 -7.759182 0.4556006 2.5276217 -3.2025104 2.7409675 -11.695202 -3.4479218 1.4016331 -3.228168 -4.281937 7.986318 -1.5413995 -3.9141483 8.554591 -1.3556368 10.516876 7.16425 -1.9531132 -8.108525 2.0917442 3.039945 -6.492271 2.0805683 -8.550137 0.8713322 -4.806508 -8.859336 5.024963 -12.906309 -0.6915222 -5.0119405 3.4729528 -1.9971603 9.103203 1.4801048 -3.424736 0.21413618 14.996839 12.556484 -10.619089 7.0815434 11.539491 4.563292 0.5396532 -11.904166 -15.496687 -7.1866937 9.8422985 8.597263 -6.9361167 10.815497 -0.30536133 5.5816655 0.9096823 -0.3507383 0.31957594 9.766808 -4.742256 2.9828267 -4.9167867 2.2761526 4.3773603 1.9211233 5.149334	Sudan IV is a bis(azo) compound that is 2-naphthol substituted at position 1 by a {2-methyl-4-[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is a bis(azo) compound, a member of naphthols and a member of azobenzenes. It derives from a 2-naphthol.
25112179	4.733195 7.921346 -0.81160784 -2.1816578 -3.8594081 -6.0929384 -10.502329 -3.2976685 -0.29112953 3.3774488 9.644863 -7.2536483 2.3452423 12.505642 4.6362524 1.9345721 10.321667 3.5509684 -6.971352 6.9893093 -1.6750655 -2.5630105 -2.6814742 -4.352585 -2.9119086 -2.2322273 -1.7386967 10.578917 -4.138583 -3.6051302 1.6516231 -3.4473128 0.41080552 7.2295384 3.0297632 0.72016823 -0.4586346 6.4374995 -0.48600867 -1.8695673 -3.0481634 2.92446 5.7125993 -8.24864 3.3871198 -6.307585 3.1809049 -4.001556 -0.3475263 1.9430043 8.9896965 -5.567068 2.967905 3.5883622 -2.3314145 3.9928398 -3.2061086 -0.46262842 -4.457428 -1.4217592 2.738712 -4.5732627 -6.7022924 11.116319 0.42603004 -5.3946958 -0.009792782 3.4364767 0.56496954 2.3294845 -2.4772098 -0.07605175 -3.176609 -0.6713371 2.773894 -3.6438856 -4.0137053 13.281809 8.94401 10.780345 1.4403075 -5.120642 -1.0605514 8.170945 2.5014296 -6.707565 -0.35527426 -4.508616 13.14862 -4.790875 0.7859902 -0.66416943 -1.8750501 1.2910069 -1.1216578 7.606664 -1.0340929 1.6964893 -4.725415 -1.2911069 -0.70617163 -9.544613 -8.127749 -1.1884847 4.184134 3.4899867 1.913399 -12.88474 -2.6292963 6.855735 -2.4366026 -2.1175892 -2.9641976 0.49920952 11.508275 -1.8340858 0.15458047 -1.5215609 4.1981125 3.828903 3.6241345 -0.69566774 -6.901504 -0.13220073 11.596229 -11.619301 9.975657 3.1956632 1.578007 7.5047445 2.4669094 -1.0322313 -11.733391 3.1112275 11.055113 5.964348 0.9409358 1.6436715 5.391475 9.441903 -4.515631 -1.5073481 -1.0317165 -0.20953727 5.471256 -5.3003416 -5.6344543 4.2343597 -2.1760867 3.7801898 1.9016187 0.6355598 -12.250029 1.4928601 -0.69845456 2.2369552 4.741323 3.798536 4.493019 -4.7049146 -4.908142 -0.58661085 -6.777596 -2.4204884 1.8280042 -3.7439249 11.652743 5.778112 -8.581173 -3.382401 0.15411918 4.9874916 4.477123 -1.2669202 1.9674765 -0.6293458 1.9841611 6.505149 -4.312549 4.510032 1.2955495 0.50640124 -7.718197 -3.6943493 6.477723 -5.6481524 -9.631201 7.680214 -0.03288015 4.0180645 7.5428224 1.6046057 1.9116812 -3.5197105 -3.3465986 0.00020223856 8.364524 -3.8595638 1.4114261 1.8534741 4.252818 -3.9589262 3.350181 5.0814295 3.2750225 3.662462 4.065425 -1.5674927 4.080774 7.534643 -1.4544988 3.6754057 0.9041093 -3.696816 5.8867426 -0.9114976 -1.5779347 -0.35094824 0.27478352 0.17926715 8.809198 -9.92397 -2.9720855 -3.6909602 -7.0568004 -6.420096 3.9028838 -3.3875306 2.9580765 -2.4463298 5.473202 7.5837026 3.0215943 -5.3649116 1.4671763 4.041042 -0.08392565 1.8666903 -1.6110843 -4.2578797 1.3580849 -5.2027435 -5.830192 1.8054804 -5.6208324 -5.3806753 2.2912955 3.5714912 -3.7630444 -0.9595743 4.7792625 5.237735 3.7117524 -2.5858753 -0.99307525 3.24893 1.6114504 -5.7356277 2.2114348 -5.856697 -3.2337909 -3.0101953 -7.804937 1.4662757 -7.1057196 -2.8548827 -2.0457006 -1.1861871 3.4538047 1.987723 3.3490996 -3.9458437 -1.1713611 11.97627 8.157497 -6.1059976 1.8029609 4.9584546 -2.8154593 -4.3504567 -12.281667 -5.9674954 -9.742308 5.537148 5.997265 -4.115085 0.6370726 -0.36772805 4.5230336 -2.5301795 2.1814632 1.7409552 13.523167 -1.4153829 1.9556228 -6.9585457 2.4823134 -5.6585584 0.80920553 8.494821	Jerantinine A is an indole alkaloid that is tabersonine substituted by hydroxy group at position 10 and a methoxy group at position 11. Isolated from Tabernaemontana corymbosa and Hazunta modesta, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an indole alkaloid, an alkaloid ester, a member of phenols, an aromatic ether, a methyl ester and an organic heteropentacyclic compound. It derives from a tabersonine.
440899	-0.3803861 3.5348437 -0.8734265 -2.243252 -0.737396 -1.9090127 -3.0385237 2.5842807 -0.07465325 1.7418971 4.2765055 -3.9508338 1.4014169 8.045354 2.331213 -1.6648653 4.0250254 -0.047241192 -7.4717855 2.2142599 -2.4385288 -2.99556 -1.4361384 -3.1029673 -2.103786 -0.20892775 1.2678092 5.7872953 -2.1611698 -1.7145354 0.31306902 -0.19214742 2.1490467 2.1534917 3.0932832 4.1321654 2.0307467 2.0441768 0.20390895 -0.12777963 -1.062079 -1.4389102 -0.45619208 -2.9769735 -1.0362153 1.1570784 4.305089 -2.0563889 1.3320825 2.0793698 2.3333035 -1.2564178 2.3674629 2.229823 0.31901145 0.59612787 -2.5226314 -2.0142958 -2.4874403 -1.2039986 -1.2651942 -1.4547411 0.37163708 1.9160988 -1.3519808 0.6110143 -0.20907472 1.9310248 -0.12611856 -0.343604 1.271659 0.007677354 -1.9667319 -1.3452384 -1.4313725 -0.4310918 -3.4916172 4.1291327 4.0715275 3.9387712 -0.043458976 -2.2908998 1.3163916 0.42619827 -0.6715157 0.34924746 0.51192236 -0.7492384 3.7367942 -2.362131 -2.487025 -0.94947684 1.2547148 -0.99090356 0.004984185 1.2034876 1.0779766 1.5383818 -2.3680701 -0.033402476 1.0745353 -3.5289583 -3.8493683 -1.3550771 0.6506958 -0.071713105 0.6638602 -0.05398888 1.6281732 -0.81656957 -2.2470956 -0.22088291 -2.0690913 -3.3316922 2.1526396 -2.3962774 0.7385845 0.8698592 1.5938201 4.5487757 3.0953934 0.40611628 -3.3923695 -1.2835792 3.0278378 -4.3220596 4.8781314 0.8250233 -0.74777716 1.4990882 2.447434 0.92782384 -4.9145684 0.7792167 5.5226393 2.247772 0.71322507 -2.444913 5.4433556 5.4914865 -2.0848649 -0.39050612 -1.0073308 3.1118307 3.9720118 -5.197982 -1.6854954 2.306174 -4.6603556 0.29249138 3.724178 -0.8234045 -8.241232 0.16482143 -1.0999529 -0.29432705 3.4641082 1.8510116 2.3193328 -3.5827672 -2.2867663 2.759999 -1.9308379 -2.1361282 3.1314387 -2.475194 4.8191733 2.2208338 -0.15002625 -0.78880244 -0.3908422 0.82046807 3.5693498 -1.8569756 -0.6216954 -0.5095382 2.055163 0.62583965 -0.36019605 0.2771631 1.866015 -1.6776978 -2.779301 -2.1259346 2.2182972 -2.8240085 -2.1304288 1.4936504 -0.20899847 -0.43101445 4.2869196 2.0099454 0.28693023 0.013852 -1.3432264 0.019924156 -0.98321325 -2.932027 0.1177335 -0.56616026 1.2229365 -3.2383335 1.4361181 2.102666 -0.85695344 2.2064214 0.5816488 -0.88264877 4.660318 2.3336768 0.09989993 3.9668365 2.0775893 0.90291816 0.87588006 -0.7109243 1.1142182 2.4638937 0.4979513 -1.3644251 -0.4482876 -2.7865412 -3.5207272 1.2934854 -2.6363285 -0.87373906 3.312705 -2.38278 0.93380827 -3.4559548 -0.030068249 3.0424387 0.8796433 -1.7241375 -0.013367265 -0.29009652 -0.99211395 -1.0397369 0.7658913 -0.06554514 -0.41470417 -3.1774204 -1.7086805 -0.8975417 2.3351233 0.5768497 1.1212848 1.734337 -0.31421733 1.1735127 0.6889228 2.3587875 2.3043087 -0.10221693 -1.5656965 -2.1839917 2.1388106 -3.8598053 0.37332782 -2.1417851 -0.32309526 -3.534472 -2.4026968 0.9394028 -3.3324337 1.130994 1.1880131 1.0108823 0.6528703 2.022636 1.1884298 0.2843505 1.2552255 3.479921 3.6226227 -1.7033334 2.3704672 2.4962108 1.1156132 -0.42154536 -4.2204432 -1.5430523 -3.2688692 2.4847078 3.3691473 -3.2870862 1.3339038 0.22836639 2.2363312 0.46168184 0.84403896 0.77635026 3.1767104 -0.6459377 0.44027442 -1.9713343 0.43121234 1.197715 0.7635089 0.7516658	Isopyridoxal is a pyridinecarbaldehyde that is pyridine-5-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 4 respectively. It has a role as a metabolite. It is a hydroxymethylpyridine, a monohydroxypyridine, a member of methylpyridines and a pyridinecarbaldehyde.
135398670	-2.7011192 5.7010407 -2.0996246 1.4862069 1.8008778 -7.616989 -4.298683 3.5038655 3.4897933 3.001063 -0.16103455 -4.648134 -0.24263313 8.258179 4.088768 -0.5079362 2.6658947 -0.18260267 -13.421988 5.4996376 -5.463552 -7.413227 -4.1257763 -4.267022 -2.6489546 0.8042353 0.14953652 4.043389 -0.4869595 -3.846024 -0.013781078 -1.672829 4.3813033 6.051769 7.1545725 3.874151 0.4077447 4.237853 0.6559486 -0.66294765 -0.76396334 0.4060881 -0.2599777 -2.9273 -2.4149108 -1.5242239 3.2390904 0.84706044 0.4752821 6.3473105 5.4000106 -1.5380204 5.130365 1.8536431 2.6231606 -3.0564713 -0.515966 -2.8243368 -4.281431 -2.6943035 0.37300783 -0.9176593 1.9164041 1.9450077 -3.9971843 0.522661 -1.5439845 6.1449966 -2.3578386 -0.61947715 0.67784107 3.7915764 -5.9359293 -2.0742104 -1.0460322 -0.7967787 -4.3228755 5.438214 4.247392 6.2258377 -1.516896 -3.9928596 1.5220058 3.701521 -0.9779684 -1.3123293 5.1251717 0.22401905 3.87037 -3.2118435 -1.4890639 -0.7279289 0.55348927 1.1594756 -0.94502664 0.6101343 0.5288894 -0.5054926 -3.9126554 -1.8091307 -0.5971645 -1.4984994 -8.597594 -0.9099232 8.000457 -1.5273651 4.7461853 -1.2145112 -0.4398873 1.5020152 -3.1910336 -2.9852679 -1.4620055 -2.5689583 9.204103 -5.3500853 4.265543 1.969526 4.8671827 6.7196884 4.7581353 -1.6651201 -8.48441 -2.1693358 6.2690682 -5.4276896 10.181555 2.7078617 -3.1307724 7.3338604 6.9984374 2.8109882 -8.324748 5.4948144 12.553454 1.7405391 1.2758168 -2.6975079 6.649306 10.532136 -1.0376534 -3.6101508 0.71190226 5.9356184 9.195148 -1.761148 -2.7513256 5.3189893 -9.133716 1.8018523 6.7865396 0.71154034 -13.462675 0.20156434 -2.1594746 -0.35625666 11.018952 1.1618744 4.0615005 -7.1980805 -4.1632633 0.27578002 -6.798708 -3.5659199 5.2101326 -6.582119 9.721425 4.178814 -3.7577703 -1.9374368 -1.0552539 0.21774751 6.1359706 -3.6555078 3.405701 -1.0184656 2.5012298 2.5691142 0.40990883 1.2067678 2.5450096 -1.6025175 -1.4661992 -2.07267 6.841145 -5.1618323 -2.836375 0.66600555 1.160908 -1.2812638 9.097344 1.881107 -1.7929071 0.52680844 -4.696615 2.1929023 1.2320602 -1.4286813 -1.1710091 -1.104444 3.1823092 -8.682976 4.639329 3.774133 0.93036836 3.0282576 2.0948997 -3.4841363 5.3332167 3.839744 -0.20849068 7.480287 1.6408031 2.1104212 3.749304 3.1630595 -1.4462779 3.6137686 -2.0956435 -5.6903486 -0.17285681 -9.268998 -3.2642581 0.8415109 -6.122399 -4.8080907 0.05790086 -5.2077417 2.9582918 -3.492651 -1.1995068 4.420921 0.17574522 -0.6519426 -2.0886302 0.4054071 4.908404 -0.40396497 1.2647711 -0.784108 0.73630077 -6.4346642 -4.2183604 -0.4341709 1.9637969 -2.0465634 2.394294 -1.2286105 -1.2458313 0.48837894 4.1269975 2.5759065 0.035927102 3.8680305 -0.6098402 2.6783571 4.082649 -10.261885 0.37692174 -1.7780443 -3.3949292 -3.3629467 -4.7528315 2.5389838 -5.2278533 -0.7347881 2.543276 0.8962651 1.994108 2.3624704 1.3813527 2.538233 -0.81032133 3.7794578 7.71392 -0.8900299 4.498315 -0.7077277 1.2083871 -1.5141472 -1.8033916 -4.300234 -1.7770466 2.7652967 4.513809 -5.980347 -0.9711081 0.64820635 3.587628 -1.6763089 0.36522305 -2.375517 8.331865 -2.0531814 -0.28282022 -5.804914 1.7633466 -0.79642457 0.64281994 2.114367	Queuine is a pyrrolopyrimidine. It has a role as an Escherichia coli metabolite. It is a conjugate base of a queuine(1+).
71306355	-1.0560733 5.4729733 -3.1620822 -3.9584813 -0.115111336 -4.665442 -6.594852 2.7022219 -2.996775 1.1782209 4.7257595 -7.5036545 0.64849913 7.328803 0.7303626 -2.206655 0.69290096 0.47460368 -8.948702 4.1726513 -5.364598 -1.2329248 -1.2341415 -5.9345083 -1.468364 -0.41302422 -1.047176 5.8256474 -2.1429844 -4.434618 -0.366255 -0.8264214 2.413043 5.4592967 1.9941517 5.260937 2.361205 1.4507761 0.17376594 0.5639691 -1.9974827 0.5903704 0.5021602 -3.2701926 -4.660705 -1.5900284 6.4138265 -3.592497 0.106814906 2.185152 5.1847205 1.529302 3.5040462 3.956497 -0.33444244 0.48294455 -1.0361042 -4.249666 -3.9480572 -1.6435039 -0.7801428 -2.825211 1.0822135 4.3859324 -2.326172 0.75452524 0.62319416 1.9134257 -1.9240412 3.0161831 1.2310355 3.0019495 -2.8179078 -1.4203017 -2.164381 -0.29356927 -2.727346 4.738463 5.7548556 6.227219 1.4506202 -3.1663811 1.5223937 1.8772498 -1.0324876 -1.4473298 0.43151987 1.3697393 6.9741154 -3.6470742 -3.4321268 -5.6673303 0.8945068 0.3983323 0.18705714 3.8839545 -1.3881762 0.7494349 -4.483712 1.4795187 -0.33058703 -3.5898874 -4.840315 -2.086809 1.2941002 -0.014558844 -0.7706005 -0.08438205 -0.70721245 3.3607137 -1.9849544 -4.377533 -5.294155 -4.616788 4.061614 -2.897265 3.374683 3.3299146 0.8660296 5.2723584 2.125681 -2.1650226 -4.8331466 0.24104276 4.1817865 -3.4897768 6.6358767 5.175347 0.0276554 1.3800875 5.624348 -0.40942383 -8.058785 2.0670044 6.534627 1.83373 -0.8417633 -0.9875669 5.858815 3.1298776 -1.5227858 -0.5469898 -1.1075915 3.1787746 6.4235897 -7.450719 -4.006114 3.8135977 -5.6915 0.9476201 5.594227 -4.05974 -9.778669 1.8142153 -1.0156747 -1.5843073 3.4937027 2.448191 1.3444303 -5.370201 -1.0472116 -1.0152695 -5.137989 -3.139752 2.2997763 -4.525492 9.943316 3.351071 -1.0663509 -0.15517858 -0.74500453 -0.6399001 6.140281 -1.050111 1.9356124 -2.7660675 4.2036524 0.08912213 -3.589052 -0.9922767 5.678674 -0.96961087 -2.572821 -0.978068 5.1202216 0.69280213 -5.306226 3.7499166 -1.1917868 0.8665329 8.883196 0.7286019 -0.91572714 -3.5388155 -2.6190915 -1.5708208 0.7462427 -1.0223106 0.52899384 -1.3171475 2.2404397 -5.267437 0.8837645 2.2387714 -0.10151547 2.4257898 0.6412612 -2.2239628 6.3755107 1.4709977 -0.52411115 5.262121 3.421024 3.7832456 4.533291 2.8127143 -1.7072895 1.939534 -0.84424186 -1.3295641 1.5448072 -8.900921 -5.4410286 -0.8283752 -6.9986954 1.0795729 4.0218935 -4.322853 0.5703845 -1.5614246 1.9501847 6.3374314 0.79596865 -3.0173147 0.28185868 0.20710544 0.9089627 0.9723588 0.51166093 0.6951164 -0.063917056 -4.5522985 -2.6860356 1.5223066 -0.43370584 -2.2162 3.4715023 0.84069186 -4.189835 -0.0035853684 3.59335 3.5203981 3.5903845 -0.5039739 -3.5303364 -1.1307662 3.8540778 -1.7815784 -0.016854912 -5.115078 -0.028519869 -1.7232158 -5.1556096 4.4402614 -5.027129 0.567777 -0.8414455 0.17467359 0.9394488 2.6981742 1.0394952 -1.2463682 1.4388955 6.0641794 9.016148 -4.0789533 2.9259963 3.0307753 -2.656872 -1.6726463 -5.523237 -3.234037 -1.6798931 5.056372 2.3266945 -0.573179 1.9043493 -1.01079 2.87701 -1.7164059 3.1962616 1.271577 4.9325786 -5.887452 1.0847247 -4.0356045 0.06853835 3.0703971 0.6688869 2.2540154	DAS734 is a member of the class of triazoles that is 1H-triazole that is substituted at positions 1, 3 and 5 by isopropyl, carboxymethyl and p-chlorophenyl groups, respectively. It has been found to produced bleaching of new growth on a variety of dicotyledonous weeds and is a potent inhibitor of Arabidopsis (Arabidopsis thaliana) seedling growth. It has a role as a plant growth retardant and a herbicide. It is an organochlorine compound, a member of triazoles and a monocarboxylic acid.
16054	-2.2966738 1.6390905 -0.8695551 -0.37304455 1.9419544 -4.5427475 -2.5934527 1.2769448 -2.0181499 0.4517953 1.8518376 -2.811331 2.0643435 4.1016297 3.3749354 -0.088593945 1.317575 1.3238337 -4.6583385 2.7370768 -2.5144403 -1.5698774 1.0388478 -3.1266532 0.83378375 -0.7311338 -1.317932 3.1330109 -2.0608723 -1.4950182 -1.4054623 -0.9950411 2.1674628 1.2118618 -0.3252247 2.0500133 1.1763508 1.0281745 -0.12794185 0.2859383 -0.31497145 1.1487755 0.7114037 -2.1670642 0.045785435 -1.2909842 4.6004953 -1.29532 0.108252905 2.2695134 2.696263 0.29018947 1.7045871 1.0296967 -1.632079 -0.94674647 -3.0085158 -2.9545295 -2.2783484 0.15366843 -2.2862043 0.07980352 -0.25582218 -0.024020232 -1.0666885 0.25133315 -1.4633913 0.23078273 -0.8935109 0.8165256 0.62319803 1.9408294 0.33068115 0.20906907 -1.2725961 -0.9099647 -2.8286629 2.8666239 2.9866269 3.9872532 2.261655 -0.79446495 0.6165308 -0.1781177 -1.4709059 -0.24151838 1.4809928 -1.3627156 2.9573593 -1.2364627 -0.97481465 -3.0795765 -0.9639383 0.380013 0.7718465 0.7140075 -0.60110956 0.10251042 -4.414257 -0.3321517 -2.382488 -2.2499726 -2.9642372 -1.5269786 3.27472 0.03174725 0.90456134 -3.1501222 0.42566258 0.58569837 -1.0972315 -3.0449452 -1.477468 -0.6654431 4.55626 -2.7223835 2.9033835 -0.41469064 0.9676998 3.4863095 0.95337147 -0.5942598 -3.4406366 -1.0125347 4.7410913 -3.1506298 1.9339001 3.3069608 0.47244334 1.1864065 2.629005 -0.06852717 -3.933669 -0.40009344 4.1671605 2.5762777 -1.3003125 -3.6212926 0.84889764 3.9785507 -1.7591051 -0.2741081 0.23793119 2.6845052 5.5568595 -2.402057 -0.32028282 0.027078569 -3.723339 1.8007839 4.6626678 -1.1496564 -7.4619884 0.68577534 -1.1120834 0.036149614 2.3243015 -0.78611904 0.112527564 -4.620689 0.38068378 0.24631077 -1.2843175 -1.857381 3.340574 -2.5534902 4.154677 1.4880141 -0.7211592 -2.4486058 -1.367691 -0.70310843 2.954556 -1.140003 2.358269 -1.8483171 1.0750582 -0.4836278 -2.04623 0.6364547 4.768441 -1.0936983 -2.801444 -1.125103 3.3004625 -1.249036 -3.877443 1.4036982 -1.4953856 0.2909339 5.472132 -1.1826215 -0.41155815 -0.56255066 -3.6917462 -0.13079381 3.0259533 -1.073047 -1.4263406 -1.7275906 1.6499586 -6.163073 2.1048386 0.65186375 -0.31318587 0.9474324 0.3654118 -0.79195523 3.6137257 2.3927875 -0.7708605 4.452001 0.55527157 -0.15935865 3.636301 0.7788406 -1.1268551 2.039335 -1.3580258 -2.1785362 1.2357367 -4.831415 -3.270909 -2.5817978 -3.8810847 0.28712794 2.3946478 -1.7924811 1.3955384 -2.2475817 0.786356 4.3978996 1.7878524 -1.1864673 -1.9530764 -0.27656078 -1.0926422 1.0088632 1.317144 -0.80969006 1.0549793 -2.8452103 -2.07501 -0.10096732 -0.08063025 -1.8495034 1.4128236 0.4275623 -1.7285115 2.0404668 1.2058418 3.3348432 1.1212928 -0.071866676 -3.1894853 0.2010511 1.7935147 -3.4177403 0.42717513 -2.7755773 -0.71470803 -1.2311007 -3.6080706 1.9285487 -4.7390575 -0.37643433 -0.4502018 0.49421936 0.54678094 2.2647662 1.3544383 -0.80944383 -0.16834357 5.414883 5.330125 -2.305512 3.091045 2.8903909 0.23082998 -1.095696 -2.9810166 -4.486968 -2.8852499 3.8761895 1.8877107 -2.9752374 1.8825197 -0.4719866 3.268782 -0.6087438 0.94011265 0.96778435 3.3743184 -1.4115385 0.9529929 -1.3870142 0.69868165 -0.9031772 1.4543366 1.2853547	5-hydroxyindole is a member of the class of hydroxyindoles that is 1H-indole in which the hydrogen at position 5 has been replaced by a hydroxy group. It has a role as a human metabolite.
25154714	1.3422654 14.681529 -4.352055 -13.034288 -3.6310935 -17.409658 -14.91862 2.8989077 -7.89019 1.9292341 12.628796 -18.26421 1.778092 16.334187 2.1568942 -4.02259 6.76471 1.7540283 -15.184363 13.4960575 -14.462515 -0.14765476 -7.863501 -14.458766 -8.839702 -3.5604556 2.4129314 18.66751 -7.368984 -7.1269016 3.6638947 0.21100289 3.2029352 13.7328005 9.205037 7.686548 1.9036236 2.52294 2.0525796 3.306553 -3.066313 4.9940114 2.4342635 -3.6882854 -7.8294597 -7.3567715 13.399154 -5.9915957 0.33815968 7.0407104 14.691471 -0.5239627 1.4317484 6.790109 -0.4298278 -0.020338684 3.4046657 -4.9153566 -11.074875 -4.5664062 -2.497071 -6.2124047 1.1746594 11.943745 -7.7933216 6.3880877 0.17632411 6.828005 1.2041888 4.254506 -3.3859353 12.178643 -9.960995 -5.1791677 -4.1256204 -2.3970027 -15.171291 15.556908 10.632386 20.581148 -6.641653 -9.119121 -0.41747993 13.555955 4.205972 -8.909057 2.6868274 -2.5721607 22.142488 -9.532419 -6.7545853 -11.706322 -3.2895947 7.2285056 -1.97846 10.6552 -2.3953357 0.15872817 -11.743201 2.1536431 -2.7600589 -10.545409 -13.012606 -6.846426 11.4844265 -2.4054627 -6.2423353 -12.16545 -5.53885 15.318823 -9.126673 -11.254004 -9.721693 -0.71499455 16.669867 -10.782286 6.80818 8.485308 9.317432 13.168891 3.9232128 -1.8819356 -12.591034 -0.2334833 18.309711 -17.726934 24.302074 14.282949 2.5834107 5.68478 15.931388 3.1739423 -22.05979 13.385954 17.33722 3.2154415 -2.4010634 -3.703975 14.384068 12.157485 -3.8465667 -6.1044617 2.0795052 12.089525 17.679934 -14.982883 -6.292993 10.193651 -13.791258 2.7806468 8.958819 -3.5229206 -21.42109 4.263099 -3.0050623 -4.9731417 6.0571485 4.5499253 9.58598 -16.863451 -10.907696 -0.80548596 -14.651388 -10.115174 2.7695682 -16.329842 26.068386 9.124348 -6.523101 -3.522325 -7.9262257 1.8988101 12.49757 -1.6768216 2.968237 -8.116362 7.0760436 11.487152 -13.48525 -7.233556 14.5165825 -0.16828597 -6.100418 2.2111213 14.225308 -3.4745855 -10.599923 7.979417 -0.92555106 7.026067 21.74059 1.8359233 5.413184 -13.15677 -9.353426 -4.895354 6.922178 -0.992207 1.6446197 -0.4933958 8.439944 -11.115019 5.026375 8.202476 2.2066183 10.640512 7.659571 3.75652 12.068636 13.315311 4.1680245 5.774346 1.333176 7.1473436 11.594445 11.318908 -4.9004393 2.4152257 -3.1298862 -0.015549127 9.739568 -18.054224 -12.554483 -9.054583 -15.288767 -0.7727113 7.895285 -5.6750035 -5.3424206 0.3946591 -2.182954 11.429328 -4.1662774 -7.1331058 4.461281 6.2970266 -0.23930866 2.5413222 1.7903366 0.5044793 2.4549074 -10.288126 -9.592282 -0.7466717 -4.5282993 -7.692337 6.378215 0.7709921 -11.446072 3.1507814 12.112312 8.205747 9.673352 -0.4163225 -7.6934414 7.010154 9.868208 -10.33535 3.78214 -9.59726 -6.9645057 -6.7794094 -14.647194 10.102356 -12.10251 0.123134196 -5.1070523 4.04098 7.9725533 4.3767533 1.2430595 -3.709488 0.0287629 15.245111 22.998161 -13.563627 3.3906848 3.4217553 -6.650632 -5.9442387 -18.421673 -7.553183 -10.000776 13.420338 8.481623 -7.5265455 2.7314703 -2.1312478 9.993327 -6.7790504 10.999198 0.008404676 18.629742 -10.908703 -1.8615025 -15.378023 -2.0339897 -1.23173 0.9646621 10.5737095	Daclatasvir is a member of the class of biphenyls that is a potent inhibitor of nonstructural protein 5A and is used (as its hydrochloride salt) for treatment of hepatitis C. It has a role as a nonstructural protein 5A inhibitor and an antiviral drug. It is a member of biphenyls, a member of imidazoles, a carbamate ester, a carboxamide and a valine derivative. It is a conjugate base of a daclatasvir(2+).
146014732	-12.664187 31.961105 18.40511 -2.6794534 2.5915577 -88.85541 11.108778 -1.524438 54.38341 19.739187 -1.4076338 -22.629765 -42.885635 28.798729 24.20223 -14.839226 23.879381 -39.953026 -107.34745 51.976368 -26.36448 -67.01217 -51.276276 -23.074196 -41.233414 9.625434 12.12593 28.461567 6.927261 -27.750029 10.90121 -8.748617 13.6826935 40.381496 76.91242 -0.09150825 -23.495996 46.911037 11.775747 -0.13112307 -49.52788 19.249424 -9.082673 4.758714 -13.875432 0.42168444 -4.1480684 32.862247 -4.6149044 95.63562 33.04284 -14.761422 45.647247 8.124347 69.80586 0.38995278 -17.4661 43.567043 -17.806475 -11.003967 19.78386 -33.21955 4.663954 25.689657 -28.426506 -0.5788667 20.684782 17.74442 -3.2732317 -34.186394 2.9456253 21.218122 -46.785778 20.062546 -0.080379196 -29.936243 -78.00435 51.255863 -4.5458846 11.07422 -42.420452 -32.55504 -24.826984 13.645019 25.914516 -10.365599 41.254547 12.4638 37.248123 -16.093828 -5.6254506 -0.83228195 -1.5437518 16.16956 -8.349294 -23.375813 39.618446 13.334082 0.37624508 -16.781782 44.22223 -3.5587819 -62.405193 -2.4207027 39.7822 19.12462 -5.122797 5.479861 8.017951 23.795233 -33.146065 28.830032 16.979431 -9.69813 65.86516 -42.848236 -20.314062 23.67851 46.854202 37.317028 42.50595 16.342007 -52.17664 -15.893363 30.744894 -89.76943 74.03991 36.56979 -54.99295 37.227535 0.6844026 18.774231 -56.80543 75.84921 95.338196 21.036013 23.300394 -15.4476385 71.06767 62.436577 -38.50015 -0.622153 16.779966 20.58707 101.37564 -36.688606 -35.32885 74.8157 -57.655094 10.511131 39.879433 19.178484 -43.850258 18.138569 0.23705062 26.78779 82.85144 47.26322 90.318375 -19.27149 -84.13745 3.5331838 -40.638092 -2.6093183 27.543259 -12.512253 127.44253 35.480175 -50.852673 0.36387843 36.23431 50.682846 37.936684 -11.331984 -14.869166 1.8806658 60.445297 58.319332 -14.379354 -10.277228 -48.136013 11.282776 -44.125744 1.6859248 5.2117476 -16.190634 12.93535 -36.635284 16.196138 -4.350674 30.114443 24.337946 11.117049 30.697979 4.169972 33.36694 7.7491465 4.22574 10.215286 11.769326 3.826053 -7.45414 25.292446 61.909477 24.19369 -5.26246 -11.230757 2.8463037 -3.1661725 37.174503 9.063309 -12.821949 -34.72618 -19.005856 -23.208855 38.658585 -11.072624 0.9305833 22.659496 -26.975906 -10.602772 -3.40119 -3.4416168 43.14454 -19.245821 -42.857635 -44.264656 14.790839 20.420929 23.872059 0.13118482 12.228047 12.232344 5.440784 -9.910566 7.1927233 49.34057 -4.1242156 -63.658916 -28.336866 -13.473343 -5.780927 -0.6677469 -12.093687 37.42772 10.991087 7.5758367 -33.020874 -12.755774 -8.8183 15.251143 14.927823 -28.179499 24.821123 29.527388 38.06913 -0.034399033 -67.01812 -29.771282 16.00499 -31.990929 -30.452658 11.567725 -6.650045 9.8426 -19.909166 32.179115 26.327787 46.378582 -11.076235 4.7811356 3.1199942 6.5211115 4.7274127 69.978935 62.928516 -7.6918235 -30.898966 34.284557 29.706333 2.0000515 -13.0241165 9.824449 1.8841246 45.905643 -41.179863 -26.622776 -17.597979 55.274338 15.176847 24.068607 -26.870855 78.90116 -7.2394013 21.719828 -67.9712 -12.276926 -16.723984 38.294113 17.64095	Alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an amino oligosaccharide that is a undecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide, a glucosamine oligosaccharide and an alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc.
11954011	-1.2731743 3.8578398 -4.733959 -13.001981 -6.2134323 -6.2093763 -6.812918 7.3086905 -6.2958593 10.830378 10.158615 -9.763749 9.593743 7.308568 7.848735 -9.326806 7.7211623 1.1984255 -19.317913 -6.911891 -0.14726543 -8.822274 -4.458219 -16.096508 -3.1529276 -2.4076684 4.0481935 23.932219 -8.013546 -9.708663 -2.4917128 -1.6737081 5.6042514 4.197183 11.330515 8.7234125 0.37290943 7.1045403 1.2166402 0.56217366 6.7193666 -3.5144846 0.7074278 -12.132984 -10.609177 3.5526154 3.1226535 1.4864516 -2.132325 9.81535 11.803129 -4.679368 12.172116 13.676299 6.5295625 -3.877827 -7.1972713 -6.3874593 -2.207706 -9.007131 5.995282 -9.502293 0.53581256 14.237915 -7.128948 5.649389 4.09942 -4.4229536 9.5380125 2.0748112 8.434042 5.4741077 -14.764971 2.6385217 -5.6999907 -0.5313256 -10.789913 5.5482383 8.990153 -3.6174238 -7.293187 -1.4969871 -3.7115386 5.580582 3.002244 -0.796628 0.6985189 -4.197471 11.229268 -3.3002613 -2.0929244 2.671314 12.611999 2.5509548 1.2683083 -0.2933596 7.7524967 -0.109897085 0.6577265 -2.7018201 3.074485 -3.88335 -12.772868 -6.8381553 -4.107825 6.5759134 -1.6658672 -3.8067083 8.045923 4.9240656 -4.650349 2.2548947 -16.191492 -3.406027 -2.3056624 -7.475294 -3.3185678 5.7583866 7.888737 19.099707 12.029938 1.5860842 11.23063 4.4529204 4.9569407 -21.00391 12.540034 13.8832035 -3.2823982 11.721641 9.9574 -1.6701746 -15.973938 7.6663666 14.741138 -0.78422344 -3.776519 2.8124363 26.176052 14.868912 -11.445742 -0.28702694 -2.5368118 10.7539425 11.151839 -34.085472 -4.658938 3.4116588 -21.10222 3.9627843 -4.7152047 -3.2397995 -24.864206 10.268409 5.13973 -2.232277 10.441997 15.449937 20.87511 -11.198154 -20.327017 4.4994807 -2.73388 -13.887205 6.9428167 -2.9878151 5.424464 15.336728 -10.756111 1.8483585 5.101701 13.159049 1.2132754 5.3159475 -6.9067397 -4.7587132 17.270073 12.905968 -10.194779 -7.774076 4.245949 -0.9163077 -13.720998 -2.2208433 13.29154 3.718545 -10.269957 2.1259775 0.11823571 4.295038 3.6372032 15.686664 5.967594 -4.7442627 -1.3245934 1.4978541 11.40197 0.81178415 3.1548235 5.2584786 -1.3163894 -3.1113825 6.599607 8.029481 -3.0614662 -3.7105637 5.087593 -7.090294 6.680113 1.6736892 -9.732994 8.708692 1.689397 -13.246145 9.026109 -3.2732596 2.328033 -0.93112683 11.446844 -4.930253 0.9435154 11.150556 -13.510613 6.065421 -20.148436 9.141125 -2.8896813 3.7477357 -0.12944376 2.2071648 3.352017 6.8127236 -5.9312816 -9.792034 3.6933262 2.4533927 3.4725552 -7.077474 -5.9861436 -11.429178 -2.0471647 3.3474224 -1.568067 -4.465704 -3.894664 3.1911716 2.0067813 0.40615737 -7.034504 12.916093 5.8254547 1.7523832 1.7183969 1.9114292 0.2722347 -5.099738 9.177087 -10.002331 -3.443397 -7.0513005 -3.0829544 -16.742977 -8.998891 1.8112429 -3.5685816 9.480672 5.854426 5.568773 6.469579 -1.9631371 -5.8080454 -4.435751 6.0330477 11.004259 3.4856951 7.4841785 0.31373644 4.9701147 5.986344 -0.57896507 -18.637009 11.698216 -9.531704 -0.31882808 10.441712 -4.057048 -0.043124653 -2.110546 16.60013 10.834727 12.762871 5.727492 9.803211 2.8860462 -0.43432993 -9.910353 5.30914 4.994325 5.3310757 5.2031	3-hexaprenyl-4-hydroxybenzoic acid is a monohydroxybenzoic acid. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a 4-hydroxy-3-all-trans-hexaprenylbenzoate.
481709	-1.6711838 5.2439337 -4.0918517 -1.6976156 -0.09567127 -5.332245 -6.098063 3.8010325 -4.0119133 3.8579798 5.9712744 -5.8358507 1.3941205 6.6723723 4.8583336 -3.751506 1.068707 0.13242218 -8.522297 4.3714523 -5.840577 -0.72904676 -0.8413453 -4.3749394 -0.06105186 -1.2029198 -2.0501287 5.5351253 -3.4007974 -5.254873 -2.419273 -0.7533289 2.3582745 4.443905 -0.37440604 3.8515403 2.515973 1.9951038 0.81308174 -1.2412498 -1.977665 2.0027144 4.457748 -2.3016706 -3.7117462 -2.1997335 9.1572895 -5.248668 -2.7472332 2.2673128 6.226751 0.23212877 4.0579667 2.9255228 -2.3548 1.2339745 -4.803493 -5.04253 -5.1426406 -0.5363484 1.5177149 -0.12006167 -1.1512294 0.9946172 -3.8062243 2.8504777 -1.1680996 1.0713211 -1.610222 3.177341 0.4807434 1.4789965 -0.9171798 -0.03530561 -1.8832613 -2.1889846 -3.7184513 6.0564523 7.265928 7.228488 3.5952585 -3.0552855 2.4185317 1.5710565 -2.630044 -2.001105 0.96388423 -1.8184986 7.301224 -2.531403 -1.3865623 -7.005669 -1.0766193 0.66003764 0.18412519 2.5449345 2.6824179 -1.882771 -6.4759173 1.2910849 -4.651621 -3.7722337 -5.395679 0.09819839 4.4859858 0.56815964 0.5594851 -4.682697 1.384134 2.5066805 -4.5975013 -1.4610264 -2.3483517 -4.078736 4.927446 -1.5347848 4.3138995 0.87860024 -0.30565053 6.589434 0.42111805 -1.3801546 -5.2136884 -2.9701953 6.4766183 -4.628204 4.9088683 2.961755 1.4927465 2.2353456 5.366443 -0.51346517 -6.265578 1.2931094 4.542246 2.2046764 0.55707675 -5.2317543 0.60549253 4.6747165 -2.4574625 1.2980893 0.13339968 2.20013 10.405149 -4.0626545 -3.70065 3.4300396 -4.748936 0.825728 9.115081 -7.2210236 -8.172802 0.74295014 -2.3820305 -0.6066032 2.5699582 0.107406594 -0.32695547 -5.9854994 0.9605844 -1.4590946 -5.834771 0.7225071 4.252257 -3.6769376 9.610727 3.5496798 -3.889913 -2.9787378 0.94203615 -2.4830317 6.44204 -0.43023777 3.717431 -2.9567275 4.239655 0.47210923 -4.171341 0.71833646 6.346874 2.4507084 -4.4713087 -1.8731912 2.7110434 2.115677 -7.3013644 3.9691036 -1.5191404 -0.12887187 8.172372 -0.2333071 0.07542972 -1.8753612 -3.876584 -3.380563 3.649619 -0.78952146 -0.087603435 -0.38585734 1.3593482 -11.297968 2.8752317 4.110836 1.3643892 2.7900963 1.0182971 -3.345693 6.719996 5.6442323 -2.0443547 8.303841 2.213396 3.035971 5.563898 1.977038 -2.0570705 3.8477178 -1.6000662 -2.6899412 2.571741 -11.091961 -6.3424053 -2.8672724 -6.4799123 -1.2913424 6.4863205 -2.6236136 3.3923085 -2.2352164 2.9799016 11.322499 3.0894454 -1.47634 -1.5208443 0.031375043 -2.8552532 2.1315143 0.78745645 -1.3970553 0.34776598 -6.869486 -5.057343 1.28239 -3.9435828 -3.179523 5.8882036 -0.9130962 -6.651415 0.5935649 0.7190473 6.5736947 6.7200613 -0.247509 -4.467151 0.6937575 2.6612115 -3.3852348 0.049220845 -6.4885216 -1.4163043 -1.63608 -4.8643336 4.204397 -6.1141696 -3.0211542 -2.3286233 1.1506948 0.20888649 5.5269694 1.5798885 -1.54688 0.47948548 8.100764 9.830952 -6.5595727 3.7818522 5.661857 1.3985965 -2.2162566 -7.0361824 -7.181942 -4.588671 7.9404697 5.273788 -4.7105966 3.5312216 -0.0882196 4.6403594 0.64278495 2.9778345 -0.28755784 6.911714 -3.1693919 1.9076486 -3.7283256 1.5534866 1.6389903 1.6735666 2.8744967	Diazaborine is a organonitrogen heterocyclic compound consisting of 2,3,1-benzodiazaborinine substituted at positions 1 and 2 by hydroxy and 4-toluenesufonyl groups respectively. It is an organoboron compound, an organonitrogen heterocyclic compound and a sulfonamide.
12310283	6.312777 5.3451004 -1.1774213 -2.8744955 -7.0164905 -2.3086312 -5.6702476 -2.121509 4.2313867 11.13009 13.252845 -11.364601 -4.6560936 17.303997 5.690324 0.19990863 18.56899 -3.3399374 -12.230958 5.3958507 -3.7782931 -16.698109 -10.373925 2.570973 -10.911523 4.617201 -1.7849749 19.083897 -0.36652613 -10.679755 3.2818964 2.2675755 -3.1307626 7.7834516 14.269297 0.12789303 -2.7415915 6.6466703 -7.1725736 -0.8246843 -8.048248 5.318237 20.039423 -6.448265 -3.6427932 -1.0062296 0.3923601 -0.49486166 -2.7954786 5.2795424 7.216498 -9.328385 5.08836 0.82396394 1.373652 13.076792 -0.5925476 10.955683 -2.0235891 -1.4048234 10.04379 -9.630506 -4.6640916 17.647305 -5.1506066 -6.1736207 3.5479465 5.945031 1.3593495 -5.882956 -8.462209 -0.42885125 -10.750447 -2.2052867 7.6489577 -5.358614 1.8468912 15.705557 5.2547193 6.074694 -3.1676476 -2.3721 -1.143138 10.385696 3.0089285 -5.4608355 4.6187387 -7.4890757 14.9749975 -4.4044013 6.969352 -2.23871 -4.9319696 1.7365155 -0.6363185 8.28549 -0.402492 6.3987913 -8.792614 -4.5992723 1.2780739 -14.084306 -7.599715 2.4980378 7.4912524 8.846008 -7.9561386 -12.195761 -4.6149316 12.175828 -11.837421 7.9940414 3.6812794 -3.1914012 10.270103 -6.7214303 -0.65449154 -4.2555966 6.379358 12.06627 4.5270605 6.0989156 -5.6086445 -2.72415 12.570909 -14.586521 11.079074 2.9763644 -3.647075 10.491267 0.9245203 1.7194283 -12.384665 1.577669 11.660285 7.701141 5.40025 3.9333107 13.769315 10.171064 -9.049793 0.5325454 2.0986826 5.7149377 1.7941136 -9.596515 -10.842949 5.744497 -4.7130485 -1.6769092 -7.268835 -3.4339008 -10.106906 4.214096 7.2738123 -1.9893852 5.6482115 6.576082 10.756667 -6.0530725 -3.7183182 3.8905504 -7.6885166 -3.9336014 -15.442583 2.1814291 13.166585 2.8296888 -8.949132 -5.3250275 3.964783 8.983021 -0.44948816 0.7588264 -4.0903225 -4.9889283 -2.0403666 8.394844 -3.1825526 3.6766584 -8.039616 5.697672 -11.492164 -1.0396181 7.282831 0.3859499 -9.030835 4.506522 2.7801447 1.2423655 10.240159 6.552438 5.3059864 -9.252238 7.226616 0.7204071 10.732773 -2.8904564 2.2149825 4.0846887 3.4210372 4.0705504 5.9483795 11.428586 4.9236736 5.9401507 8.857961 -1.7986338 4.2974067 6.8053894 1.0635722 0.18108015 -8.560693 -10.432812 4.4270124 0.5471829 0.3839304 -2.306705 1.888361 4.726582 7.4281464 -7.9250717 -7.3006744 -1.0346893 0.3376856 -12.8789625 -2.2921464 3.0185237 3.0171402 8.073607 -1.5551909 2.1922393 5.674142 -6.514812 2.080919 4.27074 4.761227 -1.3193588 -4.7556386 -15.590804 -7.5541587 1.2677863 -8.638698 3.7962728 -9.316687 -3.5747924 -1.0239428 9.267327 -5.545266 -7.2746415 2.174453 1.598948 -4.272736 1.4493632 1.0935428 10.792579 6.0819182 -4.288873 3.13256 -1.3593913 -11.45692 1.8404809 -8.411097 1.5797224 -4.618021 -7.192898 4.50303 -1.090658 6.0602493 -4.9090776 1.7342427 -1.3563074 -5.620428 14.559456 9.714172 -0.021164 -3.767022 4.5066953 -2.7096262 -8.2048855 -15.05518 -4.6183786 -0.97842336 1.3153725 -0.41304708 -6.7113194 -15.812742 1.3649337 13.488338 6.7545753 6.472649 -2.0999475 18.203836 6.769295 -6.310511 -16.624485 2.8524 -4.059493 3.2091267 9.196087	30-hydroxy-11-oxo-beta-amyrin is a pentacyclic triterpenoid that is beta-amyrin carrying an additional hydroxy substituent at position 30 as well as an oxo group at position 11. It is a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a beta-amyrin.
57339248	0.5090997 1.8606659 -2.5114539 -1.5072516 -2.8519115 -1.4475137 -1.8593895 2.059638 0.5448313 3.537781 3.3228607 -5.011863 -0.66614395 4.9610977 0.85795486 -2.7578416 4.3120165 -1.149107 -5.709227 0.36302802 -1.7483652 -6.5813317 -2.5640929 -1.0644324 -1.6634972 1.9886053 0.35359418 6.046245 -0.9030918 -5.372287 -1.711026 -2.0034585 -0.23998214 3.74836 2.6921444 2.3109407 -1.202484 2.8831065 -1.7563497 2.491922 -1.9390336 0.66908544 4.0303135 -3.5627375 -2.8804595 -0.190552 0.33415034 -0.7192644 0.25614962 2.384475 2.9980373 -2.1931965 2.8164525 2.4099915 1.7313347 2.787932 0.7119395 -1.0741861 -1.2563971 -0.17803682 2.982724 -1.3677782 -2.1268 2.2875335 -1.6546513 -1.3192154 2.686218 4.6032825 0.44727653 -2.137632 -0.121077895 0.91333085 -5.0792356 -1.2624185 0.49046317 -1.678015 -1.1022819 2.5355988 1.7778039 3.300058 -0.27145886 -2.6820261 -0.3241581 2.6451952 0.46721834 -0.40876582 0.2101617 -0.19235736 2.2352138 -2.6679997 -1.2523527 1.3880076 0.8214451 -0.1995057 -1.641275 2.723262 1.4234661 2.094462 -2.5318387 -1.8681985 -0.39924335 -5.5672946 -3.6679657 -0.7266257 1.3834453 0.995027 -0.58926076 -4.5958147 -0.3925379 3.1861248 -3.6421125 1.0276462 -2.8737578 -2.1345606 2.576849 -0.87484133 1.735193 -2.4166772 1.6273212 3.594901 2.8764338 -0.60052246 -1.8963766 -1.869209 1.8613275 -5.070236 4.1514807 0.88217044 -0.50746614 3.228787 2.9489617 -0.9873154 -2.3774817 -0.4282112 3.6273472 2.7512145 1.8907542 1.9203967 5.4040446 4.8368087 -1.935072 -1.4287479 -2.2371807 2.5422342 2.7464857 -3.4820914 -2.158288 1.661632 -2.1364865 -0.87526786 -0.39179617 -1.5733118 -6.8947854 -0.6324693 0.09258379 -0.9119836 3.5713606 1.9287026 2.818672 -3.1551332 -2.370038 3.1295884 -1.646014 -3.2739623 -1.1050678 -1.6765611 3.2736003 2.2497592 -4.404157 -1.1076013 0.24194099 2.5486455 0.9248435 1.0359942 0.04010976 -2.8425183 0.3028663 3.464289 0.26955494 -0.1338046 1.3883541 1.2631472 -4.0141945 -1.4813364 1.2342963 -1.4191644 -5.8752017 3.8000023 1.4373465 1.8841991 4.283208 3.004324 0.73442733 -1.060491 -0.46946803 0.09660135 2.7898557 -0.029631615 0.12451039 -0.5946216 -2.81365 -1.9556385 1.1367083 4.528601 -1.8143694 0.7550576 2.880403 -0.70352936 2.4635384 2.2493594 -0.039843157 2.4017205 0.03805594 -2.9769282 2.5078158 -1.0564443 -1.495113 -0.96679807 -0.086525835 0.71316206 1.6162027 -1.9937581 -3.1230638 1.1090124 -3.2458026 -2.75133 1.8182278 -0.33932322 -0.82054615 -1.3547844 0.6745394 2.4957933 -0.47219115 -4.553797 1.0049927 1.1332948 3.8943796 -2.6145544 0.103880614 -3.5063357 -0.37359622 1.6265996 -3.036963 1.0305804 -1.8778477 -2.8948407 0.9684752 3.1071775 -1.3093038 -1.9057862 3.5442135 1.6756929 -3.46864 0.20842837 -0.8284924 2.3234472 3.9403567 -0.52872264 0.8692333 -2.529033 -0.76667047 -2.1755846 -2.6268423 1.460499 -2.0799582 0.7548423 1.0992001 -0.45976117 0.8728547 -1.6149824 -0.12618211 0.454451 1.9770181 4.8141947 1.8910995 -1.4173896 1.1126237 2.4425573 -0.5514687 -2.842375 -4.884897 -1.1946272 -0.23072982 -0.114031315 1.6390612 -1.362117 -1.9436145 1.028325 3.7679906 -0.03813255 3.1807296 0.650346 5.340564 1.2022363 -1.927755 -4.356762 2.5388582 0.4415587 0.7777628 3.45554	[(R)-2,2,3-trimethyl-2-oxocyclopent-3-en-1-yl]acetate is a 4-oxo monocarboxylic acid anion that is the conjugate base of [(R)-2,2,3-trimethyl-2-oxocyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid.
12315463	-1.9613618 6.2004547 -0.7951927 -4.938591 0.28302294 -9.286491 -5.6425905 2.8065765 -4.797413 2.7311428 8.7408695 -8.233032 2.4404504 7.8485184 5.8077583 0.0093835555 2.3861346 0.6194328 -11.818305 5.5761037 -5.525309 -5.2410808 0.34311345 -8.041832 0.52868503 0.023935243 1.3535563 8.485163 -2.9814312 -4.4800153 -0.17579095 -3.4477165 1.9050072 3.5824897 3.102767 4.4121494 1.7555265 2.722929 -0.81135666 -0.37338322 -2.8771222 0.5469912 1.5365934 -4.7936115 -1.1361965 -1.0965942 6.9654293 -1.4698167 -0.89476746 6.691612 6.9258804 1.882378 1.8476195 2.07553 -2.2926388 0.22837481 -4.655463 -1.7676817 -1.690697 -1.7277586 -3.3806639 -2.3136697 0.52931255 2.7666714 -0.74271894 0.46174616 1.1066345 0.015002757 -1.9326891 1.214917 2.7601357 2.628972 -1.3606665 1.5075048 -3.648752 -3.0019588 -6.485963 8.653364 6.23978 6.412544 0.91331196 -3.7467353 0.8565989 0.3296349 0.115015954 -3.0384414 0.6742616 -1.8614497 10.082595 -2.751709 -0.2544359 -8.046038 0.1376453 0.7416487 2.20372 2.2263167 0.52015877 0.55618 -8.345645 0.2473336 2.125736 -4.294594 -6.8645034 -3.5621798 4.3347106 0.88838005 -2.6234446 -1.3004102 2.0300727 -0.7001863 -4.4353204 -4.4790087 -4.762714 -2.824055 6.7302494 -4.1253896 0.9917955 1.0731459 1.5135949 7.0483894 2.9857314 0.74921936 -6.0280247 -1.5379589 7.6267695 -6.877365 4.0351996 8.397705 -3.2832665 0.8734355 3.4379003 1.2507514 -7.612774 -1.0421609 7.3826556 3.029337 -3.0969405 -5.1522403 5.8937078 3.595805 -3.1058702 0.6411933 1.2250748 4.431447 11.238017 -8.9653845 -2.1131988 2.4339929 -6.0485597 1.6833962 7.527265 -4.3962646 -13.131035 3.623069 -2.2266295 2.000342 3.9401445 2.4758916 1.7488481 -7.1671653 -1.7008729 0.17845528 -0.7749883 -3.5653327 6.8501997 -1.3228137 11.296585 3.305068 -2.0168433 -2.3276095 -1.0264562 3.1742926 5.483097 -1.2950366 0.5037921 -1.0396289 6.654451 0.7771058 -5.9066863 0.010602519 4.4640408 -2.442154 -9.4274025 -1.5645341 4.120094 -0.5086881 -5.318623 0.79115486 -0.60764784 2.259798 6.981871 1.1210536 0.51644313 -1.4352843 -4.015574 1.3251662 6.385904 -0.37517068 -0.058807008 -1.5286703 2.6126215 -6.9442763 3.5153503 2.5912256 2.0834765 -1.4865794 -1.1136049 -3.546413 6.314398 1.6191118 0.45178306 5.6473117 1.6394887 -0.5280132 2.9695027 1.4010658 -2.6813056 2.691252 1.2874459 -4.776685 2.2232416 -6.148968 -5.1466775 -0.38755494 -8.439669 0.28487706 3.233613 -0.229224 -0.8825346 -1.2365044 4.278746 9.016186 2.05574 -2.0495276 -2.2649398 -2.0946105 -2.4762592 1.0886399 -2.35821 -3.9689837 -0.31376275 -4.7102776 -1.5661452 -1.1407281 3.0469012 -0.25325194 -0.90391517 -0.97204745 -3.906186 3.8543944 2.6418834 7.1887136 2.0884833 2.2178807 -2.3128402 -2.257437 3.5484293 -4.734303 -1.5471864 -3.8122315 -0.011580539 -4.7327504 -5.3510294 1.951668 -5.7228627 0.42658144 1.7115592 0.79657006 3.007465 2.3224742 2.2995543 -2.1347635 -2.654484 6.9404373 8.678244 0.0004462786 3.54652 4.788455 2.6684947 -0.3183513 -7.3906517 -4.828756 -3.5829046 6.5539393 7.1678424 -3.7370923 2.2658834 0.30011842 7.0663123 2.7005765 1.244926 0.84037745 6.836842 -3.0617075 1.1040704 -5.45162 1.8193793 -1.5811598 2.6029484 3.098174	Sequirin C is a norlignan that is a derivative of agatharesinol in which the aromatic ring B has an additional hydroxy substituent ortho to the one present in the parent compound. It has a role as a metabolite. It derives from an agatharesinol.
11412603	0.2957002 2.3528073 -0.3481286 -4.005432 -3.0594223 -2.4782784 -2.6205878 1.3730356 -2.6011014 4.438612 4.6167693 -2.711432 3.2787104 2.441639 1.9174087 -3.156311 3.258516 0.45400378 -6.204777 -1.4736271 0.4226771 -2.7407162 -2.3872333 -4.2409344 -3.113329 -0.6589934 2.3359716 8.317655 -2.0618439 -3.367931 -0.84775734 -0.61430293 0.39039022 1.2632982 6.0078697 3.1928613 0.2204166 1.7681642 0.72360855 0.52337873 2.3371003 -1.762161 0.52681315 -2.6704733 -2.5934644 2.0576553 0.15659688 0.5147701 -0.4730063 1.7315283 3.6314578 -1.1868569 3.3158035 2.9843824 1.6762561 -0.7058368 -2.4270842 -0.6538764 -0.07637779 -2.81852 2.0816886 -1.9254334 -0.24813539 4.719964 -2.3273182 2.164182 1.6238418 -1.0884538 3.7619002 -1.8031992 2.9659066 2.080364 -4.558479 0.7374709 -1.7114934 -0.3048344 -3.778905 2.512609 1.816439 -0.76947254 -2.829028 -0.507562 -0.98165494 2.7097192 0.89240104 -0.38592023 -0.37515652 -1.665165 3.531983 -1.2224067 -0.39836693 1.3390996 4.1085377 1.0590377 -0.28861368 -0.004671484 1.869099 0.1384547 0.4206944 -1.0034655 2.0983167 -1.199447 -3.5953827 -2.1328952 -2.2001684 2.1812856 -1.0126576 -0.43381155 2.7583656 1.6564288 -2.0896997 0.970849 -5.1093526 -2.0009317 -0.82657117 -2.3747115 -2.5030432 2.7201076 2.2941513 5.594468 3.9382071 0.5800836 4.180361 1.3960928 1.3680141 -7.1529536 4.5050373 3.9988434 -1.190599 3.1947615 2.026941 -0.77252316 -4.5291805 2.6810057 3.738795 -0.6593807 -0.4474726 0.47870457 8.604357 4.1216645 -2.895407 0.39132217 0.07260515 3.3958137 3.504427 -10.268031 -2.0517492 2.4426866 -5.4499583 0.15395233 -2.3179173 -0.2275519 -6.689513 2.7637396 2.9625769 -1.2704968 2.2254696 4.9023805 7.4089274 -2.6265392 -6.447666 3.1020813 -0.22776139 -4.01119 1.3888081 0.17637494 1.4901448 4.729103 -3.4752715 0.70537436 1.3535918 5.6156616 -0.31141934 1.4128677 -3.0914414 -1.0380062 5.076633 3.919191 -2.278894 -2.4346602 -0.03443852 -0.34678486 -4.598063 -0.4558794 2.7536235 0.4806275 -2.623252 0.12360181 -0.089020625 0.30108866 1.401014 5.5405273 2.7192316 -1.6506879 1.2663268 1.9240165 4.1513886 -0.5886431 1.7804135 2.5956852 0.19515397 0.5813409 1.7805561 2.485599 -0.26408225 -0.8699011 1.4415402 -1.8831664 2.1541486 0.2902376 -2.1245527 1.8921605 1.0403233 -4.210292 2.018035 -1.9502486 1.5772659 -1.1006542 3.4179647 -0.8637904 0.30221987 4.4147525 -3.2126508 2.1484985 -4.5970592 2.9568002 -1.6948134 1.2065161 -0.3764621 1.8071462 0.5270822 1.0053021 -1.0471048 -2.3548005 1.5373269 -0.41943115 0.4403759 -2.954756 -3.0926938 -4.0373325 -1.7172472 1.1642649 0.051342145 -2.0060873 -0.7120277 2.1483803 -1.332608 0.7222505 -2.18552 4.171589 1.6219941 0.33652416 0.42270786 0.6862657 1.3540657 -2.4300566 2.6596987 -2.5947115 -1.2869194 -1.0943831 -1.2747453 -4.9737678 -2.140452 -0.9470782 -0.8883505 3.1858907 3.343272 2.1504073 2.730472 -1.2284876 -2.4851015 -1.3294294 1.1323699 1.9721055 -0.012370482 3.641886 0.030214254 1.3939619 1.9231093 -0.326165 -6.2137523 5.099141 -3.3844116 -0.6320998 2.9120193 -0.5538248 -1.0389613 -0.13385192 4.753737 4.247677 3.410816 1.4051758 2.760227 1.4371282 -0.44341397 -2.5147493 0.54760575 1.6860349 2.19799 1.2031429	(6E)-8-oxogeraniol is a monoterpenoid that is geraniol bearing an oxo substituent at position 8. It is a monoterpenoid, a member of prenols and an enal.
440894	-0.11883585 0.75548434 -0.96167177 -1.0309916 -3.5500765 -3.6092505 1.1161008 2.1552107 -0.77413136 2.8392527 0.8007508 -2.9984398 0.69408095 -0.21694072 -1.0941057 -0.94608843 3.1448393 -0.52139425 -5.8822656 2.0821002 -3.2249494 -3.8535888 -0.34212855 -4.680201 -2.5719485 0.49894816 1.1051068 3.0196412 -2.769958 -2.7726138 -0.6116434 -0.19274402 2.6861281 4.637378 1.5515324 3.10147 0.7634076 2.0190697 -0.064138666 4.74393 -1.7784337 0.73948765 0.19040711 -1.2264924 -3.6835828 0.9723008 1.4029487 0.23397408 -2.1244967 2.157202 2.1350136 1.1081564 1.172831 1.4644283 2.4480627 3.5028515 0.60166013 0.51122284 0.48925936 -2.3321261 1.1664184 -4.3728337 3.1490378 4.772896 -2.5352926 0.9697454 2.7595432 1.7817338 0.41963053 1.5364609 1.184613 3.3171103 -4.159929 0.5729464 -1.0460092 -0.5339975 -1.4122384 0.51366425 1.2319132 2.2365475 -2.357729 -1.0675753 0.46645737 2.4456937 2.118302 -2.640779 0.07552266 3.1336837 2.5344076 0.5037074 -1.111072 -1.0418419 0.06534571 2.8360183 -0.57591856 2.0848396 1.4495136 -0.010596409 -1.4288222 0.96201825 2.2092226 0.7989122 -1.0363419 -1.380619 -0.7254 -1.2852563 -2.5483887 2.9267554 0.5190604 2.2922018 -1.2953907 -1.9895512 -3.452313 -1.7815089 -0.78418887 -0.3306628 1.1008936 1.7494159 1.0683621 2.568333 -0.4393214 0.106797874 -2.5592952 -1.5879496 -0.9619641 -1.154478 3.7694166 3.8578339 -1.4117109 1.974776 2.9676137 0.026569888 -3.34347 1.6132878 3.6622868 0.23668715 -0.43253475 1.9551584 6.36241 -0.5327277 -2.820486 -0.11178318 0.64778304 2.904414 5.413097 -6.56888 -3.23539 3.1107647 -2.218485 1.8042651 0.7573649 -2.8518548 -3.881323 2.5050042 -0.039894298 2.125489 3.3766055 2.654525 2.9327478 -0.44281453 -2.3997638 0.8717117 -1.8927814 -2.4194658 -1.9615376 -2.0968075 6.8243675 3.7040353 -1.6131071 -0.97784954 0.56718504 2.8914425 2.0726755 0.6568579 0.46698353 -1.7462846 6.821204 4.6442103 -3.4316394 -2.3226957 3.253693 -3.0495598 -3.7933588 0.4334363 2.7534916 1.4876089 -1.8555294 0.18718398 1.7613395 1.0163819 3.5121238 2.6559556 2.6650808 -2.423894 0.87161577 3.0271401 1.737923 -0.108798616 0.65590733 -0.89295644 -3.7170851 -1.0030445 1.5244163 1.576445 -1.8389056 -0.45482653 1.7409269 -0.69041556 2.600431 1.2432268 2.8038518 1.410977 -0.06288156 0.5299177 2.7106535 1.7810948 -3.2785249 0.15920678 3.984177 0.94169647 -0.2571165 0.25705305 -2.5833776 2.4522722 -6.2055616 -1.6850471 -2.6108594 2.5708284 -1.5175527 1.5914527 1.5599974 3.854669 -1.984314 -0.58333945 0.3045575 1.2685983 2.1520276 -0.11150048 -1.3580446 -2.1527517 0.66369665 1.099702 -0.14813748 0.11499435 0.43564194 -1.3918254 -0.80424094 -0.9079833 -2.7322922 -0.32302094 3.7370234 3.4649436 -0.46590948 2.5665202 -2.4710855 0.28487203 2.1665633 -2.875333 0.8109795 1.071459 -0.49657124 -1.1689694 -0.8403387 -1.0895015 0.384226 -0.4829004 3.7488773 -0.23468913 2.498141 -1.2739253 -1.193074 0.3353378 1.499412 2.5938768 3.4530425 -0.82336503 -2.803585 -0.21317488 -1.9647725 -1.2768791 -4.315229 -0.5998224 -1.4269489 -0.32137376 2.776906 -2.6612208 -0.15338373 -0.1862002 2.952265 1.1997873 5.8516645 -2.4765468 4.1693525 -2.9076166 -2.110559 -4.7520714 0.3998711 2.5663793 3.9231138 1.2910587	4-hydroxy-4-methylglutamate is a glutamic acid derivative that is L-glutamic acid with a methyl and a hydroxy group replacing the two hydrogens at position 4. It has a role as a metabolite. It is a non-proteinogenic L-alpha-amino acid, an amino dicarboxylic acid and a tertiary alcohol.
9548816	4.657533 14.460445 -9.636799 -10.792086 -7.333969 -1.6504887 -15.438792 6.0663457 -4.4765 6.9181166 10.159744 -17.859377 7.4613976 33.332207 7.0182137 -10.693118 15.869286 -1.3491527 -17.84026 6.0608454 -5.5475492 -6.2264037 -0.425473 -15.84477 -9.424399 3.4211316 -1.2897524 15.564609 -8.470503 -4.6195374 -5.340873 6.0720506 5.9385624 13.119376 4.4036837 8.588923 1.5909486 10.260897 0.7845737 0.4659161 1.0846341 -4.75171 -1.3857889 -14.711063 -4.0000544 -6.664229 8.171442 -10.409471 0.9163275 7.891602 9.169666 -1.8177496 9.167312 16.725113 5.9299994 8.39263 -1.3599105 -5.9090996 -4.138989 1.9205377 3.2695417 -8.195934 -8.914696 11.104255 -2.9053462 -2.8084486 -0.10538817 8.661666 1.8658094 -0.3589865 10.712176 3.5222828 -14.802048 -4.8439116 -4.6489887 -1.8720908 -10.200959 13.732731 19.557503 13.714065 3.6610768 -8.826696 5.615077 6.387143 2.3517969 1.7012489 -3.3307216 1.5044578 9.850246 -10.92177 -13.77539 -1.8582997 6.545659 -3.358114 -0.7287291 4.6341686 3.690006 2.303845 -4.59859 6.740497 4.0600543 -22.528337 -15.22017 -8.226511 -2.7674448 4.549193 5.398612 -5.925791 5.567712 0.96221215 -5.427211 1.6227182 -16.592552 -8.622571 1.7343965 -7.3651104 2.4099178 -4.4601583 5.191927 15.520623 14.842376 -5.6403837 -8.081856 -6.4287686 10.004241 -14.765265 14.906925 1.3952365 -6.683236 6.5725846 9.231855 -11.578684 -14.517602 -6.1848707 20.652351 6.6692166 1.1785287 0.71140814 18.119368 11.631415 -13.600323 -5.026731 -6.950864 10.970795 9.771115 -16.47784 -5.507333 2.8423338 -18.329922 6.6726704 4.625497 -6.9567604 -33.534412 5.0379357 -4.5966783 -3.0704548 6.3131704 13.985314 8.671152 -15.276293 -3.487234 7.7863584 -3.6406476 -9.281481 8.942818 -0.6868854 6.8781595 8.656589 6.752133 1.9805205 -3.8186817 -0.5204768 7.0106716 -3.3400297 4.402919 -6.059825 13.718764 3.463673 0.510561 7.363921 11.311024 -3.4362423 -8.203581 -8.577477 14.671009 -7.4632072 -21.598951 9.412984 6.5761423 4.301876 22.395489 7.300811 -2.1537144 -7.266915 -4.881196 -0.2670031 3.2725387 -9.088697 5.022697 -4.8119144 -3.2930837 -8.52158 5.495077 4.685122 -11.66845 -2.2700744 -4.458796 -8.593259 12.921117 2.8412194 -1.4395473 22.184076 10.734051 2.2258463 14.713659 0.11794123 1.0956123 3.26367 3.5491867 -0.5912118 2.8312302 -13.118238 -13.14504 2.9410603 -19.82283 -0.214699 14.629053 -12.929349 4.9070005 -10.562705 2.8089545 11.776518 7.7472086 -22.216787 5.311484 3.0574384 10.289215 0.5584717 7.0474286 -1.1221021 5.990305 -6.326073 -6.358099 -3.8705513 -2.8945372 -5.207023 7.2374945 2.7795963 -1.9856874 1.4190614 6.7981524 9.131684 3.0602014 3.2091262 -3.0668836 2.0525992 16.424818 -6.501619 -0.9145077 -18.854092 1.9010316 -9.652658 -12.271646 6.7638807 -13.963292 11.2055025 3.1265411 -1.460799 -2.585698 4.461108 -6.560858 6.56585 14.124355 13.70388 6.591703 -7.7169847 5.8422713 12.9466 2.134883 -9.106762 -17.80343 -5.9633718 -7.924474 4.561031 6.2684755 -3.6930346 2.3450203 -4.365733 11.493024 -8.053274 2.5216622 2.6771476 13.23129 -5.1734204 3.4302711 -7.4675026 5.8669505 7.6103325 0.03806471 6.4827585	Protoporphyrinate is a member of protoporphyrins. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a protoporphyrin.
108150	0.9110031 6.806973 -7.8373203 -2.2493699 -6.7893057 -12.276863 -10.994943 -0.8809175 5.4272223 3.0467367 13.063584 -14.640244 -1.5564629 28.521288 9.093774 2.1716654 17.489288 0.1884706 -22.656593 13.832504 -3.2694666 -11.333899 -7.0136895 -7.838897 -5.546583 -1.0304854 -3.7592812 23.032497 -0.9020127 -4.761402 7.679647 -4.5139065 9.843836 14.309069 10.116153 3.2925897 -0.80868334 6.047098 -2.0193152 -8.744896 -5.662724 8.085175 3.6568062 -11.912576 5.5995293 -10.170993 13.550231 -11.582296 6.2027464 9.187733 10.723115 -9.890895 10.3884535 7.8717628 0.7789655 7.385305 -10.014997 -2.191628 -9.095912 -5.561939 -0.30011398 -7.4472265 -8.066258 15.833428 -2.720192 -6.7276235 4.543831 7.7997766 -0.7253488 2.531609 1.7124004 2.0887818 -4.4622383 -4.0463147 1.0738692 -9.2555275 -17.745785 24.382126 19.885086 13.704997 -2.4749937 -8.296767 -0.25203595 8.631722 3.2616153 -6.8757763 1.8664083 -9.643907 27.180973 -11.861716 -6.212592 -6.5516143 -3.1994467 -0.14728652 -5.4593725 10.323276 2.8050814 3.1703157 -3.3717759 -2.9009295 6.2162523 -23.72124 -18.294151 -4.1432557 13.192232 6.3452125 -1.8865105 -13.01742 0.063525185 6.186443 -5.7991652 -0.24193051 -3.0917273 -3.8936455 20.378468 -11.245067 -0.20479761 0.8571381 9.891667 11.89581 7.0693164 1.8486974 -7.365122 -1.3925265 17.994194 -24.371765 20.98074 9.824336 -9.951461 12.790054 4.3912425 3.887806 -23.513931 7.527738 27.698082 9.711139 6.478729 0.9727089 10.864564 19.748505 -8.382381 -3.5923972 -4.002989 7.4429445 14.755435 -11.208607 -7.640725 8.824799 -14.084432 2.1805382 7.181178 -2.6197488 -26.75897 4.184963 -3.1108015 0.8563202 15.528466 3.1948636 5.4206333 -15.9651575 -15.201387 1.2187269 -11.743422 -6.5903463 5.08799 -10.663181 24.9017 15.717898 -8.34037 -8.738697 -0.343598 7.0681434 14.269537 -0.8978306 -1.4635806 -3.1734998 4.395298 14.081277 -5.702754 9.337776 2.0125277 1.8043244 -15.730299 -7.302062 8.429206 -7.6414757 -7.6245074 6.292662 1.0752653 5.078511 11.893091 1.6212999 4.2318053 -0.041640967 -6.989613 -0.61425215 7.8356786 -6.234448 0.48164052 2.161749 10.358354 -9.441423 7.289711 9.456572 4.4648376 2.7197971 0.029683601 -4.635158 5.126965 7.9273157 0.5542697 6.2051687 -0.2039475 -2.7880044 7.2084417 7.512083 3.2530284 3.753974 -4.9434886 -1.7339537 11.397388 -17.80815 -9.918923 -3.0571706 -11.57746 -11.348266 8.267703 -7.897601 1.2822925 -6.3242116 10.707762 12.138121 6.7238936 -2.4064002 -1.2964207 4.5768924 -2.9576397 4.520825 -4.673483 -6.2463794 -0.7952304 -17.635807 -14.007755 1.2582892 0.32924333 -3.6372237 9.180237 3.694236 -6.902571 -3.5801406 4.074594 13.570521 8.115106 3.421875 -5.82622 3.193166 7.389788 -14.251278 0.46600944 -9.372099 -6.536688 -8.050046 -8.684281 5.334555 -18.013601 -2.1136603 -3.951272 2.5615046 5.6667066 10.299056 4.268217 -8.662056 1.2524039 19.541386 19.306353 -8.973808 5.93453 6.1177044 -4.008046 -6.1624193 -24.927986 -10.070213 -15.659312 12.750606 9.850773 -14.505105 -0.56933945 -0.865203 13.244021 1.4816624 4.174289 -2.9453385 22.577662 -6.229809 2.8603868 -20.109236 1.1705852 -5.348248 4.3402004 11.665996	Trabectedin is a tetrahydroisoquinoline alkaloid obtained from a Caribbean tunicate Ecteinascidia turbinata. Used for the treatment of soft tissue sarcoma and relapsed ovarian cancer. It has a role as an antineoplastic agent, a marine metabolite, an anti-inflammatory agent and an angiogenesis modulating agent. It is an organic heteropolycyclic compound, an azaspiro compound, an oxaspiro compound, a bridged compound, a lactone, a polyphenol, an acetate ester, a hemiaminal, an organic sulfide, a tertiary amino compound and an isoquinoline alkaloid.
70679137	3.0228121 11.067762 4.9864607 -14.722002 3.1278632 -18.00175 -4.649336 9.174136 -5.339011 6.8163075 9.644453 -17.375786 -2.4034004 -1.6226077 -0.61161643 -7.698907 -1.2655756 5.4401007 -26.951355 3.7063158 -13.381178 -13.12399 -5.153371 -25.253225 -9.616838 15.028376 3.2555175 17.52462 -9.768065 -11.699568 4.0587554 -9.742812 -1.3261406 14.504503 20.82966 11.394941 -11.151127 26.883394 -4.921432 12.680642 -7.9721203 -16.30564 -2.3651073 -2.8342166 -19.509493 -0.75808793 -4.761704 9.02072 -1.6963553 21.296001 15.358102 6.2913833 14.541296 9.211257 14.733286 -12.294768 2.1451616 2.8649106 0.2528119 -7.851438 -2.486142 -23.272503 4.329053 24.36339 7.8253446 0.8013958 1.7993653 0.10534829 3.9978387 -8.5218315 -0.20910293 0.4557959 -12.521126 11.413625 -4.5033813 -1.331075 -9.466866 15.074546 1.6078706 5.2198615 -16.2785 -5.097251 -0.8217662 14.5662985 6.2589793 -2.6824768 9.83312 6.001871 25.569576 -12.428017 3.655707 9.828372 9.49471 -2.1283207 1.1052792 -2.3273895 4.3900213 2.8929842 7.1569495 13.28699 13.424481 8.189888 -13.961737 -1.579757 -9.6113405 10.220794 0.8662741 5.5764723 6.9727855 17.240726 -12.373273 10.254548 -13.218215 -4.5131392 8.311554 -6.4776306 -6.4419713 10.071592 14.745396 21.376602 24.670376 9.200735 -16.609653 -0.6078092 9.631074 -34.75948 19.46906 23.796068 -4.3478513 13.601033 21.324057 -10.792191 -11.38656 12.886833 20.223589 -4.8608165 9.464759 3.3988395 30.13009 3.1030035 -15.488885 2.0742786 3.9626036 11.271158 28.412195 -30.671377 -12.782772 25.125998 -20.785833 2.0611374 9.340791 -0.43559992 -16.254515 8.518261 -9.6586075 7.593535 15.692009 22.391052 33.371258 -3.7312634 -23.881504 5.3783507 -12.42838 -15.022259 16.06224 2.1051211 22.04898 18.582668 -11.045455 12.176234 8.35504 21.517056 -0.2666624 -0.570509 -6.6030955 -2.1135762 29.426302 15.199714 -25.227522 -26.239082 -1.8279418 3.9375393 -12.969794 3.5838256 14.152753 7.6680093 -2.002301 -2.4545126 10.966943 17.420553 8.148714 24.925682 -4.9803376 -0.6668243 0.0016048253 5.591228 2.3232243 13.326258 11.170024 3.1632543 -9.973423 -1.4444622 8.396151 11.583274 5.441122 -14.8511505 0.26790395 0.058058813 1.207236 3.1518946 -5.1860247 -3.415598 5.0062227 -18.11838 -2.7562804 2.7703385 -12.81746 -2.3380997 16.986217 -9.69309 -7.019528 9.466412 -8.527407 11.282411 -33.52275 0.2877661 -13.664321 1.7772517 -10.758866 17.041103 0.27794766 4.2683616 -9.382015 -7.40979 2.0985947 -0.8975163 23.621044 0.88783824 -13.793132 -1.3965405 -4.5069656 -6.711916 6.2881165 -6.2927513 11.444467 8.988672 2.8976603 -8.479113 -8.577972 13.524206 12.302318 0.21234435 -3.999144 7.7999 5.7632303 -3.2949314 11.559301 -17.975151 -15.543073 -5.0018277 0.7325887 -12.287132 -0.756166 -6.9131317 11.00197 -1.5096581 6.2973557 -8.690774 17.63733 -7.22943 -9.19274 -7.453317 0.48858663 4.386044 8.954846 26.577854 -6.3304877 -8.030472 15.92641 -5.2801604 -9.712999 -1.579449 -4.626117 -2.3325338 21.562649 4.658509 -1.743775 -2.1166077 17.39267 12.569286 16.764118 2.8023603 18.68344 -2.9618454 6.8714967 -18.624298 7.9213853 -1.8098676 10.534859 9.816072	N-tricosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
53355339	-6.240039 2.1607308 -3.2445211 -0.55018556 -3.8303547 -9.45043 -7.0960474 -4.248405 4.0286345 1.1005127 11.018394 -10.341065 -2.5392263 20.164787 8.408131 1.8486854 8.225429 -0.18536308 -18.779852 9.535091 0.088377774 -10.070307 -1.851508 -4.0246167 -4.557827 -1.6829689 -3.8677754 15.452003 1.0172955 -3.5551057 7.141804 -4.1401854 4.3424735 7.6654797 6.4983974 3.6895652 -2.3332853 5.3743753 0.79027724 -6.316675 -1.3535357 8.515628 -2.610228 -10.97353 6.673412 -12.972124 7.4723415 -8.334303 5.968127 8.922857 8.233829 -7.394512 7.7562733 5.404256 3.974919 4.61121 -8.178023 -0.9488055 -6.8471403 -3.2549834 -3.2057898 -2.9049737 -6.484209 11.021309 -1.576608 -5.38547 6.186619 3.6824045 2.1219842 4.234723 1.0543629 -0.99721265 -4.5719566 1.2784313 -0.90299904 -4.3249087 -15.402816 17.848211 10.850294 11.440347 -5.53126 -4.436292 -0.15092832 2.8266938 3.593972 -3.6509793 -2.084697 -9.387706 17.719713 -4.7437634 -6.4812927 -2.4337587 0.9021516 -0.3546772 -0.4733206 4.1272616 4.984291 3.3949065 2.4375582 -3.460967 4.000016 -14.097313 -10.437347 -4.229898 4.87999 6.5294914 -0.4545141 -12.200443 2.453626 4.7428956 -4.752142 -1.9739499 -6.5795574 -2.0567439 11.351939 -5.3811235 0.56928676 1.3018419 5.67544 5.068222 6.2006598 2.0829155 -1.2662203 0.34276992 10.80184 -15.75201 13.480585 5.8898115 -9.72307 6.894617 3.835587 2.641415 -14.826297 6.602326 16.905907 8.195528 1.81989 0.30794954 7.6129446 13.236774 -6.3003445 -2.4338803 -7.360938 3.3421552 9.631823 -10.473716 -2.967349 1.4027119 -10.495882 1.0410956 5.1721473 -1.0076854 -19.372808 5.877508 -1.9834136 3.0247223 11.207005 0.11396827 5.5790663 -11.20939 -11.989067 2.6757376 -2.517198 -3.5834205 10.44984 -4.954813 14.268689 12.784733 -8.885111 -4.2724743 5.3925486 7.9522014 5.5390778 0.8391237 -1.2079126 -4.2296596 4.983367 8.885332 -4.517864 2.0191252 1.1052067 0.909975 -10.283079 -5.818799 3.5282204 -6.1864777 -8.972739 6.1664066 2.706127 2.4753318 1.6794293 -0.5496712 3.4799078 1.271878 -1.8358693 -2.8992767 5.5476675 -5.692329 0.8981001 1.8919731 3.8098488 -4.664808 3.7682624 7.6694508 1.6255714 0.2518436 -2.3919678 -0.46118826 3.73989 3.6787357 -1.9821087 3.5685208 0.5633478 -5.5943274 3.79918 5.268598 1.6086689 5.7583985 -1.3945913 0.14410083 6.0813828 -9.148182 -6.416504 0.6431502 -7.521399 -5.661456 6.1897917 -1.9486855 3.4148235 -3.9370534 7.355167 11.008486 2.5234494 -4.8974156 -0.6753434 2.7394366 -2.1926484 0.056112614 -4.370699 -4.6117067 -1.8947281 -5.7496967 -6.636571 -0.96514106 2.406382 -3.0154812 6.4760933 0.2407135 -3.4618206 -4.7247477 0.8008283 6.6117706 6.36429 2.5126102 -3.2927525 -0.5319536 2.755542 -8.046275 1.2510532 -4.693003 -4.4429383 -7.9044056 -6.3542237 3.063488 -8.053637 1.4341873 -3.5585103 2.2369907 1.9922463 4.7012863 3.0302076 -8.797652 3.1993265 11.477112 12.53572 -4.3200593 4.46923 4.3204794 3.0180142 -2.3122492 -18.663826 -6.692258 -11.215392 12.308743 8.235617 -7.9512334 4.5090475 -1.6833351 9.521833 0.38748348 1.6165075 -0.55189097 13.27333 -4.632207 2.4866788 -10.011777 -1.5591562 -3.6133866 1.8882605 11.735601	Ananolignan B is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is a lignan, an acetate ester, an organic heterotetracyclic compound, an oxacycle and an aromatic ether.
12019473	5.7468343 6.039938 0.05617159 -3.6494844 -7.166033 -7.2231894 -4.9980583 -2.5456555 5.8440843 9.990546 8.729182 -9.854615 -5.0218797 16.406914 4.3445773 2.1198268 15.2778845 -5.230943 -14.628752 6.693396 -6.59741 -17.266682 -9.965746 0.17846884 -12.102691 4.4895067 -0.32046932 18.609638 0.01770705 -8.901802 3.126337 1.6539677 -2.6099243 8.264705 16.204466 -0.08042143 -3.223195 6.1979837 -9.25802 -0.48044777 -9.157357 4.0226164 16.25195 -4.866251 -4.2332087 -2.3936355 1.8201895 0.8658622 -1.4469208 7.4099417 7.4874663 -9.323359 7.1420345 -0.47217208 4.367391 10.423159 -0.26547438 11.465104 -2.4836612 -2.1530128 9.869956 -10.711429 -2.7261026 18.815338 -5.6109815 -6.5516114 4.237105 7.268519 1.082521 -7.7495203 -8.720017 3.2353292 -13.039191 -2.0046983 6.210273 -5.866059 -2.2460332 14.560109 4.811275 6.4397354 -2.7974975 -1.9622741 -1.2790796 9.500497 2.7113314 -6.8645625 6.619183 -5.7327776 15.053086 -4.331442 4.60465 -2.772467 -3.9047065 1.2472894 -1.8390257 8.114204 1.5316161 7.1236815 -7.552092 -5.2628746 2.6115856 -11.744361 -8.474742 1.8961006 9.118136 7.700962 -8.325764 -9.656909 -5.005867 11.045034 -11.230431 5.000818 4.522349 -2.7134237 11.410028 -8.251493 -0.9997324 -1.0892065 8.32701 10.866946 5.7544174 4.7218056 -7.6055336 -2.1417382 11.409426 -16.844109 12.96023 4.414742 -6.754331 10.298146 2.3538363 2.5213616 -13.862368 4.187885 14.15695 6.3732443 5.787202 3.0269322 13.873299 11.045615 -9.534844 1.2249396 0.8202125 3.6409798 4.93978 -9.54782 -10.831547 7.4027605 -6.875122 -0.60505134 -4.396386 -3.0180988 -11.770842 3.9928257 5.9227514 -2.0696187 8.426179 7.2608385 11.944995 -6.3587713 -7.1766067 2.0061677 -8.02713 -4.599155 -14.977185 1.55544 15.254601 4.0987234 -9.891247 -5.0269604 4.323041 9.652434 0.91737413 1.8607717 -4.1519113 -4.9156666 1.1237049 11.477225 -3.7367024 2.7324836 -6.9771338 5.9288383 -9.918784 -0.41758642 6.711994 -0.7059444 -5.501905 2.1024382 3.0461898 2.1011035 9.703824 7.468295 5.001407 -8.216952 7.304636 2.5721512 9.376293 -0.36676 2.376014 5.0719175 4.773777 3.4877696 7.539009 12.509545 5.567743 5.300143 8.112744 -2.4010398 3.9771473 7.827717 2.8008714 -1.4321539 -11.065998 -8.418755 1.2665737 3.5754173 1.3880262 -1.1614238 1.8442267 0.9297018 4.7840805 -8.761643 -5.8231516 1.3090935 -0.78589773 -13.135131 -5.0658603 4.060826 3.4118147 6.5515704 2.186518 2.1856353 4.2606616 -3.836954 2.4468093 3.1513317 6.877766 -0.33382526 -4.3498454 -12.678196 -8.22133 2.3015494 -6.3066244 4.763633 -4.726278 -1.9409156 -2.7110858 6.483544 -3.8635538 -8.566505 2.6164804 1.5928361 -5.8839498 1.4899716 2.4820166 10.79721 5.150544 -5.2414446 1.2303714 2.9099212 -10.777876 1.4682392 -6.7366953 2.8695517 -2.708861 -5.72471 5.104477 -1.4485271 6.0588465 -4.4042654 1.7359226 -1.6579015 -4.5218725 10.05943 11.161542 1.9916043 -1.0602734 1.7328744 -1.9629604 -6.1332955 -10.9361515 -3.6759825 0.04001631 1.5764594 1.1568731 -9.221667 -14.877681 -0.34400332 12.0373 4.9721794 5.374902 -3.8632467 20.536604 3.6663635 -7.1402087 -19.034714 1.1456015 -3.5944755 4.13413 7.9185658	Rubiarbonol A is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a tetrol.
57339312	2.3485348 2.501224 0.51052547 -1.2859826 -2.3038359 -5.4881835 -2.7104821 1.1958133 -0.75631577 4.8849134 0.46236065 -2.4499712 -0.20334491 0.26220235 0.69256854 -1.2804226 1.7247592 -0.7017863 -3.7475696 2.898374 -3.972497 -5.5885167 -3.7721722 -2.9005425 -2.6142077 2.316144 1.8623457 4.8490906 -0.7026499 -3.7655156 -1.9387128 -1.7585243 0.6055376 2.9987078 3.9315374 1.2883061 -0.5280589 3.349741 0.6264049 4.6619434 -3.5852623 0.8339071 4.09439 0.4355143 -1.177204 0.11641977 0.8330977 -0.709312 -2.1746275 2.4887 4.8743443 -0.31855458 3.0250742 0.301974 3.0831518 1.7459359 0.81515956 -0.17474943 -0.8950116 -0.2870333 3.0610628 -3.1639738 -0.84801 2.251177 -2.3399398 0.9636657 0.8634807 2.7938483 1.2228744 -1.8039232 0.64301157 3.8526957 -3.870863 -1.0559012 0.10344728 -2.8996558 -1.6262124 1.8436145 -0.17024018 2.0932286 -2.3644607 -3.8041198 0.034888968 2.067884 2.7535746 -3.501087 1.5178068 0.27326572 2.007946 -1.2788 1.159347 0.25807047 0.53445 2.1041036 -1.4361782 1.2127829 -0.05884298 -1.4640558 -3.1666112 -2.4794517 0.90928847 -2.2691116 -4.9141865 -1.732248 2.5587204 -0.8276979 -1.2163428 -2.5972435 -1.3943111 3.1498642 -0.8441595 -1.0454586 -0.94215846 0.6082872 3.714108 -1.6905686 1.8270384 0.8250493 3.2997146 1.8713243 1.8035398 -1.471301 -2.8026767 -1.7805711 1.9611855 -4.4123526 5.9457836 3.1592426 -1.8059565 2.5677655 3.5616775 2.1048863 -4.5181265 3.0481744 4.5596027 1.6931412 1.8299621 1.110682 4.416183 2.6049504 0.13969904 -0.91325575 -0.5962792 3.1644533 4.3422594 -3.0659833 -1.2005217 3.3858545 -1.00178 1.5220855 0.9956983 -0.43568742 -4.25988 -1.1269122 0.7561166 0.6960488 5.6919465 2.0853496 3.7447612 -1.5817231 -6.0678144 1.157984 -2.132067 -2.895076 -0.79134554 -4.2936807 5.907558 2.246357 -4.350708 -0.23961316 -1.1107824 2.0304933 2.232739 0.3841159 1.0064976 -0.63461304 0.992753 3.746152 -0.0142704565 -0.737549 2.3414607 0.85826534 -3.3646202 -0.08050069 2.2246635 -1.9572881 -3.4650755 0.28442615 0.6771158 1.5758343 4.5291452 3.114699 1.4877951 -0.7447245 -2.3139975 1.7438982 3.3067896 1.2783558 0.6488488 0.92608035 -1.6960738 -2.0989568 1.8247097 4.2022157 0.46263444 0.46222812 3.007503 -0.544045 1.9453926 3.645212 0.7326688 0.76439846 0.29582483 -1.1240358 2.4918618 0.048447404 -3.3018816 -2.7024362 0.8925017 -2.2005405 2.0436542 -0.49319798 -2.6032739 1.6115044 -2.8691123 -1.7920839 -1.3555666 0.21274242 -2.087961 0.5994219 1.0566225 0.9142363 -0.3775012 -1.4337677 0.42469326 0.72745013 4.0018735 -1.224214 -1.5832937 -2.1359699 -0.87921035 -0.9154001 -2.4915214 0.94110835 -0.44814324 -3.1912675 -1.0248237 1.016873 -3.441594 -2.4453287 3.6251879 1.8588071 -1.9003618 1.9343802 1.187208 2.7148054 3.6231322 -3.2382514 -0.06802993 -1.0950656 -2.2455697 -2.2277193 -1.4101946 -0.97291887 -2.9102402 -0.63060653 1.0112315 -1.3134679 2.2030659 -0.18215258 -1.5621767 1.7510816 0.42354542 1.4693583 3.5084977 -1.2080775 -0.13612615 -2.2805452 -1.8940587 -1.4410998 -2.1053572 -0.21599215 0.51639843 -1.0393924 0.9238208 -2.4243019 -1.8233902 -0.2905 1.3138484 0.5548975 2.344878 -0.9464912 4.646399 -1.2350906 -0.689227 -5.061223 1.9139348 -1.3874242 1.6776266 2.8162498	Tetrahydro-4-hydroxyphenylpyruvate is a 2-oxo monocarboxylic acid anion that is the conjugate base of tetrahydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a tetrahydro-4-hydroxyphenylpyruvic acid.
10253785	-4.0329447 5.347726 -0.104492754 -3.0904844 0.00590878 -17.552372 -5.0247316 3.2967958 4.605127 2.1742952 6.5327854 -11.026333 -3.632877 13.904548 9.413122 -1.4801102 7.3041325 -2.6185832 -20.720135 9.679371 -6.677638 -11.123882 -2.5603878 -8.8137665 -0.29183686 1.0217421 -1.0798233 8.767758 -3.0765953 -3.7992082 -0.6197612 -0.82543665 6.881611 7.831864 6.597169 4.886433 -0.83941114 5.4396996 3.5440829 -1.0375737 -6.4588103 3.096732 -2.328527 -6.8895197 1.7501073 -1.5141212 8.4423 -1.9312384 1.1159854 15.659082 9.081982 -0.94561976 5.5386586 4.5658393 4.257641 3.295907 -8.727904 -1.194252 -4.232815 -1.2357509 -2.0176744 -5.9374976 -2.1644127 2.513669 -3.569429 -0.45920843 2.6552725 4.5484223 -2.1125126 2.1001794 5.3098736 0.94635487 -4.3020186 2.4411292 -3.2887185 -8.001866 -14.201107 15.389414 7.978229 9.009257 -1.8153868 -8.761032 -1.2245365 1.8029183 3.6705992 -2.5434356 1.7810807 -0.7134651 11.810893 -5.895096 -1.8451777 -8.576038 -2.0909543 1.2761359 1.9366244 -1.6837486 4.306073 1.8034251 -5.514131 -1.3528445 2.392013 -8.711399 -12.48661 -1.8945063 9.591769 3.1949055 -1.7566415 -4.3061423 2.8940365 -0.51087713 -7.77179 0.52565926 -0.15323427 -1.1261435 13.304575 -8.49474 -0.33579764 0.5458265 7.4148636 10.711597 8.204826 1.2563407 -9.440534 -6.019409 10.199069 -13.337834 10.705563 9.660881 -11.080747 3.9847374 1.8943574 3.1610737 -11.720959 4.8639693 19.90752 8.519087 -0.004274279 -5.472974 9.973064 12.994391 -6.2376766 -3.5988212 0.13786614 7.4354696 19.529797 -9.580925 -4.3368983 5.632068 -10.376995 1.3267708 13.292498 -2.812889 -17.256804 3.2120578 -4.8617487 5.819151 13.185297 3.568277 5.8866687 -10.524204 -9.751192 1.1222407 -4.224186 -3.714413 12.330942 -4.834937 22.591507 7.3665943 -6.041001 -5.382295 2.699031 6.373269 10.01107 -3.3892481 1.3659283 -0.115398824 9.690564 5.30625 -5.801193 4.050897 0.88552934 -2.3174543 -14.960091 -3.4770133 4.4624553 -3.3507493 -5.3056607 0.21468057 0.3308298 1.4936634 9.518012 0.41095257 2.220142 3.6204329 -8.188885 1.6688519 5.4649262 -1.1217632 -1.9483454 -2.6829395 1.3621042 -8.938999 4.0366 8.428555 -0.52457094 -0.561609 -1.9409802 -1.5352272 5.013636 5.577013 -1.3168317 5.8968687 -2.7886436 -0.965461 3.838757 4.6204658 -2.4887607 4.661132 0.5245079 -6.428688 0.6099193 -9.96437 -6.9702415 0.24497005 -7.353397 -5.4795165 4.558998 -2.0634363 3.4984212 -4.774391 4.1369667 11.503778 3.969599 -1.8370702 -5.953313 -0.0046438267 2.21607 1.7311655 -4.9387846 -4.84438 -0.9474513 -8.056829 -7.5266366 0.28478253 4.754167 -2.4011045 4.8809114 -2.9520476 -4.6317863 0.34248322 3.7069013 7.9817886 0.73182046 3.4633288 -1.3265826 3.4784873 3.813377 -11.407142 -0.5651564 -5.7864428 -2.848762 -7.1126537 -4.385429 5.8174844 -8.836196 -1.6916925 1.7483529 1.6648861 4.329567 5.456977 4.3549027 -2.591145 0.2581669 12.865162 15.280804 3.4522734 3.790169 2.870828 3.926354 0.8700196 -8.429085 -8.585228 -2.9390538 6.030248 9.269566 -7.930145 0.94532955 -1.8712742 12.76402 3.6961727 2.4795794 -2.427501 13.111291 -3.0785022 3.6587915 -9.311288 1.884455 -5.8190002 5.8948107 5.0574226	Luteolin 3'-O-glucuronide is a luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 3'-position. It has a role as a metabolite. It is a luteolin O-glucuronoside and a trihydroxyflavone.
90659854	6.330764 9.045026 4.422855 -14.194259 9.291536 -10.949278 -4.149576 12.604066 -10.673499 6.7774057 13.87119 -18.118736 2.1835556 -2.4962068 -2.7908466 -10.069913 -6.1853437 9.640258 -21.64805 -0.14576712 -13.193334 -11.865002 -1.9464545 -24.800608 -8.0627 17.738268 0.37877706 17.218739 -12.217803 -13.966508 1.6181943 -10.933731 -2.4448302 12.040929 14.400468 13.485616 -10.386736 31.480618 -5.2685947 14.536264 -6.8397083 -18.248144 -3.2732751 -5.321306 -22.195044 1.0267841 -1.8438406 4.621367 -0.70405126 10.448228 16.701124 5.036537 13.906631 9.08162 13.509241 -16.126316 4.524076 -2.571355 -1.2368335 -8.568906 -2.4682322 -22.621603 6.707862 24.926249 11.765802 2.6359932 -0.4930427 -4.3358703 6.630834 -5.178178 -1.8911374 -2.5211225 -10.754482 13.181724 -3.2573767 3.0888429 -5.83512 10.44753 2.3193307 4.9681935 -14.137137 -4.2386775 0.3529606 13.242826 3.423744 -1.8873242 10.946946 7.930144 25.831284 -9.45891 2.3890793 12.868143 12.4261265 -3.627893 -0.47095948 1.1299374 6.2855067 -0.19511175 11.800708 17.077158 12.071577 11.747489 -8.724192 -1.1705183 -19.615309 8.2741995 3.1080954 0.71776867 9.1273365 22.042109 -13.424381 9.2054205 -18.482243 -3.030954 7.7875414 1.9794757 -3.3205717 7.465013 12.290723 18.812984 25.214321 7.3486314 -18.728947 0.20780294 7.9487104 -34.391045 18.465746 25.167988 3.2343826 15.071073 23.414448 -13.975441 -9.548842 9.962208 14.164587 -3.5178685 10.85329 5.1427245 29.680481 -1.7864317 -13.615809 3.0273159 1.8872781 10.578436 25.70638 -30.214827 -7.4731603 25.052256 -18.077986 2.8587115 9.021217 0.2388995 -17.486938 5.702486 -12.091074 9.205164 11.448533 22.965069 31.289694 -1.6094798 -18.75232 6.8741217 -15.258041 -16.052004 18.039583 0.8356384 12.212994 19.716667 -9.974441 15.900655 11.821763 22.263031 -1.4423556 1.7529571 -5.3045073 -2.528117 33.28071 11.983272 -24.423439 -28.945936 2.6920831 4.276762 -10.523571 -0.97582763 15.918697 9.528801 -5.5488396 2.3880935 10.0965805 18.28807 8.628263 27.966234 -6.727109 -3.2392118 -1.5886667 2.019226 0.07207444 14.550129 8.790497 2.7979224 -15.700884 -3.5543187 7.476999 7.047205 6.388253 -13.405536 1.1395333 0.70561075 2.0970197 3.3166738 -8.537378 -3.5630708 8.521188 -16.849722 -2.8112137 1.3228102 -14.355408 0.6150341 19.894287 -7.3262835 -7.2404532 11.283763 -10.353533 7.427905 -35.46836 0.4228673 -11.333607 -0.5822013 -11.515659 15.163842 1.1394093 5.720812 -12.625373 -10.153679 3.9399903 0.3063995 23.04677 0.7479795 -9.985488 2.9185839 -0.75437474 -5.5949225 8.106337 -7.490672 10.2129 6.8078794 4.441329 -5.2091255 -6.5019045 14.56176 10.087235 1.5392442 0.74653995 4.836152 1.8794677 -5.2489333 10.97074 -15.651772 -13.8865 -9.929522 5.753869 -11.611161 -1.6042252 -10.762422 16.02699 -0.71530163 1.7285404 -13.61978 16.50285 -7.2978177 -11.083986 -6.35947 5.372456 3.1089752 5.6344857 22.25283 -8.200664 -11.323627 14.164875 -8.580752 -7.177003 -4.811956 -8.047581 -3.7378478 18.84119 6.7936635 5.1114955 -1.1774228 12.270985 8.997453 19.51672 6.3993096 13.030002 -3.4231215 9.40605 -16.823895 5.6873364 3.9295082 10.143141 12.185661	N-henicosanoylsphinganine-1-phosphocholine is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is henicosanoyl. It has a role as a mouse metabolite. It derives from a henicosanoic acid.
10955696	4.9850683 1.3811588 0.19339207 -1.9301425 -5.510675 -0.22798589 -2.2338562 -0.66471565 0.8330407 6.6348047 5.4960175 -1.3469293 -1.3240689 6.926487 1.5561222 1.3673304 11.61 -0.6941294 -5.401517 2.5311627 -2.7564962 -5.59283 -4.5530815 -0.7095783 -5.8362827 -0.30655885 1.0241102 10.402127 -1.5129588 -3.1343603 1.846719 1.7635643 -0.95980024 4.949565 7.17889 0.025147766 1.76502 3.2751937 -3.677025 0.33674854 -4.066113 2.698123 8.835207 -2.5719886 -0.19146697 -0.7245232 2.6744626 -1.9110435 -2.2391315 3.0717325 4.017109 -2.9776516 2.979231 -1.7776511 1.2329193 8.413711 -0.91404104 5.331898 -1.3037708 -0.5483668 6.4437494 -5.466622 -0.61259985 10.17557 -1.1680351 -2.846455 1.5962477 1.7583176 1.7075424 -1.4771916 -4.0364523 1.2984393 -4.423728 1.2486014 3.7691767 -0.8852356 0.10518101 6.41057 3.2583337 2.3750868 -3.3573873 0.4439587 1.4342256 5.9782715 2.0624456 -5.4011545 3.5342686 -3.4708655 8.988222 -2.8351505 2.250244 -1.6746905 -2.5414839 2.2421272 -1.5247533 5.701524 -1.1233411 2.8427236 -1.7276121 0.013493925 1.9002923 -5.2913995 -2.9317696 0.7517121 3.865066 3.003253 -6.1636376 -2.935419 -1.875551 6.932397 -5.390645 1.4994437 1.6888713 -2.275594 4.602936 -3.478551 -0.62027 -0.66138136 2.6512017 4.5204473 -0.83420855 2.9576664 -1.3800102 -0.728521 3.3892317 -6.7952547 5.228506 2.2068536 -1.6134936 7.3156295 0.40881112 0.57428825 -8.525281 2.390715 5.584095 1.853529 2.9428215 3.1966774 5.924176 3.9508939 -4.7915754 -1.0883913 0.77237487 2.8366573 0.29754806 -5.6688504 -5.798315 4.9788795 -2.8380752 0.8953281 -3.6802905 -1.4107227 -4.5954747 3.74775 1.842677 -0.39215416 0.68840337 3.1896768 4.010797 -2.2801423 -1.8693616 0.9037041 -5.105762 -2.2487957 -7.738027 0.30519986 7.577256 3.3985791 -3.852739 -3.1676438 1.1317005 4.364455 0.40743905 0.18938181 -1.8111116 -1.9749867 0.041918278 5.953148 -2.430652 2.5732524 -1.176779 0.72895646 -4.7155776 1.655328 2.2249806 -1.1106738 -1.9947176 1.5369102 -0.496389 0.9339623 4.100065 2.6922157 3.208652 -4.215412 4.554597 2.6730356 3.49396 -3.0249867 1.5080664 3.5420518 2.7456553 1.8151969 2.6196733 4.4227414 1.397253 3.4950356 1.8735178 -0.40283245 1.761657 4.132127 2.8951643 -1.197767 -3.6931489 -2.759463 1.8983338 1.557176 0.4698255 -1.7702613 0.002181977 3.3623245 3.9535213 -3.6742795 -1.2554022 -1.2866321 -1.1621984 -5.746026 -1.9998426 1.4663397 1.5625135 3.4202375 -0.6591164 -0.0040210932 3.410368 -0.2558392 0.6127977 2.589354 0.40972602 0.77616954 -1.7030556 -7.17773 -2.0799727 0.2843802 -2.9710503 0.7934183 -3.6565335 0.077989504 -0.56572396 3.1850939 -3.3051958 -3.36873 2.1723962 2.9173894 1.9935768 2.779872 -1.3340373 3.7558458 1.6068108 -2.7549894 1.3482823 1.0281831 -5.86162 3.7056212 -4.024773 -1.4420342 -3.5980527 -3.2050214 1.3015945 -1.7397666 4.121524 0.19144508 0.46889168 -2.13246 -2.657816 4.7180567 4.8593693 -3.3271308 -4.1356544 0.42662707 -3.4377306 -3.4052906 -8.411892 -2.7719975 -4.2232714 0.91238797 -0.1996885 -5.4740386 -7.316313 -2.3056746 6.7131553 4.134335 2.9571972 -1.9237881 9.5618925 0.30322343 -3.4816928 -9.170062 0.4090498 0.6611999 1.097883 3.6572742	7-epi-ent-eudesmane-5,11-diol is a carbobicyclic compound that is decahydronaphthalene substituted at positions 2, 4a, 8 and 8a by 2-hydroxypropan-2-yl, methyl, methyl and hydroxy groups, respectively. The (3R,4aS,5S,8aS) stereoisomer. It has a role as a bacterial metabolite and a plant metabolite. It is a carbobicyclic compound, a eudesmane sesquiterpenoid, a tertiary alcohol and a diol.
91820444	7.2240086 13.29905 2.2802203 -7.78122 -5.438837 -9.629362 -9.624042 3.26608 -12.315651 9.035358 15.269517 -7.2174726 5.696099 5.955139 3.764708 -6.2474427 6.8320684 5.1209493 -18.619707 6.1925306 -4.991579 -7.010588 -2.4974363 -9.134701 -9.361662 5.2386346 8.476112 13.69562 -6.024827 -9.331472 -1.0424321 -6.009374 -5.7779975 5.928094 17.379013 8.778599 1.4970511 4.7484627 -0.5019538 5.009674 1.539397 -6.250431 -0.59588265 0.37951684 -7.4636726 6.131027 -0.67175865 1.6162643 -4.3387713 1.4404808 9.507429 6.9836054 5.5839586 5.943481 0.7631914 -3.4870894 -2.7255135 2.7463439 1.6875412 -6.626238 1.5779853 -8.136784 -1.1958914 9.148281 2.107655 0.30955902 5.7603106 -0.16055378 5.2161856 -11.316087 9.118419 0.7603698 -7.6782913 -0.620367 -3.3654854 3.5183678 -7.753608 8.161986 3.6998022 5.460751 -4.2821913 1.0582 2.6091895 11.508855 2.1192498 -3.267974 -4.4262004 -1.7100251 10.994827 -4.9609447 4.2753687 1.1186135 7.3894086 -2.1684334 -2.409567 4.6149755 -2.217448 1.3358674 -3.2464428 2.3229535 6.4685555 -1.3466887 -7.260651 -4.1440215 -4.513868 5.1315017 -4.566274 3.6265478 4.1630664 4.4206676 -5.808575 -3.1513677 -13.2110405 -6.946922 -0.44856608 0.66610026 -10.51434 8.748663 6.530356 10.920077 13.728955 -1.5372996 5.111987 3.7025921 9.616223 -17.921078 10.8567505 13.624823 -6.56947 8.261842 9.914983 -3.9329863 -5.6227174 2.250434 9.446561 -8.101337 1.4811519 -1.1473322 14.050593 3.8876863 -1.2478513 0.35765117 4.625986 6.993167 9.530418 -16.126741 -3.4862437 7.446477 -6.388902 -3.5689545 -3.508989 -3.2248929 -12.584115 4.2487564 2.5684712 -3.0966434 -2.1469817 9.942619 14.018621 -2.3186595 -11.367879 10.152907 2.3307662 -6.054186 10.138678 0.665573 3.598555 10.011868 -1.8052446 5.245502 -3.139087 13.161847 -1.620226 2.9520514 -4.2128773 4.910579 13.890344 4.9686 -3.6711226 -5.9243803 2.8558717 2.384645 -11.06828 -1.147846 5.8377886 2.804253 -6.7479606 -2.2280366 3.3620253 6.9541445 4.4141006 12.990355 2.7938988 -5.374943 6.34388 8.1737175 9.377105 1.8202207 6.2687516 1.7454133 4.8096538 4.0012827 1.494395 -1.9480343 4.575146 -3.958177 0.93349594 -8.256045 7.1638074 -4.273268 0.88737214 3.5956705 8.372051 -6.3320847 5.145893 -3.5589037 2.2358057 -7.773741 6.124252 -3.8519266 -2.0009727 9.258534 -4.0568743 3.8972251 -14.317266 4.473609 -8.885068 -0.09641674 -4.0208774 7.1826205 4.8205643 3.060831 2.5438864 -4.0958633 6.2037897 -5.863222 4.803056 -6.4897585 -8.184645 -12.560646 -4.9268227 -2.5328898 1.6847943 -7.384733 2.6234834 8.294244 -6.742895 0.40332228 -4.9187856 10.448778 9.31853 4.22363 1.2326666 4.479311 2.8969283 -7.488052 11.24913 0.84108734 -10.148835 -5.407904 7.363997 -6.8279443 -4.509435 -4.8247495 0.81474674 6.0376387 12.501331 -1.5212265 9.661652 -3.1001391 -3.4589777 -2.691943 -1.2094375 1.7841151 1.3254558 13.427293 1.0546097 4.5694914 6.6504455 -4.405607 -9.151792 9.73413 -4.7043633 5.248712 9.806929 6.8838134 -0.61307317 -1.5853101 9.69904 8.71482 6.596634 3.1648302 4.839341 -3.9943254 0.21422425 -0.5720291 -2.057576 4.5240855 4.0364337 1.5414233	Resolvin D2(1-) is a polyunsaturated fatty acid anion that is the conjugate base of resolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin D2.
4057011	3.4615486 2.7064705 -0.073916376 -1.2815703 -2.098064 -0.043467566 -3.1914368 -1.6606294 -1.7865938 0.7938717 2.4610236 -1.1227992 -0.42916438 0.049054384 -0.18828169 2.4177742 3.4542422 1.2924645 3.1679971 2.607958 -1.6880449 1.3535526 -2.8045962 -2.5959597 -1.2061442 1.5332321 -0.1969517 2.4372604 -0.041436195 1.2388114 0.81150025 1.2165143 1.5236778 1.4096446 1.6959236 -2.191519 0.27003044 -0.087370396 -0.63928884 -0.09420573 -3.3657556 -0.16714007 1.7035079 1.2438151 3.665201 0.037602454 0.78156126 -3.149475 -1.0478231 -0.8950693 0.6917989 -2.184541 -0.4563759 -0.58397526 0.59657097 2.7177832 0.43209487 2.178992 -2.5578964 1.3682408 0.6667221 0.13322897 -2.6283042 3.1244526 1.0593033 -1.5101625 -1.3166058 0.6698197 0.21290547 0.040794585 -0.4557175 1.9236606 -1.5574226 -1.856892 0.18487547 -2.4008155 -0.99019265 1.6733758 2.6983247 0.55183107 -0.16283202 -1.2366176 -0.69496405 2.259905 0.77606493 -2.7173827 -0.06534782 -0.6509426 3.8818467 -1.8021126 0.38953963 -0.38799164 -1.5994124 1.3205247 -1.9952428 1.431838 -2.1278996 -1.5892917 -0.6891586 -1.0548232 3.6783514 -4.814981 -3.327229 -0.8107255 2.5872583 0.5370312 -2.155242 -2.0053208 -2.648686 3.89797 0.49278677 0.6725344 1.3562499 1.0586814 2.6763968 -4.7015896 0.047297742 -0.2694992 1.579481 1.0012691 0.11013894 -0.37032062 -0.5407133 -0.8765454 2.580349 -2.256725 3.107502 -0.4776854 -0.6964297 0.53676355 -0.46788818 -0.035901085 -3.255682 2.1453314 2.9620266 1.89323 2.6788335 0.53193164 1.4625764 0.70910597 -0.98985016 -1.1808714 1.6556923 1.4086124 -1.065945 -1.3529127 -0.50816715 2.4356506 -0.28124005 1.8304708 -1.8253716 1.7309123 -0.059145335 -2.3455675 -0.32468727 -1.0782318 2.370941 0.07331577 0.13550168 -0.47637126 -2.4313753 -0.5274822 -2.9108398 0.19940346 -1.9950814 -2.0209508 2.8550892 0.61109996 -0.8060346 -1.1467072 -2.552931 -1.8034145 1.6569226 -0.78481126 -0.21175551 -0.26707256 -2.3006825 3.0195026 -0.6752877 2.1963086 -0.14639731 0.82475203 -1.4639556 -0.56939423 1.757858 -2.1626296 0.23638672 0.7574459 -0.16149189 0.70940137 1.977555 0.89377683 1.2179785 0.08650941 -1.9201243 1.0743117 1.5808842 -1.5952345 0.9634233 1.0919813 1.960259 -0.34656882 1.4793067 1.782855 0.14748478 0.21866378 0.21270189 1.8199277 -2.8471813 3.1478293 0.1504809 0.30368274 0.42535844 -0.21428671 2.5835228 0.73633367 -0.2346677 -3.3604784 -2.3960547 1.1717869 4.7345915 -2.0344195 -0.85305786 -1.4308833 -0.7169937 -1.7845666 1.8561969 -2.0264874 -0.95505875 -0.073480375 -1.6488025 -0.28889003 1.5343244 -1.3107152 1.4203181 2.2082887 -0.80042225 1.5560433 0.06636302 1.20134 1.1273738 -3.1519206 -2.5654612 1.2969618 -2.7223678 -1.9807446 1.0246462 2.9810836 -1.1377553 -0.20916462 1.4028379 2.3111906 1.3402449 0.5149359 -0.9171889 1.5189323 2.9022179 -3.693002 2.2977917 -1.0996957 -3.0298479 -0.029331192 -1.3832451 -0.81994754 -4.3420434 -1.1252681 -1.0151972 0.35486448 2.328665 0.8921647 -0.081876636 -0.14949234 0.32694572 2.3896086 2.497293 -3.51102 -0.36684385 -0.7962894 -4.267947 -1.0767189 -3.3724074 -1.5676823 -2.8418593 -0.7265916 0.19371548 -2.9905653 -1.2994498 -0.14009881 1.2390988 -0.84522635 0.7625101 -1.9831165 2.594936 0.8003503 -0.13201694 -2.2476301 0.404614 -1.7436359 1.3111684 0.7851309	Piperazinium(2+) is a secondary aliphatic ammonium ion obtained by protonation of both amino groups of piperazine. It is a conjugate acid of a piperazine.
54675774	-1.6085966 3.2450395 -1.4979998 -1.6577082 -2.8575542 -5.950629 -0.46035546 3.973776 1.2892418 0.49662492 0.89973736 -5.2921057 1.6100016 4.449608 1.3487936 -1.6851909 3.4896019 0.7770717 -7.916004 3.582375 -3.4388263 -6.489663 -0.8417416 -7.322174 -0.8416683 -0.0077011883 2.0935068 4.885903 -3.35039 -3.8869433 -2.433784 -2.021781 3.6468897 5.6689534 2.0580435 5.618179 0.29002327 3.551461 0.66234833 3.7537363 -1.4219847 1.1703814 0.2651994 -4.0150204 -3.1284318 1.284802 2.5121286 0.38959545 -0.88605976 3.1839218 4.829606 0.14516138 1.0731411 4.9390817 1.4509332 -0.022992015 -1.7775065 -2.8763704 -0.92956215 -0.5546044 -1.3305364 -2.345951 0.36926305 3.0800426 -3.7167873 1.7467809 1.5774015 3.519849 0.8664257 1.9006044 4.300924 2.3045964 -4.1908665 -1.5087836 -2.4809158 -3.9514728 -4.900808 3.3267217 4.5178485 5.2643013 -1.7403647 -6.0772786 0.60751855 2.0733595 1.3125163 -2.0494754 -1.1749865 2.5246847 3.149718 -1.831113 -1.3951644 0.20766132 1.4237918 2.9351795 -0.65091944 1.4969314 1.9562869 -2.3260436 -4.123601 -0.5861025 1.0537664 -3.1109803 -6.4294963 -2.9736345 1.3354886 -0.83195853 -0.8216094 -1.1764696 -0.16026549 1.5994471 -0.79679036 -1.7765476 -3.9606423 -1.4405704 2.9587774 -2.4116235 3.0637312 1.2892001 1.8666584 6.1200376 2.3939023 -0.13545725 -5.23807 -3.6226099 2.766481 -3.1708403 6.410017 3.6081533 -1.5005409 2.682619 4.365043 1.0777836 -7.7636547 1.8029432 8.880749 2.3622973 0.3962052 -0.11366591 9.448372 5.7459874 -1.9266464 -1.9762162 -1.6329216 4.8135204 7.268497 -6.631071 -2.542286 2.9651637 -3.4293785 1.8017285 2.9427989 -0.75993264 -10.377787 -0.067682594 -0.40569848 0.8360095 8.434865 2.026715 3.1296792 -4.2524915 -5.999719 1.7374231 -2.481107 -3.359433 3.280488 -5.642859 8.457024 4.179183 -3.8698366 -0.5681583 -0.17657311 1.2872124 4.6236925 -1.1556891 0.7226697 -0.7309221 6.519351 4.1750712 -2.0493712 -0.38608333 4.2354264 -3.470347 -6.261815 -0.13762258 3.9485455 -1.8528879 -4.744174 2.227169 1.0326496 0.41129366 6.287694 3.8891294 2.0340528 -1.2501777 -4.374282 1.0837085 3.7367637 -0.36140627 -0.64298975 -2.2347093 -3.7825503 -3.883646 2.006405 4.4282985 -2.1870987 -0.087138936 3.1368716 -1.2105043 4.6446795 3.2350883 1.0562294 4.1910563 1.85817 -0.2272039 6.3252354 -0.95401776 -3.2162147 -0.30534416 3.071435 -1.3821682 -0.48657033 -0.68409294 -6.1567926 2.127131 -7.6650867 -0.9468346 1.4099745 0.41748774 -0.76653963 -2.7799902 1.3583965 4.698861 -2.2385757 -2.5343423 -1.0084677 0.16545366 2.1098619 -0.5309725 -0.5197902 -0.9514679 1.6021895 -2.8491294 -3.605849 -0.16922823 0.94463456 -4.504463 2.371866 0.63524324 -1.9239762 0.59197456 5.837084 2.4554107 -0.6410278 2.1244278 -2.6196194 -0.23634148 4.082398 -5.023403 0.9363562 -3.440693 0.18131907 -6.4243155 -3.4440112 1.2216059 -4.5659685 1.3186599 2.1923137 -0.2605234 1.8284452 -1.0797403 0.39089638 1.5420442 2.657121 6.554788 4.1491957 -0.24265583 -0.1292065 0.56598794 -1.1348081 -1.6886754 -5.193508 -1.2130902 -0.65722775 0.22613204 3.3442352 -3.058273 1.426485 0.26515967 4.0003796 -0.15397552 3.9523375 -1.3300468 4.6550674 -2.005907 0.06992899 -3.4546235 1.877934 -1.9336243 4.289692 3.4412868	5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinic acid is a pyridone that is 4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 3-carboxy-3-oxopropyl group at position 5. It is an oxo dicarboxylic acid, a pyridone and a monohydroxypyridine. It is a conjugate acid of a 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate.
11487	-2.1290784 4.703791 -1.3655125 -2.7034433 1.9797082 -5.190883 -5.906606 2.1233456 -5.606961 1.8211634 3.11196 -1.0018716 1.0298023 2.2965856 3.293958 -1.9476211 0.931268 0.6610161 -4.209178 2.5300841 -3.660475 0.72938466 0.39891663 -3.6949687 1.0120398 -1.2647932 -0.7653536 3.2082903 -0.4579162 -4.009617 -1.9961259 -0.9660452 1.1478528 0.6825681 -1.5278288 3.8604927 3.0896225 1.4480352 -0.053988703 0.121494055 -3.1400127 2.4308662 2.826296 -1.9223316 -2.613238 -2.5587957 5.711726 -2.8332756 -2.0874827 1.7741482 5.7955723 0.91902626 2.3490841 0.86704034 -2.9430537 -1.8625164 -1.3412184 -3.0032072 -5.112382 0.7230879 1.7445153 1.42007 0.18914008 0.45808843 -0.5887792 3.235521 -1.7351431 -0.60821337 -1.9565518 1.3764597 -0.60799843 3.3168287 -1.993633 1.629852 -1.4482992 0.32471156 -1.645606 2.9385402 2.2439058 4.5694675 2.3252704 -1.7712425 1.1342623 0.39684963 -3.2686512 -1.9318237 2.0883129 -3.3818517 4.8040605 0.009836853 -0.5147169 -5.946687 -0.57585454 1.9912913 1.4413562 1.2401602 -1.1887157 -0.4687818 -6.4816527 0.13559484 -3.572213 -1.5442972 -2.6326554 -1.8222687 1.9984602 0.5400108 0.3450334 -4.1859875 1.6408176 0.7645049 -2.2971785 -4.3451467 -3.2897189 -2.1897871 3.572905 -3.4504194 3.38534 1.933387 -0.7481189 3.806948 -0.109893814 -1.5054178 -2.8770223 -0.8784894 7.3602576 -4.3437257 1.8788956 3.6693392 1.0767002 -0.43694383 4.527211 0.437952 -4.520152 1.1716062 2.5894744 2.1556787 -3.743277 -6.1518316 -1.6245003 2.4870126 -0.7933824 -0.16255291 0.8901084 2.5357444 7.7783356 -4.1002784 -0.7577402 0.35281742 -4.033939 1.1971519 8.502747 -5.9476748 -8.210195 2.206037 -0.7921372 -1.193807 0.641644 -1.9772737 0.4774693 -6.3198824 0.14962488 -1.3827457 -3.6589634 -1.2516693 3.5797572 -1.0679173 7.2114506 2.24211 -2.0835505 -3.372774 -1.1521755 -3.534297 4.538694 -0.6593802 4.467023 -4.1686783 2.85774 -0.9332301 -6.257934 -0.7085146 7.40748 0.37774953 -3.3119223 0.21104729 2.8552234 1.8858843 -5.7966714 2.0678744 -2.6381276 -0.019538611 5.6962667 -3.4004188 -1.0535593 -3.1162305 -4.2636504 -2.2873123 2.683251 0.3948555 -0.2848307 -0.59143615 1.0942779 -8.490905 1.1001235 1.8248761 0.4787986 0.992791 1.2314959 -1.8483641 4.912196 2.386942 -0.96481556 6.8882437 0.9206164 1.9026242 4.11755 0.29797375 -3.0756938 2.2142456 -0.70724726 -2.7531095 2.7782116 -6.379341 -4.8777204 -3.1332517 -4.811253 1.6084726 5.5869875 -1.7706109 0.8945003 -1.6355708 -0.17007087 6.6858454 2.3444715 -1.3004096 -2.1749122 -0.4217654 -3.4233124 0.23903945 1.728285 -1.1730533 -0.17911896 -3.1890872 -2.400114 -0.08711925 -1.6695853 -1.8700119 2.5722299 -1.3046771 -4.0320415 3.23099 0.6756732 5.527694 4.3282247 -1.4374409 -3.7859178 0.20195559 3.1210372 -2.1391397 0.29884472 -4.3821216 -1.984431 -0.67381644 -4.219464 2.5049963 -5.105135 -1.739598 -2.5476537 1.7450271 0.13711871 3.8800664 1.7753791 -1.1652169 1.8348056 5.2522616 6.914805 -4.071063 2.2688293 4.805858 1.1377299 -0.06888041 -5.414636 -6.1456285 -3.4163835 5.921351 2.426523 -0.7597602 4.128326 -1.527812 2.88965 -1.4478348 1.389501 1.1955566 3.99662 -1.4063091 1.867193 -2.2116923 0.7937427 0.82835907 -0.4309595 2.7490172	Diphenylamine is an aromatic amine containing two phenyl substituents. It has been used as a fungicide for the treatment of superficial scald in apples and pears, but is no longer approved for this purpose within the European Union. It has a role as a carotogenesis inhibitor, an antioxidant, an EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor and an antifungal agrochemical. It is an aromatic amine, a secondary amino compound and a bridged diphenyl fungicide.
135413511	1.5281972 4.5089307 -0.971453 -1.6886748 1.5085531 -2.4737775 -3.9126322 2.6714823 -2.9468524 2.7148798 4.115701 -3.106598 0.62897754 5.173161 3.3442144 -4.1617403 -0.27217132 -0.16619053 -4.8823466 1.8859808 -3.0142126 -1.0994978 -3.0131712 -1.3725907 -1.3408436 0.98793995 -2.547237 2.2112446 0.07187998 -5.240684 -1.749854 -1.7294201 2.290928 1.2288861 1.7548451 1.6499659 1.1592407 0.9102314 1.4154047 -0.69995 -2.5439303 -0.25547135 1.6872295 -1.0524253 -1.7391542 1.8317326 5.131452 -3.028777 -2.0817664 -2.9384272 4.1160445 -1.6228212 2.4595258 1.6630104 -1.2808263 -0.3436226 -2.3646712 -3.6894405 -3.6516173 -0.41985556 1.9124876 -0.36345762 -0.56288755 -0.6420784 -1.3680772 2.773053 -1.4810437 0.2716927 -3.5239804 0.9643652 -0.22131893 -0.052070886 -2.0732877 -2.3027468 -1.8542407 -0.23938704 -2.6147206 3.0801659 2.974208 4.3283787 2.4388187 -2.7110202 0.2923715 0.96623564 -2.3189628 -0.12898365 0.9030888 -0.94881356 3.1588202 0.2580649 -1.8003259 -4.1441946 -0.23069726 -1.4912922 -0.12333271 2.1369555 0.9031981 -0.57600105 -3.8368182 0.36674315 -0.896169 -2.5017037 -1.8278441 0.05759628 -0.13529003 0.34970826 2.5954425 -2.1088536 2.0845327 0.70191 -1.7536299 -0.590575 -2.7231982 -2.354114 4.9102964 1.0177662 2.5759053 -1.4688783 1.2864257 4.5644107 3.131887 -3.1896412 -4.1171565 1.0116065 3.7830873 -5.255664 3.5944126 3.028659 1.6290585 0.9820179 2.9331625 -0.697292 -4.0344377 0.8431243 4.425461 2.7552958 -0.21069944 -4.63382 1.1084208 1.9689354 -0.08719765 2.3882518 2.2608378 1.8493019 5.573207 -1.3886116 -1.9613087 2.5493672 -1.7672157 0.15715793 6.144548 -2.9771793 -7.2512336 -0.4902447 -2.2103138 -0.27544904 1.0584344 -0.40360993 0.041251414 -3.7556577 2.0227582 0.14769854 -2.5828185 -0.69743156 3.1103232 -3.156003 6.6482105 2.1423068 -0.88971794 -0.47886372 0.6496459 -1.5677788 3.9281898 0.40570134 3.2826388 -1.0048138 2.366799 -1.176528 -1.1997645 -0.31157854 3.615983 -0.64128417 -2.752734 -4.88856 1.669967 -0.13640131 -5.889733 2.7084553 -0.35799682 -0.027917463 7.700341 1.2057511 -1.6618865 -0.39819437 -3.6854916 -2.0567603 1.346892 -0.8164392 0.30411083 -0.91226107 1.7900469 -6.6082764 1.8212179 2.2952898 1.2784512 1.5371307 1.4152873 -3.0589824 5.4840436 1.3967185 -2.0320969 5.746677 1.853916 2.7380826 3.0875604 0.3832578 -0.1355096 3.6786056 -0.21489507 -0.4706548 3.0586529 -7.9973426 -3.397172 -1.95103 -3.8604155 -1.4582074 3.2642646 -4.2279706 2.8209634 -2.0592656 1.3494611 5.166633 2.5138557 0.3036387 0.08097244 -1.34611 -1.503208 -0.21320808 2.1338818 -0.53944945 1.1152865 -5.926882 -4.3827744 1.027497 -0.67589307 -0.37051645 3.8909688 0.89811134 -2.3833485 0.9806066 0.5005732 4.167711 5.2059073 0.19600584 -0.7254629 0.76141936 1.2118882 -1.9708858 -0.31602237 -6.1229753 0.31536186 -0.91643614 -3.537521 2.532495 -1.5869008 -0.7005197 -1.9092653 2.549692 1.1741632 3.4898887 0.90293276 0.86251724 3.4161427 5.9875236 4.770589 -3.0203075 4.5572433 3.7377312 -0.6911589 -1.2128713 -0.8462802 -4.5440536 -2.7069497 4.161138 3.0885925 -2.257214 2.1031225 -0.46508414 0.15577161 -0.18520847 3.0938632 2.168289 2.3800642 -2.1765895 2.8622591 -2.2090497 -0.22247937 2.6530533 1.0436871 -0.041988313	Tirapazamine is a member of the class of benzotriazines that is 1,2,4-benzotriazine carrying an amino substituent at position 3 and two oxido substituents at positions 1 and 4. It has a role as an antineoplastic agent, an apoptosis inducer and an antibacterial agent. It is a N-oxide, a member of benzotriazines and an aromatic amine. It derives from a 1,2,4-benzotriazine.
440046	1.310827 2.5050502 -2.0172243 -0.33453384 -1.5865457 -0.21907614 -1.9130185 0.42461753 -0.94218796 0.81300133 1.1064867 -1.3491925 0.058084086 1.845867 -0.038591266 0.20826358 2.2232935 0.63293755 -0.950237 2.237608 -1.5648857 -0.99096775 -1.9852737 -1.8078337 -1.1696029 0.16712627 -0.26821658 1.8949788 -0.21730153 -0.9620855 0.5760051 0.5212792 1.2734255 2.9261434 2.306999 1.2070651 0.48860073 0.23545614 1.0350807 0.32463416 -1.9502515 1.0687455 1.601312 -0.51146466 -0.27617562 0.44880104 1.4967495 -1.1768031 -1.7724526 0.4139268 1.792185 -0.41687733 0.40743557 1.5197321 0.5057886 1.5813074 -0.08444923 0.5805984 -1.0734516 -0.23161225 1.1987042 -1.5858511 -0.52461404 1.9496554 -1.2026724 0.78136694 0.22940224 1.4692636 -0.25052148 0.22872236 0.79904926 1.2788275 -1.1243 -2.4106243 0.41951564 -1.135637 -0.9919994 2.384536 3.12516 1.5443486 -0.80802923 -2.1518083 0.09675628 2.455854 1.3730944 -1.58242 -0.58771646 -0.4420984 3.83177 -1.9506137 -0.17693394 -1.110355 -0.98492837 0.9973015 -1.2629409 2.082596 -0.44273376 -1.7162658 -1.4811553 -0.029778853 0.8722915 -3.7833915 -2.8071733 -1.353373 1.6788527 -0.1962816 -1.8494809 -0.43221903 -1.3906476 1.6715183 -0.42560938 0.15837032 -0.045017876 -0.8179035 1.9212592 -1.976367 0.21219102 0.55304545 1.5778353 2.714032 0.09436251 -0.022026032 -1.847474 -1.1537684 2.4638243 -1.362875 3.808789 1.2342362 -0.387346 1.9339085 0.88411784 1.6346388 -4.6013207 1.8097498 3.8806942 1.065108 1.3142594 -0.14506553 3.2797487 2.768688 -0.29221174 -0.8965888 -0.35847938 2.3333433 0.25660944 -1.7135277 -2.480131 2.577465 -1.0297389 0.99014217 -0.7225696 -0.3163321 -2.289888 -0.05589754 0.354003 -1.7254475 2.7706609 0.32133526 0.9654577 -1.83493 -1.5328085 -0.3908035 -2.9588323 -0.37484348 -0.7991129 -2.7205198 2.857647 0.9967347 -0.68202513 -0.5270667 -0.935396 -1.1188562 2.0892441 -0.71020573 0.027096614 0.3042383 -0.2992875 1.9008455 -0.083838224 1.3660178 1.3132933 -0.8413886 -2.065315 0.4993655 1.7873296 -0.4232449 -0.7471249 0.599651 -0.6087991 0.29975423 2.8494701 0.9662459 1.9865385 -1.0567166 -1.8225981 -0.12087704 1.3896133 -0.8216194 0.264522 -0.22644487 0.90960306 -0.5833654 0.72079164 2.3364334 -0.33780965 1.7482406 1.651086 -0.5476167 0.5976832 2.664004 0.20938866 1.4993935 0.9952955 0.6320017 3.9610362 0.13058311 -0.44599125 -2.298101 -0.025924146 0.75121135 1.6607769 -1.6036271 -2.34876 0.081377015 -1.6205014 -1.1828271 0.90901345 -0.7254075 -0.14646322 -0.5878337 -1.3854632 0.58701706 0.7532597 -0.8257264 0.8826163 1.5074911 0.06395593 0.7514143 0.33769283 -0.8764758 -0.40174404 -2.3949738 -2.9805155 1.0141188 -1.8758067 -1.9311597 2.3467166 1.5607195 -1.1753219 -0.44767717 2.2178264 0.83760446 1.4215624 0.29757798 -1.0885059 0.87689465 2.7234147 -2.6470847 1.0539777 -2.2764962 -2.342611 -0.43219468 -1.7372236 0.97832036 -3.6446292 -1.3313054 0.2591998 -0.28402287 1.8751154 1.0738555 -0.02525515 1.3834522 1.1257209 3.2513444 2.323886 -2.083388 -0.6283192 -0.74072474 -2.2688992 -1.4786137 -2.5028088 -1.1231501 0.1390748 0.7069887 0.7039337 -2.7768462 -0.77808225 -0.7947831 0.925768 -0.24485573 1.6816615 -1.3918839 1.8914642 -0.04536675 -0.19355683 -2.851294 1.1201489 -0.7508985 0.30685768 1.6981454	1-pyrroline-2-carboxylic acid is the product resulting from formal oxidation of DL-proline by loss of hydrogen from the nitrogen and from the carbon alpha to the carboxylic acid, with the formation of a C=N bond. It is a conjugate acid of a 1-pyrroline-2-carboxylate. It is a tautomer of a 1-pyrroline-2-carboxylic acid zwitterion.
8550	0.32447597 9.374374 -2.6288457 -2.615684 -4.0151258 -13.407885 -12.551807 -2.7151945 0.28343076 3.570648 10.415585 -8.909907 0.07406895 21.667765 6.50211 2.1614397 12.333794 1.2028317 -18.030409 15.29746 -5.0281067 -3.3130033 -1.9247335 -9.854912 -7.745172 -3.3299978 -1.7199997 19.309294 -2.169471 -3.1871445 2.5249565 -1.8745378 5.1504445 10.668533 8.034147 2.7512102 0.13439989 7.3921633 -0.10539446 -3.98897 -3.5287836 9.258552 0.88432676 -7.3365703 3.6280777 -12.28315 8.143013 -7.756651 3.4491465 8.259763 10.568635 -8.970793 6.126585 3.747211 2.38609 0.7931038 -5.738668 -4.0474167 -10.0519905 -2.3228462 -1.5675234 -2.7132826 -7.25624 14.154791 -2.5127294 -4.5501733 -0.1419718 3.063047 4.6410394 1.5221521 -1.8298678 5.750948 -4.7623906 1.9179014 -0.31448787 -4.9007072 -15.447232 18.454088 10.136161 14.363693 -5.3790617 -9.226353 -0.28847948 5.223064 2.0522506 -8.390295 -1.2244415 -7.4140916 19.702578 -6.9442983 -3.3816686 -4.200154 1.0981898 4.2735753 -0.18350355 5.6935763 0.80990547 -1.8247416 -2.5532615 -5.2264833 0.72845304 -12.644772 -12.661087 -6.6118636 8.450973 6.2258224 -0.73697895 -17.451513 -2.7031372 9.508101 -4.384016 -5.3284254 -4.8843484 0.28135777 16.243793 -8.4233465 3.0725384 3.8288553 7.053293 4.5202866 5.6972957 -0.33103633 -8.559351 -1.9701 14.524702 -19.047415 16.9004 6.3678484 -6.102179 8.590203 7.6987376 1.418145 -19.071249 10.934254 16.531338 7.174491 1.7572223 -0.746828 5.5650444 14.787884 -6.952966 -1.8678203 -3.9387555 4.41308 14.27181 -8.372065 -4.7596126 7.5603237 -8.553053 6.8482175 8.162989 0.00945369 -18.892897 3.269909 -1.5023907 3.8576577 11.764807 3.2784173 8.986186 -11.898275 -16.214731 -0.90267885 -8.003164 -4.533451 4.1586313 -9.849073 19.481094 12.392156 -11.50247 -3.6109753 1.569266 3.2201128 8.126511 0.11866631 4.140733 -3.5420184 5.0640583 10.34078 -5.3827276 2.361607 7.4251156 1.8807561 -8.202485 -2.5096073 8.320467 -7.342811 -8.851113 2.9421718 1.5592448 3.85176 7.888024 -1.3605627 4.7942424 -4.168249 -5.6927543 1.7426493 7.607492 -5.0312953 0.7231443 2.7537384 5.707576 -5.633896 6.175892 7.336007 5.923804 5.379781 1.4383234 0.594001 5.4866395 9.55695 -1.3572383 4.0934076 -1.8092629 -3.0491548 6.856692 4.7117844 -0.23634773 1.9820496 -1.5217843 -1.690488 8.458898 -12.673028 -6.9486628 -1.1946492 -10.313947 -5.652303 4.34422 -2.9205196 1.9452757 -3.3036106 6.2972875 9.660929 2.5788777 -3.42722 -0.45128122 5.3106537 0.63449395 1.5451318 -2.5374866 -2.9340203 -0.03564351 -7.573831 -5.3188896 -0.10024822 -3.3606248 -5.047491 4.937949 1.2724918 -4.6896267 -1.4450648 3.7678866 5.540237 7.323407 -2.1650932 -3.582503 4.794468 2.9901536 -12.241555 2.0641663 -4.697384 -6.773461 -4.5993295 -9.869305 2.8093395 -11.107116 -2.7774324 -5.8357425 0.069751166 3.1083117 4.989708 1.8222864 -6.3166876 2.9243233 11.95282 17.620697 -6.787309 3.8559058 0.2562987 -0.7239184 -4.244486 -16.887354 -10.100466 -12.950437 9.493822 5.7371264 -10.0028515 3.9372275 -3.2597182 8.016273 -3.6993117 2.0050683 -1.2921746 19.42591 -6.2896013 2.8996727 -10.510063 -0.53236264 -3.866141 3.0856037 12.110533	Deserpidine is an alkaloid ester, a methyl ester, a benzoate ester, an organic heteropentacyclic compound and a yohimban alkaloid. It derives from a hydride of a yohimban.
135563657	0.5920068 1.4157283 0.8614175 -3.0206342 0.37390867 -3.1481209 -0.67832077 2.2344346 -2.7921855 1.4821682 3.5936835 -5.063296 0.24923173 -1.568897 -1.3745841 -1.6474117 -1.9887569 1.1263216 -3.5479546 0.30032685 -3.8287995 -2.7722166 -1.0434093 -5.0959206 -0.45541185 2.514594 0.5868653 1.9487016 -1.8348329 -2.9164782 0.23702997 -2.826806 -0.20490167 3.2708924 2.524589 2.699991 -1.5388706 4.0435143 0.45091143 3.7574518 -1.6960088 -3.8433602 -0.5747762 -0.83160895 -3.893414 1.0315394 -0.26712447 1.4239011 -0.7950636 3.3360999 3.466166 1.0572435 1.7189404 2.3533072 1.74392 -1.8132999 1.402311 -0.64215136 -0.23333764 -0.84874 -0.5660646 -4.0681 1.6967033 5.034418 0.095003486 1.62786 0.5056677 -0.9036503 1.1637994 -0.016541973 0.12538975 0.10668859 -2.1634212 0.94586396 -1.4267958 0.100039065 -1.1654975 1.736001 0.006979257 1.9350368 -2.8667321 -1.2322229 0.29564375 3.387759 1.3540558 -2.0228288 1.4104753 1.8934087 3.196329 0.04203179 0.85167545 2.0952444 0.8997097 0.12414616 -0.8717039 0.92333436 0.19985715 -0.17965192 0.50314033 1.3109375 1.5994836 1.8299357 -2.3603914 -1.091968 -2.3317332 1.1608137 -0.12968859 0.5186814 -0.16665706 2.881857 -1.7629292 -0.11191292 -2.8648577 -0.3277789 0.85692227 -0.7695527 0.2820166 2.0538034 3.1786287 3.028078 3.6393976 1.3857594 -3.2038872 -1.0189272 0.51031685 -4.115039 3.6213021 4.743337 -0.13132441 0.76238567 4.604157 -0.9397375 -2.862593 1.8622923 2.4598505 -0.24993823 1.2262229 0.6285597 6.4029565 -0.70890725 -2.239437 0.2576303 0.9788908 3.1738958 4.8295016 -5.201019 -1.3139179 3.5914323 -2.267913 1.5150869 0.32274598 0.51723546 -4.034979 0.9186575 -0.2366837 0.8623827 3.4281452 3.3478892 4.2378874 0.15232053 -3.9276404 1.1652057 -1.5489655 -3.236697 1.9229162 -1.9669627 3.7437956 2.7491405 -3.0500052 2.708434 1.1416178 4.059671 -0.0042164577 -0.25118804 -0.5074096 -0.59888816 6.3076572 2.6243138 -4.401926 -6.2226458 2.0587616 0.31947944 -2.797786 0.894619 3.1981573 1.4564326 -1.7686045 0.020386731 2.4788926 3.3453932 2.026834 5.7388864 -0.647145 -1.4127924 -1.7080953 0.87599105 0.17940515 2.2205431 2.1707523 0.6313855 -3.2187748 0.23514552 0.7012692 1.7916235 -0.16513413 -1.7952614 1.3060539 0.0060726777 0.8983996 1.8234682 -1.2138157 -0.23324063 1.012745 -2.4612694 1.1056142 -0.032553002 -3.2194757 -1.0439708 3.3725793 -1.1773274 -1.1422938 3.078619 -2.058626 1.9820037 -6.781871 0.43947017 -2.7915528 0.27839896 -3.1892037 3.4511712 -0.3196789 1.9294472 -2.6711574 -1.8022385 1.675636 -0.080743454 3.4896438 0.10293518 -1.2612135 0.67424923 0.20864357 -0.149234 0.6189435 -0.4385943 0.988129 -0.9465607 -0.29508013 -0.27592412 -3.4567556 2.4077916 3.0403655 0.47017944 -0.5455255 1.9768695 0.025288776 -0.7432784 2.5568445 -3.7631903 -0.46946168 -0.8250099 0.697048 -2.1068637 -0.2008385 -1.7094978 2.140189 0.9455154 2.240461 -1.8224753 4.4335284 -0.91439676 -1.5990847 -1.2384561 0.9343631 1.7148464 2.1529012 1.6820781 -1.1146908 -0.5959966 0.85809726 -2.0872316 -2.54574 -0.4105797 -1.2387397 -0.3795065 4.014355 0.7802098 0.17712325 -0.03476578 2.7060938 1.4900022 4.8965306 0.6420437 2.644116 -1.8427956 0.17660148 -3.9922993 0.88268036 -0.36530167 2.5616455 2.2497587	1-carboxyheptan-1-aminium is an alpha-amino-acid cation that is the conjugate acid of 2-aminooctanoic acid, arising from protonation of the amino group. It is a conjugate acid of a 2-aminooctanoic acid.
688372	-1.7058874 3.5201135 -1.7446293 -3.992463 0.9081065 -6.428888 -4.5504265 2.8052006 -4.487559 1.5739 4.0940676 -4.7001615 1.607994 1.9233369 2.139651 -2.3082151 0.4483165 -0.23818381 -6.572688 3.2893608 -5.0296965 -1.8416243 0.4400962 -4.446417 0.89233553 -0.47562462 -0.4317596 4.4001975 -2.4167533 -4.9686 -0.70481443 -1.9295561 1.5059443 2.928621 -0.21221055 3.5676715 1.4126203 1.7639456 0.104476795 2.7892947 -2.5108607 2.330063 1.0659832 -3.066985 -3.0580316 -1.831812 5.4461484 -2.1876628 -2.017582 2.880456 5.541077 1.1617821 1.4999413 1.8000623 -1.1538365 -1.193584 -0.81928813 -2.389043 -3.5141068 -0.738564 -0.5101734 -0.47750205 1.5735608 1.3087742 -3.0719755 2.8254163 0.93351316 1.1985768 -1.999048 1.7752601 0.40152982 3.7885897 -3.3221931 0.5792746 -2.956464 0.00012589246 -3.0621278 2.5424569 3.4480217 6.566444 -0.28532854 -2.1063004 -0.34511226 1.1712244 -0.15792704 -1.9257715 0.61851525 -0.9357151 5.236629 -0.9997116 -2.1509366 -4.966904 -2.1610389 2.7758226 0.87338 2.0472472 0.23275866 0.032163836 -6.235454 1.1197449 -2.0725548 -1.8494785 -2.337876 -1.6510471 1.6084701 -1.3127674 -0.3601426 -4.124172 0.48524123 1.2763395 -3.372296 -4.218128 -4.0474353 -0.7155169 4.2101693 -2.3815465 3.5324645 1.8078264 0.36115885 4.7861114 0.6567953 -2.108944 -3.2769995 -0.5468319 6.1497126 -4.610892 4.070389 6.135718 0.18095508 0.16370827 5.824002 0.8867305 -5.381303 1.5490369 4.084569 1.3136272 -3.9149897 -4.187247 1.7214695 2.807959 -1.0448592 -1.3973091 0.006695349 2.806091 7.7429557 -5.3820586 -1.6480328 1.6529421 -5.288463 0.5844769 6.960581 -4.503036 -7.8572016 2.4486287 -1.1929028 -0.7667773 1.7866485 -0.13210759 0.61083114 -6.059566 -0.8378614 -1.6243044 -3.387513 -2.8734498 3.848664 -3.2687955 7.5753527 2.8047364 -2.4329157 -3.4532073 -1.8964814 -0.78078 3.6338904 0.034757435 2.9694037 -3.9666257 4.748271 1.0481737 -6.712734 -2.8926353 7.247376 -0.67219764 -3.9168012 0.37878728 3.8472223 1.9105859 -5.6144023 1.9790281 -1.6183195 1.614764 6.8921957 -1.455623 0.120441616 -3.161505 -3.9061384 -2.1417146 3.2212958 0.99034095 -0.713472 -1.836439 0.18860103 -7.870543 1.9061475 2.243622 -0.3095797 1.1599146 2.0279355 -0.9139615 5.415564 2.8738515 -0.09112647 4.788489 0.2745875 2.031689 3.5699441 2.215687 -3.2482245 2.7963688 -0.11964499 -1.2710638 2.305737 -4.821901 -6.035866 -2.5212953 -6.116273 1.9348203 3.4037945 -0.9071373 -0.57751167 -0.50964916 1.0404575 7.831718 -0.5676384 -3.1613574 -1.3170778 0.6475477 -0.91624236 0.35628557 2.1512542 -1.4306312 0.79246926 -1.8790351 -1.6887294 -0.4682738 -0.70486784 -1.7890464 1.9720613 -0.48677543 -4.4553676 2.2760878 2.5388927 5.1500077 3.1945777 -0.5410689 -4.470742 1.2047269 3.7074788 -1.8356737 1.5605334 -3.707718 -1.1929349 -2.2866452 -3.3216965 3.1840546 -3.3328736 -0.11380594 -0.726903 2.3123958 1.6690359 2.196145 1.1872064 -1.583353 1.4538848 5.8138657 7.661569 -3.9987347 2.431613 4.6047497 0.5594954 -0.2848994 -6.0065002 -5.241012 -2.7408292 6.043746 3.7713544 -1.8204623 3.0666485 -0.5071601 3.3810995 -1.6139692 3.7073898 0.032019295 4.7262974 -2.8032587 0.2705037 -4.393258 0.57547575 0.8415544 0.8020294 2.9326234	L-alanine 2-naphthylamide is an L-alanine derivative that is the amide obtained by formal condensation of the carboxy group of L-alanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-alanine derivative.
129011076	2.0595622 15.74201 -0.36714196 -22.535013 -8.374807 -25.429317 -5.465516 13.840272 2.0466268 23.876707 18.767668 -16.87886 7.7552595 12.990584 13.572162 -21.60164 14.947509 -4.1941214 -50.1711 -4.6027317 -5.996361 -27.269962 -21.504797 -27.525265 -19.404291 -0.09351607 9.384318 45.956272 -12.812313 -22.278004 -3.1344903 -3.0771382 8.4797535 13.752616 39.60373 12.431572 -4.3271093 22.331148 2.1040764 0.57597053 2.7974744 -5.1135693 -2.222965 -19.160936 -24.902996 10.1163 0.8386808 10.132047 -5.275551 26.967743 28.080116 -12.647399 31.077559 23.737514 29.019907 -9.9479 -11.078463 -0.024973817 -8.8998165 -19.901253 17.690063 -22.716095 4.287578 31.919363 -14.740029 10.0845375 12.169944 -6.66594 21.720161 -7.8851137 13.547453 15.58001 -39.22026 10.1967745 -8.32091 -2.4817219 -32.941345 15.722401 9.961726 -10.006123 -23.752474 -7.27049 -12.768489 11.832248 8.5589905 -1.551604 14.110293 -1.405333 25.005123 -8.973853 -4.3737 9.894153 24.031647 6.003355 -5.000667 -4.282458 25.200493 2.11481 12.053234 -6.1210012 18.609161 0.3204346 -30.518354 -11.697537 -7.1468396 13.618958 -3.1278589 -5.0404596 17.740604 18.947996 -18.369707 10.409451 -25.409372 -5.1009135 7.093047 -15.7239685 -15.858015 11.293229 24.18584 36.29303 33.479477 6.121389 7.617488 8.309583 11.112575 -56.88264 37.9809 31.999598 -13.624077 31.404745 16.157515 -1.5883412 -34.95234 29.76728 41.733055 -2.3830905 5.0221105 5.8050356 60.53757 34.45199 -23.611172 -0.36028284 -1.3266957 22.455658 35.98117 -65.50477 -11.672937 26.593426 -46.97025 7.0612655 -5.0505853 3.7048032 -48.15412 18.076216 10.924132 0.52337164 31.407583 41.732533 57.760113 -19.548264 -51.796597 11.8547535 -17.283125 -24.002401 14.191421 -6.6261687 28.287867 32.299274 -30.34785 7.172702 19.232796 37.28698 4.1247616 6.5271177 -18.67937 -9.703888 43.99071 33.513733 -13.845727 -17.707195 -8.873531 4.084154 -27.617851 -2.5686355 22.182665 4.896708 -8.550328 -4.9681883 4.2899547 5.1901135 7.4795284 39.739742 13.439628 -4.5713134 1.3080657 10.02906 20.250362 2.306345 5.1297092 13.823875 -5.9846244 -1.4056214 18.325209 26.938505 3.1059444 -5.7155795 4.7975616 -8.528167 9.210408 11.259712 -15.020298 6.162628 -5.8304744 -26.004091 4.6555266 -0.045393065 5.0255527 -2.1034956 28.742493 -9.212128 -3.917647 22.966969 -19.68008 19.718512 -35.92849 5.823965 -17.919703 8.761816 1.8095535 11.587816 2.4725037 9.785576 -9.744972 -15.341974 7.9002833 4.5431385 21.736881 -16.586945 -23.263878 -25.805136 -5.088704 9.41913 0.56793034 -14.609623 4.0644054 11.412108 0.9801862 -5.5329385 -10.454316 20.43607 11.494095 0.5701549 -2.2280114 7.4868464 10.449651 0.7235651 13.661788 -29.285202 -13.790669 -4.628506 -9.163085 -32.046047 -7.92048 -2.1864786 6.406895 12.965999 15.678796 13.391937 21.078753 -10.2497 -12.0897255 -4.1555696 14.904761 6.7646723 15.838679 32.535526 -2.9436407 -6.9271083 17.79467 6.812922 -23.224886 20.322279 -17.057121 -5.766675 26.079683 -12.042794 -7.4743595 -10.033823 35.93431 21.327549 27.64293 4.89289 28.239693 3.8109338 4.3329434 -28.15139 0.8940401 10.492613 14.922763 10.671427	Alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. Major species at pH 7.3. It is a conjugate base of an alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.
86289381	-1.9953222 2.503617 -1.7784789 -1.8008487 -1.4695401 -5.312497 -2.7321694 2.349745 0.29368243 0.91238064 3.6336756 -5.129439 -0.13570897 4.973698 2.92764 -0.2929063 2.619592 -0.07694159 -6.34116 2.6999664 -2.8616672 -4.4814644 0.6208988 -3.8074267 0.5366376 -0.2720141 -0.6439912 3.3996644 -2.029226 -3.2946265 -1.1299872 -1.6015049 2.9001074 3.2748833 0.27251238 4.114816 0.012465946 1.6832839 0.54467833 1.0561844 -1.6509103 1.253395 -0.7478654 -4.065576 1.0010856 0.25046095 4.2274837 -1.4095091 -0.24101701 3.3955097 4.2882695 -0.37506992 1.4529251 3.283344 -0.002933722 0.33718896 -3.9588108 -2.9888706 -1.13901 -0.17934293 -1.0066286 -1.7950047 -1.1962298 -0.4626435 -1.4942677 0.35548836 2.2540417 2.0136669 -0.9464177 2.3369143 3.2898202 -0.08230302 -0.8141147 -0.49868405 -2.5495572 -3.1627386 -3.8767235 3.7715795 4.793707 4.149932 0.94929487 -4.167252 0.113241255 0.14664498 0.8950577 -1.1393363 -1.1801921 0.4492439 4.364339 -1.8523325 -1.1769077 -2.6276157 -0.51218593 0.176649 0.72745496 0.92570204 1.9700409 -0.80787784 -3.905946 0.2345123 -0.56533027 -4.1160007 -4.4735208 -1.517501 2.1457214 -0.8264736 -0.69654465 -1.7088735 0.85371614 -0.10773504 -1.6805904 -1.3961202 -1.3081993 -0.9515946 4.0833907 -1.4871805 1.2885197 -0.38846743 1.75183 4.2119718 2.5052195 -1.2850896 -3.4032855 -2.3753183 3.8358135 -2.4972732 3.37387 4.0228953 -1.5245427 0.6057919 1.7657641 1.2825397 -5.4120083 -0.19850577 6.0870223 3.8638282 -0.37615106 -2.56054 4.128937 4.7121577 -1.8802495 -1.2934475 -2.2623951 2.2719717 6.0446844 -4.7664742 -1.8921999 1.2205843 -2.6685138 0.55833805 4.61088 -1.8536129 -8.0708685 0.7699262 -0.69156635 1.1732973 4.754111 0.13809443 0.06040694 -3.4996018 -1.5304358 -0.051237404 -1.0346687 -1.2287531 5.175471 -3.6432252 5.7325315 1.6966153 -2.6020896 -2.2379456 0.24775514 0.20584884 4.1908712 -1.88781 0.8321739 -0.72643113 3.7207425 2.1126428 -0.9851748 1.4835904 2.5292428 -1.783551 -5.9583707 -1.4918106 1.0820702 -1.0796875 -3.5965426 2.488999 0.040856138 0.72601783 3.2984393 -0.13430025 1.2222881 1.2232611 -4.47067 -0.53204864 3.1044881 -1.2793678 -1.2725754 -1.9796052 -1.2381144 -4.183983 0.40544122 2.639903 -1.5474445 0.48350236 1.3215292 -2.0584388 3.1602368 2.0284004 -0.63809156 4.1093 0.6643402 -0.24193427 3.7784264 -0.7743405 -1.4708728 1.8105259 1.0027442 -1.6459455 0.7607376 -3.039688 -4.562172 0.07507974 -3.580965 -0.3130765 3.388255 -1.1662221 0.22931442 -3.9611058 1.4819621 5.4359484 1.2326404 -1.2741439 -1.9966027 -0.6912323 -1.6247966 0.22336 1.1251321 -1.3383315 0.45494872 -3.524629 -3.3085518 0.9015373 0.7283823 -2.67698 2.8685696 1.1784554 -1.6625782 0.5437184 2.9179177 3.3814077 1.6499444 0.72084427 -2.90653 -0.60310346 2.0792623 -2.4439368 1.3072486 -3.7197022 0.4125196 -3.494532 -2.8040183 2.4675806 -4.802426 -0.033376157 0.18848789 0.24337302 0.23164895 1.2504495 1.7751374 -0.68214947 0.9845753 7.032587 5.235342 -0.7188073 2.4704294 2.5306382 0.36808288 -0.41069186 -4.6862006 -2.9948466 -1.1743827 3.000052 3.8437915 -3.5162075 1.3752308 -0.023366824 3.053683 1.1922538 1.6154598 0.37117544 3.6791253 -2.1074128 1.4364966 -2.9055367 1.7117279 -1.2491314 2.2950096 3.1378171	Stipitatate(1-) is a hydroxy monocarboxylic acid anion that is the conjugate base of stipitatic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a stipitatic acid. It is a conjugate acid of a stipitatate(2-).
50909808	-2.1145506 2.787761 -2.2552304 -2.6617126 0.41752413 -8.75752 -7.6261525 3.5515895 -0.26824957 1.2579812 6.8468156 -8.967375 -1.1014669 10.686296 6.323783 -1.6742678 4.8867545 0.61188626 -11.190129 4.462475 -3.3652453 -7.340381 -2.7988386 -4.894576 0.90105665 -0.5189847 -2.7463388 7.7865777 -1.738309 -3.4396946 0.81056744 -1.6824871 5.244707 2.5568078 1.2397362 4.1937666 -0.33146793 3.039465 -0.062202476 -2.6870306 -2.3219063 1.7043628 0.36495128 -6.1083283 4.505812 -3.548617 8.811792 -5.2124496 0.24806812 5.551438 6.9177585 -1.6990191 4.7244306 4.9758296 -1.3389307 1.9371569 -7.5066466 -5.2574053 -4.0559244 -0.0066709258 -0.91799355 -3.0711682 -3.9892976 0.9926969 -0.7085481 0.48043883 2.908222 2.8337035 -1.184973 3.843333 2.3890095 -2.2125487 1.0010637 0.2255947 -2.3281481 -3.969152 -7.523497 12.231411 9.103996 6.2333694 1.546889 -4.8754025 1.7818372 0.42338493 0.9888356 -1.1475224 0.8957448 -3.4775188 10.924452 -5.058083 -2.4509683 -6.599718 -2.1510115 -2.3305457 -0.44159773 0.81170547 1.3542377 0.460767 -4.609418 0.7871509 -1.8538663 -9.206815 -7.9554973 -3.8464508 7.172888 2.0167754 0.4433185 -5.155217 3.6044514 -0.5228321 -4.070679 -0.6572293 -2.1734817 -0.43237218 9.528887 -4.8504987 -0.27639204 -1.7465074 4.5989265 8.421203 4.6956415 -0.49287385 -4.1667404 -1.2170346 8.60076 -8.051731 5.4468427 7.656756 -3.4817834 1.5652784 2.3408573 1.9892744 -7.1688704 1.1222414 11.280224 7.0349956 -0.27706096 -5.565694 2.5465403 8.514944 -1.7179841 -1.8761373 -1.9125082 5.890505 8.523393 -6.0966163 -0.5176668 -0.106916845 -7.233117 -1.1250491 7.954441 -2.8694808 -13.513579 1.6726772 -2.8093376 1.0433286 6.30035 -0.69902337 -0.5589531 -8.2954035 -2.7229302 0.19557865 -1.2663391 -3.9534967 9.789215 -3.314577 10.116411 3.5364385 -2.2772593 -5.289738 -0.30879584 2.098768 7.111306 -3.329717 0.16624174 -1.3918543 4.078653 1.9856974 -2.8951828 4.4080257 3.0779665 -1.2616313 -10.328882 -4.158172 2.5624716 -0.7823173 -5.0023003 3.7905023 0.1287993 1.3243074 5.7441845 -3.2058651 0.21529011 2.5495372 -7.103429 -3.0302532 5.748102 -1.9053075 -2.5181303 -1.5058107 1.3623898 -8.323278 1.139289 4.11413 0.3029792 0.64570427 -1.0164485 -2.5033991 4.423524 2.2547715 -1.2878917 5.7416263 1.6471827 -1.8199024 5.670891 2.1089873 0.2899272 3.312319 -4.0690675 -2.9881485 3.170725 -9.232206 -7.3275094 -4.540207 -4.5007734 -1.5938541 8.762403 -4.594057 2.8830543 -5.94787 3.0288231 7.8148847 5.652971 -1.5803955 -3.5245786 -0.92357886 -4.0290785 2.683193 0.37957454 -3.0419283 0.7008923 -9.120459 -8.642321 1.5596104 1.9020956 -3.764597 5.280378 1.2388461 -5.29782 0.22165793 2.8781042 6.451932 5.012835 0.9433574 -5.1294127 -0.7581994 4.1677356 -5.080314 0.5475875 -9.316516 -0.6466671 -6.5014863 -4.199352 6.3989697 -9.499355 -0.221938 -3.5034359 0.86727345 -0.071023844 6.066389 3.1084719 -3.3058696 0.7878316 10.411623 11.854615 -3.0297062 4.314599 5.166369 -0.21280015 -0.84945685 -10.669593 -6.3850484 -5.13537 9.278192 5.245397 -6.1056376 1.8930235 -0.86585826 8.654978 2.1714458 0.5493078 1.9834704 7.6010056 -2.5136323 3.8757315 -6.0900936 2.0215871 -2.204467 1.4431349 6.300564	5-hydroxypseudobaptigenin(1-) is a phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of 5-hydroxypseudobaptigenin. It is a conjugate base of a 5-hydroxypseudobaptigenin.
86289103	0.11052126 17.73619 7.5792494 -16.26692 -0.4971577 -37.025665 2.519716 13.368665 8.522517 4.226031 14.50244 -17.103891 -5.276425 3.7110093 -1.6963465 -13.713636 -1.4059548 -5.537681 -33.527416 17.941835 -26.940884 -24.927883 -19.829035 -18.556559 -16.83554 5.176877 10.447029 16.27089 -8.124031 -20.927778 0.79368454 -13.5337 2.4738173 20.436552 24.833424 10.659814 -0.29334635 18.174524 -0.8296325 14.968559 -12.777391 1.3247691 -5.937058 -6.2932568 -23.35721 -0.87109566 4.7438755 8.742369 -6.3021827 22.103024 28.558235 -0.43745863 12.729975 12.763122 26.129017 -7.9292183 5.715634 4.107368 -10.681942 -5.7110305 3.984181 -11.331992 14.5785475 13.114843 -14.548141 10.507542 14.437777 7.717427 7.5987453 -6.7681065 2.5693135 16.228512 -27.091986 4.308015 -11.610764 -3.9178462 -28.896135 7.8415914 2.591789 16.437033 -22.339754 -19.406559 -8.925926 10.3992195 9.118336 -10.411198 12.333948 17.46323 18.822897 -2.8188655 -4.987145 1.288193 -0.3063493 12.437926 -10.488633 1.8917928 15.08612 -0.47276253 -4.3354354 1.7487489 12.781224 6.998615 -21.914854 -8.585 2.8662677 -6.4485903 -3.9453435 -6.070812 1.1572609 22.246037 -21.899553 -10.051824 -11.707932 3.8931634 20.708282 -7.1412435 1.0964019 7.60698 16.50364 16.964457 22.064644 -2.2530634 -25.539835 -5.9923043 16.606506 -34.69455 39.735107 29.482145 -6.0655637 18.394012 21.678844 4.762032 -27.845049 28.816689 32.744526 0.84101915 6.8028574 -3.6319022 38.80778 14.342845 -4.3879113 -8.668134 6.1066194 18.692759 39.433006 -26.151443 -4.0813313 30.167208 -22.896286 -0.633536 14.163773 4.478883 -27.397589 3.8873472 0.46571097 3.4843068 28.730413 17.355438 30.01684 -12.017929 -31.30453 2.9039776 -22.597242 -15.732405 10.56263 -20.964523 43.55865 15.097104 -26.443426 1.8624872 6.544898 21.723667 11.657214 -2.6809804 -3.279491 -12.188096 35.678684 26.643476 -12.896169 -21.834415 4.2973595 1.6490307 -15.448382 7.459243 11.131364 -1.3769001 -4.3009176 -0.6880026 9.306222 7.8846183 22.448805 21.237951 6.4256244 -4.2711353 -9.697145 5.8515744 9.049082 3.9991121 -0.47827026 -0.71731204 -15.514436 -11.3960905 12.07915 26.40304 5.1217146 -0.31108677 10.298947 4.6134243 11.8697195 17.530779 3.0971842 -6.148935 -6.6344285 -1.9962424 -2.8334706 13.399067 -14.476938 2.4421613 14.371324 -1.8832021 -2.539882 -0.5765082 -13.534947 10.69614 -21.803783 -10.054337 -11.394514 4.165992 -9.572978 9.419184 0.22932103 11.084619 -13.279786 -4.5365267 4.073698 0.82121384 21.988903 -3.1848783 -12.435378 -0.64671314 9.90488 -0.44347444 -4.0733857 -10.0831585 15.899843 -5.3714232 0.5568582 -5.136865 -11.058596 2.8760247 19.782751 10.803208 -0.23687251 10.328994 -2.5452983 9.494714 11.728277 -21.37836 -0.20263678 1.7371149 0.13613926 -12.597623 -1.7232256 -1.2534364 6.134883 -1.9280459 7.193182 11.157259 19.427818 -10.177762 -0.38711023 1.873361 11.915815 6.418236 30.014067 9.495778 2.5305836 -8.415987 -1.1164253 4.929673 -6.478959 -5.275947 -8.400694 6.132294 22.758307 -8.542878 -4.2130327 -5.693579 15.569514 -1.6002327 25.359478 -5.9085865 27.656935 -15.223768 0.7117634 -25.8306 -8.25775 -1.060267 15.471244 10.229102	UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) is uDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine.
53262847	6.8808236 4.4237733 -1.8051734 -3.4605324 -6.441156 -1.3237314 -4.429659 2.1913736 1.6952809 11.736175 7.9796762 -9.032907 -1.5972772 15.093005 3.3188891 -1.8532712 20.157328 -2.941856 -12.475641 3.307899 -4.2486715 -13.143936 -6.4149556 -3.641214 -10.34116 4.2911057 1.304896 20.99389 -2.2056863 -7.6972256 1.2146795 1.2992579 -1.2390554 10.496823 12.134252 0.3507226 -1.4912255 6.589056 -5.9765697 1.0267967 -5.2305264 2.3175526 14.423016 -7.4705644 -5.611945 -4.3285136 2.62417 -1.230103 -0.09735148 8.144351 6.7960343 -5.837204 8.650804 1.7537332 4.603369 12.271914 0.32586625 5.7956934 -1.2271705 -1.9372059 9.733819 -10.133498 -2.5907602 15.525513 -2.4459646 -6.01795 4.210092 6.5316815 4.9228935 -4.3451943 -4.979421 4.3339744 -10.809278 0.12195731 5.352545 -4.5331936 -2.928788 10.972479 6.2337713 5.528182 -4.546579 -1.4355083 -0.059876665 10.254894 4.126455 -4.53695 5.7147665 -4.7403083 14.432834 -6.612829 2.1703157 1.0988132 0.15910572 2.7325945 -0.92935723 5.9371057 3.0728788 5.6848707 -2.9861412 -1.1552674 3.6489384 -11.796031 -7.785735 1.0439752 4.058586 6.7552066 -7.307436 -8.68536 -0.08393097 13.442367 -10.187653 4.1378865 -2.1791933 -3.3855288 4.961827 -5.1992936 0.88748413 -3.690011 6.7200217 10.847955 4.5411 3.502599 -2.7363374 -3.0203316 6.790694 -16.323917 11.035718 2.4585323 -3.858399 14.080407 4.5039754 -2.3939896 -12.089969 3.5390186 11.622345 4.710403 4.350454 8.433162 14.488511 10.684066 -11.106472 -2.1327932 -0.7531154 6.571884 5.739908 -13.277257 -8.484245 8.03012 -10.8754835 1.8656199 -5.359551 -3.7956734 -13.112201 5.6940517 3.508121 -0.6877055 5.831403 10.319436 12.117361 -8.101874 -7.575058 4.2442117 -7.036948 -8.473472 -10.866824 1.7311302 11.253268 6.9311724 -7.830061 -3.1524034 2.448219 9.280994 -0.1282752 2.5439975 -2.7149956 -6.9340763 1.3396544 11.236338 -3.296588 1.1976707 0.4947189 4.170113 -6.3120117 -0.81467086 7.673107 -1.5620273 -9.212598 3.2446327 4.410595 4.8757997 8.946282 8.153325 3.7121003 -6.2748404 4.6160827 2.2767437 7.0018787 -1.9754801 3.5413613 5.039355 0.7328554 -0.95277196 7.531608 10.553595 -1.7006097 0.78052354 4.2323647 -0.69537425 4.3741493 7.0246444 1.281924 3.2598011 -5.422429 -10.175221 3.0579093 1.9387611 -2.085804 -2.1176343 4.4735403 2.1015363 7.408947 -4.475333 -6.4736767 2.8933654 -6.7754583 -8.775533 -3.6778636 2.7830524 0.6758334 5.385263 1.5000868 2.8222759 3.1071754 -7.99727 1.8546741 4.681184 9.7350025 -1.6927679 -2.0332124 -12.639954 -3.6089869 2.9720504 -4.6698694 0.63986814 -6.3011317 -1.0510052 0.42100465 4.8465714 -3.9295156 -4.3011045 3.0797477 6.096063 -3.7314465 2.7755127 0.8737488 10.132023 8.421247 -7.0753775 0.12203923 -1.5032991 -8.594776 0.6172442 -6.9662924 -1.9204543 -4.46193 -3.1106534 3.3695853 -2.3579779 5.5255713 -3.8032277 -3.0001345 -1.9039831 -1.3333094 9.876665 6.8413014 -2.6916943 -3.583152 3.0889156 -0.8817372 -6.882115 -15.424182 -3.12532 -4.8559256 -0.7882948 1.7707467 -7.348495 -12.145335 -3.0146596 13.364149 5.099573 6.80008 -0.795825 18.851686 3.563375 -5.0741596 -17.464108 4.9776278 0.16141659 2.4936705 9.76137	Lamesticumin B is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a diol, a triterpenoid and a methyl ester.
10285298	-1.2459692 8.597929 -2.8731668 -4.6644545 15.575932 -13.048773 -13.438233 7.2147007 -12.371386 6.049922 16.522577 -17.523478 4.821183 26.212881 9.611599 -11.489506 -1.0729076 5.012281 -19.596228 7.2918763 -4.1494904 -4.5733156 -6.241589 -10.05657 -1.8766867 7.3405156 -6.277106 17.488674 -5.2360816 -19.002478 -2.3834054 -10.706174 5.301469 0.75099564 4.544794 9.075063 4.666188 13.982604 -0.5080882 1.1291971 -5.8106523 -2.3207884 2.9910245 -4.1557055 -12.31618 1.2172227 15.031629 -9.164798 2.4540696 -8.15973 12.353387 -5.1579733 10.517304 2.4465113 -2.374854 -8.618326 -10.947773 -7.452115 -7.0345845 -4.7638383 2.3043253 -3.8547995 -2.9749887 5.2036467 1.0064741 7.7057137 -7.4766307 -4.2445993 -6.146388 -3.5445445 2.109614 -1.2287433 -2.6768098 1.4016361 -1.2094332 -0.47501466 -16.434143 13.6328745 11.816289 15.377812 8.47224 -4.3183923 1.5495268 6.907398 -6.610442 0.6963625 5.2494226 -6.701559 18.53143 -5.6793528 -7.60002 -8.989425 10.662441 -4.3525877 -1.9983002 5.6081777 0.72683346 2.750981 -10.869976 6.9950213 -1.8202552 -5.5374665 -7.1844287 2.029007 -6.9384193 8.308157 6.2191005 -11.28201 9.573654 14.100622 -6.0621214 -1.5188985 -18.820154 -12.627245 15.6494255 5.8321524 6.113059 4.275244 3.5639644 18.12892 14.360498 -6.575286 -7.839866 5.75937 16.25164 -34.496117 17.843288 17.019394 3.5523534 10.354723 11.08722 -9.566646 -14.455557 1.7505147 15.670387 11.683964 0.7441262 -11.08806 9.755797 9.682655 -6.5745664 11.401659 12.726351 4.21913 26.102486 -13.089113 -4.998324 11.050647 -12.993606 0.58422637 19.929298 -13.080101 -30.724697 3.4840705 -9.515744 1.5339619 -0.98699963 4.515814 15.993122 -12.413726 0.7603581 8.935501 -11.607114 -8.427467 17.659763 -1.903852 17.761042 13.718872 -0.90220475 0.8535787 7.856014 8.393228 12.212873 4.349954 6.426274 -1.4403594 18.806063 -1.4600825 -16.89331 -2.7458625 11.263966 1.4640653 -14.354292 -21.575293 11.813918 -3.2892723 -24.916117 7.229214 -5.8197565 2.1602304 27.891098 5.2830887 -3.8772717 -2.808041 -4.916552 -1.7864056 4.4614973 1.8473401 4.515797 3.1255949 6.3908005 -19.47382 1.5958321 -1.1468408 10.212721 1.8892471 2.8096051 -14.429697 13.7038965 -0.5611268 -3.9895573 12.2089 7.8916283 0.020927273 3.996508 4.833006 -0.92185265 7.4207516 1.8363887 -8.702622 8.448681 -10.307687 -14.328312 -10.181861 -16.39992 -3.38802 0.15556273 -10.716015 7.928611 -1.8501688 11.247648 15.071064 7.933755 -6.4086995 0.56580573 -5.593857 -1.8714705 -0.64203614 -10.399535 -3.3605154 -2.1962237 -16.931295 -10.601339 -1.8361001 1.0032928 2.062145 9.693517 1.017619 -10.260648 6.768688 4.2624555 25.289892 13.239363 -0.19740209 -3.7041686 -0.98891234 9.3205185 -4.8363857 -10.367188 -23.016224 4.692974 -11.292734 -15.723154 -3.506146 -3.3024495 1.3691027 -0.5911315 3.2208567 5.489233 5.193255 -0.061939348 -7.712183 9.2075 21.68269 10.797387 1.2851489 5.1863728 15.000703 0.5308771 -8.103935 -13.318097 -8.447744 -12.207557 12.535521 8.514611 0.18195444 10.052552 -1.3346127 7.332811 4.3521757 7.0972166 10.478226 12.542746 -6.806752 15.1256075 -10.297276 -1.8295172 9.961652 8.677423 7.5548134	PoPo-1(4+) is the tetracation of PoPo-1 dye. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a pyridinium ion.
71627312	6.968035 11.791801 5.2880626 -11.891311 1.1291571 -10.196756 -6.7778106 10.0163965 -8.061722 8.453024 13.913809 -11.160679 4.0403123 -3.6627712 -1.8609278 -8.408547 1.5738034 11.111228 -17.179773 0.09458676 -8.482462 -5.4569964 -0.4317497 -19.244043 -7.479411 10.457189 0.636649 16.574085 -10.939815 -10.978708 0.18924281 -8.899672 -3.5365708 9.536184 15.916045 10.256049 -5.4422426 21.689981 -2.8852036 10.40357 -4.044578 -13.303362 -2.5173433 -7.253847 -17.168821 2.683095 -1.5350608 5.078694 -3.611878 8.057884 15.567076 5.964692 11.813446 9.718708 9.079128 -12.622077 1.0744343 -2.8543432 -2.2208905 -6.6387997 -1.1636662 -17.466055 0.8969334 21.266071 9.157283 2.5962596 1.6215194 -3.212956 10.412326 -5.564177 1.2612889 -0.5694133 -10.663052 8.517458 -4.2554107 2.196767 -6.3850355 11.576178 4.823891 3.6404402 -10.088554 -3.0719771 0.40477836 11.085816 2.5670333 -0.2705475 6.654398 6.7703805 20.988873 -11.739454 3.8721418 8.9655075 11.685315 -3.2405088 -2.2979772 -1.1539613 6.7477207 -1.0217271 10.566679 9.844517 10.076527 7.1862803 -9.4233 -2.27127 -16.917078 6.7971077 2.5850196 -1.4581412 7.548152 15.877673 -8.957742 5.428781 -15.711523 -3.0966277 2.6937902 2.7221377 -6.3907604 5.447045 11.6652975 14.300953 22.28604 3.4906895 -9.223911 -0.7049422 9.646418 -28.660318 15.188658 21.669197 0.96709394 14.996968 19.20181 -11.085548 -8.328423 8.277242 14.6854725 -4.1073256 8.428257 4.352868 23.154129 3.5683582 -9.43668 1.0275778 -0.38936162 8.237694 18.87168 -27.352121 -6.134508 19.80959 -15.394411 1.6839588 4.334368 0.77131355 -15.2194195 2.6470442 -6.3852534 6.3889976 9.42012 18.922617 26.60352 -3.5076253 -19.724064 6.290067 -9.679641 -12.493105 13.328431 -0.823465 10.284605 15.933972 -12.03015 12.432954 9.0718 15.651684 -1.6775014 2.3673394 -4.4821134 -1.4685712 24.019741 8.564023 -15.032367 -18.67955 1.5356479 3.6011271 -8.4769125 1.4446222 10.930336 6.8115354 -3.3097093 1.0311136 8.920449 13.420987 2.813683 24.322647 -1.8851671 -1.6306294 -1.0372986 2.3551745 6.256894 10.309294 5.9105434 3.3780158 -12.71362 -1.1766462 7.292232 7.1021724 4.458229 -9.287968 1.8221314 0.22125368 3.3635273 3.5699856 -8.660238 -0.7319056 8.2406845 -15.65741 0.44361296 -3.1937442 -7.430313 -4.281493 18.385555 -4.594814 -6.948037 11.431085 -10.744307 9.524319 -30.281063 3.3954604 -9.074833 0.44009697 -10.531449 9.731416 3.3923457 5.704176 -7.4302907 -9.5655775 3.3229272 0.94393814 21.723522 -3.273794 -8.753179 -2.4145522 -1.2169682 -3.0125866 5.2569976 -5.901331 6.0753646 5.720327 2.0992274 -1.842289 -5.19539 15.149355 11.416465 -1.912229 -1.6556653 1.2309757 4.2498703 -5.030412 11.973354 -13.066136 -10.727394 -7.153845 5.2147403 -9.252581 -1.1704947 -7.6776357 10.750881 -0.23228435 1.3417302 -8.848646 13.063952 -6.836013 -8.12666 -4.5503225 4.6859527 2.7329986 3.5376139 21.852987 -5.074285 -9.183432 12.416878 -5.7788715 -7.190004 -0.17425412 -7.8837867 -3.1104698 14.8976345 7.6556883 3.8161917 -7.2528124 10.708562 9.843913 14.900123 4.841922 10.6739645 -2.4663656 8.32146 -9.400743 6.4212327 1.635355 5.913494 9.0612755	1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate It is a conjugate base of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate.
51351692	7.0728602 9.796205 -0.3305307 -6.0133333 -4.2025566 -16.13604 -6.9125657 1.0337602 4.3633313 11.588715 7.1345077 -12.677367 -4.3770814 12.949695 3.0048096 -1.6871923 9.775691 -5.4913816 -20.348846 10.562716 -13.315055 -14.379101 -13.534445 -7.6524496 -14.872821 5.392877 1.9121557 22.045 -3.1324723 -10.892543 2.7244442 0.11897275 -2.704641 11.454957 20.968767 1.2280923 -5.620601 11.690755 -7.2589645 3.5787694 -10.390526 1.1921881 10.33566 -1.3607886 -6.7771397 -4.625815 3.0884714 1.6861541 -2.046501 16.786348 11.11229 -4.3793097 11.350518 0.62863743 10.377872 3.7747767 2.1455688 8.2537775 -3.6967304 -1.5985923 6.3251085 -15.613607 -1.9554738 18.393381 -4.5268216 -1.233157 4.4458394 5.26789 4.142519 -7.381732 -5.1227674 5.3604126 -12.149732 2.3952112 3.429963 -8.206502 -10.329923 16.843195 3.8650448 7.0486083 -8.723234 -3.5301094 -2.6421864 11.694606 6.1986246 -8.977846 10.053019 -1.7272075 21.322027 -9.74723 3.614654 -0.59230757 -1.5423797 3.0863338 -2.6518927 4.677863 2.0666213 2.7512434 -1.711633 -0.16047579 4.9998417 -8.315586 -15.115056 0.52739924 4.6421347 7.804921 -7.995762 -7.753755 -5.365855 13.00257 -13.143967 4.6257987 1.839813 -1.0721066 10.566881 -8.6307 -2.4700816 3.4142733 11.928092 13.6568 11.81078 5.7192316 -9.27701 -3.6375806 9.944108 -25.009686 19.268517 12.334127 -9.03149 13.377506 11.238208 -0.26312435 -15.579231 9.604973 18.148415 3.6159933 8.455343 5.3333006 18.584866 12.307776 -12.828951 1.6672812 1.1659232 8.008151 12.531749 -14.97292 -10.029855 13.706492 -12.605678 3.069083 0.1662738 -2.2924266 -12.954688 5.425483 3.4528196 0.33797216 13.516985 12.316159 18.578018 -5.4010525 -18.047703 3.2639446 -11.93356 -8.437523 -7.2446074 -3.6718912 20.938992 7.5906963 -10.400451 -0.28794563 3.7879562 12.388413 2.5712333 2.8905683 -4.754263 -3.470571 8.8243885 16.40201 -9.663279 -4.8948097 -4.8986645 9.372084 -11.592435 0.16380769 9.624638 0.95156544 -0.56538296 -1.9975646 5.350792 7.5942006 9.706345 14.663144 5.3427553 -4.281352 3.1202986 3.5892572 7.7394047 4.6048903 4.817943 5.693588 2.1887968 -1.1126721 10.45606 14.907508 7.330938 4.1236596 2.4707084 0.09845513 1.5583042 10.299564 -0.6792364 -5.130625 -8.500703 -10.670297 -1.2766013 6.904668 -1.4905707 -5.1120605 3.5580018 -2.8753934 2.7400308 -4.961164 -6.8111687 5.8010287 -7.858523 -10.080763 -9.762664 3.0166335 -1.4257666 10.58111 1.1888312 0.80385953 4.44864 -4.4330525 4.06107 4.5542192 13.795472 0.35948434 -6.1079335 -10.570477 -8.889374 -2.0445085 -1.184231 1.0933099 -0.41176736 2.0416102 0.577784 1.3600397 -5.1567183 -4.878696 6.3346844 2.6680045 -5.005524 5.1136117 3.0555322 10.246943 7.9345384 -11.420311 -3.5690627 3.8876526 -7.7680335 -0.9776313 -4.9978533 -1.591043 -1.492508 -3.8215528 4.4996777 -3.150477 10.966996 -2.4281666 -2.8346694 -4.606005 -3.3664024 8.052506 15.456378 6.0012145 -2.0435514 -5.573061 4.163031 -6.3540835 -11.729506 -4.7793813 -0.73551595 1.550236 8.977086 -9.297851 -13.253675 -5.720498 16.652311 7.4071965 8.030663 -0.50397116 22.188404 -3.1172934 -1.4360905 -20.354736 0.85559267 -4.825059 4.890441 8.24499	Cholesteryl 6-O-hexanoyl-beta-D-galactoside is a cholesteryl 6-O-acyl-beta-D-galactoside having hexanoyl as the 6-O-acyl group. It is a cholesteryl 6-O-acyl-beta-D-galactoside and a hexanoate ester.
164853	7.1244655 5.232469 -1.8390584 -3.7523856 -4.218404 -6.5272818 -4.188113 0.35411048 1.0571525 8.857238 6.2967386 -7.7360234 -1.9203204 8.827826 0.8091034 0.5780893 9.982392 -3.1348026 -9.115176 6.6833262 -8.209593 -8.038948 -8.865089 -2.764749 -10.002508 3.4381924 2.4411287 16.543901 -1.3705347 -6.9509525 1.1180003 3.0811481 -1.7745855 7.485664 11.797843 -0.05113873 -2.2710369 5.3546886 -5.2153263 2.0633984 -6.6002474 1.3415569 10.717082 0.15313587 -3.390882 -2.2140641 3.444637 -0.94321966 -2.3299832 6.372035 5.270162 -3.4151728 5.500762 -0.8928193 3.0498762 6.100658 1.409366 7.0341463 -1.0640826 -0.7292557 6.5511384 -9.014572 -1.6233144 11.988101 -4.635375 -2.2908883 3.0652118 4.3840556 3.7600536 -4.68191 -5.3308797 3.48322 -6.0206323 -0.1490912 3.9709942 -6.714985 -2.9203343 9.126307 3.8198767 3.8799717 -4.1423497 -2.3487194 -1.4977763 8.680275 3.356265 -8.631858 5.13839 -3.8435502 12.974155 -5.5472865 5.01332 -1.5762756 -3.1977406 2.960318 -2.9306211 5.4597673 -2.0560985 0.32420635 -4.0892606 -1.6366491 1.6116498 -8.387121 -9.737903 0.4314305 5.603591 5.178586 -9.709099 -6.954187 -6.850308 9.303132 -9.042382 2.8773048 5.513938 -0.22080167 6.4976797 -6.927282 -0.42634153 0.6254218 5.991366 8.799937 3.7598839 3.8323734 -4.753814 -2.4303625 6.4176726 -10.928914 10.427514 5.1244564 -6.1177754 7.5721035 4.8739448 1.5123999 -10.272577 2.106403 7.7096257 1.2156702 6.685868 4.4307966 10.458648 6.5441437 -6.985256 1.5823698 1.5850935 5.757227 0.9029232 -5.650429 -7.287048 7.0823765 -5.5601892 1.1646748 -3.8291678 -1.9807351 -6.82684 2.9402933 5.3244967 -2.6577516 6.9520135 5.43117 7.997127 -3.1586568 -9.477816 1.464386 -7.198669 -5.022126 -12.144982 -3.8595257 10.180746 2.5132065 -4.9465456 -2.4645112 -2.0585082 3.8144243 1.788893 1.9409583 -3.6027977 -3.1493328 1.6643794 10.423717 -3.859996 0.66114694 -2.1249824 6.2242837 -7.1116896 1.2576532 6.732598 1.4079319 -0.42958993 -2.0259292 3.8161356 4.945035 8.685478 8.41918 5.272046 -7.9519405 2.0230224 3.6148937 6.865945 1.8089683 3.6508965 3.7135456 3.4216197 2.548646 6.751601 7.9643607 4.8771944 5.147199 3.2867153 0.07851324 2.019767 6.643001 0.42586154 -2.2380528 -6.1739893 -6.8170433 2.6869388 2.902179 0.5386572 -5.6842504 -0.418559 0.11944643 4.815022 -5.3916297 -4.7880144 1.7413565 -0.11569813 -6.983424 -5.6630597 1.9867845 -2.045862 7.817693 -0.9524786 -2.3621883 3.3685393 -0.109297246 2.5620067 3.8784795 5.370412 1.3058325 -0.7406791 -8.129694 -6.4876 -1.660026 -3.6059334 2.507886 -5.2089686 -0.935727 -1.6106706 4.86974 -3.6842883 -5.499861 4.9810586 0.49547058 -2.5604596 4.3412457 -0.32640028 8.47445 6.834418 -4.80449 -0.50116265 2.4365294 -5.862049 1.1180362 -4.8154435 0.11758214 -4.873666 -2.9520226 2.393122 -3.8755078 6.694044 -1.4140401 -3.5038927 -2.1854725 -3.0710924 5.658337 9.184215 -0.40049413 -2.1377554 -3.766637 -2.7180204 -7.837699 -9.1436405 -3.515502 2.3188992 -0.12583233 0.972867 -8.7643 -12.478711 -2.9378908 11.109008 3.909706 3.6153169 -2.4687748 13.001075 -1.1339278 -4.188863 -12.647577 1.2051907 -3.0848448 3.0430176 5.7968893	Isolithocholic acid is a monohydroxy-5beta-cholanic acid with a beta-hydroxy substituent at position 3. The 3beta-hydroxy epimer of lithocholic acid. It has a role as a human metabolite, a rat metabolite and a xenobiotic metabolite. It is a bile acid, a 3beta-hydroxy steroid, a monohydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of an isolithocholate.
136041706	1.0598905 37.064976 -3.702616 12.810712 7.884012 -41.973804 -2.3255224 22.003153 25.884415 11.26852 16.084934 -32.441936 -7.549132 36.542324 3.8707488 -13.595248 1.9184978 0.3236211 -61.568623 25.38145 -32.409416 -25.65397 -36.84722 -12.372627 -29.068163 7.549545 -9.745311 11.721162 -1.1675562 -23.87598 0.7805408 -3.702458 14.946891 29.194197 41.432934 8.022161 -0.56103176 16.712889 3.7967677 -13.547746 -6.5329027 8.324838 -20.340084 -16.576231 -22.23822 1.5957602 7.8946548 10.96541 0.6560799 9.027758 32.51147 -15.436757 16.20047 22.982925 26.453012 -16.164919 -1.9463258 -12.761459 -24.197567 -11.987477 8.041751 -0.8790324 10.797908 14.3299675 -14.726319 1.2711335 9.918387 23.54867 2.45918 -5.6509285 6.27157 10.084931 -41.293194 -5.812212 -0.42814088 -4.127486 -34.549595 28.396435 20.33568 17.2274 -3.4358323 -29.574657 2.8484106 19.785622 -5.545937 2.4214814 33.747673 16.898964 17.218533 -19.657795 -8.100746 -5.174786 9.925517 0.40342125 -23.614796 10.791376 27.21134 -8.667517 7.400856 -2.846425 11.044836 2.2501376 -37.13213 1.632826 21.308819 -7.6270313 23.872217 0.6630734 5.237976 31.337406 -22.840878 -7.7894745 -15.531797 -11.550934 42.533455 -1.2286847 3.1459098 -10.693553 32.712032 22.96222 36.064526 -9.72049 -60.938408 -9.9807415 30.356663 -35.451355 58.550137 15.538039 -1.6719854 42.329277 19.195173 -2.6800215 -40.365005 29.917585 65.204895 4.02768 29.594248 -0.7496562 39.700863 39.10123 3.0490963 -17.273355 10.377528 29.002316 50.504837 -5.4658804 -10.964036 49.84855 -35.401314 2.1657124 27.879457 9.275909 -73.330284 -4.8483934 -7.8522506 2.1558452 53.729965 25.176584 28.103935 -27.11106 -11.900296 0.6359132 -53.821884 -8.580026 20.924803 -28.182867 57.571884 24.430813 -23.167461 -10.007492 8.30817 5.008088 28.234512 -25.70422 6.669449 -9.087129 34.757374 13.195009 24.61802 18.407957 -14.041274 0.32773927 -4.7191367 -18.91697 26.319635 -25.35676 -3.4502137 -1.3910174 16.635368 -20.996653 36.515766 20.830355 0.18748374 -1.8640207 -20.995716 17.369766 7.2700133 -13.55647 -11.138025 -3.3681178 -4.41666 -27.591421 24.585514 35.777184 17.661392 14.141236 5.453161 -25.200909 18.702158 18.332651 9.1736145 20.649794 4.9022284 20.450266 11.000808 22.380371 10.744431 16.624872 6.81816 -8.884602 -4.9691124 -55.19574 -12.801815 4.5258355 -33.985077 -32.881763 -8.212482 -26.629272 11.009915 -14.823885 -7.391475 22.578394 1.5591388 -2.4669287 -0.55895615 -0.78712106 34.42554 -7.583989 2.3846524 -8.803695 13.592236 -26.542408 -13.774069 -9.87255 13.300475 -10.2542095 12.927963 -12.990046 2.3220248 -2.3462367 26.602219 14.157312 6.8859253 17.569695 6.2889614 28.481165 2.0511534 -45.159885 -13.029014 -6.8379183 -9.135548 -14.550923 -16.14371 6.2718325 -4.3054605 -6.7697525 9.564765 7.0924735 13.180677 2.3763134 4.128103 19.144524 17.158384 -8.795 33.891953 11.353621 20.804155 -15.9819565 6.1054926 0.11945945 7.12066 -24.864855 -16.063429 3.4705133 26.302269 -27.63944 -10.704105 -10.445066 15.191702 -11.52714 8.138391 -12.728829 36.747375 -17.857254 7.9431634 -22.212593 -9.941208 4.15247 1.638696 11.830393	Mo(=O)-bis(molybdopterin guanine dinucleotide)(4-) is an organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of molybdate-bis(molybdopterin guanine dinucleotide); major species at pH 7.3. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. It is a conjugate base of a Mo(=O)-bis(molybdopterin guanine dinucleotide).
11671	0.3479325 -0.8535361 -0.052117236 0.057521075 -3.1898522 -1.2649186 0.927923 0.76419365 -0.06815153 2.4721127 0.5110686 -0.09669787 0.53306043 0.76964957 0.16966778 -0.30959412 4.7255096 -0.19783145 -2.9377506 0.58372945 -1.3568549 -2.0340939 0.68713784 -3.2001798 -1.9820923 -0.97371316 1.4090395 3.4932454 -1.7643044 -0.8626935 -0.42129272 0.46043122 1.7300777 3.6443121 1.0470667 2.2289035 1.7546355 0.5186582 -0.56695884 2.3409352 -0.58576196 0.8297603 0.6966457 -1.4732299 -1.1791631 0.32632828 2.1499972 -0.50922203 -0.65580034 1.5937283 1.30386 0.31430408 1.7213241 0.5635448 1.4432371 3.5618973 0.26782048 0.12060309 0.36779428 -1.2164228 2.07425 -2.7562256 1.5120769 2.9187574 -0.8609917 -0.6498359 1.8219671 0.8124943 0.7070797 0.77816063 0.0566058 2.1019487 -2.58734 1.2608736 0.3268884 -0.1511885 -1.4250419 0.14789493 1.3729928 0.3436224 -0.6807573 0.13953054 0.43806684 1.4028493 1.050519 -1.6250252 0.44212595 1.2153611 1.6505319 0.07229445 -0.5394824 -1.0387961 0.6688316 1.9466044 -0.043769255 1.6129614 1.3753097 1.2095302 0.12197023 0.66504693 0.81871545 0.10116634 0.2531775 -0.43202752 -0.1816642 -0.22939223 -2.7900052 2.2417173 1.3232529 2.4367971 -1.4505718 -1.4390725 -2.3348184 -2.2236848 -0.9799291 -0.25230747 -0.0757104 0.9016345 0.2046328 1.3424127 -0.62337273 0.06523523 0.045791723 -1.1326885 -1.255804 -0.9717085 1.9613625 1.8971751 -0.8350474 3.0763931 0.5251787 -0.3870812 -2.53822 0.5966817 1.5329838 0.3639407 0.022956148 1.8032091 3.2331245 0.5422996 -2.9898632 -0.73160964 0.32149768 1.5543401 2.889999 -4.5092793 -1.9691708 1.4847949 -1.4427822 1.1657643 -0.16665937 -2.323377 -2.693917 2.195545 -0.045758054 0.6605977 0.60851824 1.1337614 2.088995 -0.552817 -0.822083 0.9971851 -1.3840234 -1.3799946 -2.0844634 0.21605653 3.8069577 2.932812 -1.4745649 -1.030078 1.4882796 2.3861868 0.93179184 0.7415168 0.6500225 -1.5417739 3.2279706 3.6111455 -1.7060543 0.5317479 2.2670374 -2.1369753 -1.8151754 0.75374055 0.53341377 -0.27187654 -1.0520606 0.7671515 0.14786594 0.2773352 1.3518313 0.729669 1.5413096 -0.8783608 1.835653 2.109297 1.0190518 -1.3030998 0.28904784 0.36423248 -1.363579 -0.4470367 0.8984165 0.96618706 -2.4102898 0.27811188 0.3535127 -0.44410172 1.3857723 0.53368807 2.2034757 1.0990005 -0.35466415 0.3725178 1.6274651 1.2343901 -1.5868523 0.22987284 2.067606 1.2100773 0.6260611 -0.48363528 -1.0713388 0.9262221 -2.7299113 -1.6682807 -0.54691064 1.9952712 0.4546982 0.07583112 1.4361029 1.973821 -0.63236696 0.43320403 -0.0021860488 0.71685493 0.4790888 0.06819631 -0.78753954 -1.6790955 0.3615365 1.4712281 0.21370818 -0.25359997 0.2740388 0.18225013 -0.07861945 -0.1513849 -1.6787764 -0.5138197 1.7504588 2.7856534 0.52386534 1.3456569 -1.5915725 -0.29579258 0.25022307 -0.991131 0.5200796 0.80203027 -0.49790698 0.7317731 -0.9479516 -1.0354121 -0.54977053 -0.42295653 1.7562301 -0.42617995 1.2849636 -0.268564 0.11802596 -0.27545732 0.76118904 1.627598 1.7509117 -1.0320556 -2.5425246 0.5882373 -1.1476896 -0.15817311 -3.0564103 0.27393308 -1.9739183 -0.31353682 0.7498782 -1.4363801 -0.7211174 -0.9384031 1.9742098 1.51404 3.258597 -0.8656801 3.4810967 -1.7253371 -1.4696691 -3.5005472 0.11789493 2.453981 2.2448804 0.40747008	2-hydroxyisobutyric acid is a 2-hydroxy monocarboxylic acid that is isobutyric acid bearing a hydroxy substituent at position 2. It is a metabolite of methyl tertiary-butyl ether. It has a role as a human xenobiotic metabolite. It derives from an isobutyric acid. It is a conjugate acid of a 2-hydroxyisobutyrate.
25879069	5.1949778 9.488851 -2.7806046 -3.616601 -0.9303261 -3.9742827 -12.766226 3.5561905 -3.1991284 6.350521 5.8555765 -7.3357596 -2.0597334 9.457447 -0.23626731 1.020863 7.359176 4.423749 -7.3097444 6.127973 -6.083102 1.1955864 -10.317348 -7.883905 -3.541124 -0.7467237 -0.1631636 12.600598 -4.9354906 -4.565857 2.2234504 0.02382122 0.26580676 5.551442 6.8693657 -1.4042485 2.775761 5.8438125 -3.1783328 -3.0837266 -5.8588524 -1.2581396 7.0376115 2.0392056 -3.8437052 -3.680386 5.5756955 -4.677008 -0.468641 0.88695717 7.6155767 -2.7045078 5.3608413 -0.32709292 -1.4984163 -0.5152812 -1.4991838 -0.49599734 -4.2181263 -1.0387987 2.7001314 -4.089854 -2.9813104 10.191318 -0.7944923 -0.45934355 -1.4100691 -1.2009017 1.9822245 2.2732062 -3.1904943 1.4187899 -2.8378425 -0.23845188 0.78571206 -1.892311 -2.838048 12.005586 6.556246 6.9892125 -3.5070636 -3.0197575 3.3548071 7.441439 -1.0613537 -5.7893887 6.071239 -2.6493492 14.806243 -8.49502 -0.073906824 -3.1895883 -1.2068417 0.5753578 -6.5684485 4.1972594 -4.6907587 -0.5153331 -2.022234 0.6203409 -1.4777831 -4.5014033 -9.498704 -1.6968595 4.741382 3.9155629 -2.1213121 -4.2159643 -4.2577586 9.088251 -3.2991025 -1.7420835 -1.4015 -1.2117594 10.493799 -6.5043325 -1.8374758 3.5815196 8.263259 6.132991 1.6836631 -0.91325897 -7.97962 0.8097983 8.047577 -10.615658 13.65486 5.8465815 2.391015 6.215185 5.9606357 -0.22842032 -10.189393 5.062463 10.921575 0.8428108 5.605229 1.7148956 2.7375803 6.5304084 -2.7689793 0.8876154 2.8622167 5.229026 6.4141254 -2.8678799 -4.418776 9.377226 -7.2010837 1.7021195 5.0529656 -1.5347373 -7.8895435 -0.7932006 -0.9574309 -2.8720317 4.864102 3.3505602 7.3710623 -3.4904292 -6.16087 -0.013188249 -12.886595 -3.5300546 -2.0253255 -8.009677 12.875452 5.3236837 -1.9026686 -1.925621 -3.053208 -1.8172302 6.866274 -2.4309595 -0.1467813 -2.3858747 -0.03924243 4.590474 -5.954939 2.381181 2.8517606 3.2923024 -4.0103006 -2.5295556 6.2088027 -1.6752006 -0.7194667 2.9362879 -0.7350499 2.6809216 11.092934 2.8874404 1.5750155 -1.8664402 -4.2023516 1.4167209 -0.58952427 -0.5274325 2.13566 3.7585769 5.60152 -6.0242314 2.2707207 4.453412 4.2736783 6.3050895 2.0128696 -3.5679862 1.7976724 6.876655 2.539084 1.7827967 4.3227262 2.8849723 3.942838 3.131251 0.6462933 -4.7881036 -5.04591 -1.1744809 6.6063404 -11.787768 -4.5809736 -4.8531857 -8.184115 -4.81061 0.29491007 -5.9139104 -0.16228715 0.038648613 -1.6265045 1.3504006 5.479027 -0.7203275 2.2318244 4.5829415 1.7364125 3.4181433 0.047228657 -2.0847769 -0.82632315 -11.768758 -7.1888103 -0.6296537 -2.7931752 -1.7759124 3.7897913 3.0878665 -6.8676972 -1.6586717 9.664812 5.009879 6.6639924 -0.8561797 -3.447449 3.6192424 5.9517198 -10.496274 -2.355734 -4.832704 -3.2918227 -1.8008293 -6.5956836 0.8406962 -7.3888955 -2.7488487 -4.0667615 -2.6837192 5.8920765 6.1198645 -1.2121142 -4.1436706 -0.76610255 6.666849 13.462978 -4.8120937 -2.2409344 -3.155034 -7.3173523 -6.2103186 -10.297783 -6.1853733 -6.0094466 1.9757764 4.0834675 -6.5452924 -1.2228055 -2.6932425 4.789022 0.21926638 1.7964503 -0.6902816 12.331052 -2.9111896 2.3213615 -9.983138 2.376028 -1.5632292 -0.4121961 4.738577	Tandospirone(1+) is an ammonium ion resulting from the addition of a proton to the piperazine nitrogen which is attached to the alkyl chain. The major species at pH 7.3. It is a conjugate acid of a tandospirone.
129011073	7.9476013 5.228563 -1.0715533 -4.732749 -4.202741 -5.748219 -4.649721 0.14090654 0.42361277 8.733999 7.323971 -8.962489 -2.597831 9.989629 1.0403314 -0.2491604 9.716454 -3.804054 -10.281112 5.2931347 -7.808762 -9.864808 -9.365033 -1.7940812 -10.602322 3.911516 1.6558111 17.178995 -1.7187042 -6.64391 2.4791045 1.7753981 -3.406456 8.159299 13.89309 -0.29310715 -2.9405394 5.012102 -6.513208 0.8364384 -5.652028 0.4167428 11.026937 -1.3742465 -5.3633265 -3.5763774 2.3619032 0.411695 -1.358089 6.788065 5.8398695 -4.278616 6.405521 -0.20552345 3.559992 6.095248 0.15616447 7.3042703 -1.4555466 -2.7195697 6.7627206 -10.651632 -0.95320755 15.811264 -3.8258872 -2.774593 3.6873436 4.618386 3.4422197 -5.8875985 -6.943914 3.2554498 -8.887347 0.014517456 3.61496 -4.5287466 -2.670971 11.746604 4.0625668 4.9442883 -4.6855903 0.48153028 -0.8691042 9.734213 2.8950694 -7.8193536 6.2963653 -5.4768586 15.377616 -5.297413 4.372965 -1.2335424 -4.1223006 1.4406494 -3.1696093 6.5107665 -1.5344682 3.5641253 -4.123936 -1.1287041 2.3408995 -7.489016 -8.372782 1.4651734 6.7465878 6.420382 -8.276093 -6.594812 -5.7673635 10.079482 -9.360956 3.3453906 3.675354 -0.5137032 7.6288714 -6.9785457 -1.4602845 0.2444577 7.664207 10.198084 4.803153 5.1621265 -5.5643086 -0.19037212 7.477746 -13.826843 11.699549 6.3264604 -5.6787906 7.1185517 5.849613 0.88940793 -10.901912 4.0382066 8.50363 0.28459543 5.4849143 4.5797668 10.641599 6.3059087 -7.0455427 0.1932038 1.1199083 5.848314 1.7738974 -6.4364624 -7.9219813 7.3551297 -6.6769276 -0.7965442 -4.8079104 -1.7065433 -8.201355 4.6354604 5.263352 -3.6653507 5.6861167 6.549906 8.320589 -3.5573888 -8.055789 1.2493529 -6.780743 -6.4964404 -11.245421 -0.8364278 10.485292 3.5464184 -6.477121 -4.1636486 -1.5886165 6.5209126 0.004209727 1.681309 -4.925807 -4.28973 0.8774496 10.55714 -5.1886973 -1.9129428 -3.5697107 6.2169585 -5.8938274 2.0491154 5.9403057 2.1460254 -1.6113242 -0.7176556 4.355961 5.9545875 7.600693 7.7097616 3.0334415 -7.5896254 3.8759382 2.6638837 6.7179837 1.6955523 3.7004874 5.0547256 4.2335 3.4873993 5.942193 9.254319 4.615828 3.1039035 4.805841 -1.0192444 3.1007917 5.848285 1.1346036 -3.9187198 -7.723067 -7.6686115 0.5252483 3.5548234 0.9941766 -3.1049905 0.066213205 -0.061246112 4.021441 -7.291011 -4.1702013 0.6934368 -2.9158442 -8.410004 -6.271806 2.0489306 -1.4488344 9.520022 0.40019143 -1.3609624 3.1366217 -0.37456006 3.6630948 1.9556184 6.3830047 0.909575 -1.6323199 -9.09874 -7.3932886 -0.17449716 -3.5862653 1.7405951 -4.1542077 0.087155476 -2.291586 3.288058 -5.426159 -6.078087 4.0333223 0.65665364 -2.4190333 3.7381222 0.7130915 8.789495 5.6174893 -4.6738095 -1.0446819 2.9804673 -6.7738185 2.0833676 -5.179669 1.0888474 -2.567031 -2.69341 2.8112714 -2.828824 6.880042 -0.9697797 -1.6220298 -4.9518013 -4.258295 5.832625 10.5890255 1.2499299 0.26521933 -0.9468831 -1.62567 -6.912472 -9.901087 -3.286161 0.5318047 1.6307955 2.5457675 -7.8786745 -14.129206 -1.7721066 10.952772 4.6341166 4.668319 -1.5935012 15.181824 -0.5046949 -5.6467876 -15.814842 1.376785 -2.8025951 1.4267089 6.553029	Cholestanol 7alpha,8alpha-epoxide is a cholestanoid that is lathosterol in which the double bond at position 7,8 has been oxidised to the corresponding epoxide (the 7alpha,8alpha stereoisomer). It has a role as a human metabolite. It is a cholestanoid, a 3beta-hydroxy steroid and an epoxy steroid. It derives from a 5alpha-cholest-7-en-3beta-ol.
2690	-0.59403753 7.440786 -3.2426014 -3.2068288 2.29339 -5.571648 -11.015054 3.9932983 -2.0606518 3.5520632 7.2952113 -7.866845 -0.40396056 9.212499 3.5681057 -2.8463194 2.865816 0.9763547 -12.199658 3.9477205 -5.205203 -1.5204991 -2.1686616 -4.8009887 -1.8125591 -0.76348823 -3.085904 5.6464944 -1.1512151 -4.7396445 -0.32351083 1.3640914 3.9447062 5.343766 1.7662694 3.4633102 2.9015236 2.3175151 2.7990415 -3.5456653 -1.5409003 1.8950566 0.30435586 -4.109471 -1.9052624 -2.6729584 8.043691 -5.4819956 0.1614221 2.5528226 5.616437 0.36821923 4.5592017 3.6059608 -0.6932144 0.7316764 -4.144014 -5.58943 -6.3066363 -1.2308338 -0.31997582 -1.0610938 0.3088197 2.6965399 -2.1985044 -0.18877149 -0.3558051 1.9638993 -1.8677773 4.9601045 0.48206225 1.3821886 -3.1697984 -1.0415972 -3.1533773 0.6698721 -3.4620905 7.741537 7.254451 6.968126 1.8715861 -4.5978346 2.5809977 0.94041467 -2.777054 0.8489065 1.6154399 0.68461657 7.3931265 -4.2732277 -3.4638116 -7.9342694 -0.053617626 -0.181833 0.5302893 1.7551278 -1.2053828 0.32650536 -3.8955986 1.1206028 -2.2666953 -4.6739807 -5.4425087 -1.5849282 3.9114802 0.66251624 2.5212216 -1.9716983 1.1502857 1.8098671 -3.3267915 -3.200154 -4.8623943 -4.078247 9.184337 -4.6929793 2.9020548 1.849251 3.0741909 6.545244 4.3617706 -4.1075673 -7.729306 -1.4554256 7.9093285 -3.9818435 8.085267 4.4702992 -0.34397474 3.0601594 4.433461 0.6510186 -8.56472 3.44758 10.176277 3.1402123 -1.3186476 -4.3809876 2.4736283 6.297413 -1.7619658 -2.3949142 0.3089404 5.07337 7.992774 -4.613547 -3.0592325 4.4724436 -9.433421 0.48940188 9.2758 -2.572354 -11.48445 1.0494732 -2.3624153 -1.2390527 4.8619623 1.3232627 0.35810772 -8.45257 1.4799716 -2.2923083 -6.4635324 -2.8769648 5.209361 -5.568185 11.821032 3.7685661 -0.983014 -1.9848803 -0.8219072 -4.7100906 8.356411 -2.630399 4.4217057 -3.2492595 2.731418 -2.9536276 -1.5515916 2.3629189 5.253897 -1.6852723 -2.0936325 -3.4366956 5.828018 -0.4613144 -5.4130907 3.7480793 -1.2121153 -1.6705883 10.835604 -3.3685172 -2.5412486 -1.8748829 -5.2483883 -2.5113304 0.7056942 -3.4863884 -1.4424819 -2.5576673 4.1875434 -8.8553705 1.785601 2.80677 0.15757945 3.3322167 -0.34619847 -2.3468807 8.050067 2.3717256 -2.4081402 9.660313 4.7345967 6.587656 5.6887364 5.0718074 0.40685302 5.385585 -3.8740134 -2.0835161 2.9550295 -16.229744 -5.9843235 -4.0280094 -6.9328904 -0.36509135 7.7612453 -8.810194 3.8048112 -4.5322995 0.6090452 8.495636 3.146175 -3.0654333 -2.4321814 2.0657058 0.26439574 1.8375425 3.6016285 0.06216255 1.9594002 -8.382942 -5.1894794 1.2279437 -1.6403873 -1.7319561 5.2506046 1.4142528 -3.4975798 1.0846121 2.9879532 4.03102 6.5445375 -0.8923596 -4.290505 1.2670432 2.7222774 -5.100341 0.7565361 -8.0020685 -0.9468497 -1.5642213 -5.7362976 7.2102027 -6.5646815 -0.5640132 -4.7699137 1.6523793 0.31716192 6.0806117 1.8711506 -0.39573964 2.2453916 6.412177 12.337548 -5.45824 4.9495864 3.106365 -1.0611771 -0.3313805 -4.85166 -7.2157674 -2.2119017 6.2771177 1.9253627 -2.2254777 4.182768 -2.4874017 2.46845 -3.4847775 0.8193284 1.8234706 5.6018453 -3.8706713 2.891816 -3.422705 0.80747163 3.5443997 -1.8180895 2.0629637	CGS 15943 is a member of the class of triazoloquinazolines that is [1,2,4]triazolo[1,5-c]quinazoline substited at positions 2, 5 and 9 by furan-2-yl, amino and chloro groups respectively. A potent antagonist at adenosine A1 and adenosine A2A receptors. It has a role as an adenosine A1 receptor antagonist, an adenosine A2A receptor antagonist, a central nervous system stimulant and an antineoplastic agent. It is a triazoloquinazoline, an organochlorine compound, a member of furans, a biaryl, an aromatic amine and a primary amino compound.
135886642	7.461747 63.375523 -1.9824802 3.2325249 20.357632 -88.03451 -17.784542 38.496464 47.077667 22.903305 27.271957 -51.97651 -21.897257 65.09256 15.114645 -14.208608 20.664368 -8.224336 -110.31262 47.909775 -41.46614 -43.139534 -59.787674 -22.00064 -43.227425 3.1018207 -11.963315 38.39826 -3.179577 -39.77597 7.241357 7.63834 16.99329 31.354427 67.26393 2.5693681 5.6726103 34.48002 9.572721 -25.573755 -29.320936 23.045267 -14.065371 -16.620153 -40.715748 -3.8573427 14.336976 10.23016 3.3755984 34.77632 50.78358 -14.20648 27.251478 26.00919 42.67587 -17.473574 -12.455249 -13.229949 -36.37099 -24.595606 10.674739 -19.985725 21.293884 28.36486 -30.477915 0.71829784 9.887207 21.419975 10.241756 -1.1380508 7.9140263 12.8319645 -51.14666 18.329168 -6.228504 3.3172379 -56.26593 51.54684 15.08672 24.576923 -18.055283 -37.713604 5.2293653 19.957424 -6.4365115 -1.6121947 46.7211 22.498055 36.13223 -38.203224 -13.872851 -19.756866 14.801896 2.3834023 -21.617538 -6.5004854 35.504704 -9.196668 3.531436 -7.014624 14.765013 8.990859 -57.3325 -1.5914283 30.308533 -4.595045 27.163242 -4.942232 10.493382 45.503025 -38.58105 -6.248016 -14.698417 -13.5372505 67.22697 -19.041233 -3.0257902 1.6060586 55.652466 36.288883 50.36071 -7.1300793 -85.645836 -8.453123 43.09586 -57.093246 89.7934 37.02675 -17.715235 53.75683 20.299908 14.971865 -57.280807 58.949623 102.12 12.465222 34.547245 -1.1203334 58.66281 64.01329 4.434058 -17.312489 17.432886 34.170002 90.60288 -21.98301 -21.786888 82.89258 -64.74336 8.057785 60.49799 4.5350595 -85.96785 -2.8006942 -16.360308 24.767044 73.93089 48.412327 58.835506 -38.166676 -35.04707 -8.150521 -76.69067 -17.137917 20.533836 -42.710533 120.57001 30.296782 -33.874237 -12.479968 25.61592 8.583903 51.73185 -29.814075 9.771307 -12.182169 49.577534 11.353667 21.148043 23.112602 -17.431044 0.9704244 -17.186808 -20.17514 41.7253 -18.111055 1.4854277 -21.87209 7.1625423 -29.898663 57.267094 7.013321 8.088761 -0.9046786 -19.56847 28.653881 -2.2101707 -23.569063 -16.352749 -4.6359754 -4.696777 -34.640316 29.07802 47.27753 31.18259 20.528755 6.6577106 -30.345284 30.62422 36.495247 16.286161 15.595912 -11.369092 32.770283 -5.7527223 41.94731 7.925729 29.091673 13.913613 -23.84145 -13.255429 -76.554886 -21.340557 13.129164 -34.87817 -42.959652 -23.316393 -23.781609 22.519968 -21.019445 1.8006716 32.742947 2.3858013 6.5856586 -19.275238 1.7915967 51.277824 -3.206891 -15.971912 -19.67918 9.723185 -32.155575 -25.269886 -6.41131 27.695896 -8.131348 10.622172 -27.857256 -4.9690413 -10.858748 31.552969 26.406525 13.302068 9.446732 8.563441 46.317028 -7.8747835 -71.584404 -24.853846 -5.167357 -23.79025 -15.950393 -10.631406 14.296028 4.861229 -18.821238 13.753131 13.695385 8.233833 2.6637633 7.802025 24.384764 23.75179 -16.959055 73.13297 29.298399 16.741076 -38.601517 3.6095583 16.189827 16.85837 -37.690327 -14.532795 4.2942224 25.461445 -46.606327 -8.533462 -32.88895 23.41345 -15.597887 9.126292 -21.781946 61.490147 -21.876175 12.13979 -41.410774 -18.782707 2.8488543 3.4714046 18.12354	5'-GUGACCC-3' RNA fragment is an RNA fragment comprised of two guanosine, one uridine, one adenosine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-G-A-C-C-C.
447451	-3.7200017 9.567745 -6.9165173 -1.7752094 -5.005044 -11.946368 -6.0083156 2.6577437 3.8047814 10.199604 10.03042 -8.416345 -4.2508116 20.135237 8.315566 -3.3084145 14.637147 -1.7110398 -31.340904 10.741056 -9.101065 -20.419836 -10.032946 -3.293367 -10.177621 2.8470988 -2.3372784 16.83275 1.7626808 -16.801756 5.7158413 -4.665777 -1.2190889 13.958192 22.961224 1.4414549 -2.7670555 12.519214 -5.4462614 -5.5918403 -8.0032625 9.853794 5.3051586 -12.447217 -4.234505 -9.48825 4.3651037 0.41195205 2.241544 15.1565485 14.696815 -9.054414 14.682546 3.7090087 7.155571 4.3230667 -8.798163 3.028251 -9.274047 0.12477532 3.107481 -2.3138473 -2.1529279 20.770945 -8.048196 -1.2003379 8.086416 9.501012 4.1804028 -7.342929 -7.9802265 2.3931649 -17.61825 0.8642134 2.3808331 -5.9485693 -15.959955 19.84819 9.678331 14.703795 -6.4701552 -2.3768172 4.6390824 10.974019 2.7556353 -4.433866 9.31526 -8.113052 18.53978 -10.673537 -3.14286 -0.12172364 -1.3256614 0.1048868 -7.703544 4.8468413 3.8422751 6.1996546 2.0047488 -6.9585333 3.5675569 -14.9860115 -13.198396 1.0442326 13.065736 8.966169 0.95695364 -14.404172 -4.7648144 9.8410425 -12.7376995 -0.47996008 -6.555001 -10.015254 17.741295 -9.589034 2.7386758 5.8694 11.37938 12.475776 9.1539545 1.9924712 -11.345248 -2.9581823 20.875116 -29.683254 25.875988 8.235515 -7.0911164 15.2183695 10.698079 0.53849196 -23.157646 15.946992 28.24848 7.773026 7.5331974 -3.0175877 13.470264 22.220095 -5.97119 -2.5582373 -5.118527 6.484568 16.039513 -8.285343 -7.025241 14.036853 -19.47345 -2.724848 6.5648155 -0.65906394 -28.463 6.7124405 -0.8121413 -7.1218157 17.181967 5.006364 15.5306015 -19.168877 -13.944615 3.8777661 -14.3067875 -2.0328004 5.787712 -3.2344983 28.245163 17.554567 -18.062527 -6.083299 6.7947555 13.889621 9.014326 2.9262023 -5.4015713 -9.808129 7.9912977 10.981222 -4.893834 4.839215 -4.871709 1.9169283 -14.927099 -3.1555707 5.9773436 -9.292955 -10.378073 6.2436304 2.5210466 -1.8196523 12.690068 6.1195645 2.7586794 2.2264228 5.8351507 -2.1071045 10.077724 -1.8464274 0.6809785 7.2754416 5.364737 -8.391386 6.3071103 17.298845 3.9027328 4.322328 3.3086188 -5.314384 5.16685 6.2545304 2.9741743 4.966797 4.7183666 -6.9362254 5.932865 8.314462 3.4966588 3.8841975 -3.6339722 -3.3921897 1.5384414 -16.538765 -8.914911 2.3428419 -12.469481 -9.793322 -3.0850222 -2.4081607 2.9466631 -1.7603575 4.2501783 9.396957 7.314618 -4.4097447 -4.3251686 1.1295625 5.0818014 -2.726221 -7.877325 -11.875766 -4.6414256 -6.2131963 -8.161674 0.27700213 0.2343248 -2.6683652 5.4353766 0.27418685 -7.0687466 -8.224927 12.263756 4.944537 -3.0537076 7.954981 1.1400328 8.3913355 10.693243 -15.068711 -3.3790565 -3.0886862 -10.313987 -3.4282448 -13.706656 -0.5848539 -9.759749 -1.4440148 2.6546307 -0.25702825 11.669891 5.6797557 2.7330594 -9.682586 2.0471885 8.510497 16.11647 -1.6145618 1.903496 4.7268558 3.1016686 -4.244391 -18.36405 -9.8682 -4.7609477 16.171759 7.1260376 -10.891272 -6.391404 -4.749626 17.518932 6.0242076 0.7998157 -7.6752434 23.551613 -1.444375 -0.8700865 -20.353458 3.8883467 -3.9611497 1.0874037 11.899458	Cethromycin is a macrolide antibiotic which displays in vitro activity against both gram-positive and gram-negative bacteria and is currently under investigation for the treatment of community-acquired pneumonia. The US Food and Drug Administration (FDA) have also granted orphan drug designation to cethromycin for the treatment of anthrax prophylaxis, tularemia, and plague (PDB entry: 1NWX). It has a role as an antibacterial drug and a protein synthesis inhibitor. It is a macrolide antibiotic, a member of quinolines and a monosaccharide derivative.
132282455	9.992474 22.27888 8.140685 -11.377465 6.9410877 -30.065874 -6.1041784 17.884916 6.566912 16.255316 19.722548 -16.197998 -3.5076265 9.377844 6.8219566 -11.207081 7.281084 0.39987373 -41.901897 14.869103 -24.848404 -24.684164 -21.287464 -23.564642 -21.81521 11.986323 5.1085157 24.659176 -10.349663 -18.253464 -0.026097998 -4.4514117 2.378628 19.844479 29.046856 10.845719 0.57132554 27.782 -2.3369472 6.9004183 -17.749647 -4.1644382 -3.5292075 -8.167164 -20.545502 0.95187336 7.011733 1.2881179 -4.3327894 14.91977 27.242575 -1.8587369 18.77172 10.891639 23.96047 -8.494089 1.6026725 1.1432394 -9.186933 -12.916185 5.5285707 -16.713526 8.320775 20.939377 -1.0477393 -1.5412729 8.125322 2.6609054 7.3480544 -4.135948 0.8713791 7.720545 -24.767822 11.817857 -2.673645 0.92883235 -24.592234 14.197769 7.255022 8.331344 -16.14557 -13.556585 -1.372288 11.355474 5.2890115 -4.325576 14.929171 9.084241 23.728735 -13.04199 -3.4317043 2.399665 9.719609 2.1731284 -9.293442 -2.0611813 17.154049 -2.6137178 8.201319 5.6360364 15.18483 9.928121 -15.562571 -2.371292 -2.6733835 2.0287826 0.6851519 -3.264138 9.613533 27.619663 -23.286407 -0.9086928 -13.855428 -3.7723784 21.42011 -3.601281 -5.788438 3.5797362 20.112293 18.94463 27.516457 -0.9107053 -29.598103 -2.1780477 15.916336 -37.972584 35.95079 22.237206 -6.8934035 25.587543 17.110611 -4.1207047 -23.652395 24.606453 32.99374 2.079693 12.880331 0.23652369 34.79601 19.933231 -5.5090795 -5.177508 4.5980134 19.280174 36.062668 -30.453508 -9.96579 37.054783 -29.533308 3.1146023 18.254175 3.3170345 -26.601536 2.7664802 -8.599755 8.193266 24.36538 27.353437 33.869568 -13.092888 -23.530384 4.460047 -24.72715 -13.821132 13.985113 -11.428688 35.536854 19.983511 -23.588995 2.0222533 11.335332 19.700298 10.983155 -7.3595986 -0.6699162 -7.5894156 32.77546 14.873778 -5.32897 -11.263639 -0.385742 0.67890656 -12.812721 -2.6846385 14.742528 1.4803581 -3.7826395 -5.698446 6.0328426 3.5423083 17.41208 20.683617 1.9268999 -2.4477623 -6.5956826 8.258635 4.083401 -0.5905355 1.1587403 0.9833369 -11.755141 -10.456252 14.900477 22.7014 5.4210343 -0.7794839 2.1504788 -3.7750988 12.38541 14.544238 0.7856493 1.5035934 -0.199775 -3.2450879 -1.83452 12.479523 -6.3442774 5.676312 16.317965 -3.5004752 -4.1999297 -5.2026906 -11.878353 11.255135 -25.754631 -11.725356 -9.614827 -0.1719354 0.14597964 2.2133143 -1.0760932 14.560066 -6.3643527 -8.0339775 0.30031896 1.7254773 27.005974 -5.258726 -7.844317 -7.175574 5.6223707 -2.7311118 -0.6381928 -8.521018 16.469831 2.4763453 4.5966816 -8.31054 -5.2834487 1.9543328 17.861317 7.820829 4.256751 2.9163766 -0.11774302 8.861604 9.121371 -27.537006 -9.751955 -5.3565326 -3.6497464 -11.592334 -3.5005631 -5.7851896 9.828017 -5.5821643 8.783486 1.3085462 15.893013 -7.879803 -3.3588696 4.508762 15.281363 -0.47076306 25.731476 14.1688 -2.351211 -17.33706 5.1669292 2.7691412 -0.09120939 -8.73281 -10.079718 -0.60558385 18.412664 -9.756888 -2.255709 -9.833468 14.412692 -0.39481193 19.349195 -0.72226816 22.123398 -6.4539666 6.83488 -23.388697 -0.811706 7.786518 9.131502 11.311536	Oscr#23-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#23-CoA; major species at pH 7.3. It is a conjugate base of an oscr#23-CoA.
51405082	5.15024 8.346677 1.9233279 -6.3688135 -2.5554836 -5.75349 -6.2584634 3.0512836 -9.217099 7.119865 10.9202795 -6.0126038 4.507589 1.8736291 1.2446071 -4.8016453 4.501846 5.269106 -11.923184 2.6588962 -3.2261803 -3.8008952 -0.6994916 -9.635176 -5.6161013 5.6181045 4.3976326 11.41853 -5.332226 -6.7758636 -1.0799738 -5.6931252 -3.5569067 5.04444 12.612736 7.0171766 -0.07945548 7.8459263 -0.85910887 6.064053 1.3926228 -7.957008 -0.55020607 -0.49399954 -7.9715204 3.867555 -0.6745509 1.3726282 -2.9163835 2.510488 7.972044 5.4311132 6.5462914 6.021003 1.7233657 -4.96273 -1.0897946 0.36415684 1.0474731 -4.563605 0.807721 -8.530084 -1.0946419 10.104153 3.304411 0.77638054 2.549587 -1.0440156 4.9476275 -8.728768 5.206598 -0.94201905 -5.8553605 0.87503934 -2.4555192 2.9487755 -4.1337833 7.0487986 3.4554412 2.798712 -4.3230524 0.05016291 2.2845798 9.455514 1.5151699 -1.6201316 -2.0817509 0.09650539 9.433476 -6.214318 2.7026052 3.549034 6.937378 -2.3320007 -2.081176 1.172561 -0.65963876 0.61965185 0.82634 3.377343 4.7823763 0.6189048 -5.760072 -2.4227939 -6.7275386 5.609589 -1.5670135 1.3075042 4.3313355 6.0786614 -5.2166224 0.5496102 -10.995997 -4.632035 -0.79430056 1.1643708 -6.4774933 6.3659463 6.121929 9.301436 12.971708 -0.07269782 2.6798768 1.3652732 7.2641826 -16.460136 8.207123 11.995578 -4.211449 8.126657 10.004332 -6.259306 -4.286636 1.9826984 7.437305 -5.2029624 2.831071 -0.12020373 12.062924 2.940741 -2.571014 0.78793544 2.720346 5.658025 8.443516 -14.4376135 -3.3455486 8.1497345 -6.695431 -1.2034659 -1.7099632 -2.028192 -10.049756 2.6847355 -0.87006354 -0.0033747768 0.1640813 8.488873 12.876333 -2.1578627 -10.776248 6.9840984 -0.24618846 -5.776978 8.626219 -0.018136732 2.494642 9.277416 -3.187504 5.711202 -0.35073993 8.811573 -1.2411224 2.927269 -1.8720951 2.59707 11.399625 3.5348847 -5.7332034 -6.7332025 2.2718623 2.4151914 -6.458356 -0.06452514 6.4065304 2.8333614 -4.6906347 -1.4080293 3.9578767 7.210817 2.7651825 11.723709 0.561047 -2.7641587 2.5883565 5.6380587 6.1255546 3.657179 5.613073 1.7181386 -0.08589795 1.809015 1.9974693 0.027421415 2.8609023 -4.674109 1.1142126 -4.673917 4.120312 -2.037084 -2.6679204 2.364753 6.683196 -8.231971 4.125177 -4.097631 -0.3334658 -6.696578 5.8870306 -3.5471475 -2.7844377 8.303532 -4.9630785 4.2621927 -15.046917 3.9331484 -6.8270364 -0.70405054 -4.4795375 5.5558467 3.6364942 1.9216006 -0.33286393 -4.4820538 3.7927604 -1.9119773 8.065485 -4.1066637 -6.3333154 -6.6815434 -2.6993473 -1.7838074 1.8725868 -4.19938 1.6017344 5.103632 -2.7117498 0.3733905 -4.504249 9.987577 8.20838 1.6599979 -0.43692982 2.9249866 2.9132404 -5.4866905 9.683622 -2.3561137 -8.111939 -5.376179 5.304776 -5.285539 -3.377108 -4.203371 2.356416 3.7852302 7.1452155 -3.5816364 8.285497 -2.5950887 -4.4625745 -2.1463177 0.8077006 2.684447 -0.4581682 11.263321 0.09492959 1.8467537 6.2314754 -4.803069 -7.503209 5.6836185 -4.2418065 1.5670164 7.9117208 6.385447 0.9616761 -3.2051694 7.1765194 7.1131396 6.626988 2.7385993 4.7126184 -1.7993315 2.3838134 -1.7169987 1.6074954 2.2332196 2.6775627 1.9073908	12(S)-HETE(1-) is an icosanoid anion that is the conjugate base of 12(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a HETE anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 12(S)-HETE.
57339328	10.044508 22.00674 7.627128 -14.011123 9.483895 -27.368996 -5.7015886 21.438778 0.15861872 15.573463 20.296183 -21.683311 -1.9478768 3.498004 3.4742517 -14.016118 1.646052 4.347317 -37.4112 10.401859 -26.762695 -21.361513 -17.266775 -28.443876 -18.290358 15.106113 4.644628 23.459206 -13.445303 -18.80931 0.32893118 -7.047077 0.8396836 20.053392 23.777246 13.319314 -1.776985 31.882551 -3.451415 12.126675 -16.380135 -9.552974 -4.3373265 -9.0748 -25.971292 0.64500725 5.0718045 2.7541943 -4.179348 13.860299 28.091831 2.8523443 18.432932 14.664911 22.542866 -13.017276 5.5317745 -3.162497 -8.09616 -14.431758 4.017412 -22.51415 10.504728 24.038517 4.385057 -0.5315473 6.5028906 -0.19680274 7.1413207 0.12329405 -0.28850794 4.635605 -22.528147 13.727828 -4.172859 3.0949788 -17.612707 12.059967 6.933179 6.8033533 -15.652054 -12.569999 -0.59366834 13.255685 4.896866 -3.709168 16.852232 11.508326 26.65134 -12.896524 -1.552102 6.046012 10.78336 1.1616206 -6.5973434 -0.3226049 15.303074 -2.2182372 10.62753 11.518115 15.004721 13.724863 -14.820616 -2.3713777 -10.96988 1.9293541 2.1974123 0.84920764 11.040009 29.850586 -22.677576 1.401417 -18.799301 -3.338544 17.047678 -1.2463845 -3.7391894 3.5363336 19.659397 21.17037 29.707214 1.377614 -32.302917 -1.3990631 14.052754 -35.041656 33.48469 25.358719 -0.7983141 24.672407 23.783297 -7.278039 -20.093822 21.5567 29.326145 -1.615569 12.4600725 2.7007387 37.647038 12.25241 -7.955692 -5.3089085 4.0716577 20.84197 36.51649 -35.13281 -8.594702 35.577038 -28.450123 4.2592278 18.02328 1.2505436 -27.50822 4.26211 -11.061925 8.618139 23.310207 29.719873 34.54209 -9.710574 -21.026564 4.5917373 -25.298538 -17.930882 16.442812 -10.222201 31.444185 19.667141 -21.52598 6.165857 10.33915 20.548111 9.241078 -6.781887 -1.0492246 -7.5377207 35.32449 14.244408 -11.514003 -19.817373 2.8509235 0.87027246 -11.2875185 -2.1355312 18.044502 5.02149 -5.117094 -2.088462 9.899585 9.126499 16.238272 24.859444 -2.1463065 -2.8637533 -8.659899 5.900872 2.3806627 3.2488139 2.1358428 -0.34920937 -15.966225 -12.0607815 14.047341 20.1697 4.9953303 -4.6115007 3.5146587 -2.6429298 13.272737 13.811537 -1.3130991 1.5740004 5.232541 -5.045158 -1.779724 9.241992 -11.724305 5.771472 20.77519 -4.6046343 -5.8239536 -2.7874742 -12.625044 11.07033 -34.033825 -8.744376 -8.682055 -0.019511804 -5.793373 6.1644006 -2.355907 14.978547 -11.008951 -10.827521 3.0463395 1.725486 28.896381 -3.9248717 -5.3893013 -2.6669598 6.7578483 -3.8253248 2.5015779 -9.963129 17.200361 3.2047052 5.55717 -8.927265 -7.4684043 5.8987813 19.228731 6.6390758 4.7514853 2.6947486 -2.2336445 5.2632403 10.385117 -26.300875 -11.484371 -7.6997585 0.46493554 -13.389691 -2.2646334 -7.9758415 12.751866 -3.9501958 5.634087 -3.652943 17.39384 -8.974428 -4.9999714 2.049419 14.427114 1.5484331 22.760092 14.949635 -4.9561267 -18.072306 7.869985 -1.1872561 -2.6625268 -8.995336 -11.884726 -2.1104355 21.854645 -4.5993156 1.18669 -7.5620165 13.093707 -0.06776804 23.956398 3.4291222 19.78094 -6.7212586 7.070362 -24.86769 2.537329 8.455654 10.034727 13.028775	3-hydroxytetracosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxytetracosanoyl-CoA; the major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxytetracosanoyl-CoA.
87120982	4.3802204 4.1197762 -2.7441409 -0.36452445 -2.1398878 -12.239252 -6.507771 -1.2047241 4.4379954 8.933821 8.985651 -6.429069 -4.053651 12.720694 6.8189645 -1.6001549 8.762547 -3.3436973 -12.727752 10.886997 -10.545632 -9.617697 -8.562401 -1.8889283 -9.041114 -0.16567114 -1.1071581 15.613314 -3.9024777 -3.5868864 -0.38165578 3.354652 -2.3158064 8.099651 10.356328 1.8267536 -3.0217404 6.946134 -4.9364934 -2.2840521 -6.4286156 4.1002727 13.429962 2.6404595 -1.2751222 -3.8523076 6.330897 -5.0143604 -4.6090627 10.059305 5.9102297 -2.2825232 8.999661 0.27032584 1.919339 9.882677 -4.431409 8.241655 -3.8146996 -1.0192277 7.9445457 -7.469346 -4.1842537 9.348433 -7.6575108 -0.68540514 2.1870751 4.193762 4.5425777 -2.7369251 -3.507011 -0.09157793 -1.8358018 -1.1568618 3.7580888 -8.911234 -6.312743 14.176229 7.1628494 9.000114 -1.0963283 -3.7387407 -0.74566424 8.408919 2.3090053 -7.9357095 0.92932355 -2.2302012 13.769144 -4.806075 5.2685504 -2.3321671 -7.07659 4.1495776 -1.4020213 3.8605402 3.6301143 -1.7891147 -4.3793864 0.3656959 -3.8546176 -7.889664 -10.943553 3.0420353 7.1974745 3.6412208 -8.862702 -11.57829 -4.7307596 7.1353145 -14.806808 3.7835321 7.392522 -1.2814466 7.7554135 -5.0568333 0.5347539 1.446298 3.7163544 11.680524 5.9867234 3.8457587 -6.6465306 -8.567653 10.746525 -11.2399845 12.853892 2.1429868 -4.8684797 9.431153 4.351271 0.57776815 -7.918098 5.782617 7.7206774 3.676204 10.497307 1.0835814 8.008843 8.453611 -9.286946 0.5428308 0.6034549 2.404379 6.4618263 -3.6416256 -7.877321 7.9746256 -3.7636504 0.005607456 0.3109268 -5.1691933 0.06388854 -1.7527305 4.6746244 0.9082575 6.88179 2.8151476 7.8868346 -2.4511755 -7.3543663 2.2408473 -10.050554 0.5688297 -10.309793 -2.9312136 11.342636 -0.07443616 -7.756462 -3.3462517 5.0929666 5.372812 3.819609 1.5949085 -3.2362587 -0.4323864 3.0316703 11.280387 -1.8281963 2.5895927 -3.573875 12.642887 -8.411889 -0.2980559 6.4486737 2.0076125 -0.8798189 -0.07141398 3.8017418 3.0566823 9.182372 8.1236315 7.7059207 -2.3706493 2.3292558 -1.467296 9.393714 0.20669489 0.5476572 2.53192 1.0230553 -5.4104066 10.126125 9.555136 6.915954 9.022682 2.2804816 1.8322293 2.2366269 10.412972 -3.4628172 -2.2394338 -7.2763343 -5.1794925 2.7485151 3.693086 0.9816303 -7.123794 -3.4742455 -0.41690058 1.854637 -5.940158 -6.764924 2.4344168 2.814815 -10.526387 -3.2704449 4.7555013 2.858296 7.1431513 -0.72366714 3.4896095 6.4646983 0.45629752 1.1347342 2.9690435 6.836333 1.8375107 -5.6423035 -8.164808 -5.9312134 -3.5461528 -3.7844028 3.5271924 -6.4488764 -0.37508345 3.871372 1.9280255 -3.9652638 -6.2550964 0.30905163 3.565307 -0.874997 2.240506 -2.3494453 7.375651 5.0762496 -6.964585 2.422036 2.19691 -6.3572154 1.7817488 -1.8996788 -0.23194438 -6.6376452 -9.468284 0.36144066 -0.47886497 4.1711016 2.307186 -1.9029334 -3.1713986 -5.331349 10.571303 11.878167 -1.617973 -1.8411036 -5.0978785 1.7923367 -8.462354 -10.4141035 -5.55838 0.29118264 5.4633355 5.6679015 -11.641301 -7.3779006 -2.756321 12.995813 5.392112 5.4961233 -5.846756 15.553074 -1.1182961 -3.0438423 -11.008032 0.19530234 -4.344181 4.9255867 6.154479	4-androstene-3beta,17beta-diol disulfate is a steroid sulfate that is 4-androstene-3beta,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of a 4-androstene-3beta,17beta-diol disulfate anion and a 4-androstene-3beta,17beta-diol disulfate(2-).
14847874	1.2215296 1.9554904 0.1610576 -2.4875066 -0.5066676 -0.7933537 -1.6407351 0.3794244 -0.78273344 1.6000783 2.779685 -1.54144 0.40214148 0.26342478 -0.67145085 -1.6123945 0.49021065 0.64113784 -3.7832766 0.37220195 -0.6558113 -1.2597839 -0.55382216 -3.0928042 -2.082232 -0.527861 -0.086479515 4.1219363 -1.836359 -1.9987662 0.46561918 -1.2244211 -1.2060678 2.1483583 2.8899848 1.0657109 -0.667428 4.7381415 -0.020540074 0.2898479 -0.89785194 0.6555226 -0.33875152 -2.3347206 -2.2744846 -0.86255634 0.0406598 0.3583261 0.31222603 2.9432247 3.0742052 -0.57722425 0.98464006 1.2719358 1.3718281 -1.7955468 0.24522272 -1.3803103 -0.742924 -1.1853644 -0.69434285 -2.3106775 0.5589138 4.206848 0.6689644 1.2961975 1.2216148 -2.214683 1.7858323 1.1533352 0.13831927 0.4752987 -2.1022105 1.7834064 -1.1341367 0.7062479 -2.6088824 2.8708584 0.38007903 0.7342759 -2.9268079 -0.7565225 -0.49117976 1.2141011 0.5475375 -0.79395217 0.69104993 1.4129815 6.1914244 -1.3764541 -0.71398103 1.420741 0.7757287 0.84980506 -0.5545019 -0.32385784 2.1671286 -0.8493043 2.533194 1.2063158 1.7190889 0.17478222 -1.2278017 -1.216227 -3.153189 1.023108 0.9206133 -2.0764008 -0.17083646 4.5569696 -2.279946 0.21103871 -3.9186385 0.122393385 1.5681294 -0.079921216 -0.36249092 1.5638753 0.89395744 2.951594 2.4290462 0.21786919 -1.5052228 -0.72098297 1.0569699 -6.11758 4.332746 3.2877054 0.9706374 3.510165 4.142443 -1.9161344 -3.0840147 4.1265874 2.9650187 1.6329668 0.48579973 1.9821992 5.4811077 2.1381474 -2.4835122 0.5812916 -1.7573454 0.87004596 3.955155 -6.4080973 -1.4373372 4.025672 -2.880062 1.1801229 0.5244009 1.3234291 -1.9899217 0.9190334 -0.9665921 1.5441035 2.4203022 3.8771758 5.369433 -1.4497254 -4.8327117 -0.07002807 -2.6053362 -2.4948556 2.3024406 -0.7545506 3.5474591 3.4897537 -4.210625 2.789179 3.6038873 4.1919866 0.3697332 0.73304915 -1.0700065 -1.5541068 5.436489 3.522573 -3.29095 -3.9621558 0.33235613 0.54587716 -2.7373857 0.12266269 1.0381191 1.2141125 -1.262604 1.483449 0.2158231 1.2707225 1.1051965 3.9309042 0.27669302 0.10725002 0.78424263 -0.777798 1.1681273 1.4836444 0.86729586 1.3869166 -3.315478 -0.43978688 0.23240425 2.7994585 0.22222763 -1.0567648 0.0055633783 0.8222742 -0.34542614 2.019435 -2.2136998 -1.8779209 0.7891832 -3.3919013 0.25821677 1.7655216 -1.8826436 -0.1452887 2.6313407 1.4248736 -0.25142896 2.4209332 -2.6345844 1.6716869 -5.366593 0.6912411 -1.0162659 1.0512829 -0.80332994 0.87747586 1.1540921 1.5376107 -1.2147365 -2.4676094 0.30812034 1.8292025 3.503621 -0.09975636 -2.0027595 -0.54882276 1.5467834 1.3446518 1.4392574 -0.8727021 0.751324 -0.50909126 1.9618382 -0.049708605 -1.131668 1.2188492 1.2359313 0.23966625 1.0894525 -1.0082397 -0.20028354 -0.77961206 0.57474005 -2.5111988 -0.29451296 -0.96031356 0.69782394 -1.1201932 -1.0357909 -2.389683 2.4652731 0.11624755 -0.8454436 -0.25038406 1.0279835 -1.243862 -0.9679044 -1.5804526 2.279665 1.1933385 2.3252034 2.4009914 -1.4423013 -2.6437697 1.8150387 0.14192364 -1.8286324 -0.7650965 -1.6362619 -0.49771768 2.921141 0.52906203 1.731159 -1.7208015 1.887271 1.6129096 2.3265464 1.4439356 3.2532833 -0.9251648 2.7532735 -3.7503536 -0.19745961 0.3851307 0.47830737 2.3874552	3-ethoxypropyl acetate is an acetate ester that is propyl acetate substituted by an ethoxy group at position 3. It is an acetate ester and an ether.
44229225	5.856023 20.23727 6.5416055 -8.148705 5.6778097 -27.723299 -8.330854 13.6762905 5.156508 13.761449 24.31164 -17.41502 0.2824747 15.116634 10.747555 -10.342847 8.036216 -1.1991812 -36.214355 16.692802 -21.04991 -19.321262 -16.163107 -18.271969 -17.947329 6.0616593 4.774262 22.808302 -8.996667 -15.613466 0.29078984 -2.843824 4.6170154 17.381037 19.766579 9.795327 5.506529 17.939781 1.5899066 2.9878986 -12.945962 2.1546752 -5.616016 -12.518269 -11.995493 -2.1772642 12.128994 -5.117986 -2.1601036 8.086213 25.140825 -3.2425508 13.556429 11.159935 17.440245 -3.3703332 -0.5186455 -2.5042696 -10.546721 -12.899686 3.1130505 -10.519134 6.212882 13.889307 -2.756148 -2.8586571 8.636383 1.8240547 5.853944 2.261596 2.8407576 6.498056 -19.932835 7.499523 -4.2311397 0.2880142 -24.186115 12.949295 10.632838 11.156408 -8.06448 -13.463103 -2.703994 6.4576473 3.4588819 -3.422431 7.6751328 5.039209 20.257011 -9.453537 -6.157819 -4.0117893 6.9548297 3.0590696 -6.0696025 0.9307388 16.68865 -1.9757814 3.0104172 2.790733 10.316844 3.4001465 -13.132151 -2.7649455 -1.0492632 -1.3588337 1.2680734 -7.975211 9.2400675 20.263992 -19.467096 -6.550228 -14.098301 -3.7961438 19.331207 -0.730162 -2.7473958 0.51810133 13.959531 14.07792 21.657204 -4.406624 -23.967028 -1.1243379 15.959634 -27.207272 31.014795 16.944427 -5.95062 20.70253 11.805941 0.31061348 -21.930397 17.89083 27.69507 5.2080293 7.279929 -3.0586665 26.598572 19.756807 -1.8233225 -6.381314 2.2022276 16.62211 29.50943 -25.879366 -5.594011 25.010668 -22.727007 3.3207245 17.622404 0.5129751 -28.429396 3.0870824 -5.5516953 7.1721115 18.654955 18.532621 22.146723 -14.512344 -15.59674 3.2174742 -19.234575 -11.02378 15.161278 -14.105791 29.92103 15.233817 -19.418514 -3.7455828 7.485158 13.478253 13.028611 -7.839622 3.0602956 -7.458578 23.9636 10.593505 -0.3417009 -3.8919542 3.8301404 -1.7934065 -10.743422 -5.9448233 12.656927 -2.4058423 -6.823433 -1.5500287 2.4188066 -0.17642029 14.960254 10.189101 4.638629 -2.9006004 -8.77907 5.4911556 5.735819 -7.432437 -2.1789267 -2.0815268 -6.037987 -12.207233 12.687192 18.63714 2.1737692 3.756806 1.8266015 -3.8723762 15.916791 13.978784 0.64329755 5.731432 0.5408482 2.8720837 1.8189737 10.382541 -3.5728126 9.587402 11.984079 -0.548674 0.86568356 -11.449111 -12.460565 7.116276 -16.95344 -11.17957 0.35595503 -1.3957155 1.8943268 -4.614731 0.34806487 18.938232 -4.966879 -8.347243 0.007656552 1.6146133 14.76507 -5.412031 -2.4302516 -5.899939 7.6139235 -1.8203732 -2.3179157 -8.040493 13.235501 -0.6400944 3.4491155 -5.8636484 -3.9183877 -0.25955966 12.029849 10.424061 9.393282 -0.14080495 -4.866693 7.069589 5.0262947 -20.93441 -3.1885784 -6.406707 -1.7821542 -11.410598 -5.84722 -1.3346944 3.0816894 -2.884614 5.406446 5.7597823 8.893576 -3.9824145 1.4528724 3.5446224 15.160312 3.7902515 25.252296 2.3166716 2.969066 -8.581127 2.2910757 3.483574 -2.880218 -8.877091 -13.633176 4.574339 16.451784 -10.870171 2.9619842 -7.6322775 9.58547 -4.743024 15.75055 1.582323 17.196617 -7.639083 5.25884 -17.42048 -4.3390555 8.325635 7.256505 10.484712	Sinapoyl-CoA(4-) is tetraanion of sinapoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a sinapoyl-CoA.
11686333	-3.0432963 8.5401125 -4.6177983 -7.3109493 1.2907401 -22.01423 -7.7366233 4.6054 0.92769027 4.3621216 15.660531 -16.38642 2.995882 24.329945 18.452707 4.8290615 15.742174 0.33179063 -28.9315 12.51052 -7.6566386 -18.027557 1.416393 -13.999184 2.9476929 0.8343463 2.4215276 21.913284 -3.9603133 -2.8355937 1.4018584 -5.1950397 11.073919 12.483349 4.5293555 4.237636 3.046689 6.0750375 0.6122634 -7.61354 -8.463795 4.7139087 -0.34602588 -15.788053 5.892245 -8.443019 17.300117 -8.654539 5.6170096 22.9667 14.255438 -1.6660383 8.910866 6.8731947 0.04384362 8.106146 -21.201176 -4.8318105 -6.13784 -3.2054381 -5.7131143 -8.321529 -4.9031734 6.813118 -1.5891546 -7.512001 5.8156137 6.404559 -3.415229 9.242837 8.88187 -1.6672453 -1.5152454 3.4359255 -3.7175858 -13.761279 -19.985655 25.42838 19.862888 14.279099 3.2417924 -11.027868 -1.4270667 -2.0115619 2.956253 -6.86131 -1.5693789 -8.342367 24.943594 -8.85357 -0.75167376 -14.491054 -2.77795 1.9775862 3.505154 4.6446347 5.896494 2.9289098 -12.803727 -2.9077988 5.9363937 -20.383331 -21.880903 -3.853195 16.407726 4.3406973 -4.9136257 -9.6178875 5.6477094 -6.346948 -11.1391735 -3.0873904 -2.3385437 -0.21094586 20.925194 -12.929632 2.1428602 -5.28375 6.938631 16.700901 10.648181 1.0439094 -14.732785 -7.5818577 19.959906 -19.111889 13.728094 13.06951 -13.877689 7.724118 3.2053802 3.8692312 -21.384176 -1.0219189 27.736235 16.225521 -4.010761 -8.942477 11.656109 19.001812 -8.7285795 -4.421063 -2.3992677 10.358366 24.618622 -17.42481 -4.568351 3.1382506 -18.559504 4.60245 19.686235 -5.285773 -34.773163 8.119294 -7.9847717 8.486355 20.135914 3.8805382 -1.6286579 -18.61619 -11.349539 1.3354931 -1.3002379 -8.291508 15.809893 -7.0173197 32.024174 11.565699 -8.601161 -14.965407 -2.869564 6.8189945 16.893568 -4.531721 2.9434724 -1.9193245 8.022946 5.8243847 -8.455697 12.182069 7.198457 -5.7806654 -26.001722 -9.27676 9.005039 -7.6645446 -9.819172 2.1118336 -0.16261375 6.5139713 9.755223 0.10851513 3.0937493 3.8300314 -18.21152 1.4583893 12.580751 -7.294621 -3.4337547 -2.5506735 6.6240563 -20.574345 8.592569 10.656821 -0.78068405 -3.959396 -2.7684412 -4.767063 11.771657 7.4078183 -2.0114942 12.304366 -2.2412846 -7.731426 5.639845 3.2929318 -1.9569935 7.900975 0.8724321 -10.636868 7.9786634 -18.841465 -11.321285 0.7946104 -14.209857 -8.854741 9.025144 -4.4371715 3.2916455 -9.935897 15.551815 17.89878 7.525608 -1.8586143 -10.347639 0.8564165 -5.229977 3.6247149 -2.1787531 -11.091038 0.5747633 -14.176235 -12.799466 1.1676763 6.8786955 -3.9798028 2.2670307 -2.517141 -3.021853 2.6060188 5.415211 19.55037 2.771127 6.7398577 -6.4064865 1.0200462 4.512491 -19.285608 0.2773142 -7.4038353 -2.676294 -12.556784 -10.181642 4.925946 -19.270975 0.035536483 1.2231743 3.4586642 4.2024574 11.792405 8.023401 -7.635646 -0.66620815 24.453249 19.561096 -4.859225 10.234001 11.258195 6.5217576 0.29010254 -23.329025 -14.458545 -10.881173 13.116711 16.037722 -17.185162 4.041074 -3.6926758 18.428818 4.4724326 0.13253835 -0.5687354 18.939157 -1.253889 3.882272 -15.305997 10.481649 -12.62496 8.381067 9.172841	Procyanidin B3 3'-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B3. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B3.
52921652	-4.1806173 7.978492 4.1529393 -0.7324113 0.3207701 -23.756178 2.4821436 -2.0682507 14.673305 5.3237987 -0.09800899 -5.7627244 -11.680699 9.961281 6.870401 -2.5398476 7.2256856 -10.844865 -29.547892 14.301498 -7.1883326 -18.569841 -12.946877 -5.440572 -11.34191 2.3659692 2.3022356 8.622986 2.0317512 -7.46547 3.7549164 -2.2910292 3.1864853 11.274419 20.972519 -0.10482761 -6.847025 12.589173 2.2700524 -0.31789353 -12.722563 6.04428 -2.890792 0.35271692 -2.852983 -1.9258666 -1.1447684 7.4480386 -0.35520974 25.599724 8.692523 -4.5983114 12.697472 1.3368473 18.823746 0.89206344 -5.353446 12.051692 -5.481681 -2.746616 5.421833 -8.893345 0.995859 7.953721 -7.5271792 -0.7209487 5.766324 5.7940054 -0.37434196 -8.978678 0.14892514 5.085276 -13.431018 5.6608095 0.25520143 -8.439155 -21.511679 13.790606 -0.5468839 4.107414 -12.685311 -8.354718 -6.511368 3.8612669 6.9430175 -3.4371922 10.093436 1.9392781 10.473322 -3.9889371 -2.5048213 0.35582605 -0.15081516 4.684101 -2.37981 -5.1658463 10.201997 3.8325746 1.5509609 -5.223595 11.946924 -2.1968257 -16.374548 -0.61145157 11.648915 5.615087 -1.542921 -0.13719422 1.2472776 6.5586624 -9.41408 7.4050117 3.7214544 -2.3006952 17.665855 -11.73824 -4.3148727 6.7776957 12.522342 8.846965 10.956094 4.4817724 -12.7995405 -4.4621286 8.571541 -24.43191 20.55171 8.923387 -15.760423 10.211497 0.10630937 5.244046 -15.957863 21.204298 25.262838 5.60094 6.0472827 -3.655381 18.987204 17.329035 -10.170803 -0.4702077 3.2956953 4.54027 25.900446 -9.144986 -9.355033 19.559784 -15.798101 2.2383132 10.059523 5.2237325 -11.964197 5.559075 -0.23166415 6.55838 22.242489 11.675648 24.094988 -6.0373187 -22.815327 1.6353189 -10.446087 -0.38797653 7.362739 -3.2947774 33.719833 10.463801 -14.842937 -0.26473016 10.881793 14.748951 9.376578 -1.4440165 -4.137442 0.060480967 15.268836 16.049976 -3.9097872 -2.733148 -13.098661 3.0214953 -11.80438 -0.042361654 1.1375624 -5.29394 2.4242291 -8.697324 4.6492577 -0.8604926 7.5297976 6.1088996 3.6444285 7.9098687 2.1897697 7.9152164 2.4393597 0.39742896 3.1695342 3.095551 1.3884768 -1.572812 6.7261167 17.025366 6.4711847 -0.6872634 -2.5428407 1.5412605 -0.12510365 9.746531 1.985459 -3.7323098 -9.257415 -5.250016 -6.867281 10.22581 -2.1167152 1.0102217 5.406538 -7.214358 -2.3446803 -1.6382383 -0.60309273 11.7138605 -5.206324 -11.7438755 -11.370984 3.943389 5.6319003 5.7547364 0.5725316 3.6111217 3.0419588 1.4047135 -2.9680266 1.8746313 12.314948 -1.3936373 -17.151712 -7.7279015 -4.2315545 -0.81340134 -0.86541325 -2.925106 9.854274 2.9231005 2.5727477 -8.452247 -3.129138 -3.9768717 3.9458442 3.760248 -7.5410576 7.4048133 7.7635684 10.243444 -0.04497239 -17.418804 -7.278837 5.5651426 -9.63753 -7.0149803 1.7995241 -1.6202468 2.4618032 -4.5228667 7.5140967 6.870819 11.998918 -2.2809749 1.5691217 -0.8172273 1.6731805 1.0022081 18.286455 15.302063 -1.9244087 -7.8616686 8.906402 8.201209 -0.91738945 -3.3631086 2.2014146 2.0076215 11.707872 -10.942535 -6.741634 -4.913116 14.497059 3.7044284 5.6945014 -7.6944146 21.453875 -2.9573052 4.4931293 -18.581585 -3.8238394 -4.821379 9.197251 5.1327505	Alpha-L-Fucp2Me-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc is an amino trisaccharide consisting of a 2-O-methyl-L-fucosyl residue at the non-reducing end linked (1->2) to an beta-D-galactosyl residue which is in turn linked (1->3) to an N-acetyl-beta-D-galactosamine.
5491693	-3.0938232 5.9705505 0.30322915 -2.8070729 1.301173 -16.825014 -4.2989182 3.4979074 5.2151675 2.2605135 6.589588 -10.826869 -4.3924184 14.582459 9.09941 -1.4907272 7.6510706 -3.6591504 -21.816175 9.338284 -6.553647 -12.044444 -4.1228175 -8.346796 -1.145231 -0.00037652254 -0.22598365 9.598015 -2.3111684 -4.332982 -0.07153015 -0.58231205 6.152445 6.4014764 7.976329 3.8915946 -1.508334 5.9277997 2.5550456 -1.7906617 -5.8502097 2.5740905 -1.7028915 -6.538434 1.4114649 -1.3095025 7.83405 -0.849565 1.6652756 15.632364 8.739551 -0.35469437 6.194893 4.1899133 3.7495291 2.2164345 -7.765387 -1.4023186 -4.4244833 -1.8358659 -1.6510457 -5.306161 -1.8077722 2.1234188 -2.9993434 -0.11226536 1.920065 3.7201822 -2.9137504 1.4662244 3.739441 0.20056778 -3.635971 3.4494932 -2.4635522 -7.3863416 -12.633075 15.322195 7.0543914 7.6750298 -1.4515718 -8.270595 -1.6700481 0.40294448 2.449541 -1.251324 3.7627282 -1.2677076 12.130649 -6.1750083 -1.2880279 -8.401339 -1.4489895 0.56565255 2.1639137 -2.0296857 4.8693285 1.7550153 -5.8451877 -0.5046369 2.4389756 -7.2941923 -13.046592 -2.0090082 10.182301 3.734753 -0.1774978 -2.7761488 3.4294746 -0.54230833 -7.8927274 0.98564476 -0.17396492 -1.7790691 13.683526 -8.6104555 -0.822124 -0.12452148 7.374122 11.1434 8.118038 1.6690708 -10.900784 -4.8336725 10.191019 -13.718581 10.288122 8.732778 -10.17902 4.710807 2.5988247 3.390724 -11.555132 6.2021337 18.972271 7.896944 0.2929644 -6.342621 8.8332615 13.137613 -6.4460807 -2.1779509 0.2857284 7.6323776 19.97242 -8.422847 -4.44337 6.855044 -11.150814 1.3082193 13.771869 -2.418862 -18.009342 3.8188438 -4.9106054 5.4401712 12.948858 4.909803 7.3699946 -10.137032 -8.8514805 1.0628918 -4.9683414 -4.3237963 12.220846 -4.030213 23.121479 6.8820605 -5.2664676 -4.791157 3.0573485 6.520719 10.145273 -4.437391 0.3646624 -0.27047282 9.132706 4.179299 -5.3897867 3.3942206 -0.19997011 -1.4337631 -13.269793 -3.3164039 4.2015452 -3.6373518 -3.9454012 -0.3422194 -0.043470576 0.2791112 9.200786 0.5583643 1.3177056 3.6344981 -7.5088983 2.1264548 4.488266 -0.9545071 -1.8253384 -1.79791 1.9428172 -9.84214 4.4639583 7.996871 1.4997579 -0.88774496 -3.011319 -1.8009393 4.9092484 5.2402635 -1.5986176 5.4415793 -3.2155976 -1.0868325 2.024743 4.7664795 -2.3811636 4.866655 0.38602585 -7.7770925 0.27218825 -9.576822 -5.907125 1.147415 -6.7256923 -5.3951325 4.4164352 -2.3111448 4.639972 -4.1309724 3.9933617 9.765744 4.29902 -0.91450673 -6.7117157 -0.96707124 2.4196131 0.8090075 -5.595016 -5.2105837 -1.0202243 -7.8140264 -5.7525973 -0.29416776 5.6690664 -0.8461887 4.2559953 -3.515786 -3.9798021 1.3906168 2.2261715 7.4312534 0.695134 2.5851939 -0.8412778 3.074855 3.2696552 -12.309273 -1.2886919 -5.3186913 -4.0255756 -7.678704 -3.8576672 5.1059628 -7.3502145 -2.1052752 2.4447725 2.1870878 4.2692313 4.874524 5.245395 -2.0510373 -0.78475255 11.457964 16.352037 4.913718 4.391603 2.206459 4.861202 1.0702398 -8.010481 -9.202583 -4.6145267 6.069504 9.105335 -8.872249 0.8745116 -2.319045 12.82949 4.0904617 1.7213116 -1.151552 14.773049 -2.1691775 4.381321 -10.268016 2.3498447 -3.7707696 5.6160955 5.179952	Kaempferol 4'-O-beta-D-glucopyranoside is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols.
14579	-3.292076 3.9022067 0.8332964 -2.487347 -1.0756307 -5.984702 -4.3921747 -0.25582212 -1.8786654 0.7736753 5.684457 -6.0093727 -0.25712276 6.3067846 2.9201968 0.8567386 0.42829168 -0.32522637 -9.193841 4.5399065 -3.4849482 -3.4270499 0.18648574 -4.5175953 -0.8384161 0.5696772 -0.37389603 5.007747 -1.4461457 -2.895091 1.7020681 -2.9600353 0.9135573 3.0903637 1.8179063 3.7058077 -0.8585989 2.7681537 -1.2339754 -0.20982344 -2.3628612 0.93198144 -1.0385251 -3.3756561 0.015338153 -2.1431835 3.6859112 -0.70570517 0.09650548 5.4904613 4.315078 0.0021803677 1.959016 1.2994457 0.15417922 0.5914068 -0.6764204 0.39986926 -2.279418 -1.8940628 -2.2956822 -2.7271738 0.8076687 3.9819589 -0.18780008 -1.7092937 2.0290964 -0.060620666 -1.2926726 1.9405549 1.0518486 2.5601826 -0.7577454 1.2011075 -2.2540798 -0.9715116 -4.0348334 5.842537 3.5772846 4.3830156 -1.0846827 -3.3417258 0.2580464 0.15442967 1.5673461 -2.6960084 1.3712442 -0.36379573 8.009884 -0.83554435 -1.3467312 -4.869325 -0.040913343 0.751085 2.472979 3.517092 0.59036285 1.235807 -3.2715654 -0.11580737 1.737089 -2.8597832 -4.8832235 -3.6806233 2.5462115 0.026361495 -1.8350905 -0.27293304 1.1447204 0.32687587 -2.583742 -3.6469946 -3.4103327 -1.3508059 5.2085648 -2.4074032 -0.73352027 0.9473233 1.1561441 2.778412 2.0649426 1.3661232 -5.0018067 -0.38305596 3.9727917 -4.352816 3.6221159 5.441925 -3.2929437 1.0397466 1.9534839 1.7327791 -5.424212 0.9484689 5.95704 1.3462173 -2.0672882 -1.8208427 5.1218033 2.066868 -3.8561163 -0.6120683 -0.1394917 2.5913134 7.721991 -6.192512 -0.9333342 1.5653535 -3.2659833 2.1410844 4.1384974 -1.3255036 -9.182463 2.3215315 -0.5428722 2.5869977 4.6597795 1.9859734 2.7118616 -4.453924 -2.8294997 -0.34384942 -1.4105874 -2.4360647 4.6737814 -1.0612104 7.838765 1.994724 -1.0737495 -0.02639043 0.5386117 2.6115906 3.2801375 -2.0239062 0.015390262 -0.18266016 5.409819 3.55537 -4.035541 -1.8669422 0.9103957 -1.5083876 -5.5353394 -0.17438683 3.256554 -1.0054067 -2.0276468 1.5334111 1.6156912 1.7651213 2.6571157 1.0400475 0.4971063 -1.2220229 -1.8943112 1.2491949 2.7083364 -0.43285304 -0.21117358 -1.0800152 1.8353405 -1.9385134 3.2901654 2.280767 2.5831392 -0.577716 -1.9401225 -0.83867604 2.81091 1.6843731 1.334528 1.9710686 -0.27136895 0.44086856 0.7999444 1.8101939 -2.007854 3.3012705 1.7540072 -2.7057385 1.9995053 -3.6509752 -1.7569777 1.2954521 -5.912236 -1.3698951 2.2279618 0.573718 -1.287419 -0.25144765 2.3821108 5.409185 -0.09556827 -1.434665 0.32180122 -1.3834203 -0.58386445 1.2193915 -2.4116848 -1.9076475 0.15714402 -2.740925 -0.4875744 -1.2341588 3.920508 0.046004616 -0.71971434 -0.8735531 -2.0160174 2.276197 1.8644465 4.026955 2.2446363 1.8810204 -1.5554019 -1.6694736 1.4101002 -3.7254312 -0.302648 -0.75108343 -0.5883224 -3.470061 -1.6424917 1.9863293 -2.4923468 0.39213443 0.3159436 0.6415829 2.4756455 0.4569198 2.3312721 -1.8287268 -2.4749074 2.8554914 7.6018333 1.1745565 1.5443053 0.7167054 1.8489923 0.273708 -4.7675486 -2.7778995 -3.143052 3.9041471 6.3551865 -2.5031376 1.2120929 0.87811667 5.1231594 0.2646544 1.5355031 -0.21627648 6.512777 -4.481862 0.6795898 -4.746988 -1.5200598 -0.95661426 2.3397264 3.327079	Guaiacylglycerol is a compound made up of a guaiacyl core with an alpha-glyceryl substituent para to the aromatic hydroxy group. It is an aromatic alcohol, a tetrol and a member of guaiacols. It derives from a glycerol.
24778957	7.601511 11.417921 5.327892 -15.327581 7.9593916 -12.1445675 -6.1794763 13.412732 -11.14624 8.684408 16.37735 -17.781746 4.5249715 -3.0056078 -2.7830215 -11.063032 -3.3349998 13.967177 -24.69177 -0.6096511 -11.469235 -9.626035 -0.14405343 -27.11071 -9.500982 17.805737 -0.65033084 22.499113 -14.274817 -14.879731 1.3371127 -12.263883 -3.929579 12.387949 18.375793 14.347705 -10.703555 34.868896 -4.2226915 15.363006 -6.739275 -19.439976 -4.149134 -7.9684258 -25.16631 1.337111 -2.1874173 5.661748 -1.7648802 11.022679 19.557852 6.418428 15.692548 10.304121 14.034067 -18.861526 2.740741 -3.9029753 -1.6134722 -9.291274 -3.1444037 -25.015936 3.4931307 28.663671 13.0004 3.2210386 -0.22759232 -4.7428207 11.582321 -7.0391417 -0.8260335 -2.2616181 -12.501848 15.086414 -3.6455166 3.5692935 -7.7757936 14.232698 4.3004003 6.3252454 -14.76277 -3.3052704 0.25513542 15.044286 3.6071348 -0.38110214 10.688805 9.126647 29.244581 -13.843367 3.5558248 14.3036995 16.112255 -4.372473 -2.1469216 -1.2392617 8.596501 -1.3520626 14.834012 17.418297 13.727695 11.451835 -10.169388 -1.2427793 -24.643797 10.705642 4.864236 -2.2035532 10.720743 24.581768 -13.101881 10.739743 -22.041283 -3.7350774 6.4178023 4.935446 -5.4081106 8.210799 14.282969 20.34364 29.600557 6.4067316 -16.70366 -0.47706017 10.412962 -41.997055 21.319498 28.974289 3.552657 19.135357 26.479137 -17.660175 -10.542856 10.667378 17.544678 -3.3827422 12.308695 7.1525826 32.451187 1.5182403 -15.893152 3.547795 0.4447123 10.440907 28.35261 -35.680336 -8.731071 28.361223 -21.129236 2.72609 9.133393 0.59708446 -20.220798 5.306071 -13.006356 11.117495 12.515363 26.61735 37.04004 -2.8722231 -23.441372 8.716179 -15.648368 -17.796362 20.185324 0.55227685 13.282832 24.262955 -12.478105 18.51616 14.47626 23.477942 -2.5070844 3.8487306 -5.5934916 -2.2586122 36.423122 11.121322 -26.260073 -29.241335 3.1926374 4.9515224 -11.874427 -1.9461896 16.947605 10.696344 -7.366122 3.2779338 10.8955 19.502996 8.235774 33.087772 -5.3556666 -2.9541464 -1.2145154 2.0649493 3.1363838 16.392973 10.277174 4.769795 -18.41307 -3.0572574 8.2753725 7.749347 7.5163784 -14.580439 2.1388593 -0.21582636 2.513265 4.0658174 -12.059484 -2.8643136 10.597373 -21.02955 -2.0402257 -1.1622975 -13.800829 -1.4844327 24.538977 -7.5363536 -8.519115 14.776136 -13.690239 9.728729 -41.762123 2.4856837 -13.266579 -0.19355065 -12.397285 15.672745 4.4958544 7.8352156 -12.62854 -13.609346 4.4356365 2.0291157 28.752403 -1.126918 -12.480015 0.8581817 -2.15545 -5.2332788 8.710743 -8.288584 8.500895 7.619028 4.7997427 -4.2461786 -7.201016 18.289108 12.061044 0.3746252 -0.7323901 2.702814 3.847053 -5.581257 13.617711 -18.322678 -15.662263 -11.203228 6.492206 -13.546397 -1.219822 -12.542456 18.131334 -0.8921248 1.5672115 -15.229539 17.504463 -8.241773 -13.395477 -7.1183376 7.075499 4.9385743 4.9519653 28.283417 -8.963447 -13.164923 16.981556 -10.429162 -9.06471 -4.0764165 -10.495163 -4.9718246 19.80614 9.759561 6.6974635 -5.642597 13.568985 11.298739 20.970257 7.7048016 14.306256 -2.828595 12.522575 -16.764097 8.057759 3.262883 9.936918 13.507499	1-[(9Z)-octadecenoyl]-2-tetracosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and tetracosanoyl respectively. It derives from a tetracosanoic acid and an oleic acid.
6076	1.6454165 10.256587 -2.4345434 -0.18816254 3.0485945 -12.198029 -9.548795 5.0772805 7.1429486 4.987886 5.9627085 -9.136637 -4.868059 12.78644 4.7722144 -2.7654223 2.5395203 -1.2471578 -16.881556 4.9206285 -6.466243 -5.5187874 -15.739267 -2.212397 -7.476378 2.234851 -3.7027113 4.8130817 3.6314638 -6.7334814 5.5198765 -0.24823046 4.4398136 5.6205378 12.76632 -2.078298 1.6006916 5.754174 3.1142313 -7.460953 -7.461734 0.36123964 0.033990532 0.5048256 -6.2620244 -1.7049861 4.1892924 -0.10049675 -1.5060325 5.320402 8.592032 -4.5972934 5.909648 5.520168 5.886369 -1.221724 -2.146029 -0.66119725 -5.4232583 -3.2035694 2.3949904 -5.0737543 1.9037975 5.7958946 -5.184358 -2.038191 2.761469 4.0930243 -0.41231772 -0.46387962 0.86231446 -1.5391176 -4.1596284 -0.056368195 -0.13005874 2.6005118 -6.5901394 5.5010104 3.8110595 2.3932965 -3.1146762 -5.090882 3.5105765 6.3321867 -3.1390724 -0.867344 7.4055133 -0.36501402 4.06875 -6.233702 -0.79479724 -3.8520665 1.8347883 -3.3965335 -5.8842173 -2.1368523 3.442608 -2.6711295 -0.86009353 -2.472446 3.2069273 0.48471087 -9.956932 0.23651995 8.041935 1.5161612 4.8079195 2.0943997 1.2249233 4.074283 -4.409073 0.9922765 0.7108259 -4.057421 12.698224 -4.5499907 -1.7395285 1.3609227 13.607951 7.2243876 7.8135552 -0.3728356 -12.7723675 -1.2893016 8.540889 -9.014555 14.492508 4.201001 -4.208483 6.359052 -1.5647486 4.182001 -8.666081 7.5651183 16.812593 1.9904187 5.7251697 -1.6465034 9.789702 10.1349745 5.425146 -4.019884 7.536875 7.4548616 7.9022765 -0.5003936 -3.4922822 12.56824 -13.178711 -2.1551557 7.3419323 0.4179856 -11.245899 -0.3587183 -0.30567837 0.15870656 10.089741 6.135785 5.916127 -4.759763 -4.503627 -1.9099559 -9.573465 -2.3345869 3.4314823 -7.3961177 17.422726 4.5570865 -4.210162 -3.4484963 1.0838869 -2.4332674 8.468245 -6.547162 1.5749336 -0.7116945 3.5184517 -0.9835183 3.4242864 5.1964006 -4.599547 -0.035293203 -1.6039858 -3.869904 6.337269 -1.6454265 0.6577706 -4.540237 2.3298173 -5.1137643 10.544063 -2.5318415 -3.345463 1.1954415 -4.6889133 2.6632016 -2.8226025 -4.9257126 2.3538175 -1.4029107 3.6913354 -1.8769562 3.2449055 9.008556 4.62078 0.6961524 3.0362926 -6.9076076 5.723902 3.9090977 2.5810032 2.2950327 -0.6197834 4.398884 -1.1001658 7.9922667 4.3812795 5.2253165 0.10007673 -4.6401296 0.7903955 -16.030067 -4.3232203 1.7740703 -3.21328 -6.3201003 -2.2504275 -6.930735 2.413875 -3.730465 -1.7925268 2.5659811 1.598034 4.2290144 0.03435134 0.87511945 5.0125766 1.5723994 -2.4252768 -2.6514823 1.999171 -9.866199 -8.649318 0.5358597 3.9432452 -1.1818649 4.2424493 -3.8619356 -4.059557 -5.4703197 8.684991 4.394125 4.6960425 4.041944 2.7383392 6.814392 1.3495488 -11.768057 -5.99633 -3.854099 -5.0637183 -2.09042 -0.7432134 3.7237144 -2.5655901 -3.9020371 0.6122408 2.0815988 3.1214595 2.3535457 0.7980038 2.4784577 4.3201385 1.0044568 13.960695 1.0006989 6.0375686 -0.6362345 -3.301276 3.737328 0.8423708 -4.949383 0.29020855 1.9332937 3.496446 -8.01399 -6.931367 -6.8740883 2.5999103 -3.0286195 3.5543644 -0.8309345 9.114581 -4.290014 2.0222664 -7.6454806 -0.13346449 -1.6347239 0.61365026 0.26526552	3',5'-cyclic AMP is a 3',5'-cyclic purine nucleotide having having adenine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an adenyl ribonucleotide and a 3',5'-cyclic purine nucleotide. It is a conjugate acid of a 3',5'-cyclic AMP(1-).
56680032	-6.4133086 4.2657294 1.5008774 -0.858216 -0.28555503 -12.217844 -7.706783 -4.277361 1.4254885 3.2446065 11.474998 -11.669485 -2.2342849 18.85764 10.131246 2.304948 6.4895062 -1.9402504 -18.90179 12.211394 -2.239299 -6.147617 0.44584504 -7.64731 -4.1728573 1.9959657 -1.7910507 14.195815 -0.46032402 -1.41653 6.438381 -3.7319236 5.978298 8.42561 4.9190774 4.5726786 -1.9126031 5.5255694 0.20498633 -4.6846967 -2.909709 5.5064073 -3.4791315 -8.360394 5.8753805 -11.819118 7.344751 -6.9120193 5.9522476 10.80928 7.1918983 -6.2364917 7.644977 3.1900277 4.4193654 2.553407 -6.3944297 -1.2366012 -6.349333 -5.1933227 -5.0594325 -4.5123115 -5.471868 8.741917 2.0821316 -9.5537615 3.3249125 1.4909427 1.6627111 1.4788456 2.0238209 1.5976735 -1.763871 3.7186537 -1.3012519 -4.157493 -13.629935 16.429344 8.346036 8.014453 -1.6909254 -7.0518355 -2.1181436 -0.73278517 4.2900352 -2.337659 -3.1744986 -5.9159036 16.627863 -4.465188 -4.0530195 -4.7092566 3.7494817 -0.95511246 3.942127 2.9353213 4.306634 2.2836955 -0.016520292 -2.5185478 3.2332044 -10.607949 -10.712126 -3.7959611 5.6350613 6.266704 0.054736767 -10.437809 5.2798986 3.6274624 -5.733951 -1.1104466 -5.1644197 -2.3563454 12.436471 -5.337472 -0.12994058 0.4125544 3.0605042 4.280374 9.526822 1.9518878 -5.24705 0.49244022 11.0266695 -16.806526 11.597928 6.395802 -10.774826 5.554364 2.3365335 2.0262024 -12.763199 5.8373704 15.310545 7.8502097 1.5325769 -0.35785806 8.465708 11.821981 -8.403081 -2.176063 -3.2722063 3.9718473 14.758364 -12.225487 -3.9165845 3.9485817 -9.782811 5.5059485 9.706066 -0.73318434 -18.604605 4.412478 -3.3037612 8.761762 12.31126 2.5357263 8.256416 -10.492725 -13.405279 0.17398018 -3.8988326 -3.4767807 12.8145 -4.600541 15.947212 10.643642 -7.0199165 -2.9116561 3.9208999 5.008734 7.5898724 -3.6044273 3.446377 -2.4941466 7.240453 9.141704 -6.112048 0.95012474 1.2230084 1.1336608 -10.29512 -5.706946 6.3904514 -5.3944273 -5.0230303 0.4955902 2.3931427 3.4098141 1.4804053 -1.9046614 3.1589162 1.0539366 -5.133631 2.7347324 3.9596498 -5.2939363 1.9995476 0.35158616 6.2519965 -3.9506297 6.0297084 7.610489 3.9717968 -1.3079852 -4.950904 -0.92731005 3.557704 5.773539 -3.494862 3.4442883 -1.9949185 -6.7461934 2.5226905 2.68188 0.071168296 7.308913 2.1570349 -4.5825176 6.697069 -9.7201395 -5.609781 3.4155743 -8.656795 -6.915027 5.3788557 -1.6583633 -0.052896243 -3.4711614 6.2048206 11.568219 0.19921777 -3.364744 -2.8721561 1.3747005 -0.9834106 1.3076895 -5.207603 -3.7214615 -0.40887162 -5.314508 -3.1148655 -1.8024617 4.174216 0.4696156 2.545263 -1.7425995 -2.0728774 0.5602449 -0.4922731 7.271752 5.9192266 1.0078003 -1.4130286 -0.8505247 0.8765471 -10.666699 -2.1523132 -3.1341836 -5.138275 -8.672412 -3.5037594 4.560484 -5.995754 -0.8884796 -2.4509068 1.8570181 0.3509581 4.6106176 1.7344172 -5.781632 1.9640247 7.762082 14.529047 0.1295482 6.086399 3.8523123 6.5284696 0.6048219 -12.870504 -6.5495276 -11.346747 7.3855505 11.606255 -8.063272 4.52497 -1.3168669 10.231271 -0.46025312 0.4838414 0.6702831 14.5821705 -5.060096 5.3111143 -8.803281 -1.7167475 -3.9182444 4.0285306 10.519018	(+)-(7R,7'R,8S,8'S)-4'-hydroxy-3,3',4,5,5'-pentamethoxy-7,7'-epoxylignan-9,9'-diol is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a member of methoxybenzenes, a member of phenols and a primary alcohol.
49867164	0.15598431 2.3766458 -1.5340068 -0.876449 -1.4352285 -0.7276325 -0.41786927 1.5607185 -0.63341516 1.3274562 0.8887967 -2.0420578 0.9545343 1.1956904 0.6605844 -1.2900001 0.9482301 0.012649257 -2.7791414 1.8961724 -2.1109757 -1.3436868 -1.3126595 -2.4445508 -1.3336152 0.6864109 -0.62236637 1.4002856 -0.45954952 -2.8004472 -0.92694414 -0.03378652 1.9418551 2.7327385 1.3923535 1.4580662 0.5984149 1.6000842 1.5637014 0.8524424 -1.7320856 0.38053438 0.5222254 -0.6673101 -1.9258002 0.046989374 1.8425258 -1.0317343 -1.1782761 0.6936499 1.9648739 -0.28616747 1.4531822 2.4569304 1.0190474 1.2194142 -0.13659322 -1.2617657 -0.9723786 -0.57532775 0.6331378 -1.4184501 0.3686258 2.1331177 -1.9767543 0.38649052 0.11144189 0.70591414 -0.06867932 0.8821397 0.14999199 1.492843 -1.706986 -1.3776981 -0.38710517 -0.39171618 -1.5535424 1.6678631 1.8562318 1.7782646 -0.113014124 -2.1779826 1.3347797 2.1756258 0.3372243 -0.6189614 -0.30701324 0.32479322 1.8060945 -1.9157351 -0.95380104 -1.2338223 0.3116215 0.064089954 -0.33877105 1.0760202 0.29320276 -1.4068785 -0.94933474 -0.59328383 0.46243197 -2.1193814 -2.1012707 -1.697716 1.0636376 -0.3036107 -0.25311026 -0.24293712 -0.53784806 2.1862786 -0.5008848 0.22876365 -1.6284391 -1.4510978 0.6781589 -0.6051189 1.4099491 0.60849315 1.3583349 2.3208594 0.33479074 -0.39812282 -2.7501507 -0.77244294 1.531189 -1.7156072 2.9622278 1.6905544 0.19352391 1.215264 1.9607811 -0.30786508 -3.1273768 0.86154526 3.2704237 0.4870361 0.7854075 -0.5364126 3.9686453 1.7215034 -0.44617343 0.5589663 -0.46559444 2.523555 2.3285048 -2.6846159 -2.5719113 2.1735146 -2.043939 1.0971819 1.4476221 -0.7871438 -3.8806722 0.27546337 -0.8640408 -0.3620655 2.6751385 1.720755 1.3172611 -2.2795506 -1.6257973 -0.05308822 -2.306238 -0.09100899 0.10390842 -2.8448336 4.360381 1.1959349 -0.5593223 0.7641082 -0.21798006 -0.8429123 2.6847398 -0.1623371 0.8497923 -0.05249332 1.6808357 0.68877286 0.008517601 0.5838074 1.7372415 -1.2034549 -1.537963 -0.22531134 2.288727 0.51881737 -2.470598 1.2930815 -0.07731331 0.2563889 4.217998 1.55072 0.47251314 -1.5416313 -0.78768337 0.25404337 1.180537 0.18608966 1.2475518 -0.7525517 -0.1474444 -1.3203585 0.8343748 2.106149 -0.59003156 0.7963602 0.7251526 -1.1954303 1.4443167 2.0865934 0.53084147 3.019618 2.5102558 0.5643999 3.9315414 0.7870364 -1.5756086 -0.040725976 0.9859613 0.6507198 1.1003346 -3.092601 -1.699408 1.2863044 -3.4767892 -0.30497214 1.3068234 -0.9272823 0.10699464 -0.59485185 0.16124317 2.1178083 0.65784824 -1.2149104 0.43233785 0.6924695 0.6361971 0.98367405 0.13065587 -0.34734803 0.6771836 -2.7032695 -2.777462 1.075083 -0.75245583 -2.3478658 1.7228065 0.3467059 -2.0432568 -1.2363802 2.5742319 0.77945656 1.0828838 0.41333893 -0.53517216 0.47300613 2.4847445 -2.0786722 -0.27996305 -2.8644087 -0.91709757 -1.6088902 -2.0577023 1.4008894 -2.6368349 -0.49772152 -0.0035916697 -1.0584048 1.1237068 0.26195216 -1.3938137 1.3521161 1.6875479 2.8492477 2.6466084 -1.9997673 -0.050041154 0.29981065 -1.8864748 -1.7969637 -1.9599388 -0.92635024 0.24744603 0.9004706 1.5875676 -2.1458638 -0.34226623 0.31532437 1.4190773 -0.76693666 2.5195267 -1.2723521 1.9669385 -1.3631583 0.4683801 -1.7444077 1.5557001 0.18823919 1.1289394 1.1071771	2H-imidazol-4-ylacetic acid is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2H-imidazol-4-yl group. It has a role as a metabolite. It is a member of imidazoles and a monocarboxylic acid. It derives from an acetic acid. It is a tautomer of an imidazol-5-ylacetic acid and an imidazol-4-ylacetic acid.
139610	-0.2644884 0.3679061 -0.56272566 0.12417208 -0.7977257 0.37362334 0.121779114 0.4195282 -1.3439304 1.1311761 0.8991788 -0.74221015 0.6962389 -0.40812725 0.6398589 -0.8803008 -0.21338302 -0.45272303 -1.5439634 0.93654025 -0.9556389 0.07388933 -0.99377537 -0.6063212 -0.4314752 0.917022 0.12663788 0.68232024 -0.13779773 -1.7346363 -1.004304 -0.34106877 0.061053954 1.5145836 0.7562053 -0.008316144 -0.20252648 0.12587583 1.0013279 0.15696034 -0.45734775 -0.37071314 0.41517973 0.46068278 -1.0051425 -0.025176935 1.0592024 -1.0164781 -1.0877076 -0.26028344 0.9995817 -0.022896312 0.3426209 0.37657166 0.7329312 0.22763845 -0.2366507 -0.799185 -0.1458539 -0.23249927 0.08639498 -0.021996684 -0.031697735 0.5898734 -1.3879015 0.6199672 0.32671985 0.34990388 -0.615012 0.2171143 0.10996008 0.79818636 -0.39601457 -0.16967502 -0.28291026 0.03950815 -0.53938156 -0.2384696 0.018987283 0.8618934 -0.49064165 -0.053383503 -0.07681186 0.89270985 0.22868933 -0.40210313 -0.45290503 -0.087499544 0.37889123 -0.11030936 -0.29346645 -0.3322463 0.200187 0.33164367 -0.26134616 0.030792207 0.4245578 -1.1914105 -0.4185178 0.05774468 -0.07685439 0.44641128 0.034243755 0.47084248 0.43548286 -0.4454081 0.3421377 0.07784278 -0.4777627 1.0242658 -0.37445647 0.005377054 -0.39636183 0.4108033 -0.584222 0.5589224 0.34387428 -0.08985824 0.04876923 0.6296881 -0.598631 -0.72032 -0.07134444 0.21069494 -0.45126832 -0.4981106 1.1511662 0.7403412 0.14623284 0.44089618 1.5387384 -0.6394446 -0.84280646 1.0867405 0.3947259 -0.26604092 0.15398282 -0.2096833 0.50470877 0.7439805 0.29603684 0.42223024 0.4609992 0.8166578 1.3959714 -0.3304805 -1.0477767 1.0319022 -0.26908648 -0.07612593 0.65717435 0.104281105 -0.21726404 -0.057596162 -0.5181997 -0.064355254 -0.13879061 0.10417441 -0.17153561 -0.9300032 -0.39317265 -0.25108716 -0.47918126 0.2928722 0.3604892 -1.3906727 0.96719646 1.0398833 -0.7563125 0.25481886 -0.48699388 -0.47745696 0.33908722 0.22188935 0.6723377 0.15291543 0.7842416 -0.16277632 -0.058238477 -0.4093783 0.7221048 -0.099408686 -0.115872346 -0.03327921 0.26406097 0.9948988 -1.0500164 0.06696662 -0.12597159 0.2541986 1.2705711 0.8017609 0.24678062 -0.4721869 -0.069780886 0.3157833 0.31937796 0.16594861 0.94822186 -0.058603585 0.3117875 -1.1288881 0.477759 0.8575308 -0.059400134 0.33740503 -0.034312256 -0.84268874 0.16961917 0.12123019 -0.3564473 1.0432746 0.7717269 0.40048066 1.5846707 0.61950344 -0.89430183 0.968977 -0.19461298 0.9722816 0.69172347 -1.0459334 -0.020017058 0.027355567 -1.3905522 0.23734109 -0.19376922 -0.7211494 -0.1552778 0.22073434 0.712204 1.0662775 -0.181433 0.20168853 0.16649863 0.45980337 -0.02773045 0.7119733 0.41488832 0.04848726 0.5790339 -1.2539592 -0.7323696 0.1871178 -0.81491095 -0.39208007 1.31883 -0.3388573 -1.1598201 -0.1862912 0.8365645 -0.13110527 1.5666523 0.7184862 0.07011603 0.6049458 0.25463915 -0.82340175 -0.21248153 -0.56081086 0.21629274 -0.022996426 -1.1922588 0.13127868 0.21402088 -0.2546367 0.7520916 0.036081076 1.2621845 0.23352934 -0.6401042 -0.018031605 0.60135686 0.78237283 0.7544343 -0.8031295 0.4615909 0.35432452 -0.078582406 -0.96105033 0.48814702 -0.49404836 -0.34299672 0.36469787 1.0404443 -0.347964 -0.59825134 0.6297496 0.30128396 0.7527068 0.8897634 -0.61433244 0.37135226 -0.6640974 0.7517227 -0.36999905 0.11574671 0.58565396 0.52701104 -0.44258237	Thionylimide is an imide in which an imino group and an oxo group are both attached to an atom of sulfur.
44512558	-2.574652 8.347035 4.683414 -1.6161506 -0.31127104 -19.877934 1.7170818 0.12041805 10.213329 2.581935 -0.21556492 -6.5455847 -8.649151 6.8619695 3.2873921 -1.6459944 4.2044177 -6.766464 -23.933641 11.272098 -6.228597 -13.8071375 -9.233973 -6.365564 -9.28734 2.4558332 1.9291638 5.4982524 1.2037377 -6.0363507 1.6472337 -2.2314932 3.1260347 8.572482 16.149471 1.6769999 -4.335405 9.900382 1.9786901 1.3526542 -10.817465 2.7692611 -2.4046218 0.5678594 -4.1463633 0.52824724 -0.38116086 6.2103553 -1.3179832 19.256414 7.0855107 -1.596576 7.5832367 0.4385872 13.600296 0.56337476 -2.4855568 8.111574 -2.733494 -2.2176352 2.3839006 -7.7957606 1.9519949 6.33541 -6.1914697 0.58196855 4.320893 3.7864823 -0.7296 -6.976887 1.3734322 5.8366685 -7.701605 4.2265325 -0.36081153 -5.294635 -14.063628 11.019549 -2.4141822 2.9808404 -8.498863 -7.399094 -4.3051176 2.812614 4.7591925 -2.613723 7.6219606 4.192702 8.065917 -3.2423058 -0.975183 -2.1401396 -0.18796664 2.9512322 -0.57653415 -3.2585392 7.218684 2.8086276 -1.1447445 -2.9451778 8.472561 -0.014327981 -12.394592 -2.019125 6.931564 3.138039 -0.93576145 3.1814678 1.4717075 3.194889 -5.90703 3.3364053 3.2372293 -2.694264 12.675642 -8.437995 -4.3237505 4.7803106 9.329498 7.103237 8.946665 2.9302723 -12.179802 -3.7368538 3.7231238 -17.458761 14.419952 9.022783 -11.873114 6.592291 0.44779587 3.9288805 -10.336186 12.915887 20.79625 4.477822 4.8839145 -2.151 15.838388 11.000842 -7.9935613 0.94051987 3.8277972 4.284512 22.203209 -8.310138 -8.051734 14.751253 -11.088782 3.1519299 9.53953 2.8258796 -10.088779 3.473625 -0.13140668 7.4630456 17.039137 9.207507 17.690224 -4.4788814 -16.520987 1.1904945 -6.6558557 -2.3132532 4.7986646 -3.4478705 27.296669 6.6968226 -8.031661 1.063216 6.8657947 9.999462 7.6834173 -3.0838075 -2.6590185 1.2383665 13.923644 11.402427 -4.094858 -2.6244948 -8.276093 0.25879377 -10.826901 0.90403444 3.1045542 -2.267216 3.322365 -7.4912653 3.0397186 -0.8405057 8.006506 6.2182913 2.698206 4.428636 0.16708148 7.060967 2.4315228 1.9526457 1.9760413 0.7356387 -0.7873777 -0.30765563 5.6075544 12.107472 4.8813195 -1.6182557 -2.5607412 -0.045199946 0.33251768 7.8377714 2.861805 -2.2479727 -7.8710623 -3.7109003 -3.9712293 6.9803033 -3.6126707 0.42199576 6.9226394 -6.3483877 -2.6687944 -0.8658438 -1.2354375 9.610571 -5.225125 -8.318948 -9.837493 3.28726 3.215385 3.8236861 1.514024 2.7790813 1.4762635 1.7470281 -2.2957704 0.07713458 11.135787 0.4894181 -12.866056 -5.3575215 -3.516229 -3.0287964 -1.6188899 -1.4834509 9.137984 1.501626 -0.38533926 -6.7992516 -2.983193 -1.4634943 4.400483 3.882057 -5.677199 5.2023406 6.485543 7.0354905 0.83162034 -13.845492 -5.9968925 3.89345 -6.776844 -6.153135 3.1612446 -0.24230297 2.1742253 -3.6637316 8.016779 2.8848298 7.438613 -2.6805243 0.046253428 1.6647806 0.6383028 0.8989773 15.029655 14.886478 -1.2725434 -7.1586413 5.2153835 4.766719 0.41694066 -3.4320688 1.2004273 -0.46627486 9.934557 -7.5947976 -4.967306 -4.2896 11.013746 3.4665403 4.86491 -5.9842668 16.725163 -3.071492 3.603955 -13.287004 -2.6369057 -4.077126 8.37641 4.4207644	2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid is a glycoside consisting of D-glyceric acid having an alpha-D-glucosyl-(1->6)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It is a 3-hydroxy carboxylic acid, a disaccharide derivative and a glycoside. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate.
16682940	-2.1161497 3.1635716 -5.0908904 3.7151647 -5.692842 -2.436243 1.25905 -0.31087404 5.6234646 2.535442 3.5647767 -4.395119 -1.97505 5.101633 1.0183024 -4.637823 3.1305897 -2.3999248 -12.93473 4.90507 -4.0804806 -5.6965055 -8.660748 -0.016449168 -5.9532533 1.0026468 -0.59583277 6.0491605 3.3721309 -3.7462556 4.625184 -5.5795116 6.786808 6.46973 7.5245485 -1.1190466 2.1549954 2.0382965 1.283149 -2.0087447 -4.4399867 1.4953766 -2.852728 -3.2293258 0.5735287 -5.0591974 4.3623786 -5.3417697 -1.7268789 4.2808566 7.0769906 -1.194062 6.7565384 5.1236258 5.7631335 4.27782 -5.8712497 -0.9470801 -2.7608576 -0.6503022 2.1419296 -2.2383423 -1.5704627 5.5294147 -0.7633352 0.5489922 8.119724 7.035495 1.7032323 -1.8468657 -0.95731634 -3.1840734 -4.1017933 -0.23554704 1.9355664 -3.0352457 -6.104623 9.864332 6.8744297 4.9622507 -2.4003358 -4.9248977 1.2651259 2.912836 -0.25682026 -4.912836 2.15099 -2.08135 8.967895 -3.625956 -0.23404253 -2.393911 -1.0986476 -1.431984 -9.226944 1.6909076 7.137862 0.38008237 1.7228119 -2.2775867 3.776972 -5.1367345 -10.176445 0.013431143 9.10646 1.9429897 3.8709035 0.5990433 0.8762002 -1.4335947 -3.4364426 3.2793288 1.4044201 -0.74561024 7.931934 -0.72038805 -3.5362144 -3.601191 7.2755284 3.6720462 2.9248471 -0.86207986 -8.085543 -4.101722 4.525513 -9.352563 8.485128 3.3928115 -4.6682844 4.460135 2.128627 1.8862413 -7.0819197 4.774265 12.10779 2.2309496 8.833693 -1.1586925 4.0625505 7.5712323 1.9845133 -2.7387345 0.44490337 5.6930013 7.6821957 -0.74075454 -2.3285534 6.4442916 -4.814335 -6.9286838 4.287937 -2.4339244 -12.801322 1.4418807 -1.841162 0.69991624 12.267412 0.66579604 -0.7286241 -3.77387 -5.300591 1.2571402 -6.3004303 -0.92820054 7.0891013 -5.043512 14.834582 7.428253 -8.040684 -5.8888106 -0.5446371 2.151303 7.8351154 -1.9920826 -1.3165599 -1.8201641 4.877999 4.376579 0.507329 5.616178 -5.489628 0.19417942 -8.092541 -5.630972 -0.03389465 -0.7321199 -2.1819842 1.9941245 7.4467525 -1.9501392 2.247955 2.448384 0.51106256 5.890264 -1.4270588 2.9054809 6.3095555 -0.7105091 2.0454326 2.6830812 -2.304942 -6.0822678 1.4784983 12.202304 2.9320893 -1.7682431 2.3881824 -4.7423615 1.8484201 3.4425309 1.3314836 0.18603098 2.8343387 -3.9183557 1.6399283 3.4758964 1.2509011 4.7260375 -0.9739634 0.065416776 3.0402164 -13.142922 -3.5333557 4.528118 -5.286719 -7.7272553 -0.12577868 -4.6220503 0.5671986 -2.2382956 6.0979853 5.110776 5.401165 6.479909 -0.96580607 -0.77365065 0.20564795 2.978979 -3.398647 -2.6053538 -0.23138115 -11.036214 -10.132656 2.533831 3.9301655 -2.5560622 3.7839274 -1.0470818 -8.481981 -6.8891397 6.4530983 5.392759 2.9114175 8.652167 -1.4595244 4.8018355 2.3261383 -9.199998 -1.2635957 0.05487761 -2.5967479 -1.9882617 0.8263849 1.2416673 -4.8613935 -2.839427 -0.5288849 1.1183716 4.98831 5.4864902 2.8662765 -4.321062 2.4618962 2.6911123 10.239612 -1.7412128 5.7944584 4.3826747 0.38798356 0.5762303 -9.1565895 -4.6613374 -5.3394775 9.34011 10.227705 -8.456313 -7.713391 -1.2262106 5.1715655 3.054121 -0.5532522 -5.559347 13.174683 -3.490626 3.1667166 -9.911465 1.3203053 -4.1495905 1.1332264 2.9653764	Dipotassium bis[mu-tartrato(4-)]diantimonate(2-) trihydrate is a hydrate that is the trihydrate form of dipotassium bis[mu-tartrato(4-)]diantimonate(2-). It has a role as a schistosomicide drug. It is a hydrate and an antimony coordination entity.
44424482	5.7461424 9.30261 -2.7819285 -2.4760795 -7.276807 -11.29245 -10.8067 -2.4007688 8.310366 11.326175 9.731867 -5.688598 -4.5518923 18.335571 5.372049 0.988814 16.33604 -3.025682 -17.743103 11.114583 -5.3967023 -18.847702 -17.672009 1.7412347 -13.509876 -0.44338247 -2.0690913 19.676355 1.5617104 -8.195787 5.3634768 -1.9366571 -0.5822167 8.575215 16.383146 -0.05700329 -2.0357764 11.367604 -6.8220696 -2.8432505 -10.304964 9.808055 16.527819 -3.1239867 1.9707026 -8.317313 3.224373 -4.8024926 -4.5084453 8.581137 10.865139 -10.271453 8.833584 -1.0878023 5.2233 10.6684885 -4.577313 9.220673 -5.2213964 -0.44438446 10.950174 -10.359994 -7.022091 18.96992 -5.1779423 -3.5359895 6.772913 6.432796 3.529648 -5.130571 -7.0920787 0.3333545 -7.8888836 1.9318864 8.005427 -5.2667375 -7.027255 18.810482 6.639026 9.3933735 -8.005689 -4.009018 1.885472 11.340188 2.8253078 -12.187941 7.4908323 -6.9879193 20.06074 -7.532652 3.0989897 -0.42954874 -4.2259016 1.670019 -8.553293 6.4991865 1.7705758 1.5725956 -5.0629935 -5.701211 3.5854094 -14.071235 -14.68853 -1.4689524 12.326604 7.6911097 -5.043845 -14.502217 -6.803153 10.484525 -10.669016 4.807772 6.094387 -0.55391014 17.172321 -7.5904717 -3.8331883 -0.672406 10.340403 9.093553 3.1276753 4.8804564 -8.01211 -3.2566032 13.3260355 -21.347527 15.351086 7.8982353 -7.9546895 13.090227 3.2344608 5.5127606 -16.602354 8.227874 19.188702 6.7721477 8.858328 3.8172603 13.366511 13.705839 -3.9545414 -0.71929824 -1.2272409 5.4144835 4.4194384 -9.269304 -8.823983 9.673576 -8.326437 -2.7928636 -2.4524207 -1.2871506 -10.736453 3.8656695 5.277405 1.5264568 10.861786 6.9819303 9.952651 -5.7665753 -12.307035 1.5063603 -9.444599 -5.229982 -9.887655 -3.4670422 20.01958 5.7434325 -14.796621 -5.182883 3.8650467 7.447402 5.222986 0.41313145 -5.075732 -3.1808524 3.2313592 12.168911 -2.4933906 5.5872235 -6.827038 7.133065 -15.847057 -2.4637377 5.4377728 -0.25506568 -6.8533897 2.2097275 4.345823 1.1584326 10.839693 4.6390033 5.466383 -3.229972 5.7418256 1.8960552 12.54005 -1.7800485 3.6419878 6.334565 2.3101609 -0.8151347 5.3047037 14.5222025 9.622647 6.8374033 7.618693 -1.703861 4.328973 10.4874115 1.8748459 -4.030512 -7.7640452 -12.279976 1.5672998 4.066884 1.707276 -4.412796 -2.0282936 2.0108237 5.8567796 -9.209741 -5.5448904 2.3868446 -0.97007734 -10.908059 -3.7060487 2.1704938 3.5113459 5.2954373 1.1491735 0.8186513 9.526966 -2.1738207 2.6277878 5.0238643 3.3215451 2.193407 -6.9037294 -13.09405 -6.5120254 -3.3907187 -10.147912 4.6073685 -3.3799999 -6.0221095 1.1549001 4.1427712 -7.330304 -10.792286 5.374044 2.1478887 -2.4746854 4.368269 0.24706545 9.670405 4.7876735 -6.297452 1.4610306 2.343622 -11.652111 -0.23059255 -4.6787724 0.53232753 -7.455504 -9.192578 0.21227974 -1.3130594 6.291001 -0.7556332 0.537579 -3.071514 -4.658154 10.357408 14.967341 -2.188314 -1.6082822 0.51664114 -3.6276891 -5.031265 -16.200844 -6.1128163 -2.0303023 8.21478 2.6126 -12.994533 -15.687522 -2.5068276 11.89638 4.5820074 4.5450664 -4.5601544 22.74092 1.2412436 -2.8388116 -19.621569 3.2988117 -6.2037024 1.3746113 10.962824	Elaeodendroside G is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butenolide, a cyclic ether, an organic heterohexacyclic compound and a steroid lactone.
24778719	7.5386577 12.918915 4.942623 -12.65303 5.4783053 -11.564947 -7.5838137 9.35837 -11.9967165 9.761685 19.176044 -14.680977 5.8337708 0.33301958 -0.5181892 -9.58187 0.66346335 12.222582 -23.967863 1.4884138 -8.03718 -7.8938985 0.12403527 -21.325796 -10.323928 13.865812 -0.05439264 21.673267 -12.282743 -14.313856 0.5070903 -11.535818 -5.5853124 10.256866 19.932737 13.681415 -6.513966 28.637638 -2.347655 12.649773 -3.9893527 -16.848204 -4.795345 -7.536662 -21.872595 3.027388 0.09764379 4.1113887 -2.616176 8.469504 18.650225 6.430047 14.937198 9.064189 11.944946 -15.702878 1.0989217 -2.372137 -2.386088 -9.166811 -1.4182727 -21.70723 2.8454096 25.426754 9.298009 3.663026 1.8631209 -4.077204 11.555285 -9.959337 1.518293 -1.3838919 -11.693459 11.106695 -2.7686214 5.0367937 -9.069634 14.198357 5.511665 6.8602204 -11.514783 -1.5846949 1.0961813 15.300941 3.2035632 -0.71465605 7.499376 6.884486 25.651453 -13.468863 2.519319 10.474292 15.378458 -4.5804935 -3.9259038 -0.38121328 7.4265156 -0.68770367 11.709805 13.176561 11.729642 8.35186 -9.13067 -1.5641088 -21.794079 9.205429 3.0316253 -3.1280859 9.700434 21.450682 -12.099661 6.1153193 -21.51325 -4.9888487 4.959602 7.016691 -8.277732 9.319958 13.048928 17.243994 27.655481 3.5128398 -9.673409 0.21198104 12.172547 -40.054157 21.095026 27.801708 0.043797046 19.981718 22.694744 -15.496076 -10.340715 9.311007 16.828072 -3.2182946 10.08134 4.800996 28.372517 4.6741266 -11.97205 2.3559813 1.3973799 8.939736 24.647665 -31.854538 -6.4352407 25.07094 -18.635292 1.4398239 6.239317 0.02311413 -20.459076 4.1795096 -9.853976 8.921489 8.335112 23.020428 33.15139 -4.4295425 -21.604202 9.708159 -11.971172 -14.736162 19.068834 -0.20964132 10.666378 21.895786 -11.1570015 15.753871 11.702558 20.833641 -1.517448 5.0654798 -3.7833211 -0.35359144 32.28489 9.208728 -20.115953 -22.070616 2.3861911 5.1547394 -10.726286 -2.7801948 15.244768 8.073196 -7.5630994 2.1571639 8.881346 15.758669 7.4705253 28.887735 -2.1506543 -3.3104131 0.8280473 3.4946287 5.8485727 13.133274 8.8318405 4.8330297 -13.104485 -1.4922228 6.8022428 5.305128 8.044015 -10.396722 1.8294828 -2.7357 3.8411882 2.8179524 -10.697045 -1.0567348 9.939237 -18.277325 -0.521199 -1.5610199 -7.5466723 -3.7657902 20.927933 -6.7435093 -7.921769 15.179992 -12.826374 8.159678 -35.963844 3.37116 -13.527066 -1.1149117 -9.683315 12.144959 7.473811 7.3307714 -8.8075285 -13.214362 5.6111145 1.8754349 25.36379 -2.93391 -13.548656 -3.1491466 -2.3065667 -2.9207003 7.2070613 -7.472925 6.2079387 6.8313313 1.6104298 -1.8504786 -6.1427283 18.449234 11.978866 2.4182131 -0.29359508 1.8057014 5.1149607 -6.077915 13.901989 -13.730171 -14.526236 -10.503973 8.026702 -11.4796715 -2.7333856 -11.396838 15.355281 0.4327792 4.415241 -11.7912035 16.08759 -7.1754193 -11.411899 -5.0100713 6.0094953 4.2176986 4.1539645 26.054195 -6.030116 -8.999283 15.369995 -9.025844 -8.331934 -0.027722498 -9.911894 -1.4928771 17.21726 10.573543 6.325899 -7.942445 12.05245 10.329906 17.297588 6.6209784 13.058352 -3.8176754 12.030353 -12.488159 4.369861 4.2140174 6.9661407 10.424798	1-hexadecanoyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:3 in which the acyl group specified at positions 1 and 2 are hexadecanoyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It derives from a hexadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.
54743932	3.9197235 3.6220236 2.1898053 -4.770333 -4.350288 -7.6446614 -2.911693 2.4863143 -4.0880947 4.534423 8.095231 -3.2843027 4.453007 -1.4337014 0.71509373 -4.380711 2.9962027 0.30333245 -5.9847198 3.3586845 -2.5188384 -5.415231 -1.6717706 -6.9089656 -4.5835447 1.2829714 5.766193 8.303761 -3.6929796 -5.8224716 -3.9314005 -2.6784408 -0.09161234 3.2541416 6.516641 3.9905326 2.112362 2.3743663 2.1797829 6.106571 -0.7152001 -0.13522013 0.53513366 -0.901015 -2.009511 3.5737324 -0.27044517 -1.3388888 -3.3137324 -1.7036093 6.1820564 1.5016242 0.52706707 3.6761084 1.6675804 0.68996096 -1.5245614 1.1909224 0.75711054 -1.2513247 2.4614522 -0.6546118 -0.679993 2.3821583 -2.6062179 2.873007 3.0303397 1.6201413 4.52424 -4.107474 5.986139 2.7074997 -6.783502 -2.1826363 -4.4396205 -2.5327938 -7.0711946 1.719285 2.3645704 4.003873 -3.437874 -3.8615136 -1.4126387 3.8124564 1.9424057 -2.1966875 -6.289293 1.1200395 1.2482531 0.5161229 0.25225982 0.8013499 1.8450739 3.2875938 -2.303291 0.28032097 1.1020062 -3.1249712 -4.3140674 0.0018361807 3.7691193 -2.5119038 -3.340945 -2.8992176 -2.160776 1.021604 -2.085018 -1.7777369 1.5742179 2.0621018 -0.27168062 -0.63525677 -5.9388833 -3.3879445 2.4508934 -0.6853184 -1.6624905 4.2565427 2.5876112 4.5384126 5.177337 -3.7803924 3.089744 -2.1554832 2.289277 -5.495316 5.1758747 5.1870866 -2.141696 1.8800011 1.5074604 -2.424017 -6.2789307 2.9933186 3.6430242 0.2863139 0.60259044 -2.4536424 8.536274 2.9572213 1.467001 0.46420443 0.27254766 3.7663953 4.888757 -9.944567 -2.9361277 3.8871355 0.49863815 -1.0223967 -2.1596694 -0.43151987 -3.4922652 -0.15193275 3.3586566 -0.8829 1.1986732 2.6039257 5.033919 -1.8070304 -6.551258 3.913291 2.1371088 -2.8623245 2.3147337 -3.7294729 4.02486 5.9694986 -3.514308 0.2441734 -0.9193282 5.6619062 0.48735464 2.5123134 -1.0343688 0.44880724 5.1504574 3.0669582 0.3532339 -2.6306772 4.3531823 -2.6737552 -6.2769737 -0.46937487 0.7267565 -0.5931275 -6.3319526 1.1301514 -0.83643126 1.3187408 5.1350155 5.3753605 3.294723 -0.68520665 -0.26483166 3.9235246 7.5503306 -1.0241579 2.4345217 0.28407598 -2.5350997 0.6396332 1.0783927 3.4314635 -2.090012 -2.6855602 3.9770968 -2.2508519 4.331133 -0.29201958 -1.0592858 2.1991944 3.040268 -1.8517694 5.7853475 -2.491532 -1.8887492 -4.98645 2.7385616 1.1302793 1.1075363 5.334548 -5.8891435 3.050548 -4.9748354 3.0722065 -1.2321887 2.1422966 -0.8751219 2.1513798 0.8741915 3.5857189 -1.3539361 -1.7785944 0.38602912 -2.7467532 1.2639931 -4.2964845 -3.9786198 -3.2744396 0.25026736 -0.342613 -2.068277 -1.922352 1.0809696 0.12104586 -1.6701331 2.3581133 -2.721318 1.5696986 4.0366282 2.5787365 -1.3394169 1.4142377 -0.9614128 -1.686002 4.9962444 -1.6034211 0.05567041 -3.800224 1.7227654 -4.5178485 -1.5276833 -2.4125748 -2.625691 3.1642654 5.138716 0.8706301 2.564387 -2.9019718 -1.8534911 0.1778791 4.217698 5.2604713 -1.3847843 2.4271576 0.7168049 1.5728173 -1.8676871 -0.61372155 -5.589707 5.286822 -1.1833184 -1.2702452 -0.041244645 1.0325996 1.0635514 -0.46693525 1.3368561 2.808743 5.804941 0.59320086 0.024589181 -1.0646057 -1.2177277 -1.7519908 -0.6356837 0.96588856 5.172819 2.6314864	2-hydroxy-6-oxonona-2,4,7-trienedioate is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-6-oxonona-2,4,7-trienedioic acid. It is a conjugate base of a 2-hydroxy-6-oxonona-2,4,7-trienedioic acid.
45266641	0.5708736 5.686519 2.5707457 -2.0290275 1.2639747 -10.608953 0.45042706 4.4867163 2.6826165 3.7590237 4.1601667 -3.474388 -2.7481334 0.9515667 1.0539975 -3.9356055 2.132773 -2.1098568 -11.910386 5.962804 -6.4724483 -9.859429 -7.2461658 -3.983918 -6.1564918 2.671082 2.548996 3.0664752 -1.4646246 -5.6387343 -0.58843476 -2.3335638 1.9614561 5.58106 9.25781 3.8816855 0.018507704 6.4957685 0.75875485 2.4986186 -6.5544662 0.74247473 -1.2651324 -0.068660066 -4.834108 2.2184258 2.4940128 1.3020256 -2.5925338 6.561287 7.5905504 -1.18148 6.1809406 2.2076044 8.534135 -1.4464645 -1.3099884 2.3949614 -4.181388 -2.2873774 3.8136473 -2.8204746 2.9977107 3.0927126 -2.5660634 2.7898943 3.3308957 2.395123 1.6996914 -4.1361485 1.2494313 4.0196643 -7.4743595 1.9924319 -1.4337795 -1.213674 -9.053622 3.7491338 -0.020730875 2.5555124 -5.662995 -6.7768307 -3.1257977 1.148019 1.8544242 -1.9250047 4.2137446 2.7051399 4.393037 -0.6493224 -1.8596398 1.3459479 1.1186937 2.9406922 -2.590729 -0.38949925 7.0101004 -0.60269976 0.8296118 -1.3851081 5.784331 1.8023788 -7.191742 -1.5700935 1.0459949 -1.4286991 -0.2446236 -1.6504085 2.949409 4.1508803 -6.7421765 -0.0486426 -1.0983384 0.05110854 6.9834294 -2.7355058 -1.1480725 0.8132694 4.483466 3.986236 6.994256 -0.57049894 -8.318993 -1.568959 4.0617394 -9.821972 10.422766 5.8516927 -3.8579168 5.3981233 3.0318832 2.548243 -6.5725436 8.614828 9.834388 0.49549788 4.5167685 -2.675143 10.221648 5.7710114 0.10571705 -1.1605594 0.93614876 4.6289725 10.693364 -5.5312576 -2.1436548 10.836414 -6.8447576 0.29920515 5.919649 1.7995957 -6.9808054 -0.375929 0.098622136 2.3171527 9.409728 5.377876 9.118947 -3.2657433 -9.635862 1.8328682 -6.359093 -1.5275065 4.2510724 -4.205554 11.994761 4.193915 -7.982948 -0.86112577 3.2987573 6.1801896 5.1631694 -1.8775997 -1.3750303 -1.1590319 8.419724 5.868756 1.0962048 -2.3335783 -2.7817438 0.71530175 -4.665418 0.051340155 1.0105474 -1.8443098 1.6077673 -3.9035115 1.9242499 -0.22891065 4.657229 4.828588 1.8523545 1.6909446 -2.4638119 2.792184 2.3748944 0.5408637 -1.2492185 0.23092479 -5.1455226 -3.0937803 4.3647594 7.8410196 1.8769816 0.7380015 0.54049677 1.9641718 2.9017222 5.1771646 0.7348755 -1.0306396 -2.1703415 -1.6202786 -2.2774155 2.3665228 -1.7592009 0.27498254 4.586693 -1.3643168 -1.8703983 0.52384675 -2.6747162 4.433627 -2.6782737 -4.3725457 -3.604641 0.5132038 -1.2720703 1.5510235 -2.201142 1.8652194 -1.326938 0.59236133 -0.19614217 -0.25264224 6.212348 -2.757972 -3.8173838 -2.1367395 0.4490184 -0.76111835 -0.58477765 -2.7465081 6.060101 0.6353591 -0.47938854 -1.7491412 -0.85808516 0.38853592 4.0991826 1.8107837 -0.40496925 2.2122653 1.2691921 3.1621468 1.884333 -7.67141 -1.843016 -0.06933208 -1.4613589 -3.4546142 0.6956144 -1.692778 1.8324392 -1.9839066 3.3057804 2.9167967 5.574551 -1.1053119 -0.1189268 1.9059253 4.5424895 -1.3880731 7.355375 5.829939 0.6099652 -5.142077 2.7512689 3.3674178 0.08079861 -2.8954897 -1.9219936 0.013385728 5.474863 -4.7150216 -0.55741036 -2.3221354 4.7884636 0.48898315 5.788172 -3.359696 6.926385 -1.3848456 1.6748396 -5.8316708 -2.8682923 1.1605355 4.3152494 4.0014944	N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-) is dianion of N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide.
10178463	-1.2652376 6.7614126 1.9307308 -3.6140924 2.2272646 -16.123642 -5.0133142 2.2049882 1.1267452 3.6603396 8.238692 -9.767391 -1.0720017 10.995199 8.082735 -1.6602182 4.815082 -2.8883514 -18.401285 9.171016 -6.0305185 -9.772956 -3.452979 -9.329987 -3.2464035 0.7026522 1.8839573 9.286632 -2.1992044 -4.7648683 0.41367394 -1.5642776 4.244097 5.641927 8.037436 2.7279172 0.7735626 5.580926 1.8871831 -1.3064427 -6.784722 2.3327072 -0.1529661 -4.6283264 0.8893275 -1.1114556 6.1867547 -0.18943407 0.54236597 11.607128 8.063555 -0.178815 4.124192 1.6203221 3.481433 0.7008914 -7.0833783 1.1858524 -1.942413 -1.0502813 -1.8013412 -2.8346565 -1.4793736 2.4017391 -1.5405633 -0.058279216 0.6282159 0.6206616 -1.9908495 -3.143837 3.2575898 2.6029098 -4.4347954 3.14327 -2.5442803 -6.2703533 -12.19347 12.84352 5.4250073 6.711801 0.40052688 -5.8423085 -2.062417 0.040714227 1.1902232 -1.6254871 2.2591197 -1.7577934 9.937896 -5.1326704 -0.7422528 -7.0395455 0.045405693 0.47080743 0.9873159 -3.670752 4.660324 1.7589839 -7.2556114 -0.402066 3.8253732 -4.6118374 -10.12706 -0.89922833 6.9127393 4.0976324 -0.123299405 -3.6060176 3.5121248 0.7737483 -5.125608 -0.40768203 -0.56919754 -3.793536 11.435165 -7.164748 0.3151129 2.6920578 5.6409006 8.657391 7.222972 -0.17508821 -7.8368444 -3.6605623 9.768811 -14.084177 8.729169 8.804684 -7.1975136 3.377593 1.3825127 1.6753187 -10.491038 3.2715511 14.700667 6.7300415 0.67431796 -6.7919354 7.872256 10.538202 -5.4265404 1.5343235 1.6891708 3.9978461 17.473307 -9.684687 -5.447311 6.387551 -9.469442 2.3217733 11.654842 -2.3694828 -14.36113 3.3870237 -2.313332 4.808598 9.267478 3.5450091 8.762411 -8.569205 -8.027869 0.36527973 -3.3354619 -2.9526181 10.099713 -1.6509482 18.61192 6.524076 -4.943276 -3.7974017 2.4986074 5.9193635 8.388225 -2.3967745 0.68350375 -0.93741494 8.55304 3.133145 -5.235576 2.3898518 0.11665614 -0.35131347 -11.746091 -3.324638 3.4663515 -2.8141217 -4.2251816 -3.3060424 -1.6298523 0.05289927 8.88676 0.8044304 1.6963444 2.981772 -3.89495 3.3797596 6.0540075 -0.54108644 0.72606903 -0.40140003 3.3167617 -7.015117 4.3378515 6.2264733 1.6765937 -1.4929451 -2.433606 -2.9676938 5.232691 4.426486 -0.102794975 4.9354367 -1.0709567 -2.3462377 2.1777225 3.6641963 -1.7129145 1.6008275 1.4819564 -6.650249 0.88515306 -7.1353145 -7.299154 1.4186045 -6.041109 -3.602439 0.6527268 -0.87079734 2.6330209 -1.8262177 3.311985 9.874603 4.3093023 -1.6902964 -5.388807 -1.1495672 1.5126967 0.5100228 -5.4006886 -4.607121 -1.8169197 -4.6412315 -1.9548674 -0.37982887 4.205129 0.85075516 0.7988513 -2.893315 -3.8797145 1.6592331 2.01895 7.626989 -1.1384132 2.4269092 -0.088989764 2.6105611 3.1304066 -8.965371 -3.573346 -4.0398664 -3.5344484 -7.0197544 -4.7802296 2.249499 -6.768374 -1.5755861 3.5395832 1.7619128 4.1646233 2.9944263 1.6118802 -2.4384742 -0.29358494 8.17292 12.242185 4.308714 3.2712839 3.3650713 4.6801248 1.7414334 -5.7885323 -6.8801537 -3.1534908 5.694645 8.281641 -6.610581 1.6384107 -2.588729 9.759642 4.1486416 1.0894452 -0.48878145 11.688024 -0.98476225 3.6591916 -9.23883 1.8232949 -2.9538722 4.8998504 4.8325872	Cis-piceid is a stilbenoid that is cis-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a cis-resveratrol.
1032	0.12970732 0.7064614 -0.4870743 -0.946709 -0.5930337 -1.0441058 0.09881607 0.5667246 -1.2356205 0.7422845 0.80271095 -1.6943365 0.1106424 -0.1330994 -0.3060125 -0.79797727 0.79420036 -0.39295527 -1.7152224 1.091636 -0.55582607 -1.3834898 -0.005903825 -1.3652601 -0.25422257 -0.14372528 0.23936357 0.98840654 -0.50725335 -2.044046 -0.32314676 -0.89454657 -0.20762329 1.917424 0.72043234 1.6318543 -0.19466783 1.8825285 0.46921203 1.600639 -1.1096729 0.90715075 0.19658282 -0.5852065 -1.389625 0.44817194 0.026287988 0.18367225 -0.07159214 1.3765689 1.0588263 0.4996809 0.42355692 1.6132698 0.20518062 0.108127326 0.4054782 -0.4508841 -0.11410487 -0.89819825 0.56874776 -1.684053 0.90634644 2.1255512 -0.61234844 0.6224292 0.637122 -0.10878529 0.50937784 0.04981947 0.36634123 0.39933464 -1.1784956 -0.012315525 -0.092239514 -0.65068823 -0.7187196 0.6953391 0.27529237 0.3860129 -0.5036192 -0.950667 -0.38992652 1.4610989 0.8009661 -0.7353743 -0.43656653 0.5262088 1.3260732 -0.32214493 -0.16725276 0.96045744 0.0593071 0.94557273 0.111706436 0.830083 0.30640078 -0.28432328 0.11923021 -0.62346894 0.25745636 -0.59991777 -1.0390154 -0.69254386 -1.0613339 0.31765088 -0.70292324 -0.22517347 -0.55149204 1.3796097 -0.6027536 -0.26556438 -1.6264256 -0.72679085 -0.09607726 -0.15021531 0.65032613 1.5922892 -0.04576835 1.0244204 0.5331744 0.19635706 -0.6638266 -0.42937437 0.34184963 -0.9969834 1.2879627 1.5770363 -0.025917865 0.7208526 1.441895 0.11757448 -1.9129575 1.2810698 1.0168307 0.43583584 0.324781 0.59584004 3.2946994 0.6940657 -0.73631775 0.17720577 -0.7996398 0.6107599 1.7043765 -2.5598912 -1.1824801 1.1102128 -0.40964377 0.89021873 -0.28799933 -0.35314465 -1.9923663 0.4007039 0.19682622 -0.022623911 1.5898851 1.2137557 2.0639706 -0.6422589 -2.3736396 0.006354917 -0.8079356 -0.9485563 -0.030027222 -0.96531844 2.59491 1.1488428 -1.942144 0.61608493 0.93263006 1.4393289 1.1627084 0.9268047 -0.42847848 0.13045731 2.345029 1.8090657 -0.7893541 -1.06855 0.67099965 -0.4281096 -1.5459281 1.0097533 1.2800671 0.49902517 -1.3778858 0.3959803 -0.031291224 0.5982025 1.4252923 1.1901351 0.5928754 -0.4167715 0.016994517 0.043712825 1.8174783 0.8804009 0.46800208 -0.13963214 -1.376395 -0.048799597 -0.0951213 1.524182 -0.7663431 -0.25725222 0.903711 0.21772882 0.5557239 1.1431736 -0.09403311 0.31205112 0.5994837 -1.0638508 1.8591737 -0.25069478 -1.594687 -1.2356162 1.0126019 -0.056686178 -0.6034612 1.2659678 -1.4748353 1.5620654 -2.0488136 0.45791495 -0.5482993 1.5558217 -0.93646175 0.1399109 0.861655 0.3557054 -0.90189004 -0.8398039 0.1034764 0.67414093 1.1199085 -0.12018308 -1.4680998 -0.7211704 0.12222539 0.5104112 -0.13887724 0.7165483 0.34074956 -1.4081666 0.49694878 0.035859283 -1.3741577 -0.33249727 1.6839257 0.2090231 -0.8852813 -0.11078842 0.08522082 -0.52272403 1.141628 -0.09655873 -0.32803378 -0.9354609 0.2659098 -1.0416911 -0.63637954 -0.457771 -0.21072212 0.45545444 0.7396272 -0.80583453 0.90957487 -0.60230273 -0.32657745 -0.1871871 1.1461782 1.0637721 0.5516422 0.26708388 -0.91378963 -0.45048308 -0.16136542 -0.43839332 -1.3952894 0.4812625 0.8456433 0.061034217 0.8194202 -0.26871094 0.64709824 -0.3605806 0.8612244 0.09144716 2.1464367 -0.7505626 1.5457468 -0.9413723 -0.27151358 -2.1611822 -0.03132138 -0.2096565 1.2335768 1.6073785	Propionic acid is a short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group. It has a role as an antifungal drug. It is a short-chain fatty acid and a saturated fatty acid. It is a conjugate acid of a propionate.
24496	-1.0802174 2.3465028 -2.637899 -3.0031643 -0.9860879 -4.7439475 1.3488598 3.5516093 -2.6266446 1.2610748 2.0826294 -8.40189 0.81475115 -1.1784952 -2.1195924 -2.813021 -2.2192955 -1.0066521 -7.7302985 4.352414 -5.574377 -4.3379006 -3.689367 -5.1966696 -2.6333084 3.4741547 -0.4736998 1.1625471 -2.588149 -5.348409 -0.65981907 -1.4590193 2.9849107 5.0931344 3.7201195 2.5898626 -2.2270236 3.5646822 2.136107 5.4942245 -2.2570322 -0.90080845 -1.6034572 -0.14083351 -7.109106 1.8580692 -0.7785743 1.4149317 -3.6516337 2.9531202 2.874181 1.0244939 -0.73671806 2.6473627 3.3197784 0.14767917 0.71657896 -0.18142766 -0.14587829 -2.9186509 -2.1374557 -4.676641 5.318411 6.633116 -4.3537045 4.620643 2.131421 2.04499 -0.9588457 1.8243754 1.7199062 4.2009497 -4.6513596 -0.43630472 -3.1952615 0.1969318 -1.5572944 1.1592602 -0.5449075 4.34791 -5.459793 -1.9167519 -0.29573226 4.5716043 2.4735844 -3.33796 0.68048155 3.0182137 3.8286 0.4181243 -1.0306567 -0.25827903 -0.3878485 2.0723653 -0.95692265 1.6063879 1.1708007 -2.5780368 -2.5653646 1.3717703 3.8294585 2.7846255 -2.3983905 -2.4490783 -1.7070593 -1.9417164 -0.015672803 2.2200177 -1.3622468 2.1407835 -1.3981596 -1.3818494 -4.1009 -0.14416006 -0.67545855 -0.83057487 2.8984926 2.023941 3.3422525 4.7763605 0.47616947 0.5978355 -5.63108 -0.29341677 -0.5609614 -2.1804774 5.4343233 6.2842464 -1.4958035 -1.3435338 6.852274 0.17447023 -2.9219856 2.6151962 4.865918 -1.5206258 -0.8613393 0.7632906 9.440231 -2.2663596 -1.0169877 1.6274385 2.630362 4.622114 7.398817 -6.6764064 -3.8687215 4.8741555 -3.5521622 1.8962959 1.7181525 -1.2182523 -4.8093004 1.8637859 -0.38524118 2.5783224 6.109655 4.5086427 2.8703141 -0.64505845 -3.471505 0.7252896 -1.572237 -3.1411035 0.4518 -5.8888826 7.85973 3.3307319 -1.24926 0.50710136 -1.6952672 2.2356002 1.5647612 -0.059082523 -0.10759271 -1.610888 10.000212 3.0648346 -5.254592 -8.041469 3.6452503 -2.483783 -4.4294667 -0.50022924 6.1291156 4.295975 -2.7913113 -1.5432043 4.1454554 2.7153554 6.137784 6.268405 1.4220464 -4.6464863 -1.7859877 2.0584664 1.1466805 2.0671616 2.0054433 -2.7822661 -4.7127724 -0.99251723 2.2239256 1.325866 0.5777728 -1.9909905 2.474244 -0.5399276 3.462134 2.55443 1.0882417 2.201023 0.27902746 -0.15702493 3.5027466 1.7531977 -4.32313 1.2972246 5.4228926 0.48542958 -1.5606033 1.5343944 -3.1617227 3.1068115 -9.695406 0.46590638 -5.437177 0.213078 -4.963224 4.663499 -0.35127574 4.696534 -4.093034 -2.8655288 2.1205866 1.3775069 3.2495189 -0.13484618 -0.41420966 -1.4042425 0.513679 -1.2242503 -0.09889006 0.1629098 -0.14992622 -3.0004222 -1.0673554 -2.5129836 -3.9941275 0.6866135 4.3146596 2.214336 -0.23015368 4.2025332 -1.706224 1.5402898 4.444085 -5.741302 0.577634 0.46529725 -0.8071845 -3.93988 -0.5618291 -0.6986982 3.1577644 0.21275574 5.495598 0.67817086 4.4337406 -2.6698556 -3.731633 1.1044899 2.579655 2.515394 4.919226 -0.26579568 -0.5925615 -0.10865542 -0.60532004 -2.988565 -3.7395387 -2.2176316 -0.47815722 0.75112283 5.8770247 -2.3174973 0.06677049 1.3119757 2.6993241 -0.20439804 7.789366 -2.490408 2.7473967 -3.3547657 -1.4279468 -4.8830137 0.9456089 1.3598126 3.5777328 2.0716717	Selenohomocystine is a diselenide resulting from the dehydrogenation reaction between two units of 2-amino-4-selanylbutanoic acid. It has a role as a bacterial metabolite, an antibacterial agent and a marine metabolite. It is a diselenide and a selenoamino acid.
70678961	-1.693084 3.9393659 -1.4658964 -2.4453502 -3.095925 -6.1431117 -3.358718 2.2504394 -0.40462017 3.408155 4.8013344 -5.7602873 1.09238 5.5988784 1.4655449 -2.3750637 -0.38190192 1.0009775 -7.2551384 2.2470381 -5.2182355 -6.3638964 -4.864701 -2.7424634 -0.4964824 1.1717912 0.10357839 4.215782 -1.4058077 -4.1512847 -2.2380567 -4.8640885 0.9708145 3.274318 1.8522084 3.5032845 -0.38748556 1.2990079 1.2125446 3.885935 -0.89330626 -3.237255 1.6395509 -2.1619513 -1.8928668 -0.26674417 1.5243254 -0.8846518 -2.527447 3.321764 6.2005053 -0.09972514 2.3417377 3.3657086 0.5015652 0.21026081 0.52941406 -3.2327707 -2.021671 -0.6052972 -0.1757394 -1.2338512 -1.6587418 -0.35395253 -1.7739259 2.107401 2.331833 2.831134 -0.28333974 1.1059513 2.2179163 1.908532 -2.1693206 -0.40235737 -2.0111175 -2.0147402 -2.3616917 3.1436882 1.8406423 5.404391 -1.7243307 -3.4211428 1.074726 1.7525798 1.0206531 -1.9289973 2.2610097 1.2955213 3.6369965 -0.34671843 -0.99177766 0.116625905 -0.2716949 -0.5529259 -3.7801068 3.049362 1.5226121 0.2086156 -4.004593 -1.3476098 -0.7474305 -2.2509756 -6.2240396 -3.132077 2.4863658 -1.4281296 1.3214092 -2.4392974 -0.73879373 0.48251256 -3.450561 -3.2190208 -2.3559666 -0.49055701 3.5612333 0.46534953 0.563964 -2.4338799 3.5994937 2.269522 3.021146 -1.5778815 -4.728788 -1.9168631 2.0123801 -3.4893992 4.707694 4.745216 -0.18337707 0.48771188 5.278356 1.4128249 -3.0156474 -1.3142127 5.2387753 2.370776 1.3506099 -0.3576721 4.445742 2.9575467 -1.0899898 -0.1609619 -0.28255606 5.038678 4.7793875 -2.7116346 -0.3802412 0.41317073 -1.4318748 -0.24260613 2.3942342 -0.8683491 -9.150482 -0.6132738 -0.30083266 -0.19410282 5.524013 1.4076188 -0.4420424 -1.2826601 -1.1251255 4.2803717 -1.104192 -4.1870966 2.7833486 -5.382929 5.1192794 0.5073635 -4.1592426 -0.7928471 -0.9944164 1.8559074 1.848403 -2.3470337 1.0777609 -2.6099377 3.761151 1.1551656 -1.4116839 -2.0756466 3.7076855 0.34398955 -6.328267 -1.8478011 1.0317392 -1.9040986 -5.811999 4.494159 1.4741275 2.1669018 4.6243653 5.077457 1.2925881 -1.3211502 -5.127283 0.6257328 2.0763714 -0.12180677 0.04328717 -1.6166359 -3.4861126 -4.711509 0.25243765 2.463788 -0.83570397 1.875332 2.168499 -2.3951426 3.8524776 2.2244036 -0.23625714 4.0633326 1.4143062 0.44091728 2.109529 -1.0156882 -4.3200846 0.2965954 0.04798591 -0.6738688 1.2097008 -1.7869004 -1.0017092 1.435693 -5.2047586 -2.3197129 3.2269385 -1.4815111 -1.5834954 -1.9722264 -0.30029398 4.5410004 1.180353 -4.0002236 2.756443 -0.19642475 1.684392 -1.816759 1.133687 -1.3367356 -0.7294219 -1.5240947 -3.7913802 -0.61077017 0.5537374 -4.176547 1.2242997 1.0410236 -3.5339544 0.42675984 3.9664643 2.7326617 -1.1698318 2.5236542 -1.9687074 -1.259115 3.5284157 -3.371799 2.7948587 -1.4022219 0.21199945 -3.480426 -1.0953672 2.4768155 -1.650895 0.81951517 3.3175743 0.81780225 2.5102267 1.0415604 0.6399375 1.3574148 0.016738042 6.3032975 5.034088 -1.0879736 3.2396474 2.7067757 -0.21119381 -3.21834 -4.673543 -2.4988725 -3.1954408 1.9003395 5.5752296 -1.6869061 -1.2670165 2.4170778 2.972044 0.568326 3.2548378 3.048996 3.834163 -1.7535968 -0.14846846 -2.6085458 2.9239843 -1.3060458 1.6599288 2.5032506	Topaquinone zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of topaquinone; major structure at pH 7.3. It is a tautomer of a topaquinone.
86289488	5.50756 4.0242352 -1.4756602 -1.8149854 -4.2575035 -0.979589 -4.7836695 -0.55209535 0.98889124 7.138798 7.5616713 -5.711065 -1.2955205 11.599499 2.9579294 -0.13487686 13.4144125 -2.436958 -6.448841 4.3373747 -3.6435165 -8.043019 -6.4108553 0.49848855 -7.88662 1.550132 -0.56043553 12.951912 -0.3178551 -4.7622523 1.470995 1.8517478 -1.7525231 5.428003 9.884397 -0.31394318 -0.3598404 3.8883457 -3.8267465 -0.4978463 -5.4245095 1.4269495 12.214844 -2.2919302 -1.6196972 -2.2601151 1.7169276 -1.8880323 -2.0680203 2.8051977 5.303033 -5.0585933 4.544796 0.8388011 1.1652527 8.710668 -0.9589922 6.9702115 -1.3704135 -0.6064231 6.2612534 -6.0049295 -3.713434 10.689907 -2.1857817 -2.6163301 1.820729 3.0158267 2.5561624 -3.9523106 -4.300259 0.81220555 -5.56746 -1.4104013 4.291718 -3.7238464 -0.55042493 9.952748 4.662619 4.610771 -2.2513757 -0.9450549 -0.5917673 7.4467397 2.474291 -4.594529 1.8555126 -5.262891 9.897546 -3.327042 3.3860648 -1.1129563 -2.9750805 1.789778 -0.9008689 3.6145864 -0.5336148 2.510255 -5.0273023 -1.858479 2.4159894 -8.979117 -5.5139403 1.7346085 4.237791 5.471555 -5.3528633 -7.453094 -3.1109385 7.4732323 -6.5542717 4.4137645 2.6865566 -1.0706171 3.8699584 -4.5235147 -1.550784 -2.8537464 5.0941987 7.5635223 2.536749 3.014427 -2.0421467 -1.6300576 7.455345 -9.341683 6.6980186 0.70025545 -3.1893926 5.982891 0.6850962 -0.55374473 -8.0620165 0.9120574 6.7890725 3.700966 3.3982563 2.5481 7.4805737 6.0345554 -5.5523434 0.091782704 1.3982284 3.8799949 0.51999277 -4.5435004 -6.3464456 4.839638 -4.2375226 -0.5569345 -5.110461 -2.62381 -5.947943 3.8144038 5.615358 -2.3574681 1.7024242 4.883944 6.484288 -3.617336 -3.1704724 2.775238 -4.2596173 -2.6328907 -10.153534 1.2051334 6.9023204 1.6714723 -3.573588 -3.1835163 0.28480864 4.6011024 -0.47634166 0.0043341815 -2.3904057 -2.9981794 -2.5153127 3.9762712 -0.4879888 3.3806531 -2.6492455 4.4603806 -4.9605947 -1.0552818 5.2239575 -0.5047655 -6.8605814 0.98499906 2.271027 1.7360928 7.41052 3.6559072 3.1210356 -5.990504 3.6049204 1.205515 6.6282315 -1.944952 2.5450194 3.9124627 3.1474788 1.7258275 4.6946936 6.4553933 2.021705 3.1951432 4.194548 -1.6187637 2.5002875 4.497375 -0.079661265 1.052162 -4.720921 -6.4306607 2.911687 0.7164388 0.4294109 -3.409916 0.69638026 2.4106586 5.73805 -3.967829 -3.9620175 -0.22043023 0.3696006 -6.1927204 -2.1430397 0.42224643 1.3011866 5.185488 -1.3102583 -0.2276923 5.889391 -3.7739348 2.056695 2.3811882 3.362022 -0.45814168 -1.9789104 -8.4686985 -4.9065876 -0.876423 -3.9860797 1.2561542 -6.5152626 -0.83379364 -0.39925283 5.1042137 -3.7532141 -3.7784996 0.53927046 2.228997 -0.9062055 0.81444556 0.9379354 7.244961 5.142744 -3.044712 1.7186425 -1.2590674 -6.7856603 2.2038398 -5.8730717 -1.6872 -5.392925 -4.537813 3.0186317 -0.27215457 4.8463526 -1.241295 -0.49300477 -2.0832765 -2.950291 8.656255 4.8522434 -2.1492033 -1.6217153 3.8136709 -1.8056467 -6.507419 -11.09046 -2.8584945 -1.1804918 1.1487468 -1.2953942 -5.049611 -11.11709 -0.74551105 8.090432 4.0774646 3.5281358 -1.0421942 11.073287 4.024072 -3.010795 -9.305583 2.1336625 -1.7221915 0.6213119 5.9595575	3alpha-hydroxy-ent-sandaracopimaradiene is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing an additional hydroxy substituent at the 3alpha-position. It has a role as a plant metabolite.
82565	-0.42902228 7.7009897 1.2122289 -2.2047057 0.63370275 -14.566081 -2.906588 2.2882626 3.5554936 2.547869 3.658464 -5.568898 -3.402708 4.4154654 2.8565326 -1.4110478 0.8043666 -2.7972121 -12.713371 7.0374827 -6.086134 -8.116976 -3.9387667 -6.5305347 -4.586628 0.582677 -0.025567781 4.5502276 -1.150671 -3.3903372 -1.304851 -0.5529436 3.590723 4.7029505 6.274693 3.596396 -1.2048448 5.717375 1.9461024 1.9834774 -6.527984 2.063458 -0.42978716 -0.6979762 -1.2824533 -0.04566952 3.7270267 -0.0011363924 -2.9677265 7.802651 7.1130857 -1.0347917 4.59739 2.508174 5.7448087 -0.075321734 -2.2254927 1.1750934 -4.529773 0.3023655 1.9014537 -2.348006 -0.6278134 1.155739 -2.929247 2.5172474 2.710518 2.8125088 -0.8080329 -1.722755 1.2042629 1.4687048 -3.07328 2.9756572 -1.4486157 -6.00864 -8.679439 7.026393 4.5005255 2.838213 -2.6426506 -8.021932 -2.5481944 0.9265958 2.7995694 -3.805697 1.7523062 1.6754037 4.7487283 -0.920851 -0.9428106 -3.4546483 -1.3330206 3.1157837 -0.6841216 -1.6126698 4.823817 -0.65468735 -2.9879963 -1.8001351 1.5838535 -1.4415371 -7.1949406 -1.2894506 3.90253 2.0349455 -1.1687489 -3.7712438 2.4560318 1.7354716 -6.23407 -0.053588007 0.26225847 -1.2705392 7.230847 -5.807316 -2.1239705 2.6647944 4.830682 5.4063168 5.2637005 0.42962986 -7.306114 -6.1705637 6.531881 -9.352736 8.815952 6.611028 -6.4394655 2.8648822 -0.4156286 -0.26958743 -7.2865357 6.5408645 10.02914 4.644893 2.321447 -5.5574865 8.169925 6.2615423 -1.5370878 -0.6599681 1.3680052 3.9499705 14.566584 -5.7890964 -3.236145 8.799898 -5.5964255 1.7085403 7.9765615 -1.8166374 -7.0538545 -0.43673247 0.32989815 3.4810224 9.33377 2.730859 6.796735 -3.90485 -9.098403 0.7352383 -5.171982 -0.5335353 4.2359934 -3.0601242 16.912733 5.934455 -7.4922805 -3.804696 4.623951 4.3152957 6.5379944 -3.11404 2.2899904 -0.8483639 9.77551 5.4309506 -4.6645303 1.216511 -1.1504374 0.39232922 -9.315614 -1.5573671 1.5255684 -0.322824 -3.0696595 -2.075748 -0.043914124 -1.1089125 7.424956 2.3764353 1.2283874 1.0614288 -5.4780254 1.6302358 3.7193985 0.40586743 -0.5285646 -0.5905599 -2.2128308 -4.9899673 4.044602 7.397802 2.2129037 -0.042969603 -0.01628958 -0.03571702 3.3735852 6.083748 -1.1804816 2.484871 -3.2481925 0.8225434 1.5148736 2.5297523 -2.3178446 -0.20991397 1.6160383 -3.9989772 0.31782967 -4.8178587 -4.5833197 1.3096317 -3.4384615 -4.4760947 2.9012685 -1.0523951 2.8823373 -1.6070267 0.7697663 6.820523 2.119767 0.32270864 -1.5668983 0.765789 1.3447459 0.9422612 -3.590205 -1.929169 -0.5804915 -4.1928964 -3.3109074 0.8664656 3.042584 -1.4009906 4.1361694 -2.1516407 -4.2114005 0.8186464 1.6696903 5.4122877 0.4088326 0.6669667 -1.0196505 2.6658382 3.0061066 -9.056852 -1.3948544 -2.3563166 -2.71139 -3.4753668 -0.028217033 2.4562292 -3.2337084 -2.7078676 1.906358 2.658911 4.608418 2.0114348 1.6273528 0.8773475 3.2405446 5.9479246 11.874105 3.3846874 2.9082766 -1.0257995 3.322146 1.9219489 -4.2189083 -5.4606714 -1.3206599 2.2108383 5.5030003 -4.8437266 -0.3543998 -2.6518981 6.4968176 1.5227633 5.2867603 -1.2038485 9.677565 -3.0892422 4.0407286 -6.434221 -0.379867 -3.078134 5.12812 3.3522313	4-nitrophenyl beta-D-glucuronide is a beta-D-glucosiduronic acid having a 4-nitrophenyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-glucosiduronic acid and a C-nitro compound. It derives from a 4-nitrophenol.
2343	-3.4179528 5.7933145 -4.625898 -0.08870978 1.261079 -5.317049 -7.505419 1.7280924 -3.1650438 1.4701774 6.0747657 -5.692903 1.4002823 5.3960743 3.9847758 -2.2343698 1.7499409 1.1489456 -10.636243 4.9660263 -7.045621 -1.8373086 0.1510866 -6.7838044 -0.77306664 0.4645743 -2.3937569 5.0680184 -4.8814926 -5.4248576 -5.544771 -2.27769 4.9187984 8.779916 -1.0070696 6.394473 -0.1564949 3.3888776 1.8407366 -0.7442741 -2.0422297 -0.9258486 3.1206608 -2.367643 -4.498856 -2.7343805 10.321541 -5.827082 -3.6011846 1.7969527 7.6687613 1.3886319 6.284082 5.3570714 -1.5247756 2.386294 -5.489662 -4.3521338 -5.3529687 -1.9995816 -0.5735948 -0.6300101 -0.90677893 4.499563 -3.9081123 2.3480477 -0.46082968 4.3282814 -2.8610198 4.8685365 1.9054956 4.0575027 -2.632347 -2.7200413 -3.088378 -3.016735 -5.3396535 7.7211785 10.414913 10.668874 4.7465615 -3.5185585 2.1151001 4.325683 -2.611579 -0.9645182 -0.3497785 0.60321176 10.058964 -2.4347646 -2.8762362 -5.6843357 -1.5751526 3.0866582 -2.4826746 2.8423839 3.1509447 -2.3917062 -6.959457 3.4879649 -1.7072618 -2.7740028 -7.20375 0.120805025 4.3095455 -0.51005685 2.023918 -4.04283 0.93013465 4.4405303 -5.040221 -3.9946246 -5.000962 -4.170548 4.013733 -0.9118682 3.7246118 -0.040895723 -0.018508673 8.342051 2.5143936 -4.158645 -10.241425 -5.402311 9.773449 -6.334468 9.782183 1.5560927 2.4756773 3.7956586 6.7581677 -3.3688674 -7.518468 5.144865 8.809046 2.547047 0.74115837 -6.223087 1.9756699 6.7782516 -2.3607934 -0.2788639 0.12644266 3.579476 12.251021 -4.152014 -5.746933 6.7135735 -6.354333 0.3186811 10.189498 -5.6055923 -9.601093 -0.014614567 -2.4151533 -0.878177 4.944605 -0.16950494 -1.525479 -7.83007 0.745196 -0.618415 -9.409586 1.3355705 5.4129453 -6.490481 12.186585 5.3383975 -4.860654 -4.7316127 -1.6053094 -2.9324772 9.759203 -2.7142448 4.944391 -3.1253612 6.9833193 0.006618783 -3.933716 2.3775363 5.2168612 2.054437 -4.390736 -4.888409 5.1670194 2.1116579 -8.539622 5.6696854 0.602881 -0.4191947 11.320844 1.6079218 0.58796656 -3.0002255 -6.2236686 -3.398052 4.406643 -1.0371289 -0.40178132 -2.80362 -0.40088996 -14.246045 4.7951126 5.1176753 0.51178163 2.1995685 0.4987018 -4.202366 6.698397 4.2064557 -3.7328413 10.547803 5.2129784 3.6668134 8.937217 2.2662563 -3.6077619 3.7499409 -3.2082865 -0.8507616 3.8664908 -12.767056 -6.3608956 -3.4432492 -9.995573 -4.0665913 8.1109705 -7.5650816 2.8940253 -3.8863575 3.8016708 13.886649 3.5152416 -1.2967353 -2.2444386 2.3382533 -0.95500934 1.8736305 2.076878 1.0636166 2.1351144 -9.417255 -4.202151 1.831917 -4.8527594 -4.115878 9.267554 -0.65569556 -6.2297873 0.8840551 2.7036285 6.8828497 6.2525187 -2.0387127 -7.295274 0.119379215 5.084672 -5.829039 1.7735125 -8.530472 1.0632055 -3.2142413 -7.3426504 3.6765184 -6.3396363 -4.5787997 -0.39621377 2.5162675 4.022276 6.4601884 2.678093 -3.130514 3.069279 13.012064 12.515028 -7.4751315 4.246179 5.8697867 -0.21384688 -4.6705503 -9.429863 -10.135587 -7.2080855 8.743769 8.606891 -3.9678783 5.4093657 1.026532 5.8833976 -0.754142 6.686458 0.7345505 6.523506 -3.0181422 5.38275 -2.8715003 3.6028037 3.5598123 1.6410812 2.6128178	Benzthiazide is 7-Sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by chlorine and that at position 3 is substituted by a benzylsulfanylmethyl group. A diuretic, it is used to treat hypertension and edema. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide.
5475158	-0.8063593 6.6016135 -1.9125416 -4.8586874 3.233751 -6.9139194 -6.8997025 3.865623 -9.258688 5.047244 8.469847 -5.6915793 4.0514135 3.9852846 5.490303 -3.8469164 2.4333632 -0.26660886 -9.803414 5.9702044 -5.001997 -2.3296094 -1.209007 -9.973869 -0.21244809 1.7282019 2.1078901 8.803241 -2.1860204 -9.124404 -1.4938426 -1.442608 -0.28882018 5.7281966 3.8105712 5.2610874 1.4309866 6.6122956 1.0401312 1.9010144 -3.0875473 0.22094764 3.3304083 -2.8030334 -4.093511 -1.4222608 6.1923366 -4.708873 -1.7510349 2.7874837 8.086615 -0.44340646 3.2163901 2.7588644 -1.1485127 -2.9068458 -0.5006381 -2.5311525 -3.5302866 -1.3358879 -2.8781993 0.81932825 1.5648936 6.253478 -2.4922824 4.7124906 -2.1385121 -1.2329792 -2.667279 -0.32365897 0.59152806 2.7881937 -5.5514107 2.4723287 -3.5261633 -0.6446471 -4.5635962 4.827374 5.555589 7.3094616 -0.83097714 -1.6116723 0.12865455 3.145974 -0.53698385 -2.217547 0.03346008 -2.7488594 6.783689 -1.658459 -1.3197181 -3.1902874 0.16021235 2.8604493 0.03539929 -1.013228 -1.203516 -1.698841 -4.7446036 1.4897873 -1.3452903 -2.0269544 -2.597515 -0.88149536 -0.10680777 2.6286514 0.7252005 -5.339793 1.2440778 2.7106786 -4.7757754 -4.28199 -8.895288 -5.138806 3.2922044 -4.0557914 2.5696282 5.9579897 -0.46788973 7.5543222 3.120118 -0.9683215 -2.199472 -0.61033916 9.163827 -10.076179 7.0934253 6.303786 -0.20918967 2.2154837 8.296402 -2.122147 -9.2744 4.9131145 4.379535 2.379486 -3.187724 -6.8321834 2.7839603 4.7282944 -2.262395 1.5612952 0.5252577 3.5984778 9.842046 -8.330775 -1.8655111 3.447197 -6.929523 1.4190404 8.157221 -6.398233 -10.128411 4.0318418 -2.0605717 -3.1444974 -0.23504074 -0.67015326 4.422352 -9.08641 -4.148793 0.3193785 -5.659352 -3.061945 5.932864 -1.5859417 9.78041 8.56911 -3.446962 -1.5761266 -0.842979 0.8241494 5.3868856 2.121424 4.1619925 -5.188594 7.3240533 0.58904856 -10.882747 -2.429082 9.104624 -1.2964704 -6.1332655 -0.42743015 4.0278916 1.5853013 -9.008978 2.3139412 -4.100574 0.67085755 8.402323 -0.5661545 0.26365414 -2.7142403 -2.9256814 -1.2384373 4.1464996 0.43692186 1.894855 0.6351579 1.4829658 -9.571086 1.6919874 1.491432 0.0040361024 -1.2158103 2.177706 -2.3345752 5.454058 1.2468117 -2.3242779 8.423451 5.56612 -0.1079509 7.101395 1.7383653 -4.6369977 2.004578 -0.28929707 -2.1243434 1.4968917 -3.5281227 -7.530118 -1.3179336 -8.825926 2.5818198 5.314913 -1.8214661 -0.2781607 -1.0176711 2.6694937 9.369799 0.13660213 -3.4744868 -2.2534153 1.3488436 -3.1667247 -1.7224723 -0.15516007 -1.1687559 0.022008605 -2.4093275 -0.6243685 -1.229299 -2.173923 -0.9517299 2.888377 -1.3030472 -6.0834036 4.415663 3.5836437 5.330006 3.812787 -0.38649654 -4.242712 -1.559743 7.1927805 -5.2148933 -0.09312447 -6.8020654 1.2101552 -3.3937953 -7.4238796 -0.10715639 -4.2503314 1.3366923 2.6332757 1.4667827 4.1839666 4.741398 -0.18643884 -3.4082878 4.3664274 9.551961 8.02166 -4.5290737 1.0123515 5.849774 2.0674431 -3.4536085 -9.905873 -5.883236 -4.6156144 7.032646 3.3426554 0.6070557 7.307234 -1.2121794 4.574535 1.2304872 3.46167 1.6607149 4.85425 -1.3476208 2.712113 -6.266949 3.5954118 3.4192033 2.4205573 3.2538466	Cinanserin is an aryl sulfide that is (2E)-3-phenyl-N-(2-sulfanylphenyl)prop-2-enamide in which the hydrogen of the thiol group is substituted by a 3-(dimethylamino)propyl group. It is a 5-hydroxytryptamine receptor antagonist and an inhibitor of SARS-CoV replication. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antiviral agent and an anticoronaviral agent. It is a tertiary amino compound, a secondary carboxamide, a member of cinnamamides and an aryl sulfide. It is a conjugate base of a cinanserin(1+).
51041106	6.3581505 5.056778 -0.41704354 -2.9444077 -10.27931 -5.684634 -3.7822337 -1.0887957 3.135064 10.144015 10.726363 -9.999362 -2.6656792 14.632577 2.3260987 0.17291774 16.317484 -3.2373614 -15.390421 4.2321496 -8.484308 -14.644376 -7.53226 -2.015534 -12.399619 3.06283 1.3619999 20.556162 -2.9693122 -8.417743 2.944093 0.51817155 -2.4024868 10.060233 14.171322 1.5827732 -1.0723062 5.0930486 -9.321538 1.9241567 -7.1486135 2.0296855 13.338302 -6.394345 -6.0584764 -1.5679605 3.1196578 0.3406505 -2.8804843 6.1862893 7.517108 -5.420625 5.8983736 1.0607216 3.1254199 12.956398 1.2207566 10.333116 -1.9296356 -3.6249826 10.283799 -12.002449 0.018422559 18.407282 -4.082386 -6.2414308 7.252808 6.3923483 2.4409041 -5.402772 -7.491326 3.607428 -11.986601 -0.67926615 6.0787086 -3.1323233 -1.4147723 12.531596 6.23748 7.313431 -4.39641 -1.697581 -0.37487262 10.949567 3.1478 -8.796976 5.5769897 -3.6541512 16.402199 -3.9582298 4.571994 -4.7776775 -4.597969 1.8227918 -1.7493544 11.218512 0.5493367 7.131298 -7.07167 -1.9177572 2.733992 -9.319316 -6.8555946 0.19648336 7.3508844 5.254271 -10.777895 -5.286771 -3.5919662 12.2906065 -11.467306 1.6704836 0.6989391 -3.822211 8.733263 -4.8978186 -2.491264 -1.855269 7.3008895 11.163318 3.6172101 5.3932157 -6.849069 -2.4470215 8.927796 -14.479991 12.335019 6.7825885 -4.6335077 11.876218 3.0893276 0.7362789 -12.602972 2.0266178 11.455849 2.1876974 4.0378666 5.214279 13.749222 7.383901 -10.846822 -1.8216568 1.9573103 6.9559975 4.2422037 -11.248661 -10.273011 6.467563 -5.1086745 -1.5300751 -6.338414 -4.2372293 -12.443937 6.087053 5.4957247 -1.3334736 4.5990486 6.9269414 10.773308 -4.884844 -4.616418 3.4379191 -8.172002 -6.793832 -14.0026455 1.88807 14.07136 4.4722757 -7.503653 -5.029607 1.8073902 11.700608 -0.3857482 0.5674504 -4.675825 -4.587316 3.1504664 13.0362835 -6.012366 -0.7995517 -3.9813118 3.375301 -10.1442 1.7333663 6.697299 0.63472295 -4.40488 3.5424392 5.0843086 4.022047 8.222591 7.8954444 6.2478704 -9.172661 8.75801 4.674627 9.245 -1.4268062 2.0569024 3.651471 3.470452 4.4482303 7.7120833 10.279014 4.5410495 5.3354983 6.7712655 -2.337883 5.2335167 5.014452 5.5539722 -2.652509 -8.672944 -6.733884 1.9375337 3.957236 0.21313936 -2.2869382 3.1788125 4.0504966 5.986263 -7.7611747 -4.87002 0.6395272 -4.4789114 -12.113514 -4.990817 4.720232 1.1208682 8.446454 1.3039515 2.691934 3.106439 -2.14186 4.06276 2.047684 5.8252797 -0.54426676 -4.1273923 -13.650158 -5.780127 1.7767326 -5.146292 1.4630636 -3.6152658 0.35010672 -3.0841334 5.621361 -5.404785 -5.3340554 5.1040053 4.509973 -2.4342566 4.447528 -2.0066926 8.288719 5.248905 -4.0404 1.8098779 3.35297 -7.489635 2.1615245 -6.4848237 1.8978056 -3.2598581 -4.9984984 4.6773067 -1.8570782 8.509936 -4.5506554 2.8781056 -3.4917414 -5.995944 10.595523 11.754296 0.7000238 -3.5488982 2.5799932 -3.7940392 -6.775899 -13.770603 -3.369021 -4.212794 2.0001695 4.3476954 -7.8457513 -14.948937 0.43007457 13.782473 5.9776316 8.540946 -2.6714895 20.318466 -0.52694786 -7.988404 -18.198877 -0.20225687 -0.50767267 4.635676 6.4483604	Combretanone A is a pentacyclic triterpenoid that is 9beta,19-cyclolanostane substituted by an oxo group at position 3 and hydroxy groups at positions 7, 23R*, 24R* and 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetrol, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
53493851	-1.8598349 8.963744 -4.9943643 -5.520021 2.8367593 -13.444501 -8.646229 5.9740496 -7.3263855 4.202123 6.511978 -10.8722105 2.4463465 2.1502583 2.9884706 -3.8310568 3.3327055 1.0522726 -14.07477 6.6543674 -6.7179756 -2.9498696 -1.1438627 -10.829446 -0.5509935 -1.3051524 -0.24566835 9.255909 -6.5847735 -8.816712 -2.925785 -2.362888 3.4491506 6.065294 1.2011878 5.49308 -0.8101716 5.813779 1.1255462 6.516662 -4.9029884 3.5705438 -1.0357667 -3.619838 -7.3404126 -4.0962577 5.33684 -1.8290551 -3.978555 5.8233895 8.59067 1.9762555 3.429147 5.3138795 1.8619273 -3.9825735 -3.7514887 -6.3414087 -5.683197 -1.4441612 -0.5159252 -2.0560274 1.9010834 3.3453953 -4.5990067 6.6860228 1.1385247 1.5485268 -1.0256696 3.4858212 2.6791897 5.7501364 -7.369177 2.267483 -4.8619137 -2.0827498 -7.994009 3.4750829 6.2333484 13.360931 -2.2839122 -6.4435873 -3.0452566 5.613339 -0.90731966 -4.1574135 1.2492507 0.85904974 9.055894 -0.80185205 -2.1815875 -3.0729103 -2.7324681 4.9932733 -0.27959424 -0.43518037 0.39953953 -4.727325 -8.3392935 1.0405766 -1.2826428 -0.4292478 -8.578051 -5.3515525 5.2336664 -1.4080051 1.7244103 -6.8192024 0.08277176 5.6461873 -3.6019688 -5.5838633 -7.962557 0.81737506 8.34915 -6.180357 7.5651307 3.7539382 1.9508457 8.785181 2.554333 -2.8480477 -7.391943 -1.6370269 8.34377 -8.946324 10.050941 11.924619 1.9133906 3.3597972 12.556782 -0.6660164 -9.333376 7.260724 7.1138444 0.8590061 -5.151931 -6.869154 7.4301653 6.309111 -3.6926613 -2.8564322 1.2167157 6.24524 15.436912 -10.529578 -2.936046 5.7272954 -10.780242 3.4122584 10.433295 -3.0659957 -11.513346 1.6678308 -0.5445696 0.16704452 8.194163 1.6022704 6.200442 -8.5338335 -6.6669908 -0.22404382 -3.9379666 -6.3350244 7.281554 -7.793786 15.047526 6.491595 -6.467156 -4.2404957 -3.2879832 1.0972058 6.9100103 0.2983362 4.1425076 -5.623934 9.045745 4.4200716 -10.37507 -8.930277 12.173574 -2.8649418 -8.033425 -1.078218 7.4755406 2.2396233 -9.4529505 2.014759 1.2599224 3.7361238 14.667396 1.9543898 0.9068727 -3.2654026 -10.353079 0.30797789 7.34624 2.320464 0.58756614 -2.7857482 -5.018794 -14.030861 2.2998843 5.1321087 -0.1204127 -0.22080833 4.5599055 2.1449683 9.685359 6.8156676 -3.0207052 8.665637 3.155571 -2.4944522 8.887042 3.198576 -7.345354 1.3132328 2.7599242 -2.9829566 1.9893703 -6.52961 -9.2324295 -1.1922425 -14.196197 2.8451703 3.044272 -3.698419 -2.5983372 0.30365652 0.53028953 8.405365 -3.566656 -2.7362728 -2.1376052 3.9564042 2.0188398 -0.72446835 1.004394 -0.18128914 3.5254889 -3.715749 -3.529467 0.53335565 -1.6564792 -6.8886456 4.90293 0.8881712 -4.521228 6.970282 7.1903934 5.4863844 1.2833272 2.152889 -7.0540476 3.4473176 6.5166707 -9.311438 2.6361856 -6.432813 0.98654234 -5.94389 -6.395087 -0.002270192 -5.0066934 -0.71282196 -0.67282957 4.553688 4.059519 1.4852861 -1.483603 -1.5615984 3.8709462 11.478757 11.11945 -5.0425406 2.9229677 4.3075733 -0.7831979 -1.1137118 -8.718515 -10.946352 -4.9895844 5.086755 6.2737107 -5.1091747 6.483394 -1.692063 4.822087 -3.2796786 7.558801 -0.34591138 8.340076 -4.0417967 2.1879675 -6.3464823 3.554024 0.905941 4.539435 7.5373254	Herdmanine A is a D-arginine derivative, a N-acyl-D-amino acid, a heteroarenecarboxylate ester, a member of indoles and a member of guanidines. It has a role as a metabolite.
125299	-2.400812 5.7320647 2.8862257 -0.19213387 -0.1407731 -15.385633 0.9794539 -2.2409043 9.668785 2.8103178 -0.855751 -4.148339 -8.555588 9.006757 4.862246 -1.076795 5.0216393 -6.4024677 -20.137968 9.52616 -4.4482937 -11.6492195 -7.6286097 -2.8968563 -8.370334 1.8037722 0.28628528 5.303822 1.8588932 -4.5164375 2.3094146 -0.9685806 2.152135 7.6352367 14.768258 -0.50337684 -4.10951 7.5695977 0.8879453 -0.773463 -8.885151 3.5296001 -2.1105275 0.14885359 -1.3909174 -1.2503821 -0.5468651 4.0580583 0.48971337 16.751268 5.148429 -3.1298647 7.4778686 -0.5956261 11.717401 1.3378439 -3.5751445 7.1551847 -3.3737063 -1.1790309 2.5583396 -5.9395776 0.031098664 5.2317 -4.2092814 -1.3449941 2.6381528 4.158968 -0.58431035 -6.6314015 -0.36703658 3.5135963 -7.618553 4.019685 0.91823596 -5.3735595 -13.18374 9.790482 -1.2798772 2.8953273 -7.422382 -5.2385483 -3.768307 2.34339 3.9754848 -1.8227068 6.6175184 0.29537174 5.922144 -3.1056628 -1.5791588 -0.27736875 -0.0010300875 1.6379001 -0.6958927 -3.173442 6.078746 3.5789835 1.7211084 -3.6629078 7.2617455 -1.7824105 -10.0764065 -0.12659326 7.9956985 4.614422 -0.13722321 -0.07859576 0.5647025 3.1873806 -5.791216 4.6047473 3.3355336 -2.0449722 11.724962 -7.631268 -2.582673 3.9146278 8.135138 4.8255525 7.442819 2.705757 -8.513749 -2.5947914 4.2254395 -16.024805 12.521028 5.051729 -11.076708 6.3581376 -0.50279355 2.5625598 -9.470377 12.374305 16.77203 3.990208 4.754274 -2.0730956 10.891963 11.288834 -7.0969825 0.14246091 1.9824493 1.6366265 16.350803 -4.7310395 -6.7126193 11.98786 -10.346816 2.0434036 7.102287 3.1652367 -7.6371555 3.453224 -0.9737841 4.944684 13.727401 6.890488 14.608915 -4.4340696 -13.917804 1.7685437 -5.43944 -0.23476619 4.594067 -1.8928479 22.19065 6.5137796 -8.2895 -0.30755746 7.283892 9.759392 5.3839016 -1.049666 -2.5052311 0.78839934 8.363316 9.163824 -2.0659668 -0.9560637 -8.819676 1.6826746 -7.641837 -0.41956228 0.8643067 -4.2278867 2.1448991 -5.6403584 2.2967582 -0.749639 4.393995 4.1032968 2.0367973 5.0573273 1.4643517 5.149333 1.3505545 -0.11783941 1.9324158 1.6986514 1.568617 -0.17158265 4.691893 10.976833 4.197846 -0.32165727 -2.6558695 1.3065243 0.09865804 6.572422 1.469423 -2.0974123 -6.724992 -3.7660792 -4.700146 5.9865417 -0.76260227 1.7826669 3.0878665 -5.1156073 -1.6083031 -2.5548608 0.74071854 7.097473 -2.6611214 -8.000057 -7.407076 1.677015 4.443998 2.4736648 1.0272664 2.2526069 2.595986 1.4901989 -2.212834 0.81236905 8.446224 -0.4946213 -10.663916 -5.0567994 -3.696742 -1.6594799 -1.5715084 -1.0136392 6.645255 2.4824145 1.4019597 -5.293086 -1.3783368 -3.1279936 2.4004998 2.2917154 -5.018862 5.0040793 5.9791946 7.3961177 -0.24315292 -11.143856 -4.8921547 3.8028483 -7.2354507 -3.3301651 1.1524158 -0.17192784 1.5048809 -2.7924805 5.334436 3.1422133 6.8298287 -0.630965 0.7974353 -0.99242705 0.43688285 0.33411413 11.623793 10.114428 -0.643379 -4.751281 5.2756143 4.7663517 -0.25683132 -2.767056 0.6677832 1.135638 7.2086015 -6.5490246 -4.7136335 -3.8965294 9.404494 2.6699686 2.1164973 -4.361908 13.793021 -2.1060214 2.5708644 -10.782786 -2.122445 -3.5114324 5.5183315 3.471727	Methyl alpha-L-rhamnosyl-(1->2)-beta-D-galactoside is a methyl glycoside that consists of methyl beta-D-galactoside having an alpha-L-rhamnosyl residue at the 2-position. A core disaccharide from the Streptococcus pneumoniae type 23F capsular polysaccharide antigen. It is a disaccharide derivative, a beta-D-galactoside and a methyl glycoside.
114801	-0.7472825 0.8813066 -0.33238906 -2.1448867 -1.8333075 -1.7304976 -0.35276103 1.0653725 -0.7718928 1.1578628 1.0333353 -2.6888213 -0.046449248 -0.048806787 -0.31899086 -1.2131261 0.2385048 -1.0688115 -3.3482258 0.20531163 -1.6402371 -2.7447267 -1.1196687 -2.566874 -1.0758034 0.27241674 1.040306 3.1535485 -1.2105024 -2.3925533 0.08012042 -1.6477746 -0.7155437 1.8825847 1.8409185 2.0264773 -0.9249347 2.0435793 -0.61395824 1.9189883 -0.08141658 -0.36500967 -0.24522853 -1.525655 -2.650359 0.08601665 0.071348324 0.9758528 0.1250788 2.6840532 1.9752718 0.15214507 1.2812212 1.690023 1.4609462 -0.050126642 1.2132726 -0.26100627 0.19772923 -1.3918297 -0.3987789 -2.8890445 1.727751 2.934123 -1.1281043 0.6358528 2.0516903 -0.20368646 0.5077888 0.5357807 0.91660213 2.254271 -2.961348 0.45996648 -1.4249878 -0.5291872 -1.6989985 1.2650048 1.0282667 1.4635663 -2.3115182 -0.3640984 -0.41391423 1.5161786 1.5793273 -1.8402123 0.96242416 0.66271704 3.2354746 -0.58699447 -0.9380791 0.47263163 0.6555028 0.8902156 -0.34835887 1.2926975 0.5565273 0.3097132 -0.3611861 0.2174356 1.2869734 -0.48054892 -1.7613105 -1.6400588 -1.014611 0.26251972 -1.6276029 0.46116835 -0.040019706 1.4703437 -1.295555 -1.2352748 -2.9064891 -0.08580239 -0.103019275 -0.4702701 -0.25515354 1.7408147 0.5893705 2.3360243 0.825644 1.1514595 -0.5215596 0.2410048 -0.2665936 -2.413225 2.747892 2.9540815 -0.9357573 1.05392 3.2562103 -0.19269103 -2.961943 1.3038214 1.710374 -0.6191881 -0.8013795 1.088764 5.2051992 0.80935824 -1.8752795 -0.26796654 -1.3790321 2.3488147 2.521762 -5.002434 -0.62810016 1.2542087 -1.9146272 0.6077188 -0.54985505 -0.8303686 -4.0890636 1.9519107 0.53701985 -0.47719607 1.7706758 2.3818443 2.8604062 -1.2503179 -3.1433444 0.8180356 -0.30910277 -2.8981895 0.48622954 -0.64877355 2.0227075 1.9510084 -1.5798525 1.1164409 0.13031222 3.100439 0.06654161 0.7980374 -1.2552053 -1.0674938 3.5047286 3.1884136 -2.5645444 -3.5777936 0.87376297 -0.413169 -2.4297123 1.0368041 1.6065669 1.1169906 -1.956654 1.5194724 0.7733436 2.0476618 1.3326526 3.4518445 0.3536737 -1.1549902 0.28032732 -0.2951945 1.5242699 1.4910673 0.6415977 0.49166694 -1.2761803 0.072529785 0.9516643 1.9262788 -0.08953245 -1.0899944 0.6382092 -0.016005278 0.95641243 0.71403867 0.4768061 -0.25077617 -0.1586844 -1.3424712 0.34927434 0.47754467 -1.1697297 -0.03508182 1.8167977 -0.0835236 -0.4539098 2.069115 -1.4297384 1.5430225 -3.8213956 0.8990565 -0.7257657 1.8293581 -1.6908988 1.5871311 0.958422 1.0115317 -1.7640924 -2.0271742 1.6642019 -0.14786604 1.4683231 -0.48019448 -1.1685387 -1.2046144 -0.48867658 1.5048218 0.78234625 -0.6868937 1.3860362 -0.30869666 -0.57948285 -0.1347828 -1.5705491 0.4291036 1.9379928 0.4361925 -0.1985338 1.0907896 -0.4258927 -0.8228315 1.9156507 -0.4848977 -0.36974403 0.0268455 0.68606716 -2.0122294 -0.37718883 -0.26283616 0.7924482 1.8189754 1.2466804 -0.23747835 1.757648 -1.5285792 -0.42563027 -1.1286412 0.33881697 1.4251548 2.1502047 1.2499276 -0.39166093 -0.117915 0.3773461 -0.7793626 -3.1413774 1.3779631 -0.09035601 0.43224466 2.3040378 -0.26837465 -0.63012946 0.067815885 2.3930957 0.8275498 2.839353 0.74513453 2.3007424 -1.927144 -0.65703213 -3.777788 0.38116944 0.47805217 1.0689212 1.4366696	5-hydroxyhexan-2-one is a ketone that is hexan-2-one in which one of the hydrogens at position 5 is replaced by a hydroxy group. It is a ketone and a secondary alcohol.
41781	-3.0241652 4.094541 -3.745136 -6.599499 1.9284294 -7.568854 -6.6822376 4.260432 -4.10946 1.619668 7.4763637 -6.379272 1.8989182 4.440338 4.8050585 -4.0154767 0.37030602 -1.0418682 -9.498867 4.8899527 -8.310389 -3.0225492 0.31905693 -5.970756 -0.7723001 -1.2515861 2.2113507 6.938231 -5.4348793 -5.8605366 0.078660384 -1.6793749 1.5172147 7.1751866 -0.065827765 7.43969 2.2756207 3.4104435 0.51101536 0.9625356 -2.3061717 2.1652482 1.0827066 -2.505176 -4.091528 -3.5043974 9.255411 -4.909033 -1.9184908 6.9230886 6.922414 2.0649853 5.74597 3.666793 -0.2930076 0.6725508 -1.4883803 -0.29436326 -5.875553 -2.191872 2.9515977 -0.8161375 2.2051983 1.5115436 -5.409945 3.5204492 1.9922558 2.854456 -1.1146995 1.7130959 1.1116812 2.962593 -5.4126997 -0.32288483 -5.0597568 0.8662938 -7.405186 4.3437867 8.040818 11.003213 1.2111585 -1.977805 -0.13840953 3.4491415 -0.8587844 -2.640537 -1.2938132 -0.7390356 9.429052 -1.3192525 -5.027067 -5.4271016 -3.1598783 4.2062135 1.0902686 2.9349318 3.797336 0.50939333 -7.3423114 2.8820026 -3.826429 -3.2644546 -5.947385 -1.1331573 2.232754 -1.7528373 -2.5539265 -5.9894 0.40160054 3.696176 -8.553949 -4.6387625 -4.1383815 -3.220888 3.779562 -3.3597045 4.648768 5.5692687 -0.8321931 9.305166 3.1457896 -3.53038 -4.4621177 -3.1579251 9.25035 -6.2765923 10.949292 4.495616 0.29459155 2.9032266 8.137224 0.43108314 -7.6699176 5.0412374 5.304459 0.73688656 -2.1791263 -6.694328 4.817731 6.575535 -2.8845882 -2.792558 -1.263787 2.2314513 9.662488 -9.823687 -3.5310664 3.212859 -8.08093 -0.50421304 8.415692 -5.698497 -8.69183 1.9345492 -0.28711376 -3.6215065 2.5451827 -1.1354346 2.2164898 -7.6677384 -1.6172333 -1.229521 -7.741541 -2.0562246 5.206053 -5.2179427 9.141992 4.449621 -4.82684 -4.5622315 -0.57164675 -1.4876804 6.98448 -0.13302398 2.24476 -4.616712 5.7130914 4.1738176 -6.4278684 -3.4726298 7.259933 2.3900359 -2.8385746 1.2612383 4.7035127 2.7849376 -5.8750787 4.6336164 -1.5033551 2.3466902 10.412329 0.15484193 0.9973789 -2.4511523 -2.8236303 -5.3409734 2.37952 -0.75037706 0.77131474 -2.6334352 0.48962063 -10.976641 3.1573217 5.2298274 -2.9483435 4.7455573 1.4915826 1.0037361 8.213295 6.0430694 -2.2271848 6.925417 1.353667 4.952596 4.2695775 3.4551055 -3.2037463 3.2682965 -2.781643 -0.8098316 1.5417664 -7.868737 -10.488378 -2.2492385 -5.6154156 0.6383321 7.341759 -2.2522573 2.0410964 -0.8154959 -1.0798237 11.152341 -0.27495855 -4.2064714 0.3226131 3.1909616 -1.1394844 1.12284 1.5703309 0.7731944 1.40104 -2.808038 -2.545848 -0.84170336 -1.1433927 -1.0119472 6.6629844 -0.9691199 -5.4946475 2.0022972 1.8033272 6.2997036 7.5578785 -0.77362436 -8.458496 -0.19780664 4.746196 -2.227034 2.0456946 -4.3649154 0.45866644 -2.1098516 -3.5696988 5.4464045 -5.0420623 -0.31892204 -1.6015998 4.173981 1.9660598 4.7045026 2.4230509 -2.8426087 2.9578848 8.596168 11.271847 -8.389934 3.5973816 5.6703014 2.687692 0.20848519 -8.342952 -5.6126966 -3.4815814 9.757688 8.286537 -3.5622025 4.7298226 -1.1042281 4.6412096 -2.7977316 7.702352 -0.64029694 6.477654 -5.159855 -0.514883 -6.261355 -0.6287947 3.4088151 1.395728 2.4267356	Torasemide is an N-sulfonylurea obtained by formal condensation of [(3-methylphenyl)amino]pyridine-3-sulfonic acid with the free amino group of N-isopropylurea. It is a potent loop diuretic used for the treatment of hypertension and edema in patients with congestive heart failure. It has a role as a loop diuretic and an antihypertensive agent. It is a N-sulfonylurea, an aminopyridine and a secondary amino compound. It derives from a 4-aminopyridine.
65259	-2.730578 3.2935224 -2.2096803 -1.2631311 1.3833028 -5.6353855 -4.105346 1.7436627 -2.1985266 -0.6721682 3.227207 -5.0274663 1.459457 4.132602 1.4640923 -0.08590534 1.0267655 1.390818 -9.099441 4.867247 -4.735008 -3.4158132 -0.14334436 -4.581788 -0.16522348 0.4012561 -1.1542634 3.9630651 -2.4951777 -3.2971864 -1.9405159 -1.9617602 4.3596005 2.674889 0.73512036 3.7546387 0.9018264 2.8062155 0.24697874 2.2297394 -1.6301832 -0.18200943 0.24528672 -3.1650121 -2.6944036 -1.4654765 3.7410965 -1.3583912 -1.2675835 3.1600063 3.054723 1.2577326 2.5022569 2.4540875 0.55063194 -0.7071103 -2.321018 -2.8980026 -3.109566 -1.2564276 -3.0318646 -0.2404507 1.6402872 2.7867937 -3.073054 2.7449765 -0.2408836 1.6237025 -1.0189307 1.8693182 1.161064 4.196409 -1.1379098 -1.1821122 -2.04266 -0.06562516 -2.0877726 2.741082 3.8487039 7.1329036 0.3887885 -1.5443211 0.46563643 1.141541 -0.6199358 -0.72388315 1.472033 0.9623021 4.2198334 -0.47558635 -1.2021248 -2.01219 -1.0814921 1.711524 0.12862638 1.7694626 -1.2971706 0.38807005 -6.5965667 -0.13839376 -0.00093015865 -0.88406485 -4.7495427 -3.1117153 2.3691657 -1.1665179 1.7418145 -2.3176227 -0.20854607 1.4467862 -0.19788374 -5.4000564 -3.459068 -1.2014358 3.4603648 -3.1205664 4.7999077 1.9092436 1.4048862 5.0672746 1.1915331 -2.0678859 -5.25181 -0.35846007 4.1887417 -3.373074 3.9413826 4.388576 0.48327166 1.2038682 6.546212 -0.72545075 -6.1160746 2.806687 6.8925214 2.0978642 -1.8109545 -3.659441 4.4303427 3.9851563 -1.9915642 0.0829985 0.8104218 3.3030002 7.7674265 -6.536463 -2.117197 2.0705407 -5.390064 2.1384726 4.927404 -1.2378517 -8.569934 0.5705023 -0.10735875 0.6715283 5.94462 0.45239037 0.6808752 -4.3757896 -1.2413464 0.6868299 -2.436181 -4.4063644 2.9748683 -5.6245875 7.7147293 2.772477 -1.2777344 -1.3753928 -2.937746 0.45813388 4.3679576 -2.3736548 2.2203267 -2.8637235 4.910119 0.2435909 -3.799263 -3.5322096 6.7775755 -1.5785909 -3.7912312 -1.5856023 6.0026183 0.47369656 -5.5198836 1.9809105 0.088605285 0.33587566 8.309079 1.3686466 0.5344071 -2.705175 -4.2007713 0.82611674 2.2999957 -1.0065473 -1.2588574 -3.4509587 0.028951108 -7.2061543 2.7109404 -0.17165759 0.030554116 0.9882829 1.0275521 -0.88417774 4.8870497 2.341525 -1.3113173 5.9603267 1.248381 0.14395118 5.232958 0.87194735 -3.6994138 1.527436 -0.11652227 -1.7484155 0.72694916 -3.8122938 -4.1947837 -0.5786135 -6.765814 0.4821473 0.834253 -3.7006059 0.6699733 -0.9336786 1.0539396 5.8308363 0.8637121 -1.9674096 -1.0965871 0.28807315 1.3439153 0.37587905 0.3946979 0.674642 1.7341905 -3.8792713 -1.7658677 0.76164955 -0.59714764 -3.1833925 1.7986073 0.48487204 -3.0725963 2.1331878 2.5379424 3.9820168 0.5593208 0.22104916 -5.1965036 -0.08443378 4.039309 -4.8827653 1.9189402 -3.0409706 -0.5026484 -2.3537054 -3.2392702 2.199112 -4.0771933 -0.5609206 1.865622 0.82042783 1.4503444 0.63057333 0.49675986 -1.1362054 0.8190788 6.9410453 7.948373 -3.3923304 2.6267788 3.1573896 -1.9012028 -2.2820199 -5.065354 -5.564509 -3.3918388 4.3251815 3.1424022 -3.2238576 2.7887375 0.15364091 3.8607514 -1.8787198 3.8295324 1.011325 4.1246233 -3.8407927 1.2965372 -1.2196163 0.9448474 1.5351884 1.8632404 2.3918316	6-chlorotryptophan is a tryptophan derivative that is tryptophan in which the hydrogen at position 6 of the indole ring has been replaced by a chlorine. It is a tryptophan derivative, a non-proteinogenic alpha-amino acid and an organochlorine compound.
146672235	-0.57944673 9.652885 -9.138151 -6.041199 -2.6642504 -9.681892 -7.4003515 4.7350616 2.6262126 0.11669783 14.413575 -16.218975 1.2954633 21.285234 7.782643 -2.6243079 10.839067 3.4280882 -20.520277 4.926707 -2.5889184 -12.8630085 3.8695385 -7.1812406 3.6606433 -2.5777428 -0.41456935 16.179928 -4.2130413 -8.259271 -2.5189834 0.66214204 6.6011257 7.63903 1.7598537 10.546438 -1.343087 3.5748415 2.3801808 -3.00123 2.014363 0.55080277 -1.4124951 -17.438816 3.715394 -1.9234984 15.144555 -7.957071 3.1467156 7.8671474 10.453988 -0.38976294 4.397058 11.32608 -4.0234513 3.4998899 -11.142542 -11.339984 -4.8083854 -1.8773278 -6.043414 -0.8948474 -6.1003227 -2.1308882 -6.1740217 0.42095253 4.2618513 12.14507 -7.2962027 12.215929 8.501353 -3.6768386 -0.7005059 -3.8766003 -4.2907104 -9.749381 -12.512753 16.91803 21.103136 19.604462 0.49423125 -10.155392 0.3385924 1.6384716 -1.3729104 -0.8127851 -1.3699994 -6.544612 13.874468 -8.104799 -3.619589 -6.8592725 -3.83033 -0.58828294 1.2446607 7.308051 4.8770323 2.035469 -9.118853 2.741911 -1.8253409 -17.656464 -16.639532 -3.6617527 12.609433 -1.8506062 -1.1762298 -5.320418 2.3597498 -3.372531 -7.6320176 -4.935513 -3.300446 -2.9799318 13.598039 -4.2455983 3.2135024 -5.520762 5.097957 12.950219 10.362755 -0.54373664 -11.84901 -6.149605 14.767857 -9.065825 10.892915 6.161491 -5.6683793 4.8261642 7.1676717 2.1415956 -16.221102 -1.8961644 19.183681 11.425751 0.2875031 -6.368329 8.016773 18.918005 -7.1587315 -5.1086464 -10.107073 7.528856 15.026228 -9.434963 -7.57128 2.1028743 -12.348551 1.2093955 16.74716 -6.29521 -31.57208 5.912919 -4.13277 0.9008477 12.105995 2.6095533 -7.9861245 -12.583542 -2.259798 3.5906415 -5.812459 -2.7672617 14.479897 -10.555893 18.001488 8.633286 -4.2178817 -9.860809 -3.1490421 0.20690927 10.9491825 -7.109922 -0.634481 -3.6443143 8.431648 1.044585 -1.6080474 9.187231 7.9807506 -3.9199016 -13.63889 -8.976241 1.4510449 -5.707322 -13.669897 11.967433 -0.23940161 0.21753918 3.8533103 3.1676075 1.8775871 0.2637282 -15.630753 -4.398137 6.553106 -7.944056 -2.4526472 -1.6861632 1.8185468 -17.954142 2.9254844 6.394474 0.6921109 3.3302093 -0.9500575 -7.5963674 11.169172 1.5694897 -1.1915315 18.680782 1.3068678 2.9123588 6.42346 -1.3268676 0.7990563 9.920635 0.31977916 -4.9474487 2.6639764 -14.757035 -7.746658 -0.3766511 -10.536331 -3.592114 14.690617 -9.804193 5.8119717 -13.525959 9.862289 17.729574 6.274759 -5.077693 -7.0237446 -2.1067636 -5.788844 -1.3348938 6.2834473 -6.6778946 -1.0123127 -15.572954 -13.257357 -0.19090044 2.235282 -8.627244 8.137415 1.2650431 -2.4742415 0.17035508 3.2019763 10.851365 7.4060564 -0.3461593 -4.868333 -3.153316 6.155013 -8.122045 4.462608 -11.857499 2.7266288 -13.841152 -10.729415 7.552627 -10.239239 3.2257862 4.007057 2.0864713 -0.30752063 6.4983644 7.386865 -0.9665399 1.9621269 20.353695 16.894619 -2.9670997 10.811966 8.094715 4.1607823 -4.625098 -20.694998 -14.709811 -10.575224 13.296964 12.631622 -12.745617 4.4603467 0.38518298 14.391671 3.6017134 -1.5932152 2.6689465 13.040277 -4.89443 4.428429 -10.685239 8.537224 0.8368625 3.8891788 11.896537	Cladofulvin(2-) is a phenolate anion that is the dianion of cladofulvin, obtained from the deprotonation of the 6 and 7'-hydroxy groups. Major species at pH 7.3. It is a conjugate base of a cladofulvin.
95069	-0.61296505 6.430677 -2.696659 -3.3209584 1.8623413 -5.590767 -6.809845 3.9327917 -2.9433985 3.013418 4.3746095 -5.9320016 0.13752295 6.03427 3.0684075 -2.9663622 0.8304279 1.2406733 -7.901326 3.5316212 -3.945085 -1.451003 -0.67316514 -6.053282 -1.3326572 -1.148151 -1.1651037 3.9771004 -0.8382233 -4.257002 -0.6129267 0.07288669 1.9913762 3.5589442 0.88705134 3.9555078 2.4506207 1.998906 2.0141559 -0.40521246 -1.7480484 4.129083 0.86980766 -2.0735693 -3.0627089 -1.3441758 6.401491 -1.996954 -1.0049586 2.7632356 6.115097 0.23694612 1.6547159 3.4909303 -1.3309317 -1.7838678 -2.4315748 -4.260838 -4.3269167 0.104937166 -0.7351319 -0.44878346 0.08226974 1.6641802 -2.4759734 1.0686271 -1.4482003 1.2869616 -1.2384338 2.6399875 0.17661658 1.552591 -3.0910566 -0.4943392 -1.9386402 0.51395595 -4.4552507 4.8180857 4.8353577 5.0883675 1.8493779 -3.9166007 2.5545537 0.82845193 -3.4334826 0.11059883 -0.13166182 -0.5075306 4.6242075 -2.3799024 -1.9164529 -6.223711 -0.09205666 1.1903636 1.3837465 0.7869449 -0.32306004 -1.568225 -5.3122997 0.3640436 -3.5544295 -3.474789 -4.3435655 -1.7429023 3.30296 0.09237538 0.10871144 -2.6652153 0.6856768 2.3381386 -1.588365 -3.3975897 -4.920781 -3.154262 6.456926 -3.4777658 4.3904805 2.9440653 2.043805 5.0531282 2.446225 -1.6750234 -6.4725266 -2.4496756 7.5683837 -3.3228471 6.8718495 4.304645 0.1280174 0.34229735 3.9391904 1.498194 -7.89329 1.958509 5.9835434 3.3320212 -1.6853952 -4.6473784 2.150611 5.0884213 -1.7263918 -1.7826588 -1.2981473 4.592314 7.7491603 -4.0960526 -2.2038844 2.2892911 -6.275569 1.5119084 7.3559155 -3.322715 -10.613019 1.1418401 -1.2019832 -1.0165575 3.175346 0.46317017 1.2610466 -7.5164413 0.18773451 -1.6449661 -4.8411574 -1.8138015 4.2416854 -4.4893217 8.958 3.151235 -2.259539 -1.9684391 -0.18009543 -3.7766948 6.929898 -1.0519747 3.95442 -2.3658104 3.575797 -0.7315369 -2.5616088 0.9867927 6.198485 -1.3908201 -2.7838364 -1.0822028 4.5479536 0.023435876 -6.312156 2.4718456 -1.9680399 -0.96890014 8.198327 -3.0101056 -1.9063522 -2.9519129 -5.0087705 -2.6541035 0.9043505 -1.0040619 -0.5950892 -2.03927 1.2334569 -6.5549493 0.2831155 3.5146856 -0.3263316 1.4300593 1.5048665 -2.5483525 7.8448243 3.2693167 -1.4376634 7.586424 3.102199 5.216062 5.8027534 3.1558213 -2.3239625 2.6899812 -0.60644644 -3.602784 2.1207595 -9.398336 -6.5984316 -2.405512 -7.986744 0.70345134 5.7761984 -2.9397485 1.8066862 -3.209829 0.65751857 8.199607 0.685605 -3.234137 -2.3256478 0.914342 -0.86529964 0.22496155 2.0432749 -0.6162408 1.0963938 -5.6304674 -3.2348204 0.45584238 -1.1320561 -3.156249 3.2520015 0.8293312 -3.3625853 2.244002 2.6730547 4.131101 4.319857 -1.2625551 -3.6949522 0.76320493 2.880673 -4.2954135 1.0679511 -6.741515 -2.2564209 -2.126977 -6.890868 4.279875 -5.9679275 -0.4318887 -2.92956 0.3767373 0.6042689 3.8388326 2.1471465 0.44861305 2.248663 6.82923 9.462353 -4.424467 4.0828 2.5120037 -0.836833 -1.237124 -3.4943037 -6.217581 -1.3148255 5.4538627 1.353013 -1.8152435 4.3788757 -1.985134 1.8463953 -2.6470127 1.1606574 0.45493928 4.5021973 -2.9142377 0.5425966 -3.236941 1.2083055 1.1482046 -0.5934154 3.0610652	Phenazine-1-carboxylic acid is an aromatic carboxylic acid that is phenazine substituted at C-1 with a carboxy group. It has a role as an antimicrobial agent, a bacterial metabolite and an antifungal agent. It is a member of phenazines, a monocarboxylic acid and an aromatic carboxylic acid. It is a conjugate acid of a phenazine-1-carboxylate.
91746127	0.85530657 4.863646 -1.8607328 -1.7201288 -0.70765877 -3.9962254 -4.505057 1.6325108 -4.1934266 6.0326576 4.158025 -5.5133877 0.18045983 3.2159085 1.846637 -2.6747246 2.725889 2.6768916 -8.656604 1.8223665 -2.8019526 -5.466311 -1.3352501 -4.928253 -1.9256608 5.279961 0.5141672 7.580538 -1.363442 -6.0392485 -0.66713524 -4.4748106 -0.585266 4.9257145 6.697792 3.5474627 -2.472008 7.532953 -1.1464775 3.067016 -1.262031 -2.5383303 2.4757867 -2.6568112 -5.610223 -0.5612778 -0.337877 0.88755965 -0.8021922 5.1529074 5.4801464 1.3945825 6.0206122 3.5125573 2.512846 -1.6626643 -0.47887102 -1.389137 -0.38705856 -2.3826816 1.9303374 -6.044727 -1.0660908 6.5211186 1.1633033 -1.1983764 1.9164145 2.6363845 2.7633047 -4.780366 1.25319 1.0091649 -3.9743812 0.57379156 0.9166661 -1.4817626 -1.9568088 5.8256893 1.7076645 1.9768077 -1.7500058 -2.0242078 1.6895257 5.1798944 2.2795842 -0.88115704 0.94237727 -0.14644516 6.452459 -6.157964 1.5254334 3.6939745 5.1310606 -1.442216 -1.5103365 0.56197155 -0.6180839 0.68026716 -0.022894025 -0.19922096 0.65508336 -1.1609796 -5.41602 -0.8825846 -1.0547519 2.918028 0.25023592 -1.6667979 1.0184398 5.430988 -3.7246015 -0.13336453 -6.580633 -2.4076028 1.3794408 0.3450209 -0.3938068 3.185142 3.4850016 5.1596284 6.825083 0.37295553 -2.9132075 -1.2907336 5.6123595 -10.952094 7.6194215 6.8528233 -2.8111417 6.129016 7.761654 -2.8076973 -4.1001644 2.1893635 6.8074074 0.78548217 3.9438164 2.416625 7.733636 4.170943 -2.0673015 -0.7786839 0.0014488697 4.512859 7.2099214 -7.254271 -3.008543 5.181294 -5.095316 0.27206117 1.9876533 -2.4167638 -8.980053 0.8134398 -3.1924284 0.89476293 4.7730865 5.279033 8.869824 -3.3182318 -8.263643 2.9172168 -3.3766582 -4.282284 5.074847 -1.1191516 4.945005 6.334362 -5.588404 2.5668223 1.2819644 5.2529507 1.472065 2.00641 0.22003713 -0.73674786 6.534009 3.6352148 -3.8421257 -2.0066032 1.45182 2.0217526 -4.994662 -0.710017 5.308051 0.2135672 -4.5899057 1.3444479 2.6722157 4.631123 2.6381574 6.3500857 0.1621846 0.25137356 -0.38381246 2.7022007 4.7116156 4.2741857 3.2561355 2.0505707 -2.9005115 -3.1042218 1.6427819 3.4987261 1.1176271 -2.6979132 1.5398946 -3.3370113 0.9746045 -0.37868196 -1.1342381 2.895375 4.612185 -6.8554096 3.2834136 -1.5097959 -3.1261084 -3.389122 2.848722 -4.0565863 -1.0110251 1.9210215 -4.8965025 3.8104627 -9.987412 -0.081498325 -3.753182 0.046584494 -3.3734512 1.6041737 3.3973975 1.9263585 -0.83609444 -4.5331745 -0.42670563 0.8831503 8.236741 -1.5331184 -4.4593396 -4.4886627 -2.2484927 -2.0684884 -1.5903018 -0.23291042 0.10441142 -0.39661822 0.6570533 -0.38989744 -3.7283115 2.050847 6.6603856 1.8218938 -3.5812109 2.486788 3.1397212 -1.1173453 7.482607 -3.2762508 -5.6775246 -4.2926936 0.6981568 -4.4157834 -3.549399 -1.2673035 -0.69067335 0.123612 3.0443742 -4.84118 4.262189 -1.4002182 -3.6133642 -0.95633864 0.53342247 1.7005126 1.278367 5.604491 -0.85340464 -0.5986471 3.7722812 -3.811871 -5.2337112 1.2685449 0.4435088 1.1759967 5.3378577 1.1395311 -0.97903425 -0.95482635 5.6709414 4.128098 1.9873557 -0.21706173 6.255255 -0.60709727 1.700187 -4.3602734 4.96463 -1.0189909 1.5348859 4.473623	6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid is a carbocyclic fatty acid that is cyclopent-2-en-1-one which has been substituted at positions 4 and 5 by 5-carboxypentyl and (2ZZ)-pent-2-en-1-yl groups, respectively (the S,S stereoisomer). It is an intermediate in the synthesis of jasmonic acid from hexadecatrienoic acid. It is a carbocyclic fatty acid, an oxo fatty acid, an enone and a polyunsaturated fatty acid. It is a conjugate acid of a 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoate.
24892747	0.3697151 7.5082927 1.2286066 -5.556304 -0.9766212 -9.853231 -0.42293492 2.5678656 -0.30962443 1.0550013 6.1138453 -5.546095 -0.31683666 0.19152562 -1.1670053 -1.9545873 -0.32811666 -0.46998274 -9.871053 5.792839 -6.4663496 -4.807084 -3.7371526 -4.222262 -4.9382987 0.20931378 1.4640667 4.907254 -2.385889 -4.95674 1.4060118 -2.2017806 -1.5519123 5.0421953 6.856227 3.5952926 -0.52227217 4.884367 -0.3932944 2.4809573 -3.0163398 0.4147665 -3.1117442 -4.1760364 -7.9894214 -0.89693904 1.4835348 1.5929514 -1.4729027 4.6659575 6.874132 1.4539292 1.2331287 2.218861 5.710012 -1.9699491 2.409813 0.8718529 -3.320892 -4.17762 -0.7135411 -5.286118 6.506986 7.9630537 -4.102337 3.477304 4.161119 1.9609596 2.264317 1.5528716 -0.78496987 5.9580717 -7.840422 1.2544907 -3.101908 0.3343321 -5.987314 2.9569314 0.7788774 6.3482184 -5.0468864 -2.1899421 -2.3809555 3.2631123 2.011473 -2.8776925 3.6051998 4.0053983 7.69992 -1.445751 -2.2655683 -1.1381688 -0.3540979 2.2874124 -1.7058395 2.5899513 4.3225474 -0.09331195 -0.17934605 1.3459035 5.2082334 2.2791872 -3.9421368 -2.7282894 -2.0414844 -3.9068735 -1.3490415 -0.30644616 -0.40443325 4.8703704 -4.2300205 -4.633331 -4.8053827 0.899541 3.6305692 -0.80467635 -0.91779387 2.362118 2.5483236 3.3307161 4.1493344 0.56283313 -7.4684873 0.18552491 2.6822267 -6.630618 9.894272 8.691752 -0.5768032 3.5013375 7.0313444 1.6404912 -6.8631024 6.809683 7.693142 -1.4363512 0.70213675 0.5898685 10.687648 1.9069623 -1.8599255 -1.9341052 -0.33677572 3.35645 9.422716 -9.762794 -1.7830474 7.916478 -6.0367217 0.8601985 3.8137197 0.39878014 -7.2452416 2.2310975 -0.78097177 1.68742 5.9465466 6.4011245 7.721742 -4.050627 -5.971547 -0.20195618 -4.757378 -4.369385 1.4373585 -4.674742 11.314227 2.565954 -5.255542 0.90437573 1.1732695 6.17967 2.5053124 0.46299997 -2.378986 -3.2779279 10.767568 6.670711 -4.8207808 -7.5692344 1.5227493 -0.90438586 -3.9559069 2.0241938 4.529422 2.015393 0.0020567589 1.0701858 3.1713848 2.978908 5.2341895 7.510569 2.58716 -3.8651342 -0.83370924 0.5894138 4.479682 1.5338719 -1.066431 -0.7601328 -4.7170453 -2.2946312 4.7514086 5.5231843 1.8760551 0.21226804 2.4814606 1.7683676 3.63626 4.7978497 1.2693648 -1.8700104 -1.5672175 -0.55552423 -1.5192606 4.0631294 -3.568481 2.7273774 7.255608 0.44337404 -2.2423196 0.74025404 -2.7350857 4.1893005 -7.7745037 -1.114601 -4.0037546 3.280598 -4.3098326 3.2488885 2.587298 4.987122 -5.7916346 -2.5737116 2.1380122 0.32696822 5.849481 -1.0002203 -3.3035545 -0.92704636 1.4685156 1.8217553 1.1484288 -2.341638 4.7232738 -1.5626075 -3.30374 -1.8718876 -1.6443579 1.0774934 4.5448627 1.9620669 -0.17326161 0.9325386 -0.24186733 0.8124212 2.4049318 -4.938582 1.0253254 2.587479 -0.027138188 -3.3687556 0.44374114 -0.08706981 4.559507 -0.27195102 2.732663 1.7258062 3.618213 -4.3181543 -0.6943541 0.23141369 1.8899345 -1.3522621 7.551939 3.9747307 -0.49074852 -4.473194 -0.0724199 -0.30411154 -0.8198501 -1.1028951 -2.701776 2.283743 5.8061657 -1.9035416 0.97938806 -1.0585396 2.6479912 -2.0834105 6.5577054 -2.8721018 5.4169617 -5.466431 -0.906723 -7.657512 -3.145013 1.4467386 3.332158 3.8452585	D-alanyl-L-alanyl poly(glycerol phosphate) is a poly(glycerol phosphate) compound having a D-alanyl-L-alanyl moiety attached to the hydroxy group of the repeating unit. It is a conjugate acid of a D-alanyl-L-alanyl poly(glycerol phosphate)(1-).
5569	1.8849595 8.534646 0.4795631 -1.8829552 3.290196 -5.8208923 -9.50419 2.5429628 -5.1413565 6.9780693 12.054603 -7.393212 0.5133496 5.1444225 -0.14650217 -0.6933621 2.5996132 -1.8282689 -9.695532 5.214629 -11.536421 -5.368893 2.3533387 -8.429346 -5.7497954 2.3114717 0.0030897353 5.048433 -0.3169438 -5.4673324 -4.2971387 -1.1072083 0.99514586 6.954397 0.067362145 5.8792744 3.4127557 8.407169 -0.40351632 3.0208468 -4.899826 -6.750226 -1.1994978 -2.880554 -3.1850553 2.0986943 7.485104 -5.4554057 -1.316104 0.32881415 7.730277 1.5132315 5.726612 4.0705204 1.1413425 -0.65077955 3.4728584 -4.7449064 -6.7975206 -1.5771245 2.5540648 -1.0782713 2.226021 1.9726343 3.88736 3.060681 4.5333567 1.2485173 1.8436253 0.97160506 -1.058262 -3.1076696 -0.5562501 3.1642528 -4.3317943 -4.8545666 2.1870549 4.3634257 13.774455 -2.5597064 2.9543695 -5.583181 -2.551896 0.52714545 4.559284 -4.774244 1.5053393 3.8570666 8.773479 2.2829995 -2.955325 -2.4698937 0.32241005 -0.06457917 -1.8335338 3.802074 6.5162086 -3.3606508 0.33863398 4.3955607 0.74987686 -0.023689687 -0.7852652 -0.3727391 -7.53201 3.3446865 2.242863 -1.0291007 4.1801414 4.429535 -10.962669 -0.1803036 -2.8673952 -2.71963 -0.96375275 -2.5930564 -8.807425 1.9061178 1.0254371 5.6128087 9.735577 -3.2215676 -7.0371 -8.704452 5.7286654 -7.400552 9.238189 8.192938 0.25548735 6.1528935 4.0186677 -8.933485 -11.173054 7.239723 4.757039 6.362277 2.4037764 -8.390212 6.528548 1.6980692 -0.72551286 1.7671112 0.37147897 6.0965953 9.473617 -8.526153 -1.8619528 9.871796 -3.9547803 2.5817332 2.7266324 -6.002106 -5.9206166 0.939471 -1.6016973 -1.8966179 6.155493 3.89946 1.8536879 -0.57152635 -3.4411383 0.3059137 -7.612594 -0.82637316 1.5381521 -2.7715259 9.366544 4.981029 -7.4838367 -3.383119 3.5657694 3.967513 7.5015626 -2.4502265 8.266086 -5.0132666 14.012124 5.284411 -7.6656847 1.2652757 6.125297 2.0114107 -6.0058913 -2.2978323 4.7721767 1.8487291 -8.421205 6.4343653 2.8312001 2.416448 8.8717375 7.386268 -2.5335135 -4.390409 -6.0697823 -2.3160021 2.4886863 -0.99311125 -3.364944 2.6243005 -1.6302766 -5.0408072 3.545556 2.6681159 -0.9420615 -0.4299531 -0.30688736 -2.4005256 3.1795065 6.2979183 -6.4809494 7.1769166 3.0708776 4.2144747 5.837639 -0.48499897 -3.8334794 2.0277636 -4.414503 -2.0111294 2.1408432 -4.41068 -6.591841 -3.8203516 -6.16563 -3.640874 9.674851 -5.2982845 3.9153566 -6.0840554 4.021076 12.168922 2.2616866 -2.3212237 2.3308203 4.949053 -3.7082798 3.7894948 3.6106603 1.6481097 2.9290879 -3.1064625 -2.1604857 5.292291 1.8361274 -0.7941969 10.074101 2.916136 -8.459233 4.5202384 1.8039743 8.919245 10.704671 -2.0597656 -9.911503 -4.722744 5.877831 -7.8989954 1.175542 -8.481244 4.2268543 -0.55191547 -0.9027437 1.3338733 -3.0551057 -0.74511266 1.5601645 0.063573375 5.9879894 4.8291736 3.9464498 -0.5515926 8.521243 7.7876434 15.367192 -4.1690392 4.3168583 0.32109892 4.2532587 -3.5800428 -10.9335375 -3.6460364 -8.583338 3.6466749 7.4767356 0.27650312 2.419212 -6.451957 0.51487803 2.3973975 9.0491705 5.800685 6.695504 -5.721899 8.564411 -6.5802464 0.69535846 5.7149367 4.6569653 3.0864995	Trifluralin is a substituted aniline that is N,N-dipropylaniline substituted by a nitro groups at positions 2 and 6 and a trifluoromethyl group at position 4. It is an agrochemical used as a pre-emergence herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a C-nitro compound, a member of (trifluoromethyl)benzenes and a substituted aniline.
65073	-0.40651205 4.08643 -1.7814413 -1.3593416 0.1612814 -2.9228675 -4.6512027 1.6666646 -2.1285741 1.0790105 2.0653257 -1.7844568 -0.28124955 4.055687 1.5401713 -1.4763081 1.3986443 1.6021358 -3.7452998 1.8512012 -1.8691344 -0.83274907 -1.1924741 -1.7023666 -0.4012331 -0.6299486 -1.9191464 2.9199555 -0.14262952 -2.578436 -0.4617054 -0.16431928 2.042677 1.5844111 0.7984439 2.4093528 1.6428021 0.36290702 0.11094619 -1.0341307 -1.4817209 1.6346201 2.242738 -1.4601501 -1.2943999 -1.7870336 3.8415062 -2.0525837 -0.6727349 0.52094674 3.5948849 0.048004612 2.0554762 1.5453826 -1.754179 0.4134227 -1.7308944 -2.6188672 -2.7097528 0.36856547 0.6061335 -0.19015187 -0.8396244 1.4181793 -0.10523738 1.4449072 -0.5115553 0.9822231 -1.6035168 2.1015828 -0.30164602 0.79902136 -0.75445014 -0.5001374 0.17419657 -1.0331976 -1.9258474 4.8343844 3.5447543 3.5095477 1.3657837 -1.9097754 2.6787326 1.0194113 -1.434835 -0.97373044 1.6853861 -2.7788503 4.9954133 -2.4215436 -0.90499145 -4.2020144 -0.44398528 -0.4332862 -0.84386766 1.3679798 -1.282201 0.010467701 -2.6255713 -0.12769802 -1.8798602 -3.4762185 -2.9280915 -1.8308669 3.2305844 1.0136477 -0.1363883 -2.108487 0.8072168 0.84548664 -1.4444218 -2.117712 -2.231785 -2.2236705 4.305977 -2.4832096 1.2627666 0.12929367 1.7770429 3.4822218 0.74986404 -0.52412647 -3.4856553 -0.76178354 5.745568 -4.215793 3.5450811 2.602842 -0.021075502 0.9383447 2.3631635 0.47237626 -4.340537 1.219099 5.1932263 2.3661861 -0.4747072 -2.819448 -0.07024627 3.5933473 0.07252624 -0.4202677 -0.3599946 3.165486 4.60526 -2.4273205 -1.3998158 1.6010077 -3.8903089 -0.2220375 5.2614756 -3.019338 -7.327124 0.97053236 -1.6038224 -1.3198109 1.9864936 -0.7992016 0.05432381 -5.1953335 -0.14073218 0.15231954 -3.099658 -1.5269234 2.6538012 -1.0544183 6.502761 1.970823 -1.0331562 -2.5448732 -0.80504286 -1.2491012 4.174903 -1.3848467 1.6650792 -2.1140087 1.6820376 -0.25326195 -2.2783866 1.7400675 2.7048616 -0.35017017 -3.99545 -1.5932542 1.7805861 0.38969582 -3.8500571 2.3405979 -0.86950254 -0.65058327 4.2773275 -1.0338174 -0.27111658 -1.4479754 -3.191407 -1.464431 2.5279193 -0.5283239 -0.57770115 -0.19281048 0.9854965 -5.818208 0.45429283 2.5882516 0.7418033 1.5475887 0.4861058 -2.1401157 3.3442936 1.3408275 0.28836644 4.7259293 2.3995187 1.0515149 3.259267 1.0742072 -0.47100082 0.6658082 -1.7212584 -1.3752697 2.251153 -6.5578213 -2.8080945 -2.0164495 -4.0754766 -0.877993 4.357561 -3.2500896 1.1390346 -2.34479 0.4748184 3.8261366 3.7459993 -0.8358236 -0.93668365 0.04547319 -1.5110333 0.67134315 0.42287132 -1.5929866 -0.40837896 -4.8619504 -4.9227147 0.77685195 -0.4058203 -2.3156555 3.1190555 0.23566556 -2.972065 0.15370794 2.1130018 3.7204096 2.6011019 -0.513331 -1.7169663 0.5599712 3.6742961 -2.9119468 -0.32938465 -4.6122327 -1.3805479 -1.5517709 -3.8940651 2.5195677 -4.5341644 -1.6063464 -1.8207953 0.32208765 0.94823253 3.3742967 1.3038634 -0.8460244 1.3881642 4.9320946 5.602784 -1.9462543 1.9297135 2.5031657 -1.0713645 -1.0467613 -4.833323 -4.5023217 -1.9069395 4.655372 1.8780191 -2.28543 1.1829047 -0.7114934 3.5723383 0.02474542 0.58514786 0.8809019 4.007727 -1.4141026 1.9690573 -3.057956 1.6982445 -0.05474069 -0.07634243 3.0216396	2-phenyloxazol-5(4H)-one is a 1,3-oxazole having a phenyl substituent at the 2-position and an oxo group at the 5-position. Note that phenyloxazolone is commonly used as a synonym for 4-(ethoxymethylene)-2-phenyloxazol-5-one (PhOx).
54690921	-0.984905 2.261334 -0.52292246 -2.3730843 -1.4858078 -6.327191 -2.1808746 2.3063657 -1.5933702 1.981481 3.1612728 -4.785073 0.835452 2.1355064 2.4552684 -0.87390924 2.4104009 -0.13579577 -5.530884 2.3778563 -2.2555053 -4.336407 0.37898743 -4.896492 0.23913153 0.32747373 0.4945091 3.577131 -2.298183 -3.3666956 -2.0477166 -1.829235 2.5626748 3.119537 -0.60524434 3.365357 0.23672816 2.0221362 1.048746 2.5126858 -2.4054558 1.2758673 -0.27150244 -2.8847036 0.26140347 0.4006653 3.504263 -1.4864163 -1.0892192 3.0939324 4.1428204 -0.113903165 1.4015911 2.8232367 0.7559502 1.1060002 -3.2739015 -2.4765222 -1.0161493 -0.009313632 -0.9362148 -1.9029238 -0.5643284 -0.11795154 -1.8707241 0.7130275 1.9666598 1.0192202 -0.5255645 2.2056098 3.1766262 2.0367408 -2.033266 -0.07544331 -2.7685606 -3.1502705 -4.2239394 2.3336594 3.8718514 3.851112 0.10671915 -3.8266995 -0.80009073 0.3912654 1.3657072 -1.9229531 -1.2203312 0.44092456 3.541194 -0.48074576 -1.0566422 -2.4275086 -0.77836585 1.4578217 0.16452798 0.62728095 1.993158 -1.5179912 -4.5128784 -0.59978354 0.54390097 -3.703621 -4.2486672 -2.2870595 1.6663465 -0.8492012 -1.5431038 -1.9812857 0.6197576 0.86332536 -0.59698844 -1.6899459 -1.8494397 -0.4585628 3.439401 -1.7136254 2.0957515 0.50918335 1.0198978 3.9133053 1.4548451 -1.6370264 -2.1322136 -2.1022038 3.0428948 -2.499769 3.6840248 4.473924 -1.2364175 0.41696596 2.1963525 0.8060577 -5.5278106 0.5198248 5.3544836 3.1202683 -1.2117567 -2.359895 4.18632 3.2530465 -1.8698578 -0.7007859 -1.8938378 2.6714935 5.702927 -5.298218 -1.6840286 0.8185266 -2.0181646 1.4302891 3.8451467 -1.7044466 -6.7018223 0.4681923 0.04258202 1.2718309 4.828799 0.162204 0.6560881 -3.3732584 -3.027601 -0.101260915 -0.10292784 -1.6929972 3.3942137 -3.776512 6.4004135 2.4196434 -2.8366594 -2.2874243 -0.7300253 0.20930341 4.1334515 -0.76007307 1.3115562 -1.2942194 3.437333 2.5401616 -1.6808405 -0.31970602 3.50147 -1.6502079 -5.8982444 -1.2069479 1.4957589 -0.4985704 -4.6554728 1.9553992 -0.1650925 1.1360941 4.194771 0.1008988 1.2454336 0.4152218 -4.344118 -0.54813087 3.8945222 -0.38624716 -0.75799966 -1.9101373 -1.6131433 -3.9740262 0.6744283 2.6132307 -1.7463772 -0.6451682 1.4861317 -0.6192608 3.4295757 2.4975796 -0.12945199 3.8847303 1.0150838 -0.8073683 4.5285378 -0.2677946 -2.0343928 0.8253005 1.4389677 -0.98808604 1.2370937 -1.7249368 -4.5622168 0.014430389 -4.283836 0.82825804 2.9131262 -0.41037965 -0.53857213 -2.1548216 1.5636581 5.001157 0.0044936044 -1.4763446 -1.1997261 0.5345563 -1.3562117 -0.075001016 0.45875415 -1.2895119 0.95191216 -1.6375827 -2.5054257 0.73076624 0.050415967 -3.2319798 1.716369 1.1142336 -2.305133 0.5207243 2.7123437 3.2940242 0.8017347 1.0306993 -3.0624347 -0.64970714 1.9095145 -1.3741984 1.3598477 -3.706063 0.38948163 -4.132586 -2.2071154 1.248394 -4.5252333 0.2765699 0.2138733 0.7719315 0.6693823 0.85269284 0.6495692 -0.40226847 1.493402 6.6641 4.7731657 -1.8858782 1.2195289 2.0897477 -0.6630542 0.07379949 -4.3593526 -2.4605641 -0.72211075 1.7173553 2.404162 -2.8163135 2.1422067 0.3998788 2.565732 0.54448235 3.0813 0.1949673 2.56135 -1.9230572 0.92407477 -2.793105 1.7455137 -0.8753404 2.9314656 2.614097	3,5-dihydroxyphenylglyoxylate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3,5-dihydroxyphenylglyoxylic acid, obtained by deprotonation of the carboxy group.
36980	-2.3186378 4.217123 -2.2766435 -2.217843 2.0170772 -4.790187 -7.749575 1.1576093 -3.626125 -0.56958187 4.054321 -3.1703556 0.026373602 4.1160145 2.3870668 -0.1851301 1.056713 0.7653951 -7.3747826 3.4453394 -4.1877213 -0.8895976 1.4839765 -4.2486434 1.2955847 -0.4715932 -2.4699736 4.278446 -0.20954902 -3.1911607 -2.6025507 -1.4923834 4.140297 2.6202781 -1.2858131 4.8219724 2.4585717 0.34867933 0.6240721 -1.0025908 -2.9623365 0.21189445 2.579722 -4.317613 -1.7320361 -2.9144952 6.5210576 -5.0521307 -1.0199081 1.9129827 4.696118 0.7091532 4.2439756 1.895853 -1.528525 1.413107 -3.9826996 -4.001008 -5.176388 0.43178472 -0.5216773 1.4179015 -0.17349882 2.0064626 -0.7361846 2.566414 -0.7755435 1.523443 -2.5539007 3.3665137 1.0006356 4.3324556 0.32043314 -0.44710487 -1.2186784 -0.8706603 -0.99426234 4.7205324 5.6193023 5.931525 3.15803 -2.3329744 1.1697892 -1.2180989 -2.2082946 -1.1109555 0.9848505 -1.509434 6.391589 -0.5800091 -0.6728121 -6.6869693 -0.08596611 1.4628706 1.0388789 1.7717191 -2.7790346 1.1641047 -6.3367853 0.47932035 -1.3559606 -2.2481744 -4.0445814 -2.2844467 2.8825257 1.0738745 -0.18787527 -2.685795 1.3394287 0.80342877 -1.3381834 -5.3047943 -2.7795637 -3.067258 3.9066696 -3.0751014 3.239336 1.6599487 -0.9333147 3.1399772 0.9723241 -3.2482138 -3.4933043 -0.8620984 5.6002674 -3.0315733 1.93089 2.9200792 0.71778786 -0.6330981 3.3074617 -0.73328954 -5.9060416 2.4646049 4.759909 3.6940293 -2.3696005 -4.1262927 -0.1438807 2.6971433 -0.2676257 0.23069449 -0.09362015 1.1741055 6.513502 -6.295962 -1.889911 1.0581402 -4.8483815 0.6642366 7.6565423 -4.8624344 -7.690891 1.3613894 0.047950387 -0.05788403 3.2061753 -1.5454733 -2.0201333 -5.860139 0.87069154 -1.2854174 -3.9720905 -1.3376827 3.5402346 -2.3585265 8.98943 2.6722286 -2.2606046 -2.329114 -1.6875794 -1.5831463 5.6316433 -1.983304 3.9353216 -4.4263906 2.7544804 -2.9547858 -4.6069446 0.1017299 5.8749304 0.9721288 -4.1868734 -2.1516774 3.8680928 1.4122832 -6.8108683 2.9710963 -2.4744785 -0.61852115 6.799464 -1.5986887 -0.75338846 -2.1898634 -5.1197104 -2.86473 2.9582396 -2.0303535 -1.6981739 -1.4420856 2.8499684 -8.379909 2.2240317 0.85510063 1.1947223 1.2441398 -0.9925224 -1.9351505 4.790669 0.6187429 -2.8699582 7.357726 2.5132823 1.5598766 4.690964 0.40557176 -2.5285144 1.1653076 -1.8456465 -2.173658 3.5415633 -8.227592 -4.513535 -3.106817 -3.939075 0.91677314 5.3850174 -5.3793435 2.3668723 -3.3080888 2.8543625 7.317003 3.6589458 -0.7873371 -2.307208 -0.16414797 -1.4545902 0.5245623 -0.042929642 1.4191911 -0.7871095 -5.466107 -2.4144351 2.644854 -2.57587 -2.6479495 4.4929905 -0.019865585 -4.776221 1.0969301 0.5849963 4.558981 3.6979332 -2.7658865 -3.5127308 -1.3606521 3.6159835 -1.1340461 0.9650991 -5.5516253 -1.0840111 -0.20067729 -4.681111 3.9347157 -5.968065 -2.4760666 -2.3309598 0.6365981 0.12383812 4.0812893 2.1940792 -2.7635655 0.9787061 6.943404 8.531163 -4.677021 2.5808356 5.453245 -1.4964056 -0.50832874 -6.47601 -6.488176 -3.448893 5.9758015 0.9667885 0.0443665 4.064359 -1.4660085 2.849842 -1.2202893 0.4146282 3.2651677 2.735385 -3.5608609 3.7622552 -0.7056214 1.6213461 2.4891598 -0.5287798 2.7980287	2,5-dichlorobiphenyl is a dichlorobiphenyl that is p-dichlorobenzene in which one of the hydrogens has been replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene.
10129991	1.9758788 2.4728198 0.118530825 -2.7862828 -3.2999427 -3.6213229 -2.9750695 0.83303547 -3.3238773 4.1304145 6.298659 -2.06537 3.784347 1.1852635 1.6453797 -3.4001737 3.6424162 -0.14628147 -5.4957423 0.9498714 0.2957024 -3.1248138 -1.5490217 -3.0307243 -3.8450546 -0.66696316 4.006402 6.800958 -1.5635822 -3.8542595 -1.3630717 -0.36374792 -0.9466737 1.7453297 5.7910385 3.504204 1.7345661 0.46628875 2.06597 1.8269718 2.1327856 0.32067344 0.26012862 -1.4568664 -0.7619052 2.5818229 -0.03488124 -0.95722854 -0.94031006 -0.6909895 4.0815234 0.40952832 0.5718169 1.8962284 0.70406854 0.3322224 -2.2460215 0.12130469 0.7233242 -1.613266 2.062752 0.07893872 -0.27736628 3.0677333 -2.672424 2.7141273 2.102675 0.7179869 3.1017902 -3.246107 4.024341 1.1810209 -5.0858836 -0.09602617 -1.9179455 -0.8136023 -4.888793 2.1063416 2.3145864 2.717337 -2.6849992 -0.9130436 -0.4278764 4.1782017 0.9490759 -1.465051 -2.8455822 -2.0922217 2.2776499 -0.6050831 -0.21765278 0.89830035 2.4217508 2.2925122 -1.3724047 0.14504635 1.2343043 -1.2280047 -1.3618402 -0.97312206 2.5569742 -1.890549 -2.1996017 -1.4869323 -1.6377319 1.6492529 -1.6290662 -1.0067642 1.768037 1.0530248 -1.5212016 0.2901334 -5.2140703 -2.7256935 -0.19627175 -1.462895 -1.8258295 4.075555 1.5445449 4.102301 2.757414 -0.8784768 4.3934474 -0.25842157 2.0284283 -5.535128 4.221099 2.931814 -1.2312069 2.1898084 1.4626514 -0.49505064 -4.554606 2.442168 2.1554937 -1.3954582 -0.29526868 -1.0079904 6.38742 3.8088262 0.109460056 -0.17385584 -0.05448242 2.8388178 2.8749027 -7.9460993 -2.3113582 2.4422283 -1.6999089 -1.9461304 -2.305915 -0.28712288 -3.97644 1.8090982 3.36484 -2.3638473 -0.7500799 2.369283 4.64652 -2.0075474 -4.4190254 3.7635357 1.3516288 -2.478497 1.88037 0.2585608 0.8920361 4.837075 -3.4963396 -0.46966603 -0.069761716 5.6607323 -0.31806067 2.3780344 -1.9181763 0.050452176 4.1317554 2.7040792 -0.7923858 -1.666069 1.3323023 -0.74573135 -4.512738 -0.248317 0.07462524 0.22436547 -4.65297 0.46626583 -0.949599 -0.3910243 2.4852808 3.539478 3.1337843 -1.6447027 2.5784035 2.5371892 5.0687995 -1.2290057 2.3986418 2.015888 0.25664726 0.81536525 0.011568263 1.6194674 -1.1845882 -0.8369417 1.963256 -1.4123696 3.1897538 -0.5594889 -0.7196502 1.7599598 2.5748758 -2.0301876 2.605556 -1.6066109 1.0250405 -2.387425 1.2781346 0.52373886 0.12780328 4.5141206 -3.2087204 0.98663324 -2.1474109 3.2934706 -0.92452747 1.0612228 -0.56448555 2.598948 0.28598183 1.8888035 -0.28050017 -1.9934647 0.96503454 -1.1304672 -1.4135076 -3.4892342 -2.804687 -4.0222054 -1.4817826 1.3051767 0.28410548 -1.8764307 -0.9188505 1.8240747 -1.7963221 1.3931152 -2.3261487 2.46292 1.2251347 0.83168006 0.50243807 0.77426314 0.17295977 -1.972827 2.3097098 0.2616683 -0.46024513 -1.445844 0.19412267 -2.9571807 -2.2694988 -1.5093322 -1.9614469 3.075751 3.6449184 1.5780433 2.3729823 -1.1132768 -1.7693446 -1.652422 1.1509004 2.1416752 -2.0962706 1.5455081 -0.09935817 3.1290045 1.4563326 -0.13230136 -5.627676 4.890967 -1.6216462 0.2071747 0.65767884 0.60807383 -0.026416391 0.65471536 2.1042821 3.123074 2.7625105 0.98108244 0.35248858 0.4267354 -1.4110148 -1.1503714 -0.38244587 1.154443 1.9641647 1.0358325	(E,E)-2-methyl-6-oxohepta-2,4-dienal is a heptadienal that is hepta-2,4-dienal substituted by an oxo group at position 6 and a methyl group at position 2. It is a heptadienal, a methyl ketone and an enone.
101634633	3.398966 2.0051322 -0.29912448 -2.0742323 -3.3062615 -2.1769307 -2.6721883 -0.8486044 0.5550208 6.48317 5.0525403 -5.1028633 -1.8548651 5.776486 1.1787038 0.43902075 8.405588 -2.5014167 -5.552912 1.9151407 -2.888694 -7.3202987 -6.0726743 -0.92590225 -5.7329397 2.3599405 0.36944854 10.214639 0.2522046 -3.979253 1.3913889 0.53507876 -1.9948868 3.1721904 7.3319006 -0.37761915 -2.4464495 4.107729 -2.327628 0.7301011 -4.1986065 1.2647545 6.8655653 -2.0697846 -0.500573 -0.92445064 0.471192 -0.9454639 -0.837994 3.5760484 3.069873 -3.9463658 2.9247277 0.0678044 2.780155 6.1492977 -0.9187023 5.8033614 -0.8801801 -0.25100625 3.9907117 -5.1706185 -1.7356534 9.804787 -2.017124 -2.2803326 1.9922745 2.4469514 1.9358945 -2.6297479 -3.576873 1.2353207 -5.478876 -0.48149014 3.7188587 -2.9956772 -2.2449102 6.302489 2.5380855 2.5489478 -2.9075 -1.1072303 -1.3249139 5.74467 1.8814591 -3.7527533 3.3753214 -2.7870958 7.4378257 -2.7000146 2.9796817 0.29122582 -1.5914676 1.4148715 -1.9601983 3.0188684 -0.36777312 1.6737832 -1.7119395 -1.7496067 2.7394178 -6.058072 -5.838775 0.67877793 4.0040355 3.192302 -4.5202694 -4.585585 -2.1684694 6.4002714 -4.217796 2.2227402 1.1689625 -0.6865458 5.067885 -4.0164084 0.24587902 -0.90745395 3.6733205 5.679846 2.1129143 2.9002693 -2.19936 -1.1093056 4.229604 -7.7465725 5.554737 2.0254216 -2.8957896 4.759764 0.6565925 0.5514962 -7.4561706 2.5878274 6.2918124 2.5739493 3.598001 2.6089947 8.232496 4.335328 -4.6936717 -1.2368997 -0.1773011 2.9811678 0.7767426 -5.185134 -3.7685635 3.7316406 -4.0040727 -0.07214609 -3.5140903 0.20975628 -5.6962657 2.320824 3.9102435 -0.7469305 3.710776 3.8549676 6.2706113 -3.473166 -4.931456 2.0088053 -3.2230422 -4.0365543 -6.5027037 -0.1502794 7.0435653 2.8828692 -4.4781175 -1.1235785 0.49834722 4.647481 0.22814944 0.9051685 -2.7766511 -1.7458159 0.74738616 5.4328055 -1.5216542 1.1713523 -2.7818441 2.501615 -5.3806057 -0.5325619 4.6340504 -1.2311599 -3.7920997 0.41050875 1.921121 1.2115893 4.9106574 4.0934496 2.3875332 -3.9830146 2.5498765 1.0030301 5.3933935 -0.13989408 1.811925 2.8867288 1.2215474 1.523596 3.6297474 5.802569 2.17424 1.3122259 3.5052593 0.42404193 1.458093 3.9872167 0.5288242 -0.9470428 -3.2783365 -5.7454987 1.686673 0.82491887 0.37967074 -2.272655 1.7274475 1.2333838 3.0851629 -1.2197319 -2.8410735 1.490643 -1.0760204 -4.0658507 -2.769577 1.2406474 -0.77014494 3.8344302 -0.048428863 -0.9955162 1.5446078 -1.6286709 1.0243795 2.4238229 2.3924153 -0.73326355 -2.6602354 -5.833434 -3.020318 0.78460014 -3.0068297 0.85148835 -3.2839296 -1.2479208 -1.8209251 3.2593732 -1.8285927 -3.2818816 1.8549232 0.79652524 -2.6098952 2.5238876 1.2997924 4.946854 3.107003 -3.1907914 1.1102238 0.9580304 -5.143703 -0.6146546 -2.802806 -1.3502977 -2.828399 -1.3566251 2.1794841 -1.0655699 3.8641438 -2.1858425 -1.6795135 -1.4206691 -1.8207781 4.157974 3.9411554 -0.53387946 -2.166706 0.19739209 -1.6913086 -3.6895254 -7.3703313 -2.0419388 -1.1541203 0.25353295 -0.58899695 -4.861796 -7.0431757 -1.4062822 6.9073014 2.9548974 2.9166567 -2.573551 8.728783 1.8790226 -3.3870134 -9.046071 1.4583117 -1.5762713 2.2045069 5.0426364	(+)-homalomenol B is a sesquiterpenoid that is (+)-homalomenol A in which the double bond of the 2-methylpropen-1-yl group has migrated from the 1-2 position to the 2-3 position. It has a role as a plant metabolite. It is a carbobicyclic compound, a diol, a secondary alcohol, a tertiary alcohol, an olefinic compound and a sesquiterpenoid.
44254336	2.223909 6.774646 -5.9014854 -2.474925 -4.3472466 -4.8914013 -3.590743 3.1901004 2.6199927 -0.061928663 9.81451 -9.861154 0.8982558 18.002407 5.865801 -2.834184 13.154252 1.3686459 -15.976731 2.4864838 -0.97846377 -11.506985 -1.7619414 -1.2094575 -1.9140922 -0.99927586 -0.17085245 15.088709 -1.8026949 -5.5824375 2.1565213 -3.4488735 5.6724553 7.798451 6.233968 6.7599993 2.306135 3.7438266 0.4577656 -3.8001623 -0.12636451 0.24688855 2.5703104 -12.967872 1.7761676 -2.1735215 8.65016 -6.3871756 4.7010717 4.027667 6.070755 -2.525387 5.6495943 7.279712 -0.43693352 6.994071 -8.649962 -3.8430998 -2.2681053 -2.0191514 1.1125659 -3.103413 -4.0085835 4.880048 -2.424928 -2.1442122 4.9732127 8.219033 -1.4505969 2.9590902 3.5842924 -3.9815054 -2.7887895 -2.5681381 0.18384194 -5.417674 -6.6655126 12.219664 13.090312 10.883209 0.042520553 -5.062435 0.7310052 3.2070098 -0.18065736 -3.683684 -2.0899625 -6.988177 10.424087 -5.105072 -2.7332866 -3.326031 -0.2976952 -1.8244698 -0.9682399 6.277232 3.326112 4.8457494 -4.8023176 -0.96749705 1.5292761 -15.49044 -10.787828 -1.4552226 4.3812833 3.3840327 -0.5054714 -4.756219 4.195873 -2.4406986 -5.563658 1.2449963 -1.9040108 -3.407755 7.302478 -3.2874796 0.36217117 -4.9935584 4.6009984 10.394039 5.266042 1.6012113 -4.206864 -3.462574 9.518665 -11.212596 10.187958 1.0100486 -5.3213596 5.7733364 1.9675823 0.6195758 -11.492402 -0.2980169 13.306293 6.919628 0.73223835 -0.9047495 5.9302363 13.149737 -3.442469 -3.5625558 -4.8692317 6.0177255 7.3658233 -7.0540986 -5.1619945 3.2998407 -8.641915 -3.655448 4.7063828 -3.2583861 -21.34117 3.7118118 -1.7521576 -0.26024464 6.1707163 1.3824178 -1.3271352 -7.7426953 -3.267636 5.2767496 -1.6033047 -5.941024 5.6282067 -1.4056481 10.759043 8.685567 -4.0695896 -8.358497 -2.4817276 5.9322934 6.4753623 -4.4079576 -2.5310297 -2.008767 2.2942579 2.6614728 -0.8570573 5.191764 1.819103 -1.9491893 -10.236529 -6.4105244 1.5374337 -3.9114919 -11.052522 5.4982276 2.8258185 1.865438 4.5847096 2.3801892 1.1243654 -0.21864897 -3.846473 -2.3172796 4.6585007 -7.097103 -0.009284474 0.16623643 1.1627003 -7.980481 2.99341 6.5028934 -0.880449 1.2042425 0.5792768 -5.318101 7.5893517 1.7745166 -1.3262234 8.259463 0.50295544 -4.9373817 2.6375773 -1.6951437 3.0411775 3.5899897 0.2921416 -0.92350453 3.321 -7.8012185 -6.4128566 0.3430696 -4.4096427 -4.726299 7.336697 -6.705734 4.353881 -4.497317 7.248583 8.707322 5.7032113 -3.234713 -1.0206902 -0.82911026 -2.7326248 -0.75350064 -0.4009745 -6.93579 -1.1172292 -7.701162 -9.13002 -0.10630497 0.8735014 -2.396158 3.197505 2.789115 -3.522796 -0.89132476 1.6527458 8.875053 4.1836333 0.87438405 -2.5904791 -0.95856905 6.2303967 -4.9989386 1.6009144 -7.4328747 -0.5755707 -7.922132 -4.9968495 2.2031136 -9.126703 1.8872014 2.9715562 1.328769 1.6469046 3.5190477 5.7384167 -4.056577 2.2179646 12.821237 6.4606524 -3.0012307 6.1418295 9.866236 0.8087526 -3.6013849 -18.219507 -5.453084 -8.084585 9.195648 6.9310617 -7.560076 -2.0255303 1.3822963 11.001958 2.4796515 1.4899474 1.1788383 10.960499 -1.6763389 0.3000688 -8.008173 3.5372164 -1.2412447 2.1928482 5.073102	Mollicellin N is a member of the class of depsidones that is 3,4-dihydro-2H,11H-chromeno[6,7-b][1,4]benzodioxepine substituted by hydroxy groups at positions 8 and 13, methyl groups at positions 2, 2, 5 and 10, oxo groups at positions 4 and 11 and a formyl group at position 7. Isolated from Chaetomium brasiliense, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound and a polyphenol.
15953774	-3.2157211 0.44928932 -2.0022388 -3.2885082 -0.5933259 -7.395819 -6.61476 3.193537 -0.5669902 2.4432313 8.900895 -9.639025 1.3645242 12.126724 9.1986475 -1.5373169 5.584325 0.4944502 -13.1925955 2.7637053 -2.3486874 -7.7045493 -1.8504683 -6.2448864 1.0495601 -1.1694112 -2.4115043 11.1039095 -2.3837295 -2.916804 1.4372833 -2.5445437 5.4079013 2.9597187 1.6280574 4.5321035 0.2385144 3.6153677 1.3482866 -4.7174053 -1.3139851 0.7917526 -0.32699716 -8.202332 3.16925 -3.1477723 9.418333 -4.9386764 2.4349515 8.959535 6.9092135 -3.1417072 5.9806385 6.265858 0.3072192 2.4663322 -9.345473 -3.5014348 -3.6360626 -2.08236 -1.0360166 -4.940696 -2.6209764 4.2964735 -1.716949 -1.1541976 3.302594 0.83343816 0.123229906 4.2011847 5.002758 -1.9875396 -1.6427256 0.40626168 -2.4620483 -2.7563055 -9.316358 12.801608 9.727002 4.128539 0.17004248 -2.9002817 0.574716 1.2037045 2.3117306 -1.2499206 0.71396697 -5.382888 11.877389 -3.7956128 -2.0903425 -5.6001663 -0.19237158 -1.9522436 0.6079187 0.9267265 1.878168 1.1011459 -3.6581006 -0.44128418 0.4307323 -9.244382 -8.843343 -3.8424542 4.9438787 3.4096584 -0.28254354 -4.211377 4.742534 -0.6084074 -4.137671 -0.21957266 -3.6978958 -0.020966783 7.7010813 -5.522686 -1.4506887 -0.7185129 4.9443307 10.073442 5.681229 1.1715615 -0.73029566 -0.4468354 8.483313 -10.34253 6.0890007 8.368197 -5.0385194 3.400841 2.1434205 1.6428928 -10.372959 1.0907025 12.850547 7.121197 -2.141639 -3.6082633 7.0820065 10.279194 -4.941792 -2.5108848 -1.5986812 6.8550134 8.744287 -10.697219 -1.193211 -1.120536 -10.745109 -0.022126585 5.5442004 -2.979879 -15.878046 4.338566 -1.7480426 1.6270175 6.97355 1.796613 1.6431316 -8.921504 -4.9712796 0.28493315 -1.0923028 -5.9930286 9.722245 -2.7558365 8.845659 6.039055 -2.6888893 -4.7172084 0.63902664 5.351914 6.0078187 -1.4925251 -0.33880216 -1.1363717 6.345422 4.2435765 -4.457029 3.5386806 2.9429538 -1.7130146 -11.370743 -4.154079 5.2883687 -0.22995213 -6.8682537 3.398879 0.1777822 2.170865 5.6018257 -0.58584094 0.8690541 1.7449504 -6.140168 -2.0745122 6.2638817 -2.159789 -1.4820307 -0.46386936 3.2742784 -7.137175 3.0028992 4.1752625 -1.6962273 -1.1047921 -0.83904463 -4.2925096 3.610874 1.5231202 -2.8027685 5.978881 1.2340939 -4.1152296 5.5745134 2.5642812 1.5994773 4.00603 -2.3253803 -2.8501258 4.1218243 -5.905054 -8.138888 -3.2478728 -6.7149434 -0.37641862 5.999873 -3.168635 3.2588975 -4.941319 4.629411 8.156914 4.438552 -3.5994024 -2.3020535 0.21392646 -2.7324414 2.3265066 -2.2549684 -4.6563215 1.3743441 -7.481342 -7.8090816 -0.40633523 1.383199 -1.5579298 4.6658607 0.43405747 -6.248275 1.803406 2.513892 7.6584725 6.0407887 1.6309115 -4.4179225 -1.7259519 3.7683191 -5.672153 -0.40965757 -9.374056 -0.65910226 -8.1647625 -5.404479 5.0965 -9.535774 1.7303699 -1.6710196 2.5572944 1.8669311 5.9546766 1.8744459 -5.0869927 1.076952 12.330674 10.331484 -3.3269544 3.4033077 6.841744 1.4054943 -0.7852804 -13.100046 -3.040259 -6.5116453 8.077195 6.950539 -5.675195 1.9742365 -1.0585814 10.3194275 2.891887 2.4962 1.891659 7.113451 -1.7233956 3.1909084 -6.21264 1.6167129 -2.5156746 2.2981458 5.041291	2-(2,4-dihydroxy-5-prenylphenyl)-5,6-methylenedioxybenzofuran is an organic heterotricyclic compound that is 5,6-methylenedioxybenzofuran substituted by a 2,4-dihydroxy-5-prenylphenyl moiety at position 2. Isolated from the roots of Sophora flavescens, it exhibits cytotoxic activity against the KB epidermoid carcinoma cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of resorcinols, an organic heterotricyclic compound and an oxacycle.
11966160	5.5877156 21.400011 3.8957508 -6.052983 7.3248477 -25.238283 -2.6339664 14.956425 5.21593 13.010456 14.588818 -15.13529 -1.9033031 8.968506 5.720252 -7.753386 7.440726 -1.6830175 -34.008022 15.206424 -20.494692 -18.806206 -18.364414 -16.17739 -16.400652 5.9915786 4.6219583 17.6253 -7.268432 -14.664461 0.22633785 -0.393699 2.5782597 16.505287 19.299782 8.247737 4.0809116 18.710049 -0.08603552 3.3912506 -13.0624695 1.8128817 -5.3471265 -7.940612 -19.832056 0.015689611 7.390721 0.70539504 -1.6123972 11.477323 19.975729 0.1775341 11.880194 10.853231 18.206305 -4.8571634 3.833601 -0.18015535 -8.50869 -13.829083 4.8342037 -13.528681 13.412875 17.446093 -5.2678237 -0.80087876 6.556235 1.1486344 5.0221596 4.7878785 0.72460175 8.322787 -21.763094 9.649677 -1.0545149 3.341473 -17.916193 9.941716 5.7604756 6.9020634 -9.250031 -9.401267 -0.611864 9.570396 2.4530451 -4.166924 13.23908 6.789373 17.322945 -9.8901615 -4.6369762 -2.09389 6.638651 3.963621 -5.7024345 0.5345524 13.9450245 -2.7675035 6.0103507 2.532553 10.62796 9.020755 -12.440073 -2.9710486 -0.4227952 -2.5985312 0.35192683 1.1548882 6.1878805 22.283375 -18.424492 -5.3961983 -12.703563 -2.7631612 13.851458 -3.2529914 -3.1066496 3.1913857 13.408568 13.150508 16.909203 -0.7035167 -25.755468 -0.8689508 10.612671 -20.728876 29.202932 15.954867 -5.211409 20.475492 13.907014 1.7487761 -18.989586 20.157616 27.401043 -0.48410052 6.764764 0.696653 28.370146 16.251007 -2.3656435 -6.099281 3.8424664 17.051758 28.151936 -23.290224 -6.4900846 25.830044 -23.83338 4.9804635 16.124542 0.2545225 -24.901436 4.9172654 -7.561624 5.7765627 21.025501 21.444798 24.378275 -12.32801 -14.787921 0.9362041 -22.382242 -10.251631 8.699321 -11.618715 31.927523 11.104066 -15.95719 -1.9990524 6.766525 13.388006 12.974377 -6.2642426 1.0112908 -5.831669 25.560987 10.608804 -2.7977529 -5.6396847 1.6573644 -3.0131166 -7.7395434 -1.3822764 16.239244 1.9945083 -2.3948057 -4.0586185 3.7825038 -1.1831008 15.965556 12.744829 3.3461583 -4.77942 -4.5339856 7.9432254 3.330721 -3.3866897 -2.8682578 -2.2221508 -7.6450214 -10.650132 12.466768 16.316418 3.3824506 3.5130925 2.2485561 -3.8713722 12.438985 14.097846 5.2785316 4.648735 0.33165073 3.7586803 0.5699732 12.7293 -6.298353 8.062137 12.848652 -2.2769628 -4.0399947 -8.1038885 -7.4284077 9.194454 -17.824173 -10.191721 -6.7812214 2.9371972 1.1374961 -1.7106686 0.23688175 12.835365 -7.001917 -6.0887465 0.33457425 1.6835723 18.322998 -3.815268 -4.4909906 -5.9118347 6.1143756 0.7571009 -0.746774 -5.4182835 13.831477 -2.320383 0.5396203 -9.191062 -4.5748186 -1.553836 15.137126 8.893399 5.043944 1.6125176 -2.9879682 7.785077 5.4408293 -20.376177 -5.419278 -1.9768051 -2.6754456 -9.885996 -4.557983 -3.0896912 7.088889 -2.9659696 9.135308 2.4490187 9.836717 -6.8489714 0.823967 5.361638 11.994983 -2.5653505 23.480146 6.033898 -3.8773775 -13.664429 0.35634738 2.1790595 0.8950759 -6.012402 -7.325961 1.6786451 13.486793 -10.128751 0.075292215 -6.799609 9.381141 -6.1161733 14.520223 -4.378892 16.425657 -7.563617 1.9856548 -20.021992 -2.993241 8.566745 6.8394623 8.040725	(S)-3-hydroxyhexanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexanoyl-CoA. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a (S)-3-hydroxyhexanoic acid and a coenzyme A. It is a conjugate acid of a (S)-3-hydroxyhexanoyl-CoA(4-).
2581	-3.1631062 3.6622758 -2.9427166 -1.4769363 0.7227629 -6.597637 -5.190286 1.4377494 -3.0520396 -0.5255392 4.362615 -6.458023 1.1446751 7.0844035 2.9363503 -0.41855317 1.7424861 0.52404124 -8.675078 4.9017467 -6.088197 -2.718918 1.2956309 -5.8136983 -0.27740255 -0.7997484 -1.0786434 6.2943773 -2.444514 -3.537247 -2.8947651 -2.4204552 4.5379353 4.2843547 0.6016894 5.316188 1.2214065 2.904096 -0.43838978 1.5680282 -1.380994 1.5812161 0.7188052 -4.5454655 -0.9636478 -1.811759 7.113267 -2.9798036 0.13528508 3.120874 4.4766827 0.80014855 2.4471264 2.9734917 -0.9134896 -0.5057359 -3.1783972 -3.7673478 -3.4826882 -0.483948 -3.1850135 1.0222899 -0.27309456 2.7689996 -2.9074397 2.5388584 -0.31294018 2.0373175 -0.8196936 1.3359123 1.5738137 4.4779463 -0.97837204 -1.4025239 -2.7383497 -1.7521577 -3.2645872 5.6016364 6.0680695 8.364949 2.0611367 -3.2364917 0.46418697 0.4101605 -1.5974287 -1.5712591 -0.11062017 0.33251458 6.051813 -0.855478 -2.0270205 -5.228992 -0.9202371 2.6631954 1.0632453 2.9429421 -1.4109455 0.1638079 -7.747951 0.38849545 -1.4350941 -3.2223773 -5.679484 -2.870111 3.3789942 -0.088742405 -0.093073346 -3.2607727 -0.26453435 1.8533711 -1.7639067 -6.114067 -4.4571533 -1.4671862 5.7409463 -3.877347 4.56796 1.4734049 0.7976685 6.017193 1.7991824 -2.0799277 -6.6231723 -1.915754 6.2622814 -4.6054344 4.952296 5.42475 -0.17288929 0.6404923 5.5910864 -0.85505193 -8.565979 1.9731947 6.971713 3.4458394 -3.2149649 -4.6387844 3.2701435 4.3885636 -3.4816206 -0.9274028 0.28223875 3.4279785 8.833447 -6.426352 -1.6204346 1.1639557 -5.1108637 1.9873481 5.558696 -2.8220308 -11.807335 1.4371662 0.8662809 -0.38611376 5.2221813 -0.2404235 -0.41699135 -6.5532455 -0.03579332 0.24531093 -2.7406974 -4.604768 3.0203292 -4.763184 8.577192 3.3314629 -2.1102848 -2.6276615 -3.1787603 -0.43209055 5.336202 -1.7233729 3.0165458 -3.7853777 4.05469 -0.8077075 -4.1501646 -1.1226586 7.281724 -1.4224229 -4.027452 -1.2125831 5.5918174 -0.6883496 -7.47393 3.4389284 -0.5708101 -0.0740063 9.425007 -0.2316972 0.05551529 -3.0047243 -4.8225803 -0.90614897 4.896133 -1.3455169 -2.0221956 -2.754936 0.9481187 -7.233431 3.1138906 1.6818157 0.12081119 1.6428303 0.47144827 -1.5437571 5.960136 1.7698663 -1.6865923 6.4485774 0.70949304 1.0687711 6.5417595 1.248821 -3.1868238 2.411914 -1.5008657 -1.9098103 1.6279914 -7.1893177 -6.016326 -3.4018185 -7.246093 0.49783364 3.844496 -3.4613256 0.99856675 -2.07036 2.9386072 7.593924 1.8517208 -2.024984 -1.8402019 0.054240666 0.42524946 0.7874617 0.59111047 0.47478586 1.6749848 -4.638602 -1.7289875 1.1811969 -1.0847573 -3.146182 3.0472267 1.2279152 -4.240635 1.7508688 3.5461066 4.466269 2.5085294 -0.18069385 -5.374173 -0.4403563 3.4936767 -3.1515822 1.984227 -4.375732 0.14362362 -1.8961135 -5.610543 3.6736782 -7.272304 0.6775438 -0.5265769 -0.11345263 1.6050459 1.6412773 2.364245 -2.6568022 -0.17004845 8.126522 9.853199 -4.1127677 3.549527 4.5053277 -0.98414165 -2.451823 -7.767841 -6.6954565 -3.76141 5.9020658 3.0228586 -2.5757284 2.5700154 -0.54669374 4.8662043 -1.3408753 2.4481285 1.7617935 6.127168 -5.3701572 1.5367572 -2.276921 -0.22979574 1.1347939 2.0587158 2.5544462	Carprofen is propanoic acid in which one of the methylene hydrogens is substituted by a 6-chloro-9H-carbazol-2-yl group. A non-steroidal anti-inflammatory drug, it is no longer used in human medicine but is still used for treatment of arthritis in elderly dogs. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a photosensitizing agent. It is a member of carbazoles and an organochlorine compound.
25171074	2.6327264 11.797266 5.523393 -9.56104 3.69324 -24.810543 -3.2686682 9.398344 2.5383215 8.685314 8.422182 -16.748758 -6.2237425 1.5681959 3.1293309 -10.919059 2.1100194 2.2980423 -33.683056 8.986275 -13.794081 -16.503735 -7.026776 -23.23816 -11.2404 11.369417 1.6704088 17.842312 -10.249857 -10.731805 2.0283859 -8.842104 0.5000529 17.280037 22.883093 7.754922 -12.850507 30.793728 -2.0539815 10.166669 -12.912339 -9.15641 -0.45461607 -0.8253331 -18.219553 -2.1243076 -3.842549 9.752251 -1.8310131 28.233795 15.973854 3.784966 17.688145 10.511632 17.516773 -8.695045 -3.1577697 4.433974 -3.2858207 -6.110806 0.44827175 -22.527168 0.08072532 23.624205 2.7763562 1.1103593 1.3114835 0.63540035 6.5977592 -8.12408 -0.4113344 -0.6124232 -12.529913 13.442677 -2.860154 -6.2137384 -16.658459 20.54847 1.5562319 6.380385 -15.453185 -8.825514 -3.0515735 13.195684 6.8578978 -2.1451352 9.790022 7.451855 24.30929 -12.274476 3.989811 10.124101 6.102365 1.299005 0.71786094 -7.487464 12.859472 0.4745518 8.513709 8.702969 12.280079 6.6637936 -19.49442 0.1358229 -6.823486 12.972614 2.2478645 -0.11854333 7.2099333 17.149591 -14.76462 15.122215 -6.263541 -4.8301487 13.098601 -7.2768517 -4.6390233 10.555946 16.818752 22.20347 25.848602 8.516502 -20.877697 -7.028259 11.393181 -37.06317 24.232277 19.146542 -6.004572 15.963372 17.889633 -9.492786 -13.835199 20.818314 26.884481 1.1556255 14.1311 1.3125092 29.467123 10.772441 -19.090199 2.2962015 2.281592 8.644359 36.25779 -27.093077 -15.213835 28.909733 -21.45047 4.560644 13.882853 1.7606213 -14.45006 4.545513 -9.078692 12.343122 24.13581 23.425373 38.150917 -3.3459935 -29.897572 4.6146936 -16.722198 -9.638343 15.161935 -0.19840793 32.659344 20.222618 -17.593052 10.35764 15.338915 23.321373 3.9608245 0.5494411 -7.197583 0.7072363 30.495222 19.124968 -20.96591 -21.190285 -6.2467613 6.8233795 -15.552408 2.7358048 12.517734 4.642978 -0.89756995 -4.9410243 11.702331 13.116457 9.047899 24.677395 -1.2823671 6.898752 -0.19181082 5.330741 5.168819 11.661745 8.414304 4.91205 -11.545946 -5.9209237 12.295508 18.155617 7.797302 -11.230517 -0.5838641 3.12112 0.39383823 11.537537 -6.7300096 -4.686809 1.0005819 -18.395517 -2.826925 4.7322664 -12.668793 -4.2505655 15.771717 -10.80721 -9.206709 7.4625406 -10.372748 15.250263 -29.579008 -5.606727 -15.122718 5.067126 -4.1514983 15.546543 1.5366335 7.334375 -5.5119715 -5.318176 -1.230733 3.592697 28.876635 0.3964631 -19.763613 -2.715981 -4.768201 -6.6130033 5.0010223 -4.186015 10.013756 6.9364243 7.9459033 -11.143477 -9.088282 8.260191 10.586372 1.3455015 -8.31045 5.5030403 6.302763 2.8573093 7.8011103 -23.77988 -15.384399 -3.865413 -3.22276 -14.30061 3.088289 -8.015692 10.043353 -6.43463 4.5995693 -5.9774733 18.08337 -4.5025487 -6.983525 -7.2135663 3.1421492 7.469112 14.274199 26.040691 -8.013389 -13.72541 18.458164 -3.3201056 -9.600411 -5.3103456 -4.5349126 -1.6931008 22.305868 -2.383135 0.62210137 -6.547592 20.52941 11.549569 18.61399 -1.6634586 24.614525 -0.5672262 9.067194 -22.655342 7.1160736 -5.4383917 14.469229 11.70594	2,3-dipalmitoyl-2'-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is diacylated at the 2- and 3-positions with palmitic acid. It has a role as a bacterial metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate acid of a 2',3'-dipalmitoyl-2-sulfo-alpha,alpha-trehalose(1-).
71548241	2.1050682 2.415286 0.8967919 -4.443595 0.42005932 -3.4490385 -2.4471464 3.1734028 -4.438109 2.9362175 5.1807313 -5.48455 2.2084515 -1.6509464 -0.44439867 -2.4604218 0.47331655 3.3420389 -6.454287 0.25559884 -2.6620448 -2.5778131 0.8485018 -9.093817 -2.128595 4.3499618 1.0860878 6.9710073 -4.052637 -4.090834 0.14080396 -2.8750803 -0.50024164 4.257805 5.517828 4.550554 -2.2342165 8.221403 -0.73020005 4.8299193 -0.99599946 -5.048081 -0.5026137 -1.4940052 -5.818848 0.8202898 -1.4609411 1.2910058 -0.595505 3.3979013 4.4570193 2.6694276 3.0362887 3.8020537 2.1061935 -4.151829 0.20330045 0.050994962 0.9264227 -2.4291801 -0.6477854 -6.2205424 0.43287322 8.235231 3.0095665 0.7584734 -0.21347916 -0.32737276 2.8443103 -2.681023 1.1819447 -1.2144994 -3.6591372 2.766528 -1.4882151 0.13927889 -1.8605857 4.4270606 1.9590473 1.507303 -4.2459216 -1.1753991 0.36091217 5.6322436 1.2231784 -0.90065825 -0.4715553 0.942653 7.147133 -3.880182 1.6952984 3.6490202 4.2735043 -0.3228584 0.061332762 -0.90611356 0.4862023 -0.8387096 2.3533406 4.254774 3.3406157 2.0367377 -3.5051491 -0.53825086 -5.012654 3.9948165 0.6501047 0.82732284 2.4171762 5.2740445 -2.5590692 3.102202 -6.13977 -2.656747 0.93454206 -0.8435518 -1.8205559 4.2950463 4.1420436 6.6347976 7.598754 1.703254 -1.883151 -0.88004804 2.968517 -9.414341 4.764124 7.0729375 -0.71692836 4.1390047 6.3602858 -4.9449162 -3.7718537 2.7925038 4.557537 -1.5202124 3.007208 1.1304755 8.98517 0.97982246 -3.414056 1.1209623 0.18345077 2.8917804 6.574206 -10.581657 -4.1985807 6.7349634 -4.726362 0.5407142 0.56319726 -0.67831475 -4.5446506 2.1378353 -2.183638 1.8999594 2.8655884 6.026055 9.3751545 -1.2292858 -6.814138 2.1210408 -2.419322 -4.4223003 4.897541 0.49159592 3.7861216 7.0712633 -3.147298 3.8950434 2.2389874 6.399923 -0.7429768 1.55947 -1.8100883 0.19811039 8.565578 2.9908378 -7.1981645 -7.1103587 1.1783149 -0.0057563186 -3.9647193 0.61226666 4.8584185 2.8060968 -2.5399446 -0.09102285 2.6003873 5.017931 1.8952231 7.8079166 -0.8496248 -0.45881206 0.42821077 2.047506 2.6482668 3.2903826 3.850426 1.3089535 -3.6725845 0.08814896 1.9202604 2.1156812 0.33250797 -4.8680267 1.3061173 -1.0559515 0.8750713 -0.35044503 -3.0722804 0.43901446 4.210302 -6.159459 2.0496516 -1.5410976 -3.6905777 -2.6383755 5.082428 -2.4575179 -2.1989188 5.0555997 -4.512803 3.5214138 -10.789476 2.590378 -3.9310362 0.5584512 -3.4490302 4.5913196 0.5781866 1.7117311 -3.0369897 -2.6966834 0.016968787 -0.33591038 6.279639 -0.7546492 -4.0526104 -0.4639042 -1.5229024 -1.8414608 1.6864895 -1.005846 1.4061028 2.3073578 1.1189333 -1.225769 -3.2412713 4.946463 4.357424 -0.37398452 -1.2724301 1.6726626 0.9636973 -2.5536911 4.8642974 -4.272608 -4.228877 -3.4787676 1.0749129 -3.725367 -1.6736996 -3.0844772 2.2911835 0.79526526 2.5531683 -4.1666846 4.6370816 -2.072121 -3.2169702 -2.8708174 1.1171348 2.4087746 -0.9241856 6.9361176 -2.6496782 -1.6177775 4.0962586 -2.9280334 -4.707445 1.1551173 -1.511357 -1.1771554 4.2276044 3.1216369 1.4091254 -1.1845168 3.785563 4.435813 4.9760914 0.9385783 2.9901316 -0.4911444 1.7464042 -3.981839 3.2571616 -0.124721855 2.8144155 3.5232694	(Z)-tetradec-2-enoic acid is an alpha,beta-unsaturated monocarboxylic acid that is tetradecanoic acid (myristic acid) which has undergone formal dehydrogenation to introduce a double bond with Z configuration between positions 2 and 3. It is an alpha,beta-unsaturated monocarboxylic acid, a monounsaturated fatty acid and a long-chain fatty acid.
40846579	3.0525546 7.5720553 1.5012493 -7.7144814 -2.0286546 -6.2102675 -5.005278 2.4998388 -9.899838 6.303643 12.376264 -7.33855 5.167804 -0.26949644 0.89723307 -4.26408 4.1213517 5.7108765 -11.925522 2.836355 -2.652921 -3.0530052 0.67427063 -10.831397 -5.08853 5.290037 3.0341978 11.135768 -5.718751 -7.5385895 0.5394637 -6.5993667 -3.0281367 6.519865 12.898188 8.721063 -0.6126822 10.266726 -0.2646348 7.8409476 1.5663732 -9.31091 -2.387599 -2.1860008 -10.415725 2.6586106 -0.034530986 2.4043014 -3.2966828 5.8101306 9.155141 6.2092705 7.1578326 6.8845654 3.9592154 -5.739559 -0.33832794 1.3084791 0.79669356 -4.75451 0.21787678 -10.18682 1.124252 13.525382 1.5233614 2.7463782 3.1696877 0.4449408 4.984599 -8.5810175 3.665732 -0.62998044 -6.302099 1.499591 -2.4991357 2.7063832 -4.057158 7.58767 4.1944056 4.110477 -6.2256474 -0.3299634 1.6221515 12.023521 3.1276479 -2.3297503 -2.2589445 0.98764265 11.703435 -7.9259334 1.9289256 3.6802766 7.4161353 -0.44270858 -1.9436926 -0.19509909 0.016655482 0.8390889 0.96459115 4.5151305 4.224804 2.063542 -6.101912 -1.7357507 -7.7091537 4.7028356 -1.8391014 0.5058828 3.6759682 8.283466 -5.9360924 0.31053576 -11.968126 -3.9869754 -1.6026791 1.491442 -6.325808 9.038921 6.3423934 10.3336935 13.421475 0.7383329 2.686698 0.2229488 9.319455 -18.841938 11.236201 14.947412 -4.6813946 10.500977 12.028713 -7.0354834 -6.100159 4.543877 8.897416 -4.643192 2.4478471 0.1285351 14.433513 3.80176 -3.3642015 -0.078682974 2.890526 5.4803658 10.292198 -17.283152 -4.6276283 10.428523 -8.799584 -0.9378837 -0.80730426 -2.6643882 -10.632888 3.4110365 -2.6024854 1.2883556 1.9177624 8.493376 15.206484 -4.151798 -12.764139 5.267285 -2.4198954 -6.4441233 8.939511 -0.588066 4.7454453 11.2005 -5.2441206 5.411197 0.2601927 8.250007 -0.16411395 4.254938 -0.98482007 1.0240402 13.997834 5.3117924 -10.361124 -8.638727 2.0952709 1.8961096 -5.307691 2.022886 8.873893 3.7284853 -4.495788 -0.8671047 4.695867 8.278642 3.3550618 12.078771 1.2922227 -3.310502 2.2340274 4.392189 6.3636675 5.3162136 6.310242 2.2244062 -2.2462168 1.2629788 2.8127432 1.6538429 1.9787583 -5.6647916 2.4447217 -3.1810727 3.3013568 -1.1088772 -3.7734034 1.858301 6.8547034 -9.372582 4.6307216 -2.752877 -1.6489102 -6.9677577 7.21423 -3.8631423 -4.067481 10.618742 -7.5852103 4.559689 -17.802813 5.4371386 -8.372949 -0.27554968 -6.4870987 6.3420587 5.0349503 2.2912517 -4.005555 -6.0488844 3.4302778 1.1172836 10.516337 -2.394153 -8.051138 -4.7249146 -2.0678103 -0.6916667 2.0768929 -2.0398986 0.27827674 3.475167 -1.8086418 -0.46875238 -5.5880623 12.241286 10.377698 1.770772 -1.291662 2.6244783 3.059012 -5.692298 11.059323 -3.2607825 -7.5734687 -5.363879 4.4832 -6.0517974 -4.5824623 -3.6231694 2.9288473 2.1725662 6.800728 -3.506962 9.752518 -3.676287 -5.2059712 -2.7515385 0.71555686 3.8254023 -0.6351754 11.488454 -1.5240623 1.802277 6.7703342 -5.1587424 -8.559103 6.415815 -2.9674954 2.660345 8.912651 7.774239 1.758849 -4.4441214 7.474138 7.047202 7.8993607 0.33405653 6.4854374 -2.3324826 3.1089888 -3.56964 2.7080333 0.8105613 2.076248 2.4158447	N-arachidonoyl-L-alanine is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of arachidonic acid. It has a role as a mammalian metabolite. It is a N-acyl-L-alanine and a N-(fatty acyl)-L-alpha-amino acid. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-L-alaninate.
52921583	-4.6694384 13.329662 5.062642 -6.021642 -8.286772 -28.339577 1.6654556 -2.446856 10.908591 6.433157 5.234489 -7.822352 -10.491654 3.9128156 3.0143182 2.229571 9.058275 -10.035767 -31.420013 17.894602 -9.689871 -28.557798 -16.950182 -9.283073 -8.408874 5.0950603 9.146083 12.129912 1.6467354 -12.380533 6.1947393 -10.867701 0.68817747 15.238142 20.152172 6.218988 -8.543579 14.639071 -0.5975838 2.6578639 -15.586379 9.531504 4.569662 -1.2034556 -6.989406 -0.016913952 -1.2630517 11.794971 -9.559414 25.737782 14.636958 -2.9203706 12.625814 6.6625047 15.598718 4.499358 -0.38807476 21.321205 -3.6396039 -5.25508 12.013969 -12.705671 6.209307 17.038727 -12.05741 -1.985975 13.89384 5.0013733 0.40608138 -8.907323 1.3770394 7.864059 -18.94843 1.3696153 -0.27007473 -6.183145 -19.366978 14.219323 3.7319012 6.725786 -16.744263 -13.204465 -6.7716064 6.996004 11.1838455 -9.586111 11.269435 5.2183046 16.647055 -0.021134213 0.3149556 -2.4077327 -1.0728512 9.7481365 -3.109517 6.8504667 12.078133 1.6657261 -7.3174367 -6.977086 15.958725 -3.5032046 -20.55371 -7.5717974 11.115197 1.2066681 -10.084864 5.781398 0.2789125 12.248677 -11.104695 1.6716422 0.080098376 -1.8944801 21.533167 -13.477814 -7.586819 11.356542 14.550111 11.198123 7.066076 5.773123 -16.326488 -5.807409 13.519476 -21.389122 19.741568 19.710508 -15.969514 11.933143 0.444611 13.23588 -27.220264 22.279692 31.16749 -0.29384923 2.4362586 -3.2415037 33.624092 16.928839 -9.300403 -2.3542533 2.9814396 10.447986 28.5981 -20.979008 -11.041904 22.261116 -12.442233 0.9819763 3.0051098 9.37025 -19.498947 7.1918383 8.283406 5.722775 28.080132 16.321575 26.48147 -8.303272 -25.453896 -3.341846 -14.536335 -2.4615917 3.1641042 -5.7579126 37.055565 8.971572 -18.705658 2.069806 9.327865 14.782483 14.360202 -4.2141423 -7.253807 1.6950451 30.218075 26.380669 -8.954641 -5.3661227 -11.4542265 -2.720983 -17.668354 8.393532 4.5030837 0.76986796 0.5487151 -4.732703 9.507472 1.583292 14.522274 10.535623 7.5539618 2.3939655 3.662828 11.117609 12.013839 4.396923 6.0957007 0.75997114 -0.5582218 3.0598793 9.056874 17.217163 8.35146 -2.3779385 4.4795165 -3.0663958 2.8853135 9.551321 9.309626 -2.001666 -8.579629 -1.5640146 -0.41769344 10.481641 -7.9414387 -3.0532973 11.5373745 -4.1936216 1.053487 3.650107 -6.015834 18.149364 -15.337246 -9.654903 -11.441901 12.871195 -1.4530345 11.877162 2.8151338 5.38653 -0.36480823 -0.31163687 2.8050194 -2.0276666 10.01559 2.0910735 -22.35542 -15.126102 -0.36871397 0.88908565 -3.081671 -3.4386048 13.176991 -1.7522097 -1.6133382 -6.289309 -8.163925 -0.9973705 11.249477 5.7594066 -7.773312 10.018582 5.713775 6.870014 4.5455537 -15.44395 -5.796419 5.3785505 -8.642215 -11.364763 3.7230525 0.23630615 2.2442589 -4.015482 11.07267 6.4191422 16.999727 -8.924764 3.4301438 3.2096226 -3.9881442 3.9441082 21.63729 19.821096 -4.954811 -8.513953 5.9258647 8.034973 -3.9176168 2.3965862 4.980413 2.5685186 14.905476 -11.456244 -9.856719 -0.5831406 16.310232 2.6907213 14.512464 -16.849833 29.830355 -7.8537765 -0.313155 -29.488497 -5.4307356 -6.896716 15.030382 10.1463	Alpha-NeupAc-(2->8)-alpha-NeupAc-(2->3)-beta-D-Galp is an amino trisaccharide comprising two alpha-N-acetylneuraminyl residues joined by a (2->8)-linkage and attached in turn by a (2->3)-linkage to beta-D-galactose.
146026555	5.3554707 16.226181 -8.696578 -17.84595 -10.659211 -5.476778 -18.426853 9.5958 -8.190365 12.495262 17.069365 -21.8381 9.996882 32.666195 8.61232 -16.667856 14.885095 -0.022835389 -25.701807 0.48506537 -7.8666277 -11.954082 -4.9572177 -22.258461 -12.179218 4.4727774 2.3268375 27.098442 -10.730512 -10.350264 -6.95654 1.6674124 6.5026374 13.738279 12.020137 12.710146 2.2694395 12.943032 0.14166231 2.9095216 4.380484 -10.111918 -2.0572846 -18.780247 -9.095494 -1.6173877 9.477345 -9.826954 -1.0163019 11.533188 16.326376 -3.6781294 15.765826 21.731638 10.314092 5.6654434 -2.1680114 -9.402134 -5.742978 -2.4601142 6.49636 -12.1596 -7.6223445 16.00601 -5.630776 0.617826 3.8097992 5.2173223 6.4395123 -0.87445307 14.018933 6.7814703 -22.337864 -3.567367 -9.906376 -0.008694515 -13.550208 14.266217 21.104263 10.468457 -1.9944224 -9.941551 2.7515078 7.074158 3.6619391 0.7905756 -1.4247117 0.9464588 12.955277 -10.147062 -14.101505 -0.58777046 11.314454 -3.7499309 -2.031036 5.5933995 7.8647575 2.956537 -2.253734 5.3565288 7.0784197 -22.026743 -20.019777 -12.56256 -6.834486 6.325592 4.223442 -6.214372 10.134607 3.2384636 -9.7052555 1.9126854 -24.269493 -8.331693 2.0238218 -9.222882 0.3450542 -1.8530729 9.94016 23.689226 23.348047 -5.759717 -1.9295392 -3.1305807 10.258965 -25.28279 21.761103 10.379316 -8.028417 11.048746 15.358357 -12.713745 -20.279514 -2.006604 25.253637 5.422644 0.07873174 0.50742745 29.866873 16.216541 -17.954454 -4.7530684 -8.231777 17.22001 13.3577175 -31.540714 -5.6125965 4.2867494 -25.562712 6.5238457 1.8205576 -6.374745 -43.46557 7.5580063 -1.4612894 -4.5604916 11.515743 19.054718 17.148584 -17.976727 -13.9447 11.524966 -4.094286 -17.365225 12.273641 -3.2161906 5.950815 14.705419 0.74223137 3.8835497 -1.0175687 7.9941998 5.660064 -0.82202816 -0.4347052 -8.455405 20.016659 10.085743 -3.5524545 -1.2849059 12.365101 -2.6088996 -14.071922 -8.61643 17.728367 -5.7296276 -23.507616 11.702456 7.0030127 6.914274 21.16309 18.07258 -0.03126648 -8.348164 -5.9090433 0.6587377 7.1642857 -7.041259 5.347 -1.6313481 -3.92605 -8.397357 9.198072 9.360762 -9.972187 -3.1741936 -2.448899 -9.566865 15.327469 3.5279424 -6.962265 22.513483 10.435654 -3.9881096 15.816632 -2.0249584 2.6080303 2.3873703 6.9142046 -1.9287004 3.327571 -7.8457313 -17.17465 5.100104 -27.423258 3.460418 13.186838 -11.954041 3.4210174 -7.6089983 2.8893166 13.747009 3.2795148 -24.997757 10.156772 2.3113887 12.938824 -4.6389623 4.8009 -5.406868 5.2625923 -4.0541286 -6.6676207 -7.351849 -0.99664396 -1.4208933 5.680731 5.2523155 -5.4758434 8.089629 9.8317 8.947316 5.240253 5.887905 -3.244246 -1.2097523 20.339912 -10.5015 -1.3223491 -19.474648 2.2967858 -17.660742 -13.013883 6.9974456 -11.952421 17.748434 5.2274776 2.1374552 3.2479146 2.6770356 -8.346817 3.3658242 16.803589 18.175909 9.579074 -1.8387791 8.516834 12.424842 4.0401597 -8.686602 -25.34133 1.2213554 -13.767665 2.6915522 14.052016 -3.8035998 1.8097727 -5.2040706 18.511295 -2.1304655 10.480837 7.9227347 16.411938 -5.3781424 2.1254683 -12.928426 6.298205 11.032286 3.3573635 7.0348163	Ferriheme a(1-) is ferriheme a protonated to pH 7.3. It has a role as a cofactor. It is a conjugate base of a ferriheme a.
138388115	-1.0824991 3.2322333 -1.3951174 -6.825651 -4.459448 -4.085453 -4.100937 1.905888 -5.544157 1.1979592 8.016165 -6.496189 3.2564194 7.417238 5.1208024 -2.2700624 4.068112 -2.1993496 -11.464819 5.410981 -8.745554 -3.8672676 -0.73082006 -9.232278 -4.249162 -1.9057755 0.84252775 11.884983 -4.5922256 -6.231934 1.0739318 -1.3698647 1.8775247 8.998985 3.4351146 7.701683 3.2282648 0.9228613 -1.6884317 1.9608399 -2.6679497 1.6992729 0.7193639 -8.373476 -1.7083645 -4.765143 10.904625 -4.853431 0.29546234 6.2751055 10.437526 0.07404139 4.989792 3.2663383 0.85339785 2.0294466 1.368471 -2.4594405 -4.5081353 -2.7681577 0.042013183 -3.4754486 2.3570292 7.6405115 -2.8078878 1.7741339 2.9917321 1.8452911 -2.3384645 2.9231699 -1.0409063 8.460209 -8.402859 1.0927982 -4.342174 0.025475103 -7.113078 5.4389296 6.870077 9.549069 -0.54074216 1.3767853 -0.03889049 4.4356294 0.385636 -5.382952 1.1763014 -3.6303613 12.365174 -2.0484176 -4.938884 -7.7624116 -0.52639496 4.27543 2.998067 6.103349 2.5338652 4.1138396 -4.6144156 3.0303748 -0.38504562 -4.443791 -2.6510086 -0.37605274 0.9146485 -0.71088237 -3.5791886 -3.907204 -0.0866726 5.9698567 -4.9755335 -9.357411 -7.6466765 -2.580859 0.7646208 -3.0932426 2.7733755 3.6236718 0.7696936 6.8007464 0.4689629 -2.6868696 -1.4661748 0.70141864 6.3646746 -9.80261 9.714393 7.264735 -1.0135307 2.6195042 8.602131 -1.942491 -10.911226 2.4301496 4.7322483 2.0956645 -5.2710543 -0.93660235 4.3867254 5.4835973 -6.629834 -1.8402163 -2.8131993 2.9222386 10.367039 -13.228058 -4.338832 2.3955736 -7.570064 2.4381378 5.5415187 -6.1305223 -14.409565 6.140789 0.3619311 -3.0033486 0.7123405 1.3192608 1.1030322 -9.025175 -0.18941939 -0.7776016 -6.110202 -5.031861 1.6989526 -2.4972992 9.600548 7.4648447 -3.5931137 -5.125309 -1.2760478 2.0921154 3.7646163 -0.7106337 2.776038 -7.7405014 5.424387 4.4450445 -9.512932 -2.6385324 8.92096 -0.4155014 -2.864505 1.6555395 4.219982 0.9243136 -7.611434 5.675341 -3.0687773 3.5789309 6.3365097 -0.42454365 0.28818408 -5.7827706 -0.28410274 -4.0830536 1.4803857 -2.3614862 1.748615 -0.0038013682 2.9621043 -7.0976744 3.42207 3.027579 -4.5273623 2.049353 -0.57311624 -2.6798956 5.562389 2.4667053 -0.4074018 7.2345977 -1.0205821 4.599636 4.6724906 4.0756984 -3.8292582 6.9034853 0.7454061 1.5068846 5.128485 -9.146267 -6.65534 -3.3471577 -9.493159 0.91615534 6.24304 -2.3244298 0.9848761 -0.88292843 3.4579747 12.851269 0.9884604 -5.1000123 1.2216907 -0.07287703 -1.8981595 1.433997 3.188828 -1.4875792 0.393229 -0.48242995 1.3477311 -0.470566 -0.8076624 0.44143584 3.7188 -1.0568255 -6.4290924 1.6866981 1.863837 7.9913006 9.257469 -1.0296801 -6.8111963 -1.0440886 2.9334354 -2.9444745 3.7470198 -2.031646 -2.0378034 1.022185 -7.646601 2.5155835 -5.912603 1.4595878 1.2830296 2.8867912 3.8064587 3.4741564 3.5350995 -6.442384 0.79166377 9.142104 12.740689 -8.74329 3.7879884 8.462811 0.84527904 -2.097519 -10.540971 -6.3005424 -9.054869 8.740726 7.2062993 -1.4830374 0.03988126 -0.98643094 6.161429 0.15068045 6.302493 2.8055034 11.044056 -7.59897 -0.6761813 -9.5915985 -1.8981987 4.195265 -0.8229604 2.3204093	Diafenthiuron-S-oxide is a sulfoxide resulting from the oxidation of the thiourea sulfur group of diafenthiuron. It has a role as a proacaricide, a proinsecticide and an oxidative phosphorylation inhibitor. It is a thiourea acaricide, a thiourea insecticide, an aromatic ether and a sulfoxide. It derives from a diafenthiuron.
72551557	9.630436 22.317722 7.440311 -11.895858 7.4652615 -26.200005 -6.0075808 18.778688 1.292309 16.02595 20.158863 -18.292955 -1.0134938 6.010967 5.060966 -12.9417515 4.603914 2.8592365 -35.945545 11.543501 -24.070261 -20.183722 -17.455442 -23.673689 -18.587915 11.678379 5.0509005 22.728825 -11.636916 -18.353462 -0.4302983 -5.771759 0.39884564 18.672909 24.03306 12.135432 1.327637 26.307053 -2.3622506 9.333595 -14.342345 -6.319462 -4.4667163 -8.918874 -22.99477 2.220792 6.833773 1.5862854 -4.5875607 11.349879 26.299002 1.9202921 17.550608 13.094123 20.563498 -10.42708 4.174021 -2.0768452 -8.616455 -14.368396 5.5011177 -18.825668 9.909386 20.583029 1.3602884 -0.2689793 8.0137005 0.03499937 7.2310996 -0.64735836 1.1597795 6.1442995 -22.079498 10.644939 -3.6376297 3.799118 -18.636337 11.310762 7.890574 6.769228 -13.067432 -11.146865 -0.35071158 12.0542555 3.899876 -3.8219244 14.696722 10.017005 23.32506 -11.943235 -2.6107607 2.8915205 10.034813 1.3422971 -7.739478 0.2954591 14.685712 -1.6699117 8.521403 7.6100106 12.948437 11.344251 -13.825043 -2.7146552 -7.740871 0.15266192 0.7298989 -0.4334165 10.176864 26.62508 -21.736368 -2.152926 -17.914452 -3.697537 15.671162 -0.0885182 -5.008667 3.287632 18.047289 18.48118 26.828678 -0.7712735 -26.840214 -0.7612532 14.158479 -32.408985 32.367718 23.580662 -3.331539 24.467949 20.310638 -4.867014 -19.542067 20.157831 28.14146 -1.3579165 9.991191 1.0803326 34.124634 14.498391 -5.091696 -5.962421 4.2830014 19.499304 32.72433 -31.509935 -6.4524107 31.840069 -26.91213 3.135416 15.319781 0.8742418 -27.412914 3.5468476 -7.9479914 6.718787 20.470427 26.263893 30.760681 -10.811092 -19.511406 5.035629 -22.511196 -15.453129 14.384414 -11.305181 29.247942 16.959187 -20.743021 3.75743 8.831544 18.02338 10.179928 -6.2199163 -0.0717814 -6.639305 31.213032 12.753988 -6.2611356 -14.142911 2.333699 0.6878161 -10.014004 -2.6574988 15.968818 3.3369417 -4.9348984 -2.67176 7.879977 5.596803 15.186201 21.501844 -0.024613753 -3.3490257 -7.2529655 6.3412056 4.013502 0.31367844 0.38829863 -0.47981554 -12.265501 -10.858833 13.010205 18.508362 4.635732 -0.92139745 3.11123 -3.7549975 14.354424 13.32987 -0.0008008778 3.041003 3.435607 -2.4398327 -0.9496736 8.800951 -7.4380274 5.0806465 18.168097 -3.53225 -4.7699714 -3.157937 -11.32658 10.144539 -28.373352 -8.792235 -7.8350754 -0.06808565 -3.034894 2.883152 -0.7155487 14.40635 -7.8671336 -9.8278 3.6483533 1.3308662 25.363108 -5.4860826 -5.115554 -5.5634522 6.5184445 -1.8161134 1.1054614 -9.199181 15.597992 2.228051 3.3184757 -7.3135853 -6.4920654 5.0872493 18.349596 7.4987955 5.4129114 2.1969783 -1.7816434 5.47983 10.170298 -23.121546 -9.260993 -6.438347 0.8843059 -11.699645 -3.382962 -6.308476 10.515831 -2.8620214 6.8553886 -0.14839542 15.391422 -8.244068 -2.8639755 3.5607555 13.667808 0.7507248 22.69121 12.306854 -2.6434007 -15.273275 5.615587 0.14723371 -1.6376418 -6.2895575 -10.97694 -0.274856 19.39047 -5.027877 0.42508328 -9.000494 11.772676 -0.94415396 20.923344 2.5383277 18.236294 -7.6132255 6.2176247 -21.279144 -0.11233206 9.596631 7.6824517 10.647515	(3R,11Z)-3-hydroxyoctadecenoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z)-3-hydroxyoctadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,11Z)-3-hydroxyoctadecenoyl-CoA.
9881423	-2.9442062 4.852862 -2.7911162 -2.015053 0.79368246 -5.2641215 -7.5216494 2.9400961 -1.7713423 1.7940502 6.176926 -7.769226 -0.0027386993 11.115394 3.7693172 -1.2891374 3.2526743 1.93279 -10.118312 4.4709997 -4.7305064 -0.7312451 -0.1477088 -5.0164137 -0.37007284 -1.5288541 -1.695158 6.6664658 -2.5962002 -3.6393268 0.12674347 -0.5971394 4.200163 3.4007647 -0.030811809 2.945848 1.7242374 1.8568269 0.6585151 -0.9535416 -0.5550401 4.1474924 0.41154146 -4.0145745 -0.6940725 -2.8415987 7.688725 -3.934743 0.8259706 1.1146619 5.375701 -0.8082815 2.7341423 3.5270805 -2.8433423 -1.287204 -3.5350895 -5.62079 -5.336626 -1.6413922 -1.9314 0.9096824 -2.0038328 1.3478937 -2.2477722 -0.33176163 -0.9018416 0.9884244 -1.0632374 3.1701202 -0.23396942 0.7138697 -0.5178108 0.68872786 -1.9981232 -0.9193417 -4.2918534 6.601872 6.220244 7.260319 1.8542821 -4.388586 1.6059797 0.04672911 -2.1835294 0.30633542 0.55585873 -1.7725111 6.7739973 -3.7265384 -2.658481 -6.3104696 0.2904586 0.10782811 1.3733193 2.0390992 0.24536112 -0.06793763 -4.5621243 0.13500968 -4.0258527 -3.6413493 -5.0077667 -1.4850967 3.944855 0.89790523 2.0460582 -5.3687043 0.33258885 2.9744334 -2.1704018 -3.7496402 -4.348451 -2.7982376 7.480599 -3.531187 3.6749477 1.2203207 2.7913218 4.211435 2.1612332 -2.077655 -6.406614 -0.6553408 7.6245933 -5.147798 6.210625 5.170058 0.049830556 2.0391843 4.30926 1.4691876 -7.2699494 1.1573247 8.099322 3.3257878 -1.4729027 -4.1533895 0.4929312 6.500706 -2.2202728 -0.81028426 -0.42047623 4.0999155 8.609302 -4.2869167 -1.9109306 1.9174508 -5.7037473 1.1305494 8.935926 -2.8280554 -11.84834 1.3397105 -1.9812497 -0.399489 3.4350145 0.5257582 1.3499612 -7.169646 -0.90061224 -0.75654083 -5.4095087 -2.4397464 5.850855 -5.3031282 9.465707 3.6804016 -3.1009731 -3.0812993 -0.19542988 -2.1895242 6.886799 -1.9840552 3.707268 -3.3864057 2.1189463 -1.1325094 -3.404918 1.7691507 6.648463 -1.1247675 -3.2884464 -2.1226351 4.4211454 -2.0736477 -5.6643734 3.4671097 -2.2729468 -0.72639877 8.266425 -3.3573732 -0.36968845 -2.428715 -4.325809 -1.7631505 1.0230746 -2.2633967 -1.6121744 -1.5955261 3.4836593 -7.318183 0.80181307 1.7220869 0.7490889 3.8514173 -0.13836704 -2.4815178 7.7221575 2.5134258 -1.0567223 6.7476716 2.4411876 4.7272687 4.516549 3.0784762 -1.511014 4.423659 -2.3668149 -2.7020767 2.929566 -11.601271 -6.084593 -4.519516 -6.336705 0.3363024 7.387222 -4.0674057 1.5582539 -4.5963187 1.2195752 8.724464 1.7171766 -3.0201497 -3.1223524 0.49420828 -1.831038 0.6808933 2.0807478 -0.6460654 1.0352216 -7.363955 -4.052674 -0.42106247 0.22074333 -1.5171018 4.5991364 1.2803819 -4.0353155 1.4518821 2.7206912 4.079714 6.0172853 -1.4003186 -5.0853143 0.45625225 2.1949337 -4.6899977 0.34720063 -6.493191 -1.1288764 -3.3316731 -6.4055204 5.805933 -6.644956 0.1521329 -3.9786837 0.69547606 -0.039797112 4.3159137 3.6154826 -2.3418746 0.97455937 7.577585 11.242154 -3.787198 4.2814627 3.9003859 -0.035247505 -1.2517663 -6.553771 -7.728923 -5.775687 6.4080167 3.1962466 -2.815254 4.0533686 -1.2843645 3.2386947 -1.2320279 1.1061211 1.719614 7.4116178 -4.124032 2.3204806 -2.823376 0.18865675 1.383836 0.72947127 3.5687401	9-methoxycanthin-6-one is an indole alkaloid that is the 9-methoxy derivative of canthin-6-one. Isolated from Eurycoma longifolia and Simaba multiflora, it exhibits cytotoxic activity towards human cancer cell lines. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an indole alkaloid, an aromatic ether and an organic heterotetracyclic compound. It derives from a canthin-6-one.
52923862	8.452309 13.559812 5.1503487 -14.370902 6.835271 -11.06395 -8.548972 9.577318 -15.294539 11.1141205 22.492924 -16.979979 6.16085 0.9804404 -0.15834069 -10.108314 -0.08825861 14.23189 -26.501253 1.4063649 -8.970888 -7.947366 0.2501363 -25.266335 -11.5493 16.941973 -0.14663926 25.18038 -13.742166 -14.554337 1.0073732 -12.099724 -6.4168777 11.306622 23.244091 15.809165 -7.517532 33.005028 -3.8174853 13.3049755 -3.6976693 -21.727987 -5.6649823 -7.286431 -24.136183 3.5404463 0.10390417 3.5923653 -2.7514064 9.896849 20.570402 7.829611 16.967665 9.878953 12.376476 -18.531124 0.6442126 -2.2000847 -1.7106383 -10.875293 -1.7607701 -24.789284 2.7821772 29.494371 12.20207 3.3696494 1.3145874 -5.125204 11.83636 -12.80608 2.068176 -3.2477543 -11.361882 12.600328 -2.8114638 7.0208855 -8.196636 16.803856 6.351179 6.6840777 -13.046188 -1.0735791 2.4434717 17.606747 3.1648715 -1.0039889 7.709426 6.43536 30.028666 -15.436016 2.9627461 11.839263 17.901974 -6.7702537 -4.544802 -1.1376004 6.2541714 -0.64174944 13.085365 16.507473 13.4500885 10.0223255 -10.262747 -1.6943262 -23.846352 11.670385 4.092498 -1.8808689 11.579622 24.596659 -14.535183 8.178177 -24.639555 -5.9616785 5.6054444 6.7759037 -10.482657 10.697921 14.970081 20.993917 32.40211 4.573929 -10.641681 0.7900057 14.634764 -46.274937 23.747082 31.180517 -1.2237868 22.4284 26.314058 -19.455652 -11.00799 10.370676 18.34978 -4.637429 11.765608 4.7221017 31.081139 4.507714 -13.806549 3.009113 3.0192313 9.7497015 27.250895 -35.684696 -8.053149 29.219883 -21.204584 1.0088031 6.6908045 -0.17897266 -21.433172 4.9263825 -11.888423 10.228579 7.8719335 25.918818 36.72312 -4.345147 -22.74876 10.612907 -13.214176 -16.110312 22.833279 1.2997235 10.081467 24.57362 -11.132125 18.035812 12.184273 22.68326 -1.9720471 4.3621154 -3.9847796 -0.16772144 35.81034 8.948095 -23.138494 -24.818424 1.6907722 6.46639 -11.187847 -3.6155336 17.321615 9.390816 -7.770534 1.3492587 10.911623 18.046041 7.5078483 31.670237 -3.5005972 -3.4608676 1.2794015 5.331876 5.2161446 14.256027 11.043894 5.7728324 -13.790374 -0.90221864 7.317531 4.631241 9.957993 -12.901504 1.2089444 -4.606101 3.276309 1.2761798 -12.6775 -1.374919 11.880088 -21.619665 -0.596486 -2.7386484 -7.735464 -4.0637894 22.080864 -8.605585 -8.978017 17.378391 -13.65235 8.323964 -41.208805 4.244354 -15.825298 -3.0338774 -10.792567 14.48815 7.6352153 7.664169 -9.36079 -13.833238 5.8046093 1.2981672 28.149767 -2.7481728 -15.231516 -3.2471135 -2.4168148 -4.1887875 8.290028 -8.495136 6.819015 9.314513 1.89472 -2.675573 -7.329995 22.44529 13.371706 2.354422 0.6374231 2.7810917 5.842286 -7.52147 15.595389 -15.955436 -17.51236 -12.058233 8.73997 -12.064922 -3.3232691 -12.720562 17.35458 0.33675757 6.197624 -14.022491 18.30235 -7.603115 -13.288474 -6.1877446 5.2450824 3.6949103 3.4693694 30.301903 -6.557286 -9.611967 18.426365 -10.6872 -9.556222 -0.062012777 -11.760248 -1.9890528 19.922295 12.756132 6.618676 -8.128501 13.6163645 12.825592 16.974508 7.4593954 14.022988 -3.5252728 14.156715 -13.16275 5.3720446 4.820798 6.811413 11.05344	1-icosyl-2-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-42:4 in which the alkyl and acyl group specified at positions 1 and 2 are icosyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It is a phosphatidylcholine O-42:4, a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a PC(O-20:0/22:4). It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
11870427	-0.9329626 4.486144 0.8615165 0.039210945 -2.044343 -8.103947 -3.6889992 -1.4518546 6.4402275 3.5203383 1.3138093 -0.46746612 -4.849574 7.67257 3.1014147 -0.68321776 5.4986043 -2.9652557 -14.866053 6.2910447 -3.6679199 -11.678109 -11.466907 0.046163402 -7.202033 3.514756 -1.2409075 5.098894 0.9615105 -4.5097322 4.2160506 -3.587948 2.1627438 5.757132 12.410418 -2.0231135 -1.1216499 6.301477 -2.8856153 -2.9939358 -7.359273 1.9126258 1.5452623 -0.86705273 0.4155521 -3.8677948 1.9309028 0.79094607 -1.1821867 10.95801 5.880325 -4.9930863 7.277605 -1.0987937 8.502627 3.8123071 -3.810491 6.734254 -3.2865882 0.9563642 3.4938128 -4.4216695 -0.61129904 9.270487 -2.2729743 -0.25339976 2.1524138 4.023357 -0.31536657 -3.1901176 -2.2351632 2.0832818 -6.1440153 1.2769336 3.346762 -2.2856548 -6.2090287 6.3187094 1.0428272 4.7424545 -6.1874094 -0.53644335 0.11000323 3.9693666 0.23378956 -4.9919386 6.0575886 -2.928811 6.6517963 -0.9775509 0.025131375 -0.22145922 -1.9145423 0.71847194 -2.8059268 1.2208794 2.4273531 3.2155838 1.2104623 -3.756482 6.048648 -4.180253 -9.244456 0.2051179 8.091756 3.2308495 0.22821943 -1.0455601 -1.3388647 1.2259336 -2.629502 1.3753318 3.9282637 -0.8560151 11.7454 -6.4709167 -0.92291874 0.83799416 7.544124 4.0989304 3.64336 3.2249708 -6.0227494 -1.4404467 6.212455 -12.991946 10.941214 2.556091 -6.4838085 6.5252304 0.6775746 3.9914286 -9.062077 8.721549 14.824737 2.239753 4.6332817 -0.020428397 8.185838 8.200597 -3.2213612 -1.4972951 0.4648802 2.3174016 5.4114256 -3.3542674 -4.443181 7.274002 -8.931232 0.29888323 2.124342 1.6341072 -9.394046 2.6164408 1.0882633 0.24768318 11.442043 3.1194692 6.207505 -4.1120815 -8.568915 1.6074736 -5.088217 -3.1281312 1.3136154 -1.079247 14.47933 5.9338193 -7.8440323 -3.0162103 3.0541053 6.3808565 3.2282643 -0.7325132 -4.8303022 0.11827585 4.021811 7.8561115 -1.8999938 -0.6530606 -7.513216 1.2205935 -7.077283 -0.22559656 0.8401573 -3.8519764 0.5927106 -1.8466997 3.8929377 -0.6858062 2.8938687 4.0642724 -0.6449606 4.270041 1.7510184 2.1012635 3.344279 -1.2152004 2.7748528 2.5285254 2.210334 -2.3857582 5.0602956 10.597913 2.3497918 -0.8217553 0.45648772 1.2581384 1.8496174 5.2911496 1.3362616 -2.2566376 -3.6951704 -5.6106777 -3.1218674 4.495859 1.112167 1.835774 1.8619149 -2.8390217 0.447247 -6.5413804 -0.115695134 5.171271 -3.5436397 -7.086125 -4.950699 -0.5609539 2.332354 3.1742477 -0.048138782 -0.5172355 4.110519 3.7397707 0.35109073 -1.1125464 4.374734 0.65194607 -5.782026 -3.2702444 -1.7828867 -3.211923 -4.3540473 -0.55088264 4.8745213 -1.3207349 0.019606099 -1.6881447 -3.048121 -5.2685146 3.640326 2.8619576 -1.6491371 6.690244 3.7230105 4.035256 2.0332499 -8.843471 -1.8387034 4.1956573 -6.024847 1.1422691 -1.0765276 -2.0542865 -2.001968 -2.9233754 2.7023373 0.020839445 7.3842196 1.8595345 2.405046 -3.8322334 -1.059799 3.0107539 10.028113 1.7867588 2.522872 -0.57021666 -0.796651 2.0103292 -4.1867576 -5.1613994 -1.9072467 4.2778783 6.486821 -7.760429 -8.245567 -1.835174 8.359679 3.89861 3.0450091 -4.51608 13.155129 -3.7727485 -2.2470198 -11.231975 0.2746763 -4.0289803 3.7532494 3.054972	Spectinomycin(2+) is an organic cation obtained by protonation of the secondary amino groups of spectinomycin. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a spectinomycin and a spectinomycin(1+).
11703984	-0.5091635 7.118696 -3.123677 -5.859694 -5.430005 -9.966538 -9.095954 0.28979412 -0.9455214 6.8090553 7.964791 -9.720282 2.7739067 9.922072 4.5296097 -6.0062814 5.427156 -1.7859765 -15.983487 3.8300533 -2.8526173 -12.55893 -7.128155 -5.294708 -6.99531 -0.49893782 2.8686316 14.793382 -1.6075525 -8.729667 -0.40538594 -4.6567163 -1.1099863 6.078446 9.782926 7.006611 0.7292833 4.08828 1.4344131 2.1778085 0.80558825 0.57037044 3.3475251 -7.179047 -1.8123391 -3.7673657 0.088657305 -2.0781813 -0.5686446 5.5484014 9.666336 -1.4863901 3.9063895 4.3632708 1.783235 0.8255252 -2.9382663 -0.7845765 -0.02595897 -3.3815632 1.9164389 -5.645418 -2.891683 7.339168 -2.1434107 3.2667308 6.8586855 6.221014 0.5732275 -1.2122798 2.5748494 1.7586093 -9.108714 -0.12203409 -1.8219744 -3.21789 -8.570268 12.4649 6.183903 9.180333 -3.2910218 -1.0670673 1.4608921 8.436289 1.7969813 -4.8278666 1.3716022 -4.2746763 12.954659 -4.515231 -1.7023995 -1.7059493 2.6636534 -0.9974822 -3.8373797 3.130948 2.779242 2.641854 -4.37174 -1.5258522 2.4332724 -7.3507123 -9.836211 -3.0913298 4.0238323 3.566075 -0.20457615 -3.0042305 -0.12818672 2.4499578 -5.591612 -1.2063494 -7.4721265 -5.932007 6.228391 -2.2275114 -2.275353 3.0306728 5.109211 10.000176 5.362589 -1.0339003 -1.0938118 -0.51763093 5.268628 -11.958636 11.315806 6.765631 -4.514191 4.371801 7.0692983 0.7488649 -8.58549 3.007803 11.05961 2.441646 -0.06572904 0.06423682 10.972191 8.897006 -2.107462 -0.21949801 -3.391173 4.779712 6.61535 -12.079937 -5.068883 2.6745236 -6.0856156 -4.532037 0.031207353 -3.5575721 -14.405457 6.26982 3.1851766 -4.4939203 4.740297 5.262053 4.9969296 -5.5927672 -5.1740694 6.087046 1.3552078 -6.8617644 3.7480123 -0.23822452 9.586176 7.1323285 -9.27531 -3.3988125 -0.88189006 9.603512 2.8762736 1.9814277 -4.006741 -3.9474316 6.444458 5.5252995 -3.6115882 -1.6033378 0.8382065 -0.47720835 -12.347205 -4.676328 0.9108886 -0.4509943 -12.096016 6.004386 2.1439233 2.1795099 5.611166 5.4664106 1.1277735 -1.5303209 3.0414383 -0.8432979 10.795723 -1.8185569 2.761851 2.2850392 -0.41658783 -4.358554 -0.8437656 7.4933386 -0.38531834 0.38171178 4.875347 -5.9349413 7.689289 0.9962672 -0.41679496 5.702601 3.4274445 -6.4013863 3.1606183 0.55881584 -1.9472088 0.16776294 0.7726901 -0.23400956 1.1699818 -3.1613119 -4.5325437 2.8828187 -6.4158287 0.27685216 2.5100763 0.8588818 1.9881924 1.1370869 3.1481514 6.7445188 4.132073 -6.950025 3.3424256 -1.2597667 0.09173465 -3.4847474 -3.9956648 -7.4573126 -5.5733337 0.52673084 -3.830267 0.15268698 0.0076892823 -2.733035 -0.14350162 -0.55410486 -6.20864 -2.8494442 5.185384 2.2829056 -2.13586 2.5681152 -0.16273606 -1.6728122 5.0382338 0.74599504 0.514863 -2.8422818 -1.4916747 -6.90891 -4.4300957 1.4771119 -3.7016327 2.9477892 5.3797693 2.6176705 2.5820749 -0.70245343 0.60617703 -4.5201244 -0.7184148 8.624294 4.6383657 0.85311127 2.3970897 9.022877 2.618029 -3.2211478 -13.79712 2.1675715 -0.14140764 7.451511 5.0408425 -1.6988643 -4.883674 2.3344395 6.608438 3.653991 2.810411 4.605333 7.3066173 -0.1236201 -1.8247557 -9.847855 5.879363 0.07898878 0.83820945 7.2349415	Rotiorinol C is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9, a 7-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, a methyl ketone, an organic heterotricyclic compound and a primary alcohol.
119058142	7.9087224 11.608775 2.4005594 -7.6881986 -5.3442063 -9.445919 -8.6269245 3.3610415 -12.178269 9.697307 15.342852 -6.897748 7.4270167 3.9146428 2.740505 -7.180296 7.482742 4.994328 -17.315702 6.0946283 -4.381765 -7.3458595 -2.1097383 -9.541216 -9.319489 4.374551 9.2785425 14.104796 -6.0746775 -8.792099 -2.1095161 -5.857396 -5.2906213 5.4854 16.665598 8.620618 2.3361716 4.5230107 1.2135262 6.332312 2.3934176 -5.783135 -0.4625613 0.0644791 -7.075481 6.191491 -0.76343256 0.6053921 -4.414563 0.3599617 9.530926 7.0378613 4.821831 6.1225886 0.3409108 -3.0818417 -3.5146813 1.912947 2.3798594 -5.584221 1.3288494 -6.6499734 -1.3833685 8.738966 1.5641042 1.4714353 5.6465545 0.19991323 6.5431705 -11.010407 9.1615 0.5353191 -7.963265 -0.9826001 -3.3318427 2.3794124 -7.9437323 7.6383433 4.436712 6.069856 -4.3363705 0.82576823 1.8330791 11.390059 2.4941056 -2.7947526 -5.445122 -1.7015364 10.399043 -4.6776447 4.214334 2.2249608 7.235099 -1.0693773 -3.274516 3.3960028 -1.623889 0.27603754 -3.4981098 2.3270051 6.1321206 -1.223042 -7.0285406 -3.994872 -5.138149 5.6610985 -4.2204905 2.2255337 4.1674423 4.5065556 -5.199326 -2.7719922 -13.187314 -6.541345 -0.74361575 0.8837674 -9.07308 9.273983 6.062959 10.568036 13.274746 -2.6364112 5.9907427 2.0748258 9.045201 -17.911377 10.776436 13.177143 -5.526337 8.149888 10.003655 -4.9158955 -6.651416 3.2621868 8.9565935 -6.837063 1.6220982 -1.3755114 14.171648 4.546854 -0.7836621 0.45228913 3.8644485 7.151553 9.30138 -17.000757 -3.7153213 7.4551225 -5.8423266 -3.5966787 -3.8755898 -2.8992126 -11.564117 3.7017782 3.2003598 -3.2416124 -1.7960148 9.271316 13.343754 -2.3538277 -12.125126 10.177933 2.461237 -5.807922 9.863238 -0.3200821 3.4374769 11.202656 -2.9676626 4.0688496 -3.2896614 12.781635 -1.2575619 4.2484097 -3.436048 4.154516 13.431897 4.6354623 -3.880969 -5.47775 4.687023 1.6211355 -10.463016 -1.3056653 5.7798443 2.4851809 -8.05513 -1.3676952 2.0734715 6.6145973 4.6929893 12.956926 3.2624605 -5.101827 5.7276382 8.102695 10.35058 1.7384206 6.3986673 2.3215425 3.5751011 3.2844348 1.4429985 -1.285814 2.641569 -4.4698296 2.051225 -7.367557 7.248098 -3.5880446 0.13709307 3.8825681 8.597395 -6.5644436 6.374957 -4.3785706 1.0121733 -8.597933 5.722171 -2.9851894 -1.7853802 10.704048 -5.6493316 4.196474 -14.164732 5.1263423 -8.002541 0.22993316 -3.6925728 6.5880113 5.1452694 3.626395 2.0934637 -4.510545 5.1537576 -4.3632827 4.599586 -7.032889 -7.531961 -11.820743 -4.720428 -1.5791575 1.2676897 -6.532692 1.2896032 7.072077 -5.9388556 1.31809 -5.253873 9.806437 8.8102045 4.170439 0.5475707 3.2244337 2.0292535 -7.084895 11.3525 0.009607285 -8.649191 -6.140795 6.5644746 -7.2926064 -4.624401 -5.0293818 0.060012937 5.9822917 12.276234 -1.4144771 9.24 -3.105411 -4.219736 -2.583995 0.46889532 2.803858 -0.08790475 11.526819 0.7674015 5.087023 5.5173616 -4.6930184 -10.142449 9.862339 -5.3601913 4.3613815 7.949224 6.7146335 0.4020778 -1.6334913 8.526899 8.451197 7.0582237 3.2826097 3.25468 -2.6810374 0.34911013 -0.368144 -0.7557676 4.1683373 4.6237326 1.9144465	8-oxoresolvin D1(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 8-oxoresolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of an 8-oxoresolvin D1.
44602462	-0.9632596 4.1166515 -2.7183335 -3.145907 0.11344682 -7.193511 -2.2014997 1.9170666 -4.099127 3.0948796 2.9648776 -4.628426 0.4710359 0.3044341 0.7854096 -3.6859403 2.5692413 -0.47102076 -7.0434165 4.5438766 -4.5705023 -5.742616 -1.3087304 -4.3546104 -1.6316324 2.0688705 0.91611695 2.1611676 -2.680859 -5.98173 -1.5382764 -0.45023212 2.2144952 6.173348 2.1100268 4.732272 -0.49359608 2.4290888 -1.8597378 4.5864186 -4.375049 2.8477404 3.2108452 -2.30835 -6.1685386 -0.6221664 3.2453976 0.033622455 -2.3200226 2.3533661 4.3323035 1.0570614 2.4956303 2.622951 -0.33055586 2.4497702 0.4896808 -0.86016285 -2.8441355 -1.8745705 1.564877 -2.0645454 3.1044278 4.781532 -5.254355 1.8896489 1.5826389 3.911741 -2.7987378 0.53722996 -1.8394367 6.461335 -7.5027046 -2.4427302 -1.344832 -4.325652 -3.5308414 1.5444609 2.708119 7.4644003 -0.8657164 -4.2589626 -1.1082923 4.97616 1.7164458 -2.3220913 1.5305545 0.5034547 5.176768 0.13818222 -2.3134966 -3.3225539 -2.5635235 5.049764 -0.7391569 3.0967703 -0.01974307 0.936132 -6.3720574 -0.7437606 1.8983631 -4.356983 -2.9278927 -2.1853037 4.8355937 -0.5791469 -1.8117363 -4.0382404 -1.1310344 3.8551679 -3.0942948 -3.6301322 -5.3351455 -2.2939348 4.563547 -4.441041 6.0061646 2.1005332 -0.5093067 5.887027 1.5533304 -1.5222781 -4.9555697 -0.7839003 7.3442225 -7.9198885 7.352297 3.842015 0.7463128 3.1198874 6.10458 0.37125304 -6.2434697 5.0979366 7.4067774 0.6136436 -2.3752215 -2.7453837 6.797597 3.296686 -2.9656854 -0.7309743 1.126502 4.252988 10.318978 -7.702669 -3.8794215 5.084303 -6.0770044 1.3923111 5.5391064 -3.9040508 -6.320752 2.020046 -0.83037573 -0.6499213 6.721342 1.8493183 4.3938384 -8.16264 -4.1430626 -0.9277984 -5.31577 -1.7838577 1.0893002 -2.9030955 12.892958 5.0413537 -4.0188327 -4.530341 -2.0987692 2.3199663 5.661442 1.1034702 0.823092 -5.150141 7.1335373 5.425467 -7.657261 -4.413309 5.348989 -1.3807409 -5.7049556 -0.9382958 5.293916 0.6932891 -5.416618 2.0104098 1.1743023 0.52365327 10.401853 1.550725 1.6255884 -4.1134443 -2.3577697 -0.89075917 5.330055 1.9806621 -0.1716346 -1.7855283 -1.628228 -6.1522083 3.4638844 5.369185 -1.1359535 -0.40491736 3.8904471 0.74990696 4.7821116 3.3088536 2.4468162 4.2763143 1.2393798 -0.10307775 6.0592685 2.9504547 -5.200597 1.101421 0.81495166 -1.4386542 3.047309 -4.5149527 -4.9651055 -1.5185599 -8.0828905 -1.3888077 1.1346234 1.4676086 -2.8138494 1.5155311 0.48225573 6.691204 -2.562619 -2.3849325 -0.40637177 1.5371426 0.19070472 -1.0581183 0.2076086 -2.2520256 1.706702 -1.298597 -2.2956865 1.2178688 -1.6125488 -4.220292 1.4879833 -0.13322702 -4.0875216 1.4232105 4.937234 5.1231184 -2.216031 0.4316914 -3.412873 3.538404 6.177037 -4.399204 2.0845678 -3.5733674 -2.797897 -4.0874796 -6.110429 1.0816046 -2.9164503 -3.3876073 2.4266367 3.8722868 5.1491055 0.475648 -0.18832283 0.069530696 1.9197731 6.9970856 7.2002892 -3.7273474 0.94397795 3.3689811 -2.816251 -1.7166691 -5.6591673 -4.498288 -1.7674663 4.6114273 4.518734 -3.1321118 1.0791997 3.7017214 5.5353475 -0.71854883 8.570052 -4.1880493 6.569544 -0.93727624 -2.191679 -8.626591 1.260785 1.1442463 4.0290556 3.87888	6-aminopenicilloyl-benzylamine is amide formed between 6-aminopenicillanic acid and benzylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It contains a 6-aminopenicilloyl group.
162246	-0.3844064 7.0113683 2.5556087 -6.912022 1.8410022 -14.136654 -1.5545791 3.219041 -1.1058123 3.351655 4.050667 -10.982458 -3.8842824 1.4650544 0.0028879791 -3.4477935 1.8092589 0.5484506 -18.669317 5.385305 -8.741239 -10.235805 -1.1712513 -12.306045 -5.579547 5.363685 0.68989 10.588292 -4.044253 -8.577911 2.1322033 -5.373377 -1.4430101 9.20585 13.631988 5.2328453 -6.150193 14.581742 -0.8810611 7.447924 -8.100996 -4.759797 -1.9592336 -3.0234966 -11.32858 -1.4687821 -2.2455869 5.2458134 -0.018007562 15.180559 9.110087 2.88741 7.61282 3.3414943 10.257841 -4.893253 1.0095109 2.5486372 -1.7823763 -2.9965577 -0.43036452 -12.796255 3.7216594 13.288964 0.7827612 2.3814888 2.5038433 1.1476793 3.6854317 -4.2648697 0.07905036 2.179647 -10.18918 7.4221263 -2.8005598 -2.1173184 -8.263324 10.195937 0.9761326 4.100386 -11.310486 -4.2800694 -2.58705 8.104902 5.2000613 -3.4698396 6.0759926 3.528275 13.2263365 -5.9670634 1.1765504 4.0254273 3.1144917 1.0599089 -0.5599883 -1.1313974 3.975849 0.48274565 5.2571616 2.559367 8.742027 2.6154683 -9.194881 -2.530041 -3.6949384 5.371998 -0.50992775 1.47409 0.29754725 10.487212 -8.022564 4.6553764 -6.3255143 -2.2379851 5.8767605 -4.4232264 -1.9242572 6.9354987 9.329832 9.153865 12.297705 3.8368003 -9.170368 -3.2285924 4.0576773 -19.17133 15.09856 14.427858 -5.7196646 7.5731463 10.28492 -2.8551705 -10.173655 11.176943 14.894978 -1.2311596 3.943385 2.0010476 19.05182 5.503732 -9.472742 -0.2787257 0.22950685 5.6148505 17.62805 -14.763365 -6.6848493 14.0823965 -11.180679 2.6762166 5.4419403 1.4740895 -10.9247465 4.6792603 -3.9189212 4.521111 13.211047 11.950062 19.53191 -3.779524 -16.431488 2.5941923 -6.884355 -7.5439205 6.31185 -2.2115402 18.351189 10.382677 -8.772765 5.8424773 7.0830116 13.605619 1.3489491 2.5415642 -3.5805728 -0.33353835 16.761223 10.05997 -11.9689245 -13.29256 -1.6361023 0.41618788 -8.973972 2.0802758 6.550616 2.4482985 -2.965268 -1.1614182 7.067886 7.4922705 6.5394297 14.918574 0.012200236 1.3378465 -0.07676944 2.7059455 4.002843 6.19842 5.3198037 1.4273502 -6.167117 -0.55709004 5.170524 9.601536 3.5787911 -4.590829 0.7785386 0.93765956 1.7736614 5.929559 -2.4056022 -2.1223485 0.45858678 -8.285322 -1.9477997 2.8762784 -6.415563 -2.1553059 9.485765 -4.749382 -4.3859572 5.3717914 -4.962675 8.825225 -17.548037 -0.9919067 -9.299106 3.0094101 -4.7706017 7.132497 2.678751 3.5878944 -4.4410024 -4.945751 1.6695973 1.4608461 14.9120455 0.24057816 -10.011756 -1.9521568 -2.2715628 -1.8716508 1.4393227 -2.4197314 7.2935433 2.2689772 2.059269 -4.6163535 -6.372535 2.3732338 8.263727 1.187633 -4.8351674 4.172386 3.87106 1.6299388 7.2692366 -10.400498 -6.373728 0.19172548 -1.1365113 -6.817372 0.89427996 -3.8812842 6.7449656 0.7233093 3.317194 -3.341678 10.23624 -3.424668 -3.7168496 -4.5236173 2.5368004 3.4156058 8.375259 13.462095 -4.565643 -6.753904 7.0443373 -1.5584718 -5.6400986 -1.654695 -0.3114575 -0.15485647 10.608523 1.1645743 -0.6676157 -5.798789 9.198721 3.4171174 9.323292 -0.33951992 12.7211485 -4.798818 2.6952732 -15.7523365 2.6006148 -2.077591 5.883244 6.8251967	L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid is a glycolipid, an alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid. It has a role as a nonionic surfactant. It is an alpha-L-rhamnoside and a glycolipid. It is a conjugate acid of a L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate.
11635141	-2.9940097 6.1302104 -3.1553204 -2.7099388 -1.792221 -13.445258 -11.380791 -2.1369379 -0.46172744 3.6506732 15.077652 -11.077102 -0.16208166 20.100143 10.731464 1.316678 9.807152 0.51992244 -20.013956 11.760155 -3.0096247 -9.946035 -1.7142098 -7.244505 -4.2835317 -1.1988237 -1.8989574 19.152164 -0.8815075 -5.0396757 4.993996 -4.576874 4.9587674 6.8181586 7.351777 4.1578884 1.4979342 6.2874827 -0.080658525 -5.3787327 -3.570137 7.1966906 -0.152011 -10.69674 6.007544 -12.124002 10.163444 -10.131826 3.6813471 8.144237 10.654727 -5.4356184 6.9848967 4.189469 1.4316872 4.3522916 -9.993534 -0.70925796 -6.6001134 -2.176749 -2.8533359 -2.5258658 -6.270043 10.723238 -0.74429095 -3.0712302 3.1088324 3.1729908 1.848824 2.1766257 1.9839909 0.16018955 -5.3097844 1.3338516 -1.9523091 -5.28657 -16.24349 19.713911 12.143302 13.578407 -3.3767645 -4.7072453 0.16522187 2.726135 1.3209772 -5.2973795 -3.3039298 -11.471821 19.16171 -5.171628 -4.574542 -6.647581 0.7159293 0.49251652 -0.33990288 3.2051327 2.2361465 2.1621 -4.1508956 -2.6656392 3.979448 -14.576234 -11.477293 -4.916338 6.2039104 7.0808434 -0.87352794 -12.984027 3.5583415 2.7215364 -4.4126296 -3.45871 -7.263895 -3.2231596 13.330263 -7.1316996 0.8257347 3.0538704 5.727873 7.7111087 7.2400293 1.0670267 -2.3650892 -0.8288198 14.908855 -17.719254 13.498687 7.897041 -9.728229 5.604969 4.1886497 2.0367491 -16.455894 5.282501 16.942032 9.041971 -0.14626798 -4.7149053 5.7466497 13.692066 -5.1187673 -0.38408124 -4.372183 4.6499987 11.846759 -12.354898 -3.849184 1.7214671 -11.205233 1.955663 8.212123 -4.401925 -21.390984 6.4756875 -2.2758741 3.1125784 9.158271 -0.4563464 5.437775 -13.2281885 -11.282226 2.4308999 -1.7369301 -4.3505287 11.286693 -4.5135684 16.635332 13.222062 -7.3014803 -6.3264203 2.5686362 7.2058873 6.8549705 0.7881505 0.04457681 -3.6720095 5.3335705 6.0275993 -7.318363 2.5406072 4.720008 -0.12551427 -12.986964 -6.416481 5.320131 -5.389614 -11.473591 4.390287 0.25052938 2.9489625 5.4790525 -1.3235508 3.0848262 0.029170677 -3.9272702 -1.26828 9.15882 -5.0751696 1.8546908 2.0734062 5.6252317 -7.7692895 5.6443877 7.710043 2.5080369 -0.9947149 -1.4826777 -2.712348 6.455997 3.5435946 -2.049133 6.1820297 1.9132849 -5.6780663 5.5326915 4.3761573 0.8675237 3.7087405 -2.190338 -2.848011 7.5309086 -9.900651 -9.212875 -1.0659688 -9.032338 -4.2931128 6.1128483 -2.1830087 3.099459 -3.8409774 8.972941 13.351147 4.614606 -3.8417864 -2.8437428 1.1899657 -4.508763 0.28719518 -5.294935 -5.9210463 -2.1484818 -8.512772 -7.1520095 -0.93575084 2.0187974 -1.8621863 4.1197057 -0.012962466 -5.1221256 -2.3423276 0.81464237 10.185501 7.2143693 2.1175933 -4.15468 -1.1794055 5.3817616 -9.178151 0.38655314 -6.8307776 -4.7427235 -8.240012 -9.143722 2.3356712 -11.0585375 0.8259296 -2.4116557 2.035951 2.6842728 6.3338914 3.347821 -8.980931 3.075958 13.440624 12.918654 -5.447433 5.459342 7.6151347 1.8945916 -2.5013735 -20.692724 -7.3737044 -12.045117 13.782052 8.2802305 -8.405483 6.047408 -2.7397058 10.276768 1.734378 0.9001019 0.3084456 12.953394 -3.8040185 2.608148 -10.447333 -0.11292739 -4.081807 2.594706 11.411214	Longipedumin A is a lignan isolated from the roots and stems of Kadsura longipedunculata and has been shown to exhibit inhibitory activity against HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It is a cinnamate ester, an aromatic ether, a lignan and an organic heterotetracyclic compound.
24779481	5.619312 8.344372 3.1296978 -9.283263 7.1166124 -8.72112 -3.0807953 9.541324 -6.1843357 5.425864 10.81493 -12.269652 1.5358338 -0.6747823 -1.7053251 -7.354491 -4.0017486 7.7804503 -17.866755 0.45647767 -8.945442 -8.653312 -1.5958586 -17.24587 -7.672521 12.032457 -0.68689126 14.128059 -9.366242 -10.373108 0.678902 -8.141112 -2.9092767 8.312887 11.475028 9.946265 -6.9337993 24.369303 -3.5269835 9.541745 -5.7746053 -11.32187 -3.5404315 -5.1672378 -16.621729 1.1566116 -0.30431497 3.0248013 -0.37785938 6.7758446 13.43508 3.2073746 10.625016 5.7333913 10.614634 -12.326528 2.6643262 -2.1480374 -1.8635287 -6.9435244 -1.4390612 -17.182808 4.3897877 18.456747 8.476571 1.8460768 0.3937181 -4.0147653 6.9139447 -3.807128 -1.0826316 -0.8317895 -8.426236 10.494334 -1.967858 2.8350003 -6.3621664 8.797436 2.4342728 5.220888 -9.756854 -2.753419 0.20042247 8.689019 1.9774315 -1.0942826 9.094913 7.2975764 20.02004 -7.508574 0.7402572 9.138601 9.868633 -3.2503307 -1.7744313 0.73990846 6.632551 -1.1590272 9.905964 12.061199 9.755607 7.9741573 -6.215349 -1.1307262 -16.242798 5.9433527 2.6656337 -1.5299217 7.216069 16.804506 -9.483283 6.052662 -14.648723 -1.9940369 6.7949 4.101366 -3.0686727 4.923395 8.985639 12.702587 19.34901 4.4199758 -14.548152 -0.14024255 5.917567 -27.767817 14.735843 19.176142 2.4906728 12.50738 16.961315 -11.145032 -7.4819536 7.1699533 11.630596 -0.9930101 8.548899 4.682451 22.271194 0.20444566 -10.887598 2.363924 -0.25767392 7.1889205 20.549677 -23.151522 -4.6685944 19.752363 -13.852655 2.4572482 7.8432164 0.76611 -14.419687 3.3158436 -9.135351 8.464684 9.111843 18.653597 24.413157 -1.5300745 -14.317981 6.1137366 -11.5991335 -11.837996 14.264261 -0.2235501 9.970358 15.497555 -8.182738 12.342698 10.792546 17.085636 -0.39936516 1.4497547 -3.797707 -1.6691451 25.830137 8.0124035 -16.423784 -20.075039 1.7436007 3.43739 -8.853165 -3.0582018 11.373526 6.84267 -4.9737134 2.9276593 6.7000833 12.553644 6.886726 21.937141 -4.1381 -1.8246633 -1.1787784 0.9329883 0.87931925 10.820195 5.575738 2.6864295 -12.927327 -3.008783 5.3838615 5.5866246 5.8884616 -8.915839 0.82409304 -0.120617375 1.9511583 3.6676757 -6.812248 -2.7531722 5.721628 -12.588165 -3.2192945 0.6523243 -9.527347 1.1160216 16.81544 -5.2438107 -5.398466 8.419643 -7.966033 5.7342606 -27.083427 -0.87386507 -8.578991 0.29864722 -7.0198493 10.1769905 2.6858623 6.222004 -8.24277 -8.999751 3.295088 0.50934124 18.63224 -0.4051625 -8.525586 0.7356561 -0.5445262 -3.2574081 6.383262 -6.547395 8.160723 4.757542 2.6055129 -2.678604 -3.525255 10.60929 6.7735066 2.0634177 0.7971779 2.1229515 1.2681848 -3.2392545 7.6650605 -12.807678 -10.014788 -7.047055 4.6442165 -8.860165 -0.19089806 -9.290559 13.203987 -1.0665565 0.92711896 -10.803667 11.338529 -5.7250643 -8.170358 -3.584929 5.0366817 2.1593618 5.6678867 18.253649 -5.8715696 -10.450778 10.709643 -6.1843653 -4.252429 -4.751994 -7.314507 -3.123492 13.685686 4.253723 4.953248 -2.0714035 8.522645 6.0512977 14.390502 5.144885 10.374155 -2.9686196 8.562183 -12.557608 2.8018076 3.3209543 7.7916327 9.81997	1-tetracosanoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 24:0 in which the acyl group is specified as tetracosanoyl and is located at position 1. It is a lysophosphatidylcholine 24:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a tetracosanoic acid.
68979914	4.54472 7.965709 -2.494085 -1.132191 -4.111468 -14.088715 -4.654473 -1.8949151 6.9258375 8.604924 5.9012704 -7.388882 -5.2383056 13.483673 4.3891797 0.35379517 11.979191 -4.6466846 -16.096483 10.901621 -8.585437 -12.563348 -12.055722 -2.0490997 -10.985079 2.918261 -0.45072147 15.565479 0.60158557 -6.2700505 0.8162701 2.8371756 1.1027896 8.66051 15.601055 0.63343966 -2.5705752 6.6364074 -1.7381372 0.9976853 -10.131718 4.5666122 9.596032 -1.2399106 -0.5346559 -3.1057374 2.8508928 -1.3519969 -4.0615263 11.95846 7.4471498 -5.0293365 7.230345 -0.74319077 7.952012 7.706114 -1.8510606 8.595228 -3.2768552 0.53743 6.8836007 -8.122625 -4.077447 9.271399 -6.320965 -0.94177234 3.5628831 6.635583 1.9544746 -5.7035675 -3.485164 3.589982 -7.2682767 0.20334464 5.477354 -9.167802 -8.79951 13.902379 4.430984 6.293751 -5.834712 -6.446165 -2.807968 8.997213 4.43205 -8.035471 6.3346853 -2.42298 14.24163 -6.806308 4.0783267 -3.0534577 -4.8090806 4.015226 -3.810768 3.2413635 1.1361473 1.3439454 -3.572814 -3.58154 2.8126903 -11.460229 -13.3340645 0.3305273 9.805326 5.1397443 -7.245799 -9.08136 -5.862372 8.637188 -11.321756 4.699296 6.967708 -0.988371 11.72215 -8.719347 -2.0487754 0.94451404 8.805984 9.311093 5.782681 3.9411674 -7.8756285 -5.8628955 9.9107685 -16.648922 15.006267 7.1618924 -9.478275 11.232787 2.9803483 3.4856374 -12.3804865 6.553663 16.175217 5.789853 8.2031 2.8866732 12.712116 12.295474 -8.229483 0.47825778 2.2729897 6.3769293 7.554149 -6.2155967 -8.773018 9.791795 -7.2892404 0.8631046 0.21354939 -1.3620361 -7.7638645 2.0543723 4.1236086 0.8864062 12.295765 5.7907686 11.201105 -5.411031 -12.220758 3.2290766 -9.885494 -3.022422 -8.499529 -4.2073364 18.812878 3.7235072 -8.211241 -3.4061415 2.4050646 6.2572136 4.509822 0.8713124 -2.977519 -2.3691132 3.0172298 10.732654 -3.1470785 4.4235535 -5.93099 6.7890744 -12.824163 -1.812541 5.5213943 -1.591672 -1.528713 -2.6903377 2.418283 1.5867206 10.728527 7.070889 7.506245 -3.1733356 1.343281 3.7234375 8.107425 -0.017994508 1.6668583 2.4986854 3.2509847 -0.8443802 7.3921266 11.213834 6.5583797 7.0721054 2.5667918 0.22657824 1.2663403 8.837185 -0.1057623 -1.2964685 -6.8412275 -6.0643167 2.4595854 5.0637608 -0.33562195 -5.1868215 -0.27381715 -0.17288136 4.562297 -7.5285873 -4.386253 3.6709187 0.7446543 -10.7627945 -4.640842 1.5111275 2.283706 4.86476 -0.6358491 0.57988155 6.546418 -1.0886161 0.7001979 4.546503 7.0550933 0.4864625 -4.7123847 -9.700561 -7.7775135 -3.810773 -5.9893904 2.997616 -3.545045 -1.8627698 1.9464625 2.6607673 -3.0151184 -6.1575427 3.937085 2.061862 -4.852114 4.557209 1.9056971 10.818209 5.547541 -8.7585 0.8657447 3.0768378 -9.779803 0.44572335 -3.5381215 0.8952197 -6.501093 -6.688206 4.0737014 -0.8875466 7.867511 -0.67089546 -1.7106187 -0.014776368 -3.06899 8.329227 12.452521 3.3104484 -2.7471328 -4.5185375 -0.37159052 -5.2753515 -8.535013 -6.3452168 2.3071685 1.4865912 3.1067445 -10.303327 -12.672332 -2.954674 12.385001 4.8303638 2.529739 -4.5152044 16.23886 0.32660237 -1.7992041 -13.760218 1.5762094 -5.7415595 3.834716 5.687943	4-androsten-17beta-ol-3-one glucosiduronate is a steroid glucosiduronic acid that is (8xi,9xi,14xi)-androst-4-en-3-one carrying a glucosiduronic acid residue at position 17beta. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, a 3-oxo steroid and an enone.
86758581	0.9390384 1.8433055 0.57844144 -1.8814946 -0.9448508 -2.9740067 -1.1110864 0.8870161 -1.6740078 1.0992535 1.7175685 -2.6580105 -0.44629374 -0.57868683 -0.9715998 -1.4716462 -0.46568114 -0.5581945 -2.760212 1.3019234 -3.1091623 -2.6984098 -0.14180298 -2.869033 -1.0135171 0.44140232 1.1967951 2.3334863 -0.96814454 -2.551592 -0.4598132 -3.1904616 -1.5853792 2.25433 2.0335512 1.3816925 -0.41414046 2.8366535 -0.38675833 2.8590343 -1.788524 -0.6027942 -0.05938225 -0.14201903 -2.3445516 0.3934262 -0.24711673 0.4552119 -0.19911392 2.422412 2.4125414 1.1074092 1.4965826 1.7737497 0.9475123 -0.23865551 1.7963393 -0.004515186 -1.1186942 -1.0842866 0.6191934 -2.8501508 1.4610344 2.5027404 0.34636497 0.06732911 1.8255725 -0.40838137 0.5511448 -0.09327659 0.46829498 1.345147 -2.382648 -0.13321666 -1.7214073 -0.015668891 -0.9226103 0.7530244 0.31115392 1.0350763 -1.723407 -1.4049131 -0.4973395 1.3059472 1.3670871 -1.8478389 0.34823155 1.4951408 1.9297266 0.20961957 -0.30918616 1.1663309 -0.77133876 0.35554385 -0.47442427 1.6605648 0.072624326 0.26692197 -0.31248716 -0.35041648 1.5033318 -0.51781017 -1.7456766 -1.8792299 -1.3128777 -0.12624249 -1.0815847 0.48248684 -0.5386347 1.5437391 -1.5432366 -1.1767205 -2.7859938 -0.30712557 0.9751416 -0.03633114 0.49650544 1.4704933 1.3008473 1.2558352 2.389842 -0.23116267 -1.7376091 -0.75576127 0.3122139 -1.6730622 2.2818878 3.0414484 -0.59737784 0.4985875 2.9800274 -0.6036476 -2.4879763 1.5881531 1.6844877 -0.6500998 0.19116873 -0.030251354 4.41454 -0.055200167 -1.5849171 -0.7113509 -1.4349217 1.951557 3.0270696 -3.346185 0.28365907 1.479365 -0.35549822 1.0048254 -0.2275325 0.092174426 -3.502261 0.07463005 0.024976343 -0.004732876 2.5482666 1.9706727 2.5787666 -0.5888097 -3.3326843 0.70486295 -0.65050924 -2.400392 1.2246733 -1.9005083 2.9223547 1.2236286 -1.919901 1.388218 0.062341034 2.7766507 0.82540965 0.6900284 -0.7519068 0.18642631 2.932286 2.658125 -0.90424967 -3.91024 1.283179 0.04732325 -2.3056471 0.7768822 1.5246214 -0.20007697 -2.1655183 1.2644725 1.5828593 2.3466969 1.8894303 3.626553 -0.36156163 0.473665 -0.7380004 0.49413782 1.7761626 1.0538148 0.16695192 -0.592963 -1.3287601 -0.5364904 1.1457057 2.2681162 0.13353792 -0.73395383 0.74672866 0.17661154 1.3189915 1.7497137 0.20583273 -0.40156284 0.5883353 -0.52533877 0.62586707 -0.27549142 -1.9207727 -1.9859594 0.7887837 -0.5305531 -0.38585022 1.0351312 -0.76711285 2.1362581 -4.3797584 -0.057608142 -0.54987717 1.4396265 -1.9405079 0.7912497 0.29633516 1.0827187 -0.8721153 -1.647789 2.3630915 -0.09257212 2.7223058 -0.7817541 -1.2407562 -0.55788076 0.77506554 0.56594956 0.91897875 -1.0939335 2.7413986 -0.24179462 -0.4877617 0.483918 -1.8133357 0.13096488 2.6294434 1.2372636 -0.89034235 0.901103 -0.71116996 -0.642 2.289789 -0.67786086 -0.466753 -0.48355147 1.5861707 -1.7197542 0.49467802 -1.1537191 0.8356919 1.4637399 0.32093188 -0.71481526 2.638672 -0.82514805 0.27580357 -0.5177277 1.0954893 1.250633 1.9183152 0.78267705 0.4203806 -1.0349001 0.097349584 -0.8247615 -1.8140697 0.5307859 0.022498965 0.3644549 2.7113798 0.23695245 0.8158426 -0.48596045 1.055155 -0.6488615 3.551515 0.8348851 2.2422235 -2.4212062 -0.6145173 -3.719677 -0.72428197 0.38406393 1.3393868 1.7464948	(R)-3-hydroxypentanoate is a (3R)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (R)-3-hydroxypentanoic acid. The major species at pH 7.3. It is a (3R)-3-hydroxy fatty acid anion and a short-chain fatty acid anion. It is a conjugate base of a (R)-3-hydroxypentanoic acid. It is an enantiomer of a (S)-3-hydroxypentanoate.
97785	0.56634295 3.3783717 -0.9946881 -1.5839933 -0.5210574 -3.168516 -5.9446616 0.27163082 -2.7913687 2.0293005 3.2323282 -2.241651 -1.339329 4.06669 1.2621205 -0.057955623 1.4200311 0.3391484 -3.9301908 3.1204195 -3.8532338 -1.0341022 -2.458961 -2.6609635 -2.1888318 -1.5034819 -2.0190525 5.235569 -0.21060683 -2.0701458 2.0376694 -1.6767768 1.1294395 1.9417808 3.0993705 0.67067623 1.1859909 2.0199063 -2.8738265 -1.0795163 -3.652422 1.6593844 2.955205 -0.35862723 -1.298936 -3.1082852 4.3457537 -2.37436 -1.0008444 2.6120636 4.2436795 -1.172485 1.6402485 0.0032460652 -2.0941627 0.07998265 -0.7198424 -0.22705999 -3.0762043 -0.07248019 0.23230082 -2.2246637 -0.06554125 4.128989 0.55029476 0.53973 0.19810356 0.5075299 0.3444994 -1.1866277 -1.8582981 2.505556 -1.3907051 0.46291983 -0.043068394 -1.2032083 -2.3783274 6.389647 2.228609 2.8732076 -0.936449 -1.4899964 0.6417384 1.0944828 -1.1700643 -3.340426 1.6720856 -2.764123 6.64533 -1.303695 -0.73526335 -4.0748377 -1.039345 0.49901435 -2.3651109 1.4735152 -1.8272551 -0.19822213 -3.3868823 -0.66702694 -0.03215866 -2.566629 -2.5378687 -2.3536515 3.6888256 1.5397859 -0.59323597 -2.424743 0.30366504 1.2441223 -1.376181 -2.6779788 -2.1126678 -0.6956309 5.598955 -3.4372263 0.42865455 1.1392645 1.3185602 2.8124514 0.16256468 0.84201556 -3.094609 -0.5079653 4.7652717 -5.6929607 3.5669496 3.7706068 -0.512751 -0.3291305 1.5937334 0.06968065 -5.3043447 2.5601063 2.5696893 1.3164077 -0.33370993 -2.7627072 0.19392732 1.72348 -0.5434895 0.44581527 0.82957715 2.3057144 4.887762 -2.8611822 -0.8835307 3.028122 -3.6609874 -0.12814412 3.2657297 -3.485216 -4.0851245 1.8125845 -0.26413527 -0.28989193 1.2825403 0.43396693 2.0975246 -4.0831575 -1.3682822 -1.5395837 -2.3510365 -2.5940664 0.7150063 -0.42467812 6.4835587 2.807708 -1.5546753 -2.2230585 -0.48072916 0.5166074 2.7038743 -0.9346299 0.41095173 -2.4771106 2.0522335 0.6087064 -4.488035 -1.3552138 2.2137809 0.6587765 -3.40587 0.2599706 2.424344 1.6737485 -1.6681231 0.44189316 -0.48858127 0.28649807 3.8186889 -0.97355074 -0.07438717 -0.9581903 -2.011297 -0.99622744 2.4620423 0.4341059 0.37013954 0.6187438 0.14962265 -2.2793248 1.1930604 3.9659495 2.1076965 0.34979653 1.6052351 -1.4431281 1.6014984 1.9069412 0.3382619 0.33342618 -1.1627498 -0.10212872 0.805158 1.3045378 0.0004342571 -0.06079962 -1.9415178 -1.8577669 2.0773258 -4.4914775 -2.845326 -2.289632 -3.5779023 0.13041553 1.7648817 -0.7215443 -0.6876919 -0.5449479 0.62155104 3.282586 2.2207627 0.6346814 0.4755715 0.1892529 -1.8912922 1.7364861 -1.2346251 -1.142569 -0.23705488 -3.186935 -2.7001283 0.733687 0.42124152 -1.1766231 1.6042646 -0.3496081 -4.4558363 -0.1450125 1.4587197 3.2311435 2.7744503 -0.34745836 -1.7962179 1.1725308 2.6424303 -3.4201517 -1.0050684 -2.325828 -2.3419201 -0.27737573 -2.6672564 1.455934 -2.719832 -2.073485 -2.3092158 0.64375246 1.2549205 3.2688918 0.61519116 -2.2706418 0.2550919 2.3472636 7.4337535 -1.6384546 2.3860068 1.6386565 -2.3374968 0.26507413 -4.811257 -3.4403894 -2.8960905 5.421542 2.4185932 -2.4074545 -0.43990108 -1.7170066 2.8084333 -0.1370861 1.6071048 0.2072691 5.2124114 -2.530551 1.1496416 -5.144628 -0.6532113 -0.68076444 -1.3303499 2.6013186	2-(1-phenylethyl)-1,3-dioxolane is a dioxolane that is 1,3-dioxolane substituted by a 1-phenylethyl group at position 2. It has a role as a metabolite. It is a dioxolane, a cyclic acetal and a member of benzenes. It derives from a hydride of a 1,3-dioxolane.
25164109	-3.075658 4.6092763 -5.1863713 -2.1368606 2.3233013 -5.185335 -6.332284 3.1529894 -7.5759687 6.035379 8.080701 -9.189473 0.812222 9.006694 8.633559 -2.5645547 1.6765116 -0.69564056 -12.367591 4.609886 -4.9693747 -2.6376188 1.501037 -5.326709 1.1208214 1.5074191 -3.4055057 4.9350123 1.2392398 -10.292667 2.1970665 0.3288401 -0.8547455 7.0386767 3.722771 2.8757086 -1.5023239 6.018861 1.9940907 -2.0396135 -2.2492878 3.1162796 1.1144292 -5.757863 0.62120396 0.5132406 8.110586 -6.5603347 0.8241588 3.745474 6.288808 -4.200611 5.494124 1.8991346 -0.047716625 -0.0425957 -3.1599004 -4.4000435 -6.1767035 -0.12945963 -3.7364848 1.2296917 0.23091559 4.232829 -5.111901 1.1295992 -0.30836752 -1.3727348 -3.1725883 0.93009895 -0.4835267 -0.34279555 -3.221033 1.7020535 -2.8438737 -0.119607806 -2.5888965 5.256983 8.851112 5.815936 2.1235857 -2.2106266 -0.24424568 0.06883962 1.3534153 0.85560715 2.1488416 -0.0046857893 4.7452064 -1.9296736 -1.5581553 -5.9087114 -3.0255566 -1.0661485 1.8859006 2.0950656 -0.92034215 -0.5487781 -1.2491488 -0.515981 -5.164014 -7.8296413 -2.3784237 0.49039084 1.8843868 2.1033022 0.30355996 -5.504906 0.34423292 0.8800717 -7.971604 -1.3416694 -6.514518 -5.3525696 8.05675 -2.0222082 2.965133 4.3182 -1.7375014 6.619674 4.9815993 -2.2605126 -3.5564413 -0.29645917 8.4011 -8.030132 7.1889524 8.146556 -0.33584255 2.27358 6.30256 -0.0408509 -11.001147 1.6698581 6.189679 4.261149 -0.5820256 -6.3430657 0.758012 2.685924 -5.2191434 -0.6864307 -1.2535594 1.6344391 6.8048167 -2.1575818 1.0979207 -0.21105008 -6.50246 1.3505354 8.19938 -6.1985197 -13.353854 3.3259037 -2.9802394 -4.1783147 1.6234092 -2.4691267 1.1728326 -8.565948 1.6063172 -1.59169 -7.397493 -0.048871987 6.2335286 -3.550168 9.088768 7.391555 -0.94182116 0.36131322 2.046847 -1.4263835 6.3725057 3.2278683 5.904182 -4.2200065 4.011803 0.34694314 -7.2406096 1.7594076 6.440652 -0.63041186 -5.3962955 -2.054737 4.573187 -2.0742333 -8.670026 5.9736094 -3.9081128 -0.7095721 9.493386 -2.1671844 -0.7913439 0.5051369 -2.52379 -4.878864 2.4669425 -1.4928827 -2.0442648 0.90099895 6.8527575 -8.743666 1.0529693 -0.7168405 1.2039589 1.972531 1.1311691 -1.4903804 5.4717093 3.4021432 -3.101632 9.900136 5.693613 4.013637 7.6264944 4.1718287 0.23252444 7.3733225 -2.8958027 -2.5412834 1.1428472 -12.388306 -7.2063375 -3.9468606 -5.2716403 -0.025082674 6.9216475 -3.7214253 2.493807 -3.8879826 3.6142 10.116322 0.68530107 -2.8698323 -1.9002787 3.1995645 -4.760842 -0.009514973 2.7618513 -1.5869827 0.8940752 -4.883839 -2.6863177 0.27518559 -5.194112 -0.60040224 4.1145554 1.6538166 -5.699927 2.742464 3.0954912 3.5935493 6.6186123 3.174203 -3.1136544 0.7482951 3.2513626 -3.1301665 1.2764691 -7.8431854 0.7404457 -0.41559708 -5.2809863 5.5226984 -6.562586 3.0678449 -2.0139148 0.33999458 1.8298322 9.2468 0.5847775 -2.520517 1.6024909 8.788007 11.179663 -7.414754 2.8726666 6.1758313 2.8552513 -4.053541 -7.714074 -7.375676 -1.6512502 9.290243 1.2496622 -1.5184808 7.576958 -3.6600022 3.1581686 0.16106515 0.3175177 0.08118498 5.758109 -3.7496874 1.1934118 -6.4164343 1.5768064 3.678946 2.8332553 0.6843632	Acridine orange is fluorescent dye useful for cell cycle determination. It is cell-permeable, and interacts with DNA and RNA by intercalation or electrostatic attractions respectively. It has a role as a fluorochrome and a histological dye. It is a hydrochloride and a member of aminoacridines. It contains an acridine orange cation.
6857589	2.0938532 2.4599667 1.3571472 -3.3752708 -0.9183402 -2.1345859 -2.1470625 2.0552514 -3.3100474 3.101468 3.8591046 -2.8490238 1.7570348 -0.64925605 -0.7133205 -3.0516872 1.2925239 2.1870787 -4.2298265 0.12084503 -2.1341193 -1.934182 -0.37604916 -5.307745 -1.4817364 2.8383408 1.1282829 4.9830837 -2.3625247 -4.0104527 -1.0116156 -3.540462 -0.5885277 3.3136349 4.5664215 2.77541 -0.7044242 5.305736 -0.4590873 4.2390256 -0.4066776 -3.9472528 0.19674955 -1.0945821 -4.4110794 1.8226788 -0.36624604 0.7880641 -1.0657164 1.7173113 3.783024 1.700055 3.7268631 3.6316333 1.4619709 -2.4836996 0.6880018 -1.1363853 -0.17557281 -1.722927 0.34163192 -4.164166 -0.2468184 5.3093386 1.9153057 0.58935356 0.79288703 -1.1605365 2.7823093 -2.699514 1.5439398 -0.044642344 -3.174098 0.4519574 -1.7475635 0.47547334 -1.2185063 2.567826 1.3031036 0.49798968 -2.1455493 -1.1899517 0.22374204 3.620233 0.6351152 -0.24858034 -0.2802087 1.5274563 3.9798276 -2.860306 0.5953218 2.9854026 2.8031073 -0.5774873 -0.9774225 0.05361329 0.69283557 0.28733206 1.8466064 1.5470729 1.9658374 0.6957502 -2.6462936 -0.940884 -4.241731 2.5348103 0.19674419 -0.7434554 1.972523 3.409261 -2.4181526 1.2276186 -5.086782 -1.4580195 -0.27424294 0.52579325 -0.93907404 1.890583 2.9025435 4.082082 6.2373023 0.092124306 0.05054293 -0.37210083 2.1072764 -7.3648987 3.4379644 5.4961452 -0.6950101 3.7305825 5.185396 -3.4645815 -2.451498 1.3748689 3.2822683 -1.0238522 1.7238834 0.3166324 6.8817368 1.4037287 -2.0989258 0.5027359 0.2809526 2.9106307 4.3125734 -7.211333 -1.5885285 4.138686 -3.549885 0.41125613 -0.55429566 -0.27473077 -5.1552696 0.76980305 -0.98929405 0.59436417 2.0171015 3.857515 6.523698 -1.106235 -6.4779773 2.4575093 -1.4689316 -3.471164 3.607955 -1.3187076 1.5843629 4.427396 -2.9671204 3.3768363 1.47893 3.7149277 -0.18663982 1.6679993 -0.5970928 0.16771221 5.4159484 2.2900956 -3.1582944 -4.501956 1.5221535 1.0315429 -2.114321 0.9367969 3.3557153 1.2474068 -2.0944192 0.45969567 1.7017132 3.849743 1.3487492 6.425969 -0.57231367 -0.5118849 -0.59179544 1.5474771 2.2771723 2.6831665 2.1165686 0.44989407 -2.436826 0.24186191 1.6446398 1.9548174 0.15053472 -2.5019393 0.68930364 -0.317374 1.249114 0.5694549 -2.4910285 0.58240104 2.2029383 -4.403725 2.155784 -2.1438975 -2.1278589 -2.997158 3.3174706 -1.1421723 -1.3888375 3.747562 -3.1253002 2.917591 -8.008677 1.2794716 -1.896571 -0.033892453 -2.9285362 1.699179 1.015101 0.7097467 -1.6786239 -2.4993834 1.4876903 0.3361285 5.253497 -1.6225315 -2.1391006 -1.2059798 -0.22559404 -0.45055127 0.75312304 -1.0240299 1.0895674 0.9129081 0.44388106 0.5884979 -2.2939727 4.104603 4.1228113 -0.037433594 -0.9548892 1.2346851 1.2725389 -1.6981494 4.5955033 -2.2605758 -2.9345508 -3.017022 2.189722 -2.818305 -1.3101022 -1.6991162 1.5446839 1.548686 1.1534162 -2.2134132 4.0403514 -1.5541209 -2.3112166 -1.1615716 2.220511 2.370577 -0.103547424 4.604169 0.05824122 -0.22181259 2.0362968 -2.2611022 -3.4086876 1.5554448 -1.6032026 -1.0792252 4.040346 2.4326053 0.97623247 -2.146122 3.1936607 2.9368906 4.8653336 1.6414249 2.8015652 -0.95984644 1.4025543 -2.315967 1.4775239 0.8201448 1.7864552 1.8455088	Cis-obtusilate is a medium-chain fatty acid anion and the conjugate base of obtusilic acid, arising from deprotonation of the carboxylic acid group. It is a straight-chain fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a cis-4-decenoic acid.
439404	0.374035 6.554131 1.521242 0.93162614 0.9434308 -11.618281 2.109424 1.5816574 6.4653826 2.7840414 0.83135915 -3.8927057 -4.123914 4.880079 1.9915787 -0.877584 2.953341 -2.9202724 -13.418498 6.7862115 -3.854919 -8.414718 -6.9888434 -2.4058647 -6.2464976 1.8730276 0.5366066 3.327301 0.34396526 -3.0727851 0.10324292 0.5688666 2.4459028 4.674295 9.255879 0.649202 -1.152284 5.1011333 0.75217986 -0.8207494 -6.5293274 2.6817868 -1.7671492 -0.65136313 -3.8015516 1.108996 1.2458279 1.8376845 -0.95240754 7.881184 4.878669 -1.3213869 4.730124 1.3076736 8.279274 -0.47981822 -2.2782836 3.424578 -3.1109304 -2.3163033 2.9138618 -4.450902 2.1580768 5.12221 -2.7432966 0.373842 1.3301102 2.093914 0.4027886 -3.1401763 0.8143544 3.2182257 -5.776185 3.1925259 1.5478832 -1.7372448 -7.9781733 5.864573 -0.64248884 0.9801642 -2.6239138 -4.2564955 -2.5346944 0.5724884 0.23410645 -0.539918 6.495501 1.3979105 4.1730914 -2.0619082 -1.1548004 -1.0201777 0.9458264 0.6852564 -1.2179008 -1.3269506 6.85055 0.50462836 1.4872571 -1.7433488 5.284239 1.3634526 -7.752325 -0.78969204 3.7232804 0.56206506 0.91237044 1.4721591 2.4965122 2.8449442 -4.4732957 1.5926387 1.735568 -0.9076597 7.254557 -4.266277 -2.082971 0.9651449 5.299434 3.6197436 5.3962116 1.0791019 -9.1791935 -1.3530624 2.4267895 -8.460651 8.129828 5.108768 -5.62046 5.2066817 0.795137 2.977639 -6.1168647 7.391432 12.35574 1.3730589 5.3919764 -1.2045414 8.147568 6.7643156 -2.264238 0.4834075 1.5326232 2.3973496 11.42322 -3.8948524 -4.0631037 8.847694 -7.013585 2.0030313 6.487517 1.6554879 -7.273048 0.9589234 -0.71927893 4.2554717 9.881483 5.853266 9.610014 -3.173616 -7.94151 1.2292722 -6.1667566 -0.4288532 2.4941418 -2.506143 14.862263 2.907821 -5.389377 -0.9700133 4.7580194 6.399101 5.2299423 -1.6831033 -1.6875368 0.59913343 7.5768857 5.0759726 0.7684159 1.1426759 -5.199592 0.4925983 -5.193949 -0.65340275 2.1553998 -1.4008865 3.3716831 -4.8211446 0.912837 -1.738974 3.823916 3.9067507 2.2442462 1.6445416 0.09986094 5.027246 1.8373882 0.27028048 -1.5239267 -0.009713784 -1.6279811 -1.5650973 4.3784676 5.7699037 3.5345824 0.9249504 -1.0866299 0.34783998 1.5532987 5.5176563 2.2849772 -0.29217717 -4.0319705 -0.95058167 -2.495 3.6843238 -1.478083 2.1013389 4.8830113 -3.2120454 -2.7842212 -2.3231807 -0.2704558 5.31058 -1.766916 -6.2341723 -4.90764 0.8543897 2.0090437 0.30707702 0.8496034 2.1327794 0.600335 2.4935548 -2.6463144 -0.43755135 6.2584963 -1.1675632 -5.496307 -3.1676428 -2.2006805 -1.0527619 -1.4308224 -0.3240217 5.617332 0.6106516 -0.61613834 -3.7737308 0.028980136 -1.5876343 1.8690119 1.7039354 -2.9351208 2.813404 3.179783 5.145931 -0.8183949 -8.303907 -3.6634698 2.3151236 -3.94697 -2.4574738 1.0418516 0.24421903 1.7757206 -2.1694787 4.566552 0.49943787 3.0848963 -1.0890447 0.48211554 1.853771 1.6229519 -2.7964542 7.8716364 8.349963 -0.84796417 -6.026287 2.6453378 2.8295999 2.4948137 -3.249238 -1.192183 -0.5776258 4.1025853 -5.8517036 -1.4684172 -2.9750733 5.1730204 1.0775435 1.5721195 -4.425498 7.6211944 -1.1322099 1.5462381 -6.045852 -2.1690738 -0.42953452 4.3667855 3.2198749	D-galactopyranose 6-phosphate is the pyranose form of D-galactose 6-phosphate. It has a role as a metabolite. It is a D-galactose 6-phosphate and a D-hexopyranose 6-phosphate. It is a conjugate acid of a D-galactopyranose 6-phosphate(2-).
94830	-1.2368664 3.325177 -2.337823 -1.7331002 0.25991 -3.07021 -4.7152495 1.0593964 -0.33947283 -0.2349742 3.4526834 -3.8027408 -0.5390451 2.934831 1.424572 0.4534198 1.703109 0.1937924 -6.037929 3.1511962 -2.981459 -2.6490142 0.64122146 -3.3745887 -0.3410545 0.35002428 -1.339814 3.2153075 -0.30822486 -2.705537 -0.9244318 -1.2535766 3.6757843 4.8470674 0.29002026 4.116272 1.4546095 1.3241822 1.7389243 -0.4744584 -2.2958312 0.14014687 -0.22454913 -3.4535472 -0.84765285 -1.0799382 3.7946498 -3.3881688 -0.782591 2.5197735 2.7294443 0.12942715 3.1713898 2.6547837 1.9637116 1.9962518 -3.4017162 -1.7535969 -2.7163236 -0.46024907 0.26480174 -0.8487595 0.7539775 2.3221645 -1.7695117 0.24648891 1.329268 2.1679573 -1.060509 2.228848 1.9968699 2.1707003 -1.5543579 -1.475419 -1.9345224 -0.640227 -1.461551 2.4733472 4.534604 3.804582 1.1280198 -2.9138956 0.6494562 -0.23096065 -0.29263443 -0.87585723 -1.3351709 1.4649506 3.5809965 -0.63683265 -0.9620664 -2.6639352 0.16242032 1.6209078 0.2910053 1.3679912 -0.5473335 -0.024009235 -3.5086358 0.2536761 0.8447091 -2.1540217 -3.7529933 -1.1775703 1.162301 -0.3444656 -0.4730444 -0.38542148 -0.13223413 2.0675128 -0.75810397 -2.511773 -1.8115965 -2.5309563 2.2016957 -1.6668723 2.2124336 2.176636 -0.0645449 2.8967397 1.9311268 -3.1540642 -2.7341375 -1.6904857 3.0107856 -0.7726476 4.123012 1.632029 -0.8272406 0.88364905 1.7433882 0.04472804 -5.7154374 2.6297374 4.7474856 2.5422788 -0.3346988 -1.3820164 3.5595078 2.9105568 -0.79150045 -1.0878558 -1.0473368 0.57670605 3.0416124 -5.0613766 -2.6842666 2.3556237 -3.7975357 0.4126247 3.0174809 -1.4595443 -4.527068 0.07859006 0.86429554 0.18795142 4.6157556 -0.45047206 -0.8660433 -2.9620254 -0.28460625 -1.391933 -2.7842796 -1.0055875 2.0799413 -3.836769 6.394762 1.9636244 -2.2891831 -0.7587731 -0.68134296 -1.5057608 4.164564 -1.9122871 1.6792375 -1.875294 2.2741532 -0.7101597 -1.1608256 0.38714463 2.3975365 -0.17351758 -2.5480697 -1.3764036 2.837598 0.56257224 -3.9416444 2.3113918 -0.25201866 -0.61771894 5.329727 -0.29709995 -0.28527194 -0.24061385 -2.9782634 -1.4607406 1.5397868 -2.3089914 -0.62776434 -2.1497803 0.7266973 -3.9007154 1.0765523 1.8853663 -0.7842937 1.2202191 0.23393498 -1.2062287 3.0623097 0.9832765 -2.505319 4.8953667 2.7925003 1.0293841 4.1483197 0.6476984 -1.672553 0.3170469 -0.74445754 -0.26486486 2.0965176 -4.8153977 -4.2525525 -0.15108253 -2.3467045 0.06134776 2.4486687 -4.151029 1.9847591 -2.4336584 1.7062206 4.5707593 1.0768933 -1.7395178 -0.5673316 1.2802963 0.756591 0.60106534 -0.38383037 1.9161253 0.3417222 -3.5801792 -1.5133655 2.3341556 -2.1120832 -2.2317572 3.8160522 1.2679517 -2.7891948 -0.6540762 1.9618086 2.563096 2.3652236 -0.740231 -2.9741037 -0.8979974 2.72496 -0.6813545 1.8283049 -3.6568923 -0.3641296 -1.0400848 -2.3153121 2.604706 -4.1025577 -0.82844377 -0.58247465 0.5066063 0.5804858 1.5332867 0.80117875 -1.0984539 1.6198846 5.059091 5.885823 -3.8152006 1.3078711 2.4912 -1.8381884 -0.112342834 -4.037242 -2.5372756 -0.09920848 2.701272 0.87287295 -0.39670622 1.9953595 -1.0324882 0.6331963 -2.152691 1.173998 0.9332806 1.3545835 -2.9084425 1.9804151 -0.9507334 1.3275721 1.8562831 0.28459737 1.6894088	2,6-dichloroisonicotinic acid is a member of the class of pyridines that is isonicotinic acid which is substituted by chlorine at positions 2 and 6. It has a role as an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor. It is an organochlorine compound, a monocarboxylic acid and a member of pyridines.
25320648	2.8277252 7.963433 -0.66711354 -3.863637 -1.5544854 -6.925679 -6.1380186 3.124395 -5.566762 7.480868 6.238975 -5.6975904 1.4300555 4.135713 2.0735133 -3.329356 3.6111515 3.0410376 -11.3750515 3.2445438 -5.3853173 -7.3860006 -2.5022562 -7.790196 -3.7034771 6.281524 2.7539046 10.423897 -2.651323 -7.360549 -1.584326 -6.270014 -1.6124462 6.6619453 10.58979 5.2168236 -1.3264724 8.355853 -2.729342 4.2284765 -0.5649268 -4.9087033 3.0919776 -1.8739511 -7.437151 0.41243404 -0.368153 1.181668 -1.6583667 5.0743566 8.2171 2.3042586 7.8914967 4.428319 2.7989936 -3.2159963 0.37120956 -1.526792 -0.20391795 -3.656863 1.9143999 -7.6769814 -0.98287064 8.216893 2.0374293 -0.56054246 2.2199795 1.1816205 3.422449 -6.620162 2.7426367 1.9450215 -6.1369624 0.83830297 -1.3451881 0.19266768 -3.4453237 6.688961 2.0266883 2.3011293 -4.0027547 -2.1818056 3.0052037 6.354369 2.073801 -2.7141635 0.7213635 0.24119551 8.068529 -5.9663906 2.031815 3.5375056 5.5576234 -1.7355487 -1.9390906 1.6700768 -1.2471982 0.37569466 -0.1464108 0.21174915 2.6992955 -0.6987788 -6.084609 -2.716285 -1.9338629 3.8607678 -0.9236459 -0.5667827 1.7858444 6.21832 -6.401363 -1.1332659 -8.735464 -2.542908 1.799822 -0.081912115 -2.4380727 3.7511833 5.4974875 6.837495 10.300497 0.5301566 -2.3012834 -0.5737396 6.751504 -13.964386 8.663957 9.608091 -4.487679 6.579559 10.279267 -3.1464002 -4.830906 1.964931 7.6569567 -1.3331277 3.2541754 1.455916 9.640673 3.234889 -1.3546311 -0.18335432 0.93176055 6.8226204 8.696989 -9.589567 -2.372984 6.0048113 -6.0059776 -0.08091467 1.1621522 -2.8206537 -10.979145 1.9710732 -2.913275 -0.02647341 4.0028644 6.6657186 9.996127 -3.324145 -9.758116 4.9621716 -2.0991886 -6.190746 6.257429 -1.6980752 5.0225406 7.1101165 -6.118566 3.893732 0.010516852 8.286282 0.24411973 1.6658645 -0.2786616 -0.59347856 8.652815 3.8232331 -4.500608 -4.92438 2.4217749 2.5556526 -7.1539426 -0.1106381 5.9911137 0.9022485 -5.6330605 0.22128974 4.229437 6.4936996 3.8498278 9.518346 -0.27425513 -0.9659338 -0.22146258 3.9019637 6.0245094 4.439062 3.6687598 1.7961179 -1.8950257 -2.6397889 2.1986566 2.721079 2.4990547 -2.9409313 1.3049505 -4.5176277 2.8521197 -0.7175189 -1.5480574 2.6408377 4.982024 -8.005632 2.9647663 -2.0738888 -2.953775 -4.0694885 3.6362176 -4.822023 -1.310797 2.4988708 -4.2524395 4.453101 -12.700616 0.3474205 -5.0315065 0.16654724 -4.197434 3.3431115 3.257944 2.3698196 0.10716233 -4.569647 1.5571334 -1.6505013 9.032574 -3.1778607 -5.2013206 -5.881579 -2.3021684 -2.267641 -0.2259045 -3.1075218 2.3085065 1.4033208 -1.2940907 -0.64704674 -5.181805 3.8128886 7.7788553 1.9526148 -2.3043232 4.036816 3.3959558 -2.6659758 9.5991535 -3.5023613 -6.57632 -3.8475664 2.5385835 -4.1588335 -3.7710707 -3.200933 0.48328936 1.9914212 5.0033164 -4.762066 5.976635 -1.7410408 -3.1250832 -1.3336873 0.07955623 2.2254581 2.1233952 7.527052 0.79591703 -0.08700159 4.835218 -4.732699 -6.863329 2.1097374 -1.6819874 1.9662449 7.2582855 2.8429754 -1.5661646 -1.4333525 6.504414 5.4762244 3.533038 1.5813473 6.930167 -1.8878669 1.1481936 -4.7392616 4.617109 -0.13534784 1.7917688 3.5601163	Prostaglandin J2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin J2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin J2.
5117249	-0.55836844 1.9743347 -1.051103 -2.760078 -0.93270093 -4.1439857 -0.63421905 0.8414576 -1.0110717 0.4860924 1.5958843 -4.1526465 0.29834813 0.15721288 -1.327085 -1.8948697 0.54987335 -0.56682086 -4.7005115 3.0515168 -1.6707065 -2.4945543 -0.8340709 -3.0127816 -1.3765224 0.15226305 0.4157521 2.0393136 -1.6216435 -3.2728183 -0.09240931 -1.2279888 0.8545922 3.7020829 1.7524908 2.0065024 -1.6323478 3.1551926 1.2636403 3.0742724 -0.97043514 1.0937846 -0.710775 -1.1831746 -3.540971 -0.56411123 -0.94100034 0.61692035 -0.7619015 2.516884 2.1167963 0.12195131 0.38730952 2.250483 1.4479808 0.18260136 0.85418534 -1.1768023 -0.46007556 -1.6911728 -1.2629616 -2.9760587 2.09046 4.369936 -2.3230052 1.351459 1.55014 1.2717693 1.061784 1.1998712 0.7242087 2.4430938 -2.8579745 0.4768148 -1.747241 -1.0553149 -2.646991 2.020883 0.24277806 3.4879239 -3.2078955 -2.286327 -0.7653894 2.3686814 2.0948129 -1.8186704 -0.71325606 1.4973723 2.8391807 -0.4257089 -1.2520622 1.306643 0.32403916 2.3381617 -0.06513141 1.0295177 0.8435194 -0.7774985 -0.33161527 -0.22052751 1.4026521 -0.036301255 -1.8684564 -2.3276696 -1.2854254 0.20974869 -0.6451875 -1.7320099 -0.67764443 2.030024 -1.1668459 -1.0904732 -3.5727115 0.15721829 0.33553484 -0.47574037 1.5646287 1.5488341 0.96504325 1.624501 1.3595692 0.54496175 -2.6683676 -0.703802 0.6240575 -2.858866 3.7537067 2.6278603 -0.4993566 0.29392928 3.7118034 0.053976357 -2.49781 2.449739 2.5496962 -0.08362322 -0.6027003 1.2646058 6.0008802 0.5038954 -1.2799587 0.115878806 -0.47756836 1.8414431 4.516687 -5.054122 -2.1791432 2.768087 -2.16641 1.4536768 1.1180658 -0.18855833 -3.9172447 1.867517 -0.1891532 1.4650549 3.331804 2.981923 3.8047972 -1.403209 -4.8507466 0.39616668 -0.81687915 -2.3112793 0.81032515 -3.164215 5.7252436 2.9912896 -2.848599 0.98911244 0.7984077 2.4761543 0.92589045 1.2022105 -0.082958624 -1.0034162 5.749973 3.2468753 -3.0320265 -4.427505 2.543264 -1.1233293 -2.8721786 0.7217589 3.1938493 1.474124 -2.9711244 0.49634025 1.8713645 2.302917 2.8939753 3.1746407 1.1948287 -2.6063766 -1.2295234 0.40588635 2.4989176 1.2821417 1.1890886 -0.80375004 -3.1972349 -0.14581431 1.2418602 2.5614245 0.039336648 -0.9204958 1.7804265 1.3912823 2.327485 2.2939732 0.32076982 0.50353014 -0.26363254 -1.8271108 1.6402895 0.54364043 -2.9003189 -0.23794165 3.264142 0.3693081 -0.51064885 1.7827995 -2.1955807 2.6417034 -5.645993 0.40569198 -1.4605308 2.0577912 -2.9305377 1.7311887 1.2865989 2.4445996 -3.110312 -2.5801632 0.95624685 1.5622588 2.334263 -0.35413423 -1.4285184 -0.94589835 0.5690466 0.56940854 -0.24850415 -0.282829 0.058186013 -2.522313 -0.46684712 -0.84844327 -2.2855241 -0.00044964254 2.465096 0.42731807 -1.129427 0.37913665 -0.20452523 0.8032205 2.328008 -2.4537077 0.14843208 -0.28090376 -0.1034089 -3.1164298 -0.4354253 -0.026243001 1.6816285 0.64221454 1.2781584 0.1477697 1.8985194 -1.6968274 -1.8895099 -0.35511827 2.8534417 2.084236 2.4048696 0.22089718 -0.5365348 -0.5265749 -0.2822508 -1.2255822 -4.223516 -0.0991354 -0.44951487 0.5555638 2.9715927 -0.89565176 1.3280399 -0.16469786 2.3084352 -0.9550696 4.80907 -0.6836568 3.2173414 -1.9931558 -0.7428754 -4.2492104 0.57545847 0.06631099 2.2343683 3.147057	Methyl glutamate is an alpha-amino acid ester obtained by formal condensation of the alpha-carboxy group of glutamic acid with methanol. It is an alpha-amino acid ester and a glutamic acid derivative.
56955916	-6.3655477 6.8840914 -10.904525 3.412318 -5.449231 -5.246802 -1.1596863 0.19687337 -0.5310344 2.5649295 -2.2661414 -14.377422 -2.4501512 7.5398827 -5.7113266 -1.4864367 1.347153 4.323529 -17.170607 0.889415 -11.293817 -9.689328 -4.129149 -9.237423 -7.9227552 6.9593616 -1.0223546 11.875391 -5.9620805 -8.233921 1.3438413 -7.0976954 1.6254061 11.753965 14.223359 4.93345 -9.200738 1.7274693 -9.391969 2.9584656 2.7315495 -1.3613696 -5.169651 -5.7005277 -12.133464 -8.924699 1.0192305 7.9326873 5.7552757 9.493403 6.749161 -1.1500617 7.7755995 7.148185 2.3612394 -2.6028566 1.928646 -1.8231608 -3.0775797 -2.3469813 -2.0583932 -4.3011007 2.5511498 14.232383 -2.8984842 -1.1476325 11.180624 14.032073 2.4798899 -4.4353237 -2.9245996 6.6157575 -13.358049 -5.5655584 4.7319965 -8.209738 -10.511839 15.360357 9.189722 11.417971 -2.3830566 -4.720097 3.0608637 15.251394 2.8462324 -2.5874877 7.476889 -1.5127269 19.100908 -12.3472395 -1.7726512 0.6174617 2.023447 1.193763 -8.753572 10.914979 1.5829233 4.27794 1.6733174 1.2707193 0.2630038 -6.0940814 -13.532756 0.2631391 10.608187 2.7390323 1.1185932 -2.9814036 -2.4321666 16.000595 -9.03293 -5.8267207 -13.22662 -4.685904 10.601414 -3.3524582 4.0337863 1.46536 9.777445 13.234365 7.5381 1.370992 -14.498497 -3.705087 11.191801 -19.604183 23.148245 8.429852 0.57163596 15.511268 17.101364 -10.784942 -13.036439 9.806884 20.469719 0.70963264 10.084663 5.5202346 14.6005535 12.179036 -6.460047 -6.3619127 -4.3901434 12.246899 14.844284 -6.9377847 -6.017085 12.524713 -11.638294 -3.8915937 0.5522707 -1.5684611 -27.347101 4.7430563 -1.670999 -7.5554338 16.95235 6.2756724 11.770627 -12.38755 -8.848108 6.226992 -18.161465 -6.8879037 6.46426 -4.009546 16.03024 13.914951 -8.747953 -6.3984013 -2.1773396 15.082077 5.2088213 -2.2502086 -5.7127395 -9.222279 7.583673 16.492893 -7.700287 -3.1966329 -2.1458642 1.2091482 -7.2646785 -6.091306 10.448264 -7.12935 -1.3402716 9.938814 11.846615 3.3872426 7.4316435 15.076398 3.7374377 -2.7933447 -2.0846553 2.6423593 3.9968064 4.617637 1.893198 2.8783987 -3.015942 -9.244605 7.3968797 14.940783 1.1301434 2.1848023 2.3125753 -7.9644494 0.14739387 0.57127553 5.8637958 -0.13337052 5.8274126 -5.7471595 6.136855 4.757503 1.644748 -0.8533666 -3.4549253 -3.0118363 3.054708 -12.968652 -6.2554436 0.55330133 -20.069826 -7.05965 -2.806335 -5.116476 -6.2184997 0.92751753 0.82685184 5.00338 1.3807471 -3.5024083 1.7892013 -3.157385 11.309962 -0.64812666 1.6693797 -3.7625213 -2.3371496 -8.557272 -2.1679723 1.0329169 2.0794175 -3.374436 4.6924825 -1.8567681 -1.2284507 -0.4170362 17.054846 4.2847176 -7.078839 8.766694 -4.650983 4.611209 10.642621 -11.182608 -4.655037 -1.7913796 -4.4760485 -7.6202793 -14.419056 0.4835601 -5.7581377 2.315513 2.1788814 -1.9968654 10.411674 3.1504722 0.38362134 -10.786516 -3.7491112 5.7029047 6.0612574 -1.2494979 3.508679 0.5021461 1.0307107 -10.886083 -19.740686 -4.304629 -6.794203 8.141179 13.7958765 -6.7296696 -7.8649726 1.5702227 17.096811 3.8874598 2.6168673 -6.1675525 17.62836 -6.1523995 -0.39818782 -13.236955 5.930304 -5.4433956 -3.1345687 6.9362054	Emericellamide E is an emericellamide derived from N-[(2R,3R)-3-hydroxy-2-methyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
91846210	-4.180618 7.9784927 4.1529393 -0.7324114 0.3207701 -23.756178 2.4821434 -2.0682507 14.673305 5.3237987 -0.09800899 -5.7627244 -11.6807 9.96128 6.870401 -2.5398476 7.225685 -10.844866 -29.54789 14.301499 -7.1883326 -18.56984 -12.9468775 -5.440572 -11.34191 2.3659694 2.3022356 8.622986 2.0317512 -7.46547 3.7549164 -2.2910292 3.1864853 11.274419 20.97252 -0.10482761 -6.8470254 12.589174 2.2700524 -0.31789353 -12.722562 6.0442796 -2.8907921 0.35271668 -2.852983 -1.9258666 -1.1447684 7.448038 -0.35520962 25.599722 8.692523 -4.5983114 12.697472 1.3368475 18.823746 0.89206356 -5.353446 12.051692 -5.481681 -2.7466161 5.4218335 -8.893345 0.9958589 7.953721 -7.527179 -0.7209487 5.7663245 5.794006 -0.37434196 -8.978677 0.1489252 5.085276 -13.431016 5.66081 0.25520155 -8.439155 -21.511679 13.790606 -0.54688376 4.107414 -12.685313 -8.354716 -6.511368 3.8612669 6.943018 -3.4371922 10.093435 1.9392781 10.473322 -3.9889371 -2.5048213 0.35582617 -0.15081492 4.684101 -2.3798103 -5.165846 10.201996 3.832575 1.5509609 -5.223595 11.946924 -2.1968257 -16.374548 -0.61145157 11.648914 5.615087 -1.5429208 -0.13719445 1.2472776 6.5586624 -9.414081 7.4050126 3.721454 -2.3006957 17.665854 -11.73824 -4.3148727 6.7776957 12.522343 8.846965 10.956096 4.4817724 -12.79954 -4.4621277 8.571543 -24.431913 20.55171 8.923387 -15.760424 10.211498 0.10630937 5.244046 -15.957863 21.204298 25.262836 5.6009393 6.0472817 -3.6553805 18.987204 17.329035 -10.170802 -0.4702077 3.2956953 4.54027 25.900444 -9.144986 -9.355031 19.559784 -15.798102 2.2383132 10.059522 5.2237325 -11.964197 5.5590754 -0.23166415 6.55838 22.242485 11.675648 24.094988 -6.0373197 -22.81533 1.6353191 -10.446089 -0.38797647 7.362739 -3.2947776 33.719833 10.463801 -14.842938 -0.26473004 10.881793 14.74895 9.376579 -1.4440167 -4.137442 0.06048073 15.268836 16.049976 -3.9097872 -2.733148 -13.09866 3.0214953 -11.80438 -0.042361654 1.1375626 -5.29394 2.4242291 -8.697325 4.6492577 -0.86049235 7.5297985 6.1088996 3.6444285 7.9098687 2.1897695 7.9152164 2.4393594 0.39742908 3.169534 3.0955515 1.3884764 -1.5728124 6.7261167 17.025362 6.4711843 -0.6872635 -2.5428407 1.5412605 -0.1251036 9.746531 1.9854594 -3.73231 -9.257415 -5.250016 -6.8672805 10.225809 -2.1167152 1.0102221 5.4065385 -7.2143574 -2.3446813 -1.6382374 -0.60309285 11.713861 -5.206324 -11.7438755 -11.370983 3.943389 5.6319003 5.754736 0.5725312 3.6111217 3.0419588 1.4047137 -2.9680269 1.8746313 12.314949 -1.3936373 -17.151712 -7.7279015 -4.2315545 -0.8134011 -0.8654131 -2.925106 9.854276 2.9231 2.5727477 -8.452248 -3.129138 -3.9768717 3.9458442 3.7602482 -7.5410585 7.4048133 7.763569 10.243444 -0.04497245 -17.418804 -7.278837 5.5651436 -9.63753 -7.014982 1.7995241 -1.6202468 2.4618032 -4.5228653 7.5140963 6.870819 11.998918 -2.280975 1.569122 -0.81722724 1.6731801 1.0022081 18.286455 15.302062 -1.9244084 -7.8616686 8.906402 8.201209 -0.9173892 -3.3631086 2.201415 2.0076218 11.707872 -10.942535 -6.741634 -4.9131155 14.497059 3.7044284 5.694501 -7.6944146 21.453873 -2.9573057 4.4931297 -18.581585 -3.823839 -4.821379 9.197252 5.1327505	Alpha-L-Fucp-(1->4)-[beta-D-Galp2Me-(1->3)]-beta-D-GlcpNAc is an amino trisacharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 2 have been converted into the corresponding 2-O-methyl-beta-D-galactopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is a member of acetamides and an amino trisaccharide.
49792031	5.216941 24.793192 8.552692 -15.258021 7.8887906 -40.559246 0.38111746 14.282413 6.009029 11.295602 10.666952 -26.82338 -11.43567 5.98656 1.9669251 -9.2517395 3.5923407 2.2228012 -53.12678 15.433027 -23.407816 -29.680017 -14.11489 -34.548042 -20.914978 23.52582 4.7120056 24.6128 -9.832936 -18.559042 4.0928807 -9.907803 3.2852042 25.83602 39.700924 11.835601 -15.1138735 43.37566 -3.9490247 15.111758 -22.91606 -16.167185 -7.283054 -6.2980976 -29.663336 1.0705557 -5.9183307 15.222851 -3.6413217 39.95035 28.221567 4.9651356 25.488186 13.077922 34.412014 -16.828041 -1.0948942 9.392943 -6.481958 -11.1469555 3.6616142 -35.165348 8.345734 37.676098 4.7684565 1.4314456 2.2005444 3.1198354 4.717921 -14.125659 -0.10762118 2.314942 -24.76488 21.542578 -2.3016007 -4.414728 -24.219515 27.842623 1.4922814 6.2481976 -25.581146 -16.749592 -4.929004 18.168472 8.045353 -3.1215627 24.253668 10.746424 36.397793 -17.485838 4.243476 10.489908 12.582433 0.0150585985 0.002650097 -5.885907 19.15988 2.0579178 14.938459 12.9573555 26.199966 14.029771 -30.050495 -2.7927017 -5.456689 13.301949 4.6378393 8.508122 12.063056 26.516626 -22.973677 19.164312 -11.371834 -4.4801526 23.763275 -15.250485 -8.652724 14.238646 28.498404 30.08353 38.3511 12.340691 -38.51435 -5.2271204 14.37813 -54.473892 36.71724 35.46063 -14.252661 26.306791 25.486074 -7.8498034 -23.398693 28.378693 46.483936 -1.8767759 21.272453 0.278546 48.317554 15.1640625 -22.696379 3.0437555 6.3414683 14.976765 54.149746 -39.78868 -21.14395 45.90889 -35.579926 7.1491637 24.713917 5.3240833 -29.87224 10.518832 -13.8638115 17.681597 40.36573 36.75994 56.211132 -9.08771 -42.653847 7.566192 -28.19602 -15.265328 23.422234 -1.7635505 52.45061 27.622417 -24.286457 13.55924 21.714102 36.42447 8.184982 -2.3068976 -8.359828 -0.37825114 46.076134 25.778372 -29.23643 -27.85905 -12.244399 5.021752 -22.898033 3.3168921 19.435581 4.6141176 5.4705796 -11.335232 15.012342 16.618605 14.739744 36.41531 -2.2477813 3.6607606 -0.97045994 14.622845 3.3526058 16.671192 9.078772 3.730089 -15.441445 -5.154544 17.455206 23.98359 13.290694 -15.251489 -1.8190353 2.9899793 3.4240985 15.751125 -3.2531748 -4.1423936 0.39581338 -20.632895 -7.7221093 9.267742 -20.610804 1.1600463 28.922125 -17.352448 -12.614037 4.8992743 -10.302645 21.774696 -42.32854 -12.357592 -23.99202 2.6406543 -6.931991 19.907007 1.4206095 8.530021 -11.544598 -4.3694205 -3.437898 0.9773879 41.208923 0.2054428 -23.557076 -3.26721 -7.2515693 -10.400047 5.2325788 -7.5637007 22.947758 9.951342 4.3255405 -17.098026 -9.382643 11.709331 16.669415 1.0196172 -9.574327 14.70137 12.522274 7.9011965 9.588822 -38.293922 -23.68714 -1.2581116 -7.0263796 -17.90858 2.1505003 -9.688924 18.018505 -5.3976445 11.876011 -10.6479645 27.431385 -9.767682 -10.92717 -4.799118 4.304705 -0.3444357 23.426155 44.292824 -13.215105 -24.367388 24.773663 -1.2068586 -4.0416403 -11.561102 -7.8415446 -7.048218 31.880875 -4.6847224 -2.5554917 -9.401647 26.20216 14.351001 21.159607 -5.7175436 35.49033 -3.189966 11.5396805 -34.10136 7.0504904 -5.1522584 21.988974 16.584362	Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d20:0/26:0) is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen. It derives from a Man-beta1-2-Ins-1-P-Cer(d20:0/26:0).
71296217	6.672323 10.575834 4.660756 -13.342876 3.640285 -10.665901 -5.587772 11.377337 -9.684381 6.791392 13.1581545 -13.610731 1.628293 -4.770056 -2.2681305 -8.35696 -2.6767573 9.486719 -17.515318 -0.1496529 -12.151302 -8.559053 -1.8940144 -21.628448 -6.9507494 13.770809 1.8382611 13.789486 -11.0386915 -10.225083 1.5621536 -9.149853 -1.9131749 10.566547 13.559642 11.09553 -7.351058 23.363317 -4.9090505 11.943597 -5.1749587 -15.811016 -1.6577363 -4.5076003 -17.375797 1.2444906 -2.732071 4.8728075 -2.7072642 9.432218 14.996547 6.2655354 11.64083 9.980198 10.164908 -12.837563 3.0309024 -1.9058995 -0.95852697 -7.113166 -1.6382749 -18.981756 3.7344882 21.194185 11.122683 1.6299939 0.28643817 -3.0395432 6.3389964 -4.791232 -0.26252002 -2.254683 -9.719661 9.237379 -4.291907 1.9016831 -4.5025463 9.231586 2.4377973 2.8355167 -11.978451 -4.5090313 0.8512584 11.454747 2.8310828 -1.3695462 7.5158854 6.09344 21.257214 -9.391934 4.089906 10.535709 9.662117 -3.365728 -0.2745034 0.20832807 4.837985 -0.14071476 9.450842 13.255456 10.972634 9.199941 -9.120804 -1.7911413 -15.111824 6.8663044 2.178035 2.5557737 7.653221 16.36222 -10.830341 7.153016 -14.100015 -2.8045244 4.8294206 -0.67068523 -4.916567 5.687527 11.653124 16.195963 22.192358 6.0087757 -14.666303 0.14362893 8.943814 -26.22568 14.2629795 20.47253 2.0951347 12.112361 19.881012 -10.609893 -7.796304 8.201914 13.064029 -5.3768673 9.798254 3.3158042 23.722977 -0.9103842 -9.349908 1.5855118 1.5006672 9.981784 20.03868 -26.66834 -7.4546566 20.715221 -14.849605 1.9249371 6.454528 0.06625965 -13.257533 3.925367 -8.718087 6.219499 9.894319 19.315985 25.354448 -1.783257 -17.004238 5.4718256 -11.115898 -13.369546 14.2394495 0.8683805 10.8214445 14.856785 -10.333685 12.017073 7.3710403 17.751907 -1.9639792 -0.12415524 -5.3776474 -2.1336036 25.480558 10.218607 -17.89042 -23.393606 1.1514479 3.8385956 -9.256625 2.2077463 12.116792 7.7916083 -2.53877 -0.13561387 10.1361065 15.712453 4.4310255 23.281664 -4.604657 -1.9482867 -2.072271 2.5312018 2.7769287 10.851807 7.0454626 1.774848 -12.579179 -2.6787646 7.2265377 7.3123784 4.225758 -11.435841 1.2677231 0.8574855 2.943643 2.278254 -6.878275 -2.2123652 8.715912 -15.130125 -0.71216816 -1.0105834 -10.71303 -2.41372 16.429104 -5.5386333 -6.8154736 9.392794 -8.7737055 8.256692 -30.086615 2.201355 -8.934992 -0.30296034 -11.944129 12.997152 -1.046078 4.355422 -9.389717 -7.48004 2.4795702 -1.158987 19.517292 -0.83576345 -7.654056 0.8379799 -0.27518392 -5.5769997 6.3546 -6.547957 9.034271 6.9691606 2.9464998 -4.331614 -5.8777547 13.836028 10.676379 -1.3583084 -0.6789645 4.095247 2.7489016 -5.821017 10.720547 -12.744967 -11.893857 -7.66554 4.6165795 -9.055295 -1.2791244 -8.070893 10.905075 -0.8541291 1.947588 -10.3600025 14.2159195 -6.78033 -8.354129 -5.526736 3.4300723 1.8890748 3.4309552 20.087015 -5.9272695 -8.729055 12.734277 -5.679504 -6.7183146 -2.2363803 -6.7339745 -2.4469535 16.69756 6.2769194 2.66184 -2.0277572 11.156672 9.694752 16.028458 4.7315006 10.637894 -2.345322 6.401579 -11.356856 6.501691 1.5628095 8.009776 8.938695	N-octadecanoylsphingosine 1-phosphate(2-) is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as octadecanoyl (stearoyl). It is a conjugate base of a N-octadecanoylsphingosine 1-phosphate.
5460434	1.6872717 3.8821247 -0.7135174 -1.2488424 -3.1290936 -6.2071915 -8.238851 -2.6446986 1.1543415 3.499181 7.6926217 -6.756404 -0.8978096 14.868815 6.086738 3.0502903 8.23476 0.39764738 -8.645491 8.1767645 -2.603536 -2.9035103 -3.4060178 -3.0968697 -3.9751854 -0.93519795 -1.5618149 11.8717985 -1.9374222 -1.4048637 2.842424 -1.8045043 1.8325648 6.187921 4.7992935 0.7155174 -0.6134391 3.6650736 -0.7382971 -4.129208 -1.7155757 4.315878 2.873296 -5.2586327 4.217047 -6.415588 4.544296 -6.313892 2.493813 4.4149165 5.4951663 -6.5456543 3.6862268 1.2663615 -0.62908375 3.6410968 -4.235575 0.29645503 -5.3113317 -3.1016986 1.6378535 -4.0170026 -5.386888 9.372143 -0.14643425 -6.355857 0.12425353 2.502686 0.72598964 2.2720292 -1.1497241 0.12397282 -1.7490981 0.790777 1.7021694 -3.6479173 -4.645621 11.747703 6.353551 7.824236 -2.0450559 -3.8091586 -0.7506896 3.9302464 2.9631076 -5.700646 -0.351498 -5.337387 12.697269 -4.046853 -0.42974448 -1.7652034 0.49391878 -0.05701576 0.20352462 5.593446 -1.3111064 0.67660767 -2.1320071 -2.3409152 0.78741115 -8.602988 -7.0189085 -1.7832862 4.106776 4.6099563 -0.1248285 -9.673664 -1.6784742 4.5589337 -3.224303 -1.5563102 -1.7628176 0.18986861 9.805199 -3.8753054 0.13623509 -0.2069478 4.544973 2.3882573 3.2768738 1.0242865 -3.7190623 0.96814585 8.750711 -10.398342 8.690043 3.2482727 -5.2731357 5.518639 2.6243992 1.707389 -10.469945 4.2493916 9.857805 4.34413 1.9771078 2.3474784 3.4827151 6.907898 -4.448364 -1.2922103 -1.8100092 1.554379 5.7523446 -4.758986 -3.9208634 3.1182504 -3.3712587 2.6671288 2.9373431 -0.77363205 -9.733659 1.618108 -2.0123107 3.2152894 5.1227136 2.7163234 3.9633572 -4.204617 -7.476642 -0.33912945 -4.668409 -2.6701994 2.562842 -4.3500633 10.390336 6.5571823 -6.6819973 -2.855018 1.5203189 3.4107208 4.064148 -0.724134 1.5239444 -1.1085731 1.4468238 5.9415345 -3.5403292 3.2267954 1.7743915 2.0605943 -5.9185295 -3.1505644 5.314451 -4.6512237 -5.4827604 3.6948922 0.23051536 3.8461185 3.995679 -0.26044354 2.3910255 -1.737647 -2.113809 1.249452 4.0046945 -4.4189243 1.16154 1.9499022 5.288362 -2.4556606 3.1489747 3.2800083 3.6653655 2.2916706 1.499952 -1.6240647 2.4175663 5.14951 -1.7163932 1.8798124 -1.8930898 -2.760743 2.2963743 0.5369528 0.3831532 1.611893 -1.1172944 -1.2808431 6.4050555 -8.85937 -2.0018764 -1.6219518 -4.7073374 -5.447563 3.073938 -2.259285 1.8621536 -1.2081692 4.453332 5.396033 2.7232034 -2.9878724 1.024416 2.8653526 -0.54468566 0.5144483 -2.4517603 -4.1432314 -1.5640899 -4.395978 -4.3290224 0.12907887 -2.368508 -2.1036432 1.4803717 1.5447507 -2.7915838 -2.56557 0.72643656 4.0220404 4.8529253 -0.76183385 -0.6066086 1.7056692 1.1540196 -5.9701176 1.6101034 -2.7024286 -4.2886143 -2.1047273 -5.499146 2.2744257 -6.10803 -2.2259827 -2.2053463 -0.83676314 1.1179713 3.417907 2.345648 -3.669931 -1.7333167 7.5101666 9.119556 -3.9311018 2.6721961 2.2343538 -0.74642193 -3.2189722 -10.3586645 -4.1168747 -8.503626 5.4547553 4.063968 -5.7533727 0.07679689 0.9720572 3.6862855 -0.39231542 0.06730489 -0.4842915 11.047424 -2.6809223 0.6034285 -6.1532183 0.5214924 -3.392598 0.85523534 6.40832	Amaryllisine is an isoquinoline alkaloid that is 3,4,4a,5,6,10b-hexahydro-5,10b-ethanophenanthridin-9-ol bearing three additional methoxy substituents at positions 3, 7 and 8. It has a role as a plant metabolite. It is an isoquinoline alkaloid, an organic heterotetracyclic compound, an aromatic ether and a member of phenols.
56927766	-4.1925573 23.960493 -1.4516532 -23.418562 -5.88226 -32.525112 -1.6142938 19.251492 -5.4861403 0.65546805 13.002086 -27.29004 1.5155569 4.209117 -2.1607776 -11.660493 3.5711222 1.5002409 -33.709114 18.353954 -26.809376 -26.560553 -12.372473 -27.986094 -11.082259 9.326301 13.633165 17.191463 -15.852472 -27.993874 -3.7192934 -15.958695 7.9106054 27.350662 13.202227 21.820637 -1.5157065 19.792849 -3.0439115 24.821507 -9.886643 -0.58885026 -3.4401796 -11.4861 -30.19635 2.5871077 3.743314 9.69688 -9.390233 20.75987 23.242073 6.1364827 7.1044855 18.670763 19.093445 -3.1835456 6.7521644 1.9365499 -4.002773 -8.091035 -2.8204432 -14.486795 19.58136 20.169182 -17.047852 12.173693 15.17824 8.39832 4.782553 4.7752676 9.713974 19.386503 -21.973465 2.825892 -14.998421 -6.987384 -20.309492 7.7592015 9.58078 22.077785 -21.600561 -22.495544 -3.800758 16.714714 11.315267 -15.184518 2.4228678 18.347746 26.022287 -4.5861907 -2.9287171 -2.2055604 1.3308225 16.418367 -1.9216294 11.560718 6.204706 -5.961918 -14.802083 5.381963 7.620693 3.499022 -24.272243 -17.427702 0.09407587 -8.816757 -12.77544 0.31085184 -2.8712728 20.469124 -20.231028 -15.171479 -19.440413 2.4113364 8.42321 -9.168279 2.8384984 13.278684 9.134211 24.789557 13.186344 2.2160091 -25.854828 -7.7945294 15.855829 -22.656298 36.930664 36.737473 -7.979513 14.022476 29.652351 4.815296 -27.031368 19.856983 32.29477 -3.3646758 -4.4031963 -2.5542104 48.649014 5.7570057 -5.831887 -7.233677 6.0109396 26.55164 37.093067 -36.35925 -8.467124 20.129108 -20.14413 4.357941 13.100101 -4.1477795 -34.86892 7.1376715 -2.451796 1.7261205 32.752037 15.956469 26.863802 -14.27396 -33.831036 3.797835 -20.063646 -20.914125 8.977212 -23.904774 41.64775 14.303263 -19.635183 1.9538963 -1.7890879 16.493383 13.516835 -1.2430856 -2.481839 -9.912674 42.43226 30.062721 -27.021667 -27.99811 17.484558 -10.462807 -24.731438 14.368432 23.001041 8.186874 -10.524907 7.355647 10.238919 15.717198 29.206573 26.03527 8.361089 -15.641915 -11.447601 4.277271 13.082598 9.045118 0.08948034 -9.04302 -17.143078 -11.174691 12.462021 19.64646 0.053219963 -5.3210173 11.942615 4.6164775 17.244133 15.987073 8.403101 6.0860467 2.9409068 -2.8575072 15.197344 8.032742 -24.333986 -0.928267 18.490057 -1.8162801 -1.5662884 3.4021242 -20.909786 10.718497 -36.75497 -2.038858 -5.394207 9.739596 -17.814865 8.528214 3.6842804 12.14424 -21.496307 -10.296982 5.697947 1.4450336 17.087366 2.2253704 -9.202213 -1.0644418 9.154165 -6.121657 -8.676191 -5.8401537 13.651411 -14.118398 0.52213866 -4.9567437 -13.8018875 9.144603 30.34631 13.648774 0.3489876 13.951956 -11.403379 -3.4369395 26.190329 -15.364917 0.6874187 -6.0792494 6.574333 -24.019333 -8.015254 2.5033836 -2.1010504 3.104235 11.480012 3.5501235 19.837465 -16.424295 -2.1530163 2.050771 9.017097 18.752996 30.344067 6.7599936 -5.369044 -3.9142761 -7.073311 -5.612831 -21.889338 -0.57237947 -0.34350386 7.158528 27.45078 -6.1012483 -0.4790577 1.2209996 21.303904 -0.7357281 31.017435 -9.797539 27.589933 -18.090387 -4.718639 -24.106289 1.8732535 -1.9009441 22.711782 12.235817	1,5-dihydrocoenzyme F420-6 is the 1,5-dihydro derivative of coenzyme F420-6. Species of coenzyme F420(red.) specific to Mycobacterium tuberculosis. It is a member of pyrimidoquinolines, a ribitol phosphate and an oligopeptide. It derives from a coenzyme F420-6.
91848725	-4.6286416 8.393772 3.5172482 -0.08356213 0.92301774 -27.506868 2.4726605 -0.93034035 15.336882 6.215549 1.100402 -6.8308964 -13.112386 10.000484 8.591254 -4.1861854 6.543647 -11.295402 -31.850924 15.508144 -9.628777 -19.917004 -13.403124 -6.515729 -11.133314 1.7196343 2.361978 8.8371315 -0.025977008 -6.919195 2.109263 -2.1525447 2.929471 12.739717 20.945446 1.2393732 -7.3301578 13.674245 1.6302798 -0.9261898 -13.357631 5.5584083 -1.1564367 2.4895766 -4.8461423 -1.0460258 0.2481728 7.1923075 -1.8072482 27.813593 8.916906 -2.6746037 14.746687 2.678096 18.353651 2.3558104 -7.291953 13.263423 -5.558458 -3.4455414 6.5838933 -9.232002 0.9404448 7.2470164 -9.864033 0.50885004 6.089456 5.754109 0.13216506 -8.912053 1.5690273 4.487614 -12.577943 5.2554393 -0.5071137 -9.824071 -23.069136 15.7244425 1.3167017 5.562036 -11.233055 -9.349116 -6.5876856 4.688364 6.6634526 -3.6635778 8.604595 3.421115 10.832094 -3.8838344 -1.845343 -0.43772507 -2.478404 5.257184 -2.2299123 -5.7786527 12.976661 2.3189156 0.3581447 -3.900305 9.720567 -1.0760001 -18.06683 0.3370218 12.400056 5.1611996 -3.21494 0.0358669 2.3244214 6.139658 -13.099834 7.990907 5.4077687 -3.1154006 17.822908 -11.643814 -4.259221 7.8118534 11.781324 12.360939 12.500262 4.6982265 -14.62037 -7.244404 9.726619 -24.003452 22.145887 8.769198 -15.759038 10.526565 0.44467854 4.3211713 -15.313183 22.194214 25.580454 5.3772306 8.208146 -5.4767346 19.26826 17.617212 -11.668218 -0.7000508 4.0150447 4.426908 28.820604 -8.565247 -10.862079 20.665665 -15.631377 1.8506589 11.770247 3.314508 -9.558429 3.4598758 0.07134023 7.1310563 23.247349 11.114558 24.676813 -5.431585 -22.565248 1.99445 -12.0920515 1.2290655 6.699483 -3.3824434 35.095306 9.204586 -15.643903 -1.1455121 12.423614 15.465786 10.583813 -1.9011126 -4.5426574 1.3676354 17.159498 17.709934 -3.9342995 -2.9718153 -13.776454 5.6183257 -12.888487 0.6542255 1.6124096 -3.4729998 3.261046 -8.996532 5.415842 -0.77239704 9.138157 8.028919 4.9986954 9.492531 1.7142618 6.789496 4.3812623 1.3861494 2.1414516 2.3889174 -0.024831891 -4.512655 9.064955 18.268997 7.098719 0.5623089 -2.934769 1.8720466 0.418229 11.580275 1.1330949 -3.6311386 -10.229803 -4.7978983 -5.763975 10.575513 -2.0122561 -0.81452626 4.15404 -7.876059 -4.3514237 -1.3612778 -2.314928 12.357005 -4.930268 -13.468762 -11.63003 5.943043 6.6556396 6.8225513 0.38505322 5.5736303 3.6723857 2.8381152 -3.353013 1.4326555 14.344519 -0.93873197 -19.354471 -8.269872 -4.093079 -1.7553638 -1.1825786 -2.3173883 9.432047 3.455231 4.5314517 -9.921995 -4.1173596 -4.1064 4.0805387 5.24932 -7.6244287 7.715685 6.3390965 9.970041 0.54747045 -18.599817 -7.3110404 5.424845 -8.831266 -7.7296944 3.6125596 -1.2455193 1.8378377 -6.479993 8.089738 7.7970843 12.068996 -1.065271 1.5495515 -1.2019063 0.9657416 3.5383062 20.358475 16.088041 -2.0273287 -9.136304 10.369608 7.0304317 -1.7423618 -3.8432927 2.7179897 3.11562 14.51099 -12.860214 -5.7086124 -5.478458 17.184465 4.948791 8.168117 -9.514568 23.14406 -3.301616 4.319478 -19.123085 -3.8056765 -5.2954655 11.663763 4.913192	Alpha-L-Fucp-(1->3)-[beta-D-Galp4S-(1->4)]-beta-D-GlcpNAc is an oligosaccharide sulfate that is 2-acetamido-beta-D-glucopyanose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyransyl and 4-O-sulfo-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate and an amino trisaccharide.
440969	-0.37862933 9.361643 1.4974358 -2.4675848 -1.9487232 -9.397445 -2.3314636 3.1453917 0.19125828 1.9289418 5.1394863 -6.0994744 -2.8336132 3.8293107 0.15313745 0.28542042 -0.08028942 -1.2737192 -11.744749 5.3643527 -6.8427887 -6.4579287 -4.1665854 -4.238611 -4.4076624 3.100236 1.0750129 3.6330392 -2.0224276 -6.3053207 0.9618213 -2.6320364 -1.4148579 4.309994 6.493943 3.9852514 -1.1354704 5.266687 -3.561647 0.5022891 -4.4752626 -0.12780881 -2.6692634 -3.2840452 -4.772255 1.8261206 1.2060783 3.016222 -1.8100646 5.0135098 5.767992 0.97708446 2.9908855 2.4397018 4.9243827 -0.523659 2.2109706 3.0595827 -3.4813418 -4.0589213 0.758792 -6.347385 6.384562 7.0764613 -1.3801006 -0.1817988 3.2318692 -0.37606984 -0.7332026 1.2543895 0.9714906 5.3405356 -5.114601 1.9427844 -2.3890915 0.7404667 -4.6179757 3.131493 0.98274684 2.7546785 -2.5610275 -3.5583537 0.11953583 1.4115994 1.1382053 -3.9880428 6.1476493 3.6459265 7.564953 -0.61948025 -1.3221694 -3.9806478 1.0020835 -0.05122444 1.3515966 4.3929424 2.7432427 0.8037648 -0.44674075 0.8537508 5.417938 2.086552 -5.185085 -4.3582215 0.07935569 -4.24537 -2.6257215 5.0348487 1.1296408 1.8262916 -2.9666607 -4.3775682 -3.552363 -0.9877894 4.606695 -2.014143 -4.0347795 1.4452529 3.255851 3.6842136 3.6608806 3.3560336 -9.57318 0.92519087 1.8642585 -3.0852835 5.7446995 7.932423 -3.246488 3.2185428 3.1275723 3.766665 -5.152404 3.991973 8.513927 -2.1081216 0.86413616 -0.6000878 9.972547 1.3471954 -2.691911 -0.9298185 -0.043881968 3.9169202 8.589335 -7.6908135 -0.81544507 5.851356 -3.7500856 2.1052706 3.3917954 0.59773695 -9.287457 1.6433055 0.8361945 2.9113789 6.015052 6.5720725 7.66168 -2.8798916 -4.4369035 0.11305261 -4.3987207 -2.8407018 2.4936824 -0.15061039 9.623925 -1.0311795 -2.173129 3.0448956 1.9629893 6.8747015 3.5016418 -3.4647596 -3.7113185 0.6772816 9.715928 6.635594 -1.2910125 -5.1418467 -3.3233614 -1.4350972 -5.5806937 2.0529299 3.7336867 0.13972564 2.675065 -0.99121594 3.5983639 1.8634696 2.9283304 5.5895853 1.5039153 -2.0948732 1.3428676 3.4717379 2.7039132 1.3763217 -2.3702502 -1.8762884 -1.9510744 1.2787713 4.9368434 2.6130064 4.8602977 0.5396983 -2.269634 0.110131234 2.5548153 2.2049272 4.923947 -1.1180736 -1.0486906 1.3738322 -2.012516 3.2896454 -2.4003131 2.7499928 6.73384 -2.6151254 -2.9667084 -0.54130006 0.7592117 4.285773 -4.9700336 -2.540376 -3.370069 2.94523 -3.422503 3.0614197 0.7343893 3.0425894 -1.8434962 1.1225055 1.9216646 -4.7185526 3.4172819 -0.27277893 -4.86532 -3.2444108 -0.10801314 -0.38432732 1.5108819 -2.5112767 8.226947 1.4704256 -3.911271 -2.1448789 0.22355281 2.1455622 4.025767 2.068219 0.5697623 3.8858843 0.8100984 -1.1221023 1.1103508 -4.673249 -2.2656584 3.0337663 1.583325 -2.6379015 0.21268424 -0.8956178 1.9624089 0.17333369 3.4491456 -0.776643 4.006829 -4.6678486 2.3229005 0.50280756 -3.0695772 -3.8538117 8.02699 8.358512 -2.1371348 -6.5947723 1.3672321 1.4529341 1.5027671 -0.5691813 -0.84576106 1.2111 7.63478 -2.97172 -1.4482925 0.4868284 5.342461 1.4779893 2.7177975 -2.8499997 6.7843876 -6.9493484 -0.63635314 -5.72782 -4.665526 1.7109439 4.0216613 3.788549	Galactitol 1-phosphate is the 1-O-phospho derivative of galactitol. It has a role as an Escherichia coli metabolite. It is a galactitol derivative, an alditol 1-phosphate and a hexitol phosphate. It derives from a galactitol. It is a conjugate acid of a galactitol 1-phosphate(2-).
124202393	8.257086 23.2068 5.365528 -13.136209 9.621976 -29.350538 -4.4191537 21.187958 0.37016085 15.45843 18.797878 -23.124928 -0.106733814 4.7055273 3.2493575 -11.271301 4.3027763 5.022327 -41.132366 13.273617 -25.408274 -21.09412 -18.186563 -29.974373 -18.34443 15.727519 4.801492 24.754045 -12.966473 -17.816328 1.6746296 -4.2584777 2.9095247 20.991386 24.959635 13.480435 -2.6229422 32.643806 -2.9611032 10.972445 -14.650213 -9.48533 -5.7633677 -9.039046 -28.386587 -0.5270335 3.4244566 4.0382967 -2.689576 16.866678 26.33984 3.687318 16.891459 16.444937 22.779722 -13.002388 4.811956 -2.0203497 -6.391231 -15.558243 1.351269 -23.356329 12.851992 29.30373 2.5263884 -0.47743192 3.9077868 0.46730396 7.2243485 1.9335583 -0.5394074 4.1636744 -24.248304 16.357674 -2.477253 3.3972738 -17.23569 14.442099 6.535962 7.2776117 -15.869733 -10.828749 0.18975449 15.930013 4.042891 -3.5605235 16.800335 9.582717 28.523592 -16.008062 -0.84854746 5.027624 12.602121 2.0160642 -4.4067826 -1.5162057 14.994999 -3.0263803 11.138375 12.409919 15.765237 15.003977 -16.598581 -2.6420622 -9.305727 3.1399815 2.7686145 3.719894 10.89235 30.977188 -22.41842 2.7783694 -18.845333 -3.6173773 15.442423 -5.1681213 -4.2032485 5.9870343 19.736412 23.472307 28.566065 4.4437256 -34.049084 -1.1866302 14.345897 -34.871506 34.15097 25.398975 -2.1032386 25.115858 24.907347 -6.443771 -21.13601 23.087053 33.04501 -2.8563995 12.998918 3.457086 39.782566 13.607211 -9.521517 -3.7787008 5.23804 21.497618 38.294075 -37.365314 -12.538414 36.53462 -31.087784 5.676354 19.800737 -0.07902389 -29.20381 7.425487 -13.627541 10.180649 26.1585 31.120508 37.52206 -11.246959 -22.422194 3.1601546 -28.538296 -17.161375 15.853816 -8.349373 35.933464 20.825788 -19.196934 5.1648307 10.0949745 20.8209 10.193202 -6.0402975 -1.5531476 -7.5299363 38.323185 14.830318 -16.60182 -19.010893 2.5506392 -1.2239721 -11.481789 0.08998674 23.113455 7.1169996 -3.4621964 -4.121004 9.450714 8.535323 17.565351 24.274246 -0.7348012 -6.009543 -5.541023 9.565596 2.4152193 3.9376345 2.9910102 -0.8065844 -15.09945 -10.994701 15.968683 18.544386 4.820682 -6.290051 3.1186547 -2.6340945 11.80817 13.616318 0.91361433 2.9093626 5.9765882 -5.654124 0.9244888 11.203608 -14.717578 7.16127 21.30873 -6.0819683 -7.832916 -3.2987237 -12.432912 12.891609 -35.72857 -8.333296 -11.435722 2.0984588 -5.7089763 7.5429964 -1.074172 14.472731 -13.296657 -8.779557 -0.1455481 2.13489 28.50337 -2.596089 -7.512861 -3.0995445 4.4477973 -3.8759077 2.7325003 -7.5332475 15.780973 2.3237498 4.178291 -12.6261835 -8.174851 6.802412 19.635809 6.212875 3.557583 4.0331817 -1.938715 4.9845223 9.453622 -29.092403 -12.525651 -5.9497685 -2.369091 -14.589599 -4.867703 -7.09615 12.222543 -4.454705 9.416625 -5.3285236 17.080729 -9.808028 -5.43524 1.0951873 12.47103 -0.44242847 22.360783 17.163395 -8.489688 -18.18593 8.073903 -3.0097775 -3.4135382 -8.889382 -11.2965765 -1.9562294 21.509579 -6.067117 1.2819268 -5.8897476 15.527891 0.9321915 22.203974 -1.9592248 20.755493 -5.9528813 5.239343 -25.224182 4.3375077 6.961486 11.798967 12.180408	2-hydroxyhexacosanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyhexacosanoic acid. It is a hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 2-hydroxyhexacosanoic acid. It is a conjugate acid of a 2-hydroxyhexacosanoyl-CoA(4-).
5460437	4.7939177 4.585076 -2.2237587 -2.0882273 -2.9835289 -2.5321827 -5.7658067 0.24669485 1.2158644 5.083099 2.87523 -2.6483557 -2.4670672 9.893525 1.1803356 2.838405 8.53138 -0.5077397 -6.2592363 5.440646 -4.257137 -5.9434943 -8.527033 -1.2356582 -4.3984838 1.170744 0.60325384 9.146562 -0.25842816 -3.1681788 1.8944154 0.061692163 -0.44869304 5.091419 7.8963346 -1.5242742 -0.179014 3.0651414 -4.3109746 -1.3679019 -5.791075 2.311328 8.784032 0.66627365 0.10053574 -1.5410224 2.4730825 -2.548463 -2.420465 2.6554654 5.372122 -4.2275553 3.5453966 -2.031355 0.46395007 4.4414554 -1.6711036 4.546156 -3.2414207 -0.16975833 5.9798017 -2.786342 -3.0518446 8.253855 -2.774033 -1.8014935 0.2543111 3.706746 0.72715914 -2.1999383 -2.97718 2.0042424 -3.6322029 -1.4084955 3.3376172 -3.5256293 -1.5111618 7.823266 4.814428 4.342805 -4.069863 -3.2943566 1.6162196 5.7938676 2.8459966 -5.508505 4.1849213 -4.068165 9.27866 -4.7592525 1.0993458 -0.77386504 -2.1509924 1.4681203 -4.5580173 5.1514306 -1.2939109 0.3983538 -3.6362221 -1.9235895 1.3662342 -6.6220546 -6.779908 -0.06413527 6.4245667 2.9282615 -3.8309553 -5.2026153 -3.8795838 5.3258185 -4.67694 0.41243696 3.5073872 0.011170447 8.161607 -5.154883 -0.057641163 0.21057338 6.0914197 4.1719613 0.8301975 0.29956746 -4.332315 -0.7734803 6.5835214 -8.339156 7.434193 3.3938322 -2.5380955 6.076574 2.342555 2.2832482 -10.669428 5.3834543 9.72721 2.3464901 5.0086975 0.9907123 4.1875505 7.058071 -1.5994138 -0.19384417 1.2488056 2.9152756 2.4833286 -0.8099714 -4.7858567 6.5363092 -4.2107253 1.1059412 -0.488853 0.38761932 -5.5043793 0.31261358 0.8690258 -2.1202378 5.9290338 2.7560887 4.009585 -3.8203406 -5.3427024 -0.14073053 -7.9721837 -0.98376197 -5.600314 -3.5470648 8.202338 3.0577202 -5.6558213 -4.159168 -0.5071879 1.9978422 2.8890376 -0.651132 -1.2177747 -0.8967377 -0.54483783 5.4121447 -1.1537285 4.4636436 -0.7814089 2.6074553 -4.5778885 0.4336751 3.1312857 -3.2827194 -0.59053886 0.58605987 0.02862421 1.2360861 5.4510074 2.766484 4.127448 -2.2407978 -0.18946256 2.220717 2.4735308 -1.1651452 0.8977656 3.6832354 5.055609 -1.5453081 3.125003 4.8763156 3.7626743 4.5916357 3.1362493 -2.3409562 0.9290831 5.7144146 3.4047947 -0.25704125 -2.656987 -0.91662693 2.4924102 2.24084 1.4848027 -3.4021852 -3.4482553 -0.22130471 4.310836 -5.879378 -2.0502083 -1.589183 -0.7391099 -6.615208 -2.4873965 -1.1362815 0.70470357 1.0678785 -0.7056525 -1.4559509 4.562384 -0.5991052 0.6926791 2.5195608 1.2195075 0.6701826 0.1162135 -5.425661 -4.071948 -3.454468 -4.87694 1.5942315 -3.3580098 -1.6153407 1.0430292 3.3337095 -1.8887457 -4.405004 4.631546 2.837706 -0.06408855 2.1729586 0.049445968 5.08462 4.477837 -4.8739953 0.07346043 -1.203426 -6.5018578 0.76025534 -5.045098 0.44505537 -5.1032586 -3.579764 0.36744773 -1.9646579 4.095557 1.8188632 0.4389106 0.0018764436 -2.9683273 3.6258376 5.407798 -3.532039 -1.8567032 -1.6596935 -3.1951132 -3.5757017 -6.8907213 -3.0901895 -1.6897358 2.2648745 0.4253451 -7.014373 -5.8213325 -1.3656839 4.428177 1.6870664 -0.60413694 -3.6749258 9.994816 1.0648324 -1.9660885 -8.336664 2.4866533 -3.0980468 -0.81027794 4.6170325	Acrifoline is a quinolizidine alkaloid that is lycopodine having a C=C double bond at the 11-position, a keto substituent at the 8-position and the keto group at position 5 replaced by a beta-hydroxy group. It derives from a lycopodine.
49792042	-0.7722989 11.313251 2.400794 -2.0062654 -2.8976922 -19.734224 2.6580567 1.5754938 9.978258 4.963759 2.682474 -4.834262 -7.281639 4.528992 2.3763015 0.13047 6.783893 -5.3786564 -22.489382 13.081692 -7.020275 -17.89912 -13.278166 -5.4005313 -7.9969115 2.9685771 4.359066 8.287827 0.6668857 -6.466798 2.8445396 -4.0562906 1.9757001 9.286289 15.029332 2.4395804 -3.2547889 10.989994 0.13615307 -0.21413642 -11.097735 7.5232453 1.1787837 -1.8723617 -6.148257 -0.22065783 -0.045849033 5.6099515 -4.920276 15.651017 9.977116 -2.5634055 8.898051 4.088417 12.266564 1.6545502 -2.0027373 11.170905 -4.299773 -4.085474 7.552585 -8.264991 4.041808 12.184832 -6.8334465 -0.26238108 6.757239 3.2250926 1.9506052 -5.166436 0.88775915 4.869225 -13.5389595 3.4480221 1.2957693 -3.2538738 -14.43989 10.581169 1.3149543 4.424148 -9.449989 -8.526453 -4.3189793 3.1283195 4.7823443 -4.9127154 9.010602 3.4671261 10.528226 -1.9876369 -1.0641587 -1.0941435 0.19273324 4.6701713 -3.0461926 1.2934095 10.759295 -0.43535244 -1.0751667 -4.104753 10.936487 -0.38818595 -13.997306 -3.4622383 6.0981493 1.1363844 -3.2262578 1.7312939 2.3746777 7.687025 -8.511756 2.2256477 1.2692856 -0.37165058 14.568706 -8.178988 -4.498391 4.8989506 9.914627 7.0787473 6.484923 3.4969687 -14.554972 -3.4927468 7.647844 -15.168796 14.313544 11.647083 -10.294642 9.042481 1.0446234 7.1797657 -16.201782 15.049859 22.10581 1.218206 5.562762 -2.0018008 19.993826 12.589165 -4.5927444 -0.87221867 1.8276589 6.606626 19.933014 -12.809028 -7.0662026 16.711239 -10.507167 1.8155472 6.23583 5.398523 -13.407602 2.9108078 2.429387 6.5676827 19.44468 12.023162 17.969416 -5.6086125 -15.991427 -0.6708937 -11.631591 -1.039157 2.8029075 -4.659361 26.039953 5.664736 -12.732003 -0.19082677 7.9215045 10.573974 10.346251 -3.2722285 -3.7477093 1.00426 18.572872 14.273994 -2.5334816 -0.57874286 -8.273927 -0.7802596 -11.132008 2.6396732 4.2955866 0.015587993 1.9220735 -5.2835903 4.6842184 -0.5743226 9.429193 7.5205407 5.317861 2.263979 1.1976199 7.7709656 6.8269 1.7225513 1.3642607 0.38570777 -2.9070904 -0.7009716 7.3747373 11.933217 6.2847056 0.110021636 1.4401944 -1.2050493 2.6217158 8.882795 5.2107363 -1.0621285 -6.709324 -1.7596059 -1.5734679 6.480677 -4.039909 -0.20812422 8.471751 -2.8847685 -2.021784 0.31546307 -3.3031046 11.826791 -7.63116 -8.853678 -8.271335 6.305288 0.570655 5.0101247 1.134666 4.3012795 0.305558 0.5871719 -0.8861383 -0.6693787 9.251131 -0.18078367 -13.408087 -9.107789 -0.8845803 0.23423482 -2.104718 -1.6413449 9.555917 -1.3988918 -1.3688577 -5.276984 -3.0009744 -2.2055008 6.0463047 3.5451062 -4.8451495 5.9411263 4.4714355 6.9152656 1.2524107 -13.486983 -4.3033967 3.9059863 -7.097344 -6.334875 2.354841 -0.5659746 3.137959 -4.031186 7.485793 2.8027635 8.614049 -5.0305037 1.2789142 3.727711 0.65266925 -1.1463045 14.632709 13.494079 -3.16897 -8.343539 4.1122646 5.4315553 0.49359655 -1.8139522 0.90457106 0.9448794 8.178362 -9.7246065 -4.9616504 -2.809787 9.805877 0.71749014 7.15949 -11.457772 18.072788 -3.6342757 1.0190806 -16.805452 -4.135507 -3.4570067 9.637824 6.9684434	Alpha-D-Kdo-5P-(2->6)-beta-D-GlcNAc is an amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage. It is an amino disaccharide and a glucosamine oligosaccharide.
72193780	9.946093 26.83495 6.1637673 -12.050167 5.8950906 -28.591375 -8.914828 16.430534 -4.0895505 19.984547 27.700668 -19.308247 4.8932657 9.675808 7.74526 -11.040626 12.236256 6.591734 -43.362473 15.676316 -19.082512 -17.67004 -17.225248 -26.25621 -21.23562 12.711339 6.2170916 29.568583 -12.4328985 -18.922989 0.47476536 -4.60757 0.024996072 19.521612 32.93725 15.076113 3.3224533 28.166311 -0.03678433 8.053201 -8.990901 -9.9008465 -7.6514654 -9.505536 -26.646801 3.1499193 6.3030515 1.9107559 -4.965796 13.4716835 27.965357 5.4248176 19.047432 16.51586 20.055452 -12.326791 0.35891306 0.5540415 -6.6798816 -17.601427 4.2533712 -21.080307 9.694928 29.442005 -0.5544527 0.58140284 6.433015 1.1911447 10.461477 -6.7712116 4.658049 4.061851 -24.90611 11.862488 -1.87376 7.1174874 -20.606016 18.438232 10.442408 8.629241 -13.100602 -7.530969 2.420044 20.507145 3.6847053 -3.1641216 10.270678 5.353513 27.278997 -19.826807 -1.6259054 2.0432954 16.795458 0.13603455 -8.211346 -3.0992255 13.3945875 -2.0884523 8.823141 8.801547 14.698149 11.2298155 -17.018698 -2.309595 -8.859637 4.720555 2.1992297 1.0927895 12.835471 28.990105 -22.304573 -1.1962037 -23.3504 -8.351837 12.691021 -1.2041242 -11.695121 10.23735 20.386097 23.524185 31.906784 -0.2609243 -20.569885 0.6477509 20.650486 -41.381165 36.741005 28.27166 -9.245738 31.337801 23.018417 -8.513592 -21.794373 21.846846 34.59471 -4.905343 12.200781 0.29594177 37.549767 20.642765 -4.762857 -4.4668975 8.056706 20.27106 35.281853 -38.409424 -11.746187 36.52992 -32.33248 2.161052 14.878004 -1.850796 -32.32211 6.9290586 -10.834311 7.887294 18.557192 29.12531 38.433197 -15.321526 -24.272612 7.2482657 -23.525896 -14.799534 19.066732 -8.608937 31.213614 23.102417 -18.541563 3.8837612 7.3736386 19.357973 10.782386 -2.7428164 0.70165986 -3.8464332 35.884495 10.979598 -10.577004 -9.624919 1.4451405 0.123161584 -10.640232 -2.1522126 23.028051 4.771721 -5.287096 -6.6696215 7.1002245 5.4771595 16.240267 22.457537 3.863329 -6.6994715 -1.183332 14.07947 8.845081 0.43677086 4.3345265 1.5605526 -8.309505 -8.144543 14.717586 14.754406 6.275282 -3.4120543 3.1179893 -8.876419 14.177051 9.374596 -0.9097403 7.54391 8.815571 -7.225363 4.9991417 7.493468 -4.774748 1.6142948 18.814148 -6.395308 -7.9995313 2.085623 -14.501138 11.985743 -33.268238 -3.8796406 -14.4066925 -1.0697724 -2.8662517 4.596593 4.1741223 14.232754 -8.080028 -10.291964 0.9523525 1.5774589 27.874617 -7.0876503 -11.737105 -10.77025 2.518063 -2.1183019 0.98650974 -7.6284385 11.256035 4.5208006 -0.4899336 -9.110943 -8.11834 13.025743 22.329473 8.497457 4.281433 3.2767496 1.8299615 2.1424577 14.282314 -24.694935 -14.682429 -8.694792 0.7646374 -13.859046 -9.111993 -6.826189 9.123128 -1.9210975 15.980118 -2.1526678 17.469713 -8.912597 -5.928155 2.4251192 11.7149725 -0.20765778 17.902153 20.152718 -4.841309 -11.225576 9.341807 -3.360784 -5.8954377 0.020957127 -12.590992 2.195756 19.325798 -0.7811388 1.74907 -11.312206 15.80551 3.9571338 17.906761 -2.3657057 18.979303 -6.0235224 7.440605 -17.611826 1.6643106 9.432402 6.980519 8.879924	(2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-).
6731	-1.9796752 7.333463 -3.9631078 -2.5966835 0.11313963 -5.904543 -7.6503797 3.656638 -3.5934105 3.2417097 4.7084255 -5.9377723 1.0398691 7.7702675 2.7562308 -3.1650057 2.3253534 2.4063675 -9.250778 3.1280098 -3.9122083 -1.2882173 0.12643178 -5.459197 0.47272536 -1.4089044 -1.9537973 6.203616 -1.2851841 -4.899568 -1.8157129 -0.70851135 2.85499 3.3130343 0.20158403 3.63923 2.084896 1.3820852 -0.1407121 -0.482257 -1.7902571 3.9050775 2.4908252 -4.8835816 -2.5920372 -3.877037 7.51472 -3.770046 -1.5180559 2.1197548 6.8633027 -0.2537672 2.7103086 3.460619 -3.0078316 -0.99785244 -4.628616 -6.6468153 -5.9022903 1.052242 -1.7619841 2.0020714 -2.258336 1.0132084 -2.3040833 1.5808085 -0.5078898 2.6135495 -2.3236213 4.0498 -0.32315004 2.9643338 -1.7785175 0.4405371 -0.81238157 -2.0451312 -5.136422 6.8934445 6.980567 7.9646006 2.6536264 -4.1880584 2.674559 0.026209295 -3.6564102 -0.2382099 1.9858558 -2.6729894 6.4939356 -4.2649927 -1.7602807 -6.954114 -1.1237352 0.59447193 -0.002678059 1.2416244 -0.28516617 -0.31894797 -5.720007 -0.27270496 -4.731457 -5.0020847 -5.8963947 -1.7535853 5.581803 0.9897004 0.68542445 -5.121366 0.6177353 1.7017277 -2.7341912 -4.8180966 -4.4218955 -3.7578332 7.65409 -3.8118458 5.0621467 0.7339428 1.2732384 5.8051844 1.5420294 -1.9913578 -6.3230777 -2.3247921 9.261432 -5.577117 5.2977233 5.225751 0.69383025 1.4676541 5.8705716 0.33169648 -7.8222423 0.7037203 8.092304 4.351191 -1.2839999 -4.9608274 -0.7787405 6.5197916 -2.3406975 -1.5336848 -1.8857611 5.128898 9.42218 -3.6968117 -1.9806265 1.295661 -7.2475057 1.0101656 10.837552 -5.320261 -14.147185 1.8113357 -2.469393 -1.8501563 3.9145598 -0.7133368 -0.9498024 -9.176038 0.26510715 -0.54087645 -5.6953616 -1.8282912 5.548275 -3.4931922 10.533749 3.599997 -3.793967 -4.675958 -1.202058 -3.1179576 7.060405 -1.4757776 3.7028892 -4.894779 4.0340886 -1.0979097 -4.4378605 2.6104217 7.820738 -0.78146696 -5.780802 -2.4845064 3.507807 -0.4859016 -7.648315 4.146591 -2.424217 -1.542956 7.0675397 -2.5872083 -0.9903481 -2.2095568 -6.129321 -3.148179 3.614293 -1.3787842 -2.012988 -0.5892179 2.0114882 -11.755772 0.8048831 3.827009 1.9040341 2.8502328 0.8097431 -3.766821 8.09912 2.6764572 -0.68857366 9.722591 3.4624603 3.855231 5.625763 2.968093 -1.679541 3.7844884 -2.0109532 -3.1543365 2.5551167 -12.060824 -6.0690346 -3.5372984 -8.235242 0.31955415 8.278934 -4.7150817 2.4702563 -5.0730686 2.469038 9.999574 3.8906002 -3.5313754 -3.5261266 0.41445637 -2.3983665 0.12549844 3.2597134 -1.8254595 -0.6879213 -7.7979484 -5.439553 0.3312334 -1.557123 -4.107648 4.911023 0.76010776 -4.1136684 1.4740447 3.0876098 6.4055 3.7861824 -1.4770949 -4.3273926 0.5926192 4.5573597 -4.3696256 0.99090064 -7.2154384 -1.6060913 -3.7009418 -7.4787025 4.721317 -7.5254636 -1.0946338 -3.1183586 1.5024896 0.13514027 4.939649 2.8581889 -1.566826 1.8066138 9.237541 11.163327 -4.310511 4.831046 5.1162405 0.28340638 -2.0039904 -7.8954597 -9.587997 -4.2812634 8.513723 2.5705764 -3.1167889 4.1788445 -1.3159368 5.4483147 -0.7287055 -0.439842 1.3645711 7.0110993 -2.3574247 2.3511872 -4.224585 3.1158957 1.0701878 -0.13607821 5.2852383	Quinoline yellow is a quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2. It has a role as a dye. It is a member of quinolines, a beta-diketone and an aromatic ketone.
16118	-1.0600059 0.51722467 -2.0123806 -1.5420458 0.7326369 -4.167103 -0.8638964 2.7977726 -1.8346124 2.048548 2.970049 -5.839291 -0.9080663 0.13813753 0.2133688 -3.3633845 -1.6498145 -0.87357235 -5.504454 2.6447535 -4.321689 -2.2388954 -2.4499533 -3.07397 -0.33298698 1.4012264 0.7405998 1.3475336 -3.293775 -3.2645695 -0.68267655 -0.96765023 0.29484522 4.0694103 1.6116816 2.3729677 -1.4075725 3.3125784 -0.36732352 2.0932066 -1.2736366 -0.40547818 -0.12849553 0.9468942 -4.56761 1.0141995 0.99215454 -0.32999915 -2.4267237 3.3165207 1.5595372 1.2705584 0.98166084 1.7638268 0.53235066 0.49874115 -0.6146308 0.20974118 -0.75992286 -2.377544 0.71989894 -1.8951849 2.6980984 1.9843028 -3.6256118 1.7131284 1.776223 1.3586749 -0.15600337 1.1402558 1.9127241 0.768298 -2.5569189 -0.031181265 -2.028134 -1.604683 -1.8614935 1.7264327 1.5536624 4.479684 -1.8710632 -1.6139885 -1.7125987 3.1842594 1.049051 -1.941026 -1.4074647 2.4230423 3.0190306 0.7365613 -0.6224546 -0.023393497 -1.210947 2.0705998 -0.48443165 1.2289373 1.6311452 -2.1840727 -1.5864061 2.0271065 -0.6941553 1.7927717 -2.4173577 0.4487293 -0.7211225 -0.28607258 -0.82268846 -0.26473194 -0.21081738 1.6173378 -4.0958786 -0.25296393 -1.9658816 -0.8414617 0.5425092 -0.32354957 2.214665 2.1648452 -0.37675613 5.467034 1.8973293 0.079291224 -2.5200927 -1.2414964 0.67463493 -1.9873363 4.82954 2.4009602 -0.3967519 0.8665802 5.110245 -0.88587034 -1.2585979 2.6601944 2.0875788 -1.5015466 0.39829916 0.19320458 4.8501377 0.4576803 -2.362606 0.068200044 1.5728328 1.7423987 5.3670115 -3.281219 -3.1628816 3.350583 -1.7452128 0.27180424 1.8508418 -1.7602257 -0.25649655 0.22135693 0.3020164 0.719727 2.843173 1.3976228 2.5980716 -0.028659813 -2.279158 -0.4315565 -2.1625037 -0.9855623 1.4463757 -2.9569912 3.9465966 1.9930681 -1.8867484 -0.16865516 0.92815554 1.8917184 1.1707302 0.08370545 -0.48965862 -0.2788922 5.946074 3.3092582 -3.931933 -5.280962 2.7065225 0.8790148 -2.7409158 0.039378773 3.155217 3.4268358 -1.1964527 -0.16745147 2.0493412 1.8165985 4.1058846 3.872246 1.2000641 -0.9221198 -1.2851579 -0.059186757 1.1406789 1.6181469 0.9976447 -1.0971978 -2.6850622 -2.8149538 1.7103533 2.2827291 0.55668515 0.47105986 1.2208796 0.06780238 2.0958827 2.1276085 -1.1144308 1.2108529 -0.40578023 0.1116202 2.3175209 0.92167866 -2.0281105 -0.17330807 0.24556752 -0.61591095 -1.8336246 0.6402608 -3.3294182 1.1041964 -4.191246 -0.74657476 -2.3821793 1.2264829 -1.280667 3.2626486 -0.6626494 3.8802238 -2.6287036 -0.8031485 0.9864449 0.9196186 2.2483296 0.15904436 -1.3160446 -1.2464073 0.66497743 -0.7500931 -0.48070827 0.03077352 -0.9511106 -0.55244744 2.223258 -1.6976547 -2.7800403 0.5968125 2.4897683 1.8367566 1.1080257 2.024259 -2.614112 0.059363756 2.2020833 -3.1044068 0.55187774 -0.56120163 0.9319815 -2.7811868 0.1355418 0.31861597 1.2158418 -0.47996792 2.9045289 1.7400575 2.5425024 -0.025674626 -1.2834754 -1.3763894 1.1270651 3.0978663 3.9618526 -0.48219946 -0.62621725 -0.3278225 0.61614 -1.9957039 -3.2465627 -1.2640765 -0.2641034 1.0831212 4.8947105 -2.210302 1.0804732 1.1013031 3.4707909 0.84158194 5.5929174 -2.1476536 2.45798 -2.2343829 -1.2223927 -3.5107198 -0.5951437 1.2723196 3.5844529 1.6078007	Methionine sulfoximine is a non-proteinogenic alpha-amino acid that is the sulfoximine derivative of methionine. It is a methionine derivative, a sulfoximide and a non-proteinogenic alpha-amino acid.
45266903	-0.968194 5.0974927 -3.27512 -5.475624 -0.68768185 -4.804723 -4.261896 5.9494224 -2.7322419 1.7498724 3.9443846 -6.5889254 1.1166954 4.811699 0.60877204 -5.600347 4.4734063 1.893944 -8.125172 4.3406367 -4.29696 -2.8010838 -2.4676797 -6.2872453 0.11902494 -0.46330616 1.9047803 5.9356008 -4.200801 -7.915715 -1.5959185 -3.0829697 2.4730763 5.7823863 0.7587811 5.993991 2.7664306 4.23759 -0.9195744 3.9952888 -2.4116716 1.5090936 2.632081 -3.514283 -7.0372567 0.2117635 4.7646003 -1.4939736 -0.56357706 2.5538886 6.860747 0.99654853 3.4634447 5.0744176 -1.5448073 -2.3345275 -0.46443295 -4.1096244 -3.7447956 -2.5108047 2.1513443 -2.3928304 1.5378982 3.9991543 -2.2670715 2.5838397 -0.23603836 1.9489367 -0.16553354 2.3351257 1.7308655 2.3680215 -4.641454 0.35282928 -2.9084263 -2.49163 -2.9509592 3.960334 5.3559613 7.3109655 -1.2410347 -5.084691 0.09142118 5.0651026 -0.9471774 -1.428988 1.4917434 0.4527429 7.9389415 -4.4317946 -2.478515 -0.79856557 1.6942425 3.22032 -0.25566202 3.6469193 1.0341065 -0.011103965 -4.146506 1.9352297 -1.4994394 -2.6136558 -5.846714 -0.99206895 -0.51136154 0.7459054 0.79092896 -3.7647874 -0.22182927 4.401925 -2.6651585 -1.829433 -5.924729 -2.958431 3.638352 -3.0416965 3.1429417 3.2451162 0.669749 6.81998 2.5382085 -1.7914176 -4.551202 -0.4888291 5.9069285 -6.620951 7.404201 5.863751 1.2551973 3.7564425 7.633478 -0.4225118 -7.7214146 3.777625 7.3232408 0.22093508 -0.33995736 -1.4674222 7.000149 5.8003426 -2.0226045 -0.45521182 -0.20217122 4.3462944 10.791205 -8.3423195 -4.5974464 6.2048564 -6.2064443 1.0218399 7.529001 -4.913463 -11.616361 1.8868517 -2.5096552 -1.9497232 4.800814 3.707811 5.83138 -5.875926 -6.156035 -0.29365075 -8.793625 -4.2036715 3.945395 -5.601395 11.125006 5.9305887 -5.404151 -1.6115005 0.8052712 0.40170652 6.5216503 0.3884578 1.6071913 -3.5877833 7.1491823 3.9539824 -7.2408123 -2.6065996 7.955517 -0.80837464 -4.351763 1.5005887 5.1853943 0.9734146 -6.587727 5.047636 -1.8870695 2.691343 8.510514 1.8564614 -0.24389808 -3.184403 -3.9860868 -1.3613235 1.5235032 1.3767533 1.1612711 -0.118335806 -1.2657659 -7.152704 1.2612115 3.3945365 -1.5460231 0.3883832 3.4811728 -2.2866824 5.2961607 3.376541 0.7827789 6.064167 2.415889 2.1014051 4.714212 0.36732158 -4.815835 0.7886663 0.31293362 -2.0370257 1.3994596 -3.9360838 -7.349936 -0.4715709 -9.732151 1.4020634 3.8245113 -1.1551224 -2.09233 -1.6006972 0.9638036 6.059271 -1.6481433 -3.506485 -1.0843387 0.1833422 1.5735277 0.491351 -0.35964942 -0.6197616 0.61466527 -5.19878 -4.5750356 -0.57286716 0.70114106 -2.5576475 3.9649973 -0.3326747 -5.7277746 2.9355488 5.831587 5.6287017 3.1825328 -1.4850178 -4.7435555 -0.8671541 6.10929 -3.6350846 -0.45551094 -6.7189107 0.4540153 -5.284926 -4.94006 1.8682692 -3.924459 0.15096816 -0.6623932 0.5718496 2.6039486 1.0617641 1.2163271 -1.9825222 3.5611305 7.866252 7.0242395 -1.5946822 0.28374752 2.713001 -1.326457 -2.038727 -8.640362 -2.187139 -3.239589 3.4453685 5.195422 -1.4829 2.2650173 0.08156612 4.8985558 0.15220827 5.8582573 -1.1058729 8.543501 -3.5516086 0.71771264 -7.415341 2.135476 2.2113092 3.0150955 4.358707	4-(5-carboxypentanamido)antipyrine is a dicarboxylic acid monoamide that is the N-antipyrinyl derivative of adipamic acid. It is a monocarboxylic acid, a dicarboxylic acid monoamide and a pyrazolone. It derives from an antipyrine and an adipamic acid.
91847271	-1.9641955 7.2258544 3.7767773 -0.8241373 -0.15036334 -21.616505 1.9396855 -0.35063103 13.447076 5.825814 -0.30924878 -5.206559 -10.497938 8.628406 5.4220166 -1.6948006 6.964972 -9.947188 -27.48232 12.986604 -6.9640923 -18.348253 -12.996082 -5.399627 -10.306203 2.355878 2.5651598 8.216528 2.0902772 -6.925207 3.1368566 -1.8022414 3.104063 9.920013 19.75314 0.10293293 -6.0598164 11.3933935 1.8517265 -0.54508436 -13.041763 5.3778553 -1.0055798 1.3118664 -3.0187218 -0.54344934 -0.66548103 7.177648 -0.80967027 23.01749 7.8235703 -5.064607 11.429493 1.0117611 17.04966 0.39947104 -4.636196 11.413315 -4.6676445 -1.8791876 5.2371116 -7.5566278 1.2965795 7.909991 -7.262328 -0.7790903 5.162181 5.5303297 -0.39421257 -9.556558 0.4810733 5.4660654 -12.868589 5.1401777 0.56552064 -7.7392983 -19.910326 13.150825 0.058853686 3.3074152 -12.090979 -8.445198 -5.2799616 3.8119545 6.3332777 -3.895829 10.34922 1.6278092 9.714638 -4.28629 -1.6084399 0.019647192 -0.4247428 3.949235 -2.5531542 -4.5718374 9.53341 2.4986567 0.6941235 -5.5475416 10.877628 -2.0028179 -15.362603 -1.1390836 11.593909 5.422196 -2.7218883 0.25692374 0.9595362 6.7683287 -9.402505 6.2150984 5.0621104 -2.1201553 16.726463 -11.432304 -4.2941384 6.162775 11.944603 8.642606 10.149446 3.5149047 -13.025347 -4.572797 8.117358 -22.780931 18.911266 8.882366 -14.7427845 9.227111 0.18912329 5.36167 -16.121029 19.458393 23.987427 4.8106766 6.248775 -3.1886592 17.246628 16.524054 -8.843786 -0.40954387 3.5111463 5.1098323 23.972038 -7.6467943 -9.368093 19.027122 -14.723828 2.74055 9.346887 5.32504 -11.467685 4.0743794 0.15890832 5.7808604 21.20443 11.524304 22.005995 -5.8792763 -21.892668 0.7268202 -10.738945 -0.5815211 5.054882 -2.9916823 31.195484 9.737576 -13.404695 -0.7013216 9.255183 12.812981 8.478703 -1.7154639 -3.9136617 0.5251457 15.0779295 14.967814 -3.1691191 -1.4033341 -11.251832 2.5706537 -11.421451 0.68941706 1.2614899 -4.419474 2.905263 -9.7543 4.0434465 -0.9392265 7.6237736 6.273884 2.9045367 6.6945233 1.4552244 8.69815 2.0543501 1.1963644 2.584183 3.6538613 1.5881085 -1.3992059 6.664599 15.368169 6.651998 -0.26772028 -2.054723 0.108858824 -0.57734144 8.899831 3.2099724 -2.8297558 -9.217987 -4.3241873 -5.855522 9.946968 -1.3627546 -0.26736733 4.2081637 -6.887081 -2.4153292 -1.4581332 -1.1349214 11.1471405 -4.850422 -11.111621 -11.393972 3.6732638 5.151509 4.7225037 0.91225755 2.4617467 3.56141 2.0070333 -3.1152651 1.7223092 12.197146 -1.0016004 -15.1506605 -7.879056 -4.272194 -1.7083749 -1.2851517 -1.5755426 9.177231 2.672581 2.342676 -7.3456354 -3.2415586 -3.8401697 4.8470874 4.034376 -7.400219 6.2445483 7.34916 9.568391 0.94713336 -16.61383 -6.9021764 4.546576 -8.982904 -6.65609 1.6245458 -1.28625 1.4959471 -4.620242 7.816213 5.4138694 11.99679 -1.6419905 1.2789623 0.29294935 1.8676097 0.2760094 17.344435 14.484827 -1.455922 -7.865942 7.3359375 7.12481 -0.2180453 -4.1209145 3.2606497 1.0666316 9.759875 -11.599215 -7.414641 -5.101698 13.995103 3.7420428 4.9003224 -7.889846 20.627937 -1.8658361 3.8720562 -18.205236 -2.488616 -4.0503845 8.650751 5.096944	Alpha-L-Fucp-(1->2)-3-deoxy-beta-D-xylo-hexopyranosyl-(1->3)-beta-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-deoxy-beta-D-xylo-hexopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.
25244163	4.3834515 12.871133 -1.1402334 0.23987326 0.3902415 -15.222486 1.3184389 8.528654 12.939544 2.976734 5.416572 -6.901171 -4.648096 15.430378 2.2344074 -3.4031537 6.306438 -1.4441538 -24.055702 10.893475 -9.541561 -15.297535 -10.842134 -3.568713 -10.493029 0.8201797 -0.6442981 10.417748 -2.0433838 -9.198846 -0.24079964 -1.0534328 4.0115404 9.105515 15.933629 3.3464088 1.1458786 8.247627 -4.3803763 -2.3767443 -7.184204 5.671357 0.502258 -6.4607973 -6.7984977 0.8190644 4.186301 1.2587215 0.6918802 5.7579746 12.920411 -5.799649 8.256383 4.593134 11.04876 -4.1279774 -4.289283 -2.2233856 -9.05149 -2.1460342 3.7344239 -2.8949082 2.1069012 7.1357684 -4.8433 0.80170906 3.7243657 7.031272 4.2203755 -5.0055747 1.6826218 4.809574 -11.804935 3.4672074 0.45873028 -3.3868601 -15.077599 9.747257 5.3392453 5.681239 -6.0285687 -9.439781 1.3935949 2.4998205 -1.6729153 -2.478542 11.734142 3.4306784 9.477168 -7.369959 -3.002077 1.0543668 2.1847708 1.4364316 -7.59345 1.7985451 10.438967 0.20337948 3.25334 -2.6191666 5.0745683 -0.40304765 -13.556468 -1.4622499 7.5535197 -0.24925235 1.7593665 -5.1086497 1.5099299 9.511024 -10.183054 -1.4863063 0.067560434 -1.1807821 14.530565 -3.2362773 -0.7601261 -1.8294685 10.812308 6.0609355 11.211679 -0.49035823 -18.13792 -3.9310594 8.78459 -18.035913 18.235693 8.458572 -3.7864752 11.60341 5.475938 3.1430488 -15.585804 12.765206 22.091623 3.5718353 12.871052 1.0019728 13.071098 16.502615 0.13878343 -3.6244748 -1.8260157 6.3558598 19.996187 -5.879657 -3.5621302 18.370028 -12.206054 -0.08779959 10.424921 4.3249693 -20.665276 -1.5211325 -1.26954 3.267268 16.142519 10.494829 11.063419 -7.354868 -10.759082 2.1996615 -17.463682 -1.8720292 4.488462 -8.632537 22.113998 7.654674 -13.672958 -3.7658765 7.364289 8.975603 8.942188 -5.0547757 -2.33021 -4.32625 13.951201 8.835038 6.4505777 4.9399486 -5.69931 2.5866265 -7.495207 -1.8385211 2.9870768 -5.590182 0.3141418 -2.507346 1.8912606 -3.4889896 6.9740143 7.8190107 2.8077419 0.6533904 -4.025243 5.2472944 2.2545576 -4.204636 -4.881125 2.1384902 -4.443393 -7.356363 5.950914 12.149635 7.212841 5.615663 0.29801837 -4.320418 5.7330947 9.025469 4.4654713 0.187529 -4.9829435 2.790286 -4.109288 4.8086476 1.1052339 4.2539644 4.380338 -4.5468087 -4.4477277 -9.08771 -4.3454733 4.2796392 -6.3684387 -11.199373 -5.183913 -3.8765337 2.2282732 -4.2700324 0.92593473 6.4223075 3.0551307 1.2379727 -4.2876 -1.8706586 10.575254 -2.2392886 -4.7042294 -5.412607 0.37565508 -6.286801 -5.586499 -3.0700529 8.309211 -1.1207659 3.53577 -2.1059537 -0.9080807 -3.3497539 5.927676 5.181223 -0.40420687 3.024467 1.7878404 8.520397 0.888664 -13.58119 -4.0391498 1.1899232 -4.228093 -2.573402 -2.9096313 0.2889173 0.15749988 -4.1097293 2.560942 0.37719363 3.5705347 -0.90366244 3.253859 2.5197222 4.275563 -3.6536682 13.504688 7.403178 2.9931772 -8.498783 2.530846 3.723291 1.1836573 -8.477666 -5.4124494 2.76892 7.027035 -11.11074 -4.666599 -5.656088 8.247593 1.050919 0.5990675 -5.136043 16.170164 -5.76464 1.7983322 -11.28174 -4.408565 0.1956609 2.1214478 6.5623393	DTDP-4-dehydro-6-deoxy-alpha-D-glucose(2-) is dianion of dTDP-4-dehydro-6-deoxy-alpha-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is an intermediate in dTDP-rhamnose biosynthesis. It has a role as a human metabolite. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-alpha-D-glucose.
3033825	-1.4050766 4.252586 -4.8115 -1.1466335 -0.27568457 -2.6809604 -8.600408 0.24275696 -2.6529338 3.997921 2.5874097 -4.080518 2.5110083 5.1615686 0.41548988 -2.168269 5.390073 1.6498518 -11.175806 3.4132562 -0.22707719 -0.21493152 -2.3711941 -4.6475077 -2.1682448 -0.4109543 -1.4259427 5.6550236 -2.5098755 -6.7505565 -0.20199972 0.36551592 1.9085169 5.020009 4.794515 0.53933775 0.06740615 2.5872095 1.9251622 -3.224 -1.4320455 1.8115292 -0.75463575 -3.209709 -3.3918548 -4.19144 5.108289 -2.9009285 -2.6928372 0.84374523 7.2659183 -0.15156907 3.1406145 2.981757 -1.7343262 0.009513393 -1.2681246 -2.7309563 -3.5352492 -1.4342182 0.25514632 -0.48567113 -1.0016917 3.7832286 -1.5196493 2.7873416 1.4154782 2.2732043 -2.168792 3.5708494 0.9911796 4.39031 -5.3027577 -0.78697824 -4.5944815 -0.2013437 -5.2613473 2.5575798 5.909321 8.332697 -0.038252383 -3.0204198 -0.470554 8.234252 -2.2832963 -2.7627697 2.92942 -2.1766198 7.703689 -2.303282 -3.231254 -6.280175 -2.0565479 1.3491384 0.57756335 1.4934511 1.7212846 -2.618016 -3.574456 1.710351 1.4811852 -2.787055 -4.1699924 -1.365259 3.4892936 1.8191516 1.9432409 -3.2125437 -2.370637 6.220681 -4.026165 -1.6883438 -3.2029598 -4.3180723 4.9069223 -2.6929162 2.8125765 1.9025763 1.7444319 5.6020775 1.8536886 -5.1218476 -2.2063684 -1.604035 7.26185 -4.718936 8.357539 3.9365845 0.17164029 5.108567 4.687233 -2.4042556 -6.0211406 3.0470116 6.8779798 0.13753209 -1.2207553 -3.21439 2.998032 5.525296 -0.84099054 -0.9676821 3.5345263 2.9717379 5.9340105 -4.0126543 -5.57551 4.4725823 -8.217207 0.14801885 4.0885177 -3.7714097 -7.1796365 2.0491066 -0.02471751 -2.118771 2.312587 2.4242373 0.1760497 -4.455854 -1.4258542 0.33702588 -3.7773848 0.59364 3.4578655 -4.7450094 8.966935 4.642721 -1.3553028 -4.1071243 -3.4165406 0.53895473 5.5106473 -3.250944 3.2480636 -4.5694895 4.009848 -0.10193084 -4.9539876 0.2559744 4.748053 -0.25644773 -0.9328271 -3.0335898 3.7747095 -0.8355306 -6.9686313 3.008575 1.0192384 0.557308 10.582528 0.68088245 -1.3183008 -3.0131912 -3.492803 -1.1632794 2.710435 0.32050687 3.3302782 -0.81607074 2.802146 -7.519095 2.5892391 2.201623 1.1956716 1.1752175 -0.35820097 -2.318494 5.157553 1.0069927 -0.9466413 9.500699 3.8511546 1.1925056 7.1142225 4.840334 -1.8495927 5.822217 0.41454983 0.38924843 4.0520744 -7.8833084 -4.111416 -3.882282 -5.6055703 2.7258632 3.902251 -5.3774047 1.303009 -0.2220533 -1.3398595 7.086591 0.37156308 -2.2554677 -2.5066082 2.4049578 -1.6833737 0.23747604 1.2402618 -2.5854907 2.851874 -6.9416056 -2.6544092 -0.1572417 -2.624301 -2.619738 5.6500745 -1.1640446 -2.28505 2.0563674 2.2159932 4.179893 5.8643064 2.3764005 -2.3960512 2.5424309 5.3389482 -6.198409 1.8956327 -5.3867173 -3.2369323 -1.9662671 -6.750574 -0.4195161 -5.3127756 -1.7857075 1.3495239 3.277907 2.5295157 0.30890024 0.7168417 -1.139503 1.5087413 10.282085 8.089444 -5.6133733 2.2200806 6.97381 0.10576924 -2.4280088 -9.095766 -7.807526 -6.3521223 4.0256147 3.0411878 -2.4449406 -0.36418515 -2.074712 4.220177 0.63598156 1.9953941 1.0725332 7.18026 -1.3605988 1.283501 -5.5833774 1.5547116 3.140521 2.8567376 4.676716	Levosimendan is a hydrazone, a pyridazinone and a nitrile. It has a role as a vasodilator agent, an EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor, a cardiotonic drug and an anti-arrhythmia drug.
136574	0.41014752 2.353724 -0.25822017 -3.3494897 -0.50314415 -3.9842408 0.115554705 2.9792686 -3.0575142 1.437271 2.5926971 -5.7110524 0.72293705 -1.6235867 -1.2624819 -1.9026358 -0.57413983 1.1089808 -5.167283 1.4633832 -3.824935 -3.4522603 -0.16745433 -6.488415 -1.4057379 2.424005 0.61922556 2.9179263 -2.9838157 -3.944937 -0.5272877 -2.4193978 0.2760594 4.4950733 2.528697 3.9872456 -2.2408428 6.005958 -0.15451363 5.638616 -2.4784434 -1.9268625 -0.15705827 -1.1187177 -5.189929 0.60415 -0.70108455 1.7480975 -1.0833268 3.7397666 3.3905072 2.313177 1.1834888 3.3451438 2.9868488 -1.4967083 0.90474534 -0.0079039335 0.4930247 -1.51168 -1.0710648 -5.340583 1.7274549 6.306825 0.007384658 2.2377157 1.4349482 -0.36799926 1.636151 0.1387516 1.2888366 0.72868806 -3.1705368 1.3398218 -1.7367123 -1.1032505 -1.5097502 2.216203 0.18410641 1.756252 -3.8833113 -1.7334813 -0.15215008 4.2367325 1.7310143 -2.463147 -0.4070342 2.4893193 5.217487 -0.99035 0.84992015 1.8652756 1.212145 1.4791745 -0.20954931 1.1446664 0.49394345 -1.1008117 0.26703778 1.8353825 2.3752434 1.5280266 -3.1684496 -1.7202469 -3.5311632 1.4645135 -1.4917341 1.106158 -0.32972142 3.8182075 -1.8730656 0.19441015 -3.819539 -0.8967804 -0.22686128 -0.9372784 0.46388847 3.2536993 2.794261 4.4042664 3.5682678 1.8472617 -3.4580574 -1.5688218 0.9392697 -4.532551 4.9213123 5.820262 -0.71044195 1.3271399 5.4954157 -1.0944399 -3.7928452 2.8125136 4.28551 -0.18484569 0.9446767 1.3487738 8.695103 -0.67862546 -2.9432082 0.67340267 -0.081341326 3.00628 6.4168053 -7.263442 -3.0066047 4.1382384 -2.2312715 1.6956577 0.5158332 -1.1132019 -4.1752844 1.6363254 -0.52967995 1.2256087 4.9632897 3.9766455 5.793491 -0.06800447 -5.472788 1.0953631 -1.9120253 -3.6820986 1.5812786 -2.056665 5.556608 4.224648 -3.3726094 2.195922 1.1451886 4.524171 0.57742023 1.4147451 -1.2599593 -0.72336304 7.908042 4.250384 -5.9488 -6.7930517 2.194243 -1.0861783 -4.4119825 1.7489235 3.9698431 2.6866295 -2.245222 0.30711195 2.9227238 3.5697021 3.082193 5.9037733 0.58486366 -1.5184848 -0.7626015 0.32059786 1.9047495 2.995606 1.6634377 -0.5445702 -4.543062 -0.13716555 1.1174384 2.9259923 -0.6337679 -2.856389 1.7937956 0.30059594 1.679863 2.0903006 -0.9634704 -0.11678599 1.9283036 -3.000506 2.6817625 -0.3556972 -4.6707354 -1.8148022 4.914796 -1.4741259 -2.1386719 3.3172216 -3.8660066 3.2638016 -8.702278 0.9046956 -3.2076168 2.0090904 -3.6748672 3.1986575 0.65733254 2.0223446 -3.5385828 -2.1787565 0.57370865 0.59936213 4.2274575 -0.20600143 -2.645306 -0.050306447 -0.78830194 -0.38377702 0.71840215 -0.049680382 1.216552 -1.3364127 0.9370307 -1.4241451 -3.3659146 1.358534 4.247812 0.62770545 -1.7269725 1.9815497 -0.47908366 -1.1881504 3.4255314 -2.7384515 -1.8852748 -1.042916 0.74787813 -3.4587686 -0.5764873 -2.0941753 1.3927482 0.59678894 2.1797974 -2.7087297 3.6873791 -2.451335 -1.5832726 -1.4998374 1.6670167 2.834658 2.2203946 3.0532126 -2.3027258 -2.0869272 1.4964027 -2.1104088 -3.883412 -0.60478175 0.32001585 -0.36805493 4.4143796 0.6876973 1.3758448 -0.81154627 2.836146 1.8734455 5.883524 -0.7707692 3.4944866 -2.1733642 -0.14301968 -4.6025558 1.2926745 -0.9169083 3.377118 2.9588223	Heptylmalonic acid is a dicarboxylic acid that is malonic acid substituted with a heptyl group at position C-2. It has a role as a metabolite. It derives from a malonic acid.
6917655	8.424134 6.8462095 0.82608056 -6.6979833 -6.7294564 -9.646286 -8.107891 1.4120511 -2.9847965 9.248095 14.822132 -5.391769 5.242597 7.7587996 4.9582405 -6.09998 12.350955 0.86379725 -19.387812 6.0886455 -0.5141858 -12.701591 -7.5580277 -5.9830227 -11.590831 -0.1683912 6.686472 18.792149 -2.7199817 -9.307005 1.253736 -1.3959414 -2.8872101 5.884101 18.760445 3.5905442 1.3732233 5.4088645 2.9363782 -1.2368917 -0.13777843 4.271257 3.9646611 -4.2955546 -1.9293664 0.50241476 -1.3402909 -0.66918504 -2.4625545 2.8793879 8.971304 -1.8826097 3.3606713 3.8270123 1.8461654 3.3408065 -6.7534103 5.4255033 0.26165307 -4.059295 6.704719 -5.573892 -3.0090911 14.634318 -5.1798124 0.46217915 6.732262 2.7021606 8.842655 -8.603636 3.1444585 -0.57472163 -11.38393 0.04679309 0.24264394 -0.6729552 -11.806916 13.097503 3.7896125 8.9032345 -7.3449516 -0.5405055 -0.20838961 12.078353 2.764884 -5.547816 -4.402411 -6.0468335 11.327878 -3.1087854 3.5049312 1.0911944 3.9804304 2.1142435 -4.018346 1.6765122 1.7203553 -0.7528517 -3.357423 -3.5298452 5.364097 -6.811514 -8.879277 -1.9450256 2.3363588 9.01214 -2.3090956 -6.883688 0.43505934 5.9659367 -3.521865 1.0695132 -7.241421 -6.0438967 6.9178343 -4.5669527 -6.4384127 8.620989 8.352445 11.4969425 8.506345 -1.0615593 6.2337914 0.10486975 9.580965 -20.602625 14.244291 7.6341443 -6.5785108 10.197247 3.4674268 -0.014999345 -13.005566 10.697947 14.3389635 -0.72151923 2.6266866 1.3117914 15.398254 11.815409 -1.1138599 -0.46330297 0.7182178 4.1431255 7.7860866 -17.017979 -6.935025 8.239803 -7.1578736 -4.283379 -5.3941665 0.5907156 -9.937749 5.731299 7.4818487 -2.3923643 3.2273867 8.904612 15.978017 -6.129499 -15.449515 5.6251173 0.13108496 -5.5478163 2.486578 -0.9837994 12.675708 14.711003 -9.847507 -0.5951234 2.4437375 14.474367 -0.26863095 5.7543283 -7.3578243 1.2674341 9.436701 8.134708 -3.594951 -0.2045029 0.12412128 0.58048046 -13.913107 -2.2759576 4.4804864 1.9283695 -7.8919573 -0.048517525 0.5466474 0.821686 6.091979 8.498146 5.864689 -2.955427 9.073393 5.2991896 13.6538515 -2.1296778 6.5090733 6.4451346 3.7552965 3.9889011 2.024022 7.410921 2.039778 -1.4833252 7.40876 -6.024676 4.6694903 0.23558846 -0.72042996 0.6030771 2.112291 -10.161342 5.4485283 -0.7079853 3.945757 -5.6437807 4.267868 0.470298 2.3453326 4.9923515 -8.4612 4.3082848 -6.2232165 1.2759321 -7.909713 3.0857387 2.8289268 6.611818 4.2341824 4.3699255 3.120058 -2.4291537 1.185077 -1.6210177 1.9248143 -5.141185 -10.199171 -13.855502 -5.30135 0.51584643 -4.7017517 -2.6063478 -2.8726492 3.1256268 -3.6834295 1.176595 -6.6441975 -0.23764507 5.2998905 2.516475 -0.42792848 2.0941212 1.5712492 0.8959681 6.2204494 -3.7452397 -4.35938 -3.315119 -3.9269872 -6.967881 -4.246772 -1.8966528 -2.4699574 1.95274 8.917736 1.2861611 6.98251 -1.5338416 -2.7468545 -4.7780385 1.4361557 6.016984 4.235556 5.6001167 -1.3415389 4.8531704 1.0070937 -1.8021404 -14.011617 6.420417 -6.0313134 5.2825246 2.3203363 -1.7297963 -3.7680988 -1.6105927 9.44804 7.1255074 7.366691 -1.2179726 9.773327 1.8960898 -3.06856 -9.636503 -0.89277494 0.09572899 5.9198995 7.1283517	Fumagillin is a meroterpenoid resulting from the formal condensation of the hydroxy group of fumagillol with the carboxylic acid group of (all-E)-deca-2,4,6,8-tetraenedioic acid. Originally isolated from the fungus Aspergillus fumigatus, it is used for the control of Nosema infection in honey bees. It has a role as an angiogenesis inhibitor, an antibacterial drug, an antiprotozoal drug, a methionine aminopeptidase 2 inhibitor, an antimicrobial agent and a fungal metabolite. It is an organooxygen heterocyclic antibiotic, a meroterpenoid, a carboxylic ester, a dicarboxylic acid monoester, an antibiotic antifungal drug and a spiro-epoxide. It derives from a fumagillol and an (all-E)-deca-2,4,6,8-tetraenedioic acid.
86289189	9.506323 27.303658 5.7544994 -11.386654 5.851985 -28.148289 -8.796248 15.979905 -4.7312446 20.296417 27.50909 -19.457438 4.0654926 10.017116 7.625994 -10.945995 12.601395 6.559497 -43.377243 15.523665 -18.861141 -17.47203 -17.26869 -25.191803 -20.838556 12.85201 5.6787624 28.758038 -12.03502 -18.770435 0.3598876 -5.3972235 -0.29670078 19.187551 32.49945 15.04086 3.345537 28.520924 -0.07911848 8.467654 -9.288134 -10.276914 -7.4013033 -9.3285675 -27.440247 3.0049195 6.805746 2.2221944 -5.1543565 14.0225725 28.153503 5.9651384 19.849382 17.133572 20.388763 -12.041724 0.73700845 0.16021372 -7.085091 -17.534046 4.6667247 -22.295658 9.770874 29.662697 -0.75758845 0.15737021 6.7463903 1.042926 10.238989 -6.991928 4.72263 4.113683 -24.29196 11.464048 -1.324646 7.2419243 -19.82967 18.487316 10.18199 8.337505 -12.41262 -7.710114 2.6963747 20.820473 3.8697958 -2.9795241 10.917253 5.6144137 27.149637 -19.974699 -1.7313217 2.0496907 16.91761 -0.107593074 -8.214373 -2.4523768 13.347705 -1.5837137 8.86602 8.452556 14.402745 11.018915 -17.140285 -2.4404757 -9.710012 4.6397 1.7610242 1.5446244 13.1007595 29.385874 -22.297457 -1.477362 -23.255842 -7.95922 12.038104 -0.34184122 -11.50473 10.092009 20.221352 23.116436 32.169228 -0.14034371 -20.815908 0.77602756 21.066143 -41.311443 36.870056 28.483322 -9.080337 31.964102 23.532183 -8.323191 -21.450935 21.50463 34.90266 -4.8681006 12.053367 0.45580357 37.614357 20.567827 -4.9239125 -4.8771267 8.385343 20.558296 35.730305 -38.150013 -11.417498 36.594456 -32.431293 2.8162537 15.3023615 -1.9315102 -33.212765 6.753379 -11.174252 8.134323 19.01614 29.543495 38.715397 -15.186744 -24.641344 7.2559466 -23.754173 -14.691518 19.112032 -8.525149 31.077126 22.929413 -18.412415 4.2035074 7.2126565 18.760775 11.13756 -2.712654 1.3454597 -3.42091 36.271877 11.134687 -10.640858 -9.396892 1.48055 0.6181151 -10.384075 -2.0593047 23.688313 4.583585 -5.286151 -6.744217 7.6919312 5.841822 16.486004 22.640741 3.838838 -6.8094635 -1.6398276 13.955718 8.500816 1.4674668 4.2273684 1.3623946 -8.150689 -8.3186035 14.706348 14.582662 7.154036 -3.0684347 2.8734508 -9.041391 14.110826 9.586838 -0.5421676 7.645895 8.871504 -7.462389 5.141317 7.6083093 -4.3492346 1.0481708 19.122362 -6.7268147 -8.397752 2.0776494 -14.45557 11.7199335 -33.916637 -4.00551 -14.896683 -1.1217314 -3.4920242 4.326903 5.006995 13.744309 -8.193867 -10.746695 1.6372232 2.3871777 28.755844 -6.592376 -11.965152 -11.028516 2.7495003 -1.820387 0.9272534 -7.391079 11.181977 3.9095569 -0.55423355 -8.865681 -8.070065 13.235932 23.120129 8.95554 3.981274 2.9391747 2.5542731 1.9826852 14.427732 -23.912216 -15.7577 -9.107515 1.5630181 -14.012305 -8.873 -7.1024427 9.398519 -2.1113358 15.735071 -2.8203058 18.033937 -8.89401 -6.3419385 3.248547 11.794647 -0.1683574 18.24286 20.575228 -4.9214935 -11.268122 9.579469 -3.6024568 -5.9261866 0.17571391 -12.457358 2.5384572 20.020912 -0.44938704 1.7579558 -11.92325 16.238224 3.6377463 18.305075 -2.418283 19.835655 -6.029147 7.9570527 -17.851006 1.564982 9.313954 6.9815574 8.853416	(8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-).
5312122	-4.179049 7.8193684 -2.6811364 -3.915725 2.7794244 -9.047161 -10.704741 4.1051984 -10.155836 6.6388946 12.077937 -9.832659 3.217433 9.951977 7.852898 -4.294627 2.3486452 1.5782069 -16.246769 8.366058 -8.776351 -2.7147138 0.41776493 -12.673265 -0.67194706 0.9981649 -1.6544867 12.680535 -3.6711266 -9.160836 -1.1216174 -2.0804696 1.8171262 7.8563046 3.122016 7.405498 2.0178008 7.9882116 0.14421639 -1.3375621 -3.6088555 0.37545228 4.2488985 -5.8641424 -4.2685294 -3.3574395 11.91484 -7.923183 -2.2178736 5.0501566 9.163831 0.58407015 7.3377433 3.9720447 -2.441875 -0.8242368 -5.1788793 -6.1245337 -6.805157 -1.8174102 -4.6060553 1.5471126 -0.91679806 6.121237 -2.6342127 3.4247572 -0.96334034 -2.370205 -0.9852071 0.9893197 0.91424805 2.109741 -2.3617356 3.605406 -4.224948 -2.314227 -5.3629427 11.556685 11.943701 10.771767 3.3168678 -4.12506 1.371247 -0.5334214 -1.4246304 -1.4632645 0.5866649 -0.49989623 13.157542 -3.1284704 -1.0249552 -7.460883 0.40121087 0.7297164 1.1818924 1.0579528 0.8100909 -1.8727489 -6.56891 1.9287469 -3.8579335 -4.4036283 -8.311754 -1.6453934 2.0926206 4.527623 1.2796344 -7.6615 3.108591 4.827312 -8.736849 -5.3651485 -9.524671 -8.514384 7.047098 -2.843605 5.3527546 6.674016 -2.8132496 10.517351 5.4315076 -2.0225146 -5.9090843 -2.963663 11.925138 -12.903119 8.939275 8.136777 -0.25911152 4.8742404 11.4588 -3.5899017 -12.40745 5.44689 8.285625 5.176426 -1.1657987 -8.152686 3.6755388 5.286926 -6.3002253 2.6838686 0.53747714 2.130059 14.073942 -11.0253525 -3.5119066 5.3219934 -9.518829 2.1099641 13.710861 -10.051269 -13.274584 3.2782588 -3.156567 -0.415276 4.5192065 -1.2227442 4.714877 -9.382618 -3.4465492 -1.2069627 -8.136344 -2.086379 9.680965 -3.2608056 15.431999 10.235871 -5.82396 -0.9161842 2.7031465 0.5222774 9.306101 0.6248067 5.2995315 -6.248351 9.463939 0.04435198 -12.733579 -1.5779386 10.123883 1.9500504 -9.161706 -2.035979 5.9676275 1.788897 -10.277635 5.5866194 -3.3677156 -0.39666003 11.602603 0.37693313 0.48730558 -0.606563 -3.2810965 -3.080606 6.7989707 -0.48857018 -0.18920122 0.5248671 2.8130536 -15.366372 4.994765 3.811777 4.5043135 0.63687575 -0.08246586 -2.4402504 7.7952356 4.3448853 -5.323787 12.038283 7.0191994 -0.5616738 8.438438 1.9105744 -4.4499154 4.5538025 -0.51533055 -5.038655 2.614023 -11.546569 -11.621104 -1.138085 -10.788011 -0.034297407 8.352212 -2.9439335 3.2164028 -3.1946175 5.497205 15.105187 2.1551576 -3.5445156 -3.2268105 1.9549853 -2.4704728 0.27455693 -2.3719814 -0.14548565 -0.21588089 -6.5002794 -2.3185182 -0.10254905 -4.0767035 -1.3605548 6.5816426 -0.54804915 -8.894822 5.19262 2.6834188 6.902743 8.2658415 -0.0099633485 -6.78714 -3.3916643 6.748996 -6.4142337 -1.2235342 -9.5524645 0.17450169 -4.5022364 -6.816092 4.1884255 -6.901519 -1.3690697 0.101074874 1.3237306 2.6886933 8.015788 0.8963087 -4.574894 2.0025928 11.561418 16.456545 -5.5486865 3.0548143 7.738275 3.9607399 -3.5854542 -14.651325 -11.0907345 -8.653506 10.730342 6.8575425 -2.4907053 10.662148 -2.9766576 8.451274 2.3430624 3.1871102 2.1196632 9.8833 -4.132101 5.3837905 -5.911183 3.4750473 5.008387 4.9023733 6.160668	KN-93 is a sulfonamide resulting from the formal condensation of p-methoxybenzenesulfonic acid with the anilino nitrogen of 2-(aminomethyl)-N-(2-hydroxyethyl)aniline in which the hydrogens of the primary amino group have been replaced by methyl and p-chlorocinnamyl groups. KN-93 is a selective inhibitor of Ca(2+)/calmodulin-dependent protein kinase II. It has a role as an EC 2.7.11.17 (Ca(2+)/calmodulin-dependent protein kinase) inhibitor. It is a sulfonamide, a tertiary amino compound, a primary alcohol, a member of monochlorobenzenes and a monomethoxybenzene.
46173990	-1.4260668 6.412353 0.5679395 -0.60500175 -0.9787906 -14.164401 -1.8903004 -0.54544145 5.8441286 1.9984704 1.0109149 -5.417273 -4.295628 6.834027 4.4162426 0.28851852 5.2504625 -2.1903653 -14.814971 8.328204 -5.0332184 -8.633314 -4.2952704 -6.224189 -4.190854 2.2402928 0.20803395 6.082762 -1.1870518 -2.6453378 0.6933871 -0.5690702 4.9502873 7.273471 8.124912 2.1148884 -2.7429416 4.9947906 1.0764908 -0.10648596 -6.044606 2.7364695 -1.0759699 -2.362426 0.39685044 -1.3078554 2.5221071 1.8103919 0.44334626 11.568529 4.623331 -2.2244244 5.305982 2.248456 6.1770487 2.2660458 -3.8175228 3.3482618 -2.4490252 -1.5439016 0.14446786 -3.8272383 -0.9345103 3.9251776 -3.5682788 -1.8073678 1.9977323 4.2247643 -1.6403407 -2.4404979 2.352083 4.6201444 -4.679547 0.130534 0.25986582 -6.607539 -11.059173 9.85183 4.3896217 5.349906 -1.7353013 -6.225383 -2.511018 3.1955152 3.4994311 -2.22945 2.785688 0.26311377 7.724876 -4.111157 -0.8123297 -3.3305848 -1.8805792 2.4477658 -0.17578138 -0.17306066 3.304649 1.8847388 -3.0399144 -2.1068716 4.1279135 -5.3223524 -9.98871 -1.0072958 7.9480467 2.3336601 -1.883688 -1.8598588 0.99561155 2.7658167 -4.367574 0.7383134 1.497664 -1.2997072 10.696157 -7.196347 -1.0061657 2.0741422 6.0110264 6.7847056 6.951589 1.1933557 -8.840658 -3.5613112 7.6514378 -12.376523 11.363608 5.905256 -7.901178 5.5155044 0.9948819 1.5215809 -9.227904 6.352427 16.443743 5.3640556 3.1717937 -2.4217644 9.701095 9.971672 -6.186998 -1.6618521 2.0209699 4.306909 13.908364 -6.584071 -6.019979 7.76955 -7.6940193 3.4560437 7.5495973 -0.06474627 -10.939021 1.7943085 -1.3085353 4.0535913 12.9096365 4.0392904 8.6528 -5.915813 -10.370864 0.97446066 -6.0733385 -1.8707979 4.5655446 -3.6483257 18.333422 5.7988653 -5.531042 -2.6178787 1.8615131 5.4450264 6.8512015 -2.8291419 0.05581814 0.17644654 7.052845 8.379256 -3.327039 2.3340223 -2.9852028 -0.37356406 -9.60928 -2.0402997 3.6952317 -4.0854254 -0.8174757 -2.1922333 1.5918941 0.69566935 7.000277 3.306097 2.6434047 2.8388178 -3.9630582 4.294699 4.177269 -0.13124475 0.28926146 -0.6392689 2.0530443 -4.1108346 5.435573 8.268345 1.8351712 0.21913782 -1.4481237 -0.5399938 1.5265093 5.385544 1.2529624 2.365061 -3.1187623 -2.5263429 2.169155 4.0831175 -1.7574766 0.21337798 2.018542 -4.432826 1.8019234 -5.2146487 -2.856374 3.2105746 -5.432991 -7.5643816 -1.9157345 0.2517887 2.0216134 -0.7351664 2.1999593 5.4224925 2.3972774 -0.012473343 -2.4779968 1.0800315 4.959534 1.216931 -5.8045664 -3.250331 -1.1078513 -5.1533113 -3.589978 0.34905225 3.389091 -1.1235439 1.8600352 -2.2618685 -1.6624969 -0.5265815 4.067974 5.1203017 -2.795911 3.1266136 1.8662615 4.0570707 2.6201756 -10.066537 -2.183555 -0.8116023 -4.342967 -5.037127 -1.897234 1.7738292 -4.8000584 -2.7109325 3.7667515 1.5135472 5.3927736 1.2141527 1.1196861 -0.009430859 0.28021455 6.466652 10.501092 4.4594483 1.2557002 -1.3638598 1.9005485 0.6461877 -4.907885 -4.8865023 -1.3136574 1.7845932 7.616509 -7.863364 -2.194192 -1.4371608 9.866939 2.2192185 2.8101387 -3.655464 12.106176 -1.868285 2.0353022 -8.92767 0.9785579 -4.6328087 5.9212284 3.9199708	Cyclodopa 5-beta-D-glucoside is an indolyl carbohydrate that is cyclodopa in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucosyl residue. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite. It is a beta-D-glucoside, a member of phenols, an indolyl carbohydrate and an indolyl carboxylic acid. It derives from a leucodopachrome.
146355	1.0794111 6.2379923 0.9465044 -1.1805242 -0.62412286 -6.627942 0.53858244 2.7503705 0.7326031 2.7451148 3.3178673 -3.056161 -0.47559804 0.5034622 -0.39132264 -0.638597 1.4254818 0.31465513 -7.306937 3.7913609 -3.7733216 -5.205737 -3.9941401 -2.833417 -4.090092 1.0884744 1.1670158 3.3689342 -1.9357641 -2.4771304 -0.7223862 -0.97687656 0.20643093 2.4628983 4.0928383 3.3069801 -0.1578729 3.761079 -1.1385188 1.343987 -2.5064476 0.52662 -1.0816839 -2.3532505 -3.7183719 1.4611716 1.3276219 0.7570196 -1.2276938 1.8390356 4.1984677 0.6356923 1.9278497 1.9953114 3.730112 -0.71783453 -0.010464221 0.5769227 -1.9859271 -2.8393946 0.16376004 -3.4501662 3.361573 4.804801 -1.124485 1.0236884 1.6837906 -0.2694232 1.7818592 1.3034221 0.6626641 3.4043686 -3.6653962 1.730249 -0.37286398 0.01624915 -3.305691 2.2123637 0.23651648 1.7095199 -1.5803927 -2.4226184 -0.63489026 0.49410224 0.15397447 -1.63062 4.118999 2.1991577 4.85335 -1.0189332 -0.39392415 -0.790997 1.3895721 0.2780655 -0.82239676 1.7598696 3.458537 -0.9923524 0.5558459 0.527171 3.8598087 2.1978014 -4.0433455 -2.9556086 -1.3184851 -1.9932872 -1.3449033 1.423882 1.4512533 3.2773724 -2.3354995 -2.4288018 -1.7119936 0.33384043 3.2263856 -1.0494677 -1.6018549 0.480153 1.8346848 2.5042484 2.8893025 1.4132757 -6.9236836 0.10313819 1.1110477 -3.1238718 4.7092996 5.2080946 -0.7964055 3.069469 3.0530956 1.8576164 -4.4142327 3.7674017 6.3925066 0.086229645 2.5336633 0.26490274 7.5352387 1.8462367 -1.2120956 -0.090415105 -0.5292134 3.2997596 6.320937 -6.627433 -1.3513336 5.1784263 -3.2384326 1.9228162 3.0979671 0.890227 -5.5019464 -0.035672292 0.097367495 2.5845869 5.835739 5.1168356 5.291177 -1.5019101 -4.1511965 0.9512593 -3.9109406 -2.1253204 1.1277996 -1.8523152 7.058168 0.604383 -3.7711782 0.5872864 1.6114035 4.509663 2.9617696 -1.7237488 -1.8856634 -1.0765148 7.1345377 4.1221094 -0.49171248 -2.675966 -0.7357567 -0.7740712 -3.5511491 0.95712787 3.0064683 0.6584865 1.40437 -0.42190963 1.3900478 0.6121267 2.3514209 4.871146 1.7479563 -1.7967896 -0.5241341 2.368987 3.0288544 0.8751972 -2.232274 -0.85289323 -3.3196123 -0.78032684 3.7385345 2.721579 2.2476447 0.596495 -0.09245789 1.2670004 2.3513196 3.7711496 2.0765362 -0.4299324 -0.7397309 -0.9395428 -0.014169812 0.9335637 -2.555807 1.6079985 5.5167394 -0.7217651 -2.466455 0.7696838 -1.0001495 3.3058498 -3.9698617 -1.8115147 -2.1631556 2.3801258 -1.9022337 0.9807381 0.79345727 2.3294222 -2.0418437 0.23530364 -0.1839368 -1.5838176 2.8563375 -1.4135445 -2.7384057 -2.0036883 0.18331863 0.6215296 0.14476284 -1.0804753 4.234171 -0.81442827 -2.44444 -0.8708335 0.23931262 0.8158427 2.7375383 0.8250789 -0.22712979 0.9125485 0.25259313 -0.27274662 0.49155772 -4.3958826 -0.75802386 1.2793955 -0.41930974 -3.1293879 0.41605374 -1.0353932 2.1501226 -0.8740154 2.5473478 -0.86222047 1.702486 -4.0986514 -0.0409261 1.8225031 0.37620994 -2.6404777 5.3078637 5.382108 -1.6898327 -5.1999927 0.36864194 0.7173918 0.93063736 -0.9132365 -2.2143176 -0.047681436 3.5444338 -3.0426445 0.10589966 -0.24956113 2.8950436 0.35614118 2.848945 -2.3121395 3.6069489 -2.4709277 0.20711458 -3.3049197 -1.6029592 1.1042222 3.8497689 2.9083555	D-erythrulose 4-phosphate is a ketotetrose phosphate that is D-erythrulose carrying a phosphono substituent at position O-4. It has a role as a bacterial metabolite. It derives from a D-erythrulose. It is a conjugate acid of a D-erythrulose 4-phosphate(2-). It is an enantiomer of a L-erythrulose 4-phosphate.
191372	-0.4639514 5.3850546 -1.145677 -0.2802275 -0.21746734 -7.88889 -1.0712115 2.6759665 7.355647 0.42032948 2.49146 -5.997938 -2.1392827 11.339743 1.5502545 -1.9956236 4.175828 -2.3124638 -14.511228 6.968473 -3.2615147 -6.4793243 -5.2195644 -2.741643 -4.2568526 -1.0576493 -0.43780687 5.605293 -0.7535069 -5.383567 1.3836331 -0.47043544 3.0306125 5.190857 7.838895 2.0899642 -0.5498327 4.808946 -0.864279 -1.3949761 -1.5313386 3.188811 0.06948461 -2.986883 -2.4768622 -0.9561003 1.1217387 1.8369037 1.9469509 5.5876093 4.929267 -3.0220222 3.1850095 3.0951607 3.9368527 -2.1726494 -1.8837717 -1.9362988 -3.8886044 -1.3189853 0.0015657246 -1.3838695 1.273669 2.8616364 -4.145505 0.06252678 0.85047984 4.946347 0.8318883 -1.7998793 0.92521757 1.5312899 -3.9679098 0.7858316 -0.9886573 -2.5129392 -6.843013 6.2189803 2.901197 4.2609777 -3.137132 -5.1937237 1.2352464 3.3177009 -0.15525286 -1.4020598 4.8163943 1.7464155 4.982376 -4.6224866 -2.2904375 0.5532016 1.3451625 1.7362301 -1.379713 0.06816675 2.9059155 1.5365561 -0.47981635 -1.1678803 0.28923535 -1.8803742 -8.108704 -0.20085134 5.7508616 0.8739161 2.3748991 -2.238544 -0.2673705 4.1827345 -3.5903823 0.14569286 -0.24329561 -1.8739827 7.0059285 -3.5803998 0.5029068 0.77454484 5.0984244 4.686803 5.529038 0.6026487 -8.008242 -2.9073725 4.99848 -9.166089 9.585583 2.4064274 -2.3409684 5.987431 3.1807146 1.4425584 -7.966063 7.7662716 12.105931 2.3412747 5.144056 1.02307 7.9667263 10.041241 -1.3324087 -2.0764828 0.7390229 3.0077586 12.060309 -3.0809999 -3.252783 9.051289 -6.492949 0.02461759 5.331805 1.4450278 -11.520852 0.8485922 -1.2604439 1.8308499 8.840384 4.4006357 6.826248 -4.353673 -6.773945 -0.26546714 -8.9759865 -1.7567401 3.6366386 -5.0471935 13.804101 5.084317 -5.9128833 -1.3300617 3.2429209 2.6562817 5.8946795 -2.864249 0.23954722 -1.8644116 6.5552893 5.292596 1.0449139 2.559066 -2.165456 1.0650734 -2.8290982 -0.7979893 3.1450627 -4.1843815 -1.573 -0.7056768 1.0203055 -1.952535 5.032825 1.2432463 0.5429723 0.44488293 -1.75614 3.4636054 0.065769255 -2.9529898 -0.6624301 0.94072884 0.51279455 -3.381694 2.3043122 6.050008 2.9582374 2.0299292 0.89986634 -3.0657365 2.3838043 4.213405 2.191607 1.234049 -2.4186072 1.7238209 -0.7882063 3.1736596 0.054630607 3.3496845 0.31873944 -4.1344786 -1.4641578 -5.8723407 -2.9327798 1.8250241 -4.252868 -5.434034 -1.893285 -2.348114 1.8620669 -2.6892884 0.81679016 3.5526464 0.7863792 0.70751214 -3.1927538 -0.75845253 4.1591454 0.8816345 -3.393869 -1.9730589 0.39627147 -4.8662863 -3.9912405 -1.0137144 2.5308511 -0.6077514 2.9185886 -1.6687353 -2.306123 -0.91777587 2.8614154 3.6189818 0.15066218 1.2844776 0.9399471 3.868507 0.23357347 -7.5160046 -2.579492 -0.19867001 -3.0409045 -2.621401 -2.6256223 2.1217816 -2.00977 -1.7699939 1.5304698 1.0667126 0.9416615 -0.19616014 2.3341327 0.1682137 0.88457704 0.7665171 7.2874866 2.935864 2.3834422 -1.6609313 1.7776784 1.1747464 -2.3033588 -3.0888855 -2.67246 2.066486 4.5373836 -5.2741594 -2.7094643 -1.3978791 5.5710096 0.89323294 0.20875703 -2.3620622 10.943189 -3.474136 0.685601 -6.6223445 -1.9538443 -1.0455517 0.9062948 3.1284013	2'-O-methyl-5-methyluridine is a methyluridine that consists of uridine bearing two methyl substituents located at position C-5 on the uracil ring and position O-2' on the ribose ring.
179547	-2.0900044 3.5257094 -3.8514326 1.8447407 -1.7501441 -1.5906491 0.008848682 -0.38485724 2.2028422 -0.72013503 -1.082854 -2.5402384 -0.056446057 3.2223492 -0.8530602 0.31718445 1.1260587 2.053771 -4.513277 0.8472138 -1.2257012 -2.8046415 0.2417744 -1.1577067 -1.659514 -0.026890934 -0.31456238 1.1289444 -1.1851692 -1.8077354 -1.264658 -1.5991203 2.3104455 3.7824464 2.431398 2.2953205 -1.6781363 -0.54684585 -1.318076 0.5752159 1.2620919 0.78159976 -0.91604304 -1.7831919 -2.0647933 -1.2165537 -0.1281572 2.604031 0.21791947 0.8492515 1.957336 -0.4440682 1.2385422 1.9737153 -0.50204873 -0.8378642 -0.13248934 -1.4135439 -0.37933722 0.06947832 -0.4353131 1.2744321 -0.4762998 0.8438957 -2.2164166 -0.0651367 1.9744921 4.799326 -0.5511822 -0.8736039 0.13112864 1.8595762 -1.4296597 -1.9711074 1.3903229 -3.1978874 -2.682458 3.4426026 3.3700075 4.2743006 0.97895896 -3.4457436 1.3228544 3.3856354 -0.32802194 0.1594759 1.3221921 0.0856048 2.5345404 -2.53564 -0.9862119 -0.41436577 -0.016486347 1.0961902 -2.5242498 2.0860338 1.3561969 0.2476838 -1.3244632 -1.3634294 -1.4584103 -1.803563 -3.9808676 -0.89706236 4.971825 -0.6904909 1.2251289 -1.3676944 -0.96164715 2.9578645 -1.8344113 -2.3485444 -2.2126982 -0.64463276 3.1313944 -0.19175792 1.286246 -1.2079592 1.9647114 2.468801 1.6918638 -1.5521741 -5.8782167 -2.889391 3.6927128 -3.609188 5.67778 0.6075326 0.8113612 3.453193 2.5709867 -2.327005 -2.6216667 1.4526137 6.1597085 1.0589889 2.808033 -0.16016802 1.7729154 4.7698727 -0.39215595 -1.956636 -0.94487095 2.8460383 4.6303144 1.1765295 -1.9057666 3.0905485 -1.4651891 -1.3345267 1.8596119 0.8906729 -7.85224 -0.028557368 0.07652459 -1.8682935 5.482094 0.31451282 1.1848562 -3.3689952 -0.7287237 1.8799462 -5.267627 0.55083674 2.0163429 -2.186318 4.8533773 2.4151592 -3.274074 -3.5386362 -0.90416425 2.1966834 3.024378 -2.1054716 0.08772392 -1.76601 1.5641615 2.9594767 0.7911674 3.090355 -1.3044552 -1.3046238 -2.378245 -2.4921267 1.3605391 -3.2760444 -1.3553449 3.235662 2.6986494 -1.5832776 3.2813332 3.0340161 1.4351333 -0.8032578 -1.7627361 1.5178475 2.6265402 -0.56464195 -0.8450425 -0.17674151 -1.6568501 -3.714941 1.2759495 3.7112753 0.55791295 1.8991053 0.98894227 -2.997727 1.4794044 0.7894537 2.1642354 2.508391 2.0808487 -0.12115824 2.7757638 0.18457589 -0.0028112307 0.4337001 -1.3344518 -0.8312963 1.5470984 -4.8589315 -1.1766506 -0.47335508 -4.136408 -3.112855 1.1720637 -2.400632 -0.1523654 -2.2524118 0.12857819 2.3765004 2.106079 -0.45120364 -0.94819444 -0.88649356 2.0584528 -0.03313533 0.97351295 -1.3420681 0.3522358 -3.6618273 -2.5437624 0.5841806 -0.060243815 -2.3595524 1.6646165 0.69820505 0.13985348 -0.08925338 4.715832 1.4289358 -2.7489793 1.0491335 -1.5045829 1.9508054 2.4694612 -3.0598643 0.08453205 -0.9897687 -0.95186645 -2.6502478 -3.9865847 1.0590012 -2.8077586 -0.6870261 0.8052776 0.66943765 1.3622534 0.84918886 1.8207284 -1.0757179 -1.0340941 3.1094213 1.310674 -0.22784258 2.007267 1.0231792 0.0036946982 -2.639568 -4.1782527 -2.2769184 -1.3456167 2.0807261 3.5341928 -2.292445 -1.8863152 1.3713753 3.4817665 0.080960274 -0.81952226 -1.8347223 4.789833 -0.95756584 1.1959109 -2.1472023 3.0530066 -2.0220454 -0.26603603 1.2596726	Dialuric acid is a member of the class of barbiturates that is barbituric acid in which a hydrogen attached to a ring carbon is replaced by a hydroxy group. It derives from a barbituric acid. It is a conjugate acid of a dialurate.
6857592	0.4977283 2.2210505 -0.9927114 0.38917357 -4.0950117 -0.41322917 1.1640056 1.0371861 -0.4285516 1.9470755 3.1153736 -1.5286932 2.0879323 0.41245526 0.7414782 -2.94133 0.019775303 -1.0628477 -3.5424576 2.094491 -2.9976783 -1.3085474 -3.0830057 0.18270968 -3.6694078 0.45489433 -1.4287155 0.8542383 -0.735825 -2.8789742 -2.5391293 -0.81474215 0.90408283 3.1100967 2.652822 0.35715654 -0.015493626 -0.049328953 3.0939317 1.1777853 -1.5178419 -1.118757 0.58060616 -0.66505086 -1.5655541 1.1972018 2.3959465 -1.9126147 -4.193315 -2.2809172 3.943355 -0.71265125 1.0885569 2.0617251 2.5565608 2.7170038 -0.82082105 -0.6481893 -1.5342901 -0.08839479 1.9248962 -0.20047654 -0.8136947 1.0747038 -2.3002548 2.2549944 1.4903231 0.7831248 0.0768741 0.5173149 0.70096874 1.039217 -2.3019505 -0.63798857 -0.5526944 -0.51418954 -1.059828 0.056936994 1.0872589 2.059292 -0.9640207 -2.0917044 0.12834264 2.2812033 -0.59808874 -1.2664125 0.407099 0.70948595 1.7598058 0.16700147 -0.3944158 -1.0669825 -0.083356336 0.051109 -1.9291275 1.1228458 3.9003246 -2.0468843 -1.1739148 -0.13393119 2.179386 -0.5064559 -1.8947189 0.16362245 0.11066767 -0.92403126 0.9880594 0.14706808 -0.20321739 2.611907 -1.6175492 0.8887388 0.111419916 0.21573238 -0.62636536 2.6969972 -1.0691998 -2.6543965 2.006639 0.61117905 -0.0646627 -1.50504 -2.9421613 -1.0123682 -0.9074932 -1.3779877 2.2490845 1.0091312 0.5527289 1.071837 1.1847997 -1.10438 -2.0679595 0.20704985 2.0972543 -0.41765597 3.4486327 -0.56112987 2.9008005 0.35589632 0.85473925 1.1928132 1.090404 1.7271545 2.7771134 -1.1299379 -2.5701292 3.0580204 0.4905528 -1.3987219 0.5533082 -0.46228832 -1.9180939 -0.9087066 0.26311353 0.870238 1.9171242 1.1155514 -0.05924218 -0.05613549 0.4256147 1.0011115 -2.35594 1.8294027 0.6263607 -3.4344094 3.5608923 1.7606096 -2.8319554 0.49663174 0.668001 0.16600227 0.5198842 -0.3345897 1.296731 -0.3615277 2.6785812 0.7413611 1.345002 -0.13561624 -0.98055184 0.96685815 -1.2420291 -0.79498553 -0.8558789 1.1298946 -2.8506625 1.7949005 1.7224753 -0.51407653 3.0964556 3.3030713 1.5932121 -0.55019325 0.50876087 1.5589318 2.8060122 -0.6255275 1.2905235 -0.39302775 -1.5604997 -1.0759082 2.719771 3.254501 -0.11117324 0.16950455 0.3836618 -0.9261198 1.1695474 2.3790562 -0.46732304 2.1887875 1.2742413 0.7484606 2.835072 -0.37127432 -1.889055 1.7491204 1.8383878 2.8947833 1.9760528 -3.461177 -0.022089552 1.6632744 -2.7329595 -1.7635956 0.41924617 -2.0476294 0.166142 0.008055691 0.45797786 2.9356532 1.3322964 0.43066603 1.9846269 0.2582822 -0.5474389 0.34337503 0.64559126 -0.4868185 0.54201806 -2.3439384 -2.174499 0.56415683 -1.7157571 -1.6690464 1.9260244 0.30093804 -2.863151 -0.9836023 0.94682586 0.3069434 2.8265185 2.6141798 0.9322861 1.4965922 -0.41261473 -1.0095927 0.3648685 -0.75984573 0.057970524 0.44482028 -1.6730026 0.88381577 0.7157146 -2.1506622 0.49428403 0.4681703 2.8102753 -0.4331439 -0.4373744 2.0988393 0.95733 1.1945388 1.8139166 -1.350642 2.1460667 1.6736734 0.39575624 -1.0118315 0.4564634 -1.5876185 -3.0513456 0.57267445 4.3464537 -1.874829 -2.2475533 1.1633004 0.5378434 1.7221165 3.6113045 -1.3364568 1.7770612 -1.838864 1.6596507 -0.16596462 -0.5393248 1.6327718 1.4211066 -1.2071744	Hydrogen dichromate is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in dichromic acid. It is a chromium oxoanion and a monovalent inorganic anion. It is a conjugate base of a dichromic acid. It is a conjugate acid of a dichromate(2-).
91861572	-4.16324 7.592765 3.1349874 -3.5439467 -4.215339 -19.069244 1.5201097 -1.0071325 8.173038 5.2590866 3.062042 -4.960616 -6.951477 1.4957831 2.3979247 0.30800074 5.892767 -8.060821 -20.515211 11.318978 -6.3653708 -18.83378 -11.834013 -6.4801173 -5.1526723 2.7691772 6.3032465 7.709438 0.6895567 -8.770868 3.907709 -6.516701 0.9708406 10.224556 13.292062 4.0859814 -5.7506485 10.322353 0.7161551 1.7849821 -9.652251 6.465548 2.3204112 -0.5163307 -5.035648 -0.24626422 -0.8777825 8.277708 -5.3735027 18.287231 9.684592 -2.3386338 9.556219 4.918746 11.995914 1.7619073 -0.89146864 13.662674 -2.581967 -3.9040854 7.940452 -8.195977 4.626269 9.755493 -8.38619 0.046212345 8.949452 2.9046328 -0.05449733 -5.0879116 1.4229529 5.021453 -13.945031 1.1508957 -1.197804 -4.7485657 -14.672132 8.795901 2.4818616 3.9977558 -11.909293 -8.822278 -5.3256264 4.6627393 7.5415454 -6.3390436 7.6497035 3.6272235 10.888263 -0.26590586 -0.7141024 -0.5691793 -0.43424067 7.3496985 -2.452353 2.8231034 8.636745 1.0834613 -4.15804 -4.351782 10.73512 -1.9908755 -14.108486 -4.172909 7.4348874 0.57943225 -6.509552 3.142092 0.52058125 8.307213 -7.9349566 2.095153 -0.34130636 -1.2725365 14.324239 -9.426997 -4.3263235 7.9126225 9.538677 8.381343 5.1038656 3.9169486 -10.4354 -3.8638487 9.341336 -14.479039 14.736201 12.295676 -10.62939 8.8363285 0.8490658 9.031138 -18.090376 16.493368 20.46964 0.101316586 1.4728613 -2.4731662 22.937397 12.163487 -6.196974 -1.7801073 2.1630833 7.3215547 19.82451 -13.775394 -7.121432 15.872581 -9.817751 0.5364935 2.7990792 5.5302124 -12.979478 5.37511 4.784651 3.0951953 18.632797 10.907322 19.145353 -5.475191 -18.032375 -1.7862546 -10.246701 -1.9698735 3.2474418 -3.8268273 24.870977 6.884824 -13.359122 1.5796757 6.622145 10.671408 9.990437 -2.095757 -4.645437 0.36809713 20.037466 18.130785 -5.6722574 -4.1167874 -8.04888 -1.0052356 -11.549195 4.67668 2.4824827 -0.17580235 -0.0504715 -3.9205217 6.166931 1.1286495 9.747753 6.4243164 4.7723002 2.479755 2.2091339 7.2531686 7.0577703 2.8486164 3.9091504 1.030278 -1.0214136 0.5655104 5.67365 12.046358 4.9262395 -1.4339437 2.9519892 -1.362624 1.6840401 6.2457805 5.251112 -1.6732602 -5.1876364 -1.290904 -1.1205604 8.052471 -5.0076013 -1.8435718 7.2901716 -2.8497355 0.26033294 3.2411745 -4.332778 11.822328 -9.273148 -6.6024256 -8.044864 7.990435 -0.8497021 8.299585 0.7569355 3.2583234 -0.80494565 -0.20068145 1.2066078 -0.38708633 6.6470895 0.5466017 -14.976812 -9.254525 -0.062396355 1.14198 -1.3262546 -3.3078933 8.354301 -0.6219915 -0.25546402 -4.533047 -5.183351 -0.6631016 7.3083787 3.9696035 -4.997006 6.8356414 3.5073307 4.8049984 2.8266108 -11.0952215 -3.992251 3.2496731 -4.9098816 -7.7426863 1.6795058 -0.8462025 1.4343646 -2.477119 7.088988 5.6957097 12.125076 -5.792026 2.2016253 1.4931968 -1.0802883 2.9310522 14.244016 12.943212 -3.8400269 -5.8735623 4.960987 6.1393085 -2.972397 1.7773812 4.2171474 1.5401254 9.985972 -8.23901 -5.814515 -0.25785863 11.380051 2.0402474 10.2629175 -10.707649 19.44314 -5.005912 0.5905368 -19.89417 -3.7484732 -3.7101593 9.951799 6.5199094	Neu5Ac-(alpha-2->3)-D-GalpNAc is an aminodisaccharide consisting of N-acetylneuraminic acid and 2-acetamido-2-deoxy-D-galactopyranose joined in sequence by a (2->3) glycosidic bond. It is a member of neuraminic acids, an amino disaccharide, a monocarboxylic acid and a member of acetamides.
15076	1.9661092 2.3499439 2.0787425 -5.5877323 2.3762963 -2.426191 -1.8958993 4.4565263 -4.851453 3.0438387 4.131448 -7.2228284 0.2989992 -2.4924204 -1.5926875 -3.300445 -1.9499075 4.23299 -6.4600983 -1.1038814 -4.4091005 -2.6502683 0.3076957 -10.839651 -1.3896577 6.5829654 -0.009344559 6.1785674 -4.56954 -3.8237755 1.3451444 -3.7740676 -0.7839345 4.1752205 5.301585 4.351976 -5.0258374 11.78283 -2.2484026 5.5363584 -2.2018626 -8.176531 -0.09346316 -1.2378943 -7.4116 -0.0021315366 -2.1953874 2.8255374 0.38792783 5.6618724 4.652664 2.9289474 4.3578005 4.090824 2.908732 -6.3709364 1.6652254 -1.3926555 0.8966257 -2.587016 -2.2222066 -8.601899 0.94627434 9.963386 6.050324 -0.049601622 -1.6105838 -1.5124061 1.7001514 -1.9775243 -0.8245977 -2.8728995 -2.862117 5.091613 -1.3886815 0.124578044 0.5562789 5.3440886 0.5334804 -0.109580055 -5.1712823 -1.2600567 0.42469817 5.2614737 1.6682196 0.3246619 3.1632576 1.9662863 9.765974 -4.7577167 2.3041472 5.745207 4.6713595 -1.8064678 1.0581777 -1.2852906 0.7973682 0.18307474 4.7754574 6.9244113 4.2129154 4.4085994 -3.9969125 0.2872565 -7.11174 5.0771885 2.3928432 2.5851939 3.2934268 7.1939087 -3.8564804 5.5563817 -5.7798176 -1.9778641 1.5341663 -1.41888 -0.98817164 3.1167817 4.650346 7.979539 9.434759 3.909271 -6.474352 -0.29059663 2.4879076 -10.973063 4.9651313 7.538467 1.3346941 4.566182 9.075533 -6.3358912 -3.1010435 3.3630521 5.1324854 -1.5968206 4.590357 2.5696309 10.483356 -0.67234707 -6.574252 1.710534 0.4272497 3.5326128 8.6531925 -11.239374 -5.0124145 9.058238 -6.4218483 1.8883642 3.1997468 -0.26148826 -4.5738416 2.6188576 -5.0818896 3.4689445 4.827161 8.293895 11.723728 0.069161266 -7.276007 1.2987288 -5.214404 -5.9451156 6.462391 1.8799871 4.5305095 7.6657476 -3.207573 6.229399 3.7107134 7.135974 -1.3257828 0.5357254 -2.394253 -0.5489175 10.465733 4.0312624 -10.444467 -10.773871 0.24012552 1.1268579 -3.5403183 1.0242476 5.6442757 3.5177355 -0.8237877 0.35177863 4.2471642 6.9847965 1.483934 9.999936 -3.208384 0.6735963 -0.529654 1.7412564 0.07383293 5.619109 4.538367 1.7119972 -5.3421245 -1.1685182 2.9527543 3.3746574 1.4811659 -6.8297396 0.2987116 0.013045028 -0.6192257 0.4594169 -3.7384489 -0.82529056 4.5042176 -7.943678 -0.12632746 -1.2349787 -6.186406 -0.9273686 6.60306 -3.6942935 -3.1939442 4.2669773 -4.013585 3.9678097 -14.351659 1.463829 -4.1453037 -0.086516686 -4.9150343 5.7229443 -0.57352203 1.1536801 -4.3987722 -2.99677 -0.16618654 0.34926775 8.845503 0.8952653 -3.1985903 1.7631204 -1.0757405 -3.4435432 3.0516574 -1.8406864 3.004346 3.6586347 2.8532724 -2.3531988 -3.3413858 5.9418473 4.619344 -1.3422792 -0.9179776 1.8505906 1.6621974 -2.9246569 4.226068 -6.5027585 -6.4396505 -3.7957268 0.6233241 -4.5288515 -0.79251975 -3.5831923 4.9387574 -0.3358729 1.0842752 -6.1420555 6.379321 -1.8731554 -4.4377723 -3.6710813 0.87766564 1.7071921 0.4192402 9.036651 -3.3562465 -3.7709444 6.3908143 -3.7308197 -4.3134007 -1.681098 -2.6886067 -2.6502345 7.2477136 2.71789 1.4063457 -0.2977423 5.193559 5.2902565 6.01063 2.3038564 4.581038 0.30984238 3.125295 -6.389413 4.854308 -0.50411206 3.5059855 4.6164985	Heptadecan-1-ol is a long-chain fatty alcohol that is heptadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It has a role as a plant metabolite. It is a long-chain primary fatty alcohol and a primary alcohol.
86289683	-11.479141 27.360086 10.765424 -3.0426047 2.4158673 -74.1499 7.8538423 -3.747086 45.755203 15.696068 -2.7329547 -15.647635 -41.071335 31.734827 21.50275 -7.8824563 23.588623 -33.01863 -96.27875 42.645924 -24.102547 -60.46779 -41.14121 -15.997667 -37.053303 8.988604 5.0623364 26.55195 7.5926533 -24.093246 10.70994 -7.056763 7.8575892 33.63009 69.629486 -2.8065522 -19.857824 41.737194 4.5692763 -1.0307958 -41.2866 16.416588 -9.719727 0.3607559 -10.965022 -5.472283 -5.972271 24.607725 0.49818313 82.30756 26.855268 -13.587169 39.16347 1.374919 61.31397 3.269878 -16.55597 37.357727 -16.156107 -5.5827823 13.737476 -26.459723 3.138224 24.325562 -24.07479 0.58798105 17.629837 16.945097 -0.08849362 -29.086393 -0.05875253 16.654713 -45.345802 19.915764 -0.38005683 -26.281073 -70.371254 45.183548 -1.0018041 15.157948 -43.90999 -24.054686 -18.725264 14.321323 22.538666 -11.109231 31.225538 6.419862 31.938625 -15.02954 -9.288837 0.16547924 -3.27655 11.773111 -10.767415 -18.871607 30.642387 10.402362 7.74385 -15.630213 39.267876 -7.897389 -49.46136 -0.99586827 37.37981 18.9247 -4.82605 -2.5168562 2.8003156 21.404146 -30.40269 24.948679 12.681192 -6.2685156 56.774097 -36.769264 -13.127386 21.36806 39.961792 28.655245 34.924637 15.099543 -39.883766 -14.2617 24.432589 -81.12338 67.51648 28.963871 -50.476097 31.155054 0.655568 10.68393 -50.15625 67.05772 81.771034 19.50727 17.930557 -13.558654 57.02921 55.70895 -32.837975 -2.409963 9.21746 14.175754 80.620476 -27.721037 -29.922335 63.335625 -51.825375 7.5273128 32.42508 18.132267 -34.488976 16.395573 -3.2506733 20.920488 70.84573 36.98216 75.011284 -19.963514 -71.14178 6.947594 -31.439646 -0.43644935 21.74076 -8.619969 106.74855 33.406204 -44.99981 -1.3975241 34.62069 47.835632 26.242023 -4.686329 -13.257173 -0.17109483 44.78932 47.791965 -13.999308 -11.376694 -42.487103 8.625295 -39.10074 -1.0733676 2.8248837 -15.979427 6.76745 -27.201925 13.843921 -2.9950652 24.305948 23.00729 11.163505 25.999857 7.4295936 22.05809 6.5683384 2.685142 9.509452 10.007057 2.8791113 -5.447898 22.41947 55.835846 20.299158 -2.1749055 -11.425749 5.3121886 -2.911736 30.321957 5.995255 -14.182341 -30.030577 -19.380093 -21.133913 33.321796 -3.87068 1.4136102 13.742133 -20.604351 -8.9861555 -4.286032 -0.123238 34.21266 -17.791956 -37.078365 -38.89694 11.9712515 19.447039 18.569315 0.8401118 11.812093 11.128517 3.3238115 -9.715198 7.034435 42.51263 -4.0543456 -54.4309 -25.24166 -12.38281 -2.5654905 -2.4424162 -8.698051 33.018124 9.20005 8.888064 -27.578278 -8.485927 -13.835587 14.166404 11.90646 -24.844402 25.883307 23.818747 32.60012 0.56929606 -56.705624 -21.727045 18.702469 -30.166655 -19.984453 6.603137 -7.8323874 9.463459 -13.408386 24.740183 20.781252 39.034245 -7.296113 3.1460443 -3.4967766 5.579198 3.0371208 57.165165 47.96342 -8.582845 -26.14759 26.576065 24.891056 -1.7957524 -14.272941 8.735437 5.2223687 35.942375 -33.543343 -23.12195 -18.283958 47.093548 12.146494 16.456255 -23.111673 65.809326 -9.276563 14.888038 -57.626564 -11.243777 -17.1723 27.789404 13.297592	Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap3Ac-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc,OCH2CH2NH2 is the 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2) and with the rhamnose residue four residues from the reducing end acetylated on O-3.
61888	-1.796278 7.377575 1.0807415 -3.6498585 -4.17005 -9.210815 -3.5329232 1.5932149 -1.4726069 0.53225505 4.513363 -7.0229993 -2.7364202 2.768924 -0.3400049 0.8409678 -1.1274924 -1.7834121 -11.223419 4.4685483 -6.5125313 -6.349955 -1.6309919 -5.2479463 -3.0166733 3.1332033 2.048688 3.2485528 -1.8836886 -6.84919 1.3591483 -4.273422 -1.3656085 4.5575595 4.8421097 4.675849 -2.118313 4.1784225 -3.3016722 3.790688 -4.4748573 -0.44444495 -2.018323 -1.8797663 -3.238103 1.835022 -0.12209808 3.8044858 -2.5765715 6.0766373 4.6077013 1.9309244 1.4683952 1.8107897 3.8142037 1.0267389 2.559815 4.2478538 -1.3426222 -2.3468091 -0.096499994 -6.140847 5.2106514 5.3965964 -2.06287 -0.01956588 4.34559 0.6037392 -2.7952752 0.955498 2.0792015 5.5274243 -3.5035613 0.5396489 -3.801723 -0.79109347 -3.7896624 1.4243482 0.98977053 3.7184641 -3.8079858 -3.9442797 0.37767148 2.3964276 2.594329 -5.6344094 3.0387964 3.944469 6.6304536 0.81736493 -0.70060486 -4.592469 -0.46802658 1.9011463 2.4471252 4.8593497 0.08158289 1.4153955 -3.6252367 0.7815071 4.2540836 0.1946854 -4.3882213 -4.999439 1.2330834 -4.028926 -4.9184785 6.434642 -0.65438753 -0.22987781 -1.4803821 -4.7204714 -3.3004777 -1.10399 2.9467452 -2.2196133 -3.2317774 3.4443285 2.8467603 3.8753364 1.6937876 3.1756468 -6.4978867 -0.2645706 1.2091213 -2.0157712 4.632728 7.878165 -3.7810717 0.696311 2.8922138 3.8894677 -4.860259 2.5565643 6.725421 -1.9703727 -2.0259986 -1.1295018 9.495157 -0.29901493 -3.4878473 -0.8044844 0.11661689 4.022881 7.673285 -7.602411 -1.1860768 2.6904385 -0.98462325 1.1093134 1.103728 -0.31566876 -7.8854046 2.216771 2.6107361 2.179762 5.3062544 4.183013 5.316829 -1.8289628 -4.2969203 0.13934919 -1.2817903 -3.3260577 1.6371177 0.351373 8.732563 -0.9853282 -0.8356206 2.8904305 -0.38384584 5.7350626 2.604414 -2.48616 -3.616229 1.5524907 9.013957 7.674747 -3.8167548 -7.1586933 -2.1105676 -2.1779232 -6.9250655 2.7342348 2.4902248 0.19675428 0.04179684 -0.5677198 4.3140316 2.913232 3.2764146 4.7792625 1.7924554 -1.8181205 1.6243834 2.5165954 2.5619397 1.8476194 -0.40925542 -2.2554283 -0.64417744 2.9100769 2.8243217 1.8360783 3.881864 -0.6386765 -1.271281 -0.032138303 3.1494591 0.5481239 5.7397227 -1.1880771 -0.68287224 2.2953148 -0.5542904 3.0303302 -3.3735487 0.602073 4.9019213 -2.695434 -1.7666658 1.0705523 0.3318524 3.8473845 -5.7018347 -0.7995987 -3.0433137 3.6746745 -4.151565 4.6166296 0.80418634 3.029077 -1.7188938 0.71131665 3.3143072 -4.7213655 1.4213179 0.33019525 -4.6337194 -3.2023447 -0.8541504 -0.4301052 1.6573861 -1.1956558 6.868711 0.8629867 -3.0818899 -1.6138076 -1.9348588 2.3280408 4.8531 2.7002685 -0.5530317 5.231905 0.10730684 -1.6896616 2.349784 -2.2144172 -1.146105 3.5358448 2.2149768 -3.3452578 -0.34886205 -1.1652362 -0.16998607 1.5666289 3.7267659 0.039692804 4.9228606 -4.5967693 2.6838553 -1.2375195 -4.6182156 0.23968206 7.445197 6.4928513 -1.7173771 -3.8906658 0.384248 0.555324 -1.0673835 0.8022522 1.5379992 2.257272 8.40321 -1.3556585 -2.7030215 1.4200865 5.3786674 2.9064176 3.489623 -1.8549111 7.187596 -7.8721757 -2.0929759 -6.702457 -3.619907 0.5530483 4.490068 2.6798909	(2xi)-D-gluco-heptonic acid is an unspecified mixture of (2R)- and 2(S)-D-gluco-heptonic acid. It is a monocarboxylic acid and a carbohydrate acid. It is a conjugate acid of a (2xi)-D-gluco-heptonate.
49792077	-0.13308749 1.4985533 0.439267 -1.3426305 -0.32789797 -3.146526 -0.069329515 1.8214364 -1.7436912 1.828332 2.7927995 -3.7297435 0.2393044 -0.23850319 -1.4328136 -2.3668818 -1.9268658 -0.7310854 -3.863699 1.6959661 -4.6946735 -2.167745 -2.7146237 -2.9092493 -1.2932049 2.662703 -0.2810972 0.049966723 -1.7337052 -2.5857406 -1.7343404 -2.0721543 1.1211585 2.3018339 1.8790164 0.34688267 -1.7080855 2.4874885 1.2224573 4.0098796 -1.470306 -2.2972147 -1.6831561 0.9088479 -2.8816488 1.0083579 -0.02603999 -0.03407424 -3.1507418 0.5152139 3.060013 0.32064062 1.3535943 2.034181 2.316677 0.40594974 1.2935815 -0.5391598 -1.8104537 -0.9931696 -0.37394986 -1.1444577 1.8619455 1.031425 -1.6413084 2.2239978 0.9364247 1.0485841 -0.5030192 0.03921984 1.2914696 2.1434507 -3.3382218 -1.1614747 -2.831941 -0.7675671 -1.3249129 -1.2632123 0.31601834 2.093062 -1.7431651 -2.1516519 -1.0580761 1.3414267 1.1372352 -1.1786277 0.29193458 3.5187836 -0.054407403 1.7616308 -1.5949053 0.91187054 -1.7507851 1.1831231 -2.6659524 0.45218694 2.1049297 -1.2993132 -1.0620972 0.9517785 2.5280151 0.816056 -1.0013602 -0.52395755 -1.654338 -1.4585247 1.4639486 -0.36236215 0.6843723 0.9444053 -1.7917821 -0.4605475 -1.6565464 0.2668316 0.51951176 0.4184582 1.8397409 -1.4049476 2.2465916 1.3845569 2.547958 -1.5074803 -3.6722968 -1.6979741 0.3288705 -1.6043923 3.4786983 2.242865 0.4133737 -0.22247747 3.3273025 -1.1352322 -0.5321106 1.2607579 1.5347128 0.107011065 1.005992 -0.98369277 3.5474613 -1.0592947 -0.54091877 0.1723006 2.1060278 3.4937997 4.225355 -1.3331046 -0.38133258 2.6863425 -1.3083868 0.13063358 0.43594727 -0.07242048 -2.4823 -1.0159153 -0.050479677 0.84981054 2.2235062 0.85037947 1.3095065 0.27042645 -1.6337314 1.4879042 -0.96316534 -1.9263144 1.7531466 -3.6470854 2.6544826 1.4085208 -0.68341434 0.45879927 -0.63222015 1.1234334 0.85478806 -0.82506645 1.6166545 -1.477115 4.4721904 1.2213753 -0.29867923 -4.001413 2.2744808 0.7243927 -1.5134977 -1.4728982 2.16185 0.34249464 -2.6277912 -0.37365252 3.153912 1.5875856 4.610637 3.9339812 0.75376123 -1.5911441 -3.5572517 1.1689073 -0.07941759 1.1120862 0.7217063 -2.2294698 -3.8132815 -1.3462503 1.8092694 1.5457339 -0.11862206 -0.82616186 0.65047777 0.13514051 2.3007889 1.7918406 -1.1666094 1.4940681 0.15802243 1.0120012 1.8689119 0.76509714 -2.1810906 0.49559548 1.408181 0.13712217 -0.4006159 0.18748337 -1.90423 1.2407012 -4.9239097 -1.3813032 -0.1876612 -1.9785469 -2.7061043 1.4118295 -1.408167 3.7410471 -1.6668175 -1.8748592 1.8881116 0.6314559 2.3448722 -1.1871285 0.9892162 0.018050358 2.3407214 -0.5745011 -0.10410488 -1.4176309 0.24583706 -1.1914457 0.5903883 0.35356507 -1.2779626 1.3524714 1.5510298 2.1427896 -0.20697497 2.7491372 -1.7738537 1.2155867 2.897353 -4.3258786 1.1749512 -0.61282533 0.6246068 -1.8978987 0.32524523 -0.5040171 1.2807928 0.35472137 2.2777486 1.7418193 3.1479104 -0.14202304 -1.6080484 1.2641734 3.3520372 2.91855 2.8657575 -0.74330693 1.935754 0.059467062 -0.49061263 -1.7777741 -2.1115963 -2.3825111 -3.2392685 -0.3904797 4.050138 -1.0502266 1.0135909 0.44197887 1.5191497 -0.4612222 6.107617 -0.043552816 1.0571882 -2.0481393 -0.20208678 -1.6339427 -0.5852586 1.8680534 2.5054398 0.18495804	3-sulfinato-L-alaninate(2-) is dianion of 3-sulfino-L-alanine arising from deprotonation of carboxy and sulfinate groups. It is a L-alpha-amino acid anion and an alkanesulfinate. It is a conjugate base of a 3-sulfino-L-alanine(1-).
7222	0.78687125 4.210551 -1.9178567 -2.075626 1.6907387 -2.7976677 -4.1477175 1.5299516 -3.3714542 1.6519692 1.8141518 -1.9554307 0.73988724 3.9316955 2.0146782 -1.4830167 0.031307828 1.1098729 -3.1518774 1.8109541 -2.1157663 -0.057886124 -0.27647424 -2.3267596 -1.0219419 -0.2371217 -1.2650522 1.794293 -0.50753975 -2.0273752 -0.58719283 0.9341227 1.3933923 1.2018853 0.2699295 1.7050121 1.2282107 0.1365451 -0.1488168 -0.46437722 -1.2706666 1.2851021 1.2505027 -0.061977208 -1.7335609 -0.6627104 4.717552 -2.7917507 -0.5894045 -0.8120868 2.5948505 0.35955328 1.9234915 1.0614954 -1.6211885 -0.5070187 -0.4562016 -2.7439523 -2.6774893 -0.8745515 -0.28049803 -0.6861665 0.6026532 1.5000104 -1.5041974 1.1091744 -1.8395002 0.11834673 -1.4123372 0.9364423 -0.1946744 2.3133392 -1.5922313 -0.9639313 -1.4057679 -0.4837142 -3.0712094 2.3299193 2.6766129 2.852006 1.6554695 -1.6140726 1.7033727 0.7137487 -2.0462952 1.0428841 1.4099991 -0.72501767 3.7111952 -1.1533062 -2.6043935 -4.3647194 -0.7183407 0.9185152 0.061178446 1.0947149 -0.22921371 -0.37657863 -2.7278793 0.3132375 -1.3445684 -3.4192872 -1.685872 -1.4439763 2.2003117 -0.022597432 0.11239569 -2.067987 0.779203 1.0998983 -1.0609475 -2.0292246 -3.3800175 -2.030633 2.577219 -1.8021326 2.4689558 0.95958185 -0.13587205 2.773024 1.8131572 -2.1287918 -2.993125 0.15290456 4.5835295 -3.1221983 3.4246857 1.6775584 0.949223 0.58696496 2.0026262 0.19110622 -3.6754503 1.0869259 3.4949565 0.61941904 -1.2177271 -3.438122 -0.61536354 2.1516871 -1.1707165 0.47229013 0.44779283 2.257528 4.4990406 -2.4105864 -0.625194 1.5240366 -4.2419295 0.9833626 4.7273183 -2.35304 -4.5420957 1.0213622 -1.1846601 -1.5981624 0.72887 0.43174243 0.7469639 -5.249735 1.1383493 -0.27507287 -3.7256975 -1.0063578 1.8533206 -1.9560946 4.8765635 1.5188242 0.8136722 -1.5337193 -0.79300725 -2.060521 4.0383253 -0.14811096 2.506012 -2.0015798 1.530486 -1.0839125 -2.4643986 0.22787362 4.0604143 -0.05631285 -1.4635589 -1.9910021 2.834642 0.24682459 -3.2777023 1.51376 -1.8919339 -1.2298822 6.499173 -1.6273156 -0.27461267 -1.9630094 -2.6668012 -2.3788667 0.555977 -0.65926063 -1.1016976 -1.2185786 2.195512 -4.915983 1.2603567 1.2474594 0.45372075 0.9581841 0.34899753 -1.6752392 4.208922 1.5947046 0.28419778 4.2638826 2.0910475 3.3408628 2.6442246 2.452732 -0.7023848 2.097003 -1.2276435 -2.0206447 2.0433047 -5.5908923 -2.5363402 -3.00663 -3.739922 0.20921859 3.9697134 -2.0892155 0.6344437 -2.3084123 0.56724614 3.989658 1.4913104 -1.461453 -0.6469426 0.14514804 -2.1393933 0.1959532 1.8370559 -0.36709106 0.7651228 -3.9170635 -1.7443371 -0.030312248 -0.34659305 -0.28033972 1.8270137 -0.027313728 -1.6340512 1.6951691 0.7627015 3.1552615 2.1831868 -1.3617109 -2.2100852 0.5316852 1.8415399 -1.2137648 0.19572635 -4.288209 -1.222737 -1.0806792 -3.6479707 2.6981833 -2.2820358 -0.57809746 -1.8138276 1.2630568 0.016059034 3.2284603 0.46323222 0.5352689 1.6565839 3.1051936 4.6818914 -2.9496818 2.304657 2.4395652 -0.872721 -0.40904123 -1.7095008 -3.0156343 -1.457319 3.2690122 0.4289468 -0.90051216 2.8399441 -0.5535334 0.3268358 -1.6036576 1.1800859 1.0037856 1.7180735 -1.0229641 0.7823198 -2.3343072 -0.13019128 2.1337159 -0.19503716 0.4605788	Benzothiazole is an organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. It has a role as a plant metabolite, a xenobiotic and an environmental contaminant.
7252	0.56626195 3.0571327 -2.5921469 -1.2334723 1.8273592 -3.1288252 -4.2157683 1.8739378 -0.7275253 1.8136941 2.5652757 -4.755624 0.5989777 4.004521 1.6681974 -1.2751468 1.9460754 -1.0058212 -6.368718 1.4549636 -1.2636284 -2.0623217 -0.43594325 -1.6133188 0.76734495 0.41084418 -1.2969536 2.7998745 -0.991977 -3.4017193 0.19814685 0.23335704 1.9457023 3.1507478 0.56794393 2.7337384 -0.45032704 1.7416557 0.777504 -0.8002233 -0.93094623 1.8898221 1.2775694 -2.3589106 -1.7289689 -0.15909792 3.1652718 -1.6423467 0.48287183 1.8129687 1.925078 -0.7884327 1.0584663 1.0094371 -1.5932486 -0.33640426 -1.2223825 -3.422302 -2.0119636 -1.6673228 0.13717267 -0.20857802 0.50867695 -0.59001255 -2.1465166 0.34379944 0.009951115 2.4933317 -1.8710425 2.1221526 1.4524145 0.5916146 -1.8881357 -1.1280499 -0.81376743 -0.27562824 -2.0250516 2.473706 4.4528437 4.0027056 1.3411752 -2.1329937 0.2870838 1.0929767 -0.82102007 -0.35567197 0.2944502 -0.1354228 2.6689537 -1.8831291 -1.6832227 -2.2096086 -0.40242922 0.2602079 0.31686658 0.86900145 0.9138579 -0.22519267 -2.8804603 -0.027620286 -1.3165346 -2.7255585 -2.2251158 0.4497461 1.9007901 0.1241991 1.6637151 -2.6012492 1.9821604 -0.17011133 -2.8755233 -0.8669684 -1.5556797 -1.419845 4.6991615 -0.85579604 3.079521 0.2632606 0.4870963 2.7360544 1.3534633 -1.438637 -3.167822 -0.89965427 2.710536 -2.291745 3.2520316 1.7341261 -0.4352837 1.5235803 2.6220489 1.1138567 -2.7385995 0.98238736 3.0011926 0.81764585 -0.62530077 -0.35873774 1.5294434 3.0281453 0.21025541 -1.2339481 -0.7359643 0.7673465 4.823568 -2.2422705 -1.1523671 2.405192 -3.6768057 0.5290149 4.2886233 -1.7784377 -5.4206223 -0.10751243 -1.9818919 0.90725595 2.3869154 0.7972018 0.025586821 -3.7048547 0.40664965 -1.6979326 -2.525752 -1.3376757 3.3834686 -1.9947171 4.6013064 2.8904667 -0.40760672 -1.5154045 -0.43984982 -1.0565449 3.856618 -0.61565703 2.0354002 -1.0393784 2.6234543 0.40860805 -0.18165621 0.2198511 2.595078 -0.6847473 -1.4666984 -2.9827433 2.6713378 0.82801616 -2.8954167 0.36148992 0.83866024 0.5760646 4.0631175 -0.8184719 -0.66014594 -0.419719 -3.387928 -0.5330626 -0.55914974 -1.3972163 -0.20919144 -1.6873286 -0.1563088 -4.292739 0.62724525 0.41800386 0.5207805 0.8528593 0.5132183 -2.3883917 4.0345383 1.2462183 -1.5112692 4.836966 0.7296486 2.7305036 1.3569901 1.096746 -0.021833107 3.6458685 -0.7464486 -2.523049 0.79084337 -5.952752 -3.8174465 -0.29039147 -3.542055 -0.7053386 2.6766787 -2.7479668 0.7764602 -2.6134007 1.9187927 6.088185 -0.06038394 -1.0374148 -1.6176238 1.0394907 0.21023631 -0.14212012 2.2269857 -0.72779983 1.0201902 -2.44429 -1.0103161 1.5118908 -1.569977 -2.27618 1.9623228 -0.30681115 -0.609325 1.5209823 0.36286563 2.6508512 1.7932825 0.38148838 -1.0108504 1.4247175 0.9363763 -2.257739 0.39754555 -3.900398 0.2647469 -0.7739677 -2.3082292 2.8135931 -1.9675084 -0.56377876 -0.2323866 1.2028103 -0.950662 3.060607 0.41633442 0.881528 0.8361219 1.8797028 3.793472 -3.1741288 2.8827608 1.8571126 0.5586561 0.0007913094 -1.7162634 -3.688242 -0.5235201 3.1867826 1.1822668 -2.6409714 2.0963826 0.53123105 0.82537997 -1.5702281 1.0195017 -0.14955957 2.391461 -1.8991172 0.13992731 -2.9857712 0.7560173 1.0932335 -1.7763448 0.65224534	2-methyl-1,4-phenylenediamine is a diamine in which the two amino groups are substituted into toluene at the 2- and 5-positions. It has a role as an allergen. It derives from a hydride of a toluene.
3102	-1.4048245 5.0904956 -1.4131153 -2.3388393 0.53746027 -6.3998694 -5.3785286 3.0296621 -4.997889 2.426143 3.3969922 -2.468559 0.5215527 2.5419226 2.8782578 -1.9484789 1.6382079 1.0537902 -4.473741 2.6678507 -3.1586163 0.65673435 0.7158376 -4.4990797 1.4812567 -1.5252321 -1.2956583 4.2479167 -0.9508352 -4.2863083 -2.7987506 -1.9815223 1.8651209 0.93488234 -1.8501676 3.6044044 4.1317043 1.1367173 -0.36536944 1.2604136 -3.1250074 2.9439323 2.1313548 -2.768521 -2.9175358 -2.235377 5.471011 -2.42488 -2.1910193 1.2331853 5.9781804 0.46323377 1.9378203 1.4133478 -2.3777282 -2.1054988 -2.7046416 -5.4383254 -4.173682 1.1493171 0.80280733 0.4681002 0.15107906 0.4612091 -1.0084581 3.1269681 -2.1997004 -1.0325975 -0.8816448 2.0843475 -0.5898236 3.3986528 -2.287916 1.3796182 -1.4585861 -1.1511176 -2.9880762 2.782331 2.5268693 5.1953187 2.8259237 -2.6378345 1.6111877 -0.23310989 -3.4137268 -1.9933057 2.261262 -3.0764818 3.8459973 0.6722282 -0.72758067 -5.4113927 0.18642305 2.1597054 0.56972706 0.49441814 -0.60422105 -0.8471962 -6.5506225 -1.4156998 -3.4586408 -1.4942267 -2.700384 -2.361352 2.1323402 0.76466924 0.37159288 -4.245812 1.3831056 0.4688758 0.38120902 -4.5758533 -4.034527 -1.856736 4.080477 -2.7461667 4.5701823 2.1328442 -0.4934575 3.2612622 -0.41998148 -1.5136967 -2.9109912 -1.0610704 6.3004923 -4.0335937 1.915333 3.6233118 1.7775649 0.008623451 4.7172914 0.73443264 -5.7323356 1.5331295 2.6009467 2.4522045 -3.604637 -5.383335 -1.6006291 3.1670325 -1.5288388 0.34851366 0.037419457 2.6616917 7.7882786 -4.2076917 -0.045599766 0.29245338 -4.0387645 2.1770499 8.021564 -5.524424 -8.76172 1.758116 -0.45547366 -0.27042726 1.4737381 -1.8495717 1.0324774 -6.4687963 -0.43216375 -1.2601877 -2.1124043 -1.8159579 3.3358047 -1.8062088 7.5376997 2.4899058 -3.158114 -3.2884154 -0.66915524 -2.844777 4.7891736 0.5087775 3.4952757 -3.5652828 3.147462 -0.57090867 -5.3388286 -1.4167585 7.6012006 0.3213105 -4.0308204 -0.66798735 2.6247199 1.3170912 -6.728216 2.5519032 -2.507778 0.112974145 5.7708693 -3.0558696 -0.8132213 -2.5193768 -5.3255 -2.2180827 4.124482 0.92684144 -1.0055097 -0.37999552 -0.62642413 -8.061788 0.7530885 2.6564925 0.8661863 0.71710634 2.3564317 -1.7434422 5.1032667 2.9295113 -0.5561548 6.2846127 1.6317616 0.8631278 4.243879 0.5572543 -2.9150016 1.9011216 0.1046825 -2.956974 2.4944797 -5.279813 -5.155473 -3.171731 -5.7900066 1.6186261 4.745287 -1.0738753 0.82915735 -1.9275306 1.844742 7.140592 1.560489 -0.9932942 -1.8778492 0.037952334 -3.3495479 -0.23898602 0.9013468 -1.0274252 -0.36102974 -2.7395024 -2.8456178 0.6931649 -2.5727034 -3.0277264 2.8676715 0.45451218 -4.4405694 2.7920938 1.7690947 5.8055277 3.1806207 -1.9843342 -3.733883 0.75233835 2.7021701 -1.8625433 0.55646425 -4.929604 -1.7711362 -1.369914 -4.7242637 1.6624529 -4.7904673 -1.8175397 -2.6930544 0.9770998 0.26847696 3.3681226 1.5035809 -1.8605634 2.104852 6.2513065 6.7872396 -3.9481838 1.8238733 4.626976 -0.971725 -0.03499934 -5.3119035 -5.365306 -3.7460485 4.755261 1.360332 -1.611946 4.8169284 -0.71725607 2.4994404 -1.2396982 1.819098 2.0417564 3.6422246 -1.9732879 1.6639478 -2.3377914 1.4961985 0.3848418 0.77356434 4.250605	Benzophenone is the simplest member of the class of benzophenones, being formaldehyde in which both hydrogens are replaced by phenyl groups. It has a role as a photosensitizing agent and a plant metabolite.
91666400	3.63223 8.55665 3.5512276 -8.128648 3.8352652 -7.0760455 -1.9324594 7.998321 -3.6768804 4.741404 7.839529 -8.381277 0.2028099 -3.8229628 -1.0833542 -5.4697337 -1.1913126 4.301544 -12.365098 2.2394404 -9.071641 -7.5694413 -2.7703762 -14.221729 -4.9557242 8.169809 2.0882235 8.542243 -7.149107 -7.898167 0.29648373 -6.003301 -2.155782 7.7343664 8.629299 7.1595087 -3.8692033 16.62014 -3.3177 6.952177 -4.9988594 -7.7204256 -1.4894888 -4.2388883 -11.419471 0.61364025 -0.6861389 3.2838297 -1.58812 7.090495 9.92584 3.411919 7.1059732 5.5509677 7.155394 -8.126148 2.8462796 -0.8082528 -1.5293896 -5.4568043 -0.46593472 -11.047832 4.8557963 12.513662 5.5142174 0.065651245 1.9249164 -2.8561342 3.955907 -0.5117264 -0.47795433 0.7511871 -6.7278376 6.4269795 -2.7974112 0.92361474 -3.5984201 5.8397183 1.5418739 2.3694348 -8.039551 -4.3634114 -0.58565557 5.356211 2.2597973 -1.0993315 5.9696517 5.814162 14.536748 -5.344839 1.282657 6.3933406 5.073347 -0.3119583 -0.6223784 0.23645794 4.4504337 -1.5215971 5.843381 7.4781046 7.558768 6.7559156 -6.2761655 -1.5928276 -8.47685 2.9538543 1.3175709 0.9928889 3.81103 11.638238 -7.5521946 2.9503102 -9.056868 -0.92766845 5.1882987 -0.324879 -3.119522 2.8972442 5.5542793 9.374136 12.875935 3.5833962 -11.843623 -0.656994 4.61583 -15.629232 10.347843 12.127624 1.0925651 9.297925 12.364981 -5.647391 -6.3461304 7.2377787 9.670557 -2.3894491 5.0629106 2.7946923 17.403244 1.0366012 -6.308278 -0.035189956 -0.3181187 7.028571 14.557456 -16.943504 -3.5798845 15.06398 -10.294768 2.9249313 5.8176746 1.1207865 -8.363317 2.4712532 -5.6726346 4.454793 9.416642 13.647818 16.563833 -2.5224137 -11.723594 1.2141464 -8.976444 -7.735945 10.082513 -1.539637 9.717714 8.504852 -8.756184 7.6022916 5.45059 10.772368 0.56626046 -1.2394998 -3.590891 -2.2139893 17.144905 7.910362 -10.404579 -14.441683 0.9400593 1.3654433 -6.3602095 1.9028026 7.7333336 4.936945 -0.2266336 0.9143139 5.364553 8.200849 3.838378 14.941931 -2.9586818 -0.13997562 -2.4649408 1.6053991 2.246142 6.3158584 2.6149764 0.7380537 -9.196718 -3.0075355 5.543656 7.528417 2.487626 -6.5050893 0.12173922 0.86817884 0.95724416 4.27311 -3.2991035 -2.0104418 3.683775 -8.349851 -1.5184543 0.84466547 -8.231766 -0.03466648 11.283677 -3.2356737 -3.6350286 5.910355 -5.2581167 6.0465045 -18.432512 -0.28938773 -5.3230968 2.0117092 -5.805885 6.3114586 -0.65149224 3.9671385 -6.8499937 -6.0343285 1.6403443 -0.04513923 12.893229 0.12727326 -5.0091004 0.5846235 1.9149549 -2.1521218 4.2216916 -5.0679436 7.8015566 2.5998807 1.9513786 -3.289319 -2.816911 7.541809 7.615855 0.2715454 0.7534897 1.2941661 0.20684576 -2.8712313 6.3863196 -10.10321 -6.4891214 -4.2156215 2.316562 -7.075734 0.25625697 -5.1351056 8.332081 -1.4766746 1.5551368 -4.871435 9.002048 -5.6368957 -4.329657 -1.301809 3.399007 -0.29335397 5.9814653 12.167978 -4.396075 -8.992509 6.7753544 -2.140877 -2.786987 -2.5967686 -4.730534 -2.7137144 11.546498 0.9467653 2.0208282 -0.8865288 7.3415318 3.0228033 10.626298 1.1480964 7.6278434 -1.9165564 4.8373423 -9.773334 2.2501915 1.3620028 5.995995 7.3391547	N-hexadecanoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as hexadecanoyl; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyl-sn-glycero-3-phosphoethanolamine.
15560276	2.6825118 2.840639 -2.2127519 -1.9306774 -2.5549185 -1.6379447 -3.5263066 -1.0370922 0.7429069 3.4415886 3.3820968 -3.2327425 -1.079711 9.520498 1.3579495 0.12088236 7.2629585 -1.6626219 -5.5912023 3.246124 -2.5439515 -6.2594986 -4.6955624 -0.5262701 -4.504561 1.1587923 0.36039785 8.826505 0.6294322 -3.687442 1.5675759 1.7386715 -1.0025065 3.468588 6.6776752 -0.29040298 -0.23675138 2.5947578 -3.8121488 -1.008107 -3.9902391 2.306817 7.5609183 -2.2860196 -0.39234817 -3.1252923 1.8382276 -1.3685671 0.20901348 3.710874 3.7822309 -3.2255294 2.4091644 -1.0449326 1.5184172 4.302727 -0.60139704 2.9828393 -1.3652717 1.1674457 2.2165582 -2.3574839 -2.5870209 5.5137715 -1.980581 -0.39966956 1.5059637 3.8782659 1.2354419 -3.024772 -2.689272 2.123848 -4.003954 -1.6111876 2.2406363 -3.6309967 -2.0101645 5.953772 3.2051463 3.267124 -2.5192676 -0.71549493 0.30880475 4.5743585 1.6926744 -4.031002 2.615706 -3.9505453 7.1151066 -3.6120753 0.79872656 -0.9997869 -0.9654609 0.92220914 -2.0247715 3.3685565 -0.13232116 2.2119408 -2.24157 -1.4118395 2.3362913 -7.9467697 -4.8946686 0.7896729 4.574436 2.662913 -3.393889 -5.210111 -3.5640962 4.3040915 -4.055693 2.1987524 1.6962713 -1.7693366 4.1399927 -5.445051 0.8461399 -0.31402105 3.1711705 4.632997 0.674656 2.0823648 -1.2658787 -1.2993308 4.61997 -7.7702556 6.8872166 0.78145444 -2.471651 4.911952 2.722985 0.8757957 -6.7996936 1.995961 6.3298235 2.634267 2.9663577 2.3535852 5.52302 5.8887343 -3.5469422 0.44892126 -1.3600996 1.9150231 0.34433305 -2.7678258 -4.0010595 3.836012 -3.533213 -0.40079582 -2.6730297 -1.3525838 -5.034469 2.0752883 2.6294646 -2.96156 3.4347703 2.3713677 3.1438766 -4.2673206 -3.7654274 1.8876567 -3.426606 -1.9163146 -6.64285 -0.6300895 5.166793 2.246214 -2.8580735 -1.6131742 -0.20764112 2.7368908 1.1617967 1.7231902 -2.9607298 -3.3390896 -1.6903677 4.4755287 -0.5908238 2.2867436 -0.8164376 3.2369208 -4.0153985 -1.2045046 1.031202 -2.0711553 -3.0239253 1.254854 1.2987148 1.1607553 4.0775437 2.7917476 2.642609 -3.3304918 2.5529504 -0.47158933 2.5811956 -1.4084201 1.6931695 2.994707 2.642438 0.12285482 2.4667895 4.476307 1.7958264 2.8653884 1.5655152 -0.6680384 1.1688118 2.9445844 0.5344505 0.16178603 -1.5282357 -3.0641522 1.1973795 1.7725017 1.3032708 -1.2064664 -1.3517675 0.7825279 2.9727736 -3.9636571 -2.444224 0.21952742 -0.14244077 -3.5853314 -0.6334887 -0.58624417 -0.15810955 2.017275 -0.040622547 0.30201143 3.3058662 -1.970161 0.6655949 0.90890396 1.028472 0.3894936 -0.3887401 -4.1604667 -3.3137665 -0.97180474 -3.1582057 1.5384551 -3.228359 -1.0429217 0.46974984 3.1570954 -1.2146059 -4.1086545 0.9101551 1.2172778 -1.186582 2.0701537 -0.17466055 4.228483 3.3394353 -1.711705 0.64592206 0.6315944 -4.723498 1.2023835 -3.9452345 -0.7270693 -5.049655 -1.6208255 0.46653637 -0.49483138 2.222813 0.20661348 -0.8727472 -2.336763 -1.7809918 3.699706 2.8575213 -3.0085425 -1.0315347 0.5778779 -0.97118056 -3.6004226 -7.055937 -2.3143854 0.63091713 1.7150805 -0.81782395 -4.173551 -6.507956 -0.6552109 5.7509313 2.6526587 -0.32486984 -1.0849284 7.076176 0.5414913 -2.1653965 -7.098347 1.7970414 -1.3016151 -1.4647287 3.7480867	(-)-alpha-gurjunene is a carbotricyclic compound and sesquiterpene that is 1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene which is substituted by methyl groups at positions 1, 1, 4 and 7 (the 1aR,4R,4aR,7bS- diastereoisomer). It has been isolated from several plant species such as Anaphalis nubigena and Jatropha ribifolia. It has a role as a volatile oil component, a plant metabolite and an antibacterial agent. It is a carbotricyclic compound and a sesquiterpene. It is an enantiomer of a (+)-alpha-gurjunene.
14821427	-1.6501744 2.7941344 -0.3238257 -2.8583574 1.9183393 -6.0693827 -3.7998903 4.2840776 -4.13114 1.7518014 3.8558621 -6.497657 2.2319424 3.2220829 2.4190447 -1.9480021 1.8444984 3.3580596 -9.717884 2.50766 -5.2470655 -2.1672924 1.5902525 -8.928771 -0.8723922 2.1178243 -1.5096818 8.00033 -4.098687 -3.6976395 -1.1548246 -3.2315269 2.1776793 3.655652 2.9673393 4.219724 -1.6212757 8.248387 -0.7924827 3.4350188 -1.3275685 -3.2415674 -1.35104 -4.353796 -3.8784688 -2.1597807 3.3611906 0.22471714 0.8614534 5.207748 6.031167 1.1807246 5.2307243 5.381967 1.2357365 -4.9129553 -1.5343184 -4.4259357 -2.4838088 -1.5794762 -3.9721172 -3.2855868 -0.5725923 4.8717623 1.6630774 1.4525275 -1.7249968 -2.1572788 1.6055055 0.8256153 0.5115695 1.0133407 -2.9207401 3.098887 -2.7035258 -0.53783417 -3.539797 4.7482667 5.405221 4.700295 -1.0342594 -1.8418715 -0.072919846 3.4210458 -0.11242791 -0.7973888 2.7997067 0.3260265 8.18645 -3.6433911 0.3067107 0.8287195 1.5687072 -0.40715045 1.3040508 0.71383834 0.9913545 -0.920236 -0.1471155 2.4972897 0.69711727 -0.3905629 -5.79063 -2.5822487 -2.1144848 2.8145137 2.36431 -3.4713302 1.8622314 6.121452 -2.9536364 -1.0078169 -6.052794 -0.82635266 4.4026027 -2.5555282 2.6526077 2.4606233 4.7090697 7.4978986 6.817167 0.07637681 -6.5127177 -1.1012203 6.307667 -10.7860565 6.215847 7.3924737 0.713368 5.616039 9.214342 -5.023081 -7.399022 2.998984 8.026119 2.268829 1.001072 -3.3183773 7.1873116 5.4748974 -6.6708717 -0.10084213 -0.6525147 5.08021 10.496833 -9.412924 -2.501127 4.841632 -7.726739 3.1832113 4.894951 -0.8656105 -11.848891 1.0078359 -2.4762087 1.2815363 6.1342845 3.263372 6.787716 -4.431504 -4.988741 1.7238349 -4.6000614 -5.9654346 6.232983 -2.9701796 5.5126567 6.4901476 -3.1989894 1.6524911 1.0105857 3.8474429 2.8180919 -1.2859893 2.3502843 -2.346537 6.38747 2.4893985 -7.5590386 -5.7821574 6.0075364 -0.083703846 -3.3267102 -0.5250804 6.797991 -0.00020191073 -5.822905 2.9113173 1.0875214 4.244543 6.1185293 4.279163 -0.9955157 -0.3632915 -4.4546943 0.465752 3.6078184 2.2625847 0.82939285 -0.65632343 -1.4841595 -6.774796 4.9805164 1.8744037 0.23781802 -2.3081293 -0.24809857 0.12970722 2.784375 3.5375774 -5.1677537 5.200907 3.3349893 -3.9896474 5.769542 -0.10616806 -4.6614413 0.74505275 2.3650348 -2.7233992 0.34234396 -1.8161421 -5.8285165 0.68814474 -12.392174 1.088242 1.2807357 -2.555481 -0.6541209 -0.089004286 1.6166464 4.6930556 -0.74318343 -3.367218 -0.927499 0.6969341 5.280311 0.5992734 -1.0198847 1.1395711 1.9248785 -4.9173975 0.05613681 -0.9246971 1.4316353 -0.5186682 3.661566 0.41874146 -3.7985294 5.843784 3.8275752 2.5978904 1.7737986 0.23641379 -3.372307 -0.8189983 4.5573287 -8.368312 -0.7748819 -5.004791 0.916668 -3.4891214 -3.4087267 -1.3068594 -2.7441027 0.6060041 -1.115365 -2.3572905 4.244263 0.3336243 -0.34520763 -4.114364 1.7969762 8.647578 6.933803 1.1438817 1.1664908 0.56276155 2.896389 -4.1385083 -6.7193284 -6.0827074 -6.504664 1.3036716 5.497271 -1.6506317 3.6677246 -2.275978 5.974549 1.0576501 5.301575 2.9318771 7.4451275 -2.9963572 3.5403852 -4.3094997 3.2125807 0.2695487 3.687163 3.76243	5-bromo-3-indolyl decanoate is an decanoate ester obtained by formal condensation of the carboxy group of decanoic acid with the hydroxy group of 5-bromoindoxyl. It has a role as a chromogenic compound. It is a bromoindole and a decanoate ester. It derives from an indoxyl.
122198285	-0.9077926 5.592026 -6.5682797 -4.5400276 -2.780795 -9.393967 -5.3944325 3.1848054 1.5551786 3.094559 6.1802807 -9.088458 -0.12955138 10.516244 3.9011414 -2.6569908 10.010095 -1.5384017 -17.424923 4.651818 -2.094448 -10.485 -3.2624912 -3.7631736 1.3862158 -2.4196863 1.436394 10.467024 -3.2353215 -6.5972357 -0.31197715 -2.8998942 3.84812 7.54561 4.5675216 4.4851966 -2.189909 4.8873024 -0.2754926 -0.16703197 -3.4752402 2.9425647 0.8559495 -9.482898 -0.4638105 -2.0129979 6.108034 -3.0389917 -0.3607928 8.5769 7.030754 -2.456319 3.3029945 5.5885324 -1.2822374 4.125428 -6.880725 -3.8155253 -5.27484 -2.5197885 0.68888146 -1.6357112 -2.4518614 4.1173916 -5.3650446 0.9330937 4.1349053 8.666474 -4.1283503 6.3057323 3.3311589 0.32608274 -6.3827343 -1.2366282 -1.3773905 -6.2335567 -7.2637014 9.820305 9.746572 13.489383 -1.6944346 -6.2331715 -3.423506 5.875362 0.30743557 -3.5389953 0.95396817 -3.620884 9.517034 -5.1032944 -2.0457075 -2.6962693 -2.2129989 1.6191998 -2.2717643 4.6227603 1.0401849 1.3883184 -6.026783 0.3886947 2.5983522 -10.890385 -13.435788 -1.4293635 8.50963 0.10113783 0.49258858 -5.1337056 -2.1576915 -1.093306 -4.884771 -1.6374863 -2.48653 -2.3972893 11.3637 -5.531526 5.363571 -1.2902672 2.29747 10.274126 2.7776675 -0.5401949 -6.859502 -1.8401057 7.5380144 -7.965877 8.261151 3.9112892 -3.8696558 5.2154865 7.392635 1.635198 -11.390797 3.180151 14.454125 4.119817 0.5058242 -1.7202072 7.793444 11.857877 -3.4063969 -5.42026 -4.6839285 4.641313 8.83241 -5.5866785 -4.703637 4.282967 -9.183907 -0.930853 8.043516 -2.4350784 -18.437101 3.8421772 -2.7822526 -0.77264065 10.769443 2.5629883 -1.4646785 -8.853138 -6.068089 1.4000138 -4.2432346 -4.7285113 6.2419615 -6.677883 15.476308 7.1754565 -6.5108852 -8.246901 -3.476937 3.7936008 8.668451 -2.6128783 -1.3465126 -2.3995402 5.353865 4.074499 -4.2851467 2.7064676 3.3842762 -2.7201571 -10.048103 -4.166893 2.7479007 -4.998054 -7.3746934 4.877649 1.0292362 1.9478166 7.0290947 2.8075051 0.8711878 0.22192557 -6.9381976 0.0814678 7.2891536 -3.0731237 -0.56078714 -0.08566979 0.03921853 -12.213002 2.2935216 7.422447 0.4225402 0.79164386 3.16415 -1.4785938 7.4553003 4.4239335 -0.5765741 7.7934337 0.031194475 -2.5402412 5.1975656 1.8374135 -0.501559 4.3016715 -0.84743625 -0.6271981 1.3177896 -8.719885 -4.3502088 0.81444526 -7.126304 -3.4462404 5.5721183 -5.334941 0.762478 -3.9183939 4.3480067 6.693662 1.040526 -1.4617949 -3.4368405 1.8302628 -1.7121073 -2.1735861 1.5022817 -5.4276376 0.0323108 -4.7439847 -6.2692466 0.12791513 -0.45645347 -5.185762 2.9601157 2.0260327 -0.3224436 -1.2611347 4.470122 4.433742 -0.19064 3.6294353 -3.0119143 1.7447534 4.770816 -6.5175667 4.5847025 -5.070543 -0.4344246 -8.518499 -6.2631097 1.7209764 -6.5298796 1.0873964 1.8751168 3.7145603 2.3896127 2.964678 4.366955 -3.517 1.2607799 13.118827 7.479248 -3.5879397 4.0782256 7.938592 0.15054674 -3.7147 -13.093076 -8.598916 -5.093328 6.2896028 5.7124944 -8.792456 1.1192099 2.1236644 9.868895 0.73234725 2.491406 -1.3099498 10.521296 -0.9072633 -0.5996766 -8.457682 5.722526 -0.38882864 4.0043635 7.748072	Desmethylanhydrotetracycline is a member of the class of tetracyclines that is anhydrotetracycline in which one of the methyl groups attached to the nitrogen has been replaced by hydrogen. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a tautomer of a desmethylanhydrotetracycline zwitterion.
439769	-0.34967616 5.355143 -5.145826 -0.55451834 1.2815415 -10.36785 -5.028087 -0.36086768 -0.98005337 7.042018 0.32426417 -8.95851 -2.6528823 -0.52565134 0.019798247 -1.8272758 3.4360502 -5.3772154 -14.993657 4.770055 -1.4821382 -4.1679688 -3.4485493 -2.4782927 -3.030332 1.6896315 -0.65837204 3.8789833 -1.4842346 -6.0801992 -0.62520874 1.7221481 1.0716637 6.5023046 7.7249913 -2.8148968 -6.9481854 3.1183345 2.9016466 1.7769234 -7.603755 2.9856064 -3.2052028 0.9354861 -5.93076 -1.32387 -2.3900034 1.4366758 -3.9282508 8.202119 2.0436113 -2.0917315 2.5961275 -0.3415983 5.6420574 0.76807666 -3.5646434 1.483574 -3.9164662 -3.5036297 4.7517934 -3.686405 2.9679632 2.6854155 -4.8944087 2.7205524 3.0165458 5.35105 -4.072248 -1.4599082 3.1804428 4.4401402 -9.490721 0.042959243 -1.270544 -3.9712894 -5.1399403 2.4446874 1.3471957 6.364653 -4.7904987 -6.0380373 -8.049981 6.695549 1.8436857 -2.5475216 3.7014625 1.0504593 3.6260598 -0.7202108 -1.1673955 0.45913544 -4.3786564 2.5938325 -1.8343112 -1.9974979 1.5394485 -3.0495253 0.101339966 -1.2255268 5.744477 0.24493171 -6.5853157 -0.17864543 7.910616 -1.0191033 3.0935397 0.35878336 -1.3206013 2.5722053 -4.6436267 3.8550181 0.68782306 0.37699783 9.277739 -6.069418 3.9743507 2.0313838 3.0389905 4.1778316 2.7457376 -1.9169527 -4.804028 -0.6464476 -0.22501223 -5.820217 7.563586 6.477583 -2.684637 3.7181082 4.0411897 0.6249809 -3.0947073 7.4020786 5.7617764 -2.7258434 0.6142491 -0.8337503 7.31291 4.1441574 -1.7415569 -2.3751743 2.4933388 0.15942082 9.486536 -1.1444706 -5.490167 9.149503 -8.728022 1.0949073 4.486261 1.7801181 -1.4547331 -0.030404896 0.89189845 1.8252151 9.5657835 4.516309 6.776028 -2.800158 -8.437388 -1.906778 -2.0904505 -0.9038779 2.6889892 -3.1828527 13.846749 3.6111407 -3.5451689 -3.6070325 -0.78901786 4.5831585 4.2363896 0.36925024 1.1751133 -0.79464054 4.917978 5.416742 -2.5767117 -3.9683118 -2.5695121 -1.1749818 -4.3104005 -3.0231752 2.3998446 -0.84289265 0.58383226 -5.9142313 4.5072074 1.0792042 8.780146 4.527665 1.1816243 1.7719665 -5.4730387 5.4479976 3.0485854 1.5777297 2.5671115 0.025582254 -1.5952837 -4.010496 1.4606183 4.85503 2.5568817 -1.0148236 1.5100998 2.4514375 3.1111603 5.0445123 0.018735498 3.3537326 -1.932519 -1.9989755 0.89466286 4.5153527 -0.36309975 1.3050288 2.5709245 -2.1259272 -0.33081403 -5.8555546 -0.06420487 3.8276837 -4.35875 -1.5712311 -5.0303273 -5.171316 -2.4543958 2.4633367 -1.0903915 0.3635623 -2.7463102 2.6639304 -1.5079067 4.946238 5.5210786 -1.6842868 -1.0433471 -3.6757116 0.31213444 -0.32384676 -1.6247143 2.2156591 -0.55087626 -2.4608383 1.390841 -1.8542871 2.2182374 0.6875589 3.4169586 -1.0570886 -4.905332 7.2484293 4.0596824 9.962147 1.0359488 -8.953071 -0.5843827 0.4346753 -1.7387676 -3.5883512 -0.5264003 -1.7586089 1.73539 -0.6554383 2.7521951 6.1688538 3.387897 1.0576544 -5.9998417 0.9324914 1.7987148 1.0946251 3.3211238 3.047985 1.0712065 -1.4527688 1.8499957 1.5272889 0.4605833 -6.3794937 1.3701769 -3.3292847 3.716575 -6.044001 -0.7633842 -2.0343785 1.4097104 -1.1474628 2.0031881 -6.202705 5.488098 0.11082522 0.7974854 -7.3973126 2.5335689 1.1020684 4.5189996 4.4845014	2-deoxystreptidine is an amino cyclitol that is streptidine in which the hydroxy group between the two guanidino groups is replaced by hydrogen. It is an amino cyclitol, a member of guanidines and a triol. It derives from a streptidine.
128853	-2.6831875 1.6324939 -1.4978538 -4.047955 1.1342615 -9.028133 -4.6330624 1.9734383 -0.65323573 0.5264697 8.941846 -9.425292 1.7951962 13.471659 10.615189 2.404968 7.0260158 0.28129902 -13.696996 5.1843123 -3.647311 -8.600666 3.378929 -6.973294 3.9420283 -0.04894732 0.005966139 9.162976 -3.3126714 -0.977784 -0.8337409 -0.95459723 5.1963964 4.289997 -0.46667057 3.8152692 -0.12183975 1.8691616 1.5122308 -3.1585324 -2.5154312 0.00922662 -1.2529864 -8.506829 4.2308145 -0.8374791 9.37159 -4.6686125 3.7631822 11.086803 5.964418 0.89982486 3.0961027 4.5555754 -2.2406397 4.487629 -9.860176 -2.4378896 -2.3357494 -1.8869177 -4.636654 -4.9086485 -1.9669834 1.6175749 -0.14861614 -3.386593 1.8634964 2.5105617 -3.1149015 5.8748603 6.690257 -2.0654979 -0.5840457 0.8817457 -4.159414 -6.0452456 -7.9196444 12.269783 10.236955 7.479135 2.0298352 -5.0938544 -1.1312535 -0.62734085 1.7735869 -1.5135114 -0.85782206 -3.6456437 12.07114 -4.3392477 -0.5102066 -8.740636 -0.9900976 -0.7563169 3.3051841 2.292741 2.1883345 1.3456751 -7.1112123 1.270356 2.918744 -9.461725 -10.173434 -2.9295611 6.9804997 0.5742114 -2.067618 -2.6987903 3.5583448 -4.966186 -6.3608775 -1.7647108 -2.0468662 0.088997796 9.387765 -5.9399824 0.8869735 -2.6995552 3.0174885 9.145908 5.7487435 0.19316494 -6.931761 -3.2318828 9.34086 -6.691598 3.920682 7.226352 -6.97885 1.1720967 0.97707766 1.4686749 -9.549389 -2.8564768 12.92821 7.782818 -2.9166768 -6.3576303 6.2757015 8.423018 -4.888531 -2.6382942 -2.6296835 5.3853297 11.872984 -8.760374 -1.8986299 -0.5635688 -7.512519 1.19243 10.243688 -2.8794422 -16.808567 3.676984 -4.8049736 5.529642 8.042693 1.745723 -2.5529525 -8.757824 -2.589624 1.1686027 -0.060051948 -3.7824948 10.306403 -3.9139357 12.591537 3.9389281 -0.40996537 -6.408297 -1.115506 3.3766024 8.084716 -3.3502753 1.9999713 0.13819277 4.943341 0.6866545 -4.4833364 4.8516364 3.7251732 -3.8810565 -11.724767 -4.4710693 4.998447 -3.243695 -5.74413 3.351343 -1.0180537 3.3606927 5.45881 -0.16455567 1.468744 1.428527 -9.362253 -0.21804644 4.988337 -3.618768 -2.3878148 -3.7048373 3.4465554 -9.832443 3.8877554 1.587737 -2.5402513 -2.2105246 -2.2229273 -1.5306959 5.5558915 1.9669521 -1.9101129 7.8568497 -0.7330378 -0.85672283 3.9818616 -0.15246738 -1.4409729 5.6039243 -0.55191183 -4.9508433 2.21942 -8.336767 -4.983678 -1.2331699 -5.9626856 -2.1494305 7.3562655 -3.6660466 1.3986182 -6.655884 5.5946574 9.35118 3.4623625 -1.5031449 -5.664126 -0.5542437 -3.6144779 2.1051579 -0.05412653 -4.126429 1.3585507 -6.9432178 -5.713276 0.39472568 3.9317067 -1.1702015 1.8542267 -1.3194135 -1.1336206 2.5093522 0.377952 7.452685 3.005441 3.3097594 -3.9945369 -1.1528808 2.3300693 -7.6418695 1.8891492 -5.7013607 0.34226573 -6.694052 -5.46458 4.48159 -9.00608 0.8203307 0.65868014 1.3504611 0.7892614 6.04877 4.532571 -3.4384906 -1.715468 14.080057 8.859027 -2.0300076 5.2690315 6.6533093 3.9086668 -0.24863929 -8.999082 -7.1602407 -4.619867 5.9568014 7.99694 -7.1413155 4.407239 -0.8160622 7.8801246 2.5378232 0.24642402 0.57293105 6.46122 -1.3362758 2.3567593 -4.875456 4.548525 -4.806785 3.837874 2.4068723	Delphinidin is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at the 3-, 5- and 7-positions and a 3,4,5-trihydroxyphenyl group at the 2-position. It is a plant pigment responsible for the colours of the plants of the genera Viola and Delphinium. It has a role as an antineoplastic agent, a biological pigment and a plant metabolite. It is a conjugate acid of a delphinidin(1-).
132282461	10.104659 22.370955 8.209574 -11.717869 7.0875754 -30.236494 -6.179357 18.191833 6.317413 16.380276 19.913862 -16.589657 -3.4679432 9.170996 6.7164173 -11.38267 7.1187606 0.728021 -42.24587 14.766414 -25.083263 -24.800648 -21.263067 -24.233595 -21.894821 12.441209 5.109841 25.023605 -10.625162 -18.4104 0.049385563 -4.6586866 2.3706338 20.069666 29.317497 11.104915 0.25714305 28.502716 -2.4822366 7.247115 -17.859003 -4.6805134 -3.5581949 -8.221866 -21.000727 0.9035987 6.8324504 1.4449368 -4.364995 15.215245 27.553263 -1.6692737 19.038877 11.142998 24.182785 -8.910814 1.6637124 1.0698285 -9.100451 -13.035787 5.406522 -17.23315 8.314059 21.522606 -0.66495705 -1.5423082 8.006791 2.6111503 7.4702306 -4.258783 0.82141787 7.542859 -24.901867 12.166644 -2.7540922 0.95301557 -24.554491 14.452789 7.2929215 8.36191 -16.492203 -13.63679 -1.3283882 11.667767 5.387068 -4.315672 15.112383 9.215906 24.28213 -13.32999 -3.2825584 2.76833 10.024578 2.0728714 -9.2353 -2.1775012 17.194492 -2.6373699 8.4774 6.0998087 15.454074 10.2057295 -15.777914 -2.3649144 -3.1238747 2.3240345 0.8177859 -3.1420321 9.846802 28.056942 -23.483608 -0.50559956 -14.196933 -3.8288546 21.49833 -3.677317 -5.8362427 3.7304196 20.403542 19.430996 28.084318 -0.68203616 -29.989855 -2.1932664 16.082905 -38.66087 36.210396 22.7017 -6.787935 25.836163 17.661041 -4.5387154 -23.761698 24.759796 33.26442 1.9238636 13.169797 0.39390373 35.360863 19.807869 -5.8700185 -5.0875654 4.648976 19.495548 36.56691 -31.138899 -10.246586 37.59401 -29.91928 3.1598065 18.451212 3.295078 -26.826586 2.9016478 -8.92696 8.418784 24.62312 27.848421 34.53788 -13.055372 -23.919006 4.560446 -25.016203 -14.169877 14.3636465 -11.291958 35.74134 20.46137 -23.740662 2.3875816 11.516171 20.06812 10.876111 -7.349445 -0.78577745 -7.6412854 33.389 15.047524 -5.9901247 -11.911176 -0.33588117 0.76053894 -12.9954815 -2.6465108 15.07909 1.7290611 -3.8650222 -5.686711 6.321008 4.0188274 17.504417 21.264648 1.7131294 -2.4645267 -6.656321 8.34023 4.0465517 -0.2305057 1.4553409 1.0708843 -12.130012 -10.508777 15.063601 22.82724 5.522736 -1.2586797 2.1914215 -3.760737 12.353455 14.520757 0.5585613 1.4485561 0.09259574 -3.7277734 -1.8427988 12.386047 -6.7273755 5.628945 16.734795 -3.7050853 -4.372887 -4.9420433 -12.1128435 11.434608 -26.641182 -11.616757 -9.850527 -0.20532377 -0.18878813 2.6499274 -1.1388189 14.641616 -6.6647005 -8.2099285 0.28817928 1.7423338 27.547337 -5.1994553 -8.00874 -7.046668 5.5547476 -2.961037 -0.47056916 -8.649277 16.607748 2.712197 4.7583475 -8.472066 -5.4694242 2.3417346 18.112213 7.7203717 4.193981 3.032846 -0.072283916 8.725886 9.363736 -27.949883 -10.125224 -5.576872 -3.624127 -11.858513 -3.4919653 -5.9976873 10.097348 -5.637373 8.7872 0.91150546 16.244492 -8.013016 -3.677392 4.301312 15.319217 -0.35804448 25.683163 14.726106 -2.5905697 -17.577883 5.547638 2.5124807 -0.34144604 -8.846804 -10.255768 -0.7896918 18.797287 -9.545287 -2.1765976 -9.806118 14.699542 -0.09405258 19.707283 -0.5945297 22.33576 -6.3801656 7.0178638 -23.696228 -0.45301867 7.7328277 9.348711 11.56308	Oscr#25-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#25-CoA; major species at pH 7.3. It is a conjugate base of an oscr#25-CoA.
5460659	3.587151 2.3751774 -2.2277122 -2.1960688 -3.425725 -1.3718557 -4.208244 -0.43182445 0.3325477 6.5476375 2.917625 -1.4387178 -0.43052548 7.422188 1.967269 1.7174417 7.2339616 -2.2880962 -2.589014 3.4825673 -3.2414327 -5.8443294 -7.797327 -0.66876376 -4.372996 0.24527825 0.5134684 8.544054 0.39729667 -3.1024787 0.55991364 1.3766994 -1.8082286 1.9223686 6.189226 -0.9550417 -0.82706344 3.230121 -3.0159967 -0.3218963 -3.032919 2.7395766 8.791437 0.17303823 0.9740923 -2.7963583 1.4029905 -2.6499238 -2.0193317 3.083068 4.4094353 -3.5758178 3.7821846 -1.0437167 2.627765 4.5861197 -0.041837644 4.5376816 -0.90308285 0.65892017 4.290412 -2.3990264 -2.7915993 6.8689656 -2.0385044 0.14499915 0.463758 1.1155088 1.8853431 -1.0850685 -1.2126541 2.3913202 -3.7571766 -1.1246495 2.644304 -3.5425122 -2.5739639 4.977861 3.202767 2.6280046 -4.4321623 -0.59190315 0.303244 5.2185016 2.9252295 -4.2458014 2.6729758 -3.983646 8.702838 -2.6186109 0.7721664 0.5043043 -1.7039652 3.3068838 -2.500431 3.166728 -0.881761 -0.72373074 -2.3098478 -1.1510177 1.9282099 -7.07933 -5.206836 -0.62060505 2.4820788 2.063212 -5.761474 -5.4855275 -2.2788467 4.9151473 -4.5477467 1.2841309 1.1104095 1.1939621 2.9174626 -4.425378 -0.0022941604 -0.8509843 3.8856494 4.322969 0.9008316 2.3108895 -0.38823688 -1.0956196 4.7702494 -7.0790305 5.3576045 1.8665918 -2.4026046 5.6348023 2.877355 1.6305832 -8.253065 3.404649 6.247647 1.8757606 1.7647375 2.0715265 6.1399703 5.0236616 -3.5854304 -0.12216788 -0.1851945 4.346775 0.2937076 -5.346134 -2.88692 3.2133029 -4.0519447 1.3363626 -3.927377 -1.320813 -3.6352491 2.2978454 3.3940454 -2.541229 2.6508396 3.9188294 3.6389918 -2.4732153 -3.69441 1.3087162 -3.9989047 -2.934126 -6.328413 -1.2654089 2.8688483 1.9971051 -3.399668 -1.0314897 -0.3988483 1.5801123 0.5422868 1.784851 -1.3814398 -2.0973024 -0.9410332 4.7037773 -0.27611494 1.7752874 0.0070186257 3.6366816 -3.2403169 -0.9948578 3.6328914 -1.2551167 -4.6016693 1.1798656 0.32926977 1.3302951 5.0176167 3.8004906 3.6745405 -3.1121676 0.5855481 0.070011616 3.8608773 -0.40715382 1.3277259 2.5532157 2.2344437 -1.2472366 3.837836 4.7312307 1.1986634 2.4631493 1.8225613 -0.5636147 0.8596111 4.196919 0.25041443 -0.17365757 -2.9121447 -2.8113751 2.1842709 1.404286 0.48900533 -3.2519577 -0.814861 0.69739574 3.3891299 -0.5094284 -1.8455619 0.25521517 -1.4698292 -3.2612126 -1.3983333 1.6215161 -0.1823284 3.1450238 -1.3826646 -0.90448594 3.980922 -3.7225533 2.2550862 2.9557083 0.9756127 -0.13367245 -0.34010518 -5.777549 -2.2260582 -0.118932664 -2.164969 0.2077401 -4.1901093 -0.69964707 0.8441651 2.809161 -1.2765286 -3.444582 1.0609713 1.7935526 -0.14797688 0.91315424 0.3238423 3.6838443 3.9020257 -3.2304866 2.0023222 0.17906803 -5.742936 1.2626452 -4.229961 -2.1211627 -5.772301 -2.1430686 1.1351372 -0.9364292 3.368049 -0.33998188 -2.0903308 -0.0978567 -1.7632569 4.6262546 2.4993725 -4.363838 -1.8175619 -0.87958014 -1.9372938 -3.9661705 -7.9523697 -1.5141659 -1.4043387 1.1910348 -0.7104458 -6.031512 -5.7298093 -1.0322322 4.604401 2.5089016 1.7799103 -1.252685 6.2816825 2.3254733 -2.8350024 -6.9824696 1.6069981 -1.2659111 -0.8513219 3.7761755	(+)-5-epi-aristolochene is a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene substituted by methyl groups at positions 4 and 4a and a prop-1-en-2-yl group at position 6 (the 4R,4aR,6R-stereoisomer). It has a role as a plant metabolite. It is a sesquiterpene, a carbobicyclic compound and a member of octahydronaphthalenes.
123852	-0.088961154 5.1627445 1.4465514 -9.678725 3.877472 -7.6790175 0.08882554 11.27833 -9.991728 10.091811 5.7589407 -8.540135 3.0806825 -11.028637 -1.9406158 -9.879362 0.2754879 2.1112523 -12.504787 2.7071803 -11.083983 -10.627843 -6.409111 -20.337477 -2.319807 14.676851 6.155714 9.734631 -6.4662867 -13.989411 -2.781273 -6.978667 -2.0140696 13.192719 5.699258 7.2000465 -7.2796106 21.472652 -0.36896312 13.935455 -4.7706423 -10.8400955 -2.4593132 -2.3058515 -14.334319 3.6776426 -2.6619098 2.1440957 -5.6490316 8.465211 7.917174 1.5237641 8.775428 9.812671 9.387254 -6.422351 6.6335535 -2.5480027 -0.024107642 -5.591669 -3.5716755 -5.846373 8.297766 10.96287 -0.21384126 2.557601 4.0615854 -1.3577336 3.1540158 -1.2939484 0.94060105 3.710709 -12.60958 6.1773067 -6.6689053 -3.5022569 -3.0750082 0.38187808 7.094704 4.1149883 -10.969446 -7.152829 -5.7207556 7.2039905 7.3241186 -1.323756 3.9194946 10.834541 12.094221 -1.9607983 0.57959497 12.697248 0.61349154 5.7975245 -4.224008 -0.9300093 4.3787923 -4.2503266 6.310328 7.3389487 5.016537 3.9557252 -6.5186663 -2.4801683 -8.792148 2.449337 0.95467925 -2.5633912 3.1417475 14.975744 -11.479075 2.590044 -15.405509 -1.3415012 1.3103791 -1.2415609 0.8889463 6.656699 -1.175261 14.408684 13.426542 1.170996 -8.584003 -1.9575856 4.6692176 -19.2936 14.758134 12.547115 4.006551 12.906912 20.435719 -9.363299 -9.477338 12.438188 9.308361 -2.5168223 2.2339194 0.2788484 22.517403 0.13296384 -9.328099 0.7716642 1.7411709 9.260306 12.2836 -19.57021 -3.5633092 14.113406 -12.387099 3.3240223 4.855275 -1.9124006 -7.242212 3.8419292 -6.4591346 -1.3228357 13.55065 8.779474 19.231363 -4.5340796 -17.864988 1.7780126 -11.368494 -10.165279 9.056481 -5.1183105 11.166859 14.551832 -10.928547 8.602527 3.540881 7.568585 1.3884493 4.5068684 -0.1560483 -7.8446846 19.891932 13.180647 -20.180176 -17.7728 9.01405 0.22553402 -9.765989 4.59603 10.018153 5.9606285 -6.3426046 6.7562113 3.6757843 9.77165 10.9324255 16.527596 -2.0216696 -0.5052409 -5.1063843 -0.37148434 4.7851253 10.9937525 3.9188366 0.6804074 -11.403256 -7.8706803 6.28208 8.852847 -0.71149665 -10.172908 5.0106683 7.060079 -0.47006106 5.3940754 -4.1293273 4.221448 9.597793 -10.489683 7.6542597 -0.01048626 -14.249498 -2.3854413 8.866241 -0.47298878 -1.7332085 9.613793 -9.376104 8.856403 -21.841171 0.1312589 -1.3626411 5.095638 -7.765805 5.1439185 0.004928112 3.590735 -14.532048 -8.408399 4.270356 8.578373 11.169758 -2.232522 -1.5417448 3.1807578 3.8180783 3.115097 1.7632372 -3.4457357 1.8881671 -2.630106 5.3752027 -1.6691446 -7.0156746 9.173175 13.624858 -0.993441 -0.4584024 5.0750275 -4.8545704 -4.630618 11.582845 -10.653185 -2.7101054 -7.315601 6.8102818 -11.656152 0.93242943 -3.772809 8.060928 3.6370556 5.928577 -1.4696195 12.888459 -4.152464 -9.203715 1.0165347 11.79745 5.879655 8.8234 5.5140505 -7.4693823 -6.637716 3.4232297 -5.1910825 -10.962921 -2.269259 -3.9753942 -5.0058002 12.544349 2.1309052 7.029908 -0.21818906 8.241393 2.321817 17.35113 -0.36066133 7.4689174 0.32323527 3.0508864 -14.431005 9.8089695 5.5408564 12.0099125 6.251534	Desferrioxamine B(3-) is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine B It has a role as a siderophore. It is a conjugate base of a desferrioxamine B.
71581018	7.6271553 23.303831 5.4812937 -9.598069 6.745005 -27.09657 -5.021802 17.107563 1.1409733 16.784012 20.243057 -17.591578 1.6814234 7.8342834 6.0104322 -10.107407 10.038526 3.2800908 -38.80862 14.759742 -19.943659 -19.6341 -18.433125 -22.8318 -18.10335 10.87687 5.466118 24.287987 -10.283993 -17.739286 -0.30963078 -3.606 2.3940303 18.479803 25.158482 12.216706 2.8824396 25.941406 -0.14636657 7.53187 -11.886658 -4.562285 -5.7660437 -9.013771 -24.732466 1.7366244 6.70221 1.4864805 -3.8065288 12.976955 24.58519 2.7210252 16.372963 14.896022 19.9434 -9.02372 2.0639312 -0.9270764 -7.179236 -15.368229 4.194814 -18.099304 10.894707 23.964375 -2.896779 -0.29047865 6.129924 1.4766433 8.722152 -0.12506631 2.8685794 6.6857915 -23.73507 11.327723 -1.3477335 4.3407035 -20.043146 13.919933 8.1381645 7.7172346 -11.437592 -9.86399 0.32096475 15.249265 3.4328086 -3.1523783 11.764888 6.9979935 22.737799 -15.531161 -3.054442 1.4250042 12.908109 3.0233395 -7.0644455 -1.5894824 14.873435 -2.938289 8.022292 5.9998546 12.775849 10.273996 -15.435854 -2.9195664 -6.428552 0.9344033 1.449667 -0.19466762 10.58847 26.947525 -20.456284 -2.2702644 -19.180271 -4.783126 13.083374 -1.8403194 -6.058984 6.361757 16.528599 19.581528 25.355608 -0.39338535 -24.320927 -0.8534438 15.645257 -32.655643 33.796192 22.684902 -6.133282 26.801771 19.828388 -4.140281 -20.789558 21.91951 32.060123 -2.0943038 9.871393 1.0519348 35.06305 18.950804 -4.0774474 -4.8031826 5.463072 19.752491 32.64858 -32.609375 -9.794514 32.0275 -29.02762 4.0980554 16.198788 -0.324642 -29.085283 5.614436 -10.045203 7.7344723 21.31596 26.025286 33.417274 -14.254487 -21.716599 4.2617426 -23.90506 -13.575655 13.992444 -10.662492 31.89999 18.331898 -18.626558 1.9980445 8.002836 16.568935 12.563569 -4.341578 0.77137375 -5.1627474 32.550922 11.762762 -8.104524 -9.0474205 2.6720061 -1.4911107 -10.000117 -1.4906766 20.692871 4.3144507 -4.697623 -5.0215507 5.187236 3.0702271 16.897274 19.00906 3.6329122 -6.132542 -4.145983 10.284134 6.136799 0.24785922 0.97715664 -0.77053654 -10.753751 -9.994068 14.31469 16.202372 4.5093484 -0.96534 2.8559155 -5.155567 12.866206 12.49703 1.6181643 5.6076484 4.9548235 -3.2752366 3.5256858 10.096148 -7.3364067 4.159541 17.306202 -4.111887 -6.096455 -1.3700444 -12.360616 11.459021 -27.298674 -6.605968 -10.458308 1.7049522 -2.0742102 1.4635295 2.4034414 13.339613 -9.24803 -8.846659 0.27418593 2.3128705 24.50259 -5.373002 -8.49799 -7.7395144 4.736019 -0.665189 -0.4730491 -6.1861267 12.252203 0.10822 1.0507033 -9.255808 -6.719035 5.942827 19.78044 8.362077 3.9898694 1.8122698 -0.64264655 5.0285287 10.44814 -23.235697 -10.386866 -6.7544236 -0.95577306 -13.757966 -6.5101027 -5.146818 8.790416 -2.7606063 11.58165 -0.5569708 13.7920885 -8.877048 -3.7025704 4.1317368 13.727423 -0.07667948 20.60979 13.888168 -5.543734 -13.442183 4.383482 -0.9017282 -3.0892107 -3.0680263 -9.729287 0.37911063 16.700872 -5.5318456 1.6797518 -9.386921 13.7052965 -1.0674744 18.354698 -3.2768219 17.833609 -6.2809024 5.49377 -19.31332 1.3105177 8.836051 7.874721 9.746312	(9Z,12Z)-3-oxolinoleoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-3-oxolinoleic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-3-oxolinoleoyl-CoA(4-).
11526671	-1.4301949 10.816265 -4.9377 -6.566199 -0.5300503 -8.440445 -6.7905684 4.3122563 -8.126202 4.300604 5.9738092 -10.103852 1.1621311 6.784539 1.063061 -4.919038 1.5832348 2.2727222 -12.897569 6.3283873 -8.413997 -4.798647 -2.4774826 -10.64462 -2.6814687 -0.14941333 0.1572775 10.44157 -4.637535 -9.116409 -1.5297385 -3.6770844 2.86223 8.472415 3.0416868 7.356342 1.3107078 3.763921 -3.3765948 2.978891 -4.05069 4.5027413 1.7806233 -4.14196 -7.875883 -3.5446084 10.32098 -3.136104 -1.9222723 4.3901267 10.805916 2.276674 5.2222996 4.740606 -2.168391 -1.886201 -0.8931756 -7.3214784 -5.9388704 -3.526063 -1.0860968 -2.7197764 1.89867 6.61224 -4.1484523 3.6893 2.3840256 1.4388766 -1.6512836 4.1226935 0.2201662 8.051798 -7.177625 -0.9270586 -4.196925 -3.2202742 -9.567359 9.128426 8.448254 10.929569 0.6775394 -7.5587254 1.8944873 4.6115417 -1.2208533 -1.8957237 3.783679 0.24530885 15.418952 -4.220804 -6.049495 -8.672043 -1.2877305 4.9977455 -2.325991 5.6990075 2.1015856 -1.071415 -7.1941633 0.9079065 -0.997719 -6.3050375 -9.996856 -4.6445203 6.1030674 -0.6740667 -0.40174812 -5.7079034 -0.8849555 8.627784 -5.617611 -9.139791 -12.602207 -3.8304768 8.7458315 -4.245818 6.921458 3.3920307 0.19023055 10.165151 4.282325 -4.6955543 -10.157381 -1.2047517 12.152426 -12.238236 14.963714 10.167933 1.2707618 5.8950095 12.0146055 -1.9733735 -13.616323 7.5459547 12.220874 2.0989127 -2.0966082 -4.728123 6.4446263 7.1616793 -4.9789333 -1.5652475 -0.84485507 6.897459 16.755209 -10.268705 -3.6799781 8.027688 -10.84566 2.7581553 12.293971 -5.993646 -17.21707 2.5953772 -2.274285 -2.5609965 9.510536 2.8841412 4.8624854 -13.659522 -4.550595 -1.3321109 -12.193192 -5.7703953 6.2287736 -7.790159 18.716694 7.3409977 -6.797439 -5.4342084 -1.9640979 0.456098 11.927344 -1.291399 2.9669485 -7.2285743 8.909906 5.159707 -9.254437 -2.5866811 8.66581 -0.3503196 -7.6612554 -2.534127 7.2331214 -0.26138192 -7.4962707 6.91715 -0.7742638 -0.29486036 13.466851 0.8095562 2.0125694 -3.327745 -6.8817344 -3.4561877 6.1676397 1.7066172 -2.0193727 -1.0279492 -0.5455053 -14.932342 4.345799 8.60967 2.4060903 1.8799521 1.5709264 -4.2285924 9.057611 4.960444 1.7094321 7.703493 4.9814725 3.1092463 7.6163874 5.657199 -5.2214756 4.72657 -1.2055001 -3.6154337 5.790957 -11.928081 -9.7153845 -3.8862534 -16.33614 -0.052982986 7.543411 -3.7542138 -2.289011 -3.2977374 3.1312485 12.019908 0.5285384 -4.8133445 -2.209076 0.8299839 -0.029277235 -0.6233262 1.7578516 -2.231646 2.7019458 -7.8484697 -4.2916465 -1.2590036 0.028313436 -4.2569046 5.5009437 0.13150063 -6.3695116 3.93223 7.9607267 10.251945 4.4691076 -0.10676515 -7.626215 1.8479317 7.668029 -6.1495757 0.7154907 -8.715724 -2.5191333 -7.2085853 -9.567727 3.7923331 -5.7840266 -0.48475575 -1.5959681 4.17317 3.468242 4.01131 1.9468516 -2.774986 2.5628514 9.784991 16.062391 -5.9617496 4.1977224 3.9143038 -1.3408281 -1.7182319 -11.761982 -8.861841 -6.8713274 8.942571 8.555314 -4.3659863 4.5247607 0.40564448 7.5107675 -1.6787353 4.337173 -0.09613964 12.018986 -5.7073646 3.0971427 -11.061854 2.1037352 2.3862977 0.77126 6.739591	RO4927350 is a carboxamide resulting from the formal condensation of the primary amino group of 4-propanoyl-1,3-thiazol-2-amine with the carboxy group of a 3-phenylbutiyric acid which has been substituted at position 2 by a (4R)-4-[p-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl group. It is a potent, highly selective inhibitormitogen-activated protein kinase 1/2 inhibitor. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of 1,3-thiazoles, an imidazolidine-2,4-dione, an aromatic ketone and a secondary carboxamide.
24779290	4.3972487 7.122484 2.1078815 -6.6162314 6.503352 -5.7202606 -1.6993394 6.66225 -5.3955345 4.5239825 10.92241 -9.453931 1.5579466 2.3561938 -0.50078934 -6.356822 -3.0837755 5.549293 -15.540207 1.3668314 -7.772093 -7.0898027 -2.342687 -12.396054 -8.10881 9.200582 -1.3214957 13.231906 -6.9594417 -8.881479 -0.14611132 -5.6404834 -2.5100887 6.933406 11.0574465 8.450586 -4.6212506 19.271196 -2.43687 5.6193395 -4.8584967 -9.215083 -3.307406 -4.929296 -13.258738 1.7355297 2.4877322 0.12618977 -0.5101197 3.7728927 11.555124 0.9248884 8.717226 2.8855586 8.694861 -9.376107 0.49806377 -2.2715964 -2.7737265 -6.260562 -0.6320116 -12.0892 4.096997 14.680483 5.4470096 2.9792967 1.0760194 -3.894423 6.5489807 -4.2450886 -0.9535505 0.43659645 -6.252224 7.9200897 -1.3861101 3.7912278 -6.5054703 8.028973 1.9060698 5.2114625 -7.4456544 -2.243491 0.19950885 6.2182627 0.3867444 -1.1408291 6.9537477 5.2290297 17.011644 -5.269729 -1.004194 6.1796727 8.108824 -3.347151 -3.3206017 1.1655209 6.246696 -1.7151693 8.299253 9.281655 8.483189 6.321581 -3.9549968 -1.2070142 -13.106291 4.0123634 3.1306386 -3.2780166 5.9065228 14.59292 -9.795452 3.908832 -12.88531 -1.5032223 6.047205 4.611251 -3.077189 3.1061206 7.004434 9.942733 15.665748 2.7630384 -11.961691 0.10691378 5.1254435 -25.307814 14.495115 15.907986 1.7420326 10.278001 13.44651 -9.409274 -6.692923 6.8678102 8.834024 0.40497246 7.166543 2.676277 18.06181 1.3029265 -7.7042685 2.6921344 0.5300441 5.5440273 16.660315 -17.328344 -3.4385247 17.51435 -11.343125 1.0197147 6.555568 1.417281 -11.411673 1.8313745 -6.9683824 7.147328 6.0780807 14.85703 19.035486 -1.6611667 -10.318304 5.519532 -9.854122 -8.4765415 11.98713 -1.3208574 7.2716856 11.939472 -7.139883 9.663505 10.092964 14.268506 0.13787034 0.43748617 -2.9016953 -2.067065 21.348137 5.025809 -11.253255 -15.25458 0.92655474 3.3784695 -6.451263 -4.392637 8.137199 5.3935666 -3.9986048 2.4623458 4.669967 8.059973 6.6671047 17.55483 -2.2195063 -1.9755123 -0.5341714 0.7417199 0.26973027 7.5063887 4.007862 2.5047462 -10.702702 -2.2475023 4.285912 4.5529265 6.0225067 -4.437892 0.080726124 -0.6546442 1.4498553 3.6789958 -6.589132 -2.848002 3.5156782 -9.686669 -3.3590465 0.7052431 -5.891367 2.9000564 13.392465 -2.8752465 -3.4834998 6.1104007 -6.1225405 3.5265124 -19.798006 -1.5633652 -6.9779873 -1.3929965 -4.1817007 7.0238514 2.7351847 5.8107123 -5.687905 -7.0042453 3.1595104 0.08814176 13.749359 -0.8160815 -6.82037 0.5588016 0.08461327 -2.1570988 5.163553 -5.6604657 6.1276 3.3946877 1.8877714 -1.6613053 -2.7417953 8.125943 3.5839293 2.2571235 3.4216032 1.107747 1.3908579 -1.7671638 5.1081715 -10.655296 -6.866336 -5.329847 3.7126691 -5.998295 -0.67294365 -7.763619 12.046027 -1.215036 1.345396 -7.4027205 8.571307 -4.229421 -6.806558 -2.3581867 5.0802503 0.534001 6.1126647 14.096771 -3.1396809 -8.436714 8.391407 -4.6871376 -2.2239087 -5.0316553 -7.9425936 -1.7859272 11.574975 2.5164852 3.9504988 -2.1583319 6.0293083 4.5475903 10.350335 4.2874174 8.150711 -2.9768941 8.306988 -9.041496 -0.7217508 4.396333 5.2444935 7.627309	1-hexadecyl-2-formyl-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and formyl respectively. It has a role as a mouse metabolite.
121596231	-10.206795 10.96177 -16.683495 6.479067 -7.0521393 -8.286738 -2.2691247 -5.100544 -4.062636 0.728409 -6.4269347 -17.06111 -0.54987335 13.231442 -4.609013 -0.01674819 -0.4591811 3.669189 -16.827393 6.25878 -15.0837145 -7.6877284 -5.0501714 -10.694932 -10.875357 6.1719866 -1.4989687 13.58514 -7.3256607 -8.146433 -1.1935377 -6.591811 2.3999343 14.404786 16.469696 6.100572 -8.170216 -6.3148327 -13.750207 2.119747 6.8630304 1.1980717 -6.3622804 -5.984488 -14.049576 -12.334224 7.6120763 9.0427265 7.0074024 9.368343 7.5249248 -2.5400252 7.0788813 8.236324 -1.2930019 -2.8980832 3.773188 -3.4975822 -5.4246397 -4.5714946 -5.4988246 -3.1185417 4.536983 16.239643 -9.386454 -0.09407246 12.321615 17.69225 -1.5449812 -4.9997525 -4.4358764 18.528183 -17.374508 -15.75183 3.9120817 -10.785945 -16.778172 19.274263 14.653865 20.015654 6.002258 -4.5153136 3.4753356 18.434656 -0.2722233 -1.6716149 10.2937 -2.4069011 23.366283 -12.287949 -5.1449814 -9.52907 -2.018639 4.4184947 -11.002996 18.666382 -0.82040155 6.4135537 -8.898228 -1.559705 -3.3889468 -13.60965 -16.666622 -2.1327875 22.299627 -2.6086082 0.65384936 -6.010722 -5.1017613 18.048494 -6.516054 -18.34312 -20.157007 -4.823578 14.880504 -5.5217905 11.330594 2.3922894 7.0862064 17.443394 4.5745425 -2.4490957 -17.849867 -1.0849782 17.374985 -22.047703 28.788479 9.086619 2.916618 16.870548 22.782534 -13.716211 -18.487751 10.288714 23.844309 1.7217115 6.201874 0.8352127 13.116793 15.054328 -9.333601 -6.7306333 -5.5022364 14.449372 19.660582 -6.890448 -4.68861 9.239577 -13.793183 -2.8712234 1.6627717 -5.1821523 -37.488693 6.50304 1.7974972 -13.602985 18.146868 3.6446974 7.897845 -21.106525 -3.0411599 6.2188954 -22.546944 -8.52798 3.3045707 -7.303219 19.668974 14.241381 -4.8854203 -13.91882 -10.6571865 13.334328 10.834946 -4.4585395 -3.2229161 -15.437808 5.723076 20.753336 -10.07021 -0.79867685 3.4816923 0.69963676 -5.9169765 -10.218062 14.456224 -11.386415 -3.7499857 15.937656 11.087529 0.46895528 16.819523 12.4368515 5.517411 -8.825047 -4.517309 1.4714389 7.670223 5.1849575 -0.51203793 -0.16737342 2.627837 -15.002906 10.247959 14.514287 0.6096347 6.055527 5.5755453 -12.273525 2.5056834 1.5655061 11.231566 3.7588673 3.815056 0.30971092 12.027166 9.542352 2.9652586 2.7940254 -7.80732 -3.4725382 7.7995787 -25.422976 -6.8263254 -5.69565 -23.83131 -9.161326 2.3209372 -7.0939484 -5.7410836 -1.2051384 3.6613228 10.851104 4.789528 -3.6451526 6.0356584 -5.5380387 7.1094923 0.41137993 6.9753833 -3.6419194 0.21462983 -8.567722 -1.4443698 1.6130342 -0.3990872 -8.083781 0.84969026 -2.2450106 -0.9785807 0.52720964 18.973967 8.412715 -7.0021176 7.3570247 -10.107596 7.7333913 11.290228 -10.788493 -0.81781447 -1.8548043 -5.248969 -6.770445 -22.875628 5.6986523 -11.5118 3.0908647 3.1562202 3.7456477 8.007471 7.477055 2.067816 -11.811361 -8.484838 12.200812 14.339454 -10.260823 12.236397 7.463225 -4.384597 -16.30709 -22.972504 -7.689746 -11.363381 15.1337805 16.083364 -11.6572075 -8.098871 4.9291716 18.819284 -0.6643286 2.7368007 -8.117765 22.395939 -12.533585 -3.5220246 -15.570107 3.40266 -4.2159667 -4.439669 4.46493	Lugdunin is a thiazolidine-containing homodetic cyclic peptide that is isolated from human nasal bacteria. Exhibits bactericidal activity against many major pathogens including methicillin-resistant Staphylococcus aureus (MRSA). It has a role as a rat metabolite and a human metabolite. It is a homodetic cyclic peptide, a macrocycle, a member of thiazolidines, a member of indoles and a peptide antibiotic.
130689	1.9033892 7.6157713 -2.493174 -2.3805287 -7.35671 -10.684576 -4.815192 -1.960002 3.9466245 10.505765 7.2201934 -6.235868 -2.6816278 9.878735 3.2336242 1.2937459 12.198612 -2.77907 -14.198794 7.46717 -5.3001366 -13.522802 -8.266318 -0.28481528 -6.871516 0.81998247 0.19830382 13.369821 0.3552806 -6.973118 -1.1600275 -1.6412016 -0.32160896 7.5541453 8.571454 1.9667548 -3.6435783 7.7707615 -3.9322078 0.6954117 -5.7932673 5.5550284 9.552515 -5.3026366 -0.87135005 -3.6460204 1.525975 -1.9623455 -3.8677123 6.7942023 8.384478 -6.162552 6.865324 1.1439419 4.7106853 7.4811244 -1.2949069 4.2074037 -3.4939952 -1.8581294 7.627482 -4.9636106 -4.7394834 10.11956 -4.781494 -3.3193867 5.1509223 6.3693757 1.8113852 -1.7682047 -3.9972165 4.422792 -8.526465 1.6584796 4.8300204 -5.630536 -4.451645 8.4831505 4.442685 6.1029873 -3.075332 -4.9131427 -2.4153268 7.0548444 3.0593982 -7.9986477 4.506595 -1.9607992 12.161806 -3.7112648 3.7061734 -0.5883369 -1.5676978 2.8985636 -3.55158 6.83065 2.3551896 0.65368617 -4.8950167 -4.8404093 1.2154307 -8.92685 -10.721871 -2.914395 7.518719 3.2141204 -5.788221 -9.290809 -5.2189827 10.373858 -10.037202 0.11230068 3.0280824 0.16731952 9.67775 -4.2846127 -0.8313844 -0.887384 4.4502335 5.1326194 3.260951 1.4706933 -7.2462735 -3.1409297 8.889823 -11.863165 10.174316 5.7529917 -4.8599086 10.608536 5.1616397 2.7888455 -11.152716 4.454514 11.79971 5.4958506 5.5962915 3.5104473 10.470699 9.153859 -6.0795918 -0.422379 -1.8159554 4.268114 5.576873 -8.253882 -7.728774 4.602332 -4.817501 0.756891 -0.54216266 -2.559255 -9.753552 1.3941123 2.589906 0.74844754 9.273921 5.0962577 6.063212 -4.02498 -7.7868443 1.5052795 -7.0196753 -3.8451715 -7.6894193 -4.213594 13.555381 3.5714602 -13.031683 -2.5993183 1.6694078 5.458243 4.199822 0.6743019 -0.033281952 -4.491608 5.301108 9.863243 -2.443417 3.172655 -1.5081332 5.1974807 -10.622954 -0.9546201 5.123889 -0.6000633 -8.318087 4.3849826 2.5577354 2.33088 7.93977 5.729328 5.781629 -5.4796658 1.5935043 2.1143672 11.787317 1.3158263 0.897078 2.71637 0.18366781 -2.1917853 4.9949794 8.305291 5.3675356 5.026084 4.4969907 -0.053951383 4.0328994 8.008935 -0.30385926 2.300793 -4.3560395 -7.2294664 5.0076566 1.5583304 -3.1363254 -1.1710562 1.0051775 1.2559134 3.9833615 -5.5041623 -3.424875 2.900957 -3.8676405 -6.460921 0.13727224 2.9734323 1.2259415 2.0167818 3.8341556 4.1629953 2.2344418 -4.1407104 0.3337417 4.6075034 3.3601387 -1.1053523 -3.6364994 -9.647697 -3.5067172 0.72964555 -5.515732 3.7869685 -5.4007726 -6.2615952 0.11780735 4.116364 -3.327685 -5.394406 4.3095365 0.90774155 -3.976236 1.4656754 0.6183392 5.7341576 4.047966 -2.7196329 2.950122 2.1687722 -6.6595926 -1.9233906 -4.060344 1.8145263 -4.316873 -5.1207957 2.291313 -2.4957702 3.1509364 -4.608116 0.2357807 0.3520702 -2.961647 7.90706 10.596791 -0.49412724 -1.5248988 -0.81452817 -1.3646781 -5.2831154 -10.509757 -4.086184 -2.0800824 2.8597283 2.6935308 -7.0603733 -8.278793 0.6298822 8.642485 2.9069738 3.0933826 -3.6138012 15.158112 0.51240796 -2.9330034 -10.551996 5.2553287 -1.9482157 3.9878287 7.59634	Methyl prednisolone-16alpha-carboxylate is a methyl prednisolone-16-carboxylate, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone-16alpha-carboxylic acid.
114778	6.335928 5.8938327 0.30152363 -3.5727022 -3.394342 -4.848081 -6.012171 -0.72805774 0.5786712 7.4845676 7.02367 -5.186258 -2.7766616 9.413962 3.8928254 -0.22600901 11.281505 -0.74746805 -9.030005 5.376707 -3.7606297 -9.137535 -8.045518 -0.00562533 -5.085029 1.6874573 -0.7216366 11.354432 -0.43718144 -4.430945 1.5816469 0.097259834 -0.21283007 5.1249027 8.281311 -1.0449337 -1.5059749 6.487296 -3.6282861 -1.757808 -4.9627075 3.287514 11.311783 -3.5017693 0.6019017 -2.2698748 2.3995302 -1.4027936 -4.2242875 4.3645587 6.702916 -4.8227553 4.3950853 0.9997023 0.26244906 7.645757 -2.999232 5.1044593 -3.1714058 -0.94181705 6.986985 -5.889201 -3.5465522 10.45287 -2.454956 -2.9111161 1.5576528 3.1141572 1.2558298 -2.0756085 -5.753493 1.0914853 -4.5589337 -0.18259929 3.730445 -3.8620567 -1.2939787 11.395631 3.9595177 4.9830165 -1.6789004 -2.6212776 -0.11625981 6.150068 2.3315299 -5.9025927 3.3817732 -4.4272966 10.011757 -3.8034828 4.927002 -2.1297293 -3.9485626 0.12055233 -1.5384321 4.301888 -1.302751 2.7946186 -5.882027 -1.8889879 -0.21508715 -7.5375686 -7.208583 0.13539869 7.9003773 4.6083207 -3.55992 -8.081248 -2.3047054 6.464131 -6.5439115 2.631954 3.6203187 -0.35246187 10.0494 -5.116404 -0.28210372 -2.1908736 4.5827374 7.2802954 2.1643376 2.4478493 -5.9599595 -0.8992755 9.017163 -10.18461 5.923205 4.0986476 -2.7948263 6.590162 1.3557526 1.2235098 -8.374086 2.7118158 9.794085 4.312153 4.116254 0.15570481 5.6414614 6.3843565 -4.175153 -0.06883497 1.7624409 3.8993647 3.330279 -4.59482 -5.7461567 4.4039497 -3.9430194 0.24839258 -0.57948184 -1.1606174 -7.0216665 2.0204616 1.6389363 0.083627984 4.6224647 3.811841 4.349998 -4.3829966 -4.0952067 -0.03987681 -4.7104936 -2.8636801 -5.358004 -0.47525033 10.97896 2.0896797 -6.4020734 -4.095521 -0.17851739 4.101087 2.89961 -2.043094 -1.7846106 -2.1009984 0.7569612 4.446814 -3.4145298 3.2972877 -2.1335008 3.2645347 -8.028831 -0.8071594 4.44891 0.009699613 -4.2951436 1.5886941 1.2992793 1.4750621 6.255054 2.3565552 1.7907896 -3.5954502 0.94388 0.7043066 7.742744 -0.26609522 1.276563 3.4055543 2.5170298 -1.7193456 3.2768514 7.022428 4.3788023 2.709565 3.2179773 -0.6093699 3.2470841 5.8177395 -0.8054634 1.5342325 -3.926173 -7.1131973 4.0709434 1.406912 -0.25585738 -1.9216038 -0.7374727 1.1221731 4.4242506 -7.626458 -3.0579097 -1.288615 -0.38131928 -6.3021307 0.0021807551 0.7586472 2.8972523 3.8583634 0.6304306 1.9367218 4.9725 -1.6015457 -0.998838 1.7759997 0.60234 1.5565768 -2.0417778 -8.742025 -2.9677386 -3.1814983 -5.7051525 2.6236095 -4.774846 -2.6239164 -1.1933057 3.5623503 -4.0077357 -3.203705 2.1681378 2.351586 -0.6977085 1.576439 0.36241296 5.1761646 3.7612522 -4.163347 0.9758222 -2.030241 -6.6023436 -0.69472563 -4.0898867 2.0404072 -5.393804 -5.1441092 0.18876427 -1.8673195 3.2121987 0.20854822 0.9846889 -1.6764679 -4.2045884 7.596758 8.641638 -0.9927993 -0.5646014 2.9506614 -1.8489456 -4.0426307 -9.435357 -5.244439 -2.0912588 4.2306023 1.2460681 -6.4631786 -7.5426955 -0.35840037 9.462781 3.7023833 2.368718 -1.760978 13.442651 2.6871934 -1.504518 -9.237344 3.7079973 -3.6978638 2.091284 7.616277	Kahweol is a diterpenoid with formula C20H26O3, isolated from the beans of Coffea arabica. It exhibits antioxidant, anti-inflammatory, anti-angiogenesis and anti-proliferative properties. It has a role as an angiogenesis inhibitor, an apoptosis inducer, an antioxidant, an anti-inflammatory agent, an antineoplastic agent and a plant metabolite. It is a diterpenoid, a member of furans, an organic heteropentacyclic compound, a tertiary alcohol and a primary alcohol.
68148	-0.465888 1.9145888 -0.7745919 -2.3204014 0.11874777 -2.4326434 -3.4354095 2.215363 -3.6880634 2.82967 3.1344876 -2.7252371 2.3298368 4.586459 2.2090344 -0.53615725 2.9892757 -0.0810273 -3.697073 1.4831194 -2.5794983 -1.0322028 -0.8176946 -4.24681 0.22509506 -1.4403675 0.12341368 3.9667706 -2.1068873 -0.8078848 -0.842849 -1.2385336 0.44165814 0.6456274 0.61488163 1.482647 1.0997578 1.8180227 -0.34724563 -0.08206956 -0.6286708 -0.93852985 1.8803564 -1.5515465 -0.6975636 -2.0949605 3.2088013 -1.7273179 -1.0027213 2.7556958 3.0569453 0.35418326 2.0934095 2.4772272 -1.1913158 0.58933645 -2.7742252 -1.2302386 -1.3274528 0.43934956 -1.2767245 -0.5463487 -1.388284 2.4623325 0.47891724 0.608444 -0.35731322 -1.4310178 0.8197984 0.9554101 1.2753541 0.658499 -0.05976943 1.3733248 -0.8820769 -1.0284173 -3.088063 3.6985626 3.3006704 2.9162886 0.29383752 -1.1993854 0.4605 0.1782231 -0.2113003 -0.30435896 0.09236458 -1.1621349 3.875689 -1.20398 -0.64707506 -1.2574558 0.41004133 0.4195407 0.66609013 -0.3736893 -0.001188837 -0.7204922 -3.3426414 0.3259591 0.057601452 -1.6465278 -3.5990236 -1.6991353 1.1435894 1.4025058 0.20797732 -2.1268764 1.6340648 -0.029991727 -1.4407814 -2.3567784 -3.1028738 -0.88760716 0.987659 -2.1149912 1.013257 -0.84046125 1.2290411 2.9785755 0.7731001 0.24476452 -1.8377676 -1.0905509 3.7506258 -3.358938 0.12262365 2.5945728 -0.14090519 -0.3023577 1.8452147 -1.2178078 -3.7963338 -0.028054766 2.8294504 1.0726025 -1.0508375 -2.0542738 2.461523 1.70434 -1.819196 -0.20324527 0.37422103 2.4090078 5.0010657 -3.9266596 -0.46459597 0.9830282 -4.524116 1.8140182 3.1230133 -2.111302 -6.0368752 1.8642945 -0.16366498 0.22106098 0.70525384 2.1583176 1.7677287 -3.237382 -1.0665847 0.6299974 -0.6074536 -1.8022225 2.9527402 -0.2855456 3.7362072 1.9314822 -0.41351593 -1.4047767 -0.41156694 0.007491 1.888035 -1.3173753 1.3138199 -1.3682708 3.3829012 -0.94629383 -2.7414453 0.7976116 4.0834007 -0.43071026 -2.342424 -0.8971164 3.8798614 -0.5916637 -4.218171 -0.06805943 -0.6951071 0.9163588 4.14811 -0.15867761 -0.38375664 -0.7740858 -2.6444042 0.72055066 2.8031156 0.07444015 0.92983615 -0.15291718 -0.320491 -4.831425 1.8497201 0.98966044 -0.7447268 -1.2869548 0.05824919 -1.9408271 2.5761077 1.1903564 -1.0721166 3.6665478 0.80302346 -1.0634729 2.3210511 -0.22370048 -1.0696788 -0.3650541 0.9424311 -1.8476104 0.83645344 -1.837722 -3.0209117 0.4570963 -5.327941 1.3811237 2.0680578 -0.8098476 -0.80804145 -1.4330215 0.8769025 2.632807 2.1824446 -1.9627974 -0.5654805 0.15667875 -0.34070212 0.015689246 0.22816893 -1.443697 0.43136537 -1.6443161 0.45365307 -1.3091167 -0.050917685 -0.8142378 0.90873635 -0.6812257 -1.868498 2.220492 0.5295614 3.500832 0.9108286 -0.61111075 -0.5756197 -1.2207881 2.3777146 -3.3519888 -0.72746146 -3.1077387 -0.041352563 -1.3909683 -3.4341495 -0.44620204 -4.0818458 -0.23026276 0.66588795 0.58451587 1.0988003 2.5109937 -0.63923615 -0.7842165 0.03677489 4.034073 3.4443016 -1.7558246 2.2024825 4.4108706 1.3455672 -1.0049456 -5.0220413 -3.563544 -3.7538388 3.1305356 2.049376 -2.10856 1.4533063 -1.1646881 3.4262598 0.9871911 1.4001856 1.031264 3.8740835 0.595651 0.97654486 -1.0035602 1.6029168 -0.4769533 0.2449035 2.297118	Chavicol is a phenylpropanoid that is phenol substituted by a prop-2-enyl group at position 4. It is a phenylpropanoid and a member of phenols.
75898	-0.49136946 2.2484245 -1.6296444 -0.7650654 -0.23139021 -3.906662 -2.247613 1.328138 -0.57811934 0.18338166 2.1770473 -3.3343742 0.4901064 5.248004 2.546189 -0.20484652 2.0797803 1.498717 -4.153504 1.6263655 -2.0615077 -3.135813 -0.8929752 -2.0112715 0.89594936 0.8049059 -1.3467782 4.5091767 -0.9584489 -1.7796047 0.06695536 -1.4320552 2.755255 2.1090014 0.32910454 1.7979275 0.6546888 1.0257543 -0.82797307 -0.92142856 -1.3119893 0.72322613 2.0917573 -3.0008821 0.4903382 -2.0403807 3.5145438 -1.8695222 0.5847787 1.9869531 2.3808148 -0.15027851 1.9723829 1.9082099 -0.6951494 1.5439298 -3.4907682 -1.9260347 -0.588025 0.17786592 -0.75466 -0.3864798 -1.5215437 0.56518453 0.16977197 -0.65668964 0.6347409 0.6832305 -1.5113995 1.7699776 1.6276891 -0.3944539 1.0891776 -0.07218301 0.22215402 -2.5522466 -2.8971813 4.472585 4.5088725 2.862317 1.3706576 -2.3457184 0.9895904 0.3137972 -0.0017278343 -1.1631 0.6538502 -2.3707495 5.0427895 -2.8766434 -0.34939656 -2.7602036 -0.8014129 -0.5312222 -0.36888438 1.482081 -0.3037226 0.6795442 -2.7360597 -0.17828485 -0.7736236 -4.467183 -4.171894 -0.83877736 2.678552 1.2862635 -0.90633464 -2.3371353 1.4483297 0.37758625 -2.2176254 -1.18443 -0.5526588 -0.93383175 4.3126082 -2.0540855 1.5330541 -1.1191728 2.038452 3.6366885 1.1803256 0.33508885 -2.8469489 -1.0213672 4.88742 -4.317212 2.9252539 3.0567734 -1.4344215 2.016875 1.4656742 0.34002322 -4.1626744 -0.8841261 5.5395923 2.9268785 0.45538226 -0.9323349 1.1097646 3.39347 -0.76141834 -0.79099214 -0.13557726 2.715805 3.6843107 -2.5451255 -1.4223663 0.664118 -3.550709 -0.27570242 3.658372 -1.9894274 -7.086472 0.7069874 -1.7992626 0.40685776 2.8962624 -0.89423364 -0.7550111 -3.4142756 -0.47546086 0.5679776 -1.665835 -2.69183 2.7776988 -1.2258328 5.02447 2.0173085 -0.9391205 -3.1929693 -0.86942685 0.80837834 3.3936348 -1.6305192 0.608365 -0.9322344 1.4060135 0.9807385 -1.73732 2.6859553 1.613859 -0.26984513 -4.7915545 -1.8882872 1.5442044 -0.6998099 -2.7920823 0.95237684 -0.05800169 1.0259507 2.9670882 -0.63493896 0.5112262 0.50364935 -3.2766862 -0.17388788 2.8292284 -1.1825708 -0.61743593 -0.74888015 0.89512736 -5.084207 1.6204104 1.8094962 0.65052235 0.1211402 -0.34603807 -2.0631084 2.2623312 0.8119442 0.36214685 2.8425367 1.2278532 -1.0713935 2.090391 0.7147837 0.129471 0.5764554 -1.4973905 -1.2930341 2.1445556 -4.676428 -2.8316193 -1.1043836 -3.042093 -2.2328525 2.5569112 -2.7693455 0.16035496 -2.0602255 2.2728083 3.3052442 3.361393 -0.8306093 -1.101793 0.072781645 -0.97425854 1.3937234 -0.33241624 -2.1444094 0.07190742 -4.2343216 -4.17154 0.5671395 0.22618797 -1.6269275 1.9567983 0.35683304 -1.9257804 -0.36094323 2.1006074 4.5049696 1.2392107 1.2036866 -1.7597574 -0.23890252 2.7714915 -2.332961 -0.8331089 -3.7372816 -0.30774894 -2.2324214 -2.633961 1.7779858 -5.0386877 -0.69231963 -0.4123208 0.075285345 0.72443473 2.3012984 0.8685587 -1.4743344 0.22862318 5.3737283 4.073779 -1.9481053 1.8998525 2.7259488 -0.66304964 -1.1882253 -5.61045 -3.7561476 -2.5817275 3.5339596 2.6214817 -3.3850152 0.37969542 -0.15023461 4.592531 1.0084059 0.26211172 0.4704848 4.202586 -1.1336559 0.9601218 -3.04818 1.9018663 -1.8762121 1.5889531 2.5004225	5-hydroxybenzofuran-2-one is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hydroxy group at position 5. It has a role as an antifungal agent and a fungal metabolite. It is a member of 1-benzofurans and an aromatic alcohol.
11966163	4.9853897 20.830702 4.519903 -6.843196 5.4263673 -26.241125 -2.2860181 14.059733 6.716718 12.480737 14.364296 -14.245137 -2.0493767 9.107836 5.690502 -6.925784 7.694677 -2.3234181 -33.40678 15.85697 -20.196709 -17.84939 -19.795952 -15.117019 -16.478886 5.4457183 4.4221625 17.125774 -6.3961177 -13.819564 0.6348761 -0.0464176 2.7621174 15.941226 19.86574 7.5954027 3.5157106 17.340208 0.1747636 2.3891046 -12.17986 2.0807066 -5.2713804 -7.921507 -18.203598 -0.31536132 7.5748186 1.3727169 -2.1248627 11.460501 19.788782 -1.1064643 11.028055 10.2595825 17.80026 -4.229568 2.9313343 0.27189797 -8.328284 -13.2766905 3.9764578 -11.821449 12.59578 16.507261 -6.8370614 -0.5202165 6.9725447 2.8304894 4.5006485 4.8256655 -0.26826152 8.99128 -20.95978 7.9847593 -1.0504891 1.9945636 -18.702435 9.4368515 5.099789 7.0903606 -8.282937 -8.609744 -1.5488276 9.231474 2.318214 -3.5620303 12.58521 6.7467766 16.777569 -9.705547 -4.704472 -3.2244463 5.534661 4.3686805 -6.0059533 0.9132414 13.968519 -1.4586623 4.4196677 2.0301843 9.787655 8.131581 -11.79013 -2.0535588 0.39456585 -3.923947 -0.096499786 0.8383485 5.9413157 20.809088 -17.498062 -6.032649 -10.970176 -2.7326741 14.465258 -4.001629 -3.1608398 2.6107852 12.73507 13.093661 15.637932 -0.49678543 -25.833143 -0.35093004 10.58807 -19.871353 29.005293 14.753492 -4.407003 19.113466 12.4692 2.5118015 -18.551468 19.811771 27.114128 0.78412986 7.019115 0.52538353 27.749205 16.453094 -2.2539003 -5.4897904 4.409429 16.250568 27.535622 -22.433365 -7.072995 25.642866 -23.2482 4.324846 15.880578 0.103305936 -24.19306 4.4390006 -6.5836987 5.0219555 20.280146 20.246378 23.124153 -12.380919 -13.39961 0.33861628 -21.94122 -9.739509 6.730348 -11.604245 31.881227 10.685346 -15.783082 -2.743738 6.0023336 11.546257 12.876968 -6.3719597 0.48670876 -6.9722514 24.477684 11.232527 -2.360261 -4.1544976 1.1109097 -3.1257138 -7.0245333 -0.86195177 15.109149 1.4780812 -0.9659669 -4.028355 2.7301102 -1.7738187 16.186579 11.187388 3.8976705 -5.3914137 -4.630435 7.333441 3.7212882 -3.8696024 -3.1207542 -2.2861068 -7.166325 -9.982625 12.840571 16.964361 2.2907 3.656541 2.794342 -3.2709658 12.049302 14.082655 5.6063876 3.920783 -1.287 4.8678546 0.56377184 13.384373 -5.7268686 9.229983 12.614132 -1.2750285 -3.818889 -9.515686 -7.490897 9.077617 -15.830787 -10.884674 -6.2347307 3.2980394 1.5643544 -1.7435278 0.46752518 12.946263 -7.266736 -4.561869 -0.13533935 1.8727785 16.499123 -3.459319 -3.9812841 -5.7234917 5.618922 0.88593006 -1.1619284 -5.0609355 12.375833 -2.6445844 0.019884571 -9.125208 -3.8505323 -2.2185276 14.165691 8.405777 5.0075083 0.42954528 -2.467654 7.710922 3.3680034 -20.564722 -4.2858415 -0.4947844 -3.8258715 -8.916561 -4.0160174 -1.4636571 6.1408367 -3.6275253 9.255079 3.8657153 8.477694 -7.005145 0.95591396 5.74164 11.766743 -2.8140597 23.658567 5.3869796 -2.705555 -13.3688345 -0.8613722 2.2065816 1.851502 -6.1524577 -7.3447504 1.4394388 12.7493925 -11.334408 -0.7253251 -5.899243 9.444103 -5.7895465 14.510236 -5.0804377 15.717225 -7.5159473 0.98938775 -18.683992 -3.9829214 7.538409 7.077731 7.037339	(S)-3-hydroxyisobutyryl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyisobutyric acid. It has a role as a human metabolite and a mouse metabolite. It is a hydroxy fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from an isobutyryl-CoA and a (S)-3-hydroxyisobutyric acid. It is a conjugate acid of a (S)-3-hydroxyisobutyryl-CoA(4-).
21627689	-4.9399 5.3994837 0.55986035 -3.5718627 -1.8189758 -10.558458 -8.337306 -1.0348573 -2.5898652 2.2180476 9.771289 -7.2854424 2.238595 9.849157 5.370434 -1.7711304 2.4761305 0.8319894 -13.321571 7.512151 -2.1306283 -1.4934465 2.4353924 -7.7349796 -2.7511022 -2.5138192 -1.9487149 11.662876 -1.6793916 -4.02452 2.7786686 -3.8124824 2.6674628 4.4004164 0.73045516 5.162504 1.3815099 4.0356836 1.2212006 -0.7435878 -1.2786435 6.6135325 -1.85866 -8.289205 1.0339084 -8.85535 6.4523883 -5.1373787 0.9790591 4.895204 9.679986 -2.0574064 3.912649 3.857841 1.2793429 -0.59908223 -2.6503432 -4.630127 -5.9515805 -1.8537577 -3.7525697 -2.396363 -2.6956718 6.6790576 -1.0144086 -0.88673735 2.5365818 -2.091721 2.3351345 4.4472938 0.88216066 2.7893105 -3.1621046 3.9681234 -3.7838368 -1.1803819 -9.952808 9.5316925 6.3145432 9.420655 -2.0890965 -5.0250096 -0.6931003 0.5206981 1.5447128 -4.088316 -1.5533721 -3.0972068 12.744946 -1.3403629 -3.8967786 -5.848784 2.1793714 2.3687925 3.306126 2.6837604 3.7395706 -0.6537093 -2.301585 -1.5517728 0.2403914 -5.506812 -6.033988 -5.032854 -0.14575836 2.850552 0.02131804 -9.661635 2.0424645 3.692931 -2.0648491 -5.468143 -8.301123 -1.2295183 7.8099256 -1.98165 2.9123945 3.1900792 0.90413153 3.232223 3.8780012 -0.5434708 -2.9725716 -0.7936075 7.8517485 -11.557375 8.325546 7.7848434 -3.0202446 3.0339239 5.5837793 1.3985236 -10.66246 4.6041565 8.473141 5.0788794 -2.796207 -1.8199964 5.243266 6.485892 -5.15539 -1.4878535 -3.805335 2.9893992 12.174896 -12.373793 -0.9221578 1.8025299 -5.2773013 3.6348267 7.7548847 -3.0352335 -13.966826 4.1916523 -0.1611081 4.707364 6.1582966 0.6158823 5.740572 -8.393833 -8.330632 -0.6468092 -2.8055477 -4.112757 8.355844 -4.350267 11.854176 8.3988695 -7.1628118 -1.7837353 3.6623788 2.745056 5.3896494 0.3112729 3.87858 -4.1092124 7.9283047 5.7166004 -8.504427 -4.024253 6.743398 -0.050617762 -7.188674 -1.6564922 4.8422055 -0.5511277 -8.25207 4.4770927 0.46518153 2.790668 3.4820735 -1.2665262 2.3962476 -2.6213434 -3.6769602 -1.3802869 5.365094 -1.7925245 0.89095473 -0.029796816 -0.06945777 -5.6486793 3.2123497 5.723278 1.897461 0.2650173 -0.61498225 0.53912485 5.7819085 5.0714073 -2.8198838 3.7470343 0.4611802 -2.0396628 4.2624464 2.7012556 -3.1146448 4.9929028 3.8355854 -0.91906035 5.050932 -5.6628733 -7.9332237 0.7128122 -9.413992 -0.12384245 6.171325 0.51907414 -0.8125951 -0.8893473 3.765826 11.534842 -1.3962158 -5.065551 -0.31024864 1.8325464 -1.53425 0.45214206 -2.8051763 -1.6383758 0.5944121 -1.2200006 -0.95993376 -1.9264693 0.5828378 -2.6234334 2.99317 -0.53283566 -4.687813 2.5782003 -0.09643462 5.6866302 6.648156 -1.1216584 -4.726435 -1.04915 0.5636306 -5.189758 1.5695202 -3.6047668 -2.230178 -5.156678 -4.1208034 2.1934595 -3.8343465 -0.5193106 -4.910176 2.6045446 0.13580325 2.461293 1.7780471 -5.178041 2.5006416 8.247485 11.728682 -3.0677881 2.9512417 4.0860457 3.2971764 0.43342894 -10.273705 -6.1323457 -8.753674 7.368533 6.8809576 -2.4525633 6.920396 -1.4380193 5.647465 -1.4512426 4.494733 2.971755 9.653021 -6.0915136 3.4801035 -5.351255 -1.7897091 -1.3610837 3.1643226 8.387345	Veratrone acetate is an acetate ester obtained by the formal condensation of the hydroxy group of veratrone with acetic acid. It is an aromatic ketone, a dimethoxybenzene and an acetate ester. It derives from a veratrone.
146170818	1.219222 8.213465 0.63617116 -1.8911175 1.1057937 -12.601382 -1.9213479 5.0173097 5.4138517 4.1923513 5.7171493 -6.519667 -3.3779159 6.4597454 1.437541 -4.371762 2.2937136 -1.9840449 -14.340222 6.349953 -6.0125504 -8.509806 -8.284417 -3.76556 -6.2085357 0.5824597 0.33135292 4.8511024 -1.8100979 -6.848175 -0.28325507 -0.8369954 2.420175 4.9739747 8.563298 2.42942 1.5712388 4.8309636 1.4264648 -0.7103817 -5.132197 4.1551523 -0.80194694 -2.1471817 -5.2729487 0.6770473 3.566255 0.80019045 -2.0543902 5.9853506 9.27227 -1.564153 5.660982 4.177219 8.018491 -1.8175123 -1.7626909 -0.59087586 -5.1243834 -2.4708211 3.918848 -3.6073005 3.0140653 3.0658376 -3.8227773 1.6758133 2.933162 2.2024586 1.5389067 -2.0940866 1.628935 3.3497324 -8.142138 2.1547806 -2.3106024 -0.4372156 -9.66748 5.5108824 1.8825119 2.8653111 -4.198882 -7.338404 -1.6146401 1.5014919 0.31028217 -1.2637541 6.643731 3.5600147 5.880441 -3.0820348 -2.8433855 -2.3079255 1.231351 2.0437331 -2.9832773 0.24716394 7.558181 -0.10033683 -0.08057341 -1.0309634 3.1631634 0.6008613 -8.823575 -1.3917072 2.14822 -1.2613426 0.949512 -2.1875005 2.2510448 7.1449614 -6.605276 -1.7126557 -2.014023 -1.5956087 9.783671 -3.0114934 -0.11934062 0.438502 6.8571763 5.6234665 7.758767 -2.0452602 -10.602221 -1.7201831 6.4396963 -9.29205 13.0039215 7.7359805 -2.5938818 7.967637 3.0364087 2.989129 -9.69594 8.697798 13.723613 1.8356541 5.1813245 -0.9978785 10.317088 8.805239 -0.12454231 -1.98882 1.055022 4.861611 13.532338 -6.2429934 -3.3334923 11.805075 -8.231328 1.3045092 7.644759 0.68600506 -11.330356 -0.28577054 -0.0048398823 2.6690998 9.804315 6.6123433 9.2720375 -5.14087 -7.680306 -0.06559718 -9.999406 -3.5704207 3.279149 -6.4761147 16.194641 4.609597 -8.199954 -1.2205566 4.8847876 3.6205559 7.112206 -2.9182248 0.25017977 -2.535889 9.075814 5.2769446 2.2513654 0.87139875 -1.9889736 0.9430228 -4.692279 -1.056772 2.8485734 -2.4038453 -0.33634686 -2.388021 0.6525707 -2.338579 7.3674994 2.544207 1.7961124 0.59224886 -2.9214725 3.0658026 1.7452766 -1.4745921 -2.3439138 -0.5813704 -2.9299386 -5.345334 3.6854217 8.178576 2.704953 2.8073857 1.4169495 -1.5697861 4.983034 6.013965 1.3570557 1.1366193 -2.1366286 2.4161272 -1.1240993 5.071076 -0.5869241 2.9307919 3.5816486 -1.7602694 -1.2619158 -6.986923 -4.5167503 2.5623271 -4.656038 -5.1017504 -2.2117202 -2.0283492 1.2939829 -1.4282057 -0.6650382 5.038788 0.32543483 0.14263171 -2.0294719 0.22592208 6.4319096 -1.0010065 -2.979686 -3.2570765 2.0295484 -3.0588903 -3.652926 -2.5995548 5.011611 -0.092784196 2.2898307 -1.9083745 -1.2475166 -0.9250957 4.54875 4.220747 1.6021433 1.1887248 0.06840916 5.41446 0.55819434 -8.406582 -2.808345 -1.3215653 -2.293873 -2.2077656 -0.87909055 1.7536457 0.17733014 -2.1652753 1.2294996 2.4604836 3.3347588 -0.57368195 1.096452 2.6015837 5.042311 0.4943651 10.759242 4.7555904 2.7761924 -5.023859 1.6812158 4.0142207 0.62490654 -4.933523 -2.4543803 0.84382045 5.291836 -6.210563 -0.7523859 -4.5817103 4.663485 -0.1738634 4.619556 -2.1680913 9.826306 -3.4077642 1.9463651 -7.2281103 -3.0521593 0.9436563 2.9321413 4.2273974	N(4)-acetylcytidine 5'-monophosphate(2-) is an N(4)-acetylcytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.
135398609	4.3041344 16.021551 -0.11228447 0.2240046 0.1636349 -11.579199 -3.3223248 8.22762 4.0074053 2.7129052 10.123895 -7.7307324 -1.8478626 9.683944 -0.04425957 -4.0017824 -1.4723935 2.5827868 -16.488884 6.4996634 -12.565997 -9.240186 -9.121536 -3.813641 -10.74662 3.2448823 -1.7254798 5.6807036 -4.051688 -6.524244 -1.2526532 -2.754766 1.7136858 8.688843 10.906608 6.58053 1.3226429 5.086888 -3.3388562 -2.0698893 -4.6135445 0.62416506 -5.312947 -8.18539 -7.3399844 2.7843697 5.6811666 0.2500292 -2.24506 -2.2603366 13.735269 -3.4647546 5.7810726 5.6957316 7.6545987 -4.904996 2.0936267 -3.7822332 -10.359339 -5.1191635 2.6594498 -2.8794904 4.1317925 6.4293704 -0.606347 -0.3145642 5.0904145 4.076023 2.443294 -1.1072004 2.7293181 5.7708197 -12.194235 -1.9460261 -0.9773021 0.39621815 -9.687228 6.0254574 7.001892 5.6898355 -1.3223262 -9.806406 0.96027297 1.848192 -2.221019 -1.5142276 10.469968 6.3265815 9.288897 -4.3081813 -3.435947 -2.7763553 2.3775594 -2.0872781 -7.51951 8.309377 8.258428 -3.1727965 3.1654377 1.2834513 6.8806157 1.1155403 -9.53225 -4.238899 1.0609179 -5.7026463 2.3878403 0.08295506 2.830733 8.678946 -8.690428 -7.1118693 -5.818978 -1.4992137 14.447118 2.1542556 -1.4852755 -4.6507196 8.035786 4.808888 10.51748 -1.3703828 -20.895813 -0.49584877 7.3443065 -9.367342 15.263146 9.634691 0.8130573 10.727314 6.6788764 1.4896947 -12.052961 4.7065053 16.403292 -0.3319014 9.494894 -0.15937284 13.58041 8.036578 1.576165 -5.9264126 -1.7011149 10.122353 12.521484 -6.597692 0.42635626 14.611776 -8.102578 0.9720742 7.06923 5.4340343 -21.253077 -3.9862943 0.37417936 0.97933406 13.58351 9.873898 6.1859317 -6.58803 -2.4293375 3.212536 -14.012398 -3.8938956 6.5014234 -9.184177 11.4219265 3.007824 -7.233472 -0.35054427 2.3373225 5.071137 6.4560337 -8.759956 -1.1582751 -3.1490014 12.697171 6.197628 9.198877 0.060990375 -3.7845552 -0.60407305 -4.495408 -3.4334257 5.1963577 -4.6426353 1.387413 2.3966393 6.277979 -2.1428378 7.8374233 11.6448345 1.2644924 -3.2868614 -7.8857613 2.54703 4.5772123 -3.4045556 -6.179643 -2.8020742 -4.8918185 -6.454914 8.429832 9.583221 6.7043524 6.530124 -0.226325 -2.4641588 9.193851 7.084471 3.0466194 3.3289807 1.6258878 5.8856964 1.1180555 2.6849377 2.3843951 5.2384667 6.2788134 0.33497402 -1.567703 -12.6762 -3.648698 2.1707492 -10.324829 -8.837823 1.3544192 -6.3252 -1.3521459 -2.9556315 -3.1612232 8.02978 -0.21628453 -2.3268094 3.135606 -3.9143138 9.000254 -3.7388113 2.4686825 -2.906943 5.852946 -5.8406634 -2.1958551 -5.7997184 8.93761 -2.1822922 0.7619338 1.0215738 3.6675377 1.7355225 7.945929 2.1412864 4.053895 4.699363 -0.6286524 3.9304523 2.0920997 -10.395465 -0.6487526 -1.3977103 1.1929644 -3.81254 -2.8833387 0.5149403 0.24245556 -1.2638807 0.33605456 -0.0834329 5.1346984 -2.4394228 1.7498012 6.3186426 3.1192648 -4.482066 12.211341 4.660431 5.0649123 -9.145969 0.7511225 0.95945704 3.881977 -7.622067 -6.7684956 2.0004983 9.674757 -7.3968277 -1.5495825 -1.8597736 3.0299265 -4.1617203 5.145718 -1.565089 8.810089 -8.534716 1.6390435 -6.0486503 -6.2623825 3.689823 2.803209 5.3666034	7,8-dihydroneopterin 3'-triphosphate(4-) is tetraanion of 7,8-dihydroneopterin 3'-triphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 7,8-dihydroneopterin 3'-triphosphate.
15544671	-4.459659 7.6540213 -5.2893744 -2.1216087 4.835731 -2.8521428 -16.59404 0.53182507 -2.9792428 3.2121096 9.880218 -7.590556 -0.42129803 11.397509 0.41501147 0.32839176 7.043453 -0.57043886 -18.36374 8.819346 -11.563996 -0.27028465 -0.28101793 -8.793095 -5.9769287 1.5518445 -0.284423 8.509117 0.6862468 -5.4400363 -1.6777086 0.7852077 8.7732 11.803147 -0.041078612 5.990049 10.882201 2.4136133 2.2365131 -4.4798503 -5.403124 -3.1603532 -0.065954655 -4.4212484 -8.240786 -5.088431 12.330288 -9.922677 0.38877335 0.2574863 8.481715 4.125343 10.45469 3.4025862 -0.9917463 3.7809455 -1.3707988 -6.4484644 -8.447842 -5.503607 1.733106 -1.8162405 3.345633 5.295154 -1.496464 1.1215422 2.541755 3.4115102 -1.6205178 6.5447917 -1.0587586 7.425787 -2.9695508 -1.9665815 -7.529331 1.7662983 -1.5981356 4.544115 13.944853 6.48845 6.105285 -2.5136738 1.4300241 2.9851136 -0.3166233 -3.3514163 3.087931 1.203011 14.2054405 -1.3720766 -10.080386 -12.327361 2.2093124 0.3966794 0.058666065 2.8387296 1.5969132 0.7783487 -6.5652533 5.1290956 4.4616613 -1.3627659 -3.3744075 -2.4568887 -1.1023257 3.725771 2.706033 3.9212563 -0.71310806 7.6615596 -5.068721 -4.8742986 -2.96729 -7.134989 2.0933793 -6.1706586 -1.7880263 5.519459 2.3762443 6.0078177 7.0471826 -10.471988 -9.0995455 -1.9580238 5.8307123 -6.02869 14.69616 6.714632 1.3591158 6.0735755 7.2876577 -4.302995 -14.722629 8.691579 13.437238 5.80359 -0.969201 -6.710372 5.3046603 6.948469 0.4128456 2.0806446 5.86956 7.9982586 9.427304 -16.587372 -8.347803 8.842858 -14.044085 1.6251458 8.107224 -6.5873704 -9.350935 4.799509 -2.6315534 -3.3267102 6.8263535 4.653435 -1.6152676 -7.102686 1.0176697 -2.112787 -9.3216715 -1.0859663 1.5564716 -10.732126 17.097853 3.1955347 -2.503632 -4.6351547 -6.4634895 -5.3782287 16.277805 -5.1129704 10.070479 -9.522011 7.618923 -4.17406 -5.206639 2.4788623 10.28114 0.7360812 0.5107369 -5.74319 12.236741 1.0022944 -10.354727 5.1014733 1.2398741 2.2808046 19.81318 1.1907674 -3.4373386 -8.2677355 -4.3923297 -4.027985 -1.7716998 -6.061021 0.10803753 -0.27731758 8.774964 -8.132631 3.6099844 1.7331084 -2.8657696 5.039755 -4.5181146 -4.187043 10.454 2.1124072 -5.000424 13.343332 7.815803 9.265631 10.127222 6.823206 -5.2993546 8.582065 -7.8110833 0.18957971 8.831252 -16.446579 -9.674608 -7.527498 -8.286931 0.18948136 7.396717 -10.677002 6.037029 -4.2417684 2.3773143 16.578938 3.0149975 -3.8920867 -0.8462744 7.287225 -1.6931515 4.967909 3.851404 3.627255 2.9060583 -10.525239 -4.755003 6.1234646 -0.23298886 -0.88691163 12.663874 3.1845202 -9.868333 0.9807914 4.385948 9.446132 15.441912 -2.3676333 -11.935146 -0.5921128 7.420045 -10.234181 2.008383 -8.210239 -1.8875058 0.2297571 -7.861492 4.753487 -8.227701 -4.4558287 0.62565845 1.9763082 4.4700675 4.65965 5.0422955 -2.4212022 7.636001 12.913786 21.966354 -10.8663645 5.1810117 6.2553954 -4.565497 -3.0649428 -11.500095 -6.901376 -11.28997 8.054216 6.967794 -0.13693099 0.64310336 -7.0240693 -0.03426809 -1.5974247 7.9810715 7.2099094 6.999715 -7.265951 7.2045803 -7.427405 1.2614871 12.717583 2.1234658 2.8138463	Pyrafluprole is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2,6-dichloro-4-(trifluoromethyl)phenyl, nitrile, (fluoromethyl)sulfanediyl and [(pyrazin-2-yl)methyl]nitrilo groups at positions 1,3,4 and 5, respectively. It is an experimental insecticide introduced by Nihon Nohyaku Co Ltd, Japan. It is a phenylpyrazole insecticide, a dichlorobenzene, a member of (trifluoromethyl)benzenes, a nitrile and an organic sulfide.
8175	0.91464597 1.8010938 0.36658227 -2.2649417 0.5914034 -1.511486 -1.3711404 2.896934 -3.5774662 2.771327 3.4569168 -3.8177297 1.2507937 -0.48177984 -0.694376 -2.1388824 0.3952364 2.731592 -4.6895103 -0.6728254 -2.1687422 -1.5522428 0.18219693 -5.302493 -1.3596215 3.0420775 0.21698713 4.503805 -2.4930136 -2.7716477 0.246753 -2.376993 -0.5859629 2.9478827 4.0756454 3.5488296 -1.7912558 5.9567184 -0.9361326 3.2225838 -0.5244926 -4.815505 -0.12309499 -0.99307704 -4.3444915 1.0531149 -0.27018127 0.82758284 -0.22650954 2.6432788 3.114584 1.5001097 3.158513 2.1695337 1.4105196 -3.045714 -0.027720943 -1.3164674 0.11240968 -1.3386241 -0.8789837 -4.430545 0.4342302 5.9270635 2.5635607 0.82126015 -0.42202806 -0.5479289 2.1501725 -2.091456 0.20065756 -1.0884401 -2.1021118 2.58402 -0.7013069 0.5776894 -0.20388654 2.7221518 0.8075385 0.68014175 -3.1668932 -0.7755909 0.7512969 3.545725 0.39192414 -0.22669895 1.2911183 0.430255 4.773343 -2.8733625 1.2869456 3.8307102 2.9646802 -0.78792745 0.06782387 -0.69234514 0.5290152 -0.25832438 3.0249498 2.5208442 2.1995323 2.0844038 -2.2627718 -0.13642743 -3.995002 2.6995838 0.9684717 0.7080077 1.8907701 3.5622444 -2.8257327 1.9931779 -4.425516 -1.2487948 -0.08325296 -0.19723727 -0.51582944 2.3088346 2.7280126 4.457609 5.293174 2.0341027 -1.9402406 -0.6265094 1.6677687 -7.0639505 3.3505554 4.4108233 0.25754046 2.673073 5.4461136 -3.1443112 -2.2091477 1.8796277 2.5706866 -1.3159872 2.507822 1.0775856 5.964266 0.69869256 -2.9159288 0.64475036 -0.008473478 2.4259624 4.2484646 -6.105355 -2.2730124 4.740906 -4.017434 0.3290817 1.0403904 -0.24984132 -3.870659 1.0980921 -1.9309927 1.1780199 2.4040167 3.782569 6.57872 -0.61278164 -4.712269 2.2000666 -2.3321474 -3.2919848 3.7861176 0.50300664 1.6416918 4.592448 -2.4011154 2.75737 1.9599332 4.636024 -0.91395295 0.6520698 -1.3965106 -0.2733052 5.752212 1.8119591 -5.1585684 -5.755938 0.5379712 0.7026809 -1.958043 0.5899 3.4082727 1.5622813 -1.2454822 0.059929244 2.2529156 3.2000687 0.71448904 5.9259696 -0.90957856 -0.14605401 -0.1213098 1.1181672 0.84401536 2.9498618 2.5595446 1.2164283 -3.0691533 -0.7020997 1.6701524 1.3302827 0.64324176 -2.5531757 0.3115958 0.39957893 0.36968696 0.29311007 -2.378465 0.26415256 3.1067188 -4.847198 0.373186 -1.766035 -2.1450136 -1.2166703 3.3947887 -2.17194 -2.113666 3.3436635 -2.5326447 2.409285 -7.4514422 1.6671948 -2.4612675 -0.5173291 -3.2040591 2.8320804 -0.24604212 0.3559745 -1.9619023 -1.7839259 0.50344664 0.25890762 4.590157 -0.96028936 -1.8817638 -0.11332141 -1.3657771 -1.1871858 1.9992656 -1.0122558 0.9518462 1.8952812 0.93682367 -0.533228 -2.1677918 4.0750647 2.6548414 -0.6454259 -0.19991735 1.5799527 1.118504 -2.0522463 3.0709183 -3.2278368 -2.914175 -1.6635921 0.8455661 -2.4189835 -1.3151203 -2.7597642 1.9636015 0.5153475 1.185724 -3.0692368 3.994557 -0.4958698 -2.436561 -2.54396 0.13202333 0.9114627 -0.39407155 4.4728246 -1.1913239 -1.1158644 3.8833578 -2.23421 -3.48163 -0.3242134 -2.0683122 -0.7232443 4.161982 1.8312922 0.9018594 -0.90308934 3.282329 3.6442535 3.187904 1.0836227 2.5755208 -0.15812944 1.1828661 -2.344254 2.1845284 0.050284874 1.5198108 1.9930512	Decanal is a saturated fatty aldehyde formally arising from reduction of the carboxy group of capric acid (decanoic acid). It has a role as an antifungal agent, a fragrance and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde.
46906095	-3.8482885 20.9923 2.4506538 -41.195465 -4.322837 -41.38414 -7.1119485 16.022635 -21.237537 4.5518947 23.483925 -32.086475 5.9851165 -13.479092 -4.0776215 -22.831295 -0.49233168 -4.592742 -33.444233 20.155222 -34.75569 -25.014336 -9.795683 -35.9452 -15.3196335 8.580839 25.859465 22.961159 -18.639679 -33.25572 -1.1985432 -20.124062 2.5162404 32.5925 12.932458 26.94642 0.52245903 21.921093 2.1137977 41.670708 -12.975624 -0.106345035 -6.3446774 -8.892693 -42.408592 -5.2589087 6.502595 8.248207 -13.808062 29.688213 30.595621 14.948503 5.2327366 24.28104 22.321827 -3.827077 18.048512 6.4080954 -3.3854208 -9.424801 0.123819545 -16.613443 27.822958 18.824028 -23.793928 19.823421 23.337666 11.24005 3.6792698 2.6920295 4.3408394 27.4478 -33.560234 1.8308662 -18.25137 -3.6447272 -25.272022 -0.4818669 10.050096 32.066723 -32.658394 -24.003942 -14.083206 25.503065 21.700518 -18.379566 -2.5412686 18.88613 29.945332 -0.6221578 -4.717852 -1.8239232 -2.8187222 24.276287 -1.7874582 7.4978456 4.6641126 -3.4496071 -24.578426 9.4663725 10.15931 5.541746 -22.409416 -21.24921 0.051030338 -11.79165 -18.112656 -4.3259397 -2.5565448 30.412518 -28.222853 -23.408157 -32.10784 3.5853121 9.4458685 -11.544741 10.4829645 28.501883 6.6578126 29.129656 15.761967 -5.679324 -18.644081 -6.0235744 24.949965 -35.551563 44.15358 46.117153 -5.2808876 13.44124 45.10473 2.711102 -34.02401 30.103245 28.16625 -8.593982 -14.064496 -9.273845 55.349636 1.6683683 -6.422539 -14.187094 7.325732 28.734806 40.826717 -53.377754 -8.568635 20.090954 -29.095934 -1.8565499 13.020304 -8.825822 -28.029617 15.456174 -2.4257746 -5.119125 29.470903 15.690655 34.094604 -21.304167 -43.936314 1.141534 -16.205935 -29.051422 15.450607 -28.3327 51.082855 20.36384 -26.672857 1.7279223 -11.014197 25.466728 13.281635 8.318207 -2.2235239 -18.552763 52.049232 41.125343 -48.56029 -52.043613 31.960663 -9.1446 -24.89624 21.16128 26.892834 15.111166 -19.99228 10.110045 12.868183 26.16821 37.08519 27.738739 9.542061 -21.682476 -10.987908 1.2983998 23.950853 14.705917 8.643347 -7.549165 -19.888042 -20.220125 10.665771 26.681757 -7.4732847 -12.345175 24.119164 14.512278 24.892765 19.368027 6.183538 7.530478 9.01615 -8.899229 18.38499 15.287889 -35.818016 -3.630549 17.22915 1.974363 5.2155724 12.506468 -28.513208 12.832722 -41.30555 8.799828 -3.8687305 14.593162 -27.696943 19.544672 3.2432168 14.29682 -33.21552 -18.200495 11.921701 10.864449 18.828474 -1.6869267 -9.643081 5.017117 15.007224 4.2059784 -3.2926176 -6.0254455 10.508192 -18.201841 -0.750224 -4.8649874 -25.842451 12.2701 35.419773 16.5388 -1.9047134 14.604692 -18.22883 -1.6583228 37.50106 -8.989005 8.779659 -11.161142 8.234224 -29.304361 -12.817371 3.2564907 -0.6897149 6.830442 12.166251 16.862663 28.597921 -17.349983 -6.8629336 -2.606503 14.922566 25.069052 33.63395 -9.808288 -5.3446717 9.741038 -10.746664 -4.266523 -30.79959 5.2025137 -0.7822534 18.226673 29.255573 2.3322542 5.8253336 4.982651 19.296532 -8.936676 45.33541 -5.5134215 25.494745 -18.881771 -7.6110682 -32.457268 5.6108603 1.4101485 22.613562 16.455385	Ac-Asp-N(6)-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(4-chlorophenyl)prop-2-enoyl]-group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide, a lipopeptide and a member of monochlorobenzenes.
72735810	3.5802684 5.728008 -0.56050783 -5.831261 0.93176425 -5.809421 -6.5709596 4.349707 -5.2342367 3.7904637 5.707796 -7.403728 -0.13719603 4.20618 0.15905802 -1.6676192 3.9276211 2.660465 -6.1188803 2.9226956 -5.96786 -0.9294646 -3.0490296 -10.179798 -1.2008433 2.1173143 0.8102541 10.097231 -4.5262833 -3.998441 -0.0023583844 -1.3266287 0.6351901 4.826092 3.8001552 3.1614835 0.36049902 6.4743237 -1.2109073 2.918398 -4.572748 -2.3160965 3.8525043 -1.2445872 -4.1566963 -1.3969694 3.6518433 -2.1980984 -1.7470465 3.8989172 6.1719837 1.7758473 3.0337498 2.210089 -0.010046944 -2.1290796 -0.8334075 -2.288656 -2.44464 -0.95683503 1.3157171 -5.5101085 -1.354403 7.0367117 1.0251048 1.6971475 -2.0931284 -0.8526034 1.6051797 0.27833986 -1.3091683 0.09100109 -2.8103912 2.5128007 -0.78567505 -2.213815 -1.6251562 6.990909 4.281759 4.018531 -3.5610418 -4.5770707 0.6909312 4.8328876 2.0279763 -3.9359515 3.2188702 -0.72112787 9.895888 -5.0883417 1.1342374 -0.55620617 0.034178093 0.64478105 -0.91435415 1.3746696 -0.86484367 -1.3682595 -2.5952075 2.666892 1.2198918 -1.7727205 -6.579781 -1.5129255 0.7418836 3.5217924 -0.55833066 -2.684717 -0.56585217 6.8159776 -3.0734906 0.62202996 -3.0012312 -1.3299431 6.465106 -4.975875 1.8710209 3.0043783 4.846431 7.0672326 3.783381 0.46833286 -5.080043 -0.23771168 5.763875 -8.855834 6.4312177 8.109604 0.7414492 4.457559 7.0010843 -0.76481926 -9.096286 5.380345 7.1634088 0.82270914 2.2011607 0.32691267 6.6518655 3.4679341 -4.3864646 0.25389227 1.5046118 3.844863 7.607151 -7.328389 -4.861635 7.7675133 -6.3557544 3.1789658 4.644991 -1.9247471 -5.927326 1.335428 -2.8193326 0.4358524 4.413361 4.79051 7.6206994 -3.950957 -6.7544703 -0.63300675 -6.178759 -5.1508646 2.2357626 -3.599167 9.5329685 5.094713 -4.3373494 0.19686759 -0.12924144 2.1598845 3.257228 0.30043554 -0.23813584 -1.2080868 5.6229053 3.731914 -8.158156 -3.5750978 4.9786777 1.2664751 -5.167476 1.0387514 5.573741 1.2574329 -2.3570178 0.7587091 0.66170055 4.657521 6.9416847 3.0539222 0.8904018 -2.2729073 -3.2327504 1.1319753 2.4225771 2.5912228 2.5785573 1.5237553 -0.296986 -4.495379 1.5143639 3.0133495 1.960476 0.6377945 2.3544075 -0.8023063 2.4020898 4.4493413 -1.4087571 1.9922857 2.918668 -2.631455 3.8551085 1.06744 -3.293819 -2.4253747 0.67237806 -2.1367407 2.6243753 -3.33261 -6.323539 -0.9654844 -8.751597 0.46681994 -0.16306105 -1.886999 -2.7968094 2.0637245 -0.73916835 2.278482 -0.24982998 -2.4991853 -0.02129963 2.2516785 3.2400012 1.1844939 -0.17173201 -0.53805125 -1.1403304 -4.8385034 -2.1943204 -0.07799721 -2.1747236 -0.86001426 3.4224231 1.3220739 -5.0317507 2.7791934 6.045643 3.1879368 2.4525537 0.9974594 -2.7451465 1.4956346 5.114144 -5.15021 -2.4753752 -6.0671487 -1.727711 -2.7708964 -4.0925303 0.4753911 -2.7979503 -1.279077 -1.2383423 -2.762667 4.961266 1.9521408 -2.3179004 -2.2682328 -0.09943331 4.931236 6.8185563 -0.11624824 -2.6856494 -1.2228456 -0.07300851 -2.3053594 -7.4357224 -4.1941414 -3.3877234 1.6908624 3.9454374 -2.0262768 1.1529826 -1.686008 5.318321 1.3133904 3.9055948 -0.10207382 8.508904 -1.8892789 1.6726463 -7.6202044 3.1562986 -1.3885016 1.7301799 6.0050693	N-(p-octylbenzoyl)-piperidin-4-ol is a tertiary carboxamide resulting from the formal condensation between of the carboxy group of p-octylbenzoic acid with the amino group of 4-hydroxypiperidine. It has a role as an EC 2.7.1.91 (sphingosine kinase) inhibitor. It is a N-acylpiperidine, a tertiary carboxamide and a secondary alcohol.
23657876	1.2885225 1.4198775 0.75932586 -0.44289085 -1.3833067 -0.5483531 0.08165209 0.56099725 -0.17884865 1.7707467 2.144123 -0.44886708 0.39412805 0.36260593 0.2927065 -1.8963976 -0.5946556 -0.32253703 -1.6224318 0.92406416 -1.6764896 -0.5452399 -1.9754984 -0.26036763 -2.0599685 0.41007322 -0.7876812 0.2939409 -0.45097157 -1.5436506 -1.4968324 -0.32955262 0.6728186 1.1706079 1.1801894 0.05861977 -0.076454386 0.695272 0.6276483 0.9365847 -1.2634263 -1.2370079 0.35522893 0.23772174 -0.09205555 1.0743916 1.2281766 -1.5229089 -2.22722 -2.0953107 2.481353 -0.9602921 1.5330728 1.2101954 1.2242209 0.89343697 -0.06512779 -0.36988965 -0.74959725 0.004856929 1.3044899 -0.98717666 -0.20811076 0.19207329 0.6168641 0.67914087 0.8631854 -0.12591378 -0.09516376 -1.0681207 0.09430312 -0.04103661 -1.6765974 -0.6627651 -1.1097239 -0.5945987 -0.2879849 -0.19389656 0.608296 0.09327531 -0.24153 -1.3725314 -0.80173683 0.17299563 -0.4612566 -0.57978773 0.91911376 1.6557859 0.88864326 0.52285814 -0.5319693 -0.052870877 -0.73318547 -0.6325442 -1.1570246 0.3562242 2.0004096 -0.5807653 0.3659166 0.7717459 1.6249027 -0.08943586 -0.42681828 -0.14538963 -1.0221362 0.15499215 0.6143519 -0.041231122 0.89250207 1.3703871 -1.2357117 0.53879905 0.12114971 -0.42685503 1.1308682 1.5076954 -0.57655936 -1.8402175 0.5872451 0.15365547 1.5924269 -1.5924301 -1.7446787 0.15240325 -0.27578488 -1.0520597 0.91522425 0.9877651 0.92840445 0.8154965 -0.11718677 -1.1188216 -0.70949525 -0.17261234 0.59414214 0.42081177 1.8132659 -0.7219936 0.8671735 -0.97461927 0.23723552 1.5792933 0.9042591 0.58615816 1.503001 -0.7681449 -0.70178556 2.2136896 0.6426474 -0.27516112 0.044326663 -0.36437887 -0.5807863 -0.4440205 0.10482083 0.46555218 0.031912494 0.43508905 -0.12467581 0.92937946 0.40806994 0.7371398 -0.89728546 0.72840166 0.40878978 -1.9247199 1.9935175 0.8808773 -0.794198 0.62628645 0.7709394 0.23626931 0.50305426 -0.20513587 0.8040511 -1.0986397 1.2904956 0.4935927 1.6624004 -0.122043096 -0.35094568 0.7120353 -0.46107578 -1.2245002 -0.6723499 0.034485094 -1.6156433 0.9219451 1.1041932 0.33709517 1.7767516 1.8116711 -0.39723077 -0.0557389 -1.2425332 -0.09739796 0.98143506 -0.62021136 0.42392287 -0.258546 -0.8775879 -0.13540846 1.2455657 1.5689137 0.3384061 -0.37403518 0.29760408 -0.050950922 1.5175822 0.6693328 -0.9947206 1.2000222 0.59185904 0.5804992 1.3521608 -0.6935912 -0.5003835 0.81272507 0.45391718 1.3846397 1.052129 -1.9324858 -0.1987261 0.4929242 -1.6713289 -1.5520527 1.3111657 -1.4792863 0.31621626 -0.5008714 0.25654748 1.7520655 0.69686955 0.2821972 0.9027925 -0.056689482 -0.21400696 -0.14169586 0.5451595 -0.34288946 1.6174217 -1.2884135 -0.96430284 0.36296704 -0.03842189 0.005138546 0.8560436 0.73204195 -0.84222865 0.29665598 0.18949565 0.37119573 1.3999561 1.1962413 -0.39281207 0.31535363 0.21900603 -0.9252978 0.5733837 -0.92999774 0.5289329 0.4048198 -0.51750475 0.14431801 0.15162279 -0.6703698 -0.21945098 0.47091696 1.5345509 0.54524755 -0.2486699 0.88622904 1.6796674 1.3263222 1.7367295 -0.61518556 1.8996632 0.43779916 -0.8610675 -0.24789597 0.28535524 -1.3425449 -2.1169243 0.48311228 1.6371281 -0.782459 -0.18834591 -0.21266009 -0.37719202 1.0544167 2.779227 0.32704398 0.78755385 -1.0479293 0.8301646 -1.106634 -0.6176326 2.0080173 1.5739475 -0.80227315	Hydrogensilicate(3-) is a trivalent inorganic anion obtained by removal of three protons from silicic acid. It is a silicate ion and a trivalent inorganic anion. It is a conjugate base of a dihydrogensilicate(2-). It is a conjugate acid of a silicate(4-).
90658577	7.137716 22.048086 4.9552402 -8.369056 7.361667 -25.440342 -4.0221577 16.567822 2.4155128 15.166722 17.933044 -16.627174 0.6524642 8.123229 5.7115917 -9.346152 7.935867 2.1036043 -36.50047 14.124212 -20.295546 -18.310778 -18.311491 -21.058918 -17.428679 10.0111885 4.3708863 21.630707 -9.466583 -15.810341 0.23885423 -1.9667962 2.9172091 17.678696 22.927948 10.439981 2.0471187 23.987803 -0.30185923 5.9010706 -12.540402 -3.3563306 -5.3948717 -8.4101515 -22.699911 0.5339567 6.655223 1.1494412 -2.7388675 11.938574 22.954653 1.5855567 14.693393 13.630279 19.432777 -8.391418 2.6596894 -1.0951228 -7.622252 -14.779705 3.8666658 -16.672989 10.975259 22.330002 -2.3983026 -0.53153175 5.189486 1.2345083 6.788631 1.5020703 1.094444 6.1588726 -22.437449 11.115745 -1.0079696 3.7852004 -18.091423 12.527907 6.4506607 6.5381565 -10.65151 -9.308436 0.12605727 12.96676 2.6901991 -2.7470422 12.791602 6.7472916 21.088102 -13.760407 -3.1240206 0.8958242 10.859031 2.7781649 -6.228233 -1.2573432 14.500528 -2.6378486 8.129297 6.1294985 12.373455 10.539059 -13.920522 -1.858815 -4.8029966 0.2400373 2.3398895 0.77684885 9.304286 25.506197 -19.437897 -1.7944406 -15.995894 -4.2014346 13.338521 -2.7342818 -4.7112656 4.392382 15.919001 17.548326 22.401024 0.17520109 -26.016365 -0.4429041 13.836647 -28.548391 31.194752 19.679596 -4.3373528 23.966976 17.954403 -2.7409017 -19.308329 20.7401 29.545668 -1.1938449 9.986732 1.2920927 31.974037 16.813095 -3.8744693 -4.639109 5.163157 18.349241 31.34003 -29.049782 -9.3457575 30.550661 -27.266544 4.1952114 16.67346 -0.21765277 -26.719505 5.4314885 -9.797494 7.3581147 20.978718 24.78333 30.109428 -12.6896305 -18.472523 2.8287623 -24.170694 -12.369856 12.145762 -10.01259 31.620516 16.296373 -17.24025 0.8016605 7.9415646 15.43581 11.826936 -5.5295477 0.6428081 -5.884844 29.895779 10.796161 -7.005927 -8.255004 1.8646777 -1.6951311 -8.465668 -1.4553628 18.733337 3.6224282 -3.0825875 -4.949304 4.9600887 1.9210404 16.087914 16.768703 2.709501 -5.5389113 -4.2457027 9.5055685 3.959588 -0.7275924 0.11586407 -0.9577159 -9.887697 -10.4413185 13.630616 16.280115 3.8505807 -0.14215289 2.8173943 -4.6457305 12.056567 12.500068 2.4679575 4.906911 3.732944 -1.1658995 2.3382862 11.026989 -7.914101 6.6396337 16.137526 -3.373724 -5.5050635 -5.0429235 -10.477759 10.234691 -24.310207 -8.318811 -8.819767 1.1780256 -1.2733424 1.1083406 0.59281635 12.944974 -8.637401 -7.2282166 -0.5005115 1.9912084 22.373058 -4.3357277 -6.131189 -5.7714524 4.862663 -1.2365165 0.0443794 -6.0666485 12.534835 -0.07263357 1.9380414 -9.86985 -5.9400387 3.2779064 17.272825 7.533297 4.5105953 1.8327284 -1.186348 6.172506 7.8208337 -23.150635 -9.268925 -5.31802 -2.2291775 -11.750801 -5.989982 -4.8308425 8.319322 -3.754312 10.2698765 -0.312172 12.606809 -7.679143 -2.8039181 4.134076 12.890536 -1.2850146 20.887781 11.297094 -5.1717725 -13.977999 3.8719301 -0.46397567 -1.3090826 -5.4871244 -9.670013 0.239279 15.789091 -7.0409846 0.8194897 -7.3777523 12.020018 -1.8762984 17.158537 -3.4571512 17.006105 -5.6895847 4.6316576 -19.12854 0.2328277 8.500456 7.8881683 9.080139	(3E)-tetradecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E)-tetradecenoic acid. It is a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-tetradecenoyl-CoA(4-).
36688220	-4.3596225 10.382454 -2.679888 -5.7834625 5.983465 -10.857636 -17.434122 3.4467244 -7.5174317 1.8514776 10.124493 -8.895777 1.8424069 9.949473 4.4142556 0.48255116 0.27844355 3.4757087 -14.482191 7.004825 -9.510542 -0.31264144 -2.1712868 -10.862452 -0.20472214 1.4790208 -4.203199 12.192473 -2.8816319 -7.9729156 -2.4739163 -4.1038113 6.07238 4.399806 -1.4145299 7.3461742 6.896769 1.4070948 0.08717607 -1.4280907 -5.9651895 -0.11904254 7.1061006 -3.9945564 -6.290668 -6.316744 12.554797 -8.49791 -2.53495 2.8422437 10.434267 0.86539155 8.279471 2.7412438 -1.6624633 -1.4013237 -4.278575 -7.6733074 -7.8147745 0.22731945 -4.552603 -2.1911023 1.1585202 6.799125 -1.5418537 3.0562148 -2.4500606 -0.55724216 -2.367977 4.998939 -0.20933837 7.2973285 0.17697853 1.783597 -5.3173184 1.7892343 -3.9113953 7.4706454 7.930312 9.633908 3.6253202 -2.3582563 5.4614387 -2.0055957 -5.2697797 -2.452314 4.4728117 0.46452114 13.092113 -2.524913 -3.1544456 -11.604498 2.0789723 2.7128057 1.229745 2.9316785 -4.954368 1.3325691 -9.911818 0.15852481 -2.8651056 -1.517879 -7.3288593 -5.3309746 3.7154243 0.8920317 1.3858564 -4.6354957 0.30401498 6.9907274 -3.183819 -12.517084 -7.946979 -4.99436 7.7605786 -5.708742 6.467612 4.165618 1.4541556 6.399547 2.7689204 -5.045294 -8.889221 -0.6415571 10.472286 -8.543066 8.905618 8.628937 3.668595 0.92746806 7.56757 0.5284231 -11.13458 6.494136 9.712939 6.283148 -4.451675 -5.301802 3.2833574 4.405432 0.56552297 2.5449347 2.6546779 2.5399616 13.462864 -13.905763 -2.3344667 6.120226 -11.254824 3.393086 14.684193 -6.4007688 -14.006408 1.0614307 -0.6564274 0.7117113 5.8338356 1.0425978 0.4592209 -10.924335 -0.47346237 -2.2726977 -9.816118 -6.6666102 3.660674 -6.984829 20.16243 5.2576265 -3.9265697 -2.541599 -2.7031364 -5.767225 11.247854 -2.9910789 6.506928 -9.072839 6.4595447 -5.7064095 -9.697959 -0.68959343 10.909393 -0.12436271 -6.4530168 -4.005053 9.920095 2.2248032 -10.082882 3.8841372 -4.9235177 -1.3198676 16.084938 -3.0130165 -2.2057095 -6.0147014 -6.9875736 -3.7569165 1.0863357 -4.0016747 -1.4342587 -4.0010896 4.343007 -14.881296 2.6738777 2.3628314 2.4340093 3.6039398 0.34787217 -4.1667504 10.73297 2.65842 -3.2893777 10.6497555 5.870486 5.291696 4.9870605 3.2724805 -6.1622944 4.9236856 -2.1451497 -3.8118339 7.7972054 -18.206549 -9.624046 -5.176799 -11.238513 3.1715283 8.533862 -8.500376 2.4896314 -5.760371 4.729253 13.996838 4.529524 -1.9532585 -3.3223317 0.8354481 -0.21281001 2.7495186 0.18495592 3.3331094 1.2345031 -8.76492 -4.504207 2.0568714 -1.2136017 -4.223954 7.93125 -0.38318655 -9.394927 2.0894163 4.473388 9.151093 8.665143 -5.3473315 -7.1587534 -1.3591245 5.4462786 -5.5437593 -1.4599496 -7.9216805 -0.28554946 0.537559 -7.940605 5.186291 -7.922402 -3.3718965 -3.411523 1.0091741 1.7327328 7.828984 2.649577 -4.381416 2.8639178 11.616458 20.505074 -7.6097236 5.998866 5.9512954 -4.818322 -0.25114095 -8.4391 -13.030076 -7.3289266 10.228222 4.576748 0.61476535 6.313853 -4.7894998 3.7520108 -2.0603592 3.436904 7.712954 6.8300605 -7.884882 6.8879685 -2.4626462 2.0935893 3.85642 -0.24868268 2.8418982	(S)-fenticonazole is a 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole that is the (S)-enantiomer of fenticonazole. It is a conjugate base of a (S)-fenticonazole(1+). It is an enantiomer of a (R)-fenticonazole.
4765	-2.1028068 1.7387471 -1.7757157 -1.0285009 1.8724427 -6.5629926 -2.7907863 1.6928147 -1.8845611 1.5252817 3.8857448 -3.9553807 -0.21161737 3.7038789 3.7476513 -1.6699243 0.043846533 0.18019184 -5.9659543 2.6264205 -3.9014797 -2.0739112 0.7272133 -3.3962157 1.3959317 -1.273151 -0.48138204 2.821249 -3.2100203 -1.3246236 -1.92249 -0.42657095 0.87624776 3.1354609 -0.8327289 3.0644898 0.33521396 1.835215 -0.31235704 -0.9772351 -1.19471 0.7698506 2.2801974 -0.27316174 -2.40521 -0.8377716 4.9159226 -1.9963242 -1.4934934 4.3084965 2.59944 2.2868133 2.5276628 1.9791123 -1.9186672 2.069196 -4.214712 -1.0509369 -2.4088538 -0.9351566 0.34489837 -0.09162867 -0.12160992 -0.62891984 -2.7073853 0.8086546 0.22062501 0.45066437 -0.7731235 2.0734243 2.0618906 -0.10638195 0.63980365 0.9571663 -1.4336908 -2.6037006 -3.5753455 4.524211 4.743198 4.2765226 2.3867497 -2.6739638 -0.21716282 0.46174288 -0.8807378 -1.1168491 -1.0891206 0.060939312 3.9371612 -0.83181083 0.14559025 -4.0186553 -1.9475222 1.1451101 0.74702394 0.8560237 2.6646426 -1.2922643 -4.0389667 1.1590976 -3.218826 -1.1555344 -4.639409 -0.18315923 2.8926861 0.4602119 -1.8376501 -2.2976575 1.6551366 0.2623805 -5.5485573 -1.5174316 -0.1961335 -2.3539321 3.1230035 -1.3086227 2.7996154 0.930124 -0.89940894 5.2081466 1.5358675 -0.0871841 -3.5650806 -3.5999663 4.4477477 -1.5939236 2.7042484 1.6644266 -0.1310683 1.306175 2.0860283 -0.20542689 -2.472348 0.92351514 2.6644142 1.4081622 1.0100105 -3.335808 1.2086744 2.1352649 -2.1133082 -0.5207705 0.20112422 0.8951391 6.851301 -1.8944503 -2.3413856 1.7314095 -2.4967444 0.13857037 5.834332 -4.270412 -3.0998347 -0.30665773 -1.5773195 0.74863434 2.2851057 -0.8000742 0.2676311 -2.4712434 0.16770683 -0.5830909 -2.9280412 0.6570168 2.8145075 -1.4213849 5.665393 1.1030368 -2.4501219 -3.0144513 1.7874448 0.37820968 3.8806438 -0.68032783 1.147494 -0.20568985 3.942823 1.3900322 -2.7762396 0.63580954 2.6804717 1.8297796 -3.663385 -0.28100845 2.0078108 1.3037027 -2.3852544 1.0148064 -0.2888806 0.45128873 4.4138255 0.64888006 1.4495881 0.48829725 -2.9206529 -1.7293522 3.4071736 -0.13979186 -1.1881975 -1.4275084 -0.44375932 -7.4120445 2.8015099 2.6619883 1.1222265 1.2958237 -0.1645729 -0.4016998 3.8494859 3.4181294 -1.6672506 3.545211 -0.11247681 1.2785084 2.6451461 0.89948255 -0.69700897 0.33167785 -1.6583108 -2.658872 -0.6699671 -4.248199 -4.1554446 -0.48225668 -2.3316813 -1.5605599 2.9061692 0.60821444 1.6202453 -0.80848336 1.2156223 5.9862003 0.8651193 -0.074567966 -1.6626837 0.24895872 -0.42364353 0.848827 -1.2064911 -1.4261518 0.031305015 -2.0680513 -1.6453396 0.59857655 -1.2415679 -1.0920556 3.1890187 -1.7739387 -2.246468 0.77487206 0.07003353 4.1398497 1.6007855 0.2770421 -3.3541963 -0.7161277 1.3925557 -2.0583916 -0.278827 -2.559185 0.12317814 -2.1257327 -1.164837 2.5114667 -3.1541095 -2.237522 -0.34199917 1.6845684 -0.16047716 3.4476652 1.2886657 -1.2760332 -0.28281578 5.684702 5.801211 -1.7645606 1.6753772 1.5363389 2.0404153 -1.083664 -4.355831 -3.8544948 -1.8225577 4.599772 4.397768 -3.3712213 3.806424 -0.793266 4.641282 0.71192276 2.9951422 -1.2732424 4.2737746 -1.3820988 -0.043772113 -2.062255 0.8960003 -0.3359918 2.8558512 1.7625666	4-hydroxybenzenesulfonic acid is an arenesulfonic acid that is phenol substituted by a sulfo group at C-4. It derives from a phenol.
86137	-2.0500965 4.6903157 -3.3672976 -3.7300553 -2.5947967 -2.0390615 -5.8182974 1.9396574 1.7537683 0.44137353 3.4553173 -6.797434 1.3882227 9.480307 2.2542112 -2.1180785 2.962644 0.44903526 -9.408361 2.989241 -3.8176217 -4.5643997 -1.2006907 -3.7360249 -4.87 -1.5407941 -1.4899833 6.6647367 -3.2990859 -6.2109833 1.6591766 -1.4639392 0.96650434 6.9058533 4.1030607 5.2037864 0.95895773 2.193054 -1.996654 -0.07714 -1.2903872 2.4451454 0.8238966 -7.0661 -3.8245745 -3.563959 4.914201 -0.06750712 0.18610834 3.1404703 6.3998623 -2.5217314 2.9173925 4.9386053 -0.98990107 0.271718 1.3975203 -3.0032625 -2.4870625 -2.0880868 -0.8818037 -4.49103 -0.9639503 6.263298 -4.377385 -0.6814126 2.8560498 4.872408 -0.43778616 2.0565412 -2.8325882 2.3392835 -5.86691 -3.722727 -2.232224 -0.092842154 -4.0807686 6.3444777 5.639489 9.691592 1.6205909 -1.1100469 1.8912203 4.8836575 -0.22798963 -0.25421622 1.2307345 -0.41853875 7.8446245 -3.6234472 -5.2519817 -2.5777905 -0.33676988 -0.1759281 0.28877077 4.909316 2.3689547 2.4657028 -3.9722595 0.17328277 -1.6658409 -6.306541 -3.8011174 -1.7647498 3.6135619 -0.4801322 1.9168774 -4.28169 -3.1889539 4.889491 -1.7156844 -3.4220734 -5.772294 -3.3379104 4.71587 -0.8707772 2.9941564 0.8659041 3.236337 5.9957857 3.7780788 -1.5869007 -7.089224 -0.3381509 6.5230317 -6.9680104 10.033709 3.0218306 2.140315 2.6177475 6.1859646 -0.58674234 -7.828099 2.7876036 8.366079 3.3779287 -0.34247565 -0.148341 8.131631 8.417637 -3.4718409 -0.8480644 -5.5670533 1.2758622 5.0219398 -8.96266 -4.567426 3.0031047 -5.970058 0.59945804 2.482529 -1.1260864 -12.456518 2.362046 0.89140207 -3.0978897 5.8914733 3.4878035 3.294699 -7.511658 -1.3166686 0.14584215 -5.385599 -1.9692523 1.2865381 -5.0516615 9.234645 3.203157 -3.5172362 -2.4386418 0.43145162 0.93850625 5.1740084 -1.0986348 -0.2690276 -5.011273 2.9418921 4.0211287 -1.9787701 -0.021454766 2.7567017 -2.2887735 -2.4102364 -1.5609386 5.3499365 -2.0913856 -5.801517 8.334451 0.15420425 1.5206428 8.231565 2.5106194 -0.71452886 -4.4952316 -0.23141775 -3.7570143 2.085216 -1.5829862 0.9069534 -0.52584386 -0.19102739 -2.471033 0.86655533 6.63259 -3.569321 3.7786443 4.1575327 -2.8031244 5.8741026 4.154496 0.9852643 4.6729937 2.3390927 2.0489502 5.408934 1.7882115 -1.9655442 4.906625 0.45174283 0.7084832 2.757214 -10.308157 -6.830524 -0.99960715 -8.295793 -1.7280172 4.846468 -1.769684 0.6010451 -3.2452464 0.29953796 8.196877 -0.5219561 -5.0817785 2.1747162 1.1655742 2.5516603 0.59199953 2.6562052 -1.126788 -0.071738444 -1.6437335 -3.4201028 1.4560398 0.73944145 -4.208971 4.244243 2.9310465 -2.9262683 -2.4274166 4.672518 1.3953252 1.9529657 -2.2006314 -3.911341 1.8126693 2.8455555 -3.8843715 2.7531416 -4.053177 -1.3968812 -2.409623 -6.819038 3.910076 -3.5655515 -0.39345658 0.30672026 0.6568378 1.0524952 1.3475698 3.1481059 -1.7440629 0.52137554 8.458662 9.017327 -4.224634 3.9419594 3.7202866 -1.5466714 -3.0276039 -5.5378084 -3.1938288 -2.5169585 5.8146954 5.8664904 -2.6944504 -1.2603325 0.8501918 3.4755783 -1.6831849 4.999616 0.9806212 7.711327 -3.7930245 -1.164992 -6.800399 0.86001575 0.53610194 -0.11924644 5.2210155	2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid is a pyridinemonocarboxylic acid that is nicotinic acid which is substituted substituted at position 5 by a methoxymethyl group and at position 2 by a 4,5-dihydro-1H-imidazol-2-yl group, that in turn is substituted by isopropyl, methyl, and oxo groups at positions 4, 4, and 5, respectively. It is a pyridinemonocarboxylic acid, an ether, an imidazolone and a member of imidazolines.
86289757	0.19143589 6.6934905 -1.0256008 -3.0992079 0.9082651 -10.701012 -4.358247 4.0629463 0.8558402 2.7637963 2.40603 -4.318321 -0.80495274 5.654853 3.1471279 -1.5124214 4.9096785 1.3600835 -15.273998 7.007525 -5.556425 -7.886893 -2.865142 -8.5629635 -4.604253 0.6499076 -0.16496535 9.564454 -3.2679 -6.3087454 -1.5829246 -2.8379729 2.2210774 5.769572 8.006522 4.3926926 -0.7716398 10.862551 -1.7116771 3.2193472 -5.660334 1.8316656 1.5652075 -2.5547547 -5.233415 -3.1605642 2.6696372 1.1235925 -0.13296969 9.059421 7.3986015 -1.1862687 6.082367 3.0062022 4.4377193 -3.7084658 -2.9982412 -1.5253129 -3.5002294 -0.5208299 -0.8960027 -4.1079106 -0.1538052 8.186752 -2.5278285 1.7067256 -0.38306004 1.1672146 2.4418213 -2.2547317 -0.5059345 4.512245 -6.449638 3.9483066 -1.3390808 -2.1802819 -10.220678 8.31938 3.2650468 8.463753 -5.260566 -4.6137166 1.0482832 4.4600344 -0.058599353 -3.2770886 3.325441 -0.28092748 9.5727825 -4.374036 -1.492321 0.49208015 1.1833779 2.3655238 -0.7329583 -1.0811352 2.4038332 -1.9865373 -2.8505988 -1.4416583 1.5706141 -1.6314778 -8.056394 -3.9243453 3.4963324 3.5122633 0.20401175 -6.80806 0.40248346 6.9985757 -3.6836221 -1.241962 -3.86269 -0.6579778 8.978618 -5.4964056 2.6005147 4.1239266 5.4302187 8.009205 6.2993383 0.7829432 -9.594223 -2.510301 7.5861077 -15.138522 10.814068 7.213294 -2.8987436 5.492828 8.17156 -2.239268 -11.103867 8.350979 12.167415 3.4316163 1.2131834 -3.9810748 8.923665 10.001024 -5.7841487 0.123842806 -0.9164113 5.325266 15.19151 -9.897585 -4.9945784 9.604491 -10.111034 3.9943545 8.168647 0.5445862 -12.282575 1.809321 -2.4657414 2.953824 10.7005205 5.9516773 11.674949 -7.277121 -11.243672 1.3306801 -6.3060875 -4.3910503 4.877267 -4.195575 15.262236 8.5090685 -8.117085 0.28964627 3.0102096 5.1817546 4.5675597 -0.5029957 0.7371341 -2.419787 9.845443 6.4051747 -6.7190733 -5.371958 4.7121234 -0.9286435 -7.8981752 0.2918439 6.255755 -0.37602365 -6.2258887 0.09519306 1.0480978 2.7356668 9.386055 5.10963 0.022312138 -0.8252634 -3.3496473 1.9399924 4.8679123 2.5043714 1.3108796 0.6873585 -3.2215478 -6.387858 5.0535893 7.579601 1.9487178 -1.1490294 1.617702 -0.20259914 3.6193304 5.992476 -0.9208333 2.841033 -0.9242349 -5.7261934 4.099974 2.9242606 -4.6168294 -0.38925198 2.5496285 -4.2006726 -0.46429455 -1.720308 -5.8614483 2.49621 -12.149012 -1.9948618 -2.8115075 0.79092824 1.5644132 0.84963 2.049263 5.329649 0.29938066 -2.112718 -2.4647436 1.4112681 7.505749 0.385844 -4.9660954 -2.2497978 0.051410325 -4.1107926 -2.1538396 -0.1441215 2.9913976 -2.7707555 3.0192757 -1.444887 -4.2758627 1.8698891 6.070949 3.7397003 -1.132946 0.48936927 -1.9853791 2.3523967 4.982156 -11.213969 -1.5827396 -3.461046 -2.8139343 -4.4078493 -4.373466 -1.5491394 -2.275161 -2.4788322 1.1688695 -1.3866107 5.280687 -0.39958537 -0.36652434 -1.5408868 3.4119275 6.4783216 10.435378 2.9082053 0.48106238 -2.3807666 1.2173223 -1.6969268 -5.6162086 -6.94721 -2.7270603 2.9127643 5.040952 -6.0384526 1.0779719 -2.9440506 8.042602 0.1403783 5.223936 -1.2938592 11.858681 -2.261171 2.9208322 -8.633387 1.9142061 -1.7508078 4.442547 6.468256	Icos#1 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 7-hydroxyheptanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 7-hydroxyheptanoic acid.
11215632	-1.5668292 7.7108006 -5.600039 -5.135281 1.1872543 -16.064293 -9.876296 5.2625318 -2.034843 5.378337 11.066699 -13.098911 3.5620966 21.589981 12.665208 1.2348627 11.678615 2.3056567 -19.835688 10.889179 -7.5146046 -12.809561 -0.857532 -14.083486 3.3455865 1.5473717 1.563765 18.490553 -4.5440125 -3.8809817 -0.13518524 -3.5083346 8.522956 10.058283 2.3258364 4.563512 3.3526263 4.756336 -2.807887 -3.9544988 -6.2774205 4.486736 6.466487 -10.747452 3.5627973 -8.643016 14.602461 -8.189183 2.4071827 14.304032 12.511069 -1.9085355 6.948608 5.9071207 -2.7034383 6.342682 -13.622687 -5.779346 -4.840935 0.1452359 -6.102997 -3.3721826 -7.1085005 4.201346 -2.4517353 -4.5558686 1.5932847 7.266865 -3.8801086 6.965301 6.516177 3.4514701 -1.3707522 0.8337566 -2.2123435 -11.494625 -15.841675 18.797552 17.681984 13.415614 3.197621 -7.5379977 0.7903364 1.0536485 1.3402605 -6.2617617 -0.21138442 -8.389507 20.165361 -8.629213 -0.6968972 -11.250989 -3.061242 2.6062355 0.23541766 2.1607888 2.584407 2.3525074 -13.159708 -1.4124706 1.1870707 -16.669863 -17.50672 -3.4928465 14.473238 3.5191274 -5.2089224 -10.115475 2.3959978 -1.4707779 -8.450312 -5.1324735 -2.6751666 -2.4041128 15.612204 -12.140042 4.8293934 -2.4207141 5.866627 14.362583 7.052255 0.6678025 -10.292295 -6.2979093 18.631752 -15.23939 12.14838 11.204347 -7.53351 4.900614 6.418063 2.9354684 -17.785145 -1.2731354 21.797762 13.330347 -2.11227 -5.7402644 7.488002 16.490019 -6.920272 -2.8206322 -2.9022279 9.554639 18.003954 -14.230983 -4.540716 0.1302804 -13.908535 4.3196406 15.110407 -7.6700864 -26.17628 5.3510847 -4.5872355 2.836648 13.641778 0.94369566 -2.5295522 -16.336098 -7.9134555 1.0141408 -4.375821 -5.619801 9.405984 -5.474572 21.709658 7.985791 -7.409348 -12.157609 -3.929958 2.9639761 13.736229 -2.9622135 3.0797698 -5.283515 6.0039067 5.4217305 -7.3040776 9.426334 10.607048 -2.257301 -19.465845 -6.522466 7.9814057 -5.488535 -12.231658 3.5235374 -1.78534 5.8417673 9.833199 -1.4628595 2.171538 0.7856513 -14.555957 -0.9704712 9.554385 -5.196041 -1.3806243 -0.21748936 5.4258857 -19.019262 5.8029695 7.2853417 -0.5713628 -0.6136083 -2.1081069 -4.8299913 10.459019 5.2546644 -0.9438972 12.295779 1.187931 -3.5634618 7.7840166 3.5140414 -3.5115802 3.4072149 -2.2151175 -9.129423 5.5205736 -16.029978 -11.491787 -2.073842 -12.803898 -5.396904 9.009052 -3.8254173 0.5365137 -8.2992325 9.99256 16.527813 7.7573037 -4.513138 -6.7084103 2.0077655 -4.292429 3.1524866 0.14947706 -8.053527 -0.9612802 -12.365734 -11.346498 1.7544838 1.5855159 -6.0518856 5.6557093 0.3328207 -4.7049365 -0.12223223 4.5876813 15.726241 2.0134346 3.73554 -6.200054 -0.5324624 8.306947 -13.671679 1.005562 -8.289181 -2.7513466 -8.965739 -12.131044 4.068675 -18.81894 -2.8690479 0.6045511 1.4207869 2.0318367 9.175291 5.5555897 -5.75977 -0.9646474 22.151615 15.879032 -8.644188 7.8936334 10.214063 2.5529058 -2.3513398 -20.29321 -13.164548 -7.830053 12.159723 11.134311 -12.974611 2.6423066 -1.6859668 16.147406 5.025465 -0.47033888 0.47247022 15.533385 -1.3896658 1.8624038 -11.6962805 9.8089075 -8.918663 3.9616652 9.256373	Guangsangon N is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and trihydroxyflavanone moieties at positions 5'', 4'' and 3'' respectively (the 2S,3''R,4''R,5''S stereoisomer). Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a polyphenol, a trihydroxyflavanone, an aromatic ketone and a member of 4'-hydroxyflavanones.
25245850	-1.6467078 7.2011476 5.312579 -0.86854994 1.9540038 -21.754934 0.15211089 0.15435782 10.089326 6.678276 3.1846585 -6.390954 -12.4077 6.5886393 6.1824517 -1.9769734 2.8884215 -6.828495 -23.331646 12.106137 -11.183505 -14.737471 -14.313477 -4.898628 -8.4283905 6.929392 1.8422661 6.124336 2.7542028 -4.541029 3.2138853 -4.04433 1.6858891 10.778325 21.956026 -2.9932137 -6.3852406 11.322094 1.7039844 -2.6051285 -13.384051 -2.797738 -3.08946 2.4277158 -2.5965698 1.0709485 0.7767361 7.1361923 -1.9900475 24.507185 11.299717 -6.576192 13.809602 0.85163164 16.508596 -1.4383502 -6.369761 8.900099 -7.354442 -0.4673307 5.230919 -7.501331 -0.9235873 7.5807633 -7.4271026 -1.9141576 2.315574 4.9354243 -0.33956838 -8.514695 -0.7921349 5.0595326 -10.146058 3.0989425 -0.051561672 -6.8711576 -20.20906 12.173068 -0.76749456 5.146987 -11.0462265 -8.548454 -3.833215 5.2699833 4.566345 -5.3193398 12.910441 2.2183867 7.4253826 -0.9253334 1.871936 1.6559114 -1.8324523 1.4928555 -6.813863 -5.451522 6.353124 3.2604795 0.8769254 -8.185317 10.535858 -0.6001133 -15.430017 -0.6381146 14.784205 3.1706903 0.46351212 -1.1722666 1.6003284 3.5434852 -8.93543 4.9864936 5.858605 1.6388533 21.10646 -11.937867 -2.777076 2.899921 15.29574 7.091931 13.925926 3.5273128 -15.854479 -3.9138062 7.5286436 -22.57698 19.206408 7.635597 -14.0802555 5.5981226 1.4439415 5.627691 -12.251532 16.139177 22.304293 5.295097 9.864307 -5.394807 14.866535 14.156806 -7.901669 -1.2755178 6.503172 6.6121807 22.118816 -2.7848155 -4.4268813 18.208513 -14.124583 2.986421 10.77636 8.674934 -12.054638 -0.47366017 0.5041702 6.963624 22.185013 9.703335 18.339348 -3.5340037 -19.216043 1.6376021 -8.0735235 0.8578288 6.509407 -5.663993 27.57159 7.6449084 -15.011794 1.7805763 7.888822 12.361099 7.110756 -4.903558 -1.8626468 0.191766 11.741759 11.986393 0.06273181 -3.6963563 -11.23401 5.1822376 -8.724319 -1.5911655 0.5539617 -7.767813 3.255533 -10.858462 7.767765 1.3104496 5.8013673 9.344533 -0.25677234 8.791806 -4.6867223 9.272121 -0.07764338 0.12593006 4.5786457 6.2116103 -0.3856048 -0.71657807 7.186115 13.44353 6.973904 -0.71744627 -2.0328279 1.5686399 -1.113475 10.356197 1.6081094 -3.3257341 -8.81933 -5.289979 -7.6768117 8.076859 -0.5393418 0.9304596 4.248597 -9.015895 -2.5210185 -2.0561144 2.7878702 10.37767 -3.6351166 -13.252052 -14.359259 0.24171273 1.4482385 7.7945743 -1.214719 2.2397344 3.4141448 5.6939793 0.13173676 -0.2699173 12.6250105 -0.66670096 -11.315882 -2.751278 -2.0904963 -2.9531896 -1.9548898 -2.907231 7.443023 0.41858727 -3.5291452 -5.9624386 -5.985289 -2.2198253 4.2503786 1.8944207 -6.218308 9.826289 10.5429535 10.5075245 -1.066228 -23.366192 -2.804802 7.3974247 -6.954158 -3.5493984 3.2441154 -4.291601 3.278244 -4.2088284 8.034846 6.145736 12.919154 1.753988 -0.64149034 0.8196821 -0.0240212 -1.772618 17.440516 10.891588 1.3612349 -9.15954 5.4252744 5.463395 3.2748966 -5.271463 -0.372013 0.74638355 11.941589 -12.849867 -9.31236 -4.4768634 13.834921 5.0374794 3.287706 -8.595418 18.080303 -3.2624078 2.5550182 -18.277555 -2.8189645 -7.044918 9.210312 2.8853536	Kanamycin B(5+) is an organic cation that is the pentacation of kanamycin B, obtained by protonation of the primary amino groups. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a kanamycin B.
70698371	-8.866336 21.642796 9.682661 -6.994486 -7.0900016 -52.728676 4.490805 -1.7648747 25.768757 12.750151 5.509578 -13.076925 -21.411018 9.039497 9.441518 -2.3276322 15.490772 -21.606249 -59.598923 31.671156 -17.08244 -47.61932 -31.741869 -16.47113 -18.66684 7.645705 13.718273 20.095596 2.5642734 -21.543245 9.090596 -13.842788 4.0144534 26.726042 40.158066 7.056645 -14.559658 28.954412 2.481019 2.857355 -28.091635 15.835018 2.6198182 -0.17147662 -11.877147 -0.6996892 -2.7804043 21.058851 -11.113953 52.090767 24.681065 -7.1785965 26.102896 10.55364 35.86682 3.90909 -4.74442 33.688137 -8.591191 -8.751958 18.232182 -21.963467 8.37881 24.246117 -20.545668 -0.76738405 20.399837 8.393587 0.15463684 -16.244678 2.6241264 13.284758 -34.34848 6.978513 -1.8042895 -13.762786 -42.21986 27.190823 3.1515417 10.508289 -30.475561 -22.480642 -13.649137 11.065993 19.069094 -13.844082 21.85696 9.691529 27.318398 -4.1378474 -2.3113518 -1.6752676 -1.0397993 16.0117 -6.178908 0.6597345 23.506836 3.9380684 -7.4785976 -11.370565 28.55445 -4.414641 -37.999256 -8.480446 21.336403 5.2902393 -12.467259 5.783742 2.2403433 20.260061 -20.344233 9.465999 2.6759293 -3.915537 39.973984 -25.025122 -12.661702 18.66726 27.50936 22.011839 18.087532 10.654597 -30.068676 -10.193648 23.245016 -45.612526 41.454674 29.86294 -30.461952 23.248705 1.4229621 19.298042 -44.10064 44.83698 57.305454 4.7282877 7.52671 -7.2937107 54.855347 34.49633 -19.076664 -3.4695609 6.756983 17.125843 56.484592 -32.749714 -19.671518 43.93425 -28.69299 3.3636222 13.121567 14.6394415 -31.915747 12.8531885 8.41239 12.420189 50.292793 29.912033 52.585278 -13.622763 -49.52441 -2.8604476 -26.4633 -3.4917357 11.35078 -9.32954 71.29611 19.185284 -33.947853 3.08536 19.443743 29.0368 25.724455 -7.12052 -11.473571 1.6061788 48.823063 44.110382 -13.37011 -9.526648 -24.51874 0.51772016 -30.20534 9.1140175 6.370861 -3.0309343 2.616713 -14.418626 14.551613 0.9328494 23.48475 16.841175 10.988458 10.474673 5.4149294 19.89157 14.511451 5.7266726 9.158564 4.1092877 -1.408386 0.07226223 15.630991 34.523445 14.751562 -3.9914706 2.6070018 -2.380269 1.7464099 19.101866 11.758306 -6.381381 -17.11504 -6.649425 -6.6166596 22.483908 -11.185873 -3.6606147 18.04562 -10.582314 -1.7188321 4.9494843 -7.9692307 29.79727 -21.340034 -20.671427 -24.168036 17.79013 2.8976111 20.128124 1.7246749 8.666021 1.6689723 -0.008056879 0.9684566 0.6342238 23.163046 0.5477436 -40.60408 -23.274323 -2.3540506 0.568421 -2.1906586 -8.418756 23.338257 0.63685536 0.43395957 -15.539682 -11.6008625 -2.834052 16.30763 10.12266 -14.33586 17.388645 12.142902 16.929123 4.951333 -34.011055 -13.3384285 9.234604 -15.649112 -19.92049 5.802247 -3.0067754 5.286908 -9.130598 19.351938 15.203366 30.813805 -13.043341 5.00356 3.8768008 -1.2639136 5.646419 40.500614 36.57051 -8.655401 -17.30007 15.684276 16.800503 -4.0094895 0.042017907 9.0728 3.2601743 27.212341 -22.863846 -16.19529 -4.3794866 31.590456 5.929555 22.996723 -25.048435 51.68663 -10.573227 5.8469286 -49.199394 -9.943758 -10.863862 25.683788 15.613984	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc is a branched amino hexasaccharide comprised of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked (2->3) and (1->3), to the N-acetyl-D-glucosamine residue of which is also linked (1->6) a linear trisaccharide sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked (2->3) and (1->4). It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino hexasaccharide.
91856838	-3.6580653 11.34496 2.4244893 -5.7268944 -8.615129 -19.512774 -0.3193766 -0.841883 5.7746763 4.9681635 5.463141 -4.9519134 -6.5806036 0.4900009 1.2234432 2.4941657 6.6464596 -6.395323 -22.182556 12.15202 -7.474616 -22.92053 -12.447932 -6.811547 -5.280399 4.243953 7.737591 9.373427 -0.07181444 -11.283441 4.616173 -10.017054 -0.7062024 11.841165 13.377612 6.822169 -5.8045173 11.494442 -2.1876485 3.0666401 -11.074717 8.348223 5.3037753 -2.1553798 -6.2686877 0.36217007 -0.90476924 8.837574 -8.848095 16.893524 11.987381 -1.6742313 8.616137 5.995152 10.548639 4.855915 1.0809255 17.071228 -2.109439 -4.2417526 9.980055 -10.234734 6.208104 14.768684 -9.723607 -1.4565086 12.041163 2.7731931 0.49729517 -4.3577456 1.5454643 6.262447 -16.148006 0.15992501 -0.6572629 -2.866267 -12.697129 9.258719 4.3068237 6.6063128 -13.64017 -9.917034 -3.7797155 6.9509363 9.013884 -10.337403 7.3952966 3.916204 13.758723 0.12700744 0.22278321 -2.445448 -0.48415038 8.272484 -2.8370533 9.069415 7.8842683 0.025515094 -6.8526077 -4.564754 12.358232 -3.5255597 -14.896362 -7.2830586 7.587829 -1.3443325 -9.965001 4.118348 -1.2783388 10.194228 -7.6053963 -1.1431314 -2.1435568 -0.61872226 16.24783 -8.894941 -5.7230005 8.968426 9.7421055 8.419112 2.6503737 4.835003 -11.309379 -3.262165 10.493598 -13.348353 13.870965 16.4961 -10.980448 9.586123 1.0080446 11.077884 -22.160568 15.187092 22.851858 -2.3781226 -0.07894874 -1.5254674 27.463871 11.284957 -4.896601 -3.4372993 -0.3773945 8.6588955 18.37895 -18.82252 -7.6499143 15.78882 -7.6429553 -0.08828963 -0.63031447 7.164326 -15.638767 6.29502 7.434435 3.5294418 19.688366 12.409159 18.283587 -6.8611264 -18.36467 -3.4157987 -10.559989 -2.9067678 1.5070177 -4.141308 25.273682 6.190167 -14.169897 1.9406644 5.5497417 10.896018 10.807288 -3.4919696 -6.0940433 1.4775352 24.256062 21.068428 -7.2323637 -5.9373646 -7.510504 -3.8963559 -14.906811 8.187498 4.2000012 2.2741508 -1.7352656 -1.161315 7.6642385 2.6554046 11.481474 8.699844 6.3276997 -0.9489296 4.0334997 7.5543733 11.372009 4.1133013 4.788651 -0.016051121 -1.9803634 3.5256577 6.832438 12.029645 5.7361054 -1.6874774 5.088874 -2.4080205 3.4980712 6.011867 8.92261 -2.0104601 -4.4547577 -0.9790498 2.259753 7.578913 -6.410972 -3.2279737 9.273391 -0.70131946 1.486787 4.4325733 -5.5006227 12.850721 -13.889992 -4.972531 -7.9465046 11.317632 -4.13227 10.633756 1.3395083 3.8609588 -1.9441404 -1.2963879 4.2654233 -2.669033 5.5223503 1.9935287 -16.137331 -13.118297 1.4202183 1.9848735 -2.6361365 -3.410015 9.598808 -2.858247 -2.943185 -3.1669018 -6.605834 -0.14199148 10.649245 3.7004068 -4.3014812 9.383594 2.1619527 3.302467 4.918101 -8.844372 -2.7761612 3.6119428 -4.1567526 -8.361576 1.4029773 -0.7692271 1.4604726 -2.3019097 8.172403 3.7421715 13.439432 -8.817259 3.284604 2.08031 -4.4633465 3.7503567 14.698001 13.931272 -5.352783 -5.905682 3.1239767 5.531451 -4.418445 3.3776798 5.1521935 2.968909 11.157546 -7.819702 -8.085839 1.6403912 12.3321705 2.2463481 13.227862 -14.594067 22.746798 -8.357846 -2.3690119 -22.859911 -4.3570547 -4.650413 11.755808 8.547601	Alpha-D-NeuNAc-(2->9)-alpha-D-NeuNAc is an amino disaccharide consisting of two alpha(2->9)-linked sialic acid units; corresponds to the repeating unit in the group C polysaccharide of Neisseria meningitidis (MenC).
5460922	0.52840304 0.63048446 2.5491858 -3.5863345 0.21055448 -3.8711638 -0.7044461 2.6588688 -1.6258211 2.1013672 4.0298314 -3.6187854 -0.2472108 -2.31652 -1.9469249 -2.341351 -3.979097 1.2979622 -1.6257534 -0.39570615 -5.0951357 -2.8123121 -3.7020512 -4.477345 -0.16667713 3.4095447 1.1125697 1.3643351 -1.198476 -2.1685324 -0.4654289 -4.6599727 -0.5584616 1.8184285 2.6979687 1.3077178 -1.0919024 3.3666952 0.7704398 3.6034777 -1.7724453 -5.920148 -0.78685796 -0.15715358 -2.9797559 1.6169108 0.340715 1.5232701 -2.1670067 3.099152 4.9306054 -0.15972517 2.8620026 2.0623026 2.0763717 -2.2126653 1.9777528 -0.9248682 -1.3405334 0.30379224 0.24755168 -1.9919008 1.1373703 2.385742 -0.23026927 1.6448605 0.39340246 -1.1178976 1.5778968 -0.7078215 0.17964426 1.2707596 -1.8025799 -0.12491358 -2.5079317 0.27222428 -1.8614355 0.49065307 -0.58659214 2.7486875 -2.8052578 -2.398859 0.00637231 1.7454023 1.0992938 -2.03323 2.620648 3.3554165 1.0072682 2.2876122 0.37453675 2.2745616 -0.14053097 -0.45884806 -3.0290565 0.42069733 0.1400425 0.06854047 -0.60947484 0.31067997 1.4460554 1.9022608 -2.1981559 -1.8367661 -1.8016425 -0.13953957 0.8666532 -1.2771673 0.8470968 1.9385117 -1.8720365 -1.1926038 -2.0340183 1.3104469 3.1863632 -0.5752443 0.95732236 -0.5062142 3.3704104 1.7513785 4.651576 0.0064738467 -3.9240668 -1.2066067 0.08791199 -4.209293 3.4574783 4.5085335 0.57052743 -0.03420587 4.070385 -0.6503798 -1.7481098 1.0317382 1.2367597 0.28249758 1.8098319 -0.39028865 5.6795015 -1.3165815 -1.3943149 -0.13669017 2.3836913 4.3221164 4.0016756 -3.2145002 0.9717294 3.5829105 -1.8048346 1.167892 0.553686 2.1220264 -3.9513385 -1.2818221 0.6710862 0.79095703 3.7617915 2.277819 3.1083765 0.971585 -3.5046632 1.6245141 -0.9601156 -3.4977732 1.9769464 -3.5247536 2.2699971 1.747988 -3.6718774 3.7534962 1.1018728 3.255165 -0.5471431 -1.4784724 0.7873227 -1.6628026 4.728005 1.6736945 -2.4873862 -6.5140905 3.2547128 1.3140681 -1.6628119 0.33076656 1.4934716 -0.27320898 -1.771735 0.50209737 2.6663146 3.5543697 2.963295 6.524723 -1.7080466 -0.7755792 -4.3932195 1.4133195 -0.9262704 2.2376177 2.1647263 0.697726 -4.357011 0.25254548 1.2710277 2.0795324 -0.14033532 -1.7027593 1.4048188 0.682024 0.9721299 2.2422068 -1.7459408 -0.6109945 -0.055284016 -1.8975652 -0.03120257 -0.3971072 -3.1178613 -0.7345241 2.532879 -0.5088794 0.20307499 2.6248343 -1.3339999 1.2792467 -5.380638 -0.781551 -1.6604782 -0.7171155 -3.4530315 3.350934 -1.5295025 2.2504528 -2.4822783 -1.0168095 2.665057 -0.988268 3.8279412 -0.3041698 0.33589953 2.2292175 2.2245307 0.30566952 -0.36596024 -1.4766297 1.5280093 -1.4661198 -1.7282935 1.5280814 -3.4606164 2.8793204 2.8112156 0.8315902 0.17023878 2.491428 -0.13571477 -0.5301662 1.9857208 -5.720151 1.3407907 -0.5415394 1.3562412 -1.2777888 1.3035862 -1.1826379 1.9565777 1.135516 1.4192381 -0.3221313 4.977619 -0.20489764 -2.12978 0.66883737 1.6948739 1.8283358 3.4720614 0.16682735 1.1290843 -0.7190359 -1.3109415 -1.7383324 -1.1010575 -1.2200006 -3.5055754 -1.4041612 4.346053 -0.01664859 -0.6527947 0.48556626 2.5266948 0.82032394 5.3618054 1.4833555 1.8355298 -2.1866143 0.099226326 -3.6283133 -0.166351 -0.5039818 3.2442718 1.2775186	D-lysinium(1+) is an optically active form of lysinium having D-configuration. It has a role as a bacterial metabolite and a fungal metabolite. It is a conjugate base of a D-lysinium(2+). It is a conjugate acid of a D-lysine. It is an enantiomer of a L-lysinium(1+).
70679249	4.2472124 9.156864 2.9933062 -12.6784 6.181712 -11.966295 -3.7190766 10.0930395 -8.244364 5.3063135 12.163494 -17.302992 0.57229596 0.91897404 -2.0208945 -8.205634 -5.692167 5.3069105 -20.614866 1.7852095 -13.392203 -11.9169235 -3.5457556 -20.01902 -8.519227 14.166304 1.0598853 16.210585 -10.191489 -13.785498 1.733256 -9.981096 -3.458861 11.301179 14.069509 12.137265 -8.295144 25.012 -6.0813065 11.893553 -6.065202 -13.963421 -3.9077759 -5.55495 -19.879324 1.0287111 0.018832088 4.0278525 -0.5340029 9.481763 14.958272 3.3545341 11.879388 7.0245857 12.276215 -12.311525 4.783393 -1.0302522 -2.5472238 -8.588968 -1.9328986 -19.923395 8.530727 21.2708 7.2402773 2.7276542 2.4088423 -2.626615 4.527284 -4.5533676 -1.2752597 1.8513958 -11.402729 9.8098955 -3.8936777 2.384856 -7.7631416 8.726208 2.8068876 6.904547 -11.89801 -3.2286952 -0.5681997 10.951096 3.3479772 -3.8296788 10.248427 7.247555 23.15166 -6.930976 -0.31627017 8.096217 9.518275 -2.8062165 -0.94931394 3.8235319 5.1085925 1.1970184 7.508813 13.724007 10.408721 9.169565 -7.438644 -2.177606 -14.835201 4.370773 -0.0824136 1.0179843 6.7307687 18.060762 -12.253881 3.6272376 -16.998625 -2.305935 7.2106767 1.9049324 -3.1262727 6.8502297 9.731073 16.214373 20.239271 6.749215 -16.257332 1.640128 6.0111074 -29.298105 17.64784 23.48146 1.0662073 12.193454 20.482489 -10.1651745 -9.892534 8.611269 12.124468 -3.4612856 7.2952385 3.9492362 26.9333 -1.2432563 -11.763575 1.5991263 1.0691397 9.875684 22.14302 -26.444885 -5.1279197 20.223936 -15.333679 1.7580911 6.9427342 -0.7182393 -17.870516 5.901618 -8.051755 6.447139 9.00439 19.301113 25.900816 -2.4378133 -15.369159 6.2259145 -12.63454 -14.392963 14.138641 -0.07298691 11.725264 15.130986 -8.4130335 12.3179 8.954937 20.37178 -0.4841781 1.318634 -5.3230023 -3.395058 28.702755 12.406823 -20.526846 -25.995455 2.5290396 3.320854 -9.627373 -0.7183495 13.337865 7.774991 -5.118525 3.229616 8.320198 16.136038 8.855857 23.950708 -4.7606664 -4.495194 -0.5796592 1.0147359 0.8142468 12.148351 6.325578 1.7704307 -12.301752 -1.9286753 6.6575184 6.773331 6.219304 -9.426837 1.1332159 0.41353345 3.581043 3.0456586 -4.5964956 -4.212482 4.187468 -11.934813 -3.9088345 2.779825 -11.162342 2.1083057 16.882957 -5.703507 -6.1046867 8.275098 -8.099106 5.678791 -29.017591 -0.7174536 -9.506227 0.97256047 -10.148339 13.33758 2.0606294 6.143044 -10.9771805 -8.637872 5.90626 -1.5402527 18.19203 0.13985577 -8.845479 0.9341816 -1.4615988 -2.5713582 7.2519817 -6.895769 10.632102 5.478913 1.6606066 -4.0897403 -5.491025 10.990503 8.808425 2.9458792 1.493053 5.458519 0.8911502 -4.2616944 9.031837 -11.800724 -10.575195 -5.933868 6.0724025 -9.39669 -1.8958132 -7.980989 13.736532 0.91620266 2.5019412 -9.392091 13.823562 -7.0428133 -7.6394014 -5.7602324 3.2199855 2.1529634 8.431357 18.117 -5.159195 -8.838083 10.361118 -6.725645 -6.1127834 -3.1489172 -6.604847 -1.0526526 17.503122 4.6117334 2.5669 -0.5134033 10.948351 7.033689 16.996977 5.6468678 12.471611 -6.886007 6.0970416 -16.062428 1.2923169 4.653644 8.419194 10.323664	N-hexadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-hexadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
72551506	9.352591 29.555965 5.3396177 -11.309254 4.966221 -29.91532 -9.58785 14.222575 -6.534314 21.295008 29.657715 -20.255856 3.5803514 11.6979265 8.900898 -10.247486 13.455613 6.0279016 -45.052864 17.863533 -19.05226 -17.944134 -16.881205 -23.980068 -22.388758 11.788826 6.50987 29.55129 -11.368111 -19.05952 0.73670304 -6.0607333 -2.518318 19.010622 34.78257 15.9002905 4.5113044 27.239294 -0.17721304 8.122333 -9.007842 -9.462771 -8.417041 -8.7661705 -27.311234 3.3721848 7.344289 2.2003496 -5.6306024 15.164568 29.045984 7.042627 19.921143 16.402868 20.529364 -11.228325 0.523031 1.9707012 -7.6671834 -18.250156 5.4983687 -22.775517 10.805492 29.496376 -1.7258279 0.18227771 8.661554 1.550214 9.863203 -8.523658 5.9282174 4.764017 -24.167715 10.836498 -1.3111472 8.398337 -20.541937 19.347862 11.042618 9.337703 -12.427199 -6.860899 3.3378744 21.648191 4.9153934 -4.397172 10.556235 4.7345576 27.705536 -19.882418 -2.0027254 0.33496618 16.627247 -0.4938594 -9.059861 -1.3888768 11.850576 -1.1876225 7.008995 7.3355055 14.899601 9.973556 -17.653006 -3.4671128 -8.669312 3.885787 -0.3271618 2.7332077 12.254484 29.33294 -22.99614 -3.9173658 -24.47193 -8.723303 12.398449 0.044116944 -13.537088 11.939599 20.421299 22.438728 32.31696 -0.9030351 -19.379177 1.0630267 22.499819 -41.53986 38.622128 30.4525 -12.082212 32.52472 23.382786 -7.7833457 -22.43525 21.611538 35.51982 -6.058141 11.253051 -0.25040382 37.803123 20.942131 -4.4209166 -6.233809 8.777651 20.953386 35.962444 -37.978607 -10.107577 36.162342 -31.841778 2.174019 14.565996 -2.7335 -34.700665 6.936585 -10.328966 7.5998225 18.314388 29.54739 38.246857 -15.739662 -24.149395 7.9902425 -22.511633 -14.318924 19.579176 -8.662327 31.51147 22.263046 -17.828945 3.4167047 5.382462 19.21764 12.1132 -2.1802237 1.9453892 -2.5947027 36.341656 11.507154 -9.117553 -8.300942 1.1258199 0.94905996 -11.084018 -2.6543183 23.628727 3.6023707 -6.377872 -6.8060827 8.600102 5.7252893 16.952595 22.336233 4.7292113 -6.683963 -0.5674238 15.36748 10.214984 0.23241623 4.0308647 1.489068 -5.876621 -7.693165 14.4064045 13.788758 8.682149 -2.4832284 2.8760438 -11.091234 15.548726 9.1619835 0.9726312 8.40886 9.363148 -6.401247 4.8164787 7.895859 -2.1361158 -0.27561176 18.006296 -7.513108 -8.388547 2.8505976 -13.613997 11.461399 -34.076176 -3.7310736 -16.39196 -0.8127467 -3.4492087 4.3718023 6.699828 14.317569 -6.71731 -11.575423 3.5478976 1.8520693 28.517973 -7.314229 -13.705397 -13.476417 2.6527622 -1.220474 0.9727256 -8.144151 11.923189 4.496934 -3.096132 -8.312445 -8.489985 13.800073 24.46336 11.13954 4.0133495 3.5864384 2.6053326 1.2031361 15.724353 -22.224552 -16.14697 -8.300554 2.5240536 -13.965242 -9.302324 -7.3815007 8.658633 -1.2537725 17.696333 -1.7517393 18.792807 -8.93101 -5.537367 3.5849712 10.130364 -0.61825144 19.246428 20.790674 -4.0244646 -10.212492 9.912838 -3.5851715 -6.413903 2.2876966 -11.74227 5.078695 20.235987 0.20575193 1.4522493 -12.423849 16.037407 2.833967 16.751074 -2.8259168 20.271254 -7.8672557 7.290245 -18.254345 -0.21727842 9.737395 6.1374083 8.2463255	(3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA(4-).
126559085	2.4811997 7.8799767 -1.3753833 -2.301342 1.4625884 -8.015157 -10.927783 3.4867826 2.6966274 6.368744 4.5940213 -8.377098 -2.683712 12.181238 3.4230583 -0.6734732 4.7675977 -0.28836468 -12.890986 6.992262 -6.846515 -3.0571082 -8.792749 -4.6193976 -6.4855804 -0.24363624 -2.1810079 7.6206937 0.19718844 -4.6325617 3.474741 1.8717809 2.0117965 6.416413 9.831931 -0.30111066 0.2503615 5.6822023 2.0483968 -5.4398594 -2.857885 2.0312572 1.7697885 -0.36254692 -2.3524315 -2.0929503 3.0843203 -1.6936978 2.2432666 4.610048 5.99471 -4.283639 5.3184533 0.81134766 1.9475164 0.011277527 -1.0673585 -2.1794045 -6.3559923 -4.01739 2.1944473 -3.1844368 0.8128973 5.590756 -4.0936356 -2.9452126 -1.6043912 4.0485263 -0.6832331 1.5200267 -1.5986199 2.01832 -6.081259 -0.7770278 -1.1411911 0.29314533 -3.250409 8.836576 4.354484 5.128762 -3.4683938 -4.252759 3.0369046 6.3928604 0.40950745 -3.4091244 4.7383146 0.2634507 8.357685 -7.7034807 -1.2892916 -2.7599056 1.567067 -0.7508121 -2.7035918 1.9580557 -2.9834573 -1.1286658 -1.9728057 -0.78882027 0.20874357 -3.5959513 -7.4253774 -0.12860844 6.345539 0.30749613 3.115978 -2.2385023 -3.311003 7.3738794 -4.1371922 -1.0970044 -1.9744248 -3.5935786 12.121951 -6.4111147 2.2494733 3.874436 8.7339525 4.8420715 6.2272983 -1.9890294 -10.179597 0.032070234 7.76226 -7.5668936 15.189935 3.2299998 -2.9959264 6.5189924 3.8743277 2.5893419 -10.509777 8.63059 12.717571 2.9158745 3.3873115 1.4883149 7.2098403 8.4510145 -0.79904187 -2.4695482 1.954788 5.1930513 8.015793 -2.1486762 -5.812182 10.643278 -9.456667 2.18224 6.907321 -0.020963753 -10.233434 -0.32319325 -3.234326 0.99703115 8.857399 5.7296357 6.5726047 -5.1929703 -5.1228037 -3.597937 -10.986218 -3.280635 0.6216532 -7.786283 14.785948 5.426156 -4.1883593 -1.1132181 0.1624747 -2.1833687 8.132207 -3.4274173 4.072923 -2.1923933 0.56786686 1.3633946 1.6528703 2.7585945 1.1314207 0.64419186 1.1653848 -2.831679 7.9557076 -4.3182306 -2.2994258 0.04084132 0.031808663 -1.2334524 10.126682 -1.5241796 -1.9338927 -1.196422 -2.6990209 1.7505419 -2.5682197 -4.7897453 1.4947634 1.9116818 6.1576943 -3.3492682 2.963597 4.702313 2.5705497 4.2096963 2.4780278 -4.6136575 5.5286593 5.1453495 0.8700657 4.4565973 1.3949779 6.5810237 0.9548805 6.3647013 2.3470755 2.171013 -3.7071486 -4.1158714 2.8294797 -15.319371 -3.750015 -0.8923324 -6.3324285 -4.776189 -0.7608454 -6.3668923 2.722879 -1.9545141 -1.6952064 3.9258015 1.217721 -2.1329522 -0.58217835 3.034552 5.841736 0.7192937 0.06479077 -1.7087424 -0.06415374 -7.9162397 -4.917165 0.014317393 -1.0806613 -0.94643855 1.1332085 -0.43852267 -4.1190968 -3.8676739 4.8229446 3.7572732 5.339197 0.3939313 1.0182018 4.447398 2.261139 -10.781849 -1.0675802 -3.4311433 -5.9764886 -1.1112821 -5.168778 3.5041063 -4.6171403 -2.5779948 -1.9659309 0.30710527 0.4821193 3.9826338 0.3080399 2.2623587 0.6290626 0.5380851 12.052409 -3.7686253 3.5379345 -4.511161 -2.8117332 -0.4116517 -1.520151 -4.072225 -0.9081009 1.9593474 1.9240296 -5.538693 -1.3802066 -2.57754 0.39185888 -3.5950408 -0.33624473 -1.8039874 9.37765 -4.729292 -0.12617862 -7.594455 0.78840184 0.7162583 -3.3012013 1.8139694	6-de(cyclopropylamino)-6-(3-methoxyazetidin-1-yl)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-methoxyazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
46224542	2.4298263 7.68809 -0.87096745 -4.976932 0.69661295 -4.539061 -4.8599286 6.191158 0.021910585 5.4899154 13.089057 -8.7575245 -1.7593124 4.534108 2.8152378 -2.6704278 4.708123 -2.0117347 -10.186703 5.2333527 -7.3161583 -12.582219 -6.3527045 -4.243455 -5.417617 2.2005663 0.61899835 7.6279106 -2.16647 -8.901141 -1.0601085 -3.5546007 0.7720197 6.6557937 4.010821 6.5778117 -2.169056 8.332583 -0.634024 1.9253817 -6.0037093 -0.43917525 3.9360275 -2.9016097 -2.3091116 3.9169388 6.1893697 -2.9878578 -4.003185 3.462906 8.133157 -3.9570115 5.3916273 5.313603 1.7813298 1.8503158 2.617743 2.8481138 -6.986516 -1.6584266 6.190394 0.11244923 1.9362597 4.175077 -2.074569 0.9601604 6.4448795 5.9916224 -2.440908 -0.18096969 -0.9123248 -4.289075 -5.114481 1.5188468 -1.2180488 -3.798954 0.08611268 5.7142797 11.533449 3.8849146 -3.6467872 -6.9368973 -4.0842175 6.029099 3.848746 -5.7100964 -1.7767087 -1.2066631 8.225507 0.11918352 -0.64311695 -0.19078253 -2.682545 2.1154392 -2.5350168 4.6302056 4.7139425 -2.6757083 -4.606565 1.1446848 0.5548007 -3.064178 -4.292218 0.36712226 -1.360432 0.862593 -0.5951834 -7.946719 2.738554 6.466675 -12.278435 1.2969038 -1.1955078 -0.8692846 5.1104693 -5.6494427 -4.1594505 -0.8704767 2.8089707 9.958885 5.876358 -0.020255294 -6.254244 -5.910229 9.546428 -7.5571775 9.850727 4.9040065 -2.9172223 6.5332804 0.91546106 -5.654344 -9.017425 6.5000253 5.165956 3.7868855 1.4793613 -6.725372 11.152455 7.378353 0.9671809 -2.51351 -1.2062287 5.5102654 7.6956086 -6.8825855 -7.189223 12.606961 -5.67598 -1.2574742 3.0835114 -1.9216489 -6.1622653 -1.8285862 1.8158728 -0.79001 7.106437 2.769743 2.6668482 -3.2219734 -5.6636963 -1.0424689 -10.186625 -0.72269744 1.032085 -3.8887975 10.568136 7.461146 -11.26957 -7.934263 3.9802737 3.100121 6.245617 -5.113704 4.03068 -3.2777216 8.417655 6.904939 -5.4291215 0.5151662 0.9057324 0.4378055 -5.7048 -1.1789048 2.6350715 4.3268824 -7.3876777 5.5724483 1.3179843 0.23294868 8.840543 4.845417 -1.3278339 -4.289883 -5.6243486 -0.75533044 2.9090579 -1.0888199 0.905742 -1.1340679 -2.8360863 -4.7558103 5.8658543 7.418597 -1.3499799 1.0372652 3.7093108 -1.0737405 4.9067636 6.7498536 -4.097027 6.8921227 -1.4854025 1.2911888 4.4865556 -2.2442896 -0.73593175 -0.62284654 -3.440487 1.7714822 4.314738 -5.0397344 -7.7425995 -2.6047747 -4.8220387 -3.4091332 10.491776 -6.156672 2.795611 -2.5738182 -2.6530588 9.340277 0.86567533 -3.3570986 1.85659 3.502348 -1.2962705 1.7097825 2.6178153 -2.8885813 3.1197438 -3.6430645 -5.4106684 2.511069 -0.74037886 -2.5686748 7.499185 3.2697554 -6.793316 2.2024555 2.393471 6.301949 8.498414 -1.8364663 -8.148657 -1.4949132 7.440013 -7.4371605 2.4120235 -8.938278 0.7387806 -3.6327891 -3.3257372 3.5248568 -4.1875525 -2.4902325 2.4963727 4.7452703 7.7564683 2.237403 3.1137872 1.2740574 6.375191 10.271123 13.062489 -6.0149465 5.207408 2.0839918 2.015259 -1.4171854 -10.448336 -5.918517 -4.1720457 3.5152361 7.990362 -3.2754092 -1.8889618 1.0544913 4.989791 -0.5799616 11.635666 -0.31007466 8.29529 -3.0771632 4.6230273 -7.0131617 0.9250715 0.51255524 1.4576492 3.701446	4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-TEMPO is a C-nitro compound that is the 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino) derivative of TEMPO (PDB entry: 1BAF). It has a role as an epitope. It is an aminopiperidine, a C-nitro compound and a member of aminoxyls. It derives from a TEMPO.
86289423	1.4647394 11.757587 4.5685716 -5.8846507 -9.07318 -14.894834 -2.1011112 -0.8215593 6.625126 5.0796146 5.7576933 -2.6726944 -5.0709963 6.2187624 0.9883185 1.2758 9.844368 -2.979082 -20.044012 12.00601 -6.022237 -15.700947 -10.990581 -6.056787 -7.8182664 2.291356 4.353318 10.517898 0.36629206 -6.196145 3.215689 -8.576177 -1.5664816 9.072932 15.078967 1.5381613 -4.2387 12.353963 -2.0504863 1.226252 -10.248559 5.0630245 4.7754216 -2.3287313 -2.3707047 -2.0100622 -1.8572304 5.247289 -7.5571036 13.65501 10.670143 -3.3464136 7.917058 4.754985 6.7801733 5.801303 -0.9326831 12.404808 -3.0682878 -1.9804751 6.6912894 -7.4922657 0.30845737 15.53232 -4.57201 -4.390769 7.626073 1.2893168 4.4117055 -6.543717 0.24011214 4.2470584 -10.942463 1.6327101 0.9374184 -2.168183 -11.937553 12.6064825 2.875501 7.5227704 -9.504122 -8.882163 -2.9244976 4.659031 6.340354 -6.083615 4.640258 3.6976578 11.094985 -1.0873071 0.15998074 -0.17414105 -1.0522126 4.297632 -2.1658487 4.959286 7.4632535 -0.7310831 -2.8282201 -3.9156468 10.573799 -4.13704 -11.831621 -4.41031 3.6146724 2.8276367 -2.9771402 -1.2405125 0.8432799 7.5961685 -6.179153 0.60605496 0.09763458 -0.1894972 13.958872 -6.0001206 -7.1547756 2.564941 9.935447 4.928961 6.2743554 2.4655952 -11.815621 -4.5130506 8.615876 -16.645418 9.6325865 11.1433935 -8.595304 6.7026205 -0.31346497 2.9275503 -17.28776 11.3158 19.583834 0.32154268 2.7528775 -1.0876542 19.176441 10.521751 -6.181174 -2.0706184 1.2931411 5.921817 16.800816 -13.425237 -6.587023 14.348389 -7.0848255 1.3803003 0.49017718 7.7254353 -12.8763275 3.5906518 5.385946 6.5625024 15.634402 13.094962 15.594905 -5.612517 -14.68683 -1.620788 -7.736956 -2.6883154 1.2584953 -3.4705033 21.872347 4.6237435 -11.090181 2.6584857 6.110919 7.9215307 6.3393035 -5.3956413 -2.8701036 2.627802 18.19145 13.215949 -2.7574732 -0.9049438 -5.4842544 -1.6696178 -10.299824 4.8536434 5.119172 -0.48436472 -2.7761667 -2.0289688 6.569473 1.9130371 10.263357 9.131617 3.9305675 1.060301 1.0182967 7.570354 11.004406 2.124028 5.1426024 0.79908466 -2.2702036 3.6960247 7.374427 11.625583 5.3323307 -2.3545156 3.0151818 -3.5844426 2.1135674 7.48003 4.2798696 -0.3828397 -7.212983 -3.7356186 1.2428949 3.5164216 -3.3845007 -2.6648629 8.691486 -0.32029885 2.3503366 2.5500128 -3.153544 12.924446 -13.182549 -6.455611 -6.190292 6.4212036 -0.9852711 5.1481833 3.1001265 4.0793705 2.7166042 -2.8686543 3.2008762 -2.604301 9.109793 1.8027217 -13.438078 -11.475554 1.9463793 -0.7371125 -2.7296734 -2.743009 8.331397 -1.5564402 -1.7080237 -2.0236633 -4.7347064 0.15436213 6.275714 4.194662 -3.7253077 4.546502 6.288635 5.1020956 3.4488778 -12.628862 -2.6766686 1.9645305 -6.3771744 -5.560997 2.9942122 -1.1484268 2.0098627 -3.8269756 6.458573 2.0774095 9.324095 -5.0041494 0.47624913 2.7920825 -1.2949464 4.2927155 13.880034 12.439069 0.6369588 -2.6704443 3.0653498 2.4755955 -4.6641164 -1.3354541 -3.7712548 1.8976406 9.066877 -6.7601414 -7.93119 -2.8924725 10.249572 1.0884622 9.547057 -9.181111 22.420551 -3.417927 0.18646428 -16.041822 -3.0855417 -5.515237 9.521497 9.025929	Sodium[alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll] is the sodium salt of alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll, a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre and with the carboxy group of the residue at the non-reducing end methyl-esterified. It contains an alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll(1-).
71306373	-0.8189308 6.122329 -3.2189772 -3.5574656 -0.11523516 -7.711054 -7.397459 4.0647697 -1.4779224 1.8546464 6.8087378 -8.33511 -0.030611217 9.686243 3.687495 -2.6193037 4.316463 0.26509696 -10.626524 5.169455 -4.4266744 -2.985147 -0.7305622 -6.8629766 0.5980543 -1.1523132 -0.7384429 7.944893 -2.9999948 -6.8946195 -0.8969417 -3.3383732 4.233688 5.4900618 0.456177 6.047352 2.715979 3.181644 0.9999462 1.570897 -2.8288233 4.193874 1.2536062 -5.6074777 -1.9902033 -1.9078374 7.4994106 -4.7162466 -0.4401895 2.6471431 8.036898 -1.6376112 3.4976115 5.4005904 -0.80413854 -1.2220011 -3.046354 -7.0828624 -5.3276424 -1.3098193 0.15251684 -1.3085607 -1.2053272 1.5060754 -3.264732 1.0645409 -0.11671802 2.235434 -0.89775735 3.3913581 2.3831146 2.0178227 -4.4157276 -1.0909477 -4.3215623 -1.5854222 -6.5239496 5.6183996 8.050029 9.202101 0.9988584 -6.362 0.648698 1.3628666 -1.3101721 -1.899829 -0.9078265 -0.4744253 6.652091 -2.0097446 -4.1513953 -4.822272 1.0470606 2.0506146 -0.08104226 2.6836543 2.6338675 -0.9947579 -6.201861 -0.53887826 -1.6985877 -6.090933 -6.040296 -2.4271555 2.1493282 0.5460065 1.7937111 -6.8304615 1.7406628 2.1872313 -1.4595842 -3.3237007 -5.860269 -2.4857893 7.5971746 -2.5985594 5.589313 1.2904618 1.9782652 5.4500904 3.7550235 -3.7390454 -5.0238166 -1.8486867 6.8545012 -6.0451345 8.18507 4.5787616 -0.36034983 2.5328877 6.2360525 1.6394023 -9.993997 3.8985608 7.965979 3.3815758 -1.9310465 -3.6354725 3.605298 7.622548 -1.7666444 -1.8864613 -2.3015146 3.0401993 10.687006 -6.6491985 -1.8467536 3.7831068 -5.0599575 1.915298 8.487616 -3.7758462 -13.094074 0.9796291 -1.5729141 0.4781763 5.6062007 0.04851857 2.2027512 -7.960223 -3.9294562 -1.4550304 -4.63298 -3.3587854 6.777747 -7.04913 11.36701 6.396848 -4.802332 -2.147491 0.30968183 -2.3373842 8.13048 -0.36736196 4.235802 -3.100336 4.611554 1.8906827 -2.627849 -0.5319612 8.654535 -0.93263173 -4.900558 -3.4072676 4.0404468 -2.085803 -9.024112 4.0012994 -0.35020944 1.2907459 8.982839 -2.0552382 -0.023446364 -1.5919361 -6.887425 -2.245443 1.5146576 -2.2260609 -0.8264258 -2.4988055 -1.007961 -7.841847 0.7208335 3.7474108 -0.23489425 1.8455225 2.883632 -3.2594702 8.198815 4.2293167 -2.616006 7.6571937 2.4661725 3.4043145 5.8362904 1.1203196 -2.4537218 4.285009 -0.03853017 -3.131375 3.124023 -9.375647 -8.81318 -1.7919695 -9.277912 -0.26261652 7.335965 -4.036989 1.2254443 -5.033106 3.5828898 11.6762085 -0.70841914 -2.6261196 -1.4645329 0.75766695 -1.3022938 -0.5311769 1.7798488 -0.22622135 2.0577495 -5.227748 -4.708266 0.35392755 -1.2095103 -3.7898324 5.847063 2.3790836 -4.2819715 2.0190926 3.260535 6.1717167 5.712081 -1.3867258 -5.1224875 1.1181068 3.0620396 -4.746754 1.7060355 -8.041099 -0.06775996 -4.0109177 -5.146409 3.4255028 -6.4259114 0.045354325 -2.5555377 1.8897159 0.22078833 4.5088754 3.2954504 -1.1720984 4.7275085 9.740456 9.842408 -5.450278 5.2690516 4.5353227 -1.2457056 -0.39120662 -7.6583295 -6.7143373 -6.046146 6.13863 4.1152663 -3.8639677 5.5224276 -0.8189231 2.5226393 -2.5434616 4.6698604 1.3633559 7.258128 -4.983727 1.7643719 -5.491379 0.74934834 1.7432191 0.65717345 5.15393	2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate is an aminobenzoate that is the conjugate base of 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid.
53477628	2.2018359 68.91714 30.375404 -31.574469 8.385968 -134.02603 2.5379505 24.815384 45.51014 35.203484 20.835949 -61.45296 -49.014297 24.502546 18.81639 -29.08357 27.880434 -21.243912 -170.32236 70.73198 -58.649845 -102.61589 -62.6053 -76.25632 -62.373085 40.394917 18.28603 69.673836 -16.044552 -53.707355 18.19809 -33.528416 6.991817 73.208405 121.67962 20.51846 -44.575333 113.4096 -1.1590565 26.572245 -78.90258 -2.5795505 -9.404825 -7.4672685 -61.144413 -3.83419 -15.657832 50.919838 -13.981935 138.66255 72.09312 -2.483216 73.68958 29.605703 99.32596 -21.756971 -11.006627 50.603924 -24.506668 -25.911875 20.533407 -86.62156 14.188055 92.80155 -11.5285845 -0.09999693 25.572 14.937296 15.841545 -45.177837 -1.4837265 21.993246 -78.89611 52.371902 -4.9863353 -28.558636 -97.06569 90.29582 -0.6660074 26.976381 -79.09594 -49.39453 -25.36607 41.016468 39.803802 -20.296474 67.2928 30.87123 94.57904 -40.64621 5.707719 19.33115 15.28607 14.595869 -8.311794 -24.203812 58.414852 8.054889 19.443274 3.027765 77.55197 14.567305 -98.21527 -12.380667 14.7011595 41.003567 -0.8554365 10.860253 19.068104 68.73884 -60.382805 49.565926 -8.155314 -13.861062 90.36767 -52.100914 -33.4939 42.447407 83.816574 74.19893 92.580185 34.05111 -101.81264 -24.717918 51.260174 -159.80719 117.52359 91.58708 -62.99128 68.38605 45.811077 0.3789425 -90.17385 110.84698 151.89708 12.009034 47.148182 -4.747427 138.56267 73.67205 -70.63654 2.0501707 17.140148 44.358288 165.93184 -104.064606 -58.884743 131.73715 -95.618866 22.698946 61.56545 28.152203 -83.85111 28.021847 -18.750557 54.50003 132.23276 103.199936 162.79926 -28.165087 -138.04915 9.395279 -75.27213 -30.01714 55.124245 -16.7098 187.92603 71.085976 -82.593575 25.623272 60.88586 96.35508 44.069016 -12.983012 -30.309984 3.9253354 131.20984 91.71145 -62.285313 -59.753994 -51.927578 13.765752 -77.22712 11.043485 40.294376 1.5877113 7.6503615 -39.164642 45.31036 27.937931 50.353558 84.72032 6.6385593 32.913555 2.567217 47.196625 23.4548 30.467958 27.290442 17.071796 -26.307434 -11.7064705 50.027817 91.26768 44.400684 -31.43135 -6.060311 2.8792126 3.0036907 59.71223 2.203219 -19.863611 -26.512459 -53.97018 -26.570938 41.64558 -42.68991 -7.6024714 66.63227 -45.342808 -28.579624 16.221212 -23.111017 76.985245 -97.91643 -47.437317 -75.774155 26.968693 -2.142043 54.665745 7.54695 28.02512 -5.8695736 -14.825677 -3.4895194 8.628165 109.91619 -1.9012268 -97.95768 -36.84189 -17.956099 -17.616272 10.118439 -21.368738 67.42129 18.60912 11.011303 -51.130962 -31.821178 12.3604765 46.66266 16.211521 -41.98953 36.514652 39.800983 38.786915 24.336103 -111.588036 -58.130424 8.971145 -35.991047 -59.321327 17.384512 -23.797953 40.74701 -26.6453 42.35911 2.1301513 82.5756 -28.749077 -9.784815 -5.878519 9.93511 8.908899 97.05182 118.69201 -28.333725 -62.80051 62.555035 17.591846 -13.236299 -23.217438 -3.759322 -3.9981985 85.26087 -35.76741 -25.152308 -31.206602 86.04405 27.858238 60.08647 -31.524424 125.19404 -14.258392 34.88903 -119.39434 2.3555732 -25.25193 64.01104 48.972176	Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-GlcNAc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A is a lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, five glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage. It is a member of lipid As and a dodecanoate ester.
25245987	6.5306845 11.634047 -1.1655176 -11.751245 -12.0323 -13.120553 -5.330184 13.069877 -1.3041887 9.439477 7.2624917 -17.616644 2.8749955 12.388887 -0.65891635 -16.827763 10.522214 0.17436475 -16.595112 4.2560973 -17.057468 -20.42257 -14.325797 -19.289753 -6.377788 13.957645 6.613794 20.909624 -6.9070787 -19.44198 -15.93933 -13.512268 7.3892484 16.22819 8.003836 9.108555 0.43494874 17.634985 -1.150138 19.168722 -9.093176 -8.793729 10.55162 -12.332078 -13.466607 5.8048453 3.8351932 -6.0936136 -5.9275723 2.9457722 14.490137 -4.934378 13.356853 19.997923 9.687658 5.9704924 5.6376944 -11.975135 -8.16787 1.2046111 8.483523 -7.977961 -6.6392817 10.976593 -2.6116014 -1.75784 5.5298386 9.20578 7.6785216 -6.1619225 8.610251 6.8828735 -20.509365 -9.496314 -7.959969 -7.780759 -7.0620413 6.8381524 8.832306 12.678522 -0.75125825 -21.476053 -1.0776216 6.5840406 3.1528585 -0.7533739 0.10130797 14.042955 3.1731975 -6.374961 -7.8545513 9.532925 4.0599675 -1.556606 -8.193003 11.371542 4.3337736 -2.6846707 -7.3811846 -3.2599244 6.919299 -17.649235 -19.38832 -11.0119 -6.0851955 1.8143373 4.0817633 -13.492309 1.0938215 13.566126 -7.558042 2.837292 -17.399837 -5.503773 10.074796 -4.349502 12.599759 -10.365061 7.3278522 17.607592 17.978033 -6.790088 -14.421198 -9.116336 4.306636 -19.699156 17.035479 9.649751 0.48546782 11.687912 17.61872 -9.477297 -17.311378 1.7384758 23.247623 8.371137 5.9489784 2.0797758 34.180176 12.351909 -9.21693 -2.722426 -1.9875263 18.604458 14.254939 -20.740248 -4.7738085 9.952008 -8.144452 6.7260766 3.4772243 1.0600306 -33.033714 -7.625353 -5.541929 -1.041569 22.654522 13.592416 13.474458 -10.450897 -20.662113 11.815879 -7.758319 -17.1018 3.278932 -18.87629 14.403422 10.013898 -11.331102 7.5975876 -3.2708855 1.8576161 9.435773 2.497047 3.6066408 -7.2024546 11.551084 12.565819 1.0772097 -5.631578 17.614508 -2.0784326 -13.800169 -4.1307573 12.280214 -7.6560044 -20.090693 16.179083 6.3037915 11.443035 26.282928 22.084707 -0.9903657 -2.7424061 -14.125295 5.4779916 10.549349 3.045524 2.4172342 -9.1002035 -15.950508 -9.881542 9.167026 17.090097 -8.711471 -2.0014384 9.076946 -0.6309147 9.893565 11.129079 -4.116077 13.047344 6.4341507 -9.149374 19.412888 -7.1712837 -13.282945 -9.62517 5.652501 6.7747965 7.4570436 -8.117851 -14.954299 11.122598 -27.787033 -7.8076334 12.059318 -4.5879145 -5.1294093 -9.4643755 1.8320334 8.899828 -5.0033383 -18.261522 9.260323 3.6572793 21.132097 -7.413233 4.6866565 -1.3931594 12.710447 -3.3590016 -15.645817 -0.582814 0.86204034 -14.637978 8.220145 12.106041 -4.759826 -1.6273152 22.865763 7.8995914 -8.495514 6.7163754 -4.380175 4.3970337 21.513338 -10.55448 0.5983127 -19.508244 6.3810716 -17.911798 -4.979755 7.08084 -10.818999 9.945125 0.65808475 -4.5959334 10.599965 -5.609411 -8.420271 10.760407 21.093765 25.684744 12.627191 -3.287095 7.3890467 5.410454 -12.471227 -12.4616995 -16.349741 -5.532301 -8.120446 -7.459882 13.274901 -7.4668875 0.04792165 0.24645607 15.506086 -8.19802 24.525537 4.820199 18.538944 -2.8340592 -2.4323401 -14.300295 6.575774 1.9245619 16.467781 11.345269	Precorrin-2(7-) is heptaanionic form of precorrin-2. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a precorrin-2.
132472375	7.613018 11.932759 5.4157286 -12.939224 3.2416015 -10.635014 -7.305351 10.95897 -9.828423 8.174889 15.162725 -13.652349 3.818442 -3.7777522 -2.187038 -8.417938 -1.1121122 12.661978 -18.502193 -0.45933285 -10.187651 -5.6762447 -0.16821942 -22.843935 -7.686861 13.2536955 -0.0004621772 17.846388 -11.723712 -10.916478 0.7517137 -9.169401 -3.6192105 9.976397 16.689543 11.38379 -7.446248 25.070759 -3.8672848 11.029115 -4.615311 -17.096785 -2.893588 -6.990923 -18.864012 1.987156 -2.70615 5.154361 -3.1603203 8.991814 16.810972 6.9277244 12.804816 10.39829 9.968825 -15.19519 1.656856 -3.2199335 -1.3050989 -7.1873264 -1.9585254 -20.233625 0.9990399 24.216927 12.346262 2.2117429 0.31697863 -3.8046718 9.939944 -6.670739 0.90569603 -2.3302972 -10.306666 10.67161 -4.3447075 2.8489678 -5.373056 12.940984 4.5061045 3.0526931 -11.321652 -3.2165039 1.148045 12.44389 2.672881 -0.30074683 8.242219 6.8254066 23.836153 -12.590743 4.8580136 10.6119375 12.797652 -4.6753526 -2.0631568 -1.4362007 6.1619387 -1.217841 12.157047 13.040257 11.715518 9.150923 -10.020579 -2.118716 -18.63767 8.677342 3.8449059 0.34864253 8.822154 18.132784 -10.40503 7.973693 -16.88666 -3.358138 3.3158636 2.084624 -7.2712555 5.5270467 13.518692 16.368233 25.366808 5.066103 -12.365771 -0.7114697 10.435303 -31.68897 15.9838915 23.541784 1.89353 15.18992 21.288637 -13.7870865 -8.482472 8.641086 15.140418 -4.97559 10.134805 4.6547856 24.808308 1.6871631 -11.069612 1.8656827 0.7061796 8.950286 21.369473 -29.49485 -7.5840273 22.459656 -16.281034 1.6238716 5.5756655 0.59671646 -15.450975 3.440618 -8.204954 7.4421315 9.723961 21.40992 28.799225 -2.3005462 -19.228779 6.552128 -11.273354 -14.020333 15.294839 0.85717756 10.512811 17.475586 -11.291393 14.173626 9.779184 17.51116 -2.7538366 1.3739524 -4.902481 -1.5557265 26.884384 8.081356 -17.973608 -21.71799 1.0889095 4.3235044 -9.064284 0.80391747 12.531924 8.236972 -3.6451974 0.65434796 10.690779 15.508994 3.252386 26.772991 -3.6006215 -1.8777199 -1.6536529 3.1663194 4.6763167 11.540246 7.5857325 3.6760414 -13.936 -1.3700379 7.764772 6.8548203 5.6459365 -11.857345 1.4814804 -0.8527172 2.5119848 2.5626776 -9.779426 -1.432674 9.546316 -17.394318 -0.44122547 -3.6649463 -9.159477 -3.6843257 19.757158 -6.074812 -7.8423605 11.488996 -10.4660635 9.521756 -34.066097 3.381598 -10.239452 -0.93152237 -11.795573 12.297211 2.2857459 6.1961975 -8.200123 -9.72175 3.3133252 0.085020006 23.641603 -2.2518442 -9.23113 -1.0949466 -1.4619437 -5.0481334 6.3902483 -6.770036 7.3969584 7.63613 3.211094 -3.567368 -5.956915 16.648705 11.206678 -2.4611282 -1.5316633 2.0754025 4.4642305 -5.344094 12.028066 -15.158301 -13.277505 -7.763989 5.057842 -9.582205 -0.41216856 -8.698937 12.374297 -0.76562417 1.6500022 -11.48081 14.623443 -6.832343 -9.696008 -5.7561183 4.239986 2.5929234 2.753478 24.360268 -5.9755073 -10.3431015 14.692171 -7.2323203 -7.5797596 -1.8269172 -9.060698 -4.1763043 16.833157 8.859733 3.843189 -6.4530745 11.251475 10.964372 15.450603 6.066818 10.942892 -1.8471384 9.31224 -10.711793 7.6145754 1.3168092 6.679192 9.917314	1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate.
124202379	6.812203 13.102144 0.15602933 -7.9592905 -3.337929 -9.5405445 -8.328404 4.5301394 -10.890698 6.9684258 11.511576 -8.952635 4.85257 5.404199 2.9622252 -5.7039037 6.2950253 4.163863 -17.670904 6.5994945 -5.0668635 -7.3566337 -2.0599234 -10.691189 -8.618179 5.112998 8.524182 13.33604 -7.2850585 -7.927472 -0.6202046 -4.129235 -5.124067 6.616948 15.736083 9.113036 0.39986783 5.3249063 -0.8878038 4.410623 1.26221 -5.1499114 -0.2975735 1.3007576 -8.821444 4.40114 -1.5779657 1.7612858 -3.2282188 2.3919048 7.9819627 6.908661 4.3484745 5.871306 -0.15906557 -3.7913122 -2.77421 2.643343 2.7115421 -6.543856 1.1474918 -9.601383 0.37501228 9.904729 2.0191364 0.48246247 4.4955564 0.20316583 4.095039 -8.959731 7.7639575 0.5266886 -7.80608 0.8923898 -2.8013482 2.7607958 -7.5615664 8.011206 3.5055668 5.8722987 -5.6561575 1.1184981 2.562312 11.275524 1.8809166 -4.5760193 -3.9452465 -1.959456 11.84228 -4.532904 4.32553 1.6718298 6.7604604 -1.7354198 -0.6991478 4.327923 -2.5470443 0.122782096 -3.2859468 2.8073385 6.039452 -0.5543336 -7.51394 -4.6949387 -3.6296365 6.175809 -5.5206738 5.0168414 3.0547042 5.3694973 -6.4023566 -2.3927498 -12.109695 -6.002352 -0.83620894 -0.8286926 -8.80612 9.337374 5.7597456 11.755608 12.100643 0.2928851 2.1081207 3.4572086 8.299667 -16.13748 10.131311 12.176564 -6.201885 5.8440113 10.541462 -3.2062554 -4.9592624 2.306901 8.908078 -8.810325 1.1735528 0.14485234 13.997283 2.0776377 -1.8561972 1.0898291 3.5488405 6.98509 9.561461 -15.947323 -4.576838 7.0618367 -6.030343 -2.0548334 -2.4633012 -3.7037392 -11.251644 5.263855 1.5003202 -3.0648544 -1.0219623 10.623293 13.645396 -1.7340882 -10.447987 8.978462 1.7940515 -5.7828803 8.988773 0.82027996 6.0005984 9.691786 -1.9882461 4.3908157 -3.3207357 13.038089 -1.8017652 2.2805173 -5.2519555 4.3709006 14.154919 5.342468 -6.2153244 -7.875158 3.4785826 1.1184921 -12.263811 -1.1377236 6.6178813 4.714099 -6.7938356 -3.058943 4.3289037 7.618514 4.9256687 12.360218 1.9861847 -5.420829 6.279242 7.15531 8.733147 2.1678557 7.059434 1.4366556 3.688604 2.7365654 0.6626673 -1.2760062 3.3467507 -4.3460646 1.7524906 -7.447592 7.1635995 -3.0104713 1.4671376 3.5897496 7.9140067 -7.023857 4.753594 -3.3658276 0.47335464 -7.104886 6.082434 -4.271107 -2.2746038 7.8905244 -3.8055427 4.7602644 -14.719548 4.142341 -9.12391 2.1051862 -3.380001 8.352731 3.5464673 2.8967524 2.0922995 -3.9358258 5.2837424 -5.520919 4.3517313 -4.9850063 -7.6930037 -11.367394 -5.728441 -2.3216798 2.4953566 -7.0402617 3.0391037 7.1908154 -5.974303 -1.5239257 -5.811413 8.097411 8.272165 3.1934874 0.7735032 3.7839324 1.5400178 -7.596327 10.496723 0.004467815 -9.4427805 -4.4204955 6.2029777 -6.527008 -3.986507 -4.663229 2.2559443 5.776278 12.254275 -2.279746 8.637712 -2.5606313 -2.74088 -2.928525 -1.1260183 0.6272246 1.8559924 11.770008 -0.55038863 3.6551347 6.7243943 -4.606418 -9.334523 7.5452437 -3.4884434 5.378989 8.869364 5.2488623 -0.47582543 -0.18526137 9.190357 7.2245097 6.7154326 2.3108997 4.8959975 -3.060785 -0.6404179 -2.2633212 -0.27532545 2.921878 4.370117 2.1626284	Resolvin T1 is a docosanoid that is (8E,10Z,14E,16Z,18E)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 13 and 20. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T1(1-).
70679171	-7.2596455 13.865357 8.262903 -1.8439726 1.5610144 -41.81178 5.339408 -0.8289287 24.958931 10.01148 -0.054146975 -10.245561 -18.905453 10.389127 10.373101 -6.162901 10.899072 -19.521687 -48.85478 23.54797 -12.074383 -33.16603 -24.362425 -11.314025 -17.98202 4.265615 7.18934 13.163965 3.0442448 -14.137247 5.3066287 -4.724728 6.7511277 18.993008 34.2721 1.768256 -10.911905 21.998156 6.37763 1.0769156 -22.12715 9.977008 -3.4195514 2.5295215 -7.299093 -0.23162916 -1.7147446 15.378383 -2.8411024 44.554516 16.068584 -6.6108894 21.798832 4.8611884 33.243954 -0.38859528 -7.633687 21.500172 -7.516954 -5.505316 10.574897 -15.235697 3.6446357 11.226082 -14.357181 1.2446938 10.894589 7.830452 -1.1537311 -15.264983 2.3615751 9.968228 -24.065266 8.586605 -0.84754527 -13.813756 -37.218643 22.662554 -1.2543046 5.0991316 -21.862425 -16.09232 -12.480134 6.762487 12.759596 -6.0810738 18.969116 6.0750656 18.09424 -6.7168384 -3.3764644 0.5352104 -0.14224525 10.0912895 -4.811832 -9.480148 19.605667 5.5151815 -0.41609573 -7.820035 20.973217 -1.4804426 -29.733833 -1.8322937 18.067621 7.6364365 -4.119016 2.123 3.9436398 12.582469 -16.461273 12.462349 6.355117 -3.778618 30.624348 -20.336018 -8.649056 12.394428 21.452394 17.609562 19.16392 7.026709 -23.52861 -8.078148 15.524556 -40.9309 35.665524 18.018694 -25.550167 18.434488 0.767827 10.905499 -28.300436 36.572224 44.40959 8.676007 9.933732 -7.3127394 35.943085 29.246943 -16.466455 -0.91537446 7.237463 10.76569 47.31169 -18.796684 -15.977236 35.536366 -26.935463 4.0321527 17.664576 8.7505245 -21.266603 9.633244 1.1238719 11.085575 38.921223 21.831062 43.19665 -9.437307 -40.559288 1.3562286 -20.054974 -2.1414845 13.053027 -6.3204904 58.231735 17.487774 -24.901398 0.5347721 17.051014 23.807348 18.521585 -4.3389974 -6.8418303 0.13088174 30.625965 29.233746 -7.597426 -5.537251 -21.604319 4.719768 -21.015898 1.4762554 2.7764082 -6.90538 5.0243144 -16.642237 7.6077056 -1.534389 15.391061 11.0893345 6.0604854 13.451584 1.8603141 15.424193 4.3916526 2.7096233 5.0588837 5.2353773 0.0097779855 -4.487508 11.306387 28.76411 10.242624 -2.5307724 -3.3173413 1.2122433 -1.1040264 16.445274 4.325462 -5.889803 -15.035651 -7.9759316 -10.365129 18.757957 -6.1462617 -0.3614004 11.096701 -11.724775 -4.111332 0.6998834 -3.638562 20.619257 -9.422468 -19.163755 -20.49545 8.029625 8.023047 11.96635 -0.8068683 5.1241145 4.025556 2.088989 -4.2999673 3.8743684 21.823713 -2.053266 -29.825752 -13.361091 -5.509277 -1.641947 -0.53043765 -6.8256745 17.384365 4.49884 3.7848449 -15.103279 -6.393294 -3.7797563 7.863166 7.559083 -12.648228 11.954722 12.353822 17.33134 0.82587606 -30.695538 -13.182268 7.1677475 -13.688413 -14.5464945 4.9003654 -3.5421314 4.3668623 -8.603907 14.764457 13.250637 22.421858 -5.876914 2.1256309 1.3735727 4.120469 3.1462364 31.842333 29.38029 -4.316575 -14.322456 16.384075 14.647365 -0.54562014 -4.74848 5.9926257 1.0420367 21.181353 -19.467972 -11.575894 -7.318361 25.637663 6.951977 13.489425 -13.9819975 37.29992 -3.9285674 9.563352 -33.389904 -6.121734 -7.2820926 18.458735 9.027924	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-GlcpNAc is a branched pentasaccharide consisting of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-mannose and N-acetyl-D-glucosamine residues linked (1->4), (1->3) and (1->4), to the galactose residue of which is (1->6)-linked an N-acetyl-beta-D-glucosaminyl residue. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino pentasaccharide.
219	-0.5855591 1.514238 -0.99151284 -1.5890914 -1.8405619 -3.2798562 -0.049770415 1.0235825 -0.8176506 0.6580924 1.3852026 -2.641133 0.3895231 -0.8790807 -0.9169328 -1.2615039 -0.20006877 -0.84011126 -3.9531364 1.5753654 -1.4276419 -2.8698397 -1.1641482 -2.0987952 -1.0558605 -0.014609501 0.69278765 1.2830853 -0.9901133 -2.457532 -0.23727746 -1.050117 0.9020861 2.2237697 1.2223054 1.794461 -0.7538827 1.6118133 0.6845655 2.8201761 -0.99213576 1.3955895 -0.3019819 -0.7193138 -2.5534835 0.70888144 -0.18824583 0.7544741 -1.2156882 1.6501305 2.1236405 0.3842669 -0.1731447 1.5861593 1.6426907 0.6932703 0.46240184 -0.0818289 -0.09947613 -1.5447166 -0.3089696 -1.5448197 2.0149956 2.6624548 -3.2155287 2.0722673 2.212554 0.8343519 -0.02027206 1.0635322 1.5779176 2.1437123 -2.8233063 -0.47077888 -1.2107859 -0.8826575 -1.8369563 -0.13247629 0.42429122 2.2386115 -2.4586864 -1.5616994 -0.66508573 2.0141008 1.6280789 -2.1339297 -0.7242501 1.0328568 1.4013381 0.66384405 -1.0520992 -0.25672597 -0.5244738 2.4792395 -0.78819954 1.3101279 1.2029649 -0.7088057 -1.5387866 -0.7267178 1.711795 -0.1330033 -1.2195852 -1.5734891 -0.7365827 -1.0317081 -1.416661 0.10372597 -0.631635 0.41959563 -0.3852223 -1.5913352 -2.1670444 0.13296859 0.567438 -0.7865225 1.1596198 1.8003764 0.91984606 1.9591296 -0.18403725 0.17147312 -1.3702452 -0.4865653 -0.18819647 -1.2756493 3.250091 2.9147801 -0.61388725 -0.005537823 2.4641926 1.0746641 -2.7099416 1.9042768 2.480921 -0.016738117 -0.7065442 0.5671167 5.2840495 0.45673132 -0.49291423 -0.48700607 -0.43903226 1.852318 3.6948087 -4.2686524 -1.4316812 1.8163848 -1.110792 0.5148215 0.2054216 -0.6410281 -2.7173724 0.83749485 1.159983 0.7392223 2.8619218 1.3581378 1.8951107 -0.85334957 -2.8029125 0.37162727 -0.55321014 -1.9799716 -0.24797542 -2.4281292 3.7869828 1.9110032 -1.9537698 -0.19678015 -0.37234122 2.0577893 1.3395197 0.8335033 -0.39918894 -0.951049 4.5101223 3.2359924 -2.1235883 -3.2124553 1.4327253 -1.3219571 -3.2411304 0.61884516 1.7707807 1.2348638 -1.8502094 0.12562561 1.3411379 0.6840179 2.7576585 2.1589239 2.091767 -1.6556664 -0.50937456 0.45825553 1.8726991 0.90165627 0.4110949 -0.9233846 -2.540839 -0.31549418 0.6429384 1.6000236 -0.48053235 -0.41410297 1.5496354 0.44169146 1.8754241 1.3777465 0.83186686 0.022154361 -0.161636 -0.07707919 1.8899454 0.7348268 -1.9442662 -0.18989947 2.2532957 0.38306552 -0.5116906 1.7742416 -2.3269799 1.690085 -3.4928088 0.7657391 -1.5048879 1.4585352 -2.0642705 1.6600354 0.3115673 2.194215 -2.4722364 -1.0134273 0.7244053 0.86278236 0.92976904 -0.74775356 -1.1632704 -0.9323027 0.3252213 1.15849 0.09464124 -0.005854726 0.12408662 -2.0236619 -0.4590185 -0.06979075 -1.6769714 -0.04258573 2.1111505 0.8636742 -0.8481835 1.1960075 -0.88078415 0.2602208 1.1771133 -1.1843909 0.7915919 0.37441486 -0.1755233 -2.2976942 -0.2876513 -0.45127946 0.19733924 0.611239 1.849137 0.73394954 1.507773 -1.5923471 -0.8720149 -0.016493298 1.088612 1.9612803 1.8010544 -0.4195822 -0.58592343 -0.44816914 -0.54970556 -0.42739877 -2.471655 -0.24198312 0.33823317 0.027286053 1.8520648 -1.4853534 0.59164935 0.86285186 1.2069557 -0.027427658 3.9598622 -1.5882747 1.6590841 -1.9377775 -1.1680284 -2.8553634 -0.07507666 0.06450833 1.8620366 1.03417	2-amino-3-oxobutanoic acid is an alpha-amino acid that is acetoacetic acid which is substituted by an amino group at position 2. It is a 3-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid.
68759	-1.2806507 2.3996015 -1.0607781 -3.4806447 1.3320603 -6.3506513 -0.2646525 4.348067 -1.7989228 2.5160992 3.647265 -5.8401594 -0.6687181 -1.7992281 0.44121382 -4.8221602 -1.1513267 -0.9511483 -7.1567984 4.160151 -6.517096 -5.336978 -2.960175 -6.1198483 -0.80952966 2.8790677 2.6224186 1.9985131 -5.065313 -4.8901086 -2.1506574 -2.0258937 0.6632678 6.3089194 1.8322175 4.318563 -1.4928313 6.3459353 -0.5501621 4.402192 -2.7777443 -1.1898059 0.92061764 0.9023703 -7.035206 1.4794359 0.7566865 0.6127121 -3.361268 5.0577884 2.4146926 2.7568386 2.3203611 3.2675395 1.6033237 1.0121466 -0.16725199 1.2549744 -0.3948092 -3.2819154 0.7998923 -2.2846045 3.734511 2.9706163 -3.9206066 1.7773889 2.372297 1.0710787 0.6201067 1.5570332 2.3721135 1.724213 -3.0618994 0.69416076 -2.3897154 -2.6462402 -3.0363107 2.6591592 2.0271726 4.823267 -2.8915648 -4.088234 -2.068119 3.624867 2.2929866 -2.2955842 -2.4423065 3.4374914 4.4872046 -0.088848636 -0.25825417 0.9331027 -1.3166976 4.025469 -0.009705722 0.8497134 3.1799777 -2.546086 -2.107564 2.476208 -0.62817097 2.7529695 -3.9634712 -0.28085124 -1.1907758 -0.37773737 -2.3950615 -0.72939354 0.38190046 3.1086197 -6.6320243 -0.65173364 -2.748658 -0.9057241 0.9581437 -0.8058978 1.5400343 2.8477495 -0.8573268 7.418856 3.2819319 0.57775164 -4.9729466 -2.7861211 1.8290896 -3.0883324 5.994717 3.0681055 -0.7473093 2.46736 6.207499 -0.9053149 -1.7726147 3.85906 3.6234632 -1.6188393 0.9924132 -0.6140009 8.300832 0.6096792 -2.3916378 -0.106431454 1.7644613 3.4965 7.5789475 -5.7220078 -3.8884037 4.935745 -2.9004402 1.0008341 3.4904027 -2.81508 -0.6615769 0.3944571 -1.1066623 1.2212713 5.8194513 2.720131 5.173409 -1.2220833 -4.861208 -0.0051323846 -3.8091204 -1.7373742 2.2880466 -4.043339 5.8886013 2.3032763 -4.3898582 0.13922992 1.1200975 2.7919338 1.9888331 0.19144022 -0.7407496 -0.14616111 8.975243 5.71499 -5.7556868 -6.52275 3.0436158 0.93984085 -4.7103724 1.9124839 4.47138 4.6545696 -0.8770099 -0.059268326 2.3195932 2.5622783 5.0534396 6.245905 2.231831 -0.8302248 -2.063484 0.119151205 3.2757902 2.939703 0.45115885 -2.0958045 -4.9932384 -4.2343197 3.6246831 4.311447 -0.16008998 -0.4203428 1.510391 1.5702229 2.4962287 4.086244 -0.72156537 1.1908827 -0.21897227 -1.0720737 3.2558045 0.7645116 -3.9624667 -1.7049159 1.586334 -0.5952737 -2.17634 3.43251 -4.6669292 3.2558966 -5.737761 -1.4141207 -2.5117 4.088966 -2.1218626 2.9613602 -1.023379 3.9439273 -4.2068996 -2.0786905 1.1118016 1.2872059 4.160089 0.088611536 -2.1870735 -1.164642 1.2474489 0.016510114 -0.64233094 -0.12615478 0.066794425 -1.5065352 2.3606522 -2.857902 -3.2340028 0.94284415 4.8264074 2.5183225 0.3383172 1.477694 -3.5194435 -0.78764147 4.544297 -3.6938465 -0.13446167 -1.5076537 1.3077611 -5.1883497 0.3913886 0.48098192 1.8711191 -1.3602396 3.6904473 2.1659398 3.944446 -1.4773971 -1.9813806 -0.2138587 2.7165873 4.3767066 5.589095 0.47748056 -1.7457081 -1.9845803 1.1444272 -2.4954596 -4.767259 -0.5778501 0.15136658 1.189007 7.6276364 -2.8777647 2.1580887 1.0516052 5.8147717 0.3811993 8.696302 -3.320966 4.4135094 -1.213805 -1.0819898 -5.069757 1.0773127 1.1225832 5.4789233 2.981858	Glutaurine is a dipeptide resulting from the formal condensation of the amino group of taurine with the gamma-carboxy group of L-glutamic acid. It was initially found in the parathyroid in 1980 and later in the brain of mammals. It has a role as a mouse metabolite, a mammalian metabolite, a human metabolite, an anticonvulsant, an anxiolytic drug and a hormone. It is a L-glutamine derivative, a sulfonic acid and a dipeptide. It derives from a taurine. It is a tautomer of a glutaurine zwitterion.
14034277	-3.4489613 10.007715 0.48501563 -5.9503055 1.12321 -29.210348 -5.549385 4.29028 9.381517 4.678011 14.657607 -17.477959 -5.0234265 23.75655 17.08067 -0.8022088 14.524351 -5.616738 -38.84836 16.948645 -10.499327 -22.758677 -5.9622064 -13.5820265 -4.8252654 0.68874866 2.4938302 19.091177 -3.6883883 -7.928884 0.43752667 -2.7220764 8.43802 12.21474 17.209072 4.890108 -1.3808713 11.30367 4.1700115 -3.2838128 -10.661936 5.105317 -4.3446827 -11.9690695 3.0735486 -2.326315 11.0092945 -1.775653 3.8945699 28.101774 14.982471 -1.2987106 9.484408 6.5435824 9.173247 5.0874805 -15.383956 2.7231812 -5.7822022 -2.7062051 -2.7729065 -9.372367 -3.0412486 6.8938265 -5.7213383 -1.731379 5.3499484 6.99691 -1.8300557 0.3852285 8.21199 -0.47417092 -10.286686 5.9636927 -5.138127 -13.763706 -25.553448 27.102156 13.054078 15.194585 -5.7894254 -12.497921 -4.4035873 2.3322113 5.947019 -3.5041442 2.582451 -2.5446222 21.40439 -10.214519 -3.0846982 -11.666397 -0.8730764 2.3078818 2.0473545 -2.922571 10.265362 1.8367218 -8.316531 -1.7257916 9.578297 -13.870311 -22.031776 -2.8041048 15.20624 6.5267634 -1.3334434 -6.621067 5.2838697 -1.3890046 -12.630967 2.733219 -1.856706 -2.233363 22.768444 -13.722602 -2.862814 1.2283939 12.746738 18.100052 15.58048 1.9370409 -16.151817 -8.7330265 16.999205 -26.52248 19.962023 14.676037 -19.315016 8.993419 2.3884113 3.0675685 -22.084257 10.440435 33.38416 14.248791 0.9890737 -10.625827 17.506025 23.518639 -10.772872 -2.9782972 -0.9819591 10.646051 32.055668 -17.343948 -8.950828 12.408796 -18.319235 1.7157845 19.78518 -1.3587251 -29.370556 7.54729 -7.55444 10.505077 22.473642 9.3299265 13.678132 -16.652216 -18.365007 3.605541 -6.1702952 -6.16609 19.739222 -6.3532495 39.023148 14.2476015 -10.635511 -8.312763 6.067037 14.894485 15.315572 -4.324005 -0.5409006 0.7679745 15.247189 8.8032 -8.595403 5.9817066 -2.0631273 -3.6482291 -24.603025 -6.694745 6.4410553 -7.782222 -7.4184556 -0.9454056 -0.44167945 1.7260015 13.547645 4.497594 4.907343 7.056529 -9.073253 5.3467083 10.09612 -3.413768 -1.3282247 -1.8944417 3.1242194 -13.622382 8.681634 14.72871 0.8073267 -3.3666627 -4.350346 -3.7791326 7.2540183 7.8489766 -1.9908243 7.2103977 -5.099331 -5.1848807 2.4310193 6.9467306 -2.5934215 5.4508305 1.6175708 -10.872302 1.0646545 -11.269091 -9.61501 4.663434 -12.308194 -9.453529 2.8797278 -1.5883603 7.1107507 -5.6849008 8.615842 16.442732 6.9309525 -2.5787296 -10.567281 -0.73733985 5.27724 0.15192947 -12.051179 -11.07523 -1.9502501 -10.553166 -8.395934 -1.1712838 11.499107 0.4542796 4.210091 -6.497586 -4.878976 0.9716424 4.736406 13.265866 -1.1429782 6.786167 -0.8576712 5.1785884 4.264753 -21.575827 -2.1904023 -5.6376324 -5.9300265 -13.553531 -7.5415807 4.6217 -10.860771 -1.0588303 6.81214 4.540134 8.400911 6.712223 7.4032226 -5.4263587 0.12019837 18.586113 22.871403 8.851965 6.138733 3.6368701 9.755426 2.64592 -14.198291 -11.774812 -6.6283307 9.751677 16.017054 -14.655022 1.2810405 -4.99831 20.380621 7.7580285 2.731412 -3.0677674 22.453075 -2.8181632 6.4367237 -17.48439 3.571846 -8.472734 10.159926 7.794084	Myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside] is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the hydroxy group at position 6 of the glucosyl group has been acylated by a caffeoyl [(1E)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-3-yl] group. It derives from a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. It is a conjugate acid of a myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-).
135911935	-0.20379812 11.536599 1.024835 -5.058518 2.9190924 -16.85933 -3.5681632 7.4763045 6.3671117 4.6062493 7.7211714 -12.7755785 -2.6777506 9.445768 2.1689382 -5.3768015 2.5480533 -2.4830236 -22.12655 8.71302 -9.991423 -10.923475 -11.852069 -8.607169 -9.563191 1.2894418 0.69204247 8.509671 -1.5361227 -10.495686 2.0875068 -1.7393528 3.232504 9.099563 13.480372 4.2935934 -1.5410973 9.910026 3.4118555 0.5973255 -4.6557035 1.5881038 -3.5116055 -3.48515 -9.425237 -0.8102607 1.8826879 3.0692139 -0.03519754 9.064834 12.002919 -2.7462354 5.827716 7.518371 10.620514 -4.844362 1.3468189 -2.0634718 -5.951184 -5.0533757 0.65004635 -4.700156 5.7744074 6.6224327 -6.522291 2.3950274 3.6428266 5.0949674 1.7090688 0.2262949 1.0263351 2.7941124 -12.213201 2.2623806 -3.636397 -0.20651893 -11.918903 9.01094 3.7467973 6.766987 -8.832449 -9.276075 -0.9233857 7.300976 1.9238181 -2.263301 7.28312 5.091359 9.467187 -6.1572757 -3.317607 0.03315167 2.7940917 2.9091432 -3.6066585 0.071941346 6.9634676 -1.435465 0.2586804 0.43815634 3.766314 1.8577849 -11.85766 -1.5880083 3.5091345 -1.4452697 3.0950327 -1.8711154 1.9141251 12.197247 -9.868603 -1.6791905 -6.068739 -1.7925568 12.759373 -4.1395984 0.57856095 2.3914232 10.579397 9.500329 12.072352 -0.82757336 -16.87122 -2.769363 9.014503 -14.159843 20.720486 9.349047 -2.6634264 11.210748 8.46741 1.7223846 -13.960907 13.951691 18.938023 1.4114734 4.91212 -0.59287775 18.206718 11.398059 -0.66315174 -4.707204 2.9543817 9.5582 18.25424 -10.018172 -5.046224 16.847305 -14.103553 0.9385584 9.442389 2.062868 -18.20209 2.4487503 -2.9533966 2.5268252 15.460492 9.67487 14.153588 -7.697998 -11.107099 -0.4450054 -14.460987 -7.1477647 6.215634 -10.649508 22.601187 9.354292 -9.801181 -0.03041124 3.77303 4.5624537 8.58849 -3.9025502 2.014733 -3.9957561 13.857641 7.948016 -0.99037 -3.7919574 -0.25812095 -0.21682617 -3.650743 -1.2440565 9.458716 -2.6117308 -2.8151653 -1.1649672 3.789006 -1.2937112 12.409506 6.203423 0.6840884 -2.4557915 -5.1032395 3.7918131 1.6152601 -2.5789413 -0.33843124 -0.9504655 -3.2644773 -6.7040052 6.546562 11.956668 3.1697605 1.4893196 4.056339 -2.682288 7.3983817 8.148575 1.6386421 2.9878979 -0.59406424 2.959236 0.6204296 8.874908 -1.8332063 4.746056 4.4257593 -2.1978934 -1.2279627 -9.646728 -6.8905535 3.984157 -11.6824875 -6.6744742 -3.4467137 -3.1382148 0.6032347 -0.91614664 -1.8703978 6.020927 -4.679421 -2.1779907 -0.22162676 2.559033 10.655687 -0.93753195 -2.379971 -1.7424849 3.608996 -5.274331 -3.7786915 -3.5945377 5.4069753 -1.8841568 3.0101674 -4.6241374 -3.1022165 0.22006111 8.664639 4.422773 2.9913032 3.035098 0.090881206 6.6026587 1.8866007 -13.849767 -3.050328 -2.5611734 -2.4612916 -6.3900285 -2.9803243 2.5172303 1.7951458 -1.1929747 2.672938 3.7432764 5.4893537 -1.9992055 -0.10124898 3.2241285 6.7407 1.2768744 13.710865 3.5863113 3.3855088 -5.7952843 2.1698797 1.3291372 -2.614468 -5.217275 -3.1327462 1.2963253 8.952894 -6.648042 -0.48131472 -4.384252 6.096698 -3.4560437 8.599084 -1.8829333 12.613907 -5.495265 1.200939 -10.910177 -2.0181243 0.8832449 2.7764537 5.2628436	N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester(1-) is an organic phosphoramidate anion obtained by removal of the proton from the phosphoramidate OH group of N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester; major species at pH 7.3. It derives from a guanosine 5'-monophosphate. It is a conjugate base of a N(epsilon)-GMP-N(alpha)-acetyl-L-lysine methyl ester.
25243941	10.965551 24.673853 7.8185163 -11.49117 5.2964077 -25.962076 -9.13188 16.202673 -2.626832 18.946863 26.651602 -16.98105 2.2950683 8.462181 7.0971317 -13.208391 9.19022 4.602145 -37.855145 12.442666 -20.503983 -17.748362 -16.963787 -22.289011 -20.16729 11.654593 5.367692 25.165281 -11.769444 -18.960957 -1.1605649 -6.818212 -0.99157107 17.721165 28.891129 13.447318 3.8757741 25.349724 -0.4591971 9.198881 -11.028126 -9.004646 -5.28574 -9.20167 -22.935217 4.0925136 8.1849375 0.8120635 -6.4261208 9.704308 28.33484 3.5186465 19.566574 14.778529 19.767399 -10.529566 1.6080179 -1.6054565 -8.621243 -14.969722 6.28218 -18.905617 7.3679037 22.126396 0.4113845 0.23366311 8.848028 0.7080779 9.072907 -6.8798895 3.8863125 4.7851276 -21.841963 8.114793 -2.7093654 5.60873 -19.898325 13.737197 9.725775 7.1460185 -11.079572 -9.573598 1.1087532 15.945533 3.8678842 -2.622382 11.1783905 7.8994966 23.332905 -15.3923 -2.1551325 2.1503325 13.195076 -0.09865031 -9.789598 -0.59792066 14.198802 -0.72801965 7.5911427 7.037145 12.508942 9.777591 -14.225916 -1.852338 -9.518697 1.9458953 0.94170076 -1.5956393 12.164762 26.7121 -21.72718 -3.251045 -20.394934 -6.3828635 13.851529 2.6771166 -9.411728 5.813931 19.225515 19.554245 30.60752 -2.7863464 -20.301176 0.31229326 19.129084 -38.012 34.254795 25.932108 -5.76046 29.025122 20.439074 -7.1457806 -19.705112 19.441618 29.877718 -1.8743887 11.046779 -0.6135809 33.679512 18.376091 -2.72916 -5.9192963 6.762215 19.283995 32.332798 -33.39992 -7.088561 33.427525 -27.87379 1.5176386 13.328133 -0.055677623 -29.624065 3.0119755 -7.4162464 5.9849186 16.431984 26.252476 32.77917 -12.803583 -21.305748 7.7047153 -20.704634 -14.48474 17.19337 -10.439395 26.38093 19.773912 -20.546783 3.8857024 7.2894573 17.311852 9.799637 -4.1128254 1.5081129 -4.6789756 31.538912 11.035447 -4.5780153 -9.67647 1.7310842 2.1958165 -9.571604 -3.4249978 17.257812 2.2071557 -5.6856217 -4.5305204 7.035626 5.1575704 14.648295 21.167515 2.5156803 -4.263026 -5.149767 8.99545 7.189599 0.0120147765 1.9459277 0.83993995 -9.004681 -9.093604 12.619164 16.260391 5.757151 -0.3466007 3.1887922 -6.9407916 15.14342 10.55846 -1.6836454 5.1533823 6.20742 -4.60983 2.255634 6.844197 -2.5586047 1.1770838 17.600105 -3.92644 -5.810561 0.15467304 -13.75285 9.534552 -29.088606 -5.9330416 -10.303399 -2.7162716 -2.7411487 2.1773067 2.6188126 13.937873 -6.0020185 -10.932274 4.089019 2.0508072 26.406729 -7.3987827 -7.889719 -9.260433 5.294368 -1.3511078 0.40160334 -8.88076 11.973616 3.460494 1.6929748 -5.4385686 -6.4714603 10.148635 20.478592 8.3917675 5.1642075 1.3252928 1.4472461 3.3735466 12.686041 -20.98552 -12.312548 -9.230933 3.2444265 -11.3625 -6.0550113 -6.8239717 9.177555 -2.2673798 10.709579 0.0786728 16.80958 -7.955905 -4.5575633 4.4833417 13.737715 1.2624584 19.226263 15.55836 -1.0042268 -11.256681 7.619746 -0.74060726 -3.0937943 -1.7537363 -12.554374 1.9808176 19.298388 -1.0401899 0.91913396 -12.274195 12.964079 2.0500674 19.9092 2.4826977 18.081112 -6.684876 8.347304 -16.53131 -0.74505347 10.176936 5.797549 8.5911255	Arachidonoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of arachidonoyl-CoA. It has a role as a human metabolite. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an arachidonoyl-CoA.
53356760	4.581389 26.193586 8.266412 -14.816444 6.284485 -43.00744 0.07831967 13.4548855 6.4922895 11.031414 11.058874 -27.78512 -12.328872 7.7455173 2.128868 -8.135975 3.2897813 0.14373828 -54.67895 17.041937 -24.874609 -30.81653 -14.507714 -33.45833 -22.21966 22.491245 5.783842 24.354343 -9.344802 -19.073935 4.428361 -9.742928 2.4959033 25.924322 39.97112 12.125924 -14.143283 40.800037 -5.0258904 15.116305 -23.399721 -14.333345 -8.080553 -6.407996 -28.749773 1.5995439 -5.2210784 15.429922 -3.9798744 40.347683 28.274618 5.054682 24.361877 12.5224495 34.74438 -14.9768505 -0.048931688 11.117734 -7.062463 -11.046761 3.6348658 -35.156776 10.254099 36.610397 2.8583531 1.6880662 4.035998 3.0877237 2.8775258 -13.567261 0.7669194 4.447854 -25.270271 20.641964 -2.9999197 -3.85947 -25.3338 26.877064 2.1416411 7.3951535 -25.717932 -17.045359 -4.6077704 17.301277 8.501221 -5.273697 25.096157 11.402211 36.338905 -15.743799 3.4647365 7.1189623 11.005503 0.10591464 0.4374978 -4.0263443 18.409628 2.3906384 12.618363 12.072116 26.68349 13.478185 -30.291086 -4.8551073 -2.8767462 10.883285 2.235917 10.7203665 10.942863 24.944923 -23.095778 15.609577 -10.97852 -4.031055 24.557129 -15.771345 -9.329455 14.762235 28.818214 29.405344 37.055443 12.549892 -39.041286 -5.0756817 14.112831 -52.715836 36.897137 36.23507 -16.143827 25.081072 24.922564 -4.9794083 -24.728447 28.366716 47.43298 -2.0259075 19.269178 -1.0088259 48.012318 14.927279 -22.462261 1.8911626 6.2156353 15.263001 54.02958 -39.1832 -19.76331 43.801823 -34.298996 6.8577185 23.964573 5.3657174 -30.847008 10.980935 -11.399565 17.274685 40.577526 35.878307 54.151047 -9.175019 -41.527428 7.440331 -27.05034 -15.002439 22.490396 -1.7731888 54.160305 24.745914 -23.47989 12.558356 20.113098 37.644367 9.032322 -3.2639496 -8.791337 -0.13108356 46.251213 27.619734 -28.128866 -28.37432 -12.841728 4.2687616 -23.969402 3.6309836 18.793493 3.5281518 5.853078 -11.792955 16.049974 15.915236 14.923598 35.514366 -1.0711322 2.8820155 -0.030138254 15.337849 4.06422 15.281782 7.4442444 2.7554348 -13.738664 -4.229406 17.400892 23.316198 14.541475 -13.405669 -2.295085 3.0167215 5.247098 16.030998 -0.11491141 -4.4338193 -1.0895826 -17.961779 -8.670039 10.713608 -19.7985 1.9677725 28.401314 -17.67593 -12.465367 4.0340037 -8.680042 21.75243 -40.30824 -13.19242 -24.303944 3.5177054 -6.732641 20.334072 1.9209373 9.330792 -10.234458 -3.2228405 -2.004942 -0.9560726 39.309685 -0.32329103 -23.986523 -4.7946033 -7.0968456 -9.220839 5.2944593 -7.4764433 24.756207 9.684672 2.4117994 -16.967337 -9.452377 10.840749 16.616667 2.4751496 -9.260711 16.833923 11.768051 8.506731 9.049061 -37.3235 -21.889282 1.601153 -6.374172 -17.156893 1.7640676 -9.559393 16.888874 -4.263612 13.293212 -8.442031 27.540659 -10.380253 -8.263505 -4.7839828 1.7797401 -1.1904373 26.175356 43.143536 -12.532077 -23.957369 23.580524 0.094951406 -3.180519 -11.208112 -7.5205593 -4.6932545 32.91442 -5.646952 -3.9486933 -9.064388 26.09441 13.950664 19.774805 -6.074435 36.542732 -6.204731 9.849427 -34.741516 4.600842 -4.838598 22.135424 15.971119	Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/2-OH-24:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(t20:0/2-OH-24:0).
71581120	2.3230848 13.819822 2.8551924 -4.798359 -3.929107 -29.881384 -4.68144 -2.2247894 17.7207 14.214134 4.700653 -10.451388 -16.014053 23.184788 9.526515 -0.80741155 17.959702 -12.617431 -41.687363 19.832306 -14.717349 -29.761713 -23.468832 -4.39078 -22.295721 6.7041497 0.85597694 22.907965 1.6306738 -13.499926 5.1387076 -1.2684841 0.2568298 15.646701 35.279167 -1.8842158 -8.64423 18.498919 -6.6979933 -2.0093732 -19.290558 6.7976117 8.919607 -1.665441 -3.7851863 -5.9900317 0.8607358 6.1232257 -2.2727687 33.195118 12.796894 -11.078691 19.408127 -3.810728 22.38228 9.002275 -6.4336333 19.789827 -7.2506385 -0.15814711 11.801539 -16.522337 -2.6573637 22.183681 -10.8455305 -4.3267813 7.017116 10.692921 2.305219 -14.621532 -7.1676736 7.962102 -18.453474 6.5225315 6.6714034 -12.554866 -22.557362 24.880293 2.6249435 10.195059 -16.829197 -7.46951 -4.4884706 11.95703 7.962984 -10.276295 17.1843 -2.3376892 23.062222 -10.076959 2.1141486 -1.6752204 -4.231176 3.5767345 -4.723069 1.3238419 6.3900394 6.427014 -1.4746593 -6.7814455 12.795149 -12.020564 -24.10037 -0.19839345 19.143568 11.842235 -7.539738 -7.6251884 -5.549395 13.1848135 -17.842133 10.17977 10.393542 -3.4223387 26.754646 -17.662622 -5.227284 5.496458 18.138525 16.731775 15.225702 8.825136 -18.226841 -6.2899566 15.627225 -38.622078 30.399231 13.685256 -21.98167 17.959883 3.3361893 4.737126 -24.833967 23.436749 36.264137 9.091841 11.402904 -0.32404828 26.025717 23.919498 -17.06571 0.48704153 4.3981977 7.7566624 25.541573 -14.104132 -16.218891 25.115274 -22.95674 4.124044 7.725099 3.499623 -18.402302 7.201649 3.647761 5.280717 28.710463 17.105251 29.787457 -10.238285 -28.789667 3.8965216 -16.081215 -5.1185074 -4.578482 -3.0521533 44.248104 12.243939 -19.573946 -2.49883 12.027705 19.85962 7.6237235 -1.1281335 -7.9891067 -1.9503111 14.017601 22.596197 -7.0751777 -0.9589499 -18.14944 8.5392885 -20.636478 -0.6320737 7.5385737 -5.5589237 0.7749622 -8.086184 6.9028187 1.6019074 15.002103 14.850835 5.5209665 3.0397012 6.6746135 8.744511 8.946017 0.6791507 5.8723655 7.105045 6.6064777 -0.7206736 14.617991 26.07343 12.93625 4.453834 -1.5200801 0.43625936 1.3505336 15.612101 2.726446 -6.4959364 -16.866968 -14.684106 -6.5433908 12.527648 1.4256146 -1.6531549 4.408865 -7.1963696 1.7024338 -9.486499 -2.6506946 12.555981 -6.1954045 -19.51162 -17.132069 4.490987 8.344242 11.601081 1.0914645 1.2672154 10.680217 0.46878362 -1.42121 3.4647884 18.933142 1.0071993 -19.469778 -16.792645 -9.897749 -3.6277776 -5.876824 -0.16556343 7.712954 2.7513237 0.72323334 -4.4609833 -4.6020064 -11.176191 7.209647 5.301921 -10.576142 10.976541 10.033492 16.665134 5.9119973 -22.393173 -6.200171 9.808516 -18.451662 -2.7042952 -1.6716362 -1.6348361 -1.9388899 -9.074609 9.958152 1.1121012 16.873695 -3.7857368 -0.10076908 -3.1830964 -4.748028 6.5689173 28.062382 15.233673 -3.2166426 -8.621313 5.598376 1.5115602 -9.825984 -9.046024 1.9785804 4.620401 12.38954 -18.673443 -22.118889 -7.722049 26.392658 9.754376 5.938834 -9.171239 35.62476 -3.452483 -0.17145804 -29.541353 -0.6714122 -8.674009 11.404157 9.159464	26-desglucoprotodioscin is a steroid saponin that is protodioscin lacking the 26-O-glucosyl moiety. It has a role as a metabolite. It is a steroid saponin, a trisaccharide derivative, a pentacyclic triterpenoid and a cyclic hemiketal. It derives from a diosgenin. It derives from a hydride of a spirostan.
6991985	-0.56787705 1.223537 1.3460325 -3.179624 -0.18942177 -4.9619 -0.34930894 0.63400674 -1.4365184 2.0810804 2.3747263 -2.9803028 0.26266283 -0.6607932 -0.042975068 -1.8894961 -0.4745166 -2.1636267 -3.089103 1.783673 -3.9480598 -3.7807763 -3.3143 -4.5915885 -1.5560243 2.225823 2.4402099 3.5417004 -1.5470083 -4.6947517 -1.1716521 -2.9743257 0.020486992 3.8573291 2.853673 1.8837475 -2.4360988 2.966147 1.1275833 4.994161 -0.1465904 -0.8112236 0.56253546 1.3405778 -3.554623 -0.16058591 0.47102544 1.1516072 -1.2112675 3.1188202 3.6736386 -0.48768514 1.9028683 3.288083 4.5650387 -1.0105523 2.2921119 1.0104016 -0.81527084 -0.78942144 -0.3552687 -2.2249153 2.532459 3.266706 -3.0903962 2.0086112 1.5908637 0.8516155 -0.4452862 -0.17241561 1.0636032 2.113174 -4.546027 -0.4135981 -2.7322743 -0.62964517 -3.5155797 -1.6779945 -0.39501873 0.73210835 -4.5790453 -1.6589468 -1.9321998 2.7028158 2.330843 -2.4217935 -0.8269359 2.082213 1.0251218 1.1190866 -1.0339819 2.099449 -0.020732924 2.8814507 -1.3886718 -0.005743131 0.7822279 -1.1748701 -0.780415 0.5952031 1.2908299 1.4790164 -1.3268456 -1.2767539 -1.4038776 -1.2162135 -1.2589542 -0.15846683 -0.13808396 4.2803483 -2.7962208 -1.5088016 -3.5777664 0.5622331 0.42913616 -2.431106 1.3378755 1.7710457 2.7220414 2.9061441 1.7602646 0.86412406 -0.77942175 -1.0872933 1.8179219 -3.4215353 5.9421735 4.445147 -1.0487058 1.608839 3.985747 1.0842296 -3.9927506 4.9153957 1.6681626 -0.117311485 -0.8723429 -0.23047923 6.9674397 1.2397137 -0.63069296 -1.2804857 0.72367525 4.6802135 5.2166777 -4.1664042 -0.20641074 3.0729449 -2.702425 0.26556528 -0.90329814 0.64497495 -3.1408355 1.0765121 0.1532604 -1.4998865 2.0175827 1.6938503 4.4535236 -1.6266787 -6.542759 1.2858187 -1.5624007 -4.080303 1.0850903 -3.1793618 3.4302902 3.596594 -4.1564455 1.531279 -0.15273228 3.0479708 0.19102313 1.4634004 0.34532782 -2.4571004 6.1311264 5.4441657 -3.463571 -6.221297 3.2109363 -0.5519918 -1.8036077 1.9398361 1.9328821 0.9799823 -3.0725906 -0.052357823 2.0372205 2.9354339 3.9743645 3.6712902 0.8348316 -2.134014 -2.0049925 0.8558703 0.67435277 1.1703286 1.8361795 -1.2004765 -3.1106427 -1.8109891 0.93327934 3.5214217 -1.7776821 -1.2050418 2.6180012 1.2973644 2.0386176 1.511328 -1.4664006 -0.39724997 0.26517868 -0.9329707 2.4869497 2.3020537 -3.948486 -0.58551836 1.5985495 0.79943573 0.111569926 2.437764 -2.7667239 1.7461635 -5.6733623 0.3959568 -0.2823375 0.9488185 -2.9877155 2.3343332 0.30883044 1.4671086 -4.054091 -1.9364146 1.6820234 1.131913 2.301623 -0.683602 -0.61845046 0.78632855 3.0895677 1.5183244 0.68713266 -1.9628898 1.0479107 -2.0350475 1.6586 -0.41085422 -2.4723625 0.8610259 3.3220348 1.2143545 -0.122151434 2.187078 -1.316997 -0.34600928 4.0491533 -3.1401234 0.41410518 -0.7838021 2.0063207 -2.6876373 -2.13224 -1.7253746 0.5770883 1.6593103 2.179566 1.64475 5.0454683 -1.7345378 -0.91961336 -0.5876469 3.9752207 4.921861 3.6935086 -0.6599813 0.71153903 -0.2663595 -0.81477153 -1.5413384 -2.8526285 -0.13092998 -1.162487 1.029775 3.5889592 0.11734 0.75128055 0.380539 2.2611935 0.19802931 7.287816 0.60547435 2.901649 -2.4870946 -0.7885844 -3.871091 -0.6541374 0.3791656 3.566535 0.2761057	N-acetyl-L-methionine(1-) is an L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine, obtained by deprotonation of the carboxy group. It is a conjugate base of a N-acetyl-L-methionine. It is an enantiomer of a N-acetyl-D-methionine(1-).
70678576	5.1545534 20.671555 -11.899458 -15.45739 -0.6526524 -22.012917 -21.350615 16.870178 2.8542619 21.773924 14.175215 -39.962585 -5.108531 16.12971 3.7051377 -21.73321 19.163467 -7.2443595 -42.10837 1.9967414 -6.8722587 -24.587576 -22.456276 -9.1698 -13.971362 18.544859 -0.2719391 26.464455 -6.022485 -32.511543 -0.5774752 -2.0396771 2.1268735 23.158232 21.75935 0.00030702353 -13.784687 21.495014 6.3176966 7.260407 -16.438442 0.26187977 4.9855204 -21.00192 -28.149275 -3.0965562 -4.99064 3.9705012 -5.534043 15.788391 11.57039 -12.159132 13.678344 16.83139 12.986077 11.173031 6.321301 -5.538914 -11.151108 -10.690241 19.354017 -13.629226 -1.7708931 13.38698 -17.180971 -7.106081 13.257127 24.013624 -3.0365276 -0.032408893 2.4502873 6.022385 -36.96502 -7.40554 -0.36050728 -5.682667 -6.845801 11.572627 14.132515 26.594875 -2.6306162 -17.33793 -10.247602 25.659842 8.746183 3.4847186 11.370794 6.8487253 9.878929 -16.042479 -12.471241 5.7372007 3.9622557 -4.143991 -7.427452 7.968204 7.0172396 0.9678475 -11.004508 -3.6885073 7.879108 -23.196524 -23.768581 -1.960786 9.390728 1.2643228 11.90562 -14.966381 -1.6693339 24.979334 -11.187933 10.828606 -18.154633 -11.114141 24.090778 -6.7433176 15.4409685 -5.896064 13.891658 26.780329 18.985296 -7.70063 -20.195145 -0.62748265 10.774653 -28.843096 35.99659 9.686597 -0.7968482 22.87566 18.733168 -8.481245 -19.197445 14.121824 35.706074 7.3548846 6.2874675 11.660981 45.051533 27.080658 -9.720555 -13.840786 0.8410896 15.961749 19.639595 -25.155195 -17.527334 25.534163 -30.945717 2.3223615 7.286787 1.5814943 -41.80068 -3.6193726 -5.8196054 -2.946739 31.329157 26.857815 30.568142 -23.197409 -19.391743 3.9290037 -15.29277 -20.03321 2.8459754 -14.867326 35.433857 17.448162 -14.208461 -2.0019732 -4.6325793 4.2170606 14.346917 -1.3345311 4.9850125 -14.60531 11.088053 17.838093 -2.443609 -3.7069905 4.0558743 -3.6433315 -14.388099 -15.089846 22.505737 -7.0167933 -25.76143 14.2204895 11.292326 7.7491055 42.60536 18.64924 -2.2048185 -8.586739 -9.803354 6.3121915 11.611537 -1.0501628 10.944575 -2.7608407 -9.916677 -11.441152 7.6681485 26.055695 -10.174326 -3.82741 14.686548 -4.585712 15.282496 17.11099 2.8280559 23.843773 6.620168 -6.343256 19.129126 7.2655177 -4.311202 3.2396872 8.426092 4.7694225 13.650985 -25.761631 -21.160604 10.160238 -31.302818 -9.545584 3.7826126 -15.226722 -2.8291416 -3.9698992 -0.54890156 11.830879 -12.993602 -25.70926 7.764265 17.892643 34.63916 -8.772939 5.747611 -16.49209 8.425006 5.846746 -21.549091 6.1678076 -8.214291 -18.660114 8.221925 9.551304 -0.48563984 -5.4004006 26.368576 7.171916 -15.616538 9.930072 4.445179 27.63064 19.282938 -19.14727 -2.3931692 -24.98004 -5.110738 -24.108438 -8.6018505 12.999788 0.61912477 6.4705186 5.48277 7.139823 8.229065 -9.097385 -14.2827835 14.78528 18.652092 17.616621 17.410746 -0.33834282 3.8108912 5.2557664 -8.584414 -11.472143 -10.115614 -8.712614 1.4223949 -9.902327 10.409982 -14.3483305 -10.475007 -1.2400632 18.38615 -17.033072 22.818209 -4.132016 26.875542 2.102142 -4.6492167 -31.750975 15.108557 9.225494 9.741241 22.40788	Adenosylcobyrate is a cobalt corrinoid that is the conjugate base of adenosylcobyric acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an adenosylcobyric acid.
5312978	4.3002357 8.450972 0.91297406 -5.8939276 -2.1332955 -5.5688057 -5.914903 2.9262862 -9.151523 6.796999 10.259041 -6.557392 4.5646963 2.3428795 1.8707504 -4.174144 5.169706 5.309343 -12.640519 3.0746932 -2.22566 -3.5091207 0.0037247539 -9.597646 -5.607003 5.09512 3.9583037 11.324537 -5.70485 -6.5700035 -0.4933625 -4.42887 -3.2485843 5.324271 12.322355 7.7089796 -0.34396574 7.8093486 -0.6072803 5.327241 1.4314718 -6.953695 -0.95478296 -0.7222692 -8.396727 3.5128791 -0.6256851 1.7926902 -2.5416882 3.1350594 7.1489277 5.724908 6.035376 5.919883 1.3013653 -4.9911957 -1.7676301 1.0076315 1.6705422 -5.110577 0.6740815 -9.100688 -0.41096464 10.876934 2.7095 0.81637377 2.418826 -0.6213659 4.651164 -8.230798 5.1891394 -0.9482789 -5.5010977 1.5673717 -1.4909943 2.7187152 -4.1971073 7.6544476 3.9017708 2.9656997 -4.3709083 0.5649763 2.5507603 10.183269 1.5721807 -1.9596931 -2.1494083 -0.5297538 10.392013 -6.748165 2.9004624 3.0644867 7.5362463 -2.0608573 -1.2951676 0.9138493 -0.9599458 0.30937266 0.75239104 3.3822303 4.407905 0.7372022 -6.009134 -2.3732336 -5.9973598 5.82893 -2.114478 2.1332085 3.993038 6.1494064 -4.99707 0.62872636 -10.860471 -5.138836 -1.4573632 0.84088695 -6.874605 7.481247 5.6577024 9.700582 11.837365 0.80563694 2.5940692 1.513283 7.554442 -16.26403 8.33145 11.920796 -4.84541 8.172347 9.782061 -5.6848145 -4.3281603 2.0368438 7.797158 -5.553107 2.431444 0.5065867 12.305995 3.2400928 -2.89084 0.8636642 2.7641404 5.286788 8.549093 -14.921763 -4.3198137 8.192433 -7.3713446 -1.0657661 -1.4943666 -2.665442 -10.134781 3.530234 -0.9046132 0.2912602 0.30752388 9.002226 13.488271 -2.4478798 -10.677651 6.5769143 -0.41987032 -5.284168 8.374287 0.6908635 3.6347716 9.401485 -3.0017169 5.3070173 -0.11174794 8.873035 -0.8010397 2.86722 -2.2385108 2.9545953 12.212953 3.6963751 -6.7006073 -6.2045608 1.6616473 1.6887686 -6.9404254 -0.065024205 7.0613437 3.6705723 -4.7053275 -2.0465074 4.0176206 6.827553 2.7968314 11.15695 1.006411 -3.2659488 3.5954282 5.677118 6.5433664 3.6062531 6.1253123 1.9886951 0.1739504 2.061177 1.6384994 -0.28279662 2.71898 -4.6911564 1.091993 -5.033985 4.1155252 -2.2261884 -2.0040166 3.0904143 6.9333496 -8.572887 4.524226 -3.854348 -0.24154058 -6.379684 6.5943456 -4.0811048 -3.24394 8.885175 -5.1032276 4.594867 -14.92757 4.3600445 -7.6366773 0.11996858 -4.1543965 6.009 4.037934 1.8235586 -0.25301605 -4.4256253 3.0437534 -1.6999801 7.671483 -3.3919744 -7.180098 -7.2055945 -3.6048548 -1.8092982 1.9072869 -3.473179 1.1306242 4.8048654 -2.7036738 -0.5476971 -4.806112 9.897632 8.151922 1.3910131 -0.7072406 2.783234 3.0045838 -5.7992034 9.726538 -2.3329294 -8.401613 -5.0892706 4.686301 -5.519284 -3.9730635 -4.0895677 2.1411405 3.353507 7.9559426 -3.9255614 7.8647585 -2.7073774 -4.353975 -2.330801 -0.06572962 2.1121225 -0.57880414 11.677722 -1.3891664 1.7656803 6.586657 -4.8133807 -7.755014 6.0046296 -3.1270776 2.0433438 7.4929295 6.119623 0.66365856 -2.8751798 7.651996 7.356863 5.791859 1.5369924 4.913967 -1.7732515 2.3842225 -1.8292559 2.0109565 1.8674307 2.6110175 2.1978621	9-hydroxy-5E,7Z,11Z,14Z-eicosatetraenoic acid is an HETE having a 9-hydroxy group and (5E)-, (7Z)-, (11Z)- and (14Z)-double bonds. It has a role as a metabolite.
91972297	10.265018 10.688859 5.877321 -24.493484 8.409159 -13.893896 -9.057207 21.528006 -20.528025 12.7889 17.319874 -33.001 2.7806735 -11.409117 -8.203536 -12.628415 -9.1143465 21.665668 -28.78562 -5.1912723 -20.080515 -12.623868 -1.5063345 -48.63632 -8.609392 34.70951 1.7860411 30.997778 -19.78344 -17.145674 4.986142 -17.850386 -3.32958 18.73215 24.4218 18.205523 -22.83265 50.819534 -11.667165 26.315645 -9.150775 -37.039757 -0.8301569 -4.6395574 -33.963314 -0.73938 -11.27895 11.235455 -2.8382256 22.586554 23.721148 12.660655 20.738823 19.231264 16.99028 -27.677927 5.8523006 -3.6886997 3.3908648 -9.761445 -7.431716 -38.839783 1.3578094 45.344604 26.037899 -0.75026274 -4.7180214 -4.019154 10.562874 -11.860811 -1.9049609 -9.314422 -13.952475 21.427128 -5.813986 1.1515832 -0.5931296 20.438034 4.578248 3.1671076 -25.433754 -6.404756 3.2609892 25.351759 7.3784933 -2.1323452 13.98089 9.635757 42.4423 -22.18164 11.588645 25.373152 22.136448 -8.333393 1.4676416 -3.9003477 1.641534 -0.8449845 18.272608 29.12802 19.52677 18.461037 -19.002499 -1.4957756 -29.719946 20.961958 5.982097 7.4273157 14.741117 34.572834 -16.030123 22.547516 -27.674171 -5.281664 7.6072392 -5.331852 -3.7069442 13.089525 23.872173 35.90424 42.512863 16.081505 -26.643936 -1.3079677 13.127968 -52.604565 23.666618 38.422535 3.949903 20.619717 42.402107 -28.128206 -12.883867 13.247257 23.367582 -10.687036 21.302921 11.592712 45.35003 -6.042859 -25.764503 4.86194 4.053838 18.402964 37.09822 -50.09009 -18.24026 38.479973 -27.536715 4.3759356 9.892599 -0.91495657 -22.912363 8.542061 -19.819515 13.458549 21.072216 35.62574 50.405327 0.49237448 -33.992798 9.167259 -20.966253 -27.905775 26.537613 5.996586 17.370316 34.62036 -14.35788 27.127592 11.94647 30.132849 -7.164935 2.5963001 -9.471715 -3.5025973 45.057617 17.939894 -45.783775 -48.015453 4.580436 6.9406176 -15.5651245 4.1198235 26.666807 15.686058 -6.0040298 0.43749064 22.329454 34.907726 7.082234 45.497723 -13.414696 -2.4039128 -3.5807366 8.020858 -0.062817365 25.980024 20.53215 6.273002 -24.741634 -2.6806393 12.931605 10.745647 8.217592 -32.176834 2.868853 0.6602922 -0.6116298 0.22372149 -14.65648 -4.1135845 20.369942 -34.700916 1.4058383 -5.9649363 -26.362978 -7.2204723 29.03117 -15.9298 -11.570101 18.70389 -18.535028 15.500612 -65.71307 6.5775104 -19.741186 -2.0182738 -25.01926 29.980423 -1.3483076 5.6454444 -20.448793 -13.549145 1.9204439 0.32097304 40.597103 2.0235424 -13.517757 5.2100143 -5.56916 -15.062698 10.680376 -8.156679 11.438261 14.901611 9.58175 -9.464055 -14.24721 27.678946 21.975763 -4.3812847 -5.816748 12.434317 4.356113 -9.724643 21.487587 -30.012955 -27.799252 -15.487811 4.544535 -20.204845 -2.1052964 -15.099187 18.082222 -0.1345018 2.0728428 -27.624472 28.905872 -11.006719 -21.441942 -15.471091 1.8513975 7.710119 1.594394 38.9682 -14.670682 -17.274897 25.428154 -18.83659 -19.678589 -6.936906 -12.953737 -10.856018 31.177189 13.366747 4.0533614 -2.2201912 24.136345 22.511433 27.135517 8.292647 20.648544 0.23977396 11.681345 -25.547106 22.954622 -3.3759913 15.524321 19.539125	(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate is a C79 alpha-mycolate having a saturated C26 alpha-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolate, a hydroxy fatty acid anion, a monounsaturated fatty acid anion and a very long-chain fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid.
86289798	2.3484085 4.2567425 1.4588675 -7.2779074 1.9935502 -8.955224 -1.790664 6.1665974 -1.2813814 4.3502817 3.2761912 -8.667337 -2.5948114 -0.34190056 -0.64418447 -2.8856423 0.68141574 3.795604 -16.196123 2.546651 -7.226312 -9.327158 -3.2107563 -15.082452 -5.3774905 9.310201 0.5178589 11.12846 -5.2619014 -5.988208 1.500685 -4.7383194 0.92870104 8.430925 11.775673 6.125561 -7.2869115 18.401253 -3.5939698 6.878997 -7.151869 -7.7577357 0.48594615 -0.9377738 -10.416525 -1.237677 -2.8263326 4.052093 -0.3782656 12.350983 8.293972 1.5260473 8.6123 4.8026505 8.590438 -6.6176643 0.14500903 1.7043495 0.693046 -2.7753408 -1.2132528 -12.400687 0.66350114 15.293136 4.759719 -1.151449 -0.3827091 0.58796316 3.321531 -5.4237013 -0.22865355 -0.27268273 -7.406209 8.491308 -1.1715925 -2.2863338 -5.625138 9.514234 1.1012086 2.7965703 -11.29597 -4.96142 0.13595337 7.5106583 4.1500707 -2.212517 5.0739512 3.1329863 14.339815 -7.441247 1.8050389 7.406482 6.3291283 -0.79211855 -0.14001629 -2.8388195 3.0610874 -1.2835468 5.651342 6.2268815 8.166414 4.0386906 -8.267757 -1.7158014 -5.028189 8.046764 0.17249425 0.74947566 3.6931818 11.709675 -7.2841506 8.0146475 -5.6438003 -1.5144374 6.319209 -4.881391 -1.4916339 5.2012157 8.625001 11.550629 13.3901 5.332187 -11.558245 -2.2471387 5.1910863 -20.947294 11.133699 11.448925 -3.3796015 7.529593 11.023901 -7.1247406 -8.408661 8.422169 12.57507 -0.80230904 7.4407573 3.221546 17.218859 3.4577928 -9.740225 1.7868869 0.6139896 6.2752433 16.489098 -16.427862 -9.27379 16.985088 -12.367511 2.554548 6.6494417 1.3010483 -8.522838 3.1764176 -6.9206085 6.3352795 12.300678 13.677729 19.990692 -2.2452352 -16.073917 2.114496 -8.864449 -7.16768 7.7828393 0.8676655 13.83061 13.211614 -7.861599 7.069204 6.9884305 11.383228 0.31975406 -0.15837756 -3.3523743 -1.2476726 17.826397 8.528565 -14.002931 -13.055061 -0.8291186 1.3639315 -8.636681 1.8124892 8.19359 4.2667065 -2.296964 -2.2721686 5.9640326 9.431494 5.748369 14.722214 -2.4519355 -0.05024872 -0.8392662 4.032334 1.1091747 8.081378 7.1109324 2.7425115 -8.082071 -0.6857259 5.8344364 8.363936 3.4180286 -9.446031 0.016533215 0.1337344 -0.9869784 2.7904248 -2.850839 -1.6980231 2.1682527 -11.966465 -0.064531386 1.300883 -7.9532027 -2.1179435 9.0268 -5.4948545 -4.016591 5.362594 -5.8748436 7.2638707 -19.796078 -0.82858104 -8.189194 1.59321 -5.327727 8.432974 0.0897813 2.116641 -5.1619396 -3.6512892 -1.468882 1.2665324 15.402714 1.2837137 -8.018892 -0.9459312 -2.2781174 -4.533845 2.0404391 -1.8350302 5.9197316 3.655644 3.8203764 -4.278666 -4.578692 5.100915 7.9282093 -0.6862015 -3.4377363 4.1281204 2.8366764 -0.30053154 7.0778255 -12.909797 -9.188058 -3.6369889 -2.400798 -7.49056 -0.42842495 -4.564614 5.6738453 -2.3329508 2.7264328 -7.6887016 9.934397 -3.5692527 -6.7601395 -3.1602898 2.7750485 1.9759895 4.7125254 14.6403 -5.4249372 -7.799036 7.3210692 -3.5031974 -5.711323 -3.521029 -1.346092 -3.6021323 9.6884 -0.53734535 -1.0397472 -1.6572429 10.631506 6.364977 8.431888 -0.9635602 11.537973 -0.00013439357 4.1234083 -12.322103 6.2769094 -2.3382442 7.07995 7.5326924	Oscr#38 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 21-hydroxyhenicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 21-hydroxyhenicosanoic acid. It is a conjugate acid of an oscr#38(1-).
46224580	-2.2906241 17.74005 6.759272 -21.86408 3.4816768 -37.13587 -4.2366037 7.5579495 -0.64322126 7.2571516 13.065087 -23.182861 -9.951472 7.195961 4.347033 -10.014175 1.7264609 -1.7936764 -49.836586 17.91092 -26.255018 -27.19574 -10.7900095 -30.76603 -19.687902 15.15344 5.484239 25.999363 -9.398544 -20.548943 8.152761 -13.765917 -0.95995104 24.871773 33.11062 13.661628 -13.04958 36.181255 -6.070005 17.225878 -17.520973 -8.2814045 -7.487109 -6.240172 -24.618063 -10.037021 -2.0018368 9.47862 -0.7283102 41.41768 26.105074 4.8983355 20.180115 9.544332 29.57615 -10.894559 3.0583153 10.01442 -6.5864434 -6.8755784 -0.96800923 -28.146784 9.029245 31.538483 -0.87418586 4.027123 7.9043884 6.729466 4.7187815 -10.318437 -5.123728 7.2133965 -27.481363 17.163147 -7.4297523 -5.9463334 -26.288435 22.187963 2.473285 18.230124 -32.413303 -12.543248 -5.634565 19.06833 13.718901 -9.671596 15.225384 7.101086 36.339252 -12.557791 -1.6340818 7.6898584 6.2779837 5.900906 -0.68704665 -2.6585715 9.486603 4.691891 5.4380336 9.648134 21.27384 5.1398263 -24.156113 -6.2216487 1.0706927 10.483121 -1.5501922 -1.6653535 3.0972717 25.66568 -22.230078 6.9087296 -17.564917 -1.7015207 22.055649 -15.525923 -1.6849552 18.34481 21.991037 25.105236 29.86313 9.659896 -26.423706 -5.106804 20.28473 -55.08744 40.382698 33.418346 -14.478403 19.399576 29.08943 -7.041706 -28.704666 33.340946 38.11088 -1.13111 7.4842796 -1.9680899 43.4256 13.490207 -22.74344 -2.6417952 2.2262855 14.692258 49.04802 -40.557602 -15.773661 36.522068 -34.403263 2.8025613 20.031353 0.75292575 -26.7347 15.180639 -12.479474 10.547753 32.84141 26.54204 48.11375 -14.399914 -41.77324 5.279642 -20.401825 -18.34443 22.223269 -5.545799 52.203228 28.595905 -24.335466 9.478792 13.828434 33.258907 6.916841 2.3791027 -7.801338 -8.203073 42.547016 29.671673 -37.086056 -37.48216 -1.8975949 4.4620557 -21.85126 6.6405053 18.087496 4.576023 -6.929351 -0.77194095 15.301738 19.946604 17.282852 28.811876 -0.54268336 -0.91333556 0.16020507 5.030727 5.718817 13.125721 13.499741 3.4417408 -11.888476 -8.6428995 14.247843 27.49972 7.814648 -14.891754 3.185956 6.288679 5.5107093 13.529811 -2.7847683 -6.1396103 -0.16762367 -19.598967 -6.5831957 13.232098 -19.743568 2.5962474 18.557604 -12.885313 -5.2058983 4.1769476 -10.883885 16.221237 -41.675926 -5.4966288 -17.18404 5.1710687 -10.714944 20.775356 2.162543 12.244736 -12.429574 -10.125189 1.9052986 3.4237578 29.945744 0.4850107 -22.547806 -2.5020418 -2.3020504 -5.89748 4.0583916 -9.080895 18.764614 5.792271 5.2351966 -14.603917 -14.350209 8.164214 17.912748 6.9578733 -5.367789 14.691618 3.121573 5.5970054 16.593605 -29.22329 -12.796274 0.24267815 -7.937966 -16.492685 -4.543565 -6.34075 11.138378 -3.0396185 7.2841077 -1.0003529 27.138918 -7.553653 -6.957713 -11.907973 3.294362 8.77704 28.182243 23.069292 -7.1664658 -9.380972 16.09097 -0.2265275 -16.597378 -7.6538343 -7.24335 8.76476 31.399754 -1.6189654 -1.7306298 -3.9799 25.723242 7.695646 23.919302 -3.781802 35.115166 -11.403426 5.5275025 -35.554943 3.9545827 -6.128842 15.423102 15.753877	GPL-1 is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
83063	-0.90894026 2.4719882 -1.2548031 -2.6506436 -1.3808842 -5.209467 -2.655779 1.6550646 -1.0056986 1.6473169 3.6516604 -2.9569385 0.9188456 2.3091831 1.8993137 -1.577288 1.1339862 -0.7003248 -5.1530285 1.3750832 -1.2123113 -2.593532 -0.8487301 -3.8377867 -0.071710706 -2.0053775 0.20464313 5.1980867 -1.2990226 -3.3595572 -0.37082723 -1.505663 1.3635937 1.8482085 0.21937115 2.7922475 0.8546339 2.0591037 1.3918087 0.62890583 -0.7340498 4.276666 0.58649474 -3.7428734 -0.6801559 -1.7272953 3.1685228 -1.1607302 -0.4285006 2.589882 4.86785 -0.7218202 1.8364234 2.54547 1.2183326 -0.96388173 -1.8310602 -3.2181609 -2.1689475 -0.25594884 0.037575677 0.19819798 -0.5038655 1.2591764 -2.7257202 2.498504 1.2278854 -1.3756008 0.34975523 1.8499167 1.2177997 2.0178297 -2.805299 1.459868 -1.5825438 -1.3794979 -4.9431334 1.8516507 3.2014039 3.2080429 -0.58963025 -2.6177533 -0.30035904 0.40487424 0.4407021 -1.8774488 0.5312313 -1.0662678 3.5928445 -0.58132356 -1.6300218 -2.314265 0.0753537 2.3772707 0.18632425 0.010388777 2.7837062 -0.7069529 -2.5141797 -1.7126822 -0.32365415 -2.4270406 -3.1460402 -1.710957 0.37327015 0.96537364 -1.1527876 -4.220863 0.7194546 2.2229443 -0.90136874 -2.480986 -3.5752556 -1.1659588 3.4106343 -1.7632194 2.850998 2.5914009 0.5894748 3.0572486 -0.36834913 -0.61036223 -0.1800867 -1.0587709 3.1572344 -4.385156 3.8283546 4.1125007 0.14535443 2.2291305 3.2231982 1.4344978 -5.73837 2.534057 3.386376 2.0999458 -1.7372824 -0.8514528 3.6414196 3.8573382 -1.8222859 -0.98944694 -1.698592 2.1279778 5.3631487 -6.214114 -0.44926608 1.0839957 -3.1543336 0.99206924 2.7987792 -1.8155825 -6.524473 1.1639628 1.1170822 -0.49858674 2.2448747 0.42787457 2.6863675 -3.8417575 -3.246748 0.101445034 -1.0446618 -3.0537553 2.262613 -1.9908462 5.2635965 4.10485 -4.9993844 -0.9154428 1.383811 1.8665063 2.6993382 1.8823769 0.2992915 -2.34984 3.6659513 2.8236527 -3.2291973 -1.4235826 3.481871 0.091729246 -4.5849123 -0.040465273 0.66823226 0.3187207 -5.165364 2.1562946 -1.3841673 0.046877116 4.155797 -0.077795714 1.2928756 -0.8074279 -1.5534049 -1.581604 3.801977 0.806404 -0.2577762 0.18308061 -1.6135411 -4.3462396 0.20667835 2.7797685 0.07410142 0.5791787 1.2863452 0.31091815 3.6196353 2.3921683 -1.379175 2.4834268 1.008487 -0.5481761 2.8417904 2.1034737 -1.8713449 1.0068015 1.0530826 -0.3200785 1.1927439 -1.5398268 -5.2272944 -0.60930943 -3.4079943 1.638361 3.1593878 0.62598634 0.3239636 -0.11595249 1.906079 5.089907 -0.5641999 -2.670836 -0.6231048 1.4556245 -1.0990677 -0.7657436 -1.1147672 -1.0430154 0.4657768 0.34601146 -0.5825625 0.012337789 -1.7186093 -2.361529 2.5879958 1.3189251 -2.6573737 0.9574697 0.98840797 2.721074 1.4382575 -0.53423953 -2.7721024 0.11391702 0.9524391 -0.94079113 0.79284537 -2.600388 -0.41763115 -2.387224 -2.3976893 0.6192613 -4.0655837 1.0290257 -1.8268977 1.4217782 1.0313076 0.59382224 0.5633655 -1.9442128 1.1903131 5.444745 4.322916 -2.9647431 0.45436502 2.0959573 0.34739488 0.6251806 -5.568121 -2.5945807 -2.0700247 2.5472925 1.1188537 -2.0642152 2.8823423 -0.42186227 2.8858564 0.13786596 3.1864371 1.2903357 3.9958417 -1.9356132 0.5373366 -4.127534 0.58642656 0.09694999 1.3340865 3.1520705	4-acetoxy acetophenone is a methyl ketone that is acetophenone substituted by an acetoxy group at position 4. It is a member of acetophenones and a member of phenyl acetates. It derives from an acetophenone.
336327	-2.5031734 2.6296954 -1.9173886 -1.1105272 1.3518842 -7.202649 -5.293558 1.6007507 -1.3845055 1.6365904 6.147487 -7.2297506 0.6328813 10.226277 5.9265094 0.5059266 3.0338457 0.5923705 -9.076688 5.30735 -2.455748 -3.7519133 -1.8121048 -5.5472255 -0.4870792 1.0909758 -1.2124584 8.546808 -0.39670435 -1.7205579 3.2499537 -2.5096154 4.9517274 4.74695 0.8906957 1.6308872 0.9459558 2.49321 -1.2796636 -3.5294695 -4.2838287 3.374511 1.7994361 -4.114529 2.919614 -6.916409 6.8059177 -4.6668143 0.75258183 5.446654 5.604667 -2.4805975 4.092679 2.4380999 0.11939628 2.3070168 -5.9750338 -1.952678 -3.2868972 -0.08749361 -2.5920248 -1.1811672 -4.379433 3.4191637 0.10849265 -2.823665 1.735732 1.592128 -0.054304212 1.486155 0.9345075 0.39378372 0.77176666 2.1854925 -0.25640047 -3.515098 -8.115693 9.619633 6.8950467 4.4539785 1.4678394 -3.0759223 0.9743672 -0.23636004 0.34902912 -3.036796 0.18567196 -4.7312393 9.788317 -3.2022183 -0.75244254 -5.0726333 -1.1032722 0.018527687 -0.25249535 0.2112841 1.3157041 0.9126482 -4.044531 -1.1516027 0.1296413 -6.6754875 -7.1873207 -2.0343454 6.0592446 3.4019573 -0.9081835 -6.287978 2.0901845 1.9111513 -3.221645 -2.2441995 -1.9908054 -1.8814707 8.288645 -5.0872846 1.2702591 -0.07415306 3.3502936 5.238621 2.9163554 0.9911507 -3.6399062 -1.1456705 8.6787615 -8.94619 5.4716 6.049479 -3.53639 1.8392849 1.3402987 1.432571 -7.399343 0.63500047 8.673884 6.4465733 -0.27545714 -2.5796018 2.326679 6.03571 -2.1628606 -0.33168945 0.34569046 3.463319 7.7338257 -6.112733 -0.92159754 -0.38377726 -6.8398776 1.6576538 6.0759535 -2.8766146 -10.752673 2.0560942 -1.3449091 2.0106525 6.1263866 -0.8622025 0.7299047 -7.457862 -4.473087 -0.5628752 -1.8518268 -2.6801326 5.578422 -1.4615581 10.00575 4.8207507 -3.523199 -5.556377 -0.4137416 1.3421077 6.022989 -2.2071645 0.96317816 -3.0598617 2.736874 2.2944553 -4.3506126 3.4798434 2.6124868 0.3443401 -8.099049 -3.0285885 3.7709634 -1.2008743 -3.7869875 0.18906923 -0.10874089 1.3565401 3.8549376 -3.2589417 0.14734459 0.99210346 -5.2216296 -0.9654463 3.7712889 -2.4486217 0.42599326 0.4905827 3.2453198 -6.4055424 2.074709 3.5752835 1.6776192 -0.9183621 -2.342083 -1.707407 3.5822976 2.2769094 -1.075678 3.6731336 1.0552806 -3.1739397 3.5568428 3.3640203 -0.182176 2.196843 -1.7386754 -3.4681153 4.639595 -9.365445 -6.598305 -1.970083 -4.90083 -2.653868 4.3627496 -1.9641856 0.69905645 -2.8344312 4.3378572 7.1365175 3.5675838 -1.4060303 -2.2895355 0.72244364 -2.555576 2.070184 -1.625109 -2.7082417 -0.47656113 -6.626098 -4.9142485 0.94779134 0.5800745 -2.3491976 3.6517165 -0.5335685 -3.9481485 -0.48698378 1.6383644 7.5093713 2.9898274 2.2675319 -3.4942 0.16849685 3.4369183 -6.002187 -1.4033183 -4.556535 -2.2606876 -4.3354807 -4.2746 2.3827844 -8.453018 -1.5514817 -2.1860194 0.9618614 0.6008295 4.9366918 1.6341256 -4.5868807 0.18279697 7.8323817 9.933413 -4.026681 4.079539 5.3279557 0.9481374 0.009715807 -9.705026 -6.3976517 -4.851398 7.832192 5.3494787 -4.8648815 1.0492673 -1.8991241 7.4334865 1.1684954 -0.33065155 1.0051855 8.219165 -1.4756384 2.8345816 -4.9676876 2.0471015 -4.0817313 1.1595668 5.6750836	(-)-medicarpin is the (-)-enantiomer of medicarpin. It has a role as a plant metabolite. It is an enantiomer of a (+)-medicarpin.
80697	-4.525348 2.65194 -6.7273283 -3.171186 1.1898451 -14.428163 -9.378184 4.1397147 -3.7408142 7.3525367 12.783643 -13.536256 0.009063822 8.811789 10.376508 -4.65545 2.5430455 -1.8075072 -20.418736 5.9962945 -10.252081 -6.080698 1.5319889 -6.911637 2.618292 -3.2806513 -0.55896103 8.498736 -8.795209 -8.636415 -4.9081283 -2.3900676 3.1016788 8.3947735 -1.7549307 8.2685 -1.9045554 4.800973 2.432446 0.28185195 -3.6417055 1.9211035 -0.834521 -2.2255335 -2.90321 -0.62419814 14.148672 -7.8113422 -6.2977347 9.45143 9.530512 2.3628395 7.5545993 7.5987535 -0.30427882 3.0649433 -10.600639 -2.2163227 -7.778211 -3.902278 5.5085645 -0.90977407 -0.3846037 -3.313243 -7.47889 3.1545198 4.5318384 5.458631 -2.242103 4.8341517 6.9645967 -2.5606997 -5.8171005 0.48220998 -6.7699265 -5.4849005 -10.417998 8.631423 15.910613 14.830748 2.7966242 -9.602464 -5.1462154 4.4939356 -1.4549823 -2.6244833 -4.0563765 2.5397189 10.962261 -0.9714756 -1.1939971 -7.4273067 -7.689588 3.5274477 1.3478364 4.87335 11.028246 -5.032578 -8.131751 3.5562515 -6.2327743 -4.0337496 -11.264723 0.56839776 5.597059 -2.459502 -1.5366349 -8.107236 5.0108743 2.1201165 -17.110334 0.7296481 -3.1645358 -4.5945573 10.21132 -1.0105805 5.385265 0.30447203 -1.3704208 14.083328 7.744029 -5.764412 -7.9052615 -8.845134 11.7212305 -4.718953 10.272838 7.6137104 -0.63028735 6.078089 5.658211 -0.27935487 -7.706945 3.9075963 6.272654 0.4245805 0.6912164 -11.069835 5.052128 9.1488695 -7.2198987 -4.480481 -0.097067505 2.6431625 18.138987 -4.5706167 -6.8485155 6.0401816 -7.6148105 -2.3964624 13.4402485 -9.6056795 -11.286342 -2.2553113 -2.3342876 0.5656632 7.567226 -0.8015851 0.14812027 -4.8109355 -1.510886 -1.3484436 -8.782402 0.4531648 11.296922 -7.2510557 13.26399 4.840305 -7.0758805 -7.1253443 4.4253726 1.3927307 9.919422 -1.8034391 4.7448783 -0.17867155 12.392739 5.775509 -6.3398466 -1.2433548 7.7847195 3.8855793 -7.7794743 -3.6681387 4.209767 3.1964219 -9.067085 6.1136684 1.2731353 0.8433293 13.473796 2.7530937 3.903318 1.4533125 -10.985513 -4.568859 6.6426907 -0.3860706 -2.4133382 -5.93291 -1.9570513 -19.826172 6.7587047 7.623534 1.137972 4.2666683 1.482434 -2.4116187 11.800918 7.954017 -8.467355 12.762192 0.33722368 5.789282 7.8297396 2.5739849 -1.0380259 4.76082 -4.2664113 -4.0803375 -0.03835001 -13.462592 -10.504712 -1.515951 -7.273075 -2.9827445 11.6289835 -3.5025494 5.6401744 -4.5441356 3.9067812 17.216867 -0.21841606 -0.43516198 -3.6073723 2.3008542 -1.8248118 0.07876088 0.38238934 -3.8208659 4.3585796 -9.686446 -5.123372 1.1248852 -2.1398287 -1.0701846 11.51207 -2.5539372 -3.7164977 4.8907075 0.87256455 10.638838 8.288813 0.9826764 -11.220229 0.27823728 3.1847615 -6.651961 4.329861 -8.01665 3.1631663 -8.213803 -1.9955379 7.1804485 -9.288134 -1.9184971 -2.6896894 7.506736 1.594591 9.1548195 4.1383743 -3.488835 2.7091897 20.048925 15.530684 -6.607416 7.866741 6.92167 6.3208213 -1.1142433 -12.638151 -11.640437 -6.6465774 10.025456 15.066912 -10.370917 10.356872 -1.601323 9.457313 0.25642413 9.998703 -3.6965137 11.951289 -4.6758547 1.3260984 -6.7740526 -0.031502813 3.978013 8.512398 3.9396446	Lissamine fast red is an organic sodium salt that is the disodium salt of 5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid. Used along with acid fuchsin as a constituent of the plasma staining solution in Lendrum's Picro-Mallory for fibrin. It has a role as a histological dye and a fluorochrome. It contains a lissamine fast red(2-).
135801109	0.027159251 5.0608177 -2.0567806 -2.131967 -3.8758702 -7.210711 -2.8974526 3.3778532 0.06798339 1.4414042 4.3565626 -5.7633815 2.3146722 4.620512 1.3525592 -2.3281066 3.4498715 -0.10315433 -8.691808 4.2321763 -3.3605127 -6.2715855 -0.4439761 -7.0013247 -2.9110334 -1.0072589 2.8220515 5.847284 -3.5305305 -4.7417736 -2.5532384 -2.1067946 3.5797436 5.193988 4.0421906 6.6426196 1.3260466 2.910401 1.5280515 4.2586613 -0.47807857 1.2228788 -0.7835365 -4.1301603 -1.0508007 1.8702757 2.5964608 -0.952827 -1.6632373 0.49816865 5.8675117 -0.37667188 0.3300662 4.954844 1.1908475 -0.4397904 -2.448594 -2.18196 -0.83534616 -0.47750068 -0.6717347 -0.66883373 -0.70133907 1.635456 -4.2052274 3.322773 2.2157829 4.3362856 0.84706956 -0.15161556 5.2710447 2.2139332 -4.6516953 -2.5084693 -3.508882 -3.5095747 -6.2770987 4.062715 5.997223 6.4598227 -1.5880066 -6.343125 0.35745314 2.805527 1.2444502 -2.586066 -3.882834 1.9348092 2.9763505 -2.1165636 -1.8390287 -0.8826151 1.2415149 2.326044 -1.3662626 0.9603709 2.0818663 -3.3144228 -5.2642207 0.19559135 1.3049508 -4.312604 -6.2128253 -3.0001252 1.4561659 -1.1467137 -0.48428166 -1.1361079 0.3034959 0.80576646 -0.5515716 -1.5069238 -3.6898785 -3.2203128 3.6348689 -1.5017455 1.0562181 2.6035712 2.4119728 5.998983 3.1776812 -1.9531357 -3.2484527 -3.9726045 3.3725057 -3.3343897 6.5554924 4.2464957 -2.1433618 1.6560423 3.1569042 0.23128803 -8.206691 1.9491739 7.9728107 2.6114569 1.076965 -2.836321 8.147742 6.4275913 0.15635782 -1.7285991 -2.0966783 4.5986633 6.83328 -6.6489973 -3.3741183 3.615898 -1.7116306 -0.1591974 2.2876623 -0.9226519 -9.832801 -0.016392 1.2796947 -0.4248912 6.1879425 1.0363111 2.3521128 -3.9532473 -5.0599256 1.9790094 -1.3851637 -1.7578936 4.4580755 -5.4861674 7.2072535 4.4038987 -4.0980434 -1.5191741 -0.7513508 2.0523138 4.4036193 -1.7353414 0.7049465 -0.0052818395 6.1472697 3.6713824 0.05779226 0.58931196 3.5808282 -3.995819 -6.8290343 -1.0613601 1.9128869 -2.5184352 -6.2355795 1.896103 0.39217922 -0.66327405 6.0519247 3.0967124 2.7985685 -0.32496744 -3.1483586 1.5704036 6.1191487 -1.9882731 -0.20294814 -1.2851151 -2.4842463 -3.1407738 1.194367 4.2597528 -1.398088 0.7062324 3.8023162 -3.1568096 5.4579535 2.3144193 0.6437283 4.7981095 2.5625803 -0.05350326 7.4480915 -1.3291906 -1.3826321 -1.2280957 1.8905487 -0.55932146 -0.37046146 -0.45488402 -6.8122644 1.6536119 -5.4924474 0.312763 2.1020079 -0.60620975 -0.026169285 -2.5560968 0.8827785 5.4461813 -0.5520811 -1.7163906 -1.1680869 -1.9182674 -0.22324054 -1.3424871 -0.75671774 -1.4014984 0.84269655 -3.8057406 -3.5713575 -0.07027633 1.0819652 -3.3208346 1.6038845 1.9128658 -2.375616 0.6912413 4.95135 2.357629 0.009886354 1.6701632 -2.5524929 -1.3337169 4.536694 -3.214726 1.6578039 -4.194182 0.70720553 -6.3472238 -3.801246 0.60748816 -5.6803775 1.8912125 2.8671217 0.33056885 0.913269 -1.2338748 0.87393934 1.0977746 2.5929267 6.859191 2.4871445 0.23338245 1.347255 2.301234 -0.79000777 -1.5585961 -6.5560107 0.39130607 -0.4770728 1.9209571 2.2801385 -2.7587972 0.92157024 0.5224433 2.7511756 1.1428545 3.0175176 -1.132279 3.7795167 -2.2984297 0.4118669 -2.9477854 1.3046905 -0.14507556 3.9026384 3.5941114	5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylate is an oxo carboxylic acid anion that is the conjugate base of 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid. It is a conjugate base of a 5-(3'-carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinic acid.
9891226	4.655274 8.180038 -6.137373 -2.3863075 -5.2067695 -5.1566405 -7.401629 0.91887623 1.0167195 9.065125 4.685799 -5.2164063 -1.9861379 15.348871 3.977497 -2.0196366 10.879865 -0.8708695 -12.525587 5.6776505 -3.7926974 -12.6104765 -7.4413753 -2.6310294 -8.169085 2.5122013 0.77107286 12.850433 -0.5946325 -7.4692507 2.529857 1.6541035 1.2181617 9.259752 13.227239 0.4455439 -0.08492023 3.6616929 -4.9448037 -3.1896336 -3.801988 7.0393033 9.35612 -3.6667435 -2.5202942 -4.4829397 4.862617 -3.5613644 -0.25004512 5.3388257 9.046069 -4.1481185 8.477682 0.90949833 3.0307345 7.2926383 -2.1454592 1.8900808 -3.1070108 -1.0920225 6.614416 -5.596724 -2.0236433 11.672 -6.3944187 -1.4575827 2.2618551 8.879066 -0.4499545 -3.9250631 -2.2852597 5.7682395 -11.169767 -3.6524234 1.8585789 -5.310524 -8.067203 10.674195 6.9008937 5.878472 -4.4567 -3.6143677 2.7415915 8.097714 2.851683 -4.708432 3.95915 -6.701756 13.228548 -6.991876 -2.4165084 -3.1203995 -1.4617567 3.6601162 -4.0657964 4.4928017 1.6117346 3.4565592 -3.1552026 -2.9962306 3.4238434 -13.924758 -9.794893 -0.8172454 9.882533 3.972994 -4.1151814 -6.3027067 -2.8809793 5.46937 -6.9048467 1.1869596 -3.108631 -5.0246077 8.839238 -8.459846 2.5840054 1.6566473 6.566843 9.989243 5.4048295 -0.9237842 -3.0126758 -1.6446515 10.6405 -15.070256 16.444183 2.44097 -5.216068 11.796229 4.9899745 3.33665 -13.455023 5.955841 17.33929 2.2837837 3.8458133 1.9310032 7.977809 13.231484 -4.183681 -0.96908754 -1.8983614 5.3790474 6.471299 -7.4073844 -6.7712336 8.247691 -11.173667 0.48482525 0.7952662 -3.210536 -12.863336 4.565285 1.1154556 -5.2609434 8.492249 4.476158 7.5508223 -12.189459 -6.7804837 2.5448706 -7.635803 -3.8910072 -2.8244936 -2.6099968 14.011811 7.9291577 -6.739338 -5.199451 0.5726509 6.7325134 5.500764 2.1676602 -3.3944798 -4.01059 -0.1362294 7.7840877 -0.8010165 3.6821277 -1.3511376 2.1519432 -8.529729 -3.468923 4.4143205 -4.765902 -6.385224 2.7786264 1.1010156 -0.45457762 10.102566 4.5865965 3.5416062 -1.7729717 1.6886599 -1.141882 4.939076 -2.6138408 0.8280382 3.9047945 5.548426 -5.146573 4.9899764 11.250251 1.2779056 3.8842895 2.2603168 -3.2664766 5.9136677 4.6929255 3.3990974 3.823111 1.393543 -2.0042377 3.0324602 5.261885 1.3898718 -0.23491627 -2.3326735 -3.5277576 4.9644504 -9.154814 -3.8964896 -1.5500596 -4.195355 -6.467112 -1.2573109 -1.5874208 0.42357183 0.5394078 0.8357819 3.3563745 5.0908284 -4.336901 0.06843148 1.9021331 1.2858738 -0.87944627 -1.3460011 -8.794867 -3.3163989 -6.1949105 -7.295977 0.18941286 -3.2538471 -0.113919765 2.576761 2.7007933 -3.5201247 -6.069063 4.999932 4.9237533 -0.66184163 5.447862 1.0303643 6.9363213 8.500435 -6.4575634 -0.5802797 -2.9597962 -9.688107 -1.0862063 -10.285693 1.0439919 -7.8861575 -1.8474077 2.2846317 0.45982373 5.0710845 3.1261637 0.45987597 -1.4323287 0.28399622 6.497303 6.0988393 -4.4143057 0.890345 2.6150723 -1.7395686 -2.2218182 -12.147981 -1.8654976 -1.7017797 5.492864 2.1718018 -7.18807 -6.7016563 -1.0300322 8.21413 4.520519 1.8299191 -2.9696743 13.340957 0.872559 -3.8846757 -15.105002 2.962562 -2.252006 -0.9357523 6.2685547	Epothilone C is an epothilone that is 1-oxacyclohexadec-13-ene-2,6-dione which is substituted by hydroxy groups at positions 4 and 9, methyl groups at positions 5, 5, 7, and 9, and by a (1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group at position 16 (the 4S,7R,8S,9S,13Z,16S stereoisomer).
102571775	6.583756 10.267744 1.6531918 -7.1203938 -3.3765152 -9.818143 -6.997349 2.3793395 -10.299021 7.6208324 13.601555 -7.7937765 5.0523357 4.9695044 2.6213045 -5.559647 5.7232375 4.3670683 -14.284418 5.84144 -4.3596606 -4.948358 -2.300892 -9.546284 -7.1438694 5.528836 6.6208544 14.067192 -6.142 -7.082057 -2.326604 -6.0272136 -5.09985 5.591864 15.113465 7.9003057 0.6189623 6.255189 0.06282273 5.65135 1.5335933 -7.509145 -0.5160245 0.22326346 -7.920793 3.8245413 -0.98534656 0.6890585 -3.7266314 1.900588 8.478708 6.0024257 5.4050827 6.03053 1.2113203 -3.5669262 -2.1133127 1.6452584 1.3130512 -5.157769 1.2801571 -8.605839 -1.4201432 9.724148 2.2121096 -0.13070437 3.763033 0.6209871 5.3675156 -11.12811 7.3312364 -0.021234423 -7.058144 0.45103386 -2.7173967 2.7243743 -7.3211803 8.031679 2.7862742 5.3732314 -4.4469485 -0.26515478 1.6582017 10.966084 2.3251073 -2.8920648 -4.206668 -0.56395435 9.246704 -5.008594 3.2445538 2.4544165 6.5806437 -2.2344956 -2.6145506 2.2193632 -1.6180853 0.48934802 -1.6281149 2.1775484 4.9701376 -0.27088574 -6.4325747 -3.603175 -5.7968707 6.1158214 -3.713461 1.6031847 4.1661263 6.8907394 -6.7139244 -1.9230503 -12.069043 -5.1693187 -0.6460731 1.6744667 -8.040033 7.2018886 6.185572 9.962343 14.527102 -0.9275974 3.4841712 2.1376054 8.983503 -18.128124 9.885292 12.238409 -5.8165174 7.715578 9.610782 -5.6263647 -4.5993075 2.4018166 8.004556 -6.846557 1.9179864 -0.061548382 12.446646 3.425288 -2.3750257 0.5157214 4.52733 6.283895 9.101164 -14.269993 -3.638816 7.5429773 -4.950746 -1.7757866 -2.1888082 -2.0575 -10.276784 2.5307772 0.41933504 -0.96966314 -1.4401866 9.162699 13.253324 -1.8843749 -10.883251 8.326552 1.0711845 -5.730323 8.6925535 -0.15147391 3.7821803 10.108458 -3.2277958 4.6957436 -2.1952817 10.533965 -2.2132406 3.688997 -2.8840692 3.610167 13.296343 4.3494296 -5.1962595 -6.2303877 3.5034525 2.361928 -9.167877 -1.2246199 6.194415 3.0130153 -6.79891 -2.0263305 4.282012 7.266277 4.760183 11.951966 2.3944812 -3.994091 3.556462 7.490944 8.838183 2.7702105 6.625045 1.2596396 1.908574 2.4434876 2.103836 -0.26012167 4.6133556 -4.130044 1.4885269 -6.5922136 5.5128913 -2.889256 -1.5247885 2.7762196 6.52396 -8.051327 4.530801 -3.9584718 1.3229574 -8.1575 5.0052557 -3.4848142 -2.3896165 8.308092 -4.5275574 4.093823 -14.619228 3.8998866 -8.284459 0.49083734 -3.9996455 6.38593 5.226707 2.7423017 1.0551708 -5.0773625 5.3072257 -3.1277263 7.3222656 -5.5251336 -8.08296 -9.863796 -3.2967505 -1.2865838 1.4193985 -5.585242 1.0173391 6.320058 -4.542961 -0.12572621 -4.680636 9.05629 8.851335 3.6418836 -0.49247992 2.3841 3.0884507 -6.013897 10.077689 0.17401312 -9.022779 -4.7420273 6.4600763 -6.1376715 -2.851338 -3.7793968 2.759676 4.683168 10.460405 -1.9943599 8.942467 -2.678563 -4.4709153 -1.803965 1.0342721 2.434822 0.2722628 11.48899 1.4187809 3.918917 6.006355 -4.939539 -8.329925 7.461596 -4.9326534 3.5884912 8.56508 6.733118 0.65622014 -2.797934 8.068085 5.9942656 6.605466 3.1936274 4.7167745 -2.2886353 0.91731834 -1.310416 -0.33079338 2.6173892 3.7842524 1.787666	(5S)-hydroperoxy-18-hydroxy-EPE(1-) is an icosanoid anion that is the conjugate base of (5S)-hydroperoxy-18-hydroxy-EPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a (5S)-hydroperoxy-18-hydroxy-EPE.
91825562	3.264836 10.52718 -1.5602028 -6.264328 -10.804312 -13.810272 -9.289026 -2.7010224 2.125399 11.271846 13.3591175 -10.628946 0.295437 11.511564 4.207656 -2.7000327 16.121439 -3.8546846 -20.384798 7.4020767 -2.0862598 -17.582243 -9.808358 -2.6458929 -12.849083 -1.3599107 3.0435705 21.953934 -3.4479856 -11.287417 1.5023801 -3.9264488 -3.4525573 11.508055 16.093641 2.1495497 -2.3571146 10.113418 -3.144243 0.9635942 -5.4230766 8.645794 11.28967 -10.148744 -2.7794175 -11.881575 1.5118837 -1.7044668 -1.4893755 10.72956 14.795372 -6.9482913 8.480649 2.726938 6.4846168 10.693691 -7.2487383 4.6602993 -4.3764873 -1.8233168 6.9910555 -11.012313 -6.669791 22.616117 -6.717052 0.008648589 9.785728 8.063354 7.6343784 -1.5040778 -7.169991 5.2734294 -14.608129 1.4146643 2.9526055 -4.709069 -13.99589 21.226152 5.611324 13.577759 -4.5150943 -3.5541742 -0.11173135 12.18402 3.4981062 -8.950394 2.6537037 -6.183284 19.57333 -6.4934344 1.0301352 -2.112818 -1.7933118 5.617617 -4.385441 6.6984844 6.012987 6.9944863 -4.483802 -5.5024176 3.9648855 -16.341415 -13.889459 -2.0149827 9.013388 7.112542 -4.824108 -17.00673 -3.6427886 9.734706 -7.4858356 2.682145 -5.11652 -5.240014 12.746752 -6.150704 -0.6665046 0.19764218 6.280043 11.326089 3.6370878 2.0009167 -5.0180926 -3.745525 11.992552 -20.612532 18.077892 5.6274137 -3.2722478 12.204956 5.2069125 0.5598997 -15.156268 11.221375 16.865587 5.7294364 2.4301755 2.6679845 15.851331 14.621008 -7.093437 -1.8671415 -5.57658 4.5942655 11.068197 -17.479527 -8.123787 7.7492204 -10.905294 -3.1559386 -2.118888 -0.62639666 -19.073214 7.169126 6.4757357 -1.4381802 8.972913 9.002296 12.6045475 -12.269094 -12.857296 5.9915586 -3.7864938 -8.021626 -7.4162884 0.30110455 23.739523 12.031999 -18.157593 -6.3859043 2.3498294 14.519229 4.4235883 4.6740794 -7.0103807 -6.4248695 6.231306 14.90796 -4.3733025 0.75351226 -4.1604195 2.8049328 -17.537725 -2.6002014 3.9825337 -2.4911585 -13.459557 6.1053505 4.386513 3.1320596 8.817445 6.9582634 5.511341 -6.1727757 5.906313 -1.9043565 19.881094 -0.8943617 2.837044 7.2009945 -1.9057091 -1.743573 6.081417 17.699604 3.6315908 2.550414 9.099059 0.9093431 9.067136 10.269337 1.7538351 -2.6274698 -3.7952616 -14.82331 4.0465693 4.875779 -0.7563109 -0.78654444 5.150351 5.126706 5.0042744 -8.868156 -7.9441314 3.1541147 -8.742996 -7.005357 0.5730387 3.7272243 1.1771514 8.088417 7.586822 7.3913035 3.0112994 -5.5585313 1.1914532 3.382335 2.42251 -1.8721528 -8.434669 -13.683671 -5.3402457 2.3107538 -8.716042 1.3520935 -4.7535996 -6.045994 -4.599775 3.6190827 -8.343782 -6.906026 6.5350075 4.210166 -7.186973 -0.21485725 -0.039670184 9.389633 3.063357 -5.973894 2.2520373 2.1671114 -8.724542 -4.4634004 -5.3086386 -0.13655841 -5.9495044 -2.004584 -0.18930775 1.0196835 5.7852554 -2.112034 0.86291844 -9.306068 -1.5426161 14.625048 10.891223 -1.5097106 -1.2926801 6.251509 -0.055939987 -4.418859 -23.948856 -1.9732759 -5.6698656 8.611805 4.7992816 -7.3341155 -8.655115 -1.5342679 17.023054 4.805865 10.115273 -1.8505744 22.279612 1.4246062 -6.0662 -21.00148 4.5616817 -3.9633505 3.5108278 14.975563	Trichagmalin C is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester and an enoate ester. It derives from a tiglic acid and an isobutyric acid.
95174	-0.8785522 3.3365757 -2.1320841 -2.4969447 1.5854864 -5.5792127 -3.1376371 2.65384 -2.8769238 1.5325439 2.9562845 -5.764434 0.79709333 2.1782935 0.37182918 -1.6501255 -0.077806376 -0.05036577 -7.005923 2.8029077 -3.8786554 -2.746201 -1.446448 -3.975487 0.35635436 0.6836439 -0.7758884 2.4806142 -2.2319384 -3.5794792 -0.35441867 -1.045811 2.5133874 2.3592186 0.5430243 2.7790363 0.026268542 1.9578656 1.1471682 2.0061786 -2.0320892 1.2740867 0.8272035 -1.7464708 -3.850442 -0.7864324 2.4755456 -0.62119687 -1.8946589 2.4727468 3.079368 1.1790105 0.3329633 1.7886497 -0.32401085 -0.33726418 -0.95376337 -2.5788195 -1.7885073 -1.639379 -1.1523659 -1.3548677 1.7795013 2.0843644 -2.7115836 2.630554 0.8006599 1.1284175 -1.2361107 2.5167491 0.94732493 2.1540403 -2.338693 0.123407796 -1.7025433 -0.37568516 -1.7487428 2.4247072 2.361028 4.6455097 -0.8541727 -2.670194 0.38940254 1.0651274 0.44944477 -1.3676631 0.59782517 1.1176231 3.2416544 -0.902807 -0.8583702 -2.7149458 -0.98378074 1.1573958 -0.06540134 0.60411286 0.5731822 -0.9500143 -4.735214 -0.046892583 0.32086027 -0.15134692 -2.708053 -1.908793 1.6240405 -0.3683714 0.9573488 -1.3041077 0.78878605 0.38104856 -2.3466642 -2.907737 -3.2747467 -1.0684816 3.2110815 -1.3502622 4.1014514 1.3796581 1.4580234 3.3637438 0.15683725 -0.91997385 -4.647463 -0.4060626 3.1900434 -2.3505485 3.506607 4.90409 -0.06585804 -0.25945166 4.770851 1.5752205 -3.3134441 1.8888793 4.0050273 0.56868523 -1.9296527 -1.2776523 3.832055 0.5498311 -0.08190568 0.03549089 1.0532236 2.5801365 7.063969 -4.5818944 -1.6184837 2.7487543 -4.1475616 1.6257675 5.2395964 -2.806687 -5.6641145 0.4806702 -1.7444184 1.6275048 3.9169555 1.6447937 1.284064 -3.191126 -1.3734958 -0.87636715 -1.7052202 -2.9097304 2.9238846 -3.4542882 7.862092 2.4402719 -1.0226343 -1.5425093 -0.69292843 0.25264353 3.714512 -0.53485703 1.2971646 -1.759825 6.2307534 0.33626086 -3.9563396 -3.1695845 4.518535 -1.7670882 -4.071303 -1.714631 4.3990207 2.370013 -3.3320048 -0.20346437 1.4384612 0.69655603 5.803633 0.6027742 0.8409195 -2.6232283 -3.3644004 0.56168175 0.70221114 0.82503587 0.35847667 -2.3674276 -2.3485327 -5.060374 0.5627026 0.65758365 1.0919886 0.36362162 1.6350907 -1.2073352 4.7885313 1.8970563 -0.3234767 4.07846 0.93955475 1.7705349 2.5539048 1.7121983 -2.794587 2.0639806 1.258538 -1.9892079 -0.036173712 -4.316557 -4.435899 0.7529695 -5.987311 0.4872284 0.8347386 -1.3810837 -1.5023758 -0.0021356195 0.9402856 6.2638273 -1.122875 -1.7783585 -0.88583255 1.2667621 0.6605432 -0.30835485 1.1747081 -0.6681398 0.73335934 -1.8806655 -0.5633632 0.97292364 -0.703452 -3.3000233 0.7959247 -1.0752178 -2.3055356 1.5867946 2.1226585 3.5203395 0.36619413 1.2249205 -2.6044674 1.0690573 3.0160549 -3.7025158 0.632409 -2.5995588 -0.4546868 -2.518706 -2.080229 1.859435 -1.3165227 -0.7665663 1.5149658 1.3136755 1.471598 1.440944 -0.6997208 0.63952065 1.0330206 3.4097006 6.0182056 -2.5139523 1.5209671 1.8670735 -0.6531744 -0.45616445 -3.6239014 -4.4617186 -1.0703499 3.7634182 3.2275422 -2.710509 2.7616768 0.6196755 2.488732 -1.18621 3.996073 -0.9366743 3.4656923 -2.2801864 -0.25684848 -3.2446916 1.2471014 0.64839417 0.65962005 2.0588167	4-aminophenylalanine is a phenylalanine derivative that is phenylalanine carrying an amino group at position 4 on the benzene ring. It is a non-proteinogenic alpha-amino acid, a phenylalanine derivative and a substituted aniline.
2995	0.5405441 6.593214 -2.2820253 -2.2177699 1.8216555 -4.658152 -8.4367485 2.6563687 -5.532219 2.8592043 5.163575 -4.6381016 1.0983641 6.2506547 3.0302641 -1.3580748 2.9754684 2.0068216 -5.646324 4.405767 -5.105619 -0.20490241 -2.9725475 -6.4747033 0.29715014 1.4109327 -0.3077238 7.8678293 -2.4741764 -5.279255 -0.92707574 -2.1833065 1.3984656 2.9441879 -0.0860737 3.79196 2.6992488 4.3714304 -2.3283048 0.64161175 -3.8182278 0.16147494 4.914323 -2.4348605 -2.05028 -2.6436198 6.2947316 -3.721086 -0.5414787 1.0352929 4.6041408 0.15550943 2.9063048 0.63949263 -3.1327105 -1.6822801 -1.0926061 -2.9014156 -3.6689446 -0.9908223 -0.3773572 0.6743014 -0.45641828 2.1518903 1.0026222 1.7769256 -2.2720008 -0.532628 -2.2025275 1.6107233 0.6130227 2.6004052 -0.003232047 0.30435696 0.2143208 -2.4010615 -1.8664217 5.541288 6.3574333 6.6917405 1.5844418 -2.3151805 0.3332484 3.4948518 -1.6408485 -3.1078014 2.3110793 -3.3194604 10.071841 -2.939195 0.14717764 -3.887016 -0.8953468 1.2248071 0.4834481 3.2540905 -2.9997354 -0.3849041 -5.077401 2.3485765 -2.3990664 -3.5473742 -4.441038 -0.5827528 1.4846603 1.8641603 -0.19461173 -4.2400565 0.55906314 4.073048 -2.204589 -3.7905571 -3.8893938 -2.5238721 6.53507 -4.1156073 2.259551 2.4738996 -0.120172486 6.3945475 1.3585798 0.47875562 -4.1671004 0.4900878 7.328968 -8.071241 4.8348665 5.174518 1.9493275 4.8335423 6.416563 -0.8966738 -7.3300767 2.4524655 5.313957 2.4777753 -1.3358757 -2.396957 2.0819526 4.325299 -3.7202442 0.7165801 2.1159055 3.6795604 7.1740785 -5.800852 -3.2676868 3.3593173 -5.2757163 2.6851363 6.789669 -6.018602 -7.9409194 1.8080916 -2.3611317 -1.5956916 2.688748 0.33310175 2.2056882 -5.325552 -1.6595042 -1.0914621 -7.2607193 -4.347225 3.4302144 -2.2041807 6.8797817 4.059422 -2.0434914 -2.1742551 -1.6296464 -1.6024957 4.6609974 0.008187884 2.3682752 -3.1899161 2.2564495 1.8016386 -8.075974 -1.2614505 7.5744166 0.96757364 -3.4492023 -0.9448441 4.1591535 0.867424 -4.468379 3.435585 -3.3122914 1.7583622 6.517308 -0.9727177 -0.72691154 -1.9774389 -4.792178 -1.5118985 2.4428215 0.631045 0.32972598 0.57274014 3.5394397 -8.548404 2.38833 1.9241418 1.5489161 0.8329338 0.95042074 -1.9862124 3.6378944 2.612119 -1.1456093 5.665251 2.077483 0.70403403 4.0728617 0.7984692 -2.7308247 0.97522455 -2.2994413 -2.5441515 4.5460296 -7.013636 -5.382684 -3.5910127 -7.2854924 -0.58880204 4.638024 -2.0600893 1.0008029 -1.4256715 1.7422385 6.0946236 2.1067262 -1.4804771 -1.157967 0.25146034 -1.4068683 1.5690558 0.55132806 -0.8812021 -0.3794416 -6.7068734 -3.9716656 0.3283371 -1.6418442 -1.649501 4.6679907 0.36354178 -4.265733 3.1457095 2.9529762 7.2628083 6.078604 -1.3339059 -4.4352975 -1.5373951 4.220935 -4.186513 -1.0721265 -5.9859047 -0.46676126 -1.7407088 -5.363882 1.2281457 -6.6979384 -2.0590646 -1.5800456 -0.084592655 2.7445433 3.5569267 1.0005653 -2.6767166 0.39300036 7.9338694 8.873881 -3.9134653 1.6914854 2.7558608 -1.8391128 -2.4581797 -8.025356 -6.820716 -5.307743 4.286022 4.8085794 -2.948986 3.0456288 -0.17224582 4.552798 0.7557569 2.1750793 1.762045 7.2004194 -2.4888592 2.2262619 -5.3308496 1.3666804 0.5209402 1.5872583 4.399599	Desipramine is a dibenzoazepine consisting of 10,11-dihydro-5H-dibenzo[b,f]azepine substituted on nitrogen with a 3-(methylamino)propyl group. It has a role as an adrenergic uptake inhibitor, a serotonin uptake inhibitor, a cholinergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an antidepressant and a drug allergen. It is a dibenzoazepine and a secondary amino compound.
44237188	-3.268886 1.2539988 -0.29424214 -10.498891 -0.0041496083 -12.6184025 -1.4816235 5.588628 -2.050467 -1.1379677 8.631146 -11.535912 -2.1432786 10.717044 6.9656653 -4.827167 1.2839435 -1.4121422 -17.002647 12.381136 -10.537856 -10.97869 -6.9100122 -8.565813 1.8523932 1.410169 -0.8140192 5.5681143 -3.6871164 -1.9712119 2.1903195 -2.3275476 4.66386 3.0920377 -0.30040678 6.396387 -0.30971214 4.597634 1.1917073 1.4513171 -5.4893084 -2.3609364 -3.7214937 -4.885675 3.8274894 0.61035204 9.426527 -6.036106 -3.4161901 10.577569 9.127377 3.9638295 4.1159554 10.371436 0.48769617 4.9200783 -2.6987925 0.63007987 -5.0178742 -3.2564218 -0.8098188 -4.2394233 -1.0182862 2.0798507 -5.207912 5.4874506 3.9722362 -1.037497 -2.099666 8.255093 5.7433834 -2.331543 -6.4135585 -2.6338189 -9.584569 -5.453607 -5.3410788 7.5776763 10.679136 10.234879 -3.9650574 -2.6077473 -1.9777539 -1.3187366 5.6622176 -2.5620844 -0.056315124 3.2692668 10.73546 1.8479462 -4.060331 -3.9135773 -4.7880425 2.7404037 1.2201025 4.5905957 6.9782743 0.4363572 -6.579088 5.485139 5.81693 -4.6081476 -10.001285 -3.515513 -0.728757 -1.5125269 -0.26750183 -2.180945 2.1812713 0.6095618 -5.4593773 -2.4695432 -4.139272 2.2649207 4.4300656 -3.2426 4.956086 3.2903707 2.5936565 9.152602 6.5621977 -2.8502069 -8.937551 -2.2945783 7.7522545 -6.2744203 8.216244 5.0366883 -5.2277603 -2.026288 9.798829 0.6243739 -11.843647 7.782663 13.272637 7.147733 -0.08989249 -7.438609 9.796342 4.1965933 -6.5869784 -0.6700334 -3.1470456 2.775146 16.297415 -14.309002 -1.8534571 4.852606 -4.7333546 1.7540915 7.993653 -4.525469 -11.45795 0.24266449 -2.9989312 3.1892462 13.163417 1.5105094 -2.187714 -3.3641958 -2.6460252 1.083663 -6.049257 -3.2823253 8.937596 -9.022999 14.611346 4.818057 -1.4943992 -2.9854321 2.8557503 3.1484208 10.347903 -5.92436 0.5949735 -2.1982982 12.459915 2.724126 -9.372798 -2.1762998 5.807304 1.860905 -7.3704853 -1.5542938 6.1253867 -0.12968333 -5.3420076 8.97832 1.9711845 1.5461017 7.4237986 1.7122769 2.500839 -0.63601464 -8.10926 -5.499332 0.35044384 -0.8236708 -0.8846572 -3.9279952 -4.071094 -14.351063 5.648486 2.5303175 -3.176805 -1.8665553 -2.6803331 1.236523 2.8119204 5.1826363 -3.6230369 7.9228544 1.3279454 8.432084 6.895094 0.31095028 -6.8451242 5.1309357 -0.027581051 -0.35934353 2.3734195 -2.780095 -10.956034 4.5510187 -9.703583 -4.3919673 8.128807 -0.66363364 3.052339 -2.2441006 2.8988059 14.534036 -0.24604213 -4.4914446 0.21178663 -0.7752696 0.44543344 1.044986 -3.6345148 1.4669182 2.2589207 -4.80817 -3.890657 -1.7960081 6.4000316 -1.073819 5.7525563 -2.2311442 -7.086061 1.6535425 -1.0592353 10.959383 7.33693 1.4150246 -11.945785 -2.8637207 4.927846 -11.556134 10.479156 -3.9853358 -3.2101986 -7.82783 4.9018965 0.9883891 -3.8137462 -0.5298409 5.0803485 4.496959 4.4724565 3.1438766 5.946376 -2.8656807 1.134692 12.479371 15.788487 -4.34119 2.3450756 1.8750803 1.5669107 -1.5153067 -11.196512 -7.3363533 -11.773123 7.8530407 12.906725 -6.443484 7.6733837 2.4601846 8.647183 -0.16154939 9.44852 -5.001444 9.394062 -6.4071016 0.6365247 -6.9752636 -0.09770963 1.7609782 8.379932 5.7524924	Thyroxine sulfate is an iodothyronine having iodo substituents in the 3-, 3'-, 5- and 5'-positions and a sulfate group attached to the phenol function. It derives from a thyroxine. It is a conjugate acid of a thyroxine sulfate(1-).
139600855	2.7848065 13.479863 6.3952675 -17.879675 7.465656 -21.091503 -8.727116 13.165747 -8.959585 8.125939 13.9549885 -23.470144 -1.4492621 0.2898226 -0.18235539 -9.999021 -2.8914664 8.407827 -32.565712 4.938116 -17.979807 -15.575914 -3.8517594 -34.64706 -9.374029 18.965899 2.0486984 22.008055 -13.772252 -15.433393 4.361192 -11.715286 0.24448247 17.044872 20.223581 14.908689 -13.399623 36.012302 -6.1967425 15.608317 -11.4660635 -18.457397 -1.4000018 -6.0598598 -21.800642 -4.164008 -3.3194506 8.2779045 -1.5791556 25.31443 20.482325 7.41991 17.349262 12.256393 16.166704 -15.108845 2.6041732 -0.66007435 -1.7033845 -7.575526 -4.910692 -27.310278 3.4080465 30.28655 12.3425 0.519992 -0.62911767 -3.24129 4.5334744 -4.9256315 -1.250845 -1.6492511 -12.803202 16.986856 -6.397802 -1.8516995 -10.450749 19.281797 2.9068005 7.4503083 -19.139526 -9.563854 0.92185384 14.628881 7.2817373 -3.5890343 12.627452 7.669635 33.803146 -14.319975 4.3273296 10.625883 11.723532 -1.9704845 4.0921984 -3.489654 6.0021477 0.69895977 8.467531 17.083986 15.161671 10.073807 -17.69282 -3.850066 -12.0633 13.092235 3.617333 2.7859197 8.62076 22.911549 -14.413337 11.896511 -18.230572 -5.16602 13.188636 -8.510574 -3.474662 10.815744 17.686815 25.146978 28.943262 11.548595 -24.672487 -2.7333996 13.980373 -41.860046 22.866434 28.704144 -2.408468 15.985436 26.856897 -12.000956 -15.005746 16.719326 25.302172 -2.4663684 9.905684 3.7066097 35.5039 3.121578 -20.228008 2.9169788 2.9839447 13.518832 37.387627 -38.355213 -14.111147 30.092339 -24.806187 5.9518843 16.216824 -0.72380495 -20.991333 9.2772665 -13.926982 12.480912 21.73839 26.939459 40.230164 -5.7944164 -29.063059 3.9328291 -17.360043 -18.176613 23.541235 2.25807 28.957129 23.395948 -14.2681875 15.889721 12.873413 24.349848 2.0009608 -2.1151943 -6.1271796 -3.8370028 37.784157 17.37883 -33.413334 -32.85317 1.1487044 4.282524 -17.218792 3.2484334 18.94466 8.869825 -4.6059055 -1.3144058 13.408073 20.14436 10.901882 27.505482 -6.8049965 -0.50487256 -2.3874042 5.2987003 1.4458737 16.153456 12.922588 3.0527 -14.693469 -5.740234 10.631647 13.936864 7.2741857 -18.470407 -1.7065132 1.4737558 1.5944842 5.452841 -8.304935 -2.795418 8.978508 -21.09861 -1.5645458 4.7689013 -19.317429 -0.7074845 20.823093 -13.17223 -6.7199883 7.2986565 -13.368079 12.398488 -43.49018 0.7048634 -11.935438 0.88008994 -13.406731 18.1262 -0.49447957 8.905224 -11.663935 -10.737275 0.36759436 0.3348301 27.806625 2.5339787 -14.8827 1.2264184 -2.0308056 -10.265126 7.9740586 -7.7182665 13.603088 7.9251566 7.371436 -10.6801405 -10.7233515 16.832829 13.363649 1.6122657 -1.3549619 8.062065 3.4282265 -4.001242 13.624932 -25.026913 -18.153852 -9.598043 0.37059903 -16.406023 -2.7260702 -8.741589 11.590875 -3.7017746 2.8829205 -11.667307 20.829443 -7.028101 -10.556985 -9.2824545 1.6228213 6.909654 14.604116 28.284668 -8.937187 -11.012465 19.727514 -5.5399475 -12.856735 -8.651162 -8.766965 -1.7026396 27.590881 3.9619465 2.8106942 -2.0461404 21.712193 13.10549 20.17513 4.2409334 24.95838 -3.4560547 10.877442 -23.948969 10.156206 -2.5141284 13.570172 15.940255	1-O-{4-O-[3-(4-methoxyphenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-[3-(4-methoxyphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
13588	2.1292071 2.5296402 -2.231143 0.40406314 -0.8729798 -1.1693625 -2.890338 6.458163e-05 -0.69794446 2.8693764 1.6691031 -1.0860246 0.4764539 4.0369124 1.6791389 0.09088072 2.118093 0.45990822 -1.3399401 1.9018344 -2.1331506 -2.0233183 -2.1830516 -0.14716622 -0.37871915 0.23166949 -0.57518667 2.6702964 0.30865696 -1.5849497 -0.30893603 -0.45010036 0.49957058 1.7282066 1.7947812 -0.23946637 0.3957824 0.74403185 -0.79980874 -0.17732471 -0.96312803 0.9991713 3.5033288 -1.0248833 0.37506345 -1.0714539 1.1873428 -1.5576104 -1.6526549 0.37579107 2.6622205 -0.8671129 1.4302845 0.045612648 -0.20470448 1.3972197 0.09547677 -0.21197376 -0.7823835 0.029874623 2.0800242 -0.5333559 -1.611186 0.61245996 -0.28211236 -0.009368941 -0.07310653 1.7697128 -0.5662131 -0.32613048 -0.29179794 1.0523791 -0.66069853 -0.81193244 1.3851225 -1.2609396 0.2517794 1.8714775 1.7240555 1.1169367 0.0010474622 -1.4350569 0.42327923 1.7721685 0.5672898 -1.9684188 0.64729214 -1.6455083 3.771324 -1.9907074 0.9387874 -0.5900798 -0.78982127 0.5477017 -1.2052964 1.5921952 -0.830269 -0.39211324 -2.2367764 -0.6540499 -0.93620276 -2.5501912 -2.1534173 -0.5265576 2.3464336 -0.41667727 -0.5399984 -2.2977688 -1.1625952 1.3502982 -1.9962603 -0.66438204 0.0020552278 0.49164233 2.1632538 -0.5898583 0.58038664 -0.5769044 1.6430745 1.1087517 0.74435765 -0.4763059 -1.4571813 -0.60820496 2.651883 -2.086575 2.2883627 1.0755442 -0.32728288 2.6085205 1.8844383 1.3892909 -2.5324054 -0.028054938 2.5857725 1.5020251 1.2863171 0.89757097 0.24941528 2.3084736 0.10397337 -0.09297572 0.16262367 1.6019182 0.08210539 0.017536134 -1.0966504 0.17896178 -0.48855975 -0.11267019 -0.0008724928 -1.6700095 -2.199477 0.2121573 -0.73155856 -0.925379 1.285902 0.29392332 0.10237582 -0.950264 -0.012189344 0.28990585 -2.455729 -0.8980251 -0.09499803 -1.158146 0.6893605 0.21882217 -1.8069348 -1.1663382 -0.6777006 0.7322846 0.9427408 0.29599538 0.6451241 -0.9014626 -0.8546034 0.7507035 -0.21385089 1.7474352 0.76325476 1.4185066 -1.723657 -0.96609193 1.4619447 -0.96923715 -2.1125555 1.718198 -0.8300367 0.50599927 2.1924973 0.74452406 1.3512704 -0.6901732 -1.2731221 0.30842173 2.1170707 0.14764309 -0.31055242 0.46261108 0.8539741 -2.5158942 1.00792 1.1038862 0.7532154 1.6490895 0.7598637 -1.0774841 0.62900853 1.4304236 -0.09190248 1.3379633 0.6595378 0.13055366 1.1999464 0.03660193 -0.83048433 -0.76096255 -0.7825188 -1.3517125 1.7936906 -2.1494982 -0.6226408 -0.91361034 -0.30173194 -1.6647815 0.5966498 -0.6325475 0.2206008 -0.8488016 0.37161946 0.8977809 1.8426551 -1.5595311 0.36250862 1.0049332 0.38072908 -0.16597037 0.62579006 -2.3707361 -1.2187618 -1.7062333 -1.8218133 0.45496333 -2.3778012 -0.824769 1.0288893 0.7915057 -0.7550375 -1.3483386 0.83482736 1.3008157 0.7003249 0.75063145 -0.056452125 1.2601227 2.1609178 -0.68654454 0.56841624 -0.91314787 -2.2642653 0.46976712 -2.6779816 0.49563375 -2.9134836 -1.8366953 0.1427898 -1.177247 0.28645894 0.9099854 0.5890156 0.5083334 -1.2115222 1.9472331 0.909003 -1.7837359 0.74379486 0.37914246 -0.6069336 -1.6077545 -2.2178035 -1.2311424 -0.7446783 1.4438169 1.1647623 -1.6413907 -1.3086553 0.29666713 0.25480166 0.78563035 -1.2264148 0.19480553 2.0815492 0.52566993 -0.5522219 -1.5004771 1.7869775 -1.2081667 -1.3618419 1.6437116	2-cyclopenten-1-one is an enone that is cyclopentanone having a C=C double bond at position 2. It has a role as a Hsp70 inducer. It is an enone and an alicyclic ketone.
442879	-4.3317046 1.023671 -3.3714886 -0.47996092 2.3064227 -7.6224957 -7.8827243 1.9450792 -1.2036259 2.1379611 6.4538374 -10.192826 -1.0931382 11.377986 4.5982976 0.531797 4.0493336 3.0057054 -11.079848 4.9349046 -2.6907012 -7.664133 -7.755288 -6.0055833 -1.2285967 1.1355585 -4.519354 12.490904 0.5486057 -2.4298325 5.8250804 -6.9305468 5.5467525 2.3678815 1.9487715 3.3757308 -0.4007076 3.8267689 -2.8383424 -4.2539215 -6.7496457 2.0754025 3.2253623 -2.743269 1.6448143 -8.788018 9.382326 -5.3212914 0.2002457 6.477824 6.677904 -3.7991328 7.1011543 5.2732677 -0.50213355 1.0457561 -7.4060016 -1.2504157 -4.0021496 0.04501301 -0.6435754 -4.2859917 -5.5713477 7.1882215 1.6535602 -2.4854972 4.581522 1.303425 2.269698 -0.3828002 -0.918586 -2.5785987 1.2383931 0.53666925 1.2246524 -2.282417 -8.088908 14.965871 8.023765 2.5260978 1.060593 -3.7368255 4.602825 1.6310954 -0.124499924 -2.274838 4.2923036 -6.8063154 14.155037 -6.304902 -1.3552568 -3.9603148 -1.6248267 -4.018708 -5.433134 1.5297468 -0.49293727 1.7882876 -3.7747998 -2.3768663 0.3448068 -7.941705 -10.36572 -6.491574 9.897286 5.3610687 0.84893256 -5.628319 3.8268754 5.4803686 -3.6435282 -2.263712 -4.763246 -0.99353325 11.585604 -5.3090606 -0.6552332 0.5363228 6.5702534 6.444985 2.9996092 1.6308835 -5.2410126 0.0660038 10.70456 -13.7731 7.884843 10.747155 -2.2962892 3.3886993 2.3974013 1.7273474 -8.461764 2.4900017 11.36664 7.7853985 3.474742 -3.269921 4.5626273 6.7516375 -0.64522266 -0.5279913 1.476654 6.059622 6.3304887 -5.3411527 0.59503543 0.5615745 -10.531508 -1.5694312 4.83302 -2.6065536 -12.799819 0.24308532 -1.4783453 0.5828653 8.509576 -2.2899551 2.5734134 -7.463283 -6.2428756 0.2288701 -3.1629996 -5.1178184 6.9262595 -3.0170565 11.726658 4.582472 -2.8321078 -6.825946 0.4157118 3.8722672 7.9825726 -2.200264 -1.696155 -2.756768 3.6904216 4.1927276 -6.3887916 5.05421 0.91742516 0.882413 -10.4333105 -3.5312898 5.7039275 0.065116845 -1.7891335 2.2899802 1.9347622 1.5740285 6.882227 -4.7561703 0.29754263 1.7788188 -4.639791 -0.5238667 5.6187844 0.95826954 0.8069638 0.34705505 0.51493025 -6.3973074 1.9693631 5.465041 3.189433 -0.3998046 -0.46290937 -2.8703456 0.96626866 2.4708025 1.5122032 1.6900749 4.3270826 -5.7434254 5.2200103 4.6505203 -0.14441317 -0.27367055 -6.4377418 -2.3808117 7.485296 -10.333238 -10.208699 -3.1966815 -5.715951 -3.6604555 5.5735035 -3.1055694 -0.16414662 -5.1584578 3.4132738 4.1358385 5.827504 -0.13430849 -1.086798 1.6935339 -2.337688 4.034004 -3.729879 -1.7177258 -0.35345954 -10.653753 -9.42162 2.7830675 2.671939 -4.9438343 5.084488 1.7248278 -8.246636 -0.84332055 6.767148 8.875614 4.2599154 3.190777 -6.919155 0.30897138 6.066683 -7.0853043 -3.348261 -8.771743 -2.4271336 -7.59426 -4.3553977 3.6783965 -10.7362385 -1.300026 -4.6565247 1.402692 2.5273871 6.410983 0.33033448 -6.1554594 0.47115535 7.612934 13.68954 -6.042694 2.0404465 5.3467727 -3.5068574 -0.7741209 -14.779972 -6.22722 -7.562735 10.80101 6.8861346 -6.271047 0.39629003 -2.7452545 9.951114 -0.08751257 0.8806802 -0.8692885 10.420344 -2.2282736 4.097994 -8.805176 1.7529423 -5.043741 -0.025957465 8.217394	Hinokinin is a lignan that is dihydrofuran-2(3H)-one (gamma-butyrolactone) substituted by a 3,4-methylenedioxybenzyl group at positions 3 and 4 (the 3R,4R-diastereoisomer). It has a role as a trypanocidal drug. It is a lignan, a gamma-lactone and a member of benzodioxoles.
129320415	0.53730243 2.6237595 3.3153746 -4.953491 -0.5741893 -4.9495134 -1.1144216 1.723963 -1.9288502 2.2069166 5.2457275 -4.1875772 -1.4448953 -2.1672273 -2.2961376 -1.9225473 -3.946035 0.6878356 -3.657893 1.0417585 -6.320487 -3.6197715 -4.4736524 -5.0432353 -0.9181056 3.2276556 1.6766204 2.3563733 -1.0085695 -2.9659252 -0.13340661 -4.784496 -1.5641191 2.831468 4.033131 1.8276072 -1.2880785 4.498382 0.29281676 2.9773543 -2.54097 -5.4453907 -1.3664137 -1.0140151 -3.0774593 1.8992612 0.6158682 1.7337898 -2.5068722 4.7121725 5.605387 -0.14100118 2.787037 1.2033751 2.3010602 -1.8519807 2.4069214 -0.29548275 -2.166424 -0.789831 -0.13651615 -2.5726054 2.575205 3.5229397 -1.3169538 1.891757 2.2352407 -1.9026688 1.8311186 0.151708 0.0035118535 2.473639 -1.8650634 -0.22045311 -3.5260231 0.58979726 -2.8968048 1.6235149 -0.536228 3.4424374 -3.4977815 -2.5572388 -0.29230294 1.5080923 1.8360538 -2.6299102 3.2323344 4.8180943 3.4337385 2.4090161 -0.3252175 0.81533474 -0.64520836 -0.3775909 -3.0384822 1.6985731 0.22287889 -0.14724961 -0.64142007 0.6215839 2.5156884 1.7901266 -2.6323743 -2.9807148 -1.999457 -1.162492 0.18817943 -0.57432777 -0.21795365 2.7822936 -2.7642658 -2.3039515 -3.2016506 1.0903559 4.109786 -1.1156318 -0.40232927 0.3559819 3.395673 2.6386883 4.91724 0.22554398 -5.2922835 -1.291929 0.44670302 -5.463876 5.376339 6.21438 -0.29269698 0.283152 4.930774 -0.7612202 -2.95466 3.0189216 2.7348115 1.0616516 0.49221307 -0.69084895 7.79904 -0.97001123 -2.4272907 -0.39507785 2.8627508 4.883576 6.3123198 -5.2715583 0.86400026 5.3452725 -2.5638993 1.6389086 1.0761358 3.044844 -4.374527 -1.0105269 0.75565743 1.3058546 4.726254 4.0344114 4.2196083 0.24633412 -4.655636 0.9693116 -1.7007136 -4.05766 2.6159518 -4.199463 4.467421 1.0624616 -4.565362 4.6097746 1.6517994 3.780033 0.66241705 -2.9769344 0.08525949 -1.6999922 7.260732 3.1086423 -3.0382533 -7.4174314 2.7697117 0.9520246 -2.775598 0.6576717 1.838245 0.01506272 -0.8404987 1.133627 2.8549929 3.4688916 3.590364 7.3045044 -1.4897488 -1.0197468 -4.159678 1.3182343 -0.539608 2.3691418 1.7542691 0.60887545 -4.2530885 0.532003 1.4728155 3.1507022 1.2100109 -1.1150972 0.71001345 0.3143345 0.43235302 2.9952185 -1.5817053 -1.3467247 -1.1005458 -1.6246777 -0.39960888 0.8918904 -3.293806 0.31687367 3.5117018 -0.26229405 0.6333424 3.1638255 -1.2051638 2.11297 -6.9480653 -1.1696846 -1.8041822 0.09965877 -3.357267 3.667662 -0.6915132 3.146625 -2.8974886 -1.9674679 3.362287 -1.286203 4.282626 0.16235594 -1.1591829 1.3519363 3.2291453 0.36021265 -0.13790807 -2.4758956 3.0258627 -1.7073325 -2.1960125 1.322788 -3.6220548 3.3666008 3.1385558 1.7069637 1.2285489 1.8911405 0.09074366 -1.0327665 2.526503 -7.269113 1.9974349 0.2480622 1.185234 -2.171776 2.3243818 -1.4387383 3.5362031 1.0586841 2.3838105 0.37566158 5.43064 -1.7345886 -1.8892379 0.94838953 1.6003708 1.1669294 6.5476136 2.4773564 0.9268048 -2.2735054 -1.1619517 -1.330909 -0.9140037 -1.0207367 -3.5468445 -1.4589956 6.1527333 -0.28981376 -0.90540814 0.5771431 3.488052 0.7400131 5.678956 1.5319973 3.8234296 -3.3660169 1.2821795 -5.0612326 -1.4152321 0.06902161 3.8944235 2.232204	Dihydrorhizobitoxine is if you can find information about the stereoconfiguration of the second amino group, you are very welcome to add it.
40467895	1.4291022 5.657191 6.883655 -15.707924 -1.1425105 -16.775526 -0.3051353 8.404175 -6.622652 4.9833627 9.787481 -9.101656 2.1311371 -10.681555 -4.686017 -11.72442 -5.7898507 0.3003326 -8.294263 6.31587 -17.000185 -13.368043 -12.01879 -16.703264 -2.8356748 10.688579 12.201288 6.200617 -6.5938873 -14.078016 -5.624607 -13.859661 0.30597517 12.718586 5.973684 7.552257 -1.7051243 12.219454 3.0421154 20.333588 -6.4660125 -9.478477 0.8183278 3.0877411 -15.176042 3.0636733 1.1610498 2.8054366 -9.022964 9.537661 15.743571 3.2012382 6.9759965 10.748293 11.256304 -2.496974 10.237345 0.011711702 -2.7758574 -1.5993563 0.1581186 -5.9787436 7.2913184 6.0247717 -7.9658337 6.32704 6.9619827 0.57623315 2.4991066 -0.05054742 4.609655 9.454222 -11.243929 -1.1697694 -11.152113 -0.7916135 -9.46523 -4.975892 -2.3968697 8.483539 -13.542674 -11.522692 -5.1109304 6.679342 8.447467 -6.7964773 -1.4840947 12.59077 1.2759254 4.655019 -1.7524496 6.3347435 -2.141529 8.838035 -6.1486435 1.1734557 3.3256197 -3.7640493 -6.4512005 2.024534 5.1706066 5.532267 -8.003792 -7.105841 -4.434683 -4.735076 -3.8734388 -4.02718 -0.97061735 10.810838 -10.180728 -6.905368 -10.048873 4.528637 3.5769973 -2.7375543 3.3660226 2.434298 5.5766673 8.539949 10.9055395 -3.866808 -8.013926 -4.5890837 4.4253945 -12.346722 16.710016 15.583158 -1.1009592 4.2256804 16.269167 -0.23555101 -8.310785 10.061305 8.341823 -1.903651 -1.4582747 -3.0287194 22.366505 -0.5669198 -0.62426996 -3.8620846 6.937533 16.715658 16.149227 -14.591263 1.4984651 10.222673 -7.0447392 1.7928728 3.0465698 2.5268226 -8.903344 -0.463996 0.037149623 -0.99364185 12.0485735 6.715827 10.507972 -3.7651947 -20.090527 4.430313 -4.701516 -12.63758 4.9383855 -17.224018 13.670512 6.9135394 -12.736245 5.4707384 -4.1260047 6.72249 2.1439939 0.12817308 2.0796757 -6.0547214 18.719408 12.464467 -10.603306 -20.618393 14.647017 0.1425111 -7.956053 7.244362 7.206785 3.8197846 -8.172034 2.1767738 6.683582 11.738656 13.632397 16.568672 0.47658622 -6.4529924 -13.052683 2.6665325 3.2075093 6.9083014 4.658864 -4.547455 -13.787375 -5.1578703 4.959951 11.454085 -4.061098 -4.8757977 8.065637 5.8123565 7.3101873 7.8038654 -1.6498222 -0.17240278 0.24533355 -3.4642315 6.814009 3.7055907 -15.993467 -4.7464356 5.548674 3.5396175 2.3474197 10.761541 -7.9235697 6.372449 -17.394855 -0.17444795 -1.4120605 3.5026503 -13.094651 7.773952 -2.3739793 5.4100666 -14.218471 -8.182607 8.485862 2.3767757 11.568699 -2.3670657 -0.25598806 4.105326 11.91869 1.5500131 -3.2320457 -6.0381656 5.424202 -8.165941 -0.37009647 1.0068095 -10.650898 6.3197865 16.140686 6.138631 -0.6426046 6.756569 -6.184284 -0.47139353 15.561239 -10.390806 4.604987 -4.773222 6.5432034 -12.065635 0.3290838 -1.9035654 4.0033116 3.9216404 7.6978064 6.28119 17.577175 -6.5340805 -5.5100904 3.2502222 12.981873 13.57552 14.257481 -2.594892 1.7299215 0.07413404 -7.4402695 -4.574806 -8.389893 0.9238492 -4.5071774 -0.4786355 13.790027 1.8555939 0.47382322 1.779248 9.32999 -3.278822 25.72964 1.6037636 8.874813 -5.8623557 -1.7524692 -11.928115 1.2638856 1.1729882 14.16349 3.755921	Glutathione disulfide(2-) is a doubly-charged peptide anion arising from deprotonation of the four carboxy groups and protonation of the two amino groups of glutathione disulfide; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glutathione disulfide.
11005824	5.5103664 9.682076 2.956909 -6.8519306 4.296901 -7.7741847 -4.3144917 5.774803 -6.224386 6.7918735 12.650902 -8.503894 3.2436655 2.8869457 0.69719106 -6.0663166 0.468374 6.404516 -17.071053 2.3390834 -5.241566 -6.9588895 -1.5772986 -11.59009 -8.62039 7.999417 0.021324929 14.078034 -7.3883147 -10.105124 -0.26888865 -7.1235843 -4.2019663 6.5424123 13.3212385 9.206825 -2.6769252 17.84033 -1.936169 6.4321394 -2.6899257 -8.340693 -4.07989 -4.959538 -13.3640375 3.4327111 2.062335 1.5521687 -1.3083346 3.8752644 12.120509 2.8495214 10.166482 4.2967205 8.257654 -9.407184 0.6687831 -0.51719624 -2.5106876 -7.176735 0.54156935 -13.3988495 3.4504411 15.132495 4.7489476 2.3265336 2.5942917 -3.5994215 7.3567348 -6.40638 1.3879348 0.58271253 -7.9755473 6.4679465 -1.2355232 4.34544 -7.9194827 8.796126 4.110999 5.5459447 -6.5881376 -0.7106123 0.9956016 8.552795 1.0728244 -1.3441043 5.89432 5.0801706 16.557388 -7.232031 -0.3892203 5.1754036 9.668093 -3.474435 -3.6316352 1.4380368 5.5515223 -0.3494798 7.0659814 7.4235435 7.5080314 4.876387 -5.3464513 -1.6155357 -12.940402 4.3023067 0.679718 -2.9084966 6.5425706 13.32529 -8.632565 1.395391 -14.524375 -3.1493425 4.923934 6.071743 -5.9163756 5.6813226 7.630253 9.922671 17.201519 1.5101521 -6.7455807 0.7964324 7.4027915 -26.228558 14.285451 18.205275 -1.4805751 13.471963 13.247749 -8.905988 -7.1570396 5.55293 10.899648 -1.120622 5.8347344 2.3583925 18.40402 3.6522813 -7.145869 1.3843344 0.5828911 5.7417884 16.417774 -19.671911 -2.2207744 15.987925 -12.225603 0.8259195 4.283808 0.03695242 -15.118671 2.4428046 -5.4268355 6.1438837 4.955148 14.884099 20.692352 -3.2966928 -13.05011 7.354816 -7.840348 -8.876388 12.783216 -1.2772988 7.079351 13.039587 -7.1942253 9.649111 8.440606 14.342209 0.7131721 2.6505568 -2.2627609 0.026171342 21.490173 6.086925 -10.082317 -12.757822 0.97273654 3.6014397 -7.553862 -3.8827899 9.456109 4.592658 -5.1371536 1.8191824 4.53789 8.581339 5.7290297 18.222622 -1.0552135 -2.5383615 1.067515 2.3329475 3.7577055 7.3353004 3.9953282 2.850083 -7.696921 -1.1818889 4.0995317 3.080694 6.0977883 -4.571464 0.38880455 -2.4495375 3.6009452 2.4916353 -5.4999933 -0.54749274 4.472743 -10.054782 -1.654566 -0.2685026 -3.2632856 -0.8575827 13.65331 -4.3888326 -4.5646753 9.033053 -6.9391093 4.5623617 -21.183455 -0.1531947 -8.569355 -0.31077188 -3.9086936 6.4416914 5.6270285 5.642239 -4.091497 -8.330393 4.4484224 0.08845056 15.028745 -2.6920586 -9.279429 -3.7777815 -1.0623602 -0.78168184 4.7381763 -5.760397 5.8256216 4.094595 -0.74283415 -0.35165137 -2.5776994 11.04003 6.6059713 3.6435604 1.4896926 1.526031 2.4905152 -3.6781502 8.319473 -8.570719 -8.343206 -6.0970316 5.907694 -6.935296 -2.0402145 -7.687878 10.387924 0.5184436 3.5835714 -6.771076 9.682107 -4.8611665 -5.9981394 -1.6418086 3.8579361 1.3393701 5.0550632 16.168175 -2.8102546 -6.2913837 8.791592 -4.9181933 -3.611865 -0.36384675 -6.6432366 -0.10076398 11.080927 4.8669577 4.243194 -4.577751 7.3039002 5.5927715 10.595384 4.0953956 8.84265 -4.1337256 8.012282 -7.7536874 -0.61574197 4.7764187 4.6055946 6.651989	1-linoleoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 18:2 in which the acyl group at position 1 is (9Z,12Z)-octadecadienoyl. It has a role as a mouse metabolite. It is a lysophosphatidylcholine(18:2/0:0) and a linoleoyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.
10125075	-1.0248145 2.919225 -1.5701363 -1.8719096 0.20911068 -2.8713372 -3.3138816 2.2981198 -1.3202138 1.7743837 2.0994844 -3.939566 0.7036831 2.9999554 1.918463 -1.0240278 1.0125045 0.3631915 -4.3289537 2.559333 -2.7127433 -1.8793018 -0.933981 -3.4945695 -0.33064324 0.14399554 -0.8323247 2.589144 -1.7022241 -3.41957 0.33882487 -0.73633724 1.1926929 2.7360425 0.64936304 2.9390652 1.5384157 2.0693922 0.9156851 0.7789932 -1.6543427 1.3382964 -0.09856639 -2.1282976 -1.5305793 -0.9938605 3.0479136 -1.5124962 -0.35062128 2.362361 3.2729006 -0.35051966 1.9825712 2.742833 0.615848 -1.110765 -1.2244081 -2.632885 -1.8308234 -0.73309284 -0.21125223 -2.320757 0.5174704 1.9922447 -1.2702707 0.7195143 0.01033105 -0.058900625 -0.5871921 1.845523 0.6055871 0.31240308 -2.1685476 -0.83814085 -1.6667246 -0.04317949 -2.877008 1.9071766 2.650929 3.0782099 1.0048661 -1.4110224 1.3789569 0.9614244 -0.59516656 0.06971441 0.6156699 -0.4088371 2.9999905 -1.1154655 -1.7240002 -1.4852431 0.32883495 0.3591446 0.6265437 0.7652147 0.6799912 -0.22268009 -2.091867 -0.52055687 -1.2765566 -2.0792682 -2.9240851 -1.0524448 0.93224883 0.16539775 0.35594413 -1.5733241 -0.4925133 2.0168126 -0.58061254 -1.5410019 -2.7280414 -2.0542486 2.2305272 -1.2716835 2.5687933 2.217341 1.3445119 3.1018975 1.8640406 -1.2126151 -2.611363 -0.3981727 3.6582289 -2.337068 4.4141173 2.332676 0.66445655 1.5029256 3.5385647 1.1443355 -4.720319 1.8238558 4.084275 1.8307605 -0.50411147 -1.7362324 3.770229 3.6887894 -1.4013331 -0.040254384 -0.99891675 1.3779457 3.6633122 -5.0139318 -1.3126242 1.2839956 -4.012774 1.8885518 3.0959685 -1.724372 -5.883584 0.66737205 -0.071063 -1.0070629 3.067837 1.1112648 2.2251241 -3.3606317 -1.3471885 -0.41820845 -2.4365427 -1.3571701 2.6486793 -2.8771305 4.7444224 1.7423708 -1.9848568 -0.5362488 0.511886 -0.91502786 3.29648 -0.029447336 0.5994364 -1.1299183 2.251091 1.3942497 -1.4207531 -0.6204592 3.1409633 -0.54870874 -2.0601275 -0.7396057 2.8788126 -0.38001025 -3.1727388 1.8571111 -0.76154345 0.41176772 4.448903 -0.17872562 -0.7077264 -0.26949266 -2.024879 -1.5618148 0.72017246 -0.20690358 0.101388805 -1.1028081 0.12011971 -3.551638 0.22907801 2.637497 -1.2734398 1.6016695 1.5944854 -1.1400046 3.3353004 2.6157897 -0.5789177 3.5938451 2.476196 0.94538075 3.137803 1.395055 -1.8616687 0.93082595 0.35315734 -1.3511064 0.5132836 -3.481987 -4.4206963 0.09619774 -4.0361233 0.52574235 2.051139 -0.7087314 0.91227984 -2.1042411 0.18206927 4.028794 0.15217605 -2.8859358 0.056956388 1.3760874 0.15274057 -0.015284697 0.65853834 0.15856881 0.22947027 -2.120569 -1.8325112 0.88145304 -0.10232332 -2.4699795 3.154395 0.56692827 -2.3426988 0.020918597 2.7835774 2.10967 1.8093878 -0.78035253 -1.7728338 0.028774232 2.234242 -2.2076604 0.06767285 -3.5153425 -0.46709093 -1.4433273 -3.1124318 1.498703 -2.7033236 0.20660396 -0.25015706 0.115220934 0.97421306 1.3549837 0.3020565 -0.23904277 2.0036964 3.880347 4.7067323 -2.7485132 1.1168604 1.5745921 -0.4182527 -0.3162501 -2.4492204 -1.7962748 -0.30307096 2.61084 2.170762 -1.8960143 1.9468511 -0.9427389 1.0710515 -1.2834201 2.351399 0.7250055 2.4049137 -1.7712852 0.48821595 -2.737209 0.93349314 0.47119543 0.92929256 2.616345	2-ethylisonicotinic acid is a pyridinemonocarboxylic acid that is isonicotinic acid with an ethyl substituent at position 2 on the ring. It has a role as a metabolite. It derives from an isonicotinic acid.
86289591	9.655939 21.840036 7.3228765 -9.203058 5.78988 -24.380697 -6.5139127 15.805387 1.1744509 16.144047 21.787407 -14.966609 0.587673 7.8384485 6.3921723 -11.883284 6.8999205 1.6831347 -33.694187 12.11439 -20.8549 -18.019798 -17.494543 -19.060743 -18.376469 9.422702 4.6690025 20.856401 -9.963927 -17.004345 -1.3567843 -4.732469 0.48666453 16.333088 23.582981 10.7721 3.6251228 21.792503 -0.25979924 7.386028 -12.624038 -4.65303 -4.2153926 -8.398516 -19.453442 2.8290815 8.526646 -0.24285908 -5.1839786 8.021884 25.335243 1.0453105 16.326797 12.548887 18.945423 -7.8878646 2.499276 -2.064062 -9.06621 -13.286926 5.9877634 -15.170486 7.857415 17.389069 -1.1039106 -0.023605816 8.196532 1.067722 6.8172784 -2.5344281 2.1028392 5.931194 -20.519527 7.2746415 -2.320264 3.86134 -19.07649 10.293645 7.584703 6.18731 -9.5367985 -10.253401 -0.18152113 11.471396 3.2652788 -2.624421 11.695436 8.106862 19.212204 -11.683514 -3.0928764 0.8537166 9.452376 1.5765201 -9.001033 0.29196316 14.586063 -1.3543168 6.4910116 5.1100726 11.174036 8.973844 -12.120862 -1.52823 -6.266873 -1.0014626 1.0142931 -2.0668917 9.680676 24.074123 -19.837431 -4.1616154 -16.022015 -4.443609 14.475936 1.6055627 -5.9659333 2.7302918 16.601599 15.750135 24.572859 -3.0779972 -22.38889 -0.3697816 15.324849 -30.188894 30.951038 20.600752 -3.471648 24.360546 16.581188 -3.5794802 -18.453375 18.854158 26.510908 0.40601707 9.647445 -0.55507743 29.609058 16.523615 -1.3680016 -5.973667 5.002321 17.727512 29.279993 -27.327808 -5.5289416 29.485697 -24.074808 2.0623722 13.775516 0.8646443 -25.61958 1.9152044 -6.159141 5.267884 16.791725 22.845224 26.967648 -11.488635 -17.185986 5.2735014 -20.334496 -12.590337 12.895947 -11.321449 26.3527 15.552283 -19.570164 1.3748486 7.053059 15.020794 10.408206 -5.611433 1.4570208 -5.7565885 27.159977 10.521788 -1.4105073 -7.839216 1.8073736 0.9021143 -8.332658 -3.2737873 13.965618 1.1098812 -4.502862 -3.7390273 5.171279 2.257653 14.408317 16.905766 2.4536479 -3.5163848 -6.31947 6.7909307 4.9920654 -1.8424395 -0.64490896 -0.5414618 -9.181814 -10.176536 11.701527 16.772013 3.9983487 1.9714419 3.2327843 -4.9213824 14.097524 11.989007 0.41803992 3.6716034 3.3344426 -0.38796777 0.88884217 8.9294 -3.7003078 4.0135283 15.172488 -1.8266033 -4.0500937 -3.955574 -11.256098 8.274991 -22.549376 -8.274887 -6.8439665 -1.6717614 -1.1561774 -0.20290212 0.5553379 13.449588 -5.6280227 -8.778329 3.0053663 1.6697224 22.048958 -6.3564234 -4.7686257 -6.721641 6.58018 -0.7539166 -0.3087117 -8.023262 12.412678 1.0491246 2.6126018 -5.662282 -5.1429005 4.224757 17.05809 8.008544 5.5046206 0.48642644 -0.57087547 5.709539 8.787063 -19.760185 -8.420435 -6.9455767 1.2429198 -9.6960745 -4.5995793 -5.531731 8.015631 -3.137536 8.129546 2.0547369 13.480361 -7.0068073 -2.221185 5.40264 14.146142 0.55211294 20.590048 9.624049 -0.7147569 -12.209118 4.1077356 1.2345932 -0.24628264 -4.507824 -10.944271 1.319508 16.323912 -4.7017894 0.400216 -9.755046 10.097844 -1.4252192 18.67088 1.6373914 16.127277 -6.5963817 6.35953 -16.608227 -2.178236 9.777671 5.905482 8.2505865	(3Z,6Z)-dodecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3Z,6Z)-dodecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (3Z,6Z)-dodecadienoyl-CoA.
86289919	3.7534707 10.299247 -0.64766455 -1.3443023 -4.617791 -21.64039 -7.480411 -3.7701566 15.224427 12.542704 3.7512336 -5.7634397 -12.885475 21.89631 7.7358465 2.275139 19.043447 -8.992882 -32.74881 15.946693 -11.400339 -25.496855 -20.200863 -1.1679871 -19.432734 5.463859 -0.99293303 20.702698 3.2473345 -11.40409 5.6728783 0.39108062 0.5415633 13.351664 30.084854 -4.561221 -5.535093 13.370036 -7.0299373 -4.1672325 -17.055836 8.492186 12.238407 -0.91187555 -1.5439382 -8.346416 1.6304998 2.2819402 -1.8637891 24.808786 11.327672 -11.777169 16.970114 -5.4067907 17.412373 10.655951 -6.574781 16.911638 -6.5681787 1.7442427 11.646705 -12.188306 -4.3087835 20.5629 -9.191054 -5.5065837 5.895222 10.328011 4.0470514 -13.63296 -8.12283 6.8364406 -15.732648 4.069072 7.6072483 -10.121639 -18.060379 20.761074 3.5096147 9.128934 -14.213246 -5.353307 -1.504885 11.695218 4.951105 -10.730668 13.032735 -6.063817 19.074392 -9.566767 2.2432108 -1.7801572 -4.7676806 3.188007 -6.6326194 2.6395187 3.7398262 4.302703 -0.9102466 -8.5652075 9.948769 -14.292167 -19.058435 0.39848238 20.027454 11.498684 -7.5279446 -11.091734 -7.22551 12.465369 -15.407216 8.187378 11.009794 -2.645531 23.231094 -16.050089 -2.739952 3.960933 16.496065 12.187525 10.433904 6.840322 -12.603458 -5.876299 15.54191 -32.671368 26.51773 9.634518 -18.390486 16.348782 1.1704425 5.1659694 -21.19162 18.621445 29.770271 7.2623396 10.352279 0.7537551 18.126053 21.331055 -10.708886 -0.19055465 3.124026 5.997612 15.445517 -7.367811 -13.439453 19.502176 -19.165419 1.6680896 3.2408693 2.9271116 -13.242089 5.1441255 4.4443064 2.0349083 22.015545 11.473596 21.78554 -10.02021 -23.669847 2.916243 -12.848645 -3.7858603 -8.345485 -2.4593263 34.51 11.167863 -16.927559 -4.355627 9.288323 15.311428 4.9065986 0.78985393 -6.6012783 -2.315812 5.9197674 17.351131 -3.3090787 3.2985146 -14.934461 7.891918 -17.01542 -0.9187624 5.466261 -5.4406343 -0.5378418 -6.896008 5.4764457 0.5363707 13.040938 9.823634 5.5787544 1.457506 7.137445 6.102459 7.5952616 -0.07301706 5.282677 6.68802 7.3728604 1.6439881 11.087256 20.97824 10.746327 6.3560247 0.44075322 0.2866263 0.7800538 11.762055 3.231202 -6.091157 -14.02225 -12.645095 -3.960006 11.323639 3.6264055 -3.048972 -0.7229461 -4.742849 4.3465695 -11.56867 -2.5147777 7.3034406 -1.9153631 -17.287968 -13.864444 2.2269282 7.00921 9.200254 0.24887553 -0.30791688 10.7060585 1.9790051 -1.7250113 4.4380383 13.39838 2.307569 -14.659602 -14.491813 -8.898436 -4.52749 -8.12267 1.8936278 2.7415729 0.6402759 2.1362357 -1.0186424 -4.026788 -13.02281 6.0060005 3.704708 -8.49662 9.608903 7.5323677 16.344378 6.65979 -18.02312 -3.913209 7.7641478 -17.233042 1.8671902 -4.252204 -1.3159446 -6.09872 -9.162526 5.8367343 -1.3651887 14.065934 -0.6678264 -0.8153402 -4.0216303 -4.372168 6.5019383 21.744635 7.810324 -2.4083765 -6.3713803 0.67386925 -0.00047471747 -10.61928 -9.353318 2.3428266 5.2484694 5.651664 -16.836031 -21.407259 -7.529837 21.179089 8.18075 2.9844182 -8.863567 29.767906 -1.4623282 -2.3571148 -23.773596 0.7356149 -8.6978 6.4110894 7.8716793	Nolinospiroside F is a spirostanyl glycoside that is isolated from Ophiopogon japonicus and exhibits antioxidant properties. It has a role as an antioxidant and a plant metabolite. It is a monosaccharide derivative, a spirostanyl glycoside, a spiroketal, an alpha-L-rhamnoside, a beta-D-fucoside, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of a spirostan.
70679217	2.9927046 3.3425813 -1.1930219 -2.0350564 -4.3440666 -3.337861 -2.9110706 -0.21785645 3.2421756 3.8680935 2.8967552 -2.4202094 -1.9147569 6.9582753 1.3741184 -1.6822956 7.6136336 -0.50418687 -6.036067 3.6923637 -1.8925238 -10.491846 -6.4007564 0.33006674 -4.1549444 1.2560897 -0.06767816 6.7227073 -0.16578272 -5.5436015 1.8421742 -2.831068 -0.50466275 4.509441 7.379984 0.22049208 -0.9605922 3.6135106 -3.1254601 0.88484406 -4.135714 4.036038 8.351873 -2.2804945 -0.2743956 -2.4612653 0.8312979 -1.2439836 -2.8411686 2.4639723 7.327438 -4.2046633 4.1421943 2.2280343 2.1399698 5.762543 -1.433557 2.7824464 -1.5065073 1.0358949 4.7530503 -4.192715 -3.9331107 8.132791 -3.2280378 -1.0705894 3.266502 5.2470856 0.31481928 -1.689181 -2.5513947 0.24247585 -5.696308 -2.7682686 1.4538071 -2.9650693 -3.2559347 6.6264305 2.9885032 5.7553096 -3.1429276 -2.0203393 1.0058893 4.9871716 2.2065089 -3.3741212 0.6165198 -3.093178 5.7106695 -2.494208 1.1423717 1.1241559 -2.8503485 1.5360813 -3.0866125 3.2282753 1.3586255 2.7962818 -3.8296702 -2.8570032 1.9362948 -7.618341 -4.6623816 0.17507485 4.628834 2.703383 -2.3073173 -6.738505 -2.35426 3.6459537 -3.6191251 2.7575061 0.17161202 -0.95231265 6.7785945 -2.7391515 1.3435528 -1.7779005 5.7804646 4.6352587 3.0330098 0.32994878 -3.0087292 -2.206069 6.950792 -8.159199 7.6718545 2.1670692 -1.498441 4.4447765 2.0772424 2.1183636 -6.750097 3.3651404 9.095599 3.4027896 2.294152 0.8372041 6.3652577 6.680329 -1.4116136 -1.0795105 -1.1288621 2.06852 2.9574032 -3.6369615 -3.6428423 3.8773317 -2.714519 -1.5539435 -1.6981351 -0.18399492 -6.3369107 1.0936834 2.6741133 -2.1457336 4.8554225 1.5125778 3.0819616 -3.6725893 -4.7036796 1.8431814 -2.1527224 -1.044463 -3.0706573 -1.5144585 8.502425 3.072873 -6.859456 -2.9916751 1.937135 4.6335254 1.9792302 0.59683627 -2.5639405 -1.6343881 0.28420848 5.18734 0.54918945 1.4348503 -1.5010267 1.4914635 -5.92639 -1.0788428 0.8348291 -2.503737 -5.6291676 3.1293328 2.6234505 1.2547648 4.359567 2.9124112 1.3120364 -0.952247 0.9756043 -0.6946297 4.520604 -0.93276715 1.6066475 1.6725197 -0.51911676 -0.8746397 1.8872267 7.9476047 1.3350554 1.531469 4.818331 -1.1422662 3.3617258 3.981171 1.312459 -0.35261428 -1.8681792 -4.0291457 1.7483461 1.6988486 -0.7728319 -1.8488367 0.42855752 0.73402953 2.5243893 -4.201119 -3.0469894 0.8374978 -2.836381 -5.622353 -0.83044875 0.6597196 -0.25206104 1.7278326 1.0993857 2.3002892 2.5724494 -2.425567 1.6197882 0.58544517 1.6487212 -0.5880122 -2.089298 -5.803112 -1.5148181 -2.1894531 -5.3129754 0.9525938 -1.0638776 -3.2857697 0.75175774 3.3585055 -2.4489949 -5.2433343 3.2078164 2.0070326 -2.3729305 1.8653237 1.0948555 4.502411 4.3793263 -3.8023763 1.4808486 -1.2416488 -4.659032 -1.0228461 -3.6547937 -0.7668319 -3.4627843 -2.8422384 0.83762795 0.6542066 4.150123 -0.8373923 1.4292104 -0.7753675 0.31143466 7.5196114 3.2406685 -1.3568755 1.1764965 3.0969274 -2.0643916 -1.8450342 -8.199118 -1.4825686 -0.7856425 3.042111 1.9623876 -4.3181143 -5.731506 0.27291727 5.945266 2.0012338 4.7593207 -1.8257766 9.563487 1.9671391 -2.672298 -9.335423 2.275388 -4.2256064 1.3525089 6.2709055	Neopentalenolactone D(1-) is a monocarboxylic acid anion that is the conjugate base of neopentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a neopentalenolactone D.
56600470	-2.411974 6.5199237 0.97560227 -2.18618 -0.09872925 -14.490379 -4.2376323 0.9317094 4.41089 2.4956446 4.391075 -6.595371 -4.000121 9.6985035 5.864582 -1.7102576 6.5830297 -3.0264013 -18.144604 8.44057 -4.221191 -7.9023685 -2.7735906 -6.6480618 -2.9912448 -0.9119639 -0.06994876 7.514513 -0.5276893 -4.532465 -0.036590755 -1.8978338 4.1705723 6.1569257 7.1530404 3.1183515 -1.4470915 6.595191 2.3261287 0.33724 -6.211561 3.5549212 -1.0127089 -4.155049 -0.29776827 -1.8005161 3.970004 0.43611354 0.4815207 11.453491 7.0077667 -1.6613241 5.803085 3.4693975 4.585757 0.20431435 -4.6511087 -0.3436296 -4.5199056 -1.6576926 -0.32455206 -3.1615243 -1.671731 3.7237628 -3.5476859 0.22632012 1.220814 2.9566708 -1.4247701 -0.4733271 0.64203656 3.4077559 -4.399249 2.974294 -1.1707044 -4.665478 -10.959281 10.795671 4.213103 7.3125234 -2.4705186 -7.166356 -2.4696407 1.6333047 1.4781451 -1.6189829 2.3936894 -1.0746897 8.394267 -2.8910968 -1.4289107 -4.5219045 -0.43784422 2.5908375 1.4582804 -1.0561965 4.1512446 1.818644 -4.129536 -2.1703303 2.1460102 -4.099317 -9.888121 -2.5197892 6.9638677 2.5560837 0.3300156 -4.2384777 2.6068044 1.0832732 -4.3784013 -0.30363545 -1.3938572 -1.3875842 11.49502 -6.2538247 -0.21234049 2.2237954 5.333273 6.788039 6.602939 0.39860702 -9.299266 -2.64789 8.09532 -13.036211 9.446346 6.1659436 -6.2147694 4.0445347 2.7409673 2.1604495 -10.464374 7.718254 14.177137 5.6638556 0.3293723 -5.396731 7.2752056 10.842736 -6.3197985 -1.1052917 -0.21938929 3.855004 16.03115 -7.374129 -4.9735665 6.843342 -9.045926 2.9453928 10.700468 -1.091814 -13.54693 3.6399908 -1.7263219 4.745654 10.672852 3.742718 8.863353 -7.8842535 -9.554244 0.22327806 -5.269263 -2.5976408 7.003943 -3.775924 19.59081 6.493102 -7.37123 -2.5875883 3.0458837 4.9531994 7.867776 -1.9781452 1.6359587 -0.7919285 8.051379 5.9887724 -4.845209 -0.45261127 0.4769532 -0.5693981 -8.776673 -1.2624689 3.5077825 -3.2788599 -4.0976357 -1.0536572 -0.26159945 0.49384007 7.0547647 0.5169478 1.406632 1.2002791 -4.457129 2.240093 4.517526 -0.21275051 -0.47289628 -0.49235862 1.0672786 -5.6438746 4.1143174 7.8323164 2.0473852 0.2371952 -0.8073908 0.29653847 4.5289598 6.040532 -0.7268759 3.4091759 -3.6052105 -1.7540828 1.6726596 3.8761294 -3.495884 2.2745097 2.5737393 -4.9015446 1.1405776 -5.7068257 -3.7099917 2.4020283 -6.5058703 -4.738713 1.008266 0.28957444 2.9520812 -1.6675833 3.2706056 7.424733 1.5650532 -0.05988361 -3.73837 0.9360756 3.5616562 -0.20765448 -5.174374 -3.0385215 -1.1772149 -4.2103367 -2.7083082 0.029057875 3.266776 -0.94544244 2.6931837 -2.4020677 -3.8116975 1.082783 3.0357375 4.6374273 -0.16029176 0.46731266 0.6082145 3.7494733 1.2925274 -9.686853 -1.0785738 -2.849003 -3.8937004 -5.209858 -2.790792 2.797132 -3.5817423 -2.4986863 1.006479 2.3526344 4.3189335 2.3986251 3.2514348 -1.8591163 1.7375958 8.058422 13.088678 3.4490592 2.3422482 0.37689722 3.1119423 1.1859243 -5.9588237 -7.053635 -4.094635 3.8367925 7.474307 -6.2890105 2.1339064 -3.1834395 8.586121 0.7495489 3.3895593 -0.65106314 12.697695 -2.8596313 3.5141542 -8.480151 0.6240086 -2.5195649 4.365059 5.789196	Rubinaphthin A methyl ester is a member of the class of naphthols that is naphthalen-1-ol substituted by a beta-D-glucopyranosyloxy residue at position 4 and a methoxycarbonyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is an aromatic ester, a member of naphthols, a monosaccharide derivative and a beta-D-glucoside.
4616	-2.5498874 6.916718 -3.522834 -1.1580645 0.78344595 -5.9352007 -7.7977443 0.8953642 -2.5623596 0.45654094 3.09895 -4.43527 0.540559 6.0364184 2.6067684 -0.30506644 1.797771 2.504961 -8.312036 3.772657 -3.9540265 -1.5041859 1.3620585 -5.0824738 -0.21248528 -0.24792811 -2.4523559 4.3428817 -1.455359 -4.0799537 -2.606807 -1.1883017 4.4246674 4.2614756 0.470308 5.1042986 1.5616826 0.73182696 0.18879066 -0.5170512 -2.1331654 1.1474506 1.6842122 -4.467708 -2.0223286 -3.1710136 6.0427666 -2.8166094 -0.6710421 2.056475 5.3471203 -0.008038916 4.1219144 2.4864407 -2.0960906 0.14108421 -3.1153913 -4.23852 -4.704901 0.38893884 -0.9701063 1.1439453 -1.0881262 1.8780302 -1.5786211 1.4997537 -0.7315601 3.3002036 -3.2861118 2.4204931 0.57614875 4.6024675 -1.4247243 -1.2745521 -0.2658094 -2.6079793 -3.5707805 7.194639 7.4466634 8.455383 3.987183 -3.8871756 2.2775464 1.692733 -2.2549033 -0.91661644 2.1409647 -1.7069172 7.379264 -2.6784396 -1.8535373 -7.312583 -0.42773402 1.0373571 -0.05955373 2.6174076 -1.4043036 0.36115053 -6.49232 -0.59135175 -2.2850745 -4.2840257 -5.7432494 -2.7330074 6.0777845 0.5974815 0.5925693 -3.442261 0.5604189 2.863238 -1.9832178 -5.518263 -4.084259 -3.5038931 6.747976 -3.4053993 3.4036632 0.82416815 0.9171339 5.0914974 2.222074 -3.3448272 -7.0728903 -2.1076136 8.538255 -5.8168583 6.138874 3.7685041 0.6748808 1.5121442 4.4412627 -1.6641235 -7.2676997 2.1132178 8.595858 4.2373295 -1.3386261 -4.980371 0.76700336 5.7594275 -1.6965145 -0.68863046 -0.38497928 3.1708624 9.222786 -4.9271307 -3.3788893 2.8149621 -5.532977 1.2447262 9.186453 -4.319364 -12.431747 1.3238254 -1.2143492 -1.3281554 5.6331425 -0.5817033 -0.08878684 -8.020848 0.4355961 -0.21191688 -6.41541 -0.8607414 4.8177714 -2.9395647 11.485638 3.6834571 -2.959914 -3.7917356 -1.9334264 -1.3656316 7.240174 -2.8686342 4.4680514 -4.3158913 3.2388706 -0.5680477 -3.8127487 2.64566 5.1034393 -1.0762973 -5.4416146 -3.8647244 4.369909 -1.2444594 -7.636897 4.830896 -1.2730925 -1.36812 9.008421 -0.33117238 -0.35554245 -2.5763583 -5.5302167 -1.6036956 4.2809176 -1.8981832 -1.3363386 -1.3747365 2.4149578 -9.919756 2.0336366 2.923802 1.1475065 2.683058 -0.015918717 -3.8330972 5.7364483 1.9648654 -0.7326308 9.527894 3.7846327 2.0390244 6.583944 1.104098 -2.1059175 2.0214314 -2.009289 -3.06289 4.3365197 -11.56944 -4.7336187 -3.4561014 -7.5204544 -1.0323601 6.625635 -5.8753357 2.9346545 -4.5274286 2.3041015 9.017231 5.0105467 -2.1378593 -2.331728 -0.2027076 -0.29884037 1.0405498 0.84996057 -0.3260927 0.08879993 -7.1288013 -4.8995123 2.5628884 -1.890805 -4.342092 4.8930016 0.52231157 -4.150318 1.3157526 3.6064787 5.8066573 2.3020697 -1.7715476 -3.545679 0.22339147 4.7501707 -3.8964229 0.67595017 -6.667772 -1.590835 -2.2829065 -6.99011 4.396145 -7.4837046 -2.516708 -1.6513956 0.88096476 1.0060312 4.6909513 2.6406536 -1.781131 0.4929434 8.816174 9.691772 -4.187465 3.822485 5.266763 -1.2959592 -2.057864 -7.306344 -7.901666 -3.470258 7.0101886 3.3070154 -2.4102333 2.649185 -0.56768143 4.874406 -1.3258642 0.17736606 1.488555 6.4179854 -3.4518785 4.1253567 -3.0647962 3.4933934 0.78100145 -0.01070152 3.3828912	Oxazepam is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a hydroxy group at position 3 and phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant and an anxiolytic drug. It is a 1,4-benzodiazepinone and an organochlorine compound.
54738023	-1.3691034 5.5674987 -6.1469593 -21.12079 -11.193363 -8.189482 -11.004314 10.1429 -9.505345 17.532665 16.706388 -15.410849 15.057123 11.085071 11.336373 -16.049465 11.894501 1.7928531 -30.156252 -12.416123 1.1432431 -13.167878 -7.1460776 -24.226767 -7.7929034 -2.3980727 6.3191113 38.8223 -12.361855 -15.784039 -3.2297206 -2.3627555 8.563129 6.654255 19.490698 13.412467 -1.4968809 11.810423 1.7048965 1.2628798 12.331078 -7.7249827 -0.5862955 -19.4125 -15.818568 6.1510496 2.619937 2.1842535 -2.9398181 13.29289 17.868504 -9.064002 20.226748 22.220488 11.869141 -6.3984838 -9.772073 -9.042501 -3.3011894 -15.068175 9.913981 -15.706658 -0.52157813 23.839766 -9.636067 8.000542 7.4750986 -7.1945963 17.23524 1.6849449 13.25797 8.34103 -24.372648 4.205956 -9.46963 0.33794323 -16.458433 8.6953945 13.902028 -7.0490136 -13.482128 -1.8782787 -6.7512174 9.8169155 5.7864156 -0.485505 0.088579535 -6.3707814 18.257755 -5.5835524 -3.9027274 7.155694 21.53316 2.5006173 1.8184469 -0.13509664 13.146838 0.20983867 5.1983495 -3.5750678 5.889254 -5.9750166 -19.307981 -11.257106 -9.480727 11.288582 -1.7187009 -6.403805 13.75957 9.550572 -7.5160766 5.740393 -26.481543 -4.6333585 -5.155682 -10.296971 -8.185378 8.73891 13.513819 29.773237 21.923826 2.3341024 20.299236 8.466584 6.6296883 -35.61498 20.776733 21.698126 -5.7302976 19.086336 15.578663 -4.5917516 -24.399132 13.3046055 23.46901 -2.295233 -4.305335 5.5770154 42.4243 23.271448 -18.6563 -0.16447103 -5.0429907 16.47096 15.724004 -55.166107 -7.668358 5.9220066 -32.62702 5.6730485 -10.446681 -3.2504756 -39.054317 16.160677 8.757428 -3.7751582 16.262716 25.416058 35.490032 -16.558146 -34.56364 8.258399 -4.509813 -21.810713 11.540515 -4.6949024 5.363107 25.475641 -17.145792 4.8640456 9.219923 21.93005 -0.3551383 8.301416 -11.738132 -7.6523294 27.493364 21.699537 -15.359082 -13.978433 4.116303 -0.26911336 -19.990906 -3.704466 20.803505 5.9316597 -15.318967 4.2734823 1.5107529 7.2648034 2.2151833 27.09335 9.954883 -7.7235117 -0.1909788 2.4959195 17.237226 0.57285136 6.024921 9.501114 -1.7384874 -1.1692537 11.03541 12.560131 -4.5669355 -6.5324416 7.2304783 -10.219126 8.824291 2.299231 -16.60555 12.582603 2.3883388 -22.328838 13.899918 -6.8477345 5.6542187 -1.1830082 19.131172 -5.99728 1.7037125 19.908903 -20.417322 10.645281 -32.006603 14.881401 -4.691335 4.97912 -0.5031389 4.0517197 4.571048 9.14436 -10.178917 -15.783041 7.6811023 3.951665 6.7999883 -12.318607 -9.004238 -17.993427 -3.7124047 6.3989167 -1.80289 -7.8604 -5.9998984 6.8465652 2.8225865 0.8724577 -10.279937 20.815815 7.9579597 -0.0034252107 3.8080792 3.090121 1.6159399 -8.7369995 14.429021 -14.949804 -5.8620696 -10.622388 -4.323506 -27.459114 -12.401589 3.0638924 -2.7036602 16.725388 8.589465 8.674616 10.096732 -4.5299077 -10.298099 -7.677305 11.004257 15.123677 4.1829724 14.522704 0.6818062 6.26967 10.530534 -1.5233924 -29.375443 21.038864 -16.5327 -1.8491468 17.54051 -4.934211 -0.9177275 -3.8931837 26.171623 17.944376 20.635508 10.111714 15.002651 4.506983 0.25076848 -15.140728 7.228435 9.925159 8.011704 7.9675403	3-decaprenyl-4-hydroxy-5-methoxybenzoate is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-decaprenyl-4-hydroxy-5-methoxybenzoic acid.
57501472	3.3593173 1.6316557 -1.901298 -1.3266562 -4.34172 1.8306526 -2.2895696 -0.43523604 0.9481059 4.3993654 5.764393 -3.8122542 -0.10994977 7.399683 2.5389357 -0.43704504 7.0728164 -1.6640079 -4.614738 2.6980495 -2.3404617 -5.283742 -4.429563 1.4711484 -4.5278015 1.4493332 -1.0434996 8.424766 -0.49426374 -5.3698516 1.2158327 1.2814162 -1.6974664 3.2448747 6.511686 -0.23302653 -0.17351612 2.4989274 -1.7379568 -0.78738135 -3.0540307 2.3338387 8.843312 -3.4575248 -0.9727628 -1.2345394 1.2166148 -1.9235902 -1.2468872 1.7777488 3.8166652 -3.982467 1.203798 0.09045896 0.52272844 5.665452 -0.4405769 3.5959997 -1.1426982 0.31575495 4.4492326 -3.6691508 -1.9474114 7.3142285 -2.2342815 -1.4173019 0.4080165 2.5221767 0.46129775 -1.5497258 -2.8741608 -0.06123752 -4.113099 -2.049624 2.8155284 -1.6866292 1.2911835 6.6397524 2.7139633 3.9320605 -2.3392448 -0.41185915 0.8116764 5.510224 1.5402815 -3.2960253 1.4385817 -4.824466 7.722347 -3.0696692 1.7388788 -1.2542777 -2.0321672 1.0837249 -0.09150275 4.533727 -1.0862855 1.5288749 -3.7961628 -0.91919947 0.8796114 -7.3066335 -2.747401 1.3020244 2.883278 3.0623896 -2.935471 -5.9395194 -2.8862932 4.7311773 -3.597499 3.2291813 0.8308132 -1.8063031 3.6460738 -2.1125772 0.74791 -2.238698 1.8294436 5.070599 -0.09632984 2.6500924 -1.2249367 -0.42012703 4.3806214 -5.970716 5.093973 0.13627747 -0.41726813 4.646229 1.2617986 0.61521196 -7.047417 1.0394608 4.3979383 2.1741815 2.1984885 1.9788448 5.759871 4.580538 -2.810936 0.16788806 -0.45803764 2.1588235 0.0029162169 -4.4480314 -5.1501403 3.3678894 -1.3959587 -0.0016004816 -3.7923536 -1.7639074 -4.6669483 2.3742106 2.457878 -1.619551 1.2282165 3.1190922 2.8578389 -3.272534 -0.69812053 1.0099297 -3.8217697 -1.2086334 -5.684789 -0.28762674 5.214926 2.3484926 -2.8651388 -1.089709 0.41568267 2.7323298 -1.1322308 0.81041735 -1.7363106 -1.7543488 -1.9984753 3.2380853 -0.9734648 1.0024458 -1.9477421 2.6571996 -4.1906595 -0.059352957 2.6448812 0.085052595 -5.1193175 3.1591084 -0.2880851 0.913946 4.305812 3.3749583 2.1576512 -4.424316 3.0733252 -0.7066838 3.8365242 -2.1673756 1.7710483 1.9941894 2.3326297 1.3441772 2.6329982 4.873794 1.3865242 2.9857664 2.953842 -1.8660625 1.1279497 3.195188 0.6818222 -0.037478685 -2.3225453 -3.272211 2.8574247 -0.18283771 0.19883706 -1.0232122 -0.12533501 3.1765795 4.1182346 -3.6354814 -2.3750417 -1.4228296 -0.66566825 -4.253336 -0.49017555 -0.15381074 1.1884495 2.9916582 -0.8025932 1.5557895 3.4223464 -3.515636 1.3760842 1.8348068 0.30432004 -0.00027046353 -1.0278541 -6.089036 -2.7836182 -0.6622097 -3.9920275 1.8822967 -5.56544 -1.8685653 0.9279457 3.2137182 -3.4955397 -4.049305 0.62223095 1.4333053 1.2211138 0.80897933 0.2529891 4.2994633 2.1878436 -1.3021803 1.5126446 -2.1106117 -5.116873 2.146712 -5.050621 0.30964845 -3.4111104 -2.6245046 0.8237208 -1.6424748 2.5837157 -0.61054194 -0.19072588 -0.5734925 -2.2572706 5.522494 3.1485012 -4.064067 -1.4728627 2.3932006 -1.7262172 -4.0384054 -6.6104097 -2.5053623 -1.7855524 2.1343977 0.3414826 -3.8282158 -6.7392774 0.8130345 5.0563607 2.9306083 1.8905509 -0.5990268 6.0439916 1.6717095 -2.3680859 -6.571755 0.9735476 -1.0393252 -0.8033297 3.532223	(-)-alpha-isocomene is a tricyclic sesquiterpene that is 1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene bearing four methyl substituents at positions 1, 3a, 4 and 5a. It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene and a carbotricyclic compound.
443828	0.99399376 9.135434 -3.7648513 -4.94128 -4.673839 -13.155423 -4.096667 -1.2772638 3.7132707 3.3645263 8.709216 -9.024811 -3.6111317 14.5804825 5.596979 1.0417943 13.083349 0.5526978 -22.326056 9.850927 -2.8159072 -13.71099 -2.1929204 -5.435295 -2.5734642 -1.2758337 -1.0569774 14.623545 -0.8934164 -5.7983212 1.4097906 -2.2501857 2.246769 10.599616 10.81982 1.8333447 -5.6221914 8.296208 -0.23105246 -3.7243648 -5.7128735 3.4846702 0.62655985 -9.696287 1.5145909 -3.5379164 5.2425685 -2.995774 1.77619 13.70095 10.185082 -4.2491236 6.664114 5.7359333 2.9843097 6.201797 -8.990058 -0.5324161 -7.2092233 -3.7495148 -1.6848195 -4.4266496 -4.3720074 11.700174 -4.6138854 -2.9547117 4.4007354 8.907933 -3.1135254 5.806198 1.8895624 0.14207588 -8.349971 0.7456292 -1.0740696 -8.850616 -14.015343 17.689352 11.564804 13.867975 -7.1106076 -7.014107 -2.700143 5.9759493 2.2517684 -5.4592934 1.6564661 -6.725646 15.727606 -6.717451 -0.25584236 -1.9061364 -3.9712918 2.5285199 -2.8833847 5.913562 4.092794 2.0490634 -2.3271189 -2.422641 7.22931 -12.72618 -15.712097 -2.2062502 12.124061 2.8488634 -2.1490467 -6.482019 -2.729069 3.2689755 -8.370689 -1.6028492 -0.51516247 -0.61160064 15.488453 -7.3011427 0.8858762 -1.1084161 7.230278 8.919774 7.713914 1.9252179 -12.476089 -2.7298834 12.725854 -15.753336 14.897778 5.370899 -8.915436 6.683919 5.5892706 1.0642933 -17.688486 8.612089 20.981857 8.37377 3.5156991 -2.1425762 10.100738 16.012688 -7.1004806 -3.0674336 -6.0477886 3.466933 15.811461 -6.9755983 -8.826469 9.790584 -12.569234 3.2159204 10.612756 0.028174192 -21.396992 5.3042593 -4.070147 3.821366 14.975491 6.229362 2.3725507 -10.591889 -11.091106 1.5461535 -6.2732024 -2.2233474 5.835012 -7.177531 25.567665 10.504217 -10.299533 -7.3262568 1.7176337 7.552083 8.251856 -3.5426526 -2.1608126 -1.3772101 8.711043 5.8972335 -3.2209637 4.508598 -2.1353054 -0.6713188 -12.245421 -3.9267087 3.1584437 -6.0014567 -8.001823 4.1939783 3.1974356 0.80530894 3.223262 6.056795 1.9790175 0.7291503 -7.317274 0.03544587 7.139628 -3.5419238 0.5990452 2.8733034 2.1212604 -10.072802 4.7813234 10.4264345 4.7559557 0.30028212 -0.06260967 -1.06207 5.5603065 6.1641517 0.27768818 7.6665573 -3.3585463 -3.4896002 2.063657 3.8141985 0.45387802 4.0545144 0.49044 -2.7102165 1.760525 -8.924682 -1.3153908 5.0616937 -10.168821 -7.562797 0.50207543 -4.404111 3.7015877 -3.0826805 8.594082 9.018383 3.9576247 -1.4999132 -4.1064324 3.0315938 1.2470613 -1.7028291 -4.609573 -8.55063 -2.27936 -8.540039 -7.882136 0.32879996 2.0006132 -5.3754005 3.4474876 -2.4297554 -2.0796645 -3.4102921 3.8240817 5.886647 0.40219015 3.4087555 2.3228376 2.9579256 4.236226 -13.265859 2.83991 -2.8388205 -4.3199344 -8.579364 -7.3986483 -0.008370332 -2.9775798 -0.5969063 5.4814878 3.43152 6.1934433 2.6676078 5.0206084 -3.9120355 1.2175876 11.857853 14.403722 1.8394005 4.328836 1.5302979 3.9187577 -1.7232406 -14.543027 -10.918815 -6.716862 8.581753 8.6599 -11.161395 0.23032042 -2.784122 12.454851 2.2751772 1.2018292 -4.4321046 17.961546 -2.0940115 2.4416096 -14.024811 6.153859 -4.031075 5.0895247 10.495734	Rhodomycin D is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 4 via a glycosidic linkage. It has a role as a metabolite. It is an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, an anthracycline antibiotic, a member of tetracenequinones, a methyl ester and a member of p-quinones. It derives from an aklavinone. It is a conjugate base of a rhodomycin D(1+).
56955907	0.15571037 0.1861149 -0.25026208 0.59700733 -1.0002921 0.5077697 -0.77972686 -0.66150856 -0.5579984 1.1740984 0.7035133 -0.18359068 1.2719567 -0.644019 0.037553445 -1.1110401 0.53412247 0.020387769 -1.5606703 0.8520554 0.5131526 1.1295903 -0.8887497 -0.20295136 -0.8412522 -0.040781327 -1.0027828 0.37498778 -0.57191473 -1.3455398 -0.5156932 -0.02519817 0.15766287 1.0684131 1.2302536 -0.88481975 -0.16930348 0.79867977 1.4540752 -0.30329752 -0.06470705 -0.40127635 -0.32314283 -0.05830867 -0.5829028 -0.32251114 0.30225042 -0.70545506 -1.6772614 -0.7197066 1.4482007 -0.37672544 0.3167058 0.89588624 0.30167037 0.32572109 -0.38893646 -0.22006229 -0.471755 -0.46911472 0.18637736 -0.74210805 0.070105866 1.3333309 0.060780525 1.273904 0.00922627 -0.23768161 0.10437275 0.37605175 0.22084418 1.0015051 -1.258111 -0.021944106 -1.1329384 0.17611201 -0.3052885 -0.05880314 0.2506573 1.087836 -0.33184892 0.067893445 -0.46404627 2.239513 -0.69913024 -0.99325085 0.50312114 0.2018629 0.9421325 0.35319373 -0.064381644 -0.8632512 -0.52797425 -0.010939367 -0.3377907 0.107420094 0.79637814 -1.1262301 0.16826758 0.5447942 1.2666854 0.5067219 -0.14569272 0.072379045 -0.24053615 0.05815813 1.1188375 0.027003165 -0.3097841 1.245554 -0.24869359 1.0002236 -0.13767765 -0.58452386 0.001531899 0.7757195 -0.44619718 -0.350843 0.22085974 0.33702886 0.16487578 -0.83790493 0.1288099 -0.09727188 0.046821445 -0.4282662 0.72963715 0.6029359 0.586524 0.6194139 0.2658576 -1.2151862 0.057813406 0.20857207 -0.14077613 -0.99497694 0.26302856 -0.4696592 0.37737405 -0.59307253 -0.038728654 0.71567 1.5875968 -0.056515716 0.76057214 -0.45371306 -1.3134348 1.2008153 -0.32293072 -0.07723676 -0.3185473 -0.5110779 0.17294069 0.29453576 0.31725377 0.67235845 -0.42026857 1.1334053 -0.36250046 0.9368722 0.11097888 -0.090301484 0.06730605 0.95701694 0.41555935 -0.6167176 1.2301314 0.68172085 -0.1579986 -0.1465268 -0.46266094 0.13491806 0.18456873 -0.6888262 0.5984732 -0.36778152 1.2746797 -0.47375032 -0.5810614 -1.0116087 -0.22053836 0.21673392 0.52700704 -0.46979484 0.03691061 0.653083 -1.3636299 0.04996851 0.80042076 0.23185666 1.3593678 0.8399236 -0.5419453 -0.15215191 0.041493922 0.34128448 1.1294574 -0.057341497 1.3869073 -0.17596284 -0.015873477 -0.18089008 0.70189685 0.4854859 0.36682886 -0.76875955 -0.069795325 -0.17423512 0.5136138 0.3226192 -0.8126664 1.4620844 0.5938314 -0.40009287 1.363955 0.4984181 -0.79094744 1.3279866 1.3491079 0.9554647 0.47971812 -1.0391111 0.50053895 -0.16651219 -1.265575 0.55884385 -0.044784907 -0.85481817 0.07660863 1.1391419 -0.15503669 1.4254789 -0.045519903 0.3553792 0.23846844 0.34447584 -0.39875054 0.4376896 -0.6877009 -0.33122706 1.1500274 -1.2321498 0.040921614 -0.19662216 -1.0102829 -0.56146204 0.71947664 -0.77435553 -1.3884037 0.40386236 -0.5041439 0.08532799 1.7151594 1.2279916 0.7328373 0.48660874 0.091697484 -1.2014768 0.25755614 -0.35931844 -0.14960274 0.4292146 -0.356923 -0.98433155 0.18028334 -1.0414548 0.37361664 0.44169715 0.70532346 -0.27934974 -0.41381535 0.050913997 0.34435713 1.4000154 0.96116257 -0.63462234 0.5272218 1.7787696 0.21621308 -0.26869887 -0.37080413 -1.2432544 -1.635267 0.015934482 1.1665002 0.050476477 -0.73694557 0.16450624 -0.12641591 0.88817644 1.184233 0.21362741 0.8063847 -0.6790989 0.8036454 -0.29662287 -0.41516444 0.92782784 1.0755895 -0.07754201	Cyanamide(2-) is an organic nitrogen anion formed from cyanamide by loss of its two protons. It is a conjugate base of a cyanamide.
10736338	-4.1262894 4.512057 3.3479872 -1.3413095 -0.06871709 -12.448721 -3.2665763 -1.9305041 5.165582 2.2970755 4.71014 -7.618173 -4.4702673 11.890827 6.1022377 -0.8402791 4.8087735 -3.7743917 -17.36606 9.453615 -3.108965 -7.908991 -3.7195523 -6.0221043 -5.521762 1.3072424 -0.3843643 7.860337 -0.08399639 -2.6843078 3.2229893 -1.5266778 3.8945045 6.0253134 8.286891 2.867293 -2.5686917 5.8248334 1.9527946 -1.5113707 -5.5045652 2.7955112 -2.397183 -3.7374763 1.7156868 -3.7979827 3.2259781 -0.541501 2.2565563 12.131355 5.654664 -3.479434 5.8994784 2.0679398 6.4221783 1.347532 -3.3815582 2.4688334 -3.817327 -2.5630238 -1.7787532 -4.663269 -2.2519155 5.380764 -1.2076366 -3.1524324 1.6484678 1.3282223 -0.7058529 -1.7370709 1.2272075 2.0751886 -3.4883869 3.2132258 -0.98433626 -3.838866 -10.349166 11.531187 2.5690928 4.4502215 -3.5276237 -5.6687765 -2.3685434 0.47642937 3.7570293 -0.96825737 2.4397025 -1.2771058 9.670173 -3.6019318 -2.3578105 -2.5112317 0.9419461 0.02574721 2.6335406 -1.1173172 4.9810257 2.9354396 -0.5102884 -1.5320585 4.5811815 -4.313133 -8.892233 -1.9167149 4.779316 4.2913747 0.6486047 -2.9246888 2.899351 2.915171 -4.5777216 1.4862331 -0.7635575 -2.601516 10.271303 -5.9419656 -1.4543092 2.0599737 5.182945 4.895585 7.4750605 1.9916673 -7.426672 -1.247068 5.7824807 -13.482424 9.762215 5.6762958 -8.740045 4.5282946 1.059279 2.5461042 -9.4371605 7.194978 14.687978 5.444194 3.0158675 -2.0728137 9.655687 9.418699 -7.627623 -0.19242987 0.15313047 2.7478259 14.708549 -8.240181 -4.997428 6.8128114 -7.8704414 3.8116443 8.328745 0.25030607 -11.372584 2.8526728 -2.0247958 6.1727953 11.674155 4.4781103 10.511746 -5.9515886 -11.186444 0.98329735 -4.7899146 -2.0299075 8.272045 -2.8116722 17.056787 6.294346 -5.2368617 -0.48853183 5.3362556 5.7898545 6.3792567 -2.8068774 0.5755834 -0.5246829 7.7005386 7.5118895 -4.3245955 -0.42589116 -3.022514 0.772436 -7.6474733 -1.8811888 3.5601225 -4.0414085 -0.8078132 -1.5687162 1.2875886 0.59998643 3.8053474 1.1491449 1.9219975 2.751272 -1.7170258 3.8042686 1.3547323 -1.6394123 1.3836884 -0.007249899 2.4364188 -2.113435 4.3592396 7.173289 2.2156248 -0.85581446 -3.4644847 0.35852504 1.5799359 5.842815 -0.7419862 1.5773921 -3.4588637 -2.9719844 -0.07158005 3.5078063 -1.8824638 3.9551516 3.109508 -3.966168 1.5216517 -5.162392 -2.9298983 4.845345 -4.9563384 -6.11382 0.46574864 0.33047295 2.2258282 -1.2081196 1.5893514 6.0017605 0.9757159 -1.2333177 -2.0893965 0.4405457 4.033496 0.15965715 -6.120341 -2.339688 -2.0091758 -3.379099 -1.26831 -1.262921 5.36008 0.7265613 1.9608185 -3.109246 -2.0246623 -0.10349589 0.43920127 3.9887147 0.5859895 1.9074664 1.752444 2.2721632 0.09803353 -9.564666 -2.3299742 -0.94123626 -5.0146794 -5.6047997 -0.8790256 2.3039603 -2.053754 -1.944392 1.8393185 2.1854234 3.3255265 1.563673 1.3096794 -1.7010186 0.46250147 4.532425 12.379561 5.483148 2.2390924 -0.5041819 5.1982913 1.8835787 -4.5208483 -4.9679813 -4.5231786 3.1290445 8.793459 -5.9537344 0.54793775 -1.6109052 8.501263 1.590563 2.0302107 -1.2642721 12.5059595 -2.2534657 3.6910641 -8.056453 -1.3837769 -2.5493562 4.62024 5.9331856	3,5-dimethoxy-4-hydroxybenzyl alcohol-4-O-beta-D-glucopyranoside is a monosaccharide derivative that consists of 4-(hydroxymethyl)-2,6-dimethoxyphenol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, an aromatic ether, a member of benzyl alcohols, a primary alcohol and a monosaccharide derivative.
16061143	5.0371966 10.4224205 0.78453535 -6.2542615 -3.3381464 -6.962769 -8.155792 0.96792674 -12.077218 8.227346 14.816351 -7.0892906 5.913329 3.8082085 2.9524028 -4.07538 7.436799 5.832075 -14.290978 4.541209 -0.5183061 -2.397329 0.5637958 -9.232173 -6.867486 4.634875 4.2940474 13.112807 -5.751756 -6.8258333 -0.35295802 -5.823095 -5.3114552 4.864477 16.239544 8.887225 0.96141756 7.836641 0.4377093 5.31423 2.9782712 -8.851811 -2.161003 -0.5910579 -8.709841 4.2739477 -0.14222948 1.571455 -3.7903438 3.6542392 9.063118 7.2818184 7.236481 6.9324827 0.9778087 -5.0176506 -2.86809 2.1670952 1.1937554 -5.679731 1.3148696 -10.291584 -1.0207438 12.670397 2.028463 1.221597 3.62146 0.2823122 5.0107636 -12.154217 6.655915 -1.5804563 -5.3050556 0.28340992 -1.349003 4.0714984 -4.974976 9.479542 5.1970844 4.1094956 -3.959225 1.60818 3.3234813 13.118059 2.495011 -2.4102411 -4.0639296 -1.7716727 11.14774 -8.4937 2.851258 2.2353473 8.803739 -3.0755672 -2.4820466 0.6049905 -2.0274024 1.035723 -0.7665981 3.0750957 4.5274005 -0.26069486 -6.6179175 -2.5875692 -6.9001274 6.588683 -2.820225 2.5193982 4.6564975 6.6047444 -5.316713 -0.79325557 -12.798144 -6.607611 -1.8710524 2.3071952 -9.896073 10.218176 6.7560596 10.554037 14.756038 -0.26797333 5.776011 2.072429 11.131075 -19.69339 10.292792 14.229863 -7.1187763 10.533181 10.37695 -7.1492968 -5.00714 2.335507 9.231197 -6.516298 2.973185 -0.73961323 12.47401 5.1166506 -1.9925121 0.19518355 3.8820207 5.1549196 8.986257 -16.462631 -4.437879 9.487263 -7.3852983 -1.8414843 -2.521071 -3.2996783 -11.901271 3.1312234 -0.77932423 -0.17403246 -1.6334587 9.235991 14.900876 -3.7439842 -11.597002 7.8790116 0.6044985 -4.9232225 10.446237 1.2625185 3.1299546 11.3048725 -2.99556 5.1872697 -1.8496941 8.816813 -0.599738 4.2340345 -1.3923104 4.258833 12.890031 3.2420502 -6.2701435 -4.550845 1.1529237 2.495469 -7.2511983 -0.64162743 8.171425 2.6339731 -5.78702 -2.8972902 4.464508 7.184201 3.0344965 11.150403 2.3694408 -3.2431023 5.0173345 7.4898524 9.109313 3.4111547 7.124807 2.7573388 2.3936956 2.9868293 1.6210097 -1.23328 3.9780579 -4.7947154 1.4021375 -7.214123 4.947608 -3.4953008 -2.4483845 4.218389 8.799466 -9.510723 5.9979467 -4.8092875 3.003224 -9.416973 5.712632 -4.949901 -4.1968966 10.938367 -6.450671 4.2179294 -16.52126 6.323505 -9.752516 -1.0289431 -4.3269286 6.282042 6.228949 2.055754 0.85359275 -5.54297 4.2835135 -1.2315707 8.869667 -4.2792907 -9.674696 -9.636413 -4.307754 -1.1511878 1.9660625 -3.4940002 -0.27525917 5.954484 -4.4044156 0.5075472 -5.328659 12.984192 10.028451 2.7126918 -1.1258669 2.2495897 4.495801 -7.396056 11.38546 -0.846355 -10.366047 -6.244011 6.3469763 -5.414368 -4.965274 -4.511275 1.679723 3.762029 10.597828 -3.6893194 9.499026 -2.3834653 -4.709782 -2.026153 -0.7618472 2.0331385 -2.1434474 13.768456 -0.31373167 3.9914796 8.275786 -5.4096303 -8.900205 9.035426 -3.6294808 4.540168 7.9070945 8.818351 1.2753778 -4.7768707 8.057301 8.295829 5.075655 1.4541508 5.195359 -1.96552 3.265358 -0.29955095 1.2517371 1.7354697 1.1228102 1.3888103	20-HDoHE is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid bearing an additional 20-hydroxy substituent. It has a role as a metabolite.
57339261	7.0211535 20.057562 3.6033227 -6.87444 4.1173134 -23.357628 -5.4197435 16.863983 7.7279387 15.646035 18.448914 -16.000751 -2.9058373 12.639885 7.1405897 -12.615806 8.876941 -2.495482 -33.900627 11.720051 -20.902626 -23.274794 -21.296654 -13.53323 -18.152588 7.8388553 3.906864 20.147236 -7.6713824 -18.227467 -1.1853131 -3.164068 2.2855392 16.791273 19.796692 8.811962 3.826828 18.610912 -1.7516626 4.2458553 -14.500088 2.1021967 -0.1569072 -11.284761 -17.082802 -0.49522895 8.770023 -1.5749964 -3.2626662 8.642519 23.660492 -3.8406744 15.320443 11.0396185 18.690575 -2.0986426 2.6259093 -2.5753264 -10.055841 -11.248083 9.066832 -11.689563 6.49789 13.317346 -4.677634 -2.1063242 10.700923 6.361307 4.933215 1.0158564 -0.7646399 6.8205366 -22.037552 5.8760777 0.108068235 0.6677943 -18.723042 10.261036 7.6613355 8.734891 -7.5169353 -11.745239 -0.9408976 8.6264 2.8611958 -3.2784405 12.90008 6.6263695 17.486856 -9.827271 -4.8794856 -0.5503244 6.081427 2.5980654 -9.419785 3.0185459 15.974604 0.86446786 3.30834 1.1369117 7.827744 2.8297281 -12.959267 -1.2545677 0.43876678 -2.1950274 0.7348367 -6.2920313 6.999502 21.967945 -20.63504 -3.9818788 -12.5954 -4.0768414 17.867205 -0.30858427 -2.4147072 -3.0750766 14.481355 14.673973 19.575174 -3.13905 -25.589891 -1.9364572 13.621628 -26.266872 30.981148 14.167585 -2.3683405 23.099695 13.682636 0.6719496 -17.983206 17.699568 27.0882 4.2709084 8.850416 1.4374164 27.548279 19.527756 -1.0463232 -7.3778296 2.057292 17.415218 27.116978 -22.969593 -5.6597805 25.790266 -22.909864 0.69038457 14.181725 -0.30508897 -27.013565 1.5939862 -4.39707 2.895578 19.916027 20.30445 22.30679 -13.387046 -13.111472 4.5671544 -20.609201 -12.374039 7.72568 -11.707348 29.57681 12.892911 -21.907627 -3.6521149 7.268912 13.644325 11.949674 -6.791811 0.7028257 -9.392673 21.147297 11.749422 2.2705243 -3.704747 1.2457483 0.7283937 -10.699585 -5.419331 11.081061 -0.5292455 -7.0939784 0.30789447 4.6244583 -0.71031 16.06069 12.905439 2.5564876 -3.3625274 -6.835705 3.5013306 4.8565636 -4.5711865 -3.3919654 -1.2090681 -10.247856 -12.777126 10.935129 21.45646 1.4622661 5.6403937 4.9732614 -4.2716045 14.89228 14.284242 3.1829998 4.3735647 -0.2711792 0.9837912 -0.086774774 10.409363 -3.8921797 7.269452 11.504775 0.4277985 -0.39776874 -12.03451 -10.552533 6.8458595 -16.098774 -13.566057 -1.9594783 -0.3592174 1.975497 -3.2928095 -0.765904 14.732028 -3.9833367 -9.193302 2.391107 2.0170121 19.166151 -6.3763666 -1.684364 -8.285717 6.3801985 0.4301155 -5.4356885 -5.8162427 10.979573 -3.7728176 3.9678867 -4.1500716 -4.904171 -4.4130754 15.624446 9.0140915 3.8989792 -0.20448844 -3.2461674 10.318583 6.5963726 -18.753445 -3.727551 -5.5128894 -2.6619003 -8.756556 -4.626978 -1.3112483 4.5535374 -4.409062 6.2248507 4.195999 9.943165 -6.4003863 1.3143448 6.239494 14.426024 2.2468796 23.976366 2.7222755 0.3453132 -9.924152 0.15192373 2.3650932 -1.97932 -8.008489 -8.979101 2.4387248 14.474949 -10.469978 -3.9398582 -5.7634773 11.043613 -4.562604 17.407263 0.5957242 18.818401 -4.9089355 2.4170945 -20.093674 -1.2212209 8.41997 5.117517 10.734063	[(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA; major species at pH 7.3. It is a conjugate base of a [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA.
5951	-0.69813937 1.8992214 -0.2827393 -1.9867967 -0.73716676 -3.1250188 0.047067165 1.1649547 -0.7020424 0.32056 1.2859656 -3.064069 -0.73725736 -0.49758893 -1.1998434 -0.5553055 -0.49127328 -0.6450144 -4.364881 2.1638324 -2.0259736 -2.459393 -1.3133626 -1.9682937 -0.597616 0.6133623 0.12841928 0.04992112 -0.8220369 -2.2038755 0.45242536 -1.0732569 0.71935827 1.7826709 1.7321757 1.7396806 -1.2285343 2.0919735 0.6510224 1.9637923 -1.2044252 0.24690169 -0.72090787 -0.63527864 -2.254603 0.73780644 -0.45578864 1.4624408 -1.3060396 2.4293325 1.2896663 0.6129892 -0.079029664 0.7822711 1.0558453 0.2769065 0.47108296 0.5847627 -0.2285837 -1.4955432 -0.5398103 -1.9458135 2.5402236 2.7598834 -2.2298565 1.5169667 1.6725317 1.1769122 -0.59564704 0.91803706 0.5651554 1.8143554 -1.595205 -0.46393827 -1.3796967 -0.64569795 -1.0486249 1.1009294 -0.11133135 1.8253015 -2.2930074 -1.3367774 -0.33668232 1.5269191 1.5758895 -1.2202507 0.23539796 1.8150686 2.143928 0.11496182 -0.4143005 -0.41033787 -0.72680724 1.3275867 -0.085315675 1.0572534 0.32070255 -0.057263628 -1.3547338 0.13427499 1.6090418 0.46656743 -1.3506263 -1.3490765 -0.4868932 -0.96582335 -0.65967476 1.3410949 -0.3292037 -0.13201888 -0.67995536 -1.0960989 -1.3458004 -0.5905105 0.8445034 -0.9792954 0.49062657 1.4532268 1.1348729 1.8322148 0.24789327 0.59593534 -2.9449134 -0.549801 0.17387417 -0.94312364 2.3242157 2.622626 -0.87952316 -0.35222512 2.0160537 0.98055243 -1.5536484 1.5745354 3.007099 0.29742816 -0.5283784 0.2870254 4.779321 -0.007521987 -0.9871838 0.38856778 0.71168137 1.6157316 4.247738 -3.26032 -1.8909018 2.73755 -1.5256739 1.1152767 1.3432536 -0.2564595 -2.448008 0.7437602 0.05335795 1.3948913 3.1991036 1.9533796 2.1261444 -0.6871249 -2.0597374 -0.21733141 -0.73427725 -1.4000293 0.40534455 -2.00985 4.5541024 0.964567 -0.8270656 0.57367474 0.08624101 1.3875997 1.4656848 -0.48051137 -0.63087606 -0.14959769 4.7818575 2.4349437 -2.3063579 -2.8186057 0.74423784 -1.5167005 -2.8708603 0.2930101 2.15093 1.2460608 -0.2083694 -0.6057973 1.5576562 0.7133297 2.5093145 2.1096582 1.093708 -1.2973963 -0.78072673 1.1055168 0.88648736 0.93029356 0.55800605 -1.0398984 -1.7896061 -0.49186912 0.8042365 1.221685 0.46621788 -0.53235304 0.8145285 -0.12287487 1.2002422 1.3124467 0.79061604 0.586697 -0.41236192 0.033039615 0.8267368 0.71883774 -1.7170111 0.1239892 2.450628 -0.45845306 -0.96261275 1.0155144 -1.2454486 2.3788722 -3.4063828 -0.20691708 -2.0733566 1.0458946 -1.80802 1.397055 0.39095497 1.9923829 -1.606379 -0.81759757 0.20543721 0.2458095 1.2875905 0.15853968 -1.2647676 -0.9968025 0.2137123 -0.36439705 0.107774734 0.09488936 0.95144063 -1.2084106 -0.9618391 -0.72031975 -1.0786574 0.48008245 2.110469 1.1838077 -0.98254895 0.8153149 -0.16574025 -0.31410956 1.7369413 -2.6370509 0.34879822 0.63684297 -0.6998774 -2.2264202 0.4329701 -0.0327265 0.8692164 -0.12159489 2.3561335 0.47599393 1.7331648 -1.3798708 -0.9646734 0.5678923 0.6196351 0.9480485 2.5060387 1.141215 -0.6248269 -1.0018305 -0.39874953 -0.6712023 -1.8148705 -0.62920773 0.41023165 0.15050703 2.6064937 -1.6626592 0.46242464 0.6134385 1.8747554 -0.007543236 3.1373367 -1.7189373 2.2949045 -1.4722239 -0.4589092 -2.8560028 -0.20715758 -0.085982755 1.9711452 1.4087682	L-serine is the L-enantiomer of serine. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a serine family amino acid, a proteinogenic amino acid, a L-alpha-amino acid and a serine. It is a conjugate base of a L-serinium. It is a conjugate acid of a L-serinate. It is an enantiomer of a D-serine. It is a tautomer of a L-serine zwitterion.
9815216	-0.7599134 2.3411148 -0.52134186 -1.318424 0.013271101 -3.5299976 -2.8053513 1.5422893 -1.4424102 1.8203335 3.0576599 -2.6053746 1.0671034 1.8345966 1.2683238 -1.8602734 0.60173684 0.35454643 -4.064656 2.039113 -1.9877272 -0.6393684 -0.8150053 -3.4614434 0.63064194 -0.7319986 -1.0166315 2.7986703 -1.601992 -3.1959705 -1.0797024 -2.1489854 1.7020051 1.6574548 0.19916366 1.5033618 1.0004694 1.9326305 1.4099653 1.5227873 -1.7060792 1.3906577 0.22150314 -1.2617383 -0.5604291 -1.0137695 3.9721067 -2.7082472 -2.7098527 -0.097441375 5.504856 -0.11097413 2.0958166 2.672355 0.2593117 -0.79972136 -1.8554338 -2.9290287 -2.4822037 0.11636827 0.40356416 -0.44386113 -1.3598857 -0.24583805 -0.73840123 2.2479517 0.021351814 -0.3359644 -1.047661 1.8388405 0.7695775 0.7841487 -1.7448444 -0.045185596 -3.0641162 -0.90895283 -2.839069 0.0022142082 2.806709 3.4220114 1.0068088 -2.7450128 -0.6593836 0.3804974 -1.5267787 -1.7510265 -0.12591887 0.3337049 1.8486679 1.1420356 -1.37559 -3.0432253 -1.0691588 1.3100562 -0.074052766 0.15204908 2.1748664 -1.4182376 -3.746618 -0.11816664 0.2818845 -1.440873 -2.5209212 -0.69251955 0.7004298 0.23659578 0.6770215 -2.6308348 0.8355539 1.5993607 -1.2005289 -1.0102816 -1.6060913 -1.4725432 3.6743991 -0.40574333 2.6779184 -0.34097654 0.7918215 1.8732758 1.4886514 -2.7237792 -1.7671442 -1.32086 3.2950757 -2.2175124 3.0233526 2.6067684 0.8099864 1.0363705 2.0196075 0.42096418 -3.2869158 0.75854015 1.5994133 1.501915 -0.65478873 -3.170446 1.0787885 1.5924199 -0.8046769 -0.00073486567 1.2992935 1.2351159 5.073575 -2.4313757 -0.6154177 1.569264 -2.3605063 0.6159472 3.0939744 -2.5919104 -4.3017178 0.021235034 0.48967823 0.3831718 1.1126406 -0.46927708 -0.3160951 -1.3081121 -0.29261276 0.020548638 -0.5463929 -0.34155512 3.3012128 -3.0949368 5.002519 2.0231814 -2.3695164 -1.6412817 -0.11016114 -0.7907495 3.1943521 -0.67321885 2.050516 -1.5673485 2.7146816 -0.029792577 -1.6573687 -1.3309809 3.774874 0.5347843 -2.0114136 -1.9353093 0.7151028 -0.34035435 -5.370156 1.3163571 0.34489828 0.37565613 5.4234657 -0.347375 -0.8675361 -0.08277053 -3.9439578 -1.1336162 2.5433822 0.19723955 0.4199155 -1.266459 -1.0943056 -4.87219 0.92609894 2.4861126 0.7570651 0.13598298 1.3787261 -0.56563306 4.340944 2.4366202 -2.5005665 3.989114 1.0086185 0.55511963 3.257669 1.1791121 -2.740835 2.0653048 1.0868965 -1.159576 2.0110986 -3.9950862 -3.537984 -1.5155859 -3.4368083 0.324911 3.4524262 -1.844709 0.91223246 -0.66010404 0.7784362 5.9150977 -0.04202723 -1.0359366 -0.6214446 0.31566218 -2.0048587 -0.5050822 0.18409356 -0.15510929 1.9046581 -3.154505 -1.4448375 -0.037640065 -1.1504964 -2.3614504 3.0749135 1.1509492 -3.0635822 1.6490332 0.7580978 3.6959586 3.2129247 0.693843 -2.3469207 0.93273556 1.8516484 -2.72355 1.3723471 -3.5425036 -0.27331936 -1.2147526 -2.2799728 -0.2199215 -2.9787383 -1.0581481 -0.89037365 1.9077084 1.4233605 1.2215419 1.6058611 -0.43143058 1.8817412 6.661618 5.1566033 -3.0911746 3.2768884 4.1255794 -0.36303234 0.15875873 -3.9435468 -4.517574 -4.100852 2.6779995 2.2330675 -1.6148239 2.097614 -0.30885464 1.0401682 -0.02707468 3.7612708 1.6267598 3.183002 -1.7258717 1.3215994 -2.2360864 -0.18548077 1.043843 2.857821 2.4203782	4-diazoniobenzoate is the aromatic diazonium ion that is diazotised 4-aminobenzoic acid. It has a role as a hapten. It derives from a benzoate.
123963	-2.252575 3.7169304 -1.3180388 -2.3273044 -0.091648385 -4.266724 -5.176713 3.1681578 -1.8235263 2.181716 3.5593624 -4.9186816 -0.1940696 6.9747 1.4378669 -2.6465957 2.881278 1.1118058 -5.537929 3.741777 -3.287107 0.1655601 -2.3332362 -3.5102518 -0.17105404 -1.6518693 -0.19872367 4.3484044 -2.1573768 -4.0605335 -0.868513 -1.8303826 1.4923705 1.9160867 -0.07909634 3.0891938 3.6632068 0.43057057 -1.0959762 0.12171261 -1.684142 1.6458279 2.374508 -1.6509453 -3.2211914 -0.7865539 5.4079676 -2.13027 0.634407 0.67815787 4.67834 -0.28835207 1.7904094 1.0693054 -3.4303136 -1.5203391 -2.2377117 -4.0122333 -4.5294433 -1.2180743 0.3809985 -0.58290374 0.18926978 1.7503968 -0.7429204 1.3544223 -1.4071594 0.974425 -1.4941363 2.2531466 0.022656947 1.1724181 -0.6266062 0.4500153 -1.2588656 -1.3717114 -1.826326 4.4126415 3.4972126 4.4625864 1.8154805 -2.5430107 1.7720798 1.3919117 -2.051565 -0.7636053 3.1319342 -1.378112 5.9544406 -2.853861 -1.7494702 -3.7530174 1.0714104 0.08259946 -0.2841215 2.215326 -0.6288974 0.97007495 -4.267784 0.5987277 -2.5106263 -1.740905 -3.8536818 -0.033237323 1.8704472 0.5546483 1.9722388 -1.9100878 -0.18029541 1.9103637 -0.24255778 -3.1364322 -2.698759 -3.6019154 5.0569224 -2.9962935 1.9766173 1.2929536 1.2147512 3.6846929 0.39864746 -1.0079986 -3.9043083 0.42151278 4.2311974 -3.58255 3.6159034 3.5234933 1.6592512 1.692492 3.6616337 0.9302082 -5.645033 1.6773913 5.584532 2.1673052 0.31011608 -2.0436072 1.6230425 4.548706 -1.6922574 0.5632937 0.955501 2.2127144 7.8815165 -3.3999608 -2.2179549 3.2633553 -4.0674458 1.1176562 7.4537225 -4.3940644 -8.892993 0.6431289 -1.7983823 -0.8143555 2.3749666 1.2027512 1.9751481 -4.6056805 -1.0838375 -0.5574363 -6.1192694 -1.9443046 2.7081733 -3.4556048 8.914022 2.0875144 -3.1199365 -2.6935332 0.18846223 -1.3398778 6.1600876 -0.49793988 1.8986592 -3.199524 2.8627605 1.6328464 -3.8438697 0.82102334 5.001343 -0.30051655 -3.2124639 -1.1465433 2.9353976 -1.4764868 -3.7806187 3.6819549 -1.8421631 0.069900654 6.1398997 -1.6365261 -0.5029415 -1.3464688 -2.993251 -0.34814304 0.9557563 -0.93079925 -0.46391553 0.8152634 2.1705456 -6.5232296 0.368353 1.853528 0.38006893 2.1580203 2.1379492 -3.0511553 4.678374 2.654327 1.3787582 4.584794 1.4620769 3.1826675 1.8974409 0.99467224 -1.3887495 2.6721802 -1.8465691 -2.684312 2.0845938 -7.5332975 -4.1679025 -2.4589078 -4.994209 0.09117588 3.6747782 -2.338628 0.037857108 -3.1101327 0.91505516 5.201029 1.8067361 -0.68810606 -1.7226074 -1.3117758 -1.5397027 0.5852779 0.64869773 -0.25030094 -0.5632748 -5.555267 -4.196161 0.11363873 0.36427915 -1.5298903 2.6098316 0.49551243 -4.1685834 1.3927076 3.2338386 5.6893067 3.7747154 -1.2513415 -3.604221 -0.3986536 2.183999 -3.0273173 -0.472944 -3.987353 -0.962505 -2.0986888 -4.8207693 1.9274982 -4.604884 -1.1501505 -1.5973148 1.3923937 0.58011556 3.465156 2.4349926 -2.3220422 0.2404024 5.3993855 7.297109 -2.6309855 2.0888102 2.8080556 -1.644295 -1.1659167 -5.503559 -3.3547451 -4.4939656 4.1189036 3.2167847 -2.01244 1.847078 -0.24995038 2.5499687 0.56154525 0.83956796 0.519601 6.174819 -2.7471473 1.3939996 -3.848065 0.29139805 1.0980946 0.8147546 3.0704248	3-hydroxymethylantipyrine is a pyrazolone that is antipyrine in which one of the hydrogens of the 5-methyl group is substituted by a hydroxymethyl group. It is a metabolite of the analgesic drug, antipyrene. It has a role as a drug metabolite and a human urinary metabolite. It derives from an antipyrine.
5375268	-1.2811098 3.206434 -0.05552543 -1.2649305 -0.9238852 -5.124975 -5.55295 -0.57020503 -3.5573924 2.7997644 8.771295 -5.828054 2.7365108 8.117521 4.250875 -1.5793763 3.4945905 1.3253751 -8.176558 5.0555687 -0.9484335 -1.4184291 1.1461811 -4.079289 -2.8324525 -0.8852712 0.79670787 7.8889704 -1.4953183 -2.2434363 1.4231399 -1.1790447 1.5289927 2.8368118 3.5728016 3.956411 1.6086851 1.039869 1.4865221 -0.71233505 0.43566734 1.6736853 -0.86010236 -3.7160108 2.1184273 -2.633442 4.219773 -4.0686755 0.65046245 0.56694615 4.639113 -0.55963236 1.3806467 1.6419649 -0.9906165 0.50290966 -3.52406 -1.5162094 -1.0390621 -1.3315893 -1.8840512 0.100026 -3.0889587 3.296265 0.29306364 -0.77527094 0.8310829 -0.048047096 1.997549 -1.7391592 2.4117188 -0.329704 -1.3698025 1.3156192 -1.6652721 -1.1309474 -5.8723817 6.8644066 4.353476 6.09756 -0.32031927 -2.5240693 -0.19135958 1.1995995 0.57591516 -1.3797387 -4.2125726 -3.741309 6.2921286 -2.092865 -1.2905365 -2.19586 2.673519 0.12646163 1.3535106 0.6143289 1.2835652 -0.42380738 -2.0364957 -0.29407293 0.61761755 -3.9167724 -3.2434242 -1.8773825 -0.12094196 3.1539934 0.15474838 -5.2792068 2.7979047 1.1562865 -2.4125128 -1.7769113 -4.9642777 -2.519269 3.1580694 -0.90051234 0.5322116 2.7981925 0.8527477 2.7497394 3.8929014 -0.91320544 0.8141489 -0.10344508 5.279916 -7.5033927 4.627897 3.1992958 -3.1518338 1.4949632 1.8854012 -0.078060076 -5.177758 0.87570804 3.770904 1.8932335 -0.56870013 -2.4964938 2.4362805 4.7304087 -1.6961913 0.44386393 -0.83401513 1.1757635 5.219973 -6.073349 -2.1995375 1.2250146 -2.4487855 0.32543713 3.1050665 -1.9108887 -7.1865892 2.0364778 0.27697593 1.6786742 0.9933258 -0.28443593 3.4443479 -3.8487923 -4.06597 1.9061387 0.19508179 -1.2275488 7.0376673 -0.9375938 3.737958 5.577137 -2.2254364 -1.6000665 1.2228609 3.3341405 2.0421662 0.0053295344 1.2050655 -0.22171411 3.4648254 0.92099905 -3.2691302 -0.15794945 3.3915694 -0.533751 -4.2907825 -2.6548162 1.9886951 -1.4437505 -4.9780817 0.72283745 -0.48681283 0.38508373 1.9674047 -0.43965417 2.6066806 -1.1123818 -0.25746155 1.5923759 3.6536427 -2.29389 2.044407 0.6754905 2.3398933 -1.5804056 1.5807122 1.1838318 1.0126963 0.2134968 -0.8273071 -1.3092128 4.0139213 1.0180595 -1.7469664 3.5309756 2.526226 -1.7549442 3.2144163 -1.1537906 0.61866057 1.0998718 0.59994614 -1.4850067 2.542714 -1.929597 -4.733624 -0.092017904 -3.2179952 0.5217423 2.7855983 -1.1131488 -0.010533199 -0.9787617 1.9888638 6.3202024 0.7950621 -2.4760046 -0.762682 -0.5576323 -2.4610093 -1.267233 -1.727683 -2.4049447 -1.4221237 -1.9625189 -0.16725925 -1.3805487 -0.24385051 1.1717472 0.008285988 0.44987372 -2.2871258 2.327043 -0.43248546 2.9751222 3.8881147 -0.15038538 -1.6479511 -1.6527998 1.7148846 -2.0119336 -0.46757248 -3.2209249 -0.7802288 -4.1156883 -3.7636218 0.70969975 -3.6163945 1.1450137 0.7104788 0.85942763 0.7402034 2.269621 0.12825446 -3.4423888 0.77000684 3.7343616 3.35292 -0.8153414 2.8064728 4.7321353 2.8645256 -0.77407426 -7.278085 -1.395781 -5.6923056 4.6928964 3.807257 -0.8450874 3.806315 -0.17948452 3.2380679 1.3684728 0.27163184 1.4882443 3.6704001 -1.3256097 1.4857135 -0.61012024 -1.1762453 0.08642897 1.80835 4.0425906	3,4-dimethoxy cinnamaldehyde is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by methoxy groups at positions 3' and 4' respectively. It is a member of cinnamaldehydes and a dimethoxybenzene. It derives from an (E)-cinnamaldehyde.
86289658	5.1920695 8.281578 1.6384647 -6.6823754 -1.9587833 -6.060174 -6.2057767 3.014752 -9.422629 6.7179837 11.132534 -6.754119 4.153538 1.6283062 0.93838656 -4.945354 4.2807913 4.784806 -11.485583 2.7740724 -3.2075803 -3.7400851 -0.7377772 -9.6192045 -5.242448 5.397269 4.229172 10.821983 -5.24934 -6.800494 -1.0207556 -5.6439834 -3.5555854 5.1091413 12.562246 7.0544343 -0.10885827 7.9937725 -0.7788322 6.228634 1.2190742 -8.323424 -0.64308727 -0.5349796 -8.098564 3.8417056 -0.84656286 1.3966459 -2.952876 2.8401668 8.07438 5.4044733 6.3291087 6.147027 1.8666455 -4.8088055 -0.6840641 0.18741547 0.9607321 -4.2143946 0.74563134 -8.832183 -0.54558724 10.332038 3.2525349 1.1676941 2.368003 -1.0665218 4.6158767 -8.732661 5.1460514 -1.2531642 -5.6603827 1.0091238 -2.7211518 2.819233 -3.870802 6.954129 3.2525432 3.0857143 -4.5089464 -0.18614803 2.1452858 9.644731 1.7487752 -1.8042129 -2.0112798 0.3213341 9.334012 -6.0427465 2.4495215 3.5706239 6.5609527 -2.3214262 -1.9334164 0.89165026 -0.9111451 0.39759156 0.7320836 3.617626 4.7071724 1.0109881 -5.622066 -2.42951 -6.981551 5.9017344 -1.7160972 1.4734879 4.0048947 6.4742303 -5.282859 0.64747804 -10.642757 -4.3824606 -0.61606544 0.91821456 -6.314374 6.5944786 6.308861 9.156518 13.322104 0.06463658 2.2973917 1.0629922 7.106787 -16.133265 8.365364 11.883695 -4.2184796 7.8009906 9.853179 -6.2908373 -4.342353 2.2782285 7.393803 -4.9522233 2.8894157 -0.1400348 12.107472 2.7333999 -2.5651655 0.62847966 2.932179 5.569639 8.463462 -14.180493 -3.4476626 8.294455 -6.1453714 -0.8359295 -1.3916334 -1.8344445 -9.672153 2.5864105 -1.2109036 -0.13850038 0.41811675 8.318552 12.705984 -1.9571857 -10.534136 6.6186624 -0.4831304 -5.612882 8.744383 -0.12228886 2.7709694 9.271355 -3.3338678 5.556458 -0.45597267 8.665163 -1.2592622 3.1301365 -1.5964425 2.3913226 11.368499 3.5752294 -6.131485 -7.0464582 2.31984 2.3291178 -6.2575703 0.08622995 6.5904713 2.7573802 -4.5721292 -1.2757955 4.075177 7.355123 2.9308445 11.4602375 0.36401075 -2.3716078 2.152733 5.471629 6.0344644 3.8181486 5.6566286 1.6717287 -0.28250998 1.7485499 1.8655362 0.4441228 2.8253608 -4.885126 1.2105695 -4.4250116 3.9314387 -1.6694608 -2.9406796 2.2413993 6.5209928 -8.245923 3.9191983 -3.9747398 -0.26962858 -6.9124246 5.568947 -3.6724555 -3.0714517 8.243766 -5.23304 3.982049 -15.223196 3.996315 -6.9128814 -0.8232944 -4.6571984 5.467117 3.5623388 1.9168751 -0.72641045 -4.7411385 3.799295 -1.5518808 8.259302 -3.7385058 -6.444775 -6.2018995 -2.473993 -1.6207205 1.7726518 -3.798768 1.520968 4.8715005 -2.504645 0.5345674 -4.487429 9.778772 8.280153 1.7797416 -0.61127126 2.71407 2.9775577 -5.4125886 9.550558 -2.1683416 -8.16183 -5.4208746 5.3518033 -5.1435623 -3.2092843 -4.0495625 2.6356168 3.700005 6.9384046 -3.6801074 8.385441 -2.4197938 -4.307841 -2.2057064 1.0901654 2.749195 -0.5233398 10.99378 0.23786113 2.0793977 6.258342 -4.5273647 -7.4434733 5.4337626 -4.0002165 1.7412465 7.8396873 6.434876 1.1826699 -3.4235764 6.796879 6.6295314 6.5707555 2.8449025 4.9303246 -1.6515675 2.2950995 -2.521742 1.619016 1.721149 2.6505368 2.0812967	(5Z,8Z,11Z,13E)-15-HETE(1-) is an icosanoid anion that is the conjugate base of 15-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,13E)-15-HETE.
145944418	-2.3044767 9.116659 -5.310214 -6.2021494 -7.3990626 -14.479771 -7.7707524 2.1887677 1.846919 4.4262495 16.103025 -14.51849 0.5483548 17.879261 7.9885697 -1.390993 12.662705 0.6620228 -24.5538 5.5835404 -4.4456787 -14.706434 -0.5614766 -6.766937 -0.068136096 -3.4347653 -0.9294132 21.509928 -4.414771 -8.918525 0.7823759 -4.817017 2.788804 9.419842 8.137244 7.4065075 -2.9433775 6.494042 -0.5661154 -1.4488403 -3.5817041 4.339018 1.6944182 -18.121733 0.3536942 -3.9072797 12.165859 -6.354854 1.6703057 10.129375 13.237008 -3.7285764 6.2163653 8.5723095 -0.648304 7.1944003 -10.526236 -3.9596536 -7.4368258 -3.8138776 -3.0935695 -4.3826737 -5.2852416 10.111193 -8.176517 0.1190137 7.689034 10.289309 -3.8886929 6.509405 2.1725347 2.8561616 -8.425304 0.08347514 -1.9347208 -6.791699 -13.051443 17.904787 17.042938 17.985502 -2.3032012 -6.3685374 -3.846735 5.9972014 1.5320101 -6.4111977 0.51961505 -6.829974 19.605124 -8.630508 -1.4451835 -8.001265 -6.1092863 1.6620104 -2.2415 8.306667 5.777892 3.8596635 -8.781575 -0.3767392 2.8574817 -17.789259 -16.189512 -2.671465 8.983174 0.8247766 -5.2888217 -10.088326 -0.88787764 2.62301 -9.663974 -3.4163113 -3.4148824 -3.6729 16.351475 -5.90259 1.200115 -1.9944034 6.081355 15.544298 5.7927513 1.8206382 -7.5861907 -2.8042693 15.437532 -15.918187 15.0645 12.339044 -5.7451353 7.8654904 7.121939 2.3562806 -20.638975 2.6185129 21.597088 11.14658 -0.7225444 -2.881966 13.21465 19.197298 -9.466987 -5.942276 -8.928023 7.4451895 12.868276 -15.397407 -8.839846 2.9195588 -11.930123 -1.5724266 9.727921 -5.3215375 -30.26712 5.542564 -1.2944903 0.80953664 11.190882 3.235487 0.4162408 -14.747916 -7.0994678 3.614026 -5.719591 -8.363453 5.47849 -7.041208 22.28679 10.441067 -10.789771 -9.408636 -1.1402538 8.626442 8.495232 -2.0242705 -2.8396769 -5.2285404 8.179273 7.1118445 -7.9966855 2.471637 4.2270007 -2.249996 -18.750206 -3.818178 5.24363 -4.3444505 -15.821728 10.987818 -1.2122644 3.1446385 10.193786 6.655434 4.0346537 -2.8231416 -6.695056 -5.3037205 12.787518 -3.4078333 -1.6454579 1.2929074 4.645754 -12.763325 6.0784755 10.863501 3.1010349 3.2425294 3.9142532 -2.4542446 11.825741 6.340629 -2.350464 8.535405 -2.756084 -4.4767847 7.4139442 3.1281743 0.36276382 5.9014907 1.1432266 0.38595116 2.3537912 -12.006137 -9.2935 -1.1849017 -10.544165 -3.425056 8.608627 -3.2036383 2.692931 -3.9362395 10.8132 15.104506 1.7381985 -5.232469 -2.2519863 1.7360169 -1.3108255 -1.9961399 -1.4176878 -10.450317 -2.600646 -7.610792 -10.162483 0.79486203 0.18077937 -5.77545 4.7488933 4.4147224 -4.677481 -1.8702935 5.1429315 8.357809 2.739375 1.6654176 -5.5174294 -0.35237038 7.338285 -8.302278 6.1814427 -4.9524636 -2.4918113 -10.824568 -8.297697 5.655694 -10.554967 2.0621815 1.7097704 2.6981943 4.7017827 2.5326116 8.731511 -7.4600797 -0.8492423 24.784727 16.991127 -2.0240026 7.4122458 8.43491 1.6934435 -5.8152895 -22.997364 -11.762296 -10.1149645 12.224588 9.689539 -10.78128 0.3340875 -2.1899056 16.597569 4.4842715 5.8392005 0.12169431 19.488758 -4.7540345 -0.21721914 -17.843653 4.2402773 -3.173843 6.7511535 10.641232	Julichrome Q6-6(1-) is a phenolate anion resulting from the deprotonation of the hydroxy group on the middle ring of one of the two dihydroanthracene groups of julichrome Q6-6. The major species at pH 7.3. It is a conjugate base of a julichrome Q6-6.
70680350	8.44305 19.986921 6.2940545 -11.853943 6.9534087 -25.689266 -4.613907 18.833847 2.9894812 14.043989 18.027542 -18.793932 -2.072176 5.920042 4.0152645 -12.908442 2.7844021 1.0683486 -33.801403 10.600739 -24.795898 -19.373962 -18.91607 -22.859695 -17.737532 11.682255 4.4114475 21.499374 -11.244423 -17.096004 -0.23500001 -5.26 1.3129715 18.398586 22.185226 10.887525 0.30213767 25.407057 -2.8162541 9.16812 -14.467322 -5.9993973 -4.1042795 -9.331499 -23.163832 0.24334428 6.8979254 1.3912787 -3.906361 11.047234 25.642012 0.3669382 16.35917 13.241705 20.665255 -9.671461 4.545564 -3.3797023 -8.894592 -13.611064 4.058953 -18.11528 9.930998 19.644371 0.34461582 -0.3851488 7.8372355 1.7655591 6.2285933 0.17405888 -0.24775939 7.4043465 -22.07507 9.799898 -3.643664 1.705165 -18.708563 9.926322 6.797721 7.289542 -12.060873 -11.121061 -1.9446678 10.761264 3.973628 -3.0893269 14.715767 10.145831 22.321201 -11.391973 -3.6931767 3.0961835 8.825813 1.8594675 -7.5936594 0.7148018 14.988369 -0.95437944 7.556044 8.580285 12.234728 11.067268 -12.565975 -1.3800976 -7.5983825 -0.4158691 1.1877425 -1.0986409 9.719132 26.090824 -20.668583 -1.9507709 -16.243755 -2.6950617 15.5175085 -0.541297 -2.5319068 1.6827412 16.448269 18.384531 24.912737 0.040877268 -28.508844 0.06945478 12.322557 -30.594448 31.4499 21.457724 -0.6806487 22.248375 20.2146 -5.0809793 -19.018368 19.576754 26.204506 -0.07666293 10.49847 1.9505849 33.288128 13.414833 -5.1618733 -5.6448245 3.8110306 19.262192 31.68694 -30.495874 -7.2806807 31.179876 -26.108889 2.9615784 15.972814 0.5584526 -26.006794 3.71937 -8.128738 5.6117034 19.740734 25.402214 29.013468 -10.278482 -17.480349 4.0179453 -22.985506 -15.561395 12.506411 -11.019841 28.687735 16.57975 -20.166336 2.4249752 8.24853 16.939339 9.250839 -6.543902 -0.3025661 -9.038926 29.392616 12.848586 -7.4205723 -14.840628 3.28284 0.36336946 -8.754279 -2.1387339 15.379232 3.3918536 -4.2686367 -1.4196639 6.4114795 6.3782005 15.789434 19.832033 -0.34644383 -4.0906763 -8.317173 4.1604657 2.4008226 1.2381055 0.21229135 -0.7320093 -13.181823 -11.032693 12.865287 19.882265 3.232915 -1.1364836 3.9738598 -2.4579947 13.35906 13.1478 0.29655436 1.2365265 1.5716659 -1.7112817 -1.4761437 9.830527 -8.531099 7.052786 17.456335 -1.9131532 -4.4273863 -5.98632 -11.766476 8.76541 -26.601013 -9.445522 -5.9554806 0.24790324 -3.7933345 3.234245 -1.8045082 14.343294 -9.854792 -9.281374 3.1276293 1.634287 24.107866 -4.4226227 -3.0308456 -3.1997273 5.9471684 -1.2847089 0.9488647 -8.59618 14.767746 1.2673503 4.6001005 -7.4876137 -5.7747602 2.428498 16.869131 6.574408 5.1606765 1.486126 -2.413615 6.470342 7.6158495 -22.554865 -8.576413 -5.8007016 -0.021855995 -10.763667 -2.868995 -4.853728 10.299735 -3.423928 5.498429 -0.076876 13.6144705 -7.9531507 -3.2454202 3.1686022 14.5382805 1.0929759 22.731918 10.302331 -1.8151124 -14.690638 4.104399 0.29132903 -1.4935721 -7.682751 -11.187014 -0.9351743 18.60947 -6.2681007 -0.52703464 -7.2662725 11.289361 -1.5148225 21.806229 2.8428822 17.511301 -7.130555 5.005973 -21.46067 -0.24537987 8.636068 7.9729924 10.646445	Isoheptadecanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isoheptadecanoyl-CoA. Major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an isoheptadecanoyl-CoA.
46907872	4.1047163 8.974184 2.8994255 -8.782106 5.064692 -10.22423 -3.0691612 8.511678 -4.773236 4.7325783 10.184261 -10.734204 2.1206589 -0.23948154 -1.5580196 -7.9146614 -1.2008466 6.571143 -17.511023 2.0108628 -7.813709 -8.345483 -1.543917 -14.555862 -7.269508 9.377155 -0.4333015 13.805778 -8.943089 -11.663299 -0.82678807 -8.033918 -2.1473048 8.689641 10.64226 9.20423 -5.252047 21.789099 -1.1344374 9.839068 -6.5592422 -7.7186155 -3.1627781 -6.518664 -17.12918 1.2816164 0.7370045 3.0082052 -1.4839058 5.9434443 13.220484 2.3782759 9.633173 5.984851 10.614319 -9.74296 2.0005786 -2.6596398 -3.0373824 -6.3417697 -0.82982373 -14.911856 4.4665737 16.220253 4.094881 2.9694078 2.2043846 -2.8942761 8.751252 -2.9907265 0.13542926 2.6668231 -9.505959 8.743372 -2.4497118 1.1689731 -8.68925 7.7395983 2.533239 6.3223233 -8.356089 -4.07189 -1.5858929 7.6687765 2.4192026 -0.97487015 6.9923587 8.206435 17.254465 -6.9171567 -0.091768704 7.540984 8.91323 -0.74908435 -2.7047942 0.9742959 8.160736 -1.9980505 8.218931 8.32191 8.579282 5.8662534 -6.2003994 -2.2792168 -15.86536 4.0910053 1.6375579 -4.438069 5.6643543 15.94423 -8.618748 3.475351 -14.103169 -1.6842294 5.440182 5.425124 -2.2811353 4.5685325 7.2622747 10.696528 16.733713 2.4148042 -12.254648 -0.9651576 5.688255 -25.945229 15.885047 18.740396 2.434751 12.2718115 15.070003 -8.577207 -8.210285 7.503856 12.002379 0.47286493 6.6710863 4.4414415 22.662403 2.569942 -9.008727 1.7451208 -0.653926 7.1013236 19.47314 -22.138084 -3.9909034 17.980804 -12.77075 2.7459087 7.147562 1.0140188 -15.140181 2.2115905 -7.010976 7.46394 9.781786 17.325935 23.730694 -2.899965 -16.080576 5.7670813 -10.479622 -11.0153885 11.5359 -3.0915055 11.448393 14.357967 -9.560194 11.082492 10.8972645 15.25288 0.42520177 2.813189 -3.2823346 -2.0184307 25.092056 8.430278 -13.95716 -17.36563 3.25424 1.764718 -9.333589 -1.9796401 10.446819 6.2952647 -6.19644 3.6107745 5.1456695 10.642281 8.655474 21.037014 -1.161359 -2.6329577 -1.8922212 -0.18092975 3.4898913 10.1859 4.3279324 1.7982484 -13.587119 -2.600749 5.249948 6.975568 4.785452 -6.0064125 2.0628538 0.8904548 3.0579975 5.499665 -6.363449 -2.0097713 4.091527 -11.119161 -1.1897597 1.0783396 -8.959413 0.062102735 17.187958 -2.8288496 -4.7933517 8.813303 -9.567065 6.7282043 -24.037487 -0.49234647 -7.614342 2.4437227 -6.657106 7.651846 4.5838275 6.3405046 -8.7063675 -9.958071 3.9050505 2.1542947 18.235178 -0.95577955 -8.870495 0.04916732 0.10600872 -1.0867621 4.352412 -5.5349708 6.550369 0.89737684 2.3681679 -1.528176 -3.6184022 8.290576 7.486189 2.297635 -0.45487678 0.2864649 1.6993098 -2.0165317 8.415774 -11.014947 -7.765599 -6.8839345 5.259095 -9.53272 0.27375934 -8.008469 12.181307 -0.57050025 0.83533615 -8.157038 9.828949 -6.5707083 -7.863616 -1.6929219 8.072709 3.717874 6.907011 16.627264 -5.497488 -10.068138 7.345861 -5.1680202 -4.1732492 -3.1637673 -5.611261 -2.7679584 11.824201 3.578794 4.954285 -4.4634743 8.035918 3.7072837 15.451773 4.0223136 10.399798 -3.909941 7.9667487 -12.317797 1.4677176 3.194117 8.231061 9.670498	2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and glutaroyl groups at positions 1 and 2 respectively. It is a conjugate acid of a 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine(1-).
71581132	12.2454605 25.595716 8.965183 -15.562462 6.7159414 -28.988888 -9.644116 20.149393 -5.265818 20.674217 29.131744 -21.822147 3.025016 5.2887173 5.818187 -15.240159 7.91767 8.222126 -42.17585 11.847866 -23.249304 -20.690233 -17.018604 -30.651285 -20.975218 16.961252 6.0873775 30.024906 -15.019787 -21.63214 -0.88609254 -9.945863 -1.0162694 20.34719 31.734169 17.14038 0.5857694 34.32408 -1.927291 14.2474575 -12.673112 -14.368508 -5.4604297 -9.825601 -28.488443 3.9596708 6.309787 2.298558 -7.289188 13.397706 32.41504 5.78638 22.70466 17.970478 22.63546 -14.858633 2.242363 -2.5254014 -7.3663626 -16.085642 4.8600497 -24.815325 7.325416 28.486336 3.8192658 0.41876793 7.930233 0.69731146 11.058633 -7.955515 4.0998735 3.5209653 -23.959812 12.123724 -3.750076 5.610076 -20.958027 16.513874 10.597927 8.214637 -15.284895 -11.472559 1.2680053 19.815794 5.6691675 -3.0083704 12.55504 9.738124 29.57986 -18.739023 -0.707781 6.4728365 16.928955 -0.18719561 -9.622044 -1.8212303 15.142383 -1.7719687 10.067421 11.67123 15.693042 12.433347 -17.208355 -2.6284697 -15.026895 4.5525804 1.727807 -1.1806705 14.88683 32.2582 -24.101564 0.7091185 -25.43099 -6.7252316 14.977837 2.0954628 -9.6567545 8.117225 22.127886 25.474472 37.344288 -0.74880725 -24.621609 -0.72495174 21.178047 -46.402092 38.37269 31.845167 -5.018109 32.34228 27.02113 -11.839 -21.910244 22.26891 33.809975 -3.3729844 13.918279 1.019194 41.390965 17.857357 -6.4682665 -5.0247407 6.746856 22.472282 38.31666 -41.99695 -10.164889 39.562675 -31.922356 2.1809597 15.597514 0.053496644 -32.38044 4.103053 -11.04753 8.831082 19.935904 31.693407 41.02906 -13.119351 -26.89532 9.110054 -23.722273 -18.892204 21.376518 -9.754436 29.209152 25.48352 -23.177574 8.131321 9.163436 21.82038 9.605818 -3.6221664 0.28930727 -5.0675154 39.403267 13.833267 -11.998967 -17.34946 3.1588392 2.7587633 -12.765473 -3.0016828 21.468412 5.215688 -7.781657 -4.1486955 9.866491 10.58854 16.589418 28.085705 0.91791797 -4.606672 -6.3506074 9.834648 7.8252325 4.343729 5.129121 1.340734 -14.516115 -9.9447365 14.748372 17.863111 6.8532686 -5.864604 3.8945246 -6.418273 14.963965 10.915889 -4.065204 4.2304173 9.782322 -10.29222 2.6784565 6.0231595 -7.2744055 -0.5072092 22.455345 -6.055934 -7.628983 4.8715205 -17.162374 12.124787 -39.483128 -4.0559473 -13.091035 -2.2398942 -6.9606457 6.6840467 2.663158 15.141448 -10.034751 -13.542355 4.1371493 2.234815 32.77008 -7.171058 -10.793785 -8.244156 5.0931315 -3.3948932 1.6068718 -10.171838 13.603967 5.317314 3.2022696 -6.9193625 -8.926286 14.33038 24.29167 7.950427 4.010662 2.2303276 1.4705033 1.7386037 16.161428 -25.393635 -16.06247 -12.218805 3.7703424 -15.727297 -5.7131205 -9.312348 12.216006 -2.5303426 10.935884 -4.014673 20.635294 -10.202572 -8.17997 2.5128856 15.169258 3.5416663 18.995108 21.689293 -4.1678667 -14.166061 11.046981 -3.378043 -6.414515 -2.2302606 -14.05688 -0.29923752 23.249083 1.2347707 2.5778084 -12.394483 16.475025 4.613612 24.834387 3.7028446 20.36571 -6.2800198 10.452229 -20.498144 3.8705633 9.56872 8.533637 12.154749	(17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA.
71296180	8.440006 16.638391 5.0984325 -11.294597 -4.9099574 -27.219284 -10.77334 4.8057337 -1.8262985 13.0933695 20.175514 -16.513668 4.2096243 13.608038 9.996805 -9.555826 14.4974165 -0.058092866 -40.12537 14.228866 -8.597167 -21.924913 -9.437686 -17.60345 -16.779173 4.71958 9.431603 27.562702 -7.486226 -14.531433 1.6113889 -7.9815774 -2.1658595 13.98171 30.745897 7.7277966 -1.97164 15.48731 2.6749096 3.6528535 -6.8293366 -0.89778626 -0.78338814 -7.053932 -7.151795 1.9191418 0.15911442 4.0793653 -2.1587927 19.442856 17.218155 2.1168077 11.405679 8.567747 9.703933 -0.70267653 -10.362294 8.16524 -1.23848 -7.560246 2.7087188 -15.522643 -2.0538146 21.522898 -2.2020307 1.270415 9.333603 3.5129118 6.952272 -12.912347 7.8671746 1.9819098 -17.475897 5.1622343 -3.3043962 -4.302297 -23.557905 25.954777 8.481916 13.651896 -11.416267 -3.3035138 -2.5740466 15.943724 6.0983143 -6.9481907 2.609633 -2.615628 26.577454 -10.243346 3.7701268 -0.7644801 5.376622 0.77449787 -3.0951285 -0.050945967 6.865365 3.2909718 -4.6954603 0.72807175 13.501602 -5.0942187 -20.736488 -3.648834 3.3874452 12.246661 -2.4486907 -1.6797677 4.945641 9.32207 -10.868715 3.1596234 -10.45079 -8.3965845 16.001583 -8.672156 -11.936385 13.182311 17.228092 22.129873 22.115562 1.1438031 -4.9550295 -2.1713347 16.43967 -38.47942 25.144117 22.579 -14.155578 16.301191 11.35531 -2.6166327 -21.580309 16.482733 31.558363 1.7416825 4.661458 -3.0115027 28.060276 18.578442 -10.029575 0.64711523 2.9475327 9.346362 28.4133 -30.636406 -12.121964 18.767889 -18.259012 -1.3067155 4.1228294 0.49637133 -24.967943 10.157481 2.5895221 3.6912847 15.336074 18.15002 29.066942 -9.678814 -26.92474 9.360131 -4.734406 -10.619374 15.0644245 -2.2043676 32.093456 21.474197 -15.203593 0.68202096 4.9873734 26.133198 5.7030773 3.1098378 -7.9919386 2.3260367 23.479708 15.272968 -12.536252 -7.2445135 -2.255393 1.4679878 -23.800077 -2.6108334 9.790399 0.48368847 -8.707485 -3.4894803 3.5811543 6.9103003 10.629116 18.394367 4.7132235 1.187953 6.673302 10.479833 15.813601 -0.044462748 7.9161854 6.240674 4.8163357 -0.5669336 7.3290477 12.352089 4.637747 -6.957256 2.064908 -6.932205 8.312609 5.2721343 -0.36640134 2.1932614 1.5827701 -13.540183 2.5908988 2.9069953 -0.9954022 -5.5671988 10.665906 -7.2961884 -1.8914555 5.780692 -11.017915 10.312662 -21.169722 -2.148961 -13.654112 2.287036 2.5269585 8.770662 9.2131 10.925715 5.789986 -4.9724226 0.96028376 -2.347471 12.544621 -4.9649363 -19.148767 -17.410873 -8.445351 -3.5559998 -1.6237977 -4.9269123 7.4649377 7.737065 -3.09356 -5.488074 -9.76095 6.702851 10.340272 8.259853 -2.8397763 7.6140094 4.376846 -0.1915386 8.971106 -14.129891 -11.53816 -4.01907 -2.395376 -13.62826 -5.0251474 -3.951632 -0.46628323 2.1388958 15.066016 2.3968315 15.559691 -2.35583 -0.50337 -7.999704 -0.47426364 9.814878 15.334967 19.023771 -0.3569982 3.7029538 11.79726 -0.2611337 -16.475578 3.748882 -8.720189 8.105399 16.632614 -2.4609773 -3.348119 -6.664919 19.334017 13.268062 11.77761 0.09993281 21.641403 -2.8703406 3.6829634 -18.840067 0.8609076 -2.5899136 11.394674 9.182636	Papulacandin A is a papulacandin substituted by a (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position and a (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoyl chain at the O-(3) position. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a disaccharide derivative and an organic heterotricyclic compound. It derives from a (2E,4E)-deca-2,4-dienoic acid and an alpha-lactose.
25200435	-0.37845168 0.97178984 1.5964314 -3.3408449 -1.881042 -3.9334378 -0.625663 1.3624144 -1.6423054 3.4570203 4.4500647 -3.0230074 1.6442937 -0.56791747 0.24944293 -2.6759665 -2.0950425 -0.70923674 -3.717692 -0.577869 -2.7931654 -3.3824406 -4.717898 -5.205498 -0.8189979 1.4476864 2.094029 4.5293727 -1.2312526 -3.4086797 -1.748929 -3.252021 -0.10633721 2.1053624 3.7032287 1.8862886 -1.2968912 2.5745776 2.1665282 2.3411736 0.73716307 -3.1382704 0.54499406 -0.15765005 -3.057877 1.0335103 1.0875747 0.44938272 -1.7478017 2.9952035 5.6325765 -1.4752429 3.0162287 3.7805102 3.025772 -1.1671697 1.153467 -1.3829546 -1.2112284 -1.3109266 0.29921636 -2.386873 0.8264111 4.1750827 -3.5554717 2.5214083 1.2875923 -1.2677629 0.9117162 0.34063458 1.9770529 2.4303546 -3.955248 -0.84932977 -2.9302642 0.41462132 -3.522849 -0.3940884 -0.80988276 0.10360545 -3.440719 -0.7940692 -0.98215985 1.749582 1.7924347 -1.7877262 0.49245223 1.2906227 -0.6931745 1.9613916 -1.2560838 1.8881358 1.4200747 1.4233127 -2.5839417 -0.2590183 1.5191215 -0.90535843 -0.6127961 -1.1394587 1.97066 0.7290783 -2.3193803 -1.3761492 -1.9145693 -0.024399713 0.18380152 -0.61733514 0.34843725 1.8608338 -0.9440428 -1.7621745 -4.013925 -0.24785823 -0.07987239 -1.7446084 0.0821988 0.6306572 3.4280229 3.2064679 2.6529346 0.2400684 0.8183428 -0.27779698 0.6192592 -4.483529 5.2321625 3.8126836 -0.5508714 1.0732737 3.4502504 0.41628078 -3.9703624 3.1726944 2.4308379 0.04183121 -0.52036214 0.8758363 7.247282 2.3026712 -1.555686 -0.25800204 0.85917264 5.326481 4.746976 -5.9894805 0.51136386 2.6364856 -3.4504857 1.3361516 -1.7710161 1.3094597 -5.7066345 0.8856125 2.4943116 -0.8142385 1.9074072 3.3475475 3.770802 -2.0139816 -5.608175 2.153264 -0.06932253 -4.6531534 0.5313012 -3.6887197 2.651316 3.5660746 -3.928697 2.1417356 0.049198404 3.5779252 0.08152872 -0.04086922 -0.6823225 -1.9545169 5.9396763 3.2411394 -1.2706376 -4.4785237 2.4232657 0.5668873 -3.2234108 -0.08733273 1.9352771 0.59868616 -3.9220624 -0.2712742 1.6603818 1.641924 3.0907423 5.83294 0.62330586 -2.206484 -2.8903763 1.1669222 1.1781673 0.6665053 2.350653 0.70691556 -2.645689 -0.30986464 1.2246727 3.0904913 -0.9987813 -0.87961745 2.2190137 -1.7787441 1.6576064 0.6603287 -2.4072762 0.47850287 0.013603114 -1.7651556 2.2959862 1.1933106 -1.5675478 -0.51196855 2.0610452 0.711421 0.6068063 3.9179866 -2.0393932 1.7230682 -5.922768 1.1082373 -1.0661877 -0.30289227 -2.6104476 2.7606857 -0.062443003 3.1779442 -2.4526594 -2.821357 2.677454 -0.10331654 1.8115168 -1.8485687 -1.2884945 -1.2281039 2.5904338 1.4694257 -0.12378034 -2.6598895 -0.14720614 -0.8862066 -0.17646922 0.6191446 -3.9828305 2.475366 2.6965199 1.4022388 0.33225733 1.7644986 -0.29543835 -0.72843146 3.084615 -5.0071573 0.87664425 -0.84219754 0.44977647 -3.460172 -1.2793471 -1.065213 0.43555474 2.9303274 3.787741 2.2647648 5.6322284 -0.36009386 -1.99153 -0.5053737 3.1539376 4.774664 3.5351186 0.0057329535 1.3593037 1.0580862 -0.7511517 -1.9389371 -3.9495192 1.664314 -3.9006548 -0.5981711 3.4700606 0.017553777 -0.45002174 0.9916307 4.251945 1.7153673 7.400445 2.338861 2.1482472 -1.5054455 -0.22226629 -3.5385695 -0.42352253 0.8664342 3.4286263 0.5599312	S-prenyl-L-cysteine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-prenyl-L-cysteine; major species at pH 7.3. It is a L-alpha-amino acid zwitterion and a S-polyprenyl-L-cysteine zwitterion. It is a tautomer of a S-prenyl-L-cysteine.
46224552	-4.0506473 8.063901 3.4616578 -3.3017118 -1.112375 -21.10609 4.199801 -0.8903826 8.592564 5.393474 2.6272087 -7.167459 -7.5659842 4.0595474 5.478959 -3.5638082 4.651844 -9.990774 -24.096945 12.361083 -8.082823 -16.65611 -11.272299 -5.6617794 -9.732608 4.3377504 4.7774096 5.1328917 0.8487455 -8.8875475 0.14556302 -2.7708766 3.9804335 12.127377 16.528025 2.548292 -5.3096666 9.05963 5.4458375 4.9500046 -10.951058 1.8121766 -2.2277305 2.1578999 -6.669001 1.7803855 1.6821998 6.162127 -5.6820264 20.60592 10.705428 -1.0581391 9.565261 3.6239595 17.790209 1.9041982 -2.3312783 11.04213 -3.2345874 -2.7991686 6.1278825 -8.982055 4.332613 5.3445454 -10.176732 3.428031 5.591832 5.3665214 -4.0771136 -5.992245 1.9467932 6.3268175 -12.855004 2.9714289 -2.1391423 -6.256877 -16.546988 7.4239984 0.112686366 3.7717264 -11.57445 -9.617522 -7.3114233 6.018358 6.335559 -4.081718 7.9540052 3.3696554 8.136775 -0.7671595 -0.9708369 -1.7925398 -1.3572043 6.323664 -1.5786375 -2.6813862 10.908208 1.7357867 -2.606877 -2.3115823 10.392268 0.83373463 -14.631095 -1.7683208 9.910344 0.36052585 -2.6202767 4.084444 1.6609199 6.5807853 -11.146372 4.408628 2.687637 -0.5456603 11.51632 -9.128077 -3.2933717 5.996291 9.847416 9.403834 8.4326315 1.1443559 -11.795393 -5.0226808 6.8692837 -17.327013 17.347788 10.797708 -12.770833 9.484616 2.5516648 5.741341 -13.111602 15.95773 20.834772 1.5857776 4.2174234 -6.5959635 19.183357 11.943661 -6.7875514 0.08409902 5.8366184 6.087459 24.138174 -9.225005 -8.8784685 16.288277 -12.760316 1.2844082 9.220293 2.8221145 -10.416824 5.247017 0.3690936 4.2341437 19.097042 8.922505 18.114656 -6.206061 -18.841581 2.0150836 -9.167559 -0.5465555 6.1460934 -5.950501 29.569702 8.421442 -12.226344 -1.2947803 6.0556116 11.622198 8.436889 -1.189281 -1.3020526 0.29104376 16.858839 14.822901 -6.6172805 -4.6716347 -8.241672 0.4266238 -10.816547 1.7244627 1.1685883 -1.7039579 1.0759041 -6.7725506 4.4314365 0.23486376 9.949672 8.356429 4.587882 2.8716922 -0.8610566 8.139833 4.4844465 1.9940141 3.284391 -0.056723185 -0.68119705 -4.4126863 7.196276 13.899832 2.8026097 -1.7599003 0.32057583 2.29004 3.309884 9.265547 2.209593 1.0915567 -5.3733974 -1.727237 -1.3107067 8.851678 -7.052629 2.65858 6.537004 -3.8479576 -0.116496526 -0.87032366 -1.403766 9.688794 -5.904163 -9.049719 -7.402008 2.8183742 2.2129436 5.4538746 1.3368814 3.849125 -1.1071007 2.1433628 -1.4929107 1.8889418 8.306977 -0.26126292 -10.772651 -4.9427443 -1.0552197 -2.1756558 -2.147323 -2.3766081 7.3608475 0.39517593 1.9606904 -7.13937 -5.435384 -0.7349679 5.350487 4.7740927 -4.2179637 9.414544 5.119639 8.248225 2.9786694 -13.904916 -3.6845376 3.546063 -5.3207064 -6.9153566 0.2718861 -0.3000035 2.44536 -3.356066 9.994096 7.535588 13.732229 -2.9546597 0.4112019 1.551992 2.2856944 5.358067 16.236448 11.266195 -1.1439421 -3.8765547 6.8502607 4.448324 -0.5034884 -2.995916 0.7006382 1.6196127 13.65703 -7.8474917 -5.5256243 -1.7525326 11.280723 4.2463217 10.113788 -7.2915998 17.372145 -3.3583057 3.3663058 -15.177294 -1.4277875 -2.8002517 12.530665 2.2178998	Arseno-mycothiol is the dihydrogen arsenothioate resulting from the formal condensation of the thiol group of mycothiol with arsenic acid. It is a conjugate acid of an arseno-mycothiol(1-).
11177299	4.4218397 9.95803 -5.81358 -4.028365 -8.3583975 -7.6886563 -9.177813 -1.899487 -2.2636228 8.593595 9.010561 -11.701729 0.6353723 17.0594 4.7713494 -0.18109111 8.324041 -1.590737 -12.345016 6.9804945 -9.242703 -9.702827 -8.425479 -2.6302006 -11.268138 2.5118148 -0.08311013 19.863224 -1.5794138 -7.796885 1.1296008 -0.7310076 -3.2372575 8.437935 13.717666 4.4345026 -0.9710831 0.996989 -6.2197 2.7308419 -2.4154096 -0.08838579 11.166785 -2.9740884 -4.478988 -4.691724 4.3812747 -3.024906 -2.368144 4.5301824 9.305286 -3.0965555 4.342231 1.9949169 0.7482135 5.1012206 2.5768614 3.3040771 -0.7306898 -3.1142507 2.9642224 -9.4693 -3.897995 10.605701 -3.3285658 -0.8051707 5.1905165 7.885701 1.5830328 -5.0403175 -3.0357978 5.417641 -8.13739 -3.0199869 3.2962468 -4.760661 -4.7325873 13.766354 5.9384456 8.02965 -2.5858362 -0.2592623 0.69871044 9.974192 2.6931705 -7.497061 2.335916 -6.4462013 17.160809 -7.047272 1.8849016 -4.2883615 -1.6453882 0.6861574 -3.5603797 9.350533 -1.3936577 4.17791 -6.994295 -2.2625058 -0.65380204 -11.267675 -8.337023 -0.59516644 6.023951 2.6250496 -8.313804 -6.85674 -4.918262 7.6033254 -10.459635 -1.6085658 -2.8547626 -1.8904195 4.879473 -2.8301272 -2.9906254 -0.41487333 6.0950017 9.423539 5.0570064 2.1101308 -3.2652109 -0.43223667 8.392577 -12.684805 12.508663 7.642286 -4.795751 4.955436 7.913525 0.54424566 -8.995026 -2.5429406 7.6823025 2.3317504 3.266305 4.1475625 8.611253 6.7575274 -5.764252 1.1413792 -1.3526732 6.290357 0.8072973 -8.009559 -6.0279293 2.2301497 -3.7232018 -2.8494976 -4.753333 -6.2845674 -12.482952 5.4914246 4.5459895 -5.6423635 2.234849 4.6649156 4.338619 -4.9914155 -1.6620466 6.1672797 -3.807233 -6.217797 -8.902533 -1.6334813 6.8353395 1.6170235 -3.536646 -3.8997815 -3.4048252 6.3746033 0.0032835603 1.7380853 -2.9076757 -5.67882 0.011601068 7.036678 -4.3280535 -0.31286177 -0.41818848 5.640076 -9.544762 -2.463312 6.0226526 0.92569363 -7.4583187 4.4364657 2.6835032 5.3899107 7.7670064 7.515082 6.144229 -9.340617 2.7846234 -0.58625317 9.06618 -1.0002596 2.479049 2.113385 3.728643 -0.23075365 4.472823 6.301285 3.2264962 6.8241673 5.0859804 -5.067481 5.071103 2.6168764 1.6642361 0.591762 -3.1265302 -4.249763 2.3994005 1.8660362 0.65355384 -2.7146063 -1.2231914 1.4098948 4.9665904 -7.810359 -3.4216123 -0.35139918 -2.7934074 -6.022545 -0.9730158 1.1744972 -1.6479509 4.4918246 1.2856532 2.8654695 6.261371 -5.73613 7.7655735 1.1333392 2.6876836 -1.3473014 -0.16188678 -10.731856 -9.547293 -0.785843 -3.595112 1.5436655 -5.2833824 -0.605616 -1.4099411 3.528363 -5.246185 -4.508526 5.1796083 1.7881265 -1.453087 2.498907 -0.7567641 3.7634957 6.286919 0.61598754 1.7449037 1.3349602 -4.635 1.0980713 -7.636066 3.1430426 -4.7033267 -0.83262587 5.535367 -0.4295364 3.8142736 -0.087967165 0.07418768 -3.2742584 -5.6103654 9.806749 7.74532 -1.4191909 2.1987057 4.5437884 0.15054263 -9.211903 -13.30195 -0.55435085 -0.33481407 5.8161635 3.6479378 -4.0101027 -11.987751 0.6650417 9.042091 3.909707 3.1378815 2.884299 11.691733 -1.8187915 -4.94477 -10.9908695 1.226049 -2.5587103 -1.3268845 4.8183813	Ganodesterone is an ergostanoid that is (22E)-ergosta-4,7,22-triene substituted by oxo groups at positions 3 and 6. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a 3-oxo-Delta(4) steroid, a 3-oxo Delta(7)-steroid, a 6-oxo steroid and an ergostanoid.
24863	0.23625262 -0.06518838 -0.16289988 -0.080090165 -0.6718274 -6.9421744 -1.4553933 3.295131 1.0387658 3.9910345 7.2200637 -4.095239 -2.729908 1.5123054 3.5548604 -5.989787 -2.8187442 -1.2547102 -6.1849065 2.2412944 -7.2892833 -2.9758265 -1.5001023 -1.1723288 -0.40630177 -1.8607067 0.1850639 0.5799377 -6.3143625 -0.7676929 -4.412756 -2.7292256 -1.0616738 3.7000818 0.35910726 2.453281 -2.6517534 2.3711529 -2.0909925 0.19469535 -1.0735729 -1.8910897 1.6036322 3.012685 -2.2491384 2.7010705 5.6350155 -3.108298 -6.01586 1.8832147 3.935943 1.0804912 5.629046 4.7041364 -0.79545087 3.7820754 -3.7371664 0.3971445 -3.2901769 -1.8808258 4.842195 -0.3148341 -1.4285902 -3.4774916 -3.769437 1.0429231 3.0004535 2.6820116 0.7558353 -0.20253858 2.725425 -3.1813154 -1.4464693 -1.8934753 -3.0412936 -4.5729547 -3.9173741 2.3728957 5.8837724 4.786172 2.108321 -4.0827518 -4.456985 0.8153384 -0.66654885 -1.3646084 -3.7806573 4.8878393 2.882302 2.9540458 0.4139313 0.46278942 -5.477154 1.7452682 -2.2261183 2.6478965 8.705448 -2.3686323 -1.8739634 2.8568995 -3.9076178 0.97203785 -4.828759 2.2604914 -0.39194614 -1.4531043 -2.0371237 -3.2165635 2.9419603 -0.15842436 -10.114638 1.0338889 2.7055774 -1.4578196 3.1601105 3.294918 0.50604963 -2.4716797 -1.8264284 6.416914 6.5860853 -2.085482 -5.275394 -5.725348 1.7558087 -0.41049507 4.4795456 -1.6078176 1.9698335 2.4002142 1.3136032 -2.2005205 0.7152416 1.5706829 -0.25574464 -0.59204054 8.121954 -3.1435518 2.165276 2.0297081 -3.6945453 -0.32227433 -0.20591363 -0.4424662 6.78008 1.4308355 -2.5500884 4.432114 2.6823506 -1.8197637 2.772201 -3.7395132 0.7756466 -5.1952057 1.3547179 0.91337025 2.498614 -1.9464458 -0.028301053 2.7820294 -0.0064270007 1.0313419 -4.563557 3.6377602 1.8710077 -4.1920986 2.1697423 -0.46859854 -4.7544503 -0.99861914 5.3139567 2.4834816 2.5981445 -0.38367546 0.056307614 1.5382411 5.610767 6.9566703 2.3337789 -1.3739015 -0.59518135 6.696065 -2.4604182 -1.0352103 -0.6334623 1.459343 -0.2689849 2.9614792 3.0599837 1.0272514 3.8034475 6.9411936 2.997216 3.3469563 -4.8481135 -2.7007525 5.1878614 0.47110936 -2.3630772 -1.1401206 -4.4559383 -7.8906317 6.8594303 7.4687185 0.7198819 2.1592045 0.3501336 1.5112648 3.798933 6.1192822 -4.951094 0.5210942 -2.7557516 1.8212807 2.1532457 -2.3876545 0.74270403 -2.4439328 -2.6781995 -0.4413485 -2.3461366 -1.8100634 -3.8207233 2.0143168 -0.041435234 -6.019178 2.641557 1.229126 2.4814456 -0.078231424 0.46894228 5.886129 -0.07041173 3.7315845 0.8477039 -0.8122474 2.266555 -0.8758005 -0.83979803 -1.7120807 2.3669264 -3.0072298 -2.1366503 0.086530685 -0.44965032 1.8769403 5.998207 -0.076263875 -1.2324309 -0.29890525 -0.4300457 3.219178 2.2541919 0.21592894 -4.4471636 -0.63318264 -0.040176243 -2.7700567 2.4403517 -1.1777934 2.9649816 -1.9437323 2.8642683 2.4186594 -0.36845285 -3.115454 -0.33624303 3.9979515 1.3414005 4.1879663 2.930585 -0.9542419 2.598135 8.334093 5.980457 -0.18879083 5.063581 -1.9291778 2.4177117 -2.1065342 -2.344314 -2.6096244 -5.06905 2.6410303 9.45192 -5.8848553 3.8277557 -0.9060568 4.8872466 2.317422 9.8503685 -2.3789258 4.3965497 -2.278965 -0.4721402 -2.45726 -3.120266 1.8326187 6.8619776 0.8112567	Ferrous ammonium sulfate (anhydrous) is a compound of ammonium, iron and sulfate in which the ratio of ammonium to iron(2+) to sulfate ions is 2:1:2. It is a metal sulfate, an iron molecular entity and an ammonium salt. It contains an iron(2+).
7000173	-0.13684137 0.9944661 -0.18003985 -1.8022301 -0.5483705 -3.0854735 -1.0659231 0.52908933 -1.4120287 0.9718826 2.014726 -3.0102053 0.028203994 -1.653971 -1.2974154 -1.4279149 -1.3902853 -0.52207506 -2.323117 0.6710809 -2.3925161 -1.4369435 -1.2086705 -1.49657 -0.36484903 0.74653876 0.6007158 1.2565484 -0.50942284 -1.7998072 0.54674876 -1.994769 -0.692806 1.9217672 2.0086455 0.422233 -0.8620315 0.34404606 0.6772284 1.7939678 -0.827021 -1.1041055 -1.2781352 -0.7710126 -2.2332568 -0.090579644 0.090817474 0.73138833 -0.7020055 1.8676457 2.109304 -0.06318891 0.5086294 0.65012956 0.42681515 -0.24349451 1.3401289 -0.76542896 -0.91641927 -0.76683515 0.071652405 -0.95009714 1.4135405 1.2499652 -1.948141 1.3722097 1.5369592 1.1823626 -0.25064397 0.42989564 0.10882875 1.8311418 -2.6364949 -0.92730016 -1.2996007 -0.17044243 -1.384911 -0.11290993 0.26626635 3.4116857 -1.2397829 -0.7414327 -1.3971028 2.1691434 1.2492698 -1.728817 0.62364125 0.96460646 0.7614768 1.0426289 -1.0256609 0.22051531 -1.0025722 1.0158182 -1.4411554 1.0039132 -0.21416585 0.30679977 -1.1728817 -0.33484286 0.9813697 0.056958128 -0.7614764 -0.49556506 0.23152849 -1.4044797 0.02305945 -0.47175622 -0.82196254 0.7574672 -0.73993516 -1.7219808 -1.789212 1.0472752 1.8563643 -0.5436358 1.4466883 1.0103754 0.9590692 1.0058593 0.9712142 -0.32408664 -1.3285455 0.08842848 -0.27655992 -1.7581099 3.0140696 2.4865746 0.3314326 -0.4193951 3.0045972 -0.18755735 -1.5763656 1.3335544 0.3486765 -0.3986866 -0.4515987 0.34283823 2.9815955 -0.076400764 -0.30898452 -1.2174551 0.40016958 1.4201151 1.9393998 -1.9885515 -0.005808845 1.5686654 -1.3192284 0.038709603 0.12634432 0.57631016 -2.3124073 0.008239165 0.8599704 -0.31131077 1.4649643 0.8180908 1.0226299 -0.79796755 -1.5669454 0.106462404 0.07328513 -2.00899 0.28029263 -1.7032082 2.3294022 1.002895 -1.6836038 0.28382498 -1.1737251 1.9433867 0.69251776 -0.09039219 0.39837345 -1.4574779 1.970099 1.8537588 -1.6797467 -3.6532247 1.4899144 0.044816032 -1.0632169 0.10409707 1.0576138 -0.16507763 -1.4406326 0.48388472 1.496883 1.889345 2.4237134 2.605937 0.0032343678 -1.1511003 -1.700427 0.5460091 0.7594911 1.0348748 1.3640846 0.59878486 -1.5888706 -0.31154275 0.29899195 1.2125915 -0.6198996 -0.21427658 1.3459343 0.8893323 0.9023099 1.2278483 0.4126657 -0.3622252 -0.49502644 -0.17331025 0.20858446 0.9840656 -1.0499171 0.16811904 0.8433906 0.28733048 0.39583153 0.14462686 -0.77921784 0.48507026 -2.5547898 0.41293702 -1.2640274 -0.79570234 -2.537679 2.2081592 -0.14292741 1.598664 -2.1671777 -0.36845395 1.9923258 0.474413 1.6904213 -0.43530944 0.5399296 0.2920447 0.9250712 1.5197184 -0.1272713 -0.19525102 -0.066078976 -1.5461942 -1.2212572 0.80370456 -1.6199409 0.6750213 1.9495828 0.1669973 -0.35073584 1.5681376 0.13090193 1.2653173 0.85514456 -2.053115 1.5569043 0.3539555 0.4247363 -0.719702 -0.13792096 -0.37834817 1.3053893 1.1328353 1.2263943 1.3701787 2.2562344 -0.11943783 -1.0837129 -0.38020962 0.4353172 0.7031213 1.5459117 -0.99106014 0.97314584 0.5628674 -1.0676339 -0.9209194 -0.8685272 -0.33959883 -0.9469559 0.060817525 1.9247464 -0.3632246 -0.6850832 0.6487887 0.79408765 -0.8879027 2.6666274 -0.22091877 0.8425119 -2.0080588 -0.80775964 -2.6392581 -0.2105332 0.27220482 0.88875 1.1135993	L-alaninamide(1+) is an organic cation that is the conjugate acid of L-alaninamide, obtained by protonation of the gamma-amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a L-alaninamide.
138911120	5.997442 9.414191 -0.9170443 -3.9159276 -5.4014926 -5.652957 -9.99991 -3.5431368 -1.8779757 1.9446188 9.056319 -4.6308913 3.164656 8.135618 1.6793798 1.5082277 8.436667 2.9790363 -4.945106 4.8165627 -0.8363769 -0.5782001 -4.017241 -4.2337427 -3.8981419 -4.4622297 -1.2644755 11.224301 -3.8019445 -4.5677614 1.2260785 -2.775639 -1.5230297 5.485268 5.076389 0.9399681 0.15425012 5.492648 0.18346721 -0.86866117 -3.7346613 3.093166 7.250477 -7.195277 -0.032833368 -5.276072 2.8370895 -2.0927167 -2.3510308 1.5435637 10.070211 -4.405357 1.7707825 3.124413 -1.4083802 2.4344463 -0.5297713 0.8294569 -4.0668654 0.2548563 2.320886 -3.4746122 -4.9272614 11.701602 -1.6377017 0.42655298 -0.2855535 1.6860766 1.7850964 0.28682196 -2.9330068 4.2913814 -5.1695175 -1.2715776 2.5733087 -3.1441026 -5.7629333 12.038746 7.8292303 11.394465 0.104197994 -3.5188413 -1.5618625 9.017061 0.53519946 -7.3841953 0.9750967 -4.5968547 13.462442 -3.1399722 1.2217261 -2.6128957 -3.2093801 4.5227575 -2.836162 7.2245746 -0.81615454 0.7250743 -5.6888433 -1.4423974 -0.27374223 -8.75328 -7.792108 -2.5059547 2.5423827 3.4220567 -1.8015764 -12.32116 -2.8458242 7.437281 -2.2414923 -3.596936 -2.569489 1.107215 10.170596 -2.1368184 -0.014984958 -0.29565975 3.228534 5.1751432 1.0957654 0.35320538 -5.5786786 -1.805713 11.03585 -12.50618 10.678107 3.4687245 4.693219 6.8509808 3.0880527 -0.87580585 -12.291092 4.0357485 8.355347 4.2874327 0.36955476 0.8327544 5.835857 8.623877 -5.278831 -0.9060092 -0.9158845 0.79467267 4.6017213 -6.9763265 -5.050563 5.181042 -2.0930045 2.8951008 -0.58556974 0.62869084 -11.942845 1.9894958 2.9022248 -1.2858329 2.5267584 2.8995144 5.6142554 -5.4071603 -3.1565628 0.7046478 -7.136176 -3.9755313 -2.4794273 -2.5090518 11.289889 5.936803 -7.057531 -2.4251804 -1.0581197 4.890472 3.0577145 0.67325085 -0.4528545 -2.0645463 2.307447 6.792969 -6.2806954 0.8854244 0.8790236 1.1148694 -8.117082 -1.5001506 4.959428 -2.5987136 -9.418349 7.144338 -0.8435745 3.1000936 9.493504 5.222773 3.8292391 -6.0540347 -2.8575995 -2.274453 10.40384 -1.8397082 1.8397042 2.3697176 2.047927 -3.1417017 3.8183317 6.986256 4.229174 4.5844393 5.4614615 -0.01819402 4.198253 8.313973 -1.5298661 1.5915966 -0.42067772 -3.463872 5.772594 0.2822183 -1.8183988 -2.886048 2.0682583 2.884664 7.9968715 -7.7508316 -4.298257 -3.8326006 -7.097811 -5.042141 3.395338 -1.5271724 2.6442888 1.2915119 4.015007 7.3668714 3.2696855 -3.8811393 3.3617675 3.9828448 0.20146385 1.7394938 -2.869451 -4.0300684 0.48987484 -2.9526784 -5.1313944 1.4180298 -7.7807937 -5.6529827 2.4899223 5.172391 -5.142318 0.18455164 4.8788195 4.733334 2.5577168 -3.3204026 -0.8652921 4.1733646 2.518758 -5.5204535 3.285938 -4.196025 -4.17106 -0.5487598 -6.8019676 -0.0016119182 -7.1974974 -2.551756 -2.2055886 -0.5950904 5.6933994 1.7325342 2.5947819 -4.4477463 -0.89571697 13.686448 8.942952 -5.8047676 0.111326426 3.3842628 -4.9320297 -5.151488 -13.186901 -7.11522 -9.392786 5.1622534 4.0735955 -3.9236085 0.022318423 -2.1986167 5.6299896 -1.8962827 4.883512 2.541568 13.045258 -1.8319541 0.9019681 -9.499088 1.0266297 -5.461841 0.27172858 7.238818	(+)-echitovenine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-echitovenine. The major species at pH 7.3. Note the stereoconfiguration of the 19 hydroxy group is based on CHEBI:144371 (and Fig. S10). It is an indole alkaloid cation and an ammonium ion derivative. It is an enantiomer of a (-)-echitovenine(1+).
71448921	10.026851 27.677526 6.0400214 -11.053293 4.8010354 -28.47218 -9.692175 14.710253 -4.7642903 20.648146 29.29133 -18.14952 5.5873485 11.138273 8.772138 -10.475634 14.073162 6.0475845 -43.344498 16.622663 -17.601332 -16.92045 -17.066813 -24.03271 -21.72671 11.196258 6.516386 29.52009 -11.712362 -18.796993 0.13523728 -4.4508123 -0.8108655 18.681255 33.98636 15.002164 5.1030674 25.7714 0.7554428 7.043279 -7.7252946 -9.121031 -8.003558 -9.344357 -25.455173 3.946783 7.266298 1.2923954 -5.4236503 12.490571 27.822231 5.62009 18.93691 16.147251 19.233198 -11.164191 -0.40095776 1.2460504 -6.97971 -17.658794 4.994387 -19.945581 9.364355 28.406773 -2.0228693 0.8013605 7.3598413 1.4741969 10.570136 -8.354143 5.78025 4.3230286 -24.63597 10.221417 -1.5157592 7.875421 -21.215193 18.676079 11.085938 8.927298 -11.823242 -6.7508874 2.8844664 20.947762 3.5809758 -3.3209958 8.859176 4.3640995 26.03583 -19.927555 -1.9950119 0.49726048 16.733526 -0.068232834 -9.042694 -2.786521 12.850037 -1.7799248 7.5371194 7.1444516 13.968365 9.957438 -16.714678 -2.463882 -7.885271 4.2657003 1.4155577 0.75262845 12.558585 27.86184 -22.000668 -3.1053183 -23.427887 -9.035196 12.040142 -0.23953685 -13.177737 10.942615 20.060326 22.46073 31.502111 -1.4792 -17.446505 0.97705317 21.696844 -41.098 36.88836 28.149866 -10.894699 32.0096 21.676645 -7.8495436 -21.802605 21.322008 34.507076 -4.978949 11.376571 -0.7224717 36.075275 22.095346 -3.163246 -4.972862 8.584002 19.735851 33.933628 -37.181915 -10.879065 35.424004 -31.471478 1.563124 13.627998 -2.1597378 -32.666298 6.5009465 -9.585323 7.0148096 16.724812 27.821833 37.157173 -16.06267 -23.742647 7.844655 -21.976355 -13.618182 18.887022 -8.853166 30.109863 22.39669 -18.03267 2.8679457 6.1676254 18.40364 11.170159 -2.124289 1.4908855 -2.9457912 34.428917 10.197047 -8.166108 -6.687089 1.0917779 0.30640343 -10.248924 -2.5310876 22.513191 3.7088482 -5.467968 -7.2182703 6.3813105 4.0815153 15.949968 20.938553 5.252068 -6.89437 -0.22269015 14.875903 10.164328 -0.83304536 3.9084587 1.6797173 -6.030087 -7.414551 14.14414 13.658134 6.640802 -1.7993891 3.0042431 -10.121993 14.809054 8.72718 -0.45560843 8.392661 8.778874 -6.331934 5.750376 7.2006283 -2.0307703 0.42625147 17.425453 -6.203496 -7.873816 2.5481997 -14.303699 11.380689 -31.255636 -3.3283052 -14.772636 -1.5638417 -1.8440363 3.2693167 5.6003766 14.06208 -6.469874 -10.270424 1.5279521 1.5174744 26.721674 -7.931876 -12.435847 -12.645011 2.3748832 -1.1919395 0.40229428 -7.3488693 10.247475 4.3628035 -1.9229238 -8.074616 -7.7751703 13.493209 22.539286 9.4188 4.438059 2.944662 2.5093744 1.7584116 14.666817 -22.811554 -14.487686 -8.565504 1.5575047 -13.091865 -9.860178 -6.46588 8.0044365 -1.3138542 17.407845 -0.8305384 17.112755 -8.512633 -5.254887 3.2718027 11.219825 -0.45537725 17.454838 19.595413 -3.6140025 -9.383576 8.916737 -2.9157832 -5.7792883 1.9313076 -12.475409 3.7511225 18.415981 -0.16254827 1.6423991 -12.434782 15.334093 3.7734761 16.428518 -2.7798786 18.56771 -6.44426 7.3774796 -15.781395 0.17904785 9.854277 5.71234 7.5901165	(2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA(4-).
92143	-1.5470123 2.8708253 -1.9673051 -2.008851 0.74218535 -5.4731193 -2.4307573 1.702564 -3.4740202 1.0410367 3.0763724 -4.7175317 1.0649577 2.0871818 1.1567059 -0.5588945 -0.085790336 0.16378614 -5.659041 3.0569742 -2.9273696 -3.2515879 0.009277539 -4.152924 0.6919437 0.059037 -0.24303724 2.3169882 -1.7036805 -2.826933 -0.6365057 -1.5396724 2.0419998 2.3351655 0.10797292 2.4722362 0.1080123 1.24038 -0.24138086 1.9953666 -2.526344 1.7496419 1.2459372 -1.5211695 -2.3338475 -0.76231325 2.9979506 -0.59257287 -1.4960306 2.7127116 3.3977933 1.7365746 -0.02061209 0.79698294 -0.9381703 0.5073211 -1.6149923 -1.6244535 -1.1216075 -0.8043215 -1.9978257 -1.1384662 1.1985123 1.7384744 -1.9908487 1.7639173 0.86449754 0.6336868 -1.6838048 1.9831178 1.3120534 2.8533266 -1.1622885 0.36606658 -1.7699267 -1.6607246 -2.5439053 2.8467424 2.1791034 4.0065985 -0.27076697 -2.6580517 0.02111514 0.6248623 0.23569281 -2.2101073 0.2875835 0.08772758 4.0076 -0.21010163 -0.7490239 -3.9493704 -1.2379217 2.3449497 -0.014176056 1.4192963 0.14987819 -0.48967493 -4.9991913 -0.1573811 0.64183754 -1.5648376 -3.2074616 -2.3470953 2.5773244 -0.255471 -1.352078 -1.2387509 -0.14807776 -0.20879887 -1.6217724 -3.3689888 -2.5756412 -0.6802654 3.225516 -2.3298075 3.24981 0.6246152 0.38575965 2.9801037 -0.4347542 -0.3726691 -3.8423448 -1.2697852 3.0744092 -2.2334647 2.4761775 4.6789274 -0.5400578 -0.553175 3.0162284 1.5201532 -3.7172093 0.7230116 3.5949397 1.1727777 -2.1486373 -1.8740224 3.2320895 0.48851314 -0.8990619 -0.13949877 0.5290947 2.4210503 7.186163 -4.225013 -1.2047981 1.6135162 -3.1973553 1.2111745 4.340443 -2.8493984 -5.6445017 1.3665235 -0.62971705 1.3224818 3.5208514 0.7713395 0.09642871 -3.6735263 -0.8579685 -0.69536436 -1.1638105 -1.9601827 1.9529754 -2.4975963 7.2518616 2.133902 -1.2420739 -2.7415526 -1.1506616 0.41636163 3.5812266 0.0868999 1.1426965 -1.8430973 4.6970706 0.5970399 -4.1071663 -1.3661942 4.163305 -1.7258706 -4.7571306 -0.76518375 3.1445265 1.3050323 -3.257072 0.0061219335 0.41343576 0.9154925 4.84323 0.12268919 0.99744546 -2.1407766 -3.570488 -0.028881997 2.888216 0.66671216 -0.34995008 -1.6839321 -1.3119093 -4.5219555 1.4209082 1.5436789 0.7944038 -0.5497426 0.98092896 -0.8115513 3.8386276 1.8047916 0.841197 2.5821342 0.079536766 0.9909165 2.6770225 1.2700465 -2.9092977 1.4888626 1.1322516 -1.9189926 0.7094159 -2.982993 -3.763184 -0.4980357 -5.755934 0.41237456 1.0360205 0.10759701 -1.8650011 0.16072263 1.5099288 5.6153445 -0.74861383 -1.2982435 -1.2834966 0.5636333 -0.7776995 0.46789235 0.12220074 -1.4818647 0.28407857 -1.4067458 -1.1164168 0.45262706 0.14471817 -2.6169288 0.16600794 -0.6364442 -2.5517857 1.2996172 2.0844707 3.9195893 -0.289604 0.9582219 -2.6929817 0.5538604 2.202976 -2.7756248 0.47557294 -1.5833888 -1.137085 -2.4963639 -2.1195912 1.1560423 -2.3091116 -0.89491177 1.0300443 1.1009321 1.5744119 0.86348265 0.14142892 -0.4548273 -0.17374334 4.1475167 5.1805706 -1.9195178 1.0946668 1.5673908 -0.35714346 -0.52361643 -4.0574102 -4.283593 -1.4522272 3.2094357 3.0846722 -2.3430061 2.2180269 0.53848344 2.9726856 -0.22779286 3.0052526 -1.2501814 3.4353728 -1.9015094 -0.64416736 -3.6617014 1.0105443 -0.42218643 1.7634959 1.9127424	4-hydroxyphenylglycine is a glycine molecule carrying a 4-hydroxyphenyl substituent. It has a role as a bacterial metabolite. It derives from a glycine.
71297455	-11.767184 21.918474 13.023202 -3.4170666 2.3967214 -66.1061 8.649959 -0.9307127 39.402473 16.156702 0.48238942 -15.793661 -30.275581 16.09227 16.96453 -10.703101 17.397526 -31.320757 -77.42923 37.840405 -19.497738 -52.237946 -39.05914 -17.844196 -28.386642 6.346708 11.612566 21.455973 4.5713167 -22.25582 8.780448 -7.96551 10.268188 30.135048 54.466305 2.4016702 -17.64816 35.587013 9.933211 1.5106695 -34.741062 16.19212 -5.7614474 3.7201521 -11.392091 -0.75990325 -3.147867 25.04445 -4.4776344 71.10476 25.77278 -10.920951 35.02698 8.499806 53.103397 -0.9995008 -12.229404 34.504124 -12.5956 -9.066673 16.684374 -24.09825 5.6079893 18.0271 -22.985952 2.0280461 17.692675 12.109836 -1.0732075 -23.803535 3.161812 15.709563 -39.00906 13.684097 -1.988967 -22.396263 -60.208946 36.079548 -1.5704622 8.497318 -35.48864 -25.139503 -20.06638 10.954831 21.021404 -10.018808 29.801188 9.913578 29.28124 -10.569997 -5.4564667 1.4494495 -0.4682648 16.29644 -8.2476425 -15.673345 30.796545 8.490506 -0.44866204 -12.441904 33.96938 -2.514661 -47.374992 -2.9483206 28.178911 12.308065 -7.0711412 2.3723497 5.9751425 20.814674 -26.251396 20.264727 9.730377 -5.5745063 48.93294 -32.224743 -13.919639 19.926037 34.085056 28.386297 30.556675 11.878426 -37.24125 -12.527819 25.678629 -65.83808 57.588737 28.598713 -40.446297 29.11314 1.4722632 16.927202 -45.75723 59.574867 70.38581 14.048689 15.352017 -11.971804 57.42729 46.83863 -26.886324 -1.9547076 11.247 17.60383 75.48927 -30.674381 -24.930344 57.220142 -43.01051 6.468725 27.533978 14.475906 -33.54996 15.373147 1.9591557 17.447369 62.221874 35.497894 69.3147 -14.553081 -65.16472 1.6597207 -32.461346 -2.913228 21.010164 -10.102428 92.702194 28.078434 -40.662937 0.84306604 27.049253 37.90715 29.557224 -6.904408 -11.276477 -0.5550509 49.048916 47.06748 -12.322307 -9.907218 -34.457687 7.944863 -32.993404 2.57759 4.2028093 -10.869977 7.466215 -26.17383 12.865761 -1.9873798 23.978437 17.619354 9.636597 21.846167 2.86796 24.143803 7.0548234 3.821234 8.135489 8.91855 0.16141495 -7.292948 18.132038 46.651096 16.577246 -4.0187554 -5.272443 2.2467022 -2.1460001 26.441301 6.304794 -10.050216 -23.889286 -13.216058 -16.433445 29.919014 -9.657998 -0.9593144 17.39717 -18.060741 -6.74293 1.693244 -5.7391386 32.770607 -15.364372 -30.286558 -32.726433 13.581889 12.604507 20.204594 -1.8783426 8.50926 6.354741 2.5372148 -6.289051 6.630794 34.56329 -3.6747165 -48.21357 -21.320915 -7.9412003 -1.7050475 0.27675048 -11.775824 27.295643 7.144146 6.261041 -24.14775 -10.4281 -5.863676 12.555849 11.786921 -20.063028 18.602669 19.140343 27.067268 1.3146639 -48.98468 -20.530346 11.39719 -21.498125 -23.821375 7.9105954 -6.445995 7.301182 -14.012044 22.986423 22.100412 36.584393 -10.098233 3.7506962 1.7595676 6.865331 5.2110486 51.126698 46.079884 -7.368326 -22.924177 26.281755 23.445122 -1.1975737 -7.2589583 9.752082 2.2226746 33.97342 -31.188166 -18.455025 -11.190458 41.087486 10.539577 22.185505 -22.194931 59.112278 -6.435305 15.589335 -53.526943 -10.261482 -11.62189 29.704206 14.07808	Beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a branched amino octasaccharide consisting of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide in which the mannose residue carries N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units through (1->3) and (1->6) linkages respectively.
135398557	2.3222914 3.308902 0.4492852 -2.8428426 -2.3737452 -5.8391314 -2.5712733 1.6249282 -3.276099 3.603383 4.99852 -3.2384028 2.7857883 -1.4986583 0.32004046 -3.4337628 2.1064777 -0.019735552 -5.4405165 2.4911394 -1.3005736 -3.5849557 -1.0730399 -4.525331 -2.8374116 0.8798709 3.299742 5.4521914 -2.483944 -4.4837804 -2.4924054 -1.3401439 0.076470554 2.8588812 4.660747 2.536855 0.23627609 1.3319805 2.0057085 4.1825457 -1.2650937 0.56516504 0.1261644 -0.641608 -2.3525217 2.1992517 -0.70216364 -0.36995152 -2.1298766 -0.97300506 3.7040854 1.0643964 0.35458487 2.3112946 0.9948586 0.5178671 -0.928782 0.17247775 0.033624128 -1.7722274 1.9701622 -0.7545491 -0.16111338 1.4854398 -2.395609 2.4290776 2.2520094 1.4445548 2.0240903 -2.2611868 4.4434066 2.1884973 -5.4663453 -1.6048895 -2.7979228 -1.7284044 -4.341017 1.1774896 1.342924 3.642672 -2.4424946 -2.6214175 -1.8812326 3.4242504 1.4518781 -1.6378491 -3.953057 0.6152376 0.90127146 0.4212575 -0.13509841 0.56868154 0.96811974 2.571524 -1.7157464 0.217779 0.34219497 -2.2912846 -2.8959134 -0.09825443 2.9807932 -1.6043133 -2.4822993 -1.7690189 -1.0132605 0.22765538 -1.0336498 -0.7800449 0.84651875 1.6586248 -0.10531591 -0.17943422 -3.8735504 -1.942036 2.2173858 -0.94937074 0.025010198 3.099546 1.7356902 3.4874322 3.0009663 -2.3980756 1.837058 -0.6385624 1.0024502 -3.7086754 3.95254 3.8405905 -1.166242 1.2873572 1.9080143 -1.1163507 -3.95993 2.527219 2.7772534 -0.08199796 -0.33255 -1.0562944 6.234951 2.0150023 0.9435653 -0.3798375 0.32486552 2.4391673 4.154041 -6.3975143 -2.4648876 3.1646712 -0.61250347 -0.59203905 -0.89774656 -0.2686422 -2.4279177 0.17294958 2.401349 -0.3084334 1.707149 1.9146918 3.8206346 -1.3306544 -4.910815 2.0556054 1.3673191 -2.1822317 1.7598374 -2.5579739 4.0847216 4.331414 -2.4075305 -0.13972023 -1.1063242 3.900585 0.868433 1.510094 -0.23962456 0.13240667 3.7562692 2.4698086 -0.28063112 -2.5670254 2.8152869 -2.0128798 -4.652977 -0.7626989 0.7095079 0.09797527 -4.392434 0.07718888 0.30572134 0.79868925 4.297713 3.876724 2.3033755 -0.7256318 -0.8355689 2.9711266 5.0200315 -0.43973768 2.0349445 0.16287546 -1.6817443 -0.06983644 0.21055843 2.1666043 -1.2056874 -1.7325219 2.9890306 -1.12692 3.1894395 0.34255007 -0.1926896 1.9154135 1.7879437 -1.4304409 4.2639875 -1.3008387 -1.0775636 -2.8309317 2.457701 0.6399221 0.7683596 2.7858455 -3.8880558 2.043732 -3.890131 2.0959485 -1.6658019 0.57942736 -1.0597234 1.9939868 0.32436424 2.4640403 -1.5741749 -0.86697704 0.29932687 -1.0988455 1.4163905 -2.8921392 -2.4312036 -2.6821938 0.24832664 0.40503442 -1.6561735 -0.97907156 -0.038757376 -0.5750618 -0.96193945 1.2687535 -1.5983094 1.1843308 3.2261748 1.1976024 -1.2865881 1.617817 -0.26132506 0.08614767 3.314663 -1.4197816 -0.026746862 -2.618693 0.7655061 -3.700917 -1.1212107 -1.7796216 -1.0166565 1.9527373 3.7156131 1.5984968 2.047635 -1.7353599 -2.2675307 0.4562313 2.8382244 3.1738548 -0.79205316 1.6120088 0.23997468 0.8056618 -1.0728203 -0.6133174 -3.3881369 2.7857633 -0.379311 -1.290169 0.18765272 0.15554786 0.7745043 0.074297294 0.84263325 1.0420456 4.397985 -0.48065436 0.1089381 -0.5245259 -0.49577135 -1.5939232 0.05841714 1.2403063 3.7775445 2.286543	2-ammoniomuconate(1-) is a dicarboxylic acid monoanion that is the conjugate base of 2-aminomuconic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a human metabolite. It is a conjugate base of a 2-aminomuconic acid. It is a conjugate acid of a 2-aminomuconate(2-).
129626620	2.8148444 7.8243213 0.77643996 -4.16445 -1.4856902 -6.7055955 -5.0000153 2.5075634 -6.3213058 5.350668 8.163939 -6.78034 1.849774 2.0893984 1.0823214 -3.8299615 3.6747885 3.9929433 -13.195765 3.1914518 -2.3965883 -4.351541 -1.7208374 -8.939708 -5.2284665 6.0622387 2.0194619 10.431454 -4.3024044 -6.6185703 0.68962294 -5.1314826 -2.1685238 6.0490713 11.954015 6.0057306 -1.8743488 9.209965 -1.1290344 4.7671356 -1.0545326 -5.5487766 -0.45823336 -1.0638131 -8.710495 1.655682 -0.81583464 2.58575 -2.40225 6.3356285 7.045541 3.9962552 6.690867 5.844677 3.3172147 -4.1035743 -0.4764692 1.4325432 0.42400745 -3.9603508 1.0218256 -9.760685 0.17818716 11.42784 2.049779 -0.1204921 3.0598657 0.660112 4.250428 -8.222346 3.4374397 0.22906063 -4.8781805 2.0384657 -0.4167682 1.4601014 -4.375946 8.002249 2.5764728 2.4267755 -5.090979 -1.2527156 1.9927926 8.968244 2.6316414 -1.7433653 0.46221083 0.4113263 9.800716 -7.4153275 1.6684766 2.957594 6.3789067 -1.7232885 -1.2107196 -0.17222616 0.3311745 0.29813707 1.4989524 2.629775 4.575202 0.42972565 -6.572513 -1.9114578 -4.4907026 5.4756722 -1.1645763 1.8437917 3.4302647 7.006874 -4.570414 1.6282215 -9.020899 -4.4905734 1.127581 0.14047974 -6.1648026 6.2666006 6.635343 9.02607 11.119622 2.0364108 -0.7029093 0.11801319 7.419526 -16.807264 9.385162 11.835255 -5.2058573 8.150068 8.769456 -5.270084 -5.657565 4.071566 9.765966 -3.710277 3.5647473 1.3693128 12.368684 4.440368 -3.235726 -0.0452801 2.3620362 5.8517885 9.726016 -13.6266985 -4.659225 9.951234 -7.521059 -0.2744786 -0.002973348 -1.1335942 -10.001713 2.7419188 -2.0366843 2.1154838 3.666323 9.408404 13.760339 -3.6007476 -11.526149 4.3817697 -2.6447756 -5.1887245 7.757055 0.36110052 6.636943 8.617678 -3.8892107 4.935055 0.87604856 7.7346106 0.6131848 1.8262482 -2.3960261 2.187296 12.316664 5.4444466 -6.3465443 -5.8723392 -0.636907 1.7660656 -6.4395905 0.84795356 7.0778637 2.6612277 -2.8245332 -2.503676 4.959133 6.35818 2.9402 9.845366 0.4325232 -0.93554664 2.2519813 5.478117 5.457778 4.266681 5.563291 1.8568665 -1.4198086 1.486664 2.4480498 2.6378508 3.551483 -4.7492065 0.53305274 -4.1728325 1.99707 -1.1520827 -1.354032 1.3443885 4.7960596 -8.753165 3.0639286 -1.6523229 -0.86491346 -5.937456 6.085044 -4.4098344 -3.097687 6.8756256 -4.973055 5.7211437 -14.975401 2.6987536 -8.0541725 0.15732242 -4.490054 5.942339 3.1641371 1.3394804 -0.7082341 -4.3537254 2.677246 -0.6062317 10.279319 -1.8075424 -8.483382 -6.4143496 -2.7705424 -1.8930246 0.77829623 -1.7660578 2.4891195 3.2220488 -0.6882316 -1.4892795 -4.7272654 8.136123 8.728273 1.7829667 -2.5801544 3.377187 4.192627 -2.744712 8.722884 -4.383531 -8.75838 -4.8619266 2.8231823 -5.3387303 -2.776485 -3.1366756 2.2472315 1.2637929 6.465634 -4.0406814 8.259584 -2.6740777 -4.161802 -1.6180186 0.1817103 1.4095483 1.2707857 12.411467 -1.0894022 -0.39740068 6.274808 -3.2074645 -5.796189 4.328697 -1.0296001 1.6534387 7.701041 4.348603 -1.4401013 -3.6624079 8.575591 6.20094 5.4984303 0.097223684 7.612135 -2.1083612 3.1831255 -4.891359 2.1555636 -0.1054532 2.003945 3.567582	13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid in which the chiral centres at positions 14 and 15 have R- and S-configuration respectively while that at position 13 remains unspecified. It has a role as a human metabolite. It is a conjugate acid of a 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate(1-).
10673616	1.4602731 7.9212437 0.50199586 -6.0067663 -6.6957297 -12.436471 -5.9987283 -0.6685267 1.1047852 8.0478945 10.840597 -4.712699 0.0968945 7.941303 4.5866413 -2.6142066 10.64583 -3.0484142 -22.140913 7.373191 -3.3101737 -16.43216 -9.716006 -4.8472457 -11.350219 1.8428175 3.7435665 16.675898 -0.46774444 -10.682615 3.0913713 -3.7998013 -1.8624494 8.866053 19.72629 1.7733598 -1.4469968 8.357404 -1.2191494 -2.125372 -4.5266833 4.600747 4.3591495 -4.896135 -5.007393 -3.2851052 -0.9684913 1.583835 -1.0140952 10.868132 10.197318 -4.4033785 7.1421566 1.1733875 7.819712 4.03986 -5.810192 8.009201 -2.1323452 -3.2419994 5.2667365 -5.4380126 0.38727614 16.059013 -6.10642 0.632511 7.2225466 5.4786563 4.8732963 -9.484707 -0.68979037 5.3311844 -15.350171 2.4472437 0.17298478 -1.8016837 -13.729339 12.021073 3.075609 6.542814 -11.338919 -1.48956 -0.66624683 10.26312 3.772952 -7.4977756 2.3594208 -5.389261 12.872632 -6.018734 0.4877577 1.3057103 1.2982783 3.3956187 -5.0796146 2.2878325 3.7531562 1.9527129 -1.5636307 -4.2054 9.767455 -6.9014235 -10.0867815 -1.4231274 7.536115 6.110504 -3.3615854 -5.42329 -1.9882362 9.353206 -7.896762 1.2290902 -4.1074996 -5.004514 11.259363 -7.527117 -4.444529 6.616784 7.8885436 10.547825 5.2848015 2.4490228 -0.501196 -0.08323091 9.520146 -21.129972 16.670162 9.811169 -9.019233 10.2683935 2.9418793 0.8437226 -16.004843 12.239735 16.50717 0.202549 3.150974 0.23579843 17.030787 12.095349 -1.3300035 -0.8314126 -0.30989394 4.588299 9.519932 -14.287602 -8.422934 12.497013 -11.25177 -3.3970127 -1.9879057 1.3159449 -12.363913 6.321038 2.9467018 -1.9554795 8.007122 8.503223 14.497059 -9.655514 -14.00287 3.4307835 -3.1369681 -6.6121774 -0.029116869 -0.854331 19.191956 12.468517 -12.65367 -1.2713693 2.8011308 14.886046 1.4143196 2.7854586 -6.947292 -2.713817 9.24467 9.792563 -4.280582 -2.6275294 -5.870643 0.10592983 -13.7126875 1.7815894 2.9349725 -0.2790728 -7.011813 -0.88230175 2.2145913 1.1665499 7.81748 8.159964 3.8386862 -1.4325097 8.145156 3.4700344 10.593155 -1.3805226 5.582903 5.5732203 2.6848023 1.9104526 3.7824154 10.96149 3.4621336 -1.8676957 4.195616 -3.1124086 3.827648 2.025715 1.7658643 -1.7930672 -1.015947 -10.009031 0.99470896 4.6801434 1.9305 -1.3719524 2.0536044 0.9708353 1.535611 0.021284372 -4.2900896 5.3067636 -7.1038146 -1.3643295 -8.832434 2.7417123 0.53868043 7.7228436 2.1693292 2.6860983 1.9553459 -1.3396052 0.35737252 -1.5162915 4.2953644 -2.1766238 -12.608405 -11.118603 -3.2078671 0.5253887 -4.290683 -2.45756 1.5507369 0.97748435 -2.5656567 -1.8994143 -6.0753593 -3.1394944 6.6559086 2.493366 -3.0121486 7.6401415 3.204292 3.5008483 5.73544 -6.17352 -3.856044 1.4776002 -6.4982557 -3.262205 -4.5596213 -2.238469 -2.1052587 0.8883305 7.2020607 2.1902986 8.480686 -3.2366147 -1.4085611 -5.8982525 -0.63013905 3.9268632 7.35421 5.717522 -0.6485283 2.519197 1.6876866 0.9638791 -12.149672 2.3599715 -0.83019906 6.3778343 3.1913884 -3.9172487 -9.200387 -2.707332 11.652851 6.960358 5.198614 -5.035484 14.97743 -1.7316794 -2.757787 -14.711194 0.74221575 -2.3892384 3.7613335 5.6810403	FR901465 is a spiro-epoxide with potent cytotoxic activity against human tumour cells. It is isolated from Pseudomonas sp. no.2663. It has a role as an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, a member of pyrans, a secondary alcohol, a monocarboxylic acid amide and a spiro-epoxide.
10459	0.7760504 2.606573 -0.22167364 -5.545813 0.5643141 -4.6362824 -0.7230085 5.315953 -3.607952 2.2006948 2.170304 -6.9210606 0.48128107 -2.9987574 -1.711731 -4.0167274 -0.28819117 3.6912658 -7.0536537 0.38456315 -3.8192277 -3.5069058 -0.414003 -10.777104 -1.3906673 6.1686845 0.9417539 6.035339 -4.8419037 -4.82543 -0.55084777 -3.6426606 1.2862284 5.9751973 3.8498206 5.32201 -4.000356 11.648687 -1.0418253 7.3390923 -3.1404195 -5.1565833 -0.0041315407 -1.3500576 -9.090285 0.10909332 -2.2335966 2.7886925 -1.2795882 5.240472 5.0111127 3.0691895 4.3698025 5.997925 3.622695 -4.6451945 0.9180756 -1.231667 1.3585733 -2.549624 -0.7727426 -8.660553 1.228989 9.385876 2.7499764 0.34976023 -0.106238365 -0.23274165 2.9535384 -1.4696565 1.1389892 0.08004365 -3.4431891 4.2185144 -1.759305 -1.5019586 -1.1762226 3.5659068 1.005552 1.4873497 -5.145787 -3.607298 -0.16581148 5.404392 2.1517134 -0.9145207 0.90242356 3.535944 7.8899403 -4.2439547 1.1725256 5.6921077 4.4370875 0.6101124 0.82052827 -1.1321789 1.0487089 -1.3075418 2.6117373 4.9774194 3.712541 2.723886 -4.7406216 -1.755563 -6.89637 4.111314 0.0037148744 1.1445798 2.8761227 6.6489997 -3.0399346 4.9258513 -6.233809 -1.4388252 0.19698521 -1.3609856 0.50005686 3.432063 3.28131 7.9659905 7.5683794 3.1526089 -6.1635566 -1.1230868 2.1701643 -9.700646 5.1370964 7.728833 0.40077072 3.6254413 8.415566 -5.093387 -3.1115987 2.4057734 5.4081464 -1.7257953 3.5022283 2.4815445 12.587082 -0.63003355 -5.27968 1.2042406 0.6020962 5.0149045 9.153218 -12.658799 -5.4040933 8.360039 -6.288518 1.789284 2.995453 -1.087872 -6.2360177 2.1703453 -3.8629684 3.3244352 6.3859715 8.444016 11.870642 -0.41106704 -9.511401 1.8120022 -4.278313 -5.6135097 4.9269986 -0.5617711 6.4111214 7.5486364 -3.9584072 5.4028406 3.021604 5.4825044 0.2955401 0.84656 -1.7806058 -0.6350764 11.463796 4.4516816 -9.673943 -9.581067 2.3197906 -0.677603 -4.990073 1.9322875 6.5969205 4.3985205 -3.163763 0.47090125 3.7920918 7.471781 4.2931347 9.496307 -1.704454 -1.1451229 -1.8996814 1.5437267 2.0535576 6.1459737 4.6877723 0.112682454 -7.4725413 -0.46763787 2.6645596 4.268481 0.023630295 -6.8832436 1.6965241 0.8166178 0.92624503 1.180189 -2.2624633 0.67659175 3.841293 -7.866753 3.1817715 -2.1838248 -7.5381756 -2.4126215 7.928065 -2.4930947 -2.7924042 5.4038253 -5.473568 5.095523 -14.101503 1.6604836 -3.4178565 2.5259125 -5.9019465 5.9199915 -0.18907413 1.3188303 -5.785996 -3.5423703 -0.119673274 1.1284287 8.95907 0.8635933 -3.8157854 0.9414123 -0.6954751 -2.537523 0.9553375 -1.007214 2.391656 0.2604887 2.3853755 -1.9757538 -4.0345535 4.4759793 6.2657404 -1.0957544 -2.64248 1.8212526 0.4435367 -2.1103008 5.980318 -6.0773177 -5.40582 -4.3599863 1.0298625 -6.2252364 -0.18033047 -2.7887614 2.6513448 -0.052044153 1.3325257 -6.2049365 5.434013 -3.5920815 -5.270861 -1.5217872 3.3663547 3.6209595 0.42639732 8.409628 -4.422575 -3.7082393 3.0349314 -3.9400952 -5.5254183 -0.2887321 -0.357958 -3.3699443 6.024443 1.6992617 1.071036 0.101447225 5.881049 3.7096603 8.180108 0.20627634 4.830224 -0.022484258 1.7877121 -6.2852945 4.975497 -1.0640466 5.8787184 5.090669	Hexadecanedioic acid is an alpha,omega-dicarboxylic acid that is the 1,14-dicarboxy derivative of tetradecane. It has a role as a human metabolite. It is a conjugate acid of a hexadecanedioate(2-).
65743	-1.4826019 3.6548991 -3.3642833 -3.5305886 -0.9208077 -3.622768 -3.8617299 3.5122917 -1.3638471 1.4045324 4.110364 -4.6738553 0.69381946 6.03587 1.4117516 -3.8325493 3.721025 0.36134285 -6.058306 3.6492255 -2.7423499 -1.3923268 -2.3812282 -3.0118566 0.33024785 -2.9948378 1.331313 4.6950607 -2.0754375 -5.819808 -0.4369724 -1.5196942 1.7402152 3.23356 0.15253729 4.6140885 3.5621877 0.5441394 -0.48519987 0.8543835 -0.63214934 3.25142 2.2955797 -3.173694 -3.370689 -0.17748079 5.36178 -2.1763582 0.5740204 1.5588408 5.628959 -0.3874777 2.1643236 3.1633515 -2.0521348 -1.7254065 -0.7232698 -3.3401012 -4.2310643 -1.7251056 2.3643138 0.09003554 0.9401738 1.533503 -3.031945 3.044268 -0.3540958 1.7373114 -1.5042055 2.5796704 1.173298 1.1922615 -4.080563 -0.6857905 -2.287433 -1.405467 -3.009787 3.3157213 5.3492236 6.370878 -0.43869072 -3.1904283 0.23478235 3.7612762 -1.3775737 -1.5774326 2.1290915 -1.5261775 6.150117 -3.058794 -2.9234943 -2.5491526 0.60033834 2.5452747 -0.7320076 3.7482111 1.0131799 0.6026087 -4.1621237 0.729533 -1.7559513 -3.5164652 -4.3981757 -0.15230185 1.270748 -0.2747643 0.75596774 -3.589621 -0.66466993 2.7780135 -1.8059207 -2.748646 -4.2136807 -2.8305361 4.540836 -3.413077 2.892847 2.698786 0.6817078 4.952497 0.5349717 -1.9607825 -2.4794369 0.05331687 5.447271 -4.5930605 6.305301 3.8699121 0.9156906 2.911219 4.9420485 1.4423828 -7.952404 3.8375895 5.8293986 0.73491055 -0.8641209 -1.9743588 3.514285 6.490802 -1.1792243 -1.1668175 -0.82712257 2.5114653 8.432232 -5.082081 -3.0637195 4.300366 -4.6458607 -0.096276134 6.0459633 -4.2099953 -9.886879 1.937001 -0.97938967 -3.0956488 2.4560976 1.1713911 2.4818056 -5.3100142 -2.6802757 -0.9003108 -7.71473 -2.7686722 2.690313 -4.3827724 8.800641 4.254782 -4.2976046 -2.8653963 0.49264717 -0.24236631 6.404091 0.23032692 1.976783 -3.672903 4.3179727 3.4667192 -4.570834 -0.14246337 6.1927953 -0.014690846 -2.5230553 0.44191808 2.5166185 -0.61666924 -5.5274315 4.758905 -2.2905083 0.15795279 6.487034 -1.1957183 0.23928198 -2.596655 -2.567163 -1.5399685 0.6065184 -0.9549374 0.1730514 0.6543178 1.3302112 -6.941372 0.05593434 1.7850995 -1.0392647 2.4718165 3.1105075 -3.0558949 4.617727 2.5427139 0.90007114 5.2879386 1.3120328 4.235624 2.781846 1.6386656 -1.5768504 2.127995 -2.2292566 -1.3487182 2.1213515 -5.6041923 -5.5771184 -2.3090107 -5.3553643 1.0302945 4.383989 -2.5344753 -0.19830357 -2.2677104 0.6149301 6.0015545 0.4565304 -1.9845521 -0.86021733 -0.27624345 -1.7337267 0.062532336 0.22762838 -1.049371 0.8426495 -4.1444407 -4.124108 -0.8050786 -0.27770382 -1.5499403 3.3681893 0.276277 -4.5221434 1.775705 3.0655322 5.912568 4.588622 -1.4702815 -4.786306 -0.113090366 3.1177115 -2.2805278 1.1924794 -4.659137 -0.2545526 -2.805977 -4.97943 2.154473 -4.8485084 0.27541268 -1.2863547 2.6772401 1.2214938 2.532193 2.913111 -2.4927886 1.663741 6.845778 6.5100403 -3.9438295 1.8227 3.9985135 -0.71663445 -0.44024697 -7.1650248 -2.3487608 -3.5477993 4.7940373 3.4916804 -2.2869375 2.1007137 0.3219229 2.9834998 -0.3588584 3.0253954 -0.9017033 7.276539 -3.917396 0.25617856 -6.162662 0.07239574 2.3991437 0.9480044 2.6756158	4-acetamidoantipyrine is a member of the class of pyrazoles that is antipyrine substituted by an acetylamino group at position 4. It is a drug metabolite of metamizole. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrazoles and a member of acetamides. It derives from an antipyrine.
23259413	-0.9915503 4.0301156 -3.5787406 -3.2796445 -0.69892305 -4.2778797 -5.6565924 3.793003 -0.24920905 0.84076166 6.7925916 -8.612616 1.475827 14.679577 5.862781 -1.9571111 7.6976967 -0.11836253 -13.429009 3.8721805 -3.849227 -5.9770393 0.19343461 -6.2430487 0.7298789 -1.5371313 -0.19066551 11.516246 -4.1080923 -3.0497081 0.38585383 -0.6560564 5.4732275 4.4052877 2.0950537 6.127976 0.7003548 2.7510478 0.19124326 -1.37906 0.3480686 1.3937407 0.4873203 -9.854728 1.0836976 -4.2168045 8.7710905 -4.6382737 2.3355513 6.6355224 6.1828146 -0.7413362 4.396316 6.2669554 -1.1033523 0.7140169 -4.6330256 -7.1854987 -4.494684 -1.4141185 -1.9118731 -2.7204826 -2.616622 2.5271792 -1.1265991 0.22003338 0.305212 3.785624 -0.041866243 4.0141034 1.288541 -1.9261005 -1.6758416 0.159618 -2.629019 -3.8687663 -5.7657657 10.449275 8.858712 8.563088 0.26900923 -5.6037254 1.4087398 0.023427807 -0.25388157 -0.47826314 -0.13020417 -3.242709 9.634489 -4.6748705 -3.452994 -4.9880695 1.0661033 -0.61700463 1.8435233 2.7081432 2.5037482 2.0756085 -4.4071426 0.066644415 -1.8759856 -9.0876045 -8.594068 -3.361668 5.7394147 2.272324 2.1758955 -6.075025 3.3632257 -2.2966928 -4.4006934 -1.2262201 -5.3148856 -2.3614972 6.33685 -4.6714196 2.99955 -1.8266739 2.383301 7.469709 4.0317698 0.38732812 -5.607642 -2.9395921 7.832555 -8.419773 6.504467 3.2570024 -3.2133892 3.6631398 5.462118 1.7774278 -8.082176 2.599348 9.839228 4.0244145 -2.0676773 -3.277553 4.1683636 9.819602 -3.9071014 -2.6348805 -4.028152 5.9894543 9.865965 -7.4153147 -0.9986574 1.9399748 -7.7481384 0.4953785 8.460147 -3.2275155 -16.187614 2.4951348 -3.379065 1.1854465 6.4889402 2.4565134 1.2610192 -8.709246 -4.6488166 1.4166205 -2.3525596 -5.341154 9.0104475 -3.5694883 10.889414 7.0562162 -2.7306519 -4.371538 -0.3398021 2.2278986 6.886306 -2.076125 0.702379 -2.6564658 4.452614 1.4065359 -4.8167653 1.570909 6.19939 -1.7475997 -7.3312836 -3.7226596 3.5902634 -2.5587714 -6.1835027 4.2140865 0.5292674 1.3386024 5.8218317 -0.8575859 0.21432139 -0.5456484 -5.4463096 -2.1382518 1.4725623 -3.144084 -1.2672347 -1.8876822 -0.6830216 -8.989015 2.3237317 4.1302485 -1.2076128 0.68826663 -0.7258887 -1.9130394 6.8802967 2.7679605 -3.192853 7.148955 1.5769078 -0.3261369 3.3664663 0.4746261 -1.4328014 5.820113 -0.26894242 -4.231032 1.4543769 -9.084509 -7.062726 -0.69860655 -6.774372 -1.3868994 10.202116 -4.054252 2.0756788 -6.1431847 4.124338 9.382486 1.6753128 -2.721871 -3.318437 -0.0009110067 -2.476221 0.09326747 1.9013005 -1.8973843 1.0381263 -6.126496 -4.4823275 -0.47599638 1.3456274 -1.3426893 4.5948434 0.7414189 -2.9552448 2.3576026 0.44705787 4.8273067 4.431065 -1.672886 -4.9041276 -1.4492445 3.8213964 -6.9334464 1.5535288 -7.202481 -0.77842975 -6.0374317 -4.7660756 5.5672274 -7.6657586 1.382388 -1.4916084 1.0773689 -0.51220006 5.7557297 4.305563 -2.371673 1.210023 8.959448 10.112334 -4.002671 5.1753364 6.4016213 2.738645 -0.87641644 -11.011014 -7.681226 -8.312187 7.849086 6.23635 -6.2541046 3.7589939 0.54723597 8.249627 0.3607 1.6009996 1.9605943 9.574071 -2.877957 1.6155802 -6.114386 2.3744626 0.3389045 0.5692723 4.928467	Methylophiopogonone B is a homoisoflavonoid that is 4H-1-benzopyran-4-one substituted by hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a (4-methoxyphenyl)methyl group at position 3 respectively. It has a role as a plant metabolite. It is a homoisoflavonoid, a member of resorcinols and a monomethoxybenzene.
5282965	1.3582429 7.4303536 0.08487156 -6.452472 -0.8843042 -7.1940546 -3.9164326 4.833413 -5.5342937 2.8708715 4.916578 -9.058657 0.12825832 0.86751556 -0.13034874 -3.0829394 0.053123273 2.1841547 -11.282476 2.4988053 -6.3340364 -5.521534 -1.0814348 -10.74316 -3.9481556 6.5725455 2.8950214 8.063564 -5.808206 -6.5762167 0.55181414 -4.5942664 -1.2841425 6.9403663 7.605948 6.529591 -2.9182067 9.180611 -3.867536 6.1221414 -2.505053 -5.716485 -0.4469591 -1.2078599 -9.567901 0.9563051 -1.8739834 3.2698293 -1.8198695 6.6341443 6.1714735 3.4605618 4.8250566 5.414551 3.8882442 -3.8417404 2.0966296 0.9944569 0.37513593 -4.3367605 -0.7737535 -10.700629 3.3903444 10.218618 2.559218 0.24297279 1.9509034 -0.83279186 1.3913224 -2.4851713 2.4007955 1.7969313 -5.384651 3.7140965 -2.955373 1.2881738 -3.328637 4.928433 1.7341099 2.2472508 -6.287028 -2.3544261 1.7686632 6.2459965 2.1805747 -3.741022 1.8972943 2.4513931 10.269921 -3.8683317 1.6033763 1.9375031 3.9244654 -0.7288867 1.740219 2.4978342 -0.40507886 -0.049365267 0.6375284 4.0539064 5.217682 2.391807 -5.656956 -3.8819482 -4.1727123 3.0893078 -2.895248 4.275335 1.7000043 6.5868897 -5.3707027 0.7019174 -8.256061 -2.4457576 0.95328915 -1.7115358 -3.681948 4.9160295 5.1039524 8.976743 8.735254 4.0441008 -5.573958 0.83174264 3.4064052 -10.243323 7.154111 10.481418 -3.3293617 3.5593505 9.325366 -2.8663547 -4.087583 2.0427473 6.8912897 -4.3930907 1.5345516 1.5768962 13.2164135 -1.0245302 -4.3572235 0.88837844 1.4544036 6.318225 9.069422 -13.119068 -3.769568 6.774071 -5.6843305 1.5079286 1.185039 -1.731347 -9.1273985 3.8743088 -2.4518266 1.4135523 4.599662 9.338519 11.660755 -1.2858742 -8.445211 3.5027943 -2.4194236 -6.4586277 5.452364 0.6748996 7.1020846 5.092712 -3.0130417 5.585997 0.91226196 9.984734 -0.73076475 -0.35871065 -3.6153455 0.42701775 12.557792 6.606052 -8.653134 -11.666925 0.56982875 0.06559728 -8.02937 2.2257228 7.064142 4.153336 -2.7690687 -0.9042441 5.8388605 7.969325 3.849104 10.565944 -1.474686 -2.7170997 1.1001569 2.9512668 2.9747243 4.6045566 3.9039757 -0.3847789 -2.942128 0.9643028 2.625442 2.4314215 3.2268589 -4.8003497 0.003229279 -1.5862335 3.2166288 0.26067892 0.29748154 0.1594101 3.782623 -6.3896556 0.8498038 0.091064095 -4.7257905 -2.5583649 7.050756 -3.9652047 -2.7379124 4.254894 -2.7728336 5.052872 -14.242213 1.7102585 -5.834886 2.6386464 -5.7016144 7.4080453 0.7279108 1.5231564 -3.1690178 -3.6471572 3.524138 -2.9735003 7.698682 -0.47850996 -6.069387 -2.687775 -1.853956 -2.456262 2.602715 -3.27255 5.792805 2.6865687 -1.5698848 -2.9567344 -4.7505717 5.3666415 6.9255776 0.8500233 -0.88538104 4.9861245 1.1625761 -4.0418897 6.997113 -3.4178374 -6.0798593 -2.0597048 3.4490783 -4.8346353 -1.7949353 -3.4082966 3.7892106 2.6927662 4.4694705 -3.9667208 6.830217 -4.0363526 -1.7277796 -2.8310695 -0.9229544 1.3304262 3.6668503 9.773598 -2.5851455 -1.9062148 4.9808564 -2.718507 -5.346321 1.893058 -0.105845645 1.0739585 8.840617 2.6683228 -1.3590068 -0.3880914 7.334272 4.488949 6.5533805 1.2425331 7.0856843 -4.232359 0.14229108 -7.211419 1.8646626 0.13023359 3.906739 3.4999225	9,10,13-TriHOME is a TriHOME that is (11E)-octadec-11-enoic acid in which the three hydroxy substituents are located at positions 9, 10 and 13. It has a role as a human blood serum metabolite. It is a TriHOME, a monounsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
119058201	5.314966 7.367432 2.4945781 -4.441993 -1.7092396 -8.642375 -4.1271386 3.3549144 -5.882866 7.2082496 9.637398 -7.3009634 2.558899 3.176441 1.9430114 -5.7919 3.608057 3.9687405 -13.5031395 4.0308356 -4.6384234 -5.7000675 -4.0212536 -9.484794 -6.152139 7.3645577 4.222078 13.181122 -4.7295704 -7.1274195 -1.9375888 -5.5425262 -2.6725721 6.0341353 12.632471 5.2875013 -1.7958393 8.546018 -0.4714744 5.125612 -0.9689235 -5.59752 0.6322546 -0.43407375 -7.904108 2.3182049 -0.920074 1.4332402 -2.194637 4.102332 7.16109 3.547876 6.2424994 5.5312576 3.9883518 -3.8842692 -1.2958474 0.45432043 0.3876014 -3.8786106 1.2580478 -8.191965 -1.7816573 9.362986 2.3978763 -1.5056046 2.782551 0.8828696 5.761168 -9.532991 4.5685306 0.17317449 -6.8243513 1.9579092 -1.0654547 1.0718175 -6.9414964 8.104944 1.0477277 3.1811776 -4.528026 -2.0243194 0.8553826 8.367589 2.0389352 -1.1413146 -0.40164113 0.9843523 7.987341 -5.9616556 2.7624626 4.4794908 6.211718 -1.8518095 -2.655249 0.3245542 0.90548253 0.47110972 1.3799559 1.5447984 4.5371323 0.36264843 -6.9452343 -1.792747 -5.0178676 5.9153028 -0.9076243 -0.59299505 4.292381 7.783499 -5.9663873 1.0784594 -9.755209 -4.2818174 1.3136239 0.77494395 -5.1301413 4.092622 6.7042174 9.57329 13.173949 0.5826283 -0.31482416 0.34765607 7.368823 -18.632881 9.987333 11.026053 -4.552864 8.444621 9.339491 -5.6381345 -5.205804 4.2736278 9.282307 -3.822165 3.7077107 1.7259378 12.49373 4.5360465 -3.7753272 0.21909706 3.511846 6.8289547 10.712619 -12.464527 -3.9455874 9.365876 -6.8175297 -0.5912218 0.15884534 -0.43031946 -9.997342 1.4106952 -1.2482135 2.0475545 2.3659766 9.479187 14.226478 -2.474011 -12.737029 5.8505583 -1.8478054 -6.4582477 7.458618 -1.0338209 6.34191 9.832693 -4.72906 5.1642165 0.81873244 9.253793 -0.82809067 2.3568575 -3.0225906 2.1236532 12.931166 5.4479856 -4.9669394 -5.9677887 1.7558408 2.9992008 -7.6536403 -0.662011 5.820433 2.72308 -4.3239717 -2.181524 4.411969 6.314712 3.9416788 11.369157 0.80045086 -1.6362158 1.2872114 6.752521 5.4386907 3.6590452 5.725134 1.5628759 -1.45328 0.7018673 3.0889983 2.6746294 4.672521 -4.6657696 0.48326802 -4.577014 2.306989 -1.3633369 -2.0098574 0.77013063 4.034828 -9.1636095 2.6046386 -2.03023 -1.0408652 -5.946088 5.814687 -3.6879892 -2.1017995 6.2785077 -4.2853727 5.420722 -13.954291 1.3107697 -8.019978 0.026123106 -3.8302348 5.7641234 4.1238565 1.8557906 -0.2660569 -4.328904 2.9100623 -1.4255368 10.33622 -4.2614326 -7.8037586 -7.529016 -1.9088176 -2.2955017 0.25234026 -4.057426 1.9756181 4.5618773 -1.2333343 -1.5575012 -3.9279606 7.05851 8.377315 2.8783002 -2.060456 2.881128 3.741394 -2.0311973 8.724155 -3.9846685 -9.093818 -4.838982 3.5674438 -6.830527 -1.5028285 -3.0444624 2.9683762 2.3535688 7.333597 -2.8856676 8.619546 -3.0543065 -5.5904193 -1.1081712 2.6800916 2.3578854 2.4653547 11.509953 0.5890669 -0.074560925 5.266152 -4.224293 -6.270445 3.9866 -3.9607081 0.2953227 8.265318 3.560923 -0.6773734 -3.3207655 9.473799 5.49929 6.916008 2.0275934 6.842987 -1.2448004 2.7405422 -3.6313431 1.4102784 1.8648583 4.224966 3.5911188	(8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid.
9846868	-4.8024597 7.8350277 -2.8399465 -7.270597 2.6240046 -11.285467 -9.328918 6.8567443 -6.720554 1.610969 6.0125403 -9.529049 2.992379 7.1409645 5.0499697 -3.7294927 0.9289222 1.8957386 -13.156876 5.5909014 -10.359737 -3.3083918 -1.558598 -10.824764 -0.41324386 -0.40038198 0.01255092 9.321664 -5.173536 -8.335974 -0.6402253 -3.994125 3.3774328 4.8470936 0.5683477 8.080641 3.3512115 4.0733247 0.26021078 3.9263456 -3.6784792 1.0584939 0.62882096 -5.2928557 -7.2106147 -3.908077 10.40701 -2.6937852 -1.7877619 6.4304585 10.028352 1.2768313 5.370563 5.9940896 -1.2726694 -3.8313942 -1.5147208 -5.606146 -7.500064 -1.8157938 -2.043055 -2.4638827 2.923421 3.8734639 -5.401241 4.8232927 1.4642239 2.7894356 -2.5290554 2.8784385 -0.21507552 6.9757185 -6.1762195 -0.50789726 -4.6575437 0.31433088 -7.93854 5.2458606 8.693662 13.006952 0.514738 -2.7581415 1.252593 4.385612 -0.63233477 -3.3944824 3.1255658 -1.8514829 10.820842 -1.9833256 -3.9588184 -7.3130255 -2.3372488 2.105076 0.6081369 2.4742782 -0.5512017 0.17019601 -11.542372 1.0204208 -4.802118 -2.2357306 -7.3644366 -4.939575 5.4315042 -2.0682516 -0.25823435 -5.7566967 0.8573578 3.9986544 -4.917905 -9.343667 -7.3404465 -1.6595379 7.549436 -5.5825734 6.6768847 5.2133794 3.281376 10.554542 3.075898 -1.6029636 -8.262027 -0.31861335 12.100885 -9.795489 10.813938 12.189364 1.5087618 1.813005 12.752854 0.92347354 -12.449433 4.697108 10.037301 3.7820292 -5.96683 -9.799745 7.5276403 8.383151 -3.299512 -2.8036 -0.15200442 8.669902 13.405205 -13.62071 -2.2594647 2.4235897 -11.98037 1.7921478 12.204941 -6.2220907 -18.418688 4.089519 -1.3625263 -3.1947455 6.5114675 0.06609591 3.1690176 -11.71907 -3.3046687 -0.24347295 -7.6106596 -6.4215913 7.644708 -8.346595 13.983463 5.3246627 -5.191604 -5.414818 -4.4570336 -1.5990233 9.272545 -1.2040745 4.6660542 -7.176141 8.293751 4.0282097 -10.971673 -6.169355 13.379769 -3.1797357 -6.7977433 0.070971355 9.3773 1.3881494 -10.45622 5.8837895 -1.7334694 3.8918061 15.021728 0.33777598 -0.45586643 -5.666406 -8.296111 -4.333123 4.552579 0.6448572 -0.30804402 -3.1840458 1.5754542 -14.462028 3.1080124 5.354407 -1.9498655 3.3431847 4.3911953 -1.578443 11.911385 5.8676233 -0.24861851 9.966216 2.9940014 2.7011847 8.552213 3.4894998 -6.2021904 4.496482 0.07939147 -3.5060341 3.0013871 -10.80937 -11.618952 -3.897298 -13.31118 2.0815132 7.708178 -2.5415483 -0.15902665 -2.583088 -0.6068611 12.2664585 -0.80094916 -4.821389 0.22220075 1.7150836 -0.62823904 1.1351087 3.424889 0.33767983 1.193117 -5.4513254 -5.401207 -0.8476238 1.7115328 -5.5658274 5.5124836 0.26378688 -8.124639 4.4970303 7.349362 8.21444 5.88624 0.32447606 -8.950919 -0.21107128 8.392586 -7.125685 1.7675062 -7.892585 -0.19308381 -5.3745127 -7.96832 5.3381352 -7.769541 -0.5832347 -0.7328395 2.9455051 4.035366 4.181669 2.260178 -1.6907012 2.6090615 13.418134 16.101786 -8.3124 5.6621246 6.837658 -1.113857 -2.1402006 -10.521573 -9.156449 -5.326671 11.273762 8.824434 -4.627772 4.455016 -1.335974 6.7303796 -2.99056 8.28295 1.9263697 8.353355 -6.8791904 0.53925836 -6.975512 1.8826987 0.58367056 2.0587847 5.753314	GGTI-2133 free base is an N-acyl-L-amino acid obtained by condensation of the carboxy group of 4-{[(imidazol-4-yl)methyl]amino}-2-(naphthalen-1-yl)benzoic acid with the amino group of L-leucine. An inhibitor of geranylgeranyltransferase type I. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is a L-leucine derivative, a N-acyl-L-amino acid, a member of naphthalenes, a biaryl, a member of imidazoles, a member of benzamides, a substituted aniline and a secondary amino compound. It is a conjugate base of a GGTI-2133 free base(1+).
134160344	5.108106 20.300941 3.2515638 -7.2998385 6.2592387 -25.264755 -2.2980714 15.420668 5.551801 12.730582 14.233326 -16.162502 -1.630769 9.32207 5.2058735 -8.401605 6.955841 -1.6805118 -33.837933 14.378414 -20.87649 -17.983486 -19.769756 -17.282738 -16.643938 7.1165752 4.4020267 19.309757 -7.82255 -14.520514 0.41724193 -0.67937034 2.9716055 17.102348 20.414175 8.407897 3.0182087 19.441721 -0.90377045 3.8996658 -12.243226 0.20571345 -5.403953 -8.744337 -21.576862 -0.86871946 7.424015 0.91066784 -1.6614616 11.61901 20.632792 -0.41324484 12.477994 11.943615 18.551842 -5.678607 3.4577882 -1.131469 -8.442311 -14.204401 3.6552587 -14.3260565 12.771989 18.884241 -5.4804473 -0.6648339 6.7052655 2.6134415 5.3311954 3.6103008 0.26573747 9.314682 -22.65048 9.209626 -1.3297912 2.193492 -18.634615 10.358272 6.004014 7.6939154 -9.12517 -8.754375 -1.5238652 10.198904 2.5103683 -3.4480484 12.934734 6.74353 18.526762 -11.265614 -5.2865925 -1.3570656 7.730787 3.6588995 -6.11734 0.40875974 14.034743 -1.7401664 5.6996684 4.2324424 10.550409 9.139241 -12.338867 -1.915992 -1.55621 -1.991236 0.6685952 0.4280951 7.199701 22.8964 -18.387526 -4.717455 -13.563079 -2.6844392 13.103465 -3.3082647 -2.377416 2.844627 13.109919 15.228328 17.793344 0.24644208 -25.878922 0.44738233 10.5481615 -23.16451 29.764172 16.69882 -4.03906 20.537651 15.842613 -0.23427111 -19.007141 19.711103 26.986198 -0.5034923 7.697818 1.5203005 29.659792 16.159796 -3.1812167 -5.5357704 4.0914655 17.625717 28.364813 -25.507204 -7.9840155 26.825129 -25.351858 4.134858 16.044449 -0.65713274 -25.650507 5.7262015 -7.9004736 5.0253077 20.033424 22.076975 25.53275 -12.520756 -15.127937 1.3664036 -22.95974 -11.369601 8.548247 -11.049051 31.215921 12.795253 -16.114206 -2.086653 6.4843054 13.457448 11.913696 -5.924719 0.5993366 -7.851574 25.764513 10.950443 -5.3158603 -7.1382966 2.587892 -2.7036946 -7.0339026 -1.0042048 16.939596 2.8519032 -2.3701732 -3.2724714 3.1760514 0.8337916 16.440065 13.527737 3.008312 -6.173986 -4.7976522 7.0187726 2.9823864 -1.7971014 -1.8258057 -1.7294769 -8.609326 -10.147289 12.915946 17.287378 2.637053 2.1961515 3.1171834 -3.542815 12.205753 13.199296 4.6173067 3.7608867 -0.40550518 2.2657013 0.7907655 12.383081 -6.9361315 8.86978 13.698063 -1.6315802 -4.3729906 -8.696267 -8.91476 8.68427 -19.256859 -9.8068905 -6.411635 2.8707275 -0.21014255 -0.27469194 0.16102798 13.01561 -8.8512335 -6.3021126 0.29446757 1.7609378 18.94811 -3.7203152 -3.7767649 -5.155544 4.6274595 0.99846226 -0.6232501 -5.3339267 12.778019 -1.89922 1.199218 -9.366658 -4.7409263 -1.1501025 15.286498 7.8241553 4.8254356 1.5685867 -2.7133472 7.6350036 5.095207 -20.758924 -6.2440095 -2.2811425 -2.9060414 -9.921773 -5.076365 -2.0925505 7.3300786 -2.9917884 9.036781 2.0546749 9.57213 -7.1598215 -0.60670555 4.4063215 12.484694 -1.893622 22.968842 6.959638 -3.1299496 -12.690959 0.39784896 1.0910422 -0.43833056 -5.839754 -8.388763 1.0128262 14.087845 -9.681519 -0.8473208 -6.2303615 10.445308 -4.555634 15.950934 -3.6877446 16.279638 -7.2349043 1.7511054 -19.690296 -2.189076 8.210254 6.949821 8.173835	7-methyloctanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyloctanoic acid. It derives from a 7-methyloctanoic acid. It is a conjugate acid of a 7-methyloctanoyl-CoA(4-).
16109781	8.802636 13.819918 5.383797 -4.8120437 -6.9276733 -24.134499 -3.1353948 -3.8878396 19.409643 14.440044 12.3081 -15.158127 -16.40519 24.879778 9.743454 -2.0010893 27.126654 -12.092874 -38.503395 18.880743 -8.614042 -31.671692 -24.715508 -1.8751771 -23.7852 6.725296 -0.63803184 25.626028 3.090241 -14.050219 9.00974 2.0419643 0.90351206 17.496477 36.377 -4.8531218 -7.6351523 18.635294 -4.5716376 -3.2476008 -24.341547 10.245714 18.167995 -3.9388673 -5.4145246 -0.84484994 -0.6788767 7.2318907 -6.6871214 28.467299 15.284282 -14.381131 15.189093 0.8737077 18.597805 16.349394 -7.120664 25.091534 -7.5086927 -2.8172405 15.967689 -19.926933 -4.177559 28.797688 -11.6376095 -8.152365 7.887847 9.436342 2.211678 -16.713802 -11.135124 4.454841 -19.687984 3.3790364 8.879335 -11.250248 -17.231571 30.483469 3.7418408 8.674322 -14.005276 -9.884688 -6.3911147 14.798575 7.4948683 -9.496273 15.6969795 -5.420352 24.275957 -9.16982 7.6846666 -4.2699122 -9.433467 3.7221665 -4.121032 1.6191103 8.262766 9.376128 -8.210424 -8.71991 14.31455 -15.462221 -22.993216 2.6144674 20.795671 15.8473215 -8.650865 -12.407555 -4.115541 19.223614 -18.560266 17.188017 13.47973 -4.5537806 30.679987 -19.226995 -6.581075 1.6862962 20.603842 20.865602 14.544178 10.748927 -19.81907 -6.500481 20.1312 -39.57181 28.696999 13.174646 -18.999754 19.241484 -2.581762 5.207562 -26.346388 20.758692 37.636883 12.716657 13.443682 -0.4837938 29.577621 24.71432 -17.13665 1.5834934 8.978036 8.938301 24.2518 -16.114464 -20.893618 25.46866 -19.044088 1.356173 1.3333819 4.8400154 -16.02441 7.735828 7.958839 7.461931 25.874752 18.318708 32.649315 -10.566125 -26.122961 2.352911 -16.222357 -3.7696023 -11.646045 -0.3290535 48.17383 10.864673 -20.156116 -7.058014 12.650424 21.250212 8.397697 -3.7558837 -9.590456 -2.6805563 8.968381 20.034908 -7.0878844 2.1922219 -22.380598 8.800272 -22.194801 0.9790836 8.604136 -2.7545915 -0.15749067 -8.721022 6.553512 -0.7515143 17.084972 11.0639105 6.5501437 -0.640314 9.508239 10.1509 11.475188 -1.6613867 5.339713 7.4309387 7.29949 7.2021203 12.189785 27.14531 13.396591 4.182213 6.0384645 1.1812279 2.8859456 17.994236 3.6844325 -6.0642614 -20.270042 -16.911005 -2.3933423 11.611505 0.31706885 -3.512205 6.8176813 -1.6728506 5.732228 -12.06162 -6.8852243 9.483317 -2.1760778 -24.9233 -16.0275 6.558463 9.723065 14.898381 -1.3438885 3.2662137 9.679556 -0.8013294 -1.1872575 6.0765114 17.167822 0.5852519 -21.278002 -21.591038 -11.076021 -2.8124907 -10.650646 2.9698713 0.82298845 -0.38121927 -1.00666 0.8315304 -9.365074 -10.534759 4.8692126 3.9697418 -11.0666 8.699822 9.4928055 23.23517 5.429183 -23.58263 -4.4386263 4.2356396 -22.746658 -3.81721 -3.636743 -8.856878e-05 -2.070014 -14.26202 11.158617 3.93374 18.178053 -6.2667727 2.6183176 -1.6220328 -5.209605 14.037844 29.473467 16.869242 -4.5751534 -4.1919217 1.6734979 0.37270427 -11.883577 -11.770391 -0.018386126 1.630489 8.507302 -18.613846 -25.229809 -6.8549356 26.918951 10.443846 11.29778 -10.6664095 39.935406 6.256541 -1.4746289 -34.30605 -0.58393335 -10.380746 13.091373 13.414636	Ardisianoside E is a triterpenoid saponin that is (3beta,16alphaalpha)-13,28-epoxyoleanane-3,16,30-triol with a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->4)]-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from Ardisia japonica and exhibits anticancer properties. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a secondary alcohol, a trisaccharide derivative and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16,30-triol. It derives from a hydride of an oleanane.
38989218	1.0911336 2.819014 -2.9381843 -4.078192 -2.0064511 -2.2676294 -2.1760304 3.379207 -0.0772686 0.77130604 4.670462 -7.4115853 1.6094273 7.309145 0.8912197 -2.1309354 2.5123782 -1.8334149 -8.09292 3.0110238 -2.5933986 -4.0884266 -0.72393554 -3.3167899 0.115047604 1.1413797 0.3671193 4.13108 -2.7529716 -4.6230917 0.5453318 0.024309412 2.752325 4.4464216 0.41158497 4.475928 -0.18821868 2.916666 -0.1978786 1.6491638 -0.6363324 1.5838801 1.166689 -5.3716 -2.3242395 0.4584485 3.261693 -1.1302427 0.89184994 4.259725 2.471791 -1.5549666 0.13451265 3.3986332 1.237991 0.042659402 -0.8958947 -2.9084756 -1.4048526 -0.5481652 -1.5497433 -1.8647252 1.30036 2.3894203 -3.543888 1.2693752 0.7155361 3.5168667 -0.43839192 1.2642194 2.4019217 1.9591026 -3.1586976 -2.4725685 -1.8077589 -0.7498045 -2.8955352 2.4167538 4.875728 5.1932206 -0.52404255 -1.7456695 1.5383929 1.6792215 0.46440178 -0.83774084 0.39294145 0.79263145 3.6722486 -2.435109 -2.6254308 -0.32095784 -0.1476623 0.7497795 0.14352864 2.7723398 1.6809515 1.8362148 -3.3973112 0.9438046 -0.12450283 -4.662139 -3.8296254 -0.836472 1.0939287 -0.7165952 0.228628 -2.9648523 0.99055994 0.10857418 -1.6446272 -0.9073174 -2.704347 -2.1807466 1.8431965 -2.2627017 3.8025436 1.113986 0.70011663 4.21816 1.3855766 0.5578406 -3.0202553 -2.1645546 2.6572254 -4.746394 4.735955 2.1263852 -0.59484905 0.89855534 4.9775767 1.4569211 -5.5179353 0.756979 5.39764 1.1660371 -0.021762967 0.91900945 6.3099217 4.545669 -2.4707665 -0.89903945 -3.1708772 1.8377414 6.952606 -7.3114076 -2.147548 2.487335 -4.123261 1.5151656 2.514996 -1.7985936 -9.031368 1.1511914 -0.82024395 0.45309103 3.9053063 3.1929774 0.7507197 -4.2116575 -2.4414232 0.03929474 -3.0671237 -3.2749686 2.7115226 -3.2810636 5.1888337 4.3665867 -0.95930344 -0.01872994 -0.8000867 1.3838773 3.5653448 -0.38859707 -0.5331987 -2.312013 6.8354445 4.2988315 -2.37906 -2.169384 4.406 -0.24825507 -4.0867 -0.9663137 2.9920626 1.3006094 -4.2228413 1.7515197 0.786656 1.9250568 3.8521044 2.5106256 0.15119109 -2.8853326 -2.497644 -0.9412446 -1.8574396 -1.5562432 0.106883526 -1.848474 -1.7855155 -2.942112 0.32354748 0.8795402 -1.476266 0.5872959 0.74498284 -2.1835015 4.1259646 2.4984207 -0.31463447 4.2453337 0.5136855 1.9904407 1.6811509 0.23973605 -1.6294463 3.3587053 2.081844 -1.6323426 -0.79969317 -1.9623958 -5.4534025 1.2357244 -6.4557085 -0.6209645 2.6159246 -1.7804073 -1.1251496 -2.0582042 2.6934452 7.854921 -0.7427181 -4.1227713 -0.8520994 0.32643393 -0.09410318 0.42656818 1.0601922 -0.40925857 1.363757 -2.0365577 -1.6228393 0.36738938 -1.3223101 -3.0165565 1.4240125 0.4454818 -3.0810125 0.89718866 0.61814624 4.2730165 1.238265 0.29453596 -2.6885638 0.281069 2.8071182 -2.1335232 1.1711228 -3.3984408 0.34703052 -2.3232088 -2.2667153 2.8287318 -3.7592897 1.5911041 1.7656766 -0.45453602 -0.48849994 1.3024178 -0.24511328 -0.66911525 1.5826521 3.8819232 4.6704135 -4.4995956 1.5792161 3.4851928 -0.0071144104 -1.3061212 -5.1656904 -3.3273475 -2.3873086 3.816218 3.6895845 -3.1648703 1.6793119 1.6356193 4.13663 -0.09508387 2.8326101 -0.3779688 4.0532956 -4.1829705 -1.3250082 -4.7573376 0.26919067 1.6233726 -0.33586192 2.2323437	D-2,4,6-trimethylphenylalanine is a 2,4,6-trimethylphenylalanine that has D-configuration at the 2-position. It is a 2,4,6-trimethylphenylalanine and a D-phenylalanine derivative. It is an enantiomer of a L-2,4,6-trimethylphenylalanine.
446098	-1.4167962 2.304171 0.28495848 0.6575748 -0.33163452 -6.515317 0.32456923 -1.2204233 4.2514524 1.813712 -0.58150023 -1.6409928 -4.0723457 4.1124535 1.6521947 0.5175212 2.865021 -3.5403159 -9.362947 4.2313747 -3.2308576 -6.2321315 -3.5737572 -1.0341169 -3.799653 1.3087728 -0.10333377 2.033406 1.707757 -2.4626632 0.47820985 -0.0050738305 1.154324 3.8040624 6.369638 -0.43171936 -1.1480248 2.9208908 0.080076545 -0.48058823 -4.5757713 1.3358732 -0.03192983 -0.08390108 -1.2078527 -0.8237703 0.021782853 1.25674 -0.069113865 6.964165 2.5042474 -0.92020506 3.665958 -0.9600837 5.2842755 1.3309895 -1.5804543 2.98864 -1.2259334 -0.19167979 1.9476011 -2.1776576 0.27047846 2.0467768 -1.997083 0.14458969 1.5906638 2.4456859 -0.33249706 -3.0462468 -0.3276599 1.9370021 -3.7549975 1.6111176 0.4225422 -2.9601943 -4.95809 4.041265 0.24671102 0.85353374 -3.1133683 -2.2269258 -1.5368898 1.3014244 1.7209433 -1.486738 3.329007 -0.16065855 2.8920448 -1.2228849 -1.2142715 -1.0629799 -0.06495226 0.5870748 -0.69603145 -0.80475265 3.1280696 0.9369784 0.4183585 -1.5532343 3.5674534 -1.2238784 -3.9842534 0.2139145 4.5044627 1.985292 -0.17110813 1.1950085 -0.30344442 1.5924013 -3.3529387 2.4881566 2.236042 -1.0157053 4.3409176 -4.012133 -1.3152189 1.8220096 3.5932057 2.1632593 2.7917845 0.6640295 -3.7724268 -1.6792015 1.4784334 -6.391954 5.7322283 2.6697607 -4.902696 2.9037971 0.33451897 1.0967008 -4.998224 5.3718085 7.8292775 1.7400811 2.1979513 -1.2977825 4.86788 4.6775703 -2.2246833 0.70727056 1.4580668 1.3351095 6.7105427 -1.6101155 -3.727741 5.2744994 -4.6878614 0.4132509 2.823832 0.458687 -3.2699878 1.9281528 -0.6248028 1.1008933 6.783903 2.8756151 5.450683 -2.5416765 -5.3253202 1.0505651 -2.2184782 0.20127623 0.6426374 -1.219135 10.031767 2.4602003 -3.9824622 -0.27186584 2.7849777 4.098365 2.5678594 0.3745136 -0.58591294 -0.12879072 3.683664 3.6175833 -0.6201399 0.54636204 -3.6842675 1.1349574 -3.9116359 -0.6456023 0.40632087 -1.5704967 -0.18502507 -2.1301084 1.4204184 -0.24524632 3.2416065 2.422882 0.9368035 1.3586121 1.3278239 1.6379594 1.2947112 0.3866351 0.8124509 1.1481276 1.1777627 -0.08846501 2.059641 4.50602 1.6664715 0.27305776 -1.2728429 0.009178907 0.48180866 2.6754909 0.76493514 0.09613355 -2.2588263 -0.8913275 -1.1513023 2.9959602 -0.3862449 1.3327184 0.1484867 -2.1574025 -0.15547633 -2.1049275 0.15868726 2.6737962 -1.5371407 -3.827392 -3.2216654 0.23989518 2.2760153 0.8511677 1.0251672 1.860118 1.6947454 1.0137807 -1.4296148 0.22175844 2.7836444 0.5718026 -3.9487429 -2.5617034 -2.131524 -1.2133276 -1.9966296 1.2685373 2.4963224 0.7389965 1.6152858 -1.8361558 -1.5543644 -2.58957 1.4111505 1.5000858 -1.7184775 3.3077376 2.331941 3.6081274 0.3516981 -4.7125607 -2.0177345 2.012651 -3.9047241 -0.5234078 -0.12241614 0.2908205 -0.34043014 -1.2059761 2.5730052 0.6221007 3.1531482 0.067541525 0.2679551 -0.4143553 -0.04168784 -0.008899868 5.5642123 3.598907 -0.24402034 -1.7998966 1.9203647 1.6474125 -0.77704686 -1.1221687 0.655166 1.0816207 3.032708 -3.090851 -3.4303746 -2.057456 4.0463896 2.091788 0.7266957 -2.3358092 6.299609 -0.96087337 0.7263769 -5.5469217 -0.013114847 -1.0223345 1.7570249 1.580331	2-deoxy-2-fluoro-beta-L-fucose is an organofluorine compound that is beta-L-fucose in which the hydroxy group at position 2 is replaced by fluorine. It derives from a beta-L-fucose.
50909797	2.4030309 4.842057 -2.6468256 -2.6190746 -4.3178296 -3.1713977 -4.1358485 0.66913325 -1.7708845 5.157446 8.533447 -5.35057 2.484583 7.7689676 3.6307096 -2.1018867 7.5094743 -0.9954801 -8.598634 3.1239815 -0.56790566 -7.460546 -2.8393686 -3.2870116 -4.4735565 0.7066821 1.9303583 10.588545 -1.4845166 -6.1230226 -0.97224474 -0.5780376 -0.25089484 5.3066754 7.021195 3.6230764 0.3698103 2.3886738 -0.56074363 0.6975627 -0.20617531 2.455238 4.510443 -4.4842267 -2.3146353 0.048092723 0.1117561 -1.5978193 -0.28468725 1.3276049 5.7909865 -2.1985054 1.5286148 3.031448 0.93949866 2.812303 -1.0727289 1.4620458 -0.023609996 -2.2324295 3.663205 -1.4932467 -2.0221884 6.0825253 -3.1600475 0.11772531 2.5891747 4.8226824 1.4532064 -4.0573244 2.0322468 2.0434244 -7.5507827 -1.1463032 0.3833369 -2.1331995 -4.0494776 5.745667 4.3291173 3.734264 -2.5222368 -1.3669417 -0.16723406 6.1879277 0.9462173 -2.9539485 -2.3942027 -3.874792 6.5928106 -2.986155 0.3683465 0.06411475 1.8551222 2.0857542 -2.5663364 2.8903613 1.4651234 0.5589204 -3.4117815 -1.3573211 2.113639 -6.750309 -4.5732026 -1.5505586 1.9065596 2.7159019 -2.1169598 -3.808151 0.4460005 3.7409546 -4.563643 1.5880755 -4.4266715 -4.312101 2.7575781 -2.991683 -1.8472238 1.6710203 2.9541197 5.6637545 3.0585105 0.16840082 1.7288816 -1.095327 5.057923 -8.017154 6.6356997 2.9237447 -2.2095587 4.884503 1.8174413 0.26893404 -6.3652267 1.0229566 5.479464 1.6439719 0.8101855 1.2810514 7.812104 7.0475845 -0.9245679 0.04947675 -2.0394833 3.306307 3.2941267 -8.6645 -4.9560747 2.8544567 -2.9627366 -2.1024058 -3.466428 -2.0577147 -7.342085 2.6070669 2.922572 -2.4870098 1.550654 3.3840544 4.700261 -4.8739552 -3.4538083 3.772077 -0.8640651 -3.0853379 -0.833766 0.3311702 4.3434014 5.3457527 -5.433978 -2.1846514 -0.015317589 6.493029 0.35944343 2.2093384 -2.1151726 -2.4939013 2.9972322 4.086772 -1.2050844 0.4662416 0.43702126 0.0066165626 -7.7568464 -1.1050023 1.5706593 0.27171367 -8.153105 2.4926217 0.0070243105 0.57742465 5.1844535 4.3474483 3.3988698 -3.281263 2.4588037 1.1068269 6.6419597 -2.5146995 1.7316024 1.4808209 0.65058684 0.00039184093 0.789981 3.9127588 -1.1047425 0.12747689 3.5571399 -3.3831506 4.0648136 0.96892655 -0.59708625 3.6429029 2.0146832 -3.5405347 4.477064 -1.2722831 -0.69211423 -1.9778019 1.0151042 0.45221597 1.9935249 0.08728461 -4.138833 0.8386747 -3.4873848 -0.39518008 0.22557467 1.4886409 0.34553215 1.2641006 1.3005271 4.1549096 0.6524336 -4.6407495 0.8231256 -0.31688687 0.23643357 -3.0685985 -3.6139584 -6.5612864 -2.37789 0.9331135 -2.6935797 0.05242444 -2.8561254 -1.2945093 -0.11674549 1.791348 -3.5500534 -0.99010277 2.4993942 1.440543 -1.7693552 0.8152727 -0.1981264 0.45999032 4.9384017 -0.6066574 0.4171461 -2.4731724 -2.7500513 -2.508152 -4.837736 -0.021565929 -3.6701462 1.1002231 4.823178 0.16571659 1.6148202 -1.9815028 -0.33882612 -1.1144383 0.5123867 5.672019 -0.11673918 0.2601722 -0.30962664 3.8370814 0.656049 -2.6266077 -8.67517 2.2388813 -1.155851 1.3226004 0.6207092 -0.6315307 -2.9134753 1.4778091 3.4195516 3.059666 2.7318149 -0.16681245 4.554916 1.489055 -2.5375988 -5.494285 2.514973 -0.3054929 0.98814 3.6823485	1'-deoxyabscisic acid is a monocarboxylic acid that is abscisic acid in which the tertiary hydroxy group is replaced by a hydrogen. It is an oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 2-cis-abscisic acid.
515709	-2.1665564 5.320457 -0.94275504 -6.6097217 1.7064478 -9.731474 -4.7627196 4.1074014 -6.5638337 1.8004124 6.0939784 -7.408832 1.8377616 3.6965191 2.1525018 -3.1195116 0.17006251 0.66110116 -9.449563 5.0078063 -7.372327 -3.8647342 -1.6339391 -7.799821 0.46506754 0.4592031 0.8585627 4.928988 -3.8155584 -5.57215 -1.4455024 -3.1981733 2.8672018 2.46215 -0.67340404 4.7356625 2.2491984 2.4937346 0.70994 4.9157176 -3.8861136 1.4092488 1.8732978 -3.304295 -6.6365633 -2.6349814 5.3040185 -0.7845983 -3.1058106 5.3945503 6.968924 2.9523244 0.45610273 3.8691282 0.044490367 -0.9624361 -0.9254108 -3.3061087 -3.5002964 -0.47767898 -2.752659 -1.7224706 2.9171562 2.947753 -3.5946565 4.699006 0.6984849 0.24394451 -1.4858027 3.4197233 0.36504403 5.0920506 -3.7078457 1.5512898 -3.3095913 -1.0922598 -3.6116977 3.4753838 2.8798063 7.475341 -2.0354385 -4.2580905 0.5675452 1.4223661 0.8177651 -2.5913026 2.4190116 0.46181938 6.52212 -0.7215858 -0.26547855 -5.454131 -1.6284343 2.3973107 0.22523862 0.8667742 -0.19006869 -0.15765789 -9.392274 0.4940905 0.13877507 -0.4801337 -5.57609 -5.0578127 3.6720095 -0.9689924 -0.19772375 -2.9468386 1.1192673 1.822438 -3.868364 -6.7924447 -6.1407537 -0.99335754 4.459306 -3.8615642 6.0001802 2.8129375 1.8943102 5.6793027 0.52223885 -0.7351529 -6.778292 -1.0134826 8.353831 -6.8456116 5.240073 9.875212 0.84892756 -0.4928752 9.008993 2.1136196 -7.4723725 3.4551623 6.948933 1.6393051 -4.1527696 -5.030563 5.904087 0.9901639 -1.3914571 -0.53305715 1.6500393 6.0592465 12.900573 -9.691975 -0.9878831 2.4062676 -7.3464956 2.2452834 9.601766 -5.5471525 -10.682665 2.344576 -2.7411797 1.423671 5.705903 1.7710588 2.680256 -6.859709 -4.607529 -0.5467687 -3.1568403 -5.7376394 5.1583033 -5.2940683 13.997341 3.3442924 -2.8870146 -3.1409528 -2.0705314 1.5181463 5.982592 -0.40613484 2.092652 -4.8437138 10.676185 2.3675153 -10.678505 -6.7637963 9.928638 -1.9885737 -7.8636823 0.49359965 6.749934 3.159636 -6.480024 1.7256762 0.19074574 2.5844498 9.356697 1.1039858 1.3416164 -5.658423 -5.875542 -0.06187214 3.0509348 1.9762703 0.08302164 -2.8452034 -2.8207488 -10.1273 1.3881853 2.7450283 0.73661906 -0.93127114 3.2990155 -0.26792654 7.6059337 4.2784467 0.50411814 5.9444256 1.7041621 1.0629989 4.4987135 2.7383335 -7.0960093 2.4325595 2.1630116 -3.0226724 1.1604776 -5.4517474 -6.928071 -0.31509006 -10.144551 1.5896789 3.4640138 -0.7134006 -3.85437 0.2729595 1.5332417 9.073645 -1.6889715 -3.1622443 -1.2654192 1.2468296 -0.6784611 0.14402032 0.8474575 -0.14701863 1.759887 -2.9150376 -2.080163 -0.19179314 0.6639032 -5.1717725 0.91857755 -1.5383444 -5.823745 3.5365067 3.8271856 7.6390104 0.9897773 1.3389854 -5.649979 0.37605903 6.751046 -5.2073884 1.3715595 -4.527955 -0.6530533 -4.976114 -4.8007026 2.4346085 -4.293696 -1.3246629 1.1449354 2.6833634 3.5373344 1.9355409 0.0026904158 -0.71776676 1.6494068 8.575178 11.397218 -4.8636684 1.9977767 5.1925235 -1.9433143 -0.809549 -7.679746 -6.939539 -4.3909497 7.6250887 6.8677077 -2.5468318 5.158075 0.62002397 5.865659 -1.1837156 6.957233 -0.011919223 6.414621 -3.546588 -0.07232575 -5.003664 2.4636035 -0.17997622 2.4471781 4.1938543	Phe-Tyr is a dipeptide formed from L-phenylalanine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-tyrosine.
4820	5.3007836 5.8837924 -2.787154 -5.4408903 -1.6985092 0.2744533 -5.7330704 3.3041978 -2.7787154 3.0061944 6.3371763 -5.5927 0.962926 6.7792954 0.82871747 -1.7200267 7.1731343 0.0032404177 -5.1640897 3.7216685 -2.9025185 -1.8842051 -5.137034 -3.1902995 -1.0246267 1.0882969 0.94105625 8.198215 -2.2703545 -5.9054456 1.1339872 0.23355019 0.9806267 4.86205 3.3148515 1.9330652 1.4210888 3.5073755 -0.4375376 0.75885165 -3.6402557 1.5996319 7.0404477 -4.1251783 -1.9293969 0.54112196 3.9709542 -3.6907582 -2.5237691 2.0192683 4.9426875 -1.9297274 0.17658141 1.6691425 -1.3472522 2.1630285 -0.26515833 -0.071104735 -3.0536532 -0.61539173 4.469507 -1.5102137 -1.0060303 3.8511903 -2.5712228 1.7101965 -1.3944232 2.689965 0.54958856 0.5907055 -0.508561 1.5376859 -2.6015072 -2.7095098 0.24285153 -1.2556719 0.1993553 5.9361095 5.7729917 6.144361 -3.139005 -4.326013 0.36306834 5.4507847 1.6141661 -3.6251435 0.85230017 -2.2470958 8.630599 -4.7106376 -0.70753586 -1.8868066 -2.5496953 3.254296 -1.2768906 5.759207 -1.7440678 0.02868364 -5.5332193 1.5425521 -1.127702 -7.4900694 -5.1570582 -0.17137419 2.833313 0.9214288 -1.903127 -6.900052 -1.2631289 4.9215083 -3.0461304 0.37998104 -0.66406506 -0.6658497 6.077827 -3.5999236 2.4667752 0.122915566 1.0961703 5.2966757 -0.033951998 -0.0033919178 -3.2923145 -1.5050381 6.204572 -6.950208 6.689332 2.9117754 1.2937208 4.870353 3.4689496 1.1947638 -9.745163 5.040802 6.0942955 1.5996999 1.2110617 0.10183698 5.5535564 5.6694684 -0.74965465 -1.1770259 0.18085776 3.8606658 4.687846 -5.3992653 -4.887175 6.250224 -2.992061 1.5789515 1.2352054 -1.3531122 -6.031018 1.1073573 -1.2521521 -1.4350377 2.7610135 2.9266217 2.8643422 -5.2131834 -3.14413 -1.714394 -8.731884 -3.0350726 -1.1998016 -4.715286 7.6905456 5.1945457 -3.3619509 -1.9323813 -2.2074094 -0.37324446 3.8183143 -1.167256 0.5745065 -2.0782325 1.5007918 4.0683146 -4.6476264 0.6354959 4.493105 1.1854821 -4.1623826 2.1034372 3.999239 0.7873003 -3.6940615 2.9762464 -3.1137822 2.2086186 6.6767826 1.3073667 2.2061 -3.9271822 -3.4612286 -0.97584224 1.081995 -1.9069041 1.0919037 0.6305969 2.175329 -2.9309902 1.4021891 3.2935789 0.8581363 2.4605303 2.9809012 -2.224054 1.8478285 5.3714104 0.51180094 2.483136 -0.34966624 1.0693642 4.8256397 -0.15971757 -1.7792951 -1.7597237 -0.59778553 1.737309 5.165735 -3.9795237 -5.7930293 -3.4729254 -4.439792 -2.4054415 2.4651797 -2.1793537 -0.2539124 -0.39962593 -0.7857336 3.608467 0.9804408 -3.0829897 -0.3370206 2.4716134 -1.140108 1.1329511 0.37113968 -3.2516043 0.24105933 -4.450288 -6.0116425 0.46686596 -4.953451 -3.023004 2.7248402 2.3558693 -5.009707 1.0342709 3.728223 4.9543676 4.8541794 -1.1424794 -2.740514 2.4841688 4.3344483 -2.7442296 1.3397894 -7.4939766 -3.6582584 -0.2278678 -4.808166 3.6124299 -5.3918457 -1.8835576 -1.2790244 -1.1786416 2.0365498 1.9355907 0.22241087 0.9126067 0.032669544 6.0733123 6.3990173 -6.0545883 -1.5940955 2.0344381 -3.3305364 -2.5894628 -7.6016803 -4.2388644 -4.211919 3.3321688 1.7803311 -4.1577663 -1.4014544 0.43272996 4.102798 -0.08144608 2.4207654 -1.8266773 6.7127523 -1.4460504 -0.9889794 -7.309398 1.354334 0.13453656 -1.2803214 4.0787935	Pilsicainide is a secondary carboxamide resulting from the formal condensation of the amino group of 2,6-dimethylaniline with the carboxy group of (tetrahydro-1H-pyrrolizin-7a(5H)-yl)acetic acid. It is a sodium channel blocker which is used as an antiarrhythmic drug for the management of atrial tachyarrhythmias in Japan. It has a role as an anti-arrhythmia drug and a sodium channel blocker. It is a secondary carboxamide and an organic heterobicyclic compound.
4696	0.04266888 3.234786 -1.9142551 -0.16980022 -0.9382863 -3.8307674 -4.710297 0.45619747 2.1692023 2.90478 1.036612 -2.3680828 -0.7068672 6.3485823 2.6997008 0.0036167242 2.6275327 -0.27157137 -4.99271 2.507503 -1.9554527 -5.08421 -4.748391 -0.6945558 -2.344608 0.29746503 -1.4756167 4.8039613 0.1747292 -2.5943396 0.7379994 -1.7076347 1.7626773 2.3189952 3.1459482 1.1532459 0.03303519 1.9822687 -1.2857437 -0.14778139 -1.924834 1.0891633 4.069607 -0.076169804 0.52747214 -2.7637382 1.55293 -1.4952054 -1.1059042 2.4270604 3.134007 -1.8981022 2.983379 0.78511465 0.63535345 1.2246243 -1.9094803 0.17762557 -0.4315809 -0.39192745 1.4838663 -2.5112817 -2.384327 1.7753052 -0.17857409 -0.65321046 1.3413792 2.0215642 -1.241321 0.17055388 0.24763386 -0.16080372 -0.35920727 0.25175685 0.98041415 -2.113708 -2.220122 5.4942966 2.6728764 2.3470488 -0.6965994 -1.745992 2.032579 1.6724449 0.39889988 -2.2728221 1.8366911 -2.1983242 5.58829 -2.5619519 -0.6402624 -1.0346409 0.06489803 -0.6493997 -2.4171433 1.0136962 0.55063516 0.5522842 -2.0804667 -1.336122 -0.3905522 -3.3891344 -4.4656334 -0.79116446 4.143967 1.327684 0.026079271 -1.8240538 0.21482946 0.83511895 -2.6298702 0.24587327 0.030311279 -1.0171092 4.3879805 -1.3388624 -1.1631709 -0.95601517 3.527655 2.8012922 1.7688357 0.24035431 -2.9690583 -1.1140527 3.632308 -5.099241 3.9735043 2.2980678 -2.5369003 2.2130494 1.3880937 1.4937861 -3.1231961 0.83731854 5.6668744 2.5606258 1.5014555 -0.34873882 1.7998435 4.0510097 0.07509324 0.4378892 0.1762771 2.0745032 2.8484538 -1.6671475 -1.6673925 2.0039499 -3.1185453 -1.3060484 1.9274282 -2.0898194 -4.694945 1.149615 -0.22797923 -0.34058982 3.6015308 1.0278938 0.9839201 -1.6703247 -1.4882878 1.2580082 -1.3890631 -1.9689152 0.77393186 -0.5358443 5.2360578 1.2906833 -3.1944344 -2.5406957 0.35780817 1.2893264 2.4986637 -1.1994681 -0.064066835 -1.0269517 0.8167089 1.3611536 -0.6896946 2.4836364 -1.1480907 0.7409044 -5.2824497 -2.725581 0.5689322 -0.6249981 -2.6848838 0.84806645 0.66221297 -0.16255474 2.7566006 0.27571484 0.65164614 0.9737488 -0.75890297 0.42240468 2.8977404 -0.92772293 0.24762581 0.55275476 -0.094004005 -3.635539 0.5023443 3.8176765 1.3536925 1.2018567 1.2084107 -2.6828055 1.7239599 1.5039494 0.90754986 1.3040692 -0.05052042 -2.0022602 0.090210915 1.2764417 -0.1717283 0.027574077 -1.5328662 -1.5916879 1.8352985 -3.9396658 -1.0456321 0.33043274 -0.8784329 -3.3410206 0.94966257 -1.2735962 1.495315 -1.4036922 0.8939574 1.1418974 4.4718437 -1.1089354 0.7661645 0.43508562 0.21850006 0.6654135 -1.2388816 -3.0004485 -2.4934185 -2.670423 -3.97734 1.1395383 0.68900454 -1.5208865 1.9673749 0.2389664 -2.2972372 -2.9353914 2.1123118 2.4175022 -0.32204214 1.1255558 -0.1282151 0.97199893 2.2246628 -2.0450149 -0.75608927 -1.5534902 -1.7880204 -1.4883741 -1.4035163 0.82123595 -2.5432253 -1.9762046 0.79907197 0.49710664 0.6620509 1.4645909 1.274428 -0.4377284 -0.7530341 3.9813182 3.7555726 -0.29004455 1.4576663 1.8957102 0.1543913 -0.55658895 -5.0049753 -1.8236446 -0.44928968 3.1478739 2.3632894 -3.509162 -3.0454948 0.15539971 2.837967 1.3124671 -0.042554606 1.0128852 4.9407415 0.46773517 1.020314 -3.9051924 2.803459 -1.5973538 -0.068409234 2.8717682	Patulin is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 2 and 4 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. A mycotoxin produced by several species of Aspergillus and Penicillium, it has antibiotic properties but has been shown to be carcinogenic and mutagenic. It has a role as an antimicrobial agent, a mycotoxin, a carcinogenic agent, a mutagen, a Penicillium metabolite and an Aspergillus metabolite. It is a furopyran, a lactol and a gamma-lactone.
56927853	0.62142646 2.6467812 -2.7604585 -3.5787854 -4.224765 -3.160286 -1.8890349 2.577373 0.23154399 2.2902966 5.0427966 -8.285445 -0.53801537 7.0070796 2.0321074 -2.1420414 5.8008747 -1.249135 -7.478334 2.8627021 -3.1043787 -6.1739535 -2.1472592 -4.694446 -0.8773516 2.2395518 1.0981567 9.229818 -2.9102902 -7.3973074 0.4017135 -3.0488093 0.44150904 7.1201715 3.8527706 4.3560286 -0.47884414 4.394105 -2.3895614 2.5535936 -2.392036 2.755758 4.138605 -6.3051696 -4.0877995 -0.7448897 3.1146007 -0.2742265 0.6406013 4.569472 5.196266 -2.486558 3.1309078 4.963525 0.3751242 1.9169317 -0.793534 -0.3640746 -1.2408841 -1.4438646 0.6460789 -3.7133365 -0.7242615 6.863262 -4.3315287 -1.2870204 3.0770316 4.6824036 0.14106767 0.025592744 0.4891454 3.1875691 -6.3112855 -2.1951492 -0.9112576 -2.9648638 -4.5441327 4.9407454 6.6667395 6.626799 0.109174885 -2.23557 -0.6396953 5.2887635 1.4147711 -2.6693923 -1.1731195 -1.4896598 6.9475684 -3.1078582 -1.3314375 -0.76829845 -0.79362345 1.889911 0.28729135 4.434868 2.0760362 2.3345296 -4.61934 -0.746287 -0.17385387 -7.0428944 -5.1669445 -0.37326518 1.4208195 1.2227188 -3.1941648 -4.8740573 -0.123898126 3.9990058 -3.275435 -0.16880569 -4.2256374 -2.8039942 3.0424292 -2.314354 2.9944057 1.7396183 1.4065588 7.272016 2.4813173 1.2739949 -2.0626905 -0.36867642 4.989996 -7.327024 7.387713 4.107248 -1.1933926 3.2622712 4.991344 -0.63500535 -8.441062 1.4237773 6.2466564 2.1748862 -0.4432382 1.2218168 8.996233 6.820556 -4.5486617 -1.1480721 -3.201754 2.6871026 5.5668883 -9.537658 -5.188959 2.8782809 -4.471256 0.847785 0.19142434 -2.7175262 -11.239319 2.0157464 1.4882867 -1.6995425 3.9868484 3.7015004 3.8009777 -5.6871266 -4.6674714 0.7522499 -3.6134388 -2.955728 -0.17653252 -2.0125265 6.9105964 5.0318003 -5.442955 -1.9919848 -0.0027384683 3.3980153 3.5682855 0.78861487 -1.6901116 -2.9356723 4.064807 6.6414266 -3.559737 -1.6495155 2.7871122 -0.2068531 -5.3796954 -0.06853873 3.8058975 0.27087545 -7.269649 4.769938 -0.09389899 3.7410185 5.5572844 3.484127 0.77329916 -3.2510567 -0.6766122 -2.0933373 3.120963 0.56713045 1.707908 0.18810102 -0.4140172 -1.0615425 1.8115993 5.161557 -1.4706688 0.49304956 2.4625142 -1.7768062 4.1668754 2.7114227 -0.21740104 3.1377919 -0.6595547 -1.7305127 4.397239 -0.39414355 -2.16331 0.29771277 2.0924928 -0.570558 1.6823292 -2.6186254 -6.532033 0.68585217 -7.520178 -0.87612575 2.2796867 1.7188284 -1.4672382 0.8563756 3.521082 6.9393826 -1.7629447 -4.881458 1.0313715 0.8051503 2.2184587 -0.36375922 -1.1745256 -3.708986 -0.83938074 -0.7606619 -2.5089862 1.6965667 -1.9423321 -3.442996 1.8896401 2.5613363 -4.2697954 -0.9523264 4.253049 3.159329 0.23155728 0.16061486 -1.7965469 0.7816456 4.6008153 -1.5966855 0.7714101 -4.0480967 -0.5228127 -3.0242457 -4.69451 1.7278787 -4.3186607 1.3258122 2.134211 -0.9481044 2.0482037 -0.75144017 1.195598 -2.834862 1.1917918 7.996769 5.2917204 -2.2745917 1.1219927 4.040296 -1.7553802 -3.0403001 -8.797063 -1.2384322 -1.3295342 2.8596435 3.8443823 -2.3378935 -1.9732013 0.6142747 6.4288244 1.0809845 5.158906 -0.4318983 7.7728806 -3.1644948 -2.1240778 -7.7693887 1.1194526 -0.8088214 1.2066004 4.9812455	(R)-1-isopropyl-3,3,5-trimethyl-6-succinylindane is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6. It is a member of indanes and a 4-oxo monocarboxylic acid.
91861143	-3.9933627 6.2773337 0.040590927 1.4493818 1.6106083 -27.69816 1.9582719 1.6497874 11.735368 5.071701 4.065301 -7.7610106 -10.81364 7.233459 9.779203 -6.6575546 1.8621209 -8.092839 -26.036043 14.139896 -12.761135 -14.713825 -8.679619 -7.011459 -7.354657 0.24625883 1.3193147 7.253115 -5.341342 -3.6420121 -2.261459 0.103934556 2.2648194 14.372546 13.644454 4.8286304 -6.471108 12.065421 0.94318634 -1.8579829 -9.806648 4.8851657 1.4482884 4.974342 -6.923712 -0.48973694 3.8654249 1.5803839 -4.5407686 22.639332 6.35906 2.5921915 13.333851 6.063392 11.219594 6.409407 -9.679196 10.691589 -5.3440676 -4.7333813 8.338965 -7.029756 0.21178561 4.626743 -12.447327 1.4775368 5.701484 5.4146585 2.4089081 -4.849804 4.492301 0.75985616 -7.2019467 2.8871665 -1.7963887 -10.778338 -19.879534 15.384805 5.3945637 9.399226 -4.7007227 -10.241009 -5.306431 6.174032 4.1232586 -4.5096297 -0.021004237 5.444453 9.366767 -1.9727852 -0.52353084 -2.543401 -5.9776087 6.4028163 -1.4022195 -3.7983608 15.352713 -2.8598816 -1.1204547 -0.47260207 0.92328155 0.5086224 -16.77858 2.5067391 9.864134 3.2307587 -5.628931 -2.742722 3.1212206 3.7647595 -17.429926 5.9030895 5.811043 -4.006213 12.02576 -6.9489126 -1.7311151 7.846822 7.1241384 15.040527 12.47024 3.1457067 -13.389105 -12.079778 10.692621 -16.012333 19.823648 4.5138397 -11.624378 8.871267 1.7281948 1.3399167 -8.7771435 17.502651 18.774643 2.883105 10.725738 -6.145719 13.906692 13.020913 -10.044507 -1.9133072 3.3109066 2.1772282 25.853786 -5.8475084 -11.035775 16.165636 -8.950798 -0.10776466 12.018172 -2.5716672 -0.9363096 -1.9914285 0.36442876 7.5019894 18.09002 4.9122553 17.459776 -2.7946835 -16.097723 1.2556983 -11.878557 4.8890605 4.696279 -4.7192054 27.593824 5.7735615 -14.383103 -3.988173 12.568501 11.366137 10.488885 -1.3271725 -3.556449 3.6918063 16.98163 16.139532 -3.4965105 -2.1216657 -9.69605 9.704457 -12.032045 1.0672812 3.2382495 2.2528389 3.0038586 -6.5025716 5.8836055 -0.2871156 10.082173 8.630709 8.340333 9.556024 0.29194465 1.5764079 8.777899 2.1170967 -0.25959346 -0.74583566 -4.2748966 -9.216314 11.535254 16.641743 6.2011824 3.7379644 -1.5238762 2.9736342 2.2964957 12.373819 -2.4553027 -2.1073432 -8.591878 -1.9515356 -0.051500976 7.6881623 -1.4914652 -4.382023 0.6238906 -6.8946724 -7.1111207 -2.252086 -6.5268836 10.114372 -2.7920663 -13.904077 -7.954274 8.238066 6.255961 6.100132 0.44326884 9.623042 2.4305856 4.392562 -2.447054 1.6616335 12.871758 0.06876236 -17.298811 -6.9292707 -3.1473708 -3.2034106 -2.7868078 0.7242819 3.4983988 2.1921456 8.561631 -10.480184 -5.4781013 -4.4828963 2.7004032 6.0279956 -4.212385 6.13508 0.6877122 7.2319593 1.6967537 -15.079792 -4.4751463 3.608791 -4.575693 -6.534255 5.5427036 1.6362431 0.15642351 -9.098575 6.1249194 7.072456 7.2538724 2.6768553 1.3630016 -1.6285391 0.9321767 7.78219 18.276379 10.715905 -1.0676258 -8.547161 10.473346 2.490852 -4.232327 -4.115328 1.5811353 5.86862 16.328783 -13.441869 0.08244257 -4.428097 16.675306 4.9159856 12.341317 -12.300625 19.639572 -3.7572758 0.9244176 -14.352731 -4.0237575 -5.154555 13.4368725 4.354144	Beta-D-GlcpA2S-(1->4)-alpha-D-GlcpNS6S is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-D-glucopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a disaccharide derivative, an oligosaccharide sulfate and a member of sulfamic acids.
135398599	4.7320833 15.361742 -1.261508 1.3360883 4.3009663 -16.378511 -0.13471492 10.965871 10.119003 5.105949 7.3176556 -9.590277 -3.1307092 13.3745775 2.8368974 -1.9763705 4.971679 0.26345867 -22.610659 10.880918 -9.985559 -10.444801 -14.259651 -4.00791 -10.899457 0.7304858 -2.745902 9.544492 -1.329358 -6.7578764 0.1958786 2.8210552 4.379288 7.106783 14.359993 2.2753925 2.6117086 7.953662 -0.05161351 -6.6280737 -6.168631 4.952055 -3.3498714 -5.7310753 -10.124999 1.2199389 4.947999 0.42598078 1.6967363 2.145122 11.772782 -5.191535 5.7325253 7.1734853 9.583155 -4.823224 -2.3054094 -3.24584 -9.316378 -7.3024178 2.174828 -3.1535068 6.5702615 9.997806 -4.9131413 -0.28778335 0.8929262 3.2666974 4.5300584 1.1416062 1.6321306 4.1105165 -14.305919 3.958224 0.7662971 0.986374 -12.124496 10.23434 4.474853 4.0865707 -2.755296 -7.689452 1.4491975 4.0151343 -3.9726627 -0.75196534 11.2331295 3.0002286 8.711908 -8.313543 -3.2117658 -2.6279588 4.188126 -0.84768724 -6.4178467 1.1571293 9.311375 -3.4948773 4.259725 -1.5096228 5.6585755 3.3377666 -11.84985 -1.5251864 4.0805697 -2.0064101 3.994784 -1.1107011 3.5743234 11.947444 -9.928371 -2.9959056 -2.2770793 -1.7597055 13.9904 -2.9198773 -0.70957613 -0.9781276 10.636943 6.0437455 10.618065 -0.14683777 -22.127932 -0.12386174 8.163645 -11.201211 18.315327 7.682496 -2.4363708 11.784226 5.1193094 3.5354402 -14.675021 11.467702 21.235018 1.0006492 11.323046 0.7117845 13.787842 13.17381 1.9267019 -3.2884684 0.78103125 9.177983 16.263601 -6.7040615 -4.3716555 18.457418 -14.340376 2.7662604 11.984914 3.0678377 -21.047712 -1.0834235 -3.4578645 4.9870687 15.990366 12.463402 10.836151 -7.6036744 -5.7207413 -0.834679 -19.445032 -2.5634785 2.4346328 -9.929221 21.776443 5.367725 -7.565763 -4.2022705 5.1520724 3.5462248 10.965135 -6.7994328 -0.0020907298 -3.534463 13.033234 3.2435973 7.495047 5.5219383 -4.2131763 -0.55485463 -2.1330953 -3.0363348 9.710543 -2.6535866 2.0271208 -4.2248487 1.0765626 -6.129719 10.783009 5.7109284 2.6285598 -3.374802 -5.0054493 6.8748865 1.5473614 -5.725645 -5.613133 -0.7979379 -3.216844 -6.7260756 9.270357 9.406976 6.9043703 5.2509127 0.29232356 -5.1268735 7.796131 9.125444 4.8453865 4.206043 -2.2062218 6.9818745 -0.30689582 7.2621326 2.103465 6.542227 5.091853 -2.7113667 -5.063517 -14.09197 -4.036715 3.7817576 -6.8816304 -10.059679 -4.3313766 -3.7917392 3.110986 -4.879014 -0.7665785 6.9372773 -0.6136465 1.2486461 -4.1593814 -0.4691129 10.452775 -3.1473978 -1.6347753 -4.8589573 2.1191561 -5.3735633 -3.746252 -1.8594837 7.0752907 -2.367507 0.14432263 -4.6075664 1.2879808 -2.5213304 6.608217 4.01486 3.6003423 1.7082531 1.0269389 7.9116464 -1.5851172 -14.795253 -4.133941 -0.7327435 -4.27918 -3.6634388 -3.7256308 1.9713418 1.5452529 -3.9141622 3.302254 -0.14440861 1.0489321 -1.3939509 1.3327473 6.448111 6.099354 -7.6353106 14.138238 5.095686 1.9619291 -10.947757 -0.8451275 1.742257 4.931122 -8.257264 -4.842041 0.21573986 3.8022451 -11.72927 -0.54123616 -5.2849126 3.5469432 -4.866158 1.5811691 -6.5598993 9.731735 -5.2909694 0.60698855 -7.260181 -5.0049157 3.4754336 1.8144121 5.115913	DGTP is a purine 2'-deoxyribonucleoside 5'-triphosphate having guanine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-triphosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a dGTP(3-).
6438343	4.730989 9.82747 -7.9703465 0.70347196 -4.4568925 -0.85162705 -5.310908 -0.6969155 -2.5053978 4.645589 4.5727487 -5.0035257 3.5513177 11.190675 3.8879743 -1.0427382 5.675421 1.025755 -5.245215 7.7918487 -6.8134537 -2.2615063 -6.362894 -1.7683622 -6.777722 2.5803237 -4.05726 9.747513 1.4302291 -4.4814553 -1.8711369 0.37237275 3.8243077 7.8211336 7.227159 0.5243511 2.5274122 0.60174775 2.6345026 -0.42535722 -4.7381063 0.75382066 6.7781534 -3.0325925 -1.0011362 -3.1132576 5.5310664 -4.550739 -4.486568 0.39701414 3.4202676 -3.3248603 0.8965679 1.7954926 0.820073 3.786212 0.29102486 -1.6943209 -2.6404445 0.4285864 0.11382814 -2.336029 -3.7484415 2.1612053 -1.0551741 1.2284313 -0.45090818 4.52732 -0.93196577 -2.8212872 -1.5229274 5.261624 -2.436348 -5.2490034 3.8554265 -2.8366 -2.778512 10.758507 7.2581553 6.2957892 -0.40150726 -4.477735 2.2152848 8.276998 1.7448137 -4.1537657 2.6784225 -4.579146 13.308675 -8.024275 -0.48901212 -5.7591724 -2.501277 -2.052625 -3.2186122 6.744181 -1.1080607 -3.8436852 -3.966139 -2.8932664 1.7743263 -11.488285 -6.9024987 -3.7936912 9.231014 -1.2282025 -0.36734593 -3.8788035 -5.694979 7.7706013 -2.8946338 0.90870214 -0.2630217 -1.7188292 5.767909 -1.5098616 0.27693626 -3.5701683 4.692331 5.64413 0.68304217 -0.20515169 -6.5540648 -1.6888223 6.6545463 -8.363308 8.403386 4.390746 -0.36002582 6.3122497 5.3824396 0.22643949 -9.599415 -0.9936139 9.425489 3.039064 4.144576 0.7466281 5.261623 6.1395717 -2.5994158 2.015641 -0.63521004 6.408319 -0.9496915 0.27269948 -7.1348553 5.519641 -1.714021 2.2559485 0.24233603 -2.105465 -9.994775 0.98853934 -2.4702997 -3.6960084 6.9257097 3.7828012 -0.42560798 -6.393592 -0.3906667 0.90185416 -8.016661 0.95674115 -4.0011125 -7.198488 6.5198874 0.9695926 -0.49719042 -0.67837846 -5.5807385 -4.3956127 3.6383588 0.322258 1.2769308 -2.541986 -4.4526086 1.4245229 1.6065042 6.619079 2.6731365 -0.28989273 -4.2179313 -3.8932786 3.741196 -2.5566506 -5.4605236 5.7809916 -1.1605854 1.2291931 9.486406 3.9160879 3.5897906 -5.038045 -1.6244276 0.92866313 6.4423046 -1.9352641 1.7995574 0.37980402 5.43165 -4.0673814 4.481061 4.1690636 2.4431515 5.546078 0.41795075 -4.5052466 0.3237408 5.47042 1.2855858 7.2176294 4.8115206 0.23047522 8.851825 1.5991741 -0.8605478 -0.9270018 -2.1540873 3.937162 9.518827 -11.743289 -1.1309927 -0.92406493 -5.607693 -2.8221645 4.4657803 -5.000349 0.74800694 -3.4402742 0.3986722 1.7441905 7.995406 -4.4868526 3.3765066 3.093409 1.3695781 2.8223472 4.1167116 -3.5860167 -2.6508183 -9.030815 -7.7500944 3.9509127 -7.4734454 -4.7690268 5.3493285 2.5922842 -2.6464832 -3.6683967 3.4576724 2.7011862 4.287586 2.582519 -1.1781765 4.510437 5.038299 -1.7025688 1.6749494 -5.4883523 -6.3311577 0.36214978 -7.012382 3.5539184 -10.512515 -5.370078 -0.29805973 -1.5715183 3.9202836 4.59932 -2.5968432 3.6383424 -1.4784114 8.052649 5.8766007 -7.571044 2.2784078 1.414564 -3.5935395 -8.397992 -6.270468 -5.8607388 -0.6264346 4.6984215 3.795574 -8.442211 -7.5225782 1.6919504 2.8129654 -0.7919847 -1.3392638 -2.1291747 5.908786 -0.07104048 1.773134 -6.1499476 6.0607395 -1.7305129 -3.660254 3.2758062	Corrin is a tetrapyrrole fundamental parent that is the core macrocycle of vitamin B12. It has a role as a cofactor. It is a member of corrins and a tetrapyrrole fundamental parent.
157672	0.2387282 2.8610609 -1.5087605 -1.5760095 0.45713145 -2.2532642 -5.269515 1.315338 -2.601311 1.88569 2.4832268 -3.2353392 -0.43869483 4.9887123 0.8742641 0.12595962 2.4590733 0.92366767 -2.3900714 2.7143135 -3.016462 1.5238236 -3.0626848 -2.204315 -1.3060291 0.20910162 -0.68026555 5.4265094 -1.5222012 -1.5408838 0.95442754 -0.050312463 1.2236468 2.0100496 1.2906735 -0.1966838 2.856278 -0.104582325 -0.61241275 -0.97665995 -2.5142922 1.6813246 3.1180239 0.18015695 -1.6106508 -1.7936703 3.9070637 -2.826925 0.14361762 0.16862899 2.6325245 -1.2311658 1.6549432 -0.5469518 -2.3249736 0.6265845 -1.4626653 -0.41497448 -3.9397678 -1.1998242 1.3423196 -1.4529463 -0.68096197 3.216811 -0.4749468 -0.0044368543 -1.5717444 0.32342127 0.34300375 0.38428298 -2.0316308 2.3434372 -0.649973 -1.2249316 0.3129359 -0.29981536 -2.5386617 4.649021 2.824329 3.2225466 0.29908246 -1.0725789 0.6645489 2.3452795 -0.14784 -2.091717 2.4248126 -3.3060188 6.007271 -2.5333316 -1.647845 -3.5482686 -0.6595986 0.54312456 -1.5936214 3.0191336 -2.5968397 1.1578916 -2.4900582 -0.6232015 -1.373826 -3.3569756 -3.3185556 -0.97592366 2.7977755 1.4706274 -0.74233097 -3.2759163 -1.5679965 2.3949728 -0.6597278 -2.2731848 -0.6841668 -2.007868 5.7212014 -3.554673 1.6477213 1.9930094 3.0840082 2.559288 -0.51894325 -0.48542118 -2.4659536 1.2990786 4.6229057 -4.559905 4.5764885 2.8178113 1.3519185 1.8222809 1.77581 1.3083323 -5.624648 2.617384 4.719689 1.6906255 1.1092726 -1.5591314 1.1586812 3.5924804 -0.15596627 0.5626116 1.2958726 2.472275 3.4578822 -2.5656002 -1.5889243 2.896168 -3.939833 1.6213385 3.088195 -1.2333717 -5.254826 0.08198118 -0.43579537 -1.5105578 1.1288153 0.4720285 2.1257315 -4.194081 -1.5871837 0.11020831 -5.093284 -1.6133792 -1.0794572 -4.1119895 6.019805 1.8038931 -1.2167175 -2.8648655 -2.154268 -1.2608011 4.484258 -0.49038804 0.50559837 -2.0574913 -0.9543104 1.5061401 -2.7795517 0.93316144 2.799452 0.53561765 -2.4487352 -1.1790274 4.11493 -1.7463837 -1.2191654 0.9320585 -2.3245106 1.2677207 6.09347 -0.90026325 1.2332458 -1.8491712 -2.2129583 -0.74268204 0.51018906 -1.2233454 0.14873345 1.1938379 5.0476785 -3.5409424 1.0093324 1.2782114 1.6202527 4.000331 1.3371121 -0.19736442 2.3626554 3.8602724 1.0965943 1.4275482 0.6760135 2.1948326 2.3028278 1.6853161 0.5192472 -0.664572 -2.9879372 -0.25031322 4.2446856 -6.824833 -2.8621478 -3.6829808 -1.7641528 -0.8896088 1.1882318 -2.771993 -0.35681438 -0.4995023 -1.692711 1.6106501 2.1611836 -0.17496595 0.3785123 1.8520143 -1.8584564 0.71563816 0.81835264 -0.67537665 -1.3964623 -4.408195 -4.094784 0.6166951 -1.3541335 -0.8193315 2.4022007 1.5961304 -2.9972842 -0.39765826 2.7665937 3.3177547 3.1647425 -0.9222276 -2.5837972 2.4125743 2.6671004 -3.6643732 -0.60882616 -2.810448 -2.873042 0.21681347 -3.518889 1.4057331 -4.267982 -1.4819916 -2.5391717 -0.07875028 2.18924 3.8601584 0.42262378 -2.1251705 0.16565305 4.6095343 6.1990876 -3.9523644 0.37146756 0.46819714 -3.1763153 -1.7810382 -4.7682085 -2.863357 -3.5540004 2.9981644 1.3444963 -3.556412 0.48274973 -1.5280491 1.580657 -0.63317513 1.5996412 0.1664938 4.4536066 -1.2336693 0.37324315 -3.6626809 0.28739315 -0.3730166 -0.36261958 2.7560346	(R)-nicotine is a 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has R-configuration. It is a conjugate base of a (R)-nicotinium(1+). It is an enantiomer of a (S)-nicotine.
65094	7.0540247 2.5811315 -1.29017 -2.923192 -6.0150704 -6.4899635 -5.3065434 0.5185894 1.5668169 12.237819 6.4194093 -6.2841635 -0.69603384 12.148429 2.9160953 1.3969517 12.804994 -2.9269304 -9.326336 5.4770823 -9.553336 -9.116218 -8.834701 -5.0056286 -11.217246 2.9967206 2.5968697 19.555813 -2.8089767 -6.1339607 1.1961317 3.478325 -1.0969571 7.6833906 12.1000595 0.78929543 -0.53173876 4.7268834 -8.205922 2.270991 -4.913762 0.52721226 12.356619 -0.9733012 -1.9447165 -4.009037 5.251899 -2.3444948 -2.17838 7.198094 6.012799 -3.8910484 8.032503 -2.3351893 3.4096656 8.210457 2.0065823 6.3579063 -0.5650513 -1.392482 8.137205 -10.561469 -2.4109056 12.939503 -2.8339381 -3.93522 3.0684116 4.1418357 3.1326132 -3.653455 -5.3164515 3.6126478 -7.0975637 1.4724059 5.184164 -5.4227357 -2.8516502 9.527115 4.6505284 3.1202664 -3.7334807 0.05421184 0.24616499 9.302886 3.8478568 -8.270995 6.8284736 -4.025543 14.967782 -5.689579 4.2690086 -2.4055932 -1.7784969 2.6606092 -2.087739 6.703497 -1.4054961 2.5947266 -2.9422143 0.97343075 1.1051308 -7.643814 -7.7419477 1.2562338 4.6892467 4.8794107 -9.631911 -4.6398015 -4.240793 10.28853 -10.783934 1.7916903 1.9052366 -2.2506173 4.8099194 -6.027733 -1.2859637 -0.18042317 6.3368464 9.661091 4.552961 3.9751003 -2.8867724 -2.1388524 6.0757446 -12.760436 10.548311 6.4141045 -5.950009 11.326496 6.151684 0.002849862 -10.258604 1.6926799 8.1256695 1.750988 5.559383 6.151005 9.905192 6.626303 -10.258443 1.077276 2.5777338 6.6740346 2.4943943 -9.467778 -7.2626767 6.346922 -7.063861 2.1806786 -3.7964408 -5.6379614 -7.6760926 5.4816074 4.239426 -2.3822877 4.6826205 6.339496 8.5487175 -2.9971185 -6.700645 3.209136 -8.247529 -6.4508758 -12.868602 -0.8360871 8.7555685 3.8546515 -4.8408394 -3.1392293 0.42337385 6.6994276 0.1720367 2.642819 -2.152998 -4.763516 2.0033548 11.748716 -5.226264 1.7032502 -0.31647217 5.8085566 -7.3564725 -0.58381593 6.7128496 0.2699592 -0.9751296 -0.11911223 3.1046221 4.8769746 7.2823973 8.080174 5.7488327 -7.1236954 4.3711176 4.8956833 6.3137317 -0.53288025 3.2714834 4.8823576 3.9600444 -0.82117647 8.1129265 7.3638606 3.51667 5.825514 1.987864 -2.0993724 2.152276 4.7165484 1.3659959 -1.7348895 -6.1470666 -6.257945 1.4913725 4.5763135 0.56070375 -3.3855133 0.13654289 0.5691974 6.1767864 -6.6150074 -4.2580433 0.7120732 -1.9108319 -8.902022 -5.480301 2.197043 0.16750562 7.4387355 -0.279083 -0.64602983 5.3378534 -1.2994825 2.8136995 3.2327003 5.4107494 0.84894305 -0.088920176 -9.971959 -6.3348336 -0.79186976 -2.4317758 0.6720271 -4.318686 2.467132 -0.89168084 4.2556906 -3.3903346 -5.422419 3.7337415 4.403656 -0.6697743 4.9892445 -1.563792 7.2011614 5.7134647 -5.485161 0.2786432 3.9241116 -6.7285595 3.907728 -5.86844 -1.6356431 -4.966394 -3.898519 3.7692666 -3.4146824 6.612196 -0.97422314 -2.4040926 -3.1666145 -4.650521 7.454315 8.926387 -2.2971873 -3.8334875 -1.3576672 -1.4095476 -7.574497 -12.052013 -2.9414632 -2.483765 0.14326951 2.5733407 -8.60594 -13.105296 -2.7184691 12.003324 6.6853704 4.4210687 0.04494723 14.779839 -1.4983988 -5.1450157 -13.838753 1.6912445 -0.019456208 2.9225829 4.7859645	25-hydroxycholesterol is an oxysterol and a 25-hydroxy steroid. It has a role as a human metabolite. It derives from a cholesterol.
91525940	-2.2400205 1.9226809 -0.82479537 -2.3003802 -0.34581995 -6.12576 -2.4462645 1.4889717 -1.3694906 1.4632556 3.899205 -5.3474855 0.9818461 4.078591 3.0311573 -0.6445223 3.0294805 0.7277417 -6.9549727 3.9353342 -1.501505 -3.5035098 0.89819837 -5.419371 0.6022977 -0.034283742 -0.077351004 5.97671 -1.7672639 -3.1714501 -0.3882046 -2.362208 2.6547055 3.5364807 0.07351411 3.981944 0.37443826 3.415551 0.9139563 1.7032744 -2.157535 2.3997166 -0.4337211 -3.4219754 -0.86669886 -2.0090632 3.7600944 -2.0595593 0.039240018 4.104799 4.340915 0.108451515 2.2058394 3.308322 0.24003524 0.29379016 -2.71882 -2.7163188 -1.2825749 -1.165334 -1.24353 -2.4756453 -0.88447 2.2310987 -1.5607193 -0.6658654 1.2251959 0.44698223 0.61885643 2.5740836 2.6171107 0.90435255 -1.429086 1.466663 -1.734239 -2.5499709 -5.222559 4.067719 3.7836103 4.625943 -0.33962476 -4.0204835 -0.9969967 0.9784507 1.5203807 -2.0208964 -2.047898 -0.8493836 4.999749 -1.1559111 -1.5647728 -2.0510783 1.2593772 2.0426252 1.4991599 1.1813052 1.5649995 -1.3529539 -2.8529325 -1.0595214 0.133892 -3.2917786 -4.502732 -2.633151 0.56070244 0.722554 -1.4491528 -3.7318122 1.0880246 1.7640419 -1.4511666 -1.9086932 -4.0996585 -0.6290537 3.6748521 -1.5298043 2.7120776 1.5846747 -0.03724732 3.4761243 2.099898 -0.5105088 -2.3465981 -1.3885723 3.5681734 -4.5152206 4.276657 4.141072 -2.2661638 1.6975584 2.7721095 0.6034021 -5.6851654 1.6311555 4.9338155 2.778128 -1.6874319 -0.9731622 5.08813 3.7815015 -2.5229726 -0.95666397 -1.629661 2.4429069 6.2076454 -6.2734423 -1.7723058 1.3255757 -3.1008391 2.120475 4.261573 -1.9498866 -7.4191847 1.5401845 -1.0416101 2.355097 4.7806726 1.0174137 2.690062 -4.0191445 -4.6795273 0.042792447 -0.68625426 -2.4892225 3.9880013 -3.3537667 6.971592 4.042905 -3.6198673 -1.532234 0.6800308 1.2044808 4.2633586 0.33085504 1.415437 -0.71316767 4.300139 2.8411953 -3.5431023 -0.8949894 4.4796524 -1.7777599 -5.37061 -0.96486586 3.2635484 -0.12150745 -5.0243807 1.7534465 -0.07767809 2.1460915 3.9005995 0.1367392 1.4801719 -0.8251872 -3.9249961 0.14295486 4.0673385 0.01538074 0.5430241 -1.2865342 -2.1189222 -3.716106 1.3409637 3.0171502 -0.6703218 -0.66801316 0.8833103 -0.091374576 3.2646694 2.6814847 -0.84251755 3.1048732 0.7579091 -1.8793784 3.8627229 0.19511294 -2.8395193 0.737856 1.9491135 -1.4164991 1.9070745 -0.9646801 -4.9216347 1.3157134 -5.475755 0.26785386 2.3287437 1.2093822 -0.88167644 -1.583618 2.6653535 5.240417 -1.676122 -2.3209043 -1.1984818 1.0815438 0.124555714 0.11939572 -1.9119344 -1.4217365 0.49361122 -1.2181932 -2.437029 0.28431267 0.37716928 -2.8121455 1.7868946 0.14514582 -2.7888813 0.7536917 2.6940389 3.5244944 1.0929966 0.025501974 -2.601458 -0.5944521 1.8993163 -2.8768444 0.51026654 -3.5810409 -0.38718826 -4.782002 -2.200941 1.0717545 -3.079316 0.36148426 -0.20188008 0.5958165 0.69085455 0.8448082 0.37551528 -1.3787577 2.2173114 6.032271 4.814969 -1.4793146 0.47428334 1.7304305 0.014799744 -0.21245766 -5.7482004 -2.2500048 -1.881345 2.1074061 2.91913 -2.5600088 3.3827674 -0.20437291 3.5421855 -1.0565047 3.2952974 0.02380887 4.0183396 -2.23517 0.7956988 -3.3632874 1.4903939 -1.5792851 3.091287 4.7490187	Vanilloylacetic acid is a 3-oxo monocarboxylic acid that is dihydroferulic acid in which the benzylic methylene group has been oxidised to give the corresponding ketone. It is a 3-oxo monocarboxylic acid, a member of phenols, an aromatic ether and an aromatic ketone. It derives from a dihydroferulic acid.
1549095	-1.1196352 2.8674567 0.45783946 -2.3794258 -0.07978721 -4.9020243 -4.364727 -0.18407637 -2.2057486 2.4041677 7.0905867 -5.159982 2.0238967 6.3561926 4.1183558 -0.24541254 2.656282 1.179688 -6.8116164 3.9936311 -1.0864925 -1.6424255 0.80080986 -4.6498737 -1.112802 -0.0419894 0.7238333 6.8689547 -1.7056485 -1.7605132 1.0426254 -1.5845169 1.4668665 2.217378 2.90621 2.6652951 1.0153711 1.9498463 0.70928484 -0.9027355 -0.36715978 0.4227736 -0.37903756 -3.438285 1.0824918 -2.010806 3.76213 -1.9692686 0.98306763 2.5481663 3.6074898 -0.08159849 1.5073093 1.4257996 -0.90573835 -0.14385185 -3.389995 -0.648157 -0.808826 -1.5716994 -2.0106413 -1.0711173 -1.8167332 2.8494415 0.60940146 -1.1970326 0.17437854 -0.50004405 0.37431958 -0.5502021 1.8674132 -0.32780358 -0.83455324 1.0457431 -1.4383652 -1.8404962 -4.635637 6.535618 4.068261 4.004523 0.775075 -1.8505304 -0.09926524 0.3721855 0.44659084 -0.7875861 -1.8070213 -2.3856742 6.35736 -2.5516129 -0.6152107 -2.9687896 2.090153 -0.45164555 1.3462015 0.24850181 0.93299764 0.53431803 -2.8062568 0.35546556 1.0842845 -3.1086934 -3.6869032 -1.2084551 0.58780974 2.4322042 -0.05972715 -3.1259205 2.389416 0.63200176 -1.8985293 -1.2077798 -3.2502651 -2.5157235 3.845789 -1.6083028 0.021771736 1.5556524 0.9016551 3.5605693 3.6126611 -0.11237808 -1.1491389 -0.11934225 5.06226 -6.143246 3.2726889 3.9355836 -2.8398435 2.109693 1.3530397 -0.3009531 -4.8084397 -0.13345975 4.6037493 2.7513492 -0.5149711 -2.4104514 3.3339977 4.04581 -2.5560527 0.772892 0.059294343 1.4718244 5.8353834 -6.214217 -2.1122954 1.7479568 -3.5464103 1.3032775 3.6621904 -1.884931 -7.616605 2.0966654 -1.0467135 2.153521 2.0199485 1.1903651 3.0149932 -3.9171777 -3.1383252 0.7647359 -0.42972252 -1.794164 5.7019577 -0.5206701 5.121401 4.12082 -1.8622897 -1.0105231 0.80335534 2.487301 2.615058 -0.46050057 0.72477925 -0.36939973 3.4357765 0.9656938 -3.344362 0.7929029 2.1076305 -1.0125656 -4.7794476 -2.1237056 2.1744354 -1.3919677 -3.1856086 0.5024105 -0.5454917 0.91611814 2.4529176 0.37998843 1.2519591 -0.28585577 -1.4077023 1.6941044 3.53148 -1.5673326 1.2463682 0.3258206 2.2433987 -2.4997156 1.8724569 1.5530581 0.83449537 -0.9205661 -0.82045853 -2.1608195 3.2549348 0.81277287 -1.2015638 3.227975 1.6299838 -2.0495222 2.2946186 -0.37415117 -0.20011817 1.3141961 0.9875001 -2.146405 1.9654422 -2.400249 -4.0436163 0.3881838 -4.162588 -0.16743293 1.9803588 -0.55533046 0.15922183 -1.3098828 2.7344182 5.162763 0.88920367 -1.9456494 -1.72014 -0.6935297 -1.1877944 0.020042814 -2.2087746 -1.9723809 -0.6748291 -2.386391 -0.75048435 -0.87872946 1.0129741 0.8330414 -0.2653865 -0.00050882995 -1.6433846 2.6795578 0.79448086 3.5250647 1.8173108 0.16170016 -0.91513205 -1.74824 1.7600038 -3.0900865 -1.2502162 -2.9784 -0.61268556 -3.9247549 -3.4077907 0.8095503 -3.0089264 0.43828154 0.8920072 0.45931658 1.1263481 1.4698312 0.39417738 -2.138179 -0.10315202 4.1159863 3.6050906 0.6001617 2.123904 3.4146945 2.417569 -0.6609365 -5.4855075 -1.5839223 -3.8823183 3.3619783 3.7974396 -1.5584811 2.606518 -0.3537668 3.677978 1.9344412 0.0025985315 0.95421255 3.8877525 -0.79519045 2.003782 -2.1468937 0.6868055 -0.55387425 2.1009052 3.1874108	Coniferol is a phenylpropanoid that is one of the main monolignols, produced by the reduction of the carboxy functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring. It has a role as a monolignol, a mouse metabolite and a volatile oil component. It is a phenylpropanoid and a member of guaiacols. It derives from an (E)-cinnamyl alcohol.
70680341	-5.556673 29.047121 16.899115 0.37917876 3.9269552 -72.68898 6.9884048 -1.7673118 45.45925 13.184898 -4.5543313 -19.486593 -36.19689 29.907187 19.471046 -10.280772 18.944872 -28.367834 -88.69778 41.354782 -19.842228 -50.399235 -38.729935 -17.66801 -35.99448 10.0444355 6.1743264 20.503536 6.411712 -18.863335 6.9290786 -4.0530987 11.767006 30.826496 63.891148 -2.8436263 -17.39789 35.849445 7.2928896 -1.3497338 -43.171158 11.467765 -8.135515 5.086623 -9.687141 2.0869107 -3.4721882 24.070501 -3.077873 74.7902 24.054483 -10.7595415 34.360683 1.7023847 53.552155 2.1801677 -14.835851 31.991991 -13.834797 -6.3639383 13.260812 -27.415314 -0.015087202 20.458769 -18.976315 -3.780494 12.022128 15.614868 -4.766205 -30.048319 2.2201507 17.020172 -29.075417 18.426582 3.6650734 -22.5112 -57.070255 43.421196 -7.008011 7.841656 -27.542397 -25.513952 -16.68021 8.248191 16.935484 -4.4304433 34.382977 10.061329 25.559196 -14.636679 -2.4141414 -4.1515384 -1.9369738 6.6842427 -3.3974228 -20.727924 29.830193 12.351885 0.86272675 -12.810853 32.48769 -1.8070378 -48.37642 -0.69031775 34.614258 17.577791 1.0717452 7.69337 7.2717705 13.0557375 -23.556274 23.805523 19.056986 -9.50653 53.02459 -33.54521 -17.809423 15.089672 38.497593 27.345732 36.1762 11.610298 -44.76191 -12.888948 19.24851 -71.5761 53.68283 26.787254 -45.24606 27.280994 -2.0391574 11.680259 -37.831905 53.835953 78.074165 18.727793 22.32703 -11.475928 48.29155 47.802345 -31.352398 1.9359431 15.80404 12.493045 79.45233 -22.080044 -29.424633 55.677162 -44.809998 10.196181 36.293156 14.794573 -32.54976 11.2303505 -3.0772998 25.95229 64.79748 35.48275 67.76414 -14.995126 -62.363346 4.9585495 -28.16972 -1.1955967 21.263369 -8.34221 103.04294 24.359293 -33.53384 -0.99350107 28.377132 38.66818 28.599625 -12.087453 -10.70864 5.9472084 41.79779 39.31621 -8.941697 -2.7851124 -40.44317 9.148038 -35.491 -1.2549366 4.9598236 -14.727058 15.586911 -32.279152 10.447828 -6.1445675 22.15844 19.320581 6.851637 25.518871 2.825669 28.73494 4.2142377 3.1346562 6.426924 7.632323 5.686306 -3.8122234 20.110096 46.559353 21.452978 -4.219602 -12.932335 1.6564745 -2.4635909 30.76895 8.362141 -8.841618 -30.699755 -15.519004 -20.592472 28.896442 -6.6921477 2.46488 17.884644 -25.930962 -9.935094 -9.083215 1.7354001 33.420654 -12.759115 -37.28097 -35.70168 7.4441876 20.522923 13.386253 2.9388967 9.015732 13.834967 8.200642 -10.424816 3.4468734 43.73448 -1.865905 -48.59675 -21.738367 -14.95993 -9.622322 -3.4480357 -5.103055 32.170437 10.337963 4.120932 -26.896011 -7.3276505 -7.528904 10.379397 11.5662 -24.414185 19.885836 27.565002 33.09298 -1.9349834 -54.707848 -26.386162 14.112558 -28.673939 -21.673737 11.391143 -2.0930767 7.851939 -16.946688 27.057034 16.063845 31.620617 -4.5785885 3.2025993 4.508481 1.8345366 0.58125365 56.213314 53.985928 -2.9221373 -25.429098 25.608337 21.951654 7.1105876 -14.73668 4.462817 -1.3498908 35.363213 -31.406672 -22.337238 -17.832949 43.29647 13.234003 11.521095 -18.392416 62.300648 -3.05079 17.874678 -48.261948 -7.4993205 -14.97447 28.530724 13.396109	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-alpha-D-Manp is a branched mannooligosaccharide comprised of nine alpha-D-mannose residues configured as shown in the diagram. It has a role as an epitope. It is a mannooligosaccharide and a nonasaccharide.
70679155	5.8802 10.045844 3.4645836 -15.026833 7.0054045 -12.204639 -4.54317 11.527627 -10.651913 6.890074 14.364711 -17.662682 2.2919714 -0.34442458 -1.6011127 -9.501635 -4.9997835 9.122472 -23.147867 0.88616586 -13.1245 -11.496588 -3.0946944 -23.889208 -9.805104 16.569595 1.3253375 19.908785 -12.20278 -13.325495 2.2307994 -11.044071 -3.5108106 12.191483 17.032078 13.925706 -9.347663 29.074574 -6.227926 13.456805 -5.0768104 -17.877031 -3.8579364 -5.3771567 -22.902382 0.8673788 -0.9469975 4.1964593 -1.0135658 10.207885 16.939781 5.131215 14.223663 8.551768 12.926935 -15.801608 3.555235 -1.5826079 -1.2673115 -10.246381 -2.482503 -22.754522 6.610642 24.84153 10.185977 2.8054407 1.4506625 -2.9454937 7.00286 -7.3448625 -0.9701532 -0.19202027 -12.094532 11.63426 -3.6785574 3.4154716 -8.012171 11.117668 3.4001296 6.9482584 -13.832126 -2.3063495 0.18587337 13.832347 3.1426027 -2.4946277 9.290319 6.720131 26.420095 -10.211191 1.2480928 11.402635 12.611427 -4.2948728 -1.8337121 1.8651923 5.2145905 0.97004193 9.753967 16.54146 12.086335 10.340937 -8.533902 -1.3441616 -18.294468 7.9239006 1.4067621 0.5532134 9.322276 21.168428 -14.079787 6.9746094 -19.86395 -3.3703818 6.687005 2.3931649 -4.75797 8.198723 11.660733 19.795677 25.358915 7.229483 -15.934467 2.1639218 8.752889 -36.354286 19.691149 26.349155 1.3292084 14.809777 24.21969 -14.575696 -9.884694 8.655079 13.677965 -4.89752 10.061972 4.744336 29.633215 -0.95250523 -13.126351 2.9044218 2.1525722 11.102835 24.808388 -31.445095 -7.5693274 24.315895 -18.950104 1.047664 7.6968093 -1.5026162 -18.859344 6.6044407 -10.984913 7.541391 8.987691 22.762802 30.659035 -2.4844716 -18.105293 8.394105 -13.477977 -16.481087 17.431444 0.8159841 11.490023 19.62638 -9.583599 14.255172 9.813926 22.810524 -1.9070007 2.057986 -5.7150626 -3.5628936 32.351086 11.86674 -24.139542 -28.670195 3.013574 4.765842 -10.857258 -1.5054506 15.607965 10.033955 -6.592159 2.5855403 9.613535 18.916552 9.404265 28.15463 -5.734251 -4.906157 -0.6306896 1.8998905 1.5383154 13.882297 9.35417 3.00417 -13.839112 -2.692464 7.1080427 6.85753 6.6625633 -12.487936 1.8355625 -0.8422282 3.8890767 2.1056283 -7.716646 -3.6069305 7.118464 -16.95307 -3.1381626 0.8444691 -11.998029 0.60275733 19.31088 -6.815827 -7.11261 11.153354 -10.0613985 6.7173204 -35.019585 0.96635425 -11.718173 -0.052612998 -11.300058 16.000296 2.2527122 6.4587154 -11.831851 -10.448112 5.3796163 -1.206674 21.842375 -0.478772 -10.537106 0.68774754 -2.4835703 -4.3826604 8.325081 -8.207913 10.092246 7.7851934 2.202785 -4.8710895 -6.994128 14.846008 10.346117 2.087782 1.0919623 5.483153 2.1093483 -6.029791 11.654054 -13.755195 -13.660634 -8.6790905 6.2293987 -11.061345 -2.4946735 -9.737269 15.619538 0.49942964 3.7433987 -11.876587 15.657784 -7.520912 -10.79684 -6.958516 4.183941 3.2773724 6.1465645 22.663513 -5.910324 -8.632742 13.710229 -9.143783 -8.348121 -2.634844 -8.456441 -1.648661 19.028677 7.3255596 3.4403868 -1.2440399 12.588831 9.792335 18.866102 6.8465343 12.561738 -5.0923653 8.1112585 -15.594154 4.263093 4.391689 8.957699 10.581457	N-tricosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
126843465	3.646382 7.8410087 0.15175405 -2.429177 -2.300861 -15.165524 -3.3507636 0.43045527 5.85302 6.029982 4.8598604 -6.889225 -4.3755407 12.220495 4.344182 -0.1401507 8.311203 -3.9034972 -16.902529 10.220262 -7.9606714 -11.82781 -8.897758 -5.952671 -8.010653 4.1467495 1.3171899 12.644121 0.7686893 -4.9030814 1.0391495 0.041668326 3.3145735 8.56451 13.529238 -0.71233463 -1.178387 7.011101 -1.0508657 0.01171419 -10.941235 3.7130375 5.44045 -1.692083 -0.114744455 -2.690164 3.8764222 -0.8463368 -2.6862988 12.943917 7.645233 -4.933177 7.117126 0.18064235 8.152321 5.2062426 -4.5734577 5.895277 -4.366132 1.024633 3.0878353 -5.3457303 -3.4565985 7.861041 -4.6884356 -1.847168 2.455349 5.3816795 0.41860104 -5.8469114 -1.3811625 5.5686035 -6.031345 1.0967288 1.856492 -8.338279 -12.874064 12.425087 4.942819 5.950254 -4.8497033 -7.6635494 -2.8498304 4.3580966 3.1558454 -6.476845 5.798234 -1.8502587 11.608172 -5.119142 2.1539443 -4.462387 -4.5938606 3.1151035 -2.554759 0.38226065 3.4275503 1.5396397 -4.2674727 -4.33972 5.20266 -9.379611 -13.175436 -0.52959156 10.72977 4.9756775 -5.50313 -7.3398485 -2.5131876 6.061268 -8.822144 2.4605503 6.307959 -1.5672506 14.022595 -9.964264 0.4004845 1.5443109 8.808627 8.89852 7.0259075 1.9230676 -9.243663 -5.553935 9.932661 -17.142239 13.65931 8.0795965 -9.4304085 7.6104035 2.0309207 2.7882128 -13.172715 7.1658063 17.390146 6.8932214 6.372965 -1.1389575 10.772105 11.610547 -7.0729685 0.18668404 2.6997597 5.3572383 12.659496 -6.3678436 -6.934768 9.062076 -9.008353 3.0179439 5.2670603 0.10731218 -10.478458 1.1149238 1.5426251 2.6603074 13.906574 4.6091084 9.770913 -7.275674 -13.776447 1.4098577 -7.5443697 -2.695468 -2.4269052 -4.673183 20.987331 5.760376 -8.386463 -3.6462264 1.9735906 5.6518383 6.123106 -0.46289873 -1.6635658 -1.7272865 4.6261635 9.135087 -3.1086648 3.6349673 -2.8048313 3.67032 -12.042274 -1.1821357 4.3984785 -3.9818544 -0.90240645 -4.8617883 1.1812853 1.6493748 9.178751 4.752996 3.784418 0.7255123 -1.9832048 4.171034 5.777783 -0.2879582 0.88554347 2.224316 4.632553 -2.9700418 6.6815395 10.370454 5.845165 3.0943267 0.73514223 0.4944174 2.457293 8.414778 0.44629025 0.5210851 -6.4710746 -4.2992554 1.4293071 5.7627993 -1.0909437 -1.9432725 0.28604302 -3.2961352 3.3135226 -9.560763 -4.855179 3.6157224 -2.6508396 -9.826224 -3.676714 -0.15203752 2.2042882 1.5429473 2.0264559 4.3323207 5.378195 0.81644046 -1.6420766 3.0939796 6.082158 1.0576508 -5.1567125 -6.5441904 -4.7295556 -5.688579 -5.8444138 1.8502953 0.8623102 -1.4626832 2.3922553 0.55568886 -2.9669623 -4.766367 3.6794105 5.228645 -3.7701058 5.3365784 2.1378105 8.875239 4.6590557 -12.099228 -1.7009257 1.2988263 -7.484951 -2.0266387 -2.6318839 1.003489 -7.31852 -4.9190474 2.644744 0.3711104 7.526363 1.4531116 -0.09486057 -0.81999975 -0.3011361 8.65884 14.657399 2.8696682 1.5095694 -2.4881167 0.22346139 -1.2233093 -6.683632 -9.045974 -0.9154749 2.1798491 5.291877 -10.768986 -7.594149 -4.5144753 12.021323 4.0916405 2.4071007 -4.146186 16.491037 -0.41286522 0.07957928 -13.717341 0.9378209 -6.0445476 6.2974234 5.5116043	17-epiestriol 16-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 17-epiestriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 17-epiestriol 16-O-(beta-D-glucuronide).
8354	-1.8880063 3.9433868 -2.033972 -1.154132 -1.4768528 -3.4571743 -3.8085873 1.5688 -1.0539033 1.1520631 3.0134454 -3.929253 -0.23347864 4.435568 0.79496133 -1.7793515 2.1626062 2.3671243 -5.2996635 1.6788676 -1.9024212 -0.6262206 -1.0326369 -2.6730814 0.42332152 -1.5902787 -0.9364414 3.347324 -1.4964138 -3.82829 -1.3684416 -0.655592 1.0008955 1.4785073 1.0764184 2.82092 0.26814896 0.48806673 -0.5561144 0.20492396 -0.49294215 0.86526334 2.1578708 -2.5907903 -1.6667573 -0.8955203 3.5346594 -1.0288304 -0.2131128 -0.041376054 4.6520033 0.28137755 1.5172487 2.1565547 -2.9770074 -0.5757548 -1.9407512 -3.4161189 -2.459252 -0.6348449 -0.91380876 0.9138624 -1.2539684 0.10613635 -1.8667383 1.706025 0.30490655 0.881945 -2.1820707 3.3182511 1.0059594 0.95732045 -0.2972179 -0.30183458 -0.55646616 -2.6251638 -1.9142344 4.5180354 4.226594 5.091531 0.8145013 -2.4814725 1.016052 1.9340146 -1.2659314 -0.3631913 1.699862 -0.9726597 5.7352304 -3.3490233 -0.3674773 -3.0954614 -0.4465682 0.3267964 -0.7974264 1.3646233 -0.3658195 -0.042112716 -2.9074383 0.9391646 -2.6882722 -1.9793415 -3.8422837 -0.11570294 2.136517 0.7356475 0.33134684 -1.6560899 -0.43404317 2.0888488 -1.581777 -2.6118793 -1.9665534 -2.4156923 4.249768 -1.6437554 0.6969083 0.6856855 1.2175041 3.6726446 0.7664408 -1.1358461 -4.3829837 -0.51393193 4.2673306 -3.0734978 4.1644235 3.1408508 0.8526305 1.8717605 3.5037396 -0.17443615 -4.31867 0.8723396 5.8195724 2.0668323 0.45865753 -1.332716 0.73342556 4.512049 -1.7631868 0.13474277 -0.103901386 2.6399748 6.492709 -2.2236497 -2.8784275 2.4912043 -2.3209183 -0.41161144 6.0925694 -3.3844497 -7.1970625 1.2496939 -0.75157857 -1.2976559 2.7285366 0.06868756 0.30228722 -3.6045156 -0.22806719 0.13539849 -5.4853773 -0.6755587 2.8983488 -2.6164799 7.4783463 2.0083294 -2.3062313 -2.1920078 0.027024813 -0.39225602 4.4826236 -1.1799077 1.5643551 -2.4902682 2.691594 0.9900296 -2.7624133 1.9859234 2.948049 -0.17820407 -3.7952085 -1.4955357 1.0449249 -0.34584534 -3.1480489 3.6233058 -1.1816063 -0.97834295 3.5577674 -0.27794185 1.0663455 -0.898293 -3.3714764 -1.0172485 2.366312 -0.90253013 -0.69345456 0.5682912 1.0282006 -6.1219993 0.22937034 1.9964838 1.4809293 2.0627525 0.92962354 -3.9365 3.425384 0.4932589 0.8568256 4.951821 2.2485254 2.7744 2.7544935 0.3085512 -0.51610166 1.670312 -1.2461139 -1.5474169 1.2333635 -5.6650867 -3.052386 -1.5544508 -4.24596 -0.6694339 3.7555923 -2.7258124 0.9643088 -2.7655623 1.0410228 4.833578 2.3493268 -0.704231 -1.8459916 -1.0751292 -1.2031561 0.3063742 0.38955352 -1.6784457 -1.3227155 -5.880987 -4.493197 0.1398771 0.010535633 -1.9585403 3.2247405 0.4573446 -3.2296581 1.0623978 3.7332258 3.8987722 2.6109042 -1.4178189 -2.0496557 -1.1498036 2.1603768 -2.5406919 -0.006982982 -3.8310149 -0.3221632 -3.0695162 -4.1924424 2.1915483 -3.259851 -1.3759589 0.2999081 1.3133378 0.7183635 1.6553626 1.9995725 -1.432906 -0.26576707 5.4242897 6.179292 0.26127076 1.5880095 1.3804008 -0.38763136 -1.5867667 -5.054874 -4.206345 -2.8511746 3.6088586 2.8198237 -1.493942 1.1267066 0.29123348 3.5786445 1.7277676 0.27683818 0.725653 4.8682566 -2.108088 2.0812395 -2.87 1.5750366 0.5396496 1.4586455 2.953549	N-(hydroxymethyl)phthalimide is a primary alcohol comprising phthalimide carrying an N-hydroxymethyl substituent. It is a primary alcohol and a member of phthalimides. It derives from a phthalimide.
164912	-2.5391886 9.193825 -2.3983185 -2.8550878 1.8399484 -9.116227 -11.149306 3.4778535 -10.811413 4.628123 5.5169306 -3.1665325 2.4766314 6.554108 6.2009583 -4.1322184 1.7821088 1.6436503 -8.66854 5.39789 -6.5250673 1.7671242 0.75327015 -6.835808 0.7903048 -2.168177 -3.7465806 6.663813 -0.6931461 -7.6073256 -5.1431317 -1.8701129 2.7574887 0.71935046 -2.267597 4.8617005 6.7023273 1.2050027 -0.035597578 0.10341433 -5.6795125 3.663779 7.150402 -3.669059 -5.9425216 -4.386161 11.27446 -5.454443 -3.1942332 0.7573982 10.656553 0.6378845 3.3026965 1.398821 -6.566532 -2.1984942 -4.557802 -8.755812 -8.844723 1.6831778 0.22601879 1.6748995 -0.10191348 2.6609435 -0.72798514 5.9498453 -5.174419 -1.493685 -3.3919697 3.7051134 -2.3173053 7.0200653 -2.2855933 1.9208348 -1.2460135 -0.93135905 -3.0623727 7.4234467 3.81054 8.281494 5.7810884 -2.9752183 4.265787 0.20602554 -6.9150834 -3.2384896 5.0713625 -7.1609225 8.885794 -0.22471017 0.23265281 -12.780798 -0.17424573 1.6038616 2.0350285 2.23124 -3.11975 -0.4583558 -11.66078 -1.1533319 -6.501761 -3.5591424 -4.0377154 -3.7449207 4.760381 1.6634617 1.495954 -6.8974514 3.1429994 0.7969805 -0.9816977 -8.27437 -6.7401896 -4.6899543 7.0273867 -4.7835093 7.1095605 1.671893 -0.57847726 5.6853585 -1.4039594 -1.4617002 -6.3218927 -0.9361396 11.812777 -8.620921 1.8070464 6.601214 3.942115 -1.1990296 8.066031 0.15423903 -8.789758 0.86209136 5.484779 4.9324393 -5.694847 -10.486045 -4.4416304 3.499066 -2.3334131 2.824779 1.2201661 5.3908916 15.113861 -6.8458095 -0.91807663 -0.28986675 -6.8636937 3.1017518 15.809751 -11.857228 -15.955052 3.5236928 -3.2153933 -0.10568398 1.0812844 -2.6377285 -0.15899542 -12.167338 1.4901823 -1.8100362 -5.5693426 -2.332989 5.4368753 -1.7883574 14.654773 4.3065567 -3.2401903 -5.302714 -2.0194752 -5.412805 8.354794 0.18715471 7.9554853 -7.57981 5.3323994 -3.1126037 -11.185752 -1.6909829 13.478961 0.868676 -7.14543 -1.8260374 4.7775474 2.723711 -12.316603 4.2513885 -4.958025 -0.67908245 10.196296 -4.730492 -1.9969981 -5.696098 -7.7296352 -4.1939664 6.1345363 0.4024313 -1.6642517 -0.78290015 2.8566232 -15.16944 2.586848 3.1890497 2.0780544 0.7947835 2.404543 -4.4069905 9.462253 4.7306857 -0.5611087 12.208621 2.3732982 2.9214146 7.9813375 1.262651 -5.721371 4.836588 -0.167198 -5.078571 5.5180244 -13.732623 -6.514277 -6.382855 -10.862445 1.9266893 9.489789 -2.7057776 2.0806863 -3.9074423 3.6862326 13.42313 5.5884466 -0.9115749 -3.6442726 -1.6637298 -7.256433 0.51052773 2.803779 -2.0289655 -0.7223211 -7.5975795 -5.341095 1.2616473 -3.738788 -4.840116 3.9589846 -1.977452 -8.725311 4.567507 0.9140908 10.286696 7.1161475 -3.5923054 -5.1093636 0.6350522 4.82415 -4.3235874 -0.26603514 -8.887709 -3.6466918 -1.0363431 -10.019471 4.164011 -8.630225 -4.5205374 -5.592253 0.99680626 0.39217445 7.901753 2.6031077 -2.5171218 2.5904052 11.23411 13.206393 -7.482595 5.144523 9.386094 -0.80747694 -2.6254928 -8.730968 -12.250031 -8.011719 10.625379 3.5847309 -2.1152704 8.066672 -1.667813 4.9197164 -0.69215477 2.0723283 3.957147 7.018753 -3.1435246 3.9351175 -3.2259064 2.4532433 1.7014797 0.08090401 4.959816	Tetraphenylphosphonium is a polyatomic cation consisting of four phenyl groups attached to a central phosphonium. It is a polyatomic cation, a phosphorus molecular entity and a heteroorganic entity. It derives from a hydride of a phosphonium.
9049	-1.0269637 4.6656084 -3.950353 -1.3881602 0.20843151 -2.9149356 -6.4349966 2.245896 -1.3736975 2.1440027 5.390978 -6.0644817 1.0143924 4.615126 1.7757938 -1.7859107 2.6277883 0.32617754 -9.355928 2.3046265 -2.4540079 -2.5280263 -1.955804 -2.32676 -1.6473248 0.12900485 -2.9578795 4.8335557 -0.9366496 -5.832374 -0.8260059 -0.18634129 2.6460896 5.0948358 2.1324065 3.7218928 1.2854733 0.6728098 1.4617729 -2.5065715 -2.5483584 1.2758973 2.9764493 -4.156402 -4.1194897 -1.1083033 4.6058435 -3.4326181 -0.3061278 0.3581909 3.8036275 -1.2174599 3.4106 1.5528309 -1.3372895 2.038452 -1.7740617 -3.911889 -4.0871058 -1.6619155 1.3687612 -0.0950564 -0.0739627 3.5120313 -3.3339026 0.20552142 0.9327901 3.4842293 -3.24394 2.8435512 -0.38348818 1.6557665 -3.3738942 -1.971516 -0.23953772 -0.21228275 -0.2921657 4.4678926 6.0529337 6.7708325 2.3208592 -2.8995183 1.2959385 2.8924398 -1.5475656 -0.41624665 1.335266 -0.5269745 5.390936 -3.278083 -1.9232996 -4.9098735 0.09424549 -0.24467115 0.38810873 3.5814621 -0.46873766 -0.034017578 -4.7054014 -0.8064226 -0.17745174 -4.315475 -3.256199 -0.57600677 2.9714742 0.90363175 2.304046 -2.3201861 -0.31152618 3.061207 -2.3509595 -2.0430999 -3.643554 -3.9366493 6.2974944 -1.4753569 2.9667747 -0.12234397 1.558454 4.808515 0.94831264 -3.182642 -5.356366 0.15545471 4.2097588 -3.635664 5.576387 2.8318388 1.1578647 2.7549212 3.6623125 -0.81150436 -5.703802 2.0244417 6.226689 2.2984633 -0.4129587 -0.30653667 3.9165463 3.9846635 0.33636066 -0.6078737 0.311616 1.2652079 5.6357994 -4.7026286 -5.0082383 5.2359166 -5.219317 0.3093832 5.682794 -2.9852185 -8.309245 -0.2835951 -1.2666568 -0.68028885 3.9803972 1.4244953 0.09166805 -5.7697353 1.6812781 -1.7490388 -5.409685 -1.0442566 1.3671212 -3.9428787 10.477896 3.7870069 -1.8582242 -2.185663 -0.88405174 -2.2229147 5.291047 -1.0130634 3.4043055 -2.908753 1.3098707 -1.1554139 -0.6754837 1.7528766 2.804142 -1.6299318 -2.2064066 -3.7123027 4.6739707 0.4452493 -6.3612714 3.98091 0.050780952 -0.15239102 9.563781 0.0045135617 -1.3887942 -2.8802478 -2.1132765 -0.6367582 1.8779931 -2.6563578 0.81613404 -1.644514 2.7166007 -6.032873 2.2281342 2.4236503 0.5323897 2.422523 1.6793239 -3.6997685 5.5242925 1.7986649 -1.0199461 7.948473 3.4524217 3.0720778 5.0758867 1.858027 -0.26111105 4.2812295 -1.4120089 -0.0948323 4.6120453 -12.782284 -5.003276 -1.2049079 -6.2954397 -0.917853 4.027776 -6.185851 1.7300639 -2.2052011 1.5515034 7.314521 1.5050498 -2.1636014 -0.3539689 1.2987461 2.1437776 0.3711577 1.8380315 -1.2255656 1.1545817 -4.336374 -3.7113721 2.9462366 -3.8287895 -3.594818 3.5995 1.5807679 -3.085394 -0.1901162 3.1292121 3.2462492 3.3916779 -0.49807817 -1.9387114 2.3170888 2.3482063 -3.1349576 0.48321295 -5.6831007 -1.3490485 -0.2088888 -5.1627345 4.1421857 -4.055977 -2.021642 -0.62333363 1.6000534 0.9790947 2.9958854 0.5482602 0.1705838 0.881807 4.771928 7.351494 -5.3210554 3.3435574 3.9731815 -2.1399426 -1.8581455 -4.1792874 -5.26489 -1.0717007 3.961139 1.5745451 -1.9287015 0.3457494 0.6184194 1.795594 -2.151847 2.7179537 0.20786531 5.011215 -2.8563216 1.251634 -4.0329022 2.032668 2.3736794 -0.9569658 1.0660425	Cycloguanil is a triazine in which a 1,6-dihydro-1,3,5-triazine ring is substituted at N-1 by a 4-chlorophenyl group, at C-2 and -4 by amino groups and at C-6 by gem-dimethyl groups. A dihydrofolate reductase inhibitor, it is a metabolite of the antimalarial drug proguanil. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antiinfective agent, an antiparasitic agent, an antimalarial, an antiprotozoal drug and an antifolate.
134160282	2.422942 9.171792 -2.726332 -10.521552 1.3883454 -13.411327 -8.98003 3.9824548 -8.90775 6.8369985 8.556177 -12.431907 0.07785882 -1.8732566 0.3938495 -6.826354 1.8697872 -0.46466637 -10.177032 5.8787622 -7.127133 -1.6806734 -8.820866 -7.859409 -3.2643533 2.925252 3.0430174 8.595869 -4.6196356 -8.314968 0.6153927 -1.2779286 0.167298 6.983668 5.700389 0.50640917 -1.3832344 4.0353785 3.5031514 5.918418 -6.4638762 -0.691544 0.8670331 0.8600092 -10.648122 -1.7988462 1.0896453 -0.88213 -5.594463 6.383699 7.288715 0.7494144 1.1640236 3.324859 4.395241 -0.45407158 1.3038468 -0.08397352 -6.6370387 -2.6475883 2.8900812 -4.669875 5.844092 5.530909 -6.105748 7.2791452 2.2549143 3.151114 -1.2850269 3.0100389 0.902902 6.5676003 -11.300389 0.2784884 -4.5742083 -1.8528321 -4.916826 2.1825683 2.3874938 11.167718 -9.205592 -6.2253113 -5.5532026 10.525609 3.7009354 -7.061547 4.3677607 1.1733661 10.874005 -0.2808252 -0.41535848 -1.4830621 -3.7584057 5.03229 -2.8861942 1.3650326 -1.4646091 -2.7554138 -6.2641215 1.5571316 3.8771093 -0.47134018 -9.26707 -4.2894654 3.603864 -2.2235456 -1.526536 -3.8265066 -1.3902142 8.966599 -6.413997 -2.6408217 -5.2628756 3.3174226 8.819956 -7.418707 5.1031003 4.76124 4.7090855 9.480491 3.316611 -1.2801522 -5.6761794 1.1669065 5.903732 -10.585371 13.243772 11.882422 2.047923 3.7748451 12.274163 1.8724467 -8.969508 10.613732 7.8810577 -2.499007 -0.90112835 -1.4704853 12.160338 1.7658367 -1.4463351 -3.4358003 6.08808 7.4154987 11.411011 -11.536703 -2.9727163 9.325436 -10.746137 1.5673548 5.2074018 -0.99113303 -6.5620303 1.133329 -2.0008283 -0.78846705 8.311061 4.831492 8.760562 -5.244902 -10.94297 -1.2057189 -6.868844 -7.6143575 3.672596 -8.688798 17.118938 6.1022067 -5.81747 -2.8322206 -5.653031 3.311711 5.5613055 1.133091 1.2980047 -6.39025 9.907173 9.681629 -13.834249 -13.812282 7.8310685 0.1582299 -6.2963595 1.0073023 7.9310813 2.6827352 -4.711815 0.65339243 3.8894975 7.033981 14.125572 7.003362 1.3098062 -5.388909 -8.262207 1.5052212 3.9940197 2.1873457 3.9560509 -0.5288472 -1.989841 -8.803065 2.3313954 7.352504 0.18346426 -1.8518144 6.742631 6.0216875 6.1739984 9.544634 0.55780685 4.060623 1.3983605 -1.6706458 5.141096 5.473659 -6.8456764 -0.65264034 2.6311646 0.1795409 4.418399 -4.7811966 -6.1500163 -0.6242926 -10.619332 1.0296357 -1.6712092 -3.0139086 -8.106683 6.215205 -3.5091558 2.1846924 -7.5688677 -2.276434 4.5612316 6.860753 3.6213124 -0.340878 1.0735321 -0.31261352 3.7554789 -0.88578844 -3.9411793 -0.57111657 -3.089097 -6.0165215 0.892166 -0.33078262 -6.0639596 4.7134876 9.322886 4.7885156 2.285746 6.817874 -2.0677059 5.6335373 7.5681653 -8.635052 1.9708449 -4.7870865 -0.86768305 -6.329311 -4.6316266 0.23548803 1.0158193 -0.729065 0.12500049 6.5317564 8.449899 0.5982931 -4.946867 0.33849603 4.0873733 6.4760165 10.424774 -4.5786247 0.4411989 2.0940614 -3.5357196 -1.4059625 -6.0112967 -5.4362373 -3.1763904 2.372917 8.25494 -3.9081757 2.4619188 -1.1590929 4.0604734 -3.234838 10.94264 -2.1689444 7.330132 -3.5149007 -1.5044686 -10.77392 1.5682023 0.3828461 5.7065086 5.6079407	Ac-(D)Phe-Pro-boroArg-OH(1+) is a guanidinium ion resulting from the protonation of the guanidino group of Ac-(D)Phe-Pro-boroArg-OH. The major species at pH 7.3. It is a conjugate acid of an Ac-(D)Phe-Pro-boroArg-OH.
5491366	-2.8389542 6.2379923 -5.0253677 -5.7953053 -1.2555296 -10.330713 -4.1284895 4.3542895 1.4812789 0.3492475 8.860276 -13.04405 1.1282376 14.102102 8.165246 -0.5768285 9.557304 3.1500401 -17.03049 6.7808633 -3.746722 -13.077872 2.11853 -10.683585 3.746317 -1.964376 1.6574768 13.272857 -5.3217573 -5.9511466 -1.55185 -1.6338179 5.1102357 7.8334827 2.8504155 9.302376 0.19757603 4.422503 2.4766195 -0.36884388 -2.314151 0.6045804 -0.9901783 -12.612556 1.1633781 -1.1665407 11.17587 -4.8593855 2.2671711 10.748782 8.755176 1.6936553 3.8513153 8.680209 -2.7423937 3.4337635 -9.805724 -6.1235332 -2.6032684 -3.947342 -4.901239 -4.949716 -2.3605478 3.165722 -4.53864 0.17000504 3.4999795 6.524109 -4.618901 10.275221 8.103833 -2.6727731 -2.7951546 -1.6144065 -5.0485735 -8.798791 -10.99763 14.873192 14.587549 14.927958 -0.6327865 -8.851552 -1.0354186 1.7084863 1.2675896 -1.5109437 -2.4903033 -3.785178 13.089928 -4.7690353 -2.446186 -5.5542216 -1.9628426 1.5089176 2.2652977 4.2760286 3.697644 0.18323703 -8.796415 1.0168594 2.0125725 -11.900102 -14.594719 -3.8700895 7.401137 -0.3385867 -2.2718873 -2.2120874 0.9147511 -2.8040478 -6.0304966 -3.8807697 -4.378763 -1.8868322 9.461896 -5.641665 2.7219589 -1.7417934 3.6086352 13.113012 8.048075 0.31661355 -10.419265 -4.401038 11.275415 -6.834776 10.655707 7.4814105 -7.1506734 3.50334 6.6188307 2.7601948 -15.139151 0.8013862 16.977142 8.766386 -2.0361593 -4.7992587 12.098588 13.787566 -7.7074523 -3.5115845 -5.651205 6.6843343 13.847044 -11.506161 -6.842702 2.2348735 -11.525937 3.502554 13.554609 -5.289147 -23.644554 5.0814795 -3.7491596 3.2208333 13.434007 3.938482 -1.4417458 -9.881152 -6.198525 2.1441803 -3.22249 -4.0957613 11.17662 -8.969412 18.957943 6.745739 -4.622934 -7.3366466 -0.9092981 2.6097822 10.148105 -4.330534 -0.9421366 -0.7356123 9.125894 2.870229 -5.0602055 5.0351768 7.106548 -5.986592 -13.728503 -5.2931623 4.5553617 -4.4168305 -9.39571 7.3795156 0.15868337 1.9605355 6.672502 3.6557627 2.5858881 1.1156151 -11.990244 -1.4069154 6.7527328 -3.9704773 -0.5291387 -2.5831816 -0.6647676 -13.167746 3.254807 7.007683 -2.2049189 -0.13181238 1.1857338 -5.042677 8.456732 3.1744857 -0.57645863 12.843333 0.7499267 -0.78660333 6.783174 -0.85863185 -3.2361255 5.5109763 2.969906 -4.987186 1.321798 -7.6275797 -8.4015 2.9853508 -10.917191 -2.6886322 7.5779066 -3.1427126 3.1913648 -8.637994 7.789306 13.228537 1.9594916 -4.209577 -5.125178 -0.064976305 -1.7873791 -0.4595099 1.1028491 -5.1835613 -0.75082135 -10.104192 -9.50223 -0.08252178 4.6117225 -6.5759363 5.4683723 -0.019705804 -2.4768252 0.6648838 6.0682397 9.140287 3.963808 1.0082268 -3.9308767 -3.7297235 6.6968927 -10.136346 3.326379 -8.597374 0.5007053 -13.0959215 -8.358022 3.8357747 -7.7239327 1.9883301 6.2123775 2.5094042 2.914972 4.055234 4.9965825 -0.28844488 1.8774817 17.784632 13.902202 -0.8471352 5.5602927 5.2431645 2.336631 -3.1745784 -15.743492 -8.840837 -6.250469 7.9655414 11.693085 -10.568104 4.6309505 0.029780313 11.318384 1.9218082 1.9572649 -0.794824 10.765791 -2.61834 2.1872568 -10.323012 7.1973305 -2.7042382 6.6657805 9.658674	Laccaic acid B is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-hydroxyethyl)-2-hydroxyphenyl group at position 7. A minor component of LAC dye together with laccaic acids A, C and D It has a role as an animal metabolite and a dye. It is an oxo dicarboxylic acid, a polyphenol, a tetrahydroxyanthraquinone and a primary alcohol.
86289403	-1.3017921 4.537984 -2.4913802 -5.6145287 -1.0422597 -7.170758 -4.4715505 3.5928872 -1.5876263 0.75712496 8.987747 -11.277929 1.2281603 10.07261 5.2127657 -1.0116684 4.3173227 2.4584408 -13.10816 2.3616185 -4.22758 -9.205174 1.7957323 -7.77356 0.90095747 0.7374926 0.055072516 9.460352 -4.090748 -5.074209 -1.0716717 -1.9730059 2.4152114 5.4172893 2.4430149 6.8011603 -2.16863 4.0674796 -0.06264244 -0.31135857 -1.2471092 -3.614828 -1.2219827 -9.094571 0.40471804 -0.76040435 7.2565045 -2.839526 2.2679667 8.262649 7.145208 0.97586584 3.5007603 6.6740913 -1.2368844 1.5507919 -5.4861336 -4.4245853 -1.616939 -2.1556385 -4.63247 -4.51315 -1.63137 3.1709998 -0.37102976 -0.77569747 3.152777 3.3834357 -3.6135256 6.6900444 5.534074 -0.8083534 -1.7755804 0.24372865 -3.6802273 -5.2889895 -6.3430696 11.627601 10.890187 9.821044 -1.4144961 -4.7203803 0.12215103 2.222086 1.4167914 -1.6588615 0.8959141 -2.831663 12.44676 -4.471713 -0.63445926 -3.8086016 -0.888611 -1.2774141 1.2701178 4.2853575 2.499208 0.82570934 -3.7430744 3.0437224 1.7497984 -7.2818546 -10.30215 -3.3635314 4.651696 0.64548665 -1.4150062 -0.73026574 1.6883004 -0.29454142 -5.6283607 -3.1673167 -3.5998766 -0.69245327 7.396123 -3.1676474 -0.14790842 -1.985305 4.7774634 9.302473 8.093512 0.4162113 -7.9710746 -2.586931 8.244818 -7.837304 6.911749 7.324234 -3.791978 2.5587628 6.285107 -0.9670197 -10.205705 -0.99545074 12.896468 5.8115296 -0.32356617 -3.096949 8.1574745 8.30416 -6.6327615 -1.8897076 -5.192291 5.619714 10.273153 -9.579401 -4.5913115 1.6857672 -7.556772 1.6781564 8.837833 -2.9055667 -18.627098 4.526087 -2.87524 1.6455597 8.760344 3.5466948 -1.1086956 -6.9695 -3.1119869 2.255107 -3.018007 -4.429502 9.213823 -4.1121745 10.757469 5.1421733 -2.2485144 -3.9308774 -0.8214546 4.0551915 5.0094233 -3.7546997 -0.8985023 -1.6922807 7.4277782 2.3465686 -4.46074 1.044865 3.7512107 -2.657514 -10.058524 -3.906458 3.3510675 -1.9859219 -6.807422 6.446889 1.2048516 3.0337758 2.4651456 5.4509463 0.7523857 0.27274102 -8.319212 -1.5325218 5.039756 -2.459359 -0.77308136 -1.1097336 0.6817477 -9.092575 3.357341 3.7944286 -0.51182413 -0.78019553 -1.3218268 -4.220031 5.0892015 0.9945766 -0.7480298 8.935647 1.6433953 -0.954096 3.6814513 -0.84178674 -1.1195705 4.3193407 1.7333338 -3.3845527 0.7194697 -5.9991894 -4.3866477 0.94649965 -10.402235 -1.3511631 6.0124655 -4.521741 0.8104245 -5.4647326 4.828672 8.690751 3.3249495 -4.1339912 -1.8143764 -1.6605635 0.034481812 0.31682113 2.0296013 -3.5511806 -1.0153259 -7.6209364 -5.595155 -0.49551576 4.300606 -2.8946388 3.5061011 -0.7359016 -2.6520543 1.5986305 4.095405 6.0651426 3.1152337 1.7812017 -2.5556903 -3.2265399 4.686156 -6.0605083 0.77606994 -6.1710215 2.4879212 -8.664178 -5.7596264 2.7241924 -4.126215 2.4259229 3.463683 0.103821635 2.9524 3.0326734 3.1641333 -3.1966097 -0.06959635 12.211367 10.003547 1.5050372 4.527243 2.9552402 4.1661925 -3.2848704 -11.64453 -7.1100674 -5.7949934 6.243002 10.284021 -5.4374194 2.0013945 -0.35490793 9.603371 3.4162645 1.6148837 2.5292563 8.152667 -3.5773778 2.7161613 -8.400114 5.5068135 -1.0001109 3.4602594 6.6394935	(S)-averantin(1-) is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-averantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a fungal metabolite. It is a conjugate base of a (S)-averantin.
6234	-0.17483184 1.6301242 -2.634881 1.3310325 -0.5191744 -1.2438262 -1.5907037 -0.016863972 0.32082683 0.9928109 -0.28918248 -1.9098493 -0.9651844 1.2869533 -0.75485224 0.40176755 0.8985201 0.6347734 -3.3129206 1.1752392 -0.90536094 -1.7683582 -2.087844 -0.82173103 -1.505997 0.96867967 -1.3133149 1.262692 -0.23491356 -0.661751 0.9426786 -0.6196474 1.8886179 2.9045126 2.5515501 -0.18971476 -1.7779436 -0.052283555 -1.0778382 -0.60207444 -1.252939 1.0423732 0.393265 0.45306218 -1.3118494 -1.1566892 0.35114324 0.8375042 -0.9053283 1.5793946 0.4951234 -1.2414688 0.9907672 0.8693237 -0.0022624806 0.6226511 -0.5944092 0.40284187 -1.1216552 -0.68916774 0.01081389 -0.1293443 0.14550886 2.1874056 -1.1680657 -0.776588 1.5634186 2.595828 -0.2933751 -0.46291864 -0.113246635 1.8047566 -1.5709546 -1.448998 1.1967459 -1.6352705 -1.7215754 2.491307 1.9078593 1.7522211 -0.88738227 -1.6465774 0.42073393 2.1926572 0.05555546 -0.70727164 0.918044 -0.56544536 2.741047 -1.7894332 -0.27836007 -0.45759243 -0.90167314 0.49381647 -2.938983 0.904807 0.1413208 -0.6854891 -0.5216185 -0.5328946 0.9097099 -1.2128593 -2.575089 -0.20073766 4.073925 0.069868356 0.6233175 -0.75761694 -0.4879656 2.0682468 -1.0501008 -0.56608325 -0.77052784 -0.32415348 3.852643 -1.3154002 0.5868808 -0.13305059 1.9782894 1.9138365 0.46917439 -0.3351942 -3.468669 -0.81115353 2.0951154 -2.960288 3.8561232 1.145017 -0.9217274 1.8265612 1.4241029 -0.7584635 -1.8685079 1.7283458 4.111907 0.1356402 2.2725477 0.3551013 1.2474377 2.1522338 0.62732863 -1.0866555 0.39453152 2.0050511 1.7567276 0.76155776 -1.3194075 3.1796725 -2.1210651 -0.52050436 0.59745777 0.4444916 -2.2307742 -0.33418682 -0.27741486 -0.09335744 4.0140233 0.49739686 1.0218318 -1.9608142 -1.4455115 -0.4580537 -3.0561259 0.11895535 0.85026175 -1.4206226 3.8730042 1.7471924 -1.0065655 -2.1201305 -0.29815954 0.7361331 1.9097787 -1.7213063 -0.43120313 -0.6871075 0.36525756 1.3984138 -0.1266883 0.8124167 -1.7612071 -0.04063522 -1.6431682 -1.7819966 1.5938878 -0.71119153 1.3537476 -0.66084003 2.1120017 -1.019191 1.837806 0.9021587 0.5743477 0.3844568 -1.510884 1.608579 0.43676552 -0.017026678 0.16667132 -0.32512963 -0.69740015 -1.8405108 1.1890899 2.5145602 1.4005843 0.5546904 0.2276018 -1.0023913 -0.13311125 0.5107032 0.9362177 0.55219954 0.4939451 -0.48911685 1.3783967 1.5742977 1.3110962 -0.35120785 -1.2863973 -0.56334305 1.3281069 -3.2723765 -0.8114197 0.44355953 -2.0229983 -2.3016303 -1.0954677 -1.9669226 -0.6102005 -0.33471718 -0.81639296 0.6113608 0.9832344 1.0654728 -0.028316893 0.7375179 1.2548763 0.4604268 0.053570762 -0.6555413 -0.06651443 -2.5229802 -1.4206746 0.97760266 -0.2075331 -1.2384918 1.1010807 -0.057982743 -0.10112174 -0.41794086 2.4882572 0.58508193 -1.083231 2.1285515 -0.6014029 1.8578331 1.495521 -3.2624626 0.0069188327 -0.5154073 -1.538659 -1.179014 -1.9550663 0.0499904 -1.1623589 -1.4383582 0.7705524 1.1206623 1.8164604 1.3148457 0.133632 -0.5050431 -0.41919982 0.3496147 1.9236442 -0.4659929 1.1635082 -0.09826148 -0.7059536 -0.21731025 -1.566543 -2.161625 -0.036924146 1.2166148 1.263626 -2.7965665 -1.764676 0.47546703 1.9738629 0.077698976 0.25734216 -2.4394813 3.018037 -0.44256666 0.7015963 -2.4638329 1.0664446 -0.93642247 -0.6176239 0.937852	D-cycloserine is a 4-amino-1,2-oxazolidin-3-one that has R configuration. It is an antibiotic produced by Streptomyces garyphalus or S. orchidaceus and is used as part of a multi-drug regimen for the treatment of tuberculosis when resistance to, or toxicity from, primary drugs has developed. An analogue of D-alanine, it interferes with bacterial cell wall synthesis in the cytoplasm by competitive inhibition of L-alanine racemase (which forms D-alanine from L-alanine) and D-alanine--D-alanine ligase (which incorporates D-alanine into the pentapeptide required for peptidoglycan formation and bacterial cell wall synthesis). It has a role as an antitubercular agent, an antiinfective agent, an antimetabolite, a metabolite and a NMDA receptor agonist. It is an organooxygen heterocyclic antibiotic, an organonitrogen heterocyclic antibiotic and a 4-amino-1,2-oxazolidin-3-one. It is a conjugate base of a D-cycloserine(1+). It is an enantiomer of a L-cycloserine. It is a tautomer of a D-cycloserine zwitterion.
51351703	-2.511852 18.617735 5.014266 -10.594676 -1.3736823 -40.40028 3.0693393 7.2824044 18.340103 16.411304 7.510521 -16.098352 -10.627538 15.098897 12.37869 -12.87593 13.460788 -14.142156 -54.794025 17.329853 -13.363517 -32.878437 -27.121992 -19.574697 -22.394085 2.6810486 7.6931667 30.148531 -4.456958 -17.908783 2.352319 -3.2753205 6.758974 19.903214 41.93348 6.5611196 -8.1617565 25.013657 2.7996213 -0.9963338 -13.899093 5.082053 -5.5988765 -8.453382 -18.300434 3.6386976 -0.111887634 14.307867 -2.0968277 40.968697 23.82004 -10.349024 26.250162 13.376011 34.712936 -6.012397 -8.996505 13.331711 -10.372759 -14.269913 12.311014 -21.093695 7.3079605 24.927063 -15.188123 5.311941 11.781935 1.7182628 9.012915 -11.850464 6.7197585 13.994772 -34.780426 12.24717 -3.4997168 -8.786112 -39.693684 24.72736 3.3077812 1.0873506 -24.257486 -12.552177 -12.692227 9.591227 10.847131 -5.6189227 20.952183 3.6870933 25.496267 -9.521226 -4.487765 3.2242367 10.531518 7.1259246 -6.1619725 -7.6840906 23.63268 3.2744577 6.9254837 -6.2859044 23.755999 2.2578118 -32.606503 -6.4777675 7.4792094 10.680672 -3.738499 0.13831988 9.934865 19.244305 -20.862505 10.880493 -7.533492 -4.0252357 24.683783 -19.85725 -12.161727 12.734398 24.718369 27.293423 27.549265 9.417392 -18.034876 -0.20345569 14.24404 -51.571156 42.067978 27.03243 -23.587444 25.619165 10.119472 5.9267015 -34.927044 37.770336 48.483696 4.1350827 10.859203 -0.86524814 50.641266 33.292744 -21.650713 -0.89410585 3.2638893 17.472351 47.98648 -40.77665 -15.613145 37.575504 -39.136486 6.9705405 11.987774 7.0951314 -36.549072 14.297448 3.81247 9.248861 40.228157 34.399094 52.97694 -14.256894 -47.146797 5.4761744 -24.189907 -11.337962 14.215661 -7.7062964 53.58822 24.481747 -29.694208 2.5443053 20.435347 33.873203 14.794851 -1.0894139 -13.171455 -5.956929 41.396168 33.663227 -11.067937 -12.653113 -18.096592 4.694907 -24.62331 0.27744645 12.940533 -1.0891145 1.4642899 -13.103542 7.8724165 1.5288576 14.073409 26.146124 9.110583 5.363233 1.5043114 15.311076 11.391643 2.0081701 3.7801466 9.092958 -4.2174253 -3.4643574 17.326899 31.925854 10.103336 -3.5200694 -1.3285799 -2.5045643 4.369069 18.132391 -2.2776337 -2.345128 -13.840314 -15.810905 -6.408816 13.318391 -2.539324 1.5848904 20.864737 -11.131199 -7.21692 6.889643 -9.829096 22.072098 -22.461863 -12.197692 -22.573427 9.695848 5.9519353 13.381459 1.1175978 9.139952 -2.0956376 -4.818675 0.32833913 3.148855 25.696455 -8.668694 -30.315565 -19.389925 -5.374713 3.7952383 1.5054321 -10.954652 15.442986 7.009609 0.81843877 -13.945118 -8.375209 4.611932 10.687176 5.334993 -7.362479 11.419892 12.173041 12.100225 4.9324675 -33.86228 -14.303035 4.5216875 -13.337803 -21.84573 -0.7511383 -3.8869543 8.490996 -0.8693044 17.053925 13.271633 22.84978 -8.867827 -3.0774689 -1.1624905 8.598336 1.0311701 31.023281 32.81718 -5.087467 -14.755664 17.188564 11.640443 -8.448375 3.205595 -4.739564 -1.5054848 25.08157 -19.589472 -10.430452 -9.531852 31.488497 11.655392 19.2404 -8.6132765 35.879505 -3.9050236 7.388732 -34.955368 -5.150381 0.27483982 18.555315 11.375287	Alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man2GlcNAc2 linear tetrasaccharide alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a dolichyl diphosphooligosaccharide and a glucosamine oligosaccharide. It is a conjugate acid of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
440914	6.8165407 6.690382 -0.3488113 -2.0969408 -6.612541 -4.7776117 -3.3770423 -2.5676045 1.1297776 6.8751893 7.4177175 -5.428915 -1.3915241 7.5147123 0.30943376 0.6727299 14.659753 -0.6613263 -7.343042 4.9225373 -2.446787 -9.267762 -8.55183 0.1990397 -7.082247 0.8427334 -0.4605704 11.184557 -0.94403315 -3.757433 1.6830103 0.8160267 -0.82447696 6.673886 9.659283 -1.293066 -1.4001975 5.1869645 -1.9181628 1.4075139 -7.199566 3.6730344 13.193509 -3.546834 -2.129481 -1.5857091 -0.12507352 -1.1326238 -5.2505283 1.0750772 7.412803 -4.0799394 1.1913618 2.5705054 1.633899 12.046442 -1.8118432 9.147223 -0.52476585 -0.4242199 8.129041 -7.196693 -4.3019433 14.738544 -4.130858 -1.9161417 3.5250924 3.955236 3.3612964 -2.1529517 -3.3650057 1.6197243 -7.758334 -3.0023396 4.3816996 -3.8471208 -0.17149517 10.645218 3.9465902 6.3432803 -4.3403034 -3.5658808 -1.6188298 9.8986435 3.1519797 -6.9595966 1.1061128 -3.0122948 10.421557 -2.829158 4.43012 -0.67743796 -6.2933292 4.6120315 -4.5205154 4.9906516 0.014955949 1.4260553 -6.7182126 -1.6463614 4.895694 -9.537621 -7.707529 0.7640829 4.770639 5.3363633 -6.379284 -7.766487 -3.9730532 8.889126 -4.9486847 5.068541 3.8974497 -0.59319603 7.9820037 -5.5773387 -1.0198975 -2.893284 6.150307 6.8295126 0.042177647 3.6933475 -4.849981 -3.282436 8.195995 -8.368326 8.158153 2.426386 -1.8777683 6.7336106 -1.8867365 1.49568 -11.208371 2.1420293 11.299774 4.1036396 3.7396402 3.1702855 11.84291 5.686249 -3.46765 -1.1753991 2.516386 4.586751 1.6335111 -7.664069 -8.456079 6.0886765 -2.4510665 -0.60514665 -6.042663 0.1605218 -5.76055 3.190617 5.854164 0.6163883 5.3632274 4.848616 5.6802344 -3.50785 -5.3348904 1.6266894 -4.47195 -2.4376223 -10.946226 -0.9590099 13.13254 3.051191 -5.466125 -4.4207344 -0.73192537 5.159564 2.084472 -1.2621429 -2.8410761 -2.1423497 1.3646137 5.6973743 -2.6827343 3.3928092 -4.4095187 2.2435536 -8.851426 0.88011944 5.6541157 0.10737804 -6.6355667 1.4137986 3.017994 0.6119863 9.636311 5.1443787 5.1685176 -6.792941 1.6559025 1.5406264 10.101609 -1.3164924 3.2663808 2.9861913 0.84445256 2.9552243 4.6144867 9.493905 2.9570172 1.5170703 6.859763 -0.13401952 4.042108 6.3274846 1.727071 -1.2798673 -4.741683 -8.073105 6.2621484 0.7531669 -1.2726831 -6.0240397 4.010533 5.365984 4.954327 -2.8093317 -4.689662 0.16666305 -2.4640148 -8.125892 -3.5053842 2.1259167 0.06814107 7.096844 -0.7005499 0.7763021 2.4621098 -2.5944746 1.7033299 5.08408 2.0946982 -0.25418493 -4.4412403 -10.059142 -2.9268403 -1.2817429 -7.4603004 2.1192994 -6.583628 -5.430255 -1.4557884 4.966354 -4.4331985 -5.0465555 4.060539 1.9066186 -3.2745833 2.5045211 1.7272143 8.321315 5.6589994 -4.9972234 3.0731902 -1.0973175 -8.945941 -0.74108577 -4.3604937 -0.9707942 -5.286617 -5.747454 3.8896575 -1.4927101 5.43935 -4.131469 -0.6776407 0.9635576 -2.2103825 11.202704 4.610749 -0.35952324 -3.5558705 3.1439679 -4.972881 -4.954665 -11.972814 -3.6627471 -2.1655977 -0.114034 -1.2674785 -5.7234063 -10.056079 -0.49775797 8.317451 3.0146058 7.0188413 -4.506892 12.580539 5.1080217 -4.2996125 -11.869453 2.0128515 -5.262581 4.3949 7.44409	Gibberellin A53 is a C20-gibberellin, initially identified in Vicia faba, that is gibberellin A12 in which a hydroxy substituent is present at the 7alpha- position. It has a role as a plant metabolite. It is a C20-gibberellin and a dicarboxylic acid. It is a conjugate acid of a gibberellin A53(2-).
187353	0.69499224 6.2968125 -1.137048 -4.9368143 -0.23433794 -7.3078003 -4.035288 4.6720834 -2.562897 2.2238204 3.058756 -6.109268 0.57415074 0.57116395 0.607807 -2.787124 1.9802277 1.2401204 -8.283719 3.5910635 -4.4107127 -3.6345854 0.29880628 -8.288595 -0.57012266 -0.95082575 0.65783685 5.687829 -3.8119316 -6.636343 -1.1013154 -3.5557687 0.0021398254 5.2748437 2.4728596 5.79458 0.43033782 6.23448 -0.14870021 4.87718 -4.0756135 1.929554 1.1219975 -3.9773858 -6.0282097 -0.79638225 1.8036627 1.3845131 -2.0291724 4.978062 6.890936 1.9189876 2.2132432 4.882436 1.2604026 -3.0962043 -0.13784991 -3.1431327 -1.7837329 -1.2244763 -0.18351997 -4.8543897 1.6094358 6.0101995 -1.7862248 3.8558307 2.0006225 0.09458904 1.9818584 2.2728918 0.76999724 2.4401321 -4.7255125 1.6323557 -2.624278 -1.1311073 -5.1491275 4.8949847 3.6249018 6.012308 -2.6339061 -3.6248522 0.3648016 4.4511275 0.6350608 -3.2351198 -0.13549154 2.0101962 7.868273 -1.9341198 0.0009656027 -1.0608327 0.6642909 2.763231 0.38079572 1.118026 1.7620453 -2.031566 -2.6955369 0.369875 -0.2307229 -0.073078215 -4.6590066 -3.2783775 -1.2721535 0.713953 -1.6784508 -2.823099 -0.29436156 3.743022 -1.8623108 -2.2240164 -6.008798 -1.1688806 2.7589624 -1.2902539 1.8699628 4.4397926 2.557185 5.652529 3.5356317 -0.07909921 -5.0676165 -2.4504385 3.9156156 -6.1703005 6.5612087 7.4289684 0.252675 1.6536386 7.2772264 -0.07505351 -6.6492486 4.6624126 5.599372 1.4883548 -1.6718764 -1.2848316 8.321629 3.5169158 -2.757521 -0.9112507 -2.279054 3.2755067 9.696536 -10.255301 -2.4160612 4.5502434 -4.324884 2.6219327 4.458555 -2.6333787 -8.390881 2.245117 -0.40524894 0.9865482 6.319478 3.594786 6.5339084 -4.0569463 -7.0830927 -0.48457697 -3.4935348 -3.4101155 3.6753488 -4.2532043 10.410885 4.739957 -6.5523834 0.7013922 2.181177 3.5157425 4.3951006 1.1794122 0.53309613 -1.0082065 8.991059 4.936118 -6.623531 -5.8271165 5.524862 -1.6046529 -6.178806 1.1931351 4.620935 2.439343 -5.025947 2.174636 1.1754733 3.494205 5.429425 4.3297515 0.006249249 -1.7598064 -3.5927553 -1.5872984 4.059808 3.0137575 0.80758685 -0.88976926 -5.168514 -4.1250706 0.6134464 5.7860756 -0.46226016 -0.9300739 3.2241056 -0.589867 4.943229 4.5861897 -1.7798947 2.7458773 2.1112137 -2.1366806 4.673784 0.26475763 -5.328367 -1.5471408 5.3432593 -2.508846 -0.83390665 1.1487479 -7.1157904 2.5967348 -10.897369 1.1715487 -0.1572668 2.5974503 -2.0632782 0.61010003 2.6365552 6.201103 -2.782811 -3.3128743 0.20088348 1.4062552 3.7622228 -0.20237087 -2.573121 -0.80827004 -0.23746102 -1.4516621 -0.5551874 0.6915791 1.0464864 -3.737364 2.5200596 0.105353326 -4.844956 2.0689185 5.5980277 2.8165305 0.34124622 -1.2311498 -2.3949318 -1.2183682 4.989316 -4.7347918 0.35353726 -3.8174608 0.68543124 -4.114212 -2.9463415 -1.4497771 -1.2024413 -0.6365134 0.32470965 -1.0183684 3.2788208 -0.6041315 0.7549928 -1.3628598 3.243822 6.6949153 6.858547 0.57670563 -0.89078206 -0.4672966 0.31930667 -1.3689501 -5.4993114 -2.6172578 -0.85362613 2.5582952 4.8090315 -0.51652706 3.6065555 -2.1752334 3.643374 -0.079674564 6.941521 0.32587573 6.5373664 -3.6601577 1.5389566 -6.9760675 1.8635429 -0.88816106 2.9725304 6.214718	Mono[2-(carboxymethyl)hexyl] phthalate is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 3-(hydroxymethyl)heptanoic acid. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a phthalic acid monoester and a dicarboxylic acid.
5312814	-0.3169291 1.7085983 -0.5577359 -2.5613136 -1.045652 -2.5881147 -0.44401973 1.7585484 -1.428366 0.82665443 0.85488 -3.9669821 -0.20650193 -0.04176101 -0.68812484 -1.3902711 0.02721341 -0.13928577 -4.078256 1.0184091 -2.4291203 -2.6919467 -0.8299835 -4.082044 -1.235744 1.5398049 0.7649091 3.1224694 -1.9356207 -2.830337 -0.118201494 -1.7041175 -0.20498447 3.236493 2.3666313 2.8396442 -1.4705133 3.7960339 -1.0146341 3.033217 -1.425132 -1.2827426 -0.33320647 -1.1798021 -4.000385 0.14080985 -0.27893442 1.1979731 -0.2448422 3.0095751 2.2259705 1.048262 1.6594412 2.4276586 1.4043941 -0.7761507 1.321592 -0.014404878 0.40050116 -1.7309582 -0.36628675 -4.293797 1.8755312 4.3648586 -0.070642255 0.27686962 1.5559648 0.1464598 0.7152924 -0.25677475 0.8907138 1.8660183 -2.5432272 1.0239229 -1.3160131 -0.906431 -1.3196641 1.8489981 0.8382102 1.6606892 -2.324215 -1.2529864 -0.264577 2.3438718 1.2425747 -1.8375851 0.5927857 1.581175 4.087231 -1.408697 -0.56758434 0.95530725 1.1735122 0.47295654 0.24365081 1.0929294 0.057934105 -0.110067666 -0.06228572 1.276572 1.5992709 0.17057827 -2.4045203 -1.7255452 -1.7106638 0.94783854 -1.5747924 1.0906844 0.07811584 2.2314696 -1.6835853 -0.2729138 -3.0297291 -0.62504715 -0.17670316 -0.75626534 -0.11602771 2.0266306 0.9762014 3.1710863 2.1030056 1.527849 -2.3358061 -0.05201237 0.12919793 -3.21167 2.827538 3.7933486 -1.332774 0.82959914 3.8313603 -1.1423166 -2.361639 0.80879706 2.3706088 -0.9209876 0.10088523 1.1674402 6.230868 -0.10558138 -2.268847 0.15595439 -0.5445955 2.6234984 3.6879785 -5.728884 -1.854676 2.534509 -2.3597791 0.9633653 0.47335607 -1.0793548 -4.2820663 1.8613986 -0.40240735 0.5057442 2.862127 3.5083663 4.268527 -0.7738538 -4.031835 0.9110922 -1.0816433 -2.825325 1.2643458 -0.8426033 3.5293803 2.352763 -1.4943398 1.6120468 0.4677414 3.0953677 0.40139 0.35514417 -1.2448422 -0.6184295 4.815706 2.91963 -3.7088754 -4.3795795 1.1045762 -0.8023464 -2.8082175 1.2015555 2.9425812 1.8340318 -1.7328644 0.79260796 1.5914408 3.2666934 2.222765 4.228767 -0.28625995 -1.2010677 -0.2604873 0.41053608 1.7133952 2.3278916 1.4960303 -0.15551618 -2.3021655 0.4792517 1.19486 2.412505 -0.03165094 -2.0676813 0.8144987 0.048979364 1.1560704 0.8444208 0.35189217 0.23235624 0.31065 -2.3739204 1.1955304 -0.3092092 -2.7110407 -0.61883926 3.103965 -0.91081417 -1.1337554 1.8754864 -1.852859 2.550018 -5.6108317 0.41978556 -1.3974489 2.0582407 -2.43968 2.2157576 0.6739683 1.003784 -2.2044997 -1.8770893 1.2038805 -0.28761673 3.0762835 0.15279242 -1.7355438 -0.7066941 -0.8182975 0.25173673 0.53344226 -0.23565826 2.0523756 -0.5372506 -0.24614632 -0.70936626 -2.0602732 0.73959494 3.072734 0.12351085 -1.0701971 1.4812738 -0.08596669 -1.0735309 3.030023 -1.6112517 -1.407145 -0.608969 0.8254932 -2.4735425 -0.45577607 -0.55160517 0.90176976 1.2046062 1.7455555 -1.8712837 2.2814538 -1.8702357 -0.9974681 -0.8365354 0.7807531 1.3706744 2.184093 2.7847133 -0.9630984 -0.84460795 0.32358575 -1.5528052 -2.9372585 0.60725635 0.45825857 -0.1353497 3.0307357 0.088035636 -0.66956586 0.16805361 2.8257167 1.105625 3.6175823 0.081624106 3.0701895 -1.9119378 -0.504895 -4.13589 0.7208089 -0.04126451 2.2836504 2.1381307	(6R)-6-hydroxyheptanoic acid is a 6-hydroxyheptanoic acid that has R configuration at the chiral centre. It is an enantiomer of a (6S)-6-hydroxyheptanoic acid.
56160	-0.7210916 7.2127953 -3.1279259 -6.028447 1.6340343 -7.7927427 -9.37323 3.1855037 -2.3786595 2.592784 10.611114 -6.993848 1.6565187 6.0710034 3.827394 -4.454252 2.6609712 0.31402162 -13.196798 6.6215153 -6.0816755 -2.8760812 1.2228991 -6.851823 -2.6162772 -2.9420762 0.40954602 7.3415804 -4.39359 -5.4658413 -0.7327372 -1.7267987 1.9312657 9.1157 1.3042839 7.2540216 2.3140795 4.7745085 3.204449 -0.5483985 -2.4677932 3.2992496 -0.7863639 -4.573302 -3.9394116 -4.7736273 7.7565293 -5.6324234 -2.2587261 6.769334 7.961748 2.3275561 5.5587196 5.8435583 1.8709743 1.532424 -3.6351807 -2.040121 -6.717501 -1.7338645 1.9106625 -0.7345775 0.34879914 4.091738 -3.785201 1.8931156 2.2242727 2.532412 0.48521543 4.9935393 1.4807713 1.4630176 -6.267533 0.85328746 -4.542858 0.8556925 -8.146416 7.2778244 8.326141 11.091978 -0.6523111 -5.376557 -0.23856387 3.2699003 -1.3953937 -1.5832244 -4.161598 1.3840343 10.574543 -2.4370186 -3.6444044 -5.019211 -1.6715589 5.4201636 1.3746325 2.2588089 4.677485 -1.4455117 -4.3486633 2.7600355 -2.1560395 -3.0691853 -7.236632 -1.5309947 0.87176317 -0.44369987 -0.66293025 -7.065929 0.37452686 5.7926674 -7.6201353 -4.6019044 -6.156038 -3.4105394 5.298566 -1.7377341 4.0958705 5.561668 -0.39310274 7.8605227 5.559746 -5.319473 -5.8798213 -4.6574717 10.151673 -5.991947 12.404837 3.5135124 -0.30651757 4.998474 7.2790947 -1.0510905 -9.929665 8.365873 8.01587 2.8469636 -1.0033226 -4.4527884 5.734981 7.924893 -3.3669357 -3.353285 -3.715509 2.0358555 10.027154 -9.239956 -5.6725736 5.4866505 -8.226093 0.85951924 8.900141 -3.6544063 -8.198668 1.4882743 -0.9630821 -0.13194746 5.591078 -0.07271053 3.5344648 -7.757692 -4.234035 -2.4204173 -9.252514 -1.0655107 6.3081036 -6.5880423 12.610746 6.603254 -7.361592 -2.795828 2.4449847 -0.25035638 7.3708444 -0.42585245 3.412368 -3.412322 7.8282356 3.607649 -5.4268565 -2.4143112 6.539826 2.0541 -3.5275362 0.40684992 5.299419 2.229938 -6.775507 5.062636 -1.1104552 0.30790383 9.0704565 0.2405498 1.1078765 -2.0684383 -3.294712 -4.393141 3.4275796 -1.9847339 0.003656745 -2.565092 -0.49165326 -10.71498 3.6600542 6.358965 -1.1003114 3.555074 0.4322471 1.2688826 8.134499 6.083469 -5.032555 7.1237607 3.9073005 3.9739277 6.2705398 4.863037 -3.8559167 1.7841634 -1.4927979 0.29941124 2.4162114 -8.60303 -9.974912 -0.17809427 -7.802067 -0.14717472 6.709341 -4.005605 3.743709 -2.186949 1.2321811 11.243282 -0.37126932 -4.9284315 -1.2745935 4.8379755 2.1639044 -0.059561342 -0.02389888 1.1955818 2.1199088 -4.200977 -1.5004499 -0.14195237 -2.902776 -1.5418261 7.857321 -0.74463063 -4.040651 1.8706155 2.1184027 5.746833 7.4732356 -2.8235865 -7.988644 -0.61208105 3.9126446 -3.3354948 3.5781274 -5.933002 -0.14422141 -2.9919684 -5.2872396 4.1387863 -4.1894846 -1.8741732 -3.1565833 4.383407 2.3356662 4.1393795 2.8428984 -3.3140562 5.0511417 10.143165 12.259059 -7.5859127 3.0712867 3.0015068 2.516141 -0.31832558 -8.914401 -6.783217 -4.110716 8.460207 6.9388556 -1.678593 7.9848204 -3.3666792 3.9310591 -4.1962357 6.3097925 -0.6042453 6.747752 -4.9516287 2.279122 -4.965789 0.2317392 3.851926 0.85310304 4.656591	Chlorimuron-ethyl is an ethyl ester resulting from the formal condensation of the carboxy group of chlorimuron with ethanol. A proherbicide for chloimuron, it is used as herbicide for the control of broad-leaved weeds in peanuts, soya beans, and other crops. It has a role as a proherbicide, an EC 2.2.1.6 (acetolactate synthase) inhibitor and an agrochemical. It is a sulfamoylbenzoate, a N-sulfonylurea, an aromatic ether, an ethyl ester, an organochlorine pesticide and a member of pyrimidines. It derives from a chlorimuron.
43834223	5.5846605 9.340916 -0.69916826 -5.816762 2.8810043 -6.0741754 -13.835133 2.4677474 -8.056957 4.1315165 10.283561 -6.093608 0.9873686 6.4368615 2.2527106 -2.4054422 6.5938272 3.56134 -4.944373 6.495477 -5.215652 1.0724143 -4.707025 -8.940402 -0.69238037 -1.359071 -0.5374624 10.020393 -5.0063443 -7.622076 0.32189733 -2.8624246 0.8807204 5.743304 2.120538 1.3374512 3.2340212 8.314618 -1.6143967 -1.1758597 -5.8838267 0.045953035 7.267696 -2.1613343 -2.382966 -3.333522 8.091865 -6.160288 -0.94488263 0.06796393 8.213392 -0.9146756 5.5614276 1.307368 -3.0507126 -0.18330353 -1.5712394 -1.894801 -5.900273 -0.8015094 1.8881865 -1.8348546 -2.5018802 7.8406405 0.32545713 2.972785 -1.3102089 -2.2041304 0.66051275 2.4082763 -0.49645382 1.931706 -2.541673 0.33588693 -2.4035368 -2.4250407 -5.003407 10.173661 8.497634 8.014787 0.6887436 -4.422293 -0.98644525 6.427182 -0.7447789 -4.397843 0.9206737 -0.6235378 14.708902 -3.5288322 -1.5774679 -5.045513 -1.9956688 3.4839303 -2.062262 3.8689516 -1.6057241 -1.772129 -5.852516 3.1092796 -0.8870802 -6.01172 -6.583753 -2.6469824 -0.046813346 3.5324714 -0.24831875 -7.228387 0.19715187 8.701736 -4.7386403 -3.4908144 -6.0342793 -1.2576339 7.7644835 -4.4977026 -0.30577278 3.2285442 1.146058 8.492726 4.1118045 -3.2501411 -4.4066105 0.22430058 10.91367 -12.7434435 11.227802 7.2900996 3.9318843 5.7266717 5.327745 -2.2056177 -10.653206 6.6984596 7.469314 3.8529475 0.27696443 -2.7013087 3.0009675 4.8216767 -3.6256337 2.0556722 4.5414014 2.9201188 10.647414 -7.393712 -4.157433 7.663975 -7.704442 3.2501807 7.157686 -5.0764575 -7.01043 0.15838368 -3.2264063 -1.8897347 1.9352118 2.4460235 7.1515865 -6.4274464 -4.286056 -1.5171041 -10.760057 -4.970654 3.1921782 -4.830293 12.901091 7.2700853 -4.3823953 -1.0270772 -1.0345924 0.2237648 6.6325736 0.26759735 3.4069827 -4.164028 5.922332 4.0772824 -10.690927 -0.8364688 7.7835407 2.6017106 -5.6735463 -2.0900106 6.221603 1.5811565 -7.663197 5.3665433 -3.1833231 2.8103023 13.071629 0.17369862 0.795675 -2.128879 -5.4691634 -2.943898 4.6259294 0.66370785 1.0360912 1.6158272 2.665882 -9.093892 2.2548432 3.6230237 1.499294 2.249668 1.6081669 -0.86492497 3.0124605 6.802901 -2.3951733 5.2207522 3.4093933 0.93079424 7.3180685 1.9531643 -3.9455492 -2.6647243 -2.8883696 -1.0919142 8.08325 -7.60621 -9.155458 -6.7992263 -10.142389 -0.38219398 5.0841513 -4.308525 1.3125423 -1.3610426 3.1248536 7.8058496 2.8966749 -3.4916236 -0.010528803 4.194632 -0.9758205 3.5278125 -1.998205 -0.6165343 4.780073 -8.296138 -5.9375434 0.8719158 -5.016022 -3.4443226 6.7442865 2.0190008 -8.953391 3.6325898 6.641313 10.5182085 9.041994 -3.137942 -4.9253254 0.1991519 6.498793 -5.1324015 -0.60148567 -11.00731 -0.21862414 -3.1434634 -7.3680434 1.3994331 -6.337181 -2.7670846 -4.792384 0.5392811 5.06543 4.9547963 0.2434305 -4.1317625 3.499786 10.3945055 14.740563 -6.5833797 -0.62537146 3.7152984 -5.318275 -2.8992815 -12.108244 -6.637296 -7.8256693 7.0423837 5.9145274 -2.358786 5.2033687 -4.2596607 4.91671 -0.46298924 6.0951223 2.0956893 11.838817 -3.9221299 4.8705506 -8.726312 0.27076843 1.0459365 0.74413836 4.658711	Moricizine hydrochloride is a hydrochloride salt obtained from equimola amounts of moricizine and hydrogen chloride. It has a role as an anti-arrhythmia drug. It contains a moricizine.
90186325	5.960522 4.2306037 -1.7808669 -0.7802832 -1.9207087 -11.605012 -5.615913 -0.63412637 4.4259067 8.8797 9.738039 -6.2837605 -4.638187 11.1823435 5.5769763 -1.4314823 9.652605 -3.5239542 -12.880375 10.426065 -10.276921 -8.882974 -8.37677 -2.030569 -9.877109 -0.39004773 -0.028098773 16.283266 -4.3174844 -3.420259 -0.12993944 4.1504374 -2.4097936 8.958463 11.3109255 0.8648837 -3.169189 6.952256 -4.873801 -2.9166403 -6.8193307 3.847922 13.588923 3.6807964 -2.400073 -2.7911236 6.314445 -4.065074 -3.9196985 10.131729 5.2297535 -2.5332172 9.17638 -0.01868251 1.5400366 10.022642 -4.4373217 9.137257 -4.133751 -1.4484245 8.258932 -7.0330844 -3.2845736 10.919474 -8.33884 -1.4951187 2.0929964 3.4319544 5.4753547 -3.3036613 -4.6524463 0.5852869 -2.0622644 -0.313012 3.3038268 -8.207497 -6.698346 14.1910515 6.658867 8.223612 -1.7771624 -3.7194335 -0.97221375 8.711073 1.9440069 -8.515942 0.7617721 -2.579947 13.265212 -4.684171 5.6538944 -2.727812 -7.427243 4.4672747 -1.7411596 3.7486916 3.480443 -2.2709625 -3.907004 -0.08096405 -3.486746 -7.398625 -11.070066 3.0047212 7.665833 4.866882 -10.3413315 -11.341532 -4.9929676 8.23882 -15.383691 3.941504 9.3577385 -1.4497174 8.141535 -6.018564 0.24856678 1.9860246 4.1097083 11.868144 5.7249403 4.087488 -6.8973565 -8.217251 10.293089 -11.510988 13.186818 1.464915 -5.3166485 8.697267 3.3741739 0.032253567 -8.153786 6.6622386 7.040182 2.381732 11.208453 1.2269508 7.3801136 8.206795 -9.038885 0.6726189 1.2248868 2.2759218 6.167866 -2.5465152 -8.820033 9.390313 -4.389695 0.09238581 0.1239883 -3.4421444 0.8002818 -2.2080038 5.156659 0.95104426 6.7455893 3.2130094 8.475578 -2.4876387 -8.784255 1.2740172 -10.287216 0.6553413 -11.7152405 -3.1273887 12.845839 0.9782386 -7.625305 -3.6641893 4.340287 5.0204287 3.7070704 0.97366786 -3.680286 0.042782787 3.2505567 11.7544565 -1.9302152 2.410026 -4.46631 12.378053 -7.5319257 1.162149 6.125887 2.4133122 0.8675827 -2.3364322 4.183875 2.8877509 9.348317 8.936109 7.3136597 -2.9891658 3.0207846 -0.13045438 8.627465 0.7072219 1.0313226 3.2945802 1.9898682 -3.0734632 10.181654 9.398407 7.2893314 9.097054 1.7394208 2.5189974 1.8458561 10.8015585 -2.922829 -3.1513028 -8.4964285 -5.3732085 2.675632 4.162923 1.8971469 -7.860191 -4.1550126 -0.17934164 2.1158597 -5.9539876 -6.4643316 2.0210187 3.4329207 -10.528545 -4.535247 4.499104 2.6698453 8.708828 -1.2204025 2.433245 5.9282656 2.4836347 0.72083324 3.6379604 7.2635627 2.34329 -5.877315 -7.9700694 -5.6389666 -3.4846785 -3.2637925 3.2284927 -6.6187763 0.33715466 3.1760292 2.0856192 -4.415994 -6.3231235 0.68665576 2.8139043 -0.54066175 2.079092 -2.1266756 8.0724 5.1414886 -8.04043 1.2331921 2.0883965 -5.832508 1.8032076 -1.5244789 -0.01514107 -5.90508 -9.000809 0.2942651 -0.9906236 5.2656546 2.6411598 -2.3526654 -3.5046608 -4.8938127 9.357002 12.881376 -0.74224585 -1.8991448 -6.584809 1.3675913 -8.538215 -9.817202 -6.201222 0.29087028 4.50791 4.818758 -12.083277 -8.091558 -3.8472073 13.892406 4.9831853 6.07887 -6.3200965 16.125036 -1.3656317 -2.9601314 -11.467782 -0.5341128 -4.091915 5.461795 5.9169736	5alpha-androstane-3beta,17beta-diol disulfate is an androstane sulfate that is 5alpha-androstan-3beta,17beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3beta,17beta-diol disulfate anion and a 5alpha-androstane-3beta,17beta-diol disulfate(2-).
5280498	0.41165152 1.8961375 -0.39495656 -1.7131078 -1.7932811 -3.6585264 -0.8349077 0.9819601 -1.9645977 1.7100593 2.9069133 -2.4645302 1.609793 -0.276084 0.5499445 -1.0502812 2.0791485 0.29504007 -3.9300966 2.5015068 -0.7483991 -2.3862166 -0.2220259 -4.162111 -1.774364 0.87816596 1.6490341 4.0743 -1.9309123 -2.91802 -1.3930941 -1.1887809 0.4078816 2.8658056 2.9494212 3.1759357 0.20701179 2.8405495 0.87238145 3.081113 -1.1235758 0.33581018 -0.14910816 -0.4038787 -2.5969696 1.2226362 0.115167156 -0.117524594 -1.362463 1.02785 2.3616252 1.2983125 0.64846516 2.4859037 0.9100276 0.022058884 -0.69190574 1.1030728 0.5320261 -1.4362905 0.6766616 -2.0121415 0.4378767 3.025409 -1.8894036 0.92099535 1.3755249 1.1860573 1.7299976 -1.9086907 2.5537863 1.5605094 -2.3732648 -0.318072 -1.0654922 -1.0629274 -3.0618992 1.867496 1.4322525 2.0246472 -1.5560925 -2.0446758 -0.28159449 2.8312054 1.1698803 -1.6258692 -3.1331046 0.7096083 1.8255923 -1.1334032 -0.21253759 0.40308893 1.6084071 1.7401404 -0.7685708 -0.048797645 -0.055491716 -1.6551772 -1.7576389 -0.07781829 1.4187673 -0.94971156 -2.2877905 -1.7111014 -1.3193723 0.6039734 -1.5598197 -0.1782286 0.45788065 1.6348522 -0.55324024 -0.3525439 -3.3440423 -2.0866406 0.24961099 -0.61946774 -0.9166394 3.2514567 0.9712136 2.9584522 2.0452063 -0.30567724 0.43504378 -1.21036 1.6350675 -2.9889371 2.991733 3.4208736 -2.213113 1.208592 1.449935 -1.096826 -2.9312992 1.1932861 2.408853 0.051347498 0.53693205 -0.4579922 5.600178 1.5692903 0.0665779 0.296754 0.11973067 2.0438485 3.2805874 -5.451147 -2.4461157 2.6406522 -0.8880248 0.14172232 -0.26764503 -0.99393934 -2.8041143 0.43012357 0.8646462 0.6505904 1.7194191 2.1139538 3.9701378 -1.3994031 -4.4171834 1.3893719 0.33439875 -1.3688339 0.8888744 -1.5037702 3.6542523 3.1609724 -2.002002 0.47030473 -0.070840865 2.4850476 1.3009533 1.1289568 -0.46996912 0.5042711 4.2391615 1.9429927 -1.4876893 -1.2733574 1.5880921 -1.853258 -3.6116023 0.5941317 2.0568953 0.9585419 -2.8385305 -0.29523847 0.17373365 1.2318889 3.212334 2.5308077 1.7686899 -0.7689796 0.08985021 2.0781672 3.9700897 0.55498147 1.6086742 -0.30985117 -2.0103197 0.547915 0.68685603 1.7748255 -0.73472595 -1.436397 1.8714582 -1.1026149 1.7609274 0.03300327 0.13336532 1.3251587 1.732313 -2.1155808 3.6174803 -1.046244 -1.7095909 -2.7433066 2.424107 -0.33246285 -0.5959647 3.3566127 -3.2342997 2.5096278 -3.4363995 1.5832506 -1.7752529 2.201872 -1.3640019 1.3528101 1.2137914 1.2616851 -1.3891289 -1.1272055 -0.20824853 -0.60071075 1.8063694 -1.0127053 -3.3784251 -1.5129592 -0.5301016 -0.13358699 -0.9179882 0.080571875 0.41261783 -1.0427594 -0.6476921 0.109106004 -2.2466784 0.7695137 3.4294815 0.85448134 -1.5629247 0.7495781 -0.02756644 -1.2759991 3.588499 -1.1797324 -1.025304 -1.964316 0.61398494 -2.8062596 -1.081442 -1.2451928 -1.2142246 0.8931355 3.4294105 -0.8805397 1.4603692 -1.918046 -1.4218701 0.45509958 1.9087957 2.5661433 -0.018269595 2.3074005 -1.3076615 -0.21499509 -0.73471475 -1.167002 -3.2183814 2.4203422 0.8400631 -0.2115236 0.52605206 0.43594515 0.5454135 -0.34936056 1.7279296 1.1481497 2.9723938 -1.4761934 1.1328764 -1.0034109 -0.2866678 -1.5890063 0.3743644 -0.21873477 2.8441503 1.9311785	Glutaconic acid is a pentenedioic acid that is pent-2-ene substituted by carboxy groups at positions 1 and 5. It has a role as a human metabolite. It is a conjugate acid of a glutaconate(1-).
56683359	0.16499637 2.7530406 -3.2212543 -1.8821924 -1.618146 -2.4777448 -3.1108477 3.0247989 1.4575377 0.4310457 4.079511 -5.1607685 0.54877174 9.8226795 3.9248972 -1.4487112 6.717412 -0.8907326 -9.709963 2.3927193 -1.8945007 -4.9905143 0.37108034 -2.7891588 0.9091064 -1.1379764 -0.02655581 7.431994 -2.7059722 -2.6823626 -0.50341153 -0.6336694 3.598034 3.7939086 2.2140064 4.4015284 0.27569807 1.8357012 0.42633745 -0.90854996 0.8275192 0.46938002 -0.36403233 -6.825559 1.4330956 -1.3594276 5.8120675 -3.0547483 2.123334 4.994029 4.2983923 -0.6752351 3.01931 4.5133667 -0.47801173 1.4690156 -3.7732842 -4.6716943 -2.5831473 -0.8420655 -0.040938884 -2.7053185 -1.039317 1.3413455 -1.5337824 0.079288684 1.0581172 4.552393 -0.20820585 2.419256 1.883694 -1.9228415 -1.200206 -0.73667204 -2.1111462 -3.27339 -3.6947625 6.7617574 6.006315 5.5094132 -0.34957522 -3.8509028 1.2183027 0.8828332 -0.16733602 -0.7148397 -0.38256466 -1.7923576 5.3539395 -3.1667295 -2.5726404 -3.3429866 0.41869196 -0.21993738 0.584833 2.269548 1.5163872 2.1677492 -2.3817914 -0.09992831 -1.2625666 -7.1850743 -5.4613357 -1.8061227 3.681949 0.6904879 0.4308596 -2.6948228 2.188969 -3.6625865 -3.165137 0.36316457 -2.2801943 -1.2722343 4.1290565 -3.0881486 0.48693836 -1.859035 2.0943093 5.137701 2.8441014 0.47691613 -3.423252 -3.2166505 4.6375213 -4.7689652 4.269236 1.124518 -2.9229326 2.468423 2.5098996 1.4515424 -5.0178337 1.3987811 6.9366097 2.5826488 -1.2233791 -1.7971048 2.8447683 7.390285 -2.2227237 -3.1225674 -3.4802115 4.8112335 6.173607 -3.680959 -0.4813305 1.5725853 -4.6688757 -1.2655303 4.6396704 -1.624531 -11.371887 1.7996308 -1.964577 0.3873815 3.9692867 1.8330666 -0.39476085 -5.6612983 -2.685379 1.6262537 -1.2554214 -3.4626358 5.315154 -2.4796395 6.73045 4.9076247 -2.0098312 -3.5250087 -1.0775927 1.7064246 4.448225 -1.2710193 -0.5329668 -0.98310804 2.9369335 1.69924 -1.7832987 2.1161282 2.8868542 -1.5902641 -5.500882 -2.1267722 0.9838839 -2.0033123 -4.018634 3.0137446 1.134923 1.41096 3.7357652 0.03671539 0.110507295 0.44693297 -3.7402124 -1.2430673 1.2321689 -2.8621283 -1.1239222 -1.4651198 -0.76917523 -5.161744 1.1039706 3.360914 -1.7602421 0.15941185 0.08310969 -1.6583626 4.3203907 1.6815639 -1.5631368 4.5479994 0.35424802 -0.04006484 1.646948 -0.049755532 0.34000266 3.8435037 -0.59069926 -2.4754274 -0.26555672 -5.619191 -3.6873095 -0.5442558 -3.6221104 -1.6189938 6.4755282 -2.9389539 1.6816976 -4.3055987 3.4548178 5.6764283 1.8423426 -0.9546459 -2.1475017 -0.37285858 -1.7128195 0.26949164 1.0860898 -2.4159987 0.5749088 -4.10403 -3.8700273 -0.24906029 1.1267127 -0.6459201 2.849724 0.9982997 -1.7339864 0.9645002 0.70656794 2.8541665 2.3796937 -1.2144142 -2.8059108 -1.0103087 2.7123027 -4.045147 1.1680236 -4.21188 0.3050606 -3.31811 -2.3231227 3.8526657 -5.1059666 1.5090665 -1.0397811 0.27452967 -0.39171392 4.129206 3.366248 -1.4551339 1.0320336 5.928182 5.2018785 -2.4522233 3.6648512 4.1621304 1.5129586 -1.1295607 -7.465829 -3.6677551 -4.372199 4.423562 3.7532814 -4.35193 1.1285478 0.7522383 5.4066663 0.60580766 0.7184522 1.100644 5.801929 -1.9617981 0.51632595 -4.185483 1.8114587 -0.1684717 0.046884388 2.08592	Leptorumol is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of resorcinols and a member of chromones. It derives from a chromone.
5312773	1.4554551 3.6587439 1.6188605 -6.3854527 0.42491066 -3.9689324 -1.9536412 4.6704574 -4.694051 4.245631 4.168444 -6.7109823 1.1126856 -1.7331868 -0.78257996 -3.9733837 0.5809791 5.0178113 -8.043061 0.30850005 -3.3538916 -2.974553 -0.6400486 -11.488836 -2.460086 6.7650223 1.0652745 8.415045 -4.988016 -5.031456 0.22922635 -4.040807 -0.15513985 5.372281 7.281486 5.6533732 -4.0472913 12.056383 -1.9216676 6.213957 -1.6643752 -7.5346704 -0.3514592 -1.3361663 -8.899141 1.4526047 -1.8426442 3.1680188 -1.242498 5.60795 5.293042 3.4664233 5.617095 5.176178 3.0889325 -6.2406554 0.28490803 -0.47398055 1.3724833 -3.5772269 -1.0898619 -8.788096 0.5007135 10.43878 4.1098394 0.18870038 -0.18704593 -0.89194477 3.2026367 -3.6467812 1.3347561 -0.96836233 -3.526527 4.4415727 -1.8576205 -0.045232013 -1.1211593 6.023256 1.969689 0.85850334 -5.3808494 -1.9073815 0.56217647 6.101065 1.8202183 -0.15790303 1.3850029 2.540041 9.938769 -5.7169404 1.6101949 5.208131 6.344155 -1.2304559 0.19283463 -1.7904836 0.5019208 -0.17043419 3.3348572 5.780067 4.1062326 3.5004752 -5.3584414 -1.2188948 -7.191979 4.9477267 0.74069226 1.9370153 4.441914 6.972845 -4.1958036 4.888464 -7.6832085 -2.5651858 0.46294442 -1.1986952 -2.0255153 4.1003404 4.3078613 9.49049 10.118132 3.394335 -4.419516 -0.020502552 3.6379726 -13.057561 6.1232343 9.541275 -1.263731 5.7467747 9.435665 -6.643215 -3.3812313 2.6154804 6.4239035 -2.524122 3.856824 1.9686015 12.854813 0.6089617 -6.233761 1.6588862 1.4840242 4.8304048 9.333652 -13.75467 -5.5347004 9.537522 -8.110377 1.1975 2.506192 -1.34368 -6.9543047 2.6895518 -3.983566 3.6843052 5.1771975 8.919955 13.57409 -0.88405323 -10.098081 2.6509829 -4.298781 -6.0659914 6.5663004 0.7190734 5.2560625 8.592016 -3.8803883 6.400033 3.2650592 6.3673725 -0.15529197 0.9693448 -2.067493 -0.2754929 11.77211 4.2667356 -10.115046 -9.56545 0.96255815 0.35064745 -4.6662903 1.2431957 6.4352326 4.2034626 -2.090724 -0.08298818 4.2557373 7.2663403 2.9388683 10.989066 -2.038899 -0.5457463 -0.45522407 3.1502814 2.4401393 5.7827797 5.178446 1.455849 -5.8603215 -0.09395199 3.3992321 3.5567396 1.4889014 -7.16816 0.80789363 -0.6164975 1.0023834 0.13155618 -3.1388068 1.0919812 4.345154 -9.233936 2.1027598 -3.0545967 -5.797783 -2.3729453 8.209953 -3.798755 -3.2407346 6.4252076 -5.2662163 5.2177963 -15.4487295 2.0824056 -4.8128796 1.3184047 -5.0400014 5.9844007 0.66250783 1.2872659 -4.4047956 -3.3283992 0.094505005 0.2583261 9.668072 -0.040828705 -4.63196 -0.45607954 -1.5922891 -3.0960763 1.6003045 -1.9199885 2.5382113 3.0026333 1.4409752 -1.8996824 -4.1292543 7.491919 6.8167343 -1.115374 -1.4517918 2.3986533 1.964064 -3.5411456 6.8348823 -6.874154 -6.787373 -4.44515 1.1000168 -6.1852093 -1.2432646 -2.9393895 3.673953 0.28500465 2.921247 -5.5598526 6.649234 -3.2705965 -5.4636793 -2.2762907 1.643306 2.7235103 0.5938635 11.043289 -3.403026 -3.2639768 5.190429 -4.5271425 -5.8802094 0.7673187 -1.9748812 -3.0348775 7.414601 2.8744612 0.829731 -1.0656586 6.771372 6.1718445 6.6010413 1.1828958 4.8056026 -0.046206668 3.0854445 -5.2221217 5.1603074 -0.1164029 4.480708 4.5694757	18-hydroxyoleic acid is an omega-hydroxy fatty acid that is 18-hydroxyoctadecanoic acid which has been dehydrogenated to introduce a trans double bond at the 9-10 position. It has a role as a plant metabolite. It is an omega-hydroxy fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an oleic acid. It is a conjugate acid of a 18-hydroxyoleate.
5288333	-3.3306825 20.751608 9.791624 -0.55573547 0.56483364 -54.571575 4.628441 -1.9303144 35.271595 12.013064 -2.873785 -11.998983 -30.831026 28.274958 16.42988 -3.5973418 18.57205 -22.815336 -72.95246 33.121685 -18.554323 -43.782772 -30.47471 -11.387328 -28.781086 7.5699563 2.7723057 20.5201 6.100856 -14.434737 7.33539 -3.7098956 6.687686 24.246758 53.402153 -3.6518474 -14.938299 28.818916 0.9075569 -3.194626 -34.98825 10.554477 -4.8964224 2.5108008 -5.303285 -1.507271 -2.8211393 16.914576 -0.04185565 58.8471 18.334995 -11.969462 28.920847 -0.8513625 42.93253 3.663399 -12.954367 28.21682 -12.93844 -2.6552763 10.32033 -19.628422 -0.67409986 20.443127 -15.335919 -5.0805535 10.489002 15.142286 -1.1493976 -25.741173 -0.74960315 12.745357 -29.101044 15.805132 3.6271026 -20.086193 -48.84712 35.446503 -1.2400001 9.602912 -28.03619 -18.32953 -11.511877 8.69682 15.263034 -7.2151904 25.187336 3.839086 21.438944 -11.929175 -3.5531845 -1.8266174 -2.0478108 4.562299 -6.0192814 -14.215992 21.255621 7.743787 4.600612 -13.781303 27.13079 -5.4268665 -36.686085 -1.1036321 31.859224 16.305218 -3.7313976 0.8255313 1.5312867 13.337239 -21.644901 17.676863 15.797621 -5.492182 42.914192 -28.210737 -12.229067 13.291362 31.406395 19.66737 26.717607 10.086873 -32.561142 -11.195491 17.725447 -59.70667 45.52237 19.561428 -38.94853 20.600538 -2.1982522 8.087798 -36.528572 46.69026 61.340424 15.229918 17.07781 -8.748968 36.128654 41.65875 -25.131485 -0.7058057 8.689947 9.432858 58.55603 -14.305429 -23.80225 45.93555 -37.100414 7.3057976 25.71002 14.296759 -25.711561 8.266198 -3.0576646 16.987322 52.98028 27.524689 52.84423 -14.580002 -51.597393 4.1732965 -23.607498 1.5226085 12.551915 -5.675683 79.96596 23.005678 -31.33719 -3.5390978 23.848877 33.372272 19.081833 -5.8158503 -9.793046 2.7382126 31.413574 32.467655 -6.8153834 -1.951121 -31.64893 7.4799647 -28.965614 -0.12598713 2.3500032 -12.964521 8.566935 -24.58657 9.18453 -3.7073596 16.27411 16.969973 7.0205655 18.426682 5.0113254 20.527527 3.7877088 1.3792975 5.9617 8.673837 6.798567 -1.6075553 17.428703 39.355316 18.261316 -0.6394679 -9.943851 1.1788268 -2.6520076 23.684523 7.452238 -8.238789 -25.706852 -12.940526 -16.396898 24.150126 -0.4063933 0.35696757 8.467629 -19.07675 -7.7409873 -7.679177 2.3270757 25.740492 -11.123796 -29.629854 -29.16036 6.861915 16.678774 9.5092535 3.4486845 7.188956 12.365584 5.815221 -9.135879 3.2509882 33.780045 -2.4959838 -38.672 -20.07946 -12.716077 -5.0125966 -3.358517 -1.9593049 24.735647 8.3719425 5.4240503 -19.210648 -5.627615 -11.240083 10.430424 8.717535 -20.51784 17.432098 20.641672 25.341698 0.71334916 -42.33494 -18.639647 14.211379 -25.91276 -14.475528 5.235975 -2.7235987 5.301146 -12.028941 19.72713 11.831142 28.115711 -2.1652174 3.5954516 -0.17180228 1.7327912 -1.9472914 44.293285 36.92326 -3.2443771 -20.40649 17.731688 17.009386 2.7375646 -12.921133 6.1836724 3.119533 24.45401 -27.475536 -20.2688 -15.647984 35.877712 9.377599 6.5586376 -17.762861 50.56497 -4.643614 10.222997 -41.552475 -6.1682916 -12.875307 19.63918 10.261622	Alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap is a branched octasaccharide consisting of two repeating tetrasaccharide units; isolated from phage P22 endo-rhamnosidase cleaved S. typhimurium O-polysaccharide chains. It has a role as an epitope.
6918954	-0.92282885 5.8469377 -2.897144 -4.506563 1.2662084 -4.4035225 -6.0026755 3.938923 -1.6214955 0.46975514 4.8922496 -4.052169 0.19120716 4.827271 2.8972037 -2.0229547 1.9127387 -0.17860079 -7.7702894 4.032158 -5.6319966 -3.4726067 -0.70549965 -5.505513 -0.23868588 -0.7244927 0.13517028 5.3527384 -0.95394087 -4.9890304 -1.3404676 -2.3420968 3.9613886 4.257969 0.699885 6.2492905 3.0177479 2.766932 0.9122771 0.95996445 -3.11297 1.3419025 2.1313837 -3.9284368 -2.3170447 -2.0510178 6.3717537 -4.086832 -1.5592278 3.0881362 6.531469 0.24974772 4.9072504 4.4740973 0.37399474 -0.36385864 -1.2273136 -3.7104125 -4.97854 0.03473589 1.4837699 0.62571335 -0.07922399 1.12135 -2.778074 2.8395016 -0.087943025 2.5863962 -1.9696707 2.1318502 0.92506385 2.8095477 -3.2711835 -1.623271 -3.3319097 0.5336039 -3.3026593 3.4059222 5.9531593 6.465979 1.2585943 -3.5791714 1.7375724 0.64032364 -1.8822545 -1.4747916 -0.49197996 -1.2452092 4.7765923 -0.8907447 -2.9975283 -4.5579886 -0.12396899 2.381811 -0.23637438 2.1449027 0.2758674 0.74359715 -6.2909007 0.18709579 -1.0183027 -3.8668742 -5.001101 -2.826811 2.249562 -0.04996389 -0.08390272 -4.0594277 1.1650976 1.1603045 -2.9204965 -3.4602773 -3.955783 -2.8739188 4.4867883 -3.7696276 3.9122803 2.4315524 1.0579588 4.636869 3.2448335 -3.7175946 -5.0020275 -2.0609848 6.7362537 -4.3076005 6.723055 2.3317337 0.021894123 0.84372854 4.90718 0.4050805 -7.1481566 4.0779347 5.6470423 2.9702785 -1.920954 -5.2874265 3.12656 5.4180374 0.28399056 -1.7943692 -1.7129422 3.2192588 6.571632 -7.0308228 -1.7425765 2.8093014 -5.694949 0.37007248 6.45112 -3.48458 -9.333942 1.0370703 0.566369 -2.3492026 3.8847525 -1.1776168 -0.09329107 -6.3748145 -1.2906338 -0.8461527 -4.9527593 -1.9221858 3.8006523 -4.681813 8.56605 3.6725333 -3.6387384 -2.458593 -1.4997264 -2.7121043 6.9204717 -1.5811255 3.5606778 -3.9467564 2.0766382 -0.7550189 -2.571903 -0.47602043 6.6478863 0.33901203 -2.8143668 -1.064786 3.203619 0.26249677 -6.5751257 3.1653366 -1.6038102 0.04937233 8.468777 -0.99937606 -1.3163139 -2.148145 -5.2105837 -2.9973865 0.96735233 -2.301917 -0.62192583 -2.4533222 0.2632007 -7.6184425 1.9976622 3.941086 -1.1537482 2.1657352 0.6603901 -1.7647225 6.904087 2.966256 -3.0411196 7.0662346 3.1403358 3.3089857 4.748998 0.9533994 -2.9107442 1.1058443 -1.9101698 -1.6695195 2.9651725 -7.771532 -7.121968 -1.883121 -5.4706407 0.40702003 7.111087 -4.8042603 1.9246222 -3.7185004 0.3226406 8.3969345 1.4824826 -2.759377 -0.5924069 1.130179 -0.49176472 -0.55134845 1.3237298 1.5343649 1.060862 -4.8878627 -3.1100926 0.63099325 -0.6629987 -2.3200128 4.986301 1.4887128 -4.597564 0.7739711 2.1319466 4.1746974 4.6863823 -2.5075474 -5.1541815 -0.26802903 4.752626 -3.3633726 1.3936148 -5.7939634 -0.73649585 -1.6203691 -3.7715385 3.76649 -5.7889986 -0.20523933 -2.2640722 2.0250158 1.1079644 3.652525 2.7864916 -0.65928006 4.52315 7.5870667 8.825425 -6.5031714 4.0857177 4.441231 -0.7979659 0.052391887 -6.5174637 -5.4628363 -3.4713216 5.1532273 3.024147 -1.5426276 3.7383652 -1.3950163 2.2218482 -3.5656269 4.07369 2.379849 3.68726 -3.9390173 2.3219266 -3.4657323 1.4470768 3.2337458 -0.62745714 2.50779	Clonixin(1-) is a monocarboxylic acid anion that is the conjugate base of clonixin, obtained by deprotonation of the carboxy group. It is a conjugate base of a clonixin.
6865700	-2.8156283 5.740689 -5.110632 0.3006997 -1.7313322 -3.5487947 -3.6669726 0.5136035 -3.057557 0.7692837 1.4400358 -6.3407936 2.0674796 6.192407 0.24211544 -1.6326897 0.8523532 1.8699901 -7.1197515 1.7406543 -4.0321856 -0.89891285 0.029026411 -4.6781144 -1.9977473 -0.95254064 -0.37880224 5.1618214 -2.8993287 -4.204326 -1.5854229 -2.6330478 1.0157573 3.0916922 3.3475358 3.5543585 -0.010464355 -0.4114112 -2.722558 0.8813293 1.3741899 0.36415216 -0.61454725 -3.8108468 -5.075643 -3.3625362 3.2197676 1.3050591 1.3145539 0.8442397 5.1154666 -0.015865184 1.9507962 3.8883858 -2.9704347 -2.4191802 -0.6149913 -3.958237 -2.367109 -0.91760325 -1.8934542 0.9264291 0.23831451 3.5347018 -2.064203 1.728348 2.3148625 4.07683 -0.77164006 -1.7205074 0.6206552 4.827431 -4.780761 -3.0736544 0.116838574 -3.0363643 -5.2240405 6.645494 6.1147027 7.725671 2.9337022 -2.552053 1.8586588 5.0816474 -1.3269353 -0.9689543 1.9992652 -2.5266914 6.9211874 -4.210265 -1.997992 -3.6596022 1.2443511 0.637136 -2.7024097 3.9894018 -0.34747893 0.8623343 -4.8849783 0.082525894 -2.120551 -3.50603 -5.154153 -1.2412854 4.8162794 0.3470778 1.725862 -3.304631 0.28532356 3.8110433 -2.024534 -5.638448 -6.893295 -2.7516694 3.6331863 -1.0089077 3.1233819 0.56851256 1.8544285 5.6613755 2.1138659 -1.248226 -6.02343 -1.2443349 7.1065516 -8.107849 7.369152 3.580689 2.1184478 3.4802716 7.3638835 -4.935904 -6.2785883 0.9494788 6.9680057 1.2102882 0.47311142 -2.4614706 2.5832183 5.904324 -1.7124285 -1.5895743 -1.3397124 5.1026607 8.171809 -3.1098568 -1.8543633 2.789034 -4.1248074 -1.167997 3.8435357 -3.410593 -14.754082 2.8412547 0.28220028 -3.609355 3.4974093 0.6658955 2.156618 -7.099965 -0.4740046 2.1041257 -6.608835 -1.8969085 4.2304373 -1.7682726 6.8529596 4.590459 -2.2369711 -4.785203 -3.223457 2.9082873 4.4808006 -1.8964825 1.2020121 -4.627123 2.881315 3.0655499 -3.5493526 0.5480422 3.39313 -0.7948985 -3.3726125 -3.7190955 4.017951 -3.228447 -5.7891893 4.6888504 1.9080858 0.14986539 6.5177016 2.979522 1.0177987 -3.21946 -3.0922148 0.3972572 4.424597 0.27941903 0.23159629 0.4884817 0.6137692 -6.8050966 2.35178 4.305685 0.7180669 1.360889 1.9059608 -6.1591196 4.148695 0.38066113 2.7059298 4.7203174 3.1961758 -0.0546403 5.1122885 0.63115317 0.40213284 1.142531 -1.4300618 -1.9289298 2.4995077 -7.9302044 -4.2559094 -2.3796647 -8.929052 -1.2118795 3.2163517 -3.4575095 -1.2879243 -2.0902689 1.4108096 6.4848022 2.958602 -1.9980521 -0.13876027 -2.831329 0.36190653 -0.3600358 1.606269 -2.1306767 -0.20529616 -4.4600024 -1.7066429 -0.4909555 -0.24967887 -2.0186033 1.4649459 -0.13716722 -2.4802942 2.0154915 5.661616 4.4096713 -0.4160459 0.90283823 -3.1755056 1.1331856 4.657098 -3.5608568 -1.2275504 -3.5549743 -0.8745112 -3.937838 -8.216073 1.0891526 -5.821497 0.82014245 0.4598515 1.300838 1.9930308 3.1547875 1.4984894 -4.0763583 -0.84199595 6.164741 3.7345135 -3.0463085 4.590882 5.800416 0.20834935 -4.821115 -9.672428 -3.8187127 -5.1497636 5.627089 5.2551966 -2.4504519 -0.28741547 0.97906923 5.8546324 0.58836454 0.29752126 0.27409482 6.289512 -2.8869202 1.3970048 -3.0201316 2.6887035 -0.7498379 -1.3833433 2.7311654	Cyclo(dehydrophenylalanyl-L-leucyl) is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which two hydrogen at position 3 and one hydrogen at position 6 are replaced by benzylidene and isobutyl groups respectively.
160478	-2.187031 2.8448107 -2.9705684 -1.8718529 -1.1673065 -5.3401375 -2.7668514 1.6884713 0.53500366 1.0766863 4.4331007 -5.8821335 1.3204774 8.6112385 4.7689962 -0.39439476 3.8513122 1.4869661 -8.529279 2.6001194 -1.8377116 -5.993117 0.09511708 -2.9210584 1.3066503 -0.80219144 -0.65919226 5.585594 -1.9169604 -2.476274 -1.6055076 -1.146983 2.285314 3.4403431 0.5228455 3.7570257 -0.405504 0.71987206 0.71691334 -1.0038668 -0.2588447 -0.12782419 0.7230212 -5.3201914 0.7945299 -1.3346341 4.549668 -2.3468692 0.90388143 4.5706224 4.509809 -0.034567557 1.7022529 3.438177 -1.8594503 2.215055 -4.308652 -3.256419 -1.200963 -1.2222369 -2.2944984 -1.1670339 -2.1852014 -0.2847239 -1.2872778 -0.89488995 1.7770324 3.7822373 -2.7376518 4.300318 3.662694 0.10627136 -0.57289857 0.18341732 -1.3965671 -4.45527 -4.182742 7.2011375 6.198777 6.224194 0.41740817 -3.1515324 0.21383357 0.93073773 0.34292218 -0.82475966 0.4594611 -2.5563772 7.0725517 -3.2163162 -0.87163126 -3.2471292 -0.6790795 -0.052673213 -0.19328323 2.2844927 1.6640582 0.7209736 -4.0476713 -0.057342406 -0.7861355 -5.3827505 -6.8865805 -1.7764854 5.183826 -0.17717215 -0.63120604 -2.2419662 0.37179208 -1.23956 -3.970213 -2.6063447 -1.2185146 -0.62384063 4.6254554 -1.4854034 0.15413448 -2.9632676 2.169316 4.5311933 3.1702607 -0.62066436 -4.833617 -2.2211225 5.2404675 -3.641832 3.8575096 3.4432225 -2.3301954 1.6276821 2.3836594 0.9057805 -4.8618393 -2.7305331 8.045057 4.371821 0.0031404197 -1.2024463 3.1417756 6.4181213 -2.845714 -1.0870485 -2.7945185 3.2148767 5.6289387 -3.530331 -2.5484838 -0.73344755 -3.8464966 0.20851909 5.974491 -2.5966504 -11.281375 2.061805 -1.8996239 1.2989641 5.383501 0.72810584 -2.4211776 -4.6870413 -0.19636825 2.0726259 -1.6941396 -1.6840061 4.631611 -3.1521575 7.0908194 1.7200806 -1.8363289 -4.6349535 -1.1233083 0.7759101 4.0994143 -2.3090727 0.879881 -1.6827396 2.4199612 0.34719703 -1.5569084 4.09304 2.3430479 -1.4355143 -7.1774993 -3.3646383 1.6244714 -2.278635 -5.1980166 4.4278593 -0.4376193 1.0628741 2.7946956 1.2271454 1.743559 0.11142124 -5.553484 -0.65949404 4.0104036 -2.4236119 -1.3903519 -1.5014981 0.4610683 -6.983133 1.4935161 2.1155248 -1.0057964 1.0529132 -0.23228642 -3.2481194 3.7743187 0.88040245 0.3587827 6.683271 0.86305916 0.3131455 2.6673007 -0.90599287 -1.2698896 2.4684923 -0.56055266 -2.0799847 1.1950858 -5.3149753 -1.8029625 -0.15493725 -4.057557 -2.2554145 4.782064 -2.2651525 0.8689121 -5.550847 2.7854116 5.701713 3.2243817 -2.8279886 -1.6267569 0.17832446 -1.3180337 -0.29945704 1.5469967 -3.594605 -1.5657353 -4.200491 -4.760761 0.48152256 0.8666648 -3.0946956 2.5246437 -0.6362218 -1.2430552 -0.2997498 2.7709608 4.097279 0.46724427 0.85798407 -1.6721032 -1.4427141 2.2402577 -2.907528 1.5244863 -3.226138 0.08650653 -5.042419 -4.547836 3.2312374 -4.409288 -0.11758861 2.3944967 1.0738991 0.17819662 2.6730723 2.40331 -0.61876994 -0.8227347 8.287312 5.372836 -0.578478 3.2557628 3.3244095 2.0593889 -2.1653697 -6.728248 -4.558972 -2.828784 4.0005364 5.299341 -4.069486 0.6684835 0.89580846 4.9558206 1.5556351 -0.63857216 1.2547297 4.6222863 -0.4005634 0.9825988 -3.49173 4.332949 -2.279804 1.298463 3.499087	Flaviolin is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone having three hydroxy substituents placed at the 2-, 5- and 7-positions. It has a role as an Aspergillus metabolite. It is a conjugate acid of a flaviolin-2-olate.
7091266	1.2146261 5.852227 3.1826265 -0.5259986 0.071889706 -11.227777 0.563401 1.7014183 5.9632053 2.8648434 1.513492 -3.5013535 -5.491408 4.5960298 1.9352317 -2.3073456 2.0658822 -3.1482687 -11.870134 5.897625 -4.913992 -7.978992 -6.81525 -2.4407568 -6.1249914 1.3762957 0.5186049 2.7213142 -0.09275228 -3.0373921 -0.19497819 -0.9058319 1.5776241 4.465218 9.481715 0.78274536 -1.0631514 4.8838634 0.31110042 -0.12882745 -7.1289287 1.3429153 -1.3580247 -0.6158737 -2.5478475 2.0799983 1.3205131 2.08461 -1.4351732 7.6187525 6.096118 -2.2047093 5.404125 0.6334298 7.853748 -0.6096371 -1.3756589 2.7173607 -3.5812995 -1.8371712 2.7507865 -4.119048 0.8388981 2.9838088 -1.2322359 0.50829256 1.8454555 1.775404 0.109908134 -4.5509167 0.64938796 3.3119485 -5.370527 1.9055194 0.23700355 -2.368555 -8.585235 5.1580224 -0.6828244 0.6632645 -2.9427948 -5.124454 -2.8084319 -0.30340827 1.2230158 -0.52012265 6.6890264 2.2927148 3.8591695 -1.3255564 -0.58208257 -0.42363197 0.18964498 -0.21285637 -1.902787 -1.1416898 6.5831294 1.490581 1.2478659 -1.3989772 5.383509 1.0632794 -6.7208695 -0.95598924 2.262651 0.8110302 -0.022755206 0.5618329 2.8621283 2.5561297 -5.2933664 1.2656746 2.3175986 -0.77777195 8.569142 -3.1191413 -2.0717926 0.14763212 5.6621046 3.2781699 6.745038 0.5905517 -9.444324 -0.91396284 2.3559341 -9.154576 7.7385573 5.0904264 -4.977065 4.77617 0.58296967 2.111974 -5.8278155 6.8375635 10.876691 2.4473138 5.8869576 -1.8676684 7.916316 6.3256173 -2.9288075 0.21281882 1.3118696 2.5722091 11.307839 -4.1321073 -3.1038563 9.187941 -6.262075 1.7255256 5.9301972 2.2247849 -6.623135 -0.49252832 0.19818261 3.7457206 8.956155 5.747981 8.926388 -2.2055674 -7.423466 2.2335937 -5.1199613 -1.2571683 2.924521 -2.8824692 13.355288 2.8357253 -6.274598 0.1134917 4.9111233 6.7417607 4.291304 -2.3366551 -1.4962347 -0.0478739 7.045467 5.4513383 2.136831 -0.45119774 -5.158757 1.5391853 -5.0750775 -0.99190456 0.29419822 -2.5152974 2.7097125 -3.898242 1.5762054 -0.55781484 3.2440708 4.7313404 1.4120244 2.8338752 -2.1023824 3.347351 1.7487241 0.22933206 -1.5322547 0.3064172 -1.7959812 -1.3670229 4.2074757 7.2979016 3.3526828 0.9129898 -1.2077323 1.2892195 2.3138282 6.0312023 0.9309813 -0.9646126 -4.374239 -1.2234639 -3.1988928 2.3816998 -0.5676987 1.5789093 4.458028 -2.3223119 -2.4462657 -2.5108552 -0.5697171 4.809129 -1.684331 -6.3515406 -3.5216756 0.18874332 1.6152067 0.49347126 -0.34509784 2.5291884 1.2503902 1.6447858 -1.0187098 -0.5742658 6.8378153 -1.7068342 -5.0931773 -2.759023 -0.9039528 -1.2328321 -1.1207441 -1.6669371 6.1392794 1.3566701 -0.17729707 -1.7815181 0.28483596 -1.1570928 2.0893195 1.1302817 -2.35466 2.0515645 3.6341496 4.600486 -0.34480911 -7.5571504 -2.9334273 1.3553317 -2.9972363 -1.9499911 2.2706795 -0.29685706 1.9379922 -2.3824055 2.9643679 1.0203799 4.030758 -1.0044239 0.37671822 2.1086736 2.1260655 -1.5890212 8.275598 7.44676 0.4957074 -5.656004 2.5024254 3.4975126 2.6603293 -3.2370443 -1.4413621 -0.93065023 4.7890344 -5.097111 -1.8576288 -3.3743665 4.646172 1.4282475 2.854506 -1.7319791 7.5474834 -1.489289 2.217852 -5.948146 -2.1707835 -0.028775781 4.440758 3.0325093	Alpha-D-glucose 1-phosphate(2-) is an organophosphate oxoanion that is the dianion of alpha-D-glucose 1-phosphate, obtained by deprotonation of the phosphate OH groups. It has a role as a human metabolite and a fundamental metabolite. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of an alpha-D-glucose 1-phosphate.
99748	-1.232197 1.8835343 -1.4941554 -1.0954968 0.5795792 -2.589085 -3.6704955 0.83995986 -4.5942197 3.1632073 2.6231837 -2.7214384 1.5607687 2.5658314 2.6068764 -1.2254132 1.4863805 -0.048603565 -4.5810595 1.5314215 -1.9696523 0.55072504 -0.007998597 -3.543484 -0.05633173 -0.6884418 -0.5753218 2.9496253 -1.9860524 -2.2095368 -2.2378507 -0.20253032 0.9636707 0.12180014 0.024448246 2.1336157 0.64655423 0.8770769 0.6125784 0.65707254 -1.1083103 0.12876302 0.28552768 0.101139426 -2.3690126 -1.5422571 3.5637162 -2.2130036 -1.5037637 1.0878773 2.9108298 0.57061267 1.9446788 1.5182741 -0.20226951 -0.8694654 -2.9718478 -1.9474473 -2.1495235 0.16466796 0.33348897 -1.0299053 -0.16226155 1.452535 -0.24015091 1.7741847 -1.2467613 -0.7084144 -0.7018546 1.1217247 0.5547453 1.7979103 -2.0131555 0.9280203 -0.8127428 -0.7137328 -2.1331153 1.6599114 1.7341958 2.5568626 0.8091098 -1.2926197 0.42892104 1.1987313 -1.7596928 -0.61541975 1.2340693 -1.5938616 3.2068021 -0.4253551 0.07335576 -2.1997461 0.3686724 0.28536427 0.48996463 -0.15371901 -0.79085803 -0.98045015 -2.7769058 0.30365503 -0.90754426 -0.27696347 -2.4561577 -1.9138358 2.331016 0.95423293 0.9472635 -1.2425625 1.4100171 0.60901916 -1.5384519 -1.4092754 -3.7102451 -1.6077842 1.4449967 -2.1052535 1.3996649 0.5614603 0.43294516 2.5476203 0.9335647 -0.710102 -1.3131435 -0.64788973 4.2939906 -3.5263996 1.3306617 3.3949711 0.64499074 0.6209582 2.8580682 -0.7814048 -2.484942 1.0847777 1.2486002 -0.06834762 -1.4755322 -3.7200594 0.4979004 1.1966939 -2.0579007 0.3317757 1.120185 2.6686544 5.9491744 -3.1528094 -0.4376768 0.4981978 -4.2189784 1.2096281 4.2473593 -3.6163585 -5.053626 0.93792546 -0.71531904 -0.07984554 0.5104871 0.43791705 1.8958431 -3.4127 -1.5990926 0.4028618 -1.4576025 -0.8898543 3.7749732 -0.46114913 4.3686295 1.8164265 -0.07128639 -1.9469469 -0.62904024 -0.12005131 2.6421883 -0.035441212 1.8385906 -1.4891292 3.5807037 -0.27059367 -4.0654244 -1.5930829 4.277874 0.0681576 -2.289547 -1.5363644 2.9057808 0.9529565 -3.6319861 0.083912626 -0.8359833 0.3951045 3.9823923 -0.39254013 0.25999108 -1.6146258 -3.1493888 0.5705118 1.8310982 0.42319694 0.567219 -0.6669072 -0.0019943267 -5.2545605 1.3419023 0.9204405 0.49023327 -0.5817231 0.22574788 -1.9090723 3.15084 0.6188317 -1.5625539 4.2241526 1.8814242 -0.12227297 2.940436 0.8708332 -1.4011844 1.0914541 0.2981402 -2.3776205 0.6348378 -3.2968838 -1.9232237 -1.0989852 -5.1479254 1.4911147 2.8989894 -1.7886791 -0.31311858 -1.1058806 0.66514814 3.035982 1.299678 -0.5394321 -1.2964922 -0.20622963 -1.6980852 -0.91385764 0.23801036 -1.0584561 0.16044338 -3.4149847 -0.49048322 -0.6265371 -0.7608512 -0.81625956 1.7324424 -1.0836712 -1.9653491 3.2394505 0.59675133 3.5793061 1.595966 -0.20748532 -1.517843 0.07127012 2.9716785 -3.4858544 -0.66188246 -2.9559815 -0.22034904 -1.9668748 -4.0064197 -0.17165619 -3.3234005 -0.7005996 -0.42773908 1.4903389 1.180058 2.5948374 -0.6002974 -1.25111 1.3861506 4.7059855 3.9314167 -1.5522223 1.6575257 3.2996676 0.63772744 -0.9423953 -4.033243 -3.370359 -3.6094644 2.6870527 2.9070094 -0.89555794 3.1598928 -0.2785986 2.8070617 0.94616777 1.45521 0.70698595 2.3608253 -0.49334005 1.9267851 -0.60173047 1.128571 1.6240604 1.0053272 1.3314769	Phenylacetaldehyde oxime is an aldoxime resulting from the formal condensation of the aldehyde moiety of phenylacetaldehyde with hydroxylamine. It derives from a phenylacetaldehyde.
44123501	-1.2733216 4.090377 -1.0935632 -2.7871876 -3.0715032 -3.7809122 -2.344347 1.4643116 1.2431992 0.35267183 3.3836603 -4.2233267 -1.0641161 4.3174653 0.20408168 -0.81687343 1.500706 0.61338365 -7.011345 1.0441513 -1.3544819 -4.723801 -2.3494298 -1.1733063 -1.6150424 -0.35309803 0.29094 3.7805738 -0.6952052 -3.074165 0.5802126 -2.8157716 0.6576754 2.2443829 2.9350362 3.7471893 -1.0246445 1.4714223 -0.6319716 0.21309194 -0.8729838 -1.2932067 -0.11332971 -3.158591 -0.23677963 -0.7035942 1.5879568 0.07240653 -0.57811517 2.7686749 3.188836 0.5089921 1.7350754 2.353141 0.57351017 0.44770983 -0.9642194 -0.87377155 -0.05601856 -0.93219596 -0.75721097 -1.3863555 -0.9598265 0.7354858 -0.7516645 0.8337474 3.6620533 2.3786051 -1.4957734 2.2609107 1.4945102 0.29894572 -0.19367218 -0.35804838 -1.2652215 -1.8553479 -2.6530924 4.325776 3.7546144 4.383143 -1.8599153 -2.4821773 1.1880698 1.1112262 0.8603266 -1.0278431 1.5550532 0.049036212 5.4101768 -1.9005982 -1.2107956 -1.5333041 -0.35009724 -0.7281133 -1.0645912 2.7680423 1.7782242 1.1708106 -1.5444266 0.5280223 1.2740996 -2.994707 -5.083088 -2.5340126 2.0071132 -0.81927025 -0.5779505 1.4316905 0.78208184 -0.5522108 -1.8024385 -2.1371646 -1.0726467 -1.19826 4.0591106 -0.21150658 -1.6643977 -0.9009525 2.4158726 3.5007954 2.1109636 -0.0852638 -4.3240976 -0.67178434 1.971387 -3.3010392 3.7805164 2.7844062 -1.3271332 1.3815609 2.250217 0.3607012 -3.8932781 0.73762864 6.3962426 1.871255 1.0969514 -0.5641547 4.208882 3.482422 -1.7627589 -0.9758814 -2.0986335 2.714587 4.3204412 -3.3085866 -2.034042 2.9822316 -2.658225 -0.86343074 2.7905807 -0.27526915 -8.348898 1.1128336 0.119903 -0.21291618 4.3265185 1.5654086 -0.175988 -2.0260653 -0.99172294 1.8313613 -1.4471995 -2.4753778 2.7651684 -1.3301686 5.785496 1.3765239 -1.345474 -1.189281 -0.59613323 2.013679 2.7417598 -2.9962647 -2.375238 -0.27115452 3.897202 2.6143157 -0.38502052 0.47328198 -1.083885 -1.7294407 -4.670218 -1.5506608 -0.6687275 -1.2354242 -1.5780405 3.2664852 1.7104812 -0.18030605 1.5731293 3.1432512 0.4657539 0.30018452 -1.9383917 0.15146255 2.8408337 -0.9975314 -0.26434398 -0.17612526 -0.9402789 -3.4998164 1.0605335 3.4630358 1.4950083 0.3802274 -0.56787556 -2.5650303 2.32826 0.48141444 1.7347558 2.4045422 0.91057706 -0.08346999 0.13464686 0.2677051 -0.34593946 1.7448665 1.0998836 -0.31628865 0.56402916 -2.3006933 -0.6343258 1.9930923 -3.453118 -1.3854257 2.3558133 -1.943508 0.35329333 -1.4906343 1.7550817 1.9805816 2.6119256 -0.8691711 0.69975066 -1.8595648 0.38944888 0.075296886 -0.62843424 -1.8645867 -1.0464561 -3.8587337 -3.1447234 -0.52096236 3.2913165 -1.1548566 0.67575634 0.26945275 -1.0854156 -0.27948782 3.293468 2.823833 0.6118074 1.1830143 -0.45622548 -1.4762379 2.3963916 -2.1651213 0.3412896 -1.4279556 0.8563412 -4.055934 -0.19264424 0.7174051 -1.181193 0.970453 2.401514 1.1276546 1.4741282 -0.28998667 1.7460469 -0.6920507 -0.6044549 3.644258 4.841431 2.5332808 1.9362438 0.10778851 0.32868534 -1.2914603 -4.9706626 -1.7864436 -1.9768631 2.8648682 4.812664 -2.9620907 -1.9646516 0.8089483 4.6912875 1.4562421 0.9187171 0.7244347 4.6237445 -2.8028467 1.4955746 -4.906097 1.4709527 0.20945776 1.5937029 3.415368	L-dehydroascorbate is an organic anion and the conjugate base of L-dehydroascorbic acid, arising from deprotonation of the acidic C2-position. It is a conjugate base of a L-dehydroascorbic acid.
16066751	0.20275538 6.7822347 -7.6447744 -1.0908144 -4.2337856 -4.838544 -5.5866895 3.2141435 2.456657 0.64747655 6.454201 -11.459733 1.6347425 17.393938 2.6672986 -1.527114 10.297347 4.086165 -12.475876 6.585539 -3.2822998 -6.2275076 -5.000272 -5.01617 -1.1720234 -2.9348068 -2.793368 14.057454 -4.4515285 -7.088625 -1.0426387 -3.3215725 3.9226778 7.5936127 5.3770123 3.3591084 0.54307073 2.401294 0.33407408 -3.4943304 0.65235853 1.0645862 3.0100918 -8.288768 -2.7229269 -4.160843 9.119349 -5.2730036 2.961612 1.3685871 6.1336613 -2.9878073 3.9585855 6.1082463 -4.170615 1.4957156 -5.2782393 -6.4620504 -4.419279 -4.6655793 -2.4478536 -0.83368945 -3.7294798 7.250762 -2.3885329 1.5832475 1.2837069 6.8530684 -3.149293 7.2694917 0.981887 0.4481331 -2.4892056 -3.3255322 0.5126232 -6.6174417 -9.338796 14.318045 13.811642 14.134394 0.40896767 -3.670528 0.036766082 8.914147 -1.3468326 -1.8699315 3.4744074 -5.7965484 17.214527 -9.304914 -2.8664145 -2.8688495 -1.4903992 -0.29352978 -5.2432604 7.758065 2.6257644 1.0146035 -4.2220135 2.0726748 -0.42228138 -10.73061 -12.338922 0.2718099 6.576208 1.481228 3.1383 -7.8895802 -2.8968866 5.7006226 -4.2676625 -2.3805845 -4.257452 -4.3250365 9.831168 -3.0143805 1.39721 -2.4638019 6.605397 10.557314 3.3841429 -1.5559227 -7.887515 -0.29730356 9.533885 -11.323952 12.94974 5.6271677 -0.5264737 10.27906 8.508556 -2.908676 -12.762531 2.7487726 16.608261 5.0438223 4.2098303 0.8397839 6.7710714 15.183426 -5.868116 0.16368218 -2.5208979 4.977555 10.004214 -5.0904813 -7.993367 7.0569353 -9.720898 0.5343945 7.692962 -4.269457 -19.906084 1.6993991 -3.7551613 -1.9570112 7.613611 3.6195207 0.12333277 -8.642192 -3.0960965 4.395427 -10.399867 -4.917009 3.1658034 -9.101164 14.634875 6.933154 -4.844407 -5.903106 -1.8583947 2.9676635 9.424019 -1.6340868 -0.55426455 -3.2749505 2.7924566 4.588939 -4.0185676 5.371451 5.5987973 0.25938618 -7.9085054 -8.998375 5.6671677 -4.424354 -9.405319 10.527825 -0.584069 2.4949358 10.527556 5.2003665 2.7906275 -1.7909606 -6.132369 -1.2634392 5.016307 -2.8646638 -0.50886834 0.9435879 4.316694 -13.965123 4.9100256 4.542254 1.7401954 5.564968 2.0778625 -6.909428 5.4045963 4.5283966 -0.44798446 9.779728 2.586316 1.3188202 5.3238707 2.2402706 -0.4903491 2.6873887 -3.5399272 0.35391724 5.6025 -12.7509365 -3.705408 -2.1567636 -10.4428625 -5.802464 6.142873 -9.616961 3.0614517 -6.695143 6.6976786 10.12697 6.2519145 -4.519279 0.14827101 1.9086835 -0.29710457 1.0791095 1.8118128 -3.0571012 -1.9065025 -14.084029 -10.994325 1.4708594 -1.8644799 -5.2742534 8.51169 2.3703566 -3.9100518 -1.9843354 5.9937925 9.794648 4.715522 -1.0483537 -5.097241 1.4051713 7.265568 -9.454581 2.7421346 -8.495427 -0.7439551 -7.3177476 -9.995734 2.39665 -7.976724 -0.69297767 2.4386113 1.7755462 4.0457397 4.3673906 4.042664 -4.6690006 1.6461785 17.300508 11.863164 -5.000233 4.579305 5.2737193 -3.6275806 -8.626136 -16.46802 -9.000057 -11.682251 7.5406966 8.1308155 -9.018621 0.14887404 1.5736544 8.765231 0.9240245 2.831756 0.68221843 14.020393 -3.377254 3.9682837 -10.5176 4.3325405 -0.010247812 1.6396343 8.578379	Exiguamine A is an alkaloid isolated from the marine sponge Neopetrosia exigua which acts as a potent inhibitor of indoleamine 2,3-dioxygenase.
28125476	-0.6294235 5.506571 -0.055148184 -5.9675217 -0.016824376 -5.0287447 -4.3408237 2.3401337 -4.224566 0.9861754 5.7532196 -6.454199 0.9279643 3.4331305 1.3144844 -2.4409187 0.39798677 0.5779829 -8.820332 3.5028033 -5.6653543 -2.7734292 -0.68077385 -7.128412 -2.7288537 0.42012364 1.2527814 7.6236515 -4.021718 -4.247308 1.1268718 -2.5143936 -1.048497 4.867517 2.39931 5.2357783 0.009084515 4.3505096 -1.3476889 2.0034463 -2.354898 0.86674166 -1.1247828 -4.9859433 -3.643796 -3.279783 4.066035 -0.9059583 -0.012544736 6.3019905 6.1378517 2.1994371 2.545732 2.715135 1.0526335 -1.0219686 1.8198688 -1.9643515 -2.8702955 -2.5112095 -1.4652224 -4.171839 1.381477 5.619897 0.22105938 0.33967575 2.401032 -0.79840505 2.347693 2.0383818 0.13936052 4.0972786 -4.629428 2.4848378 -3.0424209 -0.752089 -5.1247315 5.3239365 3.8882492 7.4322653 -2.0657513 -2.0198848 0.00026623905 1.7393343 1.5381541 -2.8455627 1.0735744 0.92946124 9.4022 -2.3599494 -2.4143975 -2.116835 0.83469903 1.4744486 1.6730875 3.039596 1.2281317 0.50424683 -1.7026991 1.655791 1.4117821 -2.3736868 -4.5816493 -3.4438114 0.08326471 0.86435676 -1.2177794 -4.009839 -0.0950862 4.66004 -3.1884816 -5.2914596 -7.7468953 -0.33992225 3.4510236 -1.3776976 1.9773135 2.6583636 0.077163 3.8693264 3.3200588 0.13063608 -4.416565 -0.387441 5.001442 -8.250677 6.7786937 7.0029726 -0.9000292 2.4073236 7.4278283 -1.2036053 -5.9183745 4.0674453 4.6974683 0.2644089 -3.2245347 0.30437797 7.186807 2.2766054 -4.5509176 -1.7592216 -2.1611066 2.5837374 8.278353 -10.814793 -1.1731068 3.726209 -6.093731 2.8629384 4.783502 -1.809206 -8.958641 3.2028077 -1.6162297 0.5833166 3.9618704 4.552888 5.865558 -5.582362 -5.306594 -0.12837528 -3.0053613 -5.4593463 5.864966 -2.107812 8.183166 4.991956 -3.6478782 0.38991547 0.9379429 3.6035066 2.7818427 -0.48551098 -0.025146782 -3.0010374 7.0535583 3.2930014 -7.687338 -6.096583 5.0994267 -0.06574901 -4.7408857 1.0509441 4.625624 1.6948684 -3.548353 3.4670882 0.80005115 3.737623 3.7325187 3.1309319 0.05986713 -2.8980913 -1.4457058 -1.6231072 2.2460308 2.4229078 1.5853223 -0.26305705 -2.1598802 -3.4712694 1.8802227 3.5682702 -0.029504318 -1.0944406 -0.69445276 0.5008274 3.3065138 2.3717887 -1.4140139 1.8713921 1.5394276 -1.3472717 0.95296454 2.3020682 -3.5867312 2.0675123 3.0840743 -1.5049853 2.0570095 -2.8753016 -5.230544 1.1473639 -10.076468 1.3768564 2.8386843 1.6549546 -2.7166321 0.70938665 1.8876481 6.7525525 -2.3150911 -5.3537946 1.6174238 0.4718278 3.481661 -0.045998126 -0.9588588 -0.75444376 1.0942191 0.4160626 1.6837432 -2.7697537 2.562927 -1.0851543 0.32619563 -0.71500885 -2.7127693 3.5998316 2.8200865 3.5327828 2.8059468 -0.37643376 -3.4676921 -1.4218519 3.8283074 -3.7970922 -0.2952503 -2.2891216 1.1949306 -3.28431 -2.3860996 1.0861688 -0.3772405 1.489602 0.043600813 -0.07543953 3.3102686 0.047927998 0.37572098 -2.6272602 0.074615724 3.0299847 9.301847 0.265161 1.1527429 0.5971552 2.302138 -0.033476043 -6.416507 -3.9489126 -4.3903685 4.304535 7.480539 -0.27312315 2.6134806 -0.41345644 5.987323 -0.9211906 4.8503423 1.2314266 7.93776 -5.079669 0.64192206 -6.5058994 -0.618006 0.5349684 1.3502282 5.0009084	(S)-esmolol is a methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has S configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure. It is an enantiomer of a (R)-esmolol.
122198208	5.894637 10.245848 3.5795925 -11.756767 1.2307844 -8.198631 -7.1645703 8.782084 -10.276762 7.724519 12.395952 -11.860179 4.1234884 -5.239777 -2.4191742 -6.8748627 0.98501235 10.8010435 -16.610268 -0.882223 -6.9363637 -4.3902974 1.6975977 -20.233482 -5.6088114 10.742813 1.4203758 15.461079 -10.47318 -9.952215 1.6464908 -9.355468 -4.1856217 9.260822 13.944743 10.156602 -6.5829554 22.164318 -2.9922154 11.636584 -2.557368 -13.90398 -2.1589353 -5.2414618 -16.181137 0.8470117 -3.9925933 6.4925313 -2.3133056 10.831621 13.162458 7.872805 10.609394 9.770701 7.389226 -11.823725 2.2658281 -1.5597602 0.50251734 -5.62403 -2.5378447 -18.67189 1.1079845 21.894896 9.399767 1.4252678 0.8066862 -3.2725406 8.3832245 -4.956839 1.1623888 -2.9546232 -8.769396 9.12483 -4.0522265 2.1391666 -3.961001 12.049722 4.3194 3.9454563 -11.024481 -1.7742165 1.9772841 13.569607 4.0199714 -0.9731496 4.7935853 6.03189 21.598963 -12.336489 4.6122327 9.726176 10.7487755 -2.3847167 0.2681077 -1.690396 3.2238915 -0.7514251 9.435378 11.124635 8.897839 6.126981 -8.762313 -1.9518276 -15.871091 8.707001 1.9709127 1.2786537 5.7067704 15.09144 -7.070819 7.0025215 -16.177912 -3.9166484 0.7640797 1.0513673 -6.1136723 8.580113 10.859169 15.136602 20.680695 4.7182703 -7.1201887 -1.4369563 9.013634 -27.221903 13.055796 19.9477 0.538532 13.7283325 19.54596 -12.250741 -7.060666 7.4947805 13.464235 -4.4647408 6.198988 5.141712 22.414162 2.0412385 -11.067515 1.208714 0.06423786 7.827987 18.62724 -27.435036 -7.672607 18.029757 -14.531501 2.0180686 3.968358 -0.1672001 -13.323211 4.7863975 -8.091899 6.089478 9.066195 18.382694 26.58413 -3.0794613 -19.660156 5.2577314 -8.462881 -12.486635 14.314637 1.7693822 10.147845 16.760342 -9.2539425 13.006273 7.3503914 15.20159 -2.4827478 3.0384374 -3.946197 0.21874085 23.440859 8.67584 -19.686728 -19.622423 2.1541033 2.9731107 -8.906781 2.4530423 12.679627 7.4241757 -4.2478814 1.4760416 8.552706 14.669605 2.8372087 22.210524 -3.1609714 -1.0620068 1.0074849 2.8073297 4.870517 11.95816 8.759885 3.9499424 -10.244254 -0.744487 5.26513 5.3970695 3.6696088 -12.126586 1.4241982 -0.8272772 1.0322907 1.260787 -7.7636266 -0.30196646 10.618835 -16.539808 1.6473801 -2.5206087 -8.850189 -6.288553 15.822677 -6.265621 -6.045493 13.02587 -10.179832 8.945317 -32.12368 5.488956 -9.825331 1.1572526 -10.917833 11.432115 3.5932524 4.056307 -7.558633 -10.478347 2.9115846 1.6678799 20.794386 -1.1621633 -9.947454 -2.2337875 -2.0381346 -3.8886158 6.109045 -4.723766 5.090128 6.291008 2.5297651 -2.668053 -6.503074 15.83512 11.751608 -0.8455051 -2.430811 2.1385112 3.668731 -6.887213 12.536755 -11.972279 -12.060483 -7.453688 5.1142535 -10.190376 -2.134915 -8.657239 9.424533 0.40027916 2.2313292 -10.544034 13.556139 -6.149419 -8.564653 -6.230894 2.0542486 4.624223 1.5015634 21.37186 -6.7275977 -6.4455376 13.654915 -6.7959137 -10.083043 1.2495338 -5.8849483 -2.4207935 15.480885 9.312067 3.623399 -4.8847 11.70674 10.907685 13.904071 4.455731 12.115331 -1.1457585 7.7891026 -10.679471 8.5906315 -0.59108865 5.945953 8.425741	1-palmitoyl-3-linoleoylglycerol is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as palmitoyl (hexadecanoyl) and linoleoyl respectively. It is a diacylglycerol 34:2 and a 1,3-diglyceride. It derives from a hexadecanoic acid and a linoleic acid.
443917	-4.128127 8.832791 1.7653363 -3.2497425 2.4490254 -24.235579 -4.7732606 1.0379583 6.8891573 3.013082 5.962039 -11.956333 -6.549175 18.724072 12.385914 -0.20942278 8.972129 -5.5584035 -31.044722 13.18039 -8.022459 -17.819593 -5.094725 -10.858458 -5.0643506 2.7109165 -0.39521262 11.716345 -0.6862171 -6.195042 0.9487964 -1.0771576 6.9903545 9.186141 12.873941 3.3974326 -2.4855206 8.88297 2.0340302 -2.4618366 -11.383397 3.8136044 -1.541852 -6.0473824 0.8629674 -2.234344 7.7577953 -0.3967051 1.9009242 23.28384 11.139906 -1.0274658 9.589544 2.9311051 9.947494 3.5391889 -10.174509 3.082057 -5.2059603 -0.78846884 -1.5365206 -8.10595 -2.3759472 5.152746 -4.262248 -1.5050242 2.840928 4.5272717 -3.6784153 -2.8704085 4.805996 3.303208 -7.467677 5.6427155 -2.2002819 -8.305313 -19.310015 19.564146 7.3821845 8.843358 -4.94637 -9.96896 -3.132342 1.3294038 4.156258 -2.884702 6.679443 -2.161031 14.98577 -7.5631785 -1.9623471 -9.855885 -1.0074227 0.87230796 1.7642045 -2.2305453 7.796223 3.3785658 -5.710921 -1.9700173 7.4145794 -8.514763 -17.658344 -3.1490462 14.364193 4.970349 -0.9715221 -2.9127903 4.528073 0.43509355 -10.537259 2.0970182 0.6336993 -2.9288402 20.197563 -12.6075 -0.3623377 2.7569287 10.873603 12.162545 11.362691 1.8144785 -14.11457 -5.6535945 12.428319 -22.12589 15.001656 13.046768 -14.887671 6.579403 1.2001722 3.9866433 -16.60096 9.34231 27.139729 10.132517 2.0474746 -8.707969 13.804363 17.131693 -9.041477 -1.5137093 0.63063323 6.6617575 27.528006 -11.621379 -7.2447705 11.207561 -15.914324 3.1372628 17.564785 -1.0820651 -20.919888 5.5142097 -5.1293817 8.833516 18.81215 6.694075 12.464328 -12.942292 -14.529522 2.0718346 -6.251338 -3.5714788 13.368334 -4.0554347 31.628748 9.334753 -7.3450007 -5.4102664 6.206259 10.704076 12.716731 -4.316961 1.0903766 0.45034003 12.917729 7.840946 -7.0538416 2.7731087 -3.8477328 -0.9288564 -17.279148 -3.8022678 5.4575944 -4.8213024 -3.4615655 -3.8687878 0.04309225 0.6064365 10.850111 2.2883825 2.6119196 5.27711 -6.4426003 3.817621 4.9941874 -1.5208377 -0.42142558 -1.8497982 3.737181 -10.425494 7.012592 10.790051 3.418807 -1.43596 -5.0925803 -0.8694597 5.2932873 7.914808 0.30338964 5.1281314 -6.075533 -2.621708 0.050916225 7.5111804 -2.177264 5.4315996 2.424477 -9.679271 0.55615973 -10.836418 -5.644823 3.668738 -8.05969 -8.519984 -0.19475172 -2.2488296 5.6678724 -2.8683622 4.5574875 11.211776 6.0408983 -0.4863068 -7.255144 -0.546928 5.5354 1.9978209 -9.59305 -7.2681575 -2.4624732 -8.4967985 -6.164499 -0.23406826 9.0543995 0.23980626 3.6700637 -6.8262215 -3.8815823 -0.1639941 2.377691 9.39445 -1.4496989 7.163266 1.3880926 7.0661607 2.9433756 -16.637835 -4.074731 -3.130398 -7.3764405 -7.572521 -3.4961197 4.4002895 -7.061302 -2.9348164 4.474865 3.4015062 6.157204 5.1349516 3.6708803 -2.862043 -0.87777007 11.93162 20.465542 8.327492 3.4521608 1.2044332 7.908691 4.571895 -6.651981 -11.182215 -3.0964115 6.9548006 12.086288 -10.921502 0.24108088 -5.4460144 15.822638 4.2922826 2.1248074 -3.2416513 19.768831 -3.4714184 5.472829 -13.899522 1.6637034 -6.945907 7.712762 5.9907527	Pelargonidin 3-O-rutinoside is an anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position. It is an anthocyanin cation, a rutinoside and a disaccharide derivative. It is a conjugate acid of a pelargonidin 3-O-rutinoside betaine.
159330	2.1081986 3.5563104 -1.7334706 -3.8301063 -4.6066117 -4.200164 -4.1101956 -1.9114156 1.1063743 2.4788556 8.949091 -8.922915 -1.034391 14.4948435 4.103068 0.06865902 9.36085 -1.4585698 -10.805842 5.986768 -3.9723692 -7.950001 -3.5863688 -2.157126 -4.147214 0.16443664 -1.7511522 12.610735 -1.6144742 -3.6547344 2.4698517 -1.3565652 0.8522019 6.6324983 7.604264 3.2661576 -1.14502 3.1383672 -2.7032402 -1.1846204 -3.0268 2.055212 4.9369903 -7.6295786 -0.05294615 -3.4361842 4.874873 -2.6378262 1.0482872 6.290827 5.1701527 -4.039657 2.8936727 3.2332492 -0.47203356 6.2071514 -2.1704829 2.4233363 -2.9068446 -2.150164 1.0680591 -4.715727 -2.73213 8.366327 -1.8687 -3.8250952 2.9765124 5.151395 -0.4731093 0.11715999 -1.7038152 1.9531708 -4.3339562 -2.3602152 2.1716075 -4.360187 -2.9211502 11.620281 7.17583 8.165485 -1.3433663 -2.6785796 -2.510646 5.22669 2.8534508 -4.043 0.038427353 -4.4836836 13.523546 -4.6969337 0.28614616 -3.4011104 -2.5338979 0.32146692 0.78954387 7.2750683 -0.21035725 4.5972457 -4.4325647 -0.13536069 1.0348864 -11.375485 -6.816294 -0.41966036 3.832172 3.6477492 -3.527729 -7.502766 -1.9874566 5.1091876 -6.36488 0.10203104 -0.8131501 -1.5657423 7.8214164 -4.360913 0.6641788 -1.7769505 3.1003978 7.7646422 3.648304 2.0065439 -4.2372794 -0.7630257 8.378223 -10.256029 8.61636 3.9418669 -3.768912 6.2558737 3.8881922 -0.02268137 -10.439763 1.0780358 10.123069 4.789538 1.7425061 3.5362918 8.595329 8.365781 -7.5231657 -1.1291846 -2.6020844 3.68882 3.3598962 -7.306939 -6.6570663 3.013907 -4.2137413 0.39395136 -0.7177532 -2.2663863 -12.07259 3.4278576 0.19826612 -0.5463482 5.500221 3.0499153 3.6911287 -6.194642 -3.409757 1.5917557 -4.897861 -4.8044586 -2.1945233 -1.7609845 8.344478 3.9907033 -3.4998255 -3.3159165 0.09668563 4.966209 2.1249595 -0.57381105 -2.1168964 -3.539288 0.19635822 5.412317 -4.386685 1.2674711 0.77680814 1.8967214 -6.867729 -1.3687255 5.068416 -2.0636697 -5.5579443 4.9560385 0.18023056 3.7382708 5.6213455 3.5104845 3.293084 -4.0581098 -0.2065753 -0.48617154 5.777619 -2.909514 0.3895323 0.42026937 4.0742707 -1.6444724 4.790336 5.9998174 1.1976079 2.7094274 2.6740923 -1.5275922 3.0765104 4.1847425 -1.3755383 2.5799632 -3.086853 -3.3943841 3.5528853 0.59473467 0.47327888 1.395113 0.15419908 1.873461 4.837494 -7.282545 -4.379102 0.21138196 -4.286595 -5.3545194 2.912082 -0.64488786 1.1993114 -0.28976774 2.5508404 4.6765356 2.3021703 -4.3806562 1.1764416 0.9367705 1.8086915 0.28850374 -0.45419148 -5.9165874 -3.1854472 -1.8752902 -4.250516 1.3437868 -2.6453218 -1.1604476 1.6725225 3.9906743 -1.839166 -1.8735129 1.518999 3.3426301 1.3619242 -0.5441223 -1.9763684 2.2844048 3.6336842 -3.5939584 3.070981 -1.4573107 -5.6510663 -1.6083202 -5.6906824 3.7402637 -5.9852314 -1.8427503 1.4379184 -0.027141083 3.12987 0.48564667 3.1056125 -3.7889822 -1.9473513 11.344351 8.174786 -1.4006696 2.882721 4.3490853 -0.9895521 -5.4139824 -11.654228 -4.7320757 -4.930336 4.2553844 4.1863546 -5.4456267 -4.633911 1.4871814 8.572436 2.153885 3.0230882 -0.011449961 11.7426405 -1.103024 -2.61802 -9.749346 0.65225047 -2.4751847 1.4269183 6.242975	Triptonoterpenol is a tricyclic diterpenoid having formula C21H30O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a tricyclic diterpenoid, an aromatic ether, a cyclic ketone, a member of phenols and a primary alcohol.
86289217	-3.6453583 6.1849065 -6.6256013 0.5491785 -5.518667 -10.89058 -3.3586905 -0.14330667 4.880001 9.215498 3.7899494 -4.8756146 -7.0238776 16.048092 6.188977 -0.62078935 10.094375 -4.628304 -25.37746 8.520482 -8.495604 -19.114408 -9.777433 0.5779913 -8.0998535 2.8455956 -1.7476494 11.771494 2.946467 -12.477758 4.812166 -3.4297383 -2.7716203 11.567657 19.488007 0.17654267 -5.707052 10.142649 -7.074551 -3.83163 -7.6767797 6.9882264 4.9356513 -7.888246 -2.4691782 -7.143187 0.8120434 1.1124007 2.1656194 15.297786 10.215914 -7.968827 12.769833 -0.3230663 8.574328 5.7958465 -4.6422725 5.2718406 -5.808235 -0.66926056 4.205814 -3.5968435 -0.98360944 15.313881 -7.1935444 -1.746551 7.9317274 9.05318 1.3606397 -5.9423637 -5.9126153 3.574326 -14.857722 2.1552825 2.9160342 -6.61802 -10.300207 12.74636 5.0039587 9.198506 -8.680872 -1.5173453 2.1679184 8.775374 6.0024624 -7.2486024 8.936508 -5.4623995 13.418046 -7.8924437 -1.9482167 2.2668254 -2.2012646 0.016387247 -6.0352015 4.4540486 1.4926265 5.4605527 3.38516 -6.5890493 5.120209 -11.118177 -10.059188 0.6696794 12.167153 5.8312626 -2.9569895 -7.328998 -6.3320336 6.292447 -11.406963 -0.5178263 -2.188843 -5.7231793 12.800792 -7.2554445 1.2005546 4.5782123 7.730948 6.6226964 4.792479 3.6631777 -8.508187 -0.65176713 10.698622 -20.383322 19.198273 5.2119374 -9.518512 10.42589 7.8251967 2.3117096 -16.805819 12.012043 19.739012 4.4644485 7.24474 1.6335022 10.114517 13.626382 -5.4014874 -2.8034081 -4.7841444 3.2501862 9.856872 -2.5346224 -5.62901 10.513083 -12.7322035 -2.3841357 3.0137248 -1.6322956 -17.875408 5.846265 -1.7107694 -5.850842 14.778707 3.8934922 10.610224 -10.478399 -11.436253 3.3189673 -9.748675 -1.3413949 1.7658379 -1.858354 21.512476 11.907748 -13.732547 -3.6658583 6.1447177 13.620417 4.47169 3.0496097 -4.8039536 -6.3402276 5.3871784 10.960395 -3.166892 2.8818498 -7.544535 3.1183 -11.22759 -1.1057969 2.3756506 -8.249873 -6.1341987 4.1193867 3.2260957 -0.10859522 6.022318 5.924242 3.2092302 2.442117 6.208249 0.03499043 6.811001 0.16336039 1.2220625 7.655633 3.3609986 -4.106339 4.3594036 12.545793 4.2150416 2.831185 1.1653906 -2.3167968 0.74888533 4.095912 4.510614 0.16651857 0.16990805 -6.2028313 0.9367851 6.649712 2.8386629 3.1782732 -3.4461212 -3.6369953 -0.81806177 -9.827511 -1.3515102 3.8163571 -5.5243664 -9.608399 -6.1580353 0.31555972 1.3181248 1.4137745 3.6807065 2.9330187 5.21959 -1.4913489 -1.5713202 1.0447346 5.0482063 -2.91993 -7.5871897 -10.9024 -6.3330607 -1.4969622 -4.1261187 0.96052533 0.46100825 -1.4623457 1.4519956 -0.7614467 -3.571067 -10.517875 8.986608 2.1301503 -4.8011994 10.691723 3.4531507 6.2624965 6.785012 -9.239529 -1.5957539 3.189867 -8.363608 -0.29398766 -8.370466 -1.753566 -5.986104 -0.7813796 4.9077387 -1.7003813 8.724249 2.9087965 1.596821 -7.193267 -2.0811265 1.7730154 10.697983 -0.34838024 -0.34105092 0.50714564 2.5688086 -2.9035623 -12.244255 -4.8482847 0.833399 10.9551735 4.8295956 -9.256226 -9.49497 -1.3414756 13.044653 6.0239806 -1.4425433 -7.8157635 18.528555 -2.5881307 -3.850987 -16.745716 3.335343 -3.8517776 0.80182266 7.4655414	Novapikromycin is a macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a narbonolide. It is a conjugate base of a novapikromycin(1+).
73200680	-0.5741079 0.26746103 -0.21695828 0.019426713 1.1369374 -1.1554503 -1.4969463 -0.58092535 -2.6387167 3.4287064 1.421412 -2.318083 1.4711868 1.2689333 1.8071415 0.0845691 1.5679954 -1.1484035 -4.0584927 1.4631445 -1.3168421 -0.25994992 -1.0979937 -3.7326393 -1.0947664 2.0006301 -0.027736962 3.6963406 -2.254102 -2.8425477 -1.7474489 0.051482663 0.08135424 2.999705 2.574244 1.030648 -3.312085 2.347687 0.9110447 1.8775647 0.5872573 -1.4023613 -0.69642955 2.909986 -2.0293586 -0.41235915 1.4024428 -0.83074707 -0.7105881 0.95051974 1.0577292 -0.3226475 2.0769172 1.4628893 2.5711844 -1.1951149 -1.0175247 0.9106542 -0.0870544 -1.2566009 -0.37049147 -2.8731184 0.78861207 3.591485 -0.7075244 0.03189394 -0.6971458 0.3126678 -1.4268391 -0.12400979 1.1589445 0.72627 -2.3782473 0.44823447 -0.63362825 -0.48310545 -2.126537 -0.8497099 0.58945704 -0.124293044 -1.58319 0.45100853 -0.7625872 3.090237 -0.28416523 -0.771039 -0.8037929 0.06606206 1.3680762 -0.677733 -0.4020666 1.8751234 1.1452806 1.017523 -0.26308838 -1.1967663 -0.54000545 -1.5021592 1.4631777 1.2793771 0.37750778 1.868423 -0.24453011 0.34705862 0.31877616 0.40049142 0.69748926 1.0433071 0.55693007 2.753287 -1.9398404 0.65876305 -3.3922458 -0.98820925 -1.4346615 -1.5876027 -0.5347636 0.4714458 1.6483803 2.0763152 1.2774228 0.8120043 0.72215545 -0.56789196 1.7802796 -2.577977 3.013201 1.8136193 -1.0572422 2.1194112 1.806359 -1.0854532 -0.7862942 2.4547567 -0.59151363 -1.6551582 -0.4879042 -0.514965 2.4269125 1.381603 -1.5193548 0.0069409385 1.3170671 2.4556832 3.8593054 -1.37447 -1.0225097 2.3779168 -3.8081307 0.3037504 -0.72907543 -0.5487294 -1.534558 0.8534547 -0.4728154 -0.9782338 -1.0614946 1.8509499 3.4641392 -1.5510186 -3.5990381 1.3906114 -0.8394613 -1.4477818 2.2015364 0.014530119 1.2397479 3.00916 -0.72030914 0.31781322 -0.45736805 1.4600186 -0.2362059 0.58176863 0.40544835 -0.370684 3.9483259 1.39628 -2.104093 -2.5678637 1.2843242 -0.16238311 -0.098183304 -0.9664513 2.2760706 1.3064307 -2.2950203 -2.1688037 1.2186599 1.2870239 2.5837307 2.0058188 0.34605825 -1.3918967 -1.5827067 1.7985433 -0.05712664 0.10574345 2.3057537 -0.93871516 -0.8854619 -1.9598031 1.050298 0.91372716 -0.846395 -0.9849719 -0.13598385 -0.8694111 1.6374079 -0.81258315 -2.2728963 1.7252626 1.6226827 -1.0284371 2.2690377 1.3506396 -1.0759939 0.3754024 0.99006087 -1.2559611 -0.8294809 0.990456 -0.15877162 0.6987138 -5.0172663 1.2383356 0.101465724 -1.4087186 -0.8402945 0.76658946 0.86639136 0.6467905 -0.8894452 -0.9973892 -0.29993942 0.5119857 0.80800104 -0.8925139 -0.2400032 -0.78284526 0.9846383 -0.90284204 1.9868218 -1.1247789 -0.437126 0.0751573 2.3562136 -1.8283545 -0.86005425 2.5698888 1.1972115 0.47483096 0.13835116 1.2384264 0.14073609 -0.02235403 3.0777621 -3.6166456 -1.5550183 -0.82659805 1.5172799 -1.7190136 -3.659368 -2.6614866 -0.15934072 0.87545407 2.455091 0.7660564 3.2505064 0.5317131 -1.4343098 -1.5666759 2.1126075 3.302768 1.318512 0.16172333 0.46341807 0.27736136 0.9785624 -2.379209 -2.085043 -1.0609367 -1.9604042 0.5449213 2.6127088 0.74034023 1.0612061 -0.020122498 1.8549404 2.0155282 2.7210917 0.57062 0.94207436 -0.729487 1.1697906 -0.3750755 0.5992329 1.9957082 1.63756 -0.6822845	3-(methylsulfanyl)propanal oxime is an aliphatic aldoxime resulting from the formal condensation of 3-(methylsulfanyl)propanal with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide.
52921806	5.3004165 8.222562 2.3177757 -11.4835005 1.2022619 -7.393384 -6.6916165 7.2046404 -13.751667 9.018042 14.474593 -13.234036 5.2456264 -2.8254166 -0.5948747 -6.699243 1.9521167 11.751883 -16.588266 -0.115741216 -4.67525 -3.3540823 1.6319542 -21.34411 -5.6526775 13.236238 1.6318805 17.134184 -9.940514 -8.762412 1.1228552 -8.853283 -3.059586 8.728745 16.625187 12.057997 -6.309306 22.588757 -2.7704217 12.260148 -0.2891354 -18.151028 -2.2496784 -2.699201 -16.73912 2.2172573 -3.5232573 4.684885 -3.1595585 9.4446945 13.093916 9.021398 11.967716 10.970882 6.1319003 -13.193042 -0.19409469 -0.9128525 2.4883687 -6.5084424 -1.7186127 -18.997818 -0.7831881 22.80621 9.929723 1.254017 -0.58745706 -1.580415 6.965822 -11.126708 3.1944036 -5.308656 -6.5669475 8.079854 -2.4442382 3.3414452 -1.8260945 12.557688 4.9686036 2.5984023 -10.146805 -1.0618682 3.375783 16.287815 3.7148519 -0.72205037 1.6468502 2.4095695 20.024328 -13.488413 4.7568192 10.397369 13.585099 -4.327875 -0.7086592 -3.221862 0.13391817 0.09846274 7.301306 12.348922 8.556321 6.4355855 -9.304956 -1.1373428 -15.905139 11.428148 1.8078144 3.2133512 8.734743 14.962698 -7.9917583 9.284542 -16.794939 -5.9350905 -0.23050596 0.5108459 -7.409399 10.244898 11.3634205 17.82729 23.196243 5.090393 -3.9847057 0.2463878 11.199924 -29.720966 12.830873 20.848806 -2.6899276 14.244729 19.652407 -15.110308 -6.2339716 5.068174 12.582324 -6.8930273 8.693466 3.2391062 21.906395 1.7984569 -9.891841 2.1186197 3.6393611 8.256471 17.517693 -27.316269 -9.508466 19.197304 -14.765779 0.29210874 2.610534 -2.5853279 -13.924542 4.9266615 -8.401822 5.9391565 5.426579 17.289883 26.0301 -2.3441477 -18.002676 7.253061 -6.8218064 -11.291638 15.687017 3.3064349 6.3657126 18.681442 -6.4113274 12.3463545 4.2484426 13.419321 -2.2227316 3.8087628 -2.5351188 1.4635713 22.722918 6.011294 -19.372215 -17.176062 1.5471265 3.6303527 -7.6363 1.0960054 13.90907 7.35191 -5.4527354 -1.4257449 9.402345 15.481195 3.648911 21.057331 -3.228951 -2.1683547 1.2354792 6.7500763 5.3998404 11.0638 11.435014 4.0545526 -8.084322 0.8981586 5.1115184 2.63432 4.5630307 -13.973653 1.7178891 -3.9258533 2.053835 -2.3602731 -8.185719 1.9830428 12.283654 -18.475662 4.527056 -5.957302 -6.8293433 -7.854857 14.030779 -8.057432 -7.351717 14.578908 -10.645865 7.5372047 -31.994194 7.052708 -11.81781 -1.8272859 -10.918852 13.015346 3.5626369 2.8723683 -6.9801283 -8.360683 2.0527327 0.9412929 19.807013 -1.4253305 -10.672498 -2.971506 -3.8598428 -5.5144305 4.734384 -3.8199296 2.2819057 8.159113 1.6496451 -2.7154534 -7.889488 18.588717 13.226309 -0.9579549 -2.889501 4.056625 4.9477324 -7.777186 14.032318 -10.62505 -15.331131 -9.83379 4.820913 -9.800627 -3.8582778 -7.729298 7.1306167 1.0616014 6.3735766 -12.090343 14.499 -4.99574 -11.012574 -5.8593025 1.1486845 4.887535 -3.2087774 22.294996 -5.8821216 -2.9647677 14.06037 -9.662861 -11.820085 3.7317226 -6.127469 -2.1964679 13.969299 11.217013 3.0479825 -4.2539463 12.007826 12.855457 11.770475 3.540413 8.988439 0.31325153 7.4350476 -7.393008 9.62056 -0.1054815 5.300506 6.819059	(23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid is a very long-chain omega-6 fatty acid that is octatriacontanoic acid having four double bonds located at positions 23, 26, 29 and 32 (the 23Z,26Z,29Z,32Z-isomer). It is an omega-6 fatty acid and an octatriacontatetraenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoate.
12300073	3.4318442 2.835346 -1.2838509 -2.5771115 -2.6965477 -0.37805933 -2.7213922 1.5093117 -0.78473026 5.8585134 4.0285363 -2.8044071 1.1961008 5.754133 1.7104485 -0.50070715 7.316666 -1.3921527 -5.741095 0.23703048 -1.4107838 -5.0688276 -4.498673 -2.0922055 -4.299021 -0.5281747 0.95305145 10.115545 -0.33580834 -2.397754 0.21379645 0.52068055 -1.0258505 2.344965 6.4281454 -0.22365281 -0.40206146 3.0313523 -1.7015319 -1.523269 -0.45074606 -0.78495026 5.1178555 -2.9038723 -2.1275568 -1.6839412 0.7723813 -0.8140012 -0.19290206 3.2520723 3.9119396 -3.4718292 3.8548691 2.1624043 1.9295774 3.1690397 -0.67127085 2.1606636 -0.44569144 -1.7404004 3.766935 -3.0440695 -1.1596442 7.8730984 -1.8322651 -0.094601154 2.0489295 0.32604674 3.0853117 -1.3253614 -0.7976488 1.4883976 -4.9316597 0.21051326 1.880121 -1.1587228 -2.2174408 5.1388736 3.4452755 0.6327833 -3.7080357 0.1927892 -0.8444686 4.792652 1.5737827 -2.8840985 1.9834949 -3.7078888 6.598157 -2.5566578 1.5159369 1.2554872 0.18604362 1.073197 -1.8965594 1.3687822 1.0770713 0.2920429 -0.66835314 -1.7588522 2.461259 -4.64897 -4.4431543 -0.5735617 1.3839356 3.6866693 -3.288421 -3.607894 -0.3704223 4.467117 -4.248461 1.5887661 -0.56268454 -0.4406017 1.3544515 -3.5575979 -1.5834018 -0.86749995 4.2983913 5.627551 1.999313 1.9018786 0.82280505 -0.15338361 3.276154 -7.2531486 4.607354 1.8213631 -2.0690012 5.0309 2.1070442 -0.55833805 -6.4886417 2.110893 5.3234344 0.39276612 1.475687 3.033471 7.372102 5.3678665 -3.8826063 -0.6747881 -0.38946563 3.7442327 1.4317094 -6.4745297 -3.0930195 3.1901531 -6.364045 0.31372005 -3.6976688 -0.7311607 -6.888025 3.123551 3.3589883 -1.9926896 2.988488 5.22804 5.529767 -3.4872608 -4.789913 1.7874627 -2.4595037 -4.7945065 -4.8579545 0.046354033 3.1003864 3.5162423 -3.1273808 -0.60244095 0.10765155 4.0283003 -0.813518 0.6829362 -2.1311488 -2.7768 2.1986182 4.536922 -1.3444916 0.5210041 -0.32658654 2.4729629 -3.358218 -0.47812638 4.798568 0.39201844 -4.820585 0.11844052 1.8187374 1.2582213 4.175726 5.5555005 1.8174275 -3.3657236 0.9219431 1.164166 4.6320577 0.07544091 2.134523 3.4933398 1.8069279 -0.17484878 3.840635 4.058104 0.16546589 -0.20972721 2.1726813 -2.288485 1.1323186 2.2950284 -0.97154367 1.5206164 -1.9126756 -5.8182526 2.262907 0.27839932 1.5918976 -2.803312 1.1916829 0.7705193 2.558991 0.7555431 -2.40807 1.7489004 -3.1029906 -1.0251698 -2.5485451 0.5573032 -0.11437796 2.8304465 0.40306598 -0.81832135 1.6955342 -2.7615955 1.9692372 2.1283636 2.7525845 -0.95145714 -1.4151518 -5.87403 -1.6696546 0.9219508 -0.98835534 -0.6192233 -2.8581166 0.16525118 -0.4610317 1.4848108 -1.9459656 -0.4848194 0.9014671 1.1977115 -1.0464959 0.7455271 1.0714386 2.2828999 3.6518621 -3.1744907 -0.03834942 -0.37175703 -3.4838629 -1.315287 -3.0983257 -1.0782104 -3.311027 -0.015056029 1.6713502 -0.36664113 3.1368086 -0.83646405 -2.5390153 -1.0001569 -1.0746859 4.3723636 1.736513 -0.5791159 -0.8968009 2.0498488 0.20671922 -3.3633742 -8.10462 0.6352508 -1.8418359 -0.33455575 0.18372926 -3.969575 -5.5201035 -0.7209159 6.0516386 2.8666558 2.7364693 -0.23747519 7.000428 2.811793 -2.0459392 -6.609474 2.3495631 -0.7703202 0.6321316 3.4141352	(+)-endo-beta-bergamotene is a sesquiterpene consisting of a bicyclo[3.1.1]heptane skeleton substituted at position 2 by a methylidene group and at position 6 by methyl and 4-methylpent-3-en-1-yl groups (the all-S diastereoisomer). It has a role as a plant metabolite. It is a bridged compound and a sesquiterpene.
11532074	4.7690763 4.334082 -2.2707438 -4.920894 -4.996018 -3.5467935 -4.700964 1.7107003 3.7329712 6.627987 13.118591 -11.948393 -0.84594536 16.253973 7.491532 0.94080997 14.560459 -2.163184 -11.719147 4.655029 -3.603064 -12.182082 -4.421589 -1.2695566 -2.6007495 2.616148 -0.48943457 15.916488 -2.9370818 -9.580023 1.8760302 1.8772905 0.03579265 7.472422 6.125429 3.164207 -2.1705663 6.1083727 -4.58099 -2.0777276 -4.2766175 5.414012 13.324464 -10.627654 0.48297864 -1.2012384 6.270014 -3.5521119 0.7458031 6.866805 6.833308 -7.70723 4.3189545 4.0506234 -1.8337913 9.054757 -4.0526547 4.0354414 -2.5489051 -1.006868 3.8831964 -5.181401 -4.008575 11.224236 -5.7158113 -6.134204 2.3973927 5.3010416 -1.7783611 0.86969995 -2.1451945 -1.624173 -6.092782 -2.3617127 3.5223494 -5.5147758 -2.8093405 12.228876 11.947613 9.392899 1.4705093 -2.3991184 -0.4897175 7.4614296 1.8491472 -4.2860303 1.2905034 -6.8728237 12.851396 -5.337668 3.2186387 -4.110722 -5.44752 0.75225234 1.7779248 8.135861 -0.024556663 4.165378 -9.55064 -1.5307161 -1.5945855 -15.164996 -8.564045 2.1388896 7.39854 5.6756787 -6.9918075 -11.754944 -1.5696486 6.0103993 -9.9096985 3.9993603 2.7141106 -2.9329765 10.892708 -6.4305315 1.6065933 -3.3870447 4.2112975 11.593944 4.8719273 4.671207 -6.26844 -2.9430199 13.7192135 -12.121205 9.011615 4.2322817 -4.450302 7.342784 2.294605 1.3621483 -14.138945 -0.54638505 12.298402 6.725232 1.6076571 0.15354323 10.480614 12.133229 -8.447818 -2.164279 -1.8093364 4.7624626 6.148705 -11.59673 -9.075947 3.2261305 -6.1408176 0.69642437 0.49892062 -4.1400623 -15.854429 3.9557757 3.3642416 -0.7016664 4.893222 4.9425173 2.7410717 -8.07967 -1.9089506 0.24333571 -8.161664 -3.3593566 -4.8000946 -1.526164 11.955444 5.054688 -6.3718905 -5.8817863 0.15136743 3.8186104 4.5650363 -1.8640271 -0.8387736 -3.9390888 2.5183687 8.402768 -2.9759536 5.3186812 -0.39889768 2.4402044 -11.104761 -2.7622182 7.341436 0.1831871 -10.67444 5.9618044 -0.037295565 2.8985083 9.302646 3.568904 3.003858 -6.398267 -0.7879281 -0.8893027 6.405134 -4.34653 1.0227644 0.22830972 5.3000836 -1.744786 5.2211556 6.852195 1.8490157 4.5118017 3.5126734 -4.8009562 5.974884 5.4574475 -1.3789048 5.8744373 -5.6987004 -3.9296594 6.035942 -0.71661365 1.2066844 2.0849247 -0.025162451 0.0024946928 6.107748 -10.1631975 -8.137744 -2.2316155 -4.9815254 -7.7707605 5.0734754 -1.0802717 2.814224 0.70998627 3.2415948 9.954346 4.613469 -6.315767 -1.4147737 2.3655717 -0.5191401 1.7118385 -0.4806944 -10.366149 -1.8661771 -4.2366676 -7.879314 3.1471941 -6.1335926 -4.5556054 1.947281 6.034578 -5.0335402 -2.8807318 1.285675 5.7496085 1.2965437 -0.22340894 -2.303297 5.371754 4.100007 -3.9733362 2.8170605 -5.8151393 -4.185949 -0.94734126 -8.673368 4.738013 -9.59268 -3.169273 2.5524645 -2.1103551 3.0548656 0.5853962 3.2468464 -2.4433537 -3.6572144 15.373405 11.0935 -5.483777 1.4258337 7.1021113 -1.5941598 -6.2312837 -14.453102 -7.892832 -3.937616 6.01908 3.2878623 -8.403133 -7.6532273 1.662715 13.083212 3.768679 4.285157 -1.1310117 14.429067 0.39347148 -3.8309197 -12.644428 2.992933 -3.109127 1.8015443 7.0825996	Laurebiphenyl is a sesquiterpenoid that is a dimer of a cyclolaurane type sesquiterpene. Isolated from the marine red algae Laurencia nidifica and Laurencia tristicha, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and an algal metabolite. It is a sesquiterpenoid, a member of biphenyls and a member of phenols.
5541	0.18647431 3.9442515 0.65992004 -3.6588817 -3.3425584 -6.2248797 -2.8676383 -0.032412343 1.5759431 1.6552157 4.257112 -0.24872872 0.9733959 -0.7717387 -0.24847081 -1.1980872 0.8660782 0.30559897 -6.174838 -0.027124256 0.30240625 -2.608048 -0.7325484 -2.8506646 -2.3163517 -3.09258 0.58489394 5.387951 -0.87364 -3.8962786 1.2116174 -2.9793315 -2.5582647 1.6893545 3.7012148 1.7371309 -0.9232771 3.821336 2.557307 0.11424712 -0.6278125 4.0189757 -0.777102 -5.3260827 -2.5840893 -1.3812329 -0.6318141 2.6525183 0.08620144 4.2979345 5.254788 -0.17382523 1.4981577 2.5489132 3.8918667 -1.8091731 0.46127835 -0.47557333 -1.7603787 -1.6002196 -0.40820464 -2.0805495 1.5043092 4.674131 -3.0569775 2.8810837 4.215388 -2.0690727 3.7262158 1.5924929 0.9765817 3.258542 -5.1271596 1.682768 -2.3452783 -0.5991292 -6.422334 2.8557434 1.8901467 3.2455676 -4.4037337 -1.4326994 -1.6066822 3.2334712 2.5881727 -1.8671455 1.9489483 2.174047 6.2859955 -2.245267 -0.97933125 -0.04237097 0.37783256 2.3008547 -1.6314548 -0.010464758 4.778323 -0.6124126 1.9498794 -1.101582 3.4883118 -1.0286868 -2.368111 -1.8264766 -3.9083629 -0.57840765 -1.4584593 -3.3548868 -0.5949618 3.9554942 -0.63994765 -1.9418565 -4.691887 -0.5794676 3.1115673 -0.001614213 -1.3132023 3.460439 2.052443 2.5428555 1.2365376 0.1625318 0.6709291 -1.5412619 1.4103836 -7.1387887 5.890738 6.9098306 1.0103279 5.0820026 3.2290342 0.73903996 -5.777392 4.8374453 5.3707814 1.285798 -0.5212252 2.7723644 8.819345 4.1199856 -2.5717819 -2.20527 -2.994479 1.8358414 5.8900065 -10.121616 -0.74315274 4.467461 -3.3336556 -0.18019904 0.116535336 1.4690783 -4.9877315 1.6680737 1.4585539 0.70842326 3.5903265 4.384394 7.6368394 -3.0373676 -7.5221972 0.7193066 -1.253377 -4.9557195 0.77940255 -1.8763392 6.5655537 4.608825 -7.144461 3.278256 4.4627852 6.211088 0.7360149 3.2390065 -1.8534567 -1.8597461 7.0718784 6.4542456 -3.9741354 -4.797229 0.69914496 0.11464084 -5.2159166 1.5286565 -0.05430457 1.1793776 -2.7151175 2.9998887 0.4308206 1.3256325 2.6848962 5.910632 2.7305996 -0.56212723 1.7881256 -1.4654777 4.767452 2.323863 0.6424543 1.460906 -4.1452603 -0.38036412 0.48375058 4.6057024 0.012618657 -0.33495903 2.1774094 1.5373226 1.4811473 2.581457 -1.4161158 -2.17508 0.12521747 -3.1538298 -0.24516812 3.6142557 -1.4324313 -1.16359 5.57586 2.6356807 -0.5632292 4.0592394 -4.1040196 3.348231 -5.475214 1.6162826 -1.5847064 3.7503126 -2.0686767 2.6313264 2.8344183 3.783855 -2.375168 -3.7122679 2.0355704 2.1434798 4.0637293 -0.764379 -4.590321 -2.2463343 1.1888984 3.3633533 0.63287276 -1.3965266 0.89209455 -1.0864625 0.6676137 1.3355553 -1.2517203 0.88630813 2.2918289 0.9566761 -0.7269815 -0.615352 0.034017302 -0.66849893 0.8255096 -2.4307873 0.6597642 0.7080528 1.2358547 -2.6068268 0.5877955 -2.377574 0.13811105 0.9214877 -1.817464 1.5628742 2.348604 -3.1673353 -1.193841 -1.706009 1.7319889 4.4015164 3.1740742 3.1986332 -2.1366923 -2.9708405 1.6133655 1.2958728 -3.2689419 0.81406254 -0.8428795 0.3624962 3.197107 0.09699616 1.8486465 -2.5804653 2.730378 1.2261107 6.2644224 0.6093782 5.606435 -3.2250092 1.7190461 -7.187271 -0.9764015 -0.82173514 1.8787819 2.9469504	Triacetin is a triglyceride obtained by acetylation of the three hydroxy groups of glycerol. It has fungistatic properties (based on release of acetic acid) and has been used in the topical treatment of minor dermatophyte infections. It has a role as a plant metabolite, a solvent, a fuel additive, an adjuvant, a food additive carrier, a food emulsifier, a food humectant and an antifungal drug. It derives from an acetic acid.
464001	-2.354842 3.1549594 -2.619048 -1.434997 -3.7806706 -7.123795 -5.6987844 -0.27562082 2.0657666 2.1002479 12.249544 -10.022105 1.054425 16.066744 8.357761 -1.9511626 11.816511 1.222022 -17.161266 4.7900085 -0.8465115 -10.942994 0.94896567 -2.9588182 -1.9932529 -1.768724 -0.8870272 14.417729 -2.6493337 -5.075082 2.1640978 -3.5460727 4.6113577 6.9456754 5.2745647 6.1949415 0.8431392 3.797711 1.0003595 -2.1811712 -0.28480318 1.6047215 0.59449005 -12.630135 3.9895499 -4.5850406 6.777907 -7.112385 4.2666373 5.061294 6.764657 -3.8008194 5.9711647 5.842854 -2.00311 7.6828938 -9.469638 -2.367299 -4.460278 -3.4577873 -1.1272138 -3.7816393 -4.8166647 7.272857 -1.3823414 -4.8151326 5.2905164 5.3780937 -0.43743926 4.3895082 2.0039802 -3.3199759 -2.6548789 0.8460909 -0.8517021 -3.7587118 -7.598164 13.805432 10.924696 11.976808 -0.3480118 -5.715776 -1.6216483 3.240975 1.0108111 -3.0236166 -4.0847607 -6.5540757 12.264545 -4.0816984 -1.9234862 -4.193222 -0.08276771 -1.7969501 2.4503775 5.170271 3.0369484 3.45555 -4.2220664 -1.5919329 1.1987593 -13.143322 -9.9398365 -2.4952047 4.7783422 4.5547686 0.3352877 -8.196992 2.4011145 -0.66405064 -6.2901955 0.22699831 -3.8973851 -3.3214257 8.4517765 -2.5668228 0.03704863 -2.7354882 3.2222884 9.522827 5.6052604 0.39904296 -3.845471 -1.1431035 9.999646 -11.021944 9.865645 3.0393631 -6.913591 4.0455613 2.0114374 0.51162964 -10.792194 2.0348563 13.067975 6.572711 -0.5255224 -2.1785297 6.3257747 11.692642 -4.711162 -3.3104792 -4.5802217 4.212304 8.157423 -8.670248 -5.6670136 1.1776588 -6.807685 -2.0635326 6.2030425 -2.6353471 -18.601822 4.2427464 -1.4996567 2.9563458 6.7999425 1.6244485 1.8943585 -7.736421 -5.106886 3.8554099 -1.4347781 -3.648891 8.250081 -3.1176913 12.792914 8.263972 -6.0808363 -7.219891 1.1435039 6.424165 5.126214 -4.0211616 -0.28216147 -1.6761627 2.8156605 3.1642692 -3.6416998 2.827988 2.4245093 -2.6476686 -10.4002285 -5.7991805 4.5369 -4.61963 -11.133512 6.2724075 0.9976207 2.3767684 3.5923858 -0.20012212 1.7298179 0.13351548 -2.3720286 -0.6113792 6.0410633 -6.86077 0.54920846 -0.36630508 3.2948122 -5.6188555 3.1205165 5.9699864 0.1321537 1.0069165 1.7768664 -2.8415246 6.6617002 2.9448807 -3.026606 7.3547845 -0.50929815 -4.917534 4.521545 -2.151279 0.98982 5.2017803 0.4592078 -0.99910307 4.4165034 -7.847687 -5.322107 1.1104816 -4.758333 -3.2713304 7.619282 -3.9611986 3.379469 -3.9489799 5.059838 9.401584 2.379843 -3.2582338 -1.43849 0.19362 -2.796945 -0.94234836 -2.0428157 -6.0660653 -1.261649 -4.973971 -6.2967644 0.2118309 1.4960383 -2.1018088 2.5500674 1.3541265 -3.1129558 0.10236536 0.16140336 5.654527 4.840447 -0.17706162 -3.0833578 -1.9867144 2.4431694 -5.436672 3.148551 -5.0321565 -2.2062073 -7.952045 -5.151327 3.596534 -6.6858506 -0.043735586 1.0171673 3.0877283 1.5599793 3.2423599 6.052841 -5.6869707 0.59271467 13.482537 8.846117 -2.4199817 6.3665257 10.445908 1.8147435 -2.8033476 -15.704405 -5.3595757 -8.978541 8.630843 7.590793 -6.00242 0.5497877 1.2625868 8.964649 1.9777137 2.702277 1.8161676 11.617365 -1.0629311 -0.027526204 -6.395095 2.0869334 -1.5749148 4.0241113 6.0889783	Integrastatin B is an organic heterotetracyclic compound that is 11,12-dihydro-6H-6,12-epoxydibenzo[b,f]oxocine substituted by hydroxy groups at positions 4, 7 and 8, methoxy groups at positions 3 and 9, methyl groups at positions 6 and 12, an oxo group at position 11 and a formyl group at position 1. It is isolated as a racemate from Ascochyta and exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a polyphenol, an aromatic ether, a cyclic ketone, an aldehyde and a bridged compound.
3082626	5.019326 21.626509 3.1635773 -6.5178866 5.5875683 -27.284906 -2.065902 15.468298 6.3798575 12.708853 13.615371 -15.036986 -1.338564 8.74353 5.427845 -8.102101 8.420856 -1.8929005 -34.549812 16.419643 -20.469446 -19.334673 -19.628744 -16.663057 -16.888197 6.6005116 5.432742 17.516903 -7.4793544 -15.085663 -0.7956016 0.0031630844 4.2029963 17.263712 19.105762 8.708252 4.0480943 18.312807 0.3445753 4.7356057 -13.088522 2.3731027 -5.080326 -7.761573 -20.1043 0.7036084 7.035148 1.1577572 -3.0100443 11.049872 20.073776 -0.1481078 11.552699 12.06303 18.714485 -3.7939785 3.0802798 -0.13182491 -7.8165426 -13.262982 4.4172654 -12.6815195 13.189813 16.904194 -7.107216 -0.47270736 7.1393886 2.249117 5.216119 4.474318 1.5705744 9.534697 -21.608088 9.024466 -1.2289022 1.8461919 -18.946318 8.729905 5.95359 7.423966 -8.958227 -10.653468 -1.1449182 9.2268305 2.4463053 -4.2076283 12.047649 7.9611745 16.527576 -9.856571 -4.6599236 -2.6775856 6.484354 5.2185903 -5.7579436 0.6174953 14.184526 -3.2659552 4.0736537 2.1880646 10.1760025 8.703435 -12.926069 -3.9835112 -0.0012226254 -3.4798355 -1.1297736 0.9353866 6.3724365 21.737816 -18.177288 -5.6218033 -12.071409 -2.264377 13.557606 -3.9767902 -2.6325774 3.000163 12.851098 14.054207 16.22786 -0.32507008 -26.48788 -1.1282288 10.726312 -20.316721 29.15716 16.173996 -5.1215544 19.53957 13.328118 2.5421739 -18.90752 19.444738 27.942087 0.32188147 6.6292253 0.06981821 29.860487 16.152716 -1.9387318 -5.6952324 4.6565213 18.107607 28.647905 -24.31253 -7.340717 25.652569 -23.507118 4.843583 16.293633 -0.17013064 -25.378181 4.426751 -6.4814463 5.9808536 22.131601 21.34301 24.441168 -12.150106 -15.877975 1.2573438 -22.316534 -9.995131 7.4171925 -12.255756 33.129684 11.079998 -16.406069 -2.4852948 6.093413 12.278034 13.422079 -6.4529505 1.0402852 -6.7025576 26.561905 11.691331 -3.012969 -5.3459225 2.3941836 -4.103436 -8.763998 -0.23666644 16.556349 2.5235896 -2.6046154 -4.301052 3.4102626 -0.9959712 17.486984 12.352087 4.298576 -6.2742143 -5.175632 8.249615 4.1804733 -3.0443897 -2.9261744 -3.3834517 -8.822003 -9.651397 12.884851 16.8643 2.3403661 3.0989068 2.8848755 -2.5537076 13.242851 14.427601 6.55942 4.9006824 -0.5719569 3.9654894 2.5553324 12.44234 -7.8884764 7.732791 13.85157 -1.5297394 -4.0909066 -8.068137 -8.418227 10.042125 -17.662745 -10.707597 -6.350701 4.4868283 0.7810719 -1.1394664 0.27781048 12.895121 -8.0347595 -5.1842704 -0.14695978 1.966588 17.701046 -3.6305418 -4.616133 -6.031616 6.064115 0.9002661 -2.0162015 -4.7852445 13.055572 -3.9594486 0.478025 -9.26365 -4.73175 -1.6832358 15.687207 8.392863 4.1198993 1.8178767 -3.3617039 7.951537 5.4910493 -21.082596 -4.645223 -1.6911021 -3.029116 -10.48296 -4.4408655 -2.1697874 5.6524763 -3.3761568 9.92832 2.8662822 9.511665 -8.205879 0.32148317 6.7872405 12.93606 -1.7845232 23.957056 6.208288 -4.1471534 -13.735036 -1.5319343 2.0458963 1.0013871 -5.9549294 -6.5611997 0.9785713 13.371198 -11.40683 -0.7481949 -5.985002 10.3949 -5.7310944 15.800972 -5.766078 16.578558 -7.4833903 0.92868406 -19.03454 -2.7500749 7.711553 9.044094 7.47141	(R)-2-hydroxyglutaryl-CoA is a hydroxyglutaryl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxyglutaric acid. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a (R)-2-hydroxyglutaryl-CoA(5-).
5073	5.607345 10.072295 -4.9877048 -5.396716 -0.9757557 -0.6812973 -12.5283785 6.421862 -3.6581483 4.1967735 7.647774 -10.888179 -2.7887218 18.454304 -0.620468 -3.8660722 10.719911 1.2270654 -8.562436 6.341982 -7.855194 0.22163975 -8.596385 -7.983545 -2.6568055 -0.4193498 1.2981247 11.686192 -3.4255085 -2.2405498 1.4833913 3.5933828 2.632945 7.9405847 4.2535114 1.151642 5.4230113 4.3727164 -2.3439574 -4.6041303 -5.2860837 -0.6977499 6.647183 -3.4739861 -2.9787197 0.018872947 8.99419 -8.044624 -0.06990673 1.1417948 5.7462287 -0.21076596 2.6780953 3.278864 -4.568363 3.04247 -1.8261226 -4.336458 -6.7518873 -1.4838622 3.679532 -3.536311 -2.61847 5.926624 -1.4314743 1.1524173 -1.4367974 2.2602344 0.82984436 2.6524298 -0.5562397 -1.253742 -1.9207797 -3.5381112 -0.78354347 -3.1724908 0.16081725 14.694621 12.479043 8.41746 -2.5558105 -7.7901044 1.8539702 4.678303 2.203793 -5.360715 2.792512 -0.35897085 15.445703 -8.71681 -4.144144 -6.695197 -2.202293 -1.659397 -4.2634726 6.708781 -3.4239583 -1.0399793 -5.666899 4.5816975 -0.79473615 -11.219488 -10.495985 -1.9783278 4.1710253 4.1254663 -0.42888173 -2.7790675 -2.827376 4.354328 -4.7360415 0.69606626 -0.42362309 -2.9920325 11.329577 -9.668719 0.1657168 0.8607714 5.5510097 11.0656 3.2613509 -0.6512239 -9.395276 -0.6234542 7.947621 -8.735777 11.788496 5.6796064 0.2400284 6.7062755 7.484018 1.4150407 -16.06601 5.2914734 15.6988735 3.294482 3.4982758 -0.7966521 5.42171 9.18877 -4.1799808 -1.2079191 1.001528 8.148113 5.797017 -4.4201255 -6.796252 9.1861925 -7.983363 2.4807327 5.184097 -3.1357994 -10.747942 1.460156 -4.043492 -3.8268375 5.986705 4.602118 3.3258216 -7.8198476 -3.5471938 -1.918743 -12.115918 -5.275486 -0.11438524 -9.153279 12.774383 3.3134627 0.14392516 -1.7132107 -3.9343944 -4.5306406 10.237866 -3.6856668 1.3798985 -1.9569627 0.6259128 2.1312168 -4.3097515 4.3433895 8.228893 0.8441255 -4.344502 -1.2413791 7.4751577 -1.6060386 -2.0809846 4.112031 -0.20446092 2.3895798 12.653624 0.3437277 1.2135524 -3.7586546 -5.6514726 -1.556369 -1.3892947 -3.3860614 -0.46591958 2.545027 7.362435 -6.0539107 0.42092338 3.7812736 1.31609 7.73588 1.4029193 -3.290762 5.6519237 7.1766667 0.49603808 5.789219 3.171123 4.976067 8.081059 1.8605905 1.8937417 -2.2913835 -7.4715853 0.5483849 5.665158 -13.586416 -8.355775 -6.355953 -6.683084 -3.8741229 5.6696825 -7.7780023 2.125871 -3.210699 -2.6501284 3.3699913 5.8222766 -3.7358906 0.4437817 3.8327637 -0.37917918 4.2316985 4.8887763 -1.8010691 0.42502093 -12.183744 -10.856739 1.55691 -3.702331 -2.2373238 7.2897077 5.270712 -6.4414425 -0.44266766 7.6394663 5.635983 10.255772 0.6274534 -7.162227 2.6905394 6.807924 -7.6953225 1.2760915 -11.902346 -3.1384764 -2.0374675 -7.3350034 8.529068 -10.535474 -1.1538879 -4.4227624 -1.7427446 3.5784814 7.9877667 1.706659 0.09766269 0.81117743 8.345732 15.070311 -7.8148584 -0.9172794 0.3210349 -5.2450686 -5.083096 -11.52895 -6.8039494 -5.471672 5.3884425 2.9787235 -6.661663 -0.40410322 -3.0656972 5.087433 -0.9812362 0.8715383 -1.2643664 12.357105 -2.8602161 2.2622766 -10.131209 1.9799206 0.7502815 -2.2190251 5.8371954	Risperidone is a member of the class of pyridopyrimidines that is 2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one carrying an additional 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl group at position 2. It has a role as a serotonergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, a second generation antipsychotic, a dopaminergic antagonist, a psychotropic drug and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a pyridopyrimidine, an organofluorine compound, a heteroarylpiperidine and a member of 1,2-benzoxazoles.
72715845	9.019845 20.243736 7.711644 -11.461277 6.241757 -27.098944 -4.3197856 19.61336 3.8143241 14.67958 18.25397 -16.531015 -1.6377034 3.818738 3.6530328 -13.887494 4.3602095 1.4338642 -33.299797 11.52162 -24.333227 -21.60077 -19.670189 -22.797617 -17.040766 12.236226 5.8418775 20.477753 -10.650547 -18.52875 -2.8444726 -6.8285966 2.9892452 18.214565 20.331749 10.7493725 1.9024984 26.303457 -1.0316823 11.450002 -16.000666 -4.441674 -2.9262576 -8.466995 -22.235317 2.0130844 6.833448 0.60958 -5.912734 9.750813 26.398102 0.2982279 16.686298 14.104077 21.437517 -7.9492197 4.2765284 -3.7813334 -8.773304 -12.058253 5.4513664 -15.9859495 8.627051 16.626135 -1.2344445 -0.5296246 8.068084 1.4233131 7.831522 0.71222776 1.8620725 8.205183 -21.726505 8.965207 -4.3514557 1.0934657 -20.093851 7.9365177 6.3401427 7.0588665 -11.622545 -14.8536215 -2.3641708 9.45379 4.4412484 -2.8216655 12.61112 12.017416 18.700525 -10.11272 -3.8933465 3.7267845 8.401947 4.0786223 -8.646306 0.06188643 16.519249 -2.9623022 6.5561213 6.149927 12.3007145 9.713781 -13.256321 -3.2707396 -8.550266 -1.8025868 1.0017068 -3.5867245 10.299583 25.622875 -20.158087 -2.1163185 -16.371414 -1.9480692 16.381268 0.24297099 -1.5414063 0.79182255 15.674992 17.159492 25.122215 -2.6502523 -28.281675 -2.3033102 12.524296 -29.33101 31.592999 20.657959 -0.8715756 22.671791 18.208279 -4.0686164 -19.183577 20.165731 27.358658 1.5210754 10.284539 0.2643605 34.087994 14.628052 -2.9800377 -5.6550736 3.869647 20.46344 31.863586 -29.596897 -6.2094293 30.83962 -24.31304 3.7212508 16.554977 2.1003766 -25.507084 1.0419102 -7.782949 6.8237944 21.782824 24.314123 28.9309 -10.746182 -20.057138 4.477775 -22.161318 -15.101859 12.382558 -13.784721 28.932362 16.138073 -21.517128 3.0533023 8.420963 15.293384 11.255839 -6.4837065 0.94678867 -7.73117 29.784988 12.807145 -3.9779024 -12.873251 4.7411604 -0.49623948 -10.3682165 -2.012391 14.847697 2.419901 -5.8075204 -1.566632 5.3491573 4.868463 17.57132 19.41557 1.1419663 -3.1487067 -10.735399 4.9156175 3.9137414 0.9169476 -0.9439592 -2.5215037 -15.663665 -11.772793 13.312875 20.310844 2.8625984 -0.6739334 4.0591483 -1.258285 13.713333 14.551522 0.28579536 1.9781541 2.2592974 -1.273133 0.90100664 9.179446 -9.607556 4.428667 17.312614 -0.77607906 -3.302 -3.842624 -12.787894 10.068325 -25.25598 -9.440676 -4.824232 1.1557318 -3.6079576 0.8819864 -1.7408937 14.012155 -10.121855 -9.484276 2.6651926 2.277379 24.481594 -5.359743 -3.7479835 -3.2915628 8.892513 -1.312197 -1.5363803 -8.598354 14.736485 -1.3391379 4.576591 -5.904673 -5.5133867 1.8571923 18.391151 7.679784 4.2769146 0.6025843 -2.9431994 7.1751328 9.035975 -22.520605 -7.340557 -7.913265 0.7002452 -12.982881 -1.4048266 -5.3356075 9.029339 -3.4330995 5.0989575 0.62649703 13.396959 -9.21948 -3.8209476 6.2050853 18.411776 3.298293 22.557665 9.618739 -2.181656 -15.791744 1.1891909 1.3283929 -0.868992 -7.0277004 -10.106305 -2.6854708 17.261526 -7.17075 1.2153237 -8.259675 11.020182 -3.5728695 23.511505 2.0812693 16.85559 -6.3466353 5.5364237 -20.508307 0.25678203 8.761184 10.047222 11.142063	3-oxotetradecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of 3-oxotetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxotetradecanedioyl-CoA.
49852386	1.0094764 3.5269675 -2.3479674 1.0453568 -1.6320155 -4.9332733 -3.4331632 0.109179854 -0.06491856 3.2886186 -0.652419 -1.3312923 -0.41960722 1.3096194 0.67321706 0.1741763 1.7792861 0.73185825 -3.3930414 3.2800655 -2.4766908 -4.159654 -2.2013907 -2.149513 -0.78814876 1.2001467 -0.38625804 2.1201878 -0.87724054 -1.6873865 -0.6302127 -0.58139503 1.6061835 4.147391 3.4415324 1.1555105 -1.3738577 1.6561605 -0.6324064 1.6575762 -2.4797444 2.068679 3.8600345 0.09859967 -1.1628946 -0.9247697 0.45439 -0.57669383 -1.9711795 1.4773084 3.6709185 -1.07393 2.2926855 0.4881943 0.6385617 1.8406627 -0.48736966 -0.48552352 -1.5597174 -1.4336542 1.786619 -1.8504794 -1.0317328 2.9955792 -2.7366827 -0.09878214 0.5905852 4.2770004 -0.98957187 -0.075621545 0.82547325 3.9912333 -3.1234446 -2.1357946 0.6003608 -3.01504 -1.3115435 2.5660083 1.4189184 2.645549 -1.261204 -2.8030753 0.68310004 2.525847 1.9873054 -2.978137 0.3539679 -0.6559003 2.7687178 -2.1691842 0.37067562 0.007493697 -0.5877632 2.311629 -2.5004354 0.68244666 -0.73002374 -0.6068406 -2.6679692 -2.2370687 1.2922392 -2.3759632 -3.6520872 -0.36097443 4.059756 -0.8045744 -0.49429032 -1.8141711 -1.8209381 1.3327698 -0.9967451 -1.6153938 -1.0679665 -0.39450014 3.6621256 -2.254821 1.377156 1.0708679 2.5996196 1.733421 1.1029022 -1.2556064 -3.1461148 -1.0079142 2.676431 -3.3856034 6.0003057 1.7931415 -2.0625474 1.8603543 3.094976 2.4344873 -3.2358272 1.8804234 6.2757287 1.1713197 1.9805524 1.846773 2.83783 3.2951956 1.1216134 -1.2221639 -0.07429309 1.9757079 3.9136252 -1.2840917 -1.8373729 3.3271646 -1.8210659 1.0568886 2.142935 -1.2783207 -3.0973635 -0.5940925 -0.67798007 0.45102105 5.130177 0.8777179 1.7276194 -2.3417366 -3.390094 -0.12547682 -2.354718 -0.35493073 0.43551162 -3.082887 6.161169 1.8807706 -3.583132 -1.8609673 -0.63184637 1.3299084 2.8031933 -0.32047987 0.60944104 -0.5601641 1.302993 2.19867 -0.14516985 1.3218982 0.04516919 0.26175225 -3.9819217 -1.5315268 2.4572673 -1.6546776 -2.2656183 -0.32380635 1.2454226 0.07981946 3.6584747 1.455991 1.3715951 0.48782286 -2.1778626 1.1763514 2.9725153 0.25211903 0.054083873 0.6812389 -0.46040356 -3.409333 1.5359555 3.2013514 0.9049031 1.3075193 2.3198974 -1.2516929 1.4757859 2.2976637 1.2913512 1.8579427 0.93681777 0.015675515 1.9561017 0.8794279 -1.6376467 -1.5157164 -0.09279508 -3.083442 0.9422737 -2.7406542 -1.1869301 1.2708696 -2.2303548 -3.0978272 -2.244119 -0.7676845 -1.3738093 -0.6355975 0.765837 2.1632657 0.72707206 -0.7679033 0.22764662 1.3315731 1.8851053 -0.78737 -1.0760812 -2.0814886 -1.6623976 -2.3787224 -2.7511182 1.3171904 -1.50236 -2.912282 0.11737928 0.12772638 -2.409376 -2.745025 3.4389746 1.15859 -1.703734 1.9878864 1.855252 2.1857615 3.541171 -3.6895347 0.4482404 -0.58611465 -2.9748375 -1.7128348 -2.7700026 -0.30845433 -2.1102207 -2.087706 2.410236 0.050471663 1.291847 0.7532009 0.07874714 1.5861897 -0.180257 0.95738 2.0860639 -0.40777048 0.6850985 -0.782867 -1.1147335 -0.2625291 -1.7715194 -0.93017834 1.0447525 0.8233001 1.038247 -3.0566647 -1.3626792 1.0080096 0.7750687 0.42676485 1.0946739 -2.8463545 4.057406 -0.17595324 -0.6092931 -4.5528164 2.2637055 -2.08116 0.08237404 2.1484928	6-amino-5-oxocyclohex-2-ene-1-carboxylic acid is a cyclic ketone consisting of cyclohex-3-en-1-one substituted at position 5 by a carboxy group and position 6 by an amino group. It is a beta-amino acid and a cyclic ketone. It is a tautomer of a 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.
5381	3.466375 7.23276 -3.1814167 -2.5879943 -0.66811514 -4.0605884 -10.092465 1.5604091 -3.468889 5.141953 7.7491055 -5.76488 3.4006884 7.903934 2.7429984 -2.7167978 6.67355 3.575154 -9.14306 3.4511507 -0.90562034 -1.6912853 -1.2969716 -5.067867 -2.8030055 -0.14342055 -2.6935 8.810386 -3.8419065 -9.02765 0.5024478 0.25831184 0.8047174 6.0406613 3.7983453 2.2499173 1.1535652 4.297186 0.09283844 -1.8768389 -3.3365657 3.2894013 5.550582 -5.3675814 -2.6683922 -2.1471598 6.328458 -3.3795002 -1.3933216 -0.62165695 7.144639 -1.5281864 3.8129447 4.3911443 -2.8630295 1.1478184 -1.6261828 -2.9406428 -3.7732196 -1.331822 0.6607275 -3.053972 -2.2666078 8.223922 -1.7176886 0.58671314 0.01969172 -0.0182392 -1.041723 1.9822605 -1.0776856 2.4742358 -4.563421 -1.1900436 -2.5483763 -0.8462024 -4.986816 6.0246367 7.5502768 7.6719275 2.7412612 -3.2120774 0.8925486 6.8429976 -2.3293304 -0.99327075 1.5557991 -2.074487 9.797337 -3.3285744 -1.7678608 -6.30622 -2.6060545 2.060862 1.7504227 3.787281 1.2595053 -0.2577798 -5.4627013 0.7790208 -0.7376247 -7.1742353 -3.551417 -1.0743055 1.352197 2.6168709 -0.19895048 -7.11154 -1.5216495 6.9174685 -3.0281343 -1.1455501 -5.027114 -5.491218 6.2658553 -2.0175707 3.2784214 2.3020883 1.6572484 7.1975145 3.8129168 -3.8207583 -3.3160794 -0.92451364 10.477113 -8.3379965 8.866261 4.172821 2.8714724 5.350831 3.5045063 -1.096898 -9.083635 2.3560731 7.6475277 3.7253778 -1.9083527 -2.8422225 3.713899 6.9347105 -3.61166 0.8326043 2.1554353 1.8487672 6.8120756 -7.979585 -6.3752785 4.664728 -7.3562813 1.9169973 4.404959 -4.349952 -8.102225 2.1257207 0.28405762 -1.6574024 0.9537785 3.2862139 3.774881 -6.4930077 -0.37760526 0.012275048 -6.1569457 -1.4584522 0.81704766 -2.847199 10.0798645 5.218029 -3.3887954 -3.3368292 -0.23580799 1.2289822 5.725241 -1.2527637 2.1411562 -3.9113095 3.9669573 1.3912351 -5.7320385 0.41307694 3.8695514 0.4140122 -4.653566 -2.9222567 4.791081 0.06945458 -8.56803 4.5968127 -1.7655077 0.30108613 11.546741 -0.024708241 -0.5155016 -3.611228 -1.6174514 -3.277187 3.7500932 -0.5707784 1.656196 -1.2435626 3.559645 -5.773558 2.1445825 2.961652 1.2064259 3.4021673 2.0190322 -2.043072 6.1557317 3.0803654 -0.96855867 7.600664 3.313554 0.78406143 7.079304 3.6698337 -1.6923369 2.6886868 2.0267196 -0.110681124 5.983201 -8.350196 -7.2317214 -4.3861237 -7.1490855 -0.1751896 4.703839 -3.236129 1.9929923 -0.9339102 1.3908992 9.192959 1.8619657 -5.1441536 -0.7337401 3.1863062 -1.0456371 0.49404696 0.13692154 -3.5134616 1.9694928 -5.68198 -3.342032 1.1398493 -4.659603 -2.414605 5.4284787 2.7753625 -4.744397 2.3304853 3.1265435 5.6278477 5.030682 -2.2761462 -3.4526443 1.9730445 5.020861 -3.4554744 1.3141901 -8.617411 -2.9076202 -1.1603119 -8.610592 0.748428 -5.2032185 -2.9040174 -0.6984705 1.0856699 3.4807227 1.5289232 1.9734596 -1.8318948 1.8931683 12.225327 10.101502 -5.184545 1.5384333 7.117053 -1.8890828 -2.3827522 -8.860387 -7.2152147 -5.0056677 5.5753403 2.5005527 -1.3654095 1.5595365 -1.9060833 4.312988 0.30807343 5.072699 3.352062 9.245999 -0.8730813 1.31827 -7.11928 1.277483 2.2494738 1.9315225 5.500249	Tazarotene is the ethyl ester of tazarotenic acid. A prodrug for tazarotenic acid, it is used for the treatment of psoriasis, acne, and sun-damaged skin. It has a role as a keratolytic drug, a prodrug and a teratogenic agent. It is a retinoid, a thiochromane, a member of pyridines, an acetylenic compound and an ethyl ester. It derives from a tazarotenic acid.
337359	-0.7806403 4.064914 -3.892426 0.79958206 -1.0181688 -2.5024707 -4.4851575 1.1977865 0.02866894 0.43635657 2.4144146 -4.507822 0.3541117 7.3245625 0.560165 -0.6635024 3.5451536 2.0519354 -5.8096414 3.0250587 -3.4807577 -3.3610818 -1.6610639 -2.2053967 -1.9760622 -0.524679 -1.52891 3.805807 -0.39818692 -3.176108 -0.13768707 -2.2399693 3.148069 5.1166883 1.6537647 2.4171004 1.5768492 1.5998158 -2.0139465 -2.2080472 -1.1089693 1.5846059 3.5848231 -4.5399585 -1.775358 -3.18757 3.6787188 -1.2443806 -1.0535262 0.12644194 4.7013273 -1.2227596 2.559949 3.4972873 -3.670226 1.0549128 -1.3131464 -2.9270387 -2.1720853 -0.2867496 1.282715 0.16826132 -1.931153 3.44357 -1.5760581 -0.21231392 1.6263965 3.170532 -0.39344987 0.46915555 -0.8995716 1.1942701 0.65432066 -2.133626 0.48573673 -2.7759042 -0.9203644 6.8085737 6.667257 5.267207 2.824724 -3.863912 1.6972498 3.2535224 0.030850098 -2.2715483 1.721478 -1.6438533 7.492035 -2.8059204 -2.3048096 -3.6333327 -1.3605758 -0.6207596 -1.6465317 3.6475701 0.20964622 -0.5822345 -5.0091696 0.15211722 -2.1037557 -4.895721 -4.4692793 -1.9695133 4.8083267 2.166397 1.6128505 -3.15378 -1.0800627 3.9211304 -2.3701189 -1.9780811 -1.0136558 -1.4345213 5.304325 -2.0068278 1.126118 -1.3962196 1.7690423 4.5650506 1.6834896 -1.5792704 -6.78323 -1.7228467 6.0959187 -5.4227653 6.0331793 3.1514635 1.4456356 3.5964694 3.4828486 -1.3797299 -6.6591916 0.78244346 8.644826 3.206553 1.9818605 -1.2845345 1.814328 5.4188957 -0.5532125 -0.25883007 1.092816 3.7785177 4.2967067 -2.1350417 -3.5946636 2.6064415 -3.2900891 -0.1431297 2.3016858 -1.2811774 -9.017874 0.9703775 -0.39177746 -1.9686205 5.574674 0.45791602 0.12689207 -5.1549654 0.2371891 -0.16831708 -5.0074487 -0.6224254 1.5593958 -3.6009235 7.606509 1.6520938 -3.4538372 -3.5595958 -1.8526282 0.003414357 5.4915156 -2.6339567 1.9429095 -3.0879993 2.1873326 1.8455136 -1.6624634 4.2817287 2.114447 0.022983387 -4.6536684 -2.0803983 4.735751 -1.3517778 -4.635013 3.899726 1.7076454 0.36473897 7.748921 0.79165685 0.20001847 -2.517233 -2.282812 -0.83371156 5.793935 -1.383719 -0.8495368 0.63831365 1.1164066 -4.2559986 1.9898977 3.879056 1.2747277 2.6442196 1.0583196 -3.7554014 3.139321 2.5356572 1.1141323 4.8778462 2.3380668 -0.8747046 6.998198 0.32578284 -1.1567208 0.5930655 -3.4912007 0.021226794 4.9176893 -8.481259 -4.9086933 -3.7360752 -5.0905466 -3.3800695 2.8502126 -2.9534628 1.6962068 -2.715546 1.2806765 5.692852 4.091674 -1.4964706 -0.60184133 0.75858474 -0.49935713 2.992111 1.0915824 -2.7292087 1.1573188 -6.3963203 -6.40257 3.3285742 -1.6300253 -4.134537 4.416278 2.5348558 -4.4055033 -0.7520666 5.5479913 4.019294 2.6300926 0.7150804 -3.6529417 1.6186204 3.3594089 -3.6818423 0.5002507 -5.4481363 -2.2962568 -2.2519417 -5.49478 3.7515163 -6.7082233 -2.4100368 -0.74635243 -0.5389694 1.5997028 1.8743457 2.7353086 -1.0300146 -0.7330054 6.3408203 7.2105737 -3.580214 2.1550233 4.3713574 -2.136224 -3.335322 -7.7112956 -4.561897 -4.491822 5.546674 3.8167312 -3.548336 -2.5899866 -0.09886012 4.4323125 0.11986823 0.75220895 -0.038578376 7.873191 -1.434695 1.9587018 -5.118739 2.1849785 -1.6106219 0.92397904 4.6478987	Sorbinil is an azaspiro compound having a monofluoro-substituted chromane skeleton spiro-linked to an imidazolidinedione ring. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and an antioxidant. It is an imidazolidinone, a member of chromanes, an oxaspiro compound, an azaspiro compound and an organofluorine compound.
25201108	2.4363394 12.152123 1.6235591 0.36632532 2.126086 -19.599289 0.06940265 6.744515 11.793813 3.9262471 5.44979 -7.528226 -6.991603 12.044783 2.8543165 -3.1018713 3.8111742 -1.8204916 -21.921305 11.507779 -11.179342 -12.881051 -12.964527 -4.867027 -10.340611 1.6945143 -1.2332052 8.720332 -1.4100268 -7.5576653 0.66634315 -2.1878057 3.636212 8.60225 17.193724 1.1374743 0.8380754 8.250087 -1.8715879 -2.4988394 -10.12922 3.835094 -1.2000153 -3.3385842 -6.8355656 0.51863956 4.5191774 2.405493 -2.1102302 9.487296 14.447993 -4.707377 8.464969 3.7196903 12.1122875 -3.9409876 -4.16626 0.14013007 -8.722188 -2.3272877 3.7814522 -5.540904 2.2331471 6.5478845 -4.517436 0.5803127 3.591301 4.173135 3.9557683 -5.90206 1.7655421 5.062639 -10.108195 4.449193 -0.083025575 -3.2105205 -16.190084 10.506596 2.3785756 4.096256 -5.93452 -10.150204 -1.1951041 1.9138119 -0.8926572 -2.8119612 11.88943 4.8137364 8.616419 -5.521671 -1.2097076 -1.6852779 1.7032481 1.2114893 -8.003859 -0.7023683 9.400331 -0.7884476 2.5339506 -3.1080492 6.540876 2.4020615 -13.700063 -1.7097813 7.7601895 -0.15869184 2.5911617 -3.1598434 2.6197097 9.353179 -9.802962 -1.6218085 -0.10786453 -0.34578842 17.652185 -4.118882 -2.0327377 -1.1396265 12.5577755 6.4725337 12.651981 -0.13614602 -18.276323 -3.3200617 8.424596 -18.126226 18.200876 10.863841 -5.0965285 11.161664 3.1898532 3.5051947 -13.412072 12.288333 21.74198 3.7386572 11.5055895 -1.194907 13.821845 14.104098 -0.26406503 -2.75073 3.1255922 6.533845 20.938688 -5.4300957 -2.3915555 18.811296 -12.384256 1.0781931 11.286696 4.336552 -16.818121 -1.9346925 0.01755938 5.7650266 16.730066 10.312342 13.54151 -6.2562494 -11.511699 1.601311 -14.299148 -3.0223424 5.4273005 -8.616362 24.648827 6.333673 -13.074038 -2.2566433 7.9203825 9.388883 8.757437 -6.26471 -1.4662292 -2.8331058 13.518182 7.058472 4.439061 2.4581146 -6.9417877 2.2782907 -8.710467 -2.418772 3.459673 -5.2157393 2.596754 -5.7909684 2.7144551 -4.002675 8.8551855 7.0689487 3.1134396 2.9690866 -5.7788258 6.353045 3.4810557 -2.7645922 -3.6318734 0.7579996 -5.056496 -5.713712 6.934535 13.124052 8.10943 4.528883 0.33647922 -2.321987 5.073717 9.871525 2.844107 -1.9392483 -5.9697237 1.4346623 -4.6507998 5.9674916 0.61105555 3.4145782 5.7265525 -5.1602755 -3.1598115 -8.998759 -3.5530517 4.523062 -5.2368 -11.018738 -7.1656203 -2.5966268 1.8702682 -1.9919648 0.1980213 5.665606 2.232195 3.335205 -2.8620727 -2.2317908 10.975757 -1.0989566 -7.08194 -4.0641246 1.5806026 -6.0900087 -5.2015615 -3.5786102 9.051035 -0.61218387 2.076574 -3.5873587 -2.1976094 -2.3721445 6.3926544 4.747221 -0.19395882 4.2056365 3.4222634 10.066614 -0.28231785 -16.431208 -4.5916333 2.4771512 -4.437655 -2.5111418 0.078522466 -1.138345 1.612104 -5.0219445 3.1368806 2.4404538 5.6389503 -0.4264976 1.7849826 2.4699209 3.943949 -2.621132 15.907294 9.980717 3.0131583 -9.578253 1.7340107 5.390415 2.9041197 -8.44274 -5.8550663 1.1799152 8.534811 -10.417351 -4.876968 -7.7849364 8.402489 1.284994 3.1585524 -4.399531 15.7301 -5.691479 3.6442966 -11.05738 -5.492148 -2.1742406 4.7588515 5.9417677	UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-4-amino-4-deoxy-beta-L-arabinopyranose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of an UDP-4-amino-4-deoxy-beta-L-arabinopyranose.
146014768	1.9301748 11.829969 -4.350369 -6.6179285 2.5532508 -13.492947 -16.97616 3.2237632 -6.6312017 3.7468388 11.0329275 -9.376014 -0.69070166 13.458277 4.49371 -0.0044419765 10.779353 0.53684217 -12.421484 13.970059 -12.506352 -2.935053 -3.3147852 -14.875035 -1.4906659 0.32650715 -0.17623264 13.172726 -0.98045206 -2.6660147 0.5493954 3.6393056 6.926163 7.6089644 1.6048398 4.7155657 6.5249557 4.3568645 -1.1043503 -2.6034188 -8.570428 5.451286 6.3878527 -6.5761757 3.470749 -7.6004586 13.25028 -11.376459 -1.4493054 5.1370454 12.306639 0.17234343 6.515484 4.1995254 -3.2593255 3.0027113 -3.2016575 -6.4157186 -10.61462 0.8514685 1.0341828 0.80496114 -6.4605727 4.354514 -1.5821999 2.879911 -0.8525695 -0.13755251 -1.412997 6.315474 -0.31595328 5.853641 -1.3091012 0.15344477 -4.770233 -5.9462786 -7.1953297 13.966469 17.916828 11.752522 3.6125028 -8.571507 0.91132504 1.9697978 2.179228 -8.61842 0.39436975 -3.4764664 20.801445 -7.3747354 -5.925995 -15.790599 -3.9206157 2.3535964 1.4431413 2.9344175 -0.22764069 -5.783949 -12.488745 2.4635065 1.1039011 -14.393279 -11.811255 -5.409363 9.605368 5.130897 -4.678869 -9.703713 -2.565904 9.500875 -6.9983606 -3.1804957 -0.7990818 -2.2431998 12.868794 -14.646724 3.42235 4.007249 4.097977 10.724878 6.3445454 -5.3964024 -8.438762 -3.0545483 17.006676 -13.117876 14.67056 10.410985 -4.0088553 2.6832721 9.962831 1.7967336 -19.441408 7.1855783 17.428576 10.789705 -1.3755199 -8.514814 3.441355 10.152194 -4.83561 -1.861551 2.106555 8.406432 13.707161 -15.348655 -5.780757 5.889963 -10.941426 6.397531 12.909597 -8.052475 -15.547028 2.0508869 -3.656169 -1.6072274 11.621994 2.3672519 1.2776145 -13.615811 -6.0937896 -4.6416845 -9.803302 -2.7490199 5.5055223 -8.289386 20.38314 3.4892793 -5.6607175 -5.3229666 -4.720159 -6.7132277 15.456378 -3.7851036 9.0557785 -7.6619315 5.1173406 3.6956158 -9.354147 5.414316 13.722864 2.8685489 -10.403678 -3.9034212 10.732439 -1.5864837 -12.313442 3.8472261 -0.52538973 3.3469396 16.860584 -4.4508395 1.1844856 -4.457012 -10.015812 -4.773936 7.53112 -2.4058127 -0.83635235 2.410799 7.857817 -13.709773 3.9981542 4.2785296 1.486319 6.234483 -3.3590577 -0.8606124 7.3852115 8.276871 -4.5012307 12.7270355 3.1391077 3.0968828 14.933146 5.7514772 -5.515894 -0.32472935 -7.302819 -4.4919577 12.413727 -15.840079 -15.567836 -6.7586904 -10.825373 -1.1167005 12.2775135 -5.0707893 4.397178 -3.5402029 1.1489757 16.755293 7.1964397 -8.195502 -4.0877795 4.482051 -3.8262682 5.8464994 2.9568496 -0.33735144 1.959907 -12.25945 -9.3130045 6.6915035 -4.4609046 -7.4068303 10.802153 4.954613 -11.328634 2.493641 4.847279 13.687505 12.196676 -1.6571735 -10.703915 2.2866778 10.452556 -12.329619 6.32424 -12.691321 -8.560263 -3.211057 -9.338807 6.7212934 -19.375292 -5.862845 -5.0246973 0.6870628 3.4615982 6.7744627 5.0962567 -1.2331357 1.731288 16.799837 24.089085 -11.789694 3.435192 4.7154913 -2.1722658 -2.4184089 -17.521078 -14.026198 -10.276742 12.822852 5.0666404 -9.343145 2.2414453 -5.2567086 9.799898 -1.6802385 2.5628493 0.0113746 18.22102 -4.6037445 5.0080037 -14.153365 3.719545 0.20348041 2.8165352 10.972277	3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide(2+) is an ammonium ion derivative that is the conjugate acid of 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide, obtained by the protonation of the two pyrrolidine moieties. It is the major microspecies at pH 7.3. It is a conjugate acid of a 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide.
21628410	5.4089065 8.097784 -5.172241 -2.4826427 -7.122564 -9.057077 -9.642068 -1.6182551 2.9969811 10.479215 7.7334986 -7.2977104 -1.3676944 15.536607 2.6268673 0.21363951 10.662829 -2.1597114 -13.873394 7.990126 -9.489364 -11.336936 -11.722947 -0.44987884 -10.2464 1.3962634 0.25320196 19.51167 0.3290522 -7.3364277 2.380848 -0.63866043 -1.8594984 6.8273973 12.581992 -0.030453682 -0.95708746 5.686834 -6.0506973 -1.1183096 -5.491135 5.2314672 11.483759 -4.9223495 -0.493809 -7.9247746 4.295319 -3.3856587 -2.782386 7.5288825 10.304969 -4.868201 6.748391 -0.061480552 2.7900562 5.9247117 1.0756061 4.2999496 -3.400003 0.05224912 7.37824 -7.489947 -4.4381714 10.220139 -3.9112623 -0.8647735 5.930777 6.4122143 4.486009 -2.7493935 -5.582303 2.9018188 -7.3788133 -0.22244124 5.407277 -7.5488367 -4.3642564 13.548369 5.9798727 7.8116965 -4.215171 -3.2420943 0.18810852 9.272425 4.014331 -11.16167 7.333019 -4.778952 18.192055 -7.9742165 3.8668776 -2.7291636 -2.8795063 1.4130028 -4.9219503 7.661096 0.08486208 1.0565728 -3.9205267 -2.6994185 0.35899985 -11.445758 -12.463678 -0.32081246 7.2451534 4.096244 -6.5955925 -10.272914 -8.248537 9.889484 -10.290275 -0.2710803 3.5263712 -0.07557954 10.540087 -5.253561 -0.74026763 -0.3441312 7.0070825 8.029517 3.1663785 2.0017624 -5.9715724 -3.4950404 9.188585 -14.710151 13.274035 7.5568323 -4.948213 12.354904 8.415695 2.7689972 -12.908371 3.1219883 13.248507 4.3381953 8.405845 6.0172906 9.510881 9.9934635 -6.117993 -0.18834594 -1.4404948 6.065117 2.2345593 -7.5527015 -6.0106564 5.9838357 -5.5047607 -1.1394639 -2.4324346 -3.7271748 -11.422987 3.5755045 4.007722 -3.9270988 9.218137 5.157552 6.258653 -5.0213842 -8.245754 2.457867 -9.001657 -6.5882945 -8.801951 -4.762164 12.156316 2.9147217 -9.170062 -3.360583 -0.12910347 5.991173 3.7704763 2.1147301 -3.1936967 -5.696313 1.4637333 10.453721 -4.046586 3.4825227 -1.124514 8.555368 -10.433407 -2.1789372 6.0147014 -0.611252 -3.5642653 4.578617 3.744647 4.1122317 7.6597586 7.8506885 6.607529 -5.653023 2.571261 0.52135944 9.874832 1.4845136 2.341 5.371939 2.2082741 -3.5881457 5.2107954 10.154432 5.5315266 8.268445 3.6230798 -2.0666404 2.2635581 6.784912 -0.37832963 -0.9808034 -3.1733696 -7.406974 2.6902301 4.240712 0.16430065 -4.115504 -2.8013532 1.5931345 5.873556 -10.169522 -5.6178694 1.4532293 -0.22457872 -7.0935225 -1.5952046 0.7875862 -0.16618077 4.707939 0.6504221 1.201227 7.5952954 -3.6998587 2.8582394 3.3533626 4.312723 1.1111262 -0.45921317 -10.122205 -7.5014825 -3.1666424 -6.234197 3.611231 -5.462798 -3.2083921 1.1668562 5.488217 -4.0304103 -8.103473 5.495603 2.8457139 -1.6590623 5.219241 -1.6435292 7.1029677 6.0584645 -3.159853 1.8045489 2.5382671 -6.908939 1.602697 -6.1004786 0.8610713 -8.405948 -4.160909 -0.25484362 -4.2208986 4.2917504 0.042651795 -1.0260868 -3.378823 -6.0349417 6.922596 11.003068 -3.409961 -1.4330573 -1.4339045 -1.1656454 -7.003406 -12.984932 -4.7078233 -0.5581185 6.063262 3.50019 -8.523642 -13.238246 -1.4240884 10.723785 4.5593586 0.7153194 -1.7766278 16.891226 -2.242616 -2.6557474 -13.647441 3.6503136 -4.966818 -0.6008639 8.342	Minabeolide 5 is a withanolide that is (22R,25S)-22,26-epoxycholesta-1,4-dien-26-one substituted by an oxo group at position 3 and an acetoxy group at position 18. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a delta-lactone, a cholestanoid, an organic heterotetracyclic compound, a withanolide, an enone and an acetate ester.
91852343	-0.25206864 9.745864 3.3845658 0.8707953 1.3290076 -19.526993 2.8960075 1.4606057 11.404373 4.2845135 0.42326927 -5.9649262 -8.215974 8.208578 4.256306 -2.2265546 5.0726733 -6.077639 -23.132154 11.430931 -6.097314 -13.736958 -11.294633 -4.2864747 -10.143203 2.8764443 1.1968364 5.6826487 0.9906808 -4.9932723 0.951193 0.037412435 3.6206968 8.021617 16.308716 0.16462639 -3.174002 9.138667 1.4697137 -1.0459715 -11.214582 3.9279006 -2.7692127 -0.16299587 -4.7732506 1.2951092 0.7475959 4.665252 -1.2717118 16.148525 7.517293 -2.602794 8.582611 1.6165593 14.132028 -0.31486875 -3.9672415 6.985854 -4.80371 -3.0952148 4.288921 -7.4463367 2.071508 7.4055724 -4.807934 -0.10272165 2.671553 3.777448 -0.009105297 -6.3578587 0.8956232 5.061664 -8.999903 5.2170334 1.8337499 -4.353579 -14.396463 10.666795 -1.3227398 1.8880928 -5.6693387 -6.920438 -4.4009113 1.4920684 2.2192266 -1.0345029 10.222778 2.551961 7.0444717 -3.6381774 -1.3738185 -1.382779 0.6187235 1.3545945 -1.669371 -3.8026946 9.951851 1.8684933 1.6244779 -3.1428666 8.970759 1.1293945 -13.073317 -0.84288055 7.451553 2.571526 0.9581701 2.20597 3.2313526 4.3458633 -7.0464034 4.355325 3.8651288 -1.8999531 13.133113 -7.949749 -4.1091967 2.6235113 9.509977 6.7307005 9.413334 2.537888 -14.106568 -2.6703682 4.7064033 -16.445995 14.132644 7.9954453 -10.563285 8.0850725 0.59261084 4.115983 -10.351215 13.57191 20.869268 3.5164344 7.7819157 -2.5584867 13.420128 12.064828 -5.954726 0.6110181 3.2917798 3.8441024 20.177237 -6.3790393 -7.220185 15.063756 -11.985569 3.1733675 10.38277 3.415678 -10.7639675 2.1511679 -1.037246 7.0862284 17.099222 9.913649 17.139322 -4.6927195 -14.859704 1.6776912 -9.341467 -0.42110145 4.8609533 -3.4072328 26.238354 5.562827 -9.255646 -1.1169096 7.819654 10.652167 8.371396 -3.0467768 -2.9747808 1.1194845 12.119845 9.443849 -0.21968597 0.63714033 -9.716331 1.604424 -8.968169 -0.7736295 2.6108007 -3.0491173 5.052494 -8.334673 2.2587748 -2.318284 6.0858245 6.0285144 2.9456584 4.6061616 0.34869835 8.134177 2.3092382 0.48498768 -0.8217452 0.96160084 -0.84238017 -1.9601076 6.6359034 11.072444 6.0024943 0.48224366 -2.5634327 0.62275916 1.2303799 9.005516 3.0711062 -1.3749901 -7.4384623 -2.7866664 -4.7723355 6.81293 -2.1386092 2.328705 6.770316 -5.992497 -3.966215 -3.306841 0.021788225 9.001073 -3.2286825 -10.348432 -8.830266 1.8182147 4.284642 1.9909816 1.0748428 3.2184932 2.1724582 3.3044508 -3.7122362 -0.0054017156 11.048621 -1.4657073 -11.000515 -5.543327 -3.7252586 -1.9415362 -1.5780127 -1.027593 9.076563 1.7970259 -0.12749621 -6.719157 -0.82604533 -2.3868265 3.0135307 2.8968284 -5.687425 4.8896804 6.178379 8.641407 -1.0560619 -14.359764 -6.486771 3.9026387 -7.0915985 -5.0098743 2.3648887 -0.1221782 2.6991343 -4.1172004 7.438664 2.4572163 6.7499504 -1.7140838 0.9469998 2.2498271 1.8134967 -2.711548 14.193451 14.163414 -1.2377641 -8.857033 5.4620037 5.24541 3.2526712 -4.8363066 -0.693782 -0.62541413 8.068534 -9.352723 -3.974393 -4.85587 10.026381 2.450451 2.8986998 -6.367837 14.383748 -1.479438 3.5814357 -11.394815 -3.0529037 -2.0976963 7.5743427 4.5895286	Alpha-D-Manp6P-(1->2)-D-Manp is a disaccharide phosphate consisting of 6-O-phosphono-alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-Manp-(1->2)-D-Manp and an alpha-D-mannose 6-phosphate.
11966119	5.5708737 20.543795 3.9157653 -5.5271897 5.2795405 -23.100695 -2.8885856 14.9974 5.428339 14.193786 14.476147 -12.311166 -0.27797574 10.212858 6.0832677 -7.0599904 9.836183 -2.129537 -31.876091 15.282972 -19.251635 -16.802116 -20.160051 -15.087108 -16.867216 5.117898 4.449052 17.448055 -6.904956 -13.166522 -0.5977125 0.4024859 3.1779459 15.433688 19.35887 6.9692903 4.3432946 18.341 0.3825276 2.5707402 -12.316088 1.1015403 -4.4047294 -6.8016615 -17.554749 -0.6935419 7.5773134 -0.661336 -3.0672677 9.691968 19.925236 -1.2964184 12.051151 11.340354 17.809044 -3.2922373 2.0200887 0.8451693 -8.115711 -12.572808 4.7960215 -10.9949465 10.501096 17.22722 -5.7360196 -0.7110415 5.882727 1.3768531 6.1381664 3.5963697 1.5527058 8.245973 -20.253511 8.842266 -0.38236207 2.837999 -19.115183 9.777359 5.9863977 7.2144656 -8.146128 -9.23031 -0.59655225 9.145214 2.2085493 -2.687761 10.98627 6.095162 15.37079 -9.960078 -5.568686 -1.1908181 7.2292075 4.9491196 -6.3378177 -1.0935429 14.226403 -3.833064 5.104163 2.4146485 10.551603 8.152456 -11.979712 -2.040455 -1.2988449 -2.9730575 1.4308496 -0.60031223 7.446813 20.888756 -16.845201 -5.4158344 -12.213612 -2.56919 11.922699 -3.0998156 -4.0093513 1.0593963 12.949779 12.916732 15.654007 -1.3794715 -24.357752 -0.8583771 11.207005 -20.268278 27.10824 13.044717 -4.700099 19.226557 11.49034 0.26717174 -18.397852 19.102737 26.314074 0.16654533 7.2567315 -0.2309539 26.664673 16.707373 -1.1390209 -5.65111 5.0041437 16.566631 26.921577 -21.628796 -6.9322653 25.909344 -24.208612 4.5855436 15.297946 0.36136067 -23.78622 4.6914096 -5.925475 5.301508 18.4554 21.298397 23.828444 -12.295975 -13.516838 1.7082268 -21.624666 -9.182409 7.2669697 -10.576365 29.59229 11.270302 -14.73733 -2.587257 5.718682 10.5416765 12.065707 -7.7853837 2.010514 -6.2485213 24.492302 8.481521 -0.598583 -1.7755193 2.1777954 -3.0041492 -5.8452716 -1.6710039 16.300758 0.81930804 -3.5162144 -5.2550983 2.3731377 -2.7674525 17.050928 10.685904 3.9370148 -5.2651877 -4.9675803 8.886564 4.0464664 -3.971707 -2.000857 -1.9143088 -8.143516 -10.721629 13.025872 15.6275425 1.797004 2.9982324 2.5477662 -4.8143826 11.713432 13.132124 5.0701265 5.7684765 0.04234148 3.5700016 2.0900455 11.716357 -5.2313194 7.1909857 12.793508 -0.9250347 -3.2766838 -7.2519946 -7.6222763 9.027188 -16.435717 -9.327618 -5.9459877 1.9171165 1.4120235 -2.6815562 -0.23336214 11.392453 -5.211727 -5.87774 -0.32069278 1.7935894 17.300692 -4.115113 -3.8999043 -6.1172004 6.539428 0.50742745 -0.70331144 -5.974837 11.394048 -2.5201287 0.7680036 -9.329467 -3.8309119 -1.4281027 13.967008 8.944658 5.4296694 0.10659979 -1.5341728 7.9116898 4.9281416 -20.902985 -5.2125454 -2.9807897 -3.288218 -8.928883 -5.362394 -4.019932 4.488692 -3.8289669 10.108152 3.4222836 8.74998 -5.976087 -1.1816503 6.499724 12.82324 -2.021915 21.474627 4.4963937 -2.7102556 -11.023205 -0.14897901 1.2963195 -0.10702121 -6.376559 -8.907594 1.3133932 11.397168 -11.164539 -0.9396264 -7.12316 9.197567 -5.3991046 13.854646 -4.7911735 15.505708 -4.6716533 2.5494857 -16.080776 -2.5039675 8.417491 6.2614045 7.7095346	Vinylacetyl-CoA is the S-vinylacetyl derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a vinylacetyl-CoA(4-).
11865406	2.9761171 5.182024 -1.1387998 0.5465569 -2.6573493 -7.556111 -8.813082 -2.0521512 1.6111618 5.0122147 3.8714163 -3.4091074 0.13596773 10.751076 5.9302607 1.5048543 7.0656133 0.3504814 -6.479796 5.9160194 -2.6245394 -4.5151515 -4.761242 -3.0403104 -2.3252409 0.45043474 -1.0109091 9.65822 -1.6379733 -1.7457954 2.7269218 -2.3968503 2.5291777 4.20343 5.483152 -1.223615 1.8036228 4.7900133 -1.7229756 -2.8678372 -3.429811 1.9102458 6.105207 -4.5273285 4.4159384 -7.1840773 4.0975842 -5.636041 -0.11336796 4.2070923 6.418066 -4.945933 6.341096 0.09186562 1.755407 4.037449 -4.227545 1.4089149 -3.1585445 0.010988176 2.4884787 -4.185778 -5.9042006 8.686729 0.023744084 -2.9144423 -0.8737375 2.4875927 0.028169185 -0.44253302 -1.0625813 1.6636751 -2.5621078 -0.32895726 2.7864149 -2.9780297 -4.267466 10.121388 6.128286 7.067785 0.078818366 -0.9892302 0.26462537 3.063941 0.40893066 -6.273783 1.3433115 -5.7239704 10.308795 -2.4906585 2.0578809 -2.1643872 -1.2814548 0.69729096 -0.792467 3.0249586 -1.5342281 2.26969 -3.6775064 -2.422978 0.7399934 -8.016233 -9.024741 -0.5491868 5.9138546 4.759588 0.4606251 -7.2350383 -1.034282 1.1635145 -1.9975489 0.14533825 0.3883683 -0.88354254 10.499122 -5.1399536 0.16549096 0.5371849 5.4753695 4.79197 3.168066 1.0437502 -3.3876367 -0.89517033 9.15562 -10.826063 9.1067915 2.2897239 -3.8225968 6.0401034 2.8821979 3.2397053 -8.638669 3.1742246 10.612391 4.3710127 1.6046504 0.65770817 2.0732768 7.855055 -4.3758736 -0.42022857 0.5146253 1.5175087 4.881634 -4.1038237 -2.6644135 1.8602962 -5.18263 2.9558012 1.9166868 -2.7773137 -10.314654 2.3057537 0.73396474 0.49766955 5.5966253 0.7682311 3.2772772 -3.7508037 -5.1651535 1.1375446 -3.7245662 -2.675508 1.2602671 -1.5632452 9.004346 5.148834 -5.5067043 -3.4558704 0.21935253 4.4102864 3.2945929 -0.22250983 -0.04484597 -0.6900337 -0.52503353 5.067983 -3.8608358 2.658475 0.5644828 2.4593244 -6.679367 -4.049007 4.36935 -4.084946 -5.9886236 1.8126487 0.51279724 2.5665607 4.3536897 0.6167042 0.0816849 0.9676347 -2.174005 0.30768466 5.5362244 -2.6605697 2.1245308 3.6003957 5.3240056 -5.586412 4.4592724 5.3730483 3.8531606 2.195651 1.4040862 -1.8907113 2.4403393 5.301563 -2.200194 1.9679502 -0.8985772 -4.404212 1.3388401 1.709741 -0.19347498 -0.4171295 -0.1342121 -3.7556024 5.269596 -8.937509 -2.9111812 -0.26524025 -3.4033515 -7.1020546 0.45336035 -2.5476785 3.6671789 0.6842771 5.1610346 4.6524153 5.290213 -1.1201193 0.9079343 1.467756 0.6642142 2.2152712 -4.027425 -3.383414 -2.3634262 -5.972756 -5.2172637 1.1130571 -2.3760703 -2.4036644 0.88103557 1.5028784 -5.1422157 -3.7924373 0.8138338 5.4240537 2.5545883 1.3441036 1.3493359 2.0442424 3.09962 -7.0758815 0.92945504 -0.9767467 -5.624047 0.10759656 -3.724568 -1.0368567 -7.833691 -2.9182901 -0.65643996 -1.3418832 3.2826288 4.4126005 2.6545258 -4.4391294 -2.5929515 8.092228 7.841923 -4.0361457 2.1137342 3.9248345 -1.948554 -2.133959 -10.805609 -4.5008183 -6.627032 4.645309 4.2082405 -6.4831166 -2.1021156 -0.63206166 5.994457 1.8669513 0.1828134 -0.15953365 11.566198 -0.9530582 -0.4082351 -7.9205217 2.0524828 -4.848275 1.8318053 5.0235434	Codeine(1+) is the conjugate acid of codeine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a codeine.
17750123	0.22998367 5.078825 -3.1610458 -4.9998617 0.2274518 -2.008501 -2.7209249 4.4520693 -1.035013 2.3729653 5.171518 -7.6861467 1.5668987 5.934041 0.32441878 -3.8014138 1.4370468 -0.700898 -9.918484 3.346326 -3.7761774 -5.1897583 -2.0243392 -5.229488 -2.907929 2.1518471 1.4935822 5.009525 -2.8926966 -4.257614 1.077341 0.16824745 2.3701596 6.6381264 3.4807649 5.3939004 -0.4861169 4.193621 0.9847179 1.3076687 -0.50447905 -0.17345145 -1.9029236 -3.0530386 -4.8227706 0.21765839 3.2547007 -1.0503559 0.35265055 4.8222914 3.5788434 0.41302118 1.9878448 4.0531964 2.8206031 -0.13743971 -0.07248436 -1.3899893 -1.883299 -2.111174 -0.2485896 -4.0828133 3.2165267 4.2864323 -2.7662802 0.12216235 1.1095816 3.2512183 -1.6784196 2.088129 2.1559298 0.016606778 -6.0848618 -1.0797544 -2.8817327 0.52648973 -3.0152724 3.477958 4.142147 4.9603868 -3.771111 -3.419025 0.870749 3.0054796 0.13003184 -0.7926219 -0.56943697 1.5889645 5.6361885 -3.0506077 -3.5367987 -0.9656963 0.9434807 1.2127374 0.4659123 2.3685508 1.1952294 0.22755805 -1.7967724 2.8956976 1.4553939 -2.5581026 -4.645865 -1.5086814 -0.39298838 -0.64399457 -0.23000014 0.78772765 0.27476612 1.7367915 -4.272968 -0.40054628 -4.937515 -2.5701282 3.4840062 -3.1309662 2.4660761 2.4397302 1.8080915 7.066237 3.9472685 0.27451852 -5.69806 -1.7385883 3.879119 -4.3243365 8.502397 3.493428 -2.3004997 3.1419096 6.0342765 0.4978218 -6.5535445 2.0121293 7.073019 0.26139846 -0.83200085 -0.40458533 9.38303 3.7675629 -2.9370835 -2.4084198 -2.249196 5.35647 5.8036776 -7.321033 -4.2983303 4.953681 -6.902446 1.1608185 3.8909261 -1.0924501 -9.320238 2.4544585 -1.8411448 0.20296174 5.9229784 3.8494914 2.965506 -4.6533465 -3.3819902 -0.21432352 -4.885792 -3.758102 3.8303688 -4.7156157 6.9495807 4.657775 -0.7159098 -0.20935297 -0.4235859 -0.27451494 3.891473 -0.9482985 -0.04908125 -1.0941914 6.697442 3.6677897 -3.5945785 -3.8086689 3.4323785 -2.3514006 -2.5988827 -0.18422264 4.704916 1.3439506 -2.0415502 1.6969228 2.378176 1.7218931 5.575374 3.2265954 -0.8230929 -2.6384954 -2.1435137 0.08762066 -1.9006408 -1.5117419 1.854592 -2.2520664 -1.2106634 -3.9272337 1.7819817 3.3105521 -1.3731816 0.21468666 1.2335985 -0.5183792 6.208409 2.194577 -0.46939984 4.5849 2.4360936 2.28958 2.3608627 2.1896336 -1.4376035 3.277887 1.4235214 -0.8183898 -0.7495518 -3.9980168 -5.290408 2.4552708 -8.570337 -0.41895705 1.9001429 -2.918557 -0.29146594 -0.0479618 -1.064569 4.8575077 -2.3391454 -4.4747286 0.43372276 2.0679193 2.442746 -0.3632446 2.5215743 -0.28941193 1.1975145 -2.8353982 -1.2839956 -1.3333429 1.0534914 -1.0183742 1.8408262 -0.47244927 -1.1140022 1.7690662 2.5730505 2.3862395 2.7442818 1.9187722 -3.291286 -0.6436562 4.0103927 -4.8375216 1.0332737 -2.6343303 0.10398233 -4.1094646 -3.6156476 2.4044304 -0.85213447 2.204362 1.723882 1.5985677 2.3998613 0.74808574 -1.0429068 1.2038603 3.415718 3.5498347 5.8499384 -3.213022 2.409595 0.16256931 1.6126386 -1.5093992 -4.191374 -2.592617 -0.36819026 2.4673138 5.3443418 -2.3554094 1.769051 0.84822637 2.6584523 -1.817649 4.015026 -1.129354 4.022594 -2.6023312 -0.5472949 -5.9227433 1.6547847 2.769012 0.49434927 1.13821	Argpyrimidine is a member of the class of hydroxypyrimidines obtained by cyclocondensation of L-arginine and methylglyoxal; a methyl glyoxal-derived advanced glycation end-product (AGE) in familial amyloidotic polyneuropathy and human cancers. It has a role as an epitope. It is a L-arginine derivative, a hydroxypyrimidine and a non-proteinogenic alpha-amino acid.
10030158	9.794268 11.403583 -0.9332357 -11.389258 -5.815962 -11.366372 -9.10664 3.094441 -8.594884 9.137804 19.402683 -9.547674 10.052971 7.7305202 4.0880647 -7.811904 12.585587 1.0300505 -19.396471 8.585355 -4.4405637 -13.345762 -5.467175 -10.298489 -8.514055 -0.62998784 10.225112 20.016737 -6.9175777 -10.595546 -2.0649707 -3.1700864 -1.3882982 9.932785 16.853159 9.642705 2.1698985 5.6582646 2.295352 4.2253814 -0.06511341 -1.5739413 3.6900628 -5.9871964 -3.0636783 1.2825689 1.9821428 -4.4398937 -4.306215 3.0775337 12.182949 3.1615405 2.5051644 6.647443 -1.2225512 3.1173224 -4.715397 3.7403908 0.30308816 -4.9541183 3.110971 -3.7448065 -2.7409716 10.474138 -1.845281 4.6091037 5.9403906 5.8517065 3.7023406 -6.448932 8.275395 2.7870123 -11.4295845 -0.5798312 -2.675777 -2.840992 -12.124243 13.041878 8.879024 12.946514 -8.287516 -3.201096 -2.3278344 15.534531 3.8974526 -6.583608 -7.078836 -6.6605654 17.442665 -7.33184 2.4997401 0.08795453 1.4913039 4.3020105 -3.4668176 4.3863416 0.29751137 -0.8856228 -7.1070814 3.388312 6.9325514 -8.119772 -11.668242 -3.4619422 2.1798854 5.9132924 -5.092495 -5.4342628 -0.16416596 7.043864 -8.603735 -1.6510291 -9.3992195 -7.016502 4.927789 -4.2375636 -5.6679106 7.8880806 5.6573763 14.763708 9.584871 -3.4614303 4.118702 -1.3731328 11.660731 -17.92297 14.751627 10.460504 -5.705348 9.440777 8.272009 -3.5473087 -14.613147 7.3989873 13.305586 -1.6759069 1.3180712 -0.7935588 15.574857 12.685844 -1.3239522 -0.95398617 0.33162978 7.520394 7.4844985 -18.24871 -11.259623 8.616111 -6.3916864 -4.6853104 -2.8836584 -2.649984 -12.730406 6.9164267 3.8781745 -6.9852414 0.5541421 6.9931364 9.217267 -7.0618873 -11.242052 8.164194 -2.862181 -6.9099793 5.814615 -2.6889408 10.646717 12.903279 -7.879486 -4.328907 -4.129098 15.0691 0.7634088 2.849933 -5.108537 -0.09019253 9.698811 6.049294 -7.017796 -1.4033291 5.5920277 -1.4403558 -13.951525 0.24498112 4.361321 1.1317469 -11.682041 2.8211334 -3.4494655 4.3273544 7.523833 10.050543 6.331483 -5.8185935 3.9032185 5.2630506 15.621705 -2.1666238 6.2370753 3.615756 4.207362 -3.303959 3.3891897 5.3825707 0.0684407 -1.7658161 4.5781965 -5.9187984 7.9917464 -0.011576116 -1.3267857 6.300857 6.193596 -6.5683513 8.582956 -1.8393998 -1.3274009 -6.168056 1.9033844 1.6586467 2.3606663 6.0649076 -8.574908 3.3332791 -9.3483515 4.7688046 -0.46128404 -1.0126559 -1.1457443 3.9568443 2.2325833 5.4280787 3.6090481 -6.3665977 -0.10339682 -2.6276767 -0.54470974 -6.2721825 -6.2463627 -12.754414 -5.7228985 -3.075681 -3.9656053 -4.0658793 -1.5549573 4.322681 -1.7827946 1.1734775 -4.996264 4.029587 5.649663 5.9622397 1.1876587 2.377645 -2.835545 -4.1474957 10.949425 -1.3423278 -1.2145208 -5.294545 -1.3234259 -8.526841 -7.5304546 -1.4644748 -6.1472387 3.7962742 10.803879 2.7528129 7.392436 -2.2160294 -0.09548339 -6.087134 0.32728782 11.541713 0.24241358 2.827694 1.118604 10.194481 3.9843314 -3.8148372 -20.25344 5.061216 -6.00935 6.3157983 5.8269906 0.29278404 -2.744571 0.43178076 11.303074 8.406025 6.1338167 1.3299639 7.9009995 0.31892133 -2.4837394 -9.738161 3.7455227 1.298644 4.1669264 7.5671086	TMC-1C is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E,E)-4,6-dimethyldeca-2,4-dienoyl group. TMC-1C is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is an enone, a cyclic ketone, a polyene antibiotic, an enol, a secondary alcohol, a tertiary alcohol, an enamide and a secondary carboxamide.
25113755	-1.4414095 3.6992352 -1.0202274 -3.071053 2.55674 -10.862269 -5.89046 2.89444 -3.455781 2.772871 10.25384 -8.594897 2.2638764 9.070953 7.834536 -2.3916996 1.9401349 -0.07048849 -11.209429 6.499793 -6.150319 -4.872265 0.60457206 -8.022763 0.3622226 -1.4179753 1.0133845 8.294024 -5.506679 -2.4491456 -1.6782708 -1.2991459 2.4355168 4.1769304 0.978012 4.264279 2.1079323 3.3708632 0.1641663 -1.9885364 -2.039223 1.6812638 1.7906355 -3.767629 0.3451107 -2.002341 8.128622 -4.042776 -0.13875553 5.765494 5.9564385 2.2486997 2.4892328 3.0334716 -2.8698702 1.9340018 -7.7491527 -1.5042624 -1.447287 -1.3211002 -2.265197 -0.21630406 -1.9012897 0.64479065 -1.6009257 0.86745983 -0.08962549 -1.0325975 0.04799497 0.7125022 4.057932 -0.14948624 -0.8400935 1.2440637 -3.840701 -5.004977 -8.3504305 10.657004 7.9762893 8.372614 4.100704 -3.7510026 -0.3203488 -0.20331833 -0.93929076 -1.6665552 -3.3650315 -1.8553903 8.764806 -3.170432 -0.6426709 -7.0016136 -1.1115907 0.72242373 1.3640468 -1.3695277 4.1990914 -1.4717296 -7.675226 2.073685 -1.6949102 -3.8292823 -6.786011 -0.13712779 3.2034602 2.3186023 -1.1632175 -6.1415644 3.2564197 -0.22691157 -6.0664682 -2.7805355 -2.079692 -3.4350033 5.752973 -2.782862 3.0032485 1.9636319 0.4774879 8.432059 4.641848 -1.2361003 -4.4321723 -4.749847 9.337839 -6.9518523 5.296346 5.0926676 -2.099413 1.0029855 2.669577 -0.74702466 -6.1424236 -0.7689712 6.1449633 4.4984426 0.028207406 -6.4342704 2.503766 5.957139 -3.6260161 1.367917 -0.57471865 1.8940878 11.373329 -7.081651 -3.3702705 1.5029004 -4.4169292 0.7980479 8.988426 -5.1963987 -8.588604 0.80965716 -1.6575052 2.8209229 3.0996642 -0.56298923 2.1871994 -6.2132983 -1.5043316 -0.0007156879 -1.9626119 -0.868571 7.8400197 -1.4735827 8.64602 3.6405602 -2.9729128 -4.650437 1.6151319 2.6912947 6.286072 -1.2058425 1.2786485 -1.0155272 6.0147786 0.4891548 -4.435432 1.9688361 4.279351 1.5098271 -8.423604 -2.7939196 3.580961 0.28052253 -5.7959228 0.54628295 -1.6219326 1.0319347 7.455953 0.23240037 2.4293532 1.3307072 -3.826304 -1.382602 7.1467214 -0.6551639 -0.55422854 -1.6120582 1.0943463 -9.160012 4.1118007 2.7581267 0.2902315 0.3846919 -1.1716537 -2.7436368 6.06369 3.207926 -2.5047493 5.7048907 1.542527 -0.5065881 5.1624603 0.8894219 -0.90952 0.28416324 -1.8013712 -4.1414485 0.1902786 -6.275727 -9.126804 -1.5514654 -4.8395076 -1.1309162 4.4671397 0.094065346 1.4392952 -2.2548847 3.136491 11.544721 3.423473 -2.085949 -4.188882 -1.303209 -1.7077502 0.97841334 -2.491562 -2.9400363 0.08000564 -3.696194 -1.2388039 0.14791624 -0.056789905 -0.0176057 2.5976138 -1.6653647 -3.9625459 1.7377057 0.20168027 7.293232 2.4581792 0.3896221 -5.0428643 -1.5139533 3.417456 -4.268306 -0.4601583 -5.6109366 0.16490312 -5.4137254 -4.994609 2.4917388 -7.6696177 -1.5844954 0.530568 1.3805511 0.4440339 4.9394755 1.4389833 -4.0262303 -0.68639034 10.121089 8.545976 -2.0852482 3.683189 5.2711983 3.739453 -1.6109498 -8.275552 -6.020661 -4.521492 8.075672 7.170668 -5.1575327 5.82014 -0.9166402 7.202479 3.1330473 2.2796977 -0.28352118 6.597141 -1.2494087 1.4237844 -4.310448 1.6577001 -1.6829469 3.6789725 3.7122555	Resveratrol-3-O-sulfate is an organic sulfate that is the 3-O-sulfate derivative of trans-resveratrol. It has a role as a xenobiotic metabolite. It is a stilbenol and an organic sulfate. It derives from a trans-resveratrol.
60795	2.7611403 10.557314 -5.8175716 -4.3879833 1.2841102 -4.0466533 -13.237434 2.9602287 -4.2457976 -1.0759958 7.164269 -8.423421 -2.3944275 11.44466 0.36019883 0.7253151 6.9984426 4.639566 -9.858443 6.017143 -8.082319 0.6612135 -4.4006176 -10.554582 -0.3486324 0.71724695 -2.0899355 13.426134 -4.364551 -3.6133482 -0.85175705 -2.6752346 5.5200505 8.006058 1.6862113 4.7836967 2.8694298 5.373236 -3.00774 -2.4540873 -5.878149 -3.4520698 4.454381 -5.8511386 -2.4631097 -3.1651096 7.6273694 -7.9661713 -0.51137567 0.91556215 6.605185 0.4021605 5.5218725 1.2850347 -3.4644089 1.311178 -5.1224394 -4.0976877 -6.368582 -1.6259037 1.7227665 -0.3132457 -3.2118094 5.9756455 0.49484488 1.9358344 -0.9380815 2.2474384 -1.162011 3.796932 1.3598787 3.2552736 0.43317622 -2.1851997 0.092966825 -3.3022406 -0.09911099 12.216994 12.786067 11.266511 -0.19444112 -7.6629295 0.78784317 4.292908 0.79506123 -5.957405 1.6628109 0.26009896 17.03232 -6.578841 -1.0063112 -5.265105 -2.0593739 0.8457354 -4.0453954 6.649283 -6.1355104 -0.0817508 -7.3997693 4.4086914 -0.03511153 -6.605629 -9.667808 -3.038732 3.0321295 2.9902906 0.38036042 -5.3729587 -0.62623024 7.0887837 -2.9210808 -4.5886755 -4.2078037 -1.4377049 11.025993 -5.1927404 0.648473 1.4203453 2.7638056 7.6581807 3.1388888 -3.2738268 -9.568871 0.029199995 9.585933 -10.8386545 10.435435 7.785228 2.5995548 6.0986323 6.710557 -4.3360853 -13.497843 7.4497585 11.498982 5.0326724 1.886936 -0.76257104 3.8855898 5.8649793 -3.4948885 -0.8956382 2.5843382 4.7744117 8.451746 -6.9680696 -6.825975 9.016569 -6.6782193 1.3264 7.5209475 -3.7818174 -9.655533 -0.6155876 -2.9465556 -0.42491347 6.996163 1.686816 2.6187446 -5.65221 -2.7463794 -1.611714 -13.633481 -4.7240667 3.232282 -7.5687337 13.592121 6.381198 -4.693306 -2.9158578 -3.4702468 -0.8313766 8.046467 -4.9953685 3.3410099 -3.8726935 1.753604 0.44551378 -8.144569 1.6200507 7.1553526 2.087818 -6.1253853 -2.9540815 7.071717 -0.4966951 -5.512507 6.704194 -1.798202 3.4999704 11.517249 0.5612955 2.1557236 -2.1300309 -8.875529 -1.6968818 2.3029304 -2.7779186 -0.5746057 0.5020825 4.688524 -9.885873 3.5640562 2.320782 3.7268448 3.5691168 0.6195644 -4.3065743 3.2472088 3.5827708 -2.6292512 5.794192 4.6165295 0.64355165 8.262315 -1.0768137 -1.3086505 -3.1003656 -4.884899 0.044651613 9.302815 -12.033012 -8.226065 -6.999923 -9.749574 -3.7881267 4.850404 -9.061773 1.5202652 -2.7637439 2.1108954 6.0248475 4.7711053 -2.104619 -0.8689909 1.8646289 1.9484477 2.3194287 0.24895087 0.78292936 0.4646057 -12.546117 -6.7422004 1.4276857 -5.048056 -3.0886474 7.1606183 3.4351914 -6.138336 2.7924151 7.3681197 7.729881 8.301229 -2.4422421 -7.8163595 -0.30775213 7.1473823 -6.8347626 0.7565288 -10.231179 -1.8829787 -2.3231082 -6.6093345 4.966125 -8.830885 -4.1480894 -4.754285 -1.6135626 3.3571777 4.8020706 1.3934498 -3.751572 -0.22963038 10.347059 13.532932 -6.00681 -0.72674525 1.7410247 -6.587274 -4.310155 -13.940224 -8.736726 -8.564272 4.7872453 5.274659 -3.1982915 2.3964639 -1.1946114 4.833757 -1.6805474 0.118081264 1.522532 10.8899555 -5.3913283 5.9752073 -6.0680866 3.6862772 0.34903875 -0.88721454 5.2243934	Aripiprazole is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene, an aromatic ether and a delta-lactam. It has a role as a H1-receptor antagonist, a serotonergic agonist, a second generation antipsychotic and a drug metabolite.
259582	0.80909634 8.623254 0.9243376 -5.2013597 0.74346447 -9.609484 -4.742128 4.3375435 -1.4504756 2.430059 8.869604 -7.079474 0.2458403 1.7234834 1.1717522 -1.4711474 -2.1152081 -0.5886174 -7.109947 4.9504623 -7.408438 -6.959523 -1.8689141 -5.906854 -4.0663977 -0.019384675 0.6821108 3.5106733 -2.332806 -4.7898684 -2.3871896 -3.8757093 1.7969731 2.9214575 1.2730863 6.6943073 -0.8792477 6.2026944 1.2019656 4.713825 -3.9122686 -2.1847374 -0.6928971 -0.64279294 -1.6887572 1.9086454 5.9233084 -1.3928865 -4.248054 2.8534257 7.696806 -0.41299844 2.5665379 4.557371 2.5782647 -2.010102 1.9571345 0.32895267 -5.4809494 0.056049027 1.7299823 -0.7460531 2.1130295 -0.039605442 -0.7920743 4.121989 5.0165315 3.5094428 -0.28368476 0.6029555 1.6443987 -1.6312065 -0.14579348 2.0209167 -3.3969333 -3.972402 -2.4044 3.3436823 7.771468 1.2650926 -2.3571584 -7.316869 -2.5576198 1.3508909 3.2589993 -5.23938 -1.4917704 2.734716 4.760518 2.4606216 -0.69010663 -2.235059 -0.9752506 2.4018798 -1.2414203 2.4880593 3.8237984 -3.4851935 -4.3716645 1.069094 -0.7399331 0.91839004 -4.1989884 -2.8665395 -2.7327654 -1.7983348 -0.92641497 -3.187829 4.02783 1.033162 -8.258366 -2.860175 -1.5636969 0.20362969 2.118027 -3.1802678 -4.27078 1.334484 1.6263062 5.538608 4.7620115 -0.45940334 -6.3144913 -7.27997 6.7168274 -3.3700855 6.7309523 7.0220585 -2.9527614 0.88141304 0.26240426 -3.3947752 -5.94332 4.2503996 2.7699225 3.143923 0.23737305 -8.131371 8.316949 1.5537438 1.9185032 -1.4252796 -0.36742517 5.1086764 10.08693 -4.9088254 -0.9502518 8.317059 -2.928709 0.3843336 5.016993 -2.6899498 -6.169834 -1.9020425 1.4834124 1.0265883 5.94188 1.7226593 1.3776895 -0.59632576 -5.3381357 0.13824907 -5.803434 -1.1993213 3.2149482 -4.0862823 8.669057 4.694748 -6.7630157 -4.623608 2.7145646 2.48061 5.540581 -4.669129 4.210205 -1.7852771 11.755082 5.5811024 -5.79991 -0.69552946 3.1745925 -1.6331606 -6.4813395 -0.36508697 1.4646295 2.9115787 -4.760499 3.3374367 1.3484138 0.47869736 6.524118 4.2398925 -0.65234864 -2.9650853 -8.428296 -0.37444675 3.1095908 -0.17953143 -1.1135837 -1.7693549 -4.787332 -5.7614284 4.058027 4.587247 0.23249461 -0.95169604 2.3114073 -1.2465359 4.487133 5.9563293 -2.7962582 5.1990385 -0.6027354 3.4218636 2.6153388 -1.6847886 -2.6912649 0.0036177263 0.2669559 -1.8007342 1.1666061 -2.3400156 -5.6403294 -0.8696113 -3.8105485 -1.2945968 9.465674 -4.0104766 0.98995745 -3.8418455 -0.021679416 7.5671835 0.3510627 -0.54216355 1.3782959 0.8715141 -2.9110854 2.5927224 1.1932036 1.475164 3.016997 -4.5651093 -3.4342904 0.579003 3.0033336 -2.359922 4.8077264 0.16110021 -5.5435805 3.9662719 1.5961268 7.143101 6.06997 -1.8319257 -6.6481085 -4.4391565 5.863401 -5.7081456 1.4226898 -6.04595 2.5572624 -4.5193453 0.7546573 2.7984984 -3.3868113 -1.0519338 1.1744342 3.0451639 4.573419 2.0517561 2.2630649 1.8322716 5.26907 7.3967276 11.348538 -2.474872 5.416905 0.24791008 2.5866344 -0.6227965 -7.5270114 -3.6895652 -2.9798577 3.3862638 6.690652 -2.3551755 1.8342472 -0.5937645 2.6547844 -0.9332574 8.428536 1.250554 4.676775 -5.4627056 5.1826463 -2.1072905 -0.7708431 -0.8987581 3.8828363 2.3597496	N-(2,4-dinitrophenyl)serine is a serine derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is a C-nitro compound, a serine derivative and a non-proteinogenic alpha-amino acid. It contains a hydroxymethyl group. It derives from a serine.
22003434	2.5009584 3.2642362 1.2742085 -1.4907124 -0.44527912 -3.3632808 -0.20630746 2.6744869 -0.23514453 1.9208668 3.526383 -2.156653 -0.5291797 -0.3164647 -0.73826075 -2.3319159 0.6318391 0.350526 -3.084339 1.7199339 -2.8694537 -2.9790032 -2.1052415 -1.2116276 -2.539315 0.23999229 -0.08456597 1.7019074 -1.6985545 -2.636831 -1.1442282 -1.8694886 -0.61898553 1.8719523 2.8075633 1.7726035 0.19936842 3.0257661 -0.008638173 1.5786076 -2.6492584 0.87442875 -0.50873315 -1.9281741 -2.333914 1.5569232 1.4254938 -0.2930556 -1.429958 -0.1453126 4.6510715 -0.8252729 1.9026079 1.7137114 2.6879888 -0.9231434 0.35452425 -1.7662785 -2.6965942 -1.1867058 1.1641712 -2.141901 0.70235586 2.4315557 0.6730197 1.786824 0.977939 -0.3059222 2.0236294 -0.48762023 0.033632323 1.3385564 -3.4537106 0.4149053 -0.37723634 -0.5175348 -3.5325587 0.8651802 0.5810362 0.6367527 -0.77644557 -2.3978004 -1.4834656 -0.12313208 0.28535524 -0.38801515 2.4491978 2.1159768 2.6616344 -0.15670389 -0.24514233 1.1454959 0.47407162 0.2627909 -2.053589 1.409499 3.9815388 -0.73095423 1.8593178 -0.57860565 2.2393134 0.5826311 -1.8906848 -1.0801597 -3.3265507 -0.98396814 -0.071994275 -2.319553 1.3692151 3.5006428 -2.5511293 -1.3489927 -1.5728077 0.56984943 2.3398774 1.8781862 0.19711624 -0.6988925 1.4933891 0.47565982 3.6275244 -0.7937354 -4.3008175 -0.17464264 1.243121 -3.58925 3.8226035 3.578569 1.5111036 2.9282377 2.5481973 0.2537954 -3.1943479 2.9689114 2.8624704 1.0560219 3.2252858 0.29286242 4.2619257 1.6028527 -0.07718906 0.0931257 -1.9520342 1.3248595 3.4180808 -3.9210067 0.29775256 3.6867018 -0.96847886 1.1430644 1.142971 1.2916105 -3.7774131 -1.9099536 0.6288311 1.1228478 2.7276323 2.9483001 3.4731493 -0.7840196 -2.9265869 1.352068 -2.810634 -1.9354993 0.7601165 -2.4648323 3.433356 1.6193086 -4.84079 1.0955442 2.5555778 3.6305585 1.3579485 0.34120482 -0.877972 -0.92911375 4.0077167 2.6409101 2.0804894 -1.8422701 -0.19724762 0.7677566 -2.1533809 -0.32992452 0.26230574 -0.47475886 -0.7005826 0.64787424 0.8298408 0.64508325 1.1930294 4.009631 1.4395978 0.08244791 -1.8810005 -0.9056102 2.8551714 0.7223483 -2.047185 -0.017745316 -4.012661 -1.3761224 1.8957049 3.3143585 0.90751845 0.9497771 0.9130292 1.6774805 2.5231764 3.831836 -1.1143031 -0.8731533 0.24734291 -0.883791 -0.14632547 -0.4512866 -0.92866147 -0.2313442 3.4355986 0.90308636 -1.5216991 0.34975508 -2.2248757 1.9415073 -2.8221855 -1.1651629 -0.018862896 0.52374953 -1.718743 -0.6682606 0.7726258 2.2841954 -0.9417383 -1.113658 0.49063265 0.37743166 3.1934383 -2.2842784 -1.123907 -0.84174937 1.3810289 0.73662055 0.33431438 -1.2011881 2.160348 -0.9026523 0.1343495 1.1024599 0.2679638 0.06312261 1.6049829 -0.1053945 -0.36026388 -1.1280105 0.47098082 0.5357857 0.30134323 -1.4485023 -0.037491664 -0.87975 1.0201838 -0.87095994 0.56191957 -1.2340503 1.9652234 -0.3689689 -0.96432173 -0.59805727 1.2915413 -1.2219507 -0.022928163 0.8916329 3.076409 -0.6576915 2.508028 1.2639325 0.09694138 -3.5385394 0.49634486 0.7837061 0.6838462 -1.5467592 -2.27011 -0.16121724 1.5181681 -0.93454516 1.8963759 -2.2407365 0.021651614 -0.14001176 3.573057 0.58919096 1.5239857 -1.4952254 0.95864415 -2.0029087 -1.1407251 1.1970019 1.3352549 2.5797224	Propanoyl phosphate(2-) is dianion of propanoyl phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a propanoyl phosphate.
71776683	7.1776896 9.078684 0.78042454 -4.103242 -5.76142 -16.524698 -3.378334 1.0849776 6.914526 10.823904 5.0208774 -8.892448 -5.7979546 10.406957 1.9846082 0.05387765 11.417325 -5.6459665 -18.226524 10.246778 -10.851994 -14.84119 -12.591051 -4.793041 -13.986583 5.092565 4.2948985 17.98022 -0.5940608 -8.675733 0.8640532 1.1795785 -0.6156799 11.65366 19.779274 -0.49265543 -3.6492243 8.595857 -4.301029 3.0187318 -11.936469 2.5191646 10.010964 0.50123745 -4.8356686 -1.9075235 2.7108452 2.1502726 -3.3233664 14.604602 9.122933 -5.576255 9.834874 -1.4429964 10.33326 5.975686 -0.8978628 9.864754 -3.0730922 -0.3855302 8.059389 -10.823806 -2.3515172 13.382459 -7.6241274 -1.8899598 4.7244105 6.583044 3.3672185 -9.093008 -4.542416 6.74602 -11.598943 1.6328685 3.0665483 -9.386519 -12.091564 13.358995 3.087853 5.5890403 -7.9982934 -6.838728 -3.9199522 9.548597 4.8332243 -9.239166 8.833205 -1.7803582 14.588494 -6.209508 4.3104753 -1.8000636 -4.061261 4.440457 -4.5639305 3.355281 3.7803903 2.0544739 -3.6184123 -5.3430724 5.736058 -9.151267 -14.840297 0.018105 8.989904 6.7237377 -9.891624 -7.940033 -5.8017473 10.442469 -12.41314 4.5727606 7.9929566 -0.99316573 13.312846 -10.488664 -1.74532 3.0033257 11.550676 10.836932 9.079733 2.9014683 -9.483224 -5.2356596 8.472951 -19.552494 17.548914 8.7982435 -11.328963 10.8575535 4.882968 3.1323276 -15.116954 8.764313 17.889975 3.7258737 9.300859 2.5038443 15.827372 12.787494 -9.475565 1.3103874 2.917671 6.785954 11.102344 -8.13105 -10.140175 12.907151 -10.034272 1.8715808 1.052019 0.45963418 -10.707073 1.9710248 5.134373 0.06837748 15.448957 8.458477 15.43127 -5.75932 -18.307043 2.710474 -9.875746 -5.4458184 -10.350313 -5.3598156 22.231073 7.0643797 -11.612198 -2.7287521 1.943656 9.243102 4.0600433 2.5426428 -4.1094756 -2.6769485 6.4774246 16.049248 -4.1073766 0.60288596 -5.6994915 6.6401424 -12.371782 0.9891057 5.352069 -1.9494752 0.6662885 -5.6827135 4.533051 4.454252 11.787348 11.597851 6.43035 -3.9237506 1.5741088 6.4311533 8.61783 2.7787747 3.2575343 4.9669213 3.1169133 1.9103637 9.849658 13.871927 6.885486 4.8175693 3.4589515 1.176481 3.0779607 10.855583 1.686148 -3.5757027 -10.073828 -7.522845 0.058059733 6.242001 -0.08071653 -5.047605 1.7053049 -2.3877747 3.5376794 -7.2250605 -5.6425514 5.5168357 -2.6553364 -11.906666 -9.575982 2.8042576 0.43162352 8.063184 1.7507453 0.28400713 4.001036 1.2285476 1.7536738 4.8005695 11.400653 0.0711461 -5.4545803 -10.531457 -7.9722133 -2.5831366 -5.5583105 2.1090174 -0.8968432 0.3344802 -1.0304385 3.0754225 -4.272884 -6.989661 7.14769 2.4132247 -6.829105 5.9854555 3.433968 12.814324 6.5008593 -11.796522 -2.455139 5.138149 -8.406835 -0.80723286 -2.35191 0.45575082 -3.7448845 -4.0440483 4.5946236 -1.5105875 10.849684 -1.4999622 -2.6235719 -1.6523538 -1.0784495 7.0168166 15.378558 6.0315156 -0.963283 -6.9358234 -0.11165944 -4.64627 -7.918608 -5.1875687 2.0072384 -0.9210079 4.8292165 -12.037939 -13.997471 -6.0116534 14.962122 5.3858814 6.1507325 -4.6100135 20.48557 -1.1032745 -3.345404 -19.184021 0.7091005 -5.3431664 6.9789386 6.6607327	Chenodeoxycholic acid 24-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of chenodeoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a chenodeoxycholic acid 24-O-(beta-D-glucuronide).
46931154	-1.996963 24.32055 6.8394876 -6.6384196 -9.256575 -44.077656 4.2275443 0.7955639 21.920002 10.46834 5.3083696 -10.139519 -16.71431 8.929469 5.2136526 0.34840065 16.178934 -12.386014 -49.98637 29.756916 -14.3177395 -40.602028 -29.246874 -13.247541 -16.703972 7.542893 11.083027 18.920551 1.9208982 -16.279015 7.7480416 -11.7871275 2.7891288 22.17168 33.996674 5.2690835 -8.572184 25.716415 -0.097581014 0.47277534 -25.197454 17.624016 5.9027963 -3.4254222 -12.222186 -2.3087747 -2.3932974 14.578089 -12.539688 37.626663 21.468739 -6.552896 18.591318 8.504909 25.30911 5.9254527 -4.214825 27.544823 -7.6268578 -7.217117 17.059488 -18.863083 7.0489025 28.464542 -16.559227 -2.350416 17.220345 6.7625303 4.25452 -12.478335 0.6221462 10.079406 -28.80413 6.0197835 1.6876434 -7.6103725 -31.484308 25.238194 2.6900108 11.677945 -23.675947 -19.860449 -8.746941 8.292492 13.49836 -12.703699 18.25902 8.141733 23.881176 -3.9727108 -0.9947963 -2.5790608 -1.6980907 11.31551 -5.214958 4.242255 21.537344 -0.46271664 -5.9243727 -10.186675 24.10394 -4.2775135 -31.016714 -7.6561823 14.769665 5.366774 -8.407691 3.1364815 2.724276 17.812256 -17.487305 6.8745065 3.5123127 -2.301282 34.793846 -18.93014 -10.896046 12.622731 23.192188 16.15855 13.401326 8.720311 -31.011963 -8.9560795 18.532177 -36.33257 31.620586 26.924852 -24.21342 19.409285 1.3016701 15.835636 -38.08635 34.067207 50.45583 2.5425885 9.261106 -3.9215803 46.19991 28.151415 -12.27849 -2.0451422 5.4980474 14.642487 45.293827 -30.194353 -16.64465 36.840683 -21.698278 3.7067554 10.288751 13.586875 -28.148125 7.671105 7.367894 15.047725 43.393917 27.545282 39.88899 -12.020556 -37.438694 -3.7911558 -23.158283 -2.3792012 5.608589 -9.810304 59.84059 12.491878 -27.93796 1.3614135 16.924679 21.19746 22.537872 -8.1040535 -9.101481 3.814416 42.73092 34.451195 -9.224953 -2.8009775 -18.810297 -2.668009 -25.712887 7.8516297 8.919445 0.725724 3.1391644 -10.577838 12.896595 0.08999446 21.689415 15.88783 10.349831 6.946624 3.7486002 17.263874 16.279095 4.4569507 7.0451646 1.4634966 -4.526268 1.4003712 15.071067 28.363083 14.109068 -1.8537443 5.045558 -4.832147 3.9982147 18.284794 11.875028 -3.199245 -16.15164 -5.56545 -2.465218 14.571612 -8.940079 -2.118243 18.113464 -6.0083303 -1.637401 2.2534137 -8.015234 27.679377 -19.771715 -19.258993 -19.425783 16.409765 1.4830028 14.454104 3.709928 9.3989525 1.8946288 -0.83348525 0.9340899 -1.2261145 20.335617 2.345416 -32.632175 -22.360445 -0.8560359 -1.2780492 -5.168223 -3.5045936 20.591995 -3.9848814 -2.212607 -12.107317 -9.033141 -4.2795935 15.033576 8.730711 -10.939055 13.147303 10.734249 15.637787 4.333842 -30.388903 -8.958871 7.802341 -16.597687 -14.7586355 6.091146 -0.72289 6.15247 -9.602935 17.100319 7.4927835 21.091337 -11.938559 3.0615828 7.5969114 -1.2567372 2.3951893 33.81221 30.657383 -6.466446 -14.975142 9.147267 11.692346 -1.6363187 -2.2033918 3.7269154 2.3982422 18.910345 -19.97917 -14.170716 -4.8372355 23.135273 1.7928905 17.912455 -25.335993 44.298615 -7.5481462 2.135155 -40.24212 -8.441348 -11.058792 22.860462 16.342318	Alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-4P-(1->6)-alpha-D-GlcNAc is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached. It has a role as an epitope. It is an amino pentasaccharide, an oligosaccharide phosphate and a glucosamine oligosaccharide.
3308	2.461659 4.760218 -1.6911973 -1.5830767 -1.5030198 -2.3303401 -4.2558184 2.587152 -2.4746134 1.7012018 4.3582516 -5.662193 1.5541066 7.7594743 1.6765387 -2.908589 5.9642415 1.4002099 -7.668045 4.0470076 -3.83815 -3.3204567 -2.1518571 -4.6318517 -1.5867801 0.05391896 -1.113417 6.7209435 -1.8570733 -4.4640446 -0.48977268 -2.544707 2.52791 5.1995296 4.112187 2.3159852 0.83035934 5.1132755 0.38961387 -0.07602443 -2.5956073 0.74200916 2.930014 -5.150606 -2.3339489 -1.0165843 3.6285043 -1.4910799 0.1898747 2.0478926 4.222317 -2.063069 2.2689798 4.9461403 -1.4486935 0.46050584 -1.9432968 -3.3172913 -4.166979 -1.119752 0.4702841 -1.7874134 -0.71328026 7.083399 -0.60197514 1.0708474 -0.4309361 2.0562062 0.45337325 0.6725776 -0.93775153 -0.0796887 -2.9421659 -1.900833 1.0514443 -1.1997643 -1.6004834 7.483972 5.1659126 5.8004227 -0.16123652 -3.2514317 0.36967218 4.6884375 -0.6639073 -2.3657734 0.9792181 -1.9303503 7.370019 -2.9974616 0.39032155 -0.9535072 -0.50926346 -0.6347745 -0.117865875 4.247369 -1.117424 -0.5081039 -3.2739117 -0.123944834 -0.47844037 -5.125007 -6.1946507 -1.7879398 2.4571507 1.9518495 2.2143614 -3.4696474 -1.424786 3.6720269 -1.9880174 -1.1557859 -3.1047783 -2.5105724 6.2508044 -2.9351666 2.7145927 0.7741507 3.0825236 6.937373 1.9438107 0.4771404 -5.878969 -0.40819326 6.5200477 -6.6556997 5.9539948 4.203633 0.99731064 4.649738 5.753929 -0.45435435 -9.26535 3.6547723 8.966984 3.0434227 0.36907753 -0.9113014 6.0296164 6.345938 -2.203273 -0.5306972 -0.027841836 4.698521 4.710116 -4.63533 -3.0283844 3.3566613 -4.83123 1.9267079 2.0764346 -0.91776085 -11.419731 1.0600953 -1.5331001 -0.61662954 5.5541315 2.8018854 3.5194094 -5.6845613 -3.85409 0.52220124 -4.753294 -4.5618553 1.7528889 -4.089776 8.067607 4.492901 -3.9107254 -0.56177217 -1.6159707 2.5606332 3.8948123 -0.9931848 0.3802109 -1.2727224 3.2975242 2.4839602 -2.838902 -0.45991033 4.2483835 -0.95211315 -4.6437974 -0.48426524 5.7062764 -1.4653809 -6.1729927 3.1229951 0.15575597 1.1922383 7.4790683 2.6235733 -0.45063394 -1.6691283 -2.1610804 -0.41838342 4.524733 -1.2522018 -0.29995948 -0.76405776 1.5792661 -4.389566 2.1184552 3.456004 0.31159776 1.7676665 2.49846 -1.8016957 3.640468 3.4191675 -1.1655707 5.0726986 2.224228 -2.1877093 7.1959567 0.58519435 -1.8821932 -0.5704951 -0.08472418 0.3538341 2.1872773 -4.569292 -4.598868 -0.5919967 -6.966935 -0.9610483 1.7234733 -2.5570276 1.4474479 -2.1471453 1.6533055 2.4822187 1.6172485 -2.3680108 -0.263957 1.2671043 1.8016157 0.7824178 -0.5535769 -1.3936726 1.8192523 -5.131552 -3.9403582 1.583284 -1.6684815 -3.8342547 4.1429524 1.1588604 -3.6323614 0.7399452 4.7638063 2.4313095 2.542708 0.0844896 -1.5989506 0.06463835 4.618459 -4.0952406 0.45369005 -6.7817526 -1.346076 -2.6416192 -6.6805344 1.909557 -5.228002 -0.5092311 -0.43120164 -1.7361009 3.4997356 1.3243252 1.5354512 -1.2969483 1.4932511 7.3324046 6.720451 -2.93831 0.92352945 3.7662907 -1.898214 -4.1016912 -7.0729356 -4.7685294 -3.5715396 4.288349 2.3248332 -3.268478 0.37963653 -0.5867587 4.9219785 -0.3841296 3.6237173 0.34468365 7.904665 -2.3991036 0.980626 -4.6620016 1.4217188 -0.42364055 2.0110908 4.9264226	Etodolac is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl moiety. A preferential inhibitor of cyclo-oxygenase 2 and non-steroidal anti-inflammatory, it is used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. Administered as the racemate, only the (S)-enantiomer is active. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic and an antipyretic. It is a monocarboxylic acid and an organic heterotricyclic compound.
44176398	8.771674 22.891333 5.895157 -13.071206 9.438039 -28.070515 -5.374652 20.568422 -0.20503059 16.04174 20.770214 -21.474867 1.4004344 5.2576165 4.344379 -11.702889 5.7155485 5.774493 -40.754417 12.927907 -23.400167 -19.698805 -17.804636 -29.66947 -18.509472 15.225678 4.897038 26.071293 -13.096905 -17.873608 1.346776 -3.8658648 3.0693448 20.720936 26.286398 13.371504 -1.3538175 32.277958 -1.7591565 9.715685 -13.5132265 -9.280909 -6.1179485 -9.488568 -27.735487 -0.23716111 3.8027363 3.0519216 -2.797564 15.379742 26.459305 3.4975004 17.055437 16.176168 21.833801 -13.404079 3.2637997 -1.7267089 -6.2978835 -16.05747 2.011195 -21.937473 11.362574 29.004435 2.282186 -0.32861453 3.564098 0.7072487 8.579601 0.22224349 0.44269174 3.9018416 -24.556625 15.683142 -2.5176249 3.849348 -18.207767 15.413657 7.099626 7.4024053 -15.3577175 -10.331885 0.2570215 16.639198 3.8162093 -2.6995842 14.462147 8.233102 27.694027 -17.021835 -1.249676 5.4119115 14.07018 1.7712387 -5.2728534 -3.2595627 15.160294 -3.2785327 11.474376 12.115673 15.712855 14.096265 -16.342207 -1.5799885 -9.605859 4.3187904 4.426151 1.9306295 11.730034 30.353058 -21.791069 3.2483716 -19.904709 -5.2650476 15.081554 -4.34332 -5.404142 6.5620723 19.480549 23.567354 29.185005 2.7987552 -30.7017 -0.7953434 15.40687 -36.603916 34.300644 24.84117 -3.0312557 26.543432 23.911236 -7.900632 -21.009819 22.9801 32.794136 -3.0722208 13.668711 3.0830264 38.717377 15.543395 -8.094418 -3.3747995 5.651922 20.63487 37.067802 -37.490128 -13.120304 37.113937 -31.821827 4.5362 18.967066 -0.28419 -28.684258 7.3066435 -13.768762 9.697888 23.801231 30.551922 38.022938 -12.447772 -22.71418 3.8104174 -27.493227 -16.636395 17.121864 -8.434032 34.267284 22.193262 -19.031197 4.955699 10.329202 20.331846 9.9647455 -5.282213 -1.2531223 -6.8243303 37.000206 12.732718 -15.128735 -16.34243 2.4241207 -1.2236978 -10.894554 -0.9511486 22.609571 6.6604466 -3.938086 -4.5811925 7.8185887 7.4755588 17.05518 23.399702 0.14067975 -5.4283338 -4.7445216 10.270694 3.6966994 2.8609998 3.8010697 0.28309578 -14.350041 -10.906166 15.51758 18.194494 4.3178988 -6.1897993 3.371345 -4.1999707 11.58282 12.080287 -0.85937953 4.1910996 7.214132 -6.718749 2.0147338 9.934728 -12.695773 6.4376473 20.585415 -5.587809 -7.355184 -2.0593996 -13.578016 12.573016 -34.327927 -6.788966 -11.327454 0.8616698 -4.674166 6.620311 -0.99229646 14.338375 -12.448142 -9.244888 -1.2307796 1.949752 28.370365 -3.7050042 -7.941545 -3.796352 3.9984906 -4.147496 2.1237876 -7.691984 14.229097 3.1412249 4.1077285 -11.895302 -7.8924804 7.7860527 19.568405 6.0792108 3.9033692 3.3731518 -1.2057879 4.7066135 10.43525 -28.569897 -13.010813 -7.699993 -2.3407662 -14.656475 -5.8522873 -7.024513 11.483254 -4.1685004 10.431083 -4.8591065 16.325268 -9.244302 -6.2616873 0.8631315 13.505471 -0.019416869 19.892738 17.779757 -7.963655 -16.660769 8.302912 -2.9503546 -4.2659373 -7.0479465 -11.732912 -2.096626 19.903957 -4.7475786 1.8813554 -6.8342085 15.098579 1.7753825 21.077486 -1.7652534 19.210379 -4.7549524 6.286914 -23.001293 4.465513 7.6700773 10.530815 12.112078	Trans-2-hexacosenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-hexacosenoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-2-hexacosenoic acid. It is a conjugate acid of a trans-2-hexacosenoyl-CoA(4-).
88712001	-1.0572833 4.9817433 -0.51507604 -1.8323581 -3.3843467 -6.335722 -2.1331623 1.33014 -2.2787387 0.8664675 4.1310987 -4.466186 -0.71205664 1.9967157 -0.040030822 -0.09855728 0.13525446 -0.2762233 -8.282965 2.8162012 -4.168376 -4.1820297 -1.2164749 -2.9496214 -3.3159506 1.2206136 1.7803186 2.972367 -1.8329026 -3.5696135 0.24731651 -2.6032763 -0.3517382 3.2805793 3.6984508 4.3485503 -0.43314093 2.0009737 -1.6273072 3.3934216 -2.3464854 -0.512707 -1.343588 -0.7786889 -2.7858613 1.633039 0.7269298 1.2652266 -2.409465 3.3144035 3.625091 1.7208934 0.9432122 1.1818997 2.7255704 1.1926718 0.25128144 2.3540902 -0.60918367 -1.4464747 -0.04202085 -3.741981 2.7195334 3.622535 -2.1893675 1.1800865 3.3466175 0.9891511 -0.39361322 -0.5819372 2.4130793 3.7518287 -2.3278701 0.40994805 -2.2058828 -0.35511804 -3.0817003 0.9895312 0.65258014 3.7544925 -3.3273084 -2.8173182 0.38443434 2.0525026 1.1120955 -4.0411205 0.2621265 1.96005 3.8787367 0.35677737 -0.3384178 -2.2667935 -0.1246967 1.6472725 0.36915618 2.873641 0.15900731 -0.19550833 -2.7440677 0.283653 2.7462595 -0.16520676 -3.1094794 -3.5813727 0.46544638 -2.06972 -3.4920454 3.3977442 0.025295138 -0.31953862 -1.9473338 -3.2295527 -2.3874316 -0.36908305 1.0530924 -0.89390033 -2.0026805 2.8713672 1.9867426 2.8056312 1.3542005 1.7264593 -3.223484 -0.7041328 1.0912944 -2.386044 3.9222932 5.249189 -2.7553656 -0.14871427 2.6569865 2.0825145 -3.1924367 1.0842954 3.9872518 -1.757438 -0.7647558 -1.2272801 5.9160347 0.032173708 -1.1717297 -0.30776107 0.16128284 3.5007663 5.032852 -5.2864695 -1.2506574 1.83012 -0.5119952 -0.3754531 0.8355434 -0.63638747 -4.9492836 0.98401964 2.0301888 1.3643783 3.4462314 2.2240424 3.0476868 -0.866637 -3.3056521 1.8071162 0.17002048 -2.4201837 1.5080827 -0.47447097 5.232833 0.34473136 -0.77768946 0.38108793 -0.96062535 4.572516 1.2711483 -1.4713428 -2.1596365 0.75931656 6.2694745 4.081284 -2.5321562 -5.1987104 -0.45094624 -1.36985 -5.3616753 1.2902676 1.8312049 0.76837724 -1.1880188 -0.86104786 3.0246437 1.516061 2.83506 3.8794134 2.3164864 -1.8570472 0.5920104 1.7298392 2.2300851 0.9093692 0.03174793 -1.395986 -1.1464267 1.3518854 1.6254418 1.226305 2.55942 0.19633982 -0.01060234 0.22251566 3.5140612 0.58179796 3.1277533 -0.29221404 0.19228567 0.576162 0.41782942 0.7772667 -1.3288246 -0.4247001 2.998025 -1.640121 -1.6183524 1.5782784 -0.6003927 2.1524842 -3.59043 0.34167993 -2.4849792 1.9248978 -3.0461504 3.59193 0.17739326 2.0771625 -1.1481206 0.30513853 2.3796155 -3.0246422 0.5114771 -0.85429895 -2.9784756 -2.5706964 -1.1985298 -0.48095483 1.0379506 -0.90013295 3.7667987 0.3511213 -2.5442638 -0.73081696 -1.8867413 1.97461 3.190979 1.6540257 -0.16776617 3.918354 -0.29825538 -1.3325098 2.1675465 -0.99148625 -0.17785357 2.3274758 1.4262147 -2.7245033 -0.6111591 -1.5159047 -0.7353522 1.1381391 3.722093 0.09526622 3.3551595 -2.7122073 1.1346405 -1.1300341 -2.5835528 0.815083 4.1693788 4.1314297 -0.39942163 -1.2916733 0.60308456 -0.036324102 -2.1808674 0.8109591 0.36466265 2.4200068 5.2523327 -0.5769819 -1.626813 0.7610431 3.3213358 2.4181256 2.6957972 -1.3940288 4.1441665 -4.685951 -1.8540189 -2.823174 -2.5089908 0.19488187 3.3967688 0.8651959	L-arabinuronic acid is an arabinuronic acid having L-configuration. It is a conjugate acid of a L-arabinuronate. It is an enantiomer of a D-arabinuronic acid.
28864	-0.53792346 4.1050677 -2.555209 -0.83057874 1.517019 -5.49178 -6.160503 1.6133224 -4.3833423 3.8238442 3.7285113 -4.447463 1.9741713 5.7570405 3.3203664 -2.0632699 4.873467 1.1900761 -7.3333464 7.1828537 -5.6824327 -3.5834486 -3.6863027 -6.0834937 -1.4092336 0.7669481 -0.9766948 7.2345405 -2.0393767 -6.3591566 0.011467896 -1.947975 0.19098839 4.9927516 4.747661 2.6346455 0.9984207 5.3094897 -0.2781709 0.69837594 -1.058196 0.8755317 1.8826431 -2.8272505 0.004887663 -2.8253832 5.2929373 -3.1837792 0.30641833 4.379857 6.4191055 -2.945817 4.4670463 3.085094 -0.5554191 -1.6751922 -1.1520733 -3.1191857 -5.07815 -1.6413809 -1.3721173 -1.244832 -0.32956606 5.601274 -1.5005283 2.654265 -1.9934921 0.56462574 -1.4612387 1.803446 -1.4614781 2.4147565 -4.044502 -1.3209741 -1.1514685 -2.2212455 -5.365896 6.1294584 7.398529 7.7290635 -0.5245289 -0.19413151 -0.2776171 6.6738825 0.22454232 -2.6109495 4.558856 -3.429482 9.486576 -3.9350693 -0.17183648 0.45349047 -2.0151854 1.5811987 -1.6533135 3.9188023 -1.8495228 0.10547592 -2.2916572 0.2535379 -1.347054 -5.4696 -6.6142645 -0.37919426 4.9779506 1.440925 1.8849359 -5.722846 -4.081012 6.4252043 -2.8420947 -3.286511 -4.6285567 -2.325016 8.316141 -5.1529055 3.639896 5.8013597 3.9606214 6.744775 3.5719814 -0.87418675 -4.030075 0.34446713 9.442503 -9.351478 9.369491 5.6804504 0.3474759 6.3433766 9.3949 -0.8537712 -11.232779 7.419682 9.736352 3.7013102 1.196893 -3.6749902 5.2035084 8.25723 -4.468792 0.17518231 -0.6132873 3.1750517 7.2663007 -4.927168 -2.30943 3.8641293 -6.2691317 3.5456665 4.3193703 -2.5332181 -11.224819 2.5760608 -1.2144269 -4.364578 5.9713774 0.7119107 3.9916606 -6.8064065 -5.547275 1.0061119 -7.96712 -2.91637 3.5366373 -5.4663005 9.206289 5.8364472 -5.333655 -1.9171551 -1.1043049 2.462346 6.135599 0.88891214 1.5414275 -3.7160032 3.3425875 5.701761 -6.1459966 -0.71166277 6.8206825 1.4574251 -4.75598 -1.3107803 5.711783 -4.007013 -6.4264283 5.0824723 -1.9565754 2.4124572 7.432303 0.23437178 -0.29153204 -0.11839296 -2.933152 -0.61875015 4.218973 -0.42684284 0.59260774 2.3029263 4.9685717 -9.538005 2.4048817 1.7483708 0.98680454 2.4051833 2.774231 -0.71662307 1.9716408 4.89915 -2.0077631 6.680663 4.2107263 -0.12232426 6.319973 3.5289 -2.409455 0.3017385 -3.6890876 -2.5114472 2.4663734 -6.922163 -3.9963312 -1.8832965 -7.800563 -1.2169071 1.9208088 -3.5114331 1.4440407 -1.6024705 0.985566 4.7057033 2.5680451 -2.72031 1.086092 2.3694222 -0.5103446 0.3531807 -0.12844548 -0.7127403 -0.077059865 -5.2321486 -3.2401016 0.024849713 -1.8902831 -4.065595 4.051073 1.1449891 -4.737273 0.7766075 3.9650984 4.485982 3.789024 0.5757122 -3.5145235 -0.33934268 5.025659 -6.649767 1.7089772 -4.6676702 -0.8759343 -1.1700504 -7.5472755 -1.5066661 -5.9123206 -0.42173654 1.072312 0.6349736 4.979559 4.133226 1.3171101 -4.1233754 0.667711 8.735962 9.535351 -5.3014483 1.685239 2.4779446 0.042765945 -4.5217314 -8.769084 -5.3123584 -4.887456 6.1807203 4.074647 -4.7865887 2.2379289 -0.35163575 5.12682 0.6005515 2.8703089 0.21876583 9.54233 -3.3350384 1.5359311 -7.3442388 2.509984 0.87397134 2.55487 5.4927535	Lisuride is a monocarboxylic acid amide. It has a role as an antiparkinson drug, a serotonergic agonist, a dopamine agonist and an antidyskinesia agent. It derives from a hydride of an ergoline.
577126	2.0756996 1.7569338 -1.3854961 -2.2440581 -2.9459953 -0.7347046 -2.9141996 1.9973941 -0.6134007 4.5652723 3.8512287 -3.5493782 1.1124305 5.2653975 2.597694 -3.0552757 4.827104 -0.15087599 -4.3531795 0.795262 -0.7871729 -6.3159266 -2.4450455 -1.9600259 -1.210964 1.5989159 1.0850972 6.6996717 -1.5432681 -5.4623055 -0.4328678 -0.5163025 -0.34275422 3.346715 2.928458 2.0571537 0.17508921 3.0373263 -1.1878737 0.27641338 -0.4369837 1.4756761 5.4951816 -4.605579 -1.9537729 0.21715948 1.2189014 -0.9416811 0.039153792 1.783087 4.0926056 -2.6760914 2.7098918 2.1064358 0.35394204 2.5500474 0.10294172 -0.80474585 -0.7384264 -0.61197346 3.5156617 -2.8385947 -1.3902466 4.235623 -2.0941572 -0.31773877 0.7338984 2.6075518 0.034464493 -0.7656476 0.11994338 1.2294053 -5.5011883 -1.4863782 0.13549343 -1.8741829 -0.79627067 2.9142487 3.0853064 2.9361458 -0.86893046 -1.4881866 0.31477454 3.142452 1.3436632 -1.499218 0.5387609 -2.3685148 3.7352898 -1.9130998 -0.016441941 1.0610182 1.3209903 0.77776533 0.12198438 2.7126906 0.7943994 1.6301982 -3.0336711 -0.9408791 0.21068966 -5.460024 -2.3501995 -0.7816061 0.38312036 1.4819005 -0.76221347 -4.1904807 0.16847369 2.448562 -2.2491965 1.5401644 -3.98327 -1.9565486 2.2620866 -1.6688241 1.908566 -0.0573301 1.1534759 4.933819 2.014635 0.64599884 0.21205291 -0.19267303 3.125517 -5.7749724 4.554631 1.0950055 0.15338476 4.251241 3.2997813 0.47313756 -5.0268726 0.46501398 4.14404 2.1507614 -0.015831385 1.848753 6.242612 5.288755 -2.5473404 -0.057960883 -1.6775565 2.07734 2.5914474 -6.973491 -3.0858471 1.3943003 -3.138454 0.28906822 -0.995333 -2.7814636 -6.732583 1.1985027 0.18135968 -1.4813414 1.7014687 3.3435116 3.7309372 -3.7644851 -2.6504776 1.9741418 -1.5109464 -3.415069 -0.18575823 0.29013693 2.649432 3.6300414 -3.8975291 0.05233664 1.2813839 3.8326135 0.55386907 1.6260076 -0.9633353 -2.0508037 1.8161514 3.4980454 -2.061947 -0.80931 1.6703867 0.8294223 -4.188149 -1.045879 1.7179171 -0.6146509 -6.7172055 4.2898893 -0.47897983 1.5406069 3.9780266 3.5395968 0.30532348 -2.1208158 0.6007267 -1.1944487 2.6874526 0.03553866 1.4127616 1.0456848 -0.5310693 -1.8235115 1.1625379 3.3616488 -1.7299337 0.6042111 2.5514984 -1.0875106 2.6837862 1.5492638 -0.42641854 3.1975663 0.9620716 -2.2923 2.5229068 -1.2091087 -1.3045394 0.036950536 1.5097698 -0.5095413 2.1955392 -0.7988169 -3.6956367 -0.10142583 -3.6631582 -0.58961797 1.7656465 0.965452 0.5536438 0.47848284 1.3214102 3.777153 -0.38780776 -5.3836184 1.2931088 0.6827842 1.5918405 -1.4114497 -0.6735378 -4.1992016 -0.20086157 0.8626565 -2.6158276 -0.043142915 -2.6400635 -2.0127268 0.9143144 1.9410764 -2.6864648 -1.0927663 1.3498483 1.8738344 0.1968998 0.019619696 0.22029148 1.1701618 3.7372272 -1.1055285 0.19780655 -3.4008296 -1.9424253 -2.15834 -4.0627637 0.68108433 -2.274227 0.6898461 0.9866495 -1.0651302 1.282269 -0.9062967 -0.49678445 -0.11926278 0.69101673 4.658327 1.2138301 -1.4834288 -0.054034993 2.890777 -0.13053706 -1.8944322 -5.37995 0.543836 -0.9233041 0.6405109 2.1035256 -1.0203717 -1.4232677 1.3193632 3.640846 1.9066093 2.6448913 1.3933024 4.6030064 0.60493004 -1.4609115 -5.217806 2.721224 0.22923464 0.63619655 3.6303394	Dihydrodehydro-beta-ionone is a member of the class of cyclohexadienes that is cyclohexa-1,3-diene substituted by a 3-oxobutyl group at position 1 and by methyl groups at positions 2 and 6. It has a role as a human urinary metabolite and a flavouring agent. It is a cyclohexadiene and a methyl ketone.
56927743	-0.6510301 2.016084 -0.95874316 -1.7157094 -1.3740832 -4.4602356 -2.1210732 3.3048325 -1.0543721 3.3339126 4.9707923 -6.1796937 2.1004307 2.7314143 3.0531518 -0.88639873 1.8089399 -1.096068 -8.181478 3.3016176 -5.2756777 -3.2610793 -0.8583441 -5.0432496 -1.8476901 -0.23671779 -1.8217752 4.9377284 -2.541962 -3.3099566 -3.200754 -2.6634843 3.5677938 2.912383 0.552433 2.3550732 -1.1307093 4.2309113 3.0237725 1.9281608 -2.152257 -2.466854 -2.215623 -2.314348 -0.49732783 -0.10678661 5.45969 -3.535313 -3.2245932 2.2292275 5.653935 -1.8938996 3.0016239 5.744503 2.2350304 0.3431304 -3.3840187 -2.1527503 -3.2637656 -0.45847532 -0.13742161 -1.1768684 -0.26557153 0.13047457 0.20157284 2.7730653 2.0661635 0.9014053 0.13729894 3.2314591 1.8744886 -0.8309404 -1.7035809 1.4261042 -2.9744012 -3.66133 -2.139871 2.3870888 7.826392 3.0167556 -0.7539932 -5.4681726 -2.4177504 1.9752619 1.3260455 -3.6822064 -0.3736051 1.1498965 4.6443076 0.5990446 0.24607599 -1.4029994 -1.6748548 -0.06965839 -0.9860819 1.5890449 3.7580729 -3.992369 -2.143571 0.6607884 1.6607565 -0.6053859 -4.6070457 -2.4394262 0.50405 -0.55094445 2.3200889 -2.9509761 2.7950928 1.6362416 -5.547776 1.0707138 -2.1939826 0.391941 2.434904 -0.64339405 -1.4631752 -2.327938 2.6765738 4.225212 3.1107752 -1.6537137 -5.2797174 -5.0280514 4.499122 -3.8567574 4.4234743 5.136545 -0.82424307 2.5893536 0.96744037 -4.677608 -5.6192203 2.5389097 2.6869323 1.8078692 1.3972275 -6.0752134 5.8937793 2.0910482 -1.4057688 0.08467883 -0.052873787 4.039979 8.263709 -3.587025 -2.008916 5.8770857 -3.987948 0.67020893 3.69015 -2.73711 -7.192764 -1.7645462 -0.035997972 2.4821067 4.61554 2.0564094 -0.7912291 -0.0006002337 -2.9925423 0.14233366 -3.0705392 0.12577125 3.8198607 -4.0900674 7.3994493 3.468908 -3.4564617 -3.2872057 1.1338389 2.195523 5.2140584 -4.3129754 4.2783756 -1.47433 7.112942 1.5914887 -3.3558445 -0.22444281 2.7331414 -0.27442998 -3.7201364 -2.9133816 2.7716892 1.0552503 -6.3987174 2.9108226 0.7731516 0.81430453 6.1968193 2.7154438 0.016250957 -0.8385913 -7.300347 0.3712288 3.234473 -1.2594074 0.26527125 -1.8071975 -3.0766659 -6.00528 4.953993 2.9406466 0.07019422 -2.3558738 0.0064760298 -1.5483525 3.0039017 4.4642563 -4.9875216 6.0817485 0.937684 0.8327058 4.493069 -1.1085198 -2.833377 2.020516 1.2202168 -0.08240393 2.3120973 -4.8710775 -2.4272666 -0.06983392 -5.0223255 -0.13031222 7.1948676 -5.6121683 1.1950588 -3.649154 2.2502644 6.5419273 1.3786821 0.72152567 -0.042832255 1.1617613 -2.8762476 1.3736598 0.77592474 0.66324705 4.0557113 -6.857924 -2.4838297 1.3445609 0.59728676 -2.3926013 4.7467003 -0.026543796 -4.309573 3.1700828 0.27399132 5.3634367 6.297808 0.7424512 -3.9948301 -0.46421653 3.032212 -7.267294 2.2169669 -5.2778907 1.5516376 -3.216548 -1.1020631 0.16732948 -5.2897005 -1.3129264 -0.4392165 2.170931 2.9856055 2.3602026 1.1685386 -0.6134932 3.2591414 10.277311 8.668893 -4.4218044 4.3778543 4.059887 0.64282084 -1.4331456 -7.0081835 -5.941322 -7.1063848 1.4917588 6.284741 -4.286342 1.5549877 -0.12705304 2.482422 0.67979074 5.538164 0.4517284 4.424784 -4.681757 4.9239182 -1.8437037 1.5570354 0.79060066 4.2073693 0.9471266	(3-bromo-4-hydroxy-5-nitrophenyl)acetyl azide is an azide carrying a (3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent. It is an azide, a member of 2-nitrophenols and a member of bromobenzenes. It derives from a phenylacetic acid.
5460412	1.7319026 6.644234 0.71528405 -5.817922 -1.3753777 -6.1200447 -4.4085603 3.5375333 -6.5222893 4.143003 7.1557913 -7.665928 1.6359239 0.8162761 0.42340678 -3.129558 1.6161857 3.326042 -10.891697 1.9709795 -4.075567 -3.921497 -0.28832597 -9.734232 -3.8241174 5.635894 2.132605 8.492419 -5.1903596 -6.5071306 0.3954968 -4.818084 -1.705429 5.991868 8.714398 6.5806727 -2.0952213 9.078471 -2.4067814 5.8610744 -1.265632 -6.546375 -1.0160872 -1.7556655 -8.686107 1.8976556 -1.1773534 2.8777714 -2.1157212 5.703073 6.4631934 3.9924233 5.512145 5.6456246 3.3055568 -4.224823 1.0636533 0.90451 0.36377203 -4.3225293 -0.3344296 -9.882735 1.9325536 10.714284 2.473129 0.5744405 1.9872897 -0.761702 2.4587371 -4.495501 2.9630523 0.68293047 -4.778991 2.8807013 -2.3161066 1.7182329 -2.9436352 5.7855306 2.546072 2.1210032 -5.1465387 -1.4905721 1.8573842 7.5920143 2.137275 -2.6010616 0.71610856 1.7771957 9.887644 -5.164151 1.6080351 2.2264578 5.1693587 -1.1782199 0.5594027 1.2432092 -0.33429393 0.3417233 1.1849191 3.7850094 4.5107565 1.9633151 -5.3765473 -2.8732884 -5.162352 3.577614 -1.8587303 3.0070667 2.650304 6.226785 -4.565479 0.98674285 -8.814783 -3.3213768 0.12914552 -0.36432123 -4.695599 5.6531835 5.3432226 8.661486 9.842209 2.8655243 -2.2778223 0.7017007 4.946677 -12.240251 7.261858 10.89695 -3.5800524 5.7555475 8.940247 -4.1775265 -4.228844 2.2580988 7.1280003 -3.9485712 1.9741364 1.0100567 12.472702 1.0641588 -4.0628223 0.5863576 1.8418133 5.2687263 8.634347 -13.491899 -3.9338925 7.5001016 -6.3340883 0.66807985 0.35172278 -1.674159 -9.31919 3.1990693 -2.128318 1.6334583 3.3239403 8.609234 12.297944 -1.9858711 -9.268724 3.90461 -2.1899495 -5.8362203 6.430753 0.7827333 5.483784 6.5862937 -3.2010913 5.6386375 1.2222701 8.732443 -0.38070807 0.9552923 -2.5173478 1.1889393 12.056452 5.330931 -7.85533 -9.11523 0.21720628 0.6609628 -6.4512744 1.752523 7.073255 3.3736067 -2.9656413 -0.91061294 4.88337 7.10388 3.074626 10.302445 -0.58542395 -2.3800838 1.6019832 3.5948412 4.0230913 4.4885397 4.27934 0.5766126 -2.2919102 1.5180194 2.666332 1.7483095 3.0825534 -4.7429614 0.087470494 -2.2384791 2.764971 -0.5294692 -1.0804083 1.0418338 4.6201205 -7.0504417 2.170505 -1.2069924 -2.8781936 -3.8229802 6.9307337 -3.9720464 -3.2320163 6.2589774 -3.9758203 4.5895295 -14.235135 2.8859324 -6.111327 1.1232128 -5.366291 6.287387 2.13771 1.4911891 -2.6684618 -3.9180276 2.98486 -1.7386119 8.252217 -1.1120898 -6.6230025 -3.515121 -1.9932288 -2.001811 2.0932236 -2.3270805 3.6556764 3.0877926 -1.3756561 -1.6840005 -4.410792 7.5128965 7.388441 0.82584655 -1.1289743 3.948246 2.2645183 -4.2391195 7.563456 -3.2076244 -6.698869 -3.2424717 3.6442835 -4.908484 -2.4536035 -3.3451667 2.9008815 2.2780292 4.8525405 -4.066573 7.178769 -3.616567 -2.7125843 -2.6143088 -0.6441152 1.9051564 1.5976032 10.64963 -2.2855058 -0.8711927 5.45903 -3.19006 -5.720904 3.4576542 -0.93196636 0.9559064 8.209144 4.2628155 -0.40419775 -1.9474874 7.1468377 5.5728607 5.950473 1.1149187 6.357124 -3.3635314 1.5453677 -5.2285304 1.8950754 0.5479984 2.9255495 3.1749983	7(S),8(S)-DiHODE is a dihydroxy monocarboxylic acid that is the 7(S),8(S)-dihydroxy derivative of linoleic acid. It is an octadecanoid and a dihydroxy monocarboxylic acid. It derives from a linoleic acid. It is a conjugate acid of a 7(S),8(S)-DiHODE(1-).
255720	-2.0871434 2.8000674 -1.8553311 -0.95134604 0.05710377 -4.8278503 -3.632901 1.0942357 -0.6232944 1.0386639 2.3849201 -4.31837 0.063734055 3.767709 2.4353046 -0.65626305 1.8439993 0.05470635 -6.4868507 3.3764489 -1.2481128 -1.8814619 0.38981378 -3.774976 0.056172296 -0.99357307 -1.1740434 3.5510764 -1.0891101 -2.7761476 0.50625336 -0.89383656 2.2955241 3.188314 0.8963091 3.6228485 0.32460913 1.6300392 0.81169844 0.3841748 -1.6427621 2.7439132 0.031816334 -2.7148125 -1.0369977 -1.5926847 3.051061 -1.8563172 -0.26208305 2.103784 3.5464332 -0.8438545 1.3239627 2.1067295 -0.6633261 -0.3506796 -1.3930501 -2.8121276 -2.286099 -1.7016835 -0.7748205 -0.77312124 -0.5520262 1.7887053 -1.8230753 0.6169393 0.59721684 1.1759285 -0.91848475 2.4874444 1.5404923 1.1523224 -2.2539072 0.15610817 -1.3451887 -0.909544 -3.6368794 3.5779276 4.002694 4.7675786 -0.18975295 -3.1442866 -0.35150164 0.9195486 -0.087357506 -1.3630002 -1.4082509 -0.88953805 4.0468745 -0.8256626 -1.4025317 -2.6844356 0.64523643 1.3088585 0.9054923 1.055231 1.3105112 -1.2928574 -2.710088 -0.7983074 -0.5551063 -2.5970354 -3.3791165 -1.5802642 1.497436 0.80251837 0.24534415 -3.1321008 1.2256027 0.3693784 -1.6521394 -1.6984867 -2.924354 -1.1116983 4.2837176 -1.1851206 2.3061082 1.350483 0.9133665 2.7759387 1.671652 -1.004839 -2.9023743 -0.4803817 3.222116 -2.9485288 3.886345 2.7965634 -1.7381837 0.82095987 2.86698 1.2880882 -4.626817 2.0619712 4.040586 1.78011 -0.9513734 -1.4693716 2.555346 3.4766347 -1.0763568 -1.1275266 -1.436024 1.2463768 5.6116533 -4.177228 -1.4698825 1.7209675 -2.9480107 1.6221998 4.3324637 -2.3793173 -6.5093184 1.0990555 -0.604506 1.6982803 3.967537 -0.27154085 1.3740524 -3.8057177 -2.132471 -1.0927749 -2.0139053 -0.8982703 3.7475886 -3.1325443 6.235124 3.2107482 -2.2393754 -1.7150743 0.83052504 -0.39502192 4.0008845 -0.7914116 2.5357246 -0.79810023 3.0961227 1.6278743 -2.2227726 -0.7053629 3.4311993 -1.4986539 -2.8509324 -1.8950105 2.7566187 -0.19420624 -3.4746583 0.8295366 0.62350076 0.59484226 2.8623383 -1.2102559 0.98479164 -0.6015202 -3.6047928 -0.23693651 1.3215394 -1.3386867 0.059853286 -1.2743433 -0.66904426 -3.46451 1.0047284 2.3162823 0.28658012 0.38761827 1.1443893 -1.3690846 3.892043 2.345056 -1.5335349 3.9734814 0.43376827 0.8218446 3.356989 0.33083084 -1.2917188 2.0734682 0.93279636 -1.8863821 1.3270578 -3.6877604 -4.1458244 0.7310605 -4.5157585 -0.6581149 2.364196 -0.79783326 0.06737098 -1.812619 1.3078988 5.840732 -1.07523 -1.0906453 -0.806646 0.9908445 -0.4228183 -0.44207934 0.19353531 -0.62773263 0.033761684 -1.8773491 -1.2695819 0.9577303 -0.58250135 -2.5746229 1.9744699 0.0072055757 -1.4702036 1.4057214 1.4056637 2.15908 2.0189404 0.0036951676 -1.823264 0.3078554 1.3478019 -3.6429024 1.4578823 -2.870107 -1.1299472 -2.335114 -2.6770759 1.6979418 -2.2761016 -0.8690566 -0.22517306 1.4837675 0.069480576 2.0932255 1.3959093 -0.22224526 1.6532265 4.246773 4.9357677 -2.2031062 1.9281721 1.7559583 0.19740206 -0.25404978 -3.6309497 -3.082942 -1.9902272 2.728873 2.1231372 -2.5482447 3.1914437 -0.14908698 1.62227 -1.4633813 2.198231 -0.5523853 3.7275722 -2.151453 0.75446844 -2.7924962 0.4527881 -0.10296024 0.87212765 2.9279566	3-methoxyanthranilic acid is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 3 is substituted by a methoxy group. It is a metabolite of kynurenine. It has a role as a mammalian metabolite. It is a member of benzoic acids and an aminobenzoic acid. It derives from an anthranilic acid. It is a conjugate acid of a 3-methoxyanthranilate.
6883	5.408225 5.5814576 0.43984863 -2.2582295 -1.4903221 -6.997011 -5.2982736 2.2822795 4.4871593 4.0569015 6.356019 -2.3231761 -0.89159024 3.4550493 0.31846774 -0.107491255 0.29841724 -1.7086776 -8.024556 5.264457 -4.4340987 -6.5817184 -6.865069 -2.6541517 -8.202763 -1.2179025 -2.0945492 4.976427 -0.14841256 -1.8681538 1.8626065 -2.3681684 1.7943058 3.3323853 6.699392 0.58382833 -1.7264148 6.277177 -1.6096288 -0.38568065 -7.15218 0.83110976 0.54842263 2.49899 0.115421355 -0.69006366 5.1558714 -2.189983 -5.418669 3.3398924 7.3802834 -5.60334 2.0466316 3.0529933 4.265334 -0.7579398 0.31711176 2.8524022 -5.445661 1.7066103 4.1896386 -3.2716796 -1.6404724 4.2073135 0.3192922 0.21588251 5.0515723 4.033316 2.7614179 -3.619407 -1.0341187 -2.8443613 0.17023855 3.0151885 0.8839344 -3.9633946 -4.832581 4.785308 5.3852453 -1.7542417 -5.683001 -6.5310936 -1.533811 -0.4436819 0.7660916 -5.5853596 0.19511242 1.2688594 4.3271384 0.41453028 -0.3440829 -0.016631141 -1.126712 1.105462 -5.918086 0.06161527 5.393513 -5.985135 0.27513754 -2.0877762 2.9756403 0.2872611 -3.9175818 -1.72575 0.5941052 1.4843905 0.28059047 -5.1713915 2.9172401 1.7716156 -5.871394 1.6119995 2.4391754 1.4539151 7.152519 -2.4255126 -7.9542546 -0.8926576 5.8268623 1.6839544 5.307836 1.2537947 -6.7397294 -8.113115 6.146031 -8.5569315 6.9152613 5.0813107 -4.6404657 1.4416304 -4.5565 -2.6599197 -5.7303953 5.0155497 3.4858572 2.9816551 6.2499003 -4.2295356 5.46983 3.476873 4.5713897 -0.21406156 -0.31727892 3.360437 6.2466135 -0.9062016 -0.49738842 11.014145 -1.5945163 -0.3988906 1.4580371 0.37384346 -0.7614176 -3.2413783 2.439261 3.7909968 6.5603914 3.917844 2.7787971 0.7838546 -8.724832 -1.3408378 -5.21356 0.73342866 -0.07546273 -2.6086264 9.486278 5.2703466 -7.6163588 -4.2837377 5.668112 3.5749393 3.2846208 -3.8838408 0.6837326 0.5853625 9.243491 5.457035 -1.910577 2.417784 -4.2325025 1.2749581 -6.804141 -0.89470756 -1.1601301 2.6299937 2.2256463 -2.2759697 3.339686 -1.2492759 2.5113523 3.6371238 -0.60454655 1.5147669 -5.783981 2.4780912 1.9951284 -0.98647046 0.21473989 0.80798817 -4.782694 -0.48552865 4.095101 8.450658 4.132307 -1.4439237 2.6580367 -1.5951929 0.7585488 5.3125305 -2.4557357 -2.720539 -4.142368 0.14988783 -2.3968835 0.75917554 3.1325195 -1.8819299 -0.25244904 -1.7622433 0.90059626 -3.577428 -3.1471992 2.1887722 -0.73077744 -5.421276 3.1884503 -2.6519513 1.3603549 -3.5469575 1.239409 3.0087905 2.8366055 4.2316236 1.9137247 1.3795781 -0.7715324 2.569487 -2.0950716 -0.33593264 1.9652333 -5.360965 -3.6151583 1.6769681 4.6150007 -1.0022763 5.2496576 -0.220602 -4.36436 -0.87450266 1.3670478 4.655842 3.2023654 -1.5640389 -2.734692 0.50567746 3.4261045 -8.935424 -0.7739841 -2.5602634 -0.59524924 -0.91475224 2.1820407 0.09188445 -1.3117667 -4.648351 -0.7522975 1.655168 4.978997 3.6370542 2.202071 1.0773394 5.7896585 3.1660469 11.518748 0.6071661 6.722741 -3.4035387 0.10237898 2.0296028 -2.9607525 -4.019448 -3.0568762 2.6328113 3.1919513 -5.122089 -3.8002026 -4.0099554 1.6460768 0.22432101 6.3415327 -0.13020252 6.871319 -2.785824 5.7769775 -4.9638653 -1.5745883 -3.0456994 2.0220237 2.0087993	Isosorbide dinitrate is a nitrate ester and a glucitol derivative. It has a role as a vasodilator agent and a nitric oxide donor.
91857279	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Alpha-D-Manp-(1->2)-D-Galp is a disaccharide that is D-galactose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It is a glycoside, an alpha-D-mannoside and a glycosylgalactose. It derives from a D-galactopyranose.
145944438	-1.2589658 4.2132072 -1.7513511 -3.5973814 -2.3902063 -8.164864 -3.6412423 1.5035335 1.4630274 2.80873 7.0382376 -7.5102987 0.19887432 9.316709 5.8676343 -0.07493654 8.257507 -0.23259741 -13.607059 3.7213228 -2.0078347 -9.373633 -0.7266809 -3.9908772 1.0734286 0.11104167 0.031952202 8.990655 -2.3013012 -3.4905014 -0.56943095 -2.8230786 3.4194028 5.102095 2.098495 2.8897817 -1.4205496 5.2242846 0.20592704 -0.45412523 -3.1369042 0.97013396 0.86522186 -7.9235306 1.2165904 -0.5771804 5.6420846 -2.7679787 0.23049194 7.4113355 5.4797945 -1.6690637 2.904337 4.003479 0.43699133 5.3311605 -7.104411 -1.0484127 -2.4733787 -2.0951736 -0.97643995 -2.944186 -2.3676753 4.2484393 -2.85795 -2.629381 3.0948584 4.8173914 -2.3020318 3.9703343 3.2197595 0.14514126 -3.1048653 0.4564265 -1.0481179 -4.421223 -5.869262 9.565186 8.127369 8.040018 -0.7005913 -4.083969 -2.0585306 2.3051229 1.6587514 -2.5050552 0.4486844 -2.7673843 9.34321 -4.6544623 -0.27258572 -2.773452 -2.5565138 0.5857892 -0.7344574 3.140832 2.1245408 1.8919296 -5.5108113 0.21094261 2.0797954 -8.485168 -9.558629 -1.0849849 5.668661 0.6436273 -1.4343122 -4.242978 0.2742123 0.27619302 -4.6656733 -0.5492524 -0.35600498 -0.85302234 8.9719305 -4.0060267 0.8040484 -2.2848132 2.7943292 8.113826 3.312714 0.6820928 -5.725146 -2.4901893 7.120163 -7.3647766 5.7888336 5.662383 -4.2650986 3.9296455 2.19102 1.361593 -9.623694 -0.3115244 12.827656 6.243613 0.29678398 -1.2950742 7.9615817 9.304935 -4.5583487 -2.7000804 -3.3378377 4.284034 7.810219 -7.005324 -4.315477 1.3463733 -6.7488456 0.70815504 6.4939046 -1.4932715 -15.1580305 2.7897003 -3.4624112 3.1551306 8.284091 2.2523942 0.48522413 -7.0930095 -4.503682 1.2720686 -2.0683162 -4.1574745 4.8019543 -4.3955417 11.729866 4.6121616 -4.231431 -4.9906464 -1.4895375 3.813852 5.5238676 -2.5141993 -0.24203141 -1.392269 4.6950293 3.1745634 -3.9151902 3.4701521 1.8347616 -2.1111817 -10.726244 -2.1784356 4.0396023 -2.7060187 -6.72493 4.2910566 -0.57492363 2.2243571 5.554101 2.511836 1.191237 0.11269808 -5.033969 0.0955789 6.082421 -2.0050886 -1.0994537 -0.66342914 1.7975547 -7.2936077 2.8542588 4.415187 -0.07599661 -0.85265464 1.1518044 -1.5420858 4.586585 3.7943861 -0.06687507 5.5115414 -0.85197353 -3.3015578 4.041969 0.92465067 -1.0611205 2.9493635 0.053208835 -0.63244426 1.754021 -5.020142 -3.9319558 0.3513715 -5.6673956 -3.488029 3.0473437 -2.138665 1.0964319 -4.1264963 5.255644 6.4709573 1.2835542 -2.4036493 -3.3487256 1.7171848 -0.8210897 0.06490898 -0.95816755 -5.25164 -0.27405638 -4.2579107 -5.965947 0.41703767 1.1274505 -3.122302 1.4148201 0.9419601 -1.7335824 -0.92964363 3.6316013 5.2250166 0.2414863 2.7602403 -2.517687 -0.51006925 3.385845 -5.052738 2.115268 -3.990512 -1.1794126 -7.573368 -4.2145047 3.0804322 -6.2372737 0.5388275 1.9185343 0.72085345 2.2316704 1.3243641 3.237602 -2.3202295 -0.21343017 12.457289 8.120009 -0.16522463 2.4568758 4.708546 0.91762584 -2.406659 -10.441522 -5.966938 -4.433672 4.3379483 5.77143 -7.2292047 0.98597366 0.0167424 8.846744 2.1164396 2.0627232 -1.347861 9.48114 -0.27425238 0.22441366 -8.0258 4.1940928 -3.205064 5.231121 5.3551517	2,3,6,8,9-pentahydroxy-3-(2-oxopropyl)-1,2,3,4-tetrahydroanthracen-1-one is a member of the class of anthracenones that is 3,4-tetrahydroanthracen-1-one which is substituted by hydroxy groups at positions 2, 3, 6, 8 and 9, and a 2-oxopropyl group at position 3. It has a role as an Aspergillus metabolite. It is a tertiary alcohol, a secondary alcohol, a member of phenols, a cyclic ketone, a methyl ketone, an aromatic ketone, an alpha-hydroxy ketone, a beta-hydroxy ketone and an anthracenone. It derives from an asperthecin.
5281168	1.7340648 2.4353886 0.41516766 -1.2183113 -0.8962573 -1.2776544 -2.3259063 0.95311636 -3.4784107 2.7734442 4.4080467 -2.149724 2.1422422 1.3739113 0.5303352 -1.880598 2.6812265 1.5758454 -4.1171927 0.5625939 -0.5106834 -1.2543321 0.083348244 -2.1398501 -2.0548253 0.2507353 1.2745178 3.8693738 -1.4980068 -2.5477571 -0.30462864 -1.1428006 -1.1881492 1.7642764 4.519884 2.8423088 0.41765743 1.3191376 0.6150495 1.2917514 0.7740948 -2.0295882 -0.14104892 -0.7157991 -1.5514593 2.0528758 0.5464566 -0.18627405 -0.4039028 0.11785437 2.1354272 1.506838 1.5216591 1.333926 -0.5356058 -0.8360034 -1.3276906 -0.3838451 0.4444322 -1.1662941 0.45836887 -1.466561 -0.5310079 3.059284 0.6280316 1.147377 0.8587816 -0.039429963 2.080417 -3.06595 1.7698584 -0.6831857 -1.8524535 0.14811875 -0.4898037 0.554751 -1.5373461 2.666952 1.2544242 1.4674892 -1.1023169 0.104402706 0.4650041 3.4025135 0.088306054 -0.44764715 -1.3452296 -0.9911351 2.8742764 -1.8818529 0.92014647 1.3863232 2.1028762 -0.34466425 -0.6870424 0.30877385 -0.062050253 0.02058229 0.62006617 0.44075167 1.0356064 -0.14112188 -1.5329914 -0.31036198 -1.8995714 1.9835123 -0.22055209 -0.044183455 1.3132826 1.333096 -1.9220173 -0.034823686 -3.487152 -1.9124417 -0.80862474 0.30155534 -1.836684 2.673695 1.8169152 2.5634375 3.4830413 -0.19625093 2.1496685 -0.117724255 2.1334026 -5.148556 2.8706062 2.7406504 -0.94940007 2.2428548 2.5165565 -1.5028743 -1.7858669 1.2992104 1.6160016 -1.1301692 0.6481888 -0.38983607 3.286653 2.0755444 -0.52070034 0.27290702 0.40898842 1.1886339 2.0572124 -3.9039876 -1.5328112 2.319665 -1.8249127 -1.0425494 -0.99989444 -0.4081876 -2.8302414 0.6752909 0.71818584 -0.7417219 -0.43151456 1.6069744 3.87998 -0.7094791 -3.2510848 2.7638159 0.2383233 -1.4147909 2.8854032 0.26165545 0.54375666 3.1776237 -1.439805 0.8163415 0.48741376 3.8025656 -0.40394926 1.1848726 -1.0819503 1.1825566 2.9694207 0.64575624 -1.431967 -1.5852461 0.6028374 0.4283003 -1.8639771 -0.2803278 1.3757192 0.39130285 -1.6427695 -0.34874544 0.31195515 0.8537323 0.57357746 3.3367105 1.0721493 -0.5764799 1.5012339 1.5520376 2.2177238 0.38899854 1.7075862 1.2473216 0.34117573 0.5042994 0.3564558 0.05039797 0.23190808 -0.3340586 0.29130515 -0.9234772 1.3916935 -0.31403273 -1.3161834 1.1416899 2.4686313 -2.3174472 1.3741095 -2.0198672 0.82421243 -2.218051 1.309813 -1.0893701 -0.9264623 3.1093411 -1.8308167 0.98218364 -3.0430534 1.7383648 -1.751784 -0.8129649 -0.8440013 0.97429776 0.97345257 0.64351225 0.65141207 -1.141859 0.8187196 -0.56640124 1.1019772 -2.0360355 -1.8414748 -2.525737 -1.7266767 -0.44361752 0.7783928 -0.7028657 -0.3162205 1.840473 -0.59347486 0.7423287 -1.4270079 3.0766425 1.6073095 0.3791872 0.50917494 0.4599366 1.0613346 -1.7905766 2.690233 -0.4553437 -1.7933598 -1.5683544 1.1926804 -1.6061146 -1.7603495 -1.6914058 -0.012190491 1.4206004 2.6133914 -0.5247033 2.562176 0.056930766 -0.8262116 -1.7239636 0.0639749 0.7644792 -0.8715762 2.628996 0.297465 1.550554 2.2187128 -1.1369792 -3.2738116 2.026123 -2.0265775 0.9280547 2.1457794 1.9352936 0.69030666 -1.180561 1.9657173 2.802783 1.449271 0.9057925 1.1873329 -0.222741 0.5834086 0.076253936 -0.2199584 0.8766754 0.474615 0.7592615	(2E)-hexenal is a 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices. It has a role as a flavouring agent, an antibacterial agent and a plant metabolite.
7036274	0.036875952 1.4876443 0.677905 -3.7352698 -2.8959453 -4.782285 -0.74307567 -0.007128358 -1.999184 1.1650306 3.629102 -4.0018253 0.61549836 -1.1027865 -1.0982299 -2.443701 -1.2834787 -1.5906743 -3.0151024 1.5199392 -4.3671217 -3.6632953 -1.5483357 -3.118042 -2.143835 0.30887005 2.3502734 2.740747 -0.9011708 -3.1987877 0.60828394 -3.906103 -1.2742337 3.0809846 2.8546407 1.9695506 -1.1102638 1.7295682 0.7643409 4.3694534 -0.6029451 -0.38360894 -1.0225625 -1.2156485 -2.6854458 -0.68522793 0.17691986 1.0380367 -0.98109525 4.213621 4.1192446 0.63972366 0.8982273 3.2851129 3.0153413 -0.11608932 2.426949 0.82293063 -1.3673362 -1.0383701 0.15704213 -2.4840117 2.2243402 2.8455966 -1.9479194 2.1119425 3.727436 1.2597932 0.6658573 -0.40093312 -0.08354895 2.3978467 -4.8660245 -1.8111234 -2.0767748 -0.54636 -3.2939973 0.14344823 0.1374147 2.2829683 -3.4165857 -1.4395859 -2.198075 3.08843 2.6385987 -2.2813408 0.050026774 1.5793241 3.2605417 0.36723274 -0.5847386 0.6965625 -1.1836317 1.8581262 -1.2480716 2.6427336 1.2785898 1.2063098 -1.8115304 -0.14033823 1.8880264 -0.69920766 -2.1603549 -1.7545929 -1.0371413 -1.6139381 -2.0539083 -0.59208405 -0.9521002 3.2254136 -2.3777187 -2.739023 -3.938061 0.27174985 1.9119432 -1.0012044 1.3768995 3.1255002 2.1505823 2.8174887 2.184684 -0.2527907 -1.1917944 -0.3649382 2.2445989 -3.512912 5.6868167 5.281065 0.0026036948 1.0225887 4.7456565 0.81016576 -4.717756 3.7496672 2.702138 -0.26161557 -0.1729902 0.066069365 7.0677376 0.37724906 -1.4880975 -1.79466 -1.0039678 3.0802932 3.932751 -5.602072 -0.14557813 1.8149617 -1.3339196 -0.35348922 -1.6971204 0.26698017 -4.6508293 1.173626 1.1858047 -1.7951239 2.830279 1.4962392 4.0105586 -1.5052539 -4.8524294 0.8073298 -1.4399928 -3.9662304 1.1701196 -2.9783762 4.0601697 2.7710218 -3.9601629 1.2505908 -0.16491769 4.630753 0.4053105 1.920783 -1.3235896 -2.1439843 5.0646143 6.3089504 -3.5022123 -6.5350046 2.6070318 0.4511644 -2.3219018 2.6138177 2.017787 -0.11409845 -2.5054226 2.0538578 1.759511 3.2840445 2.9434762 3.689426 0.9621223 -1.750594 -0.119146034 -0.4230188 2.3805006 1.6091473 0.8185211 -0.6650585 -1.533793 -0.45270368 1.2656269 3.3491926 -1.3839529 -0.7425688 2.7919164 1.4718919 1.6218958 2.0813076 0.17961381 -1.3512535 0.64878404 0.0981731 1.6207967 2.4655583 -3.1442955 -1.3047329 0.9626496 1.0451322 0.23480234 1.0769215 -2.874217 1.6261513 -4.9524026 0.6451509 -0.41773903 1.3119848 -3.4212813 2.3730805 0.26408815 1.7290645 -3.1955156 -2.3677888 3.3505068 1.2020756 1.9837778 -0.88717276 -1.4375764 0.19261366 1.264677 1.8494155 1.0261793 -1.3640513 1.1693811 -1.4706974 -0.19365154 0.025244243 -2.7261553 0.34630352 2.8375301 1.429593 -0.45115688 1.7416749 -1.2306312 -0.5520351 2.006748 -0.32752377 0.9292644 -0.1553453 1.2018836 -2.066911 -0.91267395 0.1126979 0.2362687 2.0263345 0.36831686 1.7046688 3.8567057 -1.9206119 -0.18207656 -1.2927493 1.411922 2.2393384 2.9373798 -0.98486465 0.94691485 0.50486565 -0.0038657188 -0.45168445 -2.7828608 1.5886438 -0.4174253 1.9092007 3.9935985 0.1944915 0.49277943 0.43971473 1.7801076 -0.53080475 6.346149 0.02393154 3.0680726 -3.7997072 -1.7068381 -4.847173 -1.8189611 -0.110041864 1.8934776 1.2230815	N-acetyl-L-isoleucinate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-isoleucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acyl-L-alpha-amino acid anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-L-isoleucine.
71661251	0.4616507 18.127201 -5.6954374 -12.966204 -4.320005 -20.117254 -18.010532 3.9974685 -9.192392 2.6953838 15.928868 -21.49148 1.3608571 20.552916 5.230206 -4.510745 9.245716 2.9159584 -20.388605 15.53141 -17.045462 -1.3617485 -8.303648 -15.831418 -10.134875 -2.4607155 1.5960715 22.427761 -7.3367586 -10.228593 3.4646528 -1.6016952 5.5155683 15.953471 8.823596 8.386239 4.0189085 3.0161958 1.004032 2.1680422 -5.2864017 6.345691 3.4264321 -6.419047 -7.497522 -8.965928 17.675629 -8.5081005 1.1096394 7.7449646 17.774748 -2.040265 3.5572386 8.268494 -1.1621796 0.3933071 0.038850136 -6.676318 -13.44112 -5.0590324 -2.4562929 -6.363892 0.57201517 13.735363 -9.07099 4.8731885 0.627527 7.5866375 1.1383109 4.848157 -3.2853804 13.034846 -10.2520075 -5.3321075 -4.2332306 -3.4320662 -17.292704 20.10719 14.489063 23.897413 -5.0040717 -10.321218 0.8634351 14.602248 3.201436 -9.950972 3.499002 -5.015708 26.592926 -11.124912 -6.779339 -14.138281 -4.1672063 7.1904593 -1.9745101 12.4918 -2.2072384 0.6374348 -13.718381 1.9357579 -4.2234654 -13.710931 -15.655588 -6.49319 13.17596 -1.5199012 -5.290732 -14.225712 -4.8526716 15.948742 -8.978582 -12.358032 -10.572462 -0.9976146 20.650635 -12.833972 6.7372565 8.023473 10.98292 16.227472 5.287267 -2.2879186 -15.664654 -0.7045119 22.514864 -22.040012 27.22373 17.319895 2.3598125 7.312653 17.270517 2.4448566 -27.164139 13.733682 22.93495 5.9529715 -2.7377682 -6.8326697 13.920303 16.250662 -5.829024 -6.357183 2.502213 14.702715 22.601875 -17.269247 -7.6455803 11.212696 -16.928822 3.1977618 13.671392 -5.2061844 -28.5314 5.6827188 -3.4523983 -5.174902 9.256546 4.020707 8.666082 -21.07692 -11.615783 -1.7779422 -17.841465 -11.390596 4.7289667 -18.570784 31.623352 10.770945 -8.413993 -6.5289235 -9.14259 0.123119295 16.618652 -2.8767517 5.284042 -9.697423 8.1205845 12.364396 -15.189018 -4.9198155 16.788464 -0.031872265 -9.16148 1.0501466 16.625834 -3.640193 -13.062721 9.981171 -1.5944169 6.961847 23.805908 -0.045271177 5.3123345 -13.383047 -11.972458 -6.605847 8.445737 -3.1365137 0.893568 -0.29091692 11.663246 -14.79317 6.199892 10.238715 2.2704957 10.908888 7.4333496 0.33560675 14.021176 14.38878 4.5737777 8.989502 1.6962409 6.839933 14.29929 11.914198 -4.1364756 4.6789603 -4.813606 -0.5487453 12.740921 -24.147402 -15.108723 -11.693696 -18.445372 -1.6960816 10.151779 -8.121194 -3.7967665 -1.2798654 0.4005044 15.636171 -1.1088111 -7.0141735 3.403733 5.1396503 -1.9038681 4.6568956 3.2102456 -1.2533137 2.9334073 -15.825307 -13.884317 -0.23256624 -4.1608224 -8.305546 7.9983206 1.5873221 -14.424246 3.4774008 14.96418 13.136809 13.299988 -0.54508513 -10.447848 7.3572526 11.174966 -12.457226 3.1155307 -13.149513 -7.120713 -8.80358 -17.220129 11.632096 -16.292343 0.13554168 -6.558937 3.7575326 8.2742815 6.921547 2.5314355 -6.2117224 0.8490936 20.127972 28.937513 -15.336337 5.80147 5.9254227 -7.238817 -6.7090425 -23.161795 -10.652174 -13.392421 17.642511 12.189368 -9.647247 2.5806887 -3.0273933 13.282477 -6.8513 11.325295 -0.101224765 23.183353 -12.956818 0.21201396 -17.772532 -1.2079654 -1.9828696 1.7806531 12.103603	Elbasvir is a complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C virus nonstructural protein 5A inhibitor. It is a L-valine derivative, a member of imidazoles, a carbamate ester, a N-acylpyrrolidine, an organic heterotetracyclic compound and a ring assembly.
137333727	-0.1607387 3.019477 -5.577319 -8.476307 -7.8542953 -2.9442608 -3.7881596 4.513949 -0.41373104 5.9321017 6.514556 -7.9483767 5.4470396 8.843115 4.0745254 -7.4024944 7.5033913 -0.84108245 -14.715503 -3.6118176 2.538339 -9.20599 -3.4802208 -7.0511446 -2.5840828 -3.09057 2.4596374 15.133598 -5.0556498 -8.185917 -1.1338612 -1.0345216 1.8722372 4.563086 7.8691163 7.2237496 -1.4669333 4.9380736 0.6052716 0.33137286 4.1789823 -0.4738357 1.72192 -11.284233 -6.2423916 1.5872859 0.94566876 0.71502054 -0.05307039 6.3761907 8.101653 -4.6832314 6.001455 9.967915 3.0566735 0.39932317 -3.7033489 -4.176534 -1.1050068 -5.0906887 4.8662305 -5.8935885 -2.031643 9.104607 -6.627497 3.1402104 4.6106415 2.5421717 3.0412085 1.9775925 5.7425427 2.1280477 -11.47086 -1.0817308 -2.3628378 -1.9491209 -6.472596 5.583585 7.484767 2.7699354 -3.5946944 -1.7636763 -1.9419208 6.8445582 2.1474 -0.7839238 0.4641881 -3.450399 7.4230986 -4.435008 -2.5563068 2.3258371 6.5314307 0.36654598 -0.8567026 2.8485508 5.485733 2.020003 -0.8250191 -1.3348477 2.3104398 -8.210589 -9.709112 -3.301889 -0.97053593 3.659853 -0.26586753 -3.5848117 2.6849294 2.2637174 -3.6868484 2.5457182 -10.082781 -4.9425 0.61054856 -3.4652612 -1.0167233 1.3280804 3.9033165 13.19665 6.702744 0.5761354 5.3128023 1.8528259 2.7389426 -13.484754 9.602919 5.626976 -1.9079115 7.990005 6.96428 -1.1653984 -10.67214 2.8879337 11.517931 0.88718385 0.11010679 4.0073543 18.10657 12.61321 -7.654367 -2.079807 -5.5054154 5.419444 7.4208136 -19.435509 -5.012849 2.9803424 -11.689218 0.15069583 -3.421797 -2.6002536 -19.757545 6.174098 3.7566094 -3.298781 7.4475164 10.047917 10.476244 -7.90972 -10.439261 4.554528 -1.7492521 -8.10769 3.1391869 -1.8022714 5.4562683 9.774872 -7.2456923 -0.37553692 2.8999877 9.673597 1.2070769 2.31059 -5.8101993 -3.502643 10.466987 9.56682 -4.138153 -2.334583 1.157793 -1.0344467 -10.155859 -2.5849998 5.370958 0.22694919 -9.968265 5.460704 0.8899444 1.8809606 3.5972083 10.75239 3.5524647 -3.2953286 0.30114642 -0.56302446 8.656981 -1.7242846 2.3684967 3.239206 -2.32079 -2.91645 2.6611109 7.3870063 -3.2387607 -0.9429519 5.214159 -6.0728483 5.4904876 1.8762188 -3.93025 7.1512184 1.2083279 -7.7292805 6.641306 -2.6132753 1.824326 0.958348 6.30962 -0.4574119 0.16013438 4.2807755 -7.6369314 4.651632 -11.479804 2.7115808 0.9768684 0.8266114 0.8112376 -0.47592238 3.5383067 5.6271806 -2.1271453 -8.26359 2.911581 0.6590272 2.1307278 -5.1202245 -3.683294 -8.726896 -1.4535408 2.5303564 -3.5968177 -1.7310903 -3.3948212 -1.481779 1.539274 1.7336391 -4.084412 3.5335553 3.8843822 1.375593 -0.9679885 1.2377957 0.7883851 -1.7681221 6.0666895 -4.28221 0.56120384 -5.246564 -1.7555832 -11.398412 -6.11053 1.3142107 -3.2433388 6.5085835 4.9382877 4.094791 1.9375049 -2.3775063 -2.001117 -2.1281447 3.651222 10.050041 0.7191541 2.4858572 0.56313777 6.931041 3.0660772 -2.6579423 -13.703993 5.862128 -5.1244373 0.77060986 5.9493976 -3.6681275 -1.9857088 1.678019 11.410419 5.793027 7.4253035 2.576715 8.701133 1.8170519 -1.9017508 -9.770002 4.4560738 3.4129138 3.429117 5.4208403	(3R)-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid is a sesterterpenoid that is 4-oxocyclohexa-1,5-diene-1-carboxylic acid carrying three additional methyl substituents at positions 2, 3 and 5 as well as farnsyl and hydroxy substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of terretonin. It has a role as an Aspergillus metabolite. It is a sesterterpenoid, a cyclic terpene ketone, an enol, an enone, a 3-hydroxy monocarboxylic acid, a 5-oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (3R)-farnesyl-2,3,5-trimethyl-6-oxido-4-oxocyclohexa-1,5-diene-1-carboxylate.
226486	-2.5075288 0.9792989 -0.08333732 -1.5524026 -1.4733593 -2.7487373 -4.4722767 -0.60777897 -1.7294134 2.6610763 6.1746383 -5.02433 1.9167199 9.050183 4.465567 0.30151024 4.8290977 -0.5369288 -6.932645 3.993445 -1.3958049 -1.5147648 0.8374119 -4.122748 -1.4919239 -1.3053687 -0.5605791 7.027231 -1.8697851 -0.47872165 1.3675997 -1.5209398 1.4975884 2.6938894 1.3737085 2.350375 -0.19291538 2.672614 0.556525 -1.2754205 0.1881457 -0.043755293 -0.93209565 -4.188614 2.5484734 -4.951823 3.7801623 -4.414321 1.4938102 3.8917503 3.716505 -2.0545375 3.2860231 3.5365403 0.17211571 2.1772864 -3.3022704 -0.49030414 -2.2405572 -1.3568716 -2.6913056 -2.0432308 -3.2030857 5.3353043 1.4388084 -2.739012 0.9997124 -1.0043802 2.1295328 1.968392 2.142771 -0.82802004 -0.5847506 1.8079356 -1.5295486 -1.2095003 -5.525731 6.9294324 4.9243927 4.967761 -1.2871488 -2.3593137 -0.6577414 0.7274715 1.6146891 -0.460922 -2.8299174 -2.832886 7.2147894 -1.6081202 -2.3517058 -0.5961147 1.6356215 -0.010326043 2.6022818 0.9344311 1.5168074 -0.2909218 -0.7432313 -0.05565247 1.2561516 -4.405365 -4.7432714 -2.307046 0.207685 2.583277 0.56306964 -4.8773036 2.2549272 0.6497945 -2.059053 -1.6735395 -4.4295635 -0.3821168 1.8441834 -1.4398875 -0.326652 -0.9667778 1.5280396 2.7356865 3.4290996 0.46250212 -1.2624273 -0.4960443 4.534856 -5.9808145 2.764955 2.037571 -3.4898183 0.620191 1.4322865 -1.2783537 -5.929626 0.9901018 5.2808065 2.267241 -0.4771522 -1.0383009 3.963645 4.092331 -4.2441506 -1.1694376 -1.7443396 1.9239002 5.3808355 -5.864054 -1.3366542 0.43500984 -4.5150423 2.7819088 2.9975402 -1.0713577 -8.923422 2.9935436 -0.24152349 2.915733 2.6855173 2.2452621 3.185803 -4.007407 -4.227472 1.2573704 -0.87200445 -1.6078382 5.7744737 -1.9008963 4.3269973 4.259727 -1.0797929 -1.2407495 1.0485575 1.2294374 1.9132187 -1.9833375 1.970249 -0.89450693 3.8372786 1.8709368 -3.1411712 0.5378134 3.053332 -0.30923682 -2.7242782 -2.1567461 5.0778537 -2.6009753 -5.0047307 1.5032846 0.6753403 1.9870443 1.7107154 -0.45651433 1.1385599 -0.5526647 -2.2677395 1.4492878 2.4248605 -2.1846716 1.9587779 -0.14679459 1.1457123 -2.5990143 3.135545 1.8088778 -1.0839088 -1.5852025 -1.3646865 -1.2256647 1.7913055 1.9304547 -2.3105452 3.533452 0.018015154 -2.4274757 2.7737558 -0.7826216 -0.4720202 1.7988027 1.5843152 -0.9927694 2.6104825 -1.9402739 -2.9294176 2.130385 -5.702636 -0.20103547 3.407225 -1.1871794 -0.8894528 -2.480361 1.6921993 4.0100965 1.0745789 -2.9840899 -0.15116183 1.1378217 -0.4809652 -0.21852852 -0.5015217 -1.5745306 0.455281 -1.9314324 0.51915735 -1.9989389 0.79750884 -0.034238845 1.4833341 -1.0390112 -1.2494624 1.7246549 -0.826137 3.2275677 3.5522678 -0.4696809 -0.7612004 -1.8394243 1.06886 -4.429572 0.35219592 -2.7842207 -0.5517788 -3.2885292 -3.5635087 0.34877872 -3.8346546 0.73663145 -0.18225732 1.1296285 0.55370414 2.9418695 -0.16123706 -2.7514582 0.9132285 5.02396 4.620264 -2.1762424 3.2551026 4.959569 3.046695 -1.6714789 -7.599356 -3.2963796 -6.706561 3.714142 4.8335953 -3.0287633 2.6494188 -1.0878487 4.120208 0.24289589 1.319445 1.293209 5.646002 -0.62625784 1.8970562 -1.4076251 -0.089520425 -0.87826574 0.91576594 4.1892047	4-allyl-2,6-dimethoxyphenol is a member of the class of phenols that is phenol substituted by an allyl group at position 4 and methoxy groups at positions 2 and 6 respectively. It is a member of phenols, a dimethoxybenzene and a phenylpropanoid.
15931626	0.7058824 2.7068393 0.024629563 -4.8375273 0.51216274 -4.0525956 -1.0477111 5.4640417 -4.304255 3.39567 3.4399233 -6.304578 1.0904148 -2.0286574 -1.3654463 -3.7105951 0.13058427 4.676346 -7.394168 -0.29939562 -3.5710974 -2.937843 -0.6012702 -10.052911 -2.052878 6.196984 0.8840091 7.1062393 -4.4443765 -4.2782464 -0.18541892 -3.7117763 0.4916654 5.3002453 5.529089 5.774914 -3.6031508 11.085049 -1.5532724 6.346565 -1.9154367 -6.8910837 -0.22271357 -1.1925724 -8.35333 0.98034143 -1.5001248 2.181154 -1.4165194 4.804301 5.237094 2.7801743 5.032981 4.574313 3.3477674 -5.088902 -0.11132555 -1.4100349 1.0220795 -2.2725942 -1.1083013 -7.785596 0.5907266 9.27471 3.2650638 0.7980294 -0.39076918 -0.10951448 3.4407032 -2.8672261 0.9616854 -0.5149108 -3.0811088 4.668082 -1.6250273 -0.32044312 -0.8954435 3.8955007 1.2484506 1.651785 -5.6144466 -2.7658458 0.6019186 5.2744555 1.4428577 -0.60641253 1.4851671 2.3636684 7.7190194 -4.497877 1.5025074 6.079461 5.081054 -0.29233545 0.2864768 -1.6992816 0.81048745 -1.1365068 3.41439 4.8208303 3.8798885 3.2792802 -4.4045267 -1.3056787 -6.853756 4.051564 0.6511982 1.2203474 3.6691363 6.1294074 -3.9090667 4.476509 -6.872254 -1.420648 0.14382866 -1.0588828 -0.23589194 3.3904119 3.706387 8.171381 8.287226 3.4393835 -4.956349 -0.97900623 2.5455356 -11.092834 5.366016 7.7272 0.086869955 3.8095021 8.728472 -5.444648 -2.931784 2.377581 4.776107 -2.3451111 3.953707 1.9395819 11.293269 -0.14061907 -5.0784955 1.156671 0.78599465 4.851048 8.216833 -11.558139 -4.6567936 8.417939 -6.8579836 0.7168234 2.8532805 -0.9337742 -6.121376 1.7488799 -3.6194034 3.0672138 5.3361006 7.369634 11.542178 -0.5030068 -8.660872 3.0080295 -3.9148211 -5.541864 5.569892 0.28834373 4.35899 7.7488103 -3.705226 4.9711013 2.8410468 6.024334 -0.57526886 0.51356876 -1.9313322 -0.84642583 10.556512 3.364108 -9.420863 -9.574444 1.7277663 0.027295344 -4.174771 1.2926877 5.938353 3.6838546 -2.6122322 0.19672479 3.9929328 6.5347886 3.1291616 9.69166 -1.6480153 -0.86335987 -1.3931706 2.0052629 1.6143316 5.6886377 4.6505675 1.0033385 -6.913211 -0.77695966 2.990644 3.0478632 0.9088725 -6.102504 1.1832628 0.86774343 0.9415602 0.47039455 -2.8640332 0.7694595 4.4522166 -8.260099 1.7805011 -3.0511386 -5.6595683 -1.9240535 7.191938 -3.1441786 -3.0414858 5.611704 -4.849251 4.4055915 -13.322437 2.2250357 -3.7401247 0.96955377 -5.752737 5.93817 -0.5876483 0.9802035 -4.8093925 -2.9393263 0.17426473 0.5457294 8.404637 -0.39444295 -3.4244583 0.4350651 -1.5752964 -2.6190076 1.7764057 -1.7272471 1.9501675 1.9800836 1.6015503 -1.5318632 -3.7460234 6.049266 5.4804735 -1.1777844 -1.3323894 2.5093172 0.9229126 -2.7496028 5.652188 -6.3656893 -5.112005 -3.3540883 0.87726885 -5.4992056 -0.65613437 -3.5708306 2.6654973 0.103261225 1.7976841 -5.5945363 5.915408 -2.490458 -5.279943 -2.4530559 1.6191158 2.6127725 -0.102253035 8.564933 -3.31147 -3.1671073 4.5566626 -4.108362 -5.823087 -0.46758288 -2.08632 -2.7593591 6.40843 2.204822 1.0077409 -0.259882 5.894319 5.101469 6.4532824 0.7257179 4.132362 0.30398962 1.8127757 -4.4579754 4.7815027 -0.6492874 4.6296005 4.075745	16-oxohexadecanoic acid is an omega-oxo fatty acid derived from hexadecanoic acid. It has a role as a plant metabolite. It is an omega-oxo fatty acid, an aldehydic acid and a long-chain fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 16-oxohexadecanoate.
132133	-2.1011548 2.1289701 -5.4382153 -9.317238 -7.3438 -7.256672 -4.7412333 3.5383012 0.8032122 5.106708 10.647365 -11.019722 4.2469916 11.756421 7.694135 -5.42025 9.159282 -1.5398675 -19.939013 -2.0080504 2.2408974 -12.505174 -3.2132125 -8.96931 -0.5171156 -5.0982194 3.5849383 18.018229 -5.1224375 -6.416643 -1.0224105 -2.2902012 2.8217268 3.559822 5.649042 7.8285904 -0.6293677 5.326261 2.2285573 -1.7847313 2.1933398 1.451867 -0.74713933 -15.029575 -2.499712 -0.38743973 4.5303526 -2.7075465 1.5917244 10.499591 9.702388 -4.5228677 6.3609924 11.241995 2.0779788 3.1078196 -8.195361 -5.065108 -3.8346171 -5.6716247 2.187322 -4.6478896 -2.2084088 9.311373 -7.190186 1.6899383 7.1385007 2.4093783 1.269428 7.5587473 7.09417 -0.31023306 -11.711399 0.66014224 -3.1807601 -4.3358345 -10.313752 10.183915 11.078121 7.3117247 -3.3540275 -5.1421633 -3.8564746 5.0707574 3.341632 -1.928921 0.57268727 -4.6478853 11.03284 -3.6913207 -3.3953075 -1.8453481 3.9546459 0.32706013 0.087674215 4.634727 6.6748314 1.226882 -3.291075 -2.6545675 4.9002333 -11.889418 -13.954972 -4.9096384 1.3507966 3.3755627 -0.69845027 -4.7940154 1.8109884 0.44418275 -4.9142675 0.03409504 -10.414511 -4.0325146 5.349146 -5.610775 0.652409 0.7475809 3.1678214 15.57501 6.1173954 -0.020419002 1.1899792 0.4453273 6.0817432 -14.06652 11.253666 7.3059235 -4.1997633 7.670853 7.9129124 -0.29966104 -15.378191 4.6560483 16.558872 4.661879 -1.3731041 2.0415156 18.711937 14.614486 -9.396592 -4.833175 -6.8312535 7.58423 10.072199 -19.796593 -4.2066627 1.5074235 -12.036188 0.18617997 2.0806577 -1.6999726 -24.353123 6.285186 1.5979694 -1.5575628 10.757903 9.12521 7.5742154 -9.831075 -10.742086 4.5867877 -1.5220009 -9.302281 6.487233 -4.19383 11.01237 10.223004 -8.534708 -3.865824 2.494496 10.701569 5.3157835 0.6597212 -5.088509 -3.2034419 10.650956 9.438897 -5.7546515 0.007783398 2.6084592 -3.2430441 -14.159877 -5.013795 5.3888927 -2.820464 -11.351431 8.296685 0.03496991 1.8329117 5.49667 8.515883 4.1920505 -1.0071359 -2.2267218 -0.058950305 10.044949 -3.0899992 0.7874089 2.1634214 -0.9863861 -7.9985886 2.5936453 8.434378 -3.4666758 -1.335529 4.3085012 -5.3848333 6.1601677 2.7174444 -4.6044874 8.721427 1.6184481 -6.9109297 7.3595786 0.26513788 1.7061772 3.714968 3.7778249 1.1571891 2.0377326 0.52568763 -8.450194 4.630234 -11.153797 1.4717227 5.7316656 -1.1366663 1.6736664 -2.8009233 5.1100354 7.7177052 -1.1932817 -8.512017 0.65374756 1.6792014 -0.63802606 -4.8680906 -3.5311167 -8.924811 0.7429239 0.9273325 -4.6316795 -2.5623326 -0.8066888 -1.8286686 2.6978166 2.8330734 -2.2181752 2.9050148 3.1235232 4.478042 0.48908597 2.0886304 -2.9756644 -2.9358346 4.1248045 -6.666574 3.383432 -6.0957813 -0.6349423 -14.490618 -6.578037 2.626122 -6.4729114 7.421542 3.0147114 7.188505 2.686267 0.13490866 2.035566 -4.457817 3.5267384 16.042244 5.476521 -0.33075166 1.2988522 9.788665 3.580224 -1.9220151 -17.426826 1.3397868 -7.686769 2.6567588 7.512702 -6.995473 1.8381424 3.0986178 13.413653 3.1903589 7.2352448 2.4641554 11.001918 1.1472733 -0.9524608 -11.26759 4.5841794 0.7891245 5.4147344 6.653939	Drummondin E is a member of the class of resorcinols that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a methyl ketone, a member of resorcinols, an enol, an enone, an aromatic ether and an aromatic ketone. It derives from a filicinic acid.
11738774	0.32539645 7.3692822 -4.3427544 -2.892553 -2.6476753 -5.3120537 -4.3891926 1.4087682 -0.17778586 0.5957319 7.5905485 -6.60906 0.66127557 11.095221 2.7530606 -1.6131022 7.113559 3.8478553 -10.314817 3.3268914 -1.5198712 -6.1692967 -0.4397802 -3.0243466 1.0835692 -1.9688493 -1.2542198 9.073817 -2.1109014 -4.0131245 -0.7637146 -0.20971489 2.5535288 4.071168 1.7579086 4.6288223 0.0052343756 2.9311001 -0.83579594 -2.3058214 -1.0378451 1.628901 3.04862 -8.623125 -0.22185025 -2.5029087 7.135288 -4.4606986 -0.42623982 2.391385 6.740173 -0.35001296 2.1765935 4.699216 -3.4410858 4.3117723 -4.923067 -3.8440127 -2.9894776 -0.79756916 -1.3138874 0.60245836 -4.406878 3.2871938 -3.7567737 -0.08627531 1.8129998 6.380262 -4.5652823 5.4748445 1.845556 0.6814356 -1.5056632 -1.0776801 1.0673028 -3.8643966 -4.7097464 10.131648 9.967733 11.158107 -0.025750786 -4.256113 0.05925744 2.9470687 -0.92211926 -2.6506548 0.45642585 -5.678886 9.397524 -5.1799006 -0.09127265 -4.388903 -3.869713 0.7322161 -1.2922221 4.7237744 0.9904909 1.353736 -6.1263213 0.8182431 -1.069426 -9.180886 -8.70197 -2.0185714 7.5504475 0.71922344 -1.6692979 -4.5629373 -0.29729664 1.1731836 -4.6221256 -3.4064176 -1.0270331 -1.9737698 8.53313 -3.0365672 1.9772375 -3.0991883 2.6863763 6.922097 3.2903912 0.27591455 -6.6645837 -1.4452753 9.606756 -6.369368 6.2738466 3.728981 -1.3791202 3.8588736 3.9266605 0.91909015 -9.29119 -1.6136464 11.700536 6.1957016 0.27492347 -1.5352405 3.408735 10.526748 -4.059215 -1.8140473 -3.5404418 4.0721045 6.128221 -4.7550797 -6.290396 0.7103874 -6.11863 0.355566 7.970812 -4.292618 -15.677623 3.251467 -1.8945448 -0.28617895 5.434781 0.0390386 -3.2852163 -7.909604 -0.28571326 2.0619595 -4.575275 -2.210306 3.7406213 -3.7195828 10.635574 3.8833363 -3.0899 -6.288911 -2.1182811 0.9527507 4.910796 -3.4964156 -0.16577777 -2.6860232 3.0896993 -0.3331286 -2.7844481 5.493522 3.7156231 -1.6463803 -8.68337 -3.245461 2.2688825 -1.6259692 -8.905206 6.663366 -1.1307248 -0.8952866 4.1002417 1.7442331 1.8652947 -2.9917614 -6.383547 -2.4018714 6.2486296 -2.5871553 -1.0909473 0.46579427 2.2130134 -9.631151 2.2555401 4.082337 2.6833837 3.6922693 0.6665573 -3.6716373 6.634553 1.7314781 0.74178225 9.324087 0.80451787 -0.008503497 5.032117 -0.16236307 0.12716955 3.2439923 -0.6200787 -0.7199923 2.5697374 -8.491724 -3.4546008 -1.7969828 -5.5353107 -3.1721573 6.4574594 -4.3905435 2.766223 -4.990687 4.4553256 8.1244755 4.020742 -3.5555534 -2.6948326 0.21207099 -2.5131018 -0.61889076 1.3989507 -5.560387 -2.0445395 -8.331876 -8.697555 0.44508216 -1.1574743 -5.5956416 3.4023151 1.4354967 -2.6043477 -1.4735073 3.4577932 6.033242 2.8730645 -0.39273214 -2.829049 -0.48699415 5.084266 -4.360015 3.0867136 -5.3952193 -2.12156 -6.6826 -7.06862 3.8543687 -6.189498 -0.9887352 2.884662 0.8221569 1.3507514 1.9507866 4.210808 -1.1108383 -0.13834444 12.499051 8.831302 -1.3074017 3.8825989 4.8169427 -0.03421223 -3.652167 -13.392697 -9.010612 -6.26644 7.4042544 4.9226923 -6.089941 0.56601185 0.3173381 9.6585245 1.8903898 0.038119256 -0.15375617 9.792226 -0.5870453 0.7756014 -7.202493 4.724244 -1.5487472 2.539309 8.370707	Tetrangomycin is an angucycline antibiotic that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 3 and 8 and a methyl group at position 3 (the 3R stereoisomer) ring system. It is an antibiotic isolated from Streptomyces sp. It is a member of phenols, a tertiary alcohol, a cyclic ketone and an angucycline antibiotic.
135398642	4.607665 13.939635 3.0198228 -0.7661369 4.4109626 -17.530622 -1.4081702 10.998074 9.877931 4.466427 8.59064 -9.105055 -4.7523584 10.911001 3.7626998 -5.2804813 1.331021 -0.13755608 -19.73212 8.3868685 -13.009157 -10.789419 -13.813128 -4.2204695 -11.126243 2.2968528 -2.716583 7.4891453 -2.9308543 -8.063667 -0.8627659 -0.36611834 2.8696837 4.822986 14.049784 1.9170845 3.0300112 8.328887 0.28187826 -2.0876455 -9.08967 1.9838902 -2.9969475 -5.2597504 -8.318517 2.4019356 5.8918395 0.18258525 -1.3116869 1.162183 15.092956 -4.52857 8.763284 5.9449005 12.039611 -5.5080934 -2.0767791 -3.9777558 -10.204183 -5.3793564 2.9201593 -4.6716332 4.0493183 4.3208184 -2.66661 1.2409198 3.175194 1.6356988 4.104948 -2.1620817 1.2230048 4.2396626 -11.251099 2.127058 -1.1060649 0.32966566 -13.3941555 6.4824357 3.0131712 3.5771623 -2.1901228 -7.8206887 -0.2161536 1.8802391 -2.1955054 0.21978994 12.634074 5.423002 7.482229 -5.421668 -3.0086741 -1.290738 2.5624864 -1.97063 -7.4613714 1.0614113 10.411633 -0.585044 3.0420218 -1.3301289 5.178538 3.9699214 -10.522233 -0.6684146 1.7312522 -3.6377716 3.9323316 -3.0362644 4.652055 11.433514 -9.42181 -3.1679053 -1.8648074 -1.0851542 14.359935 0.0056847334 -0.76684415 -2.851444 12.479726 5.5115604 13.492112 -1.595602 -20.626656 0.13318034 7.913563 -14.430505 18.254457 9.57177 0.16015989 11.511225 4.970991 2.2994387 -12.153788 10.166319 19.18009 3.7245507 11.586536 -2.2079952 14.27519 12.293388 1.6215093 -3.206722 1.4278864 8.963865 17.222235 -8.43275 -0.88857627 17.680523 -12.624692 1.2532053 10.741347 4.219565 -18.949722 -3.2884116 -0.22577132 3.4818485 13.492692 11.162411 10.936577 -5.266974 -5.6066294 3.2850235 -15.603661 -3.8280258 5.0842175 -11.403516 18.818838 4.3142924 -10.318195 -2.1926723 5.739761 5.8430514 9.311446 -7.416377 -0.10904829 -4.1109867 10.581799 3.8736408 9.33597 1.6722183 -3.8289943 2.0829542 -3.60728 -4.8246765 4.7911916 -4.6159472 0.81947184 -2.3054445 0.5103553 -4.3617253 9.99495 7.431624 1.795029 0.071046755 -7.50802 2.5309122 1.5216168 -5.1218038 -5.9810014 -1.1985056 -4.8369713 -7.576069 7.845339 11.917414 5.1360054 5.8530884 0.76813424 -2.685371 8.905531 11.08723 2.3937902 0.8152974 -2.871492 5.219494 -3.1451058 5.2656627 1.6537004 5.1701145 7.272547 -1.5952135 -3.5834606 -11.279011 -4.7009125 2.4401953 -5.985178 -10.58263 -2.3216646 -5.0140877 2.5028136 -4.2870603 -3.1441762 7.465485 1.353832 -0.7113713 -0.7924963 -1.9028487 10.613427 -3.720486 -1.4969589 -3.7145534 2.954319 -5.26298 -4.4029827 -4.8454146 9.770081 -0.66998607 1.6830869 -1.6698526 0.36755046 -2.7603257 5.9482694 4.535148 3.5309613 0.6126932 0.6865928 8.074323 -1.1881884 -13.931071 -4.0621686 -1.5813191 -2.2836065 -2.4897017 0.2249873 0.24212576 2.7568562 -3.978359 0.83276933 1.6141174 2.5247846 -1.7031792 1.3810407 5.8684487 7.607784 -3.8001297 15.059652 5.3226495 4.4259405 -10.234969 0.43022633 3.8169785 5.850482 -8.728411 -7.4599214 -0.5857849 6.9504323 -9.666246 -0.9423308 -7.502322 3.2995303 -3.1253757 6.462903 0.38560787 8.611992 -5.9056516 3.5700254 -5.9984913 -6.309778 3.3233254 2.9486248 5.838177	ITP(4-) is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ITP; major species present at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ITP.
16043216	10.935678 8.07673 -1.8620553 -0.7396474 -7.220548 -3.4061735 -7.0519843 0.8805963 -0.6252989 13.048847 8.884828 -5.913103 -0.8804446 15.879503 2.260379 0.33366472 19.994593 -0.94221234 -10.897966 6.0404754 -6.118871 -8.706942 -9.811581 -4.829364 -10.553384 1.1375921 2.3129494 19.055841 -0.6404278 -4.5921926 2.7345996 2.0034027 -0.6594893 9.452758 15.404392 -1.7709947 1.927887 3.0747588 -5.394955 -1.304269 -7.164098 1.3430629 14.706252 -1.6384411 -3.096276 -3.4856744 4.464772 -2.3571374 -3.0386007 4.9330015 8.355764 -4.3788824 7.2025914 0.9913957 1.8685561 10.870196 -2.0225954 6.9987426 -0.39425063 -0.9485058 8.985566 -8.275704 -5.116304 15.248309 -1.4041283 -3.9482586 3.8270493 4.3481436 3.3556802 -6.511308 -3.2292151 2.3807108 -7.197433 -0.67443 6.523474 -4.040078 -5.0497456 15.330822 7.4815397 4.0518055 -4.1013017 -1.2666776 0.7880275 11.54176 2.688586 -6.507439 3.6689377 -6.7971077 16.31672 -8.037053 4.830493 -2.0092163 -3.6761546 2.5581057 -5.48221 5.1810904 -0.7288217 2.4962792 -4.158083 -1.2989647 3.9658887 -10.076509 -8.955157 1.7732965 8.614833 7.397817 -8.3070345 -2.9386928 -1.9093976 10.386809 -9.366613 3.9603071 1.9958732 -4.9896703 7.3739047 -8.034104 -4.334038 -1.6921214 10.201807 10.581617 2.8765216 3.8566887 -3.0508518 -3.3781428 8.635365 -13.770069 11.275016 5.027836 -4.504585 11.662573 2.2275405 -0.7400649 -13.521663 3.4931927 12.9219475 2.3800185 5.9514923 4.6827965 9.279648 9.890324 -6.6663675 -1.0761862 4.180029 8.240425 4.588576 -5.9422174 -9.819969 10.167278 -7.3068914 -0.558126 -4.2678657 -3.562044 -10.09054 6.1650047 4.7663603 -4.314473 3.960816 6.3855658 8.963671 -6.298871 -6.90454 3.5431843 -7.679984 -4.666505 -11.3924675 0.56941986 14.058185 6.2657437 -4.81256 -5.017004 -0.8510296 7.918973 1.6580111 0.0792826 -2.8685963 -2.8657405 -0.26119688 8.692575 -1.513414 7.708786 -1.0217837 2.62723 -8.4276085 -0.5583847 4.459109 -2.352738 -3.9105115 -1.684721 2.3391616 1.6420275 8.926702 6.3348207 5.7201624 -5.036859 3.5612674 6.911239 6.7696705 -3.6186843 4.2280293 7.0932326 6.094264 0.36424956 5.5725846 7.7937183 2.6009605 3.5418546 2.490558 -5.5121713 2.9397333 3.5039947 4.4107084 -0.002942279 -3.475727 -6.0574427 3.7905629 3.9938347 2.4575884 -6.7234154 0.35066453 1.8791211 7.1003795 -6.7312775 -3.5869553 0.6639577 -4.1282477 -9.487035 -5.562151 -0.7012861 1.0855299 5.58741 0.960751 -0.43623316 8.791008 0.74393487 0.96049607 2.3667316 4.2142177 0.9350147 -3.1088188 -12.752491 -6.019396 -5.127148 -6.6464806 0.23399153 -4.8894863 2.3897371 1.0879396 3.9305027 -4.42022 -4.248493 4.9314404 6.53017 -0.49551994 4.1921215 0.5451904 7.4370136 7.3382688 -8.067484 -2.4856894 -0.85049534 -8.629685 3.0523643 -7.0945063 -2.9003763 -10.295901 -5.4551563 4.8090496 -2.131555 8.213755 2.670132 -1.9164814 -3.2474732 -3.2994342 9.845103 6.212903 -1.2079763 -3.4076176 2.3203723 -3.5930004 -7.5053816 -16.20599 -3.2186666 -4.735485 0.9663681 0.17842515 -8.690637 -13.824894 -4.3409567 13.114568 7.6571593 3.06707 -2.8688302 16.218454 3.5309994 -2.524402 -14.261053 4.1556077 -1.8944064 0.88381755 7.2567816	AMCR277A is a hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23S stereoisomer). It is a superagonist of the vitamin D nuclear receptor in vitro, but is as calcemic in vivo as the natural ligand. It has a role as an agonist. It is a hydroxycalciol and a member of oxolanes. It derives from a calcitriol.
1549236	2.0870528 2.2474043 -0.044011027 -1.8449602 -1.9470648 -3.4587364 -2.882616 0.36279726 -3.1084914 2.2900836 5.1285424 -2.0450506 3.083827 1.2661533 0.92592406 -1.7891113 2.6596563 0.7938877 -5.018556 2.2995186 -0.21817344 -2.1915205 -0.198957 -3.2680047 -2.7911868 -0.55493927 3.022578 4.461696 -1.8757074 -2.3453417 -0.9933734 -0.56314474 -0.87910527 1.9443786 4.8609586 2.5976005 1.1043001 0.4564316 1.7402593 0.92820174 0.8987458 0.10029212 -0.47912455 -0.14618006 -0.94704926 1.3520787 -0.46720356 -0.8306786 -0.61367816 -0.9276763 2.5362256 1.433089 -0.23739569 1.3090764 -0.88465303 -0.11834851 -2.0807235 0.9705992 1.2012434 -1.5316186 0.69630367 -0.531801 -0.8008746 2.376939 -0.68098754 0.87898624 1.7554783 1.2323762 2.5035787 -2.8710523 3.3466873 0.68654805 -2.6166341 -0.7396209 -0.9021994 -0.8301754 -4.1904554 2.7853582 1.6598432 2.8280156 -1.3423389 -0.17554604 -0.28494266 3.9788113 0.68978477 -1.5678669 -3.8419046 -1.3005717 2.979574 -0.8452931 0.6486247 0.3859328 2.308042 1.0765996 -1.4353738 0.19876325 -0.46569654 -0.9878502 -1.7297981 0.28157568 1.9296808 -1.6204648 -2.0620444 -1.0467987 -0.5048952 2.0378504 -1.1129827 -0.24377759 0.6880722 0.5178536 -0.168207 -0.7832976 -3.6729681 -2.96097 0.12827457 -0.7171901 -2.7395787 3.481276 1.2759708 2.9059546 2.458524 -1.4083974 3.1514988 -0.2576898 1.8484473 -4.338896 3.3214881 2.2291214 -1.7039894 1.4949547 1.0299258 -1.3634577 -2.7929153 1.6665177 2.342066 -1.4444773 0.5140497 -0.3899393 3.9578555 2.4171793 0.7783135 0.5105307 0.50066715 1.2503899 2.760784 -5.437603 -2.1229732 2.3884106 -0.7140887 -1.3919264 -1.9181597 -0.75583035 -2.260773 1.6019168 2.141769 -1.4667649 -0.9634055 2.0885868 3.5878747 -1.4169781 -3.4288545 2.895424 1.5341814 -1.0112005 2.4069498 -0.46249568 2.1009657 4.3626633 -1.1331059 0.077740304 -0.8683348 4.209906 -0.022359535 1.8817269 -1.7063222 1.4106317 3.628345 1.2321349 -0.36210123 -0.38708755 1.6912117 -0.7865887 -4.1370463 -1.431252 1.1495515 0.46920982 -3.4533417 -0.54151 -0.55026186 0.8091624 1.9830506 3.2191074 2.0808735 -1.2608683 1.9508196 2.545366 4.5597043 -0.96258473 2.2106636 1.3258381 0.9337293 1.1964436 -0.15202032 0.40503845 -0.6710607 -1.2544628 1.5783942 -2.7144725 2.0853174 -1.257265 -0.15655003 1.3279599 2.5828161 -1.6755602 2.883254 -1.3244623 0.73686075 -2.9288042 1.1662757 -0.294455 -0.1810299 3.4366167 -2.1632264 1.3665563 -2.4418526 2.0644703 -2.0816596 0.46106207 -0.14436957 1.6787565 1.1110387 1.7285216 0.89976126 -0.70616525 0.44266015 -1.8106401 -0.8211417 -2.2608235 -2.627375 -3.4374611 -2.112154 -0.34223926 -0.36783993 -1.1825507 -0.6915349 1.456028 -1.4008962 0.45655984 -1.7490245 1.4164248 1.780233 1.4138262 -0.37423453 0.16356242 0.16217418 -1.679488 2.8158612 -0.2673393 -1.5051322 -1.8620925 0.8601535 -2.1525106 -1.8183664 -1.7250569 -1.4138329 1.6047561 4.471013 -0.019047491 1.5498728 -0.40366128 -0.98555124 -1.4001763 1.0222785 1.4136525 -1.582191 2.1791172 0.012205407 1.985066 0.18100172 -1.1895099 -4.0174994 3.7720742 -1.175432 1.2457469 0.25781047 1.6015857 0.40025818 0.21163641 1.4693282 2.5928814 1.938469 0.45508528 -0.5016923 -0.1204467 -0.35798618 0.096229725 -0.42523852 0.9281961 1.5834401 1.4936156	(2Z,4E)-hexa-2,4-dienoic acid is one of four possible geometric isomers of sorbic acid, having cis- and trans-double bonds at positions 2 and 4 respectively.
26195264	1.7591536 1.8050065 -1.3242582 -2.0490074 -4.187875 -2.5763414 -2.7442627 0.08065472 3.2556946 3.8614547 3.2277455 -3.0661886 -1.7817596 6.613745 1.4009424 -1.011568 7.269407 -0.6545962 -6.471998 4.111496 -1.8583517 -10.3962555 -7.0415397 -0.54638994 -4.0126653 0.7006592 -0.72446597 7.0249004 0.6454519 -5.340881 2.8027768 -3.6269062 -0.5238565 4.806357 7.149311 1.1714237 -1.3851469 3.828937 -3.0538194 1.0012333 -5.178129 3.6494565 7.946813 -1.6683389 -0.3232222 -2.4755006 1.7452171 -1.065213 -3.1124494 3.0960283 7.5658665 -4.4946485 4.464071 2.6622245 2.0220969 5.0210834 -1.5686971 3.2410598 -1.8371223 0.786817 4.463042 -4.8305006 -3.7142117 8.379302 -3.0033681 -1.1026566 4.1384125 4.865753 0.68152213 -2.0949147 -3.2064385 -0.03608905 -5.7180204 -2.6866713 0.9939912 -2.8282456 -3.7353497 6.9462366 3.2263122 5.1282268 -3.065467 -1.9761317 1.3334033 5.057463 1.5730054 -3.3456943 1.4175029 -3.0949519 6.3792915 -2.2200112 0.40261367 0.92346305 -2.7172894 0.8991462 -4.4096704 3.2001362 1.5462873 2.6375737 -3.9874067 -3.1821086 2.406785 -7.245826 -4.9747233 -0.6063242 5.2560444 2.6133184 -2.2731676 -6.6065726 -1.9515543 4.361202 -3.5514288 2.4171033 -0.11428362 -1.1913025 7.2052693 -2.703476 0.6689674 -0.97998583 5.955933 4.21268 2.7918303 0.42586648 -2.90638 -1.9266143 6.8397474 -8.454864 7.257115 3.0012565 -1.310253 3.6607955 1.3301139 2.2872877 -6.9683623 2.8051023 8.199405 4.075566 3.0810947 0.18695751 6.9365544 6.3795004 -1.0004867 -0.7384664 -1.3645216 2.0054457 2.4763618 -3.5931509 -3.2224944 3.539846 -3.2704532 -2.3636916 -2.0759485 -0.201444 -6.067841 0.66887015 2.886005 -1.6922896 4.974164 0.823371 3.199336 -3.4730651 -4.5917373 1.1888618 -2.2593522 -0.79610693 -2.6612327 -1.8940965 8.279014 3.0554194 -6.887834 -3.3933344 2.170663 4.22872 2.616796 0.35493284 -2.8374827 -2.2685995 0.54839236 5.0231285 -0.13854879 1.2904314 -1.9042786 1.7852752 -5.9477563 -0.7898881 0.9771652 -1.9121189 -5.041009 2.9614244 2.323404 0.98779476 5.4000483 1.7895048 1.2133033 -0.81603956 1.0218586 -1.0852509 4.377445 -0.4538681 1.709812 1.1024483 -0.84990984 0.10531506 1.7768459 7.9394426 0.9926049 1.5734041 5.1442747 -0.9511065 3.0592554 4.125302 1.4028416 -0.6471816 -1.7978965 -3.6611633 2.260621 1.7174492 -0.8106197 -1.8399391 -0.39130843 0.66996044 2.8987548 -4.279795 -4.2216687 0.47535592 -2.7111042 -5.394673 -0.11671646 1.177005 -0.18070492 0.59042853 0.53530693 2.6082892 2.0204668 -2.092134 1.6054038 1.1532738 0.79148364 -0.29773948 -2.4256723 -4.946866 -1.745985 -2.1388285 -5.023531 1.6489893 -0.8716886 -3.5199685 1.5749427 3.5975084 -3.7430243 -4.7177906 3.5734143 1.7215239 -1.8147229 1.6665547 -0.23792833 4.1845746 4.1220255 -3.9994922 1.5267949 -1.3662943 -5.0766325 -1.6217642 -3.586965 -0.13195556 -3.6938248 -3.1905782 0.121040985 1.1513289 4.1126847 -0.28137428 1.4657586 -1.3051915 0.43156755 7.342518 4.569525 -2.2918916 1.102474 3.3887074 -2.5359619 -1.6984485 -7.9072094 -1.7751442 -0.8816761 3.5486946 1.7288897 -4.330505 -5.298352 -0.19944859 4.9760847 1.3326588 4.8642335 -1.8630292 9.229591 1.8115946 -1.9569327 -9.592891 1.6524727 -3.9036527 0.42360008 6.174997	Pentalenolactone D(1-) is a monocarboxylic acid anion that is the conjugate base of pentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone D.
5460728	-1.4372301 3.2558467 -1.678811 -2.40885 -2.5998216 -6.5525756 -1.7042012 3.7591095 0.3482486 1.4876767 2.4405856 -4.1927013 -0.85530716 1.6024784 2.4635637 -0.85001117 2.6089242 -0.08867622 -4.1877975 3.833156 -3.4103878 -4.635014 -0.6075718 -5.7089815 0.92906106 0.10627371 -0.10497788 3.564158 -2.477004 -5.1758447 -1.5920963 -3.1292338 2.7762651 4.7108912 0.16623424 4.954895 1.5391444 2.3675156 1.1159763 3.5630014 -3.388944 3.6373193 0.054713637 -3.5461283 0.038377196 0.083753236 3.5720558 -1.3726003 -2.3695204 3.1897657 5.8604593 -0.8855327 1.9527795 4.0410266 2.5536485 -0.7553117 -2.778108 -3.219087 -0.92636275 -0.00409244 0.96181405 -2.899399 -0.71873224 0.82384187 -2.801153 1.8901597 1.802121 0.59680986 0.21329188 1.6490809 3.2771628 1.47372 -3.0684175 -1.3131759 -3.9669847 -2.4987288 -5.119248 1.2533746 3.2152312 4.255373 0.35245773 -4.609918 0.041528657 0.41332272 0.8243818 -1.6387079 -2.1426291 1.3658983 2.253875 0.4265932 -1.8139365 -1.4594413 -0.5926811 2.7870896 0.3085664 0.08940004 2.7909653 -2.3730094 -4.8313317 -1.2956301 -0.37604764 -3.4961019 -3.8888915 -1.5855381 0.5519091 -1.0722098 -1.4542583 -3.1145833 -0.41225344 1.7968942 0.33472326 -1.3629786 -2.4072962 -1.102334 3.537382 -1.5866243 3.2319195 1.634187 1.6086984 4.21286 2.172509 -2.5775568 -1.9950982 -2.2308881 3.4141295 -1.6617042 5.1952496 4.0123634 -1.0865287 0.90382606 3.11207 2.880173 -6.8146176 2.0107048 4.5291886 2.8391995 -1.249563 -2.1465547 5.400951 4.5870905 -1.975339 -1.3504045 -1.6851417 1.5199156 5.632465 -5.818236 -1.6274931 1.8152772 -2.5985088 2.2512608 3.146012 -2.2993994 -6.0556817 0.13165478 1.7207069 0.44679493 5.332863 -0.08245964 1.9245027 -3.1931112 -3.194076 -0.921675 -0.41619802 -1.6324311 3.0548837 -5.4666758 6.076977 1.7817206 -4.8611913 -1.1339499 0.8144068 -1.0211749 4.17175 0.15867907 0.7177129 -0.60167587 3.8138113 4.043365 -0.53790385 -0.6275134 4.395337 -1.1087655 -5.108803 -0.22229266 1.1958989 -0.49286765 -4.996058 2.2404847 0.22766438 1.4561743 5.5645027 -0.4876509 0.9566417 1.0611414 -4.9632864 -1.4509721 3.971899 0.4943936 -0.5804235 -2.592767 -3.843105 -3.427968 -0.21023588 4.49515 -1.9491866 0.86104023 4.000755 -1.6463912 3.5898812 3.7312744 -1.21877 3.809553 0.99812675 -0.9899274 5.4068117 -0.33166635 -3.3714862 -0.12334189 2.7432 -1.2975957 1.2405063 -0.40542147 -6.8912034 0.4586175 -4.651168 0.25477552 1.781428 0.9697446 -0.43167025 -2.038525 1.2543612 6.579071 -1.1685157 -2.7710855 -0.484815 0.4657623 -0.21422273 -0.5441513 -0.30653855 -0.53529227 1.0378416 -1.8866969 -3.2282658 1.4419338 -1.2233031 -4.547121 4.0573196 2.5046227 -3.3844032 -0.15464959 5.0408983 3.8633995 1.5420861 0.16052186 -3.1798627 0.82863927 3.3677354 -1.7340786 2.1805115 -4.5921497 -0.50048786 -2.9682076 -2.5398583 0.642318 -5.0824337 -0.21083751 0.47623682 0.5782096 1.1601425 -0.15856604 0.3051764 0.19287814 3.0530233 7.9164305 5.522264 -2.425784 1.1385303 2.0948007 -1.9363706 0.34199056 -4.427208 -1.3577276 -0.012155622 1.9285762 2.7079456 -3.2478411 1.8704221 -0.19586092 1.5598719 -0.80506176 4.394893 -0.17873475 3.5723865 -2.2793245 0.1937955 -4.261338 1.2667869 -1.3402481 3.401575 5.0900636	Benzene-1,3,5-tricarboxylate(1-) is a tricarboxylic acid monoanion. It is a conjugate base of a benzene-1,3,5-tricarboxylic acid. It is a conjugate acid of a benzene-1,3,5-tricarboxylate(2-).
86289208	7.948356 15.903498 3.616197 -11.262619 4.9272227 -15.125717 -7.5294843 9.345882 -7.7363787 10.00656 15.214409 -13.937307 1.5475816 4.875996 0.42560834 -5.917968 2.8691294 8.275844 -27.425962 5.621802 -10.97342 -13.5945015 -3.491618 -20.101683 -12.658183 14.87322 2.3277981 22.991951 -9.463298 -13.902525 0.5829111 -10.885183 -4.516912 12.677954 22.32789 11.708404 -6.3966904 26.465883 -4.889449 9.285958 -7.823666 -12.419906 -1.6020076 -5.433005 -21.273878 1.3923242 0.6379225 4.990035 -1.6473076 11.115104 17.898766 2.6900775 15.192456 6.36348 13.489911 -12.94721 1.5824842 0.4023674 -3.295904 -9.217171 0.33830744 -20.739471 4.324032 24.599497 6.326667 0.28644693 2.8056722 -2.3350413 9.723991 -10.775805 0.6731193 2.943701 -14.012594 10.739104 -1.0133798 3.0894089 -12.842379 15.315008 4.7130175 6.5193486 -12.631138 -4.031755 1.3913559 13.023508 3.581583 -3.532528 9.3733425 5.8057837 24.92252 -11.916662 2.7559135 8.349431 13.395512 -3.7577374 -4.190902 2.139602 7.1845803 -1.2349718 9.404861 8.06544 12.639246 6.390432 -10.533774 -3.459166 -14.2197075 8.55703 -0.6368852 -2.4069088 7.179641 21.524616 -14.370004 2.9971244 -17.346237 -3.9690142 8.976177 2.8193202 -7.4913864 9.456805 13.410124 15.510321 24.535023 4.078435 -13.391277 -0.13938744 11.61428 -38.465225 22.11896 26.076363 -4.0998874 18.15966 20.335321 -10.306319 -13.235889 10.1310625 19.38039 -1.7716274 10.103926 5.249156 28.182241 6.2836976 -10.538086 2.2376795 1.0783271 10.506117 25.195925 -27.567604 -6.751763 24.763702 -18.822704 2.900157 7.7835383 1.3597248 -21.801672 3.9976854 -8.769199 8.010152 12.512827 23.214664 32.300327 -6.449654 -23.778938 8.350025 -12.338848 -14.125423 14.057894 -1.6789548 16.251715 20.175415 -13.225061 13.282678 10.796155 22.36646 -0.2127569 3.4187312 -4.431576 -1.0393184 31.658916 12.437536 -17.592213 -19.139256 1.7792041 4.495156 -14.979439 -1.9523973 14.1085205 6.757451 -6.0311174 -1.2056139 8.881738 14.392119 10.038 27.929934 -1.1721889 -4.198212 0.71453524 5.619603 6.176579 12.269598 7.7766256 5.0365915 -9.647808 -1.945504 7.6393495 7.033634 9.614821 -7.674058 1.252414 -3.8727095 4.022552 4.3763466 -5.6075063 -1.3503299 6.038627 -16.532114 -2.0505636 2.4107907 -7.270763 -3.13683 18.087849 -7.5830884 -5.396754 9.9289 -10.274476 9.766822 -31.77784 -1.1974313 -14.937078 1.7526865 -7.7814193 10.736874 8.295403 5.9856157 -6.727776 -10.503524 4.9058075 0.38756016 24.602636 -2.3463445 -13.543811 -5.3685756 -3.0784914 -3.191918 5.811291 -7.5419207 9.721572 5.5152607 -0.38694882 -2.7892132 -5.8620596 12.062636 12.035271 3.4921162 -1.633279 3.8757806 5.904249 -3.7053416 13.626891 -14.7065115 -14.577182 -6.9648633 5.511954 -10.939402 -2.5013227 -10.5170765 14.512543 0.48108 6.1970816 -10.751562 15.925458 -6.8535504 -9.932797 -2.972379 5.36717 1.7212495 9.441623 24.278646 -5.3599334 -11.891548 12.823632 -7.9735355 -6.765939 -2.2874527 -7.400998 -1.0583774 16.145086 4.2443514 2.1111734 -7.2616186 13.122073 8.043672 14.821811 3.168522 17.426773 -5.063268 9.0183525 -17.251034 3.688811 3.033028 8.830381 11.002718	1-palmitoyl-2-(8-epi-prostaglandin F2alpha)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and 8-epi-prostaglandin F2alpha respectively. It derives from an 8-epi-prostaglandin F2alpha and a hexadecanoic acid.
11838	-0.99114287 3.098657 -0.96062714 -3.3206377 -1.2232935 -4.838564 -3.2179565 1.167634 -1.3349212 0.21958865 3.5321686 -3.4308789 1.223229 3.240416 1.8314914 -0.47805884 0.9753365 0.31700778 -5.911055 2.4650664 -2.7484868 -1.2959912 0.98223734 -3.9408512 -0.45046857 -2.4790523 -0.50663626 5.014432 -1.2792056 -2.9109864 0.1196083 -1.8598554 -0.18309884 2.2887962 1.8079753 3.012776 1.395745 1.393656 -0.20345356 0.76305723 -1.8460989 1.3499683 -0.0681321 -3.8754685 -2.6575274 -1.9622383 3.4873228 -0.94809896 0.13945001 3.298257 5.1790056 0.450314 0.87029934 1.7433721 -0.41068652 -0.98828065 -1.001788 -2.5105515 -2.2222466 -0.4253053 -1.1440142 -1.765063 0.31552404 3.0596235 -1.1902794 1.5810018 1.0348244 1.3143352 -0.17210361 1.6381105 -0.3592382 3.1412208 -3.0536227 0.85962605 -1.6678685 -1.3149793 -4.301062 3.6542964 3.325435 5.096766 0.2396195 -1.3573039 -0.23933274 0.90690017 -0.59944046 -2.3450665 0.10683724 -0.9975866 5.6490192 -1.4628241 -1.1959614 -3.5591857 0.19671007 1.9728291 0.18693008 1.6339788 1.0349343 0.4361012 -3.59091 -0.37037697 -0.42323002 -2.161565 -2.6384795 -1.5709066 1.2651439 -0.23535006 -1.1334503 -3.2701666 0.057547502 0.46598187 -1.0442846 -3.7955577 -3.2529407 0.038310215 2.7081847 -0.804983 1.3907118 1.4331799 0.18639871 2.484959 0.9330704 -0.54975957 -2.3307717 -0.7957575 3.5123305 -4.2552395 4.0263963 3.8179874 0.16852686 0.40527734 3.686866 -0.41178957 -5.527939 1.5694822 2.6727703 2.2501595 -2.182 -1.9359199 2.1757548 3.0550032 -1.7303658 -0.6788323 -2.4454918 0.8355156 5.2747803 -5.5946608 -0.8732904 1.1520326 -2.7784264 0.64021856 3.651845 -2.7427182 -7.0610905 2.396377 -0.21510465 0.005327278 1.5368184 0.3779742 1.217334 -4.4636602 -1.4094993 -0.46409568 -1.2609968 -2.2241828 1.5687796 -1.4712195 6.77179 3.1438828 -2.8521001 -1.6655656 -0.014576733 1.4425645 2.618393 0.86494315 1.0676694 -2.3049197 3.0020227 1.4571333 -4.1729016 -1.792164 3.8393686 -0.8526933 -3.8094168 0.010748297 1.8647796 0.120425664 -4.4717255 2.6400807 -0.983337 1.7939523 3.196009 1.2117906 0.650286 -2.3234649 -2.432847 -2.1664612 2.9061327 0.36493853 -0.3547979 0.04768696 -0.90483606 -3.306449 1.2250272 2.9028332 -0.15722133 0.19480057 1.7778454 -0.7416896 3.6121514 1.8834817 -0.7952858 1.3209633 -0.2372219 0.47863582 1.2728541 1.2013046 -1.9218614 1.4707708 1.5049165 -1.2626657 0.753558 -2.8101134 -3.44109 -0.5012917 -5.1970134 0.56622255 2.0940812 0.45401374 -0.27273336 -0.95632 3.3606853 5.7793217 -0.60806763 -1.5891724 0.26880705 0.36578172 -0.23749468 0.038007054 -0.42088112 -0.642681 -0.6349611 -0.1711488 -0.54816294 0.5108129 0.067109264 -1.6217924 0.71341217 0.0343838 -2.3080206 1.3611447 1.902873 2.6837873 1.2899137 -1.1700277 -1.9380476 0.12787923 1.2524016 -2.3018532 1.1069736 -1.1268976 -0.2794157 -0.8810244 -3.0085812 0.8953823 -2.0377276 -0.18102604 -0.6694667 0.98410976 0.9456029 1.5204225 2.0792482 -2.3846316 0.79311407 4.884995 4.9009023 -1.9160076 2.165914 1.748849 -0.0686173 -0.9209913 -4.2775044 -2.813183 -2.9048307 3.8747284 2.3704543 -0.50706446 2.0156891 -1.7937555 1.8997993 -0.5345684 2.106714 1.2056775 3.681616 -3.1982012 0.5123302 -3.9713395 0.27070463 -0.57831335 0.25524423 2.545923	Isopropyl salicylate is a benzoate ester that is the isopropyl ester of salicylic acid. It is a benzoate ester, a member of phenols, a member of salicylates and an isopropyl ester. It derives from a salicylic acid.
11861988	0.4141654 3.5591578 -0.33916357 -1.2584177 0.8878383 -3.9277358 -3.5984964 1.0397143 -2.7209568 2.4563606 2.5287328 -1.4125277 -0.74044853 2.6636703 1.7588457 -0.01023531 0.9373991 0.16856542 -3.2436082 2.5729713 -3.0938108 -0.8508126 -2.05571 -2.4238687 -0.27487567 0.90194833 -0.23893046 2.966052 0.33561128 -1.5563843 -0.41999 -1.0571685 0.3901404 1.472162 1.7278459 0.30254143 0.88664377 1.4002016 -0.9814957 -0.8178731 -3.0392587 0.55940294 2.206319 -0.34096706 -1.0789219 -1.8611522 3.0716412 -1.0605673 -0.9104426 2.5296154 3.802668 -1.3455166 2.5211449 -0.038174544 -0.030268759 -0.86541855 -2.28308 -1.2032812 -3.3747628 0.48334867 0.6442446 0.33473757 -1.1001151 2.3150053 -0.6341478 0.34342533 -1.1662543 0.5490367 -0.2759405 0.08444397 -1.1338079 2.8501482 -1.2271028 0.4065262 0.046403054 -1.306969 -3.4751022 3.0559216 1.6393272 2.6382751 0.24790296 -1.5091448 1.0142369 0.9692171 -1.4965907 -2.445956 2.4272308 -2.4509802 3.713523 -0.14785874 0.48611373 -2.629908 -0.56953627 0.7819842 -1.7435799 0.6069632 -0.8732275 0.053429533 -2.670281 -1.985656 -0.3982385 -1.947973 -2.9609675 -0.90562403 4.2213473 0.69897705 -0.58744705 -3.2237995 0.49714535 0.85899067 -1.5344462 -2.4564295 -0.47776124 -0.60196507 4.746438 -3.6197739 2.0021584 0.45471907 1.5492955 1.7175614 1.2649562 0.14263012 -3.2844748 -0.39144224 4.74768 -4.5120244 3.1276011 2.0680723 -0.6488644 -0.18839791 2.1859143 1.0713556 -3.820723 1.9639039 2.9390197 1.8345165 0.306469 -2.778513 -0.018171728 2.5464735 -0.92908293 0.00754096 0.87125605 2.3108132 4.895214 -0.7870481 -0.061411932 1.771973 -3.6269214 1.5933677 4.434087 -1.3151739 -5.389622 -0.22305115 -0.10194656 -0.026583232 2.9746346 -0.1447314 0.77350116 -3.6680489 -2.2350395 -0.40040514 -2.329665 -0.6850401 0.6379909 -1.1471506 5.20415 1.9575489 -3.3572476 -1.6410351 -0.70718735 -0.46632254 2.7261853 -0.5296531 1.5353419 -2.2983062 1.7533494 1.0521243 -1.9846221 0.026058048 2.5109844 1.315127 -2.8179355 -0.819732 1.1783326 -0.7404569 -2.3927474 -0.91713476 -0.19816643 0.29693407 2.605516 -0.4242607 -0.48099962 -0.88569796 -3.292824 -0.12902117 1.6753552 0.0015016198 0.18543592 1.7094418 1.0344008 -3.7054462 1.3531667 1.8094864 2.0536127 0.44950992 0.40529597 -0.77502465 2.1674516 2.432541 0.08082807 2.2349424 -0.53692216 -0.4517792 1.0716137 1.3187047 -0.57793087 0.72833383 -0.51765156 -2.5698464 1.6012024 -4.194529 -1.3682743 -0.9817155 -2.7861733 -1.591004 0.6060052 -1.3475761 -0.32736814 0.10640655 0.98421484 3.0977454 2.0149302 1.1946652 -1.0965391 -0.4010824 -1.2798115 0.12418553 0.20202474 -0.6097944 -0.65474063 -2.5249817 -2.118724 0.31421876 -1.1679139 -1.6932921 -0.0005917251 -0.07005431 -2.5549521 0.20227563 0.96953434 3.2486212 0.93006825 0.06961216 -0.2850443 1.2691128 1.7110956 -4.493641 0.36929366 -0.9414772 -1.8625553 -0.08049263 -2.33288 -0.11084234 -3.155137 -1.566782 -0.9518473 0.52106357 1.2602122 2.8032084 0.4081161 -1.1875741 0.47274238 2.5621324 5.226835 -2.2385688 1.9156481 0.92725253 -0.39632446 -0.33975083 -2.9001193 -4.1982822 -2.2284114 3.0202148 1.5172344 -3.276277 0.3890097 -0.9720447 3.2249079 0.32849553 -0.37044382 -0.68485665 3.7105613 -0.8549866 0.60993946 -3.2689545 0.8360352 -1.1194564 0.11377579 2.374485	(1R,2S)-tranylcypromine(1+) is a primary ammonium ion obtained by protonation of the primary amino function of (1R,2S)-tranylcypromine. It is a conjugate acid of a (1R,2S)-tranylcypromine. It is an enantiomer of a (1S,2R)-tranylcypromine(1+).
439386	-1.5601003 3.3972359 0.99780893 0.9666105 0.69677234 -12.532559 0.8379218 0.17794558 6.430072 2.362184 1.021222 -4.228418 -4.9535494 4.6816287 3.7908688 -2.105547 1.4091041 -3.9098823 -13.748675 6.226871 -4.5090723 -7.5578656 -4.759117 -3.0250788 -4.2499204 0.48354608 0.29155588 3.407547 -1.1754252 -2.4689782 -0.32576478 -0.28390318 1.4018385 5.720714 7.5616574 1.2728908 -3.1594524 5.5300856 0.57404524 -1.0283382 -5.6557884 2.111512 0.16778193 1.9453585 -2.9426162 0.4126697 1.3492789 1.5735812 -1.478716 10.936655 3.1210556 0.19374192 5.944443 1.6849482 5.9160414 1.8408412 -3.909622 4.829583 -1.9952394 -1.8812861 3.3142862 -3.6114306 0.033031985 2.4569323 -4.7674217 0.15458469 2.2368598 2.2957678 -0.06731507 -3.4192102 2.0819416 0.92072475 -2.922138 1.970255 0.23803064 -3.9452045 -8.575211 7.3480554 1.0412275 2.853952 -1.9013716 -4.548947 -2.6534958 1.989503 1.2581145 -1.090621 2.356942 1.9453285 4.0972342 -1.4670043 -0.30950117 -1.1704706 -1.6201947 1.9842881 -0.07680993 -1.641933 6.935763 -0.14491583 -0.3355028 -0.6991446 1.4537077 0.41722625 -7.841885 0.94651437 4.781908 1.8029101 -0.79400194 0.37035954 1.6945243 1.3259313 -6.645933 2.6865187 3.0683064 -2.1325662 6.4821515 -3.5085046 -1.3445128 3.0508559 3.8794515 5.8832307 5.777239 0.9134351 -6.870353 -4.3389425 3.5614011 -8.326501 8.455542 2.839481 -5.772076 4.2888536 0.3975426 1.1616074 -4.4106627 7.460097 9.738191 1.7488486 5.158666 -2.177366 6.432219 6.3263497 -4.3779297 0.23945922 1.789004 0.5850608 12.17467 -1.9815387 -5.3030972 7.530551 -4.9896765 0.42973393 5.9878044 -0.3067649 -2.4369504 -0.022048857 0.021831289 3.7516286 8.627666 3.1195953 8.828543 -1.6208836 -7.5536714 0.94671494 -5.2279177 1.0817158 2.2916276 -1.6917933 13.659611 2.8681273 -5.381542 -1.09879 5.7775087 6.0953918 4.7092814 -1.1649144 -1.5886636 2.1024096 7.406343 6.6248407 -0.90109414 0.10123055 -5.329322 3.596359 -5.561135 0.014552202 1.4690148 -0.13283317 2.3425114 -3.9202409 1.6318367 -0.75176835 4.34568 3.9519987 2.7292259 4.177974 0.45703727 2.2656941 2.5392294 1.2881955 0.00014159083 0.044673786 -1.1713054 -3.0721192 4.4143248 6.4427023 3.458074 1.2076342 -1.3874841 0.16271585 0.6202879 5.142097 0.053614646 -0.775799 -4.4114985 -0.9338033 -1.6302372 3.8534753 -0.52342945 -0.90488476 1.350764 -3.8953426 -2.7029705 -1.2550576 -2.057717 5.025403 -1.2960656 -6.2917037 -4.502519 2.2865553 3.350226 1.8597019 0.8901093 3.290016 1.813771 2.3630881 -1.8913214 0.036633994 6.687099 0.037905805 -7.8947444 -3.36846 -2.4400806 -1.9556115 -1.3452475 0.49999762 3.1188936 1.5792582 2.692143 -4.761106 -1.963954 -1.78819 1.0787162 2.8063161 -2.5357158 3.0315576 1.941347 4.1578794 -0.105813324 -7.2739587 -3.3720431 1.5877653 -2.8631182 -2.8693414 2.285689 0.51750535 0.45999187 -3.3640122 3.6863196 2.3903244 3.0481017 1.3466932 0.47400844 -0.5105464 -0.019384399 2.2286112 8.639433 6.801483 -0.09423795 -3.9935946 4.685573 1.632243 -0.8295295 -2.4627204 0.04218194 1.7644793 6.751879 -5.7828603 -0.8833575 -2.8016877 7.435374 2.7875397 3.7123582 -4.633404 9.615036 -1.267012 1.1994804 -6.569665 -1.3846848 -1.9328494 5.3538795 2.5370462	Alpha-D-galactose 6-sulfate is a D-galactose 6-sulfate that has alpha configuration at the anomeric centre. It is a D-galactose 6-sulfate and a monosaccharide sulfate. It derives from a D-galactose.
10841200	-3.8060036 9.409892 2.8516016 -2.5740786 2.0190604 -24.302334 -4.8995614 3.4292886 9.188598 3.6581855 5.7690053 -12.781908 -7.597288 17.4115 10.786704 -3.1449103 8.333763 -6.0241933 -30.768267 13.621238 -8.848498 -16.417921 -8.033076 -10.387257 -5.6412544 1.9895068 -0.6359785 10.498439 -1.9459776 -7.282282 0.31344515 -1.2789594 7.494981 10.047337 14.034066 3.857306 -2.5799253 9.673879 3.6382601 -1.688549 -11.338428 4.12558 -2.3699856 -5.120914 -0.23931745 -1.2626058 8.059696 1.1833987 0.85819775 23.131926 11.915417 -1.9857386 9.579731 3.5465255 10.270404 1.9456676 -9.00794 1.6752583 -6.034121 -1.447368 -0.19044054 -8.225956 -2.2786572 4.154134 -4.454614 -0.41378862 2.920622 5.0100193 -2.920911 -2.6292253 4.2703457 3.225838 -6.739575 5.724953 -1.8459496 -8.353487 -19.243776 19.51511 5.0193467 8.3072405 -4.3456507 -10.640236 -2.4647822 1.5223128 4.0795507 -1.9606441 7.934181 0.19998795 14.288173 -7.9473944 -1.880745 -8.950318 -1.1459903 1.0767493 1.7692358 -4.42532 8.0282955 3.2077222 -5.289485 -2.1205726 5.000276 -6.5734468 -17.162575 -1.8286561 13.217105 5.423264 0.29920742 -2.7840872 4.1321244 2.2325118 -9.815103 2.7897842 1.9509552 -2.9769044 19.46137 -11.494792 -2.4332168 1.6543777 11.724972 12.476296 11.736797 2.2096288 -14.879493 -6.434991 11.702249 -21.687983 15.672716 12.208983 -14.196647 7.298448 2.1686728 4.598706 -14.739889 11.121814 27.083496 9.871225 2.7928886 -6.7819247 13.133725 17.553968 -9.004482 -1.9201199 2.3246942 8.1958885 28.699114 -10.326614 -7.2446094 12.590824 -15.643435 2.3974223 18.076542 -1.1413455 -20.492596 4.5977397 -5.542671 7.976287 18.672695 8.227671 14.46349 -11.821244 -15.150631 1.545328 -7.8881006 -4.1270638 14.814477 -4.7681904 33.025852 9.54199 -8.975373 -4.191353 6.2992277 10.273279 12.639145 -5.378692 0.22887957 0.09772369 14.095076 8.302454 -6.1657634 3.2089741 -3.8921216 -0.12825187 -16.992065 -3.126772 4.7963476 -4.539465 -2.7933931 -4.0205874 0.62276226 -0.4189482 11.839468 2.2280576 1.6108766 5.7800217 -6.8141947 4.7527723 4.274864 -0.10110034 -1.1089675 -0.94214976 1.9274704 -10.049769 5.5981097 12.423677 3.2718272 -1.0815177 -4.45911 -2.03718 4.291779 8.643192 -0.19018227 4.460562 -6.054562 -2.2376053 -0.29801032 8.798762 -3.112177 5.5471096 2.65055 -10.162513 -0.36831385 -11.139077 -6.14002 3.21488 -8.274198 -8.699841 0.023311507 -2.1836054 6.6193852 -2.914262 4.0026746 11.326732 6.2089663 -1.0059376 -7.2893186 -0.53732866 8.0214205 1.3891091 -10.319722 -6.985412 -2.6771734 -9.320996 -6.751567 -0.9601308 8.542362 -0.5066619 5.117401 -6.5957713 -5.147712 0.23739511 3.5662246 9.0947485 -1.0637242 4.6894755 2.0780714 7.6674466 3.1467512 -16.968586 -5.067238 -4.836902 -6.5684743 -8.58087 -2.8878639 5.043981 -6.8748813 -4.3030577 4.4049506 3.2372196 7.160802 4.7299623 4.5228105 -1.6563675 -0.1921035 10.880498 22.100687 10.353263 3.8663118 -0.41223484 7.4293838 3.657985 -6.1443067 -11.103854 -3.59704 6.2258997 12.505588 -10.590483 -1.5957851 -4.6419725 16.99416 5.0623336 2.6740773 -3.1990232 20.904873 -2.8065891 6.867704 -13.907089 0.68706316 -5.5754795 7.674437 7.1472206	Apigenin-7-O-gentiobioside is a glycosyloxyflavone that is apigenin substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group at position 7. It has a role as a plant metabolite. It is a dihydroxyflavone, a disaccharide derivative, a glycosyloxyflavone and a gentiobioside. It derives from an apigenin.
84955	-0.013874292 8.6078615 -1.0390282 -5.3583117 2.5840647 -7.502218 -9.421708 5.497227 -11.590841 5.479838 7.562211 -7.134564 2.9242148 3.1419387 3.9591262 -5.449867 0.005816348 3.9586246 -10.68594 3.2918444 -7.728042 -0.1671517 0.84914756 -12.003185 -0.72153306 2.8027775 -3.5768921 9.071283 -3.2781787 -9.000147 -3.3561478 -4.0132766 1.6066993 3.3020122 1.7627417 5.9162936 2.0205994 8.482684 -0.7994677 3.6175883 -5.9665866 -2.633446 5.739096 -3.8793268 -9.562223 -3.5544019 7.54869 -2.9642787 -2.3886752 3.2663732 11.685082 2.2402809 5.525124 3.9068112 -2.4163241 -5.689443 -2.6016304 -8.041325 -6.176499 -0.1417973 -1.2086524 -4.595503 0.25402024 9.436193 3.4734435 5.2409143 -5.105875 -2.450049 -1.1757102 1.7093554 -2.8443713 3.4576414 -3.8696117 4.5686316 -1.7625573 -0.013347805 -2.1030743 8.99572 3.1378238 6.350539 0.92341524 -2.6703515 3.8459866 4.4615364 -4.5592422 -2.445193 6.033451 -4.736398 13.527821 -3.4737215 1.9036466 -6.0393744 2.978334 -0.11878559 2.1535661 1.172255 -1.2797743 -0.54487926 -5.3317876 3.6295846 -1.8855107 -0.045685023 -5.3492923 -2.412559 -1.455592 4.460638 2.9788964 -4.2436113 4.0816593 5.882078 -3.0382707 -2.2050645 -9.096694 -4.5525093 5.6863785 -3.6463509 4.860819 3.0551205 2.9505553 9.360199 4.6902604 1.1536748 -8.768642 -0.6688124 10.571693 -14.13642 4.5841403 10.2294855 4.609047 2.3420622 12.476042 -4.5266657 -8.80113 2.8749306 7.1832824 2.5060623 -0.9959563 -6.2561684 3.2537167 1.7474196 -5.5318556 3.846312 1.1362119 6.198629 16.943792 -12.459031 -3.9304035 5.8256726 -9.257671 3.4343183 13.714734 -9.170707 -15.3062935 4.2654886 -6.0372977 2.115006 3.5732543 3.6614833 7.041798 -9.451364 -3.1319063 -0.22286743 -7.778115 -5.355006 7.902388 -0.7478815 14.040665 8.734904 -4.826241 0.44600904 0.87224686 0.56767523 5.05088 1.3660119 4.680945 -5.9334455 10.691139 -0.091779456 -15.094903 -8.380399 10.380587 1.8395576 -7.328111 -1.0949869 7.378918 4.6732554 -10.780379 3.8672264 -1.0821173 4.346162 8.928126 3.6151063 -3.7239738 -4.4940104 -5.684256 -2.6637685 4.9221945 4.120497 1.967871 0.58998865 -0.95229816 -12.4062805 4.1489563 4.319712 2.6278687 -3.9726686 2.0042825 -3.41228 6.6344705 4.1650343 -3.1306093 8.618528 5.439312 -2.938105 6.5243883 0.525071 -8.341579 3.416476 4.3905997 -5.2466817 2.7048035 -8.136042 -7.4150925 -2.907634 -18.170885 2.5388138 4.2657375 -2.9645653 -1.7832857 1.1863091 3.0992467 11.279142 1.5580254 -2.776033 -2.539768 -0.73605865 0.2380031 1.3504186 0.21434967 -0.18121108 -1.043043 -8.624083 -2.2277162 0.12966573 -1.7254206 -1.5422667 5.313236 -3.0439596 -9.311479 6.8612485 3.4494371 6.9606004 5.558587 -1.4306895 -2.6617694 -0.76844263 6.333231 -7.193178 -4.6153917 -9.70386 -2.0168958 -2.9500606 -8.659183 0.47149962 -3.1008449 -3.7717004 -4.4174438 -3.9069846 4.8107834 4.6587195 -1.4268199 -4.487145 2.8305347 9.806616 9.833437 -0.88298845 1.6216002 4.966161 3.6997108 -4.9903316 -9.033935 -10.685353 -8.156356 6.73663 7.5456476 0.5833004 7.020253 -1.6675748 6.4658513 2.8108957 5.826074 4.6863956 8.174153 -2.5132227 5.663712 -6.36773 5.024213 1.0762296 1.7643883 6.3394313	Dodecyl(triphenyl)phosphonium bromide is an organic bromide salt that containing equal numbers of dodecyl(triphenyl)phosphonium cations and bromide anions. It contains a dodecyl(triphenyl)phosphonium.
6991981	0.57655454 1.3462615 1.435671 -2.0158901 -0.7420233 -3.1512313 -1.376486 0.61107975 -1.5131309 0.7890122 3.69733 -1.9246827 -0.50926423 -1.8388885 -1.5655928 -0.72759897 -2.6002007 0.40476578 -2.0386648 0.70554864 -4.040699 -2.98334 -2.4787662 -2.2617102 -0.6056762 1.935003 0.39828375 0.8411443 0.58597606 -2.048152 -0.9589395 -3.724541 0.28707284 1.7366942 1.4679844 1.0842613 -0.030415671 1.4539286 1.0456778 2.9269953 -2.068823 -3.4474113 -0.06288625 -0.19931325 -0.96881235 1.2929636 0.5755881 -0.4269184 -1.998727 1.2003956 3.3469987 0.071264 1.8050708 1.2150791 1.8085709 0.59201014 0.9641779 -0.5153469 -1.8330723 0.42181432 0.17301646 -0.5434334 1.1690526 1.3374878 -1.0630723 1.4966987 1.3266758 -0.2943579 0.76371956 0.018713146 0.53779215 2.1705022 -1.1224282 -1.1943356 -2.0240266 0.023795508 -0.62406254 -0.3342948 0.08851519 2.3869915 -1.1311029 -1.7448208 -0.06809494 0.54228485 0.8633979 -2.3395033 0.9051494 3.0173028 0.15070829 2.3042517 0.07750435 0.8054511 -0.8969853 0.35166252 -2.8643446 1.8269717 -0.37942886 0.1273581 -1.4407974 -0.29630363 1.7331014 0.15570548 -1.8759242 -1.7486241 -0.8553936 -1.0337791 -0.008002445 -0.7358946 -0.52803534 1.3064079 -0.6178942 -2.5743387 -0.95872796 0.5023162 1.8086971 -0.10326569 0.8796045 0.22062005 1.3356357 0.2916362 2.1215034 -1.4732232 -2.446687 -1.0824347 -0.061688438 -1.7054354 2.4780326 2.9157195 0.5109498 -0.53383815 2.5866203 -0.46359047 -2.3418138 1.8865358 1.0409398 1.0688902 1.1428142 -0.9006884 3.3251429 -1.411064 0.27426812 -0.2512367 1.1637609 2.2477431 2.273562 -2.445999 0.7072747 2.1755788 -0.2983481 0.30293423 -0.41821003 1.4204942 -2.1780035 -1.4263875 1.362366 0.21480879 2.8917289 0.37974113 0.0080522485 0.6881874 -1.935471 1.0613701 -0.5265128 -2.6101112 0.25473353 -3.4834993 2.893591 0.7527005 -2.7437167 1.9177413 -0.40745628 1.4554546 0.5010961 -1.4317784 1.0031406 -1.5396287 2.915367 0.42647108 -0.84319293 -3.7450554 2.7372115 1.2410023 -2.0165987 0.13241924 0.811542 -0.22534668 -2.2604995 0.979743 1.1255336 1.6728004 2.7313914 3.966726 -0.2039365 -0.97796094 -3.0734076 0.64135265 0.5104623 0.38036367 0.42291078 -0.3002264 -2.3584602 -0.3504326 0.7103239 1.2275175 0.22339004 -0.39601174 1.1316879 0.59475946 0.7718533 1.5071812 -1.2293082 0.015614003 0.32516575 -0.39765728 1.4672723 -0.15090543 -2.3368466 -1.2318982 0.52851826 0.84251994 0.9936695 0.98670536 -0.9480586 0.5867522 -2.7271752 -0.6661053 -0.41211164 -1.6641858 -1.6173996 1.5688057 -0.25079167 1.9894562 -1.095604 -0.41955003 2.3299327 -0.3493575 1.9430947 -0.3343113 -0.27524033 1.6154878 1.7211359 0.41988298 -0.75111765 -0.07071547 0.45386314 -2.165116 -0.68548685 1.8919871 -2.792518 0.96886206 1.8385965 1.2366389 0.17690288 1.5070943 -1.0589648 -0.67051876 1.5538106 -2.3553195 1.8366901 -0.3086462 1.3764653 -0.42499843 1.5578054 -0.39218867 0.7237701 0.5203591 1.2386833 -0.106373996 3.3914478 -0.4271934 -0.970672 0.36936593 1.5574329 1.8306458 3.5851755 -1.117672 1.0369033 0.091265485 -2.2389553 -1.1744215 -1.2682446 -1.1465845 -2.1293204 -0.27214193 2.3335023 0.43901694 -0.14822248 0.22689341 0.869347 -0.26079738 4.107904 1.5993305 0.8465632 -2.7980413 0.4189115 -1.0603431 -0.46804452 1.0384545 2.4859138 0.57896996	3-chloro-L-alanine zwitterion is zwitterionic form of 3-chloro-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a 3-chloro-L-alanine.
91666436	7.126547 14.765063 5.320759 -14.55722 4.3131905 -11.8274975 -7.2600145 12.268372 -11.118197 9.814702 16.520786 -14.99856 5.7575984 -6.1210294 -2.054838 -9.85384 2.350265 12.348779 -22.466965 1.8525743 -11.088253 -8.219505 -0.25000566 -25.757256 -8.164259 13.928275 2.394081 19.981062 -13.8466015 -14.428227 0.82594156 -10.937873 -4.161051 13.327645 18.313704 12.772839 -6.9156556 29.045742 -3.2517707 14.032908 -5.3203664 -16.396896 -3.1488318 -8.544387 -22.954168 0.98509586 -2.7396786 6.555773 -2.9484673 12.677266 18.20996 8.323241 13.286109 12.587382 11.417939 -15.439209 2.8328452 -2.9868157 -1.4399369 -8.733543 -2.703443 -21.570038 4.2575316 27.221582 9.92415 2.1604059 1.5533304 -4.261883 11.448228 -4.5964704 1.1223574 -1.1427201 -13.741812 12.159409 -4.561022 2.718754 -6.817703 14.239263 4.6635046 4.9949875 -13.793502 -4.3321104 0.16558485 15.364467 4.243999 -0.76126903 6.778686 7.656743 26.63773 -15.154195 4.662398 12.234502 13.8370075 -1.2291888 -1.3081491 -2.1167386 7.5628147 -2.746909 12.675296 13.208975 12.455575 10.175693 -11.506842 -2.053668 -19.502516 9.354517 3.9360433 -0.85040486 7.148746 22.173357 -11.735603 7.3473177 -20.04777 -3.5205374 3.2009263 1.5936239 -7.1644826 8.8366585 12.516543 18.516418 25.973038 5.2364783 -12.512468 -1.4776952 11.699537 -34.45551 20.0628 25.017952 1.4583633 19.626455 25.000437 -13.700815 -11.115049 12.442956 18.712454 -5.514248 9.00708 6.1937575 30.34563 4.8667955 -11.741024 0.97677684 -0.19115973 11.085958 24.420546 -33.89033 -8.8542795 25.586914 -19.778269 3.6610575 7.103263 0.61599326 -17.114855 5.609137 -10.870581 7.743329 13.843469 24.334467 33.793674 -5.7895536 -25.340439 4.9671826 -14.326781 -15.010319 18.139784 -0.8990167 15.109334 20.531189 -14.469605 14.7708435 10.096605 19.509272 -1.7331064 3.3797996 -5.2561145 -2.052753 31.289822 11.7767515 -22.793705 -24.477196 3.2577755 3.15791 -10.596217 3.672827 16.60483 9.872006 -3.8936818 1.0948391 9.95682 16.47539 5.426979 28.908413 -2.614238 -2.275197 -0.69575644 3.6870255 6.676561 13.49513 8.420688 3.6596887 -15.451522 -2.6955996 8.914351 9.736022 4.3367662 -12.684721 2.1158009 0.12715043 1.8617094 4.83425 -9.654526 -1.3230747 11.293268 -19.25344 1.7642317 -0.8629777 -12.363715 -5.0773096 20.83893 -5.844532 -8.172386 15.021815 -13.625101 11.401277 -37.96967 5.166672 -12.428635 1.9872346 -12.486553 12.326726 3.6782742 6.2435775 -12.065217 -13.263042 3.220052 2.8386507 26.599878 -1.6468015 -11.443341 -1.3225985 -0.262623 -3.1077347 7.3559537 -6.5831375 7.2523804 5.1782255 3.8358827 -4.9576607 -7.4673247 18.010876 15.331238 -1.0970758 -1.4653977 1.5012696 3.719768 -6.167495 14.927307 -16.27403 -14.027077 -9.7813 6.0294924 -13.2192545 -3.003755 -10.267844 14.289679 -0.5564674 3.6044517 -10.616955 16.928099 -8.816914 -10.553565 -5.8575497 6.4382076 3.2451665 4.901246 25.127316 -8.842007 -11.2745075 15.195511 -7.260625 -9.752826 -0.13443953 -8.595865 -3.336361 19.180159 8.951593 5.166464 -6.9828014 14.204581 9.784696 18.864119 3.3946877 13.930383 -2.0110939 10.045539 -14.446928 8.52994 1.2782174 8.17423 11.51783	N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as caproyl (hexanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid, a linoleic acid and a hexanoic acid. It is a conjugate acid of a N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).
78	-0.13752076 1.995152 -1.1733805 -1.2989688 -0.10175788 -2.3730578 -1.0029829 0.86119646 -1.5004966 -0.13786325 1.9377425 -2.657673 -0.33121368 -0.98273104 -1.2756736 -0.27759656 -0.87397516 -0.2087445 -4.3141766 2.1243396 -2.4383514 -2.743455 -1.0714582 -1.7333014 -1.0429873 1.205634 -0.58049285 0.5902034 -0.2972645 -2.2685273 -0.3264319 -1.2814338 1.5736892 2.3137949 1.0437336 1.8316368 -0.63202703 1.7814381 0.8479482 2.2352836 -1.7148112 -0.503003 -0.5054868 -0.7026266 -2.0192392 0.6998981 -0.1980221 -0.27053142 -1.5751756 1.1080914 1.2484397 0.70695746 0.22083257 0.9310244 1.5908247 1.2702712 -0.09665187 0.12562373 -0.7039873 -1.0772321 -0.63666165 -1.6160024 2.5713298 2.9766595 -1.7177192 1.8046037 1.5822837 1.2094809 -0.41432077 1.1478149 0.94530106 2.3296952 -1.5449799 -0.5881392 -1.25416 -0.24781993 0.0019820929 0.6424719 0.6589914 2.419556 -1.721051 -1.0172374 0.10225927 1.2858641 1.0626535 -2.1512976 -0.13611457 2.1048088 2.1107311 0.5555506 -0.16278735 -0.05143407 -0.534955 1.4431103 -1.168281 1.6065245 -0.3421517 -0.3340841 -1.3139217 0.3606404 2.1048176 0.40247694 -1.4285036 -1.5733806 -0.56447476 -0.96610254 -0.46864614 0.6322464 -0.83455706 0.7342327 -0.42225108 -2.05539 -1.5157125 -0.2095536 -0.003937438 -0.26308224 1.0266496 1.5304043 0.40561163 1.2901039 0.116291 -0.6706424 -2.7041054 -0.6686903 0.18010983 -0.9683065 2.426389 2.2748008 -0.37395748 -0.4852695 2.6656697 0.003187731 -1.807871 2.3017519 2.3453891 0.446813 -0.16766219 0.17258617 3.7870126 -0.98993146 0.27520242 0.3791074 0.26139635 0.84861636 2.8392913 -3.5578005 -1.6259724 2.446264 -1.1722896 0.42762753 0.63769543 -0.30251873 -1.5279427 0.23194107 0.42322633 1.3003925 3.2807162 1.0745224 0.38590807 -0.13884535 -1.5573598 0.05099851 -0.9757295 -1.7548038 -0.10340684 -2.4247591 4.4201813 1.4028935 -1.1596215 0.15457323 -0.7406749 0.94923425 1.3655013 -0.5989252 0.08354142 -1.0260341 4.3314266 0.84998894 -2.3262024 -3.0337794 1.6135157 -0.5787691 -2.9351144 -0.2934161 2.3398178 1.9816778 -1.5696975 -0.11035067 1.3631321 0.75862426 2.6079419 2.3213308 1.1119096 -1.75155 -1.0628401 0.6129575 1.0705702 0.32430798 0.21045098 -1.2951543 -2.1283019 -1.0122191 0.6007427 0.45899233 0.57825506 -0.4985407 1.0258372 0.32407272 1.2459234 0.9180723 -0.052921385 1.0198385 0.7059543 -0.29390365 1.8036013 0.14197652 -2.0328298 -0.7067457 1.5232681 0.4529578 -0.3859815 0.47441074 -1.5044736 1.5279924 -3.1611428 -0.007247299 -1.6984253 -0.71377283 -1.4979929 1.2191187 0.58333486 2.0255036 -1.1701033 -0.68926454 0.77046096 0.8388072 1.4954337 -0.094406284 -0.9739844 -0.035492435 0.19839275 0.11959307 0.027882919 1.0281385 -0.24934298 -2.0836518 -0.21852553 -0.24868345 -1.8200148 0.016976438 1.7690154 1.0569375 -0.64850044 0.85852087 -1.2364398 -0.37621784 1.9082651 -1.3450207 0.82259405 0.3127942 0.3652345 -1.2262746 0.55293715 -0.2017588 0.946405 -0.44005337 1.9899814 -0.08074648 1.7315698 -1.020747 -1.1639322 -0.018884975 1.1727655 1.122052 2.8396888 -0.58391976 -0.6240482 -0.2755205 -1.0911438 -0.84389186 -2.2036557 -1.4574937 0.26329875 0.66780466 2.056394 -0.51885 0.7063785 0.29820067 0.8088951 -0.3982498 3.107429 -0.60032797 1.1678592 -2.160469 0.10601625 -1.3109145 0.542302 1.298657 1.5859864 0.95734894	3-chloroalanine is a chloroalanine obtained by replacement of one of the methyl hydrogens of alanine by a chloro group. It is a non-proteinogenic alpha-amino acid, an organochlorine compound and a chloroalanine.
9799061	-0.055862814 6.264397 -3.8006349 -0.5043722 -1.940451 -8.7556 -8.458888 0.8500712 1.9805939 6.423025 4.5170135 -5.499546 -0.7430738 14.609984 7.5355577 1.3682417 7.031053 0.10166116 -13.545789 6.741276 -5.165131 -11.287701 -3.724084 -3.0563679 -2.255216 1.4444714 -0.37784898 10.127436 -0.018776707 -5.455055 1.3978044 -2.3016787 3.0178723 7.0938177 6.2575483 2.1059935 0.08386072 4.4019113 -2.6130638 -2.9817128 -4.0571795 3.9893887 6.9462023 -5.59596 1.953496 -6.0135913 5.432711 -3.5280573 -0.0069602877 8.159331 8.781321 -3.2590022 8.826476 0.57496685 1.8841348 3.558237 -4.043801 -0.745999 -2.7245536 -0.82914424 3.5993798 -3.839908 -4.258674 5.0379663 -1.6868713 -2.9276202 2.4174109 5.275695 -0.82354933 -0.24745114 0.63144517 1.8140925 -4.18226 0.886029 1.2636813 -5.484174 -5.6835885 10.431295 6.301748 6.8521643 -1.286387 -4.7404513 2.5361407 2.3480055 3.0694127 -5.004828 2.2612476 -5.2535777 11.085415 -5.039569 -0.5344852 -2.2874727 0.046287805 0.5542502 0.41415954 2.6966808 1.5854318 1.740952 -4.39231 -3.525179 -0.4226517 -7.9643164 -8.552729 -1.4193149 8.142169 1.6730865 -1.4056408 -6.1625547 -0.542006 1.6628213 -6.655128 -2.7516048 -1.5012867 -0.54901266 9.142369 -4.1660028 1.4816195 -0.5577698 5.021964 5.115399 5.616487 -1.1247656 -5.8059664 -2.6730058 8.563499 -11.035803 9.277705 4.3270497 -6.3328705 6.170876 4.5749955 3.451309 -10.135272 1.9672477 13.256866 6.5229917 1.9474915 -0.1844995 3.7076793 10.268828 -2.8380249 -0.9114435 -1.6359278 3.5821471 9.081613 -4.911403 -3.621261 2.8175364 -7.4306035 1.7175823 7.3512645 -4.219397 -13.827033 3.2339623 -2.936503 0.4037517 9.803038 2.0875196 3.354055 -7.2294645 -5.4819765 1.3440995 -4.4585915 -2.7490292 5.2613444 -3.120163 11.4525 5.3531084 -7.9067035 -4.9808054 1.3682971 5.1765785 5.6217427 -0.88079613 1.7367724 -2.7067585 1.8831007 3.5547683 -1.6220119 5.2791038 0.5042713 1.8205134 -9.14464 -4.5125623 3.5765886 -4.7198896 -6.3281865 3.3425145 0.46976724 0.74104244 4.469023 1.632865 2.1986692 1.3442566 -3.4351585 0.33213 5.528826 -1.423981 -0.063762635 2.0293236 2.113629 -9.232885 3.138158 6.182434 0.29753926 2.9746742 -0.85263765 -3.4652634 3.658289 3.6056116 0.5347003 5.7795014 -0.056112826 -3.5309167 1.6165704 1.7657827 -1.2664132 2.3764482 -0.9024694 -5.8929896 4.4178705 -9.135745 -3.735318 0.78293777 -3.2929409 -6.0261025 1.1806722 -1.8847524 3.1543832 -3.333859 3.8699088 6.659636 6.4666824 -3.818578 -2.380331 0.5414529 2.0276628 -0.25270417 -0.7958339 -7.2954583 -3.6771755 -5.373416 -6.1598206 0.70833194 -0.3527495 -1.6260158 2.335115 0.3043585 -3.4498863 -4.919311 3.7876318 6.624965 0.75784945 4.335519 0.3392783 2.561137 5.6335654 -6.461424 -0.2967453 -2.461754 -5.336203 -2.8905218 -7.088432 1.3131261 -8.040081 -2.1018033 2.1055934 -2.1152143 1.919609 4.407137 3.1258523 -2.1205316 -2.322791 6.6394305 8.432336 -2.1594841 3.5577536 2.8882413 2.8467026 -0.8651446 -9.463966 -5.774467 -2.7136111 7.706129 6.9445534 -7.158488 -2.7289062 -0.624597 7.297964 2.9606395 -2.224018 -0.90230244 12.091355 -1.1055049 0.5490792 -8.888682 5.115136 -4.5014415 -0.083079636 7.2909207	5E-7-oxozeaenol is a macrolide that is the 7-oxo derivative of zeaenol (the 5E stereoisomer). Isolated from Fungi, it exhibits cytotoxic, antibacterial and inhibitory activity against NF-kappaB. It has a role as a metabolite, an antibacterial agent, a NF-kappaB inhibitor and an antineoplastic agent. It is an aromatic ether, a macrolide, a member of phenols, a secondary alcohol and a secondary alpha-hydroxy ketone.
445947	4.4488916 14.530977 5.2336006 -11.654303 4.0712347 -19.90473 -3.0214276 10.209397 -1.6976495 6.823285 9.534486 -16.08842 -2.4267437 -1.3083665 -1.6758089 -6.498619 1.457156 6.8455534 -27.652063 4.8205056 -12.888677 -12.746772 -3.3077922 -23.098347 -9.917218 13.752142 1.3864385 16.758574 -9.303894 -11.705188 2.1904619 -8.173491 -0.71113276 14.26206 20.628641 8.902095 -9.536487 27.967852 -2.1032834 11.797897 -11.48449 -12.65679 -3.884253 -6.9136086 -20.653086 -0.2946375 -4.242941 9.2353735 -2.2628486 20.200365 17.876799 5.5321126 13.900623 9.406979 17.227957 -12.629856 1.0134982 1.1506479 -3.0892155 -6.6647086 -0.7632428 -22.620598 3.9668436 25.169088 6.3357882 1.749575 0.6729266 -0.43112034 7.180492 -5.7201533 -0.34309107 0.41799805 -14.453275 13.623367 -3.0981743 -1.4247599 -11.060886 16.105165 2.2353678 4.60057 -14.717839 -8.057121 -2.220276 12.399627 4.826435 -0.64202166 12.662292 8.10981 24.400343 -12.863636 4.353323 9.140872 9.817485 -0.5686233 0.028282665 -3.0870059 11.064427 -0.5921244 11.934 10.472859 15.013019 8.940588 -15.299215 -1.8532125 -11.857768 8.738858 4.140218 2.6396122 6.7620606 18.458237 -11.788728 10.911657 -11.691474 -2.641334 9.321209 -4.3163004 -4.8144293 8.388467 15.840335 17.620804 24.2027 6.6173778 -20.262098 -3.4752502 8.810709 -33.0898 20.706682 23.091396 -2.4914877 16.676325 19.573822 -8.587493 -12.651727 14.756224 24.508848 -2.0080726 11.84037 3.9322252 29.939165 6.8495994 -14.537551 1.8990911 0.8494954 8.792144 30.0869 -28.54722 -11.9428005 26.8249 -20.361023 4.55973 12.803328 2.8602364 -17.534256 5.6571317 -9.849509 10.104328 21.441704 23.747967 34.87256 -5.149591 -25.733822 4.6816425 -15.988074 -12.56851 14.866705 -0.63050747 25.808346 18.811584 -14.7701435 12.011342 13.643661 21.449173 1.062247 1.1210928 -5.3233323 -1.1004082 29.480873 13.740543 -21.227615 -20.918978 -2.7214878 2.5626028 -13.0559025 2.710276 13.14627 5.667113 0.1303164 -2.189372 9.729321 13.396436 7.534586 26.18896 -1.7040505 0.7065931 -1.304064 5.164986 3.8428297 13.10164 6.8802996 3.0223196 -13.514912 -2.980954 9.743443 12.8341675 6.4995766 -10.988395 0.99595153 2.1183915 1.7571583 8.398913 -6.211174 -2.4300466 5.2677836 -15.445075 -2.718071 2.6713753 -13.77718 -1.3410118 20.800806 -8.456576 -7.969538 7.238545 -10.01991 13.270053 -32.329132 -2.17566 -13.02761 2.260013 -8.690455 12.352688 2.8318822 6.252082 -9.990819 -7.6992517 -0.18125641 2.1528776 27.298752 -0.09672955 -12.838014 -0.32758617 -3.3309257 -5.4070597 4.9254956 -5.1939735 11.0113945 5.3580704 3.9000466 -7.5130234 -6.2546606 10.686717 11.509827 -1.1216997 -5.4394693 4.9332476 6.752362 0.8329736 8.851879 -21.253315 -13.884446 -3.6990535 -0.4096219 -11.849234 1.2828594 -8.067219 13.129527 -2.4072409 3.6495097 -9.991161 16.148771 -7.1114492 -9.004762 -4.828843 4.456534 2.488449 10.111833 27.659447 -9.24059 -14.924805 15.72411 -3.7957673 -5.4510837 -5.801178 -6.5627103 -5.2433586 19.145996 2.5820203 1.9655476 -7.2097025 14.307469 9.306576 15.922608 0.20423 19.331833 -1.807429 8.376283 -19.662413 7.5035963 -2.8469355 11.936806 11.531523	1-O-(1-O-hexadecanoyl-2-O-heptadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol is a phosphatidylinositol where the 1- and 2-O-acyl groups are hexadecanoyl and heptadecanoyl respectively. It has a role as an epitope.
5460900	-0.418199 0.9967861 -0.17955494 -2.5615726 -1.3791186 -3.847918 -0.30424815 0.7948422 -1.3937806 0.51545954 2.2741516 -4.452607 -0.37700126 0.13344915 -1.0868998 -0.7072201 -1.9593726 -0.9474379 -3.2544606 0.902894 -3.9491503 -2.406482 -1.832102 -2.8775635 -0.994633 0.17164913 0.9311145 2.167818 -0.7981193 -2.0633216 0.7970773 -2.746635 -1.2374623 2.4913325 2.5526612 1.7171826 -0.5673954 1.0029194 -0.32837367 2.3442636 -0.8776693 -2.1860797 -1.0649787 -0.89175487 -3.3374374 0.16268554 0.7835298 0.9021404 -0.33344972 3.0286283 3.101883 0.33788186 0.9286916 1.4666264 0.8102767 -0.28693044 1.5263208 0.041617304 -0.99279 -1.4421129 -0.3409313 -3.0012467 2.2594893 3.6491876 -2.2563581 1.493059 2.3781207 1.0118006 0.36884063 -0.23194245 -0.041480035 2.5616453 -2.6880534 -0.95926225 -1.5669956 -0.6252166 -2.1689446 0.92865413 0.6724452 3.557005 -1.7434454 0.16979614 -0.6529269 2.5718882 1.4705127 -2.8323433 0.4321324 1.2412019 2.3020964 0.701774 -0.9577987 0.20008174 -0.41117495 0.34087965 -1.5880642 2.4177852 -0.427216 0.9945909 -1.9800185 0.36245096 0.8140065 0.10794864 -1.4377531 -1.0569799 -0.101046614 -0.7555141 -1.5780212 0.42452437 -1.2740809 0.93343246 -0.9725252 -2.6558688 -2.3222766 0.1809721 0.35965624 -0.46770173 0.754101 1.8816326 1.4611152 2.1152716 1.1804116 1.0917743 -1.8985162 0.22894804 -0.46086895 -2.5746176 3.5747406 3.9280705 -0.46894687 -0.9078254 4.0037007 -0.19576558 -3.0249505 1.2609698 1.0306411 -0.427584 -0.19949369 0.36330956 4.87677 -0.32565352 -1.7391441 -0.55336416 -0.1450263 2.5203485 3.1709497 -4.111862 -0.61018676 1.7434876 -1.5702438 0.26646146 -0.7813396 -0.39968368 -4.318231 1.5686153 1.3349215 -0.90089685 1.5087874 1.9085327 1.7771012 -0.43843013 -1.9951608 1.0207833 -0.40534467 -2.952143 -0.066199556 -2.3009331 3.4451864 1.2086384 -2.0298705 0.5439361 -0.7972848 3.2162745 0.541781 -0.15097608 -0.67477965 -1.6278809 3.8884213 2.7351882 -3.5259838 -5.24811 2.4310536 0.0661279 -1.9726406 0.81581074 2.1137762 0.75967294 -2.0367777 1.079218 1.5090253 3.304995 2.4785848 4.0261045 0.30367905 -2.41985 -1.1033365 -0.1313971 0.6399936 1.4421057 1.5197761 0.6002198 -1.5799243 0.78513026 0.09127568 2.045786 -0.73371613 -0.30243406 1.9165438 -0.3757762 1.647051 1.3628997 0.6011057 -1.1343583 -1.1222886 -0.43259782 0.316413 0.59011394 -1.752274 -0.44933915 1.6981906 -0.14390667 -0.5575556 1.3662201 -1.185161 0.99064976 -4.25355 0.049417287 -1.7891581 1.2089677 -2.6807976 3.1936367 0.2822783 2.5452266 -2.2226045 -1.1322114 2.8741927 -0.6346622 1.3380892 -0.026241545 -0.89260334 -0.12446988 -0.6767613 1.8495365 0.52878696 -0.47697452 1.1571369 -1.2703794 -1.6994447 0.29910955 -3.1635263 0.5684696 2.3465147 1.0736766 -0.516773 1.7592336 -0.8095465 -0.6141191 1.3113563 -1.8769685 1.0489119 1.1968055 0.73632425 -1.169393 -0.16522135 -0.22478619 0.98642737 1.6436307 2.4102793 -0.044623718 2.8601449 -0.4677812 -0.2467036 -1.3198544 -0.37564334 1.5029304 3.0638046 -0.39818427 0.65578264 0.9363555 -1.171988 -1.8636825 -2.7622764 0.63533473 -1.0966903 0.9297509 3.3428357 -0.07373786 -1.063821 0.8823741 2.0469515 0.5433922 4.20584 0.48137775 2.000094 -3.4971275 -1.6303332 -3.3307648 -0.9397035 -0.09062742 1.5140426 1.2855853	L-leucinium is the L-enantiomer of leucinium. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-leucine. It is an enantiomer of a D-leucinium.
10015663	1.6764249 6.445205 -3.6878722 0.38861665 -3.5542307 -4.821141 -4.3360624 -0.2812884 3.4539592 4.8310256 2.8364105 -3.219842 -1.9003975 10.757482 0.13311087 0.25548378 9.47994 -1.2292569 -10.364557 4.164411 -2.8871095 -7.909202 -6.072022 0.7512171 -5.589652 -0.23570006 0.21877694 8.49637 1.276704 -3.2263718 1.5319223 -1.653818 -0.26777452 4.5691147 8.572244 -1.3550379 -0.3664433 3.3997078 -3.4787488 -1.9861653 -3.7595124 2.4729156 6.048183 -2.597517 -1.9746532 -6.34245 0.8743744 -1.4430447 -0.13410252 3.9666636 5.788451 -2.8668513 4.761019 0.18078066 2.7284002 4.5152493 -2.4065063 2.6284513 -1.4952929 0.7744634 3.8657951 -1.910117 -3.767585 7.5398703 -1.8668196 -0.5653276 4.1748147 6.1229787 1.9594374 -2.5685434 -2.005979 1.5590947 -3.4224317 -0.049862325 3.995825 -3.2944002 -4.104944 7.772073 4.155141 5.231032 -3.8698018 -1.8127513 1.4808956 5.19658 0.80409676 -4.2965493 3.3753924 -3.6002572 8.263137 -4.6777315 0.9937381 0.41852617 -2.4987512 1.2792864 -4.6070466 1.7883598 1.7042243 1.1445969 -1.4739267 -2.9002316 2.587541 -6.4152207 -7.544485 0.19662341 6.359587 3.675009 -2.6910937 -4.139324 -2.9073832 3.5261884 -5.06703 0.99888706 3.5896175 -1.0428132 6.097331 -4.2624407 -0.8740268 -2.2077112 5.922486 3.9849548 1.2947562 1.143929 -4.434715 -3.3373346 5.523122 -8.140656 7.6291857 1.213977 -3.5446117 6.312873 2.1710162 1.2470242 -6.9931793 2.6928172 10.694291 1.7829797 4.414196 2.8549612 4.453316 7.3047757 -1.8208319 -1.845162 -0.33922982 3.5447948 3.4456604 -0.07394962 -4.2296934 5.029989 -5.8653 -1.7553269 0.7507409 -0.8369314 -8.618301 2.617761 2.0473514 -2.5774803 6.379189 2.6349702 2.7951121 -4.5496225 -4.976054 2.5677667 -4.0828905 -2.4058383 -4.420813 -1.1439637 9.679559 3.578645 -5.6675305 -3.7980506 -0.9061188 3.6974676 2.2287037 0.1220869 -2.1892126 -2.7476273 0.5073296 4.483044 1.0486134 4.964062 -2.2264178 2.6395707 -5.544515 -1.6109111 1.8570236 -2.8461432 -3.8942847 0.7758206 4.3100357 0.17613095 4.876831 3.7500024 2.126237 -1.2671888 0.6822977 1.575548 5.184797 -0.479772 1.5170896 3.6809208 2.150743 -3.1384356 2.7286243 6.6988473 3.2421372 1.8802449 1.8150691 -3.1307218 2.8983386 2.9428308 2.4438078 0.5223872 -1.6958506 -5.197345 -0.10099628 2.6496935 1.1148925 -1.9679787 -0.380114 -0.44163206 1.8764004 -5.9759283 -1.2836263 2.0761032 -2.4849272 -5.444882 -2.6358154 -1.4536996 0.10011557 1.4472814 1.9086947 -0.04968343 5.3331847 -0.007778868 -0.48888332 1.5331975 3.6598942 0.07592833 -1.9171023 -5.6620116 -3.4751546 -4.445242 -5.603289 0.21366408 -0.83234257 -2.1466322 1.2482675 1.453691 -1.3672726 -5.9004045 4.3261304 3.1423056 -3.3869205 3.3229353 1.4494121 4.8593583 5.2887425 -4.142927 -0.8539467 1.3551 -4.8316655 -0.1727739 -2.995007 -1.2022185 -6.314906 -2.9405727 1.325765 -1.668734 3.148597 0.38622388 -0.5246694 -1.7176075 -1.7475575 4.566115 4.298276 -0.30360785 0.7366051 1.2288401 -1.0594049 -3.7723591 -9.8098545 -4.0168457 -1.256599 3.6266215 0.5978076 -6.04236 -8.761273 -1.3028216 7.0113873 2.3782449 -0.8006946 -3.0631363 10.868777 1.4641483 -1.2767397 -8.671327 3.7112877 -4.1001887 -0.0420176 5.3752165	Carpesiolin is a sesquiterpene lactonethat is 2,3-dihydroaromaticin substituted by an alpha-hydroxy group at position 6. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol.
23377346	-2.1999328 5.5992184 -0.41469264 -8.439612 -3.0407884 -9.80072 -5.2621083 -0.6324424 -5.104543 -0.81950456 7.6129947 -8.151853 1.7789605 2.0401216 -0.3529967 -2.0299351 -0.14697807 -0.79485035 -10.422747 6.1567917 -8.316465 -3.169532 1.4741682 -7.261802 -4.272333 -2.4340973 1.4700025 8.798294 -2.6547732 -6.2524815 1.4744015 -4.9768376 -0.82778996 7.731537 4.444209 7.0117617 -0.13219082 3.21533 0.0672913 5.4147415 -2.294508 1.2954171 -1.8719852 -5.013774 -6.804098 -5.076606 5.25846 -1.7170975 -0.84616375 7.0096865 8.972728 3.0125008 2.1148813 3.3299203 3.3135393 -0.01796329 3.3479617 -1.394237 -3.7256165 -2.201854 -2.3293054 -3.9484258 4.0251746 6.938936 -4.509057 4.0548973 4.9974804 3.9649053 0.87064797 1.325837 -1.4700354 8.933572 -7.261601 0.135997 -4.492205 -0.6627675 -7.419991 4.383372 4.359595 11.006713 -4.4391117 -3.2537658 -3.097299 4.7098393 3.4984155 -4.901505 0.019640893 2.5942302 11.028167 -1.2079387 -3.0236697 -4.2704206 -0.6844184 6.2482934 -0.37272346 4.953138 0.8855143 1.8727123 -5.5771413 0.83160555 1.998523 -2.283539 -4.743617 -4.599554 0.15663105 -2.3977745 -4.1038036 -4.311712 -2.1170478 7.0870957 -5.2732663 -9.015525 -8.647039 0.48075193 2.846426 -1.3848017 3.2297935 5.9421372 0.26684457 3.92357 2.85867 -2.7114115 -3.7302456 -1.3564957 6.395119 -9.244888 11.22301 9.670588 0.47350392 2.4342432 10.062115 -0.7437 -10.19083 7.5823784 5.15471 0.03383474 -4.1574397 -0.37682188 9.037669 1.4891776 -3.7662125 -3.2225945 -2.3129528 2.1097713 9.60156 -12.596408 -1.883788 4.0328255 -6.0694137 -0.59649897 3.1221292 -3.2782283 -9.072847 4.4170556 0.7587867 -1.3882073 3.7941792 2.2274618 4.956961 -6.8976684 -6.01067 -1.196135 -3.896567 -6.670861 1.5848365 -5.2036324 13.609762 6.4192014 -5.8909802 -0.096378416 -1.6124457 5.25818 3.4647036 2.8153582 0.52856785 -5.7139764 8.865868 6.03439 -10.221579 -9.612072 7.407104 0.0044607595 -3.4128625 3.2628567 5.2117887 2.0850594 -7.6508 5.4400296 1.7102485 5.3132625 8.346111 4.8130097 2.2355318 -6.471379 -1.3301337 -3.8021045 6.2852206 1.5989343 1.236583 -0.7644329 -1.8830277 -4.0770493 3.4621923 5.8523607 0.27102536 0.18348578 4.2612886 2.4779701 6.044676 4.014865 -0.28469816 0.29372373 0.538616 0.90710664 1.9380816 5.118685 -6.088623 2.3432982 2.4477887 1.045288 2.221521 -3.1320958 -6.142976 -0.055027455 -9.9831295 2.3135176 2.1430013 0.81805915 -4.689061 2.7651744 5.2907186 8.723409 -4.961993 -5.17458 3.9137979 2.9288366 2.95973 0.40416357 -2.2635534 1.3493491 1.4518317 1.3774505 1.3735536 -0.780306 -0.24826287 -2.7358944 0.6044965 -0.21663323 -6.585261 1.243728 4.877062 3.7873347 1.9370744 -0.9091015 -3.9434078 0.0033581406 5.0575013 -0.55495024 2.6410472 -0.6726284 0.1403927 -2.7890375 -3.2732892 3.2461874 -0.73251903 1.28729 -1.0299859 3.3877032 4.0901794 -1.0034257 0.49622667 -4.3417816 1.2877357 5.9014406 10.639808 -4.642239 1.8497795 2.9694495 -1.3094811 -1.3942883 -9.316725 -1.6148201 -4.3660917 7.970403 5.678922 2.3025765 2.8946261 -1.3494334 3.285598 -3.7390418 8.249831 1.8011779 7.2628818 -8.892651 -0.74639 -8.435146 -1.8091042 1.3061079 1.3273137 3.8987114	L-(S)-valifenalate is a methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)-L-valine with the amino group of methyl (3S)-3-amino-3-(4-chlorophenyl)propanoate.
5460502	-3.1593595 8.020471 -2.3251464 -3.4853513 2.2089682 -10.203649 -10.16341 3.203053 -9.072861 3.9508789 6.9886723 -5.045909 3.1436617 9.121748 7.73275 -2.4216197 3.5055027 1.9616165 -10.811779 5.682023 -6.2748194 -1.0514009 1.4967899 -7.6604853 2.081748 -2.1631846 -2.8281784 8.023199 -1.6968491 -6.189139 -4.153691 -1.9422513 3.9273338 1.8815348 -1.963155 5.2560525 5.686633 1.3331012 -0.033441707 -0.63830775 -5.2286053 3.0585217 6.062253 -5.0472946 -3.8964434 -3.8675437 12.223076 -5.3761997 -1.7663313 3.5455828 10.533554 0.89739364 3.692671 2.1795723 -6.4709244 -0.58771247 -6.601191 -7.901485 -7.9331346 0.96812594 -1.1731284 0.2732533 -0.6714712 2.446584 -1.0635338 3.6849816 -3.9115884 -0.5993239 -3.9069064 4.940967 -0.2328943 5.13837 -1.8316765 1.8443928 -2.1316605 -2.719359 -4.7557826 8.822915 6.0996146 8.946189 5.806726 -3.7022552 3.3233562 -0.3819255 -5.455631 -3.189889 3.876906 -6.6065774 10.075103 -1.0466425 -0.18304896 -12.790536 -0.46274248 1.7310896 2.598355 2.8587914 -1.9808865 0.33127293 -12.149935 -0.9815283 -4.65424 -5.6801276 -6.3696365 -3.7394164 6.317917 1.639986 0.32040468 -6.4270267 3.4046423 -0.50798166 -2.4269469 -7.847601 -6.2027054 -4.162089 8.593275 -5.807023 6.665436 0.38199085 0.15944362 6.9638906 0.14908932 -1.0603243 -7.3722854 -1.6812047 12.459252 -8.792674 2.560647 6.844046 1.6274748 -0.3474685 6.5479155 0.9059175 -9.875893 -0.55046916 7.972338 6.362222 -5.8259616 -10.109112 -1.8743311 5.056298 -3.4473896 1.5955635 0.9022758 5.8738093 15.756893 -7.896899 -1.2942673 -0.4340159 -7.8936863 3.0926523 15.6427 -10.627622 -18.13849 4.07677 -3.9156861 1.0616397 3.1432133 -1.677146 -0.99710107 -12.318787 0.7167764 -1.2046379 -4.665814 -3.119075 7.1842165 -2.1761513 15.884045 4.921392 -2.7970111 -6.6067 -2.228128 -3.6657195 9.186386 -0.84554327 6.9703903 -6.400488 5.7169123 -2.4228098 -10.64248 0.40514264 12.5068035 -0.7873952 -9.218232 -3.0112152 5.2110753 0.7356969 -11.835581 4.241712 -4.366958 -0.04972533 10.282621 -4.130904 -1.295111 -4.496413 -9.084519 -2.9106896 6.453357 -0.88549423 -2.011865 -1.5505165 3.2148342 -15.645157 3.1440294 3.2127435 1.0088668 0.15623768 1.5544615 -4.2881923 9.901086 4.2345757 -0.8038432 12.213491 1.685297 2.1893551 7.4124637 1.2409701 -5.276841 5.5414796 -0.23305675 -6.170708 5.6126213 -13.735608 -6.900639 -5.6284 -11.048451 0.74920875 9.79841 -2.6966906 2.3743267 -5.024339 4.814399 13.671197 5.25228 -1.3835385 -4.6023655 -1.5242968 -7.1713653 0.770517 2.3217506 -2.9681907 -0.09024994 -8.05974 -5.6510763 0.74471134 -1.9587848 -4.4577193 3.4022093 -1.7768259 -7.3540115 5.0099764 1.1907363 11.22969 6.1089964 -2.1846416 -5.583116 -0.04611788 4.426697 -5.959283 0.29428974 -8.558011 -2.9732578 -2.997111 -10.1319 4.4116325 -9.808546 -3.564643 -3.8331182 1.7601013 1.0925496 8.335785 3.8637605 -2.986231 1.4446244 13.311835 13.206021 -6.789404 6.174216 9.987072 0.27892405 -2.2098963 -10.186714 -12.187113 -8.13026 10.466244 5.034386 -3.8998597 7.693935 -1.2271793 6.6943264 0.112557985 2.0895767 3.7481635 7.8887124 -2.5250428 3.4530752 -3.9009395 3.3039794 0.14499494 1.6475979 4.701529	(3,4-dihydroxyphenyl)(triphenyl)arsonium is an arsonium ion consisting of tetraphenylarsonium having two hydroxy groups at positions 3 and 4 on one of the phenyl rings. It is a polyatomic cation and an arsonium ion. It derives from a hydride of a tetraphenylarsonium.
91849602	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442667 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.5693817 4.1598706 -0.91398644 4.832706 -6.645314 -19.856472 8.586226 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0.8487171 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.43328 2.3817832 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633098 4.9739304 -0.2863654 16.601707 4.9956794 -2.291647 7.808334 -0.5915653 11.877016 1.086219 -3.6905894 7.6389885 -2.7648544 -0.8725941 3.1252842 -5.8152423 0.50751036 4.383422 -4.437411 -0.54989594 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.454161 -12.579928 9.074044 -0.73656255 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844388 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.043358184 8.8116045 3.7954543 -0.40315825 2.1368506 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.6749847 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.32535 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997386 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.3643928 -2.460676 1.2909333 8.137972 8.710623 -1.921868 -0.29101917 -9.155352 1.3946896 -8.078786 -0.42089662 0.3279086 -3.907982 2.8614953 -6.4648128 2.2520626 -1.2114959 4.9758472 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600442 6.1438656 2.0800614 -1.5055801 -6.408725 -2.9119558 -4.565031 6.165231 -0.7567419 1.0560912 3.137231 -5.600255 -1.9175832 -2.312533 0.45931488 7.3982625 -2.7152824 -8.305139 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587898 8.599746 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511875 -1.9634633 -0.5530569 7.0604153 2.4884422 1.3616647 -5.3159018 -1.600214 -2.83245 2.7711592 2.6155043 -5.8709855 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.312571 4.0227675 -6.888741 -3.7220259 1.6996773 -0.09850146 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545533 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781816 0.26579568 7.218932 -6.6903243 -5.2253346 -4.1757736 9.667438 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Alpha-L-Fucp-(1->2)-D-Glcp is a disaccharide that is D-glucopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-L-fucopyranoside. It is a glycoside, an alpha-L-fucoside and a glycosylglucose. It derives from a D-glucopyranose.
7048574	-5.8641996 1.2217319 0.9725801 -2.3300622 -1.1049832 -5.551247 -9.240514 -1.3186436 -2.90254 4.9943323 10.214914 -10.611227 3.292895 15.371149 5.141759 -2.522661 5.81045 1.6557016 -17.070555 8.272634 -2.9403572 -0.74268013 0.6842502 -11.719505 -4.4061995 0.78279966 -3.3531733 15.867466 -3.8410587 -4.75564 5.1934476 -2.871472 2.3344183 8.116217 4.8034415 4.2900357 1.6440221 7.8190074 -1.4363028 -3.806014 -2.0566018 0.44119316 -2.1692944 -9.796213 -1.1296531 -10.278544 9.3106575 -7.457983 3.1046364 4.9797025 9.516462 -3.683258 6.8677316 3.53589 -0.5261377 0.29748803 -2.091351 -4.5529184 -5.990966 -4.824382 -5.8583903 -4.6318045 -3.1467738 12.616983 4.12908 -3.6206284 1.1502953 -2.7788105 2.2178848 4.941113 -0.2051711 1.0286319 -4.852066 5.184004 -4.929928 -0.23086484 -7.6911745 11.025667 9.650216 10.899164 -0.9077771 -2.4013462 -0.09736979 3.489759 0.13060205 -4.0462594 0.25906917 -3.8973126 15.715505 -2.0860898 -5.557643 -5.1827297 3.1954815 -1.6231977 4.3965592 3.4846203 2.8286374 1.3921447 1.0889676 2.7448382 3.2185478 -4.6493382 -5.382087 -2.130907 -2.575199 7.307326 2.7239792 -7.9809513 2.2389095 7.737178 -5.0485983 -4.091433 -10.493634 -4.9133215 7.68494 -1.3362501 3.6861563 2.9022245 0.45976692 5.361981 7.3591013 -0.5116507 -3.015967 1.8344148 7.277542 -14.683975 10.57817 6.51227 -3.5275679 6.1018887 7.983587 -4.569806 -11.809726 3.7094955 8.689847 4.891108 -0.21019645 1.2106006 6.942713 4.9616127 -9.585308 0.104074165 -0.6565381 1.4538858 10.187471 -13.385313 -4.2014985 3.8497038 -10.241425 5.3681765 7.220591 -6.558738 -14.974235 6.182978 -2.8140357 5.2489233 4.0248866 3.0254543 6.508611 -5.7073627 -6.3920937 0.3303325 -4.545657 -4.017782 10.056076 -2.9316509 10.712567 11.585575 -4.0076833 -1.892717 4.0888486 6.157311 5.1194186 -1.7334083 4.7159147 -6.7608414 8.366718 4.0051656 -12.942986 -4.889832 7.072579 0.52647656 -3.1589985 -4.537578 6.5374246 -2.355225 -8.530601 6.2180943 2.2969456 4.4866276 4.210075 -0.35225737 -1.2668991 -1.345305 -1.1509433 -0.013059497 0.92705256 -2.9403915 4.429655 1.852287 2.832092 -4.7643614 5.4568634 3.5727727 1.079054 -1.9396045 -3.832128 -0.4643466 4.5698905 2.4345179 -4.7329364 5.690886 2.373701 -3.5825307 3.8616908 3.5721729 -3.2541513 10.249243 3.9811516 -0.7457751 6.9112806 -9.238556 -7.770904 0.046803266 -12.108569 -1.4060416 5.3434763 -1.9375876 0.75384843 -0.8368894 3.8357341 13.664918 -1.3636351 -5.542655 -0.62833726 2.2740028 0.120074965 0.18671468 -1.8219697 0.10371943 1.9714284 -3.5183105 1.2800026 -3.0663288 0.4447296 0.22052538 4.179891 -1.1656071 -5.748433 2.8061717 0.37194932 7.2012315 11.994745 2.2529864 -5.3210597 -2.1983519 2.5312023 -9.310948 0.75354886 -5.0887203 -2.05945 -2.9506097 -7.525555 -0.11007908 -2.5584733 -0.027412042 -1.6595614 1.0982445 2.5339289 3.6415067 2.0391774 -8.993335 2.6329808 10.890035 15.640766 -5.6440415 2.9988556 8.307145 2.5822434 -3.3858757 -14.453199 -9.843495 -16.634119 6.417156 9.431951 -2.020301 5.6824484 -2.3141408 7.742654 0.77964675 3.897983 4.605419 13.095151 -8.149953 3.4453416 -8.626485 -2.137218 3.753646 5.3249416 8.909725	Dexverapamil(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of dexverapamil. It is a conjugate acid of a dexverapamil. It is an enantiomer of a (S)-verapamil(1+).
25243247	-3.1556156 3.5858076 -5.220656 -6.060201 -5.1328692 -7.86998 -5.9152412 3.2630672 -0.84498495 6.542703 9.061251 -9.844582 4.498721 14.503855 9.232938 -3.2050626 8.131062 -2.4659424 -19.057306 -2.1005852 -1.1767535 -10.138263 -3.2579222 -10.929112 -1.5662098 -3.3525655 3.7242231 18.020855 -3.403379 -3.3824859 -0.023148276 -2.120397 6.0686994 2.6340885 6.526598 5.609086 2.0277874 3.4241025 1.2490252 -4.5415072 3.028822 0.53141683 0.2131091 -12.6274805 -2.0969577 -3.2852786 7.3531017 -3.8964167 2.1265752 11.4084015 9.298407 -4.4340515 9.310232 10.136691 4.6745925 1.7675076 -10.325959 -6.146089 -5.072212 -5.8966556 1.2330886 -3.9985294 -1.6772774 8.229097 -5.484906 1.4421555 5.1579375 1.1050603 2.6595461 4.8224096 6.0949693 1.8869612 -8.302834 1.0219746 -1.4138088 -3.0419233 -11.91777 10.462885 11.861733 1.8686962 -2.7728221 -3.469053 -2.3680758 0.9296205 2.687878 -1.4391255 0.5969572 -6.165568 10.770553 -3.116208 -2.0019567 -3.599166 5.2870283 -0.10357517 0.50402325 1.7818183 6.258042 1.89795 -3.0910811 -3.7263775 3.074513 -9.373755 -13.933487 -3.9608693 5.121893 4.1127176 -0.4896124 -3.1071584 5.3320584 -0.82101405 -4.7098575 -0.9220926 -8.504555 -4.111865 5.3363805 -8.531284 0.60430413 1.4642986 6.151789 14.356005 7.3001285 0.9603716 3.2335875 -0.033723235 7.7256083 -14.845572 10.007198 8.847307 -5.1143365 8.12872 6.556941 1.8237929 -15.904638 5.7070165 17.034826 5.2333007 -2.2596407 0.21233863 16.280659 15.5901785 -9.214371 -3.318385 -4.0462146 9.568988 11.86211 -20.77722 -2.7212188 0.13925211 -16.39928 2.4725766 3.6437986 -3.173283 -24.602642 7.6785364 1.2654352 -0.42698112 11.021458 7.8100605 8.281221 -11.627784 -12.087304 3.3737378 -2.2492032 -9.80767 7.530697 -2.8729064 10.221192 10.694815 -8.195442 -4.4459143 1.3415012 10.256848 7.180925 0.6902981 -3.1233597 -3.8960757 10.332335 9.468646 -5.517739 0.8237877 3.803219 -1.9910597 -14.217467 -6.0472956 7.89931 -2.5815978 -8.515905 1.9667401 0.40438253 0.71764183 3.6507185 6.103502 4.342189 0.500159 -3.194022 0.7963615 8.007307 -3.6341176 0.05324635 3.1006665 3.8222418 -9.378759 4.3276315 6.692175 -1.1090013 -0.768651 1.3263392 -7.8715262 6.690008 1.4782476 -5.642073 8.12347 0.9388381 -7.7899795 5.039535 2.489649 3.1666164 3.0058112 3.6822782 -4.068559 2.5740275 -2.5928316 -9.096671 4.2729554 -11.225151 1.4786316 3.0007625 -1.4803631 2.5006144 -3.2245734 5.8931823 8.11663 1.5129399 -5.047672 -1.0374053 0.17522493 -2.0140464 -3.5918534 -3.2353554 -7.8734465 -0.5127463 -3.6110744 -4.8279567 -2.8931625 0.4996041 1.2297637 3.0131125 0.46586818 -4.249068 4.065443 2.6023743 7.5608087 1.9915446 2.754336 -2.4363945 -3.985353 4.9674997 -9.81176 -0.3952022 -5.225169 -3.1249735 -12.071832 -8.02985 3.1198328 -10.095362 5.952921 2.9954038 6.449781 3.041813 3.9757063 1.2840152 -5.359711 2.0188465 14.805547 8.492225 0.03665808 3.8233604 8.538392 5.221422 0.30595553 -18.520092 1.2401493 -10.375611 5.8491454 9.161821 -8.802395 1.1765324 -0.12087783 14.763877 6.009141 5.2130895 2.5390754 11.957067 0.081943385 0.36586154 -10.048741 4.1323514 -0.22760662 3.319698 5.343479	Lespeflorin B3 is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4' and prenyl groups at positions 6, 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydroflavonols, a trihydroxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
44558880	-11.328145 17.594791 9.311616 -7.5300527 -1.0991678 -48.16544 3.5405025 -1.0884454 23.021255 10.922199 5.164077 -12.222952 -21.03479 9.440335 10.052125 -6.04068 10.7977085 -22.496704 -55.99321 26.472586 -17.536186 -39.242012 -26.436092 -14.389032 -19.591793 4.6729074 9.972964 16.583118 2.6426363 -19.947317 8.305798 -9.235795 4.107161 22.495562 38.319057 6.246487 -12.759297 26.15644 5.099963 3.4371867 -22.073341 9.917504 -5.271074 -0.2253051 -10.107871 -2.0964882 -2.2555907 19.082836 -3.1763163 51.19208 21.05784 -5.677434 24.928972 6.4848795 38.623055 -0.8945068 -4.671612 26.186111 -8.916034 -7.890172 10.465161 -18.942776 10.065944 15.065077 -18.149292 3.978848 16.373226 6.9632797 -0.2640274 -14.064714 2.184712 13.380653 -31.528389 8.362777 -5.922896 -14.35706 -43.837357 23.747057 0.4904927 9.515426 -30.263723 -17.726717 -13.577095 10.912968 17.268564 -11.6062565 20.710403 8.601259 25.820412 -6.2806926 -5.611276 -0.26762187 -0.36222336 13.52438 -5.618131 -5.56639 19.65071 6.7981176 -0.8809541 -7.0544124 26.099112 -1.9832578 -32.23919 -5.5662847 16.902225 4.289624 -10.064538 3.2454119 2.499514 16.42354 -20.354649 8.501244 0.8290387 -3.6816437 33.89759 -23.03989 -10.31429 17.619648 23.18138 21.179152 20.731207 10.383094 -25.848589 -7.934603 19.350786 -46.053925 43.955997 25.527409 -28.585272 21.13496 4.051607 14.65 -35.750767 43.44564 48.907265 6.5764694 6.250799 -8.675793 47.656998 30.812838 -19.2088 -3.8475914 6.654724 15.402174 54.384354 -28.194391 -15.84648 41.381073 -31.318863 3.0135372 17.117447 9.884477 -27.319532 14.076641 3.1866088 9.839286 42.793514 25.884096 51.014175 -12.446372 -47.530373 0.8721322 -22.83864 -6.237014 15.310298 -6.4351554 64.26396 20.050827 -29.423151 4.3024745 18.5737 30.073654 19.830832 -4.2278466 -9.579446 -2.3733497 40.753677 38.829044 -13.276439 -15.221395 -22.114326 3.673389 -24.763603 5.7878766 4.492355 -5.687764 2.9980435 -14.679344 11.917175 2.550131 19.073193 15.136021 7.65912 11.078283 3.5257578 14.47555 7.167424 4.816313 6.9929147 4.8915477 -1.7505376 -3.5918474 13.701844 33.211006 11.509 -3.057519 -2.8196392 2.5278716 -0.04279954 16.132467 6.1438346 -8.8616495 -15.008393 -8.544472 -11.462301 23.350447 -8.413731 -0.10948674 14.498394 -10.76264 -4.2258277 5.100356 -5.581539 23.43995 -14.914917 -17.871153 -23.124332 12.596914 3.1694083 18.66476 -1.577316 6.4447293 -0.084436506 -0.16924739 -0.7613609 2.2485962 22.300875 -1.3458589 -35.80422 -15.112498 -2.7423599 0.40227216 1.5446243 -11.822667 22.220823 5.006962 2.088817 -16.374847 -8.857923 -1.9224395 11.883795 9.720724 -10.80669 15.210286 11.737733 14.074245 4.1684666 -32.493023 -12.104966 9.48027 -11.185837 -17.165354 4.4231668 -5.933359 5.754211 -7.385272 15.66314 15.994609 28.720285 -11.461428 2.126163 -1.1229824 2.8977828 4.5512695 37.260994 33.174145 -7.029133 -16.25949 18.084843 16.490702 -4.3205643 -1.9779048 8.500697 4.6032677 27.969278 -19.869276 -13.10471 -5.1804857 30.347225 7.928919 20.189924 -16.226501 43.680084 -11.33778 8.537797 -41.29664 -10.151908 -6.8181376 22.369232 10.682528	D-GalNAc-(1->4)-D-GlcNAc-(1->6)-[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc-(1->3)]-D-GalNAc-ol is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->4)-D-GlcNAc moiety attached via a (1->6)-linkage and a [D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moiety attached via a (1->3)-linkage. It has a role as a carbohydrate allergen.
56937282	8.609478 17.559523 5.465553 -15.957381 -1.5670016 -12.46871 -13.878432 7.0925007 -19.962875 14.402722 25.834461 -15.292145 9.777311 -2.611189 0.23635207 -9.449174 7.741584 16.886494 -25.64465 1.7014244 -5.1455855 -2.9338448 3.930967 -24.826096 -10.248413 13.609582 2.5995338 25.604124 -13.745376 -14.727669 1.6493173 -14.3591 -8.785976 11.306481 26.904137 15.69257 -5.3820767 27.542088 -1.3018043 15.591031 0.5098985 -21.828842 -4.4864483 -7.544238 -22.716238 3.4595973 -3.2688599 7.706136 -5.8863096 13.392984 20.970802 13.00185 16.69603 14.289701 9.2639265 -15.980911 -0.68189585 -0.7391804 -0.18022853 -8.810809 -2.142286 -24.986322 -1.2686794 31.145948 10.475329 3.33192 3.4089928 -2.6212072 14.028916 -15.46178 5.5509524 -4.382548 -11.947036 9.164065 -4.4663343 5.7427506 -7.499858 19.751888 8.729763 6.304533 -12.670584 0.4172398 3.957362 23.394682 6.2710495 -0.51768833 1.775279 4.3369317 29.173658 -20.876066 7.015445 10.960694 18.642433 -4.933046 -3.2325597 -3.0341644 3.0420368 0.48813167 10.471812 12.936727 11.850313 5.882202 -12.768584 -2.253711 -23.207247 13.327604 1.7625961 0.14296488 9.419989 21.153673 -10.5900955 6.5391035 -25.901012 -8.881195 -1.3851869 5.3411856 -14.69731 15.638676 16.369678 21.227545 32.587368 3.0125842 0.26707292 -0.3523552 19.24705 -44.529427 22.24019 32.208496 -4.252158 24.479626 26.841114 -18.832771 -10.831729 9.769513 20.649033 -7.9376645 9.05619 4.5822015 30.078394 8.108488 -11.763778 0.7192576 3.4342945 10.398251 24.25381 -38.940876 -9.938134 25.637047 -20.636349 -0.1539203 1.7423804 -1.9803089 -21.923178 5.88429 -9.2770605 6.571841 6.6985493 24.358988 38.087734 -7.1170754 -28.53146 10.861961 -8.306794 -15.709033 21.997667 2.7268965 10.209731 25.762672 -12.162957 17.059895 6.938465 19.867954 -3.5669382 8.0363245 -3.0987163 2.6232877 31.975344 9.7437 -23.671963 -20.6362 2.4463525 5.9996576 -11.454542 2.050032 18.136873 8.172042 -8.153203 -0.14125128 11.659279 19.157103 3.745593 30.398191 -0.09278861 -2.9129314 4.3899055 7.6789217 12.165242 14.554097 13.636045 7.129549 -8.695622 1.8078147 6.81317 4.014567 7.5402484 -14.714404 2.6553526 -6.215569 3.9491193 -1.4434083 -12.270555 2.6823876 17.588549 -24.159306 5.740034 -5.630527 -4.4987407 -13.926892 20.194855 -8.920209 -9.505701 22.425335 -16.550772 11.3533745 -44.131004 11.547741 -17.533718 -1.5405952 -14.619641 14.520463 10.6813345 5.4481053 -7.401333 -16.317333 6.452035 3.3050625 29.554848 -4.755552 -17.7586 -8.771763 -4.6993823 -3.879866 7.1076403 -6.3865633 1.9954672 10.028911 -0.09007117 -1.1612767 -9.834253 27.590837 19.507778 0.9444884 -3.9259229 2.0280752 9.345711 -11.572178 21.332306 -12.012095 -19.655706 -12.71413 10.18092 -13.427677 -6.2996087 -11.853694 11.196387 2.2477496 8.672023 -12.086115 20.493187 -7.8821187 -13.404704 -7.67549 2.347278 7.0144024 -1.482476 32.639355 -6.32584 -3.12418 20.741514 -10.884632 -15.838251 9.028896 -9.223745 1.2632164 20.185839 18.61432 5.239513 -12.339591 16.596262 17.142532 16.483324 6.0414276 15.478403 -2.2107036 12.480424 -9.311329 9.996854 0.56935084 4.493347 8.443616	1-dodecanoyl-2-[(9Z,12Z)-octadecadienoyl]-3-[(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl]-sn-glycerol is a triacylglycerol 50:7 in which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl respectively. It has a role as a human xenobiotic metabolite.
71464616	-3.1350844 7.7151484 -0.41172212 -9.936187 3.5049744 -16.662533 -4.6866946 5.4904547 -7.821275 3.09829 5.9917088 -12.0046425 1.5515352 -1.9862081 -0.3039414 -6.884454 0.8343053 -1.8824579 -15.271479 8.304258 -11.546178 -7.956036 -3.7793782 -11.510548 -3.4359581 3.534816 5.4354825 8.810403 -7.0225015 -12.171096 -2.4119716 -6.2881927 1.9339262 9.945969 4.3095546 6.033949 -3.9390767 8.154347 1.828219 14.016539 -4.1387672 0.8521775 -1.3144878 -0.7926011 -15.267982 -2.8390157 2.5360718 3.8132997 -4.530096 9.686247 8.533376 3.9356077 2.4208324 6.993478 6.01124 -3.315712 4.6059794 -1.3613776 -4.0113974 -4.583274 -2.114583 -4.2445774 9.266981 5.1440787 -10.91667 8.001961 4.4849906 5.0771813 -2.3280928 3.1673384 1.5446936 9.475247 -11.330795 -0.23430401 -6.043154 -0.20151646 -7.5017576 -1.411478 3.0946267 13.484414 -10.007854 -6.3272 -5.771628 9.503672 6.245003 -5.0435877 1.5181489 4.9836144 6.4060345 1.8347087 -3.2239442 1.1518633 -3.313756 8.020548 -2.1800392 1.052328 -0.3872745 -2.808094 -9.991877 2.2856479 1.7505571 3.086105 -7.118269 -6.9935083 2.4954839 -6.207354 0.2373684 -2.2148764 -1.3201193 9.12865 -7.069516 -9.015235 -10.818211 2.4080298 5.2366223 -6.368798 8.495767 6.9968452 4.8157988 10.460205 3.7353258 -1.555334 -8.960412 -1.2653366 8.995933 -11.177648 15.352815 14.833005 0.2574128 4.4510612 18.232508 0.92614526 -11.551315 12.665139 10.223454 -2.1295962 -6.4310036 -5.1916375 16.089054 4.334231 -3.0037909 -5.4002285 2.9224248 11.264572 18.217726 -13.284888 -2.075346 7.666262 -12.993435 1.747956 7.2947617 -0.943148 -11.787198 2.9674318 -2.351459 -0.8119122 10.9689865 4.6644397 10.475987 -9.734046 -13.726682 1.0036309 -4.776334 -12.314434 5.656261 -12.288653 17.830112 7.313369 -7.2636347 -1.0226347 -7.14708 6.119673 6.413046 0.95422065 2.9344592 -7.2335443 17.066185 11.899587 -14.44036 -18.446169 13.778935 -4.658916 -7.5027986 2.6536727 10.853507 3.6217234 -9.568721 1.9500742 6.485092 7.606059 17.55771 8.450075 3.10387 -7.9376073 -9.216576 3.0358033 6.2957106 3.5247447 2.3721886 -4.507455 -7.5410576 -13.363703 3.5111194 6.3433104 -2.4564013 -2.373929 8.417389 4.615917 10.971133 8.056413 0.6787038 6.3188314 2.4900851 -1.669107 8.669504 5.3334045 -12.121327 1.5501587 4.4135103 -0.7969602 1.5035676 1.7627889 -8.747318 2.6399465 -18.13213 2.9342198 -1.6826075 -1.0919572 -8.328648 5.616842 0.9006894 6.7189345 -10.344572 -5.1976933 2.0066106 5.3771925 7.6665106 -1.5738313 0.8699522 1.0607764 8.109213 0.3428895 -2.2572932 -2.877961 2.013153 -8.416668 2.3514686 -0.70184666 -7.0778437 5.7095537 11.435044 6.4446845 -2.321256 5.6734953 -7.6438217 3.7757301 13.465781 -10.154528 4.508067 -5.155807 2.7337368 -10.575742 -5.8638887 -0.5053313 0.3204067 1.6607257 5.9052896 7.5190325 10.593696 -3.3034806 -3.2389846 0.27357993 6.63185 12.80634 14.027346 -5.3105116 0.8536682 2.0485141 -4.113313 -5.1580524 -8.9373865 -5.4401016 -4.3064904 6.580526 9.724172 -2.710204 4.8940454 2.1006005 6.117088 -6.0936522 16.201492 -0.96388215 8.343784 -6.477949 -0.9182327 -9.008699 3.3133857 1.9470687 7.0606713 6.2463913	Asn-Met-Trp-Asn is a tetrapeptide composed of L-asparagine, L-methionine, L-tryptophan and L-asparagine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-methionine and a L-tryptophan.
98049072	2.7799077 7.8720675 -0.7746136 -1.9341514 -1.8217722 -15.328899 -3.383362 0.19946146 5.98729 5.763914 4.1082163 -7.2395754 -4.573368 12.568905 4.8453517 0.62658125 9.111578 -3.944594 -17.819439 10.621003 -7.2981005 -11.735161 -8.406052 -5.872272 -7.7250757 3.8518357 0.92222005 12.649484 0.44245654 -4.7402263 1.5049459 1.0627109 3.6925838 8.884304 13.283765 -0.12213132 -1.5712582 7.1750865 -0.8656066 -0.52087164 -11.035883 4.353961 5.1982 -1.932127 -0.56123686 -3.0260892 3.6886384 -0.4452447 -2.3910484 13.620603 6.720672 -4.543943 6.6519394 0.09144299 7.8339667 5.4849157 -5.142271 6.574391 -3.811558 0.38209552 3.0774944 -5.8879356 -2.8684165 8.655804 -5.392322 -1.8809214 2.4029558 5.687273 0.38837194 -5.2188263 -1.4363955 5.398561 -6.0567164 1.641422 2.529499 -8.4858055 -12.658738 13.137658 5.252385 6.541772 -4.8224826 -7.1411495 -2.6680484 5.162429 3.4814308 -6.811956 5.6189218 -2.4521644 12.140941 -5.482326 2.2342882 -4.800268 -4.2957234 3.4063864 -1.8352213 0.009590104 3.051923 1.6152465 -4.350702 -4.374044 4.8794384 -8.92188 -13.357394 -0.42531198 11.297021 5.268897 -5.901794 -6.711008 -2.7311783 6.1503296 -8.631972 2.3143826 6.1217923 -1.8169718 13.162015 -10.45246 0.17966786 2.787066 8.471749 9.354674 6.188206 2.8081129 -9.234211 -5.343503 10.166858 -16.855225 13.876747 8.085158 -10.260062 7.779973 1.7979121 3.2279055 -13.196506 7.469652 17.960733 6.434767 5.656737 -0.8697027 11.195083 11.88218 -7.5452285 0.26345265 2.7785363 4.886637 12.888798 -6.9185786 -7.8512015 9.130818 -9.700079 3.4133947 5.65491 -0.45268884 -10.381712 2.0120602 1.4576682 3.0430088 14.41036 5.0130754 10.458992 -7.459982 -13.946755 0.985094 -7.7264223 -2.235153 -2.6137285 -3.9445798 22.044989 6.132024 -8.261121 -4.350393 2.2499924 5.9230866 6.570441 -0.5288838 -2.0569015 -1.4987639 5.6614485 9.343665 -4.4731293 3.8836563 -3.371251 3.0023267 -12.559397 -1.0629492 5.192201 -2.9794946 -0.7645807 -5.284032 1.2387309 1.2103537 9.293295 4.1886377 4.2101607 0.21500553 -1.1344208 4.244718 6.0192223 -0.149423 1.3265064 2.3375854 4.717774 -2.71798 6.561438 10.005212 5.788464 3.0637133 0.58875877 0.25404024 2.4115448 8.101986 1.0301067 0.90617037 -6.326846 -4.531345 1.6944015 6.1606975 -1.0957713 -1.8130908 0.8079867 -3.7839935 2.7519834 -9.176062 -4.9960666 3.7338665 -2.5976307 -9.615906 -4.437102 0.6745061 2.5370457 1.9087802 2.4073613 4.1055098 5.2632666 0.9770119 -2.2101164 3.4509404 5.7665424 1.4806298 -6.089043 -7.015058 -5.6701884 -5.570496 -5.6440034 2.4984124 0.31088376 -1.6215403 2.2468762 -0.30819228 -3.2580633 -4.8809557 3.7770631 5.075152 -3.89154 5.244782 2.3019643 8.659497 4.600386 -11.763961 -1.8770285 1.4632891 -8.023 -2.2191439 -3.050568 1.1872423 -7.1950097 -5.2890434 3.605462 0.123495184 7.163015 1.3139278 -0.1356769 -1.0941144 -1.1531532 8.067023 14.584874 3.252724 0.10340409 -2.3352022 0.6638713 -1.1122679 -6.966937 -8.710326 0.31007826 2.5884721 5.0163093 -10.865397 -7.6144586 -4.1327143 12.266764 4.2339664 1.8441701 -5.3351703 16.624468 -0.4653556 -0.14594418 -13.699273 1.4373376 -6.3391285 6.150017 5.6987543	16-epiestriol 16-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 16beta-hydroxyestradiol. It is a conjugate acid of a 16-epiestriol 16-O-(beta-D-glucuronide)(1-).
72551552	12.014425 28.689491 7.968776 -13.820934 4.7814655 -29.31611 -11.452613 15.794281 -7.5996327 21.858656 32.304035 -20.537333 2.9008443 9.536985 8.343522 -13.700788 10.258114 6.8078775 -42.9525 14.701979 -21.562513 -18.635712 -16.1739 -25.543304 -23.00469 13.62519 6.5113425 29.554333 -13.1369915 -20.693401 -0.3684413 -9.397715 -4.128988 18.955742 34.92977 16.824745 3.68033 28.88034 -1.2179594 11.310613 -10.575798 -12.571431 -6.9434423 -9.025118 -26.166842 4.773896 7.893896 1.740047 -7.6822724 12.819943 32.19108 6.686033 22.199373 16.192804 21.308893 -12.720826 1.2445676 0.16293031 -8.638351 -16.93921 6.6343536 -23.446995 8.004792 26.757132 1.8025441 0.4681746 10.5047 1.0008636 10.027542 -11.222896 5.7144885 3.9197922 -22.788027 9.334045 -3.1423366 7.764909 -20.842342 17.385788 11.608928 8.749934 -13.283111 -8.74635 2.6536732 20.336794 5.7903123 -4.0978727 11.237995 7.346877 28.179596 -18.280773 -1.3041849 2.5762255 15.892464 -1.691752 -10.885024 -0.3849148 12.561546 -0.25992018 7.2088914 8.90072 14.968454 10.235934 -16.588053 -2.9694853 -12.008535 3.6896453 -0.6038193 0.47384036 13.374302 29.903688 -24.093987 -3.5692341 -25.10357 -8.39507 14.343178 3.2673018 -13.40475 9.873615 22.012163 22.676733 36.029198 -2.4806194 -19.658587 0.77640986 23.274803 -44.84009 38.75025 32.42444 -9.356613 32.74373 24.452198 -10.121993 -21.790663 20.557121 33.114044 -4.696334 12.316905 -0.7644001 38.04233 18.949345 -4.2359414 -6.882518 8.191444 21.297615 36.25912 -38.854935 -7.7194734 37.28174 -30.282984 0.7295165 13.312132 -1.3861743 -33.706654 4.118742 -8.594011 6.833111 16.475254 29.902729 37.717716 -13.722489 -24.170067 10.0393915 -20.803082 -16.41825 21.266138 -9.453497 27.756372 23.1804 -20.971083 5.7363644 6.0616503 20.492607 10.092609 -2.8603256 1.7386544 -3.470829 36.288513 12.362824 -7.255345 -12.118064 1.521602 3.5263295 -11.707834 -4.0176125 20.048994 2.6501024 -7.78204 -5.0236874 10.106536 8.410584 15.747935 25.154339 2.6570787 -4.500066 -3.7231078 12.019602 9.854518 1.1074438 4.2893596 1.9612515 -8.199901 -8.26342 13.3770075 15.628617 8.667799 -2.9406893 3.4870658 -10.092586 16.893768 9.251376 -1.9855931 6.214726 9.586086 -7.4821167 2.5992432 5.9041543 -1.4324946 -1.8084103 19.263609 -6.5670204 -7.405204 3.9966655 -15.05876 10.4657 -36.101044 -4.021293 -14.521616 -3.2352414 -5.0237947 5.2610626 5.110644 15.155955 -5.9187818 -13.498977 6.4538994 1.62428 30.429543 -8.372158 -11.972938 -12.294035 4.378213 -2.1240888 1.5390975 -10.636858 13.085423 6.248393 -0.66524845 -5.464256 -8.407966 15.054261 24.54061 10.492532 4.7252088 2.8051617 2.6323106 0.8527796 16.790808 -21.543234 -16.239763 -10.49808 5.2545233 -13.210055 -7.1465435 -8.867693 10.012295 -1.3546586 14.135703 -1.5010428 20.726278 -8.925065 -6.2649465 3.5919516 11.956828 1.6920328 19.299383 20.789541 -1.2734754 -10.767252 11.335133 -2.8449237 -5.9677243 1.1286602 -13.484213 4.2353425 22.44987 2.3495564 1.2978681 -13.623864 15.160356 4.070224 20.457827 2.938279 20.228743 -8.205712 9.447212 -18.179531 -0.42570338 10.485352 5.8573184 9.209672	(3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA.
132472341	-1.9625368 6.273038 1.5176761 -8.987168 -4.6725245 -12.411285 -2.5092041 3.1360896 -2.544679 0.8460422 5.725828 -10.226946 0.35896668 -1.1615477 -2.4828417 -2.1137748 -0.32511485 -0.70972586 -14.964604 4.7813163 -8.768389 -7.2138658 2.4415145 -8.3550625 -4.6100316 -1.316464 1.8380181 14.303902 -4.070115 -9.169638 2.491482 -8.531904 -6.647459 6.958462 10.836582 5.9738674 -3.7550964 9.731091 -1.6900936 8.463019 -5.1067286 -1.1347321 -2.9661274 -6.9718843 -12.290778 -3.3432498 1.7899424 2.3044827 0.45695612 10.593766 11.170418 2.5963452 4.669014 2.554098 5.5245657 -2.7084625 6.144105 -0.42823756 -2.9082582 -4.321141 -1.521898 -9.1547785 4.4174294 9.827448 -5.2378855 3.8218908 8.332751 3.6299448 5.0839148 -0.21205932 0.1945502 9.191925 -12.334907 3.9472895 -6.251434 -1.541377 -8.307802 5.242826 2.567003 9.475327 -9.46173 -2.3006973 -6.2685776 5.3540406 6.248744 -7.22146 0.6374157 5.0132594 11.64163 -3.981006 -2.9989202 -0.51359355 0.5015229 5.3520246 -2.9005053 4.303181 3.146709 -0.39838442 -0.024300933 -0.7829967 5.791399 -2.9339638 -5.1922455 -5.453736 -7.47186 -2.601585 -4.6470127 -3.624405 -3.6841872 7.1564817 -6.010238 -5.7418475 -9.927574 1.7574342 1.665486 2.2322774 0.24249631 5.71793 2.340542 4.270751 6.1109653 -0.69560885 -2.424825 -1.5834407 0.48482013 -12.033766 15.174724 14.1486635 -3.1876638 2.9457304 11.158993 -2.55265 -9.970389 6.9528394 7.2266297 -1.7122886 -2.7126472 4.3031654 15.817135 3.3647962 -6.248956 -2.180792 -8.385533 2.5264432 10.593451 -15.212188 0.08144101 6.8343368 -3.8484974 0.6320389 1.7622677 -0.69335073 -11.957071 3.0178916 0.47320434 1.6010009 8.426199 7.9878526 11.325291 -5.3019023 -11.376364 1.0201739 -2.3785796 -9.670916 -0.10188447 -5.855406 11.887663 8.013776 -4.9133444 4.918915 1.0283059 9.821604 1.3457386 4.809733 -2.335476 -3.2856371 10.636464 8.077548 -9.307212 -13.394541 3.6350384 -2.0785654 -6.7111154 2.4421837 4.3990273 2.4181662 -7.331755 5.9297466 4.988865 8.3188095 7.9156094 14.988404 3.5483868 -2.1177206 -0.71227884 -3.4597392 6.4489727 4.587816 2.742332 0.7053529 -7.6238008 1.1556668 3.939214 7.0253606 1.5359762 -0.4165503 4.3344874 0.4947986 4.22796 4.825738 -1.4932816 -5.2523866 -0.74744403 -1.6012864 -2.478037 1.5748457 -4.101124 -1.89975 7.3248463 1.4154847 -2.2028918 6.1074677 -5.7097235 6.797347 -13.1201105 3.4636197 -4.5874662 5.4218073 -7.9936457 4.7626896 7.2967234 7.1117134 -6.9987826 -7.5194416 8.310079 1.7757827 11.169733 -1.6406336 -5.7513223 -1.5148088 -0.5008985 5.935388 3.8319786 -3.1791883 5.2332554 -0.9245506 -2.851154 0.664131 -6.0664196 -1.013792 8.539351 1.7946877 -3.532695 -0.25831282 -0.16541253 -0.22466737 7.1789327 -3.4649243 1.7074838 3.1902218 4.2542467 -5.717682 2.420541 -2.136503 6.1343627 5.749093 1.1038576 0.11676803 4.6008425 -3.7003467 -0.9260557 -3.7913976 2.981249 5.7950644 9.905319 5.4475317 -0.18328325 -6.057548 0.39662564 -3.9864922 -6.6368876 1.6948559 -1.2254382 3.3500004 5.6799283 4.7792225 1.4162741 -5.575396 2.5417414 -3.5410244 10.072806 1.8314277 8.512923 -11.531247 -0.6322693 -16.018728 -3.0245545 -0.7759552 2.419009 4.1881614	(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate. A pentamer of (3R)-hydroxybutanoic acid; major microspecies at pH 7.3. It derives from a (R)-3-hydroxybutyrate. It is a conjugate base of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid.
86289449	0.38608196 7.7693715 -3.4470928 -4.4592648 -4.505325 -7.7959805 -4.656531 0.18094122 0.29947764 0.81897587 8.6899 -8.122403 0.8312283 11.161092 2.6884956 -1.4130037 8.607945 3.306275 -12.569783 4.711536 -1.2255738 -7.5086656 0.5034972 -4.8707685 0.02116432 -2.4050815 -1.1455374 10.251931 -2.210691 -4.98031 -0.92665946 -1.4621049 2.5325918 6.334343 2.9182847 4.900886 -2.7205088 4.865772 0.70214814 -1.210894 -1.5230516 1.051774 0.9224225 -10.29511 1.7919842 -3.0681617 6.2886276 -4.3341312 0.64948 4.058444 8.763425 -1.5746739 2.9728734 7.446375 -2.0022116 4.355498 -5.6201506 -5.2632074 -4.1988072 -1.77418 -2.7750916 -0.8967087 -5.910777 5.409455 -3.2636137 -0.5862 3.373936 7.38765 -3.3839014 7.189683 2.7677116 0.23216398 -3.2122016 -1.2284291 -0.67099017 -5.9432163 -8.042025 12.581518 11.221799 12.634612 -1.3009219 -6.059032 -1.0391239 4.2379265 0.8158319 -3.5022857 -0.79470706 -5.218421 11.446103 -5.2943726 -0.53526765 -2.6684144 -3.0959504 0.99533695 -1.8321466 5.698762 3.1547635 1.1248337 -3.8129883 0.548641 1.0782942 -10.637341 -11.05289 -3.0655727 7.0718083 0.5372519 -0.7185328 -5.796909 -0.91575575 2.5578198 -4.8896503 -3.8836343 -2.5699708 -1.2909325 9.815178 -2.8343716 1.0376763 -2.7281802 4.351287 6.7859497 6.0783296 -0.596175 -8.130948 -1.9032214 10.997686 -9.34107 8.817339 4.443847 -1.7071962 4.2103415 5.388062 0.13214043 -12.140611 1.6761392 14.897725 8.570971 1.1465948 -1.8717076 6.460638 12.469571 -4.9498024 -2.1448772 -6.336691 3.480542 9.3902025 -6.973362 -6.5910034 2.3197312 -6.528816 1.542327 8.695635 -2.5218432 -19.026846 3.9235535 -2.3135216 0.9969727 8.242171 2.0314968 -1.9827988 -8.759506 -4.2800636 2.2523468 -4.4805846 -2.5155246 5.910958 -5.6963387 13.990062 6.0186205 -6.4815655 -5.5040174 -0.99131745 3.2701032 6.089915 -3.4378712 -0.49690053 -2.8147001 6.0675263 2.1683526 -2.4531205 4.7924213 3.0131066 -1.8829249 -10.165711 -3.8738933 1.8553064 -3.6031556 -10.27879 8.467703 0.5880674 0.040690266 2.711848 3.3428411 2.373361 -1.4633595 -7.7177796 -3.1170797 8.16921 -3.463429 -0.8216244 1.3434558 1.1578274 -10.0035095 2.1460133 6.03152 1.9788612 2.575019 0.91646284 -2.3647568 6.4525 3.089717 -0.57282734 9.692633 1.2494743 -1.567399 5.7884154 -0.06107084 -0.8183116 3.7444694 0.85801893 -0.039593726 2.7066698 -7.7984924 -3.4608865 0.8040956 -7.7983036 -3.0534883 6.963648 -4.691929 2.7611601 -6.686603 7.061951 9.077077 3.6152189 -3.977172 -2.7159615 0.77063644 -2.0426917 -1.4736364 0.89551103 -4.8851132 -0.9656099 -8.727713 -9.099409 0.76477534 -0.38735157 -7.1837053 4.830605 1.0210456 -2.797966 -2.0486917 4.092203 5.2698274 2.705339 -0.8549182 -1.2958132 -0.6127622 5.135296 -6.008536 3.7878363 -6.2031326 -0.7739674 -9.029583 -7.029948 2.958721 -4.7576237 0.20830959 2.6814003 1.3161408 2.0392475 1.386472 4.919591 -2.740218 2.3010511 14.732933 10.346286 -0.48231423 4.6761603 4.3980217 1.4347496 -3.752916 -15.256278 -9.050646 -7.918157 8.00089 7.0854445 -6.516373 2.5021594 -0.9296706 9.761031 1.5837122 1.4378238 0.627097 12.118843 -1.8473034 2.9699304 -8.49973 5.746242 -1.7340459 3.8495283 10.397359	Aklaviketone(1-) is a phenolate anion obtained by deprotonation of 5-hydroxy group of aklaviketone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an aklaviketone.
21738819	2.682954 3.7061474 1.4682295 -1.4748063 -0.08761614 -3.3906317 -0.9004895 3.015105 -0.3836922 2.0051744 3.763074 -2.546576 -0.23626262 -0.39416072 -0.8396732 -2.9254181 0.7880395 0.5211082 -3.6542828 1.2555633 -3.321353 -3.0179172 -1.8762501 -1.8593373 -2.5048363 0.66818154 -0.057146713 1.959834 -2.4288456 -2.9700007 -1.3926591 -2.0391693 -0.15479852 2.2262423 2.8596582 1.6815041 0.090671316 3.339301 -0.030798573 2.1128976 -2.632923 -0.017279923 -0.43590447 -2.1653144 -3.2943726 1.5802656 1.4712503 0.0174805 -1.2547127 -0.21527982 4.6167235 -0.6726048 2.3714461 2.1854362 2.834372 -1.1329224 0.5844883 -2.0130289 -2.6524715 -1.1865551 0.78429085 -2.6456034 0.9087938 2.8448606 1.0371515 1.5435976 0.91450685 -0.5697601 2.4442005 -0.49432003 0.3450203 1.5118463 -3.9351315 0.46894622 -0.63789874 -0.61577237 -3.5249648 1.0322814 0.6429882 0.5830466 -0.8912709 -2.5829446 -1.3733709 0.21767339 -0.0031682793 -0.24686773 2.4948637 2.4023073 2.9594514 -0.725997 -0.015801944 1.4164041 0.9056668 0.033279322 -1.9122683 1.1520932 4.1997204 -0.73407817 2.3059044 -0.06033519 2.3985772 1.04591 -2.158479 -1.012194 -3.599885 -0.31379616 0.15611455 -2.1947722 1.6188445 3.5791929 -2.7217612 -1.059465 -1.6844145 0.36852458 1.936545 1.9852781 0.05373878 -0.8447959 2.0946074 0.7852622 4.2615056 -0.6147813 -4.433925 -0.4245476 1.194261 -4.13432 4.0986605 3.6270163 1.4756522 3.204681 2.9369361 -0.14876768 -3.0145428 2.6756 3.4242918 0.8584938 3.2200508 0.37228948 4.83618 1.8702464 -0.29234993 0.068584606 -1.6505414 2.0116768 3.8731048 -4.454782 0.14469168 4.0241394 -1.6909808 1.3831635 1.4313147 1.3725545 -4.4200506 -1.6021055 0.22067356 1.2276045 3.0451896 3.6215918 4.306508 -0.8876974 -3.7840047 1.7473582 -2.9640157 -2.2581012 1.6621704 -2.667004 3.3053646 1.9955946 -4.642945 1.4766 2.678398 4.078497 0.7943602 0.33853862 -1.0001098 -0.8103051 4.6409388 2.6889024 1.4251215 -2.6510663 -0.037417978 0.7038533 -2.2842379 -0.33894256 1.0297053 -0.18905541 -0.6254135 0.5155902 1.1842133 1.3248271 1.0921918 5.0639277 1.1633303 0.17198814 -2.1619818 -0.78226286 2.5420303 1.0889667 -1.6980385 -0.07762508 -4.0155234 -1.4049519 2.3561563 3.5860415 0.8216513 0.7482891 0.5885205 1.7220321 2.513561 3.8324575 -1.434637 -0.68369454 0.38942224 -1.3776782 -0.18137033 -0.53845763 -1.0590067 -0.41676763 4.05296 0.66657764 -1.7450823 0.65569484 -2.5000486 2.4018176 -3.6845858 -1.1720234 -0.19536868 0.20728916 -2.1269436 -0.6139486 0.43985552 2.1337955 -1.1762677 -1.6051159 0.6695029 0.443759 3.9699411 -2.22197 -0.94235903 -0.5009879 1.1785886 0.50006235 0.6456465 -1.440405 2.3854392 -0.7339105 0.38805115 1.0586305 0.30165195 0.5729866 1.8557798 -0.27506986 -0.6083696 -0.8241495 0.75213313 0.4598682 1.1045772 -1.8141515 -0.67783654 -1.2917428 1.5987169 -1.3772027 0.3073949 -1.4789892 2.5094047 -0.13312973 -1.0056629 -1.0896131 1.7862594 -1.4178673 -0.21269554 0.710827 3.5823667 -0.47812676 2.380844 1.9705455 0.14445452 -3.3001328 0.73508173 0.6961178 0.3965932 -1.4894216 -2.399394 -0.45143375 2.1690004 -0.60971266 1.7397652 -2.5860171 0.70837927 0.21643078 4.192819 1.1375031 1.9774523 -1.4812629 1.2900548 -2.1681073 -0.8830052 1.3643253 1.5673473 2.4710548	Butanoyl phosphate(2-) is dianion of butanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a butanoyl dihydrogen phosphate.
45266555	8.279997 17.907042 7.567808 -7.099987 2.8721066 -24.729767 -2.4954977 16.365158 6.537834 15.809534 16.246538 -11.536495 -1.6471275 6.7966385 5.406052 -11.136452 8.1237545 -1.9284031 -30.511482 12.036141 -22.967274 -19.420269 -18.339003 -17.219099 -18.142187 6.721796 5.5641875 18.473906 -9.079864 -15.279306 -3.019842 -2.7244132 3.6308715 16.822472 18.206503 8.7275915 5.8226266 18.183567 -0.5737509 8.193452 -14.638353 0.15138921 -2.5043788 -8.162355 -16.67476 2.125074 10.528968 -1.450039 -5.648625 6.669294 23.35679 -1.4301155 15.096233 10.376504 19.901583 -1.926708 3.8196485 -2.2205563 -9.627502 -11.878523 8.08677 -12.587214 9.298422 12.2206745 -3.6611183 -1.056453 9.258988 2.3006353 5.5775714 1.731732 1.0440614 9.255762 -21.279367 6.884204 -2.4973884 1.6993184 -19.003809 5.44218 6.598013 5.4772806 -8.193771 -11.711529 -1.4162837 6.4259844 3.5819604 -3.3688393 12.641907 11.240971 14.151464 -6.5614686 -5.1981015 -1.1622748 5.432252 4.5412483 -9.101883 1.9675082 16.090025 -1.1195121 4.709137 3.2081676 10.321476 8.275019 -9.4626255 -1.8214716 -3.220338 -4.6817822 -0.9524633 -1.0591309 8.865235 22.41891 -18.727156 -6.1245346 -12.481035 -3.2132227 15.239241 1.0850828 -2.4105966 -1.0658785 13.664708 11.742908 18.568548 -4.2835903 -24.72635 -2.259758 9.905538 -22.395931 28.522413 16.019697 -1.8438408 22.024855 12.483811 -0.37700376 -18.613808 18.224916 24.233377 3.1900127 8.465594 0.38531342 27.448326 14.618313 -2.0007522 -7.0623755 4.2638235 17.962492 27.682816 -23.625067 -4.465059 26.467678 -20.973457 3.2716913 14.443779 -0.2761253 -23.132261 1.5261345 -5.074467 5.2696395 17.552973 19.611973 22.068651 -9.688241 -13.592992 3.4978805 -20.811771 -11.605416 6.6901035 -13.303813 28.622562 12.986466 -19.47356 -1.6527185 7.556272 12.827397 11.724105 -6.2019157 2.9314618 -8.575733 24.111698 12.335461 1.8627393 -4.9284678 4.2701015 -1.9592457 -7.6684 -2.6330156 10.2350235 -0.95895815 -4.2616253 -1.3909459 3.365118 -0.3871094 16.28504 12.980721 3.5431898 -2.8000677 -7.4377093 6.643978 3.7384648 -4.7394123 -3.6914036 -2.045057 -11.234286 -11.852843 12.133278 18.959612 0.6171579 4.2578545 3.7874117 -2.5856934 14.4566 14.108711 4.161222 3.297219 -0.7605556 4.920746 0.37324864 11.318943 -6.099873 7.278155 13.950303 1.4973539 -1.0492465 -9.409246 -9.695241 7.6051345 -17.539238 -12.84921 -2.9891841 1.3198224 1.5575919 -3.1921816 -0.29743737 14.703402 -5.846628 -5.8599796 1.9773966 2.245121 18.772892 -5.548394 -1.5444522 -5.0602617 9.3999815 0.9012763 -2.300051 -7.7796063 13.398874 -1.4576032 3.4093056 -4.849779 -4.3412232 -2.135285 15.291798 10.115766 6.4309616 1.0812024 -4.511648 8.571123 4.9208937 -19.556911 -3.7984664 -3.3894637 -0.49336424 -7.0675764 -2.3696516 -4.04512 6.179853 -4.469608 5.8855505 4.1127086 10.983422 -6.292328 0.25753373 7.4491205 16.232738 1.718252 24.145727 2.7676582 -1.0988348 -13.052539 -2.2868917 3.3292594 0.6813124 -7.3019314 -11.655304 -0.9036741 13.84551 -10.666006 -0.9991162 -8.622846 8.537411 -4.190177 20.30817 0.27881396 16.571976 -8.147041 2.905523 -18.78181 -3.9217067 11.816996 8.9502 7.439869	Citramalyl-CoA(5-) is pentaanion of citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions. It is a conjugate base of a citramalyl-CoA.
447806	-0.44319457 3.47977 -0.10093236 1.5969636 1.6158869 -8.35503 -0.705435 -0.29733026 4.07974 2.0250635 -1.3929458 -3.3115735 -4.1712265 2.4655313 0.2750798 -0.06650478 1.7636801 -3.2880628 -10.664029 4.417277 -2.2307613 -6.3592343 -4.9023447 -2.0734289 -3.2409544 2.6555266 -0.40764612 1.8894161 0.6119276 -2.2416327 0.983795 -0.04230215 2.2397788 4.6189365 7.1927266 -1.0375189 -3.8371286 3.8219736 0.4682768 0.21795721 -4.9867654 1.1888131 -0.3986665 1.2994783 -2.510347 -0.05080472 -1.1443369 2.71979 -1.0598029 8.006471 1.4648263 -1.4010369 3.3842487 0.09725062 4.896957 0.5422175 -1.2872545 3.1004908 -1.6695994 -2.1042297 1.0083177 -2.4674664 1.8426499 2.9203439 -2.9068222 -0.09392705 1.5598553 3.3297217 -1.9521226 -2.4414153 1.133201 2.9719486 -4.4199595 0.8802634 0.59880257 -2.7176006 -5.428923 4.9056 0.36165586 1.828719 -4.0001082 -3.2847393 -2.3491364 2.3331745 1.6029338 -1.2532436 3.6518946 1.0069852 3.583015 -1.6529304 -0.72140205 -0.40235958 -1.4522756 1.5168239 -1.605671 -1.8018694 2.8972676 0.35796344 0.20455855 -0.6862921 4.451078 0.28409576 -5.082659 0.6495752 5.2193847 0.9026418 1.1337233 1.3147476 0.6774858 1.4343241 -3.0306234 2.2709813 1.4931574 -0.77268916 6.9112325 -4.815096 -0.38710976 1.682992 4.3155246 3.6227431 3.297893 0.5606675 -6.4116707 -1.3258259 1.4773407 -6.871283 6.8731422 2.9391718 -5.239186 3.0419033 1.3652804 1.273511 -3.513066 6.3468533 9.313594 0.81494117 2.2500536 -0.70885587 5.4781184 4.797085 -1.7707222 -0.1002289 2.253947 1.6825503 8.334489 -1.1776005 -4.4707203 7.736022 -5.989293 1.0381434 4.573936 1.9337354 -2.3236587 1.1900352 -1.1040299 3.192083 8.684547 3.3667128 6.593687 -2.199012 -6.2608204 -0.11803264 -3.799495 -0.55307966 2.1105812 -1.6801765 11.415653 2.9238906 -2.8470821 -0.86277336 2.6013365 3.8438675 3.609427 -1.6117764 -0.34640214 0.51860595 4.7472706 3.9670036 -1.472221 -1.0280597 -4.4573135 0.6927088 -3.9429307 -2.0296643 2.057383 -0.7674272 2.5837348 -5.0240765 2.5070686 -0.75773436 3.4617221 1.964856 0.6861291 2.3552296 -0.8778731 4.0777583 -0.13675207 1.1063418 1.1052874 0.0009916387 -0.30811614 -1.7561435 2.5225134 3.9045413 2.926124 -0.31874478 -1.124007 0.4367457 -0.026823178 2.6759653 0.75251776 0.13273895 -2.8846002 -1.0728333 -2.0301318 4.0315676 -0.20985667 0.029157639 1.2690995 -2.961079 -0.8639745 -2.1087751 0.19595301 4.630481 -2.6036844 -5.037462 -5.316905 -1.4412568 1.411402 1.6835158 -0.048282027 1.2828093 0.8115919 2.14087 -1.3573778 1.5758367 5.3804045 0.0014907569 -3.8806276 -2.024981 -2.0945444 -1.386473 -1.0398786 1.1007749 2.8333795 0.20112285 0.6245458 -2.816127 -0.3964915 -1.0817485 1.5695484 1.1193293 -3.3476048 3.7984378 3.0990846 4.2653522 -0.00441793 -7.569709 -1.8104409 1.7124231 -2.8658674 -1.8268384 0.6759368 -0.40014195 1.856465 -2.0945885 4.167095 2.3388321 3.562169 0.59292823 -0.5687988 1.0864584 0.47450787 -0.8061086 5.8670945 5.3852353 0.20600243 -3.1790667 2.2295754 2.8710992 1.1808927 -3.3428144 1.3116618 -0.5544896 3.5510929 -4.5605283 -2.228786 -1.007293 3.9040697 0.96981055 1.9694357 -3.7457588 7.1180997 -0.2831334 1.4022173 -6.3696456 0.25622725 -1.1031674 1.6662161 1.7156473	2,6-diamino-2,6-dideoxy-beta-L-idopyranose is a hexosamine that is beta-L-idopyranose in which the hydroxy groups at positions 2 and 6 are replaced by amino groups It derives from a beta-L-idopyranose.
9543129	7.113364 23.083067 0.9659676 -4.4120502 5.047398 -24.734903 -4.138677 13.547807 7.095362 13.010996 14.827522 -14.344232 -0.640763 13.390356 6.2127275 -7.0145626 11.543004 -1.6188837 -33.73003 16.930311 -20.287659 -17.716717 -21.60532 -14.916019 -16.57165 5.3883915 2.9954267 19.158571 -6.644707 -14.328772 -0.85310924 1.3948132 5.5998416 17.468681 20.344843 7.611891 4.207297 17.052658 1.4001552 2.3733673 -13.980228 3.2701437 -2.23104 -8.261228 -17.792616 -0.89067155 9.496365 -1.5887337 -3.217222 8.717519 20.476835 -1.8962876 11.075218 11.015062 16.78989 -2.0008154 2.1971307 -1.6281736 -9.264148 -12.931835 4.5417395 -9.936819 9.585559 14.638689 -7.409568 -0.21901092 5.85507 4.6498775 3.8366911 5.135228 1.0559464 9.228602 -20.346266 6.3909206 1.6051894 1.438613 -18.567623 11.655143 8.745195 8.981566 -7.5661707 -11.736206 -1.1241854 10.848339 2.6867409 -4.249884 11.588674 5.092789 18.291578 -12.86058 -4.488279 -3.9194403 4.8687854 4.5077925 -7.9853487 1.2495509 13.815961 -3.86434 3.5473876 1.5089605 9.318941 4.353384 -13.800697 -1.9626839 2.8144567 -3.6193743 1.093083 -2.496187 5.403732 22.140738 -18.776669 -5.197438 -9.824943 -2.4487183 16.556791 -3.9002378 -2.1330025 0.149501 14.1577015 14.243812 14.784644 -1.877765 -27.078806 -1.5588014 12.896943 -21.540745 30.64659 14.445429 -4.3107147 22.645494 13.216985 2.8026628 -20.52291 19.501865 29.823765 2.017608 8.544395 1.7564323 26.726418 19.634617 -1.2682276 -6.4026113 4.5513635 18.229485 25.896687 -19.087605 -8.6473465 26.581898 -23.147526 3.9941928 16.764034 -0.4779619 -25.744703 3.189231 -8.365881 4.9331384 21.523563 19.369062 21.508068 -13.7208605 -13.185923 0.40168893 -25.155283 -9.38562 5.9463086 -13.867358 32.1474 11.183477 -15.111458 -4.3632736 4.176542 9.110567 14.526669 -6.8120184 2.040149 -6.7427135 21.313301 9.978025 0.51446104 0.31970087 2.536587 -3.3647637 -7.4149427 -3.027888 15.916883 0.43147036 -2.5184 -3.4345284 2.107053 -2.6653202 18.18567 9.970277 6.825749 -6.002406 -6.778487 8.521488 4.333072 -5.499632 -3.3740084 -2.9993687 -6.3322244 -12.419556 13.515315 16.723276 3.6567724 6.5850863 3.6128561 -5.237099 12.502512 15.057931 5.4211345 6.7136316 -0.001337871 6.011541 3.6709359 13.030181 -4.9797063 8.698795 10.389635 -0.08060652 -1.2161856 -13.773193 -8.461284 8.261711 -15.659006 -12.615411 -3.4103131 -0.11847566 2.5345097 -5.1264596 0.28603417 13.103626 -4.691453 -4.7607026 -1.270034 3.340491 16.835106 -3.3370066 -1.1947993 -6.1665134 5.8714933 -3.0683115 -5.145155 -3.579463 8.499413 -4.7557135 3.6043284 -7.431789 -2.9206858 -2.771578 15.1142645 9.192999 6.653553 0.7155345 -3.6346357 10.652637 5.472301 -22.059942 -3.154576 -3.492863 -5.812436 -8.9846525 -6.6515207 -0.45757547 1.6810702 -6.20624 8.813792 4.173503 8.713435 -4.5208054 0.6066723 7.8375616 12.958766 0.895133 23.872524 1.7967927 -1.9867778 -13.094166 -3.292086 0.07184464 -1.030184 -9.462217 -8.8242235 2.1347003 11.996464 -14.765701 -1.5654061 -5.809666 10.023017 -6.6981573 13.512829 -6.25306 17.409472 -5.6407595 1.9189855 -18.769209 -1.4470005 7.2293634 4.6245933 7.217601	2-amino-5-oxocyclohex-1-enecarbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-amino-5-oxocyclohex-1-enecarboxylic acid. It derives from a coenzyme A. It is a conjugate acid of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-).
64966	0.89997256 8.967115 -4.547385 -4.514301 1.1513653 -3.6618357 -9.77158 4.761728 -5.6535506 3.9289758 6.73419 -6.037907 2.10273 12.828278 4.0801077 -5.706951 2.5714912 0.93048906 -8.850353 4.999985 -4.003909 1.4473596 -1.0794991 -4.4152584 -2.0634136 -1.5979984 -2.309166 5.395289 -1.9290335 -5.93885 -1.4708896 2.1354403 3.0116754 4.3682885 0.3562778 5.0858555 5.2484484 0.54182917 0.58014315 -2.546235 -2.128808 3.0333815 2.8203442 -2.9489954 -4.3907237 -1.3395139 10.95213 -6.9403844 0.12831932 -1.2755442 7.5710316 -0.392497 3.1892846 3.2638397 -3.2626753 -0.298913 -2.9040008 -7.60806 -7.3115754 -0.5114397 1.5393001 -1.50043 -0.108121485 2.8658135 -2.382364 2.6857102 -4.5040426 0.85844505 -3.5984006 3.7394946 0.08788118 2.4316502 -4.9921536 -2.272153 -2.9194727 -0.10503006 -4.8352637 6.793071 7.349107 8.301336 3.86192 -3.6336904 4.5362215 2.3210042 -5.2516837 0.13676196 3.110911 -2.7184305 9.008671 -3.9148154 -5.3823867 -9.541845 0.8030515 -0.14439464 0.32578188 3.5819762 -0.44205135 0.12871191 -5.918363 2.163477 -3.1024783 -6.9934297 -4.7270613 -1.9382448 3.4260714 1.0820707 2.0312128 -3.695616 1.1200154 2.470269 -1.9783131 -3.183908 -7.0353036 -6.6379995 6.8282747 -4.2685804 4.91043 1.8660538 0.48491538 7.33469 3.063498 -3.258011 -6.0694723 -0.44072014 9.500408 -7.84079 7.9715776 3.7637355 2.3935976 2.683892 6.350524 0.48377493 -10.258643 1.7194507 9.087346 2.8624744 -1.7939907 -6.873105 1.0224205 7.011012 -3.2456915 0.8586131 -0.6925467 4.5369 11.575268 -6.5246778 -3.3932588 3.7049892 -7.891592 2.2738004 11.607502 -7.294901 -14.219672 2.260749 -3.6896305 -2.5979354 1.8637724 0.9060715 0.5406654 -11.504129 1.7533817 -0.94275886 -8.536397 -1.508432 4.9190435 -4.4779797 12.258366 4.2527356 0.009306654 -2.4431617 -0.43233505 -4.719663 9.388355 -0.18281424 5.171563 -4.182752 4.433673 -0.64859253 -4.860028 1.0368431 9.0114155 -0.13298139 -3.5776277 -3.6388206 4.6149297 0.012402132 -8.879681 6.000581 -3.072103 -1.500214 11.984189 -2.5223675 -1.7340093 -4.374401 -4.9737334 -4.776044 0.32380146 -2.7778604 -0.39349326 -0.6635483 4.801402 -11.502244 1.1369163 2.9144053 0.045774855 4.23226 0.94595194 -4.194161 9.962567 3.770583 -0.45927042 10.878591 5.22852 7.8287287 6.207466 3.7018573 -1.1523814 6.443218 -2.8237007 -2.860214 3.6786592 -15.229747 -6.775122 -5.2889023 -9.255032 -0.5736129 9.914796 -7.098837 3.7007484 -5.3180504 1.7050543 10.607474 4.3296194 -3.3639994 -1.8230543 -0.2311827 -4.9596233 0.9252006 3.7200732 -0.0655542 1.0664154 -9.59946 -7.1208396 0.51233685 -2.317948 -2.1945827 6.558157 0.92540765 -5.719229 2.4173026 0.6954039 8.350565 8.790888 -2.3075967 -4.6506424 0.99928266 4.089444 -3.8308847 1.0953112 -9.875547 -1.7690384 -1.453678 -9.580144 5.6397896 -7.360152 -1.2816892 -4.862387 2.1868646 -0.45368582 7.4106274 2.190113 -0.5078646 3.7006514 9.103389 10.991584 -8.40392 5.129992 6.3661613 -1.0117687 -1.6927109 -5.672459 -7.8136115 -5.671678 8.864284 3.563723 -2.5322313 5.867261 -0.762317 2.2060173 -1.5096561 1.724858 1.8643994 6.4696302 -4.1490264 3.011385 -5.541749 0.45352465 5.1248355 -0.8508909 2.2986317	3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium is an organic cation that is tetrazolium substituted with a dimethylthiazolyl group and two phenyl groups. The cation exists in two resonance forms. It is a member of tetrazoles and an organic cation.
70697756	3.418477 21.056162 7.852005 -1.4212573 -3.3651683 -47.4653 -2.4816594 -2.0306358 31.811451 17.675394 3.312461 -14.492408 -25.4988 29.917488 13.167188 -2.90204 24.639307 -18.82049 -65.99601 31.456526 -17.43322 -42.260708 -34.19847 -8.813556 -32.085205 8.745958 3.4443662 28.018623 5.5469246 -16.657438 8.854965 -1.7539434 5.457524 24.825134 53.156097 -5.4429426 -12.502907 27.319895 -2.649335 -4.915446 -34.268467 11.803765 7.2862377 1.6665058 -5.7822576 -3.4791355 0.07174243 13.583541 -3.9867642 51.905315 19.28298 -16.36102 28.350552 -2.4070501 35.44836 9.198166 -11.58821 29.216812 -12.202731 -2.376268 15.928063 -22.13069 -3.1133258 29.02409 -16.151596 -8.411625 10.962157 15.622383 2.2612772 -25.870743 -7.6288266 12.925476 -25.075678 11.584909 9.311034 -18.365288 -38.666794 36.34765 0.5803799 9.889294 -23.020315 -16.325905 -8.63274 13.032915 11.3953285 -11.616471 27.32251 -0.3429531 27.451084 -13.655486 3.8884072 -2.9297612 -5.1691866 4.9682355 -7.2302356 -6.927555 16.166073 7.888832 -1.5405934 -14.311595 22.988945 -11.424342 -37.701027 -0.6477248 31.504324 18.404716 -7.6293545 -5.7326508 -3.5113838 17.886738 -22.984247 17.087872 20.2447 -6.1922874 44.108936 -28.515541 -11.283037 10.202558 30.870018 22.991385 23.806568 11.342618 -32.277306 -10.61333 21.72348 -57.977 43.851463 20.382265 -34.458954 24.936785 -0.42656302 9.82989 -36.456955 38.727383 58.16131 13.844882 20.149221 -3.8965168 36.497437 38.420177 -23.597477 1.444996 10.312942 11.640177 46.737133 -15.996208 -24.712746 41.986595 -34.692474 6.579615 17.143284 11.301934 -25.693964 7.9950824 4.2815437 13.151954 48.56216 26.621754 48.152775 -13.980963 -48.098667 2.3548326 -25.110031 -3.003096 -0.34220517 -6.5146527 74.46684 19.90648 -30.139952 -4.7421575 18.34297 28.365297 17.901783 -6.26566 -11.353013 0.029967874 25.450212 32.87084 -6.693371 1.9365616 -29.506624 10.868123 -29.7263 0.8816199 7.946021 -9.547947 8.488206 -22.180422 10.415098 -2.243399 20.509512 17.379753 7.2374115 10.202858 6.8873253 20.45648 8.427373 1.2369382 7.519757 10.524433 10.1722145 2.6358008 17.99187 37.166924 20.388353 3.5010803 -3.981689 0.11489658 -0.58641386 24.574251 7.0219755 -8.614225 -26.059378 -17.94318 -11.26236 21.643202 0.38252464 -3.409469 7.5326204 -15.127177 -1.1874629 -14.319565 -2.2805445 21.81239 -7.6079907 -30.479036 -28.166952 6.1603513 14.0307255 14.240673 1.8589936 3.201719 14.625589 6.681062 -5.29846 6.010424 30.754055 1.0631899 -33.448467 -22.723083 -13.964277 -7.140603 -7.2325335 0.83302385 15.2413025 4.0085616 1.7458601 -10.489143 -7.6716256 -12.865732 11.237645 6.734959 -18.502012 15.949492 18.351181 27.806416 4.716922 -39.245594 -15.371892 11.875532 -27.091444 -10.096619 1.8746958 -1.6753341 -1.0726111 -16.224623 16.474457 5.2830024 27.223074 -3.0207753 0.7652111 0.052152716 -3.2457838 3.4138129 45.302406 30.237015 -2.981394 -17.431501 10.145217 8.461204 -4.323957 -15.101438 4.6006045 3.0660276 18.83913 -29.715513 -29.197874 -14.107729 37.12395 11.856526 7.7818327 -17.16837 53.280064 -1.2473258 5.812563 -42.611572 -2.290535 -13.163382 18.92419 13.096972	Leucospiroside A is a spirostanyl glycoside that is agigenin attached to a pentasaccharide unit via a glycosidic linkage. Isolated from the flowers of Allium leucanthum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a pentasaccharide derivative, a spirostanyl glycoside and a 2alpha-hydroxy steroid. It derives from an agigenin.
10250145	-1.1761845 0.98527 -1.9308457 -5.370709 -3.8438537 -6.2297816 -4.2253666 4.4754405 -0.9152997 4.8128905 8.8902445 -8.539267 1.0562614 8.32439 5.943375 -5.839247 7.306607 -0.9704523 -13.42824 -0.8278453 -2.1391647 -9.879823 -2.1356838 -7.117352 -1.350604 0.22981837 1.0823733 13.652497 -3.2622313 -6.486614 -0.5030594 -2.9768682 3.772427 4.469502 5.980357 4.1057243 0.15107925 5.230755 1.7903652 -1.0180962 1.2117676 0.945883 0.8158226 -10.104829 -1.7378013 -0.83897704 3.7438717 -1.8268714 2.0689137 6.6659765 7.363399 -2.7676535 5.785655 7.269912 0.8375443 3.374849 -5.6139197 -3.3196642 -1.9627442 -3.3699791 1.5918934 -4.175988 -0.8263633 7.2138004 -3.6466997 0.9898362 4.2530546 3.061845 2.871005 0.9338666 2.3778822 -0.04525824 -8.053594 1.0570592 -2.404788 -4.5985417 -7.64515 10.118202 7.44638 4.942194 -3.0152578 -3.4591784 -1.1982429 4.2171164 3.0742831 -2.714135 -0.63131106 -3.9021654 9.416147 -2.951373 -0.96196866 -2.6945126 1.9898031 0.57179606 -0.50635 1.1004938 3.6383703 1.4254661 -2.3271477 -1.7175484 2.204293 -8.343826 -7.6766014 -2.6784275 1.6012672 5.2052145 -0.44046643 -4.786942 3.5925074 2.3328547 -5.7620273 1.6470839 -6.696054 -2.992874 5.1475844 -5.0816383 0.013287909 0.94875 4.7532024 11.896202 5.741281 1.4584548 0.19184679 -1.4578559 6.896641 -13.144919 9.751446 6.645563 -3.8383172 6.5026903 4.270344 0.06495826 -10.6765 5.239476 11.996151 3.4512353 -1.23242 -0.23510903 11.353892 10.600614 -4.5123315 -1.7354941 -2.6766562 8.057329 9.61171 -14.247967 -3.66519 3.7273088 -9.723698 -1.761315 1.2914257 -2.3626962 -15.335363 5.202718 -0.19954833 -1.7710397 5.6965976 5.273833 7.537813 -9.670806 -7.594992 3.094303 -0.26905215 -8.293437 5.8584676 -0.82319677 10.096762 9.968854 -8.188991 -2.8114452 1.9499524 9.793501 3.2770395 1.3983734 -3.1149454 -3.754152 7.138854 4.6258 -5.5061846 -1.2554989 2.5592992 -1.5726192 -11.560941 -2.3250415 4.414352 0.82812893 -10.207401 4.4995146 0.61309874 1.6360065 6.750906 5.042155 1.7730576 -0.74128413 -0.6795551 -2.1164649 8.380377 -1.0374348 0.36071557 1.6345307 -0.33165738 -4.1626725 1.9660354 7.9446797 -2.851384 -2.3457627 2.908711 -3.1655445 4.953459 1.8179989 -4.138078 5.227621 1.8080832 -6.3284903 5.5325017 0.50636303 -0.007624939 1.2285289 0.67214906 -0.8248824 2.1011548 -2.053139 -8.401775 -0.58472013 -8.268561 1.9757047 3.670391 0.5006784 0.98068655 -0.26673034 4.120911 8.071242 0.1121158 -5.0606804 -1.1073967 -0.24385321 0.33721656 -1.348376 -4.932403 -7.2059393 0.8252602 -1.1408296 -5.686624 -0.4712683 -0.09045434 -0.853017 3.1553297 0.89895624 -6.507165 0.4761551 3.8293328 3.642365 1.503123 1.8644935 -1.9037583 -0.6063993 6.049509 -4.4176116 -0.6866963 -7.818468 -1.69707 -7.981797 -4.963353 4.0229583 -5.2122684 3.1437695 0.17125073 1.2363437 3.9809542 1.3084943 1.1224093 -5.3879995 2.662998 10.840483 6.8272953 0.9259912 1.2260846 7.295921 1.315708 -1.1426796 -14.037247 0.35028568 -4.73956 4.836772 4.4923997 -3.4260454 -0.9698111 0.37119776 10.109447 4.889991 6.810795 1.4083662 8.734546 -0.39239562 -0.21037742 -9.254445 3.9289966 -1.1018496 3.6063929 4.6542587	Fukanefuromarin C is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4,8-dimethyl-4(Z),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid.
121596235	1.2359431 5.66262 -1.3754454 -2.833047 -3.7351997 -11.138935 -0.82326746 2.7466733 6.1435637 1.7495197 2.9534957 -8.084196 -3.2090151 10.833725 4.428898 -3.059495 9.284728 -3.4744315 -16.116781 6.868744 -4.6540112 -10.737069 -4.816339 -6.068129 -4.9863214 2.9418297 0.29357105 11.08862 -1.9352603 -5.652458 1.0259349 -0.74516803 5.216362 9.676881 9.606801 4.8763647 -1.3094194 7.843213 1.6498697 0.8821402 -6.3735642 2.5284011 2.0854762 -7.328459 -1.8897024 -1.3662406 2.9515262 -0.183676 0.67999333 11.328589 5.115349 -2.984473 5.9585967 5.3757725 6.5875773 4.5114446 -3.3110204 2.5305448 -1.4277434 -1.1513965 3.4437304 -6.9917755 -1.4811622 6.8724155 -4.679354 -1.1945143 2.832778 5.5131283 0.39972597 -2.8933165 1.9524499 2.4750247 -6.980384 -0.65086687 0.5132584 -6.7908263 -9.07503 10.899322 6.261426 7.063619 -3.5024436 -7.115757 -1.9666874 5.565288 3.8584208 -4.2452617 1.190537 -0.68574095 9.191905 -5.07663 -1.4705894 -1.8815 -1.3082905 1.5932205 0.009002086 1.432781 3.8548377 2.9690535 -2.7317092 -1.987972 3.4747741 -9.664032 -10.151441 -1.5956683 4.4647064 4.5909185 -2.4224522 -4.75643 1.3481206 2.8566325 -5.506346 3.9260519 -0.32808328 -3.0297203 8.292494 -6.525524 0.2234467 1.9217532 5.8299007 9.574016 6.827602 2.736137 -6.2594595 -4.3737636 7.1238904 -14.773507 12.593102 4.656835 -8.30022 7.2280946 2.2450395 1.4408884 -11.325312 5.785775 16.37897 5.4115825 2.54034 0.48716128 13.786808 11.585546 -7.0311804 -1.7081187 -0.89245796 5.528813 12.174764 -11.245197 -7.5568233 7.824514 -8.140866 2.0129352 4.250337 -1.8322521 -13.295554 2.627033 -0.37007034 2.7793188 11.66369 5.8184137 10.837427 -7.220251 -12.250019 1.9278663 -5.0558243 -4.7413034 2.6513665 -2.5217311 17.139082 8.656 -6.6406255 -1.7603639 2.922303 7.06484 5.6363974 -0.8053666 -2.2290783 -0.96992236 7.2099733 8.529208 -4.7263746 0.21330085 -1.5239115 -0.04173039 -11.2812805 -1.1605805 4.5593076 -1.0061306 -5.228421 -0.31816724 1.5842308 2.5265598 9.026421 4.7907743 2.642688 0.84706426 -1.4445946 0.9397778 4.8435793 -1.1570975 1.9038293 -0.76098967 -0.9614197 -1.6181349 5.2273955 10.136673 -0.65724784 0.39802825 0.5797032 -0.72104126 3.197509 5.7851925 -0.8501936 2.9561074 -3.0016088 -4.988063 3.6501756 1.4105982 -1.7701553 -0.5321566 4.377681 -1.8061657 1.2504325 -3.8736925 -7.202587 4.845569 -6.0229254 -6.6202908 0.012566298 1.292983 2.7942777 -0.15544578 3.2111158 6.4481955 1.9896225 -3.3394418 -0.42555773 1.885789 6.240347 0.5365354 -6.1395664 -5.102024 -2.0811272 -3.3628778 -5.8028045 1.1478106 1.1428899 -2.1733255 3.6145692 -0.583076 -5.021117 -2.7113888 3.8612552 4.4462004 -1.4937428 2.0558503 1.0256656 4.525824 5.6616917 -8.333984 -1.4731089 -3.4994261 -4.332903 -5.129891 -1.1318759 2.7421293 -5.2022324 -1.0963124 3.4624088 -0.5219046 4.4039106 -0.16871372 0.6297208 -0.4208959 3.601475 8.691553 9.997775 3.2306094 -0.38683552 1.2957803 0.16062361 -0.8102949 -8.651173 -4.1082077 -1.5545301 2.172898 6.571734 -6.9516134 -4.020028 -1.2069039 11.21991 2.1980422 5.8333583 -2.8651085 13.435637 -2.8303928 0.041229412 -12.66377 0.8699833 -3.2951045 5.725535 5.165047	Gamma-CEHC beta-glucuronide is a member of the class of chromanes that is gamma-CEHC in which the phenolic hydrogen is replaced by a beta-glucuronosyl residue. It has a role as a human metabolite. It is a beta-D-glucosiduronic acid, a member of chromanes and a dicarboxylic acid. It derives from a gamma-CEHC. It is a conjugate acid of a gamma-CEHC beta-glucuronide anion.
5280833	-0.6000397 4.1810856 -5.14687 -16.809721 -7.1361003 -5.8454742 -8.413823 8.306242 -8.611445 14.021393 13.323077 -10.959372 13.032748 8.7222595 9.472948 -12.338141 9.55424 1.843361 -24.36872 -10.863318 0.8678265 -10.219061 -5.580666 -18.810818 -4.524794 -2.969101 5.6724634 31.04223 -9.591513 -11.310681 -3.2922177 -1.5218251 6.1836348 3.7826924 15.341969 9.462707 -0.18855071 8.620832 1.1000684 -0.16542514 10.064828 -6.9237742 0.8633851 -14.794284 -14.150984 5.034259 2.7599778 2.0634577 -1.8347876 11.520268 13.843447 -5.562234 15.921715 16.682962 7.3114495 -4.52981 -8.593372 -7.1892247 -3.1299832 -11.916864 7.6764493 -11.802448 0.83860683 18.561357 -7.6400723 6.6113915 4.6720033 -5.969374 12.578247 2.2651298 9.818604 6.4156833 -18.64241 4.087923 -6.6021233 -0.012648362 -12.169515 7.1036744 10.464743 -6.2836375 -10.038018 -0.58414924 -5.2065926 7.2569885 3.1355789 -0.33572802 1.8840526 -6.243289 14.501099 -4.4864235 -2.0837784 4.0531425 16.723099 2.323717 1.345475 -0.07610339 8.996976 1.266089 2.7646675 -3.03587 4.6403804 -4.146907 -15.7122345 -8.722951 -5.905701 9.252495 -1.7408 -4.1186805 11.116867 5.30367 -6.7782984 3.5603068 -20.708279 -3.614454 -4.1898212 -9.138539 -6.3196445 5.99025 9.980533 23.909376 15.962565 2.9041326 15.178883 6.6037555 5.758543 -27.877104 14.821606 16.89084 -3.9998436 15.162393 12.111307 -3.9070685 -18.527502 9.443799 17.965328 -2.0994003 -4.286374 3.8860304 32.35359 17.7206 -14.35628 0.06621393 -2.5817068 14.263939 12.920258 -42.798264 -5.3726425 3.9569628 -26.998924 3.9676168 -7.031633 -3.292359 -31.724941 13.472713 5.751768 -2.9756644 11.750571 20.50685 26.926249 -13.803921 -26.18464 7.0139523 -3.6551178 -17.917978 8.24837 -2.3337612 5.776198 19.973019 -12.338124 2.6142032 6.0512137 17.583355 -0.10281369 6.957725 -9.332271 -6.2981205 21.176088 15.234987 -13.528046 -10.309776 3.9680994 -0.4510677 -16.416338 -2.850411 17.344635 4.6403055 -11.910517 2.4885077 -0.064932905 5.741066 2.7089021 21.727491 7.3572598 -7.025697 -0.50419605 2.6973586 13.780226 0.863672 4.346619 7.924348 -0.19845366 -3.1595962 9.534292 9.380013 -3.1148465 -6.020936 5.226912 -8.246158 7.604836 0.90307796 -12.625962 10.062975 1.4986055 -17.293818 9.721967 -4.873078 4.1541834 -1.2163212 13.933819 -6.1056848 1.0339907 14.612939 -14.699511 7.8037963 -25.46444 11.817263 -3.970597 4.07911 -0.35684553 3.5635815 4.19061 6.219791 -7.4554296 -11.270125 4.96438 3.1564987 4.7917004 -9.807528 -7.3789268 -15.440513 -3.182936 4.8988223 -1.0878544 -6.7545934 -4.073216 6.4140882 0.83258426 -0.441596 -7.602554 17.81862 5.624059 0.9130783 1.7495869 2.531001 1.7406996 -7.134704 10.996522 -13.044667 -5.519099 -7.360336 -3.508797 -21.276777 -10.859093 2.1117468 -2.1992505 12.83149 7.1064363 7.4292774 8.61911 -2.2810438 -7.4073925 -5.974182 7.350228 11.754094 2.4734125 11.300631 0.9396287 5.738585 8.813416 -1.2524338 -23.199516 15.682825 -13.527588 -1.3899117 13.618248 -4.0985665 -0.57299626 -3.2472444 21.550266 14.911379 15.557214 8.206182 11.727117 4.9911156 -0.43399778 -11.78568 6.6195493 7.3036504 5.8135595 4.4265885	3-(all-trans-octaprenyl)benzene-1,2-diol is a 3-(all-trans-polyprenyl)benzene-1,2-diol in which the substituent at position 3 is an all-trans-octaprenyl moiety. It has a role as an Escherichia coli metabolite.
90659867	-0.020766975 0.047784217 -0.39199758 0.35358676 -0.9265923 0.69236135 0.77229387 -0.062640965 -0.10037396 0.008623913 0.2788149 0.05706854 0.52104336 -0.36767793 0.4440975 -0.36728227 -0.15298986 -0.43216336 -0.17902233 0.4172263 -0.48411563 0.06311951 -0.1716327 -0.07014435 -0.589086 0.14179368 -0.3472296 0.11012136 0.2871414 -0.71391046 -0.4881459 -0.028919425 0.3099385 0.32930878 0.36935496 -0.33141968 0.20300585 -0.31967676 0.7806757 -0.13419086 -0.28905928 -0.14245553 0.33448532 -0.20869751 -0.21461374 0.06846765 0.561325 -0.40984946 -0.38117477 -0.23035766 0.40539992 -0.107249625 -0.005705376 0.12792245 0.3885632 0.40808442 -0.20415641 -0.39849997 -0.005816331 0.0749023 -0.04269519 0.15238284 -0.09972133 0.37587154 -0.39679575 0.5009772 0.13321924 -0.035999555 0.11178766 -0.15734835 -0.2045536 0.5059689 -0.1736089 -0.21303782 -0.22160868 0.29679632 -0.26750758 0.39475572 -0.15036638 0.2526495 -0.17379752 0.048128806 0.21812527 0.48833552 0.03450081 -0.17453133 -0.06702825 -0.56034184 0.4166768 -0.19791083 0.020082377 -0.53357667 0.16821975 -0.18396066 0.046606183 0.13999298 0.45951638 -0.4768666 -0.19670244 0.029401833 0.32736903 -0.1759394 0.019047512 -0.08144759 0.23957849 -0.21790111 0.3354381 0.064237036 -0.33928552 0.28752637 0.10189045 0.3700018 -0.058144223 0.04726437 -0.47723106 0.44093406 -0.076917455 -0.23035985 0.2333362 0.15092051 -0.62755495 -0.024980802 -0.14750816 0.18626218 -0.35219172 -0.18537325 -0.120715275 0.31256574 0.12529212 -0.038224056 0.4257051 -0.5428433 -0.41676146 0.009271647 0.06837322 -0.14750151 0.20814809 -0.31535986 0.25579545 -0.13643259 0.17488775 0.67745525 0.0921484 0.22737391 0.41194323 -0.052596442 -0.56363696 0.37613133 0.24290633 0.027531264 0.23834535 -0.18492983 -0.059590556 0.17081323 -0.35548046 0.2654929 0.14944787 0.2792844 -0.50705105 -0.3283774 0.23407046 -0.044818588 -0.11724223 0.65066904 -0.15540555 -0.79915905 0.5659554 0.35815126 -0.26792446 0.40241054 -0.2823634 -0.27398235 -0.1223932 0.32668945 0.30493948 -0.04731467 -0.030903885 -0.16650625 0.16460729 -0.022812717 0.0052253604 0.01611907 -0.009013828 -0.04448719 -0.27583572 0.3531163 -0.579462 0.4340359 -0.081204124 0.09453133 0.2506149 0.54771084 0.12350454 -0.11046131 0.5381879 0.056146458 0.44229624 0.00094769255 0.42045054 0.07320924 0.3527641 -0.12132437 0.5197513 0.15669939 0.09076704 -0.21024784 -0.20402381 -0.37541816 -0.4006214 0.25878012 0.1267847 0.3123698 0.38361654 -0.021624412 0.806081 0.10187045 -0.35008642 0.71009374 0.26618934 0.9450678 0.7801306 -0.65482813 0.28250527 -0.14740786 -0.58934313 0.13695768 -0.17911468 -0.35277924 0.09196627 0.2535673 0.43537045 0.61017376 0.24392274 0.17481887 0.10490738 -0.15450971 -0.36626402 0.57663167 0.24837694 0.19352993 0.15911396 -0.87240815 -0.38571694 0.3169889 -0.5780455 -0.16759756 0.37113747 -0.2178075 -0.7532984 -0.42403373 -0.010324814 -0.17336847 1.0344268 0.41180736 0.22417058 0.40576532 -0.11608264 -0.033604518 -0.20939031 -0.3091336 -0.24653745 0.37309828 -0.44641218 0.08254703 -0.032387026 -0.3297866 -0.015808493 -0.44035536 0.50184196 -0.090117 -0.6166031 0.19611247 -0.0046751215 0.084174216 0.19016173 -0.66450566 0.1607208 0.40230933 0.14823014 -0.5261369 0.2070953 -0.20309077 -0.32637727 0.32560962 0.61220974 -0.36432278 -0.59658617 0.39737615 -0.158183 0.23269534 0.04496172 -0.20686886 -0.03549031 -0.21398665 0.5638241 0.31580302 0.2236604 0.038520135 -0.18150057 -0.312206	Methyl-Co(2+) is a cobalt coordination entity that is methane in which one of the hydrogens is replaced by cobalt(2+) It is a cobalt coordination entity and an organic cation.
91866114	73.877335 180.0167 -20.238926 2.667307 53.463116 -179.05295 -57.14249 119.60243 108.50913 75.135 109.68716 -146.42737 -6.649658 191.8265 35.29022 -22.340822 62.94948 -4.1609116 -273.1543 146.6541 -94.44078 -88.18486 -165.28366 -58.6094 -114.59298 0.44994035 -29.388723 119.69259 -11.995437 -111.84849 18.34742 42.199314 25.113 80.61816 157.36201 2.142676 25.298618 96.09862 6.481723 -89.55426 -56.82439 71.79842 -19.721907 -35.810707 -102.56824 -13.858524 44.07932 2.472085 9.543739 40.86958 129.05106 -72.82647 49.37479 69.49713 88.28895 -70.06414 -33.977394 -55.435543 -97.86672 -49.25111 27.068245 -32.48736 51.237293 115.60393 -65.9447 -11.857993 -7.5335956 53.073437 35.21433 4.5833397 -0.34013578 12.216625 -135.06744 47.378098 -11.748073 29.857649 -149.35846 115.37872 66.24023 65.75523 -38.297153 -91.37187 46.79696 70.541374 -56.197372 -17.08633 131.59625 35.079544 109.05577 -119.61427 -32.533154 -28.92208 35.308044 6.4380054 -62.418808 2.5303822 95.89362 -51.41842 23.613419 -29.236933 15.991206 8.907179 -139.30853 -4.083369 76.02007 -4.5562634 73.47434 -62.480457 6.875597 154.10793 -107.87568 -19.822248 -34.203804 -31.579292 148.3191 -37.15879 0.4956695 0.31985724 127.00157 74.158035 126.99568 -25.712116 -227.58995 -25.86874 130.8981 -151.26407 230.43893 74.21003 -21.759272 146.39767 67.82744 26.67278 -164.18143 155.5317 237.1172 6.413927 102.40976 9.540598 122.155815 167.09612 33.237995 -27.906073 36.381588 74.32096 205.18529 -27.835592 -52.376358 205.4254 -150.82132 31.76741 137.49658 21.733969 -224.10422 -26.931051 -40.75497 57.53307 159.82642 135.66998 125.55571 -92.76466 -88.75602 -53.186874 -233.60847 -20.734425 28.679026 -111.0587 278.10925 82.43251 -86.100044 -37.568855 60.376884 -19.177141 126.19932 -63.46046 31.344278 -25.518997 130.17253 29.420649 69.82004 90.98136 -25.58957 19.966063 0.33522055 -42.69935 116.348656 -41.122116 -1.023771 -58.449104 15.951369 -76.229515 140.23282 5.051653 -9.987167 -26.283674 -51.26687 75.91515 -24.94244 -64.820755 -37.903065 9.4714775 10.944463 -82.21374 78.84755 91.07896 100.28112 49.973484 29.072641 -96.538795 80.892365 93.88688 44.4489 51.12298 -16.5996 108.29845 -16.80029 112.69575 34.516636 92.33031 13.748211 -68.98907 -33.809338 -212.27222 -54.34842 27.924074 -97.86361 -106.43516 -45.597813 -74.11263 60.665245 -73.44962 30.104002 85.826935 3.520874 13.591827 -49.094055 24.18163 110.67134 -12.447325 -13.143189 -48.03403 42.824303 -106.08723 -52.190815 -14.756489 42.161552 -30.58473 31.236748 -73.82209 -13.795141 -23.176212 61.942158 67.5792 65.32827 -10.68438 13.293604 116.21243 -20.759712 -188.0483 -56.32778 -18.018839 -49.793533 -29.120243 -56.667114 36.42829 -2.431405 -45.736736 23.120262 19.762318 1.7995564 14.4839115 28.377832 63.576862 76.2481 -56.30166 181.83698 21.423838 75.14689 -99.50651 5.9333673 16.282919 57.526917 -127.14261 -60.2335 12.214991 41.336594 -127.339874 -9.557815 -80.290985 25.396023 -57.498665 -5.3387094 -62.876278 152.54485 -52.96143 19.02159 -102.148796 -50.30766 27.586136 -0.9503666 37.381584	5'-AsGsCsCsGsCsGsAsCsTsTsCsTsAsGsAsCsT-3' is a phosphorothioate oligonucleotide consisting of four deoxyguanosine, six deoxycytidine, four deoxyadenosine and four thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence A-G-C-C-G-C-G-A-C-T-T-C-T-A-G-A-C-T. It has a role as an antigen and an antisense oligonucleotide.
500428	-2.5847468 3.707668 -4.594144 -1.5025263 0.81058383 -7.6108265 -8.355801 2.5482943 0.6912823 0.38234532 6.686655 -8.864063 -0.67561877 12.598969 6.1865253 -0.74163955 5.4046006 3.19118 -12.663179 4.6053224 -1.9913447 -6.5545607 -3.7399008 -3.4032593 -0.64613914 -1.8669791 -4.5985274 10.809856 -0.042468384 -3.6258636 3.8128734 -2.8700798 5.653806 3.27413 2.4076223 4.149636 1.179858 3.2854388 0.8543634 -5.054817 -2.6543689 2.0887911 0.9634891 -5.314399 3.2649963 -6.100769 10.687717 -7.551329 0.5727966 3.419649 7.110985 -2.3269708 6.3917785 5.7446413 -1.590227 2.2412694 -8.097863 -4.039745 -4.746083 -1.1015908 0.264844 -3.1505144 -4.542736 3.7925763 -1.9713798 -1.0928941 3.061407 3.5618863 -1.4598873 4.7280736 1.2190307 -2.9567306 1.0673991 -1.0499735 -0.9537743 -1.6178672 -8.032252 13.808341 10.671106 7.36191 0.57550716 -3.2247274 3.6687799 1.3825656 -1.1376503 -1.6111139 1.9822462 -7.516584 11.818642 -5.0477343 -3.4650414 -6.321709 -2.304988 -2.6468441 -2.7589924 2.8562586 0.03488998 1.717236 -3.9412744 -0.2993136 -1.8935928 -9.920742 -9.052158 -5.089709 8.0407505 2.6992242 0.53904676 -4.3429766 3.257922 0.8091598 -3.2791333 -1.4753224 -2.837685 -1.30636 11.002127 -4.3749557 -1.0162547 -0.8028879 6.519468 7.279062 4.0275702 -0.19841683 -4.8585725 0.14208555 10.213185 -9.129279 8.014108 7.5299573 -3.1394749 3.2402022 1.9407692 2.8688085 -9.308673 0.8273736 12.776204 7.147994 0.22663723 -4.784082 2.1700766 10.044737 -1.4603155 -1.3216232 -1.3333946 5.872714 5.8086786 -4.896151 -1.3422955 -0.84054023 -10.403637 -1.3456578 7.109968 -3.2851565 -15.405938 2.9765747 -1.4819305 -0.227583 6.291784 -1.6341221 -1.4934613 -8.373199 -2.430154 0.6192515 -2.517258 -3.4175217 7.1089373 -4.3534822 10.392884 4.406261 -1.244583 -7.1060295 -1.4831202 0.0018336475 7.1551094 -2.8983853 -0.5107071 -1.7180046 1.8639222 0.7673998 -2.6912236 5.321124 3.1785986 -0.7073279 -8.046117 -4.6707034 3.5024354 -0.6316089 -5.6990743 4.22555 0.3204239 1.0780855 6.30595 -3.415119 -0.4232394 1.0105516 -6.3380017 -3.4086344 5.263228 -3.3127139 -0.7160702 -0.51991236 3.6847289 -8.383646 1.8722483 4.7455983 1.6551102 2.7422786 -0.4744493 -3.9744961 5.6771183 2.3644583 0.6132299 6.996062 2.6743672 -0.70228744 5.151919 4.502124 1.6662753 2.829909 -5.4365644 -1.192622 5.25853 -11.936833 -7.3115873 -4.818299 -4.5284567 -3.2238839 7.5847864 -5.324966 5.082209 -5.9971232 4.092922 7.4260554 6.690852 -1.9924297 -0.7727401 1.5115507 -4.0370603 2.7713003 0.77907985 -3.5769646 -0.92752975 -11.8458605 -10.735463 1.073982 1.7969003 -4.168216 6.6925335 1.4410335 -6.7914996 -1.7190331 4.547836 7.4568644 7.6633363 0.57796526 -5.284312 -0.07987814 5.141062 -6.164606 -0.7247251 -9.227795 -1.5790465 -7.251056 -4.9852505 6.010397 -8.7072115 0.26957494 -3.677046 1.7413653 1.2870324 6.6225853 2.78826 -3.786739 2.3054047 10.324103 12.986038 -4.9648237 4.37216 5.23869 -1.9029061 -2.0529757 -13.837854 -6.6889386 -6.556035 10.861788 5.684479 -6.9321404 1.7766635 -2.4704242 7.931818 -0.91030836 0.7618132 2.2618184 7.725836 -2.965085 3.542079 -6.7572846 1.4116584 -1.8932815 1.3427192 7.2504463	Hernandonine is an oxoaporphine alkaloid isolated from Hernandia ovigera and Lindera chunii and has been shown exhibit inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organic heterohexacyclic compound, an oxacycle, a cyclic ketone and an oxoaporphine alkaloid.
122164826	-1.6518859 21.157007 7.4190717 1.5038772 4.756734 -43.86026 3.8434718 0.89115846 25.80048 8.371237 -2.2955265 -12.937131 -21.363909 17.769165 9.508122 -4.240206 11.549316 -15.210129 -54.309948 25.127283 -13.32811 -31.183064 -23.099821 -10.786748 -22.87539 8.3001 2.4231393 13.2201395 2.939181 -12.280131 3.0503154 -1.1948787 7.790418 20.00871 39.20243 -1.731913 -9.918763 22.262047 3.0426395 -0.72561526 -25.654352 6.8623457 -6.0579443 1.2072141 -10.125208 1.6978886 -1.4116068 13.250132 -2.5252368 41.85163 15.2453 -6.3054886 19.501299 1.6381441 32.091366 0.06987369 -8.2261305 17.32931 -9.726301 -6.8232994 7.9681587 -16.08598 4.0542064 14.556215 -12.346955 -1.2860502 7.1768136 9.469461 -2.3159692 -15.456159 2.1070828 12.087862 -20.839956 11.000799 2.2496471 -11.293985 -33.96784 26.518564 -2.4793882 6.3425174 -17.381496 -16.354053 -10.177331 5.9662485 8.187012 -3.3597126 20.978666 6.4322 17.588806 -9.135865 -2.996509 -2.881714 -0.6727246 4.4384155 -4.5213094 -10.267387 19.768215 4.5327544 3.0432327 -6.0119324 21.28576 1.7536954 -28.435894 -0.6012871 19.478981 7.605292 2.732711 3.3320925 5.245703 10.505495 -16.067417 12.103984 8.1352825 -4.0612135 32.455353 -19.36583 -8.64559 8.341383 22.560925 16.08778 21.635948 5.6872983 -30.717443 -6.4635034 10.230637 -42.00249 34.681664 17.400892 -26.490421 18.606106 2.1059139 6.333548 -22.61289 31.854033 48.28188 9.249043 14.425347 -6.3615427 30.123589 28.200478 -15.735395 1.0843774 7.8740935 7.701783 47.211666 -13.6367235 -17.874578 36.573116 -28.390005 7.1612887 23.677717 9.406929 -19.860346 6.344607 -3.6788144 16.994875 40.83577 22.419836 39.759346 -10.502613 -36.309692 2.4788475 -19.78096 -0.29763156 12.698709 -7.003943 61.1502 14.46093 -20.17467 -1.2848359 18.182384 23.602251 17.783436 -7.5247536 -5.1403613 2.221786 26.384892 22.409788 -5.1536555 -2.6132953 -23.161486 4.2483845 -20.720585 -2.952745 5.9163275 -7.138411 11.266369 -19.87928 6.560165 -4.10928 14.745271 13.765287 5.232731 12.437514 0.26691708 17.884663 2.4197283 2.3267386 1.7141911 3.0660694 -0.5558507 -4.6001506 13.900855 26.805355 13.633052 -0.7877875 -7.605134 1.6067948 -0.17085809 19.076168 4.9375424 -4.219117 -17.413363 -7.754109 -11.573792 17.67135 -4.6613636 3.023923 12.282548 -13.889842 -6.284237 -7.3508368 0.7680892 19.80958 -9.289995 -23.947264 -22.917683 2.661812 11.695826 6.867148 1.9096057 6.909917 5.446396 5.6358347 -6.578979 3.2283454 27.65007 -1.5138241 -25.45013 -11.999392 -8.1945505 -5.2248764 -1.9253597 -2.272698 19.960867 4.1012173 1.3201975 -16.001577 -2.518154 -4.621166 6.728133 6.1579947 -12.5566845 13.322013 15.252675 20.759647 -1.7638061 -35.10515 -13.934643 8.537393 -15.577645 -11.379052 5.410583 -2.2484171 8.708464 -9.739316 17.400797 9.023728 17.571991 -3.1758232 0.46107167 4.5011253 3.3805892 -3.4731178 33.37415 32.313248 -2.6282506 -18.919355 14.20577 12.818166 7.015703 -12.448872 0.6387466 -2.2863944 20.676472 -20.58408 -10.912329 -10.626725 22.978287 5.7174935 7.3212132 -13.637953 35.719387 -2.9524438 10.318858 -28.3322 -5.7738633 -7.009137 16.373762 8.980242	6-O-(2-aminoethylphosphono)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)-D-myo-inositol is an oligosaccharide phosphate consisting of D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue attached at the 6-position. It is a glycoside, a tetrasaccharide derivative, a myo-inositol and an oligosaccharide phosphate.
72551458	-1.6147726 5.6707783 -0.15632516 -4.500675 -2.8654926 -11.038433 -4.5407333 1.2388426 -3.0441551 1.7829064 10.202435 -8.802474 3.4343596 5.2775364 3.5149374 -0.57532 2.1563878 0.50899243 -12.385018 6.983905 -3.9401183 -5.73966 1.3467883 -8.227233 -3.1485565 -0.57845825 2.502286 8.89599 -3.4624648 -4.910348 0.052752376 -3.1976662 1.8964057 5.237797 3.7098272 5.8122454 0.979973 4.1413984 1.3862301 3.790357 -3.196274 2.8329 -1.506185 -5.1275744 -1.683278 -1.5401216 3.7304342 -1.9972621 -1.3578713 4.858854 7.6089425 1.5206124 -0.24932717 3.168254 2.1755629 0.9222618 -2.8795002 0.7163832 -0.42708504 -1.8841664 -2.9762814 -2.9374046 -0.294343 5.627186 -2.9787898 1.6412486 3.5319843 0.8916123 1.8881338 0.6979466 4.3510094 3.2935264 -4.1761966 1.3603187 -4.1188865 -3.5399246 -8.62621 6.544585 4.7022867 8.218344 -2.8605976 -4.8981915 -1.116091 2.2007923 2.146441 -4.66254 -4.8343215 0.19699034 8.385313 -1.6585262 -1.1497526 -4.7896833 1.5766191 3.7450619 0.8971179 1.6628428 2.6798227 -2.0251632 -6.073767 -0.2140864 3.3314066 -3.6432643 -6.014275 -4.2777123 0.26240617 0.5763722 -3.1040373 -3.4562597 0.8191807 1.1763042 -1.9901817 -4.3941326 -5.625474 -1.7158123 4.6779485 -1.5684397 0.17228013 4.4272695 1.886294 4.84743 3.3303335 -0.5192037 -2.9977188 -2.930989 4.9323964 -7.0471063 7.5432196 8.315231 -4.62205 1.1478323 3.2125998 1.00095 -8.842696 2.0230706 7.9779134 2.9503813 -1.8463347 -3.004404 8.6374855 4.0994773 -2.2317643 0.42244574 -1.47992 3.2829745 10.640418 -11.551221 -3.2137914 2.8256876 -2.0006387 1.3840429 3.760644 -2.3944452 -10.09853 2.8885186 1.0143031 3.5625947 5.746288 2.1016982 4.580583 -5.201414 -6.539509 1.4238235 0.4950859 -3.7025006 5.226207 -3.6964304 11.105938 6.2698092 -4.0148954 -1.6142498 0.083617106 5.398545 4.307032 0.845164 0.09254049 -0.5441648 8.978207 4.3973784 -6.1355047 -3.328621 4.4518905 -3.831509 -10.113148 -0.5447554 3.6285532 0.10822755 -6.5377398 0.8265945 0.9976612 1.8872256 5.61975 3.4362965 4.6785393 -2.2997203 -1.7140633 1.6654601 7.069486 -0.82165694 0.81433564 -1.3268299 -1.6263766 -1.7163891 2.760091 3.6402464 0.29023656 -1.8431159 1.5625074 -1.4858785 6.3358436 2.3628812 0.22219732 2.4032996 1.6965294 -1.128063 4.9088492 1.003322 -3.9553459 0.0036938488 4.17873 -1.7901306 1.089916 0.05819995 -7.0656757 2.7496586 -8.007698 0.76407933 0.2605906 3.063023 -2.1368902 0.74994004 4.4322057 9.166079 -2.1130095 -2.6751454 -0.9361856 -1.2899313 -0.37121376 -0.8644109 -4.5788627 -2.8961675 -0.63079286 -1.2141509 -1.0108256 -0.5214392 2.286574 -2.206063 -1.4704986 -1.0256691 -4.1530457 1.7467477 3.827578 5.0420184 0.06335026 2.2376487 -3.0408225 -1.0361278 3.5128577 -4.0752788 0.7858705 -1.6989601 0.22399478 -6.6232114 -3.5511208 -0.3324576 -4.0503316 1.6069809 3.4105744 0.68951356 2.404607 -1.4232864 1.1495 -2.9139946 0.73907584 7.386323 6.5271764 1.2130694 0.8329064 1.4849918 0.8258958 -1.0615857 -7.9392977 -1.3648528 -2.4494493 4.7018213 5.546172 -1.7342156 3.6240435 -0.8157341 4.1985974 1.6621003 4.2602973 -1.2608974 5.7372384 -4.4857807 0.12105432 -5.7719755 -0.27018303 -1.736757 5.185695 4.698283	(2S,3S)-cis-fertaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of cis-ferulic acid with one of the hydroxy groups of D-tartaric acid. It has a role as a metabolite. It derives from a cis-ferulic acid and a D-tartaric acid. It is an enantiomer of a (2R,3R)-cis-fertaric acid.
51040681	4.6788297 9.367884 -0.7757176 -5.811041 -13.504735 -13.599978 -9.5149145 -1.6731961 3.0538273 14.205684 14.101371 -7.8871055 1.6358052 11.407141 4.368688 -3.0338624 21.188663 -3.1925416 -21.321682 6.5184727 -0.57979196 -18.388092 -9.114325 -4.388902 -14.348055 -3.3167195 4.522612 24.95433 -4.801697 -11.15909 0.8833005 -3.3026974 -2.215611 13.207299 15.538839 2.804226 0.14172131 11.200243 -2.5654237 1.2992547 -5.126705 11.06332 12.68251 -11.522323 -2.508192 -12.07838 2.8035645 -2.3955784 -1.775588 10.990044 15.558601 -7.681022 10.157712 2.9248822 7.313717 13.195377 -7.889095 4.085082 -4.4670134 -2.5438037 9.086981 -11.485314 -6.1967983 24.383839 -6.811212 -0.47661233 10.688431 5.8489304 9.578078 -0.2585326 -6.9297786 6.4497476 -15.652179 4.1907916 3.7852366 -3.3668897 -15.737234 20.594494 6.8239737 12.58153 -5.3384247 -3.3102248 1.1571832 13.249597 3.7401648 -9.5994625 3.596768 -5.6394587 20.558666 -6.4223647 0.76771337 -2.4691014 -0.5718168 7.4757786 -4.8066187 6.685074 8.158612 7.3551836 -2.7486398 -5.557536 4.9891686 -15.783116 -13.2749815 -2.5854907 7.3338118 7.804369 -6.3915453 -16.995647 -1.7632222 12.524 -8.496362 2.1729183 -6.843127 -7.2147584 12.445876 -5.6047153 -1.2053843 1.2775989 6.5841975 11.686637 2.5062656 1.330154 -3.1196008 -5.111604 11.174668 -22.013683 18.58317 6.3716736 -2.9435992 16.520454 4.8739185 -0.14630583 -16.553595 12.349678 18.047977 6.305775 2.6634505 4.5380054 17.47252 15.512355 -8.895935 -3.2594194 -5.1350145 5.683156 12.601816 -21.304102 -8.622475 9.015202 -12.303846 -2.2558365 -2.4897738 -1.7060857 -20.022524 8.065935 6.611116 0.12503871 8.0236 10.125552 14.800084 -12.221957 -14.312744 6.8338633 -5.3989067 -9.105912 -9.206806 1.043889 25.333183 14.791541 -20.506512 -6.450492 4.882091 16.475052 5.0627575 5.8371277 -6.345803 -7.0494356 8.393333 17.83128 -4.526861 2.4867752 -2.4947062 1.2870716 -18.656113 -2.2611797 3.3118253 -3.383786 -14.420932 6.439412 3.7313957 2.3930027 9.49903 6.480205 6.8309956 -5.789153 8.534823 0.6101815 20.746696 -2.797142 2.7278867 8.158322 -3.1479793 -2.4626846 6.631781 17.518427 2.5006347 3.0887485 8.824003 1.3391916 9.969458 10.952834 3.3308084 -1.9104567 -3.6801105 -14.957793 4.9755416 6.1218743 -1.7511672 -0.5938922 6.868855 7.1768785 6.295344 -8.148445 -8.79833 3.620053 -9.662497 -7.8849397 0.7398932 5.1722555 2.8870115 7.897055 8.522054 8.555329 3.4606311 -5.0776134 0.5451081 5.138777 2.7948124 -1.9637016 -9.465321 -14.729418 -3.8507419 3.902646 -8.51218 0.42465428 -5.3949795 -5.6415553 -3.7618148 4.23899 -9.204438 -6.831203 6.709805 6.8464613 -6.045429 -0.25074205 -1.8382032 9.225568 2.2310271 -6.650261 2.8929918 2.3549488 -8.835289 -3.1909752 -5.44496 -2.7341614 -7.1847997 -2.9152472 -0.73247904 1.1453542 6.7856097 -2.3396916 0.80315924 -9.769804 -0.4153828 16.564304 11.213493 -3.524874 -5.0868707 5.985822 -1.208439 -4.036326 -26.81017 -1.8838885 -8.515504 7.1201177 3.7531798 -8.524063 -8.13996 -2.8100917 18.130077 6.140459 12.613963 -1.8204205 24.60532 1.310742 -5.905415 -23.117565 5.1254115 -1.1599907 4.6207566 15.190922	30-acetyltrichagmalin F is a limonoid that is the 30-acetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a trichagmalin F, a 2-hydroxyisobutyric acid and a tiglic acid.
25244091	3.867588 6.778278 1.8575481 -5.9324746 -1.999974 -4.8066072 -5.7366867 1.2836915 -9.854511 7.1071343 12.057698 -5.8442116 4.1244736 0.7792199 0.937634 -4.238342 3.9222043 5.9114285 -9.896888 1.7973903 -1.6492941 -1.4194232 0.49103475 -8.948545 -4.5979033 5.9957614 1.9848347 10.447852 -4.201677 -5.9746428 -0.57263744 -6.6508327 -3.4126623 4.3764477 12.282348 6.575839 -0.6562284 9.785985 -0.31809297 6.849092 1.2660888 -9.694556 -1.459842 -1.3043741 -8.145508 2.9751546 -0.5154848 1.5512719 -3.1159008 3.9677026 8.718603 5.3174005 7.528044 6.4620976 2.9626217 -5.435741 -0.9658693 0.013016462 0.056260705 -3.7006013 0.4810289 -8.976443 -1.4634022 11.220989 3.7632675 0.8907331 1.9043665 -0.56175554 4.872729 -9.617851 4.054091 -2.080767 -3.8867335 1.0280598 -1.6464837 2.8286629 -2.3571236 7.1470785 3.5827973 1.7603202 -3.529417 -0.02877736 2.123683 9.772362 2.3407907 -0.25039274 -1.6487803 0.30949447 9.107113 -7.844343 2.0435283 4.2875175 7.564751 -2.801975 -2.692838 -0.7868897 -0.5039976 1.1748765 2.0018206 4.296884 4.3684497 1.0217559 -5.1559634 -0.9126506 -8.656171 5.8004966 -0.100165695 0.3557008 4.79065 7.195282 -4.594763 2.0171704 -10.754903 -4.5629253 -0.61334133 2.2565823 -6.1787133 6.4633107 6.3539734 8.459079 13.975736 -0.09534644 2.552412 0.5678317 8.464609 -17.609196 8.487367 12.72555 -3.8440394 9.668296 9.808783 -8.375613 -4.246442 2.2104607 7.347398 -3.591738 4.540162 -0.12079443 11.489 3.4509704 -2.9986374 0.23479952 2.9309514 4.9178576 8.526862 -14.26978 -3.4666529 9.635288 -7.0988536 -0.9796033 -0.85008353 -1.8294377 -9.860429 1.6572522 -2.824473 1.5515883 0.6557325 8.123373 13.359525 -2.6854 -10.642076 5.8668966 -1.7036879 -5.4040046 9.334968 0.47451183 1.4823554 10.148628 -3.6063151 5.9260902 0.39770123 6.621532 -0.62132555 3.749919 0.098337755 1.7423854 10.948437 2.769046 -6.329693 -5.7626104 1.2173373 3.1770425 -3.8597298 0.18192461 7.119366 1.6914985 -4.250286 -0.84187245 4.213437 7.5487366 2.1217198 10.792303 0.18699151 -1.2060732 1.2593305 5.3066244 5.6270943 4.576447 5.683365 2.302442 -1.4305824 1.5873975 2.5058396 0.7642527 3.044755 -5.8297753 1.1288605 -4.221262 2.6522713 -2.1202848 -4.475733 2.278769 7.2573214 -9.302126 4.2353463 -4.081116 -0.07788288 -7.3206587 5.523073 -3.74213 -3.583677 8.9344225 -6.314387 3.7309687 -16.215366 4.5133476 -6.9084253 -2.079357 -5.6227965 4.9851875 4.2396874 1.4745029 -1.7491908 -5.5098352 3.190596 0.68208396 10.460365 -3.0572357 -6.941306 -4.702665 -1.8089694 -1.6915509 1.6846952 -2.5078015 0.042454638 4.305837 -1.3205295 1.0112772 -4.152311 11.587073 8.890615 1.5154432 -1.7047629 2.041166 4.1458306 -5.0142393 9.4775505 -2.797523 -8.809733 -6.453973 4.871727 -4.7983584 -3.6117089 -4.128961 2.2012067 2.0623953 5.5634217 -4.6221533 8.683203 -2.5022008 -5.7846346 -1.9939393 1.3484126 3.3564496 -2.40749 11.972244 -0.069015354 1.5634905 7.083149 -5.1166215 -6.970125 5.608935 -3.63744 1.0566723 7.380899 7.7264485 1.7459146 -4.6337414 6.3767705 7.115545 5.923963 2.3587663 4.767748 -1.0060642 4.0264573 -1.6470942 2.6999288 1.0798758 1.6288412 1.9811028	All-cis-8,11,14,17-icosatetraenoate is an unsaturated fatty acid anion that is the conjugate base of all-cis-8,11,14,17-icosatetraenoic acid, obtained by deprotonation of the carboxy group. It is a straight-chain fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of an all-cis-8,11,14,17-icosatetraenoic acid.
3589	-0.6635122 5.714067 -3.3531413 1.410223 -0.38604218 -5.237323 -10.43005 -5.545921 1.3056815 1.1623204 4.0649824 0.030898564 -1.4841049 1.5148529 1.6179715 4.411048 6.0919757 -1.2109399 -12.720543 5.1555333 -4.817029 -8.673932 -0.5678396 1.13759 -3.7665784 2.8540938 -3.7664716 6.0379577 5.5159063 -4.2270913 -4.8275003 -5.1858344 6.502332 9.819682 4.0631824 3.9115865 0.49468166 3.9943738 1.4053743 -0.18092787 -5.4919124 -3.7676697 7.194807 -6.2663574 -0.29490447 -4.476364 0.32968926 -6.406466 -4.284757 1.1538897 3.992918 -1.5772803 9.994502 -0.081427574 6.604022 11.088114 -6.904779 1.8787643 -5.6069107 -1.095616 6.1777725 -1.3590316 -0.5477593 8.58126 -1.6427554 -0.56505656 3.9169054 8.670475 -0.97542745 -0.30640998 -1.0733273 8.533158 -3.3641634 -2.767078 1.3958037 -1.2917717 5.5767946 2.8770192 6.2873697 7.043821 2.904828 -0.9030714 1.245896 2.6424112 -0.98398185 -6.747687 2.4357958 2.832485 6.4040956 1.2981012 3.7881422 -1.2651502 0.31265116 1.9356356 -4.251548 6.5910125 -4.1651793 3.581865 -6.8386326 -2.6356466 7.3697405 -2.5634575 -7.6882367 -1.4566234 5.7114983 1.8402157 1.0495048 -0.8147468 -4.2434382 6.035305 -1.8907913 -4.4340143 2.0499187 -4.883409 3.817323 -1.7349793 1.2148492 1.0434517 -0.7361616 0.92527705 2.3825724 -7.613002 -5.435923 -2.3616812 4.060505 -3.692179 6.71556 -0.58694315 -1.4487555 3.9288375 1.3098865 -1.6306336 -8.03296 9.339892 9.02862 5.422227 2.5415854 0.49304497 4.671667 0.5498681 3.4646235 -1.0867493 0.8821954 -2.361297 1.3785925 -6.5515046 -5.5319486 5.4322557 -4.0424037 -2.331836 -0.9227326 -1.6009735 -3.667934 -0.066269964 4.417705 0.10936734 9.255659 -0.8628271 -4.449306 -0.18985838 0.5285439 -0.21370523 -4.144611 -1.2131344 -4.919098 -3.234527 13.296427 2.8233619 -10.4029045 -2.734275 -4.4938817 1.7927654 4.1523952 -3.9377444 3.3743784 -7.6121626 0.95751643 -4.605573 -0.5129717 1.6110152 -0.12015577 4.2541523 -5.1220016 -3.9974868 5.210664 0.91910577 -11.599736 4.5455413 2.4343414 -1.0530375 9.805441 2.5145626 -1.0938218 -1.4056785 0.2557731 -1.1436226 8.909224 -6.818431 -0.61931443 -0.3397053 3.060437 -4.9892 3.8721378 3.1832676 3.3493829 0.90022594 1.8466896 -2.1946402 3.6743076 0.11860061 -6.657856 7.081399 3.4910662 -5.1604347 5.3097463 -1.3965017 -4.628502 -1.565572 -1.8444593 1.6217412 5.579621 -10.474924 -1.2388839 1.4338858 -0.20763534 -4.4784575 -0.76391774 -10.294114 6.664845 -0.16432555 6.1464877 4.266314 5.6688895 0.33031556 0.28842878 3.0260634 4.8452835 -0.694436 -6.960558 1.8422962 -3.5295234 -1.110844 -1.882169 7.8699265 -7.852684 -6.0566072 3.0569487 1.453391 -7.196431 -7.172925 0.42528206 1.497733 -1.9587605 0.1928027 -0.24812275 -0.2641588 3.7335393 2.7818894 3.0065267 0.80795896 -2.2979658 3.958477 0.25484797 0.8673246 -3.9360669 -6.734454 0.84903324 -1.1234154 0.73508453 -1.1021196 2.5156755 -3.0307834 -0.9390847 5.3541617 9.490743 -5.892745 0.72145766 6.7889585 -4.6295176 -0.9973981 -7.1771874 -5.404975 -0.47678852 4.178145 -2.036088 1.967509 -5.038034 -0.6367941 -0.8891694 -1.2278689 1.1162945 2.9962397 3.6778858 -4.3168073 3.7845294 -0.38766485 6.232531 6.557289 0.75911397 0.08476097	Heptachlor is a cyclodiene organochlorine insecticide that is 3a,4,7,7a-tetrahydro-1H-4,7-methanoindene substituted by chlorine atoms at positions 1, 4, 5, 6, 7, 8 and 8. Formerly used to kill termites, ants and other insects in agricultural and domestic situations. It has a role as a GABA-gated chloride channel antagonist, an agrochemical, an antibacterial agent, a persistent organic pollutant and an antifungal agent. It derives from a hydride of a 1H-indene.
16016	-5.1470757 3.9589143 -6.4444504 -1.467017 1.9660897 -13.494406 -9.328129 2.4947488 -4.9302926 6.1157713 9.726757 -11.412622 -1.1125878 9.204829 10.078181 -2.4795148 2.9517548 -1.364063 -16.763304 6.3717337 -9.166987 -2.867043 2.7357655 -6.261939 2.3853025 -3.601441 -1.7934158 7.1685023 -7.710904 -6.178003 -5.6102824 0.39559427 2.175847 6.769089 -2.9486644 7.2521486 -0.28591448 4.123241 0.777746 -1.0988952 -3.8111532 2.2172368 1.0735853 -0.7373933 -3.7585988 -2.0617292 12.656934 -7.2257924 -4.334844 9.192348 6.772281 3.8836813 5.834597 4.822988 -1.8349622 3.5481372 -11.576239 -1.7305043 -6.8338413 -2.2399547 4.134007 -1.1294278 -0.32694668 -0.8856567 -6.0204754 2.331074 1.040104 3.3153565 -1.7711649 5.084042 4.9916778 -1.030097 -1.9517407 1.7194102 -3.8331025 -5.683242 -8.234761 9.499689 12.78814 13.231373 5.3231173 -7.206897 -1.6966383 3.7961879 -3.1743798 -2.1497035 -2.2928238 -0.35378057 9.924613 -1.6640751 0.20892768 -8.437248 -5.6601677 2.5050085 2.6462312 2.9649951 6.8028727 -4.369725 -7.833626 3.4353712 -8.294284 -2.460868 -10.264109 0.11886108 7.4335184 -0.7503037 -1.5806482 -6.1506968 3.9738388 0.44084802 -13.319831 -0.6772629 -2.6266387 -4.7721815 7.8994384 -3.0483131 5.1289144 2.0245855 -1.9252192 12.060537 4.669543 -2.3672707 -7.771648 -8.463248 11.806126 -3.4557903 6.6531186 5.3998356 -0.3565979 4.089762 5.104015 -0.94808984 -6.0049405 3.1112618 5.234532 1.0439805 -0.046402186 -11.558315 1.3094363 7.137343 -7.5088334 -2.6201584 -0.04575883 1.8835866 16.737007 -3.6027017 -6.1225104 3.303646 -7.3578753 -0.3004517 14.251092 -10.637227 -8.614152 -1.1868789 -2.897953 1.5909808 5.4914174 -1.2399845 0.49183524 -5.7430735 -0.12150239 -1.0515054 -7.7034984 1.7319013 8.983952 -3.768063 12.61568 2.6338813 -5.0971227 -7.733711 3.305937 0.059662774 9.278532 -1.580726 3.5378804 0.17578545 10.2568245 3.2137322 -7.8250756 -0.4554292 6.9897833 4.3629956 -7.464043 -2.656408 4.9148917 3.3644116 -7.491494 4.3461876 -0.6158532 0.07628002 11.333547 1.0248921 3.81363 0.82290614 -8.651941 -4.1755934 6.8775253 -0.12221547 -2.7767353 -4.8024845 -0.75146306 -18.376541 6.1392837 5.674828 2.5302558 4.173239 0.120740026 -2.1402667 10.026687 7.2712235 -6.0895348 11.468952 0.69587034 4.295681 6.9600835 2.5276833 -1.0867264 3.4759104 -4.2363424 -6.0985336 -1.6088383 -12.124582 -7.565376 -2.7037122 -6.4530473 -2.5934026 9.793407 -1.3111823 5.3662286 -3.9764142 3.5972476 14.640376 2.0471668 0.083272964 -4.4539814 1.3862443 -2.7553442 0.95492446 -1.225013 -3.042542 1.1880674 -8.738167 -3.9703467 1.9810456 -3.2687764 -1.9494226 9.438307 -4.0524282 -4.059042 3.9752116 -0.101271346 9.688398 6.539631 -0.4534921 -9.037106 0.10393463 3.220934 -5.932051 1.8512468 -6.3605194 1.5214398 -6.2517004 -3.6432052 5.4094267 -9.083536 -3.5070088 -2.4370031 4.5131273 -0.35773236 8.946824 2.738336 -4.439472 -0.036233634 16.238749 13.8351755 -5.680231 4.8331785 5.7825847 5.6986523 -2.6225204 -11.633844 -11.164276 -5.4714913 10.08131 12.391382 -9.002216 10.529166 -1.7369571 9.442797 1.4390422 4.944327 -3.0165803 10.044021 -3.3965158 1.5934644 -3.80186 1.4646257 2.2991884 6.6543612 4.643016	7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid is a naphthalenesulfonic acid that is naphthalene-1,3-disulfonic acid carrying additional hydroxy and phenyldiazenyl substituents at positions 7 and 8 respectively. The disodium salt is the biological stain 'orange G'. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonate.
70679152	2.6238604 11.191616 5.272959 -16.11801 3.9155347 -19.640224 -4.652207 11.115638 -5.675957 6.60711 9.54771 -21.324343 -3.6865575 -2.6345305 -2.1923285 -8.334394 -3.743515 5.234167 -28.202036 3.4757838 -16.232317 -14.8256445 -5.336079 -28.741526 -9.206687 17.628824 3.0046384 17.835136 -10.787271 -13.885862 4.391531 -10.959858 -1.3621243 16.091251 20.844147 12.457647 -13.554614 30.7487 -6.3729987 14.931056 -10.163443 -18.068842 -2.7338085 -3.6137397 -21.493927 -1.1277765 -5.767985 10.577115 -1.5710502 23.820099 16.794163 6.5987926 15.135745 10.449022 16.528023 -13.388672 4.0447598 2.6097472 -0.07581104 -7.5096383 -3.2790725 -26.15725 6.175273 27.208176 9.090238 0.7122196 1.4537023 -0.12308228 2.866205 -7.0815144 -1.0637841 0.5446769 -13.303833 13.425921 -5.6034207 -2.0956748 -8.802654 15.488305 1.4315203 5.51238 -18.157335 -6.901854 -1.092942 15.120271 7.542974 -3.90859 12.806567 7.977611 28.388493 -12.315806 3.7319484 10.577277 9.756206 -1.7424893 2.6292286 -1.6485709 4.7288895 2.859788 7.9486747 15.571027 14.708552 10.072204 -15.235252 -2.343047 -11.107469 9.915436 0.83607036 7.384408 6.9472504 18.94313 -12.716596 11.341201 -14.109449 -4.069929 9.695625 -7.8022604 -5.3361287 10.380614 16.019459 23.145311 25.797209 11.235838 -21.24179 -1.2990066 8.721535 -35.274418 20.281378 26.037815 -3.4506984 13.719518 23.641573 -10.979775 -12.596719 14.529808 21.64757 -5.1387105 9.882149 4.334921 33.64358 1.4332541 -18.096437 1.7583514 3.4397576 12.413119 31.293488 -33.210476 -13.430115 26.965513 -21.41509 3.2688134 10.754119 0.10725561 -17.741238 9.302281 -10.324692 8.979983 18.543844 24.374182 35.96444 -3.2719302 -25.420212 4.3145485 -14.764525 -16.770338 16.933304 2.7201831 24.533554 19.343712 -11.543213 14.257566 9.485291 23.124346 -0.021323483 -1.1981697 -7.485507 -2.516313 32.526924 17.650997 -28.887518 -30.687235 -1.7640023 3.39051 -13.750272 4.7903275 15.584835 8.144783 -1.4348751 -1.6813524 12.843422 19.881746 8.615989 27.113108 -6.3582315 -0.4402678 -0.6143918 5.6036215 1.1938121 15.552645 11.404035 2.892535 -12.559635 -1.2584456 9.739979 12.883307 6.1165824 -17.061203 0.01592476 1.4717996 0.54768306 3.8336248 -4.563841 -4.6265616 5.291316 -18.40966 -3.6180193 3.6774597 -16.195856 -1.3535829 19.143387 -10.831479 -7.914127 9.455267 -9.144533 12.218095 -37.272797 -0.20146333 -14.045066 2.4351563 -13.289594 19.181133 -0.6041159 4.8497334 -11.831174 -7.5350156 2.491698 -1.0456778 25.925692 2.1584399 -13.910159 0.2678575 -4.2288527 -7.4297957 7.05888 -6.3914566 13.501394 9.276762 4.133812 -9.474536 -9.120596 13.930124 13.524498 -0.03458704 -4.2885237 9.056426 5.0450835 -3.0197241 11.60309 -20.56232 -16.563591 -4.6803355 0.8574082 -13.550459 -0.06272811 -7.494322 12.081619 -1.7001822 5.0967464 -10.573721 19.66936 -8.216668 -9.539045 -8.536982 -0.058974214 4.501541 10.708196 28.161686 -8.212302 -10.884829 16.765106 -5.685286 -10.230265 -3.3474562 -4.71109 -3.7617097 24.267946 4.2723017 -1.7470404 -1.0851176 18.907543 13.118996 18.83397 3.0078187 20.92929 -3.9436746 6.870105 -22.475422 8.89617 -2.1385052 12.385662 12.325263	N-heptacosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
70976	-1.0433252 4.7290263 -1.9329835 -0.8074781 2.3912077 -2.3471673 -5.173956 1.9978058 -0.16066357 2.21464 2.8388262 -5.561345 1.5170267 7.053279 2.314508 -0.9851248 0.39649323 0.17345914 -8.786916 2.7534523 -3.1901207 -1.110366 -3.236238 -2.910095 -3.3648388 1.271026 -1.8901631 3.4036324 -0.93030196 -2.7391076 1.054062 1.433755 1.8257391 5.068577 4.471318 1.6120806 -0.5007245 1.6883186 3.3685172 -2.5763552 1.0611391 0.15800627 -2.6287653 -0.24724865 -3.1480994 -1.187755 3.647365 -1.3311849 1.5804907 1.654872 2.0896986 -1.5374253 2.1321247 3.0232532 1.3115895 -1.5781994 0.3688423 -2.744219 -3.780847 -2.7144098 -2.4751363 -1.1881381 2.3263333 3.0214648 -3.0250294 -1.5840411 -1.798728 2.2565095 -2.7505596 2.3233643 -0.27264825 0.7687536 -4.9636755 -2.5816944 -1.5528955 1.8156141 -3.2812047 1.6253862 2.979946 3.6757913 -0.24375753 -0.5876588 1.8969278 3.128829 -1.9723426 1.4469855 1.3877281 -0.09668952 1.2581561 -2.7042472 -3.7393532 -1.9103802 0.41347426 -0.6259715 -0.085329525 0.731671 -0.74458504 -0.60434973 -0.65412164 -0.25980592 -0.90594226 -1.150919 -2.173091 0.26246166 2.4379191 -1.105568 3.2612286 0.46014333 -0.65266484 2.9752662 -1.9360461 -2.474498 -3.558537 -3.0691164 4.4772396 -3.191483 3.3483288 1.8675541 4.2257314 4.0226192 2.8237998 -0.8973197 -5.3071527 -0.34432867 4.8469515 -1.5480796 8.4445915 1.2600319 -0.53678757 3.3784897 3.7580914 0.3773988 -5.776198 2.8561585 6.306355 1.0685813 -0.36060867 -1.8104739 4.53312 5.886249 -0.91514 -2.4806795 -0.07600698 5.483788 3.4113288 -1.2857213 -1.954399 3.3636613 -7.4803414 1.4186391 3.0771503 1.4724935 -8.641135 0.03605485 -1.7890829 -2.22992 3.1211224 1.2855295 1.8809984 -5.889761 -0.11268759 0.16559458 -4.712381 -2.151519 2.5261045 -4.9091644 4.5445914 2.971554 1.1868198 -0.637581 -1.9058971 -2.6816568 3.9549541 -2.2219276 2.6113174 -1.1772057 0.66952026 -0.5605748 1.3905538 0.14856866 2.4338102 -2.5250528 1.9459431 -2.2781935 5.731037 -2.1614544 -2.3537762 1.0692546 0.4508635 -1.2439119 7.8749056 -0.1276911 -2.1038089 -2.3615 -2.3669949 -0.1193449 -3.109565 -3.4919195 0.5826311 -2.941841 4.0113974 -4.5399013 2.115867 1.3354269 -1.4237752 2.9339385 0.5286438 -1.8364918 5.7049828 1.4747565 -0.96820533 6.2089624 3.9331074 5.610577 4.015819 5.3459573 0.78209066 4.798005 -2.58201 -0.62205726 0.7430136 -9.976226 -2.4022872 -0.5359532 -5.7199426 -0.87732303 3.435721 -6.3215337 2.3362472 -2.9161124 -2.0419414 3.8552327 -0.34346318 -3.1832807 0.33325475 2.3922095 1.7351509 -0.45695758 4.2754674 0.78606474 2.0059185 -4.088261 -1.3027533 -0.7147883 0.17167267 -0.9192947 3.1585135 0.22282816 0.694872 0.788121 2.4766726 1.1440476 2.732603 1.2088755 -1.9905554 1.382704 2.6426883 -6.464855 0.87810814 -3.4301205 -0.9721427 -1.4986528 -5.9465456 2.7644198 -2.7635834 1.4842298 0.57268703 2.0198398 2.2010517 2.9514387 0.24996468 1.4450831 2.3216593 3.7759619 6.4050064 -4.7853622 4.859216 -0.08345792 -0.6316301 -2.7629461 -0.24653713 -3.6270933 -1.0490041 2.9723668 1.3875881 -2.3300717 1.5299932 0.030871164 0.47201523 -4.010662 2.3595476 0.078933135 1.7754012 -2.406056 -0.30847916 -2.003793 0.17277111 2.625511 -1.0124068 -1.2011205	6-methylthioguanine is a metabolite of thioguanine, a drug used in cancer chemotherapy. It has a role as a human xenobiotic metabolite. It is a member of 2-aminopurines and a thiopurine. It derives from a tioguanine.
53354805	-4.7699685 2.6550097 -2.803986 -4.464937 -0.18600768 -9.339973 -7.148789 1.0340737 -2.2560942 2.6630845 11.226583 -11.28173 2.9445407 16.7352 10.687954 -0.5667558 6.839064 0.10871853 -16.495108 5.335738 -2.0859191 -7.361804 2.0887277 -9.331629 1.5225621 -2.4623687 -0.7037931 14.239843 -3.856569 -2.3886235 0.5082917 -1.1184765 5.7302423 4.602934 1.7347207 6.418917 0.12384587 2.4450643 2.1924775 -3.893208 0.847896 2.8936622 -1.1183245 -11.218617 2.5399218 -5.207849 10.803535 -6.6994314 3.9204822 9.688692 8.621537 -2.442233 5.7702894 7.181235 -1.1180791 3.1622415 -8.947455 -5.914103 -5.9104943 -4.3928695 -4.23354 -3.8241956 -2.9825673 4.938211 -1.3119235 -1.8512557 1.6664853 0.38180307 -1.5400748 8.095812 5.645409 -0.30237505 -2.4631038 1.8930807 -3.4442291 -4.2778697 -10.618381 13.633405 11.489287 8.447221 -0.29000014 -5.4636564 -1.8534367 -0.4539376 1.5906291 -1.4887952 -1.8240969 -6.6966996 13.995759 -3.5190525 -3.2959433 -8.146345 1.8972336 -0.4371422 4.4134035 2.85849 3.2958372 1.062795 -5.3603272 -0.636713 0.8071691 -10.649235 -10.896829 -4.598008 5.525733 3.5849934 -1.5172367 -7.292992 4.0563545 -0.6733745 -5.726296 -3.4684868 -6.5692673 -2.2165735 8.245655 -6.07853 2.3865347 -0.7951128 3.1006558 9.8170395 6.09963 0.79574466 -2.5013847 -0.48563328 10.952632 -10.520056 7.2500377 7.69367 -6.543497 3.3644392 4.7464857 2.0296657 -13.121068 1.3343984 13.249553 7.0040207 -3.5285873 -3.2163134 8.602187 10.855954 -7.0686374 -2.370634 -4.620574 6.393115 12.737101 -14.236124 -2.9878957 -1.053128 -10.930435 3.4094715 10.195635 -4.9734597 -21.878191 6.2081795 -3.341793 4.311758 8.229251 3.3153262 2.7320118 -11.467954 -7.1935463 0.97972023 -2.2070875 -5.429184 11.951346 -4.8826957 12.895116 8.813281 -4.083041 -5.2150364 1.4462006 4.7062144 7.7001286 -1.8980731 1.9776078 -3.2559958 7.3802037 4.0952945 -6.727715 1.8054428 6.8219604 -1.8534368 -11.4229765 -5.595936 7.3347363 -3.370069 -10.059432 4.5475707 -0.92974967 3.028221 4.985525 -0.062041678 2.6793141 -0.8148011 -7.881964 -0.9503935 5.8348594 -4.248478 -0.51938885 -1.0301621 4.679707 -10.162308 4.4281735 3.471259 -0.49851117 -0.8516147 -1.504425 -3.1006162 7.491472 2.6566308 -4.491158 9.820578 0.17742918 -2.6184266 6.091702 1.1973933 -0.41646197 6.2989197 1.4121228 -4.88518 4.045233 -8.401605 -8.001117 -0.045422584 -10.166918 0.080230966 8.811509 -3.1470604 1.9530274 -5.7116117 5.2712607 12.071684 1.2162311 -4.887345 -3.6244323 0.89478517 -4.0298944 -1.0611635 -0.5377862 -4.913771 -0.13960221 -5.4671316 -4.6147914 -1.5291837 1.4755621 -1.958238 4.5539327 -1.2154143 -3.1702623 3.8832738 -0.88350147 7.379751 6.116563 0.49846348 -3.7133546 -3.373902 3.0542397 -8.004152 1.2174373 -7.5488086 -2.1633027 -9.268615 -9.02291 5.688205 -9.354853 1.6199465 -0.49149197 3.4178698 0.9786949 6.124016 3.5468185 -4.1436915 0.90067136 14.884312 12.183448 -3.2211835 6.321921 7.8279896 4.7773786 -1.2963401 -14.476799 -6.699869 -10.12139 8.74929 8.835837 -7.3918386 6.3044615 -0.081132784 10.385965 2.2642775 2.5320578 2.7835004 10.322422 -2.614054 2.3652692 -6.731688 2.4666905 -1.3411257 3.1727662 6.9126725	Prenylterphenyllin C is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 5 and hydroxy groups at positions 2', 3, 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene.
521217	3.3045268 1.8567159 -0.47725374 -2.2511563 -1.5133216 0.3784048 -2.1020865 0.70311534 -3.2072735 2.3865187 2.328403 -3.7020872 -0.123655975 2.3058097 -1.349899 -0.005052462 1.7953463 -0.78371716 -1.3411796 1.167085 -3.6866083 -0.5711739 -2.988001 -1.9128531 -2.5955718 1.1064755 1.064609 5.456251 -0.995418 -1.7708477 1.4534799 0.41659036 -1.7782497 2.7923064 4.3483524 -0.19311997 -0.6872959 0.74245894 -1.5722386 1.1021688 -2.103588 -0.95041597 3.2746317 0.021370143 -2.0954545 -0.5538322 1.3792714 -0.22289936 -0.7463963 2.0385418 2.336966 0.52744377 0.16950542 0.26081812 0.07875469 0.83292973 2.1530519 1.2383754 -0.7178348 -0.96223 1.2204162 -4.1344967 0.69253993 4.5300407 0.6590124 1.126294 0.5479036 0.36197895 1.3637173 -1.5500259 -1.4195111 1.1540302 -1.9170103 -0.7729953 0.61498964 -0.91988957 -0.012741093 4.2427917 1.1333976 1.3563998 -2.5550537 0.063265294 -0.18448542 4.156686 2.1422255 -2.947271 1.9464096 -1.7880288 6.804719 -2.4065366 0.9043662 -0.65607 -0.9247717 0.55226684 -1.2387152 3.4853919 -1.535312 0.11081701 -0.6601919 1.2780067 0.7547555 -1.7664963 -3.0733762 0.11401968 0.58175606 1.6414429 -2.7739828 -0.622457 -2.386326 3.465799 -2.2862258 -0.3489835 -0.17952251 0.13400346 1.6563361 -2.003315 -0.2648012 1.0176387 3.0557942 3.2629645 0.9425313 1.5362482 -1.4511933 0.13260983 1.4130627 -4.01679 3.7553668 2.3659444 -0.16212144 2.4805114 3.970186 0.36332738 -4.8066487 2.1170936 2.583009 -0.47915632 1.8173485 1.8467072 3.3887477 1.4035429 -1.756072 0.034095213 0.07995421 2.3755355 0.26575196 -2.634714 -2.3316603 3.257617 -1.2237465 1.2015224 -2.3956037 -0.4262743 -2.3997874 1.8425357 0.7784707 -2.0288892 0.92792594 2.017873 2.4260454 -0.9528745 -2.419639 -0.04079742 -3.213037 -3.1951811 -2.2811513 -1.8761003 2.5795715 1.5242114 -0.5778631 -0.5151187 -2.0028245 2.022614 0.2004407 0.5859893 -1.7645794 -0.85413885 0.113399416 3.4163797 -3.2314563 -2.6054997 1.1915106 1.8387272 -1.1106032 1.5588015 2.560231 0.59497917 1.2187057 -0.29088435 0.45120335 2.8059013 1.7477796 3.5892818 1.793317 -2.3331547 -0.37572202 0.57700837 0.8358811 0.9187327 1.2049674 1.6323441 1.860619 0.30472863 1.5956115 2.8934731 1.0944424 1.5060833 0.90570086 0.01718355 0.029950403 2.9515183 0.12335673 -1.9511299 -0.9640235 -1.0518514 0.96573097 0.9680244 -0.38204432 -2.6743064 -0.22285402 0.06463723 1.3085572 -0.9457202 -1.5270655 -0.69152284 -2.183311 -1.0817522 -2.1577635 -0.3633299 -2.2182982 2.5787988 -1.3943803 -1.3390509 0.66334087 -0.7112643 2.061168 1.2721013 1.5493741 0.3214186 0.7366397 -1.8167748 -2.312061 -0.89773124 -0.29974598 0.53199756 -1.6615894 0.6380479 0.6788447 0.6835653 -2.408772 -0.56414634 2.294506 0.60581064 1.2843693 1.5605719 -0.4049635 1.9354955 2.199725 -1.3402286 -1.0517321 -0.47995353 -1.6263068 1.3074291 -2.3617337 -0.04971394 -0.61288464 0.34191215 0.6692815 -1.5800849 3.3910098 1.3160754 -0.56818897 -2.0645134 -1.1180172 0.9013684 2.8654904 -1.7256374 -0.93126345 -1.1548688 -0.09428868 -2.744332 -3.1790333 -1.569986 -1.4110981 0.570458 1.9560536 -1.9756548 -2.512922 -2.225243 2.2983165 1.3793851 1.7396061 1.0234485 3.4358075 -1.3777611 -1.0103073 -5.2136993 -0.09225066 -0.6267775 -1.4053528 2.5705712	(1-methylbutyl)cyclopentane is a member of the class of cyclopentanes that is cyclopentane substituted by a 1-methylbutyl group. It has a role as a metabolite.
52951403	7.864632 6.3013115 -0.46118307 -3.1281714 -4.8614416 -6.1380568 -7.9839525 -1.4849162 5.441637 9.186817 9.504755 -7.71045 -3.0857918 14.813196 3.8024998 1.0086561 15.883232 -2.8487887 -11.366475 5.4731064 -2.7336137 -14.00735 -11.522504 0.4205877 -10.700568 1.6364056 -0.7827239 16.698357 0.113465324 -7.451619 4.0512424 1.4073642 -1.6335065 6.8961854 14.041944 -2.163579 -1.5446317 6.9981756 -5.2871447 -1.719923 -8.952919 5.9559956 15.993015 -4.054063 -2.4995162 -3.4563203 1.375724 -0.35534033 -3.500002 7.039168 9.03765 -8.821334 6.3169537 0.49886495 4.5940623 9.058914 -2.5214539 9.375303 -2.6129959 -1.1041918 10.00547 -9.363157 -4.6645823 16.931767 -4.8566008 -3.8844836 3.2272353 4.1650915 3.3435087 -4.8349557 -6.520278 1.8828906 -9.116806 -0.32242656 5.060241 -5.159295 -3.542071 14.502806 4.835699 5.8857884 -5.54927 -2.7358632 -1.4551269 9.89261 2.1119907 -6.9287696 5.7851424 -5.681805 16.059553 -4.980524 4.0574565 -1.5960101 -4.519363 3.348158 -3.5666082 5.147256 2.206892 3.9616985 -5.930861 -3.938813 3.291081 -11.405143 -9.5276375 1.0676017 7.9001603 7.1673517 -6.518989 -11.458193 -4.241954 10.868474 -9.197553 6.608552 4.098069 -0.8411463 11.689599 -8.038027 -1.027444 -1.0679015 8.49445 10.285717 4.3289685 4.487432 -5.2387295 -2.7838259 11.314195 -16.54957 12.834606 5.1676054 -4.1043878 10.649504 1.421321 2.9594698 -12.422725 6.084938 13.739603 6.207229 4.9324055 2.783432 12.584929 10.4505 -6.459212 0.57012874 2.0825725 4.6171193 4.102148 -8.908185 -8.618967 8.039068 -6.3856196 -0.509642 -4.4875264 -0.8227449 -8.589457 3.564054 6.1948314 -0.8973243 8.393352 7.197448 11.849712 -5.4433503 -9.602769 2.3098364 -7.3895764 -5.195155 -12.402027 0.4651286 14.309481 4.452837 -10.252009 -4.364299 4.54469 8.998213 1.6596959 2.3586142 -4.8968396 -2.9603674 -0.71832764 9.624629 -3.5240426 2.6244888 -6.1542935 5.475968 -10.616059 -0.67874193 5.133734 -0.69709986 -4.808038 0.884389 1.9712113 1.649625 9.14958 5.877911 4.833485 -5.165756 5.556979 1.5530746 8.520711 -1.375147 1.9970311 5.958759 3.3006942 2.064323 5.301287 11.897524 5.518135 4.1778746 7.023307 0.16798002 3.7518404 8.353508 0.90632737 -2.7824688 -7.984961 -9.322464 1.2709746 4.510296 0.59510267 -3.7033699 1.7527726 2.4699576 6.0792904 -6.9569855 -6.114942 0.34326556 0.3563438 -11.909184 -4.5279403 2.3231227 3.349067 7.3886685 -0.40804422 0.38160726 5.1664042 -3.2308562 1.8601903 5.0375047 5.365489 0.02596676 -4.783925 -11.174723 -7.1938243 0.16145025 -7.658276 3.0371559 -5.786533 -2.7220032 -0.14077796 6.8500004 -4.85748 -7.453791 1.6715385 2.5727448 -3.7964463 0.8429398 1.476163 10.641077 4.6961 -7.2062173 1.9334844 0.2374169 -9.987362 1.2084314 -5.7084937 -0.76988757 -5.1012774 -6.2504716 1.641203 -0.34678957 5.8181977 -2.8227437 1.3987705 -2.6204202 -2.919867 11.732948 9.945068 1.1801659 -2.8813686 -0.052661143 -2.9226913 -4.181027 -12.109976 -4.2013707 -0.83919185 1.2045794 0.6669603 -8.252021 -12.603753 -1.7259097 10.932485 5.1624646 5.978903 -1.9234748 17.935287 5.119696 -3.5813408 -17.005362 2.1412504 -4.3637443 2.3903444 9.025178	23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin is a scalarane sesterterpenoid that is 23-acetoxy-12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is an acetate ester, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 23-acetoxy-12-epi-deoxoscalarin.
5284267	5.62225 3.6440606 -2.9560604 -2.0313334 -6.6948967 -7.036816 -4.474825 0.6707679 1.5092434 11.866715 6.6438355 -7.6033993 -0.63307726 13.013252 2.6709602 1.2153058 12.840054 -2.4064884 -11.194541 5.233839 -9.414583 -9.822502 -8.370003 -4.5517645 -10.565502 2.750139 1.8596308 19.6335 -2.5507283 -6.184019 0.5706858 2.5661967 -0.536904 8.267056 11.433094 2.110485 -0.5514283 4.3938785 -7.4266005 2.3736148 -4.839756 0.17387696 10.863503 -2.73916 -2.6993465 -3.768359 4.936162 -2.2936456 -1.9732457 6.814363 5.815996 -3.4729948 7.3364296 -1.3542061 3.1791887 7.4559507 1.5232292 4.9847236 -0.89753467 -1.643687 6.9207983 -9.480993 -2.3588269 11.107236 -2.3302934 -2.9561763 3.9305284 5.270207 2.8466012 -4.395302 -4.482549 3.3564548 -7.974434 1.9666929 5.6460905 -5.2648425 -3.762449 10.461622 5.5962687 3.8460913 -3.252629 -0.9358924 -0.2765423 9.314502 3.016896 -7.8248925 7.047752 -3.221461 15.783402 -5.847712 3.8553524 -2.4390209 -1.4068581 1.8992864 -3.1349254 7.600879 -0.22475262 2.854606 -2.4959922 0.09567316 0.6564508 -7.616211 -8.453666 0.41932315 4.5244956 4.4370513 -8.589351 -4.7844205 -3.9952877 10.703479 -11.577774 1.2315232 0.972319 -2.8566873 5.2336855 -5.3740616 -1.9905356 -0.24852473 6.2721167 9.28192 4.5440216 3.5198984 -4.1365113 -3.0446904 6.0861135 -13.004754 10.9431305 7.3455253 -5.498743 11.53936 6.6383233 0.15148576 -10.350335 0.97701746 8.905735 2.4191122 5.879058 6.3545895 10.229657 7.416563 -10.314446 1.1470647 1.8835828 7.044192 2.9658148 -8.73441 -7.9338517 5.8518863 -6.210579 1.0178587 -3.0153606 -5.700306 -9.550056 5.0291634 3.6156545 -2.2793481 5.6478925 5.8244042 8.318024 -3.1738615 -5.9422507 4.271143 -9.078797 -6.237631 -12.232115 -1.1954511 9.548623 4.194634 -6.086642 -3.4414825 0.69960946 6.99736 0.8345324 2.7165093 -1.802581 -5.9405584 2.9376364 11.476457 -5.650386 2.1573389 0.1787151 5.3776217 -8.736163 -1.0683439 5.7893434 0.4691025 -1.9744427 1.2466666 2.8918834 4.72196 7.642415 7.919091 6.346297 -7.191592 3.7268922 4.6491094 6.95096 -0.45361903 2.6631815 4.260501 2.782366 -1.360897 7.4300704 6.734063 3.5387127 6.171899 2.3662043 -2.6956182 2.650361 4.430388 1.3639641 -0.51940954 -4.8882804 -5.7000732 1.7638588 3.609279 -0.0030692732 -3.086594 0.5401163 0.9935299 5.494189 -6.9730105 -4.499769 1.3413637 -3.4033375 -8.720629 -4.063026 2.136576 0.24954957 5.1993337 1.5334575 0.60628176 4.990786 -1.7216562 2.3992355 3.0144105 5.595429 0.061032455 -0.26612476 -10.236178 -6.6098742 -0.83117735 -3.5564377 1.5030411 -4.1968904 1.4647669 -0.07541744 4.076812 -3.536745 -4.802415 4.661743 4.2679057 -1.5017369 4.5823064 -2.0857306 5.9588404 5.3354588 -4.3863654 0.5557116 3.969782 -6.531604 3.0421295 -5.361364 0.03664431 -4.6420465 -3.5554204 3.8296494 -3.0011816 6.119425 -0.70107484 -1.7384803 -2.899796 -3.9434865 7.734227 9.58201 -1.4045918 -3.493626 -0.76453596 -1.1502419 -7.9508867 -12.201172 -3.6446788 -2.7573156 0.6412989 3.1285098 -8.066733 -12.151068 -2.5279043 11.425488 6.061738 3.6609027 0.026751362 14.940894 -1.2896987 -4.8194723 -13.671925 2.6166031 0.19256142 2.4447446 4.697767	7alpha,25-dihydroxy-4-cholesten-3-one is a cholestanoid that is 4-cholesten-3-one carrying two additional hydroxy substituents at positions 7alpha and 25. It has a role as a human metabolite. It is a cholestanoid, a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid and a C27-steroid. It derives from a cholest-4-en-3-one.
11090783	2.2950382 3.143142 -2.1423666 -3.290227 -0.31428927 -1.4387622 -3.3810883 1.0991207 -2.812807 8.982275 7.5974 -4.932937 -1.3283571 6.5561395 4.502299 -1.682018 10.496988 -1.5831659 -12.715815 4.4400573 -4.15396 -10.405489 -7.792674 -4.5564904 -6.2161617 6.883383 -0.19173516 11.760216 1.0638196 -11.01389 4.6752567 1.200964 -5.4402733 10.011857 13.019152 0.17281619 -4.240498 13.382079 -3.6402404 -1.576324 -5.3746896 -0.9996673 8.5834 -4.8312764 -3.353572 -1.1760321 0.06075204 -2.5407395 -0.5539515 6.530788 6.3201213 -6.4675126 7.2953615 1.2105184 3.905325 4.5242667 0.87557745 5.3907943 -2.221705 -2.4470303 2.085627 -4.5893555 1.0801424 16.83068 -3.071603 -2.2508948 2.07758 -0.61116385 1.1635759 -3.7500772 -6.823957 -0.37433112 -8.493065 2.820125 2.2473335 -1.6128962 1.0860014 7.9402776 6.4820147 4.505798 -6.900722 0.29410607 -1.0911652 8.391591 4.0695896 -3.7319987 6.538225 -2.2824354 11.776222 -3.6824706 3.5320168 4.164193 -4.0412297 0.46507066 -2.6990328 3.170647 -2.1159556 2.0936394 2.7841578 0.34086153 2.9091759 -8.032278 -4.8892326 2.0244114 2.4211805 7.9286757 -2.538167 -7.521932 -3.9681065 9.7167 -10.190869 4.990252 -3.002197 -4.8977146 7.75426 -5.5800877 -1.3709737 3.9389212 1.999887 10.215723 5.1873136 4.9203324 -3.2994947 0.81325257 9.293714 -16.860561 11.397385 5.4731274 -1.6189545 10.852512 7.747529 -2.4321792 -12.829798 7.562365 10.221815 2.042136 4.136371 0.9847701 11.049578 4.233211 -8.078109 0.42756632 0.57616067 2.8995779 0.99744284 -7.967171 -4.4774704 7.382551 -8.885579 0.3340062 -2.2116587 -2.2335403 -6.5353203 6.3858094 1.0136062 -4.770193 5.4201903 3.7140172 10.321955 -6.045934 -7.2691784 1.0120823 -9.287419 -2.993569 -4.419504 0.32910478 11.427573 9.190772 -6.375227 1.6844219 3.0682888 6.7942986 0.746773 3.0729496 -2.776861 -5.9609466 3.5387573 8.315017 -11.136226 -3.0567462 -1.936812 3.4024744 -8.176477 2.3338609 5.4946866 0.37600183 -4.7978344 4.3083663 1.2688057 3.1780005 7.3206587 5.885886 0.32164842 -1.5553592 5.9749866 -1.3144943 4.785953 0.6703489 3.3989823 5.847504 4.1680846 0.06930394 3.6572998 5.144645 3.6251297 -1.192266 4.6457295 2.0034103 -1.1144277 3.7587476 -1.2662963 0.84405905 1.9975469 -9.795506 4.8483453 3.2696486 -1.8099378 0.32909495 0.7327765 2.5183685 1.9104111 -4.0423164 -3.7631397 2.090145 -4.5921574 -6.7665386 -3.1255584 1.7989398 0.21370262 6.600705 -0.70254195 0.07452421 -0.20993292 -2.5244799 1.8368793 5.8156204 1.2515988 -0.4815405 -2.9695246 -5.8150363 -2.6579397 1.070614 -2.2914827 0.25000224 -5.35852 -0.90050626 0.9910441 2.829451 -5.791081 -1.2808726 5.7420835 -1.2791865 0.23603389 5.756233 -0.16233397 3.3302188 6.450261 -7.3349857 0.24380004 -1.8065062 -3.2776837 1.6528418 -3.902402 -2.3747232 -1.3080733 -1.3648586 3.6482477 -2.3923273 8.580736 0.8981314 -3.2774456 -3.6050396 -0.61410534 6.9622045 9.132319 -1.8515697 -5.9828258 0.32832068 -0.11322515 -7.211714 -12.8903055 -4.8822684 -2.4454877 2.4721437 1.4283655 -2.9200644 -4.5938444 -1.3352726 9.369395 5.379299 5.2491374 -2.556772 12.420251 2.5961509 -2.034079 -15.176285 5.2776804 1.0224314 5.467779 5.2924795	Hispidospermidin is a bridged compound with a trimethylspermidine side chain. It is isolated from Chaetosphaeronema hispidulum (Cda) Moesz NR 7127 and has been shown to exhibit inhibitory activity against phosphatidylinositol-specific phospholipase C (PLC). It has a role as a metabolite and an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor. It is a bridged compound, a tertiary amino compound and a cyclic ether.
440869	-1.8333236 10.025562 -2.3804286 -3.1468024 -3.462125 -6.547369 -4.71681 5.7717133 2.2528713 -0.4568356 5.174079 -10.499483 -1.3785815 13.61467 -0.767764 -2.15714 1.3426458 0.56652236 -15.773964 4.8083057 -7.81434 -6.0345187 -3.672843 -5.555907 -4.614176 0.10459849 1.1649098 5.5458984 -2.191121 -7.525257 1.2567557 -3.1659253 1.8222264 7.032578 6.7730904 7.1067853 0.041193403 3.2973864 -3.5151997 0.21945931 0.26989275 -0.92881435 -2.226516 -4.885749 -5.079469 2.292681 3.7753384 2.812074 0.9337539 3.9782965 7.07097 -0.37676296 1.7167157 5.650127 1.0592204 -3.2797587 3.2115204 -3.0145981 -4.6304164 -2.3852272 -2.4362364 -2.4576373 4.4507504 4.298001 -4.2146688 0.34359056 2.1452608 5.1333246 -2.5978742 1.1017834 2.6711087 2.4618747 -4.796477 -2.3166015 -4.126169 -0.9334985 -4.047492 5.9723096 6.4997053 6.4531174 -3.6258564 -7.176257 3.7809436 4.5535707 -1.0512706 -2.3202548 5.21041 4.9465837 8.390227 -5.2225633 -3.3058217 -3.676442 1.3102578 0.5938844 0.19564033 7.0613375 -0.1404569 1.2051177 -3.4713101 2.1428177 0.27106297 -2.380459 -8.502011 -3.4773605 4.2654204 -4.201501 0.1799554 5.1488514 -1.5990555 3.096575 -3.7713654 -5.3194385 -4.5665607 -3.7901886 7.57485 -3.049226 0.20754749 1.7259368 4.540228 7.342926 4.649738 1.2681897 -12.577132 -2.511794 4.079499 -3.4827645 10.316481 6.3100758 -0.8906425 4.605998 6.811228 2.3124595 -10.054648 3.4927886 13.47491 -0.30917975 2.1467376 -0.20150623 11.100121 7.597331 -2.2561846 -4.4183683 -0.0023290515 7.736431 10.729039 -4.652301 -2.5890665 7.496081 -5.177694 -0.8834156 4.788242 1.3826846 -17.850395 1.0176562 -0.366124 -1.8105099 8.934319 4.123489 4.389123 -6.425972 -2.9010324 1.0523388 -9.820059 -5.1683683 4.0945745 -6.163553 11.914811 2.0602536 -1.0791066 1.777731 -0.7361298 1.438504 6.455171 -5.7770314 -0.34507036 -0.54350436 8.288186 5.669109 -0.5500749 -0.9825312 -0.17528889 -2.8798873 -3.865709 1.5424832 5.683257 -4.660647 -0.9929234 3.9586167 3.6624482 -0.8319894 8.204617 4.9807267 -0.35734513 -3.660051 -1.7280431 2.386125 -0.4467609 -2.3629768 -2.2398517 -2.3710377 1.9413931 -3.1705556 3.3542984 3.5879428 3.260207 3.8413098 -0.118763916 -4.3301287 6.282649 1.3468608 6.1979117 4.333786 2.572016 7.6051025 2.4805086 3.3458421 -0.091689035 4.34309 -0.18587628 -3.0331488 -1.2365959 -8.94232 -3.367958 1.0473357 -8.8802 -3.2152107 1.7906449 -4.3627768 -1.5418297 -2.8606296 -0.8470022 4.2047977 -0.47261977 -0.37872612 0.96226984 -4.2716455 3.1043682 1.4387392 0.7452518 -1.4605846 1.7620109 -8.2625 -3.704817 -2.7688866 6.934302 0.2872427 1.8285779 0.37381142 -1.1636803 3.0250773 7.6976614 3.1058707 3.1282701 4.6388736 -2.6945066 -1.6216884 2.767455 -5.371314 -0.97782755 -1.2432506 2.0822415 -5.153112 -5.4013042 3.80864 -4.062309 2.8849225 1.2768824 -0.31573233 3.250963 -1.4446492 4.6344395 0.5641242 -3.8037002 1.771919 9.379719 3.8607914 2.5143213 -2.2901294 0.40584496 -1.8560668 -3.718901 -1.9282975 -1.4089214 3.6724331 8.372976 -2.5322642 -3.2372916 1.4859117 6.325104 0.72986376 1.0398525 -1.5230621 10.934392 -8.694217 -0.63422275 -6.2736626 -2.5981011 1.498835 1.7431293 2.0282915	7-hydroxy-6-methyl-8-(1-D-ribityl)lumazine is the pteridine that is lumazine substituted with a methyl group at C-6, a hydroxy group at C-7 and a 1-D-ribityl group at N-8. It has a role as an EC 2.5.1.9 (riboflavin synthase) inhibitor. It derives from a lumazine and a ribitol.
439296	2.0144687 14.89015 -0.66237694 1.6951094 3.6232076 -17.799686 2.5110137 10.459992 11.413649 2.2018087 5.5725884 -9.329366 -3.8767297 14.370395 2.3236666 -3.1554215 4.631296 -0.2709473 -23.22299 11.629279 -10.8229885 -11.302831 -13.342865 -3.9887366 -11.057335 0.5773873 -1.5092506 8.004837 -1.7406251 -6.412672 -0.50801706 1.5521097 5.6618066 7.029074 15.011947 3.491034 2.8664134 7.3520145 -0.0745598 -4.489248 -5.6231265 4.427127 -5.0356774 -6.586683 -10.119053 1.8679132 4.9271274 1.5832756 1.014948 3.5228224 12.554517 -4.0398083 5.6946874 7.187358 11.043025 -5.4789352 -2.070012 -3.1875904 -9.340107 -5.7781506 1.3799341 -3.2503698 6.6600294 8.483517 -5.5688205 2.3047512 1.2303793 4.3795595 4.213664 -0.85650283 2.4434834 4.665225 -12.955191 4.062537 0.55589527 -0.45812932 -12.607199 9.891787 3.4459927 4.926159 -3.0244312 -8.261442 0.7275473 3.2629323 -3.113248 -0.5042003 11.882072 4.209302 8.114891 -7.6432476 -3.7838447 -2.409255 4.6885543 0.08537049 -5.7065277 1.012614 9.586772 -2.3358324 3.6274056 -0.9697712 5.893326 3.998675 -13.334405 -1.8077927 4.7632856 -2.6630857 4.5384765 0.16735306 3.2541263 11.04138 -9.181495 -3.3377104 -2.1680326 -1.5951502 12.756272 -2.96512 -0.96097386 -1.9472504 10.106079 6.8684635 10.70512 0.62409717 -22.074581 -1.3839685 7.309924 -12.640662 18.634623 8.295373 -2.4945023 12.293424 5.5740676 3.373434 -13.99309 11.7605095 23.208527 1.5893793 11.85244 0.12170683 15.209301 14.505674 1.0886654 -3.8114653 1.9678434 9.605955 18.551432 -7.1415377 -3.6458726 18.245647 -13.567897 1.9730155 12.235912 3.4072437 -22.838732 -0.5254473 -2.3717175 4.4909186 17.057844 11.343079 11.7646265 -7.992566 -7.3728714 1.751169 -18.982603 -2.7226248 4.454768 -10.158999 23.58437 5.063168 -8.627461 -4.28422 5.0363183 5.8554864 10.867082 -7.26799 -0.23149157 -3.5237038 13.698352 4.4570646 6.2466063 5.4294395 -4.724598 -0.7021475 -4.3016047 -2.4292157 8.545916 -4.649983 2.1214035 -3.74656 0.95555717 -6.838671 10.680619 6.9493136 4.0215464 -2.8836157 -4.414421 7.118565 3.386322 -5.2075195 -6.652767 -1.2180798 -4.483526 -7.301608 9.336985 10.813346 6.2820225 5.9305634 0.020531446 -4.0887666 7.2745013 9.463958 5.743783 2.7096164 -3.0671895 4.9534636 -0.1379677 5.982153 0.16927466 5.9938884 6.302139 -2.572516 -5.521794 -11.508076 -4.007883 3.3732185 -6.2910414 -10.367231 -4.631616 -3.1988235 2.67272 -4.958246 -0.9218158 6.287599 -0.22966275 1.7806299 -4.837051 -2.5488875 10.408161 -2.6423008 -3.2219296 -4.457609 1.9019189 -5.7450056 -4.6885705 -2.8852007 9.044109 -2.0298898 0.69021046 -4.806039 0.54783326 -2.0905402 7.503581 4.478532 2.0652716 2.8056011 1.0587479 7.8176804 -1.2154138 -14.586772 -4.5281296 0.5880673 -4.1214356 -4.7799554 -3.6686096 1.6867536 0.71816623 -3.1744738 4.4787784 0.056129754 2.2269757 -2.5145662 2.3772266 5.2221346 4.9662275 -6.218321 13.682196 8.02432 0.90088576 -9.884334 0.49131006 1.9193904 3.2785795 -8.008296 -6.650359 0.3465074 6.2835226 -10.757069 -1.9520655 -5.1748996 6.572668 -2.5372226 2.0133624 -6.113386 11.033227 -5.9314446 1.7774858 -6.910807 -5.745442 2.0806396 4.2008963 5.4816437	XTP is the xanthosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-triphosphate and a xanthosine 5'-phosphate. It is a conjugate acid of a XTP(3-).
101661200	6.9108663 22.101896 4.538862 -9.051362 7.864124 -27.303099 -3.5170105 17.504955 3.3641531 13.958911 16.502098 -18.42502 -0.58293504 7.1876974 4.515826 -9.1642275 6.2506566 1.0845582 -37.00472 14.505882 -22.589972 -19.69632 -18.479326 -21.946936 -17.389101 10.268891 4.785594 20.380894 -9.660482 -15.933097 0.76882386 -1.7711773 3.0054562 18.289146 21.711939 10.370093 1.1472491 23.995213 -1.2176286 6.8120804 -13.337931 -3.292436 -5.4155188 -8.382616 -22.923864 0.052262366 5.575851 2.1564693 -2.3031132 13.320976 22.611584 1.4137664 13.685583 13.428631 20.11195 -8.001676 4.0794806 -1.1394196 -7.428998 -14.123028 2.8158543 -17.120836 12.932581 22.304981 -2.0669918 -0.4650073 5.3301616 1.0643702 5.758232 3.4075725 0.060128033 6.2958937 -22.639767 12.172218 -1.511888 3.1070743 -17.688616 11.381856 6.0811687 6.910817 -11.71015 -9.866289 -0.3370428 12.182496 2.866216 -3.6793642 14.601789 8.002735 21.882835 -12.552062 -2.6382968 0.60364157 8.942506 3.2191453 -5.1044774 -0.12036705 14.509689 -2.7425559 7.8254104 6.844655 12.5343075 11.672678 -14.014461 -2.7185943 -3.8998346 -0.40303972 1.177007 2.254629 8.093119 25.72984 -20.051992 -2.0587425 -14.747263 -2.9396648 14.503803 -4.2556853 -3.6295874 4.178836 16.241436 17.635927 21.751732 1.6996925 -29.348053 -1.0040088 12.347072 -26.612097 31.035734 19.82504 -3.368859 22.13243 18.302197 -1.427645 -19.8244 21.246935 29.796856 -0.9864422 9.525327 1.5685241 33.0043 15.111571 -5.1902514 -4.858016 4.6264906 18.913132 32.243164 -29.140625 -9.168864 30.063911 -26.456131 5.1339045 17.436293 0.18445426 -26.50321 5.8034763 -9.701096 7.474428 23.06562 25.180704 29.502356 -11.697146 -17.758718 1.9553663 -25.06966 -12.97643 11.311417 -9.990141 33.479652 15.091497 -17.376947 0.78089434 7.9248962 16.407047 11.477733 -6.1621428 -0.16281249 -6.907492 30.960714 12.745368 -8.667979 -11.2404585 1.9523052 -2.2035618 -9.288668 -0.36754248 19.074705 4.132564 -2.4736047 -4.2618237 5.9927297 2.8170938 16.457338 17.301865 1.8304485 -5.8083696 -4.8133554 8.586451 2.8574123 -0.3827221 -0.5681928 -1.8571527 -10.601008 -10.364407 14.011206 17.034307 3.6002612 -0.5397012 2.6273446 -2.8064392 12.191639 13.898094 3.63867 3.5698123 2.4681253 0.13810344 1.0238351 12.325312 -10.120394 7.7296686 16.306808 -3.626653 -5.7574353 -6.4264846 -9.619005 10.737925 -25.089977 -9.636469 -8.607327 2.49912 -1.6917648 2.3036397 -0.32146588 13.494134 -9.692481 -6.66814 0.00012618303 1.9326128 22.007013 -3.3073335 -5.5397854 -4.6464157 5.259282 -1.1168004 0.7210153 -5.994139 14.125986 -0.50647193 2.238295 -10.687886 -5.9431477 2.1535907 16.62504 7.4183607 4.310822 2.6355507 -2.4842246 6.6131325 6.545248 -24.13789 -8.046422 -3.305696 -2.6765258 -11.395437 -4.97088 -4.546183 8.99056 -3.7921994 9.372061 -0.56403226 12.862988 -8.209478 -1.6129714 3.5845861 12.01678 -1.7950525 22.94054 10.4757395 -5.6173863 -15.296091 3.5053976 0.070145115 -0.4107018 -7.521465 -9.18396 0.25306663 16.894102 -8.606338 0.3325923 -6.2179527 12.085677 -2.6769187 17.906912 -3.4920905 18.207144 -6.838494 3.0435388 -21.5338 0.033261172 7.6057706 9.192453 9.161879	2-hydroxytetradecanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxytetradecanoic acid. It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a 2-hydroxytetradecanoyl-CoA(4-).
66000	-1.7466674 6.9983807 -4.9255652 -3.0326014 2.557686 -8.813085 -7.898087 5.4977217 -6.062242 5.1088076 4.076801 -10.063095 0.11995455 4.7310505 2.015184 -3.077603 2.2600017 1.3147423 -11.724899 4.730137 -5.5134554 -2.419836 -2.8441513 -9.259496 0.20966731 2.019461 -0.38007388 8.694602 -4.5194926 -6.6492586 -1.9288948 -1.0885786 3.769726 5.689492 1.6550292 4.127571 -1.1723598 3.6297455 -0.26934153 1.3886942 -4.367576 4.6652627 0.12144056 -3.70262 -4.6883955 -3.5743454 6.286894 -1.8493046 -2.1166725 5.6579623 6.2983837 -0.13721068 4.149985 3.7086258 -0.8336639 -1.6342905 -3.4510784 -6.189007 -5.2241783 -1.2870425 0.6535412 -0.04178765 -1.260882 2.5139885 -2.4722767 1.9883649 1.953036 2.1528788 -0.07747511 2.3517413 1.5663583 4.4787397 -3.9999063 1.270808 -1.094834 -3.4572186 -6.927911 6.998971 6.2188334 8.80514 1.720938 -6.4812217 -0.012837648 2.538548 -0.22770333 -2.2030904 1.7175364 -0.27537823 8.756001 -3.9769323 -2.2791026 -6.367632 0.18754472 1.8545889 -0.21200861 1.2573441 0.2032137 -3.7832122 -5.8331237 -0.33488634 -2.83269 -3.4169843 -8.039474 -2.9536374 7.6138372 1.3771853 -0.017090723 -6.5053234 0.014507987 7.7069435 -4.2545123 -4.6346626 -6.4226875 -2.3491087 8.982006 -4.28365 7.040709 1.9871581 0.7815367 7.301473 2.1084208 -2.8339546 -7.4175377 -1.6396232 8.166316 -8.924537 9.444308 7.515575 -0.24236204 3.5813706 8.612324 -1.2695966 -6.912408 5.105329 7.6836057 3.0535316 -1.7311057 -2.3665507 4.2879596 6.2468987 -1.8426565 -2.3449466 0.96643907 5.6015544 12.035518 -6.4150815 -2.8962102 5.528666 -7.961048 2.869475 9.822044 -3.3866136 -11.97748 0.015523028 -2.3993502 0.03656714 8.168299 2.3644478 4.5419025 -8.541206 -5.200869 -1.3978636 -5.9106464 -3.3321366 7.257887 -5.0848193 13.114068 6.6866074 -6.0021873 -4.0737553 -1.2335006 0.03786238 7.984798 -2.073068 2.9877224 -4.1884966 5.4268217 2.5102851 -5.8106904 -0.36532363 7.406537 -0.79242426 -7.0470753 -3.1711838 6.2222824 0.011958603 -5.910708 1.5597321 0.35414734 0.74674904 10.416201 -0.13485262 0.1256121 -1.3502626 -7.6878786 0.46232635 4.538586 2.714068 0.2304627 -0.35647658 -1.7140858 -10.81037 1.2606153 5.3868413 1.9974213 2.0415373 0.49105072 -1.6891806 5.52117 3.784742 -0.8640832 8.156455 3.2992523 -0.6333859 8.276629 3.3399792 -3.3192632 1.1898608 -0.701391 -3.8850777 4.0525327 -10.256555 -9.233311 -2.320715 -10.559961 0.16141653 4.300125 -3.0974498 -0.46769166 -2.2201142 0.49089858 8.206974 -0.27658996 -2.9323144 -3.5765042 2.029883 2.157624 0.08862509 0.30184546 -1.8868123 1.4528472 -5.1901507 -4.4635496 1.7211299 -2.4936082 -6.183931 5.3800197 -0.14120649 -4.037733 3.1254075 6.538913 5.1827865 2.1672208 1.4889153 -4.5446877 3.5494463 5.6439147 -7.8146973 -0.5021145 -7.9909573 -2.0048718 -5.4218817 -7.431695 3.0596545 -7.179894 -0.97523516 -0.8346191 1.3417108 2.6594126 3.5760093 -0.19189492 -1.2807069 1.5802071 6.474954 11.362091 -3.7351737 2.0073354 2.945011 -0.9561119 -1.0256573 -7.6245565 -9.745027 -3.0780997 4.81243 3.883002 -6.001559 2.383808 -0.5406422 7.935643 -1.0704288 1.9679549 -2.0300965 9.182484 -2.9668248 2.2972298 -6.4155354 3.2573025 0.09625101 2.4188993 7.8085365	Fradafiban is a pyrrolidinone that is pyrrolidin-2-one which is substituted at positions 3 and 5 by carboxymethyl and hydroxymethyl groups, respectively, and in which the hydrogen of the resulting alcoholic hydroxy group is replaced by a 4'-carbamimidoylbiphenyl-4-yl group (the S,S-diastereoisomer). A figrinogen receptor antagonist. It has a role as a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a monocarboxylic acid, a carboxamidine and a member of pyrrolidin-2-ones.
3081383	4.7890162 20.753021 3.2699065 -6.1054344 6.1616054 -25.339756 -1.9751154 15.504556 6.3367114 12.690515 13.422833 -13.911525 -1.4326192 8.588157 5.5878 -8.65287 8.686508 -1.2851174 -33.516663 15.180316 -19.251429 -18.257969 -19.497486 -16.17934 -16.005865 6.8446493 4.6880155 17.343239 -7.3814464 -14.802516 -1.0497713 -0.1360844 4.892968 17.049187 18.404337 8.119627 4.188052 19.25505 1.0025394 4.209826 -13.295659 2.45379 -4.7746773 -8.085901 -20.527819 0.14816621 7.3114395 0.7875438 -2.784329 10.503988 19.903137 -0.37180206 12.094837 12.2778635 18.479502 -4.239751 2.5480087 -0.77719927 -8.001541 -13.398258 4.9936275 -12.573493 12.120345 16.694366 -6.8517 -0.9658101 6.4193125 2.1573024 5.995874 4.3708854 1.5949757 9.418886 -21.304302 8.894997 -0.9172666 1.6164029 -18.608355 9.00266 5.537506 6.8978353 -8.342325 -10.955422 -1.3535426 9.184143 2.312331 -3.0250218 11.401114 7.598543 15.705026 -10.34149 -5.0956545 -1.478198 7.5265603 5.134918 -5.911974 -0.5590778 14.766604 -3.274593 5.186397 2.2743807 10.019511 8.301985 -12.664615 -2.9107866 -1.225117 -2.5175302 0.6079622 -0.30609342 7.2857513 21.763165 -17.452318 -4.33003 -12.275723 -2.7231164 13.03826 -3.1022243 -2.0648544 2.4232285 12.173769 13.832228 16.378195 -1.0885234 -25.7264 -0.907531 10.823447 -20.886003 28.769335 15.020657 -4.446146 20.424408 13.086686 1.4476867 -18.211056 19.213722 27.545425 0.5285683 7.396884 0.5592734 29.204676 16.81211 -1.550423 -5.375479 4.769819 17.636557 28.209827 -24.03465 -7.8994503 26.323902 -24.429033 4.8661504 16.740246 -0.10315642 -24.954996 4.2900043 -7.5571895 6.166572 21.55018 21.50612 25.163635 -12.550024 -16.29141 1.1180999 -22.471176 -9.845998 8.153186 -12.285858 32.021793 12.024473 -16.316744 -2.0895207 7.010991 11.410464 13.375112 -6.3035393 1.426607 -6.3683295 25.854797 10.183877 -2.6923304 -4.092186 2.5567155 -3.9547155 -7.946398 -0.88227355 16.554462 2.444364 -2.7339237 -4.3106565 2.5124254 -1.2484672 17.328167 12.01767 4.188373 -5.57457 -5.674992 7.871335 3.872139 -2.5405722 -2.390406 -2.7861888 -9.443456 -10.361864 12.66971 17.187256 2.1474142 2.8885055 2.9248874 -3.0677097 12.383182 13.79819 5.154043 5.545728 0.17347099 2.7357817 3.0530756 11.768092 -7.41894 7.7258196 13.991512 -1.149679 -3.7912033 -7.820661 -9.246219 9.703833 -17.149992 -10.057668 -5.8950815 3.758926 0.83743054 -1.877793 -0.10824447 12.279898 -8.309544 -5.7739706 -1.0986426 2.6174407 18.519485 -3.5184975 -4.2452765 -5.369742 6.124674 0.4600812 -2.435202 -4.7296724 12.162368 -4.066923 1.4528195 -9.000783 -4.3723226 -1.7316759 15.698854 7.996854 4.1344404 0.91941977 -2.6747963 8.169334 5.7488647 -20.835003 -5.653863 -3.5426593 -3.0465176 -10.937918 -4.4554677 -2.3097167 5.768608 -3.7770174 9.262578 2.1400137 8.974429 -7.7571063 -0.95497024 6.9468284 14.469615 -1.29993 22.373661 6.689862 -4.4498954 -13.61278 -1.401614 1.9319661 0.5025623 -5.6410966 -6.6273837 -0.0062754005 12.601265 -10.797332 -0.19143169 -6.4726315 10.296017 -5.6251516 15.8348675 -5.4659886 15.876662 -6.0179496 2.1898608 -18.266201 -1.9535089 7.9872017 8.610738 8.163287	Glutaryl-CoA is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of glutaric acid. It has a role as a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a glutaryl-CoA(5-).
86289360	7.0583715 7.945193 -3.7029667 -1.8987036 -2.627574 0.5769895 -7.499635 1.1372207 -5.8100095 2.894195 5.2566795 -6.016934 -2.1240723 10.784422 -0.3271085 3.03959 10.13489 2.4227905 -3.198746 5.635447 -5.9330626 1.1685433 -5.950829 -4.105387 -2.4659536 2.2643614 0.2801181 10.815105 -1.1739234 -0.084783375 1.9981111 2.4688385 3.0785685 5.658937 5.1877303 -2.7077606 1.3791338 0.3444035 -2.0954063 -2.18609 -5.689154 2.2023323 6.998 -1.3906491 1.0730261 -0.7809818 6.029506 -4.693676 -2.0387952 1.4435924 3.491365 -1.4234095 0.42862877 0.25080645 -2.4151335 4.232582 -1.8608859 0.8765849 -5.6819515 -0.6228889 2.778833 -2.1528323 -2.5260084 5.910617 -0.15292674 -0.03287225 -1.4010278 3.8027508 1.5354872 -1.8809125 -1.8008639 3.4137087 0.13751456 -4.1056886 3.0309238 -4.2846866 -0.88048816 11.95493 8.3900585 5.4749384 -2.4167492 -5.34036 -0.5425999 5.64695 3.7029188 -5.580866 2.0430362 -4.7966056 13.832871 -6.83048 1.2309091 -5.819744 -4.0908484 1.7248352 -3.6138978 8.271266 -4.7434473 -1.7067603 -4.6712313 1.1131074 0.5319577 -10.855837 -8.964567 -1.468367 7.737632 1.7038653 -3.8418784 -4.6983023 -3.494892 5.2798815 -2.802338 -0.6766485 2.4563828 0.4079163 10.493947 -8.663159 1.1277063 -0.9049201 5.290703 7.1877003 -0.61443466 0.6464645 -6.3663716 -0.9740381 8.591582 -7.624424 8.321116 4.1661253 0.19148836 6.6840243 3.844946 2.263449 -12.809069 5.317073 11.0615 2.79445 3.408264 -0.92597055 1.717638 7.2854257 -2.054468 -1.6939602 2.162321 6.9757257 2.1708088 -0.99378 -4.6910815 7.660013 -4.1447396 3.6557374 0.5087197 0.4059544 -7.5232987 0.2706355 -1.7533009 -3.328185 5.250832 1.4044764 1.626069 -6.6185136 -3.500437 -1.3071707 -9.865435 -4.327176 -3.6106842 -7.0005674 8.439089 3.1517916 0.019627437 -4.7203703 -7.2048244 -1.8896371 6.073665 -3.1289346 -0.12150723 -0.9169276 -4.22794 3.4735942 -3.3291032 4.570354 5.012188 0.44344193 -4.8651323 0.1481551 6.22009 -3.2854574 1.3212574 0.08949698 -1.8250265 2.1645484 7.8968606 1.47035 5.154677 -3.7435412 -6.380666 0.6119651 1.8730351 -2.7660906 -1.4636089 1.6544179 8.113018 -4.064676 2.8487978 3.2695482 4.168445 6.356477 0.8824867 -0.50810456 0.8084903 7.2425966 1.4130543 2.4189143 -0.20111272 0.7576393 7.544443 1.5807011 1.9485459 -5.148308 -4.847653 1.2008786 7.9154153 -8.974138 -4.198761 -6.8367734 -2.1195507 -4.070136 1.704057 -5.66533 -0.98034203 -0.26075885 -3.349886 -0.4081362 5.135879 -0.09853749 -0.58401334 3.3956463 -1.5678962 3.33997 3.0703075 -3.422606 -1.3138356 -9.842833 -7.9631314 2.085783 -6.1225843 -1.3575851 4.194541 4.762201 -3.093881 0.49065474 5.403089 4.9095883 6.0700164 1.644735 -4.892579 4.989897 5.943441 -7.3721213 0.82978797 -6.906027 -6.758657 0.6589757 -6.0874486 3.4764092 -11.009167 -2.5409172 -2.6470554 -2.548589 5.1317096 6.78558 0.746727 -1.1879654 -1.9085047 7.046591 9.653049 -7.138068 -2.0629861 -1.3367653 -5.1716995 -5.193854 -10.615801 -8.142238 -6.1047616 3.486896 0.97467285 -8.570518 -2.174125 -3.6176202 5.627176 0.38457847 -0.41434658 -2.4243708 9.160657 -0.56686294 0.55438566 -7.221302 2.1485076 -3.0910625 -2.0105634 5.7666664	(R)-tetrindole hydrochloride is a hydrochloride prepared from equimolar amounts of (R)-tetrindole and hydrochloric acid. It contains a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole hydrochloride.
3667129	0.18482849 3.4795752 0.6738243 -2.1407812 -3.1956213 -5.7706532 -0.74799424 1.1164974 -0.79708904 0.5598872 2.994847 -3.5787206 -0.043204002 -0.2331496 -1.1708555 -0.48110676 -1.3815379 -0.39554927 -4.9778905 2.362081 -3.9899282 -4.5409327 -1.5683405 -3.4104383 -2.2320619 1.1410952 1.613099 1.5846599 -1.2884164 -3.115416 -1.0374143 -3.0150864 0.1131402 2.3959885 1.9126923 3.0036807 -0.78098506 2.1831198 -0.6622313 5.095599 -2.7896717 0.14302117 -0.57247776 -0.39446595 -1.9935483 1.5356499 0.2838692 0.82576895 -2.6088257 2.1504364 3.9173129 1.2008762 0.19169515 1.9675936 3.0028853 0.71188813 1.0032182 1.2521281 -0.34156218 -0.2911554 -0.22398913 -2.286926 1.3672867 2.3612063 -1.8767191 1.4310116 2.8665342 0.70413446 -0.08765663 0.38122964 2.0632465 3.2788553 -2.4632556 -0.67643714 -2.552333 -1.3708315 -2.6154149 -0.4833168 -0.17048621 2.5396814 -2.6575344 -3.3459156 -0.5971136 1.121955 1.0999513 -3.2613447 -0.4884283 3.383222 1.8594745 1.0977788 -0.42367005 -1.3602839 -0.8569029 2.2674146 -0.642401 2.6305556 0.88053095 -0.7196068 -2.8498662 -0.11834972 2.3717074 -0.6911767 -2.7733858 -3.1489048 -0.35480207 -2.0364954 -2.9327738 1.3344972 -0.64209247 0.7842162 -0.715599 -2.8059528 -1.3739324 0.301822 1.6538397 -0.6108612 0.10064894 1.4777235 1.8671584 1.5508541 1.2980337 -0.052126583 -2.9090493 -1.6472263 0.2934307 -1.3499405 3.3216164 4.887967 -1.2537609 -0.30400434 2.5370364 1.3011584 -3.3856196 1.4224945 3.5313725 0.08559397 -0.34575212 -0.7782143 5.7944818 -0.6763355 -0.97525823 -0.14494728 -0.22379631 3.189828 4.8910046 -4.726853 -0.72538334 1.4324497 0.7521826 0.4638169 0.01429829 0.22718689 -3.8021839 -0.27848792 1.8096025 1.2041479 4.183399 1.3403721 1.8687388 -0.20771097 -3.5289035 1.1555561 0.09108424 -2.5428636 0.32079 -2.8223162 5.0239162 0.7213842 -1.8707551 0.80499685 -0.7070832 2.6551588 1.4932277 -0.24644001 -0.9422101 0.019923463 5.281944 4.087224 -1.6770365 -4.447506 1.5656313 -1.2720151 -4.541163 1.4993051 1.039693 -0.0039402246 -1.8499198 0.10565466 2.0872982 1.6012231 3.0855057 3.887686 1.9514215 -1.3818592 -0.93369156 1.2917513 2.2133398 1.037333 -0.59056795 -1.869856 -2.315588 1.0715923 1.4583098 1.9777031 0.7546433 -0.8374147 1.4778711 0.8157621 2.7602649 1.7789317 1.8842093 -0.85587746 -0.44626993 1.0451047 2.1070974 0.9837041 -3.5041673 -1.0796475 2.490907 -0.30668962 -0.63153076 1.2349162 -1.4000819 2.1955497 -4.5802474 -0.6092812 -1.1673005 1.9538063 -2.5728016 1.9522064 0.81156516 2.7791812 -2.0772557 -0.18807009 1.6813314 -1.7635695 1.1150725 -1.0243673 -1.5036644 -1.0827202 0.4884555 0.12220437 -0.21181266 -0.13927774 2.8415792 -1.775281 -1.2791318 0.37698165 -1.7053802 0.51821136 3.4743998 1.8256767 -1.5955038 2.7802289 -1.2396424 -0.26535374 2.1375346 -1.8339103 0.9584953 1.243046 1.1831163 -2.8022304 0.06338987 -0.7943196 -0.94015455 1.170845 2.1684299 -0.08256507 3.0247996 -3.097998 0.791954 0.3012092 0.34033483 2.8551738 4.238491 2.1433058 0.40415448 -2.0970109 -1.7253107 -0.7833351 -1.5430588 -0.14787447 -0.27843225 0.48042268 3.7745543 -0.8545519 -0.27379087 0.4542886 2.0314255 0.72741795 4.8848586 -1.1267601 3.2970722 -3.8509216 -1.5334228 -3.455158 -1.8311591 -0.057411805 4.1626673 1.202457	3-carboxy-2,3-dihydroxypropanoate is a tartaric acid anion that is the conjugate base of 2,3-dihydroxybutanedioic acid. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a conjugate base of a 2,3-dihydroxybutanedioic acid. It is a conjugate acid of a 2,3-dihydroxybutanedioate.
25203115	-2.7924807 2.2623196 -2.292089 -3.024933 0.6694926 -11.542896 -5.7658114 4.719183 1.2818776 1.6766516 10.222046 -10.641737 -1.5169939 13.382222 9.128287 -2.725326 4.589539 -1.1559334 -14.763514 6.5106707 -7.07947 -8.056478 -0.29023463 -6.935299 1.8762237 -1.7320478 -0.8101361 8.322718 -5.8463707 -2.1087058 -2.7203453 -1.7066568 4.440704 4.8181543 1.191534 5.4215183 -0.86416996 3.639063 1.0088198 -2.6384451 -0.7822935 0.8798153 -0.9428531 -6.070253 2.434577 -0.9472916 10.494653 -5.275084 0.6813983 9.461037 7.1241846 0.473783 4.5661306 6.9112296 -2.342206 3.2567208 -9.052114 -4.5800343 -4.332073 -1.8203464 -2.315629 -2.7729454 -3.2774642 -1.0107989 -2.5653012 0.07039628 2.5127017 3.2773702 -1.1668081 5.1749697 5.467418 -3.377173 -0.4315277 0.31605917 -4.793141 -6.817825 -9.315829 13.449105 11.167484 9.714699 1.9497513 -6.8091464 -0.7965911 -0.37274364 1.1088845 -0.9772707 -2.428846 -0.19505991 11.457912 -3.8974 -1.5021003 -7.0902205 -2.896359 -0.3660525 1.5201842 1.2954597 5.6058106 -1.5413152 -6.1553025 2.607877 -1.9433382 -7.8262205 -9.925886 -1.53138 5.805914 1.099367 -0.5660143 -5.669413 3.930156 -2.1881943 -9.051812 -0.55396116 -1.6122605 -0.93166065 9.323247 -3.5439634 1.1595932 -2.6654963 3.0473623 11.452875 7.597295 -0.17086872 -7.8516827 -6.1169977 9.628003 -7.0556507 6.6573634 5.3756075 -5.0068626 2.082529 3.6339958 0.43883845 -7.872295 1.2997165 11.410394 6.879616 0.9177835 -6.817873 4.5822477 9.343413 -4.968132 -2.5855815 -3.5626502 5.749139 13.805516 -6.1400394 -1.9989426 2.2901692 -5.2361026 -0.8930859 10.567167 -4.3080907 -13.554445 0.45735618 -4.203128 3.508184 7.1988306 0.5979472 -0.49669996 -7.2734537 -2.8009205 0.9731558 -3.0453117 -2.0371773 11.707676 -5.0256457 11.87282 3.9228508 -3.6386156 -4.853458 2.4424095 3.5629556 8.301852 -3.9946036 0.8872297 -0.43249494 6.965386 2.6577897 -2.7863412 3.1530514 3.8794196 0.2905702 -10.887789 -3.8582292 2.879263 -1.5606805 -5.8241653 5.0711203 0.4256708 1.9299335 7.081824 1.1721455 1.8605771 3.0879314 -9.088957 -2.7445548 5.5936227 -2.188984 -3.7423015 -3.567937 -0.657339 -12.074028 4.2225747 5.1662807 -0.68318963 0.5449638 -1.602338 -2.1068993 5.624496 4.2394724 -4.822132 6.411504 -0.98729 0.4226206 5.130926 0.58516157 -0.9824386 3.8512828 -2.9359376 -4.225867 -0.14401849 -8.88688 -7.5087075 -1.7322379 -5.837989 -3.4202724 9.93242 -2.7134113 3.5456283 -6.1112356 3.7692704 11.822805 4.0252523 -1.1382514 -4.7408175 -1.8553147 -1.3715208 0.9777526 -1.1301745 -3.304717 2.0096498 -7.9285607 -5.9142904 -0.50961924 2.7345023 -1.5202978 6.7581906 -1.0341022 -3.1919956 1.3819348 0.3126264 7.047741 4.9578285 0.6803589 -6.3871145 -1.5199296 3.2191265 -7.8380566 2.8422794 -7.8844504 1.1386667 -6.88012 -3.6671565 5.9414015 -8.417233 -1.3179722 -1.240843 2.221304 0.6956717 7.181679 5.7282066 -3.5380623 0.09147416 15.532432 12.885695 -1.0990466 6.6628213 4.2554426 4.213726 -2.5957563 -10.85794 -8.406234 -6.994087 8.18377 9.268161 -8.255666 5.2604437 -0.25453666 10.131868 3.6620486 3.7627037 0.07147384 8.770851 -2.761583 3.2390442 -5.0899625 2.101315 -1.9951737 4.7268667 4.4265547	Quercetin 3-sulfate(2-) is a flavonoid oxoanion arising from deprotonation of the 7-hydroxy and sufo groups of quercetin 3-sulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3-sulfate.
16738688	-1.3321222 6.6355658 3.535995 -4.8246646 -5.022017 -10.914438 -0.88527715 0.4675237 1.9913267 3.3730712 3.7064097 -2.8934784 -4.061367 -0.34246188 -0.119066715 0.5815588 3.1324072 -2.5917509 -11.831793 6.3108473 -5.384915 -12.526016 -6.870703 -4.1109734 -3.0091252 3.2109778 4.219599 4.9363966 -1.0166728 -6.427396 1.2881188 -6.827314 -0.5057305 6.1211543 7.816073 3.9229407 -3.4957361 6.888781 -1.8881129 3.4817371 -6.648421 2.1424863 2.9838579 -0.730587 -3.1917233 1.2385794 -0.30013382 4.896713 -4.7623715 8.636362 6.490796 -0.6989339 4.6478853 2.446685 4.9431844 2.5818195 0.76406616 8.078045 -1.7751876 -2.4344487 4.7043195 -5.069151 3.1482913 7.0004506 -3.9197266 -1.1669091 5.895126 1.8576851 -0.31618017 -2.3990397 0.51332456 4.255107 -7.152585 -0.24498953 -0.89320815 -1.8093224 -5.30026 4.686234 0.96353686 2.6338487 -6.7077594 -6.0895133 -2.0441186 3.0018632 4.850279 -4.610343 4.385495 2.8775399 7.1881785 0.11069699 0.9303918 -1.2658089 -1.1384165 3.7704537 -1.3536733 5.128645 3.249044 0.9807059 -4.194963 -1.6629995 6.1632113 -1.3578241 -8.094058 -4.1367764 4.1280646 -1.1842397 -4.575595 2.6513286 -0.49743468 5.079998 -4.062697 -1.1557767 0.063182466 -0.5190794 9.724226 -4.346574 -3.3332171 3.2365572 4.5702915 4.145203 2.0852888 1.6116261 -7.194268 -1.1774206 4.5166698 -6.416754 6.490367 8.879611 -4.7794924 4.9188347 1.1577913 5.0469966 -10.700129 7.5938373 11.933643 -0.33744812 1.1075666 -1.0565653 14.284605 4.891907 -2.3295233 -1.5228693 0.28646687 5.0387144 9.706121 -9.18802 -4.1346626 8.3985615 -3.4853687 0.55119807 0.7547392 3.4801104 -7.809888 2.0408723 2.7661908 2.2991016 10.661772 6.2707095 8.777287 -3.4611726 -9.515675 -1.4897344 -5.500676 -2.437126 0.90668 -3.322033 13.718802 2.442028 -7.4009013 1.183855 1.8971376 5.467995 5.0457096 -2.4651535 -3.241691 0.743613 11.101776 10.79878 -2.901328 -3.4706097 -3.3851874 -2.161549 -8.079433 4.844098 1.7598748 -0.19973348 -0.062934175 0.006882027 3.4798346 2.1046278 6.239219 5.523755 2.3176432 0.07516626 0.34920502 4.5003347 6.563751 2.6271799 1.4930537 -0.10472223 -0.94923323 1.2072586 4.3113008 7.314707 3.2109997 -1.1739707 2.8156924 -0.44169933 2.3021383 4.3660955 4.824411 -1.2692308 -2.5728009 -0.98435056 1.451112 2.9433975 -4.4584665 -1.2851502 4.513166 -0.45927978 0.8545028 1.5053594 -2.3500352 6.830292 -7.4226737 -3.222298 -3.3619347 5.4313774 -2.7170348 4.1369696 0.4350816 1.2738355 -1.5467255 0.20781294 1.8008708 -2.1987484 3.57456 0.637843 -7.3398705 -5.935748 1.0344868 -0.11100027 -2.52438 -1.6294931 6.2937665 -1.5688747 -2.1232421 -0.6138766 -3.5460162 0.12564002 7.00757 1.9725665 -2.6692867 4.588048 1.4682796 0.73332417 3.0252185 -4.4895725 -1.3998327 1.3349799 -2.3333998 -5.012463 1.2256435 0.06765878 1.0538235 -1.4202082 4.227807 1.5993577 7.1353617 -4.9288125 1.8039424 1.5448818 -2.3958583 1.9835459 8.506511 7.5760713 -1.7577935 -3.8602934 0.16007987 2.2751057 -2.4271355 1.3301537 1.3271266 0.8361802 6.406558 -4.416204 -4.7619576 0.97919375 6.8959723 1.9612089 7.523809 -6.8638325 12.069801 -4.1446576 -1.7218847 -12.009413 -1.6494869 -1.9706678 6.9713793 4.888531	N-glycoloylneuraminate is a member of N-acylneuraminates. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a N-glycoloylneuraminic acid.
49791983	2.659907 4.058468 0.73377615 -7.3783007 -0.9507805 -9.114971 -3.8818576 4.9319224 -4.885826 5.6932354 4.980425 -8.560303 0.8625895 -4.498368 -2.7670348 -7.2212644 -3.67764 -1.0289913 -6.089785 1.3211566 -7.531609 -5.2686644 -7.093029 -6.6842017 -2.5763805 5.428448 2.178417 3.9915547 -3.3420622 -7.2167835 -2.4580429 -6.445301 -0.6719124 4.8874 5.056882 0.03742683 -2.9957838 5.888406 0.4934914 9.513439 -5.862348 -4.8553357 -0.6239964 -0.010508314 -7.228946 1.0828665 -1.4001207 1.0019553 -5.9271007 4.0229053 7.0504723 -0.19425464 3.7344375 4.530442 5.9004407 -0.65425813 3.1605563 -1.4819621 -4.43899 -1.2586734 1.6715454 -3.778432 2.7365835 2.9707181 -1.7296023 4.8764706 3.819658 0.13048756 1.3638784 -0.020913828 3.4935248 4.550709 -8.233724 -1.5598079 -6.3082476 -1.500675 -1.9976387 -2.0039153 -0.8348722 6.0590215 -5.591183 -5.0359683 -4.7770395 4.3226814 2.1665692 -3.983833 0.78280354 5.863116 2.1176937 3.9097364 -1.7748187 2.5625947 -2.3740165 0.90266573 -3.8056064 2.109231 0.48607782 -2.1558924 -2.1461265 0.9274865 5.324094 0.90624034 -5.5800223 -3.768941 -3.2638805 -1.8030388 0.8579405 -2.3358579 0.1619331 3.8074381 -3.117828 -1.2777212 -4.403009 2.692311 5.99017 -1.5725172 5.4655495 -0.79112375 3.9154615 4.72604 7.517207 -2.479408 -4.100421 -0.008991912 -1.5720184 -6.085926 7.420954 8.536133 1.4156297 0.3193173 9.285056 -1.913514 -2.80174 3.9851413 3.5992515 -0.57541144 1.5027304 0.17091379 12.025408 -2.6457376 -1.4179256 -1.8327664 2.6230514 5.690233 6.115449 -7.492803 0.43901306 5.2089663 -3.872223 1.8369694 0.14644998 1.6620678 -6.1515217 -2.2488189 1.2248486 0.16871305 8.713757 3.9539852 5.3167763 0.66126317 -8.152845 2.1143649 -0.38260114 -7.681083 3.3859258 -7.3943458 5.7891164 3.8453753 -4.950909 1.5929679 -1.8810785 4.468698 0.079223104 1.4648758 0.8762476 -4.0664587 5.907438 5.63016 -4.6531157 -13.635237 6.0367584 -0.05982156 -3.5573149 0.14949852 3.8318617 -0.611109 -3.6562 1.3755351 5.490152 6.8609443 8.68977 10.6855545 -1.6519488 -0.02644588 -7.644113 1.7722358 2.8412564 3.1957934 1.8681797 -2.4441092 -7.021436 -2.5677216 3.591257 7.3313155 -2.1302955 -4.1135216 3.757874 4.821681 5.0122876 6.0784397 -2.602968 0.74929297 0.07480371 -2.9360206 3.197574 -0.008141413 -5.8665686 -1.6655357 4.1974483 0.7687647 1.1124709 -0.96830577 -4.8104196 3.641311 -10.40101 -0.6249774 -1.4745777 -1.5180787 -7.0336204 4.082637 -3.1945295 1.8295797 -6.7680006 -2.2116356 5.553007 1.5717647 8.360443 -3.0568194 2.032315 1.678085 4.228049 2.4139209 -1.3651309 -1.7533275 2.2050624 -4.1837626 -0.24036016 2.4134505 -2.5261536 1.9284036 6.520575 1.4057298 -1.6733615 7.2931747 -0.5635377 2.6661065 4.7713118 -6.7148833 0.94956976 -1.9668583 3.6605277 -4.4467697 1.2667226 -2.2147171 3.1815572 3.3158202 0.2445102 2.6679301 6.301137 -1.9211824 -4.2590637 1.3259137 6.3129144 4.7798605 4.8348975 -0.48099148 4.179064 -0.8011075 -2.7346725 -1.4897919 -1.5173156 -3.7228951 -3.3540094 -3.509699 8.041182 -1.711107 0.9424949 -1.1521099 1.9157939 -1.8110299 11.972892 1.2795639 3.615027 -4.6738663 -1.9935536 -7.202636 -0.8420063 1.1144174 6.9035754 3.2936642	D-nopalinate(1-) is conjugate base of D-nopaline in which the three carboxy groups are anionic and the secondary amino and guanidino groups are cationic; major species at pH 7.3. It is a conjugate base of a D-nopaline.
16760708	-4.3031774 8.664286 -1.126852 -13.733426 -0.6568486 -17.798357 -7.743205 4.944724 -7.895298 3.1812978 13.737038 -13.806731 0.8612938 6.4860897 0.8985059 -5.9451375 5.957492 -3.5426438 -19.306105 10.699934 -19.164593 -10.152319 0.2101762 -14.530396 -4.8491926 -0.78651786 8.012055 11.913713 -4.952116 -11.450409 -1.6032639 -5.1570663 4.6584682 13.496284 1.6663332 11.666362 6.948197 6.6895432 -0.3111334 11.146822 -5.2110376 2.2054908 -2.0152647 -7.9214044 -13.453642 -5.0777516 11.1575 -1.1666322 -2.3352551 12.741647 15.185279 8.161629 5.2417417 8.216863 5.079083 1.3510578 4.285689 -3.5984437 -4.9033103 -3.8490226 1.174521 -4.4032836 8.667381 3.469638 -9.720429 7.918705 10.627424 5.702578 1.9631897 3.41726 0.074470505 10.676664 -10.883801 1.3644155 -9.660551 -3.9353445 -11.1200695 4.275973 11.450069 13.287592 -5.8549895 -10.236117 -4.699257 6.9518075 9.508177 -8.511163 0.7949339 5.64888 16.684856 -0.9681974 -6.695546 -10.516365 -2.4768293 8.547307 0.34177697 4.321736 5.3587785 0.048611417 -14.132277 4.6108747 2.4868038 -3.3392344 -8.127588 -7.9977365 2.0774846 -2.6237676 -6.5279336 -2.2387524 0.71262836 11.2002945 -15.78382 -10.527533 -10.439311 0.7010367 5.140217 -7.977693 2.4599385 8.849503 3.1740398 12.815233 8.243857 -5.6292276 -10.314525 -5.4703093 13.618501 -16.450006 20.656355 22.097385 -2.4089372 7.5645 18.07452 1.3116802 -20.6592 13.160324 15.757606 2.6979065 -7.4951324 -8.138009 17.026812 5.6103396 -3.8484244 -5.793381 3.5674908 15.287105 22.127516 -23.861576 -4.0911407 8.321333 -15.340836 -0.7191683 9.332907 -9.007842 -16.67686 9.497706 -3.975049 -4.026833 11.992093 6.168879 8.7755 -12.5953245 -11.349463 -1.2488506 -7.73477 -11.613115 6.5769353 -12.006192 25.462917 6.78193 -10.774912 -4.945203 -5.2871523 8.707091 12.596323 1.4383469 5.0530653 -11.400698 22.32459 13.299647 -18.604473 -11.76504 18.04197 -2.6019857 -10.932943 4.932263 12.535995 4.093741 -13.545599 7.0213895 5.421978 9.710649 21.314596 6.600063 3.6830695 -11.66074 -6.0638633 -2.7613676 9.498226 2.6992116 -1.1733284 -1.2600837 -3.7849429 -12.064275 3.452919 9.780125 -4.3010635 0.00729712 5.7495556 1.2667428 13.0943 8.189 -0.055676267 6.9735007 2.4582398 2.6777294 9.643671 9.6570425 -13.30803 5.7399473 -1.2953432 -1.4113289 5.4670334 -5.006891 -15.337999 -3.4450452 -15.960842 1.7111487 5.050342 2.739587 -5.834049 2.5603483 5.5439773 17.796227 -6.846477 -8.153553 0.952068 5.4987087 1.3618276 3.6027207 -0.9084211 -0.7166275 7.435648 -1.0442674 -4.4504604 1.0079869 3.9803958 -6.275099 4.907492 1.3963089 -14.341361 4.0958104 12.125742 14.380428 7.565505 4.130879 -14.296288 0.32223314 13.899522 -6.4309 5.682992 -8.101933 1.0032243 -8.806368 -7.9857807 6.2552834 -8.622595 0.06235861 2.2506826 6.4782977 9.5584955 -1.119098 3.548109 -2.9633834 5.4051647 15.4395685 24.220028 -9.417415 2.4434052 8.597685 -3.3732834 -1.6298878 -18.909252 -2.848215 -7.7347503 14.769085 13.511394 -2.0733244 1.9605047 -1.9934448 9.510792 -1.0421743 17.055454 0.07366169 15.777232 -10.66891 -0.66236395 -16.03384 0.4937412 3.5624413 7.799638 7.159274	Ac-Tyr-Val-Ala-Asp-7-amino-4-trifluoromethylcoumarin is a tetrapeptide obtained by formal condensation of the C-terminal carboxy group of Ac-Tyr-Val-Ala-Asp with the amino group of 7-amino-4-trifluoromethylcoumarin. It has a role as a protease inhibitor. It is a tetrapeptide, a member of acetamides, a member of coumarins and an organofluorine compound. It derives from a 7-amino-4-(trifluoromethyl)coumarin.
24798711	5.6460996 21.403116 3.7620957 -6.793287 5.5501184 -26.175507 -3.0965788 15.155674 5.555168 13.417122 15.779024 -13.778585 0.20828694 9.088772 6.4173265 -8.709278 9.671306 -0.812587 -34.515827 15.971244 -18.696198 -18.05584 -19.222418 -17.02711 -17.132849 6.5535564 5.5296125 19.19858 -7.8852854 -15.299878 -1.0479707 0.18850154 4.354821 17.218447 20.703167 8.858515 5.003035 18.667673 1.4012327 3.8255417 -12.060891 2.061449 -5.4638944 -8.2657995 -19.908426 0.94520605 7.2341433 0.32820156 -3.150237 9.858413 20.50393 -0.14846316 11.983835 12.045618 17.990883 -4.6123953 1.5931621 0.08840512 -7.636716 -13.88181 4.955144 -11.782289 11.693679 17.188131 -6.968636 -0.32492593 6.67717 2.4393067 6.693549 2.6401672 2.5027127 9.095178 -22.050446 8.698727 -1.349721 2.3224494 -19.88065 9.956485 6.5551543 7.579325 -8.792845 -10.236812 -1.0337512 10.24831 2.3176801 -3.3367832 9.892674 6.743223 16.251404 -11.158346 -4.9119053 -1.9246328 8.257382 4.873508 -6.5658736 -1.2421818 14.390264 -3.5417602 4.6857347 2.3575912 10.392863 8.073331 -12.885038 -2.9150598 -0.7518465 -2.0057752 0.66039664 -0.7317726 7.4433866 21.550966 -17.747139 -4.7487097 -13.472289 -3.9685233 13.274954 -3.228028 -3.8812768 3.7258835 12.886484 14.6356125 17.414661 -1.7413716 -23.532253 -0.75216067 11.953854 -22.737411 29.56644 16.080688 -5.944102 21.215763 12.882439 0.6673032 -18.890627 19.49113 27.961885 -0.049769655 7.588484 -0.14686115 29.360153 17.96354 -0.87257165 -5.201387 5.1213655 17.460234 27.925875 -25.12273 -8.203405 26.771118 -24.62713 3.7486336 15.656996 -0.39725342 -25.08368 4.443074 -6.9498715 5.723612 20.032072 21.26941 25.610344 -13.313404 -16.558582 2.0080056 -21.560516 -9.818897 9.063778 -12.203684 31.667986 12.925324 -16.391996 -2.3290985 6.508481 12.1567955 13.086578 -5.6847124 1.224449 -6.048822 25.852455 9.767474 -2.2010362 -3.324998 2.3175266 -4.021529 -8.359526 -1.239674 16.389032 2.3157377 -3.162888 -4.7495055 2.066301 -1.579216 17.069147 12.058575 4.9602866 -5.7097692 -4.4397707 9.036307 5.4251003 -3.7609963 -1.8195145 -2.2062244 -8.447466 -9.615387 12.596871 16.640251 1.9392848 2.719963 3.1785076 -4.105225 12.985543 12.868088 4.5593376 6.127382 0.95795757 2.41818 3.6372986 11.079986 -6.2497725 6.9618006 13.545083 -1.2401898 -3.7861354 -6.56817 -9.797824 9.9030075 -17.148643 -9.054669 -6.478133 3.2166507 1.4811152 -1.6255394 0.29696047 12.842317 -7.486592 -5.8255534 -1.2443326 1.7983062 18.109404 -4.6801863 -5.209241 -6.599517 5.547186 0.39875194 -2.45729 -5.0722404 11.641612 -2.906121 0.56912875 -8.694293 -4.6353555 -0.31219274 15.870705 8.158741 4.402916 1.2743152 -2.5833175 7.5379095 6.715043 -20.97297 -5.5036554 -3.6616669 -2.9751718 -10.816017 -5.41685 -2.3106468 5.18252 -3.1451612 10.94649 2.938658 9.107681 -7.775367 -0.823486 6.347734 14.008355 -1.2487935 21.440699 7.3819594 -3.8604789 -12.450694 -0.9222177 1.8486586 -0.10124785 -4.227484 -7.173586 0.6540658 12.150201 -9.875687 -0.069654785 -6.9021115 10.252438 -4.587144 15.032575 -5.444369 15.245806 -6.21166 2.1592383 -17.119183 -2.2633815 8.366454 7.993151 7.6546206	2,3-didehydroadipoyl-CoA is a 2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the enoic carboxy group of hex-2-enedioic acid. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a 2-hexenedioic acid. It is a conjugate acid of a 2,3-didehydroadipoyl-CoA(5-).
86289791	2.683366 4.3266706 1.7531602 -6.365445 0.74464154 -9.114757 -2.6651225 4.442735 -1.0918322 4.8354263 4.9304137 -6.9760623 -1.3058033 0.9069639 0.69085145 -1.6719259 2.314534 3.094099 -15.893611 3.5099373 -5.8274794 -8.968283 -2.9024916 -13.466912 -6.2513957 7.462185 1.319941 12.115562 -4.495503 -5.661659 1.2317796 -3.8545976 0.27581838 7.489588 13.002635 5.7658243 -5.1333885 15.057287 -2.882457 5.066927 -5.632896 -6.11229 0.09075731 -0.8982984 -7.967337 -0.26133147 -2.0286407 2.8102455 -0.6587555 10.601109 7.687577 1.0801121 7.2831573 3.2520492 7.4549875 -5.250407 -1.080649 3.407319 0.56519777 -2.7516603 -0.46327153 -9.678357 0.07088899 13.4075365 3.0413396 -0.75871855 0.37102723 1.2800349 3.6475973 -6.550998 0.92505836 0.25009882 -7.662834 6.6818695 -1.2610935 -1.7125123 -7.26526 9.763597 2.230321 3.574201 -10.417234 -3.9583404 0.20600012 7.281191 3.5860753 -2.647692 2.6115346 1.5514522 12.668911 -6.6859846 1.499352 5.0314894 6.1471405 -0.5276999 -1.0875483 -2.8054512 2.4969556 -1.5273322 3.8498266 4.55782 7.5901365 2.6031637 -7.666642 -1.7123842 -2.8497906 7.2154846 -0.42682567 0.08981992 3.379714 9.840924 -6.506204 5.852679 -5.605955 -2.5088804 6.736315 -4.6933494 -3.1976752 6.090996 8.425376 10.528645 12.439488 3.6874242 -7.5516796 -2.250068 5.701231 -19.87189 10.958968 10.8579445 -5.406247 7.439248 8.397973 -6.350532 -9.026441 8.233445 12.0351305 -0.5350416 6.3653574 1.6308119 14.991972 5.1058817 -7.510593 1.5859313 0.63307506 5.0695868 14.348759 -15.005764 -8.486489 15.2624655 -10.944113 1.3772918 4.6508217 1.1803684 -7.5068417 2.8485239 -4.63926 5.221371 9.908194 11.381943 17.78049 -3.2162895 -14.604895 2.5287042 -6.564757 -5.7851315 6.8874254 0.74925774 12.491524 12.545599 -7.2929378 5.217842 5.821048 11.114205 0.36922956 0.3449551 -3.1056502 -0.6245142 15.4376955 7.4036493 -11.161373 -9.870107 -1.1298264 0.7889651 -8.548735 0.92836344 6.6292315 3.0549335 -2.4632177 -2.7794418 4.495186 6.97673 5.1187873 12.732293 -0.8391474 0.036106512 0.641238 4.852043 2.7321467 5.4443545 6.288407 3.1128616 -5.502076 0.16287473 5.2687693 7.0478435 3.2806253 -7.6257725 0.21119644 -1.3712059 -0.2425862 1.6014476 -2.5566082 -1.0450311 1.836155 -10.293275 0.2686162 1.312837 -4.9384737 -2.719516 7.0605354 -4.9992476 -3.1402268 5.4578853 -5.589237 6.429754 -16.149204 -0.10103163 -8.331338 1.3463489 -3.080115 7.1540995 0.95451444 2.5629258 -3.1579893 -2.7293437 -1.5764439 -0.028979778 12.748218 -0.18357399 -8.64745 -2.7052026 -2.8416986 -3.6601245 1.3753648 -1.6508403 4.96709 4.1363525 2.086996 -3.3966439 -4.061814 4.8337884 7.0892396 0.20641063 -2.7607677 4.09361 2.8430307 -0.4912584 6.846523 -11.352806 -7.596063 -2.9038913 -2.5033813 -6.2076526 -1.322994 -4.1839147 4.1302557 -1.5112683 4.5330434 -5.396463 8.597967 -3.1113927 -5.3199763 -2.9662662 1.7479419 1.676083 3.991955 13.357766 -4.0966773 -6.0740757 6.39074 -2.5686662 -5.4831505 -1.4225934 -1.2851392 -2.156703 7.4456444 -0.22265188 -1.1495548 -2.491451 9.140053 6.4430294 5.9866295 -1.4833332 9.7681875 -0.523283 3.4311206 -9.979643 4.6447387 -1.7226597 5.604967 6.287177	Oscr#31 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-18-hydroxyoctadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-18-hydroxyoctadec-2-enoic acid. It is a conjugate acid of an oscr#31(1-).
5366019	0.316746 3.6620827 -3.5547657 -16.05227 -8.030364 -4.0720387 -6.93676 6.986662 -7.225886 13.567956 11.051868 -8.943013 11.457152 5.1865892 6.560801 -12.042552 7.6611876 1.478194 -20.168972 -11.74566 2.4253047 -8.139035 -6.6869817 -16.625084 -6.2491336 -1.8002584 5.700312 28.128452 -8.636207 -11.231142 -2.497486 -1.1256393 4.3362565 3.4233227 16.265032 8.257283 -1.4453791 8.313204 1.164408 0.28251243 10.616131 -7.129755 0.20789152 -12.142231 -13.59936 6.1012115 -0.83422124 4.108101 -1.6478525 9.202181 11.3177395 -6.2163386 14.514497 14.778604 8.490549 -5.2745214 -5.6212916 -4.701142 -1.1505 -11.878764 8.624463 -11.015412 1.1380928 18.523481 -7.2464614 6.33121 4.739989 -6.535804 13.402362 -0.58071434 8.93964 6.804166 -18.315933 3.6971 -5.8902416 1.1450697 -10.378884 4.773646 7.207281 -8.966046 -10.560839 0.8988223 -5.0656853 8.171842 3.9792747 0.29395494 1.9530301 -4.7330446 11.664996 -4.151104 -1.9602561 6.390224 16.705526 2.0855157 0.5682667 -1.0409439 8.786291 1.2153622 5.851921 -2.770226 5.136554 -1.6917104 -12.369674 -7.222494 -8.537793 9.025515 -1.6433266 -2.2770896 10.114819 7.3476543 -5.5635414 5.2138624 -19.276676 -4.0195603 -5.9082766 -7.823807 -8.293482 7.087064 9.627854 21.411219 15.4364395 3.015893 17.083614 7.6346827 2.6919723 -26.03263 14.403806 15.477178 -3.3553448 14.790315 9.998029 -4.2211103 -15.530862 9.927295 15.136687 -3.8777068 -2.7529123 6.2341757 31.972681 15.499072 -13.5116 0.8309592 -1.5835629 12.046963 9.953488 -40.354206 -5.5546284 5.1749167 -24.198578 3.6958945 -10.764777 -1.2980033 -25.978922 12.110135 7.4757447 -4.0409784 9.932099 20.674494 28.353 -10.855829 -25.553017 7.067313 -3.3448186 -16.693535 5.1536098 -0.7120691 2.2272065 18.232864 -12.06627 5.2819963 6.96114 17.877958 -2.784766 7.3627043 -10.799915 -5.520721 19.826017 15.955453 -11.2681055 -10.908193 0.25967482 0.4887433 -13.747312 -1.3482985 15.058714 5.3195777 -8.847225 1.5641222 0.6043174 4.621194 1.0319705 22.395645 7.267147 -6.580848 2.8190477 3.188757 12.500037 1.6256994 5.235627 8.930489 -0.59214026 1.7628475 8.0890255 8.692894 -2.6640804 -5.4421515 4.9591594 -7.596311 4.829415 0.3304557 -11.53275 7.0500975 1.4588094 -17.2765 8.086977 -4.847892 5.3741803 -2.5464544 13.896812 -4.096397 0.29615778 17.33848 -12.645899 8.03623 -22.413132 11.725323 -6.733268 5.0981307 -1.0105385 5.5139494 2.7153633 3.4515111 -7.9374933 -10.976315 6.464094 2.646936 6.336 -9.605394 -8.740415 -14.386373 -3.594865 6.846695 0.30430993 -6.3987956 -4.5102515 7.3386154 -0.37046233 0.059028998 -7.0204296 16.196438 5.8874106 -1.349399 0.6866545 2.4303803 3.781506 -6.702419 10.13077 -10.392509 -6.227603 -5.4798117 -3.5702014 -19.427088 -8.258013 0.64575106 0.5082449 13.130144 7.6996794 6.462423 8.521394 -4.738076 -9.219195 -5.3451056 6.758325 7.387533 -0.2362937 13.372557 -1.2829666 3.0539515 7.9665565 -0.7764018 -20.11801 18.925688 -10.9788885 -3.958695 11.707198 -1.946374 -2.9217012 -2.7846217 19.302742 14.851866 14.746409 7.15476 9.891799 5.28224 -0.8961654 -11.198888 4.9889183 7.7198334 5.2602572 3.6590042	All-trans-octaprenol is an ultra long-chain primary fatty alcohol that is the all-trans-isomer of octaprenol. It is an ultra-long-chain primary fatty alcohol and a member of octaprenols.
72193812	9.678944 27.737585 5.9554706 -13.882446 7.590581 -30.195265 -8.128787 18.798405 -5.155578 20.202223 26.493462 -23.151802 2.621296 8.008662 6.377114 -11.656447 9.741024 7.6660566 -45.559334 15.284924 -22.283373 -19.80601 -17.15071 -30.156918 -21.196678 15.304268 5.9764585 30.597742 -13.76741 -19.794176 1.3169017 -6.5245547 -0.6739373 21.160814 32.987305 16.691416 0.5884334 33.33702 -2.141192 10.742891 -11.383423 -12.224989 -7.6343155 -9.379843 -30.579262 2.1476293 5.2296863 3.641522 -4.6179667 17.25162 29.55967 7.0308814 20.818254 17.728252 22.20813 -14.614749 2.515747 0.19191349 -6.642187 -18.482676 3.9031167 -26.181755 11.57062 33.047626 1.8478634 0.08221874 6.3433394 0.3388862 10.080617 -5.3992724 3.640967 3.8629918 -25.597744 14.897499 -2.5022745 7.2383776 -19.333124 19.596817 10.088643 8.923623 -16.005346 -8.68568 2.692553 21.557959 4.871002 -4.3739734 13.811128 7.333078 31.296207 -20.183132 -1.1354153 4.122791 17.2931 -0.2782624 -7.1292553 -2.329428 13.230823 -2.1923769 10.537199 11.276497 16.613607 13.372118 -18.715494 -3.5348346 -11.389342 5.4797783 1.5734862 3.4917881 13.358328 32.28967 -24.065266 0.6396402 -25.02841 -7.318329 13.494602 -2.0907328 -10.640556 10.784431 21.886557 25.752855 34.395382 2.1822126 -25.809212 0.17846403 20.187069 -43.401512 38.39295 31.462217 -8.68371 31.733955 27.325356 -9.732455 -22.615963 23.011282 36.23929 -6.3687983 12.822944 2.0014527 41.88876 18.090923 -8.418491 -4.852871 7.572274 22.287674 39.47628 -42.0297 -12.416652 39.265884 -34.379272 3.7806258 17.158447 -1.8829528 -34.390587 8.054035 -13.134468 9.829449 22.4827 32.88776 42.164585 -14.2263565 -26.450558 6.984427 -25.930288 -17.48215 20.486053 -8.238631 34.190468 24.437523 -19.410858 6.427539 8.512796 21.977495 11.008867 -3.4608474 -0.046320662 -4.2024007 40.397324 13.373079 -15.436012 -15.758119 1.974775 0.45618898 -12.236976 -1.5920267 25.408346 6.5720644 -5.885763 -5.8419375 10.556441 9.207996 17.55135 26.909483 1.5107658 -6.4864283 -2.5494075 13.873485 7.521018 3.5498536 5.3768053 1.3315363 -11.351115 -9.2541485 15.907975 16.148169 7.98408 -6.168251 3.0597053 -8.174399 14.202367 10.781639 -0.6761161 6.5705695 9.534762 -9.297763 3.3391316 7.85768 -8.337875 2.0072405 21.914877 -8.404318 -9.181208 2.8179522 -14.448329 13.273495 -39.814774 -4.4588532 -15.988641 0.13765678 -5.7585483 7.6175547 3.7724378 14.850036 -10.442843 -11.710558 2.2020772 1.7495455 31.90269 -5.6568847 -12.561548 -9.53418 2.8757324 -3.1917775 2.4741654 -8.689475 14.44422 5.1913414 0.1452851 -10.606346 -9.636038 13.758303 24.421524 8.6997595 3.7899916 4.5443163 1.2297192 1.6922685 15.589367 -27.235994 -16.795881 -8.700425 1.0960684 -16.009247 -7.594138 -8.416298 11.731393 -2.1539934 14.780898 -5.1676073 20.119602 -9.980792 -7.1240816 1.5299276 11.188693 0.17709391 20.23342 22.896769 -6.9783535 -14.490555 11.293678 -4.904535 -7.240572 -1.9073277 -12.761373 1.1842206 22.908829 -0.660674 1.9998983 -10.566495 17.546198 3.8853204 20.659786 -1.6581337 21.715998 -6.91336 7.896931 -22.628355 3.5314255 8.933114 8.936628 11.348721	(3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA(4-).
5282916	1.7653073 3.233149 0.55599225 -6.0868316 1.4744027 -5.004441 -1.322681 5.7492876 -4.9881268 2.7379313 4.174635 -8.91417 1.0323833 -3.1518676 -2.120687 -3.3438785 -2.1954181 4.2429104 -8.575939 -0.12848164 -5.7508082 -4.609907 0.20757627 -12.383828 -2.2838528 6.981659 0.91925913 6.5077577 -5.4193187 -4.589379 0.9384351 -4.3962116 -0.17958252 5.6256742 5.335109 5.926639 -5.0055747 12.150947 -2.3093762 7.7589173 -2.6992025 -7.771768 -0.53186315 -1.6630923 -8.942077 0.03421182 -2.657706 3.06805 -0.87543964 6.4667726 6.0698123 3.8164892 4.423448 5.4255176 4.5426216 -5.813697 1.7351698 -0.8028764 1.2916415 -2.6382856 -2.2056274 -10.233902 1.847854 11.498277 5.0473228 1.1933591 -0.24525015 -1.1331899 2.0150511 -1.4152703 0.21656196 -1.5599778 -3.994675 5.282936 -2.0698166 -0.01997678 -0.53501356 4.698071 1.0164062 1.330638 -6.780835 -2.0979095 0.75432754 6.221035 2.30194 -1.7629174 2.8043554 3.0997758 10.8855 -4.3704796 2.6105504 5.2683067 4.410527 -0.64736605 1.1452445 -0.20082182 0.7750222 -0.6683011 3.416864 6.93294 5.058614 4.5392547 -4.900603 -1.6131653 -7.1047597 4.5632 0.18382213 3.04752 2.6985724 7.722586 -4.2033696 4.6045637 -6.6417723 -1.1496986 1.0366611 -1.7017255 -0.74079883 4.14993 5.7418633 8.967082 9.559385 4.3117437 -7.256838 -1.1325941 2.6426632 -11.457998 6.192357 9.837815 0.5806892 4.1104755 10.624036 -5.3206697 -4.1712217 3.7759075 6.5421815 -2.050641 3.756519 2.5521197 12.853693 -1.6394781 -6.4745216 1.4623452 0.31772667 5.045703 10.5008955 -13.731641 -5.045895 8.930107 -6.364906 1.8436857 2.6168964 -0.7065326 -6.3246512 3.078753 -4.1611676 3.4925427 6.5637803 9.044382 12.134452 0.25291952 -8.459955 2.1116817 -4.89696 -6.7175994 6.2077436 0.9485705 6.4294653 7.972077 -4.020803 5.9407043 2.9829988 8.746185 -0.9464387 0.65943676 -2.5497398 -0.8888376 13.052355 5.609634 -12.032448 -12.960701 1.6999743 0.34348363 -5.5544047 1.8321683 7.1938667 4.5691757 -2.3749118 0.17213899 5.6089315 8.436739 2.8206015 11.417615 -2.541237 -1.3351916 -0.7033826 1.5990598 0.61592066 6.2992845 4.4875383 0.69859576 -6.5248694 -0.42120388 2.9539485 3.0422685 1.27369 -7.3432903 1.0356995 0.4402419 0.8997033 1.2528768 -2.6415906 -0.9458115 4.5753207 -7.619063 1.0113211 -0.894927 -7.802758 -1.9011425 8.058167 -3.9234965 -3.6531901 5.3717213 -4.7355766 4.622294 -16.525112 1.7115659 -5.1401696 1.0799685 -6.3711348 7.4614353 -0.10186775 2.3296952 -5.3303595 -3.6075857 0.7986258 -0.016246647 9.223635 0.59538525 -4.0615606 0.9771287 -1.4614955 -2.8260067 3.0877044 -1.5307732 3.502244 2.5015244 2.116182 -2.991184 -4.4268966 6.014326 5.726427 -0.6018989 -1.7673765 3.2409096 0.30921796 -2.7304099 5.3335195 -6.973297 -5.750464 -2.9642727 1.0141227 -5.4016905 -0.80673903 -4.1189675 4.347574 0.12361952 1.7043931 -6.350014 7.2296023 -3.327952 -4.0634255 -3.7360702 0.5881531 2.6842327 1.3463354 9.09199 -4.313093 -4.00208 5.984345 -4.170046 -5.4496555 -1.3718408 -2.2208848 -1.7320955 8.360687 2.9166398 1.3204513 -0.22218478 5.860164 5.1936917 7.8922224 1.2833154 5.691109 -1.0134418 1.9874332 -7.5304327 4.9728527 -1.0839343 4.8144813 4.741641	2-hydroxynonadecanoic acid is a 2-hydroxy fatty acid that is nonadecanoic acid substituted by a hydroxy group at position 2. It derives from a nonadecanoic acid.
25172131	3.0826583 11.972527 5.143957 -12.153708 2.3738291 -27.80469 -4.4604244 9.566621 0.8074649 10.58497 10.922746 -19.865786 -4.701988 1.7389215 3.3621666 -12.084551 0.9235289 1.6065018 -37.08221 9.318197 -15.086018 -18.213074 -8.324848 -27.537796 -13.917864 11.871091 3.603155 23.137981 -11.64612 -11.999535 2.0871372 -10.078558 -0.7243119 19.341425 26.516367 9.718043 -13.701723 33.134785 -2.039375 11.077238 -11.658461 -10.379205 -1.2149731 -1.6475246 -20.198957 -3.7183046 -4.94356 9.935414 -1.2092347 30.57769 18.98211 3.775172 18.723642 11.938779 19.260157 -10.407881 -3.4698057 4.348497 -2.6383512 -8.068065 -0.25433996 -25.556623 0.6375138 28.227291 2.7927651 3.1486657 2.4971662 0.49308574 7.7763224 -8.8385105 0.32250106 0.38209447 -15.835062 14.317602 -4.3439345 -5.820075 -19.444447 23.105625 2.101317 7.9240055 -18.360651 -7.893731 -2.7125423 16.56956 8.128984 -4.430071 10.220335 6.291485 28.77867 -12.613889 3.7201777 11.182668 7.426948 1.6742249 0.25963044 -7.4670553 13.099476 0.6892957 8.292881 10.20419 14.948006 7.335047 -21.073524 -0.74810076 -8.3384905 14.481108 1.3900827 0.5787287 7.1912484 19.412151 -15.466707 15.518793 -9.966086 -5.891732 13.161845 -8.617158 -5.187752 13.435057 18.669424 25.888247 27.954813 9.688529 -20.397135 -6.4170513 11.52165 -40.9694 27.697798 22.08904 -6.868596 16.672335 21.532276 -11.009229 -16.728853 23.088396 27.808754 0.1268706 14.160794 2.4907634 34.2226 10.444089 -20.814396 2.3747885 1.645145 10.524631 38.627193 -33.269306 -16.487562 30.738152 -23.383936 4.003007 12.175892 0.89685404 -17.345701 7.5106854 -7.8752384 11.546775 24.179178 26.406479 41.104473 -3.6657896 -32.484547 6.347288 -16.205 -12.574655 15.945947 0.365094 34.26221 23.488338 -19.948114 11.084025 14.974426 27.827312 3.2611272 2.0566072 -9.08918 -0.6368078 33.93741 21.829731 -23.598682 -25.561037 -5.866345 7.7011395 -17.440393 2.6613836 13.839854 5.5232806 -3.6398795 -4.4034085 13.224767 15.816596 9.851054 27.971832 -1.8448384 5.3408103 1.0305288 5.7681675 7.0370274 11.929055 10.463545 6.53444 -12.206525 -5.196209 12.6121025 19.798075 7.7191696 -13.626691 0.73073906 2.0167298 2.0711908 11.065866 -7.245728 -5.7390037 1.8150538 -21.033682 -2.9462702 5.409877 -13.522241 -4.043133 17.776087 -10.858139 -9.929192 9.39176 -11.712654 16.1264 -33.857132 -3.8902895 -16.799358 5.8470483 -5.534018 19.707075 1.7810462 8.569163 -6.640879 -6.7433057 0.3476289 2.9549873 29.597605 -0.9744428 -21.814411 -3.7313704 -6.2381535 -5.300699 6.7462897 -5.731154 10.104192 8.306096 6.7683415 -12.355906 -11.397693 8.75709 11.195011 1.6665858 -7.957284 7.112035 6.1001353 2.1393673 7.912431 -24.247688 -16.237642 -3.2147343 -3.6533937 -15.419735 1.8657413 -9.804541 10.52043 -4.621185 6.147583 -5.935627 19.498377 -5.514058 -8.375901 -10.069047 2.7152667 8.447324 14.063313 26.61655 -8.414633 -12.520508 20.364504 -4.434732 -13.359453 -3.074841 -5.4457846 -1.1850185 23.821215 -1.3908943 -0.20534934 -5.4723606 21.664799 13.612381 20.83162 0.14632434 25.310776 -1.8236084 8.118109 -25.947102 8.008737 -4.749493 14.880873 13.159912	3-O-[(2E,4R)-2,4-dimethyldocos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4R)-2,4-dimethyldocos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
16134418	-11.652792 19.311237 -18.6467 -5.5740504 0.29166737 -28.550686 -19.42723 3.5350037 -4.6342382 -1.2955981 19.474155 -27.500862 -1.5063007 19.165445 9.548859 6.237739 14.931443 5.4984193 -40.344753 17.098131 -21.496471 -22.394659 2.07588 -22.003891 2.1123407 4.6590447 -1.9884762 27.95624 -7.0768075 -16.00697 -6.793548 -16.13977 25.47172 27.600178 1.3779017 21.00873 1.5672948 2.4035375 -1.2085643 1.1619785 -9.900068 4.3733897 2.1640747 -22.468388 -4.8051124 -12.533115 25.611404 -12.1140375 -0.37563828 18.550648 19.181746 -0.0903866 20.199358 14.868749 2.1496863 10.5590315 -21.601639 -8.945847 -16.939528 -5.5398965 -2.4097335 1.4634155 -1.2361829 13.236429 -10.448042 0.8493683 13.398909 21.590023 -6.959345 12.9835005 8.518647 15.426973 -6.305482 -7.3933697 -4.280227 -15.555801 -21.215853 28.327692 37.442608 31.513477 8.337889 -22.680399 -0.2600002 9.120886 0.5126074 -8.284916 -0.38376978 -3.3020387 36.247612 -10.300001 -3.7721412 -22.155355 -4.151801 12.357291 -4.955591 18.615746 0.6323522 3.7779646 -26.22536 -1.8912219 3.39316 -22.189817 -35.657257 -9.596307 27.56881 -0.3909117 -4.781094 -12.792592 0.27449274 14.217114 -14.280299 -19.769754 -14.152932 -8.078969 26.610975 -13.947277 12.504821 1.6134794 4.6515937 23.961899 10.073588 -13.539443 -26.295584 -10.728156 32.44984 -22.055948 30.780315 18.46317 -5.639896 13.630861 15.120554 -4.6817756 -36.1208 17.930355 38.75679 15.890487 -0.11049603 -12.798763 17.128557 23.824205 -3.0931013 -11.152179 -1.2350368 15.077489 35.03257 -25.251837 -13.933684 16.960135 -26.775114 -0.5744825 26.963345 -10.585312 -49.727516 4.1430984 -2.1354153 -1.6927646 34.29442 0.29264656 -5.5625086 -28.482307 -8.684956 -0.109699115 -26.355116 -10.028554 16.477484 -22.303812 51.718216 20.513973 -22.792953 -24.065187 -13.506905 5.5262604 32.8423 -13.165094 8.562405 -15.331938 16.215353 7.871829 -15.450083 11.114901 13.34957 -2.7776678 -28.150263 -15.84589 20.877518 -7.21793 -24.258484 16.92412 3.313154 1.3081793 32.21179 2.740143 5.351371 -4.767212 -25.229376 -2.968828 19.377481 -8.92826 -6.917446 -6.5049667 6.8713603 -38.604126 14.351505 16.44222 4.7550273 5.12846 -0.08198047 -10.629409 18.408497 6.5015273 -4.3260746 25.83209 11.325797 -1.1188381 22.894722 5.8215313 -8.25171 4.1814647 -10.014651 -6.785476 22.29417 -37.50597 -22.830982 -8.614295 -26.212843 -7.5367656 18.221096 -23.68081 1.8818661 -11.972849 16.384579 31.830317 10.268579 -2.9649477 -10.141279 3.012363 -1.3852131 3.354928 -1.4697703 -0.62429494 3.5977871 -28.796194 -17.229597 10.3816395 -6.3190107 -15.167573 16.473555 3.973865 -15.34101 2.789451 19.58309 26.623487 6.471362 1.5103252 -22.461594 0.26909935 19.812382 -14.069062 6.189055 -21.161982 -2.6627538 -16.456503 -21.601147 12.4023905 -31.506771 -5.1129317 -1.7875533 6.546631 10.72917 13.088362 13.679341 -16.19999 -0.09368968 38.865932 37.365818 -21.486052 11.466256 21.930237 -8.33412 -6.405509 -44.36321 -24.37647 -17.71769 26.36036 20.30111 -15.100807 5.4522448 0.053075932 24.872372 -3.6911016 6.301941 -1.4322997 27.998058 -16.620907 11.769612 -16.030373 15.579828 0.19511172 4.084529 13.454833	Complestatin B is a heterodetic cyclic peptide that is chloropeptin II in which the indole moiety is oxidised to the corresponding 3-hydroxy-2-oxindole. It is a HIV-1 integrase inhibitor isolated from Streptomyces. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organochlorine compound, a heterodetic cyclic peptide, a cyclic ether, a member of indoles and a polyphenol.
6540428	-0.077171266 5.261075 -1.1852303 -4.727498 -0.5744372 -8.021009 -7.91962 2.8209126 -1.8045194 2.4867866 4.041786 -6.6814485 -1.1064903 8.281566 1.7273935 -2.4470506 5.4085193 1.0885239 -7.683092 7.182431 -6.0889874 -2.181667 -5.226004 -5.481155 -1.7804611 -0.55532646 0.5988527 7.840792 -2.6795022 -5.552202 2.1234512 -2.8001444 1.0654407 4.0636907 4.4231935 2.1608179 2.1431634 3.1412444 -1.5564132 0.38288572 -0.96643645 1.7635128 2.919004 -2.1534674 -2.0554788 -2.9299598 4.8684154 -1.7838794 1.543501 4.420448 5.401358 -2.900351 3.16843 2.2801752 -1.5277091 -1.4522834 -0.93419135 -2.0848866 -6.244984 -2.434326 -0.011261836 -2.5287066 0.6867913 5.318281 -2.6807857 1.218767 -0.7436536 3.1153607 -1.7823163 2.4875474 -2.0129747 3.2672844 -3.3553312 -2.0632193 -1.3330853 -2.8079398 -6.2730503 7.2771792 6.696579 8.198726 -2.1911173 -1.6266149 -0.46456367 6.905937 1.0025138 -3.0277977 4.7597466 -3.0497527 11.190025 -4.9594846 -0.6139862 -1.8018713 -1.2456965 1.2401084 -0.6236124 5.099436 -2.9209652 2.2289271 -4.4208226 0.46132213 -1.0108564 -4.9135585 -7.235728 -0.8343215 4.7090955 0.51823616 0.23340148 -3.896394 -3.5331213 5.09399 -1.6791337 -3.5841062 -3.123866 -2.6348763 9.539066 -6.557418 2.5650558 5.7174115 5.352659 6.492195 2.9162126 0.047836192 -4.449874 1.6795324 8.716831 -8.0912895 9.820813 7.134555 -0.44106486 3.925593 7.534002 2.463561 -10.417418 7.046275 10.737161 2.8944106 0.84350383 -1.669923 6.122237 7.520964 -2.977147 -1.0421377 0.8691722 4.213577 9.086202 -6.2119355 -3.491303 5.60582 -6.8533363 2.5815783 6.02399 -2.952337 -11.465037 2.2960134 -1.7803133 -3.3145127 4.9459033 2.905882 5.1491747 -6.1876655 -7.3803005 -0.6000052 -8.657351 -3.9866514 1.9761922 -6.249059 12.285447 4.724015 -5.5989265 -2.3451395 -1.2362053 2.6294956 7.0274773 0.18075757 0.11675629 -3.4795654 4.2094817 8.232674 -6.7708564 -1.742069 6.6230593 0.16893893 -4.5400395 -0.58765286 6.1887116 -4.1423087 -4.496871 4.1114326 -1.4189459 4.364112 8.197294 -0.10859348 -1.3350275 -1.9073242 -3.276595 -0.4158032 2.1638134 -0.45190176 0.92577916 2.8007584 6.3215866 -7.9692082 2.0021572 2.6530247 1.9577426 3.153924 3.2213032 -1.5184691 3.709362 4.289574 0.93096876 3.905316 1.3011429 2.4416065 2.370965 5.178161 -1.7260265 0.28649837 -2.9309447 -3.4585025 3.6590393 -7.9382854 -4.469821 -1.9787052 -7.4243355 -1.0755831 1.1365783 -2.334094 -1.293667 -0.6183006 1.4337311 3.7900445 0.8721798 -2.0109954 1.3144432 1.3250858 0.3745163 1.8899875 -1.8918998 -0.20884296 -0.5018514 -7.7513103 -4.8483477 -0.6583053 1.4014105 -2.2689774 2.327196 0.9934648 -5.662039 0.13353994 4.8094087 6.604061 4.2319865 -0.8679533 -2.3915966 -1.2047806 5.0455847 -6.068275 1.1082056 -4.552342 -1.7593825 -2.9916332 -6.2993045 0.14786217 -6.1140385 -1.3746855 -0.83726597 1.8987858 4.553489 3.186295 2.3435247 -4.1306105 -0.60717213 8.246921 10.43572 -3.4959114 1.9111781 1.7218379 -2.9067326 -3.1066227 -9.303251 -2.5666924 -4.5527987 6.1649885 4.5545945 -5.2533355 0.23062521 0.29150867 5.7001095 1.0067694 4.005918 -0.7964367 11.19555 -4.7688894 -0.71717626 -9.149127 0.8469288 0.05245538 2.4507086 5.924491	Methysergide is a synthetic ergot alkaloid, structurally related to the oxytocic agent methylergonovine and to the potent hallucinogen LSD and used prophylactically to reduce the frequency and intensity of severe vascular headaches. It has a role as a sympatholytic agent, a vasoconstrictor agent and a serotonergic antagonist. It is an ergot alkaloid and a monocarboxylic acid amide. It derives from a hydride of an ergoline.
136227915	4.979166 21.48859 -3.5354044 1.1345122 5.341713 -23.103447 -6.434123 14.63593 13.475391 7.7855625 10.551898 -18.690453 -4.524156 23.090881 4.0927157 -2.2766778 6.9971004 -0.33256856 -36.736176 14.707845 -13.80111 -15.218295 -21.768335 -7.225879 -15.659143 1.3329045 -4.675775 13.290838 0.44095913 -12.082424 2.4541676 3.2637806 7.8095164 11.445583 21.969093 2.732906 1.1995109 11.573008 2.2032022 -9.9454155 -8.243952 4.934723 -3.24581 -5.262125 -13.200725 1.0850328 6.0162525 2.0057285 1.9918481 6.2578645 14.2922735 -7.692158 7.5908766 10.778981 11.105561 -6.2897696 -2.3547783 -5.148398 -12.002028 -9.295389 2.2436192 -3.7646182 8.484686 13.180665 -8.877897 -1.2175832 0.62317103 8.368772 2.8504045 1.5466802 0.81105685 3.8281004 -17.703077 2.4307907 -0.41794068 1.1063861 -14.86491 16.399752 8.278432 8.11916 -5.153099 -12.362508 3.6394067 10.166957 -5.16852 -1.482208 15.898648 4.2147408 12.750067 -13.411848 -5.036837 -4.227166 4.26357 -1.4159076 -8.28672 1.9999069 10.27604 -4.303293 0.96845925 -2.427215 4.0470004 1.3495058 -18.893078 -1.1486582 10.620066 -2.4876094 7.784402 -1.0595293 2.3945606 16.04462 -12.582658 -3.123161 -2.2649858 -4.92148 21.663673 -7.236713 0.67740375 0.3715202 17.444138 11.828297 15.444222 -2.2155724 -31.820444 -2.5640354 14.117365 -14.753785 28.096478 9.545558 -4.338135 16.053345 7.5855846 3.6500978 -22.072578 17.783316 32.791275 2.6481323 13.595142 -0.65131605 19.282902 20.840294 3.4989574 -5.626747 4.6327205 13.856829 23.336782 -6.165462 -9.571402 26.35294 -21.012068 3.103496 16.986197 3.8064165 -30.921822 -1.9241192 -6.264464 5.416003 24.975718 15.314864 14.996747 -12.485546 -8.772419 -3.310268 -27.497227 -5.645169 3.1945777 -15.999044 33.86931 9.808506 -8.887992 -6.081362 4.390846 -0.7637165 17.439898 -11.288296 3.9987602 -3.6378424 14.720323 3.080988 9.348403 9.053334 -4.381363 -1.0251999 -1.8179924 -5.972626 17.216084 -6.1838946 0.31511292 -5.7560925 2.1461015 -9.141928 19.69246 4.790619 0.5626449 -4.6951814 -7.7323465 10.257614 -1.2133133 -8.592781 -5.333317 -1.4562153 0.9203054 -10.275026 12.21798 12.3569765 8.868097 6.8610935 2.911142 -11.037689 10.893442 11.205759 7.443532 9.413243 -1.7108511 12.310695 2.9320257 13.637766 4.9581256 9.428714 1.298224 -5.7303705 -4.5328994 -26.103868 -7.0303617 3.8998156 -12.710229 -15.155368 -5.6097016 -10.285876 6.1598 -8.813752 -2.2551944 9.244045 -0.47454083 2.5090516 -4.948271 2.6097043 15.312143 -1.5128869 0.62945473 -6.3581123 2.3673885 -12.680374 -8.888377 -0.14901985 7.423707 -2.8184168 3.3860626 -6.401275 0.33208048 -3.3809738 11.334503 6.9495087 4.554984 3.1262207 0.56252897 12.229606 -0.73214006 -23.798965 -6.0519414 -4.1513934 -7.3095093 -5.9596443 -6.5415945 7.209134 -1.0666685 -5.0806446 5.4473996 0.5827824 2.0356975 0.12105947 2.851496 9.562228 7.8960915 -6.6485033 21.168833 5.339644 6.6917305 -12.53406 -1.1960773 0.74810195 5.269092 -12.639781 -3.5476422 1.2309625 5.450816 -16.707392 -3.152969 -6.9830647 5.589459 -7.707099 2.0627427 -8.222756 17.661005 -7.0152416 0.54345727 -11.724878 -4.6434183 3.4448085 0.3448291 5.915955	Cis-diammine[bis(dGMP)]platinum is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with two molecules of dGMP. It derives from a 2'-deoxyguanosine 5'-monophosphate.
56955912	0.5758904 8.107561 -1.0308073 -3.717409 5.6195755 -11.480544 -5.938936 4.066786 -0.38401887 7.148281 4.3604903 -9.670701 -2.603931 3.461989 2.315 -7.223669 0.6628121 -3.4232357 -16.18675 4.8168526 -4.3114233 -6.242292 -9.016175 -5.040337 -4.2295165 4.98961 -0.78366387 4.3374286 -0.8179762 -8.343568 0.9681015 -1.4245819 1.7216372 6.232264 9.854227 0.061905026 -4.4222145 6.877622 3.346839 0.027819373 -7.3716636 -0.35494626 -2.0760226 0.24579325 -7.5153747 0.29493746 0.6175649 1.7433044 -3.172322 7.865247 5.919104 -1.6907464 5.371707 2.6136 6.1171393 -1.6256315 -2.4345741 -0.30239147 -4.80736 -3.5120528 4.5878916 -4.457448 2.614347 2.5414784 -3.897812 2.5488043 1.3417493 2.870698 -4.0828176 -1.2062732 1.8997638 2.2454808 -9.504599 0.3285897 -2.3823411 -1.1146426 -6.98913 5.0360074 0.76946205 5.840321 -3.9657261 -6.309281 -4.851267 5.373067 0.4948085 -0.5928113 4.7946963 2.3043735 6.0897036 -2.0021014 -1.8576765 -1.2819338 0.31754613 0.3688979 -0.9926329 -2.1617267 2.477058 -0.6626082 -1.7725503 0.8375253 4.8840585 0.82179004 -8.276172 0.42362466 3.528174 0.87701416 4.738235 0.19651836 1.9496272 5.557752 -5.3301864 2.5978363 -2.701182 -1.5418173 11.856764 -4.165434 3.307229 1.2793074 5.6412764 9.209473 9.133671 -2.5664003 -8.780912 0.8699254 3.445488 -12.344955 12.13974 7.3283157 -1.9129964 6.4575872 6.6179786 0.43964297 -5.929378 8.595079 12.3440895 1.0003862 2.0429072 -1.4336348 12.184863 5.976442 -2.801981 -1.0158814 5.795095 3.6461704 12.989196 -5.8115654 -5.632938 11.589449 -11.282272 1.5220892 8.719733 1.1584506 -8.675079 0.6619604 -2.6212525 2.88671 11.255481 6.2528286 11.333646 -5.4312954 -7.4403725 -1.6846148 -5.848167 -3.9246042 7.5479417 -4.286921 17.040134 5.6168733 -4.5019245 0.5156307 2.061234 3.0424936 5.777515 -1.1531007 1.2679116 -1.06252 8.3865595 4.4908905 -4.3879237 -5.557773 -1.4060271 -0.69626087 -4.4427333 -4.208065 5.10357 -1.3677976 -1.1410658 -3.7596262 4.537456 1.0160775 11.760368 5.1951814 -2.3442721 2.8369188 -4.799208 4.0451226 1.3230222 1.0994238 3.8288536 -0.43644726 -0.6880724 -6.2754693 3.474459 8.030341 2.3442278 -1.7392216 1.421103 0.06976712 4.8364644 4.664175 -1.4916534 4.225323 0.19596222 -0.9434124 0.4730228 5.2413545 -2.142113 3.831702 4.1485887 -3.700776 1.0647998 -7.916942 -4.106998 4.2898984 -7.672519 -3.3506362 -5.1468554 -4.763182 0.65027547 2.0048764 -1.5211172 2.3903093 -2.4317174 0.74641216 -0.43077108 1.9307313 8.121907 -1.3274378 -1.8447329 -1.8205065 1.3591412 -3.5416124 -3.3424292 -0.3230737 2.2136273 -0.60664016 3.2133796 -3.0168304 -0.87164366 2.1304004 5.4587975 2.4437616 0.62808 6.5117044 4.6705704 6.902529 1.5503731 -10.759466 -3.9577432 -3.739902 -1.7498895 -5.2539053 -2.2695284 0.43528986 3.4629643 -1.2560093 2.1648612 6.2381597 5.6219544 0.4435645 -3.5878425 2.9991271 4.7683578 1.8318875 7.8458786 5.0814857 3.677157 -1.5240217 2.7599773 2.070539 2.3452337 -6.1098824 -0.7942721 -0.9583196 8.159892 -4.959687 -0.69917536 -2.5261962 3.6997051 -0.64217377 5.7085824 -2.6164021 8.2784395 -1.514869 3.2396722 -9.922564 0.7203102 1.4484576 4.671092 3.613497	Agmatidine(2+) is a guanidinium ion obtained by protonation of the guanidino group and cytidine ring of agmatidine. Nucleotide used in tRNA Ile2 at position 34 in Archaea. Ensures the tRNA only charges Ile and not Met.
102667	3.0634887 3.6925938 -0.64287114 -0.37950325 -1.9497523 -1.2993101 -2.112629 0.8551636 0.92768276 4.553266 2.0930004 -2.2648728 -1.1343209 6.02806 1.0332208 0.80399203 7.0088687 -1.608531 -5.3029513 2.302004 -1.7478852 -5.6295238 -3.513175 -0.27465788 -4.1639423 0.63507146 0.898319 6.02323 0.63340676 -2.0918152 0.49203408 0.65771246 -1.1570636 2.8715122 5.3751493 -1.3684902 -0.98961556 1.7712811 -2.7234626 -1.3627298 -2.6207483 0.8006731 5.415172 -1.1519139 -1.3279312 -1.7955759 0.04017517 0.053793803 0.27249622 2.7254684 3.16767 -3.494389 3.4317698 0.05639203 2.116297 3.1162145 -0.90522194 2.797918 -0.7232133 -0.29639786 2.8990095 -1.7966472 -1.816333 6.490414 -1.4976033 -1.4244719 1.6965396 2.7459092 0.93457556 -2.3382466 -2.0005124 1.488493 -4.020063 0.073295295 1.6072747 -2.1195552 -2.1210232 4.496821 2.1425688 1.7172772 -2.1964092 -0.25861907 0.16994642 3.3822656 0.5504317 -2.37633 1.6859541 -2.7693908 4.696608 -1.9258046 1.7584403 0.7287018 -1.5073018 1.1160754 -1.5528235 1.1941054 0.9972432 1.0908245 -1.6706325 -2.2019656 1.9302868 -4.09275 -3.1817057 0.57529306 3.6908283 2.8794787 -3.2691166 -2.5972369 -1.1527004 3.3120809 -4.1866393 1.7790936 2.455475 -0.4269777 2.515054 -3.5804846 -0.7254864 -1.4271502 3.7459404 2.8303854 1.3874524 1.3118232 -2.872 -1.2990084 3.227462 -4.6164417 3.9644094 -0.16266704 -2.412432 2.7876637 0.796579 0.28754944 -3.9671557 1.548228 4.3587174 1.196944 1.8895054 0.9406027 3.0027184 4.059159 -2.1000445 -0.28873733 0.4727226 1.9747664 2.7362382 -1.2120239 -3.3948884 3.3635187 -3.987939 -0.31292278 -0.7532124 -0.5167413 -4.473002 1.1591616 2.0190609 -1.641228 3.1542358 3.0009727 2.4864955 -2.3087106 -2.7541845 1.2137121 -1.9762322 -1.6928098 -5.061473 0.65969956 5.1144085 2.3442025 -3.4564075 -2.3064985 0.16952407 2.4217148 0.26923257 -0.008237939 -0.35775268 -1.7002891 0.47312745 3.1064017 0.743641 2.5997467 -1.502491 1.9523759 -2.1216676 -0.4599812 1.8606308 -1.1834202 -3.4451137 -1.0524669 2.3194854 0.426735 3.3242154 2.777554 0.42830682 -2.348686 0.899776 1.379317 2.258444 -0.1181078 1.220159 2.7737696 1.9726303 -0.089520246 2.5250196 3.503301 0.83670664 0.2591205 1.4759511 -1.3019706 2.0107768 2.2776306 1.3420761 1.2312756 -3.0694788 -3.0279946 0.46062946 1.2866073 0.91502845 -1.3321929 0.17321229 -0.32042393 1.4629 -2.7359164 -0.95429873 0.70022285 -1.3977768 -3.92128 -2.2462683 0.13114175 0.7413453 2.3410308 1.0974463 0.23829073 2.21232 -0.5332181 0.22358626 1.5105575 2.855299 -0.01297158 -0.79282165 -4.367014 -2.0294528 -0.6096552 -1.5335146 0.35539272 -1.3964319 -0.7048964 -0.8947429 1.2645386 -0.8555624 -2.8481925 0.5547289 1.1309478 -2.0964134 0.28761184 1.7340848 3.4890945 2.5720305 -3.3104217 -0.062270977 0.592557 -2.9233506 0.72754073 -2.3899274 -1.0346208 -2.9434144 -1.6465849 1.7503394 -0.997576 2.1953058 -0.44985762 -0.73193765 -0.28980163 -1.0812707 2.4946685 2.2856202 -0.24357599 0.12882549 0.98620254 0.09896359 -2.508216 -4.5912952 -1.7871726 0.46500093 0.13878787 -0.8677966 -3.476427 -5.4774394 -0.5683823 3.8970692 1.612697 0.39710087 -1.6236086 6.579125 2.748613 -1.7965881 -5.095347 2.1770458 -1.452815 0.4316356 2.6638165	Pinocarveol is a pinane monoterpenoid that is a bicyclo[3.1.1]heptane substituted by two methyl groups at position 6, a methylidene group at position 2 and a hydroxy group at position 3. It has a role as a GABA modulator, a plant metabolite, a volatile oil component and a mouse metabolite. It is a pinane monoterpenoid, a secondary alcohol and a carbobicyclic compound.
3950	2.10555 2.2281845 -2.2956657 -1.524833 -0.121490836 0.77193415 -3.094905 1.3196123 -6.373899 5.065903 4.5187364 -3.2134967 -0.6145694 -1.4585177 -0.9287891 0.36154625 3.7403862 -0.9378127 -3.7872548 3.119319 -4.1893644 -2.0232751 -4.826337 -2.5205436 -2.19647 2.922565 0.6211639 5.2937465 0.41628492 -4.191941 0.24694104 0.43679357 -0.72855407 5.532372 3.72764 0.071647264 -1.6069378 3.9800649 0.9899515 0.98511714 -4.75001 -1.1382189 2.6967998 1.0594817 -1.3712102 0.82803154 2.3836915 -3.5732841 -4.5714235 1.913031 3.2869895 -0.28329659 2.2486777 0.95998937 3.17003 3.214563 -0.018152803 2.9645035 -2.8564272 -0.8121132 2.8965745 -1.9040374 2.134582 4.3349295 -0.9917777 2.996845 1.4692326 0.2618621 1.3246388 -0.5207992 -0.48264307 1.8642484 -3.0382373 0.19471863 -0.60288054 -2.1640935 0.46646255 3.2931561 4.5307 2.6608925 -4.6526856 -2.6681802 -2.291014 4.3751493 2.9545414 -4.0748377 2.01143 1.1488706 7.9706554 -0.8087986 1.3395214 0.9908837 -2.8845062 3.5169895 -3.965125 3.8725345 -1.5239402 -2.9013572 0.30490574 1.4142349 1.9123936 -2.6033382 -5.46824 -0.97038466 1.9203379 0.73561865 -3.1531377 -1.9300741 -3.092855 6.558169 -5.1163783 -0.00061129034 -0.7271446 0.3839808 2.1651437 -2.6408725 0.32385144 2.6207013 -0.11629602 4.3714013 0.5933198 -0.69419813 -2.7056093 -2.1453533 3.5445132 -4.7444534 6.510142 2.8098452 0.56849706 5.3862247 5.001757 -0.36215 -7.779873 7.8686647 3.902671 -0.4067843 3.0889745 -1.2587754 4.4838033 0.77358305 -1.2963376 -0.25800282 1.1153158 1.9838964 0.66966975 -2.677446 -2.8463278 6.6795726 -2.7894566 0.57173723 -1.1626964 -0.1745125 0.016148537 0.54031104 0.75760543 -3.1898274 4.1494737 -0.16484635 3.082583 -1.4240682 -4.403863 -1.130788 -7.5802364 -2.0114717 -1.8085415 -3.948763 6.5013394 4.2519393 -2.7463002 -0.69940346 -1.6917737 -0.12226559 3.2110112 0.045058742 -0.17818056 -2.44903 1.8007195 2.9151225 -5.8822217 -1.7722503 2.2005134 2.2251084 -3.1841826 2.3957143 2.7647219 1.4633346 0.016930163 1.07107 -0.95488274 1.2887098 5.4751196 3.3374383 3.2174866 -1.0137646 -2.3784857 0.57406884 2.2313256 0.44311512 0.37061292 1.4140866 0.7161634 -3.5263948 1.9501513 3.8025138 2.3716364 0.83596 1.4181098 2.6254146 -1.2566737 4.3980002 -1.6897227 1.4747138 2.9712324 -1.2313297 4.747529 0.79254484 -2.5987184 -4.1255965 -1.6129582 2.0196073 2.3081014 -1.6663688 -2.3586519 -0.7779584 -1.777628 -1.4690194 0.017746136 -2.3685133 -1.5795779 1.9372331 -2.689135 -1.7205468 -0.20923539 0.6901072 0.88209134 5.462264 -0.15944758 -0.019164825 -0.72850025 -0.6459054 -0.8418378 -1.7069119 -2.117407 0.80527794 -4.2208967 -1.5029768 4.0041847 1.311384 -3.6054814 0.7095237 3.5725698 0.5734681 3.1782956 2.872077 -2.8998187 1.2511985 3.3120813 -2.7274468 0.18526727 -2.4500477 -0.09414336 0.7564781 -0.8675817 -0.10176103 -1.4319019 -1.0647591 -0.15805867 -0.40639013 5.423043 2.6727688 -1.9958452 -0.93453676 1.5694755 1.9743518 6.117532 -4.065245 -4.3340826 -2.1767697 -0.8920697 -2.6670082 -5.678161 -4.732295 -1.2067858 -0.21008287 1.770789 -2.138287 0.90453666 -2.8156195 1.7424642 1.4722531 2.4253619 -1.3470849 2.9247699 -0.84663206 1.9424047 -4.273959 2.181081 2.5765917 1.381717 2.7368383	Lomustine is an N-nitrosourea that is urea in which one of the nitrogens is substituted by a 2-chloroethyl group and by a nitroso group, while the other nitrogen is substituted by a cyclohexyl group. An alkylating antineoplastic agent, it is used in the treatment of brain tumours, lung cancer, malignant melanoma and other solid tumours. It has a role as an alkylating agent and an antineoplastic agent. It is a member of N-nitrosoureas and an organochlorine compound.
5461035	3.0903256 6.761367 -0.1908601 -1.6814392 -2.362788 -5.5332685 -4.048907 1.4782617 -2.4831944 5.2989573 5.5489607 -2.610535 1.5172001 6.536099 1.492765 -0.6880218 7.185867 1.4202802 -12.20104 4.2426295 -2.3462906 -6.8373284 -2.2136862 -3.8684216 -6.0530157 1.2773296 3.5312405 8.558028 -0.83877605 -4.0368013 -0.19369158 -1.6477537 -0.5367523 5.204417 11.84088 3.7769606 0.24142674 2.506457 -0.4673085 0.16418493 -1.2405858 -1.2169877 1.954345 -0.073109806 -3.155972 1.8234124 0.98577714 0.94381773 -0.81316376 3.2157843 5.271525 0.48862675 4.4930215 1.2235998 1.1619544 -0.7210114 -3.756036 1.2366256 -0.23366147 -2.2241428 1.8503538 -2.5270903 -1.612979 6.9867306 -0.68684274 -0.058694966 2.074747 2.9133072 3.0545177 -7.530846 2.3881807 1.8946645 -5.14459 0.5538247 0.71966875 -1.152447 -5.9528885 7.223662 2.713343 2.7445176 -3.5138428 -1.3493822 1.6382697 5.7229376 0.68518597 -2.3085082 0.11113104 -3.1174035 6.947868 -4.3728766 2.2731621 1.5756825 3.3504705 0.09206237 -2.8733532 0.79846656 0.6413036 0.28745502 -0.40865457 -1.9605148 3.5457847 -1.8290884 -5.8974466 -1.2277576 2.7940729 3.750537 -2.0022159 0.20481813 0.6956042 3.4269729 -5.028553 -1.0354071 -2.7269864 -3.541185 2.8301156 -3.008534 -3.2244844 4.771951 5.258168 4.7626243 5.9274497 -0.5867813 -0.15046996 -1.216309 5.761462 -11.33464 7.942947 5.401165 -4.971664 4.9704123 4.2580643 0.21909948 -6.509911 4.0339365 8.358613 -0.7118248 3.5564983 -0.35956502 6.4666467 7.1111307 -0.422787 0.31838703 0.63053393 3.3632855 6.1415386 -5.2486835 -4.238811 6.4081316 -5.4765143 -1.454175 0.53511685 0.24688844 -7.9276943 1.7343522 1.1385596 -1.6335037 4.097124 3.7291188 7.680202 -3.699448 -8.613106 4.59696 -1.6033156 -1.7789224 2.6042724 -1.0062532 6.5512977 6.6330657 -5.156587 -0.74362016 0.059118483 7.111789 1.2705723 1.0764929 -1.951943 1.0259316 5.713817 3.0976946 -0.85459316 1.205193 -0.59002936 0.8452898 -6.5103774 -0.3925502 2.029974 -1.3875058 -1.9102677 -3.3943949 1.1846443 0.5633452 2.6254363 6.366967 3.1013148 -1.3180497 2.8831925 5.1815186 5.116558 -0.0017204667 2.5534987 3.3457057 2.7538502 -0.19742016 1.5542396 1.7665625 2.212225 0.48157996 0.60890067 -3.6285508 2.9531724 0.2994128 0.91278446 2.3766978 2.5461233 -4.142219 2.1004958 -0.7635548 1.7370129 -3.4842272 1.3206406 -3.1883583 -0.8913982 1.7354164 -2.5152462 3.4522364 -4.684438 -0.66516745 -5.325262 -0.84103745 -0.6450972 0.6825119 2.4086785 0.4993502 3.447808 0.08859478 -0.54793215 -1.3347576 3.0202188 -3.019463 -3.5731277 -6.3754573 -4.7244473 -2.074239 -0.6231156 -1.2756926 1.0506976 2.8081841 -1.764754 0.7510006 -2.1154854 1.7381543 4.223649 1.1188383 -1.5217592 2.6258438 2.7973104 -0.8698187 5.5166698 -3.5832314 -4.340288 -0.4983164 -0.97892565 -2.954535 -3.9584308 -2.5671601 -1.6377412 0.7942083 6.3293695 -1.1180774 5.0078998 0.6036583 -0.9954985 -1.8712074 -0.7754276 0.81269324 1.525353 6.013523 0.8532552 0.71128386 3.7430816 -1.8909392 -5.7453103 1.2465835 -2.304811 2.543782 3.1364129 -0.92105937 -2.3624246 -2.2807913 5.57002 5.4590235 0.19711965 -1.551415 6.255872 0.2498905 0.09675438 -3.6206439 1.5143483 -0.051451147 1.8533987 2.3721106	Frequentin is an antibiotic produced by Penicillium frequentans Westling. It has a role as a Penicillium metabolite. It is a carbocyclic antibiotic and a hydroxycyclohexanone.
90659820	4.1465225 11.626925 6.1045322 -14.699456 4.720835 -17.41246 -5.4767733 10.067005 -6.5718055 7.5264597 10.955429 -16.946209 -1.608355 -3.0849633 -0.7195507 -8.309942 -1.0558143 7.5003633 -27.709108 3.0052109 -12.937196 -13.294188 -3.8292756 -26.757889 -9.161227 16.605286 2.889059 16.964378 -10.406091 -12.201263 3.854234 -10.144764 -0.5703431 14.576031 20.343433 11.731731 -11.625394 29.496271 -3.9961677 13.680489 -8.836535 -17.658802 -1.9550757 -2.5780165 -19.459108 -0.19944987 -5.616446 9.269031 -1.9834706 21.270184 15.923504 7.136851 15.222396 9.905671 15.169149 -13.3967085 1.9904231 2.5052285 0.73520356 -7.4269376 -2.2609909 -23.880758 3.4470427 25.241386 9.963186 0.51226103 0.17830794 -1.3365161 4.715927 -8.336654 -0.19046603 -1.9680632 -11.670461 12.851599 -4.0520554 -0.7440153 -8.333873 15.350803 1.1173434 3.7883677 -16.86105 -6.190296 -0.019167274 15.25803 6.088627 -1.7708007 10.120791 6.371786 25.889519 -13.047382 5.2716894 11.513807 10.528761 -2.2507198 1.7315474 -3.567811 5.2852774 1.9765652 9.291115 14.130431 14.174912 9.211443 -14.514502 -1.3351462 -11.376894 11.590289 2.581886 5.6731052 7.8464375 18.350397 -12.523958 12.592666 -13.240689 -5.0012007 8.879673 -6.2463427 -6.9352016 10.226134 16.034595 21.61675 26.507654 8.975854 -17.750298 -1.7776287 10.860844 -36.02321 19.314388 23.910973 -3.4241135 15.086173 21.340488 -11.4080105 -11.070154 13.578278 21.554867 -4.5137606 10.902064 3.3069973 30.55937 3.2156255 -15.665857 2.7120175 4.407078 11.226022 29.835505 -31.285349 -13.403176 26.879211 -21.268137 2.9019337 10.391092 0.5607872 -15.783832 7.918121 -11.226157 9.3263035 17.111824 23.677958 35.39009 -3.4576356 -25.371227 5.4264736 -13.536736 -15.084974 18.04727 2.587009 22.38688 19.91196 -11.612207 13.978242 9.989847 22.127794 -0.32141715 -0.6991368 -6.5154767 -0.627784 31.461233 14.792203 -25.614384 -26.497358 -2.5004408 4.2598624 -13.675921 3.4223707 14.939725 7.8746324 -1.905511 -3.5004096 11.73312 17.245285 7.6378274 26.041267 -5.4133215 0.46549088 -0.27090332 6.4542437 2.0373166 13.804338 11.777003 3.282652 -11.087075 -2.1619477 8.6237755 11.149802 5.8045707 -15.880619 -0.34569263 0.22298448 0.46127552 3.3152077 -6.661687 -2.7414756 7.455791 -19.544943 -1.9923527 2.412219 -13.999796 -3.2957087 18.067596 -10.489661 -7.412442 10.941087 -9.121674 12.279879 -35.296925 0.6737258 -14.461601 0.81129473 -10.845061 17.134655 -0.33969903 3.8054602 -9.296662 -7.6617126 0.9011302 -0.14241451 25.332932 1.175783 -14.527601 -0.7411613 -3.5440917 -8.347658 6.5428863 -6.384355 11.347567 9.330539 4.2648654 -8.891375 -8.676863 15.229852 12.648917 -0.1876284 -4.248138 7.5025315 6.497424 -3.5561333 12.297699 -19.455015 -16.861052 -6.9965816 0.84222585 -13.151032 -0.69967604 -8.656703 11.701256 -2.4900937 5.9520392 -10.447581 18.985031 -7.2974625 -10.201369 -7.285664 1.4028113 4.5183315 7.5363994 28.346313 -8.16323 -9.550068 17.641443 -5.388347 -9.18325 -2.491353 -4.7832956 -3.3407078 22.06048 5.496783 -0.32354355 -2.7012317 17.786755 13.350904 17.321642 2.7871478 19.059605 -1.3951979 8.69317 -18.469337 9.505538 -1.9239373 11.475293 10.489818	Beta-D-glucosyl-N-(tricosanoyl)sphingosine is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid.
86289195	9.955062 27.671959 6.030055 -12.748269 6.437936 -28.830769 -9.096962 17.207586 -5.7292414 20.796259 28.274351 -21.024073 4.2242255 9.189725 7.203837 -11.648354 11.952101 7.8720856 -44.753128 15.112911 -19.800581 -17.937962 -17.171103 -27.867619 -21.156996 14.671553 5.684062 30.215752 -13.137018 -19.398182 0.66182125 -6.226323 -0.3286789 20.088299 33.582016 16.07764 2.0888062 31.40379 -0.6602767 9.854445 -9.725561 -12.341212 -7.517253 -9.547378 -29.26115 2.811821 6.0886154 2.84947 -5.2831783 15.204473 29.396255 6.7229896 20.91801 18.139006 21.278023 -13.708628 0.98116726 -0.13342983 -6.739167 -18.01245 4.178534 -24.374159 9.74401 31.995615 0.773539 0.15322873 6.2722654 0.8439041 10.727695 -7.483267 4.522785 3.4029436 -24.828138 12.859198 -1.6464345 7.3386564 -19.6787 19.507397 10.333588 8.459769 -13.799148 -8.030934 2.871974 22.069645 4.2620206 -2.9399114 11.650101 6.1410728 29.363222 -21.1267 -1.1347405 3.5243535 18.137487 -0.5086206 -7.981808 -2.9176564 13.509475 -1.6783224 9.970341 10.307646 15.479722 12.129348 -18.001657 -2.4149652 -11.511976 5.8207073 2.2915597 2.0330467 14.033838 31.134989 -23.086266 0.13500974 -24.621868 -8.185124 12.350978 -0.6459852 -11.695949 10.694742 21.386343 25.061901 34.440678 0.7743342 -22.382917 0.7151537 21.732412 -44.064583 37.90847 30.3413 -8.658463 32.958584 25.7339 -9.995235 -21.888138 22.118002 35.98538 -5.4914193 13.211229 1.0853244 39.873783 20.066372 -6.367667 -4.517357 8.589191 21.419792 37.747272 -40.891575 -12.540678 38.751366 -33.975174 2.997071 16.090511 -2.0193362 -34.112965 7.294049 -12.483066 9.036403 20.047096 31.52343 41.388634 -15.036681 -26.195835 7.6575437 -24.910385 -16.086498 20.626165 -7.9782286 31.895067 24.840845 -19.019077 5.6648192 7.936016 20.23206 10.709383 -2.672039 0.882014 -3.6283922 38.72604 11.829672 -13.285471 -11.987038 1.679995 0.9446457 -11.115114 -1.9067948 25.034561 5.578397 -5.615681 -6.697277 8.844593 7.747899 16.855349 24.964867 2.9837544 -6.87652 -1.882382 14.282101 8.353418 2.9075851 5.413769 1.7125835 -9.65017 -8.528702 15.358841 15.086021 7.560844 -4.985216 3.0372207 -8.983943 13.983001 9.492912 -1.4505191 7.425745 10.040992 -9.393133 5.1082006 7.2344065 -5.8816266 0.8587024 20.789667 -7.545254 -9.089577 3.1202362 -15.393538 12.437828 -37.462837 -3.5711164 -15.839478 -1.2552847 -4.8310943 6.0733566 4.7560925 14.070508 -9.395257 -11.450501 1.5886643 2.454603 30.921297 -6.3552947 -12.622845 -10.512892 2.4790053 -2.7400916 1.5977483 -7.9041157 11.73364 4.8529644 0.09243232 -9.511779 -8.813967 14.785539 24.123716 8.553708 3.7301958 3.4050517 2.73611 1.4398161 15.397189 -25.56372 -17.250776 -9.988874 1.6654971 -15.077025 -8.838608 -7.952432 10.475846 -2.3321702 15.749927 -4.4084697 19.439854 -9.426858 -7.616026 2.4187474 11.946064 0.28251693 18.049608 22.804445 -5.878927 -12.231402 11.102303 -4.629098 -6.9271317 -0.28026068 -13.161562 1.8020253 21.5594 0.39701813 2.0744007 -11.813848 17.385626 4.840782 19.737427 -1.9073275 20.685102 -5.733943 8.68899 -19.081133 2.9997332 9.099191 7.8504047 9.859593	(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-).
138756227	-6.1033745 11.979514 -0.39742 -7.318413 -2.082599 -13.697862 -16.73856 2.9247131 -10.27277 4.089677 10.493643 -9.069124 3.8383603 12.161088 4.2151914 -4.7328043 2.810642 -0.4283539 -26.433632 10.9162 -11.266758 0.5478784 -1.0086753 -17.369667 -8.321291 -3.1964211 -3.6786447 18.601114 -4.0919657 -11.931449 0.18205161 -2.8502192 1.3318362 8.6908455 5.719248 6.7072787 6.1404524 6.581967 -2.589124 -3.5851367 -7.1809993 2.9736443 -0.36910054 -10.340279 -10.778366 -11.273233 13.67743 -5.4344344 -1.0256543 5.5474043 19.906267 3.1304233 6.491105 5.534219 -5.743163 -2.807894 -0.76955295 -6.0932784 -11.401021 -5.45223 -2.768623 -5.728582 2.2859807 12.972036 2.008907 5.478017 0.96196353 -6.629864 -2.1587222 8.981464 -1.9898316 13.377632 -10.032976 5.551989 -10.988092 0.9747628 -8.825354 12.615744 9.4961195 15.626409 4.1278434 -2.7386189 1.3923753 5.5281477 -7.1205397 -10.885055 7.8899612 -4.791921 23.10885 0.41333395 -5.686977 -21.16685 -0.05225242 2.2481391 4.2378187 5.4253206 0.19196214 -0.54134464 -10.996705 5.323125 1.5398765 -1.089925 -7.2500353 -6.277219 0.22306634 5.5226016 1.6882086 -4.166149 0.78158635 6.7346697 -2.9819381 -14.911726 -12.857226 -7.053264 8.645068 -5.825862 2.1861928 7.359176 2.260644 8.9802885 3.7005002 -3.4702601 -9.881872 -0.47405577 15.353922 -16.388504 12.825341 13.787453 0.43702775 2.2105076 13.892426 -6.127604 -17.056019 4.8053703 10.948223 5.2477546 -8.039189 -11.650469 3.228624 4.1765227 -8.082511 3.4866998 2.127117 8.093848 25.029453 -20.643568 -5.5366774 5.280809 -13.972509 4.48111 15.718608 -15.0487795 -23.655909 9.936996 1.2866404 1.4904858 1.8671907 3.6865647 5.2078285 -12.5875025 -1.9287351 -2.013315 -6.408088 -6.3684077 6.8249264 -2.6111321 24.777552 10.653402 -4.0287037 -7.0031404 -2.2583532 3.0327663 12.769203 -6.8373675 8.384782 -13.745393 14.995753 -0.1989387 -20.607609 -8.60589 13.192559 1.5979309 -9.056852 -1.1041801 10.114288 5.229172 -15.781542 6.850897 -1.4915497 3.838155 15.699755 -0.59317213 -3.1475523 -10.268283 -6.0884743 -4.956992 7.8831835 1.8860056 2.577323 0.50882334 3.650261 -12.935002 7.9365273 5.294792 3.977858 -1.8458126 -2.3219533 -5.075875 11.063022 3.4587648 -2.373186 12.355456 0.9576051 4.348383 10.430626 7.648734 -9.445079 11.895444 5.8385735 -3.8312585 8.4199915 -17.688757 -10.150447 -6.0175595 -19.633825 2.8255804 8.714461 -2.2038283 2.2363033 2.3315773 5.000501 22.48011 3.7188635 -3.2598753 -1.7448257 -3.5485625 -5.417819 2.0097432 -2.8713713 -3.1666486 1.6810322 -7.942915 -0.71811754 -1.6251733 2.532076 -1.6382445 3.735704 -5.7521763 -13.543301 8.307031 1.3598748 13.667608 16.47571 -0.05194758 -10.095923 0.43928397 8.036179 -14.303332 1.9892118 -6.703751 -4.6329155 -0.70222294 -11.945487 -0.031696312 -6.604324 -4.179909 -1.3045065 3.9171002 4.8645816 3.216761 7.430929 -10.282889 1.5252899 19.4269 29.255539 -5.06951 5.7226543 12.353609 0.7245806 -4.932193 -17.59182 -17.786142 -21.568064 14.420519 12.210699 -1.5930502 5.219027 -6.0063996 9.80883 1.4603341 8.748165 7.6078215 19.676317 -12.60686 4.744632 -14.491517 -1.9670223 7.2352533 5.5458646 10.519544	Euxyl K 400 is a preservative for cosmetics and toiletries containing two active ingredients, 1,2-dibromo-2,4-dicyanobutane and 2-phenoxyethanol in the ratio 1:4. It contains a 2-phenoxyethanol and a 2-bromo-2-(bromomethyl)pentanedinitrile.
6713928	-2.5645838 2.9122972 -4.759645 -1.9401735 -3.7015357 -7.232421 -1.8531842 0.7858674 -3.2416904 4.473204 3.65481 -5.3390946 0.03319463 1.056496 0.49914408 -2.6853826 3.856908 -1.720849 -7.0760026 5.1095853 -4.623251 -5.715611 -2.714258 -3.3880186 -2.1582885 -0.14546059 0.23328978 3.998456 -1.7780842 -8.574645 -1.8023773 -1.5824686 1.6580175 6.8153615 3.2962563 3.8893332 -0.63977075 0.05336428 -1.6877986 3.5317948 -5.3515134 4.403683 5.3373137 -0.28862476 -6.1306596 -1.3423624 5.4551187 -1.6366012 -3.11547 0.93598235 7.1023536 0.24884139 3.42905 2.2105112 0.6676508 2.8589356 -1.3653046 0.03521228 -2.3924677 -1.2126775 3.4240172 -2.3773563 1.130065 5.8226056 -5.990527 3.6254885 3.0795405 2.755637 -1.656043 0.98012984 -1.6620808 5.962943 -8.013288 -2.5865343 -2.150223 -4.668581 -6.584397 3.633995 3.927715 8.352223 -1.8570776 -5.3750806 -0.6923351 6.3922596 0.4513496 -1.928561 2.7838616 0.4324127 8.341305 -1.5343692 -3.3658967 -4.3115582 -1.8116508 6.4319654 -2.654291 4.522418 2.200535 -0.39143825 -6.00694 -1.075778 2.236679 -5.9424586 -5.7005043 -2.0001245 5.5039716 -0.9936747 -2.9131718 -4.3368464 -3.0582783 6.0493436 -2.998264 -2.5934467 -6.2222075 -3.0557182 3.759058 -3.5542421 4.713449 1.7890191 1.0951732 5.413325 -0.4888005 -2.43718 -4.2118063 -1.0189754 7.8631415 -7.3699083 8.250992 5.0763783 0.3964858 3.2184732 4.9727054 0.830947 -9.398306 6.384145 8.3584175 -0.93162185 -0.3719674 -2.7237673 6.062355 3.324206 -2.5623999 -0.2121496 0.45906705 3.1756446 12.857201 -6.194504 -4.9625554 7.5059247 -5.3689713 -0.60543466 5.92144 -5.192374 -7.7836447 2.6151068 1.0506018 -2.1076736 6.247764 2.6345282 4.2502418 -8.800548 -4.8859186 -0.9341914 -8.616371 -0.33860454 -0.94900006 -4.8784876 16.967283 6.2483854 -5.824291 -4.5974755 -1.2054716 0.9015953 7.5967 2.0914018 0.81583357 -5.4337616 7.34037 5.9339886 -6.085493 -0.8870828 3.8442736 0.42617536 -5.2302623 -1.7134252 2.8819146 -0.2375576 -6.7919707 3.6584554 0.5314959 -0.3298037 11.133656 0.6010361 3.4564154 -3.3128867 -1.633126 -0.6299449 6.1177917 1.734172 0.3262956 -0.1718544 -0.9963124 -7.6898603 3.22579 7.091113 0.07970139 0.0019834936 5.030804 -3.10366 4.6985917 2.7353737 4.3614535 3.2763698 2.145154 2.4256942 5.57373 3.6991327 -4.893915 1.4918171 0.69350815 -0.24980944 4.7812424 -5.9647574 -4.5396833 -2.0157645 -10.361715 -1.1164768 1.9021268 -0.108739726 -4.2066646 2.1743524 2.6574767 6.7730374 -0.39727685 -1.5090992 -0.9395763 1.1626484 -1.5327892 -0.9000307 -0.9264623 -3.334155 0.6145541 -4.3878627 -3.6186156 0.20196614 -2.224791 -3.739573 3.0721877 -0.283951 -5.8586283 -0.27937514 5.2905555 6.318071 -1.0950854 -0.10303991 -2.7209444 5.1560493 5.27529 -2.9986978 1.0034494 -4.1034265 -2.6525252 -3.3431315 -7.1575365 0.11831754 -4.234355 -3.4789982 0.8697844 3.766089 5.4991436 1.271239 -0.4647524 -1.4040153 1.5415533 7.3035374 7.377629 -3.9566133 0.2199495 3.5145738 -3.1669488 -2.8839529 -6.8337727 -4.3237433 -2.3312986 5.1760297 4.066511 -2.9998114 -0.38525006 3.7217834 4.280296 1.0299755 6.860099 -4.6384444 8.10609 -1.537674 -0.1336695 -9.125009 1.1573993 2.117602 3.1899915 4.084144	Metampicillin is a penicillin compound having a 6beta-(2R)-2-(methylideneamino)-2-phenylacetamido side-group. It is a penicillin and a penicillin allergen. It is a conjugate acid of a metampicillin(1-).
91859380	-5.8450427 11.103304 5.0835967 -5.0253315 -1.6199 -28.172747 0.06619227 0.6976153 9.842642 5.014645 6.050836 -9.474341 -11.143218 6.371027 5.462374 -4.2700157 2.995872 -10.132131 -31.440273 14.767224 -12.109816 -18.783318 -12.077795 -8.931127 -9.92508 1.949564 4.530552 9.261175 -0.97605497 -10.244967 3.4281666 -5.750632 0.5660088 12.741195 19.00154 5.339259 -7.2050476 14.484608 0.71693194 1.2033305 -10.868657 3.6108725 -2.4669337 0.2645507 -7.181792 -0.5106802 0.3513739 8.910447 -2.9856954 26.732737 11.042987 -0.33695233 12.979227 4.655412 17.102436 0.89966506 -2.1841607 12.945231 -5.513402 -5.7216988 5.0723176 -10.728843 6.4337325 9.018345 -10.896231 2.3543353 9.201725 3.1700757 -0.025579749 -5.525962 2.0948849 6.701605 -12.544341 3.930917 -4.368124 -6.9270277 -21.496798 13.985379 1.3778763 7.381599 -12.802104 -9.656039 -5.9319954 6.6685624 7.9119473 -6.641639 8.708483 6.6863008 15.368335 -2.4044495 -2.202336 -2.660906 -2.312831 6.5540404 -0.6973437 -0.6782546 10.796156 2.7003493 -1.8123534 -1.4732134 10.152543 0.4802841 -16.912722 -3.3111334 6.9539847 0.28532594 -6.1664424 3.3769376 2.101157 6.5536275 -12.957522 1.7219725 0.07831006 -3.5562418 16.363573 -10.237048 -5.8801336 9.826255 10.312118 13.332272 11.882845 5.778423 -15.734199 -5.5494957 9.475394 -21.627148 22.597975 13.824082 -13.382288 10.003092 3.714928 6.620424 -15.896172 20.817387 23.989164 2.1920304 4.689704 -4.6474094 24.327528 13.32452 -11.24473 -1.9915305 3.912638 7.422797 29.939287 -14.760017 -8.692524 20.408411 -14.242022 1.4221308 10.191999 2.6429448 -12.900613 5.2061725 1.9172137 6.594259 20.505478 12.176902 25.059143 -5.6069374 -22.032026 0.11628422 -12.03653 -3.0667844 7.152983 -3.2144651 32.85508 7.613671 -13.680584 2.983518 10.204631 16.208574 10.607922 -3.3833191 -5.720475 0.7705934 23.545769 21.479145 -7.6536546 -9.599542 -10.562164 3.6957138 -13.538311 4.4116187 4.4003496 -0.38082954 3.103909 -6.4753304 7.231141 2.2793443 10.935373 10.12963 4.7078843 5.311336 1.924978 5.896245 5.978451 3.6433659 2.3463042 0.88704795 -2.0573437 -3.1921587 9.334138 16.364689 8.092939 -0.2700814 -2.5760589 1.1832969 1.1401538 9.3818035 3.185946 -4.4579864 -8.379116 -3.136209 -5.1339192 11.887004 -4.5698557 -0.8056434 7.6137886 -6.4432745 -4.223504 2.1210196 -3.7971885 12.596599 -8.125667 -9.586001 -11.507037 8.150775 0.9983882 10.317196 0.5350005 5.6216216 -0.5222213 1.3253741 0.6795801 -0.8139884 12.81275 0.7027745 -19.91749 -7.472103 -1.3279591 -1.5318265 1.0564961 -4.956026 11.998868 3.1323612 0.97741586 -9.641475 -5.8166184 0.04579796 6.311553 6.574036 -3.6143003 7.605791 4.7875676 4.452029 2.4619532 -16.031096 -5.929637 4.962992 -3.7857726 -9.273152 4.0317025 -1.7941344 2.9534829 -4.67674 8.13175 7.4556665 12.844166 -4.946912 1.1897974 -1.3606662 -1.0269651 3.399799 21.511688 17.684885 -2.9687 -9.611143 9.436878 5.83977 -3.1860232 -1.3528724 2.6326191 4.4428005 18.038456 -10.681037 -4.718656 -2.4773993 17.355692 5.0256143 12.138472 -9.052798 23.517416 -8.459139 3.0209925 -20.635433 -6.662093 -3.1451316 13.280689 6.2624636	Beta-D-Galp-(1->3)-beta-D-GlcpNAc6S-(1->3)-D-GalNAc-OH is an amino trisaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-2-O-sulfo-beta-D-glucopyranosyl and 2-acetamido-2-deoxygalactitol residues linked together in sequence by (1->3) glycosidic bonds. It is a N-acyl-hexosamine, an amino trisaccharide, a member of acetamides and an oligosaccharide sulfate.
135403657	1.7148209 14.771175 -0.6950849 0.7449049 3.8952858 -16.645947 0.074870795 9.738876 9.864004 4.8190484 6.7132945 -10.523475 -4.20535 12.771935 3.1105397 -3.1454089 4.280599 -1.979188 -23.712938 11.042129 -10.587629 -11.31332 -14.449497 -4.354043 -11.001407 1.5259039 -2.182796 7.580242 -0.7647829 -7.792403 0.5970403 2.227704 5.2951865 7.7324853 14.98034 2.4105515 1.5270822 7.651048 2.3520632 -5.004821 -6.609791 4.1129518 -4.5927906 -4.6228447 -9.991039 1.4052287 4.8358135 1.1267749 0.7693957 4.1480565 11.757385 -3.8482032 5.654711 6.6084127 10.549396 -3.957819 -1.5266404 -2.2436256 -8.410727 -6.509589 2.0665529 -3.6507246 7.078388 7.6053123 -6.362109 1.4829123 1.5503695 4.230357 2.5691578 0.6531382 1.981509 4.0143213 -13.918637 3.2320552 -0.29377258 0.83682084 -11.882484 9.892219 3.3888154 4.7553496 -3.3994892 -8.060822 0.28266108 4.413968 -2.6089082 -0.783505 10.47747 4.1538963 7.9015346 -7.449192 -3.7095478 -3.5023217 3.5614107 0.00081788003 -5.165649 -0.13199292 9.6319275 -2.7352054 3.0187812 -0.61262274 5.822524 3.4443853 -12.531818 -0.45525855 4.743463 -2.7294865 4.691589 0.6161605 3.578558 10.863252 -9.806099 -2.0842552 -2.3938 -2.4733922 13.594844 -3.358425 -1.0447335 -0.4883111 10.714526 7.445249 10.57477 -0.47956857 -21.46422 -0.9923538 7.467766 -11.244107 19.204527 7.8555217 -3.5724723 12.074562 5.018755 3.60925 -13.572363 11.56835 22.128798 1.0736127 9.682181 -0.96085393 15.123148 13.0034685 1.4432346 -3.5064058 2.634693 9.007747 17.837147 -6.986022 -5.0706053 18.579462 -14.612133 2.1274593 12.784268 2.1417298 -20.412537 0.13759029 -3.3827162 4.957585 16.48288 11.220154 11.427401 -8.128711 -6.0050907 -0.45936218 -17.99071 -2.670158 4.607908 -10.606087 23.812286 5.7033978 -7.171284 -3.444335 4.5666614 3.4956548 11.395658 -6.761549 0.9860456 -3.0035758 12.685019 3.4735165 6.2084417 4.44002 -4.7927113 -0.8660344 -3.029258 -3.37804 9.403699 -3.0627942 1.836665 -4.004147 1.4643619 -6.444185 12.305922 5.3538847 2.758966 -2.3310757 -4.5748453 6.619639 1.6870897 -5.111945 -4.6385183 -1.8626739 -2.8544888 -7.3281975 8.957192 10.605778 5.84908 4.909914 0.6509376 -4.529312 7.7985997 9.546608 4.2397494 4.6117597 -2.1212604 6.7070656 0.14594936 7.9590507 0.70993125 7.525249 5.591373 -2.6357844 -4.3134995 -14.210442 -4.0152793 3.823981 -6.8757153 -9.987151 -4.228954 -4.522667 3.0895348 -4.2912865 -1.5395671 6.9410186 -1.3871793 1.6951028 -4.0768065 -0.4858025 9.88174 -2.1824079 -2.2506523 -3.7925103 2.1854444 -6.467653 -4.6767898 -2.3176458 7.135999 -1.9554693 0.8425752 -5.320042 0.39069125 -2.3110504 6.611401 4.1745043 3.5191922 3.3850303 1.7487679 8.784475 -1.3878353 -14.86232 -4.1559567 -0.50321966 -4.251967 -3.868373 -2.8052926 2.6797922 2.0081732 -3.4382107 4.4997888 1.1383239 2.1548874 -1.4569774 1.054834 6.448472 5.975671 -6.1441956 14.017283 5.854878 2.4456346 -9.08194 0.58182186 2.3138056 4.09932 -8.107155 -4.387706 -0.08279365 5.6777864 -10.511429 -0.9516847 -5.30567 4.1514225 -4.0104256 2.9686806 -6.2307215 10.109049 -5.2366586 1.5871706 -7.378357 -4.8432693 2.9411018 2.3167236 4.3791504	Guanosine 5'-[beta,gamma-imido]triphosphate is a nucleoside triphosphate analogue that is GTP in which the oxygen atom bridging the beta- to the gamma- phosphate is replaced by a nitrogen atom A non-hydrolyzable analog of GTP, it binds tightly to G-protein in the presence of Mg(2+). It is a conjugate acid of a guanosine 5'-[beta,gamma-imido]triphosphate(4-).
5281159	2.124231 3.6822069 -0.3838004 -1.7454704 -1.1790354 -3.4070342 -3.353321 -0.5234194 -3.152077 4.1497927 3.9243577 -3.9713118 -0.91702795 3.040565 0.61972207 0.57052404 3.8888307 0.29512838 -6.419338 3.3480635 -2.4961627 -3.7508652 -2.177626 -3.5676107 -3.3374796 3.8211234 1.2231295 7.4282045 0.020436049 -3.1893942 0.5819072 -2.2106006 -1.0630734 3.5410006 7.024319 1.9087235 -1.457222 4.4882293 -0.9765322 2.30543 -3.5450215 -1.5528302 1.7548369 0.202435 -2.9658651 -0.32913458 0.8406528 0.5690581 -0.8477502 4.39932 3.3959098 0.27832 3.337185 1.5785403 2.489851 0.1427075 -0.06954047 2.2767603 -1.1407605 -1.5976995 1.4366535 -4.67276 0.04873938 6.204676 -0.12964576 -1.7822188 1.8457571 1.5018711 2.2285583 -4.9661922 0.07550681 1.0184938 -2.578981 -0.4123816 2.3395214 -1.6734829 -2.774574 5.622703 1.7971818 1.1119082 -1.5531528 -2.1694896 0.5413008 4.6554317 2.2884893 -1.9084361 0.5974105 -1.1916838 5.082897 -4.667305 1.9336147 0.98356074 2.8165147 -0.767715 -1.8702122 1.3270222 -1.221626 0.4885681 -0.17797709 -1.5829731 1.822681 -1.677397 -5.0262785 -0.5553576 1.4844538 2.4645536 -2.5244784 -1.167086 -0.5009489 4.9301357 -2.727949 -0.8116281 -2.6700606 -1.7289196 2.4698293 -1.5767102 -1.3050498 3.5805044 3.4693916 3.5933094 4.0943294 0.5703324 -1.3437223 -0.7899894 4.3068476 -8.670136 5.783704 5.4065413 -4.0596695 4.9275556 3.824322 -1.2888438 -5.1302223 2.632446 6.058721 0.46581328 4.3223915 1.5173682 7.2155824 4.2350287 -1.8016589 -0.95261097 0.7774037 3.1535268 4.354249 -4.655336 -2.3953724 5.7704315 -4.026084 0.73301035 0.24412614 0.18220721 -6.523168 0.24429156 -0.14197606 0.39455694 4.4829764 3.9178257 7.809389 -3.4426546 -8.414182 1.6762804 -2.8184936 -2.8836186 0.5854954 -1.745529 5.5819497 4.3080683 -3.5647244 0.9804692 0.030636076 3.6542149 1.590963 1.4170489 -0.6673268 0.36067745 4.4079914 4.613551 -2.3789356 0.09914303 0.18364476 1.753753 -4.370768 0.3044485 4.303468 -0.50521314 -0.72386783 -1.6836979 1.8547425 2.8576884 2.8616486 4.418467 2.0202963 -1.2578758 0.19158638 3.9663253 3.90894 2.3743656 2.697306 1.6981549 0.6034905 0.21048383 2.262878 3.3978755 2.2041793 -0.40320522 1.0982685 -1.7391715 -0.07427826 1.3057468 0.8455498 0.6461911 1.5528126 -4.5430613 2.6464038 0.5115238 -0.5381727 -4.611145 0.8621211 -2.1906419 0.57907575 1.3204023 -3.1851099 3.49659 -4.5390787 -0.98025113 -4.0894194 0.31645972 -2.904056 1.0580606 2.6372893 -1.4081928 -0.01318828 -1.2730132 0.5301237 1.0290128 5.143635 -0.25407913 -3.4957335 -3.1230612 -2.390915 -1.3183726 -1.3135374 0.987087 0.2583841 -0.22601956 -1.0057447 1.1242216 -2.1655746 0.99131155 5.648857 1.4584469 -3.054932 2.3109913 2.4686449 0.29731393 5.0765586 -2.2631054 -4.4374723 -1.6863345 -0.254758 -2.8294187 -2.4923701 -1.0959942 -1.097678 0.20487128 2.8178246 -2.7888687 4.6372037 -1.0162985 -3.1467414 -0.5818497 -0.032409437 0.27120867 2.221697 3.5013561 -1.5966344 -1.8286316 0.89472586 -2.8104675 -3.5874448 0.7064101 0.86811906 0.30467743 2.5633712 -1.5862792 -2.0851047 -2.414814 5.142796 1.9374708 1.555508 -2.599164 6.6968403 -1.7842664 0.38682824 -5.3575854 1.3034003 -1.2952368 1.9348174 3.6748197	(+)-cucurbic acid is a hydroxy monocarboxylic acid. It has a role as a member of jasmonates. It derives from a jasmonic acid.
6453244	0.7066021 5.975124 -3.5736277 -2.0955002 -0.53639257 -6.4915166 -4.6532354 1.9698437 -1.3737745 1.701781 5.296267 -4.755291 0.9874378 10.04889 4.4452367 -0.68474364 6.271339 0.6558657 -9.10136 4.1580663 -2.6207507 -4.5676746 -0.5438391 -4.143544 0.22948411 -0.40540966 0.38034403 8.554094 -1.5356858 -2.2642207 -0.46074665 -1.197082 3.870294 4.273106 1.4869119 3.225442 2.4075549 1.6197128 -0.9039041 -2.6705363 -1.8962082 2.4237063 2.194692 -5.950482 0.18773088 -3.8718514 7.4276185 -4.371516 1.2891328 4.4386744 5.657033 -0.3931905 3.3480287 3.2613099 -2.0365644 2.2081127 -5.0224886 -3.8950157 -3.4754848 -0.5158533 -0.2002267 -1.2539717 -2.6610882 2.6733975 -0.965144 -0.89704376 0.3320856 4.1205115 -1.5504415 2.8206325 1.9725587 0.9906827 -1.1816721 -0.44285375 0.14901811 -4.0444984 -5.445945 8.392401 6.9003625 6.3591695 1.9536216 -3.4797878 1.0770777 0.2771934 -1.0058858 -2.5285275 -0.1728825 -5.3603415 7.70147 -3.2243176 -1.1644374 -5.5055118 -0.57407326 0.7207041 -0.06136361 2.9618027 0.48237777 1.7460041 -4.858849 -0.4498016 -0.53306144 -8.447289 -6.8220735 -1.8359438 5.141157 2.094124 -0.8584458 -4.0590706 2.219204 -2.2128713 -2.779043 -2.4867752 -2.6255505 -2.1924226 6.704515 -4.7875013 1.9395869 -1.9684796 1.7746882 6.0077415 3.1101243 0.43873504 -4.5505066 -2.375994 8.335457 -7.353077 5.0708175 2.6546032 -2.795641 2.9261274 3.0689583 1.0367924 -7.6696258 0.095688015 9.471569 4.7104254 -1.4221513 -2.8425002 1.559596 8.163433 -2.8071833 -1.3282143 -1.6984764 5.085486 8.084488 -5.1237187 -1.9947456 0.8829178 -6.4699025 1.4280301 7.5866375 -4.258668 -13.956574 3.1908584 -2.2158508 -0.06068731 4.764638 0.3407529 -1.218122 -8.369202 -2.752152 1.1720587 -1.9575872 -3.3865469 4.5673876 -1.6266599 9.728941 4.92603 -2.8041773 -5.8331847 -2.4504278 0.76229864 5.9343324 -1.4402326 0.85548055 -2.5923734 2.4191337 1.0200167 -3.2976482 3.7031512 4.8282304 -1.1060396 -8.132879 -3.2252963 2.428318 -1.5511763 -5.5650053 2.1825233 -0.25507098 0.9509529 3.5348852 -0.608651 0.77977604 -0.72807956 -6.253549 -1.2610823 4.364745 -2.6771116 -0.98448586 -0.25805694 1.8399279 -8.793364 2.5335271 4.3526855 0.14917326 0.731518 -0.65253997 -3.0337446 5.556735 2.0034628 -0.48699516 6.3287306 0.3293148 -1.7936454 2.9878979 0.5483553 -0.14338513 2.540084 -0.40888566 -3.3228564 2.8836815 -8.200665 -4.3076825 -0.9112697 -5.428087 -2.4318867 5.521262 -2.5265567 1.6387237 -3.916265 4.8498487 7.445439 4.2817364 -1.1528723 -3.0216584 -0.8790851 -3.3344266 0.20138615 0.9564414 -3.9514096 -0.5288646 -6.315905 -6.1663723 -0.18801144 0.41685683 -2.0338352 2.2609148 -0.08478839 -2.1844692 0.31410107 1.7580341 7.1959558 2.3108306 -0.091620244 -2.9146101 0.1752917 4.2213616 -5.524291 0.1517255 -4.3245683 -1.7671382 -4.16589 -5.0857286 2.4475186 -7.4489155 0.13595933 -0.09573758 0.4454116 0.6854664 4.7284336 3.494535 -2.3233976 1.6946057 8.622155 6.755002 -2.9418907 4.216846 5.31702 0.94684464 -0.9620351 -10.619358 -6.147241 -5.510239 6.6578107 4.837476 -5.557114 1.740018 -0.5116131 7.759585 0.7684416 0.019230708 0.6420651 7.026639 -1.099463 1.1393294 -5.6557326 3.3879428 -2.2245529 0.7460017 4.6599064	(2S)-8-methylpinocembrin is a dihydroxyflavanone that is pinocembrin substituted by a methyl group at position 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one. It derives from a pinocembrin.
10073779	-0.07686365 8.09896 -2.0812252 -1.8918806 -0.973954 -14.655743 -3.0143611 2.0580468 6.5083523 2.2912261 6.0844913 -9.498589 -2.8706908 16.932922 7.605865 -1.2728485 10.819278 -3.2180774 -22.061535 9.187732 -4.0895786 -12.929907 -3.966111 -7.515922 -3.439946 1.0225358 1.6695391 13.425623 -1.6185417 -4.0429544 1.6511247 -1.5377392 6.9167585 9.408038 9.767293 4.072204 -0.998391 6.1390333 0.7829173 -3.1541357 -5.3919144 2.646327 -0.09976104 -8.295432 1.4219428 -3.6265395 7.3804545 -2.2234933 2.9799893 14.15337 7.9282546 -2.1208055 7.6081696 5.1436696 4.8660293 4.050541 -7.121123 -0.38853273 -3.9188085 -1.6295272 -0.52242386 -5.3155107 -3.548912 4.4644456 -3.7301815 -2.606131 2.3755994 7.670331 -2.9630573 -0.2663076 3.725789 1.202761 -4.3578267 1.115962 -0.318137 -7.819404 -13.208112 14.824642 8.762815 8.054373 -2.10719 -7.897468 -1.9065895 1.850941 2.0925848 -3.0227518 2.2767417 -4.078852 11.227477 -6.3547783 -2.2791326 -5.325743 -1.1685994 0.83475673 0.1878056 0.8154211 5.123764 4.595057 -4.65864 -1.4527965 4.197308 -11.382053 -14.267724 -2.2157044 9.585516 4.138406 -1.2978759 -2.8095984 3.1968012 -1.738503 -6.649015 1.6799473 0.2267108 -3.6697066 13.0155735 -9.171421 -0.71947455 -0.89653075 7.0235515 10.58684 8.619145 2.3615513 -9.846388 -5.1359315 10.557011 -15.753892 12.738201 5.3527927 -10.185244 6.975605 2.2088473 3.0993304 -13.239255 5.6350517 20.42583 7.378826 2.0967708 -3.1668026 9.975723 15.585893 -7.3841777 -2.5133486 -1.254765 7.3026605 17.06658 -8.700796 -6.3425045 7.209175 -11.943975 2.2777421 11.287814 -1.8988326 -20.444828 4.532031 -3.0777843 3.6793396 13.592863 5.1578856 6.751717 -10.518457 -11.259666 2.5374057 -5.068489 -4.269669 8.098283 -3.4266376 21.789007 9.406264 -5.978184 -6.2549644 0.5620594 6.301944 9.698935 -3.683003 -1.4267399 -1.0278476 7.5990696 7.095778 -3.8072479 4.3384814 -0.7482754 -0.9657927 -12.960683 -3.8469286 3.5537918 -5.13864 -4.151732 -1.0804033 1.8153076 1.6898495 6.67979 2.7175505 1.7314899 3.1907835 -6.35069 2.7051177 3.8383367 -4.038526 0.6686962 -0.0599413 2.8850505 -8.674387 5.787583 9.776954 1.4872806 -0.4737624 -3.1165433 -2.4608407 5.6004205 5.2458606 -0.025905412 5.7346735 -3.2200296 -3.5688417 0.8397492 3.5876245 -0.012752727 3.2518725 2.09934 -6.337068 1.1406126 -9.290438 -5.3162603 4.146955 -6.636085 -7.4545608 2.5522938 -2.285816 4.0070124 -3.3995368 5.929439 8.845995 4.5367665 -0.72550404 -4.2112284 0.09931505 2.459276 0.1168164 -4.3392553 -6.2782774 -2.0315425 -8.043617 -6.519281 -0.99212474 5.073202 -0.40604874 3.5273833 -2.478476 -2.3853524 -0.6460114 2.372264 8.141443 -0.5518552 2.7700372 0.29759735 2.8036327 4.485003 -12.27575 -2.486784 -3.0113156 -4.327657 -8.010851 -3.216126 3.2313228 -7.4419904 -0.5700376 3.8863974 2.1924868 4.018731 4.1832294 4.465815 -1.5106091 1.8018739 10.257537 13.176385 2.9773488 4.7292514 3.1920996 4.184119 0.5763385 -11.145986 -7.7455773 -5.72588 6.231044 10.267501 -10.091326 -1.1631346 -2.142356 13.778954 2.6716154 1.5946655 -1.140966 15.79202 -2.066639 2.5137134 -12.359966 3.1185298 -4.1636143 4.6271224 5.680894	Myrciacitrin III is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 5', methyl group at positions 6 and 8 and a beta-D-glucopyranosyloxy residue at position 2'. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a trihydroxyflavanone, a flavanone glycoside, a monosaccharide derivative and a beta-D-glucoside.
51351671	8.138401 10.999795 1.2508123 -9.549241 -1.1943831 -19.011944 -6.9677815 3.8826554 1.0533185 14.029668 9.134863 -16.962032 -3.2268 11.521507 2.8382137 -4.422669 7.9377923 -2.471658 -24.600948 11.503149 -16.621126 -15.469924 -15.843913 -17.151398 -15.831298 12.593164 2.8696148 28.052504 -7.2162952 -13.0774765 2.0900507 -2.565262 -3.1995409 16.02338 24.95154 3.9988122 -10.766887 20.807201 -8.189952 7.862591 -11.014016 -5.236888 11.068955 0.68236136 -12.851159 -6.3193645 1.7998328 2.8557117 -3.0971353 20.729689 15.128217 -2.616371 15.058642 4.310566 14.205293 -1.2272857 3.48314 8.121757 -2.5478756 -3.362964 3.5571358 -22.52407 -2.0553482 26.651321 -1.6366892 -1.548226 2.8372996 5.488703 3.5962627 -8.20214 -5.183959 4.0236907 -13.47708 5.8593884 2.1872625 -8.047316 -11.219079 18.975971 3.1959035 7.3407025 -13.642557 -3.2615075 -2.385313 15.607381 7.8287315 -9.3071995 10.355421 0.033386134 26.933075 -12.406922 4.305004 4.281518 1.7814245 3.6205595 -2.8286157 1.7923433 2.144379 1.7707597 1.1675961 5.6725755 7.3829265 -3.6340292 -16.463882 1.6398927 -0.5241296 10.432035 -6.465488 -6.086215 -2.884464 19.213518 -16.028597 8.051148 -3.2933574 -1.061897 9.780834 -9.81614 -3.1430216 4.3199296 15.380682 20.174454 17.776781 8.66077 -13.463321 -3.6431723 12.574527 -33.259064 24.599659 16.692661 -8.51107 16.405413 18.158716 -5.0679965 -16.067085 13.111574 20.77194 1.9816202 10.6679325 8.094883 24.906656 12.284832 -16.526087 3.1141174 2.8244743 11.981214 19.731804 -21.845722 -13.144675 20.672535 -17.621525 3.9203136 2.3016798 -2.309094 -14.89383 6.9277897 -0.7433596 2.6833 14.575865 18.02256 26.252083 -6.3005595 -23.816364 4.8773966 -15.317235 -13.112559 -3.1971993 -2.5714993 23.592367 14.275213 -12.504605 3.3855858 4.3796015 15.681019 1.4579606 2.8487616 -5.361864 -5.024543 17.147429 18.464457 -17.125124 -12.2740965 -3.5315092 10.308705 -13.380535 -0.26171088 13.7085905 4.972677 -2.8786561 -3.3617764 9.289787 13.06764 12.023678 20.90872 2.9495075 -5.682383 1.1060189 4.6691933 5.980984 8.455358 9.487481 5.5601645 -2.6613858 -3.2901716 12.416025 17.16234 7.47566 -0.83465576 2.691526 -0.26118737 1.8356878 9.015615 -3.7165878 -5.4186573 -5.298495 -15.89723 -0.27528745 7.4495144 -6.8262143 -5.7147017 7.874256 -4.4680223 0.98831195 -1.2400414 -9.376904 8.089983 -19.289248 -9.002253 -12.489761 2.6343396 -5.1793523 15.858058 1.1236416 2.5808442 0.7333626 -7.3817625 4.107445 5.653346 21.100191 1.0819157 -7.334066 -9.119963 -8.088939 -3.966494 1.4940555 -1.5704672 0.4725026 4.131332 3.9865308 -2.515311 -8.020436 -1.0487728 10.211574 1.9640392 -5.2576847 5.831075 3.0599275 8.733037 12.140695 -17.578716 -7.791724 1.2420578 -6.853615 -4.5978756 -6.7774725 -4.9944015 2.428084 -4.562897 7.6103296 -6.3640003 16.976122 -3.477212 -6.6728325 -7.0684657 -0.6302053 11.549786 16.643343 11.568652 -4.3887525 -8.771669 7.9552393 -10.797862 -14.25121 -6.7712502 -2.906018 0.45715103 13.921051 -6.116954 -12.131814 -4.9673395 20.95122 10.557886 13.750436 1.488925 24.33115 -2.3537245 1.2014298 -23.863861 4.7790766 -5.323856 7.7364936 9.913784	Cholesteryl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside is a cholesteryl 6-O-acyl-beta-D-galactoside having 15-(ethyldisulfanyl)pentadecanoyl as the 6-O-acyl group. It is an organic disulfide and a cholesteryl 6-O-acyl-beta-D-galactoside.
91666329	2.9813936 8.9056225 -5.309745 -5.7936807 -8.082767 -8.509759 -9.98739 1.6147782 1.184565 12.073514 9.796435 -5.9987493 2.4592564 16.193592 6.973654 -1.6328173 12.756031 -4.8444943 -16.737022 7.9632382 -3.9565394 -14.798684 -8.480446 -4.5368977 -9.05454 -1.8552649 2.6313963 18.544382 0.1262101 -10.975362 0.19015963 -3.215374 -2.6006947 6.492036 12.890221 1.4687579 0.54311246 8.494006 -3.8861237 -1.0903543 -4.579916 8.81244 11.993277 -7.228785 -1.3478005 -7.9546943 2.832219 -3.6292787 -1.1015742 8.771834 14.040006 -8.125818 6.9570637 1.2388045 5.808667 4.107348 -6.459306 2.9969277 -4.0628834 0.6006709 5.7978244 -2.6850743 -5.671371 14.651143 -6.627559 3.8521144 3.4472895 4.4376454 3.55721 -3.4610553 -1.013592 6.219099 -12.177212 -0.31279463 0.06405908 -4.7138953 -13.698654 12.669199 7.945631 12.944384 -5.416 -1.5694833 2.5111015 8.787654 0.10572103 -6.2393546 2.4150124 -8.008195 15.373871 -4.8926363 -1.3774816 -1.4248432 1.1853883 4.9860625 -3.80698 2.3763103 5.1686044 1.0793205 -8.515581 -4.436827 4.6449757 -12.538542 -11.654098 -1.0695796 5.787745 4.336159 -2.9305289 -13.675194 -1.1979494 5.940343 -5.7973857 0.18834257 -5.1768937 -3.9418383 9.235891 -6.712467 3.1437664 3.012458 6.363452 10.18002 4.0899982 -0.31959236 -1.6594276 -3.6193244 10.9091015 -18.883884 12.832241 5.404584 -4.086793 7.969777 7.91829 0.7039125 -16.77553 7.023857 15.08572 6.514952 0.9752723 -2.3416634 11.918427 13.6855 -5.2958198 0.1454075 -4.485411 4.015388 13.211998 -15.802659 -5.4512653 6.050528 -11.387637 0.48738176 1.404187 -4.5726914 -17.685268 6.513932 5.566705 -2.2832718 6.9121637 7.6993146 8.878596 -10.663683 -8.746381 4.377332 -3.9800007 -4.96914 -2.7543848 -0.97560936 14.951479 10.2241335 -14.300979 -3.589383 2.6466372 9.353936 3.8864992 4.8632655 -1.8069595 -6.3880672 6.452847 8.956826 -3.0769897 0.87938344 3.2230434 3.8779173 -12.21638 -4.63546 3.7887495 -3.8406782 -17.116186 4.49466 1.2899058 0.55687505 10.807688 6.303753 2.7944345 -2.7940443 3.424727 -1.8177348 11.561539 -2.2536592 3.300812 6.068936 0.8534557 -8.019756 5.078444 11.186259 1.5470823 0.70759434 6.3874974 -5.497282 9.174897 7.1980543 0.47124332 4.7020383 -1.7403578 -7.5291147 2.901749 3.3633728 -1.5825195 0.2541465 3.3500159 -1.4843004 3.9236388 -3.605902 -8.076883 2.4918747 -9.563334 -3.496867 -1.714491 2.9804437 2.391474 3.7639737 5.790533 10.736719 6.897687 -7.965593 0.14399439 1.3936455 0.7396629 -2.4666538 -6.129958 -9.995718 -3.7982953 -0.2780223 -3.5629106 -0.08395624 -4.144977 -3.383925 -0.620414 1.3958201 -6.4463034 -5.624768 1.593734 7.5552483 -1.8783934 1.410222 0.6312375 4.9645395 5.3880086 -5.63479 2.541595 -1.2180526 -7.5088477 -1.9853553 -10.170024 -5.054125 -9.602325 -0.9824003 1.963815 1.725052 2.1983924 -0.86112577 -0.9158013 -4.9718328 -1.366155 11.392258 5.861181 -7.538352 0.735922 8.663224 3.0620205 -4.117367 -17.149794 -4.176534 -5.0775867 8.815309 1.7221981 -8.224331 -4.3529706 -1.1786971 7.575881 5.475836 2.8625722 -0.98677295 15.13503 1.6609857 -2.5065439 -15.024493 4.7873263 -1.5698216 0.08122313 9.394111	(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-15-cinnamoyloxy-3,5-di-O-isopropylidenelathyra-6,12-dien-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a cinnamate ester and a lathyrane diterpenoid.
21723446	3.9881773 8.617937 -3.8674128 -1.6665211 -3.456389 -7.65882 -10.993948 0.32395107 1.920569 5.899624 4.759137 -5.3107533 -2.4934766 12.067247 1.7651935 2.1367507 9.313882 1.195956 -5.5233335 6.3084188 -4.153846 -2.7459826 -10.6335745 -3.3517404 -4.9701533 -0.07015243 -0.65780777 11.711772 -2.402431 -4.5699344 1.4808873 -3.00171 1.0593432 4.707305 5.5241303 -1.2979205 1.1282622 4.1003313 -5.6595397 -1.8284907 -6.1484165 4.3005476 11.288479 0.49499142 -1.0220217 -5.004216 5.129862 -4.4220743 -3.4718015 -0.41087162 6.812941 -6.2459507 3.5367453 -0.7211345 -2.4952078 2.9305582 -2.9627972 2.5070393 -4.296437 -1.1462865 5.4179325 -3.1787305 -6.305861 9.510389 -1.6716713 -2.676535 -0.5304311 2.8088892 -1.4361799 0.4816995 -2.959893 1.6202592 0.12765223 -0.09843232 4.3370423 -3.88809 -2.67538 10.431822 7.9524527 7.5036273 -0.050659746 -3.6147618 1.5773903 7.422125 -0.7155012 -6.5144086 4.029198 -3.9456818 13.308075 -6.726955 0.60501975 -3.2650673 -2.5223894 0.74878997 -5.9782095 4.9949365 -2.829052 -1.0374831 -7.920356 -0.6440388 -0.63706475 -6.7621746 -8.548302 1.1348332 7.3772507 3.5709143 -1.2853546 -7.635775 -4.3860745 6.9821134 -2.1169546 0.19067574 2.296232 -1.6691254 11.86744 -5.3821096 -0.87157774 0.32522163 5.746501 5.95377 0.19044407 1.0763738 -5.865787 0.13301612 9.79047 -10.118021 8.470031 6.213425 -1.6421909 6.147982 2.5078967 0.026809685 -11.050076 3.9929001 12.191258 3.9769475 4.52856 0.84562206 4.2688646 7.2706733 -2.127129 0.5631263 3.436818 2.926428 5.117779 -2.8451927 -6.687958 7.3336697 -3.690923 1.4447926 4.2326922 -3.6874046 -7.22581 0.46859092 1.1380408 0.019394752 4.304886 3.4806542 3.5265462 -3.752891 -6.3498573 -1.0636864 -9.82108 -2.073312 -5.716719 -4.617938 14.342036 3.1500783 -7.809443 -5.1534486 -1.1345816 -0.811671 7.2713914 -0.83341086 0.92207193 -1.8127733 0.3628847 6.1336474 -3.9140308 6.4153233 0.5585524 3.4627912 -8.284626 -3.801462 4.425524 -1.7758579 -3.6406412 3.3527384 -1.1550825 1.6677947 9.162821 -0.38121694 2.788144 -2.6993923 -1.7861946 2.927101 5.5118656 -1.5717742 2.5651822 3.9830182 5.5188746 -5.248612 2.4448757 5.506158 7.0171347 4.815655 4.77095 -5.3710427 4.094452 5.94769 2.9652255 0.43881124 -2.5664852 -1.7242658 1.9630655 2.237204 1.0931089 -2.421306 -2.90271 -0.8300869 7.031061 -11.126687 -3.4024749 -3.6327424 -4.9398026 -6.283107 1.1415349 -3.612859 1.0693913 0.5678558 2.7728834 3.2347155 7.18404 -0.031790316 0.75424635 2.5620368 -1.6005028 2.8053088 -1.1662236 -4.7338605 -3.180749 -9.124668 -9.026646 2.497667 -3.976718 -3.2079775 3.189022 4.118592 -4.044531 -3.7885995 6.1761312 6.9596715 2.7734513 -0.34826025 -2.2502697 3.8221295 4.176712 -4.8474503 -0.6172579 -3.6137817 -4.4832926 -1.0055217 -6.4014707 0.857241 -8.182929 -5.827378 -0.8603133 -0.6289766 2.8090653 2.1589544 2.0235145 -2.3628368 -2.8555975 10.890862 10.607964 -3.7120304 0.6831971 1.8218621 -6.579877 -4.571497 -11.568828 -5.3982706 -5.9289107 4.6676826 2.246368 -7.6170144 -6.6791725 -0.35193518 5.9749327 1.7257202 1.3530151 -1.5992193 13.75426 -1.0222492 1.7051315 -9.165397 3.3960552 -3.357562 1.1665046 6.32718	Pseudostrychnine is a monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound, a delta-lactam and a hemiaminal. It derives from a strychnine.
5718180	0.17464927 4.0583577 -2.9551444 -4.4677787 1.6564696 -3.323955 -3.9962616 2.3794427 -5.2464657 3.63893 3.4162648 -3.8980453 1.7556294 -1.9448144 0.34824055 -3.343979 1.0289232 -0.7718147 -6.664333 3.306884 -3.2827556 -4.2307954 -1.7513211 -5.777926 -1.210694 2.0154223 2.1321228 4.0604286 -2.8656006 -5.3286653 -1.650038 -1.6784471 1.9492512 5.378521 0.38305736 4.30966 -0.5550715 3.7429216 1.1915686 3.5402985 -2.9452007 0.61125493 -1.0355086 -1.0873499 -3.7862668 -1.3327276 3.129819 -3.3985968 -2.1963508 2.167258 3.441565 1.3197465 4.2891006 3.0147629 2.6896064 1.1025008 -0.17796378 -1.9399179 -2.2801976 -3.0369337 1.1048441 -2.0495892 3.7978911 3.119295 -2.9849987 2.8441203 2.301873 1.6866543 -1.1653532 2.223361 1.9887893 5.0835066 -7.013733 -0.70910674 -3.822494 -1.5918978 -4.4313846 0.16321868 4.427619 5.4830937 -2.0793545 -4.167979 -2.2365322 3.90336 2.6061585 -1.7914059 0.58364296 2.0811994 6.0741367 0.18065292 -3.4435549 -0.17155546 -1.9114472 4.6863823 -1.7700536 0.4656364 1.5772988 -1.8209699 -1.6427435 0.8508413 3.673198 -2.1672657 -4.3252306 -2.6725445 1.8187575 -1.24715 -0.23428205 -2.385434 -0.40901002 5.2695646 -3.8151464 -2.615953 -6.163569 -0.78926915 1.7527695 -2.1278188 3.483581 2.683877 -2.6297543 5.0133357 2.9678674 -4.5282946 -1.9390378 -0.28987196 3.661076 -5.5943737 7.6185985 4.751578 0.8582274 4.782984 6.3308215 -1.1181531 -5.6322246 6.7994213 3.8305466 -1.8926244 -2.0058997 -1.6687089 6.499607 2.2551806 -1.7602625 -1.4610543 -0.10411945 2.6925712 5.576233 -8.201869 -2.0323138 4.681245 -7.424905 0.9637632 3.5831435 -1.5939753 -2.2102711 0.8879591 -0.4943056 -1.3150467 5.62381 1.9321401 2.7611473 -5.225616 -4.9234667 -1.4861689 -4.610916 -3.5311637 3.2089152 -4.242472 7.852851 4.1499333 -3.7062206 -2.192095 -2.5118515 0.8610369 5.3496494 0.44160336 1.6941406 -4.028006 5.9168124 3.548098 -5.0956287 -4.7372684 5.051537 -0.15600722 -3.1142385 -0.56957513 4.041551 2.015012 -4.7089987 1.8736222 0.31840098 0.8291558 8.822824 1.9116834 1.3051019 -1.3784124 -3.9637842 -1.3914785 3.2991533 1.3940834 0.72841346 -1.7664032 -2.3188896 -6.5228553 1.8532007 3.645217 -1.4701529 -1.1099347 1.3484858 1.3619046 3.5522773 2.5034597 -0.86730206 4.3478527 3.6843324 -1.1408696 4.788346 2.888066 -4.3648977 0.615019 -0.4681174 0.45072728 2.106061 -1.4516315 -4.402405 -0.4862656 -5.8479295 2.272777 3.080866 -2.0757623 -2.851441 -0.47941977 -0.087001264 3.3114808 -3.2940035 -2.8992217 0.38461086 3.8568804 0.6158813 -0.9451148 0.22621942 0.7758424 3.92292 -0.7779052 -0.59874153 0.047600687 -0.80497324 -2.7497542 3.5941644 -0.022462308 -2.3942783 2.4889557 4.1013694 2.876194 1.4497719 1.0092068 -4.0174527 0.28855494 4.768136 -1.2305851 1.7458576 -4.6830077 1.0672061 -4.8096504 -2.648791 0.41823497 -0.9597744 -0.46188778 0.42878836 4.5588856 3.093228 0.62035394 -3.0355835 0.2887868 4.1066456 4.726859 5.024871 -5.4006643 -0.096146144 2.9813907 -0.943721 1.07499 -5.460156 -2.5133655 -0.95941776 1.6308529 3.705593 -1.2592542 3.2972875 1.1304151 1.3642238 -2.340375 5.8744564 -1.4813681 2.2378104 -1.675406 1.1260885 -5.309819 2.1478062 4.4094357 2.3774326 2.3218994	N-[(5-acetyl-3-thienyl)methyl]-2-chloroacetamide semicarbazone is a semicarbazone obtained by formal condensation of the keto group of N-[(5-acetyl-3-thienyl)methyl]-2-chloroacetamide with the hydrazino group of semicarbazide. It is a member of thiophenes, a member of ureas, an organochlorine compound, a monocarboxylic acid amide and a semicarbazone. It derives from a chloroacetic acid and a semicarbazide.
12314056	6.6663923 5.167711 -1.7345394 -2.0301974 -5.664652 -7.013113 -9.687783 -2.4500976 5.0893545 11.151612 7.517447 -3.8047626 -3.546688 13.746467 4.109936 2.6857054 14.453676 -2.717102 -13.371259 7.469617 -6.6745443 -13.758192 -13.194445 1.354602 -11.722688 3.1773653 -1.2310222 17.278074 0.09937763 -8.409226 3.596999 1.9550523 -1.3579997 7.3687687 15.175371 -2.9198887 -2.3731036 7.111706 -8.342715 -2.5874183 -9.1134 5.371659 16.048422 -1.1671919 0.897156 -6.424763 2.9208193 -2.3973477 -3.4207451 7.5876365 6.7265244 -8.538584 8.490392 -4.060057 3.9872913 11.652735 -2.2380288 11.00193 -2.592749 0.87323064 10.174318 -8.638825 -4.739066 17.203028 -4.615905 -6.2725816 3.4131653 6.1725154 3.8816798 -5.6209483 -7.9307294 2.281621 -8.16158 0.020001529 7.7493443 -5.6722445 -2.853624 12.543502 4.202386 5.700836 -5.39138 -1.2359563 1.2767591 10.49327 2.2795014 -10.115376 7.0594835 -6.6820807 15.32577 -6.680867 5.232151 -1.4696847 -5.334286 2.1534665 -4.817299 6.837371 -2.4695473 1.8297663 -3.7532356 -3.5256062 2.6343496 -12.654995 -10.311283 1.1104466 11.846433 6.941947 -7.6929045 -10.371712 -7.6636176 9.788914 -9.857238 4.1782637 8.04157 -1.3815835 13.189299 -8.386689 -1.4208586 -1.0151767 7.8212132 8.261105 2.807352 5.1732593 -5.146676 -2.1333683 11.367934 -15.484344 12.727164 4.924274 -7.410406 11.356138 0.8124487 3.943984 -13.234554 5.7530446 13.718659 3.538925 7.0098896 3.9786787 9.618891 10.274293 -5.086197 -0.19459563 1.0271287 4.7188287 -0.4594592 -5.4595885 -7.9699655 8.067373 -8.1065 -0.20850717 -4.762105 -1.0588495 -6.6861567 3.4460397 5.3537474 -1.9012837 8.581033 5.765675 8.215759 -5.405445 -8.866231 0.69030005 -8.602258 -4.505956 -13.093651 -1.5400503 13.795769 4.064809 -8.19967 -4.3255568 1.4186137 6.1383867 0.65758437 0.3784859 -4.9352326 -2.8778734 -0.45374224 10.026555 -1.5269738 4.6895175 -7.582494 6.115764 -10.951424 -0.060985833 6.685462 -0.25626922 -2.7234476 -0.050135806 3.1940892 1.700355 9.018234 6.3037457 5.05565 -5.359604 5.3525567 2.3748522 8.944179 -1.3798118 3.8049982 5.2430553 5.716221 2.0176966 7.0307083 11.431201 7.151369 6.2696304 4.0579686 -1.2695807 1.0403471 6.7098947 1.9909254 -3.6506305 -7.565251 -9.500604 2.3606887 4.868167 3.797349 -3.659663 -2.8211188 1.2586676 6.803768 -9.553601 -3.3200545 0.28214365 1.5370264 -10.655123 -5.7896066 0.9014314 2.0493882 7.1273646 -1.3594427 -2.6898367 7.910707 0.09432851 1.4222684 3.944345 3.809281 3.0381262 -4.315001 -11.643659 -5.5709143 -2.4845896 -7.3288054 3.1403844 -5.2610745 -2.2682302 -0.58341235 5.244169 -2.6977563 -9.47713 3.816446 1.2625457 -2.872622 5.8484273 0.9828507 9.922612 6.3124967 -5.954502 1.1189172 3.0461376 -10.6520405 3.7027788 -5.867988 -0.45890743 -7.334035 -7.8236685 1.595254 -4.4795184 6.9367166 -0.81390965 -1.0709453 -3.026578 -6.3064322 7.627429 10.780253 -2.5538764 -2.4918084 -0.86762637 -4.887418 -5.5881057 -12.084265 -5.3841677 0.7661517 4.5707884 -0.3472185 -11.502341 -17.13044 -1.9728171 13.151518 6.41024 2.4849234 -5.175492 18.086956 0.9691828 -6.1749334 -14.859521 1.8859481 -4.8617306 2.7720861 6.8486385	Pennogenin is an oxaspiro compound that is spirost-5-en substituted by hydroxy groups at positions 3 and 17 (3beta,25R stereoisomer). It has a role as a metabolite. It is a 17alpha-hydroxy steroid, an oxaspiro compound, an organic heterohexacyclic compound, a sapogenin and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a spirostan.
1492348	-1.5521142 2.407355 -1.3666593 -0.1666632 -1.8152815 -3.6074772 -0.147185 3.016754 2.7288537 -1.4247371 0.5876138 -2.4684157 0.7046098 4.643786 -0.5711991 -1.7109867 0.6471902 0.95440525 -5.00766 2.6107318 -3.4373891 -2.9970317 -0.77606475 -3.1388097 -0.88583386 -1.5925958 0.33777976 1.888484 -1.0997467 -2.7153585 -1.5308827 -2.6747956 2.9134474 3.6136005 2.3926122 3.8373642 0.61943614 1.1085076 0.1952858 1.2339898 0.8967917 1.21562 -0.43297583 -2.587663 -1.0449777 0.4598148 2.1481972 0.212369 -0.04174021 0.20730522 4.355133 -0.9703383 0.32811972 3.5497375 -0.22875743 -2.0439715 -0.11978852 -3.9207568 -2.2317505 0.76072747 -1.4064115 1.5375495 -0.48232076 0.39215162 -2.2579832 1.7456585 0.26900852 3.4951138 0.28088713 0.105985224 2.132982 1.2895826 -1.9788463 -2.4995883 -2.3466055 -1.7167714 -2.9629753 1.9906447 2.8440862 3.8770065 -0.20770983 -4.710138 1.4078364 1.2364584 -0.9477576 -0.86547256 0.023162425 2.1277058 0.90445644 -1.7655052 -1.9427377 -0.28520006 -0.06124621 1.8949332 -1.3086908 1.74123 0.602544 -1.0671648 -2.4604664 -0.33751848 -1.0600457 -1.7893833 -3.867123 -1.4332126 1.8666776 -1.4221498 1.2211999 -1.7866563 -0.97466785 1.4487997 -1.4209707 -2.731664 -1.7807227 -0.96026385 4.0453024 -0.71924525 2.7221124 -1.2226615 1.9611266 2.9116073 2.47036 -1.6739721 -5.2739396 -3.4792407 2.989217 -1.8085449 5.3829703 1.9016992 1.1259649 2.1808784 3.3695898 0.34041393 -5.399491 1.8775105 6.1284347 1.6308236 1.74492 -0.640856 4.385225 5.162717 0.61494845 -3.1511273 -0.07883176 3.894885 5.089066 -0.38752472 -0.13020453 2.61002 -1.158948 -0.56182194 1.7581837 1.176227 -8.851996 -1.5548784 0.4896417 -1.1792637 4.566493 -0.95451415 0.31919628 -3.5442271 -1.7055926 1.2137133 -3.7299209 -1.546968 2.2520828 -5.255522 4.6354246 1.5626649 -2.7648392 -0.5702977 -0.89150584 -0.77597207 3.2328 -2.1206486 1.7015805 -1.0919834 2.434304 1.8160021 1.9803507 1.831112 2.2229245 -1.220828 -2.1158125 0.18646534 2.0506606 -4.1996007 -3.1383538 2.2947803 1.1724344 -1.0988883 5.5235395 1.9595534 0.5634206 -0.67338264 -3.7303371 0.86152226 2.6585948 -1.6222486 -2.0242763 -1.9530617 -1.4765253 -3.5392628 2.0628088 2.9637134 0.16691162 2.3928323 1.9052536 -1.8844556 3.1422043 1.6941055 0.7480023 2.3170745 1.0588133 2.1666927 4.492646 0.02374556 -1.022738 0.49353886 -0.9549118 -0.25001526 0.3137825 -3.9781532 -3.5253174 -0.5998987 -4.1650653 -1.7755797 1.9756672 -2.4657998 -0.66234237 -3.912035 -0.21441025 3.080867 -0.3149572 -0.2478924 -0.91065776 -1.1214346 1.6047196 -0.6770545 1.4596336 0.19295144 2.6519055 -4.277856 -3.024282 -0.57838583 1.175678 -2.2780929 3.1379678 1.4570663 -0.60011655 0.7031679 4.7194204 1.3659421 0.43955424 1.1685898 -1.9262466 1.1049309 2.1693244 -3.3715863 1.204076 -1.8288682 0.19148523 -2.492328 -3.4679558 1.561281 -4.573425 0.7048984 -0.91997695 0.38867605 1.4467903 -0.23762868 1.9100993 0.4735734 1.1311151 4.620001 2.5072398 -0.5780365 3.1147637 0.7027335 -0.821747 -2.03506 -3.368573 -2.2424593 -2.2265024 1.3521047 2.5090728 -1.9643521 -0.48939997 0.024017915 2.5072339 -0.67382616 1.6075188 -0.45256627 4.250045 -2.5280166 0.1403908 -1.8514832 -0.39723092 -0.81440216 1.5053169 1.5953285	Orotate is a pyrimidinecarboxylate anion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a uracil. It is a conjugate base of an orotic acid.
86289504	-4.2708764 9.397091 -3.3360043 -3.86903 -6.1511354 -17.260616 -6.468353 -0.99184316 9.348711 3.7740555 8.552167 -12.31718 -4.1246457 20.79537 8.327943 -1.5692637 14.337168 -3.6795933 -29.216558 10.153836 -3.296283 -17.869156 -3.7386522 -4.955521 -5.3649473 -1.9940331 -1.2353096 14.550732 -2.3607602 -8.733544 0.65302753 -3.988448 5.3106017 11.701712 11.277997 7.1018205 -4.7400784 9.456064 1.1687794 -0.18767983 -5.4565463 4.8290234 -0.44703293 -12.365113 1.7371707 -5.047349 4.942515 -2.1830618 1.6339839 14.47209 10.294839 -5.1266046 7.546457 5.765941 5.518606 6.2538056 -9.3582115 -0.25308305 -5.063698 -2.916394 1.2979375 -5.4655595 -5.849266 8.080223 -5.925859 -2.6740563 5.61956 10.697964 -1.8420477 1.7089953 1.6922988 1.7611544 -9.156077 2.4818678 0.17158477 -6.9395113 -15.579681 18.868198 10.788498 15.8324795 -4.6221304 -9.768034 -2.1823037 6.683564 3.117635 -4.4261417 1.7326429 -4.099387 15.609355 -8.252066 -4.130875 -2.663793 -1.1101798 1.1749973 -1.1274811 4.187606 6.9896193 4.9727697 -4.314654 -2.3237123 2.6939023 -13.045346 -16.764862 -2.8165972 12.1663065 3.3880298 1.0257132 -9.533367 0.071376175 3.1452959 -9.056367 1.2936192 -1.5618234 -3.4657977 16.652079 -6.0377502 0.268732 -0.099633865 6.7278147 9.780319 8.031039 -0.004799966 -11.230866 -4.075419 10.648587 -17.652578 15.481323 6.4700975 -10.678471 7.8077364 3.57442 2.787394 -16.31162 7.3472877 23.534052 8.897773 2.7600398 -2.30119 13.179143 19.513971 -8.143651 -3.916777 -7.272563 3.565832 16.818903 -9.428556 -9.929135 7.1797347 -11.668819 -0.09050162 11.140534 -0.70184326 -24.012074 6.3393784 -3.5906124 4.852358 15.661656 5.6071954 8.1399145 -11.741829 -11.332113 3.927546 -6.0118337 -3.814285 9.873706 -6.1161904 25.210846 9.9401045 -12.433571 -6.3121243 4.160783 10.308159 9.18676 -3.777827 -0.88953733 -1.7973033 9.79785 8.644671 -3.79725 3.5948758 -2.4724607 -1.7258229 -16.029068 -4.807333 3.4785306 -6.5469255 -11.317854 5.9535847 1.4108602 1.1101625 8.362712 3.656836 3.4738832 0.85692763 -3.426238 0.62228286 9.146343 -4.4539227 0.40123466 0.105180696 0.548155 -8.179588 4.143038 11.768371 1.8323901 3.1019044 1.269555 -2.445765 8.276839 8.11749 0.34329018 6.818318 -3.127575 -4.5352817 3.186985 2.6561425 -1.4791043 6.83671 2.2281525 -2.3327305 2.018003 -9.259538 -4.301382 4.443398 -8.280859 -8.472134 4.8399034 -2.3452058 6.0012283 -6.0978866 6.713306 11.269412 3.8345592 -4.191369 -4.2487645 0.9796078 2.7068062 -1.3714147 -5.3921533 -7.9159694 -3.3658829 -5.922426 -8.850357 0.37071294 2.66994 -4.304099 4.3661923 -1.1422579 -3.7335548 -4.240414 5.048227 5.1718874 -1.0060794 2.6933458 -0.6719681 3.7806363 3.3199348 -8.869171 2.886352 -3.3151472 -6.6041894 -9.920312 -5.4261394 5.8459644 -5.601597 -0.5761157 3.9413316 2.6128793 2.6638017 1.132706 6.103538 -4.864149 0.6817604 14.938951 14.601321 2.641773 3.7564821 5.868565 4.298579 -1.828258 -15.453306 -9.051593 -6.9055333 9.217039 9.873682 -10.107895 -1.4314101 -0.32712343 13.754769 1.8649441 2.2458165 -2.0883336 20.18717 -3.2543862 0.9465952 -13.796239 4.140015 -3.4876478 5.8002253 11.141037	8-demethyl-8-(alpha-L-rhamnosyl)tetracenomycin C is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by an alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is a tetracenomycin, a member of phenols, an enone, an alpha-L-rhamnoside, an enol ether, a monosaccharide derivative, a methyl ester, a cyclic ketone and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.
114776	-3.658927 5.0951257 0.010527343 -2.9346879 0.470526 -15.607734 -4.530778 3.0164983 5.2024584 2.7338688 7.154085 -11.451332 -3.4578137 15.436767 9.860135 -0.71514994 8.53223 -2.6551933 -21.722767 8.979826 -6.097122 -11.656516 -2.5459642 -7.6929054 -0.20587507 0.67873305 -0.077626444 9.956146 -2.4251742 -3.7684383 0.18628058 -1.6856809 6.9439344 7.726129 7.6199684 3.5953498 -0.9663106 5.038684 2.9803424 -2.5648913 -6.0538855 1.4606931 -2.6197045 -7.036311 1.657934 -1.1933384 8.96337 -1.5884975 2.416915 17.011414 8.6862955 -1.0879856 6.491842 4.074959 3.5989776 3.0081697 -9.791913 -1.2065303 -4.4440274 -2.3203309 -2.02091 -6.5781803 -1.5900486 2.6302457 -2.3226805 -1.7804662 3.0524516 5.6293006 -2.8105323 2.0529704 5.1147923 -0.67129683 -3.2323172 2.4273653 -2.6261997 -7.6216354 -12.864216 15.949568 7.8999043 7.5308213 -1.145237 -8.014029 -1.5809128 0.4225065 2.7079349 -1.4936725 3.3839915 -1.7547619 12.674983 -6.001866 -0.82961416 -8.021608 -1.2662334 -0.01765079 2.3675168 -0.42050546 4.5997543 2.9054399 -5.5053787 -1.0568771 3.3474474 -8.446503 -13.474443 -1.632322 10.349697 2.8932478 -0.6568455 -1.5208172 3.684435 -2.4251711 -8.308941 1.332706 0.844343 -1.3927319 13.831492 -8.661922 -1.4505464 -1.3811324 7.2678814 11.2080965 8.581668 1.6845881 -10.7788925 -5.0100627 9.716214 -12.614955 9.845064 8.693034 -11.143454 4.923782 1.8573698 3.848542 -11.656537 4.587523 19.601778 8.239393 0.18644483 -5.644574 9.475151 13.314442 -6.31368 -3.1299198 0.59918654 7.6358924 19.039238 -7.9652357 -4.4315443 6.1585245 -12.204602 0.78728867 13.321816 -2.1524885 -19.513254 4.3976393 -5.566348 5.135504 13.464053 4.84184 4.9639144 -10.189374 -8.825103 1.8041635 -3.6737678 -4.543223 12.5595045 -4.794987 22.873878 7.1252 -5.2777505 -5.615188 1.6966622 7.092268 10.033194 -4.2985525 0.412913 0.29055482 8.747869 4.681199 -4.5384235 5.231261 0.051868588 -2.76751 -14.165869 -3.921594 3.882553 -4.6552362 -3.5526 0.06850985 0.83463585 1.4274427 8.052596 1.5036216 0.82257694 3.677431 -8.718949 2.9103656 4.3217187 -1.8989525 -1.9779191 -1.7809681 2.7910264 -9.602989 3.955116 7.8992496 0.16067381 -1.6447282 -2.304053 -2.5421824 5.2609506 5.080341 -1.2034712 6.455688 -3.0295582 -1.588184 1.3114328 4.362795 -1.628026 6.4252014 0.46713042 -7.568205 0.9582168 -10.384078 -5.157403 1.277931 -7.1172647 -6.11231 4.1150994 -3.506018 4.031005 -5.2585983 5.851215 9.782516 4.338882 -0.057724252 -6.6392717 -0.73246324 2.0716875 1.6358738 -5.0770106 -5.739041 -1.053852 -9.315136 -7.903304 -0.48875278 6.549216 -0.6737301 3.582652 -3.1023018 -3.2992563 0.9946965 3.0677135 8.372443 1.1940224 3.984102 -0.45270097 2.7461863 3.0996745 -12.715403 -1.5920979 -5.343869 -2.591982 -7.7124023 -3.927251 5.297013 -8.139551 -1.0559671 2.480101 2.291724 4.5561643 6.187807 5.1847434 -2.7241943 -0.7691493 11.894659 15.118586 4.40512 5.338791 3.3605134 5.2832246 0.9660573 -9.127301 -8.059311 -4.3419986 5.922739 10.04144 -8.965741 0.05635632 -2.3025002 12.766402 4.463778 0.7941079 -1.5702945 13.601983 -1.9260116 4.326437 -9.466736 3.2058272 -4.87318 5.742944 5.111681	Isoorientin is a flavone C-glycoside consisting of luteolin having a beta-D-glucosyl residue at the 6-position. It has a role as a radical scavenger and an antineoplastic agent. It is a tetrahydroxyflavone and a flavone C-glycoside. It derives from a luteolin. It is a conjugate acid of an isoorientin(1-).
52950911	5.178895 7.5947456 2.8266623 -4.1783566 -5.7768836 -14.162659 -5.8895288 -3.254591 10.435074 12.050067 8.57105 -10.284008 -8.642003 19.654787 6.686092 1.1366985 19.735968 -7.422877 -21.983599 11.404302 -7.6300044 -22.573288 -15.75725 -0.8530253 -15.081426 4.9507856 -0.64171636 19.979965 0.05430486 -11.413111 3.9521415 1.6975906 -1.2587985 10.328085 22.701519 -2.0583005 -4.5065103 12.686985 -6.382859 0.26087737 -13.782934 7.1294875 18.017763 -3.9224665 -3.528544 -3.9895113 0.28207475 3.1648107 -3.3236516 15.976297 10.651424 -10.278902 9.695567 -1.370062 9.584395 12.457735 -3.6749513 16.058678 -2.8941467 -0.9384213 11.010041 -12.327775 -3.5049293 20.14037 -8.198618 -4.490938 3.208859 6.2003555 2.7658687 -9.132504 -8.200545 4.282741 -14.062761 -0.18732488 6.8177443 -8.8541565 -7.6925564 20.222755 2.5924177 7.620863 -8.740107 -5.256892 -2.4281824 11.221398 5.867372 -7.88513 9.661323 -5.900767 17.866302 -5.582913 4.5318623 -2.2148147 -5.7180996 4.836023 -1.9963934 5.0521135 2.4943235 7.7876205 -7.339546 -5.1778636 6.588766 -13.186318 -13.733011 2.3915381 10.928779 9.952452 -7.9171557 -12.241727 -4.1401854 13.126685 -13.03067 9.598646 6.7427325 -3.1763132 17.801733 -12.577425 -1.2203985 0.12486927 12.238915 13.709453 8.012692 7.3082957 -11.136022 -4.224803 14.588724 -24.079538 19.203594 6.5696564 -10.29698 14.211751 1.0201354 4.01929 -18.6167 10.486726 23.422068 8.98684 7.111968 1.3760095 20.672083 15.678052 -12.380408 1.7995064 4.3234262 6.6973124 11.623829 -12.153544 -13.213741 13.54064 -11.975479 1.5954149 -2.3781524 -0.42098537 -13.678978 6.621762 6.573153 1.4090314 14.86687 11.273196 20.284071 -8.295873 -14.036454 3.7864704 -10.375427 -5.385829 -12.684227 0.36103454 25.206287 6.106091 -11.894762 -3.4518306 7.604803 14.284649 3.026878 0.79751056 -6.2187448 -3.46231 3.4547591 13.909234 -4.5138383 2.1110833 -11.882871 6.329374 -14.855334 -0.7361498 8.327111 -3.9545438 -5.552782 -1.4166384 3.2511919 0.89456594 14.972596 9.217387 6.485975 -4.962219 6.8392677 4.1125774 10.925528 -1.5355122 3.116679 5.6289988 4.64404 2.897385 10.028229 18.05298 7.67301 5.05861 6.0175085 -0.36890402 3.8094416 11.65992 2.6843894 -3.1820245 -12.462505 -11.756011 0.85454875 6.4605737 -0.09808999 -2.533357 4.063034 0.25840878 5.6629777 -7.513926 -5.9447103 3.520899 -0.63400984 -17.327078 -9.837892 4.939753 5.53341 10.158209 -1.1538838 0.7530693 7.26908 -4.229488 0.4768508 4.0788345 9.86215 0.08939181 -10.692898 -15.441781 -8.942239 -0.9737545 -8.4251795 2.150256 -3.1182132 -1.6005979 -1.465798 4.721792 -5.3815165 -9.957328 3.7725592 3.6729493 -7.5134478 4.922486 5.490402 15.468991 5.8836613 -12.529031 -0.12602736 2.3877249 -16.13066 0.017121479 -6.638496 -0.82534736 -4.5840883 -8.077142 6.720442 -0.30766225 10.265208 -5.1956544 0.43769526 -1.8526393 -4.572626 13.163582 15.107467 5.896707 -4.7838287 -1.1711689 -1.070232 -4.5436006 -14.205743 -5.811507 -0.24222898 1.1074785 2.6428978 -12.44013 -17.460934 -2.6040692 17.940777 7.6723933 7.357612 -5.418777 25.858166 4.7758307 -5.029007 -23.39079 0.5268755 -6.995885 6.7097945 11.366039	3beta,23-dihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside is a triterpenoid saponin that is 28-O-beta-D-glucopyranosyl derivative of 23-hydroxyursolic acid. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative and a triterpenoid saponin. It derives from a 23-hydroxyursolic acid. It derives from a hydride of an ursane.
101551464	0.98401594 6.6936946 0.49845916 -5.180251 -2.1789095 -7.3167086 -5.6511717 2.048064 -4.419688 2.886624 7.895138 -5.6250257 2.394958 7.132726 3.8925843 -2.3521023 3.3195207 0.7682334 -11.975943 4.50683 -4.258466 -5.0832543 -1.8600831 -6.653384 -3.613727 0.35020944 3.702417 8.087902 -3.2607832 -3.4064069 0.39267892 -1.9732448 -0.11621542 2.921731 6.6192327 5.4888506 1.978745 1.655714 -0.5757326 0.77329654 -1.2839652 -1.5251045 -0.28809962 -2.6967616 -2.0729618 1.5365978 3.4927015 -0.61953723 -0.8295839 3.069658 5.375577 2.0139744 1.6863348 2.398303 -1.052712 -0.2845363 -2.4569063 0.49036512 -0.8107202 -3.1912851 -1.1976129 -3.2993524 0.50986916 4.0326467 -0.11962184 0.82888716 1.8359232 0.8967456 -0.74267197 -2.0844908 3.4296584 1.8725433 -3.691164 -0.45887 -2.028661 -0.8680861 -5.7185993 6.520762 3.7198973 5.734746 -0.6491269 -1.0247703 1.0476304 2.5897593 0.22187206 -2.4169867 -0.79861605 -1.8840343 7.65567 -2.2167377 0.30548298 -3.874598 2.1629303 -0.927772 0.31169647 2.5695734 -0.7941463 1.6271293 -5.4757724 1.0577376 2.9196472 -2.7991726 -5.1571145 -2.388019 1.562458 1.6757507 -2.0165176 1.5264335 2.0889528 -0.4800518 -2.484245 -3.7733405 -5.0366387 -4.334189 3.1892662 -2.9852986 -2.6930547 3.6400173 2.2416945 7.0017824 4.5352373 0.3483272 -1.8778973 1.0770963 5.6899915 -8.159963 5.2898674 5.520118 -3.2622666 2.1318552 4.4747767 0.29920802 -5.9801955 0.23058677 7.2972884 -0.16828306 -1.0398774 -2.8003507 6.7077427 4.1059656 -2.5380766 0.742099 1.0497288 3.8576767 7.106762 -9.060415 -2.6188962 2.5407498 -4.650768 -0.4011345 3.079985 -3.2333782 -9.971639 3.3720796 -0.07469966 -1.147795 1.6075044 3.801693 4.572873 -4.447072 -3.3450603 3.5999072 0.451959 -3.8756719 5.827958 0.0673726 7.313914 4.243948 -0.77935106 -0.35834697 -1.6561571 6.1967072 2.0489917 -0.48556614 -2.269588 0.5866344 6.5998244 2.0724192 -4.023018 -1.8001044 2.9101703 -1.3183323 -8.081025 -1.6303884 2.9793324 -0.046482816 -3.9787047 0.22999927 -0.034377456 1.8102081 4.482287 4.173869 1.1049132 -2.5023828 0.77781713 2.2196622 4.795737 -0.88209903 1.5469972 0.07485248 3.4733229 -2.2208245 1.4138231 1.2395732 1.2067397 -0.55279183 0.89565164 -4.029935 5.8474817 -0.24202098 1.5078986 4.120166 2.7008424 -0.7323399 2.1233673 0.11022178 0.35161898 0.33463404 1.9743909 -2.7196245 -0.12123818 -0.89043427 -3.2422228 1.0852454 -6.0541096 0.5087404 0.027314141 -0.17597488 0.23070563 0.6920096 2.381165 5.1407876 2.1687837 -1.8500147 0.87426394 -4.1253185 -1.5492535 -1.7351646 -2.9353228 -4.672132 -2.7345507 -2.7906914 -0.48217165 -2.41345 2.986937 2.7325447 -2.3333662 -0.2989315 -2.5272074 3.570949 3.0603428 4.1921263 1.6532253 2.0050764 -0.826444 -3.7973123 4.3336368 -2.051699 -2.557155 -2.7043917 1.2065938 -4.687082 -4.1161027 0.57024217 -2.826005 2.1989784 5.271492 1.2265345 3.5054014 0.65149736 1.4935328 -2.1094878 -1.3755426 3.441326 4.868818 2.989552 2.040012 4.538156 2.4393454 -1.0398167 -5.9179296 0.48225483 -3.3848379 5.3587604 5.4177475 -0.7030382 0.6726692 0.91114736 5.6328106 3.291111 1.921428 1.6011529 4.491017 -2.5510583 -0.087317035 -2.8795552 -0.6515286 0.8708748 2.7066195 1.9096918	Dihydropyriculariol is a hydroxybenzyl alcohol that is pyriculariol in which the aldehyde goup has been reduced to the corresponding alcohol. It has a role as a fungal metabolite. It is a heptaketide, an aromatic primary alcohol, a hydroxybenzyl alcohol, a secondary allylic alcohol and a homoallylic alcohol.
10236635	1.2412987 5.3334966 0.978126 -5.3751435 -0.9859422 -5.488528 -3.3905709 4.371468 -5.6045527 3.9719837 5.521674 -8.593363 1.1658801 -0.041520387 -0.56325036 -3.2942717 0.11727339 2.9241595 -9.759668 1.3195975 -5.076701 -4.413494 -0.37710738 -10.494846 -3.0702004 6.3582597 1.7236146 7.6880207 -5.2012424 -6.935692 0.079163104 -4.769479 -1.4125543 6.1554604 7.160785 6.2849236 -3.258991 10.165216 -2.7435722 6.469501 -2.20928 -6.23006 -0.8065512 -2.0244431 -8.812564 1.4277228 -1.4060078 3.3439865 -1.5470104 6.230503 6.1781673 3.4578414 5.265513 5.857749 3.7533476 -4.434966 1.9035823 0.30536377 0.17156032 -3.6579673 -0.72731674 -9.878711 2.3492992 10.859574 2.732552 0.30074328 1.6091638 -0.7872175 1.9447298 -2.7557697 1.9840541 0.73346275 -4.7526765 3.5536833 -2.2415128 0.9824535 -2.0870643 5.443845 2.2344975 1.3465613 -5.3763676 -2.253954 1.4489663 6.74613 2.551276 -2.7015445 2.3810198 2.6557953 10.185141 -4.5400753 1.6844158 2.7222714 4.9363694 -0.5999303 1.2644091 1.7966455 0.17375594 0.2677458 1.7439094 4.1645284 4.359261 2.5114455 -5.5827622 -2.9247844 -5.3646107 2.856776 -1.458657 3.1532168 2.374694 6.4697843 -4.0875564 1.5877523 -8.446849 -2.8564136 0.6397629 -0.9152148 -3.0236998 4.837765 5.0795765 8.556294 8.645662 3.5295584 -4.3326764 0.18724498 3.4032614 -10.71672 6.5520916 10.641749 -2.3806481 5.3546066 9.370583 -3.7659395 -4.3722854 2.8849394 6.8682075 -3.4783742 1.8487346 1.8348777 13.175851 0.0742255 -5.1030316 0.41085422 1.0221361 5.3085966 9.097566 -13.275557 -3.6768022 7.416977 -6.3016686 1.3612019 0.701575 -1.1666908 -9.245168 3.2659173 -1.9804978 2.150622 4.6264067 8.684885 12.416729 -1.5101517 -9.445383 2.9027376 -3.202829 -6.206012 5.692765 0.69811237 6.0014973 6.3090563 -3.182151 6.3675117 2.0622132 8.456266 -0.057255894 0.5963311 -2.7017865 0.83992946 12.209352 6.162119 -8.67639 -10.114513 0.6199596 0.09889965 -5.977767 2.3691006 7.0861998 3.2352178 -2.3023844 -0.17092611 5.05927 7.4593983 2.8285246 10.423992 -1.3758025 -2.2715333 1.2308595 3.1807792 2.8601494 5.237381 3.6583307 0.47247124 -3.593155 1.3290663 3.2658432 2.206435 2.6837397 -5.3784657 -0.009433728 -1.0757481 1.8438351 0.10367637 -0.6068954 0.42485017 4.3202205 -6.471956 1.9229468 -0.6803756 -4.883269 -2.7319808 7.5844946 -3.9698462 -3.025845 5.4957685 -3.8727138 4.941739 -14.506546 2.1105149 -5.315031 1.6120477 -5.9875712 6.3193393 1.5907587 1.3840092 -3.754486 -3.4644897 2.7118835 -1.3070241 8.633635 -0.42290097 -5.554302 -2.1614969 -1.5875095 -2.2012682 2.054891 -2.1753654 4.2298293 2.4724503 -0.38809007 -2.094002 -4.2084484 6.506611 7.2129817 0.3566236 -1.1766022 4.0424705 1.3270456 -3.5425963 6.7595387 -4.6378636 -6.303399 -2.8941324 3.0633285 -5.2687383 -1.7702725 -3.2055526 2.8685114 2.0185404 3.3972363 -4.748567 7.279138 -3.7671573 -2.782883 -2.5384274 -0.576582 1.7651602 2.472522 9.854635 -3.36475 -2.7567625 4.9331923 -3.3078675 -5.6397457 2.214314 -0.9596207 -0.6675516 8.365108 3.2664218 -0.21609151 -1.0231388 7.388252 5.0814867 6.815972 0.8320804 6.656235 -3.2610962 1.4731673 -6.423554 2.4410207 0.6045783 3.6320033 4.4346395	12,13-DiHOME is a DiHOME obtained by formal dihydroxylation of the 12,13-double bond of octadeca-9,12-dienoic acid (the 9Z-geoisomer). It is a conjugate acid of a 12,13-DiHOME(1-).
5479145	-3.9984894 11.031195 -4.9990516 -6.76628 -2.8016706 -21.95125 -3.3382452 2.0880654 10.060222 2.4094834 11.147682 -15.978912 -6.1011243 22.68455 12.267656 0.5902697 13.615886 -4.633138 -35.605312 16.038893 -8.71167 -23.167433 -5.959854 -11.627191 -6.4536967 1.3485346 2.3505392 20.226522 -1.5383307 -10.662732 4.8685026 -3.0983648 7.8298917 17.972979 16.144007 8.0714855 -4.2837567 11.687557 1.1109073 -2.051751 -10.540847 5.6041718 -3.2009091 -12.127861 1.5790641 -6.713394 11.308049 -3.0820498 2.3551786 26.440922 14.863628 -4.758356 12.268845 8.350462 12.173192 5.436335 -10.848313 4.5575395 -7.3688245 -3.4533587 -1.7416193 -8.722172 -2.4205785 10.365996 -9.674757 -2.2805307 8.144108 12.624627 -3.407115 1.8487158 5.3392987 3.151936 -13.099338 2.0336268 -3.8511891 -12.2135935 -27.032799 22.76078 16.201777 19.33304 -10.847435 -12.052012 -3.9922829 6.7633934 5.150196 -6.992742 2.561201 -5.515364 21.005669 -7.662262 -5.0321555 -5.71474 -3.9556065 5.125521 -1.1702348 2.4163077 10.148977 3.1910937 -5.2349415 -2.9962492 9.078263 -15.288337 -23.466557 -3.7700799 17.644766 2.3664916 -5.204535 -7.581634 0.39941382 4.630222 -12.987159 -1.6973783 -1.3997071 -1.8808489 20.921228 -13.2244215 0.089911215 4.0411196 11.748723 15.903359 14.352326 2.37537 -14.659827 -7.742869 18.325054 -25.538706 25.73536 13.187706 -18.09406 9.811762 6.06905 4.8885155 -25.794521 14.183859 31.65785 12.05371 2.2444248 -7.194319 19.837296 24.99391 -12.062213 -4.972267 -5.2223854 7.9020467 26.545189 -16.219278 -11.503773 12.794729 -20.762035 3.6618855 17.160109 -0.9086294 -29.81913 8.972773 -2.5376797 5.1265764 25.635538 8.137827 11.050756 -16.017235 -20.622425 2.5631113 -11.099475 -3.36741 12.5941305 -10.030567 36.589947 15.5678215 -14.933227 -10.44838 3.963134 11.049295 13.975572 -4.5244856 -2.9364479 -3.968133 15.432959 14.37225 -8.297261 2.4819372 -1.6545125 -1.6744499 -19.126705 -4.0345902 5.2423606 -6.9044447 -8.104745 1.9845387 2.9790533 2.463653 8.941534 6.2269783 4.975036 3.904504 -8.912538 0.623521 6.6398954 -4.8033247 2.2134023 0.4738629 2.948268 -12.460765 8.018104 16.77589 1.6681339 1.1291007 -1.972149 -2.120336 7.465808 8.594665 0.83367366 8.879263 -5.489373 -3.3682659 1.8414251 8.552145 -1.9667202 6.610838 2.860276 -7.3782573 2.2656236 -11.876625 -8.602313 7.738435 -12.259507 -10.470104 1.9427028 -1.6945375 5.1661677 -5.0314116 8.599283 16.075026 3.7889178 -3.7357535 -5.5948277 2.257512 4.231351 -0.2499854 -7.793615 -8.805501 -3.150898 -9.932606 -9.6869545 -0.91489697 8.414383 -4.3469257 7.198577 -5.145918 -5.4722915 -3.700919 6.762249 12.283083 0.8337798 7.6636696 -1.2128551 4.129175 7.4452753 -18.541454 0.59349924 -2.4333684 -5.4428253 -13.918124 -7.770443 2.7887428 -7.908093 -0.2138694 8.052523 6.31061 9.172901 4.292568 6.175475 -5.11709 2.2931993 17.309607 25.24476 2.5658393 5.8244753 2.6018248 6.984717 2.1532695 -18.242817 -13.125674 -5.5778303 14.209034 18.553871 -16.430851 -1.7668784 -4.4620905 20.135336 3.3524508 4.249448 -6.7210073 25.792332 -6.9259634 2.9565768 -22.601156 3.2188687 -6.1825843 8.850887 11.720759	Pradimicin A is a member of the class of pradimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is a disaccharide derivative, a polyphenol, an aromatic ether, a secondary alcohol, a pradimicin, a L-alanine derivative, a member of p-quinones and a carboxylic acid. It derives from a D-alanine.
71627251	11.084486 25.17649 8.183489 -12.940596 5.4007688 -27.923615 -9.097415 17.172617 -3.79808 19.690046 27.966778 -18.893696 2.3578048 7.2941327 6.921448 -13.90764 8.932384 5.7033854 -39.641518 13.149908 -21.571398 -19.628635 -17.212345 -24.907726 -20.707462 13.746649 6.0142503 26.888866 -12.408569 -20.20787 -1.2401371 -8.55191 -1.140963 18.526598 29.807364 14.941983 2.8325095 28.691887 -0.67603004 11.566563 -12.172601 -10.0694685 -5.3650446 -9.206071 -24.87231 3.8801455 7.573593 1.1531965 -7.192887 11.500032 30.323477 4.270805 20.425648 15.87416 21.267313 -11.297057 1.4031497 -1.6901668 -8.310593 -15.0207815 5.705565 -20.560793 7.2617283 23.506178 0.88571703 0.08512328 9.10598 1.641067 9.8908415 -7.1770315 4.442489 4.9657445 -22.265799 9.252143 -2.7922666 5.109067 -21.17494 14.259109 10.037443 7.8492103 -12.181677 -10.726709 0.72108287 17.15103 5.332681 -2.7772434 11.023879 8.328442 25.155142 -16.508808 -1.7317543 3.5650918 14.5571575 0.60728145 -10.238803 -0.8081683 14.608584 -1.2423558 7.454784 8.261797 13.823143 9.913894 -15.461848 -2.29044 -11.552655 2.096788 0.59869975 -1.9915648 12.937139 28.93433 -22.457033 -2.44821 -22.67049 -6.4246283 14.714135 2.757355 -9.301229 6.9577727 19.566685 21.36907 32.668045 -2.7695203 -22.087822 -0.40768263 20.398672 -40.97706 36.74953 28.29207 -5.7514963 30.297735 22.459524 -8.709924 -21.057262 20.998775 31.641682 -1.9801372 12.260013 -0.14011611 36.86517 18.555582 -3.5042818 -5.933405 6.5918655 20.91617 34.47383 -36.288525 -7.9052887 35.43562 -28.791033 1.4989876 14.322844 -0.047428593 -30.651846 3.0308201 -8.776779 6.9933243 17.885914 27.990091 35.653507 -13.375464 -23.32235 8.320696 -21.668383 -15.999208 18.557863 -10.510056 27.510756 21.853355 -21.703442 4.96015 7.36009 18.762264 10.576869 -3.6395218 1.3977349 -4.9498787 34.577515 12.489966 -6.5353847 -11.882733 2.7174454 2.3953557 -11.2985735 -3.5349884 18.699137 2.8795204 -7.4177275 -4.085952 7.618986 7.038007 16.017218 23.06423 2.6415162 -4.313823 -5.9260764 9.246204 8.101803 1.4057466 2.8557134 0.73465204 -11.351237 -9.528585 13.414953 16.941217 6.2100854 -2.5297341 3.6927 -6.9301286 15.238051 10.731954 -1.9621933 4.70143 7.9298663 -6.2864494 2.703009 7.20787 -4.262004 -0.1297797 18.823198 -4.320689 -6.050017 2.415135 -15.3159685 10.445961 -32.450436 -5.082431 -11.348278 -2.0018308 -4.687134 3.4731684 3.114394 14.46103 -7.7274394 -12.394591 4.404609 2.356167 28.443071 -7.495573 -9.553608 -9.210309 5.5622635 -1.8967612 0.26812062 -9.416099 12.272562 3.523791 1.8568337 -5.728965 -7.3507195 11.112806 22.408499 9.150272 4.297388 1.2378083 1.2145364 2.8318663 14.073223 -21.6717 -13.563433 -10.755471 3.4588766 -13.620573 -5.9765267 -7.723187 9.764637 -2.5133576 10.973589 -0.86081547 17.913546 -9.153445 -6.028657 4.119263 14.874098 2.5654461 19.192625 17.353985 -2.2324414 -12.127079 8.23203 -1.4087192 -4.3187265 -1.1719736 -12.212639 1.5891528 20.088142 -0.40560088 1.7688344 -12.170786 14.187962 2.1250196 21.73362 2.5969782 18.469976 -6.8352447 8.873892 -17.939814 0.9402596 9.851384 6.967515 10.122704	(12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA.
44250068	-1.0201975 6.000001 -4.7387233 -3.5133321 -6.1890097 -8.648558 -9.538731 -1.3934628 -1.389405 4.1115146 8.279358 -8.080159 3.2700672 8.167198 2.327251 -4.2244983 4.6522775 -0.7808222 -15.518767 3.9946756 -3.5662124 -10.797288 -4.4927363 -4.4188404 -7.029845 -1.7897736 2.086168 13.935207 -1.5619018 -7.2435513 -0.82890654 -6.6049547 0.16044381 7.47723 9.735944 6.0469694 0.9888097 2.6288009 1.3897489 1.7733623 0.21543641 0.41060242 3.5026124 -6.1640835 -2.7572095 -6.3215733 0.5615865 -3.1939368 -0.41998672 4.4396315 10.221078 -1.2045615 5.1118636 4.6974654 1.0539874 2.569255 -4.9373074 -1.3028789 -1.4617403 -3.0809877 0.6648331 -4.810615 -3.4933925 8.824321 -2.0294979 3.4767728 7.7571387 7.363481 1.9562508 -0.5301845 0.7320267 3.8855772 -8.0702305 -2.078057 -0.9778701 -2.7049322 -8.522169 12.091427 5.8810663 10.035218 -2.176775 -0.57060665 2.257519 9.126257 1.4351894 -5.718308 -0.2480979 -4.672936 13.554139 -4.8973646 -0.7580485 -1.3104488 1.8769554 0.095748186 -5.1152077 4.17654 1.9022745 3.7724178 -5.060723 -2.0670931 3.459844 -8.168834 -9.300678 -2.5385852 4.3182755 3.4000733 -0.47707492 -4.0370326 -2.3994532 3.8341906 -4.283185 -3.0659702 -7.4175515 -6.043245 4.2784853 -0.69789207 -1.4841393 3.8113627 4.81157 8.577026 3.8486571 -3.1160305 -1.7010334 -0.9041341 6.350587 -11.807948 12.4515915 5.150175 -2.563885 3.4043581 8.210737 -0.9845218 -8.931781 5.0211973 10.769208 1.8651644 1.7405827 0.45736033 8.112022 7.9724536 0.45870703 0.05839718 -3.9386742 4.1793475 6.223191 -11.209906 -4.9032283 3.1419377 -5.230875 -6.2217183 -1.4100308 -3.1565764 -13.837641 5.489032 3.1915984 -5.498786 4.0567346 3.7852952 2.8095124 -6.068755 -4.4908648 6.27986 0.21079445 -5.845067 2.56773 -2.0701594 11.153459 7.8384843 -9.854405 -3.9831338 -2.7263153 9.49133 3.2010171 1.5580277 -4.1852474 -4.4840636 5.690062 3.9239604 -1.983886 -1.5320942 0.96178204 1.8518567 -11.512101 -5.084374 2.4636996 -0.81082445 -13.638158 5.3087106 2.3742833 2.3754945 6.0816956 5.7670817 1.7313633 -2.5581381 3.3391705 -1.7571797 11.607644 -2.2922266 2.3220198 2.3530734 0.81213725 -4.8858595 -0.14068063 7.1229672 -0.09437932 1.35625 5.0453086 -6.3844223 7.192551 0.74509895 -0.44262165 4.173743 5.0238185 -5.680539 4.722883 1.4428713 -0.99199986 -1.7530454 -1.6438113 1.2442949 1.6203092 -4.612198 -4.493616 1.8832797 -6.7702003 0.54746693 1.4555054 -2.2713258 0.73461795 1.8493106 3.7110395 6.3189063 5.490919 -5.597295 4.135447 -0.5301668 -0.025785923 -3.175856 -4.670893 -6.0370426 -5.991441 -1.024976 -2.78245 0.82683146 -1.7468837 -2.9965694 0.7146753 -0.17787561 -7.9608784 -4.2041893 4.6447763 2.646044 -1.9387472 0.8473015 -1.2717857 -0.99195755 4.6873097 2.0313802 0.6139766 -2.7255907 -0.50339824 -4.801362 -5.7013316 0.31657428 -3.896935 1.3515095 3.5591455 2.3438601 2.887115 0.24288511 2.0565698 -7.210969 -0.5207676 8.042872 3.5411363 -1.9479213 2.901301 10.520987 1.7882279 -3.948615 -14.352817 2.0044734 -0.46071583 9.995014 3.9374723 0.47209927 -4.8912826 1.9911833 5.53186 3.176498 3.775414 5.0319223 6.066987 -1.8627527 -0.72778225 -7.1828504 5.265074 1.1503558 -1.938937 5.8391824	Chaetoviridin G is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbut-2-enoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and an organochlorine compound.
5284484	0.49304396 2.1170428 1.463153 -1.412109 3.2736964 -0.38943222 2.2215257 3.633711 -4.3834887 5.5588202 6.5538945 -3.0533683 3.3795025 -5.318444 1.358956 -4.4749346 -1.2468506 -1.1525737 -2.7596402 5.0540066 -4.804652 -0.94596004 -5.5811086 -4.365961 -0.74598634 4.29145 3.963472 -0.95390517 -1.7327564 -5.202359 -0.90998495 -0.9461313 -2.7752266 5.9044757 1.7148095 1.7637258 0.49762714 6.1219535 0.53478444 3.0898142 -2.28241 -1.4098144 -3.498176 0.8008975 -2.9719305 1.3806269 0.8452399 -0.8015691 -5.2404113 1.2134366 5.2456594 -0.092490435 1.4913149 2.555294 3.875239 -1.8302865 2.2690363 1.555428 -0.74963623 -0.6149326 2.8842762 0.5273031 3.9829571 2.6977065 -0.04018283 0.9675878 -0.3325985 -0.05154497 -1.2008939 -0.17072622 -0.804548 0.08206375 -7.6868486 1.2442338 -1.0103655 -0.6534047 -2.113323 -3.9076762 3.0609221 1.4032143 -0.6503683 -1.5766772 -2.922185 4.299393 0.97215146 -1.0974528 1.2492231 2.3249793 1.0253351 0.42990547 0.43301868 3.5686166 -0.68821645 3.9631438 -1.9329518 -0.667843 2.4404783 -3.3966942 2.8161519 1.7564701 1.4547018 3.2465696 -0.7847163 2.4585307 -1.1453973 -0.48708186 1.578156 -0.55664504 -0.9668348 8.028449 -4.938183 -0.5555959 -4.7764907 -0.4190854 -1.6362534 0.7793809 0.9150839 1.4853315 -3.7861943 3.8421695 4.1657896 -2.3852084 -1.4702066 -1.3136915 3.0761375 -3.668456 5.5455494 -0.30859333 1.242219 7.5512085 6.154149 -3.4815905 -3.1513152 5.013564 0.78131956 -4.4068823 0.3150854 -1.6926904 4.5273967 1.0494462 -1.4208984 -0.74416494 3.331639 1.9190395 2.0924428 -1.2568644 -0.9685672 3.8014193 -3.0368664 1.4874332 0.58511126 -0.004463194 -1.1666259 1.1636897 -1.6264853 -3.4595113 3.2753215 0.5309251 3.8636832 -2.8822556 -2.7571661 -3.206554 -6.0876465 1.0131536 5.8407164 -1.3371165 2.8123348 4.8897767 -4.7829103 -0.60599095 -0.3701231 -0.50718236 0.68061125 0.45935762 1.2031354 -0.8029285 6.300126 3.1940908 -3.923803 -2.1799808 2.2495875 0.21127051 1.7162154 2.586306 2.165124 0.29567227 -1.6201118 0.17912489 0.7969943 -1.0388554 3.413404 2.6026344 -2.043397 0.1805175 -1.9915951 1.4675238 3.4639022 1.712796 1.7717729 0.47682643 -1.1689878 -4.100512 3.4524484 4.3237104 -1.382423 -3.3875616 1.562623 1.1732337 0.72843003 2.8085587 -2.161249 4.134433 5.628689 0.59450656 4.5780487 2.668802 -4.1494193 2.0821755 0.4202741 -0.18685105 0.5389225 0.16286805 -2.0375054 1.3286971 -5.633383 0.09920692 0.9321525 1.0606543 0.89470166 0.14618482 -0.6255539 2.3403597 -4.9056153 -2.4527705 0.7683052 2.4419963 0.70444214 -1.5684559 -0.09031224 0.80309445 5.933921 0.8435649 1.7287271 -3.130081 -1.4491558 -1.2537781 2.5298045 -2.88008 -2.586679 3.1515086 4.3349185 1.8520386 4.6012955 2.7556818 -1.8648405 0.3334564 3.055617 -3.5039792 0.01148835 -1.0026894 1.9349346 -2.9995716 -2.6347618 -2.5890026 0.010910289 0.32464045 4.1582456 3.4193883 5.990478 -0.40999565 -0.45895606 0.29650787 5.663284 0.5303992 2.1696708 -4.1797333 1.0873356 0.540228 2.0285869 -1.2119637 0.38946483 -2.6301587 -3.5203738 -0.9163069 5.6577716 0.54306847 2.109266 1.007802 0.69008553 -0.4848272 4.5104117 -2.9416566 0.59177494 -0.96148515 0.6082706 -3.5850344 0.37686473 3.3755298 5.0785704 -0.084279954	Zineb is a polymeric complex of zinc with the ethylene bis(dithiocarbamate) anionic ligand. Formerly used as an agricultural fungicide for the control of downy mildews and rusts, its use is no longer permitted in the US or the EU. It has a role as an antifungal agrochemical. It is a macromolecule, a zinc coordination entity and a dithiocarbamate salt. It contains an ethylenebis(dithiocarbamate).
15432456	3.7169974 15.9555025 3.6507797 -5.429622 2.1368887 -19.457647 -0.7344476 7.1254816 3.3040502 5.6981983 8.060557 -10.035911 -3.31724 3.625418 0.19978885 -3.699749 4.9206214 1.7036419 -24.271963 9.127142 -10.905226 -12.200264 -6.273731 -11.9417 -10.419209 5.9284143 1.1761322 11.910058 -5.2661185 -9.009056 0.6006274 -3.795223 -0.3007112 11.038516 17.723604 4.897514 -3.2418153 17.084415 -0.3416979 4.820197 -10.628582 -2.6754646 -4.673131 -7.467043 -14.977725 0.6445482 -0.29278883 5.8178067 -1.9707118 14.540367 14.766626 1.8876297 10.310492 6.2605796 15.31118 -6.303434 -0.23018551 2.109825 -6.7689404 -6.3725915 2.0507464 -14.815886 5.5589933 18.36427 -0.31181437 2.5452702 2.5924811 0.27655357 6.7282453 -2.8323958 0.3314792 4.3620133 -14.832017 9.11511 -1.1832784 -1.0105598 -13.806426 12.715978 1.7815897 4.79419 -8.810027 -7.25729 -3.065225 6.6536856 2.2040544 -0.92799276 11.428228 6.475789 16.7518 -8.589842 1.1767628 2.7235222 5.4172206 0.8081449 -2.2398708 -1.0679609 12.942512 -1.6367075 8.874018 2.5987947 12.332566 5.6950235 -13.256398 -2.8937137 -4.998967 2.6014278 2.2723076 0.029678121 4.083001 12.826562 -10.135363 3.1429074 -6.6829443 -0.9679971 9.015425 -2.96875 -4.3506775 5.037082 11.728654 9.775252 15.763836 3.348514 -17.389685 -2.4761388 6.6871357 -22.326212 18.296515 16.566189 -4.3640547 13.925166 11.411459 -0.7510805 -12.367303 14.14311 22.382772 0.4711169 9.447418 1.1719149 22.181318 10.287159 -7.907288 0.3790442 -0.6693093 6.2523627 23.758648 -18.88536 -7.2575617 20.375881 -15.599052 4.608376 11.604319 3.6191895 -16.307104 2.6162224 -4.866177 7.699689 19.400826 17.659674 25.581152 -6.58708 -19.739025 3.3767993 -14.226306 -6.3864093 8.798759 -4.208083 25.090258 10.755989 -14.142629 5.225929 12.151643 16.978107 4.336426 0.21324247 -3.7775223 -1.0227724 21.673721 11.176353 -8.51269 -9.460436 -3.98406 1.3293902 -10.4972105 1.7418964 9.069868 1.9094214 2.4101694 -2.9322133 5.0258594 4.477931 6.629532 17.764486 3.414663 -0.053579554 -0.6588055 4.7050247 5.5622525 6.4535527 -0.19757062 1.2434244 -8.972235 -3.2633054 9.091371 11.808858 6.3859596 -1.5707036 0.2677651 2.4481254 3.5309682 11.214126 -1.8248155 -1.6257222 -0.30555752 -7.089712 -2.6740835 4.4366603 -7.7306967 0.61061907 15.852129 -4.835246 -7.0358915 1.7623962 -6.066721 11.344382 -17.673422 -5.5603333 -9.675014 3.3444855 -3.3907702 4.5674686 3.7892072 6.2553053 -5.639573 -4.3395433 -0.73488164 1.3770363 19.489634 -2.373016 -10.800258 -3.0779953 -1.6655395 -0.6200173 2.4245212 -3.5020027 10.326302 0.49762622 -0.17615128 -5.543415 -2.136032 3.4307256 7.581763 0.43313527 -4.0453215 2.8946724 5.7627344 3.7652228 4.051199 -16.23558 -7.6219006 0.9019483 -1.4952378 -7.7910395 1.1334213 -4.897197 9.925499 -2.4012275 4.2132964 -3.962191 9.824642 -6.0240993 -3.5368433 0.084950894 5.1289372 -2.5267599 12.695363 19.15131 -6.125386 -13.801756 8.914358 0.94639194 0.64482653 -5.2932186 -5.300046 -1.9985799 12.766049 -3.069243 1.8193257 -8.409247 9.187715 2.8856294 9.913851 -3.9151309 15.936062 -3.7734797 5.265161 -14.952846 -0.27977186 -0.72663057 9.170916 8.2785	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3'-phosphate) is a 1-phosphatidyl-1D-myo-inositol 3-phosphate in which both phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-).
440043	-0.49327713 7.0547767 0.96785504 0.17762989 0.27675083 -12.064395 2.4054508 0.6081551 6.353056 2.383934 0.086343125 -3.7508519 -5.555142 6.1034184 1.9188955 0.47533214 3.7059438 -3.6793742 -13.71497 7.25936 -4.349951 -8.839569 -6.091303 -1.9334211 -6.3363047 2.0828044 1.3119738 2.981845 1.3760353 -2.3336542 0.10026949 0.65091157 2.4266264 5.040326 10.207889 0.49996588 -0.6242646 4.574905 0.79090613 -0.1850863 -6.889703 1.6048052 -2.4675643 -0.89289236 -4.065685 1.3192763 0.6829441 2.656396 -1.3090051 9.349681 5.2921324 -0.9492571 5.0508423 0.23471132 8.820868 0.07739459 -2.2083488 4.5408797 -3.0416956 -2.4146082 3.4569361 -4.8478765 2.591485 4.8179564 -3.5608187 0.8555338 1.0234436 2.640348 -0.76280385 -3.6789277 0.59923404 3.3948605 -6.371758 2.724909 1.2994123 -2.0944836 -8.438909 6.086436 -0.17277609 1.1377751 -2.9195218 -5.139094 -2.6530833 1.1101286 0.5693133 -0.66710436 6.4492073 0.92788315 4.2994156 -1.9180857 -0.72417516 -2.0174751 0.24281402 0.78554773 -0.7948984 -1.0487543 6.726478 1.1523235 1.2452079 -2.119744 5.728456 1.1212698 -7.989928 -1.1367093 4.7348523 0.20036009 -0.03299524 2.3102536 2.305863 2.160021 -5.3743005 1.5565888 2.326559 -0.5414634 7.231847 -4.994844 -1.4053795 2.3934724 5.279476 3.746213 5.137223 0.9624722 -9.150616 -1.2254524 1.5616155 -7.8587384 7.8238106 5.16996 -7.106782 5.302563 0.45463875 3.4186547 -6.0473943 6.5988045 12.712343 1.4940177 5.182174 -2.8401706 8.464053 6.9968953 -2.7264383 0.9191911 1.7056835 1.6222746 11.444474 -3.7199256 -4.564454 8.24111 -7.0442934 2.0165267 7.069938 1.7573192 -7.3381834 1.3370087 -0.32987493 3.635211 11.229384 5.145018 9.816202 -3.6853297 -7.940411 1.9215572 -5.663237 0.12669061 2.0532749 -2.4323237 15.243965 2.5312023 -5.6390915 -1.292627 5.1840334 6.995443 4.9218006 -1.1622801 -0.6619818 0.8839934 6.25257 5.136771 0.06632083 1.4111707 -5.558266 -0.0034793373 -5.32943 -0.3094963 1.7039862 -2.3800306 3.7737598 -4.672613 0.59916186 -1.706271 4.1560655 4.147542 2.9992282 1.2213694 -0.11483623 4.8828425 2.145467 0.8276048 -1.5937636 -0.2950538 -0.21309656 -1.1123341 4.6237006 5.6835866 3.2824445 1.5367031 -1.0382878 1.2673368 2.5593512 6.213726 2.4295475 0.39154506 -4.1078353 -0.27726167 -2.0257518 3.1966836 -1.9568993 2.266306 4.4438076 -3.3775432 -2.4865978 -2.9854543 0.18447536 5.3254576 -0.843294 -6.823336 -4.512632 1.2879068 2.3179927 -0.043076634 1.2257701 1.8283575 0.19821686 2.8797512 -2.6794484 -0.46070397 6.0763683 -1.1709156 -5.036341 -2.8205023 -2.613374 -0.7595199 -1.5727288 -0.16231397 5.8534203 0.50555545 -1.7467891 -3.3739862 0.2526638 -2.362519 1.8176904 1.0668786 -3.2989602 4.015732 3.9675062 5.1944814 -0.94958925 -8.040011 -2.8682418 3.5253868 -4.355367 -2.1025476 1.178335 0.5329572 1.8111221 -1.3903648 4.7963004 0.48222357 3.2722611 -1.3757149 0.011141693 1.9425995 0.8623867 -2.1829226 7.844935 8.111498 -1.5093163 -5.868942 2.776094 2.4819472 2.8014553 -3.3431904 -0.8598414 -0.9639691 4.4270954 -5.5624433 -1.5705917 -3.395379 4.050469 1.0567648 0.7580007 -4.8886223 8.239683 -1.1803606 0.56589115 -6.848395 -1.7318425 -1.0911134 5.520874 2.1690261	1D-myo-inositol 4-phosphate is a myo-inositol monophosphate. It has a role as an algal metabolite and a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 4-phosphate(2-).
91972234	10.240278 11.319163 4.300132 -23.076382 10.64439 -12.784611 -9.354784 22.218771 -20.373396 12.332627 15.698852 -36.4669 0.23351389 -10.656297 -9.061755 -10.7152 -9.037174 20.94747 -30.292768 -4.625371 -21.07495 -14.310595 -2.9706266 -49.23097 -9.060588 37.64777 1.2352722 32.126526 -19.465466 -17.683336 6.578336 -17.076103 -3.1970923 19.690327 23.596815 16.697268 -25.745565 52.326588 -12.643481 25.14117 -11.482849 -36.021046 0.2321682 -4.361271 -34.925232 -2.3944893 -11.787185 11.414566 -1.3245828 24.318167 21.829092 11.449915 20.013536 18.554708 18.135342 -26.593538 5.938908 -2.4588232 2.9875047 -9.715165 -7.722308 -40.31059 2.5686061 47.736988 26.258621 -3.2846677 -4.765303 -2.9404573 10.392804 -11.488586 -3.6201596 -8.780351 -14.2177515 21.893568 -3.3552217 -1.1630073 -0.8229703 21.35533 4.606812 3.336675 -26.025661 -7.1897216 3.0612543 26.14067 7.740271 -2.7991226 15.833433 8.779394 44.7401 -23.840754 13.057506 26.680655 22.256958 -8.580806 1.6019709 -2.9617524 0.7801009 -1.1338216 18.584621 28.525738 19.602385 18.691044 -20.478813 -1.1176107 -27.476892 21.843765 4.8950543 7.639428 13.541805 37.505608 -16.092894 22.174278 -26.655453 -4.8531146 9.129572 -6.701771 -1.5752643 13.830879 23.86127 36.649883 40.9444 18.317968 -30.739964 -1.853705 12.640821 -52.536957 25.35493 37.861538 4.1803913 20.857975 42.964745 -27.379414 -14.475496 14.802233 24.845188 -9.807173 23.555136 13.653747 46.839325 -5.8298903 -26.970839 4.5393853 3.6784055 18.890148 37.976116 -49.001102 -19.346863 39.8269 -27.737934 6.1233916 10.988538 -0.3356101 -23.289202 7.82108 -20.557098 13.758288 24.484222 36.6064 51.845722 0.19624907 -35.68181 7.8228884 -23.327993 -28.55573 25.172222 6.260967 20.25561 35.278023 -14.986254 26.832026 11.807829 30.503593 -6.752456 2.1148381 -10.897695 -4.00254 45.378468 20.7176 -47.639153 -48.843826 3.8784573 6.467126 -16.730013 4.348121 28.728743 15.9690075 -4.372056 -0.33579415 23.532606 35.28404 7.2495995 45.54296 -13.268007 -2.3656845 -3.7726238 8.065852 -1.7788582 27.129103 21.168629 6.642777 -25.327038 -3.7349455 13.363334 12.171475 8.6250105 -32.69157 2.612636 1.7904638 -2.143059 1.2650418 -12.6577015 -5.0796323 20.52492 -35.615543 1.2175838 -4.8490763 -27.963322 -7.475608 28.961945 -17.156757 -10.873084 16.28941 -19.213715 16.827614 -65.80851 5.006856 -21.39611 -0.98037523 -25.511917 30.4739 -1.4602549 4.432884 -21.646013 -12.956606 0.2807327 1.2077326 41.22781 3.9693813 -13.585105 5.9632425 -6.7024655 -16.020355 10.085165 -6.534493 11.82697 13.349013 10.44011 -10.533424 -13.515987 25.149055 22.609983 -4.037244 -7.465896 13.77772 4.3470073 -8.185631 21.28727 -31.970655 -29.538599 -15.063493 3.1949942 -21.463285 -2.169146 -15.364707 17.58275 -0.9042952 1.3611782 -30.009785 29.203867 -11.637281 -22.437538 -15.89301 0.8321799 5.8370976 3.5002155 37.87058 -16.78974 -20.24309 24.715414 -19.032177 -19.715603 -9.896795 -11.287578 -10.906172 31.815807 9.708542 3.0279663 -2.1158652 25.824547 21.995188 25.97098 5.379168 23.321898 0.42199764 11.018029 -28.655054 24.368326 -5.4934525 16.437069 21.997946	(2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoic acid is a C82 mycolic acid having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate.
122391319	5.249939 18.72382 6.079687 -5.182814 4.5500345 -24.35858 -0.82265055 15.420359 6.9984803 16.171228 13.625043 -12.574165 -1.4369924 9.917153 6.375023 -7.4424963 11.925611 -2.0306082 -33.93304 14.897493 -20.52315 -18.570175 -19.084658 -17.647718 -17.783003 6.2611113 5.2930202 20.12938 -7.8365245 -13.775674 -0.8192275 1.1158446 4.643051 16.989027 19.653275 7.894221 5.6465993 18.992563 -0.44570926 3.977765 -12.946407 1.3314817 -4.1781693 -8.164517 -19.1753 0.40557063 9.3030815 0.26323256 -2.3904643 11.163158 19.262259 -0.6558105 13.241712 9.838347 18.62863 -2.022757 2.7852957 -0.10455765 -8.238399 -14.510145 5.7648234 -13.533906 12.936108 17.266155 -5.4599752 -2.201918 6.5142493 2.00592 5.5322742 4.124415 0.2973734 8.973895 -22.178085 10.698072 -0.29079753 2.822122 -18.095549 10.247071 5.847974 5.305496 -8.04633 -8.621776 -0.18571405 8.59566 2.725194 -2.791414 13.63545 7.945091 16.816912 -9.6351595 -5.1766114 -2.745371 7.7418866 4.3947873 -6.1716547 -0.13491952 14.840951 -1.5067596 6.190019 3.5627267 10.536548 10.030848 -11.132947 -1.5090878 -0.842684 -2.7600183 0.5778887 3.0680006 8.606777 23.222324 -18.782476 -5.114594 -13.098622 -5.0438294 13.088112 -3.1394246 -3.7496154 2.1528077 12.445548 13.994012 16.275806 -0.5017803 -25.682125 -1.0805312 9.511456 -21.29843 29.02655 14.995426 -5.1744094 23.14998 12.897797 0.5095831 -19.168531 19.942469 27.533546 1.3227162 7.562904 1.599072 28.776392 16.782461 -4.6205416 -5.2514505 5.8924627 18.074022 28.79201 -24.665346 -8.310254 27.041496 -25.222345 5.7549834 17.042019 -2.0133948 -24.671309 6.040898 -8.361373 7.1051183 19.937923 21.640516 25.90717 -11.934576 -14.460704 1.4427726 -23.616577 -10.628328 6.3022604 -10.29047 33.116432 13.229145 -16.167776 -2.7810767 8.126264 13.308429 13.140736 -6.0081186 1.947438 -7.7878494 26.22232 11.793736 -3.2264109 -2.7310033 2.862721 -4.753735 -7.6829042 -1.3882065 15.263658 1.2204014 -1.3492498 -3.832017 2.0928118 -2.6556184 16.957941 11.580677 4.5032163 -4.4190927 -2.9831495 10.7887945 3.2790806 -4.8414187 -3.0012732 -1.2664322 -8.547801 -11.503197 13.784315 17.17009 1.837476 3.3947024 1.7596592 -4.3763723 12.096441 13.161804 6.581748 5.598546 -0.36564934 3.7913344 1.1698185 13.640115 -7.146054 9.702363 14.141492 -1.0203506 -3.0425081 -9.550416 -8.254492 9.2726555 -17.439194 -12.303232 -6.781671 4.1311083 3.646597 -2.9101756 0.9976375 13.095036 -6.5867124 -4.53112 -1.909027 2.294232 18.308596 -3.7568557 -4.539331 -6.352861 6.252748 0.75365984 -1.8001852 -5.9432282 13.275977 -1.238017 1.1125699 -9.451883 -4.8617206 -2.0381525 15.341245 10.675992 6.585248 2.1464915 -3.5349662 7.489533 4.2948904 -22.058847 -5.9898477 -1.4974879 -3.9715066 -8.603249 -4.846604 -3.3280587 6.7662416 -4.6043434 10.979232 2.8149009 9.782798 -6.5232005 -0.116737515 6.423039 13.404004 -1.7279431 25.004988 5.9424496 -5.5750356 -13.367505 -1.3853009 2.0131102 -0.4727163 -6.3651257 -10.486512 -0.7019461 13.129387 -12.413289 -1.1074367 -7.5905194 11.0767 -3.6596642 15.430851 -4.6222754 17.32988 -7.0045133 1.9011682 -19.90853 -2.4988275 11.3422785 9.16811 7.7044616	Mevalonyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of mevalonic acid. It has a role as a coenzyme and an Aspergillus metabolite. It derives from a mevalonic acid.
6561	-0.47885472 0.9250087 -1.2030368 -0.79449993 -2.1398919 -1.1770413 -0.4758622 0.058195524 -1.7783263 0.8176279 1.8253436 -2.2821898 0.38711327 1.828436 -0.14160725 -0.73254645 0.39008254 -0.47582757 -2.8966608 0.7505998 -1.8664522 -0.72535205 -0.7253991 -0.59209216 -2.0855815 -0.6650969 0.3839534 2.6776803 -0.6284765 -0.999189 0.41734815 -0.9717698 -1.0649085 1.6021942 3.1461332 2.2131088 0.14537327 -0.27395573 -0.8062087 0.87368345 0.5780706 -0.6795367 -0.71333927 -0.7132427 -1.3690825 0.17753454 1.4464186 -0.41720918 0.085570216 1.1644831 1.8678961 0.21815413 0.5069608 0.42197025 0.102142155 0.41917545 0.08562158 -0.31404388 -0.3623932 -0.83014244 -0.25626028 -1.3731544 0.8928021 2.3378673 -1.216163 0.978226 1.5797002 1.5620725 0.42414176 -1.5746088 0.3323539 1.8455684 -1.6828487 -0.6172228 -0.5363544 -0.33989704 -1.5658747 1.4364641 0.7530832 2.3271475 -1.0098355 0.12480566 -0.18347766 1.6270761 0.23520887 -1.4604877 -0.38161623 -0.6585492 2.3318374 -0.80538034 -0.93662727 -0.29357427 0.117140874 0.33697003 -0.5682154 1.6292821 -0.1054874 0.6655972 -0.7748983 -0.034090832 0.47595814 -0.8144106 -0.486046 -0.45981482 -0.4728207 -0.27765656 -1.3026282 0.32000297 0.0022048652 -0.06592572 -1.5725986 -1.7152703 -2.049296 -0.37562424 -0.3519406 -0.110577606 -0.15413754 1.4507511 0.18513273 1.4482838 0.68100417 0.5853222 0.23083532 0.34672225 0.12077134 -2.0848222 2.240575 1.7011782 -0.52622813 -0.47269958 2.1662107 -0.43989915 -1.5875492 -0.08877168 -0.20157097 -0.6694613 -0.09024961 0.16752604 1.9358747 0.35179114 -0.53084654 -0.21351436 -0.7807437 0.9185221 0.89784575 -2.2518606 -0.7110344 0.6429265 -0.6283549 -0.92426944 -0.50934625 -1.0910504 -2.4744008 0.89952743 1.1121082 -1.0879369 -0.39274547 0.43167886 0.7713421 -0.7790189 -0.65049946 1.4103484 0.589589 -1.4494957 0.17331226 0.15338217 0.63043684 0.9872382 -0.24025063 -0.5560289 -0.66961926 2.4265838 -0.39504552 0.25090092 -0.8977066 -0.7221505 1.0869354 0.9734824 -1.4427516 -2.3154824 0.6087625 0.15635464 -0.756671 0.3839907 0.7619766 0.12189873 -0.86980635 0.60620105 0.50938356 0.9726491 0.95136535 1.7890666 0.87678134 -1.2987834 0.6517936 -0.38754153 0.8279767 0.45740676 0.6952771 0.5281467 -0.12058586 0.4508655 0.5035137 0.8826598 -0.02778256 0.63363606 0.42798784 -0.06115198 1.3976793 -0.18301181 0.21669337 -0.41155696 -0.10417951 -0.36546832 -0.41631284 -0.3204797 0.9251728 0.07872423 0.116487995 -0.22817627 -0.8951432 0.3144079 -0.68883485 0.11001027 -0.96565694 1.0104384 -0.5667293 0.19917785 -1.483558 1.2824197 0.5387299 0.9484172 -0.29181892 -0.5536731 1.7852358 -0.6832339 -0.13339217 -0.9443593 -0.25505653 -1.1425533 -1.4597992 0.6301726 1.2644484 -0.2043358 0.38417366 0.7347717 -1.0440996 0.20587525 -0.84563047 0.48148763 0.6639416 0.15384227 0.71680677 0.7776583 0.18202397 -1.0136456 0.69348246 0.1797705 0.17352182 1.0611775 0.24068671 -0.18425256 -1.0858666 -0.166071 -0.50273776 1.2907505 1.4863669 0.33689052 0.77733886 0.20083696 -0.106893264 -1.48654 -0.87700796 0.2546977 0.8266008 0.07762779 1.5430524 1.324609 0.7658894 -0.77342576 -2.5194585 0.9335408 -1.2826998 1.8110464 1.7604638 0.2106067 -0.958773 0.17034554 1.0695508 1.1511481 0.9940545 0.38736457 1.360172 -1.7711678 -1.1172612 -0.9181178 -1.4538724 0.07178204 0.012006789 -0.13452658	Isobutyraldehyde is a member of the class of propanals that is propanal substituted by a methyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite. It is a member of propanals and a 2-methyl-branched fatty aldehyde.
72206653	2.4976292 13.139527 -1.7334883 0.84816706 1.539943 -17.897558 2.33887 7.869783 11.970923 4.323137 5.9647856 -7.440352 -4.989861 15.6411495 3.5936756 -1.7028896 8.788067 -3.4583104 -27.191168 13.604944 -9.262355 -15.94367 -12.542928 -4.1486354 -10.874283 0.3334033 0.2877068 11.062834 -1.1083977 -9.36028 0.5734715 0.36699837 4.119091 10.293834 18.355238 4.2734833 1.2647977 9.755326 -2.6185064 -3.1677077 -7.514438 5.5663595 -0.645849 -5.1921916 -8.329328 1.0290215 3.907365 1.7209897 1.8115171 10.080376 12.006071 -5.6318555 8.547251 4.450186 12.678122 -3.4718206 -4.762692 1.0735719 -8.945996 -3.1140203 3.5071912 -3.1312554 4.9990983 9.694523 -7.5291753 1.6392133 2.7051764 6.952651 4.720582 -6.1357174 2.72219 5.460424 -14.808217 5.0368423 -0.0024038106 -2.67137 -17.22003 11.510903 4.79123 6.5791054 -8.734877 -9.284139 0.61217 4.687709 -1.1749114 -3.380004 10.557006 1.6073705 9.338657 -7.714273 -4.1978827 0.62868655 3.268741 2.9390652 -6.6474166 0.415654 10.182679 -1.2511165 3.7575278 -2.948583 7.028521 -0.1184738 -14.535582 -1.9990263 8.622538 0.8578374 1.2068275 -3.6514008 2.2191043 9.691832 -11.612643 -0.27887133 -0.2626933 -1.435398 13.866262 -6.5578194 -1.3853586 1.8229008 10.479076 6.9527617 11.063622 1.6096494 -17.83357 -4.075629 8.982907 -18.810122 20.22865 7.607791 -7.4014263 11.447332 4.881916 3.9157395 -17.404716 15.978909 23.207651 1.7605696 11.641147 -0.99577534 15.261969 18.113453 -0.20339903 -3.0588582 -0.18558517 7.3668776 21.599743 -6.5556536 -6.047089 20.702526 -14.680529 0.93077266 11.710112 3.9841497 -19.93014 0.95728916 -2.0690382 4.368855 17.870825 11.176495 14.500677 -8.700581 -13.818849 1.4697462 -18.918324 -0.48173293 4.9484878 -7.6275635 25.330515 9.4978075 -12.45531 -4.79856 7.87934 9.856786 9.898263 -4.1965957 -2.00404 -3.4903805 15.897248 9.444446 3.533358 3.9383216 -6.3963485 0.9972364 -6.9066105 -0.45239863 5.1019926 -4.891316 0.7956383 -5.632361 1.4836918 -4.2024584 9.257759 7.135825 3.841097 0.17018554 -2.741558 8.046031 2.2073817 -3.787492 -3.357108 1.9486353 -3.5630944 -6.1672254 8.04034 12.487596 7.435149 4.794169 -0.30119047 -3.411879 5.0035076 8.940434 5.0626283 1.054523 -5.2192464 2.4204865 -3.430224 5.989359 1.2888892 4.4382257 4.280035 -5.8467994 -5.490108 -7.0423865 -4.4166145 5.6938987 -6.1912465 -10.519029 -7.6441 -1.6373093 2.808987 -2.2780802 0.32715988 5.847072 0.8146429 2.4951355 -5.6314573 -1.4159172 10.18054 -2.3937902 -8.177397 -6.0726705 -0.54492414 -5.164677 -4.5749683 -3.0128162 8.428644 -0.379223 1.8802028 -4.7575316 -2.1503305 -2.1655533 6.100825 5.550553 0.30405778 4.1707625 2.7396843 8.081324 0.80546665 -15.597091 -4.594424 2.5288012 -5.8663726 -3.1000187 -3.8808713 -0.74347657 0.030787498 -3.937487 6.3938336 1.2974305 5.4103465 -0.5172632 2.5289154 2.1044183 4.103492 -5.3430934 13.660692 8.692175 1.2250099 -8.354625 3.5881412 4.193094 0.10052178 -7.1160226 -3.9242878 2.7379982 6.682501 -11.901552 -4.1634626 -5.1878567 9.501589 1.224891 0.90608454 -9.04995 16.209713 -5.79052 0.5077832 -11.564132 -5.4445004 0.3811049 3.8560255 5.500752	DTDP-4-formamido-4,6-dideoxy-alpha-D-glucose is a dTDP-sugar having 4-formamido-4,6-dideoxy-alpha-D-glucose as the sugar component. It derives from a dTDP-alpha-D-glucose. It is a conjugate acid of a dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose(2-).
22848356	-3.2401204 6.6184454 -1.2120227 -3.387903 2.2235496 -7.1282043 -9.885915 0.44167706 -2.8501532 1.2118914 8.977043 -5.8880286 -0.40765503 8.976704 0.027363107 0.82790816 2.0689201 -2.5289638 -12.94302 6.8570857 -12.581302 -1.8286318 1.4993169 -8.492493 -4.8677506 -0.70123094 0.19923817 8.215568 0.26251125 -2.8946304 -1.896004 -0.3229198 5.221295 6.6943393 -0.7651252 4.35905 7.6275716 2.3597143 -0.9235342 -0.03061086 -5.216022 0.4872678 -1.0154148 -5.7516146 -4.525773 -5.950231 8.178025 -5.6872883 0.58066344 2.3496513 8.499676 4.1439457 6.5227003 1.2053684 0.8495267 2.1387806 -0.8121291 -5.4083753 -6.90637 -2.4839468 0.30224964 0.38378292 0.2996089 2.2369833 -0.5358606 2.4280937 3.31173 -0.25091255 2.780376 3.041638 -1.4132189 6.5969315 -2.0125203 0.7552512 -6.3262477 -1.2895651 -3.9813828 4.9474325 8.544188 4.508144 5.631987 -3.5715814 -0.14734358 -2.1342764 1.0704063 -3.8470566 0.913626 2.186598 10.600908 0.45072663 -7.2415752 -10.9558325 0.8743503 1.9359092 0.42337894 2.6422622 4.0681977 0.22107626 -6.24213 2.8340566 2.7373872 -2.2529888 -2.6562681 -2.650283 -1.2312195 3.0128345 0.39948857 -1.2242756 0.5691011 4.98114 -4.501068 -5.8834434 -3.258579 -3.025465 2.0654495 -4.027168 -0.33309865 2.4763467 1.4144096 2.572511 6.120717 -6.437154 -7.8611145 -3.5226054 5.1059275 -7.321017 10.486426 8.117782 0.51096004 2.1096263 6.061663 -3.0772069 -11.468319 6.454606 7.815842 6.9734197 -1.6658316 -6.063146 3.5025034 2.9341722 -1.5386606 1.4464175 2.312658 6.734618 11.604294 -13.353873 -2.6983178 4.874522 -7.1805844 2.4543796 5.7115607 -5.593137 -8.974852 3.4833238 -0.22771862 -1.4185786 6.2202992 2.9277148 1.1783828 -5.703002 0.0019062348 -0.57430094 -4.62386 -3.0275364 0.9757017 -6.3916445 13.088831 2.6938887 -4.7606816 -3.45024 -1.8727187 -0.5381829 9.608075 -2.1887255 7.186152 -8.662585 7.067003 -1.551498 -4.469803 0.19238794 9.079451 2.0358005 -3.6995206 -2.8875136 8.084213 0.008179218 -9.172575 3.9851415 1.0142173 2.252737 13.447438 1.6267686 0.18750955 -6.39966 -4.000233 -3.8870926 2.2413583 -2.28876 -2.852999 0.8563542 2.0994077 -4.837206 3.3884945 3.37582 -0.7179555 3.151004 -3.3748698 -2.0841095 7.224331 3.8105483 -4.8221803 5.1020617 1.698004 5.809534 6.8821607 4.8953204 -5.195425 5.6750746 -3.8595765 -1.283878 6.1200967 -11.265675 -9.594008 -5.2637253 -7.7204704 -1.6394441 5.8619514 -3.3177085 2.5395122 -2.110095 3.7021725 14.951923 1.9163545 -4.179715 -0.843476 2.3264332 -0.8622001 2.6464021 0.9619088 1.8628819 1.4969459 -2.7993064 -1.071144 3.6666605 0.8280091 -1.1892664 6.2346935 2.8123305 -7.3496194 0.816876 1.1871797 8.653653 8.798265 -1.7226255 -10.413038 0.7626838 3.317472 -7.2604046 2.5876706 -3.752544 -2.1794915 0.7346851 -3.5170472 2.7030163 -6.516141 -2.4617538 -1.5977688 1.0258923 1.7632492 2.5791874 4.7888684 -3.2736568 4.30945 8.237539 17.40666 -6.3050356 4.584931 3.4771867 -1.33278 -1.4962211 -9.932631 -6.5261745 -10.4116335 7.1965723 5.635467 -1.2148609 1.3523846 -6.385693 1.8102186 -0.31924224 6.3653994 5.0319653 7.870584 -6.6462193 3.6293359 -6.669632 -1.4456905 6.8844266 1.9006451 4.011602	Haloxyfop-P(1-) is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of haloxyfop-P. It is a conjugate base of a haloxyfop-P. It is an enantiomer of a (S)-haloxyfop(1-).
51529143	-1.1991796 4.362695 -4.1273885 -3.578195 -3.2934403 -1.5965848 -5.047958 2.9199922 1.7092234 0.30731317 3.0343797 -6.6726885 1.8506943 9.124933 2.3665571 -2.262331 2.7379735 0.23485443 -9.164547 2.283764 -3.4116812 -4.8055954 -0.5873018 -2.627553 -3.6653574 -1.5250164 -1.173428 5.588364 -3.1517305 -6.8132396 1.4260336 -1.1732846 1.0248477 7.0209093 3.8689675 5.240353 1.1873169 1.6363411 -1.8901789 0.07645724 -1.0579784 2.0842218 1.1385361 -6.920614 -3.876278 -2.0249364 4.9550304 0.5192645 0.25415927 3.136437 6.000609 -2.6725426 2.482169 4.6280966 -1.0746113 0.17775637 0.8344609 -2.8529828 -2.0701418 -1.177845 0.25750318 -3.8323061 -0.59486204 4.7767324 -5.241777 -0.48449567 2.7134585 5.699972 -1.4557503 1.5181078 -1.7273418 2.3383021 -5.555143 -4.642812 -1.905037 -0.041765638 -3.762719 5.035796 6.375639 9.362427 2.4922655 -0.73833424 1.9510695 5.245931 -0.80237895 -0.15393126 1.5847473 -1.1067872 6.2717395 -3.3066754 -4.8925023 -2.9330397 -0.91900134 0.013268683 0.52045286 5.288514 2.4051867 2.9946895 -4.9182982 0.18930852 -2.8592353 -6.930952 -3.7004013 -0.93026775 3.709504 -1.0898011 0.85276896 -3.5522249 -2.6387334 3.253142 -1.4984511 -2.6796744 -4.2025843 -3.5030572 4.240826 -0.84107876 3.183373 0.5926376 2.6313214 6.5444965 2.9898653 -1.7870827 -6.0155253 -0.88737524 5.8003745 -5.4913764 9.203037 2.270843 2.106011 2.09191 5.410764 -0.33571613 -7.8232393 0.922136 7.740622 2.6573095 -0.37689364 -0.5726378 7.0004206 8.848769 -2.9921348 -1.5045526 -5.5186243 1.5260344 4.6563463 -7.514564 -4.4202228 2.0860481 -5.477309 -0.12289447 1.7804531 -1.4168361 -13.145777 2.594925 1.6746061 -4.3518677 4.9916224 2.5841362 1.8103157 -7.3148236 0.28809622 0.14133558 -5.104355 -1.289434 0.7383227 -4.4952745 7.2238398 3.3423734 -2.6768513 -3.1266813 -0.786785 0.32306945 4.358076 -1.1272231 -0.24354346 -4.412904 2.185977 4.244145 -0.9294162 0.65491164 2.958103 -1.9937122 -2.2857616 -1.0830835 4.1910524 -1.9875184 -6.3248916 7.6989956 -0.11474691 1.5920051 8.010457 2.7460542 -1.4682919 -4.214556 -0.9558457 -4.050985 1.7931693 -2.1897888 0.37821707 -0.56850266 0.78266364 -2.7199328 0.9702483 5.915675 -4.0402646 3.9394252 4.3454514 -3.7809799 6.2530885 3.9925654 1.7653188 5.4402013 1.708044 3.0068808 5.5237164 1.4979572 -0.85562754 4.8119965 0.23486409 0.26775488 2.1091292 -9.813765 -6.8064594 -1.7539744 -7.4818935 -1.8767028 4.472085 -2.1726418 1.4135646 -3.1166384 0.5250806 8.128509 0.15834203 -4.7811356 2.5085618 0.7593105 1.606687 0.8810423 3.4800577 -1.9674006 -0.16260937 -1.8405885 -3.9406767 1.5313717 -0.17187627 -3.8501813 3.9332027 3.0346084 -3.2924292 -2.1412187 4.5871453 1.9578062 1.9214835 -1.9351121 -3.6794896 2.024548 2.6448207 -2.5069983 2.6249926 -4.230562 -1.3603563 -1.9225364 -6.535056 4.2249207 -4.5333667 0.30605346 0.7074592 0.36056072 0.7466072 1.624701 3.3786964 -1.6011691 0.24522871 8.440792 7.26444 -5.0044947 4.4589787 4.92965 -1.5492545 -3.4963038 -5.0339365 -2.8607414 -1.290741 5.553689 4.713285 -3.1534696 -2.276837 0.8259141 3.4171286 -1.3875253 4.4548273 0.95898604 6.6796045 -3.8034627 -2.4019206 -6.90646 1.1028535 0.9154533 0.047836512 4.048233	(S)-imazapic is a 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid that has (S)-configuration. It is a conjugate acid of a (S)-imazapic(1-). It is an enantiomer of a (R)-imazapic.
134692040	-2.432225 28.637138 17.78862 2.637396 6.9204297 -71.358315 5.6455765 0.4767929 46.005527 11.833369 -3.4014187 -17.611315 -32.412907 26.875814 19.306292 -11.500963 16.575686 -25.672323 -88.198135 40.857216 -19.248182 -50.476997 -39.918133 -19.10017 -38.05991 9.923531 4.784492 21.002314 4.803628 -21.273283 6.007054 -3.103427 11.699451 29.860456 62.198036 -1.7072325 -15.577619 37.623528 6.7272058 -2.756091 -42.450405 14.340057 -6.521868 5.9404225 -9.300389 -0.02141381 -2.427227 19.262066 -1.6722276 71.95878 24.179716 -10.967696 32.839924 2.3234482 54.24548 2.2303057 -13.240797 28.894762 -13.430519 -4.5864763 11.839072 -26.466578 -2.12388 22.022514 -16.898945 -3.8724349 12.265647 13.355142 -1.1656945 -29.477554 2.8043623 16.149656 -28.835154 21.474855 4.7110157 -19.052927 -57.200214 43.928074 -9.931537 9.491225 -29.419373 -24.198053 -14.312319 7.039884 16.585592 -4.6722045 33.36256 11.449281 25.837908 -16.919666 -4.179981 -2.6194947 0.8844187 7.038523 -4.6983533 -21.149082 31.653183 8.848983 2.166781 -11.843852 31.202972 -1.0710355 -46.716312 -0.82131755 32.0409 18.521217 3.7994194 2.4812737 7.518833 15.720105 -21.508604 22.616938 15.906639 -9.127106 52.87699 -30.31776 -19.141724 12.05322 39.80141 24.76504 36.798794 11.204494 -44.38177 -13.360361 20.134743 -75.51034 54.40723 26.105173 -42.378838 28.012526 -1.2312107 9.685276 -36.722076 53.922443 77.6528 19.424505 23.272009 -7.349011 45.49098 47.41429 -28.561573 1.5605695 13.139357 12.904465 80.08211 -23.79811 -27.741411 57.132446 -43.764545 9.693149 36.67944 14.152797 -31.020134 10.16576 -5.397845 29.30888 60.31973 36.629353 67.34819 -14.338672 -62.30218 4.299438 -28.611706 -2.3358228 23.046228 -8.159464 102.004364 26.103226 -31.561985 0.94260466 29.394733 36.9135 28.170874 -14.0586195 -10.732618 5.715183 45.18531 37.879295 -8.498368 -3.086368 -38.680653 10.738296 -36.07646 -1.8013434 8.023273 -11.591064 13.33486 -32.08242 8.833181 -7.5017986 22.392437 18.58036 6.44428 24.713852 4.6354647 27.603373 2.261336 2.4167678 7.093105 7.9107885 0.42486268 -5.594061 19.30672 46.5569 22.007467 -6.380496 -14.015515 -0.76943296 -6.4341483 29.136913 8.062369 -11.90839 -31.034044 -17.391247 -21.472845 31.050606 -6.27526 0.8504188 18.413326 -25.41897 -10.040249 -7.153007 0.6159219 31.398066 -14.0209465 -34.971844 -37.52509 5.7105594 20.25418 13.488344 2.0624154 9.086439 14.933086 4.675333 -9.2783985 4.4281516 46.25045 -1.1944257 -49.5954 -22.962194 -12.970327 -10.999433 -2.4984071 -5.7193317 32.647602 8.838226 5.3508425 -29.640982 -6.3405313 -6.4340086 9.088475 12.762016 -20.738895 17.842419 25.405428 34.97634 -1.9545215 -55.60514 -28.066149 11.367486 -28.02419 -20.500559 10.672592 -3.5758893 9.086132 -19.49967 26.220324 15.007698 28.759472 -4.068903 2.024508 6.019392 4.1057987 -1.8757102 55.515125 53.716236 -2.0329401 -25.517273 26.178537 22.760502 8.04952 -15.722686 3.2288017 -0.54128206 33.766506 -30.778896 -21.16849 -18.396378 43.03099 11.612813 11.928274 -17.985308 62.301006 -2.5400467 21.162506 -45.412487 -9.5557 -14.210344 24.902699 15.541591	Beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-D-Araf is a branched oligosaccharide comprising eleven D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl units linked to respectively the 5- and 3-positions of the arabinose residue distal from the reducing-end residue.
11651158	-0.40934098 1.9420598 -0.37168226 -1.8073435 -2.1724567 -3.2625618 -0.9627493 0.5260316 -1.6970482 0.38891512 2.1626716 -4.242603 0.26144215 0.85502046 -0.62935823 -0.7115289 -0.79304934 -1.2953155 -4.327848 1.6235955 -3.0154755 -2.7744288 -0.3519249 -2.8439956 -1.6783619 0.2866996 0.7459838 2.2598228 -1.378471 -3.008045 0.5476196 -2.4600813 -1.2533766 3.1786404 2.636237 2.3355086 -1.1965901 2.060325 -0.69915086 2.4770722 -1.4862057 -0.034694683 -0.7057513 -1.208864 -2.5382645 -0.19629091 0.35453942 1.0769969 -0.334974 3.3324726 2.713431 0.9160026 0.424639 1.9486705 1.264882 0.55898404 1.4820875 0.9417971 -0.73924077 -1.6190088 -0.4130619 -3.5970612 1.887149 4.232804 -1.2834303 0.71992266 2.7051582 1.1851923 -0.45132732 0.5710087 0.30435324 2.4221992 -2.6527822 -0.73439145 -1.1990671 -0.74856853 -1.9189174 1.3507872 0.37598377 1.9021395 -1.8424662 -0.44331995 -0.26731926 2.6870732 1.5908899 -2.9250045 -0.13753283 0.69831324 3.7457237 -0.030791387 -0.46825743 -0.9547107 -0.2837571 1.172371 0.26609 2.8855016 0.14499457 1.0730777 -1.7937937 -0.06298042 1.3539143 -0.7697221 -1.7777194 -1.519136 -0.13933574 -0.9785449 -2.245922 1.5729349 -1.2903403 0.8756657 -0.7153525 -2.6772056 -2.8191311 -0.8942127 0.4396055 -0.40078104 -0.11339398 2.4926908 1.248117 2.3554027 0.7612411 1.1620581 -1.8756359 0.014800906 0.52433914 -1.5195284 3.4103327 3.4052343 -1.067618 0.106098235 3.1119645 0.7812166 -3.1659656 1.8019089 2.531888 -0.560438 -0.61371255 0.73108256 5.0635614 0.05928698 -1.6497751 -0.24578288 -1.3634421 1.5059937 3.2381227 -4.3431582 -1.058892 1.036705 -0.5630799 0.6584915 -0.9787289 -0.84363174 -4.2939444 1.7703061 1.1304603 -0.5423844 2.1307871 1.8558469 2.6201205 -1.4203053 -2.4735467 0.4482902 -0.36572397 -2.451712 0.22537129 -0.7300769 4.00261 1.6582367 -1.5927727 0.61617535 -0.49814337 3.7246525 0.730081 0.71256787 -1.995035 -0.32327622 4.039574 4.014967 -2.577127 -4.3929825 0.46563318 -0.66099095 -3.2110236 1.4586076 2.1050105 0.45019776 -1.3988274 0.6958146 1.8080379 2.0820086 1.5982918 2.899329 0.88305116 -1.5254705 1.2250396 -0.16825995 1.936576 1.2804375 0.26453227 -0.47369 -0.670171 0.8192755 1.0495582 2.0161114 -0.28701475 -0.5619037 0.758201 -0.15072322 1.5743576 0.8920794 1.4741797 -0.89066064 0.43581152 0.03699188 0.9954226 1.4908023 -1.6830777 -0.7686356 1.7525054 -0.7224879 -0.9969845 0.39443955 -1.3271815 1.8781381 -4.069107 0.47852546 -1.6864321 1.9393325 -2.247724 2.129626 0.8728841 1.6739581 -1.4741395 -0.9295712 2.2322793 -0.60325736 1.178117 -0.47122693 -1.6770422 -1.3200741 -1.2551609 1.0679256 1.2637199 -0.26919177 1.7011724 -0.5202441 -0.85070306 -1.0014553 -2.0200732 -0.2006756 2.5090303 0.9911653 -0.8985758 1.6684079 -0.46410772 -0.89465135 1.2508218 -0.05440352 -0.5553404 0.86989737 0.95219785 -1.3724738 -1.0837498 -0.49475098 0.27067325 1.2661841 1.8541546 -0.39189982 2.4388711 -1.3525493 1.1645175 -1.5806217 -0.9227023 0.63433063 2.5411959 0.9512391 -0.14850861 -0.5325215 0.60783124 -0.6855845 -2.2783766 1.0243675 0.81934464 1.9763291 3.4964936 0.10656738 -0.434133 0.35275775 2.2094367 0.78852093 3.504249 -0.43922648 2.8419197 -3.5714927 -1.5234845 -3.617942 -1.3767879 -0.1297743 0.8325965 1.8023957	(2S,3R)-3-hydroxy-2-methylpentanoic acid is a diketide with a pentanoic acid structure substituted at the alpha and beta positions by methyl and hydroxy groups respectively. It is a diketide, a 3-hydroxy monocarboxylic acid and a hydroxy fatty acid.
10883829	2.5505567 8.709337 0.93093234 -5.6011767 1.6373787 -8.794554 -2.989942 6.5257244 -4.342959 3.7206767 7.1391416 -10.847679 -0.5029371 0.41949096 -1.8460888 -3.133769 -2.168397 3.0194955 -13.47273 3.0156765 -8.419189 -6.627668 -3.0901392 -11.044377 -4.9086704 7.7328 0.12181306 7.470717 -5.4657087 -7.001689 1.2287881 -3.639913 -0.77680254 6.488234 8.647187 5.732948 -4.5433197 12.2944565 -3.9320078 4.9740586 -4.5706763 -6.4013653 -2.5006185 -3.635689 -10.720638 1.056509 -1.2168207 3.17984 -1.3468225 6.1612716 8.238238 2.978449 4.855264 5.2255883 6.2527943 -5.704918 2.5581155 -0.2980109 -2.0495367 -5.40664 -1.5684329 -11.788126 5.858029 14.233022 3.6698635 1.1020833 0.88851345 -0.9720172 1.635205 -0.2776522 0.18857121 1.5006887 -7.136693 5.6308064 -2.3348002 1.5966825 -2.8383627 6.19755 1.0124801 3.139609 -6.3987236 -2.9389515 0.60343 5.8418055 1.4510418 -2.73649 7.2187862 3.8058827 12.781481 -4.563944 0.635934 2.3587918 4.496301 -1.7538517 0.64566034 2.1768632 3.2366922 -0.41558594 4.322236 6.534185 7.807096 6.031235 -6.2011733 -2.7255576 -6.120454 0.9001312 0.8880774 4.1371703 2.9835634 7.7825394 -5.3092346 1.0994079 -7.886847 -1.1433403 4.1858983 -1.8632915 -2.400664 2.8383327 6.7962675 8.757601 10.2117405 4.6042113 -12.413713 0.8667402 3.0376127 -11.3782625 8.479018 12.255731 -0.6529087 5.4455137 10.891823 -2.8022397 -5.466746 5.412348 9.898725 -3.6435828 4.558699 2.105699 14.630062 -0.64148283 -5.334521 0.32588238 0.32705393 5.7260747 12.888908 -14.5782175 -4.144199 11.684683 -8.22744 2.5631938 5.247127 0.19017538 -10.18776 3.1475513 -3.9564826 5.1366863 8.087276 11.687308 13.609122 -1.9508209 -8.293538 1.7301093 -7.702239 -6.897794 6.8323836 -0.07630446 10.0979595 5.9067106 -4.024234 5.5711727 3.608635 10.622703 0.9877981 -1.563335 -3.8227775 -0.9528806 15.822939 6.4632864 -9.161562 -12.818191 -0.6272456 0.22855523 -6.195535 1.0226649 8.563661 4.132757 0.872478 -1.0557857 6.558618 7.210685 3.21491 12.365874 -1.2443691 -2.596346 -0.25302932 3.628796 1.6606147 5.228927 1.5260172 -0.5418299 -6.847355 -0.79325825 5.8450074 3.4402027 4.806243 -4.7177567 -0.5162876 0.31748468 2.2302508 2.1249962 -0.015696675 -1.3624797 2.7706819 -5.2569256 -1.3217735 1.5180993 -6.167076 1.6935203 10.442642 -3.8199239 -5.10478 2.5171564 -3.1669986 5.35361 -16.198822 -0.37779903 -6.5290904 0.6625498 -7.0611916 7.1805143 -0.19379349 3.9105155 -5.5895863 -2.4193172 1.3956822 -2.1614513 10.383176 -0.42941317 -4.6420455 -1.0002177 -0.7807797 -2.375333 3.5605283 -3.0810542 7.1960773 2.9523387 -0.9942792 -3.8758335 -2.259388 5.783617 5.927125 0.24757977 -0.43274933 4.2327466 1.0834326 -1.416886 4.1259027 -8.8374195 -5.926958 -0.7207156 1.6383784 -5.054173 -0.49797672 -3.5948987 6.77389 -0.28920233 3.2555165 -5.4381046 7.32933 -4.669796 -3.0985875 -2.458178 -0.14210862 -2.304162 5.4748144 11.730642 -3.8174758 -7.300109 6.0675964 -2.4197779 -1.9011158 -3.108646 -3.58784 -0.92349815 10.294365 0.17095613 0.8280576 -0.064883724 6.6546087 3.9098282 7.489147 -0.33300632 7.318142 -4.2701273 1.8457799 -8.58167 1.111227 1.7781515 4.915804 6.078177	Phytosphingosine 1-phosphate is a phosphosphingolipid that is phytosphingosine bearing a phospho group at position 1. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a phytosphingosine. It is a conjugate acid of a phytosphingosine 1-phosphate(1-).
86289597	-1.6785543 3.5122993 -4.2037015 -6.3167224 -4.6349325 -3.6784298 -5.0999885 2.0967984 -0.22922125 2.9902515 8.936051 -8.3362465 4.049263 12.521848 5.5035667 -3.7890508 5.8408484 1.3723407 -14.26763 0.1259785 0.911201 -5.9759126 -0.47951815 -7.292785 -1.9110333 -2.9191666 0.1546486 14.423403 -4.263384 -5.181182 -0.14403328 0.35920972 2.790584 4.1979012 4.9119606 6.36538 -1.0249627 3.485745 1.2723168 -3.2329931 3.617224 1.0427159 -1.1779575 -10.817094 -1.029166 -2.6495733 5.0615377 -3.1065967 2.186837 6.1195507 8.201345 -3.5378556 5.0717907 8.246075 1.2535689 0.30801362 -4.385303 -5.2015567 -2.5776563 -4.1889157 -0.4099279 -2.5442927 -3.809442 6.5710406 -4.0367126 0.20844612 3.3065996 1.2630751 2.2724786 4.6772947 5.620123 1.7800913 -6.611567 0.5402121 -3.08725 -2.5673063 -9.155331 9.473314 9.005964 5.6833453 -3.0811696 -3.013901 -0.9279985 3.246117 1.5629973 -0.38942775 -0.4102996 -4.870445 10.3745985 -4.5073786 -3.7151752 -1.701151 4.2435727 1.0654274 0.74825597 2.932628 5.4845295 0.82575935 0.25060695 -0.2620663 0.6576966 -7.695198 -9.223125 -3.7219527 1.8161297 2.6016185 -0.06699622 -5.7648616 2.7685726 2.6103098 -4.2888703 -1.8159693 -8.774152 -2.3318827 3.4436805 -3.045109 -1.2521546 0.30264738 3.6495786 8.856817 7.410603 -0.17412387 0.9432265 0.50958735 6.260313 -12.45126 9.72064 5.759577 -3.2200656 5.815277 5.418289 -1.2007822 -10.424311 1.940151 11.761307 3.5049334 -0.6747382 1.8647282 11.201967 11.844469 -7.4886065 -2.1726036 -6.116407 4.8284106 8.670359 -14.96718 -3.4831383 1.3465246 -9.586041 2.1780999 2.6257389 -2.0043483 -18.801928 5.707895 1.7740474 -0.00056681037 7.178909 6.664532 5.876151 -8.992446 -8.114535 3.2782671 -3.5488043 -5.340474 6.649646 -3.4496276 6.7956905 8.892349 -4.7036576 -1.8381283 2.3346407 5.422414 2.6345987 -0.77475804 -2.463264 -3.7361712 8.04255 5.579606 -3.6516263 1.1435416 2.27186 -0.4757579 -8.750161 -3.9647875 4.590389 -1.5975268 -7.932488 5.9742837 -0.3592477 0.51087606 1.5024763 6.0826964 3.8069496 -2.6390514 -3.3315237 -1.3393645 5.4723577 -3.3833451 0.6740919 2.07688 0.32027525 -5.057648 2.8221035 4.848732 -1.194975 0.83522224 -0.6339042 -5.507241 4.1295104 0.79359853 -3.3209581 7.9737816 1.5739447 -2.7251108 5.079996 -0.62995267 2.029633 3.8979752 3.4854522 -1.2432256 2.2959955 -1.5279794 -6.0112295 1.6348286 -10.027382 1.0718356 4.8253984 -1.7415739 1.1357592 -4.252671 3.6364946 8.513468 0.54945576 -7.4764514 0.4631787 0.5991607 0.10547895 -2.8158991 -1.1222903 -6.3038077 -0.6583921 -2.3937855 -3.74547 -3.0150528 -0.8320949 -0.95354056 3.602246 -0.4804409 -2.7786396 2.888531 1.9150959 3.5143008 4.0686393 -0.19260964 -1.2825028 -2.0249746 3.618671 -5.9645348 0.7769823 -5.156068 -1.3179941 -10.181378 -6.5724726 2.5832083 -3.9633677 4.8757024 2.7190495 3.507655 0.7908822 1.4286339 -0.30793422 -3.2112446 2.827548 9.026521 6.2735095 1.1883385 2.8876638 4.099783 4.8364925 -1.8662542 -13.484598 -0.7651808 -8.711568 3.9285383 7.9665318 -4.4349065 1.4414822 -0.13130654 10.542329 3.5642495 2.8992484 2.877259 8.9883995 -0.76766706 1.5060095 -7.5154285 2.4420207 1.6327052 1.6593883 6.918739	7-O-geranyl-2-O,3-dimethylflaviolin is a hydroxy-1,4-naphthoquinone that is 3-methylflaviolin in which the hydroxyl hydrogens at positions 2 and 7 are replaced by methyl and geranyl groups respectively. It has a role as a bacterial metabolite. It is an olefinic compound, a member of phenols, an enol ether and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin.
934	0.060789693 0.033839688 -0.027072368 0.09956307 -0.030832224 -0.13656224 0.0044652056 0.014945737 0.11836165 0.13494454 0.21222185 -0.22773342 -0.07572147 0.063253775 0.10666547 -0.12956631 0.008347774 -0.10586453 -0.14737572 0.10639522 -0.16972508 -0.036043696 -0.076914415 0.0989925 0.0069628768 0.0454973 -0.07088604 -0.012339936 -0.120405085 -0.04534481 -0.03137407 -0.054354575 0.043765336 0.11133405 0.028095746 0.009167273 -0.1001745 0.07166839 -0.05434385 0.09051153 -0.09770963 -0.08011573 -0.073140435 0.01518342 0.035836883 0.1320097 0.23354675 -0.16968542 -0.20673944 0.035697583 0.16049412 -0.03348591 0.1861267 0.13862698 0.11686641 0.1284377 -0.086698726 0.07515314 -0.1718672 -0.016286243 0.28123158 -0.15881039 -0.035954967 -0.0009645546 -0.087287866 -0.022051817 0.080710046 0.25951982 -0.08726948 0.023141751 0.060567264 -0.15370637 -0.18587534 -0.07104184 -0.023829138 -0.13906595 -0.045687024 0.011375066 0.24061327 0.18606292 0.08125843 -0.07402989 -0.18442377 0.121313974 -0.076778665 -0.12023604 0.02464141 0.12184233 0.11686016 0.1329365 0.015756752 -0.06761919 -0.12318185 0.052824188 -0.14375709 0.15254156 0.2405269 -0.051470842 -0.021356031 0.07719454 0.043736912 -0.033383153 -0.2689295 0.0847854 0.076226935 -0.071790636 0.03901015 0.057504687 0.06646 -0.02503405 -0.2584577 0.1429342 0.16043796 0.01818534 0.1791656 0.039885852 -0.030909305 -0.1657707 0.012769635 0.15463914 0.18853581 -0.026445657 -0.185815 -0.14401965 0.084708266 -0.02171567 0.15157355 -0.05756222 -0.030155096 0.15801874 0.016994784 0.009012447 -0.022883296 0.052326363 0.11694964 -0.04643884 0.2675939 -0.061738804 0.122652516 0.122778326 -0.15123479 -0.049234353 -0.013461426 0.0004937184 0.18566805 0.073564 -0.07294867 0.15228823 0.032704514 -0.03292734 0.070239626 -0.08852948 -0.115730576 -0.07909486 0.04587759 0.074890174 0.20412512 0.013158034 -0.060361784 0.09329209 0.022147415 -0.031731546 -0.22398925 0.13869095 0.13277617 -0.117077775 0.16444424 0.06893777 -0.13343115 -0.15452358 0.09138928 0.057912175 0.06437625 0.00048138952 -0.024060944 0.037264887 0.1862572 0.20181432 0.020101326 -0.041915834 -0.08890992 0.12560257 -0.011451632 -0.14496315 -0.034339 0.022343824 -0.043212675 0.12685476 0.19600156 -0.03151947 0.10231285 0.19842196 0.014701092 0.14327477 -0.16441739 0.017696116 0.14552289 -0.057963803 -0.02275906 0.0016874683 -0.10583861 -0.24615127 0.18775252 0.26965445 -0.004429388 0.020871349 0.06786195 0.082545124 0.11636557 0.2551175 -0.13465758 0.06887993 -0.073013365 0.05660142 0.0276704 -0.0045746677 -0.07446294 0.10243291 0.00094728573 -0.03732745 -0.03397115 -0.24612185 -0.04976845 0.0014567056 0.023437731 -0.20941682 0.07544906 -0.08059471 0.20026578 0.03644136 0.09168923 0.22673975 0.025355391 0.15691583 0.010941359 0.004752113 0.0100666145 0.03324374 0.023988115 0.008916904 0.077472515 -0.17327671 -0.10709878 0.0638814 -0.060695276 -0.04402782 0.22128029 0.009721702 -0.11562656 -0.05552947 -0.035081886 0.09573556 0.1184914 0.13455413 -0.07913709 0.082791135 0.001870912 -0.09709611 0.123644575 0.017709259 0.07147072 0.003984319 0.075852044 0.04301379 -0.010505646 -0.12297792 0.044071835 0.05397371 0.12595499 0.10807181 0.187479 -0.054298915 0.03440973 0.23605897 0.2194945 -0.09698846 0.16239902 0.03270132 0.018725885 -0.03774473 -0.012977356 -0.18181616 -0.19539772 0.054196805 0.2610675 -0.24093726 -0.040679935 0.046940364 0.06135314 0.045156725 0.2447559 -0.15179889 0.112905115 -0.1664135 -0.021042978 -0.0960297 -0.15282872 0.008905805 0.30077034 -0.06655302	Nickel(2+) is a nickel cation in which the nickel carries a double positive charge. It has a role as a cofactor. It is a divalent metal cation, a metal cation allergen, a nickel cation and a monoatomic dication.
49859642	7.058045 18.584003 6.055253 -6.6835294 6.73382 -25.281752 -4.5099907 16.562426 6.167862 13.970028 18.071444 -13.269621 -3.2922487 8.146515 6.8959723 -12.600297 3.6232922 -1.9414618 -31.164679 12.625403 -23.156937 -18.30811 -19.077204 -15.209047 -15.990331 6.372295 4.449211 15.713247 -9.908325 -14.771327 -3.1219864 -2.9353426 1.5567824 16.26682 17.35998 8.3078785 3.5474963 18.687103 -0.9720078 4.1531687 -14.108473 -0.25401738 -2.3521905 -6.1324396 -17.337198 1.8986251 10.434554 -1.9825068 -5.8267155 7.5881767 22.169613 -0.7745608 14.676437 11.040848 17.117086 -3.4731383 1.7933924 -1.9091468 -10.525852 -12.254498 7.1763186 -9.903892 8.255993 9.914437 -5.17926 -0.3689568 8.665875 2.0233026 5.2558336 2.1875334 1.6541711 6.611282 -18.400703 5.881531 -2.9889607 0.28149778 -19.58063 7.5806856 7.8437424 7.8338513 -6.649359 -12.184593 -3.0085874 6.7755675 2.2627444 -2.6902041 10.346013 10.181918 15.233557 -6.537957 -4.530808 -1.1690046 3.4143205 4.0504746 -8.744182 1.6360887 17.53501 -2.9722474 4.1651516 4.117264 7.0730033 8.575952 -11.513056 -0.2344144 -2.4306154 -4.302972 -0.30538434 -3.9693336 8.170491 20.460299 -21.501242 -5.205806 -10.08695 -3.0794406 16.073895 1.5114014 -1.8619103 -0.82986486 11.685705 14.417522 19.944876 -3.883828 -25.899578 -2.8651128 11.808405 -21.740223 29.010807 13.673312 -0.88588285 20.350063 12.704092 -0.5743198 -16.072865 18.596743 22.956322 1.9308213 10.205683 -1.8307589 25.225513 15.503004 -1.4014256 -6.5511627 4.149986 15.527459 27.975445 -19.726553 -4.9505367 26.44291 -20.07159 1.8907738 15.957527 -0.0032753497 -19.789036 -1.0593338 -4.5834427 4.3986545 17.800085 18.036882 20.599192 -9.355202 -12.2975025 2.7091076 -21.331821 -8.790942 8.80971 -13.558688 26.33414 10.206311 -19.48494 -1.8260412 8.3389435 11.662042 12.22196 -7.6654506 1.8116738 -6.432052 23.842606 11.684204 2.2092917 -5.695377 1.8615701 2.1115136 -7.5966187 -3.1266096 10.598405 1.0591013 -2.5298092 -1.98328 3.719585 -0.7459122 15.937335 13.801131 3.5318089 -1.7590656 -8.954124 2.9251432 4.1351237 -3.136835 -4.2909555 -2.6465247 -10.387302 -13.994668 12.666469 19.56775 3.0058043 5.798219 2.7765381 -2.1399047 14.048708 15.3952675 1.1576859 2.7675674 -1.5020589 4.844937 0.12979978 10.22534 -3.792777 6.1423936 10.724619 0.10800478 -3.1042917 -9.233354 -9.975554 7.162719 -14.652477 -13.235159 -2.4682434 0.7326437 1.9057324 -2.4218132 -1.9953322 14.9044075 -5.522573 -4.9675374 2.1406827 1.7835157 18.286469 -4.8781934 -2.2172904 -4.8414454 8.579586 -0.607436 -2.636305 -7.139596 12.159867 -0.94160247 5.7343764 -6.028385 -3.7004762 -2.2225792 13.427413 8.848579 7.024802 -0.43852556 -4.6394057 7.7821655 4.285441 -19.062328 -3.5769491 -4.7750926 0.40648818 -8.457966 -1.2146206 -2.2905874 6.5098805 -5.486697 5.1600337 5.7782755 9.588374 -4.455466 0.82687074 6.343959 14.841255 2.2348516 24.486536 3.634654 0.68975353 -13.651962 1.0463277 2.9127102 1.8173251 -8.25545 -9.925289 1.4983206 16.362915 -10.895489 1.3298438 -7.3851686 9.27936 -4.633601 19.644356 -0.6972035 15.650338 -6.8312078 3.7283807 -16.718569 -4.658316 9.599755 7.9464507 8.030608	Sulfoacetyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfonate OH groups of sulfoacetyl-CoA; major species at pH 7.3. It is a conjugate base of a sulfoacetyl-CoA.
102301634	-2.6240065 6.5117116 0.115630455 -7.5635204 2.423842 -11.360738 -3.5827792 5.3638263 -5.2505603 1.1159968 4.7929454 -8.2946415 0.3301581 0.43717766 -0.5786748 -3.3903956 -0.06812979 1.1484785 -12.034474 6.2841625 -8.762901 -5.7410655 -3.2585957 -9.145629 -1.9726164 2.2447689 2.3257017 5.125094 -4.929608 -7.4605756 -0.83035475 -4.3606415 2.7434044 5.0362515 3.1104677 5.942912 -1.0475279 7.1330204 -0.48512208 8.638781 -2.5051553 -1.0859845 -1.2265927 -2.0723767 -9.912795 -1.2940978 2.0943263 3.7161674 -3.2072632 7.918444 6.2872686 3.0857818 2.2181833 4.756992 3.2501936 -3.737303 2.9188857 -1.6031485 -2.9452944 -3.5790763 -3.411336 -2.844546 7.5984993 5.047174 -5.881115 5.948127 1.872922 2.3928435 -0.9205383 2.3148909 -0.034789383 6.919968 -6.46743 0.6351169 -4.763137 0.19430774 -5.339742 2.530238 3.1155138 10.046468 -6.7714567 -4.24644 -1.1114825 6.0754046 2.9005172 -2.7423668 3.8469377 3.859269 8.646725 -0.15123767 -1.0315065 -0.6684286 -2.3018136 3.9436376 -0.6868513 1.3266461 -0.42787403 -0.5574387 -7.5430126 2.9682322 1.2439864 2.5633261 -6.6520967 -5.8780365 2.0224545 -3.3431063 0.71148026 -1.4081298 0.6360527 5.738674 -5.166744 -6.8924336 -7.612149 0.2390224 5.608966 -5.6235466 4.831021 5.0752215 3.9084618 9.152452 4.3058763 -0.19407256 -9.957479 -0.3782255 7.464588 -9.666691 9.820614 11.80716 0.22653823 4.040994 13.823914 -0.06376701 -8.544941 7.9769335 10.552793 -0.17469718 -3.703053 -5.236316 12.309463 3.4236927 -4.0119686 -1.5702354 3.3242245 8.701231 14.906351 -12.493056 -3.1369853 6.9546385 -10.998167 2.8813913 8.2189 -1.2304952 -10.79137 3.09784 -2.9030466 1.455096 10.461553 3.9892926 8.109252 -6.853643 -8.145635 0.7239559 -5.5663886 -8.927815 5.446288 -8.296936 14.279826 4.605682 -4.090087 0.09033109 -3.0211935 4.2848215 5.0309 -1.6159743 1.322083 -4.984434 13.859829 7.9773693 -12.533614 -13.4021435 10.215865 -3.1691558 -6.451698 1.5242587 9.681531 3.086586 -4.7773395 2.1194687 3.458459 4.6247873 12.117482 6.199168 1.1209478 -5.4275823 -6.269834 2.4836597 3.8364968 3.2150273 0.59349567 -3.4008684 -4.247102 -10.413636 4.403128 4.1023545 0.41477275 -2.0570636 4.353909 1.8947188 7.1177416 5.660787 -0.011653736 5.746979 1.657721 -2.1841416 4.939367 3.5458694 -8.9322405 1.569666 3.547168 -2.5271025 0.3538577 -0.16724774 -5.912731 2.3984857 -14.338111 0.32403916 -1.6982845 -0.030881971 -4.3047566 3.2160428 0.15707222 5.986627 -5.49135 -3.3027754 0.32653427 1.9073312 5.06363 0.27766377 -0.66038847 1.0775977 4.249546 -3.2732005 -1.8977545 -1.4047027 3.5665686 -4.799827 0.32765853 -0.9733218 -5.120716 5.902569 7.6839085 6.105392 -0.035553917 3.205214 -5.746313 -0.45976293 9.055461 -9.743587 2.6747537 -3.2461782 0.47514242 -7.11919 -3.847695 0.89745116 -0.38182855 -0.70056427 4.3181405 3.407862 6.5109477 -2.2929854 -1.6245759 0.53567475 2.7793438 8.3209305 12.320176 -1.3924491 1.0411414 1.4154903 -2.200523 -2.5803363 -7.05813 -5.697102 -4.1871567 4.9297194 9.22992 -4.1717463 3.597121 1.7876909 6.542477 -2.1556597 10.7339735 -0.6057564 8.8587475 -4.7986035 0.2806185 -7.091791 2.0938 0.6451917 5.1128182 5.2150645	Lys-Ser-Trp is a tripeptide composed of L-lysine, L-serine and L-tryptophan joined in sequence by peptide linkages. It derives from a L-lysine, a L-serine and a L-tryptophan.
52924053	5.7347364 9.866229 3.0946867 -7.5327387 4.5898767 -8.115421 -4.464849 6.3886375 -6.7233844 7.041794 13.033533 -9.2872095 3.3230321 2.473251 0.48611283 -6.4174943 0.14372718 7.060812 -17.758997 2.133706 -5.7112823 -7.191857 -1.5285063 -12.927995 -8.779612 8.909188 0.023974564 14.806893 -7.939313 -10.418995 -0.11792127 -7.538134 -4.217954 6.9927864 13.862523 9.725215 -3.3052907 19.281763 -2.2267487 7.1255336 -2.9086385 -9.372843 -4.137864 -5.0689425 -14.274491 3.3361616 1.7037696 1.8658061 -1.372745 4.4662137 12.741882 3.2284465 10.700795 4.799438 8.702282 -10.240636 0.79086244 -0.6640178 -2.3377254 -7.4159374 0.29747188 -14.438098 3.43701 16.298952 5.514511 2.3244627 2.3572292 -3.6989322 7.601088 -6.6520486 1.2880121 0.22734204 -8.243639 7.165522 -1.3964174 4.3938065 -7.8439965 9.306166 4.1867976 5.607078 -7.281401 -0.8710228 1.083401 9.1773815 1.2689369 -1.3242977 6.2607436 5.343501 17.66418 -7.808032 -0.09092794 5.912734 10.2780285 -3.6749487 -3.5153525 1.205397 5.632407 -0.39678383 7.6181407 8.351088 8.046519 5.4316025 -5.7771363 -1.6027802 -13.841384 4.8928103 0.9449855 -2.664286 7.009111 14.199849 -9.026969 2.2015765 -15.207388 -3.2622948 5.080372 5.91967 -6.011986 5.9826884 8.212749 10.895404 18.337242 1.9674914 -7.529086 0.7659954 7.7359276 -27.605127 14.804656 19.134266 -1.2696382 13.969202 14.348605 -9.742009 -7.375643 5.859617 11.441005 -1.4322822 6.413667 2.6731532 19.53373 3.4015546 -7.867746 1.5642192 0.6848161 6.1725354 17.426258 -21.042696 -2.7823648 17.066376 -12.997543 0.9163276 4.6778812 -0.0069605857 -15.568771 2.7131398 -6.081244 6.59492 5.4706297 15.874066 22.028973 -3.2216613 -13.827355 7.5556145 -8.418457 -9.573878 13.540282 -1.0038382 7.4883184 13.995303 -7.497558 10.379766 8.802286 15.077852 0.49908373 2.6708643 -2.4944832 -0.07756938 22.717257 6.434417 -11.404625 -14.052894 1.0724589 3.7647045 -7.9193816 -3.806535 10.129234 5.090064 -5.3019195 1.8426523 5.1142206 9.534378 5.9136987 19.384684 -1.4827552 -2.57189 0.9462373 2.4961379 3.6840065 8.055359 4.5885286 3.0251777 -8.446663 -1.2869388 4.4257774 3.3323722 6.301192 -5.529856 0.47068945 -2.4208133 3.537033 2.4446716 -5.9541698 -0.65756774 5.0574865 -11.020152 -1.6711237 -0.45545447 -4.029483 -0.95231557 14.486962 -4.7980523 -4.9105887 9.554345 -7.408094 4.9213085 -22.956553 0.06400083 -9.040752 -0.37754878 -4.5782285 7.3149185 5.5015774 5.8053384 -4.6921916 -8.682296 4.4241433 0.12216333 16.111473 -2.5735178 -9.608275 -3.51997 -1.197607 -1.2415332 5.0734243 -6.0169144 6.1014524 4.5662985 -0.41950113 -0.67470074 -2.9496503 11.814836 7.107767 3.4426463 1.364152 1.7589697 2.5814335 -3.9495845 8.804203 -9.396471 -9.089743 -6.5377107 5.958933 -7.4676557 -2.0230186 -8.112872 10.926589 0.40802622 3.5909977 -7.565158 10.385063 -5.1275916 -6.635184 -2.056708 3.933644 1.5648074 4.958436 17.282782 -3.288972 -6.7730246 9.553011 -5.4315143 -4.1123376 -0.5918336 -6.99534 -0.46897963 11.850175 5.2901607 4.4014163 -4.5230503 7.877603 6.1942906 11.31156 4.3508725 9.267375 -3.9861236 8.378251 -8.3687525 0.10163268 4.669039 5.0400143 7.1550775	1-[(11Z,14Z)]-icosadienoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 20:2 in which the acyl group is specified as (11Z,14Z)-icosadienoyl and is located at position 1. It derives from an (11Z,14Z)-icosadienoic acid.
71768153	3.3926473 3.7959254 3.2293658 -11.018028 2.9002795 -6.3463144 -2.4422812 9.297052 -7.390312 4.865767 6.1149025 -11.906499 0.35929686 -5.9564834 -3.6286745 -6.728782 -4.0186825 8.434539 -10.855227 -1.8650692 -8.455976 -5.143028 -1.0082154 -20.310274 -2.6492903 13.445057 1.1062802 11.425998 -8.076774 -6.6347876 0.854746 -7.824037 -0.07058741 7.8240604 8.939899 7.7006197 -8.772499 21.992754 -4.1343985 11.824029 -4.3971486 -14.867939 0.008583311 -1.5920382 -14.181819 -0.058151513 -4.729176 4.8567786 -1.4022146 9.266648 9.773105 5.2414565 8.61328 8.356233 6.824178 -11.30274 2.6867359 -2.6435735 1.788593 -3.8112202 -3.1722245 -15.023721 0.372086 16.62086 10.026207 -0.120073736 -2.2782822 -1.8449295 4.142383 -4.111106 -0.3958402 -3.5369053 -5.133698 8.924855 -3.840058 -0.3742111 0.19224915 7.6969194 0.7933578 0.9090415 -9.997404 -4.326561 0.31643802 8.448497 3.348537 0.35383287 4.7074513 5.4476132 15.626893 -7.864389 3.3658726 11.059166 8.323645 -2.283816 0.8978106 -2.8477547 1.6622438 -0.55039257 7.171403 12.465913 8.152452 7.4284344 -7.3970017 -0.8869115 -13.854108 8.27659 3.551472 3.1265664 7.0429845 12.751286 -6.5397816 10.782251 -10.752623 -2.0382483 2.9718432 -2.4892943 -0.64575577 4.137842 8.131682 14.698731 17.538195 6.0369043 -12.146921 -0.8976322 4.2413907 -20.016039 8.673481 14.181087 2.5362632 7.3972588 16.43317 -12.136787 -4.547265 4.8802657 8.872805 -3.3666072 8.462134 3.9064972 19.52326 -2.6885557 -10.943565 2.7763247 1.5346618 7.8365555 16.045675 -21.005756 -8.387495 16.467165 -11.288275 2.4548335 6.1762943 -0.46186647 -8.31488 3.3703184 -9.026178 6.6421256 9.4199915 14.832489 20.75342 0.73156357 -14.043573 3.2166686 -8.646772 -11.129021 11.14783 1.9134362 7.539068 14.043045 -5.759134 11.40461 5.6187162 11.037575 -2.1764889 0.52834964 -3.3736901 -1.8426563 18.751492 6.63814 -18.367437 -19.65377 2.3891635 1.7493227 -6.5542936 1.9944261 9.875477 6.543018 -2.7525234 1.2091961 7.944596 14.038419 4.513301 18.399612 -5.8885803 0.34073055 -3.2330575 3.1604598 0.16839191 10.929024 8.193351 1.841182 -12.07012 -1.8632134 5.7740746 6.2833295 2.6006308 -13.716387 1.4791954 0.9418133 -0.2662584 0.6614331 -6.477537 -1.430907 7.646163 -14.394456 0.823986 -3.4176967 -12.474577 -2.2832112 12.61068 -5.564843 -4.872959 7.777901 -7.8314886 6.887755 -26.547846 2.3549595 -6.26441 0.34262797 -10.132228 11.432175 -1.7556467 2.4467957 -9.428541 -5.440258 0.16866061 0.54208744 16.843534 1.1613142 -5.045464 3.7378983 -0.85311604 -6.459352 3.9674633 -4.179691 5.439186 5.693165 4.641588 -3.5614204 -5.9195805 10.717811 9.257719 -2.3088534 -2.2195303 3.7369907 1.6934769 -4.259522 8.460974 -12.553927 -10.96069 -7.315507 1.4528383 -9.23859 0.5226072 -5.995542 7.7412515 -0.70269746 0.911501 -11.102714 11.181261 -4.68794 -9.619406 -4.8478427 3.5031664 4.769858 0.49350154 16.615492 -5.6678057 -7.4268594 9.373901 -7.391284 -8.15471 -2.943434 -5.0537066 -6.451431 12.605317 4.838456 2.3640225 0.2069271 9.338033 8.609064 12.617746 4.041727 7.4230585 1.2624882 5.0356836 -10.543604 9.55863 -1.2137265 8.202789 8.169527	Omega-hydroxytriacontanoate is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxytriacontanoic acid, obtained by deprotonation of the carboxy group. It is an ultra-long-chain fatty acid anion and an omega-hydroxy-ultra-long-chain fatty acid anion. It is a conjugate base of an omega-hydroxytriacontanoic acid.
91825684	-1.6841745 18.355812 0.86695206 0.94389236 2.447818 -30.99791 0.24024494 9.778418 18.132318 3.694145 5.3683777 -12.54373 -10.009154 18.986097 3.0352774 -5.9804306 6.1707163 -4.688549 -37.369602 17.682323 -15.704274 -21.14749 -18.842506 -8.75624 -13.669128 1.7159851 0.7252341 12.694059 -2.3742497 -14.605384 0.52375966 -4.5491 6.513809 12.833889 24.169619 4.267616 1.222341 12.279698 -0.90371317 -1.6446663 -12.45849 8.377681 -1.3062308 -5.0334616 -12.4868555 -0.4854639 3.9947145 6.9178696 -2.092365 16.397993 20.137106 -4.465545 11.5147085 7.206266 17.324837 -5.8365383 -4.889966 0.76337945 -10.435762 -4.029797 5.0837264 -7.0413675 5.9603124 8.371135 -9.62306 2.9432645 7.388996 7.8196387 4.383232 -8.111972 4.5335646 8.395433 -16.509369 5.8934674 -2.1734629 -5.1491084 -23.687744 16.468916 4.258855 8.198118 -10.85679 -16.540419 -1.6536722 5.1599054 1.5873027 -5.111612 17.389675 8.207913 13.932298 -9.336551 -3.2620087 -3.9432354 3.3231277 5.217067 -8.148887 -0.3413342 13.542981 -0.22893651 0.536615 -3.5138495 7.819552 3.0717745 -22.671612 -2.8740683 12.345868 0.035953052 2.8674374 -1.8300151 2.360961 15.12637 -14.369719 -3.3714497 -1.9302831 -2.4773002 23.626192 -7.250768 -2.3363247 1.3138134 17.94556 12.474715 16.113142 -0.503473 -26.833569 -6.2925415 14.000954 -26.205849 29.278227 17.23087 -7.6074886 18.754921 6.8831315 6.3134527 -23.078205 21.882862 36.267418 3.874662 12.5510025 -1.0856148 24.251406 23.34038 -1.1610718 -5.694119 5.9273076 11.512069 35.403976 -10.452853 -5.960862 28.096304 -18.471449 0.012368125 16.59183 5.067545 -28.805286 0.8408067 0.5332432 6.575359 26.96855 15.405965 22.597944 -11.577802 -19.146568 1.7579594 -24.028427 -6.115268 8.81308 -12.872752 40.508385 10.365064 -18.622381 -3.5949736 10.052212 12.255087 15.237921 -8.33231 -1.2605681 -3.8579204 23.053051 13.846458 3.3214219 4.4733224 -8.847746 1.1961443 -13.905194 -1.8391196 7.207869 -8.468522 0.17103052 -7.1160464 4.5695333 -5.8358088 16.636534 8.254164 5.6840105 2.963861 -5.711884 10.711954 6.473484 -3.1784358 -4.751436 0.3914448 -4.8793325 -10.164618 9.492233 19.236176 11.372309 6.4257107 2.1948385 -6.947409 7.8878593 12.16554 7.222357 -0.63800263 -7.561153 4.3254533 -3.9239426 10.668924 -1.5952796 5.020578 7.3886404 -7.4799595 -3.9394336 -13.734528 -7.4540167 7.33925 -11.357912 -15.4522505 -10.672184 -2.5848446 2.9663556 -2.269338 0.3537138 8.685178 2.8926175 3.6192322 -5.1865807 -3.4833715 16.83997 -0.87425303 -12.436657 -9.206747 1.9145169 -9.515277 -8.9479265 -5.6971674 13.937576 -0.643525 5.6657867 -7.5803494 -4.654213 -3.0927808 13.069472 9.506722 -1.0184176 6.8841906 3.7386477 14.90499 0.79991674 -22.46659 -8.867783 2.5545437 -6.529159 -6.14803 -1.6949743 1.0317166 -0.030836016 -6.5069327 5.9999285 4.756695 9.846334 -2.9407444 4.0787287 2.4333377 4.466057 -0.30059862 23.913454 17.327429 3.1433148 -11.439304 4.8813796 7.3890123 0.0844317 -10.469399 -5.228059 2.523456 14.457435 -14.199259 -8.7108135 -9.46154 15.094823 2.3638413 6.1596346 -7.578139 28.046078 -9.54238 4.335452 -18.290886 -7.1426115 -3.7599154 7.943886 9.289118	UDP-N-acetyltunicamine-uracil(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-N-acetyltunicamine-uracil. It has a role as a bacterial metabolite. It is a conjugate base of an UDP-N-acetyltunicamine-uracil.
5281670	-2.4801614 1.6831262 -2.1492417 -2.886053 0.9464341 -8.866206 -4.0729475 3.5619657 0.30566978 0.7455252 7.83476 -8.949476 0.74649936 11.668268 8.409893 -0.00866968 6.6083374 0.4332462 -12.768859 4.6705804 -4.022755 -8.027482 0.98498696 -6.209075 3.507845 -0.9300746 -0.53224695 7.944511 -3.197348 -2.1526136 -1.1538471 -0.9940535 4.631609 3.5476403 0.9242231 3.8652294 0.47042042 1.9731948 1.6156547 -2.3716283 -1.0950618 0.34608087 -1.0596974 -8.153448 2.961236 -1.3224932 8.573428 -3.6332884 2.7759156 9.211682 5.9217916 0.6754601 2.3708763 4.886114 -2.6903706 3.3436031 -7.9892125 -4.4754667 -2.5511906 -1.354599 -3.9106488 -3.295257 -1.2146828 0.40656856 -1.3020811 -1.5489287 1.5585095 2.78296 -2.87523 5.979269 4.786951 -2.269027 -0.37225232 1.043616 -3.1551702 -6.352419 -7.1080656 11.633829 9.283561 7.8170056 1.2368846 -5.259068 -0.6631961 0.017394446 1.1894511 -0.8776024 -0.16138765 -2.8947701 10.454752 -4.3487883 -0.5910746 -7.456004 -1.639882 -0.20234789 2.206255 0.820235 1.6269234 0.5218946 -6.335613 0.621654 -0.013980225 -8.444396 -8.949096 -2.1250713 6.8806453 1.666976 -0.83017635 -3.3567038 2.7141492 -3.6371558 -5.6698155 -1.4160336 -1.7780429 0.38856748 7.9936953 -5.0367517 0.87463385 -3.2033322 3.1370857 9.041894 4.822882 0.81647426 -6.405984 -3.9324672 8.8029375 -6.0635347 4.511282 6.084422 -5.483975 2.1333606 2.460872 1.4453795 -8.4093075 -0.7496194 11.618359 6.585386 -2.2660995 -4.836745 4.4808955 8.719448 -3.913546 -2.9574385 -2.283902 6.6127443 10.901119 -6.7159314 -1.4732761 0.30461264 -6.8209567 -0.1312778 9.527057 -3.333963 -15.47346 3.3618672 -4.5313053 3.3319712 7.1470184 1.4068824 -1.4680252 -8.42895 -2.28052 0.49580854 -1.5101134 -3.8578928 9.924671 -3.5147371 12.603837 4.2354126 -1.5859267 -6.129499 -0.4340248 2.8804855 7.177413 -2.9808514 1.3499235 -0.67484736 4.5320587 0.3374032 -4.2798014 4.8458138 4.383119 -3.2307956 -10.571256 -3.6855955 4.0527644 -2.6757276 -5.8409023 3.6995318 -0.7300968 2.2093213 5.959712 -0.6213339 0.82968897 1.3673489 -8.5927105 -0.80536497 4.791106 -2.8317857 -2.668001 -2.8253305 1.7942812 -9.730135 3.0781033 3.4418936 -1.7526957 -1.5931611 -1.0868639 -2.7773342 4.8052096 1.604342 -1.870893 6.751043 -0.17892563 -0.4294099 4.1055217 0.75368106 -1.1396241 4.642314 -1.8642575 -4.630918 1.1189243 -8.256883 -5.2994294 -2.055923 -5.7300224 -1.9581901 7.794729 -3.2517679 1.9159709 -6.232649 4.708325 8.983891 3.2548134 -1.6279447 -5.2034583 -0.5130677 -2.7149324 1.6522075 0.18409471 -4.2528334 0.9294085 -6.4576645 -5.86287 0.23904654 3.3062885 -2.043576 3.2015605 -0.71912706 -2.443591 2.052832 1.7092772 6.804476 2.613587 1.1293302 -3.9369378 -1.5169873 2.765475 -6.974743 1.6031556 -6.610166 0.16248988 -6.476514 -5.5344543 4.9542108 -8.068705 -0.2502063 0.45035154 1.1405946 1.2799237 5.669275 4.83286 -2.6686666 -1.0935628 12.534116 9.398662 -1.4416883 4.981241 5.3027716 2.5345201 -1.4491186 -9.297433 -7.150445 -5.087455 6.1347136 6.5502996 -6.377322 3.149298 -0.0056804866 8.495547 2.8650947 0.6235511 0.5217192 7.024063 -1.4390013 1.9579687 -5.322563 3.960693 -3.6069758 3.3914907 2.976391	Morin is a pentahydroxyflavone that is 7-hydroxyflavonol bearing three additional hydroxy substituents at positions 2' 4' and 5. It has a role as an antioxidant, a metabolite, an antihypertensive agent, a hepatoprotective agent, a neuroprotective agent, an anti-inflammatory agent, an antineoplastic agent, an antibacterial agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an angiogenesis modulating agent. It is a pentahydroxyflavone and a 7-hydroxyflavonol.
5280606	3.939722 10.405708 1.3974657 -8.761415 -2.1118913 -10.510659 -5.744123 4.800088 -10.560101 7.4311194 11.807154 -10.808469 4.56868 2.2165897 1.0438933 -6.8682103 3.6348598 4.416571 -17.206606 6.4559255 -5.317845 -6.8296413 -4.072496 -12.641551 -6.311745 6.6758833 5.871438 11.992177 -7.0091906 -9.943858 -1.4162921 -4.9021144 -2.154121 8.642538 14.423577 9.498568 -2.5326173 9.470641 0.74206007 7.42435 -0.48004976 -7.313696 -0.2603371 0.5561045 -11.425698 5.3248367 -0.85134095 2.8293352 -5.0530033 4.4309754 9.080274 6.2559166 4.6057234 6.9390144 2.1566377 -4.451711 -0.6141649 1.5955272 2.2202384 -6.940307 -1.1167505 -10.77429 2.1667135 13.484516 -0.5925984 2.7445238 3.8181374 1.0401067 2.6898048 -7.3339796 7.634146 2.325008 -7.180642 1.140334 -4.4505405 1.6269697 -6.1800184 7.768954 2.0415044 5.931099 -7.543239 -0.554638 1.3670907 11.698836 3.2193718 -3.207421 -2.7575877 1.6917799 11.519127 -4.7520947 2.0027611 2.8550923 6.9690166 0.64527375 -1.7842124 1.4330329 -1.5685542 -0.8128623 -2.7823653 4.388726 6.5279555 3.1856432 -7.0485697 -3.9610329 -6.2075515 4.240822 -3.085586 4.865802 3.1831512 6.4903865 -5.241365 -1.564814 -12.729247 -5.6770334 -1.5226766 -1.3352369 -6.351917 8.434523 6.4238772 12.819154 11.591622 1.3823456 -1.0114305 1.447438 7.0443573 -16.341772 12.191786 13.435022 -5.541382 6.0441093 11.674738 -3.985279 -5.7073426 4.5689163 10.308879 -6.5215154 0.5078776 0.8156291 17.69793 2.8688173 -3.6367602 1.4865781 5.7337656 8.025099 13.663797 -17.738956 -6.9314146 11.21696 -8.342063 -0.28277266 0.39455009 -2.7170393 -11.151274 4.710159 0.2340914 0.38566938 2.5207849 11.065925 15.193195 -2.7672117 -12.882748 6.97999 -1.2713382 -7.257411 8.21446 -2.1761963 9.464889 11.411161 -3.1577454 5.4114833 -2.0157402 10.138994 0.3203256 1.7551754 -3.4157817 2.196009 18.484539 5.6678267 -9.52426 -10.112105 3.9539306 -0.8161876 -10.3859415 0.19067097 8.467568 6.1725335 -5.9571896 -2.6830711 5.264217 7.2249174 7.168926 13.738206 1.8846025 -5.929893 2.024039 7.3240004 6.9860163 4.1376414 7.6136885 0.018840037 -1.8581607 1.5388365 2.7696142 1.416755 3.1455636 -6.015588 2.1205678 -5.441013 6.2746267 -2.1306095 0.053720973 4.257629 6.401254 -7.001375 5.8502016 -2.5260818 -3.495281 -5.0188837 9.41988 -3.7582908 -3.6984181 10.143684 -6.3135853 5.930913 -18.90498 4.290656 -9.278833 0.86969995 -6.276418 8.431561 3.6185195 4.9578066 -2.7278168 -4.945698 3.3785322 -2.221496 7.684082 -3.6291995 -7.6493454 -8.453945 -3.0353527 -2.8907115 1.0061824 -5.157412 1.9271915 4.2935224 -3.0142922 -2.5337336 -6.9647574 9.545177 10.68108 3.1847117 -0.40997285 4.042867 1.9453578 -5.81488 11.879092 -5.1151505 -8.707158 -4.658858 4.3420463 -9.408726 -3.4886694 -3.805226 3.4343235 3.4679642 13.049302 -2.0906537 11.1727295 -4.1661263 -5.6908383 -1.8700325 1.8254387 3.9920325 4.131296 12.840125 -1.4448146 1.2265341 4.88209 -5.723709 -9.719138 5.318702 -3.2621472 2.0728388 10.921766 4.8273168 0.27089325 -0.35557717 10.302977 7.409454 10.5715275 1.4225628 5.7457733 -3.1764662 1.4283961 -5.0237193 1.6193789 2.900534 6.660491 3.8425572	20-hydroxy-leukotriene E4 is a primary alcohol, a secondary alcohol, an amino dicarboxylic acid, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4. It is a conjugate acid of a 20-hydroxy-leukotriene E4(1-).
12771430	6.226587 5.8736715 -3.0832226 -2.703131 -4.6462555 -6.873456 -4.0585003 0.721474 1.788846 8.63309 5.2390876 -7.7611275 -1.8596394 9.806203 0.4707303 0.6147991 10.159544 -2.5823207 -9.965531 6.272573 -8.147096 -9.040567 -8.934113 -2.6974864 -9.059502 3.5775876 2.3233476 16.12413 -1.6018789 -6.938483 0.78368586 1.6953238 -0.84225774 8.214233 11.506202 0.5894952 -2.238112 5.103799 -6.085869 1.8093536 -6.6144705 1.3878331 10.662893 -0.7546451 -4.262774 -2.4762447 3.3876522 -0.6190001 -2.2427275 6.0844965 5.176314 -3.7266488 5.8226542 -0.1701054 2.6560986 5.7753525 0.9089049 5.9944215 -1.052803 -0.82736474 5.5994577 -7.710947 -2.0186243 11.000713 -4.553663 -2.518095 3.4933095 5.3605676 3.2429585 -5.0208015 -4.162553 3.937863 -6.2771497 -0.52186334 4.622348 -6.408962 -3.8833158 9.441246 4.850874 4.6637454 -3.7919579 -3.3228955 -1.5649247 8.731078 2.7605753 -7.783314 4.4055486 -3.2045805 13.259032 -6.0265665 4.2629833 -1.2475078 -3.0082536 2.5343862 -3.592084 5.6678395 -1.0333059 0.60791737 -3.9999564 -2.574153 1.1667222 -8.410803 -9.766386 -0.12730145 5.604061 5.0319376 -9.07326 -6.8824944 -6.060045 9.06808 -9.320962 2.1092932 4.400328 -0.6874727 6.643071 -6.4826217 -0.3274312 0.63353163 6.1490836 8.865108 4.2507815 3.5878265 -5.4595923 -3.2933676 7.0133033 -11.593953 11.068965 5.513097 -5.885962 8.02943 5.185621 1.5189636 -10.350912 2.1434777 9.424334 1.7112942 6.3992553 4.7948303 10.571222 7.910793 -6.8251605 1.2083511 1.4540572 6.566338 1.7569937 -5.2115226 -7.82147 6.795808 -5.2621956 0.6596318 -2.7979808 -2.3281412 -8.353952 2.2393434 4.49991 -2.805132 8.183835 5.1518316 7.9499903 -3.595698 -9.939034 2.057695 -8.016916 -4.864629 -11.612645 -3.838267 10.464601 3.4420543 -6.442039 -2.7508845 -1.205801 4.4789267 2.0925226 2.277388 -3.3700707 -3.4412057 2.2592359 10.554684 -3.6207457 1.3387612 -1.6717914 5.4438844 -7.867427 0.89414644 6.26224 1.260729 -1.0011094 -1.1803988 3.4876292 4.5574307 8.2694645 8.371241 5.530211 -7.2137 1.304737 3.7033877 7.36139 2.0730577 3.2070673 3.6474056 2.6965673 1.4204192 7.065036 8.596064 4.862662 5.0450544 3.6190856 -0.7062435 2.5167673 6.1202416 1.113269 -1.8220353 -5.862835 -6.4822083 2.467024 2.5991461 0.55760694 -5.1579633 0.058063846 -0.16266693 3.9742436 -5.478455 -5.2252445 2.574455 -1.9921179 -7.6413975 -5.0457983 2.166336 -1.7833899 6.0007124 1.1979035 -1.3781973 3.2801163 -0.21905157 1.9275059 3.746109 5.9893 0.90214336 -1.030506 -8.605023 -6.2214704 -2.2554126 -4.9275885 2.633492 -4.3147545 -1.1101189 -0.7447301 4.956843 -3.0295095 -5.64151 5.5001597 1.2771586 -3.327503 3.4149659 -0.26652205 7.197143 7.1767497 -5.1676908 -0.3841841 2.446265 -5.7665443 0.20138933 -4.608553 1.0109726 -5.2034893 -3.1406295 2.765533 -3.3749592 6.4369793 -1.3391354 -2.1106834 -1.8137367 -2.0930564 6.957422 9.1203375 0.09485257 -1.214372 -3.0801759 -3.0596416 -7.5106187 -9.875595 -3.6324453 1.551257 0.2623049 2.0434449 -9.0817175 -11.734408 -2.4943657 11.529403 4.045952 3.9314044 -2.6890693 13.691611 -0.6400374 -4.536523 -13.190262 1.8945358 -3.321979 3.0592008 5.590726	7beta-hydroxy-3-oxo-5alpha-cholan-24-oic acid is a bile acid that is 5alpha-cholan-24-oic acid carrying an oxo group at position 3 and a hydroxy group at position 7beta. It is a bile acid, a 3-oxo-5alpha-steroid, a 7beta-hydroxy steroid and a member of 5alpha-cholanic acids.
90659809	3.5855622 10.159014 6.0136228 -14.229834 5.560484 -16.917007 -4.3309197 10.557492 -5.610099 6.828599 9.342247 -18.223501 -2.4721332 -3.981236 -1.9068888 -8.442777 -2.613458 6.286033 -25.795507 2.5716934 -13.684873 -13.608889 -3.9807396 -26.83358 -7.954051 16.651928 2.3102825 15.199005 -10.05859 -12.497516 3.5216331 -9.839746 -0.26815218 14.579134 18.46869 11.214045 -12.504382 30.010155 -4.1073923 14.106797 -9.844379 -17.19283 -1.8094337 -2.8330715 -19.25738 -0.64695716 -5.8378296 9.602444 -1.4190475 21.831814 15.430132 6.3861666 14.491423 9.992462 15.537906 -13.036203 3.1750443 1.8027539 0.36976993 -6.2935634 -2.593918 -23.659208 4.4195585 25.031334 9.787951 0.6309128 -0.26287174 -1.3347824 3.7479942 -6.47798 -1.1800487 -2.0509908 -11.315124 13.3098755 -4.1626487 -1.6335211 -7.252069 14.6594305 0.5649706 3.270366 -16.930141 -7.1097846 -0.6107794 14.289069 6.6381774 -2.0652683 11.672963 7.343548 25.534153 -11.963735 4.9458394 11.662546 9.614377 -1.5615994 2.5261712 -3.1789656 5.501378 1.7041796 9.479768 14.28646 13.678968 9.874048 -14.367369 -1.3997359 -11.382675 10.8663435 2.700241 5.8631334 7.011119 18.551685 -11.915071 12.888452 -12.178007 -4.230187 9.490306 -6.9673557 -5.0523777 9.488564 15.666634 20.880276 25.093643 9.548556 -19.795883 -2.579144 8.993458 -33.484512 18.503263 23.079395 -2.337212 14.110946 21.069242 -10.609944 -11.16001 14.347307 20.980894 -3.6369941 10.545542 3.9546068 30.742214 2.1437159 -16.339283 2.287115 3.7482708 10.962132 29.814425 -30.1265 -12.967406 26.401585 -20.299686 3.9173923 10.86224 1.2839596 -15.10716 7.7514763 -11.091973 9.482822 18.410582 23.088303 34.670223 -2.8187554 -24.917145 3.958765 -14.497499 -14.941924 17.048912 2.2615058 22.976439 19.150806 -11.587963 14.187043 10.543716 21.337387 0.09093923 -0.86538434 -6.308403 -1.1306714 30.969467 15.48999 -26.172573 -27.162363 -2.0995698 3.5300925 -12.818871 4.151574 14.800047 7.411558 -1.0413648 -2.6402245 11.738154 17.268595 7.4650497 25.318316 -6.186966 0.98335683 -1.0170109 5.7921586 0.8201332 14.354122 10.902949 3.0445535 -12.210059 -2.3588412 8.92823 11.89879 5.2685137 -16.247944 -0.38718238 1.6202561 -0.6167777 4.339459 -6.2338448 -3.4267755 6.7013154 -18.49772 -2.4376101 3.1552029 -15.557939 -2.3731892 17.986454 -10.408158 -7.3203278 9.857466 -9.054037 12.172475 -34.85807 -0.14712247 -13.51545 1.2142764 -11.309234 16.641264 -0.89808106 3.6120071 -10.475885 -7.291308 0.64682937 0.63241446 25.3668 2.1738605 -13.405937 0.9632019 -2.845394 -8.154104 6.2369943 -5.7037683 11.703037 8.24721 5.2978716 -8.978674 -8.271723 13.627356 12.294333 -0.43665004 -4.4073367 7.26937 5.5788097 -2.6497908 11.118352 -20.284605 -16.142204 -6.472599 0.2826782 -13.103129 0.1428814 -8.150783 11.678757 -2.7795997 4.286212 -10.831005 18.833868 -7.139547 -9.798409 -7.061721 1.7149547 4.3303647 8.394461 26.724478 -8.860186 -10.962173 16.761765 -4.973789 -8.79212 -3.870555 -4.393308 -4.6058273 21.759789 4.3382144 0.006445855 -2.02264 17.361675 12.075163 17.77282 2.482874 19.364061 -1.2187996 8.349272 -20.161566 9.704316 -2.3257384 11.937511 11.67182	Beta-D-galactosyl-(1<->1')-N-docosanoylsphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.
863	3.1064148 3.3648112 -2.6970856 -2.1076596 0.92451584 -1.9777348 -1.8219805 1.3822591 -3.1672933 2.847503 0.24181607 -3.4565778 -0.7695081 -0.469 -2.2790732 -2.440967 0.7704896 1.0360386 -1.9694984 1.4301506 -1.6494817 -1.9125532 -2.159792 -2.558665 -1.9582847 4.014583 0.15416494 2.4979784 -0.73236233 -3.1880782 0.33447036 0.29789197 -0.1680786 4.5328712 3.2638445 -0.56309223 -4.139388 2.6870034 -1.287255 1.9253966 -2.2674277 -0.40993533 2.3888552 1.2519679 -4.977607 0.77116466 -0.09592201 0.20633256 -1.280008 0.42219883 0.42995963 1.0152746 2.1586807 1.542784 -0.20529169 0.86320937 2.0406218 -0.26882225 -0.90237486 -2.4134612 2.173027 -3.2584856 1.326623 4.336145 -1.4232342 -0.11765087 0.59738845 1.8683869 -0.06940486 -2.243443 -0.10024126 3.486059 -3.979244 -2.403693 0.07097327 -3.225064 -2.2449975 2.0396647 2.368061 2.0958085 -1.1549747 -3.3307133 -1.9795258 4.569582 2.4834626 0.45137048 2.0838604 1.3312725 5.5053153 -2.7003686 -1.284782 1.2399678 -1.204852 1.5399956 -2.8144073 1.6425012 -0.31845346 -1.4486287 -0.052594602 1.6000404 2.7661574 -3.337119 -3.4220867 -1.1003156 0.6121094 0.59137887 -1.1422871 -1.7398355 -0.4478411 5.062613 -2.3531168 1.0207195 -2.984668 -0.54488766 1.7380447 -1.541898 2.5094619 0.75827134 0.0046490133 4.1221128 3.4855332 -1.0786784 -2.5150826 0.4955296 2.8715222 -6.2966423 5.7531 3.4365318 0.7963575 3.9852216 4.4646554 -1.7433423 -3.6929417 3.0628982 4.298358 -1.8978834 2.4934487 1.3634436 4.535263 1.1716824 -2.6250918 -0.0033396482 1.1742815 2.4571638 3.681019 -3.0333526 -2.9983532 6.017633 -4.3333144 1.3545234 0.5787419 0.20550098 -0.6842901 -0.09189312 -1.3947308 -1.4401339 3.7492964 3.4463797 5.48115 -3.9249833 -4.1970744 -0.43841356 -4.943773 -2.157892 -0.42702746 -1.9848655 4.413434 2.7517962 -0.79359466 0.84374595 -1.2687972 1.8663906 2.1113143 0.9740274 -0.016822968 -1.694632 3.098248 4.331039 -3.5622916 -2.980669 1.2737529 1.1631002 -2.3692298 -0.48262346 3.631786 0.80481404 0.2594264 -0.05226741 1.9078072 2.446279 6.221279 4.4684086 1.6406115 -1.6052017 -2.3177779 0.541855 1.7160733 3.4361472 1.0248224 0.38196862 -0.9948902 -1.9128373 2.0575528 2.3377395 1.0375413 -1.1751938 0.82633686 1.0257628 -0.24786201 1.7950357 1.0069809 0.32743686 1.6416909 -1.8758354 3.054307 1.5086714 -2.4827523 -2.9307775 0.6459406 -0.53906643 2.46835 0.092649125 -2.0100346 0.121353835 -5.0329022 -1.1275989 -2.0248277 -0.9354374 -4.4467263 2.1514616 -0.24017042 -0.7641758 -2.0601642 -1.8233814 0.75071245 3.1559386 3.4161947 0.010330424 0.25977224 -1.0811925 0.9129449 -1.8035977 -1.4033325 0.58546233 -1.4373773 -0.40906242 1.6714406 1.4340708 -0.20433801 2.066322 3.9241548 0.64185315 -2.8327112 2.4602547 0.38974965 3.236065 4.7733755 -2.5720534 -1.3267426 -4.4964056 -0.8483037 -2.8312473 -1.68881 0.5045626 1.0488831 -1.414322 0.32588032 -0.0032007992 4.2932825 -0.18356928 -4.4618034 1.6870788 1.8072686 1.2542062 0.8752717 0.781506 -1.4380676 -1.9161817 -1.3221579 -2.7517362 -1.5377939 -1.4399885 -0.19967699 -1.407168 1.5074122 -1.4754685 -0.0009170808 0.2166852 1.737718 -0.35572916 3.7323534 -2.4345424 2.8407676 0.7724004 0.23417553 -5.6170382 1.8885666 0.48066062 2.0571198 2.8849175	Lipoamide is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of lipoic acid with ammonia. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of dithiolanes and a monocarboxylic acid amide. It derives from a lipoic acid.
25244565	12.154608 34.289486 14.933537 -28.763878 1.0911319 -51.121407 -6.3864694 23.814674 -0.6043506 18.782959 23.946667 -34.90748 -11.410363 -5.5101943 -3.0683708 -17.169111 3.966892 6.9864097 -64.136894 21.975124 -36.52845 -46.15074 -20.264425 -49.101803 -23.646849 26.820929 11.142552 39.91685 -19.958467 -30.790293 6.463247 -28.716993 -6.258043 34.612026 47.720436 19.97262 -20.504158 63.430695 -9.730348 26.071482 -31.844753 -13.51907 1.3142442 -9.820439 -40.8893 -1.7769885 -8.12308 19.402893 -11.603611 47.96312 43.7658 6.269938 33.514187 22.231583 36.708668 -19.054188 5.865461 13.058807 -10.197665 -14.596708 9.060217 -48.710617 10.52192 57.03746 10.452498 2.095353 13.591956 -1.5199163 16.402285 -15.658861 -1.8577609 4.084368 -40.05486 24.817036 -8.760524 -3.1914892 -31.4148 35.828712 5.4217005 15.114401 -42.28456 -23.73822 -6.177048 23.553194 17.923702 -13.9921465 28.607567 20.337214 55.573044 -18.146858 6.6433935 19.41305 12.01567 4.3801775 -6.0251684 2.2414348 24.929224 -3.1375196 13.616271 13.1318445 36.690826 13.088243 -39.323452 -11.131727 -18.297262 17.11611 -1.9687226 1.2820768 11.126166 44.784073 -32.05477 17.734386 -22.22783 -2.2079659 34.56396 -11.476705 -12.5362215 18.22244 39.51639 35.364956 49.326786 14.170712 -49.645172 -10.677906 24.973768 -71.452965 50.157143 55.480988 -12.542641 33.032234 40.085773 -10.053455 -42.452744 42.57846 58.06943 -5.3588805 22.177498 4.6656594 72.97742 17.597569 -28.776716 -0.9734466 -0.36903077 27.343578 69.4209 -65.79682 -19.772884 61.186024 -36.81923 8.763255 19.33761 11.9080925 -42.761272 9.023601 -10.69993 23.561066 52.94681 54.3453 73.19728 -9.160567 -59.699265 6.2590985 -36.41157 -26.54597 27.890291 -10.212059 65.294716 35.799557 -41.58469 23.721458 26.118334 48.08519 11.389923 -2.071245 -15.044251 -0.8752136 71.42536 43.453964 -37.035492 -48.03897 -7.7527046 5.346448 -35.315468 9.072293 25.631908 10.728208 -7.6971755 -3.0344675 30.211355 30.58634 23.610907 56.816578 -2.4361887 7.6744523 -4.339912 13.648252 16.757084 22.765429 14.998032 6.000649 -29.190712 -6.743641 24.469437 37.55868 19.480793 -22.030733 7.557577 0.7282182 8.269638 24.582567 -4.5777326 -10.199406 2.3597357 -29.190374 -6.957104 7.367658 -28.89657 -9.189105 40.194176 -15.009114 -12.949155 18.64694 -20.8736 35.375263 -71.62645 -10.90593 -29.262985 13.122725 -20.124231 31.294704 3.224717 17.082926 -14.36635 -19.009897 9.342852 0.98240614 56.376457 -1.5098046 -36.317265 -12.3556795 0.8983711 -8.473308 9.012647 -14.935947 33.978123 7.1808586 5.0532875 -14.830725 -19.42418 16.282236 31.171797 5.0268264 -12.709224 14.288687 8.915998 5.205438 22.891678 -45.342915 -24.637224 -5.8531694 -3.007682 -27.73004 6.863928 -17.689749 27.000671 -6.6344266 8.912638 -12.81984 42.17095 -18.724663 -9.495507 -6.257347 7.552563 7.8527226 34.842857 50.94096 -14.634621 -31.40957 28.008814 -3.1416502 -15.504976 -8.831324 -10.59393 -3.0490003 41.989605 -3.1757607 -2.7599614 -12.132598 31.943981 12.037064 42.788372 -6.1611953 52.6972 -11.037807 12.715815 -58.48488 6.4946103 -6.9353256 28.559078 30.646458	(KDO)2-(lauroyl)-lipid IVA(6-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(lauroyl)-lipid IVA; major species at pH 7.3. It is a conjugate base of a (KDO)2-(lauroyl)-lipid IVA.
8905	1.3374861 3.1963449 -2.038366 -1.6120129 -2.9034002 -1.2650793 -1.0607276 1.7877663 -2.8694513 0.7725874 0.8574508 -3.7135484 -0.18881963 0.35076916 -2.378947 0.4245788 4.044909 1.4868929 -3.6690173 3.0322745 -4.472967 -1.2660208 -0.96944344 -6.4177036 -1.7057824 2.1725345 0.45673138 3.905181 -3.0785875 -1.3563303 -1.004852 0.35617906 3.9694397 5.3450637 2.1055799 2.4205291 -1.4840347 3.2489152 0.3263149 3.17599 -3.1955283 0.019917969 0.5531881 -1.2080774 -3.4711003 1.3563206 -0.09912652 0.16082165 -0.7390006 1.8852894 1.5043257 0.6280784 1.9181603 3.4573333 0.67638993 0.79103523 1.2404836 0.2576388 -2.3407836 -1.3742895 1.0735443 -2.8291755 1.4383665 5.286741 -1.036199 0.32919842 0.055414863 2.41362 2.2015018 -2.5340908 1.2200822 5.0239296 -3.1327887 -2.322305 0.82829726 -3.355613 -1.2814157 3.747019 4.0013123 1.7803243 -1.9606421 -5.0073247 -0.6020426 4.338573 3.4806538 -2.7166157 0.16609898 1.3642639 7.120798 -3.6735168 0.113750234 1.2077137 -0.01896222 2.645421 -2.0291266 3.0318303 -1.6585357 -2.3871326 -1.3096292 0.5862028 2.0876515 -3.566328 -5.214675 -3.7573557 0.8410024 0.9449236 -2.3640125 -1.0094359 -0.87786615 5.343919 -1.7252084 0.03829526 -2.5655649 -0.62221193 2.3418558 -4.0280604 0.11668533 1.8482668 2.053913 4.5387316 1.0159497 0.8005239 -5.9546185 -2.6786175 4.021096 -6.034899 6.6467094 3.8727534 0.40721232 4.1184053 3.8471322 -0.68626857 -6.5858006 3.5915554 6.508012 0.61046237 3.037205 0.8547374 7.610804 2.9749417 -2.435986 -1.2399726 1.6536356 6.5945196 4.483363 -5.8466883 -3.587048 5.569472 -3.0243628 2.4520404 -0.7455638 -0.30103326 -5.652431 -0.79748267 -1.0193248 -0.9544287 6.221774 3.807131 6.387014 -2.5989115 -6.4498405 0.13378604 -6.6788707 -2.5465088 -0.061952006 -3.8559022 6.589432 3.3325043 -1.7190573 0.5879301 -1.3025699 1.4373399 2.6651788 -1.1477194 0.5497168 -0.22502805 3.6573646 4.9868603 -2.879107 -1.3139504 2.261658 -0.666637 -3.7545707 2.2323065 6.9446216 0.38073003 -1.5700331 0.23227745 0.71881914 2.625993 6.6841836 5.3935914 2.6031673 -3.1755352 -3.9340305 0.78902096 2.814647 1.7442262 0.70945144 -1.0247896 -1.9166462 -0.5600661 2.7575145 3.593837 -0.23794311 0.7038812 1.4505398 0.56271404 -0.3471459 3.8246763 1.362987 2.0501988 1.1984159 -2.0113204 7.2938566 -1.2315028 -2.401092 -4.9533157 1.2717237 0.2166127 2.0033092 1.333184 -5.187272 0.63478464 -6.106441 -1.2296188 -0.027908176 1.0184565 -3.2433963 1.293001 -2.4137323 0.321694 -1.1013073 -2.8555777 0.26087156 2.2530098 3.5085435 1.9937305 -1.1563973 -0.8361048 1.2697964 -4.1890297 -3.2026558 1.6750036 -1.5690054 -2.7408385 3.112031 1.4763044 -3.3261392 2.064753 5.4456573 1.276535 -0.30343488 0.69338053 -2.7058308 1.1825235 6.545746 -6.2207193 -0.45359367 -3.7765594 -3.7241294 -3.2183795 -2.405896 0.94427586 -4.939829 -1.0040711 0.375837 -2.6258743 4.30398 -0.7338918 -2.4328485 1.1701534 1.7350276 2.9437406 3.2536871 -0.1644572 -3.5911088 -2.4834323 -2.9154801 -2.528087 -6.4199753 -1.0088801 -1.5799844 -0.7403999 2.4919052 -3.2949827 -0.8476701 -0.72088003 4.44234 -0.0621669 4.7332745 -3.302678 5.9840016 -0.95180583 0.049955472 -5.252218 1.8260608 -1.779843 3.3341284 2.610318	Piperazine adipate is a piperazinium salt obtained by combining equimolar amounts of piperazine and adipic acid. It has a role as an anthelminthic drug and an antinematodal drug. It contains an adipate(2-) and a piperazinium(2+).
451714	-3.4731948 5.629583 1.6226666 -7.6285524 -1.362767 -17.16074 1.1402397 2.101179 2.7451704 2.4376788 3.6196764 -8.093071 -2.766536 -1.7614261 -0.63640016 -5.15909 1.6707957 -6.521125 -16.470503 8.712655 -8.866458 -11.729737 -7.107851 -8.462782 -6.189049 1.5220846 6.366155 7.554489 -2.6024547 -9.243356 2.0063105 -5.0509744 1.305739 10.837449 10.257231 4.7600513 -3.3343363 8.043125 1.6304847 7.9984374 -5.9989347 3.1671903 -3.4013531 -1.5589585 -10.444924 -2.0340223 -0.14955728 5.782222 -2.608105 14.812096 8.754505 0.60274386 5.551054 5.120801 11.71906 -1.1131984 2.4279702 6.0535183 -2.0693016 -3.7342508 2.1664748 -6.6861486 7.4261923 6.279957 -9.426515 5.042358 8.399498 4.6618347 0.89587456 -2.3069615 1.4145322 7.893594 -13.40861 1.1883744 -4.944418 -3.6012678 -13.22638 3.1673803 1.6025717 7.9006524 -11.715789 -7.303603 -6.816461 6.5414133 6.9581156 -5.695193 2.9355757 6.251888 9.320273 -0.5611611 -3.2243593 0.6224909 -1.3926318 8.387021 -2.4318404 -0.1738269 5.4613028 0.34199458 -3.7927396 -0.056740895 7.2649894 0.9392801 -9.714165 -3.930426 3.095576 -2.2180793 -4.6958175 0.11306923 -0.99849784 8.134336 -8.601564 -2.0580401 -5.1213555 1.2528169 7.3343654 -6.262005 0.8244376 8.232969 5.3144875 8.856159 6.400236 0.717415 -7.7158127 -2.8338606 6.398752 -14.586305 17.512365 12.499833 -6.5261464 6.2608824 9.0588 3.3361266 -12.724253 14.680048 13.696977 -0.51009876 -1.2655377 -1.9767821 19.773184 6.4662557 -4.3709836 -3.5969112 2.5072 7.3541074 17.25211 -13.658918 -4.916361 11.923713 -11.143219 -0.539668 4.817065 0.8910605 -9.633228 5.390716 1.2229321 0.7763798 13.82452 7.33156 15.924918 -5.736693 -17.5353 0.026147816 -7.091242 -6.4484477 3.8428347 -6.946232 21.67218 7.793253 -11.0534725 0.3841993 1.5694546 10.338564 6.4144354 1.4016311 -2.1741848 -4.582319 16.566864 15.387327 -10.087504 -11.844016 0.47774646 -1.0213944 -8.431891 4.5486636 5.19778 1.4281689 -2.5007274 -1.3926662 5.28769 5.0735855 10.717018 7.68366 3.7873871 -1.5096484 -1.3563381 3.112937 5.553714 4.01059 3.3225756 0.14241001 -5.0020933 -3.4353547 4.1088767 11.806571 0.5595522 -2.2072208 4.96527 3.7091029 3.9739306 6.6701064 2.4311974 -2.1909008 -3.2734735 -3.2722974 -0.13691199 7.31223 -7.402368 -0.344907 6.706808 -1.0259843 -0.44757617 3.0614598 -6.3440247 7.9922566 -9.737751 -2.519589 -6.502986 4.985852 -4.939388 7.8859076 0.80442744 3.23976 -7.442904 -2.0138965 1.8973365 3.0233836 8.661713 -0.847683 -8.430842 -1.6571012 1.9574077 2.864293 -0.6959658 -3.179223 5.671588 -2.8967197 -0.18788034 -3.4863172 -5.974322 0.28558412 8.519631 3.4572837 -3.6104698 5.978241 -0.2175846 4.3761163 6.3296556 -8.074831 0.0866313 2.0231256 -0.89458823 -7.8095784 -0.66796035 -0.967453 2.6815028 0.32851073 5.35004 6.8692183 9.591026 -5.529089 -0.92143035 -0.7308975 4.196558 4.4324155 12.140658 5.2120223 -1.6837049 -1.9506758 0.85275346 2.8646793 -5.5507236 0.73615974 1.9698129 2.996007 9.707936 -3.9566963 -2.502642 -0.50400484 7.93669 -0.697747 11.983466 -5.5388207 12.878187 -5.9874635 -0.51956075 -14.790831 -1.4681554 -1.1013863 7.9024353 4.740055	Muramyl dipeptide is a glycopeptide that is N-propionyl-L-alanyl-D-alpha-glutamine in which the pro-R hydrogen of the propionyl group has been replaced by the oxygen at position 3 of 2-acetamido-2-deoxy-beta-D-glucopyranose. A peptidoglycan constituent of both Gram-positive and Gram-negative bacteria. It has a role as an immunological adjuvant.
194306	-1.9233047 5.924813 -0.49362248 -0.9953909 1.1171072 -9.646242 -0.54516184 4.9001956 5.939321 1.0132877 1.1375895 -7.1351113 -2.332845 8.185173 1.049696 -3.2239554 4.0472364 -1.8162483 -16.01984 7.3171597 -5.234189 -8.724845 -7.067666 -6.1999598 -3.983555 0.99686456 1.6679072 5.3188562 -1.6517175 -6.44761 0.33331507 -1.6580622 4.3211603 5.8145003 7.8019958 3.5652354 0.2283222 6.677139 -0.5970197 1.414372 -4.3902345 1.1073223 0.032897457 -1.6336092 -5.853474 0.45595822 1.356589 3.1867967 0.13232507 7.2642274 5.7207193 -0.7614598 4.1645036 4.3643026 4.9366484 -3.048936 -0.7236713 -0.7493135 -3.4836674 -2.3375251 0.557696 -2.2153127 3.544574 2.7185032 -4.0486093 0.88045186 1.6145549 4.6392484 0.08520209 -1.8163708 2.4199116 2.9687674 -4.9430985 1.4719548 -1.3922747 -2.702405 -6.6975975 6.3030267 3.0266414 3.8530416 -3.874382 -7.425843 -0.2847937 4.0352926 0.39931136 -1.9884094 4.872506 3.4269934 5.644185 -4.438722 -1.5191128 -0.011860553 1.5268983 2.2727475 -1.1231948 -0.69066006 2.9106286 0.051996365 -1.9417367 -0.7069584 1.2600938 0.14545885 -10.369977 -1.5444572 5.603611 0.1689432 1.7119269 0.3653764 0.50172865 4.5615735 -4.5425477 -0.4063528 -0.54353213 -2.232705 7.0369945 -4.9217196 0.78068656 1.3800714 4.443489 7.840066 6.306696 -0.06274779 -9.462429 -2.853144 4.673275 -8.876018 10.234058 4.9141793 -2.9937315 6.9918838 4.8998833 1.4347273 -8.061362 8.009958 14.448317 1.4797829 4.064491 -0.319915 11.69486 9.904842 -1.6720428 -2.196136 3.2851746 5.5682235 13.225326 -4.90416 -4.62741 9.980401 -8.663654 0.6629991 7.4756727 0.9107498 -12.110369 0.8704474 -1.7052045 1.8870125 12.208648 5.157141 8.7731905 -4.6004868 -9.276719 -0.38038594 -9.502086 -3.5598664 4.38233 -6.1331353 15.941255 4.700446 -5.7855835 -1.5779481 1.9220474 2.3195946 7.527577 -3.6074595 0.79525703 -1.1896807 8.575864 5.8714237 -1.3827882 0.96784985 -0.67014503 -1.0951376 -4.3754554 0.023503236 5.055847 -2.809794 -0.51176035 -2.0250206 1.6212987 -1.3061209 7.4631357 2.6968794 0.32504052 0.6467345 -3.452975 4.943481 1.2795353 -0.25646177 -0.31499365 -0.53792894 -1.1582059 -4.6820226 3.0505624 6.767991 1.9945556 1.1274544 1.4253563 -2.4199836 3.0787232 4.385178 3.022601 2.8159366 -1.6701818 0.31797582 1.2690485 3.1589718 -2.6245887 1.4890112 1.5402842 -4.4116883 -1.7728744 -4.1451783 -4.251934 3.6931524 -5.543906 -5.063025 -2.7328274 -1.2752688 0.759801 -1.8877677 -1.1183683 2.0607505 -0.8240349 1.0486925 -3.1078837 -0.45121774 6.0640516 1.1853485 -3.2477033 -1.3642657 0.8367201 -5.5623927 -5.2990227 -0.714512 4.572957 -1.1625417 3.084569 -2.1836827 -2.8094816 0.28830323 6.592431 4.1825447 -1.0576726 2.6711743 -0.24616514 2.6040766 3.055255 -9.507324 -3.3227553 -1.4762865 -1.7823439 -5.8553867 -1.9491433 2.1018348 -2.4149892 -1.6838095 3.8162618 1.4325312 3.0886967 -1.3590947 1.4192543 1.9859707 2.2270806 2.851595 9.071549 5.1984015 0.9559101 -2.819913 0.791357 1.2811689 -2.6950593 -3.478022 -1.1911069 0.16945566 6.575558 -5.5892496 -2.7675655 -1.5478685 7.618706 0.5518888 2.9831944 -3.594514 12.034718 -2.768993 1.0020386 -7.681846 -0.46119657 -1.4926999 3.8861015 4.1050982	5-(carboxymethylaminomethyl)uridine is a derivative of uridine, bearing an additional carboxymethylaminomethyl substituent at position 5 on the uracil ring. It is a glycine derivative and a member of uridines.
10476563	-0.40957862 2.9389791 -2.4012716 -5.6888 -2.394716 -5.1521473 -6.62453 5.720903 -0.31044233 4.6538386 9.283887 -10.741926 0.99356186 13.9135895 7.0075483 -6.1280875 8.270189 -0.48858666 -15.642155 1.7711538 -3.485228 -9.631836 -2.481602 -5.1858993 -1.5020648 0.38388786 -0.876014 13.383173 -4.800247 -7.3374534 1.2238331 -1.5606891 4.5250254 5.0874043 4.929429 4.8290496 0.5519182 6.259263 -0.48517376 -1.6231377 -0.21364765 1.7165961 1.3406578 -11.348741 0.7467315 -4.1890745 7.258854 -5.2081757 1.6690357 8.040632 7.3582673 -3.4728143 7.7328167 6.276448 1.0142123 3.081548 -5.8537507 -5.036534 -4.305206 -1.3741709 1.7434472 -5.2881637 -3.5603929 6.558096 -2.2976325 -0.680279 3.1288543 3.7642431 2.83797 2.0818343 0.9851734 -2.063354 -5.501984 1.6254376 -1.9036082 -2.7940903 -7.1305633 11.615887 8.2874975 8.426256 -1.1558924 -3.53674 0.7404567 2.23716 2.0556583 -0.6315746 0.54836535 -3.3884497 11.036674 -4.712224 -3.1790392 -3.0295057 2.281617 -0.8896423 1.916556 1.9541488 3.315348 3.6286235 -1.9355415 -0.4548448 -1.4772694 -10.874032 -8.6476965 -2.0505443 3.0712886 5.184504 2.4248526 -9.140842 3.6878276 1.4907355 -5.754837 1.9216597 -6.640244 -2.8078506 7.193951 -4.8225145 1.4445864 -1.8788447 3.9102237 11.772501 6.9346943 0.1611358 -1.311348 -1.5893087 7.9059186 -14.026912 9.363378 4.9147806 -4.0929365 7.1290584 6.0167418 -0.09442374 -9.119474 5.1030927 12.980003 3.8576276 -1.2916995 -0.49613705 7.8864965 12.4375725 -6.5393023 -2.1227272 -3.4882379 5.399836 10.09338 -12.656303 -2.539873 3.0901902 -11.751735 -0.597256 4.8168144 -2.6343696 -17.246935 4.5250773 -1.420739 -0.6561254 7.0627317 4.9935694 6.829862 -10.719858 -6.60588 2.2668304 -2.4605272 -7.4212856 8.707399 -1.4521248 11.132636 9.473709 -6.163939 -2.934379 2.6153843 6.4270205 4.8096128 -0.64254826 -1.9028497 -4.004268 5.6337733 4.1950154 -5.0572667 0.112220295 4.2161994 -0.07713419 -9.534004 -4.3075547 4.898026 -0.55486274 -8.941449 5.3432527 0.7188467 1.4623026 5.7036295 1.7414305 0.43324718 -0.365475 -1.9691015 -3.075553 4.7930503 -2.4132555 -0.10900858 0.37673417 -0.64812213 -6.6418943 2.464243 7.4481936 -2.470541 0.17931244 0.60400623 -2.9651988 5.5735893 3.4747794 -4.2771306 6.4565625 1.2824996 -5.5621834 4.0388556 1.0737858 0.4156179 4.6111555 0.3355699 -2.714426 2.8587394 -7.095164 -8.615023 -1.2417322 -8.372593 0.25640252 7.156621 -3.3846238 3.3084915 -3.5476778 4.64555 10.074036 3.0056214 -6.2108965 -1.9484489 -0.6176038 0.69170666 0.2328066 -1.1796012 -6.1037874 0.8601936 -3.6953146 -7.4767976 -0.2827161 -0.53926754 -1.2912469 4.5343637 1.3922539 -5.467312 0.6165271 2.4317071 5.2233396 3.6742768 0.10239443 -3.319601 0.7565108 5.2975817 -5.3283625 0.015163235 -8.851937 -2.5889518 -7.339093 -5.2770963 6.2929764 -7.007519 2.5100877 -1.8885005 0.86483395 1.4723843 4.446154 2.0481184 -4.957287 1.653123 9.746397 10.2769165 -1.9607234 3.499487 8.325365 2.1094089 -0.5551508 -14.17265 -3.4287322 -7.164049 8.261684 6.5988555 -4.8907266 -0.10051051 0.22556895 12.727154 3.1752424 4.032936 1.8201783 11.372871 -1.1911418 0.9845016 -8.442133 2.5125442 0.3497313 1.1770581 7.0523543	Fukanefuromarin E is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.
45040152	4.1783323 8.455706 4.5560083 -12.91571 1.8562748 -8.723005 -6.0393953 9.11423 -9.1805105 6.3846984 10.829759 -12.739427 3.0630295 -5.905582 -3.2093558 -6.9822545 -0.35043308 10.640953 -16.162298 -1.1318448 -7.8302627 -4.524483 1.6361465 -21.118567 -4.178886 11.415422 0.7401458 15.087379 -10.148468 -9.694317 2.1369998 -9.385149 -3.1343577 9.26897 13.068332 9.712402 -8.416242 23.261068 -2.6838977 11.956371 -3.8549879 -14.815073 -1.5767452 -5.67265 -17.049665 -0.15265572 -4.479358 7.062031 -2.1442966 11.842375 12.67151 6.937812 10.145592 9.223583 7.8067913 -12.475015 2.5666096 -2.258164 0.15459569 -5.3781953 -3.401968 -18.17665 1.3555539 21.609207 9.4436655 1.7392877 -0.034211367 -2.4887013 7.948118 -3.733788 -0.34334978 -2.1222565 -8.4805155 9.938447 -4.3442583 0.83375967 -3.2179985 11.431445 3.221183 3.128787 -11.655205 -2.516509 0.550569 12.339554 4.359356 -0.052931964 5.9361367 6.3095193 21.41981 -11.566913 5.104419 10.234437 10.188092 -1.84611 0.85883886 -2.1293845 3.80162 -0.34336326 9.718095 11.449695 9.324116 7.0590796 -8.899073 -1.6652768 -16.157269 8.603096 2.9631255 1.5465674 5.9536943 15.536656 -7.391869 8.450375 -14.643474 -3.5265262 1.6044983 0.04096532 -4.6915627 7.3526993 10.654318 15.329492 20.06959 5.606242 -9.448732 -1.6163726 7.696779 -26.501486 13.098723 19.676332 2.1975696 12.4225025 19.479279 -11.7077055 -7.240754 8.272626 13.397758 -4.000491 6.961834 5.707466 23.36501 1.3666962 -12.264852 1.8507488 0.39628696 7.8407197 19.18044 -26.889679 -8.423797 18.744642 -14.746358 2.5866075 4.876169 0.3469139 -12.642258 4.723259 -8.562257 6.3326283 10.317426 18.327694 26.797482 -2.5458157 -19.019844 3.9801774 -9.4713 -12.914242 13.008473 1.5705414 11.071216 16.395794 -9.3392725 13.566398 8.252293 14.934277 -2.8713138 2.708795 -4.7143064 -0.91199255 23.847815 9.263255 -21.085775 -21.185919 2.2068734 2.237059 -8.573737 3.0991535 12.112481 7.694471 -3.7123413 1.8034068 9.054095 14.812431 3.6983056 22.974195 -3.7700727 -0.9274381 -0.37255934 2.0675347 4.0393906 12.272356 8.81946 3.6548629 -11.516087 -1.2203732 6.2031846 6.571724 3.6329963 -12.510698 1.6140016 0.30762458 0.41299444 2.337586 -8.426045 -1.0095705 9.420471 -16.33718 0.66969556 -1.8488433 -10.90067 -4.474192 16.626684 -5.934649 -6.0650945 11.900061 -10.152656 9.697853 -31.599537 4.9257274 -9.258811 1.5304329 -11.381006 11.759211 2.7383242 4.022898 -9.202696 -9.794909 2.388751 1.9922004 20.968534 -0.056985825 -9.243152 0.23560889 -2.0645266 -4.6367426 5.9523897 -4.496481 5.228958 5.785919 3.7634492 -3.6411402 -6.951634 14.463367 11.163479 -1.8680282 -2.9533484 1.7289947 4.060719 -6.0685325 11.5570965 -13.030539 -11.464286 -7.057678 3.4564939 -10.582132 -0.6428514 -7.5685196 10.364819 -0.21218655 1.0517049 -10.272668 13.312028 -6.2427344 -9.069374 -6.60186 2.7365198 4.8240623 2.1036663 21.255404 -7.302799 -8.03092 12.906574 -7.171969 -9.591703 -0.26453692 -5.693732 -3.903766 15.106664 8.353683 3.376704 -4.6303344 11.50652 9.986053 14.598075 4.3823247 11.504772 -1.0336982 7.4923415 -12.610308 9.339387 -1.0390499 6.685862 9.242412	1-oleoyl-2-palmitoylglycerol is a 1,2-diglyceride in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid.
86289659	5.1502404 8.346678 1.9233282 -6.368814 -2.5554838 -5.7534904 -6.2584634 3.0512834 -9.2171 7.119866 10.920281 -6.0126038 4.507589 1.8736293 1.2446069 -4.801645 4.501846 5.2691064 -11.923184 2.658896 -3.2261806 -3.8008957 -0.6994917 -9.635175 -5.6161013 5.6181045 4.397633 11.4185295 -5.332226 -6.7758636 -1.0799739 -5.6931252 -3.5569067 5.04444 12.612737 7.017176 -0.07945542 7.845927 -0.8591085 6.0640535 1.3926228 -7.9570074 -0.55020607 -0.49399942 -7.9715195 3.867555 -0.6745509 1.3726282 -2.9163835 2.5104883 7.9720435 5.4311132 6.5462914 6.021001 1.7233661 -4.962729 -1.0897946 0.3641569 1.0474731 -4.563605 0.807721 -8.530084 -1.0946418 10.104153 3.3044105 0.77638054 2.5495872 -1.0440155 4.9476275 -8.728768 5.206598 -0.94201905 -5.8553605 0.87503934 -2.4555192 2.9487758 -4.1337833 7.0487986 3.4554412 2.7987115 -4.3230524 0.05016291 2.2845798 9.455513 1.5151699 -1.6201315 -2.0817509 0.0965056 9.433476 -6.2143173 2.7026052 3.549034 6.937378 -2.332001 -2.081176 1.1725608 -0.65963876 0.6196518 0.82634014 3.3773434 4.7823763 0.61890477 -5.7600718 -2.4227939 -6.727538 5.609589 -1.5670134 1.307504 4.3313355 6.0786614 -5.2166224 0.5496102 -10.995997 -4.632035 -0.79430044 1.1643705 -6.4774933 6.3659463 6.121929 9.301435 12.971709 -0.07269785 2.6798766 1.3652731 7.264182 -16.460136 8.207123 11.995578 -4.2114496 8.126657 10.0043335 -6.2593055 -4.2866354 1.9826984 7.4373055 -5.2029614 2.8310711 -0.12020382 12.062923 2.940741 -2.5710144 0.78793555 2.720346 5.658025 8.443516 -14.4376135 -3.3455484 8.1497345 -6.6954308 -1.2034659 -1.7099632 -2.028192 -10.049756 2.6847355 -0.8700633 -0.0033747768 0.16408148 8.488873 12.876332 -2.1578627 -10.776248 6.9840984 -0.24618867 -5.7769785 8.626218 -0.018136822 2.494642 9.277414 -3.1875038 5.7112017 -0.35074016 8.811573 -1.2411222 2.9272685 -1.8720956 2.5970702 11.399625 3.5348847 -5.733203 -6.733202 2.2718623 2.4151917 -6.458356 -0.06452523 6.4065313 2.8333611 -4.6906347 -1.4080292 3.9578764 7.2108164 2.7651823 11.723709 0.5610469 -2.7641585 2.5883567 5.6380577 6.1255546 3.6571796 5.613073 1.7181386 -0.08589786 1.8090149 1.9974691 0.027421206 2.860902 -4.674109 1.1142126 -4.673917 4.120312 -2.0370843 -2.6679204 2.3647532 6.6831965 -8.231972 4.1251764 -4.0976315 -0.3334658 -6.6965785 5.8870306 -3.5471475 -2.784438 8.303532 -4.9630795 4.2621927 -15.046916 3.933148 -6.8270364 -0.70405066 -4.479538 5.555847 3.6364946 1.9216003 -0.33286396 -4.4820538 3.79276 -1.9119778 8.065485 -4.1066637 -6.333316 -6.681544 -2.6993473 -1.7838074 1.8725871 -4.19938 1.6017344 5.103632 -2.7117498 0.37339047 -4.504249 9.987578 8.208379 1.6599979 -0.4369301 2.9249866 2.9132404 -5.486691 9.683622 -2.3561141 -8.111939 -5.376179 5.304776 -5.285539 -3.377108 -4.203371 2.3564155 3.7852304 7.1452155 -3.5816367 8.285496 -2.5950887 -4.4625745 -2.1463177 0.8077006 2.684447 -0.45816833 11.263321 0.094929576 1.8467536 6.231475 -4.8030696 -7.5032086 5.6836185 -4.2418065 1.5670164 7.9117208 6.3854475 0.96167624 -3.2051692 7.1765194 7.1131396 6.626988 2.7385995 4.712619 -1.7993318 2.3838136 -1.7169989 1.6074955 2.2332194 2.6775632 1.9073908	11-HETE(1-) is an icosanoid anion that is the conjugate base of 11-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion and a HETE anion. It is a conjugate base of an 11-HETE.
9849735	2.7751803 8.915453 -5.007751 -4.389047 -10.858744 -2.9528074 -6.043181 2.1086657 0.8645544 9.290315 10.197392 -7.9198947 2.9326124 15.208813 3.2200863 -3.0380266 15.524122 -1.4920971 -15.521605 6.5099916 -2.4496164 -10.950419 -8.358797 -3.6645522 -8.423722 -3.1853669 0.8569904 16.747011 -2.158218 -9.243402 0.79441833 -2.9103534 -2.7529159 9.11461 12.4940195 3.116043 -2.239225 9.0630245 -2.2170963 -1.2617241 -2.9747288 2.2141535 8.454999 -8.175023 -1.1029303 -6.04614 2.480976 -3.871446 -1.766724 6.8218536 10.908463 -4.902416 6.867956 7.2569714 1.6126149 6.9426594 -3.652017 1.7929796 -1.8074927 -1.0351031 1.7277106 -3.7654147 -7.5440097 15.392985 -2.9007938 0.9296221 6.591027 3.6212387 4.3543835 -0.20779444 0.12119107 1.1521239 -7.5256853 0.8046862 1.8190929 -4.4945397 -9.468306 17.602798 10.099837 13.09655 -5.196812 -3.1449387 1.1782755 9.651186 3.568759 -3.9539657 0.5105146 -4.611541 16.42515 -8.090216 -1.0743722 2.7352116 -0.4397017 2.142102 -3.9292166 4.042353 4.7659254 -0.04631625 -1.4378147 -1.5870259 3.7150798 -12.188959 -12.1489525 -1.3253927 2.2138789 5.205322 -0.80590963 -10.222129 -2.135961 6.3491907 -7.2784047 0.36785805 -5.83016 -3.657467 4.9679456 -2.2416036 -2.6852539 -2.2648926 5.930134 10.760568 4.042801 1.158947 -4.9518843 -3.8864737 9.300322 -15.958061 11.04476 2.869044 -2.9560044 8.740634 8.095878 -5.3331175 -14.321115 5.379792 15.723474 4.0098653 4.005275 2.3789864 12.126219 12.932368 -7.741793 -0.5732326 -5.1831045 4.503508 8.746416 -10.038681 -8.077875 8.566499 -8.503177 -0.6369671 0.317912 -1.8663726 -18.150131 6.3367777 3.1259925 -3.0445015 6.530454 8.5125475 7.6644316 -8.253789 -7.291727 5.643685 -5.806226 -4.54068 -1.8446977 -1.2104454 14.111008 9.523725 -8.536943 -2.3750212 1.4044218 7.300051 3.4375603 -1.0834609 -3.949006 -3.615039 6.353037 5.929678 -1.4965827 5.107972 -0.15827867 1.2554758 -9.33264 -2.7886136 4.7217283 -3.3424947 -12.089422 7.3855247 2.2318666 0.18764253 7.2817073 9.065689 3.982176 -2.4092875 2.0640137 0.9031942 11.878984 -1.3863441 3.6595566 4.986148 -1.9991754 -6.9009366 5.0598636 9.971671 1.2057551 1.4739927 3.6665447 -5.677034 3.4726925 4.949868 0.3006273 6.2718077 1.4866567 -7.675993 5.410057 0.13788524 0.11536215 -1.8389347 3.2207475 3.7188268 2.6536937 -3.5840123 -4.4247556 5.689412 -10.703493 -3.2689962 2.224942 -1.3221148 1.0427662 0.048130184 4.786866 4.612731 7.9666886 -7.8516264 2.07879 2.1109407 4.5186014 -1.520061 -3.7129617 -9.503883 -3.6543624 -4.0267987 -4.6865816 -1.2421767 -3.2741282 -3.4825387 2.8397691 1.3784208 -4.3514895 -3.000741 4.844114 4.1505895 -0.6898736 0.18838634 1.4218785 2.7415996 7.277455 -7.85331 0.8997905 -3.4780595 -2.9545982 -4.741669 -6.964216 -3.5167599 -7.548487 -0.3764578 5.660276 0.5835826 5.4621396 1.2491109 -1.2888933 -4.1244383 -0.11137969 12.92553 6.5658836 -1.4529475 1.5830104 6.4281063 2.8990417 -8.772681 -20.425713 -5.798446 -7.8976755 6.7604938 5.6100817 -7.36779 -6.0974407 -1.5511763 12.8981495 4.951072 3.8776052 -1.0597335 16.95171 2.946621 1.2322515 -12.214462 6.241199 -1.7800446 0.8081908 11.876319	PX-866 is an organic heterotetracyclic compound that is obtained from wortmanin via aminolysis of its furan ring by diallyl amine. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an organic heterotetracyclic compound, a delta-lactone, an acetate ester and a tertiary amino compound. It derives from a wortmannin.
213012	-0.9580516 3.7690494 -3.4462802 -1.4499893 0.94916916 -3.3093 -5.4688725 1.0301813 0.594596 -0.79723895 3.1236005 -4.6944685 -0.88069946 2.9221945 0.98964477 0.016057283 2.330932 -0.29653177 -8.1552305 2.9829733 -2.8563216 -3.4906387 0.18260683 -3.4079325 -0.336147 0.17345175 -1.4903383 3.252217 0.0063907355 -2.8480012 -0.38328826 -1.126014 4.51007 5.670119 1.3516829 4.45539 0.46858603 1.2699109 2.673464 -0.62170345 -2.604847 0.031656846 -0.45422614 -3.6628497 -1.8979152 -0.5167296 3.3203328 -3.5330496 -0.321336 2.2520719 2.468176 0.2606864 3.2043054 3.2357607 1.3362417 2.1999288 -3.1482444 -2.0816965 -3.360759 -1.8726339 0.32872832 -0.728099 1.0166942 2.3181114 -2.6519005 0.53116834 1.9025828 3.9506326 -2.2007332 3.5104897 2.6610098 2.0880425 -2.60947 -2.4473443 -1.8890687 -0.31807023 -1.2497712 3.0982807 5.8407083 5.2085238 0.5584666 -3.609724 -0.2115065 0.8972018 -0.29636842 -0.93139756 -1.7597218 2.0466335 4.016998 -1.4332323 -1.3041106 -2.5543041 0.083583035 1.4744043 -0.57965195 1.6608219 -0.6516376 -0.04630298 -3.4649913 0.47585672 1.8889501 -2.4508586 -4.6199336 -0.85320044 1.3722197 -0.45410413 0.70581293 0.062140886 0.10698959 0.97737795 -1.4976104 -2.0982866 -2.0596364 -2.671113 3.4315696 -1.7821672 2.2574544 2.1718247 0.8637669 3.3837004 2.3262427 -3.7927113 -4.0274057 -1.521167 2.8183794 -0.60973537 5.4076796 1.6484634 -1.4188169 0.9301581 2.418885 0.23987971 -5.8107376 3.8064988 5.9864855 2.0983584 -0.049596213 -0.9722228 4.410449 3.3545575 0.44840726 -2.228649 -1.2083626 1.0116354 3.801566 -4.9228845 -3.175459 3.5954719 -4.50561 -0.6482448 3.7220514 -1.0727329 -5.4661546 -0.29036584 0.05536762 0.39315617 5.724842 0.055071197 -1.0412661 -3.2544377 -0.7401214 -1.5621762 -3.553277 -1.3104136 2.6324944 -4.830965 8.067642 2.7959442 -2.0800164 -1.0350505 -1.2449278 -1.2745146 5.4817243 -2.357251 2.0761814 -1.5498201 2.4870358 -1.1828558 -0.39004555 0.24028975 2.3269403 -1.081758 -2.3233314 -2.6323473 3.6887984 0.5503314 -3.9594948 1.7671632 0.71368885 -0.3834977 5.9744296 0.21015328 -0.1540808 -0.11739567 -3.7343898 -1.1135883 0.5381458 -3.4147933 -0.46587875 -2.575372 0.7009382 -4.5162325 1.2377533 1.7622329 -0.43137237 1.163222 0.65779865 -1.7914095 4.149096 0.71335804 -3.0953083 5.5902133 2.7615294 2.4343581 3.9808924 0.91709584 -1.3208979 0.69634235 -0.8720589 -0.42795563 1.7190535 -6.152707 -4.339825 0.9225043 -3.1310349 -0.6055388 2.3590844 -5.8027782 1.8824158 -2.81842 1.9506291 5.194168 0.3961677 -1.1267165 -0.6321692 1.6805401 2.0163193 -0.14202793 0.19859937 2.1589944 0.3379839 -4.4707074 -1.7829177 2.8268044 -1.5888262 -2.5343966 3.9852026 0.92214763 -1.9844861 -0.53495365 2.0387936 1.7834301 1.9573091 -0.4463755 -2.4001124 -0.1841549 3.1265943 -2.4529545 2.3180547 -4.00648 -0.019379273 -1.6902236 -1.9700931 3.0916376 -3.1477916 -0.9031478 -0.26539272 1.6564144 0.54829407 1.8918669 1.4792761 -0.28700918 2.5547476 5.123755 5.8834505 -3.5912478 2.0268726 2.1386602 -1.9886398 -0.23524411 -3.7385976 -2.9550703 0.21059838 2.7418268 0.9205102 -0.72492737 2.3730881 -1.0265772 -0.19811916 -3.4430847 1.756678 0.34322876 1.4386915 -3.0869417 2.0614011 -1.8519756 1.7943531 2.637169 -0.9290561 0.93779814	Aminopyralid is an organochlorine pesticide having a 3,6-dichlorinated 4-aminopicolinic acid structure. It has a role as a herbicide. It is an organochlorine pesticide, a member of pyridines and an aromatic amine. It derives from a picolinic acid.
46173812	1.9795281 10.516479 -5.714322 -21.929483 -9.789433 -12.778766 -8.57993 12.435151 -6.9553843 21.944471 18.330353 -13.641962 13.905477 11.270292 10.830254 -17.00319 14.5472975 0.3513224 -37.96534 -10.363054 -1.1472776 -18.042648 -14.662881 -24.46394 -14.463505 -2.4035842 8.208733 42.810875 -11.633286 -17.654646 -2.0379136 -0.9819722 7.8158565 9.639128 31.47867 12.652951 -1.1907187 15.388936 0.28020263 -0.30167833 9.42047 -8.234139 -0.8624291 -17.425497 -22.311096 8.701027 1.6661451 5.4104853 -4.880331 18.824844 21.795042 -10.783774 24.588577 21.63366 18.487257 -7.4479976 -9.606869 -3.5021245 -5.6018233 -17.161219 14.290286 -18.185314 3.9509401 30.760061 -13.195091 10.1436615 8.760827 -6.8277626 21.64318 -4.9538164 12.386236 12.518816 -31.870888 7.909527 -7.964863 1.6677716 -22.394922 10.955107 11.237858 -10.138287 -20.238846 -2.3395867 -7.7684507 12.055492 5.269521 -1.4300039 5.5721264 -6.408009 20.06467 -8.236927 -3.9984703 9.363982 23.781006 4.719578 -3.4520593 -2.5757077 17.107557 -0.47554237 10.570063 -4.9317617 12.427968 -1.5780652 -22.35226 -11.753081 -8.070678 12.258125 -2.7208982 -5.308893 15.353352 13.5387945 -13.610776 7.423232 -27.411963 -4.661923 -2.3494813 -13.6601515 -13.00277 11.439824 17.895363 31.944422 26.25582 5.084619 17.077421 8.4347315 7.2831335 -44.91373 28.254719 25.438108 -10.045468 24.276058 15.151033 -4.2272744 -27.408995 20.178862 28.988699 -5.716207 0.67691594 5.985268 49.79413 27.667845 -17.692545 0.2213366 -2.443896 19.549282 20.48095 -58.56956 -9.249193 15.757123 -40.169956 4.981597 -10.240118 -0.26366073 -40.106983 17.467209 9.662114 -3.3627582 21.474154 32.561703 45.60196 -18.836498 -42.551476 10.3082485 -10.535664 -22.31634 10.185026 -3.3649783 13.003544 29.043644 -21.51896 4.549681 13.300644 29.649662 -0.61399835 8.449258 -15.866898 -9.070811 33.33954 24.255833 -15.531586 -15.5028105 -2.8522708 0.96431714 -22.098036 -1.6191478 23.041956 6.6279893 -9.119499 -2.4232953 1.7511752 4.5038137 4.1343374 33.90125 12.478471 -8.22392 2.7818458 7.347532 18.565264 2.1237905 6.085193 12.34471 -4.1742167 0.8090999 15.337748 18.31177 -0.77249223 -5.6592155 6.562136 -8.855965 8.188714 4.655441 -15.178874 8.513799 -0.43680933 -24.75039 9.109067 -4.1060395 8.354296 -2.9944108 22.11636 -7.6628566 -1.7817072 22.822184 -19.41936 14.442633 -32.229244 12.727161 -13.096414 7.646338 -0.9258853 8.106226 2.389226 6.2651806 -11.788366 -13.487948 8.098449 4.2402053 13.167115 -14.61601 -15.587243 -21.701828 -5.6350584 9.121494 0.3140963 -11.028458 -1.6517494 10.75002 -0.9621624 -2.042104 -10.232793 21.670757 9.513383 -1.5974016 1.1803436 6.1006894 6.07914 -5.443236 15.137935 -21.812353 -9.3856 -5.10606 -7.607447 -27.871284 -11.461308 -1.4019115 2.134814 15.675797 13.77846 9.942832 15.395495 -5.860226 -12.497247 -6.6303864 11.724513 6.55602 5.1159887 23.190737 -1.3639851 -0.06302541 13.3656845 2.5599532 -26.712626 22.561672 -16.51155 -3.8475373 19.049646 -7.2995596 -5.3254766 -7.2389674 29.855537 20.815342 21.67203 5.2921596 18.670673 6.016375 -0.45698476 -19.14513 4.146627 10.4287815 8.956369 6.645415	4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate is a polyprenyl glycosyl phosphate consisting of 4-deoxy-4-formamido-alpha-L-arabinopyranose attached at the 1-position to di-trans,poly-cis-undecaprenyl phosphate. It derives from a 4-amino-4-deoxy-alpha-L-arabinopyranose. It is a conjugate acid of a 4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate(1-).
135911927	0.9248442 11.5262575 -0.6188955 -3.088589 0.08045219 -9.441358 -5.0031037 6.804377 1.3979664 3.0761158 7.3611717 -9.001322 -1.7213179 6.0894313 0.8253019 -2.969207 -0.2990141 -1.0741677 -15.881733 4.0981946 -8.605097 -8.455801 -6.270565 -5.497681 -6.076176 2.8402708 0.8108413 5.086405 -2.886857 -8.04826 0.3542562 -2.9089448 0.9678661 7.756517 8.149273 6.8381453 -1.5007526 5.546766 -1.7754928 -1.0074995 -3.3764215 -0.30814666 -3.9009356 -5.191542 -5.76961 2.3302488 3.3587732 1.893915 -1.2224331 4.3464026 8.12142 -0.5191579 4.085303 4.582168 3.9656003 -3.072267 3.5129936 -1.2971498 -5.706798 -5.3123064 0.8223725 -2.895061 5.4890876 3.7336674 -2.027378 0.65298146 3.8711894 2.871019 -1.6859287 1.9753169 2.8167453 3.9483132 -8.653892 -0.5011439 -3.834907 1.3871032 -5.8190517 4.7872524 5.337445 5.827441 -3.553753 -7.3692575 0.31180778 2.7023335 -0.12029752 -2.7809691 5.8428726 4.9688535 7.7040973 -2.3960314 -3.4554293 -3.870072 1.1160375 0.026762217 -1.0517911 5.286548 3.9790692 -1.3994298 -1.2553641 1.8064696 4.221112 0.2248215 -7.232588 -3.4447174 0.900973 -4.4272203 0.5408305 1.7715999 2.1631663 2.993471 -7.0477138 -5.210867 -5.1370997 -1.2687448 10.528841 -1.1368785 -0.7144049 0.34004655 5.0120583 6.8461895 6.9949703 -0.52240527 -13.803051 -0.38327357 5.3753133 -4.3209305 11.072391 7.7410703 -2.9689035 6.0873246 6.5389013 1.9331832 -8.092143 5.506428 11.367356 -1.3042445 1.3008418 -0.8321453 11.128286 4.7983828 -0.097795874 -5.2428503 -0.6971344 7.3674374 9.167708 -6.0482283 -1.1520575 9.045623 -7.2684813 0.5385291 5.8842096 2.014426 -14.848273 -0.4174865 -0.34010604 1.4353415 9.129531 5.6595683 5.6603713 -5.6229024 -3.314767 -0.10807547 -8.25651 -5.5899467 5.736206 -5.2141294 10.472417 2.6093073 -2.7743168 1.0658901 0.58727634 2.9969382 6.331124 -6.105784 -0.042095393 -0.79984653 8.982865 4.70066 2.2840354 -3.7726252 -1.9680432 -2.080683 -3.262275 -0.9653679 5.561112 -1.3065195 1.1842731 0.59331465 5.297532 0.7255793 6.637207 5.605896 -0.32135528 -2.0602934 -4.1387444 2.454807 0.93953335 -0.882244 -2.8162575 -3.74178 -2.122622 -3.6344638 5.9637127 4.537395 4.2186704 2.3104935 -0.46384498 -1.8172103 6.8988447 2.4932487 2.1504788 4.1599526 1.426424 5.4007015 0.6304568 3.853613 0.6665584 5.751027 3.3299625 -1.897335 -1.3503784 -8.91782 -3.6868496 2.862684 -8.79331 -4.0563493 1.3184594 -4.4067965 -1.8683434 -0.51120245 -2.4864109 6.285186 -2.1084151 -0.39748776 1.6615794 -2.2249768 6.4628863 -2.1269107 1.564025 -2.2724864 3.3473442 -3.9102805 -0.50309473 -3.7290604 6.777332 0.5597171 -0.14676069 -0.88352025 2.5633261 4.1997833 5.8356285 1.5629052 3.3672433 4.9554877 -1.7210385 1.2485019 2.580824 -8.09708 -0.5675579 -1.1862764 2.2640972 -3.69553 -2.208821 2.280953 0.32768816 1.5781683 1.7412697 1.8528496 4.4326797 -1.6032696 2.4167116 3.4877605 0.09973128 -1.7172445 10.6840105 3.9129834 3.2826197 -6.0826354 2.13321 1.1852051 0.67131203 -3.940393 -1.3327647 1.7593551 8.0037 -4.2481174 -0.80156684 0.5650951 4.432062 -2.4305854 4.287079 -1.501449 7.6718965 -7.053364 0.074917644 -6.6323085 -3.1354861 3.5385442 0.7080932 2.7395546	2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate(2-) is the dianion resulting from the removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate. It is an organophosphate oxoanion, an aminopyrimidine, a pyrimidone, a N-glycosyl compound and a ribitol phosphate. It is a conjugate base of a 2,5-diamino-6-(5-phosphono)ribitylamino-4(3H)-pyrimidinone.
54684598	-2.3928273 5.1491685 -2.0259993 -3.684671 -0.6859521 -7.4422345 -6.594525 3.9454927 -4.847926 3.2145674 6.5969305 -6.5614214 -0.22810614 7.2087293 4.5580354 -3.228297 3.4756222 0.20162392 -10.603444 3.1809893 -4.9716816 -4.1036215 0.5121365 -5.5592175 1.2269932 -2.2514286 -0.7529291 8.378087 -1.8369823 -5.4791975 -2.4292336 -3.3102553 2.3184552 1.5466316 0.3834819 5.178333 2.0533915 2.9773793 0.12652563 1.3479826 -2.1969717 1.9899993 1.6231908 -5.249125 -2.558463 -1.6822618 7.508724 -2.779311 -0.0062569827 4.7464614 7.3756804 1.2443417 2.944965 3.3953967 -3.0055385 -0.7159517 -3.4895232 -5.7043962 -4.463995 -0.6253151 -1.5751556 -1.4375838 0.35674942 2.1293929 -2.3031583 3.6656797 0.40489483 0.98735553 -0.93002105 3.5875578 1.1396645 2.315072 -2.906954 1.5584135 -2.874797 -2.5697646 -4.6481223 8.428993 5.4144907 7.628518 -0.1302298 -4.069677 1.1778576 1.0343242 -1.1456596 -2.7930827 2.021148 -2.9405618 8.345324 -0.6560287 -0.737234 -6.9571643 -0.621899 1.7407796 0.20919353 2.1397824 -0.9459646 0.08232747 -6.739526 -0.89833665 -2.2070704 -4.7266583 -6.218563 -4.3276663 2.9737792 1.1369375 -0.37755406 -3.1867878 2.2340794 -1.17091 -3.6295946 -4.558604 -5.7898793 -1.1728742 6.101731 -4.142522 2.961582 1.2588918 1.1448965 7.24155 1.7537495 0.23856603 -5.374988 -2.4464717 7.381901 -7.0519114 4.5630813 6.73617 -1.1894597 0.6979145 6.708904 1.3003244 -8.598209 3.0627751 7.070954 2.9555783 -4.2029867 -6.1667204 2.2727797 5.283807 -3.6287665 -1.5468962 -1.5069121 6.8736753 11.994685 -6.909236 0.012113897 1.3329384 -6.5963607 -0.054368593 9.050431 -5.7957797 -14.785645 3.4857872 -1.7178133 -0.26188877 4.145685 0.5958491 1.0127763 -8.581524 -2.1875944 0.49243808 -2.4898157 -5.600599 5.8401775 -2.9573188 11.28898 5.0267887 -3.1779032 -3.714044 -0.9367911 1.2770047 6.5155697 -0.1847502 2.0132494 -2.9819608 6.4968534 0.17416489 -7.2054386 -1.757018 7.779806 -1.7853504 -7.577036 -1.2592502 3.3255074 1.2667657 -8.568518 4.6790614 -0.75438017 0.5442266 7.3595047 0.36688069 -0.22589087 -2.627962 -6.1592746 -2.4218943 5.3264494 0.44533688 -1.7983136 -0.691436 -0.4704356 -9.895307 1.9229001 4.6154447 0.97298723 -0.26724786 1.6633403 -2.7311308 6.8137007 2.720055 -1.2114213 6.6722217 1.0892704 1.0380311 4.081886 0.8607211 -2.754515 3.7098706 -0.892489 -3.430825 1.703431 -5.87745 -5.7055936 -3.0403028 -8.601158 1.4981058 7.191189 -1.4370347 0.45604783 -2.458233 4.23732 9.211888 2.2830184 -1.4868364 -2.4463441 -0.9928596 -2.5063994 0.21698806 -0.41015908 -2.9179072 0.50065297 -5.10896 -4.708054 -0.93694246 1.0978538 -2.2985797 2.6221275 0.13968086 -6.3104787 2.3761697 2.3780255 6.578429 4.183644 -1.0995524 -4.740447 -0.98137593 4.8334303 -4.0935783 1.0962182 -6.402605 -0.28807122 -4.968614 -4.267592 3.7191992 -5.491385 0.39639157 -2.4692845 1.3244112 1.9295241 4.571102 3.1376104 -3.311986 1.2087424 9.979507 10.89494 -2.5793307 3.178162 5.0724583 0.26354963 -2.103961 -10.418384 -6.218007 -5.385859 7.2543817 4.6657815 -2.6820056 4.676479 -0.41856924 6.5008287 0.3378646 3.2415366 2.2827065 6.548341 -3.7789629 2.1930873 -5.585591 1.954137 0.54450125 1.6070658 4.0876293	(R)-warfarin is a 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (R)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide). It is a conjugate acid of a (R)-warfarin(1-). It is an enantiomer of a (S)-warfarin.
7464	-0.82115495 2.6415956 -2.0038562 -1.9716159 0.57946277 -3.3807335 -3.5445137 0.7249077 -2.92188 1.2156577 2.562467 -4.661676 0.56559986 3.5445876 1.3245357 -0.8163084 -0.3268361 -0.8120462 -4.8720727 1.8820382 -3.134663 -1.2344601 -0.3865835 -2.69523 -0.2516612 -0.56350166 -1.2305727 3.7522883 -1.0736814 -2.78785 0.4785891 -1.1483754 0.40733963 2.388709 1.7167966 2.5863845 0.20827936 0.5792194 -0.7858752 -0.020805389 -0.94340944 1.3004875 0.9437233 -1.815126 -2.0279996 -1.5595815 4.0762544 -1.4445544 -0.12894022 2.0605245 3.3413877 0.27094197 0.8313753 0.3780805 -1.7245643 -0.55598354 -0.26464036 -2.459769 -1.7667193 -1.1075228 -1.083602 -0.978518 0.8246696 1.5854908 -1.355066 1.1849707 0.3818555 1.2619101 -1.7915474 1.2623111 -0.2489063 2.3632572 -2.0669935 -0.53477305 -1.3021309 -0.53046787 -2.1941793 3.170797 3.3498611 4.353033 1.037348 -0.9589612 -0.03406761 0.6830787 -0.5214751 -1.6030624 0.867887 -0.8777262 4.352355 -1.1365991 -1.6737001 -3.7375896 -0.726859 0.8353924 0.39286616 1.9706924 0.21327144 0.53523415 -3.760748 0.16282901 -1.026419 -1.9966303 -1.8991946 -0.3856551 1.6812649 0.38607988 -0.3032354 -1.7401605 0.40584046 0.44893575 -2.437241 -3.2634578 -2.8240535 -1.2318276 3.3782916 -1.0347025 2.9931126 1.0767375 -0.117307454 2.6189353 0.16570018 -0.8160034 -2.5681248 0.20560908 2.6764007 -2.5763316 2.8902001 3.2526848 -0.047916293 0.29021505 3.4074259 0.31029326 -3.7633696 0.5226046 1.4253213 0.50338084 -1.9503859 -0.9200239 1.1078821 1.0769863 -1.3546311 -0.15749633 -0.53948295 0.597875 4.3582273 -3.0176432 -0.8105316 1.2435962 -3.3315272 0.7439131 3.1961799 -3.1959019 -5.668559 1.2975312 -0.5709195 -0.7210493 0.94525105 0.3925279 -0.2439123 -3.8122885 1.200658 -1.1436528 -1.2698426 -2.008534 1.7553512 -0.8885155 4.625652 2.1337695 -0.36902162 -1.9191089 -0.7615391 -0.17562932 2.4246178 0.30354628 1.1899086 -2.1057827 2.055963 -0.1397649 -2.9658794 -1.3448025 3.1622598 -0.14554396 -1.4039047 -1.3896614 2.3702087 0.9927145 -3.0848742 1.4004314 0.052132294 0.91798145 3.679141 -0.28074914 -0.4828825 -1.755312 -2.2450614 -1.6601053 1.2938535 0.24681054 0.1943008 -0.5119767 0.4662187 -3.8409965 1.1784928 1.4823154 0.9242812 0.64881545 0.82280993 -1.7058913 3.758996 0.97835475 -0.5809557 2.8531387 -0.18934405 2.109427 0.8702042 1.6890489 -0.58391905 3.1040561 -0.6880716 -1.7889094 0.9576246 -5.407304 -3.1970732 -1.261822 -4.0866756 0.44835788 2.380133 -1.272974 -0.0719803 -0.49954873 2.1889665 5.6261644 0.10588773 -1.5600736 0.29645035 0.39243636 -0.6483948 0.028732374 1.6422925 -0.99141186 -0.37531376 -1.0701272 0.29847965 0.91447145 -0.8547602 -1.1567668 0.9539112 -0.21244249 -1.6335142 0.9701056 0.8676452 2.6944578 1.9345027 0.17363836 -1.626437 0.52596474 1.128574 -1.201113 0.46066907 -1.9350619 -0.70491713 -0.1739759 -2.7807329 2.5008206 -1.6543738 0.2243853 -0.16183193 1.272425 0.5052203 2.311825 0.8302275 -1.1343654 -0.69532937 2.4630334 5.0588884 -2.9092112 3.092708 2.7667947 0.59836376 -0.44592485 -3.3284428 -3.3093615 -1.6225606 4.310243 1.8694766 -1.4448129 1.2316446 0.199148 1.496017 -0.90484625 1.4809147 0.9120298 3.3243308 -2.9355533 -0.43802828 -3.5245197 -0.30706298 0.6276855 -0.7653849 1.0321571	Para-isopropylaniline is a substituted aniline carrying an isopropyl group at position 4. It is a metabolite of isoproturon. It has a role as a bacterial xenobiotic metabolite and a marine xenobiotic metabolite.
20057356	3.8099668 11.3506975 5.8978662 -13.678246 4.281373 -16.9006 -5.251238 9.146255 -5.8233075 7.1515784 10.381482 -15.771231 -1.7274048 -2.4644206 -0.40293294 -7.7831745 -0.56884456 6.515921 -26.677195 3.3132768 -12.232623 -12.944739 -3.9024634 -24.75103 -8.922395 15.240629 2.8850844 15.871091 -9.579594 -11.730456 3.6277826 -9.522941 -0.546361 13.900472 19.53151 10.954145 -10.682847 27.334124 -3.5602987 12.640398 -8.508464 -16.11058 -1.8681135 -2.4139087 -18.093428 -0.054625876 -5.078598 8.798575 -1.886855 20.383757 14.99144 6.568463 14.420926 9.151594 14.502208 -12.14653 1.8073039 2.7254605 0.47576052 -7.068135 -1.8948439 -22.321884 3.4671886 23.4917 8.814842 0.51536715 0.5339013 -1.1872499 4.3493986 -7.968151 -0.040582344 -1.4350077 -11.268321 11.805237 -3.8107138 -0.8165651 -8.447103 14.585743 1.0036454 3.6966681 -15.821152 -5.9496813 -0.15086663 14.321151 5.794458 -1.8005106 9.571155 5.9767923 24.22933 -12.183382 4.824251 10.40781 9.613856 -1.9499494 1.5571239 -3.2188506 5.16395 2.0475216 8.462876 12.739116 13.36718 8.378619 -13.868471 -1.3542793 -10.025421 10.704534 2.1839845 5.306788 7.1466293 17.038559 -11.932351 11.383386 -12.21617 -4.8317723 8.645018 -6.0182333 -6.791787 9.774084 15.160853 20.157658 24.80407 8.289844 -16.57504 -1.7319732 10.361137 -33.95835 18.535583 22.517488 -3.74052 14.340314 19.689203 -10.153979 -10.7422495 13.118244 20.74283 -4.046271 10.033667 2.834857 28.864809 3.5917163 -14.58304 2.4421895 4.2541904 10.5799 28.322779 -29.229174 -12.56079 25.261538 -20.110224 2.7663217 9.799982 0.62665653 -15.108682 7.512618 -10.244546 8.649748 16.338604 22.193007 33.38517 -3.5701833 -24.205353 5.1252766 -12.669577 -14.038739 16.911667 2.1768186 21.773426 18.47839 -11.15721 12.882258 9.447329 21.024332 -0.0002850322 -0.7295981 -6.1678934 -0.4721731 29.620611 14.270965 -23.630922 -24.554752 -2.6500242 4.0149646 -13.127641 3.3079884 13.930038 7.128522 -1.6583627 -3.5356145 10.868625 15.815733 7.3608227 24.298172 -4.772009 0.5157839 -0.088986486 6.2094574 2.1478648 12.724248 10.887202 3.0200102 -9.962464 -2.0043736 8.134406 10.7722845 5.499466 -14.443033 -0.46851987 0.17989801 0.5571439 3.3856533 -5.980423 -2.5763628 6.578675 -18.096888 -1.9675162 2.692646 -12.850501 -3.1536098 16.817118 -9.875832 -6.893573 10.159148 -8.418198 11.741459 -32.63728 0.34793174 -13.754502 0.9114602 -9.840755 15.824813 -0.15152247 3.560813 -8.395617 -7.133858 0.93754923 -0.1929838 23.708843 0.99797237 -14.034332 -1.1278783 -3.3412209 -7.6578813 6.0400147 -5.9995775 10.93382 8.622982 3.7798665 -8.406798 -8.118937 14.067644 11.896225 0.113743246 -4.0598273 7.1531234 6.3610463 -3.148982 11.570607 -18.216387 -15.741247 -6.335564 0.7653673 -12.352492 -0.7254699 -8.019212 10.893261 -2.3244684 5.9408984 -9.25646 17.930601 -6.897825 -9.245802 -6.663314 1.2892487 4.1801763 7.68134 26.6744 -7.445156 -8.827608 16.499313 -4.618366 -8.432542 -2.149372 -4.2551413 -2.7883844 20.906612 4.861977 -0.5608773 -2.7832823 16.926203 12.4486265 16.247377 2.403932 18.422518 -1.6166012 8.1442175 -17.546741 8.429477 -1.7628669 10.823665 9.735185	Beta-D-glucosyl-N-eicosanoylsphingosine is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It derives from an icosanoic acid.
6993223	1.7534553 2.021089 -1.1985229 -0.7966242 -2.7006738 -1.1514187 -0.31755263 -0.09873545 -0.4024285 0.90244114 0.5801927 -0.9762492 0.4924707 0.89168906 -0.70965594 -1.1464801 0.8063605 0.36232296 -0.91363156 2.2476838 -3.043569 -1.2543697 -2.0848038 -1.8644832 -2.2696655 1.2816198 -0.13741618 2.1355247 -0.48913667 -1.2631023 -1.0671384 -0.26571655 1.5306787 3.1068182 2.9635162 0.47395715 -0.289668 -0.10456571 0.619776 1.538865 -0.8467369 0.59757644 1.0701598 -0.19331004 -0.36448488 0.17627403 1.4218733 -0.47525617 -1.161151 0.6520802 2.2775464 -1.8464695 0.90418875 1.7346108 1.6152378 1.1720437 0.7259661 -0.32360142 -1.8905747 0.57350314 0.7937962 -0.11449733 -0.20587243 1.4334093 -1.8326662 0.918278 0.1599263 2.1197813 0.15134007 -1.1959661 0.4172669 3.043502 -2.595126 -3.8385963 -0.54093724 -2.3218632 -2.3382246 1.4392046 2.0684242 2.1020148 -0.51096696 -2.500033 0.11960563 2.5155177 0.83509606 -1.3782026 0.3929636 0.30079257 1.8833734 -0.88973653 -0.7043991 -0.52352124 -1.3048828 1.5193444 -2.2105188 2.75082 0.16140229 -0.42749095 -1.2085142 -0.6945901 1.4144481 -4.144128 -2.5431638 -0.59770554 2.1554937 -0.61308664 -0.84334195 -2.2602065 -1.1810257 2.6600258 -1.0265806 -0.19162971 -0.26518524 -0.18042359 2.5588431 -1.6973615 1.6511478 -1.1521732 1.6086705 1.7859472 1.3443662 -1.1127872 -2.1656895 -1.7036557 2.0141647 -3.333024 4.700834 0.68477964 0.3195642 2.2757053 2.0662236 -0.8662783 -3.567322 1.3316197 3.4802969 0.98004407 2.8446732 0.2685693 3.6466136 2.0381916 -0.6634468 -1.0260519 0.073127806 2.6456504 2.0354462 -1.4041791 -1.1329752 3.1325803 -0.9083523 0.74601406 -0.89970785 0.4204324 -3.6879737 -1.0161058 0.68554443 -1.3705525 3.3830214 0.8140949 0.6108771 -2.1842794 -2.2898746 0.852203 -3.007293 -0.70128816 -0.7376507 -3.4880595 3.6194282 2.0513248 -1.3486075 -0.18642604 -1.6360402 0.08623583 1.2142719 -0.18188524 0.32008263 -1.3345196 0.2818355 3.1109676 0.84112823 0.42613095 1.2783802 0.9742213 -1.7059658 -0.93439317 0.97226954 -2.3649278 -1.7962132 1.2863171 1.3698215 0.755135 4.1133 3.4034808 1.0632861 -0.74169147 -2.1482396 0.25536638 1.4829059 -0.8035469 0.09463048 -0.4706524 0.08165328 -1.1928626 2.2835436 3.466509 -0.48409894 1.2185969 1.254521 -0.19366105 0.56288826 2.7299764 0.40376106 1.4734386 0.7018383 0.19087362 3.61533 0.52924466 -0.7171493 -1.2741193 -0.76760554 1.3067607 2.8499522 -3.1955245 -1.3648539 -0.30671412 -2.6027508 -2.3503406 0.9246191 -1.6470537 -0.975185 -0.4066979 -0.9173824 1.9841814 0.8294033 -0.9117538 1.7930698 0.4785693 0.7774561 0.28504995 1.4555402 0.116851114 1.4012903 -2.3800938 -2.1071324 0.24603581 -1.5990617 -2.2050927 1.3556513 1.7654641 -1.3339151 -0.5704539 2.28715 1.330874 0.24192859 1.7392437 -0.30357277 2.205273 2.3968723 -2.6080868 0.7904924 -1.6109699 -1.3494874 -0.39847273 -2.327803 0.17557566 -3.0935557 -0.2392055 -0.12958468 0.035706654 2.5069077 0.9529635 -1.1274546 1.1499665 1.4304445 2.6114821 1.8495859 -2.9590368 1.6087203 0.19168073 -1.9397007 -2.021765 -2.5150442 -1.8368306 -1.7776165 0.5077982 1.7436674 -3.0669014 -1.9179792 0.64997584 1.9487915 -0.07183454 2.4543955 -1.3537657 2.775269 -1.6485078 -0.4065897 -2.9275541 0.044478856 -0.4920154 1.2784452 0.5433192	Ectoine zwitterion is a zwitterion obtained by transfer of a proton from the carboxy group to the nitrogen alpha to the carboxy group. The major species at pH 7.3. It is a tautomer of an ectoine.
135460973	0.6655258 11.715867 -0.8602094 2.0370302 2.9260132 -14.21351 1.082201 7.2734904 8.978579 3.177257 4.2772617 -8.717683 -3.8748758 13.285724 2.1422722 -4.094288 4.135546 -1.0338002 -19.78065 10.177021 -7.309431 -8.865286 -12.534323 -2.9218657 -8.713307 0.94601905 -2.0285783 5.7629623 -0.5317112 -6.800265 0.6401458 0.20059805 4.821374 7.147854 13.237997 1.95214 1.5938182 6.0068064 0.44838148 -4.6414075 -4.857663 4.977339 -4.6248436 -4.8132906 -8.426078 2.4941454 4.1969576 0.87201333 1.0946399 2.5860953 9.366257 -4.606828 4.6919184 5.2566376 7.625782 -4.5031033 -2.8501768 -2.1004782 -8.80115 -5.732035 2.528521 -3.2657037 4.3938503 7.579789 -4.9906783 1.7117167 -0.4507105 3.7360125 0.1269593 -0.4455735 1.1269748 3.0005383 -12.366634 1.0005672 0.1765445 -0.744146 -11.852785 8.874223 2.9057155 5.080445 -1.516836 -7.384652 -1.7707115 3.2389932 -3.4966445 0.77919394 9.83069 2.8615782 6.5025444 -5.680426 -4.3525677 -2.6606236 3.666245 -0.6091529 -4.4156313 1.6033087 8.356493 -1.746019 2.3985524 -1.1174537 5.99908 1.6322316 -11.1795225 0.21346495 3.4773254 -0.66018516 6.2148747 0.39686772 2.1872332 7.870446 -5.5536914 -0.7857447 -2.3049285 -3.6537254 13.366485 -3.0311148 0.78772414 -0.39276183 8.529759 7.225287 9.222332 -0.80555487 -16.541464 1.1509464 6.0807004 -11.466068 15.902626 6.9379683 -2.74474 10.406181 5.010702 3.665556 -12.847444 9.874732 20.915611 1.8228059 9.37376 -1.012052 12.709997 12.255642 -0.6515629 -1.1597453 2.6113734 6.236595 16.213314 -4.4944835 -5.0599933 14.980106 -11.455153 2.2298276 11.185346 2.1082044 -19.271322 -0.33293802 -2.987393 3.238957 13.87534 8.652907 11.647326 -7.391143 -6.3481784 0.6497532 -14.95532 -1.447288 5.278117 -8.710815 21.374582 4.9310656 -6.4523234 -1.8529242 6.01841 5.0382686 10.251151 -4.248399 -0.3903729 -1.2524852 11.345513 4.630499 3.6414819 3.5164177 -3.9814873 -1.474837 -3.9413202 -4.3728666 7.729152 -5.2483687 1.0409493 -2.2496183 1.4032341 -4.757292 11.681541 5.5446715 1.5193135 -0.39359856 -2.9930897 5.3486943 1.6983731 -2.9988754 -3.9251559 -0.47640276 -0.22096962 -6.6230636 6.94439 7.9682927 6.502592 5.2621765 1.1332695 -3.6421895 6.4927897 7.0950146 3.0165396 3.7229257 -1.629195 5.1835814 0.48608255 6.103952 0.55040264 6.8809757 4.4833655 -3.2841172 -3.209599 -11.822137 -3.465428 3.1044843 -5.7300963 -8.395631 -4.608308 -4.376299 3.2556698 -3.2465737 -0.52756053 5.6719074 -0.6479205 1.6816577 -3.4742854 -1.9201632 7.37791 -2.9458828 -3.622496 -2.8587835 1.0166956 -7.0294647 -4.832836 -1.7224902 6.865506 -1.148029 1.9537325 -3.4862247 0.70751834 -1.134064 5.4053774 4.0023475 2.3885345 4.2370005 2.130163 7.111369 -0.87008804 -12.909287 -3.3806715 -1.4441442 -4.047897 -4.9412785 -4.3057456 1.2781421 0.85761654 -2.135927 3.7570133 2.7893274 3.251942 -0.93961823 2.0945013 3.8609715 4.9661245 -2.2727509 11.927807 7.142658 2.0257125 -6.5788217 -0.17281905 1.0189999 3.2036457 -5.754585 -5.7072635 1.3104916 5.042858 -8.935093 -0.5784417 -3.296586 3.9919696 -1.7803875 2.7155085 -6.1372004 10.71106 -4.5270543 2.2148693 -8.190456 -5.354601 2.86981 5.0577173 4.3443747	7-methylguanosine 5'-diphosphate(1+) is a guanosine 5'-phosphate that consists of guanosine 5'-diphosphate bearing a 7-methyl substituent. It derives from a GDP. It is a conjugate acid of a 7-methylguanosine 5'-diphosphate.
250817	-1.3563266 3.7463717 -1.6641057 -3.1950486 -2.1661005 -8.73439 -6.6817026 4.533572 0.82749677 1.9386017 8.42975 -8.228137 -0.68351597 11.190556 6.177626 -4.1388116 5.652397 -1.3873984 -13.037144 3.6445787 -4.148281 -6.476747 -1.2655239 -5.7200947 0.39342785 -2.5882912 -1.112276 9.769156 -3.257294 -5.265775 -1.0690119 -2.244312 4.438527 3.7099957 1.634907 4.5136404 0.444105 4.768723 3.3073208 -0.8881131 -0.5489354 5.0914583 -0.8815349 -9.068824 2.4961638 -2.093042 8.1226845 -3.0564127 2.4357078 6.3959475 7.8868923 -1.2835003 4.0142474 6.0500097 0.5662633 -0.099248365 -5.416864 -6.5339355 -4.309518 -1.1977264 -2.1474545 -0.89541733 -2.4537318 1.8801188 -3.0665913 3.054102 2.409925 0.3789194 1.3939998 3.1281245 3.074469 -0.33420408 -3.399374 1.8944064 -3.8407912 -3.5647264 -9.665924 10.595448 8.082918 8.304619 -0.8230674 -5.6488895 0.63940006 1.1710165 1.0696151 -1.2510881 -0.28119192 -1.2490649 9.598041 -3.4627101 -2.394351 -6.3681774 -1.1980892 1.2497674 1.1724812 -0.6847545 3.9126434 -0.20374313 -3.521134 -0.8004204 -1.5447332 -7.1624427 -7.212543 -2.1057384 2.4499311 2.532828 0.52461785 -7.322782 3.273814 1.2457255 -4.929612 -1.9063836 -4.8568506 -0.23707068 8.516109 -4.1234703 1.7296197 1.2164698 3.8290007 8.920249 3.735762 -0.041083694 -3.6917617 -3.8205786 7.8885226 -9.951739 7.4940114 7.865757 -3.6688085 4.1753535 5.1992803 2.1253397 -9.710267 4.8680816 11.096943 5.457454 -3.3558247 -4.401435 4.328071 10.21017 -3.9548924 -3.8298116 -3.0338035 7.279636 12.146449 -8.318571 -0.0028807214 2.0604022 -7.205152 -1.3145953 7.481444 -2.3750641 -14.506339 2.3971543 -1.3430018 0.5013528 5.240076 1.603594 3.2878525 -8.920653 -4.901797 1.3967685 -2.3514018 -7.1766953 9.025522 -3.8608248 11.023129 7.8232546 -7.059204 -2.7329779 2.000674 5.633801 6.218558 0.16740844 0.6656199 -2.2369754 6.3015127 2.4234314 -4.7731967 0.4600637 5.520524 -1.283974 -9.302121 -1.7349769 1.2435045 -0.22516096 -8.74603 5.1106286 -0.678707 -0.019358456 7.9270134 -0.8375803 0.8587185 0.43933266 -4.3503532 -3.3865125 5.53365 0.41188186 -2.9919086 -1.3026979 -1.1903961 -8.16858 0.690099 4.926209 -1.3402442 0.58794767 -0.08548871 -0.6613477 6.096109 3.0662558 -4.181329 4.947421 0.8396052 -0.40901005 4.871209 4.2905726 -1.9688541 4.645813 -1.5523479 -1.4438496 1.0591012 -7.0581775 -8.570059 -4.220308 -5.8822994 0.223545 9.257828 -2.1070504 2.9696853 -3.6059318 5.27252 11.1022415 2.7992113 -3.3154488 -4.195084 0.26754645 -0.22159904 0.75586355 -2.4355397 -2.285096 2.5891776 -4.765277 -4.9117446 -0.68827593 0.32220137 -2.4940336 5.8161054 1.7580652 -5.841888 0.8146667 1.7161285 5.1244683 5.2352095 -1.0193799 -5.607235 -0.49327147 3.387984 -3.8538923 2.2989185 -9.000814 1.3414661 -4.9837685 -4.370766 4.989705 -9.14081 1.7620599 -4.512608 0.72722733 2.1940222 4.5731997 4.4066653 -5.281994 0.7854432 12.60936 12.090214 -3.6143026 3.237379 4.816819 1.3885044 -1.0821201 -11.624695 -7.4823747 -5.7160172 7.192717 4.129439 -4.3367233 4.414549 -0.8833246 8.497194 2.2300937 4.125078 1.8083036 9.139678 -4.041683 2.9929645 -6.069492 0.49372715 -0.41659626 1.9482014 4.488817	Coumestrol diacetate is a member of the class of coumestans that is the diacetate ester derivative of coumestrol. It is a member of coumestans, a delta-lactone and an acetate ester. It derives from a coumestrol.
2735067	1.8643588 1.5226485 1.456275 -4.061316 0.084044725 -2.6773086 -1.3297503 3.338858 -3.4988687 2.2543724 3.6588953 -4.6606917 0.72426695 -2.3081825 -1.6712803 -3.612755 -1.2235615 2.470419 -4.748903 -0.5887221 -4.123228 -2.7545068 -0.16486539 -7.216684 -0.98179346 4.4529924 0.5419635 4.1557736 -2.9247792 -4.028862 -0.63782406 -4.2196264 0.013937999 3.822659 3.4777694 3.028089 -2.5072086 7.807456 -0.9243347 6.0648484 -2.1396737 -5.4078336 0.14173569 -0.945075 -5.392374 0.807163 -1.2377162 1.3612355 -0.82934815 2.9014065 4.806751 1.878356 3.6669228 4.355936 2.7195387 -3.2077177 1.7468014 -1.8200879 -0.10421276 -1.2482533 -0.38268876 -5.744345 0.42023516 6.05519 3.3372316 0.43725386 -0.14419056 -1.1414405 2.044633 -1.6284324 0.44489223 -0.8792923 -3.6192167 2.1256564 -2.171737 -0.34384596 -0.3830613 2.134454 0.28939345 0.33698463 -3.347513 -2.5421464 -0.49967253 3.6324313 1.0915952 -0.46059546 0.94169396 2.8445585 5.0553236 -2.367854 1.1831378 4.2905097 2.0718746 -0.41101924 -0.08399348 0.260695 1.4821026 -0.14921159 2.9225154 3.4007034 3.1289656 1.750584 -2.8697855 -0.71849906 -5.7904153 2.8663716 0.9339856 0.4025867 2.0217655 4.989245 -2.927689 3.3123412 -4.3547463 -1.0287249 0.747609 -0.0698043 0.37256324 1.1437087 3.161029 4.791566 7.240038 0.92548823 -3.8701034 -1.0471854 1.1745768 -7.2750874 3.6730309 5.5419106 1.303927 2.882625 6.235872 -4.1350145 -2.509969 1.8070378 3.4149249 -0.81602395 3.286479 1.057355 8.118471 -0.5035744 -3.7104487 0.7176452 0.07660183 3.4639583 6.4339457 -7.901609 -2.8361585 5.7880077 -3.119536 1.0962403 1.3694986 0.06227177 -4.826636 0.83631945 -2.765423 1.5347166 4.1965847 4.9891386 7.4063015 0.020723455 -6.307253 1.6770341 -3.1830378 -4.485212 4.260347 -0.99849284 3.3093405 5.366993 -3.2038124 4.4123197 2.465755 4.6571794 -0.8449553 0.98566353 -0.7931903 -0.38899451 7.219222 3.169177 -5.6577225 -7.6343875 1.7919255 0.7913809 -2.84235 1.3405722 3.7459044 1.88372 -2.1625144 1.0903908 2.8433752 5.277848 2.052273 7.777585 -1.7108884 0.15322036 -1.9527614 0.9983791 1.147999 4.025184 2.65664 0.22352596 -4.6194806 -0.78127784 2.2457879 3.5266218 -0.12994531 -4.411417 1.0428526 0.7679404 0.51388395 1.2835348 -3.1570146 -0.40389934 2.8009048 -4.8666086 1.7667788 -1.4959441 -4.9367304 -1.8879149 4.2781177 -1.2199109 -1.51981 2.618013 -3.4574077 3.374108 -10.197477 0.6012087 -1.7199576 -0.010212749 -4.0942187 3.1831522 -0.22369978 1.0949466 -3.6718915 -2.2641573 0.92859906 0.36219195 6.4970355 -0.2745003 -1.821384 1.0779706 0.58743525 -1.8888967 1.0076154 -1.2713007 2.3904674 1.1376226 2.0733688 -0.21892798 -2.7939265 3.517815 4.02556 -0.19946072 -1.1388806 1.6245497 0.5264444 -1.4942582 3.6781943 -3.946502 -3.3430226 -3.088298 1.788286 -3.3466172 0.13669021 -2.3183963 2.5855348 0.6079701 -0.015108704 -3.9471228 4.9342456 -1.6040083 -2.705776 -1.8274086 3.1750758 3.3288813 0.41661477 5.2016706 -0.77211183 -1.8441005 2.6500573 -2.5164764 -3.2002625 -0.963208 -2.1561847 -2.2965033 5.513047 1.9790536 1.2056441 -0.84147155 3.3524802 2.8622835 7.1174207 1.8547876 3.8663874 -0.73035866 1.3849505 -4.771157 2.3755622 0.08869678 4.0726237 2.743098	Sodium dodecanoate is an organic sodium salt resulting from the replacement of the proton from the carboxy group of dodecanoic acid by a sodium ion. It has a role as a detergent. It contains a dodecanoate.
5884	5.770103 22.56393 0.5476873 -0.5325866 6.6348634 -28.837502 -5.662877 14.036557 13.884682 11.3630295 8.157035 -15.900726 -6.338936 15.909142 7.2142134 -4.800182 7.2340217 -3.139707 -33.061516 16.44974 -13.847723 -15.760454 -23.615908 -6.7994313 -14.6261425 2.600245 -2.9215977 12.372385 -1.7329906 -12.627008 2.2945127 3.4276624 5.640196 9.162997 21.573769 -0.8733308 2.262643 13.580475 3.0430064 -5.70375 -15.135233 8.313651 -2.5577402 -5.601147 -13.156487 -0.2268286 4.861067 0.17790738 -2.1634755 9.648106 18.050838 -7.1357617 10.093933 7.16191 16.269827 -4.754861 -4.757474 -2.6780698 -12.284578 -9.77742 5.5837097 -9.329365 6.092199 11.819218 -8.710545 1.7599473 2.3637729 4.8983855 2.412228 1.7819932 2.0919812 5.7075305 -18.283974 6.0618305 0.47346246 0.2682584 -17.370583 13.577697 3.107295 7.8036804 -5.091764 -9.867106 -0.5710985 6.408729 -1.0860579 -1.9268516 16.21204 3.4854786 12.089276 -11.513474 -4.1679487 -3.8596702 4.8912735 -0.2468243 -7.8902044 -2.5076108 12.628666 -4.000081 1.8043588 -3.490062 9.703014 3.5613806 -18.462502 0.30309117 7.798854 -2.3014228 7.650104 -2.9164405 3.9423466 14.472489 -10.65008 0.059335202 -3.1041477 -2.6617377 22.006964 -6.1298523 -0.21526498 0.42526013 17.916618 10.330331 15.075556 -1.5738636 -27.731451 1.2192898 11.128109 -19.941645 28.796663 12.036804 -5.830699 16.161339 7.705472 6.939816 -18.142084 19.31053 32.411697 3.9540381 12.799687 -0.33338878 20.654648 19.469788 2.0987508 -3.5301425 4.8587112 10.265264 26.32103 -12.041596 -6.769754 26.842024 -22.125753 4.5440464 18.917362 1.2202821 -25.501617 -0.84568805 -4.797682 7.781685 23.523775 18.099804 19.907825 -9.637019 -12.816568 -1.3313764 -22.635096 -4.1498194 6.5235457 -13.950523 37.423462 8.129171 -12.625701 -5.168124 7.490755 5.918881 17.333382 -7.9683247 1.3505433 -3.3171604 14.869124 5.2136045 6.775471 5.453847 -5.8538113 0.52198714 -6.868316 -7.9811645 13.20221 -4.770242 0.7132102 -7.982166 -0.07018059 -7.3654323 17.627533 5.4940405 2.9727855 -0.1358628 -7.0261197 8.468008 1.298192 -6.9873 -4.550239 -0.4379351 -3.2120197 -11.030927 10.7500725 16.776695 9.033671 5.3719745 2.2855783 -6.68411 10.485773 16.070206 5.2140217 4.1752033 -4.224592 6.653629 -2.774474 12.209377 0.42088246 8.195598 9.23766 -6.965619 -3.6832354 -18.951706 -6.073014 5.941523 -9.096827 -13.73481 -8.426673 -5.544936 5.326225 -4.8937054 0.030044973 10.235812 0.22318585 -0.3422636 -4.119766 1.9966048 15.863616 -3.7334514 -6.0083346 -7.828426 0.83431816 -7.3141723 -7.2158785 -1.115033 9.261956 -4.253044 0.3225038 -7.873025 -0.95538414 -6.7261024 9.514215 7.775949 3.6060014 3.201159 4.300593 15.776374 -1.6759756 -23.521582 -7.1356697 -2.3055182 -9.099739 -6.777568 -2.5557384 0.97095376 2.521601 -6.5589805 5.327794 4.1867185 2.5164607 -0.743605 0.7717167 8.183071 9.214926 -6.5093164 21.831308 7.525867 2.2861648 -12.734462 -0.8100083 5.581405 6.553643 -10.78563 -5.138011 -0.89888346 6.885179 -17.451834 -1.6333252 -9.3745775 5.7192626 -6.295796 5.257601 -7.028074 15.053375 -5.476199 4.193504 -14.116488 -4.524156 2.6219292 3.6707094 8.481489	NADPH is the reduced form of NADP+; used in anabolic reactions, such as lipid and nucleic acid synthesis, which require NADPH as a reducing agent. It has a role as a fundamental metabolite and a cofactor. It is a NAD(P)H and a NADP. It is a conjugate acid of a NADPH(4-).
108152	-1.8812519 8.45642 -4.7880015 -2.3223255 -4.778795 -7.9861684 -10.463602 1.6848376 0.05960308 2.6318984 10.068287 -10.093215 -2.7671623 18.262903 4.508917 -2.4770625 13.353791 1.7161978 -16.691555 8.52872 -3.9277077 -2.7158248 -3.873866 -4.717782 -1.7526122 -4.0965705 -2.2139237 12.45387 -2.7606516 -7.6418734 -0.7114999 -2.7055357 4.284351 6.7631164 3.7547922 2.635653 1.2831026 3.2318835 -1.1751295 -2.7738125 -1.7631918 7.8739953 3.7069232 -7.626436 -2.0213356 -2.9083085 8.655428 -4.588524 0.9432404 1.2423029 9.608633 -5.4464574 4.0582056 6.072178 -4.944228 1.4328454 -6.0695186 -7.124014 -10.312416 -4.265981 1.8079638 0.111258306 -3.3279276 9.192122 -5.1591473 -0.22542125 -0.54418236 4.9301434 -1.350421 4.1046724 -2.6326885 1.4267128 -4.990583 -0.26647377 -0.002382122 -3.523625 -6.2680044 13.846917 11.096234 14.312856 0.5349571 -6.224092 -0.047307193 6.705232 -2.4135969 -3.191736 1.8134568 -5.797608 13.142704 -6.343879 -0.9036899 -6.376056 -0.07169823 1.0115457 -1.443848 8.596357 -0.24167511 0.56961906 -6.8083816 -0.55653334 -2.7930553 -9.275277 -9.94013 -1.0331595 7.228468 3.2627418 3.888666 -9.625491 -2.4907818 6.0756073 -2.6871989 -3.1896377 -5.170579 -4.4034333 14.678758 -6.8032613 2.425678 0.84931344 6.365409 8.278762 2.5157535 -0.82809085 -9.238605 0.8243009 13.027468 -12.220972 10.546784 7.832692 -0.5508844 7.329617 6.845927 1.0931501 -15.314526 7.0821877 15.761934 4.8853445 -0.21102278 -4.087398 3.3733284 13.32214 -4.4473796 -2.2896712 -1.1364752 5.8231997 14.328362 -5.513351 -6.6648417 6.4028087 -7.3529253 0.97662807 10.662834 -4.6984053 -20.44818 3.4962368 -2.677403 -0.5422794 5.6783843 3.7086296 3.0706813 -10.917279 -5.966926 -1.4814097 -10.595509 -4.483974 3.72671 -7.7826543 20.013107 7.7595587 -9.640693 -6.19841 -0.17517413 0.64092517 10.764819 -2.1820672 3.515625 -4.1126814 4.5281897 3.809906 -5.3101606 3.064852 8.159807 -1.0252103 -7.0013895 -2.77442 6.307713 -3.990133 -10.841291 8.1332855 -1.0417734 0.9994507 10.7009735 -2.6923676 0.9110067 -4.4943423 -4.7681785 -1.4893286 5.2351704 -3.7647638 -0.865645 1.2823402 6.3738174 -8.621255 1.0098556 4.7866187 3.4677777 5.4395413 4.5016117 -5.3215775 9.831432 4.7734995 -0.51418877 8.528455 -0.9928286 2.5215328 7.1387496 3.2340777 0.03336346 5.1256633 -3.5461862 -0.88135135 5.34334 -16.32238 -6.0678263 -5.8515983 -11.255469 -2.159031 8.368053 -5.674427 2.7173798 -3.6196747 5.1767964 11.659498 3.123244 -2.0431824 -3.3717434 -0.6282121 -2.7901676 1.068188 -0.55138767 -4.580658 1.1092825 -11.246883 -9.424207 0.3359477 -2.625185 -4.223884 6.0690594 3.0207815 -7.0966535 0.7446989 5.32879 6.6458154 7.7669005 -2.5235376 -5.358798 2.531644 3.8317094 -7.6739287 2.0711493 -9.52587 -2.7488568 -5.116736 -10.897421 5.6253214 -9.412997 -1.6378701 -3.8260744 1.1833131 2.2049675 5.519024 7.3503385 -6.488208 1.1299546 15.850678 16.519022 -4.159 4.555374 6.6854057 -3.0613003 -4.452921 -15.601839 -10.07499 -12.329603 9.980066 5.046032 -5.6989355 2.6451898 -0.15146211 7.676842 -0.0137783885 3.8860528 -0.44840646 17.866436 -6.266961 2.6755197 -8.04812 1.701561 0.8286594 2.6050315 7.9674144	KT 5823 is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-methoxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1-methyl-1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.12 (cGMP-dependent protein kinase) inhibitor. It is a gamma-lactam, an organic heterooctacyclic compound, a methyl ester, a hemiaminal and an indolocarbazole.
2831662	-0.7600523 11.823529 -2.6835063 -7.355618 0.32766983 -17.879356 -11.425024 10.912154 -3.5611513 4.8153396 12.272092 -12.470442 1.8152006 10.328028 7.8401675 -2.186642 3.2543945 1.2613028 -17.298615 7.4960575 -12.028172 -6.338543 0.56064147 -13.902457 -1.94628 -2.7621343 -4.101532 13.908472 -4.0060635 -8.576671 -5.0176897 -6.1380467 7.828715 5.7105827 -1.4502066 9.993321 2.9880145 8.378424 1.75448 3.5712767 -6.604582 1.228344 -1.4602823 -9.675764 -0.78014255 -2.3166025 15.134882 -6.5091496 -5.1479163 4.595528 16.457745 -2.597526 6.7136 10.998679 1.4672227 -4.8078585 -6.1007156 -9.774048 -9.79796 1.7965777 0.05978123 1.6375881 -2.0667026 -2.2218437 -0.31672552 6.5401382 3.0270722 -0.5741662 -0.17905913 6.8680773 3.0177357 0.6698011 -2.2842155 5.423779 -6.2280517 -6.5499187 -9.069236 7.7086635 19.550785 9.003085 2.2902832 -12.809624 -1.1967788 -1.2371327 -0.52632016 -8.126637 -0.6741861 -0.18530613 11.449198 0.94954836 -1.6193255 -8.946406 -1.072163 3.135686 -0.2749433 2.7833195 6.3839774 -6.7795477 -9.537995 -0.6985852 -4.2735515 -3.3047905 -9.793122 -6.359147 0.97344714 0.60576177 0.7837682 -13.261889 7.099035 3.463376 -8.13127 -7.0104647 -6.8586836 -0.032769024 10.318491 -4.035566 2.431634 1.8602424 4.399355 9.67433 5.5892262 -5.0744395 -11.047619 -10.413622 15.414345 -11.037301 10.742423 11.076177 -1.58181 4.4131374 5.182991 -5.433833 -17.17132 5.815772 8.414384 10.344229 -2.7896318 -15.2735195 6.1196556 9.882333 -2.1656523 -2.3644469 -3.2811515 7.3769174 19.13833 -9.748912 -1.1474355 9.408699 -9.548666 3.137771 14.179495 -8.835426 -20.678108 -1.7377149 1.0694968 1.9537328 9.480848 -1.8511486 -0.41369528 -7.0512385 -4.538327 -1.9772129 -8.622887 -2.9764209 8.778473 -7.679431 16.20121 9.87986 -12.375888 -9.453437 4.172705 1.2939698 13.514484 -6.472906 11.122488 -6.404791 12.999396 3.7241375 -10.340056 1.6683106 12.453982 -0.48258242 -11.206549 -4.6444817 4.523355 1.7082822 -16.204731 8.158958 -2.3951633 0.73397446 13.41961 -1.5345228 -1.0676222 -3.307806 -18.269161 -4.353 8.232035 -0.94978094 -3.6747966 -2.5927815 -6.0145125 -17.76717 7.4091287 6.6391068 1.5044128 0.05270131 2.308962 -2.9210927 10.553465 10.3126335 -9.041293 14.747604 2.2324495 5.0208397 10.512656 -0.8921719 -5.2709484 3.2949057 0.77877593 -4.1573052 7.173083 -12.304877 -14.200486 -4.987601 -10.645645 -0.82183534 18.613628 -9.244754 6.39732 -10.554291 6.6126666 19.0619 3.517905 -1.9209609 -2.3752291 2.0633316 -6.275751 2.3856096 3.5157452 2.3988218 4.768976 -10.978914 -6.475771 3.9568298 -1.375707 -6.3833137 12.123131 3.6329849 -10.800493 8.09025 3.3878167 14.808939 13.682838 -4.631037 -14.057695 -1.7319813 7.347678 -11.429522 5.62057 -14.6068945 1.1965466 -5.239749 -5.2764373 3.4164574 -14.88771 -2.3478312 -5.347329 4.112324 4.851947 7.322708 6.944487 -4.3607583 8.032667 22.59698 23.1515 -11.713292 8.616695 6.7851157 -0.6556356 -1.873168 -17.634075 -15.651219 -13.86048 8.101771 7.371463 -7.5460176 8.907174 -4.6300373 6.2566476 -2.8847816 9.136952 5.8363957 11.885276 -10.286479 9.412717 -5.1066437 3.535539 0.13228 6.2602787 8.41744	2-benzoylbenzene-1,4-diyl bis(4-bromo-3-nitrobenzoate) is a member of the class of benzophenones that is benzophenone substituted by (4-bromo-3-nitrobenzoyl)oxy groups at positions 1 and 4. It is a benzoate ester, an organobromine compound, a C-nitro compound and a member of benzophenones.
25244044	-2.8373415 4.3953824 -2.348171 -6.287328 -0.7219233 -14.433239 -5.9184556 4.767156 -6.9115005 6.0923615 8.900107 -11.632574 0.66340256 0.6618662 0.5296349 -1.8746746 -0.57331645 1.1317403 -10.993476 6.381443 -11.766541 -7.9015026 -5.7247744 -14.001838 0.48238057 1.6176376 2.5286615 10.06759 -6.075322 -8.753853 -2.6068463 -7.73388 3.8097873 6.393347 2.0939624 5.42279 0.4756259 4.6205983 -0.84977835 7.8205028 -6.5317626 1.0987229 1.5199821 -0.31523636 -4.532584 -2.523461 8.646803 -3.3612373 -5.503504 6.2549124 13.686797 1.672504 5.451919 3.9093513 2.5132618 -1.9234793 -3.3585184 -4.0591006 -5.403766 0.32641178 0.044622704 -2.556063 0.53067267 2.5727906 -3.8117676 5.179036 3.22742 -1.6350065 0.094557725 4.4969544 2.885802 6.36393 -6.7632985 0.62536716 -7.1292877 -4.044868 -10.508763 4.8301625 6.0838127 9.897402 -3.3709621 -9.7913885 -1.2798095 2.6060507 0.73710436 -6.787275 3.2145255 3.8304708 10.453336 0.5342147 -2.783052 -5.0280666 -2.5153852 6.1900525 -4.834282 3.5259461 1.5604463 -3.9321685 -9.041418 -0.09280484 2.029638 -2.391382 -11.453971 -6.458074 5.978643 -1.5871407 -2.050212 -6.6315374 -1.6406109 7.957028 -4.7819257 -6.9031415 -9.058897 0.7982969 10.917824 -6.1704035 7.1214886 1.7670072 4.310318 6.491264 3.190566 -4.0917215 -8.349414 -4.047956 8.959611 -8.57168 12.548651 14.062572 -0.22149846 2.6246047 9.8412285 1.7441709 -12.301709 7.305878 8.12521 2.0041566 -1.4144586 -5.3878117 8.613813 2.0350764 -2.6810749 -2.2454407 2.4281867 9.395553 17.245123 -9.001378 0.15680102 7.9362655 -6.892937 2.2749207 8.027557 -2.7734947 -12.973551 0.13544911 1.2766128 -0.29107928 10.315224 1.9989443 3.886323 -6.26586 -9.122458 -0.47686148 -7.526945 -5.4449673 6.46196 -11.086915 17.787146 7.1489577 -9.483532 -4.251893 -1.6257868 2.4216187 9.635732 -1.6382978 3.5486531 -6.665355 10.134206 5.8394113 -8.169542 -6.157614 11.42674 0.5618762 -8.8038435 -1.8796818 4.627383 -1.2973071 -8.39353 2.7091844 1.1661674 4.4640627 13.227479 2.5371096 1.5837097 -2.6067603 -12.5842085 1.226958 4.562285 2.0728674 0.095502496 -1.6228014 -6.5775256 -11.645283 3.116974 6.9754243 1.5317792 -0.5320231 3.1889312 -1.8612305 7.6080737 5.4186234 -0.75223345 2.8665996 2.773559 2.2780187 6.5489197 5.2792535 -8.182979 0.33490178 0.04483527 -2.9629118 5.6393237 -5.6294727 -9.592897 -3.655016 -16.33041 0.35181934 5.0631824 -2.4685671 -6.539404 2.206348 0.621765 11.074173 -2.38309 -3.3971353 -0.7169141 0.5576489 -0.48751277 -0.5705783 -0.26178828 -0.8086016 5.553468 -5.8301578 -3.3112636 -2.7766154 0.60880053 -6.1642475 2.762346 2.042962 -8.383427 5.6509175 8.177083 10.696122 3.5033097 3.9558737 -9.43599 2.0944827 6.3150907 -10.678151 2.9683623 -5.7054935 -0.18546864 -6.2922254 -5.474232 -1.0408745 -6.803504 -0.3045691 -1.1313432 5.1597443 7.778686 2.9298217 0.14396414 -3.1297598 2.9316618 11.677754 15.385222 -6.6830506 2.6473527 2.4266453 -4.3787646 -1.4481214 -11.80883 -8.941883 -9.070006 4.6250625 8.736214 -4.649721 4.206653 0.5608267 7.7802134 0.35677207 9.6665 -0.19783795 10.297894 -6.9501433 1.3605621 -9.738877 0.89925957 0.6190223 6.418506 6.102922	Isonocardicin A(1-) is conjugate base of isonocardicin A zwitterion where both carboxy groups are deprotonated while the homoserine amino group is protonated. It is a conjugate base of an isonocardicin A zwitterion. It is a conjugate acid of an isonocardicin A(2-).
86020589	1.6873685 2.6373653 1.3090876 -7.668949 2.6035151 -5.954433 -3.0338547 8.671923 -5.5174336 3.7453828 7.1099463 -11.758576 1.9033366 0.03636828 0.20082141 -5.4041686 -0.14164428 5.823044 -11.83256 -0.08103773 -7.0937076 -7.097853 0.3727502 -15.411406 -0.24474613 8.439764 0.12525031 10.091165 -7.336837 -6.5246816 -0.03492406 -6.1614647 1.6258525 6.651751 4.7028723 7.216351 -4.6965027 15.327057 -2.5340905 7.7085 -3.335389 -9.200211 0.37225032 -4.4777746 -9.168471 -0.85198176 0.22522853 1.6167736 -0.13096288 8.990693 8.748204 3.8444424 6.992667 7.5573735 3.516103 -6.186628 -0.7945471 -4.6547565 0.68648434 -2.2284913 -3.869354 -11.933377 0.13678229 11.763067 6.3613186 -0.2877621 -0.79533374 -0.16863507 3.0625107 -0.30161577 0.96864784 -2.87534 -3.6062448 6.754524 -3.113415 -1.5722157 -2.7660635 9.06545 3.8327556 3.4256904 -5.8202004 -4.404332 1.5523103 6.3848033 2.8656478 -0.2935693 3.5753088 2.7499473 14.3386545 -7.316188 2.0160806 5.5583973 5.305168 -1.3456423 1.1082665 -1.5723958 2.189529 0.19179356 3.2476912 7.564291 3.9813218 1.7217603 -7.487476 -1.5368857 -7.230502 6.1295867 2.4872677 -0.6168732 5.4423265 8.3157625 -6.408616 5.94165 -8.5963545 -1.0512527 3.179994 -2.1135693 0.17922029 2.1045747 6.70408 12.487006 13.293902 3.7386944 -9.048447 -2.8927364 6.0752335 -16.311098 7.7944183 11.9319515 1.0735993 6.5797644 12.948722 -7.2439218 -6.146415 4.209759 10.353314 -0.34810245 4.7811203 2.208473 13.952656 2.4489396 -7.7217464 1.1798862 -0.8843357 7.288508 14.012094 -16.763807 -5.395226 10.283141 -10.143266 1.1854069 6.5877204 -0.9892535 -11.066207 3.0974758 -7.59314 4.7736425 8.002944 9.974227 13.798812 -3.569636 -10.146546 2.3370404 -6.4244356 -9.278296 10.84361 0.012816548 8.612768 10.790737 -5.197769 5.5372415 4.028295 9.327718 1.4916098 0.2733125 -1.8203536 -1.4882504 14.990108 4.6861596 -13.47922 -11.2292385 3.8769526 0.80368644 -8.171471 0.13355434 8.878791 4.64246 -4.958722 2.2754493 4.637106 9.845751 4.647801 11.744278 -3.0663354 0.03363858 -3.866184 0.7215641 1.5346168 6.6479287 3.849002 0.26465696 -7.9620147 -4.5215235 4.2023664 4.4756713 0.37079185 -8.751365 0.43997833 -0.6314714 1.407484 1.6730566 -4.73092 1.0721351 6.58524 -9.556301 1.8015478 -1.3216755 -8.27691 -0.4566068 7.0786514 -5.378915 -3.2642217 3.55681 -7.9004335 3.2056515 -20.05042 2.4655652 -1.5402027 -1.3785315 -6.8313375 4.2900586 1.6829662 5.5131907 -4.072384 -5.6537013 -1.4148393 0.4152282 10.454126 1.6897488 -3.2832966 0.3883198 -0.08297588 -5.669055 0.27448726 -1.7702507 3.7543187 2.5054996 4.7098365 -2.3037038 -5.4708776 7.3235545 6.9665756 1.3408582 -0.749736 1.8593348 -1.2109146 -2.9831176 7.336448 -8.672367 -7.2664204 -8.250972 1.8514384 -8.299556 -2.1485353 -1.4480176 2.2289171 -0.36984098 -0.46635482 -7.5443134 7.159726 -0.6886306 -4.460023 -5.2392387 2.1643786 7.300978 3.5120432 9.045816 -2.9273102 -2.2151666 6.8622823 -5.150543 -9.031952 -3.213436 -4.857712 -0.4911816 10.297899 2.558026 3.101852 -0.8163798 9.712765 6.3199778 8.736707 3.1843112 7.217368 -0.30830097 4.5100865 -8.584242 7.923121 -1.6453452 4.375595 6.7310944	4-hydroxy-6-(2-oxohenicosyl)pyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxohenicosyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound.
25246250	0.57586306 3.5502338 3.0907354 -7.905194 -1.5656301 -8.798535 -0.3769175 4.758858 -4.2686753 3.4308493 6.0795712 -5.0601473 1.4016747 -5.0950794 -2.5048227 -6.1335015 -1.8697698 0.2690587 -5.0065737 3.2598417 -8.721486 -7.196596 -6.1051106 -8.136787 -2.3094985 5.078511 6.754407 3.9057455 -3.3307672 -7.6905823 -2.9707534 -7.111874 0.02399578 6.8960786 4.1468687 5.16829 -0.14290605 5.913347 1.4234409 10.826457 -3.2569616 -5.00006 0.37875488 1.1751648 -7.8636994 2.3675413 1.2645028 0.94768196 -4.9051085 4.5018845 8.559172 1.7934147 3.7694688 5.275666 5.570786 -0.88278484 4.363502 -0.28059304 -1.4529716 -0.75866497 0.49764073 -2.671984 3.7459164 3.1839762 -4.760972 3.9510791 3.9966006 0.81160855 1.890849 -1.0423383 2.549398 5.1735764 -6.021103 -0.52131593 -5.690988 -0.52479005 -5.139087 -2.2207034 -0.61882836 5.174612 -7.073108 -6.5054483 -2.4139526 3.7350645 4.2179017 -3.793795 -1.0826119 6.0743537 0.81820184 2.1564991 -1.1832954 3.4296882 -0.7618123 4.7386885 -3.3311632 0.9407225 1.756228 -2.1000397 -3.587369 0.47438008 2.9050071 2.2438495 -4.339022 -3.9954004 -2.5458603 -2.5602481 -2.4732566 -2.1442492 -0.061234523 5.2376995 -5.8166957 -3.7412074 -5.6677566 2.0019927 1.6148422 -1.4608557 1.8385292 2.1235714 2.661583 4.6480923 5.7514105 -1.9950006 -3.5099792 -2.5445766 2.453903 -6.835188 8.943576 8.21928 -0.8718233 1.9237638 8.661115 0.06578077 -4.8261137 5.118944 3.9589942 -1.1397843 -0.4609815 -2.331454 11.890592 0.09945048 0.06167566 -2.0838003 3.3012514 8.784849 8.286912 -8.135719 0.32847214 5.6462536 -3.7623994 0.2947034 1.707171 1.1133821 -5.336394 -0.53013897 0.53261834 -0.7882826 6.2900286 3.0476975 5.7716312 -2.098958 -10.671686 3.1067212 -2.052888 -6.489449 2.8061225 -8.624595 6.9415298 3.8389196 -6.9194207 2.3082297 -2.1485918 4.138969 1.4374772 -0.0041721985 0.83500534 -2.937253 9.745626 6.389761 -5.4429374 -10.703379 7.684712 -0.3369337 -4.526073 3.765709 3.6219018 1.4914684 -4.480951 1.1126415 3.1114364 5.563262 7.4860888 8.731877 1.089338 -3.4272654 -6.247475 1.8833888 2.43538 3.446285 2.3397295 -1.8501648 -7.1171827 -2.7232766 2.7187274 5.975614 -1.8583874 -1.9038466 4.386242 3.286839 4.4740853 4.2417884 -0.69972914 0.45842588 0.8361125 -2.0693777 3.8275652 0.83248854 -7.656125 -2.6952446 2.861906 1.4017895 1.0563364 5.8695717 -4.496476 3.236295 -8.529419 0.4015649 -0.65440744 1.7244958 -7.0496716 3.9757674 -1.1521078 2.719231 -7.192547 -3.9546876 4.407124 0.93711174 5.3514843 -1.9318049 -0.29987782 1.647568 5.3208337 0.7110966 -1.6459209 -2.9440455 2.7445707 -4.054076 -0.90158707 1.4171263 -5.6734295 3.8017743 8.3337755 3.234118 -0.0115088895 3.6397128 -3.0087671 -0.6637973 8.261285 -5.291026 2.7004428 -2.3052077 3.3282473 -6.4424715 -0.17557123 -1.5295168 1.2055212 2.3155704 4.542087 3.2432208 9.173941 -3.190765 -2.9283292 1.4943297 6.2507396 6.817394 6.9050374 -1.2113097 1.2060956 0.4628454 -3.6244342 -2.522307 -5.427485 1.0254644 -2.9573593 0.050766215 7.2212696 0.7335216 0.211431 1.0609589 4.9543843 -0.8864097 12.883679 0.43312222 4.7702975 -2.7670424 -1.277869 -5.76884 0.2862296 0.8812524 7.409361 2.1656263	S-formylglutathionate(1-) is the conjugate base of S-formylglutathione having anionic carboxy groups and a protonated primary amino group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a S-formylglutathione.
448931	0.28039333 2.6500933 -0.16482714 0.14466679 -0.47800606 -6.9811826 -1.1225959 -0.71372104 4.889648 1.914325 -0.45856738 -1.651533 -3.5866275 4.1050935 1.1669141 0.32145825 2.7565577 -2.5133219 -8.887738 3.7266479 -1.7657793 -5.7372336 -5.619197 -1.2395828 -4.599877 1.0113174 -0.30578622 2.6847394 1.3759527 -1.5357685 2.5277665 -0.849682 2.3865538 3.7314463 7.375107 -1.1256751 -1.4843239 2.9914994 -0.34616935 -1.0622617 -5.330785 1.6156489 0.30511805 1.2818696 -0.97949946 -1.3414416 1.1249135 1.0023104 -1.559084 7.4264865 2.8766315 -2.2566936 3.446856 0.05317823 4.9902463 0.8216952 -1.5251307 3.7836576 -1.3483182 0.070590764 2.5883045 -3.8098552 -0.6419833 3.680159 -1.9250538 -0.91446716 1.985212 2.8141272 -0.23128483 -3.922336 -0.015292168 1.4046099 -1.8873836 1.5692544 1.8297013 -2.0121074 -5.276109 4.103365 0.19969243 0.29660654 -3.9086974 -2.61414 -0.98803365 0.87252724 0.3328326 -1.2237355 3.2913923 -0.35790277 2.8800395 -1.5983292 -0.21461073 -0.6763759 -0.7449968 0.63074183 -2.255739 -1.4937606 2.4311461 -0.05765289 -0.14709826 -2.2257614 3.2470508 -1.0234454 -5.236886 -0.64250875 5.5171976 2.0825186 -0.12387982 0.5836661 0.0657631 0.6123922 -1.7341697 2.1346073 2.6116946 -0.6246081 6.620936 -4.1105456 -2.2862751 1.7174013 5.394079 2.3249435 2.8372614 1.264713 -4.157419 -2.594663 2.99841 -7.308272 5.6099143 3.1232715 -5.4350405 2.572902 -1.430899 2.135002 -4.4215927 4.576871 8.13115 1.3197984 2.8498495 -0.7768885 4.3394184 4.7760367 -0.8253652 -0.023566112 2.020523 1.531967 5.3604746 -0.9207533 -2.8360453 5.299258 -4.846739 0.08819781 2.9443252 0.8644964 -2.6231887 1.037975 0.39791554 1.6080314 6.719519 2.8522942 5.4165483 -2.0638602 -6.7736435 0.07103236 -2.6797652 -0.779216 0.83476853 -0.9601608 9.9546795 3.0507586 -3.6502616 -1.4215821 2.3812435 3.5245712 2.9090304 -0.7953332 -1.6795819 0.85315144 3.4365687 3.9186418 -1.0182894 1.3246067 -4.9446707 0.85539854 -4.9363046 -0.29475963 0.50612724 -1.005432 2.9943314 -3.9841788 1.456789 -1.0808306 2.7513175 1.1558104 0.5427737 2.5629992 0.01751811 3.0534878 0.93283 0.503406 1.508217 0.21519655 0.5673634 0.13979103 1.7206572 5.153834 2.9297 -0.46543667 -0.08150971 -0.6714296 0.27517802 2.3077955 1.1408863 -1.8472395 -3.2727938 -1.8604714 -2.6905022 3.5230973 1.177569 -0.35697192 1.4146614 -3.2052786 -0.05473201 -2.4589565 -0.7933549 3.54674 -1.287761 -3.7342477 -3.4661088 -0.20242503 1.2729828 0.41454536 0.84008306 -0.12316841 1.8856572 2.835912 -0.82817733 0.53955126 3.3132586 0.6856986 -4.3949513 -2.1119652 -1.9336963 -2.83442 -2.5916975 0.43059307 3.8715584 0.748431 1.4811307 -1.930692 -1.4986379 -2.3323264 2.3095481 1.6390148 -2.5612025 2.561179 2.609041 3.7168074 1.1467123 -5.690408 -3.0166404 1.6447965 -3.8284152 -1.0564879 0.90093964 0.28903955 -0.66166097 -2.1651678 1.935293 0.41161516 3.5503705 1.0579036 0.14397849 -0.1371532 0.32337442 0.4589299 6.6297607 5.0955725 1.3067632 -2.0568893 0.5139665 2.6683502 -0.48013577 -1.7735143 0.5639736 1.1976645 2.6532998 -3.842007 -4.4538493 -2.8272634 4.020442 1.3680128 0.9128436 -2.096914 7.1907525 -0.6579939 1.2106606 -6.081594 0.30217698 -2.5451045 1.6534382 1.5420568	3,6-anhydro-alpha-L-galactopyranose is an anhydrohexose obtained by formation of a ring across the 3 and 6 positions of alpha-L-galactopyranose. It has a role as a marine metabolite. It is an anhydrohexose and a bridged compound. It derives from an alpha-L-galactose.
6917719	2.3827767 7.094106 -2.1964061 -6.34484 -2.0357082 -9.483304 -4.301624 2.8336887 -5.0415573 2.4124427 4.5052667 -8.344388 -0.3261822 2.000587 -0.7343192 -3.1635523 2.4763596 0.7770714 -4.6693406 5.8919587 -7.2260084 -0.34158766 -5.251094 -7.665246 -2.7795472 0.56614757 2.4621391 7.4295063 -3.8199196 -4.8213058 -0.6241277 -0.9024958 0.7119019 5.818703 3.6723387 3.2887785 2.3722856 2.974 0.31135762 6.276899 -5.7483306 0.19300361 2.780881 -0.35606107 -6.7551646 -1.1288841 4.49069 -2.9593222 -2.6723554 3.0436528 6.649997 2.053671 0.17880002 2.9270492 1.3676056 1.0657023 0.8246107 -0.12029612 -4.286819 -0.90543854 1.6662877 -4.415722 2.5103889 6.722135 -4.4063478 4.502696 0.79094756 3.025533 0.7092361 1.8110676 0.24693984 4.999459 -6.281809 -0.48633617 -1.5610403 -3.3292198 -3.9995973 4.4284744 3.5132744 8.400616 -5.061023 -5.0451174 -1.7711389 6.508092 1.8044683 -7.971584 0.9628444 1.2094214 9.01602 -0.930239 -0.54522955 -3.6892686 -2.7129366 4.560013 -2.5144002 3.9861274 -1.7487403 -1.2772229 -6.203425 0.4397658 0.96232444 -2.9924467 -7.498804 -3.3335629 1.5570767 -0.56689614 -4.1796856 -2.9679582 -1.9030687 4.800505 -3.2767289 -4.3048687 -3.016173 1.0144553 5.2013025 -6.019635 2.9239676 4.0185547 2.8351965 6.542761 1.4862751 0.6217455 -5.2495217 -0.51642996 5.364936 -7.5169706 9.55507 8.626289 -0.6819862 1.354415 7.83562 2.4665928 -9.378793 5.7366505 7.8523254 0.33365035 -0.33211026 -1.0305016 8.343531 1.440444 -2.7640538 -1.2613493 2.3989878 5.063445 9.399281 -8.4194565 -3.5383646 5.6985216 -4.8135877 2.9603105 4.827564 -4.163482 -7.1730423 1.54507 -0.96991646 0.32531872 5.8940563 2.6679432 4.7286797 -3.7501817 -7.65132 -0.7227153 -6.492682 -4.7925634 -0.08944219 -7.4341493 14.490002 4.7068996 -4.30705 -2.3022206 -3.2443123 0.8738652 5.4736156 1.555411 0.38893735 -4.0342274 7.3903265 7.2909245 -10.793181 -7.0434422 8.506943 -0.72934085 -6.735119 1.6743547 6.2298055 2.433976 -4.1925592 2.0308506 1.6834664 4.6032667 10.04305 3.30168 2.8186445 -4.8244576 -5.1875873 -0.25478524 4.0852485 1.538917 1.7401018 0.18451169 -1.1385789 -5.271211 2.1667478 6.107524 0.11923331 0.6770287 5.691485 1.812957 4.87646 7.56282 1.4492688 1.7492503 0.107152194 0.20772684 5.1980014 2.0343409 -5.903335 -2.320926 1.6054845 -0.856209 2.9884777 -4.901332 -5.7827687 -0.22119713 -8.492557 -1.4251349 -0.7026116 1.1171087 -3.8506422 2.7581408 1.2109256 4.3233266 -2.9243772 -0.29744846 2.7104115 3.0620496 1.4436305 1.0819362 -0.58001935 0.038774 0.6076511 -3.7362404 -5.3795342 0.8624399 -1.9313962 -5.421764 1.2266797 -0.17675771 -7.8890996 0.7082424 7.8839445 5.9591026 2.3254986 2.2289367 -3.6163151 2.2414923 6.0670457 -5.670591 2.3873935 -2.7034714 -1.3160828 -2.9375176 -3.4905267 1.5058429 -2.738306 -1.0775805 1.0624969 1.1316284 5.6250925 1.2593794 -0.26576048 -0.55836624 2.6175191 6.575727 10.729041 -4.471181 -0.5333732 0.20406516 -5.334231 -2.637868 -8.102396 -4.4677663 -3.5552745 3.8506174 5.538222 -3.8573933 1.7798665 -1.5229212 4.0129623 -1.6758538 8.001186 -3.5438957 8.632812 -4.637434 -2.2586987 -8.755533 -1.1506385 -1.892046 4.3499446 3.845128	Enalaprilat dihydrate is the dihydrate form of enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor that is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is administered by intravenous injection. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It contains an enalaprilat (anhydrous).
53239746	-0.85963887 25.554703 3.9896014 -41.17923 4.0524035 -46.832165 -8.1857195 21.071026 -14.2351465 7.675857 16.187912 -30.72874 -2.1825724 -13.0136795 -5.721082 -22.513714 3.362619 -4.264081 -40.03408 25.095367 -35.76356 -30.51891 -23.358936 -38.104694 -17.343266 16.343546 25.28229 20.972744 -17.160988 -34.489277 2.0458064 -15.7770195 5.0411325 34.17664 19.993996 20.913643 -2.614084 28.162777 2.3232038 39.613945 -21.027918 -3.7138975 -4.747847 -1.0271978 -45.157364 -2.5650377 2.8236923 11.62863 -13.841478 34.987724 28.036118 12.213097 9.7602825 20.002964 27.554312 -5.6211267 21.251076 8.668489 -6.7869935 -13.803976 0.430613 -18.07614 31.347597 18.947906 -24.749704 17.690754 19.507547 11.376959 1.460908 3.7840745 3.973471 29.333288 -36.2975 5.825793 -18.610304 -4.7739882 -28.419952 4.158179 7.4375796 30.88231 -39.82803 -29.101334 -15.230547 28.69669 24.556042 -17.730772 6.7143245 21.713621 34.222137 -3.932179 -6.3454113 -0.5314844 -6.3031044 25.50452 -4.8191624 2.9302938 6.5280495 -5.9529915 -18.532703 10.424624 15.162142 7.5325365 -28.442682 -19.886871 6.312516 -11.374528 -14.942296 -4.587598 -2.3571336 34.224293 -31.767967 -15.56094 -24.701113 7.048841 18.424936 -19.507704 6.5532193 24.292984 11.898183 31.807322 21.360313 -4.008917 -27.495703 -3.5578468 24.42014 -43.788746 51.889736 46.57854 -8.333433 20.95846 45.05978 5.8482094 -33.06714 39.817806 40.449867 -8.8299675 -8.939927 -7.9354615 60.02087 7.641031 -8.032731 -14.227456 15.079542 33.12229 47.952587 -49.956425 -12.674871 34.010906 -39.914135 2.4681108 22.357096 -2.7343073 -22.52599 12.989187 -8.836645 0.30065036 41.865402 23.15185 41.793873 -22.20974 -52.26334 -0.736928 -27.183918 -29.231598 14.215794 -33.469 62.564636 20.267405 -26.545862 1.5836922 -10.425439 20.769684 18.6496 2.8016593 -0.20847446 -18.222628 52.451126 44.996464 -49.875477 -50.77125 27.799751 -6.375475 -24.992582 18.284487 30.09705 14.997313 -9.710842 3.0805955 13.655514 25.168396 42.46111 28.508488 8.832208 -19.262884 -17.469427 5.7884545 15.128874 17.481134 8.852717 -7.188134 -18.777674 -21.795269 13.824766 30.180664 -2.6596382 -10.758202 20.094904 18.134474 19.612673 26.420185 9.071225 4.8015604 2.5639958 -8.601968 12.7331505 21.107313 -36.749016 -4.3966827 15.940973 -0.6725365 6.911887 10.672485 -23.56736 13.735431 -41.629032 -0.6119124 -10.286181 12.238723 -27.687767 19.30862 -2.6265507 9.124713 -34.709393 -15.974314 11.645167 15.622921 26.373772 1.0548757 -8.78743 4.498177 16.280117 -1.3548895 -9.666308 -5.129572 14.682509 -17.6943 0.63315713 -7.479535 -23.361788 13.100012 40.80909 17.826946 -1.9301708 16.064135 -13.88089 5.7107234 37.370617 -23.64464 6.3712087 -11.698197 2.9044976 -32.510906 -7.915605 3.473851 6.407006 -0.6413484 14.410324 20.272532 33.42997 -15.660563 -11.664615 5.871163 17.79325 22.183796 43.70536 -3.4869857 -9.222557 -2.2301767 -12.46726 -1.2243572 -24.581486 -1.5912375 -1.11396 10.253791 34.375687 -6.3389616 1.793213 2.3383727 22.588444 -12.06756 47.49821 -11.466451 34.73937 -13.255401 -5.0599732 -41.956177 7.4320803 1.0233175 23.742193 18.711227	Gly-Ala(thiazol-4-yl)-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
6921546	-2.2406921 2.3074129 1.169498 -1.9745028 0.22106864 -6.701259 -3.3749878 1.1849344 -2.0831766 0.95745707 5.6220007 -5.174537 1.5332004 5.277478 2.3152606 -1.1564553 -0.4834172 1.7571479 -6.4796195 4.063347 -5.6063795 -3.4938533 -1.6200866 -5.3530874 -0.48389524 0.7711323 -0.00088587403 4.878424 -2.1929283 -2.7430522 -1.1990134 -3.698163 2.374062 2.0382328 1.3987658 2.4701037 0.5544688 2.9707232 0.2869821 2.848712 -1.2265372 -1.3905257 -0.28017464 -2.8222268 -0.38729736 -1.8008733 4.392636 -1.1015333 -0.73180354 3.4964592 5.749044 -0.37071976 3.3336449 2.861813 0.5947783 -1.8949938 -0.71015835 -3.7067492 -4.0820704 -0.4541111 -2.753491 0.03244997 -0.8942077 1.34922 -1.9413099 1.2623857 -0.6107885 -0.93844676 0.9475973 0.8649866 0.373265 2.8791478 -1.4192737 -0.70310766 -2.8712797 -0.13257244 -4.7479496 2.8546343 2.5499346 7.046289 0.18843274 -2.5442367 0.029729918 0.6995838 -0.1334735 -1.0950055 1.9351151 0.44080177 2.8396044 0.7985016 -1.4586931 -0.6458142 -1.0944092 0.16381797 -0.83850175 1.505974 0.2603539 0.39052084 -5.1372123 -1.0797124 -0.87886924 -1.8384284 -5.0471163 -3.267533 2.104402 -0.51414645 2.4192991 -5.69989 0.20189682 2.398945 -0.6997234 -5.2975187 -3.7234793 0.11025773 5.837137 -2.7646794 4.5050683 0.21649623 3.0850742 3.6971943 3.6150105 -1.3921771 -4.612773 -0.23962702 4.7453966 -5.6102543 4.7169795 5.3344913 0.36606547 1.4669987 6.396926 -0.33544898 -6.44757 1.7311802 5.5490427 2.835324 -0.6180664 -4.323597 3.9816096 4.198883 -3.1561506 -0.53379047 0.7345557 5.0768576 8.064771 -5.134358 0.8086943 1.0019847 -4.101579 2.9858007 4.1806726 0.61840177 -10.421398 -0.39848983 -0.0050009936 0.41747773 5.245325 0.22323073 2.0224206 -4.309013 -3.0394168 2.080103 -1.2087933 -5.319554 4.74036 -6.527125 5.490608 2.8880415 -3.2575912 0.19219661 -1.2043477 1.7145889 2.8702297 -2.6092107 2.8087866 -3.0727544 3.6827621 1.3975332 -2.4518614 -4.31006 7.671181 0.14371333 -3.150635 -1.1992761 4.2171707 -2.6387327 -5.986907 2.9927063 0.2714378 1.6772097 6.609992 2.217908 -0.06674069 -1.8932587 -6.0061383 0.85874397 1.647219 -0.65318006 -0.44121987 -1.7318027 -0.6459254 -5.538793 2.4776773 1.0069667 -0.47599688 0.94707584 0.92652977 -0.0046319366 4.455002 3.6529794 -2.2109628 4.0855074 0.17117827 -0.26077512 4.366239 0.91819036 -3.6859188 2.2894626 -0.17703071 -1.7341696 2.0005283 -2.919064 -3.74795 -1.2137072 -7.0323505 -0.5646756 2.7303212 -2.8660204 -0.107970774 -0.58184654 -0.06707302 6.2937307 -0.11559726 -2.6961462 0.4940745 -0.83298963 0.96719754 -0.31434032 1.2877986 1.2671921 3.3011022 -2.7778845 -2.4658754 -1.7813277 0.84018147 -3.1313174 0.79615194 1.9919608 -3.3418815 3.2547219 1.7370569 4.00744 2.0331478 1.372888 -4.608821 0.22207305 2.8988683 -7.0054035 2.8028014 -3.3093312 -0.0512743 -2.8642251 -2.6255774 1.7084942 -3.827404 0.9593265 0.7113595 1.044009 2.834833 1.1099683 0.54982746 -0.8583986 1.3847806 7.4963946 8.727336 -3.371797 4.618946 2.7878184 -1.4816194 -2.6609921 -4.269776 -5.350366 -7.1037335 3.7671328 4.78936 -3.3791401 2.4028428 0.43308526 4.5410643 -1.4493922 5.016183 2.5664117 5.4363503 -4.031262 0.95757794 -2.1140795 -0.77533185 0.096907504 3.105648 3.3420458	5-methoxy-D-tryptophan zwitterion is a zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of 5-methoxy-D-tryptophan; major species at pH 7.3.
46209921	-2.3552513 10.653286 -6.645169 2.2575233 -2.8104475 -9.091564 -9.562448 0.5643141 2.3385215 8.5436325 0.3532173 -4.094969 0.55112284 19.784437 5.376606 1.211079 12.385632 1.0021759 -17.310352 9.225862 -8.200838 -13.740826 -6.7716646 -3.8126936 -5.034068 1.476222 -1.6527169 13.210545 -0.51393247 -6.9313354 -1.9921508 -4.4383993 3.2174497 7.944801 11.060687 1.7912462 0.2885438 6.0236993 -7.8449616 -0.25551966 -3.6634555 3.9616225 10.33157 -6.4333897 -3.5013325 -10.331105 5.4456077 0.040838756 -1.238153 9.090874 11.511988 -4.959322 10.412325 1.7615588 2.3153975 1.9163498 -4.9249105 -1.328629 -5.1869783 0.52567726 3.1614091 -1.5802021 -4.9043546 9.302051 -3.362947 0.1365945 0.57934886 10.837007 0.734519 -4.217887 -3.2256527 8.15096 -7.144928 -4.377921 4.1105437 -5.8963065 -7.076937 12.767018 8.826718 12.207997 0.1847052 -3.2569194 5.237956 7.521258 -1.5089815 -3.9776335 9.339598 -7.145238 14.63717 -7.056484 -0.38776577 -0.44181168 -1.8081918 2.5755963 -5.3256845 5.475951 0.03505673 4.386165 -8.8495245 -5.1798058 -0.99605906 -10.523395 -13.965974 -1.9306712 15.610935 1.4778081 2.6190338 -9.996184 -2.8893871 6.227442 -6.5206723 -5.1943197 -2.8244903 -3.3722475 13.913574 -9.516971 5.9433966 -2.0077994 8.376076 9.582259 4.7105165 -0.7303531 -11.823089 -4.778603 15.368551 -16.658596 14.796228 3.9665682 -2.0645928 12.681609 11.451925 1.8763584 -14.637046 5.9563403 20.481201 6.6459713 3.8501134 -2.2298145 8.070194 17.735481 -5.081273 -2.0967722 -1.8576858 7.828522 12.882101 -4.1712456 -4.8317285 5.8528357 -14.32028 2.0693612 5.826855 -3.3455477 -23.926426 3.7513056 0.13884267 -4.6032925 14.652068 2.5132334 6.022268 -13.335669 -5.1520944 4.9255743 -9.534143 -5.5795307 0.3583863 -5.1869893 14.330864 5.6164374 -10.283385 -7.271049 -2.6810434 5.875817 7.174384 -1.774798 0.9117148 -8.484514 1.6587889 7.3594522 -1.7075301 5.2383475 4.666388 2.3889751 -8.394642 -4.3123984 8.516104 -9.174007 -11.061102 6.5483685 2.8634095 0.01572746 13.639606 4.2388473 1.7657983 -1.9317782 -4.2652264 1.4637465 9.673142 -1.0448458 -1.0556015 2.7538688 3.471424 -15.016788 7.933596 9.80224 1.9599512 4.3216033 4.5162425 -6.1508265 7.2776737 7.245519 2.6567829 9.336835 1.3090867 -5.367857 5.679457 2.8672445 -3.2697773 1.5897111 -2.7279453 -7.1161547 4.433184 -13.544281 -4.555761 0.3017729 -10.723901 -9.54861 -0.24517816 -3.7804484 2.239581 -4.5284004 2.7335324 6.23486 8.89603 -3.45854 -2.9079614 -0.021897823 5.3850484 -0.7193874 -0.2099038 -6.963211 -3.1288347 -7.8598595 -8.827799 1.0436351 -1.8667259 -6.4757633 3.3965666 1.7777914 -3.7016854 -4.5408154 6.963698 7.6004133 -4.156754 3.9419198 -1.6139604 6.3472424 10.423904 -12.042155 1.0490003 -1.5688483 -9.545677 -1.2311074 -12.6801195 -0.48341325 -14.357142 -4.7412395 2.559236 -1.2385674 2.8060267 3.4233396 2.5365996 -2.4755325 -4.1572475 12.145369 10.038018 -6.1027956 5.315383 5.40161 -0.339479 -6.670591 -15.036015 -10.243612 -7.278909 8.630093 5.7000113 -12.415028 -6.519457 0.31748024 11.040248 3.1037757 -2.6588962 -3.2492597 18.720497 0.65753794 -1.3895893 -12.132728 7.701639 -5.308804 -0.9961723 9.3196945	Cytoglobosin F is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
52952311	5.8848786 21.818697 2.5035284 -8.220344 -1.9979233 -35.79793 -9.14951 4.49325 9.311935 13.778931 11.651355 -18.738724 -16.39313 21.916067 7.7081814 -7.750376 18.439875 -8.558706 -55.619564 22.11738 -20.095808 -31.709274 -25.069439 -16.415997 -25.653728 9.590915 2.4542904 30.769749 -1.0557662 -19.349564 9.433105 -8.394089 0.62048626 23.326519 47.604595 -2.6054685 -8.117402 27.83934 -1.2458371 2.7248774 -26.693518 5.9252996 4.2979426 -3.963631 -13.285135 -9.203342 1.1227392 5.8611164 -1.2048537 42.31978 25.156433 -3.6868527 18.671724 2.6166286 28.284681 1.9859074 -8.826612 15.188856 -10.927548 1.2895956 7.5524735 -23.923914 -3.3513906 29.547377 -5.657257 5.33298 7.8801346 13.078145 8.129745 -17.851381 -4.1023617 6.2133775 -26.796368 11.655184 2.4424105 -14.644513 -36.534348 38.00056 3.5710504 16.907017 -31.04873 -11.633981 -5.531778 18.73074 12.34155 -12.689014 13.7920685 -4.9360437 34.79503 -17.865038 -1.5984474 1.0088831 -0.1383863 7.1572547 -9.229237 -3.2597902 11.504474 2.523447 3.8689852 -5.0882897 19.179304 -11.98315 -31.700567 -0.3081932 15.31007 18.681286 -3.9659019 -10.114007 -2.4191725 18.058187 -16.443659 12.038697 -0.32026854 -4.9521713 32.840603 -20.463741 -4.848084 14.088974 30.158915 24.210062 22.004007 10.475807 -23.83942 -12.41645 22.02657 -57.11227 46.95396 20.504282 -20.482845 22.731773 13.502087 2.1819422 -39.544716 40.747986 52.102066 10.406761 13.78314 -4.1527658 32.09287 33.183876 -15.6261835 -0.2920419 1.7926329 14.261822 42.960056 -23.973763 -20.61222 39.693066 -29.367855 4.870569 14.088454 5.829687 -29.36117 11.568317 -5.9602046 5.016765 36.54791 22.08542 45.007652 -19.358126 -43.7586 6.958291 -22.372353 -11.416971 10.849135 -7.273421 62.55739 31.781948 -28.167223 -1.7803671 13.211906 31.698496 11.751921 4.8155055 -13.406477 -1.2322147 22.939693 27.70675 -19.065529 -12.52846 -13.364465 5.7797256 -31.335463 1.4618652 9.206077 -6.355046 -2.0714743 -10.747192 7.567336 6.3514943 16.259762 23.924917 8.083771 8.79785 1.8515935 7.4457545 10.458195 2.899068 9.0760765 10.713511 1.4909738 -7.681542 14.88096 38.266575 12.615898 -2.9182982 -0.050326332 0.91363406 2.3898287 20.593485 0.88304096 -11.429573 -8.113318 -18.324759 -5.245886 16.005806 -2.1728888 -9.3975315 7.830347 -10.90962 -1.7759378 -5.508008 -10.356438 14.013029 -25.450766 -15.673376 -23.697592 2.4508896 3.207982 13.414615 1.9056084 7.385815 7.5400057 -1.119863 -4.2397814 5.965135 26.492336 -2.5834203 -27.734936 -17.495987 -12.840552 -11.104795 -8.211166 -2.7719781 13.273834 5.171405 10.4994335 -13.174771 -14.445522 -7.397404 18.23972 11.190239 -9.896531 13.652188 9.530874 18.200762 10.470337 -34.081223 -16.474009 0.8394933 -20.427647 -8.253281 -6.055235 -5.4340725 0.4985553 -6.10628 7.6914506 -0.0970387 30.595697 4.6708794 0.63931036 -12.41679 5.8804097 8.716264 33.030266 18.627323 -5.7318273 -12.886676 11.651472 1.7831602 -18.678051 -13.018003 -3.9569716 11.469656 21.546375 -15.217536 -11.385734 -20.048674 30.502104 12.201439 13.889193 -5.1218653 38.661324 -4.205545 6.481258 -39.668224 2.4152975 -13.361251 6.570584 17.40838	Pescaprein XXIV is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from a decanoic acid, a (S)-2-methylbutyric acid, a jalapinolic acid and a trans-cinnamic acid.
70697823	-2.4761546 3.3228736 -1.774925 -2.4023778 -0.5474898 -12.695862 -8.1637125 1.4382845 -0.7584211 4.3693447 14.035673 -11.290962 0.62735087 13.567524 9.781843 -1.2476764 4.5678678 0.040017493 -15.738886 10.095044 -5.3554163 -6.629792 -0.9735304 -9.600405 -3.0038648 -0.3061051 0.05307476 14.696932 -4.2588396 -3.3072696 1.6886201 -3.812564 4.407173 8.847752 4.2690525 4.8806405 0.048397966 5.356751 -0.44375652 -2.8622088 -4.0980587 4.056447 1.0764191 -4.476258 3.1463706 -6.360142 9.351357 -7.489748 -0.78847593 7.3862495 8.334331 -2.565932 6.008116 5.3320117 0.43043178 3.9035745 -8.525785 0.6570499 -4.396208 -2.8157024 -1.5669466 -2.3250034 -5.8355784 5.4711294 -2.3678815 -2.7871954 3.1903272 2.7078943 2.5964115 0.23941308 3.7785592 -0.93959373 -2.2277212 1.3442367 -3.5823407 -6.0063066 -14.388401 14.311454 11.242997 10.488786 0.284171 -5.9931874 -1.1186947 2.1716225 0.7097579 -4.024306 -6.193312 -3.804913 13.143246 -2.9349332 -2.1702104 -4.8147683 -1.1759838 1.555754 -0.29129642 0.49582976 6.1652727 -1.6376048 -5.1057744 -0.122506306 0.4792668 -7.8135524 -10.455913 -1.9651076 5.023502 3.792485 -1.9471817 -10.139157 3.4155712 2.9389427 -7.362228 -1.9797472 -3.830425 -4.2993174 9.925988 -4.098874 0.5361997 3.1352532 3.223479 9.576563 8.004737 -0.33908796 -3.6708107 -4.3868375 11.29808 -12.048109 10.341606 6.475984 -6.5313582 3.0831115 1.7848198 -0.41478866 -10.421529 3.1641083 10.155024 7.144028 3.2179549 -5.068437 6.46557 9.719638 -4.9579186 -0.014474042 -1.9598265 2.391652 12.057907 -9.7315645 -4.523795 2.9698656 -6.2351155 1.5211326 7.1767383 -4.2366724 -11.586107 0.65297145 0.20007691 4.5857863 7.2897544 -0.2610088 4.450447 -7.6901693 -8.539209 0.98688877 -3.039314 -0.9822346 8.157425 -4.306524 12.707906 7.8782797 -7.2752056 -5.0857205 3.451382 5.114775 6.9824185 -1.1189047 0.10254949 -1.548007 7.5302124 6.593525 -4.8533044 1.8036706 3.196112 2.0005565 -11.199842 -3.8751621 4.5384154 -1.356643 -6.6363983 1.9743245 0.43937117 2.0572326 6.5510035 0.47178733 3.682519 2.314936 -4.619379 -0.44906086 8.2869835 -3.440414 1.413798 0.1858039 1.4987483 -7.8901186 5.654056 7.100808 1.4417795 -0.26330316 -1.4569479 -1.6469252 5.82539 4.6731515 -4.179677 4.902049 0.72771204 -3.5558627 6.032451 1.9325179 -0.8061515 0.24601597 -1.6785268 -3.2766004 3.8667908 -7.113242 -10.472725 1.108649 -5.780011 -3.3248537 5.007558 0.54173833 2.262506 -2.4425163 5.139995 12.452608 2.5403304 -1.5655055 -2.8208854 0.33623034 -1.0582138 0.47389987 -5.665067 -3.6207633 -0.296521 -6.9785004 -4.4684916 0.414868 0.621485 -0.5769824 5.9713454 -0.94860846 -4.955056 -0.31629726 1.147913 8.622848 4.661739 1.8517741 -5.541161 -1.1515422 4.4063582 -7.8151393 0.37538016 -5.6667633 -1.2345031 -7.6531076 -4.375249 2.3315573 -8.939281 -1.6595497 -0.29657057 2.9635203 1.3506887 5.5506344 2.1637397 -6.652145 1.8734666 13.581423 12.196982 -3.5436413 5.1839566 5.0904264 3.1141453 -2.0428545 -13.7710495 -5.7768793 -7.543813 9.440108 9.752171 -7.664428 4.936078 -2.6109643 9.392815 2.7973325 4.135898 -0.86816967 10.634512 -3.2895112 2.9239268 -6.744749 0.093525305 -2.7802837 5.6060433 7.9658155	Torvanol A is an organic potassium salt of torvanol A hydrogen sulfate. Isolated from the fruits of Solanum torvum, it exhibits antiviral activity against herpes simplex virus type 1. It has a role as an anti-HSV-1 agent and a plant metabolite. It contains a torvanol A(1-).
86289307	-0.26841292 3.5817454 -1.0009689 -4.9841833 0.67633355 -9.482982 -5.4573827 2.966427 -3.9263172 2.5525064 9.334689 -8.075028 4.0425873 7.1005497 5.952142 -1.2212834 3.8132422 0.48369563 -9.89336 4.528302 -3.6141994 -6.183007 1.5299954 -8.075471 0.6941284 -0.7581214 2.2483778 8.234171 -3.5942488 -3.126278 -1.6268761 -2.443426 3.0770378 3.010412 1.2817546 4.4822497 2.9566963 2.0061736 1.1734763 0.66639805 -1.9286296 0.6841724 0.19691093 -5.9305983 1.3722398 -0.48211753 6.795506 -3.3753986 -0.2676467 4.4798827 6.544141 1.2884896 1.0010079 3.261395 -2.2081985 0.94002646 -7.0142407 -3.1474621 -1.3461778 -0.29908204 -2.719397 -1.1102655 -1.4481297 -0.1621449 -0.76227415 0.73750037 1.1667151 1.2765354 -1.34196 1.9395747 4.3595967 0.33843154 -2.0726774 0.43657508 -3.910618 -4.7198195 -7.4878197 7.7838397 8.177108 7.227828 1.9351705 -4.7131634 -0.7657622 -0.21687275 0.5256155 -2.0845995 -2.254751 -2.0210266 7.745221 -2.827477 -0.9971003 -5.681688 -0.027417935 0.40672785 0.65319836 0.22614472 1.9725236 -0.396617 -8.138704 0.7842734 1.4229417 -6.232999 -6.671481 -2.4557903 3.2304695 1.0745177 -0.770896 -4.0414824 2.728846 -1.6236523 -3.088537 -2.5413308 -3.5002444 -2.2897458 6.607069 -3.5181444 2.0998263 0.60338044 1.5243288 7.0535192 3.858625 -1.7999605 -3.1812754 -3.1878002 7.6907754 -6.3256183 3.6289444 6.850862 -2.4593363 0.93201816 2.641311 -0.25656712 -8.380068 -1.2049073 7.413983 5.208562 -1.8229545 -5.9400096 4.8120117 5.9235277 -1.3931321 0.08461227 -1.9883418 3.8977106 9.202271 -9.092364 -2.268855 1.2692673 -4.7170954 0.48798037 7.2072926 -3.2432454 -12.057862 2.309665 -2.1487412 1.648387 3.829473 0.6612183 0.1014204 -7.0617776 -2.6444662 0.21702962 0.5736741 -2.679775 8.275578 -2.5245678 9.212989 4.55817 -2.9570904 -4.8641386 -1.0508538 2.8652625 6.0658436 -0.95482403 1.270203 -1.4114845 5.0773683 0.12451718 -3.6879554 2.1481097 5.8616743 -2.985067 -9.463382 -3.2897618 2.4244092 -1.8247658 -7.198255 1.6554298 -2.2353442 1.8526973 6.2228293 0.077447824 1.2336469 0.48316315 -5.664836 0.23200488 6.8244576 -2.6313734 -0.48622692 -1.2953596 1.1689023 -7.9291067 2.0499678 2.5870342 -1.3864917 -1.8054926 0.68291175 -3.0040095 6.6190653 1.7800155 -1.11727 6.2841825 2.3215485 -1.2098455 4.8369203 -0.028395418 -1.4783996 1.5144532 -0.045672983 -2.9963903 1.806686 -4.8460603 -7.5161943 -1.0044748 -5.895153 1.339193 5.1809626 -1.6990831 0.6611208 -3.5164847 3.824294 9.177784 2.4207432 -2.3863397 -3.615868 -1.3421276 -3.8109977 0.055598125 0.18452147 -3.0782514 0.44466868 -3.6947687 -2.9743073 -0.17218101 1.8526626 -1.3301835 0.82897466 0.71613896 -2.5351596 2.880823 1.588436 6.532506 1.3792 0.97553945 -4.156407 -2.015559 3.512282 -3.8182204 0.50101703 -6.058954 0.54325354 -5.987419 -5.4267745 2.1999488 -7.38894 0.8205543 1.0618781 1.6224763 0.868356 3.0056934 2.2586455 -2.2383187 0.8922285 9.891115 5.406809 -1.9925904 3.9796245 6.2807903 1.7553037 -0.3262386 -7.95217 -3.9455392 -3.597451 5.8119936 4.259965 -3.83071 4.1607494 -0.1403543 4.907196 2.3465114 1.3071673 1.4577829 3.707726 -1.3437421 1.6520866 -4.1178923 3.327755 -1.4615953 3.0887413 3.458367	2',4,4',6'-tetrahydroxychalcone(1-) is a phenolate anion that is the conjugate base of 2',4,4',6'-tetrahydroxychalcone, obtained by deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It has a role as an anti-allergic agent, an anti-inflammatory agent and a metabolite. It is a phenolate anion, a 2',4,4',6'-tetrahydroxychalcone and a 2-acyl-4-prenylphloroglucinol(1-).
68316	0.052011043 1.9995512 -0.47984865 -3.1121938 -0.781829 -2.3107812 -3.6812923 1.9813312 -1.8394799 3.5318635 2.4259648 -2.316761 1.3196832 2.658189 2.3579278 -2.2926955 2.1696243 0.1817622 -4.7200603 -1.0065067 -0.4832757 -2.9207413 -2.3077514 -3.8415878 -1.0955961 -0.5966684 0.7698426 5.8249516 -1.6638011 -2.5239959 -0.43400392 0.0631669 0.6686406 0.652986 2.6080797 2.0942056 1.1558684 2.0757265 -0.21693891 -0.8639322 1.105826 0.25154185 1.8496583 -3.348016 -1.0614306 -1.5303192 2.0241334 -1.4215618 -0.4629186 3.056025 3.5062199 -0.49058753 3.2640238 2.4706542 0.60177994 -0.1914117 -1.9524691 -2.6212735 -1.4707634 -1.3953004 1.5124984 -2.2717924 -0.35816264 3.941022 -0.5812028 1.5853788 0.9640188 -1.2085638 2.3263555 0.4317553 0.41718444 0.8407402 -2.748887 1.4056481 -1.1327884 -0.20506129 -2.673549 3.4011455 1.9041405 0.2574883 -0.97716963 -0.8348327 0.5594955 0.6502792 0.43558452 -0.0546042 1.2104007 -1.6913445 3.1291373 -1.0073315 -1.0156147 -1.1380534 2.3342185 -0.055125628 0.22275469 -0.15141763 1.4193716 0.88470197 0.031388804 -1.2525927 -0.25132206 -2.187707 -2.9678235 -1.9442837 0.94857776 2.2619197 0.5007792 -2.4869256 2.4045985 0.28720015 -1.747331 -0.24393907 -4.538136 -1.9097682 1.8695058 -3.0748916 0.49888355 0.9542724 1.6167955 4.920039 2.4486213 0.21325414 1.4629048 0.43126103 2.7454455 -5.9859824 2.7918553 3.4780262 -0.22668299 2.7131288 2.4918916 0.48087546 -3.4016097 2.8615947 4.036832 0.33903047 -1.0352982 -0.071749635 4.7085257 4.051065 -2.723089 -0.47541296 -0.4675159 2.4696033 3.8540747 -7.340755 -0.32250214 1.0125543 -6.0063944 0.7550258 0.8268994 -1.4192781 -6.0221066 1.7790844 1.2673812 -0.60567003 1.9117615 2.9111035 4.122274 -3.8143353 -3.5366538 1.2519162 -0.3911 -3.877051 1.5900478 0.3896325 3.0021172 3.1270845 -3.126391 -0.30156332 1.3059171 2.8902588 1.6225243 0.83961946 -1.3704332 -2.275483 3.8414676 2.961903 -3.2468662 -1.1754708 1.8740457 -0.14343697 -4.632893 -1.0168022 2.2893412 0.9886519 -2.5021489 0.702928 -0.0692561 -0.004820495 2.2002456 1.2982311 0.76658636 -0.71951425 0.17445496 -0.4505728 3.378264 0.70479554 0.71841574 1.1741408 -1.0126429 -2.2214935 0.7346077 2.7600617 -0.587456 -0.2816013 0.7634709 -1.1903578 1.9659132 1.1739051 -1.9552327 2.1441188 0.7389395 -3.5899003 1.8048424 0.20786853 0.06294236 0.3533819 0.86531687 -1.2837715 0.6235549 -1.0855141 -3.1784308 0.22051542 -3.5103636 1.7299156 1.717387 -0.076967366 0.07873878 -0.19610555 0.6679327 2.6383426 0.6940618 -1.9691393 -0.27979845 0.23265497 -0.4347177 -0.409289 -0.84780484 -2.7486017 0.20053574 0.1617072 -1.5330201 -0.13277914 -0.52886343 0.03959769 0.7728777 0.24740562 -2.5023453 1.8196212 1.2294704 1.4623456 0.54765135 -0.27781993 -0.7354175 -0.58417153 1.626764 -2.604091 -0.89849913 -2.4186969 -1.3913623 -2.5597053 -1.8248127 1.8105409 -2.56933 1.6122861 -0.9262314 1.4655553 0.8779968 1.8697727 -1.2260959 -1.6933856 0.22285588 2.9228022 3.0777843 -0.3309781 0.031901896 2.535716 1.3833526 0.6853136 -5.820206 0.53757876 -2.7106004 1.687701 2.6628873 -1.8003088 0.82622087 -0.6932702 5.171018 1.881733 2.2006009 1.5920186 3.7849998 0.7384675 -0.021995 -3.530192 1.1883422 0.14441997 -0.19570303 2.8239858	Perillene is a monoterpenoid that is furan in which the hydrogen at position 3 is replaced by a 4-methylpent-3-en-1-yl group. A defensive allomone of thrips that has a flowery, citrus-like flavour. It has a role as a semiochemical, a metabolite and a fragrance. It is a member of furans and a monoterpenoid.
6022	2.352311 13.27996 0.9671184 -0.44588545 4.9334474 -16.884075 -3.071863 8.725297 9.032403 6.038331 6.0779195 -10.27957 -4.5443044 11.186926 4.9983177 -1.9040207 3.629603 -1.8919482 -20.937778 8.802359 -9.374423 -8.441147 -14.192193 -3.3248577 -9.633611 1.2718011 -3.1056097 7.208558 0.06535146 -7.4065027 1.9168292 3.4583604 3.7258267 4.590019 13.274146 0.4785598 1.9331082 8.126376 2.9777768 -5.2339187 -8.087948 3.44178 -3.796482 -3.637754 -8.584409 0.2644685 3.8569708 0.65531814 0.84685606 5.5363855 9.860234 -3.324113 6.0011683 5.402696 9.612209 -3.0843542 -2.0423386 -1.8176966 -6.767745 -7.066244 1.6179991 -5.101185 5.5183506 6.2643623 -5.072145 0.13462837 1.0650502 1.5963815 2.3461888 1.9723715 0.55317163 2.4866827 -11.000121 3.598917 -0.011609755 1.611467 -10.626034 8.87746 2.3072128 3.509732 -1.7202948 -5.217174 0.54385173 4.1575775 -1.8006122 0.41007045 10.307802 2.020305 7.1052527 -7.636087 -2.825349 -4.046044 3.4168785 -1.9151169 -3.8549845 -0.9325568 8.051514 -1.3906354 2.3295627 -1.6794912 5.0513372 2.6895938 -10.132835 0.011302013 3.5269713 -1.678055 4.4410524 0.04771758 3.9788942 9.215519 -8.180976 -0.46704245 -2.1730695 -3.1492853 12.354681 -3.3047657 -0.7826485 0.7732581 11.087089 6.173763 10.380152 -0.7347608 -18.620686 0.7224093 7.497367 -10.341498 17.658918 7.2323446 -3.7510881 9.738987 3.1253073 3.8352666 -10.861805 11.299534 19.429962 1.9376044 7.371631 -1.8225186 13.245653 11.364393 1.1858201 -2.1471884 3.1552281 7.5041413 15.269288 -7.8021016 -4.525303 16.038465 -14.446637 2.422042 11.825514 0.66004086 -16.776325 0.28298113 -3.2875175 4.3958426 13.697132 10.871506 12.106523 -6.218826 -5.125908 -0.37942222 -14.541222 -3.0566888 3.0859375 -8.531854 22.052109 4.3996463 -5.047777 -2.8055043 4.875705 2.398074 10.808557 -6.325446 1.1348972 -2.1456678 8.767765 0.9869807 5.3038588 3.4358795 -3.8983095 -0.56995475 -1.9452977 -4.565888 9.233353 -1.8616214 1.3143796 -4.472905 -0.4826035 -5.464572 11.175559 2.7845376 1.5481039 -1.4627908 -3.761007 4.439528 -0.8758812 -5.203306 -3.2743292 -1.8062394 -1.0817022 -5.1262183 7.912234 9.240995 4.7095103 3.6329153 0.30911872 -4.8537135 7.140323 8.696823 3.0944662 3.4517667 -1.6796048 6.591833 -1.5595231 8.149908 1.8080227 6.9619937 5.0275764 -3.208367 -3.0369153 -13.700683 -3.7498226 3.9027874 -5.231006 -8.711294 -3.2664738 -3.185427 3.6010528 -4.468246 -0.93156683 6.5396366 -0.36460412 0.70396405 -2.9414325 0.41315293 9.14439 -2.0501196 -2.9865932 -4.2177815 0.7974932 -4.8864594 -4.051575 -1.049934 7.2175884 -0.7715068 -0.40017685 -5.4132314 -0.09231916 -3.9689357 5.1352534 4.668025 3.4781303 0.7667849 1.6143242 7.9803567 -2.1343298 -14.109787 -4.6655025 -1.2722057 -5.203501 -3.190503 -0.32812738 2.628829 1.7163699 -3.5791297 2.8875957 1.5408067 0.314075 -0.31765357 0.9097477 5.2526255 5.875694 -4.642279 14.500065 4.458313 1.7414148 -8.2361 -0.5092219 3.3981552 4.4082375 -6.3547025 -2.728207 -0.4071007 3.9523914 -10.44151 -0.3223483 -6.1656213 3.3332477 -4.3871737 3.9911084 -3.568844 7.874038 -4.6353464 1.5105691 -7.0853605 -3.7205102 2.9655862 1.7296585 3.5844424	ADP is a purine ribonucleoside 5'-diphosphate having adenine as the nucleobase. It has a role as a human metabolite and a fundamental metabolite. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of an ADP(3-) and an ADP(2-).
5319730	-1.7668637 3.880183 1.2196633 -0.22889796 -0.44327337 -9.263695 0.8724005 -2.2346058 5.627277 1.3088174 -0.86695427 -2.8844402 -4.8196754 5.8906083 2.3846407 0.63122505 3.2053883 -3.9946706 -11.50855 5.589843 -2.306678 -6.861501 -3.182955 -1.5683271 -5.1176586 1.6134009 1.0396645 2.8666716 1.7095176 -2.3171568 0.9640962 -0.29133287 1.8416657 4.965624 8.580981 -0.068600476 -1.9595739 3.7205412 1.1452074 0.34168044 -5.211509 1.5747356 -1.6237056 -0.10199362 -1.2463135 -0.3880834 -0.133412 2.462902 -0.46388257 9.843169 3.2846787 -1.3179749 4.300631 -0.62844056 6.901679 1.0290852 -2.211817 4.5210543 -1.8560511 -1.1563067 2.647107 -3.9634998 0.5768808 3.0193622 -3.2282069 -0.7235701 1.3542064 2.907095 -1.4881554 -3.8843825 -0.014355317 2.0979517 -3.8872805 1.7234832 0.84253377 -2.9216979 -6.9807673 5.5494566 -0.35565343 1.4420903 -3.5277371 -4.3039074 -2.4090564 1.5483906 1.7391664 -0.98067003 3.783262 -0.17549567 3.5841413 -1.2551787 -0.6265694 -1.1867044 0.00038179755 1.4819794 0.48933756 -0.8640027 4.1062803 2.465903 0.4329214 -2.4924135 3.902817 -0.81421757 -6.2316737 -0.328021 5.1801963 1.8070571 -0.060658056 0.8125817 0.55210745 1.0694026 -3.542927 2.270839 1.9925966 -1.0159435 6.3426147 -4.68296 -0.8026667 3.1987133 4.597929 2.5884085 3.8938549 0.7253538 -4.904648 -1.712346 1.5653393 -7.9457965 6.395476 3.128227 -7.0458984 4.176658 -0.35538644 2.5230815 -4.8495636 5.581989 9.80613 1.9752357 2.6641064 -1.9616203 6.5756574 6.105055 -3.5012662 0.78180504 1.3055533 0.019928008 9.13893 -2.4181204 -4.1303196 5.7283382 -5.26629 1.1334759 4.5741134 1.598238 -4.831745 2.3691845 0.0153886005 2.6701438 8.70324 3.1111276 8.196179 -2.894423 -8.031574 1.3276613 -2.6244721 0.14546713 2.2360075 -1.4630868 12.614021 3.2479475 -4.9572334 -0.5055028 4.4686747 5.6502767 3.3839407 0.09420075 -0.341213 1.0608418 3.820394 5.3537087 -1.5285207 0.45082885 -4.9183173 0.4121535 -4.4051514 -0.22152974 0.38298774 -3.0780642 2.076599 -3.3527484 0.84493995 -0.6007517 2.8826485 2.2460668 1.8289452 2.0879405 0.9393043 3.4607203 1.1879575 0.44329232 0.8355076 0.3847813 1.632516 0.1728428 2.555441 5.181968 2.0433767 0.39861944 -0.8129349 1.199055 1.3672158 4.1462884 1.212476 -0.16507629 -3.6299374 -1.0630101 -2.3357658 3.0648406 -1.4250811 1.486674 2.3691761 -3.3568528 -0.18227229 -2.2545102 0.35166073 4.2852325 -0.67864954 -5.2192974 -3.64091 1.0155237 2.777721 0.5151584 1.6668875 1.0343478 0.78288615 1.6944954 -1.4835541 0.4751913 4.4228225 -0.18963477 -4.70186 -2.3062766 -2.9377484 -0.91287565 -1.3004984 0.077359095 3.7617812 1.0617126 -0.20161459 -2.684497 -0.64341825 -2.1944215 0.8810932 0.8470912 -2.9648404 3.6210318 3.9236465 4.5901346 -0.68603456 -6.052485 -2.4890974 2.8915775 -4.1215253 -1.5673952 0.4378517 0.7223742 0.79594743 -0.72049785 3.1111724 1.5261966 3.2234535 -0.2996648 0.17344077 -0.14276624 -0.17170195 0.6697193 6.342412 5.8999267 -0.37346303 -2.8324544 3.3798082 2.231077 0.24472395 -1.7824417 -0.13692537 0.048695415 4.3443284 -3.6510065 -2.0989795 -2.4024785 3.8251495 1.5308237 0.73179436 -2.9576538 8.450439 -1.000411 0.5901179 -6.4944797 -0.97659594 -2.3196428 4.0623574 1.7499847	1D-5-O-methyl-chiro-inositol is a cyclitol ether formed by etherification of the 5-hydroxy group of 1D-chiro-inositol. It has a role as a plant metabolite. It derives from a 1D-chiro-inositol.
23615214	6.211221 10.167352 1.4736598 -7.220076 -2.6575646 -7.3067446 -6.7822785 4.260908 -9.313474 6.7462234 10.360666 -7.12733 4.1869087 3.0733495 1.5043076 -5.580857 4.5765624 4.2489223 -13.72933 4.1161113 -4.9854302 -5.991831 -1.9268774 -9.913898 -6.6297746 5.4440956 6.579442 11.572055 -5.972665 -7.4329348 -1.2782685 -4.950522 -3.8884761 5.7580323 13.1309595 7.3709316 0.20119244 6.1872416 -1.2309031 5.5362754 0.971264 -6.415433 0.13003407 0.4573055 -7.950256 4.268384 -1.1760844 1.327191 -2.9146996 1.8490801 7.721761 5.518313 5.2055936 5.6204805 1.0377601 -4.108024 -1.1588848 0.7865042 1.6995635 -4.9693465 0.9414474 -8.288293 -0.29423937 8.900876 2.922383 0.71141374 3.240725 -1.0030707 4.500396 -8.0477705 6.241485 -0.09111507 -7.0073566 0.7748221 -3.2159548 2.631803 -5.562434 6.6412406 2.8678982 4.0032086 -4.972419 -0.0029970556 2.1104586 9.161458 1.3711171 -2.8635957 -2.509713 -0.24801408 9.6628275 -4.48651 3.2777917 2.8737178 6.0015287 -1.85903 -1.4733806 2.9336042 -1.2770461 0.18276283 -0.8473943 2.99883 5.405152 0.30954605 -6.2024136 -3.5506012 -5.1826057 5.617049 -3.2509816 2.5912414 3.4620452 5.531968 -5.8378124 -0.7526681 -10.855406 -4.6027756 -0.43498296 -0.1203935 -6.640069 6.543124 5.8455997 9.784399 12.184735 -0.10407011 1.8246266 2.0559552 6.4595304 -15.065446 8.538787 11.316587 -4.47553 6.203757 9.890555 -4.389537 -4.403973 2.0070837 7.4808607 -6.417239 1.8377864 -0.03971316 12.674449 1.9184899 -2.0610647 0.99249053 2.9742832 6.4766846 8.5712185 -14.123035 -3.31332 6.995648 -5.6983933 -1.3801321 -1.949878 -2.3097763 -9.933283 3.6230004 0.39662874 -1.7270733 -0.061603427 8.940607 12.193722 -1.3856328 -10.204327 7.7496986 0.7158363 -5.882827 8.245246 -0.27671614 3.7207386 8.592834 -2.6542513 5.0930243 -1.5610437 10.73966 -1.7643628 2.371362 -3.3853395 2.9486806 11.90226 4.3877363 -5.360637 -7.7306094 3.3318603 1.8569194 -8.851376 -0.3885061 5.800863 3.5526998 -5.3076086 -1.6853292 3.8774338 7.278824 3.7407897 12.018421 0.7514981 -3.7709599 3.4211814 5.867385 6.514702 2.8411357 5.68573 1.1817216 1.2280891 1.9661222 1.3287326 -0.20788762 2.8119402 -4.2281566 1.3216372 -5.2746243 5.417918 -1.958047 -0.84656054 2.358095 6.4333887 -7.031485 3.7673502 -3.5543504 -0.5775913 -6.289847 5.63537 -3.3791084 -2.0768964 7.241661 -3.9112668 4.270235 -14.114451 3.2584155 -6.974327 0.5229689 -3.9185627 6.319802 2.9085765 2.335951 0.59444636 -3.973206 4.5718017 -3.889738 5.868315 -4.6382847 -5.911993 -8.115684 -3.4362278 -2.0542543 1.9627814 -5.7606797 2.8521683 5.7625856 -3.9479697 -0.20511992 -4.7516065 8.060919 7.721925 2.3204787 0.44112813 3.5371244 1.8526738 -5.8775153 9.607339 -1.3080024 -7.9511476 -4.6424646 5.678344 -5.6534605 -3.1693068 -4.234786 2.4941132 4.9981556 8.58761 -2.6620615 8.077809 -2.5292544 -3.3826447 -2.4113054 0.5571278 2.0027232 1.2369949 10.407978 0.4223624 2.4750834 5.6373873 -4.2977705 -7.8826613 5.654782 -4.1687517 2.6671166 8.2865505 5.146316 0.22234735 -1.5525056 7.604371 6.544606 7.0377274 3.1407766 4.6783586 -2.4096506 0.5379895 -2.4935699 0.46578038 2.727637 3.8708236 1.9878939	Leukotriene B4(1-) is the leukotriene anion that is the conjugate base of leukotriene B4 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a hydroxy monocarboxylic acid anion and a leukotriene anion. It is a conjugate base of a leukotriene B4.
69331086	6.988018 4.207931 -1.5200558 -3.510303 -6.71019 -7.668998 -5.9579697 0.045935005 1.5150331 11.725316 6.7885227 -7.038466 -1.022994 12.582851 2.9941742 1.4302347 12.221993 -3.4567566 -10.5865345 6.437219 -10.293311 -10.172615 -9.200421 -4.630603 -11.997334 3.1599917 2.8938277 19.65304 -2.7791576 -6.5226574 1.2867347 3.1342585 -1.1916668 8.48134 12.550224 1.8355644 -0.56607234 4.050023 -8.600922 2.4406075 -5.28945 0.9848126 12.143689 -1.3399826 -2.0593264 -3.7537487 5.652503 -2.0869105 -2.6546705 7.651657 6.42203 -3.6464849 7.920965 -2.313225 4.160614 8.761299 2.7395713 7.0035605 -0.6435936 -1.4820547 8.181794 -11.40515 -1.3545336 13.119952 -3.3282976 -3.808888 3.8962715 4.183656 2.6358924 -3.4958467 -5.204426 5.056731 -7.2606254 0.94791925 4.798631 -5.1883316 -3.2500556 9.41664 4.6648993 4.068538 -4.186803 -0.4568135 0.50561714 8.884524 4.062827 -9.2356415 7.5653486 -3.526368 15.329091 -5.224962 3.815347 -3.6223304 -2.0878892 2.8314497 -1.7246208 7.8145204 -1.6444138 3.1356986 -3.9601014 0.3201215 1.363258 -7.7941046 -8.188213 -0.103045076 5.611419 4.038659 -10.999001 -4.0245237 -4.3840337 9.938837 -10.964401 0.1938251 2.1820173 -1.5848745 5.444336 -6.1146255 -1.8507401 0.11193536 6.6917515 9.2097 4.2026167 4.25182 -3.6086369 -2.1791754 6.032329 -12.185164 10.48813 7.326038 -6.6822853 10.904176 5.879653 1.1652523 -10.7848 1.344257 8.5357685 1.2634106 4.7778864 5.866631 10.669009 6.1520257 -10.0218725 0.6689629 2.1844654 7.151658 2.7092924 -10.154739 -6.617073 5.8791027 -6.6725206 2.2201436 -4.0931764 -5.2861524 -8.712067 5.3779006 5.0113792 -2.213106 5.2913365 6.5285954 7.9100075 -3.1597924 -6.6435127 3.0574026 -7.7656665 -6.8019876 -13.047239 -1.0686729 9.572609 2.9293346 -4.747695 -3.2322192 -0.40863895 7.2065945 0.56200796 1.9699805 -2.6639502 -4.626557 2.7297266 12.643276 -4.91896 0.7728076 -0.71350634 5.533455 -7.950814 0.119218014 6.6630974 0.45148873 -0.86742365 -0.0013135374 3.9044268 5.1529756 7.434115 8.499532 5.8804264 -7.8186655 4.3955526 4.8598485 6.795928 -0.7857996 2.8164902 4.1497 4.3422017 -0.08949214 8.595639 7.498809 4.2192745 6.15241 1.964318 -1.6298565 3.1194289 5.293978 2.765216 -1.8539727 -7.0246615 -5.4600616 1.0209991 4.995119 0.4455529 -2.7912166 0.52223736 0.42308906 6.116678 -7.118934 -3.6299326 0.8240757 -1.8968508 -9.0927105 -5.3028703 2.838695 -0.22951895 7.720024 0.114854604 -0.12996523 5.2754965 -1.248249 3.8938823 2.3120084 5.1066084 1.0214505 -0.10449755 -10.45602 -6.153834 -0.34762776 -2.1577525 0.762684 -3.2477756 2.1990745 -2.0602944 4.124546 -3.372063 -5.280134 4.1523094 4.4329576 -0.82053167 5.566025 -1.5400326 7.319744 6.0486217 -4.8738256 0.67958874 4.846222 -6.6310134 3.7758214 -5.6454372 -0.7952194 -4.972675 -3.6298792 4.026562 -3.1444273 7.065621 -1.7343712 -1.7462213 -2.9132342 -5.721852 6.8670764 10.445915 -2.230981 -3.1785517 -1.6754571 -1.6432229 -7.27205 -11.637497 -2.5801742 -1.8640425 1.2833554 3.3841958 -9.047121 -13.839928 -2.405167 12.222553 6.119397 4.584381 -0.15401989 15.627612 -2.9661973 -5.7991357 -14.772376 0.7421479 -0.17891255 3.1988156 4.776612	(24S,25)-dihydroxycholesterol is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 25. It has a role as a human metabolite. It is an oxysterol, a 3beta-sterol, a 25-hydroxy steroid, a 24-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
19212	4.732943 5.5686555 -0.6841732 -2.4902763 -8.502299 -7.4374456 -4.446274 0.92012846 2.5376446 11.989337 7.5921135 -8.987676 -2.9153461 14.032798 3.613673 2.0287116 13.784444 -3.2752194 -15.285087 5.6684604 -8.649876 -15.121038 -8.220201 -4.0670476 -11.138645 3.0061848 2.4602046 18.987679 -1.8312695 -8.033243 1.3717483 -0.06890727 -1.2219146 9.970351 13.55184 3.0718327 -0.89489377 5.601184 -8.371005 2.4907696 -7.1096168 1.8404115 12.405303 -3.2144713 -4.238227 -0.90742546 3.880894 0.057011545 -2.647587 7.858766 7.7313023 -5.437527 7.5919366 0.19521208 3.811462 8.994098 1.6646451 7.3303185 -1.411661 -3.3753214 8.082274 -10.738875 -0.62964094 15.809572 -3.561862 -5.4202228 5.918513 5.254612 1.8563247 -5.119264 -4.962148 3.9142094 -10.744671 2.445501 5.075598 -3.3998103 -4.208285 13.263135 5.5774617 4.378331 -4.5025454 -1.8758068 1.1962763 8.486464 3.8791587 -7.877227 7.305245 -3.440585 14.925512 -4.331174 3.4039617 -3.1366189 -0.82394993 1.507301 -1.8390701 8.558669 1.8201267 4.93893 -4.3875413 -2.6747313 1.6590395 -6.0834036 -7.682257 -0.67303205 7.467552 4.255786 -9.437078 -2.6278744 -2.6008186 10.2063465 -11.573675 0.12420961 -0.14057824 -3.447872 7.2200556 -5.237023 -3.1112204 0.283679 7.258778 9.377418 3.874744 3.6467104 -6.555428 -2.2219412 5.7379985 -12.569083 10.192463 7.935332 -7.063393 9.236553 4.5011554 1.5755277 -12.388695 1.9379416 11.43629 3.0493436 4.125578 4.021142 11.838149 7.916721 -9.141304 -0.34564692 0.7217804 6.2326927 6.5190196 -10.264175 -8.115446 6.424536 -6.422576 0.719383 -2.1469772 -3.468352 -13.111237 6.1376553 4.1744637 -0.8213677 7.047561 6.86347 10.069421 -4.8203297 -6.245616 3.8087728 -7.570059 -5.3296404 -10.836344 -0.15528667 13.764938 4.8890376 -7.945101 -3.9990046 2.6399837 9.8232975 1.4109113 -0.0021778047 -2.1154938 -4.3841853 5.570162 11.642905 -4.7493987 1.6048489 -1.9996067 1.9541272 -10.714295 0.51910454 6.11918 -0.43200436 -3.8502917 1.5816811 3.0448031 2.939109 7.1701016 7.836452 5.0637455 -7.0520887 6.162259 5.8656325 7.2400556 -0.9043683 1.6734223 4.6033278 2.5321414 1.1488644 6.2663374 7.7512965 3.7953544 5.2606544 3.7145867 -3.7955728 4.188649 4.900431 5.797183 0.47229055 -6.791513 -4.901576 1.726187 4.048377 -0.9854484 -1.2998934 1.8228374 1.0510423 4.2051334 -6.4141955 -3.597726 2.1877615 -4.4989147 -10.151462 -4.76464 3.8949473 1.2347445 4.6914096 1.8796775 1.9365548 4.621529 -1.6516677 2.867606 1.6388954 5.559634 -0.36141056 -2.8869684 -12.432674 -7.0294003 0.9720191 -3.6606302 1.6842654 -1.0516732 0.66736007 -2.2445753 3.3081074 -5.257391 -5.378033 5.776072 3.9040601 -2.2721765 5.548885 -0.6945138 5.9914517 4.0512643 -5.0189195 0.0017502904 3.7416806 -6.389162 1.2265905 -5.6315484 0.30755174 -2.5839462 -2.8925595 6.5431466 -2.3264687 7.225814 -1.7673463 1.5959781 -2.2438316 -5.2326922 7.165785 11.407768 1.175307 -3.8421154 0.78574926 -0.38685012 -5.74036 -11.89492 -2.5351458 -2.1915126 1.2909471 3.7993407 -8.0951395 -12.744734 -1.4578835 12.242426 6.399914 5.4155664 -2.0186272 18.740303 -0.7129833 -5.519537 -16.85982 1.7770301 0.04956788 4.0190406 7.0403595	Ecdysone is a 6-oxo steroid that is 5beta-cholest-7-en-6-one substituted by hydroxy groups at positions 2, 3, 14, 22 and 25 respectively (the 2beta, 3beta, 22R stereoisomer). It is a steroid prohormone of the major insect moulting hormone 20-hydroxyecdysone. It has a role as a prohormone. It is a 2beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 25-hydroxy steroid, a 6-oxo steroid, a 3beta-sterol and an ecdysteroid. It derives from a hydride of a 5beta-cholestane.
16048556	0.951643 6.2167563 -1.9673585 -2.789736 -0.9557337 -2.8075855 -5.3675127 1.4453361 -5.765812 4.9704432 5.724193 -4.351373 -0.0679239 4.207859 2.343314 -0.21673316 4.011963 0.15624055 -7.248999 3.7786334 -3.5041413 -1.5631361 -3.062635 -3.8748872 -2.7115195 1.2823173 -0.7575463 7.5552483 -0.22415644 -7.067257 1.5853307 -0.55810463 -2.1688213 4.708523 5.3466105 0.28948513 -0.48144215 6.467517 -1.6840994 0.014450662 -5.127228 2.0823646 5.3865633 -3.479784 -2.5065422 -0.78481495 3.0388062 -3.0902236 -2.2003782 2.8951297 5.4760685 -2.8818696 0.84379154 -1.0691948 -0.6301518 1.8718827 0.0067175776 0.50902915 -3.576525 -0.5462894 -1.4154238 -1.652232 0.70320284 9.003206 -1.6745379 2.3171005 -0.86492133 -1.2954675 0.18591386 0.39293462 -2.5936856 2.9451988 -3.6580482 1.6625391 -0.34250364 -0.6659825 -0.7390692 7.655725 3.9888103 6.1919894 -2.9502072 -1.4398376 -0.27105838 3.6715453 1.117706 -3.8890579 3.356132 -1.0609096 10.35801 -1.4594638 0.60891205 -2.8549874 -3.5158134 2.6298347 -1.6348319 3.6959777 -2.81412 -1.1838704 -2.0902932 0.59932435 -0.2732655 -5.020424 -3.3476572 -1.1534685 1.3104981 2.6161833 -1.978485 -5.414448 -2.545849 3.7882934 -3.9354687 -1.9757947 -4.0670967 -2.184756 6.52668 -2.9279897 1.5874606 2.587005 -1.0805764 5.0796742 0.46751684 2.2554224 -4.741463 -0.4656513 5.777906 -8.865034 6.586218 5.024839 1.4328315 3.5939567 5.576402 -0.098845884 -10.273433 4.9587865 5.711767 3.0270038 -0.35510623 -2.4714665 3.6886568 1.5387053 -4.570437 0.94791013 0.047346942 2.49151 4.7953897 -5.906552 -1.6904892 3.5137117 -3.718093 2.66083 2.8668544 -3.3311126 -7.527602 3.6259654 -0.858891 -0.91094923 3.1852524 0.9165695 4.075609 -5.8670645 -2.75269 -0.5255166 -7.031413 -2.8051734 -1.0512729 -2.4894576 10.598409 6.0232525 -2.6288292 -0.33958617 0.12002254 1.4624763 3.559553 1.8142936 1.1883552 -3.9533918 3.7446446 3.200297 -9.595423 -2.5470793 3.335858 -0.016668452 -7.3156404 0.9720457 4.5736856 0.50107336 -4.2806296 3.9856253 -2.8538191 0.7482346 6.5659256 2.7405024 1.9877394 -2.744797 -1.3191862 -2.3803346 4.6788917 0.2144108 -0.21652575 3.0091748 2.049083 -3.87752 2.426305 3.6813662 3.8772624 0.13788764 2.5421941 0.7544538 1.8288407 4.9488015 0.0016013533 1.3923879 1.1603589 -2.1672966 4.7931557 1.9120331 -2.245207 0.9156563 0.9609072 1.4888597 2.4891956 -4.3971925 -3.8726807 -2.404195 -6.589197 -2.6192992 1.2019 0.274499 -0.6565945 1.5223955 1.1951936 4.0271993 0.4344761 -1.325652 -0.08381347 4.277161 -2.1327176 -0.42229784 -1.3467103 -3.5525384 -1.1310256 -1.8087742 -2.6586943 0.017120792 -3.870808 -2.3426044 0.8578249 1.5683657 -4.998169 0.95298 3.3715668 3.0286865 3.6487012 1.8209862 -2.406016 1.3487039 3.0818038 -5.031806 1.833132 -3.0423996 -2.2880023 0.48649004 -3.8751757 -0.36403698 -1.9543324 -1.0746675 -0.4130497 -1.0681282 3.4366307 3.4372165 -0.09598231 -2.2978497 0.27621692 6.899467 9.41006 -3.7499893 -2.4417565 0.61380404 -1.24966 -4.311825 -8.8877325 -6.9402976 -5.118767 4.122899 2.3152883 -2.6266015 2.6002474 -2.4776387 4.5926976 2.1754467 2.4589844 -0.08472653 6.8865175 -0.95933783 0.23032224 -8.325526 1.3445826 1.0416348 2.4446006 4.0800896	(S)-cyclopentolate hydrochloride is the hydrochloride salt of (S)-cyclopentolate. It is a cyclopentolate hydrochloride and a hydrochloride. It contains a (S)-cyclopentolate. It is an enantiomer of a (R)-cyclopentolate hydrochloride.
12838303	5.8401046 4.239485 -2.4630866 -2.247191 -3.9929721 -5.726402 -5.8732696 -1.4979439 2.072417 8.644946 5.882621 -4.8264446 -1.1814607 9.265382 2.2589736 0.9562495 9.798181 -2.6620798 -7.545544 6.767172 -5.7957983 -8.254078 -9.083507 -0.7280705 -8.272282 1.9416645 0.73429835 14.072274 0.13533178 -5.2568855 0.96287626 2.8753006 -1.5165906 4.338542 9.753713 -0.20111027 -1.1083038 4.3790755 -3.2629035 0.8054984 -5.454647 3.6597722 10.92864 -0.18643184 0.8781644 -3.009885 2.94998 -3.091936 -3.1468146 5.411633 5.842626 -4.8609724 4.7378087 -1.7502648 3.631752 6.47793 0.11410341 5.89058 -1.7494768 1.0968626 6.2940373 -5.9801226 -3.3381605 8.890421 -4.4159994 -0.8011973 1.7967455 4.2392964 2.6089706 -3.0347698 -4.0935874 2.3502765 -4.7560916 -1.0514907 4.9356074 -6.829647 -2.723483 8.109348 4.2472405 3.9755228 -3.6835878 -2.457475 -0.8425683 7.3242345 3.1802547 -7.409236 5.247455 -4.0794716 11.366047 -4.770951 4.6525807 -1.2693231 -3.4364293 3.8514879 -2.6415486 4.4936724 -1.1798604 0.093634956 -3.8358095 -2.357903 0.9308003 -9.605814 -8.593421 0.66051847 5.7943726 3.1983087 -7.5383544 -8.799654 -6.245602 7.5662384 -7.525309 3.0083563 4.9745126 0.6791504 6.6287894 -6.233226 -0.14007375 -0.15315208 4.8952947 6.7235518 2.2198963 2.8591857 -2.9010825 -3.739604 7.19953 -9.809676 9.445353 4.14043 -4.1320624 8.57937 3.8354704 2.7241342 -9.661378 2.7309268 7.6154413 3.4240973 6.0059953 3.8532658 8.640208 7.3762884 -5.7488394 0.54973805 0.49266022 4.833756 0.2896523 -5.587366 -4.8519998 5.1984615 -4.093697 0.8789661 -3.8164961 -1.8793916 -5.0341353 1.6401887 5.449227 -2.1985598 5.89676 3.8638415 6.0276856 -3.375775 -7.3574677 2.1610363 -7.000248 -3.6284845 -11.021219 -2.9066072 7.5114446 1.2455343 -5.3326087 -2.2295637 -0.5783478 3.0444527 1.9606929 2.2410684 -2.3534808 -2.8085823 -0.38040823 8.842825 -1.553596 3.53121 -2.0666895 6.990208 -7.5017624 -0.71501046 5.25072 -0.759541 -2.6872225 -0.055128686 1.8155066 2.724012 7.726862 5.786867 5.651993 -6.0662923 1.9089664 1.6320326 6.6294384 -0.1263102 1.9969165 3.4078662 3.2986553 -0.3808011 5.4779696 6.7171197 4.674338 5.972897 3.3030298 0.12842304 1.3456647 6.5720367 -0.44608867 -1.0718637 -4.2708693 -5.3073626 2.6636422 3.222248 0.29676324 -5.2613053 -1.4534736 1.0302277 5.239055 -4.5268416 -4.2485447 0.8432628 1.6692096 -6.3243227 -2.7290542 1.1535811 -0.68502784 5.1964703 -1.1482852 -1.2792053 4.8778105 -2.1523683 2.1412663 4.1995134 3.0119238 0.7170006 -0.6711713 -7.7353516 -5.439465 -1.5780413 -3.7610602 2.4923654 -6.0242515 -2.159344 -0.2881464 5.6558805 -2.2077608 -4.9349627 2.305931 1.3425618 -2.2003324 2.8589213 0.07807438 7.510864 5.1786695 -4.010305 2.2251751 2.1157074 -7.114841 1.9316418 -4.9835505 -1.0570225 -6.9183598 -4.397205 0.65855896 -2.3441772 4.8147817 -1.0613108 -3.0235739 -0.69376004 -3.8442068 6.2949133 6.903772 -2.8403945 -2.6492248 -2.66719 -2.0871048 -6.569949 -8.893361 -3.3046796 1.5892538 0.8267493 -0.37033826 -8.061142 -10.677109 -1.369504 8.58809 4.022868 1.4145144 -2.4167845 11.227231 0.59846705 -3.3944976 -10.555239 2.101364 -3.3149579 1.3419636 5.1973786	4-pregnen-3beta-ol-20-one is a 3beta-hydroxy steroid that is 4-pregnen-3beta-ol substituted by an oxo group at position 20. It is a 3beta-hydroxy steroid, a 20-oxo steroid and a C21-steroid. It derives from a progesterone.
129011054	-10.395491 15.215686 2.4071746 -3.1931977 2.325518 -43.390114 5.2501206 1.6396346 18.238932 13.795726 9.0473585 -8.310181 -21.350971 19.988737 14.621176 -6.610158 18.221931 -20.176773 -62.139156 26.080929 -19.620611 -39.936993 -23.819569 -10.087548 -24.434954 5.782735 5.514068 19.39906 3.1157725 -18.227716 6.4873285 -6.7807345 2.8586016 24.673283 48.411545 8.680654 -10.495039 28.9518 1.4518101 4.1468687 -23.862164 3.237549 -4.8436 -0.40846312 -9.618077 -4.117655 0.3041329 9.768137 -0.61637866 50.847683 21.54145 -6.790437 29.400347 0.047969326 38.649895 4.325319 -13.97263 23.340084 -13.356216 -0.5382953 9.482424 -14.208653 3.454966 18.635145 -16.716158 5.4706955 12.846267 15.35268 6.2939525 -24.651508 1.5483897 10.859794 -32.986713 13.324175 -4.568087 -13.750197 -46.2175 27.517002 2.2175128 16.512896 -35.66579 -16.429905 -8.509065 11.887634 14.7825365 -9.773685 11.367601 -0.78231543 20.758759 -9.300149 -9.092795 5.7461987 1.9358009 10.732031 -10.22894 -11.0913515 16.540943 2.692524 7.649447 -7.2884355 26.588608 -6.527111 -29.571201 -2.1334987 20.13476 11.736312 -4.6109195 -6.6528373 3.6950462 12.753349 -26.66061 13.195786 -0.3987461 -4.822943 29.966177 -21.515991 -6.9886007 16.877234 24.128204 18.468493 26.025873 9.918148 -21.752977 -12.362735 20.323019 -56.006718 48.455044 15.457098 -33.470802 16.993414 4.9301906 4.192865 -34.39032 45.760742 45.820427 8.125432 10.319892 -13.9911785 37.24047 36.808975 -13.990381 -3.547295 3.6078682 13.645149 48.229237 -17.530367 -18.847437 43.799015 -34.5525 -0.022678584 21.0142 10.314934 -22.054169 12.458166 -2.0304472 9.666728 41.809856 19.15506 47.91369 -16.563444 -47.660923 8.45488 -20.651493 2.1652074 19.702944 -3.8407643 59.908424 28.436209 -31.080383 -5.462104 21.143938 33.46557 12.902191 -2.0831566 -7.807005 -3.8979185 30.364676 26.808994 -11.407057 -13.530383 -22.959038 3.115938 -23.27876 0.48784387 1.200849 -11.751343 -1.5825206 -17.577684 10.053983 -1.578936 16.342701 16.183714 9.62351 15.651594 3.157757 12.9616785 6.562798 1.1792252 9.235667 7.5647683 -3.3514857 -5.702314 17.303202 36.773895 11.714245 -0.22193521 -5.65618 5.9438887 1.0320606 14.377514 0.24338305 -8.502947 -11.764816 -15.956068 -12.458841 15.912136 1.9276034 -0.8998742 8.412313 -14.404385 -7.206902 4.761535 -4.9537745 21.460659 -12.891714 -17.695467 -25.1389 6.916051 5.072911 13.402731 -4.16539 5.6229033 2.6950982 1.4153517 -6.381554 1.8343538 23.437344 -8.015674 -34.94989 -14.420351 -9.446339 -1.4128982 1.1379539 -10.704284 20.294607 9.771515 4.7264194 -16.704206 -8.525366 -4.14835 11.141547 6.845757 -9.971344 18.291395 13.850802 13.796655 7.4313016 -35.300217 -11.158653 12.987222 -17.856277 -11.138061 -1.4510477 -12.5817 4.559365 -7.9229255 19.534718 13.498609 30.111038 -0.96103776 0.5129584 -6.9877067 6.2560973 0.59312725 27.506725 27.852713 -2.071221 -10.857036 22.740395 15.349954 -11.126634 -7.046081 3.3757656 8.958011 23.48193 -17.411062 -13.016847 -11.268066 30.024414 11.817969 11.539661 -16.239471 36.769363 -6.258912 5.8357906 -31.478914 -7.838082 -8.21326 15.701068 7.6495852	Alpha-D-Manp-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside that consists of an alpha-D-mannose residue and five N-formyl-alpha-D-perosamine residues all linked sequentially (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a methyl ester and a hexasaccharide derivative.
10388861	1.6499814 3.091354 -1.2161001 -4.7825456 -7.372203 -8.342825 -6.4721627 2.8247645 -0.27873644 4.4263945 8.541329 -8.730111 1.71325 10.2694 3.6074426 -2.0886505 10.549431 -0.7130605 -15.263596 2.9640298 -5.871937 -8.660691 0.2010793 -7.9661818 -3.7485166 -2.8102593 2.031587 16.379095 -4.8679028 -4.626318 1.7734652 -5.580773 1.8641952 8.338734 6.839558 5.0157013 3.1291728 3.6064956 -0.51816165 0.9721104 -1.4615077 0.78308725 0.3024784 -10.454703 -0.81599545 -4.223064 6.975844 -3.0438652 2.6039438 10.334893 8.759431 -0.6234559 6.076693 5.3588853 1.3107768 4.020905 -3.7231064 -3.6022904 -3.2533882 -3.8024874 -0.54912615 -8.271174 0.54761696 9.988682 -0.31724903 -0.35913956 6.45364 4.2126274 2.948215 3.956361 0.30326802 2.4277737 -6.4789104 1.5153435 -1.7215302 -1.9564463 -8.402104 11.040339 8.546656 7.4148736 -2.934332 -0.57299286 0.5117487 5.2951617 3.4930794 -5.5483932 1.1773224 -2.6150875 14.286612 -3.7950165 -0.6317563 -3.6270323 -0.94128966 1.3934058 0.2436225 5.952538 3.1275444 5.476578 -1.2355615 -0.32514855 1.6782793 -7.0374885 -7.3961787 -2.048526 1.0878333 1.9585364 -3.2487562 -0.88497543 0.79750603 3.0628223 -6.245353 -4.4951944 -5.9438033 -1.9022895 5.786016 -2.7437441 -1.1576577 2.7583172 5.8541093 9.553243 4.4427342 0.5451406 -2.7943916 -2.8137913 5.6839576 -10.686887 11.297832 8.924022 -3.553585 7.4726696 8.229547 0.13704418 -13.200013 6.6952906 12.222791 3.0229378 -1.187355 2.324632 8.765938 9.12066 -7.1919475 -4.4307885 -4.7199435 6.470903 9.323139 -13.510857 -2.5038996 3.3472686 -8.040441 0.20836672 1.3956833 -2.927605 -17.75271 5.87786 -0.69156015 -1.4441522 5.5215983 4.8192067 4.1973495 -7.402869 -6.457059 2.5704706 -2.9910407 -10.093082 2.1401553 -2.463179 12.878523 9.619581 -7.6797366 -4.348694 0.3259312 10.785784 4.1624465 1.3513687 -3.337111 -2.6994128 7.536703 8.818821 -5.682874 -2.0851512 5.172221 -2.3288045 -9.197764 0.012729526 3.9816241 -1.9402175 -6.580826 5.310445 1.897436 5.2560854 3.2760785 5.4900565 1.3543756 -0.32800162 -0.105920866 -0.52749336 5.5849524 -3.1211755 -0.8231185 1.6338462 1.0248203 -5.732325 3.3619828 6.534401 -2.7796373 0.77145195 1.0286868 -2.5043988 5.6316805 3.5537179 -0.44288176 2.2650049 -0.119911514 -1.9138418 1.5244967 4.897814 -1.0081768 2.5584688 1.1216235 0.44077572 1.2171012 -5.3770547 -6.0349927 1.0621595 -10.007044 -1.215211 2.116376 -0.15621811 1.0075759 -0.7465335 7.3083534 8.141048 2.6037996 -2.304504 2.0457246 1.2381339 2.5800095 0.6423625 -2.1815526 -5.0596447 -0.48811594 -2.057046 -2.537293 -1.371228 2.807114 0.72558177 2.7251072 0.7497067 -5.741286 -0.6799763 4.33232 7.375339 4.181753 1.2611433 -4.364986 -1.7865913 3.409411 -4.2789745 1.29001 -2.0089512 0.847863 -1.6534661 -3.5559406 0.58555067 -4.778823 2.6190403 0.7184174 0.39567238 5.6295657 3.3917654 5.2503014 -8.604136 -0.08518867 10.003908 9.927068 -2.9024 1.4760573 4.4662232 1.050046 -2.4777548 -14.719551 -1.330498 -7.259118 7.3242416 7.3779874 -3.9644356 -1.6553974 -2.8229835 9.733874 3.429571 6.67085 2.6824477 11.81046 -7.69116 -1.5907118 -12.194825 1.0590793 0.40588012 1.5461229 4.7694583	Ochrocarpin F is a furanocoumarin, a member of phenols, a tertiary alcohol and an acetate ester. It has a role as a metabolite and an antineoplastic agent.
28718	-1.7387247 5.822543 -3.9544785 -3.8004048 1.5752802 -4.445952 -6.095913 3.8615668 -1.6121466 0.2339716 4.0868607 -4.7008457 0.27017504 5.3106556 3.4833586 -1.287988 2.596965 -0.08987875 -8.41921 4.5738125 -5.032886 -3.3406649 -0.12176319 -5.599471 -0.22121651 -0.9603327 -0.19907176 5.2942643 -1.2715006 -4.76455 -0.7424691 -1.2135748 4.356785 4.755049 0.5559765 6.824179 3.0104203 2.6931067 0.95289993 0.29372773 -2.8432572 1.963794 1.7360616 -4.348845 -2.7030103 -2.2583349 6.3392878 -3.5381198 -1.1679449 3.8517244 5.5773993 0.32039142 4.316123 4.1092844 0.0097067095 -0.36698723 -1.7739941 -3.251988 -4.2423086 -0.62591285 1.296614 0.022507012 0.5576052 1.9875959 -3.4043791 2.7782383 -0.20311478 2.9474895 -2.0402064 2.3910139 1.2022283 2.8254364 -3.097104 -1.1262777 -2.533757 0.30673906 -3.3221953 4.127924 6.4682894 6.7418213 1.5213747 -3.085893 1.9065152 1.2708019 -1.7669712 -1.6166673 -0.5312421 -1.7672185 5.436806 -1.4271181 -2.619937 -4.975744 0.48872012 2.4005435 0.47784472 1.8754092 -0.008333445 0.25942495 -6.2943497 0.3785447 -1.5765619 -3.5579395 -5.233286 -2.7130961 2.7976012 0.20902906 -0.2752802 -3.165591 0.99694896 1.1144774 -2.7491794 -3.2495072 -3.8493404 -3.2979252 3.7465138 -4.1947594 3.6016698 3.5397427 0.7167232 5.2855196 2.5003653 -2.7225568 -4.9430547 -1.9729606 6.759313 -3.9595277 6.6562557 2.28634 -0.72484475 1.0147939 4.673027 0.7794405 -7.157956 3.8983762 5.957757 2.6785288 -2.471067 -5.0562687 3.4830937 5.971251 -0.17593186 -1.5724881 -1.7163167 2.968812 6.785073 -7.8648 -2.6616902 2.7779956 -6.5787435 0.8157695 6.7677884 -4.0872145 -9.381674 1.9232721 0.54532367 -2.0356827 4.414411 -0.5826857 0.47947955 -6.719375 -1.1877441 -1.3816445 -4.988975 -1.6915244 3.843224 -3.9714139 8.882597 3.845403 -3.4051251 -3.0250847 -1.2512212 -2.5431433 7.1621885 -1.9413607 3.2871566 -3.4924948 2.9401498 -0.6798839 -3.6632144 -0.04235947 6.261981 -0.57583123 -3.2252452 -0.9824354 4.0118127 1.2671398 -6.165927 2.5046668 -1.5975989 -0.40810624 8.050496 -1.5224658 -0.8487996 -2.3879535 -4.615651 -3.0045269 1.1677368 -2.482201 -0.252489 -2.201183 0.5477326 -7.2581844 1.8111527 3.6298308 -1.3998653 2.2691815 0.6912757 -2.2490735 6.828083 2.836466 -2.6260812 7.7632995 3.1269264 2.900239 5.083668 0.96359783 -2.596412 1.3946018 -1.2442911 -2.2556975 2.3087072 -7.196939 -7.501129 -1.5807296 -5.331411 0.69910246 6.1881914 -3.9147558 2.4498553 -3.4324071 0.6302958 8.634159 1.4301215 -2.8627906 -0.9927157 1.2833035 -0.83224565 0.23154867 0.59694636 1.100312 0.24714936 -4.8047776 -3.1401825 1.211509 -1.1495903 -2.6611538 4.769901 0.58437073 -4.9005337 0.7927991 2.2018619 3.95014 4.635246 -2.5688784 -5.0176597 -0.5222022 5.001601 -3.6345227 1.2667936 -5.493457 -1.4219115 -2.0446138 -4.1246767 3.9394438 -5.9392114 -0.56347704 -1.0370876 1.550572 0.57332706 3.4263952 2.5848002 -0.7124382 3.7563453 7.1687875 8.943729 -6.1131682 2.7535262 4.5633664 -0.5974073 0.020436198 -6.70531 -4.951157 -2.5296829 5.486742 2.8405528 -1.852592 3.4698174 -1.1682525 2.5226116 -3.3522851 3.2925189 1.3439226 3.8504481 -3.8534079 2.0684645 -3.5945585 2.0172005 2.9465015 -0.35949618 2.7501864	Clonixin is a pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a (2-methyl-3-chlorophenyl)amino group. Used (as its lysine salt) for treatment of renal colic, muscular pain and moderately severe migraine attacks. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a platelet aggregation inhibitor, a vasodilator agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It is a pyridinemonocarboxylic acid, an aminopyridine and an organochlorine compound. It derives from a nicotinic acid. It is a conjugate acid of a clonixin(1-).
126456489	2.858563 4.816715 2.3872998 -2.357698 -2.1751075 -6.646345 -0.2668664 3.453783 0.10573216 2.5885532 4.9333315 -3.2297668 -0.5925739 -0.5284617 -1.307219 -2.6934073 -0.84659714 0.10643775 -5.150953 2.3561776 -5.7862735 -5.7680826 -4.143676 -3.2479131 -4.2006693 1.7706556 1.04145 2.886473 -2.8356206 -3.8952193 -2.654364 -2.9722004 0.22442102 2.5471191 3.2843287 3.44389 0.03535389 3.9345024 -1.6053149 4.625147 -4.2678494 0.050017 -0.123015955 -1.6726102 -2.9473612 2.6266475 2.2755408 -0.6228632 -3.062627 -0.26511982 6.5131974 -0.26346838 2.4130921 2.7126985 4.610655 -0.55760217 1.0292222 -0.96497655 -3.237231 -1.3528525 1.0489529 -2.4306421 1.1171981 2.2748523 -0.34085545 1.8236363 2.7623115 -0.052595764 2.2106144 -0.16753761 1.7763103 3.7210112 -3.9060957 -0.30637848 -2.078465 -0.8685346 -4.190854 -0.01960034 0.13231552 2.0163028 -2.0638545 -4.7599106 -1.6069884 -0.6999935 0.273038 -2.2335224 2.2926133 4.33335 2.7704694 1.1675357 -1.4000831 -0.120697364 0.3008494 0.8137604 -2.8653324 3.24486 4.4798965 -1.5059922 -0.20294699 0.07469082 3.6713214 0.8612889 -3.4293 -3.2381718 -3.2069728 -2.845636 -1.5979846 -1.5719163 1.6565149 3.235796 -2.5637765 -3.2666254 -1.9146993 0.9829154 4.3703794 0.91409516 -0.09339839 -1.5070344 2.3736289 1.228622 4.238868 -0.9707656 -6.6324334 -0.57974684 0.8442707 -3.5485034 5.3781114 5.7937775 0.5628954 2.1930602 3.5172167 0.8799012 -4.292648 3.069651 4.7169666 0.8980999 3.4674907 -0.25559413 6.7200565 0.42796174 0.16112658 -0.39952123 -1.3408961 3.6011834 5.6161213 -5.6075873 0.3600487 4.849909 -0.34754068 1.1773297 1.6543139 1.3575705 -4.639788 -2.7411616 1.6228613 1.8486594 4.965203 3.5780272 3.3054552 -0.22176717 -4.2715354 2.4583368 -2.476831 -3.2938452 0.68826663 -4.547702 4.956662 1.1832739 -5.1002 1.239054 1.3569375 4.051463 2.0766745 -0.99111664 -0.9146533 -1.8633863 5.802293 4.1086793 2.2516553 -4.043897 0.9540957 0.6961622 -3.8858542 -0.014143202 0.31863737 -0.62117183 -0.3447674 0.7036023 1.8811083 1.50306 2.6649592 5.778185 1.999645 -0.87415385 -3.1809468 0.51471037 3.18928 0.7223777 -3.1997805 -1.763153 -5.9467587 -1.0670676 3.082241 4.202218 1.5615327 0.8752817 1.202736 2.2433748 3.7313993 4.1624455 0.25863853 -1.581924 -0.668669 -0.04544632 0.6344818 -0.06355232 -2.3308985 0.22312438 4.6817837 1.1161349 -1.3048677 0.37559783 -2.5115492 2.2966254 -4.515589 -2.2866645 0.024996385 0.631521 -2.9635158 0.34574556 -0.0019458979 3.5147834 -2.216004 -0.37439144 1.4392502 -1.4493903 3.6390364 -2.9399993 -0.81177247 -0.87851936 2.1296475 0.75900203 -0.6150863 -1.6961749 4.2540665 -1.6249291 -0.80581766 1.9140708 0.2508472 0.10731188 3.3245506 0.90871966 -0.34407935 0.8254388 -1.1031562 0.19381602 0.9155035 -2.9259524 0.5721524 -0.24348417 1.9053274 -2.191382 1.370336 -1.0966815 1.4968432 -0.06229654 0.28022912 -0.5651232 2.2873087 -3.3721347 0.2471439 2.250021 3.2715924 -0.05146283 5.888283 2.8637133 0.98533404 -5.196247 -1.0968784 1.037801 0.75152266 -2.3576307 -3.4013953 -0.7585615 3.4275353 -2.379711 1.0615633 -0.87586945 1.5059655 -0.02584926 6.300806 0.35527524 2.998804 -3.6517606 0.22255364 -2.4657557 -2.8692312 1.9631371 4.054231 2.954359	(S)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-) is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion, an organophosphate oxoanion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid. It is an enantiomer of a (R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-).
13810	1.6468701 7.6177654 -1.2879438 -5.3117175 -2.157241 -10.036614 -6.6689806 6.6666913 -9.945328 9.53193 4.476556 -7.588811 0.24135336 4.077183 1.6576648 -4.143957 9.438767 0.60543567 -10.350095 7.958182 -9.60788 -2.9619126 -3.690771 -13.971424 -1.7691317 1.1661303 1.4052678 12.903953 -5.229211 -10.37754 -4.6317086 -0.22834559 0.9656228 8.939424 1.9152001 7.0089436 4.3822565 9.721661 -1.4326571 7.045447 -9.584345 1.1645398 7.5734406 -2.0714667 -9.165337 0.19620435 8.645999 -5.326868 -4.3506885 3.7915149 9.47942 2.3761537 4.96586 3.8633566 -1.5989534 2.87862 -0.631905 -4.0217867 -5.5095716 -2.096356 3.8332272 -7.347735 2.7655544 10.17096 -3.280119 4.965105 -1.096537 -1.5695903 1.9202747 2.3314738 -0.039691895 5.220288 -7.5818024 2.5175507 -1.5924833 -3.9868584 -1.4640816 8.631761 7.0074944 7.8298917 -1.447639 -6.6196723 1.7207549 4.929586 2.5311327 -6.9686155 4.1856623 2.8151355 11.384696 -1.9285889 -0.11127025 -3.8052225 -1.5287857 4.0945535 -2.899838 3.9596443 -3.5954473 -2.4106503 -6.6939783 0.556424 -1.4708681 -3.8482597 -7.64025 -4.457702 0.17175905 2.67078 -3.2333438 -3.2676508 0.15931809 7.98981 -4.49101 -4.1511874 -9.718802 -4.923316 6.1436996 -5.5211573 4.0470605 6.6990933 0.84279215 8.9860325 1.4927509 0.2188485 -7.804916 -2.627822 7.6549907 -11.307544 9.2215605 11.415973 1.2161409 6.346605 11.532103 -1.0449297 -15.509582 7.780367 10.521779 3.9364278 -0.16947761 -2.3832455 10.716672 3.3383937 -7.806591 1.5661254 2.01634 7.414028 14.258826 -12.863944 -5.2646422 7.3028827 -7.553321 5.3072157 9.232216 -10.752973 -13.010468 3.1497672 -3.0776014 0.8613777 6.932739 3.4960709 10.17504 -7.095208 -9.844819 -0.7440014 -10.575818 -6.173225 -0.7237401 -6.467798 21.010834 8.446387 -6.1130204 -0.9171084 0.9046017 0.9245522 10.372371 3.2088253 4.006407 -5.540374 12.146734 7.368517 -13.921646 -3.0848544 13.143316 -0.8790351 -10.591316 2.3123424 8.391684 3.2231498 -9.07254 5.784239 -2.2374125 2.9545627 14.916982 2.097101 3.7801774 -4.802308 -4.905952 1.2993553 7.8522024 3.20928 1.1107593 1.2071561 -3.524737 -10.421848 2.9717555 6.90694 0.10998754 0.42967093 6.199942 -1.0660187 5.814969 8.274228 2.1149814 7.7101884 4.1715255 -0.77723503 11.294448 0.4531183 -8.589539 -3.0677876 2.7441301 -2.4113977 3.2508576 -6.175238 -10.071389 0.1868684 -13.825845 -2.1157155 2.7279096 3.4875093 -1.3688484 -1.1501285 4.7250347 7.238824 -0.30229256 -2.034044 -0.9755568 4.3496 1.3026416 0.45828867 -2.4161892 -3.0098577 0.33206594 -4.6237893 -7.0785804 1.7720169 -2.770478 -6.983251 3.4282851 0.6772731 -11.112541 1.4617467 10.661741 8.658749 3.9540412 1.0667521 -6.5466986 0.98952085 8.948894 -6.9377475 -1.0821985 -7.8992186 -1.1815369 -4.0415406 -6.353707 1.7248086 -5.651288 -2.0959082 0.118307196 -2.9667182 5.246882 4.503533 -2.4400225 -0.28703493 4.7906632 10.560605 14.854938 -4.9489446 -5.6947894 0.4294535 -6.2657604 -4.788902 -13.644118 -6.514249 -5.1486607 2.426033 4.7418413 -5.3781586 6.584115 -4.1448236 7.758738 0.41095126 8.934591 -3.025005 12.870597 -5.455169 0.64616233 -12.366462 2.8952613 2.4307003 7.486041 8.591018	Fentanyl citrate is the citric acid salt of fentanyl, comprising equimolar amounts of citric acid and fentanyl. A mu-opioid receptor agonist, it is a potent opioid analgesic used in the management of labour pain, postoperative pain, and chronic intractable cancer pain. It is also widely used as the analgesic component of balanced anaesthesia. It has a role as a mu-opioid receptor agonist and an opioid analgesic. It contains a fentanyl.
5487426	6.897301 9.237717 -2.6628075 -2.820314 -1.6015669 -5.379439 -7.451065 0.91025 -2.0932274 7.1939754 1.6295748 0.011873946 0.9919456 8.85601 1.4713356 0.1563299 6.825473 0.59013385 -6.835514 6.9220953 -2.5192678 -3.4103713 -5.309587 -5.8050795 -6.5008507 -0.17886777 -1.4045329 10.358018 -2.1095939 -3.7057796 -0.65006 1.4032905 0.8094882 4.977614 6.173965 -0.5420754 1.6407224 4.3456507 -3.2455664 -1.8597095 -5.9300838 4.085893 7.021554 1.9114957 -2.8136003 -4.871455 9.02222 -6.8987174 -1.1512239 -0.15461174 6.4305043 -3.206799 7.463563 -1.4438583 2.639224 1.8157542 -2.086623 -0.06484962 -4.051959 -0.6734648 2.661308 -5.3751674 -0.9497931 12.8524 -2.2784288 3.3696766 -2.4767115 -0.008754954 -0.20850274 -0.34338498 -2.3233285 7.523288 -5.3388047 0.8049544 -0.1632095 -3.0283206 -10.0704565 6.7921066 5.5593667 4.265306 -0.82103777 -0.8593006 2.851875 2.969397 -3.0098011 -2.6619246 5.5133524 -0.6975135 13.238352 -1.866692 -4.2907534 -5.713524 -3.1313858 5.6353946 -4.909441 1.3189222 2.136681 -0.42568406 -1.3673494 -1.5923569 2.79742 -7.612118 -6.5626183 -1.7363188 2.2396984 3.1190166 -4.835189 -6.453268 0.03913773 6.0131207 -3.2513993 -1.9359246 -2.2251625 -3.4012628 4.182192 -3.7788835 -0.091646686 2.6070647 1.6896774 3.9363785 3.298745 -2.7232578 -3.920844 -2.0640771 9.091257 -13.128585 12.129129 2.7933142 -0.41983807 7.5878506 3.3200645 -0.60496485 -10.196617 6.881255 8.954578 1.4775128 1.6675037 -1.2441486 -0.09227564 4.512363 -6.089362 3.0578592 1.1471283 1.3221525 8.168272 -6.4076934 -3.3817537 7.4002695 -9.567997 3.7252588 6.0140486 -5.7776756 -6.5900464 1.0773162 0.4843799 -1.2246788 3.128473 3.9224596 4.6564035 -7.147133 -5.3117085 -0.02356324 -10.524992 -2.9213047 -5.894912 -1.8857996 14.97426 7.6362286 -4.4794545 -3.4680667 1.4872271 0.12212685 7.152846 4.993002 0.85017633 -3.1414685 5.2815733 6.9461737 -5.125807 3.1019497 2.7328467 3.9517288 -5.605091 -4.158245 2.5448365 -0.55164653 -4.584597 0.2381784 -1.4299228 -1.2028346 11.470748 1.580741 2.675483 -1.8599956 -1.2496333 -1.9865636 4.2711368 -0.17957017 -0.63695234 3.3734357 3.4774275 -8.539346 6.6824675 6.833063 4.776763 1.4279722 1.1933906 -1.5306649 5.602324 6.4943533 2.4222655 1.0795641 -1.597048 0.9267654 0.34713855 7.064273 -1.0773567 -0.3010136 1.2376784 -2.7575333 3.9220357 -8.57781 -3.5861323 -2.4278898 -7.86904 -6.374076 1.0540289 -0.9920874 2.7871423 -0.28946674 7.915029 6.3059516 5.7831354 0.18791534 -0.15001039 4.7853456 0.07911387 1.2304921 -1.9751706 -2.1749835 -0.45722598 -7.304732 -3.5686986 0.36898983 -1.7003167 -0.17382875 3.7641969 0.44501793 -4.537106 -2.0387368 2.278242 9.078029 1.5537926 -3.6253839 -1.288198 4.040042 4.7598734 -5.5509257 -0.7327528 -2.3401992 -4.302693 1.8866749 -4.2251925 -0.5165156 -3.637481 -4.5977826 -2.6298575 -0.05059667 4.4056187 5.6404347 -0.9741967 -1.3408117 5.377291 7.1815424 11.481885 -6.1051736 0.6038908 -0.7546082 -5.3930683 -2.4398127 -8.285247 -6.7822356 -6.5581493 3.7301908 0.13912249 -5.5036526 1.6135764 -5.2800097 2.3785775 -0.2849285 3.694976 -0.4340405 10.135691 -1.2306513 1.4866092 -12.352382 -0.079948656 3.2480211 1.6149108 2.4230638	Tiotropium bromide is an organic bromide salt having (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane as the counterion. Used (in the form of the hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a bronchodilator agent and a muscarinic antagonist. It is an organic bromide salt and a quaternary ammonium salt.
5281800	-2.1695976 9.50772 2.344863 -5.460349 2.3018854 -22.900583 -3.7335923 2.200439 6.5127106 5.556529 8.626776 -10.827624 -3.60778 15.257697 11.438952 -1.8177953 9.442564 -4.443229 -29.65827 13.5413885 -8.661243 -17.391417 -6.8036733 -11.74086 -7.281538 1.1936481 3.4470477 15.224688 -2.7919767 -6.8165517 0.59038115 -2.9418178 4.2529798 9.818035 16.590862 2.937407 -1.0567106 11.634871 1.6115376 -1.0701634 -10.732921 3.5148253 -0.6819576 -5.714654 -1.5958226 -2.9213035 6.229916 1.3331826 1.081608 22.87078 11.710046 -1.1220247 8.404372 2.1025155 9.452377 1.7839425 -10.5654125 4.828684 -3.84917 -1.672432 -1.075931 -7.416419 -1.5371246 7.2028813 -4.722255 -0.10922578 3.3983645 3.1202896 -0.075057514 -3.747625 4.052452 2.896443 -9.613254 5.8911076 -3.206818 -9.525391 -20.720879 18.601614 5.955618 10.426075 -6.6432714 -8.618338 -3.1464107 1.6409723 4.310178 -3.6877377 4.016687 -1.0155295 15.187813 -6.8166146 -1.9863496 -5.8858757 0.48261207 2.2088811 0.03141801 -4.3653293 8.050229 1.4693724 -6.2972054 -2.1872187 9.749041 -6.3896494 -16.545849 -2.4157329 10.987222 6.359923 -0.8047537 -5.189862 3.4314203 2.4179714 -9.322662 2.2807848 -1.4875454 -3.2951372 18.46636 -10.912304 -1.0672053 4.288718 9.59876 12.501222 11.676593 2.1781156 -13.441555 -5.6992154 12.038427 -24.146576 17.233374 11.751993 -13.533248 7.8855605 2.5004523 1.4354548 -16.98039 11.125683 24.577204 9.90139 1.5797839 -7.5558863 16.0287 16.715988 -9.428202 0.56917834 1.6170616 5.8202667 26.04549 -14.876223 -8.4092455 13.833519 -16.061884 3.4434502 14.876871 -0.033660736 -18.425781 5.5289216 -4.3510633 8.284178 18.013039 9.713451 15.942008 -10.743706 -17.252398 2.6458528 -5.380858 -3.9824643 12.983173 -3.449511 31.962767 11.495345 -10.713819 -3.799518 6.5413356 13.369183 10.585201 -1.8813195 -1.4163148 -0.9757077 13.903067 8.850767 -8.23473 0.15604906 -2.5469806 -1.720232 -18.247396 -3.9378173 4.617008 -5.1192513 -4.2602334 -4.0560894 0.53505105 1.0812867 11.540736 5.652188 3.4361453 5.0508566 -3.659461 6.0526023 7.482941 -0.8586081 2.066688 0.9550562 0.9311316 -8.581943 7.5149207 13.787322 2.6301599 -2.9908254 -3.05354 -1.8805958 5.3867865 7.730492 -0.5744263 2.5283446 -4.2425714 -6.743413 -0.897798 6.5535326 -3.4752784 2.4847867 3.7637618 -8.65421 0.5631075 -6.239801 -7.1589212 6.5109706 -10.41888 -7.2533884 -3.6157885 1.4218268 5.0138946 -0.5278805 5.239713 11.127698 4.366793 -1.9762827 -6.6936865 0.40058997 7.520209 -0.19017842 -12.375794 -7.7898307 -2.061812 -5.48904 -3.2030344 -2.3820891 9.525984 0.9163856 1.1542645 -6.233582 -3.9283829 0.53029484 4.561232 9.453319 -3.3439422 6.078627 1.6435583 5.395406 2.6578882 -17.837841 -4.818442 -1.6324953 -5.8312454 -9.821415 -4.3877525 -0.03646991 -4.3489165 -2.249866 6.7854304 4.5340056 8.507446 2.22391 2.3017304 -3.0035815 0.6332564 9.403501 17.596815 8.735071 1.9937128 0.09650579 8.018231 4.505394 -8.161599 -8.080383 -3.5251546 5.7489967 12.777952 -10.502024 -0.06499803 -4.9598417 15.183299 5.194275 3.1482265 -2.9027672 17.968678 -1.7354461 5.2849345 -14.831369 1.4969703 -6.3763204 8.59289 6.369458	Acteoside is a glycoside that is the alpha-L-rhamnosyl-(1->3)-beta-D-glucoside of hydroxytyrosol in which the hydroxy group at position 4 of the glucopyranosyl moiety has undergone esterification by formal condensation with trans-caffeic acid. It has a role as a neuroprotective agent, an antileishmanial agent, an anti-inflammatory agent, a plant metabolite and an antibacterial agent. It is a cinnamate ester, a disaccharide derivative, a member of catechols, a polyphenol and a glycoside. It derives from a hydroxytyrosol and a trans-caffeic acid.
70678757	-3.0998783 8.214886 -7.6706448 0.84196615 -4.9308767 -4.633261 -3.5245266 0.31188393 -2.1788235 5.898255 0.57805127 -11.543382 -1.5470035 8.60071 -1.957153 -2.379583 2.4966793 1.3614173 -13.619553 2.4815657 -9.867903 -8.795713 -4.6076937 -7.1315913 -5.858239 4.885445 -0.11146846 11.717881 -2.9207633 -7.872126 0.7140708 -6.1383615 -0.11175149 9.61864 11.492672 3.9704735 -5.8816977 3.464608 -6.508243 1.5754161 1.0179513 -1.5842304 0.6691906 -5.8735437 -8.523797 -6.981518 1.6474276 4.1349277 2.5912652 8.439072 7.5681868 -0.51537585 7.3218637 6.0005813 1.2815342 -1.4040039 2.0565734 -1.6251435 -1.2880911 -2.2487543 0.24711972 -5.622555 0.6411872 10.638501 -0.96216315 -0.110370934 7.9640193 8.472569 2.1894045 -3.9193707 -1.833478 4.917337 -9.383483 -3.5132618 2.7734184 -5.8343306 -7.150435 13.342919 6.619552 8.267059 -1.4326919 -3.5216038 2.4768226 10.361728 2.748288 -2.6568182 5.64536 -1.5804014 15.483116 -8.671375 -1.0843797 0.24801828 1.9913595 0.026613645 -5.3639083 7.1351657 1.1013201 2.973172 -0.8229873 0.23294753 -0.066041835 -4.7353497 -10.700829 -0.6255946 6.5320735 2.3870625 0.005717367 -1.598751 -1.2764211 10.503796 -7.200138 -5.06125 -10.118404 -3.0757256 7.3224087 -2.0410736 1.8837793 0.67834234 7.13529 9.65665 6.2557173 0.94251114 -11.164164 -2.7720587 7.843337 -14.501457 15.305696 6.643168 -1.0861787 9.902956 12.763607 -6.7027907 -10.895154 4.9735136 14.29992 1.165103 6.717649 4.1954646 11.097439 8.31155 -5.992043 -3.6602616 -2.5264564 8.854119 11.630545 -6.4051037 -5.273271 8.00506 -8.459344 -1.9966304 1.6087365 -3.470765 -19.865372 5.096275 -0.8928568 -5.0599065 11.520436 6.3360686 8.1564865 -8.133867 -5.952615 3.7612507 -11.519916 -6.0610256 5.0136147 -2.4791536 12.407545 9.164208 -7.698495 -2.9291506 -1.5765649 9.931017 4.3108034 -0.8240979 -2.5940769 -6.7852254 7.5127683 11.353633 -5.806018 -1.9164281 -0.27344778 2.5988333 -5.8562865 -4.2914066 7.490781 -3.8205984 -3.8464766 7.5557795 8.311772 3.4173462 5.907446 10.704556 1.782323 -1.1926512 -1.6559706 2.1613321 6.8849545 4.822128 2.886674 2.9250734 -3.0342507 -8.17374 5.251068 11.176274 0.9041521 0.627668 2.1739943 -7.3575783 1.5388522 0.90683717 3.0519896 2.3692822 3.5694392 -5.9915047 4.2420936 2.1188736 -1.244596 -0.4706453 0.1601841 -3.7080534 2.3007774 -9.22108 -5.390468 1.9929122 -16.181063 -4.617613 -2.022816 -2.052082 -3.6485884 1.1839203 2.8022256 5.9327097 2.8337972 -4.4154425 2.0815978 -1.7213326 8.721069 -0.56685543 0.2826134 -5.719107 -2.5300252 -6.27847 -2.345579 0.28072017 0.590907 -2.4645858 3.0216577 -1.531034 -3.927898 -1.3571337 12.103707 4.402778 -4.033361 6.203595 -0.4470908 2.9125478 8.532223 -7.226683 -4.5838943 -2.1353722 -2.670492 -4.811381 -10.160005 0.73370856 -4.3913264 1.4203144 3.1961844 -3.0348864 6.8378997 2.331868 -1.2232574 -6.444817 -3.4786391 4.0021415 6.798776 -0.21239662 4.217852 2.39004 3.0261467 -7.7367606 -14.213924 -3.5857005 -4.365475 7.2039843 11.735907 -5.2159195 -7.258658 1.1170692 11.770708 3.5048096 1.0652072 -2.2639117 14.593026 -4.4716105 0.23213029 -11.709557 5.708248 -4.027816 -2.3877015 7.3098707	Vinylamycin is a 15-membered cyclodepsipeptide isolated from Streptomyces sp.M1982-63F1. It exhibits moderate activity against Gram-positive bacteria. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is a cyclodepsipeptide, a primary alcohol and a macrocycle.
49792054	0.1477392 12.547471 2.6767323 -3.2045732 -3.5917156 -18.001188 1.1505678 2.7452555 8.454958 6.833889 4.5038366 -4.094292 -5.977305 5.7968063 2.730698 -0.06871018 9.0549555 -5.4898047 -22.991356 13.738704 -7.479472 -17.433191 -14.065114 -6.5207477 -9.593807 1.682704 4.3706703 9.845735 -0.23883477 -6.745254 2.493601 -4.2691083 0.95652676 9.409743 16.826504 2.6190257 -2.7166696 13.044875 -0.7098879 -0.39393914 -10.686025 6.2532716 1.7156329 -1.8419911 -5.9042788 -1.336184 -0.060207233 4.8388457 -5.5018415 16.279385 10.933088 -3.3117073 9.683115 5.1052675 12.502439 2.2679632 -2.1994827 11.997666 -4.2359333 -3.6991532 6.8368273 -8.294724 3.0687468 14.837051 -6.099002 -0.073669195 6.7400513 1.2869576 4.5614357 -5.713659 1.1869042 5.335654 -14.057981 4.3841166 0.8597787 -2.6009896 -16.377697 12.3766575 1.7785602 5.605185 -11.074591 -8.125255 -3.7837665 3.7542913 5.312849 -4.8313313 7.965416 3.6282072 12.191671 -2.8787794 -1.8521721 0.56968313 1.1047108 5.3297877 -3.3330607 0.5516051 10.810313 -1.8314346 -0.40387565 -3.4472306 12.171814 -0.52556866 -14.473394 -4.0406504 3.8658864 1.9752902 -3.0825598 -0.31244576 2.8719728 8.915067 -8.473401 1.4962057 -0.72507596 -0.43033534 13.310669 -7.9419365 -6.2676334 4.2007937 10.4636135 7.5848265 7.4015164 4.0223174 -14.30687 -3.6045117 8.386072 -17.59946 14.303037 11.193742 -10.52433 8.933543 0.9821131 4.6780205 -17.537567 15.434707 22.443502 1.063144 5.530745 -1.9414229 21.16286 12.985211 -5.7914963 -0.95166487 1.3609433 7.084231 21.10046 -15.040528 -7.0249553 18.456993 -12.369533 3.0497892 5.387429 5.751403 -14.196186 4.1019025 3.3622413 6.722092 18.419138 14.919154 20.19585 -5.9621015 -16.861887 -0.028298303 -11.668065 -1.5603788 3.287665 -3.8175678 25.771057 6.561442 -12.139221 1.0978286 8.161005 10.425484 8.979097 -5.1344876 -3.6992328 0.31530493 20.599552 13.640618 -2.8491707 -0.92314947 -7.3928113 -0.64412034 -10.7138195 2.8896704 6.741188 -0.15114781 0.047268927 -5.6565123 4.5704055 -0.66034454 10.581907 8.867225 5.0972915 1.7563285 1.1360971 8.361349 7.9371257 1.4877576 2.6146493 1.2333968 -4.17831 -1.0162704 8.659126 12.981394 5.4936104 -1.3208351 0.7754054 -2.413354 1.5601696 9.199742 4.1351285 -0.6979736 -6.829383 -3.7134118 -0.86257017 5.7627954 -3.6264713 -1.6702029 9.973316 -2.3628113 -1.9531581 3.0702546 -3.5544796 12.671963 -10.140801 -7.340356 -9.189125 6.4726405 0.045400534 5.2597313 0.6670772 3.8018448 1.7076228 -1.910829 0.33649066 -0.41652697 10.741352 -0.3080178 -14.469326 -10.274734 0.33830887 0.28554708 0.02275157 -3.970503 9.750925 -0.9286313 -1.6301333 -5.920932 -2.8199203 -0.9206629 5.6738644 4.134303 -3.658411 4.8318124 5.398238 6.0541534 2.478077 -15.381891 -4.611503 2.9046445 -6.74802 -6.478381 1.718848 -3.1991825 2.8329194 -4.3550773 8.546193 2.911205 9.158019 -5.235214 -0.43657434 3.7787025 1.3545449 -0.8045502 14.721146 13.605471 -2.7712004 -6.644435 5.3844833 4.5220304 -1.6641095 -2.4216678 -1.3560088 1.276209 8.416111 -10.02837 -5.4521546 -3.7913153 10.61764 1.0118045 7.804788 -10.865339 19.58452 -2.3584387 2.3478901 -15.926333 -4.607938 -3.2764769 9.389209 8.097813	Alpha-D-Kdo-5P-(2->6)-beta-D-GlcNAc-OAll is an amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is an amino disaccharide and a glucosamine oligosaccharide.
11262814	5.151612 14.53705 6.776701 -14.704859 2.0386295 -13.865076 -6.609906 10.432055 -8.693262 8.651853 15.554803 -14.3806925 3.668567 -3.7788913 -1.8959935 -7.516604 2.2322397 12.4372425 -22.843903 2.48101 -9.97953 -6.537486 -0.44414568 -23.69888 -7.790708 12.285894 0.75506186 20.106531 -11.80146 -12.691202 2.132711 -10.169959 -4.677512 11.618603 19.74349 12.310889 -7.9528766 26.872152 -3.0792806 10.845839 -4.6235967 -16.103117 -3.6916747 -9.082909 -21.529615 1.4103049 -2.7710733 7.8862495 -3.1288478 13.360873 16.980139 7.708571 13.000026 10.667517 10.930517 -15.371526 1.5632651 -1.3980205 -2.526979 -9.140988 -2.6309266 -21.203814 3.8889165 26.868486 8.60589 2.2161243 2.0858903 -3.2662735 11.4167795 -5.0153933 0.63924265 0.70299566 -12.232716 11.518869 -5.048986 2.628076 -6.728847 15.29888 5.024889 4.908501 -13.167223 -2.828444 0.57468057 13.826757 3.954158 -0.21721385 8.917101 7.8858314 26.289156 -14.371025 4.7439337 9.383084 13.476175 -3.1123216 -1.3253211 -1.543193 6.543875 -0.75209236 11.638912 11.708687 13.021544 9.260573 -12.267457 -3.1665537 -18.016989 8.097521 3.1688337 1.4464343 8.098711 19.022818 -10.367662 6.7635994 -18.299643 -4.56656 3.8968098 0.7742319 -8.960484 7.957022 13.4501705 17.458124 24.892328 6.4386086 -12.473304 -0.8743542 11.204392 -33.259605 19.11992 26.081291 -0.2089241 17.359406 22.278072 -11.750292 -10.9754505 11.337089 19.479376 -5.9341784 8.8213 6.0133815 29.702885 4.665204 -13.408828 0.99869406 0.9855201 10.013 24.854 -32.47274 -8.654128 25.302525 -19.888426 3.043992 6.6633754 0.8220813 -18.721474 5.1466255 -8.888747 8.12769 12.925061 23.672657 33.07965 -5.034036 -23.175142 4.7882047 -12.832155 -14.258045 15.659191 0.047444478 15.988942 18.107235 -12.496868 15.3768425 10.526383 18.186571 -1.1801376 2.0155344 -6.3449273 -1.7063981 30.537235 11.320873 -20.988333 -22.45561 0.98409206 2.501795 -10.357087 3.334511 14.625621 8.786697 -2.4552372 0.8450706 11.142832 15.155027 5.321483 28.484941 -2.5113826 -2.5232112 -0.09236796 4.781184 7.0118494 11.995347 7.8028274 3.8219712 -13.471596 -1.1580713 9.54177 8.746363 6.8595867 -11.829062 1.2089034 -1.2838285 2.1470885 4.303254 -8.720129 -0.6534621 8.636385 -17.723558 -0.645168 -1.4987481 -10.535244 -3.3266916 22.45934 -7.3529644 -8.426952 13.057117 -11.244076 12.559684 -36.247894 4.0484233 -12.763433 2.2783806 -11.631971 12.741592 5.090573 6.7246723 -10.234803 -11.004241 3.321534 0.75189006 25.600498 -1.3774637 -12.916514 -2.212002 -2.0691662 -4.41512 6.5629888 -6.922288 8.315601 6.477303 1.290315 -4.7785587 -7.1033597 18.039415 13.835407 -1.1464436 -2.12567 1.7299485 5.9984126 -6.408245 13.63469 -17.34073 -13.374397 -6.679438 4.0040545 -12.377534 -0.35052544 -7.9718385 13.455079 -0.8180464 3.7517316 -9.921723 15.906584 -8.985813 -9.567127 -5.3087664 3.046179 1.8401263 6.116959 28.29797 -7.7608757 -12.215809 14.608156 -7.3336763 -8.596705 0.02795273 -8.307627 -3.861961 18.325745 7.5679216 3.6203046 -7.3629665 14.111002 10.152898 16.14638 2.5637457 13.908569 -3.9391458 9.340191 -14.311652 6.9014215 0.61735225 7.6179495 11.131539	(S,S)-bis(2-oleoylglycero)-1-phosphate is a 1,1'-lysobisphosphatidic acid in which both acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a (S,S)-bis-(2-oleoylglycero)-1-phosphate(1-). It is an enantiomer of a (R,R)-bis(2-oleoylglycero)-3-phosphate.
5283349	3.6174464 3.8382473 0.8714665 -2.7966409 -0.9034611 -2.4393752 -3.6425629 2.0945303 -5.5607777 4.171775 6.8529115 -3.4383574 3.4879615 1.6950021 0.92163455 -3.4087844 3.6697125 3.0101395 -6.908447 1.0812278 -0.95089424 -2.3111672 -0.2533443 -4.0854554 -3.2629056 0.9596179 2.6992104 5.9094653 -2.6225967 -3.7634854 -0.35730594 -1.4531133 -1.972981 2.4301186 7.229125 4.283925 0.2645595 2.4411771 1.1228513 1.8896952 1.1547318 -3.382201 -0.14588661 -0.53111017 -2.46931 3.2019567 0.02442158 0.003506273 -0.8268915 -0.29272562 3.4196136 2.8837504 1.9366763 2.169912 -0.91464406 -2.031284 -2.1855981 -0.34508848 1.4310828 -2.0362089 0.54322404 -2.4853747 -1.2152572 4.684589 1.6910415 1.4097362 1.1121815 -0.12641746 3.1893058 -4.886621 3.1671584 -1.6570224 -2.9349725 0.6096584 -0.93276227 0.7645706 -2.4300222 4.1365695 1.630441 2.668005 -1.9977214 0.5942765 0.5552031 5.703646 0.29317832 -0.51153713 -2.2215269 -1.4831914 4.934934 -2.6018648 2.096576 2.4746225 3.6317945 -0.72205377 -1.0274981 0.3499128 -0.44690296 -0.11982646 0.5980426 1.6484287 2.0284343 0.23145998 -2.5562952 -0.4039989 -3.1462445 3.6602857 -0.33746713 0.4597095 2.3273706 2.1754153 -2.5267918 0.56009483 -5.2713075 -2.9847062 -0.9605756 0.059861213 -3.2041304 4.1907606 2.9448454 4.6766057 6.0744696 -0.49152124 3.0235455 0.38204187 3.5352933 -8.503935 4.3484287 4.3351707 -1.0422988 3.5106292 4.2193775 -2.6163187 -2.4816709 2.1523218 2.9789834 -2.523247 1.2523535 -0.24666382 5.413881 2.6405284 -1.1601055 0.53521144 1.2541852 1.8192905 3.7668078 -6.703805 -2.788088 4.048511 -3.021514 -1.8782489 -1.2849803 -0.7204102 -3.80576 1.4789863 0.9995691 -1.3434414 -0.9019582 3.3093596 6.507795 -0.48718303 -5.057166 4.332828 0.27360705 -2.293214 4.9969525 0.657831 0.96948916 5.898054 -1.7012674 1.7121155 0.31047815 5.9496493 -1.0053092 1.9835835 -1.960641 2.0886075 5.4248776 0.9184704 -2.9062114 -2.6211004 1.5096567 0.791924 -3.4099405 -0.92499834 2.125413 1.3257242 -2.7858455 -0.58547425 0.42868286 1.9623694 1.1440456 5.6920495 1.2967793 -1.3133227 2.593329 2.7513182 3.5078394 0.89705646 3.3420088 2.022486 0.8058976 1.005024 0.3811012 -0.36466575 0.44544715 -1.7475003 0.7467407 -2.1189814 2.1098173 -1.1190708 -1.7810656 1.7973057 4.22581 -3.708491 2.3038683 -3.1485455 0.8952904 -3.2654 2.605433 -1.7466124 -1.4048519 5.0941396 -2.91996 1.2447771 -5.649706 2.6736982 -3.1183114 -1.234933 -1.2867734 2.364046 1.4044327 1.352093 0.87788796 -1.6076868 1.0099255 -1.2418476 1.6237949 -2.9641557 -2.631461 -4.2716 -2.8733237 -1.1793164 1.029592 -1.8317311 -0.65125424 3.844058 -0.9888005 0.790454 -2.0784876 4.845846 2.5873106 0.6136622 0.8925594 0.50007474 1.2845464 -2.9214995 4.149748 -0.84852415 -3.744653 -2.8987648 1.86393 -3.1126037 -2.1768246 -2.5096812 0.3145046 1.9979539 4.4537086 -1.2931448 4.108956 0.009700671 -2.0051763 -2.60199 0.24365827 1.1083603 -1.4389135 4.8789 -0.03289682 2.2506266 3.6256337 -2.1298742 -5.0287933 3.105908 -3.483849 1.1736712 3.4276314 3.1370616 1.2222315 -0.97789204 3.3535373 4.5211997 2.6894562 1.6913103 1.2739583 0.33097202 0.8725988 0.052442655 0.1034886 1.5740964 1.5555243 1.521017	(2E,4E)-deca-2,4-dienal is a polyunsaturated fatty aldehyde that is decanal which has undergone formal dehydrogenation to introduce trans- double bonds at the 2-3 and 4-5 positions. A product of lipid peroxidation in cell membranes and a component of cooking oil fumes. It has a role as a nematicide and an apoptosis inducer.
24781	-0.8900027 1.0050359 -1.4046069 -0.04203102 -1.2573729 -0.88874066 -0.8077592 1.4489145 1.3225576 -0.17337877 0.8538397 -1.9886334 0.75763655 3.9163861 0.8341915 -1.3956398 1.1673187 -0.046044946 -4.031135 1.4564489 -1.40325 -1.5200794 -0.41833544 -1.0472713 -0.6062887 -0.50702834 -0.761673 1.5306102 -0.77693 -2.141211 -0.13695967 -0.33906925 1.9748275 2.3926435 1.06739 1.7268906 0.6644902 0.56895405 0.48689145 -0.90257823 0.3313865 1.1478525 0.13342065 -2.1081297 -0.67606515 -0.4134721 2.0196276 -0.53733915 0.74262846 1.3042585 2.1684246 -0.8046751 0.66264004 1.7356501 -0.14444056 -0.14795545 -1.05569 -2.2544236 -0.8418648 0.0956637 -0.5269003 0.05857359 -0.2364394 0.49260947 -1.1448215 0.26305056 0.32234025 1.8664751 -0.009336915 -0.13024691 1.2328722 0.6699029 -0.80434763 -0.9698281 -0.6247695 -0.5627315 -1.8640382 2.1835048 2.106373 2.621284 0.10431936 -1.495999 1.250215 1.1502261 -0.14655557 -0.39080483 0.27430347 -0.2762179 1.9545184 -1.7014478 -1.0186691 -0.934081 0.40444052 0.29599455 -0.22900644 0.86834496 1.068235 0.20497012 -1.0005752 0.06160392 -1.228973 -1.6823242 -1.7480012 -0.15007909 1.6130692 -0.08089477 1.0705281 -1.3261416 0.32116318 0.62066305 -1.2798018 -0.6573502 -0.91552836 -0.77031314 1.835732 -0.26495263 0.84962964 -0.72970784 1.2726144 1.8810508 0.83681273 -0.30428934 -2.1247702 -1.7443148 1.9401242 -2.4672832 2.7780404 1.001462 0.20495912 1.7560732 1.7101581 0.10601274 -2.6933084 0.5923791 3.4219005 0.98919827 0.78903127 -0.09529272 1.9112709 3.4992175 -0.294059 -0.9560627 -0.6767052 1.7684507 3.4342809 -1.2684782 -0.88585126 1.4077878 -1.4778414 -0.6954908 1.3997422 -0.72706527 -5.009931 0.14686969 -0.31384286 -0.2196029 1.9662151 0.4995963 0.09086212 -2.491414 -0.20622313 0.31177706 -2.3270543 -0.43459082 1.925372 -1.7948748 2.8229263 2.059787 -1.2910609 -0.36906898 -0.09966755 0.4050247 1.737919 -0.8308591 0.43275896 -0.72850794 1.6041403 0.96895343 0.48459393 1.3295587 0.7719246 -0.25887394 -1.5886358 -0.5267601 0.740891 -0.8081192 -2.2247171 1.505125 0.5560881 -0.37417608 2.2052515 0.72176903 0.13091198 -0.05756861 -0.873419 -0.36108214 0.61850333 -1.2483909 -0.44888243 -0.6956315 -0.4126147 -1.9306796 0.6306059 1.4567913 -0.21103317 0.9024946 0.2481963 -1.9012319 1.3953158 0.7458719 0.2500726 1.7685773 0.64872205 0.85603213 1.7337422 0.43177858 -0.00026778877 2.0611732 -0.4458254 -0.1537548 0.34108707 -3.2121313 -1.9059024 -0.5654012 -2.078531 -0.83302474 1.2807231 -1.5096961 0.3061098 -2.069239 0.72126687 2.9662054 1.2268289 -0.48124298 -0.7488593 -0.8781835 0.07140451 0.623259 0.37441534 -0.6311184 0.9357884 -2.5042026 -1.9867642 0.34395823 -0.06184809 -1.1292516 1.9277586 -0.14027312 -1.5490868 -0.39955992 1.4752294 1.3694018 1.4803662 0.39677095 -0.8630831 0.9128323 0.72786283 -1.4192221 -0.08492367 -1.7443073 -0.3756485 -0.5125704 -2.0753903 1.2939224 -2.6550045 -0.19996138 -0.55642843 -0.17119622 0.16974756 1.2199185 0.7382468 -0.68648094 -0.08138615 2.252879 2.0503297 -1.5467178 1.7691101 1.5263922 0.44332564 -0.8497431 -2.4510107 -1.7346125 -1.5966603 2.266059 2.1044736 -1.6671273 -0.6487769 0.06948905 2.003568 0.69950944 -0.10663015 -0.31490672 2.7427263 -1.7460542 0.552245 -1.6230559 0.39100304 -0.1862238 -0.34011123 0.79753625	Hymexazol is a member of the class of isoxazoles carrying hydroxy and methyl substituents at positions 3 and 5 respectively. It is used worldwide as a systemic soil and seed fungicide for the control of diseases caused by Fusarium, Aphanomyces, Pythium, and Corticium spp. in rice, sugarbeet, fodderbeet, vegetables, cucurbits, and ornamentals. It has a role as an antifungal agrochemical. It is a member of isoxazoles and a heteroaryl hydroxy compound.
6992114	-1.5968578 2.0950944 2.0570111 -5.6964855 0.9493674 -5.6179123 -3.394748 4.8117537 -0.99955064 1.4781379 4.259624 -4.732135 0.84403634 1.3387687 -0.55083853 -4.2498827 -1.2934369 1.0738266 -4.8098993 2.4018097 -6.5585046 -2.789189 -5.532361 -4.388737 -1.2820631 2.3976457 1.6501993 2.9543905 -2.766934 -5.8188806 0.15109417 -5.1265697 1.2249814 2.0644686 2.0553882 1.0242752 2.146974 3.1397996 1.2030256 3.7955918 -2.6526062 -3.2873678 -0.1522965 -0.40999207 -5.6513767 1.0245079 2.1778517 0.6775881 -1.4044664 2.3864815 5.601865 -0.6163198 3.6536763 3.4321737 2.4306152 -1.6794224 1.6454194 -1.7401704 -3.6564598 -1.195858 0.31887075 -2.0259829 2.9753163 2.1689131 -2.2489965 2.1606956 1.1157789 -0.57822907 1.8981978 0.5994924 -0.47628546 2.4867074 -3.946176 -0.8803957 -4.002471 0.49798164 -3.9093711 -0.06272605 0.87894624 4.571734 -2.6177955 -2.9247403 -0.17332599 2.7623804 1.1054826 -1.0507729 3.5256038 3.538178 2.9572647 0.25424471 -1.7808697 0.7839379 0.31262475 0.70506954 -2.4401207 1.0887035 0.40939894 1.1185445 -3.2578037 -0.4339706 0.43674225 1.4195818 -3.5449162 -2.6578043 -0.72002983 -1.697176 1.6682215 -2.7559717 -0.4063957 4.131374 -2.2535377 -3.623734 -3.5436122 0.15795156 3.7663455 -1.2138753 2.7823997 1.6403353 3.9962838 3.1578333 4.164788 -1.8515439 -4.1283054 0.43567103 3.2935247 -5.5685196 7.174271 6.5126476 2.4239478 1.8296272 5.396872 1.1321237 -4.711231 3.9444108 5.111223 1.3097776 0.60946757 -2.1224878 8.616563 1.7600476 0.5596737 -0.1938069 2.937682 5.165068 6.483623 -6.82304 0.81302524 4.420775 -5.148478 0.91014826 3.8449233 0.2656391 -7.6059804 -1.1649964 -0.98908675 -0.44380412 5.169643 2.8295698 5.5087357 -2.3340816 -5.881858 1.4463853 -4.825149 -4.8624306 2.1941507 -7.670563 7.420105 2.8264902 -4.608088 1.6363577 -0.047672756 1.8471241 3.3532486 -0.39914924 1.1029402 -3.7903805 5.4742393 3.6982095 -3.6954558 -6.286612 5.4251223 -0.32414183 -2.1055672 0.5717678 5.128898 -1.4711523 -3.8354018 3.1376228 0.26385283 3.3324323 8.552447 4.832391 -0.93552136 -1.9782958 -3.7154284 -0.01611001 -1.2552392 1.0006166 1.306196 -0.66468024 -1.5436223 -3.4144857 1.5984796 2.7956312 -1.8248043 0.571419 3.4691274 1.1724641 3.9734085 3.984153 0.52815604 0.77075136 1.3122159 1.9345576 1.0939993 2.1543746 -4.4700704 0.5053358 0.81555957 0.08914455 1.8613452 -2.0331166 -4.7871222 0.2720747 -6.3412304 0.06138052 0.5276019 -1.0870415 -3.3059154 0.047253713 -1.7849941 2.652444 -3.3778489 -2.190089 2.511459 0.9804358 3.3051503 0.1922844 0.26584017 3.134773 3.3316286 -1.5575666 -2.9419823 -1.7439733 3.2014117 -2.5679731 0.75715494 1.2959327 -4.631448 1.6699078 5.0211935 3.996912 2.1192677 1.3039927 -2.6355178 0.14691578 4.3572416 -5.484502 0.74679136 -3.162314 1.6587522 -2.8313878 -1.251608 0.3318739 -0.40601483 0.2874406 -0.5623299 1.9627972 4.5816097 0.08935833 -0.9967127 0.49917245 3.6865218 5.055464 7.3389235 -3.1815548 2.0565283 0.3596534 -4.6051464 -0.998032 -2.3384478 -0.85922146 -3.871272 1.8197254 5.79861 -1.5945749 0.41200244 -0.6616421 2.1219034 -0.70879006 8.033542 0.8504464 4.1051555 -3.923145 -0.47836718 -4.3676114 -0.48956364 0.69207716 3.3401043 1.0690416	Anserine zwitterion is zwitterionic form of anserine. It has a role as an animal metabolite. It is a tautomer of an anserine.
44237193	0.94012153 5.8363442 -0.8573139 -1.6030807 -2.450347 -8.628671 -2.6749263 0.5251163 3.0134037 2.9900777 3.5488815 -4.126417 -1.7150862 6.4426503 2.2519855 -0.8683062 5.291805 -1.1124356 -9.458955 4.555473 -3.9080098 -7.8695216 -4.469683 -3.478926 -2.51124 1.76672 0.5642308 7.0503516 -0.6387806 -5.1547713 -0.5852321 -2.3999066 2.6162133 5.085973 5.953264 2.058453 -0.6162185 3.5690265 0.029317819 1.4752643 -5.2967734 2.7276483 3.7594895 -3.3500082 -0.42299846 -1.8345002 3.0716233 -1.1824349 -2.905322 5.06287 6.2369723 -1.7536526 4.5054255 2.6874478 2.6824267 2.7830377 -3.6900322 1.0904039 -2.6391625 0.27437288 2.4313025 -2.734494 -2.3510036 3.606106 -2.771532 0.4829613 1.652788 2.952856 -1.3483346 -1.2459499 1.0762049 2.0760117 -2.8341424 -0.4390884 0.7169581 -3.3462634 -5.736579 6.335238 4.654284 5.1620927 -0.9058135 -5.47273 -0.5873471 1.9264055 0.8342962 -2.2401671 1.9767604 -0.94926405 6.2547703 -2.182399 0.12495473 -2.8465104 -3.3231232 1.6280578 -0.76203436 1.6061764 2.9025824 0.29073384 -4.375734 -1.8121365 1.4874445 -5.5212154 -7.0863123 -1.0376573 6.1551685 1.6593416 -1.4619343 -3.266902 -0.549548 2.8867679 -3.4853659 0.4659551 1.1564813 -1.6975007 9.076518 -3.9509912 1.3569193 0.031451777 4.3691406 5.7128763 3.4592364 -0.88778234 -5.757375 -2.912412 6.4700017 -7.9783936 7.367066 5.28904 -3.1760333 4.4128966 1.8742541 3.1782763 -9.1823225 4.688859 11.163016 3.844144 1.5875477 -2.1439776 6.198058 7.691184 -3.2465153 -1.1843486 0.9710312 3.3945017 7.1101785 -3.9855254 -4.749248 4.036813 -4.4979925 0.374412 4.3892035 -0.56223077 -8.767246 1.308452 1.0154288 -0.18529229 7.396146 1.8040729 4.0007987 -4.7037926 -4.6335926 1.0014167 -4.4901996 -2.295447 1.5592123 -3.4463081 12.1214285 2.6519988 -6.220864 -2.703918 1.0550842 2.605095 4.6912923 -0.79016244 -0.51002485 -1.2338932 3.2716808 4.264283 -1.273525 2.0176666 -0.19120441 -0.06443475 -7.9824214 -0.7403684 1.7656213 -1.7190065 -3.7275548 1.3253554 0.14923829 -0.046531066 6.673484 1.4153198 2.3472822 0.8572326 -2.5447648 0.5987094 5.7236524 -0.1537293 0.06592147 -0.62554926 0.84310687 -4.2738657 2.1281228 6.1969934 2.677729 2.3595953 2.4588282 -1.4728968 4.082509 4.3163295 0.29501635 2.963549 -1.5631473 -1.5437727 2.6567216 1.6716309 -1.9482517 0.62256587 1.5751531 -1.5257251 2.666355 -6.1267853 -4.3054366 2.100495 -4.064614 -4.0547104 1.7956005 -0.81951183 1.8923341 -1.1103705 1.7853632 4.6095567 3.2068982 -0.37565678 -1.8920909 -0.2233881 2.0949252 -0.21851991 -2.5278642 -3.8503501 -1.5981939 -4.469646 -6.3794928 1.1064255 0.64225715 -2.833036 3.4650047 1.4710307 -2.9647965 -1.9091976 3.501607 4.031803 -0.96576524 2.3374639 -0.47339657 3.6207778 2.6117482 -4.5564976 0.02574128 -1.7193651 -3.7182581 -2.310479 -1.9274344 1.9707007 -4.7158184 -1.9533558 0.945774 0.8243083 3.057505 0.8442858 2.279915 -0.24492599 -0.2503967 8.282535 8.817015 1.2905006 2.0903754 1.6103619 -0.6517725 0.69312656 -6.1887136 -5.5541754 -2.4567785 3.5179129 4.0463896 -5.622182 -2.9096222 -1.5281872 6.2229176 1.9182999 2.258578 -1.4198554 10.48959 -0.86039925 0.022415929 -8.769897 1.8291765 -2.5311923 3.5558734 5.0676584	Cyclic dehypoxanthinylfutalosinate(1-) is a benzoate anion that is the conjugate base of cyclic dehypoxanthinylfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from a futalosinate. It is a conjugate base of a cyclic dehypoxanthinylfutalosine.
24755582	-5.683634 11.179564 -6.3294625 -6.1476135 4.2917323 -15.542151 -15.208492 7.9768124 -11.349373 3.384 8.231806 -11.807397 1.0449822 18.1478 10.297601 -4.326879 5.709439 3.2679338 -18.396784 8.117599 -9.654663 -0.7422654 2.7467945 -13.99502 5.5576143 -2.702668 -6.177825 14.742243 -3.0210624 -6.794231 -5.1375384 0.67487466 7.262724 2.679853 -2.3982008 8.881557 4.6090107 2.2082922 1.533205 -3.33795 -3.6972518 3.982535 2.5269406 -11.680362 -2.5293226 -6.5238633 20.52225 -8.922851 -1.7107165 6.0193214 15.034769 0.42544544 7.0534234 8.19428 -8.333926 -2.6157086 -9.505671 -14.537345 -12.258305 0.015134659 -4.265089 2.9716268 -3.109447 -0.9044241 -1.7128911 7.594251 -4.7845707 -0.08792935 -7.4756694 11.402658 2.3617916 4.3890076 -1.412338 1.7845404 -3.875977 -3.3905926 -8.292435 15.789024 17.073483 16.983109 6.7153606 -6.7833347 3.609003 -2.5177436 -6.4611964 -3.957553 4.6910076 -10.012501 15.314277 -4.1521215 -1.863071 -18.87848 -2.824121 -1.2068176 3.9839332 3.9912186 -3.3640556 -0.7829347 -14.280991 1.9170266 -8.012554 -10.031768 -10.934335 -6.2856865 10.225095 2.612197 0.028824508 -9.4366665 4.3646626 0.81885207 -6.5219326 -10.809999 -8.704488 -6.1464396 15.806185 -9.498754 9.187302 0.9423631 4.8873215 12.559774 3.6944282 -1.9736099 -11.418111 -1.9440018 20.129572 -11.300022 5.7789226 11.771519 -2.186051 1.0961607 11.797569 1.2958887 -16.538378 0.25443226 13.721613 11.205294 -8.171093 -14.966512 -1.3348738 12.183906 -5.9444017 -0.68267024 -1.610267 9.540991 21.396313 -10.07036 -2.769405 -0.025462605 -16.394674 4.9494452 24.581985 -16.98636 -31.633034 5.8454566 -5.811833 -0.74844575 5.8380184 -2.2278395 -4.395104 -17.667213 1.4223725 -2.1309133 -7.0030556 -4.598652 14.324276 -5.6153584 19.750454 6.753271 -3.2504876 -8.792536 -2.5937397 -4.418649 14.964327 -5.6754975 10.254039 -10.100286 7.3201365 -5.9877954 -12.285629 3.1550522 19.229712 -0.014341872 -10.684608 -7.0352764 7.624171 0.24584033 -18.733904 8.024219 -4.670558 -0.12538694 13.664983 -7.9298677 -2.253719 -4.290935 -18.194489 -7.2887573 8.065871 -1.6745747 -3.2834802 -1.7145514 6.2218347 -25.303051 4.519026 2.4914486 3.9444811 4.1755433 -1.5187936 -5.894291 15.319919 4.7033834 -5.6613374 23.606447 2.8917067 5.392555 12.733309 3.035358 -3.3235862 8.901974 -1.500581 -8.717912 7.3193874 -23.434124 -12.740538 -8.042525 -15.153071 1.957362 17.52724 -9.727626 8.449474 -10.487423 7.458956 22.470165 8.972648 -4.361965 -7.908725 -3.126708 -7.8134785 -0.24184969 5.5674686 -2.9043353 -0.36997712 -15.797463 -10.860866 1.6014525 -2.5340085 -8.459795 10.1203165 -0.5505743 -10.428932 5.897176 2.1390119 14.48773 13.99409 -3.5392175 -8.165794 0.03263379 10.300392 -11.096198 3.34346 -17.201334 -3.717484 -6.092694 -15.314659 8.419268 -17.411081 -1.883532 -5.053589 1.0513167 1.3641162 12.162422 7.5474405 -4.5387588 2.9893525 23.886284 26.6707 -9.147338 9.34331 12.832561 0.6564459 -3.8714504 -19.688658 -22.749268 -14.153264 17.115906 6.1462026 -8.736305 12.280901 -3.9528441 12.970794 -0.98484457 -0.9328587 5.1629076 15.113034 -7.1868806 7.397269 -6.9659643 6.3118157 3.0715067 2.6543777 12.06207	7,10-bis(4-bromophenyl)-8,9-diphenylfluoranthene is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by phenyl groups. It derives from a hydride of a fluoranthene.
22297418	-4.060762 4.8086333 0.67193925 -2.023072 -0.9987449 -10.086365 -7.7969546 -1.9909083 -1.0721049 4.068548 12.387288 -11.493155 0.7529664 15.123419 8.883624 0.6075158 6.5575724 0.3630674 -15.171065 8.88846 -1.9152594 -4.6194153 0.82605064 -7.7741323 -3.4034793 2.1467113 0.3497535 14.335557 -1.8504539 -2.5241466 4.5154157 -3.9859462 4.60008 6.4972296 5.123238 4.033331 0.43062356 4.47706 1.0925202 -2.8997264 -1.7929158 2.2482307 -2.5315742 -8.228422 5.2279696 -8.035634 6.799905 -6.144853 4.2209997 7.0169115 6.646227 -3.2659788 5.6231904 3.3486495 1.7795311 2.1325572 -6.906221 -0.70030034 -3.2961063 -4.016231 -4.729017 -3.3886068 -5.297891 7.424435 2.0966747 -5.986046 2.6738436 1.6316047 1.875922 0.043632314 2.8740892 -0.64411986 -1.7943292 2.2183208 -1.7535789 -4.0706224 -11.192205 14.952316 8.847308 7.587289 0.42000973 -4.531761 -0.84328395 0.29910815 2.8503118 -1.8776104 -3.909838 -5.4262614 14.324659 -4.936974 -2.258166 -4.8122125 2.9512851 -1.3739667 2.7453861 1.216072 3.3103213 2.5345314 -2.0225055 -0.890661 2.5852227 -9.032859 -9.135655 -2.0935082 2.988571 5.152036 0.22297469 -7.562278 4.983321 2.224229 -4.4630895 -0.77250946 -5.298135 -3.968387 9.242332 -3.9685173 -1.1243516 0.8797357 2.9134097 6.69951 8.637947 0.74629503 -3.2831182 -0.4505209 10.221118 -13.978897 9.594111 6.4109607 -8.07049 5.18883 2.075251 0.29018217 -10.398456 2.5998456 12.460722 6.7413273 0.3108682 -2.6293876 6.918635 10.349928 -6.9652267 -0.40075198 -1.1456162 3.4999006 11.915459 -11.619752 -3.7181864 2.8262362 -8.339789 3.5048156 7.475077 -1.9241871 -16.997955 4.004353 -2.121756 5.665989 8.284545 2.0330164 6.5232873 -8.9291 -9.371854 1.5366057 -2.002063 -3.3979154 11.241197 -2.141823 11.915208 8.964176 -5.1586337 -3.3018618 1.6018909 4.6596413 6.431799 -2.5398278 1.655865 -1.4796419 5.27951 5.7278214 -5.361608 1.8825836 1.7584206 -0.51517737 -9.371391 -5.2764907 5.1257744 -4.4783754 -5.2080393 1.1956183 1.4230366 2.3870428 1.7133012 -0.7811218 2.6269248 1.3315351 -3.5757792 2.4428499 4.926274 -4.7241955 2.3320835 0.9834764 5.73786 -4.142071 4.5554395 5.4142165 1.9259359 -1.9089923 -3.6005275 -2.9114268 4.441864 3.2579806 -2.723721 5.098212 1.1592399 -6.169504 3.4545908 0.9733268 0.34453273 3.9867408 1.5710506 -3.762237 5.2891927 -7.182619 -6.9114757 2.157425 -7.2815485 -3.618555 4.4438434 -1.653472 0.42526102 -3.1700275 6.455407 10.218128 1.5580907 -3.3015323 -2.8741856 -0.04059621 -1.473109 0.44113946 -4.2390842 -3.7937963 -1.1506143 -6.28143 -3.3063643 -1.1721938 2.9363554 0.95321333 1.3837662 -0.8059828 -2.6896415 2.3187222 1.4579957 7.6776547 4.542251 1.3284228 -1.5492054 -2.2359147 3.1091533 -7.972493 -1.9863869 -4.6129766 -2.6629846 -8.571462 -4.6057014 2.6487489 -6.8575964 0.690766 0.16692513 1.5228366 1.6080302 3.623865 1.5358897 -5.646547 0.87907094 8.331998 10.021009 0.4003782 5.00093 6.0677986 4.9934072 -0.68797994 -13.014818 -3.8203435 -8.875268 7.1298532 10.08512 -5.4326735 3.6564882 -1.2076588 9.067306 1.9608465 -0.25620195 0.9366919 10.707863 -2.472105 4.5396686 -6.185959 0.4294837 -3.1645517 3.8166218 7.8108206	Simulanol is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of 1-benzofurans, a guaiacyl lignin, a member of phenols, a primary alcohol and a dimethoxybenzene. It derives from a coniferol and a sinapyl alcohol.
3549980	1.6936198 1.3466439 1.1086956 -2.9306383 -0.70624804 -2.0993662 -0.7506143 1.6882491 -3.1235907 2.0733318 2.9767356 -4.4961586 0.8720254 -0.59196436 -1.523628 -2.5399756 -0.71323 -0.31044495 -2.295818 0.09888993 -3.7582102 -2.8767807 -0.59690416 -3.9096537 -0.9393604 1.4037018 0.9827036 2.419586 -1.7823446 -3.5399094 -0.9440124 -2.935174 -1.0377128 2.498301 2.3509088 1.737104 -0.96032834 3.0198147 -0.2791055 4.3887587 -1.1875085 -2.4669933 0.43985265 -1.2894827 -3.0058956 0.82281125 -0.29886907 0.87584054 -0.3323462 2.2225454 2.9150748 0.900512 1.2641745 2.6694312 1.6506947 -0.8756677 2.0629492 -1.3264835 -0.83596724 -0.589238 -0.6815299 -3.3720894 1.5549409 3.9153314 0.99117047 2.1085513 1.0767924 -1.5585973 1.5920967 -0.26900122 0.4802047 0.43353042 -3.3587806 -0.08966882 -1.8648126 0.10102469 -0.8679582 1.4648814 -0.23648985 0.48450103 -2.4827626 -0.90889895 -0.25647324 2.515749 1.1709881 -1.4452703 0.9488113 1.6587305 3.098559 -0.06440677 0.64518034 1.7590473 -0.08884159 -0.16677713 -0.6150881 1.7617694 0.54682654 -0.025155002 0.73525715 0.780598 1.6377885 0.96383417 -2.0207884 -1.226623 -2.7811344 1.2578648 -0.32734782 -0.07076837 -0.62046325 2.9841976 -1.8737559 -0.79492116 -3.0508857 -0.4630279 0.5646367 -0.18905616 0.7696101 1.5651053 2.9712455 2.1595812 3.5424118 0.39669842 -1.5164351 -0.8163036 0.13409172 -3.1540804 3.0975063 4.381867 0.11575365 1.0011919 4.6170816 -0.83355933 -3.3268995 2.316713 2.412433 0.32636875 0.5615214 0.61142534 5.574797 -0.43839657 -1.7415402 0.00962916 -0.3956753 2.830298 3.3320458 -4.2553897 -0.13355401 1.7343549 -0.83524716 1.5197079 -1.231785 0.21263923 -4.0690703 0.91797423 0.18296278 -0.66224605 2.6755526 2.354205 3.205995 -0.1476974 -4.0464573 1.3354211 -1.015399 -3.5982738 1.4791093 -2.3906596 2.5182927 2.2397144 -2.908991 1.9710408 0.93259877 4.5233884 -0.61574775 1.5841086 -0.8109982 -0.7659832 4.244008 3.1732886 -2.571842 -5.6864576 2.2640338 0.54491645 -1.90644 1.3815106 2.4792752 0.4287784 -1.7078313 1.1301008 1.8152233 2.813855 1.2032487 5.0301466 -0.5285694 -0.61667645 -1.1331532 -0.0219782 1.3605534 1.7674767 0.46901816 -0.13383731 -2.045011 -0.33674192 1.0322465 2.4329545 -0.4116869 -1.2263968 0.9147885 0.3734979 1.2500885 2.0193558 -1.6625729 -0.57226896 0.80669665 -1.711352 1.1964924 0.23566985 -2.3930016 -1.3896182 1.9646009 -0.49593097 -1.037805 1.985615 -2.4531262 1.874775 -5.9854217 0.4438569 -1.308026 0.18483874 -2.6109557 1.2158675 0.5934274 0.8927685 -1.6709902 -2.4231923 1.970622 0.12545541 3.2918055 -1.1342696 -0.9382857 -0.05300525 0.49467885 0.2873561 0.82505715 -0.6497917 1.509088 -0.66870004 0.48322916 0.23125052 -2.2630723 0.8242035 2.3507032 0.96070194 -0.5388462 1.6970031 -0.09620528 -0.8350431 2.7173254 -1.193436 -0.6192348 -1.1679928 1.5000474 -1.4915161 -0.74766064 -1.3634349 1.7577401 2.049496 0.69007194 -0.9868509 3.3814123 -1.023349 -0.326378 -1.6468517 1.8000336 1.9615316 2.0869553 0.6009613 0.49018443 -0.014156759 1.0495903 -1.1290697 -2.6596732 -0.034735613 -1.4207963 0.22569755 3.3230915 0.96701646 0.79979753 -1.5998312 1.7211863 0.9052653 4.8880005 1.8070505 2.9417012 -2.401639 -0.20241933 -4.20158 -0.12068074 0.4298411 1.5764575 1.968027	Valproate is a branched-chain saturated fatty acid anion that is the conjugate base of valproic acid. It has a role as an antimanic drug. It derives from a valerate. It is a conjugate base of a valproic acid.
5284373	-17.182232 4.3704286 -21.30031 6.102741 -21.24941 -19.845581 -5.257716 -5.483108 0.6899835 5.2150702 1.8733747 -36.370945 -5.550997 28.738745 -10.807868 -3.5246964 9.1489935 2.6298633 -30.656586 10.409659 -21.294899 -7.8053474 -14.379681 -12.270798 -13.779951 -1.8709216 0.858982 32.853188 -14.297266 -18.942802 5.5167265 -20.393454 -3.6251757 22.51268 28.591593 6.955081 -6.4914937 -10.852331 -22.469826 4.690176 8.9006 2.7239497 -8.419779 -10.518102 -25.353937 -16.050829 10.366125 9.995347 18.731806 13.144703 15.787954 -7.469242 9.578265 11.041114 -8.2967415 -5.1652803 2.524785 -3.9260008 -10.70986 -12.813343 -2.9127595 -10.294719 2.3342319 28.04228 -9.220917 -4.71321 24.867725 24.463078 1.840418 0.8286309 -6.1434946 11.470413 -22.063154 -12.934915 6.78703 -15.883386 -21.645208 30.784399 21.521135 27.739187 0.5925299 -3.1579201 -2.5196986 31.837673 3.3908167 -6.611225 15.001069 -6.408185 40.262283 -28.611752 -9.448792 -5.7389936 7.2077684 1.3465656 -18.331753 32.003742 -0.7219543 15.071687 -2.2076974 3.568737 -3.5378501 -14.543391 -24.12303 6.8044534 15.737212 2.5024383 1.6961612 -5.1951985 -15.87108 28.547329 -8.795705 -21.095503 -31.912195 -15.1030035 22.190685 -3.9191306 4.6808696 12.450923 18.336397 21.10374 0.27846798 -0.2669768 -14.496543 7.832933 17.266703 -29.77102 43.11947 21.741068 -0.5826033 22.439623 30.17163 -16.961351 -29.894827 15.674143 30.237879 -3.2665167 15.919346 16.797464 20.995193 21.289667 -10.712869 -9.697571 -10.3716135 13.475671 29.584486 -10.234332 -11.4306 22.251293 -15.2077675 -10.732744 1.8424822 -13.520415 -56.834743 12.122117 0.30492827 -19.623814 16.727255 14.27115 18.878227 -18.854225 -15.050589 11.805279 -38.86431 -14.042039 2.3432772 -14.582128 35.437634 24.756266 -15.255647 -18.808252 -5.2072864 31.294662 19.303726 1.4057586 -11.289004 -21.22224 14.45756 39.00877 -19.961063 -2.2849243 2.8129618 3.821757 -10.637493 -14.080067 19.997787 -19.423555 -5.880929 28.149603 12.305931 13.746429 16.983513 16.940466 9.432513 -9.29951 2.6286077 7.6824713 6.1449137 5.1603074 4.7725515 13.863098 8.299653 -15.544783 7.22502 15.844967 5.032842 12.151855 13.503912 -23.800909 2.1708677 -2.325423 18.196095 -7.0653853 5.717002 7.1212997 3.1963377 14.428399 9.775187 -0.27650225 -14.55378 -2.2482874 9.657233 -32.709106 -9.60485 -3.4882355 -36.846184 -8.722589 -4.373968 -11.266264 -16.836164 3.3002992 10.958979 11.747417 3.659012 -3.3792105 12.282839 -8.196234 12.8341 -2.7139742 -2.4711657 -8.904975 -10.07678 -12.753078 -3.0746336 -0.2953794 4.273829 -4.1521277 1.7109106 -0.53695285 -10.982548 -4.426429 32.120148 18.456562 -5.3869042 7.0823474 -13.7913 6.352671 12.410088 -10.663089 -2.7317777 -0.09588632 -0.8398036 -9.912837 -30.927818 -3.2215285 -13.376921 8.703141 5.5469046 5.272995 15.602829 10.969526 10.037518 -34.8314 -14.2197895 18.447964 19.654577 -8.273071 8.896854 10.444242 -11.476698 -25.392927 -43.019794 5.2834654 -20.760439 21.307705 22.393341 -7.6325192 -14.610652 6.906965 25.129686 8.223315 5.413041 -7.6560364 39.531822 -25.222622 -6.4398146 -27.829552 -0.08309575 -0.8883482 -7.4363766 10.480758	Cyclosporin A is a cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle. It has a role as an antifungal agent, an antirheumatic drug, a dermatologic drug, an immunosuppressive agent, a metabolite, a carcinogenic agent, an anti-asthmatic drug, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and an anticoronaviral agent.
42607428	7.3836813 11.501554 4.9931846 -12.898616 7.467254 -10.731369 -6.7122946 10.467547 -10.781252 8.358922 16.723682 -15.316426 5.078749 0.21975839 -1.1002595 -9.2957 -2.41376 12.717253 -23.172636 0.38882375 -9.54258 -8.201559 -0.16678032 -23.264595 -9.687549 15.354965 -0.8864694 21.583307 -12.148329 -13.733904 0.8384197 -10.429198 -4.421081 10.546928 18.322544 13.254782 -8.34621 29.791311 -3.5344477 11.808684 -4.834794 -17.935595 -4.538819 -7.3307667 -22.064074 2.4100559 -0.8794043 3.942232 -1.5927129 8.264289 17.766174 5.691557 14.732966 8.407485 12.055146 -17.177542 1.7212517 -2.8892703 -1.5638978 -9.298036 -1.9673593 -22.016525 3.0267558 25.826126 11.633492 3.1032329 0.45280194 -4.9037127 10.711015 -8.425018 0.46650648 -1.8030698 -11.160642 12.762528 -2.877796 4.8289013 -7.938412 13.828224 4.7884145 5.5811076 -12.024716 -1.7058415 1.0657595 13.9517565 2.323766 -0.5636694 9.388261 7.1636887 26.551992 -12.589365 2.8864524 11.32097 15.256174 -5.2256126 -3.286803 -0.43815812 7.231588 -0.9052437 13.213939 14.850845 12.233432 9.92543 -8.909728 -1.4590144 -21.333418 9.628176 4.1260753 -2.1678152 10.19851 21.862265 -12.819147 8.117936 -20.965544 -4.129677 5.3504753 5.759939 -7.3668647 7.4393706 13.359267 17.776272 27.531336 4.9185796 -12.815825 0.21509595 10.641305 -39.639893 19.959375 27.21084 1.523998 18.12938 22.891598 -16.27866 -9.707948 9.018977 15.732238 -3.3700376 10.388499 5.204575 28.323557 2.384482 -13.21833 3.37262 1.5477468 8.949332 25.041279 -31.458618 -6.9151206 25.11742 -18.933987 1.3613752 6.8830647 0.13401052 -19.456852 4.8437114 -10.403306 9.369208 8.948447 23.668732 32.781097 -2.9157128 -19.876442 9.020535 -13.298522 -15.450858 18.579195 0.6030183 10.496867 21.185184 -10.34973 16.387089 12.952673 21.341402 -2.2163932 3.3766956 -4.572973 -1.2398746 32.72214 8.453246 -21.303823 -24.015182 2.02923 5.1649127 -10.457241 -3.2613714 15.127263 9.442422 -7.189883 2.2709308 9.493561 16.155231 7.2530646 29.856382 -4.094344 -3.6194522 -0.18138441 2.9900477 3.3360422 13.248667 9.018419 4.5870256 -14.435234 -1.8385997 7.058291 5.337302 7.93768 -11.542932 1.2310104 -2.459314 2.8712401 2.6707742 -10.95802 -1.8779294 8.936581 -18.230396 -2.0618973 -1.700635 -9.711317 -1.3886249 21.636183 -7.125525 -7.66763 13.420998 -11.175561 8.082487 -36.3405 1.9895669 -12.641421 -1.4801911 -9.563852 13.210837 5.280518 7.428842 -9.055161 -12.061987 5.0766063 0.70815235 24.971758 -1.9032595 -12.026531 -1.2343283 -2.369338 -4.33991 7.777381 -7.880301 7.6684523 7.6147695 3.0262525 -3.7114823 -6.242303 17.427319 9.968527 1.0872751 0.30412108 2.583593 4.331576 -5.1354833 12.488151 -15.584011 -14.495919 -9.670599 6.6522007 -11.121255 -1.6142172 -11.046398 16.441383 -0.11645739 3.0819283 -12.768997 15.65562 -6.9748945 -11.554739 -5.9829955 5.7188087 3.5499156 4.2922015 25.918703 -6.594514 -10.562284 15.479611 -9.521483 -7.4286313 -2.5673168 -10.060083 -3.4656472 17.738998 9.688639 5.6464086 -6.390732 11.643466 10.339776 17.055326 7.5279512 12.181094 -3.3965409 11.928677 -13.256468 5.1666956 4.300069 7.481499 10.976102	1-[(1Z)-octadecenyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alkeny and acyl group specified at positions 1 and 2 are (1Z)-octadecenyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid.
126456440	4.546842 28.174685 2.921047 -26.379768 -8.323806 -36.554424 -7.127611 19.922127 3.5066855 27.458847 28.367397 -21.742207 6.012106 13.524247 14.154353 -23.709408 14.093725 -5.0125637 -62.30653 1.353442 -16.408154 -36.269115 -27.451214 -33.650528 -26.032042 2.5960364 11.410302 52.48309 -17.545624 -31.266068 -2.571918 -7.6758304 4.238685 19.741213 47.644264 18.062605 -4.94291 31.193138 -2.0164473 1.3193125 -1.9215738 -4.104126 -5.314529 -25.715384 -31.607937 11.741238 3.377497 12.980928 -7.8353286 30.569008 39.228966 -12.078043 37.192352 28.295378 37.854923 -13.97342 -8.40284 2.8468564 -15.720139 -26.069065 20.731352 -30.42991 12.066561 40.24673 -15.939986 10.781181 19.658195 -9.505416 25.380243 -6.0927067 14.734675 21.233282 -48.794216 12.768558 -12.622943 -0.44959453 -42.205826 18.94428 13.101305 -5.421032 -29.913263 -11.933769 -13.356941 12.905112 10.381876 -6.3683443 22.4268 6.244711 36.653034 -9.794383 -6.6413956 8.7363405 26.201324 6.994188 -8.314122 1.5803894 31.844301 0.2316092 14.382941 -4.2093234 27.1414 4.384418 -36.746994 -16.672663 -10.5985775 7.8659687 -6.5238314 -4.549762 19.299986 26.18678 -24.282206 4.785848 -33.50253 -4.407383 14.587873 -14.610277 -21.567965 11.992165 29.714245 40.197403 40.640244 9.157642 -4.320725 8.968791 17.145885 -65.392 49.377724 43.82765 -15.0538225 38.734867 21.919945 1.845629 -43.88886 37.80803 51.510628 -4.6023164 6.3786864 6.0488405 75.45126 37.230423 -25.503382 -4.169376 -3.751864 28.611876 49.12638 -77.84067 -9.136568 39.086506 -53.273327 8.167534 -1.1963718 6.597709 -59.76063 18.567478 12.503837 3.083755 39.109318 53.56919 69.435684 -22.535715 -59.844254 12.198404 -25.818165 -28.06351 19.99689 -9.428568 38.985992 33.897797 -39.527393 12.289092 24.28844 47.345856 8.1604805 2.3975487 -23.419344 -12.267885 59.756905 43.32936 -13.4842825 -26.422024 -11.519405 4.987877 -34.092525 -0.809816 25.481205 6.2865987 -6.8998804 -3.9618497 9.689639 8.302784 10.970776 49.142803 14.837524 -6.4364443 0.8827768 11.374121 23.669935 3.3755636 1.4148914 12.960833 -12.703602 -2.904894 23.594683 33.804794 9.423209 -4.130713 4.005275 -8.677074 12.427196 15.678173 -12.347824 2.215951 -6.9498 -24.924425 -0.29178092 4.0703635 2.336798 -0.079475865 39.98415 -10.482388 -6.931483 24.450956 -21.383835 24.378094 -45.31746 2.397963 -21.983812 12.129012 -2.1678548 16.811056 2.405659 15.643145 -12.984427 -18.72695 12.545754 0.581441 28.574005 -18.439234 -29.80006 -29.447159 -1.2419178 10.950409 4.240993 -22.426243 15.028719 12.172261 -2.0059946 -7.1702147 -9.918652 24.04498 16.186583 3.2656863 1.1137692 9.533463 9.754449 -0.16396025 15.549003 -36.9233 -15.818149 -2.618359 -4.7319665 -35.66668 -6.1546745 -6.570957 12.485632 11.761752 16.727665 14.579138 28.130701 -17.735546 -9.952004 -1.8668755 15.308878 1.2665055 27.31894 42.723316 -5.2125096 -17.897388 21.545822 10.814891 -20.38928 18.654562 -20.128088 -4.374175 36.54218 -16.056652 -7.433074 -10.731714 41.02542 20.346668 35.523952 2.5689397 36.9535 -5.1906343 6.8637486 -36.55733 -7.646584 13.689465 19.275955 16.626818	4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate.
50986072	-1.0491813 2.872205 -4.7675257 -14.927116 -7.884944 -5.3211274 -7.186558 6.3217974 -5.7516437 11.352302 13.554989 -11.76669 11.889149 12.652061 9.826432 -10.524714 10.549997 0.60298276 -23.815422 -8.254451 1.4394921 -10.061742 -3.8157492 -17.448734 -4.8533 -2.7456615 4.913039 29.736048 -9.092878 -9.61095 -1.8956252 -1.1633015 6.49209 5.2382293 13.907449 10.037793 -1.1066638 8.25427 1.5063772 -1.3010548 9.831258 -5.9054623 -0.8839556 -16.05422 -10.166648 3.2970142 3.5959842 0.004591793 0.9584745 11.68128 12.430103 -6.6258707 14.731507 16.468481 7.545043 -2.623843 -8.087958 -6.6471324 -2.9096518 -10.962384 6.042749 -11.526277 -0.60077167 18.308567 -6.724353 3.4757948 5.028368 -3.6676936 11.407468 2.1069534 10.090867 4.376576 -17.23978 3.1376271 -6.3690658 -1.1513128 -12.398446 8.719358 11.282222 -3.8567207 -9.468704 -1.7352548 -4.923675 7.1109223 4.1522155 -0.7084257 0.044088423 -6.275103 14.584586 -4.804212 -3.7063394 3.7928557 15.795065 1.4261351 1.8078898 1.427808 9.136033 1.9269701 3.6292932 -2.442503 5.1311116 -6.9630947 -15.098534 -8.077247 -5.632873 9.008367 -1.403509 -5.023474 10.131335 4.274958 -6.7497888 4.0231013 -19.164217 -3.582464 -3.1081665 -8.762825 -6.019857 4.687532 9.131366 21.499887 15.962189 3.0997944 13.392333 5.1225433 5.827896 -26.87417 15.206892 13.902772 -5.761167 14.111435 10.516651 -3.3835962 -18.336853 8.061478 18.295298 -0.8929969 -3.444463 4.98692 30.617222 17.909954 -14.618611 -1.0772405 -4.7604475 12.519388 11.9705925 -39.309307 -5.3253627 3.4980342 -23.73948 4.1101885 -6.3728065 -2.2508209 -30.817417 12.5664215 4.7846317 -1.5681521 11.746252 18.597378 24.215986 -13.438514 -24.883472 6.992221 -3.1560354 -16.23008 8.956222 -2.7544491 5.3912177 19.70975 -11.031126 2.2902298 5.853583 16.505411 0.34888846 6.1770935 -8.455883 -5.5531693 19.186111 15.37392 -11.820331 -8.4100275 3.1184824 -0.4571135 -15.43078 -3.6254678 15.434906 2.441016 -11.381495 3.3378425 1.3072734 6.102122 2.036713 19.6299 7.281782 -5.957833 -0.14277801 2.628437 11.606342 -1.625544 4.437442 6.5583816 0.23592985 -1.6341208 9.054589 8.838714 -4.141278 -5.1113353 3.7674308 -7.253732 6.8299365 1.2742372 -11.862194 9.317257 1.3719672 -15.786468 8.844328 -4.761799 5.0411882 0.37685734 12.567952 -4.635859 1.2340946 11.900261 -13.733458 7.8360376 -23.198557 8.8385315 -1.7181466 2.5712698 -0.19193164 1.5006841 4.640151 7.3633537 -6.631155 -11.428385 4.911608 3.1609402 4.1462507 -8.687064 -6.470632 -13.570115 -2.3398485 4.613158 -1.1506867 -6.399455 -3.5911803 6.020618 1.5829084 0.0004002601 -6.507807 14.671161 4.2883 0.87379324 2.701306 2.3979795 1.073075 -6.708146 9.487278 -12.081027 -4.1891074 -6.8686337 -2.833684 -19.892426 -9.899694 2.9834607 -3.0514073 12.929489 6.106068 6.585686 7.0641737 -1.1797895 -6.180635 -6.279596 7.6676755 11.306742 2.6656923 8.583562 1.4469134 6.4462624 8.963387 -1.533378 -22.59115 13.641177 -13.862967 -0.59645844 13.5133295 -4.4569745 0.09780994 -2.0828323 19.890549 12.233461 13.694256 7.468878 11.729889 3.217227 -0.2545779 -11.320397 5.084358 5.93389 4.928848 4.3695893	6-methoxy-3-methyl-2-all-trans-heptaprenylhydroquinone is a 6-methoxy-3-methyl-2-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-heptaprenyl. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.
51351749	-1.8857484 15.426017 3.1509433 -10.533844 -1.7592597 -32.49158 2.282754 7.4034567 13.401113 14.910835 7.91861 -14.026132 -6.5354824 11.770404 10.113952 -11.526959 11.341456 -10.984794 -45.080383 12.685144 -11.121125 -27.556198 -22.816208 -17.694086 -18.497381 1.6776328 7.032937 27.793182 -5.1036735 -15.988284 1.50437 -2.7438662 5.5841837 16.555891 34.880646 7.0456944 -6.140042 20.976116 2.0820894 -0.7711118 -9.213837 3.8359385 -4.5968175 -8.94175 -17.328733 3.4525847 0.3863446 11.4803 -1.7775236 32.70136 21.181406 -9.067616 22.397675 13.067124 28.860195 -6.1773467 -7.307546 9.77044 -8.679974 -13.490999 10.935952 -18.098257 7.394531 22.643702 -13.123482 5.7885046 10.440494 0.03472644 9.4248085 -8.632779 6.6384892 12.151336 -31.556717 10.222667 -3.7855837 -6.169786 -33.275345 19.925137 3.9880323 0.1794216 -21.21206 -9.888243 -10.826007 8.671644 8.862006 -5.124338 17.224913 2.5330431 22.624882 -7.9449553 -4.268746 3.5868382 10.858621 6.456587 -5.710505 -5.2083483 20.53138 1.9105927 6.788263 -4.8863845 20.06949 2.491871 -27.285513 -6.424579 3.750934 8.671208 -3.7842987 -0.59549206 9.200024 17.743391 -18.2894 8.117805 -9.663053 -3.0329425 18.80522 -16.173788 -10.13551 11.076028 20.507833 24.182463 23.532156 7.958601 -13.107496 1.1138527 11.964422 -43.585796 36.06516 24.145758 -18.644623 22.740776 10.321998 4.788354 -30.692698 31.589859 39.97016 1.9917104 8.469265 0.4886968 45.368702 27.99224 -17.960224 -1.0217159 1.5047388 16.0256 39.23247 -38.292473 -12.456063 31.35941 -34.1645 5.8002048 8.092503 5.3349395 -33.058167 13.105205 4.1304364 6.418095 33.010406 30.338709 45.447636 -12.737788 -40.22859 5.027754 -21.015192 -11.345715 11.848848 -6.8052077 42.212105 21.82674 -25.827942 2.6912022 17.373714 29.620132 11.653385 0.27426526 -11.884209 -6.4772797 36.853226 29.295347 -10.079837 -12.147576 -13.579862 3.5830793 -20.849083 0.39767325 12.485129 0.5591146 -0.21651962 -9.590017 6.526477 2.1081667 11.8115 24.024353 8.409173 2.4016128 1.2554743 12.204146 10.919789 1.7934628 3.0779648 8.121642 -5.003026 -3.0693479 15.069468 26.62331 7.6354218 -3.077363 0.14822263 -2.7794833 4.691988 14.644529 -3.0637593 -1.2623156 -10.433819 -13.974823 -4.131481 10.18978 -1.8787984 1.3575236 18.977427 -8.350742 -6.0349255 7.873303 -10.121339 18.381603 -21.000097 -8.083447 -18.650797 8.73202 3.6763353 11.697552 0.8923584 8.054235 -3.667761 -5.6295705 1.3942593 2.716705 20.906322 -8.370549 -24.81136 -17.014242 -3.8501363 4.6840134 1.652622 -10.2510805 11.983777 5.8232355 0.3297966 -10.999695 -7.520182 5.411124 9.542656 4.1420994 -4.610174 9.3436165 9.174439 8.604749 5.170134 -27.80642 -11.479732 2.9341733 -10.193175 -19.293325 -2.0741746 -3.5205579 7.5675845 1.0784156 14.181815 11.313855 19.184727 -8.242788 -3.542353 -1.5585464 8.407792 0.9462658 24.701473 27.003733 -4.697668 -11.924924 14.371893 9.224635 -9.206233 4.7926636 -5.237966 -1.4576972 21.11562 -16.088457 -7.9244776 -7.65105 26.635134 10.282484 17.913816 -6.670937 29.11694 -3.5577981 5.3535266 -29.606405 -4.2665515 1.9430015 15.347752 10.005633	Beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man1GlcNAc2 linear trisaccharide beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a dolichyl diphosphooligosaccharide and a glucosamine oligosaccharide. It is a conjugate acid of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
228821	1.0911336 2.819014 -2.9381843 -4.078192 -2.0064511 -2.2676294 -2.1760304 3.379207 -0.0772686 0.77130604 4.670462 -7.4115853 1.6094273 7.309145 0.8912197 -2.1309354 2.5123782 -1.8334149 -8.09292 3.0110238 -2.5933986 -4.0884266 -0.72393554 -3.3167899 0.115047604 1.1413797 0.3671193 4.13108 -2.7529716 -4.6230917 0.5453318 0.024309412 2.752325 4.4464216 0.41158497 4.475928 -0.18821868 2.916666 -0.1978786 1.6491638 -0.6363324 1.5838801 1.166689 -5.3716 -2.3242395 0.4584485 3.261693 -1.1302427 0.89184994 4.259725 2.471791 -1.5549666 0.13451265 3.3986332 1.237991 0.042659402 -0.8958947 -2.9084756 -1.4048526 -0.5481652 -1.5497433 -1.8647252 1.30036 2.3894203 -3.543888 1.2693752 0.7155361 3.5168667 -0.43839192 1.2642194 2.4019217 1.9591026 -3.1586976 -2.4725685 -1.8077589 -0.7498045 -2.8955352 2.4167538 4.875728 5.1932206 -0.52404255 -1.7456695 1.5383929 1.6792215 0.46440178 -0.83774084 0.39294145 0.79263145 3.6722486 -2.435109 -2.6254308 -0.32095784 -0.1476623 0.7497795 0.14352864 2.7723398 1.6809515 1.8362148 -3.3973112 0.9438046 -0.12450283 -4.662139 -3.8296254 -0.836472 1.0939287 -0.7165952 0.228628 -2.9648523 0.99055994 0.10857418 -1.6446272 -0.9073174 -2.704347 -2.1807466 1.8431965 -2.2627017 3.8025436 1.113986 0.70011663 4.21816 1.3855766 0.5578406 -3.0202553 -2.1645546 2.6572254 -4.746394 4.735955 2.1263852 -0.59484905 0.89855534 4.9775767 1.4569211 -5.5179353 0.756979 5.39764 1.1660371 -0.021762967 0.91900945 6.3099217 4.545669 -2.4707665 -0.89903945 -3.1708772 1.8377414 6.952606 -7.3114076 -2.147548 2.487335 -4.123261 1.5151656 2.514996 -1.7985936 -9.031368 1.1511914 -0.82024395 0.45309103 3.9053063 3.1929774 0.7507197 -4.2116575 -2.4414232 0.03929474 -3.0671237 -3.2749686 2.7115226 -3.2810636 5.1888337 4.3665867 -0.95930344 -0.01872994 -0.8000867 1.3838773 3.5653448 -0.38859707 -0.5331987 -2.312013 6.8354445 4.2988315 -2.37906 -2.169384 4.406 -0.24825507 -4.0867 -0.9663137 2.9920626 1.3006094 -4.2228413 1.7515197 0.786656 1.9250568 3.8521044 2.5106256 0.15119109 -2.8853326 -2.497644 -0.9412446 -1.8574396 -1.5562432 0.106883526 -1.848474 -1.7855155 -2.942112 0.32354748 0.8795402 -1.476266 0.5872959 0.74498284 -2.1835015 4.1259646 2.4984207 -0.31463447 4.2453337 0.5136855 1.9904407 1.6811509 0.23973605 -1.6294463 3.3587053 2.081844 -1.6323426 -0.79969317 -1.9623958 -5.4534025 1.2357244 -6.4557085 -0.6209645 2.6159246 -1.7804073 -1.1251496 -2.0582042 2.6934452 7.854921 -0.7427181 -4.1227713 -0.8520994 0.32643393 -0.09410318 0.42656818 1.0601922 -0.40925857 1.363757 -2.0365577 -1.6228393 0.36738938 -1.3223101 -3.0165565 1.4240125 0.4454818 -3.0810125 0.89718866 0.61814624 4.2730165 1.238265 0.29453596 -2.6885638 0.281069 2.8071182 -2.1335232 1.1711228 -3.3984408 0.34703052 -2.3232088 -2.2667153 2.8287318 -3.7592897 1.5911041 1.7656766 -0.45453602 -0.48849994 1.3024178 -0.24511328 -0.66911525 1.5826521 3.8819232 4.6704135 -4.4995956 1.5792161 3.4851928 -0.0071144104 -1.3061212 -5.1656904 -3.3273475 -2.3873086 3.816218 3.6895845 -3.1648703 1.6793119 1.6356193 4.13663 -0.09508387 2.8326101 -0.3779688 4.0532956 -4.1829705 -1.3250082 -4.7573376 0.26919067 1.6233726 -0.33586192 2.2323437	2,4,6-trimethylphenylalanine is a non-proteinogenic alpha-amino acid that is phenylalanine in which the phenyl ring is methylated at positions 2, 4 and 6. It is a phenylalanine derivative and a non-proteinogenic alpha-amino acid.
19687	2.8539925 11.26281 -2.6646543 -2.8349829 3.3985913 -3.4794037 -16.198292 3.253739 -9.926075 7.455372 8.94881 -8.961935 -4.0217595 13.793069 -0.95608574 -0.06955042 10.054178 2.2889686 -8.126952 7.123665 -9.815111 3.5823176 -4.76241 -11.695835 -1.5959489 1.0801758 1.0345651 11.900623 -3.8288357 -5.461397 -2.867241 1.6883683 1.4508172 7.02151 -0.28837234 1.3862895 7.973023 5.6758485 -6.360181 -2.4686217 -7.450228 -4.452656 8.297225 -1.0518514 -6.564483 -0.122000456 9.593573 -8.004792 1.3685998 -3.2216063 5.85874 3.6489189 5.930854 -3.563568 -8.331074 1.4544692 -2.2105424 -6.518337 -6.737157 -4.00663 4.772119 -1.5710415 -1.4337909 5.346143 0.9636602 1.7700886 -1.9457806 -2.2266805 0.8357067 2.234081 -0.55932724 2.4885697 0.3949035 0.12285769 -3.0207863 -4.766965 2.0530047 12.091176 12.778226 5.67477 4.282059 -5.990694 0.96823937 3.489358 2.5275471 -5.3093615 4.798728 1.3216522 17.128983 -4.4105806 -5.089708 -9.028869 -0.03206983 -0.07723985 -3.7490795 6.46201 -4.151152 -0.6715937 -7.3405786 7.8496037 -0.7521666 -5.6840734 -4.9002023 -0.84279835 -2.3470514 7.0812163 0.73099357 -0.49967673 0.7676394 8.435388 -5.108861 -2.5425148 -5.3215914 -5.1788836 7.9637885 -6.999875 -4.310309 3.3511777 0.47554997 9.077526 3.7371714 -3.6265576 -8.916835 1.727925 6.31357 -12.086305 11.601546 11.091978 4.284888 8.356433 7.8636336 -6.235269 -16.430725 8.88972 10.066619 5.101486 -0.03364385 -3.851119 2.2613928 3.7809036 -5.794747 4.7677016 8.744364 7.588175 13.926496 -9.287155 -7.9952884 11.225636 -8.130985 5.3989472 8.528137 -9.502054 -5.326178 2.57613 -5.4354124 -1.8059068 3.2131565 6.049285 6.136922 -4.7758627 -1.075953 -2.6666248 -13.952047 -4.5699506 -1.0173136 -5.5642295 16.23095 4.3021607 -1.8657209 -2.154344 -2.9266078 -1.6863675 10.917306 -2.024044 7.348816 -6.042143 6.83326 2.9370627 -11.979207 1.3733212 12.4689245 2.3428178 -5.277001 -3.2061815 8.191217 0.54068905 -5.8474674 6.1649175 -1.5995284 3.8374085 16.732437 0.44597143 1.4898882 -4.4032135 -6.3150353 -0.63253057 0.16819456 -1.2221662 -1.2020825 5.647553 7.554435 -8.124148 1.1962024 0.68275803 3.7408807 3.9950552 -0.73497915 -6.4263 4.1234136 4.899148 -0.099556066 5.4996905 3.1271403 4.105676 8.904454 0.8805944 -3.1222897 -0.4932686 -7.800041 -2.5068963 9.795777 -11.29639 -8.878568 -11.368299 -11.288771 -3.4106452 2.2852077 -3.9632907 3.6947336 -0.9721269 3.9589524 9.668562 4.79448 -1.6996136 -1.3247907 2.8242664 -2.6185765 4.8798103 0.796863 -2.1808484 2.1074483 -10.98078 -8.432825 3.5259628 -2.6492157 -0.6530809 8.164922 4.0793858 -10.026055 5.2438917 9.679332 13.127338 12.883252 -2.0103428 -9.217382 0.35276693 5.776472 -8.694533 -2.6304932 -11.962145 -1.1560112 -1.2646811 -7.3173447 3.6355548 -6.668453 -3.8342974 -2.0237005 -2.1459706 4.9872746 5.8196764 0.6619277 -2.60206 1.2300895 9.38914 18.981958 -5.0863624 -2.199954 1.2929722 -6.7914715 -5.0507603 -14.321668 -5.3193355 -11.111059 3.2186525 6.163934 -2.9715614 2.3144348 -5.5833564 3.208135 3.1789405 2.73388 3.308844 12.840985 -4.7855506 6.2418327 -10.047407 1.3496919 6.2037487 2.8923745 4.8335643	Homofenazine is a phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)diazepin-1-yl]propyl group at the N-10 position. It has a role as a phenothiazine antipsychotic drug and an anxiolytic drug. It is a member of phenothiazines, an organofluorine compound and a diazepine.
111509	-0.6923407 0.77103275 0.7221399 -1.6166158 -1.1273761 -1.0385336 -0.12799612 0.80595094 -0.4307809 1.750109 0.84922373 -1.381656 -0.41562834 -0.32309142 0.0050801635 -1.534409 0.9185501 -0.6584363 -2.243234 0.30484703 -0.7951292 -1.9919419 -1.2045857 -2.0337512 -0.48997205 0.2825413 0.9092269 2.2523685 -0.8367974 -2.0677435 -0.24741061 -1.3215599 -0.0729725 1.1203114 1.3577693 1.0993829 -0.63686407 2.1858256 0.15034558 1.3055651 -0.28067195 -0.0450342 0.41666976 -0.7985959 -1.876323 0.7392453 0.15204357 1.134248 0.14753374 2.1788232 0.93210196 -0.09743266 1.0452261 1.2335149 0.90088224 -0.18703744 0.37458694 -0.41142955 0.046865396 -1.0290387 -0.2871379 -1.198959 1.0758656 1.3821812 -1.1957071 0.30478737 1.0499612 -0.52853906 0.5840007 0.25027877 0.86162084 1.2872124 -1.8464104 0.33353758 -0.9733292 -0.8316107 -1.193993 1.3430902 0.48226175 0.11474419 -1.3667716 -0.9177292 -0.66421384 0.54123825 1.2908936 -0.23593847 0.42911956 0.6112681 1.8987688 -0.37651926 -0.5354128 0.8753088 0.78029335 0.91100556 -0.36172324 0.0012997836 0.849471 0.15041152 -0.10344468 -0.1826316 0.734579 -0.04459443 -1.6192881 -0.911307 -1.165603 0.4293167 -0.36464885 0.27011907 0.7548026 1.128916 -1.002143 -0.17831665 -1.9562014 -0.59390384 0.42699227 -0.6258808 0.013127983 1.2002434 -0.0005704574 2.1036649 0.9299316 0.822111 -0.6246747 -0.07614428 -0.028341642 -1.814387 2.2280962 1.6546626 -0.33739126 1.4517832 1.8750222 -0.16241464 -2.456554 1.5958434 1.8054467 0.48079145 -0.076414295 0.5201085 4.619312 1.6598256 -1.8463475 0.17956728 -0.53004366 1.8062885 2.3789885 -3.6286654 -1.1153069 1.7489086 -1.8697817 1.1067873 0.44276947 -0.3012175 -2.5806656 0.9271413 0.058803394 0.31587002 2.0284593 1.844722 3.249503 -0.9728129 -3.3409083 0.20645268 -0.82156724 -1.990442 0.65445614 -0.6019912 2.0604272 1.8189197 -1.8672014 1.3716202 0.99927855 1.908569 0.6048455 0.65734977 -0.85393584 -0.6374365 2.9153242 2.72477 -1.6616651 -2.1349428 0.3016084 -0.62873596 -2.0888603 0.8759893 0.7802189 0.4456101 -0.9314403 1.0042101 -0.017896183 0.52314174 1.3464689 2.5301468 0.54098755 0.3041253 -0.16919927 0.4539085 1.3183135 1.0405271 0.43615073 0.5702385 -1.4125204 -0.7046534 1.0938346 2.3409045 -0.14171393 -0.775857 0.25712523 0.15770525 0.32819974 0.9289904 -0.01151979 0.18755916 0.117684685 -1.6367842 0.583751 -0.050763622 -1.2638832 -0.19839874 1.6101874 -0.15625927 -0.32869622 2.0370157 -1.6862091 1.7265959 -2.475338 0.5461772 -0.50989676 1.7724748 -0.68911314 0.3413728 0.49838424 0.31776965 -1.3995967 -1.1351322 0.18346708 0.4724243 1.3074856 -0.2387399 -1.2146612 -0.5067185 0.26158258 0.51638496 0.06047374 -0.69825053 0.85384524 -0.27334234 0.2746672 0.13019326 -1.0823373 0.632325 1.7940755 0.24627495 -0.048924588 0.2930243 0.30841517 -0.92840576 1.3304029 -1.0824808 -0.881245 -0.8843005 0.054449663 -2.3565211 -0.20970988 -0.28053516 0.68335944 0.86016446 1.1305219 0.1131866 1.4497615 -1.1282631 -0.97591275 -0.1381852 1.2414451 1.4340434 1.5468093 1.5625018 -0.5964995 -0.7607353 0.2651175 -0.21164528 -2.3547227 0.9981254 -0.08630316 -0.8048123 1.8442334 -1.0738198 0.12766172 -0.24707723 2.2096062 1.0557292 2.052187 0.31016725 1.5459241 -0.5716639 0.30935055 -2.6094506 0.6552723 0.2820568 1.4912694 1.4699361	4-hydroxybutan-2-one is a beta-hydroxy ketone that is butan-2-one substituted by a hydroxy group at position 4. It is a beta-hydroxy ketone and a methyl ketone. It derives from a butan-2-one.
70679037	1.3524106 5.7048607 6.529511 -15.608799 -2.1208823 -16.259733 0.08229846 8.4140215 -7.147271 5.4437137 10.273911 -9.598878 2.6197577 -11.059103 -4.597372 -11.61008 -5.9181952 -0.14992934 -8.337178 6.406448 -17.386738 -13.391849 -12.163681 -16.040037 -3.496456 10.762754 11.918909 6.1050873 -5.887391 -14.842337 -5.6878786 -13.716808 0.6327739 12.924349 6.3780046 7.456364 -1.1046066 11.527314 3.5087333 20.498413 -6.8943114 -9.398748 0.6661283 2.6519885 -15.411766 3.439458 1.535795 2.4087284 -9.553372 8.805482 16.277657 3.0168307 6.7868395 10.746395 11.709681 -2.2997591 10.113702 -0.23164383 -3.1503386 -1.8284461 0.732381 -5.9664993 7.88015 6.2863517 -8.432579 7.242781 6.8510923 0.44821846 2.3806498 -0.141693 4.093794 10.069822 -11.97286 -1.4723462 -11.133841 -0.3969142 -9.171436 -5.2887287 -2.2488756 8.703654 -13.324298 -11.627976 -5.0318675 7.238303 8.228783 -7.025661 -0.7298007 12.251493 1.4139564 4.8684473 -1.9291695 5.7852845 -2.0387712 8.554718 -6.022708 2.0132396 3.835927 -3.9504735 -6.772047 1.4627986 5.7121058 5.304826 -8.018268 -7.4127026 -4.237584 -5.507496 -3.655003 -3.6174378 -1.0698541 10.969674 -9.794783 -6.7325115 -9.967226 4.474711 3.3111794 -2.54756 3.9266028 2.6622624 5.8212304 8.357086 10.329324 -4.294566 -7.84652 -4.0033627 4.017208 -11.801641 16.202969 16.193775 -0.6552158 4.1718225 16.659895 0.06753272 -8.999608 9.945737 8.238367 -2.2412755 -1.2549033 -3.82045 22.76399 -1.1674842 -0.3102963 -3.6031792 7.114953 16.721874 16.07595 -15.243079 1.1452214 10.256556 -7.292646 1.7204945 2.85856 2.4621563 -9.803864 -0.4522357 0.23196682 -1.238544 12.370108 6.81767 10.212916 -3.880105 -19.630093 4.36122 -4.81964 -12.380245 4.6069384 -17.763475 14.163251 6.8717017 -12.80523 5.562116 -4.429881 6.5776587 2.437789 0.303123 2.2994146 -6.032391 18.823528 12.370692 -10.476805 -20.809727 14.864181 -0.102418914 -7.6906633 7.240105 7.424217 3.6818647 -8.662495 2.545914 6.324757 11.530393 14.35594 17.016787 0.72858334 -6.9333463 -12.507583 2.8757312 3.9586148 6.7371573 4.6217365 -4.439618 -13.17297 -5.140609 5.3905687 11.252212 -3.8587399 -4.8769007 8.394181 5.7070193 7.651469 8.292611 -1.1807623 0.6322332 0.8541054 -2.9878168 7.715184 3.7284431 -16.365437 -3.7613287 6.0451384 3.867072 2.9202633 9.95662 -7.8368006 6.00233 -17.670082 0.19392753 -1.3558903 3.073601 -13.254704 7.9315867 -2.1211846 5.6362047 -14.330816 -7.9691076 8.814199 2.2743046 10.78775 -2.2411876 0.114596784 4.0721927 11.890125 1.1458588 -3.5489802 -5.4648623 5.075717 -8.511065 -0.79749215 1.3905691 -11.102752 6.3236775 16.034773 6.2606993 0.05079159 7.539343 -6.0353265 -0.06324593 15.292871 -10.337113 4.780899 -4.7764363 6.199385 -11.801622 0.049575374 -1.8144078 3.6458669 3.98109 7.539119 6.0873995 17.658817 -6.7113056 -6.033109 3.7237387 12.610723 13.231798 14.341365 -3.5137224 1.8084522 0.59795153 -7.6711645 -4.960003 -8.222884 1.0742149 -5.163957 -0.33750516 14.060116 1.3218205 0.015950248 2.2770808 8.677114 -3.102042 25.933517 1.1787682 8.83507 -6.2851505 -1.8366978 -12.197911 1.090237 1.9905225 14.481472 3.9486637	Selenodiglutathione(2-) is a carboxylic acid anion resulting from the deprotonation of all four carboxy groups and the protonation of both of the primary amino groups of selenodiglutathione. The major species at pH 7.3. It is a conjugate base of a selenodiglutathione.
1071	6.41511 5.33746 0.30661607 -6.451123 -5.6454177 -3.0135877 -7.667941 0.48110008 -5.1474853 7.2700076 13.620634 -6.5403585 6.005676 9.266632 4.537337 -4.9921823 8.676383 -0.52261734 -9.346247 2.523305 -0.21723698 -6.1960006 -4.3962345 -5.4930305 -7.067405 0.772639 5.7416873 15.52334 -2.5860014 -7.8075705 -0.2773776 1.2317516 -1.8935894 3.6853573 12.095833 3.5502102 3.026903 0.607506 0.79971355 0.0167754 0.89712834 0.043318495 5.3682747 -4.9816623 -0.49039626 2.9864864 0.51452094 -2.323962 -0.08482851 -0.47757143 6.7152925 -1.5013722 0.2225739 2.4653275 -0.18341948 2.3075016 -2.9511995 3.0749123 0.39840105 -2.3058765 4.5554986 -1.5642427 -2.6285558 7.4334083 -2.1299927 1.8432678 1.8193916 2.098205 3.4618294 -6.1623836 4.846489 0.032556728 -8.709772 -2.5145273 -1.5153606 -2.4920025 -5.982815 8.658857 5.766164 4.172205 -3.465524 -0.927042 -0.77835584 8.102236 1.1701936 -1.7999433 -4.036832 -5.6921763 9.253358 -3.8625045 0.7564098 -0.90445656 3.852718 2.12271 -0.6819818 3.192967 0.4120864 0.92466044 -4.085638 0.42090815 4.1111083 -8.138117 -5.2719417 -0.56456256 -0.53162265 4.928865 -2.7337303 -3.4481635 1.7369351 2.9255893 -3.0506094 3.513521 -7.062358 -7.2534823 2.773412 -5.2581763 -3.6585803 3.7072115 3.87435 9.987223 5.2009115 -0.0140720345 6.3869834 0.19764757 5.714443 -11.260022 7.5532546 3.571458 -1.8999102 6.726759 1.0408083 -1.0746195 -10.062334 3.0606525 6.5801535 0.41759104 0.41836742 -0.2283838 12.063569 9.114667 -2.6742678 0.74523205 0.6183815 4.3077054 3.8911164 -14.626748 -6.981198 5.529226 -4.0230327 -2.631251 -6.034107 -1.3191832 -9.052455 4.320999 5.309385 -4.774157 -1.1147766 6.3953404 8.692248 -5.709153 -5.4314246 5.519908 -1.2711957 -4.7632923 0.23007187 1.8266973 3.122116 8.114293 -3.9691439 -0.8150808 0.32219508 9.205087 -0.9505323 3.8318892 -4.846812 -0.20704758 3.3275042 5.434531 -1.9310026 0.40829778 0.7308092 -0.3172681 -8.291836 -1.5111964 1.2073808 -0.99900866 -7.206463 2.2582555 -2.8093486 0.33731022 4.648425 6.5873404 4.829328 -3.937063 5.1956425 3.7984293 7.9507337 -4.949606 4.3561506 4.038642 5.112992 2.1579509 1.8729129 4.312767 -1.4419916 -0.6226857 3.715014 -5.409497 4.473596 -0.9457403 -0.94665897 3.134127 2.8273122 -3.1726904 4.726826 -2.4489226 2.5238147 -3.8769047 1.4484583 1.738468 3.757856 2.9190772 -6.2401066 0.69962907 -4.0601573 1.7823491 -0.23631747 0.56363535 1.3527071 3.643058 0.17611408 3.2628667 2.0099142 -4.870237 1.2115145 -2.6914177 -1.3776034 -4.3373346 -4.0417614 -8.625228 -3.9408824 -0.08834094 -2.68192 -2.083012 -3.036256 4.0300546 -1.5600337 3.1775844 -3.6888988 2.935152 1.474194 3.2496932 0.89474434 0.10095738 0.47505543 -1.4095225 4.8871293 -1.2525213 -1.0546594 -4.4950304 -3.1986842 -3.2711582 -6.762379 -0.5118637 -5.3405166 3.7068925 5.792645 2.0040824 4.1295505 -1.1621606 -1.973408 -3.015944 0.2372734 6.102922 -2.397271 1.7146744 -0.398993 5.489293 1.1674302 -2.627433 -10.780862 6.633828 -3.36507 0.3220613 1.538433 -0.24643177 -3.2576196 1.1191701 5.8939652 6.8573647 2.8565505 2.4816113 3.6082785 2.5907235 -2.7774472 -5.9103947 0.21310231 2.0365505 1.5272758 3.5368836	Retinol is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a primary alcohol and a retinoid.
4493	-1.7273285 6.2277946 -3.634543 0.2420609 -0.35930327 -3.6035645 -7.3798666 1.9672768 0.0025949925 3.9366512 8.361371 -6.370392 -0.95989877 9.209356 -1.4935298 -0.41277578 6.060428 -0.5436918 -9.895257 4.025123 -8.315313 -3.7039711 1.0911013 -3.6385496 -4.321172 -1.6644804 -0.024250736 5.1337757 -0.5917053 -4.796275 -3.9033732 -0.32304645 3.7675848 6.508362 -0.46699172 4.9389715 5.529107 2.2712293 -2.559245 0.44552594 -2.7581732 -0.5898018 2.280514 -3.8452978 -5.284755 -0.5456755 6.967738 -3.53791 -0.71180874 -2.070177 6.966049 1.611963 4.7183485 2.4495354 -2.4253988 2.472028 -0.15883026 -5.3370337 -5.56697 -1.651432 4.9203277 1.1497186 -0.0032804497 0.66686404 -0.7860749 0.9214957 4.5665646 5.222813 0.6523611 1.6272414 -2.0167565 0.7012874 0.047446493 0.5378641 -1.5389259 -5.2916603 1.3064746 3.6115751 11.530611 2.1409807 5.054432 -5.584151 -0.48448282 2.0034869 1.8942034 -4.3484635 1.3018194 1.3350817 7.774014 -1.3023642 -4.603221 -6.130372 1.2020503 0.757894 -2.211379 4.7734694 4.721168 -1.1819923 -5.5341945 2.2237988 -0.8889662 -2.6219358 -1.7190645 0.0388515 -0.5542587 2.71438 1.1976817 -1.5461667 1.2308326 5.267456 -7.0251813 -1.3846391 -0.82072765 -3.7446568 1.6703686 -3.0539517 -4.3651776 -1.5103252 1.4908311 4.8009157 4.547602 -4.090074 -7.485429 -5.7047005 5.060082 -5.3456078 8.78605 5.581946 1.5011848 6.431497 2.6835744 -5.1489177 -9.685519 4.026248 6.9085593 5.0969706 2.3833039 -4.211026 3.4599216 5.2696958 0.58744 0.22217992 2.068937 6.8115325 9.5689745 -6.019683 -5.338795 8.663995 -3.9280865 -0.36307284 3.0466435 -6.6334343 -8.4045 1.3436017 -0.98630786 -3.0052354 5.229966 3.4229536 0.013761923 -3.0247867 0.35784277 0.072174385 -7.797674 -0.08532481 -1.3634596 -4.1214128 11.450846 2.606836 -7.2589283 -6.4828486 -0.06102956 1.0191648 8.606964 -3.1624846 6.8510556 -6.1712494 7.8729997 2.9444947 -2.7026453 5.4065666 6.0336666 0.81605726 -4.2896667 -3.5098212 4.926936 -0.4326771 -9.569995 6.1441145 2.809685 0.67553556 11.619575 3.5020092 -0.31483954 -6.922734 -3.5059958 -0.8415662 3.8694367 -2.7534547 -3.1646273 2.5136218 0.16405585 -4.747897 2.357859 3.9588544 -0.4490195 3.3001144 1.0333786 -5.7283387 6.4175944 4.120946 -1.7845644 6.7054543 1.311194 5.0415545 6.5982857 0.7290931 -2.0146253 3.6749604 -6.25191 -1.304162 5.163504 -9.410698 -6.525934 -6.75049 -5.622081 -3.9611435 7.2102056 -4.741744 3.3470733 -4.359139 3.5304182 12.462087 3.1553626 -1.9798733 -0.6722639 1.9915195 -2.933668 3.3587353 2.9023683 -2.4672089 1.7080597 -4.943453 -5.5974965 5.482078 -0.9571048 -2.2774024 7.993735 4.543968 -7.460001 1.0199993 3.8697243 9.63107 7.680714 -2.1625245 -9.821447 0.33916903 4.641544 -6.3362284 1.5105315 -6.566322 -0.39538342 -0.9257139 -4.949061 3.0990877 -7.465996 -3.9045765 0.45804998 1.1982614 3.13925 2.406891 5.9172173 -1.3636796 3.8174596 8.833048 13.180656 -5.0271626 4.9247108 3.4055712 -1.0099242 -4.1424274 -11.667674 -3.989742 -8.682797 5.4513 5.3852496 -2.3421435 -3.0853577 -2.8313332 3.071055 2.9565928 6.195293 2.6516147 9.31263 -4.07215 4.3930235 -6.213949 0.81237394 4.7457247 2.9134119 3.9061067	Nilutamide is an imidazolidinone, a member of (trifluoromethyl)benzenes and a C-nitro compound. It has a role as an antineoplastic agent and an androgen antagonist.
6452300	0.7365658 0.7556075 0.24790943 -0.3530246 0.8146709 1.1983907 -0.7395069 -0.2701346 -0.8162235 0.22846405 1.7088408 -1.1191127 -1.3184053 1.6230159 0.9794432 -0.7891222 0.095713675 0.16548513 -1.128906 0.5497849 -0.168415 0.44320112 -0.003225605 1.0131795 0.800303 0.39475214 -1.4639968 -0.45746255 0.2697603 -1.020183 0.6156947 -1.0598638 0.20296454 -0.10741722 0.49289322 -1.4678402 -0.10205545 1.3413639 0.2668575 -0.17400679 -0.9481568 -0.19955519 -1.2049692 -0.41003418 0.3797506 0.9379289 0.912227 -0.9663781 -0.022953007 -0.10969369 0.30054718 -0.35981053 0.46893647 -0.3055253 0.5938872 0.39450005 -0.964332 -0.05341915 -0.9831138 0.1599668 0.6026561 -0.336219 0.2090782 -0.04258248 0.37610376 0.47910136 -0.35815668 0.34377876 -0.8047837 0.6057401 -0.38739237 -0.55583334 -0.45316502 -0.05738589 0.2995169 -0.22895128 -0.05117972 0.3692553 0.88876414 0.15906134 0.1712344 -0.3948871 -1.1918013 0.4129776 -0.32359132 -0.77012396 0.2630263 0.18822044 0.79221666 0.8577293 0.36235052 -1.4311471 -0.38782644 -0.20407626 -0.4142829 0.70374525 0.6887202 0.380777 0.4824062 -0.22171849 0.8998463 -0.58759665 -0.52159685 0.3177528 -0.29015556 -0.3627826 0.5097715 0.06588762 1.1435639 -0.35567755 -0.97943294 0.8514546 0.54708874 0.58387166 1.3883011 0.59426343 0.067117915 -1.3540366 -0.6416663 0.19080496 0.96876895 -0.64268094 -0.43041497 0.27654523 0.113632604 -0.62265927 0.616238 0.52606964 0.28311795 0.5815141 -0.6997524 -0.21848518 -0.0136529235 -0.08411377 -0.2690896 0.09003089 1.1799651 -0.6215852 -0.2593075 -0.7091125 -0.7718868 0.15768157 0.48434064 -0.75270283 0.46580142 1.0514365 0.4353495 0.30121753 -0.30614084 -0.09694182 0.34051773 -0.31727836 -1.3502003 -0.5848917 -1.3438212 0.5853756 0.2330922 0.08123077 -0.17433082 0.22879346 1.3109066 0.1316531 -0.3853156 -0.22575933 1.0377383 0.03292914 0.45882213 0.3376388 0.18208939 0.52332497 0.99107856 0.6075571 0.041900456 0.6062489 0.19125473 0.91600776 0.54291236 -0.2566058 -0.08219285 -0.65016603 -0.46203 0.04798876 0.013075847 -1.4325948 0.01519141 -0.34825623 -1.2706114 0.9378768 0.8138889 0.13734756 1.057603 1.474314 -0.63804483 0.36767226 -0.98866 -0.90210897 0.48912296 0.1863487 -0.23521718 0.35700572 0.0132192895 -1.0386376 0.43945414 0.6578537 0.26714385 -0.31505403 -0.11966765 0.61209744 0.7781872 1.4048197 -1.1592345 0.46158564 0.28549433 0.2601331 -0.11858833 0.18073162 -0.028620183 0.9647984 0.15816316 0.10170182 0.021486554 -1.4896945 0.2589078 -1.056196 -0.1921919 -0.60449964 0.4780708 -1.251747 0.6672922 0.08855049 1.2162327 1.0051537 0.16825348 0.7721335 0.11621572 0.19958249 0.087687425 0.7657057 -0.26004422 0.12596983 1.0813458 -1.4216172 -0.81234443 0.0808788 -0.4015781 -0.17975388 0.55445546 0.45963535 -0.7224313 -0.27874517 -0.61720943 1.3759733 1.0007703 1.4104756 0.63887435 0.7274455 0.013767146 -0.17894065 0.1917966 -0.9581568 0.6505153 0.49122787 0.4997368 0.010469962 0.48103106 -0.17011878 -1.5899655 -0.30562177 0.15780099 0.96227455 0.6896407 -0.63454735 0.43598098 1.259312 0.6869261 -0.92003775 0.54309547 0.10718419 -0.23396124 -0.13124537 0.086162925 -1.2257576 -0.876543 0.71115017 1.0528262 -0.08859803 0.8447047 -0.80039346 -0.58660597 0.19990323 0.4402902 -0.49677262 0.6647463 -1.6461208 0.36478868 -0.71069944 -1.1991748 -0.21098787 0.43533564 -0.72971773	Chromium(3+) trichloride is a chromium chloride with the chromium cation in the +3 oxidation state. It has a role as a Lewis acid and a sensitiser.
56927926	-0.55955577 4.4990425 -3.5036018 -1.215997 -2.5460415 0.32215858 -1.0274534 2.5611846 -7.3280888 8.095727 3.5720246 -2.9295442 4.0048885 -0.22070393 2.1967766 -7.6073766 2.0696099 -2.132768 -5.728604 5.387049 -4.2774434 -0.9295224 -5.374335 -3.9239306 -3.2011273 2.5476282 -0.6232433 2.6651669 -0.9784835 -11.847509 -4.976355 -1.0698527 -1.6122926 8.13464 5.392556 2.2662036 0.72478664 9.589909 2.5580752 4.3916216 -2.3768566 -1.6487682 3.460204 -0.44089296 -7.856623 0.67026705 2.525013 -3.8000207 -6.734559 -1.5486008 8.105452 -2.141229 5.6130724 4.0271134 2.8847783 1.9870771 0.37679216 -1.1399133 -2.319967 -1.8349912 3.8418713 -2.6186552 2.1584733 9.034764 -4.7563324 5.5975986 -1.0370473 -0.6425934 0.29958332 -0.049842834 -0.6732025 5.474748 -8.867892 -0.13462475 -1.862109 -1.2875559 -2.189203 0.4031669 4.469625 4.7564406 -0.70481914 -2.2679138 -0.6867843 8.652404 0.18766794 -3.007692 3.1253436 1.0171231 5.1677217 0.08802083 -1.8768163 -0.046859715 -0.40578818 2.6190677 -4.3261333 2.6264348 1.5653498 -4.079276 -0.87409365 0.70503694 1.9895562 -3.0243304 -3.242147 -1.9996608 -1.6064571 1.5247972 0.17173316 -1.6935469 0.030269139 5.7553377 -5.009292 2.6403947 -8.562464 -5.1906104 0.12652886 1.4739698 0.10432002 2.2278574 -1.6064186 6.2875156 2.7223155 -1.2862233 -3.6236181 1.2802873 3.3740194 -8.608699 6.9599237 4.8885837 2.3818822 4.83058 7.378043 -4.408914 -7.131889 3.2903535 3.489499 -3.6905007 1.663622 -3.35473 7.739228 -1.3411798 -3.6129286 3.4082298 3.294098 4.6343317 6.7161794 -5.9109406 -3.5520635 4.5185347 -5.0472536 1.340379 1.0467227 -7.200659 -8.76102 3.656979 -0.60753334 -4.0988545 2.0045166 4.519963 5.9190483 -3.9996736 -3.4098554 1.2334123 -7.017571 0.6894309 1.2569501 -3.4916437 8.609693 7.0318494 -3.2742891 2.7591014 -0.3359795 -0.935225 2.9957688 3.7736814 3.4455767 -3.5594392 10.049437 3.9937277 -6.424652 -3.909474 5.0448904 0.7383142 -3.491999 -0.7104925 5.3495407 2.8101752 -12.309336 5.136871 0.1560873 1.6414218 12.3699045 6.2252307 -0.14803219 -4.789154 -0.38813695 0.58925426 9.497176 3.353702 4.0890284 1.9616859 -1.2394202 -4.1634383 4.109943 4.9546657 0.7926262 -3.5881686 3.5234005 -1.4883316 3.8502448 5.1458106 -1.1098359 8.185618 6.008628 -1.4255134 11.243028 0.41714618 -5.86344 2.4462624 2.579218 1.077538 1.5417228 -4.038354 -2.4828854 0.17981946 -11.759971 -1.26419 1.6598209 0.60002476 -1.1052955 3.3841958 3.1231608 6.176295 -1.7187965 -2.9711502 4.3336797 4.426886 -1.1116406 -0.2803647 -2.3523743 -3.0259874 2.8922365 -2.9053073 -2.8380566 -0.80648696 -6.168167 -5.1977196 2.7055383 -0.8885142 -9.1489 -0.2556806 5.0720882 2.9153883 4.4608974 3.960683 0.10408473 1.1255543 6.6240883 -4.1864448 -0.4696521 -5.5919743 1.1766286 -2.5429506 -4.0647264 -1.0797875 -1.7737532 -1.4125187 2.031728 -0.93184376 6.462822 1.1612213 -5.4065948 1.5992159 6.277537 6.700291 6.04936 -5.0837193 -0.71804976 5.115184 -1.8297188 -6.7445397 -7.468813 -1.9854819 -3.7790718 2.0095146 5.4662085 -2.5562203 0.7647163 1.8624696 3.18689 1.5679548 9.386415 -1.6624627 5.416034 -1.866178 1.3004224 -6.557089 1.3988595 6.2333517 7.4578137 1.6896716	1-(4-carboxybutanamido)-1'-(dimethylcarbamoyl)ferrocene is a ferrocene complex in which one of the cyclopentadienyl rings is substituted with a dimethylcarbamoyl group while the other carries a 4-carboxybutanamido group.
261630	0.75493556 2.9884746 -3.1481915 -2.711151 -0.94418925 -2.127631 -2.1292157 2.5302098 0.44080013 0.7141567 3.413788 -4.7195992 1.1773374 5.89763 2.0603218 -1.0376334 3.4843004 -0.86807775 -6.271228 2.7183027 -0.7264895 -3.8049033 0.43544325 -2.8443644 1.1476372 -0.89025265 0.68011254 4.299738 -1.5556327 -3.334106 0.48454988 -0.2496664 1.9848464 3.790945 0.7357712 4.567871 0.8222064 1.9796973 -0.0228641 0.8888312 -0.45389655 2.6477435 1.5636303 -4.6337156 -0.77188224 0.09174767 3.7195742 -1.3915278 0.83658963 3.456794 2.9604566 -0.6406294 0.6753843 2.9165013 -0.502925 -0.14672253 -2.1187997 -3.2563152 -1.1291214 -0.43441975 -0.6397433 -1.3535004 -0.24242173 0.21378481 -2.923935 1.0690305 0.08665561 2.6704457 -0.70786685 1.751337 2.1383765 0.27752265 -1.6447884 -1.6766613 -1.3528416 -1.6734642 -3.7825065 2.2277794 5.0121374 3.949907 0.4509998 -2.5521007 0.7561869 0.98164475 -0.39111578 -0.9999722 -0.7638916 -0.5704687 2.9865956 -2.1537488 -1.7618687 -1.0162321 0.016615048 1.3474716 0.709729 2.1390798 1.3675879 0.80183667 -3.1053054 0.12571335 -0.84176594 -5.334038 -4.2137256 -0.78247607 2.0126529 -0.102482945 -0.8982353 -2.7695646 0.8371705 -0.29827905 -1.7414942 -0.33164984 -1.5858055 -1.9006027 2.786919 -1.9620152 2.8771493 1.0172124 -0.15575545 3.490278 1.2228024 0.53855115 -2.273466 -2.3531797 2.843505 -3.2268176 3.6066895 1.3958349 -1.2127284 1.661262 2.6477137 1.89744 -5.487447 1.0363736 3.75908 1.8206102 0.19652176 -0.63706225 4.5016074 5.0292997 -1.3216486 -1.551106 -3.2927406 1.5980133 5.518056 -5.162694 -1.6956903 2.1041594 -3.3248396 0.84587723 2.5353603 -1.6460638 -7.6141353 1.2071424 -0.66631573 0.021035016 3.3177898 1.7662479 -0.110074274 -3.8040848 -1.9469702 -0.42362812 -2.4007306 -1.285645 2.9187756 -2.7142017 5.161292 3.67927 -2.1885264 -1.3440945 0.07892416 0.7599714 4.02207 -0.7409078 -0.14912727 -0.68907964 4.048328 3.0500498 -1.2682047 0.66191053 3.5097673 -1.0708907 -3.494321 -0.35165083 1.2925615 -0.41230398 -3.875364 1.3504435 -0.82008034 1.1566323 2.9271863 0.5786203 -0.0007300824 -0.9420861 -3.2418416 -1.3696824 0.2987321 -1.9894202 0.011171842 -0.8339053 -0.85507274 -3.3845508 0.25214607 2.3168604 -0.82638985 0.07862119 0.9818218 -2.041337 3.8041592 2.446456 -0.9899621 3.4597242 0.28248703 1.0474037 2.2036092 -0.22330663 -1.4749676 2.379566 1.2972207 -2.2661872 0.17902383 -1.6024016 -4.696672 0.68713915 -4.001405 -0.4063754 3.136841 -0.05378589 0.29418913 -2.5311346 2.9982657 5.836299 -0.8141194 -1.8494765 -1.9145737 -0.25804397 -1.5165306 0.37177098 -0.3365218 -1.0645013 0.6918642 -2.461392 -2.0507865 0.23688965 -0.23050575 -2.694089 1.7499869 0.86261827 -2.0714948 1.2733124 0.3762127 3.320969 1.4890641 -0.5194871 -1.6288067 -0.56232923 1.7825304 -1.9743681 1.1721992 -3.286204 -0.39509302 -1.8920676 -2.3791401 1.5730394 -3.9569287 0.48252064 0.7507028 0.15410163 -0.984545 1.3551798 1.5222834 0.12033196 0.90855896 4.113106 3.0644934 -3.1737125 1.8716216 2.8390088 0.4047411 -0.5226016 -4.1449046 -2.098174 -1.5215691 3.1734142 1.7903895 -2.9015284 1.4297259 0.8479297 2.644596 0.26972553 1.1615459 -0.5129412 3.5083573 -2.6489544 -0.77582866 -4.238546 0.9297439 0.33454368 0.60079086 2.1786573	3,6-dimethylsalicylic acid is a monohydroxybenzoic acid consisting of salicylic acid carrying two methyl groups at the 3 and 6 positions. It derives from a salicylic acid.
110493	0.29775885 4.3054137 0.064958945 -1.0700874 1.0111607 -4.1603074 -4.6677713 1.4071023 -1.4155736 2.2242754 4.991954 -3.181884 1.2252434 2.2643476 1.7518284 -1.5455542 -0.45325556 0.16758826 -4.832486 2.5516798 -2.4871953 -0.97035927 -0.49088702 -2.634664 -1.6882771 -1.091251 -1.5598997 2.2953503 -1.3395486 -2.604772 -1.8358229 -1.5320148 1.3956472 0.89329016 -0.015401725 2.2151477 0.4530527 3.1269207 1.4443386 0.8968453 -1.8999803 -0.87257975 -0.4045119 -0.4615508 -0.6431123 -0.024364775 4.915647 -3.2638328 -2.8937051 -0.97178745 5.58461 -0.71919066 1.7943597 2.6758752 -0.41816488 -1.136727 -0.61906004 -1.6534132 -4.0963597 0.014978524 1.1297361 0.1178346 -0.42149788 -0.34829238 0.84118193 2.601553 0.59225714 1.0761307 -1.2306151 1.6206316 0.23939198 -0.96311235 -0.56037086 1.2576764 -1.9997832 -2.086015 -1.037633 1.5076421 5.2061176 2.080246 1.0432162 -3.2214918 -1.5677184 0.94338584 -1.0849298 -2.9771419 0.22570151 -0.3271944 2.6470914 2.0828707 -0.5983305 -3.0159752 -0.6861787 0.71563005 -0.7599471 0.7875204 2.3978667 -2.2209678 -2.9023337 0.74816084 -0.43808195 0.39144444 -1.8260484 -0.4920539 -1.0989543 0.39863735 1.6418109 -2.9070728 3.0698183 0.17241362 -3.6359994 -0.8315724 -0.8345709 -0.9016218 2.3860583 -0.9088186 -1.4734998 -0.688439 0.53282404 2.3674576 2.4237683 -1.4873133 -2.8342025 -3.744949 4.6596212 -2.533941 2.6537054 2.5224364 0.038735904 0.8395166 -0.3905579 -2.9280148 -2.7922416 0.9058035 0.5246171 1.9592314 0.24547517 -5.9243383 1.0001751 1.2979077 0.5503589 0.26240933 0.9665662 2.1337378 6.319171 -1.5496633 -0.45111567 3.585611 -2.1200836 -0.033165075 3.822265 -3.3048437 -4.2433653 -0.8409737 0.6876435 1.1871885 0.9700204 -0.17754406 -1.0804062 -0.27929616 -0.60777926 0.38456452 -2.32875 0.7295965 2.9537606 -1.6665653 5.1331763 3.001522 -2.8290834 -3.9775686 0.99063134 0.45150733 3.7824407 -3.1828449 4.0175915 -1.6874771 5.584099 0.33364654 -3.6281583 -0.13992569 2.5639956 0.5160405 -2.5952284 -2.590002 0.6540285 1.4841928 -5.626348 2.1779208 0.28280482 -0.52991354 4.5768414 1.0487158 -1.5872595 -1.677013 -5.64552 -1.2962798 2.2349153 -0.724019 -0.06387099 -0.70438474 -1.2822506 -5.171503 2.6084914 2.0063603 0.7447173 -0.8564356 0.9447749 -1.1494367 3.8710678 3.2220964 -3.087501 5.197972 -0.022330098 2.1735477 2.435276 -0.50946367 -1.5984267 2.214826 -0.21852458 -1.2461123 1.6851615 -4.381955 -2.2789352 -2.8552403 -2.0602365 -0.8233009 6.988161 -4.2367954 2.4107003 -2.4033856 0.77248824 6.676352 1.6360341 0.4369703 0.0011519194 0.4622386 -4.283095 1.1115432 1.0842224 0.26738778 2.0979707 -4.4756923 -2.1606548 0.54218155 -0.16925901 -1.3756192 3.9537349 0.013870234 -3.918478 2.981155 -1.3042057 5.0620255 5.517928 -1.0505272 -3.7383792 -1.1031116 2.7478952 -4.484941 1.4082531 -4.582063 0.61964667 -1.5508785 -1.3832942 0.6226542 -2.8579776 -1.9247513 -0.6630072 2.4327652 1.9165245 2.7740507 2.5479438 -0.24639243 3.016417 7.215725 7.010812 -3.201019 4.564628 3.6365728 1.2920284 -0.8020631 -5.04332 -4.9558735 -5.5535274 2.9547958 3.3675642 -1.3959364 2.2029295 -0.4205684 1.0072386 0.033122674 4.5896745 2.2674372 2.7582724 -2.5808747 3.9400856 -0.88870084 -0.6173673 0.896357 2.8004346 1.4545529	2-nitrobenzenediazonium is the aromatic diazonium ion formed from diazotisation of the amino group in 2-nitroaniline. It has a role as a hapten.
3693744	0.6505536 5.522128 -0.98108757 -2.8465822 1.6730981 -6.247091 -4.1911936 3.845841 -2.2229176 2.4108796 5.38238 -4.3359814 0.54311246 0.39777812 0.87639326 -1.577171 -0.5009017 0.08075448 -4.445664 3.1391354 -4.0012116 -3.2243938 -0.66763717 -4.5789423 -0.84471273 -0.75045335 0.1247731 3.0953164 -1.8333976 -3.5100987 -1.5006382 -2.023591 2.0062299 2.044385 -0.28147966 3.9069417 0.80767393 2.6499503 1.0103397 2.5428817 -2.2589927 0.7753606 -0.1311809 -0.4793625 -1.3220106 -0.1068405 4.483041 -2.0375345 -3.1025138 1.119301 5.152457 0.023723051 1.9158841 2.7617984 0.42788702 -1.8445317 -0.06899621 -2.6947274 -3.8391068 0.39054012 1.293818 -0.061832637 0.8762646 -1.0161974 -0.9518197 3.0567954 2.0535955 1.7291632 -0.94797134 1.7006241 0.807618 -0.6916207 -1.2148857 1.7441187 -2.3996434 -2.2772288 -2.4581904 1.4717749 5.5409217 2.5328043 -0.52433157 -4.990419 -1.4003458 0.5374554 1.0151128 -3.1568642 -0.5802726 0.44111696 2.820948 1.2460523 -1.1187187 -2.0198696 -1.1103003 2.5337844 -0.9443332 0.2024823 2.7746165 -3.1413767 -3.7525487 0.17170504 -0.99186784 0.32573292 -2.683361 -1.7288687 0.4479193 -0.8733808 0.17086175 -3.6626406 2.108105 1.0989586 -4.125938 -2.134037 -2.2029748 0.14169298 2.86155 -2.123455 0.23694484 0.8505896 0.20315853 3.5862458 1.5553598 -1.7101527 -3.240702 -3.6998236 4.5974164 -1.7686998 4.052964 4.2847915 -0.5173739 1.1439507 1.5489106 -1.1978668 -4.2574315 3.418244 0.9106888 1.6393961 -0.8968969 -5.3538485 2.9616551 2.0480025 1.9692613 -1.413887 -0.37872645 2.748791 6.030148 -2.9738116 -0.5959648 4.9887505 -3.2124565 0.31219435 4.813218 -2.6624413 -3.6657963 -0.810613 0.29949662 0.118914336 2.7526002 -0.00879899 0.1701231 -2.1860998 -2.4372191 -1.1609904 -3.0583997 -0.6387145 3.1399686 -3.0385969 6.3408136 3.3696337 -4.686303 -4.233683 1.0046712 -0.23755755 4.2674656 -2.0057082 3.3540628 -1.680504 5.58808 1.7730048 -3.5140588 -0.14324778 3.7184641 -0.671241 -3.7193375 -0.9719538 0.89057785 2.0497465 -4.338248 1.715339 -0.21817744 -0.061945617 5.1216288 0.05020897 -0.5864737 -1.769209 -6.394301 -0.75350934 2.696122 0.18840417 -0.43832833 -1.0009396 -3.4488938 -6.386488 1.5065025 2.9451165 0.44892678 0.268958 2.0382144 -0.3533306 3.950963 3.5338988 -1.7728885 4.156913 0.58372295 1.7379909 2.4482107 -0.009273298 -1.8081379 0.46348566 -0.735168 -1.1932168 1.655547 -3.0126865 -4.839908 -1.8108935 -2.6074684 0.6036918 6.4600153 -3.0796468 0.5237396 -2.3746707 -0.31675333 5.8053145 -0.11048892 -0.36277157 -0.0004281327 1.8814639 -2.5746088 0.95632315 1.6696153 0.3106979 2.1007946 -2.3606458 -2.515079 0.6496626 -0.18845603 -2.4754314 4.294665 0.76362056 -3.4792967 2.8456464 1.208421 4.588296 4.118884 -1.1490121 -5.1759443 -0.7338862 3.192034 -3.178919 1.2510524 -4.875579 0.76608366 -2.5354488 -0.9523813 1.8191048 -2.477972 -1.4090446 -0.6846773 2.9904165 2.186512 2.424816 1.1224188 0.7505525 3.4106646 5.2351356 6.7325063 -3.869241 3.3327103 2.0570073 1.0527865 1.0528262 -5.2494187 -3.877136 -2.0773463 2.9968455 2.7282557 -2.3014836 2.4435263 -0.42086586 1.3179758 -1.3223922 4.7446456 0.954987 2.8481488 -2.7953856 3.0532799 -2.1419606 0.99561924 0.32169455 1.709071 2.8102388	4-nitrobenzohydrazide is a C-nitro compound in which the nitro group is substituted into the 4-position of benzohydrazide. It derives from a benzohydrazide.
6436660	6.153258 8.006085 -3.2267737 -4.7109065 -7.3151364 -7.981993 -9.056572 -1.8734388 -0.8232019 8.242819 6.536466 -9.307654 0.20414719 15.532953 5.047651 0.6047794 8.155443 -3.0567605 -10.697423 7.460468 -9.225584 -9.913021 -8.118736 -3.789245 -11.079524 3.0033684 0.9271554 18.412106 -1.7725335 -7.128371 1.3930422 -0.39478397 -3.1338735 7.6027846 14.446708 2.6894178 -1.1730895 2.3687918 -7.2696037 2.7246048 -3.1623042 0.7280835 11.6951275 -1.2377727 -2.8131678 -4.416156 4.6286297 -2.7078257 -2.8242311 5.4596105 9.611216 -4.0463195 5.602943 0.11955704 1.8216537 5.949993 2.3372345 5.1548038 -1.1484448 -2.639437 4.3244815 -10.957086 -3.676418 12.356996 -4.158889 -2.6222816 3.216979 8.01088 -0.19299665 -5.2721586 -3.302399 6.775644 -8.291728 -3.687671 2.40197 -4.513114 -5.23848 11.976366 4.995174 8.067254 -2.5029206 0.4892068 0.9924522 10.541474 3.311073 -7.910991 2.4356277 -6.635478 15.250226 -6.592808 1.9575359 -4.720571 -1.6143754 1.168021 -1.9281769 7.7723246 -2.1481104 3.9647808 -8.149738 -1.591262 0.6598366 -10.521828 -7.4211445 0.27532807 6.9367676 2.541167 -8.461316 -6.001648 -4.3750515 6.7542253 -8.566947 -1.351921 -1.9603187 -1.6416793 5.743259 -4.0381207 -0.8095441 0.6398615 6.8291492 10.351507 5.6907673 2.2443357 -2.0173388 0.72032034 7.973249 -12.884314 11.658138 6.6624765 -6.021117 5.032236 7.487656 0.6089479 -9.569834 -0.56175935 8.304308 2.0471907 2.0597174 3.4044273 8.848258 6.861823 -5.988582 1.1489452 -0.9535471 4.95124 1.8297827 -9.211781 -5.906396 2.735311 -4.490886 -0.84571815 -4.397244 -5.9281983 -10.990999 5.3230624 4.967047 -4.6442146 1.9656371 5.8073354 5.142934 -4.9947658 -3.9624746 4.069076 -2.6300504 -5.8295355 -9.049885 -0.33781272 7.000081 2.281408 -3.605897 -3.4979174 -3.1500664 7.170931 -0.51443875 2.5039263 -2.8054423 -4.0502024 -0.2293927 8.152445 -3.7524252 -1.1909475 0.3032464 5.0136847 -7.595357 -1.9908229 6.578508 -0.28821632 -7.5478415 2.488946 2.1739068 5.8824887 8.018687 7.5752373 4.304996 -8.668606 3.615932 -0.06231731 8.187865 -0.45756015 3.3723097 2.8028212 5.442797 0.08455452 5.6451263 6.9137497 3.4592414 5.1346364 4.681926 -4.4233723 5.6571465 3.5440414 2.058728 -0.119928956 -5.318771 -4.190806 1.4401054 3.6281502 0.77491593 -1.890935 -0.4862411 -1.278167 4.1587 -7.360257 -2.9788432 -0.6994472 -2.2543106 -5.5389543 -2.8164492 1.8117249 -0.53921485 6.4016275 1.5441357 3.3104131 5.871408 -5.3990836 6.760612 0.1151259 3.2673256 -0.74065185 -0.4377903 -10.243909 -8.703131 0.10131435 -1.7014494 1.3041406 -4.251731 0.63561773 -2.861732 2.6502206 -4.165797 -5.9841886 2.8403602 2.3457363 -0.90623 2.9132318 0.98098713 4.7971377 6.0258813 -0.664852 0.67753094 1.832012 -5.3162937 1.2572355 -7.765331 1.1377866 -4.8109055 -1.0097696 5.1322556 -0.6187144 3.0799549 -0.7351877 -0.29328662 -2.9938543 -5.9155917 8.931516 6.5616007 -2.5481386 2.8733702 3.9795928 -0.08680838 -7.691984 -11.51021 0.018903337 -0.14058045 5.3384604 3.2963676 -5.07928 -11.616757 -0.24213424 8.796688 4.3308873 3.4971423 2.5669277 11.542786 -2.4449184 -5.990487 -11.540635 0.41964763 -2.344584 -0.3117 4.6524563	Dehydroergosterol is a phytosterol consiting of ergostane having double bonds at the 5,6-, 7,8- 9,11- and 22,23-positions as well as a 3beta-hydroxy group. It has a role as a biomarker and a metabolite. It is an ergostanoid, a 3beta-sterol and a member of phytosterols.
25108626	0.5667149 5.761546 -2.9666438 -13.269008 -1.5232856 -14.263969 -7.541721 8.452875 -6.8162017 6.5061088 11.882453 -15.071505 2.7364347 0.18614462 -0.025714725 -10.383266 7.778766 -2.9429462 -18.150877 6.065289 -10.891217 -7.238898 -2.5657325 -12.6151 -3.914195 0.19112745 6.488331 13.29926 -10.089945 -13.304661 -0.50305754 -3.4873261 2.9700947 15.036508 4.459009 8.733243 -1.147105 7.5030622 1.678645 11.731157 -4.0433965 2.3843482 -3.3422673 -7.7919574 -12.830647 -3.8335743 5.806665 -0.50114214 -4.2985787 12.271777 10.99962 2.603609 4.227024 8.133615 7.1438766 0.9673491 2.2127297 -3.8262281 -4.420803 -4.0092854 2.9198573 -6.2538652 8.185412 5.346368 -8.445547 6.9067564 9.1355295 6.7914824 0.67881405 3.9325557 3.1476727 8.2556925 -14.938385 2.8118083 -7.382697 -1.1215023 -11.31488 2.0286279 8.369262 16.215637 -10.752341 -8.582834 -6.4767275 11.388446 6.73175 -5.8063397 1.2292103 6.6976957 13.171611 -1.9649422 -4.6435323 -1.0535264 -3.3328414 9.2932 -0.5442493 2.474017 3.3830235 -0.6773647 -5.6303406 6.1891994 1.7310854 -0.28528088 -7.6059184 -5.20027 2.2386599 -4.657872 -2.621802 -4.8491583 1.7533002 12.024216 -13.820902 -5.7855425 -12.26512 1.7091551 5.6454377 -5.032691 5.738328 5.435445 2.813941 12.224781 6.5969644 -3.3766704 -5.7402077 -3.777958 8.383885 -15.335386 17.741337 17.241964 0.025524165 9.249312 17.537424 -0.765616 -12.12963 12.533624 9.511295 -3.0281463 -6.237084 -0.9974348 17.102386 5.980385 -5.421726 -9.966686 2.3117063 10.047632 19.057632 -18.814564 -4.9490914 10.643634 -16.129517 -1.3159558 7.771609 -3.1894956 -12.145981 5.6767087 -2.4046988 -1.2012877 8.213307 6.792912 11.065277 -9.95155 -13.323275 -0.77223986 -8.296468 -11.681192 8.250602 -8.616899 20.139698 11.203059 -10.2882 -3.5410807 -3.0522802 9.381013 5.9411073 1.1437473 2.4580767 -9.521523 18.81206 14.903247 -16.235086 -14.558802 13.677842 -4.1438413 -8.421076 4.0607195 7.9878135 3.9587982 -8.973785 4.0386477 5.154874 9.130225 15.972637 6.988991 1.974015 -6.1412225 -7.2606044 1.195009 6.154494 1.8821703 2.3670278 -1.8427405 -8.185041 -12.655584 2.8360922 9.16975 -4.7692733 -2.248973 5.689199 4.4747996 10.275034 7.2545867 0.11430852 6.220048 1.9833162 -1.8400346 6.160483 7.2509065 -10.510985 4.186933 5.2006383 1.5693306 3.7890706 -3.4010885 -11.448949 0.4353528 -17.938465 2.6402307 2.7643728 -1.8522476 -8.252071 3.792139 2.0514798 9.580768 -10.281132 -6.162832 0.22277218 6.634017 7.3053718 -0.22133538 0.6154988 -1.4263649 8.985357 0.27303398 -3.0489461 -3.319588 1.1768371 -5.2704663 4.8054633 -0.41146874 -7.8860393 6.934598 10.993888 8.359548 3.3757305 5.6787043 -7.539847 4.5441995 10.294349 -6.8913336 4.7748017 -7.143518 3.509564 -7.8288627 -5.6288137 1.6637353 -1.5093708 1.3195386 0.7673809 8.41592 8.789525 -1.2553532 -2.9440665 -2.808488 5.985929 10.766069 13.101553 -6.711307 -0.48567358 7.055049 -0.8959095 -0.47847402 -14.169741 -5.616204 -6.6035604 6.1409225 11.5877905 -2.0454834 2.1573026 -0.26078588 8.623221 -2.0561416 14.4703045 -1.8163853 12.618561 -7.3670306 -0.786298 -13.680748 3.2630546 5.0621777 5.1090865 7.6766086	Boc-Gln-Ala-Arg-7-amino-4-methylcoumarin is a tripeptide consisting of Gln-Ala-Arg carrying a Boc group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It is a tripeptide, a member of coumarins and a carbamate ester.
403788	-0.040902965 3.3350785 -1.614383 -0.33327347 -0.5259509 -2.2754095 -3.5975246 0.71676517 -1.228004 1.4181495 2.0611882 -1.6944187 -0.08241543 3.324551 1.6876396 -1.1034834 1.2529113 0.5896656 -3.3639493 2.3502817 -1.875328 -0.18698344 -2.057029 -1.4194834 -0.79406965 -0.436242 -1.8229427 2.7858675 0.10769398 -1.7636666 0.038413912 -0.456485 1.8941746 1.387783 0.60250473 0.7645266 1.5280248 1.5045359 0.0357897 -1.0084871 -2.0192122 0.88123286 1.9392645 -1.0477341 -0.65405643 -1.6734029 3.448411 -2.7906325 -1.4978596 0.008183427 3.0469337 -0.6609474 1.540739 0.92425036 -0.9672338 0.72679335 -1.5264972 -1.5349553 -1.941113 -0.3034345 0.726644 -0.78488076 -0.66633385 1.6875908 0.075713575 1.4235492 -0.611506 0.056275666 -1.1136749 1.2571257 -0.53667116 0.99567264 -0.57267183 0.09848641 0.09343857 -0.87867117 -1.1583301 3.3385272 2.5591447 2.7677355 0.8283627 -1.259471 0.71136576 1.1251554 -1.417181 -2.2445507 1.8008962 -1.9414469 4.4267416 -0.96934474 -0.14252552 -3.1966767 -0.97335434 -0.37947634 -0.8976899 0.7874958 -0.16343148 -0.42701218 -2.5534265 0.20373517 -0.3743514 -2.0208397 -2.656991 -0.8979777 2.2413926 1.2899165 0.44633132 -1.4069556 0.5013183 0.75782 -1.072006 -0.6015176 -0.08017375 -1.0022352 3.3626733 -1.5132389 0.30467832 -0.025964603 0.98786116 2.2509618 0.14282998 0.05814442 -2.617786 -0.1870077 3.1310434 -3.0504916 1.7557068 2.156338 -0.09330836 1.2719693 1.5833864 0.38647512 -3.1067898 0.21434434 3.2153597 1.4541669 0.3521027 -2.1976912 -0.18458082 1.4532925 -0.68349123 1.028782 1.3205242 1.5714049 3.373995 -2.0092058 -1.3282242 1.2230057 -2.4896607 0.3524567 3.2519598 -3.330001 -4.055862 1.1413643 -1.0786577 0.06324806 1.5754207 -0.07008971 -0.35391197 -2.3116345 0.2996183 -0.354649 -1.8748175 -0.70254374 1.3777448 -1.3288934 5.0840216 1.3485959 -0.9707966 -1.4665687 -0.54140043 -0.9357295 2.8385544 -0.9114833 1.2352254 -1.3323432 1.3475637 -0.34603125 -2.5474534 0.74623954 1.9643022 0.5962176 -2.7353542 -1.4060314 1.4900383 1.0298741 -3.0083938 1.2501028 -0.28573188 -0.0942312 3.3016405 -0.59875786 -0.41532502 -0.8097281 -2.2164397 -0.895467 2.3470943 -0.33262604 0.23901317 0.3016706 1.0532644 -3.7806153 1.0593185 1.9208039 1.5701468 0.3686115 0.64521796 -1.329262 2.3473995 1.828954 -0.500689 3.1900587 0.6558649 0.021802934 2.3081472 0.84644556 -0.9202498 1.5959045 -0.74618673 -0.67769754 2.0330677 -4.8257747 -1.4503075 -1.7745142 -2.2590802 -1.180141 2.436413 -1.7832468 1.363976 -1.0399863 1.4138105 3.5665834 2.3316505 0.10353835 -0.2361185 0.33320674 -2.2438638 1.3318126 -0.30332363 -0.87705314 -0.3260731 -4.088129 -3.1300373 1.2336336 -1.1246884 -1.90102 1.9398113 -0.019350387 -3.0447948 -0.063127264 0.72986305 2.953925 3.1381845 0.75020814 -1.0566711 0.53753084 1.5810713 -2.114842 0.072825864 -2.7616873 -1.369424 -0.38028508 -2.1719608 1.4039421 -2.9722462 -2.1073275 -1.1476882 0.13560465 0.8298049 1.9826672 0.80134237 -0.500011 0.40768543 3.58735 4.9625907 -2.3239028 1.3781778 2.7250965 -1.1289586 -0.95106137 -3.619108 -3.6061165 -2.814059 3.4771748 1.767056 -2.01824 0.26642326 -0.24702789 1.5079329 0.4235952 0.7440053 0.3721844 3.657461 -1.1001273 1.6499593 -2.5454004 0.5385656 0.0577155 1.0401387 1.9492456	1-hydroxy-2,1-benzoxaborole is a member of the class of benzoxaboroles that is 2,1-benzoxaborole in which the hydrogen attached to the boron atom is replaced by a hydroxy group.
3562	-1.3299029 0.51537687 -1.4179894 0.9649698 -0.34821087 -0.1743409 -3.133744 -1.4082423 -1.8733083 1.5941582 2.6385603 -0.20583946 -1.2618945 2.1376367 -2.5035887 1.5866456 3.1664784 -2.097803 -4.4683466 2.1928034 -6.4093137 0.35066295 2.1712618 -1.5184155 -3.1681745 0.042028565 -0.020339683 2.0200205 3.2084565 0.21485221 -2.693493 1.1184491 2.1588259 3.6655328 -0.19784853 0.5363024 4.6938734 -0.2519508 -0.4796426 -0.3345646 -1.934886 -2.915228 -0.71713865 -1.8503958 -3.086088 -1.3099858 1.9490379 -2.5767105 -0.123671755 -1.0573729 1.7560878 3.0606554 2.5370004 -0.3769166 -0.061681792 3.6648033 0.83060145 -2.6686344 -1.5900491 -1.783008 2.3577738 0.30143258 1.729603 0.5181176 0.29770926 0.9607173 2.7012918 0.18630339 2.340891 1.1515157 -1.803477 3.729282 0.23215953 0.13541827 -1.9241875 -1.6391453 2.171961 0.095413916 4.223715 -1.0554249 3.0307803 -0.195538 -0.722022 0.0045933723 2.202273 -3.4218216 1.3347459 1.5941391 4.4637666 1.2440493 -2.9509025 -4.8454323 1.2448803 -0.2898021 -1.3543067 2.1430554 1.453971 -0.8012603 -1.0267541 2.197912 3.4503467 0.31190863 1.4864442 -1.459777 -2.1789107 2.1559505 -0.27625358 3.8462532 -0.36359647 2.8167753 -2.3212838 -1.0906174 0.59388226 -1.1114684 -3.2113903 -1.0780828 -3.7970567 0.6436316 0.51654506 -0.43455428 2.154595 -3.2786949 -2.6543298 -1.4170678 -1.6137817 -1.8150548 3.4263854 3.159398 0.19451112 2.2301726 2.4322453 -3.5417852 -5.1420293 3.3796303 2.4776607 2.354391 0.54241884 -1.7975558 0.77742904 -1.2089177 0.06266317 1.9885155 2.3894908 3.9268146 2.9051173 -5.658558 -2.5503263 3.5022511 -1.5744687 0.72364175 -1.5074743 -3.3721259 -0.043762717 3.036909 -0.12357272 -1.4042357 2.4664881 2.45835 -1.4809346 0.17595743 1.1404248 -0.7133016 -0.79897124 0.17021114 -3.5937984 -1.8813741 4.524553 -0.95458424 -1.4878913 -0.73665124 -2.0844607 0.29128775 3.835142 -0.75064343 4.372282 -4.5853534 3.8692634 -0.53964823 -1.0311183 0.7018767 4.390253 1.6318898 -0.075396605 -1.24658 3.8459046 1.1917824 -4.035411 1.1412536 2.886488 2.1224914 5.548319 2.6875129 0.37884384 -4.520602 0.22046155 -0.44986805 2.1489751 -1.4760575 -1.4837649 2.8472168 1.4068458 1.3872023 1.5578649 0.5753955 -0.16468763 0.6202071 -2.6144638 -1.8349397 1.171313 0.6221805 -2.5077546 1.8521144 0.8820712 1.9633323 4.2181635 1.4390693 -2.6875665 1.4847212 -3.2475314 0.8238645 3.3426142 -2.3193736 -1.2717502 -2.3541906 -2.3998835 -0.965098 -0.652241 -0.85898805 1.5480032 0.24897301 3.395816 5.4719515 1.4705698 -0.19331926 1.1377553 1.7869571 -1.0578841 2.496829 0.3514336 -0.20320286 0.634835 -0.05535859 -0.56587607 4.807596 -0.33215794 -0.20283206 2.7848186 2.019039 -4.7942514 -0.72467995 0.89515716 3.431752 4.710201 0.33238405 -3.5952597 0.61845976 1.2936769 -2.8275745 1.643295 -0.36829698 -1.0092413 2.310776 -0.20064661 -0.37454048 -1.7599833 -2.511684 1.4651306 -0.8112935 1.756888 -0.48590335 1.2850746 -0.96715766 2.564045 1.5188268 7.1218147 -2.2191224 0.36617458 0.56089693 -2.0794785 -2.2991252 -4.2378387 0.17429471 -5.265805 1.5854895 1.7081206 0.22638747 -3.1007338 -3.598688 -1.3038185 2.0762038 3.1197453 2.1799884 2.3015382 -2.8697352 2.1236541 -3.3796186 0.28343382 5.799546 2.0433037 0.7646237	Halothane is a haloalkane comprising ethane having three flouro substituents at the 1-position as well as bromo- and chloro substituents at the 2-position. It has a role as an inhalation anaesthetic. It is a haloalkane, an organofluorine compound, an organochlorine compound and an organobromine compound.
13308	4.176512 4.9932036 -3.4804153 -0.44223776 -3.256287 -5.9031825 -6.341875 -1.3643275 2.0746453 8.6645975 6.5273166 -5.9975834 -1.9342768 11.254973 3.8438897 0.5953521 9.51342 -2.0009427 -8.747343 5.9008503 -6.477382 -8.542991 -7.2753034 1.0619386 -6.4003205 2.1271298 -1.1104537 12.537888 0.6616465 -5.3885098 0.036801323 1.5269316 -0.43164507 4.792411 7.796847 0.16505128 -1.2687503 3.891454 -3.427803 -0.89063025 -4.1478066 2.812377 9.63153 -2.8994303 0.32341456 -3.6121545 3.5190005 -3.4898179 -2.8500633 4.792398 5.763391 -4.040469 5.5650444 -0.7746813 1.6829154 6.365349 0.159309 4.024378 -2.3437896 0.12570083 7.1345572 -5.526172 -3.9394224 5.728515 -3.009331 -2.445403 2.453572 5.4032793 1.0246713 -2.558555 -4.7147303 1.602214 -4.305351 -0.11062203 5.194111 -6.0225368 -1.0728049 7.730961 4.0109353 4.066155 -1.1918424 -2.6203337 -1.3547691 6.415577 2.192059 -7.0162835 5.020374 -3.6594806 10.350867 -4.3996305 4.5620008 -2.6466887 -2.3284051 0.97362685 -2.0478568 5.374264 -1.0746601 0.6748218 -4.4735804 -2.2916436 -1.3042842 -8.853319 -8.146873 0.1452412 7.00448 3.2082596 -5.146246 -7.7483277 -5.3398433 7.0222015 -9.043033 1.3286837 4.984703 0.39083362 6.8256693 -3.816728 -0.16570812 -1.8544424 4.3153005 5.4341755 2.8476124 1.60936 -4.1462073 -2.9506316 7.5813966 -8.709978 7.592751 4.074471 -4.57909 8.369837 3.7007947 2.361903 -7.1611676 0.24563515 7.2010527 3.7461073 5.730666 3.1696138 4.719875 6.5397944 -5.1050043 0.57675034 0.57221913 4.1618557 0.8748178 -2.6174564 -4.8289723 2.771064 -3.2817166 -0.1909236 -1.6355375 -3.9775403 -5.758411 1.4381919 2.9141994 -1.8064526 5.240276 2.6700783 3.6176507 -2.9378948 -3.5948734 1.9625083 -6.3791203 -3.0301516 -7.915158 -2.6494606 7.370611 0.45934352 -5.528787 -3.0388293 -0.56748426 2.9758825 2.2201006 0.7751928 -0.46480867 -3.7336054 -0.5432812 5.759314 -2.1379657 4.3110414 -1.1436391 6.571086 -7.678389 -2.400784 5.270351 -0.08262067 -4.394546 2.0330923 2.2144558 2.767739 7.1523566 4.349298 4.502805 -5.2827625 1.3266679 0.975464 7.112381 0.4132133 0.9360419 2.4725451 2.8637116 -2.45861 4.1939125 5.141006 4.5844073 6.3680058 2.687238 -1.3888742 1.5282283 5.2002535 -1.6257299 1.9017956 -3.4128528 -5.0055842 3.1928723 1.6392659 -0.81246775 -2.5067494 -2.27647 -0.12474899 5.424954 -8.159906 -2.8151348 -0.50785995 2.0028744 -6.2152586 -0.353897 -0.2252256 1.2925826 2.9602845 -0.03975205 1.4117532 5.5427666 -2.4388974 0.92718476 3.0880933 2.6512263 0.479139 -0.11699246 -8.164692 -5.5652537 -2.0584896 -4.716269 3.1663141 -6.150925 -2.7466116 0.8049824 4.443996 -2.5373766 -5.1645126 1.928662 1.691114 -1.9335567 2.9322004 -0.44454205 6.576615 4.7835255 -1.900675 2.1374178 0.9013496 -6.0627894 1.9814593 -4.6528563 1.4315505 -5.992504 -5.0201836 0.7360704 -3.2197695 2.951064 -0.32823247 -0.7024371 -0.4741952 -5.10775 5.8785677 8.178497 -2.4115338 -1.0806928 -0.32725567 -1.144948 -6.684071 -7.926684 -4.648217 0.55659014 3.2422948 0.7604635 -5.961296 -9.999384 -0.10241659 7.2967334 3.5474653 -0.3509271 -1.3392935 10.564401 0.6145579 -2.3058705 -7.28962 3.726728 -2.7763045 0.3914923 4.972121	Boldenone is an 3-oxo-Delta(1),Delta(4)-steroid substituted by an oxo group at position 3 and a beta-hydroxy group at position 17. It is an anabolic androgenic steroid that has been developed for veterinary use. It is a 17beta-hydroxy steroid, an anabolic androgenic steroid and a 3-oxo-Delta(1),Delta(4)-steroid.
25164114	-3.3371148 9.860425 -2.2512949 -4.9621277 3.4965785 -10.566753 -13.817764 5.5696073 -7.972958 4.1849346 6.9550714 -6.989406 -0.059243083 10.697283 7.5416217 -3.9228086 2.7024877 1.9965706 -11.484898 5.597103 -7.6134586 0.64029837 -0.96932983 -8.572354 0.416788 -1.4875649 -3.7203603 9.235353 -2.7313077 -6.7285323 -3.3714972 -0.027554385 3.9541202 0.9321875 -1.7118539 6.6780963 5.079773 2.235876 0.5192076 -1.4089538 -4.6174765 5.1417 4.511094 -5.9056106 -4.037797 -5.968601 12.758983 -6.4232707 -0.5084622 3.1402307 11.205857 -0.40566075 4.8974724 4.3014746 -5.8572607 -2.614672 -4.7815456 -9.118804 -9.469149 -0.060409117 -1.9472777 0.433398 -1.8205044 2.4002802 -0.96983546 4.7804923 -4.3382225 -1.176063 -3.1155703 6.843163 -0.65815043 4.9107795 -3.3580604 1.4071069 -2.6740932 -0.9694984 -5.7551317 11.263285 7.3145905 11.291094 5.131426 -3.501861 4.6871686 -0.29455283 -5.675992 -0.9823954 4.282404 -6.4848166 12.055833 -2.7968924 -2.5629513 -13.566507 -0.20956682 -0.22930002 2.5552835 0.6846567 -2.894771 -0.36441165 -10.591473 0.05850701 -6.568236 -4.9133916 -6.0646596 -4.4600725 6.0208397 2.1695063 1.832376 -7.9582596 3.3314202 1.9820561 -2.5484827 -8.281818 -8.50675 -4.60131 10.1271715 -6.685958 6.3164372 2.3796854 2.1894717 7.8533373 2.601499 -1.7814257 -9.065898 -0.42854387 15.258398 -9.924887 6.405024 8.198564 1.6031641 -1.0807918 8.997201 1.2617321 -10.354207 2.8526254 9.733517 6.8608503 -6.311219 -10.9885435 -1.572929 7.1658645 -3.3055813 0.6922559 -0.6467982 7.1222854 15.961389 -10.890729 -1.2725899 0.08442533 -10.356837 3.5155876 18.598734 -11.026383 -19.612484 3.358817 -3.5968194 0.0632263 3.8025656 -0.39522058 1.8626933 -14.286521 -0.5026692 -1.2058914 -7.5333223 -4.014547 9.019711 -3.6581185 16.318504 4.8170466 -2.9005315 -5.4782844 -1.3645887 -5.1282897 11.235695 -2.3024435 7.3012185 -8.218871 5.4046764 -3.0028963 -9.690643 -0.6653055 13.045602 0.15903467 -7.588681 -3.8395457 7.07448 1.7088972 -11.970027 6.117487 -5.2465396 -0.75029355 11.717228 -6.024371 -1.5155349 -5.21241 -9.707451 -5.725302 3.775313 -0.47049254 -2.042916 -1.5975705 2.796296 -15.8691025 1.9878029 4.018762 1.001478 2.620225 0.5772971 -4.6892104 11.165635 4.029772 -2.173093 13.948476 3.688101 4.8000236 8.095844 2.6208963 -4.541551 5.6990175 -1.3934891 -6.009121 4.8496275 -16.970758 -9.640966 -6.825072 -12.266663 1.830037 13.410303 -4.531481 2.8443468 -6.8360343 1.9353514 15.247302 5.752696 -3.3989077 -5.0054393 -0.6291652 -4.430418 -0.65764207 3.1589894 -1.2474977 -0.64285046 -9.850586 -6.9160767 0.69788575 -0.9052079 -5.870119 6.7600875 -1.6925292 -7.9526534 3.6752687 1.6323876 9.711722 8.9838705 -4.991385 -5.9907436 0.18394855 5.9990926 -7.2586527 0.5737413 -11.69715 -2.8606322 -3.2959912 -11.592316 6.8248773 -10.414129 -3.6072102 -5.8972383 1.3064795 -0.5533676 8.890957 3.9842443 -2.5488713 3.0899143 13.507615 18.382938 -6.690688 5.932719 7.788871 -0.35648215 -1.5066044 -10.330706 -14.005292 -8.017819 11.959283 5.3009825 -4.021864 9.318014 -2.1497989 6.9544835 -1.222808 2.0876951 4.754176 8.43265 -4.2133737 4.804886 -4.5060687 2.3390288 1.6510942 -1.4510026 7.3822236	8-benzyloxy-5,7-diphenylquinoline is a member of quinolines. It has a role as a fluorochrome. It is a conjugate base of an 8-benzyloxy-5,7-diphenylquinoline(1+).
46905044	-4.078094 9.117418 -2.242483 -2.5089858 1.467987 -15.990162 -3.9181566 5.243206 1.6345053 0.23222156 4.0277843 -8.8002825 -1.1208656 10.07396 1.5303681 -3.2757835 2.9217944 0.5805305 -19.286417 10.351278 -9.353841 -8.531579 -5.8875194 -7.3041515 -3.9279194 -0.0111293495 0.521355 6.3287168 -3.2929835 -8.734555 -1.3856838 -3.4113874 5.9580555 6.0384827 7.3795624 5.1303177 2.139459 5.677125 -0.6481509 3.876249 -4.3165593 3.283482 0.39910585 -2.8543842 -8.248669 -2.031322 4.3799 2.8317523 -2.703399 8.05497 9.516448 1.1264246 3.410687 4.4830933 3.521232 -3.3570535 -1.783755 -3.6216764 -5.2562685 -1.6909357 -1.8927556 -1.862508 4.6020036 3.7088497 -7.8597846 5.1252956 1.0685964 4.9142947 -0.19677971 -0.50097406 1.4115652 7.102904 -6.2272954 0.30519074 -3.567463 -2.0300746 -9.062685 6.690054 4.004258 10.899913 -4.022419 -7.5651517 1.1727531 5.240623 -0.16501433 -2.757603 6.4790306 3.0567813 7.185639 -3.2613895 -1.9945941 -4.1855984 -0.8218518 4.6076465 -1.8503323 1.2962945 1.2757621 -0.11105614 -8.61586 -1.1963998 -0.5846321 -0.1944426 -10.9302635 -4.571707 8.508265 -2.1260872 2.74899 -2.9515593 -0.8792386 5.9944897 -4.2079835 -7.869225 -5.004547 -1.6018425 10.526164 -6.149251 5.6090474 3.301548 6.9210033 9.771772 4.957946 -2.2067912 -13.112041 -3.0910013 10.215394 -11.443322 13.323187 10.175886 -0.58967817 6.870603 10.275383 2.1210153 -12.945754 9.684199 18.085907 2.154804 0.043241292 -5.1508017 10.916428 11.207948 -1.8176093 -2.4081495 4.7528353 8.36221 19.704124 -8.025784 -3.7598064 9.091378 -10.809466 1.4948617 10.930508 -1.06244 -17.728115 1.6673093 -1.1336101 1.4107732 13.646185 3.4495754 7.9964437 -10.122529 -7.509088 0.51969326 -9.66793 -7.5862827 5.036823 -10.246351 21.31387 5.631451 -6.2563887 -3.845177 -1.6372627 2.1062982 9.18648 -3.8863115 2.8633764 -4.3682957 12.054823 5.509448 -5.6885195 -3.0571115 6.820424 -2.7027898 -7.852287 -0.3207813 8.875572 -2.6634734 -6.2896185 0.17662543 1.6525042 -1.5857446 14.783765 2.0088236 2.8516376 -3.542233 -6.2320004 4.278413 5.2824907 -0.58959115 -1.9878945 -3.5454142 -1.4673282 -11.216804 4.6067724 5.9563885 2.5413852 2.589084 4.8400683 -3.279163 8.655253 6.144972 3.4060082 6.693872 -0.6971097 2.7339182 5.652151 5.20056 -5.296385 3.79164 0.89853567 -4.948075 -0.042741552 -8.728586 -7.1219816 0.4478073 -12.095404 -3.21295 -1.8585716 -2.6435199 -0.13856646 -1.9540558 0.7490095 8.0391655 -0.10355287 0.052431166 -3.3844762 -1.0931499 4.896874 0.8048446 -1.8316813 -2.4834795 3.3459644 -7.544188 -7.025391 -1.207325 3.4920847 -4.6574545 3.2764294 -2.427106 -5.777806 2.29802 8.669967 8.312365 -0.13320993 3.1510625 -4.678631 5.3098764 5.6830053 -11.8775015 -0.3571883 -2.1124463 -3.0688968 -5.4856033 -5.711872 3.4566817 -5.241451 -2.5047767 3.5148165 3.4068944 4.5268483 -0.20003742 1.797371 -0.046472237 1.7029886 8.730564 14.951431 0.8849892 4.1691318 1.1126899 -1.971288 -1.0058659 -5.9648795 -8.182364 -4.646132 6.355484 8.446047 -7.2709336 -0.5098617 -1.6728598 8.944495 -0.7856628 6.226681 -2.351086 14.499785 -6.3708982 0.19331521 -8.012208 -0.028583378 -1.2940261 4.4343905 5.153798	L-tryptophan polyoxin C is polyoxin C in which the primary amino group has been condensed with L-tryptophan to form a peptide bond.
23259517	-2.9846778 5.9352427 -4.842274 -1.3678786 -5.8546553 -3.094453 -6.9043765 3.698921 -1.60023 4.523201 7.2520595 -6.3406286 6.3531575 14.368306 5.121871 -2.6902575 9.39679 2.6085072 -14.306459 4.7382374 -5.3300714 -2.417943 -1.5163677 -6.058077 -4.8686304 -4.292379 -1.7493064 10.570259 -5.4814262 -7.006248 -2.645482 -2.0816648 4.2649508 7.075847 4.524682 5.1960964 4.18252 1.6481782 -0.046985745 -0.47671142 -0.09817378 0.6907147 3.730994 -6.9742317 -3.2883768 -2.8979852 7.9281325 -4.201576 -0.9238018 -0.7779079 9.080645 -2.5698116 6.773602 5.0756407 -2.8856351 3.0142345 -4.642686 -5.2715683 -5.3012257 -3.1972344 0.90000576 -0.60435015 -1.9900316 7.971847 -2.7796974 0.71561843 0.66025645 2.885944 -0.40547782 1.3461686 0.18331116 4.9169717 -4.4022264 -0.85930824 -0.833971 -0.9329985 -7.2275834 7.9364552 10.1259775 11.513805 2.8403926 -1.9249128 4.7578835 7.8658795 -1.6267434 -1.7276441 3.32912 -3.1500852 10.780688 -5.455598 -4.357012 -4.159375 1.9171484 1.3686104 -1.1383057 5.7925487 0.74710774 1.6021127 -6.4622526 0.10240726 -1.911838 -5.1180377 -6.1116595 -1.2475724 4.5033956 0.4763928 2.9393783 -5.1107078 -0.36941746 6.3855586 -2.9045594 -6.5240426 -6.8576193 -6.3204236 4.062807 -1.0878003 1.8237735 -1.1248972 4.7785363 7.804931 1.4017998 -3.049287 -6.9189005 -1.060565 8.216939 -10.300277 8.608327 3.970956 2.887704 6.85535 6.2562814 -5.222784 -11.632865 0.80687153 11.750207 3.7454815 1.0163769 -2.8495302 6.472416 10.471838 -4.324926 -0.8841101 1.4029564 6.1165934 12.277535 -8.327743 -6.073373 5.1990404 -8.51428 1.0833151 6.527658 -4.657258 -19.423843 3.6015868 -0.36907816 -2.4202478 2.5843523 3.0321698 2.519262 -8.607982 1.271933 3.9022958 -9.430557 -2.439067 2.7289822 -5.910377 13.39014 6.819925 -4.8471556 -5.0013437 -2.2722723 1.0335689 6.713473 -3.7002227 4.991229 -5.296075 4.3049564 1.8181722 -1.4916388 5.2527843 6.834084 -2.5608132 -4.4450164 -4.524641 7.349185 -5.7309227 -13.122146 7.942937 -1.7079084 -0.776711 13.380341 2.3592043 1.3873042 -4.115232 -1.3321451 1.3313348 6.0207105 -5.965414 1.2168386 0.09045148 4.6946416 -10.718063 4.4522595 2.8952203 -2.269618 4.6796865 2.2698882 -8.115485 8.769964 4.1718287 3.2345583 11.979621 3.8226423 2.8884115 9.002242 0.659174 -1.3445959 5.2117224 0.114656635 0.8248815 6.1900425 -12.645347 -5.280297 -3.3773408 -12.373232 -1.9887817 5.5484624 -7.007442 3.6824882 -5.0761876 1.4370632 10.969147 7.151298 -4.578194 -0.38515517 -1.5978925 -1.4046301 0.72325826 2.2181134 -4.4990144 1.1957669 -8.885892 -6.2567453 -1.3336027 -2.4087198 -1.7996633 5.7534256 0.82498467 -6.0982423 1.4789692 6.0342007 9.205182 6.010706 0.4044167 -4.676637 1.6918746 5.269323 -7.522575 -0.23142767 -6.310001 -2.5933223 -2.3096647 -11.534859 0.7664532 -10.154032 -1.6155012 1.8435308 1.5309337 3.1993754 3.8691795 2.0863924 -3.4755654 0.017076675 13.23364 9.420364 -8.156146 4.7942047 10.363182 -1.3048315 -6.6240454 -13.413937 -7.1155467 -12.354427 8.421253 6.971304 -5.8333306 -2.5045052 -0.07962409 6.788816 1.7188877 4.0545974 2.0328236 11.834449 -3.545682 2.2001736 -4.2007904 3.5471244 2.9168026 1.5650334 3.7514818	Meleagrine is an indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum. It has a role as a Penicillium metabolite. It is an organic heterotetracyclic compound, a member of imidazoles, a lactam, an enol and an indole alkaloid. It derives from a glandicoline B.
18171	1.4959912 0.39653283 2.2171319 -1.1652622 -4.6797996 -5.7883596 1.5961599 2.7387764 -0.02790615 5.201959 1.1036416 -1.5466988 0.5367662 -3.0983243 -1.3387908 -2.468538 3.1882768 -1.2359171 -3.5410964 1.9680452 -5.5973206 -4.560884 -1.2105511 -5.64568 -2.155921 1.9056106 2.5208352 4.0147824 -2.6167629 -4.00889 -4.398562 -2.896102 1.8562236 4.5033484 1.2013927 3.193816 1.205953 4.2853575 -0.15558086 8.86809 -3.5812364 -1.4196626 1.0167273 -0.042593036 -3.2835097 2.6855178 2.4540603 -1.2836308 -3.998327 0.3520897 4.551515 1.3644562 3.8111386 3.586038 4.127029 3.654429 1.8693359 -0.6674553 -0.9572259 -1.2397637 3.5414064 -4.656225 0.9512337 1.443316 -1.2138366 0.59374774 2.693803 1.3788581 1.7962404 -0.81241727 2.6125355 2.544876 -5.3317046 -0.42308864 -2.6332815 -1.7465395 -1.6426091 -1.1236947 1.348563 1.1389228 -1.0166476 -4.1018896 -1.2387413 0.4908417 2.3368576 -1.889152 -0.71242523 6.725477 -0.255113 1.8590789 -1.4076838 1.5629575 -0.38549808 2.7160594 -3.0557933 1.6009132 2.3550072 -0.77678466 -1.2122321 0.05843778 2.6803234 0.26779467 -2.0193598 -1.7519698 -3.2472725 -1.3362128 -2.0332422 1.1868222 2.047867 3.2547283 -2.058672 -0.12730306 -3.770901 -1.0673505 0.46440196 1.0428213 0.8164016 -0.61775863 1.290635 1.5547487 3.7034745 -1.7728167 -2.809939 -3.736848 -1.6890818 -1.8638868 3.2790084 3.8247042 -0.74094856 3.561835 3.028165 -1.4153543 -3.7871993 1.4946716 3.4214373 1.7643741 2.3895023 0.45414466 8.776647 0.11898655 -3.077592 -0.30719277 0.28102353 4.8993216 5.620869 -6.421156 -1.2960075 3.444767 0.16783603 1.50511 0.732211 -2.7687461 -4.8461757 -0.3879922 -0.3034711 2.3868675 4.652794 2.1045043 4.2949862 1.1133502 -5.696944 2.157384 -2.255069 -3.0125263 -1.0333625 -4.522767 6.352417 3.9443414 -4.022249 1.3081211 1.4902745 2.7121048 2.4388876 2.5129287 1.6424766 -1.6671997 6.389749 5.576579 -0.8184991 -2.3042736 4.7143693 -1.5655409 -3.778008 0.6874075 1.3684981 -0.30278707 -3.9477592 2.9971993 1.2460406 2.286897 5.7248306 5.1420465 2.3239136 0.29961377 -2.648106 3.8914125 4.298007 0.8874676 -0.16747282 -1.4292204 -6.5825195 -2.2352362 3.414086 5.6288915 -2.5760918 -1.715103 3.03402 0.9166853 2.6992776 3.2611527 0.9088224 0.74773407 0.22772816 -0.28174147 3.7424338 -0.79309547 -5.73081 -2.304945 3.9794 0.96682847 0.23644939 0.39612412 -3.309581 3.7949183 -6.082097 -3.4819465 0.13366586 3.4590242 -0.9987887 -1.0207604 2.8496683 3.320625 -2.755263 -0.28436914 0.9887718 1.1714646 4.2434225 -1.7610215 -1.3766314 -0.32850435 2.4694278 0.66255355 -2.306841 -0.22640276 2.4219213 -2.3190117 0.6036092 1.8250414 -3.1798568 -0.84591293 5.5635605 3.4966757 -1.0948893 2.4239128 -2.5218608 0.13283011 3.119039 -2.5211332 0.22401574 -0.4622921 1.9696014 -2.2967708 1.1430453 -1.1666431 -0.045214705 0.2092874 1.9403836 -1.1877557 3.4448228 -1.5028151 -0.9255201 2.689301 5.6777964 5.4245324 3.8316698 0.025955647 -0.5108796 -1.8358667 -4.4557037 -1.5411665 -3.466838 0.056306615 -3.245767 -3.593221 3.4973845 -3.3201017 1.0599372 -1.6431465 2.4377022 0.7325159 9.273474 -0.9549048 3.6873794 -3.22487 -1.6325878 -5.014757 -0.7952887 3.0404165 7.7165384 1.6909359	Diammonium citrate is a citrate salt in which two of the three carboxy groups are deprotonated and associated with ammonium ions as counter-cations. It has a role as a buffer. It is an ammonium salt and a citrate salt.
50900415	1.6602007 4.7236724 -3.3024588 -1.409237 -6.7471104 -3.0916874 -5.741234 -1.0427964 1.9709326 4.540744 6.4771075 -6.8097553 -0.5920546 11.107113 3.2234805 -1.7698548 8.441637 -1.0202526 -9.864552 3.3669887 -3.1571698 -9.137531 -7.7202225 0.67896044 -6.264171 0.8761293 -0.9900155 11.024981 -1.1757885 -6.308149 2.0349908 -2.7483974 -0.7697782 6.4290113 9.101186 1.3775063 -0.15743247 1.7446611 -2.3060906 -0.27649325 -3.2010238 2.5305073 8.778158 -5.062816 -1.4122881 -4.818764 2.481171 -2.6669009 -2.188663 3.2448332 7.8806167 -3.9937212 3.0849314 2.0258014 0.002088111 6.6477547 -1.5746105 2.454217 -1.672353 -0.31714326 4.6452594 -5.751202 -4.1507854 10.022333 -2.9565907 -1.0206227 3.962907 7.012565 -0.033508934 -1.3682055 -3.0500386 1.1886326 -5.6174345 -1.4856069 3.747309 -2.4555469 -1.1481234 10.349713 4.5141973 8.019346 -1.8276808 -0.3113843 1.226687 6.7749286 1.158283 -4.571585 2.1686227 -4.7756367 11.221061 -3.9287183 0.9548907 -1.9490392 -2.6893063 0.895563 -2.970732 6.079099 1.4912856 3.243859 -5.0106826 -1.9629807 0.23008458 -9.007856 -6.814252 0.897807 5.4787 3.4972754 -1.1378707 -6.0007544 -3.5222447 4.0787973 -4.3017993 1.4603568 -0.38961795 -3.17035 7.404616 -2.2572107 -1.2493147 -2.4390044 5.157763 7.0302453 1.0309939 1.2769569 -4.161337 -1.638504 6.9519467 -9.930695 9.699659 2.4587622 -1.2250997 6.096364 3.1388314 1.9334679 -8.572266 2.4662342 10.375908 2.7949228 2.1871808 2.7254314 6.190776 8.018181 -3.1179895 -1.0528721 -1.245392 3.056159 2.1544728 -5.456921 -6.2225018 3.2009673 -3.157847 -2.7003493 -2.0528464 -2.3027403 -10.352557 3.562591 2.9649434 -3.326361 3.9915178 3.0454752 2.1536438 -5.252402 -1.2243397 2.4812462 -4.285486 -3.4425673 -3.778839 -0.3327315 10.123693 3.8531468 -6.5390277 -5.051865 -0.19955388 3.834151 1.8776648 0.07857126 -3.6538353 -2.8342755 -0.49850538 4.9058957 -2.3115804 2.3057203 -2.7684536 1.963791 -8.082413 -1.5633268 2.0846968 -0.5085056 -6.0798783 5.804936 1.4401907 0.87491 5.23266 3.4818614 2.5956233 -2.8990984 2.3249354 -1.6016957 7.3943844 -2.3158 2.2940538 2.0424175 1.792322 -1.9325815 2.1948867 9.068835 1.3501377 3.236396 5.1446395 -3.9422147 3.959074 3.8800669 0.9442593 0.5850567 -2.0584404 -4.341408 2.1240287 0.9407687 0.018973365 -0.16919386 0.2913934 2.1226306 4.1908174 -8.565382 -3.3789608 0.046102803 -3.912891 -5.789834 1.6332408 -0.9259106 1.9395697 1.8799937 1.9743308 3.962235 4.807186 -3.6695998 3.1771643 1.0888429 1.4705359 -0.29429385 -1.6507413 -7.61003 -4.87124 -2.5170984 -7.292739 1.9521031 -3.3454485 -3.66094 2.2792563 2.3865416 -5.4541254 -5.5877123 4.284898 2.9930665 -0.91859317 0.8061632 0.07317727 4.1746883 3.6030524 -1.9175847 1.5599185 -0.9281633 -6.058321 0.09300506 -4.1958294 2.9877183 -3.8932567 -2.7413495 2.4230504 -0.34897047 3.63749 1.2595532 3.0812998 -2.7121828 -2.749484 9.354802 7.219661 -1.5615249 2.2688594 5.770204 -1.7421894 -3.6493094 -10.960114 -2.9880147 -3.4997668 5.5856686 3.8641815 -3.5539904 -9.054416 1.158894 6.871384 2.4803057 3.74971 0.9403704 11.100834 1.0057352 -2.6086113 -10.244925 3.3787735 -3.2207773 -0.78658795 5.78231	(+)-(5S,6S,7S,8R,10R)-6-hydroxy-7,8-epoxy-12-oxo-abieta-9(11),13-dien-20-oic acid 6,20-lactone is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid, a cyclic terpene ketone and an epoxide.
3037877	-2.904077 5.2404737 -0.5150067 -7.319617 0.3796345 -8.89574 -0.19408417 6.7207117 -7.638014 6.3621964 5.5485134 -9.217388 2.733014 -3.3289533 2.6457348 -6.519245 3.356495 -1.7009335 -12.207898 8.372074 -8.116918 -6.332572 -4.5441723 -14.326816 0.3508598 5.4993353 3.424686 8.308098 -4.1738205 -13.486085 -3.3429658 -2.1110408 -0.5671215 8.758836 2.1137228 8.219616 -0.7978882 15.675208 2.1000252 9.055826 -8.776301 -0.22454691 -1.1190956 -4.7828283 -7.450392 2.5162473 4.700177 -2.7081032 -4.9889007 7.5580187 8.621572 1.5400714 3.7941365 8.021634 4.7298627 -1.7019485 3.7245564 -0.8554673 -2.2911596 -3.3397598 -0.42263064 -4.4801245 5.339852 8.109505 -4.383127 3.9082363 3.5377696 -1.0928739 1.0418502 0.97852397 2.8659585 3.1957169 -9.383292 4.4085264 -5.5718217 -2.3662183 -3.9962323 2.7238805 6.469959 6.4217334 -4.2471104 -6.682432 -3.5646777 5.011334 4.3603086 -4.217283 0.761695 7.530744 7.8146644 -2.0104277 -1.9006068 0.7243325 -0.6758199 4.7276993 -0.24567246 0.9315567 0.61842895 -5.1491323 -1.7319996 1.3095856 1.8972172 -2.1065097 -7.978279 -4.3171444 -3.5574093 0.23434742 -1.9776033 -1.6725633 -0.66119677 9.738966 -8.777493 -1.5042429 -10.366072 -3.6824899 2.1124723 -2.9894993 3.235927 8.691277 -3.1706858 10.638269 5.2586803 0.00017267466 -6.8337126 -2.91835 5.8291597 -10.548512 10.191455 10.322518 -2.9217734 5.775348 12.792636 -2.897734 -11.168481 8.030113 9.459302 1.2688736 -2.8995855 -3.3330524 17.748219 2.4319668 -6.50999 -0.525875 1.4690828 5.7034626 12.34358 -14.445302 -3.795517 7.599839 -7.0184817 4.2211747 8.144487 -5.678262 -10.643405 3.2867427 -3.3858466 0.21090141 11.133269 5.323988 10.065553 -4.845122 -12.7102585 -1.88254 -8.356903 -5.1173573 5.779175 -7.3402543 17.369772 9.581542 -6.8695636 3.0846364 1.3375821 0.81525385 8.628828 2.5035517 1.8812275 -3.3038228 16.898382 8.039579 -14.134467 -5.8479595 8.817501 -4.5105295 -9.618366 4.02878 7.468885 5.008847 -8.358569 5.577483 -0.035085805 2.6731195 12.624805 5.2852745 0.23244476 -0.8831377 -3.7300549 1.3868785 8.080668 5.497244 3.3858762 -1.8144424 -6.481104 -7.999059 2.604529 7.7502484 0.06516084 -4.5351176 4.600614 1.9104061 2.6732883 6.683708 -1.1061429 9.4296465 5.6894064 -2.7867024 10.570413 0.2229969 -10.582399 1.9753674 6.4515643 -1.3647504 -0.899722 0.6975104 -9.794418 6.8029313 -13.153458 1.1831948 3.7200904 5.2308235 -1.3798727 -0.9134696 3.5384243 7.718506 -7.3366666 -6.0094438 -0.33397523 4.833873 2.9681363 0.87476844 -4.636346 0.6288785 5.1366887 -0.52438146 -3.6599622 0.0038423836 1.2432438 -7.44573 3.631441 -1.7949082 -8.931523 2.3120198 11.143236 3.557427 3.6350617 2.845664 -5.0230784 -2.92413 9.884801 -5.938589 -0.012262195 -6.779324 3.1867793 -9.501345 -0.47984934 0.6035025 -2.356752 2.9714012 6.303405 -0.6907809 6.618568 -1.6511897 -3.2866697 2.1931973 8.849094 8.273579 13.814239 -1.8263524 -4.2797036 -0.06324613 -1.296571 -2.9859638 -10.043191 -4.526921 -0.15269105 0.8032826 7.397648 -2.4534094 6.0153475 -0.46010455 7.082082 -1.9162542 10.405464 -4.5596724 8.609029 -3.9563363 1.5367458 -10.536995 3.0504646 2.94125 11.731856 6.3335886	4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA is a tetracarboxylic acid that is chiral and consists of EDTA having a 4-[N'-(2-hydroxyethyl)thioureido]benzyl substituent at the 2-position. It has a role as an epitope. It is a tetracarboxylic acid and a member of thioureas.
86310902	8.392206 12.265905 -0.42450517 -0.9617516 1.8992026 -10.20131 0.7168386 10.723428 8.303866 3.0530066 8.781407 -6.5268903 -2.6084504 10.728754 0.32928187 -5.493197 3.4757085 1.052765 -14.84381 7.917357 -9.721861 -9.698995 -10.533461 -3.0187862 -9.281623 1.0527782 -1.6184081 9.445834 -4.2093925 -7.7766957 -1.8686764 -0.43870634 2.2701197 5.873829 10.765285 3.6282706 3.605301 7.0601544 -4.3138647 -1.6490738 -5.2713037 3.7933931 1.1510885 -6.629103 -6.768095 2.8992498 5.9149218 -1.7579136 -0.24513672 -2.9994266 12.852346 -4.682663 5.8020043 5.3334236 7.575624 -5.0868363 -1.7367543 -5.5212817 -9.154738 -3.1910706 3.5180807 -2.5853767 2.9438663 5.210685 -0.9781976 1.946592 2.438528 2.4695387 5.959603 -2.2734072 1.7966338 3.464041 -9.219439 1.6348864 -0.27636933 -1.5569098 -10.364557 5.867605 5.389734 3.4080443 -2.8163052 -8.338065 1.0628132 0.9888417 -3.3496125 -2.1910348 10.439839 4.533341 8.439608 -5.496899 -2.412094 0.85493666 2.1631303 -0.5189916 -7.951116 3.7909124 8.432075 -1.9869491 4.243384 0.487724 3.9018104 1.3964806 -10.022047 -1.3014377 0.8201144 -2.1596222 1.3958602 -5.8861465 2.9607947 10.533989 -8.824197 -3.001111 -1.0554676 0.72047174 11.883862 1.27409 -0.07499635 -4.6152043 7.7202 4.1413074 10.44068 -0.6614407 -16.799915 -1.054658 6.556834 -13.074422 13.8419895 7.891016 1.9788781 10.504408 5.867315 1.2708695 -12.158222 7.9744706 14.5343275 2.0379858 13.182939 2.1474588 10.640461 9.870384 2.516993 -3.2158344 -2.3606598 6.490826 13.290854 -6.748352 0.28176364 15.978611 -7.902271 0.50673527 7.1471834 3.8490212 -16.472395 -3.7594156 0.34630284 2.9649208 9.7620735 10.094378 6.46127 -3.919362 -5.2952433 2.2056198 -16.070957 -3.148529 2.8233762 -9.613108 13.074135 3.9408762 -10.512361 -2.4484062 4.9270744 5.8314557 7.317986 -5.4934893 -2.3139157 -4.8907914 10.873155 5.8811426 8.691387 2.5007353 -2.979582 3.394847 -3.9345293 -2.550699 2.509034 -3.0157115 0.8224741 -0.48747316 1.7486873 -1.668426 5.5124807 8.431734 2.0480134 -1.1230227 -6.838562 2.2308915 2.5059023 -4.466845 -6.2468596 0.742689 -6.856122 -6.9063387 5.733461 9.72858 6.2209816 5.9544015 0.6177161 -2.2079527 6.9930553 8.696701 1.6277455 -0.46267805 -2.8069859 3.2613225 -3.1129022 1.0249724 1.4709053 3.2662504 5.591686 -0.8061687 -3.3492973 -7.5350194 -5.1360164 1.3429403 -5.1800127 -8.945682 -1.4012845 -4.3181367 -0.7105465 -3.4861586 -1.6912482 6.384465 1.6881198 0.17475688 -2.2030764 -2.5344646 8.02955 -2.99372 -0.53077555 -3.272756 3.6594899 -5.5011535 -3.8707602 -4.5777764 6.524006 -1.4358274 2.7082148 1.0005509 0.14753687 -1.0812715 4.4487576 3.773291 3.9996846 0.9292102 -0.7661278 6.069682 0.31668848 -9.758645 -2.6047728 -1.428037 -0.0960148 -0.5391473 -2.021978 -0.889255 1.0552024 -3.6736207 -1.3242868 -1.1619397 1.580599 -1.5293123 1.5013499 3.607329 5.5943627 -4.7150064 10.90835 3.0685072 2.8459728 -9.400685 -0.24190903 1.9621006 2.5309324 -8.560842 -8.187592 0.5999715 5.0875044 -8.59207 -1.7885009 -4.8859725 3.626387 -0.46587655 3.0314574 -1.005573 9.553018 -6.5774674 2.1288388 -6.4534764 -6.137709 2.9902267 1.520654 6.568825	DdTTP(4-) is a 2',3'-dideoxyribonucleoside triphosphate oxoanion obtained from 2',3'-dideoxythymidine triphosphate by deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a ddTTP.
11319474	-6.814491 10.432348 -9.608905 1.478094 -0.10368234 -9.398702 -10.099972 3.1260557 -8.053226 4.7999926 2.7572157 -13.95172 0.60236776 11.386538 -0.40310144 -0.58865875 4.059705 7.6242833 -12.813074 3.6920204 -10.627168 -3.2155411 -5.7121654 -12.853423 -2.152541 2.9717607 -1.1424308 13.255897 -7.174144 -6.5175157 -3.8903174 -5.1752234 6.154115 4.8120584 2.5859716 4.766493 0.57827497 -4.1131544 -4.6428275 0.80343825 -1.5040265 2.6443026 2.1039426 -4.372606 -9.322254 -8.720245 10.123413 1.2449653 0.45776382 5.0832667 8.495403 -1.3293662 3.4881682 5.8651447 -6.5558615 -2.6180632 -3.4315178 -6.1469173 -7.249849 0.61695814 -2.5431268 3.4689586 -2.0771794 6.730399 -2.0549552 0.8592513 2.8732285 6.648726 0.49764228 1.7216871 -2.1839285 8.10265 -4.99154 -3.8288112 3.0815964 -7.509205 -8.198583 16.122513 11.339161 12.447498 5.028189 -11.054097 5.3142314 8.405705 -3.1963465 -1.5442894 9.349527 -5.0102744 18.147682 -9.747216 0.5702909 -11.420798 -0.40663823 2.506677 -6.0361047 8.719072 -1.9558219 -0.29043064 -11.5632515 -1.9115598 -7.164274 -7.6340795 -16.075466 -4.893532 18.089056 2.1523209 2.966361 -9.289326 -0.47150934 13.435808 -6.7656226 -11.792714 -11.706546 -3.8097737 16.205654 -7.995408 8.5965605 -0.54367423 6.919594 11.860604 0.88538086 -2.3704066 -17.394148 -5.8586764 19.212206 -15.920034 16.257772 10.213037 4.3435755 10.118383 13.94268 -5.616412 -13.7376 7.599841 17.86621 5.6813045 3.9915085 -5.7335625 4.782198 11.4716 -2.8953416 -4.136875 2.3844676 14.3931 19.414392 -4.423078 -2.8088012 7.2681127 -11.109321 0.72285074 12.806393 -6.469022 -27.451633 -0.114767686 -2.0831056 -3.9867413 15.009812 0.3415559 5.659405 -15.632282 -5.4287395 2.9761777 -19.723461 -5.1692142 6.7629256 -8.718824 21.446472 8.356297 -6.419613 -12.779414 -5.644392 1.9367085 14.499113 -6.271174 3.7406783 -10.806086 4.9085875 8.668361 -12.2385845 5.034661 9.650678 -0.35410616 -10.586161 -7.4000897 12.480873 -7.0209966 -4.923102 9.5550785 2.838522 -1.3873701 15.7418585 1.5061175 5.0246305 -6.056526 -11.622094 3.908648 5.288919 2.6984348 -1.5739933 -0.2279824 1.0972074 -19.87403 6.7865815 9.51379 3.9055264 5.0139956 3.7396889 -8.616463 4.3727717 5.774973 5.4713645 9.9943285 7.1764913 0.9321683 13.277857 3.906894 -2.248474 -0.071555875 -6.9402647 -4.929704 11.255064 -23.112043 -10.863445 -6.6831474 -17.18261 -5.1580534 9.905377 -8.5163765 -4.165598 -6.793715 -1.1934807 10.549983 6.1950874 -1.0808365 -3.3021703 -1.3928442 0.84727764 0.8560871 6.069766 -2.0200956 1.2258277 -13.744952 -9.172495 2.3379714 -2.6362987 -9.728168 5.341272 0.29034078 -4.8603954 5.1184006 14.687924 12.262995 0.16279009 1.0146074 -11.713405 6.0721917 11.237049 -13.861914 -0.62493324 -10.227857 -6.2692876 -8.795194 -17.76479 4.349399 -16.546576 -3.0338624 -3.02478 2.500148 5.977434 9.361191 3.1304183 -6.4003916 -3.7021835 15.692745 17.076624 -10.6688 5.0513344 6.6967993 -5.172161 -9.266889 -21.188965 -14.705333 -13.939074 10.566594 11.870588 -10.120298 1.4275186 0.76524115 15.993819 -0.32005623 -0.36841238 -4.96146 18.101086 -2.192005 2.9086971 -8.404635 8.5362215 -3.9224148 -1.5540057 8.168954	Longicalycinin A is a homodetic cyclic peptide composed of glycyl, L-phenylalanyl, L-tyrosyl, L-prolyl and L-phenylalanyl residues joined sequentially to give a 15-membered macrocycle. Isolated from Dianthus superbus var longicalycinus, it exhibits anti-cancer activity. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
444036	2.9525225 7.852474 -2.7494776 -1.2438459 -4.973823 -8.067539 -7.0175247 -1.3382311 1.8920963 11.705213 9.599984 -7.1748576 -2.7809222 11.608699 3.5313048 0.13943253 13.371021 -3.553205 -16.75019 9.170746 -8.6616335 -15.938892 -6.4170427 0.16250536 -8.482184 2.7852666 -0.03296086 12.84117 1.6116314 -11.266634 -2.3708928 -1.416995 -1.4402443 11.518648 9.353314 1.4883807 -0.013764292 9.358477 -5.062371 -0.73717946 -6.511014 4.706381 12.066799 -6.6135592 -5.218973 -3.9433753 1.7160721 -2.883514 -3.0243373 5.6727066 10.848044 -4.7238708 8.710444 0.23109002 4.45976 8.081037 0.2887182 2.4530482 -3.8767781 -2.6601527 10.756685 -6.3825946 -3.5282888 12.490572 -4.8297715 -2.2151883 5.2227383 6.6292744 1.9021126 -1.9775636 -7.2004113 3.9934788 -10.687541 2.2974086 3.1251276 -5.7853966 -2.2132797 7.921433 5.2144966 5.4713883 -1.7429584 -2.6384766 -1.3911468 8.850474 3.6946173 -9.017201 5.8983445 -2.4760113 13.498099 -3.3153002 1.6312498 -1.9886682 -0.79982287 1.6430422 -3.832941 6.780243 5.0502863 0.58172995 -5.490279 -4.2056346 1.9746081 -7.7191024 -6.594978 -1.44586 5.053035 5.6051416 -4.214963 -7.8929625 -6.4158115 12.636344 -12.801938 1.9855392 3.061832 -0.972333 6.4242063 -3.7349641 -1.536804 0.50608647 5.4266243 5.6111946 5.389706 -0.5250939 -7.241852 -2.9450786 8.837705 -13.027438 12.759648 8.147396 -4.1058717 10.845251 7.5656776 1.3641164 -13.021636 6.4999747 13.122381 6.27726 5.031522 1.5425733 8.859615 8.887792 -4.472672 2.6225972 -0.58275115 5.0176578 8.06525 -9.361689 -9.0025 5.0184655 -4.9389606 0.20723128 -0.6894694 -5.40508 -8.418182 2.6817918 0.603417 -2.200007 9.618659 6.8548083 6.2402782 -5.2903504 -6.3550663 1.2534502 -6.545993 -2.8948414 -8.793981 -3.6617184 15.095881 3.7126958 -15.868628 -2.6927125 2.232577 7.3076334 4.737296 3.186596 2.1781373 -7.111843 7.777979 8.30112 -3.3768845 2.279318 0.08801876 6.3358574 -10.495423 -1.4421965 6.552005 2.0086632 -13.693444 6.3812327 4.7423134 3.8759718 11.114562 7.71583 3.7554264 -7.484437 4.7595124 -1.5381213 11.522529 1.7679425 0.46416503 5.1684213 0.48105523 -2.3835242 2.813738 8.131664 3.2448685 5.0942016 4.4956813 -2.2461524 5.5699363 8.150585 -1.8471811 4.512546 -2.067772 -6.197883 7.1154017 3.0191214 -5.731604 1.3684505 -2.0331943 0.59670824 3.7936065 -8.206449 -4.7043567 -0.7075652 -5.7312403 -7.166341 -1.6441303 3.0675616 3.6304238 3.9396274 6.08193 10.021578 3.5637784 -6.986233 1.242722 6.389368 4.157704 0.70170224 -3.892361 -11.167029 -3.388514 1.9470282 -6.4013295 6.7603054 -6.4147882 -7.1320195 3.38937 4.2142134 -7.364816 -8.799358 4.277541 2.8096423 -2.4207652 1.4844571 -0.7188542 7.0996847 6.206051 -2.3891482 2.667251 -0.13244364 -6.4553194 0.16087697 -6.293568 1.4797169 -3.5168076 -6.274551 2.5421112 -4.4790344 3.7325654 -4.779044 1.8232274 -0.763716 -2.0796783 8.442478 13.32563 -2.9320092 -2.1678414 1.0322983 -0.17512673 -6.782028 -10.050309 -3.1153355 -0.86931026 6.6802745 3.1677346 -4.043506 -9.753297 -0.23752266 6.3338165 4.6458983 4.5875955 -2.0695055 16.25127 1.274691 -2.180515 -13.43772 6.428604 -0.037806585 2.8386025 7.9577165	Fluticasone propionate is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-16-methyl-3-oxoandrosta-1,4-diene bearing a propionyl substituent at position 17; has anti-inflammatory, anti-asthmatic and anti-allergic activity. It has a role as an anti-allergic agent, an anti-asthmatic drug, an anti-inflammatory drug, a dermatologic drug, a bronchodilator agent and an adrenergic agent. It is a corticosteroid, a steroid ester, an 11beta-hydroxy steroid, a propanoate ester, a fluorinated steroid, a thioester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a fluticasone. It derives from a hydride of an androstane.
25137904	6.0228515 20.341335 2.7592132 -12.767708 5.3083334 -28.532454 -2.1763082 17.389702 3.3890219 13.808799 14.843036 -23.4022 -1.2351947 10.57226 4.2753625 -10.111696 4.680632 -3.0684755 -35.8862 15.670795 -25.991314 -19.819054 -22.037432 -21.704824 -19.565538 8.126234 5.488507 24.932165 -10.429213 -16.954094 1.0478995 -1.6603163 0.25546277 20.165367 25.136494 10.995189 0.8813465 20.04174 -3.9554348 6.234459 -11.023542 -2.6880915 -6.3305087 -10.160835 -25.703583 -1.2459408 6.8401694 2.9998026 -1.0354308 15.480451 22.214922 -0.8094021 12.407077 13.177926 20.04216 -7.630387 5.109743 -0.9604429 -7.72157 -15.296565 1.4088912 -19.249472 15.947163 24.730017 -5.3708763 1.9032978 8.672067 3.086642 5.523164 3.3791296 -0.762883 10.329121 -26.558172 10.034381 -3.335765 2.2441447 -20.43954 13.732875 6.882915 10.468801 -12.527893 -6.0804653 -1.7500721 13.237656 3.6197567 -6.3976994 15.777626 7.086255 25.336693 -11.742851 -5.3198676 -1.1582093 7.5253882 2.5950885 -6.233919 3.5886695 12.205534 -0.21682674 4.69054 6.506808 11.059336 11.419071 -13.690906 -2.9946194 -2.9988742 -1.2667915 -2.3874884 1.9093748 5.2890077 26.516705 -21.063416 -6.779041 -17.28688 -2.2911654 13.040374 -4.9018703 -2.3422978 5.316611 15.591336 19.633343 20.712858 2.987943 -27.88226 1.9704825 9.6229315 -26.62922 34.15144 22.156254 -5.7230015 19.119497 21.817883 -1.6472721 -22.53353 21.196554 27.575516 -2.0271 6.65652 3.4175863 35.58693 13.551388 -6.5262284 -5.391236 3.5426981 19.463167 29.876232 -31.289467 -8.624177 27.659052 -26.89336 4.389038 14.178056 -2.3464568 -29.927263 9.109992 -6.1786876 2.5133092 21.173462 24.723963 27.76458 -11.788421 -16.514683 2.238563 -23.651405 -15.74839 7.167464 -11.559551 33.581463 14.959201 -18.007477 -2.0377774 5.795671 17.96958 9.634338 -4.2519956 -1.8384173 -11.506476 29.59319 15.343682 -11.064913 -15.146495 4.543867 -1.9010663 -7.9094806 0.63193446 19.632467 5.3285646 -2.8830814 -1.2666166 5.522418 5.6058273 17.2335 18.911566 0.9523182 -9.043617 -4.348381 6.0493236 3.3850794 -0.6802335 -0.7294284 -0.86517537 -9.560733 -8.841335 14.767526 20.18477 2.212206 -0.0064149126 4.747186 -3.6357563 14.49536 14.449934 4.5092793 1.6821778 -2.6572273 1.0354769 -1.3883128 13.243267 -7.4745564 9.822775 16.134544 -2.319096 -6.073797 -8.566163 -10.665692 9.462408 -25.904638 -9.652773 -9.32134 4.572215 -2.456436 3.660451 1.417389 14.013348 -10.8659935 -8.307529 4.5499754 1.0205249 21.347467 -4.4115095 -3.859346 -5.993532 2.4268517 2.7914217 1.4127792 -6.495744 14.209671 -0.51431143 -0.6788681 -11.143469 -7.2391696 -1.375185 16.740982 7.950641 5.9316187 3.4336224 -3.7915094 6.694947 6.023302 -21.372993 -6.23547 0.6867259 -2.468962 -9.679033 -5.9170427 -1.3989342 10.508136 -0.07262848 10.790364 2.67448 11.552258 -8.1554985 -0.23690897 0.6544703 11.590934 -1.9146287 27.118513 6.64974 -1.4504389 -11.233933 1.613537 -0.73928666 -3.5132918 -5.228238 -9.101203 2.8390157 17.40601 -9.421718 -3.178697 -6.5481653 12.180055 -3.4736452 19.015331 -1.2324698 18.548582 -11.123946 -1.3780715 -25.549763 -2.3406227 8.470801 7.069447 9.366991	Pristanoyl-CoA is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pristanic acid. It has a role as a human metabolite. It is a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pristanic acid. It is a conjugate acid of a pristanoyl-CoA(4-).
91820567	6.702455 22.818016 5.8682175 -10.689518 7.6335664 -26.549225 -4.032713 18.235157 2.506116 16.11001 17.525444 -18.009693 -0.3646979 7.578406 5.356018 -10.541012 7.7701178 3.6510499 -38.289753 13.974676 -21.369543 -19.006933 -19.45517 -24.249563 -17.950998 12.44473 4.8261104 23.731667 -10.558052 -16.734838 0.5606214 -2.814256 3.3636653 18.92332 24.813057 11.302138 0.685109 27.59062 -1.4754878 6.8983593 -13.02254 -5.601118 -5.440866 -8.6737385 -25.344168 0.96065646 5.730283 2.8918774 -3.1014965 14.121691 23.602634 2.1095204 16.280855 14.2210655 20.391195 -10.419195 2.5862782 -0.8270316 -7.03634 -15.741474 3.3339744 -18.416906 11.318195 24.16279 -1.281238 -1.1382581 5.0346613 0.95078826 7.5889106 0.8425816 1.2411687 6.415949 -22.862137 12.954717 -1.9004998 3.339145 -18.138123 14.265232 6.918537 6.605215 -12.390341 -10.137759 -0.14265643 13.316042 3.059455 -2.1594687 13.899031 8.050954 23.841208 -14.982479 -3.0173807 2.0931425 12.78828 2.1915247 -5.900114 -2.496902 14.664683 -2.3976598 8.946396 8.178518 13.3748865 12.13226 -15.651214 -2.3039634 -6.4761286 1.5666512 2.803912 1.8295022 11.417512 26.897076 -20.777422 0.06660505 -17.48169 -4.470715 14.164624 -3.7763302 -5.116282 4.749023 16.404043 20.706757 25.174417 1.6685681 -28.291632 0.027650312 14.123511 -31.814045 32.61109 21.942537 -4.950495 25.28055 20.161507 -4.7002554 -19.682993 21.110207 31.538656 -1.9838866 10.935602 1.7775124 35.68581 16.672108 -6.474833 -3.931468 6.212334 19.821173 33.936924 -32.669834 -11.118808 33.432858 -30.49658 4.7716136 18.41839 -0.60048616 -28.148832 6.2960553 -11.277028 9.007139 23.176544 27.426882 34.21849 -12.610342 -21.152945 3.0614703 -25.671227 -14.134676 13.956356 -9.50098 33.116066 18.324284 -17.907045 2.9262793 9.243683 16.341372 11.74679 -6.0690627 -0.13475442 -6.5793204 32.912056 11.910139 -10.406127 -11.199465 1.7479558 -2.0285063 -9.632972 -1.1519641 20.094961 4.9850407 -2.5670948 -4.7354627 6.145891 3.7878006 16.989586 19.901775 1.5024463 -5.159598 -4.8975625 10.3754425 3.8533757 1.0565594 1.362869 -0.48000252 -11.954812 -10.5659485 15.198738 17.85975 4.7314053 -2.6675668 2.4866235 -4.3428397 12.107805 12.491263 1.7797328 5.3557057 3.8934226 -3.9409442 1.8829966 9.869091 -9.892628 7.2444577 18.85849 -4.706049 -6.142052 -3.9321678 -11.618282 11.800318 -28.249256 -8.441169 -9.882793 2.1841447 -1.9830679 2.9893596 0.053357244 13.145376 -10.232163 -7.4954653 -1.0180006 1.9327587 25.183485 -3.7709455 -6.870105 -5.34927 4.483999 -2.627657 0.053626508 -7.0532966 13.825996 1.2695928 2.2867494 -10.701484 -6.512751 5.545685 19.009718 6.872206 4.634659 2.7779818 -0.654218 5.2455997 9.269439 -26.173473 -11.141373 -6.051556 -2.694549 -13.825871 -5.423823 -4.797817 9.753866 -4.047265 10.892149 -1.582353 14.055914 -8.900958 -4.651536 3.9103744 13.16296 -0.9574734 22.009684 15.453866 -6.0632896 -15.817536 4.9416847 -1.4783422 -2.6048286 -5.8389764 -10.180869 -1.6963965 18.22228 -7.2945147 0.43748644 -7.338883 14.3417 0.14538376 18.194767 -3.0842383 18.188025 -5.2298594 5.500418 -20.585875 2.1768644 8.3442545 9.602037 10.409082	18-hydroxyoleoyl-CoA is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 18-hydroxyoleic acid. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an oleic acid. It is a conjugate acid of a 18-hydroxyoleoyl-CoA(4-).
132274120	-0.3554438 7.8674493 -6.380711 -8.7445755 0.63770306 -10.690803 -5.243954 5.2735887 -3.9946992 1.5876491 7.5779552 -11.281206 -0.4456963 3.9721868 -0.013731748 -6.596328 4.6286893 -0.9523939 -16.98626 8.993769 -9.548375 -11.930565 -2.2014072 -9.908501 -3.7177339 3.3918877 3.094243 5.252475 -3.9561136 -9.834758 -0.36610168 -1.325268 5.8420463 14.104266 4.341426 10.662763 0.60289276 7.221635 -1.4475071 6.410777 -6.1514325 1.2160833 1.9040363 -6.0404787 -9.534514 -0.8833097 5.9056654 -2.5153146 -2.8239396 6.997438 8.092018 3.1401107 5.8755026 7.698816 2.9138722 3.8519633 0.64151734 -2.0120327 -4.1225905 -3.935332 2.8311472 -5.310712 5.4093456 8.776607 -8.4418125 3.874259 5.2750096 7.6248703 -3.3491812 3.590388 0.41841266 6.5550847 -10.258003 -4.093019 -5.2211533 -4.9134946 -5.5953875 5.6046057 9.960711 13.526624 -4.4216604 -8.382492 -1.8631132 7.92933 4.331988 -4.36415 0.21019039 3.5958295 12.836932 -1.4481196 -5.9797544 -4.168902 -2.3224475 6.884128 -1.0317036 6.110581 1.7254608 0.6988172 -8.434535 3.4988344 5.2522693 -7.6176133 -8.562012 -4.879773 3.9255912 0.2783711 -2.8413088 -1.9481515 -1.8270665 6.390769 -7.035782 -2.687205 -7.624787 -3.9657845 6.618863 -8.014292 5.208809 5.3617244 1.0929652 12.455897 6.731231 -3.3000774 -9.978276 -2.698156 9.859525 -11.735811 15.575077 7.8304906 -1.4577291 5.929226 12.087109 -0.1675533 -14.216143 10.569136 16.215712 1.6674609 -1.8038294 -3.3089023 15.268068 6.891092 -4.126178 -2.0841131 -0.022560498 7.838536 15.812485 -16.920197 -8.512902 10.560304 -11.93349 0.82313734 7.2025123 -4.753721 -11.6087885 5.404712 -1.6459292 -2.5408545 14.358119 5.7262964 5.3853807 -11.518421 -7.9545445 -1.5185428 -8.7638 -4.8286695 3.6563272 -8.4233265 21.654661 8.781973 -7.2761087 -4.2164235 -3.2808142 3.8502605 10.470789 -0.43817008 0.78859556 -7.153348 14.243959 8.642913 -11.036581 -7.549066 8.966459 -2.056019 -9.047782 -0.70853966 9.012488 2.9963229 -9.397558 4.5905695 4.564239 3.3973813 16.287409 5.7734847 0.938283 -6.3787675 -4.836022 -3.1859627 6.225157 0.1531147 0.5468711 -2.3134892 -2.8572862 -8.78085 3.9155738 8.80076 -3.4686306 -0.39868146 4.632114 0.7520058 9.090837 5.2352457 0.9086644 7.9541903 3.8058023 0.39973342 10.410925 5.2359056 -8.09156 1.9625072 0.08393604 -0.47124398 3.3993642 -6.0464706 -10.647409 -0.13488129 -14.442048 -2.2328675 2.2023625 -1.4741569 -1.7587029 2.598885 2.4183838 12.010819 -3.931984 -5.8757873 0.73735404 3.5707805 2.4302657 1.3679074 -0.17730324 -1.4126091 3.5211363 -4.7474866 -5.885841 3.1856687 -0.48968947 -5.9413486 6.3135853 0.7979816 -8.544815 1.1992693 9.213834 7.311468 0.7937465 1.2628385 -7.991007 2.0350988 11.329684 -7.4166737 4.254018 -7.9908295 -2.197401 -7.9020295 -6.896102 4.0001426 -4.65605 -2.5213537 3.8887749 4.233442 8.077423 -0.13742357 1.1269941 -0.7336582 5.3760977 12.271117 13.964285 -5.844526 0.32495356 4.3744564 -3.0978365 -2.8459866 -12.711781 -4.688397 -2.0970373 8.476616 8.708421 -3.709603 1.2721329 3.239761 8.3270855 -2.1166697 13.821803 -4.2666283 11.227337 -4.504965 -1.1662936 -14.957474 3.719643 4.280535 6.6249986 7.023642	Flucloxacilloyl-L-lysine is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of flucloxacillin by the epsilon-amino group of the L-lysine molecule. It contains a flucloxacilloyl group. It derives from a flucloxacillin.
11171397	-0.63790154 2.8483706 -1.2143396 -1.5844738 -0.07807102 -4.8177204 -1.4317858 2.2245152 -1.3579614 0.72702557 0.872914 -4.84963 -0.91473496 -0.5242186 -2.0380485 -0.323297 -1.1091936 -0.8959433 -5.7200623 2.2328925 -3.301825 -3.6103327 -1.9028293 -3.330286 -0.9291834 1.9066123 0.011139557 1.2490166 -1.341494 -3.4069884 0.43079066 -1.3979074 0.67957777 3.2175953 2.1540356 1.8517772 -2.3160698 2.5313199 -0.688803 3.1077497 -1.7499259 -0.414932 -1.1665406 -0.6906457 -3.9946485 0.9157986 -1.1131991 2.2649164 -1.5781785 3.029258 1.3605418 0.9105666 0.045284525 1.6191504 1.4123914 -0.024097957 2.1133842 0.56521857 -0.31208953 -2.9375129 -1.2061243 -2.658209 4.2636995 3.7805562 -2.2743273 1.6066421 2.5231156 1.5521029 -1.2494953 1.4232955 1.3548491 2.8797429 -3.2891285 -0.056622375 -2.1056235 -0.41245568 -1.5964254 1.604747 0.85778224 3.1534145 -3.4450374 -1.730735 -0.38911223 3.0852525 1.772663 -2.9048107 0.8172637 2.3170066 4.016397 0.15991598 -0.97413003 -0.8657634 -1.2068244 1.6335412 -0.6503093 1.9532921 -0.27401233 -0.44958198 -1.4229355 1.1843845 2.27049 1.3641746 -1.6646801 -2.0292397 0.18618926 -1.8415229 -1.1245027 1.6037256 -0.6217762 1.0947278 -1.4243149 -2.0963235 -2.8980396 -0.1409953 1.6715643 -1.8116014 0.6225574 1.7435608 1.893835 2.8716931 0.9093851 1.1140859 -4.2049127 0.11886947 -0.45618397 -1.3611314 3.6483755 4.437148 -1.593193 0.11996013 3.8253443 0.8495908 -1.800368 2.3248036 3.6581082 -1.0791843 -1.4380506 0.54937035 6.557373 -0.37950802 -0.90428996 -0.3626439 0.7071543 2.5383708 4.669149 -4.644299 -2.2516367 3.6206868 -2.6654193 1.1028557 1.3021746 0.058031827 -3.141448 1.4531126 0.04789895 1.7928157 4.781688 2.6684184 2.911108 -0.877703 -2.6944995 -0.13862142 -1.5720524 -2.5316951 0.5651777 -2.2010424 5.3406677 1.1886202 -0.7940383 0.56976837 -0.4670807 2.739816 1.5360296 -0.6657942 -0.69857395 -0.84844315 6.161845 3.5114884 -3.9989848 -5.408094 1.12354 -1.6998668 -3.5169835 0.027315032 3.9095924 2.1184962 -0.10571619 -0.8500272 2.9300387 1.9930903 3.6267147 3.2465494 0.6664145 -2.2799373 -0.93895555 1.5868063 0.8257072 1.9648393 0.49942222 -1.648663 -2.4240494 -0.19429901 1.7891942 1.122989 1.2474136 -0.8462841 0.38737404 0.44380394 1.6111794 0.9755117 1.4135703 0.21584406 -0.2157279 0.19913423 0.79888153 1.5812958 -2.4776387 -0.51091075 2.5156872 -0.6581595 -0.84974444 0.5044454 -1.093747 2.4423842 -5.5897408 -0.6522399 -3.355085 0.94293195 -2.730555 2.391741 0.14031005 2.4105225 -2.8173695 -0.520958 1.3519821 0.44432804 2.6329184 -0.065880194 -0.9331537 -1.0173235 -0.44733265 0.24456276 0.5293645 0.7004558 2.3162053 -1.5188177 -1.2553778 -1.0460066 -1.408745 0.6531517 3.3221035 0.97120917 -0.92741966 2.6710114 -0.6056829 -0.104148924 1.9017377 -3.3780532 0.30147594 0.9873796 0.8002386 -2.3477795 -0.07921025 -0.39085323 2.0493238 0.4105701 3.0451505 0.35508007 2.6835182 -1.8299925 -0.7949149 0.5566997 0.12638031 0.22741298 3.767023 1.7732463 -0.67504525 -1.905248 -0.5299556 -0.33238494 -1.3622292 -1.602346 0.7088028 -0.018311083 4.183407 -1.7914374 0.053751007 0.98216766 1.8390832 -0.2958012 4.0408125 -1.8451362 3.1946666 -2.9650064 -1.0953388 -4.570216 -0.373761 0.4975599 1.3211763 2.1428375	(3S)-3-hydroxy-L-ornithine is an L-ornithine substituted at position 3 by a hydroxy group (the 3S-erythro-stereoisomer). It is a L-ornithine derivative and a non-proteinogenic alpha-amino acid. It is a conjugate base of a (3S)-3-hydroxy-L-ornithine(1+).
37907	-2.051495 3.0705903 -1.5288671 -2.885883 -1.0061747 -4.811816 -6.6552157 2.7227533 -2.5173607 1.6531159 6.4095764 -3.9214249 2.212149 5.5541697 1.807587 -1.2960039 3.2897465 0.6237749 -10.35448 3.8753085 -6.5197997 -1.1407508 -0.30572858 -6.2142057 -3.109908 -1.7174101 -0.8692273 8.61583 -2.8688586 -5.009349 -0.06050256 -1.1521368 4.06954 5.7202563 1.0029123 4.0405984 5.4845166 1.0553458 0.6714764 -0.049293697 -2.1263373 1.5213168 1.9464384 -4.5357184 -3.2845888 -3.4384327 7.3788414 -5.0403733 -1.0635687 2.4293547 6.7612553 0.8705781 5.2712255 1.7799699 1.002917 3.545223 -2.2101681 -4.55167 -3.8704984 -1.0919082 0.69341457 -2.2928107 1.7224329 4.47752 -1.9276607 0.66153747 1.7250166 -0.9567546 1.1362512 3.1944582 -1.0267695 4.919253 -2.5036871 2.546313 -2.4134495 1.4599011 -5.0537686 3.2237616 5.420167 5.5378428 0.876123 -0.61335266 2.8686368 1.2069368 -0.8461609 -2.8548203 2.42673 0.5548385 8.086463 -2.1991022 -3.0608077 -7.029747 2.4060187 3.1555552 0.3880462 3.082531 0.4310043 2.0726848 -3.6644554 0.7443569 -0.95526004 -0.6992741 -1.960139 -2.3787246 0.92760223 0.28396016 -1.5683416 -2.0623453 0.618348 6.3502865 -2.6686246 -7.2259107 -5.812418 -3.9582167 1.647883 -0.7753178 2.9153228 2.4061282 1.334377 3.286776 0.1517005 -2.9288926 -2.9737012 -1.5896271 3.2103224 -5.322564 6.5446444 5.3116508 1.8301728 3.8361905 3.7564116 -1.4815135 -7.5017443 3.0540843 4.823226 2.663323 -1.5356743 -1.0862155 4.204082 3.2366834 -1.7692902 -0.01657129 1.5846786 2.4297674 9.415821 -10.503504 -2.6874025 4.3285627 -5.659621 1.6019067 5.9359884 -4.518091 -8.854841 2.8888397 0.06985533 0.76332426 2.136252 1.1497792 2.197555 -5.5599194 -0.05045075 -0.37396947 -5.993978 -3.1064548 0.4389075 -3.7304387 12.005739 6.078543 -4.0785723 -1.863875 0.5357874 -0.611984 5.038334 -1.2560368 4.272026 -5.6735535 4.644389 0.16166617 -4.3131876 0.074156456 6.3697453 -0.9011713 -3.343315 -0.46467733 4.4480324 -0.24200995 -6.825326 2.7689364 -2.3360424 -0.38197827 8.332141 -1.042944 0.5931168 -3.3352592 0.23559815 -0.78213775 1.475845 -3.564291 0.13117446 -0.94089997 1.7149565 -6.3695054 2.5529206 1.7653067 -1.2985274 2.580009 -0.41270137 -2.238257 6.0124793 2.284831 0.95083445 4.6394625 2.18351 3.816751 4.2724905 3.699237 -3.5902553 3.7877579 0.44143814 0.9076141 4.86234 -10.0575905 -5.7973595 -2.6833043 -6.8907523 0.35394573 3.4408553 -2.7327952 2.4386659 -1.6035786 2.6152668 8.65736 1.44611 -0.9671299 -0.9820243 0.73279786 -0.936193 1.6826187 0.052048504 -0.3324446 1.193065 -2.377566 -1.3696567 -0.68231606 -1.0611019 -0.93046033 4.283642 -0.5556336 -6.745324 -0.09348086 2.0132034 6.8284135 6.6329713 -1.193803 -4.834034 0.38338092 1.1810205 -3.2586076 -0.32093185 -2.6913946 -1.4771304 2.2781389 -4.2241416 1.188459 -4.375742 -2.295088 -1.6342626 0.35171133 1.682607 2.4397397 1.4912319 -2.8890147 1.3845526 5.5806637 10.148145 -6.263415 1.1684787 4.1361537 -1.8194659 -0.13755585 -6.3401194 -5.760044 -6.3060055 5.6585546 3.2442355 -1.3109591 0.589401 -2.8838882 2.6635094 0.6573451 4.6394544 3.1621454 6.322544 -5.9509087 1.6693549 -3.9211454 0.5900887 4.013352 0.46236485 1.374718	1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one is a ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3. It is a member of monochlorobenzenes, a member of imidazoles, an aromatic ether, a ketone and a hemiaminal ether.
440175	-0.6408108 3.1620502 -1.1349733 -1.7745501 -2.350944 -5.3743253 -0.27966362 1.1978679 -1.1055291 0.09206159 1.9431309 -4.384123 0.1244328 -0.5802725 -1.1973472 -0.30390075 -0.7559291 -0.5820985 -5.9309416 3.1037607 -3.0523577 -4.091423 -0.9051793 -3.0241158 -1.7864237 0.8579057 0.6961896 1.0482975 -1.35822 -2.9362438 -0.22013983 -1.4860842 1.0863552 3.2338035 1.6813686 2.8868935 -1.3769953 2.1735168 0.11996755 4.202775 -2.4417698 1.1488794 -1.0147834 -0.9055657 -3.0255845 1.0865301 -0.24890593 1.1635017 -2.3372116 2.366121 2.6957653 1.539171 -0.8137748 1.6379148 2.3090103 0.9422104 0.418183 1.345104 0.29457715 -1.6381087 -0.6424664 -3.033821 2.5465417 3.7652874 -3.094767 2.0962174 3.0234644 1.6659307 -0.56743705 1.2040224 1.8772283 2.9969664 -2.7059858 -0.7010838 -1.8042682 -1.2761153 -2.1400352 0.49628413 0.100053936 3.3358557 -2.9768906 -2.3689537 -0.44022465 2.5215466 1.4332582 -3.3663201 -0.9639733 2.4458175 2.6706624 0.53281915 -0.5979561 -1.5325485 -0.8410003 2.766327 -0.41936085 2.3809485 0.5358068 -0.7697207 -2.816175 -0.08491734 2.386122 -0.04346118 -2.1462843 -2.530175 -0.043912545 -1.9526514 -2.6008413 1.6090181 -1.2911553 0.24110556 -0.38201752 -2.6254482 -1.8840234 0.13616154 0.8232529 -0.9087132 0.8156602 2.4481494 1.5933645 2.2649574 -0.02312608 0.37293392 -3.2858877 -1.1357805 0.12374951 -0.84097695 3.6656995 4.3873296 -1.7617425 -0.8267568 2.8089337 1.6970199 -2.940446 1.6278653 3.954201 -0.37619823 -1.1457292 -0.03350866 6.319881 -0.6217891 -0.68738616 -0.07282242 -0.07873669 2.3074794 5.393962 -5.079443 -2.0443797 2.1773317 -0.4924085 0.701405 0.6910436 -0.6878933 -3.5779245 0.97075033 1.3375666 1.8611155 4.5224586 1.8892028 1.9242758 -0.7148525 -2.904494 0.28247675 -0.33991647 -2.035969 -0.09564756 -2.932259 5.959998 1.4766227 -1.3906083 -0.35690388 -1.059238 2.2943225 2.1048841 0.13251951 -0.9897388 -0.17504407 6.516372 3.6772194 -3.0315201 -4.2553163 1.4315419 -2.3039691 -4.647756 0.8706917 2.710723 1.7822921 -1.4894551 -0.7223524 2.6047478 1.3397893 3.4317513 2.962601 2.3670309 -2.3640516 -0.55061156 1.0685446 2.2322705 1.1385989 0.09968435 -1.9861975 -2.7606196 0.6627054 1.1123235 1.3928967 0.3800298 -0.7309343 1.8265398 0.3890099 2.7920375 1.5830029 2.124589 -0.008272439 -0.3628655 0.9908496 2.3911452 1.0750155 -3.173037 -0.4694925 3.4417713 -0.34324676 -1.2596067 1.1968024 -2.0488183 2.4899983 -5.0339766 -0.007129103 -2.7744386 2.0754712 -2.6238317 2.4089491 0.84337187 3.216629 -2.6460145 -0.5255479 0.8475115 -0.24663426 1.098474 -0.44397092 -1.5021782 -1.4012626 -0.44217572 0.32914507 0.094681844 0.6521667 1.3080597 -2.4842489 -1.4979527 -0.97454774 -2.0766377 0.02409248 3.319257 1.4268116 -1.7821367 2.3520904 -1.1475786 0.396082 1.9705127 -1.9875635 0.9590611 1.4910483 0.07058808 -2.878215 -0.14508812 -0.52577573 0.08657431 0.43334424 3.1879377 -0.0100714415 2.2942452 -2.7576632 -0.2146104 0.1662764 0.29785997 1.9400017 3.558053 1.3047653 -0.75220525 -1.7128475 -1.275365 -1.0698773 -1.8897551 -0.7168491 1.0737896 0.8336933 3.3475013 -1.4734175 0.24096677 0.83746547 1.6560495 0.1191653 4.565213 -2.7960904 2.7139938 -3.2639737 -1.7906094 -3.6153753 -0.82915914 -0.20340489 3.154755 1.4982988	3-hydroxy-L-aspartic acid is a 3-hydroxyaspartic acid that has S configuration at the carbon bearing the amino group. It is a 3-hydroxyaspartic acid, a L-aspartic acid derivative and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a 3-hydroxy-D-aspartic acid.
160492	2.1278863 2.5927913 -1.7149998 -0.9177053 -2.2125974 -0.8327262 -3.092876 -0.058819354 -0.48768485 1.6032281 1.4366987 -1.5619755 0.736241 3.559437 0.025408156 0.5900457 3.194569 0.4887267 -1.8060867 3.1468074 -2.2469728 -1.3074516 -2.1669312 -2.1098714 -2.2172315 -0.5702303 -0.34642723 3.1732109 -1.131853 -1.0631901 0.4867297 -0.08614895 1.1773305 2.691071 1.9177786 0.3283196 -0.5579555 0.69559634 -0.58606076 1.0262226 -1.2175646 2.1256423 2.219744 -0.38724512 0.5550276 -1.3710374 0.87211335 -1.411149 -0.92982507 0.6526543 2.6875517 -2.0083566 0.97959024 1.0062573 0.6308385 1.1551642 0.4962648 -0.16638723 -1.7658188 -0.024163693 1.3928107 -1.0304344 -1.0371459 3.4628782 -1.1216602 -0.25270692 -0.12746078 2.0552788 0.6718379 0.26627147 0.015073329 2.8578088 -1.6529706 -1.8237592 0.9570411 -1.9516885 -1.9306383 2.7859738 2.8857427 2.9561207 -1.5720714 -2.8082428 0.095167845 2.5668812 1.7356417 -2.206862 -0.13093385 -1.2049501 5.4795465 -2.01165 -0.43868834 0.59768784 -0.41347015 2.6420896 -1.408138 2.2688363 -0.675522 -1.3167138 -1.6046761 -0.6444043 0.20215216 -3.496581 -3.533309 -1.8289169 2.5240667 -0.12217477 -0.8202993 -3.76527 -1.2633506 2.7621822 -0.88268673 -0.99829894 -1.1971896 1.3736398 3.057339 -1.6551908 0.7287711 -0.44301823 1.9660647 1.2489452 0.90686667 -0.7653862 -2.6791842 -1.2528065 3.3435073 -3.9213307 4.5950756 0.7576153 0.5331031 3.368905 2.5051646 0.7453417 -4.9512486 2.977254 4.338471 1.4591051 1.4817268 1.0795214 2.9102144 3.9710805 -0.99771166 -1.153603 -0.36673415 1.8476396 1.547274 -2.4118314 -1.3899157 2.5717518 -2.0060873 1.6077166 -0.5736115 0.33427513 -3.3247664 0.14662708 0.31006134 -0.75342345 3.1976924 1.3791748 2.0582454 -2.2284343 -2.887406 -0.39910617 -3.8587434 -1.0641916 -0.20165172 -2.709668 3.180269 1.5184824 -2.5986915 -0.9941777 -0.17106338 0.71646667 1.4571723 0.18262741 1.0095223 -0.1520827 -0.05573526 3.6472225 0.11566956 0.87922645 1.1779273 0.57397884 -1.4356033 -0.32093185 3.042993 -2.194379 -1.9087603 1.2402817 0.05315761 0.8282572 2.7157006 1.7875742 2.2067628 -1.6766034 -2.461675 0.2276865 2.3218057 -0.84490937 -0.003077656 0.47929078 0.21583067 -1.8933543 2.312288 3.225583 0.3494915 2.0062208 1.7627962 0.4251032 0.86003983 3.5488102 0.655525 0.43372518 -0.42005628 -0.36402303 2.3832884 0.76258236 -0.64751613 -1.6994388 -0.17924303 -0.1210403 3.1366198 -0.9737818 -2.0244749 -0.49358678 -2.035327 -2.3889732 0.4252088 -0.48604637 -0.5261311 -0.64197195 -0.28774294 0.699126 0.74368584 -2.1057405 0.99741244 2.0834613 0.90651083 0.6496273 0.9893715 -1.0071198 0.31056145 -2.2519546 -2.0257764 0.6821642 -2.2807536 -1.7785742 1.8474262 1.9965432 -0.71158874 -0.37930584 2.1355896 1.5513097 0.9436862 -0.56575793 -0.8146404 2.246265 2.5069785 -3.625498 1.6233125 -1.473459 -3.247689 -0.48609692 -3.3722782 0.19591497 -3.5026958 -1.5440942 -0.46293622 -0.106491655 1.6389778 0.25947446 0.008344285 0.1904589 0.3272282 2.8870296 1.4214599 -3.1723156 -0.02287203 -0.79996043 -1.5643408 -1.0603422 -4.3792224 -1.2450832 -2.6682446 0.74942416 1.3617029 -3.1431866 -0.39751065 -0.5276712 0.9108421 -1.052589 1.0396512 -0.7558881 4.2234383 -0.345498 -0.25734216 -3.2134783 0.6946962 -1.9806812 0.024873909 2.9435418	Guvacoline is the methyl ester of guvacine. It has a role as a muscarinic agonist and a plant metabolite. It is a beta-amino acid ester, a methyl ester, an enoate ester, a tetrahydropyridine, a secondary amino compound, an alpha,beta-unsaturated carboxylic ester and a pyridine alkaloid. It derives from a guvacine.
6431933	1.1614082 1.1492852 -1.5904615 -0.7053435 -2.0953526 -2.1809504 -2.8906624 -0.7711822 -0.2132388 2.955114 -0.27577764 -1.6755362 -0.66565 4.4047685 1.4290702 0.17438716 1.4734032 -1.2186999 -3.4112368 2.3088162 -4.060887 -3.1593866 -2.8376596 -0.5413271 -2.4705253 0.76112854 -0.5665069 5.1108656 -0.46493393 -2.3970404 1.0406708 -0.51957035 -1.4359885 2.7122307 5.2927475 0.29621664 -0.23916523 1.254967 -2.0320818 0.21172911 -0.73240066 1.0126972 3.2636402 -1.2514853 -0.78646004 -2.8415794 1.8505157 -0.91530263 0.5483014 2.8821824 3.527916 -1.0759598 2.650858 -0.9115171 1.0869431 1.6046524 0.6483904 0.7912742 -1.032135 -0.65611494 2.0569823 -3.6744792 0.27422085 4.444341 -1.5455756 -0.027858265 0.80376846 3.1533914 0.51142156 -1.5017632 -1.5516583 3.4509077 -4.083392 -1.7643828 0.49938112 -1.8364846 -0.6811569 3.5500712 1.1170125 3.1897378 -1.4020104 1.0019428 1.062445 2.7304034 1.6933506 -3.5660968 2.6397486 -2.3624873 4.791898 -2.1009402 -0.0068840086 -0.967791 -0.106937855 0.36564848 -1.2538083 2.7829208 -1.6349978 1.591568 -1.3609364 -0.8823441 0.19823772 -3.1784585 -3.0197237 0.3503198 3.065994 0.3299574 -0.9962722 -2.0062065 -2.4538133 1.4683809 -1.2951618 -1.7352669 -0.9897658 -0.3610144 2.3841136 -1.670769 0.9836883 0.75073254 2.5320702 1.7416768 0.5095905 0.40021455 -0.82874316 0.5948102 2.5376248 -4.5281863 5.3850284 1.6778741 -1.5036166 2.3687565 3.9091063 1.2716625 -4.384128 1.505108 3.1163573 0.39340004 0.9720642 2.6429214 2.0393188 2.3421516 -1.3087704 -0.5282337 -1.9948174 0.8508195 0.9883917 -1.8136139 -1.1898862 1.792114 -2.6695178 0.37844244 -0.964686 -2.094039 -4.9599967 2.2780988 0.9714422 -2.0547495 1.5072604 1.7348938 1.6682893 -2.196707 -1.7910181 0.24502413 -1.8632066 -1.9329636 -1.5950589 -0.85807586 2.9698415 1.6229511 -1.6990732 -1.1705292 -0.9125276 2.9436936 -0.023410842 0.9159117 -1.202516 -2.2508848 -0.694672 2.7860367 -1.209032 -0.3932148 0.72543514 2.0589197 -0.99963236 -0.4327361 1.9769843 -1.6279058 -2.3484385 1.5227609 0.63202107 2.1114414 2.501791 2.1085384 0.45781857 -1.7035413 1.0125134 -0.9729102 1.67357 0.54931664 1.3039237 2.6411233 1.5221272 -0.89174825 1.5181252 3.1815493 0.50157624 1.6673415 1.6673125 -2.0851994 0.6627417 1.342433 0.70159805 -0.70104396 -0.801448 -0.81464094 -0.47771606 1.5528384 0.052886114 -0.39903033 -0.71106696 -1.990776 0.8432196 -3.203312 -0.7355397 -0.16610754 -1.2251188 -1.7989926 -2.1551213 -0.19186695 -1.135014 1.7235597 1.2369149 0.7668779 1.7587934 -1.6523111 1.5981094 -0.1549944 1.9577777 0.06384264 -0.4210498 -2.5773866 -2.9198196 -0.014471826 -0.21800429 0.7859588 -1.1145184 -0.7113664 -1.110814 -0.0011933655 -2.6081262 -3.6340284 1.5115763 0.77900106 0.044066697 2.0231857 1.6191208 1.8744836 2.4563472 -1.1024463 -0.3210522 1.1374764 -2.7890358 1.6825699 -3.2058506 -0.42922392 -2.3031335 -0.016701266 0.78933775 -1.6310834 0.9878301 1.720785 -0.50556374 -1.6920463 -2.2158067 -0.45532513 2.246485 -2.3464808 0.71853554 0.09460239 -0.57663506 -1.997747 -3.3617334 -0.087557286 -0.32314274 2.373943 0.94097507 -2.0965443 -3.6820102 -0.4446462 1.7712793 1.270324 -0.6221005 -0.55539215 4.430518 -2.6476066 -2.1581469 -5.2890887 0.032771498 -1.3596516 -2.0197506 1.8934845	(+)-trans-2-menthene is a chiral monoterpene consisting of cyclohexene having isopropyl and methyl substitents at the 3- and 6-positions respectively. It is a monoterpene and a cycloalkene. It derives from a hydride of a p-menthane.
2762661	-4.803497 1.2280265 -3.6410327 -0.60413903 0.31939963 -15.195547 -8.66705 5.1735086 -0.5501798 4.983592 14.018208 -11.034273 -4.2380996 13.193868 11.310316 -7.6558766 2.09899 -0.15261276 -18.690168 6.0420723 -12.027588 -4.66196 2.8881474 -6.0727854 2.4128885 -2.9157581 -1.3335587 8.20381 -9.199102 -3.4137397 -6.2837534 -3.6118202 3.8519502 7.977636 -0.94744897 6.8863316 -2.0538533 5.3979096 0.42279658 -0.9445938 -1.667335 -0.11938329 0.3290611 -3.2249405 -1.0299606 -0.085300654 15.200644 -8.090044 -5.3012424 6.741283 8.518861 1.6465069 9.001471 9.651082 -3.557841 5.438981 -10.804836 -4.3040905 -9.022873 -4.94934 3.7409 2.3865035 -4.2152047 -3.6030712 -7.6762376 1.7107207 2.8086555 5.237329 -0.015014604 3.8649457 4.676691 -3.6412988 -1.1280599 -0.18749739 -5.9606633 -6.598617 -9.226088 12.148634 15.697869 14.914917 5.0288625 -8.801606 -4.5509934 1.3153129 -1.7283379 -0.9524612 -7.8830214 2.6436357 9.698961 0.2742343 -0.39445996 -8.50407 -7.1212397 1.7301675 0.9607692 5.190301 11.373987 -3.2921767 -7.4265013 4.96059 -8.852237 -4.2355914 -10.950691 1.9597358 3.8669631 -1.2848812 -1.7511107 -9.66211 6.1792507 0.6596651 -16.872732 0.0039160997 -1.1439025 -5.8633757 10.51946 0.98974186 4.617317 -0.59712464 -1.2279414 14.854949 10.237762 -4.2716312 -10.159325 -8.151702 10.901751 -6.0718107 9.770638 2.4646256 -0.9974022 5.448003 5.5418787 -1.4120559 -5.732423 2.1647017 7.807352 2.8264275 4.737546 -11.204109 0.63978106 9.486433 -9.367019 -3.8498309 -0.9664806 3.08426 16.341799 -0.7779182 -5.5488257 4.3856297 -3.203122 -2.2303047 13.392338 -9.851541 -10.488396 -4.1108665 -2.972598 2.425464 7.1869283 -3.1025186 -1.3320019 -4.466503 0.122540504 0.75309694 -8.063677 1.2936101 9.971116 -7.9408727 10.040446 3.420033 -8.527556 -5.288774 5.788158 1.979514 8.864735 -3.1842692 4.041261 0.6189376 9.496565 6.0091825 -4.068538 -0.99402446 7.3938627 6.939983 -7.6000805 -3.284954 2.5205574 0.5380256 -7.7588763 7.168024 1.894761 0.57211447 11.141932 3.6718683 4.336677 3.079326 -9.397714 -6.2717423 8.406146 -1.6628114 -5.5379376 -4.6268916 -0.47948933 -18.164856 9.080216 8.93311 1.7618856 5.846657 -0.8006977 0.089218944 11.226012 9.568082 -9.634166 9.745362 -2.3365672 5.3599415 9.219802 0.24631497 -0.26565877 2.0746155 -6.577955 -2.7140677 -0.43574092 -12.640081 -9.199529 -3.109436 -4.4958243 -8.257997 11.62972 -1.1358544 7.5389667 -4.889282 5.027677 17.531069 0.652061 2.0262475 -3.0688605 -0.66347796 0.14429435 0.07515213 -0.6957657 -1.9867415 4.1574197 -10.251762 -5.7614193 1.2150879 -1.9143833 0.9669318 12.236827 -1.0603468 -5.87093 1.5221909 0.57964057 8.478192 9.551105 -0.53199357 -11.411232 -1.7889824 2.1025252 -5.726815 5.8707986 -9.098081 3.1882305 -7.2839675 -0.9862833 9.539448 -7.7069335 -3.2361574 -4.6459045 5.309559 1.4239721 10.01534 7.7578363 -5.5332127 3.0675719 20.966736 17.958225 -4.399901 8.240049 5.1059823 4.707011 -5.242258 -12.024771 -11.721608 -11.300068 10.405607 14.948271 -10.687253 11.005965 -1.775497 11.289699 1.0733188 11.771026 -1.5108052 13.060158 -5.3985243 1.4525839 -4.0108595 -2.3025575 3.6202085 10.4590025 5.010849	Sodium 8-methoxypyrene-1,3,6-trisulfonate is an organic sodium salt that is the trisodium salt of 8-methoxypyrene-1,3,6-trisulfonic acid. A highly water-soluble superpolar fluorescent probe for assaying cationic surfactants. It has a role as a fluorescent probe. It contains an 8-methoxypyrene-1,3,6-trisulfonate.
439939	-0.6871593 2.297378 -1.1637349 -1.8513336 -1.5345896 -4.1331615 0.5043206 2.1780534 -0.7249297 0.86307293 0.33132324 -3.5678413 0.07833621 -0.56179786 -0.6809748 -1.4038098 0.7863948 -0.3752848 -4.4011607 2.2987213 -2.4560041 -3.665833 -1.0638121 -3.7551925 -1.3848857 1.0388521 1.5597839 1.821622 -1.8606957 -2.957259 -1.0034091 -1.5854968 1.0579271 3.4742994 1.375723 2.9688232 -0.5338141 2.8649664 -0.020725055 3.9489589 -1.9030143 0.4741446 -0.051733345 -0.7685355 -3.8463717 0.92693114 -0.30199224 1.2852433 -1.4213442 2.7182956 1.9785737 1.307301 0.95478046 2.8031278 2.0335913 0.47762948 0.43077108 0.5717726 0.471691 -1.1802348 0.006030768 -3.196467 2.1386561 3.1813476 -1.9068092 1.190836 2.1566322 0.30033427 0.862051 0.26564592 1.9768147 2.5672522 -2.2927554 0.3912416 -1.3845956 -1.4017762 -1.9814377 0.7710274 0.6993321 1.690952 -2.2957573 -2.4840598 -0.27304688 1.7039068 1.3917489 -2.3406978 -0.66584593 2.3998847 2.7632585 -0.23498374 -0.1568074 0.14375365 0.42753395 1.8533616 0.20107047 1.1186402 0.24764657 -1.0734408 -1.7152977 -0.042509735 1.3540869 0.18197197 -2.7355034 -2.9099703 -0.9536931 0.010144345 -2.7861266 1.1177505 -0.18845595 1.5441602 -1.3426571 -0.9739583 -2.258384 -0.19203056 -0.30063513 -1.0426493 0.4952361 2.2178407 0.8952826 2.9535387 1.1961962 1.143634 -2.4379027 -1.1807219 0.18906939 -1.7211971 3.0157635 3.8642879 -1.6993489 0.274517 2.8978188 0.7392024 -2.707826 1.2069869 3.3340192 0.03683105 -0.5869198 0.26651287 6.8856096 0.02848193 -1.4183062 0.17541444 0.092944875 3.1633143 4.3844247 -5.476601 -1.8137729 1.8226268 -1.4860499 1.3273474 0.48905724 -0.9513348 -4.074378 1.0261891 0.6945075 0.87137216 4.341048 2.7317634 3.7317286 -0.38762218 -4.6361003 0.9116642 -0.6985562 -1.9925706 0.42085826 -2.000698 5.0570884 1.5712883 -2.2915862 0.8478749 0.24731365 2.7780652 1.5331258 0.3178603 -0.76733714 -0.42455196 5.585844 3.6868665 -3.0716703 -3.828488 1.8925484 -1.9645531 -4.1159325 1.7724066 2.9926994 1.7166852 -2.0940096 0.07423636 1.5856361 2.2410786 3.3885787 3.5626855 0.9957425 -1.7172116 -0.7624645 0.85425216 2.1232257 1.8374674 0.64655507 -1.265441 -2.8715093 0.55443245 1.0119783 2.2430632 -0.4947116 -1.3087031 1.0885179 0.6211624 2.110699 1.8997959 1.4146005 0.6602455 0.073378965 -1.3782469 2.5842135 -0.31051424 -3.6553497 -1.661197 3.5188115 -0.80353236 -1.1218741 2.4268389 -2.3623374 3.0291293 -4.6651316 0.09744683 -1.7050477 3.2346187 -2.2244606 1.8352641 0.81103575 1.3229383 -2.1708965 -1.2439599 0.7122376 -0.066553734 2.2108502 -0.024173543 -2.315791 -1.0526017 -0.31854644 0.34068808 -0.48763078 0.31941566 1.7422512 -2.1307101 -0.45241976 -0.75932586 -2.2856212 0.24049106 3.5341036 0.874888 -1.6444466 1.8408895 -0.7955567 -0.7134239 3.067498 -1.8536206 -0.48292232 -0.2479819 0.53343534 -3.1583133 -0.31971255 -0.6800846 -0.33716506 0.8157048 2.2420883 -0.9344959 2.120892 -2.6582916 -0.53635895 0.5038313 1.3181603 2.131166 2.6044192 2.03802 -1.6460663 -1.2369232 -0.95653075 -0.91099364 -2.7863855 0.7646632 1.2821362 -0.08605139 2.914657 -0.94186276 -0.15589142 -0.12598242 2.7351294 0.6357219 3.9958315 -1.6293609 3.00072 -2.0273442 -1.0423428 -3.493509 0.39608112 -0.70970184 3.5800743 1.7934517	(S)-2-hydroxyglutaric acid is a 2-hydroxyglutaric acid. It is a conjugate acid of a (S)-2-hydroxyglutarate(2-). It is an enantiomer of a (R)-2-hydroxyglutaric acid.
447	-1.7475634 2.6952069 -1.7693903 -1.2960355 0.072662875 -4.029602 -3.925753 1.4318256 -1.4462104 0.13864824 2.1351116 -2.4663296 -0.04743485 1.9233779 1.4971662 0.1739093 1.2446816 0.35033232 -4.847874 2.7655842 -2.5443137 -1.7901781 0.6113736 -3.509013 0.68581337 -0.3748101 -1.189554 2.8381264 -0.8445197 -2.915051 -1.383177 -1.5642809 2.6662004 2.8075876 -0.41796008 3.6798742 1.8437907 0.87097955 0.6274861 0.53882736 -2.3634386 1.2539543 1.0986065 -2.7750413 -1.2662266 -1.3138382 3.457815 -2.3682084 -1.3100951 1.8985944 3.3054163 0.28814596 2.1764283 1.680693 0.2057336 0.2825277 -2.5577464 -2.3898141 -2.105581 0.19588941 0.08033893 -0.4025114 0.09706344 1.4729679 -1.4196601 1.5044163 0.322928 0.7477224 -0.85718304 1.6064937 1.4716115 2.3758216 -0.5640612 -0.2849204 -1.4953998 -1.1132115 -1.5748657 1.8961908 3.055743 3.5955503 1.3987825 -2.320354 0.41426784 -0.34344196 -0.71179485 -1.1336094 -0.312509 0.1285288 3.2542198 0.043564618 -0.67817724 -3.100448 0.24299954 1.854788 0.6980344 0.8324892 -0.60238725 -0.40302432 -4.2725034 -0.40447837 -0.72082883 -1.6174018 -2.8933902 -1.4741057 1.0982009 0.2664464 -0.5580922 -1.5841516 0.25126258 1.0416732 -0.19458044 -2.803044 -1.8476585 -1.8430082 2.1762855 -1.674645 2.419154 1.7325469 -0.30960828 2.4342315 0.48204106 -2.068228 -1.8742828 -1.2776024 2.8208647 -1.4648513 2.2709386 2.2565675 -0.02638495 0.26173756 2.3182433 0.5271814 -4.5782237 1.7932339 3.213863 2.152348 -1.284734 -1.8867966 1.8893666 2.3407502 -0.61671114 -0.16728139 -0.28107637 0.6109299 4.335324 -4.6665263 -1.6663915 1.4008158 -2.8400323 0.98735374 3.664613 -2.6483476 -4.3242664 0.6771865 0.9494594 0.2321176 3.2207105 -0.66270196 0.04823047 -2.8966575 -0.7146595 -1.1079888 -1.7670671 -0.87522864 1.9742619 -2.5767841 5.9547772 1.8463699 -2.4666436 -1.3493347 -0.29283077 -1.0837196 3.5175924 -0.83834463 1.8616762 -1.8921065 2.6270378 0.01367256 -2.5723774 -0.29375556 3.6837418 -0.1738569 -3.229947 -0.60252166 2.2070892 0.7969636 -4.11082 1.3412699 -1.0198307 0.054236196 4.7309837 -0.7380067 0.08108608 -0.7545606 -3.0632696 -1.2060491 2.5357773 -0.84397936 -0.6423395 -1.482437 -0.17778024 -4.2080736 0.9144431 1.8219284 -0.061327826 0.5850592 1.1245489 -1.3374057 2.8736749 1.5730436 -1.3650541 3.958808 1.2834597 -0.04300631 3.791968 0.038607597 -2.2577088 0.22240134 0.4227563 -1.2775023 1.737443 -3.0587435 -4.064361 -0.7291195 -2.857926 0.57666975 1.8749912 -1.4892372 0.8331733 -1.5268855 1.6223406 4.755501 0.9247857 -0.98981845 -1.0209769 0.22387785 -0.5840752 0.39455158 -0.55206615 0.24988185 -0.115354106 -2.2150536 -1.5510069 1.8579563 -1.7995473 -2.4497845 2.8733554 0.6674618 -3.0527315 0.44069323 1.9635864 2.8187745 1.6309545 -1.0695248 -2.513798 -0.40326107 2.356877 -0.88232625 0.88004005 -3.1314578 -0.9756844 -0.72207916 -2.48377 1.5937519 -3.7812958 -1.3129425 -0.34308887 0.3551534 0.25437808 1.3336809 0.80333775 -1.1092967 1.1110334 4.6820307 4.8288884 -2.567404 0.894845 3.0539267 -1.357614 -0.04275778 -3.888193 -2.6671154 -0.9388412 2.7066026 0.7714789 -0.75213635 2.1058311 -0.751031 1.332566 -0.80220854 1.4820956 1.003011 2.062744 -2.1155875 1.4210334 -1.361421 1.1155704 0.56020886 1.2063696 2.4814324	3-chlorobenzoic acid is a monochlorobenzoic acid carrying a chloro substituent at position 3. It has a role as a drug metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-chlorobenzoate.
3331	0.19100563 6.935283 -0.81330574 -4.0406365 0.1994859 -6.930197 -5.8575015 2.4389594 -3.0404975 2.7797363 3.1461203 -3.4242237 0.6891433 -1.6480176 -0.4007768 -3.0024974 0.18563071 0.17553295 -7.784728 2.2600114 -1.9782653 -0.72785336 -0.098025054 -3.9836254 -0.89170253 -0.9174427 -0.90641636 4.197416 -2.381742 -5.6752048 -0.636026 -2.5617168 -0.9666127 2.240001 1.7540581 1.4003958 -1.1263505 3.209961 0.630011 1.8678583 -4.2975225 3.7706766 0.0440078 -3.8202245 -4.5922637 -2.1502705 1.045927 0.85040766 -2.0249662 2.745132 5.480837 0.88640445 1.1758305 1.0703353 0.2139896 -1.4434673 -0.24246827 -2.9519804 -3.6825483 -1.3388549 -1.0131456 -1.671442 1.2108222 3.1126504 -2.1666644 4.1723557 1.8953742 -0.46042183 -0.0500118 3.754824 0.7086972 4.2111087 -5.000599 0.5951815 -3.1604543 -0.75152963 -3.9673154 4.021279 1.8119559 7.4314785 -1.5956974 -2.4092977 -1.5823663 2.6317098 0.6079962 -1.8674936 2.3103716 1.6269032 6.5265617 -0.8216713 -2.0868251 -3.2496586 -1.3217815 2.5263371 -0.7272414 0.49271023 0.7759843 -1.7156156 -2.6563911 0.095841944 2.1515195 -0.6902935 -2.773876 -2.3110406 -0.36159757 -1.7850155 1.0610328 -3.0168645 -0.738909 1.5049704 0.36536646 -3.4690945 -5.2717366 0.11280611 5.4040422 -1.3326932 2.9112644 1.9529059 0.9229319 2.6581466 0.94445205 -1.071878 -4.045642 -0.39130917 2.955273 -6.1875544 4.6183987 6.47677 2.1907017 0.8463608 5.8478947 -0.21631083 -4.1594353 4.1921153 4.83809 2.114737 -2.9394734 -0.82345927 4.5639067 1.700813 -1.3409195 -1.4852673 -1.3017415 1.6812211 9.319812 -7.0905924 -0.80054 4.3558974 -4.8659205 1.4016083 6.230462 -1.6381913 -6.304385 0.89715904 -0.70445025 1.878783 4.734122 2.977262 4.33949 -5.4250484 -4.9672675 -1.2209746 -1.9146991 -3.4078562 3.2626848 -2.9988973 10.302781 3.4641268 -3.9661984 -0.7035092 0.33152923 1.5901225 4.3133745 0.5872788 1.7052184 -2.916868 5.623715 2.3997 -5.1257787 -4.7620354 3.2244198 -0.7908572 -4.6657987 -0.98528296 2.4154637 1.5341132 -3.5566943 2.374939 0.4313221 1.4041377 5.6488924 2.9790096 0.22219072 -1.4641775 -3.847153 -1.4135469 4.0707345 2.590083 0.40017527 0.26318204 -3.4919734 -5.665538 0.60686994 4.3886313 0.68417895 -1.132553 1.8026049 0.8643149 3.5746868 3.7180324 0.270656 2.1704557 0.61915565 -0.6305621 1.807843 2.4052858 -2.6006682 1.5741698 4.2981133 -0.2984431 1.5596988 -2.440746 -4.2826734 0.6053979 -8.906872 1.2296399 0.88999164 -0.90727365 -3.2241256 0.9969435 2.1571379 5.7425 -1.5374804 -2.563889 -0.21315825 1.8564051 3.342416 -1.0009587 -0.7103522 -2.061948 1.3934577 -0.14972077 -1.1210251 -0.6241378 0.2485922 -3.3794377 0.91996574 0.27993083 -1.4407095 1.790596 2.425652 2.7094088 0.37502292 -0.20623949 -0.7766577 2.1899588 2.8632715 -4.8861537 0.92196786 -2.725425 -0.06857762 -3.3543172 -2.0042398 -1.4114267 0.85874116 -1.0439243 -2.0335479 3.07082 1.3523629 0.09313421 -1.5567743 -0.5176136 2.2449493 3.9926212 6.1614494 0.7548691 0.53774166 -0.4963119 0.36667305 0.11529625 -2.626015 -4.7808533 -2.3206434 1.9534662 3.9408743 -1.0111563 3.7795105 -1.057971 2.2041323 -1.4117658 4.652168 0.019913718 4.844412 -2.2433243 3.0756056 -5.034169 1.071792 0.38959777 1.2103804 4.992605	Felbamate is the bis(carbamate ester) of 2-phenylpropane-1,3-diol. An anticonvulsant, it is used in the treatment of epilepsy. It has a role as an anticonvulsant and a neuroprotective agent.
15511094	3.019769 6.1748834 3.7198615 -12.12279 3.334908 -7.6983333 -4.0846734 8.612481 -8.9572735 4.6026554 8.5149145 -13.468076 0.76129645 -5.6030235 -3.3227193 -6.1647267 -3.3630984 6.64218 -13.4625435 -0.7706492 -9.78922 -6.879929 -0.14186075 -19.477413 -2.8202152 11.802839 1.7705799 10.171448 -8.366954 -8.938027 2.4935663 -8.262263 -1.6576049 9.147138 9.363643 9.10951 -8.413607 20.593506 -3.8750944 11.476324 -4.0647783 -14.139318 -0.7298739 -3.080233 -14.533617 -0.5112572 -4.3150644 6.178468 -1.115674 11.563398 10.125467 5.7453823 8.626833 8.252436 7.504278 -10.156526 4.410982 -0.9999539 0.6177142 -4.775427 -2.8478446 -16.301949 4.56357 18.455015 8.591851 1.1532073 -0.4181925 -2.1315076 3.1188083 -1.9956567 -1.4584155 -2.559447 -6.8672013 8.382545 -4.0365663 0.37749267 -1.2395825 7.9013004 1.2780124 1.8022971 -11.376205 -3.530123 0.6922934 10.850388 4.2740207 -1.5492506 6.3774896 5.2446837 18.559904 -7.4704537 4.086818 9.167546 6.80693 -1.2017881 2.592938 0.1234929 1.5310645 0.7899384 6.960875 11.572331 7.9372387 7.6323423 -7.669217 -1.5866382 -11.579275 6.466905 1.3396181 4.5899916 4.5935583 13.43426 -7.911568 7.3191442 -11.4259405 -2.8788776 3.0524588 -2.991038 -2.6518283 6.7575927 8.953322 14.285208 16.251219 6.776811 -11.865768 -0.9467276 5.3990955 -19.583775 10.50456 16.33452 1.9847645 8.606832 16.965004 -8.44098 -6.356046 7.7208014 10.28834 -4.291447 5.7958903 3.8549876 21.159155 -2.0633395 -10.348448 1.4202126 1.8898165 8.1936245 17.038454 -22.109552 -7.44668 15.974894 -12.081081 2.764435 4.9610324 -0.033227444 -10.133444 5.254843 -7.9741764 4.6458187 9.508337 15.170407 21.715443 -1.2455567 -14.719406 2.2385197 -9.370029 -11.518632 11.241268 1.9906334 10.205862 12.327355 -6.9872704 11.316221 5.7786374 14.08718 -1.9136288 0.62317455 -4.5411835 -1.2333679 21.318935 10.298951 -19.910295 -21.538055 1.756181 1.6439332 -7.405643 4.107641 11.420135 6.775626 -1.9774439 0.9253025 8.543343 14.074026 4.183134 18.433693 -5.355284 -1.2292659 -0.8073497 2.1034057 0.9382298 10.789544 7.6293845 1.7705389 -9.178777 -1.7699587 5.567935 5.9954214 2.6065736 -11.81499 0.65561837 1.2434251 -0.035204582 1.5649605 -5.1310287 -1.7633659 7.63666 -12.640034 -0.10957074 0.5427887 -11.8383465 -2.4220922 12.398822 -5.929189 -4.9593906 8.668338 -7.050441 7.576502 -26.192305 2.9715083 -7.56154 1.1083938 -10.834145 11.686922 -0.680844 1.9900517 -9.499881 -6.5151944 1.8809673 0.28634053 15.804266 1.877182 -6.913041 2.4249177 -0.7310749 -5.2283134 5.5156083 -3.8268304 7.0788784 5.2106223 3.5667028 -4.7656136 -6.4384966 11.123416 9.440568 -0.8038654 -1.5371884 3.9788017 2.1385934 -5.8719273 9.152488 -10.772505 -10.061793 -6.0043178 2.7437747 -8.913079 -1.0186555 -6.00099 8.52981 -0.09057191 1.216747 -9.059948 12.661892 -5.4319897 -7.0764093 -6.0504417 1.0713335 3.1071799 2.7378702 15.7821245 -6.779374 -6.4304414 10.470602 -5.580214 -7.954231 -1.1140786 -3.4221945 -2.8538966 14.526335 5.5993905 1.8698452 -0.13781105 10.495372 7.9855213 13.502627 3.2045743 10.440881 -1.5544245 4.558807 -12.977636 7.3276525 -0.4261154 7.1092954 8.172118	N-palmitoylhexadecasphinganine is an N-acylhexadecasphinganine in which the acyl group is specified as palmitoyl (hexadecanoyl). It is a N-acylhexadecasphinganine and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid.
73948	-0.30718526 1.0296224 -1.0007879 -1.8471621 1.0763804 -1.8084509 -1.1864637 1.5055741 -0.8805735 0.72889864 1.1262996 -1.5656536 -0.10671618 -2.3433995 -0.5250439 -1.5416023 0.5393282 -1.4657393 -2.480904 1.498007 -1.2057219 -1.6366044 -0.83842754 -1.4870112 0.0035538897 0.1986154 1.4866111 0.24779874 -0.7547406 -2.0257094 0.28444225 -0.50978506 0.8548627 2.6457505 0.6205557 1.469414 -0.63406414 0.82534254 1.6129463 1.5619266 -1.0863492 0.9101996 -1.1244015 0.053253148 -1.3112993 -0.056304544 0.3164109 -0.109440506 -1.1351795 1.6594955 1.0717933 0.9361079 0.7149775 0.8319873 0.71999156 0.41315562 0.9149463 0.59886897 -1.0207508 -1.5586673 1.354127 -0.2802774 1.9462181 -0.46658745 -2.006728 1.641788 1.5521001 1.875979 -1.480004 1.4889685 0.9625142 0.78016055 -3.5441184 -0.17199808 -1.8149259 -0.109288424 -1.6066297 -0.35696423 1.6729485 2.6210904 -2.0248356 -1.6293279 -1.9565027 2.3295991 1.4307958 -1.2228647 -0.7520047 0.9263877 1.5208212 0.2729356 -1.8035346 -0.09744857 -1.6466776 2.4713078 -0.7293675 -0.42412624 1.4621537 -1.0658778 -0.9418951 0.8090983 1.6503617 0.35435832 -1.2865833 -0.08798507 0.8318926 -1.3683234 -0.03734228 -0.3786843 -0.113796435 0.9425267 -1.8634471 -0.3995882 -1.1338586 0.52774 1.7180169 -1.2832999 0.947249 1.4632862 0.24150476 2.089468 0.36458027 -1.4800808 -1.0267762 -0.22747003 0.8082615 -0.3328442 2.9303284 1.2526139 -0.873893 1.1533039 1.6777658 0.6249525 -1.5367379 3.145236 1.6736217 -0.57800704 -0.96996504 -1.1292123 2.783142 1.2503324 0.91055197 -2.0128574 -0.12180151 0.8943815 1.8419008 -1.8806787 -1.7066678 2.6749108 -2.4313395 -0.5133504 1.6582614 -0.15441026 0.03465978 0.49122718 -0.3531006 -0.23419309 2.0112455 -0.07503388 0.8320927 -1.3293483 -1.9918513 -1.6046083 -1.9933382 -0.3358583 1.8489078 -2.4084296 3.4134974 1.7827939 -1.6524613 -1.6710112 -0.7329622 -0.1721429 2.239042 -0.023841575 0.92336977 -0.6451256 1.7473226 1.7362313 -1.6483592 -1.547435 0.9554138 -0.74025846 -0.43524587 0.28028375 1.012901 1.3416626 -0.49403724 -0.05310171 0.37160182 0.42377844 2.7045786 -0.4869057 0.8383053 -0.32029438 -1.5688951 0.2784602 0.77654046 0.18676978 1.0639993 -0.88588166 -1.3637792 -2.5559726 0.49779075 1.4850887 -1.0893325 -0.1870384 0.90382236 1.3563 1.3193898 1.2843909 -0.24547885 1.5075456 0.3091522 0.9477193 1.279244 1.2188574 -1.3912655 0.5802825 -0.4062451 0.69944143 0.54357105 -0.45615444 -2.147978 0.3706392 -1.1193845 0.52222395 0.6389189 -0.9398625 -0.61216044 0.6896422 -1.3992063 1.6429186 -2.0134826 -0.1522569 -0.092997015 2.3974595 0.6915563 -0.4264026 0.48300907 0.056419827 1.126474 0.35973445 -0.39347732 -0.10519959 -0.44695756 -1.0924814 1.3721721 -0.5460178 -0.40215302 0.69631565 1.2311342 0.6462866 1.006125 1.01681 -1.9327993 0.97860175 1.2418289 -1.2392436 1.5805079 -0.66337186 0.0032085627 -1.4031712 -0.10022026 0.54329294 0.55949426 -0.2933993 0.8935741 3.1958244 1.5293884 0.19071886 -0.35149372 0.5206619 1.7540975 1.1054595 1.7410785 -2.4217677 -0.10173397 0.36729944 -0.02124948 1.0149685 -1.408016 -0.96727 0.47461691 0.47251257 1.4090503 -1.3002671 0.9439772 0.6048759 -0.05002678 -1.5967543 3.0501878 -1.8911743 0.6270743 -0.5317309 -0.11906287 -2.6265023 0.4155829 1.4635909 0.4171274 0.5799934	Carbonyl dihydrazine is a carbohydrazide obtained by formal condensation between hydrazinecarboxylic acid and hydrazine. It is a carbohydrazide and a one-carbon compound. It derives from a hydrazine and a carbazic acid.
129011105	4.273472 7.613918 0.050018623 -2.8772018 -4.8203287 -6.229399 -9.406281 -2.2368279 -1.3732198 5.1570797 9.503475 -7.265599 1.6544358 11.192582 4.1515713 0.26909268 8.5792 1.7315562 -7.0693064 7.205202 -2.9523299 -3.161268 -5.416013 -3.6989396 -4.2217426 -1.1187916 -2.2144518 9.490647 -2.9464543 -5.335246 1.4157971 -2.9178157 0.10798867 7.098764 4.2343183 -0.11122322 -0.60211205 6.6181884 0.13200513 -2.3517716 -3.8902137 3.59574 7.421521 -6.2658453 1.7482613 -5.4885025 2.9202335 -4.0729947 -2.1710765 0.8931128 8.524682 -6.2937946 3.046826 2.2807684 -1.4630698 5.197837 -3.5234194 -0.22938159 -5.143234 -1.6127012 4.287596 -4.076879 -6.601288 12.479507 -0.8875945 -3.9485574 -0.23372129 1.6820614 0.17720091 2.116086 -4.315815 -0.38071823 -3.6732209 -0.2606814 3.047206 -2.1969812 -2.3540294 12.106056 6.2303734 8.959005 0.9264086 -4.6024175 0.42073 8.125737 2.067618 -6.6590066 0.5877054 -4.462575 11.8764105 -4.8990726 1.9267095 -1.7826642 -1.8448148 -0.047170922 -0.7678311 7.5594974 -0.92203444 0.5913988 -5.1914973 -1.2591416 -0.6756897 -7.9878364 -7.0515747 -0.42865095 4.828762 3.7689075 2.2228446 -11.191258 -3.7805793 8.507689 -2.436281 -0.59216475 -2.7929978 -1.7120314 11.048408 -1.583769 1.0056683 -0.6840044 4.579565 3.6537683 1.4585481 0.1939748 -6.406962 1.3700477 9.985019 -11.026243 8.874117 4.75566 1.2179056 6.6110163 2.7669868 -0.2852344 -11.233157 3.601705 10.458533 4.8870387 1.7855052 1.6851537 6.25976 6.4999843 -3.1643767 0.38659665 0.20996505 0.37847584 6.0045376 -5.6054816 -6.52787 4.7152166 -1.8381217 3.222752 2.002782 -0.7332897 -10.606892 1.075916 -1.0552421 2.0397248 3.600114 4.26506 5.0615354 -4.934409 -4.2788424 -0.93071276 -6.154196 -2.0753484 0.33020106 -4.1928425 13.240005 5.433967 -8.753096 -1.5734189 1.089102 3.4398956 4.0445304 -1.0957137 2.0310771 -0.6429789 2.2286613 4.491132 -4.2138553 3.5477185 0.6494208 1.8351827 -7.5492544 -2.7148275 6.1723156 -3.3583083 -9.534903 6.891681 -0.5845138 2.4113274 8.607489 1.1791561 0.9687242 -4.3815265 -0.4277387 -0.29711688 7.887763 -2.637002 2.668049 2.2771254 4.9362063 -2.9293292 2.6734653 5.019317 4.3342934 3.7037897 3.722653 -2.1543546 4.4491777 7.5674877 -1.2695522 3.3667727 1.3203334 -2.9226458 6.490932 0.59104824 -1.5293262 0.4418041 0.49521533 1.5663934 8.518388 -11.108777 -2.8124096 -2.9659688 -7.338755 -4.9214964 3.2740223 -3.0610592 2.4774168 -0.3482476 4.6229424 6.6702623 3.2233458 -5.3026447 2.19495 3.3276808 -0.8868701 1.6646299 -2.3984668 -4.7538104 0.95861745 -5.5773225 -5.9466195 1.843104 -6.56745 -5.6633143 1.3569849 2.3806171 -5.2753806 -2.7741902 3.7580814 3.9256294 4.9870067 -0.8035691 0.2173651 3.6165502 1.4808571 -4.154891 1.1798556 -5.7199545 -4.692408 -2.4420896 -7.5616436 2.555381 -5.928933 -3.3537722 -2.3970463 -1.7623484 2.9866056 1.0623246 1.6453184 -2.9837008 -1.985876 10.073296 9.007188 -5.7765346 1.38199 5.6276827 -2.6355078 -4.510551 -10.429156 -5.651411 -8.316754 5.9148893 4.7729573 -3.8294191 -0.89027 0.4511479 4.1948094 -1.1545777 3.3464606 0.09274292 14.049363 -2.201713 1.2222635 -7.5205154 2.303868 -3.515308 1.3819811 7.866508	(3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine is a monoterpenoid indole alkaloid that is a reactive intermediate in the biosynthesis of vindoline by Catharanthus roseus. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester, an aromatic ether, a tertiary alcohol and a tertiary amino compound. It derives from a 16-hydroxytabersonine. It is a conjugate base of a (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium.
21158439	0.43340272 1.3751832 1.4532486 -3.3871415 -3.3130994 -5.3260016 0.28954244 1.9500549 -1.2448505 3.034998 3.04961 -1.5697676 1.317246 -3.5595942 -0.8264921 -3.1204026 0.5980838 -1.1851311 -3.261253 1.9156305 -2.46135 -5.3307333 -2.4776917 -4.9954634 -1.6664596 1.0026417 3.9139695 4.0050235 -1.6130171 -4.7107463 -2.673799 -4.099126 0.8811877 2.624937 2.5139503 3.1992939 -0.18726927 3.6734905 1.8888189 6.3592944 -1.5578605 0.6482719 0.24534395 -0.1776912 -2.3461022 1.6131029 0.009646341 -0.06641473 -2.490796 1.4527619 5.356491 0.09892033 2.4989412 3.9970129 3.6979725 0.441108 1.179463 -0.57774425 -0.51059484 -0.73367053 1.754179 -1.2027054 0.35626462 1.0858743 -2.9611328 2.7050953 2.83504 0.6463431 2.181416 -1.250675 3.4493613 3.421093 -6.1009555 -1.4802786 -3.773035 -1.703001 -5.1365595 -0.88471425 0.47720316 1.6713986 -3.72658 -4.5280733 -2.066728 1.7728585 3.3900993 -2.218128 -2.428519 2.4087152 0.2019642 0.81173986 -1.3460989 1.9617337 0.6024573 4.0311346 -2.335425 0.5185084 2.480175 -2.18791 -2.0962255 -1.0037768 3.6596978 -1.561926 -2.7347252 -3.13519 -2.7313032 -1.4144114 -2.2075512 -2.2183268 0.8717937 3.6135237 -1.1981578 -0.6954243 -4.7638245 -0.14646493 1.7438625 -0.5017877 1.8834311 1.8138192 1.0961257 2.8105023 2.885492 -2.2607267 0.038868755 -2.1374717 0.7698947 -3.759398 5.242085 4.2596684 -0.9093482 2.113463 2.9433346 -0.34423774 -5.2429247 4.1582046 2.8677654 0.8159859 -0.26387158 -1.0563464 8.837379 2.0373435 -0.16685258 -1.0005175 -1.2024977 4.6457257 4.9874687 -6.971219 -0.59203005 3.409684 -0.3325777 0.48209792 -0.73895293 0.5242769 -3.9568129 -0.20772368 1.4083229 0.14126168 4.167741 1.7799796 4.3646045 -1.4741732 -7.3758125 1.6733315 -0.51645005 -3.0770812 1.4263548 -4.4592366 3.8989747 4.060725 -4.5387774 1.4036674 -0.21338086 2.8594804 2.1383061 1.517936 0.3560593 -1.1277746 5.1304073 5.1384215 -0.16911557 -4.239628 3.525645 -1.3315759 -3.596037 1.465294 0.54699725 -0.77982885 -4.64724 1.4364254 0.6738136 1.7729108 4.6065807 4.2130117 2.1041849 -0.41581818 -2.7391868 1.6048465 4.0840907 1.0825267 1.1419605 -1.199843 -5.0023117 -0.8328589 1.2712773 4.26583 -1.9358398 -1.9888958 3.111234 0.7602786 2.2483995 2.194416 -0.33692133 -0.05025353 1.0311335 -1.5562291 4.041576 -0.19987173 -3.7183733 -3.0859878 2.595792 1.9969454 1.0461925 4.287401 -4.192026 2.9672098 -4.936727 1.4619957 0.49148706 2.5266645 -2.9461515 1.07987 -0.063229606 1.9604182 -3.6365216 -2.1146898 1.5285543 0.0775938 2.1133218 -2.6467845 -2.7138655 -0.85964787 3.1979833 1.5043088 -1.04477 -2.167999 1.4381056 -2.1795273 0.10802195 1.5914059 -2.2380955 0.49725395 4.3619885 2.0425296 -1.0117397 1.3251646 -1.4707704 -0.1264619 3.6305878 -1.7983303 0.9065472 -2.3692374 1.0060539 -4.866914 0.020968914 -2.0313869 -1.1939757 1.8599238 1.1531153 1.837657 3.207872 -2.7771087 -1.853708 1.3417801 5.1987004 5.456433 0.9655572 0.053342655 0.65750337 -0.2044903 -1.763218 0.057389334 -4.0639973 2.2615473 -0.42802384 -2.0066028 1.8120694 -1.0049999 1.6099094 0.07391112 1.714365 -0.2907123 7.8873596 -0.34411412 1.7717546 -1.8893607 -0.48040742 -3.840251 -0.032474414 0.715363 4.953386 2.2056453	2-(acetamidomethylidene)succinate(2-) is dicarboxylate anion of 2-(acetamidomethylidene)succinic acid; major species at pH 7.3. It is a conjugate base of a 2-(acetamidomethylidene)succinic acid.
52921876	2.6915522 8.635458 -1.4837725 -3.2727363 -1.692741 -6.8319736 -4.290639 1.7333513 -4.737367 5.5449753 5.80858 -5.7118115 0.29314178 4.971947 0.9276724 -0.9487329 5.745536 2.059526 -11.645481 5.3253627 -3.9852993 -6.88459 -2.2774074 -7.841051 -5.3495507 5.296229 2.9523423 10.775957 -2.3117647 -4.865472 -0.29051363 -4.1327715 -1.089779 6.772664 11.115598 5.266904 -1.209189 6.7378273 -3.221512 2.9965036 -2.0022714 -3.6516097 1.9372883 0.19474205 -7.1000314 0.26263347 0.50712806 1.1207 -1.1712509 5.4732013 6.5059667 1.9198368 5.7752447 3.9913487 2.3865392 -1.4945177 0.25592616 1.1141621 0.004938498 -3.6829991 0.6208841 -7.6753607 -0.046996415 9.758222 0.6075421 -1.591058 2.2882605 2.1444273 1.9864743 -6.9715347 2.4365282 1.6732306 -4.76982 0.8432525 0.9567799 -0.008875594 -5.244374 8.153914 2.6222057 1.8082123 -4.690749 -2.5000281 2.4213455 6.8436785 2.2219174 -3.2300453 -0.40705365 -0.9094533 8.644735 -6.74307 1.8174695 2.0070062 4.3820667 -0.8334888 -2.2287247 1.9530994 -1.5884699 -0.117736235 -0.18939531 -0.3713721 3.5484648 -1.401521 -6.1574793 -2.8400314 0.0002527088 4.152599 -3.388556 1.5395763 0.6589525 6.851711 -6.2030435 -1.3135304 -6.192355 -3.2584684 2.1616182 -2.097698 -4.0298223 5.4622636 5.4247694 6.7575636 8.010783 2.014245 -2.3747838 -0.9966643 6.557416 -12.47466 8.50724 8.901004 -6.118379 5.910679 7.4499526 -2.1645017 -5.6084304 2.334273 8.711801 -1.3868655 3.8648663 1.8999789 9.90248 4.3809047 -1.2316073 0.104313076 0.9092678 6.1823993 7.605174 -8.631051 -3.9126391 7.4772825 -5.4916315 0.39105976 0.97143143 -1.3675257 -9.34421 1.8950514 -1.9339883 0.31007904 4.5026894 6.3677626 10.195194 -4.474921 -10.316579 4.2875876 -2.3535972 -4.5913925 2.8126945 -1.4755881 7.976631 6.63218 -4.793709 2.468984 -0.78628355 7.8673415 1.2094631 0.94351375 -1.3290753 0.557232 8.825245 5.3888397 -4.60766 -2.7094998 0.75431424 0.89033026 -8.539818 1.1533173 5.8318624 1.2228736 -2.8354626 -2.669569 4.389478 5.191229 3.9753394 8.300492 1.7917988 -1.9211684 0.9797558 5.713558 5.651783 2.9446275 3.8800082 1.5077634 0.31432357 -0.6481298 2.4843986 2.4960487 3.3525276 -1.9316009 0.9228087 -4.189457 2.1936545 -0.40332216 1.3980348 1.7310079 4.2471085 -6.767873 3.118039 -0.025079548 -1.280017 -5.422864 2.3541856 -3.7300763 -1.0463344 3.4071147 -3.3926222 5.142248 -10.425417 0.22681485 -6.577764 1.2846313 -4.365125 2.57346 3.7284741 0.34408048 0.15668005 -2.391591 1.0703505 -1.2162087 7.259509 -1.6539459 -6.266643 -5.624553 -2.511001 -2.5934844 -0.41359347 -2.0727947 3.4016638 1.3516896 -1.7056416 -0.9864657 -3.872227 3.121377 7.981756 1.733005 -2.9148104 3.5621088 2.832796 -2.9095209 8.887853 -3.7206843 -6.6506658 -2.297516 1.4593685 -4.55276 -3.632426 -2.8831992 0.5211327 1.3117443 6.776582 -3.3458993 6.8349953 -2.0402088 -2.901612 -0.6017521 -0.09255487 1.8696482 2.7454865 7.5511117 -1.135787 -1.5912515 3.5446587 -4.646044 -7.1578135 2.1531255 -0.9328815 1.882711 5.5006804 0.798597 -2.0973938 -1.9426644 7.2999053 4.398612 3.107211 -1.7261349 8.024761 -1.7665012 0.6208487 -6.146909 3.2063715 -1.1145407 3.301628 3.2833016	2,3-dinor-prostaglandin E2 is a prostanoid that is prostaglandin E2 lacking two methylenes in the carboxyalkyl chain. It has a role as a metabolite. It is a prostanoid, a monocarboxylic acid, a cyclic ketone and a secondary alcohol.
91825694	-5.7594647 10.725763 5.6997457 -1.1392565 1.052012 -32.390587 4.1970873 -1.4116426 19.575556 7.359284 -0.6774559 -7.7106647 -15.403412 9.724579 8.221471 -3.5671198 8.990979 -14.994149 -38.85604 17.99931 -9.655495 -26.591217 -18.312845 -8.078963 -14.456546 3.8362727 4.651674 10.116872 2.9451625 -11.189051 4.1362414 -3.2302008 4.9737244 14.736136 27.435572 1.0781285 -8.228348 16.765821 4.1926794 0.7070447 -17.50206 7.572275 -2.83418 1.588247 -5.4376063 -0.7500487 -1.3703617 10.96933 -1.5810856 34.673145 12.175039 -5.042109 16.841911 2.4117656 26.232653 0.5606944 -6.3369484 16.808592 -5.6978655 -3.2349308 8.021865 -11.69477 2.5785866 8.926704 -11.014402 0.9106529 8.181755 6.8567815 -1.0181136 -12.474129 1.664904 7.402501 -19.142368 7.0555077 -0.17824069 -10.752749 -28.933424 17.754078 -0.81827927 4.457381 -17.615816 -12.166772 -9.233307 5.4541187 9.561969 -4.7795835 14.41142 3.7152338 13.425796 -5.4693136 -3.1878703 0.08023887 -0.19542328 7.294436 -3.7782872 -6.7446623 14.951102 4.4782324 0.7085663 -6.499879 16.204132 -2.023621 -22.550817 -1.0994334 15.217936 6.3259788 -3.0278242 1.3593922 2.4920645 9.276597 -13.063701 9.690652 5.138772 -2.9285152 23.641457 -15.940375 -6.034173 9.59541 16.779943 12.873102 14.628397 5.2582736 -17.570309 -6.5699906 11.37534 -31.99914 27.815166 13.542369 -20.744406 14.160446 0.1460361 7.9824905 -21.917854 27.8721 34.688725 6.7963943 7.757777 -5.7449765 26.894714 22.94883 -12.401531 -0.71764356 5.101503 7.4039063 35.671844 -13.138041 -12.640659 26.918417 -21.0533 2.8084123 13.714691 6.650217 -16.303696 7.6166697 0.33330637 8.207689 29.945919 15.824973 32.684944 -8.145982 -30.863653 2.0008135 -14.687805 -1.3275517 9.636142 -4.486643 44.958767 13.836846 -18.933142 -0.06662997 13.782713 19.09506 13.336126 -2.5714757 -5.1853023 0.4490947 22.209133 21.882607 -5.691369 -3.6612186 -17.218681 3.3233347 -16.642582 0.74340445 1.7510059 -5.982968 3.561133 -12.552182 5.450952 -1.4507151 11.72355 8.752653 4.960775 10.290355 2.2623422 11.197857 3.2061374 2.0252104 3.9775302 3.7277672 0.2823841 -3.0632217 8.811481 22.259254 7.763298 -1.5009918 -2.9700062 1.0745392 -0.7007705 12.322981 3.5968854 -4.5716867 -11.845227 -6.1125755 -8.328436 14.484588 -3.8069484 0.22760382 7.74689 -9.232037 -3.0914156 -0.26744804 -2.1944983 15.518456 -7.0198765 -15.143925 -15.952941 5.543587 6.7459083 8.300552 -0.18391222 3.9060233 3.5306516 1.9314578 -3.913648 2.6240315 16.853136 -1.4784713 -22.737547 -10.598897 -5.016241 -1.6459639 -1.464781 -4.5218797 13.761984 3.6702652 3.2461355 -11.738248 -4.498836 -4.1990466 6.1461844 5.859716 -10.027043 10.398668 9.821107 13.996892 0.72767246 -23.493198 -10.065259 6.4597106 -11.52464 -9.788659 3.1472065 -2.4283242 3.145335 -5.889788 11.459843 9.440306 16.934994 -3.698715 1.4969363 0.22338596 2.8802412 2.0490394 24.069977 22.23135 -3.3072467 -10.760723 12.3099785 11.230668 -0.670966 -4.2195373 4.712215 1.2794633 15.70443 -14.669995 -9.3777485 -6.5030737 19.843828 5.639439 9.126595 -11.032814 28.791319 -3.4364789 6.515813 -25.422556 -4.59603 -6.15901 13.423954 6.670175	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAcp is a linear amino tetrasaccharide comprising alpha-L-fucose, beta-D-galactose, N-acetyl-beta-D-glucose and N-acetyl-alpha-glucose residues linked sequentially (1->2), (1->4) and (1->6). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
135764631	-1.2405282 10.849417 -3.9172542 -4.197483 -1.9734437 -10.232905 -5.905025 7.1340504 -5.313835 4.765823 7.4461203 -9.960026 2.2739198 6.4298596 -0.3684193 -5.6332917 0.764951 2.5509477 -13.2223 5.279012 -10.559751 -6.6354337 -5.902869 -9.244927 -4.244273 2.6971512 1.7608868 6.2879558 -1.6911454 -9.955378 -1.790605 -5.008774 3.6394694 10.166833 6.4147983 7.9245405 0.89394397 5.0923495 0.80208486 4.975353 -1.2220849 -1.2418905 -1.8167753 -4.1162724 -7.035823 1.0333868 5.0598416 -0.682788 -3.6194074 2.946333 10.716304 -0.9821917 4.9501576 7.7471814 3.1381962 -3.112273 2.0785773 -7.0989437 -6.8103456 0.12975734 -0.3908593 0.5740455 2.1130803 3.410245 -6.111156 3.7260175 3.4503396 5.058577 0.104165845 -0.5352851 3.146742 4.2764926 -9.726471 -3.1258023 -5.460036 -1.3901557 -5.9305973 4.037099 8.776472 9.111317 -2.3259041 -10.799251 1.4102606 4.9535046 0.78579134 -2.2735765 2.6766455 5.3827457 5.029624 -2.9884508 -2.890931 -1.2607391 -0.7035678 2.159214 -4.3314543 4.9808593 1.7258 -5.1163783 -5.0672646 -0.054106332 -0.30154955 -4.600981 -10.085992 -5.3711214 3.7107837 -2.5127933 2.0531704 -2.549004 -0.51738423 6.7085214 -7.5143323 -5.535515 -9.156848 -3.0001175 9.173097 -3.0199542 6.464547 2.124932 3.3678648 9.363037 7.4752507 -4.454005 -11.194659 -4.648211 9.073154 -7.9799137 14.608731 9.143331 0.5472325 6.29349 12.428156 -0.8562343 -13.291833 5.6807394 12.536605 1.5474285 1.4188235 -5.230884 11.976787 6.6643615 -0.27139944 -5.264148 1.8360626 11.127266 10.88448 -5.5702696 -1.7106556 7.924454 -8.033973 0.73217803 7.536121 -0.9206542 -19.400944 -1.0522159 -2.074532 -4.8565855 13.190294 0.87448335 4.4052267 -8.859978 -6.2376227 1.4606397 -9.798225 -5.645078 7.0320554 -11.23831 12.224522 7.5370255 -5.5332923 -1.2294071 -2.4106133 -2.0807068 7.394842 -2.6320744 4.8553314 -4.4013624 8.65794 4.931803 -2.6300597 -2.2469637 8.554154 -3.019443 -5.17441 -0.1943361 8.234432 -3.956625 -7.350905 6.5306444 3.5856097 0.44430274 14.307794 6.411964 -0.2801686 -3.6548166 -9.673441 1.3371876 5.08423 0.6286187 -0.6334543 -2.782495 -2.3210442 -11.433524 4.5573664 7.992025 1.6947812 3.3065097 5.6370687 -1.8996961 8.778754 5.50672 -0.1025464 10.631629 7.134815 3.2465916 11.167879 2.325156 -2.585583 2.1236892 -1.3137738 -1.3239086 2.5987954 -12.407977 -9.951679 0.64497745 -13.961617 -2.4769125 6.3592815 -6.1990824 -2.2408726 -3.7312896 -2.114194 7.3507466 -3.7305882 -4.248931 2.5842633 2.21771 4.4859867 -1.5605876 4.956564 0.85186553 5.671682 -7.201089 -6.4400635 -1.945876 -0.12443668 -6.5521054 4.6133127 3.252874 -3.876885 4.5642233 11.390897 4.867873 3.6103613 6.594522 -5.348815 1.4143405 8.863499 -8.738595 2.1296654 -7.0463395 0.9377209 -7.3410945 -6.092031 3.797715 -7.1183457 2.8244565 1.1456366 2.2106462 6.4520802 2.3894053 -0.8487302 3.5451 5.3632956 8.345765 10.930026 -4.8663697 6.58303 2.7354147 -1.7361882 -3.62571 -8.988264 -6.099719 -3.4142685 4.935409 7.740952 -4.099582 2.0105398 -0.8440006 5.1976757 -3.7234988 7.327877 -0.8692238 9.8776045 -5.2846923 -0.7851148 -7.0115542 2.215254 1.2258345 4.904552 3.5783868	10-formyldihydrofolate(2-) is dianion of 10-formyldihydrofolic acid arising from deprotonation of both carboxylic acid functions. It is a dicarboxylic acid dianion and a member of dihydrofolates. It is a conjugate base of a 10-formyldihydrofolic acid.
15942885	4.8805127 6.824843 -2.8372636 -4.1736135 -5.682706 -6.8562207 -5.9118447 -0.033740483 0.2623512 9.907068 8.01178 -11.629763 -2.312576 12.510289 3.0256925 0.7967131 8.885042 -3.5707765 -11.160287 5.329703 -8.883805 -11.261875 -9.169352 -2.434506 -10.000109 3.4068725 0.93647313 18.00216 -1.7268693 -8.360708 1.4794921 0.47904485 -3.663404 8.268503 12.963775 2.03531 -3.472312 5.207384 -7.906032 2.2625968 -5.3292446 0.027578905 12.342746 -2.2576754 -5.5243726 -3.0690458 2.6510787 -0.24219562 -1.5650616 5.951756 6.900993 -4.4651303 5.4568014 0.50611013 2.4810824 5.612252 1.8386848 5.7565284 -1.0887611 -2.9384465 5.6708803 -10.507044 -2.2535422 14.217256 -3.2668772 -2.6529562 4.383113 5.394638 1.9151926 -4.8939857 -5.7187552 2.8534193 -9.580171 -0.37612253 3.8761957 -4.445896 -2.3778615 12.928669 4.716445 5.5165725 -3.5217106 -0.5290601 -0.43945074 9.022839 3.2869298 -7.358305 5.7388377 -4.9643626 15.789319 -5.879368 3.4225292 -1.1755157 -2.4250703 0.46118256 -3.0723345 7.368257 -1.3444219 4.0195165 -5.5554423 -1.4478922 0.47767764 -7.7229295 -8.571673 0.80573404 6.4640765 4.963864 -7.932365 -6.1720386 -5.124691 9.466759 -10.304075 1.7210264 0.9273611 -1.1901433 6.534761 -4.9150343 -1.4200431 -0.53387034 6.5162253 9.795851 4.988633 4.3516774 -5.9752307 -0.3818251 6.841282 -12.181923 10.625606 6.475685 -4.949912 6.250082 6.854453 0.7597712 -10.706814 0.96006554 8.477008 2.4527478 4.8518033 3.958394 10.834934 6.786114 -7.563731 0.30638948 -0.46022522 5.465265 2.4297879 -7.8158255 -7.1470656 4.7720075 -5.5294523 -0.89787835 -3.718799 -3.8200924 -10.822407 5.0659947 4.2944355 -3.4698708 5.4591055 5.414603 7.600624 -3.6963148 -4.8146253 3.2007017 -6.5256143 -6.1620545 -10.1536 -1.8529695 9.704391 2.719401 -6.272748 -3.605011 -1.1561763 6.9344006 -0.01972261 1.2199512 -3.0337205 -5.2323513 1.6331549 9.650616 -5.464394 -1.3341604 -2.9574132 5.0958004 -8.170954 -0.2658329 6.704176 1.337457 -4.501512 3.0767941 3.4954963 5.333571 7.4085097 8.222136 4.4569254 -7.722652 2.9757535 1.8706247 8.416814 0.9161495 2.677916 4.238022 2.4814272 0.8309818 5.709443 8.717255 4.3541393 4.686311 5.7893248 -2.6141117 3.5767174 5.301253 2.10216 -1.778007 -6.45892 -7.0380774 1.6038786 1.7645693 -0.15646851 -1.7584212 0.2668934 0.9006613 3.9457457 -6.5536 -4.301561 0.2215675 -3.1613417 -8.797124 -3.8847575 1.8326201 -1.3636479 6.4020367 0.29259378 0.2741034 3.6519291 -3.1532154 4.2654724 2.5285985 4.7686515 -0.5039983 -0.9955399 -9.834191 -8.322559 0.16000967 -3.8295527 2.0429878 -4.5759373 -0.48343694 -1.5992835 4.2951007 -4.7528644 -5.621454 5.256283 0.82684845 -2.842295 4.0005465 -0.5945934 7.070659 5.0315127 -2.9007344 0.34928924 2.7085104 -5.6557593 0.95336616 -6.11101 2.0473444 -2.6087675 -2.2533433 4.335308 -2.5479558 5.4622717 -1.6599643 -0.009766459 -3.9356573 -5.2068925 8.626895 9.177793 -0.33456388 -0.6123004 1.6030025 -0.11103541 -8.152297 -12.139166 -2.5729053 -0.42909086 1.9324217 3.161141 -6.6768064 -12.083303 -0.2006945 10.306067 4.9876385 4.3485126 0.36421287 14.296305 0.0556902 -5.336748 -14.216684 1.8479977 -2.7408228 1.7941674 7.026819	2,22,25-trideoxyecdysone is a 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta and 14alpha positions. It is a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It derives from a hydride of a 5beta-cholestane.
51042409	4.103832 5.491386 0.62617844 -5.1555185 -3.023698 -6.4975796 -5.0078974 5.0632076 -4.836821 8.364712 9.390643 -6.072239 3.0489864 5.586134 3.181042 -5.343728 9.070334 4.1492558 -13.361329 2.6156957 -4.792033 -6.7758074 -1.5885377 -10.328103 -5.989975 2.9310083 2.5788546 14.464625 -4.1672564 -6.8054795 -0.8868273 -2.3743293 1.5989968 6.1538515 9.776975 5.6624885 2.4283266 7.1927156 -1.758795 2.443778 -1.8413154 -2.9752767 4.49753 -4.779639 -6.241481 -0.42193028 3.3007467 -0.6312236 -1.8948681 3.1086078 8.452165 2.22497 6.3819313 3.5041327 0.12814501 0.24296843 -3.2458482 -1.1333518 0.3095779 -2.9629357 2.9432204 -6.8497863 -1.5545801 10.893762 2.6792557 0.23763722 1.0310432 1.3699121 2.9693325 -4.3222847 -0.04152283 0.23705153 -6.764816 4.0610785 0.023204334 -0.8306608 -4.4966035 10.59067 4.599719 5.3806953 -2.0455294 -0.19295077 2.6022203 7.6491456 -0.27261752 -2.7120879 1.9242673 -2.8530324 12.356282 -5.29214 2.9699764 -1.3794614 4.749639 -1.0911229 -0.91295207 0.80934805 0.7292279 1.9573832 -2.1264882 3.7010496 2.3522608 -1.3497903 -5.4929333 -0.83314556 -1.0840522 6.8202844 -0.68687356 -0.78242415 4.746483 6.65532 -5.5448947 1.0382063 -7.4604273 -6.1995544 3.194642 -2.7368054 -1.7335291 3.4652412 5.656926 11.306821 8.401019 0.8638287 -2.5779266 -0.94879997 8.380909 -16.538034 8.178634 9.267599 -1.9584681 8.635586 8.114402 -4.6118627 -7.614937 3.3451617 10.219075 0.24501966 1.9774987 -0.15718582 8.426529 5.424669 -6.1135054 1.7876484 2.3801723 5.9483724 11.664988 -14.595947 -7.0612006 7.8904448 -9.222332 -0.61158 4.2017994 -5.967995 -12.172901 5.8620963 -1.9873544 0.4551423 1.9404635 6.1544647 11.390766 -5.4390635 -6.891931 4.2821064 -4.411722 -6.536215 4.2970138 2.043126 10.931483 11.508815 -5.571139 -0.31907994 2.1480074 8.9054165 1.7396289 1.9493927 -1.0361408 -2.697285 10.329157 3.6853938 -9.552871 -2.3269553 5.0455594 -0.16969554 -9.290746 -1.6726916 4.9698515 3.214346 -7.272935 1.6477966 1.2574368 4.253082 5.916615 7.7389374 0.17717458 -3.2443364 2.945515 4.134319 7.0811186 1.3692485 4.1751614 3.453231 -0.43839815 -3.8802524 3.3823433 4.1923366 1.272057 -3.5686834 1.9522238 -5.794166 4.983261 -0.15629588 -0.6768473 5.5241394 4.454762 -6.9528995 4.307908 -0.43787986 -3.230732 -0.88429254 5.011006 -2.517271 1.5199989 -1.3867712 -6.9289255 0.68283445 -13.4674835 -0.68453646 -2.2474115 -0.2934456 -0.374659 3.5682049 3.7811475 7.389838 2.6992102 -2.3272214 -1.6776421 -1.3939233 4.108982 -1.0677681 -4.512501 -6.9611845 -3.3361993 -4.445268 -2.6391656 -2.180742 -0.14383735 3.9478314 0.7285549 -0.90293074 -6.528262 4.0405807 5.1029024 5.9453716 1.7871547 2.1306636 -1.1814687 -1.0418907 7.587726 -6.2678986 -5.845756 -5.3195877 -1.3132131 -4.0760937 -5.5790496 -1.2709347 -1.5496644 -1.5432596 3.9039598 -3.402539 6.679503 0.49724966 -2.2090385 -4.5078793 1.1906283 7.1027246 5.5769176 5.6340756 -1.787523 4.512896 3.2132273 -4.8291345 -12.060061 -1.7738506 -7.5224833 3.3999596 6.688166 0.103680834 -0.9776993 -1.734345 10.047269 8.159339 5.9546013 2.3100991 9.57464 -0.07831316 1.4971936 -8.204526 5.164494 2.2799096 4.7239547 5.96914	Seco-plakortolide O is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradeca-11,13-dien-1-yl group at position 5 and a methyl group at position 5 (the 4R,5R stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol.
70680297	-7.523183 13.7335615 8.32449 -2.2245467 1.21892 -41.717377 5.4105544 -0.76681346 24.774569 10.37425 0.17247051 -10.296276 -19.34135 10.608587 10.6382065 -6.7009926 11.119918 -19.814547 -48.71607 23.782612 -12.23185 -32.56389 -24.549067 -11.149955 -17.484615 3.8942218 7.1814876 13.406822 2.8832412 -13.55743 5.681024 -5.0525618 6.4454517 18.89872 34.310787 1.3111279 -11.506111 22.082756 6.228059 0.93855286 -21.986998 9.755521 -3.7082753 2.337598 -7.030989 -0.17579773 -2.042584 16.221481 -2.863613 44.765976 15.954764 -6.8890867 22.1409 5.1875906 32.895016 -0.63892484 -7.8940887 21.773243 -7.9697976 -5.9254208 10.412751 -15.223328 3.6234844 11.200453 -14.344326 1.0440624 10.97219 7.937023 -1.1631517 -15.024091 1.9934378 9.973494 -24.04092 8.308701 -1.218164 -14.481352 -37.43713 22.597301 -0.80849373 4.9767303 -21.629183 -15.743416 -12.763576 6.804712 13.064553 -6.0290756 18.988935 6.140441 18.255632 -6.415596 -3.080436 0.7684877 -0.6388569 9.880016 -4.910014 -9.986414 18.95593 5.8083444 -0.47968817 -7.792314 21.299791 -1.5920149 -29.857887 -1.7523382 18.044323 7.7680798 -4.492283 2.4159982 3.8144083 12.518717 -16.552467 12.898466 6.6916785 -3.7913606 30.729055 -20.60331 -8.805723 12.497875 21.247864 18.15145 19.20802 7.5652704 -23.609066 -7.7899733 15.946191 -40.80032 35.7875 17.916903 -25.524109 18.036232 0.7966704 10.774082 -28.575788 37.338593 44.14576 8.783905 9.727503 -7.6694183 36.185104 29.35823 -17.319883 -1.1230011 7.609416 11.078517 47.313778 -18.812372 -15.935451 35.706528 -27.210272 4.1611094 17.34167 9.080025 -21.231087 9.560367 1.3693993 10.737673 39.444687 22.192413 43.451237 -9.118181 -40.651634 1.1102258 -20.31572 -1.8638669 13.024923 -6.285118 58.41176 17.297813 -25.489902 0.3519817 16.751493 23.947874 18.592548 -4.3336506 -7.26461 -0.23356242 30.434813 29.527615 -7.564702 -6.031486 -21.877636 4.904388 -20.65539 1.5335162 2.3243053 -7.146764 5.085766 -16.57293 8.320948 -1.1688495 14.968832 11.098106 5.8671627 13.966173 1.4986095 15.442863 4.5850606 2.442183 5.0444884 5.5698466 0.78339803 -4.3122206 11.452385 29.21009 10.50761 -2.372967 -3.322515 1.553128 -0.9263079 16.774334 4.0018506 -5.9012885 -15.04629 -8.179359 -10.39269 18.471056 -5.947254 -0.35819253 10.900189 -11.648502 -4.387106 0.6318212 -3.3775759 20.959946 -9.597998 -19.33351 -20.285093 8.479167 7.9936028 12.502262 -1.0308934 5.3833685 4.085392 2.1976285 -4.251823 3.8404934 21.519716 -2.3426714 -30.25878 -13.237384 -5.3696694 -1.1214991 -0.07474077 -7.1034255 17.134846 4.7759457 3.8879247 -14.779975 -6.6744537 -3.697881 8.036311 7.3498106 -13.154666 11.700001 12.450922 16.6774 0.83338815 -30.724178 -12.954346 7.3727093 -13.717609 -15.202342 5.140035 -3.7497702 4.329341 -8.704528 14.551867 13.803897 23.132317 -6.1561003 2.562567 1.026147 3.908732 3.335702 32.28037 29.139603 -4.446677 -14.374502 16.25498 14.680813 -0.7821049 -4.4845805 6.119654 1.2568009 21.521975 -19.707518 -11.7966385 -6.9823713 26.057726 6.9582834 13.689556 -13.762057 37.06226 -3.9976678 9.512227 -33.77841 -6.047066 -7.259332 18.782822 8.726561	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino pentasaccharide comprising three N-acetyl-beta-D-glucosamine residues, connected via beta-D-galactose residues in (1->3), (1->4), (1->3) and (1->3) linkages respectively. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
5288705	4.897582 13.965496 -0.55368996 -2.8634768 4.6077604 -15.410485 -5.620634 7.8876534 5.180887 7.08986 4.8444524 -11.850907 -4.0291967 9.663309 2.8935866 -2.972125 4.1202316 0.17955495 -19.114397 8.265201 -8.904987 -8.263021 -13.213622 -5.7377515 -9.978155 4.4034367 -2.6889412 8.608147 -0.32280493 -9.775562 2.7932723 2.8513434 2.6576598 7.4242144 14.405735 -0.46855533 -2.3635378 9.862432 1.7373873 -2.6688912 -8.388906 2.0456035 -0.23091385 -0.9269601 -10.378906 0.46534693 3.1318922 1.1162555 -0.20923686 5.79043 8.867447 -1.9965094 7.1272297 5.5800943 7.8888907 -1.9082384 0.23930117 -1.688221 -5.707387 -6.7151265 2.2932482 -7.5422173 4.585449 8.670466 -5.780635 -0.6162023 1.0213903 3.0145981 2.0599792 -0.8170351 -0.29754424 4.379271 -11.446723 0.7500545 -0.56644285 -1.7691357 -11.608712 10.153816 4.410364 4.6307645 -3.1516826 -7.1074705 0.16631159 8.188027 1.0854663 0.9807527 10.121206 3.4408543 11.444246 -10.24964 -2.595458 -2.630534 2.2157063 0.21344732 -5.315635 0.44990462 5.9783607 -2.29354 1.2199575 -0.33339024 5.361133 -2.1407497 -11.451453 -0.6166884 3.8054285 0.008438706 2.5494397 -2.7191007 2.0846002 12.9577 -8.360609 1.3140949 -4.85947 -3.593989 11.23875 -3.7201912 0.94708604 2.027215 10.192153 9.08775 12.676883 -2.3795767 -16.797495 -0.15842628 10.559678 -15.884384 21.486324 8.785469 -2.5378067 12.474298 6.1231236 1.0928926 -12.368769 12.52424 20.918509 0.77561927 7.1477594 -0.68273693 14.498243 11.277146 -1.8196532 -1.426965 4.219487 8.305184 16.254068 -8.962157 -6.3174458 18.480734 -15.5844 3.026076 10.217185 0.4299741 -14.442828 0.1321547 -4.454484 2.1225555 14.5957575 11.854615 15.672407 -8.882272 -8.850552 -0.9355361 -16.968714 -4.876624 2.026888 -8.924878 23.07964 7.3870525 -4.296373 -0.37306815 3.283925 2.1395006 10.6388035 -4.052425 1.5531478 -2.3941417 8.976224 4.2099204 0.37452048 0.7359185 -1.5430318 0.93859315 -3.3635535 -4.63735 11.381855 -1.3824655 0.32332462 -3.1192172 0.81511056 -2.5410733 15.346266 5.434812 2.1452942 -1.9979843 -4.475165 2.68299 -0.8172123 -1.304566 -1.0780354 -1.0478964 -0.22856748 -5.601642 8.099372 10.104228 5.153666 1.7718498 1.4359031 -4.645122 5.3139534 8.492464 2.9194925 3.0104847 0.951409 4.664187 1.0052916 9.284086 -0.20336428 2.469642 3.7094014 -3.9692898 0.79873025 -12.147653 -5.6262097 2.7174895 -9.901283 -8.207289 -4.0350823 -3.5395722 0.37787038 -2.5590405 -0.0632249 4.966857 -1.2648764 -2.2498772 -1.2307892 3.8416922 10.70554 -0.4498779 -2.9429522 -3.945418 1.3087145 -7.776515 -4.985352 -0.47800004 4.169783 -0.34304273 1.9587141 -3.6136074 -1.4013537 -1.1708091 7.722873 5.528722 0.98507607 1.2502406 1.6702915 9.246789 2.7272599 -14.398011 -5.6360846 -5.6520095 -5.189073 -5.3394628 -1.6661522 3.0336423 1.6802506 -4.3351088 1.3753172 1.39292 3.925306 0.43417332 -2.5603573 5.56966 6.3769207 -1.0380373 13.801229 3.9039996 0.816533 -8.076967 -1.3089786 0.56601334 1.3109787 -6.000167 -1.7189921 -0.9269345 4.7345896 -8.934027 -0.5473404 -6.2226005 4.786743 -3.3587105 6.942085 -3.6881819 10.617418 -3.0447404 2.235508 -11.342232 -0.8844233 1.5579728 2.1286252 4.289855	(R)-lipoyl-AMP is a lipoyl-AMP in which the lipoyl moiety has (R)-configuration. It derives from a (R)-lipoic acid. It is a conjugate acid of a (R)-lipoyl-AMP(1-).
18293426	7.897146 23.095736 -3.3735611 -11.43235 1.7343793 -16.940718 -26.58542 10.097728 -12.537321 13.277594 15.958377 -12.140805 -3.6012154 21.412687 2.2297156 -5.6030693 14.903135 7.5467243 -20.33536 14.791768 -15.894103 -5.510278 -13.397054 -22.761929 -6.4564157 4.1251616 0.44717395 31.938517 -7.722536 -11.605069 -1.7175666 -8.205992 4.5860047 12.124517 14.974888 8.374245 6.0828543 15.853741 -8.163632 0.6508977 -11.042133 -0.47881192 15.316465 -3.280818 -12.634699 -7.6440005 16.126965 -11.165093 -4.9237194 6.7393837 20.822115 -0.87158984 15.115845 5.4320135 -4.5308514 -2.2261307 -4.466629 -7.271447 -13.854237 -2.8848891 5.92153 -8.90811 -7.8401318 18.205372 2.3717284 2.3363314 -1.2866963 2.3220825 6.375847 -5.298706 -0.73798156 6.672247 -6.2486477 0.83922374 -1.0411057 -2.8142202 -10.01786 29.77975 14.691493 14.091873 -5.7721395 -14.688646 7.1134696 7.6143823 0.88393104 -10.852627 4.004139 -4.4235077 30.095778 -18.528427 -3.1706228 -10.432703 3.2155962 -2.950833 -10.37358 3.5823312 -7.249615 -2.9717731 -12.588527 0.93734735 -0.35142672 -12.030622 -18.515543 -11.191947 8.939554 9.927875 -1.3092241 -14.906414 4.9311295 15.471022 -11.741269 -7.2973676 -14.225949 -6.8883576 23.073809 -12.643522 0.6374664 5.796287 12.004164 17.767298 12.639667 -0.6785547 -11.968392 -0.2689738 23.197174 -34.316166 21.2426 24.327711 -4.588051 11.607032 16.856829 -2.491437 -22.851591 11.984189 23.653017 6.9706016 4.6452527 -5.0996027 12.650136 14.742865 -1.9767863 1.1873256 3.7707796 16.082067 25.308834 -19.098467 -7.696281 19.262957 -19.492954 4.63397 18.2897 -10.58348 -25.105751 0.27280778 -8.741131 3.8689008 11.346451 10.087544 20.172201 -18.27811 -23.807957 0.50189996 -15.891125 -12.683574 10.47192 -11.285534 29.872538 14.645307 -12.212965 -0.004374251 -0.89569575 2.237417 14.573248 -2.8603191 4.3388586 -7.1681833 13.828947 7.061674 -16.622189 -2.4221153 16.914494 4.3559966 -17.652687 -1.0386571 15.332412 3.1213858 -10.965598 3.679341 0.71663713 8.893844 21.471743 4.987286 2.510017 -4.7164497 -12.923237 4.338586 10.602764 6.019979 3.820012 4.6941576 1.0494092 -15.924233 5.6642785 11.469604 10.630518 4.679273 4.7272906 -6.7278543 10.230098 10.230219 -1.5910976 9.658689 5.2399035 -7.807086 12.62269 -1.2862474 -5.198112 -11.314964 -3.8940492 -9.998192 9.723142 -14.666752 -17.781084 -3.930441 -24.34494 -1.7965486 4.971554 -6.1199512 -4.503519 -4.4024787 4.227009 11.590109 7.823468 -6.07928 -1.511157 2.5867548 6.6082516 0.47662136 -5.5825305 -6.848711 0.005806096 -18.497751 -15.1307335 0.60868573 -1.1256998 -8.258305 7.4215107 2.240602 -15.944652 6.2638545 16.8144 13.468176 10.314312 0.37322927 -4.316922 1.5262327 22.715443 -18.589233 -8.619897 -20.951525 -3.5574439 -11.289004 -15.975374 6.461795 -14.641801 -6.537522 -6.068511 -4.4492855 9.252763 8.780092 -4.6275854 -0.21669276 4.5101895 16.022486 28.64448 -0.7108083 3.842102 2.052722 -6.664505 -6.5825877 -24.906229 -12.211177 -14.220239 13.725043 13.055888 -8.716305 4.084282 -8.301754 16.789558 3.5915284 7.414341 -0.17898315 27.835526 -5.935869 9.541126 -18.584442 5.2250896 -2.054489 0.3921492 16.927485	(1R,2R,5S)-AH23848 hemicalcium salt is an organic calcium salt that is the hemicalcium salt of (1R,2R,5S)-AH23848. It contains a (1R,2R,5S)-AH23848(1-). It is an enantiomer of a (1S,2S,5R)-AH23848 hemicalcium salt.
17819	0.18579607 2.2272627 -1.9643615 -1.6140325 1.2446604 -3.0102675 -3.1072347 1.680188 -0.96190023 1.1747442 2.8838532 -4.301224 1.0389694 4.603168 2.326114 -0.7439402 2.057016 -0.5702578 -5.759663 1.6683161 -1.1454666 -2.5732102 0.15450378 -2.300843 1.1431648 0.20431018 -0.7541837 2.9927702 -1.1047494 -2.506497 0.077028796 -0.19512665 1.7359321 2.5587819 0.068262056 2.4792805 -0.039345674 1.3589041 0.2856659 -0.6025723 -0.9475 1.4955881 1.2489665 -2.7893875 -0.8009924 -0.2479392 3.3849816 -1.4229413 0.8102724 2.6087685 2.0688698 -0.3896436 0.76567143 1.3222439 -1.4828045 0.11757961 -1.8267674 -2.8914459 -1.5977719 -0.7827104 -0.9877144 -0.48234802 0.10425348 -0.47738087 -1.4868467 -0.20478532 -0.12579504 1.7600852 -1.7959092 1.8460864 1.5956347 0.68203765 -0.96064514 -0.55374926 -0.96646166 -1.187169 -2.373445 2.797635 4.0931296 3.3174462 1.3110905 -1.8225453 0.18774128 0.5377494 -0.6094571 -0.525655 0.47005066 -0.75941277 3.1116288 -1.8897618 -1.1832058 -2.3903337 -0.384787 0.21948482 0.46241516 0.9704692 0.60351366 0.5001248 -3.0412068 0.096692 -0.86616415 -3.354513 -2.9105203 -0.16396098 2.2923675 0.29111832 0.51000535 -2.5373363 1.5472754 -0.49241704 -2.3047607 -1.0105869 -1.2427713 -1.2100409 3.9999442 -1.5988977 2.575725 -0.18048263 0.39273888 2.7392423 1.162001 -0.45958644 -2.7068121 -1.3326799 3.078456 -2.7858388 2.3101556 2.0740278 -0.5318419 1.1052102 2.0076811 0.8630299 -3.1901226 -0.039339896 3.2367117 1.6080968 -0.44549137 -0.7146336 1.8949069 3.0876837 -0.5074148 -1.044494 -1.2265042 1.2407352 4.9070845 -2.9650126 -0.9082827 1.4511034 -3.237934 0.52020204 3.9118826 -1.64265 -5.9700174 0.5516105 -1.6773577 0.8993459 2.2775958 0.75158 -0.36902648 -3.674855 -0.19957578 -1.0726415 -1.8807662 -1.3513129 3.1751084 -1.5318553 4.4706 2.5496454 -0.5831927 -1.9232639 -0.4754578 -0.17697814 3.5872507 -0.6244706 1.4818778 -1.1711414 2.351887 0.7095424 -1.0822072 0.78758216 2.79951 -0.58861315 -2.5421202 -1.9308559 2.2205396 0.11584247 -2.9026256 0.60959554 -0.20600764 1.1595694 3.3795338 -0.5954729 -0.49548176 -0.49625754 -3.3016758 -0.6295574 0.23269078 -1.4236226 -0.44222736 -1.3385843 0.35091197 -4.115278 0.81994796 0.73588705 -0.005466774 0.06925093 0.097225524 -1.8228427 3.3646557 1.3646578 -0.90165454 3.863786 0.385987 1.5665274 1.3273914 0.62787 -0.45056093 2.760996 -0.4182232 -2.3975646 0.6646467 -4.6316214 -3.397768 -0.629901 -3.3877237 -0.5830513 2.8208559 -1.8460871 0.12726077 -2.4839194 2.0178518 5.4496126 0.31773403 -1.2199439 -1.732589 0.4763286 -0.6793064 0.43892777 1.4095793 -1.0421708 0.6725582 -2.0797162 -1.2874944 0.88420844 -0.5718599 -1.8491509 1.4382762 -0.14765203 -1.0029662 1.3860713 0.17751451 2.965734 1.1101847 0.2595733 -1.2637229 0.5368898 0.9730371 -2.1006718 0.08589008 -3.3183491 0.09915647 -1.2398609 -2.4120545 2.2696867 -2.9283247 -0.35256237 -0.19486943 0.7159484 -0.70876884 2.6078289 0.7953643 0.013667453 0.35273904 3.021835 3.5255346 -2.64993 2.431794 2.2263258 0.64769894 -0.13637942 -2.387893 -3.4357083 -1.2666107 2.9772196 1.7501537 -2.2888253 1.9371483 0.31257677 1.9320393 -0.55194217 0.7372884 0.17971927 2.5612733 -1.5608313 0.0484839 -2.9197273 1.0021544 0.00446254 -0.7846923 0.89188933	4-hydroxy-6-methylaniline is a substituted aniline in which the aniline ring carries 4-hydroxy and 6-methyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a member of phenols and a substituted aniline.
6419705	0.8304546 1.8683926 0.8962487 -3.2431881 -5.5492115 -4.850219 1.0429089 1.0383993 -1.6041496 0.85713065 2.477346 -3.2661104 0.7842066 -1.8461958 -2.0260124 -2.6145096 -1.8443537 -1.0895684 -3.0076141 1.462554 -5.145775 -4.0951056 -1.9300445 -3.7545776 -3.0969598 0.5438335 1.8580993 2.9531348 -1.2750129 -3.914942 -1.7604616 -4.193633 -0.18530257 3.233361 3.040271 2.0031893 -0.4935514 1.5342175 0.03462371 6.342212 -2.0965834 -0.137571 0.20071758 -0.89842504 -2.9041843 0.83628625 1.1966066 0.43870002 -2.0883937 1.2318017 5.591438 0.49129787 0.7694481 2.8069906 3.065997 1.3029935 2.3548274 -1.0310931 -1.1794494 -0.59541184 -0.058181882 -1.7776477 0.88561577 2.2162628 -2.907332 2.6730618 3.6181102 1.2282634 1.5942022 -0.87774795 1.3362305 4.9777374 -4.9155283 -2.5986023 -3.0797815 -1.9917979 -3.7567546 -0.5480984 -0.26734057 3.3909202 -2.6257892 -2.8996084 -1.6467268 2.0257983 2.1949816 -2.9802737 -1.4604311 2.5796666 1.3260572 1.2671907 -1.3384804 -0.4647181 -1.290148 2.3914776 -2.5201066 3.318577 1.8785591 -0.43600705 -3.3293023 -0.64008284 2.2279677 -1.6952449 -1.8465958 -2.1946406 -1.4642458 -2.120112 -2.351838 -1.4465406 -1.1972381 2.1317225 -0.39749408 -3.0706875 -2.9221768 0.6968594 1.7013974 0.37197238 2.2412164 1.0679823 1.6858394 1.684723 1.3263313 -1.49079 -1.7003433 -0.95244384 -0.27579948 -2.6351414 4.825502 4.9750795 0.40877968 -0.3117857 4.20259 -0.78512055 -4.80343 1.809001 2.2469437 1.0176426 0.22232392 -0.15985185 6.0731087 -0.4686067 -0.8256662 -0.5235111 -1.4230341 3.2861767 4.3069243 -4.7053876 -0.52440405 1.7234228 1.1374258 0.12331524 -1.0428509 -0.53731126 -4.127742 -0.35205328 1.9566599 -0.57226396 3.1720757 0.78257215 1.4589491 -1.0295055 -3.7404592 1.5073035 0.17219807 -3.5535815 -0.83591914 -4.8376617 4.123279 2.4864624 -3.2428007 0.88144946 -1.2012652 3.2739115 0.49075696 1.3598912 0.07546377 -2.1078196 2.7182856 4.0740843 -1.0120184 -5.6148047 3.5720475 -0.29566604 -2.8710372 1.8288848 0.3239112 -0.56854844 -3.604628 2.7717738 1.2051971 2.581526 3.770317 4.5492687 2.1740975 -1.6868886 -1.7071078 -0.6929134 2.9797962 1.6346104 0.068489105 -1.2279881 -3.4609697 0.35087055 1.4681478 4.0014052 -1.3246546 -0.7964222 2.972991 0.6686636 2.6330073 2.2376816 0.5583266 -1.4504517 -0.53794134 0.59594274 2.896421 0.7077707 -3.1337101 -0.7112543 1.8108801 1.9932401 0.73833644 0.53620493 -3.017081 1.063101 -5.093919 0.19323128 0.15035258 1.1266725 -3.2250144 1.832361 0.91997004 3.5386884 -2.9842873 -1.2930833 2.8026218 -0.61762834 1.7949916 -1.5155522 -0.46082774 0.05929245 1.3788942 0.99869627 -0.7104528 -0.73609316 0.97943085 -2.4196055 -0.33069557 1.779775 -2.5259788 -0.88663363 3.33958 1.4760749 -0.62267655 2.0923834 -1.5205542 0.48195097 1.8924993 -0.72072554 1.3772981 -0.35211197 0.8582767 -2.0766878 -0.3987832 0.11188114 -0.8065872 1.8723739 0.47508502 0.58754975 2.5567784 -2.4337018 -0.54661036 -0.019923449 2.1514215 3.9045432 3.253275 -1.4317762 2.0557444 -0.07761973 -2.2664943 -1.1744223 -2.7171607 0.30009997 -1.539842 0.0759259 2.6380935 -0.53211755 -0.3196252 0.6308318 0.8960879 -0.09685217 6.689847 0.49708974 2.7340074 -4.38211 -1.3608415 -3.4157705 -1.8265241 -0.26164275 2.9036913 0.8415731	(2S)-2-isopropyl-3-oxosuccinate(2-) is a dicarboxylic acid dianion obtained by removal of a proton from both carboxy groups of (2S)-2-isopropyl-3-oxosuccinic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a succinate(2-). It is a conjugate base of a (2S)-2-isopropyl-3-oxosuccinic acid.
126559084	4.604965 9.296522 -1.4600767 -2.6811714 0.9202952 -7.3668966 -11.296655 4.0923033 2.3309693 7.3904653 6.4831758 -9.324131 -2.9520822 12.297762 2.1973403 -1.0573642 6.9953685 -0.68810236 -13.167076 7.411828 -8.439415 -3.8010035 -10.577161 -3.4975295 -7.6092257 0.46214128 -1.7891643 8.241819 0.99574816 -5.8482018 2.6146877 2.98637 2.0210066 7.1754804 9.586981 -1.5708833 1.7314854 5.7879 1.8670788 -5.039983 -4.778449 1.6435543 4.785971 -0.88825595 -3.6795044 -1.1109196 3.5088365 -1.7191906 -0.083410576 2.7604547 7.279013 -3.6841326 4.512738 1.1953274 1.1190699 2.5582817 -0.45343834 -1.5188527 -5.6972113 -4.184966 4.8363843 -3.726923 0.8216218 6.9250565 -4.328133 -2.673559 -0.7520776 4.047683 0.14850315 1.4583111 -3.5411851 2.025453 -5.99437 -1.0964534 -0.41521096 -1.0300351 -0.60472274 9.269491 5.2627273 4.4693785 -1.8680568 -4.3301253 2.332361 7.6399064 0.8490809 -4.8750567 5.9433017 0.011342358 9.7606945 -8.205467 0.21052761 -4.515654 0.046427816 -1.5103334 -3.4292939 2.789457 -2.0785372 -1.7797318 -4.17338 0.26467526 0.06544632 -3.945598 -7.5964227 1.0785344 6.707994 1.4684789 2.4139633 -2.0184855 -4.5021014 9.255386 -5.266611 0.6680809 1.527085 -3.4790616 11.96373 -6.562165 0.7127848 2.4120648 9.057893 6.2559752 5.6852107 -2.307994 -11.862168 -0.1111605 8.096157 -7.4224143 15.350618 4.696928 -2.050425 7.8409514 4.107301 2.5741038 -11.840212 7.570248 14.351625 3.0278156 4.4527264 0.9767689 7.3834515 8.108884 -0.24760842 -0.950168 3.8743434 6.169903 6.549976 -2.6015437 -7.5982 11.3981695 -8.457044 1.919259 5.423216 -0.66799235 -9.789311 0.30233675 -2.8364146 -0.10063167 9.315162 6.6411 6.1137013 -5.1198387 -3.5923913 -4.448163 -11.750383 -3.2033117 -2.7224116 -8.6591215 15.702748 3.3529751 -3.863957 -1.73181 -1.1085699 -3.8390405 8.6804085 -3.8245275 3.8627954 -2.420705 0.30897933 0.6672121 1.4301459 4.5097623 1.0823613 1.7848697 0.19583079 -2.2803066 9.304637 -2.7709198 -2.5835779 0.28368023 0.6749095 -0.79102004 12.618473 0.06410158 -1.4982082 -3.8943615 -1.922188 1.6771686 -1.2859832 -4.172265 1.2215055 2.6360574 7.4762354 -1.9899002 3.2034307 5.1478815 3.314797 5.085321 2.922253 -5.567639 6.030921 6.3876867 0.34734464 5.529298 1.2577953 6.695066 3.5777864 6.562056 1.9128945 1.7207611 -5.1009574 -2.626329 4.1993356 -16.814482 -4.3279138 -2.1961443 -4.9266677 -6.1581707 -0.8308355 -6.4720564 3.3956578 -1.3417323 -1.8412589 4.316581 1.8608159 -1.9229113 -0.25156298 4.4249244 4.6730742 2.3760667 1.6765606 -2.83825 -0.8934264 -8.488954 -6.403281 2.4951653 -2.8984983 -2.0346622 1.7694397 1.0186106 -5.1207504 -4.4831347 5.0534635 3.6576452 6.2980714 1.0557913 -0.1414201 6.0925064 2.6640663 -10.218609 -0.7403633 -4.1747932 -6.456066 -0.83803684 -5.395272 4.9157133 -5.438197 -4.156698 -1.1055539 -0.94576114 1.697513 2.8400996 0.53164023 3.2146163 0.28976253 1.3485188 13.491282 -3.803689 3.1797514 -4.018957 -4.078979 -2.3542843 -1.7235805 -4.9105086 -0.5750915 1.74835 1.4446626 -6.3209457 -4.5794544 -3.1309876 0.6806716 -2.4142787 0.8231806 -1.8426778 10.990187 -3.1298292 -0.1478914 -9.310128 1.5837377 0.96178985 -2.2322092 2.8145638	6-de(cyclopropylamino)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-cyclopropyl-3-fluoroazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It is a member of 2,6-diaminopurines and an abacavir.
355	-1.1037326 2.8393035 -1.1525434 -1.9714123 -0.31062806 -5.9158506 -2.0906339 2.3654478 -2.721289 1.785124 2.2427142 -3.520735 1.426999 1.4056851 1.6606885 -0.91452134 1.7008711 0.68907297 -5.032299 2.3860204 -1.864148 -2.9032948 0.3449384 -5.116272 0.84244525 -0.5860524 0.49165598 3.8447359 -1.9104013 -2.9611075 -1.624812 -1.6741072 2.1047153 2.5259862 -0.49997693 3.1326094 1.2482014 1.5878923 0.73375005 2.3936498 -1.9992971 2.4020216 1.0488741 -1.8977975 -1.7422996 -0.8151437 3.329258 -0.9276204 -1.6889205 2.6108594 4.0722017 1.0623993 1.0625055 2.0095286 -0.061123624 0.34395555 -2.370423 -2.8814 -1.0827216 0.14232202 -0.69078547 -1.0923309 -0.03234162 0.46930873 -2.4633305 1.6881255 0.6876098 0.16256972 -0.33410394 2.1119556 1.778974 2.4774675 -1.5458906 0.94979334 -1.6913111 -2.436815 -3.9042594 1.6750454 2.8383765 3.4971542 0.08215131 -3.2867222 -0.07268429 0.21034397 0.2805531 -2.2120252 -0.35462207 -0.30964363 2.766375 -0.25025246 -0.5197381 -2.9642115 -0.21160105 2.5440295 0.0770053 0.3571813 1.1703753 -1.6178808 -4.7830296 -1.2564799 -0.3219821 -2.1921816 -3.7894576 -2.476566 2.1529584 0.047151715 -1.6846712 -2.1237988 0.29503813 1.0349734 -0.57012963 -2.5331912 -2.645547 -1.0546803 3.041334 -1.9561119 3.284752 1.6737257 0.18846962 3.049145 -0.36807504 -0.8003165 -2.2085998 -1.8714314 2.9148092 -2.1634758 3.0280938 4.2286606 -0.6255065 0.9603743 2.6308186 1.2749877 -4.9641833 1.2417105 3.5922024 1.9502275 -1.8296247 -2.0080147 3.1305633 2.3417351 -0.89599425 -0.26545167 -0.67067593 2.6640632 5.8042526 -4.5807476 -1.2092918 1.1907839 -2.578875 1.6008159 3.9507437 -2.4657981 -5.4964027 1.0079919 0.010727391 0.6732297 3.6948962 0.08963859 1.06751 -3.5864964 -2.6109772 -0.3181224 -0.3389193 -1.8575965 2.0563755 -2.629123 6.9886904 2.7548978 -3.1236565 -2.4499965 -0.38011932 0.17869163 3.8537612 0.20839797 1.3149058 -1.4444904 3.4765368 1.3485124 -3.0599082 -0.74809766 4.530348 -1.6042217 -5.043547 -0.19888383 1.9026455 0.4607788 -4.462357 0.75595504 -0.7490992 0.5521023 4.752285 -0.46660447 1.1092272 -1.0326834 -3.6367521 -0.32667422 3.9449396 0.4964711 -0.24288471 -1.1809001 -1.9409231 -4.8170943 0.60593235 2.6780975 -0.17600253 -0.35992315 1.6765902 -0.41391155 4.148661 2.4147284 0.12497948 3.3087878 1.3014412 -0.48587325 3.8144102 0.7730017 -2.6007724 0.2113307 1.4457808 -1.7306882 1.0414418 -1.8811129 -4.5315704 -0.14111449 -4.477015 1.2092648 2.0945022 0.8438033 -0.5926127 -0.5782615 1.6754311 4.669739 -0.8464993 -1.2589781 -1.2626871 0.8376147 -1.2039354 -0.03357394 -0.9302297 -1.4063922 0.21110655 -0.81070685 -1.7198733 0.38299617 -0.5431412 -3.3354557 1.1617959 0.4091499 -2.7788317 1.0869062 2.4792047 3.2393599 0.11017441 0.50539804 -2.6517093 -0.20955098 1.9290351 -1.5563555 0.43902513 -2.9237902 -0.68561685 -3.128324 -2.4076238 0.5965514 -3.551637 -0.5045646 0.19386998 0.76133704 0.6793304 0.77053577 0.4308418 -0.08903438 0.8740629 4.8900714 4.2169986 -2.1219757 0.34144408 2.0782678 -0.58575624 0.59121376 -4.1215396 -2.65533 -0.45601067 2.0244958 0.8580814 -2.0039446 2.4950917 0.15708387 2.3650634 -0.020229518 2.7529182 -0.09279826 2.8626812 -1.5468172 0.23647954 -2.4695485 1.9229702 -0.998434 2.5665798 2.7515395	4-hydroxyphenylglyoxylic acid is a member of phenols. It derives from a glyoxylic acid. It is a conjugate acid of a 4-hydroxyphenylglyoxylate.
447966	-2.6975825 7.858418 -3.0219915 -2.9580653 2.6178937 -5.2082834 -9.990184 4.0631757 -4.1630354 2.8369172 4.5189147 -5.2743783 1.4646752 9.062685 4.9474206 -2.751157 1.7402006 2.801396 -8.9629135 3.7721238 -5.913166 0.6732462 -0.5529877 -5.701936 -1.409931 -0.937423 -3.3960428 5.2668357 -2.107044 -4.571895 -1.4908086 1.2954015 4.3152037 2.122792 -0.019162688 4.163779 4.239593 1.87351 1.3862088 -1.3191127 -1.6219598 2.5430272 1.189295 -3.5075362 -2.790923 -3.659405 9.201892 -4.6793833 -0.09639206 1.22366 6.323901 -1.0277115 4.5023394 4.2801595 -3.175271 -1.4178977 -3.0189457 -5.919065 -7.0764847 0.08941129 -1.3267673 0.24758628 -0.2829497 2.064649 -2.9131553 1.160404 -3.5262926 0.8661223 -3.2919917 4.2932734 -1.0157923 4.298268 -2.4985425 -1.727278 -1.8284434 1.080763 -5.4966393 6.3430877 6.679237 8.913187 3.7890463 -2.2296894 4.3524547 1.3454666 -4.886623 0.6432808 3.2690902 -4.264776 6.699119 -3.015008 -4.3892474 -8.575948 -0.65631366 -0.05709088 0.7409385 1.3436686 -2.4099479 0.4372836 -6.0682344 -0.29816929 -5.2640867 -4.409243 -4.7915177 -3.8726034 5.485055 0.28828862 1.4633052 -4.3483906 0.8394102 1.7099798 -1.6438637 -5.583628 -5.126144 -4.086056 7.8378735 -5.2924395 4.871541 2.0003178 3.2046335 5.9031677 2.6802263 -2.2302272 -8.682674 -0.77253383 11.36063 -6.015595 7.77683 3.9534972 2.2114334 0.855262 5.484001 0.5318603 -8.011367 0.82005996 9.230755 4.359068 -2.9845214 -8.363175 0.52167344 7.5824137 -2.11003 -0.49610686 -0.3253352 6.5399804 8.286784 -6.2716513 -1.8740323 0.5135769 -9.214629 2.2447047 11.705363 -4.906648 -15.137349 1.8085963 -1.6646922 -3.0063372 2.9935603 0.056573927 0.8786042 -10.620447 1.6677864 -0.07299621 -7.006565 -1.6096632 5.1288195 -4.391202 10.145766 2.3173914 -0.39470991 -3.3617947 -2.6212606 -5.865854 8.216013 -2.307412 5.169947 -5.1876106 1.4006345 -2.5535026 -3.032858 1.5542079 8.372438 -1.541691 -3.0842574 -3.3130178 6.9214215 -1.5363264 -8.486091 4.5854707 -3.5569487 -1.4165301 12.260034 -2.9886146 -2.4504569 -3.9886222 -6.2477055 -4.177489 1.4838225 -2.8164678 -1.2948813 -2.2034473 4.997512 -10.980754 2.176941 3.3045661 -0.06741925 5.2772756 0.039126858 -2.7997334 9.602761 3.5213933 -0.060877457 11.15302 4.773931 6.1615925 6.8781323 3.8316474 -1.0763035 4.2662497 -3.0214589 -2.8108416 3.2459905 -15.111304 -6.2325516 -5.780587 -7.885357 0.9227453 9.371268 -6.1943707 3.8836102 -5.598507 -1.8153402 9.50548 4.623805 -3.937006 -1.4407849 1.4544598 -2.059756 0.8684007 4.433898 -0.08791864 0.894524 -8.957045 -6.474277 0.112503916 0.31562304 -3.6831026 6.323981 0.76744187 -4.857147 1.0451335 3.4966524 5.0408936 6.177391 -3.3442552 -4.3294773 1.0552877 4.7402945 -6.2074733 -0.015780695 -8.188773 -1.9454495 -2.283333 -8.746204 6.065174 -8.094968 -1.2540255 -4.6562247 0.9106734 0.6718223 5.9053855 2.2192523 -0.38280421 3.3475645 9.801183 12.696495 -6.506605 5.3674726 4.415573 -1.3755746 -1.7416964 -6.0204535 -9.572973 -4.36138 8.159525 3.5235438 -4.274912 4.5790815 -2.152532 3.752617 -3.570721 1.8695091 3.0796432 5.3221307 -3.814322 2.637608 -2.8968518 1.5658294 2.3572323 -0.23079643 3.2823272	LY 364947 is a member of the class of pyrazoles carrying pyridin-2-yl and quinolin-4-yl substituents at positions 3 and 4 respectively. It has a role as a TGFbeta receptor antagonist. It is a member of pyrazoles, a member of pyridines and a member of quinolines.
6047	-1.5660477 1.9715744 -1.4325069 -3.128664 0.57307506 -5.3941026 -1.5031972 2.216723 -1.8569906 0.7148901 4.075619 -5.815051 1.2768317 3.7057612 2.1057162 -0.24872188 1.0863671 0.2662719 -7.408416 3.3869174 -3.7772202 -4.1538515 -0.49970007 -4.4989157 0.9401362 0.46640474 0.14153022 3.4291515 -2.4576414 -2.3644886 -0.31834808 -1.3757648 2.697555 2.4844887 0.40626484 2.5892296 0.018742625 1.8952665 1.008776 1.6325032 -2.154076 0.47303778 -0.011402056 -2.9762144 -2.0242243 -0.5812135 3.1329386 -0.68269145 -0.621181 4.7423306 3.2133422 1.2708116 0.3045687 2.4031045 -0.0514739 0.93574923 -2.648528 -1.3130755 -1.0977968 -1.3296276 -2.401067 -2.4965277 1.2611933 2.6710148 -2.1128283 1.0141922 1.3455247 1.0594305 -1.1477907 2.9546533 2.0676322 1.2574922 -1.6467913 0.4314512 -2.1930609 -2.1319423 -2.601592 3.625287 2.748881 4.4456205 -0.9527942 -2.5376754 -0.048867375 0.5769514 1.3825889 -1.6677794 0.11592546 0.39133954 4.6157346 -1.1873082 -0.5387494 -2.7203836 -0.868324 1.1024748 0.57871497 1.2893523 0.78409374 -0.048692398 -4.65836 0.20026153 1.868547 -1.786685 -4.1191387 -2.2722821 2.1459339 -0.41631323 -0.5898136 -1.0217749 0.4826617 -0.84739757 -2.1846917 -2.5486877 -2.7271557 -0.3028019 2.8099241 -2.2763996 2.6826239 0.28753668 1.6122247 3.923165 0.9510788 0.30073786 -4.776919 -0.9728665 3.6593013 -3.1308753 3.0511897 4.9438014 -1.5815412 -0.386425 3.5167935 1.2431327 -4.459337 0.2874124 5.5084815 2.301533 -1.9342042 -1.7667764 5.2723055 1.517795 -1.688632 -0.1932584 0.20370716 3.1905599 7.226763 -5.980513 -1.8084897 1.5918487 -3.917705 1.6573855 4.816373 -2.2466493 -7.363028 1.5576456 -1.8280935 2.5043821 4.8552275 2.1335394 0.36634827 -3.1443717 -2.4816813 0.20375308 -0.75821745 -3.1533797 3.3989382 -3.3979988 8.336292 2.3233757 -1.0950828 -2.127147 -0.9261758 1.7000906 3.6372206 -0.88505554 0.4668533 -1.2978716 5.9604955 1.2139106 -4.576888 -1.7820883 4.0979757 -2.4093814 -6.206543 -1.206913 4.057713 0.796983 -3.2348225 0.61899525 0.6065466 1.7286502 4.712955 1.4718392 1.550742 -2.1797597 -3.8733654 1.0451423 1.7071433 0.13934872 -0.014772035 -2.289184 -1.6324478 -4.6457677 1.2383022 1.2066714 -0.45021707 -0.7869883 0.857943 -0.7664076 3.8126073 1.8505169 0.0035452545 3.2800572 0.08787226 0.036112994 2.4407644 0.6214727 -3.228153 1.7237673 1.7824868 -1.9588614 0.13371119 -2.680343 -3.5901017 1.1241456 -6.01916 -0.20567784 1.1020956 -0.4791015 -1.8309239 -0.69996893 1.7264678 5.600589 -0.6598191 -2.0276804 -1.4157205 0.73742044 -0.15758403 0.30969095 0.0003773719 -1.4554766 0.63849825 -2.0293944 -1.4017373 0.24991226 1.1211513 -2.5474167 0.004886767 -1.0054435 -2.0700963 1.461037 2.1365278 4.1806874 -0.20532611 1.6670331 -2.8084943 0.13147667 2.5801995 -4.610219 0.8365826 -1.6186563 -0.17746852 -3.8206458 -2.2705812 1.2597878 -2.5128846 0.0050308406 2.1597164 0.90617603 2.0066998 1.2068557 0.20942995 -0.6199559 0.46604136 5.506506 5.4512086 -1.7948685 1.469233 2.3717349 0.089848004 -0.7727765 -5.0458612 -3.94956 -1.9475632 3.1291094 4.883987 -3.314058 2.3044577 0.50039554 4.1574383 0.28937507 3.4646685 -0.7573176 3.638306 -1.6804229 -0.15799914 -3.2885137 1.8692378 -0.9938068 2.2212248 2.1696548	L-dopa is an optically active form of dopa having L-configuration. Used to treat the stiffness, tremors, spasms, and poor muscle control of Parkinson's disease It has a role as a prodrug, a hapten, a neurotoxin, an antiparkinson drug, a dopaminergic agent, an antidyskinesia agent, an allelochemical, a plant growth retardant, a human metabolite, a mouse metabolite and a plant metabolite. It is a dopa, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-dopa(1-). It is an enantiomer of a D-dopa. It is a tautomer of a L-dopa zwitterion.
71768173	3.6170177 3.980077 3.3671436 -11.698835 3.1932545 -6.6875525 -2.5926387 9.910887 -7.889311 5.115688 6.497534 -12.689816 0.43866363 -6.3701787 -3.8397527 -7.0799603 -4.3433294 9.090835 -11.543172 -2.0704467 -8.92569 -5.375995 -0.95942324 -21.64818 -2.808513 14.354828 1.1089299 12.154855 -8.627772 -6.94866 1.0057131 -8.238587 -0.08657551 8.274434 9.481182 8.21901 -9.400864 23.434187 -4.4249773 12.517423 -4.6158614 -15.900087 -0.049391504 -1.7014434 -15.092273 -0.15470079 -5.0877414 5.1704164 -1.4666251 9.857598 10.394481 5.620382 9.1475935 8.858951 7.268806 -12.136192 2.8088152 -2.7903953 1.9615552 -4.050422 -3.4163218 -16.062971 0.3586554 17.787317 10.791769 -0.12214452 -2.5153446 -1.9444404 4.386736 -4.356775 -0.49576274 -3.8922756 -5.401789 9.62243 -4.0009527 -0.32584447 0.26773584 8.206958 0.8691564 0.97017455 -10.690668 -4.486972 0.40423757 9.073083 3.5446496 0.37363943 5.073876 5.7109427 16.733685 -8.44039 3.6641653 11.796497 8.93358 -2.4843295 1.014093 -3.0803945 1.7431285 -0.5976967 7.7235622 13.393456 8.69094 7.9836507 -7.827687 -0.8741561 -14.75509 8.867094 3.8167398 3.3707771 7.509525 13.625845 -6.934186 11.588438 -11.435635 -2.1512003 3.128281 -2.6413662 -0.74136543 4.4392076 8.714177 15.671464 18.673918 6.4942436 -12.930426 -0.92806906 4.5745263 -21.392607 9.192686 15.110076 2.7471998 7.894498 17.534029 -12.972807 -4.765868 5.186953 9.414162 -3.6782665 9.041066 4.221257 20.652967 -2.939283 -11.665443 2.9562101 1.6365869 8.267303 17.054161 -22.376541 -8.949087 17.545614 -12.060215 2.5452414 6.570367 -0.50577956 -8.76498 3.6406531 -9.680586 7.093161 9.935473 15.822456 22.09004 0.80659497 -14.82082 3.4174666 -9.224878 -11.826511 11.904897 2.1868966 7.9480357 14.99876 -6.062466 12.135265 5.9803963 11.773218 -2.3905768 0.5486571 -3.605413 -1.946397 19.978573 6.9856315 -19.689745 -20.948841 2.4888854 1.912588 -6.919813 2.0706809 10.548601 7.040424 -2.9172883 1.232666 8.5209255 14.991458 4.6979704 19.561676 -6.316122 0.30720192 -3.3543353 3.3236501 0.094693094 11.649084 8.786551 2.0162768 -12.81986 -1.968263 6.10032 6.535008 2.8040342 -14.674778 1.5610802 0.9705376 -0.33017066 0.6144695 -6.931713 -1.540982 8.230907 -15.359826 0.80742836 -3.6046484 -13.240774 -2.377944 13.444332 -5.974063 -5.218872 8.299193 -8.300473 7.2467017 -28.320944 2.5721555 -6.7358074 0.27585122 -10.8017645 12.305401 -1.8810978 2.609894 -10.029238 -5.792161 0.14438125 0.5758003 17.92626 1.2798548 -5.37431 3.99571 -0.9883628 -6.9192033 4.3027115 -4.436209 5.7150173 6.1648684 4.964921 -3.88447 -6.2915306 11.492616 9.759514 -2.5097678 -2.3450706 3.969929 1.7843952 -4.5309567 8.945702 -13.37968 -11.707228 -7.7561855 1.5040773 -9.77095 0.53980315 -6.4205365 8.279915 -0.8131148 0.9189275 -11.896794 11.884218 -4.9543653 -10.256451 -5.2627425 3.5788748 4.995295 0.39687496 17.7301 -6.1465225 -7.9085 10.135321 -7.904605 -8.655184 -3.1714213 -5.40581 -6.8196464 13.374564 5.2616596 2.5222447 0.2616276 9.911735 9.210583 13.333921 4.297204 7.847781 1.4100903 5.4016514 -11.1586685 10.276005 -1.3211069 8.637208 8.672616	Omega-hydroxydotriacontanoate is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxydotriacontanoic acid, obtained by deprotonation of the carboxy group. It is an omega-hydroxy fatty acid anion, an ultra-long-chain fatty acid anion and an omega-hydroxy-ultra-long-chain fatty acid anion. It is a conjugate base of an omega-hydroxydotriacontanoic acid.
46937960	-1.5217724 3.4850774 -0.2264626 -5.43793 2.3749156 -8.495648 -2.571238 2.876455 -4.936583 2.0401857 4.6626077 -7.7103906 1.6385648 2.511527 1.3781092 -2.1035693 0.13043332 -1.0123585 -8.610165 4.6117945 -6.6846237 -4.9165926 -2.6667564 -8.256574 -0.6381031 2.8585048 1.6123923 5.4735365 -4.2196245 -5.849239 -1.1799829 -2.8006039 1.956808 5.236304 1.8190619 3.861735 -1.7893958 3.8806164 0.9799007 5.8324757 -1.9285368 -0.19247176 0.8859506 -0.62316847 -6.444654 -1.6678776 3.2842045 0.34256643 -2.2133822 5.3945336 5.148682 1.6895845 0.88771933 4.1015596 2.9202373 -0.9609462 0.5524194 -0.8432509 -1.5118817 -1.6123301 -3.3201983 -3.8952394 3.9262311 5.1777883 -4.1275654 2.9289677 1.2842147 1.4135787 -2.286425 2.42513 1.1687315 3.7931972 -4.085469 1.0994934 -3.2348707 -1.1675583 -4.046272 1.1061285 1.8257326 4.6907873 -4.4948664 -2.7249448 -0.8835357 3.1199903 2.3911119 -2.9845517 0.17352477 1.942303 4.9152074 -0.45837796 -0.8578688 -1.3889836 -0.69137526 3.1474595 -0.19536024 0.23087817 -0.09062879 -1.0666829 -5.2021036 1.6732582 1.0531367 1.5352776 -3.6003737 -3.065172 1.6765589 -1.2428838 -0.8198327 -0.46382898 0.062878326 3.8700197 -4.3301587 -4.531074 -5.788192 -0.14261928 1.7068753 -3.7063677 3.99885 2.512897 3.1296391 5.411518 1.0497053 1.0084276 -4.950592 -1.3140026 5.4927745 -5.5922556 6.8297563 8.040298 -1.0222075 0.74295455 7.7463255 1.6903709 -5.71389 4.658335 5.055553 0.41080666 -3.1513855 -1.7806149 8.042997 1.0198568 -1.1949422 -0.9765524 1.7562957 6.1037393 10.655212 -7.7474384 -1.5676042 3.8424525 -6.5424204 1.7263483 4.738477 -2.4285605 -7.1680107 2.453613 -2.2820568 0.54239666 4.2846007 3.0852165 4.0462914 -4.905302 -6.451363 0.37592006 -2.369836 -5.758452 3.7493615 -4.7473345 10.386227 4.4891815 -3.4353337 -1.2822223 -1.9137404 2.9794002 3.1725292 0.35577646 0.96762127 -3.649481 10.589892 4.24679 -8.725389 -7.592892 7.170058 -2.3957586 -5.729964 0.6875927 6.190631 3.1314611 -4.98182 -0.6729367 2.2740848 3.8275084 7.747589 3.0638275 1.3603022 -4.865694 -4.4910903 1.1109493 1.5402714 1.4833493 1.6755347 -2.98026 -3.5473595 -6.996757 1.4527302 3.069634 -0.704244 -1.573824 2.9884975 0.6106708 5.9891315 2.8461134 -0.40702528 3.3060088 1.3283485 -0.24307585 4.030459 3.2758331 -6.3760667 1.5575905 2.9046376 -1.8061776 -0.13330379 -1.315889 -5.3500557 1.4349146 -10.248624 1.1558409 0.48702472 0.012985788 -4.3016353 2.0121841 1.683174 6.2116175 -4.060356 -3.4412203 -0.1687659 1.8390957 1.7266814 0.13546863 0.54212457 0.041097954 2.6212943 -0.57155347 0.17690912 -1.0026695 1.015224 -4.2392387 1.6516901 -2.2583764 -4.5946326 2.5065343 4.455188 4.500622 -0.34606272 2.5536036 -3.8639545 0.061273526 6.6265497 -5.6006107 0.5049163 -2.3893085 1.0964369 -4.8466825 -4.617655 -0.23601392 -1.0968373 0.37385637 3.9893355 2.1999881 5.5297866 -0.05208406 -0.8224318 -0.98590696 2.8779979 7.3060985 8.704448 -2.9888582 0.83805555 2.1895182 -1.1867592 -2.2125468 -5.943969 -4.5628815 -2.7829297 5.212823 6.352719 -1.215505 3.0549202 0.9934115 4.924672 -0.26684803 8.15755 0.0018975213 5.2348547 -3.2776299 -0.73064417 -5.203979 1.9003502 0.054855376 3.5382073 2.3178105	Tyr-Met is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-methionine. It has a role as a mouse metabolite and a rat metabolite.
131708354	8.820961 19.761192 6.7224207 -10.619242 7.4868393 -24.77936 -4.642777 17.639486 2.909971 14.092891 17.802286 -17.345419 -1.5247902 6.7466373 4.610814 -12.316706 3.38351 0.036245838 -32.944454 11.239437 -24.10081 -19.378904 -17.979958 -20.207314 -17.604874 9.4097805 4.286889 20.190878 -10.34373 -16.932337 -0.58005345 -4.4312463 0.79054177 17.165018 20.977283 9.987875 1.5484723 22.51742 -1.6742402 7.9424977 -14.166348 -3.7748303 -3.975536 -8.879423 -20.707603 0.8078569 7.5945554 0.83966124 -3.448036 10.007638 24.250032 -0.040443197 14.943248 11.953737 19.616613 -8.165411 4.52069 -2.8379877 -8.919156 -12.848724 4.9643545 -16.091227 10.318607 17.497099 -0.7953725 0.1956154 8.016317 1.0371534 5.8849483 1.2063351 -0.17790075 6.4967356 -21.464014 8.859077 -3.0615575 2.322876 -18.369743 9.397738 6.3546042 6.636569 -11.224463 -10.713975 -1.7449955 9.996547 3.6412873 -3.5179443 14.437096 9.229179 20.38428 -9.639205 -3.4757807 1.729886 7.2424273 2.2914588 -7.568883 1.5756415 14.870107 -1.2370021 7.1421633 6.3178153 11.154508 10.500619 -11.639524 -1.7036705 -6.207052 -1.4707288 0.9264701 -1.2352436 8.061868 24.694532 -20.229761 -3.5586822 -14.8615055 -2.5199707 15.517137 -0.053743508 -2.5655754 1.5564135 16.073362 15.838094 23.034014 -1.4349955 -27.152185 -0.62154686 11.873027 -27.410036 30.739382 19.810513 -1.2600368 21.356127 17.604267 -2.805273 -19.061487 19.703325 25.38874 0.8312566 9.020203 1.0595399 30.963253 13.739899 -3.558209 -5.8866725 3.2424011 17.76682 29.718517 -27.268764 -5.5863853 29.025578 -23.866241 3.3911996 15.015663 1.1957576 -24.978142 3.1595118 -6.5825405 5.028338 19.470013 23.580976 26.318262 -10.067518 -16.021873 3.4703176 -21.942259 -14.19271 10.979779 -11.803041 28.290142 14.71886 -19.689175 1.2483774 8.255775 16.276499 9.764979 -6.181257 0.05837539 -7.854724 27.637257 12.0977125 -4.1666727 -12.310177 2.6487615 0.1294337 -8.135553 -2.5229666 14.171 2.1842127 -3.92321 -1.8256671 5.9499984 3.7706232 15.151267 18.062569 0.42540064 -3.5376775 -7.83901 4.214651 2.3870158 -1.0560966 -1.0149461 -1.0376079 -11.579942 -11.153739 12.291527 19.201874 2.8708093 1.3514627 3.522588 -2.7583663 13.779155 13.778964 0.7902416 1.5842692 1.1731033 0.77531856 -1.684531 10.368595 -6.510611 6.816435 15.721053 -1.282087 -3.9461985 -6.363447 -10.783785 8.570773 -23.035538 -9.723834 -5.901772 -0.089502156 -1.7051476 0.99648416 -1.3629714 13.64398 -7.693664 -8.602936 3.4362783 1.9272453 22.129374 -4.7617874 -2.6254601 -3.951732 6.836091 -0.35488993 0.7547028 -8.216175 14.394038 0.54469156 3.894046 -7.1033077 -5.2556925 0.66097337 15.651775 7.301467 5.8482814 0.8037285 -2.5645285 6.965423 6.653959 -20.89767 -6.7664332 -4.9595838 -0.028645515 -9.560143 -2.9663157 -5.003266 9.884666 -2.9477046 5.6955757 1.6121554 12.754325 -6.9300003 -1.5356243 3.9149318 14.644306 0.2851215 23.061369 7.2741523 -1.4130334 -14.054637 3.226011 1.6483613 0.019657686 -7.4458346 -10.255665 0.4773222 16.89805 -6.8993382 -0.13589188 -8.161113 9.484435 -3.274453 20.286879 2.441771 16.750488 -7.7033777 4.550685 -20.894342 -1.8672462 9.1849165 7.0482435 9.70429	3-methyldodecanoyl-CoA(4-) is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methyldodecanoyl-CoA; major species at pH 7.3. It is a medium-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-methyldodecanoyl-CoA.
45266657	1.6875429 8.224244 0.26682362 -1.6210828 2.345916 -13.413688 -3.3170068 5.857026 5.7485485 3.7871041 4.2687273 -8.534881 -4.02397 4.7981944 1.1998582 -4.742168 2.6661117 -2.8237257 -16.31672 5.9804783 -5.504086 -7.67622 -9.627506 -3.3357813 -6.091213 1.4236182 -1.3153777 3.8840697 -1.2676257 -6.9450345 0.37089965 -0.2353186 2.8959353 4.7054205 9.63851 0.6678333 -0.49423757 5.5985236 2.5026078 -0.52863574 -7.975383 2.8178217 -1.7608526 -2.1017487 -5.9447412 1.7965629 1.9491711 0.42220554 -1.9583291 4.392885 7.887737 -2.6623535 5.1158433 3.6280785 7.252619 -1.3760444 -1.9490038 -2.255187 -6.035937 -4.026076 3.0481844 -3.9274218 2.3043072 2.7030644 -4.0241795 2.2182064 3.074061 3.144029 -0.21275553 0.0006315112 2.1245422 2.6995296 -7.809114 1.0796815 -1.7726543 -0.56805384 -7.718144 4.87679 1.7367162 4.7967224 -3.149095 -6.156816 -2.6267498 2.6963873 0.71277875 -0.7763601 6.732917 3.6691823 4.1580625 -3.0003772 -3.2456112 -1.0938828 0.8339221 -0.08923441 -3.8214688 -0.7509397 5.9655952 -0.8666719 -0.029930098 -1.1046768 4.581788 1.1393063 -8.124049 -0.005947031 2.349766 -1.4181666 3.8579001 -1.2545959 1.8838621 4.9401093 -4.5960107 -0.17845877 -0.7482058 -0.8261851 11.024366 -2.3773272 0.38236207 -0.3304153 7.7468166 5.1101356 7.6318393 -2.3391666 -11.65908 0.24522643 3.8636374 -8.978043 12.304712 6.580878 -2.0407963 6.128317 3.8202002 1.9207253 -7.4695845 9.271944 13.7153015 2.557139 5.2667136 -0.49251047 9.770677 7.662978 1.5135348 -2.4430819 2.056623 3.874173 12.060338 -4.949515 -3.0428936 12.158944 -8.53278 1.1895102 8.3248005 1.460286 -10.186362 -1.5989432 -0.92210525 3.6076753 10.449779 6.7838817 7.9166503 -3.9740596 -7.0239453 -0.5309006 -7.98328 -2.7985795 3.417618 -7.3291464 16.95263 4.4115863 -6.559055 -2.1304092 2.4724517 2.9530032 7.9984374 -3.4301283 1.0982596 -1.735147 6.312936 3.3145616 3.9410396 0.29111448 -2.4125264 0.06806213 -3.784265 -3.977718 3.6238892 -2.800057 0.2771394 -3.6284878 1.437701 -1.8382088 7.6188483 2.5784097 0.9806316 1.6273783 -4.547206 3.270809 0.7876196 -2.576187 -1.9010773 -0.5331725 -2.969885 -4.9002695 3.2746534 7.3157086 2.780014 1.8319694 1.7089711 -1.5988139 5.1533318 6.166084 1.3387676 1.3986717 -2.649888 2.225311 -1.1919143 5.100369 0.9379959 3.3834703 3.5575025 -1.4168813 -1.626994 -7.974866 -3.9856007 2.8701465 -4.7069297 -5.5381794 -3.3897033 -4.257653 1.0868328 -1.8547624 -0.8050574 4.5896444 -0.65870225 1.1939477 -1.574847 1.3894718 8.4257765 -2.2302732 -1.5625072 -2.6661575 1.2777119 -2.9465718 -3.9318068 -0.40321144 4.4823174 -1.5132313 2.0511303 -1.7297053 -0.10918999 -1.7242358 5.080816 2.731854 0.5056865 1.7524812 1.7724464 7.4452553 -0.18001603 -10.321966 -2.4810293 -2.2683978 -1.8191193 -2.8974824 0.3936052 0.96176153 1.9502233 -2.2798362 1.9784698 4.0642204 2.404485 0.08938655 0.105022125 3.445471 5.900835 -0.96644425 9.762109 3.8294294 2.7388375 -5.509467 -0.0018039644 3.1433604 2.699022 -5.8596087 -2.2064972 -0.86972535 3.8399224 -6.80413 -0.5413175 -4.6242347 2.8680332 -2.3876605 4.713614 -1.6688688 6.9852886 -2.7040617 2.8561127 -6.370767 -1.92686 2.0335627 1.758832 4.1476593	5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It is the major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an AICA ribonucleotide.
25203829	0.14654301 1.5895323 1.2809178 -6.5985565 -2.3635294 -6.158591 -0.30853868 4.0427246 -2.0994034 1.5484394 3.5177274 -5.1772523 -0.0918217 2.355415 1.9836931 -3.5002778 1.3315951 0.051921897 -5.8742795 3.8290296 -5.002083 -7.3413396 -3.696951 -5.1581225 0.9036404 1.9744697 1.468313 3.4320788 -1.1878386 -2.8697693 -1.0998394 -3.3459995 2.4936035 0.4897499 -0.15295611 3.7453275 -0.08604163 2.4274817 0.7377292 4.9434004 -3.8344302 -2.503915 -0.8193523 -2.9049256 2.245768 2.5963416 4.567487 -2.562419 -3.2575052 3.0794387 6.3662033 1.247332 2.5741236 6.350816 1.5105393 1.8629162 0.039798655 -2.1036186 -1.8877699 0.037280634 0.48143134 -2.3066258 -1.7451215 -1.2291906 -1.9703522 3.5141249 2.7007565 0.20996311 -1.0164304 3.2641394 3.4642782 -0.455315 -4.645295 -2.637916 -4.8180633 -3.6288486 -2.300797 0.5216526 4.9275618 3.6258593 -2.600642 -3.5604327 -1.4971681 -1.2687082 3.8917077 -1.2100081 0.39304847 2.724449 2.7977762 0.9959514 -1.4614394 0.015834846 -1.5998785 1.132126 -0.9559105 3.1568995 3.0779564 0.03434013 -4.387159 1.226622 4.2655525 -4.209643 -5.238784 -3.601811 -1.086805 -2.3278897 -0.36126053 -0.90032804 1.7273577 1.3570049 -1.2251515 -0.79068905 -3.055533 1.6789684 3.5796618 -1.0499698 3.4824853 0.48106313 2.1426673 3.9009957 3.7815936 -3.0829322 -3.7402244 -0.93246746 2.4402351 -3.180726 3.2886846 4.2147217 -1.0355734 -0.50722694 5.3121524 0.18114805 -7.5338492 3.7258732 6.566448 4.783266 -0.097728424 -4.142157 7.085917 2.2360964 -1.8201778 -0.87474006 -3.089161 3.1062844 7.381965 -8.544063 0.04074891 2.7521467 -1.3041487 0.98049945 2.9689696 -1.3663481 -7.8304114 -0.98006946 -1.1184605 0.65997326 7.62803 0.8475594 -1.4313476 -1.3772485 -3.348709 1.3433126 -1.8472478 -3.2811353 4.745027 -6.2927856 6.997077 2.5560212 -1.856065 -0.27394426 0.11198124 1.7656097 5.5912833 -2.718699 0.9918413 -1.2516904 5.259421 2.168592 -2.6706963 -1.6106488 5.102934 -1.0425678 -4.1923203 -0.8851853 1.1157132 -1.9331934 -4.487053 6.020312 0.37743688 0.7605264 3.8578424 1.9364343 1.0803983 0.24326235 -6.2770367 -1.6903534 0.987149 -0.45192647 -0.4732708 -1.8870299 -3.7105985 -7.0224133 1.7465663 2.533558 -2.8580644 -2.0661635 0.9251983 0.66069245 2.4377081 3.1724374 -0.9783242 4.398913 2.082297 3.3162158 4.6757183 -1.9618171 -4.653829 1.4856701 1.3489262 0.5453419 2.7119546 0.20224985 -5.626287 2.8984926 -5.73476 -0.2834098 5.795522 -1.5331339 0.29873657 -3.1059127 1.8828044 5.9013586 -0.7563909 -2.2279902 0.8066262 -1.0739764 -0.2731517 -1.0426043 0.040073868 1.0023937 2.6650355 -2.5387006 -3.7559514 -0.9804104 4.196673 -2.509139 2.2564003 1.7627801 -3.13159 0.81234 1.587913 5.142041 2.3101504 0.9621711 -5.340891 -1.4644548 3.4205494 -4.56041 5.328785 -4.238697 -0.26743323 -5.8711457 2.2645261 -0.13945034 -2.9183884 1.597216 1.7820644 1.9027916 2.5946958 -0.03904292 2.453263 0.89267135 2.8192008 7.547035 6.471091 -2.7294211 1.8031366 0.8283073 -1.7583997 -0.023228317 -5.0767794 -1.9198409 -5.3693743 1.2694274 4.8719873 -2.6047251 3.3471572 1.6211075 3.022809 -0.16095059 6.1577845 -0.90571946 3.016712 -3.310748 1.3377748 -3.6097388 1.4648684 1.4941078 5.304701 2.9711995	(3,5-diiodo-4-oxidophenyl)pyruvate(2-) is the conjugate base of (3,5-diiodo-4-hydroxyphenyl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a (3,5-diiodo-4-hydroxyphenyl)pyruvic acid.
70678868	-6.6491055 13.785699 7.6246557 -1.5806618 1.0954947 -40.20491 5.0548177 -1.4705799 24.330166 9.222526 -0.8589282 -9.833601 -19.931372 13.2725315 10.751309 -5.454177 11.331159 -18.444376 -48.43097 22.878668 -12.055352 -31.311316 -22.805267 -9.795498 -17.855844 4.4683 5.3040557 12.715075 3.4308732 -12.52973 5.3585844 -4.0894885 5.8428397 17.98917 34.527092 0.13642508 -10.844268 20.887968 4.7606406 0.34346068 -22.047173 8.596902 -4.1249676 1.8846908 -6.1412005 -0.50810426 -2.1964333 14.639994 -1.9229002 43.15196 14.699845 -6.6017113 21.036463 3.0470548 31.736471 0.47531408 -8.286309 20.642937 -7.843488 -4.4339466 9.23478 -14.6778345 2.470867 11.1844425 -13.066187 0.23345709 9.6008 8.646891 -1.4394275 -15.450921 1.3780361 9.251207 -22.341736 8.802109 -0.26299262 -14.0366745 -35.570225 22.491047 -1.0527205 5.24291 -20.427996 -14.481801 -11.382967 6.415923 11.852048 -5.222173 18.15851 4.934658 16.458572 -6.744341 -3.1108599 -0.049084995 -1.0191398 7.7525005 -4.327938 -9.726674 17.402668 6.1352587 0.78219444 -7.871675 20.217218 -2.369252 -27.99586 -1.0726666 18.92291 8.467081 -3.3552914 2.386201 3.097672 10.713763 -15.728004 12.889459 7.604898 -3.9335515 29.624723 -19.89114 -8.217059 11.357222 20.785961 16.52595 18.68961 7.255621 -22.578138 -7.5991206 14.076596 -39.853912 33.93995 16.327251 -25.661171 16.640589 -0.027645286 8.989419 -26.427553 34.81895 42.938423 9.047665 9.941489 -7.455598 32.409294 28.360626 -16.94545 -0.79765964 7.2326107 9.163486 44.42794 -15.637906 -15.755953 33.304653 -26.300106 4.1077046 17.28705 8.739908 -19.759092 8.736036 0.26086694 10.690553 37.687122 20.246696 40.46884 -9.34596 -37.8742 2.2032304 -18.123274 -1.0421822 11.974851 -5.352359 56.5149 16.301888 -23.387909 -0.3963169 16.54483 23.488659 16.548552 -3.9298089 -6.8953266 0.6050007 26.56093 26.544357 -6.646749 -4.660989 -22.008738 4.619781 -20.056293 0.68043876 1.7543044 -7.872583 5.303395 -15.996403 7.510135 -1.6644866 13.563231 10.883195 5.468863 13.766563 2.1494741 14.323458 3.871396 1.972478 4.6653185 5.0335526 1.8416054 -3.2829463 11.214912 28.007782 10.4962 -1.7858926 -4.4519815 1.6903434 -0.84597063 16.139896 4.0593996 -5.665985 -15.2623625 -8.152087 -10.633332 17.326294 -4.268469 0.45817727 9.437687 -11.936216 -4.549184 -1.3191707 -1.6412674 19.549625 -8.657174 -19.427935 -19.665215 6.956956 8.992061 10.520372 -0.18269773 5.2509904 5.1626096 2.850993 -4.931424 3.0223067 21.33927 -2.066021 -28.674774 -12.850876 -6.401207 -2.0142903 -1.1562743 -5.503202 16.971687 5.1337457 3.837857 -14.360367 -5.6350217 -4.916365 7.4638505 6.8433366 -13.285784 12.220233 12.916809 16.838432 0.49751705 -29.577702 -12.660638 8.252195 -14.698463 -12.996903 4.7099113 -3.0023606 4.0312247 -7.938129 14.119365 11.951345 21.31051 -4.6029415 2.3987567 0.27201572 2.859049 2.3234107 30.829811 27.804115 -3.827149 -13.643512 14.997555 13.679927 -0.14959294 -5.542708 5.3376427 1.446439 20.011005 -18.410555 -12.104471 -8.047878 25.117262 7.018659 10.653305 -12.755215 35.316208 -3.852803 8.499886 -31.16002 -5.405192 -7.8044086 16.955606 7.738466	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino pentasaccharide comprising one fucose, two galactose and two glucosamine residues, one of which is at the reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
636468	1.2085575 2.116166 -1.9158745 -0.39106876 -2.0117817 -2.8426414 -1.0603431 0.41804618 0.73375374 1.0067716 0.49293336 -1.1154716 -0.46514955 1.9682093 -0.36027327 -0.70848763 2.6306508 0.47590333 -2.5704458 2.327998 -1.552674 -2.4335496 -2.2628832 -0.9881176 -1.5924537 0.14398214 0.09086889 3.3026013 -0.52675605 -0.8942522 0.4449451 -0.039312452 1.5978589 2.6390147 2.8467786 0.91099155 -0.04878393 0.7879955 -0.14724693 0.72850645 -2.093557 2.1251912 2.3580503 -0.29366642 -0.6148493 -1.3912106 0.9737827 -0.5314253 -1.1536 1.3640131 1.9732511 0.04865603 1.1028311 1.6548443 0.44238004 1.9809053 -0.6390028 0.31123304 -0.20984128 0.102687046 1.1099013 -1.3741839 -0.8399094 1.9441106 -1.85966 0.7293886 1.6533949 1.888613 1.2950265 0.17539987 0.2040948 0.7681876 -0.7330455 -1.0501162 1.1791171 -2.5043871 -1.6861249 3.5631618 1.726927 1.8704143 -1.3552492 -2.260927 0.68239784 1.8781707 2.0231462 -2.305175 -0.36103016 -0.74038154 3.1405234 -2.0241039 0.56837016 -0.31842795 -1.528769 1.5133535 -1.3689948 0.6679299 -0.089785814 -0.1307222 -0.71987295 -1.0360826 0.4989981 -3.2548027 -2.9955895 -0.75546384 1.8924831 0.73324674 -2.0814908 -1.7331557 -1.1778492 1.1750134 -1.1203634 -0.09230673 0.05479595 -0.24616691 2.2122893 -1.9395497 0.042899832 0.3319744 2.1372757 2.448008 0.66083026 0.25119358 -1.8297285 -1.577236 2.4546874 -3.2955031 3.9994721 1.7104925 -1.5585308 2.4841735 1.370276 1.1205435 -3.5658 1.8408755 5.243833 0.996652 1.9006184 1.6119045 3.1425586 2.687592 -0.589921 -0.8354864 -0.15107457 2.2914424 1.7444968 -1.9013324 -1.6914793 2.6074605 -1.3866421 0.0023067743 0.28357434 -0.5949121 -2.773323 0.6888196 0.5669802 -0.69661975 3.7820468 0.76118594 1.6772442 -1.9907913 -3.6007829 0.19061558 -2.0603702 -1.1542267 -0.91403776 -1.7726986 5.120372 1.90691 -1.6958482 -1.6331178 -0.2635682 1.0210903 2.061726 0.10627619 -1.596378 -0.5172824 1.0098398 2.4910994 -0.27798572 1.5108101 -0.050434366 0.16485883 -3.43486 0.007885516 1.0489835 -0.048678063 0.05332029 0.027908057 1.0497947 0.10432192 1.8928429 1.4165431 1.978674 -0.16467342 -1.0629411 0.7123554 2.5155628 0.009199977 0.21741877 0.5316945 -0.84057426 -0.96647936 0.9819959 3.614893 0.21547693 1.0442988 1.0416418 -0.5787311 0.52995676 1.5582008 0.9911705 -0.13080621 0.24178958 -1.3453745 1.7958963 0.96583873 -0.36902678 -2.2418172 -0.10350124 0.14379038 1.0676184 -1.7245479 -2.050612 1.2188439 -1.1039084 -1.7824652 -0.5126763 0.5428246 -1.0358646 0.24869953 0.38479435 -0.3455609 1.6607888 0.22186388 0.19429344 0.531198 1.0784783 0.3769595 -0.60597163 -1.8364396 -1.2858504 -3.019721 -3.0571692 0.66372675 -0.602715 -1.4196748 1.1048586 0.81693906 -1.6665484 -1.8529615 2.84881 1.4275194 -0.66291237 1.4454453 -0.2605133 1.7624557 2.7497694 -2.3086982 -0.18245193 -0.8336664 -1.8640819 -0.99317133 -1.147464 0.3546738 -2.8105638 -1.1724458 0.70574766 -0.3778103 1.9243238 1.0225447 -0.28144115 0.001540564 0.7516643 1.9646895 1.9504377 0.12443403 -0.19665417 -0.7907858 -1.4850707 -0.72681916 -3.852006 -0.7599705 0.63522947 1.3110808 0.9662572 -2.8559499 -2.4328868 -0.27930194 3.2689304 0.83616513 1.6759186 -2.1103694 3.7683454 -0.57158244 -0.56404614 -4.2375326 1.1061263 -2.510703 0.5865642 2.6386566	(S)-alpha-hydroxyglutaric acid-gamma-lactone is a butan-4-olide obtained by formal intramolecular condensation between the 2-hydroxy and 4-carboxy groups of (S)-2-hydroxyglutaric acid It is a butan-4-olide and a monocarboxylic acid. It derives from a (S)-2-hydroxyglutaric acid. It is a conjugate acid of a (S)-alpha-hydroxyglutarate-gamma-lactone.
72193633	-0.27135766 9.824023 -6.39824 -7.6464715 5.4445877 -16.107693 -14.19709 5.4916525 -12.207343 11.819887 14.891164 -19.160316 5.151805 1.0261445 4.817277 -6.1123514 5.443386 -1.0999086 -22.291607 8.11598 -7.6667404 -5.2759333 -3.3441627 -16.994022 -2.4963133 5.383515 3.6770856 16.442175 -9.433831 -10.114704 0.46078542 -3.1684506 2.9185724 10.999854 5.486375 3.5503879 -3.8427367 9.107294 2.897118 6.420324 -8.249958 0.4509235 -3.3364484 -4.859396 -7.2305217 -8.285418 3.71758 -6.342273 -4.016697 8.45221 9.354814 1.6198193 4.351096 5.8805575 3.7519662 -1.4894269 -6.389717 -2.806549 -4.666408 -5.7189646 -0.6776874 -4.0110836 1.521707 7.0699406 -0.0038358849 1.5153714 5.343218 4.656999 -1.16935 2.7767954 6.8442426 3.5231833 -10.984911 3.9062579 -4.64945 -6.272019 -11.227461 9.422432 10.582988 15.245581 -6.205413 -9.794871 -8.916334 9.094401 3.351552 -5.593805 -3.184352 -0.9052603 17.639833 -5.148546 -2.0231235 -0.8219266 -1.8590496 4.7839484 -1.4173081 -2.7435389 1.2319896 -5.409696 -3.5480807 5.203427 5.552307 -2.630343 -11.791935 -2.0230455 5.4589252 2.1691093 3.1150923 -7.3396497 3.2890544 7.5973625 -9.687063 0.9156982 -10.37669 -1.2591671 12.996793 -8.156511 4.5432754 2.4436617 1.7676239 12.599626 8.256972 -2.7005813 -6.591346 -1.7113599 8.891781 -15.849626 13.416433 14.108158 -0.53443253 7.8190455 13.103361 -3.6514313 -9.20548 7.980564 9.778877 -1.3969204 -2.4636006 -2.7172835 13.735607 7.934994 -3.4897137 -4.023278 3.5131645 7.799279 17.301716 -16.668402 -6.706651 11.623875 -16.423826 1.4046811 10.828283 -2.002487 -9.423498 3.8109298 -3.2299247 2.3681803 11.330078 7.057289 10.274918 -10.236007 -13.222776 -0.9046069 -3.5379725 -8.0051775 15.118904 -4.6982307 17.974352 11.628072 -8.0426 -5.5914674 -4.9181194 6.2940617 6.728749 0.19666195 3.210812 -5.9320006 12.123672 6.9448857 -14.766041 -10.497598 9.214592 -2.3874812 -12.708287 -5.7927036 9.621287 2.7298386 -8.0682955 -3.3414752 4.3862095 7.151245 13.947901 6.1703258 1.3675674 0.48834366 -12.040202 4.038382 9.500828 0.5943151 5.857322 -0.7718865 -3.2812996 -14.675531 3.8474762 8.8528805 -0.031714447 -5.608661 1.545853 1.8935168 9.196007 5.6239967 -4.7135777 8.398964 6.209114 -9.354306 7.2938657 4.4834056 -5.380366 -0.12712815 4.0339456 -2.5203876 4.194718 -6.4153132 -10.643362 2.849739 -16.41008 3.1746655 0.83175474 -5.490683 -7.006497 2.9140825 0.32389402 9.103124 -5.7313275 -4.73095 -2.5013962 5.9389896 3.3011537 -1.1252272 0.84641844 -3.7243805 3.6229854 -4.6422396 -2.669114 0.40898693 0.26541725 -3.2208893 5.594237 -2.3856428 -2.3056977 8.531338 10.015405 5.415008 0.44892976 6.5120234 -3.8661005 4.1229873 8.1489935 -13.403372 -1.6903 -8.388097 2.0971477 -12.033387 -6.956526 -2.207214 -3.732476 0.7155865 1.4619994 7.4331026 6.4980683 2.2038033 -7.288846 -4.1595316 5.7479706 10.063908 7.219943 -1.6842464 2.4050276 6.487916 4.8350606 0.31017208 -13.400997 -10.095436 -6.0410166 3.5231338 12.1714325 -5.1412144 5.638021 -1.3817102 7.4570036 -0.9818598 6.7951164 -1.9006479 8.44137 0.27572167 4.380878 -10.87506 7.034106 0.2223602 6.1033034 10.822535	Hordatine B is a member of the class of benzofurans that is a heterodimer of feruloylagmatine and para-coumarylagmatine where the former's hydroxy group has reacted across the latter's ethene double bond resulting in oxidative coupling to form a furan ring. It has a role as a metabolite. It is a member of guanidines, a member of benzofurans, a dicarboxylic acid diamide, a member of phenols and an aromatic ether. It derives from a feruloylagmatine and a p-coumaroylagmatine.
49792001	0.93018323 9.126844 5.5080953 -18.305471 -1.7838612 -17.877968 -6.3779902 13.212804 -7.547532 7.137734 10.090194 -14.217795 1.9873984 -4.337487 -2.655978 -13.051712 -2.3470714 1.4035051 -13.375961 5.9149446 -20.098177 -16.71293 -11.967608 -20.932602 -4.1508822 10.68353 9.70094 11.970692 -9.848766 -16.636126 -6.0915995 -14.73568 2.7428024 11.108187 5.7873755 8.864908 -0.008294538 14.478632 -0.5991825 20.13131 -9.026042 -6.691952 3.2606447 -4.222488 -13.957846 0.39742643 4.644633 0.83645916 -9.78436 11.493362 18.359486 3.7781582 9.415379 11.786453 10.365762 -2.6953049 5.386797 -5.2834907 -4.9210124 -0.5317935 -0.972478 -7.0003643 4.0191555 6.556954 -3.1259508 7.1650696 7.3391933 -0.9589726 7.0540805 0.42163897 4.1325107 9.923812 -12.300542 0.7732451 -13.201609 -4.4001546 -11.121596 2.6687405 1.9323972 11.730528 -10.819292 -14.747253 -2.8660512 3.3611934 6.4824767 -5.123 1.0306029 12.93595 10.488545 0.9127286 -2.6712282 2.308146 -1.1595302 6.165977 -4.110563 2.7079737 4.2212443 -3.0419302 -9.203514 1.9704483 3.7981296 1.0859592 -12.306135 -10.490032 -3.656092 -1.3068942 -1.9238709 -9.066263 1.9746115 11.870742 -10.723171 -7.4145308 -14.151266 2.976233 10.05397 -4.95161 7.243821 1.9256924 6.3273873 12.693581 14.168431 -4.0052395 -12.187515 -5.319783 8.126427 -17.091444 17.608822 21.97472 0.549912 4.6764846 19.961224 -0.4693917 -11.730479 10.330777 13.290087 2.6516988 -1.7404263 -5.0079384 25.12715 0.015374154 -3.5704942 -2.3475838 4.2582526 17.677227 20.291199 -22.215073 1.4375429 9.466452 -10.048001 4.496433 8.559433 -1.619564 -16.961536 -1.4568982 -1.9173509 0.35204718 18.330559 8.023763 14.235179 -6.7311215 -21.773907 4.4289017 -6.060588 -16.207684 10.164658 -16.982882 18.16082 9.48251 -14.79254 4.8738046 -0.609754 8.090944 5.1445885 1.5265301 1.9061413 -9.359608 19.260324 12.664207 -15.12051 -21.21803 18.979092 -1.4155012 -13.389256 5.7156525 9.83947 2.6606872 -9.383386 7.039238 4.2768598 12.403924 17.740984 16.041513 -0.29490668 -4.0209007 -13.672914 -0.274113 5.4554925 9.431949 1.4651101 -5.6396694 -15.985819 -9.642067 6.2531457 14.240476 -4.039221 -6.5466537 6.376259 5.6536913 10.047464 10.265469 -3.9899914 2.2905374 3.2059534 -4.928366 8.970618 2.7381077 -18.211279 -2.620027 6.864108 -0.22288129 3.3653457 1.651797 -16.13097 4.507048 -23.968477 0.3425714 4.8249936 3.60042 -11.753122 2.5161233 -0.5642794 10.307837 -11.643798 -10.214324 4.293592 1.4806602 12.533031 -1.8458438 0.7552801 4.0971313 9.621498 -2.0820246 -5.206595 -4.66684 7.829844 -9.570613 2.744295 2.5568733 -10.276058 5.909474 15.608284 8.966093 0.9389543 5.6474547 -9.096036 -1.8858421 16.494862 -12.715235 1.6216701 -10.530381 6.233406 -13.403805 -1.2314007 1.6742709 -1.5937912 3.909098 0.2162542 3.3472843 13.409779 -4.302211 -4.91019 2.2758691 12.338758 16.04498 21.368706 -2.0933115 3.8624337 -0.37795293 -5.7476954 -2.8024251 -13.289191 -5.2972136 -8.302195 2.3700557 17.736282 -2.1850255 4.2995815 -1.5638982 13.241041 -0.80796266 24.2902 3.526131 13.862315 -6.598973 0.052420355 -15.209422 2.4831672 0.20550093 12.931841 8.821136	Methanofuranate(4-) is tetraanion of methanofuran arising from deprotonation of all five carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a methanofuran.
72404	-5.1803303 11.604304 -0.6838267 -6.5583124 3.970107 -13.78539 -13.0555315 6.1028185 -7.6956186 7.640573 7.744947 -12.151584 -0.63037467 15.166144 5.4027987 -4.1031556 5.919682 2.734428 -15.920112 7.009768 -10.112744 -3.446286 -6.641221 -14.882295 -0.7234385 0.31322694 -0.737677 13.717638 -5.904972 -7.042161 -2.2757416 -4.599506 4.968731 2.1741314 2.1826806 7.2917805 4.9893837 3.6291986 -1.0238724 2.1413019 -7.754434 1.5416595 8.1233015 -5.109289 -8.436298 -5.986573 13.166316 -2.386105 -2.2115967 9.275159 11.535918 0.5615467 6.5337644 5.133516 -3.8833294 -4.109206 -5.664774 -7.339925 -8.571572 -0.19556028 -3.5237923 -2.6023798 -1.8336524 6.2035284 0.13891049 4.198054 -4.617853 -1.3448303 -1.7273262 2.7715917 -2.6142054 5.231402 -3.093776 3.1292956 -1.9739714 -3.7896636 -5.4449086 14.104472 6.4913254 8.83505 3.2998765 -7.3590746 4.7577443 0.3831254 -3.6152596 -0.6496771 10.071047 -3.2284887 15.639731 -6.6286297 -0.3773625 -9.715596 -0.09668434 -0.89876217 0.6986979 0.68731934 -0.70804524 2.667645 -12.696989 -0.16311067 -2.605781 -3.3276703 -12.863767 -4.588325 10.8821125 3.8543198 4.725903 -5.273266 3.276366 6.3135643 -4.893939 -7.3045554 -8.923883 -7.881573 14.44802 -10.803618 7.8190947 3.109608 3.6217911 10.395868 1.9762908 0.30198294 -15.303328 -1.6203846 14.575776 -15.230462 9.344753 13.445086 2.2349532 3.6197047 10.946435 2.5717006 -13.491977 7.22902 14.637674 6.589119 -1.225446 -8.982041 8.000211 8.663041 -6.7929554 2.2027457 4.643856 7.971027 22.350569 -11.86906 -4.3377028 8.179459 -14.99022 6.2907205 20.301954 -9.831951 -20.54873 1.660644 -4.9188137 1.0381311 10.723316 4.1542745 8.303282 -12.673686 -6.847802 -0.228125 -11.262491 -6.2514763 9.2823305 -5.1930885 26.37709 4.852872 -5.891923 -5.2474737 1.8332561 -0.56458473 14.835466 -2.6052725 4.8270454 -8.261743 9.729747 1.633599 -15.378523 -0.5432426 11.83566 -1.0084337 -10.923671 -2.5977206 9.369608 -1.3595456 -6.334792 4.192401 -4.251126 -1.0248896 15.79138 -3.754518 -0.9348939 -3.9653513 -8.026703 1.0431147 3.0627937 3.355912 0.6557063 -0.030197449 0.30647498 -17.921991 2.6519382 6.569596 2.528757 1.5169251 2.2976632 -4.1062617 9.901219 7.855298 -0.18290178 11.689005 4.576386 1.1396273 6.166516 3.5497642 -8.332051 5.0955625 -0.04517585 -8.216673 5.1556005 -19.010578 -11.884474 -1.7359085 -14.784552 -1.1518034 10.828578 -4.1553793 -1.1742303 -6.581403 0.9882441 12.752934 3.8464794 -1.0555111 -5.97991 -0.3839287 -0.79526913 1.1989721 0.54402745 0.40458232 -1.2070166 -11.409156 -6.7486887 0.81249046 2.1853201 -5.548019 5.1716866 -0.09837149 -9.357118 5.7104316 6.5002565 12.479464 4.5268555 -1.8173962 -6.6016626 0.19856761 6.9061885 -13.142426 -2.4858336 -11.009395 -4.00633 -6.146931 -10.931787 4.454751 -11.591155 -4.1700935 -1.5143507 2.93788 3.9147074 8.48712 2.5332263 -2.5878527 -1.2287 13.432646 22.568851 -3.642677 4.176352 7.919705 -0.116219245 1.051347 -12.881139 -15.760792 -11.395353 10.450429 10.9342575 -6.617901 6.460122 -1.3440504 12.55451 1.7095535 3.8642223 0.209232 17.508158 -2.6067526 4.884777 -10.184754 4.26764 -0.47690728 2.3795745 9.124033	(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one is a 1,3-diazepanone ring with two 4-(hydroxymethyl)benzyl groups as substituents at positions N-1 and N-4, two benzyl groups at C-4 and C-7, and two hydroxy groups at C-5 and C-6 respectively. It has a role as a metabolite and an anti-HIV agent. It is a diazepanone and a member of ureas.
9543063	-0.047109824 4.108452 0.314518 -3.6620762 -1.0321927 -6.502079 -3.8999698 2.159365 -2.9653656 3.3462963 5.6670723 -5.112614 2.5961123 3.9178004 2.792803 -1.7992193 3.301951 0.4796009 -7.646951 3.968937 -2.8093076 -4.691226 -0.7307872 -6.9941607 -1.2673851 0.29155284 2.9177804 6.8320336 -3.2452254 -3.6077466 -1.5918726 -1.831429 1.9309182 2.9410625 2.8098376 4.4924426 2.0512035 2.9350216 1.4967022 2.7759304 -2.1803596 0.5940685 0.88938147 -2.9115963 -1.298377 0.51059186 3.5894153 -1.4209428 -1.1796166 2.886088 4.9342194 0.8728094 0.91046864 2.4358575 -0.08004753 0.5896256 -3.0993707 -0.7015349 -0.54114586 -1.2030338 -1.3266422 -1.3855425 -0.2851678 2.1189375 -2.0116282 1.9502567 0.6553793 0.73226 0.35261357 0.1572818 3.378144 2.106792 -2.9129846 -0.15852988 -2.4611359 -2.944479 -5.183294 4.522729 4.0970254 4.62337 -0.2945012 -3.4351575 0.2524928 0.8297388 1.398893 -1.7288363 -2.181444 -0.58908683 4.4015403 -1.7806376 -0.42460567 -2.4620097 1.0281469 1.273909 0.20400682 -0.22921503 1.2904984 -1.0183376 -5.6502957 -0.18218303 2.1383185 -2.899702 -4.7330384 -2.12988 1.1775169 0.75780463 -0.9578879 -1.2810477 1.666849 0.61625576 -1.2052724 -1.8627278 -3.8379912 -3.5191653 3.500955 -2.3901079 0.99637836 2.8485332 1.0759745 5.070727 2.2363808 -0.8695118 -2.4039311 -1.9250449 3.6616354 -4.699564 4.3957577 5.1166334 -2.307891 1.6098478 2.5264025 0.31789497 -6.394842 1.0214236 5.8298492 2.8151689 -0.62166226 -3.3482895 6.540213 4.322509 -1.6029674 0.71026105 0.11424668 3.406504 6.8626804 -7.8599086 -3.0754075 2.4826632 -3.282747 1.3807069 3.838519 -2.6716712 -7.1722565 0.9653777 -0.19419998 0.80849826 4.0102377 1.9950272 2.9793606 -3.920243 -4.172001 1.684583 0.03072045 -2.6195362 4.1929684 -2.3104544 7.7181797 3.6112096 -2.8175795 -1.4466143 -0.22895978 3.1019657 3.9509525 -0.35691506 0.28205878 -0.28355637 5.077526 1.6621716 -3.1796489 -0.31190494 4.1350503 -2.9811327 -7.0812273 -1.2711519 2.2180598 -0.9068599 -4.907048 0.883572 -1.203192 0.081756845 5.2804317 1.7193372 2.0841858 -0.4660589 -1.9814587 1.8186014 4.833727 -0.26214546 0.9850255 -0.580944 -0.93323046 -3.9034495 1.0526073 2.7638927 -1.1050761 -0.80128205 1.5579762 -2.2178302 4.8789935 1.7198409 -0.11443794 4.6458797 2.5844524 -1.3718965 4.391234 -0.53113914 -2.4525428 -0.2847721 1.7659147 -1.8662945 0.65303713 -0.59115344 -5.543581 1.7563797 -4.473298 1.0551438 2.0920348 0.98790085 -0.16503482 -1.3544846 1.8581933 5.3894596 0.021568876 -2.0612075 -1.7521127 -1.109408 -0.87440646 -0.9868083 -2.3212917 -1.687783 -0.57106674 -2.3817933 -1.7404515 -0.22395106 1.6253793 -1.7358724 -0.332996 0.789865 -2.6942751 1.5828764 2.8484359 3.9999943 0.12319424 0.78750306 -1.9025503 -2.3075244 3.5597618 -3.0005338 0.019581469 -3.991219 0.058762647 -5.288723 -3.4735372 -0.22639686 -4.520374 0.8209285 3.1678858 0.7246247 1.5330067 0.30765262 0.07194775 -0.2096715 0.6292107 5.674799 3.4088306 -0.3820869 0.6804874 3.1243289 0.39447513 -0.090808004 -6.050313 -0.8799778 -1.2093948 2.2469056 2.6220775 -2.235128 2.2947876 0.59659284 3.4772584 2.191213 2.202136 -0.27935445 3.0599303 -0.61203414 0.8051117 -2.724714 2.0909035 -0.30758876 3.290011 3.3261132	2-hydroxy-4-hydroxymethylbenzylidenepyruvic acid is a 2-oxo monocarboxylic acid that results from the formal aldol condensation of the methyl group of pyruvic acid with the aldehyde group of 2-hydroxy-4-(hydroxymethyl)benzaldehyde. It is a 2-oxo monocarboxylic acid, a member of phenols and an aromatic primary alcohol. It derives from a pyruvic acid.
90659859	-3.314029 9.1548 3.932084 0.6117387 1.0835304 -27.222815 1.997261 -1.0610266 15.523562 5.3936462 0.21999928 -7.1651797 -13.565418 12.141651 8.692633 -3.9395463 6.4734178 -10.131918 -32.134155 15.329001 -9.280689 -18.364386 -12.513448 -6.0715556 -11.776053 2.1842163 1.1407144 8.224144 0.1805581 -5.7406387 1.6442786 -1.3293407 2.9331367 12.189682 21.427584 0.19580331 -6.9946017 12.936145 0.92879426 -1.4808992 -14.0785675 4.320019 -1.488582 2.6268125 -4.257192 -0.50271934 0.21738648 6.600624 -1.4679369 26.939487 8.022762 -2.4416807 13.911346 1.322115 17.203056 2.9086869 -7.52753 12.103356 -5.5583096 -2.8332329 5.5917377 -9.293858 -0.17108686 7.2715535 -8.646604 -0.5976721 4.702578 6.139724 -0.52593786 -9.469297 1.2908139 4.3821025 -9.941604 5.743453 0.4923973 -9.457314 -21.20144 16.219273 0.4544048 5.224835 -8.988069 -8.821436 -5.5938983 3.971567 5.5102367 -2.4365869 8.779464 3.2329283 9.545692 -4.3216662 -1.1338679 -1.4387459 -2.8060484 3.1586251 -1.1892085 -6.395671 12.033183 2.8770504 0.58026016 -3.688647 8.75224 -0.9099776 -17.227728 0.81525123 12.936814 5.8395767 -1.6701744 1.0119088 2.410931 4.2749376 -12.064425 8.233753 6.914487 -3.7058966 17.486465 -11.224669 -4.663263 6.533595 11.780818 11.639015 12.82956 4.4605513 -15.155124 -6.995531 8.0689945 -23.527874 20.188536 7.8092103 -15.725221 9.504807 -0.2113301 3.0178316 -12.936317 19.963608 25.362663 5.90595 9.083916 -5.1781054 16.435007 16.77211 -11.994022 0.011031693 4.6490116 3.1779666 27.862814 -6.3526816 -11.121161 19.147896 -15.051838 2.387876 12.67845 3.0921037 -8.653104 2.378292 -0.8232534 8.196304 22.423618 10.371725 22.911753 -5.152347 -20.639812 2.5153332 -10.650933 1.6265646 6.2711406 -2.8431072 34.92424 7.8917627 -13.56253 -1.5200036 12.016954 14.7954855 9.7781925 -2.6639178 -4.256198 2.4911268 14.762449 15.344879 -3.0540125 -1.545133 -14.124867 5.673519 -12.561061 -0.07678221 1.5823114 -3.9630458 4.561312 -9.501032 4.8057137 -1.4148669 8.23733 7.946563 4.262757 9.737667 1.5836946 7.090077 3.757453 1.1524045 1.6564238 2.0043035 1.0777495 -3.702452 9.038278 17.279331 7.6332846 0.6422423 -4.172419 1.7671934 0.45483798 11.814047 1.3226168 -3.1751552 -10.912727 -4.931959 -6.1458254 9.687896 -1.2471809 -0.17451987 3.8347704 -8.8787565 -4.8086143 -3.3334498 -0.8262701 11.817056 -4.151972 -14.078746 -11.398479 4.6126437 7.778312 5.2292852 1.2586489 5.5096316 4.8659744 3.830348 -3.957352 0.70266587 15.159943 -0.57522184 -18.416868 -7.8534837 -5.163984 -3.0569746 -1.806958 -0.89767104 9.665252 3.912139 4.0263176 -9.817902 -3.3824954 -4.2632318 3.4509737 4.924745 -8.045484 7.5061207 7.4437346 10.345298 -0.053423345 -18.539011 -7.8719587 5.6914067 -9.643346 -6.920857 4.0919967 -0.34318534 1.755802 -6.697502 8.286918 6.308867 10.485321 0.10782775 1.4343423 -0.80081964 -0.12087374 2.6332593 20.199041 16.458422 -1.0861502 -9.081546 9.64577 6.255265 -0.27959883 -4.968645 1.5858605 2.4536169 14.063882 -12.251624 -6.0280094 -6.3635983 16.739603 5.214359 5.8099446 -8.3216095 22.381697 -2.5690887 4.359284 -17.078 -3.061543 -5.627798 10.852376 4.442595	Beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-Glcp is beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp with beta configuration at the glucose anomeric centre. A trisaccharide derivative that consists of beta-D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4.
8973	-1.9000643 5.284973 1.0616648 -2.6835246 -3.5975492 -6.933048 -3.0973477 0.13203973 -2.5007238 1.0472876 5.45421 -5.0165863 -1.4389092 4.0427027 0.22595376 -0.14091994 0.25171906 -1.169527 -10.222095 3.7821815 -4.621954 -4.0020895 -1.5051534 -2.8601406 -3.9241285 1.4398003 1.5129833 4.414243 -1.1800597 -4.1173725 1.6192881 -3.6425474 -1.9028138 3.7898529 5.829339 4.178477 -1.7298285 2.9074512 -2.1231582 1.5019405 -1.6906034 -1.3454037 -2.345938 -1.900023 -2.1967506 0.048950493 0.5479877 1.7726295 -1.438286 5.4901347 4.420451 1.0848441 2.375671 1.0436995 2.7384524 0.8511039 1.3880233 2.3593411 -2.1121588 -2.7134118 -0.4337508 -4.8625917 3.4808936 5.2066483 -1.6651907 0.11085734 4.018034 0.7695267 -0.14801082 -1.1969233 1.0427277 4.3640685 -2.5314178 0.8905238 -2.7286267 0.44050196 -3.987273 3.3734274 0.35173598 4.3250136 -4.270594 -2.487631 0.57007253 2.4681916 2.1560955 -3.9223337 1.8922529 1.6408824 6.8188524 0.042481873 -0.7670469 -2.65458 0.106823 0.9421759 1.185861 3.8141413 -0.38367194 1.6059988 -1.5626559 0.21175042 3.6062782 -0.19870824 -3.2800994 -4.2869244 0.53561205 -1.8638065 -2.8376033 3.3939316 0.4815902 0.26824382 -2.8357196 -3.9999306 -4.1219897 -1.0127206 2.5520933 -1.2110901 -3.2186604 3.1044638 2.4908042 2.7432032 2.7366266 2.7798293 -3.8237615 0.3784272 1.7314378 -4.3791604 4.876353 5.814788 -3.391397 0.73756045 3.1007495 2.2880654 -3.3156931 2.654507 4.3334045 -2.1105063 -1.3227963 -0.72076553 6.9864306 0.58119315 -2.7020073 -0.5755762 0.11712986 3.2812085 6.39693 -6.140209 -0.68446517 2.9130986 -1.7256893 -0.169403 1.0552337 0.2681519 -6.565755 2.151195 1.9596668 1.509477 3.0402334 3.2744527 5.286401 -2.1244307 -4.407545 1.4357905 -0.14934093 -3.23305 2.9013345 0.6999424 6.5062976 0.8612144 -1.0441192 2.2318788 0.22432266 6.6187873 0.8877582 -1.9476861 -2.915061 0.44002923 6.9355807 5.1911693 -2.9676247 -6.548426 -1.6600193 -0.8065938 -4.8521414 2.0310948 2.1498244 -0.05635324 -0.15015842 -0.23235026 3.8043597 2.1802084 2.1951332 3.9739006 1.3832324 -1.9019693 1.4892731 1.8156509 2.197697 1.0474906 0.58180803 -0.8366517 0.20137143 2.1590974 2.569556 1.8075948 4.0548615 0.010814413 -1.8122753 0.32752764 2.6689785 0.10008305 3.0997272 -1.1642154 -0.20281819 -0.044527695 -1.7764887 1.8571523 -1.0901262 1.0950323 3.6124043 -2.3755872 -1.2004316 0.70085406 0.5234509 2.8308113 -3.9540322 0.25701654 -2.2780309 1.971365 -3.3225946 4.215579 0.86568964 1.882807 -0.939795 0.19615392 3.0465207 -3.9290009 1.2699139 -0.42990288 -4.7232423 -2.7733328 -1.127682 -0.65169764 1.9250506 -2.5680017 5.4605746 2.0328193 -3.4043672 -1.6120931 -1.8773502 2.463553 2.3522086 1.5296457 1.1973574 3.6995473 1.1739904 -2.2165926 1.5216143 -1.688005 -1.1207978 2.7949586 1.0543531 -2.4390116 0.008369062 -1.017406 0.47343966 1.2578466 3.0194361 0.51065457 3.8546808 -2.5005522 1.1677964 -2.0387266 -4.1768684 -0.87920356 5.497599 5.531937 -0.042267874 -1.7773732 2.328982 0.6523221 -2.5998492 1.1619143 -1.1677809 3.198835 6.9718304 -0.19127682 -1.8592255 1.0437865 4.4030538 2.426331 2.1406987 -0.7245168 5.709227 -6.156563 -1.2806658 -4.361118 -3.8129299 0.23031095 2.5095913 1.944117	3-O-methyl-D-glucose is a D-aldohexose that is D-glucose in which the hydrogen of the hydroxy group at position 3 has been substituted by a methyl group. It is a non-metabolisable glucose analogue that is not phosphorylated by hexokinase and is used as a marker to assess glucose transport by evaluating its uptake within various cells and organ systems. It derives from an aldehydo-D-glucose.
86289424	-2.7982168 3.6285808 -1.4099846 -2.5650408 -0.55456275 -7.416923 -7.2428427 2.6761048 -1.1208974 1.4927624 7.829448 -7.9054217 -0.8833363 11.440583 6.484053 -1.9491051 4.447108 -0.2269246 -10.822079 4.9291534 -3.978125 -3.7579658 0.49031666 -4.4567356 0.8946001 -1.1721547 -2.4277906 6.66013 -2.3823447 -3.397806 -1.0350819 -1.3644708 4.4408913 3.0039468 0.6034514 4.86443 0.82417095 1.611427 1.8228273 -1.1573784 -1.4507611 1.7247959 -1.4422004 -6.6794915 2.2761338 -2.2698975 8.508522 -4.9111066 1.4787815 5.266681 6.8773866 -1.2892365 2.831936 4.4561925 -1.7100117 0.9873586 -5.324669 -5.437626 -5.203491 -0.8043532 -2.0600138 -2.2616222 -2.8009715 0.95006955 0.070676826 0.40545616 0.7467056 2.421321 -1.1829493 4.4824104 2.873458 -0.74645865 -1.4771159 0.7712927 -2.80287 -3.369036 -6.5731845 10.242678 6.9820943 7.5890284 0.8198649 -4.801037 0.9043463 0.115908645 0.23730023 -1.1049889 -0.22536641 -2.9427502 9.33642 -3.1011918 -1.8133609 -6.9602633 0.078904584 -1.0798768 1.9993804 1.4436026 0.9760923 0.18742634 -4.183377 0.27241513 -1.5727952 -7.159437 -6.14093 -2.70306 3.9347768 1.780878 0.7474931 -4.895963 2.9996848 -0.83009136 -3.8647707 -2.0578847 -3.3211455 -0.9155357 7.680276 -3.579402 1.0955424 -1.4089812 3.022097 6.331129 4.4662104 -0.115265094 -4.4125595 -2.4734523 8.148085 -6.657267 4.3045244 5.062152 -4.204547 0.74154896 3.794177 1.4746444 -7.7827067 2.018641 9.700628 5.8610787 -2.0826468 -5.3095913 1.8007499 7.4031177 -2.8901877 -2.5550022 -2.6728714 5.637092 10.927361 -5.6162224 -0.7329863 0.75898856 -5.4351177 -0.2018397 9.402519 -4.1585813 -14.311454 2.576773 -4.311294 1.5667257 4.851457 0.21858068 -0.018905282 -8.178302 -2.6368976 0.633707 -2.2306492 -3.124749 10.6643915 -3.68926 10.33065 5.2300425 -3.0519876 -3.789138 0.7216018 1.717995 6.1855807 -2.613361 2.4652286 -2.081038 5.1881175 0.64169526 -4.1785445 1.8249757 5.390929 -1.6825193 -8.006847 -3.237985 2.5392616 -1.6698699 -7.1898184 4.8665204 -0.3984066 0.7571791 4.74378 -1.653963 0.051671475 -0.16623959 -7.254709 -2.1665769 3.4241662 -2.099666 -2.3164802 -1.6915693 1.1358525 -8.559176 1.1132132 3.3467042 -0.66613257 -0.046004497 -0.2997551 -2.3719194 4.8759365 2.588334 -3.0109973 6.962259 0.6579825 0.8670863 4.4589376 1.21483 -0.9802135 5.9192896 -1.2848264 -3.2348812 2.231208 -9.047797 -5.364676 -3.2407577 -6.260381 -0.63892406 9.54969 -4.2680874 2.5967896 -5.7878222 3.5820835 9.714666 3.3140998 -1.9337747 -3.5877163 -1.5270724 -2.8392653 0.45520222 0.31659812 -1.9663553 0.35744187 -7.027699 -6.236142 -0.5261358 1.5846041 -2.5057986 4.9949856 -0.09107374 -3.679822 1.5722958 0.11671237 5.67421 5.728466 -0.8426317 -3.945863 -0.7849308 3.4468837 -5.020807 1.7340825 -7.845951 -0.29059345 -4.6599774 -4.927024 5.1763153 -7.168174 -0.39473382 -2.884593 0.84015465 0.51664084 5.7694345 4.8720207 -3.3063135 1.1849526 10.995735 10.281178 -1.7562947 5.578331 5.249793 1.9746652 -1.6856012 -9.048247 -7.147294 -6.3794856 7.4951143 5.3314548 -3.9209595 4.210858 -0.09291272 6.6173697 1.488306 1.0686655 1.5030435 6.5964346 -3.014243 3.6977613 -3.2603064 1.2156606 -0.5155514 1.5493634 5.0169034	Oroxylin A(1-) is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of oroxylin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a conjugate base of an oroxylin A.
11812163	8.218011 5.1987286 0.35664612 -4.110164 -5.227323 -6.9894137 -8.831768 -0.3623929 4.924766 7.0668063 8.016299 -2.5144346 -2.3878388 8.0966015 1.030805 0.1697361 12.077509 -0.7374933 -12.328169 4.6911263 -1.758883 -11.286343 -11.818169 -0.6342606 -9.949912 -1.6462533 -0.4778969 15.54569 0.53593117 -6.583307 5.3364096 -0.09098104 -1.9177502 5.6325445 13.811782 -4.172249 -0.7478515 7.8156137 -1.2908304 -4.583409 -7.5725646 7.0330734 11.280176 -3.5989716 -1.2868509 -5.651598 0.586689 -0.21536046 -1.7897204 7.046929 8.820058 -7.42081 5.416789 -0.30332103 5.417833 6.123502 -3.7878044 6.6817536 -3.701802 0.103395626 7.394194 -7.3300247 -3.097989 16.869919 -4.131231 -0.7776773 5.060112 2.4100592 6.760243 -4.0842214 -5.9555106 2.2873254 -8.475152 1.8089033 2.8020833 -2.3017795 -8.408801 14.258141 2.908786 6.011093 -9.55362 -1.6817962 0.1945587 9.5607395 1.7644153 -8.69247 5.6092525 -4.60947 16.077532 -6.0639005 2.9195094 -0.33546728 -4.259745 2.766786 -6.7647734 2.6056976 1.937031 1.0561261 -1.3655897 -4.658828 4.1207547 -9.037251 -9.148279 -1.2301562 7.4220614 6.4244924 -5.1193166 -11.858668 -5.132565 10.928761 -5.569369 2.866081 3.496867 -0.39674765 12.876231 -7.245288 -2.3282502 1.9652929 9.178746 7.7280335 1.5581698 3.3916955 -3.5874555 -2.0131295 8.5847645 -17.616007 14.489292 6.2868705 -2.7633948 9.970438 1.5128217 3.9523578 -13.34337 10.880967 14.410965 4.0745053 5.1860614 3.8479946 10.849273 10.347155 -1.8156092 -0.6723126 -0.21289349 3.6019754 3.640265 -8.636223 -6.607877 9.864382 -7.1335034 -1.754312 -3.3478856 2.6814253 -6.055175 2.349055 4.2547174 -0.25729844 7.599111 6.827757 11.685774 -5.503199 -12.969463 0.18478286 -6.100071 -6.6543455 -8.780925 -2.608886 16.938957 8.645848 -12.016928 -1.4676708 3.8357723 8.727514 1.1405668 3.336031 -6.631943 -2.6425657 1.9798172 9.702314 -3.8535042 0.5051875 -4.6604156 4.2570205 -10.809369 1.4918011 2.4307802 0.653095 -2.8264503 -0.03869023 1.6195753 1.6666996 7.568116 5.698177 3.1126766 -2.0807438 5.4202175 0.056852072 7.341454 0.024471484 2.655994 6.5894194 1.002176 2.7600462 2.2725582 11.660041 5.0422435 2.9830325 6.5390625 1.7000917 1.5076487 7.589428 1.1451086 -6.0786386 -5.35977 -8.810955 0.200646 5.8631406 1.9360204 -5.632151 0.47021738 3.9504926 4.0066266 -4.572385 -5.155603 1.4278204 -1.3658081 -6.84785 -6.424706 2.3234282 1.9405688 6.4796214 0.92345303 -0.33708584 3.8447871 0.15550232 1.4546928 5.8404355 4.514233 1.8092571 -7.208955 -8.145637 -3.59014 -0.49037567 -7.659309 2.5331268 -3.284456 -3.4838865 0.8314819 2.9442024 -6.4281282 -7.9335527 4.030987 0.78078586 -1.2821014 1.0940386 0.89844346 7.9948473 2.6321733 -7.4988976 -0.33689573 0.99567544 -7.3653817 0.57762283 -2.5647209 -0.9241133 -4.017991 -4.780343 -2.7886195 -1.2843248 6.6910577 -0.23421024 -1.111038 -4.1988955 0.12009578 6.273851 11.293055 0.11859538 -2.760573 -3.3708584 -5.231715 -1.3639324 -9.513359 -4.808015 -1.2488077 3.7231398 0.14783159 -8.150542 -8.947353 -6.060108 8.927356 4.045196 5.885373 -2.3456423 16.312037 1.6417818 -1.9172342 -16.68543 0.91346836 -4.1364856 0.958666 8.389818	14,15-dihydroclerodin is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
91849641	-2.1415658 5.7325587 2.8643577 -0.0075678974 0.2597891 -15.910664 1.7442669 -1.3687952 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.91398656 4.8327065 -6.6453137 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0.8487171 2.3257954 6.847143 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.43328 2.3817832 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601706 4.9956794 -2.291647 7.808334 -0.5915653 11.877016 1.086219 -3.6905894 7.6389885 -2.7648544 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.54989594 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365626 1.8447189 -6.80175 -5.4346294 -3.7967372 2.223591 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.0433582 8.8116045 3.7954543 -0.40315825 2.1368506 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997383 -5.7168937 -0.2704389 4.017728 -1.5704203 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.460676 1.2909331 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089668 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520623 -1.2114961 4.9758472 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600442 6.1438656 2.0800614 -1.5055801 -6.408725 -2.9119558 -4.565031 6.1652308 -0.75674176 1.0560911 3.137231 -5.600255 -1.9175832 -2.312533 0.45931494 7.398263 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587892 8.599747 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511875 -1.9634635 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.6002141 -2.83245 2.7711594 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.312571 4.022767 -6.888741 -3.7220259 1.6996773 -0.0985015 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.7736871 -0.113977045 0.11418322 0.258599 11.545534 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.2253346 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Beta-D-Glcp-(1->3)-alpha-L-Fucp is a glycosylfucose that is alpha-L-fucopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranosyl derivative. It derives from an alpha-L-fucose and a beta-D-glucose.
5326869	-0.6663666 8.594676 -3.984085 -6.040449 4.561487 -8.412106 -16.345606 7.41472 -7.0178504 4.6237245 9.625121 -11.042141 -1.5336175 12.803379 3.1379468 -2.2550018 6.172695 3.517031 -10.053761 7.532272 -10.761567 -0.67799866 -4.930392 -10.980831 0.6068938 -0.6732024 -0.5550355 11.728767 -5.3516345 -6.532375 0.9514375 -2.3188553 4.131691 6.5199018 -1.224081 4.3841996 8.026124 5.173807 -1.7005544 -2.6912436 -6.132205 1.2535585 5.936682 -4.241298 -3.833589 -4.5550222 12.106132 -9.262225 -0.9749949 3.394453 9.322455 0.87910634 6.082251 2.7734866 -5.9385085 -1.0033702 -3.981355 -5.584772 -7.2926064 -1.1410502 2.6659427 -2.8865547 -0.7745737 4.059978 -0.9255116 1.7042557 -0.34652123 -0.83349437 1.3076776 2.832146 0.43445298 1.1791443 -1.8316063 0.8730856 -5.180471 -0.19688815 -3.009284 11.868039 11.387443 10.131438 0.4806071 -6.5159054 2.1360674 1.7342435 0.00037658215 -4.7425075 2.2037485 -0.9154661 15.245292 -5.579951 -5.660326 -9.110836 -2.1337762 -0.49207503 -1.9837357 2.5718102 -2.6758127 -1.7880701 -10.021266 3.210524 -4.2645593 -6.1386213 -8.279417 -5.019669 4.3725533 3.3901339 1.3333408 -6.2849345 -0.112950675 6.836348 -4.5706215 -5.050625 -4.6064963 -2.7022457 11.416137 -7.777142 2.8021944 3.816176 3.2535772 9.654623 3.1476269 -4.748244 -7.87673 -0.35047585 11.020578 -8.938569 11.600007 11.307586 2.024117 3.560891 7.177961 1.0943596 -14.377366 5.388161 12.72023 4.299116 -2.2563403 -6.171885 3.0664444 8.211839 -1.5949854 0.28629196 3.7922943 5.420507 11.309463 -9.795527 -5.356682 6.637811 -10.803389 2.8723078 12.883871 -6.839092 -10.792978 1.3016953 -3.8769236 -1.5925132 5.373705 1.671659 4.253756 -9.406813 -2.7112768 -4.34142 -10.402904 -5.5850124 6.2459016 -9.51318 16.104095 4.3804336 -3.8207586 -3.9249399 -2.1206105 -6.2403965 11.429397 -3.0860333 6.0907454 -5.8850904 4.1416707 -0.22784045 -9.230338 1.2226593 12.593443 0.1366826 -6.6428294 -1.0906597 9.760879 1.610731 -7.9491844 4.8103557 -3.0123737 2.6449308 16.954813 -5.374668 -0.84238493 -2.6094584 -7.74608 -3.5990815 1.7478734 -0.4455858 0.069679886 -0.77775156 4.059416 -10.942762 0.32036346 3.4470844 -0.7615078 6.204733 2.503412 -3.6573422 8.114226 6.489388 -0.56228393 8.948118 4.2522964 4.259838 8.958896 1.2915351 -3.3624625 0.18918008 -7.0455747 -2.6559231 7.5713634 -15.1705885 -14.147308 -8.112666 -9.376852 1.971534 7.627001 -5.6161256 2.267432 -5.316881 -1.3176839 11.025978 3.6350067 -3.6776278 -2.383158 4.094092 -2.6078334 5.3715887 3.2262352 -0.34837845 3.4029806 -11.228717 -11.174577 1.7221379 -1.1954266 -3.9533398 9.5109415 2.6737754 -11.236946 2.2142901 9.174846 9.915711 12.588924 -1.8827996 -10.469332 1.2160488 6.7284784 -6.8255467 -0.70828164 -12.367549 -1.9537805 -3.0441155 -6.926108 9.033972 -11.255689 -2.252873 -5.576625 -0.628598 2.651563 7.7797656 1.6299767 -2.1914856 2.4725204 10.231627 19.483797 -8.247712 1.8624828 5.09615 -5.3448205 0.56835955 -12.338443 -8.847023 -6.361022 9.993968 6.926377 -4.7195044 3.73739 -5.052627 4.0495 -2.3971558 4.180171 0.53789616 12.191224 -5.928495 3.6604996 -9.687327 1.36336 0.4149832 0.15237595 7.041065	3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-fluoro-5-morpholin-4-ylbenzoic acid with the amino group of 1-[2-(pyridin-4-yl)ethyl]indol-6-amine It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of morpholines, a member of indoles, a member of benzamides, an aminoalkylpyridine and a member of monofluorobenzenes.
21519	-5.158893 4.0349693 -8.941613 -2.240984 1.073849 -15.348001 -13.659915 3.6599295 -9.40192 11.044281 14.300087 -16.31657 0.6883821 11.83521 12.111317 -3.9003246 3.0725226 -1.6029012 -23.036505 7.262737 -12.035855 -2.6577902 3.2818546 -8.255977 2.524947 -4.855956 -2.25033 9.7523155 -9.78807 -10.381757 -7.7659793 -0.75156796 2.60322 6.6947837 -4.6536584 8.14287 -0.6575202 3.7375772 1.2262318 0.66154623 -5.377578 2.5844042 -0.8173648 -0.8146201 -3.5472877 -2.7740014 17.819773 -10.9123 -8.781731 8.077705 11.976365 3.9753551 7.3134904 7.0838737 -0.8306489 2.216179 -14.879933 -4.595978 -9.771456 -1.2569792 6.8446364 -1.5133492 -1.5908045 -3.2771227 -5.8967853 4.2079806 2.482361 4.813888 -3.1383553 5.480563 5.8766985 -2.7929919 -5.1726727 2.5082073 -6.068636 -7.5578203 -10.202291 8.999766 17.666382 17.172573 6.0855865 -11.654648 -4.4202933 4.426286 -5.6124253 -2.9002402 -1.7983651 1.4981464 12.686511 -0.70373994 0.9787511 -10.578831 -8.899044 2.4776256 2.33509 4.9940405 10.211484 -6.641236 -10.040622 4.015255 -10.22437 -2.8828206 -12.522491 -0.6836839 9.957611 -1.9404185 0.01321888 -9.087466 5.5925884 1.7792845 -17.713205 0.7162506 -5.320023 -6.0517454 11.314533 -2.0929887 7.4580417 -0.5829968 -2.9635444 13.6502075 6.7832665 -6.3771877 -9.267756 -10.525877 15.1362 -4.4716544 6.95174 9.911425 2.56457 6.108996 6.442477 -1.2261815 -7.3732576 2.4024622 3.7477844 -0.52536327 -0.74564755 -16.936705 0.49683166 8.29861 -9.539612 -2.9383233 0.71163327 2.5040898 22.62403 -4.0054884 -7.1149993 4.7656236 -9.231164 -1.8341545 17.95888 -13.970887 -12.723717 -2.8479002 -2.2697463 0.7194251 6.5849576 -1.7194562 -0.9102092 -6.098825 0.1717306 -1.5206947 -9.316164 1.8445497 13.714904 -6.002677 16.246506 4.340637 -7.0563793 -9.84093 4.861961 -0.5258698 11.59277 -1.6730433 6.525742 -0.83663034 13.959932 2.5690613 -10.674759 -1.976145 11.2551365 5.6183453 -9.193593 -5.2538614 4.5096645 4.763183 -11.872489 6.5644126 -0.42364618 -1.0262688 15.840212 0.9973857 4.1620393 0.09007898 -14.682585 -5.259044 8.353508 0.25554478 -2.9995742 -6.657039 -1.7353458 -25.68055 6.9968257 8.338837 4.2925406 4.608955 1.5046642 -3.341231 16.095863 8.5752125 -10.221678 16.649733 2.324497 6.4718122 9.453368 2.8908277 -1.5426538 6.1707444 -4.5444756 -7.412611 -0.66913426 -19.566248 -9.56896 -4.457902 -9.873996 -1.6966566 15.9918585 -4.7701774 6.950336 -6.426118 5.6521654 19.497318 1.9380245 1.2163527 -5.972977 2.0555556 -6.27712 -0.03219313 1.1933204 -4.244031 4.071806 -14.095588 -5.446094 2.3712866 -3.490777 -2.4198656 13.320365 -3.6278236 -4.4627795 7.879433 -0.8946062 12.600283 9.617558 -0.64217156 -13.185013 0.98579514 2.973707 -7.970684 4.0285077 -8.610578 3.018428 -8.24338 -4.9296937 7.33826 -13.011152 -3.4278517 -5.7180915 7.4936566 0.009163449 12.110922 3.7257977 -5.004958 1.64329 23.452421 18.403587 -9.41733 9.287613 10.580622 6.932049 -1.3651874 -14.288767 -17.548878 -9.576274 11.779459 16.44339 -10.770105 14.589267 -2.637442 9.222687 2.202172 6.863383 -1.8726659 13.507631 -4.405056 3.4677536 -4.7981863 1.1121796 5.6181135 9.5609 5.3923635	Woodstain scarlet is an organic sodium salt that is the disodium salt of 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid. Occasionally used for the demonstration of muscle fibres in conjunction with, or as a replacement for, acid fuchsin. It has a role as a histological dye. It contains a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate.
18007039	1.067671 2.1193194 1.2443985 -4.9628506 3.155685 -4.639953 -2.4273026 6.091572 -4.149931 4.26267 6.1984153 -6.5013695 0.39033177 -2.762115 0.36567116 -6.4096603 -2.1520417 2.0527341 -7.416222 0.87514126 -7.18988 -4.388131 -1.4855769 -10.264733 -0.7531994 5.3835616 2.6939259 4.885683 -6.827449 -4.9901 -1.7418109 -4.6998324 -1.2852795 6.4244328 3.0358045 4.9838943 -3.2114377 11.087822 -2.2751157 5.422134 -2.8190506 -6.622919 1.3716015 0.42751554 -8.5961895 0.65392447 0.30570135 0.8454494 -2.5836294 5.7135687 4.8871737 3.535793 5.3452616 5.471271 1.7632 -3.321767 0.8216356 -0.5951992 -0.41015178 -3.432659 0.42408884 -5.080874 1.404451 5.5703983 2.1654716 0.24719124 0.58283734 -0.69067585 2.195617 -0.67150533 0.919011 -2.0026698 -3.0906236 3.2121542 -2.075979 -1.9909111 -1.9282178 4.255763 2.7840154 2.8126495 -3.5751102 -3.7102985 -2.0809834 5.3875475 1.6647223 -0.71458757 -0.796878 3.2521427 8.535405 -2.5477295 1.7366949 5.042807 1.1064421 1.6514164 0.13789122 0.080870934 4.060604 -1.7606405 1.868265 6.2696266 0.52304554 4.3456063 -4.768396 1.3667761 -5.107946 3.1708581 0.03255001 -0.98986673 2.8093343 6.743334 -8.117844 3.4012518 -4.6468973 -2.0636654 1.837847 0.15010443 -0.1024164 2.4894893 0.9652962 9.80635 8.939648 1.6885837 -6.0614505 -2.6323917 3.066018 -8.812502 6.349742 4.839513 2.3417351 5.768182 8.966755 -5.368643 -2.1326041 4.33117 3.6643028 -2.4930508 4.832891 0.3574228 10.025463 1.0685228 -5.0974064 0.4470568 1.1339214 4.006802 9.0723 -8.872807 -4.5833974 8.306428 -4.660006 0.79630023 3.468512 -2.124378 -1.6950636 0.539215 -3.5309947 1.26091 5.123834 5.617893 9.644416 -0.5815395 -6.861231 1.0569702 -6.071367 -3.6852674 6.1945496 -1.4538368 3.8877914 5.3409834 -5.822082 3.8494818 3.6744523 5.8975 -0.02370283 0.56015867 -1.5276237 0.03921763 10.570223 6.2922044 -8.702838 -9.839796 2.2881622 3.5625324 -4.13772 2.0930998 5.442377 4.7922616 -1.2150241 1.1755509 3.0943637 5.9872804 3.7349136 10.2910795 -0.9728152 0.9112861 -2.3823817 -0.47417748 2.6041636 5.2749157 2.4655533 -0.08204223 -5.726136 -4.730177 4.5930424 5.7565393 0.16085073 -3.6086586 0.7180755 1.3667969 0.9848659 3.4518378 -4.2008276 -0.2849325 2.7150066 -5.2456837 2.3575156 -0.96247214 -5.540916 -2.9574246 2.8253605 -1.9600736 -2.6858652 4.649281 -5.4987683 3.6301534 -10.451126 -0.66314065 -2.1151295 2.3679008 -3.3379366 4.319396 -1.7063675 2.8145792 -4.8900685 -2.6430788 1.2851065 0.9226419 7.588731 0.30876422 -2.6542456 0.545563 0.9251222 -1.9272013 1.3467106 -1.4969178 1.5984974 2.1403244 5.341559 -2.7948143 -3.7185762 4.311387 5.241556 0.8767388 0.7199569 0.93004405 -2.4250264 -2.8191562 4.5931773 -4.8417597 -3.7627656 -4.761892 2.7529588 -5.4868803 -0.1675477 -1.6595207 3.5516822 -1.3976212 1.1389477 -1.5085741 6.216848 -0.8640282 -2.7260046 -2.8203282 2.772102 5.043397 3.2796533 4.684749 -2.3277056 -2.943854 5.239537 -3.5125196 -5.0616198 -0.95732963 -2.6765993 -0.47826743 9.814188 0.42671305 2.7932103 0.17751421 6.8196583 3.3486347 10.285463 0.2063329 5.23467 0.2063611 1.8206218 -6.208285 3.0695925 0.8908871 5.375421 4.30272	N-dodecanoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-dodecanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-dodecanoyltaurine.
71298083	-4.082285 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.00625 -1.3591614 14.638874 5.3996806 -0.9231515 -6.0234466 -12.200285 8.756712 6.323223 -2.5095985 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304018 -5.5901084 -10.70518 2.926044 2.762328 7.3913894 2.3439794 -7.5101843 3.197703 -2.203375 3.4969225 10.744496 20.903563 0.062006593 -6.465282 12.074795 2.6240878 0.23919427 -13.397595 4.866287 -2.4529862 1.0451944 -3.608853 -0.33702412 -1.2307554 8.393178 -0.9449813 25.743155 8.52845 -3.805977 12.496153 1.0733018 18.880365 0.6982916 -5.1439695 12.360323 -4.4577813 -2.2638142 5.492503 -8.748819 1.5324728 6.6422496 -7.719478 0.08006239 5.5310373 5.6654286 -1.273744 -9.572797 0.93728596 5.4588165 -13.257965 5.241105 0.16478497 -8.437256 -20.86592 13.381433 -0.5545157 3.0898488 -12.092163 -8.62625 -6.656742 3.8599687 6.7285895 -3.0060117 10.878834 2.4383729 9.429406 -4.029634 -1.9613473 -0.32490462 -0.69257665 4.315266 -2.3842947 -5.3922057 10.256591 3.9656644 0.7298683 -4.8609824 11.875863 -1.7351129 -16.514782 -0.48805994 12.00312 5.12654 -1.9021236 1.8946204 1.7145023 5.847205 -9.546376 7.6069293 4.8524895 -2.53946 17.531158 -12.105053 -4.5686545 6.762232 12.364366 9.582102 10.984678 4.100371 -13.258137 -4.715638 7.859737 -23.407618 19.976976 9.593918 -15.741707 9.862035 -0.27860367 5.409386 -15.581991 20.227379 25.693577 5.2896385 6.0373797 -4.4490833 19.030933 16.914507 -9.890273 -0.34179825 4.348267 5.0210433 25.962132 -8.456984 -9.700876 19.354746 -15.776574 2.3042502 10.404733 4.997123 -11.871936 5.2699647 0.002207175 6.0942802 22.427917 11.383113 23.645147 -6.028512 -22.11238 1.8272749 -10.332723 -0.6601865 6.8128834 -3.0108464 33.591618 9.679065 -13.5739975 -0.47701573 10.014899 14.312222 9.46001 -1.96526 -4.034379 0.6877921 15.077981 15.443543 -3.7902572 -2.223236 -13.323675 2.4513218 -12.180429 0.18988462 0.81340647 -5.0661674 3.2420392 -9.473844 4.2081285 -1.1483356 8.138585 6.5573087 3.3301 8.088463 1.5212328 8.410178 2.3038886 1.3093188 2.775928 2.706307 1.3729846 -1.6827166 6.6733646 16.413021 6.0949397 -0.8205463 -2.736028 1.0356519 -0.16352376 9.397954 2.6766684 -3.0443764 -9.132295 -4.61398 -6.4605145 10.181457 -2.1823428 0.6434515 5.3438044 -7.3780084 -2.6423867 -1.3240211 -0.7370985 11.628704 -4.955344 -11.80941 -11.58841 3.698904 5.5635366 5.5592947 0.24041934 3.015565 3.2119539 2.2214334 -3.4039211 1.4280182 12.574445 -1.1062231 -16.72876 -7.683119 -4.422964 -1.538351 -1.486274 -2.676345 10.28644 3.217907 2.3554404 -8.365422 -3.190104 -3.4748106 4.5452437 4.1329746 -8.202233 7.8581076 8.024249 10.222732 0.37195712 -17.40517 -7.574954 5.34372 -9.22129 -7.083267 2.5432773 -1.3672326 2.1023624 -4.260202 8.57232 6.5475693 12.396719 -2.1797633 1.3537793 -0.11900812 1.3913435 1.2485521 18.026772 16.547596 -2.1063726 -7.9272633 8.640378 8.073144 -0.20254546 -3.493919 3.2087128 0.88001144 11.631992 -10.799934 -7.4119143 -5.171429 14.965666 4.538405 5.641974 -7.677575 21.028732 -2.4258215 4.4692984 -18.41702 -2.8933997 -4.8004227 9.729096 4.528564	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively.
145864714	-1.8976878 6.0719094 3.6592183 0.10642381 0.21556027 -16.444576 0.5763904 -2.213894 10.586501 3.2553673 0.40581653 -4.5610237 -7.3851027 9.455742 5.2424984 -1.9746611 4.9580703 -6.6094046 -20.946783 11.093845 -4.3921113 -10.850568 -8.248394 -3.8765333 -8.996187 1.1575661 0.6168151 6.965003 0.93824583 -4.1708508 2.8566513 -1.1638944 2.3111973 8.2665 14.736615 -0.6995233 -5.197784 8.784606 1.2629273 -1.1640848 -8.743982 4.658 -2.5741348 -0.10074866 -0.8373035 -2.2819035 -0.46827304 4.0734544 0.29177597 17.054762 5.6846013 -3.9307685 8.480061 0.7200822 11.771729 0.9124001 -3.9528985 6.9919624 -4.9388137 -2.717362 3.1697626 -6.7116394 -0.5246322 7.0469103 -4.113523 -2.4478345 3.2578065 4.3004093 -0.10297665 -5.854533 -0.6617286 3.3795621 -6.8068666 4.5386243 1.1036016 -5.535879 -13.870655 10.493471 -1.3393698 3.276468 -6.94425 -5.6254945 -3.8928084 1.898179 4.0783978 -1.7267078 6.760921 1.1155398 7.8701086 -2.9188907 -1.3759024 0.21468714 0.4430439 2.3139973 -0.42452383 -3.95752 6.712407 3.1249738 1.4171808 -3.6840105 7.47739 -1.3151993 -11.097151 -0.4048667 7.7613635 4.751923 0.723022 -0.9209393 0.9349676 3.8447094 -5.462323 4.935109 2.5610752 -2.1084375 12.353439 -7.561843 -3.4316106 3.7189305 8.930664 5.1825213 8.087398 3.2386854 -9.513997 -2.584421 5.5580773 -17.466097 13.056478 5.035857 -10.631616 7.034703 0.20604637 3.1183429 -9.493892 14.059163 17.090319 4.56255 5.204801 -1.124299 11.780225 11.750449 -7.7868814 0.3705958 2.1287074 2.0298963 18.055004 -6.0981345 -6.549765 12.915093 -10.598728 2.1298783 7.690085 3.5854602 -8.2268915 3.3171062 -0.82822347 6.369342 14.949422 8.367853 16.467785 -3.7407722 -15.526653 0.9437051 -6.6949496 -0.15020429 5.739168 -2.531706 24.026691 6.96381 -10.184847 0.09376695 8.080396 10.051224 6.584452 -1.4885522 -2.7496262 0.32123867 9.996515 10.541683 -2.1985939 -1.2546585 -8.922638 2.8748367 -7.5983515 -0.76331896 1.5161247 -4.1277547 2.3085115 -5.992797 3.335007 -0.78264254 4.263045 3.5889258 2.1837656 5.459533 1.6974698 6.0338917 1.5690284 -0.72695315 2.270073 2.2805457 1.765324 -0.47676212 4.705552 11.55814 5.4600616 -0.5384826 -2.2186854 1.4250283 0.22911629 7.709229 0.8296186 -2.6607678 -7.1258183 -4.3453627 -5.519772 6.5110817 -1.5391915 1.6132696 4.4059296 -5.987936 -1.6172845 -2.9621465 0.47967732 8.43895 -3.3797717 -8.689628 -7.3877068 2.085459 4.671553 3.0616324 1.5784009 3.125346 2.609801 1.108198 -1.9952865 1.2473032 9.076627 -0.9325372 -11.779257 -4.950731 -3.6258407 -0.9101081 -0.26458734 -1.231086 6.5924463 1.9979373 1.3412144 -5.805065 -1.7828484 -2.7749207 1.5152578 2.051951 -4.8385696 3.935886 6.2476854 7.358158 -1.0901526 -12.4014435 -5.574963 3.8526943 -7.5524487 -4.9820585 1.1217303 -0.4496057 2.0318732 -4.039229 4.4106236 4.112408 6.59052 -0.96411 1.2529722 -0.3551985 0.64092463 -0.12684414 13.35602 10.319329 -0.089818195 -5.5868 6.1655097 5.3640175 -0.097076744 -2.8378055 -0.7865295 1.6693722 8.43455 -7.6638975 -3.8963377 -3.4787805 9.225826 1.9683028 2.740353 -4.3898387 15.337782 -1.821368 3.573717 -11.92541 -3.024055 -3.2937636 5.662292 4.414184	Alpha-D-Man3Me-(1->4)-alpha-D-Man3Me is a disaccharide derivative that is alpha-mannobiose in which the hydroxy group at position 3 of each mannose residue has been substituted by a methyl group. It derives from an alpha-mannobiose.
6998947	1.4527704 1.7244885 2.9480548 -4.449384 -3.4392078 -7.435556 -0.07042529 2.4558656 -1.692561 2.0771544 4.1734943 -3.747919 -0.028841592 -2.8722591 -3.1227367 -3.2303302 -4.3146925 0.19273308 -2.107039 0.85815036 -7.356604 -5.4158115 -4.2233777 -5.000561 -1.3755391 2.5636168 2.647703 1.182492 -0.7570406 -4.3037915 -2.2758236 -6.69146 -0.6511531 2.1669261 2.6975741 1.025335 -0.29086146 2.8438594 0.61025524 7.9189706 -3.3950832 -3.8145456 0.4148222 0.4830111 -2.6705706 2.1763124 0.2364239 0.9074297 -3.7010572 2.1877317 7.0841126 0.5976814 1.9549187 3.1511831 3.3643556 -0.052860722 2.8842547 -0.86333454 -2.4466565 0.90011775 0.49052355 -1.1050504 0.54023314 0.9079885 -2.327377 2.958422 3.0756938 -0.40814698 2.1348035 -1.0119578 2.0169044 3.3811393 -3.518975 -2.2631018 -4.719173 -1.179739 -3.0060163 -1.6906422 -1.2568923 3.435339 -3.1777825 -4.2559967 -1.5368879 0.8961915 2.1423733 -3.2384315 -0.51819044 5.472792 -1.3117752 3.6494343 -0.9332251 1.2969673 -2.1604886 1.1753789 -4.3121223 2.6166568 1.0289345 -1.0705073 -3.3743706 -0.5317095 2.3940883 -0.28398576 -3.0293689 -3.1281552 -2.643135 -2.0856118 -0.73670435 -2.0496533 -0.92080045 1.584712 -1.0775337 -3.0930936 -2.1510577 1.3316427 3.7765522 -0.33636552 2.6340833 -0.32286954 3.6035783 1.34764 4.1915884 -2.0506053 -3.443763 -2.0570645 -0.082549885 -2.805945 5.041004 6.3151145 0.6079415 -1.3953203 4.8311353 -0.100835934 -3.9807642 1.9558502 2.5198014 1.5452638 1.3454579 -1.6626283 6.5444803 -1.9051954 -0.35158268 -0.846344 1.1663623 5.231587 5.324122 -3.386789 1.502373 2.6088784 0.8841774 0.6761974 -0.84687126 1.5793511 -4.7222652 -2.1837397 2.230128 -0.36280087 4.814218 1.0211604 1.6212631 0.90481895 -4.993049 2.5447361 0.17143217 -5.0202894 0.5571951 -7.013973 4.184708 1.521143 -4.504537 2.7723117 -0.52623796 3.3582644 0.45607123 -0.15096928 1.1205833 -2.074744 4.710574 3.310362 -0.93702507 -7.2723475 5.681925 0.7509209 -3.6454554 1.4336367 0.4941213 -1.7048749 -3.8123114 1.7992626 2.4784524 3.7559237 5.17837 6.806121 0.6779288 -1.2580994 -5.3644114 0.9053173 1.4777722 1.9491568 0.20254222 -1.4652333 -5.4649453 -0.09142579 1.2138191 3.8147852 -0.8191226 -1.0870192 3.1894822 0.97712886 2.8680627 3.2439988 -1.1282904 -1.5916836 -0.5639223 0.38267636 2.6964018 0.23300764 -4.550784 -2.4341261 1.5804878 1.1438897 0.7987031 2.3427434 -2.9925056 1.5262247 -6.4030175 -1.1376259 -0.41632658 0.0031358302 -4.043665 2.8054426 -0.7816107 3.8557525 -3.1652346 -1.5423163 3.6757655 -1.1133014 3.7193062 -1.7081559 -0.14719406 1.326438 3.589997 0.782932 -1.9804044 -1.9587791 2.4116437 -3.313093 -1.0394232 3.0263536 -3.6526341 0.91270137 4.306098 2.7583487 -1.038199 3.3332121 -2.1694083 0.0691499 3.2329988 -4.4090014 2.5561643 -0.7717274 2.206939 -2.6050646 2.1770487 -0.92330617 0.07161441 2.355563 1.4067189 0.69514763 5.419601 -1.7711103 -1.2543578 1.2668996 3.9123032 5.2137613 5.0006294 -0.78568804 2.8251052 -0.961157 -3.731921 -2.1781092 -2.3969107 -1.0487219 -3.661408 -1.2923167 4.499243 -0.21497355 0.42035535 -0.053568088 1.9678525 -0.44889125 8.9695835 1.8426865 2.5288825 -4.189613 -1.2720816 -3.3619032 -1.7585808 -0.10840276 5.335209 1.3777312	Gamma-carboxy-L-glutamic acid zwitterion(2-) is a tricarboxylic acid dianion that is obtained from gamma-carboxy-L-glutamic acid by removal of a proton from each of the carboxy groups and protonation of the amino group; the resulting entity has an overall charge of 2-. It is an ammonium ion derivative and a tricarboxylic acid dianion. It is a conjugate base of a gamma-carboxy-L-glutamic acid zwitterion. It is a conjugate acid of a gamma-carboxy-L-glutamate(3-).
5312418	2.1150842 3.0729587 0.84366053 -4.7457986 0.44598663 -3.2012885 -2.0934436 3.6169612 -5.2836547 3.552262 4.9586754 -6.111783 2.2092142 -1.6020597 -0.63808584 -3.129703 0.42207992 4.1266603 -6.9417214 0.25265825 -2.7496152 -2.5113695 0.55242395 -9.636098 -2.0969865 5.241251 0.61269957 7.042947 -4.4475465 -4.4208345 0.058425844 -3.6078978 -0.6175848 4.5780287 5.9376626 5.3096085 -3.3136468 9.895 -1.0386177 5.9100623 -1.4009502 -6.3220334 -0.36343908 -1.181985 -7.165338 0.9293555 -1.2762682 1.7392207 -0.9442791 4.015784 5.266439 3.3213847 4.5639467 5.088112 2.5751467 -5.0463305 0.4803984 -0.8888931 0.9595316 -2.854662 -0.8012669 -8.083426 0.14434463 9.772452 3.7583382 0.7933566 -0.269283 -0.7077361 2.646709 -3.2329628 1.0881089 -1.5808083 -3.369927 3.300171 -1.1259837 0.44918966 -0.99897575 4.7959733 1.5776114 0.8525746 -4.335285 -1.2384708 0.91868997 6.3763704 1.6470759 -0.7256695 0.6439982 1.4997083 8.292454 -5.0708704 1.8018469 4.748143 5.024841 -0.8443291 -0.019002058 -0.7835647 0.4186527 -0.45792747 3.0699198 4.6585903 3.6432881 2.4624891 -4.05844 -0.7609911 -6.41983 4.2116156 0.5419376 1.1285728 2.7952282 6.4565206 -3.2506874 3.8336043 -6.8804235 -2.4088583 -0.20672125 -0.30871883 -1.7161095 4.0450664 4.405314 7.3047915 8.480463 2.358308 -2.9277582 -0.52149403 3.6842482 -11.168475 5.226098 8.207323 -0.43964902 4.93044 8.329423 -5.5198817 -3.2251663 2.5520604 4.9722786 -2.0457394 3.4868858 1.7979424 10.272755 0.4992243 -4.3552732 1.1311297 0.5367708 3.7892244 7.745244 -11.505403 -4.3232455 7.7337794 -5.652289 0.7115062 1.1553338 -1.00476 -5.9750786 2.0953212 -3.158439 2.4863195 3.4948466 7.2663713 10.801645 -0.88831186 -8.194906 2.6190732 -3.37635 -4.998661 5.5127754 0.48092493 4.169483 7.519821 -3.51692 5.0060706 2.3246188 6.197455 -0.289236 1.5291674 -1.521653 0.31524265 9.982914 3.5002542 -8.037156 -7.9160614 1.1790024 0.8472877 -3.864506 1.0160522 5.7467365 3.3382566 -2.7709823 -0.27336013 3.646264 6.3526173 2.2218668 9.018059 -1.2593855 -0.9585873 0.07535773 2.4435992 2.4726522 4.7186866 4.52464 1.1532301 -4.5429444 -0.07437124 2.1573577 2.2287889 0.81148154 -5.60114 1.2205487 -0.89066386 0.8872318 0.093398325 -2.904758 0.5331118 4.769418 -7.4242616 2.5414913 -2.083649 -4.585452 -3.0725064 6.3226457 -2.8756487 -2.9496582 5.8357463 -4.594678 4.011119 -13.28278 2.4219575 -4.2212505 0.24550872 -4.999811 4.976608 1.0765162 1.2499647 -3.4107287 -3.413055 0.58771485 0.3504886 7.9403725 -0.4870695 -4.2218914 -0.6204502 -1.3488737 -2.1647887 1.926305 -1.1898583 1.5228806 2.1321115 1.4156 -1.3910973 -3.9284928 5.998945 5.5816326 -0.6551967 -1.7013947 1.6863378 1.5228522 -2.8856733 5.8710065 -4.677066 -5.661462 -4.152292 1.6166264 -4.642501 -1.7922283 -3.3974094 2.7780724 0.46753913 2.3064039 -5.083753 5.9030886 -2.3152082 -4.253107 -2.4674892 1.4465895 2.6214063 -0.6246643 8.001127 -2.990224 -1.9060805 4.8820944 -4.026096 -5.0849366 0.89118314 -1.8161263 -1.4674186 5.750654 3.5511937 1.3699566 -1.049828 5.0233893 4.7516804 6.280987 1.0654619 4.0484085 -0.3583292 2.5826514 -4.3798466 3.9336476 -0.0675802 3.2012618 3.7436228	(3E)-3-hexadecenoic acid is a hexadecenoic acid having a trans-double bond at the 3-position. It has a role as a plant metabolite.
71728413	5.0084934 11.874116 4.717779 -12.99291 -0.73588634 -9.662754 -8.856951 6.175181 -12.9185505 9.679416 16.535103 -11.93635 5.5120335 -2.5992227 -0.57640564 -6.9571776 4.0494947 12.108785 -19.005785 1.150752 -5.194759 -3.1155803 2.0585325 -19.536873 -6.783086 10.840645 1.6983767 18.412544 -9.797774 -10.70091 1.854342 -10.547852 -5.531494 8.890908 18.908396 11.366122 -5.7873073 21.67787 -1.6648071 11.396497 -0.97261435 -16.044382 -2.8946843 -5.668886 -17.178288 1.971839 -3.112745 6.648415 -4.016017 11.381558 14.714637 8.669984 12.106345 9.8464365 7.2610707 -12.33256 0.07069686 -0.42147434 -0.17996103 -6.7567353 -2.0316844 -18.356676 -0.09893467 22.767689 8.204151 2.0874193 2.1353776 -1.7421484 9.530951 -9.348509 2.6927319 -2.2001274 -8.47848 7.6775837 -3.7441618 3.0364223 -4.9220347 14.0035715 5.6631455 3.9366705 -10.345284 -0.3914612 2.0534446 15.60046 4.779542 -0.050238766 3.090702 4.06299 22.250399 -14.344913 5.2664886 8.453434 13.043247 -3.284627 -1.3999283 -2.1992486 2.3702052 0.8785874 7.9488916 10.093411 9.323249 5.1664214 -9.855824 -1.8515447 -16.5151 9.365936 1.4518409 1.2148387 7.252475 15.476318 -8.142364 5.9823246 -17.98323 -6.081159 0.22688203 2.2691774 -9.52684 10.368731 11.65442 16.135292 23.062693 3.573482 -3.0405333 -0.30705774 12.447213 -31.643143 15.845392 23.391478 -2.2575946 16.489481 19.770054 -13.199727 -8.038511 7.6208143 15.28312 -5.613799 6.975576 4.038526 23.664944 4.7087965 -10.456421 1.0754957 2.526483 8.178993 18.93384 -28.811184 -7.903571 19.45328 -16.074453 0.48905003 2.3387573 -1.1873274 -16.007729 4.7828913 -7.2236733 5.360914 6.917685 18.461111 28.45468 -4.6344037 -20.644257 6.835472 -7.312037 -12.155706 15.342664 1.9780877 9.058787 18.203373 -9.097729 13.261731 6.14611 14.79919 -2.3267467 4.6935377 -3.3672113 0.86793566 24.27025 8.339352 -18.770578 -17.119795 1.538752 3.6903286 -8.705902 2.0486794 12.969052 6.522076 -5.1756105 0.42025185 9.112462 14.471292 3.3401532 23.17779 -1.422727 -1.8449439 2.167409 5.1442003 7.850303 11.060197 9.87838 4.907451 -7.5890527 0.8072203 5.9482026 4.312739 5.3952913 -11.8443165 1.6001072 -3.520205 2.393663 -0.092475116 -8.644233 1.5251977 11.545132 -17.59294 2.8611898 -3.5603595 -5.776002 -8.111009 15.946585 -6.8355923 -6.6398387 15.211299 -11.30275 9.472598 -32.612156 7.1260133 -12.114944 0.06401753 -10.999934 11.344792 6.4279194 4.0599356 -6.540215 -11.123369 4.1666284 1.9360944 21.629625 -2.4457562 -12.415176 -4.7984343 -3.473633 -3.875191 5.4015656 -4.9828367 3.0363722 7.416783 0.54667234 -1.9949096 -7.4329004 19.117228 13.838738 0.025061429 -2.9473393 1.903915 6.524758 -8.241121 14.870364 -10.620035 -13.8177595 -8.481145 5.6625233 -10.5746 -3.348995 -7.8413205 8.82667 1.0032865 5.2404284 -8.91083 14.903511 -6.327569 -9.805976 -5.939777 1.4488459 4.80907 0.3714083 24.30879 -5.3872056 -4.325302 14.601259 -8.111356 -11.24346 5.0403576 -6.2315617 -0.7512218 15.354365 11.753973 3.1750054 -7.543253 12.692612 12.268944 12.669544 4.112092 11.488457 -1.8463504 8.594692 -8.9531975 7.9626455 0.1545365 4.575311 7.280376	2-oleoyl-3-alpha-linolenoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol where oleoyl and alpha-linolenoyl form the 2- and 3-acyl groups respectively. It is a 1-alpha-linolenoyl-2-oleoylglycerol and a 2,3-diacyl-sn-glycerol. It is an enantiomer of a 1-alpha-linolenoyl-2-oleoyl-sn-glycerol.
12303802	-6.2095003 1.2453406 -0.72567976 -1.2257897 -1.5079659 -8.752836 -7.749745 -2.1374712 1.5798156 0.15649982 12.648803 -12.593772 -1.0273045 20.756296 10.065466 0.15063876 6.767783 -1.0080882 -16.270014 10.312807 -2.2137334 -5.074772 2.2698157 -5.947645 -1.7891761 -1.5424995 -3.4948287 12.054993 -2.3668032 -1.8285165 3.99915 -0.9982929 6.226306 6.611732 2.1939197 5.8348303 -1.4253504 3.1449628 2.8453977 -4.2235436 0.75752115 5.291042 -4.9363112 -10.617884 7.389156 -8.667288 9.2816305 -8.939537 5.9756885 8.038698 7.634578 -4.595997 4.332869 6.04261 0.36662114 3.581309 -5.4921913 -4.493613 -5.8507695 -4.0003266 -5.323876 -3.591928 -5.726804 6.541722 0.9149295 -5.8719816 2.3065982 1.3577033 1.0992138 6.082221 3.579734 -2.6314056 -1.530469 2.767477 -3.2505515 -4.1330523 -11.092907 16.284239 9.670168 10.925184 -1.8189124 -6.6146817 -0.9942557 0.09575807 3.7576253 -1.1424948 -4.909314 -5.8988113 15.776465 -4.563041 -4.7787795 -6.3367076 2.5951228 -0.6017588 5.5021963 2.4894264 4.2641177 0.47620603 -0.13692139 -0.15941386 0.0029275194 -11.047227 -8.134677 -3.676862 3.3188071 5.409828 1.3540775 -11.22059 3.7830129 2.0223231 -5.6793423 -1.8206298 -6.9972367 -0.4634717 9.026656 -3.3058348 0.8526698 -0.8702417 3.2429383 5.5382853 7.7097907 0.77871853 -3.6143417 -1.0632175 9.847688 -11.634159 9.049918 4.7327933 -9.788602 3.3981616 3.73869 1.8583217 -11.154949 3.5074725 13.336219 7.029714 -1.1870185 -1.6698146 4.44208 10.839986 -6.7191257 -2.8708913 -6.034763 4.224526 12.261505 -9.645135 -1.8890584 0.1217106 -5.63184 2.2571697 8.818276 -2.4301107 -17.328764 4.8708677 -4.5181756 6.371996 8.153397 0.56935036 3.8065586 -10.277908 -7.96964 0.84652346 -2.744364 -3.430096 15.224617 -5.1926537 11.866455 9.743272 -4.16348 -3.1842558 4.771722 4.467348 6.218864 -2.9066217 3.2806134 -2.083598 5.6539874 4.364036 -5.555098 1.5461643 4.0812664 -0.36558467 -8.226873 -5.2315435 5.3842688 -4.6125026 -8.2053585 5.9619985 1.2525537 2.0596883 1.9701686 -3.071731 2.9489045 -0.215415 -5.5043435 -1.0899813 2.8142972 -5.321182 -0.60937357 -1.9955696 3.2830935 -5.26658 3.4667466 3.7285237 -0.2551975 -0.093109176 -4.060591 -0.6731004 3.9247596 3.4555411 -5.166716 5.652278 -0.07955472 -1.3590363 5.0981455 2.0039759 -0.73371005 8.669651 -0.7236649 -2.7212405 4.927948 -9.919463 -6.4305997 -0.7324274 -7.3012314 -3.4946034 11.339701 -3.3911734 2.189438 -6.470994 4.878722 12.7940235 0.83630896 -5.214523 -2.9903984 0.547103 -2.7172732 0.4499621 -1.8944321 -2.24808 0.48131526 -5.778312 -4.023104 -1.7380124 2.2575693 -1.121313 5.950377 -1.4398177 -3.1421576 0.40934324 -2.6141913 5.100032 9.099197 -0.5635713 -4.392398 -1.3527989 1.1271325 -7.368943 3.0201142 -7.1120253 -2.7864623 -7.4804263 -6.216207 6.6327233 -7.1470065 0.465793 -3.4914525 1.1165775 -0.5805994 6.0619884 4.8281546 -6.7341905 1.2092608 11.469796 12.867368 -2.5016267 6.6030626 5.805005 5.5089974 -2.098588 -13.39811 -7.7400723 -11.453759 9.347785 8.778075 -5.679912 6.695137 0.5281726 8.079241 0.3074969 0.8609014 1.477853 11.125592 -4.8853846 4.0629616 -4.823528 -1.4792373 -1.9608464 2.465062 8.889766	Combretol is a pentamethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 3', 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a metabolite, a plant metabolite and an antileishmanial agent. It is a pentamethoxyflavone and a monohydroxyflavone. It derives from a myricetin.
160562	-2.2261884 1.557853 -0.6733601 -1.832122 0.23966165 -4.4982204 -2.1999621 0.84075534 -1.4482305 1.1044029 3.34547 -4.839102 1.1212711 5.253474 3.1216202 -0.6094929 2.3349917 0.35061064 -5.8808727 3.4060755 -1.9897895 -2.4155571 0.8915918 -4.6645346 0.5657422 -0.11283703 -0.30803108 4.865528 -1.7707719 -1.9889121 -0.121387154 -1.3250501 2.611124 2.7797134 -0.1858241 3.2066135 0.19628328 2.3738263 0.5875401 1.0188338 -1.8445369 1.7412379 0.40732664 -3.2064006 -0.55935776 -2.4603872 3.7975342 -2.2396882 0.55027187 3.5285153 3.2280173 0.0092690885 2.218534 3.110372 -0.2614908 0.8063262 -2.0939965 -2.27931 -1.5057745 -1.0414116 -1.7293465 -2.0674562 -1.185546 2.58113 -0.8368158 -1.016611 0.47309193 0.08964508 0.21353608 2.069329 1.5124171 0.5730524 -0.7802886 1.1106174 -1.2002598 -2.0308044 -3.4914925 4.1379304 3.2246702 3.778614 0.2564091 -3.2295723 -0.2019195 0.29913095 1.1426055 -1.1538438 -1.383174 -0.6950965 4.615326 -1.697137 -1.2591578 -1.916451 0.66214603 0.7037791 1.701043 1.1441848 0.92006785 -0.20981534 -2.4556317 -0.75803065 0.2850017 -3.4880817 -4.097811 -2.457306 1.417865 1.2004873 -0.5377777 -3.2415922 1.2408975 1.0937839 -2.1198308 -1.4549379 -3.3861885 -1.1673847 2.8804471 -1.7818978 2.6234148 0.4995724 0.38273248 2.7021887 1.928871 0.2131247 -2.9266236 -0.8343921 3.5798335 -4.293098 2.9147227 3.6090677 -1.8003823 0.9238809 2.4231715 0.6933394 -4.4375486 0.7069195 4.3438625 2.4931464 -0.9274449 -0.99354625 4.3312006 2.7365258 -2.531631 -0.33072427 -1.2124261 2.2051148 5.8271756 -5.577585 -1.5627456 0.8186825 -3.2274477 2.1778183 4.2952156 -2.2059457 -7.171719 1.37712 -1.5661415 2.31764 3.9993367 1.2263656 2.0865293 -3.4587605 -3.9133835 0.03815008 -1.292406 -1.9109395 3.9123936 -2.596379 6.697277 2.913889 -1.912585 -1.0946004 0.9079329 1.2107182 3.8838048 -0.23030671 1.5053399 -0.96601474 3.7698703 1.7369283 -3.424439 -0.2684414 3.9584446 -1.3553215 -4.2454786 -0.9816665 3.460611 -0.38138443 -3.7511961 1.3468977 -0.2303924 1.5243165 3.4698403 -0.27419573 1.3336275 -1.060293 -2.869503 0.6131458 2.2179043 -0.3950519 0.56637424 -1.3231505 -0.85633606 -3.2604163 1.3192743 2.169778 -0.64444155 -0.43247572 -0.08186643 -0.27400994 2.8731816 2.3820434 -0.8240217 3.0097215 0.6837059 -1.3416057 3.272444 -0.07484062 -2.822596 1.2320952 1.5088098 -1.6984406 1.4635563 -2.823174 -3.6865404 1.3810785 -4.5960913 -0.2855095 3.0940254 0.30543995 -1.1524366 -1.9459513 1.8998208 4.665093 -0.57816863 -1.899637 -1.3177941 0.75370306 -0.21796128 0.37905958 -0.9219728 -0.7452431 0.48612642 -1.6827242 -1.5424033 0.21397786 0.87615484 -2.301225 1.2900589 -0.35771817 -2.1262102 0.56681633 1.4461977 2.8525612 0.80839705 0.14262572 -2.1063313 -0.6045797 1.7899567 -3.012941 0.03677222 -3.1112728 -0.34621638 -3.7533076 -2.512636 1.6235249 -3.4497733 0.0023300946 -0.26257712 0.047839075 0.43459496 1.6590787 0.36867225 -0.94150656 1.2995986 5.1900287 4.8536487 -1.737381 1.1226068 2.3320043 0.25423667 -0.5335004 -5.210197 -2.9899914 -2.6566138 2.6572773 3.5960479 -2.509749 3.014333 0.062254287 3.986076 -0.4607948 2.733983 -0.29677638 4.0922947 -1.8380296 0.6737936 -2.6776183 0.8301858 -1.0271261 2.4145045 3.4741418	Isohomovanillic acid is a member of the class of phenylacetic acids that is the 4-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It has a role as a metabolite. It is an aromatic ether, a member of phenols and a member of phenylacetic acids. It derives from a (3,4-dihydroxyphenyl)acetic acid.
53356685	-0.8574635 40.157993 13.342858 -1.2703496 -2.1998281 -76.79092 5.8394384 2.0646076 42.515644 15.554817 1.5095395 -20.557514 -35.145454 28.230463 15.126627 -5.976033 22.557379 -23.059353 -92.89924 49.041943 -24.31238 -58.1896 -45.527843 -18.962782 -37.167744 13.2666 7.612522 26.04213 4.1050644 -20.943531 8.358847 -7.9653325 10.179952 35.065857 65.829155 -0.25604644 -16.685883 40.51005 1.3768771 -2.832019 -46.24668 19.534895 -2.5962243 -0.24126332 -16.745949 0.12488278 -3.4622762 22.287563 -10.746597 68.91493 30.02531 -11.753271 32.840908 6.524698 50.302578 5.8366804 -12.595967 35.936153 -17.245337 -11.253215 18.04671 -30.350111 5.4718094 36.44301 -21.498434 -4.869761 16.804964 15.4339 1.0583847 -25.872095 1.3110429 20.309603 -39.106544 17.091532 5.516754 -17.722124 -56.420696 46.40058 -3.36316 14.489533 -31.28142 -29.009655 -15.278997 10.073856 17.381968 -10.826559 35.3929 12.071147 33.114685 -14.042775 -2.5732772 -5.6674447 -2.0650752 8.878069 -7.4908767 -10.728411 34.40328 5.176972 -0.6647705 -13.697267 39.31853 -1.2997159 -51.125504 -5.3714495 31.092335 13.321029 -1.4382895 6.1613774 7.6495347 20.867203 -26.708878 17.858576 14.1527195 -6.640617 58.871376 -32.73237 -18.088923 14.598087 40.159447 27.267363 33.001907 12.733447 -55.9465 -11.573415 22.727432 -69.48735 56.113224 34.3464 -44.68043 29.92883 1.8806864 15.65569 -47.67392 56.239265 86.1213 12.939247 25.018635 -8.913328 58.060764 48.31591 -26.5696 0.1356002 12.619039 17.426384 81.2952 -32.83658 -30.353106 62.960247 -43.890842 11.4357195 33.68489 18.785788 -39.13044 9.464556 -0.33242887 30.910255 71.51821 42.70663 68.03052 -18.193077 -61.054825 0.4192589 -35.545242 -0.82786566 17.064419 -13.220754 107.12299 22.104044 -37.89592 -1.2991633 29.965578 38.648987 33.867867 -16.162775 -12.395644 6.3269453 54.878914 43.627964 -8.354121 -3.043372 -39.115917 4.258297 -39.12982 1.4910729 12.989203 -7.8010597 14.974525 -29.953093 16.082275 -5.7956243 27.568607 24.527464 12.108977 19.395569 2.4307628 31.382397 13.235187 3.4112718 5.463547 4.698657 -2.0729501 -3.5303366 26.278952 47.676395 26.423937 -2.596083 -7.344108 -1.2315682 1.8522791 34.27343 13.464017 -6.8926234 -31.302853 -13.363728 -14.369556 27.637262 -8.813355 2.4713385 24.87742 -20.556034 -10.681307 -8.94745 -1.6116222 40.02633 -21.50442 -39.03629 -38.02799 12.374027 14.05348 16.533957 3.93334 14.113912 10.510572 6.2358456 -7.0695662 0.9674832 44.36768 -0.7267411 -50.797016 -28.517351 -10.203351 -8.176894 -5.369758 -3.8325534 34.834995 2.8492634 -1.517442 -26.059896 -7.3834863 -8.268998 15.891944 11.847324 -22.211002 22.254814 25.008656 33.349728 0.1725449 -57.95743 -21.835722 14.914866 -30.740337 -22.132652 11.30485 -2.5325527 12.577577 -19.743776 30.47733 13.374289 31.302273 -10.760291 3.4197009 10.424923 1.0417216 -4.8842034 58.93829 54.882572 -5.739839 -30.013504 20.419907 21.295435 9.044854 -15.544404 2.2419336 0.3667184 33.286915 -35.641663 -22.173838 -15.148564 40.718594 7.138357 16.851036 -31.291494 66.83486 -7.1431494 13.171296 -54.350227 -11.321287 -14.687318 31.853394 19.994043	Beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN-1P is a nine-membered branched glucosamine oligosaccharide made up from five glucose, two Kdo and two glucosamine residues bearing two phospho substituents. Corresponds to a truncated inner core part of Moraxella catarrhalis lipopolysaccharide (LPS). It is a glucosamine oligosaccharide and an oligosaccharide phosphate.
25804	-0.11365393 0.20853993 -0.024415612 -1.6918076 2.5419965 -1.9411639 -1.051499 -0.41975126 -2.1510484 1.0301901 3.5905466 -3.400934 0.7384187 4.639037 0.58711964 -2.4584496 -0.43323773 0.18741864 -6.569977 1.7213954 0.1275368 -2.9055893 -0.056182265 -1.0747739 -2.220128 1.9178939 -1.3173002 3.9181643 -0.87313175 -4.125533 -0.09323472 -2.9757006 -0.41414893 1.9059408 2.1910982 2.7595053 -1.8458205 6.4166627 1.5005978 2.6748044 -1.2334129 -0.798854 -2.2565413 -0.9313644 -3.909441 0.67899674 1.8140815 -1.237242 0.8411425 0.53875893 2.5551932 -1.537529 3.22515 -0.3717174 2.9960582 -1.2476516 0.5370305 -0.8107392 -1.3825277 -2.385284 0.031376645 -3.2038777 1.402361 3.2177825 -0.26574332 1.2243705 0.1893328 0.12584263 1.6481206 -2.015972 -0.6498567 1.4021288 -2.175232 2.0770273 0.9373717 0.3716896 -4.3502207 1.8552389 0.9799713 3.5927877 -1.5169548 -0.5466903 -1.505388 2.6049848 0.9707594 -0.78993773 1.0753462 0.49763843 3.9488986 0.046148088 -1.9584411 1.1785172 3.0142384 0.16592838 -0.81697154 2.0483825 2.4608417 1.1725386 1.7498571 0.93647635 1.1656519 -0.7868258 -0.2669217 -0.5587845 -4.388539 1.537672 -0.10338746 -4.062205 2.676337 4.3024516 -3.3912952 -0.08966099 -4.760284 -0.72954416 2.669539 4.2038593 0.64828575 1.5762967 0.22016089 1.403194 4.374373 -0.7483668 -1.4593594 0.62017655 0.849128 -9.56773 4.819285 4.748629 0.3245782 3.6700366 2.656962 -2.6157804 -2.2760468 1.3123237 1.43686 1.9370557 1.5602753 0.78512704 5.660731 1.1583295 -3.3685064 1.7894709 0.16293198 0.30598158 5.262074 -4.1760015 -0.2297981 3.1764512 -3.129084 0.58196825 1.6037529 -0.5609729 -6.619128 1.4869404 -2.3861265 2.5224097 0.49621868 3.0156088 6.3465385 -1.119735 -2.784779 3.65308 -1.9058615 -3.119956 3.7472892 -1.2479492 1.7719433 5.525632 -1.015591 3.2386491 4.4070787 5.334242 0.30924404 3.3923905 0.69884837 0.5823082 7.472016 1.8329734 -3.8789134 -4.0351977 1.8960518 0.6593903 -2.347714 -3.9080694 3.2222588 0.33340183 -5.893387 2.6750388 0.05140895 2.3938336 4.5128493 5.0855575 0.15948369 -2.108581 0.22979778 -1.0118442 0.9498996 2.8018646 1.6398367 0.97450507 -1.7039775 -0.37674636 0.63125753 -0.039954558 1.9878386 -0.20916846 0.82730746 0.4826966 2.12673 1.8923013 -2.107526 0.49710622 0.02597621 -2.135727 -0.63246673 0.94364095 -1.5297428 2.021195 3.3382752 -0.6891211 0.13647191 2.085978 -1.7805321 0.13944268 -4.401224 -1.3271043 -1.2785637 0.36857164 0.24554959 0.71122026 4.033717 2.426424 -1.9558053 -3.0423572 2.3327568 1.3552183 2.5633132 -0.39819875 -3.1093285 -0.36048546 -0.8617438 0.6087777 0.8748553 -0.957054 -0.063072205 -0.40105054 0.11283264 0.7885805 -1.0135686 0.9531679 -0.17499042 3.133253 0.7125598 0.17069063 0.8297144 0.053374693 1.4714425 -0.63330036 -1.3186082 -2.9406548 1.8262681 -2.6094897 -0.9641254 -1.8324306 3.7460518 0.88858175 0.13131082 -2.2684376 2.2121212 -0.15650621 -2.18351 -0.9525476 3.1630874 3.3505096 1.8826225 1.4421961 -0.2144595 -0.15700385 1.1279372 -2.8349802 -2.6151211 -0.7022559 -2.1447678 1.239617 2.195647 1.1785777 3.2560806 -0.8502227 1.0887986 -0.14257222 4.652427 2.0131552 3.1916857 -2.3550029 2.0353127 -4.0808015 -1.5948977 2.6929667 2.2370305 2.603405	Carpronium chloride is the chloride salt of carpronium. It is a hair growth stimulant used for the treatment of alopecia. It has a role as a muscarinic agonist and a vasodilator agent. It is a chloride salt, a quaternary ammonium salt and a methyl ester. It contains a carpronium.
53477562	2.7480757 19.694752 1.9110165 -21.900541 -7.828718 -33.053963 -5.154332 13.588535 7.1722965 24.555275 17.47918 -19.285368 3.2101734 18.460249 15.938284 -22.703972 16.996616 -6.188006 -60.16801 -0.13715088 -7.890663 -31.039587 -24.920904 -28.961706 -23.943731 1.3744841 8.823286 47.69863 -11.959061 -23.019934 -2.7515242 -2.7853882 9.658217 16.549894 47.138695 10.903426 -6.013278 25.630577 2.1201239 -0.20395963 -2.6087136 -5.1058474 -3.557173 -18.535334 -25.285744 10.845717 0.30966228 12.367929 -5.2555437 34.360985 29.824598 -13.695881 34.094692 22.690418 33.72207 -9.230072 -13.003004 2.376227 -10.592447 -20.067856 18.072971 -25.773392 3.089478 34.227264 -15.587239 8.5014515 12.12451 -4.5967937 20.650164 -11.660048 13.350508 17.317934 -39.807644 12.709296 -7.03553 -4.731298 -37.491978 21.019466 8.419176 -9.435393 -24.552916 -9.4067335 -13.640919 12.035031 9.390894 -0.819197 18.012411 -0.4394709 26.590096 -10.98796 -3.8812432 8.530526 23.376898 4.5741305 -4.4114356 -7.375226 27.358313 4.0368114 12.412573 -7.308861 21.327354 0.25239804 -35.00023 -11.272495 -2.8818107 16.306803 -1.537295 -3.3306088 18.561958 18.584196 -19.907408 13.414987 -21.77309 -6.683703 12.6351595 -18.988297 -18.288279 11.673336 28.395884 38.68206 37.825916 7.342496 2.155359 7.241149 11.73457 -64.392426 42.026382 33.926292 -18.533083 33.261383 15.298976 -1.753335 -36.809826 33.717144 50.02877 0.2890005 8.287816 4.7497187 62.976883 38.907383 -27.627464 0.47841084 1.0664263 22.653467 43.77742 -65.776375 -15.089098 31.291727 -51.362698 8.76882 -0.24713033 5.2425885 -50.739716 18.186876 9.711571 4.419379 37.801598 45.05009 63.52437 -20.788132 -56.789364 12.824054 -19.016714 -23.597149 16.129887 -6.9879227 39.492916 33.641457 -32.132744 6.651314 21.88776 40.869743 6.4605885 4.400631 -19.680155 -8.060042 46.1366 35.516544 -13.95354 -16.786049 -13.738685 5.2511787 -31.06465 -3.4198713 22.607967 2.7584314 -5.56925 -8.986202 5.025765 3.9683306 8.840609 41.77916 13.4051 -1.3645571 1.426337 13.436578 20.09841 2.2873063 5.3468633 14.410576 -4.0964403 -0.99042666 20.555962 31.25139 6.1084194 -6.0783525 2.08311 -8.358102 8.924095 14.981344 -14.044648 5.535797 -9.919884 -27.974232 1.9963386 2.1955986 5.130102 -1.236123 30.310534 -12.995281 -5.5568233 20.011133 -17.899174 22.869066 -36.61197 1.0997243 -21.610771 8.39524 5.2078247 11.678456 3.5713398 10.807293 -6.979263 -13.538845 6.230018 4.245298 27.34242 -16.521578 -27.83051 -27.764437 -7.684188 7.2287474 -0.20363984 -13.893476 7.756843 13.055388 0.96369505 -8.374269 -10.574478 19.480043 12.00905 1.4384754 -5.401369 9.353559 14.552896 4.594305 12.823224 -35.280243 -17.174904 -2.7744274 -13.119789 -33.789623 -6.1180053 -1.6505414 7.2482724 10.800772 18.748083 13.8615 23.160128 -9.70164 -11.740051 -3.3584275 14.008691 5.9445295 22.00105 38.719353 -2.3922617 -9.703094 19.887505 8.45356 -21.004265 17.609858 -17.690844 -6.476467 29.598518 -14.935221 -10.299728 -12.7997675 40.342815 22.966022 26.611336 4.143509 34.239902 4.1962357 6.4079547 -31.455261 0.7543441 8.492118 17.318941 11.570485	Alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-) is an organophosphate oxoanion that is the dianion of alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.
135398568	-1.1258197 6.486141 -2.8458865 0.5903479 -0.56226903 -2.9817636 -4.010152 2.1004453 0.91542053 1.2028248 2.3442626 -4.981585 0.47502446 7.23809 -0.45255148 -0.7272839 0.56476486 1.5161345 -8.724662 2.7943213 -3.6954021 -3.107394 -3.6347675 -2.464649 -3.644001 0.7589657 -0.529775 1.9037118 -0.17153668 -2.3545287 0.86464345 -0.66450053 2.931337 5.2327514 4.5849924 3.802373 -0.3788017 0.7423004 0.1650496 -2.0187364 1.151816 -0.60837126 -2.5926316 -2.7588115 -2.2748244 -0.11071192 1.56532 1.3800163 0.34882826 1.2310392 3.0951836 -1.8874366 1.0994205 2.9016304 0.011141449 -1.8637234 1.5816098 -2.8001487 -3.6840994 -1.2929885 -0.5965114 0.86268747 1.1821291 1.7500693 -2.1982872 -0.7392947 0.55249304 5.590253 -1.8377297 0.18129015 1.3680685 1.100525 -4.6319604 -3.8013473 -0.3915466 -0.71510386 -2.011077 4.6812844 5.279152 3.929258 0.10550673 -4.8447285 2.295635 3.6843452 -0.80412424 0.41927528 3.2809668 1.4733185 3.5164406 -4.071435 -2.081947 -1.3012794 0.90688974 -0.5693147 -2.2044754 3.848828 0.46333867 -1.5145488 -1.3143479 0.56216323 0.22357136 -2.872889 -5.664704 -1.2740628 4.72615 -1.7301538 3.2523012 1.8254261 -0.89185894 2.6842253 -2.368259 -2.2446284 -2.6510632 -3.2628345 6.7057767 -2.0279841 1.8420118 -0.8258314 2.842969 4.600112 3.258687 -1.2329154 -8.94143 -2.2309656 4.1928854 -1.7157848 7.4765177 0.90759313 0.28928664 5.0438128 3.7525434 0.052045472 -6.4914665 1.5941563 9.581173 0.80121833 3.202193 -0.2173574 6.5315146 6.796302 0.13065943 -3.9057212 0.84659785 5.8514547 4.4866867 -0.0006413162 -2.7611225 5.5603633 -4.6314073 0.5583601 3.2537782 1.8094037 -12.224207 -1.044948 -1.547755 -2.2968678 8.993239 1.8859365 1.2974641 -5.4222336 -0.22613886 0.33863425 -7.370694 -1.7676888 3.3011608 -4.931355 5.8413935 2.5975392 -0.388024 -1.1640464 -1.7091241 -2.854278 4.256204 -4.8564305 2.2218566 -0.8452077 2.7205658 1.907762 2.6463015 3.57673 -0.25894672 -2.444607 -0.66799724 -2.2514348 5.329817 -4.7331862 -0.97696877 2.807117 2.9332476 -2.6633575 6.711011 3.169765 -0.9228866 -1.846896 -4.306185 2.1958559 0.7882949 -2.371262 -0.609044 -1.5397197 2.076074 -5.0452847 3.1514297 4.0845394 1.121005 3.2149518 1.3893628 -3.8307388 3.9002674 1.9413472 1.9187995 6.7812643 3.8385072 4.098082 5.4356713 1.8814926 2.096295 2.9656672 -2.4139447 -0.98382616 1.407006 -10.60633 -2.8012784 0.21042153 -6.246348 -3.7718883 2.7920551 -5.7145357 1.0945998 -4.2330885 -2.6422966 2.5550756 0.021845102 -1.4273266 0.50365984 -0.107250966 2.8146436 0.29916146 4.3059483 -0.282332 2.4662347 -6.2070913 -3.6006231 -0.34975785 0.64348143 -2.5118394 2.62802 0.80460894 1.6565624 1.4472171 5.231242 1.2169883 1.3649625 3.3672006 -1.0086291 1.1885492 2.30955 -6.0765815 0.44836843 -2.392202 -1.957249 -3.5394933 -4.888422 3.2332845 -4.463401 0.5649747 1.0938156 0.6793249 1.8256968 1.4457722 0.7028381 3.3351743 -0.19318491 1.3203791 3.9939675 -1.1422282 4.144147 0.1150937 0.09868403 -2.2424839 -1.521987 -3.0641503 -0.55582273 1.8316457 3.8419049 -4.123737 -2.1828473 1.1493464 2.132117 -2.6186373 -0.42704535 -1.8886427 5.6270013 -1.8258271 -0.29906785 -3.3892894 0.98108786 -0.20663095 -0.17585424 1.3070116	2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol is a dihydropterin that is 7,8-dihydropteridin-4-ol substituted at positions 2 and 6 by amino and hydroxymethyl groups respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one.
12126	-0.4566189 2.9688985 -1.0887603 -2.0118642 -0.02484253 -3.5066612 -3.2404602 2.0251622 -2.1384377 1.1875838 3.0633047 -3.492744 0.42019922 2.553014 1.9419785 -1.1180112 1.4043192 0.29736853 -4.893211 2.8257148 -2.4168591 -1.5188687 0.048275895 -4.181238 -0.34491616 -0.5789923 -0.96866864 3.5806317 -2.2681766 -3.4888232 -0.3859738 -0.8926916 1.065469 2.8671427 0.086825445 3.1945167 1.0903211 2.2626114 0.3710368 0.67636406 -2.3630953 2.8064692 0.36877334 -2.961456 -0.865017 -1.419865 3.192721 -1.5205686 -0.6096343 2.3140242 4.261639 0.10596959 1.4280384 1.9950348 0.13784568 -1.06371 -1.8125328 -3.0183892 -2.0421045 -0.27780998 0.034744654 -1.854901 -0.75335675 2.3863933 -0.37587696 1.2547821 0.3216201 -1.1395233 0.29076087 2.0664694 0.8843706 0.7976073 -1.6776243 0.95764273 -1.6737107 -0.9080504 -2.9557376 2.889191 2.1625192 3.2667184 0.880412 -1.9349433 0.5288153 0.4986412 -0.5760819 -1.1158324 0.0138520375 -0.3940335 4.379763 -0.59223723 -1.0190715 -2.1928234 0.2254653 1.2038131 1.467852 0.5249834 1.1250248 -1.096495 -2.357957 -0.08422117 -1.5104498 -1.7044091 -2.7548895 -1.1576089 0.41349712 0.9210377 0.24381554 -2.901887 -0.35070413 2.2333596 -0.34961125 -2.2426322 -3.1144986 -0.9570912 2.3868902 -1.2317197 1.8341337 1.6429197 0.69862485 2.5986938 1.3474412 -0.99057186 -2.1700506 -1.0361552 3.9342566 -3.3243358 3.3548708 3.4525206 0.28937933 0.8350817 3.3664706 0.7342738 -4.4543314 2.0786877 3.312205 2.4622335 -1.2943673 -1.3129215 2.1213958 2.693168 -1.7925341 -0.058413327 -1.2034806 1.1099709 5.516412 -5.129937 -1.0061492 1.2099742 -2.55256 2.3846729 3.7664084 -2.1393576 -5.373757 1.0702133 0.116982475 0.5539205 2.8810544 0.829083 2.5523307 -3.4559045 -2.3671467 -0.8849261 -1.9228417 -1.2270766 3.26087 -2.448297 5.4737945 2.817136 -3.4087188 -1.226639 1.0999196 -0.06910071 2.9210937 -0.11889499 1.1243383 -1.5988554 3.401469 1.4696369 -2.8677232 -0.83784884 3.4352658 0.14304468 -3.6743257 -0.30966663 2.0436845 0.57756865 -3.5629792 1.4520494 -0.80510235 0.69439197 2.9613254 -0.6866011 0.20968127 -0.51551425 -2.493652 -1.5303502 2.0257454 0.11662826 -0.26396593 -0.5326587 -1.4028292 -3.6501093 0.026566163 2.383609 -0.73742926 0.3619878 0.7271254 -1.1090361 2.5984287 2.2848048 -1.6172967 2.968794 1.4131436 -0.46874014 3.6793973 0.8163412 -2.2243018 0.81169987 1.5756724 -1.4852965 1.1506702 -2.1205192 -4.9758215 -0.7271818 -5.0981984 0.7888213 1.8947406 0.34589544 0.18147048 -1.3516827 1.307244 4.9584117 0.29369956 -2.586504 -1.2010608 0.713155 0.036054373 -0.122918114 -0.047483027 -0.95680374 0.4051438 -1.3327827 -0.609413 0.50118375 -1.0735447 -2.5125387 2.9202268 0.035084173 -2.483781 1.4384042 1.7717212 2.7936056 2.3500473 -1.1301868 -2.468561 -0.07709861 1.8660165 -2.1377795 0.4130376 -3.3685298 -0.6666572 -1.4004196 -3.4201741 0.42501673 -2.7409163 -0.7139948 -0.5608049 0.17747825 0.74982715 1.285089 0.88774717 -1.3231752 1.6304246 4.036714 5.4880853 -1.7221289 0.5399823 1.6255015 0.544072 -0.32421476 -3.4098568 -3.2755327 -1.9235307 3.026942 2.4715033 -1.1588336 2.7166646 -1.2588902 2.216578 -0.016145678 2.1345806 0.97384983 3.9048564 -1.5822557 1.36356 -2.9009051 0.5531797 0.0296093 0.95799273 3.6873972	3-ethoxybenzoic acid is an ethoxybenzoic acid carrying an ethoxy substituent at position 3. It derives from a benzoic acid. It is a conjugate acid of a 3-ethoxybenzoate.
2334	-2.214101 4.366901 -5.3237944 -4.5243154 -4.286421 -8.830621 -1.0686356 4.7997475 1.9013529 -1.1015917 0.019482464 -7.508863 0.6837455 2.236731 2.7950497 -1.138663 4.87914 -0.3469402 -9.246178 7.933778 -2.0890448 -10.705983 -0.0661529 -10.611094 1.2468708 -2.853931 2.8476727 3.7367537 -4.510851 -6.459278 0.19002599 -3.1309173 3.631734 8.73448 2.6163392 10.959881 2.3967478 4.1746926 2.5782547 6.812849 -5.6800723 5.5063205 -0.15095264 -5.696029 -1.8429512 1.8477927 3.0235164 -0.24129102 -2.6333632 6.4605575 7.610344 0.84959364 1.0817254 6.7581367 2.1663463 -0.25965518 -4.380375 -2.6936457 0.69093364 -2.7656167 0.9455072 -6.4003983 0.15581532 4.3149986 -7.236642 5.161153 3.483266 3.645158 -0.8319299 4.711617 7.068358 1.2014481 -6.614374 -4.0940847 -5.1225996 -4.1185584 -9.274008 3.5517805 7.145294 8.908129 -1.4294178 -7.4192343 -0.7250544 4.1336136 3.6580935 -3.8625717 -5.8885803 2.825049 4.6325855 -0.5083835 -2.8690882 -0.11503737 0.03199768 5.5968184 0.55815417 2.1288502 3.9068384 -3.8255682 -6.783533 -0.82285523 2.2350028 -6.9363174 -8.1506815 -3.1332836 -1.4597585 -2.1821043 -3.355913 -0.88907397 -2.1993911 0.62224597 0.02322711 -0.5341379 -3.8647194 -2.197095 2.1320848 -3.3768249 4.135518 6.154392 1.373532 8.917955 2.5427399 -1.5315415 -3.17449 -3.559818 2.9453917 -1.6689095 9.924244 5.8606977 -4.3114257 1.0444696 6.3184443 5.0104246 -12.616399 5.904641 9.096058 3.3651633 -1.3764431 -2.0543938 14.222162 7.649793 -2.340406 -2.6329508 -6.0447845 2.526163 9.794554 -11.843178 -4.6768312 3.8853564 -4.253131 2.7855098 2.6851351 -2.5381603 -9.506549 1.5959107 1.7253127 -0.13704944 11.749317 2.7015114 3.867317 -4.6503253 -8.120206 -1.4887834 -1.1526705 -1.4606164 4.202559 -8.237648 12.226777 4.2619696 -7.332989 -1.886703 2.2272904 2.6691287 8.111124 -0.9300935 -1.5752233 2.7988207 9.765333 7.741344 -1.7679368 -0.59277064 6.0443387 -6.274497 -8.575237 1.0933208 1.8551 -0.8210279 -6.774908 1.6512256 0.6212246 1.8477541 6.951869 2.749282 3.3140948 1.0584517 -6.0366564 -2.6902525 4.772037 -1.622588 0.7967632 -3.1804934 -6.517777 -3.1392775 -1.6345174 6.628076 -5.3123136 -0.33344725 7.426321 -3.5701675 6.008466 6.714748 0.15100868 4.361509 1.2238301 -0.395363 9.61055 -0.36799347 -5.639769 -0.818735 6.830899 -1.3474553 -1.5134728 5.0196104 -10.85615 5.3925457 -8.320101 0.17893344 -0.034046948 4.484241 0.53530777 -1.613909 3.9308844 9.642176 -3.7557876 -4.1873083 -0.06624899 -0.48813543 0.04254198 -0.31306484 -4.0274587 -1.4325508 0.3168056 -1.6820016 -5.1720953 1.5628148 1.557829 -7.734359 4.1026564 1.9286101 -3.9339185 -0.96057314 7.463735 4.141166 0.15853596 0.13594341 -3.7621646 -1.6610006 7.315156 -5.349471 5.1138425 -5.7426434 -2.0162232 -8.052634 -2.5281513 -0.83874744 -5.681684 0.45988488 5.4262815 2.0335183 1.2470484 -2.2891645 1.6418369 2.448566 5.1141934 11.73638 4.9076114 -1.8746502 -1.4060004 1.6084107 -2.5543504 -1.5092716 -6.3995533 2.2624466 3.0392933 3.0755599 3.0549386 -4.8606844 2.9007807 1.5439154 1.7518173 -1.9255598 7.0740967 -5.59475 4.8045506 -3.5826428 -1.614764 -8.319467 3.204725 -1.9012897 6.962922 7.055829	Mellitic acid is a benzene-derived hexacarboxylic acid in which each carbon of benzene carries a carboxy substituent. It is a conjugate acid of a mellitic acid hexaanion.
22183158	2.5369387 3.2413452 1.4834135 -6.308652 1.4518555 -4.8901124 -1.8005979 5.1997375 -5.0438094 2.9684634 4.18884 -7.991698 -0.0068267435 -3.294505 -2.3109608 -3.9203336 -2.3641548 3.5812764 -7.171657 -0.10781377 -6.297871 -4.463402 0.04024659 -11.481632 -1.8741658 6.2934856 1.31635 6.775824 -4.6317644 -5.0501747 0.21413377 -5.371804 -1.3447955 5.376657 5.3062873 5.01751 -4.1571703 11.860983 -2.5275185 7.604024 -3.0554364 -7.3168807 -0.20099029 -1.0312004 -8.42454 0.2830181 -2.3824646 2.4433012 -0.5145574 5.8847117 6.217507 3.514194 4.93323 4.925771 3.9938178 -5.6508665 2.9425435 -1.3515083 0.31483653 -2.5530787 -0.9205757 -9.564762 1.8311267 9.948052 5.311546 0.47366264 0.04291354 -1.7138141 2.3984654 -1.6734666 0.23611222 -1.1874799 -4.3902874 4.62965 -2.9415255 0.47735482 -0.3829953 4.154333 0.82009155 1.3551556 -6.352268 -2.6481612 0.35358608 5.3751836 2.3334727 -1.7069573 2.9912555 3.4846978 9.102719 -3.54678 1.5824925 5.9296284 3.2552779 -0.9325846 0.3021997 0.103842914 0.56787884 -0.51382387 3.7857208 5.694475 4.9647055 3.6019673 -4.482363 -1.859008 -7.274718 4.1062236 0.42777765 1.9019622 2.349819 7.5357423 -4.4288616 4.18366 -7.1386814 -1.0285448 1.7514626 -1.2643056 -0.19243008 3.2356021 5.271583 7.3714924 9.801599 2.887951 -6.4985714 -1.2477349 1.8356975 -10.427908 5.7059646 9.20232 0.37493756 3.879453 10.008595 -5.7847996 -3.9579067 3.448867 5.1745934 -2.5441482 3.5592022 2.1495137 12.074335 -1.6158481 -6.1360126 0.494654 -0.31808862 5.016719 9.493992 -12.115616 -3.3012578 8.362706 -5.4029202 1.8111004 2.3611896 -0.11489946 -6.3224835 2.0872748 -4.160056 2.8653088 5.975591 8.364326 11.141652 0.13848278 -8.495133 2.137689 -4.304751 -6.860698 6.1035953 -0.46689758 5.3812046 6.9820185 -3.9363067 6.2628226 2.7189877 7.7664037 -0.65232056 0.95605946 -1.9453677 -0.50781095 10.970196 4.8888655 -9.473115 -12.304743 2.080515 1.0720513 -4.4839096 1.4709115 5.9634514 3.3601568 -2.8923335 1.3731525 5.2905912 8.396929 2.9912086 11.371259 -3.2058022 0.13505226 -1.8263841 1.6581511 1.0574791 5.7108135 3.9942825 0.49371207 -6.308823 -1.0605941 2.983711 3.8337045 1.5022912 -6.7208056 1.0833557 0.38738573 0.95487887 1.6454663 -3.0289657 -1.0010996 4.0416903 -6.9856253 0.29134005 -1.5593756 -6.892612 -2.4405684 6.4947143 -3.2910314 -2.7546504 4.7996054 -3.7501016 4.4329424 -15.781583 1.2081316 -3.7300546 0.8467766 -6.2617908 6.0705757 -0.30811268 2.053894 -4.8585663 -4.089526 2.0504105 -0.0005805772 9.697947 -0.088596135 -3.3791423 1.0522771 0.13211142 -2.4449377 2.7766883 -2.5502853 4.6697907 2.5416465 1.6257677 -1.4064683 -4.1211624 5.1311655 6.0113654 -0.030685633 -1.5254345 2.7725718 0.084480986 -2.3177633 5.8717327 -6.0545535 -5.254828 -3.3013797 2.0450282 -5.205751 0.32170632 -3.8950362 4.456232 1.1355168 0.3982428 -5.9490476 7.0685177 -2.7048728 -3.9190452 -3.1299434 1.8030083 3.0405836 1.6052061 7.8965697 -2.60532 -3.9196339 4.8184195 -3.9393501 -5.131336 -1.0950426 -2.347315 -2.3454592 7.713387 2.84527 1.7148882 -0.5281704 4.7775474 3.2756758 8.058681 2.622717 5.390231 -1.5204319 1.7660815 -8.236364 3.8909907 -0.17240638 4.3911967 4.9291778	3-hydroxyoctadecanoate is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxyoctadecanoic acid (3-hydroxystearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 3-hydroxy fatty acid anion. It derives from an octadecanoate. It is a conjugate base of a 3-hydroxyoctadecanoic acid.
11355692	-0.040076703 4.313131 -2.0927024 -1.1612034 -3.5398045 -1.0951667 -1.8918704 1.5629005 -1.825703 4.1510625 5.148283 -1.6569773 1.9374188 4.4400797 1.4103168 -1.326159 5.2487392 -1.1178184 -6.1518745 2.3278716 -2.461805 -4.264475 -3.0721664 -0.34837505 -3.4132297 -1.3946264 0.660444 4.026042 -0.73996603 -2.875058 -1.2405484 -1.8354782 0.29186136 3.6671245 4.2334146 3.2043703 0.6855762 2.5300305 -0.004353557 0.82207406 -0.8700726 -1.2745452 2.8181956 -1.9533945 -1.41025 -0.38294616 1.5551951 -1.5765018 -2.2427568 0.95862675 4.034946 -1.0116991 2.4919798 1.4253367 0.4303927 3.5244806 -2.1353345 0.93995416 -1.0422552 -0.41846398 2.249292 0.25598136 -1.3746877 3.7713404 -1.8082991 1.9098325 1.9045477 2.7261496 1.4247051 -2.1851194 0.5017976 1.9835919 -3.1656535 0.49581543 0.1416865 0.58813393 -2.544345 4.42264 3.0073638 4.45191 -2.1352487 -2.0040727 1.0306618 3.9720929 0.6026327 -2.6164389 -0.82977533 -1.9698315 4.4307494 -1.8550216 -0.8950209 1.1022416 -0.1030947 1.3541031 -2.3752923 1.3193449 1.0573217 -0.6502843 -2.3540757 -0.19772488 1.3647417 -2.899315 -3.9681478 -1.1836036 1.9540342 0.08145727 -0.0039958786 -2.7114813 -0.1508675 1.5585126 -3.6944966 -0.59133875 -1.3846754 -0.9669346 0.32553276 -0.19727233 -1.3422432 -1.2059935 1.3687391 2.474894 0.5403658 -0.24718931 -1.723777 -1.5161449 2.38209 -3.9301891 2.5510302 0.7017426 -1.3191109 1.2606872 1.3480661 -1.1430176 -4.3093257 0.21181023 3.4984827 0.1975048 1.1648307 -1.1480438 4.119069 3.7197607 0.1812393 -0.35256135 -0.69360316 2.6823344 1.8407602 -2.1928003 -3.3017547 2.404815 -2.7804942 -1.3848041 0.4442197 -0.6751206 -5.5704856 1.9272865 0.58000124 -0.30920535 1.6335566 1.6040025 1.0318227 -2.8498676 -0.81579864 2.3648224 -1.6633738 -0.37422785 0.53791595 -1.0230961 3.3501804 1.9914048 -3.0393188 -2.1607492 -1.5467302 1.8255067 1.0821913 -2.0575337 0.6369331 -1.5007563 2.3762393 -0.06612589 0.1161692 1.2752222 -0.060827766 -0.32229236 -3.2698922 -0.2577841 1.836111 -1.0220952 -5.6583366 1.4134582 0.43404362 -0.42449215 4.252659 2.4659836 1.5356122 -1.7856656 0.06438428 1.3421162 4.990399 -0.83018833 1.5850593 1.303159 -0.91091585 -2.36377 2.247653 2.5670867 -0.22057319 0.6756329 1.3904634 -1.7062173 2.819532 1.8781956 0.274214 3.0382316 1.1174548 -2.8130074 2.750713 -1.8400819 -0.30214643 -0.5587844 0.8682406 1.3556322 1.3317866 0.079509735 -0.8535056 0.90437126 -2.7891786 -0.16049892 0.30372024 -0.69718236 -0.48633724 -0.123394966 -0.23929566 0.9817803 2.1754954 -1.6172109 0.55180824 -0.04641053 -0.18433072 -1.4691116 -0.55089134 -3.1494172 -0.84647024 -1.5182284 -1.2882051 -0.83727145 -1.5553677 -0.9125085 -0.6027683 0.51750547 -2.38624 0.29569113 2.1459498 1.1651129 1.0479584 1.5988148 0.17168921 -0.37455302 3.0766978 -1.1563178 1.5834736 -0.5465478 -2.0640824 -1.0172722 -3.3977478 -0.8974103 -3.1979425 -0.98433733 3.396991 0.19294539 2.1028411 0.37131095 -0.18359774 -0.37179947 -0.8328834 3.6739902 0.4250657 -1.4118997 1.8439218 4.891279 1.5376217 -2.7499552 -6.5971155 -1.7198417 -3.0085535 2.7089028 1.9828515 -2.2532384 -2.9649606 0.65853596 2.68152 1.9547588 0.8229138 -1.1210177 4.4477572 1.330122 -0.7933394 -1.1799562 1.805048 -0.19169123 -0.07558333 2.1838331	Myrothenone A is an alicyclic ketone which is 3-oxocyclopent-1-ene substituted by a formamido group at position 1 as well as vinyl and hydroxy groups at position 4. It is isolated from a marine derived fungus Myrothecium sp. and acts as an inhibitor of tyrosinase enzyme (EC 1.14.18.1). It has a role as a metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of formamides, a tertiary alcohol, an alicyclic ketone and a tertiary alpha-hydroxy ketone.
228215	-0.26085013 1.5643153 -0.36124384 -2.0545805 1.3022988 -3.8137505 -0.6983767 1.515493 -2.358387 1.61217 1.6357912 -4.942806 0.33729517 -0.015562385 -0.51244473 -1.0122207 -0.6255343 -0.87901795 -5.1861634 2.2684953 -3.4606345 -2.875006 -2.0370965 -5.36087 -1.2578554 3.5458522 0.19938049 3.1753426 -2.502083 -3.869173 -0.6026058 -1.3194951 0.7520626 4.340264 2.9775817 2.1813726 -3.6479886 4.320454 0.5282797 4.0619125 -0.72764343 -1.6032698 -0.030905873 1.0384095 -4.444425 -0.053651094 -0.20344627 0.92445904 -1.0577749 2.5291631 2.1940124 0.2575404 0.9846314 2.3744264 2.8663995 -1.3721708 1.0880587 0.37067637 0.020447329 -1.9550927 -1.889708 -4.404759 2.7017877 6.183951 -1.6432827 1.2072544 0.25429076 1.3467256 -1.3874207 0.58188874 0.7789217 1.358611 -2.9866147 0.57548696 -1.5472021 -0.45691988 -1.471913 0.26199526 -0.32111004 1.2770939 -3.8359616 -0.27313203 -0.47860557 3.3556385 1.4959849 -1.9483471 -0.6123109 1.5935005 2.563305 -0.39103776 -0.62962717 2.0834575 0.87469697 1.8320849 -0.40970016 -0.08507982 -0.36209738 -1.2007378 0.2403677 1.9486883 1.5245081 2.6187718 -0.5819669 -0.35166135 -1.9324087 -0.019531406 0.09368758 1.4237697 -0.2460498 2.952724 -1.4545137 -0.34977126 -3.746014 -0.3143024 -0.8615517 -1.8229609 1.177055 1.7009138 2.8330095 3.4434109 1.3247207 2.1054597 -2.69625 -0.60034204 0.90070206 -3.050661 4.3916636 3.3235831 -1.0557318 0.40986803 4.4373364 -0.28646326 -1.8890138 3.109123 2.0646982 -0.56362253 -0.49249154 1.2271276 5.968808 0.14307688 -1.3607779 0.35569137 0.8222836 3.3131752 5.6783295 -4.216539 -2.2671838 3.9557376 -3.0789702 1.2488438 0.5113225 -0.26085126 -2.8251557 1.5186434 -1.0426408 0.70579624 1.9858607 3.2841098 4.044553 -1.2334415 -4.4752274 0.904907 -1.3652086 -3.3228006 1.2440883 -1.7661556 3.966123 3.8994882 -1.9149482 1.2009691 -0.4012821 2.3476276 0.10421826 0.5336678 -0.15460882 -1.2930517 6.9230814 2.8912282 -4.5838823 -5.825174 2.3414853 -1.2676154 -2.44609 0.0045910776 3.8419838 2.7594287 -2.2966344 -1.7556901 2.7784188 2.836407 3.23565 3.6539402 0.3794263 -2.7044194 -1.5218042 1.3030043 -0.33341438 1.5058513 2.3727372 -1.4603754 -3.3940256 -1.3529707 0.8923094 1.6241913 -0.66541255 -1.7568536 1.5570763 0.0618338 1.9999845 0.5680687 -0.94705033 0.5561013 0.74547946 -1.2911961 2.1957228 1.1387813 -3.4692857 0.08087668 3.1632285 -0.7244302 -1.6333095 2.1038563 -2.1410866 2.2462394 -7.600781 0.5871795 -2.4228308 0.24297294 -3.035713 2.927701 0.67349595 2.585244 -3.3404188 -2.0871885 0.491456 0.9545144 3.000134 -0.16923757 -0.2390674 -0.18709968 0.741793 0.24146713 1.5870767 -0.65600204 0.27955434 -1.3850522 1.3420252 -2.1248813 -2.3090687 1.1305908 2.9206872 0.3557837 -1.079242 1.5528928 -0.6848393 -0.025404926 3.5956068 -4.375856 -0.98266757 -0.18483445 0.8519118 -2.7071621 -2.0689192 -2.1701877 2.062532 0.7609118 3.7241056 -0.5255366 4.198777 -1.181714 -1.856326 -1.163387 2.7222266 3.0051093 2.7366562 0.9232504 -0.8317242 -1.3257937 0.4011473 -2.9592123 -2.769535 -1.7665777 -0.8004866 0.6537932 3.6528778 0.14222115 0.9973035 0.6829024 2.4676912 0.87325996 5.6211653 -0.0821155 2.2981691 -1.5617278 -0.26449263 -3.506377 0.97540754 0.5914097 2.4768314 1.1655259	Dihomomethionine is a sulfur-containing amino acid consisting of 2-aminohexanoic acid having a methylthio substituent at the 6-position. It is a sulfur-containing amino acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a dihomomethionine zwitterion.
442679	-3.5142417 11.081323 -8.0626955 -8.864469 -1.6795571 -25.491055 -8.779767 7.702254 8.873052 3.6666782 20.030792 -18.577036 2.4464679 27.153713 20.014547 2.7769754 22.489992 2.600437 -39.311417 14.028016 -6.7573533 -25.843054 -0.56675965 -13.524209 1.3481073 -4.323556 2.4041295 28.080006 -5.7933025 -7.408961 0.94994354 -7.8196692 11.643809 16.40927 8.751136 8.605216 1.0514818 9.304279 4.1539845 -5.9539084 -8.0449705 5.300237 -3.1631918 -21.09845 5.541817 -9.056386 19.156878 -8.391131 6.140086 28.217022 18.517765 -1.1880053 11.269117 12.345733 1.8637229 9.397362 -24.13473 -5.241577 -6.947362 -3.3088834 -4.683775 -13.538703 -5.3064785 7.9745836 -5.80895 -4.527528 10.450324 8.96853 -2.8208582 15.253544 11.245639 -5.4535546 -3.5549026 5.0811124 -6.297308 -16.04286 -26.729073 29.146416 23.208723 24.022081 -3.652973 -15.416812 -2.280039 1.9284911 2.1532466 -7.740096 -2.494882 -7.5435557 28.849602 -9.347239 -4.072794 -12.80934 -4.6360354 3.8799238 2.2777405 3.4263818 9.73186 0.6813377 -14.718509 -4.4872866 6.628811 -22.844995 -28.41519 -7.5874376 17.368542 3.4760644 -6.4444475 -12.296849 3.3477764 -7.888407 -10.962372 -3.7933831 -1.5152258 2.4934008 23.622276 -10.819184 -1.301556 -5.1920958 10.599672 20.215134 12.6177025 0.79610485 -18.20571 -11.810946 22.9778 -20.513638 20.600697 13.570236 -16.175697 9.348328 3.5992396 5.1346874 -27.379362 2.976502 33.894806 18.979475 -4.5914536 -10.641452 16.777538 25.437962 -10.857375 -8.035081 -6.6476893 12.329268 25.664267 -20.100565 -8.500778 5.45378 -21.942802 2.0407114 23.913555 -4.520992 -41.75481 9.661701 -7.0549154 11.187597 26.024836 7.5939584 0.75827414 -18.072659 -15.909783 3.2889462 -4.108387 -8.64087 18.650696 -13.144667 41.973812 15.646624 -13.82591 -17.556648 -0.93190813 9.025899 19.002905 -4.5970936 -1.0152599 -0.73309517 12.323526 9.758254 -9.309259 11.7153015 5.5902414 -8.07482 -31.55987 -9.631854 9.3689165 -9.664266 -13.881385 7.877655 2.1081092 7.5439134 13.725672 3.3966053 5.040679 5.3248916 -20.189741 0.47754842 16.19569 -7.9961333 -1.9332101 -3.7634354 1.1793365 -23.051111 10.221381 16.521374 -1.5805883 -3.1490865 1.3495958 -3.84404 14.184168 8.468265 -1.7813777 12.864904 -3.5004797 -9.324649 5.320001 2.3313653 -2.8173466 7.6028714 4.0133724 -9.84436 6.7012787 -16.59616 -13.544057 4.7691684 -16.18557 -8.049799 10.035356 -4.252277 6.689994 -11.807593 15.910853 19.094933 6.539529 -1.9503168 -10.699116 5.0030913 -1.7722449 1.2216195 -3.935846 -12.711952 -0.79393613 -15.665041 -15.774084 0.80659795 10.136171 -7.258707 6.6619425 -2.1649938 -4.068672 2.6555748 9.719311 19.411259 2.8150964 4.838825 -7.937478 -0.39289922 4.209837 -21.220198 3.1542594 -7.934185 -1.3761293 -18.251654 -10.623196 4.9154754 -17.651684 -1.1108739 2.772988 5.988719 8.314423 10.414346 10.772295 -6.447898 1.1915509 31.356874 25.316605 -4.5078917 11.175245 9.33898 5.4930177 -0.70778066 -27.866283 -16.628632 -12.19338 16.086075 20.612782 -20.66541 3.439383 -5.615661 19.831402 3.0868628 4.0824575 0.57253414 23.35717 -2.6511214 5.053004 -20.522484 12.281039 -13.247656 10.398364 11.640514	Eugeniin is an ellagitannin isolated from the dried flower buds of Eugenia caryophyllata. It exhibits alpha-glucosidase inhibitory activity and antiviral activity against acyclovir and phosphonoacetic acid (PAA)-resistant herpes simplex virus type 1 (HSV-1) as well as the wild-type HSV-1. It has a role as an antifungal agent, an anti-HSV-1 agent, an antineoplastic agent, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a metabolite. It is a lactone, a beta-D-glucoside, an ellagitannin and a gallate ester. It derives from a gallic acid. It is a conjugate acid of a tellimagrandin II(1-).
24778990	7.8809514 16.470549 4.7360296 -12.150782 2.4498978 -12.4631405 -10.305737 5.2840505 -15.764017 12.821985 24.864304 -13.299403 7.853665 4.4037037 2.5847876 -9.277813 5.1041684 13.140558 -26.340868 4.456919 -5.132924 -6.1222982 0.49905497 -18.014263 -13.138034 12.805748 0.8386606 24.048965 -10.973825 -14.837801 0.32328874 -12.5482235 -8.155106 9.409325 25.469843 14.691902 -3.523385 25.746534 -0.94904065 11.489187 -1.26261 -16.87492 -6.191823 -7.2415853 -21.11645 4.78271 1.6523671 3.4933255 -4.584826 7.883866 20.465914 7.7834215 16.221876 9.098874 11.364971 -14.499203 -1.8699657 -0.14067782 -3.145988 -10.198094 0.06523374 -20.750473 1.2869388 25.10445 7.421636 3.6713018 4.4972744 -2.6854296 12.703386 -15.532583 4.5972233 -1.0830868 -10.801676 8.066974 -1.6933992 6.8835487 -10.764129 16.045832 7.62054 7.486075 -9.181436 0.8049726 2.3155336 17.770838 3.8756025 -0.42141402 4.2220535 4.018268 25.377705 -15.74465 2.552289 7.9975376 17.69163 -5.8260765 -6.4525814 -0.13593403 5.7039566 0.92194694 8.984439 11.193479 11.474341 5.6053944 -9.632973 -1.3740808 -21.380615 9.283985 1.1870371 -3.538069 10.4491415 20.690153 -12.388839 2.908506 -24.14154 -7.581735 3.7875886 9.450576 -13.044311 12.080636 13.235319 16.862583 29.379519 0.8313874 -3.0819345 1.7472533 17.143013 -43.900486 23.776154 30.750725 -4.5119433 23.495865 21.726501 -16.367083 -10.941295 8.309122 18.169226 -4.3737335 10.173612 2.9170268 27.53579 7.962272 -9.365265 1.2117183 3.6783597 9.01414 23.583675 -32.179966 -5.3401885 24.887882 -19.147892 -1.0684816 3.6094673 -1.7437919 -23.446253 3.9779127 -8.207864 7.4651213 4.431817 22.420424 33.442894 -6.549146 -21.987389 12.376492 -9.49234 -13.177108 20.855568 0.26266554 8.182461 22.940346 -10.351324 14.47 8.878066 19.847366 -0.64409655 7.093791 -2.022967 1.2327502 31.56281 7.9839997 -16.304089 -16.422995 1.5758425 6.7343974 -10.488109 -4.1352115 15.351438 6.0568542 -9.1567335 0.90716237 8.421198 14.726112 7.094184 27.556047 0.6376648 -4.0356545 3.4287148 6.4724255 9.714963 11.143311 9.396954 6.00482 -8.261794 0.63637537 6.192581 2.8792806 9.773341 -9.270639 1.8594191 -6.9892135 5.904204 0.06306882 -10.1747465 1.6188204 11.9656725 -18.423435 1.645175 -2.6486812 -1.7081906 -7.309375 19.11665 -7.1368666 -7.9552836 17.598719 -13.53702 7.3324375 -35.26306 5.1965504 -16.054626 -2.5435936 -9.037333 11.139343 11.23829 7.1766872 -5.6398206 -14.4507675 7.5836163 2.041821 24.946054 -5.291571 -16.467043 -8.375905 -3.6522827 -2.040572 6.323227 -7.9730954 3.5114415 8.083786 -1.9817843 0.016999144 -6.1642838 22.209932 14.2763405 4.9084005 -0.37748098 1.686918 7.5957866 -7.971547 16.581236 -10.074986 -16.620285 -11.786142 10.074985 -10.962495 -5.651349 -11.355455 12.981755 1.3339862 8.663948 -9.657755 17.066189 -7.0104017 -11.9083185 -3.9863043 4.6537848 3.902797 2.329349 28.116095 -3.61525 -4.699605 16.533981 -9.535868 -9.389322 5.6514993 -9.661788 2.4434068 16.611757 13.6030655 5.789893 -10.467567 12.672582 11.928756 14.416824 6.0113053 12.420471 -4.7427464 12.652262 -8.117906 2.2149422 5.368125 4.5927334 7.9399786	1,2-di-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:6 in which the acyl groups specified at positions 1 and 2 is (9Z,12Z,15Z)-octadecatrienoyl. It derives from an alpha-linolenic acid.
20142310	0.7260441 4.3581457 0.39937615 -5.65325 1.0815388 -4.4594274 -3.447256 4.692127 -3.863142 1.8162749 4.1879206 -4.028861 1.2979841 -1.224643 0.23516005 -4.080238 0.7546704 1.471512 -5.94072 2.1151116 -4.840138 -4.2806225 -0.2896476 -8.029389 0.569823 1.5350609 1.3708944 4.3216906 -3.1816463 -6.2603717 -1.3393369 -4.5124006 0.7884741 4.0146155 1.8769813 4.8902473 0.29631487 6.732177 -0.1513834 5.4859886 -3.6465433 -1.4348829 1.8905381 -2.2891226 -5.0098014 -0.15643851 1.9053763 -0.39147478 -2.2525804 3.5495212 7.1947317 1.7557038 3.7425244 4.5643897 1.0175275 -3.0508726 0.8524303 -3.0137103 -2.353467 -0.7022206 0.2899901 -2.9508753 0.5341959 4.0547295 0.72988456 3.1108782 0.17240293 -0.28649238 0.41621 0.7424331 0.42099607 1.1569313 -4.577032 1.2476407 -3.385266 -0.30517522 -2.6716988 2.376668 2.3022966 3.9155636 -2.456524 -3.748519 -0.1307564 3.3254685 0.34611586 -1.4690495 -0.025071234 0.7028371 5.749514 -1.6792146 -0.19412443 0.67267305 0.56768024 2.6746407 0.28902763 0.6731209 1.9560791 -0.6969992 -2.3357632 1.8078572 0.90549767 0.03111741 -3.9849272 -1.5759851 -2.080467 1.3307267 0.021889055 -3.3860407 1.0333804 4.234504 -3.319533 -0.7128348 -5.1675606 -0.931274 2.6140769 -1.481158 2.2282138 2.5534983 2.249054 5.413441 5.018963 -1.3575853 -3.9105635 -1.6102165 5.1272674 -6.8970885 5.843782 5.961358 1.3596535 2.393116 7.345189 -1.6438166 -5.6538825 4.504396 4.517122 0.9088067 -0.26226503 -2.4442077 6.5233436 2.7347465 -1.6914806 -0.55146927 -1.0299957 3.5028994 8.169693 -8.398254 -2.1458025 4.5753365 -4.367985 1.4396007 4.4718385 -2.3215554 -6.919402 1.3268661 -1.6794033 -0.2948025 4.1242433 2.155771 5.548363 -4.0326624 -6.0079904 0.062560365 -4.649555 -3.417824 4.8899136 -3.2841003 6.9601727 5.0173936 -5.363894 0.7128438 0.9689127 2.1844058 2.7872124 0.8206644 1.2135015 -2.1177514 6.50649 3.1886961 -6.148567 -5.6673493 5.628455 0.31651884 -3.9464731 1.8501338 3.6940844 1.453933 -5.0858417 2.2841973 -0.036163323 3.7564147 4.769603 3.69272 -1.1045398 -1.1524607 -3.8572514 -1.3428698 2.2885277 3.1668553 1.0917134 -0.89807016 -3.75034 -4.9938135 1.7266718 4.3162403 -0.86049545 -2.0524204 2.2164626 -0.005987957 3.2472928 3.2199166 -2.557587 2.6182618 2.6266668 -1.7482144 4.0021634 0.0032633096 -6.2462816 -1.341574 2.4425704 -1.8522847 0.39743853 0.62108475 -6.271606 0.932859 -9.829964 1.8042386 1.945665 -0.40113077 -2.8345397 0.25007135 -0.102396175 4.873356 -2.679331 -3.5829895 -0.18416482 1.0585656 3.11295 -0.9191392 -0.76038605 0.45179328 0.95033723 -2.2672064 -0.5409202 -0.75142586 1.1309617 -1.5819606 3.538831 0.081312954 -4.005493 3.4996119 4.39537 2.6967807 1.2378337 -0.55937654 -2.4339437 -0.9762393 5.357742 -3.5870204 -0.8481178 -5.4327607 0.57889354 -3.7398999 -2.9028423 -0.60114145 -0.6464399 -0.45697016 -1.016247 -0.40509102 4.4946456 0.05469942 0.13117567 -1.5203625 3.8587208 6.392318 4.2515798 -0.12695542 0.61494285 1.1342638 1.8149047 -1.1548538 -5.664092 -2.9091332 -2.4411116 1.7116022 5.135515 0.46319145 3.3886533 -1.2101655 3.6710055 0.35418487 7.036635 1.0216475 4.946459 -1.5766517 1.7925144 -5.65457 2.6753623 0.58285886 2.075398 4.337215	N-octanoylanthranilate is an amidobenzoate that is the conjugate base of N-octanoylanthranilic acid, arising from the deprotonation of the carboxy group. It derives from an anthranilate and an octanoic acid. It is a conjugate base of a N-octanoylanthranilic acid.
70678714	-3.7176476 60.527554 9.570237 -131.59093 -5.749154 -127.79672 -25.054533 44.848457 -65.10046 18.342876 62.236786 -110.54723 4.3626804 -41.13692 -22.26852 -68.08499 -8.228041 -24.795122 -96.52854 54.509186 -112.93798 -62.70763 -49.47417 -99.94432 -52.860092 32.16437 78.783165 70.58719 -57.514267 -100.55136 11.130485 -59.100388 -15.141214 99.78999 54.38192 58.350426 -16.053268 59.254105 -2.8440168 125.84652 -34.061356 -16.444756 -29.519308 -11.64962 -145.04347 -20.219845 7.380306 36.58908 -34.13571 96.83505 83.781586 38.828716 12.60242 65.79455 73.143936 -16.903433 74.79302 22.262993 -19.084364 -40.368984 -1.315299 -63.882614 101.959236 60.897793 -82.19842 55.258156 77.03111 47.97085 -0.27925134 8.107683 1.6903112 90.29141 -117.71219 -4.3128557 -58.667553 -4.6775184 -73.079926 -16.110083 26.663256 103.25002 -115.84647 -56.75439 -57.00354 98.24067 79.971985 -57.101837 7.1462865 64.71762 92.7905 -0.6915914 -21.080961 10.606406 -22.561247 65.845314 -14.275257 30.87167 3.4688377 -5.438472 -63.045856 42.77133 30.986053 26.124273 -61.23298 -55.086014 8.6314335 -51.679222 -47.423283 0.31608412 -20.321568 107.72436 -92.49659 -73.092316 -93.52309 30.227518 28.652206 -37.177494 34.539623 83.38843 31.207325 90.917206 53.032745 -10.551951 -59.209682 -0.24931575 65.7782 -116.84111 153.12509 144.7252 -4.9389963 47.838734 162.53452 3.317826 -101.6972 113.64827 81.15882 -40.166473 -41.76946 -15.64999 171.0967 4.4247594 -27.00994 -59.460445 27.952488 90.958855 116.9842 -149.07817 -24.32318 71.49619 -102.68458 -7.723976 24.884413 -9.210709 -68.08865 47.516647 -14.811531 -28.21955 82.76806 55.18898 108.945816 -62.33456 -136.52272 -0.5398979 -59.03906 -100.76158 38.23155 -95.35154 151.27658 55.1839 -72.63992 5.013727 -50.43755 81.06222 29.729963 24.582481 -11.03493 -62.210793 149.27661 146.95018 -157.90556 -187.06111 95.86426 -23.239859 -53.545498 64.08508 88.59033 39.57889 -42.28483 31.18636 53.88705 101.0332 115.41549 98.25014 25.61755 -69.111916 -40.102722 5.942182 54.15262 47.534046 31.461483 -16.20984 -49.649136 -64.89248 30.680075 85.95639 -22.968744 -33.907394 81.76425 55.23815 67.70913 66.93946 24.107254 3.723407 15.939672 -24.919418 40.34781 60.957504 -102.42137 -3.1103628 45.359245 11.204873 17.743084 31.246883 -70.298744 36.003815 -135.15216 17.786919 -30.042536 36.08327 -96.27193 75.1387 1.3216062 24.560566 -119.643295 -51.272385 56.18505 43.829674 75.61438 -2.994647 -15.947869 18.349287 54.5557 25.284243 -7.8622 -25.891579 37.967686 -51.214092 -2.4130816 -13.224933 -70.44156 39.113014 118.11156 45.572628 -6.2033687 58.675518 -49.701126 8.971677 110.24251 -40.076324 32.94983 -18.492811 30.253956 -82.577866 -35.356236 4.072312 24.324389 24.841219 43.21755 66.043 99.745285 -50.428783 -27.877405 -9.753669 38.478756 64.94661 106.7384 -35.557438 -9.66865 17.906372 -41.5636 -23.520313 -79.39674 16.823578 -12.301815 47.90961 101.794754 4.0318837 2.4977422 17.392311 50.722866 -34.206 146.68979 -13.837908 76.886505 -64.53452 -34.446835 -105.08334 13.917734 7.1348433 62.884537 45.44308	Corticotropin-releasing hormone (human) is a corticotropin-releasing hormone from human/rat composed of Ser, Glu, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Ala, Arg, Ala, Glu, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Met, Glu, Ile and Ile-NH2 residues joined in sequence. It is a corticotropin-releasing hormone and a peptidyl amide.
3035026	6.623177 6.424054 -1.3381498 -5.978831 -3.7485108 -9.042098 -4.4909143 2.0811195 1.3636255 9.220266 6.2309804 -8.356269 -1.8989055 7.487475 1.1084192 -0.34315515 11.010569 -3.3127003 -12.331604 7.947314 -9.195049 -11.61987 -9.1451435 -5.254326 -10.217541 4.9211245 4.881904 16.372692 -1.8488405 -9.150439 0.7473379 1.6499257 -1.1192867 9.505802 12.676589 1.1446956 -2.224701 7.963387 -5.18946 3.4819999 -8.247964 0.8029757 9.672746 -0.39217505 -5.6387267 -2.2903244 3.0263484 0.01365155 -2.677771 8.745582 6.9239826 -3.2674031 7.301474 -0.33822674 5.5906396 5.463088 1.7136675 7.3695226 -1.5822635 -1.9733317 7.4060593 -9.165041 -0.20091712 12.744722 -5.402523 -2.5960748 4.13414 5.932764 3.1438117 -4.95246 -4.914289 5.2387767 -8.788252 1.477037 2.979795 -6.917841 -5.4702115 8.05188 3.7252197 4.6973643 -5.851474 -4.1084557 -2.6676133 9.955786 4.0200124 -9.587393 5.336645 -2.8427596 13.581938 -5.689412 5.042496 -0.9854303 -2.5007207 4.1850095 -2.9360101 5.0066233 -0.048994064 0.16405506 -4.565507 -2.339194 2.8623729 -7.0813274 -11.377535 -0.37624547 7.076247 4.697243 -10.375694 -6.9803386 -6.861678 10.774064 -11.147416 2.3786864 5.5768657 -0.19139317 7.73317 -8.088247 -0.46328396 2.0098672 6.2086244 9.8584 5.173286 2.853285 -5.9766626 -2.5001984 7.306857 -13.140042 12.725196 6.940605 -7.34879 9.645347 6.2332277 2.6126616 -10.758948 4.5102744 10.5128565 0.54374295 6.3658824 3.829099 13.228058 7.7462344 -6.970367 0.6097136 2.0976124 6.4304194 3.854513 -7.035719 -7.924952 8.530944 -7.795628 1.2160276 -1.3551445 -2.3688273 -8.055237 2.906103 4.1022835 -2.6041522 10.058435 6.8400993 10.1301365 -4.397822 -12.949319 0.9059589 -8.178167 -5.9488153 -11.059294 -4.9343867 13.144426 4.095893 -8.365233 -2.718988 -1.9402426 4.9515967 2.7220583 2.7510352 -3.5075574 -3.5085394 4.3647676 12.956765 -5.4027185 -0.6651942 -0.7615154 5.5613933 -8.434001 2.6391716 7.2008133 2.0303802 -1.1105467 -2.4064112 4.4287624 6.1256876 9.790452 9.34951 4.9230165 -7.7563066 1.7693305 3.9409676 7.3813143 3.1463084 3.9628026 3.734379 2.481403 1.7238868 7.00601 9.3732 4.257055 3.753815 4.173487 0.7723735 2.984508 7.924003 1.3342859 -1.3259271 -6.515802 -7.242121 2.4798508 4.3059273 -1.581567 -5.1513987 0.19016209 -0.7569016 4.09197 -4.7397084 -5.2160196 3.0975068 -1.4590852 -7.1690927 -6.3505583 3.311336 -2.618878 7.399159 0.040784914 -1.5872251 0.67554104 -0.668159 2.3187387 4.328844 6.935868 1.430268 -1.5444318 -7.6465907 -5.6014447 -1.2709316 -4.3541875 2.6098502 -3.8975701 -1.9103868 -1.6370033 3.4748375 -3.9457197 -5.5420723 6.9857073 1.1741879 -3.708523 4.5795507 -0.41491425 8.337553 8.319908 -5.54608 -1.0336558 2.4954274 -5.5383987 -1.3713163 -4.3139563 0.73941016 -4.0710135 -3.2251427 2.810286 -2.6309845 7.7369027 -2.9023054 -3.740447 -1.6082706 -1.4804842 5.9813995 11.255855 0.06493826 -2.8943763 -4.1760855 -2.8327272 -6.857934 -9.1862755 -2.9865634 3.3039465 0.0211498 2.6146543 -9.129622 -12.23787 -2.847154 12.051392 2.8221393 5.508185 -4.3951607 15.809356 -0.57593346 -4.6481986 -15.190405 2.7267666 -2.5884478 5.0790462 6.629779	Glycodeoxycholic acid is a bile acid glycine conjugate of deoxycholic acid. It has a role as a human metabolite. It derives from a deoxycholic acid. It is a conjugate acid of a glycodeoxycholate.
71728419	3.9422088 8.461908 1.6971161 -4.645371 -1.9761741 -7.0426445 -5.210788 3.0462704 -6.432338 6.9214005 8.316641 -5.623273 2.189301 2.5175128 1.4366735 -4.231704 3.9248564 3.9481516 -12.486928 3.5395448 -3.9931333 -5.109682 -2.9778316 -9.3795185 -6.2515054 7.190084 3.5006096 11.515916 -3.7586076 -6.7225685 -0.5454352 -5.9425693 -2.444102 6.27868 13.146597 5.1565933 -1.0105227 8.68431 -2.0498686 4.4929147 -0.2485553 -6.1718254 0.27605638 -0.170827 -8.4755 1.6727113 -0.8930273 2.1344004 -1.973994 5.0819263 7.8485594 3.3613896 7.478873 5.32443 3.8378448 -4.7070136 -0.5736907 0.43887144 0.062280566 -4.1505485 0.7603706 -8.772628 -0.7993433 10.302607 2.4936614 -0.35875833 2.784111 -0.27263853 4.483437 -8.4276 3.5483356 0.49870718 -6.0513744 1.5829667 -1.5078596 2.1485019 -5.069567 7.5042944 1.9875709 1.215102 -5.263411 -0.9987112 2.5633743 7.691605 1.9373515 -2.006869 0.1636466 0.39071596 8.728865 -6.655817 2.272195 3.6748774 6.317565 -2.0804305 -2.3407474 0.56637454 -0.106430456 0.56656456 1.7557694 1.7581861 5.1093874 0.15181729 -6.237301 -2.1848197 -4.437076 5.389763 -0.95571333 0.9529115 3.663882 6.609857 -5.740682 0.9882348 -9.62634 -4.0397096 1.2090518 0.032828376 -5.665597 4.9380946 6.708729 8.790865 11.769252 1.4234368 -0.23248342 0.86349916 7.2480745 -16.930605 9.269763 11.511053 -5.4049845 8.051048 9.56034 -5.150922 -4.8509517 3.2790885 8.773457 -3.784262 3.6160772 0.827067 11.63901 3.2842772 -1.9336545 0.51735586 2.5462222 6.9453955 9.425527 -12.410084 -2.9170537 9.102723 -7.8569193 -0.71902525 -0.4705348 -1.415645 -10.488578 2.358308 -1.9141128 1.0461234 2.5510104 8.717093 12.865406 -3.3759687 -11.740447 5.5974207 -1.279369 -6.270349 7.1706295 -0.46477637 5.6085052 8.695448 -4.4110503 5.126146 0.040886134 8.669062 -0.20262286 1.453201 -2.087214 1.1720173 10.897654 4.493257 -4.8807435 -6.097377 0.31890318 2.7128103 -7.160104 0.48699313 6.1800623 2.2961066 -3.2808213 -2.8733046 5.111738 6.5923114 2.8851023 10.518085 -0.24306214 -1.4889381 1.5550773 5.541027 5.004039 3.507937 4.945084 1.7895511 -0.8140925 0.7931295 2.522159 2.1776469 3.929856 -4.6391907 0.3582654 -4.545463 2.615462 -1.5082791 -1.5512644 0.91507936 4.903596 -9.103338 2.571133 -1.8649888 -0.69782114 -5.4386377 5.219704 -3.8977346 -2.2436538 5.5110917 -3.8991024 5.307103 -14.034207 1.9342667 -7.73742 -0.16381885 -4.5883675 5.8764443 2.9535756 0.8873298 -0.20933771 -3.4838047 3.0894642 -1.81655 9.669989 -3.2986875 -7.350012 -6.3213034 -1.9564606 -2.3864474 1.1571132 -4.2667465 3.440305 3.8165329 -2.1920958 -1.6037637 -4.7917027 7.6356583 8.582796 1.5160435 -1.5031075 4.2303033 3.832002 -3.1641452 9.082918 -4.447618 -8.560346 -4.2262363 3.3816311 -4.8586593 -2.714199 -4.186136 2.5773277 2.5772839 6.5190024 -3.2448902 8.28021 -2.7288017 -4.4621353 -1.5118803 0.9640869 1.2609372 1.7591183 11.298227 0.08388701 -0.39180094 5.816671 -3.9938674 -6.400916 4.114614 -2.568528 1.1246564 7.4265437 4.353742 -1.4402854 -3.3740563 8.030625 6.3723807 5.594032 1.347161 6.5030427 -2.0581996 2.5783327 -3.6415858 2.4172776 1.0220897 2.3882089 2.3059196	(8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoic acid.
137553756	-0.7727474 6.20198 -4.1569448 -2.5555975 -1.497209 -4.736447 -8.758627 4.544546 -3.2235065 4.269507 6.57557 -8.645931 0.9513057 9.914995 3.5920217 -1.9994379 2.7964785 1.0413675 -9.915477 3.338092 -5.237009 0.78349656 -2.8252628 -4.649129 -2.5750751 -1.7631124 -2.944417 6.3924026 -3.0988746 -3.7190027 -1.0786468 0.09820423 4.2531495 3.3897367 2.0997562 3.3214521 1.0249636 1.2034498 1.5416622 -1.6168444 -1.9925606 0.044143498 -1.73337 -2.4659407 -1.3162555 -0.97724605 7.6734815 -4.5016894 -1.5591717 0.30644828 6.3456464 -1.8975362 2.8779655 4.9314437 -1.1427091 -1.2578373 -4.044706 -5.749539 -4.845548 -1.2953595 -0.7795386 -0.7704457 -2.507119 -0.2935577 -0.308097 1.6562093 0.5814968 1.3003271 -1.9260383 2.8471024 1.7739152 -0.3119974 -1.6155446 -0.20167482 -2.109237 -1.926115 -4.658442 6.237336 8.988262 5.6240277 1.0753334 -5.6933393 1.7460608 3.029462 -1.0874091 -1.8656595 1.9692626 -0.9574746 7.9058695 -5.3131723 -2.174138 -5.767363 0.22782782 -3.1784503 -1.7829654 2.3681474 0.5260116 -2.9100237 -3.1196754 0.71368635 -1.0328962 -3.9532301 -6.157832 -3.2322345 5.145174 0.65007675 2.4539378 -2.1165636 0.9050354 3.219597 -4.4923077 -0.76499975 -3.1528437 -2.9105413 7.6353316 -2.6086366 0.36555377 -0.81312484 5.4097137 5.6474576 2.9597783 -2.5255039 -6.6474137 -1.6895362 6.777948 -5.420327 5.990274 6.0941834 -0.3860622 2.8973608 3.4367018 -1.4794605 -7.063006 0.9644063 7.812575 2.7777221 1.578378 -5.366447 3.5774286 6.355639 -0.52089065 -1.2701313 0.86642694 5.775217 8.805019 -3.39036 -2.905254 6.064493 -6.432138 -0.7451842 7.2554803 -3.5442016 -11.714555 -1.0998051 -2.3004127 -1.2368736 3.7862318 2.0106459 0.0068155117 -4.759207 -0.392583 0.38599414 -5.130591 -1.091985 6.404978 -5.631805 9.02574 2.960078 -1.4949715 -2.9894416 -0.992996 -1.4073561 7.410677 -4.2978554 3.8892267 -1.8454096 3.1893806 -0.82630134 -1.0993438 3.1954956 4.01628 -1.5811085 -3.9813204 -4.5287204 3.534229 -1.3901075 -6.07194 3.581071 -0.12836388 -0.3268927 9.357015 -0.2847461 -0.10179616 -1.1651611 -6.871002 0.23166966 2.327325 -3.110378 -0.16903374 -1.1086986 2.6068065 -8.265149 2.0558028 3.3505967 1.8025745 2.7380917 0.46061656 -4.350385 6.954074 3.6275322 -2.2381818 8.8573065 4.5921564 4.4913373 5.7761707 1.7251146 0.911755 4.649748 -2.336684 -1.5469228 3.539838 -12.984623 -4.3671913 -3.2855868 -7.0738034 0.30665952 8.894568 -8.230552 2.0638137 -6.510922 1.0300485 6.9912395 4.281871 -1.0747894 -0.80241644 -0.08575057 -2.3587372 1.09343 2.5904665 -0.7705899 2.3671834 -10.882926 -6.4545965 0.8812204 0.13399257 -2.3901196 6.3188963 1.7455817 -3.439213 2.3792217 3.694344 4.8107977 7.3487825 0.60755825 -3.6304748 1.5229923 3.902186 -6.8223014 0.065594494 -7.8097415 0.08354019 -3.4733431 -5.601254 3.711792 -8.72807 -0.60367405 -3.1921234 2.2212787 1.1774834 4.575499 1.9946223 -1.2308832 1.5117033 9.396939 10.303751 -4.662962 5.5277143 4.22892 -1.1017488 -2.2328596 -7.0828013 -6.7750983 -5.576037 4.7433176 4.4531064 -4.9896502 0.9747703 -1.032429 3.0024514 0.42547715 1.14095 1.2602632 6.5788727 -4.404967 4.829654 -2.7187355 1.9883803 1.9893464 1.1431222 1.8229921	Azumolene(1-) is the organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of azumolene. It is a conjugate base of an azumolene.
6993116	-0.3890984 2.5247726 -1.4572681 -5.3354363 -3.0635402 -5.90051 0.06581864 0.8550392 -2.6800206 -0.5497807 2.744206 -7.3750434 0.061870027 0.016013801 -1.9746721 -2.196009 -1.8273083 -2.424427 -6.453416 2.9502296 -6.639956 -3.9656665 -1.566447 -4.148089 -3.6243806 -0.07164043 1.9695855 3.5598323 -2.2028422 -4.1409287 1.9719664 -2.7262006 -1.169456 5.040455 4.32403 3.4278874 -1.4874488 1.5850528 -1.5027903 5.34936 -0.6767437 -0.3461731 -2.4263327 -2.0134292 -6.3634663 -0.84801406 1.0164005 1.4781251 -0.6156833 4.5924473 4.3674545 1.7587922 -0.4688549 2.728025 2.3979897 0.43829638 3.703484 0.9027129 -0.7644166 -3.2960997 -1.2728902 -5.213672 5.487273 5.985184 -4.2965145 2.9556925 5.1643214 3.981505 -0.6384924 -0.122878514 -0.47193578 5.662781 -6.6886296 -2.0993524 -2.6747906 -0.93925655 -3.7327735 1.0764495 1.2995439 6.5154896 -4.442768 -0.039231975 -2.3706405 5.0941544 3.345572 -3.8464768 -0.3346221 2.3068156 5.8851113 -0.63103795 -2.2495673 -0.9430586 -1.4335902 2.482317 -1.3553567 4.332572 0.13415538 1.8211808 -3.6524944 2.0261445 2.192842 -0.021621965 -1.5307385 -1.6327424 0.044151895 -2.7538977 -3.4965112 0.83841604 -2.3823698 2.6781964 -2.7960045 -4.9721527 -5.2041726 0.5360882 0.14920563 -0.9231333 2.0751812 4.448636 1.6259546 4.38336 1.0623429 0.62052166 -2.971322 0.809961 1.4143804 -4.8686676 7.3369074 6.8076253 -0.56203294 -0.446118 7.958746 -0.19869229 -5.0206094 3.1980257 3.3189576 -1.5604866 -2.1875193 1.0848523 8.30115 -0.5519527 -2.6607099 -1.69483 -1.1722065 2.9131978 5.2481594 -8.030084 -2.3039768 2.4772916 -3.2515073 -0.9437436 -0.51846904 -2.0878835 -5.580572 3.9305315 0.8325153 -1.6243838 2.263643 2.7571278 3.4953475 -2.6305256 -3.3568738 0.39202532 -1.369184 -5.102474 -0.12974954 -3.5910444 6.7994223 2.7511094 -1.9043626 -0.52015316 -2.6130695 5.497841 0.9567186 1.7648206 -2.0818937 -3.3697543 6.976769 6.4794836 -7.5607924 -9.438416 3.8119526 -0.890246 -3.0032547 2.2634535 4.362427 2.5740495 -2.3627207 2.1111035 2.7441697 5.1950436 4.319166 4.896868 2.1641257 -4.9502196 0.52680254 -1.2185012 2.416935 2.5363193 1.62017 -0.8645985 -2.0606906 -0.13594392 0.9249657 3.2609804 -1.1875361 -0.6703401 4.059963 0.88497174 3.41857 1.6543373 2.2700863 -1.693839 -1.1632437 0.48664355 0.5578022 3.0895505 -3.219554 0.44967788 2.4907737 0.7656217 -1.209623 0.64664614 -2.9226894 1.5235487 -7.0857596 0.7220593 -2.6870944 2.081428 -5.1339684 4.5273914 1.2453878 4.137936 -4.835418 -2.9135625 3.972058 0.8644012 2.168007 -0.36744288 -1.0823264 -0.8097531 -0.6265106 2.7792044 1.675888 -0.5223266 1.5072284 -1.4795427 -1.8716824 -0.8830203 -3.539849 -0.01055488 4.160014 1.7628654 -1.1622542 2.5000129 -2.2887955 -0.07650767 3.3367946 -0.5652756 1.556614 2.1445506 0.59171385 -2.718947 -1.7596679 1.3769485 1.6374729 2.3255377 2.8836381 1.9287078 3.4997907 -2.3162687 -0.56121624 -2.3850741 -0.21915391 2.1667197 4.940936 -1.6553348 0.72978616 1.7008356 -1.3910806 -1.999614 -4.991111 1.0840888 -0.57938457 3.5389826 5.372057 -0.21348712 -0.6279335 1.6664381 2.640992 -0.7724306 7.1787243 -0.5514153 4.059214 -5.700232 -3.406953 -6.2493834 -1.5573877 0.4804917 1.4216895 1.667329	Leu-Val is a dipeptide formed L-leucine and L-valine residues. It has a role as a metabolite. It derives from a L-leucine and a L-valine.
135566854	2.5744076 20.398224 -6.3115125 0.9995369 5.00303 -23.680607 -16.932013 9.944249 14.9513035 8.004213 11.438333 -18.16547 -9.269306 27.01797 7.4553103 -6.3365283 5.356347 -2.1012459 -34.65895 10.436271 -12.445872 -12.475556 -30.250097 -5.1275573 -14.945765 4.180705 -6.582853 9.416202 6.892893 -12.757299 10.065154 -1.8253906 9.587126 13.130327 25.90975 -2.6287272 2.596105 10.610215 5.077068 -14.6867895 -12.562859 0.91075206 -0.02185154 0.21641105 -12.576641 -2.884523 8.187708 0.72783595 -2.692396 9.905605 17.56402 -9.283403 11.012649 11.748396 11.360704 -3.1642964 -4.07978 -1.9194456 -11.412858 -5.258902 4.686763 -8.691951 3.9783602 12.020097 -10.663982 -3.5278897 5.6667295 10.402903 -0.9005027 -2.2970831 2.703105 -2.4089825 -8.900327 -1.0793395 -0.4411151 4.1720433 -13.0699625 11.729531 8.475106 5.3514733 -7.226427 -12.245571 7.057297 12.623494 -6.7886567 -2.2920759 14.353226 0.7811556 7.8603206 -12.118527 -2.0247152 -6.5733266 3.505317 -5.42564 -12.34786 -3.4680784 6.7098293 -5.5012336 -1.7493632 -4.206469 5.852965 0.72096634 -21.153234 0.08762391 17.235878 2.8548386 9.93807 4.737122 1.6418171 7.9458823 -8.875898 0.83810925 1.4978919 -7.5619445 25.878464 -9.298592 -3.0788748 1.8483037 26.21842 15.232853 15.280602 -0.40155786 -26.024994 -4.2246118 16.744743 -17.785109 28.545006 7.928629 -7.9661365 13.516146 -1.9314348 7.638926 -18.544025 14.469409 34.627842 3.771353 12.7961 -1.8761306 19.79972 21.19479 10.629104 -9.270362 14.374535 15.526746 16.572088 1.2734427 -7.0159955 25.205242 -25.121836 -4.7346067 14.054447 2.2417574 -24.542973 -1.0648818 -0.4009276 0.19064401 21.471863 11.166138 10.5540905 -10.63814 -9.542523 -3.7182155 -20.225483 -4.7841477 7.560073 -15.261828 34.42662 9.800898 -9.294627 -7.1414843 1.7117984 -4.4276795 16.430798 -13.308319 2.9548323 -1.6196512 8.602314 -0.40707985 7.187769 11.311768 -9.566309 -0.30338973 -3.7709947 -6.7429447 12.171527 -4.9799795 1.4244487 -8.436317 6.2226896 -10.730094 20.578054 -3.9982932 -6.307755 2.272559 -9.962449 6.675245 -4.0532026 -9.475472 3.8103454 -2.5054681 6.6521482 -4.8926687 6.254416 17.788733 9.7511635 2.1359715 6.349471 -13.574869 11.04168 6.954946 6.05828 5.0759215 -1.4414067 8.311914 -0.58561176 15.115332 8.481178 9.877672 -0.7058922 -9.267046 0.7456207 -31.78408 -8.667392 2.99132 -7.2780013 -13.192859 -5.0393233 -14.907649 4.7505517 -7.3086762 -3.9644732 4.5264297 2.9513643 9.019974 -0.7874343 0.86916924 10.431791 3.3524745 -3.725127 -4.7338595 4.6344156 -20.710531 -17.576494 0.47128433 7.152096 -3.0121968 9.69673 -7.1418133 -7.448771 -9.193894 18.35201 8.129709 8.288502 9.872354 5.258784 13.439856 3.3957758 -23.228539 -11.404256 -7.201017 -9.304832 -4.784866 -3.5775158 7.580389 -5.9776077 -7.0738907 2.1418173 3.6499057 7.3191204 4.046427 2.020794 5.0392017 7.68297 1.9808755 26.26551 3.2641401 12.580494 -1.4558942 -5.696566 5.9859767 0.7957984 -10.491688 -0.14229958 4.273039 7.6089892 -15.077563 -14.689532 -12.52519 6.1805434 -5.3305783 5.274533 -2.8653114 20.031645 -8.433231 3.7941682 -15.029541 -0.536854 -4.301257 1.2781135 1.0528718	C[G(2',5')pA(2',5')p] is a cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 2',5'-linkages. It is an adenyl ribonucleotide, a cyclic purine dinucleotide and a guanyl ribonucleotide.
33755	-1.8601155 1.3090832 -1.2428858 -3.1994476 0.07027939 -5.268977 -1.034322 2.1398435 -0.84227353 0.5318811 4.508535 -6.2256474 1.4937894 4.7820945 3.2651212 0.146481 2.140682 0.16757154 -8.964446 3.856157 -3.5707786 -5.5283184 -0.12259945 -4.588494 1.1809856 0.5876883 0.37538704 3.9432273 -2.4289348 -2.0481803 -0.09293012 -1.3698205 3.2955701 3.288972 0.7619954 2.3902447 -0.35657296 2.3125203 0.8234836 0.95195377 -2.3981922 0.077825874 -0.50737476 -3.6915424 -1.4319028 -0.09517884 3.3355033 -0.50707555 -0.0024060905 6.0570345 3.2976546 0.8821702 0.5991892 2.549599 0.1256858 1.8266344 -3.685513 -0.88930976 -1.1003557 -1.9364463 -2.7448864 -3.1603503 1.6125796 2.6714404 -2.1323924 -0.032804817 1.8490728 1.6061119 -1.537749 3.7470744 3.0150971 1.0377891 -1.7648698 -0.044302005 -2.3404667 -2.739186 -3.385398 4.6606517 3.8187401 4.898327 -0.9915972 -2.6693053 -0.6533452 0.48578462 1.8199382 -1.744165 -0.27068785 0.25807422 5.7531257 -1.225479 -0.5171635 -2.5127318 -0.7178645 1.1259407 0.82341784 1.7179049 1.1108041 0.43946785 -4.6998644 0.19406295 2.5432253 -2.7978384 -5.1965847 -2.1582053 2.2798126 -0.65079725 -0.8535498 -1.0745211 0.8349132 -1.9152439 -2.259527 -2.286264 -2.153767 0.14170557 3.054515 -2.5174992 2.1945686 -0.34289217 1.755104 4.887204 1.736899 0.3723355 -4.876012 -1.1504799 3.6889713 -3.3191333 3.317738 4.502062 -2.598331 0.32553992 3.2917306 1.0630928 -5.308375 -0.32657766 7.068627 3.1382065 -1.8989273 -1.6368518 6.2459164 2.7633774 -2.4409359 -0.40186998 -0.4195936 3.4319806 7.295055 -6.709861 -2.1405993 1.1529489 -4.4413304 1.4839436 4.740647 -1.7889442 -8.844769 2.0816495 -2.1920626 3.3240643 6.0109897 2.3639996 0.05446273 -3.4884632 -3.0290475 0.20991537 -0.5300816 -3.5799055 3.9077644 -3.6991186 8.60123 2.831008 -0.89740705 -2.3159494 -1.2346878 2.4254155 3.9679377 -1.374036 0.41558293 -0.88595843 5.9500327 1.9813185 -3.9751031 -1.0817761 3.741823 -2.8825636 -7.0274615 -1.7537657 4.334569 0.0034099817 -3.335291 0.88754964 0.7966238 2.368663 4.2259054 2.2259037 1.769288 -1.456539 -4.739426 1.2480499 1.8059101 -0.8859937 -0.5459027 -2.6188543 -0.9799463 -4.747512 2.075497 1.2975577 -1.2295377 -1.4147089 0.45968848 -1.0086432 3.8229914 1.6998401 0.06734018 3.6394854 -0.46740016 -0.40394002 2.3226414 0.09442152 -3.0081813 2.2373827 2.23307 -2.2847617 0.19597393 -1.8550943 -3.3417993 1.7395725 -6.254225 -0.8961085 0.86061835 -0.6154583 -1.274184 -1.3604218 2.4129353 5.494893 -0.52140176 -2.1294074 -1.7786822 0.69344354 -0.19171822 0.49090233 -0.062794566 -2.063571 0.94199497 -2.4128425 -2.002688 0.035515018 1.8426834 -2.0210092 -0.09404329 -1.2003659 -1.2425989 1.738347 2.1375782 4.4221406 -0.2413415 2.199309 -2.760868 -0.20249626 2.2727869 -5.4077573 0.96154606 -1.6133214 -0.10519111 -4.8521004 -2.3887205 1.5986122 -2.8088088 0.062869385 2.639594 1.1137091 1.8799385 1.2145816 0.68782127 -0.8675269 0.5815123 6.7615275 5.214915 -1.4686757 1.766005 2.2494674 0.4353665 -1.2361047 -5.4127283 -3.6791742 -2.2324266 2.683717 5.5351596 -4.187711 2.2130156 0.43679908 4.7218194 0.7225491 3.278167 -0.56579 3.65236 -1.6775087 -0.023368262 -3.304812 2.2634294 -1.472841 2.9267786 2.1499825	6-hydroxy-L-dopa is an L-alpha-amino acid that is L-dopa carrying an additional hydroxy substituent at position 6. It is a non-proteinogenic L-alpha-amino acid and a L-phenylalanine derivative. It derives from a L-dopa.
50909868	4.000284 13.311305 -1.8156261 -21.778887 -8.599873 -17.236513 -6.727498 13.830638 -2.70567 21.554333 18.295362 -15.140917 11.394292 11.803248 11.408813 -20.006023 12.757946 0.12672934 -40.740635 -9.426596 -3.405891 -20.395063 -16.309338 -25.200476 -16.150328 -0.63234913 7.502823 42.98794 -13.252492 -19.178957 -4.4474287 -1.7224827 7.308621 9.855264 33.03304 11.872577 -1.9698324 17.555534 0.68505716 0.24648213 6.7617927 -7.59807 -1.5530474 -19.512066 -23.34235 10.473495 1.3061264 6.712798 -4.6169353 17.826305 24.547346 -11.133068 26.389738 22.072636 22.016537 -9.559974 -9.62508 -4.7463202 -7.2068925 -18.510035 15.322845 -19.782507 3.2626162 29.66053 -11.457963 9.454579 9.441638 -7.9638586 21.473951 -5.2246714 13.187972 13.6310625 -33.360218 8.660279 -7.607264 0.50136995 -24.655344 11.415003 9.779678 -11.251254 -18.462065 -4.078873 -9.908485 10.195867 5.4206605 0.16997167 10.557886 -2.7475705 20.847351 -7.835415 -3.4432063 9.255733 24.031107 3.2354536 -3.508502 -2.4237292 21.155716 1.309079 12.138126 -4.5098243 13.954313 0.72051334 -24.358253 -11.166122 -10.338351 12.287871 -1.6288939 -4.798231 17.092272 15.58236 -14.761194 7.889618 -26.032219 -4.6991158 0.87804884 -11.621346 -14.235833 8.356609 19.974785 32.460148 29.791647 4.4249268 12.010115 9.875764 7.1753163 -48.42169 30.020779 28.152933 -8.647426 27.504599 15.704025 -4.03003 -28.341135 21.35618 33.00173 -3.9977453 3.5079467 7.45761 52.431732 28.306362 -20.246485 0.22318959 -2.4518855 19.75996 26.269342 -60.80804 -8.774943 18.859608 -41.41872 6.428146 -8.037635 1.7222075 -43.75787 15.802387 10.347505 -1.2421356 23.366137 36.929306 48.465767 -17.749916 -42.95296 11.927218 -12.667284 -23.612656 11.39626 -5.1857452 16.740715 28.33144 -24.400234 6.945108 15.764497 32.363625 0.17768118 7.127986 -17.105665 -9.100744 37.05071 26.780819 -11.977343 -15.774974 -4.705188 3.027522 -23.516197 -3.1794176 21.697163 6.0548935 -8.930873 -1.9591568 2.3338883 5.1269546 4.3167896 37.53562 12.002273 -7.2877994 0.9286608 7.2227063 19.154705 1.8578917 3.9425004 12.467942 -5.667641 -0.2004038 16.041098 20.646273 1.1726025 -5.192939 5.036713 -8.907939 9.569938 8.005627 -15.616903 7.7014246 -3.1069064 -24.30207 6.551009 -4.0616174 6.4511557 -1.6908555 26.535915 -7.434378 -3.1928477 21.978453 -18.483662 15.488057 -33.688423 9.328237 -13.765514 6.4675946 0.65662646 8.310642 3.1208606 8.63586 -10.123507 -15.160639 8.361864 3.3809996 17.76218 -15.925287 -16.822046 -23.013056 -4.635031 9.006294 0.09074041 -12.486338 0.83838266 10.682641 -0.013589652 -2.4834223 -8.864427 21.078432 9.720009 -0.9473143 0.10324043 5.200998 8.55569 -2.3966563 13.29856 -23.168549 -11.528282 -5.949461 -6.830527 -28.684801 -8.76408 -0.91774535 5.401446 14.696207 13.00386 9.945941 15.83002 -8.451558 -12.669819 -4.1505404 13.627602 5.7747235 9.357425 27.09246 -1.6126618 -4.0416093 14.254164 3.6219435 -22.519981 20.783998 -18.687647 -6.380892 21.666636 -7.9331803 -5.287778 -9.038168 30.636078 20.220211 23.958185 8.028185 20.714787 4.8906903 2.337553 -20.757355 2.5220017 11.828441 10.903818 8.83117	Alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate(2-) is an organophosphate oxoanion that is the dianion of alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate.
5685	-3.6329303 4.256535 -1.6284255 -2.0243971 2.6353567 -6.1412315 -8.041093 1.5711203 -3.3146713 2.6551015 7.622659 -7.1518593 -0.341415 9.221174 5.4808464 -2.288326 2.8807786 1.1457287 -12.102918 6.951208 -2.8048072 -2.969938 -2.795334 -6.6335673 -2.6304784 0.81617874 -1.777495 10.455481 -0.9541502 -3.2592988 3.930338 -3.6019514 3.9886127 4.716633 1.3094193 4.491281 1.3846084 4.654099 -2.0771277 -3.0009615 -4.5555606 4.309527 0.555508 -4.012276 0.15489773 -7.9430046 7.994762 -5.8676925 0.9218824 5.64363 7.036635 -2.3248563 5.150424 3.260459 -0.7705922 -0.24676791 -3.119322 -2.7825437 -5.340128 -1.7083569 -0.68018144 -1.9406239 -2.7483044 5.598656 1.3322573 -2.92461 1.91772 -0.6903217 0.45432937 2.6560407 0.28954533 -0.1566517 -0.79165494 3.4892714 -0.105573095 -1.4866561 -6.9976735 10.805218 6.292333 6.3781133 -1.3808252 -4.0757647 0.7232094 0.30331498 -0.48413527 -3.4949913 -0.4887651 -5.354891 13.348565 -2.7038558 -2.4804142 -4.2748404 1.4946394 0.316114 1.2013242 2.0889616 0.25391898 -0.99085224 -1.884562 0.2607781 -0.49601144 -5.2518544 -6.795115 -3.8992324 3.1250253 5.2712746 0.6359965 -7.5501823 3.1941137 4.4498525 -3.5962098 -3.2561986 -6.3735695 -0.87385654 9.869408 -4.0214677 1.4630647 1.129521 1.1403089 5.719186 4.0632424 1.2772856 -5.0289636 0.19856204 8.655953 -12.559235 7.3866854 5.9943123 -3.4991133 4.0115585 5.1918726 -0.34975204 -8.457676 4.3829026 8.800127 4.9218764 -0.8271186 -2.4893818 3.2942753 6.470241 -2.8108158 -0.82318425 -0.79354775 4.6914873 9.391406 -9.124445 -1.4726598 3.3344746 -7.764367 2.3691435 8.086403 -2.932775 -10.974011 3.579856 -2.843214 2.8321655 7.1975894 -0.21408051 4.2982345 -8.430978 -6.8584237 -1.7931172 -4.6266046 -3.95088 10.051282 -2.777065 11.345809 7.796076 -4.780024 -4.064654 1.9870152 1.4685035 6.3049006 -2.617502 2.4952674 -3.2116563 5.1885514 3.6319008 -8.669084 -1.6661687 4.5987277 0.5061515 -7.178627 -2.1425238 5.236729 0.9931284 -3.4978554 1.6942993 0.756245 2.254173 3.2828405 -2.4313283 -0.5292807 -0.14467204 -5.296182 -0.7706912 2.8115368 -1.6054353 1.6072122 0.15134919 1.1034145 -7.052752 2.8807306 6.4514585 2.0381553 -1.3603183 -2.3557065 -1.0521901 3.107728 3.1240194 -2.396658 3.2798264 1.7733524 -4.4328656 4.281322 2.8854494 -1.4816617 2.7458026 -1.3650426 -2.2850206 6.43252 -7.891308 -7.5218253 -1.0300167 -8.424466 -2.406197 5.0783777 -0.87255377 0.6928986 -1.5805044 1.378294 7.222838 1.2561355 -1.9267902 -1.0254157 0.9240613 -0.97802806 1.9361434 -2.2646105 -2.0521529 0.64488256 -5.3893266 -3.6353178 -1.3179533 2.565754 -2.0215368 4.8401656 -1.5077884 -4.809731 2.4876647 2.4209003 6.71064 7.1069064 0.6723027 -5.520788 -1.3060203 3.3807285 -7.8482814 -1.5997295 -6.149796 -2.1103961 -5.1497965 -5.0665054 2.0457199 -4.3636956 -1.648171 -3.4979348 1.4727391 1.8897094 4.7683444 1.8509939 -4.476198 2.88556 5.5995536 12.38217 -3.0105739 3.3593745 3.1233203 1.8442912 0.41216314 -10.10139 -7.530989 -7.8717923 7.684598 7.5928164 -3.8649528 3.7627542 -1.1493752 7.8775015 -0.8399372 2.4455452 1.2391858 9.460907 -3.4985867 4.5479264 -6.2346416 0.03299284 -2.0436208 1.6716174 7.802367	N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine is a benzodioxine that is 2,3-dihydro-1,4-benzodioxine bearing a [(2',6'-dimethoxyphenoxy)ethylamino]methyl group at position 2. An alpha1A-adrenergic selective antagonist. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine, a secondary amino compound and an aromatic ether. It is a conjugate base of a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+).
70678967	0.06252623 5.052495 -0.89006734 -1.2242686 -4.2317066 -8.168191 -0.8540852 -0.9796698 1.4580399 1.8921444 1.5492107 -3.7024937 -2.9170198 1.0002935 -0.33651483 0.4065108 2.2201505 -2.4867282 -10.822101 5.611148 -3.3969545 -9.260909 -5.1445107 -1.7800505 -3.7170382 2.5457947 0.82565904 3.627798 -0.08088979 -3.7182102 1.7152911 -2.8123167 1.0050921 5.7908435 7.3006043 1.2520193 -3.5260231 3.473655 -1.2927771 1.9430166 -5.4929876 3.3488417 2.206111 -0.6032481 -2.9498343 0.32311118 -0.59414464 2.1373909 -3.7539687 5.375106 3.8049817 -1.3644776 1.6698824 1.1685296 2.4189 4.1622524 -0.0520771 5.4781127 -1.2467949 -2.6295545 2.4418666 -4.3884516 2.3282678 8.048744 -4.5573754 -0.7590489 4.477887 3.9142463 -1.62855 -1.7597888 0.19086696 4.0910225 -6.4046764 -1.0817575 1.2728997 -1.4050578 -3.6434367 4.8138804 1.3378811 4.6756096 -4.9464655 -3.1171641 -1.1881716 4.2783446 3.2651825 -4.4359574 2.0605202 0.030335806 5.2090917 -0.9069956 0.04482621 -1.9878488 -1.799187 2.2382426 -1.8732675 3.5910254 2.111107 -0.09149657 -3.1720514 -1.1532645 5.304497 -1.6853967 -4.5369945 -1.3761281 5.16684 -0.30138123 -2.3018188 1.4430526 -1.7650117 2.6865313 -2.2203348 -0.59488773 0.10696252 -0.15910457 7.624524 -3.457777 -0.5234903 2.8454301 3.8533962 3.9385123 -0.27459204 1.1915804 -6.1493073 -0.008086577 2.2537954 -5.787014 5.5307703 5.655154 -4.9724956 1.9444888 2.0726638 2.4567552 -7.7181377 4.8508544 9.859354 -0.9455085 1.0521207 0.2009143 8.902777 3.5517845 -0.93403655 -1.0492997 -0.47750476 2.7915466 6.4883795 -5.9922414 -5.0424247 6.3956814 -2.9989161 -0.03775306 0.7783641 1.9921509 -4.924558 2.4549303 1.477849 2.9209435 7.953356 4.3630104 4.303796 -3.594665 -5.1354074 -1.4345218 -3.4589407 -0.638573 -0.2870668 -2.845437 11.632631 2.938563 -3.934032 -1.4838796 0.505769 3.9736762 3.7377326 -1.5504434 -2.0771856 0.6160896 7.655808 6.109856 -2.8208632 -2.72811 -3.0159874 -1.6295261 -6.3873777 1.208256 3.1938462 1.6458709 -0.39445698 -1.4842802 3.411695 0.7729195 4.4201617 3.750507 2.4189498 -1.2763569 1.174172 3.2227874 4.7748876 1.5053886 2.404816 -0.2927735 -0.25934872 1.0170605 3.0901918 4.541162 2.9874473 -0.39822835 2.4277048 -0.73292166 2.0147886 2.9343925 3.7891977 -0.1536425 -2.9301925 -0.5260258 1.8919711 3.1278322 -1.241426 0.017092757 2.4990046 0.4740457 0.103581235 -1.4690123 -1.236494 4.873826 -6.1526327 -2.5755668 -4.4523463 2.0192556 -1.2377627 4.027635 0.6391314 2.9593928 -0.3917444 0.68588734 1.4879588 -0.31606692 2.7758255 0.7490205 -4.234591 -5.057437 -1.0445373 -0.08413133 -1.9447173 1.4858791 2.146663 -2.3917503 -1.6103091 -1.5810657 -2.886732 -1.8117324 3.9945202 0.30553067 -2.222973 5.0505323 1.6394427 3.3696659 1.6141046 -4.064178 0.10273473 2.1054144 -3.8399298 -2.497581 -0.36335608 0.61080587 1.8025388 -1.7561215 4.999055 1.3479433 4.651902 -1.9705942 0.1816128 0.6200894 -2.0997322 0.5404005 5.7950625 3.3062232 0.102888525 -1.0329754 -0.36653757 0.72083324 -1.0685165 -1.3070642 1.3737581 1.9593998 3.5463586 -4.58029 -4.5117693 1.4191138 4.1277385 0.7916641 5.041123 -6.6277943 8.463296 -3.0286043 -2.024623 -8.998036 -0.23812664 -1.4494115 3.3483484 2.8049452	Legionaminic acid is a ketoaldonic acid derivative that is beta-neuraminic acid in which the hydroxy groups at positions 7 and 9 are substituted by an amino group and hydrogen respectively. It is a ketoaldonic acid derivative and an amino sugar. It derives from a beta-neuraminic acid. It is a conjugate base of a legionaminate(1+).
82000	-0.44093403 7.734213 2.4481912 -1.965831 1.5813391 -13.747679 -3.3079996 2.0584438 3.8381667 2.9402494 4.268693 -5.9642906 -3.5600042 5.766757 3.4436815 -1.6760014 1.0459617 -3.2835517 -14.048141 7.0994744 -5.726973 -8.356559 -4.6523614 -6.02836 -5.2212105 0.3842535 -0.07270147 4.82698 -0.68801105 -3.9331264 -0.5844451 -1.1817756 3.0603633 4.0035596 6.926649 2.6461058 -1.73275 6.15766 1.4419422 0.8779011 -6.6085353 1.1705447 -0.41534638 -0.29580545 -1.1228651 0.15592936 3.849233 0.83128846 -2.0770817 8.553296 7.101839 -1.4289763 5.244022 1.8766168 5.6591306 -0.9619477 -2.015472 1.3832726 -4.736794 -0.010695651 1.5579588 -2.4770303 -0.6338884 0.9859563 -1.6874497 1.5836637 2.2744043 2.3092952 -1.3863664 -2.5205984 0.6907737 1.2659504 -2.2613883 3.7161105 -0.93288124 -5.104177 -8.04205 7.4242125 3.6704736 1.5632946 -2.1253502 -7.0658407 -2.6600015 0.03792665 2.2594757 -2.7995195 3.5643816 1.1912845 5.4656506 -1.356411 -0.6082315 -3.1661875 -0.5371993 1.7918166 -0.15981926 -1.7644917 5.0973535 -0.0032050163 -2.905389 -1.1582112 1.8773737 -0.43013 -7.426226 -1.1963865 3.9744003 2.2216 0.09622543 -2.4559839 3.2797952 1.8609259 -6.268496 0.5205069 0.90182275 -1.6384348 8.204348 -5.671344 -3.0105774 1.5878706 4.860396 5.338514 5.872207 0.7410202 -8.317255 -5.127758 6.331465 -10.053093 8.216477 6.3059516 -5.877623 3.2065177 -0.530261 -0.16817382 -7.185945 6.7806225 9.797622 4.6551194 2.7094383 -5.944777 7.4626045 6.5709805 -2.299204 0.10905129 1.7272204 3.8451304 15.06618 -4.7345204 -3.3181484 9.466744 -6.4710155 1.7995523 8.435663 -1.1572851 -8.025772 0.11539656 -0.21930072 3.5977788 9.130557 3.8758442 7.6153426 -3.5378897 -8.324467 0.6608591 -5.69502 -0.8527543 4.955202 -2.3143723 16.504316 5.3731604 -6.748167 -3.0136123 4.648969 4.6746945 6.4919124 -4.0278673 2.0934424 -0.7834505 9.531422 5.2394376 -3.9425316 1.0157157 -2.1178682 0.90599597 -8.044252 -1.4890773 1.3024187 -0.8330203 -2.0166707 -2.3312402 0.069808275 -1.1813565 6.5101094 2.5308814 0.15877831 1.3061796 -5.262616 2.4714677 2.516867 0.1079659 -0.40946826 0.098241456 -1.0789671 -5.182769 4.1548643 6.851558 3.073358 -0.5309555 -1.3107343 -0.6638594 2.8527699 6.0924506 -1.0245305 2.3077552 -3.6557083 0.443455 -0.34910578 2.6593466 -1.8024156 0.8316606 1.7006323 -4.784211 0.43228382 -4.716744 -3.3952405 1.6107562 -3.2669666 -4.634544 2.4930751 -1.7624348 3.4995031 -1.5041372 0.6595828 5.9317474 2.8182375 0.5889645 -1.9474065 0.014626186 2.0173874 1.0282459 -4.1234508 -2.0519476 -0.5026354 -4.287674 -2.4163108 0.020326992 4.096027 -0.13742276 3.555141 -2.619964 -3.695553 1.6686261 0.8459103 5.6045446 0.7409824 0.2489014 -0.45711046 2.3601298 2.1306605 -9.302611 -2.589969 -2.6083558 -2.9143028 -3.8688855 0.36620247 2.0347464 -2.4593735 -3.1347897 1.876132 2.9058342 4.610684 2.0090919 2.0100975 0.7564258 2.3197846 4.982805 12.557697 4.3751507 3.5132406 -1.3032643 4.358576 2.1108449 -3.4780533 -5.6607842 -2.396275 2.2980967 6.219046 -4.9607773 -0.6051743 -2.9805713 6.885295 1.7605917 4.2142134 0.046343923 10.315089 -2.5485883 5.2749066 -6.143495 -0.36452147 -2.0463593 4.6210375 3.5954647	4-nitrophenyl alpha-D-galactoside is an alpha-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It is an alpha-D-galactoside and a monosaccharide derivative.
70697847	-0.59039986 3.0782342 -1.5621586 -2.384111 -1.0874192 -5.2629256 -3.8156056 0.6226907 -2.9628203 2.473518 1.8550954 -6.076522 1.9633555 3.851813 -0.01670213 -0.71808416 2.2000217 1.3749685 -8.70206 4.4054394 -5.1028986 -2.2789805 -1.8752075 -6.6819444 -4.148506 0.7597651 -1.857711 7.517935 -2.9442105 -3.779664 1.3746793 -2.7237852 1.0247633 6.069915 5.5817475 2.4023871 -2.3980699 4.525232 -2.2622864 2.678251 -2.1983588 -0.5114372 0.36527854 -1.9178417 -3.924015 -4.2894516 2.4412282 0.37401897 0.25014856 5.644188 4.937015 -1.7445515 3.547363 3.7189164 1.2021046 -2.06993 0.5580295 -2.133227 -3.19777 -1.6171349 -2.72934 -5.1872463 0.22893527 9.332099 -0.050073616 -0.29997128 0.9991615 1.645886 2.2555258 -1.7640133 -1.548349 4.1153827 -4.7508435 0.17444907 0.024737861 -2.4932256 -5.662544 6.3899074 2.6019857 5.442342 -3.1725862 -0.88568807 0.08430654 5.60156 0.3771088 -2.8845067 2.9923954 -1.4075317 9.38347 -3.5518858 -0.5701194 0.91756487 0.8384259 1.2409935 -2.1199703 3.435879 -1.0879953 -0.35850358 -0.23619168 -0.38822794 1.3306075 -1.3189415 -5.3328905 -2.261689 2.9904928 2.35891 0.7933356 -3.6105723 -1.9133283 7.3897233 -2.0177648 -2.7999024 -5.3291655 -0.829899 5.7754836 -3.083461 1.8212831 2.4966567 4.5625396 4.5425906 4.286623 1.8073719 -6.0678744 -1.0224053 5.7308316 -10.909632 8.693773 5.8141828 0.31979725 4.0682793 7.985278 -3.0859294 -8.0858345 5.444535 7.4503865 1.3419232 2.3827922 0.4225345 7.6963763 4.8883405 -3.6774335 -0.2785795 -0.42251256 4.3677545 8.342295 -7.0092483 -2.6913939 6.2547646 -5.9027276 2.251298 1.7919216 -0.13857478 -9.799973 2.9272625 -0.60576487 -1.1288157 6.544134 3.9506106 6.8120017 -5.168872 -7.083165 0.7660163 -5.226044 -4.059174 2.4209514 -3.7572212 9.351203 6.9684815 -5.0986686 -0.06358233 0.06631036 5.1490464 1.7953923 0.14077497 -0.31272846 -3.3605847 5.2009163 5.5155296 -5.657682 -4.7752986 2.5872033 0.52230865 -3.576312 0.2192126 6.3462186 -1.1475465 -2.516163 1.7612504 2.5910017 2.9938753 5.033153 4.864093 -0.2282626 -2.2345743 -2.0256345 0.6151638 3.8873503 1.0719749 1.9955403 0.7196716 -0.5202159 -3.297852 3.9078825 6.089803 1.1610558 -0.32663903 1.5290906 -0.14298195 1.5600833 3.581032 -0.5770588 0.5063765 1.1545631 -3.9599812 3.2651372 2.5333242 -1.604112 0.17125168 0.9073168 -1.6213794 1.9048934 -3.730796 -3.9569247 1.3649406 -10.681011 -0.917783 -1.9504311 -0.960282 -2.4354823 0.7870184 1.6652789 3.2524676 -0.64694905 -1.680003 1.5500036 0.97388905 3.3220305 1.2859437 -1.9376796 -0.583963 -0.2731702 -3.4738853 -1.2783918 -0.07875024 1.2437642 -1.7339706 2.6842482 -0.9052173 -3.953901 0.81751287 4.627942 1.5619237 -0.47411072 1.5845203 -0.99398756 1.5228224 3.8791316 -7.2880096 -1.7582113 -1.1487024 -2.0981925 -2.558773 -4.7628684 -1.0943663 -1.5698595 -0.77850294 0.24969089 -0.8970329 5.327435 1.1433859 -0.30058834 -4.432952 0.5862335 4.116453 6.830987 -0.14699067 2.266559 0.5274294 0.7358754 -2.2486203 -7.103821 -3.5510416 -4.862892 4.19901 5.6490097 -3.1666934 -1.0831146 -1.4612217 6.1464224 0.27623093 5.0368233 -0.69529414 8.886075 -3.8978214 0.9577018 -7.694498 1.1868222 -1.8955572 1.5136031 4.8214507	2alpha-(2'-pyrrolyl)-4alpha-methoxycarbonyl-5beta-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane is an oxazinane alkaloid that is methyl (4S)-1,3-oxazinane-4-carboxylate substituted by a (1H-pyrrol-2-yl group at position 2 and a 2-methylheptyl group at position 5. Isolated from Celastrus angulatus, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of pyrroles, an alkaloid, an oxazinane and a methyl ester.
12011795	-0.05465585 2.3023782 -2.0168073 0.19256255 -2.4588993 -2.489562 -0.20211671 0.1364317 0.9423228 0.9268904 -0.8105871 -1.2902591 -0.3712441 1.4526997 0.013581604 0.24451056 1.733254 -0.13051344 -3.7992933 2.6816926 -2.0551338 -2.5968456 -1.2856715 -2.253476 -2.2072828 1.0550069 -0.12455055 1.8473514 -0.43259844 -1.1449227 -0.3872829 0.59890914 2.1902556 4.079007 3.445758 1.9107438 -0.9004541 0.40189388 0.63098085 0.30048612 -1.5626715 1.6350119 0.23100594 -0.6660508 -1.1187773 -0.07787426 1.169579 0.74248624 -0.22591536 2.4995782 1.3603554 -1.5752374 1.2813568 2.0347638 1.7397423 1.0422876 0.10703302 0.6723453 -1.1626785 -0.33650175 0.8772452 -1.0460759 0.45811635 2.6944065 -2.872 -0.42055026 0.7528956 2.865347 -0.3710964 -1.1857101 0.5851587 2.8343272 -3.3233924 -2.6798677 0.58865887 -2.4279022 -3.2585561 2.9790335 2.6845102 2.442808 -0.6906692 -2.685388 0.6689759 3.074814 1.2465692 -1.2793225 0.68969417 -0.03896293 2.4148262 -1.7915188 -1.0994844 -1.1292009 -0.08681455 1.3328606 -1.1479902 1.8780153 0.7755237 -0.3485155 -0.81282747 -1.468938 1.2377008 -3.163224 -3.0564678 -1.1098138 3.6522858 0.10999826 -1.3107504 -0.54175055 -0.86852896 2.4551232 -1.0049003 -0.5558636 -0.82954323 -1.379358 2.984575 -3.0160253 0.58942866 1.5014582 1.994495 2.4481044 0.817496 -0.07543589 -3.0192478 -1.8286268 2.6086385 -3.6480932 5.1664004 1.3696152 -1.8700935 2.7862096 1.1912621 0.19667193 -4.652855 2.2161224 6.01265 1.02402 1.8659396 -0.030884802 4.855731 4.0364313 -1.1090533 -1.1334665 -0.54152876 2.4093041 3.900012 -2.6147525 -2.8912401 3.833644 -2.4254293 1.3789881 0.84701127 0.25685686 -4.5687723 0.055144146 0.4960499 -0.599808 5.4991646 1.6779507 2.446764 -3.5757728 -3.839221 0.31091785 -3.4041827 0.32231873 -0.49371633 -2.4501636 6.486814 3.074555 -2.2792814 -0.91225237 -0.27659428 0.92513746 2.717335 -0.34597576 0.17400542 -0.765182 2.4015572 3.9558432 -0.39420256 1.456236 0.11877757 -0.5218873 -3.3416877 -0.4040942 1.8235337 -1.227827 -1.0230385 0.1888572 1.1052302 -0.27550983 4.0799847 2.412877 1.3081101 -0.97462016 -0.8209626 0.93533725 1.9733591 -0.17859799 0.5235674 -0.05378657 0.55191505 -1.049788 2.1329076 3.5504117 -0.4078743 1.2612587 0.9633597 -0.9590076 0.75017893 2.2164035 1.7328678 2.3594437 0.7863429 0.12379335 3.752609 1.6564887 -0.4049393 -0.86172533 -0.09670613 -0.049489908 1.3790975 -3.452362 -1.760799 1.1030554 -3.380496 -2.4738002 0.0011739135 -0.28701225 0.24896628 -0.9907296 0.44672066 2.1467357 0.7065172 -0.3237999 0.38799125 0.6795784 1.4693143 0.6327255 -0.35081157 -1.2299536 0.06235128 -2.1492765 -2.5611887 1.604325 -0.5075091 -2.273344 1.4117388 0.47574806 -1.5343429 -1.201699 3.2559805 0.97148275 -0.9727912 1.2894489 0.44825202 1.799868 2.3022785 -3.305539 -0.10152964 -1.1952507 -2.3030708 -1.3646784 -2.4801166 1.0222592 -2.8411782 -0.54093826 1.4531885 -0.21320407 2.275638 0.70293796 -0.6187643 1.2063282 0.66729677 1.6339941 2.8549993 -1.0315318 0.20932877 -0.49974746 -0.76244783 -0.8628872 -2.0888786 -1.2663887 0.5512626 0.9444169 1.6722181 -3.7020588 -1.7573786 0.48350656 2.72908 0.030927017 1.8520386 -3.371972 4.342847 -1.3041172 -0.35871378 -4.2723165 1.1185746 -0.97357607 1.5179834 1.1564143	5-hydroxyectoine is a carboxamidine heterocycle which is obtained by formal condensation of 4-amino-L-allothreonine with acetic acid. It is a carboxamidine, a secondary alcohol, a member of 1,4,5,6-tetrahydropyrimidines and a monocarboxylic acid. It is a conjugate acid of a 5-hydroxyectoinate. It is a tautomer of a 5-hydroxyectoine zwitterion.
134716623	1.115536 10.696696 -10.62518 2.0219038 -8.148375 -14.667896 -10.434393 0.5781093 8.383507 12.4646015 3.9291663 -7.140168 -6.1422515 23.741629 4.7841372 -0.96301603 17.478415 -0.66479754 -23.944193 11.318492 -12.063357 -22.358896 -14.694493 0.3139201 -8.22626 0.6615635 -1.7803457 19.41287 1.1787823 -10.481079 4.414976 -6.9299784 3.7644277 12.408252 19.811121 1.6239299 -0.25735366 6.755286 -8.442294 -1.1749438 -8.503387 8.395054 14.134945 -5.591648 -0.7371428 -13.270535 6.550362 -3.701868 -1.1670212 12.61559 14.916805 -4.4431696 15.079083 1.5958047 4.259455 9.083464 -4.213989 2.0515847 -4.110732 1.5147684 7.8394246 -5.9099717 -7.019827 10.087672 -6.2127337 -1.3628049 9.190733 16.110744 3.9235787 -3.442199 -3.8740542 1.960516 -10.05871 -0.72494906 7.9777503 -11.236417 -9.301038 21.7472 9.344358 13.1096325 -8.491051 -5.0933886 5.3912926 9.842103 6.793547 -11.684801 5.4680843 -8.589585 20.233803 -13.140458 0.964687 0.66051465 -4.4893684 1.9293988 -9.703621 5.039111 0.35974464 5.254354 -1.8584301 -7.042955 -0.81440485 -15.74201 -17.405313 0.683944 17.01282 6.2975225 -3.988516 -10.214346 -7.479675 7.0433865 -13.592594 -0.63880074 2.0081062 -2.779012 16.674564 -8.870084 0.6944177 -1.1820282 13.471867 10.899009 6.57293 1.1161594 -11.189428 -7.868124 15.797476 -20.81445 23.800655 6.7022643 -10.462284 15.578401 10.988997 6.529517 -17.86377 10.663487 27.688152 7.03251 9.75333 6.393002 8.034239 21.529865 -3.3875692 -4.509052 -3.3163204 10.09539 10.555496 -0.8160563 -8.107651 12.0576515 -12.711346 -4.083479 5.709213 -5.044407 -22.575617 6.9609213 -1.5427982 -8.095739 19.538477 1.4153135 7.846924 -11.769005 -13.463344 4.8628206 -12.727247 -5.682849 -0.10180947 -6.116174 24.155699 10.50706 -16.17771 -9.2482815 2.544969 12.87957 7.5910907 1.2809823 -5.6174026 -6.6669035 0.2855823 10.88542 -0.14824611 9.224366 -2.3005543 4.01627 -16.00099 -4.035384 4.11028 -6.1920877 -6.6271772 6.4773326 5.826722 0.9454515 6.7533674 6.965094 7.1226435 3.1649442 -0.85034275 1.7279652 11.08356 -0.9952935 1.1979676 8.60516 0.5079495 -13.326257 5.636214 20.310175 4.338065 9.5097475 2.9619071 -8.347441 3.1893923 5.8271513 4.666105 1.373343 0.89982015 -8.732601 0.21034908 6.5331593 0.90086466 -3.6822462 -6.867314 -5.2720184 4.18649 -15.352599 -6.2455573 4.552974 -4.4540167 -14.098887 -4.400478 -2.0757575 1.2264693 -1.820797 3.6433992 2.3425226 13.791626 -0.8661835 -3.345054 -0.275842 7.5630035 1.3252922 -4.9929986 -12.878365 -10.992607 -13.627934 -16.476795 1.9106696 0.4484898 -3.5592322 6.635312 3.0708432 -7.3559027 -15.266053 13.122618 8.937643 -4.3274765 9.865677 0.2608649 7.607662 13.33074 -11.332508 -1.3524644 0.94261056 -12.021915 -1.338939 -9.631681 0.2533661 -14.477323 -6.2023234 4.0547824 -4.136218 9.165138 7.0161486 5.5615726 -6.6168766 -3.364459 8.844197 11.590896 -2.2863429 0.8363843 1.167104 -2.130894 -3.9248958 -23.788483 -6.051088 -0.09413083 13.906264 8.293204 -13.960233 -16.303673 -0.75694764 19.501177 8.049841 -1.9241856 -7.5686455 23.666197 -1.9820988 -3.4454641 -20.644035 8.046464 -11.954303 -3.481482 13.636149	Acaulide is a macrodiolide consisting of two (3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl attached to position 1 of (6S)-6-methyldihydro-2H-pyran-2,4(3H)-dione. Isolated from a culture of Acaulium sp. H-JQSF associated with the isopod Armadillidium vulgare. It has a role as an osteogenesis regulator and a bone density conservation agent. It is a macrodiolide, a triketone, a secondary alcohol and a cyclic ketone.
23724655	-2.9369788 2.7644453 -1.5953927 -1.9265258 1.3171426 -7.7053165 -5.0184855 1.4371724 -0.93112963 1.8050781 5.9899406 -6.955663 0.79003894 11.0104885 6.46794 1.2543473 3.9308143 0.58108866 -10.443913 5.618164 -2.7245708 -4.9311957 -0.99044 -6.5051174 -0.0037117451 0.6975233 -1.2429403 8.746896 -0.76123154 -1.7523191 2.2670126 -2.1403131 4.9318776 5.1625566 1.426463 2.3518395 0.27717647 2.6093688 -0.8404633 -2.7105231 -4.5529146 2.816261 1.9264524 -4.208755 2.322343 -5.4594083 7.1832676 -3.730102 0.52427536 6.9179025 5.641034 -1.9829414 4.165904 2.234634 -0.03195537 2.499835 -6.451395 -1.5291828 -3.4028916 -0.3870577 -2.5753376 -2.052396 -3.9563122 3.0131145 -0.3073116 -2.8525965 1.1386127 1.9500073 -1.2218487 1.6918838 1.4886136 1.4104933 -0.0442594 2.0919755 -0.917522 -4.3409653 -8.454545 9.430264 6.7258005 4.7747087 1.2778405 -3.6929073 0.2758543 -0.30004767 0.19140911 -2.935782 0.8515614 -4.3434625 10.019175 -3.1161733 -1.0967474 -5.712527 -0.82162815 0.3622704 0.15759179 0.45583743 1.6411161 1.2381777 -4.9668694 -1.3602176 1.0498242 -6.5778356 -8.135112 -2.437449 6.9238315 2.495687 -1.4711385 -5.484977 1.9213978 1.6284955 -3.8862512 -2.8923542 -1.5801337 -2.0240853 8.587122 -5.671167 1.707551 -0.23010254 3.1136937 5.468489 3.0892627 0.8211529 -4.579881 -1.6555507 8.686105 -8.697384 5.630606 6.535908 -4.155591 1.7405518 1.1472938 2.0149736 -7.9323463 0.2498413 9.350506 7.0100555 -0.19757186 -2.955216 3.8346245 6.3945036 -3.0499592 -0.079290554 -0.38676435 3.1982179 8.672656 -6.356635 -1.8403997 0.24869268 -6.9786425 2.360276 7.203088 -3.034373 -11.633666 2.268951 -1.8931816 2.88531 6.9892993 -0.1845226 1.331721 -7.5219975 -4.687551 -0.26411542 -2.2117116 -2.3586493 5.170275 -2.044546 11.223335 4.585931 -3.8142595 -5.3808603 0.02578871 1.6069608 6.0966988 -1.9158696 1.10474 -3.1727798 3.2050474 2.5344532 -4.5316405 3.5204835 2.9395332 -0.47667462 -8.828496 -2.6932447 3.697437 -2.1443155 -4.0559096 0.2720977 -0.8495035 1.6878052 4.9715147 -2.2647698 0.91136307 0.5980228 -5.3820043 -0.18330061 4.0202284 -2.6405864 0.13088663 -0.16229665 2.895927 -6.9104605 2.6035771 3.4718022 0.91642827 -0.57967275 -2.0094423 -1.2142234 4.2233763 2.8320172 -0.7929745 4.467658 0.31631494 -2.4161847 3.4150584 2.798974 -1.4029734 2.4725735 -0.7276169 -3.8936937 4.1443167 -8.882243 -6.051386 -1.1830068 -4.979666 -2.6953337 4.23468 -1.4194489 0.7566132 -3.919123 3.868758 7.3964972 3.2004886 -1.3787402 -3.2077265 0.92894626 -2.2140758 1.6885364 -1.4924852 -2.764435 -0.88710594 -5.3587446 -4.4007387 0.90713835 0.9038836 -2.2226574 3.527028 -0.6207816 -2.9382508 0.11005445 1.446097 7.0597634 1.9820075 2.443601 -3.0890172 0.14078163 2.9963036 -6.2837057 -1.0688609 -3.7896352 -2.5636315 -4.4561887 -4.8569474 2.6843088 -7.961719 -2.0311522 -1.3351808 1.3696225 0.77835053 4.696837 2.1002967 -3.7869608 -0.1453809 8.956244 9.8973675 -3.371239 3.8525586 4.8642697 1.4219754 -0.00018814951 -8.67321 -7.210201 -4.4781437 6.981766 5.546529 -5.6202292 1.6994333 -2.1201332 7.271982 1.660464 -0.03582766 0.5381542 8.260364 -1.3610833 2.3500016 -5.1817074 2.4848523 -3.8809774 2.1138954 4.907796	(3R)-7,2'-dihydroxy-4'-methoxyisoflavanol is a 7,2'-dihydroxy-4'-methoxyisoflavanol that has R configuration at position 3. It is an aromatic ether, a secondary alcohol, a member of hydroxyisoflavans, a methoxyisoflavan and a 7,2'-dihydroxy-4'-methoxyisoflavanol. It is a conjugate base of a (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol 4-oxonium cation. It derives from a hydride of a (R)-isoflavan.
45480559	-6.5494003 24.733631 8.149299 -23.021006 2.6342177 -58.813107 -1.8089293 4.9909606 12.511125 11.376669 13.459282 -26.55448 -20.852165 17.143728 11.570515 -12.1029215 8.88286 -11.286942 -76.7448 32.295425 -33.96433 -43.986866 -21.460903 -35.234554 -30.831146 16.996378 6.500816 35.707264 -8.0698595 -27.158506 11.840698 -15.45022 1.2576857 36.504 52.74125 13.60583 -19.03328 48.707043 -4.9516916 17.015553 -28.103647 0.10376483 -11.220295 -7.8797193 -26.168285 -15.152496 -3.6621027 13.850681 -0.5338341 64.57649 34.532932 -0.26038507 31.790737 11.416511 48.241486 -8.555694 -2.7152424 21.09243 -13.253381 -8.718835 3.979846 -36.01654 8.731746 41.07568 -9.021331 3.627353 14.253243 12.803334 7.281992 -17.167326 -6.3393173 11.07134 -42.821255 22.858433 -7.9952435 -14.914514 -49.341534 35.318104 3.3762882 25.807917 -47.585686 -20.007921 -11.050837 24.091145 21.67785 -15.09106 20.838888 8.202165 46.589443 -16.113636 -5.9079385 9.042975 5.806745 12.0112 -4.514747 -7.1107335 18.131674 6.8452516 9.266693 3.2887414 32.92183 0.45027363 -38.40046 -6.7964106 11.622142 16.664818 -4.319679 -7.830522 1.8505833 33.45016 -31.107662 13.472314 -16.771585 -2.34587 37.787952 -25.811726 -3.9800184 25.981232 33.986626 31.95039 39.2241 14.5814085 -35.6114 -9.959381 29.981228 -79.92567 62.31706 40.74308 -30.281713 28.666023 29.6857 -3.7180626 -45.09423 55.249016 61.260258 4.8527317 12.086568 -4.5234656 60.811295 30.45148 -31.88759 -4.7673683 2.383883 18.092566 71.788795 -50.729485 -23.334911 54.663105 -48.405933 4.372227 27.733782 5.814347 -36.191998 20.37958 -12.885193 16.561502 53.28301 36.50036 70.113106 -20.635069 -64.9291 6.9387274 -29.568134 -17.006662 28.889109 -9.3151865 83.715836 40.638317 -41.256477 8.29847 25.528776 47.62462 14.549297 3.3405013 -11.793461 -9.654902 56.24503 45.308292 -41.816372 -41.35686 -13.247312 7.6894226 -33.477257 6.23391 19.275457 -0.29552037 -8.041075 -6.837452 20.316854 19.792944 23.657137 33.943157 4.6710434 6.2349544 3.7218158 9.3798065 9.0519495 12.005791 16.97115 6.52664 -11.825888 -9.787361 20.6205 45.74264 13.483898 -14.5309725 1.8903842 9.341786 5.190453 22.711647 -2.4182224 -11.484155 -8.613192 -25.543472 -11.700481 22.9503 -21.046974 2.6830297 22.29321 -17.681484 -7.223501 2.510952 -11.920574 25.961094 -47.187927 -15.9087515 -27.563757 10.2083025 -5.7396865 26.93109 2.6882734 17.508986 -10.177989 -11.262163 0.41364226 6.9181743 40.31733 -1.6074605 -39.017754 -10.072038 -5.4211845 -4.8998785 3.674019 -11.9016905 26.198586 6.8430843 9.132026 -22.618607 -17.434937 1.9460669 21.715073 9.559628 -11.633599 22.101067 8.6513195 15.626917 17.053135 -45.06185 -17.208664 6.6593866 -17.526878 -21.635424 -4.754943 -8.73667 13.5030365 -6.7958603 12.357681 6.0320997 38.443657 -10.041826 -5.497118 -14.706844 6.510905 10.194761 44.560677 33.245995 -10.161371 -16.166843 23.693243 7.4118724 -19.617609 -10.693512 -4.8547673 13.15463 41.05275 -11.522027 -7.3146996 -8.25257 38.411297 9.232634 30.07868 -12.457906 54.410507 -15.956585 8.30247 -53.120174 -1.5217875 -12.300149 23.268879 20.263557	GPL-25 is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
92258	-1.4120133 4.5281568 -0.8212331 -5.3861513 0.7557882 -7.3502407 -3.0425744 4.355834 -4.4028563 2.2858741 2.4321272 -5.4534764 0.6165572 -1.1822246 -0.0027924478 -4.4932933 1.0037097 -0.3021608 -6.200948 2.8747122 -5.07172 -3.486031 -1.7270417 -6.2284794 -0.09390111 1.4246202 1.9229964 3.6088684 -2.903595 -6.269939 -2.0488143 -3.4031272 1.780785 4.1441283 0.5794356 3.8477182 -0.11507933 3.5757236 0.95119095 6.0144796 -3.7884252 0.72016907 1.355036 -2.0318894 -7.658063 -1.1033437 1.6351589 0.92449826 -2.9605489 4.261468 4.697717 1.8352243 2.065148 3.819912 1.3014205 -0.62516654 0.60558426 -2.4757524 -2.252094 -1.1244636 0.27166268 -1.861862 2.519163 2.4224477 -3.4131472 3.9639866 1.4704895 1.1412733 0.08967464 2.0464945 0.8021585 4.4331274 -4.9495077 0.6499143 -2.5853786 -1.5401635 -2.8875642 1.3126761 1.2840985 5.870801 -2.346794 -4.4202967 -1.5763719 3.0976648 1.7692691 -2.0676038 0.62768745 1.6337485 4.092348 0.05535519 -0.73991776 -1.1729182 -0.5715742 3.4971645 -0.38444048 0.65423363 0.052049294 -1.2502842 -5.412902 0.06213124 0.105318025 0.071413875 -4.3496957 -3.6512551 0.7383749 -0.9178788 -0.5724553 -2.3392284 0.5658205 3.2939782 -3.011638 -3.2488248 -5.282919 -0.26029015 2.345849 -2.6452494 4.2600565 2.8729692 0.81879306 4.8799324 1.5482256 -0.55044407 -4.182629 -1.0405042 4.2695537 -5.421221 5.6106224 7.3196015 0.91329515 0.98301613 7.558605 0.6409773 -5.06521 4.6422014 4.4014945 0.1520207 -2.7660797 -2.2701812 7.3950014 0.9623772 -1.2840565 -0.9227643 0.8730549 5.1952844 8.96332 -7.549455 -1.5897356 3.0530894 -5.5671034 1.6869571 5.5184007 -3.2572196 -6.912286 1.2100128 -1.2514547 0.12564805 5.5360937 2.0296605 5.370727 -4.703215 -6.6887836 -0.2904658 -2.896359 -4.448311 2.7289228 -4.347036 9.667305 3.4160616 -4.19087 -0.7579683 -1.3825321 1.6693199 4.2238727 0.9649487 1.7705814 -3.9486468 7.706382 4.200527 -7.724351 -6.852305 7.292058 -1.5426483 -5.315261 1.8528954 4.9833775 2.868798 -4.9298577 1.6600925 0.6437271 3.0386193 7.960923 2.939411 1.0101805 -3.7987654 -4.553903 -0.07887776 3.2852993 3.3184686 0.9282505 -1.3035376 -4.3697157 -5.5908175 1.2170336 3.896239 -1.094252 -1.8198584 3.3348954 1.3395387 4.418222 4.298992 0.30641454 3.4091284 1.3501376 -1.1672559 4.729671 1.225049 -6.6036086 -0.62874156 3.0904758 -1.1730173 1.1382219 -0.89933467 -5.6669827 1.2126731 -8.598722 1.8061637 1.1780652 0.6774826 -4.380075 1.0616099 0.7071358 3.9940138 -4.025505 -2.320324 0.108308025 2.07413 2.5157917 -0.7257063 -0.25172678 -0.036958337 1.5694828 -0.5578334 -2.2309978 0.0344668 0.14900124 -4.5623093 1.3724229 -0.63667583 -4.0282893 2.3680854 5.299406 3.4599257 -0.73947334 1.0483654 -2.6997328 1.0191855 6.116149 -3.3579693 0.5424973 -4.6258745 0.24122357 -5.335544 -2.575554 1.0426073 -1.1537651 -0.52287775 0.49113268 2.1336353 3.5957046 -0.5829853 -1.794992 0.39571464 3.560584 6.2334585 6.488496 -1.570071 -0.33134046 1.9035971 -1.8575263 -1.3907034 -5.5285163 -2.743013 -1.325156 2.2761967 4.580397 -1.3517965 3.1504629 0.046595998 4.042587 -1.8500993 7.413938 -1.2526569 4.1836877 -1.917438 -0.052849814 -4.887424 2.6932855 0.49092746 3.0890682 4.303186	N(2)-phenylacetyl-L-glutamine is an a N(2)-phenylacetylglutamine having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a N(2)-phenylacetyl-L-glutaminate.
129626665	2.5948625 6.6040063 1.9102056 -4.286516 -0.8169047 -6.1844707 -3.7035441 2.6844351 -5.6474433 6.716791 8.14857 -7.1139803 1.1941007 1.236341 1.5120783 -4.458462 3.8321302 4.346322 -12.058315 2.903558 -1.6616365 -3.772159 -2.6132596 -9.569401 -5.043129 6.755875 1.7879392 10.831499 -3.9238534 -6.3654594 0.18323052 -4.7233243 -1.8260012 5.2883797 12.416694 5.4614496 -2.5715647 10.808864 -0.77947307 4.5143733 -0.94766605 -6.4842563 -0.549295 -0.807438 -8.6119585 2.5087953 -0.5860857 3.0360827 -2.0020032 6.8871408 6.595841 3.804379 7.1625032 5.557206 4.1015625 -5.071451 -1.3427588 1.0072674 0.36860624 -3.8661067 0.6563835 -9.132373 -0.35818973 10.930266 1.8268331 -0.41016805 2.1057692 0.681643 4.214681 -8.951285 3.1182714 -0.74361026 -4.2445774 2.677272 -0.42991132 0.9506205 -4.0153804 9.009833 2.377573 1.7331159 -4.531419 -1.4371586 1.4624028 8.273723 2.4975913 -0.37529898 0.7573903 1.0497392 9.391734 -8.041224 1.5124549 4.111339 7.402878 -2.19907 -1.8570826 -2.072979 0.4132927 0.62323505 1.682478 3.0025663 4.0329094 1.3924315 -7.175563 -1.0336738 -5.6240377 5.785718 0.12000544 1.2188642 4.741648 7.266826 -4.570096 2.9598546 -8.687459 -4.709828 1.3793832 -0.2916426 -5.4561195 5.9184365 6.16198 10.2564 12.358779 2.2777052 -1.212073 0.037107006 7.5542593 -17.783796 9.85142 11.573391 -5.413573 9.25183 9.163668 -6.593646 -5.2377124 4.3740335 10.086706 -2.4477277 4.704442 1.1830721 12.991886 4.977733 -4.4703193 0.24617863 3.098801 5.8533306 10.830482 -13.462046 -5.316249 11.446233 -8.81596 0.41464084 1.8753686 -1.3380303 -9.913455 1.7931688 -3.0699723 3.6696324 4.182889 9.294915 15.398447 -3.32979 -12.793854 3.8370614 -3.2885015 -5.571095 8.178057 0.20826608 7.1475186 10.035035 -4.4311347 5.5602612 1.6421577 6.521685 1.2552922 1.7257838 -1.7580539 1.4876424 12.12965 4.8937006 -6.9055114 -5.3610315 -0.7410588 1.929363 -5.804265 0.29997975 6.882195 2.4653354 -2.0057268 -2.4166245 4.466972 5.854218 3.1223958 9.980585 -0.15706088 0.37132186 1.2089849 6.373169 4.4868345 4.5609574 5.6849523 2.5798304 -2.6290848 0.49707296 3.2037704 3.616513 3.896031 -6.052947 0.25648147 -3.815845 1.0623547 -0.9213567 -2.246971 1.684563 4.568424 -10.227451 2.761844 -2.4975896 -1.2054092 -5.357646 6.7759337 -5.137501 -3.638725 7.3546915 -5.862749 5.6835866 -14.966019 2.3190799 -8.486215 -0.1898933 -3.7767887 5.4914913 3.6243634 1.0321573 -1.6731827 -3.8491652 0.818784 0.39862186 11.5426035 -1.6474367 -8.481209 -5.2201505 -2.2009919 -2.7843068 0.084281 -1.9281925 1.8755801 3.680437 -0.4056741 -1.4281725 -4.204048 9.13858 9.156001 1.5440474 -2.498163 2.7758777 4.5883207 -2.8570843 8.802447 -6.3828917 -9.765645 -5.5859146 1.9298383 -6.671428 -2.1411397 -2.7869473 2.3988783 0.57050467 6.749027 -4.2392497 8.444891 -2.9895155 -5.7866135 -0.67726874 1.5035584 1.8413014 1.8295933 13.414253 -1.3326896 -1.6826063 6.2179613 -4.0394864 -6.1140175 3.659009 -1.9053195 -0.3568204 7.6226845 3.2454505 -0.52836907 -3.973264 9.21481 6.8830233 5.081985 0.018807426 7.2052155 -0.35123405 4.549662 -4.3591695 3.4646697 0.12251484 2.9589572 4.0709424	14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoic acid is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 20. It is an omega-hydroxy fatty acid and an epoxy(hydroxy)icosatrienoic acid. It derives from an arachidonic acid. It is a conjugate acid of a 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoate.
79143	-0.8376399 3.153602 -2.172983 -0.251153 0.9637351 -4.331427 -3.5474167 2.363956 0.38379604 2.0056813 2.39683 -4.3941493 -1.0316166 4.9438477 -0.21455267 -1.3801749 1.0489489 0.4529141 -4.5055366 1.8877894 -1.6326258 0.069443345 -1.9715374 -0.56169224 -0.8528084 -0.45802665 -1.4628073 2.3209014 -0.23709708 -3.3840532 0.32355323 -0.11343152 0.6092875 2.3523037 1.9844524 0.6177504 1.216572 -0.16415879 0.60133106 -2.3111281 0.52707654 2.2393308 -0.10887257 -0.86692774 -3.3308542 -0.77820003 1.9059083 -0.13411954 0.9543821 0.5329476 2.4264684 -0.5068438 0.36291134 1.090279 -1.053154 -1.0141345 -0.6676324 -3.0907977 -2.2977095 -1.6569828 0.5765157 -0.5801401 1.0025449 0.7331955 -2.0125947 -0.17655666 -0.40922984 1.6144909 -0.39384702 1.3226413 0.23035039 -0.17771855 -2.8049374 -0.21142204 -1.2742276 0.0945158 -2.3954868 3.0381007 2.1943629 2.2145805 0.384938 -2.4954498 0.45169765 1.6073452 -1.406499 0.2974641 1.7771871 0.89567757 2.3366914 -3.0862904 -1.4441035 -2.7622733 1.1751566 0.29815376 -1.1631459 1.0853027 0.11339731 -0.5319835 -1.0974787 -0.092843115 -1.257495 -0.80424553 -2.5476792 0.2524712 1.2289255 -0.2312816 2.6940768 -0.9196334 -0.658508 2.7586784 -1.4176954 -2.08619 -2.7444167 -2.2823014 4.7715106 -0.8961739 2.1522775 0.86535317 2.5042758 2.0935338 1.8660965 -1.8101286 -3.1987305 0.151517 2.5376616 -0.6081786 4.670785 2.5674064 0.0471835 3.1170135 1.4886775 1.3862824 -3.7723866 1.7181365 4.6233807 0.5546373 1.0138017 0.32512614 2.2526364 3.2442021 0.9676683 -0.7836542 0.53447926 1.2741227 5.0503535 -0.25943944 -1.5327058 4.070506 -3.3173225 0.5192087 4.0890408 -1.547285 -5.883104 -0.26166546 -1.4165503 0.4480191 2.3745258 1.6149021 2.208879 -3.8522172 -0.16747075 -1.4929004 -4.540416 -2.0083187 0.96185803 -3.339315 6.5401535 2.13964 -1.0012327 -0.5861443 0.9043623 -1.7221133 4.08535 -0.6459819 1.7533995 -1.473269 2.0673947 -0.34765133 0.34340993 1.6797212 1.1954045 -1.015138 -0.5028344 -1.9159043 3.2860637 -1.4294274 -1.6986694 0.9105975 0.49900633 -1.2626724 5.570674 -1.5903267 -0.22924317 -0.57576406 -1.8029629 0.806321 -0.17851295 -1.3938473 -0.65906507 -0.4745231 1.1331989 -3.3075728 0.69572896 1.002496 1.302475 1.8610513 1.7583903 -2.7661686 3.591823 0.61511326 0.1019167 2.786478 1.6788192 4.52818 0.91378206 2.4281034 0.5865174 2.8915806 -1.3834865 -1.7086419 1.0432208 -8.08157 -2.4799557 -0.7086763 -3.4439545 -0.42785197 0.255506 -2.7416391 0.09539156 -2.6897001 1.327447 3.022901 -0.22508428 0.44895428 -1.2788715 0.049597964 1.0251174 -0.1938445 0.6957415 -0.6882943 1.577239 -3.4714956 -2.8422685 -0.041639846 -0.35273328 -1.1133499 1.4545084 -0.6743904 -1.0010799 -0.006936386 2.7949646 2.3913462 2.1624248 0.7093144 -0.40892243 2.692211 0.312109 -2.6073008 -0.51534647 -2.2287104 -0.4056401 -0.3579359 -3.0406413 1.6619669 -0.9850745 -0.530905 -0.6993322 1.1542746 -0.118232906 1.7630078 0.5728843 0.19807616 1.117164 1.7806922 4.4433084 -0.22983247 2.618219 -0.45534652 -1.4170096 -0.5103767 -0.5478674 -1.9803662 -1.1175888 1.8265027 0.9108893 -1.7103899 0.73046046 -1.4061207 -0.35657325 -0.539418 0.4849282 -1.2815136 4.073021 -2.5256727 -0.09555106 -3.2439623 -0.22879183 0.91840875 -0.44303584 0.7833815	1-methylcytosine is a pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group. It has a role as a metabolite. It is a pyrimidone, an aminopyrimidine and a methylcytosine. It derives from a cytosine.
44602463	-3.8008745 10.845837 -2.1660063 -4.52933 -1.7997633 -17.00721 -10.374943 5.017206 -2.0099144 2.1756907 10.887364 -12.619037 -2.7719653 11.138527 6.93634 -3.4197187 2.6252344 -0.089460075 -22.32715 9.0932665 -11.096141 -9.42288 -1.8000138 -10.78138 -1.9223813 0.6738199 -0.07969922 11.401462 -6.3734236 -8.849839 -0.8234231 -2.8273337 2.3929667 7.2856407 4.408517 8.967387 -0.6942575 6.9794416 -3.0413675 1.1798611 -4.729444 2.5419457 -0.51852894 -6.866285 -2.3234124 -2.910561 8.96237 -2.985367 -2.8535979 10.596809 11.180592 3.2828445 6.5584517 6.750038 0.63135755 2.8148086 -4.8876414 -1.901542 -6.207143 -2.978605 -0.8467198 -6.299945 0.84941494 5.754406 -5.320267 1.9807901 4.55772 1.370529 -1.4253047 6.31086 3.9481628 3.1351535 -2.9349494 2.0639055 -5.845471 -4.781901 -11.461705 12.787154 10.064842 13.871917 -0.7588496 -8.47412 1.5024221 2.8641572 0.792047 -6.071978 0.60009825 1.5316962 14.983059 -2.792093 -2.621751 -11.113672 -2.4360805 2.5574338 4.1720095 4.902876 3.9662209 -1.2937524 -7.399183 2.0424752 -1.9880819 -5.629459 -11.540346 -5.786234 6.574752 -1.12889 -4.217546 -2.4360611 2.1781163 -0.77052325 -7.373044 -6.0120177 -6.0102324 -1.9851714 9.7606535 -4.8718033 -0.34705472 3.1638873 3.4539452 12.31505 6.572068 1.9171519 -11.60528 -4.6013684 10.740501 -9.19377 11.379473 11.003883 -5.817209 2.8693733 7.3373284 3.079869 -9.907401 6.076995 14.042467 3.048502 -2.0775387 -7.430323 7.9295864 7.409882 -6.958931 -3.0998912 -1.805927 7.89341 18.098251 -11.993195 -2.551385 3.67172 -6.176663 0.8094236 11.860688 -5.5550537 -16.67035 2.6111283 -0.19464995 3.6404004 10.045093 3.2789369 5.570138 -8.932578 -6.185859 0.840677 -5.801636 -4.08648 9.618444 -3.429513 18.427275 3.6113358 -4.934701 -2.8918164 1.7671149 5.30263 9.321571 -4.663882 -0.78417206 -0.18319744 13.100822 7.824702 -8.341865 -4.2504816 4.0208564 -0.35592225 -13.789356 -0.44497812 6.0126524 1.0793512 -5.389985 3.670486 3.24644 3.1528912 8.2643175 2.7160144 3.51973 -0.76900935 -4.9101663 -2.269029 6.8594036 0.4634218 -2.767071 -3.4870567 -1.7155955 -9.061866 5.7228875 6.7455916 4.38734 1.7536961 -2.2137837 -1.8388622 8.23446 4.06819 0.65287167 5.2600646 -0.111085266 2.6634345 5.6010323 4.2122397 -3.7152896 3.1566472 1.5563902 -5.981721 -0.4752574 -7.5048866 -7.6804676 0.30658114 -10.951381 -2.850358 6.217903 1.950088 0.24526094 0.6047062 3.2358818 13.756318 1.4721495 -1.0697439 -1.3160247 -4.5601325 0.56931806 1.5145628 -4.9395714 -5.5940604 -0.12678456 -7.105469 -3.7469347 -0.91612303 6.009128 -2.0507028 3.603432 -2.8806267 -5.931961 4.079764 4.66693 8.497511 4.999516 2.6110284 -6.4202785 -2.2509038 4.877326 -9.04735 0.8614323 -4.113181 1.524764 -8.0387335 -3.4869683 4.023321 -6.479706 -1.4304988 0.085196674 2.0404973 3.5397716 2.894402 5.790218 -4.0583377 -3.2070034 11.164553 19.251087 2.9608688 2.5464454 -0.01395677 3.420336 -1.6400065 -10.835846 -7.9751415 -5.335421 10.9574795 13.901714 -7.0243554 3.3698053 -0.07812953 14.071974 3.8437238 5.985218 -1.1842906 15.511949 -8.960598 0.9323263 -9.550709 -1.5857493 -0.3233559 7.1912136 7.75845	6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid is a polycyclic compound comprising a 5-hydroxy-4H-chromen-4-one core with 3-sulfooxyphenyl and 6-gulonate substituents; which can act as a non-peptide antigen. It has a role as a carbohydrate allergen. It is a conjugate acid of a 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonate.
121225493	-2.36408 3.9026 -4.4022527 -2.0274858 -3.1444259 -7.159519 -6.052666 1.7177844 2.5062835 1.20137 6.8460503 -8.38673 -0.21935369 11.546119 4.9607415 -1.1778481 7.125406 -0.9704168 -13.123924 5.526844 -3.4824438 -7.1356187 -0.7394484 -4.1768184 -0.37076715 -1.2773716 -1.2517543 8.939225 -1.462565 -4.391759 -0.8310648 -2.1124847 5.059257 6.5031214 2.369511 4.705367 0.07927289 2.9064028 2.1549003 -0.9684562 -1.0280291 1.3551867 0.45526344 -7.9872656 1.736611 -4.070501 5.6676664 -5.0418787 1.7028291 7.1631327 6.9943304 -1.4532242 4.3583317 5.530639 0.85554624 3.4245605 -4.358843 -5.2614484 -3.0568986 -1.7904961 -1.4409051 -2.2543721 -2.99803 3.2464774 -2.3665354 0.34358093 3.2837489 5.9650164 0.117969915 3.8370216 3.2587512 -0.16186953 -2.716451 -0.15795861 -1.881316 -4.462539 -6.272727 11.712825 8.46048 8.926276 -0.46036884 -4.734594 1.3113542 2.0250711 2.2044942 -2.2057588 -1.1245388 -1.8959129 10.751118 -4.686443 -1.7563003 -3.353797 -0.16314988 1.3745784 -0.67479265 2.4194 2.8046248 1.1318381 -3.3031437 -0.6741601 0.14920259 -8.654876 -8.481887 -1.9849938 4.991007 1.8810413 0.86447203 -5.049057 0.8164566 0.49703306 -5.447234 -0.67895013 -2.9593472 -0.9522395 5.82252 -2.7145405 -0.18369119 -1.6693693 3.2327251 6.169606 4.8181796 -1.1020782 -5.3732214 -4.261869 6.1567855 -7.936733 7.7069445 3.2239609 -4.2634754 4.0022187 5.1501675 1.176287 -8.124963 3.6133378 11.500017 5.31207 0.26539475 -0.8329473 4.858926 9.790893 -2.5377884 -2.3170924 -3.8076851 4.245089 9.63138 -6.668931 -2.5963871 2.769377 -5.8189745 -1.496949 5.739918 -2.9030783 -13.501006 3.412115 -2.39976 0.5767463 7.576814 1.8239347 -0.49584216 -7.449191 -3.5836475 1.2849146 -2.8338819 -3.8663237 7.0904074 -4.543209 12.748971 5.8492575 -5.486109 -3.2844315 0.3342111 3.2371871 6.4027176 -1.5814434 0.8822202 -2.395153 4.277721 1.3694928 -1.7520539 3.538696 2.5715036 0.011729799 -8.389731 -3.6185493 2.148749 -1.2648998 -7.724266 5.9420414 1.6986623 0.59575266 4.768919 1.2051376 1.3905652 0.42172065 -5.224396 -2.0526626 4.7306232 -2.8165703 -1.5433325 -1.0159445 -0.5696035 -7.4273643 1.1699466 5.262654 -1.5117018 0.865801 -0.22941782 -2.942764 3.8733845 2.5820005 -2.4989004 6.0994253 1.6193551 -1.3084604 3.7604926 1.4669148 -2.071058 3.623886 -2.3365252 -1.4579774 2.4043422 -8.067179 -4.8140206 -0.08705774 -5.1715384 -3.0470133 7.052934 -4.190214 2.5632124 -5.4117794 6.0256 9.116314 3.8098943 -3.1962168 -2.0219982 0.5279541 -0.008172743 0.67218935 -1.5916839 -2.4989502 -0.4029697 -6.337157 -6.6960244 1.4907469 -0.49217966 -3.854212 5.417244 0.16832086 -5.431245 -2.2677922 2.5346217 4.4473886 2.5414913 -0.0046482906 -2.871783 0.21939053 3.8075662 -4.13148 2.4095037 -6.1224914 -0.6810013 -4.5513725 -3.8251429 4.945201 -6.4077153 -0.0381255 0.21787614 -0.009426538 0.90276814 4.4054246 3.9323409 -3.5843613 0.5608754 10.169085 8.987077 -2.5175364 3.5112166 5.307343 1.7614663 -1.9349868 -12.129065 -4.9012594 -4.737647 6.6977215 5.331858 -4.1052947 0.7148528 0.7094103 6.7287908 0.9301915 1.2651803 0.8210952 8.3115635 -2.6103573 2.8061218 -5.5583515 4.3172345 -1.2015408 0.623647 5.3762608	Chloromonilicin is an organic heterotricyclic compound that is 5-chloro-10-hydroxy-8-methyl-1H-oxepino[4,3-b]chromene-3,11-dione which is substituted at positions 1, 5, 8, and 10 by methoxycarbonyl, chlorine, methyl, and hydroxy groups, respectively (the 1S enantiomer). Found in Monilia fructicola and in the mycoherbicide Alternaria sonchi. It has a role as a plant metabolite and a fungal metabolite. It is an organic heterotricyclic compound, an organochlorine compound, an epsilon-lactone and a methyl ester.
53359462	-0.64886177 6.110024 -3.6661587 -2.9243824 0.670867 -8.079784 -5.312597 2.2278852 -1.7940707 2.5501423 8.142629 -7.419722 2.895805 12.010926 6.127143 0.47968668 6.5307384 1.9556134 -11.177091 4.9956784 -3.4653916 -5.7094994 -0.7715818 -6.5011134 1.0458531 -0.695151 1.289577 10.110945 -2.4632068 -1.722797 0.15537319 -2.2790878 4.4909983 4.4107885 2.2141895 2.9538276 2.7168467 1.6326485 -0.33876285 -2.8861084 -2.341425 1.944417 2.3270466 -6.245599 0.6399213 -4.146857 7.9793334 -3.9554853 1.158484 6.1579437 6.7207065 0.6965081 3.2718909 3.3703582 -2.4894834 2.2442002 -7.739892 -3.2107658 -1.722259 -0.77983373 -2.2996528 -1.4154325 -3.3673084 2.4982493 -0.54887986 -1.1754771 1.5656799 2.733238 -1.211054 2.7387805 3.7744632 -0.037470207 -0.29351202 0.5642525 -0.8120308 -4.8926516 -7.975064 10.921667 9.214543 7.0225515 2.5476205 -4.588145 1.2513268 0.11549364 0.24095023 -2.6677241 -0.89925265 -4.442957 10.374582 -5.1799326 -0.7071133 -6.690865 -0.44345602 0.42522508 -0.21915089 1.7569537 2.0841925 0.6372962 -6.601876 -0.2871351 1.4122357 -8.412154 -9.101241 -2.0269198 6.451901 2.5286772 -1.621685 -4.281363 2.6158032 -1.9372675 -4.6340747 -2.6063392 -2.4985976 -2.2255235 7.7760153 -4.6962357 1.1980602 -2.3339782 2.5683403 7.582903 3.7866447 -0.08784441 -6.0558333 -2.9338787 9.54626 -8.445047 5.7202272 5.5885763 -3.8611937 3.5864542 2.1272848 0.45777643 -8.825626 -1.7520899 11.23735 5.9075828 -1.620326 -4.0531673 3.6020246 7.9764814 -2.4632306 -1.1042111 -0.015085077 5.5808487 9.155136 -6.451451 -2.6440015 1.7670649 -7.15294 1.0144804 8.385078 -3.9398768 -15.349961 3.570042 -2.9025893 1.1425527 5.9136086 1.3114604 -1.6066022 -8.506576 -2.5514498 1.3711296 -1.5567712 -3.7143755 6.5671 -1.8079932 12.141862 4.5624924 -2.8475835 -6.3158507 -2.251648 2.1105154 7.255259 -2.1010313 0.869701 -1.247776 3.2283468 0.08947086 -2.9813182 6.4630947 4.1092496 -2.7201216 -10.790716 -4.9267154 3.1837468 -2.792348 -5.8288164 1.3494282 -0.2876725 1.0337797 5.545153 -0.04431808 1.884159 0.05340569 -7.090908 0.7105455 6.156526 -2.8395345 -0.5986053 -0.3913257 2.514345 -9.711986 2.7062566 4.0025797 0.8351984 0.17704487 -1.4724549 -4.5990796 6.689383 1.294172 -0.43585664 6.2251697 1.5529709 -2.9183254 3.3406243 0.970443 -0.30672774 2.1600122 -0.19133921 -3.990548 3.5303886 -8.705086 -5.6781616 -0.44636443 -6.6802177 -2.353392 5.1677427 -2.969606 1.1036502 -4.2269864 5.336555 8.195932 5.261911 -1.7787498 -4.330216 -0.85146546 -3.1542075 1.1624643 -0.6125654 -4.8581924 -0.111051336 -7.695573 -6.3513155 -0.4292621 1.6005099 -1.3762977 1.445045 0.019650757 -1.8811585 1.5682877 3.3452363 8.789625 1.3960946 2.1469605 -3.1766927 -0.080089554 4.2762613 -7.0167127 -0.73888135 -4.919285 -1.2028648 -5.876504 -5.786998 2.0897875 -9.543324 0.021291912 1.3385243 1.0271659 1.7074308 5.0831304 2.8760207 -2.763265 0.11395872 10.650223 6.897059 -2.409494 4.7451706 6.580401 2.0101876 -0.6781547 -12.050665 -6.316223 -5.233107 7.3796434 5.9906983 -6.361573 0.7718421 -1.1259727 8.9485235 2.357572 -0.68707615 0.6839963 7.675422 -0.21113855 2.4498584 -5.6139255 5.3416667 -3.9084895 1.614366 4.474148	(E)-3-(3,4-dihydroxybenzylidene)-5-(3,4-dihydroxyphenyl)dihydrofuran-2-one is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a butan-4-olide and a member of catechols.
54748216	-13.877616 23.245882 1.2090456 0.22649753 0.61622286 -82.97333 8.213122 4.6301913 41.282627 16.747126 7.9454417 -20.70116 -31.828657 19.273623 25.688917 -17.360487 12.671614 -28.685726 -86.0873 45.38331 -31.40364 -54.295666 -34.368114 -23.118446 -26.933575 1.741486 8.454212 27.227932 -8.67566 -18.489523 0.5799171 -5.334595 10.443481 41.38624 49.97124 11.594481 -18.69336 40.967525 6.0883584 -1.1328608 -34.55235 23.226297 -0.80283946 6.6494656 -17.945803 -3.7457726 4.999983 12.842111 -12.139656 75.36344 27.441944 -2.8037329 41.08879 19.703087 48.865837 10.693628 -24.834337 35.17113 -15.633137 -12.436916 22.963446 -25.767801 0.3831334 20.689934 -37.516434 7.032495 22.451088 15.200979 7.088954 -16.792395 10.981766 8.348764 -36.636944 11.34408 -5.6942263 -31.276037 -71.42132 47.202217 12.228424 26.407347 -29.30076 -31.770998 -18.89919 17.339582 20.224236 -16.411146 9.750048 15.799373 32.699764 -9.467689 -6.048504 -1.8276068 -10.93974 23.870184 -9.571698 -14.491378 43.42277 -4.3321767 -2.4172556 -9.377959 20.65258 -4.5464973 -54.587082 1.7143366 28.8674 11.491176 -14.984593 -10.89181 5.32281 18.61694 -41.88935 18.82553 9.698113 -7.5013833 45.88302 -26.236479 -8.061033 26.257523 29.978216 41.193233 36.2911 10.544288 -40.52529 -29.23525 33.948498 -64.40181 69.37685 24.854609 -41.71013 30.005175 6.111599 10.207259 -43.78066 63.22008 70.7509 15.313985 25.376411 -15.298991 56.43716 48.768837 -29.799047 -5.893991 5.76442 12.543116 85.12828 -32.326504 -30.167976 57.61377 -36.086006 3.2640579 33.53123 2.1155937 -19.977222 4.6960278 3.557525 22.068207 65.32359 27.081036 65.684456 -12.360611 -65.80961 2.529667 -37.575523 8.13113 18.304823 -15.391398 98.69911 27.973694 -50.25741 -8.126936 37.54538 40.985092 35.276577 -4.3946643 -12.320149 4.643503 58.008854 54.02766 -13.132525 -8.584188 -31.762314 19.590008 -42.132236 2.1762114 9.656566 -0.3863569 3.7963035 -22.350372 16.407858 -1.1803328 29.828772 24.494194 22.232292 28.1849 1.8242528 11.6239605 20.91794 4.918144 3.4385104 3.992391 -13.473496 -21.828518 27.577951 55.107998 18.755274 5.81336 -1.9642925 4.1706934 2.4751782 34.955944 -1.7487807 -10.77415 -26.38026 -12.090575 -4.842691 29.281155 -8.707849 -11.969753 11.672721 -18.012207 -15.957149 -0.37326694 -19.41372 34.015835 -15.558706 -37.347717 -31.651049 24.382526 16.337797 22.254246 1.7066673 25.444157 7.5948915 4.263883 -5.926395 8.020793 39.878487 -3.1050787 -56.80719 -24.395283 -8.270451 -5.1921487 -3.951998 -4.532302 18.857 2.4809356 19.120592 -30.6689 -16.355867 -13.127441 13.270599 17.307383 -17.501507 20.866722 7.0845766 27.019796 4.923077 -52.18344 -14.570081 11.252574 -17.118944 -24.892195 10.885197 -4.749017 2.498937 -21.878036 22.511211 24.716047 31.022936 -1.5164024 4.7061124 -3.967988 8.275949 20.835941 58.056973 38.782288 -8.181041 -25.341934 30.294426 16.144302 -12.462515 -11.040107 9.1349745 15.259324 44.574223 -40.533817 -8.077006 -12.969525 49.800476 12.523949 35.35686 -36.36825 64.54583 -12.015609 9.390247 -54.94825 -12.663577 -18.158215 39.86919 16.430603	Alpha-Delta(4,5)HexpUA2S-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-D-GalpNAc6S is an oligosaccharide derivative that is a derivative of an octasaccharide consisting of GlcUAbeta1-3GalNAc(6-O-sulfate) disaccharide units with a Delta(4,5)HexUA(2-O-sulfate)alpha1-3GalNAc(6-O-sulfate) disaccharide unit at the non-reducing end. It has been isolated from a partial chondroitinase ABC digest of a commercial shark cartilage chondroitin sulfate (CS-C) preparation. It has a role as a mimotope.
91828264	-3.9493985 7.0144706 -4.7745333 -2.6620445 -1.68317 -14.551708 -10.954506 3.9893198 0.070447356 0.5136061 13.511797 -17.135696 2.0343509 26.17006 10.399287 -0.81797874 13.458949 2.447842 -22.26171 13.967188 -9.962776 -6.2818217 0.18013431 -13.494003 -0.49201155 -1.9575865 0.29455435 18.961906 -7.822171 -5.4470215 -2.1565948 -4.7654686 10.979042 13.873741 2.962827 9.735542 1.8117918 6.0064445 3.1870418 -0.35478863 1.2231226 5.9115076 -2.2595325 -11.436209 3.628618 -3.5137198 16.14317 -8.980379 5.1319933 7.8712044 10.568551 -5.354566 4.560499 10.359081 -2.5075886 0.060383953 -10.108846 -9.276636 -10.046722 -3.084695 -6.7175198 -1.8985202 -3.350112 7.4700193 -6.3800855 -2.3485327 -1.8287702 7.9339294 -1.0262647 6.4619517 6.2634583 1.7422594 -5.1517644 -3.2770448 -5.673085 -6.474549 -13.186835 16.612951 18.110561 18.797222 -0.62093234 -11.683282 -0.86709064 5.239028 1.238974 -4.073045 -3.6940684 -2.3201363 16.432957 -7.8229847 -6.6183004 -7.03033 -0.19418035 3.6647928 2.2457998 7.402768 0.39805457 -2.2430975 -9.457678 1.1173972 -2.2752237 -13.732901 -14.851731 -4.3526483 7.82471 -0.10290602 2.9454322 -10.87862 -0.458059 4.9536424 -4.297127 -6.6214113 -8.909684 -1.5216908 16.635841 -9.746365 5.931592 -0.6846 6.465762 14.798916 6.9520183 -1.7760484 -12.962928 -5.139003 16.167946 -12.417757 17.797005 10.115569 -4.901706 8.528022 9.369799 1.2822194 -23.471516 6.3004313 23.166517 8.356609 -3.0557714 -6.1367044 10.049525 20.80804 -8.004326 -7.2586064 -2.0502732 12.342023 18.134182 -9.416414 -5.4888654 5.357449 -10.647482 4.9193773 12.500385 -0.4324275 -30.416082 2.3115954 -4.9728227 1.8448534 13.476116 1.0579531 2.3865836 -17.543188 -10.467097 0.62470275 -9.968779 -8.928575 12.47992 -15.931635 19.934973 11.736431 -7.812847 -6.91618 -4.8377323 -1.5379301 13.332352 -5.1578493 7.6663485 -2.688442 6.299458 5.8763676 -4.8274856 4.5588436 14.375796 -5.7790995 -10.033468 -3.7413821 11.871692 -10.507083 -14.84754 7.6383386 -1.3569671 2.7225742 16.534151 -2.8269532 3.2426467 -3.74913 -13.620841 0.53101593 7.208022 -8.780712 -3.456045 -5.8405538 6.248531 -14.356372 6.569452 5.140596 -3.110144 5.8373747 2.7077663 -3.3513858 12.585414 6.92104 -2.8558307 13.458616 1.9200095 2.772613 16.042566 2.832034 -2.1208522 6.731573 -4.794245 -1.9855226 6.6298437 -16.191395 -12.619858 -6.5354204 -16.219978 -2.4227371 12.598175 -8.520793 2.6971378 -10.705335 6.0882726 14.957796 0.29078493 -4.809388 -5.479718 2.1274517 -1.4993407 2.1159282 3.8629577 -1.9546167 7.178805 -14.174852 -9.688194 -1.9154764 -0.6461805 -5.2466407 10.382139 3.6650417 -5.2955446 5.1955504 8.8707485 9.904296 10.992082 0.22377995 -10.982982 -0.3436244 5.8146467 -12.975798 5.7785068 -12.114361 -0.59792536 -10.712295 -15.568616 8.54444 -18.86038 3.0309253 -2.9207387 1.3634155 4.515476 7.458936 8.116324 -5.556914 3.495673 23.042877 18.331347 -9.531306 8.759482 8.47459 -1.3031466 -6.295207 -19.059813 -12.327456 -13.140571 11.128357 9.562302 -9.945691 6.483487 0.06917904 11.012738 -2.1278296 5.416739 0.75261617 16.693804 -9.287833 2.8896513 -7.2140656 0.9735263 -2.3277688 5.900097 6.6790924	YTM-T is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356 It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a pyrroloindole, a thioester, an aromatic ether, an aromatic amide and a polyphenol.
637759	0.42594934 3.2579358 -0.46495855 -2.577505 -0.5830364 -4.3282967 -4.326544 1.3972204 -3.8212638 2.7184925 5.4782047 -2.4879558 2.2723503 1.7639542 2.2010486 -2.3810933 1.4449444 0.008439392 -4.4055605 2.2192552 -1.581743 -1.0262753 -0.08526929 -3.6763484 -1.1418741 -1.1603214 1.6967212 4.953436 -1.3112636 -3.3208501 -1.2430866 -1.1129491 0.50712353 0.91673875 1.812239 2.6461432 2.990055 1.157277 0.91418827 0.85467213 -0.47360992 1.7581973 1.0702214 -2.2119713 -1.3234806 -0.37728086 2.742818 -1.6810404 -1.0724479 0.28552753 4.407148 0.3613938 0.10158572 1.2591213 -1.3214824 -0.8023316 -1.8888372 -1.4626178 -1.1907327 -0.25213024 0.4050398 0.8525878 0.21374837 1.7815657 -1.1991522 2.6839557 -0.51120234 -0.31094533 0.52111304 -0.7671705 1.1910597 1.7701362 -3.2012153 0.41895813 -1.423378 -1.1921475 -3.6001532 3.124024 2.7174554 3.838247 0.49318293 -1.3427722 0.39270034 1.1756663 -0.9058998 -1.5073643 -0.91194177 -2.683054 3.182857 -0.74021894 -0.44147393 -2.9349105 1.259515 1.3947229 -0.33905083 -0.49760348 0.36021173 -0.80442536 -4.1159577 -0.40352774 -0.04405412 -1.558061 -1.7243181 -1.2185552 0.060246184 1.4575828 0.060674027 -2.930549 1.6585265 0.025439054 -0.40119126 -2.2114809 -4.059798 -2.7373846 2.397429 -1.7189924 1.1726748 3.1242259 0.28709888 3.3308706 1.0894055 -1.0129864 0.19981259 -0.88712674 4.1453648 -4.484104 2.265267 3.1542249 -0.096381165 0.62426704 2.3240924 -0.3847491 -4.6950088 0.9440018 2.1198747 1.1753846 -1.3553327 -3.5857065 1.6807072 3.3615777 -0.17699446 1.0223153 -0.20377988 2.06391 4.8544273 -5.7496333 -1.3806673 1.0821289 -2.2590163 0.12487662 3.027454 -3.0256603 -5.796832 1.7151108 0.47631276 -0.6786882 -0.39476168 -0.02370502 2.3416307 -4.3355227 -1.9059689 0.58119726 -0.26925784 -1.9048538 3.183891 -0.042154327 3.8098574 3.4693456 -2.478348 -1.5762181 -0.27146947 1.7660675 2.3086956 1.189107 0.81198615 -1.6646948 3.4914742 0.3757049 -3.3784742 -0.97132325 3.844228 -0.7235378 -4.2413726 -0.615013 1.1380494 0.50076324 -5.052368 0.85955447 -2.0819976 -0.44227952 3.7279434 0.068310544 1.0307367 -1.5362442 -0.6567801 0.26476085 4.520575 0.0181044 0.84532577 0.81615293 0.35985902 -3.3833182 0.60084134 1.8145579 -0.18042152 -0.6022971 1.4730506 -2.1236467 3.8697855 0.5944119 -0.60141194 3.5791514 2.2613552 -0.5890381 3.1034865 -0.016719267 -0.9713527 -0.49225992 -0.12388335 -1.3188013 1.0541058 -0.831437 -4.389559 -0.87357926 -3.1846542 2.2582436 2.0575173 0.1530343 -0.079161756 -0.08807093 1.3808086 4.819466 0.8972139 -1.4104168 -1.2652528 -0.95475674 -2.3603106 -1.3238114 -1.3127322 -1.8656721 -0.6414332 -0.97915053 -0.6232758 -0.41100582 -0.69571 -0.2505394 -0.048389494 0.31759793 -2.9531057 1.9364209 0.7669257 3.1641572 1.196859 -0.66183364 -1.5368314 -0.81296325 2.6829188 -1.0234305 -0.24628489 -3.3227568 -0.45242912 -2.3964207 -4.0214815 0.16089837 -3.3513906 0.72451365 0.3542798 0.74256575 0.8107105 1.1699541 0.22658874 -1.9203473 1.30888 3.968952 1.7319468 -1.1145204 1.1670938 4.00262 0.7105756 -0.20783895 -4.889962 -0.6941536 -1.9396411 3.1528113 1.0104314 -0.5517675 2.843844 -0.203208 1.9114045 1.419069 1.0788978 1.1911731 1.6139876 -0.5608977 0.65275663 -2.1667387 0.91197556 0.50891876 0.6990002 2.4944854	Trans-benzylideneacetone is the trans-isomer of benzylideneacetone. It acts as an inhibitor of the enzyme phospholipase A2 (EC 3.1.1.4) of insects like diamond back moth. It has a role as a flavouring agent, a fragrance, a bacterial metabolite and an EC 3.1.1.4 (phospholipase A2) inhibitor.
23703973	1.1142105 4.549388 -2.8552957 -2.730146 -0.6754227 -3.338716 -5.3356137 2.230104 -2.725341 0.77183044 4.206126 -4.7964816 -0.42044753 4.853539 -0.090741545 -2.3880494 1.9085464 1.3740435 -5.996203 3.0315952 -4.078959 -1.876712 -1.0882185 -3.9209146 -0.43461627 -0.0050347447 -0.46211284 3.3231523 -1.2744939 -4.328753 -2.3206675 -1.8230016 3.164832 4.0338864 0.40752578 3.8649087 1.1402311 1.2094791 -0.91359144 2.4694688 -2.7723765 -0.64453936 2.3294878 -1.1961305 -2.4962504 1.8982911 5.8801613 -4.616602 -1.6857371 -1.7123977 4.9344583 1.1026351 3.414648 3.7778296 -1.3401399 1.173983 -0.60998267 -4.2714963 -4.098215 -1.2717953 0.8570711 -0.7249113 -0.050735436 2.286275 -2.3276052 1.747862 0.6313724 2.1213658 -1.4553518 0.9312186 2.438829 2.1635666 -1.9880245 -2.1313574 -2.8823867 -2.4884243 -1.9270617 2.9918962 5.799431 4.643232 0.5724445 -5.4135017 -0.09300118 1.2841814 -0.9320155 -0.32803765 0.0028443858 3.1518178 4.9759283 -1.6671205 -2.4979608 -2.9813612 -0.37050253 1.7184453 -2.2472193 3.8803818 -0.37580782 -0.7438778 -3.407484 1.5253315 1.0247328 -4.171993 -5.028344 -2.0179813 0.5020762 -0.10545811 0.23746146 -1.4443935 0.16500205 2.3401468 -1.9084216 -2.333098 -4.061678 -2.761224 3.702667 -1.7728215 2.3419085 0.70967877 -0.23462006 3.6001449 3.135217 -4.14914 -4.59727 -0.9199018 2.9307213 -3.5502715 4.5134845 3.5361278 0.82670707 1.4403282 3.3049798 -1.2250309 -5.995223 2.434103 6.0551057 1.2604966 1.3552109 -2.4473786 2.568183 2.6018817 -0.51535976 -0.16811122 0.672964 2.5927272 6.846682 -3.8262036 -2.1829367 5.027789 -2.4949324 -0.48529574 5.161681 -2.3794734 -5.4366493 -0.4169107 -0.9472109 -1.230081 3.9422657 0.5203539 -0.46496692 -3.7455766 -1.447466 0.20374635 -6.228146 -2.0455532 2.327267 -5.9584937 8.488705 3.4070046 -1.7376058 -0.8357938 -0.96341425 -0.7741556 6.2284894 -0.9176347 3.011753 -2.0410914 3.6418655 -0.13459006 -2.8502934 0.28510165 5.029454 0.0023011938 -3.4438705 -1.9214785 2.5039368 -0.215794 -3.8536823 3.5870512 -0.907183 -0.43072367 8.07983 0.888803 0.76003146 -1.1694992 -4.621032 -0.8583617 1.3188547 -1.2837881 -1.5777837 -1.827236 0.44658747 -5.9510617 1.0349773 2.2719553 0.56838745 1.0364866 0.9409796 -1.9167451 4.3867917 1.0661998 -1.1566141 4.448292 3.060753 3.4592366 4.5902514 0.056465015 -2.2904994 -0.016662717 -2.5795834 -0.5122437 2.9173737 -6.0865383 -4.0708237 -2.154172 -4.842502 -0.9869443 4.864563 -4.8659215 -0.31420034 -3.398494 2.2560453 4.6855397 0.65074724 -0.44821653 -0.71239406 -0.027177839 -0.5893314 0.48797292 0.58730114 1.3744422 2.0733867 -6.753903 -3.7296994 0.8625416 0.08414891 -1.3010021 4.2372804 2.8667722 -3.6685104 1.6393341 3.844491 3.9556658 2.574125 -0.75916386 -4.195358 -1.0785031 3.7802582 -1.4318824 1.0195476 -6.254018 1.7414525 -2.5931485 -2.9040818 3.2084296 -3.4659915 -0.2860663 -1.4811023 0.9883572 1.9992621 3.1499593 1.7066274 -0.38834047 3.1449397 6.5865483 6.860694 -2.7716522 2.5286732 2.8530316 -3.6285315 -1.1874571 -5.082011 -3.7362149 -3.5552385 2.2511692 1.9434273 0.09032087 3.2105958 -0.27384502 1.2393578 -1.0373411 4.283657 1.4742212 3.9054537 -3.4948537 2.7440193 -2.3648334 0.010613278 3.3517883 2.3493474 0.66935474	Benazolin-potassium is the potassium salt of benazolin. It is used as a post-emergence herbicide for the control of annual weeds in crops. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a benazolin(1-).
44229083	0.33462483 5.2215104 2.4032688 -0.616313 0.3771961 -11.624072 1.5419664 2.1177735 6.155257 3.7559998 2.5686219 -3.320288 -4.100281 1.9666476 1.7053854 -2.5476763 1.96806 -4.0955343 -11.806337 5.5872188 -5.0394173 -9.941324 -7.608476 -2.9991717 -5.764962 1.6244767 1.7219442 3.5191956 -0.4929208 -4.8271503 -0.08184496 -1.5254185 1.8512813 4.9674206 8.64729 1.7946191 -1.4722192 5.8799787 1.1827258 0.6397561 -6.3984647 3.0293064 -0.92525107 -0.8642036 -3.3989205 1.4992106 1.7063414 2.1001883 -2.0893853 7.6436815 6.9909 -2.2248268 6.3249106 2.5538883 9.491826 -1.3021735 -1.6922902 3.7180371 -3.6996458 -2.228198 4.477875 -4.072228 1.9351496 3.2940066 -2.6549969 1.5738991 3.6119804 1.5992686 0.9996933 -3.795169 1.2394828 3.0518456 -7.840882 1.6188221 -0.34821105 -2.464628 -10.208298 4.4014444 0.57180464 0.90092605 -5.086749 -5.764908 -3.8039782 0.32833818 1.7305384 -1.6925657 6.448184 2.6165175 5.0419703 -0.6482455 -1.7325119 0.4861995 0.84197176 2.2698686 -3.09136 -0.092413366 8.16973 0.30431697 1.1566007 -1.754283 6.120962 0.9303155 -7.7756996 -1.1403756 1.9689261 -0.28291988 -0.9075647 -0.6331532 2.8852673 4.548486 -5.9635286 1.2358025 0.41301256 -0.06843309 8.656617 -3.2518523 -1.598856 1.0776167 5.8945 3.8438642 6.2951736 0.35126773 -8.690748 -1.7833245 4.286273 -9.667588 9.988985 6.322727 -4.6074586 6.02507 1.35605 3.5918448 -8.116321 8.959929 11.295972 1.6610736 4.858975 -1.8579433 10.446774 6.9023705 -1.5353402 -0.5528337 0.57633084 3.7601864 11.858458 -5.7289667 -2.4796274 10.384745 -6.371741 0.84460056 4.8438315 2.420837 -7.582159 0.57642853 1.1606392 2.7445774 9.691737 6.277203 10.384495 -2.459562 -9.529962 1.6000843 -6.673012 -1.398041 3.1807537 -3.5735295 13.218318 4.2312384 -8.619642 0.091948576 5.3381805 7.1707563 5.3081865 -1.1478322 -1.848651 -0.94836044 9.290032 7.6951547 1.5456486 -1.3012018 -4.8497376 1.4815738 -5.532893 -0.6490676 0.20988743 -1.7802881 1.5372424 -3.6871717 2.193442 -0.23163724 4.0585384 4.704885 2.2241814 2.559398 -1.2518964 3.189505 2.283851 0.44563162 -1.2662582 0.48213598 -3.5083222 -2.4615054 3.8991058 7.668914 2.8377192 1.0060158 0.45589238 0.88409424 2.2605345 5.294881 0.9940959 -1.475476 -3.4600372 -0.73440486 -3.0580363 3.706716 -1.2632569 0.88167185 5.2418838 -1.4608313 -1.7475461 -0.53853893 -2.3624706 5.3420777 -2.7030144 -5.9703345 -3.916366 1.1961484 0.6686908 1.7736647 -0.7554002 2.696684 0.101570785 0.9426818 -0.7931402 0.18565023 5.9753675 -2.147009 -5.386496 -3.1775901 -0.14657223 0.042186767 -0.68779284 -2.6804273 5.849378 0.67142045 0.79861975 -2.3066812 -0.48925102 -1.1526484 2.4524214 1.6582848 -1.9781098 2.4818244 2.0460818 4.6519465 -0.02824679 -7.76067 -2.7333546 1.1676692 -1.9762368 -2.5067818 1.3536712 -1.1149486 1.9830282 -1.835841 2.5566068 2.503237 5.2476134 -1.8045307 0.7551901 1.7092575 3.5921385 -0.9842385 8.211047 7.2079296 -0.22565015 -6.1037927 3.482779 4.2751493 1.3200862 -2.5529692 -0.59776807 -0.16539188 4.9494524 -5.909591 -1.3158175 -2.6360319 4.9920015 1.2120292 5.2905955 -3.186014 8.127641 -2.0029485 2.1606996 -7.6780376 -3.19239 0.27601954 4.8338118 3.684367	N-acetyl-D-galactosamine 6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-acetyl-D-galactosamine 6-phosphate. It is a conjugate base of a N-acetyl-D-galactosamine 6-phosphate.
52940145	1.3789934 3.2592943 0.43796188 -6.8799515 1.3910882 -5.076311 -1.4987828 7.305545 -5.8012495 4.1454296 4.5878186 -8.654531 1.3285153 -3.269742 -1.9986807 -4.764129 -0.8433552 6.6452303 -9.457999 -0.91552764 -4.9802446 -3.6367452 -0.45489383 -14.066628 -2.5305448 8.926299 0.89195824 9.29281 -6.097372 -5.2198615 0.26748273 -4.955426 0.44370106 6.651366 7.152937 7.330083 -5.4882483 15.409342 -2.4250097 8.426746 -2.571575 -9.98753 -0.39663807 -1.5207878 -11.084693 0.6906936 -2.5758224 3.1220672 -1.6097511 6.577151 7.101219 3.9169502 6.635921 6.082464 4.6816506 -7.589256 0.25491256 -1.8505001 1.5409653 -2.9902005 -1.840594 -10.903342 0.55043477 12.774085 5.5617547 0.7918174 -1.1019561 -0.40804738 4.173763 -3.6042323 0.66191787 -1.5810208 -3.8853838 6.760809 -2.10771 -0.1753433 -0.66898346 5.4256163 1.4758466 1.8351837 -7.694236 -3.247077 0.8653172 7.148211 2.0311952 -0.54699266 2.5844426 3.1536598 11.039398 -6.2258806 2.3973827 8.291452 6.9108644 -0.89387625 0.63532484 -2.3972008 1.0531415 -1.2784193 5.0708694 7.6034613 5.495354 4.944927 -5.6965823 -1.2674125 -9.556702 5.8230753 1.4470011 1.9529802 5.0687547 8.753082 -5.09228 6.8950663 -8.921289 -1.7595041 0.6131415 -1.5150994 -0.5227213 4.2945127 5.453873 11.089577 11.694402 4.8114 -7.3068624 -1.0703168 3.5449433 -15.222538 6.923631 10.51417 0.7196808 5.301219 12.031047 -7.952712 -3.5875933 3.297643 6.400181 -3.2800896 5.6905055 2.8838625 14.682391 -0.8928007 -7.2441297 1.6963265 1.0917695 6.1432915 11.242284 -15.670487 -6.341564 11.653297 -9.173802 0.9880475 4.0354996 -1.0655133 -7.471673 2.5598855 -5.5826287 4.4203224 6.8825464 10.339538 15.552033 -0.2779119 -10.99261 3.6104236 -5.649144 -7.634336 7.8410892 1.1087255 5.585894 10.615957 -4.615225 7.163069 3.926087 8.231264 -1.2175332 0.5744914 -2.6265001 -1.1576481 14.237756 4.406584 -13.387786 -13.4596615 2.0269327 0.5170907 -5.27133 1.5214522 7.957726 5.1760736 -3.1065283 0.2671343 5.7219257 9.393902 3.68317 13.177851 -2.9306402 -0.96394557 -1.757004 2.494834 1.3932351 7.848816 6.430169 1.5286223 -9.162434 -1.0921084 3.9693828 3.8028986 1.5190822 -8.977678 1.4289175 0.9539166 0.7498236 0.3295042 -4.226561 0.4392345 6.206448 -11.156214 1.730828 -3.6119933 -7.9581566 -2.208252 9.692889 -4.371839 -4.0792274 7.175582 -6.2562046 5.482433 -18.641733 2.8766236 -5.1543174 0.7692234 -7.761341 8.55785 -0.9640013 1.4694992 -6.6114764 -3.9950335 0.1014266 0.646868 11.652819 -0.03882131 -4.410998 1.2085005 -1.9810367 -3.9985623 2.7821481 -2.4968014 2.7776613 3.3951938 2.5715487 -2.5010116 -4.861875 8.373675 6.985861 -1.7805283 -1.70901 3.208132 1.1956674 -3.5639057 7.1063743 -8.842948 -7.351617 -4.676124 1.030986 -7.096286 -0.60454655 -4.8458147 4.2814865 -0.22799027 1.8199637 -7.9767814 8.024277 -3.289732 -7.191075 -3.6977553 1.846242 3.2890859 -0.39213276 11.908759 -4.7476215 -4.612029 6.8409147 -5.648324 -7.3245063 -1.1515448 -3.1426296 -3.864006 8.716174 3.474431 1.4824082 -0.09578055 7.6154275 6.906025 8.601813 1.4921495 5.40653 0.74679565 2.9106817 -6.3031693 6.9336243 -0.9714285 5.93286 5.585009	22-oxodocosanoic acid is a long-chain oxo-fatty acid that is the 22-oxo derivative of docosanoic acid. It is a long-chain fatty acid, an aldehydic acid and an omega-oxo fatty acid. It derives from a docosanoic acid. It is a conjugate acid of a 22-oxodocosanoate.
122198257	6.73634 12.023075 1.8435466 -7.7300396 -4.3340316 -9.372759 -8.493294 3.7221456 -10.848444 7.470037 13.125844 -7.551077 4.489231 5.0747404 2.853766 -6.2537856 5.4234 3.868209 -16.824202 5.7721186 -5.514719 -7.233435 -2.7917457 -8.666421 -8.178477 4.713334 8.003057 11.689851 -5.5604806 -8.8543625 -0.9456204 -5.287891 -4.908838 5.9324064 15.196847 7.8530283 0.9437654 4.4083567 -0.6327467 4.7973876 0.5376696 -5.3323655 -0.22072142 0.39616746 -6.9614363 5.501412 -1.0898868 1.6313665 -3.7885902 1.5693719 8.510137 6.003843 4.40867 5.432678 0.83946216 -2.8288634 -1.8040711 2.1712372 1.5547035 -5.741254 1.2630732 -7.495113 -0.28940028 8.078481 1.9930689 0.48505637 5.126025 -0.26709062 4.28707 -9.24571 8.135515 0.8987876 -7.2172766 -0.24036008 -3.6673303 2.5341594 -7.032421 6.8093896 2.701776 5.3274326 -4.3589163 0.36262754 1.8298737 10.008279 2.0643594 -3.3347943 -3.6770763 -1.0224421 9.924943 -3.536623 3.7948086 1.2115784 5.855043 -1.5525644 -1.6630225 4.48664 -2.0861733 0.899888 -3.1589973 2.3652434 6.046157 -0.7926605 -6.5652914 -4.0219626 -3.940285 4.6974945 -4.4622226 3.6442707 3.1804311 4.195387 -5.3899093 -2.7567554 -11.414287 -5.7880816 0.067674324 -0.24049902 -8.677384 7.6691995 5.878069 9.893155 12.212574 -1.0963674 3.1731317 3.1318831 7.7461967 -15.124232 9.829218 11.776752 -5.349414 6.2698994 8.903882 -2.9565244 -5.2329965 2.4574313 8.407972 -7.1536746 1.2058454 -0.7782705 13.310211 2.729219 -1.3978584 0.34438914 4.106673 6.578497 8.881624 -14.355562 -3.3322973 6.540213 -5.1559625 -2.7843058 -2.7288027 -2.6343782 -10.962127 4.0378747 2.2874594 -3.2613559 -1.0915257 9.095844 12.451053 -1.5269014 -10.101237 8.789483 1.7004936 -5.67646 8.922418 0.2587283 4.1606917 8.800102 -1.8538303 4.6452622 -2.7616663 12.498484 -1.5979642 2.4957762 -4.2630043 4.0116706 12.860632 5.096511 -3.835691 -6.5853186 3.0577683 1.7887992 -10.527765 -0.77072585 5.190338 2.796331 -6.119052 -1.5940933 3.0455775 6.5880194 4.5007124 11.92174 2.06321 -4.7204375 5.19017 6.884474 8.114166 1.8108884 5.5519733 1.2296492 3.8331041 3.420925 1.2834156 -0.93841845 3.7672787 -3.865077 0.9798291 -6.819015 6.4707522 -3.1643028 1.0688325 2.8437142 7.0770564 -5.3087225 4.221795 -2.7692726 1.0880598 -6.612076 5.527557 -3.3506074 -1.7218775 7.693607 -3.5863073 3.5042415 -12.9599495 3.5510478 -7.6621714 0.41196194 -3.8816822 6.674714 3.5710564 2.9005795 1.7415757 -3.6726818 5.683285 -5.510567 3.9843647 -5.5144563 -6.939668 -10.721867 -4.2877936 -2.3764627 1.4985802 -6.7506533 2.9996145 7.2767005 -5.7494664 0.17427306 -4.5012336 8.222899 8.176901 3.8238661 1.1527789 4.1346025 2.0999966 -6.4870343 9.762105 0.79698384 -8.900395 -4.7005305 6.5156784 -6.3884296 -3.6278195 -4.1812596 1.1353117 5.566004 10.851938 -1.3536626 8.71264 -2.7919588 -2.703422 -2.7682152 -0.58324444 1.6457069 1.9008518 11.48584 0.9276676 3.9234152 5.5795465 -3.5482621 -8.20726 8.029896 -3.8741522 4.6040072 9.106224 5.468243 -0.6018533 -0.7905438 8.643414 7.2118316 6.5862923 3.174351 4.6191897 -3.721029 -0.5432997 -1.9770801 -1.9955419 3.8048992 4.4087467 1.9989601	(7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoate is an icosanoid anion that is the conjugate base of (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a lipoxin anion, an icosanoid anion, a long-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a (7E,9E,11Z,13E,15R,17Z)-5,6,15-trihydroxyicosapentaenoic acid.
5987	-1.0421413 0.366959 -1.3154514 0.4663372 0.223357 -2.6382933 -0.62297916 0.50950503 0.23331442 0.5432708 1.6867219 -1.7681657 -1.0606554 0.6038547 1.2771972 -1.6289351 -0.36494333 -1.1410264 -3.505024 1.862811 -2.3243024 -1.1099776 -0.25320596 -0.7040799 -0.28592867 -0.33944958 -0.6581056 0.49119467 -1.727647 -0.85864633 -1.1943085 0.1666699 0.39660186 2.7732613 0.6401623 0.9480147 -1.0767622 1.2492357 0.32588372 -0.91242385 -0.53081435 0.30751613 0.74830824 1.0624474 -1.9588605 0.16263428 1.5265357 -0.78422403 -1.1478703 1.7483116 0.061930038 1.1798044 1.4430983 0.9457894 -0.5887451 2.1463685 -1.8068354 0.2861821 -0.8881284 -1.5108083 0.9566771 0.014971908 0.50204986 -0.17249322 -2.6493468 0.765256 0.7146171 0.8959638 0.07172415 0.9238925 1.0043168 -0.059949227 -0.5875835 -0.5319139 -0.96727234 -1.4756858 -1.6903629 1.9944537 2.0921113 2.7298067 0.8121219 -1.1733915 -0.76816416 1.4159824 0.24126995 -0.6523579 -1.5847704 0.8741346 1.5117884 -0.008371577 -0.51914376 -0.93189406 -1.6973417 0.8059338 -0.03151977 0.24127388 2.5861952 -1.4879323 -0.81036633 1.0992393 -1.21687 0.34012878 -1.6819777 0.97342044 0.8525309 -0.33714324 -0.49956363 -0.5143 0.41315183 0.3417704 -3.3795128 0.51554847 0.60681313 -0.8678071 0.71904725 0.274144 0.8603582 0.809137 -0.6131685 2.8767257 1.0906979 -0.19070578 -2.0618682 -1.9450505 0.83214414 -0.08219187 2.1274502 -0.4373595 -0.28560758 0.84478617 1.1426904 -0.8525551 -0.15785325 1.6619072 0.83271194 -0.3082851 1.8624274 -1.1931521 0.9660134 0.64009005 -0.97598124 -0.16276082 0.14732745 -0.34975702 3.0187163 0.011870936 -2.2999122 2.0467658 -0.41731194 -0.4215033 2.0495105 -1.6187887 1.0673643 -1.0897032 -0.8298925 0.80851686 1.5296087 -0.3298191 0.50351495 -0.27417392 -0.06643988 -0.41593423 -1.7459083 1.600748 0.623997 -1.4546974 2.3608005 0.34404746 -1.3663149 -0.713186 1.208529 0.5123776 1.7308452 -0.14616418 0.17187914 0.7654131 2.1650405 1.6616323 -0.18374805 -0.35007516 -0.46862942 1.7098405 -1.1157875 -0.2107898 0.7772082 1.5377623 0.020717263 0.37144637 1.0530317 0.2243861 2.0644922 1.6120325 1.6362871 0.7666874 -0.20811921 -0.64972377 1.9846447 0.2968691 -0.21000203 -0.64801913 -1.100256 -3.0463986 2.2832694 1.7815781 0.5958502 0.89398104 -0.37611416 0.31764647 0.77666974 2.0097563 -1.1738212 0.99863064 -0.30402154 0.7789562 1.4818945 0.48757303 0.103659175 0.18090098 -1.1807733 -0.13934553 -0.7122657 -1.2881866 -1.5422323 0.7062973 -0.81176597 -1.803014 -0.027432263 0.47675025 0.758957 0.49589816 0.29463542 2.9105525 -0.18494776 1.0477613 -0.35234177 0.6040193 1.122993 0.61836517 -1.3877771 -0.4516062 0.23142342 -1.1149755 -0.92424655 0.6400974 -1.1415491 -0.09692388 2.1926565 -1.0394325 -0.93892974 -0.7975508 -0.12718673 1.0568941 1.1613312 0.8569201 -1.1958891 0.48267657 0.33655244 -1.4662101 0.21198767 -0.6440494 0.26587614 -0.831517 0.6605929 1.0425091 0.17300843 -1.9387221 0.5167093 1.2648562 0.31253052 1.3323609 -0.1032356 -0.36526653 0.2373776 1.9520968 2.302386 -0.59958404 0.45549273 -0.5810474 1.3429765 -1.1051816 -1.3287803 -1.2225877 -0.5950491 1.6417618 3.2162986 -2.497946 1.5521616 0.35233375 1.9236169 0.50081515 2.6074026 -2.2304478 1.8907212 -0.8251418 -0.073244564 -1.0998353 -0.2073244 0.6235715 1.6094187 0.6476149	Sulfamic acid is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to hydroxy and amino groups and by double bonds to two oxygen atoms.
10450920	-2.8575788 1.7569597 -1.7214721 -5.5487337 -0.69062275 -7.879492 -5.011547 2.790402 -2.804204 3.0498965 7.7846313 -8.8566065 4.067281 10.561776 6.910169 -2.205416 5.5703545 0.67552745 -12.597982 2.2660828 -2.202465 -6.721877 0.4475628 -10.072747 1.2318293 -1.7571948 1.7007498 12.151577 -4.151792 -2.5126436 -0.8757236 -2.8144865 3.8909745 3.1128266 1.3302593 5.5882115 1.5956503 3.301239 1.1656024 -0.64868957 -0.15007061 0.3490824 0.31836993 -8.644502 -1.4446322 -2.7265553 7.081093 -3.7207823 1.4927396 7.987726 6.79019 -0.41924453 4.603706 6.600308 -0.48545927 1.1651995 -6.627264 -5.6582665 -3.452396 -2.735275 -2.4719615 -3.9179063 -1.5584507 4.919 -1.6724942 -0.5595613 1.7351655 -0.10232551 0.8553141 5.1761374 4.339828 0.49219128 -3.8266616 2.1114762 -3.1066465 -3.8521996 -7.9687667 8.265701 8.011163 5.6108828 -0.97825015 -4.8882766 -1.6446466 0.4159784 1.7054443 -1.7675592 -0.6506288 -3.2314343 9.352954 -2.0954561 -2.0681174 -3.5050292 2.7770207 0.6516935 2.1572587 2.1783204 2.955088 0.5392643 -4.8554025 -1.1874542 1.7484735 -6.6064324 -9.17786 -4.467045 2.2757688 2.92583 -0.51054424 -4.8938227 3.1531138 -0.18852894 -3.874635 -2.6274576 -7.310774 -1.5051187 5.0963483 -5.2442565 3.317026 0.53739613 1.9049381 8.876048 4.741556 0.57883185 -1.9417939 -1.0301949 7.10317 -9.7461605 6.316055 7.257508 -3.0235922 3.4375274 5.6019897 0.8195758 -10.768362 2.1473067 10.319785 4.1614094 -2.84803 -1.1460977 10.240286 7.9102654 -6.147025 -1.820014 -3.068212 5.613857 10.183259 -13.434561 -1.849409 0.6166107 -9.228498 3.4103174 6.36689 -3.057079 -16.408413 3.8101602 -2.272549 2.4149754 7.2969265 4.2204237 4.3951087 -8.367204 -7.8309927 1.5422844 -1.08392 -6.13203 7.88384 -3.7426152 9.940371 7.1763253 -4.4774036 -3.2571805 1.1610279 4.7846036 6.0395207 0.4615143 0.19233464 -2.425727 7.7544656 4.045298 -7.1852827 -0.71799177 7.0925035 -2.4234927 -9.851518 -3.2819664 6.690444 -1.6526836 -7.395106 3.1216304 -0.6817759 3.468137 5.5315866 2.7068143 1.8062685 -1.494831 -5.3139453 0.26651752 4.9524646 -1.6506809 0.5103505 -0.44791064 0.3529548 -7.9718924 3.3929367 3.8477292 -1.6491004 -1.8476497 0.590435 -2.2068474 5.9072924 2.8390589 -3.3222404 6.1876683 1.3818365 -3.3237197 4.643542 0.34506464 -1.6205666 2.8193994 2.2489328 -3.08969 2.5564163 -3.5477724 -7.721396 1.6035643 -10.208453 1.2715567 5.1828713 -0.88788146 -0.374463 -3.4945855 4.2030807 8.245854 -0.9936832 -4.4919276 -1.4323027 1.4630922 -1.0573052 -1.0631374 -0.7776885 -3.4040172 0.59758294 -2.071522 -2.6789198 -1.7102994 1.1840341 -1.3950161 2.6096053 0.13655569 -2.9161096 3.8248138 1.7086345 6.072903 2.3563461 0.7191436 -3.980666 -2.9521172 3.3039768 -6.8610086 0.48084295 -5.8043213 -0.70958215 -8.429668 -5.6560583 3.1095102 -6.0688424 2.6502233 0.3508072 3.3183584 2.2591896 3.6365488 1.2725953 -3.0342445 2.1790924 10.819662 7.780947 -2.1370282 2.7831056 5.8475804 2.6965787 -0.5424434 -11.041097 -3.0276747 -7.360095 4.41696 6.920768 -4.590847 5.0672865 0.08794886 8.511361 0.9920757 4.518855 2.183304 7.298406 -1.3381954 1.0396587 -5.7891307 2.9332197 -1.6350087 3.213754 4.753022	Dihydroxanthohumol is a member of the class of dihydrochalcones that is the alpha,beta-dihydro derivative of xanthohumol. Isolated from Humulus lupulus, it exhibits inhibition of NO production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of dihydrochalcones, a polyphenol and an aromatic ether.
122391308	2.9783478 7.0826287 0.89097595 -6.1219444 -1.3260968 -6.759147 -3.998209 3.2577877 -7.244081 5.8806744 8.69624 -7.02272 3.4391074 1.844857 1.4993224 -3.5638165 3.3588243 5.555747 -11.48887 2.6631818 -3.094513 -2.9450617 0.00092977285 -10.90339 -4.348758 6.7983427 2.4144685 12.349169 -6.2641826 -5.8914557 -0.93518025 -5.1241264 -1.9805351 6.177298 10.599137 7.654147 -1.8914692 10.184093 -1.8235776 6.560879 -0.050936967 -7.9948483 -0.69299066 -1.5841112 -9.486906 1.8543935 -1.1477674 1.6308578 -2.363418 4.4433007 6.9682436 4.61934 6.48818 5.9152975 2.7796335 -5.4653826 -0.8799809 0.47816372 1.5045229 -5.0220814 -0.1280941 -10.098303 -0.6679542 11.700417 3.5644274 -0.35877112 1.1762376 0.17181027 5.0307236 -7.8594236 4.088545 -0.028859206 -5.3560767 3.3552058 -1.4583735 1.8387353 -4.5944314 7.591478 2.887815 2.5601323 -4.9943104 -1.3062246 2.0197184 9.384962 1.7451537 -1.4535847 -1.3843766 1.1004028 10.284348 -7.1100388 2.15883 3.8881178 7.370357 -1.6941397 -0.7642999 -0.43003136 -0.09898865 0.02186115 2.6209283 3.7000277 4.6197386 1.6191298 -5.5576973 -2.2447596 -6.980151 5.82626 -1.6912895 0.88907 4.339723 8.387301 -6.4292235 1.9499358 -11.016969 -4.005642 -0.83979034 1.1948037 -5.6115484 5.51471 5.4041367 9.926032 12.9410515 2.0676029 -0.3051558 0.5425557 7.135593 -17.580349 8.478466 11.949531 -4.2641087 7.563416 10.052368 -6.982779 -3.66539 1.9069226 7.166457 -4.708734 3.0396683 1.821806 12.8836 2.4289267 -4.61341 1.190049 3.090299 5.5153475 9.523839 -15.087283 -5.0026345 8.945382 -7.5068035 -0.014709577 0.22612803 -2.0843897 -9.342581 2.748517 -3.217401 2.81856 1.8683809 9.810456 14.43502 -2.3537402 -10.673413 5.6963177 -2.0766277 -6.152976 7.293623 0.68116355 4.3641663 9.057626 -4.1447783 6.012114 1.5768273 8.718682 -1.3624282 2.54195 -2.1959672 1.6445138 13.680542 4.391609 -8.58358 -8.047804 1.291871 1.6451802 -6.7104645 0.41430402 7.6870832 4.2287517 -4.7360425 -1.6574249 5.1000037 7.8015814 3.6784594 11.898881 0.54648745 -2.6589067 1.4368759 5.202203 5.9663067 4.9511695 6.2856007 1.1317918 -2.9801996 1.2745568 2.8384438 1.2021614 3.5788367 -5.295249 0.81846464 -3.641561 2.8458576 -1.6137185 -3.3044782 1.9922136 5.614882 -10.308367 3.3567631 -3.3379717 -2.4326956 -5.5401707 7.389194 -4.1006684 -3.3585603 8.1976595 -4.8582125 5.3638086 -16.354551 3.4555051 -7.2985163 1.1761686 -5.3374476 6.3314786 3.9724169 1.9368821 -2.0599444 -5.186383 2.5379758 -0.9138634 10.384326 -2.757123 -7.8998604 -5.1069336 -2.524913 -1.8646017 1.8863342 -2.6310515 1.4036145 3.736396 -0.9184791 -1.7533369 -4.83862 9.133636 8.264212 1.0184656 -2.1448047 2.47158 3.7254877 -4.7062945 9.375588 -3.44962 -7.9816165 -4.3242455 3.9628618 -5.684465 -2.9321952 -3.9156966 3.5689383 2.1199465 6.335967 -4.7058496 7.4599204 -3.5778975 -5.412458 -2.2745621 0.8775334 3.285525 -0.35548204 12.258715 -1.4820286 -0.0016382206 6.101759 -5.3467684 -6.985216 4.2532067 -2.8501244 0.22057712 8.388184 5.7936287 0.28933558 -2.9510765 8.028016 6.505386 6.1803637 1.5647143 5.7660427 -1.5000422 2.579439 -3.309774 3.3364332 0.7928288 3.2744675 2.7524092	(8Z,11Z,14Z)-10-hydroperoxyicosatrienoic acid is a hydroperoxyicosatrienoic acid that is (8Z,11Z,14Z)-icosatrienoic acid in which the hydroperoxy substituent is located at position 10. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,11Z,14Z)-10-hydroperoxyicosatrienoate.
122164829	6.8571467 4.2833886 -1.6835189 -2.586899 -3.3630488 -10.640458 -6.4879837 0.7562717 3.0416589 9.751117 11.375694 -8.008578 -3.7348742 11.378334 4.4145045 -2.6415482 6.7394543 -3.2475052 -13.01253 9.560013 -12.059831 -8.132004 -8.485843 -2.305367 -10.448484 -0.25285545 0.78051233 17.718729 -5.6432085 -4.542158 -0.6306257 1.7375044 -3.9967256 8.707405 11.873153 0.4876545 -3.8426871 6.234029 -6.5997796 -2.442438 -5.5927114 2.2622473 12.471318 3.6712046 -3.0973523 -2.7577083 8.203385 -4.7045584 -5.160597 8.603379 7.166991 -3.340628 8.980736 0.5594577 0.6136938 8.470211 -2.5176282 7.62236 -4.536263 -1.3719916 7.6773496 -7.459252 -3.8203187 9.810727 -7.8083444 -1.1816893 3.611849 4.30496 5.353556 -3.8498447 -5.042465 0.5157889 -3.3510308 -1.2200208 1.6986688 -8.445832 -6.8564925 13.401475 7.2025685 8.909824 -2.2273452 -3.1566474 -2.3126526 7.9032063 1.5749037 -8.928879 1.4049213 -1.7107162 14.756696 -3.9956558 5.0395412 -2.524138 -7.792716 4.2349634 -3.5410364 6.174006 4.2530336 -1.7153943 -4.606039 0.5174642 -3.1868238 -7.2211165 -11.037222 3.0541737 5.8813877 4.068684 -10.644763 -12.191551 -5.6735864 8.171785 -16.016546 2.6022947 8.2925005 -0.9820044 8.619456 -3.6514475 0.061012335 0.44224235 4.300256 11.850748 7.043496 2.714755 -7.0467725 -7.741947 9.303353 -11.744932 13.42032 2.487269 -4.0246162 8.073865 4.8046784 -0.9276394 -8.235493 4.388739 5.460271 1.7301276 12.089056 1.4933228 7.2294054 7.7543077 -9.395892 1.4580349 -0.03234616 2.277863 5.505918 -2.5954306 -7.3903565 9.186801 -3.135334 -0.7906194 -1.0386158 -3.9291537 -1.4856538 -2.3130016 6.8528295 -0.4609761 5.2436275 2.6089025 6.364536 -1.4643524 -8.098662 1.5395329 -9.888616 -0.105924085 -11.590972 -5.288442 10.632067 0.91907656 -7.1027136 -3.0949564 3.1410565 4.987248 3.3824732 0.90947807 -3.779815 -1.5398154 3.641755 12.835138 -1.7492592 0.5536002 -3.4523625 13.774678 -7.028014 0.6718685 5.3257313 2.6911097 0.8828385 -0.20413192 4.779539 4.5126767 9.2183275 10.968102 7.313636 -4.2305417 1.0884717 -0.98246473 8.431413 1.282254 1.3189477 3.2662067 1.6036005 -3.39623 11.044478 10.804118 7.490807 9.053756 1.8234546 1.6550117 2.7931387 10.682733 -3.6322434 -4.04055 -9.228906 -4.4592 1.6209418 3.1625564 2.4525359 -7.321644 -4.521253 0.49740875 2.5411148 -7.0197253 -6.577297 1.2488229 2.4753106 -10.216347 -3.4271286 2.921486 1.0226107 8.514955 -0.78653705 3.2192187 5.775031 2.3826542 3.0176435 3.2199514 6.4495215 1.5807343 -3.417955 -8.601093 -4.9092484 -3.8862412 -2.767111 1.7089849 -6.2222214 1.6580842 3.2099183 3.3800507 -3.9515738 -6.0832534 1.04185 2.6670346 0.7160728 2.185694 -3.5304623 7.957341 4.9505744 -6.936716 2.049731 2.4552517 -4.3622694 1.7121711 -1.9873124 0.96904135 -4.837806 -7.1554756 -0.6564601 -0.26180577 5.763491 3.2861712 -1.4034278 -4.590577 -4.3447957 10.936464 14.225364 -1.9435823 0.8816026 -5.5096893 1.3086551 -9.364839 -10.762901 -6.319875 -2.2033083 4.534283 6.4737296 -11.984489 -8.063949 -3.8106415 13.960646 5.1110635 7.9995265 -4.120866 15.747959 -2.8567152 -2.8528576 -12.077178 -1.9837646 -2.8894231 5.324241 5.928208	5alpha-pregnane-3,20beta-diol disulfate(2-) is a 5alpha-pregnane-3,20beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-pregnane-3,20beta-diol disulfate. It is a conjugate base of a 5alpha-pregnane-3,20beta-diol disulfate.
46783812	-1.0296596 19.085672 -19.105198 -5.838535 0.47690684 -21.470192 -13.174225 5.770935 -14.693129 12.873433 4.2293806 -28.025356 -0.09308019 -0.93330693 -8.390098 -10.496198 6.0642796 4.390955 -22.446571 9.5512705 -15.683052 -8.332932 -12.608367 -20.526567 -8.338435 11.156952 4.7345777 17.538744 -12.30636 -17.694338 -4.236018 -5.4703126 6.0002966 20.282091 10.842692 4.16801 -10.594919 3.2485888 -0.38919535 14.646735 -8.118546 2.730408 -2.274269 -1.1935537 -23.969017 -7.588008 5.176242 3.1178162 -4.2062593 10.685124 8.866333 1.9458466 5.006867 12.189329 2.2664814 1.43815 2.6114492 -4.5246954 -10.130416 -6.7301807 3.08639 -2.4703684 6.6004086 12.593814 -13.091626 5.1288724 12.674836 17.809599 -2.3515782 0.92667264 4.4818854 17.501232 -22.546066 -9.653718 1.1692703 -15.074155 -17.635204 14.194221 18.261667 24.890347 -5.21747 -23.736671 -8.647752 25.805769 7.4223137 -6.4792967 9.054111 4.204994 27.177103 -10.98628 -4.2977815 -6.4386516 -6.991157 11.90057 -14.431124 11.278395 0.27279475 -7.9443607 -12.41161 0.4924387 3.93122 -11.990284 -26.821526 -8.848712 21.009695 -3.3312087 0.10323044 -10.687217 -3.067005 26.645258 -14.719691 -9.717421 -17.9914 0.07219894 22.30981 -12.830993 15.124675 2.9716866 7.0028315 21.836147 8.763573 -6.3628306 -22.413157 -6.1243033 20.592606 -27.397089 35.34398 21.28964 4.9693446 20.531683 27.761812 -7.9590454 -21.877743 20.748304 28.14852 -0.65649694 7.1425023 -0.85925317 26.035604 14.739278 -6.025007 -11.969511 5.9510856 21.557556 30.310846 -15.069158 -11.216022 23.563002 -23.245144 1.3749118 12.489576 -2.7056909 -25.971249 -0.8877885 -3.2865543 -5.782883 29.859798 9.80582 19.033348 -21.074703 -22.042175 1.5782787 -28.237526 -12.484896 8.196371 -19.377514 37.73426 17.576494 -15.148051 -13.1236925 -13.481868 9.946295 19.313412 -2.5075603 4.39771 -16.343721 17.38071 27.519573 -21.925629 -10.610199 13.759556 -2.1620069 -18.130587 -7.8932853 19.971678 -4.211304 -8.031509 8.692304 14.360944 6.733934 34.486057 15.959151 10.848178 -8.991845 -20.979279 9.067561 14.143268 9.855998 3.7209907 -1.5883049 -7.234072 -25.75081 10.33663 20.595495 1.4041798 0.69799685 11.0875435 1.3248377 7.3170047 15.489603 8.707654 11.152456 10.318095 -5.7630167 22.569918 10.545216 -10.809026 -6.5229197 -2.4179282 -1.515977 15.742079 -20.24843 -16.072638 -0.97696894 -30.516684 -5.9611998 1.6381133 -10.644081 -17.75853 1.0068526 -1.3338768 8.739223 -8.330753 -4.66654 2.2695696 12.016532 12.808292 -0.80171096 5.8043914 -2.9369378 10.3907175 -11.46707 -14.219516 4.664701 -6.4012675 -18.371593 8.641431 2.4907255 -5.6688595 9.139011 30.208286 11.829771 -8.864968 12.933595 -10.932908 16.733177 22.13837 -21.177559 2.0903966 -16.36118 -4.0241117 -20.552912 -18.745121 3.2212176 -10.134641 -3.404282 1.6274552 11.169479 19.016151 3.4115062 -9.728845 0.17259824 4.995825 20.04587 18.893099 -13.7470045 1.6066028 3.4358828 -10.346754 -12.7039175 -26.692574 -16.443724 -11.589713 4.971366 19.372133 -16.894232 1.0120559 2.4288318 17.692347 -6.6931124 15.236626 -16.976446 24.791903 -2.9418232 -0.013532709 -23.431353 13.597422 -1.9911606 8.308542 14.078948	Desmopressin acetate trihydrate is the trihydrate of the acetic acid salt of desmopressin. An antidiuretic, it increases urine concentration and decreases urine production, and is used to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function. It contains a desmopressin acetate (anhydrous).
88956918	6.337846 10.285616 1.300992 -5.065092 -2.4849641 -7.6900487 -7.5436344 1.5087525 -10.756284 9.531192 14.214258 -5.9489827 5.5036182 4.924099 3.9851344 -5.8695655 8.601765 5.652118 -16.11201 5.6766243 -0.38777992 -4.442105 -2.3381276 -7.8026533 -8.052341 4.622548 4.909312 12.927233 -3.6194596 -7.793314 -0.36435506 -4.4942093 -4.2660885 5.636179 17.947132 7.1399584 0.83072674 6.7467537 1.7192762 2.8680036 1.8992354 -5.8031535 -0.7627951 -0.10837866 -7.2759748 4.355625 -0.45837212 1.7342571 -2.7457294 2.9772227 8.517688 5.777584 6.5231957 5.658779 1.2948445 -4.627077 -4.31172 1.5815837 1.7892796 -5.24825 1.7750924 -7.6497865 -2.4700212 11.235848 1.7188205 0.59301835 3.9536414 0.86886376 6.216975 -13.052381 7.06988 -1.79096 -5.635579 0.32505798 -0.258704 2.185955 -6.411692 10.066882 3.3103125 3.6395807 -3.7375295 1.7088354 2.500256 12.516682 2.4540386 -1.2673961 -3.9320564 -2.8153741 10.0090475 -8.099721 3.848803 3.507059 9.080874 -2.408862 -3.7691798 -0.36517185 -1.8100786 0.62680453 0.030428857 1.6679261 4.607032 -0.98536944 -6.7987375 -0.9698036 -4.870639 7.8778124 -1.7134129 1.117437 4.4944654 5.9513874 -4.741571 0.28873798 -11.187127 -7.1294346 -0.5110929 0.83683485 -9.388218 9.195125 6.947859 9.823497 13.734594 -0.89338434 6.0933995 1.8655497 11.278757 -21.066849 11.511775 12.304853 -7.0049157 10.955505 8.74669 -5.8529677 -5.8466797 4.586892 10.425556 -5.144118 3.8433723 0.30898225 12.0413 7.0424447 -0.9899277 -0.072563805 4.826587 5.5722237 9.700821 -14.271937 -4.9702997 10.425256 -8.666358 -3.3166013 -2.2206807 -2.571244 -11.060337 3.235734 0.21312106 -1.1646179 -0.8026325 9.022261 15.160886 -3.9017932 -13.039689 7.7760816 0.08583851 -4.5523806 10.176766 0.5580958 4.968705 13.073448 -3.9117987 3.9708927 -1.3108875 9.303519 0.1236171 4.510397 -1.9606565 3.9117155 12.490756 2.9695933 -4.255831 -1.2303492 0.8760101 3.0227828 -7.8538356 -1.5823425 6.4311676 2.3076885 -5.460569 -3.7731614 2.8955696 5.10769 3.0613468 10.275629 2.639845 -2.4755273 5.1157975 8.030543 9.162232 2.3001542 7.464881 4.0944295 3.2439454 2.8510957 1.1142653 0.100675926 3.5953875 -5.260271 1.307576 -8.183011 3.6165674 -3.96088 -1.8189387 4.0719795 8.075693 -9.860681 5.9524183 -4.0564685 3.6939015 -8.414206 5.281667 -4.552299 -3.2079961 10.071556 -6.3130655 4.101599 -14.037775 4.661383 -10.371041 -1.6471267 -3.387127 5.5620546 5.878402 1.652439 2.1370876 -4.093127 2.4333062 -1.205396 7.8226886 -4.911633 -9.530511 -11.393125 -4.7352977 -2.227521 0.08128154 -3.9529727 -0.97434235 6.3722095 -3.5954404 -0.12734239 -4.8363123 10.5788 9.639602 2.810501 -1.2633964 2.1604517 5.370977 -5.039804 10.8746605 -1.9166213 -11.669009 -6.8049593 4.0876613 -6.462888 -4.8801603 -4.3277745 0.49361056 2.7068734 11.231753 -2.9642463 9.382737 -1.5577687 -6.027264 -2.103565 0.79187673 1.2650701 -1.5297185 13.598226 -0.16165258 3.7522812 7.437202 -4.729815 -8.88222 8.740235 -3.4607325 3.6685693 6.4762473 6.9182053 -0.14940208 -4.1381345 9.001301 8.766171 4.1955504 0.84488994 4.8957834 -0.31572348 3.2591147 -0.6800495 1.2966398 2.1321218 2.3435717 2.439928	(16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid is an epoxy fatty acid consisting of (4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid having an epoxy group located at the 16,17-position. An intermediate lipid in specialized proresolving mediators. It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and a docosanoid. It is a conjugate acid of a (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoate.
11814656	-0.79260474 12.387362 0.32465532 -11.85407 -7.2981753 -20.123827 -7.40722 4.265807 -4.705007 8.320088 9.555516 -10.766937 1.8103338 4.7509828 4.321327 -6.679264 8.106994 0.45015877 -22.583141 9.243342 -8.58127 -14.063882 -6.838071 -12.208556 -7.789863 1.8629928 3.0849485 18.20495 -6.0575743 -12.570676 -1.7895089 -8.031076 -0.26892927 10.589798 12.208139 8.707589 -0.18037216 12.433062 -1.250111 6.945297 -8.494698 4.262676 7.4823422 -8.960659 -13.501002 -4.99671 3.608844 1.3112837 -6.598522 11.339372 15.313844 0.57880235 6.7501945 7.677082 4.756482 1.3214711 -4.2696395 1.2247566 -5.29158 -3.5987432 3.5348475 -10.997396 0.5903812 19.108093 -5.6217837 5.5130997 5.8051677 1.5768433 5.8502655 -2.7631826 -1.3381019 9.577035 -15.337346 4.1090875 -1.8729118 -2.3832972 -10.871222 13.687961 4.7108183 13.46893 -6.9865446 -4.426244 0.19726646 9.586037 1.8929871 -8.366875 4.7778277 -0.74610937 18.40953 -4.242551 1.7009561 -3.357722 0.9050644 3.9984612 -2.1522782 4.5983973 3.3258648 1.7460421 -9.889336 -1.5920426 5.2826333 -4.045169 -12.797029 -7.207074 1.8059118 5.217959 -3.5188394 -8.528954 0.4645972 11.0592785 -6.946009 -3.5353117 -11.178058 -4.1105337 11.088279 -6.2563515 2.0450032 7.917209 6.4116583 14.777825 6.2009606 2.793447 -8.241167 -1.1508607 13.302683 -22.8156 15.580226 19.536745 -3.6956482 6.9115324 13.140644 0.74522954 -17.935305 10.423056 19.238554 1.6946583 -1.4732333 -2.6536636 22.10053 7.6021996 -7.152277 -0.44800484 -1.1121186 8.115275 20.953125 -26.822166 -7.3850737 9.384795 -12.45038 1.8946176 6.711225 -5.677124 -21.692942 5.829194 1.432097 2.662609 12.366502 10.622678 16.556513 -10.733658 -16.372152 2.6052005 -5.845649 -10.4820385 3.3236969 -4.1395826 27.341333 12.496917 -14.785912 -0.073413655 2.7459998 11.4845915 6.9870834 2.609846 -2.6741123 -7.230607 20.571444 11.783801 -17.951038 -12.617954 7.147868 -1.4769241 -18.371466 3.3475993 10.384582 6.5747495 -13.905688 6.107006 2.9389777 6.403883 15.685594 10.991271 2.0065854 -7.1973276 0.41083142 -0.91904324 14.740623 5.4965534 4.564046 0.6046533 -5.8928156 -5.8203588 5.2916474 12.736206 2.9550962 -3.7842228 8.032304 -1.4581752 11.681678 8.69726 -0.10001291 3.7651293 0.35265455 -9.296523 7.77278 1.4510404 -10.040591 -0.40681055 10.968936 -1.271949 0.71232355 -3.3585796 -12.441153 5.5931034 -21.933697 1.2676845 -1.0523854 6.696912 -3.7061563 7.0673537 6.8128796 12.34615 -1.890328 -6.052284 2.2071247 0.6176243 6.15736 -0.7502435 -10.306619 -7.4948363 -2.464618 -0.8529711 -5.058481 -0.46323755 1.4586892 -6.779123 -0.58319485 -2.9608457 -12.484759 1.8487331 9.479593 6.782467 -2.5688128 3.0796409 -1.6631134 1.9644445 9.053105 -7.639547 -1.8203479 -3.3382099 -3.390622 -8.14301 -4.6565866 0.6400334 -2.637119 -1.2940042 2.5252326 -0.25069985 7.716591 -3.4970145 -0.69245476 -4.223319 0.71218634 13.756753 16.867447 4.7583733 -0.68462765 4.7891254 0.9076105 -2.0383499 -15.048729 -4.0304728 -5.4820895 9.233822 11.010631 -1.9423152 -0.3139095 -2.5055013 13.274043 4.212282 14.3239 -2.9663777 19.22703 -6.0918965 -1.084516 -18.81432 3.2051754 -3.0967467 7.9061074 10.64721	Zaragozic acid C is a polyketide isolated from fungi that is a potent inhibitor of fungal and mammalian squalene synthase. It has a role as an EC 2.5.1.21 (squalene synthase) inhibitor and a fungal metabolite. It is an acetate ester, a cyclic ketal, an oxabicycloalkane, a polyketide, a tertiary alcohol and a tricarboxylic acid.
25206828	-1.7206621 4.1794696 -1.0192404 -5.717493 -0.49475753 -8.678452 -2.066806 2.6388078 -4.187849 0.5145091 5.1127095 -7.567418 1.3825908 1.6534573 0.6357632 -2.2774048 -0.7944724 -0.37444198 -8.957264 4.482192 -6.7287116 -5.3192353 -1.5199147 -6.4552307 -1.315801 0.81395364 1.731167 3.7088237 -3.2611907 -4.1910667 0.65480626 -2.805785 1.8479996 4.154078 1.3777593 4.621816 -0.019242413 2.1677864 0.21942633 5.2474513 -2.5501966 0.95237994 -0.7458972 -2.6986833 -5.187044 -1.2033619 3.4360685 0.3635591 -2.5112696 5.549767 5.756143 2.7353444 -0.14063749 3.68927 1.5523889 0.28117442 1.0255859 -0.42295796 -1.4014183 -1.8564373 -2.3317354 -3.537907 3.794875 3.4900708 -3.971703 3.1080751 3.3848345 1.7182713 -1.6887827 2.5686235 0.83225805 4.6648173 -3.836609 -0.14295614 -2.8555472 -1.0989538 -4.142721 2.3134444 2.4969585 6.5552516 -3.5901384 -3.3914921 -0.8128879 2.6136823 2.481812 -3.1549006 1.0284846 1.8714607 6.2587132 -0.87894213 -1.0464207 -3.9336576 -1.7495768 2.7403004 -0.11419071 2.286497 0.6245739 0.4542114 -6.6589108 0.9601534 1.8560691 -0.72859406 -4.558499 -3.9216278 3.016259 -2.137201 -2.5422595 -0.58100677 -0.37639552 1.8994323 -3.53276 -5.766981 -5.0426984 -0.1407089 3.5661893 -2.6642401 3.2491567 3.2536118 2.2235045 5.033695 0.5205479 -0.077451155 -5.670383 -0.7474474 5.3732195 -5.214375 6.216054 8.507097 -0.9447507 -0.11444812 7.120061 2.217703 -6.11728 2.5916522 6.679019 0.07800944 -2.9014206 -1.9114296 7.9201837 0.48531353 -1.3182452 -1.389389 0.5754354 4.864233 9.454149 -8.831619 -1.457861 2.655589 -5.1171327 0.6390224 4.885996 -2.857272 -8.261333 2.8326972 -0.9842058 0.8145958 5.3911824 2.5199442 2.90292 -5.0159783 -4.118027 -0.2007038 -1.851711 -4.778986 3.5738955 -4.815954 11.268039 2.8746257 -2.308199 -1.7983457 -2.1774116 3.6627655 4.031729 -0.12699813 -0.3684708 -3.0172083 9.223717 4.5528703 -7.9979334 -6.5689344 5.7873955 -2.0051477 -6.663446 1.3248334 5.6567554 2.3814826 -3.7536798 0.9258141 1.8313113 3.3365276 6.8260584 2.5167303 1.8876216 -4.7302766 -2.9510436 0.2424097 3.3207402 1.7083215 0.507905 -2.5188396 -2.054449 -5.027924 1.4640334 2.5792558 0.23496655 -0.81809133 3.2801592 0.59994787 5.6387415 3.122112 2.2691987 2.5829988 0.7476564 1.3198583 2.912627 3.5608342 -5.330348 1.5212977 2.508295 -1.4399204 0.18923213 -2.55483 -4.7520328 1.1157995 -8.0573435 0.6454445 0.30987743 0.6880701 -4.419697 2.027379 1.1846135 6.6583323 -3.1946435 -2.726972 1.0012255 1.0447997 0.377935 0.22698946 -0.47182545 -0.872719 0.987981 -0.7615707 -0.6572636 -0.2937139 1.8530693 -3.738201 -0.64893484 -1.5369378 -4.5273776 2.0100625 4.419971 4.527006 -0.35981038 2.744351 -3.844895 0.18961798 4.8481793 -3.4738796 1.4270706 -1.4086407 -0.10252677 -4.6607513 -3.0826616 2.2319994 -2.038365 0.36104238 2.620817 2.5336585 4.1420455 -0.7183403 0.13955303 -0.60972255 0.0052347686 4.935834 8.476752 -2.5039783 0.9536063 2.5678866 -1.508844 -0.6538319 -5.332928 -3.0628216 -1.6732357 5.5919337 6.1598077 -2.1714475 1.9855573 1.5957695 4.7225475 -1.0193257 6.8669662 -1.3229171 5.5742908 -4.3090425 -1.7662716 -6.065561 0.45447433 -0.6086277 2.8766909 2.7268972	Tyr-Thr is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-threonine. It derives from a L-tyrosine and a L-threonine.
44715324	-2.7556741 8.521813 -3.8100307 0.30047363 -5.3886223 -10.328514 -8.775337 0.33883703 1.96731 10.480203 1.7955885 -3.1401126 -0.9874576 13.283088 5.7010155 0.14411172 10.104025 -1.096236 -15.916919 5.419544 -6.2696667 -14.240885 -7.338862 -2.3511827 -5.567065 0.5553787 -1.155174 11.273895 0.3474157 -8.402421 -1.2543247 -5.0294657 0.40285158 6.761969 9.995069 0.13254994 -0.5363283 6.4853926 -4.544317 -1.708632 -3.8353672 6.6653895 10.333405 -7.855989 -3.8716538 -9.843229 2.8379269 0.83102494 -0.9128422 8.615479 12.050221 -5.9321203 9.359085 1.2085252 2.8660583 3.8492398 -5.2220325 0.522926 -4.6244264 0.23552935 5.5584235 -2.5260727 -4.1131725 12.336217 -4.528137 0.5950902 3.4108796 7.1147327 1.9362857 -2.783548 -4.957126 7.993709 -10.757541 -0.7274201 3.303173 -4.4318495 -6.3024597 11.257266 4.6504655 9.273344 -1.7515585 -2.3088777 4.0517435 7.783666 0.3365213 -6.393259 8.476952 -6.8693724 12.884057 -4.763553 0.504924 -1.7765023 -0.37056932 2.3585796 -4.4829783 4.107613 2.0090466 3.6150327 -6.828868 -6.099961 1.3249474 -8.437351 -11.445182 -1.4109561 11.969165 3.1977055 1.7291048 -9.9246235 -2.7654262 6.6509748 -5.804128 -3.5032914 -3.7466736 -3.6983616 12.124782 -7.063508 4.317575 0.12345408 7.517749 6.9378147 1.5477136 0.017848872 -8.425765 -3.0163476 12.917248 -16.157211 14.0797205 4.8757696 -2.6286008 10.025116 8.468629 2.3733594 -13.427354 7.0356445 17.822063 6.018761 2.1554267 -0.80478996 8.531212 12.557213 -3.047783 -1.7815711 -2.5667686 5.509723 12.131497 -7.439887 -4.7275467 5.39257 -11.900248 0.582447 4.518705 -4.3666625 -20.377287 4.4598656 1.1147847 -2.098653 11.56257 4.260317 7.397751 -11.086923 -6.875888 3.5276697 -6.903534 -4.011093 -0.86551815 -2.62785 17.212576 7.2381144 -13.625939 -5.622709 1.1459285 8.135805 5.9801335 0.92341805 0.325467 -8.106072 3.9279187 7.5696664 -3.8948462 3.3290772 1.0451252 2.4650419 -10.1009035 -3.552075 6.553609 -6.6407394 -12.7246685 6.285329 2.3564587 0.06741201 11.741536 4.2682247 0.97278357 -2.891175 0.59382796 -0.48548073 11.3000555 1.0683178 1.0539658 5.2249207 1.266611 -10.626573 6.085206 11.318257 2.242688 2.03057 5.354143 -4.686933 6.551097 6.565164 2.426839 5.57222 0.6333384 -6.886744 4.9298196 2.9048471 -3.4744377 2.006 0.74984175 -3.9602828 4.630424 -11.134844 -4.3907638 0.4342047 -9.263121 -6.8253446 -0.91102237 -0.48167327 1.2046349 0.2812077 3.9525936 7.4372807 5.812892 -3.6807146 -2.054668 1.2804806 3.7893107 -1.2951792 -3.6089158 -8.295114 -3.3072553 -2.901758 -6.541823 1.7456588 -2.5846078 -6.7277646 0.47992757 0.18413538 -6.4861484 -6.718778 6.06241 5.9160533 -3.9260192 4.150394 1.057799 6.3667607 6.9856997 -8.398201 0.7314494 -0.08914316 -9.222228 -1.1139011 -10.344737 -1.9596304 -10.786098 -3.895763 1.1642191 -1.2972391 3.8544848 1.673868 1.9419081 -4.1585364 -4.096399 9.938206 8.658023 -5.4048553 1.8625982 5.8472676 0.26136804 -4.2040067 -14.560691 -7.0553246 -5.7596784 7.8439655 4.4898233 -8.050802 -5.895456 0.1630911 9.463453 4.5833306 0.93749946 -3.745358 17.197016 0.37395513 -2.2150283 -13.183998 6.6502547 -4.953127 -0.006079225 8.594192	Cytochalasin D is an organic heterotricyclic compound that is a mycotoxin produced by Helminthosporium and other moulds which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis. It has a role as a DNA synthesis inhibitor, a mycotoxin, an actin polymerisation inhibitor and an antineoplastic agent. It is a cytochalasin, an organic heterotricyclic compound, an alkaloid, a gamma-lactam, a tertiary alcohol, a secondary alcohol, a cyclic ketone, an acetate ester and a tertiary alpha-hydroxy ketone.
86583428	9.668402 20.433554 7.168237 -12.162326 7.404643 -26.224266 -5.270542 18.832193 2.1071098 14.442542 19.219698 -19.176388 -1.3562448 5.066424 4.0238075 -12.778682 2.7899497 1.6065068 -33.822063 11.005199 -25.21161 -19.625456 -18.006407 -23.322811 -17.864985 11.661304 4.2715235 20.976053 -11.448947 -17.562902 -0.099989995 -5.1199865 1.0089947 18.621376 22.318241 11.00549 0.026292741 25.47098 -2.3544588 9.577593 -14.641058 -6.2590537 -3.8618362 -8.907214 -21.964064 0.7532219 6.457128 1.7005622 -3.8092911 11.180491 25.86502 0.39915127 15.673832 13.042281 20.529263 -9.8487625 4.5963383 -3.2608705 -8.417794 -12.898756 3.7138593 -18.053123 9.748308 20.130154 1.2616136 0.14685236 7.1549935 1.0499018 6.1925955 0.9566467 -0.80797714 5.600423 -21.686653 10.061121 -3.42219 2.1221104 -18.263618 9.91427 6.1709867 6.5988226 -12.264172 -10.740118 -1.5316716 11.574528 3.7080412 -3.4644775 14.822008 9.969298 22.49145 -11.138054 -2.3040059 3.3179805 8.066102 1.9222075 -7.356116 0.98561037 15.117181 -1.1782432 8.250747 8.228588 12.064446 11.448373 -12.524556 -1.0746319 -7.7274175 -0.38426316 1.2200353 -1.0434364 8.570647 26.544886 -20.778097 -1.825799 -15.632776 -2.8440812 16.201075 -0.962275 -2.8719394 2.2629104 17.661253 17.954512 25.197264 -0.0506209 -28.919508 -0.8082371 12.870671 -30.03471 31.810797 21.258661 -0.40397152 21.918415 19.848158 -4.3262844 -19.307962 20.27179 26.677786 0.39227617 10.863785 1.8959243 32.938503 13.147047 -5.1436696 -5.3641467 3.5998914 18.520231 31.69166 -29.790703 -7.0801005 31.040335 -25.001823 3.410575 15.550087 1.1102891 -25.489378 3.2741969 -7.969191 5.729555 20.354916 25.188856 28.64572 -9.869695 -17.365124 3.78877 -23.077282 -15.538761 12.203365 -11.244607 29.153633 16.684435 -20.789774 2.7271876 8.49415 17.289902 9.028778 -5.959457 -0.7294223 -8.449037 30.057364 13.508861 -6.9944835 -15.032828 2.66947 0.85550654 -9.053896 -1.8793873 15.296362 3.2815933 -3.9452107 -2.0600295 6.994288 5.886635 15.009555 20.07312 -0.3826297 -3.6237364 -8.068889 4.2818146 2.8173883 0.47379634 -0.017611153 -0.77514553 -13.150107 -11.038631 12.891669 19.690886 2.7398067 -1.0540929 4.1475368 -2.0384812 13.323478 14.049318 -0.26614466 1.0027273 2.2885313 -1.2254872 -1.3401015 10.402899 -8.565682 6.5895805 17.334997 -2.1391692 -4.8524866 -5.6292953 -11.655163 9.247638 -27.063854 -9.608966 -6.827187 -0.11871272 -3.5305393 3.1644049 -1.7240239 14.377826 -9.303855 -8.943038 3.2348974 2.2209656 23.933775 -4.516347 -3.182611 -3.216666 6.5249476 -1.5925158 1.3977087 -8.3630085 14.197468 1.0965279 4.735612 -7.7909384 -6.0247 2.509044 16.520617 6.5036 5.1669087 1.0826015 -2.3083804 6.5670633 7.153684 -22.811655 -8.088111 -5.3388343 0.03030847 -10.120524 -2.9726071 -5.5494704 10.646113 -3.4592164 5.451206 -0.114780754 14.086197 -7.699673 -2.5869744 2.5637178 14.538343 0.814494 22.536171 9.443409 -2.0591996 -15.190291 4.777142 0.29328746 -0.4950627 -8.410175 -10.82664 -0.5760653 18.557808 -6.1805863 0.19797808 -7.6898127 10.844276 -1.6375751 21.950464 2.9326944 17.573133 -7.3165584 4.7296653 -21.77261 -0.40682197 8.269263 8.019215 10.444542	2-methylhexadecanoyl-CoA(4-) is a long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-methylhexadecanoyl-CoA; major species at pH 7.3 It is a long-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-methylhexadecanoyl-CoA.
86290087	1.473402 4.7074995 2.277791 -7.317704 -1.0161942 -6.1533403 -3.8810337 2.9033728 -5.4917645 3.2343864 6.499459 -7.852476 0.46851298 0.58187795 -0.6640655 -2.3668818 -1.7906914 2.5640914 -9.287142 1.2905841 -6.196324 -3.5537875 -1.9527255 -8.9424 -3.5904217 5.2689304 1.7569453 8.188921 -3.9151258 -4.3027077 2.0568123 -5.630708 -3.219324 4.5852656 8.718939 4.829277 -3.4016457 7.4141803 -2.3874917 3.792639 -0.8444935 -8.10908 -1.6110235 -1.8279663 -7.163912 0.66131717 -1.2207817 3.5509744 -1.2317002 7.110975 5.963859 2.3593764 4.5082045 3.44843 2.6319215 -4.743162 1.8349962 1.0515674 -0.4675712 -3.8297298 -1.4982257 -8.979797 2.624179 10.20967 2.5523918 0.76718605 2.0993702 -0.40936494 1.6364665 -2.9919324 -0.09867844 0.95514894 -4.153776 2.20671 -2.5306175 1.4107956 -2.8539839 5.8203764 1.3279142 3.0203636 -5.5377207 0.53763473 1.0927674 6.395982 2.2260969 -2.4528384 3.7308762 1.5302186 10.425761 -2.7470589 1.8944849 2.0758688 3.0298429 -2.2390301 -0.13640362 2.4461179 -0.9727016 2.3650098 0.6435213 4.0089536 4.296383 2.8516614 -4.3247356 -2.1660085 -3.9985473 2.3698807 -1.0220147 3.7597437 1.7325891 5.145718 -4.3750544 -0.3570755 -7.204327 -1.8649032 2.085851 -0.99640775 -3.72796 4.4973135 5.5088363 7.7854047 9.125002 3.4705017 -4.7444983 1.500122 3.421373 -11.194466 6.7476377 10.129181 -1.6841942 2.8626482 8.947434 -3.6255167 -4.3094797 2.7073517 5.357398 -3.0196056 2.043111 1.0851847 11.264121 -0.87047374 -5.164839 0.73711324 1.8057399 5.0482774 8.054489 -12.093665 -2.6038241 7.2310314 -5.944484 0.8061318 0.47879267 -0.4654686 -8.541183 3.2443674 -1.1483897 0.83732915 3.4769802 8.1068325 10.053192 -0.94764423 -6.509705 2.8697977 -2.6458619 -6.6624727 4.8824606 0.7470767 5.3890347 5.518637 -3.4239664 5.2134867 1.1031018 9.01735 -1.5489023 -0.49802154 -3.399163 -0.81992984 11.07112 5.471067 -8.577712 -11.398532 0.50650054 1.6015028 -5.034913 1.3075095 5.771314 2.708461 -1.6583632 0.29437843 5.0243897 7.302611 2.5598722 10.928995 -2.4399564 -2.2039824 0.51945233 2.1705794 1.6470935 3.7924738 4.209946 1.638999 -1.56036 0.94875526 3.2443843 2.6764224 2.780169 -4.459997 0.1146424 -1.8292586 2.0602274 0.13742572 -1.1051595 -0.8289085 2.222683 -5.4488497 -1.1687702 0.25571895 -2.7306526 -1.1722962 6.071523 -3.3530886 -2.302638 3.9426148 -2.3386135 3.8608274 -13.056522 1.6114501 -5.7288446 0.8667246 -4.754444 7.45821 0.67421854 1.9206886 -2.437364 -3.1213567 4.33572 -2.4258366 7.102188 -0.4029457 -4.487315 -1.541673 -2.042974 -1.3833387 3.358413 -3.3673263 4.257852 3.7671149 -2.4617789 -2.2034948 -4.811592 6.101637 4.906796 0.7404022 0.32953653 3.3613665 2.0285983 -4.0664964 4.5544453 -4.5987296 -4.178315 -0.65777934 1.9092413 -3.1756349 -0.6764874 -2.697231 4.8690596 1.9271834 4.3877673 -2.525997 7.27729 -2.3818407 -2.2362812 -3.5611234 -1.9330918 0.14841327 3.940902 8.227011 -0.6963335 -0.8572537 4.90025 -3.197964 -4.232151 1.8682629 -2.4221926 1.451665 8.618864 2.9137137 -1.9205854 -0.27608994 6.218292 4.926752 5.974539 2.5202894 5.267027 -4.220765 0.6534817 -6.6011486 1.1249129 0.38134438 2.4714818 2.8043375	14-methylhexadecasphingosine(1+) is a cationic sphingoid obtained by the protonation of the amino group of 14-methylhexadecasphingosine; major species at pH 7.3. It is a conjugate acid of a 14-methylhexadecasphingosine.
51369	0.395678 6.251772 -2.7242088 -5.7109056 -1.2177197 -5.3981395 -5.245783 3.2024558 -4.8607903 3.1446533 6.4345565 -6.7893934 2.9645908 7.4026904 2.7655036 -3.9169748 2.7252834 -0.6622498 -9.197668 5.3069906 -4.2969537 -2.6207335 -0.22842577 -6.048578 0.010162666 -1.202745 -0.32141277 7.76448 -1.774074 -8.30678 -0.57492924 -1.4924104 -0.006880313 5.165074 0.46656397 6.199017 1.0585266 5.669712 -0.64708996 2.7768536 -2.040054 3.5306916 3.7756708 -5.799055 -3.662202 -2.7307894 6.4702845 -3.7809186 0.13808839 4.3633122 7.339921 -1.2916954 2.8657765 3.9072204 -0.2887985 -1.4913619 0.21618043 -6.892044 -4.8075914 0.44759125 -2.6021655 -1.5128919 0.30814353 4.6614537 -4.0746737 3.3695016 -1.0348985 1.4289358 0.2745985 2.4149344 -0.7238153 3.825566 -4.8132267 0.08879247 -2.8768919 -1.6608051 -4.8723145 4.653549 5.702386 8.836445 0.7766792 -2.530132 2.219444 2.2624757 -0.82342625 -2.5027263 2.2432647 -0.6847091 6.877837 -1.9465715 -2.8458278 -2.242056 -0.32504493 2.7631807 0.25006607 3.5430298 0.6586738 1.155871 -4.216556 -0.85869503 -3.0573864 -6.5976124 -5.075785 -2.9039285 1.8012104 0.40950066 0.4193871 -8.159967 0.7664825 2.8103771 -3.0306256 -4.475743 -7.6103935 -2.8198555 3.5424585 -2.391118 6.0363445 3.3550262 -1.7574711 4.245019 2.40589 0.2194523 -4.144823 -2.381698 6.8589168 -9.747955 6.9764094 4.3792205 2.4683607 2.4926689 9.434009 0.107573695 -9.3794775 5.03054 4.453129 2.5381536 -1.6401203 -2.4524434 4.233822 4.9271197 -3.9671144 0.1591484 -4.554343 1.4675386 10.6754055 -9.044866 -0.7687457 2.7486575 -5.602134 2.1880836 6.881347 -5.4436603 -12.48752 2.9568734 -1.4870985 -1.459977 2.8953395 1.3717595 2.664566 -7.7730403 -4.2853417 -0.9433735 -5.835347 -3.8911753 3.4751048 -3.3115551 10.881138 7.4097104 -4.8007145 -0.3818853 0.7067232 0.84543777 6.379224 2.6811187 2.5093992 -5.5910735 7.4783134 4.461612 -7.3502603 -3.288167 9.52023 1.4679223 -4.5566654 0.558904 3.437423 1.1546474 -9.326937 6.299665 -2.2580414 1.7218877 6.647173 0.47604078 -0.20946288 -4.809618 -3.3574812 -4.4015384 2.5005722 0.7277554 -0.42161447 0.30096164 -2.0098329 -7.6967335 1.1676576 3.9009883 0.31768182 0.553175 2.602 -0.6286923 5.9862 5.381009 -1.2355046 5.80971 2.5700984 1.4341555 3.5588777 1.4969729 -4.791463 4.248487 1.1759138 -3.2239227 0.90068674 -5.8669324 -6.9226704 -0.8759939 -9.689869 0.9282823 7.684094 -0.5173295 -1.3121339 -3.0661144 5.6444073 10.970604 -1.2387351 -4.351827 -0.7912774 1.4776632 -2.2817116 -0.14702624 -0.014366082 -0.2736567 1.061571 -1.6456013 -2.256989 -0.05620365 -3.062811 -5.011353 2.3067794 0.3443492 -6.6789002 1.9526176 0.9623681 5.4182515 3.3249564 -2.4900923 -3.4071517 0.26285738 3.1540833 -2.135529 1.0282449 -5.592739 0.2830161 -2.5710857 -4.7506466 3.1638677 -4.623215 0.57563376 -1.9035614 -0.22233601 -0.57824105 4.2138844 0.46265084 -2.3825555 2.8434343 6.6554713 9.471466 -7.3728533 2.7838519 4.6432233 0.45161703 -1.9366128 -9.542076 -6.1038876 -5.7573676 7.679804 4.3854427 -1.5570519 6.6869335 -0.42717993 4.998434 -1.0897927 4.3482423 1.2354683 7.1561847 -5.48779 -0.13578843 -6.945152 1.0470505 2.5241966 0.1430795 5.2380147	Methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate is an alanine derivative that is the N-phenylacetyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide and a methyl ester.
9956454	-0.8612745 7.8806167 -9.049494 -2.4569626 4.0867248 -5.872419 -10.144893 3.5993443 -10.004591 10.0866165 11.539033 -11.604752 0.9200041 16.78404 12.144024 -5.4084125 1.372875 -1.5574677 -16.851776 5.199234 -5.75916 -7.2911267 -1.403105 -2.7079883 1.3436338 1.7005414 -6.0021567 9.976804 1.3904709 -15.537887 0.27461043 -2.8220477 0.42785966 5.6388035 3.2619286 5.8666058 -0.3588082 9.875119 2.131117 -1.468728 -3.2891386 3.3380105 1.7442815 -8.781105 -1.4911182 -0.36054826 12.342734 -9.430984 -1.5370613 3.7883987 11.48375 -5.626224 10.251352 2.0469131 3.3398762 -1.519727 -3.501853 -8.448146 -7.51681 -0.5148162 4.2298994 -3.0538282 0.020355783 1.4625037 -4.1364684 5.6363087 1.0292256 0.32450548 -4.6172385 -0.112444304 -1.3784074 -0.44923043 -6.057389 3.1443758 -0.54850376 -2.0737607 -5.3323975 4.008623 11.312799 7.35551 4.461056 -2.8245525 -0.7354618 2.5514762 0.83496773 -3.4491677 5.6144257 -3.3158 8.08098 -0.36258075 -2.4456723 -6.522704 1.6275754 -2.491284 1.0585142 4.50162 2.519141 0.7412452 -4.6281238 -1.9487822 -6.0420747 -8.791435 -3.9794776 -0.83477783 2.3305824 2.1899137 0.7529448 -9.426704 3.6008348 3.7253838 -10.902423 -2.473154 -10.126169 -4.898718 8.281239 2.7654955 5.736086 3.382467 -2.5865412 7.431644 5.8516746 -4.678903 -2.1377168 0.12643367 9.224993 -14.409853 9.110651 10.825807 0.08376159 6.9599695 8.825843 -1.0232307 -11.052131 0.5437664 2.4865925 6.97799 -0.6447822 -6.8122835 2.3149323 4.584067 -5.822507 1.1815811 0.07278591 0.67142034 11.153429 -5.200532 1.4156966 0.5236556 -9.4035635 1.0226332 9.563529 -12.069323 -19.604588 3.9750018 -5.084798 -3.6534622 1.285923 -0.44266197 2.8040934 -7.3276997 2.8533325 2.5269675 -6.5398993 -2.8208423 10.742397 -2.910029 8.867385 10.664333 -5.020823 -1.0271642 5.4517393 3.405529 6.8149657 5.5266137 7.048814 -4.6322365 10.083972 1.0543636 -9.887427 0.19091 9.678865 2.909636 -8.618885 -9.753015 4.4308424 -0.5901718 -18.92822 10.200287 -3.5802422 1.2901227 12.849012 0.9661747 -2.0154305 -1.9285548 -4.7544684 -6.9682546 5.222599 2.448729 0.5258153 2.7648635 1.6608338 -15.121125 -0.20512739 0.25772694 2.926795 3.420901 2.7539046 -4.401435 8.520521 4.9017334 -6.052103 14.568299 5.9663076 1.0753671 6.848906 2.7070544 -2.21756 9.484642 -0.6108853 -5.980422 3.1731832 -12.873841 -8.847219 -6.770873 -6.5358953 -1.241734 10.297972 -5.489593 6.7038875 -4.873193 8.621586 14.956906 2.5834758 -6.650907 1.035962 3.8004565 -5.7821574 -0.15638408 1.1135588 -4.6114645 -0.89247453 -3.9793715 -3.3338037 2.289563 -8.785522 -4.5024548 7.164961 2.6427915 -8.487118 1.9449341 0.42201683 10.928455 8.745859 3.6324942 -3.063757 0.7255502 4.885713 0.14676958 0.03932874 -12.024666 1.4849664 -1.4655721 -8.341402 3.0133643 -6.6684337 1.6355102 -1.9909793 -1.8285937 1.5178049 9.741206 0.041597426 -2.434665 2.3837917 11.283697 11.972262 -11.98137 4.5551014 11.46375 4.177366 -4.567924 -10.840151 -9.253469 -3.0313985 13.10986 4.7138705 -2.5415254 7.3376646 -1.4823189 3.1251066 1.5711358 1.7660306 5.616787 8.338115 -5.776023 3.5587902 -7.9476585 2.870386 5.7848086 1.5523977 4.9346356	Iodine green is an iminium salt composed of (4-{[4-(dimethylamino)-3-methylphenyl][4-(trimethylazaniumyl)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)(dimethyl)ammonium and chloride ions in a 1:2 ratio. A histological dye used for staining chromatin and amyloid. It has a role as a fluorochrome and a histological dye. It is an iminium salt, an organic chloride salt and a quaternary ammonium salt. It contains an iodine green(2+).
11570022	-2.9199066 8.666357 -6.1118145 1.0743518 -3.6390429 -9.163958 -9.177612 0.16471466 3.101693 7.4770837 1.6051772 -4.0717864 -0.30520478 17.089472 5.5789723 -0.31712574 12.261534 1.7526969 -17.648598 6.818404 -4.7555456 -14.243866 -7.001987 -3.1245954 -4.3854537 1.2141522 -0.27079618 13.107626 -2.0838304 -8.375731 -1.3578515 -4.555224 3.1227407 6.976847 10.296784 0.5135273 0.3709205 6.823952 -8.299516 -1.5056522 -2.8453112 5.56036 9.514051 -8.538755 -3.2583199 -10.487323 4.4229784 0.57172495 -0.540926 9.057394 9.946397 -5.81674 9.60075 1.9125499 0.99833727 2.5280833 -6.4639225 -1.5968345 -5.1728344 0.55619234 2.1041074 -0.58457345 -4.979097 10.623216 -4.418091 -1.289747 1.304077 9.561459 1.1242065 -2.6992917 -4.8634315 7.9623013 -8.339312 -2.7550154 4.1524053 -5.054055 -7.348125 12.188143 8.302336 13.101194 0.85823905 -1.6121278 4.2485213 7.1185145 -2.8102555 -3.6797438 8.384811 -7.1995697 12.442992 -6.7022834 0.19354856 -1.1814559 -1.3459878 1.6484556 -5.0211573 5.7391787 -0.23981535 5.2995796 -8.695796 -5.512243 -0.9187203 -11.439581 -13.990826 -1.7453175 15.868883 3.3494854 3.2145333 -11.19644 -3.670671 5.7354913 -4.5912266 -4.1698885 -3.3215644 -4.7408195 15.136377 -9.732934 6.9177427 -0.7314931 6.3604507 11.421563 3.1861877 -0.15290384 -10.202181 -2.9088128 15.694537 -17.629707 15.026451 3.862785 -2.0516293 12.519071 11.173398 0.7275758 -13.790387 6.772131 21.076063 5.4319434 2.6574144 -2.7271128 7.209651 17.444717 -5.698511 -2.5942042 -2.3162355 7.1322865 11.671011 -4.8906317 -5.0468726 4.8660927 -13.845384 1.205069 5.3997383 -2.531183 -24.058712 3.9553406 0.61970365 -4.9967732 13.622155 2.2384434 5.456928 -13.301624 -6.1482773 4.534455 -7.8420715 -5.759888 0.29392785 -4.3998837 16.176023 7.414167 -11.359557 -7.43323 -1.8913498 6.13689 7.225354 -1.794748 -1.3354375 -7.9729977 1.880564 8.011908 -3.3232617 3.8413713 3.899681 0.7297623 -10.331781 -4.6959653 6.8668113 -7.6416726 -11.1710005 7.642565 2.448612 -0.4551679 11.897475 3.3829758 0.34888315 -1.6186042 -1.8818341 1.1189921 10.491905 -1.1789975 -0.093951546 2.9564435 3.3306196 -13.792142 6.282985 10.299289 2.7545269 3.6076396 4.971397 -5.442002 6.943263 6.3372436 2.2105215 8.286659 1.0312662 -7.0307484 6.289005 3.3163624 -1.931812 3.179525 -2.8016305 -5.0422034 4.2412577 -14.825084 -4.335015 -0.33414167 -11.315381 -8.425551 1.3839763 -3.897271 3.4598556 -2.4786205 4.1291637 6.9611998 7.8150015 -2.119306 -3.228829 -0.6662536 3.1371496 0.7849709 -1.8500166 -6.8098965 -1.0173237 -7.252543 -9.956981 0.81945366 -1.678436 -7.0623236 2.2623146 2.2848485 -4.0681815 -4.9694805 6.950518 6.7701387 -4.5150313 3.7492452 -2.8236701 5.6077576 8.610197 -10.973156 1.538252 -1.7507939 -7.858759 -2.5387573 -11.132237 0.21719542 -13.143155 -3.5118997 1.5749989 -0.17624429 3.4636762 2.5826187 3.9604745 -5.489654 -3.6974714 13.911348 11.678003 -5.458926 4.519453 6.914773 -2.4182353 -6.0928245 -16.08649 -9.940986 -7.434316 9.161039 5.378837 -11.898149 -6.698853 1.6656741 14.051429 3.3896468 -0.054031596 -3.0834432 19.29276 -0.22475335 -2.1066716 -12.297525 7.6258855 -4.1265397 1.1164486 8.917173	Chaetoglobosin U is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
445025	0.17756818 2.775999 -1.6284127 -3.4707308 -0.577378 -4.1699204 -1.534298 2.2047763 -3.1477597 1.1750084 1.715411 -6.6043763 0.017937124 -0.3944156 -1.9146833 -2.6107013 -1.2500935 0.008323941 -6.2791204 1.9928583 -3.37388 -3.137832 -1.4170748 -4.837275 -1.6431894 3.002314 0.15438537 3.4281235 -2.2777245 -3.8573835 0.32285374 -1.7315327 0.44735497 3.8976316 3.6481879 2.2727122 -2.8349814 4.2944508 -0.8345752 4.048066 -1.6838058 -1.9530474 -0.9304987 -1.2136365 -6.0248857 0.42978337 -1.3856801 1.5156039 -0.9930628 3.0482538 2.7324393 1.3478034 0.79863167 2.460957 1.3429259 -1.1611121 1.748974 -0.9407509 -0.029896643 -3.0835245 -1.4134197 -5.3812633 3.5975404 6.4173336 -1.0638322 1.4255743 2.0349782 1.7764261 -0.29830724 -0.20353232 1.105071 2.389791 -3.7577007 0.56257117 -1.8369235 -0.55891424 -1.1860415 2.5089307 0.6575841 3.576682 -3.7657816 -1.4523585 -0.27860633 3.7689145 1.8023415 -2.011181 1.0377948 1.9008322 5.005674 -1.6858692 -1.0093411 1.0148757 0.58709323 0.72953165 -0.17833444 1.6638553 -0.058981836 -0.07853012 -0.4470952 2.2074642 2.8663392 1.382452 -1.8062197 -1.7055985 -2.218262 0.08681009 -0.55001885 1.3199829 -0.1636923 2.0822864 -1.848222 -0.49823764 -4.7161236 -0.30907172 0.9651431 -1.0738394 1.4096187 2.254817 1.9897697 4.5758276 2.7444525 1.0677079 -4.2117214 0.62230587 -0.079826586 -4.26363 4.0856786 5.562454 -0.7579031 -0.027480438 6.1061187 -1.6281626 -1.8428682 1.2859952 2.9976487 -1.5602788 -0.41953957 1.4341059 7.6523213 -1.4233748 -1.8951614 -0.16480665 0.55411315 2.9652267 5.696558 -7.1474304 -2.6267781 4.341934 -3.6233017 0.89386857 1.8047698 -1.1665843 -4.841617 2.1607177 -1.1200609 1.8823975 3.6260998 4.5682755 4.705142 -1.1076747 -4.0699835 0.8012611 -1.8397878 -3.8363671 1.8530744 -1.926775 5.1033254 3.2879114 -0.8336129 1.4033638 -0.4263291 3.6308262 0.46659976 0.5585885 -0.94979566 -1.2552391 7.2733746 3.0609984 -5.7127695 -7.116074 2.24269 -1.107778 -3.4534674 0.085863 4.9430346 2.9391682 -1.4215522 -0.024867125 3.337765 4.256734 3.397902 5.301902 -0.16460374 -2.3439317 -1.1391804 1.074522 1.291112 2.9401584 2.1475797 -1.0544531 -3.3747923 -0.3762875 1.8676708 1.6532412 1.091881 -2.5490375 1.1684574 0.11840823 1.9111483 0.35558662 0.42859244 0.25712246 0.3216079 -2.128843 0.8369577 0.52259946 -3.0439239 0.068051636 4.174975 -0.6723844 -1.5542802 1.500749 -2.7615068 2.7460475 -8.685793 1.0164473 -3.2613258 0.91475993 -3.9919844 3.7206817 0.33668453 2.4353337 -3.660194 -2.5102894 1.5479848 0.7103338 4.823183 -0.15404984 -1.1666546 -0.75256115 -0.45855913 -0.22000849 1.0253674 -0.31055334 1.7123019 -0.83023626 -0.8784797 -1.4910133 -2.2617865 1.4830601 3.6481087 0.4531638 -1.2781634 2.0780184 0.022176564 -0.036046192 3.3776562 -3.3226182 -1.2972655 -0.38254607 0.44665867 -3.2262957 -0.18042931 -0.44863155 3.004805 1.0431241 2.5370767 -1.1427605 2.9845777 -1.9131484 -3.2079096 -0.7933277 1.2613199 1.0355482 2.600063 2.6063735 -0.42809322 -1.0028661 0.7989692 -2.3299587 -3.318201 -1.02936 -0.15018675 -0.31712955 4.349615 -0.5154422 -0.081371665 0.906763 2.8887932 0.59503263 5.2810793 -0.4721673 3.2033794 -2.3054721 -0.48838127 -5.372972 1.4338365 0.8209701 2.287532 2.3558738	(7R,8S)-7,8-diaminononanoic acid is the isomer of 7,8-diaminononanoic acid having (R)- and (S)- configurations at C-7 and C-8, respectively; an intermediate in the biosynthetic pathway of biotin. As biotin is made exclusively in plants and microorganisms, both the chemical structure and biosynthetic enzymes of DAPA are targets for the development of herbicides and antimicrobial drugs. It is a conjugate acid of a (7R,8S)-7,8-diammoniononanoate.
3518	4.781084 4.968223 -3.7485995 -1.7703152 -0.09524387 0.35925832 -7.4233513 2.7412229 -7.063675 5.5403013 3.8256147 -7.1515603 -1.4039359 1.2779095 -2.9478304 -0.7392804 5.4800406 0.020397156 -3.0129325 2.0021496 -2.1403067 3.854032 -6.8583784 -3.2631493 -0.83616704 1.2457235 0.51986694 6.498468 -3.3486476 -2.4387352 1.2765852 2.142602 -1.3140342 3.9280248 4.022323 -3.7524395 -1.8124973 0.57751137 0.4996593 -0.19003975 -5.6668158 -0.9008408 3.062197 1.3235002 -3.7865577 0.34623176 0.72040904 -3.637416 -4.090281 0.19415718 2.0001307 0.5896056 -1.2703766 -0.8212728 -1.7118955 2.2123952 -1.0513637 0.5948593 -3.5526602 -1.7959813 4.978359 -3.7297137 -0.28274813 3.6933856 0.23120548 2.7865417 0.1373676 2.161846 0.18618041 0.242052 1.5713377 0.96053123 -2.9192617 -1.4541072 0.15565497 -2.113024 1.6736658 6.221637 3.2725828 6.040982 -5.711735 -4.39861 -4.5254097 6.7645907 3.3489134 -4.4366245 1.0084687 -0.2804255 9.305384 -3.1774325 -0.54313296 -0.46170565 -3.7261286 2.2959962 -4.2942467 3.9574103 -4.333191 -3.4313898 -1.6930475 3.6420197 1.3632998 -3.1868021 -5.099143 -0.4882297 2.166196 0.92437506 -0.39186522 -1.4381467 -2.1500468 3.3010314 -2.2288291 1.7761855 -0.5278268 1.7440088 6.7059164 -4.1726856 0.67688423 -0.63777506 2.550673 4.701621 -1.425937 0.29820755 -3.134431 0.85326165 1.0999887 -3.665952 5.304082 4.3408875 3.476366 3.8267684 4.196596 0.37540406 -6.1984534 6.760686 3.6096187 -2.0654442 1.069216 1.16421 3.5426824 2.245668 -0.23163307 -1.1753366 3.6342402 3.3579981 2.849489 -1.2536224 -5.098741 8.487962 -2.8816376 1.9327856 -0.19720712 0.8879154 1.131629 -0.5506653 -0.7034305 -0.66569644 1.7124603 2.956529 4.2859282 -1.2179719 -3.295745 -1.7628845 -6.1560526 -3.2145226 -1.1070286 -4.649001 7.1205215 3.281574 0.36961868 -1.8643242 -4.589102 -0.28988874 2.4428124 -1.2515688 -0.2399181 -0.58132046 -0.9570097 2.333947 -5.7890644 -3.4583528 3.4031537 -0.3112401 -3.345188 0.3779071 3.7719212 0.8654003 1.9751467 -1.5723056 -0.3496029 3.30797 7.014241 3.243318 3.987511 -0.82991654 -6.4675884 2.507013 0.14043586 -0.47662306 2.1104505 1.6932259 1.9890192 -2.9939396 0.36779708 3.0046682 2.3444579 2.0322738 2.2720585 1.6134531 -0.14781526 5.3246627 0.643363 -0.8478225 0.20823821 -0.7394451 4.167805 -0.3555915 0.19914216 -5.8909917 -0.6124186 2.5578768 3.701069 -3.7245107 -1.5517101 -3.2823 -3.6450303 -0.56618834 -2.99886 -4.4073753 -3.800674 2.9946103 -5.2503114 -3.3543186 -0.6710737 1.4376516 0.8589431 5.022724 1.2529404 0.013992272 1.8511019 -3.0615234 -0.3062189 -3.3479643 -4.3895073 0.842814 -4.383638 -1.1412228 3.6009183 1.1957637 -1.2656268 2.742246 5.988642 0.4036669 2.8272614 2.3816078 -0.83255166 5.4271207 1.955236 -6.0958223 -0.66426826 -4.666045 -2.0726907 0.36503562 -2.2396004 0.51068467 -0.5352634 -1.2976038 -1.5873286 0.56536686 4.7420034 3.9129028 -3.5021095 0.5693133 0.083260655 2.114768 3.0890925 -2.919561 -3.9810963 -2.1898723 -3.3513174 -2.3070483 -4.0817556 -5.2973166 -3.22265 -2.5680547 2.1848304 -3.9149191 0.62365246 -3.3700929 0.30516598 -0.103430405 1.2229708 -1.6989179 2.2618933 1.1111972 0.9489729 -4.552868 1.5995463 0.12867224 -1.5161221 4.2210026	Guanethidine is a member of the class of guanidines in which one of the hydrogens of the amino group has been replaced by a 2-azocan-1-ylethyl group. It has a role as an antihypertensive agent, an adrenergic antagonist and a sympatholytic agent. It is a member of guanidines and a member of azocanes. It derives from a guanidine. It derives from a hydride of an azocane.
6337568	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Germanium-73 atom is the stable isotope of germanium with relative atomic mass 72.923459, 7.73 atom percent natural abundance and nuclear spin 9/2.
5282263	3.3856578 8.523046 -0.2626798 -4.2818856 -1.1845187 -7.6609573 -4.3563695 2.774074 -3.8266025 6.1001196 5.0959797 -5.815915 -0.5283135 4.3920436 1.432828 -0.08855244 5.567342 1.7863429 -13.184917 5.1250772 -4.395509 -7.474618 -2.6300614 -8.9644375 -5.903628 6.6610103 3.688279 11.2127905 -2.3316197 -5.3383636 0.028531522 -4.2138996 -0.99544334 7.486465 12.558398 4.9750357 -1.6889894 8.397599 -3.1986525 2.9723146 -3.2019215 -4.181058 1.8755 0.3373303 -8.227482 0.750822 -0.3605662 3.0455153 -1.0887339 7.1619053 6.271824 1.2969028 6.990364 3.6116118 4.052835 -3.265459 -0.1714559 2.6378596 0.1487594 -4.1094112 1.7379258 -8.772302 1.1603163 11.349605 0.7711631 -2.3218126 1.7988931 0.8738037 2.5823343 -7.9035597 2.2262545 2.3114545 -6.475306 2.3775823 0.5619448 0.15246148 -5.744534 8.336089 2.7684383 1.3481462 -5.60788 -2.6849046 2.3285394 7.3238945 2.2354736 -3.581116 1.2680681 -0.3130285 9.470635 -6.075459 2.3796039 2.4452386 5.564724 -1.295718 -1.3051349 1.3126454 -0.3723146 -0.28428906 0.7607899 -0.38054204 4.8108215 0.19437596 -6.7052193 -3.0056672 -0.29531452 5.329566 -3.729701 1.8325789 1.825439 7.419312 -6.6219497 0.013604898 -5.7203097 -3.1023738 2.8725762 -3.1303926 -4.1843376 6.662823 6.225439 7.4297543 9.123215 2.3008757 -2.9909132 -0.12991372 6.2639284 -14.64951 8.51539 9.955352 -7.294026 6.7784877 7.6261587 -2.2243903 -6.9348793 3.346196 9.808681 -2.2561598 3.7509418 1.5580778 11.893525 4.462724 -2.8387077 0.7074306 1.7737626 6.0505877 9.329337 -10.549005 -5.0762076 9.211471 -8.09479 1.4462878 1.4640317 -0.5006453 -10.421956 2.4695985 -2.0219464 1.3899494 6.2818656 8.88793 13.088865 -4.373439 -12.934912 3.2905576 -2.9579525 -4.887344 3.2851286 -0.6532534 8.9651165 8.109645 -5.9549494 3.5844169 0.93125737 8.550051 0.83506656 1.3404105 -1.6553712 0.9146096 11.281713 6.5477285 -6.036301 -4.2317986 0.29628325 1.1548741 -8.625556 1.5401295 6.55644 2.1249723 -2.0922334 -4.4745708 4.358344 5.979906 4.659983 9.997879 0.63619584 -2.5259676 1.374105 6.446709 5.14559 4.2693434 4.873862 2.3880017 0.5903536 0.76537967 3.2596188 2.9423146 3.7342873 -3.2797382 0.43571755 -4.104529 2.2423186 0.31516832 0.99144655 1.9414458 2.5723016 -7.9701715 2.4120343 0.17686093 -1.6354468 -5.090523 4.242875 -4.996624 -1.4932829 3.652314 -3.6015632 6.1599317 -12.089826 -0.23917803 -8.147887 2.2021508 -3.34382 4.202272 4.2124844 0.06689957 -0.503579 -2.1523573 1.0146195 -0.82372665 9.371541 -1.1789477 -6.680443 -5.8942933 -3.136116 -2.1134942 0.57035565 -1.6033121 4.045784 2.2840047 -2.1480713 -1.4600188 -4.232484 3.9866178 8.054948 1.2037567 -3.1304104 4.129409 4.148426 -2.3062232 8.525433 -5.2272415 -8.111443 -2.0171819 1.0009059 -4.7039375 -3.0499897 -2.9598985 2.0199327 1.60683 6.6534185 -4.432012 7.6642585 -2.4095855 -3.8363018 -0.51929605 0.24442029 0.38442802 3.492451 9.930663 -1.6520752 -2.882633 4.3249006 -3.9223452 -5.365506 1.8415127 -0.21112707 0.36482412 6.11447 0.037200443 -2.642301 -2.9975562 7.8118477 4.7376947 3.6111736 -2.0526402 9.521206 -1.9876246 0.82649034 -7.8356814 3.2510302 -0.6345425 4.088731 3.6559038	8-epi-prostaglandin F2alpha is an isoprostane that is prostaglandin F2alpha having inverted stereochemistry at the 8-position. It has a role as a bronchoconstrictor agent, a vasoconstrictor agent and a biomarker. It derives from a prostaglandin F2alpha. It is a conjugate acid of an 8-epi-prostaglandin F2alpha(1-).
25151504	1.2802929 15.121249 -2.825802 -16.297905 3.4522665 -11.209943 -15.075539 8.46493 -15.826794 7.131307 10.734536 -12.507815 0.7434535 10.662412 2.5423493 -9.196872 1.5424109 2.3947022 -12.969905 10.94462 -15.315368 -2.4454503 -9.449214 -16.345726 -5.8522787 2.7250566 2.396166 14.849479 -6.525002 -12.495684 1.7702116 -2.5306153 -0.2097608 10.743074 5.5046835 8.214798 4.633537 8.051379 -3.920139 3.3380675 -7.382297 -2.0270073 4.4955616 -2.5471451 -13.56561 -5.655328 13.312909 -8.233856 -3.003881 5.657252 13.278419 3.013181 8.630822 5.6445837 0.46025604 -2.3307521 4.68727 -5.0458746 -9.687964 -3.340126 -2.3442755 -8.750475 7.5480084 14.33094 -6.5671077 9.421089 0.65267795 -1.2983239 -0.122262515 2.8528686 -3.8391387 10.065834 -13.666077 -0.7025769 -9.657195 0.32325542 -8.8804035 11.729026 10.495434 15.943387 -7.4256015 -6.1099963 2.7854788 7.3716507 3.385211 -4.5461183 9.55269 4.023923 22.512724 -3.1684823 -7.740971 -8.39656 -4.5777073 3.31151 -3.8697405 4.78697 -4.4304514 0.8300699 -9.031049 5.257969 1.1926421 -7.088779 -10.40191 -10.442202 3.1566002 0.06714566 -1.7757932 -5.752578 -0.57852477 11.70643 -9.98793 -11.95546 -18.068989 -3.9129255 9.805143 -8.642909 6.3156924 10.426553 1.5365134 15.518238 7.8479147 -3.631853 -11.476101 3.538731 16.745274 -21.532747 21.099388 18.85962 3.8565888 6.292198 20.502855 -0.65484947 -21.379932 15.083706 14.845476 -0.11293346 -4.9458175 -8.577924 11.93058 2.7117724 -7.68816 -0.04493737 3.7094123 11.112791 18.400179 -20.445955 -2.408201 10.153889 -20.077604 3.389307 14.616466 -9.383856 -16.037258 5.761745 -5.137135 -5.6467814 8.206669 4.686381 11.170054 -15.684259 -9.692865 -1.771778 -17.2117 -12.080349 4.9122777 -11.710385 26.709858 9.843378 -3.5603168 -1.3971934 -4.0193315 0.3688921 13.010694 0.5550989 3.1181786 -13.02276 15.968956 9.28126 -23.232763 -15.287143 18.00453 0.5688076 -7.721369 2.5722313 14.2539835 5.1624823 -9.207414 10.319141 -1.3033174 5.462234 23.731567 3.2013223 0.50889176 -9.099844 -7.3992367 -7.232023 2.8161998 3.5690172 1.7760849 -0.6504736 1.9285586 -17.386337 4.423411 9.081834 1.7189838 1.4683591 6.5971365 1.2804235 11.353393 9.482203 2.463694 8.996215 7.0166917 3.2932224 8.879531 7.8005395 -9.598296 3.4241703 -1.6017634 -2.0320082 6.5026207 -14.704884 -13.411649 -5.7467194 -20.42769 1.6418558 8.882977 -3.0970514 -5.8584843 0.7432546 0.40489388 9.974409 -2.5792103 -7.2202377 4.2387304 5.592827 -0.1656849 2.2559094 1.9822283 3.2989318 5.6419425 -9.507022 -6.618185 -2.8365958 1.639301 -5.2297072 5.5700474 -0.7256341 -13.722839 6.315292 11.632688 11.225935 11.195377 1.6153511 -10.664936 0.23847753 14.336775 -8.576977 2.0692337 -11.822963 -0.6547015 -6.3850164 -10.600743 6.818952 -3.944056 -0.75458443 -3.9192805 5.486837 8.382222 8.385399 -3.6001055 -1.5708387 5.4054484 12.054461 26.4421 -13.174285 2.0084572 7.0650887 -7.6128826 -2.4472408 -15.931305 -8.154107 -8.094005 14.366799 12.271459 -2.045084 8.499233 -2.604108 6.2651777 -3.778855 12.609571 1.4889098 14.210264 -9.096041 1.4644945 -17.630398 1.6112525 5.8134813 1.6493199 6.26602	Cobicistat is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoic acid with the amino group of 1,3-thiazol-5-ylmethyl [(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate. Acts as a pharmacoenhancer in treatment of HIV-1 by inhibiting P450 enzymes that metabolise other medications.. It has a role as a P450 inhibitor. It is a member of 1,3-thiazoles, a member of morpholines, a member of ureas, a carbamate ester and a monocarboxylic acid amide.
6857552	0.015935943 1.2503312 2.326312 -2.7037184 -1.3774321 -3.9031923 -0.3264358 0.91483796 -0.71467644 1.2474356 3.045553 -2.331079 -0.9153079 -1.3537465 -1.4897625 -1.005308 -2.217499 -0.031504214 -2.089369 0.7450416 -3.6283216 -2.6992779 -2.7206705 -2.4967027 -0.16030492 1.3427312 1.1071957 0.30086207 0.0612036 -1.9835001 -0.18008222 -3.5163639 -0.5672582 1.20557 2.1564264 0.99230486 -0.626923 1.764464 0.84875196 2.6555037 -1.5584372 -2.6975067 -0.27830735 -0.13196531 -1.2041761 1.3308717 0.3178214 1.3060539 -1.729591 2.5216367 3.3882256 -0.022704303 1.5052086 1.0663258 1.2735913 -0.4013544 1.5319128 -0.05620797 -1.357669 0.0035031438 0.2698677 -0.87324476 1.1379465 1.1207116 -1.5752097 1.2090617 1.4169236 -0.32692647 0.5823933 -0.21106485 0.15764645 1.6551627 -1.1726532 -1.0701348 -2.1495633 -0.37408248 -1.6746695 0.1241627 -0.68180764 1.792737 -1.7030593 -2.0643609 -0.5070365 0.78333986 1.3766339 -1.4084566 1.276662 2.7275627 0.18390498 1.863663 -0.17400876 0.4465474 -1.0888374 0.23613878 -1.7813795 1.2777008 0.2834254 0.4041785 -1.4816096 -0.522669 1.2373257 0.21979599 -1.7980472 -1.5243198 -0.77781206 -1.0335 -0.19903107 -0.02704613 -0.022682104 0.44015634 -0.8755985 -1.6150477 -0.78881574 0.12135928 2.6571379 -0.81947887 0.34358162 0.14344265 2.0648968 0.8337471 2.2531059 -0.2066457 -2.687495 -0.96354544 -0.06792408 -1.6802526 2.3758593 3.2635448 0.005384192 -0.40079376 1.9370041 0.51377416 -2.0875912 1.1593195 1.7026496 0.91950536 0.782098 -0.7862493 4.317452 -0.42865458 -0.98811805 -0.24177629 1.6140461 3.0148585 3.6820076 -2.1485186 0.4423452 2.4668643 -0.65173244 0.9905834 0.28734824 1.4665533 -3.0980685 -0.91456854 0.9924976 0.30930752 2.8101163 1.2585987 1.7482885 0.13990778 -2.437849 0.7930402 -0.28506047 -2.2553368 0.7634849 -3.0685902 3.027512 0.31437394 -2.4111605 2.3368428 0.4194597 1.89382 0.6012796 -1.3133646 0.2887231 -0.6631924 3.3657978 2.0114262 -0.82334846 -3.5298817 1.8679336 0.30307084 -1.9523449 0.7188455 0.6226542 -0.9609636 -0.8991714 0.48429647 1.3200579 1.6275059 2.6327639 3.7550533 -0.222138 -0.5238074 -2.7912943 1.1339118 0.3263795 0.9863492 0.77046585 -0.04497043 -2.0197644 0.16991735 0.9138177 1.9902103 0.1113529 -0.42982402 0.9203792 0.14781189 0.72617203 1.9015555 -0.38577077 -0.4175274 -0.7931504 -0.07071398 0.4904076 0.4259557 -2.0210278 -0.40116328 1.455878 -0.06889087 0.4170383 1.5278091 -0.68903375 1.437632 -2.9724152 -0.8657751 -0.7870429 0.0954815 -1.9274266 1.746742 -0.44317147 1.9563355 -1.5318797 -0.5478831 1.7649087 -0.9423553 1.7352513 -0.08136532 -0.5660236 0.65417755 1.7364554 -0.06410713 -0.67122567 -1.0039647 1.6546468 -1.2898749 -1.4288005 1.4203506 -2.0511606 1.431968 2.1800501 1.3635092 -0.15714578 1.4638882 0.011734754 -0.6084104 1.3824868 -3.647349 1.3628943 0.0154025555 0.31135347 -1.4251441 1.4378384 -0.22315635 0.6465815 0.8388177 1.6048355 0.4503664 3.3930428 -0.7863173 -0.7714132 0.9561432 1.0043027 1.6566424 3.2515254 0.6074626 1.0361245 -0.6350444 -1.5465609 -1.0017321 -0.8794593 -0.31829852 -1.9823873 -0.78943956 2.883602 -0.7047922 -0.39217636 0.5421313 1.9352072 0.12990928 4.1378117 0.48072118 1.9736086 -2.1097965 -0.14601392 -2.6054313 -1.2175041 -0.34618527 2.8710723 1.030389	Serine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amnio group of serine. It is a tautomer of a serine.
439165	-0.060578536 6.4238186 1.8857634 0.3266402 0.47761193 -11.506038 1.6062579 1.2959884 6.0866513 2.7147872 0.65663236 -3.739488 -5.062008 5.368291 2.1200476 -0.88389367 3.1213923 -3.1364908 -13.199064 7.2757607 -4.077581 -8.005005 -7.0852933 -2.2916236 -5.9637847 1.1602643 0.55453026 3.1424062 0.53759855 -2.461584 0.4550941 0.36524922 2.1685786 4.722128 9.608164 0.6808981 -1.0787721 4.8431177 0.58203995 -1.0346237 -6.538853 2.2337863 -1.8677773 -0.5402695 -3.5394287 1.1464772 0.890786 2.4137895 -0.63750666 8.730358 4.878032 -1.5341923 4.64468 0.7431961 7.791786 -0.3401583 -1.7260746 3.5839698 -2.9927328 -2.5375853 2.1789286 -4.4358664 2.173357 4.787475 -2.5379648 0.41475675 0.95046324 1.8844357 0.17110683 -3.3386803 0.50247306 3.5838413 -5.9421678 2.99121 1.1335869 -2.00793 -8.222801 6.12632 -1.03482 1.0797032 -2.7249446 -4.1437244 -2.5329351 0.6575394 0.8797999 -0.59446555 6.561477 1.2622962 4.2766933 -2.3013866 -0.71584636 -0.9289877 0.6211433 0.30109113 -1.0700308 -1.7592082 6.2074285 1.1327578 1.3564067 -1.5997014 5.515114 1.3303943 -7.536597 -1.0835353 3.4802482 0.97763735 0.252415 1.6911042 2.3868625 2.7173085 -4.8385406 1.379664 2.1334364 -1.0265026 7.5035276 -4.55271 -2.151865 1.3134183 5.067545 3.7759743 5.516778 1.5560613 -9.398017 -0.7325736 2.1540744 -8.423225 7.836751 4.8364534 -6.0238833 4.9795384 0.6780653 2.8011081 -6.2052245 7.4996724 12.154251 1.6305785 5.544188 -1.5128957 8.450363 7.0326653 -3.331902 0.53797746 1.6341951 2.4583137 11.830389 -4.510559 -4.428251 9.16866 -7.483458 2.3467398 6.66568 1.6818401 -7.219348 0.97155064 -0.7871419 4.1913652 9.969633 6.066877 9.916966 -3.1988587 -7.7604523 1.3418989 -6.0548224 -0.6854797 2.6662512 -2.3544188 15.170297 2.8251314 -5.125706 -0.5739787 4.737621 6.640405 5.0186796 -2.1091204 -1.6215798 0.3761278 7.7293706 5.1972103 0.479311 0.565998 -5.1601973 0.49501646 -5.063559 -0.26523188 2.2698088 -1.6458498 3.2438874 -4.527717 0.9057274 -1.4226816 3.9102762 4.015563 2.1680286 1.6738828 -0.62005854 4.884511 1.9260676 0.28772587 -1.3048955 0.19918144 -1.0182214 -1.2808217 4.7135153 6.3885546 3.5149806 0.75199133 -1.5126028 0.85781854 1.5699838 6.020206 2.0323403 -0.23729809 -4.2632494 -1.3055801 -2.2540052 3.2469242 -1.5476006 2.1585698 4.4184256 -3.070828 -3.0257492 -2.3233254 0.033639923 5.317579 -1.5265296 -6.005395 -4.744499 1.177385 1.832887 0.62014884 0.3863098 2.029282 0.55556506 2.2034261 -2.2675443 -0.4674781 6.3055205 -1.0908984 -6.1405883 -3.1654627 -1.8871557 -1.0261698 -1.2393943 -0.7302478 5.674028 0.83899266 -1.086922 -3.3526635 0.068203054 -1.4352468 2.135474 1.5005082 -2.8906157 2.5927074 3.663212 4.7192116 -0.53406346 -8.161195 -3.3026242 2.2362242 -4.1558895 -2.7095206 1.4794221 0.15997612 1.8127211 -2.498533 4.7771344 0.5047973 3.451714 -1.4620365 0.21885298 1.8521 1.2434947 -2.4961898 8.095618 8.218414 -1.0677845 -5.6332564 2.3888216 2.8271308 2.372294 -2.8079612 -0.90364933 -0.68088055 4.3892775 -5.647813 -1.690832 -2.8282669 5.2720537 1.0281955 1.4942025 -4.1644216 7.8034 -1.351079 1.5635862 -6.3610473 -1.8916018 -0.4019963 4.785121 3.0386138	D-glucopyranose 1-phosphate is a D-glucose monophosphate in which the phosphate group is located at position 1. It has a role as a fundamental metabolite. It derives from a D-glucose and a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 1-phosphate(2-).
86289753	-0.07332246 6.7204022 -1.2603971 -4.834825 0.34504884 -12.052812 -4.2282867 5.2060146 -0.16603307 2.6711197 3.308056 -7.0627027 -0.8241569 5.971001 2.3546987 -1.9078145 3.8102953 1.1758808 -17.10706 7.171483 -7.5219774 -8.239239 -2.7972724 -10.339872 -4.8800216 1.7397635 -0.045537353 11.800358 -3.6903281 -7.1131086 -0.52846986 -3.9124584 1.6727445 7.065325 9.862739 5.071582 -2.0405936 11.865585 -2.5198095 4.4677076 -5.5748677 0.39150375 0.64951026 -3.798966 -7.170466 -3.8154597 2.3826306 1.725203 0.25721356 10.128114 8.696719 -0.96752185 6.846419 3.96143 5.2845135 -5.105446 -1.8680984 -1.4242812 -3.7247531 -1.1874571 -1.6053799 -6.1215143 0.766277 10.664719 -2.652575 2.3002985 0.28014606 2.0452647 2.9847808 -3.072165 -1.0507127 5.085215 -8.082565 4.606082 -2.1759977 -2.2016556 -10.515037 9.294144 3.894284 9.630096 -6.7807603 -3.985551 0.32177907 6.0849147 0.5099375 -4.2879376 3.8887243 0.19175455 11.780729 -5.0969305 -1.8476685 0.6157569 1.5956486 2.4559608 -0.7940083 -0.31625354 1.716037 -1.0682214 -2.396709 -0.3709426 2.3453288 -1.4096448 -8.713305 -4.056834 2.0942647 3.8471375 -0.43108428 -6.143932 0.16054884 7.622347 -4.454377 -1.4474204 -5.4134097 -0.7516928 8.62556 -5.950843 2.7018232 5.097951 6.224931 9.521618 7.7338142 1.4426987 -9.999882 -1.8441914 7.2608333 -16.891603 12.434081 9.625157 -3.6163125 5.0880957 10.2723 -2.976706 -12.195918 8.703379 12.8959465 2.2221506 1.2456598 -3.099032 11.247879 9.422167 -6.889762 -0.06966391 -1.0812352 6.190564 16.453165 -12.205402 -5.5149474 10.451514 -11.26681 3.6766264 8.098626 -0.010794848 -14.725321 3.3285272 -2.325236 2.6413355 11.158166 7.212613 13.057578 -7.702508 -12.162263 1.6457587 -6.9716554 -6.16982 4.6021247 -4.286879 15.984874 10.211771 -8.20919 0.78647846 2.4422886 6.646793 3.927474 0.43502188 0.2535385 -3.4177165 11.28075 7.119284 -9.074822 -7.860488 5.51098 -0.86231303 -7.9602647 0.855634 7.6252093 0.61549306 -6.602511 0.3383854 1.9994814 4.819509 9.819996 6.926472 -0.511696 -1.8516344 -3.33809 1.6250508 4.959654 3.5079505 2.2726874 1.1056203 -3.5265412 -5.5416865 5.5000815 7.9186397 2.2800407 -1.6573685 2.3682437 -0.5748469 4.3213964 5.521931 -1.0001581 2.2694094 -1.281337 -6.1032457 3.3826556 2.522399 -5.1618257 -0.41530946 3.8860762 -4.4767976 -1.2131686 -1.405539 -6.5976152 3.1777349 -14.57306 -1.2780175 -3.967925 1.1486886 -0.21065736 2.9227996 2.5397587 5.8167906 -1.1491491 -2.5556326 -1.4611962 1.0416807 8.8084755 0.44596645 -4.955474 -1.88048 -1.2307875 -3.828203 -1.6718566 -0.34060284 3.3958201 -1.6799648 2.4946501 -1.8649989 -5.840969 2.00954 7.2084117 3.4568172 -1.7037104 0.8790258 -1.8392026 2.0245783 5.733363 -11.371129 -1.7998197 -2.4939768 -2.5832212 -4.4592743 -4.4068623 -1.1655614 -1.4301053 -1.1289929 1.6575584 -2.391607 6.3385634 -0.5914253 -0.67200613 -3.1828153 3.005919 6.7837014 11.039445 3.967488 0.6318598 -2.24432 1.7251792 -2.8334854 -6.9836116 -6.863137 -2.9842477 3.6539545 6.051349 -4.9245105 0.38781714 -3.1560898 8.696456 0.71804833 6.6292353 -0.9786183 12.79276 -4.0053763 1.7957401 -11.2645235 1.9925202 -1.7348084 4.4178324 6.7892847	Icas#18 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (10R)-10-hydroxyundecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (10R)-10-hydroxyundecanoic acid and an ascr#18.
91666379	8.967087 20.989725 5.04614 -12.245864 5.484879 -23.55191 -8.8230095 15.656104 -3.743522 12.069104 19.65435 -19.788445 0.45881146 2.8511486 -0.812612 -11.5089035 2.777243 11.264773 -32.821815 5.9182525 -14.574366 -12.060824 -6.5438795 -24.272585 -13.301648 14.056225 -1.2577074 22.876535 -13.084247 -17.306307 0.83834326 -9.594392 -2.5123332 14.97963 25.541372 11.519652 -6.122342 28.896421 -2.3685794 9.414429 -9.187862 -11.745058 -3.5423834 -9.325921 -24.933039 1.023336 -0.17516431 6.9787498 -3.8961475 13.777837 24.551882 5.9580483 16.427248 13.228522 16.6564 -16.092623 -1.0713371 -4.8445864 -6.6623473 -9.552147 0.7999873 -23.300516 3.7924597 26.646976 6.6815696 1.9937875 3.295122 -0.76912135 12.209718 -7.656614 2.709866 0.7041404 -18.056028 13.455968 -4.9943094 2.260277 -13.885977 19.302097 5.9912844 6.727492 -13.912362 -9.205251 0.25353307 14.549565 2.7566667 -0.64576244 13.629744 10.977053 28.189896 -17.570723 3.189218 7.599368 14.193277 -2.4865792 -5.532813 -2.3322947 11.93191 -2.1851144 12.40283 11.2603 13.712324 9.987617 -17.883368 -2.053609 -15.363752 7.961197 6.76 -1.6557267 9.2816925 24.825123 -15.001037 5.902366 -19.255058 -5.2664595 13.145943 0.89175344 -7.4567895 6.3733974 20.116898 20.408432 31.731775 2.8919647 -21.518385 -2.0019577 16.108128 -40.28556 28.4261 30.111593 -0.5567962 24.36824 23.646856 -10.475756 -16.599253 16.26924 29.200209 -3.2316332 14.732047 6.071042 32.824883 10.5003 -10.390849 -1.1206985 1.6364115 12.446066 34.821747 -32.726406 -9.795206 34.25457 -24.69346 3.3850808 13.935842 1.4693084 -26.311321 2.804218 -9.762092 11.538601 19.549263 28.366108 37.178753 -8.57013 -26.003422 4.7748213 -20.724834 -16.340563 18.485292 -5.0459223 27.737858 22.220066 -17.604052 12.442159 13.635536 19.3953 3.9917593 -0.9481437 -4.4957848 -3.1598287 35.01083 11.556608 -15.617613 -18.71481 -1.1587023 4.450705 -13.033082 -0.95711225 16.344452 5.952507 -2.997597 -2.2159998 11.307031 11.68271 10.814809 27.476871 -1.2304143 -0.741702 -4.146341 6.8725657 6.484988 9.319305 5.2981563 3.438873 -16.065205 -6.6967688 10.479003 14.36325 10.017803 -8.945862 2.3101473 -3.9184637 6.9440813 7.849677 -8.131153 -0.34363127 8.063627 -13.49979 -2.0520797 2.4431553 -8.786062 -1.2991109 22.753185 -9.123711 -9.014862 3.3575385 -14.465226 11.385539 -38.740402 -1.1195854 -14.762625 -3.2153938 -9.515674 9.822986 5.069418 10.482956 -7.9364815 -10.029442 0.6840148 1.2747456 31.165134 -2.948924 -12.766276 -4.7642646 0.34720853 -8.351678 2.7135577 -7.887198 9.974827 5.533087 5.08044 -6.3798914 -6.7586875 15.406573 16.421179 2.61046 -0.40147468 3.3548057 6.6727037 1.9492704 11.722176 -23.04216 -16.873972 -8.916423 3.32405 -11.851443 -1.9664334 -7.9194236 14.043166 -3.8972433 3.4062312 -8.628463 16.456024 -6.8383737 -9.4719925 -2.3356075 8.418118 1.4391053 13.415008 29.800604 -3.6217847 -15.64897 15.545815 -3.687439 -5.14587 -6.5294247 -11.2875395 -2.9979353 21.002956 3.3886569 3.2003858 -12.217901 14.716578 9.495107 17.921045 2.6792326 21.071522 -5.353866 11.909027 -17.66043 4.6714945 1.0879885 7.741969 13.521107	CDP-1-stearoyl-2-linoleoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-linoleoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CDP-1-stearoyl-2-linoleoyl-sn-glycerol.
24755551	-0.33034128 5.413232 -0.61068165 -6.166935 -1.7096685 -8.981569 -8.0474825 3.267127 -5.386857 5.1928706 11.376044 -5.916594 5.149584 6.780704 4.5687838 -4.268031 7.024723 0.10734494 -12.236818 6.5489435 -5.4914308 -1.6900834 1.6828191 -10.909538 -4.451303 -4.9896674 2.007887 12.505769 -5.4266253 -5.623666 -0.7654264 -0.5710196 3.5326128 8.5197 1.3064595 7.174145 5.176939 3.7085834 2.4022608 1.9935042 -1.6896629 6.221143 0.37919182 -6.952949 -2.1472528 -6.2683206 10.444244 -5.5941257 -1.6583564 4.878599 11.522441 1.0264933 4.880784 4.1934156 0.7647754 1.9416492 -3.285928 -5.672445 -5.727527 -1.1558061 0.3562945 -2.0576446 -0.22737037 5.779048 -3.0163105 2.5125701 0.7986371 -0.53357196 2.0875812 4.349426 -0.5034869 6.4179487 -7.496485 4.2798915 -4.4861574 0.61280835 -10.913298 6.8805847 7.135731 9.646453 0.44898248 -3.4244528 1.6453288 2.4721503 -0.50528 -3.7605772 -0.2664358 -1.6460261 10.392739 -1.8872935 -4.2044477 -7.9030404 1.1060394 6.818016 1.495877 1.5679402 4.0513153 0.32726592 -5.5488133 1.6484406 -1.0192719 -3.7909875 -3.9505348 -3.8133147 1.2661364 0.9919658 -1.3665918 -8.255304 2.3364947 7.0036736 -4.2835956 -7.386292 -10.782897 -3.9100134 4.150711 -3.0639925 3.9703753 4.0252333 1.2401997 5.7164917 2.5142977 -3.6117783 -2.9432971 -3.7254913 10.332331 -10.744026 10.285269 7.1639414 0.6226965 5.474436 6.6292152 -0.83010453 -11.40868 5.371452 5.9427805 4.276802 -4.9669104 -3.9757743 4.709089 6.876797 -5.6941895 -2.5596569 -1.6209177 5.4661384 14.122763 -13.272819 -3.1875637 3.6139152 -9.370617 3.0142941 8.665477 -6.2684097 -14.809777 5.3885603 -0.7255989 0.7448975 0.68409765 2.0821862 5.122179 -10.4974165 -4.276824 -1.1525867 -5.868867 -4.2857666 5.368864 -2.9295607 14.424936 9.597416 -7.263157 -4.611903 1.5964082 1.2238342 7.079657 0.47832862 4.8424087 -7.005157 9.038101 2.9449437 -7.5705075 -0.63100135 11.090848 -1.5942479 -4.9774733 0.27129096 4.686951 -0.39411047 -11.584573 4.201659 -3.1948695 0.5572878 9.946931 -3.6551902 1.0493777 -5.5371075 -2.6591809 -1.9863119 5.874627 -2.7415419 0.65531737 0.18484372 -0.58657223 -9.223057 3.0923681 5.056814 -2.489879 1.4197787 0.67070204 -0.63319904 10.007009 5.0289764 -1.0370393 7.6630735 2.6133106 3.195867 7.0138655 5.689666 -5.739342 5.309655 2.4299457 -0.36952597 5.7011795 -9.274588 -10.054232 -3.6172888 -12.035746 1.9196002 8.844262 -0.6235178 1.7186245 -1.8380024 4.150291 14.19424 -0.24998692 -5.7904906 -2.7212908 2.3543105 -2.3145864 -0.31525874 0.29570088 -1.7900116 3.1226888 -1.7849926 -0.3839975 -3.4085555 -2.6291356 -1.8929487 3.47819 -0.3894842 -7.834409 4.013494 1.0714642 9.470606 8.082976 -2.9232702 -7.4599085 1.6226046 3.1277483 -5.4930935 2.596789 -5.72827 -3.02333 -2.8529155 -8.138329 0.9500095 -6.875396 -0.89811695 -3.104909 3.7898958 2.466592 3.7823389 2.3093383 -4.1551447 4.7091546 10.725345 12.749028 -8.472363 2.085304 7.19807 0.9891718 0.12899283 -12.803112 -7.1659617 -10.548704 8.490548 4.88362 -1.9269893 6.25972 -3.2905724 6.1076903 -1.0768096 6.533916 2.7451248 10.426578 -4.9696236 1.4995569 -8.358146 0.2912737 5.0191813 0.7486135 6.0474715	Methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolyl)acrylate is a member of quinolines, a carbamate ester, a methyl ester and an aromatic ether. It derives from a tert-butanol and a 2-aminoacrylic acid.
5280961	-1.8933179 3.075341 -1.9531024 -3.480836 1.2625985 -8.281553 -5.9020615 3.8492618 -1.7727845 1.5297966 6.0818787 -7.6873045 0.65756136 9.710869 6.6037364 -1.2702427 4.9373693 0.75806344 -10.655385 4.158502 -4.0268927 -6.0636044 -0.20548971 -6.13332 2.885005 -0.8727895 -0.98177296 6.6712546 -3.127715 -2.8039932 -1.0955247 -0.33118054 4.0088606 2.6725245 0.5251594 3.4660015 0.92064553 1.7323211 0.45620117 -1.5500977 -1.2129576 1.6990881 0.85066736 -6.4925985 2.1125321 -2.4703498 8.153592 -3.5508049 0.655952 6.8520246 6.327039 0.59067214 2.7370186 3.723062 -2.7212481 1.8284425 -6.291004 -5.689866 -3.3941445 -0.31265563 -2.7969952 -1.9786525 -1.7537177 0.17359266 -1.1675754 0.41065514 0.6607068 1.7818611 -2.0068183 5.0385795 2.6017375 -0.22117579 0.13336974 1.3202783 -2.6511958 -4.781887 -6.4121065 9.937428 7.5666847 7.1620917 1.9516104 -4.3836265 0.5995812 -0.4418717 0.26828694 -0.6677721 0.7115398 -2.4988794 9.083143 -4.296925 -1.3983986 -7.6890535 -1.3412039 -0.07302897 1.765352 0.46039677 1.1089803 0.6289331 -5.976105 0.6020013 -2.278818 -7.184862 -7.1857667 -2.2408884 6.756243 1.4890566 -0.38116002 -4.9996066 2.4506092 -2.0727584 -4.610063 -2.2819185 -2.4039018 -0.8214294 7.7727356 -5.0655384 2.2091193 -1.9639845 2.368577 7.827411 3.4388123 -0.3348646 -5.186881 -2.4765189 8.06963 -5.839125 3.9691517 6.1528406 -3.110284 1.4644531 3.1740005 1.7172221 -6.349 -0.07579815 9.486688 5.178373 -2.0745661 -4.6694875 2.286241 7.338311 -2.6749754 -1.8689725 -1.6844153 5.4914436 10.105665 -6.1487794 -0.70789254 0.18485421 -6.6155634 0.45127553 9.572801 -3.7204123 -13.292523 2.4686868 -3.780438 1.6559436 5.332367 0.79162586 -0.6735697 -8.621191 -1.6065495 0.03687054 -1.6259947 -3.673132 8.539936 -2.61931 10.945155 3.4986682 -2.0061107 -5.053877 -0.54685736 1.2803911 6.7069044 -2.3782537 1.6265794 -2.0492413 3.8452373 0.08082003 -4.2813888 3.6164348 5.5095754 -1.963344 -9.10101 -3.257439 3.473954 -1.3984902 -5.423738 3.0310707 -1.5101686 1.4258871 6.1253786 -2.1002865 0.417233 0.63918924 -7.4934487 -2.068978 4.5853267 -1.5078136 -2.6633341 -2.2246792 1.226099 -9.822043 1.7727112 3.093183 -0.71655416 0.20079869 -1.089683 -2.1461537 5.5822353 2.156152 -1.4300346 6.8059287 0.6618142 0.1650387 4.4375176 1.4071124 -1.3539914 3.7334433 -2.0085883 -4.5411463 1.3717672 -8.764764 -5.92032 -3.4505935 -5.572807 -0.56483585 8.01198 -3.0928674 1.6163545 -5.278668 3.113804 8.971578 3.3332222 -2.2359405 -4.812603 -0.70871025 -3.1582704 1.8190292 1.261874 -3.2319398 0.4230738 -5.992698 -5.5920005 0.73180574 1.5246918 -2.8628352 3.4434378 -0.35911095 -3.2400994 1.9524119 1.775488 6.0521865 2.490301 0.057827204 -3.8288138 -0.7361145 3.0543568 -5.405089 0.9564175 -7.034284 -0.8595221 -5.120245 -5.4281054 5.637012 -8.265526 -0.6615432 -1.3667154 0.66604507 0.15057796 5.731763 3.3763828 -2.095803 -0.7791428 10.049819 9.932152 -2.1463666 4.193814 5.000286 1.5547514 -0.5669748 -8.034761 -7.20343 -4.236454 7.223199 4.6556277 -5.309683 3.1208365 -0.15464991 7.998971 2.2167473 0.32045272 1.3357433 7.069468 -1.4409666 1.872683 -4.956392 3.2770724 -2.4049547 1.6719917 4.3541527	Genistein is 7-Hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a phytoestrogen and a plant metabolite. It is a conjugate acid of a genistein(1-).
76956678	-1.301906 5.34936 -3.3163438 -5.903869 -0.5503576 -7.010058 -8.438817 2.4155757 0.28188556 -0.03665948 9.525274 -10.848544 0.3435256 11.609595 3.0994234 -4.1286025 3.736442 0.20414084 -14.910582 7.1829023 -5.8779216 -1.6691409 1.1532847 -9.316723 -4.0681276 -3.7980008 -0.5245785 12.923058 -6.651945 -6.4768534 1.3282216 -2.7996504 0.11572621 9.685141 3.100542 7.3298736 1.1306629 8.528199 -0.5552925 -0.98589504 -2.8691704 3.2380521 -1.4154196 -7.284017 -4.9025035 -4.30375 7.8410406 -5.9687743 1.3636285 6.845287 9.387703 -0.7152474 5.328957 6.126112 -0.095498376 -0.49437314 -2.2643788 -5.3088527 -6.3342905 -5.144812 -0.92033935 -4.8050246 -1.2501868 8.416989 -3.4084163 0.7016084 2.5052264 0.63279676 3.0559251 4.8886275 0.9411508 1.4758594 -5.361048 1.0779759 -5.3065863 -0.41627508 -10.300533 10.694042 10.472217 13.500665 0.014042735 -3.7512784 -0.81997496 4.7474213 -0.3753035 -3.101659 -3.1515982 1.8745277 15.490112 -3.6688812 -6.6832285 -3.3192413 1.4445549 2.6411948 -0.67713976 4.1596026 7.153574 -2.1499228 -1.9694083 3.3498256 -0.64057434 -4.182934 -7.3619957 -1.708648 -1.3777401 1.9241096 1.4722487 -8.665087 -1.1895597 8.410669 -5.819796 -2.7167408 -8.488496 -1.8989261 5.283825 0.23052217 2.6321375 5.49241 1.0390847 7.985147 7.3387165 -2.4797816 -6.479192 -3.1561582 7.794226 -12.200499 16.123241 4.6039495 0.3394554 5.6714177 10.805552 -3.94425 -11.07645 10.1673975 8.715848 4.1550384 0.76069397 -1.18086 8.469149 9.653564 -6.2132134 -1.4069749 -6.193665 0.20183524 12.733058 -12.778291 -4.6905417 8.229424 -5.7693405 1.2633209 6.6688523 -2.7132678 -9.73617 1.8662384 -1.367651 1.008882 5.3034816 3.9093285 8.138821 -7.4606786 -7.764237 -1.4563773 -8.799901 -2.56213 6.84129 -8.040699 13.670551 9.56868 -9.506444 0.54778075 6.271903 3.7878888 8.210722 0.5016538 1.4537305 -2.8923624 8.941881 5.8109307 -5.262765 -4.6990147 5.722054 2.9867702 -4.332412 -2.2355056 5.610133 0.6927223 -8.968622 8.035564 0.5891228 3.6738138 8.321649 4.2198954 1.674279 -2.0201046 -1.4703043 -6.371885 1.5177965 -1.6656673 0.6409293 0.15760094 -2.718371 -5.3258114 2.624475 6.964304 -0.017189596 3.41249 0.644807 -0.14093083 6.3476624 7.379591 -5.616895 2.0792596 2.0306628 2.213484 4.5854287 4.2691846 -2.7981308 4.608127 0.1733355 -0.108566 1.5259016 -6.062953 -11.244713 -0.6952726 -12.348184 -1.7030408 5.810197 -1.3670248 2.4559095 -2.0449972 5.0653396 14.552299 -2.781666 -5.880051 1.768639 3.768594 3.5742233 1.304558 -3.6190186 1.2391441 2.2333436 -2.137688 -1.2423198 -0.9256127 -0.70220363 -2.1070683 8.638282 0.88604724 -5.863062 1.1403705 1.4053713 4.434686 9.062265 -3.8417497 -7.9164486 -0.46749508 2.365005 -5.989511 2.4050124 -6.215301 1.5026692 -4.0584574 -3.6842892 1.8455014 -0.25653732 -0.97292507 -2.6010902 2.2222695 0.99862957 2.7379801 4.24443 -6.3491197 4.8354053 9.7962675 13.907706 -4.453772 1.5450846 0.03474348 1.6024384 -2.524243 -10.061243 -5.0653243 -9.360858 7.618221 8.711966 -2.2871475 6.869298 -2.674782 4.6760173 -2.26328 8.321471 1.0922564 10.518979 -8.739861 3.563275 -8.757041 -2.1671042 3.87046 2.089748 7.180295	(S)-tolpyralate is a 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has S-configuration. It has a role as a proherbicide. It is an enantiomer of a (R)-tolpyralate.
6504360	3.7249353 8.601025 -4.7577806 -0.28552395 -5.175914 -4.214981 -9.294177 0.53203845 1.9229875 5.165707 5.124049 -5.367711 -0.95960915 14.3638315 -0.28683412 -0.22050552 11.149242 1.7897792 -7.2353425 4.6357813 -2.5184708 -5.2731643 -10.405042 -0.96533585 -6.504844 -2.5339184 -0.7450101 11.862582 -0.07729973 -2.0740192 2.290345 -3.1735675 0.47777826 4.779603 7.9812946 -0.5431057 1.8126602 3.3843575 -3.783067 -3.0572305 -3.1667955 1.5829394 8.853416 -1.3926088 -0.73502564 -6.6908474 2.3455088 -4.748995 -0.6090783 -0.84185445 7.7580233 -4.0251007 4.1996326 1.8687606 -1.6721312 5.056234 -3.1000967 1.3981011 -1.4658095 -0.3171257 5.785456 -4.1086955 -6.4425235 10.41879 -0.19888388 -1.0802594 3.7986448 4.036449 1.7670436 0.36425808 -1.262425 -1.4644384 -0.23421693 -1.3669465 5.024064 -2.6532736 -2.4965336 12.950235 7.3611774 5.870303 -2.384374 -3.4233584 4.0420837 8.473493 1.1187572 -6.655687 3.809719 -5.161268 13.398567 -8.030901 -0.4527009 -0.17559157 -1.5850657 -0.9418531 -8.233063 3.8076913 -0.9262939 0.710858 -3.235702 -0.690443 2.31628 -8.974861 -9.618215 -1.0467014 5.228968 5.184916 -1.3205237 -4.821803 -2.2659783 4.3846307 -3.0828574 1.3513265 0.980883 -2.0873458 8.382061 -3.9675508 -4.515331 -2.6839428 8.31721 5.3908787 0.5917876 0.699505 -3.9844027 -0.59937465 6.48768 -10.236598 8.202011 3.1760087 -1.7800202 7.516565 1.3326646 -0.38575423 -9.452408 1.0948306 13.115857 2.84169 5.3406267 3.4829464 4.785675 6.993609 0.19167063 -1.4207214 1.6597394 4.666215 2.2557108 -2.802253 -4.3818693 5.9207525 -5.9067106 -2.876531 -0.8347268 -2.0138855 -9.990218 2.8724372 2.4616647 -1.9525319 3.8638697 4.0857563 2.677888 -3.6686692 -4.744835 2.9243734 -5.1111546 -4.1363525 -4.06074 -2.1941004 10.694482 2.6963441 -4.3752413 -4.997324 -2.29719 2.6605947 4.8363776 -2.0902684 -2.0335383 -0.9167986 -0.03378488 4.4504285 0.6217998 7.5049295 -1.4740262 3.6179235 -7.276503 -4.1702857 3.9560354 -2.7008853 -5.3182945 2.694945 3.6612365 1.3620024 7.1927104 2.5774932 2.23424 -2.1083684 -1.0046374 2.3506694 6.8866596 -2.5545058 2.7115216 4.9344373 3.4670734 -3.2013664 2.0958576 6.3550205 4.3689256 3.2463849 3.5022922 -5.9446015 3.8980837 3.8493454 4.01046 0.3200625 -0.09806943 -5.807526 1.8816195 1.2888062 2.9084666 -5.25416 -2.8466175 1.2595378 5.2854857 -6.2488647 -1.8119745 -1.5543528 -2.940191 -5.8488374 -0.18662414 -4.7659826 0.40730637 0.67080677 1.1838909 -1.2423046 9.1995535 -2.38524 3.7086709 2.5016234 0.09596324 0.75836515 -1.2950299 -7.0026946 -3.335711 -8.533316 -8.940246 0.757793 -2.73232 -3.711924 1.7695055 3.4875233 -4.684261 -5.0417724 6.890458 5.859788 1.0748258 2.025425 -0.054912046 3.901346 6.4122767 -4.241636 -1.0765803 -3.695345 -4.508123 -2.5184615 -5.0455184 -0.51569563 -8.531649 -3.3098779 0.26740605 -0.8318654 2.9879866 1.3702979 -0.5711109 -1.9275653 -1.6879593 7.9579635 4.7652154 -3.520328 0.32983127 4.609365 -4.6438313 -5.6017194 -15.605047 -1.4278686 -5.6822624 4.731998 1.3066614 -5.574445 -9.201733 -0.52894884 6.1141562 1.6340368 1.2998178 0.24837083 12.315882 1.3076752 1.362497 -9.115583 3.9654694 -4.003443 -0.514319 7.4032984	Spartioidine is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a hydroxy substituent at position 12 and two oxo substituents at positions 11 and 16. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, a pyrrolizine alkaloid and a tertiary alcohol.
137333848	6.70679 5.028256 -0.6628382 -5.5244 -7.985378 -5.704241 -3.4675584 -1.6034122 2.0494456 10.074276 9.925087 -10.074298 -1.7252198 11.369439 3.1533637 -0.9538345 13.752439 -3.8420143 -11.523587 3.772838 -5.138541 -12.517101 -9.667148 -1.5733504 -10.868673 2.4056754 0.8425025 19.669626 -2.046741 -7.832815 2.5818262 2.7016313 -2.1644225 7.5836167 14.316781 0.46743637 -2.4552507 6.170911 -5.2891693 1.062403 -5.63848 3.071146 14.686735 -4.6861396 -5.559208 -1.0801493 1.5712912 0.23876506 -3.7065547 5.0173655 8.093014 -6.008333 4.6775813 2.6773157 3.4824278 10.129906 -0.46686152 9.904125 -1.2511446 -3.94139 10.26193 -11.502993 -1.4873502 17.878296 -6.195687 -2.0709946 4.8431897 2.70558 5.1048408 -5.1025343 -5.5719776 1.5985725 -12.35339 -1.7588522 4.308025 -4.661116 -1.1805495 12.886511 4.65889 4.174776 -5.6639705 -2.3172212 -2.649732 10.802802 4.4167237 -8.18354 4.097183 -5.543203 13.650261 -3.014715 5.4666014 -2.6004283 -3.5615902 2.8705196 -2.0521867 7.197191 0.40032822 3.8481371 -6.4812465 -2.9966152 3.3797984 -9.435742 -9.064473 1.495978 4.6498694 7.7992616 -9.328517 -9.124012 -4.1220584 11.524376 -9.596822 6.0851574 2.1682608 -1.5141684 8.170102 -7.1449566 -1.625131 -0.41281047 8.057792 12.187178 4.205644 5.95142 -2.6145315 -1.3470008 9.592317 -14.925366 11.911789 7.165743 -5.144728 10.154416 2.2450795 1.6738999 -13.949467 3.4861488 11.482489 2.533325 4.3433247 4.6750407 17.089096 8.113525 -9.341795 -0.1767931 2.2849197 6.82217 2.7361133 -13.153289 -9.247445 6.4297166 -6.404868 -0.5049476 -8.820095 -2.390013 -9.716406 5.9798555 8.8741 -1.3580014 5.7448063 7.715887 12.201031 -4.239854 -8.3448305 2.442033 -6.742048 -6.42232 -14.506882 -0.72347647 11.747163 4.095076 -7.827301 -4.057906 1.6393557 9.663246 0.16296548 1.6607223 -5.269237 -4.399438 2.6929572 11.89172 -6.400061 -1.5305047 -5.183109 5.6288013 -9.948948 1.3745376 8.007689 2.9855015 -5.0846167 1.4271326 4.385034 3.428368 9.114571 8.845508 7.256182 -9.198896 5.6554117 2.6092064 11.109538 -0.14120156 4.127697 4.5768843 2.7278876 5.364425 7.06822 11.342254 4.504066 3.9059105 8.603381 -1.7557873 4.1383924 6.842613 -0.12683424 -2.5841126 -8.777196 -10.521988 4.6000633 2.0091069 1.01438 -4.7388506 3.815443 4.061919 5.7252817 -3.4509168 -7.3200693 0.6398784 -2.154706 -8.865237 -5.980692 4.6175995 -0.3766915 10.490573 -0.9005066 0.6598866 2.1043293 -3.9985018 4.045765 3.7456567 4.1161213 -0.85656106 -4.784734 -13.007686 -6.143991 1.558264 -5.6666594 2.3116243 -7.692803 -1.1093351 -2.6735406 6.1170654 -6.2204695 -4.176902 3.948245 0.9737902 -2.9493358 4.0843444 0.384762 9.677311 5.8297844 -4.3991194 1.4078639 1.1839592 -9.230504 -0.47741377 -6.7562656 1.608018 -3.4287415 -3.5212948 3.4656816 -0.44832668 7.668961 -4.55459 -1.5183599 -3.1779385 -4.769603 12.138256 8.803646 0.61464244 -3.7313354 2.7178838 -2.2333608 -6.843518 -14.337784 -0.69755644 -1.6216334 -0.46294385 1.5356852 -7.49461 -13.57873 -0.3834149 12.727261 5.961705 9.208038 -2.7467597 17.115889 2.6680763 -6.7119145 -16.77699 0.4438691 -3.6524873 4.844308 7.2526517	3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oic acid is a steroid acid that is 4beta,14-dimethyl-5alpha,9beta-9,19-cyclocholest-24-en-3beta-ol in which the 4alpha hydrogen has been replaced by a carboxy group. It is a monocarboxylic acid, a steroid acid, a pentacyclic triterpenoid, a 3beta-hydroxy steroid, a 3beta-sterol, a member of phytosterols and a member of cyclopropanes. It is a conjugate acid of a 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oate.
16070009	3.881099 5.3621497 1.0926799 -5.524263 -0.7184851 -4.0161476 -4.3485775 3.1929045 -7.4985723 5.5902915 8.381289 -5.8736744 4.0920444 0.36246797 0.69776493 -4.440916 3.8118377 5.0863457 -9.784266 1.3854876 -1.5017852 -2.6485555 0.29529145 -9.006037 -3.6494722 4.238475 2.4208896 9.06726 -4.7921968 -5.8359356 -0.36430755 -3.6734116 -1.948862 4.770071 9.658242 6.390049 -1.2265152 8.320582 0.22103295 5.170417 0.6222742 -6.613184 -0.7386824 -1.3051988 -7.2938704 3.1243002 -0.95186484 1.7204578 -1.7650943 2.7230406 5.965099 4.7028103 5.1233826 5.506044 1.1725677 -5.045201 -1.2413734 -0.20261066 1.6532059 -3.9147909 0.30157283 -7.7366014 -0.6182577 10.171568 3.2116785 1.1054512 1.1311647 -0.8403546 4.4364514 -6.342153 3.7462158 -1.8296708 -4.4364805 2.057482 -1.3506789 1.3582661 -2.5572252 6.41106 2.9963768 2.3469472 -3.8912406 0.113586724 1.3079427 8.963501 1.381607 -0.74948573 -1.5363916 0.20971695 9.076226 -5.942915 2.4953763 4.2551107 6.698771 -1.4895408 -1.0143718 -0.5491749 -0.2942203 0.0032587852 2.121091 3.8851748 3.4698763 1.5799 -4.9066978 -1.1009814 -6.4868045 5.7475805 -0.4555043 0.97861403 3.771047 5.8177333 -3.6826818 2.4110944 -8.8619375 -4.0593023 -1.2708238 0.46898678 -4.4730783 6.1323104 4.987961 8.44913 10.696886 0.8289299 1.6114776 0.5136664 5.845193 -14.370711 6.7450953 9.681061 -2.4380205 7.207563 8.62675 -5.8475504 -3.8528674 2.677346 6.5415487 -3.7756596 2.8410048 1.0124627 11.166675 2.9684625 -3.62418 0.8744602 2.003015 3.927082 7.8049684 -13.38014 -4.635721 8.039666 -6.8772216 -0.61344767 -0.6915685 -1.6648846 -7.910296 2.80189 -1.4566973 0.7679033 1.4041615 7.739679 12.497288 -1.6900054 -9.987237 4.8181214 -1.7921066 -4.767897 7.5590625 0.36262074 3.2733839 9.433314 -3.4439063 5.0445776 1.4200128 7.1760707 -0.60240734 3.0861118 -1.7481414 2.0207083 10.9103985 2.9842248 -7.155964 -5.9565573 1.7645617 1.341781 -4.8476043 0.14151683 6.264739 3.4483862 -3.927355 -0.8937514 2.8882642 6.038588 2.2145858 10.181756 0.20379063 -2.0460014 2.1041794 4.071822 5.083248 4.0306606 5.616765 2.1400633 -1.6820604 1.409592 1.7156082 0.88830036 1.1978818 -5.1949387 1.2544281 -3.0323484 2.4027193 -1.2129927 -3.200402 2.4822052 5.927807 -8.138369 4.186154 -3.8829842 -1.5194681 -5.199856 6.4326663 -3.3692193 -3.2387521 8.340459 -5.564104 3.9846468 -13.802676 3.8446252 -5.8528795 -0.3262406 -4.0325584 4.834484 2.8974218 1.6389107 -1.5642309 -3.9429517 1.4326507 -0.08616605 7.476547 -2.324567 -5.4611497 -4.5772166 -2.826671 -1.6649321 1.4605496 -1.91668 0.10235603 3.8748412 -0.40636033 -0.21728767 -4.0199986 8.575738 6.7615533 0.24664992 -1.0618087 1.4997988 2.539262 -4.3399343 7.936622 -3.2244482 -7.220388 -5.253273 3.1890817 -5.3884377 -3.019128 -3.3182635 2.1534035 1.9703085 5.2544675 -4.3858967 6.9183044 -2.1129506 -4.619448 -2.6220965 1.2587427 2.5707266 -1.5287143 10.054995 -1.9650601 0.7942666 5.657585 -4.3592706 -6.8007436 4.1826296 -2.8864686 0.09343666 6.3013253 5.2567496 1.5781361 -2.571936 6.3066473 6.5199285 5.9406776 1.577595 3.952119 -0.35798618 2.7269332 -2.4667919 2.8712926 1.2515122 2.8359005 3.1171927	9,11,14-octadecatrienoic acid is any octadecatrienoic acid with three double bonds at positions 9, 11 and 14 It is a conjugate acid of a 9,11,14-octadecatrienoate.
5287620	4.5021725 5.2021465 -2.5559144 0.7440931 -2.3549426 -6.553153 -7.311307 1.1245011 1.2349284 8.717499 1.6808668 -1.997043 -1.735425 8.729926 3.93886 1.6319573 6.3489456 -0.9125501 -7.956368 5.837081 -5.899331 -8.016578 -6.8969927 -1.2107654 -4.0534844 1.929785 0.4719214 7.5280876 1.0558693 -4.35108 0.9783115 -0.87815976 1.1425264 5.4009175 9.093861 -1.6600224 0.2637256 3.7943664 -2.3273628 -1.1512306 -5.274134 2.8763885 8.010127 -0.45783657 1.0410469 -3.5395918 2.6502063 -2.1740222 -2.0825095 6.0028343 6.8345966 -3.7646317 7.2574935 -2.2509818 3.5069945 3.394519 -1.5639805 2.1898851 -2.7164927 0.14808318 6.48726 -4.3976364 -3.0740433 6.64114 -2.5751746 -1.229734 0.5453973 6.2895975 0.40578166 -3.5363488 -1.9096006 3.7148774 -4.482993 0.016424408 2.7761567 -4.195564 -2.4702618 7.2913804 2.3917413 3.7879922 -3.5190976 -1.751524 2.257189 4.6267886 2.8486047 -7.0344577 4.388455 -4.472445 8.956899 -4.3851833 2.524692 -0.31765085 -1.2221372 1.8787005 -3.3688457 2.2279394 -1.5968916 -0.034354657 -3.049402 -3.7806513 0.38950005 -5.661675 -7.905943 -0.27536023 8.922132 1.8692311 -2.363836 -4.2686176 -4.268632 2.9580204 -4.671674 -0.75205225 3.1129603 -0.114097774 7.893883 -5.4492607 0.65578455 1.1124909 6.841918 3.4665704 2.6730955 0.024931014 -4.9735727 -2.1676722 6.5295916 -8.692029 9.851157 2.4957645 -4.9733267 6.4661174 4.449987 5.4221654 -8.196048 5.3189197 9.942932 2.6756897 3.9555264 1.786945 2.0590277 7.856719 -0.36759496 -0.33352184 0.45939037 3.1073148 4.4920373 -0.55906916 -3.6390808 5.3910356 -5.437676 1.586903 2.2098792 -2.0981631 -7.3586755 1.3163519 -0.5702355 -2.178624 7.9213014 2.4452238 3.774192 -3.6948614 -6.347373 0.07277952 -5.500893 -2.4164355 -1.4822655 -2.9330258 9.252503 4.3582973 -7.400571 -3.2931159 -0.5486997 4.0728626 3.0338955 0.9589393 -0.30565944 -1.2121161 -0.44669965 4.7507625 -0.18719487 4.165371 -0.2846161 3.0090039 -5.7303066 -0.9242021 3.5083823 -3.625812 -2.7299845 -0.7984188 0.16230172 1.1933813 5.1053767 3.1869133 1.6677483 0.33631408 -0.872639 2.171256 3.9584715 0.046056703 0.87079227 4.814371 3.7076058 -4.3812094 2.882683 6.3114605 2.9100256 3.5554495 1.6384124 -3.0336823 1.2340964 4.612322 1.7609122 1.1332788 -0.96699506 -2.219112 0.21289107 2.7847598 -0.491741 -2.9287806 -2.4066365 -5.6439495 2.5939279 -6.9620223 -1.4532425 0.084685296 -0.88382447 -6.334337 -4.542749 -1.1527737 0.9334371 0.64676297 1.231606 0.5080321 5.3512626 0.11042957 -0.40814525 1.8340911 4.0695004 0.6819889 -2.3436155 -5.9307904 -5.196627 -4.3575892 -5.122126 1.8652214 -2.1414192 -1.6332752 0.778794 0.41645107 -4.437498 -6.9954033 4.052061 3.027299 -0.5591572 4.0610566 3.0930972 5.0184984 5.185494 -6.1960297 -1.6384137 0.42199177 -6.5709715 1.6745503 -4.8865533 -0.8080274 -6.4485273 -3.7553782 1.4857802 -4.197355 3.7123053 3.9196522 0.6555286 -0.477347 -2.9035983 0.9337833 5.9977303 -2.115227 0.24744284 -1.8003851 -1.0311066 -1.520516 -5.0950975 -3.1891327 0.61749095 3.5490155 2.4953682 -6.913437 -6.444937 -1.7927061 4.233325 3.460314 -2.7200196 -2.7725642 9.301514 -0.3838419 -1.7670584 -8.48022 3.8044968 -3.9952555 -1.544604 4.6837034	Brefeldin A is a metabolite from Penicillium brefeldianum that exhibits a wide range of antibiotic activity. It has a role as a Penicillium metabolite.
86306	0.84411955 2.3580036 -1.7293164 -2.7454836 -2.4532356 -0.7246444 -3.0940762 3.229538 -2.3742979 5.3728547 6.6418514 -4.4362726 2.729933 5.058164 1.6960268 -3.8369632 5.9339123 0.013505772 -9.484487 3.2970772 -2.764336 -1.4836825 -1.2470462 -5.9589458 -4.596073 -1.1807289 1.0113298 6.459684 -3.2480466 -6.5661535 1.4548724 1.2385818 -0.74362624 10.087639 5.263415 4.2069473 1.2793082 4.122519 1.7578279 1.089015 -0.617651 1.9380851 0.09726483 -2.766846 -3.9102294 -0.007237464 5.515046 -3.442175 0.07398172 2.9113674 5.9594135 -1.5012265 4.640282 3.3156483 3.8669605 2.5462627 1.9332464 -3.2342389 -2.5958016 -2.1951482 -0.4825236 -4.672903 2.2750118 9.34109 -3.6236222 -0.27664974 1.385141 -0.35915676 -0.37143558 3.1295693 -0.938416 0.9461304 -7.526836 2.4154866 -1.6404185 1.5780942 -4.5120654 1.127979 5.026277 3.273088 -2.9273806 0.76886314 1.1158441 4.893918 1.8679516 -0.21506612 2.1419044 2.8896046 5.4607625 -3.4526298 -3.5495698 0.010812536 1.6627862 3.2017262 -0.49447167 2.1427767 2.998847 0.5665696 4.2102947 1.5208585 0.6617826 -1.4751722 0.24331897 0.78389734 -3.0644405 0.7556968 -0.93634874 0.3210485 -1.7036661 7.0286474 -4.5059443 -2.852205 -8.372406 -5.278645 -0.56702644 -0.2358579 0.014860405 4.3276634 1.7264707 4.183559 2.7880416 -1.3697073 -1.1490772 -1.2328053 2.5970905 -6.6744556 10.081801 4.468815 0.8652079 7.6538916 6.290499 -1.554347 -9.027286 5.935857 5.523381 1.4938921 0.5354323 2.9974632 7.271078 4.6177382 -5.2513547 -1.9003379 -1.8490895 2.9695816 6.409316 -7.7781014 -3.0098326 5.5853677 -6.5035295 2.5322604 1.9021165 -2.4901028 -7.885377 3.7322853 -1.4907702 -2.4787579 0.4972356 3.2397356 5.866067 -5.361458 -4.688674 0.5730368 -8.268829 -1.9234508 -0.43320376 -3.582709 9.4409275 8.86415 -3.7853072 1.0245893 3.5329473 2.1796184 3.6607594 2.8134592 2.3353455 -3.4951286 7.144194 5.663651 -3.9298189 0.44246775 4.602331 -2.205869 -1.081015 1.1139446 3.0240738 -1.4031332 -4.3042583 4.1395993 -1.3186606 0.072681434 5.447846 1.666578 1.0754937 -2.6220376 2.9691868 -0.31479967 -1.2513244 -2.847383 2.1982102 1.9329531 0.5337084 -3.3235323 0.4496411 1.7909055 -3.6991348 1.7804202 0.7022705 -0.37015653 3.7948046 2.1658487 0.3513005 3.915579 4.7907844 3.707634 4.5063663 5.96159 -1.7992793 3.8746316 1.2044795 2.8783998 0.47983298 -4.2240143 -4.6255116 0.92650384 -8.904361 -0.36492747 2.5160427 -2.2355134 0.3560263 -1.3461103 3.21733 5.359019 -1.8636289 -4.3907223 1.1119756 5.189023 2.078051 -0.83942264 1.0555155 -1.2692932 2.0725248 0.5044151 1.3570154 -1.8669881 -2.1947107 0.07720833 4.7568493 1.092027 -3.5691295 0.7651214 4.301418 3.3308747 4.594564 -0.07992856 -2.870273 -0.4813871 2.9615288 -4.1811514 1.2870971 -2.6866717 1.4059131 0.44212562 -6.2728906 -2.0533395 -1.013927 0.99967825 1.9672475 1.3887447 4.931527 3.3618715 0.2499165 -2.2867074 4.820827 6.3447328 7.4760227 -5.626107 -1.6502318 0.7517674 0.30399188 -3.138262 -6.183122 -1.7202578 -4.371039 3.0923052 2.4411056 0.9886334 2.762139 -3.107188 2.9060054 1.4428287 7.011304 0.69555205 6.6321235 -3.840632 1.0618691 -7.5826554 1.3263811 6.784208 1.8345912 0.24358334	Triazamate is a triazole insecticide that is 1H-1,2,4-triazole which is substituted at positions 1, 3, and 5 by N,N-dimethylaminocarbonyl, tert-butyl, and (2-ethoxy-2-oxoethyl)sulfanediyl groups, respectively. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a triazole insecticide, an aryl sulfide and an ethyl ester. It derives from a hydride of a 1H-1,2,4-triazole.
91666390	7.0256066 12.393614 4.7589746 -13.330086 4.853632 -9.753067 -5.2286124 12.6440115 -8.561293 8.426248 12.994845 -13.389526 3.4789574 -6.5367584 -2.1866682 -9.284691 -0.7013774 10.53621 -18.968128 0.68196774 -11.712994 -8.924612 -1.464354 -24.087082 -7.5638022 13.875786 2.5030718 16.606625 -12.551933 -12.474821 0.65274614 -9.838612 -3.375495 12.191265 14.816088 11.560701 -6.957925 26.976456 -4.8233743 12.770182 -5.7128015 -14.675103 -2.270314 -6.660663 -19.3767 1.093492 -2.6871574 5.6559997 -2.6218846 10.716741 16.061308 6.983769 12.213515 10.534708 10.5348835 -14.33901 3.2597048 -2.4099746 -0.80454546 -7.7538147 -1.804076 -19.471676 4.0555716 22.875048 10.697008 0.9087073 1.4547404 -4.55157 8.706381 -3.1381907 0.26210415 -1.4168156 -11.094379 11.148944 -4.380144 2.157016 -5.2213545 11.145359 3.7868893 3.931279 -12.998836 -4.7926426 0.34355086 11.876316 3.457733 -1.1693019 7.466072 8.091682 24.076809 -11.772466 3.6768546 11.85888 11.329652 -1.5679268 -0.87053144 -1.3837872 6.3003225 -2.3839197 11.222572 13.239692 11.295877 10.018653 -9.966777 -1.8498998 -16.66506 7.6844 3.0423648 0.14729522 6.879131 19.224 -10.759243 7.2924657 -17.223362 -2.2625175 4.465225 0.7070883 -5.3028455 6.40544 10.799746 16.913034 23.007542 5.4431186 -14.010467 -1.1132606 9.048588 -29.485472 16.222013 21.389942 1.9335346 16.0627 22.190413 -12.533599 -9.000108 10.1755085 15.197391 -4.8581653 8.305144 5.402723 26.977163 1.8230857 -10.99423 0.8327247 -0.5770031 10.372289 22.146935 -29.874407 -7.196704 22.98543 -17.445541 3.132751 7.055967 0.7905016 -14.051093 4.6823955 -9.667865 7.2858944 12.885833 21.980082 28.91676 -3.7320952 -21.240026 4.296955 -12.988699 -13.750559 16.732386 -0.5942017 12.801591 17.384808 -13.171778 13.500787 9.076737 17.650686 -1.3265793 0.85028344 -5.17607 -2.4696257 27.559437 10.86692 -19.93042 -23.687246 2.5899632 3.2691174 -9.740302 2.6713245 13.716294 9.08579 -2.8089435 1.4624023 9.201163 15.4499855 4.4319515 25.685806 -4.5283422 -1.1756011 -1.959998 2.5175304 4.0887866 12.124194 7.089705 2.8222382 -14.940294 -3.205067 7.74431 9.3610735 3.583231 -12.439848 1.2785631 0.85491985 1.5705512 4.2888303 -7.8838763 -2.1526556 9.20983 -16.92193 -0.09637798 -1.1619334 -12.43255 -3.1667044 18.758245 -5.6417804 -6.5158834 12.408784 -10.737956 9.534544 -33.874855 2.8648582 -9.739848 1.7071784 -11.072825 11.934168 0.7126211 5.6213274 -10.601152 -10.996995 2.7524054 1.1765859 22.90947 -0.9739746 -8.640243 -0.14530045 0.6088501 -3.8463748 6.9547925 -7.0594645 8.735626 5.652749 4.0215807 -4.597082 -6.015331 15.351111 12.77992 -1.1151474 -0.28462872 2.3826942 1.6233933 -5.3764334 12.449403 -15.617583 -12.180998 -8.45641 4.978207 -11.605033 -1.5337425 -9.411035 12.899169 -1.1866052 1.9396987 -10.096722 15.0660925 -8.193829 -9.086276 -4.896034 5.174991 2.308302 5.2073865 21.7569 -7.6613407 -11.481639 13.459253 -5.941304 -7.706285 -2.0894775 -7.8658953 -4.2662244 18.181753 6.369186 3.9601872 -3.6442146 12.485809 8.774019 17.274101 3.9401104 12.157362 -1.6154556 8.791644 -13.26436 7.5252743 1.4373965 8.23513 10.996734	N-palmitoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as palmitoyl (hexadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-palmitoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine.
168993	3.6679149 10.531864 -6.4702644 -3.9728892 -2.130095 -8.217981 -7.552988 2.9851494 -5.178791 2.9793556 3.6816823 -7.399896 0.4788427 11.045875 1.6882083 -1.6093595 6.6962304 2.7121484 -6.8988376 8.007155 -7.1083517 -2.290064 -4.6783767 -7.996618 -1.7802535 -0.2739623 -1.0507733 11.299692 -3.0040016 -4.926112 -0.6287198 -0.54074436 2.9320934 5.8517547 3.6329381 4.1725745 2.1934626 2.917499 -2.1092165 1.999676 -5.9019113 1.659466 5.5770273 -2.9983215 -3.2465658 -2.1810565 8.263161 -6.2991114 -2.0863018 1.1547239 5.6850233 0.4908458 2.8669767 3.0812058 -3.0355117 2.6100912 -2.118398 -2.0724344 -4.076876 -1.9325459 0.32681003 -4.050499 -1.1462579 5.1735654 -3.0562098 3.6441717 -0.12663549 2.2700832 -2.4153762 3.155231 1.6806601 5.757996 -2.3039267 -3.546246 0.7406471 -4.8714104 -5.2695594 9.808522 10.306657 9.294788 -1.5153356 -6.004969 -0.624516 6.1500854 2.1224408 -6.0197515 1.3172679 -2.522313 15.752565 -5.9075947 -1.3922153 -7.015622 -4.510289 2.25028 -2.6406703 6.3466177 -3.5862424 -1.5807226 -7.145961 0.5973005 0.49599355 -10.699763 -8.576573 -5.096174 4.427055 0.706077 -5.1679764 -4.0116053 -2.5323203 4.4431295 -2.878952 -4.1290407 -4.086377 -2.1727366 7.6384516 -5.3501806 1.9190114 2.5638254 3.0712743 8.84728 1.8249357 -0.4457948 -5.425855 0.6315532 9.5304785 -8.72712 10.016309 8.848926 -0.77705926 4.9969983 6.8598347 1.7694341 -13.5091505 3.5460765 11.3166275 3.440417 -0.49949145 -1.6630845 6.3372145 6.0600076 -6.0393133 0.90840656 0.25424576 6.928768 7.433193 -7.2684364 -5.976059 4.819691 -5.844985 3.4230971 5.541786 -7.60617 -12.227226 2.4260802 -1.6035299 -2.6934195 6.602025 3.2220418 3.2531023 -7.216794 -4.1434884 0.31769058 -9.94734 -4.2908435 -1.5902289 -6.7474527 12.569447 3.6568232 -1.4916753 -2.9639437 -3.4087467 0.5716219 7.6746483 0.6949063 0.42771882 -2.8926427 3.745281 5.331891 -7.140398 0.4564865 9.073669 -0.9925532 -8.398904 -2.1269536 7.29113 -0.2513349 -7.3060784 5.1772666 -2.3918872 3.0657322 12.16916 1.2980982 5.101865 -4.5316205 -6.576687 -2.3103395 5.949789 -0.36392727 -0.40357336 0.10364621 4.552474 -7.899845 4.217898 3.1599364 3.458498 4.452823 3.099141 -3.2229471 5.325208 5.186989 2.5098798 5.8306446 1.8626742 2.7437873 8.152663 1.3891008 -2.1306252 -3.0495236 -0.9287069 -1.1949182 5.5871067 -6.612712 -5.807579 -2.5044365 -8.50333 -1.7040458 3.8877103 -1.4249115 -0.69578743 -2.1876574 3.5822217 4.4900303 4.249494 -3.1181538 1.5920606 1.4971894 -1.56532 1.4583634 0.17572896 -3.1615562 -2.5720923 -9.635869 -7.6115975 2.1213524 -2.8020356 -4.461339 4.236782 2.0948012 -5.479582 0.28016123 5.8951807 8.348437 4.408365 -0.86383593 -5.208379 0.4377386 8.005069 -4.164693 2.512359 -7.321582 -3.4585018 -4.191934 -6.7997603 2.2027483 -9.326652 -3.3887808 -0.44394574 0.517771 3.950839 3.7563636 0.6058508 -0.030837737 1.0571837 12.731402 10.896985 -5.646671 -0.44714662 0.8610811 -7.4315834 -5.522611 -12.928458 -4.917548 -4.0881577 6.595979 3.896834 -6.7923145 1.1984073 -0.5925536 5.733053 -0.088887826 3.385533 -2.2280087 9.586161 -4.015868 -0.21891594 -10.831832 1.6470686 -0.15237132 1.8784938 5.769255	Pizotifen malate is a malate salt resulting from the reaction of equimolar amounts of pizotifen and malic acid. A sedating antihistamine with strong serotonin antagonist and weak antimuscarinic activity, it is used for the treatment of migraine and the prevention of headache attacks during cluster periods. It has a role as a histamine antagonist, a muscarinic antagonist and a serotonergic antagonist. It contains a pizotifen(1+).
10907042	-2.013977 10.654691 -2.0498412 -7.429273 1.8930378 -10.937886 -15.453132 4.256399 -6.025966 3.0694437 12.010805 -11.034351 -0.23186997 15.59009 6.9475503 -1.7234094 5.710318 1.898084 -14.485475 9.678512 -8.598945 1.896776 -4.181586 -12.398955 -1.7770566 -2.6925557 -2.073638 14.31065 -4.5553527 -5.1904173 2.4555633 0.2854767 4.7444124 6.9394774 0.27670354 4.9542327 4.4601445 5.5677257 1.3984123 -3.586789 -5.744146 4.347922 0.959993 -6.698051 -0.37671253 -7.5397015 11.148957 -9.831287 0.73046315 3.9551282 11.131766 -1.1653163 4.815473 3.0538363 -3.261964 -0.5608981 -4.4909267 -5.2334313 -10.139375 -3.0590382 -0.1980693 -0.04737296 -4.235771 5.3534274 -1.8208414 0.43983334 -1.6930315 -1.6270432 -0.49063718 6.732741 -0.20552436 2.1816707 -3.6727304 2.0121782 -4.4974413 -0.60305357 -6.599741 13.942538 10.675358 12.430887 -1.124927 -8.736693 1.1137381 3.3054242 0.49643627 -4.9823933 0.022355258 -4.417119 16.458244 -6.7910395 -5.047249 -11.754159 -1.2344809 1.7579582 0.94966507 4.834258 -1.2756484 -1.9649986 -8.522273 1.9399098 -2.97072 -8.618997 -9.32755 -3.9610772 4.558741 2.8069208 0.91285145 -11.175794 0.9492537 6.9902573 -4.5815744 -5.8595524 -7.402416 -3.0013146 13.973846 -7.254801 3.56165 3.9071646 4.573909 7.3671227 4.012133 -4.0391393 -8.6375265 0.9013049 14.856654 -12.000078 13.449231 9.943847 -0.912464 3.2143886 6.4453435 0.8777891 -16.440914 7.486434 13.238631 6.234416 -2.887631 -6.6668205 3.1307507 8.972245 -3.6288545 -2.331706 1.0365123 6.999417 14.495526 -9.526391 -5.2324214 5.932608 -9.711873 3.8313618 13.77148 -6.026113 -15.292423 2.3785293 -3.7078748 0.85527796 5.953284 0.5536702 5.6913953 -11.557157 -4.8277063 -3.455541 -11.763261 -3.9781551 7.9553547 -9.771956 17.82575 8.275038 -5.153962 -5.847019 -0.8714583 -4.8294654 10.785007 -4.685065 8.222941 -5.059743 3.1324446 0.8049755 -9.9906845 1.4936687 11.182732 0.45978358 -5.8391733 -1.2684288 8.922575 -1.4225944 -8.91507 5.6512218 -4.1955047 2.1343806 13.235278 -7.243999 1.7270448 -4.7550335 -8.902728 -3.3807654 1.6340997 -3.775036 0.020842675 -1.355322 7.1255074 -10.495798 3.560358 3.9956563 1.5542283 4.96818 1.0919738 -2.8333387 8.635188 8.210122 -1.933492 9.166382 3.1091406 6.498082 10.4091625 3.790356 -1.5240294 4.169175 -3.56126 -1.5483692 9.98928 -17.521214 -11.97106 -7.668723 -11.191259 -1.6598734 11.056846 -6.2123656 1.0960864 -4.75574 -0.944629 12.998427 1.9373939 -6.2207804 -1.8140297 3.2841284 -3.8683603 1.3745159 2.1968896 -1.5969718 2.0595493 -9.376744 -6.979196 -1.3606075 -3.3142357 -3.0474312 5.5116215 0.15842724 -7.8617463 2.694985 5.252164 9.444444 13.782757 -2.461249 -10.15204 1.6492547 4.5589566 -9.218801 2.1544085 -11.79532 -5.748415 -5.1089163 -8.790608 8.823829 -10.876256 -2.1445134 -8.346167 2.750361 0.89759487 7.616767 2.7704263 -3.3033023 2.503336 11.769349 19.993626 -10.202236 2.95192 5.069713 -1.8107755 -1.3085074 -13.765282 -10.631039 -10.320715 10.042138 6.295642 -5.501084 7.682415 -3.1033971 5.2908416 -5.463487 3.4783857 0.16705792 13.488589 -6.3887305 3.4651356 -7.9744725 -0.094321355 0.35683376 -0.3984024 7.608953	PDGF receptor tyrosine kinase inhibitor III is an N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a (4-phenoxyphenyl)aminocarbonyl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a 6,7-dimethoxyquinazolin-4-yl group. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a N-arylpiperazine, a N-carbamoylpiperazine, an aromatic ether, a member of phenylureas, a member of quinazolines and a tertiary amino compound.
25271615	7.029403 8.644575 -7.227795 -8.287995 3.4525135 -14.662149 -17.170435 9.618173 -6.2205353 11.916398 25.208176 -21.413221 -3.940149 17.109247 5.5560966 -15.942686 11.92375 1.123492 -24.132465 14.58302 -18.698748 -6.338758 -9.318051 -14.888543 1.4850798 -1.7149087 -0.5141688 23.754091 -15.865289 -15.116428 -2.8759608 -11.685345 -6.5963893 18.053959 10.411284 9.023479 -1.0418867 22.089052 -3.571493 -0.8036312 -9.035636 -4.6707573 4.5327926 -8.075359 -7.716991 -2.9600813 17.645864 -12.664527 -2.3905554 12.709799 16.925606 -0.973222 16.078062 14.401221 -3.417799 0.7950851 -9.051685 -7.812457 -16.070501 -6.116486 7.453259 -4.674804 -5.399559 12.586518 -2.7566018 5.2362976 3.7416663 1.8227735 1.1833193 12.97235 0.3018862 -9.907447 -7.192668 -0.37196407 -3.4181728 -10.435554 -9.371567 20.573706 26.073156 24.315731 2.168711 -8.226736 -5.2884593 15.65305 -0.37673327 -8.4347 -2.5953922 2.6313713 29.135075 -9.684573 -1.8347245 0.55603135 -6.685957 2.4868457 -6.2934694 12.211385 7.582878 -2.4853969 -1.6277783 9.739523 -6.3503613 -10.133096 -20.725565 5.465045 -3.188614 4.9986053 -0.6107132 -18.273512 -3.4087694 16.74681 -22.053417 -2.5685072 -10.109703 -5.3373027 16.811188 1.4240776 5.9719067 7.3237405 2.6997006 23.526575 18.174982 -5.2338557 -13.248584 -4.75658 20.678474 -22.756514 28.825605 7.9812236 4.28356 20.206081 23.479603 -9.328061 -21.22518 18.786333 17.957699 7.2194524 16.281221 -0.23888864 13.15414 18.877512 -16.087055 -5.2881045 -5.428994 2.5004282 18.022446 -7.919954 -9.999942 18.378023 -10.692172 2.1181288 11.796965 -10.409464 -20.756826 -5.4734974 -6.74435 -3.643664 11.640913 3.7920303 12.058004 -7.121973 -14.391187 -0.20517218 -26.669603 -5.7323523 12.891109 -13.08888 20.631544 14.572691 -22.0613 -3.023963 8.666248 10.0373745 15.312221 2.5687711 -0.31124562 -2.1967402 14.405607 18.008741 -13.368039 -4.411765 9.60477 17.118616 -9.983726 -4.8947134 6.5262575 -3.5611053 -12.598126 16.652597 2.0112708 9.422143 14.534841 10.648076 3.3108172 7.262426 -8.593371 -7.2524347 10.681301 1.9044163 -2.037456 3.53599 0.12036803 -27.51491 10.682708 16.198343 2.2748382 9.754394 2.1323464 0.21853511 7.29933 16.883614 -14.238067 7.3684764 7.8051944 -0.63049453 13.187405 3.067013 -3.4555879 -8.968371 -12.116473 -1.5236622 3.8162155 -12.107978 -17.62546 -1.6790599 -19.30884 -9.942148 9.6432 -5.106247 5.3818746 -5.025408 9.825701 15.62201 2.7656589 -6.2428055 1.5493774 7.7908254 11.670049 -2.297849 -2.3899066 -1.2057236 5.3242683 -11.369837 -3.629571 0.72988105 -8.6965065 -4.568218 20.467918 4.5091004 -12.482687 1.2287867 13.596307 15.264808 13.671042 -4.876584 -13.171667 -3.176165 12.378413 -10.525634 5.6340528 -18.183538 7.439337 -8.070138 -13.243535 0.13473818 -6.5189276 -3.540784 -5.853654 1.3783609 14.9767685 11.897565 9.157612 -16.633976 8.797551 27.341187 27.19889 -11.301127 2.0919557 0.102680534 1.2220366 -15.68692 -24.970081 -15.331892 -17.550404 14.10875 21.87607 -11.772457 13.645921 -5.6207447 17.965034 1.8951113 15.580931 -0.19395158 27.542694 -12.592593 6.69761 -21.800404 1.5836202 6.721121 8.151188 15.848339	Alexa Fluor 405 is a fluorescent dye of absorption wavelength 401 nm and emission wavelength 421 nm derived from tris(triethylammonium)-8-hydroxypyrene-1,3,6-trisulfonate. It has a role as a fluorochrome. It contains a triethylammonium ion and an Alexa Fluor 405(3-). It derives from a hydride of a pyrene.
17975591	-0.10827318 1.4050552 -1.1553601 -0.25850904 -2.1085544 -2.7527597 -0.7763555 0.27908918 -0.9415744 1.9426566 1.2216401 -1.593989 1.3377314 -0.9171938 0.4572255 -1.3013484 0.7316027 -0.9147115 -3.2359853 1.1617513 0.054796234 -1.7719204 -1.0554173 -2.4751153 -1.6921726 -0.13811561 1.0702742 2.8035657 -0.8556811 -2.587893 -1.3287457 -0.5641203 0.57715946 2.3618755 2.3940825 1.2985542 -0.23289171 1.00272 1.8176049 1.4293404 -0.27103674 1.4030584 0.19429931 -0.63760054 -1.8712832 0.24922618 -0.26678047 0.15767139 -0.7906098 0.9708064 1.9672139 -0.22215143 0.3569059 1.3505943 1.1217265 0.5871427 -0.68549114 -0.58230466 0.10307723 -1.6137784 0.41340852 -1.090744 0.7673715 2.2633336 -2.7161546 2.0915568 1.294716 0.4809117 0.54454166 0.16394615 1.9220362 2.4732788 -3.3791292 -0.41686055 -1.2893596 -0.79409736 -2.669134 0.8038699 0.5525071 1.5308576 -1.7083212 -1.0347073 -0.569775 2.345278 1.3922298 -1.7429044 -0.7993192 -0.30571806 1.0184999 0.12545566 -0.61418736 -0.036952764 0.34017974 1.8024963 -0.612059 -0.20960778 1.2615305 -1.6738265 -0.99872446 -0.8437915 2.0654685 -0.7759892 -1.4671142 -1.0761774 -0.47737277 0.005020544 -0.70627916 -0.018540196 -0.2205503 1.2597452 0.2563595 0.041465767 -2.15315 -1.0777154 0.15555987 -0.7289995 0.7437173 2.074973 0.8234575 2.3292208 -0.12051538 -0.18641667 0.61001635 -0.13023762 -0.38709462 -1.3803663 2.4647295 2.1043808 -0.9813627 0.899953 1.6681665 0.0976838 -2.6880627 1.8402168 1.7057068 -0.16386226 -0.50093794 0.33555177 4.1364417 0.9196245 -0.17892286 0.094812915 -0.6520247 1.7682279 2.3654838 -4.0051785 -1.9704945 1.6783878 -0.99948007 0.49830604 -0.5475253 -0.4862734 -2.1001701 0.9964733 1.1197271 0.26416564 1.9864448 1.6161602 1.9141116 -0.9586991 -2.950939 0.6112809 0.25965837 -1.2036184 -0.12647676 -1.6723342 3.3665938 2.6148262 -2.316177 0.027226545 -0.36389714 1.9236188 0.9183989 1.1232367 -0.29672444 -0.39451334 2.7496998 2.4643476 -0.6957206 -1.6901491 0.9398618 -1.2089996 -2.7416344 -0.13275254 0.70294434 0.6182811 -2.720462 -0.13744915 0.4795719 0.31940332 2.1992428 1.9464059 1.54773 -0.84907526 0.13277113 1.2951201 2.8356254 0.03919725 1.2255404 0.24886835 -1.1255984 -0.13869596 0.41492972 1.5876107 -0.6060474 -1.0630772 1.4961374 -0.7517681 1.5040259 0.92686915 0.25150102 1.0790119 0.8498526 -1.2407947 2.7044966 0.1845513 -0.85442436 -0.41534275 1.8571382 0.87644714 0.15748775 1.1873616 -1.6501558 1.3942554 -2.714699 1.2969315 -1.1483811 1.0267878 -0.9390222 1.7215784 0.39743263 1.7047262 -1.1811393 -0.6431999 0.4767499 0.567462 0.42216498 -0.9743375 -1.9863312 -1.5411779 -0.05846034 0.9448117 -0.21609391 -0.06030447 -0.83506125 -1.2904953 -0.46179968 -0.19431227 -1.6945494 -0.12798373 1.6427207 0.36477363 -0.3883497 1.3662832 0.046935342 0.2913762 0.61326826 -0.6285601 0.07688273 -0.6064614 -0.46687612 -1.9394057 -0.95849013 -1.1375135 -0.64538884 0.70584774 1.8843366 0.87372375 1.139165 -0.80523145 -1.7823553 0.21304056 1.1186436 1.733302 0.043375015 -0.5763706 -0.7195992 0.4747535 -0.26815957 -0.45497292 -2.3380604 1.4741747 0.51226693 -0.6021049 0.27977544 -1.0276712 -0.0516901 0.81893176 0.639793 0.7808909 2.821839 -0.7739026 0.44598502 -0.6017439 -0.5763792 -1.7684854 0.72619355 0.51913625 1.6196346 0.9805442	(Z)-3-amino-2-methylacrylic acid is an alpha,beta-unsaturated monocarboxylic acid that is methacrylic acid (2-methylacrylic acid) in which the pro-Z hydrogen at the beta position has been replaced by an amino group. It is an alpha,beta-unsaturated monocarboxylic acid and an enamine. It derives from a methacrylic acid. It is a conjugate acid of a (Z)-3-amino-2-methylacrylate.
71728364	-1.7246702 5.1578074 -0.35889423 -7.4276 -3.93318 -10.596354 0.15867823 1.8039858 -3.3010209 -0.5312844 3.8430023 -8.078887 0.118661135 -2.8267407 -1.8968129 -3.207324 -1.6474583 -2.2330973 -9.651125 5.41851 -7.8629894 -7.368052 -1.9560717 -6.3013163 -4.8742557 1.1777991 4.321846 3.5129886 -3.1059647 -6.1775856 1.6504889 -3.97676 0.03995577 7.5427527 4.0508685 6.2250285 -2.0573208 3.8700051 -0.16150904 9.57938 -3.1435673 1.4561179 -3.5013828 -1.4953196 -8.357884 0.017424077 0.9214636 2.7644687 -3.155169 6.73382 6.9620376 3.5974963 -0.42059708 4.8591604 4.853433 0.8712056 5.4967537 3.6064315 0.16540709 -4.0381417 -0.1324125 -6.3196883 7.528335 5.785117 -6.9389596 3.9453397 7.5645294 4.1262984 -1.0972447 1.4027727 1.2571393 7.1573515 -7.3803654 -1.6598079 -3.5144496 -0.7651188 -5.686236 -0.26533616 1.1881145 7.4865355 -8.1101055 -4.376783 -2.9302998 6.61235 5.532458 -6.049619 -0.6004837 4.427848 6.7054915 0.3182211 -2.1464183 -2.2760038 -2.0210643 5.444882 -0.9206225 4.270273 0.990273 0.119056776 -5.4118357 1.3506169 3.706784 0.21782362 -4.1292067 -5.033974 1.2515348 -4.8689604 -6.1642885 2.128706 -2.3949144 4.1989174 -4.4484906 -6.7042055 -6.228003 1.4363761 2.1514325 -2.035389 0.9944517 6.72853 2.5854313 5.391178 1.2341262 -0.13491443 -5.575226 -0.76792943 3.447738 -5.6742735 10.246678 10.154742 -3.2045536 0.67696583 8.664286 2.4184897 -6.941653 5.0575037 7.587365 -2.9097202 -3.3452675 -0.4669118 13.335273 -0.5802547 -1.5005198 -3.3428793 -0.19427814 5.720781 9.1421795 -11.175725 -1.9194419 4.0864697 -4.027191 -0.8870214 1.1764357 -1.3817228 -7.143913 4.175241 1.1071506 0.14230141 7.26701 4.017908 6.3003945 -4.4105735 -7.847301 0.37938824 -2.1745884 -5.71022 1.5159479 -6.6728964 12.256781 3.3125842 -3.5593836 0.06645369 -3.3252974 6.779866 3.378081 1.498575 -2.4634676 -2.2807348 11.962093 10.316029 -8.8252125 -11.342204 3.9358563 -3.1350796 -6.582248 4.371524 6.197959 3.2834222 -2.9023309 1.3915734 5.0420847 5.805929 7.273034 6.241898 3.458793 -5.619219 -0.63320595 0.6321353 5.7618303 3.0334442 1.5615497 -2.5246751 -3.911056 -0.7145675 2.1965995 5.145582 -0.8477483 -1.7035388 5.9619646 2.698303 5.4669657 3.8547487 4.941322 -0.39282086 0.19346201 1.099367 3.1320899 4.4584055 -6.923609 -0.04617408 4.7171726 0.78203994 -0.45263976 2.6896827 -3.8153083 4.093572 -8.836974 0.41586077 -3.5834682 4.437923 -6.7830343 5.5896044 1.055368 4.1067076 -7.3141847 -2.4171684 4.359588 1.2682837 3.2151098 -0.21751896 -3.111783 -0.731706 1.4595144 1.9079515 -0.07097463 -0.7831403 4.071142 -4.247384 -2.6092434 -1.8282839 -5.76562 0.5743178 8.210718 2.675868 -1.813133 4.828382 -2.9588096 0.3732546 6.4961452 -2.026411 2.7237642 1.2538792 1.2359235 -6.131997 -1.567067 1.1179233 0.93296623 2.2326822 4.788347 3.2366748 6.454574 -5.108792 -0.28572428 -0.17141077 0.90296596 3.0901446 7.824449 -0.5416702 -1.2669531 -0.46639884 -3.3061905 -1.4555366 -4.5686216 1.7780795 1.551778 4.2126393 6.7692237 -0.8682011 -0.49336484 2.6714342 3.5419369 -2.3500788 10.637145 -3.5089102 5.9864964 -6.976103 -3.9179296 -8.830596 -1.8623521 -0.66391784 5.2799354 2.6151447	Thr-Thr-Asp is a tripeptide composed of two L-threonine units and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine and a L-aspartic acid.
13163	2.259774 3.84522 0.9214302 -3.0327542 -1.4057164 -2.442643 -2.6990619 1.9309953 -1.758713 2.3692207 3.7204337 -2.6113188 2.0134697 -1.1058649 -1.5770279 -2.8126502 2.3316677 1.6697192 -4.4846087 1.1554428 -1.1651874 -0.752812 0.3532379 -3.066945 -2.1979175 -0.36191484 0.043227334 3.2911174 -3.1691797 -3.8020005 -0.098669596 -2.7347512 -1.5877407 3.1899326 3.1578853 1.4132874 -0.7383503 4.6784334 1.160184 3.170713 -1.5060778 0.71663666 -0.2515267 -2.90842 -3.9273067 -0.8475199 -0.7371565 1.770519 -0.9493468 3.0098474 3.9154532 0.79609394 1.2988269 3.103388 2.2200089 -1.4931217 0.86160636 -2.1310225 -1.516283 -0.13371527 -0.8541982 -4.0113354 -0.05680471 5.4227986 0.66222423 1.5183073 1.1915103 -0.6070456 3.5022764 1.3055992 -0.32019064 0.55412745 -3.458069 2.0685194 -1.362813 -0.48938864 -3.127061 3.0993683 0.38712406 1.6986412 -2.8292582 -1.09848 -1.0037785 2.635188 1.2594815 0.14034227 0.7703594 2.7692547 5.688523 -2.8023214 0.44302744 2.6611464 1.3849638 2.162495 0.46666652 0.35759395 3.200313 -0.47631395 2.9897199 0.69291234 1.0097706 -0.27519792 -1.9146541 -1.0452166 -5.124258 1.0407431 1.0297284 -2.6001155 -0.6942346 4.540542 -1.1966591 -0.22500983 -4.3207498 -0.2752459 -0.5140296 1.41753 -0.35363263 1.9740634 1.703622 1.9201715 3.5469623 -0.4358389 -1.530175 -1.3953635 1.9998155 -5.7098546 4.0051403 4.084251 2.5194879 4.066352 4.9704328 -1.1840132 -3.0597956 4.0706773 4.0439825 1.316722 0.75167036 2.7519977 6.1397777 2.432539 -2.296159 0.72063863 -2.3976178 1.3271234 4.9522753 -7.452279 -1.6852711 3.5085974 -3.020819 2.405229 0.7248711 0.9917414 -3.9971125 0.8700597 -1.187966 1.3924419 3.6966739 4.95674 7.431379 -2.0008063 -7.5016475 0.68252015 -3.0622792 -2.8940606 2.0443454 -1.400959 5.369355 4.7399745 -5.078006 2.879727 3.3115578 4.364929 -0.454322 2.4028282 -1.1171674 -1.0046685 6.6853647 4.153163 -4.1699443 -4.3006296 1.9778162 0.1871668 -3.251832 1.5226223 2.65116 1.105396 -2.0657604 1.686636 0.27242866 2.4334571 1.1306052 5.535474 0.8376847 -0.45877004 0.5264877 -1.1707759 2.7054067 2.6126916 0.8423022 1.2077532 -3.791641 -0.9411921 0.8446436 3.3100626 -0.50477666 -1.2078831 0.9631554 1.7205329 0.70768327 3.240721 -2.110982 -0.41664308 2.430781 -3.3989162 1.5312152 1.1141958 -3.0451355 -2.3176339 4.685717 0.9904487 -1.0170543 3.1631794 -4.0600204 3.0432782 -7.8041496 1.927278 -1.505855 2.2506714 -2.3028831 0.53381205 2.5766735 1.3197249 -1.8670976 -4.669383 0.79332435 2.9793065 5.824262 -0.84862524 -1.8726573 -1.038802 0.3828135 0.90986913 1.8626804 -0.39071319 0.14111003 -1.3996388 2.08658 -0.15672876 -1.4736427 1.960855 3.0111985 0.07896869 -0.8633091 -2.500359 0.7887612 -1.2567703 2.4324787 -2.0023978 -0.9934741 -1.8909769 1.4648902 -2.2206936 -1.7994628 -2.7357898 2.583355 -0.013468623 -0.82801366 -1.046869 2.5873382 -1.3093989 -1.0956836 -1.3715913 3.583515 2.1442351 2.3545206 3.245259 -1.7276171 -2.1017196 2.5698547 -0.8399064 -2.7999907 0.11628957 -1.4761347 0.591882 3.3472085 2.1216722 2.392839 -3.4944677 2.452402 1.6508396 5.0515103 1.7657402 4.1289973 -0.5507118 2.3979445 -3.4054515 1.2650582 -0.088734925 1.0441673 3.1984537	Diethyl glutarate is a diester obtained by the formal condensation of carboxy groups of glutaric acid with two molecules of ethanol respectively. It has a role as a metabolite. It derives from a glutaric acid.
86289821	0.65425175 4.179026 0.2679664 -5.4063835 -0.12244092 -9.675517 -0.6429101 3.804137 0.3401627 2.9526095 1.88352 -8.072476 -3.9593797 2.5309727 -0.07552654 -0.7926599 0.9934174 -0.74839926 -15.033712 4.9585457 -7.610045 -9.516642 -3.2324145 -9.566676 -5.3083024 4.51395 1.2144036 9.689147 -2.5636907 -5.3362694 2.0403728 -3.6742527 -0.7128161 7.481781 11.109233 4.493134 -4.819613 11.01474 -3.4926045 4.1922174 -6.2557406 -2.6250424 -0.5800446 -1.2515435 -7.4725585 -1.2288796 -1.0369099 3.1023865 0.5735346 11.23548 6.1948123 0.1638678 6.2273526 2.2135732 7.099638 -3.174181 1.3784248 3.6302514 -0.68561435 -2.6539457 -0.114492804 -9.371292 3.1534853 11.372355 0.030280747 -0.3975388 2.5822399 1.7913597 1.9821285 -4.388894 0.016524255 2.976049 -8.064098 5.709643 -1.6214304 -1.9160694 -6.5982695 8.011049 1.7121406 4.3885903 -9.932051 -3.325661 -0.7884473 5.629255 4.145242 -4.9232416 4.371421 2.359938 11.150226 -4.1533155 -0.56069607 2.5272448 2.4804327 0.4272361 -0.8194186 0.106513724 1.1052192 -0.31058466 2.349187 1.5078616 6.3835387 1.1772275 -6.9657197 -3.1926017 -0.37784964 4.338084 -3.4233184 1.1890264 -0.06711296 7.549787 -6.56077 1.9706833 -3.921984 -0.8034811 5.598489 -4.9795895 -1.2916946 5.312674 6.3904257 7.3405085 8.128118 3.666179 -7.9575396 -1.6210124 2.5345805 -14.183021 10.529922 9.7504635 -6.9315367 3.8372211 7.3196054 -2.3372374 -9.0344515 7.456229 10.492423 -1.2486302 3.0766048 2.2701223 13.870173 3.7350707 -7.3267207 -0.23746613 -0.6010438 5.104101 12.584872 -11.106995 -5.7142606 11.309217 -8.820721 1.9252026 4.2299533 0.81462955 -9.11185 3.5406566 -2.5832713 3.4626513 10.526393 9.554694 13.521847 -3.0141153 -12.442407 1.2484592 -5.820788 -5.324546 3.0240114 -1.2323024 13.495566 8.548837 -6.1682687 3.2943323 3.8020387 9.593329 1.5444112 0.49766815 -2.7006047 -1.3483958 12.72846 8.092329 -8.825632 -9.253947 -0.6373173 0.22709005 -7.418967 1.8927702 5.719785 2.4532835 -2.2183297 -1.8513709 4.738531 6.3380766 5.572347 10.573341 -0.71871907 -0.6970186 0.13293843 3.2076633 2.0931053 4.497082 4.347106 1.9358711 -3.6850102 0.74276334 4.462267 7.284617 3.4193888 -4.253588 0.22544773 -0.8325307 0.9179735 3.219494 0.79634136 -1.6706576 -1.9478691 -6.0451775 -1.7086182 2.2576904 -3.9963999 -1.6624749 5.5146823 -4.1875224 -2.828853 2.970548 -2.8889446 6.2018 -12.807424 -1.6427133 -7.268029 3.2171159 -3.3255935 5.9203215 1.7128551 2.3155966 -2.7440753 -2.3972576 0.8572144 -0.05351723 10.578887 0.5460477 -6.837066 -2.8906245 -2.5629108 -1.2473927 0.9707618 -1.1264514 6.509102 2.3324437 0.1372832 -2.9802449 -4.5769706 0.4193745 6.813414 1.203328 -3.1016066 4.0437937 1.6558231 0.73294336 5.739706 -8.314208 -4.6495476 1.1715461 -2.2284625 -4.779046 -0.06011426 -1.9471221 3.6931047 0.4096009 3.6329765 -3.7632565 7.448805 -2.4497244 -2.3966644 -2.5624058 0.7001254 0.6883212 7.5845404 9.104253 -2.5133138 -5.430717 3.407434 -1.6469307 -4.5234137 -1.8997452 0.8490617 0.10180594 6.907544 -2.190121 -2.781299 -2.0453568 7.8191533 2.4951742 5.342327 -2.2184222 10.755374 -4.1563087 0.13030382 -13.287171 1.4560952 -1.4758518 4.483973 5.2860565	Bhas#24 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#24 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#24 and a (3R,13R)-3,13-dihydroxymyristic acid. It is a conjugate acid of a bhas#24(1-).
11842644	-3.6788707 7.351342 -5.302068 -0.34026042 0.42555377 -4.415443 -13.895277 0.23978107 -5.0650854 7.6276646 10.284113 -5.823413 -1.8474866 12.844847 -2.2281327 1.5183505 11.0295725 -3.1188354 -12.92163 8.145842 -16.507832 1.0902783 1.8694335 -8.783279 -7.370407 -1.5778674 2.1514583 10.045411 2.0990994 -3.9470358 -5.572014 2.7565212 7.18205 9.341241 -2.5893857 3.3861556 15.61836 1.3335044 -2.0901055 -1.0454515 -5.5841885 -0.20283684 3.1546996 -4.0466375 -9.401508 -5.4175086 10.658159 -7.64045 0.67249095 -1.9908538 8.245574 6.1825485 8.143613 -1.1920855 -3.0232348 5.4655294 0.43434933 -9.546315 -6.9929748 -5.134243 6.309601 0.62962717 1.6487435 2.1716034 -1.4946213 2.6103787 3.473705 1.4615132 3.9640176 4.021926 -4.922767 7.897375 -0.3855496 1.4083108 -4.6252522 -4.809675 -1.5350477 5.0891194 13.825337 1.2903725 9.074802 -3.4005961 0.6743357 2.0427449 4.043393 -7.064207 5.028439 -0.19827916 15.729797 -1.8889965 -10.345768 -14.5185995 3.0335166 0.6455903 -2.240524 3.6426399 5.4305673 -1.665519 -7.823434 4.2082815 2.5875847 -2.9053926 0.12662214 -2.6009736 -1.8156488 5.851577 0.36082685 3.2127888 0.27728206 8.98683 -7.0688806 -3.4347382 -1.2633016 -5.4431767 -0.672577 -6.9856267 -5.53774 3.2711637 2.8520622 4.562228 5.3464847 -7.6185727 -9.431568 -2.9030285 2.878666 -9.546572 13.463054 12.617294 2.7562776 8.732197 8.590134 -4.701218 -16.919266 8.111352 11.629193 7.4474573 0.744006 -6.0826745 3.6499653 5.0222893 -1.7484642 5.4165545 7.2795763 12.758011 14.170152 -17.624853 -8.100394 9.151389 -9.9692955 4.5734673 5.784062 -11.427256 -8.0092945 7.1425514 -4.2980976 -4.295782 7.126279 7.072814 1.8331747 -6.118964 -0.09175174 -1.5628864 -8.341003 -2.1529312 -4.5527315 -8.4956455 17.912355 0.4276723 -6.6163583 -5.6466537 -4.7146826 -2.7336059 15.387894 0.44513953 12.145899 -12.076721 10.793087 2.333046 -5.863812 4.7413983 14.645861 2.436503 -3.8452075 -4.550918 12.200109 1.0338553 -12.20485 5.2407637 2.9602573 4.6738873 20.545532 3.3299332 1.5966158 -11.971421 -1.4674015 -1.7197706 4.497732 -2.923628 -3.1892157 6.6386013 6.0464892 -4.6762934 1.9239637 3.2141519 -1.2745104 5.88986 -3.2800117 -6.6601677 9.307926 6.4411707 -2.3948991 9.024364 3.636166 7.955186 11.193728 6.3786883 -6.6173944 6.940277 -10.608672 -1.3806509 10.094741 -13.846194 -10.055507 -10.627132 -10.17051 -2.5722485 4.1690073 -2.2510111 3.1580923 -2.4534822 5.912614 19.589062 4.383786 -3.7716568 -0.28687918 6.965334 -5.485942 6.7941036 3.579677 -2.2343528 1.5369928 -5.998785 -6.5057096 9.347296 -1.1080303 -1.9590142 10.823982 5.948695 -13.001837 -0.5080228 6.03316 14.283437 14.946593 -0.9029162 -13.385505 2.2354069 5.3305078 -10.364289 0.6528089 -6.7641053 -3.4564657 0.91982347 -7.6388664 2.8749602 -10.253285 -6.3290277 0.20102787 -0.5933014 3.5669022 2.9757233 3.6370754 -1.5419445 6.832144 9.47191 22.650785 -9.096898 2.8241487 3.660759 -4.395254 -4.541089 -15.063253 -3.1733878 -14.076937 8.225253 7.8395586 -4.3817396 -3.4465244 -8.315723 0.23343594 4.8500566 8.756929 5.128763 12.181034 -5.742598 5.6054306 -12.241309 1.3278972 10.8683815 4.201757 5.2761755	Pyrifluquinazon is a member of the class of quinazolines that is 3,4-dihydroquinazolin-2-one which is substituted at positions 1, 4, and 6 by acetyl, pyridin-3-ylmethyl, and perfluoroisopropyl groups, respectively. An insecticide used to control sucking and chewing pests by disturbing their coordination and ability to feed. It has a role as an insecticide, a TRPV channel modulator and an agrochemical. It is a member of quinazolines, a member of pyridines, a member of acetamides and an organofluorine compound.
25132131	4.575422 1.0820793 0.7598734 -2.955172 -6.388836 1.4168171 -1.8673689 1.6040612 0.31796017 9.050763 7.661046 -3.2476037 -0.3489619 8.896349 2.0094268 -0.36826855 14.6604805 -1.760942 -7.828589 1.2895215 -3.302247 -8.339052 -5.1281185 -1.15481 -7.8202233 0.5566057 0.42999074 13.213804 -2.043882 -4.6840477 1.094798 2.420066 -1.4214996 5.328157 9.581733 -0.1937472 1.0631869 5.24468 -4.470537 0.24776524 -3.8311777 0.38538742 9.9753 -4.5283394 -2.289604 -0.9219214 1.3408837 -1.4235057 -1.5257585 2.8920536 4.013201 -4.1807942 4.9512315 -0.33413243 1.8422284 10.0644455 -1.496605 6.6986914 -0.9183787 -1.1405288 7.306795 -6.2672367 -1.1553135 13.198886 -1.0156507 -2.900508 2.5364645 1.711572 4.294843 -3.227358 -4.5572805 0.8776601 -7.893107 1.5403442 3.9213316 -1.1053212 0.21795163 8.099663 3.7709105 3.2480314 -4.030346 1.0359502 0.90555716 7.360631 2.321843 -4.2180033 3.4699519 -3.5348673 9.975528 -2.8452299 2.0798428 0.20977974 -1.4285333 1.8915172 -1.0101924 4.892324 -0.579394 3.3697927 -1.8010898 0.48092973 3.504252 -6.5534525 -3.8316944 1.1617545 1.9080715 5.2479815 -5.029393 -4.5153084 -1.5488683 8.486532 -6.181291 3.1396077 -0.7449279 -3.3532548 2.738573 -3.7432752 -1.7068882 -2.5754929 3.784673 7.569664 1.3553737 3.286218 -1.171987 -0.68511367 4.599842 -9.679374 6.2066965 1.1278117 -2.3641016 8.009171 0.7288763 -2.3101802 -9.324559 2.3900595 6.716672 2.4569032 2.6331923 3.6115656 9.132023 4.651653 -6.592378 -0.754033 0.98018515 4.3558345 1.0151713 -9.004617 -6.8440013 5.8103123 -6.2589245 0.80368197 -5.389842 -2.4271758 -7.4575486 5.6811185 3.3233595 -1.309166 0.83675146 6.360304 8.143089 -3.5875328 -2.0561426 3.4511652 -5.0387897 -4.4591055 -8.909574 2.072247 7.3794703 4.8242774 -3.8373024 -2.5597367 1.5780156 6.7235913 -1.9939924 -0.47739008 -2.4998004 -4.0064244 0.7286118 4.9247794 -2.4878256 1.51505 -1.1291487 1.0209346 -4.9256215 0.50212634 5.5208864 -0.88742197 -6.353142 2.3852286 0.5008266 1.2655098 6.6004386 5.271732 2.5647054 -5.387249 5.8317404 2.7591877 5.662738 -3.0898826 2.5560682 4.3511987 1.5735096 1.8455999 4.747565 6.2907834 -0.20687592 1.7457533 2.9312618 -1.8474909 2.1137598 3.4081113 1.2976757 0.5786329 -3.5885913 -6.461429 3.1973004 0.24584666 0.5169254 -2.4583569 2.8575048 4.205053 4.794886 -1.1231936 -3.2839282 0.016222864 -3.713671 -5.2983513 -3.4787421 1.6116011 1.6258543 4.8470974 -1.9409956 -0.52444077 4.16814 -4.1185164 1.1352684 2.1276705 3.8356159 -1.128936 -2.762203 -9.105105 -2.4638913 1.8101776 -2.6895251 -0.7062951 -4.468808 0.5881367 -1.296116 3.5862927 -4.168008 -3.1023521 1.9662858 3.5014236 0.44206378 2.6865587 -0.29616988 4.978024 4.320905 -4.0668893 1.1258197 -0.18005465 -6.439418 3.0113168 -5.620463 -2.984383 -3.072976 -2.7808118 3.5325894 -2.031073 5.1500707 -1.8316125 -0.94914806 -2.5697627 -1.6529787 6.5512576 4.695609 -2.0467262 -4.34146 3.8132672 -2.3761888 -5.256684 -11.493775 -2.5270083 -5.104722 0.21942365 -0.49587142 -4.704504 -9.818329 -2.0626137 8.911794 5.855791 4.7929697 -0.79224527 11.556388 2.4941974 -4.269227 -10.26941 1.4214098 1.8925444 2.0376043 5.149432	Viteagnusin D is a labdane diterpenoid resulting from the formal allylic rearrangement of the allylic hydroxy group of peregrinol. It has a role as a plant metabolite. It is a labdane diterpenoid, a tertiary allylic alcohol and a carbobicyclic compound.
126456526	4.234513 5.346016 3.2972372 -12.632196 3.0511768 -8.05964 -4.17593 10.186116 -9.432542 5.068826 8.632376 -14.6645355 1.8781583 -6.6935325 -4.46096 -8.234222 -3.4017787 9.001084 -12.794193 -1.8676158 -10.01761 -5.734352 0.739548 -21.96779 -2.9377964 13.142032 1.1128514 13.405178 -9.861789 -9.3227625 0.6721896 -9.342035 -1.3423086 9.877609 10.258911 8.965604 -8.735785 23.121248 -3.4259603 14.185918 -5.1543937 -15.724655 -0.30020618 -4.0738916 -17.478294 -0.48584053 -5.119636 5.4746575 -1.5864973 10.63159 11.9263935 5.992562 9.219791 9.966321 8.240031 -11.946285 3.9629135 -4.035963 0.5283741 -4.01859 -3.6141393 -17.94178 1.6089187 20.131441 10.487291 1.6067371 -1.4195865 -2.6926668 6.495914 -3.3694525 -0.40731993 -2.5131943 -8.185863 9.9291725 -4.845878 0.18821765 -1.1600233 8.767256 1.5636271 2.2278357 -11.533319 -4.199933 0.12562054 10.6941 4.1065373 -0.5355458 5.796162 6.3637714 18.259178 -9.130255 4.491168 12.04922 8.6270895 -1.7600319 0.85008407 -1.8410307 2.9640245 -1.0833296 9.027781 12.148103 9.096022 7.928061 -8.331127 -1.7345729 -16.1681 9.2290745 3.1959333 1.4908047 5.455335 15.967339 -7.6828647 9.795857 -13.364593 -2.1147745 1.9394966 -1.0604286 -0.9922104 5.589487 10.318365 15.000888 19.514118 5.8055964 -11.51683 -1.8345895 5.0345016 -23.025354 11.614848 17.762188 3.2145982 9.185538 19.722847 -12.097084 -6.8677363 7.120789 10.6778555 -4.0039487 7.9426184 5.3725348 22.563797 -1.8059843 -11.600802 1.9783663 0.39860082 8.775076 17.625818 -24.35014 -7.9181695 17.082205 -12.139357 3.1920485 4.91451 0.19135576 -11.225289 4.1366267 -8.862542 5.564012 10.629555 16.798601 23.546078 -0.3609218 -17.165451 3.8101373 -9.377685 -13.205979 11.802557 0.4990277 9.370176 15.455176 -8.474363 12.569739 6.9042964 14.274138 -3.5575814 2.6140854 -4.041851 -2.2177386 21.940952 8.62748 -20.574999 -23.287035 4.134069 2.2943673 -7.729039 3.3062344 11.836502 7.605813 -4.7260303 2.2733653 9.243417 15.989892 4.527302 22.30668 -5.449068 -0.75535583 -3.0549405 1.6983954 1.8677281 12.230142 8.350207 2.2015662 -13.073847 -1.743596 6.0486245 7.155977 2.7531364 -13.343407 2.385041 1.4588047 0.5861234 2.7010841 -8.321393 -1.9301385 8.478853 -15.5524845 0.97367746 -2.32195 -13.177163 -4.060611 14.583965 -5.3365645 -5.78392 9.70156 -9.708864 8.230683 -30.811909 3.8397083 -7.644198 0.87658346 -12.346059 12.024044 0.11641569 3.38029 -10.746348 -9.02384 2.7585244 1.8118316 20.251945 0.24524696 -6.3668375 3.268896 -0.95742345 -4.9692955 5.1043983 -4.1540504 5.5660486 4.5015526 5.141255 -3.6620038 -7.4962244 11.40356 10.676989 -2.1500258 -3.1918452 3.2990854 2.1217785 -4.042284 10.804808 -11.992065 -10.993572 -7.6636133 3.4146302 -9.889632 0.0827664 -7.079228 10.05547 0.66306645 -0.05895388 -11.323682 13.07338 -5.50371 -9.391601 -6.8200994 4.794935 5.892668 1.4709299 17.328978 -6.2499037 -7.3963423 10.785435 -7.719206 -9.59494 -2.1796443 -5.234439 -5.1828084 14.09484 7.263031 3.126388 -3.041402 9.897844 7.9714036 15.5787325 5.526761 9.791597 -0.6348808 5.3213406 -14.064765 9.8813095 -0.8918375 7.676898 9.497788	9-(octadecanoyloxy)octadecanoate is a monocarboxylic acid anion that is the conjugate base of 9-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-(octadecanoyloxy)octadecanoic acid.
86289773	0.6656301 2.8756049 0.42553747 -2.1718452 -0.20376359 -6.39594 -0.6629846 1.562841 2.461107 2.4758818 0.40645275 -2.7924545 -3.1900616 2.76081 0.93890387 -0.25180596 3.1162648 -1.1266083 -11.036541 4.0869827 -3.7034464 -7.5799108 -3.576699 -5.04816 -4.183321 2.486914 0.49798638 5.662032 -1.1294118 -3.634167 0.3684311 -1.6291949 1.0486116 5.053123 7.716051 2.2376363 -2.57417 7.5905185 -1.4146254 1.6785426 -5.511523 -0.016617592 0.9207573 -0.117235124 -3.5881166 -0.51355743 -0.13708912 1.6998098 0.10481325 7.918857 3.633659 -1.3158923 4.6049504 1.0322733 5.25573 -0.366779 -0.77058655 2.8055108 -0.6041688 -0.98132527 0.6174787 -4.606321 0.7642307 6.544701 -0.98200744 -1.1359179 1.3952584 1.3342955 1.4888827 -3.5811872 0.5207652 2.3925927 -5.395524 3.2594914 0.03511393 -2.6490834 -6.191284 5.688941 0.532719 2.3380713 -6.096493 -3.7583435 -0.5225436 2.826267 2.6792262 -2.3610675 2.3257644 1.1580079 6.0388722 -3.121238 -0.43215084 1.8765042 1.7546021 0.71173346 -1.0121368 -1.0940213 2.4544504 -0.92876554 1.5101428 -0.72969645 4.127751 -0.1254289 -5.03762 -1.8114668 1.729178 3.6179862 -1.8170127 -1.0821065 0.19413522 5.1504827 -4.326118 1.9682558 -0.5212047 -0.6672969 5.145925 -3.7408466 -0.7745614 2.9409676 4.256284 4.25514 4.872164 1.9021448 -5.6819587 -2.0188622 2.6925676 -10.623033 7.2396603 4.481501 -4.961628 3.8002996 2.7674646 -0.85458326 -6.7691364 6.122013 8.514891 1.5351385 3.0987616 0.8608439 8.746053 5.3382483 -4.3261395 0.43774843 -0.15044776 3.0446355 8.925467 -6.146991 -5.061861 8.896694 -6.577959 1.8764881 3.6938965 1.6303952 -5.1470957 1.1489056 -2.0125449 2.9525108 8.434564 6.25297 9.966049 -2.8079722 -10.24457 0.6085106 -4.5286427 -1.9364991 2.1048453 -1.1832887 10.7633505 6.0437484 -5.586607 1.5892841 4.2758303 5.865904 1.9254143 -0.3106841 -1.6144544 -0.4696175 8.623289 5.9223795 -4.085624 -3.342021 -1.5770354 0.13944383 -5.895284 1.2405782 3.1451561 0.53615904 -1.0612246 -2.448193 1.6415486 2.2837067 4.363352 6.006741 0.7546268 0.20121598 0.070318006 2.808406 1.6619158 2.6809325 2.6619277 1.4293021 -2.459008 0.10214612 3.3875937 6.476349 1.8925023 -2.2580948 -0.59760374 -0.081698395 -0.50763637 3.1426525 0.55548066 -0.8724606 -2.2173278 -4.72618 0.059651077 2.7030203 -2.2067304 -1.407448 2.7744203 -2.4257057 -1.4222379 1.452901 -2.357459 4.5717697 -6.497843 -2.457551 -4.6537113 2.0940368 -0.30621213 1.883777 1.0306634 0.893402 -0.65672404 -1.0120198 -1.2867868 1.013686 7.2822604 0.39465988 -5.552548 -2.879519 -1.2637643 -1.0849581 -0.47391725 0.08885524 3.8509974 0.117866576 1.3953807 -1.855795 -1.789062 -0.7101122 4.164741 0.8206571 -2.4961843 2.3810818 2.1547875 1.7352254 3.4423585 -6.716652 -3.589028 -0.33189845 -2.7850907 -3.49786 -0.5573942 -1.3771522 1.6338683 -1.5048248 2.6707358 -1.7330879 4.6622214 -1.5710669 -1.9823059 -0.048541896 2.2072349 0.2852075 5.4372296 6.280736 -1.8345585 -4.186731 1.6104369 0.34670585 -1.9577761 -1.8111238 1.2946799 -0.8405142 3.9190428 -3.7113688 -2.2264156 -2.0674956 6.3287387 1.8535867 3.0605593 -2.8796382 8.352541 -1.1071504 1.3786447 -7.7091174 0.8966015 -1.5328912 3.8218024 3.7595313	Oscr#12 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 6-hydroxyhexanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 6-hydroxyhexanoic acid. It is a conjugate acid of an oscr#12(1-).
21648	-1.2740086 1.4743198 -0.46952444 -2.7562296 0.48209545 -3.8891792 -2.3849916 2.4936376 -2.4748774 1.9961762 2.3274395 -3.4142487 1.6173165 2.7447996 1.9547564 -1.8452374 1.6045177 0.6155826 -4.4576855 0.9544083 -2.1636992 -2.8157058 -0.5261024 -4.9038587 0.8453122 -0.014314547 0.6789806 4.520449 -2.2542942 -2.1813903 -1.1353133 -1.6245624 1.232056 1.2713258 -0.2139896 2.421103 0.837274 1.9109615 0.21462077 1.1883391 -0.8938116 0.73426497 1.9040682 -2.6716056 -2.369012 -1.0423878 3.2372413 -0.6329119 -0.51926214 3.0857892 3.2322018 0.93206006 1.3835344 2.4312875 -0.60027456 -0.1376417 -1.7511979 -3.053824 -1.0832372 -0.25727558 -1.4728397 -1.3080587 -0.09871807 1.3399885 -0.8791436 1.0965296 0.08732464 -0.69119465 0.23400395 1.7340399 1.2150563 1.7873485 -1.586084 1.2078216 -1.4770215 -1.8620683 -2.7117255 2.82654 2.7860157 2.7087798 -0.24459389 -2.0697925 0.17260732 -0.1476236 0.4538828 -0.88189065 1.0001771 -0.56600976 3.6998615 -1.1926519 -0.3981511 -1.4365956 0.36791942 0.9369967 0.15474124 0.05717361 0.81594825 0.022177063 -3.3872678 -0.32472664 -0.0031317472 -1.6846663 -3.3482635 -2.2357025 1.1856407 1.135468 -0.34896734 -2.4441562 1.3545166 0.97407985 -1.832176 -1.9053525 -3.599511 -0.884116 2.571743 -2.1159291 2.983536 0.5863273 0.42199785 3.6371007 0.7876943 0.35824597 -2.220314 -1.0575044 3.418986 -3.9857764 2.2832353 4.2448263 0.5492929 1.241566 3.5495558 0.6569545 -4.2107306 0.80735123 3.5472167 1.5957164 -1.4256569 -0.94246954 4.4871693 2.4334066 -1.9106886 -0.058097497 -0.54222476 2.8618667 5.534484 -5.9128337 -0.7047808 1.1809682 -4.214443 1.6996028 3.817077 -2.5063312 -6.502004 1.1485972 -1.3803906 0.4734021 2.5289402 1.5883305 2.144465 -3.7576692 -2.914943 0.29125687 -0.8151626 -3.1624177 2.9358208 -1.3162217 5.0149503 2.7124486 -2.2115119 -0.8392353 0.432001 1.5401397 2.8345156 0.6218395 0.5899213 -2.1172297 4.1779203 1.0743738 -4.2182393 -1.3348665 4.4052577 -0.8464299 -4.491311 -0.26230752 2.7780826 0.64402413 -3.7793045 1.4732518 -0.86811805 1.3259451 4.2952433 1.0354787 0.20468721 -1.3789767 -2.6087255 -0.5483259 2.175678 1.1194406 0.29144785 -0.380523 -1.4143701 -4.756145 1.058831 1.9114791 -0.4177416 -0.86728853 0.4706806 -0.30266201 3.190658 1.6664627 -0.6212509 2.7285953 1.3053138 -1.0620307 2.1495266 0.52541095 -2.347939 0.59295976 1.0372543 -1.614529 0.70808756 -1.959701 -4.397271 -0.059777737 -4.9411306 1.3819704 2.3932798 0.41956985 -1.2868949 -1.0128888 1.3325822 3.8368807 -0.63783526 -2.2976224 -0.91803 0.89134 0.051413715 0.059535842 0.174077 -0.7994714 0.4380686 -0.7568425 -0.8730684 -0.4435579 0.31968123 -1.9631658 1.3210328 0.03819771 -2.2833383 1.6240079 1.7066972 2.9013212 0.43256524 0.078929156 -2.1226385 -0.74688077 2.442365 -2.314042 -0.6326766 -3.3988264 0.017704383 -2.9378831 -2.4788303 1.2010815 -2.6339073 0.26476747 -0.1893196 0.3950534 1.3547148 1.1285677 -0.31121123 -0.6191152 0.87947893 4.623144 4.3138785 -1.0002493 0.49524206 2.054478 0.36930984 -0.03757211 -4.553216 -2.569527 -2.094233 2.1419246 2.729738 -1.5987692 2.5072935 -0.45793995 3.9952729 0.5008668 2.7291188 0.9057678 3.2640316 -0.9178442 0.5460506 -3.1445885 1.987692 -0.7686063 1.4756627 2.534719	Raspberry ketone is a ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at position 4 by a hydroxy group. It is found in a variety of fruits including raspberries, blackberries and cranberries, and is used in perfumery and cosmetics. It has a role as a flavouring agent, a fragrance, a metabolite, a hepatoprotective agent, a cosmetic and an androgen antagonist. It is a member of phenols and a methyl ketone.
56927813	-2.194886 3.4182773 -5.5601373 -1.3059956 1.2197237 -10.842704 -8.729169 3.0091355 -5.1192484 6.410099 8.72608 -8.6040945 -0.9820688 6.429885 7.135401 -4.1015906 0.66008943 -0.88538486 -13.641848 4.6525526 -7.8207197 -1.1516745 1.8272673 -4.516903 1.0001607 -3.9030519 -1.2256469 5.1870294 -6.8168974 -5.663345 -5.65458 -0.9615714 0.24017778 4.623667 -2.9703405 5.260403 -0.48227215 3.488512 0.0838805 -0.75795484 -3.441996 1.6260027 1.1551667 0.42465544 -4.725169 -2.116286 10.713674 -7.122426 -6.323991 4.7198377 6.8640447 3.004353 5.5045 4.572998 -1.9855121 2.1642156 -8.56768 -2.7819424 -7.290294 -1.8269737 5.2826447 -0.10801611 -0.6984061 -1.7181151 -4.349251 3.3266125 0.95931566 3.076855 -1.1905191 3.1915243 2.9453225 -1.4056208 -2.154848 1.1182258 -3.274951 -4.422283 -6.224327 6.009131 10.122334 11.4205885 4.4584007 -6.399205 -2.567696 2.9470162 -4.028545 -1.5957038 -1.8599586 1.0604852 7.4729986 0.54974097 0.38777965 -5.800591 -5.8951387 2.13748 0.4224974 3.1886365 6.862157 -4.285375 -6.2758436 3.3349361 -7.7500057 -0.44451267 -7.127196 0.47729766 4.6311073 -0.7599717 -0.14844596 -6.9101295 3.6665246 0.9453527 -11.5631075 -0.22110303 -2.771481 -4.65332 6.3420863 0.059915066 5.168722 1.0022506 -2.8811874 9.020176 4.4069204 -3.5891874 -6.1897163 -7.245176 9.190133 -3.0040712 4.9830136 3.4071336 3.2421544 4.2358794 5.0778384 -2.0709867 -3.4334574 3.3290687 1.2526858 -0.66512823 1.5928997 -10.030467 -0.5994203 4.7348666 -6.201926 -1.2495406 0.21418338 0.6678686 14.25231 -1.3236694 -4.2745004 3.8216212 -4.82275 -1.2912008 11.313577 -9.762334 -5.0645075 -2.9745631 -1.2870445 0.56770617 2.666082 -1.6268313 0.2569693 -2.8819916 0.4386782 -0.74812186 -6.896205 2.3591735 6.8388047 -3.7472749 9.2416115 1.9695821 -4.9732814 -5.436059 4.3827596 0.26423043 7.6697702 -0.30605865 3.519858 -0.43743125 9.297008 2.9531684 -6.2746177 -2.516336 7.065374 6.1141024 -4.5683284 -2.6929092 2.9212089 4.1179886 -6.684879 4.7434387 -0.14846188 -0.20904826 10.145982 1.9877301 2.8938835 0.10525611 -8.157818 -5.3092375 5.3712006 0.7665248 -2.4421914 -3.748713 -2.2126737 -16.426754 5.524518 5.8378386 3.666092 3.4740188 1.0373158 -1.1178524 9.6876 7.0029826 -6.4351215 9.121561 0.5320688 4.7477407 5.1821957 1.4551435 -0.86527264 2.0006623 -3.5202954 -4.248775 -1.4245162 -10.311738 -6.025073 -2.6318183 -5.301566 -2.3932943 9.398527 -1.7661711 4.7833157 -2.975719 3.3653767 12.794152 1.0715659 1.07384 -2.60927 1.2726338 -2.9612534 -0.52214926 -0.3910162 -2.2798474 1.8562341 -8.026855 -3.0765193 1.6720313 -3.449936 -0.97102773 9.227705 -2.93804 -2.8608408 4.0817075 -1.5620518 8.133375 5.865644 -1.8568891 -8.586501 0.5398783 2.0760126 -4.269491 2.3395803 -5.6269827 1.6925199 -4.7882833 -1.9957101 4.2077303 -6.153337 -3.717597 -4.19453 5.410899 -0.6130131 7.8713717 2.222257 -3.1331277 1.7639973 14.376777 11.617129 -5.7179556 4.99087 4.7562456 3.9589536 -2.1892822 -8.929029 -9.691469 -6.998409 8.059299 10.399265 -6.591945 10.846163 -1.8642069 6.110541 0.18306682 6.5021834 -1.818876 7.9979606 -2.6670558 1.7440743 -3.1544166 -0.30419147 4.3317246 5.778969 4.439774	2,2'-disulfonatoazobenzene is the arenesulfonate that is the dianion formed by proton loss from each of the sulfo groups in 2,2'-disulfoazobenzene; major microspecies at pH 7.3. It is a conjugate base of a 2,2'-disulfoazobenzene.
71627270	10.073999 28.174597 6.3950286 -14.197698 6.542296 -30.792307 -9.062498 18.177525 -6.900491 21.539436 29.589527 -22.93672 4.286963 8.021671 7.028154 -12.347602 11.694263 8.973327 -46.539497 15.820152 -20.867994 -19.818235 -17.419659 -30.486334 -21.697172 16.763609 6.3306212 31.939335 -13.776142 -20.645096 0.58224845 -7.9600215 -0.47806585 20.893726 34.498253 17.572306 1.04554 34.74595 -0.8771093 12.222126 -10.870036 -13.4060335 -7.596559 -9.551778 -31.198246 2.599452 5.477275 3.1906037 -6.049945 17.000198 31.384892 7.4751477 21.777079 19.234632 22.777931 -14.476119 0.77629876 -0.21814002 -6.428517 -18.063509 3.6019206 -26.029335 9.637827 33.3754 1.2478733 0.004688747 6.530218 1.7768922 11.545628 -7.78041 5.0789623 3.5835617 -25.25197 13.996547 -1.7293365 6.8389935 -20.955315 20.029308 10.645256 9.162962 -14.901252 -9.184048 2.4843047 23.27514 5.7268176 -3.0947711 11.495588 6.570023 31.18546 -22.243202 -0.7113623 4.9391117 19.49957 0.19731103 -8.431014 -3.1279047 13.919257 -2.1926572 9.833987 11.5323 16.793926 12.265651 -19.237589 -2.8530667 -13.545934 5.9715996 1.9485605 1.637122 14.806216 33.35722 -23.81612 0.9378437 -26.897425 -8.22689 13.213583 -0.56574625 -11.585449 11.838584 21.727514 26.876732 36.5012 0.7911611 -24.169565 -0.004822176 23.002007 -47.029636 40.403206 32.701256 -8.649502 34.2312 27.75435 -11.559379 -23.24029 23.675161 37.749344 -5.597169 14.424464 1.5587891 43.059433 20.245861 -7.1427865 -4.531466 8.418844 23.05197 39.8883 -43.78018 -13.3574095 40.759453 -34.892418 2.978423 17.085224 -2.0110877 -35.140743 7.3128934 -13.843602 10.044814 21.501028 33.261047 44.262974 -15.608562 -28.21244 8.273523 -25.874134 -17.600971 21.990656 -8.048891 33.024906 26.92028 -20.17573 6.7392664 8.006646 21.682472 11.486614 -2.1987364 0.7716354 -3.8992956 41.764633 13.284191 -15.24283 -14.193302 2.6663573 1.1441841 -12.842083 -2.0167854 26.475887 6.250763 -7.347787 -6.2527084 9.427954 9.628335 18.224266 26.861586 3.1095915 -6.9273157 -2.6586907 14.532855 9.265623 4.301317 6.3235536 1.6072948 -11.996727 -8.963684 16.154629 15.766848 8.013779 -7.168348 3.541128 -8.973282 14.077632 9.666406 -1.7290671 6.9737906 11.763441 -11.069753 5.555576 7.5980797 -7.5850143 -0.44816476 22.012764 -7.9395027 -9.329031 5.3807 -16.956661 13.349239 -40.824677 -2.720505 -16.884352 -0.5408426 -6.7770762 7.369218 5.251675 14.593665 -11.120682 -12.912817 1.9042537 2.759964 32.957638 -6.4520836 -14.286734 -10.462768 2.7469008 -3.285747 1.4642661 -8.439455 12.032586 4.9162617 0.25629067 -9.802175 -9.693228 15.74971 26.053623 9.312214 2.8633769 3.317567 2.5033984 0.89813447 16.784372 -26.2499 -18.50166 -11.513412 1.8799479 -17.335098 -8.7601185 -8.851647 11.062927 -2.5781486 16.013937 -5.3479557 20.543821 -10.624402 -9.087122 2.0546696 13.082447 1.5855043 18.01597 24.600069 -7.107141 -13.101799 11.714589 -5.297209 -8.152066 0.30150312 -12.819829 1.4103605 22.349155 1.0316052 2.9241004 -11.71044 18.609505 4.9157343 21.561846 -1.7930443 21.073969 -5.884311 9.215578 -20.489635 4.6850433 8.773633 9.02037 11.391172	(19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA(4-).
56649343	5.280541 9.642568 -2.557684 -4.295065 -6.776811 -9.309575 -10.25043 -0.1509119 4.2803664 10.762171 5.893096 -7.2172456 -2.1434112 17.063217 2.8027372 -2.5752945 11.71742 -2.3238459 -17.881182 7.8834825 -7.589728 -15.347981 -12.163526 -1.7360579 -10.75923 3.6634228 2.4626389 18.571209 -1.0476348 -7.667805 2.5030868 -1.2371225 -0.2800269 8.4969015 14.196934 1.9622266 -0.61839396 6.3399496 -6.941592 -1.9092184 -5.338613 2.0113907 12.191869 -5.046189 -1.8250825 -6.4579005 3.4855263 -1.7082464 -1.4506377 9.030973 9.241678 -5.3962874 8.712454 -0.24191552 3.0976725 6.885754 -0.4619944 4.8871336 -2.0473733 -0.9651552 8.157941 -9.315736 -4.724446 11.671973 -3.5358083 -2.5593114 4.9187174 9.225649 2.4589865 -4.721349 -3.943857 3.397656 -6.98402 -1.2369711 5.0779657 -6.1478047 -4.2824993 14.708249 5.660038 7.3952947 -3.4077075 -3.195379 2.4589858 7.501201 2.8716633 -8.218969 7.624007 -4.3000565 15.930218 -7.6882844 3.7252219 -2.0123572 -1.7356383 -0.2271433 -3.5835497 6.2508373 0.9622003 4.32103 -5.135312 -2.568636 1.1325575 -11.271562 -13.378999 -0.46628526 10.095474 5.4051666 -4.618216 -6.3036857 -5.194508 5.950979 -9.071324 1.8391513 4.824954 -2.810221 12.366967 -6.8934145 -1.9407988 -1.5301688 7.25752 10.140135 5.485132 2.556763 -8.204602 -3.8362718 8.259564 -15.705426 13.123535 5.1503477 -6.5743427 11.119787 5.932283 3.6328502 -11.740812 3.5568042 16.967304 4.2971034 8.258479 5.0008917 11.610077 12.478538 -6.4380374 -0.33384436 -0.55191123 6.0700765 5.678905 -8.2668915 -8.173498 7.24486 -8.31606 -1.1031063 0.5036816 -3.154121 -13.623695 3.8173122 3.3347936 -3.1694317 11.3395815 7.1503916 6.4489236 -6.2369037 -8.640448 3.107424 -7.5150547 -7.298868 -6.8567867 -2.2136123 15.139057 3.6016207 -9.292618 -3.73716 0.11092386 6.5393353 4.5643005 -0.92593825 -4.714197 -3.7801423 3.4746597 10.738661 -1.9622453 4.355904 -3.721891 6.069005 -11.270593 -1.3421003 4.672751 -0.6762525 -3.061056 3.0672321 5.2446957 3.1100574 6.6995764 8.149616 3.0365574 -3.2696903 2.1234968 1.8234773 9.273831 0.29823738 3.683287 5.493136 3.0039144 -3.640381 4.994578 12.55023 4.3684707 5.922404 4.192359 -4.209072 4.756086 6.62891 1.9732108 1.0088634 -4.63788 -8.883983 0.25378743 2.5317729 0.3693006 -1.4355239 -0.2378158 -1.5099435 3.3627539 -11.472111 -4.7530093 4.600345 -2.391254 -9.503463 -2.1132464 1.0224262 1.4617097 3.803661 1.7110542 2.0321364 8.08666 -1.8262812 1.9325805 -0.17111535 6.0693645 1.9313605 -2.8038192 -10.509892 -6.6719375 -4.45935 -9.585446 2.008662 -1.2001119 -3.0916393 -0.91804266 3.0512528 -4.757504 -8.509203 5.6639476 3.091179 -3.9004388 5.0450296 2.2223873 6.273834 7.279343 -5.5068235 -0.9238888 2.244101 -7.928847 -1.0484265 -4.066069 2.8715506 -6.3002295 -3.9245017 2.7678807 -4.015153 3.1736202 -0.067111894 -0.42136043 -1.4403771 -5.946882 6.220118 12.011241 0.8729165 0.9867767 1.0133392 -0.66424096 -4.561486 -11.728503 -3.633689 0.21300316 5.5534143 5.858905 -9.8108225 -15.729547 -0.076009244 13.613522 6.0353174 0.500066 -2.4378433 19.849842 -0.6700296 -4.047019 -16.891636 5.5577908 -4.7473116 1.9285252 8.780704	Withalongolide A is a withanolide that is withaferin A substituted by a hydroxy group at position 19. Isolated from Physalis longifolia, it exhibits antineoplastic activitiy. It has a role as an antineoplastic agent and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide, a 19-hydroxy steroid and an epoxy steroid. It derives from a withaferin A.
5484727	5.0809226 7.9054456 -0.72725487 -7.316073 -2.5236366 -9.92383 -7.7683544 3.288853 -5.5707154 4.465458 6.3344984 -7.6553245 0.7909941 2.9225984 -1.216179 -1.856564 4.772272 1.3909988 -6.4968834 6.7563753 -7.4031687 -1.0308833 -5.895367 -7.854057 -5.0505886 -0.26217186 2.3943334 11.0840225 -4.2777004 -5.7725344 0.5766719 -0.8114122 -1.0854148 6.6459875 6.91841 1.7193681 2.0231261 3.6353052 -0.1698522 4.2056336 -6.5696316 2.1396725 5.7241807 -0.8056765 -7.016005 -3.2676632 4.185106 -1.861688 -2.5965593 4.7893653 8.289063 0.24136774 0.55143535 1.8973649 1.5915473 0.29268563 1.1919137 -0.654178 -4.953302 -0.13301991 0.8173399 -5.7933803 1.6350257 10.632333 -3.4555461 4.2912703 0.4161877 2.1202433 3.1077547 0.850494 -2.2957962 6.154489 -6.4941134 0.8024507 -1.7280883 -3.070092 -6.093412 7.9008594 2.6503322 9.125732 -6.882947 -3.4960701 -0.33057094 8.12863 2.3070478 -8.06928 2.974475 -0.5983655 13.054061 -3.6383266 0.20541601 -2.6114113 -2.8377512 5.505478 -2.3863437 4.3585515 -2.1932008 -1.4253322 -4.9239388 -0.071389966 0.14689516 -3.5534997 -7.510446 -3.0587554 2.7146797 0.8139613 -4.814604 -6.3607907 -4.7970195 8.038545 -3.4010127 -5.0729837 -3.2552137 1.1175328 6.527109 -7.0280495 2.908199 5.5905185 5.228404 6.6469183 1.7769686 1.3015738 -5.8073697 -1.4928442 7.6226654 -11.049322 12.059332 8.80698 0.60871226 3.5540438 9.772262 2.6178548 -11.931211 8.600034 9.706718 1.0663949 0.38520733 0.4272868 8.15594 4.0571504 -2.935374 -1.0033753 1.2223128 5.269284 9.546533 -9.683843 -4.0371013 8.010838 -5.8168006 4.2748284 4.2604103 -2.1313868 -7.950427 1.9059263 -0.40400875 -0.529543 6.276693 4.065243 7.4805036 -5.963155 -11.41966 -1.0047235 -8.128484 -6.1953773 -2.2601488 -7.7231565 16.528679 6.9790454 -6.1481304 -2.1239223 -2.9725113 2.4051297 4.886002 2.7376628 -0.6117017 -4.7330427 7.10191 9.124128 -11.566589 -6.756764 8.37044 0.82837707 -7.4944997 3.1024203 7.0172276 1.2462397 -3.2974615 1.1273043 -0.30845416 5.346165 10.440575 5.20683 2.799764 -5.8114476 -3.8515637 -0.021747932 4.324384 1.7643864 1.6390665 2.3051898 0.36788523 -5.13261 2.9612634 7.625567 1.4916734 1.5878657 5.0172095 2.0663862 4.1484103 8.568438 1.692759 -0.389811 -0.095630206 -0.8236713 4.345701 4.5177197 -5.10348 -4.143196 1.3764915 -0.6160473 3.6527455 -4.5922422 -6.5510206 -1.4874148 -10.101273 -1.1762776 -2.1952436 1.1004732 -4.8338456 3.5998979 1.0584332 2.777773 -1.904663 -1.5819094 2.4009953 4.8355665 3.6007771 1.3145732 -0.8982568 -1.2718651 -0.90957415 -4.0246778 -3.7520502 0.39079598 -2.5356753 -4.479704 1.9670526 0.30639377 -7.7438726 0.19073781 7.5809155 5.6243315 2.7949028 0.053606823 -2.751549 3.394007 6.1008916 -7.145501 0.93878925 -2.7435586 -2.5551467 -1.0725666 -5.858395 -0.29596812 -3.4256682 -1.8860242 -0.51974595 0.18238978 6.923456 2.8163133 -0.9095088 -2.60983 2.3688676 6.1829677 11.932027 -4.2650476 -1.1141564 -1.6644195 -4.1310263 -4.0353627 -8.407663 -5.6700625 -3.866515 4.106044 4.5106425 -3.775764 0.7573041 -4.0154805 5.429283 -0.31689742 7.3573995 -0.89041626 10.12286 -3.9116247 -1.1426964 -10.774031 -0.1747159 -2.533855 1.9856008 6.7529945	Trandolapril is a dicarboxylic acid monoester, a dipeptide, an ethyl ester, a secondary amino compound, a tertiary carboxamide and an organic heterobicyclic compound. It has a role as a prodrug, an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor.
132472363	6.472581 33.269634 1.521441 -54.575905 1.3985708 -60.261562 -20.133453 22.707144 -27.80345 14.025701 29.915695 -45.924507 -4.1645966 -18.079721 -9.598574 -25.699583 10.628994 -1.6897339 -37.980145 25.491543 -39.483845 -22.307308 -30.879631 -42.42142 -14.96437 13.55775 31.379747 34.266464 -23.316603 -38.28478 4.760917 -18.117168 0.16863996 37.278294 21.156134 14.404152 -3.6733646 21.988842 7.6885705 43.22713 -22.792152 -3.4167151 2.7755978 0.008971825 -52.293137 -4.368461 2.0417187 12.155382 -16.87229 37.597137 30.567295 14.851626 2.546026 19.669333 23.122007 -2.0819256 19.582441 6.705524 -12.412272 -11.999108 4.859955 -17.369644 32.429935 16.456911 -34.333057 23.869545 23.526636 16.254993 1.1100287 11.064981 5.2192636 31.649652 -40.327194 2.2120173 -21.512262 -8.334556 -27.992355 5.0962534 14.910706 42.934822 -50.758804 -37.161377 -24.793362 40.681374 35.71168 -27.78629 7.671533 21.988499 43.929764 -3.5019815 -1.6666013 0.17681573 -16.06387 31.66949 -9.401117 9.427527 -1.5105954 -10.192682 -29.82582 11.913798 13.674202 1.0358667 -38.961998 -25.218498 9.897826 -16.213234 -20.02619 -8.631825 -6.3470907 44.225735 -37.073742 -20.53872 -24.94759 17.20163 29.262146 -27.439701 13.382692 27.888475 18.172104 39.39914 16.005098 -3.74174 -29.154942 -3.0414963 30.42661 -47.34713 62.31013 59.39461 0.91810966 23.28478 57.02216 9.397303 -47.363342 51.455334 41.689857 -9.75788 -9.843496 -5.303632 67.37728 7.7810545 -6.6986165 -23.24517 21.360874 39.79515 52.76492 -53.700504 -15.250895 42.253967 -44.00398 3.41836 20.011786 0.75797933 -20.97206 7.911582 -11.0026 -3.6118946 42.212948 22.73511 43.661995 -23.393858 -61.29417 -6.3333597 -32.528954 -38.5401 11.404017 -45.50465 75.55261 23.455292 -31.662643 -1.9837898 -22.569675 22.482983 22.67656 3.7336297 1.158646 -22.262709 54.09307 59.1601 -63.35165 -61.092808 38.25739 -8.442065 -31.044226 22.618692 33.402843 12.637299 -12.793739 6.8936973 17.386871 37.45681 56.322502 34.03272 15.205024 -24.268375 -31.578693 9.628311 21.867266 16.08471 12.736086 -2.860971 -16.23149 -35.624176 11.902663 33.434715 -0.5278212 -9.945327 30.904898 26.637714 21.614054 38.98878 10.510411 4.5777373 4.50409 -10.933617 21.49869 22.735306 -39.971886 -11.033177 14.282155 4.2444363 19.482214 5.8583174 -31.690638 7.6628227 -48.046524 3.3791838 -12.451799 5.81851 -39.711784 29.509865 -5.064887 3.165783 -43.770283 -13.423078 16.78355 27.200611 28.478384 3.1209035 -4.5419664 3.7600193 25.64725 -2.872774 -17.680746 -6.6931305 4.0491242 -26.644466 2.1195498 1.2958256 -28.861895 20.617968 54.20659 23.998018 2.200296 22.191214 -17.38378 12.50528 44.405613 -29.598482 12.928951 -20.489998 3.1713653 -36.221363 -10.840355 2.408611 3.6661625 -0.23239553 11.234938 27.470089 43.707985 -14.065722 -18.05559 4.8496947 16.030066 31.621168 48.36271 -14.856891 -11.176316 -2.3270035 -22.797585 -8.567771 -35.963047 -5.581427 -7.4105415 9.512483 35.64854 -11.963886 4.294427 -0.050931238 23.380167 -16.328672 53.37333 -11.975134 36.964394 -15.570041 -8.715334 -45.569717 13.153442 -5.45182 27.820833 24.394556	Ac-Glu-Arg-Asp-Pro-Tyr-Ser-Pro-Ser-Gln-Asp-Pro-Tyr-Ser-Pro-Ser-Gln-Lys-NH2 is a synthetic 17-mer oligopeptide derived from the Ara h2 protein comprising N-acetyl-L-alpha-glutamyl, L-arginyl, L-asparaginyl, L-prolyl, L-tyrosyl, L-seryl, L-prolyl, L-seryl, L-glutaminyl, L-asparaginyl, L-prolyl, L-tyrosyl, L-seryl, L-prolyl, L-seryl, L-glutaminyl and L-lysinamide residues coupled in sequence.
54729369	1.9206752 1.8191044 1.203543 -3.0362341 -3.4768002 -4.7055244 -0.95757586 1.4707092 -2.0787983 2.4099793 5.631096 -2.1411605 2.2601204 -1.360235 0.5112283 -2.667874 1.1489491 -0.6193473 -3.2665913 2.408338 -2.672938 -3.6944926 -1.4194692 -5.3042207 -3.056504 1.1996717 3.1670885 5.7976885 -2.1496303 -4.204773 -2.7830622 -2.4125695 0.75665116 2.771869 4.2623487 2.0668628 0.82074046 2.179699 1.592335 3.9886658 -1.3926316 0.055266738 0.32993168 -1.0839732 -1.2846842 2.2059333 0.10754809 -1.2560911 -2.1200795 -0.5852251 4.1782117 0.12054007 0.53341955 3.0207398 1.3948226 0.6556929 -0.52799654 0.77620816 -0.12683809 -0.8699575 1.1732746 -0.055769235 -0.41562024 1.8697644 -1.7541472 1.8435359 2.118714 1.0628713 3.243057 -3.0133004 3.2857058 2.3260243 -4.1962953 -1.9307284 -3.4817817 -2.0411541 -4.8982196 1.6223465 1.2569543 2.267018 -2.4005375 -3.3394856 -1.6089299 1.7305803 1.4401299 -1.6384209 -5.005321 1.0190411 0.69854796 0.5769628 -0.11445285 0.24145807 0.8343967 2.1121945 -1.6794307 0.09095116 1.0941002 -2.5332143 -2.5378382 0.12575206 2.5941052 -2.1365266 -2.0743861 -2.136385 -1.6001443 0.6437438 -1.0666623 -1.8126569 0.78262424 1.4062783 -0.37623826 -0.34296602 -3.5635686 -2.1006057 2.1669664 -0.51185054 -0.83505964 2.3964458 1.9010342 2.8281457 3.3684213 -2.294506 1.2086093 -1.9038215 1.2840093 -3.5356867 3.3903518 3.571987 -1.5929754 0.62166476 0.68689835 -1.9902596 -4.4410458 2.0797129 2.009357 1.1368532 0.9205362 -2.0286038 5.7501974 1.5436697 1.1430296 0.9792399 -0.2313913 2.705497 3.241405 -6.1955605 -1.9575453 2.809778 1.0323405 -0.4061538 -1.4305263 -0.117136836 -1.8440362 -0.44234625 1.7686791 -0.17972493 1.4140911 1.4190161 3.080177 -1.4946254 -4.441378 2.1620884 1.4452837 -1.7776572 1.3316916 -3.617066 3.1878169 4.208445 -2.876906 0.8078197 -0.34594893 3.4415963 0.39588684 1.9343425 -0.6066617 -0.34855846 2.9281456 1.8701794 0.49938202 -1.9776006 2.8529148 -1.9477172 -4.36921 0.010758974 0.33877283 -0.5013194 -3.9629304 1.1053946 -0.4703605 1.2715043 3.6898394 3.8939762 1.9454683 0.29648593 -0.89608073 1.937058 5.0657063 -0.5291276 1.1100569 -0.35022214 -2.2857227 0.8411674 1.1115876 3.0746145 -1.3229451 -1.8935671 2.854431 -1.0413557 2.08935 0.37609324 -1.6157106 1.0553119 1.6965219 -1.3608096 4.5547333 -1.753459 -2.0114477 -3.1832848 1.7297078 1.4748615 1.2688562 2.596112 -4.194667 2.2597609 -3.4924355 1.7909651 -0.24916415 1.7631141 -0.9094 0.90518624 0.48911107 2.7986345 -1.5263865 -0.8152182 0.16976874 -2.0134935 0.9055028 -2.376039 -2.806342 -1.0067317 0.90615714 -0.7170993 -1.8777642 -0.64638954 1.0422999 -0.5315251 -0.29833764 1.6641947 -2.1891315 0.09062991 3.0334136 1.0515724 -0.8270888 1.238348 -0.58901715 -0.66540706 3.4261034 -1.8700502 0.30925912 -2.9576483 1.0014497 -2.7079265 -0.80187976 -1.2360524 -1.7210536 1.9579703 2.8094583 0.009689167 2.0917501 -1.9765241 -1.2612001 0.18963106 3.7934752 4.2744203 0.06800154 1.5353273 1.1592948 0.29692557 -1.835563 -0.78925276 -3.7142627 2.6363711 -1.0319599 -0.7025023 0.29424703 0.102282256 0.774327 -0.81079084 0.3884522 1.5466341 4.6282034 0.04807105 0.42207223 -1.212091 -0.66724795 -1.9145417 -0.35134628 0.22109921 3.67023 1.953349	3-hydroxy-cis,cis-muconate(2-) is dicarboxylate anion of 3-hydroxy-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-cis,cis-muconic acid.
3006222	1.255301 6.474414 -0.00051128864 -1.0104935 2.423531 -10.027562 -6.1116815 4.499952 4.3630004 5.2159147 4.0030813 -7.0804176 -2.789738 8.476058 3.8691068 0.15337934 3.2029283 -1.0612334 -13.277315 4.702594 -4.982478 -4.2300696 -7.738426 -3.1246142 -3.6334133 -0.22833674 -2.1114771 5.750981 0.05230263 -5.1739736 1.6444389 0.7085458 2.4607556 2.741648 6.979687 0.2580099 0.46932757 4.582219 1.6849687 -3.1446533 -4.4492497 1.752467 0.73492455 -0.66342425 -3.026773 -0.7584559 2.4950552 1.088947 0.8968278 5.212055 3.974267 -2.818416 4.040192 2.4970279 2.4139793 -1.7972941 -1.7562349 -1.5856009 -3.2887585 -3.6886837 0.25233835 -1.7114376 1.7383767 2.6008744 -3.4343967 -1.678586 -0.24126261 2.0836308 -0.3853274 0.6416416 -0.16663228 1.5042439 -4.4448476 1.1369195 -1.1078224 -0.265388 -5.7989016 6.6619196 2.9907446 2.8489816 -1.3590775 -3.8384888 1.4006997 3.6673884 -0.6395174 -0.034620345 5.914091 0.14744154 5.0967684 -5.2851343 -0.84896505 -3.355602 0.8250042 -0.8957035 -1.7914346 -0.34396124 2.047296 -0.23114705 -1.9399914 -1.9279643 0.16583733 -1.0060887 -6.369557 -0.24341016 5.27655 0.46397215 2.1064048 -1.0886201 0.99658656 4.8543944 -4.4530196 -0.25809973 -0.32650027 -3.2800398 9.494559 -4.0560684 0.26512426 1.8495729 7.2898827 5.0675874 5.8305807 -1.3199644 -10.242548 -0.16146159 6.7698293 -6.3579307 9.676909 4.074728 -2.4412737 5.1063685 1.8728931 2.5376396 -8.015832 6.9265566 11.482981 1.7675328 2.036322 -2.0252614 6.0091696 7.857789 -0.18357515 -1.081896 3.2203288 4.7229414 9.480452 -3.0699098 -3.9361093 9.039816 -9.061762 1.8106431 7.4377265 -0.41623613 -10.202775 0.15658668 -2.3150673 1.4609253 8.605295 5.7533803 6.7382565 -4.7153068 -3.55182 -2.2596931 -8.566882 -3.42478 1.1094644 -5.1953926 13.971273 3.6935906 -2.7429411 -1.6576811 1.624075 -1.6837857 6.8534045 -3.8961017 2.0024114 -1.1434221 3.9689448 0.45735085 1.4852794 2.4406047 -0.1726953 -0.4367769 -1.2074677 -2.6768217 6.1260424 -2.20245 -1.4285318 -2.7724476 -0.5780603 -2.4593182 9.282077 -0.5285563 -1.0802953 -0.47561955 -3.5009334 2.9469225 -1.5384929 -2.9139657 -0.41415733 -0.4951802 3.387011 -3.747122 3.7193444 4.9310184 3.0555806 1.7444015 1.0757838 -5.027325 4.536588 4.3003535 1.4260914 4.214293 -0.63013756 4.9294305 0.15179783 6.119758 2.4115748 3.6437492 -1.0138941 -3.9365191 -0.011185378 -11.153272 -3.0672617 1.0965148 -4.9756427 -4.6805754 -1.0343716 -3.0871227 2.757097 -3.5788398 0.19309242 4.2605166 1.3028474 0.7817667 -1.817412 1.4378955 4.744981 0.4367989 -1.2628021 -3.0529206 0.59111273 -5.295038 -3.832778 0.50116783 2.499204 0.081822366 1.8062254 -2.318216 -1.776106 -1.7882835 4.0321455 3.8507366 2.2607832 -0.31182003 0.70609885 4.26908 0.06819789 -9.054769 -3.2127163 -2.6275725 -3.555357 -2.2687993 -1.113152 3.3643374 -1.7773476 -2.5537333 0.37516826 1.5134784 0.8991145 2.1032255 1.1752717 2.5824642 2.5955389 0.5940306 10.637214 0.8991577 3.456663 -2.3055258 -0.88682145 1.6900228 0.5141005 -4.045941 0.15278044 1.012237 2.3855171 -7.168545 -1.2981256 -3.5593743 2.9702709 -2.1258593 2.130806 -0.9106784 8.032673 -2.4318292 0.72737193 -6.2163773 -0.24315096 1.0517089 0.014842048 1.9106418	2'-deoxytubercidin is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydroxy group at position 2 of the ribose moiety has been replaced by a hydrogen. It is a deoxyribonucleoside and a N-glycosylpyrrolopyrimidine.
25243858	0.39188358 15.23959 4.952118 -7.495467 -0.43807924 -30.330181 2.2324564 9.759185 11.387237 4.0216947 9.60588 -12.013061 -6.4212694 7.8595357 0.14452377 -9.679193 2.0556197 -5.821166 -29.47853 15.9007435 -19.423046 -20.601152 -16.924759 -12.144262 -14.038905 2.5909333 5.7705746 13.340861 -4.512121 -15.832849 -0.88075453 -8.482051 3.424766 15.069657 21.13578 6.3324685 0.36514938 13.928528 -0.5456688 7.8889065 -11.601336 5.1890454 -3.3306518 -5.220551 -15.364693 0.06813443 3.9097853 5.8351574 -3.8441179 15.66341 21.986725 -2.3177757 11.122477 9.400772 20.570925 -5.367517 1.1420364 2.1916068 -10.000554 -4.6669803 4.2857404 -8.193018 8.359525 9.219142 -10.747749 6.3335614 10.631482 5.5691314 6.413888 -6.8190775 3.5485296 11.756777 -20.676296 3.7671132 -7.2956142 -4.2890143 -24.053461 8.9206705 2.107606 10.068582 -14.119946 -15.765161 -6.4024854 5.352032 4.938618 -6.408277 11.08074 12.716395 13.25527 -4.2189565 -4.794401 -0.18632884 0.73761857 8.358033 -9.12403 0.8017678 13.853313 -0.7433068 -1.3394811 -0.9952136 10.796983 3.7906592 -18.604506 -5.6034346 3.376454 -3.1960244 -1.5669719 -4.7971272 1.797858 16.309675 -15.770614 -5.5756993 -6.6804543 0.91652286 18.385939 -5.655492 0.01316607 3.5058959 14.1962385 12.325648 17.445934 -1.6700842 -21.621786 -4.983324 12.362136 -26.611544 30.142296 20.39445 -6.0961814 15.39497 12.426694 4.295834 -22.49732 22.264174 28.646523 3.1203277 8.349703 -2.8618991 28.746323 15.505573 -3.0725484 -5.8463235 3.6217074 13.42733 32.804707 -17.682713 -3.953428 25.351402 -17.292013 0.2858991 12.5901 4.2924438 -23.837418 1.6413183 1.3151202 4.3457656 23.746479 14.645325 23.41407 -9.347297 -23.664646 2.735898 -19.140741 -9.815133 7.970578 -15.795109 35.968273 11.44086 -20.74306 -0.010922268 7.546774 15.623873 11.602033 -3.581242 -2.4473114 -7.8716693 26.133121 18.540071 -2.872878 -9.484882 -0.96024156 1.7823559 -12.919687 3.1209767 7.1191764 -3.5733662 -2.3703227 -2.621304 5.613454 1.6325018 17.105843 13.823418 6.0428634 -0.562394 -7.23666 6.2317677 7.5642104 0.62727576 -2.9183822 -0.7790067 -10.618731 -8.706255 9.649825 21.47748 6.67703 2.481723 5.51088 0.8985237 8.980585 14.100793 3.1021836 -4.4643 -7.3152294 0.106758356 -2.5878682 9.6975975 -8.111414 2.0595822 10.746741 -2.3973417 -3.2991023 -4.452887 -9.713373 8.675142 -14.227153 -10.784567 -8.703038 1.9546199 -3.2700322 3.9364467 0.26657018 9.131994 -5.635691 -1.750787 0.45421308 -0.4945001 17.12337 -3.4923468 -11.359162 -3.8251154 6.0174494 -2.056771 -4.461275 -7.8736644 13.168455 -3.342226 2.2902138 -4.361197 -6.3562865 -0.89396375 13.65297 8.345079 -1.0812753 6.7887616 0.09976418 10.58679 5.8319583 -17.872257 -3.2074955 1.6433153 -1.7014015 -8.893076 -0.2820544 -1.2506914 3.5004954 -2.8456051 5.3773413 7.3726883 12.691132 -7.34384 1.0873749 2.6576922 10.281234 3.4894063 23.797012 11.312115 2.7951267 -9.394452 0.74401975 5.6616917 -2.7311423 -6.337285 -6.2962255 2.9033546 15.946466 -9.774018 -3.884206 -7.0735197 12.197205 -0.7631707 16.57094 -4.9026837 22.889019 -11.120937 2.5134463 -19.30674 -8.193195 -0.57144785 11.56248 8.610836	UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate(4-) is a UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-) in which the muramoyl fragment has alpha-configuration at its anomeric centre; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-glutamic acid.
135412779	1.1784961 7.949623 -3.4611394 -3.8507779 0.51628053 -6.3760166 -3.6586194 6.2042575 -1.6273339 4.3609586 6.7922263 -10.242619 1.7262001 6.9489665 1.027738 -2.8115103 3.2954473 0.5338403 -14.325823 5.548672 -5.9848075 -5.3925705 -4.453271 -7.0366836 -5.329902 1.5879378 0.2715096 7.685649 -5.9271383 -4.67914 -0.31180108 0.763735 4.029126 5.309145 5.572161 4.9715405 0.050293855 6.1809173 0.06947856 2.0486157 -3.458696 0.1973831 -2.8324313 -3.3196979 -7.83224 -0.0302123 4.3180137 -2.5726664 -1.5229638 2.6944566 6.1049676 -0.27166563 2.7892551 5.109881 4.528128 -1.6262566 -2.608496 -2.6641238 -4.0453024 -4.832355 -1.0575491 -6.411813 4.254732 8.412371 -1.9984338 2.8428729 0.73890257 2.2317588 1.3216381 2.416743 2.3975735 2.8809266 -7.645665 1.2420143 -2.5245059 0.008930579 -6.2316785 5.6961007 4.446313 6.8250785 -3.6683862 -4.4786334 -0.19342104 3.2512105 -1.022717 -1.4868319 3.14936 2.3540018 9.712007 -3.5795574 -3.378786 -0.4213574 2.156042 0.054606605 -1.5397173 1.7856851 4.269306 -2.060207 -0.78265786 2.6040082 4.7018385 0.3961354 -7.500749 -3.7294943 -0.2405413 -1.4209832 2.2090976 -0.34552282 2.3022144 3.6201272 -5.342176 0.14554921 -5.605388 -2.1056023 3.877329 -3.201784 1.3935868 0.55400485 3.9229019 7.201959 5.4939384 0.4365821 -10.280877 -0.96491027 4.2682214 -6.8081493 9.409087 7.5976562 -0.723946 3.9217792 8.042331 0.51756835 -6.7293415 4.496729 9.800831 -0.78902376 2.6024098 -1.2768983 11.88512 4.3134985 -2.5335617 -0.054212272 -0.29827198 6.209677 11.134798 -11.851732 -4.124225 8.67334 -9.821523 2.104231 7.008668 -1.2358072 -11.747312 1.0076306 -2.3461964 3.701996 8.331701 8.493813 7.1783457 -4.370512 -6.3812623 2.180327 -6.4831715 -4.081389 5.0499086 -6.0573497 12.09776 4.2170687 -2.1542325 -0.7515799 0.45902783 3.7214327 5.9561763 -2.3912501 -0.9771024 -2.3555284 11.030492 3.1178186 -3.1886787 -4.995571 3.4763138 -2.3784537 -5.4194517 -3.2610238 7.821058 1.5030432 -2.090255 -0.61678755 2.613894 1.9939654 8.482343 6.912205 2.1286068 -3.490108 -3.8392272 2.6208313 0.6767285 -1.7298667 -0.26966998 -2.6738238 -4.589226 -5.7357926 4.37075 4.2510085 1.2846707 0.5795363 1.3341106 -0.9761738 7.9246235 4.952363 0.14730188 4.6161637 2.348847 0.033709884 2.0320208 1.4140086 -2.80378 4.414219 6.3895683 -1.6217198 -3.1161435 -3.381794 -4.9553213 3.769317 -10.743826 -0.9521338 0.40845707 -2.6758223 -3.2016048 -0.7782462 -0.33532846 6.0910144 -2.966424 -2.680808 -1.1296039 0.8913076 3.3067663 -1.6761466 0.18391678 -1.2208 1.0169448 -4.4471254 -1.1896167 -1.6174018 4.4884753 -1.3584867 1.1616799 -1.4201435 -0.3703465 2.9178877 3.32849 2.732995 1.4316361 1.6450455 -2.5901167 0.5514582 3.8951628 -9.542469 -0.8860564 -2.2275054 -0.25808865 -6.353051 -3.0461516 0.027377438 0.3524128 -0.292722 2.7075148 0.41562063 1.495444 -0.76707053 -1.8523326 1.7214081 4.2085023 2.0291889 7.302982 1.4372892 0.3601426 -1.7330091 1.401322 -1.000702 -4.4002843 -4.823629 -4.953627 1.3965673 6.819597 -5.4367585 3.355029 0.04251258 3.6347547 -0.15246335 5.172877 -1.9351354 5.056864 -2.7621708 1.4934201 -4.7527485 0.20139173 3.8344789 3.4537253 4.1144266	N(6)-(pyridoxal phosphate)-L-lysine is an L-lysine derivative that is the aldimine obtained via formal condensation of the side-chain amino group of L-lysine with the carbonyl group of pyridoxal phosphate. It is a L-lysine derivative, an organic phosphate, an aldimine, a member of methylpyridines and a monohydroxypyridine. It derives from a pyridoxal.
439235	-0.7465933 2.1297398 -1.3890512 -0.65529877 -1.3074026 -2.995506 -0.094435416 1.9189494 -2.2823327 1.6518278 2.4370918 -3.2411442 0.40422112 0.3769436 -0.77678466 -1.0743624 0.3021874 0.3000504 -4.9315476 1.9063774 -2.2175224 -2.519768 -1.3043866 -1.8206704 -1.6982152 1.211567 0.6205694 1.5603536 -1.3205721 -2.4392602 -0.3932287 -1.235949 0.62350947 2.166808 2.6011438 2.7930722 -0.3126199 1.7648169 0.5625375 2.7800975 -0.67512673 -0.5600642 -0.6532345 -0.2637628 -2.9846585 1.4155748 0.33938712 0.38577422 -1.6347859 1.5089266 1.9029125 0.8309569 0.47201192 0.8051777 1.2351892 0.41631383 -0.72709894 -0.1608591 -0.19616418 -1.1634133 -0.74289906 -1.8452706 1.8617035 2.886291 -2.4903708 1.9099594 1.7267756 1.5761821 0.61675924 -0.77678525 1.5565789 1.8636277 -2.0112343 -0.019518688 -1.0123035 0.09832923 -1.3235803 1.0246849 0.20841067 2.4914632 -2.5232768 -1.5331414 0.46579057 1.9871402 1.1314044 -1.5517079 -0.4234785 0.83019626 1.2731645 -0.26322484 -0.20711446 0.7404971 0.26343313 1.2817664 -0.9255124 0.85357165 0.317114 -0.9563856 -1.1387044 -0.3538462 1.6815056 0.43523932 -1.4783596 -1.5189912 -1.0765967 -0.81310797 -0.5560253 0.6411564 -0.000992883 0.03668474 -1.4416368 -1.7178855 -2.947399 -0.6282492 -0.20744818 -0.1490698 0.77101785 1.9230282 1.1480892 2.417551 0.5741354 0.5316231 -1.6825593 -0.63076514 0.7012865 -2.138021 3.1600215 2.9488537 -1.3047405 -0.21625827 3.1943223 0.47428074 -1.8157822 1.0703518 2.276871 -0.5700747 -0.053194374 -0.03418268 4.4708815 0.25052434 -0.074762955 0.13542408 0.5515885 2.3907588 3.4782164 -3.0381207 -1.4797459 2.4523902 -1.7557402 0.21505517 1.1317619 -0.8138912 -3.1905165 0.3082365 0.5080344 1.1528062 2.5937815 1.4763529 2.1213913 -0.76687485 -2.557499 1.6976174 -0.017866451 -1.7637808 0.80792874 -2.01529 2.9732506 1.8539772 -0.83693945 -0.25227445 -0.6105411 2.146803 0.71390676 -0.2087771 -0.47246665 -0.28934515 4.727896 1.5127932 -2.032622 -3.164368 1.6234504 -1.2641132 -3.105625 -0.068155885 2.4350348 1.1323432 -1.4325858 -0.88953507 1.6763402 0.54558015 2.537056 2.619786 1.9430387 -1.9160472 -0.6267296 1.6410258 1.1886305 0.98385996 0.80238587 -0.77832097 -2.4621248 -0.7228004 0.8644705 0.23689981 0.8071713 0.1633806 1.2895819 -0.039403915 2.0948691 0.5934626 0.74552196 1.0668051 0.97165227 -0.829911 1.4388835 -0.5285298 -0.8395686 -0.53647506 2.1751614 -0.55506766 -1.3385773 1.9116303 -1.7984592 1.8623822 -3.4471357 0.8454776 -2.5503905 0.3236752 -2.591045 1.8504381 0.16296771 1.6464205 -1.4440738 -1.0276415 0.84427476 0.16331875 1.4299663 -1.3693279 -0.92248726 -1.6663454 -0.47171375 -0.09995456 0.25860927 -0.4693188 0.08393803 -1.0806082 -1.4308273 -0.2970246 -1.5550278 1.2407196 2.4277349 1.2652639 -0.43245095 1.9142919 -0.49574557 -0.40465915 2.5944004 -2.2177234 0.2219334 0.6250764 0.11902021 -2.2810018 -0.46585825 -1.436399 0.18837659 0.59928817 3.5289855 0.18677759 2.3263946 -0.8147483 -1.8794585 0.08636056 0.5292359 1.1903064 1.7468554 0.655121 -0.17967802 -0.15191533 0.2007862 -1.3991534 -3.2104828 -0.31581157 -0.5888474 0.7805426 2.7653778 -1.0078633 0.43441308 0.29206023 2.2694702 0.9183441 2.858636 -1.4929174 1.7204106 -1.2983413 -1.0019746 -1.1085582 -0.04051898 0.47888368 1.8203188 0.8070596	L-aspartic 4-semialdehyde is an aldehydic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-aspartate 4-semialdehyde. It is a tautomer of a L-aspartic acid 4-semialdehyde betaine.
2723970	0.50188756 0.2112319 -1.4111646 2.964516 -5.195199 -0.10996765 1.9755856 -1.1576161 -1.684619 7.0794473 1.8133256 -1.5462197 4.064127 -0.18972978 0.94112194 -0.8783988 2.9125 -1.9971049 -4.6858068 2.5312536 -2.7070184 -0.8584232 -1.2508945 -1.9632475 -5.438973 1.7550781 -1.4483268 4.0860333 -0.32187688 -5.0350676 -3.8956378 1.8811868 0.07750809 6.0678716 2.6684103 -0.91379344 1.3516555 2.497762 2.2558825 2.6436038 -1.6088395 -1.4594703 2.2760007 -0.43433872 -2.450198 -0.11919388 2.6749496 -4.4122653 -5.568921 -3.0530624 6.5576468 -0.014908489 2.4944158 1.3725619 4.3212986 6.827632 -1.4838431 1.2396327 0.6567899 -2.3428738 2.4936337 -3.4981074 1.0528582 6.980587 -0.957636 2.2308347 1.6092956 -0.9473232 1.3210607 0.64158773 1.0001116 2.7698689 -6.3549256 0.8969329 -2.8051648 0.12929022 0.24884342 -0.15961587 3.1324682 0.18216187 -0.4858327 0.05758181 1.7024195 3.6157522 0.26482293 -1.7719979 2.8909042 3.0064049 4.0828605 0.9272342 -0.54642034 -3.2962177 0.18188933 1.6334386 -3.469728 1.002061 5.041595 -3.0816927 0.6127732 2.8217096 5.607637 0.6318181 0.02472525 0.78036857 -1.6138297 0.1479378 -0.010999069 3.3545446 0.09444873 6.6436477 -2.1992106 2.5486274 -3.59602 -3.2870886 -2.8048105 4.1846256 -2.001024 0.28680095 1.1768051 0.6709391 -1.0410949 -2.784239 -1.9674228 -2.0851622 -1.3040725 -2.1157584 3.3971856 2.964777 0.6775049 5.567523 2.022728 -4.461714 -4.6188006 1.89912 2.0506744 -0.6511808 1.0212487 -0.13383132 2.511389 -3.5470998 -1.9962659 4.090733 3.3502164 1.496574 3.3504822 -4.7103276 -3.2508502 3.562751 -1.3261093 -0.54246134 -2.2679238 -5.383744 0.5247365 3.420803 1.1618077 2.1887429 0.39093432 2.9740248 -0.31620687 1.8135625 1.711271 0.63679516 -3.750532 2.778054 -4.1427913 -1.3245345 6.3183365 4.442326 -1.3287247 -1.274169 0.8218492 0.92670095 1.7242516 1.6783909 3.3522651 -3.733514 6.0265975 0.67752683 -2.1408691 0.9617219 0.063734174 1.7442732 0.30894107 -1.5050071 0.40317804 1.7669226 -6.2525682 2.4869237 1.868107 -1.353235 5.0868454 2.1483288 2.5841682 -2.4306045 4.195625 2.2398503 4.371744 -0.7716161 2.0717854 0.79565614 -1.3702452 0.4670253 3.434535 1.0811558 0.94370854 -3.7770302 0.8169418 -1.9392539 1.2109839 0.92143065 1.5707295 3.9499981 3.6601524 2.1998718 6.1161337 4.1029763 -4.2402964 4.5302997 3.5193248 3.7652762 1.8755639 -4.512623 -0.2582862 -0.2634279 -5.7089376 -3.7810037 -1.2396572 -0.6089516 2.1204283 2.4795356 5.089679 6.860597 0.44397402 -0.6104237 1.8451183 4.3212323 -2.006722 -0.038268298 -1.7908142 -3.0911086 1.4301887 0.49626523 0.35891694 1.4122801 -4.548931 -1.8244402 1.1926728 -1.8471273 -4.9212413 -1.2363973 0.91321474 2.4356956 5.1097746 5.258687 -1.5506616 2.4579 -0.03185089 -1.7330368 0.42177117 0.98592985 -0.17423522 2.001373 -2.6251125 -3.646853 1.2028258 -3.0173147 3.4466963 -0.5925262 3.2680056 -1.5887442 -3.0453775 1.3044341 0.6520834 2.3778625 4.397088 -4.1357737 -2.694876 3.3063974 -1.2710189 -2.9330628 -3.6734374 -1.9793375 -6.0884566 -1.2310475 2.294367 -0.8418079 -1.6672903 -0.2769053 -0.87023604 4.4469705 5.1332455 -1.201805 2.276314 -1.5934137 0.43091267 -2.5607598 0.4932697 7.449459 6.736308 -1.4150444	Glycine-d5 is a deuterated compound that is is an isotopologue of glycine in which all five hydrogen atoms have been replaced by deuterium. It is a deuterated compound and a glycine.
6184	0.46590525 1.4327905 0.09102744 -0.903325 0.0054531135 -0.829009 -1.0704257 1.6692657 -2.5794692 2.2714868 2.6916533 -2.251094 1.09206 0.34560955 -0.27221927 -1.436526 1.0445294 1.4190017 -3.3136237 -0.26207066 -1.229311 -1.0863082 0.08461267 -2.6266806 -1.0411768 1.2225349 0.21168774 3.0460908 -1.3910167 -2.1439037 -0.05518149 -1.547893 -0.5539867 2.0471354 2.9930785 2.512049 -0.5345252 3.0738556 -0.35497457 1.8357958 -0.087066576 -2.7512078 -0.0071452893 -0.7742666 -2.5235832 1.2462134 0.44694996 0.2003077 -0.097688526 1.4613796 1.8718348 0.74225897 2.0898867 1.1640997 0.52126414 -1.3788106 -0.2718798 -1.0228243 -0.23351423 -0.86022 -0.39078858 -2.3520474 0.46109146 3.594149 1.032434 0.8254015 0.052096613 -0.348907 1.6614664 -1.6001185 0.4005026 -0.37769994 -1.5659285 1.188869 -0.3795185 0.48095617 -0.35485998 1.7020732 0.65594137 0.5578757 -1.7803674 -0.45476967 0.57569766 2.2965536 -0.00030089915 -0.26631215 0.5582682 -0.09640573 2.5597608 -1.7213609 0.6903613 2.356049 1.7448063 -0.38690042 -0.16474146 -0.22706525 0.36724555 -0.16371606 1.9206296 0.66575605 1.1225557 0.9739713 -1.4014007 -0.16193828 -2.193037 1.5185769 0.4379366 0.21958576 0.95769083 1.813126 -2.0369227 0.38080677 -3.05949 -1.0228906 -0.39612848 0.106907204 -0.32460997 1.7061014 1.5630221 2.512146 3.021725 1.1194245 -0.37323123 -0.56563556 1.0014967 -4.310812 2.3121443 2.5528417 -0.16433316 1.6785954 3.2443976 -1.4722698 -1.7719408 1.266253 1.4879701 -0.69266796 1.349957 0.44806495 3.704849 1.2001468 -1.4721726 0.28498015 -0.21232344 1.5644678 2.2314978 -3.3637896 -1.1498313 2.584002 -2.473553 0.14826566 0.2522449 -0.16201523 -2.9704616 0.5574217 -0.62217546 0.27594715 1.373054 1.8026326 3.9054842 -0.7628449 -3.1577754 1.7984705 -1.1759323 -1.8970029 2.2719855 -0.043914504 0.823756 2.6810176 -1.7944503 1.2960579 1.2365736 3.1647391 -0.4857767 0.6114547 -0.9330655 -0.06582402 3.298049 1.1169754 -2.513953 -3.1657948 0.33852702 0.37615073 -1.2270025 0.4373902 2.0620236 0.5674689 -0.91595185 0.01298961 1.1002531 1.2939925 0.34515044 3.6018472 -0.05449526 -0.07899676 0.121245995 0.79178673 0.991413 1.5097425 1.3731439 0.8662391 -1.5696691 -0.4920005 1.0176606 0.82692534 0.2364352 -0.63639206 0.14782594 0.34213006 0.49751142 0.3870371 -1.4701128 0.4843026 1.9372306 -2.9164557 0.40630138 -1.3921314 -0.61262107 -1.0272045 1.7274874 -1.3534995 -1.4218391 2.301078 -1.5946752 1.6913908 -3.905246 1.2328026 -1.5184711 -0.38377547 -1.8649881 1.0856276 0.00485985 0.029777244 -0.76051086 -1.0801204 0.55200535 0.19148189 2.4247046 -1.1973703 -1.2240709 -0.62894464 -1.0952834 -0.26748294 1.3287705 -0.49921978 0.40018365 0.9518736 0.29015788 0.11287074 -1.42389 2.5254574 1.6512513 -0.24359688 0.051163115 1.1140758 0.93666744 -1.5093777 2.1014605 -1.5763321 -1.4211006 -0.7822344 0.743088 -1.3542627 -1.3495121 -1.9097742 0.8862745 0.73618186 1.170871 -1.4810724 2.5886447 0.036979973 -1.162471 -1.7141609 -0.019393772 0.46058744 -0.20081834 2.2436087 -0.23388919 -0.15258406 2.360521 -1.2075691 -2.480684 0.13176163 -1.3641063 0.013187353 2.6234868 0.9848855 0.58541465 -1.0124903 2.1349244 2.4412162 1.7555506 0.57266843 1.7260743 -0.4533337 0.45092887 -1.1141253 0.7497792 0.26504585 0.65097165 0.9868747	Hexanal is a saturated fatty aldehyde that is hexane in which one of the terminal methyl group has been mono-oxygenated to form the corresponding aldehyde. It has a role as a human urinary metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It derives from a hydride of a hexane.
23659586	0.52275527 3.95936 -0.017315537 -4.1946697 -0.6853115 -7.5624347 -4.197192 1.0774776 -2.2416265 2.6796985 8.515771 -5.443366 3.6357853 4.0944242 3.5222466 -0.7255076 4.244447 0.92829835 -8.681394 4.7722883 -2.0550642 -3.7267563 1.106844 -5.717183 -1.386202 -1.6906707 2.1475325 8.146037 -3.3088558 -3.2318337 -0.7653183 -2.0013537 0.90976936 3.323616 3.1193652 3.335618 1.0070769 3.5155623 1.4660922 1.3693746 -1.4436601 2.5351026 -0.16880126 -4.646805 0.13182679 -1.7273936 3.3860042 -1.7346278 0.03382553 4.334977 5.5246973 0.8024583 0.47017932 2.6046286 -0.074568495 0.5518415 -3.4923265 -1.2198858 -1.1717293 -1.0840404 -2.4419312 -1.3174912 -1.1491449 3.088809 -1.5380645 0.8314539 1.2110746 0.63407356 2.2056065 1.1872377 2.9255474 0.9111358 -3.1878746 1.4241302 -2.8190672 -3.3737786 -7.6329684 7.280216 4.55722 6.631612 -0.78097564 -3.4018667 -1.4693248 1.1748598 1.5036036 -1.8007755 -3.0214682 -0.7276755 7.281063 -2.7801101 -0.806693 -2.827154 1.6539952 2.6864414 0.8352512 0.400126 2.819242 -1.3086462 -3.2551346 -0.07739635 2.2586741 -4.0156307 -4.7580867 -2.4466362 -0.13158843 1.4475286 -0.77676904 -5.5409822 1.3149912 1.2027799 -2.0423584 -2.5398824 -4.8547583 -1.4049374 4.3142257 -1.4192979 0.4115932 1.8844181 0.8684159 3.8543026 3.979773 -1.4282484 -2.2398832 -2.2784765 5.1075916 -7.246776 4.8517966 4.692581 -1.5653578 2.906062 2.5277433 -0.5383075 -6.284579 1.8913295 5.823727 3.839527 -1.041612 -1.7796061 5.5930805 5.3672724 -1.8295627 0.39957556 -2.0047405 1.6012123 7.555282 -9.105014 -2.6040695 2.5852137 -3.4905798 1.1731666 3.965332 -1.0622276 -7.5183306 2.2559783 -0.9825947 2.3819754 3.268097 2.6505778 3.8962789 -4.9914107 -5.5231514 1.0213671 -0.21367347 -3.1350412 5.1511536 -1.9867152 8.671718 5.612463 -4.2910075 -1.2204455 1.2020454 4.7434177 3.1010356 1.4454237 0.5652272 -0.88710666 5.503263 2.047382 -3.985297 0.097527996 4.135962 -2.0475936 -7.095932 -1.6127342 2.4937375 -1.0805366 -5.235598 1.6835915 -1.4266033 1.5049237 4.2408032 2.0371537 2.8421957 -0.8408555 -2.071706 0.5399006 6.9992957 -0.33753362 0.37101853 0.061102495 -1.3020992 -3.5916708 2.0280986 3.2827687 -0.5508602 -1.0874834 0.8169302 -0.40801483 4.1269727 2.2147884 -1.6571178 2.7609804 2.0475602 -2.8777516 3.1125484 0.4684659 -2.318037 -0.2858319 2.053556 -1.0097196 1.6345277 -0.2796035 -5.97021 1.3465168 -5.757049 1.2637079 2.0109632 1.3876493 -0.7954969 -1.6229595 4.522399 6.5552654 -0.26261744 -3.3934574 -2.3529396 0.36302266 0.007632561 -0.95173097 -3.2978132 -2.9299953 0.30270386 -0.9695537 -1.1244825 -0.4787978 0.83182985 -0.91809905 -0.30213776 0.3757436 -1.9677196 1.8335215 2.0836747 3.73808 0.07412031 -0.94397223 -1.5360277 -1.0841875 1.8501737 -3.656737 0.23984528 -3.1478398 0.51700675 -5.218832 -3.7539575 -0.2664129 -2.8350003 0.908149 0.9987286 0.76203686 0.9500897 0.44902945 0.50205594 -2.3857715 1.6850375 6.2923436 3.9852967 0.54521376 1.0701777 2.3931768 2.3966591 0.32253042 -7.349977 -1.4946814 -3.8040154 3.5377624 3.6909988 -1.6060114 4.284997 -1.5451019 3.9454694 1.676228 2.7226832 0.77401346 4.667166 -1.017409 1.4419125 -3.810089 1.7814701 -1.4156034 2.8989499 4.3480434	Caffeoylglycolic acid methyl ester is a cinnamate ester obtained by the condensation of trans-caffeic acid with methyl hydroxyacetate. It is isolated from the leaves of Parthenocissus tricuspidata and exhibits antioxidant activity. It has a role as a radical scavenger and a plant metabolite. It is a cinnamate ester, a member of catechols and a methyl ester. It derives from a trans-caffeic acid and a glycolic acid.
11095820	-0.40747148 2.0720296 -1.8859618 -2.3206992 -2.2347472 -2.3170378 -1.0786053 2.8499484 -0.28447065 1.5323946 4.4317737 -4.6979413 2.2683153 7.3339067 3.262528 -1.7000906 5.810474 -0.31876448 -8.000988 1.531463 -1.9013495 -5.1045637 0.077334955 -4.283824 -0.24434185 -0.9472178 1.6798218 7.3803606 -2.7572663 -2.0024018 -0.61880416 -1.6413968 2.9925723 2.8838077 2.1667287 5.098977 0.86664903 2.4871652 0.0940887 1.266582 -0.3627571 -0.7521535 0.36195943 -5.156916 -0.7254337 0.59321976 4.742666 -1.9634037 1.4078158 4.25436 3.5712833 -0.6803236 3.076715 4.0406785 0.5602567 1.6380997 -3.4132304 -3.0916429 -1.3213596 -0.8986677 -0.97008276 -2.133883 -0.41830876 2.01148 -2.641283 0.5676925 1.276393 2.5775912 0.26893204 1.1892678 3.1521103 0.5175922 -2.6199443 -0.64704186 -1.7046913 -1.9879576 -4.289311 4.926454 5.718103 5.1941996 -0.9274273 -3.4258308 -0.029102286 0.8953873 0.98114103 -1.3852346 -0.9199389 -1.1688912 4.542411 -2.032667 -2.1364536 -0.5235833 1.1658089 0.6993632 -0.20005926 1.8995956 1.9873396 0.8941064 -3.12929 -0.5524588 1.5651432 -5.799416 -5.8014154 -2.714355 0.6237076 -0.03433962 -0.4428517 -2.115277 2.6457229 -1.9924021 -2.8119833 -0.43387806 -3.3969004 -1.3933995 1.8404415 -2.2837214 1.5578182 0.1284338 1.0404266 5.2899895 2.6342146 0.56032497 -1.9325335 -1.9411421 3.2262793 -5.1903462 4.545184 1.9525934 -1.8055987 1.7929671 3.4038136 0.5389242 -6.118117 0.47372216 5.332723 2.252098 -0.986487 -1.2709775 6.184548 5.5475807 -2.6146643 -1.330307 -3.2998989 3.997502 4.9269304 -6.5564756 -1.4288809 1.3543649 -4.4369106 0.122711 3.423777 -1.6250688 -10.383013 1.4381433 -0.9901942 0.9158372 4.2249455 2.1116736 1.7197711 -3.9707093 -4.466239 2.221392 -0.5861921 -3.7620943 3.671727 -1.9369228 4.731231 4.2534795 -1.3636407 -1.5577126 -0.93629575 3.3837028 3.792053 -0.77332455 -0.45645696 -0.8738612 3.6274266 2.5494275 -1.6586162 -0.26852223 3.6005714 -1.9114722 -5.1551504 -1.9436321 2.238692 -2.0408928 -4.6804585 2.0259514 0.31020656 1.2934883 3.9514694 2.6716955 1.5917305 -0.25279483 -2.7311542 0.15037613 1.1686176 -2.1997364 -0.18118311 -0.5240581 -1.1715896 -4.1543097 1.9785078 2.0128396 -1.5531111 0.20336252 0.43448707 -1.0922476 4.2654424 1.8444442 -0.7656311 3.705948 1.2110652 -1.5972266 1.6392096 -1.6553575 -0.001956746 1.1777408 1.7347624 -1.8970437 0.01135309 -0.078074664 -4.247588 1.6861489 -4.1672244 0.42151192 3.3699098 -1.4188364 -0.23361982 -2.6516745 2.518975 4.040882 0.1381625 -2.268255 -0.35186794 -0.09324192 -0.57041955 -1.2223768 0.07406989 -1.3276947 0.5480536 -1.942077 -1.4604046 -0.9663006 1.4351923 -0.38061652 0.6380694 1.3392159 -1.3040363 1.8522676 1.1401168 2.9408443 1.4002012 0.062455043 -2.066221 -2.1018748 2.894504 -3.34535 1.02752 -3.291597 0.39350075 -5.4242487 -2.2799475 0.68834144 -4.4674835 1.9361206 1.6475663 1.0039704 0.7915186 1.9995487 0.86905175 -0.70759755 1.8527578 6.45187 3.1919675 -1.919864 2.071344 3.5625796 0.913667 -1.1451873 -7.7649026 -1.31902 -4.3640213 2.7236893 3.8310752 -3.7382126 1.9361364 0.4614991 4.646685 0.45975113 2.521594 0.79854155 3.8642628 -1.1916455 0.09761335 -2.9752858 1.796692 0.24795076 1.4009501 1.592076	2,4-dihydroxy-3-methyl-6-(2-oxopropyl)benzaldehyde is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3 and 6 have been replaced by a methyl and 2-oxopropyl groups, respectively. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a dihydroxybenzaldehyde, a polyketide and a methyl ketone.
21134384	0.6392289 5.91281 -1.2863998 -0.5616932 1.772743 -6.479408 -2.504775 4.8662977 5.360528 1.6981317 1.4567778 -5.3774137 -2.2356393 8.459168 -0.594067 -0.68573654 3.6876523 0.09206006 -14.386686 5.7123485 -4.216112 -6.7093434 -6.3901563 -5.636699 -4.0347652 0.12995383 -0.5316364 7.343396 -1.955575 -4.6435356 0.5506134 -0.7910629 3.4022052 4.6578007 7.3203826 1.6149969 -0.42388323 5.8020706 -2.74595 -1.2596645 -2.6640708 0.7262594 1.3531525 -1.3838247 -5.0095143 -0.19022033 1.0259354 2.5581787 0.86467123 4.6107492 4.0686502 -3.0482862 3.7576554 2.6653526 2.392982 -3.4977138 -0.64572287 -2.5390265 -3.6272395 -3.002849 -1.360012 -0.61437035 3.1224272 4.8152947 -2.531016 0.13394243 0.566288 3.413611 1.0791453 -0.51294816 0.99519277 2.9128945 -4.4145966 1.6257044 -1.7284389 -1.6710213 -6.001314 7.509162 4.136844 3.9563754 -4.174614 -5.4305754 1.8708582 3.042086 -0.8901662 -1.5885963 5.750365 3.1265225 8.576266 -4.5756426 -1.8490865 0.8980277 0.6382005 1.126212 -3.311092 -0.26136056 2.0908558 -0.77238613 -0.25038943 0.2032237 0.84065926 0.32197475 -7.7228866 -2.0423667 5.521601 0.49168485 2.9403598 -1.7823718 -0.27281976 6.5798244 -4.969806 -0.8247798 -1.0870297 -1.1536466 7.1281204 -4.4589515 0.09883926 0.16866376 4.929228 6.25942 6.101997 -0.18451446 -10.603663 -2.32504 4.8234506 -9.733721 9.959965 4.454614 -0.87192667 6.4999027 6.098106 -0.40283138 -8.095742 9.32955 12.3188095 2.3243186 4.308055 1.0070331 8.710589 9.234209 -1.268346 -0.5493352 1.9398136 4.3029976 11.33124 -4.4422064 -4.5963745 11.221345 -9.008938 1.2157277 6.736808 2.5625072 -9.826287 -0.5493857 -2.867368 2.9180908 10.973934 6.450089 7.537014 -4.235156 -7.666094 -1.484576 -10.994424 -3.19643 2.480103 -5.2787347 13.566684 4.224708 -5.4826164 -0.78020585 3.1211493 1.800607 6.107599 -4.2255397 0.565762 -2.811852 8.404927 4.534098 -0.81980926 1.1224265 -0.7701049 0.19323581 -2.8735445 -1.4235175 5.1650968 -2.286504 0.12194104 -1.190327 1.3495021 -1.3255582 6.7502337 3.3606498 -0.34168965 -0.35877758 -3.1391344 4.7647104 -1.0168221 -0.52884054 -0.76027024 1.3023674 -1.2052822 -4.6888375 2.9935086 5.128411 3.8239717 1.4359893 0.3726737 -3.527251 1.5082271 3.6189528 2.2141922 1.787976 -1.5463585 0.7381274 -0.51806545 3.658902 -0.7663132 1.7567201 -0.2618892 -3.5165389 -0.97935206 -4.849645 -3.2905931 2.8850446 -7.3970847 -5.3555293 -2.9784803 -2.815659 1.0425676 -2.9624043 0.27360964 2.5401273 0.12634449 1.279789 -3.189932 0.89852715 6.9162436 0.9507562 -1.8488989 -1.3226389 0.97984153 -4.969349 -3.719533 -0.08244988 4.253006 -0.96764827 3.8208413 -1.0690486 -1.5166292 0.6050481 4.640922 3.158094 0.2519703 0.46037397 -0.00062687695 2.2228484 1.9269152 -10.753836 -2.4297366 -1.160984 -1.5758216 -3.774022 -2.7269673 1.2354856 0.3900454 -2.9621186 2.2083626 0.5683974 1.6872789 -0.40128034 1.1251513 2.0274231 2.004374 0.1435575 9.080802 5.114547 1.6404817 -4.763325 0.32758632 0.9385978 -1.321784 -5.1429973 -2.4926326 -0.26222947 5.567102 -6.2270584 -2.0942125 -1.6574132 5.53302 1.0758394 0.079780325 -2.2399154 11.560449 -2.1223228 2.3783383 -6.9366226 -0.1559074 0.18285547 0.7397517 4.1682916	5-(2-aminoethoxy)methyl-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside that is 5-hydroxymethyl-2'-deoxyuridine in which the hydroxymethyl group at position 5 has been formally converted to the corresponding 2-aminoethyl ether. It is a thymidine hypermodification replacing 40% of thymidine nucleotides in the Salmonellaphage ViI. It is a pyrimidine 2'-deoxyribonucleoside and a primary amino compound. It derives from a 5-hydroxymethyl-2'-deoxyuridine.
86289289	1.9140358 7.3088984 -1.1212757 0.8791892 -2.330965 -6.5321245 -5.4453087 -1.5904713 0.5348682 4.671852 2.1238463 -2.420958 -0.750067 6.3594813 2.6006382 2.833133 5.4626446 -0.29441157 -7.7062593 5.731633 -3.7895808 -4.2823534 -4.085107 -3.6222486 -3.9891725 2.725217 -0.031467795 6.3146496 -0.109068885 -4.627679 0.0015516877 -2.4935656 1.0186486 5.1180644 6.4497633 -1.7324687 -0.7674147 4.7289166 -3.5402224 -2.2554655 -5.999546 2.0432208 5.0253344 -1.4737353 -1.527347 -4.811105 2.727815 0.67210937 -1.0468905 5.148647 5.697943 -5.100954 6.1335325 -0.040575624 2.537797 0.66123384 -2.8541553 1.8754741 -4.1606793 0.63663095 3.172119 -2.1181188 -3.1621187 9.058324 -1.5538514 -2.334096 -0.37241942 2.4230535 -0.55074877 -3.919325 -4.0506744 4.3156443 -4.0666895 -0.16045794 3.6294596 -3.296159 -6.339283 8.510794 4.201706 5.740935 2.0151281 -1.94615 0.6795135 5.1564083 -1.3624084 -4.8184223 4.8019443 -3.6907523 8.148386 -2.5758843 2.2656553 -1.960503 -1.0100021 1.0422938 -2.238488 4.210014 -0.00540863 0.8816765 -4.1015067 -4.147061 0.7496825 -4.9797673 -8.32256 0.19804958 8.178637 3.1109152 -0.4223879 -5.4970293 -2.9369922 5.6612835 -2.6675117 -1.3818831 1.7207558 -1.5798196 9.274651 -5.1969843 1.3928163 2.5452669 4.6195545 3.9423425 1.9892149 0.96918136 -6.779198 -1.490693 9.462132 -11.4817505 8.288141 3.6080413 -1.5605626 6.559086 4.0519576 -0.69236857 -8.7496195 4.63258 10.902244 3.4765353 3.2185848 -2.1159105 3.9180734 7.588872 -4.1093297 1.5478861 1.7126544 1.1994395 8.197717 -2.2302954 -4.5696297 5.5067735 -5.301145 3.6866782 4.5688615 -0.7099155 -10.625084 0.20745577 0.22704299 -0.34031636 8.070801 2.7353811 5.274809 -5.7376328 -6.47678 -0.06581182 -6.329356 -0.70499796 -2.0597622 -2.3114996 13.141238 5.4854174 -7.6429405 -2.3726897 -0.6068096 2.8427455 5.039677 0.38618696 0.43126586 -1.3708154 3.0642672 6.688882 -3.0727608 3.527058 -1.2993239 2.859667 -7.0924344 -2.7544236 4.1603794 -3.4176612 -3.44868 0.6179756 1.0200438 0.9159324 7.179436 3.992893 0.4737551 -0.61158776 -0.24817105 2.1532748 5.7900434 0.8434081 1.8646283 3.1356158 5.5347104 -5.081851 4.4995146 5.578263 5.4486146 2.651223 1.5941575 -2.622065 1.5723097 5.367552 1.5052738 2.6419952 -0.6438541 -3.311575 2.9685855 2.9849272 -0.16313694 -0.41140208 -0.7202108 -3.228207 4.6257005 -10.685055 -1.3663721 -0.32700294 -6.6126227 -6.5263524 -1.9646302 -1.8559566 2.6618676 0.54500407 4.992192 4.110909 4.82076 1.2240436 -0.16956481 0.80326265 2.1249824 3.1621716 -2.977955 -2.873747 -0.89592505 -5.8969417 -4.1411643 2.620546 -1.8861847 -2.7344866 1.5038028 1.1302676 -2.7268496 -2.203825 4.3744683 4.1320148 -1.0077224 1.6177561 1.5378854 4.290402 2.7302566 -6.8415327 -3.2314792 -0.37834242 -3.6608226 0.102501385 -5.475613 -0.6619899 -5.596401 -3.20052 0.011866629 -2.3366265 5.1490207 2.6192265 0.48158005 -3.0207553 -2.2451003 5.9635863 9.072074 -1.7968745 1.5738969 1.186183 -0.9949644 -3.4905443 -5.968007 -6.8869357 -4.2048388 4.1943355 4.3438582 -6.7370462 -3.438693 -1.6223652 6.6919627 0.9753708 0.34182966 -2.9210336 13.2020035 -1.4969978 1.685633 -7.505826 2.7165341 -3.991198 2.6435213 4.3491254	Norajmaline(1+) is an organic cation obtained by protonation of the tertiary amino group of norajmaline; major structure at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a norajmaline.
4173	1.3966428 5.548334 0.35801616 -2.8509874 0.61870277 -2.0410368 -5.237031 3.5305393 -0.31758702 2.7604375 5.1676917 -5.396236 -0.627674 5.2576623 0.6764445 -2.4352572 0.23124862 0.11856979 -5.163461 2.555258 -3.7862659 -2.0423055 -3.013006 -3.1736796 -3.1526995 0.012119949 -0.119701385 3.3359303 -2.5440707 -3.635391 -0.4102382 -0.648369 0.6085204 2.0727549 1.8069764 3.062837 0.6483605 3.4907453 -0.2724919 0.6251521 -2.129587 -1.8619056 0.5000738 -0.1660287 -2.1724362 2.4742284 4.189271 -1.4183588 -0.06659226 0.04650159 3.5220556 -1.315659 1.6978258 2.6302242 -0.14560217 -1.9827739 1.5302984 -2.165093 -3.3092728 -1.3915375 0.47059798 -1.4483156 0.9443694 0.55174243 0.00404647 0.73913515 0.86312854 0.9008967 -0.44777083 0.4055237 1.019132 -1.8833935 -0.63985306 -0.11637974 -2.0893285 -1.7124263 -0.65391713 3.5034833 5.3159666 1.183874 -0.6911074 -3.2950566 0.107699245 1.6194181 0.32434678 -0.8421289 1.4683919 1.3758943 4.0612955 -1.0539854 -2.1832316 -0.33590388 1.0621696 -0.67808086 -1.5915718 1.8822312 1.7285253 -0.62684155 -0.9254204 1.8871268 -0.87366855 0.02777356 -2.6172163 -0.35608822 -1.4290701 -0.08296378 1.6986121 -0.69034714 1.7863573 1.4508297 -3.680443 -0.22453922 -1.6678734 -1.9300369 2.6512678 -1.7871869 -2.3698344 0.8293487 1.576615 3.8302395 3.232648 0.122495934 -5.000198 -2.2069745 2.6369982 -2.7473161 5.0745482 2.7018657 0.26521933 1.7817101 1.0451529 -2.3645406 -4.4116044 2.0952682 3.150966 1.9489114 1.9192183 -2.9465487 5.610621 3.5905502 0.10691903 -0.15597273 -0.27433223 2.9477727 5.40404 -3.2501717 -1.7713058 6.273942 -2.8354826 0.4205388 3.4167144 -1.3062108 -3.9854512 -1.2081014 0.1730534 0.14617327 2.7014253 2.7392201 2.0775888 -0.62421495 -2.7128072 0.34672287 -5.4451265 -1.1616262 1.8661588 -3.4516778 5.156486 2.7329884 -2.2895768 -0.76340127 1.9362862 0.32782516 3.86988 -3.084954 1.8896489 -1.0572037 4.6177535 2.6963468 -1.7887237 -0.1645132 1.1089575 -0.25104785 -2.2077415 -1.2365749 0.9148934 0.3560543 -1.9840711 3.0970368 -0.32351124 -0.32727367 4.812675 2.8021398 -1.4317385 -0.8795145 -3.8307538 -0.31189978 -1.5905974 -1.652528 -0.050539475 0.030771658 -0.6630249 -2.9636643 1.2625946 2.8690727 -0.2163781 1.146693 0.9356291 -1.907892 3.1412625 3.2977836 -0.41904095 3.0094757 0.8310698 3.230345 0.8251732 -0.9199288 -0.18949884 1.6515124 -1.0819343 -0.9090105 0.38097924 -3.9363077 -3.3213403 -1.2208228 -3.0078127 -1.5644609 5.286639 -3.6092892 1.3185931 -3.7198195 -1.1476953 3.6879842 0.82536733 -0.4219483 1.0051373 0.5089809 -0.76784945 1.8718386 1.6725717 0.90266126 1.8520422 -4.5774035 -3.2153325 -0.18607083 2.7340243 -0.13759089 4.5993347 1.153117 -2.971065 1.7132401 1.864693 3.0288305 5.0305614 -1.6449933 -3.0723536 -1.9867618 2.3177354 -4.277163 -0.8316808 -4.720529 1.5487684 -2.1750977 -1.2105489 1.9738427 -1.3182259 -0.015346125 -0.04664217 0.9273375 1.8099862 2.085389 0.9308735 0.66028434 2.6344824 3.533746 6.941992 -1.5225109 2.9968956 -0.56273216 0.56836164 -0.64685243 -3.2912507 -1.7707388 -2.2178674 0.35373 4.135345 -2.2111742 0.16492647 -0.623998 1.0389657 0.45724115 3.546192 2.297182 3.2031133 -3.3157938 3.5168617 -2.261395 -0.19303647 1.4016376 1.0162504 1.225895	Metronidazole is a member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death. It has a role as an antitrichomonal drug, a prodrug, an antibacterial drug, an antimicrobial agent, an antiparasitic agent, a xenobiotic, an environmental contaminant and a radiosensitizing agent. It is a member of imidazoles, a C-nitro compound and a primary alcohol. It is a conjugate base of a metronidazole(1+).
5281514	3.1600049 4.8191395 -3.8188708 -1.5658293 -4.8912473 -1.584937 -4.4637585 -0.1075136 2.0512006 6.377621 4.639309 -3.5958893 -0.38725144 10.6231785 2.0050347 -0.019827206 9.3487835 -2.8648233 -7.3086967 3.660446 -1.1414357 -8.354346 -6.375328 -0.050453167 -3.8271773 -0.7080368 0.67741346 9.266813 1.1296376 -4.431761 1.5331695 -1.7411443 -1.679172 4.973238 7.064691 -1.328352 -0.9749934 3.8421931 -2.8864064 -1.099324 -2.9750872 5.018453 8.307105 -3.5888102 -0.90992224 -4.5839796 0.48633242 -1.3118414 -0.5327403 4.676524 5.7582383 -4.8230124 3.2223058 1.5636442 2.7578082 4.581614 -2.0181763 2.7035167 -1.8144033 0.4500724 3.5871403 -1.4215796 -3.534537 7.771136 -3.0323312 -0.22393468 3.522347 3.424177 0.777166 -1.3763791 -1.0612749 2.5598624 -4.839555 -1.923523 2.9580824 -2.6372237 -4.389695 6.1205716 5.278439 5.2123537 -3.4506226 -0.9867853 0.35475084 5.9829993 1.4117773 -3.0694013 1.769697 -4.3918333 8.899274 -4.0972834 -0.2049529 1.4879471 -1.8848343 2.4341023 -3.5453708 2.7459352 2.2283425 2.0846083 -3.3741817 -2.8223226 2.4746368 -8.390396 -6.1837664 0.43999392 4.0346384 2.7690408 -3.187157 -6.713496 -1.7013415 4.5594215 -4.09892 1.3642106 -0.30157095 -1.6561922 5.111952 -4.321005 1.1978724 -0.709849 4.5196586 5.471516 0.6552592 1.2727363 -0.92051315 -2.1318884 5.423938 -8.417429 6.7186885 1.1491277 -1.4922991 6.6698666 3.6165872 0.93068904 -9.018559 2.9943433 8.522017 3.1511095 2.6006722 2.661986 7.051653 8.005229 -3.3364246 -2.3100982 -2.3921442 2.985592 3.4280524 -5.5402493 -3.7239175 3.4763503 -6.0389724 -0.56241196 -3.066785 -1.0925257 -8.885231 2.554407 3.1788967 -2.9957924 4.473509 3.6325755 3.7355323 -4.74635 -4.535675 2.4352958 -3.9097652 -3.0844324 -4.232506 -0.58664644 6.449085 4.26838 -7.0923133 -2.7102094 0.44626522 4.7348 1.3699129 1.9486837 -2.2013302 -3.468551 0.86970514 6.933791 -0.3008849 2.1299665 0.23780909 2.8165886 -5.1885843 -1.2945182 1.9986176 -3.035187 -7.099574 2.7685382 1.3945379 0.89011896 5.3385715 3.9512055 2.075294 -1.8236346 1.0553551 -0.022619471 5.188316 -1.141178 1.3581408 3.1581304 1.1293976 -3.4014215 2.7598288 6.482882 0.762273 0.9802237 3.5551162 -1.5440748 3.4044826 4.6442065 1.3117315 1.1219863 -1.9290249 -4.1551833 1.778056 2.2904704 -0.2634065 -1.622655 0.7038825 0.8167293 2.5682633 -2.158008 -3.4336853 1.4296863 -4.2336206 -4.4476852 -0.46821085 0.06812918 0.696393 1.9969457 2.1201646 2.5376608 3.5599754 -4.3251324 1.0119207 3.40339 2.1055672 -1.0142275 -1.7980002 -6.437975 -2.6318717 -0.18818882 -3.1527717 0.4336885 -3.5441415 -2.8397071 1.8161776 2.9026248 -1.9562628 -4.4642525 1.345465 3.9852464 -2.3687124 1.1753664 0.23725684 3.9501357 3.6419094 -3.4275715 1.5570197 -0.22607528 -4.6973634 0.09324923 -4.527493 -2.5493064 -6.913586 -1.7416775 0.95579183 0.5064126 2.3968897 -0.5394572 -0.05100538 -1.889094 -1.3200268 7.637608 2.115284 -4.9497547 0.31429434 3.042023 0.13926038 -3.7120357 -10.67378 -2.9646344 -2.6657233 2.373142 0.70459604 -5.6107206 -4.7398524 -0.28268775 4.9694185 2.7935908 1.845427 -1.1948532 9.252981 2.3908036 -2.09164 -9.378513 3.233718 -2.2872357 -0.9842064 5.991866	Buddledin A is a sesquiterpenoid based on a humulane skeleton. It is a sesquiterpenoid, an acetate ester and a carbobicyclic compound. It derives from a hydride of a humulane.
36867	-0.1422716 3.14947 -1.0056076 -1.7285045 1.5400723 -1.899063 -4.303791 1.0343721 -6.053465 3.0483613 4.735932 -3.5999727 2.0913599 1.3469338 1.846646 -3.121595 0.7491854 -0.2177892 -7.2621236 3.703776 -4.18952 -2.7265472 -0.85541844 -5.9958477 -0.3325142 2.1824067 -0.9144375 4.565433 -0.39631164 -5.9166026 -1.6633644 -2.528019 0.21901837 5.253767 1.9026375 3.52682 0.09349473 4.496083 1.4275634 1.2637599 -2.682326 -1.2863559 1.7196823 -2.4186244 -3.239247 -0.7776049 4.09446 -3.1846833 -1.3835591 2.7659605 5.596526 -0.29920632 3.7399125 3.748704 1.1648656 -0.65880615 0.13035715 -3.571959 -3.6364937 -0.5727362 -1.1619252 -1.8240664 1.2297646 5.696974 -0.5501392 3.0584247 -0.35176998 -0.4234135 -2.00319 2.8255427 -0.38660568 1.6625412 -2.7238364 0.106456235 -1.2234132 -0.03447149 -0.3785033 2.2611263 4.0053587 2.8855877 0.53719133 -0.49611637 0.4251879 1.9060423 0.08802974 -1.2219591 1.3449088 -0.16819946 5.6824374 -0.19704092 0.044703715 -0.11885761 0.24534717 1.7420869 -0.4951989 1.3958085 -0.6466801 0.30876398 -1.0993952 1.0065565 -0.3132449 -0.79239964 -2.8078687 -0.8505899 -0.9800015 1.276541 1.8589442 -1.491823 -0.38406947 3.3771818 -2.2892425 -3.0103188 -5.8750567 -2.4055831 1.0318311 -0.99993473 2.1732233 3.8828766 -0.06327218 3.909024 2.0481658 -1.8378153 -2.4127681 -1.0113161 4.1026607 -5.123248 4.8183193 3.2089584 1.6011539 2.8364828 6.9901123 -2.241534 -6.838481 6.252733 4.242894 2.9037 -0.18730173 -1.8074249 3.6812704 2.7516193 -1.4196521 1.2559146 -1.1968586 1.4393802 5.6731772 -6.273416 -1.2517027 2.58694 -4.018836 1.6695324 3.7271616 -3.3199575 -6.5503726 1.9943049 -1.4902986 -1.7821785 2.8415923 0.4508736 1.9743598 -4.8700385 -3.3812914 -0.5266884 -4.816163 -2.3697634 3.6469607 -1.9171997 7.1821103 5.709473 -4.3045588 0.21378137 0.07634581 1.6356294 4.5060267 1.224291 2.4472458 -3.3310719 5.8391857 1.0555625 -5.8225923 -2.444913 4.648658 1.3341002 -3.712022 -0.6033315 3.5337348 1.4675225 -6.0598264 3.3345938 -1.3930268 0.6569055 4.026708 1.6353903 -0.7776064 -0.9965706 -2.3310425 -1.7881683 1.5928291 0.0817624 0.46342683 0.11031931 0.42979842 -7.196485 1.124098 2.1747024 -0.6129598 -0.6622927 0.8194466 -0.8383199 2.3271925 1.7074964 -3.197549 5.1313696 5.113889 -0.2572582 4.8976607 1.3933543 -4.219478 0.667841 0.34369946 -1.0636249 1.0295169 -3.0433192 -4.0020547 0.56317025 -6.708136 1.2832057 2.9186323 -2.608263 0.94321483 -1.9548069 3.1540513 5.015311 0.29841155 -2.2864308 0.39068985 2.4330657 0.56640756 -0.5561609 0.40204582 1.452696 0.66292167 -1.3630277 0.22101869 1.0168116 -2.4459305 -2.8670986 4.735497 -0.7768812 -4.7568226 1.3909063 2.5110676 2.184849 2.9646678 -1.2975227 -2.0578587 -1.4231113 3.925968 -1.8359096 -0.3874462 -4.900466 0.91892314 -0.92610645 -5.120472 -0.14920479 -1.0221725 -0.17834938 1.1696405 -0.541865 3.4939046 3.113356 0.75883365 -2.7691045 3.9821985 5.668844 6.468099 -3.9501777 0.22623718 2.6921525 0.7669436 -2.4764905 -4.7634406 -3.7981408 -2.5185256 4.3342347 2.9802747 1.8848733 4.7551446 -1.4386634 1.7179427 0.15869033 3.2975793 3.053604 3.119882 -2.9517407 3.6535666 -3.4985852 2.8832545 3.2202053 0.7366799 2.2182229	Orbencarb is a monothiocarbamic ester that is carbamothioic S-acid substituted by two ethyl groups at the nitrogen atom and a 2-chlorobenzyl group at the the sulfur atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of monochlorobenzenes and a monothiocarbamic ester.
43176038	3.684402 4.0729094 -0.43977606 -2.6052074 -1.7871876 -6.2277493 -2.8030696 0.8675397 -0.13996232 2.4257472 2.939415 -3.254832 -0.34680155 0.8737531 -0.6100675 0.09860884 3.8991838 0.5599541 -3.9926047 4.1944957 -2.2906396 -1.3353356 -2.513316 -3.8821507 -3.0472057 -0.4991461 1.2288016 4.058476 -2.0869222 -2.2900229 0.25540194 0.32318643 -0.05575958 4.27638 4.3747344 0.67524546 -0.105070084 2.4928098 0.8540071 1.7745719 -3.309648 1.851604 1.7234739 0.6049649 -2.030404 -0.12221458 0.35106245 0.077164605 -0.32397234 2.3699183 2.9014847 -0.48333314 0.7068363 1.1655523 1.7736943 0.30690867 -0.12175152 0.42156506 -2.0808654 -0.69474626 1.0454648 -2.6792386 -0.44299036 4.962294 -2.7251883 0.2631247 0.4001034 1.4506354 0.8067704 0.6988247 0.092330635 2.0733771 -3.5835402 0.4707066 -0.52088684 -2.1312342 -4.080275 3.2336967 1.5971782 2.5863483 -3.324106 -2.699431 -1.1453495 4.9398727 1.8504109 -3.480217 0.5486212 0.8075115 5.555617 -2.576887 0.46738374 0.49922517 -1.438014 3.3259585 -1.4534299 1.5251964 0.29340023 -1.0890813 -0.31655014 -0.9420255 1.6656003 -2.396076 -4.0211205 -0.9180535 1.3705097 0.26350337 -2.380751 -2.244485 -3.1412914 5.140614 -1.4926515 -0.57793915 -0.4173589 0.18655759 3.6149843 -3.8551404 -0.085599884 3.4141903 3.5241864 2.4207914 1.6834043 -0.054604627 -2.3735936 -0.78266937 2.8005142 -4.503165 6.2785172 3.4658015 -0.7557254 2.764982 2.419131 1.4657738 -5.644733 5.337429 5.9592023 1.3225801 2.2278974 2.1729956 5.577479 3.476997 -1.472759 -0.43239495 0.38881472 1.4641494 5.0144963 -3.7358508 -3.610023 5.4101963 -2.2470417 2.21277 1.1615319 0.91581106 -2.234412 -0.21620782 -0.006936051 0.44199818 4.9440575 3.4512653 4.9092503 -1.7985103 -7.7391744 -0.85575473 -4.552069 -1.1130427 -1.9585103 -3.9410772 9.270872 3.9318705 -5.0670238 -0.8060357 0.07636592 2.5089426 2.7354605 1.4506602 -0.54095554 -0.928583 3.9786742 6.152365 -2.8647187 -0.68423533 0.9272608 0.37935287 -3.9301271 1.2513458 2.0615387 -0.48708165 -0.70415455 -0.79487526 -0.13676265 1.5892469 4.3134356 2.4455352 2.1655643 -1.7994056 -0.7810967 1.5849386 2.5314069 0.109228395 0.98793906 1.6270815 0.17058879 -0.29440016 0.7897989 3.0253322 0.23842394 0.8184783 2.11784 1.1751665 0.8348454 4.1747665 1.5263036 -0.9997853 -0.28499433 -0.25068825 2.114243 2.9753518 -1.5204074 -2.9833164 0.8478073 -0.039617434 1.4503666 -0.9491695 -2.341242 0.7530167 -4.03436 -1.4063498 -2.743945 1.1028903 -1.7885929 1.3481953 1.3772986 0.34717655 -1.0355942 -0.29727393 0.6686131 2.799893 3.095303 0.33424982 -1.8140008 -1.4907161 -0.26459074 -1.5445336 -1.6830993 0.78403425 -1.3519951 -2.0624256 0.9001261 0.72335756 -2.661945 -0.9474346 4.341235 1.7151092 -0.30332857 -0.47734052 0.111193635 1.7516563 1.9243381 -3.6420624 0.113516346 -0.4381337 -1.822989 -1.1903973 -2.2966537 -1.2888939 -1.1841047 -1.2054573 0.75066864 0.35259205 3.037417 0.1844131 -0.41638988 -0.4118213 1.6451797 2.4137871 4.380775 0.33475333 -1.481068 -3.1859586 -1.9842612 -0.92496485 -2.753666 -0.6286658 -0.12765668 -0.22845986 1.2388656 -1.9946196 0.0109306425 -1.9294052 2.3776712 0.0778147 3.4420712 -2.1551979 5.51946 -1.3601749 -0.5634172 -5.2250347 -0.03298123 -1.4214388 2.1394808 2.6019938	N-(ethoxycarbonyl)-4-hydroxyproline is a 4-hydroxyproline substituted at N-1 by an ethoxycarbonyl group. It has a role as a metabolite. It derives from a 4-hydroxyproline.
25137861	0.5244572 5.8680367 2.0148451 -3.5612764 -5.08359 -9.343032 -2.9915876 1.4498018 -1.4017456 0.93489546 5.546701 -5.7813535 -1.4046582 0.90849024 -1.6155033 -0.7821727 -3.0247467 -0.945073 -7.5931106 3.0226471 -7.497553 -6.5811934 -2.425326 -4.9379196 -3.168023 3.2745867 2.519295 2.8088698 -1.4862859 -5.940228 -0.851383 -5.857696 -0.75323963 3.1841698 3.9665349 3.3325493 -1.2057134 2.9562306 -2.3749368 7.164318 -4.6411448 -1.3219951 -1.1490207 -0.6992295 -1.9958519 2.6755188 0.41036323 1.4638371 -3.8114831 3.0210245 6.47729 1.4797382 1.4038146 2.6111655 4.3252273 1.0125113 2.7643514 2.1401398 -2.1655927 -0.3093669 0.1272006 -3.685245 2.569398 2.6441045 -1.6676011 0.84650147 4.0631084 0.67049867 -1.4722557 -0.2456775 2.9576435 5.037411 -4.1747327 -1.0925485 -4.939076 -1.2925656 -3.783149 -1.0732545 0.0981293 3.9575257 -3.379101 -5.2807503 -1.1110028 0.92773175 1.6319801 -5.022094 0.7780963 5.293036 2.6813085 2.2726207 -1.2032896 -3.044878 -1.5777415 2.059978 -0.46981174 4.572556 1.073838 -0.030153006 -4.0667176 0.5121067 4.1684556 -0.93358123 -4.0353518 -4.460423 -0.4540145 -3.9906285 -3.6045182 2.9265132 -0.63042593 0.3289312 -1.2344563 -4.4767575 -2.3068082 0.3526317 4.062307 -1.0488085 -0.51544994 1.2508082 3.2953901 2.3587272 3.261146 -0.18178248 -5.088017 -1.3765718 0.77857244 -2.012626 4.624745 7.694863 -1.9037747 -0.44040728 3.4750266 2.182872 -4.8014154 1.7648017 5.020312 -0.6058745 -0.35552406 -2.0749316 7.407122 -1.1909444 -1.5866891 -1.104946 -0.10863294 4.818498 6.53774 -5.883006 0.26147693 1.8731043 1.6055243 0.11102351 0.08717875 0.86668813 -6.5362754 -0.6116541 3.0385945 1.5109134 5.2271876 1.8867922 2.5152678 -0.45725214 -4.507357 1.5645788 -0.4314571 -4.153538 1.5045117 -3.140769 6.627442 -0.046260342 -2.0538251 2.2079637 -1.1079855 4.5133166 1.5369794 -1.2868608 -1.4253345 0.4117537 6.6257195 6.002355 -1.56723 -7.4589634 1.3202277 -0.8257759 -5.922154 1.8521967 0.70303065 -1.4027269 -2.178966 0.437661 3.5258045 3.0121973 4.1107445 5.814657 1.9185442 -1.1968865 -1.4037341 2.1417732 2.5781524 1.3146379 -1.1773552 -2.9628632 -2.3068366 1.9435197 2.6610825 2.6087298 2.5427535 -0.6329475 0.9083833 1.0019624 4.0836196 1.3775042 3.1822507 -1.9034559 -0.9277527 2.852533 1.3079305 2.02511 -4.1123624 -0.7562397 2.5048075 -0.55845845 -0.44368565 0.5020296 -1.1029205 2.154434 -5.881408 -1.2397226 -0.92193544 1.3848345 -4.1268115 3.5155787 0.3002767 4.1235366 -2.2116103 0.35074592 3.6748157 -4.2532225 1.8732375 -1.3518969 -1.9173684 -1.4646517 1.3671885 -0.3687604 0.077510566 -1.1401687 5.7820234 -0.5392745 -1.726465 1.227957 -2.0743756 1.5597883 4.653112 3.0496895 -0.89843893 5.195427 -1.5065111 -0.43904668 2.5844955 -2.3369842 1.0138885 2.0024998 3.139457 -2.9674814 0.2955822 -0.9687372 -0.8876393 2.3442268 2.2667954 0.5879004 5.3749228 -3.9294107 2.1631975 -0.42388326 -0.7136782 3.507198 6.907044 3.8757162 1.7685926 -2.8983643 -1.9223943 -0.30478516 -0.8610566 -0.4720037 -1.2898871 1.1168867 7.0237923 -0.6736158 -1.5372254 0.7276306 3.2167716 1.6362671 6.5103645 0.19074412 5.33396 -7.4087214 -2.0990577 -5.1790357 -4.1134267 0.9323507 5.900632 1.2913842	D-altrarate(1-) is an altrarate(1-) that is the conjugate base of D-altraric acid. It is a conjugate base of a D-altraric acid. It is a conjugate acid of a D-altrarate(2-). It is an enantiomer of a L-altrarate(1-).
24266	1.1769035 1.5716884 0.9789344 0.10836893 -1.2020344 -1.3276706 0.44317687 1.3656868 0.22615117 1.5076939 3.208683 -0.5414434 -0.8527642 0.62985224 0.044450812 -1.6661737 -0.37167192 -0.17072862 -2.6137412 1.6731528 -3.6722367 -1.803143 -1.7436018 0.06721818 -2.4235816 0.4901319 -0.8630976 0.2752613 -0.18370384 -1.6834424 -1.7725548 -0.7861392 0.8470026 1.3560355 1.9471481 0.7073258 1.4727722 0.37945545 -0.30075163 1.0683746 -2.1864865 -0.57824403 -0.74545705 -0.9277125 -0.98404706 2.0554986 2.0229876 -1.1537507 -1.8390855 -2.0346036 4.158511 -0.72689265 1.7111986 0.851607 1.9754659 0.24912965 0.19018567 -1.2899966 -2.0468884 -0.5838668 1.708264 -0.2837972 0.3219381 -0.32488486 0.40433034 1.1779753 1.176505 0.050209846 0.80748355 -0.999998 0.25039846 1.033169 -2.9840198 -0.09950203 -0.9936017 -0.5272997 -1.3927349 -0.33790195 0.7691839 -0.23631972 0.2544361 -2.1019263 -1.4304409 -0.9443949 -0.44469556 -1.2056762 1.4166472 2.0985477 1.3554791 0.8909354 -0.6900109 -1.489449 -0.1364598 -0.9874241 -1.7632939 1.5844301 3.602451 -0.7154926 0.94436777 0.19543448 2.2324257 0.40702945 -0.8105136 -0.760062 -2.0207815 -1.1282406 -0.23550676 0.46517962 1.6222296 2.1665397 -3.0198107 -0.32987884 0.5784816 0.0899669 1.3933929 1.7034152 -0.98563343 -2.592547 0.6105485 -0.03502127 3.1415744 -1.7911986 -3.7729547 0.20104392 -0.3498757 -1.5593079 2.2540147 2.389909 0.41561818 1.1755841 0.9652221 -0.13287342 -1.6881918 0.18868096 1.7336447 0.33899388 3.05608 -1.2085844 1.3422518 -0.31354022 0.5279069 0.71714896 0.19869891 1.5732023 2.768281 -1.6141005 -0.39205465 2.8247943 0.48023707 -0.31271538 1.2704827 -0.09095043 -2.8483574 -1.198679 0.1977163 0.63874686 2.1279914 1.3053365 0.003862694 0.36769807 0.294975 1.2482609 -1.664883 -0.0029325 0.51357555 -2.7244925 2.3025508 0.4210269 -2.531149 0.63855624 1.2127846 0.96814984 0.77761954 -0.46936888 0.8020201 -1.2514229 2.7235014 0.8380787 2.799483 -0.40789443 -0.2706053 0.83957726 -1.4303994 -1.0153699 -0.80083895 -0.12590483 -1.0084367 0.5146544 1.8118156 0.14167528 1.3187114 3.3600965 0.63653433 -0.45611343 -1.9396335 0.010638364 2.201828 -0.70635676 -1.7574832 0.10777798 -2.045771 -0.8729676 2.1093483 2.939857 0.47156176 0.66285 -0.115543835 0.54452735 2.6682649 2.335278 -1.4133472 0.7606673 -0.18095714 0.9061208 0.82095736 -0.87530845 -0.4701471 1.8924978 1.393431 1.3485246 0.10209048 -2.4203055 -0.8459445 1.005103 -1.1561801 -2.4209187 0.52473223 -0.98138493 0.25803253 -0.46442494 0.32891905 2.83882 0.03603515 1.3160762 0.45183036 -0.90995634 0.7530273 -0.879832 0.4446433 -0.615306 1.8379939 -1.0892154 -1.5304433 -0.4271376 1.8795323 0.20850673 0.58439565 1.5204343 -0.7138952 -0.31586346 0.6155892 0.6149449 2.0817952 0.78836846 -0.36261958 0.7101524 -0.4632858 -1.478899 0.97259116 0.3050645 0.4860976 0.71481645 1.0979798 0.24047032 0.49657947 -1.02969 -0.07570122 -0.13703744 1.470093 -0.35175025 1.1820167 1.2603273 2.7402592 0.19645429 2.935227 0.48427695 2.2419248 -1.3890686 -0.53530467 0.48946202 1.371943 -2.1292892 -2.8487816 -0.074933976 2.5768394 -1.3769387 -0.28823897 -1.2072035 -0.6763335 0.90426546 3.330989 0.31963822 1.1556083 -1.94228 0.39190942 -0.8936071 -1.7020216 2.5054593 2.4350386 0.06396597	Sodium fluorophosphate is sodium fluorophosphate, commonly abbreviated MFP, is an inorganic compound with the chemical formula Na2PO3F. Typical for a salt, MFP is odourless, colourless, and water-soluble. This salt is an ingredient in toothpastes. It has a role as an antibacterial agent. It is an inorganic sodium salt and an inorganic phosphate.
71581076	7.995137 22.829556 5.8805947 -11.956555 8.425011 -27.898245 -4.545169 20.055502 0.8177133 16.620255 19.417652 -20.316938 1.146074 5.5444274 4.5613976 -11.374755 7.5523243 5.1368303 -40.20249 13.402642 -22.364279 -20.849623 -18.493973 -27.73112 -17.930706 14.21149 5.172124 25.794193 -12.106527 -18.493027 0.33183056 -4.591858 3.1979191 20.220907 25.191935 13.327436 -0.15490419 31.219185 -1.5197525 9.928581 -13.589691 -7.4063983 -5.5299006 -9.39376 -27.745 0.7466617 5.021833 2.7321174 -3.4774964 15.139968 25.971067 3.2836041 17.552107 16.270067 21.654915 -11.853224 3.0679607 -1.9127289 -6.533487 -15.789266 2.965603 -21.312532 11.198417 27.332525 0.10276457 -0.51457804 4.7289724 0.99456847 9.102199 0.9665261 1.5465322 5.713875 -24.54139 14.363944 -2.027522 3.6795025 -19.283 14.7021675 7.6462317 7.541444 -14.10148 -10.964891 0.032141313 16.057816 3.9287632 -2.9558904 13.909239 8.51407 26.194548 -16.582417 -2.0887535 4.4457006 14.189916 2.826579 -6.0005302 -2.367466 15.579755 -3.3414242 10.412638 9.512037 14.58261 12.656806 -16.601248 -2.7397685 -9.2048855 2.570265 2.7638736 0.6339154 11.798433 29.824907 -21.549002 1.2512231 -20.46881 -4.32567 14.047125 -3.1090503 -4.7675886 6.259229 18.019361 22.590448 28.031729 1.7395694 -29.011316 -1.2436198 15.265176 -35.69194 34.687252 24.664677 -4.062452 27.124449 23.371876 -6.476372 -21.218527 23.05772 33.230476 -2.6440175 11.853469 2.6998687 38.79696 16.99676 -7.120812 -3.937448 5.1396246 21.149197 36.01377 -36.57844 -11.7848215 35.290318 -31.432507 4.8768005 18.236942 -0.10352635 -29.641296 6.583218 -12.603005 9.509031 24.1793 29.308699 37.366524 -13.363279 -23.801062 4.0669494 -26.610813 -16.151987 15.686288 -9.871343 33.821674 20.949059 -19.742111 4.475172 9.932207 18.994556 11.747619 -4.9194913 -0.48129696 -6.2708697 36.460655 13.240297 -13.160037 -14.575395 3.2248118 -1.3478223 -11.122464 -0.95929193 22.553982 6.3721347 -4.846282 -4.4259615 7.0588117 6.3719482 17.556894 22.852169 1.3890922 -6.0047007 -5.3491817 9.814084 4.6701546 2.957794 2.5896244 -0.5395124 -14.532649 -10.934156 15.5406275 17.802 4.5506363 -4.494787 3.1334324 -3.852544 12.1063795 13.050521 0.25568053 4.538746 6.1610074 -6.099409 2.741336 10.015084 -11.612775 5.158114 20.362204 -5.122138 -6.913995 -0.7900324 -13.496024 12.78197 -32.85747 -6.7229133 -11.035159 2.065468 -4.435497 4.537258 0.7262856 13.836486 -12.059578 -9.572002 -0.34997213 2.4402804 27.820984 -4.2916937 -8.45694 -5.349134 4.608704 -2.5112572 0.7816615 -6.978732 13.812426 1.2096258 3.1303577 -10.938233 -7.806105 7.024968 20.574217 7.03891 3.5821633 2.6102343 -1.1402233 4.869705 11.033095 -26.770582 -12.074683 -7.765069 -1.646162 -15.589867 -5.727527 -6.3571157 10.986436 -3.5886853 10.168779 -3.4672637 15.554963 -9.809864 -5.649928 2.4552538 14.373987 0.62191445 20.863853 16.674692 -7.728475 -16.247463 6.3313904 -2.3733697 -4.2063065 -5.43435 -10.549073 -1.9126877 19.149185 -5.3040323 2.1028674 -8.154945 15.324118 0.3192187 21.265293 -2.351692 19.094652 -5.5649605 6.288832 -22.373878 4.2305303 8.19941 10.011738 12.042297	(15Z)-3-oxotetracosenoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z)-3-oxotetracosenoic acid. It is a 3-oxo-fatty acyl-CoA, a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (15Z)-3-oxotetracosenoyl-CoA(4-).
71581249	11.260437 22.444077 7.8193846 -11.975267 6.813518 -25.433945 -7.214353 18.821873 0.3090126 16.85488 22.02869 -17.04595 1.0823382 6.878043 5.6742663 -14.324476 6.615862 3.7311192 -36.57269 11.354532 -22.569422 -19.656166 -18.068546 -22.877684 -18.94678 11.45008 5.878604 22.977705 -11.749653 -18.67145 -1.100462 -5.1114993 0.8271092 18.205847 25.205336 12.000441 2.1510272 25.007906 -0.58460283 8.666227 -13.132025 -6.5038104 -3.8864498 -8.844089 -21.96523 3.430298 6.924552 0.9750998 -5.0890875 8.691364 26.320148 2.036192 17.107273 13.704037 19.187347 -10.211937 2.2972448 -2.7617965 -7.772882 -14.232317 5.6085677 -17.093115 7.7559643 19.858643 1.2862637 -0.15142688 7.743328 0.36899835 8.389702 -2.4777558 2.5165424 5.159977 -22.126368 9.314098 -3.26096 3.2545497 -19.416384 11.433031 7.716407 7.085572 -11.647471 -10.461507 -0.7211135 13.177282 3.207269 -2.3344898 12.338051 8.795701 22.482311 -12.354063 -1.6611334 3.4527555 11.250171 1.3398418 -8.333699 -0.0990558 14.962294 -1.5101856 8.114226 7.650845 12.460192 10.636009 -13.57716 -1.5596459 -8.282584 1.4442114 1.5841948 -1.5365297 11.210266 25.69187 -20.87724 -1.7658937 -17.848547 -4.7273316 14.7135935 0.45409238 -5.75767 3.4070125 17.835785 19.021397 27.59863 -2.1708238 -24.096413 0.0067743696 15.393083 -33.95746 32.175297 22.318077 -2.172097 25.29407 19.562057 -5.2352433 -19.06461 20.029123 28.255438 -1.1766913 10.64999 0.6962697 33.451946 16.087694 -3.836134 -5.2184095 5.413971 18.935793 32.03618 -31.657568 -7.5756574 32.003418 -27.02175 1.9332743 14.428618 0.82240343 -26.866426 3.4779987 -6.9553766 5.2944374 18.3658 25.925491 31.215322 -10.80804 -20.038242 6.2797713 -21.849337 -14.722276 15.301656 -10.951297 27.664097 18.87724 -20.514929 3.4449885 8.56048 17.90808 9.319487 -5.291545 -0.34791774 -5.8524055 30.99862 11.57086 -5.351119 -11.755369 3.0996587 1.0301237 -10.098373 -3.3905716 15.513336 3.345755 -5.2974916 -3.2621183 5.851107 4.7349114 14.981614 21.107424 1.139353 -4.214005 -6.2119355 6.8262863 4.9641705 0.009165744 1.2993506 0.20704173 -10.879768 -10.1525545 12.406668 17.624067 3.6537085 -0.8476856 3.4941568 -4.5719175 14.349002 11.977447 -0.7858682 3.9231918 4.5662246 -2.8889337 1.0310359 7.715739 -6.1222763 4.262266 18.059895 -2.7038002 -4.590624 -2.3760166 -12.620405 9.458627 -27.094467 -7.9548945 -7.7437034 -1.2553726 -2.2333562 2.3095255 -0.47626448 14.179877 -7.001836 -9.351306 2.699103 1.3530353 23.89102 -6.505469 -4.610401 -6.9288907 5.388745 -2.1067872 0.3939641 -9.309222 13.009275 3.1078484 3.6566215 -6.561122 -5.920743 5.8666196 17.818388 7.067717 5.830953 0.9640621 -0.91329145 5.0233693 10.083675 -22.07433 -10.368845 -8.305132 1.22964 -11.976373 -4.3301125 -6.1732044 9.628344 -2.849256 8.222154 0.10833582 15.209493 -7.6044793 -3.9340632 3.5546649 14.948591 0.9968728 20.58063 12.792526 -2.1442108 -13.19277 5.7333694 0.011416867 -2.1943889 -5.0370793 -12.245782 -0.23036912 18.694221 -4.2334166 0.8217372 -9.032003 12.323936 0.7103465 21.287058 2.9778702 16.85417 -5.7545605 6.630063 -18.356045 -0.2700649 10.253011 8.076477 10.203773	(9Z,11E)-octadecadienoyl-CoA(4-) is an octadecadienoyl-CoA(4-) in which the double bonds are located at positions 9 and 11 of the acyl group and have Z and E geometry, respectively. It is an (11E)-Delta(11)-fatty acyl-CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (9Z,11E)-octadecadienoyl-CoA.
45934134	3.3526483 6.9821987 3.1354377 -9.52178 1.0456913 -6.519242 -4.299207 6.87957 -6.5779123 5.328088 7.8084354 -9.320205 1.5638405 -3.9576578 -2.0224895 -4.6576047 -0.3318465 7.5602155 -12.687216 -0.3617168 -5.902056 -4.004721 0.33721292 -15.84888 -3.7625425 8.582806 1.128406 11.087952 -7.288497 -6.9289403 1.7763296 -6.888898 -2.6668153 6.96603 10.212359 7.7558165 -5.9404187 17.276009 -2.93308 8.1957855 -2.3835227 -10.688496 -1.5032564 -3.481371 -11.901738 0.5667842 -3.3442476 5.4526386 -1.6163602 9.22177 9.105548 5.4471846 7.9359245 6.601091 5.520389 -9.183979 1.9869974 -0.44532275 0.5949789 -4.6415024 -1.9215982 -13.929788 1.5628562 16.112007 7.2540054 0.6123979 0.4384732 -2.225422 5.079987 -2.9921067 0.14888081 -1.6713251 -5.832921 7.146503 -3.25763 1.1421713 -2.299593 8.817263 2.843042 2.418231 -8.917518 -1.6643945 1.3534098 9.154961 3.1054504 -0.7402207 4.751702 4.83244 16.616537 -8.310834 3.3182325 7.076164 7.4654765 -1.9468864 0.90316945 -1.1606303 1.7864989 0.0668692 6.549052 8.677301 7.0651584 5.0873094 -6.964266 -1.8072138 -10.834132 6.1976385 1.1538852 2.6470497 4.851647 10.655786 -5.592893 5.8522525 -11.14715 -2.935142 1.7001384 -0.6997542 -4.2908683 5.9261565 7.8223457 11.808368 14.889565 4.6719728 -7.315052 -0.8548031 5.639064 -19.27556 9.032534 14.60305 0.07892059 9.070732 14.194795 -8.633677 -5.158331 5.5231466 10.088494 -3.5347235 4.785674 3.8202505 17.570572 0.5437952 -9.448446 1.2725636 0.61871994 6.2612987 14.644745 -20.33346 -6.1501613 13.94795 -11.335379 1.8268142 3.6410224 -0.16775398 -9.896539 3.9101167 -6.158168 4.937725 7.68249 13.83773 19.745527 -1.7789512 -13.822016 3.2272139 -6.6814623 -9.360567 10.328479 1.6259578 8.425288 11.612451 -6.3842673 10.099102 5.59273 11.166728 -1.3233602 1.0139377 -3.5631335 -0.15029052 17.732931 7.096362 -15.252767 -15.410653 0.9386692 1.683327 -6.837604 1.9989586 9.174586 5.6380916 -2.2910948 1.0341249 6.873383 11.004647 2.5898676 16.600414 -3.4236045 -0.51792735 0.2211621 2.51824 2.8992724 8.804863 6.5228844 2.666555 -7.5778112 -0.70529497 4.5582576 4.5094137 3.069306 -9.864737 0.46900183 -0.5081651 0.4851969 1.1290354 -5.045744 -0.20195223 6.8410034 -12.04806 0.2047741 -1.783921 -7.704287 -3.227695 12.131626 -5.43426 -4.31185 8.822165 -6.412874 7.2902203 -23.672049 3.0386882 -7.0240397 1.5066199 -7.93184 9.094791 1.6905398 2.979192 -5.8799863 -6.648914 1.6802613 0.3137963 14.894177 -0.066657215 -7.316898 -0.97872716 -1.6397356 -3.8706207 4.575529 -3.7869744 5.2172356 5.2497044 1.5938603 -2.7212343 -4.9031887 11.395646 8.509369 -0.72591627 -1.6411335 2.2819302 2.5702786 -5.4099855 8.782726 -10.116469 -8.8192 -4.724847 2.3865464 -7.932375 -0.6118838 -5.624224 6.972087 -0.071364775 1.6848966 -7.90082 10.064374 -4.8606415 -6.1675735 -4.461413 0.46835676 2.8252015 2.0743139 16.385118 -5.249216 -5.889219 9.710194 -5.18592 -7.257845 0.16974834 -4.0700064 -2.7973638 11.906747 5.3817124 1.9784374 -2.114711 9.155064 8.072855 9.998511 2.7199585 9.001102 -1.032477 5.240991 -9.120725 6.455396 -0.5916712 5.2292366 6.6952405	1-nervonoylglycerol is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of (15Z)-tetracosenoic acid. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and a (15Z)-tetracosenoic acid.
56655500	4.762674 7.1803436 -2.3499622 -2.0854766 -6.9181485 -8.440494 -6.7410765 -2.145107 4.2465525 7.3610024 4.5845876 -3.6035202 -1.763129 10.777166 0.9596143 0.24941157 10.702576 -3.6842442 -13.675706 5.5377502 -3.455799 -11.36501 -10.665089 -1.1690428 -10.472743 -0.91638637 0.29002762 15.091881 1.5493057 -5.8498073 4.290733 -2.453732 -2.7861333 7.1828585 14.338872 -3.4579618 -1.7882825 6.2376995 -3.0988188 -3.1626277 -5.277835 6.133849 8.991472 -4.539213 -2.8211076 -8.283572 0.5286329 0.206649 -0.74183625 8.239933 9.293602 -7.1171107 5.9563165 1.0600027 6.1641283 5.4960613 -2.1892793 6.5094757 -2.8049471 -0.67374516 5.831275 -7.251248 -2.4882326 16.623262 -4.8898387 -0.16190717 6.5626583 3.66915 4.371783 -4.828762 -4.5011854 5.646059 -9.014549 -0.7002726 3.1259167 -2.388473 -9.556055 12.180801 3.907684 7.8370147 -7.081839 -0.97907186 -0.15724 9.349134 1.6511512 -7.9003406 5.5976644 -4.593097 14.426765 -5.0993176 0.7157097 0.30831388 -4.328955 2.9761207 -6.242439 3.391313 3.2281036 2.6826305 -2.4214804 -4.816191 4.976859 -9.172204 -9.486194 -0.17704162 7.0761175 5.109859 -4.5209045 -9.166807 -4.248377 7.7476096 -4.646204 0.278204 1.3691342 -1.3089213 10.514082 -6.2453117 -0.8735231 1.9894104 8.862011 6.9301786 0.7606976 3.111167 -3.882305 -2.2088537 7.352483 -15.652907 13.218034 5.374865 -3.8836274 8.942705 3.3131604 1.9298332 -13.980383 7.9253182 14.338005 3.145799 3.9996243 3.9068286 11.627646 9.96837 -4.170913 -1.4767389 -1.8083639 3.3796725 5.221324 -8.314818 -5.757474 7.4960303 -8.4181 -1.490349 -3.5114033 0.74116343 -10.483938 4.779832 6.6518993 -2.1576145 7.096874 6.7850547 9.400867 -6.029215 -10.777886 2.039017 -4.7669477 -6.204227 -8.96793 -1.0848099 15.480296 7.372324 -10.48773 -2.345762 1.7854995 9.744869 1.4383837 3.2333217 -5.0131435 -4.9460425 3.8222246 11.406848 -3.2382078 0.6862958 -3.4992676 4.390907 -9.299833 0.028588608 3.4918144 -1.7011311 -5.663496 0.98583066 3.5344841 2.2531142 8.29568 6.3418674 2.7592046 -2.8535805 4.4097986 0.3496871 9.035078 0.94557256 3.9068494 6.0552974 1.2872386 0.29252857 4.012605 10.664482 4.1468043 1.6385549 5.9228387 -0.74795645 2.9374924 5.918148 2.860661 -4.505193 -6.1891303 -8.959291 -0.634339 5.9180536 1.0743738 -3.4280956 3.3720338 2.5215662 2.5646694 -4.5474677 -3.7118106 3.3562808 -3.6750238 -6.1969724 -6.4819584 2.3446662 0.53654814 7.4559164 3.3531277 1.2755744 4.4293513 -0.9782299 3.2328742 4.2215304 4.935336 0.8247301 -6.293688 -8.6047535 -4.3163047 0.77445984 -3.9530532 1.324127 -1.4211764 -2.725319 -0.94786835 1.4279243 -3.8568294 -7.4037833 4.0610967 2.0570798 -3.8787932 3.175119 2.263555 7.3011794 2.452458 -5.467046 -0.38359883 3.658422 -6.4010553 1.3889098 -3.00448 -2.247768 -5.460858 -2.6724164 0.26536945 -0.7444546 5.5671635 -1.0735153 -2.1200871 -4.5512333 -2.6652253 7.4469314 8.023494 -1.1820062 -0.29313487 1.1609734 -1.6479446 -3.1639936 -12.099839 -3.9994645 -2.052146 4.154778 0.83036315 -8.102521 -10.235421 -4.1566973 8.493309 3.444402 4.612177 -2.6978824 16.484404 -0.2653724 -3.5704906 -16.118423 0.92968273 -4.7726574 1.8581436 7.8234982	Klymollin D is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, a eunicellin diterpenoid, a macrocycle, an oxacycle and an epoxide.
70698383	-7.559806 24.333345 14.2061205 -0.9505913 3.2203531 -65.348335 7.152618 -1.3848841 40.1469 13.328226 -2.3854365 -16.745796 -31.198786 22.296333 17.003561 -9.425085 16.96599 -27.53744 -78.41766 37.06834 -18.29601 -48.182243 -36.203476 -16.675745 -30.812263 8.111852 7.956625 19.374159 5.3519263 -19.299963 7.0110974 -5.168057 10.584868 28.579235 55.874043 -0.27191114 -16.047289 33.288105 7.978326 -0.015093021 -37.04401 12.698438 -6.469158 4.3237844 -9.893346 0.81418455 -2.9123857 22.426304 -3.4371915 68.27101 23.20415 -9.943985 32.178894 4.1054616 50.000572 0.9094587 -12.675736 30.750858 -12.14231 -6.809642 13.870061 -24.296183 2.2945445 18.126337 -19.346529 -1.0908871 13.454439 13.160107 -3.038099 -25.716156 2.6953082 15.387758 -31.124386 15.426046 1.3801851 -20.62839 -54.387363 37.62931 -4.603165 7.608124 -28.986942 -23.905373 -16.80157 8.762208 17.256796 -6.389837 30.305973 9.2836485 25.260618 -12.184737 -3.6180737 -1.7868912 -0.95458555 10.212024 -5.027357 -17.018139 28.61584 9.871749 0.28127474 -11.834651 30.737837 -1.9050231 -44.73364 -1.5935876 29.812473 14.211564 -2.0635853 5.0074787 6.363907 15.284262 -23.05398 20.557148 13.913976 -7.3332496 47.81891 -30.700018 -14.975102 15.987819 34.28806 25.678633 31.500467 10.626845 -38.765038 -12.069379 20.284136 -64.541916 51.594704 25.820545 -40.370888 26.446127 -0.52460885 13.148597 -38.351276 52.116684 69.99625 15.5269575 18.185555 -10.719243 48.685493 44.19204 -27.01031 0.386167 12.776948 13.544175 72.613846 -24.020994 -25.749376 52.496643 -40.99709 7.9514194 30.581493 13.479191 -30.869503 12.201274 -0.9701495 20.991024 59.227215 32.90802 63.764946 -14.034497 -59.296047 3.4683702 -27.877245 -1.9983474 19.753237 -8.519794 92.00897 24.329933 -33.83031 -0.097618125 26.128801 35.755726 27.069399 -9.19817 -9.994319 3.1798687 42.04893 39.678455 -9.714169 -5.1329403 -35.22962 7.9258237 -32.37164 0.3273058 4.564618 -12.098732 11.305566 -27.756628 10.322144 -4.280321 21.69819 17.363518 7.622103 22.066982 2.8379653 25.026865 4.9899974 3.387439 6.6947985 7.430238 2.6955411 -5.0376186 17.906013 43.236126 17.915945 -3.936763 -8.980225 1.591262 -2.2138927 26.813553 7.196975 -8.670772 -25.927418 -13.414806 -17.551435 27.543068 -7.5617723 0.9574997 16.63587 -21.145105 -7.838729 -4.1552014 -1.5341573 30.810066 -12.853945 -31.946756 -32.242146 9.14116 16.001972 14.888882 0.96646744 8.058012 9.875672 5.4052777 -8.150218 4.4747024 37.31353 -2.294781 -44.967743 -20.195463 -11.293531 -6.130328 -2.0520852 -7.2389197 28.244787 8.237767 4.6425595 -24.158773 -7.9423513 -6.416047 10.494008 11.022463 -20.819761 18.228699 22.357143 28.846985 -0.49553013 -48.77362 -22.441023 11.991914 -23.905163 -20.739014 9.109238 -3.5313497 7.0925937 -14.563953 23.790558 17.082497 31.122908 -6.299747 2.9681356 3.3102543 3.817225 2.306442 50.210358 47.431705 -4.4146924 -22.707869 24.239342 21.086174 3.4272 -10.898916 6.2286696 0.021900818 32.291473 -29.122847 -19.192474 -14.1818695 39.332836 11.329967 14.910857 -18.835999 57.06284 -4.168618 15.7598715 -47.003174 -8.103759 -12.641651 26.945948 12.967648	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino octasaccharide consisting of alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues and to the beta-D-mannose residue of which is (1->3)-linked an alpha-D-mannosyl-(1->2)-alpha-D-mannose unit. It has a role as an epitope. It is a glucosamine oligosaccharide, an amino octasaccharide and a (Hex)6,7(HexNAc)2.
801	-1.2388083 3.041074 -0.29738584 -0.8629915 0.7418719 -4.7772803 -2.9620028 2.1551564 -2.407149 1.0876338 1.5992628 -2.0145802 1.4224163 3.2335732 1.9851276 -1.8904215 1.6552927 1.4391226 -4.4483123 3.0459683 -3.798476 -1.8193659 -0.4081204 -4.172036 0.40275818 -0.2212469 -0.007788513 3.9546428 -1.652468 -2.9970126 -3.2541192 -2.5124137 2.3470821 0.95804435 0.39346552 2.4638631 1.6688805 3.098716 -1.0672714 3.0856273 -1.5306209 0.2947234 1.8394314 -1.5565023 -2.0091507 -0.89675903 3.7802296 -0.93246806 -0.91053957 1.3736554 3.772482 0.5390736 3.3269632 2.6933146 -0.78942126 -1.9262271 -0.80993575 -4.484594 -3.3016348 -0.10902096 -1.2543855 0.35469055 -0.5304615 0.28471184 -1.5283009 1.8705705 -2.0140674 -0.23848087 0.108444 0.34138727 0.028742746 2.9237592 -1.4973986 -1.0684968 -1.637105 -0.39496544 -2.6392992 1.6340802 2.0798783 4.947582 2.033036 -1.9536625 0.45599914 0.55959505 -1.860883 -0.0011334345 1.6702757 -0.11436349 1.4136251 -0.26309147 -1.1074679 -0.6818281 -0.8968337 0.87332433 -0.33579078 1.1129285 -0.8040459 0.045353077 -4.9429154 -1.235627 -1.806597 -1.981256 -3.7338157 -2.7974322 1.5875933 -0.5640347 2.0284696 -4.1355925 0.79612523 1.283929 -0.031083152 -3.744946 -3.578409 -0.85650444 4.0062814 -2.8651073 4.913475 0.19777992 1.0868051 4.0889506 2.2909133 -1.4369962 -3.9138803 -0.41715336 4.036795 -4.0354443 2.2467651 3.2045302 1.7001451 1.9466878 5.499863 -1.1532049 -4.703889 1.5380168 4.183691 2.1756668 -1.107552 -4.849331 2.3950665 4.375727 -2.379902 0.13110273 -0.1131202 4.040621 6.646279 -3.858509 0.10650569 0.53635406 -3.81281 2.4496307 4.7157955 -1.2579554 -8.541708 -0.27565914 -0.80661917 -0.48868042 3.584864 -0.47202924 1.7489274 -4.585577 -1.9872022 1.3039443 -1.7644848 -3.9722588 2.6901574 -4.2673984 4.332917 1.8902851 -1.5294377 -0.6878583 -1.9072914 -0.40726402 3.8438234 -0.77334833 2.6970668 -2.2281935 1.6602317 0.48869812 -1.5683339 -2.1885805 7.4631724 -0.7360373 -1.9032078 -0.5618237 3.7197266 -1.2956855 -5.01151 2.7056162 -1.3340267 0.55364615 6.6384244 0.32976738 -0.43057796 -1.0574428 -4.8522496 0.44053876 2.8647604 0.21910094 -1.5162092 -2.1937938 -0.69848394 -6.677634 2.3688953 1.3776717 -0.6705434 0.7504341 1.5232784 -0.36940426 4.184298 3.1186962 -1.269093 4.621918 0.77609444 -0.59279805 4.707531 -0.37517035 -3.468549 0.3419379 -0.68774337 -1.9770713 0.94389 -3.2465088 -3.1909764 -0.99440014 -5.860384 0.16965315 3.0522897 -1.6950244 0.53580207 -2.2687323 0.35027847 3.752214 0.8788305 -1.0117927 -0.76999366 -0.6536874 0.7230265 -0.6946307 0.93445086 0.34829336 2.3836813 -3.0689697 -2.7424688 -0.81700224 0.64032394 -2.7356012 1.4611156 1.5537734 -2.1141555 2.1819181 2.4469535 3.4237792 0.27178633 -0.5871625 -3.7101033 0.3240375 3.2825854 -4.3463097 0.9340706 -4.14201 0.2431019 -2.369724 -3.0925665 1.2423848 -4.273067 -0.061204195 -0.63803864 0.3330817 0.7657661 1.1351565 0.64476246 0.15688412 2.339457 7.11619 5.903369 -2.5108829 3.5075028 2.1929626 -1.9014212 -2.0905027 -3.403441 -4.5120564 -4.1442537 2.5545099 2.2967415 -3.1858587 3.2186234 -0.26499528 3.4088206 -1.7678874 4.093325 1.6904168 3.9570782 -2.2324245 0.8479402 -1.3506235 0.47422367 0.71627486 2.3112485 2.599232	Indole-3-acetate is an indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-acetic acid. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an indole-3-acetic acid.
86289813	0.3619556 5.001246 -2.2956593 -0.56807727 -0.2440563 -5.7396545 -3.5594182 0.6039639 -3.155097 1.7032843 1.3646226 -1.2580693 1.6740835 2.8700452 1.7560666 -1.6951363 1.2047801 3.1680756 -3.0184512 4.3753896 -3.1155906 -1.4376433 -0.5685663 -3.6143522 -1.4998758 0.18101361 -1.1999066 1.9359102 -1.4907007 -2.7658353 -2.5266092 0.16498435 2.1696858 3.043367 2.4883025 1.9265121 0.1126571 0.90185493 -0.41804242 1.6135993 -1.048608 1.5283589 1.8738275 -0.4346129 -0.55576396 -0.6256413 4.7359095 -1.7754878 -1.1134669 -0.3490435 3.5965693 -0.11902811 3.083617 2.3926156 -1.299961 -0.3194665 -0.74541855 -3.1657023 -3.7664287 -0.041963074 -0.9002591 0.42862546 -1.0589566 1.709933 -3.2873242 1.577724 -1.9429392 1.6954209 -2.023671 -0.05210454 -0.3733902 5.3783455 -3.5843215 -3.9648113 -1.4459798 -3.0127473 -5.5222383 2.7682416 4.401607 6.145827 2.029455 -2.713646 1.0138519 2.958834 -1.1633245 0.3726703 2.5293365 -0.5588645 3.7547827 -1.6793752 -2.3380227 -3.0590546 -3.10803 1.8521745 -2.0138032 2.3443549 -0.9442369 -1.038606 -4.79984 -1.1732368 0.030028116 -6.3619266 -4.102306 -2.921916 5.32269 -0.8343505 0.17591599 -4.4863033 -1.0392163 3.0144374 -0.018519029 -4.0297832 -3.8936896 -1.9707242 6.60319 -4.291689 4.4180136 0.29533526 1.4575468 5.00199 2.8377612 -3.0488505 -4.759738 -0.25974944 7.3543243 -6.2415504 6.1845818 3.5148826 1.024016 2.4690917 4.3383384 -0.8781262 -6.981139 1.9695232 7.9297156 2.2463958 0.12409511 -5.2437844 1.656036 5.746105 -3.1002924 -0.22541006 0.39429256 4.5029116 7.5085635 -2.9562883 -1.5814196 2.7132607 -4.8581057 3.000081 4.9222035 -1.1535276 -8.072564 -0.15741815 -0.83863145 -2.6423352 4.5855412 -0.88684446 1.1997738 -7.8677144 -0.87064326 1.0599681 -4.38101 -1.6881831 2.2358592 -4.9814053 7.591502 2.810831 -0.73239714 -2.1390333 -3.120193 -1.2663794 4.734184 -0.9225242 3.025595 -3.0441895 1.5551339 2.1215873 -1.956266 0.014953345 6.413479 -1.0046321 -3.665727 -2.074889 3.4952116 -2.747304 -5.0741024 3.1632228 -1.2730496 -0.96785545 9.511757 0.29374292 0.7350936 -1.3885288 -5.09427 -0.41746277 4.6132574 -0.30815244 -1.5623655 -2.0380182 2.2697048 -7.7093554 2.8540554 2.369383 -0.83630407 2.0273902 1.9315674 -1.0785197 3.5520222 3.2771158 0.48832232 6.560737 2.3913593 1.4334656 7.395615 2.3477962 -2.3727229 -0.058874033 -2.5334656 -1.6103127 3.3966384 -7.0106397 -2.456704 -3.123709 -6.622416 -1.6160362 3.5323434 -3.0454657 0.7943219 -2.702532 0.04317902 4.814155 2.7554088 -1.6157529 0.040857434 0.5456837 -0.6609355 0.2346645 1.6320288 -0.3731766 2.8321774 -5.7838755 -4.479433 -0.08984488 -1.0548481 -3.8073256 2.631581 1.8460383 -2.4561796 1.9205519 3.8907065 4.720043 -0.014149651 0.03269525 -3.1490016 1.9865407 4.957131 -5.820961 2.2126946 -5.3834753 -1.6181775 -2.2434382 -5.951858 2.004647 -5.7099714 -1.4973705 -0.082250476 1.918528 3.1109624 2.8957925 0.10146212 1.3923693 2.1537123 7.996489 7.016735 -3.9652526 4.36311 2.1483104 -3.2968564 -2.790399 -3.1246939 -5.9519887 -3.314419 4.0585356 1.8709842 -4.8449774 2.1205165 0.5142203 3.7617307 -1.5649301 4.345433 -0.7097541 4.933239 -1.5061828 0.7242632 -4.3853416 0.518148 0.4934181 3.047955 1.8489587	(R)-dihydrocamalexate is a monocarboxylic acid anion that is the conjugate base of (R)-dihydrocamalexic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (R)-dihydrocamalexic acid. It is an enantiomer of a (S)-dihydrocamalexate.
119058167	4.324232 7.2711506 4.4524083 -7.81469 2.1233943 -8.155518 -0.97457236 7.8138275 -5.007513 8.137307 10.323785 -6.1432366 2.5310943 -3.7461777 -0.260537 -8.57432 2.5244539 1.7879436 -13.580797 3.6937554 -11.794081 -10.902885 -4.808549 -15.508006 -7.126992 8.151935 7.064025 10.443603 -8.726381 -8.436519 -2.6103053 -5.74016 0.2978561 12.577599 6.9645376 9.234935 0.37401387 14.079635 -2.8191028 11.410363 -6.3389874 -5.62926 -0.43879014 -4.310258 -12.405538 0.9833942 3.6489544 0.36583486 -4.0274353 5.671541 12.316928 3.4432878 7.995987 7.031692 9.698232 -3.4495063 5.448054 -0.21254681 -1.0667036 -6.172364 2.954882 -10.158647 5.6797667 11.798194 2.9694648 -0.6782199 4.368893 -0.34441698 3.0238726 0.39306304 -0.23741266 4.825369 -10.146482 5.575662 -1.4575127 0.1965173 -6.902661 1.0615592 3.0998247 1.9491051 -7.6490235 -6.1845536 -2.1633062 5.9339786 4.3213277 -3.0078847 3.7710643 5.611641 11.4354105 -3.1591578 -0.9328244 4.585281 4.8168526 4.634348 -1.8327779 0.98697233 7.5125036 0.066962026 4.9241447 6.7119455 6.2956505 7.071924 -2.877164 -1.6889683 -7.8762665 0.73868936 -2.5558517 0.4457386 5.0602174 14.208883 -10.91468 -2.2477489 -10.322032 -0.3939954 2.790029 0.7371129 -1.6559699 1.3076185 3.597423 9.326762 10.766852 -0.24400523 -9.340052 -1.7486051 3.9260883 -14.272977 11.63159 10.4046135 0.97346205 12.105741 12.512022 -4.7189226 -7.880499 8.340065 8.692901 -1.330535 2.7592227 2.4259286 17.509161 4.204331 -4.4215364 -2.3944886 1.5167054 10.338917 14.541854 -18.560556 -3.942826 12.59034 -10.495976 2.6276302 4.959168 -0.04395812 -8.543219 3.8567388 -5.0956173 2.170951 7.4676185 11.952772 15.13378 -5.4836 -11.566068 2.929817 -8.12464 -9.546263 7.5481515 -2.7454965 8.606936 9.469978 -12.479059 3.0229263 3.2992976 12.0896015 1.077795 -0.14432317 -0.52528596 -4.126383 18.674057 10.196352 -9.453377 -11.858318 5.4134827 -1.4639561 -6.533617 2.7698243 6.7852993 3.8476384 -3.5915618 0.28326952 4.889171 7.0767355 4.6126084 13.010801 0.46882161 -2.4946146 -2.9184525 2.8099205 4.1785746 4.357067 1.7601311 -0.15441573 -9.500836 -5.697444 5.562724 8.38898 -2.482745 -2.6095228 2.3710139 2.338285 5.4427624 4.856186 -0.6248319 0.87564826 3.5695295 -6.29311 2.7778664 2.9407325 -9.428808 1.0322902 10.272152 1.2274158 -1.3929174 6.605138 -6.283466 6.110672 -15.748536 -1.5221941 -2.9492848 4.5057387 -4.863538 3.7453034 -0.2205514 6.151306 -7.86767 -6.677088 2.5526793 1.5263441 11.734254 -1.9910882 -0.45754677 -0.25582072 5.0003047 3.5165823 3.0416095 -4.8738837 6.4091215 0.2918676 3.4459095 -2.7432127 -4.299562 4.656398 10.883378 2.571035 0.6237097 0.5908699 -3.315689 -0.8408028 8.583931 -7.797694 -2.8654506 -3.8874195 3.2056203 -7.0863104 -3.821414 -6.0972366 5.880271 -0.2450178 5.1820326 -1.539118 11.280777 -6.8286 -2.457127 -0.58540064 8.401312 4.3970723 7.2280583 4.7640004 -5.085731 -6.080162 2.7496648 -2.1411073 -4.393343 -0.84092367 -6.1474495 -0.18024422 11.350866 1.6930329 0.6296349 -0.7771671 7.6876855 1.959716 14.301263 1.9392254 8.902502 -1.1886517 2.2663288 -12.312453 3.3408275 5.62285 7.046731 5.9342265	S-decanoyl-4'-phosphopantetheine(2-) is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-decanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-decanoyl-4'-phosphopantetheine.
445084	2.9298632 5.37518 1.2762272 -5.915515 -0.9720629 -3.732872 -4.2400565 3.0744011 -7.2765074 6.1439714 8.094888 -5.8945937 4.1569085 0.07216671 0.6267135 -3.9454365 3.8333354 6.101741 -9.655008 0.7762301 -1.1874481 -1.8117243 0.7360635 -10.3176775 -3.6942863 5.560485 1.418367 10.669927 -5.1652126 -6.0475845 -0.16505696 -4.5750785 -1.7007985 5.425982 10.452517 6.8748918 -1.738987 10.271638 -0.9410791 5.9397573 0.9671464 -8.219953 -1.211084 -1.990393 -8.862224 2.971708 -0.8192543 2.2445955 -2.1367798 4.168901 6.616342 4.6673985 7.031917 6.1155767 2.2400107 -6.260434 -1.0087419 -0.03664367 1.1840338 -4.4167285 0.23584272 -9.264802 -0.60993385 12.089527 3.7172806 1.093236 0.966201 -1.1186302 4.883459 -6.7661457 3.197668 -1.4793609 -4.5138783 2.6985056 -1.3378569 2.142785 -2.2352538 7.2524767 4.0325484 1.479102 -4.5707974 0.08438617 1.9874985 9.20845 1.3564186 -0.6795108 -0.61706007 0.7904316 10.330041 -7.7256184 2.050038 4.436302 8.080926 -2.1345558 -1.1183572 -1.3680893 -0.041421294 0.4081676 3.3499556 4.3346562 3.6516948 2.158005 -5.471939 -1.2740897 -7.4170165 5.8371353 -0.21449514 0.6573625 4.6930456 6.997259 -4.5031214 3.0989473 -10.291005 -4.023743 -1.556769 0.95611405 -4.9487677 6.1747417 5.7428966 9.483166 12.041262 1.7193484 1.4992707 0.46908846 6.547849 -16.642075 7.265545 11.88242 -3.6127236 8.718766 10.056419 -7.339208 -3.9169335 2.265491 7.242035 -3.9948869 3.2415502 1.1374464 12.295299 3.1450992 -4.452048 1.0379558 1.980712 4.538242 8.354122 -15.182139 -4.6076975 9.044554 -8.774273 -0.35911024 -0.745526 -1.9924426 -9.540068 2.904944 -2.5505924 2.1764898 2.1277068 8.521114 14.107775 -2.562617 -11.329476 4.897789 -2.5086868 -5.5966697 7.9315104 0.52422786 3.1052253 9.739222 -4.2194786 6.1243143 2.2594206 6.9181123 -0.34672478 2.9712129 -1.282343 1.3906287 11.705965 3.306039 -8.362697 -7.0166707 0.93885106 1.77529 -4.221246 0.72174984 7.478108 3.8138542 -3.5906744 -1.0995009 4.2099137 7.118484 1.700061 11.441196 -0.46439695 -1.995603 1.6913466 4.292018 4.983779 4.907823 5.7940025 2.2848613 -2.9445026 1.4805206 2.611304 1.1520985 1.845165 -5.841743 0.8868744 -2.7765667 2.3828144 -1.1713989 -4.1482773 2.6331413 5.8821573 -9.934229 3.9870992 -4.317054 -1.9014469 -5.411731 7.5318694 -4.094911 -3.7818577 9.112957 -5.9904013 4.9499435 -16.174139 4.1646056 -6.4677587 -0.35350662 -4.8485184 5.4028454 3.3540976 1.336729 -2.2530627 -4.588817 1.6977819 0.3969378 9.917812 -2.2464137 -6.370494 -4.180976 -2.7309105 -1.6791285 1.8247192 -1.5629746 0.49000633 3.724823 -0.30972838 -0.59003246 -4.6238847 10.643826 7.913185 -0.33359146 -1.5370066 2.3595207 3.313559 -4.6210327 9.170664 -4.606451 -7.5249405 -5.305522 3.2446365 -5.3860645 -3.6178064 -3.382591 2.8226583 1.8186244 4.6800084 -4.877402 7.586845 -2.9339104 -5.126756 -2.7221327 0.77400446 2.7817614 -1.6100186 11.849963 -2.1942763 0.0033844486 6.5647717 -5.1118073 -7.023712 4.4407005 -2.6340294 -0.5258955 7.1707754 6.165642 1.2339382 -3.8848758 7.040014 7.534237 5.964499 1.4341462 4.869194 -0.9180554 3.7808094 -2.5448236 4.202432 1.0507799 2.0092313 2.9927073	(5Z,11Z,14Z)-icosatrienoic acid is an icosatrienoic acid in which the three double bonds have Z configuration and are located at positions 5, 11 and 14. It has a role as a plant metabolite and an anti-inflammatory agent. It is a conjugate acid of a (5Z,11Z,14Z)-icosatrienoate.
163091	-1.0640734 3.9384127 -2.41379 -1.3348073 1.8595988 -6.169262 -8.040193 1.5313191 -2.8018239 0.39892426 4.7120976 -5.3799186 -1.0361089 8.994821 3.8741279 0.5181318 3.468813 1.7955905 -6.6255903 5.114326 -4.0391827 -1.0262082 -2.0924299 -5.62218 0.0035611913 0.7120855 -1.8217014 8.11158 -0.01372005 -3.2440586 0.6698929 -2.6106803 4.897058 4.598117 1.5130758 1.6173208 3.0105119 2.0425835 -1.750927 -3.123589 -4.193418 1.5463561 4.6161084 -2.648682 0.31180403 -4.4884567 6.4711337 -5.154581 0.78064203 2.338138 4.526389 -2.2973838 4.122423 0.8416531 -1.6437919 1.3185557 -5.141919 -1.964227 -5.143873 0.34760362 -0.7666162 0.9600199 -3.4288275 3.790178 -0.57502574 -0.5993403 -1.2737505 2.0581918 -2.356957 1.6776371 0.06586003 2.5849972 0.8936313 0.23204434 -0.23011324 -2.91696 -4.75426 7.8551593 7.586974 5.358392 2.1644783 -2.740148 0.78560627 2.1698537 -1.237332 -3.7797928 2.072091 -4.230969 9.529244 -2.9180946 -0.7068865 -5.832257 -0.30935037 1.1473517 -1.1962277 2.6778107 -2.742424 1.1346638 -6.1809683 -0.30035827 0.050269943 -5.690938 -6.7238564 -1.2345568 5.1247373 2.5171893 -0.26690304 -4.3552613 -0.31294894 3.535719 -1.3382851 -3.6920502 -1.938596 -3.845012 8.159383 -6.9869795 2.8970113 2.5892112 2.6537135 5.838179 0.93803596 -0.853059 -3.3730001 0.62768775 8.253561 -6.9516215 5.812226 4.573862 -1.3599992 1.1539367 2.4490178 -0.4318798 -9.311965 3.5920684 7.721933 6.0346627 0.12349573 -3.2156215 0.86320627 4.816423 -1.4413764 0.35272008 1.7745749 2.3504725 7.364483 -4.1531568 -3.0130694 2.4667242 -6.2996745 1.7072893 6.1373353 -4.102547 -9.003452 1.064907 -0.3841734 -0.73625785 4.225614 -1.0236233 -0.09662987 -6.331174 -3.051683 -0.48948184 -5.82003 -2.2053697 1.1577564 -2.6037345 10.929207 4.468852 -3.9839032 -4.822519 -2.6255617 0.032381758 7.177633 -1.9356983 2.2562177 -4.595149 1.9777257 1.8664186 -5.4628234 2.5475693 5.027689 1.0947843 -6.14155 -3.1797216 4.3125343 -1.4923447 -5.990641 1.9129035 -2.0871072 1.3531668 7.480337 -3.0452006 -0.8398144 -1.3329384 -4.3145585 -1.0316269 3.1969595 -2.897801 0.2514802 2.2171783 5.134035 -8.044606 1.6707504 1.0365263 2.6003304 0.9024499 -0.39931512 -2.462265 3.2258105 2.0965748 -0.89545923 5.0543404 2.0258634 -0.21832153 4.5199795 3.0826235 -0.85260457 -0.06517991 -4.0924206 -2.355065 5.917358 -10.388131 -5.420943 -4.594129 -4.9176297 -1.4503231 3.497253 -6.0683637 1.5737146 -1.1917367 3.121129 6.021306 5.3785114 -0.47432667 -1.3618062 0.58476514 -1.9655577 1.9500397 -1.820729 -0.83122575 -1.1272123 -7.9472957 -5.508237 2.2689734 -2.980555 -2.485353 4.482209 1.0857271 -5.8266654 -0.9504373 2.534055 8.27528 4.0362267 0.033052847 -4.0326176 0.27257133 4.7767296 -4.160933 -0.48993847 -6.21799 -2.164753 -1.4193892 -5.648726 0.75125074 -8.953033 -2.5916815 -2.6226437 1.0813476 1.0056375 5.4044757 2.0290585 -5.678008 0.00047439337 9.22208 10.160964 -6.3771577 2.2667577 5.233553 -2.9696643 -2.1951845 -10.46956 -6.1634326 -4.517031 6.8769064 2.1835864 -3.0187314 1.3021412 -1.6506633 5.616444 0.71809816 -0.47756344 1.8797312 7.09217 -2.8155696 3.4203734 -3.0809424 2.8201365 -0.29011172 0.28163812 4.4910955	(S,S)-asenapine is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have S configuration. It is a conjugate base of a (S,S)-asenapine(1+). It is an enantiomer of a (R,R)-asenapine.
70678859	-7.5479198 8.715148 -12.85321 1.1999052 -10.607623 -13.320807 -12.684088 1.5406296 -0.3048153 8.267949 3.2170072 -21.007559 -1.3520919 22.296162 -4.0056906 -5.374903 7.954754 2.9109268 -22.978115 7.9215784 -13.125475 -7.218183 -13.230636 -10.389867 -9.0155525 1.3066775 -0.31866807 22.878105 -8.632134 -15.2347555 3.1609395 -13.026331 0.013550982 15.183355 16.871086 4.9954047 -1.7548095 0.52024347 -13.75548 1.2306783 -1.0609596 2.463896 3.251221 -7.1573124 -15.225552 -13.679588 7.903237 2.4928415 5.499486 9.284629 15.194652 -4.6948557 9.7005415 7.5943613 -4.366008 -3.4262478 1.521767 -4.396122 -6.7321053 -5.290226 -1.033211 -8.2013 -1.5645459 18.690088 -2.9402418 0.1988306 11.140687 11.895326 1.0149415 2.0116334 -3.2022784 7.1991243 -12.210683 -3.7453353 2.3192334 -9.026942 -12.318765 21.065151 13.096507 18.848934 -0.52557683 -3.8885813 4.1890836 19.586899 0.15481022 -7.4006834 12.864542 -4.929114 28.593416 -15.964158 -5.040552 -5.1629653 2.2040794 0.49784043 -10.117561 15.379613 0.72976005 6.99224 -4.065143 1.7775149 -1.7544262 -8.7658415 -17.069214 1.0227777 8.916456 4.5988345 1.3973057 -5.587685 -7.119607 15.006374 -8.266786 -10.606942 -17.11489 -10.319945 16.725473 -4.114216 2.8383029 4.9648914 12.381132 15.679094 4.553963 -0.42469653 -13.685707 0.84845626 14.01148 -22.592083 25.825243 13.902115 0.18490371 14.711914 19.546791 -6.580347 -18.095507 8.080978 23.037766 0.2043765 8.629791 7.207367 12.533113 13.834043 -7.4139915 -3.8950503 -0.96919304 10.646552 20.526587 -9.512471 -7.5307393 13.609933 -14.138888 -4.053593 6.5490327 -11.576989 -35.094425 7.210473 -0.45317453 -10.082057 12.790238 9.226219 11.045264 -11.8899555 -9.896967 6.2770767 -21.666996 -10.687848 4.0103645 -6.927243 25.411 14.014846 -10.911004 -11.141542 -2.4223225 15.276852 13.97621 -1.2532438 -4.549111 -12.904569 11.486331 19.099276 -13.924841 -1.8244148 3.4148555 4.4010496 -10.85866 -8.7324505 12.839899 -8.072466 -6.6884394 14.415453 8.1035595 6.7367344 14.047836 9.473417 2.614058 -4.7314696 -1.7814397 2.3298018 5.367164 4.0386643 3.9061651 6.4839664 2.2480502 -14.671093 5.4998455 13.430955 4.69843 6.302461 5.622006 -14.119331 6.0026164 2.105799 9.37583 1.7422224 4.3657937 -0.06306449 3.0641806 9.097472 1.6283779 1.8912148 -5.6714926 -5.0690503 5.9898586 -22.629316 -9.005252 -2.3871038 -23.060162 -6.780938 0.08238836 -6.5552535 -8.301289 1.3187013 4.5211816 10.199435 6.277155 -3.6181269 6.0678596 -2.9466689 7.8267365 -0.5566305 -1.0462676 -7.3541446 -6.22995 -13.463435 -6.2478456 -0.45202172 2.0160043 -3.9766495 5.178128 -1.1057799 -10.171919 -3.8804617 19.060171 14.484491 -0.33456898 6.142088 -7.4024305 4.4644 11.761539 -11.007635 -2.8471055 -4.103227 -2.7324488 -6.529533 -18.171314 -2.3526797 -10.418072 1.2384329 2.993501 1.5998362 9.522986 6.9612885 5.4375663 -17.131632 -6.0253253 14.311592 17.592157 -5.456979 5.0655804 8.851975 -3.8475149 -11.923595 -27.952763 -4.6744957 -12.931088 15.317627 16.864885 -7.0910773 -9.989595 2.1864314 18.093153 5.361549 4.4321303 -1.03796 28.357462 -11.870497 -1.1590154 -22.371176 3.9292789 -2.1509805 -3.8922362 11.964644	Palau'amide is a 24-membered cyclodepsipeptide isolated from the cyanobacterium, Lyngbya sp. It exhibits strong cytotoxicity against KB human nasopharyngeal carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle.
70697743	-6.639987 13.571738 -15.753163 0.08696219 0.30441013 -14.790018 -10.361727 6.4661036 -7.867565 9.797039 -0.70856106 -29.10338 -1.9375255 0.36683542 -11.067868 -7.377 4.0148025 7.7671204 -25.185413 1.1231735 -13.382786 -12.106094 -10.019738 -21.901752 -7.3445635 15.885001 3.4050498 19.721638 -13.636065 -16.00376 -3.8232388 -10.584301 6.1951027 18.46431 13.40183 5.484493 -16.307476 5.1064067 -3.8879323 10.0015135 -1.9248649 -2.9346628 -5.024613 -6.061889 -23.124393 -9.259072 -0.25644505 13.252191 2.1502001 15.791054 6.206036 0.19399256 7.4700913 12.583088 0.17199045 -3.2167678 1.7439789 -6.3025546 -5.1993775 -6.0962744 -1.2064492 -2.3077834 1.3143198 13.795294 -5.5610538 -1.9062488 14.522116 18.208748 2.3760636 -1.5854864 1.2174768 10.845215 -15.323126 -7.7582736 5.3297653 -13.27647 -14.264949 21.74974 15.471651 20.323618 -0.8301742 -20.761108 -1.5889866 24.101715 6.3929 0.56817836 10.825798 2.1979792 24.846558 -17.621187 -1.6409849 -1.9078462 2.7773235 4.5260806 -11.9915495 11.046709 1.464562 -2.2186823 -6.7582173 1.6832738 -1.1886343 -7.5735326 -26.490326 -3.6038382 19.459507 2.4329169 5.678283 -8.536918 -0.70711803 29.290472 -12.203284 -7.507329 -19.730059 -3.6598299 22.0789 -7.7788687 12.869979 1.395252 13.287556 23.11676 11.586594 -1.9928961 -26.910109 -9.002834 19.484396 -28.246754 33.57506 16.201433 4.672523 22.51872 27.240793 -17.639847 -16.881351 18.52251 30.112623 2.877781 12.905079 4.604541 25.802935 18.41328 -6.5743685 -12.090683 1.4256103 22.35791 29.000483 -11.882506 -11.345441 23.374233 -19.623987 -0.80735064 10.057756 1.6226133 -35.097584 -1.7182583 -3.9341424 -3.3753495 32.465687 12.157904 22.781187 -19.866737 -21.50923 6.5044 -28.621513 -14.089306 11.647779 -13.4496565 31.067965 21.06475 -16.76656 -10.599257 -9.116587 15.716103 16.261847 -7.5131574 -0.34803593 -13.732514 14.439895 25.925344 -16.216509 -5.1448174 3.7289422 -1.752724 -16.353054 -11.064261 19.391874 -9.536546 -3.323991 10.886586 18.545988 6.566373 23.388111 20.436773 6.998282 -4.050905 -16.012794 13.133941 9.619079 11.520153 4.540598 0.82339793 -9.0867 -21.28023 11.426065 21.068367 2.2670016 -0.22758538 6.187003 -5.9269185 1.6567854 7.7528095 8.593228 7.854273 12.789503 -10.867802 19.343016 6.19256 -5.3304214 -5.4678197 -2.4539332 -4.1435523 12.530466 -20.718014 -16.630566 1.5085849 -34.80262 -8.219613 -0.052665938 -13.257584 -15.066251 0.41618648 -2.639811 7.3877125 -4.553341 -5.441392 -1.5533063 4.4577217 21.893772 -1.3406689 4.9880333 -3.6931357 4.763318 -11.893589 -10.242222 3.094107 -2.493396 -13.534957 8.14934 1.1182976 -1.344755 8.053103 31.063541 7.4946003 -14.262078 10.65126 -8.3197975 14.165883 20.206755 -23.26527 -6.7569814 -15.983244 -4.5862236 -21.74858 -19.487366 2.4343593 -9.348867 0.25724995 2.0615265 1.8208432 18.120367 2.5262458 -7.1876125 -6.715799 -1.6624478 16.199173 13.354262 -4.144482 1.2233744 -0.94540197 -2.6274638 -18.055702 -28.242561 -13.640106 -11.204302 1.9125986 21.081459 -13.988455 -4.8136244 3.4826987 26.298626 -0.7443477 7.726025 -11.600259 25.468502 -1.4260186 3.5317123 -18.095634 19.943615 -5.2829723 1.9962512 16.838545	Epichlicin is a homodetic cyclic peptide containing L-Pro, D-Tyr, L-Ser, L-Asn and L-Gln as the amino acid residues. Isolated from an endophytic fungus, Epichloe typhina, it exhibits inhibitory activity toward the spore germination of Cladosporium phlei, a pathogenic fungus of the timothy plant. It has a role as an antifungal agent and a fungal metabolite. It is a homodetic cyclic peptide and a macrocycle.
131708298	6.0914717 8.236699 -0.66109025 -3.4592936 -2.3966107 -4.9524 -0.18252525 4.6018076 2.6039293 8.74518 11.515012 -6.6963396 -1.2049608 9.821124 3.26308 -2.4136157 11.751969 -0.5046747 -13.464799 4.351386 -4.5785813 -12.222362 -10.028573 -0.6656827 -9.584651 1.5597298 -0.92228144 15.099549 -3.0126157 -6.8472733 0.37897548 3.2590773 -0.3857705 5.041149 13.372352 1.1532333 0.838301 7.378863 -4.2700257 -2.7724292 -5.423693 3.754458 7.0564427 -8.232658 -7.456913 1.076844 2.9052248 -1.3377022 -1.681694 2.2951996 8.762973 -6.131743 5.7468257 3.3897665 6.2500243 5.0362844 -2.8029802 4.6055155 -5.0528507 -4.4076347 7.917436 -7.6333914 2.0221906 16.300493 -3.9332044 -0.8555485 2.4143054 0.9435043 6.8019958 -1.9484149 -3.523196 3.2330787 -13.613728 2.610848 4.192994 -0.9999114 -4.0958214 9.679259 3.1807039 2.3675804 -4.500215 -1.9433553 -2.2041664 5.493245 0.13081029 -3.760922 7.0160007 -3.53411 12.556356 -4.6744337 1.4048076 -0.36397687 1.2924298 1.1191758 -3.2578518 5.356369 5.251128 0.9388409 1.3922321 -1.427193 6.603383 -4.764199 -8.812946 -1.3214839 1.0765169 3.7473817 -3.653684 -7.376111 0.2827498 11.538304 -9.304578 2.9988008 -1.3914984 -1.1231804 7.6325555 -4.4230666 -2.178294 -2.9439502 5.2753954 9.231504 5.880043 4.188075 -7.342928 1.9253561 6.905242 -13.940199 12.408462 5.8546886 -2.26952 11.4005165 2.971288 1.6933119 -12.792272 6.4633083 13.343165 1.9151224 7.4843984 3.5822968 15.229703 9.280314 -4.7001433 -0.31859145 -1.8971741 5.9005322 5.3002768 -14.0836 -6.3223314 10.885781 -9.900531 2.2628274 -1.5124478 0.33857074 -13.322123 3.402142 2.9222631 1.0394101 8.205039 11.305147 12.709383 -6.6456947 -6.846875 2.8833554 -10.670938 -4.353946 -5.727114 -2.1299374 12.619809 4.5861855 -8.077039 -2.7627182 5.0009413 10.32211 1.3346694 -0.8087623 -6.085047 -4.7668605 6.2153387 6.9242334 -0.42491037 0.24527425 -4.776909 1.8538107 -8.341452 -0.55389404 8.178281 1.0769389 -2.5695891 0.9202833 0.2048904 -0.15546003 6.7382565 10.195736 5.85059 -6.9967146 3.0726988 2.613721 8.39324 -2.7774582 -1.8360449 3.340549 -1.9402919 0.4302649 8.200473 10.494827 4.3275275 4.2482505 3.3272126 -0.20457284 3.9313638 8.404116 -0.013905048 -0.4277546 -4.6573253 -7.271846 2.5927615 -0.010586172 0.7386513 0.15380155 7.4479055 3.1935062 1.0100462 -1.6236331 -4.8765364 2.0960665 -3.4537568 -6.590652 -4.8104057 2.3699298 0.60640335 4.0507007 -1.8048849 2.2767863 0.1053191 -3.8938699 -0.12198893 1.2737173 5.865977 -3.5749 -4.7411947 -10.332371 -2.2781508 2.765934 -3.8968132 -1.1233205 -1.4886137 -1.5128386 -2.7430587 3.0520146 -1.8162678 -2.797641 2.7915297 0.92128277 0.033931717 1.7634366 0.60636425 6.576641 3.1978676 -7.629994 0.20540331 -0.12441485 -7.421003 -1.8718503 -5.02799 -1.301424 0.56977403 -3.0715022 3.9348018 -1.8548927 4.6302667 -4.7506976 -0.63683987 0.16186309 1.782762 1.221921 8.099695 3.7560334 -4.6789374 -3.9577885 -1.7150156 -2.43287 -6.5478272 -3.1956553 -6.2359786 -0.13347831 1.5323317 -8.001038 -6.536129 -1.8903272 9.857503 3.7114305 5.8297935 -4.1698294 10.706458 1.8171357 -3.1382494 -11.268923 -2.0893776 1.7895048 4.2233853 7.6168785	Peregrinol diphosphate is a diterpenyl phosphate that is the 15-O-diphospho derivative of peregrinol. It is a diterpenyl phosphate, a labdane diterpenoid and a tertiary alcohol. It derives from a peregrinol. It is a conjugate acid of a peregrinol diphosphate(3-).
40490678	2.8840992 7.5319057 2.439187 -5.585144 -3.314015 -6.151861 -5.792584 2.9339683 -8.311074 6.7736907 10.299878 -7.3395634 3.0890892 1.4184012 0.53734744 -3.7016194 2.3703434 4.248808 -11.507807 2.0651798 -4.542626 -3.9657977 -0.57878155 -10.115058 -4.9127913 6.801238 2.937942 10.468146 -5.1234245 -7.806533 -0.7928206 -7.0130105 -3.4418862 5.4813313 11.22373 6.9631314 -1.2889471 9.588424 -2.362959 7.1020703 -0.19951066 -8.403773 -1.1872033 -1.7610493 -8.60842 3.112328 -0.43206373 2.604099 -2.9941506 5.0868793 8.4768305 4.718007 7.3755097 6.6037803 3.7214594 -4.7355766 1.0221846 0.78218406 -0.445536 -4.292551 0.21815518 -9.8543005 0.4151249 11.287824 2.7391949 0.30313995 3.0639734 -0.9197889 3.5233204 -7.1527147 4.0066953 0.50711375 -5.565898 1.5378468 -2.7070863 3.003022 -3.2786198 6.9386806 3.5055242 1.6720794 -4.667691 -1.4535223 2.5143242 8.584158 2.6415384 -2.4322302 0.6544747 1.8683858 10.160114 -6.1072965 1.8963034 2.3051496 6.4198704 -1.8917229 -0.98321104 2.2637575 -0.12087764 1.2752272 0.9965496 3.3878002 4.964835 1.1219583 -6.1557274 -3.2379367 -6.594985 3.2070913 -1.5336487 2.213841 3.8852828 6.370608 -4.8162723 0.0110935625 -11.13963 -4.304766 0.29214227 1.1273834 -6.041768 5.8085546 6.4528136 9.093345 12.027439 1.4493562 0.031858757 0.90881014 6.3625216 -14.803074 8.121866 13.371798 -4.4047685 8.469896 10.363046 -5.4888663 -4.9473157 2.405643 8.000675 -4.4611583 2.2783864 0.1353722 13.328388 2.1351924 -3.755466 0.022308424 2.1268768 5.990041 9.301037 -14.705861 -2.550953 8.253075 -6.7696342 -0.06866603 -1.1501366 -1.4728101 -11.576419 2.4735234 -1.0703555 1.5992496 2.1106067 8.704795 13.432966 -2.6780062 -11.057907 5.470531 -1.4274362 -6.5926857 7.7383113 0.42518875 3.6044536 7.646737 -3.1137974 7.086776 0.6014678 8.839476 -0.34591419 1.7514908 -1.7277414 2.178213 12.197241 5.4376593 -6.455824 -8.339458 0.77463806 1.7676756 -6.010424 1.6898583 7.2371035 1.8404623 -3.2622364 -0.6915726 5.173391 7.766182 2.6046426 11.702447 -0.12928423 -2.652675 2.2168632 5.3905883 4.9508224 4.7478843 4.0300026 1.0119382 -1.3467741 2.2822058 3.5885937 0.66244376 4.202454 -4.800247 -0.06540816 -3.3695621 3.1097705 -1.5105637 -1.4523038 1.1898217 5.913108 -7.2263455 3.1826704 -2.1930792 -1.8496685 -5.493318 6.9188356 -4.1546154 -3.0656347 7.462925 -4.474675 4.755942 -15.7437105 3.374712 -6.56563 -0.28119516 -6.099226 5.9200435 3.739631 1.6347319 -2.0225616 -4.274463 4.5327163 -1.8979468 9.776108 -2.8385777 -6.9800835 -5.0931706 -1.5994589 -1.8656919 1.9574374 -3.5125954 3.592077 4.102465 -2.4992518 -0.23058984 -4.3529196 10.064706 9.122671 1.7457948 -0.79531646 4.4297814 2.802966 -4.886583 9.07288 -3.5593152 -7.8139596 -4.199806 5.374228 -5.239688 -2.7869205 -4.02753 2.1831946 3.418725 5.671056 -4.0441594 8.9948845 -3.8295102 -3.6108143 -1.8458874 -0.74878514 2.4536107 1.4738201 11.938993 -1.0051205 -0.6692542 5.985255 -4.2232203 -6.716795 5.279898 -3.141079 0.6879759 9.344028 5.9896116 0.12225741 -3.2157679 8.070688 6.7586093 6.899375 1.86547 6.688174 -3.8336136 2.5331244 -3.690873 1.2076365 2.0040507 2.492477 2.8999124	(5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoate is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoate.
152239	0.49830812 2.2593858 0.09217626 -2.3034453 -1.7391444 -4.2875056 -0.71112466 2.4363465 -1.4921088 2.4606547 1.2777208 -3.0002017 0.2719087 -3.3103504 -1.7728221 -3.7477345 0.5247346 -0.4274748 -3.1892836 0.8468492 -2.1078012 -3.4198742 -1.8988839 -2.9929478 -1.0049924 1.8668165 2.1613245 2.4060931 -1.9133642 -3.9292214 -2.199141 -3.0796556 0.7640565 3.096219 1.1972483 1.161598 -1.2804632 2.5808382 1.4000232 5.5981073 -2.3584428 0.43805003 0.48400536 -0.69863105 -4.329938 0.9807093 -0.778497 1.2601812 -2.4583251 1.1755333 2.9075098 0.5971843 1.3765744 2.89234 2.142187 0.49863666 0.9949301 -1.6525018 -0.6119519 -0.8772898 1.1419064 -1.4244573 0.5937466 0.3052075 -2.5018997 1.6941223 2.5144124 0.9676867 1.2902626 0.39073938 2.316663 3.105769 -4.1527557 -1.0204613 -1.7870193 -2.1206315 -2.2674618 -1.0435547 0.3959535 2.4302561 -2.235642 -4.0709476 -2.3506303 1.6317439 2.3410542 -0.82913446 -0.5819684 2.6548347 0.18129988 0.38170636 -0.93793523 2.0530336 -0.18382072 2.7186737 -1.6326025 0.4337656 1.8134719 -1.5745922 -1.9405377 -0.6511867 1.8339058 -0.6199218 -2.2674146 -1.9004301 -1.7195646 -1.0757593 -0.48676968 -1.610092 0.54669523 2.4403353 -0.41056424 -0.3711433 -2.8358283 0.73647827 1.6191801 0.31515175 2.647327 0.8148913 0.7632184 1.9850864 1.3806878 -1.3333563 -1.5651221 -0.8553908 -0.34751558 -2.1038961 3.4896746 3.3559108 0.85669935 1.1374208 3.6002686 -0.48805577 -2.9059248 2.246428 2.0947032 0.24972516 0.10896454 0.461469 6.0755286 0.8825929 0.06490653 -1.0900818 -0.4847073 3.3392992 4.07 -4.445294 -0.9537337 2.8895056 -1.2612879 0.7084926 0.45774865 0.54241115 -2.9608343 -1.2083235 0.53860056 0.48068827 4.4267316 2.0751936 3.7024562 -1.1421957 -5.7170157 0.93612397 -0.40228257 -2.9213412 1.1747868 -3.7994723 3.9762287 2.5167322 -3.4311757 0.88640034 -0.62569773 1.8025746 1.4496909 0.62168884 0.7030489 -1.3525019 3.5461786 3.6339784 -1.0841353 -4.2874074 2.828245 -0.99123776 -2.9396427 0.7711404 1.3964789 0.083434895 -3.1978254 1.162657 1.2109551 2.026692 4.1844983 4.0418525 1.3150382 -0.84013844 -3.498315 0.93938863 2.6384273 2.1609607 0.71168554 -0.7534615 -4.4435368 -1.5149313 0.81458265 3.2259316 -1.1287403 -1.7008417 2.2496672 1.7452052 2.3003864 2.6115541 0.32642072 0.8093895 0.68513626 -1.2710254 3.4134269 -0.6059134 -3.4425263 -1.8961633 2.7641318 0.7996483 0.8855414 2.2221713 -3.4988322 2.0750399 -5.065842 1.0272427 -0.14785017 0.6548921 -3.1414664 1.265929 0.25787863 1.3107316 -3.7146308 -1.9681326 1.1547598 1.6804918 3.827772 -1.8302485 -0.24390365 -0.66258615 1.7646577 1.1171697 -1.2474313 -0.36559367 0.35889304 -3.3764248 0.7248826 1.4047867 -1.0192637 0.731339 3.7851307 0.55557597 -2.2169983 1.5563734 -0.41206104 1.6806223 2.9784398 -1.9307805 0.36836913 -2.847175 1.0831022 -4.3024535 0.12031316 -0.9017571 0.3719328 1.0248728 0.53479767 1.0149287 2.4778519 -2.3868492 -2.4499314 1.7176658 3.588866 3.0930686 1.2051523 0.53426605 -0.02695543 -1.1809053 -1.6688948 -0.7790919 -1.8452265 0.51771003 0.14652525 -2.2755103 1.5311447 -0.73918355 0.61602414 0.124250904 1.0410355 -0.919675 5.485171 -0.29384953 1.2861546 -0.6714952 0.23164174 -2.693849 1.5139424 0.4272747 3.0292284 2.4933345	2-oxoglutaramate is a 2-oxo monocarboxylic acid anion. It has a role as a human metabolite. It derives from a glutaramate. It is a conjugate base of a 2-oxoglutaramic acid.
102397	-9.443606 6.7127323 -12.862719 -3.9522216 2.6143947 -22.862822 -18.339289 3.6978445 -7.461528 10.636483 20.88773 -24.478 -0.0046097413 22.546722 20.252172 -2.7923677 8.93296 -2.7984996 -33.491238 13.347897 -15.182962 -6.7712593 5.946631 -11.868265 4.238972 -4.6640058 -3.0928168 16.712217 -14.343625 -12.597192 -7.43819 0.21369553 5.9488554 14.679219 -5.7381287 14.757465 -1.6027259 9.340216 2.9689488 -2.8179305 -5.9651623 5.747468 -0.80663794 -6.0761766 -2.3315523 -5.779469 24.3964 -16.056376 -5.243466 18.412077 12.56379 3.7353039 11.458299 10.273059 -1.0844887 5.58111 -20.938087 -2.9560287 -12.983465 -4.8327603 5.8348117 -2.8865933 -1.9314864 -0.563216 -9.822639 1.5191202 3.166052 7.378124 -3.3425639 8.913885 10.810388 -2.8460424 -4.7507734 2.8736172 -8.437579 -8.663868 -16.918627 18.698633 26.482822 26.5413 7.9685044 -13.888081 -3.848684 7.6986327 -4.28915 -3.0942967 -5.133397 -1.4902674 21.44861 -4.817875 -2.5454295 -14.365566 -10.289648 4.05673 6.8219733 6.767858 13.451709 -6.8559976 -13.771638 6.5207906 -13.534707 -8.990861 -20.031591 -0.22651237 13.073012 -1.6611193 -1.1904665 -14.862414 7.617457 2.7386546 -24.89018 0.09664588 -6.1315975 -7.734511 15.605437 -6.2082696 8.757622 2.7418413 -2.8040485 22.663134 10.950591 -5.7004514 -12.958968 -14.841872 23.76695 -9.57299 14.825679 12.025603 -3.2386348 8.866344 9.982104 -1.1244097 -14.044325 5.148586 12.494702 2.6478863 -1.6373879 -19.847279 4.7993846 16.32707 -15.259633 -6.5732946 -2.0554776 3.1839468 30.11156 -10.136344 -11.926348 5.593372 -15.455235 0.2102241 25.793999 -17.377457 -20.831085 -0.514976 -5.040809 3.585779 11.180265 -0.6886691 0.8760223 -12.09076 -2.3295562 -2.493872 -15.333643 1.7811239 19.906046 -8.708906 22.46905 7.442016 -8.875389 -14.271226 5.1143417 -0.19496149 17.698778 -3.8509042 7.650785 -0.6425785 18.582943 7.7285957 -13.890155 0.53071374 13.955618 6.6251383 -13.010387 -6.212647 10.486006 4.4766846 -15.731635 9.790602 -0.92898154 2.0854368 20.96838 -0.2716562 5.7763443 0.79399776 -16.002167 -7.3832717 9.580143 -2.304819 -3.716454 -9.91989 0.6443573 -31.86836 10.356604 8.602953 2.6395707 7.8412356 -1.0991247 -4.96363 18.461313 12.565009 -12.123995 23.253674 1.563312 7.5964274 12.620755 4.9641294 -2.2769473 10.228243 -6.8847246 -10.277411 -0.62443614 -23.646309 -16.088371 -5.0756106 -13.185509 -3.791035 21.04932 -5.7022243 9.146841 -9.405697 6.898047 29.3739 3.7751305 -4.01815 -8.7878475 4.202953 -5.4885373 2.597397 -0.13991378 -5.3959494 3.767847 -17.467838 -7.67258 2.618896 -5.5706806 -3.2084098 18.201365 -6.3639207 -7.3165197 8.015243 -1.1144481 18.998182 15.395512 -0.116648324 -17.750425 -0.09936744 5.807914 -10.464639 4.815229 -13.875057 3.1880717 -12.2782 -7.5843697 11.912808 -19.58587 -3.553309 -4.753393 8.326437 -1.9061196 16.681374 5.077748 -8.515648 0.52937335 30.379658 26.611328 -13.341908 10.237297 13.35563 12.248462 -3.632684 -24.046606 -21.597221 -11.935566 20.006248 24.475693 -16.477362 18.832872 -2.7303176 17.218405 0.89171445 7.633734 -5.5645914 19.863775 -8.011533 3.6483488 -8.729387 1.610784 4.3141785 9.919357 9.113805	Durazol blue 4R (acid form) is a naphthalenesulfonic acid that is the free acid form of the dye Sirius red F3B (the trisodium salt). It has a role as a fluorochrome and a histological dye. It is a member of naphthols, a member of azobenzenes, a bis(azo) compound, an aminonaphthalenesulfonic acid, a secondary amino compound and an aromatic ether. It is a conjugate acid of a Durazol blue 4R(3-).
4735	-0.7376679 6.7187743 -4.137223 -5.788685 5.4616876 -8.519387 -10.324503 6.432995 -8.760459 6.4216566 7.125448 -10.740377 -0.51035947 1.2470462 3.5939898 -4.8559704 0.03207399 2.0330257 -13.297377 2.928554 -5.3901453 -0.89642704 -1.7238373 -10.754247 1.1250454 3.388002 -0.584077 9.952665 -5.2624555 -7.73341 -0.52212214 -1.4272844 2.1292546 5.0657244 1.2088753 3.390947 -0.18390547 7.1618423 -1.0288894 1.0366032 -5.6526055 2.3528671 -1.2044258 -4.539793 -5.384986 -3.6096582 5.150819 -3.5100849 -3.5681567 5.654161 7.7728724 0.98628384 4.403865 1.2672861 -0.5225935 -3.894089 -4.126757 -7.7481318 -4.468314 -2.247414 1.4836047 -1.51152 -0.41119906 0.56828696 -0.5927123 2.1561234 0.6735549 -2.181493 -1.0168736 4.094711 2.1968918 3.077736 -4.865732 4.1764297 -4.421845 -1.3243896 -5.237352 3.8183496 5.0187926 8.801326 0.030812219 -5.533192 -2.7385845 0.9271678 -0.42914486 -2.2049897 1.5835874 1.0890679 8.686595 -0.76701325 -2.008928 -4.4289136 0.7260332 1.567945 2.2262022 -1.6188647 0.26072937 -5.678644 -4.129321 2.7408462 -1.191862 0.31887114 -5.644148 -2.0218818 2.9406824 2.012025 2.8885286 -5.609458 1.1237688 7.7017894 -3.6249716 -2.228587 -7.964074 -0.054269917 9.150542 -3.4302151 7.862967 3.2770495 -1.5968616 8.404211 3.9194949 -3.7904487 -5.002032 0.20174515 5.6282525 -10.202771 8.580334 9.31562 1.4981408 4.074783 11.131637 -3.473391 -6.0747705 6.2107735 4.7318025 1.9739798 -4.2503743 -2.238582 3.9473884 3.5658808 -4.040854 -1.4690318 2.0314386 3.6264124 11.576237 -9.64691 -2.4783564 6.453357 -9.145834 3.5899649 10.462485 -2.3339484 -5.857466 0.7163286 -3.1463358 1.6749234 6.3524346 2.8814073 5.759904 -7.0600123 -4.077637 -3.7374928 -3.4684117 -4.17283 10.579178 -4.08027 10.390241 7.200921 -5.5505853 -1.6950319 0.4678152 -0.25450298 5.7101135 -1.6093132 3.683124 -4.2518835 6.4503617 0.25449467 -9.548818 -6.237944 8.583095 -0.17726657 -6.224841 -3.52426 5.584114 2.6964047 -6.337848 1.2425336 -0.34825855 3.23407 9.826411 0.5087549 -2.614252 0.28499347 -8.376358 -1.5563111 3.3116112 3.189534 1.8484454 0.44522908 -3.1935298 -10.959718 0.204976 4.0796885 1.7570381 -1.3579583 -0.025266295 -0.50888574 4.467145 3.0073848 -5.488527 7.0650196 4.504007 -2.260393 6.6521897 3.8800802 -4.6106544 4.328327 0.80018747 -2.97286 4.179586 -8.047308 -9.714731 -3.2513056 -12.34129 2.9938164 3.043459 -3.4614577 -0.40354145 1.1012212 -0.24018133 9.137175 -3.6466575 -3.6037993 -3.0456567 2.8995857 2.9257276 0.46309596 0.36348405 -1.6563854 4.057303 -2.7379324 -1.6962465 -0.4825493 -2.5534544 -2.8212714 6.515146 0.07355422 -3.4383118 6.7188554 4.9972286 4.5711527 5.850903 2.3696022 -5.0714407 3.047356 3.4303987 -8.406228 -0.49322098 -8.371857 -0.3405434 -5.1138744 -4.379654 0.34384662 -1.230551 -0.6208737 -2.0958617 2.98166 1.7929568 2.4239051 -2.968216 -2.6361694 2.7731328 5.174345 10.476292 -1.2517068 0.965944 1.5047705 1.0092582 0.47100323 -4.399988 -9.925358 -4.679584 1.4977263 4.9740744 -2.9301789 4.646854 -1.3386017 5.456668 -0.5938171 3.2736487 1.535899 6.2580013 -2.4495647 3.98211 -6.21476 3.2717617 2.4966683 4.4967947 7.806071	Pentamidine is a diether consisting of pentane-1,5-diol in which both hydroxyl hydrogens have been replaced by 4-amidinophenyl groups. A trypanocidal drug that is used for treatment of cutaneous leishmaniasis and Chagas disease. It has a role as a trypanocidal drug, an antifungal agent, a NMDA receptor antagonist, an anti-inflammatory agent, a chemokine receptor 5 antagonist, an EC 2.3.1.48 (histone acetyltransferase) inhibitor, a calmodulin antagonist, a S100 calcium-binding protein B inhibitor and a xenobiotic. It is a carboxamidine, a diether and an aromatic ether. It is a conjugate base of a pentamidinium(2+).
50986180	14.511263 24.428234 5.258698 -11.398688 1.8051828 -32.554546 -7.8926487 16.216944 8.814944 21.419992 21.057472 -21.274462 -5.0794606 16.965675 6.953512 -7.895973 14.368863 -5.3643928 -40.8546 18.219845 -29.440287 -27.87944 -26.634361 -17.92571 -26.845762 10.90227 7.526386 31.503008 -8.324771 -21.318478 0.39108303 0.0388138 -0.18997866 22.968727 31.812866 6.870949 0.5560859 22.375454 -7.177955 5.1404934 -20.651367 -0.038350806 5.5760913 -8.020167 -19.83166 -1.2917626 10.784321 0.50711554 -5.1358967 15.351309 27.27949 -6.75816 19.609606 6.9644437 23.208729 -0.3812249 3.0669723 5.356829 -10.794014 -12.436778 12.120153 -19.451414 7.325723 24.5872 -7.818911 -3.8375304 11.251984 8.225661 6.3297057 -4.4301434 -5.6869345 11.985473 -27.515253 8.082479 1.3337238 -3.8820636 -24.042494 15.067176 9.085742 10.042079 -12.5602865 -11.871998 -3.6804662 15.661917 4.728878 -11.477407 19.85054 4.643901 27.877779 -12.40083 0.74962515 -2.5429587 2.2190316 4.515904 -11.470912 6.414958 14.888884 0.41924733 0.8617174 -0.2590236 11.769063 1.8071108 -19.64165 -0.83886445 5.7479696 1.0179114 -9.134708 -7.7852936 0.5490216 30.080202 -28.156807 -3.4042573 -3.8441195 -2.3921885 23.776175 -8.193517 -3.5035634 1.3866619 21.549465 20.213766 23.41061 0.34911495 -30.850346 -2.2914402 17.606745 -34.332188 39.302032 20.908457 -9.376567 26.458559 16.85914 3.109383 -27.321732 21.871456 32.98704 2.9307096 14.2450485 3.0749364 34.387543 21.958797 -8.054816 -4.785797 5.4192133 19.834146 29.143148 -24.779655 -11.754675 32.164936 -27.275942 3.255007 12.79096 0.050299734 -29.720957 3.1207592 -0.30036807 1.33294 26.02065 24.975637 28.897797 -13.380478 -22.153425 3.282413 -26.841047 -15.300023 -4.195111 -14.536357 37.994644 14.917227 -26.122921 -5.1062665 5.3528466 17.33138 11.906065 -4.1988373 -2.461653 -11.16806 25.14687 22.134901 -2.3956168 -5.449953 -1.5089974 5.6067653 -13.716219 -1.6012843 15.41423 0.80268836 -2.4239585 -5.9620767 7.8421917 4.6440363 21.65561 20.538872 6.053737 -9.831529 -4.670123 8.239901 8.475656 -1.9435948 -0.16896176 3.33217 -4.2448936 -7.972244 17.661968 25.134672 7.800948 7.865345 6.6353703 -3.2408223 16.063698 20.187979 4.6099634 -0.13940087 -9.057751 -1.3889856 -2.0291333 15.632974 -2.4480946 4.6972423 12.114534 -1.972441 0.53106254 -16.481272 -11.730213 8.808573 -17.017458 -19.689886 -11.157087 1.6615677 0.6120483 5.115981 0.90081847 12.301549 -2.8604045 -4.5500665 4.107095 4.974349 24.0448 -4.106258 -2.6913383 -12.813339 0.29349574 -0.6934335 -4.816487 -4.445173 9.224959 -0.8618758 0.45468313 -2.6961856 -5.8877063 -8.210669 17.492542 8.585579 1.8309953 3.7876902 -1.5541898 17.01951 8.995342 -24.229294 -5.4355516 2.2151675 -7.1469355 -5.9665675 -5.6507797 -1.5457156 4.0727 -6.6810265 7.8933396 1.6435709 15.645839 -7.489942 -1.4071045 3.2582936 10.555319 2.9631748 33.266983 5.13255 -0.2177773 -16.721373 -1.1977494 -2.5150187 -3.3651552 -11.285309 -6.550798 1.1094713 15.036016 -18.218313 -13.10573 -10.716475 17.43165 -1.4725609 18.610315 -2.2594528 29.18921 -7.5405006 -1.8614614 -30.800928 -2.0417511 6.115084 9.015992 12.08626	(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA.
70788967	0.08488245 2.4876997 -0.15606952 -2.7362108 -1.0181056 -3.8501048 -1.3265436 1.2040629 -2.958353 1.3209031 2.0723767 -6.0314903 0.052109033 0.64743775 -0.6730618 -1.5217472 -0.2822945 -0.7900472 -5.144698 1.7763557 -3.8839076 -3.2880554 -0.06044157 -4.5655584 -1.6465577 1.5307328 0.86133784 3.817325 -2.1206846 -3.9177554 0.29633325 -2.6869922 -1.4996934 4.020305 3.123558 2.982453 -1.8346165 3.93083 -1.1717697 3.4794343 -1.7602558 -1.2152879 -0.88061357 -1.5696603 -4.428164 -0.18959638 -0.07648744 1.3855113 0.006052356 4.355953 2.8639452 1.4891623 1.4754256 2.893342 1.6336384 -0.7600515 2.1629634 0.24209265 -0.4840039 -2.226471 -0.35277867 -5.2023225 2.9619932 5.5308127 -0.07641863 0.6018185 2.2144647 0.43071353 0.2661408 -0.26857686 0.4553749 1.8056664 -3.4980204 0.6561681 -1.194627 -0.29045537 -1.6917287 2.3465223 0.7521678 1.5397171 -2.762939 -1.1133084 -0.4685909 3.682147 1.9447703 -2.7449212 1.1174059 1.2923433 5.2680717 -1.2701652 -0.102758124 0.42509186 0.55139285 0.5356159 0.6812575 2.7826605 -0.28734925 0.70940095 -0.11810315 0.7275421 1.769812 0.5095741 -2.3653212 -2.0754638 -1.5918334 0.15627964 -2.0093176 1.7286708 -0.8025812 3.1277344 -2.220987 -1.2671745 -4.3926654 -0.93552256 0.32079783 -0.9593942 0.059271246 3.1661115 1.999233 3.3042903 2.5632958 1.8367158 -2.592646 -0.21590531 0.53948146 -3.214186 4.0172815 5.1326356 -1.3480024 1.1002334 4.713443 -0.5229467 -3.2169347 1.9915991 2.7987947 -1.2212375 -0.43031406 1.3864784 7.4580235 -0.36300033 -2.8824162 -0.60378516 -0.98348176 2.5445344 4.210406 -6.0268145 -1.2644569 2.2306092 -1.7556477 1.1756849 -0.51776385 -0.66330737 -5.34789 1.9329327 -0.051511265 0.041352462 2.993496 3.7835953 5.0968704 -1.0114536 -4.4837155 0.89997494 -1.2810649 -3.5359435 1.3478808 -0.8203455 4.567282 2.1235664 -1.9747612 2.2480319 0.49479923 5.131128 0.6876308 1.1582298 -1.8675154 -0.07511337 5.6525407 4.599776 -4.2468157 -6.029212 1.0165033 -0.6935312 -3.0025578 1.8694811 3.7233372 1.1618766 -1.8175163 1.0982052 2.6246073 3.9981816 2.4904168 4.671619 -0.2845739 -1.4837954 0.6142704 0.5033243 1.9792228 2.20462 1.2912931 -0.581663 -1.6114085 0.69970465 1.4685223 2.3980758 0.21023686 -1.5565679 0.5856386 0.29992813 1.5795699 1.3790327 0.90795034 -0.48016813 1.1536479 -1.2779512 0.836041 0.67932487 -2.9861197 -1.0145504 2.9851372 -1.3342228 -1.4460684 1.6961511 -1.6603514 2.7815862 -6.4780912 0.7571102 -1.9629418 1.9385958 -3.2226453 2.5090585 1.3927664 1.2729669 -2.2390642 -2.1279938 2.534084 -0.26587334 3.340724 -0.06697774 -2.6363795 -0.9352361 -0.767357 0.5299575 1.4036467 -0.49532643 2.6506686 -0.34868488 -0.5575194 -1.1987453 -2.7302 0.48526153 3.5056682 0.77921015 -1.1056906 2.0036104 -0.012759104 -1.2932284 2.770908 -1.0136839 -1.6070513 -0.10230249 1.4723008 -2.3928828 -0.99016166 -0.9213522 1.0957202 2.2127526 1.4251822 -1.4074762 3.0316927 -1.8338583 -0.090390444 -1.7307663 -0.13623458 0.7631986 2.7824516 2.0716064 -1.2026163 -1.177313 1.0388947 -1.3065789 -2.8981974 1.2412367 0.5010387 0.90913475 4.14658 0.8373965 -0.10750857 -0.13505565 2.7377477 0.43937296 4.0905747 0.049487576 3.863693 -3.9504752 -0.9380773 -5.5027747 -0.62926143 -0.10504616 1.6658885 2.5931692	(3S,4S)-3-hydroxy-4-methyloctanoic acid is a hydroxy fatty acid that is caprylic (octanoic) acid substituted at positions 3 and 4 by hydroxy and methyl grous respectively. It is a branched-chain fatty acid, a medium-chain fatty acid and a hydroxy fatty acid. It derives from an octanoic acid.
1576	-1.2018032 2.573447 -0.89359134 -2.819623 -0.32680723 -4.235111 -2.975417 1.7039677 -3.5383313 1.1552572 2.737196 -2.4140747 1.062479 0.63457775 1.289704 -1.7708755 0.21503407 -0.48738432 -3.8484993 2.3159592 -3.4957387 -0.83438367 -0.67818964 -3.4168127 -0.45249197 -1.2025373 0.492755 3.6570356 -0.97733283 -3.8717475 -0.19481985 -2.2120488 0.031827077 2.4289925 0.60294414 3.2691867 2.206857 1.2908288 -0.46009415 1.4406964 -1.4501079 1.476958 0.15863389 -2.0222304 -2.5093162 -2.3889778 3.6270478 -1.3595686 -0.77872336 2.6979659 4.6922364 0.2692126 1.5291568 1.2581295 -0.18997413 -1.1600267 0.18886194 -2.0207727 -2.6857576 -0.0011155941 0.10837734 -0.6685099 2.1053767 2.3904688 -1.7592903 2.5880487 0.6255424 0.3741627 -0.5597551 1.5895766 -1.0231109 3.249967 -3.3062482 0.5134424 -1.8542612 -0.41075954 -2.9549532 1.3248489 1.7141479 4.9092965 -0.13529542 -0.5855594 -0.10001556 1.9196212 -0.8510009 -3.0617688 1.190956 -1.6947545 4.060609 0.8945988 -1.349892 -2.8102102 -0.6061987 2.6006136 0.45197302 1.612104 -0.45368057 0.38566318 -3.6906772 -0.29463843 -1.326597 -0.95688426 -1.9496992 -1.4386139 0.99072844 -0.33432728 -1.0851965 -2.6445735 -0.20444441 1.0584203 -0.88318324 -4.428579 -3.9060178 -0.6003603 2.177393 -2.1070585 2.9735813 2.7516108 -0.396302 2.903048 0.16268323 -0.3886884 -1.19329 -0.08471435 3.7147746 -3.6878908 3.708318 3.1356363 0.768454 0.672629 4.76336 0.29861155 -4.7346916 2.6316655 1.519567 0.3955782 -3.0078564 -2.6280608 1.5759574 1.6904274 -1.5774953 -0.90739906 -0.42585996 1.9350176 4.624881 -4.83362 -0.1128346 0.654907 -3.4774673 0.7583009 3.403096 -3.229693 -6.15318 2.5429957 0.58508223 -1.7314945 1.1488186 -0.6680713 1.0636288 -4.2394104 -1.598599 -0.6940246 -1.7305429 -2.549045 1.8510668 -1.290661 5.358453 2.9844334 -2.8066819 -2.4953446 -1.2637473 0.059272602 2.7120957 1.1002456 0.8769289 -3.2180529 3.007549 2.2349346 -5.2397275 -3.754509 4.8627253 0.06075876 -2.0287561 0.81952095 2.4920049 0.9163829 -4.262722 2.3880203 -0.8032708 1.7299092 3.9162602 -0.33643666 -0.8786647 -2.3124213 -2.1386209 -2.289687 2.8677673 0.9879739 0.19781119 0.093701385 -0.24113467 -4.561431 1.4408298 3.2336452 -0.5336918 0.18844701 2.027503 0.1584695 3.3528185 1.9319787 -0.07161662 2.3342712 0.3802039 0.24449319 1.8612202 1.6089058 -2.2846622 1.4731411 0.02598846 -1.1612935 1.3761263 -3.0488267 -3.3292475 -1.5334446 -4.471156 1.0541521 2.474796 0.45247915 -0.76805484 0.9081631 0.9439812 4.4426446 -0.98356825 -1.214006 0.9477317 0.4079126 -1.5620092 -0.19175446 0.41659078 -0.31439993 -0.08763693 -0.09663847 -0.22695217 -0.427854 -0.770282 -1.7701477 0.7482492 -0.27916202 -3.6327596 1.3798175 1.7064838 3.4859436 2.540741 -0.3833859 -2.8053925 -0.08188502 2.0289943 -1.2358587 1.1492349 -1.5455581 -0.35453564 -0.7510791 -3.155047 0.35751367 -2.3043106 0.14950752 -0.8594251 1.5528363 1.6042697 1.743115 1.1542481 -2.5431466 1.0446429 3.4781177 4.858581 -3.748342 1.7237451 3.436885 -0.6039845 -0.18537562 -4.6894665 -2.4652767 -2.2793791 4.4281383 2.579582 -0.66832197 1.9740275 0.15805173 2.2402215 -1.0740447 3.2061896 1.1924276 3.1491292 -2.9303725 -0.67134404 -3.5272624 -0.52050036 0.42575365 0.47978735 2.7651055	2-methylamino-1-phenylpropan-1-one is an aromatic ketone that is propiophenone in which the hydrogen alpha- to the keto group has been replaced by a methylamino group. It is an aromatic ketone and a secondary amino compound.
86290183	13.934847 27.535748 9.096565 -19.43177 1.9620118 -19.999329 -13.418758 15.3820095 -16.037249 16.908506 30.554462 -18.889685 8.863298 -3.8187747 -0.19367135 -12.785642 6.011374 19.898874 -34.948936 3.8784442 -13.988572 -9.851206 -0.50630176 -32.983543 -16.881792 17.41103 2.4651072 32.128086 -19.529078 -20.912977 0.86442673 -16.256973 -10.893693 17.349504 33.26008 20.057951 -6.568793 37.6612 -5.501401 16.205801 -4.386118 -23.066545 -6.7787647 -13.793036 -30.219997 5.527918 -1.3348534 9.107511 -6.5311904 14.416596 29.497334 13.846713 22.042955 17.28043 16.69477 -22.495121 0.85246897 -1.4903096 -4.641857 -14.245851 -0.67195576 -33.03037 3.979166 39.87936 13.579848 3.0660088 6.730042 -7.297983 19.773144 -12.686169 5.086333 -0.702852 -19.227297 14.428778 -7.220641 7.8541327 -13.17411 23.66163 10.867303 9.799724 -17.549347 -2.9911623 3.8429918 23.087421 4.7086396 -2.1902883 10.941914 12.2149 39.604397 -23.266142 5.8544397 13.375785 22.085539 -6.978551 -6.0858517 -0.68762505 10.065098 -2.3199775 17.293385 16.984463 18.976542 12.277466 -17.772512 -4.989952 -28.264898 11.46059 2.736194 -1.1996006 12.182638 28.535254 -15.61111 5.405883 -32.23727 -7.5147448 4.764218 6.7648935 -18.035374 13.37266 21.853848 25.210487 41.483856 5.843936 -12.44603 -0.5217588 21.959675 -54.72693 30.343233 41.949608 -3.3732274 30.982407 33.927616 -19.817547 -16.422342 15.038566 29.024221 -9.804632 12.447338 6.9795485 42.01535 9.023048 -15.439077 -1.1650578 0.29613662 14.818334 36.23984 -50.244392 -8.963998 37.769485 -29.003386 1.9130788 7.2320657 0.98612905 -30.09167 5.759456 -10.767432 11.169226 14.619248 36.32677 48.908398 -8.716109 -36.36137 11.740904 -16.340118 -20.79533 27.85123 -0.6507454 19.660345 28.513859 -20.95337 22.067707 13.983377 28.653252 -1.5926118 3.5941029 -7.617913 -0.52991074 45.205593 15.079672 -24.966692 -30.200144 1.4649853 7.3880467 -16.219046 2.24762 21.520216 12.036408 -5.425526 0.87378055 15.896723 22.603424 5.300712 42.50493 -1.9430726 -3.9753575 1.8183154 7.7791815 13.287292 16.61678 10.576293 6.5777683 -18.594904 -0.8773436 11.840256 10.8931875 11.314457 -15.176289 1.8493147 -4.8394995 6.140243 4.2315483 -13.17248 -0.66913056 15.5302725 -27.100657 0.13247979 -4.7292523 -9.023438 -10.011384 33.26004 -10.885459 -12.771233 23.045675 -17.9362 15.802186 -55.809444 7.2381644 -20.49765 0.3631989 -16.638569 18.169495 9.946712 11.2350445 -10.75512 -19.478594 8.139913 0.1634466 39.329098 -6.2087126 -20.601696 -9.561906 -1.9476668 -4.331891 10.138632 -12.80851 12.246138 11.397362 -0.54635614 -3.2856746 -8.836363 31.324074 22.052832 0.82199275 -1.1177708 2.6322575 8.488457 -10.637047 23.272284 -22.96443 -21.673244 -12.020049 12.269135 -16.716486 -3.1664388 -15.464963 19.422934 -0.1651815 7.6244364 -14.609775 25.241446 -13.815549 -13.61206 -6.122612 4.672497 2.1095252 8.03304 43.559925 -8.316863 -15.281542 24.582657 -9.31004 -12.252387 3.242431 -15.02733 -1.8076566 29.220009 15.068775 6.331113 -13.918832 20.563822 17.03708 23.991045 6.470464 21.710571 -7.08703 16.564304 -15.27828 6.606677 3.3302333 8.720051 15.093453	Trilinoleoyl 2-monolysocardiolipin(2-) is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of trilinoleoyl 2-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a trilinoleoyl 2-monolysocardiolipin.
10798996	1.0931814 1.2385488 0.38726813 -1.4813966 -0.3579418 -0.2931797 -0.6534449 1.8403189 -3.2021685 2.024184 3.229583 -4.1869583 1.8483422 -1.4604168 -0.8523451 -2.7935643 0.15807962 0.14397587 -4.0752196 0.43617195 -3.0208123 -1.7465698 -0.062396795 -4.1919384 -1.391674 1.8567495 -0.3068801 2.5213866 -2.1891298 -3.9850278 -0.39297524 -2.5795639 0.01784262 3.617536 2.456536 1.4860717 -1.1045983 3.8807895 1.1851742 3.3672762 -1.0188103 -2.485723 0.33841148 -1.0521917 -4.52657 0.5007674 0.16367719 0.7396316 -0.39626253 2.0199754 2.6326706 0.9012202 1.6496253 2.9568095 1.3919705 -1.2393794 1.2908628 -1.8632599 -0.2805528 -1.4278646 -1.1546749 -3.9618366 1.7200464 5.346517 0.8317921 1.585728 0.06500149 -1.1278927 1.3408022 0.14390382 -0.33239412 0.43042275 -3.1955123 0.6643328 -0.9584439 0.35749942 -0.4276618 1.6018705 0.13834879 0.63098514 -2.1540284 -0.5014492 0.090616405 4.174349 0.88519293 -0.74536633 1.1366241 0.37004086 4.2935643 -1.7226855 0.89154893 2.3347356 1.0286112 -0.0048626745 0.1468474 0.76670206 2.0181081 -0.7359832 1.7042978 1.4404924 1.9010932 1.4799095 -1.6293186 -0.10765945 -2.739801 1.6554153 1.454778 0.537047 -0.35565996 3.6903796 -1.502331 1.1304806 -3.3477006 -1.0654876 -0.87858003 0.8478978 0.376316 1.7333623 2.613867 2.7911093 2.7404242 0.7261899 -2.1580553 -0.49841675 0.41575283 -4.0468187 3.258559 3.6987212 1.2902904 2.3476539 5.0361857 -2.1306527 -3.1793313 2.634092 2.7639415 -0.685017 1.7462729 1.1231802 5.966456 0.8381014 -1.9538332 1.3021561 -0.05446002 2.4721308 4.1020827 -5.0825047 -2.4019005 3.7628057 -2.5633206 1.6611906 0.05353585 0.00075003505 -3.735838 1.3370657 -1.603178 0.32292217 2.4853442 3.7702658 4.575789 -1.327373 -4.0866814 0.86238426 -2.2394967 -2.2839975 2.572215 -1.884187 3.1876054 3.5699813 -2.7339435 2.5481875 1.1588329 3.6964197 -0.40471807 1.5693438 -0.5993931 -0.081072584 5.231069 2.269941 -3.4123383 -5.1150103 0.86438817 0.59931564 -1.56637 0.9668667 3.702536 1.6888962 -2.1042116 0.7330141 1.2096404 2.7191224 1.6553149 5.3532543 -0.42680573 -0.76530826 0.31236893 0.06969088 1.4716095 2.294596 1.9236208 0.26981527 -1.6080189 -0.8500964 1.7577277 2.178163 -0.5510899 -1.7516774 0.19903749 0.0041321963 0.28022712 1.8935483 -1.6941038 0.4033418 2.6011543 -2.6035886 2.1486537 0.4798422 -2.9325974 -0.3565599 2.8710232 -0.058330104 -0.7547884 1.906435 -2.3873792 2.093658 -6.9978576 1.4800959 -2.0537832 -0.49892157 -2.8058321 1.8007159 0.45297104 1.1292382 -1.9833101 -2.4625082 1.3237671 1.4243464 3.3915088 0.067601904 -1.0916294 0.16308181 -0.09884777 -0.9544801 1.5810335 -0.08690843 0.07931253 -0.34897462 1.793478 -0.5849961 -2.778662 1.5963075 2.322611 0.0011259764 0.41544557 1.2935964 0.81807566 -0.42417043 2.4613578 -1.781892 -2.2698438 -2.4448576 1.006567 -1.683743 -2.0024018 -1.7823176 2.6203253 0.5265678 0.9397688 -2.4533064 3.6633391 -1.0173739 -1.5410614 -1.4710358 1.5751219 1.2409419 0.74812895 1.3509037 -0.8058031 0.34793657 2.5315204 -1.4833477 -1.9114102 -0.3007303 -1.1767213 0.114423186 3.8701513 1.1176151 0.4288361 -0.7378066 1.8281721 1.6724776 4.595597 1.048735 2.612705 -1.7142447 1.478008 -3.3964026 1.2839174 0.57564664 0.93539995 1.7027953	Se-butyl pentaneselenoate is an organoselenium compound obtained by the formal condensation of butane-1-selenol with pentanoic acid. It has a role as a metabolite.
11768700	1.718981 1.6052591 -0.80716574 -0.8961887 -1.433356 -5.013428 -1.4087075 0.5140182 0.80732304 1.4249767 0.80064464 -2.2927504 -1.6048684 2.28255 0.2736567 0.70026374 3.629645 -0.014010489 -2.3825698 3.621148 -2.1355705 -1.3610018 -2.6677675 -2.231362 -1.9948678 -0.06230715 0.73446566 3.1191337 -0.98254687 -1.1764466 0.31964725 0.424717 1.0842224 3.4275541 3.7377293 0.34853947 0.21145484 0.97083974 -0.45521712 0.62888634 -2.3581553 1.241584 1.7943761 1.0128822 -1.0967051 0.2296421 0.926539 -0.1747833 0.52711135 1.8293059 1.4373274 -1.554838 1.0491974 -0.05474347 0.6662228 0.88070184 -0.7633782 1.3425514 -1.8738441 -1.0983944 1.612846 -1.5478945 -0.47745186 3.4111063 -2.4278696 -0.83947074 -0.3962912 2.050975 -0.41591412 -0.2772163 -0.07654863 1.8299096 -2.5817113 -0.29288453 0.2462597 -2.5297792 -3.0087729 2.6271358 1.6054771 2.027638 -1.9352834 -1.9176704 -1.0984038 4.0376425 1.2843262 -2.7994292 1.0093583 -0.932027 3.4515555 -2.130709 0.32092106 -0.09589966 -0.86521596 1.8306868 -1.5816847 1.7220759 -1.0117998 -0.1438227 -0.93055844 -1.1036146 1.4063681 -2.4149692 -3.3779173 -0.11264211 2.7391272 0.8169473 -2.1398299 -1.3350427 -2.5908093 3.169236 -1.014591 -0.14709789 0.80266327 -0.8295425 4.1572175 -4.1981306 0.5471478 2.8507144 3.1991882 2.1134415 0.54174715 0.48527858 -1.5614314 0.5467183 2.3183444 -3.0906372 4.6226463 1.9746596 -2.154122 1.8589109 0.7339492 1.5625261 -4.585288 3.4525988 4.8616004 0.65447605 2.2355945 1.231683 3.6301887 3.0746999 -1.278349 -0.29766485 0.96811223 1.0987031 3.438542 -1.1759284 -3.3121903 4.2983294 -1.9695383 1.3728008 1.2649906 -0.030263193 -2.3566766 -0.16114259 0.051410884 -0.442752 3.6159606 2.0238953 3.241645 -1.3476453 -5.163482 -0.40755314 -3.8410618 -0.41834942 -2.2687554 -2.8221953 6.595641 2.9699292 -3.1557884 -1.9073907 -0.33545685 1.9542211 2.699003 0.85135 -0.6928588 -0.7460454 1.8119185 4.9861517 -2.028217 0.63295335 0.44426048 -0.010247365 -2.8118632 0.34280258 1.7556248 -1.5691228 -0.30558494 -0.7163669 -0.29235017 1.3531543 4.1399155 0.90182394 1.4686666 -1.0809686 -0.5529217 2.134164 1.5211904 -0.22321238 0.878455 1.7992617 2.0443726 -0.13941506 1.1612517 1.5348333 0.8203595 1.0710016 1.7831085 0.20495835 0.31439656 2.514527 1.7873797 -0.35690966 -0.9697945 0.62576437 1.265434 2.2965486 -0.16681199 -2.0949886 -1.2073821 -0.89086545 1.6024731 -2.5138414 -0.91753787 -0.2925741 -1.5841879 -2.0224504 -2.3858216 0.17590089 -1.0970415 1.1442536 0.47749045 -0.24758583 -0.12867755 1.0638366 0.5287991 1.3365014 1.3661681 0.302278 -1.7406486 -1.0230796 -1.2145559 -2.3324776 -2.198433 0.77663493 -0.96080774 -0.9856002 0.1678281 0.7132744 -2.0154195 -1.6756241 3.0802772 1.7248162 -0.33265474 0.5257655 0.10819127 1.9236064 1.8088938 -3.0285006 0.03609308 -0.15766098 -2.0780911 -0.68327117 -1.9731768 -0.71391255 -2.3357975 -1.1580427 0.95085317 0.2988706 2.5412445 0.8441267 -0.15630893 -1.0108746 0.100458354 2.3494916 3.1144679 -0.08630893 -0.90778923 -1.7723731 -2.8551624 -1.3060635 -2.7150345 0.086464286 0.10154447 -0.26250935 0.23903462 -2.9928954 -1.3432713 -0.20740299 2.0770197 0.29958087 1.7965765 -2.7473588 4.6576266 -1.1370845 -1.5662563 -4.407633 0.086025015 -1.0218456 2.0665634 1.664855	(R)-4-hydroxy-1-methyl-L-proline is an L-proline derivative that is trans-4-hydroxy-L-proline in which the amino hydrogen has been replaced by a methyl group. It has a role as a plant metabolite and an anti-HIV-1 agent. It is a L-proline derivative and a pyrrolidine alkaloid. It derives from a trans-4-hydroxy-L-proline.
124213	-2.3708873 4.957866 -3.7424297 -3.9580357 -2.4343865 -8.097758 -6.8419075 1.6254401 0.08732009 -0.17387757 7.767157 -11.132254 0.17254621 14.307623 5.571342 0.1956341 4.3029985 0.13668776 -13.707931 4.951923 -4.266552 -7.3463273 -2.032048 -5.103045 -1.9765738 -0.7673534 -1.4719808 13.082171 -1.7495681 -4.022052 3.9688468 -4.72028 2.9887528 6.233494 3.5369034 5.8174405 0.7145784 2.9158773 -1.9704683 -2.7440615 -2.1156807 0.7449228 0.4208282 -8.28322 0.83904195 -5.940003 8.412355 -5.297544 3.03315 7.1454887 6.9804363 -1.9279616 4.7983003 4.653892 -0.008610144 2.1827028 -4.102829 -2.4621994 -3.1047957 -3.3730617 -2.1412926 -4.9900026 -1.5801841 6.1412873 -0.08713609 -2.016983 4.167856 3.1763659 -1.7188888 3.673798 2.5496655 0.9591417 -1.3955377 -0.29753304 -1.9281793 -3.3298998 -7.600734 11.302684 10.603791 9.871014 -0.3955949 -1.8141857 1.1658823 1.8792917 0.9101448 -4.3518753 0.67604756 -5.1574907 14.433216 -4.11046 -4.1262965 -5.1531725 -0.46622074 -1.430899 0.4383984 5.75459 1.1555718 3.7664056 -4.82006 0.6938778 0.84911907 -9.468479 -8.421775 -3.1879733 4.1753116 2.318656 -2.4248774 -3.7842896 2.1079917 0.9603076 -4.0914245 -4.442051 -3.8987286 -1.2577221 7.401337 -3.2069263 0.6819972 0.16036174 3.080158 7.4445295 3.8605251 1.7184134 -4.3549457 0.42176887 7.14182 -10.094806 8.366609 6.5025034 -4.5379395 2.8221872 5.705909 0.9783022 -10.704033 0.43249714 10.253872 4.5428333 -1.0079311 -0.77568185 5.6389427 7.224862 -5.1096187 -2.045895 -4.046596 3.9850545 7.642497 -10.010303 -2.707645 0.8443625 -8.439453 0.040589746 4.7442675 -4.271102 -17.41398 5.1157913 -1.3359858 0.099078596 5.6982083 1.193021 0.10291319 -7.304741 -2.926296 1.6232944 -2.1949189 -6.876629 6.4903045 -2.6854663 10.432144 6.0856085 -2.6178226 -4.9467006 -1.5920627 4.313474 5.4834576 -2.1481647 -1.4602393 -2.9776523 4.317969 4.4862413 -5.894347 -0.3175081 3.6048002 0.043750465 -8.395494 -3.472097 3.940746 -1.090887 -7.0679336 5.2589407 1.5901605 4.4970927 4.3106384 1.3424292 0.112873174 -1.1607627 -4.011912 -2.8163993 4.269887 -2.8209362 0.20451762 -0.23035333 2.95409 -6.4530067 2.709409 4.503372 0.5275706 0.10348742 -0.8199908 -3.4882464 5.815508 2.263887 0.38515404 4.6759253 0.120224744 -2.0346105 1.5297197 2.1782134 -0.20411646 4.3222227 -0.94006616 -2.0645337 4.1125317 -8.48977 -5.7562566 -0.90707433 -7.95944 -3.1154125 5.9131956 -3.1146991 1.6616946 -2.5694995 5.82585 9.479823 3.8049145 -3.9236548 1.6086665 -0.2874985 -1.8640205 1.5307783 -1.1666706 -3.3845863 -2.5250206 -5.13159 -4.9064546 -0.10848702 2.9642282 -2.0127296 2.950155 0.47675067 -5.215102 -0.60346633 2.411776 7.931634 5.2542787 1.7099947 -4.279142 -2.3500764 3.6338534 -3.3767192 0.15638731 -4.842339 0.24215518 -5.3418036 -4.4429703 3.7666218 -6.7645054 2.0768225 0.17880318 0.6032037 1.6429855 3.8863544 3.9073389 -5.7843857 -1.2289733 9.320821 11.435989 -3.7949553 5.2627754 6.193169 0.721715 -2.744022 -13.76768 -5.2922077 -7.3056974 9.638682 8.466232 -5.3727264 0.03931418 0.7397666 8.144425 0.9474327 1.9228363 2.9271085 9.483863 -6.128287 0.860765 -8.574081 0.9087849 -1.0006219 1.4046315 6.5943108	AS-186a is a dibenzodioxocine that is 5H,7H-dibenzo[b,g][1,5]dioxocin-5-one substituted by a hydroxy group at position 11, a (1S)-1-hydroxy-3-methylbutyl group at position 3 and a methoxy and a methyl group at positions 4 and 9 respectively. It is isolated from the culture broth of Penicillium asperosporum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is a member of phenols, an aromatic ether, a lactone, a secondary alcohol and a dibenzodioxocine.
40490664	3.0437431 6.0033383 1.3352458 -3.806979 -1.1027569 -5.784972 -3.9615176 2.4936466 -5.9963155 6.8324947 8.689616 -6.1272407 2.6961837 1.2716689 1.7939365 -4.2811675 4.2436023 4.4440885 -11.570774 2.4944556 -1.3205343 -3.3453054 -1.6693734 -8.87101 -4.662967 5.838426 1.4803718 10.691778 -3.549014 -6.1309977 0.035991848 -4.7208457 -1.7455165 5.56619 12.030023 5.5517178 -1.6386817 9.706688 -0.5842508 4.2790117 -0.39489812 -6.136445 -0.86504495 -1.4324113 -7.963755 2.1176248 -0.40537053 2.3557374 -1.8808806 5.940115 6.884673 3.2522564 7.136178 5.668688 4.063956 -5.2341485 -1.4715759 0.36444092 0.2629923 -3.6108308 0.50355905 -8.936043 -0.9287578 11.4010105 1.8701531 0.3124194 2.0200546 0.16479406 4.613861 -8.39511 2.7028174 -1.3513092 -4.5983186 2.3376265 -0.19540673 1.7377504 -4.1102204 8.274654 2.3624961 1.4981544 -4.36899 -0.4934529 2.1569436 8.607713 1.7629647 -0.6441201 0.37830746 0.55240166 8.53983 -7.993098 2.0101194 4.3780904 7.127458 -1.9057906 -2.0182385 -1.6044165 0.4887601 0.7271711 2.7647007 1.905271 3.5761726 1.0971706 -6.162912 -0.626286 -5.187011 5.874865 0.12262435 0.019458435 3.717911 6.835259 -4.3927274 2.5215964 -8.871398 -4.404372 0.3209975 0.432045 -5.397644 5.948086 6.864281 9.203316 11.937979 1.8299198 0.4911935 -0.20775776 7.776332 -17.86851 9.166004 11.159007 -5.0972238 9.300485 9.171109 -6.0545497 -4.9233184 4.2124014 9.300694 -2.582187 4.457593 1.2731924 11.871714 5.114888 -3.3759913 0.02984178 2.5319998 5.3414555 9.983261 -12.942285 -4.297691 10.282566 -8.774809 -0.40235353 0.59307635 -1.1791259 -10.437185 1.8325049 -2.4980488 2.5811715 3.174262 8.267144 14.367639 -3.7393227 -12.545323 4.22614 -2.8318746 -5.3925414 7.670802 -0.1890144 6.223261 10.090571 -4.994208 4.928201 1.9421346 6.945278 0.7334999 2.3900437 -1.5401872 1.549838 11.711564 4.1989617 -6.3316865 -4.3901796 -0.42977452 2.5516226 -5.2716618 0.54994446 6.9740133 2.4621537 -2.6027067 -2.400578 4.014285 5.5908456 2.1594648 9.419609 -0.06950202 -0.4006165 1.631032 5.4937587 4.7699833 4.120062 5.3792453 2.6615407 -1.7103856 0.8228938 2.7265759 2.7811613 3.5840232 -5.142564 0.6404303 -3.950819 0.9528646 -0.978902 -2.5869358 1.574839 4.7056007 -9.775408 3.0166845 -2.1739383 -0.36827132 -5.475405 6.2154665 -4.5874634 -3.7094123 7.464288 -5.6538057 5.212706 -14.384791 2.737914 -8.192401 -0.7580549 -4.152929 5.017621 4.1142607 0.8370017 -1.3191202 -3.8438122 1.3853416 0.4962138 10.956166 -2.386538 -8.307378 -5.455206 -2.4839554 -2.1754363 0.5461681 -1.8432053 1.163892 3.2520397 -0.5080662 -1.5470784 -4.5384717 8.74185 8.5993805 1.1038836 -2.4920561 2.4177678 4.6018662 -2.5532875 8.642373 -5.1141434 -8.880465 -4.951724 2.3025105 -5.621511 -2.7753537 -3.1969907 2.2264893 0.9881953 5.9690256 -4.082516 8.078825 -2.6345034 -5.176573 -1.6869785 1.4634645 1.7767845 0.7257682 12.197393 -1.35709 -0.64131147 6.41199 -4.1444664 -6.1401367 4.310863 -1.7648933 0.2990228 6.712213 4.345451 -0.3744964 -4.3012123 8.384715 6.729023 5.0586796 0.049137518 6.8150115 -0.7675495 4.16913 -3.8468566 3.331389 0.5435484 2.0672827 3.227935	(11S,12R)-EET is an 11,12-EET in which the epoxy moiety has 11S,12R-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of an (11S,12R)-EET(1-). It is an enantiomer of an (11R,12S)-EET.
448820	-1.4065886 4.2375674 0.80390877 -0.8172701 2.2923942 -9.4754505 -3.5605533 2.1131935 4.4110575 2.052604 1.2778645 -5.6516685 -2.9836502 5.7113767 1.9829838 -1.6541675 2.2044284 -2.3696 -12.3632345 4.674625 -3.3342423 -4.602603 -6.3724566 -2.492949 -3.7342446 1.1519485 -1.3600183 3.0688386 -0.48768085 -4.3008065 1.6245382 0.12884897 2.5678833 2.655596 6.862942 -0.15346934 -0.44521683 3.3325481 1.9624444 -1.3853415 -5.412784 1.1388357 0.06634395 0.7355663 -3.2046266 0.54283184 1.0033987 1.7993853 -0.017211996 5.4799757 3.6402066 -1.6825228 4.387889 0.91419154 3.9943337 -0.108059675 -1.7890683 0.40006673 -2.9763699 -2.4355998 1.3594561 -3.3652112 2.0720692 2.039558 -3.1470923 0.031593382 1.0256176 1.8305818 -0.88547546 -1.4398131 0.26527032 2.3148074 -3.7397504 1.07622 -0.94591033 -0.65638447 -5.2233815 4.6285195 0.8366477 2.402518 -1.5034403 -2.6502862 -0.34016672 2.5089679 1.0549685 -0.5404117 5.8861794 1.5265241 4.02779 -2.6900682 -1.6920221 -1.8011308 0.32555056 -0.015531827 -0.8350208 -1.5402367 1.9412367 2.0043077 -1.5475378 -1.5216764 1.466189 0.48739728 -5.723636 -0.07016286 3.8019426 0.6164904 1.973339 0.5888192 0.6267897 2.8549855 -3.074549 0.017158598 0.69982564 -2.0433805 7.360132 -3.7370224 -0.6838699 1.6523561 6.1131115 4.5483923 4.8048444 -0.7424849 -7.3866224 -0.05371805 3.8484745 -7.509365 8.304229 4.3653784 -2.3215308 4.0862904 1.0415095 2.0156746 -5.136759 6.2299843 10.6955185 2.4239168 2.5348575 -0.95456207 7.0117702 6.0451417 -0.8082328 -0.3464018 3.8553634 2.3940535 9.568562 -3.9188297 -3.1615179 7.563772 -7.2337866 1.2076023 6.437927 0.29927006 -7.512211 0.2569299 -1.0948718 2.7335749 7.7662125 4.1487226 7.0766525 -3.3856776 -4.958564 -0.74367476 -6.122424 -2.2397623 1.8900911 -4.059421 13.843089 3.0701375 -2.8086941 -1.5154871 1.3763709 0.9772943 5.816562 -2.5459387 0.96083826 -0.92428 4.023272 2.600781 0.5346366 0.9730551 -2.617233 0.06766742 -2.7621439 -2.5095837 4.1274557 -2.630903 0.19691283 -3.1171024 0.17499866 -1.5514731 6.8904705 0.21071099 0.31760946 1.3415664 -1.4718003 3.172328 -0.7401045 -1.8624213 0.2708752 -0.27589375 1.9794254 -2.8412468 2.172954 4.2649946 1.4289606 1.3781099 0.49403948 -2.1001606 2.8019733 3.7789073 2.1445098 1.4550529 -2.148528 2.1019104 -1.3191696 4.4047117 0.41951293 2.4799004 0.6665681 -3.0620804 -0.15768373 -6.5709715 -2.4475799 1.6185647 -3.0634625 -4.1421323 -3.172362 -2.1609182 2.2142856 -1.1740746 -0.7374494 2.191246 1.1486214 1.3609022 -1.3697243 1.2904406 5.0315733 0.6677278 -2.5360599 -1.78501 -0.69858485 -3.3858716 -3.1617005 0.13545892 3.1632013 0.37658462 2.01959 -2.1957712 -1.8479271 -1.0235708 3.269827 3.4507334 0.07013707 1.0807309 2.0801363 4.7366467 0.25602016 -7.952062 -3.5910323 -0.64980996 -2.8789237 -1.6929901 -0.10212103 1.7486032 -0.18467271 -2.685205 2.2545083 2.3458743 2.4085038 1.282968 0.26248035 1.672077 1.9154077 0.5874999 8.112481 3.0682242 2.0516388 -2.6574764 0.32954237 2.3485332 1.147842 -3.4112687 -0.4546436 0.34598082 4.1505895 -5.021824 -2.0254107 -3.0816581 3.4827638 -0.043274656 2.5389578 -0.8738301 7.2767515 -1.6023197 1.5465654 -5.533024 -0.76545805 -0.53731394 1.0658966 1.3422972	5-aminoimidazole ribonucleoside is a 1-ribosylimidazole that is 5-aminoimidazole in which the hydrogen at position 1 has been replaced by a beta-D-ribofuranosyl group. It is a 1-ribosylimidazole, a primary amino compound, a ribonucleoside and an aminoimidazole. It is a conjugate base of a 5-aminoimidazol-3-ium ribonucleoside.
40469870	4.294367 3.634063 -1.4857407 -3.8195124 -5.4189496 -3.667722 -3.6116774 -0.3753634 0.07676555 2.8802428 9.005603 -7.821419 -0.21209218 10.414784 3.6477542 0.5254973 8.966114 -0.8235178 -8.088014 4.4846816 -4.853182 -8.042268 -3.6871576 -2.3857634 -3.280273 0.64671886 -0.017042615 12.683675 -2.0384865 -4.0635257 1.6642387 -1.8206763 0.46082962 6.106282 7.3289366 1.7326031 0.13615358 2.555224 -1.948782 1.0070513 -4.3783464 1.2519671 6.8359137 -6.692619 0.40628132 -1.109647 4.895665 -3.1916459 -0.77465236 4.4357667 6.465882 -2.8683255 2.184823 3.0986905 -0.2661378 6.8270183 -1.9936317 2.846602 -2.2895577 -1.4651439 2.0075278 -5.42334 -2.1916907 7.9926643 -2.1110413 -2.0432062 2.72949 4.1128244 0.1631363 -0.38538173 -0.8723593 1.6019567 -4.8749433 -3.3360722 0.4634182 -4.4279113 -2.2015014 9.232967 6.6221824 7.4900084 -2.2742856 -3.2265546 -2.8357518 4.938124 2.624031 -4.9876733 -0.6407906 -4.0545535 11.124451 -3.0243006 1.1119485 -3.394464 -4.597121 1.8340241 0.06327888 7.3079295 -0.37148297 3.1935108 -6.6642184 -0.74267256 2.0013914 -10.899687 -6.6280847 -0.30747062 3.293571 2.5209053 -5.1065264 -6.8093085 -2.3575954 3.4514704 -5.1270704 0.31745714 0.53967035 -0.20843764 7.6752973 -4.1211085 1.0086445 -1.8870296 3.779809 7.8679657 2.4922462 1.6814741 -3.9358723 -1.4435701 7.8149214 -8.122044 8.094271 4.123152 -2.4359 4.6318207 2.59546 1.0384445 -11.51279 1.0115117 8.111154 4.416854 0.81034076 0.9518313 7.929806 6.561067 -5.3703575 -1.6413647 -1.5017998 4.3048944 2.5352468 -7.2311463 -5.689676 3.0897417 -2.8359802 0.73194873 -2.067205 -1.5904624 -10.897567 2.3081288 1.8472847 -0.8213928 4.4311867 2.6287556 1.9456824 -4.6700215 -2.8557878 1.4388667 -3.9432793 -4.572585 -3.9355235 -3.5837626 8.30816 3.7556784 -2.9976954 -4.2249093 -1.7726121 4.12301 1.9128573 -0.6854549 -2.1987264 -2.0963573 -1.2101581 4.8989115 -3.7381732 0.42584035 1.6975986 0.70941514 -6.7961035 0.23448251 4.7229915 -2.3874953 -5.4663014 4.0645742 -0.6513991 4.023666 6.5146446 3.9621778 3.0998259 -3.9647856 -1.9579855 -0.6667306 5.39466 -2.59177 0.7162621 0.40510455 3.55383 -1.0825988 4.7177954 6.252294 0.8730749 1.8708359 4.1230636 -0.822521 3.4765425 4.6829715 -1.101538 1.2448478 -4.1152825 -2.3549395 4.056616 -0.1704382 -0.4613683 -1.0553614 0.15801021 2.1300447 5.07477 -5.705055 -5.015201 -1.0661293 -3.6172698 -4.9687176 1.8306246 -0.75784504 0.33764154 1.3569653 1.9240896 4.288284 1.5094886 -2.878242 1.6644944 2.107629 0.98640746 -0.037540838 -0.34762087 -6.0357637 -2.3373332 -2.555263 -4.5474386 1.5388935 -2.533939 -1.6671689 1.083535 4.728547 -2.9184504 -1.6270283 2.0642233 3.8847907 1.7767334 0.38944793 -2.0107656 2.8440151 3.5605729 -4.3652945 3.5430079 -2.1977143 -4.4387097 -0.5836705 -4.768048 2.0548036 -6.507763 -1.2266735 1.3547059 0.21163753 4.8281403 0.81996185 3.111183 -2.3870738 -1.6056565 11.962339 7.3604393 -3.6660275 2.8469636 3.732869 -2.7970104 -4.82883 -10.719666 -4.5581264 -4.875709 2.6040797 3.6187813 -5.7659645 -4.3812604 -0.3333912 6.526522 2.0306664 4.9021893 0.30805695 10.037534 -0.5121542 -3.182258 -10.154671 0.13453543 -2.9636955 2.0605454 4.505459	Carnosate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of carnosic acid. The major species at pH 7.3. It is an abietane diterpenoid, a carbotricyclic compound and a monocarboxylic acid anion. It is a conjugate base of a carnosic acid.
91845934	-2.1415653 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442666 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.9139863 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.3872097 0.88083434 4.4230533 1.9038004 -4.4111433 1.8847692 -0.84871715 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.433279 2.3817835 -1.7830689 0.69406337 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.99568 -2.291647 7.808334 -0.59156543 11.877016 1.0862191 -3.6905894 7.6389885 -2.764855 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199544 -6.912356 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365625 1.844719 -6.8017507 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911963 -1.0308537 -0.96332484 -0.69311726 1.5473667 -0.89212114 -3.5334797 6.2118125 3.159934 0.81476295 -3.2498066 7.2210183 -1.335032 -10.354687 0.04335826 8.8116045 3.7954543 -0.4031583 2.1368504 1.066171 2.4815648 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256063 8.153307 5.7492194 7.296855 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.016809 5.747253 -10.765065 5.961889 -0.7320865 2.9677012 -8.970778 11.816296 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167362 3.223079 2.3253498 16.250322 -3.7602305 -6.8028755 11.620918 -10.225051 1.671131 7.4176846 3.014529 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.230173 -13.268749 1.8997383 -5.716893 -0.2704389 4.017728 -1.57042 22.04447 5.711235 -7.6263504 -0.7046113 6.5466056 9.388853 5.512938 -1.364393 -2.4606762 1.2909334 8.137972 8.710623 -1.9218682 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089662 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520623 -1.2114961 4.9758477 4.353188 1.8927487 5.3719754 1.1418282 5.6038294 1.2082323 0.8608671 1.5887192 1.3503791 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600418 6.1438656 2.0800617 -1.5055802 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560915 3.137231 -5.600255 -1.9175832 -2.3125327 0.45931512 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.8334198 2.40277 -2.9423375 0.26587898 8.599747 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511873 -1.9634635 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155045 -5.870985 5.5722685 6.1302915 7.1025105 0.008730471 -11.288508 -5.3125715 4.022767 -6.888741 -3.7220259 1.6996778 -0.098501444 1.0969124 -2.529992 5.8973866 3.1015718 7.147986 -0.3816259 0.7736871 -0.113977164 0.11418319 0.258599 11.545536 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.2657957 7.218932 -6.690325 -5.225335 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883144	Beta-L-Fucp-(1->4)-alpha-D-Galp is a beta-L-Fucp-(1->4)-D-Galp in which the galactopyranose moiety has alpha- configuration at the anomeric centre. It derives from an alpha-D-galactose.
6941	-1.2188939 2.2019122 -0.964703 -3.1418636 -0.2828889 -4.1353583 -2.0736742 2.6152265 -1.7246339 0.38302583 1.3255697 -2.416606 -0.23375612 2.3163016 2.0271375 -1.6067934 1.1180621 0.33829844 -4.409566 3.5448565 -2.5061924 -2.538926 -1.19443 -3.7455676 1.324742 -0.7601307 -0.3564885 1.7091627 -0.45781982 -2.249355 -0.21688068 -1.2142106 1.4436393 1.0458502 -0.09113616 3.109438 1.7603898 1.1567162 0.13881665 1.4569851 -2.6322906 0.84220076 0.5494748 -1.8419297 -0.46037865 0.2918096 3.3634853 -1.3204 -2.1298409 2.1150312 4.3491297 0.8658745 0.80704147 2.8977401 -0.988388 -0.21270579 -0.6895715 -2.00574 -1.9506266 -0.07629525 0.41874266 -0.8750848 -0.25387043 0.5970235 -1.842736 2.9455757 0.14753324 0.20960876 -1.4276549 2.3765607 1.0415466 0.84560907 -2.3623574 -0.8195994 -2.1903992 -1.4486545 -1.8350774 1.4333837 3.1717763 3.3015869 -0.27934402 -1.4336957 0.2683574 -0.14247222 0.14840269 -1.3802139 0.38175297 -0.21572754 2.6757946 0.5735826 -0.760131 -2.3597114 -0.42407694 1.7078012 0.12005409 1.1843531 0.7407795 -0.30659026 -3.9392288 0.368702 0.070442095 -1.6903293 -2.9530725 -1.8236985 1.0052532 -0.33290684 -0.45163244 -1.2059479 0.60561216 -0.0961494 -0.1914343 -1.8547974 -2.1623142 -0.34098524 2.2185724 -1.6044521 2.4686933 1.7284862 0.53939056 2.798641 0.7865854 -1.0803509 -2.585425 -0.5036109 2.8661704 -1.8403428 1.8952588 2.1597881 -0.41080046 -0.65580636 3.443556 1.0198705 -4.8663216 2.2652543 3.5028474 2.5058525 -1.2689044 -3.382459 2.3229525 2.4292943 -0.94479334 -0.3271748 -1.3128082 1.2415103 5.5517464 -4.9646673 -0.47426325 1.3320249 -2.149182 1.1289623 3.4433014 -2.920934 -5.359129 1.0677987 -0.21406484 -0.08935942 3.4963279 -0.52560514 -0.54218185 -2.8709912 -0.8253252 -0.59776664 -1.8313407 -0.7941725 2.5583444 -2.7641351 5.8172956 1.7629648 -1.7921166 -1.4205798 0.31199193 -0.56966674 4.0269475 -1.1713878 1.5193927 -1.1572639 3.502151 0.6454164 -3.4540637 -0.40731257 4.294798 -0.8653295 -2.9663837 0.015050352 1.570527 0.00011794269 -3.423868 2.363741 -0.75850445 0.03368155 2.9859614 -0.9190946 0.08488442 -1.0096023 -3.8162472 -1.8996768 1.3510643 -0.18617007 -0.4092148 -0.68576574 -1.3348856 -5.0380864 0.5700733 2.1444812 -0.9647041 -0.5027319 1.2945373 -0.8585768 2.7240353 2.1928935 -0.56034493 3.7793095 0.9265946 2.1392593 3.6463096 -0.45952255 -3.0828438 0.9305823 0.8001843 -1.3886182 1.1877381 -1.1409042 -4.1215396 0.4183485 -4.0253267 -0.10067605 2.6835318 0.29429206 0.81949455 -1.545862 1.1206706 4.981017 -0.24978018 -0.98447114 -0.37212777 -0.27366114 -1.5194783 0.009224629 -0.5646885 0.0010564569 0.010726776 -1.8037746 -2.2176585 0.32359308 0.8379459 -2.1650093 1.9820726 0.1793859 -3.0500796 1.2576612 1.3833336 3.3750696 1.958447 -0.6095948 -3.1050153 -0.53207064 2.3022718 -3.3070946 2.786613 -2.5571077 -1.7272197 -1.9714228 -0.8905971 0.30652228 -2.4564378 -0.92009354 0.9003843 1.0930346 1.1173073 1.1578777 2.3127456 -0.063544735 1.3890884 4.6431246 4.4872675 -2.2413373 0.7446359 1.7115574 -0.8278879 -0.18648769 -3.35066 -2.3160393 -2.5734613 2.3781393 2.0473802 -1.5149794 2.6939123 0.112248555 1.724642 -0.42060214 2.5472486 -0.8648466 2.637183 -1.8745084 0.5640056 -2.5079477 1.0727029 0.29917565 2.2553923 2.8920183	2-iodobenzoic acid is an iodobenzoic acid with a single iodo substituent placed at the 2-position. It is an iodobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-iodobenzoate.
39912	-1.7427205 2.379385 -1.7392131 -3.2487745 -1.2045078 -4.7656417 -2.3124928 1.1579957 -3.4865549 0.9172009 3.5534358 -6.5302715 0.80004585 3.7873623 0.71566147 -0.6340915 -0.78395176 -0.95706 -5.5742087 2.51296 -5.382743 -2.0580382 -0.8672982 -5.0521326 -0.66057515 -0.7333989 -0.18190421 5.5927935 -2.3141656 -3.2267478 0.24494873 -2.5820792 0.06161076 2.4206932 1.6405301 3.476962 0.32724637 1.27033 -1.5369812 2.871887 -1.6258014 0.69114244 0.65456927 -2.6723132 -3.768654 -2.1879096 4.2778807 -0.7810491 -0.36882818 3.4563277 4.061389 1.5100188 0.50939345 2.0826387 -0.232449 -0.8052477 0.26671728 -1.7880287 -1.646855 -1.3055055 -2.6510277 -2.6903944 1.2897791 4.018004 -1.9389511 2.264308 1.9901043 0.76950824 -0.08018982 0.5389372 -0.3458505 4.0967264 -3.2411175 -0.38688543 -2.07373 -1.2049948 -3.0792685 3.3195784 2.6110926 5.0239744 -0.2528463 -0.5582174 -0.09301342 1.5347013 0.43972546 -2.6033256 0.54741454 0.15249352 5.629589 -1.2213205 -1.5989084 -3.3034055 -0.9568949 1.0665549 -0.26582465 2.667722 -0.31235498 1.2330973 -5.0643597 0.31417707 0.12513736 -1.507786 -2.9703054 -1.9711156 1.6571121 -0.02541101 -1.9363443 -1.071848 -0.623853 1.758736 -1.8292361 -4.901797 -4.758178 -1.3014492 1.4035296 -1.5487139 3.3216023 2.488104 0.5207204 3.5753555 0.1433723 0.80251336 -2.79082 0.31150675 2.6259325 -4.135775 4.055188 6.242916 0.08634191 -0.82970315 5.8717375 0.16772056 -5.8192263 1.5725473 2.286193 0.5472329 -2.2987988 -1.0447341 4.7301183 0.5472368 -2.9141614 -0.15163025 -0.75996494 2.5945141 6.459089 -6.822956 -1.061677 1.1042422 -3.5418713 0.9842499 2.3847113 -4.0988913 -7.4950476 2.3096068 0.23704585 -1.3385091 1.7958689 1.5877447 1.3637055 -3.4900525 -1.3540696 0.17911828 -1.1026839 -4.1220236 1.2151867 -2.161436 6.5162053 2.4854503 -1.6885445 -1.6755583 -1.2587435 2.3861625 2.3611422 1.0385362 -0.38320652 -3.4001398 4.8276978 1.9240364 -6.2258077 -4.523325 4.9612346 -0.8559005 -3.3990402 0.48815656 3.6070848 1.7615771 -4.0644684 2.702248 -0.037365556 2.3743725 4.7677736 1.6906841 0.596244 -3.5963933 -1.5401044 -1.6131766 2.0515034 2.1188815 0.5401191 -0.582216 -1.1729523 -3.1209862 0.72375506 2.7240577 -0.009691376 0.17242277 1.6964444 -1.0674654 3.8319535 1.4883082 0.26335818 0.90741324 -0.482935 0.9523116 1.668729 1.5708604 -3.1803892 1.8634357 1.1340504 -1.5340958 0.033595115 -3.3055208 -4.3832226 -0.397311 -6.6127334 1.1871063 1.9739811 0.741951 -2.5172267 1.0771484 2.3447397 6.1213727 -1.4237438 -2.547324 0.95446295 -0.19099525 -0.35064209 0.013627339 -0.041787624 -0.29573658 -1.475283 -0.16788153 0.559656 0.32397085 0.79136837 -1.8389107 0.34169656 0.083890945 -3.9291258 0.4352901 2.2415905 3.6423016 0.5247382 0.8301624 -3.2602992 -0.5742016 2.4879038 -1.1831809 0.303567 -0.9061176 0.032828797 -1.5810243 -2.7208834 1.781351 -2.3765922 1.2265071 0.8837183 0.074047685 1.7441368 0.63987195 1.0608817 -2.6806302 -0.9882295 4.325618 6.8891664 -2.3606603 2.3060966 3.1123338 -0.7422782 -1.1254203 -5.882312 -2.8470123 -2.7038171 4.894366 4.3209352 -0.91800416 1.1311691 0.3427425 3.606558 0.2262583 4.1415606 0.66307604 4.3820734 -4.829843 -1.5123091 -4.352771 -1.0487171 0.11687046 0.50161874 2.4291737	Dexibuprofen is an ibuprofen. It has a role as a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It is an enantiomer of a levibuprofen.
91828201	-0.57471466 2.8091004 0.032557473 -2.3267171 -3.0181527 -2.8998322 -2.6217957 -1.3593127 -0.86202276 1.5872682 5.5252028 -2.151033 1.997871 3.7559273 1.3688054 -0.794297 2.0008085 0.06498931 -6.4692097 2.7800944 0.3362924 -1.6764445 0.15625802 -2.4847925 -3.5809677 -1.1248083 -0.033160836 6.2967896 -0.7591763 -2.6205447 1.2200152 -1.665985 -1.2875388 2.6781557 4.7782474 2.1231003 -0.8108142 2.3022454 0.42208412 -0.78887486 0.36222544 1.48457 -1.1968486 -3.4903705 -1.6387051 -1.7758684 0.54934496 -1.0331 0.074502096 2.5735683 3.8331616 -1.0558808 1.6424594 2.1636262 1.6141269 -0.5109595 -0.3553099 -0.59349155 -1.4799569 -2.5751953 -1.0132382 -1.9841151 -0.39067453 5.2160697 -0.8570317 0.29889497 2.2002122 -0.6363325 3.0093975 -1.5722854 0.31522843 2.6511905 -3.4893966 1.3454922 -1.1929388 0.68978965 -4.9148626 3.8792424 1.126157 2.6840537 -3.1746874 -0.6649974 -0.47742462 2.2862232 1.2749013 -1.3924369 -1.1611786 -0.94380164 5.890505 -2.1177304 -0.9798822 0.092785925 2.551521 1.2486713 -0.58294594 1.4376006 1.9616742 -0.0865282 1.4698646 -0.7292843 2.9295206 -1.6255317 -2.0335944 -2.2683525 -1.5907366 1.3645171 -0.5660555 -3.4144554 -0.098385915 3.9796093 -1.7648551 -2.027292 -5.2925615 -0.80013806 1.1125035 0.7634743 -1.7976406 2.5084836 1.0230978 1.4859545 2.6812725 0.40317696 1.5405111 0.5920875 2.5727143 -7.6390195 4.920635 3.7246122 -1.5497794 3.3438642 3.0333624 -1.2351385 -3.918578 3.3696146 2.7651505 -0.14855415 0.3479849 1.3728769 5.214872 2.6630232 -1.9058789 0.06349302 -2.4009051 0.21888575 3.7922935 -7.3480144 -1.062448 2.9554076 -1.9621696 0.15987407 -0.65449643 -0.054967057 -4.2167406 2.0677185 0.5703112 0.7867678 1.1065048 3.0886016 5.211788 -3.1448393 -4.913546 1.345049 -0.5695522 -2.513472 1.987164 -0.9170649 4.4432096 4.6846848 -3.787403 2.1843956 2.4663622 4.7798076 -0.230295 1.7270652 -1.2051376 -1.1803627 4.5023932 3.01836 -2.3588045 -3.2066722 0.3016644 0.43901467 -3.2002172 0.33286256 1.6497707 0.31283024 -2.832435 1.4564248 0.5803377 1.2969562 0.5973438 3.7366235 2.306358 -1.8014574 2.2623873 0.09572855 3.1641576 -0.12700625 1.4962925 1.0453314 -0.5997633 1.5237937 1.1001219 2.0187964 1.4459941 -0.4324406 0.2278404 -0.051658213 1.0537887 0.8284373 -1.3731338 -0.967008 0.7374406 -2.728155 0.6838924 0.88216275 -0.60511476 0.26237482 3.0792718 1.1206526 0.60734963 1.5205923 -1.6910145 1.9467566 -4.613546 1.246856 -1.0428016 1.4600204 -1.1867698 1.482171 2.5732064 3.2959673 -1.0058602 -2.70405 1.9360137 -0.0056692157 1.6285238 -1.1321089 -3.8902264 -2.0111601 -0.3973561 1.3925984 0.71707165 -1.8353944 0.07663061 0.30463624 -0.27981117 -0.15038797 -1.7211913 1.0557203 0.4648458 0.27466616 1.1592798 0.22744921 0.65524507 -0.61183035 1.2062658 -1.4338219 -0.6905346 -0.17769912 0.3453039 -1.27879 -1.2691401 -1.223036 0.98770493 0.990821 0.6578338 0.6763127 1.47323 -1.2134877 -0.7887683 -2.2773213 0.7179082 1.5443996 2.4834847 1.694931 0.036311656 -0.31798032 1.9737902 -0.39315355 -3.7064755 1.0562716 -3.7875357 2.642969 2.9829712 1.404337 1.0282555 -0.92274195 1.8779331 0.89461136 2.3647192 0.24345881 3.7040367 -2.909882 1.0945486 -3.2170868 -1.4941549 0.23227659 0.09528935 2.348896	(2E)-1,4-dimethoxybut-2-en-1-yl acetate is an olefinic compound that is but-2-en-1-yl acetate substituted by methoxy groups at positions 1 and 4 respectively. It has a role as a metabolite. It is an acetate ester, an ether and an olefinic compound.
17517	-1.2241979 2.5843167 -0.7893033 -3.1618037 -1.0843337 -3.7622373 -3.0939753 0.5621524 -2.7028084 0.4519457 3.9468296 -3.3174226 1.615238 2.2490747 2.0851166 -1.4779 -0.022364564 -1.1313422 -5.60024 3.4588087 -3.3838038 -1.7811878 -0.795043 -3.7317145 -1.9817735 -1.5471607 0.14854889 4.7972226 -1.3311144 -3.9230697 0.8308213 -2.0444689 0.055660293 3.6866274 1.6414651 4.1926575 1.2792997 1.7976885 -0.27220505 1.0658574 -1.5234292 2.2801118 -0.036292087 -2.7868721 -0.97900987 -2.820531 4.794496 -1.9153665 0.052047133 3.0726705 5.7822647 -0.26412958 1.6370206 1.9084584 0.46284628 -0.63815475 1.1476446 -1.0821857 -2.570733 -0.4489687 -0.94635487 -0.7260685 1.2611518 3.2597182 -1.8188778 2.053835 0.7412083 0.53480136 -0.8768948 1.4010704 -0.48403934 3.8890731 -3.835781 0.55489326 -2.3956003 -0.40559793 -4.1298003 2.6388009 3.40064 5.798756 -0.5568237 -0.744965 -0.57545024 2.2255023 0.0004695505 -3.5526521 0.21623859 -1.5653455 5.5364304 0.11753023 -2.833336 -2.9793937 -0.5333442 3.0444834 1.1665094 2.7618077 0.84220093 1.0955704 -2.6451652 0.20663625 -0.43853158 -2.916434 -2.4160407 -1.447425 0.0124246925 -0.13396364 -1.479801 -4.193743 0.17877135 1.8346158 -1.7954984 -4.6209083 -4.105409 -0.3507173 2.456108 -1.8902426 2.4005811 2.901096 -0.38031757 2.636874 0.67587286 -0.57588995 -1.362348 -0.30805397 4.0984344 -5.301189 4.859465 3.3751693 0.059767902 1.1919223 4.2309866 -0.4363578 -5.953774 2.6210408 2.039332 1.2473377 -2.6513379 -1.6963652 2.7818644 2.587129 -2.3733928 -1.0366781 -2.014442 0.95014703 4.8091207 -6.0208592 -1.1687086 1.00018 -3.4800072 1.1413862 2.5184026 -2.5773094 -7.02836 2.519728 0.94019747 -1.0294994 1.0520283 -0.2055701 0.9362289 -4.184477 -2.2080648 -0.7479664 -2.9013898 -2.6045504 1.7331367 -1.0906496 5.3595667 4.192438 -2.5568054 -2.3394685 -0.6767632 0.90730023 2.9605987 0.6525094 1.2086738 -3.0295858 3.117168 2.7903914 -5.5895157 -3.0015757 4.1967 0.30172676 -1.6567423 1.167849 2.0226512 0.33797455 -4.3910456 2.7654064 -1.5504082 2.002121 3.479787 -0.16171584 -0.08574174 -2.692646 -1.2131906 -2.3190687 2.2640653 0.22782066 0.7045035 0.046578646 0.51971924 -3.5064826 2.1052544 3.1203835 -0.9234248 -0.05725301 1.1073846 0.43276364 3.2519262 2.5368645 -0.49187618 2.370291 -0.22211094 1.1311244 1.9561497 1.8180315 -2.280372 2.5384862 0.15846246 -0.33238685 1.831945 -3.9895804 -3.4811945 -1.6102765 -4.516718 0.4773416 4.01593 0.04176098 -0.46168992 0.30523723 1.6542234 5.866208 -1.0865859 -2.062124 1.1873474 0.7763024 -1.2522594 0.07953059 0.67150724 -0.13181117 0.13393304 0.44817215 1.0779736 -0.4877379 -0.35010412 -1.315404 1.0486547 -0.11296842 -3.100003 1.5567539 0.94734526 3.2000067 3.400056 -1.3053352 -3.0509336 -0.45443425 1.2931284 -1.5576112 1.2297256 -1.1352862 -0.27675268 -0.56311 -3.46472 0.8764087 -2.7867799 1.0069174 -0.83377194 1.3948942 1.8050717 2.1351056 1.7545558 -3.035651 0.9435396 4.440404 5.961368 -4.5553546 2.9472682 3.2368665 0.3775713 -0.85843855 -5.6363287 -3.5599122 -3.607392 4.341741 3.655024 -0.680102 2.3277864 -0.05281268 2.692516 -0.96188045 3.599514 1.8104285 4.453785 -3.8019767 -0.33577633 -3.865644 -1.5801663 0.6784754 0.3364203 2.514825	Isoprocarb is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It derives from a methylcarbamic acid and a 2-isopropylphenol.
117990534	3.0914044 8.337364 -1.6141213 -3.2207477 -3.14325 -5.4445276 -7.1878037 1.5176809 -8.063322 8.89481 9.353534 -5.953283 4.016828 6.233228 3.8411653 -4.457872 6.061482 5.0089293 -11.575664 3.2323477 -1.9904013 -4.032964 -0.96075755 -6.3459606 -3.7967336 3.7763577 1.8991 10.836498 -2.9124262 -7.120104 -1.3897604 -4.7887588 -2.1215253 5.290136 11.633107 6.309961 -0.26209664 6.6016984 0.48298293 3.3509293 1.4337342 -4.9357953 1.8165854 -2.9173014 -6.4187818 1.46438 0.5860183 0.39548224 -2.2774148 3.3788264 8.32072 3.7082312 7.011406 5.4103556 0.632471 -3.0171058 -2.6292012 -1.429771 0.63858354 -3.8218453 2.0089302 -6.3985076 -2.7890306 7.9670186 1.0497005 0.9912422 2.4744003 1.871098 3.4494476 -7.7248564 4.9653034 0.106767565 -3.9696062 -0.2219503 0.20122388 0.03101109 -3.0823035 8.410878 3.935889 3.4830058 -1.622098 -0.43965226 2.8657339 8.875709 2.1224866 -1.1001363 -1.9102402 -1.9628643 9.013424 -8.000132 2.6398823 2.652174 7.0313916 -2.0913775 -2.6319344 0.4419648 -1.5124544 0.500189 -1.132581 0.79072493 1.1899399 -1.8266356 -6.6046705 -1.0367754 -2.837927 4.630944 -0.36519593 -0.75790805 2.4856546 5.0452595 -4.723997 -0.54441935 -9.717939 -5.340497 -0.4597116 1.5546192 -4.7581325 5.2530847 5.252431 7.737613 9.911515 -1.1904595 1.8208055 -0.079349354 8.71131 -15.480193 9.746154 9.794254 -4.4371543 8.903119 9.286612 -4.509478 -4.8732853 1.178788 8.590218 -1.8011652 3.5067246 1.3597258 8.8946905 6.1677146 -1.9354774 -0.29566494 2.2370918 5.3774548 8.328212 -10.373276 -4.2672696 6.4961696 -6.464031 -1.8187579 0.42062038 -4.540864 -11.919355 2.184788 -1.7266134 -1.027257 1.4005291 6.3752723 10.408264 -4.004184 -8.67021 6.076973 -1.8488555 -4.519618 7.964336 -0.5882352 4.0754933 8.516528 -4.5555873 2.9905796 -0.13044074 6.591734 1.0618798 3.0677836 0.29040125 1.3264747 8.267511 1.9283112 -3.8426213 -0.38632932 2.2994738 2.7590387 -6.2310624 -1.983923 5.7442975 0.62455136 -6.8646855 0.638411 2.198735 4.67829 3.3747253 8.493473 1.8129352 -1.3261544 1.3484657 4.491276 7.6342626 2.9805057 4.911336 3.0240047 0.18247116 -1.7679565 1.2892092 1.3347734 2.0295951 -2.358317 1.6942518 -7.2553744 3.6015286 -2.3183174 -2.175146 5.566741 7.1792245 -7.2359056 5.329649 -3.8559823 -0.08198309 -5.8996744 3.874945 -4.6261926 -1.8114485 5.011011 -5.633514 3.5390868 -12.392417 2.1932852 -5.0008645 -1.9129936 -3.0975049 2.0763707 5.311851 3.078192 1.9750601 -5.540688 1.494851 -0.33982062 7.6082635 -3.639701 -6.0965705 -8.188597 -4.323331 -3.5029438 -1.7916965 -1.6083212 -1.79576 2.263073 -0.6235959 0.32682046 -5.323823 6.3378735 8.401475 3.1243138 -1.8855045 2.0100665 4.2874174 -4.0225854 10.198473 -2.0844042 -7.5453515 -6.1480513 2.348093 -5.237214 -5.6091924 -2.052123 -2.0463738 1.5944109 6.8692093 -3.9324074 5.7511315 -0.532887 -4.244773 -1.5602692 -0.116618104 3.4691982 -0.67988956 8.648663 0.32971603 3.1415656 5.409573 -5.420561 -8.515527 4.917444 -1.9864908 3.0409815 6.247204 4.5364523 -0.62955785 -2.210977 6.9827895 6.96063 2.03351 1.4826753 5.632434 -0.81163454 3.0305197 -1.9696631 4.5005007 0.4656092 0.6843634 3.280935	15-deoxy-Delta(12,14)-prostaglandin J3 is a prostaglandin J derivative comprising prostaglandin J3 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 15-deoxy-Delta(12,14)-prostaglandin J3(1-).
46878424	1.9355457 5.430585 2.8592174 -6.9637637 0.332927 -5.888719 -4.057364 3.7893567 -5.983221 3.5964506 7.3629136 -7.4265513 0.41269305 -1.110157 -0.793926 -2.4487987 -1.5985651 4.5035334 -10.070091 0.454915 -5.7308874 -3.684498 -1.0026274 -10.474989 -2.7643316 6.860498 1.4379154 7.4697323 -4.267916 -4.547018 2.0945525 -5.703307 -2.0985956 4.7879953 8.180965 5.3772674 -3.9348457 10.179375 -2.289772 4.8215137 -1.6650906 -9.475023 -1.1847298 -1.5692893 -7.646868 1.0289248 -1.6918958 3.5056596 -1.4587321 6.801505 6.7870936 3.3261046 5.5605707 3.9025483 3.2020931 -6.008447 1.8612207 0.33548832 0.040664554 -3.831131 -1.4066167 -9.519939 1.7999951 10.745004 4.364284 0.3067512 0.57316977 -1.2648842 2.2166123 -3.3594081 0.21876967 -0.6197779 -3.5674036 3.7017028 -2.339769 1.6362438 -2.0012627 5.732603 1.0829526 2.1247048 -6.022494 -0.7842435 1.5766462 6.9767056 1.9528064 -1.5449158 3.6708593 2.2193632 10.521874 -3.9561944 2.7199469 3.6115959 4.2799826 -2.2510142 0.1262275 0.81113553 -0.20893875 1.3226106 2.7320402 5.304576 5.292849 3.706849 -4.688585 -1.6175 -5.492603 3.6520424 0.31161088 3.6241806 3.0490668 6.1574483 -4.620335 2.3074224 -7.158595 -2.2463446 2.4430208 -1.259478 -4.0471253 4.259802 6.307643 8.202091 10.609515 3.799204 -5.592412 0.4915829 3.983949 -12.831368 6.5484543 10.385131 -0.8789815 4.429014 9.219143 -4.6978426 -3.6087613 2.830403 6.364433 -3.0780149 3.5142667 1.3119265 11.899351 -0.5022572 -5.5997357 1.107694 2.537894 5.446374 9.778839 -12.857352 -3.6330016 9.246062 -6.9176655 0.99559104 1.9834623 0.092562005 -7.7368402 2.7640104 -3.2039368 2.690044 4.2561517 9.209457 11.962865 -0.76279086 -7.650258 3.075301 -3.5671308 -6.623863 6.8472753 1.1938643 5.399973 6.4766755 -3.5362437 6.939122 2.2340117 9.23011 -1.2748222 -0.77781564 -2.877886 0.20248726 12.521585 4.909734 -9.56807 -11.546916 0.031317443 1.7792122 -5.384192 1.1460416 6.241131 3.2553525 -1.4799193 -0.47337943 5.594177 7.711304 2.53026 11.767836 -2.668289 -1.3315027 -0.13901737 2.9181163 1.317822 4.929651 5.1427436 1.643198 -3.0553722 0.46885818 2.9956794 2.0964108 3.272007 -5.674859 -0.2362214 -1.5380741 1.1142154 -0.07040489 -2.3533905 -0.48530784 4.0351276 -7.200386 -0.6738877 -0.3854199 -4.369267 -1.5483172 7.248492 -4.154565 -2.7129085 5.389012 -2.5691438 4.344244 -14.716221 1.8195432 -5.959344 -0.060174085 -5.6020966 7.8502827 0.19837166 2.1116397 -3.231386 -3.1215725 2.62656 -2.1574168 8.4163 0.059717942 -5.2243075 -0.6865679 -1.3386203 -3.1322205 3.2055912 -3.2466974 4.337277 4.0687213 -1.0758853 -2.1010976 -4.7369823 7.8837166 5.583084 0.22676468 -0.32302904 3.49019 2.753366 -4.2111106 5.496691 -6.3731546 -5.641274 -2.2990248 1.9542959 -4.2993093 -0.5650582 -3.8802075 4.9734616 0.9708102 3.7131999 -4.6299124 7.9944763 -2.7370915 -3.7120938 -3.3352578 -1.4818273 1.010809 2.4783432 10.559688 -2.2116294 -2.3951998 6.0177236 -3.6740236 -4.15102 0.76987344 -3.0326767 -0.29100028 9.186981 3.6413403 -0.71768415 -0.25663224 6.789194 5.9031734 6.4152865 2.3026953 5.7430506 -2.7315018 2.3602817 -6.422593 2.6116934 -0.0827803 3.6045103 3.3175826	Sphingosine(1+) is the cationic sphingoid resulting from the protonation of the amino group of sphingosine. It has a role as a human metabolite. It is a conjugate acid of a sphingosine. It is an enantiomer of a L-erythro-sphingosine(1+).
10144	-2.5957272 4.487988 -3.6560256 -1.9669857 0.6517387 -6.479368 -7.853834 2.9453754 -1.043483 1.0980325 5.4324865 -6.9108677 0.07189856 9.79942 5.319247 -1.5401709 3.8222895 2.8926816 -10.17907 3.6269016 -3.1357446 -3.6503818 -1.644555 -3.8520932 0.08640711 -1.5048233 -3.65379 8.139117 -1.047999 -4.254635 1.0705217 -1.2763084 4.209317 2.4430056 1.2309431 4.192091 1.6044115 1.8431717 0.8570178 -2.8023698 -1.903576 1.9246349 1.3208023 -5.0530457 1.066953 -4.6318936 9.370392 -5.8104563 0.039358877 2.5177522 6.66053 -1.5285153 4.478905 4.7728457 -2.658624 0.7699058 -5.9582124 -4.8185244 -4.671234 -0.5034667 -0.6053988 -1.1954724 -3.1371574 2.037809 -2.4033191 0.24475309 0.8604872 2.680961 -2.160985 4.954213 0.6919576 -0.2693186 -0.09834701 -0.8830241 -1.291575 -1.3753304 -6.261102 10.467435 8.657447 8.016835 1.5072813 -2.7452528 3.224409 1.1095427 -2.0742693 -0.67680967 2.021967 -6.022844 9.271873 -4.0662775 -2.6680872 -6.7470427 -1.8594565 -1.2537386 -0.99434996 2.0076914 -0.217127 0.93788093 -4.6503606 0.0010714009 -3.5942264 -7.043527 -6.7740808 -3.5647683 6.6045966 1.5453532 0.6330297 -4.4201994 2.1930397 0.52565587 -2.754388 -2.8194532 -3.1639786 -1.9608734 8.92456 -3.7913833 0.8445421 -0.08895778 4.5567083 6.3236833 3.09121 -0.8615808 -5.3102694 -0.35842937 9.691485 -6.961468 6.568942 6.0012984 -1.3301238 1.8160466 3.2795742 1.9086342 -8.039672 0.5566569 10.234672 5.626321 -1.3330281 -5.4908843 0.77265066 8.635846 -1.9906086 -0.8730391 -1.7048138 5.168214 6.716367 -4.906289 -1.6520312 -0.69062585 -8.237616 -0.096436 8.788514 -4.386522 -14.045919 2.7583163 -1.3561467 -0.77282166 4.629634 -1.0622337 -1.3127667 -8.437126 -0.77322197 0.1823938 -3.725887 -2.281135 6.0983663 -3.638518 9.48676 3.3017385 -1.2910324 -5.566521 -1.424557 -1.7176378 6.4169397 -2.3555727 1.3472228 -3.0227413 2.2246997 -0.24256593 -3.3075612 3.4827228 5.2142773 -0.7976929 -6.447455 -3.6332276 3.5027802 -0.38804978 -6.3760476 4.5838423 -1.3960423 0.07966082 6.346269 -2.8758457 -0.40775168 -0.6594821 -6.3455796 -3.7115474 3.9270067 -2.6420445 -1.1111188 -0.71399015 3.2540185 -9.072678 1.6631333 3.7464108 1.0486268 3.238418 -0.013727471 -4.073726 6.1703997 2.0742102 0.121338844 8.139866 2.566928 1.8162847 5.076569 3.1578012 0.2964482 3.3018823 -3.605532 -1.9110143 3.602689 -11.259663 -6.065033 -4.4646244 -5.2213225 -1.2981559 7.8418436 -4.555053 4.1919575 -5.6895347 2.7389655 8.313294 5.362527 -2.4049187 -1.2919348 0.7172183 -3.3430464 1.5688776 2.2655947 -2.4793851 -1.0944543 -9.778967 -8.385899 0.8758345 0.8242061 -3.8716838 6.0173807 0.5557364 -5.605659 -0.41781455 3.7301826 6.1894903 6.4770985 -1.3930928 -4.274814 -0.02955208 4.467018 -5.1244607 0.22357193 -8.130508 -1.2748241 -5.317802 -5.807715 5.534027 -7.3049226 -0.4674685 -2.7580094 1.4257778 0.68707716 5.768962 2.6369228 -2.5963237 1.9433956 9.972909 11.679951 -4.19982 4.3630524 4.677537 -0.921311 -2.0014858 -10.350179 -7.342937 -5.4147305 9.282806 4.673766 -5.35568 2.6111727 -1.8396745 6.430168 -0.80840117 0.6598587 2.3335466 6.298733 -2.7905903 2.8187585 -5.131608 1.8516198 -0.38288826 0.83386105 5.954884	Liriodenine is an oxoaporphine alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2. It is isolated from Annona glabra and has been shown to exhibit antimicrobial and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent, an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an antifungal agent. It is a cyclic ketone, an oxacycle, an organic heteropentacyclic compound, an alkaloid antibiotic and an oxoaporphine alkaloid. It derives from an aporphine.
102514996	4.0324817 11.125193 0.5611749 -4.0998597 -7.9513364 -18.430874 -4.290863 -2.7440364 6.9017825 8.133685 6.9518723 -12.110773 -7.8929844 17.064394 2.0594711 1.4218686 10.457796 -7.7487235 -26.41836 13.153629 -13.495726 -18.479399 -12.875829 -4.9025455 -16.345642 3.9755309 2.7227523 20.67234 1.4036447 -9.190154 5.2359643 -1.7473576 -1.8549402 12.748991 24.328354 1.6241304 -5.1548805 7.8897257 -7.205019 0.8916874 -11.84994 2.2590315 6.4740596 -1.5963414 -4.7567697 -2.548774 4.5101604 2.730385 -1.3376569 17.862398 12.098734 -5.389353 9.859793 -1.1267334 10.104603 6.701894 2.3426466 11.763291 -3.9536462 -3.1185822 5.3319125 -13.7876005 0.7924075 17.277628 -7.7694607 -3.4752617 8.081338 9.382082 0.7426985 -10.705133 -5.3199673 9.5593815 -12.445079 -0.04568076 3.7718043 -8.494677 -13.449641 16.97865 3.4115791 9.093182 -9.061455 -4.967984 -3.702211 10.175603 6.02055 -10.660463 9.978653 -2.6931 18.665863 -7.396214 2.196549 -5.4322405 -3.0641472 2.9587684 -3.919734 6.3361616 2.927574 6.105186 -5.1241302 -4.197355 7.2857127 -8.549088 -14.259842 -0.95978427 11.7259245 4.6974955 -10.826125 -2.4903736 -6.1937027 8.902889 -12.527028 -0.6823573 5.2837915 -1.1058944 14.5366 -10.601012 -3.7173269 5.1086 11.914375 11.51738 8.564785 5.25618 -11.649785 -3.5382423 8.901116 -22.072369 19.327291 12.298321 -13.337727 9.576818 5.990135 3.9091554 -17.536972 9.1182575 20.046907 3.117046 7.397224 2.5688422 17.367247 13.683643 -11.5110235 0.646749 0.69560885 7.147176 14.26649 -10.488629 -10.126256 13.839813 -10.968587 0.39227906 1.5192747 0.16207072 -15.773201 6.2085733 6.1668906 0.16853148 14.91558 9.505846 15.9917 -8.495925 -16.21815 2.9941356 -9.540704 -6.959825 -8.541172 -3.245209 25.422873 6.777339 -9.239884 -2.634961 1.4868003 13.922739 5.193032 -0.14277051 -6.3708043 -3.1570249 9.470794 16.528332 -5.970894 -2.7801542 -7.4490237 6.17508 -12.868263 2.2120323 6.8569713 -1.4195634 0.9769021 -4.2188506 6.476373 4.8871994 10.027752 12.170621 6.685176 -5.644982 4.6536584 5.6716943 7.416858 3.088059 3.9445539 4.7588725 5.644207 4.023801 9.574055 13.913412 8.876964 5.7770004 1.9678077 -1.0855484 3.3275974 8.022889 5.8774977 -5.169484 -11.600589 -5.006913 -3.6673474 9.640604 0.3375273 -2.153804 1.838116 -3.320523 1.1678917 -8.018874 -3.4404275 6.338575 -3.675075 -10.944357 -10.528197 3.2876327 -0.9605831 9.33521 2.3036966 2.665416 4.6229806 1.3829321 3.7149792 0.50569516 10.19037 0.8448272 -8.3404045 -12.013729 -9.795324 -1.0341288 -2.5542886 1.1097754 3.631292 2.2484176 -3.4933672 0.6504403 -4.970528 -6.7931914 6.6541753 2.6175795 -5.7741423 7.7912397 4.9823475 10.813461 5.6348314 -10.340349 -3.1603584 7.9025016 -9.029423 -1.3268127 -3.701147 1.4563091 -2.0231423 -3.310698 7.8863277 -0.86197716 11.426441 -2.8147323 -0.097275555 -3.6670318 -6.801668 3.9524312 18.969316 8.482548 0.19495921 -5.5872035 1.6761941 -3.7693796 -8.339955 -4.2960706 1.4018577 4.478183 8.983246 -11.028442 -16.501877 -3.7906642 16.6416 6.665479 5.286247 -5.1258187 24.17421 -6.91945 -3.9462016 -22.016392 -2.7398896 -5.061504 5.804396 6.9886107	Castasterone 23-O-alpha-D-glucoside is a brassinosteroid that is castasterone carrying an alpha-D-glucosyl residue at position O-23. It has a role as a plant metabolite. It is a 2alpha-hydroxy steroid, a 22-hydroxy steroid, a 3alpha-hydroxy steroid, a 6-oxo steroid, a brassinosteroid, a steroid saponin and an alpha-D-glucoside. It derives from a castasterone.
50900510	4.439867 3.8701463 -1.3458439 -3.354085 -4.813217 -3.870289 -6.652775 -2.160366 0.76252156 3.0632415 8.223514 -7.709841 0.15582389 12.900421 4.130407 2.2777395 7.988846 -0.4112481 -7.525469 5.6468077 -4.141162 -5.4199295 -5.346539 -2.049659 -5.213455 0.4521167 -2.2321553 13.252161 -1.5526396 -3.7485268 4.1357117 -0.623412 -0.06933826 5.958879 7.8753586 -0.05251251 -0.6797069 3.5450375 -2.8371458 -2.0624356 -5.0781126 3.091897 7.149492 -5.3256145 1.824753 -4.49723 5.2392178 -3.5388658 -1.0561086 5.417445 5.954478 -4.891592 1.989965 1.2928069 -0.17352 5.6367354 -2.3221664 4.317477 -2.5896175 -1.0376446 1.628423 -6.3127317 -3.2584202 10.767298 -1.3194915 -3.3419864 1.829848 3.5475347 0.65921974 -1.216736 -2.947515 1.6097059 -3.1251042 -1.688721 2.0911458 -3.6053102 -3.8666477 11.568345 6.328584 7.768535 -1.8943137 -1.5198636 -1.2156442 5.7051935 2.1063209 -5.850936 1.2755326 -5.57725 14.044656 -4.2139006 0.7988323 -3.475089 -4.2092814 1.5376172 -0.39575833 6.52137 -1.0356511 3.0121994 -5.2193685 -0.88635325 1.3107795 -9.973425 -6.5127463 0.36236197 4.5941734 3.2873633 -3.6685524 -8.967948 -2.9340618 5.202642 -4.3436055 -0.18725994 0.5191703 -0.40840864 9.1773 -4.6389318 0.5609304 -0.19996303 4.6267424 6.812666 2.086775 2.6498094 -3.9473517 -0.5033204 8.89146 -10.826166 8.71455 4.3431144 -2.869475 5.1561527 2.0040889 0.980846 -11.63206 2.245431 8.9367895 4.8800144 1.2552686 1.6435435 7.000912 7.185921 -5.5070086 -0.061836272 -0.8046516 1.8643143 2.0480688 -7.2539167 -5.7320685 3.621789 -3.9390206 1.2593943 -1.7484741 -1.410247 -8.846834 3.2978485 2.213421 -0.06057352 3.5680847 3.0605388 3.5252664 -4.849008 -3.3484936 0.09939138 -4.7170105 -4.4152274 -3.9464562 -1.7522323 8.998857 3.9142401 -3.502017 -3.6851866 -0.33788544 4.6417546 1.9906306 -0.27602482 -2.9322186 -2.256233 -0.9835763 5.152405 -4.850664 1.4578642 -0.5709841 1.9324971 -6.9287786 -0.8301047 5.0657716 -1.4059607 -3.3820148 3.3835812 -1.1018165 3.096693 5.786122 1.9773822 2.92909 -3.5722725 0.12038689 -0.902989 4.797787 -2.8340874 1.514783 1.5326444 4.823352 -0.20692359 4.2470484 6.0565257 2.8715668 3.0802135 3.100588 -0.8500048 2.157318 4.886006 -0.4824526 -0.54476047 -4.205403 -3.0483809 1.4718146 1.5545151 0.81608343 0.29154587 -0.034365445 1.2284487 5.9409933 -7.7805076 -4.065468 -1.6471089 -2.2198017 -5.5968633 0.7220575 -1.1847812 1.5205474 1.344838 2.3533194 4.311262 4.065741 -2.833642 2.0015056 2.4875028 -0.0004979037 1.8712461 -1.5469728 -5.4303966 -3.6317997 -3.4377854 -4.921256 2.1442652 -3.3429089 -1.1041938 1.4306891 3.3772852 -3.5380228 -3.4501915 1.6381649 3.893759 2.9223843 0.3993317 -1.724693 4.2093363 2.4101062 -4.6075644 2.0513797 -1.6032656 -5.9437575 0.7672068 -5.2934275 2.1132011 -6.2791257 -2.4374576 0.36420882 -0.62299955 3.88383 1.9677196 2.406691 -4.5557137 -2.7466545 9.990876 9.506375 -4.022877 2.0864406 3.1369576 -3.0023446 -3.6403008 -10.709402 -5.620495 -5.4568357 5.1289353 3.2264502 -6.327152 -5.1061897 -1.2597809 6.8005004 1.6782142 2.5956845 0.3573742 10.886014 -1.1038965 -1.8511355 -9.975147 -0.71858764 -3.8498526 0.3591812 6.279222	(-)-(4S,5S,10R,20R)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde18,20-methyl acetal is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether and a tetracyclic diterpenoid.
56668247	3.8259935 4.9623675 -3.418106 -7.8053093 -8.350779 -5.194946 -5.2673416 3.4548433 -0.550535 12.072802 4.9736624 -11.117982 1.1540275 11.125606 3.1206594 -3.1551747 10.555793 -4.934767 -9.647849 4.264525 -8.254647 -14.123118 -10.977457 -5.9307203 -9.612795 2.9188743 2.228222 18.377169 -3.3534214 -9.7531185 -1.1743734 -0.8229316 -2.7293696 7.9082465 10.157853 3.0155923 -2.443288 8.315646 -6.212174 5.870186 -3.6241276 2.0765362 13.855468 -3.6777372 -6.6402917 -4.075597 1.5037708 -1.7664164 -3.5631814 6.4647837 8.915648 -5.2961955 6.7597847 4.0090237 5.25221 7.388897 1.915027 6.442716 0.84603643 -1.4988074 7.104528 -11.371365 -2.1286154 15.805648 -5.5649343 -0.00121212 5.178741 3.699618 4.5586944 -0.8721074 -1.6270434 6.409315 -11.184237 -1.8406379 1.4191961 -5.5919266 -4.3892775 7.857839 4.7634826 7.30759 -6.5160923 -2.303631 -0.6466921 9.657641 4.7404685 -7.083152 2.9421856 -1.6634686 13.747738 -2.864281 0.1899682 1.322392 -0.15297437 4.698312 -1.1118064 5.9782853 1.5706339 0.7142109 -7.291026 -1.8975525 2.529805 -9.854934 -9.695884 -2.4506798 0.19598442 3.7377825 -9.51595 -8.042253 -1.8291171 8.92632 -7.7645674 1.1328659 -4.477302 0.1400219 2.065591 -4.3824563 1.829289 -1.6109252 6.01053 12.186806 4.612281 3.0057476 -2.4870057 -2.136788 5.401475 -12.431244 10.2283745 6.20775 -4.722383 6.589661 7.26679 -0.49582836 -12.353151 2.2010112 10.665073 2.7819383 0.24068864 4.8887067 18.532133 5.9019437 -9.526892 -0.121888526 -1.162042 8.1969595 5.3844166 -18.472115 -6.01678 3.297346 -9.499025 2.3382964 -6.1070795 -5.212589 -12.97057 5.6603847 7.65968 -2.7242868 6.2583485 11.187705 10.180668 -4.2756495 -7.6100793 4.5783296 -3.1228032 -9.66804 -10.990465 -1.7193913 8.0029335 4.5321107 -7.4785914 -1.187815 -0.2862672 5.859601 0.06700276 2.9149551 -2.4884274 -6.0636983 6.3405123 10.73759 -5.3760343 -4.5354443 3.3935745 3.3394458 -8.017514 -1.2281595 11.1643715 2.346487 -13.261022 4.75977 3.8607326 6.299215 11.027048 10.718615 3.9666667 -8.127681 1.660572 -1.2391508 10.609411 1.8672047 4.430885 1.6904678 -3.2118664 -1.2263834 7.710166 11.507341 -2.0584953 0.49288118 8.005796 -1.9863927 6.6323686 7.3586187 0.58714473 2.53516 -6.9284244 -9.014509 5.0481305 -0.08137002 -3.8795626 -3.7457867 7.131103 1.7282408 3.4056935 1.3664508 -7.736382 4.4714093 -9.403421 -3.864633 -2.803368 7.025174 -2.9332266 7.791801 -0.08419067 3.2567275 1.7721589 -11.482086 7.2983656 4.4684215 6.7469373 -1.4084394 -1.4188929 -11.217559 -3.5163417 4.8178396 -2.975953 0.34705183 -5.0516486 -3.8868842 -1.7141557 3.263155 -5.229651 -5.451075 5.337561 3.968585 -4.5377502 1.7684164 -0.09895839 6.1412005 9.073698 -4.119193 2.6383042 0.13057761 -5.4654408 -3.4854188 -5.697204 -0.9610104 -4.5647373 -0.13926329 4.6000166 -1.7942104 3.9424207 -6.1630464 -4.468324 0.15630677 -0.90273756 12.352123 6.8751698 -4.1708956 -1.8265746 4.554788 -1.9370621 -7.263808 -16.021992 0.42498088 -0.86549145 1.1697395 3.0999956 -7.1705165 -10.534395 -0.12869711 10.880658 3.522671 11.332049 0.5406988 14.537088 1.4703825 -7.260076 -16.07189 3.0562978 -1.286216 4.959749 8.534778	Poricoic acid C is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a dicarboxylic acid and a tricyclic triterpenoid.
86289878	0.13981016 6.6458144 3.1025906 -4.377976 -0.7473872 -16.074951 -0.572868 2.5489268 6.6817775 4.224311 1.0070584 -7.645774 -7.082195 6.036492 2.032428 -1.6198628 4.2953997 -3.5922792 -22.869263 8.23242 -7.684758 -13.703543 -7.578257 -8.707614 -8.875609 4.700237 1.4124786 10.561318 -0.955455 -6.281073 2.679436 -3.7848349 1.2250341 9.627611 17.673023 2.1952744 -6.081877 12.785171 -1.3152901 2.7815616 -10.031165 -0.82986194 -0.61309767 -0.8448584 -6.9108334 -1.3956773 -0.94142973 5.727703 0.22980069 18.062366 8.316368 -2.4213724 9.177021 1.2447859 12.365476 -2.1279995 -1.3677664 6.332884 -2.3477762 -1.9076173 0.7725669 -9.944059 1.3727413 11.275033 -2.7751863 -0.51275957 3.0173984 3.575175 1.8330021 -7.943258 -0.3757175 4.9353805 -10.529453 6.5258346 -0.5078972 -4.7094617 -13.267608 12.287752 -0.022212444 4.5192447 -11.188734 -5.6215014 -3.2964606 5.4851294 5.0432696 -3.6215446 7.7735705 2.356376 11.81193 -6.0462823 -0.4811618 1.6237842 2.3474405 1.3471496 -1.3534347 -2.83534 6.1371694 2.2056024 2.5969572 -0.88924897 8.707694 0.22703537 -11.288926 -1.7832948 3.282732 6.229409 -1.746051 -0.044922262 1.1708441 7.6417427 -8.043014 4.440497 0.41373986 -1.7124894 11.135814 -7.646889 -3.0169296 5.786667 10.001457 8.917007 11.201952 3.3699243 -11.080783 -2.8336456 4.5883884 -21.246927 15.387159 10.433355 -10.272334 7.6257753 5.4088483 -0.44493955 -12.176307 12.8883505 18.768726 2.164071 5.9208736 0.46946695 16.269388 10.424692 -9.233925 0.6301307 1.1934364 4.807484 19.59697 -11.332519 -8.775686 16.281399 -13.509714 2.6179605 8.024701 3.0783312 -11.425939 3.9117033 -2.5803952 5.6960793 16.013414 11.869034 19.818468 -5.311575 -18.49484 1.8870836 -8.398736 -4.8450427 4.3976355 -1.6246217 22.865593 11.364504 -9.681978 2.6573145 7.1751904 12.784271 3.4935985 -0.17095444 -3.5728679 -0.80257463 14.819939 11.51744 -8.1388445 -6.74061 -5.1687303 1.2423416 -10.062961 1.6075668 4.7089515 -0.70182246 0.6546534 -5.542371 4.029561 4.2052994 6.973188 11.011063 0.77101046 2.3125374 0.5788242 5.329779 2.3810053 4.569919 4.0826683 3.458003 -2.322083 0.20296194 6.7938924 11.771137 5.0699573 -3.3815634 -1.0710099 0.27265865 0.23705441 6.5223823 1.1554474 -2.9017909 -5.6099095 -7.1513634 -4.0924196 5.8074245 -3.442494 -0.4953294 6.5734377 -5.529175 -3.10915 0.93130004 -3.274375 8.76854 -10.885251 -5.5363417 -10.11697 2.839544 0.29834872 5.751142 2.5132926 2.4433467 -0.78215796 -0.64364016 -1.2936819 1.3070637 14.347538 0.2131402 -10.955128 -4.727755 -4.710113 -2.2528849 -0.38000467 -1.2157155 7.884245 3.4550536 1.1028712 -5.100078 -4.0653963 -0.5463048 6.4600234 1.9483097 -5.9199033 4.406749 5.869213 5.353275 3.5875375 -13.214668 -6.7540755 2.3298275 -5.667616 -5.745588 1.294869 -1.537694 4.094099 -2.155542 5.6004257 -1.0528659 9.722918 -2.1377387 -2.0068836 -2.0714133 1.3850825 0.9559721 12.125331 14.205559 -2.0928054 -7.3631864 6.172507 1.4368904 -3.0340593 -3.3876824 0.3996872 -0.18332794 9.074111 -5.1889725 -5.009643 -5.1012506 11.765579 4.7262707 5.8490624 -3.8176398 16.614252 -2.7276816 2.5537329 -15.852466 1.15609 -3.3263419 6.5348377 5.7983885	Glas#18 is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#18 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#18.
44559222	-2.1751623 11.002206 1.647046 -2.4849017 1.1888618 -24.419416 -2.6540902 1.2670437 9.864017 4.230074 5.629632 -10.9616 -7.42494 16.924553 10.083144 -1.4486865 9.925518 -5.6919637 -30.102737 14.237648 -7.5026793 -17.62803 -9.187065 -9.386131 -6.7952523 2.581542 1.8391055 13.14644 -0.5784878 -5.3168883 1.9533273 -1.7745183 7.3222914 11.544459 15.23595 1.8522254 -3.054792 9.890017 1.0413098 -3.8962092 -11.865836 4.809755 -1.0274754 -4.93655 0.28449008 -3.3752882 6.7775145 1.3185246 1.2581567 22.977219 10.802733 -2.6499445 11.1191 3.2550156 10.2499075 3.6345618 -10.2189455 4.286925 -5.616926 -2.6560032 0.79477674 -7.605398 -3.5626688 6.183207 -4.880214 -3.3325238 4.3918576 6.4881315 -2.9527216 -2.9281316 3.8414073 3.6564384 -6.100301 4.6052594 -0.04203844 -10.109874 -19.745872 19.29041 6.2657576 7.552015 -3.918577 -10.1404705 -3.6585314 1.1295146 4.6219397 -3.2070832 6.389572 -2.130948 14.909132 -7.565259 -1.3325905 -6.704781 -2.0993319 2.0950308 0.59688514 -2.5610385 8.090145 4.066817 -4.7231054 -2.8369846 8.031381 -9.046023 -18.719133 -1.5995908 13.887376 6.2409396 -1.8612459 -2.3255744 3.4725623 1.7590523 -9.294447 2.8943973 2.6564636 -3.1906886 19.877722 -12.560524 -3.1673155 0.856952 11.162554 12.8135805 12.417189 3.0148096 -15.443087 -5.1772513 12.918465 -23.080893 17.403505 10.574129 -14.898045 8.811021 1.1126795 3.8164046 -16.33894 11.134161 28.435022 10.692635 4.0870457 -5.5827684 14.078566 18.812977 -10.401155 -1.0994123 2.8703036 7.8996778 26.391783 -11.052749 -9.087315 12.772378 -16.56694 4.172375 16.135187 0.09077218 -21.04413 5.146656 -3.7256126 7.2681227 20.947966 8.361521 13.372275 -11.353716 -16.702652 2.221374 -7.697453 -3.871566 11.079016 -4.440543 33.715317 9.497966 -10.234265 -6.270043 4.1101174 10.328527 12.748008 -5.4503546 -1.5347822 -0.36908394 11.993853 10.067793 -4.8745766 5.0069456 -5.998184 0.25328812 -17.933151 -4.023114 4.2435794 -5.7859516 -1.0117863 -5.3015947 1.896843 0.1397135 8.526232 3.29146 3.1119304 6.7479787 -6.958426 6.0172467 6.3306956 -1.7694744 -0.04282189 0.78190446 4.065954 -9.5901785 7.459285 14.212912 4.738808 -0.75652206 -5.375673 -1.8617436 4.0261235 8.34145 0.86821747 3.506426 -6.855673 -6.016729 -0.8866088 7.48495 -1.8940072 3.4792266 3.1138937 -9.2843485 1.5557952 -10.459894 -4.573356 6.638206 -8.0137205 -11.306088 -2.6731641 -0.63813627 5.999098 -1.100704 5.3594275 9.204212 7.2084403 0.06666897 -6.8432207 -0.28641883 6.955641 0.5403401 -10.87105 -9.038979 -3.215171 -9.12958 -7.138957 -1.1292921 8.769249 0.35053688 2.931167 -5.9424715 -3.1713862 -1.3007461 4.811718 10.413266 -3.5448103 5.830595 2.692181 7.261818 3.0790615 -18.594309 -5.4696474 -1.1650876 -7.803846 -10.241499 -2.3143554 2.4839427 -6.711467 -3.515248 6.358611 3.9165485 8.21252 3.2859151 4.4692354 -2.0523436 0.32992443 10.46763 20.729239 10.2015915 3.769708 -1.0822192 7.409719 4.201867 -9.298729 -9.916021 -4.060312 6.0340886 14.003283 -13.441085 -3.7418172 -4.8398128 18.958221 5.067377 2.0287755 -3.7560098 21.819292 -1.3735857 5.7325277 -16.586222 2.5396914 -7.1125503 8.694673 8.001946	Eriodictoyl-7-O-sophoroside is a a disaccharide derivative consisting of eriodictyol beta-D-glucoside having a beta-D-glucosyl residue attached at the 2-position. Isolated from the aerial parts of Globularia alypum, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of 3'-hydroxyflavanones, a flavanone glycoside and a disaccharide derivative. It derives from an eriodictyol.
70698358	8.198282 25.858814 5.4165516 -9.748106 5.2925487 -28.181583 -7.082293 14.987089 -2.2337594 18.87648 24.937824 -17.828901 2.957945 9.868767 7.689902 -10.103161 12.454529 4.2671146 -41.053932 16.516832 -18.591421 -18.704092 -17.968445 -22.006584 -19.932316 11.000513 6.0101285 26.156967 -10.08869 -18.26012 -0.2859608 -4.8003783 0.48569676 18.131104 29.11888 13.499137 4.2918487 25.60941 0.65529597 7.68489 -10.385932 -5.9286604 -6.780668 -8.837718 -25.106249 2.5749826 7.382551 1.2998608 -5.0768075 13.253708 26.557009 4.2484727 17.613102 15.581506 20.043152 -8.971105 0.5595329 0.26442474 -7.5123844 -16.092524 4.8136783 -18.850065 10.075853 25.078962 -3.4082167 -0.19870293 7.4998913 2.2899256 9.482149 -4.2321253 4.756141 6.1653376 -23.377398 10.05702 -0.8001833 5.6941276 -20.950018 15.711137 9.395333 8.375846 -10.632501 -8.680848 1.3174849 17.837843 4.26165 -3.096351 9.975695 5.452796 23.574291 -17.534452 -2.728587 0.5865029 14.682003 2.0056865 -8.529923 -1.5794905 13.816728 -2.1227515 6.702729 5.7690406 13.215801 9.096299 -16.096113 -2.800823 -7.3124495 1.702426 0.6100898 0.023594752 11.350785 27.489027 -20.964785 -3.6025248 -21.355837 -6.63991 12.612968 -0.3137576 -9.337955 8.722391 17.393324 20.158329 27.820084 -1.6492753 -21.02491 -0.09062879 19.29055 -36.300262 36.102203 25.391142 -8.688034 29.58149 20.289253 -5.535256 -21.48325 21.74651 33.506092 -3.0302858 10.617227 0.059120182 35.496254 20.799103 -2.967379 -5.464581 7.07615 20.141193 33.168674 -34.041416 -9.731803 33.23777 -29.577887 2.8530836 15.182635 -1.3508416 -31.19576 5.5783243 -9.857328 7.309 19.209572 26.644785 34.846027 -15.467668 -22.52443 6.07075 -22.798828 -13.2023945 16.113832 -9.992346 30.856882 19.980286 -18.257969 1.909834 6.3192205 16.751654 12.811548 -2.9797227 1.8361925 -3.9700124 33.403576 11.286805 -7.0752854 -6.770542 2.2219424 -0.3451788 -10.309236 -2.247949 21.60575 3.3343828 -5.848793 -5.891817 5.536218 3.3996732 17.037195 19.084064 5.141193 -6.4641905 -2.649111 12.430893 8.535969 -0.1893412 2.004017 0.08737342 -8.27822 -8.853281 14.118104 14.849681 6.021031 -1.1138821 2.9997938 -7.9575024 13.95692 10.689524 1.4502083 7.0056396 7.1221833 -4.2402077 4.9368024 9.386524 -4.199428 1.4977521 16.732235 -4.8575563 -6.6874466 0.74777734 -13.402224 11.082715 -28.652472 -5.009407 -12.747225 0.48744112 -2.443011 1.7106829 4.8290286 13.459543 -7.925274 -10.119135 1.522889 2.5502443 25.448774 -6.556184 -10.957221 -10.650503 3.9720595 -0.53329474 -0.6334991 -6.666876 10.8344965 1.3006285 -0.8973817 -8.254105 -7.060788 9.083812 21.829454 9.998197 3.711068 1.7861456 1.09664 3.4536572 12.522039 -21.527264 -12.724105 -8.117268 0.6771684 -13.8434 -8.149505 -5.811998 7.8723125 -2.3020544 14.526794 -0.31743005 15.277119 -8.892966 -4.664033 4.5271826 12.971928 0.029724725 19.236294 16.240509 -4.504713 -11.090679 6.0483155 -1.6356452 -4.264434 0.21505082 -10.118595 2.8007221 17.105013 -2.97261 1.7649926 -11.025471 14.49131 0.2872462 17.310682 -3.4226944 18.087763 -6.6443896 6.3509574 -17.399565 0.43131205 9.210807 6.813185 8.656272	(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA(4-).
5282222	4.3103385 3.361231 0.7730268 -3.1774082 -5.830008 -4.148159 -3.1783412 -0.70174074 -1.372745 6.6362405 11.393707 -3.8904963 1.594046 4.996074 3.793188 -2.6013637 10.433821 -1.177626 -8.771529 2.2972662 0.9711268 -8.8274145 -4.229667 -0.6548817 -6.1216726 0.70271355 3.6091123 10.395489 -0.8426208 -7.3329325 -0.22722639 -0.4258589 -2.3536263 4.410871 10.598096 2.8541286 0.48078108 2.5786169 -0.32244483 0.35921252 -0.96030736 1.7583413 6.049864 -3.6912649 -0.7388884 2.8241365 -0.6854892 -1.1154462 -2.0326958 0.3189358 6.2507043 -2.5723245 2.6858213 1.610565 0.65023255 5.8762918 -3.6388118 5.185383 -0.80579 -1.5481597 6.97768 -1.8572521 -2.645372 9.253079 -4.289437 -0.78298134 3.7585444 3.7496855 1.676878 -6.0492725 0.3136958 0.057509333 -7.9288664 -0.29363388 1.0463573 -1.2403028 -3.9400384 6.088257 3.7186916 4.4355774 -3.1164052 -0.81999165 -1.141975 8.201806 1.1416749 -2.9508874 -2.4237204 -5.362025 5.4549584 -2.1930182 2.4458265 0.18964972 0.38481387 1.7362746 -1.7892692 3.1993978 0.93120605 1.0649487 -4.7140007 -2.0402877 3.9001482 -6.7993536 -3.8762674 -0.69880086 2.553224 4.3128896 -3.3172176 -4.2146163 0.15077461 4.6811056 -4.7632065 4.0809155 -2.68512 -5.0725822 4.1745806 -4.0302353 -3.0344932 2.4493375 3.8155565 7.587573 2.9386592 0.96553046 3.8441722 0.5223941 6.443605 -9.236566 5.837599 3.29866 -2.990605 5.1229324 -0.740493 -0.24613857 -7.678865 3.633237 5.977883 0.37077907 0.93103945 -1.2466183 8.996191 7.3334746 -0.7131974 -0.3898996 0.6003891 3.028525 2.9408808 -9.266422 -7.313436 4.852607 -2.315012 -3.900679 -4.687036 -0.08548613 -5.509983 2.4739058 4.967291 -2.8322854 -0.41052562 4.1715245 6.4518995 -4.452375 -4.5460033 3.7927437 -0.097423166 -1.4949079 -1.9004905 2.3962698 6.0663586 5.896792 -7.155494 -3.0407991 0.6462087 8.312693 -0.5592797 1.4340059 -3.7995892 -0.6725172 2.466757 4.556164 -0.7891642 0.20171987 -2.6029427 -0.3117363 -7.527291 0.056101352 0.55823123 0.22689223 -7.925775 1.8721577 -0.44584048 -0.26807326 5.2713137 3.9300592 3.2226555 -3.3092692 6.421623 3.072293 8.402826 -2.7007446 3.4233432 2.9848368 3.1390276 3.6397145 0.95781285 4.400532 0.24853659 0.17058888 4.487329 -2.204124 4.3662424 0.31964535 -0.016806573 1.6833068 0.32024646 -5.050286 4.3276744 -1.7926539 1.8994652 -2.8335488 0.51025605 2.1387768 2.7400413 0.8416536 -3.4678593 0.41518378 -2.2745335 0.4514833 -1.0107542 1.7197455 1.4197168 5.4996996 0.13046265 2.6420975 1.2706736 -2.6152854 0.56540334 -1.6200664 -0.893516 -3.2935047 -5.567781 -9.284735 -2.3994768 1.8403771 -2.8759935 -0.07601242 -3.4039404 0.87319374 -2.279234 3.0417345 -4.20068 0.3246085 1.6335286 0.7523037 -1.2788281 1.0677364 1.037858 1.3573002 3.438377 -0.22068115 -0.0889995 -1.916677 -3.7625937 -1.9254608 -4.2466135 -0.9541987 -3.4619324 0.100976124 4.987309 1.5511543 4.373481 -2.745244 -0.09406842 -2.6063242 -1.2857829 5.558177 -0.19680505 2.4468026 -0.6200812 5.376066 -0.4892694 -1.7389948 -8.859513 4.032649 -1.8030018 1.6955827 0.07637568 -0.09426892 -5.5006204 1.3649818 6.0845594 5.4663086 4.3803797 -0.9824271 6.006101 3.139795 -3.2245793 -5.1481056 0.7467176 0.16124746 2.7237668 3.2205808	2-cis,4-trans-xanthoxin is an apo carotenoid sesquiterpenoid and an enal. It has a role as a plant growth retardant and a plant metabolite.
165284	2.2446907 5.0114393 -1.0485731 -3.7261853 0.11057371 -4.74613 -2.5913448 4.4593487 -2.2909741 3.9435363 2.5808518 -7.5029144 -1.6730723 0.4386278 -2.1865683 -2.8813176 2.975736 2.626065 -9.482797 1.4874156 -4.6544933 -7.8446345 -2.3079777 -9.236718 -2.5257974 7.364776 2.1236932 9.556665 -3.3458312 -6.1700277 -0.56036747 -5.0546875 1.1851305 6.8590255 6.183656 3.7955768 -3.7581785 10.372388 -2.808643 5.757183 -3.8864465 -3.70655 3.0110307 -1.569403 -9.193638 -0.13463745 -0.9238715 2.148813 -0.98806024 6.5345063 5.0248127 1.3099879 5.8385916 4.976292 3.4462852 -1.6362686 1.462569 -0.89802873 -0.16108201 -1.9316027 1.0862415 -8.330695 0.9278768 9.405406 1.6393602 -2.718521 1.2750301 2.6046882 3.5560272 -3.7803235 0.5477694 2.6389303 -5.125482 2.212512 1.0751442 -2.7477348 -3.9552083 6.6852126 2.4494686 2.2689946 -4.6834116 -5.547906 0.012917325 5.7379484 2.6868408 -1.5368841 1.9004282 1.7388126 9.147996 -7.098004 1.4105349 5.75725 4.484533 -0.03451463 -1.3659054 0.5531517 1.263167 -0.35486346 1.3880589 1.1857955 2.53416 -0.13036977 -7.259087 -2.6181386 -2.2348707 4.2353644 -1.1898642 -1.3275958 1.8073323 8.295182 -4.6162715 1.7917532 -6.028735 -1.5974989 2.5870562 -2.0318632 0.7768077 3.920043 4.3106537 7.7519245 7.93302 2.2182004 -5.9728556 -2.6171443 3.7407517 -11.9721 8.38481 8.13679 -2.069005 6.4529486 8.809888 -3.5736082 -6.2835326 4.062865 9.632235 0.115933634 4.916982 3.523129 12.611998 5.185301 -4.381953 0.2801687 -1.0078105 6.3821855 8.590171 -10.908968 -5.355047 8.802564 -6.3979506 2.9583108 2.889019 0.67823124 -8.967885 0.58841395 -3.7467494 2.306336 8.918551 7.970856 13.028054 -4.385 -13.506841 2.3775651 -5.402616 -5.9844246 3.7622447 -2.490028 8.487936 7.3226776 -6.5770154 4.510908 2.5872982 6.8511834 1.5414673 1.331202 -2.2523904 -0.3552416 10.043711 7.321186 -7.404185 -6.705509 2.3198225 0.37057135 -7.6287827 1.4197766 7.286407 2.313288 -2.5078647 0.33318946 3.3282688 6.97722 3.8972654 10.769261 0.3096997 -0.59178376 -2.1680484 3.213424 3.2536778 6.2547407 3.7592678 1.2989224 -5.359263 -2.5554845 3.9674997 5.716435 1.6797925 -3.7661076 0.84457713 0.15369546 0.523576 2.1807034 -0.6836735 0.83428335 3.649929 -8.169151 2.8892884 -0.86843485 -5.808162 -5.328973 4.481316 -3.6985261 -0.86379063 4.4884768 -5.6364584 6.2975655 -12.921169 -0.042545974 -4.286698 1.9684552 -5.3678913 2.3734732 2.3141742 0.42532587 -3.7672532 -4.5170646 -0.37988165 1.7243894 10.280506 0.022704858 -4.1001825 -2.3856168 -1.3426257 -2.6286907 -1.388706 0.43466708 2.9091194 -0.544757 2.1489837 0.12931831 -2.5487041 2.6968455 7.77135 1.0291873 -4.7373033 2.5697696 1.4330919 -0.79092 8.737062 -6.569987 -6.1926255 -4.6546593 0.6289559 -7.5578084 -1.6080246 -1.1091499 1.9367543 0.29643333 2.0611641 -5.978938 6.517406 -3.4145463 -4.5970373 -0.65826535 3.2940934 3.2677882 2.8503115 7.623936 -2.9390502 -4.463627 2.131781 -3.9019637 -6.4499793 -0.21826592 -0.32812464 -2.0289688 6.626661 -1.1046649 -0.62919724 -2.166232 8.544361 3.4801204 6.227017 -0.5307345 9.144742 -0.28764743 1.9975629 -9.057437 5.8539 -1.8351575 4.932614 7.139583	13,14-dihydro-15-oxoprostaglandin E1 is a prostaglandin E obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin E1. It has a role as a human xenobiotic metabolite. It derives from a prostaglandin E1. It is a conjugate acid of a 13,14-dihydro-15-oxoprostaglandin E1(1-).
5878	5.723482 3.8348422 -1.4369066 -1.9609103 -4.0311856 -3.3937392 -4.6509 -1.0397338 3.1114974 6.7860208 7.498216 -4.9001837 -2.5223656 9.127922 1.0043508 0.53165734 11.151286 -0.8646338 -8.304899 4.57054 -3.7735102 -9.477843 -8.744971 1.4591603 -7.906761 1.104664 -0.8405456 13.349271 0.1168663 -5.676954 2.870316 1.9328827 -0.9962895 4.6876845 9.320006 -0.88477856 -1.4670284 4.468931 -5.323791 -1.6472319 -5.4790697 3.3889208 11.295841 -1.8024487 0.30464372 -2.204681 2.6695492 -2.4883993 -2.2828875 3.696739 4.6070065 -5.277634 4.2165933 -1.3563484 0.61249524 8.880905 -0.7226642 6.7689686 -1.6770008 0.8597771 6.6847954 -5.9225674 -3.2660131 11.60684 -3.425578 -3.4397464 3.507221 5.0071507 2.361064 -3.0003085 -6.6200695 -0.14252345 -3.8712037 -0.73488 6.0479665 -4.2718263 -1.0102364 9.967325 3.881018 4.0144644 -2.8389452 -1.4115349 0.045888513 7.7993894 1.44383 -6.9983296 4.185252 -5.0266747 10.738749 -5.4580536 5.0648518 -1.5332974 -4.50801 1.2997043 -3.9015813 5.649388 -2.1702726 2.2290666 -3.3713088 -1.6332883 0.44982958 -10.264676 -7.532641 0.7731636 7.274073 5.1030493 -6.5562525 -8.376736 -5.414493 7.4239125 -7.6012654 3.1518571 5.7400064 -0.88245744 8.358763 -5.4022274 -0.9435868 -1.9785945 4.912049 7.0926104 1.6387857 3.764699 -3.573452 -2.3979065 7.7207174 -10.132142 8.262219 3.2281928 -3.7662547 7.845991 0.88053936 1.5290319 -8.105159 1.6433865 8.575904 3.2943327 6.4361973 3.6997268 6.853062 7.014466 -3.9183648 0.3052689 0.49494147 3.6504061 -1.333948 -3.8209581 -5.923956 4.8401136 -4.1017485 -1.4387207 -4.0077815 -1.1756967 -5.349494 2.0925574 4.348152 -1.6674814 4.5276694 2.3130615 4.9387965 -4.136631 -5.2040677 1.7532548 -6.3013253 -3.8252037 -10.849887 -1.6036334 9.535878 2.4126801 -4.4026704 -3.829993 0.03894419 4.051626 0.9788181 0.123080835 -4.140953 -2.1031032 -0.7262188 6.855708 -1.7081895 4.1447735 -4.3678217 5.0098805 -8.372343 -0.3449749 4.9580917 0.7226256 -1.9005151 0.69236034 2.5900295 1.7311143 6.22745 5.4613013 3.5447147 -5.7864485 3.4298007 1.6073239 6.524119 -0.44757152 2.0122705 3.1798306 3.3385181 1.6436452 4.6104016 7.43279 5.1468186 5.529647 3.8485289 -0.2880788 1.3230454 5.296305 0.88126266 -1.9190414 -4.6321273 -7.112018 2.5627894 2.3072367 2.365944 -4.3992057 -2.4640162 2.7634478 5.4497395 -6.093184 -3.4857216 -0.7627539 2.1474526 -7.337981 -2.446976 0.04243523 0.24507605 4.940461 -1.3635287 -1.5871823 5.007604 -0.22538605 1.2704078 3.4207976 1.5152209 1.741432 -1.4438195 -8.37325 -4.365759 -2.5662315 -5.81544 2.3800642 -4.927183 -2.3534436 -1.1216612 5.6972785 -2.6365876 -5.695011 2.5652385 1.0551676 -1.7083411 3.1716542 -1.001526 6.988178 5.127095 -3.3927577 1.3160418 0.9777585 -6.338751 1.384276 -4.331855 0.8569624 -5.184829 -4.8726764 0.5579097 -2.890683 5.2365456 -0.7571509 -0.80010855 -2.3115838 -3.7693086 6.6374836 7.2862687 -2.1334524 -2.056489 0.02133168 -3.9622524 -6.524233 -10.471186 -4.5117364 0.21779141 2.9502518 -0.46935853 -7.067844 -11.399225 -1.1219404 10.579588 4.442701 3.048157 -2.4951515 12.100355 1.1081933 -4.1472235 -10.400695 1.5378523 -3.8292966 1.9771668 5.7985673	Oxandrolone is a 3-oxo steroid, an oxa-steroid, a 17beta-hydroxy steroid and an anabolic androgenic steroid. It has a role as an androgen and an anabolic agent.
5459845	0.38335928 5.6779575 1.9482685 -3.5969305 -4.93871 -8.9872265 -2.76082 1.6028699 -1.3681804 0.951198 5.0102544 -5.3555827 -1.2294312 0.76609397 -1.7045517 -0.7856525 -2.8855739 -0.9806974 -7.547921 2.9601836 -7.2130013 -6.695631 -2.5674016 -4.9136515 -3.1866336 3.0876584 2.6185625 2.8338287 -1.5527517 -5.8748956 -0.8102693 -5.583523 -0.9560977 3.080375 3.8393073 3.313676 -1.1779257 3.0066116 -2.399498 6.7883177 -4.3812943 -1.1755385 -0.96292543 -0.70468265 -2.2083194 2.3333364 0.14167926 1.746578 -3.6034799 3.1888738 6.2797503 1.4468468 1.2561561 2.4562926 4.221579 0.92248386 2.651685 2.035449 -1.721349 -0.28065354 0.0020338148 -3.5901155 2.603178 2.7541006 -1.4553169 0.992223 3.9675527 0.28586823 -1.179323 -0.10011229 2.738778 5.111903 -3.9784856 -0.8886076 -4.6682405 -1.1727335 -3.748967 -1.0156852 -0.13293308 3.6867423 -3.385825 -5.0703344 -0.67216104 0.8457496 1.733535 -4.8506618 1.210375 4.992235 2.6878874 1.9743876 -1.0312896 -2.668794 -1.4970176 1.927842 -0.43239963 4.2617574 1.0811299 0.026451722 -3.8624063 0.44444573 4.008103 -0.69399565 -3.836903 -4.5866446 -0.2574603 -3.7913308 -3.5629163 2.6926842 -0.6348083 0.3878916 -1.1540455 -4.511935 -2.4556017 0.44637847 3.6969748 -0.9873425 -0.5659128 1.2690879 3.29533 2.180629 2.8904767 0.10263724 -4.8881755 -1.3288345 0.8065398 -2.249561 4.3660336 7.585135 -1.6956882 -0.17448322 3.6509476 2.136073 -4.722082 1.8350319 4.9499793 -0.62632525 -0.5137592 -1.934864 7.4123893 -1.1499368 -1.6137935 -0.9112465 -0.25352257 4.7526836 6.3482237 -5.955777 0.40058124 1.6711009 1.2641306 0.22112158 0.028119504 0.7829217 -6.331689 -0.4496979 2.8986518 1.4279897 4.977081 2.0540247 2.699615 -0.61039215 -4.528821 1.586622 -0.19364989 -4.161259 1.3867846 -2.8062272 6.262369 -0.2772518 -2.0171535 2.2151408 -0.99560463 4.603898 1.4357078 -1.280987 -1.7123932 0.28144544 6.568112 5.9695535 -1.5423542 -7.3167567 1.1656635 -0.6618465 -5.8176875 2.0902023 0.66279215 -1.2677066 -1.9956462 0.41715235 3.3947814 3.062999 3.7064674 5.6577864 1.9525551 -1.2570107 -1.1904904 2.0525458 2.5083146 1.5842975 -1.082483 -2.7983394 -2.455358 2.021778 2.5463784 2.4033039 2.4937935 -0.70186657 0.8401933 1.023206 3.8015506 1.377991 3.36586 -2.0448883 -0.91364074 2.5037825 1.0881946 2.0893729 -4.1252875 -0.75731903 2.6788118 -0.583726 -0.6411779 0.92032236 -0.8366271 2.3904452 -5.9451284 -1.2057321 -0.9795972 1.7539103 -4.2776866 3.420711 0.31650105 3.807204 -2.108622 0.080728576 3.699604 -4.1311755 1.8462327 -1.4925036 -1.9177222 -1.6629583 1.3024042 0.028592579 0.2978583 -1.2769756 5.6395965 -0.68803686 -1.985045 1.0044345 -1.8478457 1.6089656 4.5327277 2.8744152 -1.1411678 5.0503893 -1.3563932 -0.28621626 2.7355797 -2.3812127 0.82840097 2.116704 2.9331915 -2.9756005 0.17108476 -1.1068579 -0.84850407 2.3042269 2.1680076 0.51860577 5.1050534 -4.0957217 1.7650993 -0.40000975 -0.8939558 3.1441047 6.628722 3.7353306 1.4316354 -2.9157822 -1.8069333 -0.39749902 -0.9830011 -0.33597404 -1.2472262 1.147737 6.8655996 -0.74724364 -1.5394707 0.76352024 3.4017715 1.7233095 6.0837083 0.19197814 5.4346952 -6.9297495 -2.149491 -5.2440677 -3.6164284 0.84259194 5.4298983 1.5597053	Galactarate(2-) is a dicarboxylic acid dianion that is the conjugate base of galactarate(1-). It has a role as a human metabolite. It is a galactaric acid anion and a dicarboxylic acid dianion. It is a conjugate base of a galactarate(1-).
11482553	0.7805946 3.3878374 -1.1126422 -4.8358088 -1.2820528 -6.178346 -2.6044967 2.7738705 -0.76193357 1.5040301 5.4185085 -6.8378024 1.7989211 4.6169267 2.5281444 -0.33522522 3.6467533 -0.12093918 -9.928336 3.4141412 -2.9139667 -6.9442687 0.5647859 -5.64749 -0.20669046 -0.5582105 1.4405546 7.488066 -3.319064 -4.168145 0.17092392 -2.859576 0.316728 4.424841 1.6249615 4.9307404 -0.4511736 4.539998 -1.0772465 2.192102 -2.3569784 1.5277982 0.22629616 -5.456137 -1.5959516 -0.67397743 3.6604638 -0.6993716 0.98514485 6.9223976 5.105463 0.584618 1.8719184 3.1933002 0.74351716 0.521631 -2.0917532 -1.7626079 -0.973338 -1.0734334 -2.0108664 -4.226717 1.0056418 3.105459 -1.7099838 -0.26351222 2.494267 2.1150293 0.2205734 3.0093312 2.77907 2.3427188 -3.4999745 0.80235565 -2.6312394 -2.5665834 -6.504219 5.5464416 5.5697746 6.31182 -1.6106706 -3.2890387 -0.7716578 2.1275883 1.5944486 -3.3576663 0.045253728 0.6942029 8.81365 -3.044773 -2.0223384 -1.5432522 -0.14826883 2.3545547 0.510502 3.053583 2.0627742 0.76369363 -3.1094036 0.5534186 1.5690738 -5.2645354 -5.5627103 -3.1850543 0.44098908 -0.9540619 -2.5209732 -3.621359 0.5264344 1.1024828 -3.2421196 -2.5207748 -4.0228395 0.26134682 3.7310753 -2.145347 1.233462 1.4870952 0.45114034 4.973371 3.0834308 0.14326788 -4.131571 -2.6789 3.5236864 -6.3584585 6.1456046 5.5651674 -1.8962554 2.4850411 4.7258563 0.22335637 -7.1617374 1.7597575 6.701719 2.4133008 -1.0926769 0.07205549 8.029689 5.2377634 -3.3277202 -1.2703296 -4.726812 2.706116 7.659164 -9.419003 -1.8131615 2.6960578 -4.1363297 1.499365 3.7081013 -0.6659472 -9.526959 1.9611436 -1.5713209 2.1691716 5.627093 3.6686373 2.7558882 -4.9794035 -5.1429586 0.4733975 -2.0304515 -3.9187834 3.7864716 -2.9253016 8.217118 4.1896877 -3.21998 -0.7091908 0.20083848 4.531291 4.702644 0.13095662 -0.49494657 -1.0852047 6.5034895 4.7428317 -3.9521782 -1.7678715 3.356881 -1.1938457 -6.975602 -0.8877567 3.370089 0.048909966 -4.861537 3.177175 -0.31220365 4.167253 4.492491 3.8607402 0.99687797 -1.0301422 -3.4288015 -1.363277 3.2340472 -0.23506285 -0.43105778 -1.37368 -2.2230966 -3.8960137 1.984185 2.897506 -0.75054014 -0.9584111 0.28194383 -0.08691989 3.7478695 3.433198 0.01411489 1.9595143 0.8874081 -0.82036096 1.5703778 0.41091463 -2.5128634 1.2501023 2.6596622 -1.5805317 0.3914639 0.32527786 -4.6081057 1.6642047 -7.4440246 0.22938636 2.1249738 0.62364835 -1.5412942 -1.8757179 4.7040634 6.4323273 -0.94763184 -3.6254969 -0.645847 0.25141177 0.8228755 0.458371 -1.5025077 -2.5231323 0.670781 -0.3815213 -1.0275042 0.10310113 2.2902446 -1.8894641 0.17253743 0.77571 -1.9390333 1.4908211 2.9168072 4.4507914 0.28906864 -0.05638005 -2.7260535 -1.5753998 2.4228253 -2.7894254 1.1786377 -2.405983 1.2511122 -4.5078754 -2.4039304 0.3978702 -2.694574 1.3392993 0.76116776 -0.31816167 0.73206735 0.040406495 1.4364362 -1.760396 0.82166016 5.9403186 6.1606426 -0.6267216 0.7227243 0.8659666 0.83458674 -0.6298589 -5.659393 -2.114194 -2.247913 3.6101534 4.64731 -2.0127044 2.4170468 -0.21917969 4.5286584 0.30599684 3.1839814 0.69428754 5.3454065 -3.7881622 0.26370105 -6.349426 1.4404399 -0.8978119 1.6967514 3.5770044	Globosumone B is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (4S)-1,4-dihydroxypentan-2-one. Isolated from Chaetomium globosum, it exhibits cytotoxic activity towards cancer cell lines. It has a role as a metabolite, a Chaetomium metabolite and an antineoplastic agent. It is a benzoate ester and a member of resorcinols. It derives from an o-orsellinic acid.
51351720	1.8225706 6.197538 -1.082528 -1.6689512 -1.3521986 -6.9153147 1.5838263 4.450841 2.1467571 5.5370193 5.893445 -3.261311 0.9775335 3.113304 2.2202592 -2.8338726 3.4681957 -0.5982137 -10.213849 2.4275677 -2.3062322 -6.3027096 -6.965597 -3.970906 -5.9760747 -0.5141546 0.9631506 9.570208 -3.148594 -3.9217634 -1.7667239 0.887661 1.5141062 2.9450755 7.492179 3.7147775 1.2944115 5.057701 -0.3085537 -1.7308713 0.04411903 3.4998014 -2.2303967 -6.4674234 -6.7002954 1.6218334 2.172285 -0.20392293 0.097454496 2.2210426 7.514529 -3.198986 4.622913 5.65905 6.920484 -2.4303336 -1.8630426 -1.9469457 -4.385214 -6.40946 3.1019466 -4.36632 4.690662 9.608768 -3.5663648 2.7342243 1.6721768 -2.068838 5.163608 1.0078558 2.6313865 4.982842 -11.0392275 3.5154407 -0.063537344 1.0621121 -7.909892 3.7084115 1.7119896 -0.7669762 -2.7202525 -1.89125 -2.2102945 1.5710733 -0.32188028 -1.1300658 5.663967 -0.36102194 6.027501 -2.1954963 -2.3679016 0.57953477 5.3101673 1.032736 -2.5465376 0.6657055 8.18941 -1.9753993 5.111751 -1.304523 6.418784 1.8398246 -5.9300804 -3.2094648 -4.1346498 0.23523289 -0.024202272 -1.5872562 4.300615 6.6583276 -4.8243647 -0.9888411 -6.051918 -1.1046085 2.4984627 -2.0735333 -1.3356193 1.2590995 3.2192593 5.7606254 5.3674374 1.9200649 -4.0490575 2.6248794 1.8356855 -8.73957 8.791849 7.0713696 -1.2613397 8.0317955 4.5539336 2.2091534 -8.675265 6.8449063 9.253478 -1.1122353 4.37174 3.1543899 13.581221 7.2240796 -2.676647 -0.380899 -3.0758383 5.48112 7.818051 -14.126102 -1.9009799 7.852932 -9.162969 2.973387 1.2476115 1.0839279 -11.940191 2.463772 1.7048428 2.0915194 6.6877313 9.788896 10.542032 -4.48125 -8.125215 2.2283046 -7.097214 -4.5876627 1.2981434 -2.6262808 7.4207473 4.816272 -7.6422715 0.589924 5.250028 9.178602 2.9444177 0.82911974 -4.1541786 -3.5406141 11.703925 7.0082245 0.38866568 -1.9947958 -1.546123 -0.014791012 -5.197462 -0.15826827 4.8422394 1.8541111 -0.63684756 -0.74440396 0.008645028 -0.92221344 3.2163324 8.204138 4.0528383 -3.2893517 0.29162857 2.633642 5.582879 -0.7341159 -2.7584605 1.2304554 -4.8123355 -1.2099224 5.1440406 5.4785314 2.0902672 1.0056983 0.6225022 -0.44637918 3.7292728 5.113042 -1.0455679 0.9196279 -0.73325413 -3.5958352 0.99602354 0.8931605 -0.41207823 2.5894487 7.8626003 0.5889885 -3.4108863 2.8260574 -3.558187 3.7764716 -4.9470854 0.19336562 -2.6962814 2.879458 -1.3031131 1.0791062 0.824738 3.6944125 -3.2903674 -2.5415378 -0.53882444 -0.5101732 3.492393 -4.3401065 -5.078282 -5.0812035 1.1224344 4.025462 1.2149117 -2.5453641 2.4844692 0.038643822 -1.7490115 -1.0846691 0.12879077 1.5404453 2.264647 0.56266916 1.0694637 0.6200207 0.6013822 0.5588733 -0.14600584 -5.1285152 -1.7131163 0.14414412 -2.1356282 -4.840555 -2.1044164 -1.1145633 2.2465162 1.4469928 2.8115842 0.5711224 1.5362705 -3.9426122 -2.16371 0.7472559 4.354827 -2.1100962 4.5152698 5.263721 -2.6554284 -4.45664 1.5923737 1.5868313 -2.295213 1.643409 -5.575354 -1.7054269 2.889253 -5.1971188 1.3800647 -1.8440402 4.8017707 1.3476067 5.4605865 -1.7418995 3.5990553 -1.8905907 -0.5036337 -5.568291 -2.2227757 3.8572476 4.19177 4.206823	(E)-2-methylgeranyl diphosphate is an alkyl diphosphate where the alkyl group is specified as (E)-2-methylgeranyl. It derives from a geraniol. It is a conjugate acid of an (E)-2-methylgeranyl diphosphate(3-).
46913217	-2.141469 6.886299 -3.526805 -0.9529464 -1.3637558 -5.7489457 -5.9109387 0.9597912 -3.8204968 1.6571115 3.2579894 -3.443733 1.9321294 5.582764 2.982129 -1.7535609 2.5379229 2.2627997 -6.207521 3.4693434 -2.7217717 0.47521496 1.8972224 -4.881922 -0.5682096 -2.2793465 -2.1401286 4.948123 -1.4749156 -4.6660786 -2.9739268 -1.4012147 2.274055 2.9746625 -0.21211067 4.609713 1.7066594 1.0217429 -0.044600703 0.5250007 -1.0763041 3.1864402 2.0804658 -4.543871 -1.9906825 -3.6703084 5.6892867 -2.5888917 -0.99109614 0.74351954 7.0760293 -0.68700594 2.5981193 3.4510393 -3.5799928 -1.5677483 -2.299353 -6.7578597 -4.910069 0.075103804 -0.7268377 0.9248688 -1.412893 1.9413521 -1.9577727 2.3066795 -1.4360452 1.8662775 -1.4429667 1.7930982 -0.30336463 4.5178504 -2.196505 -0.13124312 -0.6040479 -2.9254925 -4.6109223 6.4033494 5.2220445 8.073115 2.962252 -3.7959652 1.8329735 2.4276667 -2.4785492 -1.8438331 1.4295461 -4.1225343 6.108798 -1.4472309 -1.1579756 -5.262237 0.5000953 2.1594877 0.39712018 2.3468158 -0.3796392 -0.8351115 -5.5182767 -1.3925338 -3.9158962 -4.096542 -4.6378837 -2.7796185 4.3626647 0.9863821 1.52295 -5.9809804 0.36579323 1.8486686 -0.64044154 -5.36993 -5.3193254 -2.192927 5.3731422 -2.1644135 4.0022607 0.27767697 0.4434935 3.7749002 1.2545285 -1.8160875 -5.1769443 -1.7840451 8.318195 -6.438509 4.176601 2.8882136 2.3165648 1.7876015 5.437814 -1.1214215 -6.6391244 1.3730333 5.5709624 3.339681 -2.138472 -4.1614823 -0.66472155 5.582147 -2.485317 -0.45584986 -1.6721699 3.2696986 9.13861 -3.6197176 -1.7715218 1.6857549 -3.8783422 2.0034628 8.334405 -5.015378 -12.41443 3.0794356 -0.5604165 -0.89250875 3.010704 -0.581767 0.45076603 -7.9055414 -0.6511154 -0.4217697 -4.6873 -0.585933 4.439781 -2.6382718 9.71423 4.036426 -4.581337 -3.9103749 -1.220283 -1.5334579 5.289329 -0.4971935 4.2312083 -4.2507915 3.3489249 0.7943872 -4.139635 1.0697567 7.1242 -0.4873194 -4.5343533 -2.32885 3.067885 -1.3272161 -8.702478 4.5808506 -1.1433305 -0.39047018 6.010204 -1.4544189 0.1641704 -3.3221242 -5.362064 -2.3569508 6.0430746 -1.4364327 -0.88869256 -0.030712605 0.44031906 -8.508775 1.6244676 3.6928375 1.3397775 1.7859858 2.1452835 -3.6885426 5.8552537 2.7919781 -0.02098494 8.0036335 2.323598 0.5651141 5.91685 0.14201108 -2.477331 2.6387343 -0.02706194 -2.5311677 3.8986254 -8.424711 -4.1572413 -3.698926 -7.573846 0.45451003 6.265961 -2.0345626 1.4017519 -3.6302183 2.667714 8.944777 3.21962 -2.1534784 -1.7887976 -0.8382863 -2.9576077 0.28835785 1.8283986 -1.819554 -0.034202173 -5.1816735 -3.8578541 1.000807 -3.091738 -4.1925197 3.8603525 0.12844801 -4.501118 2.4497414 3.2145512 5.3239655 3.1798944 -2.4264264 -2.9473581 0.7990068 2.960745 -3.1586213 0.46355617 -5.8970604 -1.8894242 -2.5171008 -7.5448723 2.4701178 -6.2233124 -2.0035763 -2.120366 1.2095963 0.49782792 4.223982 1.8158324 -2.1086931 1.4968598 8.092044 7.2455897 -4.2832584 3.6348486 5.2201595 0.13831633 -2.3552527 -8.314875 -6.6930795 -5.779926 6.6584253 3.4531069 -2.5624027 3.5737953 -0.122700766 4.2698708 -1.174728 1.1994078 1.8810703 6.5141845 -2.9521282 2.8189588 -3.013943 2.5474846 -0.6192311 0.35887587 5.0297823	Isatinone A is an indole alkaloid that is 1,3-dihydro-2H-indol-2-one substituted by a methoxy(phenyl)methylidene group at position 3 (the 3E stereoisomer). Isolated from Isatis costata, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an indole alkaloid, a member of indolones and an enol ether.
70678549	4.8301525 24.454174 -12.169306 -17.407417 0.8660895 -24.10991 -19.965712 19.431694 2.9024081 22.434875 17.013283 -42.504494 -4.9467998 16.794758 4.236666 -22.042841 19.100088 -7.691743 -47.99185 5.1431303 -9.834172 -27.882153 -24.87502 -10.7153845 -16.815762 19.846102 0.6432655 28.93837 -7.300071 -33.935577 0.72802234 -1.5518557 2.0198283 25.417362 24.937288 2.4043407 -13.607995 23.991323 5.3874035 6.7689586 -18.27981 0.6904305 2.3114328 -23.975262 -31.667187 -3.858233 -3.483501 3.9244883 -5.85707 18.163347 14.525351 -11.999977 14.659951 17.150024 15.7407 9.976294 7.41772 -4.2491436 -12.239053 -13.763557 19.294695 -15.468462 1.9391909 17.317163 -17.896345 -6.0665097 14.192736 24.669123 -1.9067181 1.0281363 1.4897066 8.582292 -41.35844 -4.8189554 0.024890795 -5.147254 -9.389216 13.492941 14.86457 29.131273 -4.62621 -17.747736 -11.63305 26.747108 9.249033 1.9679104 13.622302 7.2929034 15.006067 -17.563099 -13.814214 4.653329 5.0774455 -3.0161715 -7.6140957 8.905554 9.710009 0.5438335 -9.570966 -2.4862473 10.880761 -21.655945 -25.889069 -2.320353 9.267879 -0.2535928 11.301476 -15.116561 -1.2919182 28.356556 -14.556096 8.70492 -19.70472 -10.341081 25.770618 -6.910514 14.575486 -5.002485 13.260829 28.239153 20.333677 -6.9521976 -24.691267 0.45840317 11.463314 -32.0993 40.425606 12.836203 -2.4736826 25.616085 21.47565 -7.8830833 -21.906677 17.628466 39.329967 5.841704 7.2884884 12.560335 49.686573 28.654224 -10.125267 -14.063795 -0.051560134 17.252504 22.788433 -30.131495 -18.7023 29.554447 -34.65461 3.1432986 10.045036 1.7773601 -45.07734 -1.6535215 -6.935351 -1.4095161 34.879017 30.506306 34.181095 -26.052853 -20.856304 3.2625256 -19.298525 -21.238379 4.3072915 -15.882898 40.019646 18.869928 -16.18888 -2.8516498 -3.7675867 7.1402645 16.149403 -2.29157 3.8988142 -16.145626 15.47516 19.310246 -4.536681 -5.3983836 3.072131 -4.1080236 -15.790024 -14.470938 25.238832 -5.1296034 -24.096788 13.552562 11.36817 7.6113157 43.51588 21.519598 -0.56258416 -10.598327 -9.176848 6.9583545 13.004408 -0.7370684 10.344729 -2.7658222 -11.548476 -12.015978 10.379276 27.753378 -9.551886 -3.6221092 14.220453 -4.026967 16.23463 19.283596 3.731981 23.62711 6.0077877 -6.6254077 18.090471 9.102987 -5.4546037 6.205263 11.619658 5.1248083 12.485271 -25.637455 -21.768726 12.113831 -32.849922 -10.23512 2.1599414 -13.624259 -4.080326 -3.2657824 -0.37281927 13.983167 -15.507577 -26.358473 7.3665104 17.302156 36.609882 -9.32751 4.7767425 -17.40867 8.217995 7.772283 -20.182066 5.124095 -5.701455 -18.325392 6.0401053 7.314194 0.011269486 -5.113576 27.627987 7.3284025 -14.828865 10.252434 3.6737747 27.816343 19.535885 -21.192894 -2.051223 -23.124039 -6.127655 -25.265162 -9.198527 13.39719 3.3954384 6.021989 7.9557514 7.1076946 9.023217 -10.874212 -14.133085 14.873512 18.39392 14.371593 21.082462 1.5295632 2.3142154 2.533004 -7.4534044 -10.990816 -9.096014 -9.984873 0.21010019 -8.698291 12.486817 -15.520494 -10.616797 -0.7083761 19.757397 -18.062902 23.662384 -7.1457043 28.508635 0.19454274 -5.0078726 -34.96596 13.985626 11.095947 10.717745 24.021215	Adenosylcobinamide phosphate is an O-phosphocorrinoid that is cobinamide phosphate having a 5'-adenosyl group attached to the central cobalt atom. It has a role as an Escherichia coli metabolite. It is an O-phosphocorrinoid and a member of adenosines. It derives from a cobinamide. It is a conjugate acid of an adenosylcobinamide phosphate(1-).
25108108	-0.34104583 6.9106655 -5.5741696 -4.86602 -6.4267516 -9.517412 -10.910009 -0.65410256 -2.0082195 3.7641032 8.977761 -9.975123 3.5525303 9.537963 2.2296278 -5.080788 5.16652 -0.18930784 -16.5801 3.12957 -2.533576 -10.403425 -3.78322 -4.319408 -6.163609 -2.7206197 2.1188555 14.681888 -2.2571974 -7.3857164 -1.0097845 -6.7170258 -0.6391894 7.0697703 8.659585 7.4378123 1.0981199 2.3210328 2.2082872 1.5837876 1.3259714 -0.27602804 2.4013078 -8.029467 -2.5520546 -5.9427404 0.6156043 -3.938296 -0.058612645 3.8674955 10.050767 -0.22102608 4.213284 5.539533 -0.22151756 2.4188719 -4.906352 -2.8024607 -1.3566093 -3.441676 0.48332626 -4.960478 -4.074212 7.871783 -1.7208908 3.954712 8.09305 7.901371 0.84390855 1.4972888 2.4232605 2.7461286 -7.7657175 -2.0317721 -1.3631383 -2.7843554 -8.197432 11.793461 7.3961496 11.177302 -1.9079208 -0.73844135 1.7347598 9.504158 1.3652437 -5.21559 -0.35550773 -4.4930935 13.530682 -5.192346 -1.1025422 -1.7307675 1.6218256 -0.7767256 -4.4426947 4.7557845 2.006245 3.4502 -5.165147 -1.3118145 3.4042246 -9.140422 -9.828018 -2.9758549 3.327335 3.2631059 -0.45447874 -3.074885 -2.0515044 2.8106341 -4.0294795 -3.4761086 -8.356742 -6.4461 4.3385324 0.3511985 -1.1995848 2.9372728 4.071037 9.3433275 4.2380853 -3.693852 -1.0891982 -0.44850564 5.2050614 -10.753095 11.753317 5.235241 -2.4224548 2.9535131 8.434525 -1.277854 -8.756161 3.958602 10.787351 1.5084114 0.82317364 1.0614245 7.828108 8.121621 -0.23718327 -1.1724854 -4.7756534 4.0409784 5.9152274 -11.631628 -4.541505 2.3781 -5.054698 -6.4463515 -1.1633661 -3.6120317 -15.222543 5.5417314 3.1416926 -6.0096703 3.7054586 4.1033254 1.1630092 -5.953754 -3.1935043 6.871295 1.2534863 -6.731201 3.8184316 -1.7788223 10.49521 7.4755096 -8.625656 -4.587126 -3.3902328 9.52437 3.4016986 0.98128664 -4.3678823 -3.6029599 5.7990756 3.0499554 -2.0099442 -1.4027694 1.6141675 0.8680109 -11.403526 -6.0399027 1.863278 -0.9163445 -14.491019 6.7543945 2.830107 2.453836 5.575506 5.9631586 1.1188979 -2.6710699 2.0813413 -2.7345483 11.607453 -3.0555317 1.8580403 1.604553 0.36660305 -5.9901075 -1.2279474 6.3597755 -0.43703914 1.2853177 4.687855 -6.7990055 8.408106 -0.05241275 -1.220211 5.7245655 5.5270667 -5.264463 4.874244 0.7254504 -0.52773374 -1.2553005 -1.4880965 1.523964 1.3965318 -4.373874 -4.191418 1.9694257 -6.9504266 1.4100378 3.3581321 -3.2229586 1.1443436 1.2508191 4.4136453 6.9075212 5.5903935 -6.8437552 4.772938 -0.50770056 -0.35633183 -4.1895404 -4.1462398 -6.5098147 -5.895491 -0.9753419 -2.9198897 0.5086271 -1.6866641 -3.3802338 0.9291618 0.20644274 -7.0095944 -3.5143116 4.6562805 3.5705435 -1.9697638 0.4485204 -1.8393886 -2.3132668 5.090242 3.1518211 2.0654407 -3.9284182 0.88070583 -6.343756 -5.0327287 0.44559518 -3.9968987 2.7605646 3.9443042 3.0277183 2.0536897 0.17581472 2.8110933 -6.9986467 -0.6184342 9.453984 3.1585057 -1.729034 3.4778805 11.649383 1.6052067 -4.2792506 -15.1927185 1.8578613 -1.0167364 10.0626955 3.713979 1.4034307 -3.7785084 2.3413057 6.0164976 2.4490936 3.841897 6.388052 5.461412 -2.2850976 -0.6744237 -7.0940914 5.6364436 2.2603347 -1.2235559 6.398645	Chaetoviridin E is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbut-2-enoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is an azaphilone, an enone, an organic heterotricyclic compound, a gamma-lactone and an organochlorine compound.
15325	1.814195 6.6574755 0.17995252 -1.732849 1.0825891 -6.328439 -6.2534604 2.2802174 -0.971028 3.1381848 7.6097665 -5.278328 1.8430505 2.0127506 1.1372483 -1.7558235 -1.2720742 0.57118547 -6.5424943 4.0214877 -3.870819 -3.6101034 -1.4283539 -4.9350157 -3.686083 0.25894013 -0.9814987 3.8230605 -2.2792242 -4.5236497 -3.1185586 -2.2452898 1.6254513 2.683574 1.3980302 3.404758 -0.5287484 4.5009775 2.1150522 1.3826905 -2.5341632 -2.6229095 0.25698775 0.23521101 -1.1278455 1.0677886 6.5438023 -3.5214393 -4.0163608 -1.2707789 7.459541 -1.0843039 2.1523647 4.5832696 0.2284976 -2.134337 0.99794245 -1.9800617 -4.805067 0.18392837 0.2602023 -0.38701117 -0.2136724 0.24304631 0.833758 3.2980473 2.9942694 2.516109 -1.4732503 1.8702004 1.4349439 -2.1167197 0.6890574 1.4762585 -3.9585633 -3.1336336 -1.7468175 2.1743762 7.995035 1.1797879 -0.11569866 -5.3711166 -2.2594376 2.1148565 0.7024553 -4.2497044 -1.1590139 0.82718396 3.309745 2.5623362 -1.270007 -2.8421345 -1.0516359 1.5061862 -0.92581147 1.1041366 4.283961 -4.2740874 -3.0489151 1.4938926 -0.48886037 1.4677111 -1.4778285 -0.51839226 -3.2535176 -0.26882893 1.3965997 -3.8618703 3.3119144 1.3779553 -6.152575 -1.3118604 -1.005214 -0.351035 0.97242343 -1.3434459 -4.0159173 -0.6466713 1.2604775 4.2031803 3.815057 -2.2599401 -3.7868147 -6.611445 5.691515 -2.057665 5.118127 3.9176664 -1.1268277 0.93744737 -1.0237972 -5.485553 -4.230888 2.5318465 0.6773689 2.6925857 0.93299186 -7.3399625 3.5558589 1.9387313 3.1189878 0.029888012 0.9068132 3.4039888 7.6933827 -1.9707272 -1.58744 7.2738347 -2.146263 -0.23812509 3.786605 -3.0185742 -3.4386637 -2.341033 1.2683823 1.3725945 1.5066565 1.3067832 -2.1523914 0.60030276 -2.574272 0.47194695 -3.833151 1.1282802 2.2445352 -3.6359162 6.3575172 4.7516885 -4.8117237 -5.490754 1.3033575 1.3008194 5.0168324 -5.5064077 5.7340693 -1.984546 9.118653 1.5815076 -4.1558957 1.3983124 2.5030127 0.065236405 -3.437493 -3.053276 -0.011105048 2.6273413 -6.55537 2.8325472 0.75294566 -0.29014018 5.9349966 2.9671497 -2.5036206 -3.0877523 -8.167921 -1.0730418 1.5121745 -0.7729361 0.27187753 -1.574003 -2.9052227 -5.8181453 3.5261626 2.2295566 0.36249936 -1.1829993 0.9399245 -2.324655 3.7764528 3.5573637 -3.5438926 6.228374 -0.19209567 3.5870392 3.354445 -0.8706689 -1.5984666 2.1114802 -0.46626708 -0.2508696 2.39584 -3.4406326 -3.4261365 -3.5043051 -2.280588 -0.3540129 9.663756 -6.348292 2.2892177 -3.808411 0.7850332 8.583932 1.5038536 0.36840302 0.48525947 1.4190505 -4.530379 2.633498 2.802578 0.9881445 3.9360619 -5.975216 -2.7763674 1.0800008 0.77325803 -1.5227898 6.647563 -0.083389774 -5.2467003 3.5910225 -0.6857367 6.211383 8.090589 -2.61024 -5.7969637 -2.9795845 4.4288836 -5.892715 1.6611142 -7.1539707 2.1064987 -2.2627976 -1.3073772 1.1242988 -2.7914288 -1.988169 1.2988998 3.0420413 3.9821897 2.9249623 2.7843502 0.7416969 5.4821634 9.79312 10.077362 -3.853777 6.601218 3.0553699 2.3133178 -1.9540284 -6.47954 -5.439737 -5.761682 2.8358235 4.3961673 -1.1170051 1.3038707 -1.15899 1.3779411 0.2787022 6.964919 3.9642081 3.3585172 -3.7526548 6.201727 -0.7804951 -0.35304597 0.7603842 3.514411 1.8497883	2,4-dinitro-1-thiocyanatobenzene is a thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom. It has a role as a hapten and a tolerogen. It is a member of thiocyanates and a C-nitro compound.
132274113	5.5452256 13.427248 4.3356805 -17.472559 -1.1282558 -21.293957 -7.992566 10.328163 -4.059338 9.494718 15.286915 -14.381457 2.9903157 -4.4476376 -0.7647881 -10.867992 0.5267026 7.2790875 -30.868876 2.1156871 -9.087709 -15.8665905 -4.267092 -27.371641 -11.582749 9.382818 4.358781 24.730288 -10.771244 -15.511336 4.4810247 -13.395692 -3.86329 15.110126 22.017717 11.255846 -11.258224 33.17488 0.21747206 12.895138 -6.100535 -7.562249 -1.3608589 -8.6931305 -20.792652 -4.613431 -6.3982644 9.55454 -0.021538243 22.904152 21.49468 4.10213 15.3013735 14.053129 17.993553 -14.968876 0.94353485 -0.621072 -1.9542851 -7.9295096 -2.2891264 -22.680033 2.6601017 30.556196 4.085565 5.955629 5.5273476 -4.922794 10.95261 -5.2559676 0.42502463 1.1447521 -17.854053 14.7991295 -5.727041 -0.97035617 -17.727514 16.798504 3.3872013 8.137406 -22.706362 -6.2545023 -1.2556607 18.93886 8.197223 -5.1694384 8.197238 6.12296 31.174276 -14.400612 2.1070378 12.48541 10.638571 3.0621996 -2.0619748 -4.882305 12.140849 -0.66580194 10.888947 9.497247 16.187767 5.774911 -16.197075 -3.1093092 -16.675575 11.691115 0.4671383 -4.865399 6.6827664 23.33487 -11.668545 10.337041 -19.119432 -4.1369658 11.057129 -4.3980684 -5.366342 14.830853 16.89904 23.023275 23.626392 8.136415 -11.412121 -4.0283303 11.460219 -42.702484 26.024923 28.199423 -0.11876619 19.85787 24.897411 -11.1447935 -18.098652 19.739553 24.332846 -1.8317511 9.250873 6.473338 36.67149 8.513328 -15.748957 -0.46929702 -2.568038 11.94913 32.877396 -42.09496 -11.469251 28.689077 -21.961317 1.2943604 7.083251 2.0095465 -20.421846 8.874701 -7.443831 9.097661 18.321474 26.347595 41.086014 -5.908804 -33.456173 6.5947866 -13.742971 -19.191133 15.7322855 -0.21969603 26.450047 27.175999 -22.292368 16.069212 14.476141 28.613495 -0.003963831 7.2538457 -8.56111 -3.749572 35.28324 22.66662 -28.197699 -30.585762 0.57901704 4.4320803 -18.877476 4.603904 13.145978 8.261072 -9.188266 1.3108215 11.2268915 17.38345 9.891016 30.173 -0.6714173 0.06708164 4.134767 2.2667365 8.921613 14.0251665 11.474139 6.7495103 -16.50572 -3.956584 8.246502 16.374464 4.8650894 -14.983577 4.784718 3.0731947 3.0539978 6.947878 -8.124439 -7.382374 7.335957 -23.420612 -0.7717578 6.284398 -14.966137 -6.0362844 21.436533 -4.332825 -7.4322324 16.426617 -14.881401 14.017154 -37.86431 4.1506915 -14.710162 6.2761245 -11.153574 20.195702 3.5369194 8.696843 -11.428275 -12.003107 3.3960044 5.5533338 26.763605 -1.0449489 -18.799343 -2.7367802 -1.7376788 -0.8867751 7.8699846 -6.9389253 8.399555 4.8698907 5.8784595 -7.034298 -11.107994 12.920366 13.086299 0.5648225 -5.38387 5.2521744 3.3803976 -3.2563899 9.763687 -18.871517 -13.37335 -5.96953 2.1408324 -14.940317 -1.2226644 -12.903835 9.213662 -0.08132514 0.29285315 -6.843441 19.429153 -9.682186 -10.567183 -10.689026 4.880684 11.053273 7.349691 22.40571 -10.9405365 -11.530256 17.385462 -4.909509 -15.978534 -0.97112733 -6.5597963 -1.1317999 20.357895 4.7517734 4.3300467 -5.4589014 17.234024 12.527829 24.495419 3.2029166 22.041826 -3.4753842 9.052321 -26.259418 7.3316636 -3.4629586 11.050347 12.762509	N-(docosanoyl)-1-(2',3',4',6'-tetraacetylbeta-D-galactosyl)-3-acetylsphingosine is a glycosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 1-(2',3',4',6'-tetraacetylbeta-D-galactosyl)-3-acetylsphingosine. It has a role as a human xenobiotic metabolite. It is a glycosylceramide, a galactolipid and a cerebroside. It derives from a docosanoic acid.
91862224	-4.6130743 5.2816935 2.2921724 -0.28604186 1.0029609 -21.205023 1.9706677 -0.16763699 11.026653 5.504033 2.3132732 -5.170637 -7.9944124 3.7885823 5.948312 -3.5459406 3.992228 -9.215347 -22.561075 11.532726 -7.4054136 -16.449476 -10.65449 -6.1536474 -7.36278 0.5135329 3.5870304 6.93067 -1.0593204 -6.60622 1.2093576 -2.2563305 2.6629639 10.396231 13.63762 3.3557792 -5.37608 10.746896 2.529734 0.03248874 -8.7523575 5.692402 0.5510416 2.6460404 -5.0323367 -0.9556647 1.2280931 5.1031322 -2.4061456 20.948807 7.647022 -1.4023755 11.656575 4.183345 14.008371 1.326952 -4.9503713 10.559388 -3.5391445 -3.737998 6.5489492 -6.794428 2.2007818 5.005289 -9.090388 1.9966503 6.0418034 3.2541382 0.8297548 -5.508433 2.4712973 3.361199 -11.077763 3.0154295 -1.3775332 -6.9848194 -18.299244 11.093733 1.7953703 4.5103283 -9.622058 -8.295701 -5.818634 4.1153474 5.58588 -4.027892 5.687924 3.4074736 9.596377 -2.2800622 -1.8919294 0.5091717 -1.2744083 6.9266396 -2.2623363 -3.0563815 12.078356 0.33497316 -0.9773651 -2.449148 6.790051 0.046867974 -14.483816 -0.36941734 7.8164935 2.3210876 -4.0244637 -0.96114415 2.4355488 6.5074406 -11.2599945 4.8011127 2.0284302 -1.9681721 12.943978 -8.405222 -2.6649897 7.190694 8.237206 10.333591 8.957453 3.0105283 -10.643468 -6.406127 8.894961 -17.095108 17.86865 7.573963 -10.705207 9.442074 1.4426771 5.0989046 -12.951716 17.767004 18.538084 2.8622012 5.81045 -3.9799328 17.52949 13.203014 -7.4987373 -0.9453765 2.2607417 4.582359 22.950344 -9.2398405 -7.9262824 16.681309 -11.294748 0.60477 8.252519 1.5649337 -7.5750194 3.1648402 1.2523124 4.6953187 17.26371 8.63854 19.8753 -4.003831 -18.33215 0.69902974 -10.849031 0.12201151 5.410845 -3.449486 25.436049 7.735468 -13.291117 -0.06752654 9.868161 11.531405 9.415385 -0.9466281 -3.201917 0.37316483 16.681576 16.031452 -3.8968742 -3.3425422 -8.855301 4.606486 -10.073869 1.5702692 2.1791115 -0.85756624 1.301157 -6.1288347 4.167471 -0.062990405 8.704078 6.113297 4.888907 6.2159286 1.176264 4.7833 4.4296627 1.9085872 1.8328328 1.619428 -2.6422591 -5.3222094 6.898996 13.722778 4.377235 0.26013488 -0.32332408 1.1190271 0.48309156 8.397795 0.613029 -2.7721443 -6.5965996 -2.7856596 -3.2184374 8.87857 -3.2295163 -1.86147 3.9257493 -4.8841643 -2.7315784 1.641434 -4.6044636 9.736146 -4.233798 -9.090323 -8.537635 6.0518875 3.4110289 6.5846224 -0.46435618 4.3610387 0.96320885 1.2652152 -1.6556315 1.8525674 10.038845 -0.6278325 -15.001242 -6.4044037 -1.6765707 -0.494247 -0.40955144 -2.9362898 6.385495 1.6339517 3.9897969 -7.7194843 -4.020606 -2.1705987 3.3353345 4.772173 -4.23457 5.373898 2.7775137 6.967467 1.1134962 -13.661801 -5.00937 2.7528877 -4.6765876 -6.726882 2.4799757 -1.4188935 1.2500622 -5.1980505 5.8627205 7.1385965 9.515284 -1.7142037 0.8115421 -0.49640584 2.0366178 4.276226 15.049187 11.850762 -2.1269557 -6.9845014 8.939456 5.582062 -2.8962462 -1.4619946 2.8745725 2.7590065 11.7153845 -10.416611 -2.6740577 -2.8681433 12.851503 3.5092044 9.677658 -8.799011 18.36521 -3.0301552 3.3477488 -16.004011 -3.6383896 -3.1049876 9.95933 4.832993	Beta-D-GlcpNAc-(1->6)-D-GalpNAc3S is an amino disaccharide that is 2-acetamido-3-O-sulfo-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside. It is an amino disaccharide, a member of acetamides and an oligosaccharide sulfate. It derives from a beta-D-GlcpNAc-(1->6)-D-GalpNAc.
10313079	-1.3551323 0.41596776 -2.5763054 0.67830247 -0.399634 0.97565514 0.81491476 0.51769614 -1.4912357 0.8685738 0.8002345 -1.1162193 -0.19289355 1.1773942 2.1604521 -0.3113691 0.5724659 -1.2281415 -3.0963378 1.3909748 -0.6344125 -1.021737 -0.32815698 -0.2738731 -0.4367127 0.83269167 -0.7937126 0.59533846 1.4831939 -4.129181 1.5602783 0.6254343 -1.3492999 2.856213 2.861502 -0.07357347 -1.3065414 2.1508808 0.4192772 -1.124768 -0.37851787 0.8164073 0.49396446 -1.5745883 -0.18887359 0.3909441 0.4993818 -1.5808625 1.2500023 1.0381083 0.46580547 -2.2352505 1.3987322 -0.42806095 0.90080845 0.85648173 0.7869734 -0.49298543 -0.9596133 -0.8522308 -1.6630647 0.8229202 1.5991985 3.1344464 -2.1885526 0.48777163 0.29381567 -0.6933929 -0.9166699 -0.7877726 -0.8069254 0.1400289 -1.7479794 0.5743896 -0.17604132 -0.010263089 0.25590515 0.31182912 1.4204631 1.3132354 -0.8625908 0.5387123 -0.63312435 1.2685279 1.7355218 0.071863525 1.3053339 -0.35885006 0.6578033 -0.14011173 -0.37076572 0.30879116 -0.95296836 -0.391035 -0.02216836 0.34578958 -0.69011825 -0.036094576 2.0938482 -0.7819023 -0.17175902 -1.9533507 0.83189464 0.640084 -0.12582918 1.2402177 0.20715652 -0.8477405 -0.8714327 -0.4368632 -2.266909 0.27550974 -1.9639034 -1.8784032 0.80023426 -0.060200132 -0.04844965 1.7502254 -1.2185905 0.59808403 0.59271085 0.61182535 0.40647578 1.2883795 0.35220468 -2.2361727 1.6255202 1.4901671 0.06541242 1.357131 2.01878 -0.56473446 -2.8800006 1.5766659 0.23176914 0.2697268 0.42872074 -0.5703465 0.87774694 -0.23620099 -1.402337 0.45084164 -0.696489 -0.45783746 0.32069293 -0.5122756 0.47960404 0.31287432 -1.4206803 0.39560556 0.39859766 -1.4094775 -1.8283391 1.7320583 -0.341705 -1.6564618 0.021178953 -0.58741105 0.69477403 -1.3640093 -0.22793566 0.11701828 -2.336852 0.7684277 -0.045515016 -0.7599714 2.2296894 3.0436406 -0.13524477 1.124658 0.7770718 1.0260001 0.69118583 2.1841552 0.975317 -1.586864 0.60571927 1.366297 -2.2781749 -0.47624847 0.5593354 -0.4925174 -0.88254666 0.16631289 0.40287238 -0.66957116 -1.4874567 1.8331573 -1.0604722 -0.0501716 1.2582315 0.44430563 0.81219894 0.71221703 1.408856 -1.1372873 0.15258725 -0.38180187 0.31799936 1.5891753 1.9205339 -0.41890824 0.5785492 -1.0084733 0.28695238 -0.43816137 0.13792542 0.50638306 -0.74326545 0.33966586 -0.043629788 1.1895918 1.6880057 -0.52509165 1.6415176 0.9931409 0.19856215 2.1804094 -0.43273473 0.70500606 -0.46682712 -1.3582213 -0.15095443 0.021929696 -0.22176166 -0.3311103 0.086821765 -0.20936531 -0.63473344 0.24804507 0.8994682 1.0738262 -0.6463661 -0.048753113 0.30128443 1.4598033 -1.9157138 -0.54712796 -0.041613735 -0.5752981 -0.11594333 0.33710963 0.28853008 0.43263364 -2.109171 0.07533164 0.09530664 0.40732104 -1.0790012 -0.04755552 0.96376276 -0.7021444 0.95020306 2.0315633 0.4562766 0.25120124 0.8440283 -1.0029615 0.2998499 -0.61976004 0.4672249 1.1567718 -0.88266826 -0.23360424 -0.21751653 0.77311724 1.228578 -0.45475984 0.98253644 2.087711 -1.2902405 -0.6560649 0.12434442 1.3305793 1.2980511 -2.724702 -0.8009084 1.2888508 0.69174266 -1.7285542 -2.581849 -0.6456305 -0.40066326 1.84337 0.102474794 -0.601079 1.3545119 -0.20220383 0.3807897 0.99960643 0.33423346 -1.1839204 1.2111678 -0.7753523 -0.5653964 -2.5851288 0.7499367 1.5039605 1.2898724 -0.41675484	Trimethylamine hydrochloride is a hydrochloride salt formed by reaction of equimolar amounts of trimethylamine and hydrogen chloride. It contains a trimethylammonium.
91666365	-1.394527 6.5448303 1.8303173 0.5803693 -0.062281623 -17.65538 1.0870168 -0.6341896 9.403737 3.2922726 -1.8916329 -4.946475 -8.209806 5.0261736 3.00329 -1.4764698 3.893015 -6.1427417 -19.147762 9.292986 -4.9240503 -11.5519905 -8.133845 -4.537244 -6.8568544 3.152204 0.78541404 4.1107345 0.640706 -3.6096292 1.0703632 -0.19453076 3.6928523 8.279744 13.845789 0.02057086 -5.0970955 7.3453765 1.9303846 1.1115798 -9.967736 3.4224823 -1.4075714 1.1640241 -2.776406 0.2931615 -1.2528584 4.8895483 -2.1454759 15.979955 4.767805 -2.1741993 7.0577493 0.92137367 11.354384 1.728836 -3.920999 7.2035294 -3.112347 -2.0895994 3.2445905 -5.8891606 0.80465394 5.012603 -5.8143945 -0.09594564 3.2884862 5.1651525 -1.5568162 -5.56576 1.5812201 5.110347 -7.9813976 2.3374953 0.35748702 -6.616305 -12.829164 9.269862 -0.1754132 3.026646 -6.7621684 -7.0214486 -4.1627846 3.1656303 4.3373003 -2.2884836 6.053886 2.596438 5.526977 -2.768277 -0.7817617 -1.3553711 -1.7869539 3.220641 -1.7065666 -4.2028227 6.1236973 2.05058 -0.34106645 -3.1455514 7.840975 -1.1952021 -10.805234 0.17961669 8.684956 3.0806901 -0.78228426 1.519798 0.7869159 2.680103 -5.473715 4.5649495 3.610697 -1.9916105 11.7213745 -8.435258 -2.3713062 4.517431 8.324303 6.8206096 7.109814 1.7779121 -10.163456 -3.6774569 4.2944903 -14.389037 13.165008 6.2443843 -11.096009 5.6366124 0.45555055 2.9248836 -8.603624 12.169936 18.298838 3.3322475 4.841965 -1.9908046 11.936256 10.019786 -5.879286 -0.4035129 3.738786 3.2331357 17.463015 -5.1475286 -7.3287044 12.662206 -9.59304 2.3557477 7.907184 2.5379374 -5.965121 2.0389557 -0.32500434 5.740714 15.801063 6.588814 14.170183 -4.074513 -14.273954 0.6874721 -6.18561 -0.05442545 3.94422 -2.9567058 23.861017 5.966484 -7.869202 -1.3213392 6.0273495 8.254339 6.8242984 -2.0574315 -2.1418297 1.2625257 9.804932 9.017424 -2.5627472 -0.90890914 -8.562656 1.315411 -9.327915 -1.2792645 1.7842519 -2.717805 3.0714693 -7.9612665 3.3767028 -1.3916768 6.193039 4.1506205 2.5831935 5.6153526 -0.3680357 6.3757915 2.1071157 1.2369709 1.4579445 0.7342624 -0.0013022125 -1.3440664 4.753924 10.459717 4.3340487 -0.4604929 -1.426369 1.1542822 0.39071244 6.5800447 1.6667396 -0.8440142 -6.1350956 -2.5134172 -2.576423 6.7186275 -1.6868191 -0.20054603 3.8776255 -5.36125 -2.36895 -2.9309871 -0.7341716 8.246029 -3.5910676 -8.858373 -8.310464 1.2268602 3.5221646 3.1182737 0.48857275 3.121249 2.193963 2.6258793 -2.3794954 1.5912321 8.947716 -0.50234735 -9.824228 -4.4763947 -3.951028 -2.5045807 -2.1125827 0.49462852 5.570687 0.9782714 1.4891051 -5.2492986 -2.0735176 -2.5253687 3.3854756 2.3178744 -6.406722 5.9589715 5.961245 7.8255906 0.6764692 -12.630228 -4.239301 3.573417 -6.4383144 -4.525814 1.8409646 -0.15962115 1.287249 -3.6402593 6.882707 3.9811225 7.385005 -0.60488033 0.2692245 1.2894573 1.123657 0.5526026 11.783673 11.167318 -0.74936914 -5.5401683 4.406308 5.1811976 1.1425447 -3.613016 2.6571972 -0.4651213 7.0862393 -7.7797966 -4.844574 -2.8844028 9.219316 2.987647 4.043274 -6.566693 13.431845 -1.2514198 2.3876178 -11.8589325 -0.9604015 -3.735424 6.4326525 2.891065	Heparosan L-iduronic acid is a heparan composed of a backbone of repeating alpha-L-iduronosyl-(1->4)-alpha-D-glucosamine units joined by (1->4)-linkages. It derives from a L-idopyranuronic acid. It is a tautomer of a heparosan L-iduronic acid zwitterion.
20846128	1.5629374 0.23454602 1.3839532 -1.3518089 -4.036578 -2.0506608 0.6166531 1.6667026 -1.10229 3.7764952 2.0078337 -0.79631245 1.5636023 -0.7983358 -0.757764 -1.9806217 3.3485444 -0.16556613 -3.118679 0.7520888 -2.588834 -3.2023447 -0.108006194 -3.6426222 -2.6596377 0.030551314 1.9892673 4.090503 -2.4072459 -2.5410547 -1.4853605 -1.904975 0.85112983 3.6288798 1.6079867 2.3435159 1.5993314 1.8723838 -0.07821718 4.635924 -1.2533458 0.1614881 1.0976278 -1.0927129 -1.913259 0.82913357 1.7942367 -0.4870841 -1.5435311 0.8725203 3.3049045 0.39022505 2.5289881 1.748722 2.3673615 2.6406984 1.0515928 -0.90981585 -0.4008543 -1.0047001 2.0233617 -2.9960644 1.0886374 2.726193 -0.45046476 0.37561503 2.087726 0.1553098 1.5258125 0.22594939 0.6919038 2.0052385 -4.0866575 0.5499748 -0.7562669 -0.67633593 -1.7886353 -0.7202206 1.0747781 0.47486502 -1.3218489 -1.0894858 0.19127148 1.6380434 1.5446286 -1.5827247 0.38687947 2.1055555 1.5154699 0.7151739 -0.5790332 0.48733932 0.3454968 2.287992 -0.8657654 2.2535236 2.2522874 0.5595357 -0.25571454 0.079576224 1.6184072 -0.10628876 -0.5145701 -0.8815379 -1.8203174 -0.56794345 -1.9247092 0.97015965 1.0557802 3.4553056 -1.5089735 -1.5104222 -3.1589174 -1.3595407 -0.058934063 1.1321874 0.6427572 0.8468282 0.8048135 1.1238475 1.015304 -1.1550077 -0.5823719 -1.5064964 -0.5707972 -2.050514 3.0519288 2.8680115 0.49248338 3.3505704 2.3011553 -1.0580968 -3.7794435 1.8775324 1.6153058 0.9077956 0.8207674 1.5000196 4.5146656 0.42107955 -2.1045115 -0.720484 -0.50735515 2.4846969 3.5892282 -5.2574744 -1.2961714 2.3447096 -0.6262717 1.3090552 -0.7026353 -1.655992 -3.3349 0.86748147 0.42823145 0.45391923 1.3511133 1.5116615 2.6314204 -0.13933675 -2.9069057 1.4085933 -1.793466 -2.3633034 -1.1176945 -1.4301308 3.9241679 3.6032941 -3.1948435 -0.28927457 1.1497526 3.3977876 0.90051585 1.1779207 0.8396616 -1.5667385 3.6266048 4.3671017 -0.7572417 -1.5512098 2.8565996 -1.2408931 -1.9998611 1.1698966 0.28695562 -0.8787204 -2.7351954 1.8244983 0.28695437 0.91381913 2.232182 2.5408936 1.4894714 -0.5748416 0.68245703 1.9987661 2.0046964 -0.52829033 0.24677277 0.16196996 -2.8454702 -1.2460183 1.3002264 2.5597835 -2.2433872 -0.41580734 1.1973855 -0.0024918318 2.193557 1.5691429 1.3028928 0.5805483 0.6079697 0.023975417 2.2496614 0.82706445 -2.933085 -0.473503 2.2497244 1.3762732 1.0613029 0.49820158 -2.4197798 1.420774 -4.6260204 -0.82694083 0.037450686 1.6754581 -0.58194345 0.12442126 1.562578 2.2851222 -1.0612341 -0.7665657 0.7885987 0.787647 2.0141654 -1.0736693 -0.87723863 -1.3586706 1.6449149 1.3318368 0.253191 -0.9059206 0.7875814 -0.58690107 0.54595363 0.88000333 -2.0810635 -0.078318134 2.4972713 2.9979591 0.4688799 1.381872 -1.6639253 -0.28334913 1.1680492 -0.91106546 0.348565 -0.54676145 0.60867596 -0.17275831 -1.1965755 -2.0086808 -0.25397825 0.113310166 1.048009 -0.105887935 2.445277 -0.7230619 -0.010856956 -0.2862323 2.1062634 2.6922607 1.9241849 -1.5739831 -1.1427802 0.46585104 -1.1111774 -0.40304422 -3.2283254 0.43408298 -2.5378525 -0.82667726 1.4907948 -0.9073299 -0.22665486 -0.9087825 1.4889377 1.5298204 5.1168423 0.27914536 3.2702444 -2.5319889 -0.63476634 -3.6399019 0.113509506 2.5305767 2.9352982 0.77315074	(S)-3-hydroxy-3-methyl-2-oxopentanoate is the (S)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate. It is a conjugate base of a (S)-3-hydroxy-3-methyl-2-oxopentanoic acid. It is an enantiomer of a (R)-3-hydroxy-3-methyl-2-oxopentanoate.
13993178	3.752361 6.7574086 -2.428096 -0.7379112 -3.451309 -4.3527284 -5.6820493 -0.73671067 2.7543967 5.849884 3.9076867 -3.639567 -0.75705165 12.182937 1.8335922 0.2855405 9.296954 -1.6126504 -8.538832 5.319831 -2.620151 -7.369572 -8.943855 -0.1714572 -6.7665668 1.211503 0.86845744 10.41642 0.6992338 -3.0145051 1.4296193 -1.3124961 -0.9228192 4.6780066 8.479724 -1.5009376 -0.28569183 4.8290544 -3.6189277 -1.1148889 -5.158687 2.1466613 9.689412 -0.76286983 -0.7878708 -5.5794477 1.2882221 -2.5806105 -1.7634242 3.7680297 6.83179 -3.575768 3.6025348 0.35872823 2.745516 5.4725704 -1.5972171 4.6086774 -1.0241804 0.78062683 4.549724 -4.0497627 -5.0378757 9.202825 -1.4049773 -1.5823855 2.1161377 4.1676693 1.5420282 -2.2242987 -0.7029395 1.5637488 -2.8324444 -0.13929719 4.010743 -2.5880234 -3.2187324 9.285831 3.8132484 4.9167414 -3.7095606 -2.3600302 1.7919157 5.441234 1.3093686 -4.9851065 3.5256376 -3.4714315 9.41533 -3.6552298 1.2381948 0.5315313 -2.9703808 2.0972354 -4.146135 1.3884543 1.2429171 0.4602354 -3.217623 -2.0057683 3.2801971 -6.68686 -8.421066 0.19123244 4.9042335 3.5713356 -2.8067229 -4.8048506 -1.6638496 3.8200512 -4.4342036 2.1113904 3.2874234 -0.3750081 6.158793 -4.471773 -1.7670232 -3.1259596 6.0568233 4.824282 1.9133902 2.1567278 -4.1640787 -3.2986155 6.095721 -9.193112 6.715703 0.97571146 -3.2101257 5.9858685 1.3163382 1.0756048 -8.430779 2.0925922 10.757596 3.1829722 3.344365 2.2995608 6.0252833 6.809839 -2.979878 -1.0811895 1.0387956 3.5555868 3.3581798 -2.8806427 -4.1477885 4.3521843 -5.1957254 -0.3791493 -0.6050774 -0.39741984 -7.1268754 2.7976503 3.4598079 -0.5424551 5.613243 4.5065284 2.9873104 -3.455045 -5.315032 2.1199126 -4.087646 -2.6756227 -5.619356 -0.23047826 9.018523 2.494808 -4.784464 -3.769208 -0.86394715 3.2464828 2.554966 -0.7102224 -2.026594 -1.4064761 0.9478889 4.72852 0.55714434 5.0644836 -3.223672 3.3764079 -6.044287 -1.8656876 2.3752449 -1.9988736 -4.0607204 0.42820638 3.6221347 0.06004761 4.856119 3.8952212 2.1815841 -1.9934175 -0.4121452 2.1324117 5.554103 -1.2467281 2.599644 3.8660479 1.7963783 -2.9047954 3.4068012 6.6650834 4.050692 1.1140635 2.1275 -2.505112 2.8973053 4.2686977 2.0397558 -0.22120492 -3.521379 -6.2417426 -0.23728633 2.4442341 0.26079088 -2.0309467 1.3562745 -0.033900518 2.7826421 -4.5969715 -1.2680502 2.0500855 -1.7191343 -6.9179587 -2.1750116 -1.2891455 0.9781734 2.980598 1.5591563 -0.5313301 6.469417 -1.7297326 1.1821935 2.473991 2.8854146 -0.36591047 -2.1538842 -6.829303 -3.6081433 -4.196344 -5.8263683 -0.051932484 -1.896844 -2.1617553 0.40227938 1.872341 -2.1454875 -5.270559 3.0728962 4.500672 -2.6753168 3.0740502 2.0870445 5.140891 5.0517635 -5.04488 0.0050057173 0.71491253 -5.6358285 -0.27959102 -2.620722 -2.3043942 -6.0334263 -3.7218573 3.1454992 -1.0368575 3.2726743 -0.10335514 -0.92545307 -0.26699474 -2.453666 7.228407 4.812355 -1.2898214 0.784951 1.515245 -0.68457997 -3.7476351 -10.604587 -3.9690065 -3.1413124 2.4559524 1.438508 -6.1203923 -8.962872 -1.2125841 6.9200115 2.189706 0.514388 -1.5162412 11.235831 3.060943 -1.1560788 -9.007268 3.4559438 -4.472418 0.98272103 6.4067597	Crispolide is an organic heterotricyclic compound that is a hydroperoxysesquiterpene lactone with a modified germacrane skeleton, isolated from the aerial parts of Tanacetum vulgare. It has a role as a metabolite. It is a hydroperoxide, a sesquiterpene lactone, a gamma-lactone, an organic heterotricyclic compound and a secondary alcohol.
31423	-3.1468213 3.856657 -2.5510552 -1.5135459 2.1520376 -6.7230225 -6.9497094 3.8313787 -4.211208 2.5625875 4.2108817 -4.946385 1.1633688 6.071137 4.9143662 -1.83501 2.293189 1.2731566 -7.8601813 2.8090978 -4.7256975 -0.17326447 1.8693808 -5.1035876 3.2842054 -1.1107218 -2.693416 6.1364436 -2.7250807 -3.5754657 -1.8306929 -1.7212545 3.6123233 1.2566485 -1.4586457 3.0985024 2.5918503 0.28298903 0.68592125 1.1238303 -1.6678556 2.8222883 2.119006 -3.737352 -0.8484719 -2.0540824 8.95159 -3.8485944 -1.999306 1.8567607 5.2868385 0.31513226 2.2842565 2.122507 -3.2724032 -1.7636588 -4.89983 -5.830449 -5.073222 0.6237562 -1.356217 1.3395351 -1.2357807 -0.59300995 -2.5017529 1.8604987 -2.0477877 0.73425543 -1.4657569 2.5286357 -0.37724942 2.1914692 0.14948869 1.5102167 -1.8805938 -0.8262551 -3.3691068 5.363486 5.7426977 6.432609 3.1082387 -2.1931436 1.6987263 -2.0881276 -2.6033306 -0.52597564 1.1513168 -2.9260018 5.0248494 -2.3019347 -0.87615937 -7.261334 -1.2780734 1.0706458 1.2744716 0.99729985 -0.53360194 0.0058542266 -6.8487453 0.45822716 -5.638455 -3.2432392 -3.5203729 -1.2394794 3.7657418 0.57307106 1.0034313 -6.0256147 2.4586248 -0.7492971 -2.842697 -3.0020251 -3.2898777 -2.2208414 7.4292097 -3.3307133 3.6850696 0.10025625 1.1243498 5.3159885 -0.009895731 -0.7284462 -4.3906274 -1.4255596 7.644058 -4.517979 1.7099273 6.388339 -0.20156993 0.6544577 3.880083 2.228294 -5.4814134 -0.3247665 4.8564496 3.4882722 -3.6583972 -6.3429384 -2.0895855 5.2214293 -1.4694372 -0.9985498 -0.24727377 4.4132013 8.26051 -2.559129 -0.10813424 0.18658158 -5.912311 1.3205607 9.57359 -5.7328677 -11.028228 1.7147108 -3.0054655 0.111600995 1.3204687 -1.0639172 -1.3218956 -7.4287906 0.6239333 -1.5900449 -2.9047558 -2.373561 5.9311304 -2.1219692 7.5732503 2.6568255 -2.586503 -4.4090114 -0.96510065 -2.619182 4.8257575 -0.91232276 3.8986664 -3.423114 2.9168148 -2.1373484 -5.956829 0.26830074 8.962728 -0.63474524 -5.1935406 -1.283314 3.6291156 0.5113434 -6.946307 1.720673 -3.5296004 0.27043003 7.5960116 -3.9189115 -1.2685018 -1.9092441 -6.124899 -2.6243253 2.9956303 -0.1342516 -2.420602 -1.7597563 2.2882671 -10.752667 1.5540209 2.0971048 1.1436582 2.607794 0.8097549 -2.54849 6.9474816 3.3086936 -1.8323398 6.772791 0.4898822 2.2194178 4.527093 2.51752 -1.9905742 3.2463338 -2.116093 -3.3961487 2.382036 -9.253963 -6.2311554 -5.2450423 -5.446557 0.9413114 6.5263367 -1.4974015 2.5688512 -3.455097 2.8889885 9.482455 1.7804637 -1.9930267 -3.3618193 -0.50377244 -2.7548454 1.4246725 2.892737 -1.256841 -0.15553735 -5.171516 -3.0836372 -0.11248617 -1.3417517 -1.7447274 3.824392 0.44639856 -5.0726576 3.140417 1.6955342 5.2192745 4.591378 -2.2501469 -4.815261 0.55316144 3.373917 -3.4062304 0.9138169 -6.850354 -1.5142721 -2.3190966 -4.8641124 4.575915 -6.266933 -0.7304594 -3.1361475 0.40446815 0.8420901 5.5586977 3.2499552 -2.1179264 0.7324531 8.257969 9.5379305 -3.3563895 3.94058 5.8213115 0.98746926 -0.80810547 -6.6238008 -8.384997 -4.3697877 7.5670137 2.181271 -3.771986 4.628924 -1.5531858 5.0900493 -0.40824446 0.8498736 1.5618362 5.713971 -1.8082062 1.869314 -2.3973386 1.3317362 0.11694598 1.4974077 3.4561486	Pyrene is an ortho- and peri-fused polycyclic arene consisting of four fused benzene rings, resulting in a flat aromatic system. It has a role as a fluorescent probe.
71306322	1.8922099 3.5940473 -5.668379 -4.8247685 -8.932929 -6.880078 -7.347016 2.7436016 2.0093331 9.225647 12.012317 -9.756757 2.4064822 17.277506 9.395805 -6.805278 16.480667 -0.100504085 -21.18776 -1.4613386 -0.042490244 -18.673992 -5.6798134 -1.8907723 -5.2141414 -2.4727492 0.95933855 21.307156 -1.6192169 -9.969655 -0.4715146 -3.3458395 2.0437772 6.0769863 11.999352 5.40178 0.94278145 5.4241343 0.13762636 -5.8111854 3.2263207 1.5397675 7.970693 -16.30004 -1.3237522 -3.0656319 3.8873568 -3.998582 1.3824588 6.63709 11.404761 -6.714769 11.684523 9.716702 1.5334864 9.107976 -10.728159 -2.4121737 -2.8556914 -5.1231747 10.090218 -6.4675083 -6.119248 13.161493 -6.3615503 -1.702696 9.264038 7.7028356 4.0820656 1.3523564 -0.45013106 -1.3908937 -11.830477 -0.65790784 0.987409 -5.357937 -7.026579 13.750571 10.753859 8.629483 -2.851417 -2.7227135 -1.1666772 8.7696 1.825274 -4.862956 0.87865734 -9.510281 12.316405 -3.863692 1.7420969 -1.5728186 2.599261 -1.8572325 -0.5485535 6.773118 5.033766 5.296319 -5.9704323 -5.986174 1.4232877 -15.018687 -12.520233 -3.1916091 7.4796767 7.1970186 -0.8161181 -8.878529 1.4749923 3.0861163 -8.666664 2.2376204 -6.405114 -4.1411157 7.373818 -5.0351048 -0.86995876 -2.4496088 8.513155 15.660888 8.417324 0.2085717 1.1307179 -0.36492145 12.20325 -18.66514 14.130122 5.3249407 -5.691845 10.584441 4.980093 0.7291393 -14.328596 5.4847503 18.009333 6.2075143 0.13509306 1.8776047 13.682577 16.689203 -6.951764 -3.2024434 -4.857834 7.8788137 8.918401 -16.355198 -7.2929296 1.6627579 -12.755698 -4.1080675 -1.4392002 -4.3840737 -22.944136 6.7812753 3.8827376 -3.359137 7.665692 7.289793 7.6035585 -9.799427 -8.336711 6.831396 -0.40931156 -9.059204 1.2459905 -0.117893174 11.814819 11.244377 -13.157916 -8.344795 2.0527663 13.773115 3.415188 0.114101976 -6.0887733 -5.0932384 5.4224977 6.931352 -3.287312 2.6989512 0.5164318 1.0148125 -14.2915745 -6.5732155 5.978995 -1.7250621 -17.0315 8.447171 2.9139943 2.2164023 6.1504946 6.78694 2.2246842 -2.6388416 3.2111742 -1.4387741 13.617713 -3.87431 1.662543 4.735719 1.6494243 -5.688821 3.4062626 10.263721 -1.5006281 1.4145676 7.1928773 -7.6870427 7.5778985 1.800658 -4.864393 9.539479 -0.9395658 -11.174616 6.307092 -1.4863373 2.1367178 2.0097225 2.1586943 -0.42072225 4.646885 -6.4523363 -7.571802 1.7596204 -7.2421565 -2.9480174 2.878094 -1.0639775 6.0037427 0.9104403 6.427008 9.117861 4.9698563 -6.7839246 1.5087211 0.081792735 0.24886252 -4.7589326 -5.332044 -15.388484 -3.8866584 -1.280703 -9.309907 -0.03687617 -4.5910277 -2.3119664 1.3191159 2.9748414 -7.875007 -2.7005856 2.6173344 5.8512683 0.43002054 0.76973486 0.036349766 1.2760683 7.6656 -6.3180847 2.6543403 -5.52032 -5.5724287 -9.029858 -8.528692 2.9812784 -8.428967 1.4180636 4.4847 3.1362 4.4830346 -0.010481088 3.8487916 -6.628229 -0.34659123 15.941271 8.542709 0.5892285 4.535484 12.882303 1.4825257 -4.7527614 -21.35246 0.50478375 -8.010835 8.12867 6.834878 -7.203935 -8.081032 3.2501569 15.239519 8.096102 7.1015577 2.0506241 16.575756 3.118867 -4.038946 -12.741851 7.1874247 -0.701396 4.299347 8.954998	Morellin is an organic heterohexacyclic compound that is the major chromenoxanthone pigment present in Garcinia morella Desr.seed coat extract. It has a role as an antineoplastic agent. It is an organic heterohexacyclic compound, a polycyclic cage, a member of phenols, a cyclic ether, a cyclic ketone and an aldehyde.
7071	-0.67044246 5.218635 -4.0657682 -1.2731308 4.330716 -7.20022 -8.079608 2.8626938 -1.9047278 2.7790253 3.298448 -8.655319 0.22740786 5.7484756 3.7035382 -1.1180729 2.6222303 -0.91501015 -10.718133 2.8035784 -3.217762 -3.4412756 -0.8378054 -4.428137 1.9661164 1.3235337 -3.1085277 4.568929 -2.4484847 -5.1248355 -0.2708002 0.29486412 4.084855 4.7162666 0.67350435 4.647217 -1.8651719 2.2461987 2.5277157 -0.5503417 -3.0517375 2.870937 0.7969005 -2.7664435 -2.1464534 -0.31842804 6.0399823 -3.5165896 0.19545975 2.7085698 3.6593251 -0.37577355 2.507835 1.5866233 -3.1413631 -0.5827172 -2.385051 -5.2794237 -4.272568 -3.814734 -0.31924543 -1.0212955 0.07836618 -0.59622794 -2.4488726 1.113912 0.2454981 4.0516114 -4.6071796 5.2820725 3.089579 0.33447847 -3.0071619 -0.95751154 -1.9909208 -0.39933285 -3.4831135 5.9826326 7.7223315 7.8200135 2.8026986 -4.2493515 0.22113234 1.6078808 -0.95963573 -0.49412397 0.34316447 -0.33087063 5.7598085 -3.2251132 -2.996044 -6.576088 -1.0464798 -0.49246997 0.8315024 0.6418464 1.3122499 -2.050727 -5.4647746 0.3451844 -1.4862126 -3.781294 -4.0857472 0.39119148 3.5137622 -0.18356693 3.1813025 -3.7140183 3.0403714 -0.24378945 -5.1857624 -1.7681679 -3.2778213 -2.339265 9.46754 -1.9519527 4.3868804 0.39232334 2.367878 5.997423 2.6155415 -3.5933983 -6.2979064 -0.26996484 5.74278 -2.9676304 5.671009 4.764484 -1.9939083 1.2428769 4.9593024 1.9415809 -4.2117662 2.2407854 6.0157228 2.1109557 -3.1037855 -2.5552552 1.5459875 4.193149 1.0516555 -2.2325022 0.16264105 1.993314 8.556241 -3.0861042 -1.9518486 3.2361724 -6.6985435 0.6606277 9.9263315 -3.7827284 -9.5176935 -0.30297977 -4.6001163 2.0898666 4.531677 1.2790849 0.30751908 -6.573812 0.82632196 -2.7274978 -3.3543239 -2.769203 7.5494742 -3.581023 9.029907 3.858337 -0.24282114 -3.3944695 -1.1823552 -1.8157438 7.292039 -1.5342188 4.2051144 -1.0881808 3.6895 -1.1115522 -0.8179407 0.23495454 4.814709 -2.4719307 -3.1160035 -6.6970057 5.5199213 1.2055501 -5.0843725 0.978544 1.9126333 0.7697473 8.417851 -2.534411 -0.7667187 -0.100125074 -6.6851015 -0.7193297 -0.17998627 -1.053391 -0.89054 -3.709711 0.33038676 -8.942243 0.75497997 -0.13015077 1.3868583 2.2122066 1.141944 -3.6396518 7.6021614 1.844178 -3.0561855 9.63305 1.7163881 5.0029163 3.1100802 2.9636226 -0.30014414 6.1694136 -1.667263 -5.0662966 1.5653192 -12.049664 -6.586093 -1.1233234 -6.6884813 -0.5645965 5.3428235 -6.0092564 2.095165 -4.5222406 2.505302 11.104831 0.5913443 -2.0558262 -2.782807 1.9312572 1.4007018 -1.0279874 4.062116 -0.7744357 0.7893075 -5.386651 -2.8780713 3.430742 -1.8545864 -4.2959304 4.6228557 -1.3834318 -0.6938194 2.4256423 1.382957 3.9209757 3.4912486 1.1609101 -2.0556808 3.209357 3.0968122 -5.557413 0.92655957 -7.7183 0.52732825 -2.9487112 -4.3527694 5.108999 -3.5644743 -0.99577665 -0.41604507 2.9451425 -0.56497204 5.9381065 1.5978577 1.7160647 1.721328 5.2057586 8.60697 -4.224774 5.2554293 2.7509582 0.68501127 0.13733283 -2.9777677 -7.4541464 -0.4547227 6.0775647 2.6243362 -4.56285 4.6326356 0.054839097 1.2956564 -3.9251933 1.8760786 -0.16273667 4.1776376 -2.1008136 1.7160243 -4.638949 1.9973763 1.7409778 -3.2428303 1.7168018	3,3'-diaminobenzidine is a member of the class of biphenyls that is benzidine in which one of the hydrogens ortho to each of the amino groups has been replaced by an amino group. It has a role as a histological dye. It is a member of biphenyls and a substituted aniline.
54564736	0.036567707 5.3362193 -0.53695655 -1.1903723 3.327979 -5.793125 -2.3775525 4.2930045 -1.2466412 2.125005 3.1314635 -4.3412905 -0.063625544 4.4296584 0.5077411 -0.6299519 0.9126836 0.73082227 -7.1535454 3.8751395 -4.563476 -3.058827 -3.6072361 -4.5353756 -1.5388623 0.7622757 -0.9508598 4.2799935 -2.4160075 -1.9080228 -0.6743091 0.43983296 2.2657804 1.7750952 1.5104219 2.414401 0.56878567 3.0960212 -0.3335661 -0.12504855 -2.3245313 1.3919536 -0.29038095 -2.6543546 -4.0528355 -0.973984 3.88471 -1.0687156 -0.8065547 1.5114226 3.7828164 0.29424655 1.7743181 2.1071162 0.7273487 -1.8878295 -0.5428232 -2.9435124 -3.283793 -2.5308442 -1.380349 -0.75500137 2.1473324 3.5073252 -0.15748754 1.98728 -1.0532235 -0.2850794 0.7312323 1.9517924 -0.042404003 2.2686465 -3.4892468 2.506184 -0.66101027 -0.4473394 -3.6547613 3.8711429 2.4525476 3.6197596 0.28239617 -2.4806705 -0.03082402 -0.27192461 -1.4121368 -0.83392954 3.0264304 0.30933857 5.3882475 -1.6563793 -1.3354588 -2.0568893 0.1584398 -0.22792391 -0.764649 -0.27423334 2.6951926 -1.3763705 -0.78653896 1.2134216 1.197719 1.5518465 -3.7837443 -1.7107809 0.9354026 -0.23042405 1.8646235 -2.5329494 2.29695 3.5120714 -3.5351617 -3.007528 -3.0609772 -0.8084142 4.176138 -2.5117362 2.4019008 -0.3631737 1.3064022 2.700652 2.3200936 0.5392728 -7.6898603 -0.08786768 3.3857796 -4.5325274 4.362699 4.9965105 0.13075581 2.4117262 4.2870326 1.1241004 -3.6751807 2.9244375 5.545317 1.226508 0.99846303 -1.541477 4.420887 3.0710516 -0.977172 0.8163381 0.28324395 2.8713028 7.112729 -5.4820395 -1.8895953 4.937575 -5.9564734 3.0482283 7.0660796 -1.2232124 -6.5312004 -0.0921881 -2.382131 2.7068248 5.1923656 3.3293157 3.7328768 -3.6553333 -1.9867074 0.3049499 -4.687825 -2.1433778 3.4914448 -2.6571636 7.629878 1.8856542 -2.6609845 -1.3641584 1.9049027 1.9375414 4.2068076 -1.5512588 0.8759828 -2.8327277 6.0847144 0.07056433 -3.1671104 -1.1973299 3.044389 -0.57709336 -3.5823274 -2.022453 4.6759944 1.3950922 -0.9151955 -0.4650148 -0.22184676 -0.43960577 5.5465603 1.607862 0.6762753 -2.465785 -3.1925688 1.0782943 1.2949115 1.1847681 -1.3507272 -1.2395369 -3.0858433 -5.602528 3.1320167 1.9096696 1.7770523 1.2987816 -0.90008616 0.58923835 3.9406302 3.4402208 -1.158265 3.0410857 0.7584252 0.074611396 1.3502928 1.3994567 -3.0070207 2.3319192 2.3859394 -1.6821344 -0.7170314 -4.8312664 -3.272506 1.0780424 -4.6238766 -1.745441 1.314357 -0.705225 -0.58239263 -1.9884642 0.53072214 5.2800217 -0.93778974 -0.669661 -2.418484 0.42612475 1.8873091 -0.78344977 0.36230445 0.03552589 0.35309562 -1.4194657 -0.21214092 0.2715903 2.3239002 -2.3219404 0.52497846 -0.70757955 -0.6926766 0.96445024 1.3275422 2.2560036 1.4791578 -0.056553207 -2.0373094 0.16271143 1.3133531 -5.7991467 -0.052179508 -2.0924685 -0.38108078 -2.0033813 -2.3740408 0.8557749 -0.32980165 -1.4068408 1.2353417 -0.5265191 0.89175755 0.732868 0.10741975 1.2519493 1.8248723 0.20250893 7.1827116 0.4147749 0.4262455 -1.4082456 0.0032473952 0.54956 -0.99808586 -7.051548 -4.3542094 2.006211 3.2599642 -3.6709406 3.604999 -0.8028581 2.5358212 -1.0438018 2.010471 -1.0581404 4.0477133 -1.7782824 1.2414367 -2.9157584 -0.5359154 1.3315035 1.369403 3.8234406	Tyramine phosphate is an aryl phosphate that is tyramine in which the phenolic hydrogen at position 4 has been replaced by a phospho group. It derives from a tyramine.
6857565	-1.6771992 6.375004 1.5071032 -0.43390155 -1.3515458 -18.775883 2.427427 -0.33607784 9.952292 2.622371 -2.4649262 -4.291683 -8.109683 4.3440228 2.973847 -1.3842554 4.0680485 -5.87932 -17.755264 9.187047 -5.1787267 -11.46015 -7.535488 -5.1799564 -6.4535627 2.6745622 1.6312671 3.9483068 0.63738376 -3.1747005 0.30141264 0.2690779 3.9927921 8.605431 13.29479 1.5347247 -3.378486 6.8752785 2.9793189 2.1612425 -9.932941 4.087842 -1.7274044 0.47986495 -2.6682203 0.4925843 -0.884659 4.298887 -2.6690578 15.840335 5.3789477 -1.5577302 6.7841587 1.456107 12.05632 2.298109 -3.9539874 7.192865 -2.4769728 -1.1256365 3.9980936 -6.164541 0.56074536 4.7635307 -6.981714 1.021356 3.6594596 5.0496826 -0.745116 -5.4470835 1.9419711 4.5321507 -8.084544 2.2183094 -0.10870008 -7.3410053 -13.853918 8.879487 0.30546993 3.791175 -6.792554 -8.080744 -3.959942 3.6729212 4.729728 -2.8767016 4.707568 3.081967 4.348434 -2.1291635 -0.9581121 -1.7236952 -2.2321222 4.2242613 -1.4820977 -4.1065955 6.2745237 2.0881882 -0.3902196 -4.242634 6.748227 -2.4145873 -10.915045 -0.34421217 8.326031 3.4015179 -2.5253322 0.51216906 0.22188902 2.1708853 -5.658066 4.1907516 3.5440185 -1.8501757 10.137046 -8.567411 -2.1659615 5.841851 8.55528 6.7884016 6.9275513 1.8531016 -8.408911 -5.1770535 4.5353 -14.0168085 13.1059675 6.987076 -11.717866 5.652507 -0.33451474 3.246194 -8.943328 11.625808 18.414833 3.9194956 4.4090133 -1.9371246 13.282329 10.302515 -5.7015905 -0.91062427 3.515419 3.2011223 17.17918 -6.831284 -7.077448 11.171321 -8.806491 2.0797284 7.4623003 1.8135375 -6.098532 1.634626 0.7379171 5.207632 15.726709 5.4928074 13.930892 -4.457078 -15.668629 1.4763755 -5.422145 -0.056186408 3.2010384 -3.4553478 24.587097 6.516927 -9.135192 -1.9129726 6.2965727 8.458967 6.843474 -0.70338666 -2.1504033 1.4460344 10.10298 9.711846 -3.403532 0.16675624 -7.4377985 0.7071562 -10.893175 -0.435406 1.3141112 -2.6518178 1.8381543 -7.034849 2.2253032 -1.213441 7.3103147 4.1768527 3.6943285 5.3272214 -0.070423424 5.341351 3.7031503 1.6926298 1.2446676 0.12445603 -0.5333874 -0.31097 4.3795238 11.425945 2.9866645 0.17092344 -0.016171917 1.6700966 1.1939063 6.9946685 1.9001341 -0.93066853 -6.060545 -2.315114 -0.9782806 6.163188 -2.701304 -1.2034204 4.1112747 -4.744771 -2.4416063 -2.5359416 -2.164491 7.6663857 -3.2208028 -8.5037985 -7.0061736 3.0165694 3.3004935 2.4649696 1.1345433 3.7117844 1.5528497 2.2091258 -2.106059 1.8564022 8.250335 -0.5296784 -9.86686 -4.6156096 -4.1643715 -2.1704526 -3.2955012 0.9587145 5.3498964 0.06041553 2.0686567 -4.69477 -2.9364774 -3.4707572 4.3616157 2.4128888 -6.825224 5.6786036 5.643966 7.92815 1.4945972 -11.882657 -3.776969 3.9139266 -6.3141413 -4.3315916 1.8203988 0.89938855 -0.23567781 -2.660055 6.5875206 2.9720619 7.381588 -0.7570001 0.05679804 1.283084 1.9187719 2.2960813 11.469469 10.829467 -1.6636739 -5.1630588 3.5606034 4.7300987 -0.14909886 -2.6992004 3.3792973 -0.7603638 6.8506966 -7.144595 -4.7353487 -3.338062 9.3860855 3.1606019 4.780394 -6.856544 13.212446 -1.8397117 1.0577018 -12.177734 -1.1938673 -5.315399 7.740143 2.7193453	Alpha-D-GalpA-(1->4)-alpha-D-GalpA is a alpha-D-GalpA-(1->4)-D-GalpA in which the anomeric hydroxy group has alpha- configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of an alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-).
146575	-1.4155893 5.2062454 -2.6616607 -2.894045 0.09918077 -4.477796 -5.944777 3.7618682 -1.2786247 2.9790742 5.772448 -6.568844 0.39477324 7.4243426 3.2617037 -3.4229944 1.856082 0.15493762 -8.514313 3.5553622 -4.5746117 -1.177723 -2.5320761 -3.7044451 -2.7188938 -1.8166199 -0.5176592 5.6727295 -0.6095055 -5.5259123 0.30173323 -0.5918437 2.6038437 3.7581487 2.2373285 2.1513486 2.6916347 1.6506952 2.6668875 -1.6861178 -0.3698485 4.159444 0.29182932 -3.112631 -3.4379423 -1.3230265 6.4404883 -2.2071486 1.0654474 1.9217758 5.6659956 -1.6109681 2.5222735 3.650403 -0.6401497 -1.5648196 -1.4069179 -4.0152187 -5.0256176 -2.0030801 0.1170183 0.19372861 0.9315921 1.9246516 -3.8138382 1.5798342 -0.49138388 0.80035806 -0.9532068 2.337015 -0.8036789 0.95597136 -4.18645 -0.27634025 -2.2463057 0.71052384 -5.110436 5.002277 4.648907 5.430177 -0.16052724 -3.2541907 1.1108333 2.7132313 -2.053656 -0.19800764 1.3701998 -1.6758827 5.6499076 -3.6688304 -2.8712726 -5.2061725 0.93109775 0.4554641 0.1254083 1.7583336 0.8490503 -0.6488528 -3.4753566 -0.11920588 -1.7787849 -2.9394157 -4.3132834 -1.0405724 2.3212082 0.0499587 1.541493 -3.0471327 -0.69472474 4.002983 -1.996574 -2.5726895 -4.799431 -3.5664375 6.5868974 -3.1386104 3.3296885 3.3551824 3.5313056 4.729854 1.2801553 -1.7153738 -5.3288007 -0.13464004 5.9169707 -4.62635 7.8584404 5.0075207 0.22848548 3.2334619 3.867475 0.9988674 -8.666346 3.2062628 7.492893 2.2791781 -0.8273763 -3.9894485 4.056873 6.431212 -1.154364 -0.738488 -0.4819959 4.914731 7.5971117 -5.347676 -2.9720576 3.99315 -6.485824 0.2832773 7.0167627 -2.7087774 -10.905187 1.6524096 -1.741653 -1.8680086 2.9357715 2.0270648 2.5650382 -7.005849 -1.3869548 -0.8379355 -6.7512245 -2.8680387 3.1875196 -5.9353743 9.770612 4.55101 -3.6398413 -1.4633731 0.0016770512 -1.5522486 7.027419 0.27381825 3.1653085 -3.2756152 2.692799 0.6997721 -2.4736204 0.14963673 5.1537676 -1.1755401 -1.754071 -1.2643284 4.2988157 -0.7549866 -5.7466197 4.044969 -2.50569 -0.5502064 9.17183 -1.492185 -0.7907174 -2.591911 -1.9915726 -1.8826351 0.7553237 -1.6768489 0.1425837 -0.46747354 3.318583 -5.840057 1.1062969 3.3650918 -0.3654197 2.8863044 1.4315813 -2.2214844 6.90202 3.0055442 -0.7467593 5.7592406 2.8370316 5.238966 4.051539 4.560355 -1.3874996 3.431583 -2.160231 -0.19243473 2.9315782 -10.693 -5.543387 -3.1083205 -6.1370373 1.2288061 5.1128836 -3.6766288 1.7798923 -2.3136115 0.24027865 6.953527 0.6273634 -2.8577704 -1.0279882 1.6409194 -0.8337937 0.49239743 1.233861 -0.34436888 1.686364 -6.164818 -4.0053334 -0.22620733 -0.2714576 -1.4821336 3.77015 0.9465866 -4.119818 0.39535093 3.131255 3.7384994 5.7667127 -0.59689796 -3.859133 1.4061033 1.965737 -3.7107658 0.17705809 -5.900097 -0.8086714 -2.0884862 -6.5441947 4.4491787 -5.0742807 0.66752654 -3.834741 0.99922013 1.4946797 3.114479 1.8145733 -1.4525889 2.2756248 6.749984 9.362676 -4.966937 3.3572938 2.6899912 -1.1035484 -1.0991464 -4.5250974 -4.265729 -2.5063019 5.1216803 2.5263913 -2.5777721 2.6331403 -1.1702747 1.4280431 -1.9729714 3.187571 0.73183584 5.6722436 -4.5149903 1.4408629 -4.033611 0.1711554 2.2553499 -0.14257051 1.4744976	2-(acetoxyamino)-3-methylimidazo[4,5-f]quinoline is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an acetoxyamino group at position 2. The active metabolite of the dietary carcinogen 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine (IQ). It has a role as a rat metabolite, a human xenobiotic metabolite and a carcinogenic agent. It is an imidazoquinoline and a N-acetoxyarylamine.
101689468	2.8148444 7.8243213 0.77643996 -4.16445 -1.4856902 -6.7055955 -5.0000153 2.5075634 -6.3213058 5.350668 8.163939 -6.78034 1.849774 2.0893984 1.0823214 -3.8299615 3.6747885 3.9929433 -13.195765 3.1914518 -2.3965883 -4.351541 -1.7208374 -8.939708 -5.2284665 6.0622387 2.0194619 10.431454 -4.3024044 -6.6185703 0.68962294 -5.1314826 -2.1685238 6.0490713 11.954015 6.0057306 -1.8743488 9.209965 -1.1290344 4.7671356 -1.0545326 -5.5487766 -0.45823336 -1.0638131 -8.710495 1.655682 -0.81583464 2.58575 -2.40225 6.3356285 7.045541 3.9962552 6.690867 5.844677 3.3172147 -4.1035743 -0.4764692 1.4325432 0.42400745 -3.9603508 1.0218256 -9.760685 0.17818716 11.42784 2.049779 -0.1204921 3.0598657 0.660112 4.250428 -8.222346 3.4374397 0.22906063 -4.8781805 2.0384657 -0.4167682 1.4601014 -4.375946 8.002249 2.5764728 2.4267755 -5.090979 -1.2527156 1.9927926 8.968244 2.6316414 -1.7433653 0.46221083 0.4113263 9.800716 -7.4153275 1.6684766 2.957594 6.3789067 -1.7232885 -1.2107196 -0.17222616 0.3311745 0.29813707 1.4989524 2.629775 4.575202 0.42972565 -6.572513 -1.9114578 -4.4907026 5.4756722 -1.1645763 1.8437917 3.4302647 7.006874 -4.570414 1.6282215 -9.020899 -4.4905734 1.127581 0.14047974 -6.1648026 6.2666006 6.635343 9.02607 11.119622 2.0364108 -0.7029093 0.11801319 7.419526 -16.807264 9.385162 11.835255 -5.2058573 8.150068 8.769456 -5.270084 -5.657565 4.071566 9.765966 -3.710277 3.5647473 1.3693128 12.368684 4.440368 -3.235726 -0.0452801 2.3620362 5.8517885 9.726016 -13.6266985 -4.659225 9.951234 -7.521059 -0.2744786 -0.002973348 -1.1335942 -10.001713 2.7419188 -2.0366843 2.1154838 3.666323 9.408404 13.760339 -3.6007476 -11.526149 4.3817697 -2.6447756 -5.1887245 7.757055 0.36110052 6.636943 8.617678 -3.8892107 4.935055 0.87604856 7.7346106 0.6131848 1.8262482 -2.3960261 2.187296 12.316664 5.4444466 -6.3465443 -5.8723392 -0.636907 1.7660656 -6.4395905 0.84795356 7.0778637 2.6612277 -2.8245332 -2.503676 4.959133 6.35818 2.9402 9.845366 0.4325232 -0.93554664 2.2519813 5.478117 5.457778 4.266681 5.563291 1.8568665 -1.4198086 1.486664 2.4480498 2.6378508 3.551483 -4.7492065 0.53305274 -4.1728325 1.99707 -1.1520827 -1.354032 1.3443885 4.7960596 -8.753165 3.0639286 -1.6523229 -0.86491346 -5.937456 6.085044 -4.4098344 -3.097687 6.8756256 -4.973055 5.7211437 -14.975401 2.6987536 -8.0541725 0.15732242 -4.490054 5.942339 3.1641371 1.3394804 -0.7082341 -4.3537254 2.677246 -0.6062317 10.279319 -1.8075424 -8.483382 -6.4143496 -2.7705424 -1.8930246 0.77829623 -1.7660578 2.4891195 3.2220488 -0.6882316 -1.4892795 -4.7272654 8.136123 8.728273 1.7829667 -2.5801544 3.377187 4.192627 -2.744712 8.722884 -4.383531 -8.75838 -4.8619266 2.8231823 -5.3387303 -2.776485 -3.1366756 2.2472315 1.2637929 6.465634 -4.0406814 8.259584 -2.6740777 -4.161802 -1.6180186 0.1817103 1.4095483 1.2707857 12.411467 -1.0894022 -0.39740068 6.274808 -3.2074645 -5.796189 4.328697 -1.0296001 1.6534387 7.701041 4.348603 -1.4401013 -3.6624079 8.575591 6.20094 5.4984303 0.097223684 7.612135 -2.1083612 3.1831255 -4.891359 2.1555636 -0.1054532 2.003945 3.567582	(13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid in which the three chiral centres at positions 13, 14 and 15 all have S-configuration. It has a role as a human metabolite. It is a conjugate acid of a (13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate.
817368	-1.0011008 4.533577 -0.49410078 -3.3623228 0.5256043 -4.407381 -5.166732 3.629155 -2.0890315 2.7137723 3.2283916 -3.8325217 0.20012891 5.971977 4.185948 -2.084993 0.55233616 0.018103572 -5.979463 3.2943335 -4.467479 -0.64549154 -2.472497 -3.4817693 -0.39466482 -0.24127297 -2.151639 3.2897458 0.081357986 -2.9776855 -0.25937933 0.8261514 2.0165195 0.6824024 0.3697812 1.9516224 2.686047 1.6217643 1.5180058 -1.2374882 -2.636344 0.7307799 0.13500828 -2.4932332 -1.1711438 -1.5059248 5.389777 -2.9678648 -0.7646757 2.250283 4.867918 0.12672758 2.1764019 3.0368187 -0.8586184 -0.39732018 -1.1104262 -3.492347 -3.7330482 -0.33490658 -0.55205417 -0.47642335 -0.4167782 0.37977344 -1.121808 1.8214564 -1.3845189 -0.35187095 -1.9716308 3.485374 -0.44623142 1.0605569 -2.883716 -0.7674662 -2.0608554 -0.0042367876 -2.535605 3.898464 3.428387 4.010411 1.436527 -1.2309276 2.411464 0.31274772 -1.4594563 -0.020533249 2.3457174 -2.5451257 4.121665 -2.0108695 -1.8433422 -6.3094163 0.091975935 -0.5943413 0.6633759 0.9972809 -0.1717633 0.2132818 -4.057434 0.52291286 -1.2896203 -2.6609156 -2.8616958 -1.75594 2.3322308 -0.61623716 0.76358706 -1.8117807 1.3008391 1.1367521 -1.821484 -2.068742 -3.3046079 -2.4888425 4.127075 -2.3297048 3.1164644 1.4131964 2.02463 3.983847 2.1608846 -1.8070081 -4.9070306 0.16599047 6.3376827 -3.2799745 4.1060295 2.7562058 0.12147923 -0.08152315 3.9147537 0.3807177 -5.6768856 1.4578059 5.4912844 2.871071 -2.1607132 -5.3828444 1.6238064 3.3578076 -1.0622134 -0.04557071 -0.4910283 3.7750993 6.306725 -5.116621 -1.0220193 1.3724341 -5.5176816 1.2903776 6.879554 -4.2777033 -8.978508 1.4786904 -2.1253808 -0.77684736 2.4690404 0.5917386 0.3572317 -5.6279593 1.1306057 -0.4192383 -3.75966 -1.2112014 3.3605142 -2.6219149 7.1482277 1.573199 0.41090593 -1.2323978 -0.656988 -3.0935662 5.3844643 -2.336164 3.137249 -2.684199 1.9335945 -2.172429 -2.6610625 0.37391773 4.7143555 -0.24064189 -1.8118664 -1.7840676 3.6804302 -0.15918195 -4.966503 3.3301952 -2.1273634 -1.0818324 6.6247983 -1.8123127 -1.7963778 -2.511579 -3.8389027 -2.872031 -0.015469253 -1.0995169 -0.5659635 -1.28035 2.4421706 -6.804051 2.029643 2.0855615 -0.13459948 1.4014502 -0.3991774 -1.9536703 4.852798 2.4473202 -0.14899391 6.4421077 2.9902003 4.8813405 3.9013994 2.3662388 -1.3397675 3.5956893 -0.6887662 -1.4732338 2.6057382 -8.442323 -4.012936 -1.938491 -5.0392003 0.2937619 5.752731 -3.0552416 2.1905904 -3.3525753 -0.26832926 6.437921 2.3261375 -2.4873207 -0.7135079 0.1981853 -1.7906302 0.17120408 1.4860348 -0.25143665 0.42567047 -4.6544733 -3.6843114 0.09606117 0.5343072 -1.2324812 2.8406808 -0.9484538 -3.5574946 -0.043751597 1.1691505 4.2865047 4.998436 -0.9087567 -2.9514983 0.7195379 2.4682376 -3.9370642 1.2636757 -5.07175 -2.6703699 -1.5942042 -3.249532 3.146636 -4.4998264 -1.0361222 -1.9993229 0.82974344 0.46076983 3.2091851 1.5102615 0.18334064 1.8650883 5.2247367 7.9704423 -4.1670756 2.5461445 2.9781117 -0.40482315 -0.498691 -3.1946287 -4.406973 -2.450553 4.133185 2.3168802 -2.5782416 2.9062994 -0.75610685 2.1634052 -1.7669421 1.7156203 0.941484 2.6819012 -2.8411531 1.8919781 -2.154451 1.1356957 1.6614314 0.096161455 2.2521427	4-iodo-6-phenylpyrimidine is a member of the class of pyrimidines carrying iodo and phenyl substituents at positions 4 and 6 respectively. It has a role as a macrophage migration inhibitory factor inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyrimidines, a biaryl and an organoiodine compound.
5991	3.9942753 4.9900455 -1.5002097 -1.3962418 -2.4332092 -5.0262938 -7.840084 -1.6746063 -0.4775452 6.603515 6.8896055 -5.274871 0.7994255 9.707677 2.9630466 1.0481366 8.189084 0.601394 -8.502909 5.3327713 -3.478391 -4.2909794 -6.463553 -3.1530595 -4.215766 2.4405763 -1.320616 12.609447 -1.7184924 -4.773366 0.96476036 0.5773659 0.010790184 5.093084 6.6427293 -1.4617333 -0.7438735 5.4169006 -3.3329031 -1.5200049 -5.9840884 1.3068467 9.282335 -2.2517817 0.4546702 -4.001862 3.9815598 -3.31661 -3.3557234 3.2464802 5.1819625 -3.5225596 3.0406573 -0.28498128 -0.7880503 5.966557 -2.400559 4.1483636 -1.6711419 0.05440282 1.064154 -4.5817857 -3.9192023 9.062145 -0.6350056 -2.2845237 0.9385009 1.4797364 0.87284255 -0.9308394 -2.322163 3.1626496 -1.5716456 -0.058048815 2.7784119 -4.173281 -2.770099 8.835636 5.2809124 5.7657957 0.012981914 -1.6369103 -0.8675711 7.288774 -0.09939423 -6.9023805 3.8563619 -3.9625885 11.923464 -4.430588 3.924828 -4.9145713 -4.3953176 0.9956183 -2.148128 4.0621243 -2.052034 0.3118299 -5.227924 0.17969579 1.4189509 -7.3928323 -7.641862 0.53560245 5.6464195 3.8250864 -4.9155254 -7.2880754 -4.3764844 6.564181 -5.7609124 0.24396412 3.84601 -2.3315694 8.560877 -4.7568827 0.15137611 -0.54544556 3.2530315 6.8374767 1.563366 1.8674287 -3.8833802 -1.6760571 8.590099 -8.755542 6.9093947 5.108427 -2.2558155 6.087789 1.6338948 0.085709184 -7.9680915 -0.68254596 7.4893217 3.622959 3.8399072 1.3630081 5.126131 4.651121 -4.761471 0.76563346 3.1133547 3.0456877 1.2462982 -4.5211835 -5.521027 3.0588543 -4.579162 1.3197502 -0.8562124 -3.3248096 -5.7217298 1.8825665 2.6485667 0.22391286 3.1351023 2.7451787 2.3006408 -3.0992823 -3.0748467 1.0808251 -4.8896656 -2.9375114 -6.408351 -2.4552972 7.8027363 1.7368616 -2.21388 -3.5665078 -2.6512854 1.6378233 2.6759079 -1.8170751 -0.90968204 -2.7766263 0.72876674 3.532204 -4.2579513 3.1812947 -0.45330057 4.026918 -7.1299243 -1.6062956 5.789691 0.0019042641 -3.4114704 0.31133318 0.16035023 2.851793 7.738315 2.7445948 2.3154266 -4.3622656 -0.5857202 0.8762328 6.401148 -0.5331188 2.6658869 1.3868588 4.8690314 -1.7699672 4.386945 3.64678 5.3352017 3.2718236 1.4880711 -0.95223254 2.4270763 4.105079 -0.6187873 1.8439293 -2.5147495 -4.837717 4.660987 2.4053488 0.34952027 -1.3805943 -0.38916203 1.2614524 5.083273 -7.1619577 -3.718436 -2.0386484 -1.4828033 -4.730629 -0.21496487 -1.6968539 -0.331801 2.9213963 0.3295086 2.4111362 4.7018495 -1.024405 0.22037917 3.3504634 0.06799823 2.352627 -1.5501091 -6.3866663 -2.8148558 -4.404951 -4.0766177 2.0552616 -5.4800673 -2.613245 1.0289984 3.3387377 -2.5847187 -2.7388349 1.7825601 3.3859127 0.8107611 3.581057 -1.1389341 4.081744 4.4419103 -4.165526 0.90098536 -1.139873 -4.4982457 1.0434107 -4.736855 -0.48769864 -6.9955897 -5.40471 0.5812086 -2.0707927 3.4759455 0.30772582 -0.7274104 -2.692909 -3.858611 10.557182 9.25782 -3.5782452 -0.51561093 3.2247505 -2.8250651 -5.6751666 -9.489059 -7.6966267 -3.02236 2.9479861 1.4235389 -5.797753 -6.745001 -1.757056 8.3439 4.0775247 1.4333524 0.04317054 11.074718 0.10043995 -1.1143019 -7.8171363 1.9483907 -2.9376833 2.9197702 5.177767	17alpha-ethynylestradiol is a 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration. It has a role as a xenoestrogen. It is a 17-hydroxy steroid, a terminal acetylenic compound and a 3-hydroxy steroid. It derives from a 17beta-estradiol and an estradiol.
5971	0.7319384 1.4159476 -1.1336906 -0.020185381 -1.1938901 1.7971251 -2.2306762 0.9516363 -2.3119378 3.9623122 2.524873 -1.6135185 2.6797771 0.7708592 0.22540718 -0.6921937 3.02858 -0.56022763 -3.1198745 1.9722451 -0.58048284 1.6818604 -2.297506 -1.8771471 -1.6896844 -0.7771126 -0.22061913 1.4479856 -2.07373 -2.5936673 -1.0855103 0.4325811 -1.3812075 2.0513089 1.9157001 -0.80185616 -0.4374091 2.8445024 0.6720554 -0.52226454 -0.5056426 -1.5261006 -0.45246673 1.1710997 -1.2385031 -1.2234709 0.68776256 -1.5924288 -2.6772542 0.08922439 2.3756104 -0.68739355 1.177309 1.7018328 0.49715412 0.29863587 -1.2318501 0.8851429 -0.21613023 -0.023893602 0.51362956 -0.7412991 -0.36443764 3.9100657 0.7422446 0.87124443 -0.351399 -1.4254463 1.2783449 -0.026669115 1.025779 0.19973151 -1.7322295 1.0876869 -0.8715653 0.308892 -2.2253754 0.43492982 2.008413 2.8292866 -0.37617102 -0.4050963 -0.55569005 4.0961776 -1.1990627 -0.48379418 0.24157842 0.16736956 2.0079994 -0.5958305 -0.5174455 1.5422761 -0.65220714 0.8209634 -0.22693115 -0.9535378 1.007803 -2.8611794 0.8873792 1.1524955 0.9300542 1.2718085 -1.0169756 0.5591085 -1.3467249 1.1912754 2.0138285 -1.5301057 -0.24016567 2.443405 -1.7239776 0.47023886 -2.2585115 -0.8119422 -1.8690071 0.32285875 -1.4275 -0.5896713 0.20337933 1.5573176 1.02601 -0.9744703 -0.066244245 -1.0889592 1.6592208 -1.5100856 1.0731142 0.4259958 0.7118304 1.7162306 1.2050842 -3.78199 -1.161774 0.9346526 0.0065064803 -2.742137 0.3867292 -1.0263389 1.5791874 0.50786173 -1.4052724 0.6011639 2.460341 0.36573118 2.1277988 -0.24023375 -1.9546314 2.3375654 -3.0423045 0.9002707 -0.2999429 -0.5976509 -0.77655953 0.7899653 1.3937783 -0.32516006 -1.5262125 3.001912 2.3283765 0.13128728 -0.7067565 0.34634823 -1.2796597 0.84465843 1.2972289 -0.23475686 1.1414535 1.5793693 0.06520239 0.15672827 -0.48139128 0.076840505 -0.44855818 -1.5363467 0.8383257 -0.15763527 3.3947449 -0.70398414 -1.2194945 -0.29383966 0.9680566 0.84715927 1.3858244 -0.29183668 2.624942 0.58557713 -2.9515162 -0.68628806 0.7085238 0.0867514 3.9398868 1.6373518 -0.84630895 -0.4932915 -0.9837724 1.443233 1.5184621 0.626525 2.7863035 -0.07322044 -0.39402938 -1.6031488 2.0314975 0.35190007 0.06696204 -1.6480049 -0.2884615 -1.7705436 0.7794174 0.43627453 -1.8630097 3.2848299 1.8641752 -0.8326608 2.0540435 0.47233132 -0.4492661 0.59022796 1.3654732 0.060203783 0.20080501 0.16515169 0.31555936 0.6255047 -3.9227476 1.9485402 0.11292438 -1.7661046 -0.41632324 0.17167817 0.003956686 0.6852962 0.9030791 -1.2352216 0.12794282 1.0788634 0.27511114 -0.3012669 -0.57326317 -1.0236809 2.1629162 -2.4583888 1.9430976 -1.5987185 -1.495297 -0.021906078 1.719167 -1.5857403 -0.73758924 2.5391214 -0.12488088 1.0486146 2.3825698 0.20818219 1.2157909 0.33757818 1.68762 -3.1223366 -0.85552967 -1.2612897 0.8579386 -0.06452639 -2.4584496 -2.8261588 -1.4272206 -0.29533136 1.5422205 0.8161722 1.6830527 0.5006962 -2.1052012 -0.6013764 0.94412416 2.7229712 0.9544135 -1.9520059 1.6415764 3.6140223 1.6653023 -2.0069246 -2.759553 -3.0091949 -3.7065814 -0.11306839 2.050509 -0.5884496 -0.031419933 -1.1576602 0.63054097 1.3416469 0.69628686 0.1269047 2.4327335 0.7399267 1.6110761 0.15480694 0.45057854 1.5350962 0.79545677 0.6563702	Allyl isothiocyanate is an isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152℃, it is responsible for the pungent taste of mustard, horseradish, and wasabi. It has a role as a lachrymator, a metabolite, an antimicrobial agent, an apoptosis inducer and an antineoplastic agent.
7284	0.034277022 1.1961467 -0.7501184 -1.0285685 -1.5962697 -1.5938094 -1.4758537 0.088126294 -2.5307872 1.3325825 2.5205574 -2.7707262 0.92594045 1.5807827 -0.29778966 -1.1505238 0.3652478 -0.4529866 -3.3148906 0.67399186 -1.9284234 -1.056811 -0.24432364 -1.1802313 -2.0520651 -0.49677935 0.5681361 3.175665 -1.0089496 -1.247387 0.2369372 -1.742579 -1.6710771 1.6492077 3.334425 2.1121087 -0.17886522 0.5916153 -0.13989872 1.1509119 0.26613396 -1.1985304 -0.63988537 -0.71378493 -1.6519306 -0.1192808 0.7721571 -0.24259138 -0.017249286 1.8687975 2.0130365 0.4783131 0.8328217 0.8191297 0.06255009 -0.0006699264 -0.30714595 -0.23055874 -0.8358949 -0.8898132 -0.48204875 -2.0041733 0.8414768 2.965867 -0.4651511 1.2756555 1.7827528 1.1578584 0.8428777 -1.3436261 0.056728452 1.2888949 -1.6963832 -0.4376228 -0.48241055 -0.014804348 -1.3913946 1.789219 0.5744011 1.9088913 -1.3923129 0.5117049 -0.10194637 2.1995742 0.49670357 -1.4991491 -0.11868236 -0.8867103 3.003791 -0.66337246 -0.00901404 0.3844946 0.07507201 -0.0052591003 -0.43997252 1.5194505 -0.066565804 0.98287815 -0.49862134 0.024430126 0.6340832 -0.48683465 -1.0491428 -0.5979568 -0.73381656 0.25276667 -0.8895968 0.55048025 -0.23210709 0.4059434 -1.8554575 -1.6402788 -2.497062 -0.67135066 -0.19682482 0.319337 -0.28714144 2.2535071 0.8314309 1.8565251 1.4401752 0.47077543 -0.096196115 0.1579898 0.7039448 -2.6323855 2.5429573 2.142928 -0.28630885 -0.24968852 3.0559816 -0.5062894 -1.7733591 1.0481532 0.37770212 -0.79127395 0.3327355 0.036445554 2.3881435 0.38137478 -0.63019395 -0.18045187 -1.1109858 1.1803844 1.309325 -2.8216417 -0.42577282 0.81795484 -0.6868546 -0.69509554 -0.89871 -0.78866494 -2.9083023 0.96755093 1.0996679 -1.1877058 0.14111656 0.942606 1.5598215 -0.70180565 -1.5311446 1.6591239 0.21251845 -1.7509035 1.0141928 -0.029129595 1.1126338 1.6337103 -1.1646174 -0.34189007 -0.46113133 3.3096507 -0.5360362 0.7036323 -1.547948 -0.45066562 1.9389586 1.4181445 -1.6376655 -3.3582735 0.6186049 0.47907424 -1.4156237 0.18699847 1.3726239 0.07075787 -1.4755931 0.44057208 0.9697455 1.3260506 0.6841562 2.4703689 0.5074487 -0.7627345 0.9332235 -0.36233908 1.392365 0.47043645 0.63357866 0.6772675 0.100030124 -0.14702001 0.70832306 1.2735438 0.17403045 0.4666764 0.5289459 0.01838845 1.6397692 0.37801716 -0.2345508 -0.3011192 0.8061758 -0.914649 -0.02923701 -0.31187624 0.5724703 -0.73090506 0.18145809 -0.55469644 -1.1581299 0.6115597 -1.1271671 0.8668566 -1.9436287 1.2820064 -1.0397166 0.32614818 -1.4380839 1.555704 0.1788879 0.6130254 0.068130895 -0.94060475 2.126131 -0.30842495 0.5673286 -1.210829 -0.6865379 -1.0913191 -1.8905694 0.75116146 1.8703421 -0.49977446 0.466895 0.8046348 -0.8360119 -0.16872403 -1.5390384 0.6282231 0.55322057 0.10272025 0.3656171 0.6232512 0.13755436 -1.31435 0.7072379 0.50175315 -0.110533684 0.7245114 0.6627171 -0.32939184 -1.0237274 -1.0695395 0.28992933 1.2573678 1.4988843 0.19202329 1.5507667 0.34529823 0.284267 -2.1620262 -0.8225844 -0.225843 0.5520194 0.24252109 1.0473772 1.2883277 1.7265652 -0.7220488 -2.6156046 1.1508588 -0.746928 2.3194952 2.0993354 0.83558375 -0.39591366 -0.21300179 1.1350363 1.3901708 1.4705763 0.8890873 1.121832 -1.7602159 -0.90067333 -1.1619861 -1.0333042 0.346423 -0.43309873 0.36550775	2-methylbutanal is a methylbutanal in which the methyl substituent is at position 2. It has a role as a volatile oil component, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-methyl-branched fatty aldehyde and a methylbutanal.
12446	3.6137233 6.330726 -2.6172633 -2.751186 -3.3414347 -1.292905 -4.8976593 0.56094885 1.185049 0.6356501 4.129125 -3.36786 3.4959254 5.2555933 -1.1414471 -2.0832343 4.387913 1.5749466 -7.8053885 2.616216 -0.23083395 -1.9145424 0.4083436 -3.087551 -3.3714771 -3.218603 -1.0779291 5.016075 -4.250246 -5.421916 0.74928916 -2.10351 -1.089392 5.728248 4.1324496 2.5656357 -1.0747896 4.895668 0.7834592 1.2917267 -0.59033424 3.7926064 -0.28961316 -7.284442 -1.8240286 -3.4231164 -0.32524118 1.2563956 1.4088057 3.1826477 5.6702466 -2.3769028 0.8807376 4.5483894 2.6646667 -2.4204795 0.17925948 -3.6981018 -2.230886 1.0079209 -0.70483935 -2.6467793 -1.2243637 6.5813465 0.035835624 1.8004068 1.456943 3.269569 2.900392 0.74873656 -0.1701781 1.4329752 -6.020979 -1.0882001 -0.86224985 -1.5948029 -6.694863 6.267278 5.2409816 7.416236 -1.57198 -2.3568454 0.44585156 5.5436497 0.39617825 -1.2472459 0.8516769 1.384545 8.362381 -4.3413415 -3.247894 3.0803118 0.72286475 2.9198802 -1.4560302 3.0411825 3.7412276 0.9783401 2.677953 0.2309187 0.4168167 -5.050626 -3.688798 -0.8295796 -1.2989107 0.37699473 3.0691266 -7.584391 -2.0618942 4.796463 -0.4194653 -1.3339996 -5.6271486 -0.8310783 2.7796142 0.5488596 0.8209412 0.6366202 1.3068202 1.8804214 2.8614178 -1.5320749 -4.125435 -3.2593408 4.3610597 -8.289451 8.918182 1.2589467 4.332303 5.9483843 5.5408583 -2.3976722 -7.087207 5.6536393 6.0848475 2.6603723 1.043546 2.832333 6.5550942 7.8638697 -2.4396741 -1.1193529 -6.0296097 -1.0295614 5.7173944 -6.5462356 -2.978049 5.997407 -3.4039195 2.3919792 0.25685734 2.1337283 -9.040135 1.6851615 -0.30679613 -0.97595465 4.667784 5.333945 5.7507973 -4.4771776 -5.969233 0.8366568 -5.632004 -1.9468333 2.4369535 -2.0433178 7.730809 6.9812694 -7.307059 0.9041456 2.9135733 5.9400806 1.7393644 2.5082111 -1.1549919 -2.4677796 5.8181963 6.811974 -0.8673781 -0.8657802 1.2819135 -0.17408472 -4.026472 -1.3404691 1.2179551 -3.3504755 -5.956121 4.9810996 0.6522161 1.9824454 3.4545274 5.6356564 0.63123083 -1.5833154 -0.32060418 -2.6995106 3.147648 -0.71767986 0.6066236 1.5845461 -4.259645 -2.7971652 -0.00074881315 5.607025 -1.6036022 1.6558144 2.3882022 -0.20218256 2.8095908 4.557518 -1.2834966 1.1971012 3.495997 -1.8977559 2.4829044 1.7063589 -1.6067444 -0.5617548 3.7142644 1.4741398 0.2295298 -1.977101 -4.44538 1.4847888 -9.315388 -1.148867 1.7056626 -1.4943492 0.5976382 -2.894581 4.111747 5.727006 0.13640544 -5.836371 0.2774418 3.0327618 4.861693 -0.34230325 -0.4175467 -0.3397683 1.7425305 0.2583947 0.2015461 0.8664541 -1.7299011 -4.068796 4.373927 1.8706346 -1.00245 0.42195532 3.5735378 1.3282847 -0.49434334 -3.7717814 0.0749142 0.8119142 1.3858485 -2.9717088 1.0299209 -3.5311592 0.9473352 -0.5298011 -5.5728874 -2.8545275 -1.856771 0.658468 -1.3555881 -0.7210443 1.6369846 0.8197901 0.89213187 -2.6386483 4.260776 3.8265767 2.031098 -2.819804 0.5116176 0.15786219 1.4729615 -1.2771566 -5.2155147 -3.6343446 -3.182855 3.8120482 3.449286 -0.21728233 2.26278 -2.688618 1.9280295 -0.77753603 2.3094463 1.7945244 6.6004977 -2.395677 2.2780714 -5.0454955 1.4295576 -0.46219468 -2.4965672 5.02651	3,5-diethoxycarbonyl-1,4-dihydrocollidine is a dihydropyridine that is 2,4,6-trimethyl-1,4-dihydropyridine substituted by ethoxycarbonyl groups at positions 3 and 5. It has a role as a hepatic steatosis inducing agent. It is a dihydropyridine and an ethyl ester.
5461007	3.7021685 4.490062 -1.2886846 -0.5202626 -4.5068955 -1.4426229 -5.258296 -0.3306419 -5.5034785 5.6266522 6.237074 -1.6347554 6.8368316 0.45190924 1.2616941 -5.2754717 5.0665455 3.0347142 -10.664703 4.3266006 1.6591878 -0.037475526 -2.4877932 -4.7677903 -5.347117 1.173121 1.5458218 7.0646586 -3.3188682 -7.9975953 -2.4956043 -1.1337895 -1.6011974 5.178713 9.341032 1.8748977 0.39527115 3.0198698 4.1017485 -0.4317833 -0.0776488 -2.6512895 1.1585104 -0.6401825 -4.570934 1.6011579 1.1182717 -1.0658779 -4.0306745 -2.380989 5.6499453 2.8952765 2.0372462 4.414325 -1.8572409 -0.8412456 -1.9508995 -0.4921022 1.9863584 -3.4208496 -0.77592313 -3.0966775 -1.8716295 7.320249 -0.06433204 3.1388013 2.5016634 -1.28369 3.0173066 -4.461341 4.84873 2.7035391 -3.2908955 -0.41345283 -3.9055617 1.7326772 -4.2340727 4.126853 1.2762574 5.4932313 -1.070777 1.1114026 0.51587486 11.237085 -1.3206677 -2.7314215 -2.1741548 -1.8704538 5.964611 -2.1085525 1.5557861 -2.0296447 2.1923027 -0.42476308 -1.3133177 1.3264061 -0.07982039 -3.2669983 -1.8214458 2.1240284 3.9160368 0.5600605 -2.1017196 -1.3687425 -3.3427534 3.6861646 0.1131769 -0.032035112 -0.9229337 3.952734 -1.4729614 0.15593536 -4.8900747 -5.2478657 -1.6616946 2.1945276 -4.2484913 4.7932262 2.5148168 5.1543417 4.166158 -3.2039511 4.0338764 0.80341864 3.8984234 -7.5437155 4.7167163 5.3376393 -0.8782959 3.695169 3.970354 -5.3568363 -2.3585842 0.54257816 3.0618706 -3.528082 1.0545026 -1.2087827 5.747521 1.4386337 0.5240576 2.6045527 5.898283 1.527033 4.340666 -6.213646 -6.543258 5.1045017 -2.3547444 -2.1648884 -1.6359239 -3.4628522 -2.0717516 2.0856466 2.5264578 -0.31242865 -3.002111 5.7960234 3.4466796 1.5913321 -4.0571632 4.1743283 1.7305017 0.39030474 2.6115642 -2.8064625 3.1387627 6.3916793 -0.8235931 1.0939014 -2.991903 4.5937653 0.4772966 0.2806534 0.5054068 1.127203 6.964097 -1.2727708 -3.213443 -1.5106363 1.8353363 0.78519386 -2.1952794 -1.1361045 1.7065188 3.4109173 -5.790793 0.050662518 0.4550525 2.973156 5.6871405 5.7209816 0.36069515 -2.9946246 3.5104952 3.5788646 5.829683 1.7980541 6.8902802 -0.0015269443 2.8501754 1.7442547 1.3191445 -1.3415132 1.2326629 -2.7903192 0.3931024 -4.5100102 2.377112 -2.2367964 -0.50995195 5.4042997 4.916169 -3.7070405 7.623496 -1.632838 -0.502739 0.010527492 5.269213 1.9676616 0.963527 3.368458 -1.5320948 0.12232837 -6.5181804 4.2494664 -3.6790798 -1.5162905 -1.63026 4.47825 2.2998798 4.2220755 1.0175927 -0.5346706 0.84328574 -1.2377878 0.7271902 -1.0337455 -3.9511554 -5.5485888 -0.4712229 -4.0475016 0.044645473 -1.8687054 -3.5443954 1.7324047 0.014429901 -1.2143036 -4.941996 2.9484875 2.548857 0.56962717 3.5244527 2.1392152 2.150894 -1.8663914 5.548333 -1.2739187 -3.9304094 -4.6345587 1.2818451 -1.6092811 -3.3658216 -3.9914353 -0.15662678 -0.23002751 7.016806 -1.4350022 4.4593587 -2.364349 -3.7738776 -0.9940933 1.110104 5.9842706 2.0721047 2.5935853 0.1782509 6.487434 1.5750351 -4.587521 -5.33563 1.2307208 -4.725889 1.6519939 3.6729784 3.4761899 -1.7484158 -0.6517882 3.3082054 4.725502 3.9430141 2.3286989 3.2953532 -0.4006921 1.9418199 0.029391237 -0.030661054 2.863496 3.5742888 1.7019448	Mycomycin is a straight-chain polyunsaturated fatty acid comprising tridecanoic acid having (E)- and (Z)-double bonds at positions 3 and 5 respectively, an allenic system at positions 7-9 and triple bonds at positions 10 and 12. It is a long-chain fatty acid, a polyunsaturated fatty acid, a straight-chain fatty acid, an acetylenic fatty acid, an allenic fatty acid and a terminal acetylenic compound.
49867455	3.055573 21.241405 0.885024 -2.6273253 6.9969378 -29.41632 -9.97296 13.937421 11.74793 12.285353 8.549734 -19.370737 -5.3282537 16.589308 8.516037 -6.1082716 7.690104 -3.3579245 -35.902004 15.166662 -14.739648 -16.24339 -21.097559 -10.018451 -13.110834 2.950291 -3.689821 14.168439 -2.6814752 -15.896514 2.4020622 1.4703081 6.731344 11.21695 20.267982 1.6221248 2.2731605 14.897237 4.863236 -2.977525 -15.425963 7.0624433 -1.7474755 -6.2305717 -12.972466 -1.6030376 6.962236 -0.49238038 -1.3536878 12.70884 18.51468 -6.155411 11.601165 8.773603 14.824265 -4.911393 -5.040552 -5.4995546 -11.664858 -8.88654 3.8339257 -10.605593 5.4361014 10.716186 -9.088511 1.6534472 2.6110086 4.69232 1.7713387 2.008144 2.375649 5.362743 -18.28964 4.903083 -1.6705065 -0.47868103 -18.168892 15.017083 5.0109353 10.607378 -4.6829524 -10.377737 0.80446154 8.004951 -0.6868769 -1.5621694 15.232899 2.8895268 12.801983 -11.766713 -5.217075 -4.4684277 4.746695 -0.04896478 -6.234605 -2.535708 11.141639 -2.5800476 -0.3863765 -4.199638 6.864646 1.467711 -19.107504 -0.086013906 9.165093 -0.13377751 8.546749 -4.1996427 2.5474951 15.277792 -9.917526 -0.4752416 -5.4030967 -5.2601495 22.85714 -7.3780174 2.2446728 3.6401086 18.739933 12.378792 16.29528 -3.3185835 -26.398777 -0.8452858 14.007081 -22.657497 31.370447 13.236939 -5.1783814 15.9572735 10.199751 6.5858803 -20.393564 19.829279 33.704693 5.801968 9.033656 -1.776662 21.963392 21.597836 -0.1217909 -3.780671 4.570156 10.628336 28.08664 -14.528734 -8.038183 25.387325 -24.669844 5.24929 20.329546 -0.3395309 -28.236391 0.7342251 -4.9619646 5.633522 23.823254 16.801035 20.673525 -12.218341 -14.58916 -1.5823531 -21.28555 -6.3022346 9.165146 -15.040265 39.443768 10.2839155 -12.978982 -4.537058 6.6116285 4.471535 18.49463 -6.872386 2.39207 -4.295941 15.051466 5.3791423 3.023392 3.0868213 -2.1219897 0.18503127 -8.14904 -8.046656 14.808096 -4.7596316 -3.272124 -5.744071 -0.42756435 -5.993743 21.17443 4.1143446 0.4029842 0.40034312 -7.8645263 5.9806523 1.1050265 -5.498002 -1.8526603 -0.6611014 -1.9675506 -12.983939 8.762095 17.97939 6.2292724 5.4692407 3.1365614 -7.5791917 11.94472 15.550578 3.437634 7.2337337 -1.0145004 6.422262 -0.57586366 13.686422 -1.0286063 8.264092 7.0421567 -8.313094 -1.6274062 -21.21026 -10.518002 5.340984 -13.295878 -10.97892 -5.663043 -7.4469695 6.2557955 -6.6210155 0.8367255 12.803959 0.7018849 -3.1163127 -3.9865532 4.121644 16.012257 -2.4601817 -5.507456 -6.573363 0.4998479 -9.647584 -9.146457 0.29859212 8.419984 -5.415294 5.021344 -6.646932 -5.2501936 -6.0706167 11.606465 9.5848465 4.359925 2.3995256 2.9369514 14.980295 1.0574106 -23.405458 -7.6740036 -6.317268 -8.164346 -8.15622 -4.256664 3.006095 -0.37181047 -4.997779 3.9149098 4.593857 4.3523192 2.1020105 0.8996162 5.39123 9.918611 -0.37397215 25.411995 4.7375426 3.9143114 -8.141962 -0.29101992 5.4940286 1.6734439 -11.671261 -4.3766193 1.291832 9.065668 -16.09769 -0.72687584 -9.908627 7.81887 -6.141359 8.020498 -3.6728175 17.734066 -6.8710217 5.4612255 -16.353207 -1.9465188 1.9500548 3.4059067 9.982575	(4S)-4-(2-propylisonicotinoyl)nicotinamide adenine dinucleotide is a nicotinamide dinucleotide comprising NADH having an (S)-2-propylisonicotinoyl group at the 4-position on the dihydronicotinamide ring. It derives from a NADH.
50986162	0.96248263 12.504333 0.70877874 1.1819415 1.6126721 -19.026453 1.3584694 7.2740664 12.960945 2.7384605 4.2227964 -6.8796296 -6.533125 13.913971 2.4464102 -4.297041 4.569501 -1.8846467 -24.069008 10.875232 -10.779969 -14.625018 -11.378936 -3.9322753 -10.5067005 1.1178098 -1.1334839 8.402201 -1.8855224 -8.805477 -0.59295213 -1.8688928 4.1360397 8.32407 16.763666 2.640881 1.1551044 7.5488358 -2.1565073 -1.8100121 -8.575998 5.6736674 -1.4659641 -5.2683334 -7.443958 0.0018136278 3.8622265 2.3715498 -0.8218956 8.110181 14.16348 -3.6661084 8.456406 3.6925955 12.249197 -3.411844 -4.7956424 -1.336325 -8.548834 -2.0686672 3.708654 -4.1533175 2.337419 5.8072314 -4.771049 1.9575932 4.499515 6.1337285 3.8638604 -5.5501814 2.1121926 5.445448 -11.347379 4.749905 -0.07992633 -3.5176134 -15.704024 10.427027 2.7117875 5.2139764 -5.713098 -9.917145 -0.33524165 1.4112276 -0.42311245 -2.0291584 11.84722 4.702029 8.865296 -6.492483 -2.3846598 -1.5007749 2.4661958 1.7905841 -6.8889422 -0.27474067 10.598241 0.4149984 3.0118895 -2.5003433 5.9647055 1.8757823 -13.8553 -1.219871 6.954321 -0.192176 2.7761002 -3.200441 2.0820453 9.363958 -10.358419 -2.237836 -0.9194333 -1.757665 15.5435095 -3.0951242 -1.223068 -1.8830452 11.799534 6.8014245 11.669104 -1.0878867 -18.343838 -3.757461 8.58493 -18.023438 19.311747 10.346268 -4.399132 12.48735 4.583817 3.584583 -14.030738 13.081211 23.575197 4.1151285 11.142327 0.059786513 13.90066 15.620826 -0.43069232 -3.4045532 1.1361789 6.460528 21.717018 -5.737658 -3.3539388 18.317541 -12.616037 0.09498571 11.870634 3.4088922 -19.634596 -0.81683993 -0.67111516 4.403075 16.836494 9.678451 13.296827 -7.646794 -10.70343 3.1208243 -15.3390875 -2.9164174 5.843001 -8.310947 25.304356 6.690855 -13.5843 -3.2495403 8.033203 9.978128 8.904855 -5.3615108 -2.0657341 -3.8824492 13.692982 7.199349 5.277241 4.025693 -6.689763 1.7214917 -9.557872 -2.7286756 3.009472 -6.212641 0.76885223 -3.864506 2.351665 -4.957158 8.593944 7.0137267 4.3159127 2.311885 -3.7070532 5.436557 4.1815643 -3.5418813 -5.0104747 0.7344467 -5.129117 -7.7588468 6.331817 13.502517 7.501573 5.649049 0.21188962 -3.3419297 6.040771 9.088138 3.6592412 -0.9058564 -4.90108 1.6019442 -4.1546125 5.584339 0.035849623 4.147357 5.8495646 -4.4754744 -4.0454264 -10.057635 -3.890581 4.5169806 -5.6196804 -10.944028 -6.5780973 -3.085262 2.667227 -3.5913496 0.5915081 6.2408023 3.374814 2.0306013 -4.534385 -2.8039272 11.534788 -2.4177887 -6.599818 -5.499357 0.3300147 -5.8064995 -5.6274233 -3.4629996 9.374743 -0.5637237 3.440398 -3.7415214 -0.9097526 -3.6774426 7.4512887 5.106999 -1.0388478 4.1973386 2.7564409 9.84967 0.3884141 -14.161616 -5.063207 2.393539 -5.086568 -2.815177 -1.7150835 -0.24549092 0.8078853 -4.5701957 3.0850666 1.9081967 4.9440656 -1.1088699 2.9169302 1.8988669 4.2783866 -2.196139 14.746632 10.234838 2.5030022 -8.447581 2.8916154 5.0523586 1.2190341 -8.830591 -5.519725 2.2181535 8.315352 -10.00721 -4.6971593 -7.588457 8.965515 1.7465452 1.9966909 -4.1190777 16.101997 -5.404565 3.3144662 -10.590299 -4.5066204 -1.3526144 3.5820775 6.525801	UDP-4-dehydro-6-deoxy-alpha-D-glucose(2-) is a UDP-4-dehydro-6-deoxy-D-glucose obtained by deprotonation of the phosphate OH groups of UDP-4-dehydro-6-deoxy-alpha-D-glucose; major species at pH 7.3. It is a conjugate base of an UDP-4-dehydro-6-deoxy-alpha-D-glucose.
148856	-4.0269623 1.8786335 -2.2815456 -1.9963586 -0.118000865 -8.545992 -5.342931 1.1773883 1.6046996 0.73539656 10.299042 -10.4213 -0.29115093 15.713038 9.1521 0.59783345 7.475015 -0.27160218 -14.93551 7.1042604 -3.0845594 -7.020063 1.7119302 -5.5625367 1.6756262 -1.8372314 -1.2454956 10.75195 -2.782885 -1.674221 1.0445981 -1.0401984 5.693861 4.8819094 2.096345 5.0123367 -0.26778772 2.318891 2.3717008 -2.7706704 0.1140385 2.5016594 -3.0428097 -9.312927 4.6777983 -4.231685 9.190767 -6.2578835 4.1755395 8.90144 6.54516 -1.0436554 3.5660903 5.592269 -1.474733 3.5605776 -7.2398076 -4.4097633 -4.2958236 -3.0319061 -4.12075 -3.9158897 -3.1004431 3.161107 -0.5006799 -2.8961527 1.991824 2.9195046 -1.1068113 6.5743484 4.223601 -3.7558978 -0.81965005 1.9262779 -3.162734 -5.4817953 -8.6979685 13.585611 9.685149 9.152875 -0.55916715 -6.3962913 -0.86002326 -0.2414256 1.9552636 -1.0738603 -2.6310833 -4.1707206 12.661138 -4.418733 -2.5138562 -7.268996 0.44391024 -0.22360824 3.786227 2.2868738 2.8762639 0.3498092 -3.7503633 0.16110054 0.5726831 -9.995551 -9.235999 -3.132465 5.731282 3.0575302 -0.22888476 -5.998878 3.2302694 -2.1663637 -6.2182417 -1.1042061 -4.1135736 -0.09971428 8.600065 -4.300884 0.50655735 -2.404352 3.0572748 8.02815 5.9744773 1.1531519 -5.8042903 -2.7394788 9.06955 -7.932903 6.542612 4.956273 -8.320436 3.0260005 3.0023026 2.1340544 -9.811453 1.7913525 12.267768 6.5753794 -1.962131 -4.0526304 4.710386 9.771484 -4.756157 -3.389393 -3.677648 6.222767 11.417098 -7.629422 -1.8114443 0.7304314 -6.8068123 0.54475445 9.334769 -2.9482787 -17.097414 4.2201066 -5.1807656 4.825136 7.738873 1.6011621 0.54875666 -8.936598 -5.0322533 1.2968743 -1.8698562 -3.9975526 12.407307 -4.7414103 13.337423 7.057843 -2.7715507 -5.136047 1.6041142 3.79536 6.960359 -3.1738443 1.5919101 -0.47871694 5.128922 1.8620198 -5.0429144 3.320321 4.189481 -2.8326735 -9.758396 -4.4467764 4.6449323 -3.9775338 -6.6422515 4.6639724 0.29478058 2.0034876 4.3284955 -1.228245 1.8875763 0.53893614 -7.4426045 -0.11284977 3.9226253 -3.8451004 -1.6769603 -2.4627051 2.2401085 -8.354264 3.411006 4.069195 -0.55948395 -1.0571742 -1.9630986 -1.5210075 5.0244317 2.4837255 -3.7833128 6.3432627 -0.47679365 -0.97207296 4.140433 1.1438433 -1.2193165 6.537423 -1.266306 -4.302298 2.7374275 -8.756044 -5.4040565 -0.66624534 -6.464676 -2.7247944 9.551386 -3.1588604 2.4481084 -6.1561913 5.2263284 9.9790325 1.4917603 -2.2839756 -4.7586985 0.017875208 -2.83288 0.5035318 -1.3758788 -3.6725175 0.5438105 -6.7409573 -5.280058 -0.8455596 3.5293043 -1.3673822 4.2307363 -1.0628778 -2.2006857 1.977082 -0.50240403 5.8519597 5.473522 0.64573103 -4.0751534 -1.6019695 2.0807161 -8.104747 2.5067153 -6.0855656 -1.1407459 -7.2170362 -5.5363917 5.480472 -7.1937814 0.48638988 -0.9411904 1.475047 0.86384225 6.0028653 5.907906 -3.9534733 -0.1386276 12.065899 10.676133 -1.6084251 6.2228537 5.7082458 4.078005 -1.6882926 -11.677634 -7.2300997 -8.064147 7.3220572 7.576988 -6.845151 4.6598854 0.19139014 8.297414 1.910474 0.7217516 0.813169 9.110201 -2.6389933 2.8180013 -5.207594 1.8520153 -2.51402 3.4090831 5.180078	3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone is a dimethoxyflavone that is the 3,7-di-O-methyl derivative of quercetagetin. It is a tetrahydroxyflavone and a dimethoxyflavone. It derives from a quercetagetin. It is a conjugate acid of a 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone(1-).
14767563	-1.417614 1.555135 -0.7668015 -1.6227897 1.7758303 -6.2990456 -2.8624966 2.5223398 -1.4625206 1.2861155 4.47765 -3.6796594 0.12277622 4.5065165 3.8515925 -2.6111422 -0.5134366 -0.049662106 -6.5767393 3.3694172 -4.347563 -2.4586096 -0.110872045 -4.365063 0.6148392 -1.4908092 -0.34734887 3.6290784 -3.9593792 -0.7722252 -1.9400684 -1.2555567 0.7664072 2.5395324 -0.4171757 2.3336837 -0.014863156 2.1398172 -0.84172857 -1.4716644 -0.90008265 1.2042918 1.8107024 -0.44176692 -1.5049871 -1.4877714 5.1255465 -2.4962 -1.5740516 3.728853 3.854264 1.3489759 2.9774113 2.5156012 -2.107295 1.1966465 -4.172904 -2.1016252 -2.8400328 -0.60210145 -0.51271266 -0.008611441 -1.5631065 -0.85527027 -1.983444 0.8392984 0.29636902 -0.46523196 -0.10041806 1.6921965 1.6335485 -0.1159623 0.4917655 1.0367441 -2.3642342 -2.790133 -4.746519 5.0041156 4.202979 4.3220143 1.8375314 -2.894896 -0.6339952 -0.74974036 -0.96278316 -1.142009 -1.168547 0.4083063 4.672268 -0.44124886 -0.2997113 -3.2929473 -2.0681183 1.3325143 0.46188194 0.46414143 3.385921 -1.3083148 -3.693653 1.2170628 -2.7460082 -1.0764214 -4.4596806 -0.31793416 2.1939664 0.9365531 -1.0400141 -4.319013 1.5255669 0.24974146 -5.209032 -1.9201663 -0.6844878 -1.4628625 3.8416657 -0.79980797 2.4415934 -0.0488173 -0.3151979 4.6386695 2.4444141 -0.4554085 -3.8714569 -3.5399354 4.6902657 -3.283195 3.0975697 2.0503163 0.303258 0.68697345 2.134996 -0.56095773 -2.2585666 0.6665049 2.4346755 2.1789918 1.5551182 -3.015002 0.9547111 2.3508306 -2.351591 0.19663753 -0.6961415 1.0035713 7.4622083 -2.2165127 -0.94374573 1.5855637 -1.7385186 0.3617701 5.553526 -3.1961882 -3.373884 -1.1172328 -0.54141676 1.4719943 2.0421498 -0.74393225 0.41308892 -2.4667728 -0.73736525 -0.07709821 -2.3765008 0.7014743 3.2621698 -2.2523618 5.361314 1.3180606 -2.8076773 -2.4259775 2.1546845 0.81481814 3.758761 -1.0265155 1.1237533 -1.1564481 3.7750924 1.5181059 -2.2191355 0.12691106 2.7267365 2.8277905 -4.1608667 -0.51343924 1.7585828 0.8293989 -2.4762115 1.0566548 -0.44651502 1.1596318 4.338679 0.80946743 1.1568816 0.6838211 -3.845337 -2.3695953 3.2526968 -0.082808435 -1.2738607 -1.2226908 -1.1571553 -7.188145 3.1359913 2.9015238 1.1737891 0.92210567 -0.86887527 -0.03436832 3.5863755 3.4483042 -2.492111 2.2140284 -0.8232547 0.8611901 2.3795614 0.5331702 -1.2052802 0.06649171 -1.3253752 -2.121186 -0.26725245 -4.143466 -4.518507 -0.806036 -2.8091028 -1.5943278 3.369735 0.5938595 0.98401654 -0.8831235 1.0264853 6.2595243 1.3218099 -0.23660445 -1.5308328 -0.35447192 -0.10872663 0.4115373 -1.1248893 -1.4910593 0.9084084 -2.289755 -0.8478048 -0.5730844 -0.36222705 -0.52861655 3.4996274 -1.4438144 -1.9469042 1.0327665 -0.57383335 3.7342987 2.0742197 -0.24502249 -3.7867675 -0.55874556 0.97120553 -3.3624797 0.38476846 -2.6080165 -0.010286953 -2.0464938 -1.1741405 1.9440002 -3.1006207 -2.2836678 -1.4655813 2.298315 0.03252508 3.702267 1.523318 -1.7585497 0.119155094 6.6592627 6.6599107 -1.7171814 2.696279 1.3206836 2.345807 -1.1715211 -4.3973927 -4.7731647 -3.9214053 4.310062 4.6591616 -3.4209344 4.0621037 -1.0726532 4.699984 1.0164472 3.5925577 -0.20590605 4.7342806 -1.227545 0.73910743 -2.2523115 0.16821244 -0.84492725 2.7470815 2.0539348	Quinol sulfate(1-) is an organosulfonate oxoanion that is the conjugate base of quinol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a marine xenobiotic metabolite. It is a conjugate base of a quinol sulfate.
53239730	-5.3968983 7.402232 3.8980067 -1.4590005 0.32434097 -24.387484 3.4816496 -1.2284753 14.452193 6.2215834 -0.042749137 -5.6891637 -11.747253 6.6155424 6.2218456 -2.7562392 7.0924983 -12.129646 -29.00367 13.589234 -7.570567 -20.66683 -14.193692 -6.034282 -10.062442 2.4614615 3.9835913 8.004375 2.1374452 -8.688743 3.6626873 -3.0265799 3.4932566 11.294531 20.421425 1.1055765 -6.800838 12.812895 3.3255732 0.7939035 -12.676658 6.104677 -2.1208408 0.9079571 -4.197803 -0.8803303 -1.199969 8.984861 -1.2842925 26.617256 9.422595 -4.0389004 13.331492 2.429283 20.030958 0.1454147 -4.908392 13.520392 -4.4579296 -2.876123 6.4846597 -8.686964 2.644004 6.6177115 -8.936908 1.1865844 6.9179144 5.279814 -0.61564106 -9.0155525 1.2154992 5.564328 -15.894301 4.7530913 -0.8347261 -8.804014 -22.733616 12.886603 0.30778202 3.4270492 -14.337151 -9.153931 -7.650529 4.5767646 7.8818054 -4.2330027 10.703965 2.6265607 10.71581 -3.5918012 -2.672823 0.67611724 -0.36493334 6.4138246 -3.4249985 -4.775187 11.200069 3.4075305 0.5077526 -5.072642 12.844191 -1.9011348 -17.353882 -0.9662894 11.466361 4.4481616 -3.4468899 0.9185797 1.6279923 7.711926 -10.581786 7.364082 3.345773 -1.9489641 17.867601 -12.524197 -4.164613 8.040489 12.364872 10.3040285 10.655379 4.3380466 -12.723385 -4.964511 9.517362 -23.883204 21.934328 10.553905 -15.775523 10.883792 0.37740508 6.712727 -17.958855 22.457989 25.911367 4.7609196 5.1616096 -4.747712 21.864185 17.75961 -9.564469 -1.0528808 3.7143002 6.2699833 26.919918 -10.66955 -9.4417925 20.872515 -16.356115 1.7670325 9.496531 5.2195272 -12.777259 6.351548 0.89680076 5.029031 23.251648 12.125944 25.410208 -6.3077497 -24.037815 1.3063923 -11.773841 -1.0576859 7.2412267 -3.5501828 33.76268 10.991887 -15.655372 -0.102524005 10.421558 14.982522 10.26563 -1.2024546 -4.320838 -0.43570024 17.47503 17.808598 -4.670544 -3.6499183 -12.97526 2.3961287 -12.507854 0.9208923 0.8435044 -4.576122 1.941774 -8.969343 4.818256 -0.50586605 9.0394125 6.6396656 4.0660396 7.8433256 1.6517998 8.109597 2.9276946 1.5430639 3.260955 3.0909212 0.27040303 -2.4929245 6.7000422 17.402687 5.560374 -0.9004793 -1.4983773 1.1405053 -0.2001329 9.164181 2.4871461 -3.5003595 -8.449371 -4.4799194 -6.0786633 11.069074 -2.9474175 0.0034445673 5.663075 -6.375311 -2.185196 0.6481504 -2.2257564 12.1686535 -5.73364 -11.199427 -11.819959 5.029304 4.4408646 7.15256 -0.6331776 3.0795634 2.018365 1.2292013 -2.7995813 2.1580074 11.759024 -1.4697335 -17.66636 -8.099507 -3.3520598 -0.23673967 -0.8618948 -4.0960603 10.053236 2.7609985 2.8605733 -8.469519 -3.9249692 -3.3179789 5.174809 4.45755 -7.78118 8.067672 6.9196105 9.847475 0.9728512 -17.465977 -7.014036 5.077159 -8.409211 -7.892105 2.06384 -2.2695663 2.1843991 -4.0426927 8.375141 8.035786 13.980392 -3.3528621 1.4689889 -0.5200945 2.4779596 2.153599 18.186203 16.177216 -3.0475502 -7.9820213 9.364215 8.84831 -1.665309 -2.3685665 4.3408413 1.5420163 12.079101 -11.408525 -7.092518 -4.286288 15.41053 4.27284 8.000144 -8.870533 21.791096 -3.1583505 4.429493 -20.462107 -3.6375332 -4.468089 10.540484 4.9991612	Beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having alpha-L-fucosyl and N-acetyl-beta-D-glucosaminyl residues attached at positions 3 and 4 respectively. It has a role as a carbohydrate allergen.
71581150	6.709565 22.320763 4.5846395 -9.457023 8.789725 -26.944485 -3.3857527 18.025604 2.7209334 14.260056 16.501968 -19.05188 -1.5064697 6.900033 4.664859 -9.50928 5.817491 1.5984576 -37.44774 14.179535 -22.843285 -19.97104 -18.12045 -22.866922 -17.196758 10.540438 4.635207 21.269588 -10.023426 -16.233818 0.98117363 -2.466448 2.498319 18.75715 22.006195 10.839686 0.939085 25.917208 -1.5389308 6.858221 -14.156038 -3.3478625 -5.637 -8.487636 -24.384321 -0.46705672 5.597894 2.2735834 -1.9344499 14.432074 23.08261 2.072161 14.551759 13.36682 20.429451 -9.02442 4.443999 -0.9142633 -7.6438794 -15.025096 3.6137183 -18.724926 13.345717 23.278389 -1.4400053 -0.81123275 5.3709226 0.6510794 6.2439213 3.5595345 0.22498932 6.5459414 -23.103542 13.137551 -1.858986 3.5833056 -17.538769 12.491918 6.1394706 7.2077255 -12.716351 -10.203318 -0.17286615 12.693328 3.4336083 -4.0678897 15.071203 8.106022 22.8569 -12.770164 -3.1455188 1.592763 9.688335 2.961052 -5.121022 -0.62864673 14.349449 -3.0040243 8.77115 7.1702704 13.320402 11.796836 -14.593508 -2.9072716 -4.927707 0.35398585 1.6782656 2.3759425 8.520578 26.65616 -20.396519 -1.365269 -16.118622 -3.3279219 14.633642 -4.0133514 -3.5846975 4.6982183 16.321043 18.014174 22.587818 1.5831798 -29.67299 -1.0211353 12.278358 -27.611715 31.798946 20.599813 -4.1567235 22.961681 19.41131 -2.4313273 -20.082596 21.691048 30.107838 -2.0423985 9.659418 2.2704546 34.01869 14.997372 -5.975033 -5.199856 4.35209 19.2055 33.194355 -30.144148 -9.2980385 31.22229 -27.69309 5.4325056 18.094912 0.034957394 -27.151934 6.26894 -10.833661 8.031741 23.602901 26.394634 31.061377 -11.952853 -18.674154 1.9401942 -25.272772 -13.739081 12.484653 -10.251412 33.972374 15.882642 -17.473845 1.6542274 8.574922 17.066221 11.903935 -6.162705 -0.14732243 -6.3503723 31.696394 12.346264 -9.40929 -12.1150465 2.1559756 -2.1967905 -9.56714 -1.0010021 19.604866 4.48154 -3.2186313 -3.9412692 6.664159 3.5820892 16.888903 18.555145 1.2084492 -4.947061 -5.1403737 8.75918 2.962226 0.21360809 0.09774466 -1.3466775 -11.393727 -11.175379 14.098 17.574814 4.399469 -1.2788646 2.6579807 -3.7277482 12.119428 13.863032 3.007652 4.0983605 3.2553706 -1.0681771 0.48718482 11.794547 -10.129335 7.5884647 17.016916 -4.3230615 -5.769557 -5.4974203 -9.77333 10.98919 -26.689667 -9.105743 -9.138213 2.6033127 -2.2101815 2.6554625 -0.39037305 13.650862 -10.005391 -7.84826 0.2131771 1.8521365 23.73663 -3.2225642 -6.1352205 -4.622777 5.4381394 -1.5421579 0.929463 -6.700875 15.210633 0.038136162 2.156285 -10.80631 -6.434572 2.3201823 17.6461 7.8888235 4.416245 2.7772095 -2.5333765 6.427904 7.8644733 -24.504938 -9.151964 -4.1801987 -2.4192502 -12.547796 -4.472002 -5.214665 9.782208 -3.5180566 9.172444 -1.5213914 13.351501 -8.181098 -2.3612573 3.287138 12.373525 -1.4381636 22.997015 11.60694 -6.2709637 -16.072628 4.1634393 -0.3875422 -1.607288 -7.152338 -9.0864725 -0.16243492 17.333025 -8.012736 0.8664042 -6.526104 12.249652 -3.1085792 18.1011 -3.1015022 18.549278 -6.825607 3.8154976 -23.097311 0.59363186 8.0298395 9.01156 10.556166	(R)-3-hydroxypalmitoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxypalmitic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a (R)-3-hydroxypalmitic acid. It is a conjugate acid of a (R)-3-hydroxypalmitoyl-CoA(4-).
91666378	10.038242 27.83412 4.423851 -10.976077 0.99773276 -25.86152 -13.8477545 9.980606 -10.530639 18.175112 29.889812 -18.701353 5.986751 9.51447 3.9591942 -9.442706 13.490518 13.483437 -39.605045 11.315869 -7.969122 -8.980143 -5.8408933 -21.687748 -17.35136 11.440254 0.6367839 29.496988 -12.59563 -18.614983 0.49718553 -10.029432 -6.2886357 14.149444 36.723213 14.845703 -0.18007341 25.601816 0.2551586 6.9165955 -2.2500057 -13.748318 -7.0338073 -9.384215 -26.166168 5.0532084 2.338937 6.3001747 -6.0481353 14.095323 26.951557 9.856612 19.350973 15.444883 14.739146 -15.634373 -5.256688 -0.9727659 -6.3965874 -13.017387 2.7395883 -24.381845 2.8627534 31.781958 2.5132675 3.141006 5.8842134 0.22364064 15.30513 -17.55728 9.030659 0.18198946 -20.013712 10.257807 -3.504307 7.558917 -17.187176 26.34634 10.7858095 9.027429 -11.928783 -4.741495 4.193103 22.772125 2.8665614 -1.5499717 7.89318 5.853397 29.93091 -24.082996 3.0014522 3.0894303 20.147661 -4.848944 -8.560183 -3.096191 9.146256 -1.1843748 9.631909 7.9052114 13.730033 6.8230033 -20.354477 -3.3980944 -15.052073 10.435307 4.29356 -0.8227369 11.5215 24.8465 -16.235718 1.2083725 -25.45498 -10.36423 9.356724 3.4101477 -17.243313 13.866234 22.287083 22.36619 36.838837 0.29449937 -8.824256 0.0527839 24.53703 -48.81044 33.530895 36.22548 -10.6933 32.570026 24.410282 -12.291218 -18.760456 16.01202 34.660526 -7.315338 13.789264 2.980155 33.583595 18.53692 -7.2513294 -2.001746 5.869297 12.935233 34.56253 -36.789837 -10.558515 35.75085 -27.679237 1.0894071 9.835522 -1.7391269 -33.285854 4.2758374 -8.351349 10.559299 14.04351 28.60814 41.25863 -13.574913 -30.030506 9.251986 -17.322645 -14.100816 22.427378 -4.0788665 26.46161 25.589577 -15.62008 11.359681 9.570667 19.017363 5.8077226 3.3824134 -1.7890885 1.5527706 36.488594 9.374304 -13.060299 -9.797102 -2.740135 5.447274 -13.211441 -1.8980308 20.70297 4.5078893 -4.6621842 -6.437299 11.196537 9.837784 10.88109 27.20473 4.448128 -3.594179 2.4031048 14.900882 14.086493 7.0223174 7.4596276 5.465184 -7.6690044 -2.5163429 10.68671 9.058522 13.575301 -7.116284 1.9325728 -11.5096855 9.881568 3.53594 -7.6872644 5.623128 12.181466 -15.883419 3.624357 -0.3920573 1.0682138 -8.019085 21.155087 -11.791254 -11.541196 9.700598 -16.496983 11.870143 -40.653957 3.9224598 -21.578276 -5.0350046 -7.6540937 8.494912 13.318861 10.513003 -3.4552462 -11.428039 2.2397873 1.0720499 32.397858 -6.9853225 -20.288597 -14.9745655 -2.8380666 -6.0720677 1.636364 -6.991093 5.6668057 7.721406 -2.2877998 -4.41518 -8.023349 24.479168 21.987434 6.1435814 -0.5137567 3.9990573 11.465831 -2.5085218 17.884686 -19.606474 -21.426798 -10.539411 6.6995697 -12.177111 -8.001051 -8.096096 10.910578 -0.7704264 13.595717 -6.9832873 19.046913 -6.5872016 -10.091706 -0.905157 5.07197 0.47949752 10.17369 35.861465 -1.6259025 -8.405963 18.232965 -5.8443346 -9.20358 3.9502027 -12.47073 3.1576817 20.637257 9.1151905 3.6334548 -18.01362 17.600351 13.480928 13.028264 -0.80392915 21.92748 -6.5256553 13.263598 -11.347335 2.415881 2.7824266 3.7631392 9.255335	CDP-1,2-diarachidonoyl-sn-glycerol is a CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as arachidonoyl. It is a CDP-diacylglycerol and an arachidonic acid. It is a conjugate acid of a CDP-1,2-diarachidonoyl-sn-glycerol(2-).
135911941	1.1003318 20.558462 2.0991259 -12.642253 -1.8438538 -24.92954 -7.649862 12.628474 1.7851562 6.0167546 13.51112 -19.611448 -2.151555 13.862786 0.14257094 -11.032417 -0.9879277 -3.7109025 -31.87589 12.326169 -22.074093 -18.521856 -13.926933 -17.188536 -13.620682 6.884059 5.1124473 15.605476 -5.3657885 -18.715393 -0.97606 -9.266374 3.0876744 17.649288 17.520908 11.077327 -0.19683965 15.009554 -0.9988711 8.077853 -9.716135 -0.050373003 -4.219023 -8.443784 -15.9608555 0.38757432 7.323566 2.9271727 -3.888435 15.079935 20.819578 0.021428712 9.886951 12.902721 15.077516 -4.5230746 6.0815954 -2.6223428 -11.67469 -4.740138 0.370919 -9.242928 8.422173 10.225374 -8.515479 3.3918235 8.754371 4.6667595 1.4447542 -1.3118752 4.096275 10.933217 -20.006233 0.1350537 -10.840012 -0.20252737 -17.076511 10.223825 6.67251 13.448798 -11.075192 -16.873987 -0.60214096 5.7859616 2.9899995 -6.0920634 8.92216 13.144434 14.455927 -5.204477 -7.414381 -5.7583632 0.21898791 3.1175804 -3.2594588 6.6767116 8.079774 -1.0075996 -6.7657332 2.2701333 8.324902 -1.5615834 -17.896996 -9.166773 2.1892648 -4.6379223 -0.33825925 -0.84224343 1.8307251 12.365159 -13.985148 -8.399252 -13.113533 -4.189552 18.316553 -6.3012133 4.0419784 4.5433893 12.716349 14.9623 17.34114 -1.5386989 -23.705675 -4.7599297 12.762531 -20.24759 27.593287 21.50896 -6.152217 10.540943 17.161997 2.7556715 -22.370932 13.640464 26.25701 1.8974044 1.699447 -5.100448 28.902142 10.381442 -5.3945093 -7.2477 0.36052525 17.880709 28.068392 -20.340675 -4.203499 18.876444 -17.656942 2.5623188 13.587652 1.2422867 -31.065128 1.8338339 -1.6644318 1.8314108 22.21385 13.364077 17.381914 -12.516473 -18.077368 1.7499803 -16.001816 -13.630515 11.523111 -15.837017 30.832558 10.07608 -11.116329 3.544257 2.3094995 8.637073 12.480864 -6.3423166 0.16943964 -6.5275745 24.092247 14.130923 -5.7335916 -14.056264 5.8837214 -2.0578609 -11.330008 2.9654684 13.054827 -1.7733465 -5.778656 3.8756306 7.4372363 4.826941 21.004354 14.3015995 -0.9002777 -5.477075 -8.646625 3.131332 2.598879 1.6546621 -1.1576259 -5.9952765 -6.4317265 -9.345094 9.8423605 16.768686 5.657255 1.9529958 2.258843 -1.114593 14.697065 10.586495 2.2716374 5.403918 0.47981858 6.1593747 3.9227521 10.205666 -8.716086 5.788499 8.047154 -4.142786 -0.6232661 -14.716517 -12.473754 7.2154136 -23.25449 -6.4803677 2.0498648 -4.1147995 -4.4466166 1.5162717 -1.9062928 13.75061 -6.2595973 -8.082348 4.855274 -1.0332159 15.340066 -2.6687644 -2.186406 -1.3796052 6.6820555 -7.5642033 -3.9439414 -7.1671906 13.489099 -4.025163 2.2378724 -1.697509 -5.6065784 4.0203147 13.593594 9.264041 4.008396 10.201735 -4.49057 4.799377 10.593833 -16.344425 -1.4102854 -5.5219326 2.129455 -11.232133 -4.4718523 4.5869827 -1.6184365 3.217004 2.8117228 3.8398092 11.778574 -4.128477 0.93856406 4.93148 6.9003463 7.0409274 27.507206 4.597022 7.988072 -5.029813 0.7291413 1.0819844 -6.221119 -8.390708 -4.9548473 6.657158 18.972507 -6.3663874 -0.74156046 -2.9148474 12.179852 -4.1853223 16.292345 -0.97698563 21.53363 -14.770876 0.022794515 -18.328575 -5.1500974 3.667846 7.420633 8.217054	Sarcinapterin(4-) is the organophosphate oxoanion and tricarboxylic acid trianion formed from sarcinapterin by loss of a proton from the phospho group and from each of the three carboxy groups; major microspecies present at pH 7.3. It is an organophosphate oxoanion and a tricarboxylic acid trianion. It is a conjugate base of a sarcinapterin.
34210	-0.7298941 5.220786 -2.3675482 -2.8394456 -0.03946952 -5.259807 -4.7065034 2.0065694 -2.8399463 1.2030476 3.6086862 -3.0892274 1.2233572 4.0062547 2.8345068 -1.8373711 2.6162016 0.7845248 -4.8427534 3.2618854 -3.5171332 -1.9401473 -0.9138194 -4.6129217 1.479065 -0.64832044 -0.12821642 5.7382545 -1.2743839 -4.038121 -0.7977194 -0.62305 2.3946652 1.7409912 -0.5434087 4.0187445 2.1982982 2.4106035 0.3767715 0.4703833 -1.7005328 1.9214404 2.430385 -4.032313 -0.74113023 -2.5700774 5.366242 -3.0789113 -0.9168965 2.5242155 4.850229 0.0056662112 2.8305461 2.759799 -1.1505458 -0.26501113 -1.723692 -2.6466417 -3.0498114 -0.06897688 0.17840718 0.9122808 -0.42562076 0.8450805 -1.7258956 3.1738195 -0.5746833 0.48269108 -2.4381642 2.6247725 1.3515149 2.2744715 -2.4256864 -0.3161772 -1.0587924 -1.4159089 -4.279124 3.9164312 5.8291507 6.3785777 0.38461104 -2.6742268 -0.048881635 1.6209886 -0.71166116 -2.55056 1.1070341 -3.6768544 5.9713225 -1.8484524 -1.0473698 -4.1833844 -1.8386495 1.837969 0.5877109 1.6997951 -0.517202 -0.371167 -5.263628 -0.09003244 -1.3842801 -4.2621374 -4.520263 -1.8466084 2.3228037 0.41077733 -1.713847 -4.114231 1.0850736 1.6805922 -2.7159722 -3.3479214 -2.7132776 -1.5806044 5.1323767 -4.062601 3.282387 2.1887228 1.1656297 5.003983 1.3601733 -0.26478982 -2.6488965 -0.7162945 7.7122474 -5.252347 4.7879176 4.5471835 -0.9074796 2.149149 4.3436494 1.4152946 -7.1853867 2.0128462 5.467744 2.8032691 -2.6761355 -3.920424 2.1840618 5.2140384 -2.2675164 -1.1060922 -0.21391295 3.542172 6.198639 -5.9234576 -2.419073 0.7586482 -5.480573 1.508107 6.5038977 -4.982578 -9.319948 2.3667068 -0.93275094 -1.5001848 2.8955815 -1.0137922 0.72658074 -5.6521206 -1.9530728 -0.55538964 -4.283091 -2.6963005 3.5896862 -2.5100777 6.707115 3.386634 -2.7843137 -3.0682118 -1.2980801 -0.93790543 4.723529 -0.63826317 2.4702153 -3.0663621 3.2020552 1.7092459 -5.0201573 0.11593242 6.1819944 -0.20375523 -4.0228724 -0.26318973 2.3874912 0.5651176 -5.8727894 2.5102758 -1.965949 0.53590965 4.757222 -1.8446785 0.43967545 -1.6288095 -4.663945 -1.9898553 3.4374545 -0.108864985 0.13602743 -0.6533535 1.5821481 -7.730203 1.9391294 2.0404043 0.5033542 1.5962149 1.0363224 -1.5988207 4.235799 2.0069075 -0.9698733 6.5314546 1.118669 1.0100296 4.059398 1.3789235 -1.773134 1.2204317 -0.8133349 -1.5552123 3.0126445 -4.9070935 -5.241891 -1.8814207 -5.0642066 0.1377089 5.230882 -2.1681805 1.0374843 -2.1321414 1.6438441 6.9306383 2.0092652 -2.6003296 -1.191079 0.98437697 -2.256473 0.24905543 -0.06810236 -1.4745342 0.3545524 -4.460743 -4.0435953 -0.42070585 -1.1668055 -3.019998 3.2548058 0.20441645 -3.6966705 1.1761365 1.7858292 5.8315015 4.309545 -0.9488633 -3.2875595 -0.96419847 4.5298 -3.139595 0.9473784 -5.061747 -1.075084 -2.8644488 -4.313915 2.4386475 -6.1416125 -0.9035127 -1.0882999 1.5426292 1.8609453 2.4732513 1.3138227 -0.92460144 1.9029957 8.283323 7.463983 -4.2091265 2.3037152 4.11857 -0.10449201 -0.44172713 -8.143507 -5.8446193 -3.6470485 5.1192064 3.3596172 -3.75062 3.4587064 -0.35267624 4.818354 -0.7442132 2.2735758 0.24940729 5.773257 -2.3093617 1.1893582 -4.9147673 1.4377608 0.2810391 1.8937854 4.1743875	4-acetylaminofluorene is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is replaced by a 9H-fluoren-4-yl group. It has a role as a mitogen. It is a member of acetamides and a member of fluorenes.
8617	-1.9456779 3.328327 -1.0183839 -1.1257722 1.199309 -4.7161665 -3.3158722 2.6301932 -2.6771398 1.0872923 1.1002815 -3.1246545 1.6689911 3.7414658 2.38799 -1.9708636 2.4233925 2.2002642 -5.7179193 3.2792182 -3.0080926 -1.7834307 -0.05566354 -5.1675696 -0.24556823 0.15738392 -0.08285403 4.662212 -2.7988691 -3.0085664 -2.7624357 -1.4062849 2.3871608 1.9426843 0.77378136 3.3465378 1.1642357 4.1404853 -0.97612387 2.5458317 -1.4536104 0.3897179 1.5065469 -2.0805924 -3.5220394 -1.1529995 3.522766 -0.13568695 -0.68491364 2.3392377 3.2844899 1.1788639 2.7000124 2.8720236 -1.1527312 -2.5141518 -1.4245359 -3.8319786 -2.5122316 -0.9673807 -1.5577847 -1.0697751 0.3995902 2.228268 -1.1361002 1.9161754 -2.213542 0.058604028 0.6388618 0.34310246 0.22485527 3.0955377 -1.6832824 0.10805569 -1.0142207 -1.0155278 -2.7960494 2.855726 2.6944242 5.2876334 1.1227261 -1.5657809 0.80088633 1.5625404 -1.8723087 -0.2832743 1.928607 -0.6315658 3.467418 -1.0879899 -0.7123728 -0.16812488 0.40350214 0.9341774 0.5216774 0.46883 -0.9086361 -0.27582335 -4.540408 -0.35528255 -1.7164633 -1.0309007 -4.155151 -2.8093512 1.3339968 0.54152125 1.7401998 -3.4084792 0.812358 1.8770734 -0.015162975 -3.1957228 -4.1849647 -1.2846344 3.430381 -3.4461708 4.384042 1.5413458 0.9013382 5.5352235 2.1242123 -0.09606527 -4.588966 -0.34395915 4.6903253 -5.050958 2.85405 3.7659056 1.0904691 2.365296 6.119443 -1.1820419 -4.933874 1.3823354 5.442715 1.6172483 -1.2641791 -3.7794578 4.0837936 4.8339214 -3.428897 0.3962505 0.3952355 4.014349 7.3129025 -5.814517 -1.4223572 1.4395276 -5.4691386 2.9959528 5.1239247 -1.9252721 -9.276054 0.78380126 -1.3630898 0.11790183 4.1364026 1.1422788 3.7104092 -5.053645 -2.9230967 1.4714437 -2.0427642 -4.253281 3.3498528 -3.2831285 5.3341084 2.89462 -1.7888732 -0.42911816 -1.2162985 0.28966773 3.6434536 -0.70078105 1.8891827 -2.2397087 3.7973797 0.9659338 -3.9808812 -2.897879 6.9939666 -1.5383508 -3.1382115 -0.4096955 5.1359625 0.0039375424 -5.1100817 2.3100653 -0.70657223 1.1667644 6.9973836 1.1775156 -0.67287576 -1.7919784 -3.946741 0.43505564 3.3072474 0.98272586 -0.25164595 -1.6780628 -1.0049862 -6.3263526 2.4321854 1.5758395 -0.970591 -0.18964335 1.3651156 -0.42755768 4.3513417 2.6752226 -1.0086299 5.5582857 1.4391215 -1.9151815 5.023263 -0.57378906 -3.862133 0.6762849 0.826462 -2.663579 0.27543312 -2.2681005 -4.1247754 -0.36386368 -7.3045077 0.72479016 1.7919441 -0.54859227 0.4597301 -1.3449539 0.4468748 3.4735413 0.28177133 -1.7135623 -1.3911042 -0.080540754 1.6525172 0.23261748 0.21396239 0.12254451 1.257607 -3.4375844 -2.5154564 -0.5615058 0.5756471 -2.7702699 1.8929368 0.43077165 -2.5832055 2.8425932 2.9847367 2.934501 0.18417099 -0.38585085 -3.4197206 -0.37483713 4.0432525 -5.1226254 -0.08010565 -4.3449025 -0.1137954 -2.9221308 -3.8707018 1.1771116 -3.7138014 -0.2488974 0.36034963 -0.712736 1.2168614 0.5524075 0.08413234 -0.29959992 1.868849 6.277405 5.7540054 -0.6161732 1.5864722 1.613174 -0.8359083 -2.3867812 -3.9270394 -4.285867 -3.1030378 2.361878 2.7230186 -2.918451 2.814358 -0.29549465 4.4661026 -0.8768614 3.4975653 1.050526 4.665783 -1.9153785 1.2760097 -1.950725 1.2322928 -0.09232167 2.6984594 3.4518726	Indole-3-butyric acid is a indol-3-yl carboxylic acid that is butanoic acid carrying a 1H-indol-3-yl substituent at position 1. It has a role as a plant hormone, a plant metabolite and an auxin. It derives from a butyric acid. It is a conjugate acid of an indole-3-butyrate.
86289703	1.2983533 3.6391232 0.74185103 -6.630695 0.40492085 -9.112692 -1.1344537 5.1612477 -0.55675924 3.3828847 2.8390062 -8.670109 -2.8918 1.422179 -0.69783914 -2.0519118 0.7182949 1.3143694 -15.62138 3.4294312 -7.54786 -8.864121 -3.31366 -12.176692 -5.0959797 7.215856 0.6280131 10.813364 -3.755834 -5.6940184 2.0267558 -4.361879 0.43632728 8.150371 11.737399 4.990086 -6.3565865 14.359278 -3.3850753 5.70048 -6.3009076 -5.585376 -0.2268395 -1.799067 -9.166986 -1.5546508 -1.8583585 3.5559714 0.23735434 11.35135 7.417275 0.41855547 7.506255 3.998369 7.881035 -5.0975637 0.84787387 2.3192563 -0.13684443 -2.6047606 -1.0682881 -10.77692 1.6305901 13.688498 1.9554993 -0.5506288 1.1102164 1.8143024 3.0092537 -5.381294 -0.4237027 1.5440825 -8.100817 6.7075667 -1.4453796 -2.4769905 -6.1836977 8.70386 1.4651508 3.748952 -10.389741 -3.7718186 -0.8978493 6.9494905 4.032213 -3.292689 4.3547482 2.6840122 12.673987 -6.1481366 0.4056701 4.949503 4.60662 0.00011605024 -0.6080562 -1.259699 2.090193 -0.19966641 4.1726737 4.0511937 7.056419 2.3172681 -7.417272 -1.8929338 -3.276819 6.314875 -1.391038 0.5588656 1.8183591 9.272489 -6.6744885 4.9875383 -4.803976 -1.21282 5.418618 -4.803575 -1.0556915 5.1204553 7.380979 9.658479 10.849539 4.391256 -9.221638 -1.4744991 3.6998374 -17.88239 10.936496 10.609322 -4.8354483 5.384524 9.271635 -4.9361043 -8.7356 7.701161 11.408852 -0.9209656 5.446968 3.0019279 15.589097 3.7564812 -8.319264 0.96378225 0.09242849 5.6329246 14.221059 -13.93794 -7.828591 14.057529 -10.821496 1.9203924 5.200166 0.8993621 -9.390236 3.749451 -4.489673 4.4441676 10.954137 11.473777 16.69515 -2.9332325 -14.272145 1.7267814 -7.506642 -6.505233 4.857967 -0.18074968 13.1218605 11.569313 -6.8920407 5.008741 5.154629 10.273516 0.42897707 0.70856386 -3.0249407 -1.8825102 14.966921 8.026454 -11.730603 -11.010839 -0.3792894 0.85883456 -7.419453 2.1093872 7.2071085 3.517301 -2.0969076 -2.1111207 4.8982577 8.1797 5.5359674 12.471836 -1.4895481 -0.9592693 -0.40323612 3.1462262 1.4588625 6.5647483 5.9965377 2.5479429 -5.762969 0.5281197 5.139069 7.8221016 3.0374396 -6.6000004 0.48047814 -0.33904815 -0.061220072 2.484255 -1.3405478 -1.8843842 -0.23545428 -8.964722 -0.72389853 1.5533518 -5.8165116 -1.8124365 7.445471 -4.338711 -3.5547674 3.85284 -4.9695644 6.689082 -16.014282 -0.8719227 -7.6957192 2.1846895 -4.7594247 7.449851 1.0193548 2.0329375 -4.5080357 -2.8625453 -0.38035712 0.7789501 12.9158945 0.9289445 -6.857311 -1.4789546 -3.086952 -2.6417751 1.3490554 -1.1336979 5.3587446 3.095471 2.1640859 -3.568104 -4.8419704 2.5287538 7.309387 -0.26588422 -3.5691102 3.7024925 2.6646376 0.32167014 6.132482 -10.176821 -6.7922573 -1.1275451 -2.3494215 -5.678725 -0.5220066 -2.6935542 4.6335773 -0.59665465 3.1891305 -5.914411 8.531925 -2.8286057 -4.835967 -3.350069 2.104061 1.4923383 5.6547875 11.798452 -3.5986304 -5.976848 5.163965 -2.8431346 -5.32707 -2.639 -0.37091932 -1.5721873 8.006432 -0.9046152 -2.2836812 -2.0607333 9.277403 4.837332 7.330567 -1.5424893 10.985518 -2.2609477 1.7174267 -12.80051 3.8444138 -1.9464136 5.5347667 6.092913	Ascr#32 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (17R)-17-hydroxystearic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (R)-17-hydroxyoctadecanoic acid. It is a conjugate acid of an ascr#32(1-).
91666384	9.210581 26.261345 3.9527194 -11.46635 2.7952483 -26.084435 -12.217712 11.384198 -9.521855 16.074856 27.2715 -20.321981 3.6910744 7.5444603 2.4488585 -9.749542 9.710467 12.996926 -38.554367 10.529924 -10.464815 -9.845929 -6.0044084 -22.937885 -16.294956 13.168468 -0.14190836 27.139824 -12.513335 -17.772564 1.2418984 -10.067556 -5.1366286 14.549691 33.49147 13.905134 -2.8185692 27.940025 -0.3749716 8.038703 -5.0528893 -13.4626045 -6.456939 -9.081788 -26.718185 2.601035 0.87752986 6.9410825 -5.085772 15.689183 26.79595 9.077816 18.064806 15.287957 16.172613 -15.825592 -3.9782798 -1.9151938 -6.520699 -11.958521 1.3603727 -24.950523 3.7249794 31.292515 4.072905 2.3248355 4.622326 0.6525391 13.938897 -14.425215 6.8027854 -0.1431027 -19.03847 12.11018 -3.4397268 5.595835 -15.771288 24.602928 8.624398 8.398071 -12.687546 -6.198862 2.9388013 20.868174 3.6307952 -1.049214 9.929034 6.9244547 30.075634 -22.705322 3.405246 4.8822145 18.586342 -4.0308776 -7.203453 -3.0138967 9.774371 -1.5116156 10.411417 10.060983 14.646202 7.956535 -19.907562 -2.5625 -15.781207 10.211061 5.415637 -0.010843031 10.7118435 25.876392 -15.836314 3.5145023 -23.501846 -9.0212755 11.120415 1.9495875 -14.135694 12.250219 21.663757 22.013433 35.445824 1.6409507 -14.876531 -0.5970594 22.605556 -46.301243 32.87734 34.572235 -7.244504 30.058132 24.663107 -12.23721 -18.45099 16.6656 33.764553 -6.106539 15.424089 4.459664 34.054695 15.536581 -8.750949 -1.7509362 4.975666 13.257001 35.86008 -35.931793 -11.308323 36.466686 -26.946905 2.1291745 12.514351 -1.1548078 -31.308374 4.346976 -10.443511 11.493378 16.665682 29.664288 40.940517 -11.989364 -28.502659 7.422346 -19.605633 -14.866922 21.846836 -3.5072753 28.063208 25.373096 -15.437789 11.612753 10.480934 19.438318 5.4521446 2.1845646 -2.44733 -0.12864895 37.229885 10.303977 -15.260478 -12.942662 -2.3109438 5.083082 -13.409361 -1.5304945 20.52424 4.9191437 -4.2995787 -5.242608 11.687555 11.212591 11.651256 27.059835 2.6612983 -2.6211615 0.46006566 13.075674 11.410979 8.289286 7.3598304 4.8705425 -10.484272 -4.0321355 10.963873 10.894238 12.926198 -9.084181 2.2479234 -9.663899 8.441956 4.4810834 -7.3506846 3.778385 12.1626425 -15.376405 2.0676239 1.5265281 -2.9496381 -5.762786 21.518726 -11.320207 -11.141931 7.152098 -16.146488 11.72216 -41.29435 2.3925045 -20.316551 -4.254299 -9.161276 9.892555 10.7034855 10.575456 -5.8999047 -11.301539 1.3296359 1.6480064 32.757065 -4.9044 -18.623423 -11.169462 -1.9863476 -7.5095134 2.2779446 -7.2788687 6.946337 7.0625343 0.0384441 -5.874786 -7.7672915 21.605665 20.773592 5.562366 -1.0450842 3.8363948 10.078449 -1.2478004 15.626796 -20.947248 -21.345884 -10.466777 5.1758676 -12.527613 -6.3979464 -8.534607 11.813935 -2.4488583 10.984395 -8.656106 18.684542 -6.668397 -10.749656 -1.6567982 6.0312657 0.5487058 10.8874035 34.726242 -3.2305136 -11.008011 18.097483 -5.6545024 -8.24883 0.392364 -11.649858 1.6551262 20.850313 7.2847857 3.6927588 -15.228884 17.105736 12.052381 14.438802 -0.60482454 21.987986 -5.768174 12.60113 -14.207978 3.6205053 1.5022439 5.817483 10.894358	CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an octadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol(2-).
129657	5.996255 9.449575 4.2747126 -11.31558 7.3412466 -10.242411 -4.5202694 10.548321 -7.788937 5.982636 13.070991 -14.122239 2.8762887 -1.7953138 -2.4700358 -8.9767885 -3.371042 9.5486 -19.965946 0.09710446 -9.934218 -8.707136 -0.39450902 -19.839743 -7.77042 13.045531 -1.0804508 16.669771 -11.124214 -12.510739 0.7376381 -9.808261 -3.3448446 9.715078 13.248437 10.866072 -8.152892 27.471504 -2.6966426 11.91554 -6.808646 -13.38415 -3.4979706 -7.1397076 -19.94875 0.63027036 -0.72229433 4.0069175 -0.77697444 8.214548 15.758293 3.9401495 11.766056 7.350447 12.011778 -13.95066 2.9997787 -3.6672347 -2.6498363 -7.2018147 -2.4312382 -19.351168 4.209348 21.621035 9.135105 2.977107 0.39515835 -4.079023 9.293366 -4.057472 -1.3750172 -0.5719818 -10.537646 11.891126 -2.7326972 2.4298549 -7.431547 10.39154 2.6608162 5.8091784 -11.108014 -3.2847135 -0.77801764 10.624441 2.8391125 -0.44660693 9.546496 8.247997 22.60973 -9.612652 1.9298589 10.822213 11.371375 -2.7485266 -2.0513277 0.23643357 8.485901 -1.4746506 11.970691 12.978505 10.937585 8.835501 -7.2887836 -1.0143 -19.763966 7.1678023 3.9443386 -3.1188269 7.385036 19.936255 -10.493452 7.0384116 -16.779022 -2.3595166 6.386384 5.1462317 -3.2781458 5.747206 10.652619 14.278248 22.25759 4.4395666 -15.114822 -0.84093773 7.309009 -32.240604 17.763624 22.391445 4.1874475 14.864672 20.044083 -12.547018 -9.127173 9.306059 13.857143 -0.835459 9.56719 5.940147 25.806213 1.5288008 -12.260246 2.5823388 -0.6839565 7.906846 23.068405 -26.966171 -5.8190503 22.392147 -15.719754 3.036226 8.290214 1.368604 -16.265207 3.5883164 -10.230623 8.957518 10.715815 21.163624 28.791876 -2.4470026 -17.961319 6.4651046 -13.232753 -13.99669 15.430121 -0.8258876 11.798351 18.369473 -10.531078 14.348682 12.728749 19.381891 -1.5191431 3.1039968 -4.485433 -2.2233639 29.49086 9.484314 -19.612173 -23.260159 2.8123608 3.6645925 -9.858257 -2.110516 12.965172 7.904238 -6.0654287 3.6500025 7.7281346 14.455349 7.625823 25.9868 -3.6294856 -2.1671162 -1.5299443 0.15590203 2.1668332 12.8475685 6.6859145 3.324548 -15.366121 -3.3137617 6.376296 7.145576 6.0453453 -9.645018 1.8053231 0.6377237 2.0067809 4.9701533 -9.284196 -3.3406408 7.1316085 -14.946544 -2.7212574 0.96130574 -11.191336 0.058989942 19.643196 -4.925759 -6.4598827 10.454956 -10.767843 7.424 -31.46472 0.57878214 -9.870971 0.45601404 -9.129942 11.094957 3.98455 6.939518 -10.364093 -11.44194 4.0521374 2.1203196 22.541143 -0.63257205 -9.794149 1.4343688 -0.6988232 -3.1038287 7.0896287 -6.743866 7.6207824 4.3503504 4.1284366 -2.9524112 -4.829801 12.127401 8.424025 1.323135 -0.26395613 1.104139 2.5767884 -3.3549314 9.469974 -14.070243 -11.1668 -8.498528 5.611686 -10.445201 -0.25625673 -10.384868 15.519389 -0.98654187 0.27907437 -11.58735 13.180269 -6.5743074 -9.798069 -4.895575 7.1534295 3.707347 5.8904896 20.89472 -6.96772 -11.629196 12.383189 -7.1437726 -5.58534 -4.730308 -8.234024 -3.4934616 15.347109 6.3792906 6.0350704 -4.6964283 9.726695 6.7614574 17.557716 6.296298 12.0283785 -3.2650447 10.081601 -14.817059 4.2510533 3.088336 8.379417 11.360966	1-myristoyl-2-palmitoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 30:0 in which the phosphatidyl acyl groups at positions 1 and 2 are myristoyl (tetradecanoyl) and palmitoyl (hexadecanoyl) respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 30:0, a tetradecanoate ester and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine.
25245331	4.7274365 8.518068 -2.205323 -16.10718 -6.563675 -7.7429404 -5.449139 11.658426 -5.12894 15.54005 15.670392 -9.569868 10.622653 6.3372974 6.818195 -15.123595 7.349223 2.2047815 -23.344088 -9.948899 -2.1256278 -11.841312 -10.192417 -16.937447 -10.237823 -1.1965119 4.614627 29.79395 -10.869394 -12.8449335 -4.686628 -1.3052306 4.418101 4.4760547 19.686544 9.429064 0.48337784 10.951468 -0.41080207 0.14139137 7.398523 -6.000673 -0.8543287 -15.45682 -16.410395 8.200217 2.4022028 2.1529362 -3.7949212 5.9185343 17.916948 -8.207073 17.455572 16.90434 13.055929 -7.377486 -6.079677 -6.9046674 -5.7136827 -13.41847 10.875091 -12.348178 2.3141391 20.395397 -6.1187983 7.679473 6.471923 -7.4063296 16.866203 -1.6210624 9.392899 9.025686 -23.052593 4.75471 -6.0523276 1.9403135 -14.970144 4.823317 8.025744 -9.097256 -11.360196 -2.0863018 -6.39678 5.718331 2.3297076 0.25869074 5.991564 -2.049769 13.750851 -3.972131 -2.9438598 6.942866 17.753717 1.2571644 -3.490967 0.44477063 14.736323 -0.5571577 9.614493 -2.39165 8.853447 0.85042906 -14.294121 -8.378481 -11.728707 6.821071 -1.350243 -5.271402 13.004811 11.312437 -9.906998 3.2797203 -20.39769 -2.4298546 -1.8196349 -4.9108706 -8.939003 3.6115682 12.113842 21.195745 20.265867 2.0733955 10.09257 8.287127 4.254436 -30.624914 18.723864 19.311962 -1.9768288 18.315643 11.852708 -3.7664824 -18.59634 11.963919 18.447855 -3.6367438 2.4672754 6.1529794 35.0987 16.870295 -11.743129 -0.12622125 -3.9027143 14.284555 13.4819975 -43.528744 -3.1841033 10.6737995 -26.320404 4.231481 -8.304376 0.7723308 -30.158953 9.473775 8.425844 -2.2306342 12.488188 25.111038 30.218182 -11.308504 -26.474266 8.933383 -7.7855687 -17.275373 6.6885953 -4.1211486 4.233472 18.479198 -16.921877 5.022583 10.170424 21.4919 -1.5354353 5.461546 -12.054621 -7.932894 24.564123 17.031662 -5.8852096 -11.872246 -0.9031795 2.048744 -14.895349 -3.0069315 14.58807 5.099721 -7.591773 0.94954896 1.6027226 4.187586 1.2206752 27.110107 8.593237 -6.780662 -0.52992964 2.597786 14.499774 0.56412566 1.0634938 8.380745 -6.275411 -0.45054206 11.042339 12.750862 -0.3599382 -2.8388307 4.711872 -6.0733757 8.129222 4.486543 -12.6123295 5.6199617 -0.110450454 -16.761683 5.8604198 -5.4032607 5.971617 -1.0893319 19.150967 -2.4373157 -2.1576695 16.265413 -13.986797 9.108761 -23.598545 8.510211 -6.7271523 4.1108327 -1.7896427 4.629428 1.3829341 6.8375773 -8.111311 -11.701344 7.0238214 1.6219627 10.128804 -12.740409 -8.181312 -15.339975 -1.0641422 7.7455826 0.9098125 -9.694346 -0.5761506 7.0435276 -0.3490656 1.008894 -5.0614877 15.528263 6.1779523 -1.8602521 2.41108 1.8967398 3.6858277 -4.4852824 9.447234 -13.230719 -6.062491 -5.6010027 -2.284276 -18.92163 -6.9890695 -1.2016345 3.652607 11.561271 6.318053 6.084893 9.193867 -6.1334887 -9.07635 -2.7131789 11.271664 3.6814287 3.5492282 15.319469 -0.28681374 -2.4286811 8.369482 1.5499157 -16.235231 15.043301 -15.420526 -4.5736637 13.177471 -4.385701 -1.4907719 -5.3473268 18.568312 13.560057 17.943798 7.927607 9.984216 3.4317048 0.6635508 -11.192327 1.1225806 10.59604 6.3582234 6.0748405	All-trans-octaprenyl diphosphate(2-) is trianion of all-trans-octaprenyl diphosphate arising from deprotonation of all three diphosphate OH groups; major species at pH 7.3 It is a conjugate base of an all-trans-octaprenyl diphosphate.
21575471	4.9121575 6.5389237 -2.803829 -3.5696933 -7.020217 -3.5801902 -9.07457 -0.06000462 3.0218937 9.20604 9.449463 -11.625792 -0.18967167 18.680885 5.710657 -1.1584718 13.729286 -1.9250131 -12.4542055 5.1769714 -3.3976202 -12.610836 -8.473602 -0.93249446 -7.827968 1.662678 -1.9174731 16.922749 -2.8034015 -8.965335 1.2209564 1.3731595 -1.5859132 6.501545 10.228295 2.8025491 -1.9779172 5.5323133 -3.745414 0.6757692 -4.550664 3.035629 15.122249 -7.1704764 -1.6786745 -3.0373287 2.0063698 -2.3060942 -2.2356265 5.5978193 7.947088 -7.4301233 3.8581297 2.0732522 -0.13058099 8.537125 -1.0645629 4.0243735 -1.9137055 -0.97475886 6.081505 -8.739313 -6.033275 12.148072 -3.4678354 -4.1666875 1.8891231 7.528192 -1.0979832 -1.461944 -3.161902 0.9952738 -7.9414725 -2.3795016 4.4355836 -5.4456596 0.041757308 14.27713 6.6071362 8.655212 -1.7394356 -3.2592747 1.4340516 9.221928 2.3371828 -5.12782 4.409358 -6.393577 15.462666 -6.4491677 3.1772246 -2.3981287 -2.8468378 0.5916416 -1.1359276 7.486272 -0.8766876 4.0117173 -8.634971 -2.5209754 -0.71537745 -13.780183 -9.937909 0.44654894 7.87693 5.2423253 -4.145873 -10.192191 -3.254225 7.3193946 -8.461494 3.9607747 0.28227955 -4.1816807 9.998277 -4.1867394 0.6655706 -5.0774407 5.4490814 10.158228 3.9744563 3.72637 -6.3842854 -2.8110242 9.783891 -12.172307 10.843867 2.4971933 -2.9607377 8.420978 3.513249 1.8632108 -10.846313 -0.22859405 11.285547 6.3195944 3.4828796 3.8111022 11.069204 11.026994 -7.9380026 -0.44326413 -1.2276571 5.487431 3.331984 -8.844639 -8.35548 3.79534 -4.4734254 -0.33102095 -2.7880144 -4.2114496 -14.145602 3.2080925 4.054169 -1.3501141 6.543172 6.783622 5.6450124 -5.5642056 -2.5575404 3.8098412 -6.029422 -4.5961356 -7.739926 0.37831303 11.034345 3.2853627 -6.1732044 -5.387764 0.49153543 5.1692944 1.2933888 -0.82227886 -2.0159516 -3.615155 -0.6707625 7.0667434 -1.938429 3.9622965 -2.9512985 3.0590682 -10.562304 -3.2865121 5.517953 -2.3176126 -10.265157 5.816967 1.0008345 1.7309593 8.567928 5.6498294 3.8575184 -6.893281 1.8071786 0.09771977 8.723215 -4.2289257 1.698597 1.803006 1.6143154 -1.4075042 4.53634 9.588311 2.674244 5.168678 6.3786607 -4.8213153 5.8327484 6.0359488 1.4127986 3.8298855 -5.1251817 -6.1114216 4.293058 -0.34151113 -0.55119145 -0.7919431 1.5002365 1.4109517 5.5193353 -8.79907 -5.162009 -0.722895 -2.7670531 -10.365835 2.684771 0.08516931 3.1562507 1.8150039 0.016274437 4.678041 6.4986405 -8.488225 2.9587 3.4414985 3.2838168 -1.3024594 -1.2266275 -12.100789 -6.6347194 -0.98443997 -7.8167677 2.6963205 -6.9482555 -5.3220615 0.69674915 5.790348 -4.22905 -6.271015 2.6843154 3.322144 -2.3207023 0.08929968 0.3782897 6.506471 5.6925797 -4.3570457 3.3333287 -3.700164 -8.027869 -1.6984347 -8.123801 2.8499954 -6.754409 -4.7906933 3.722678 -0.9841708 2.0635731 -1.2134739 1.8046606 0.40375432 -4.4796414 13.988972 7.7789354 -2.5824614 0.22234227 5.5709515 -1.2332556 -7.181279 -13.72916 -5.8625965 -2.4397326 2.8767052 2.2144454 -7.639008 -10.724177 2.5549793 11.07168 3.6759067 2.9511752 1.4777219 14.164322 3.683304 -4.409784 -13.289324 3.942384 -2.7506423 1.202067 8.98719	20-epi-isoiguesterinol is a pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has a role as a metabolite and an antileishmanial agent. It is an enol, an enone, a pentacyclic triterpenoid, a member of quinomethanes and a primary alcohol.
11201309	0.3322854 4.735844 -3.080618 -3.1357453 -6.000898 -7.271951 -5.7065363 0.76579475 3.323813 8.22872 6.2097163 -7.7047663 -2.7116976 11.506504 3.0113034 -2.5180385 9.674698 -2.4541452 -14.967867 4.6327133 -4.3288984 -15.154609 -9.536633 0.014092624 -6.5844426 1.9570662 -0.14349517 13.183465 -1.063929 -9.257614 1.7398214 -4.2736635 -1.5862862 7.6407347 11.096034 1.3811283 -2.6022413 7.2249904 -5.6856356 -0.95859873 -3.4785545 4.404805 8.643938 -6.0682235 -2.5433605 -5.871188 0.4829807 -0.48916945 -0.7175584 7.6005535 7.904776 -5.999715 6.641744 1.185824 3.06301 7.167938 -3.6662402 3.6810791 -1.7732648 -0.13922927 6.592774 -6.09273 -3.3731806 12.491183 -4.0113173 -1.9787593 5.8667016 8.3379965 1.7775912 -2.2409031 -4.831697 1.5860237 -9.585809 0.076845944 4.08363 -3.7320492 -4.1762004 10.814385 4.2995987 8.316021 -3.844241 -0.08689121 1.5384392 8.665503 2.3188076 -7.479505 4.747066 -5.051996 12.766524 -5.466848 1.0132749 1.4786823 -0.87981176 0.3151899 -4.506704 6.5520167 1.210399 4.969146 -3.7343912 -2.314936 1.7392582 -9.642602 -9.655736 0.097447336 7.8047543 4.397215 -2.0989668 -7.878592 -4.2663856 6.83991 -6.9208198 2.0053108 -1.5735828 -3.927212 9.4138975 -4.4711485 0.28357792 -0.46727383 5.173816 8.585009 2.2691927 2.7917933 -4.4419403 -0.5450793 7.3048577 -13.885348 12.587893 3.8321145 -4.529398 8.53704 5.4913197 1.3252629 -10.255014 4.633499 13.423257 3.248333 3.764604 4.0512958 10.724615 10.018707 -3.919096 -0.8701278 -4.0778975 2.8750203 3.7942932 -8.109884 -6.6478806 5.073623 -7.1214 -2.117171 -2.4565237 -2.5313108 -13.318371 4.4884567 2.563824 -2.4635155 7.4684176 4.435192 5.9247837 -6.9037924 -6.2606463 3.1609266 -3.6028042 -5.169663 -3.1027064 -0.9819118 13.507349 5.9255743 -10.475266 -3.42391 1.4102924 8.496891 2.134173 0.6932291 -5.4107513 -4.4408827 2.8761678 8.598903 -2.7927303 -0.51169926 -3.0473614 3.5822563 -10.924678 -2.0473182 3.8814378 -1.3216125 -9.175311 5.4679766 3.359895 2.7956321 6.6582747 6.116334 0.78079337 -2.705825 4.026331 -1.0420456 8.42775 -0.46948007 2.9110057 4.0533953 0.27376336 -2.4435422 3.1808083 11.177063 2.0764675 2.074234 4.4647856 -2.683522 4.786065 5.044171 1.1410335 0.45000088 -1.3422692 -8.766005 2.109386 1.5275915 -0.36176836 -0.37419945 -0.67999953 0.0266079 2.6882718 -6.235919 -3.1631434 2.0560932 -5.469745 -5.5852857 -2.2145035 0.9299038 0.7895463 3.3637545 2.2809591 2.6148703 3.7085977 -3.9518623 2.042638 0.448086 2.682514 -0.85767174 -4.8896375 -9.521491 -3.9577365 -0.6251913 -6.3036375 1.9176679 -2.605108 -4.338716 -0.06990496 1.5526034 -5.4589305 -7.3758316 5.3123193 2.5543323 -2.8120673 5.064559 0.29570723 4.768371 4.9855356 -2.838511 0.59790576 1.0357687 -6.579266 -1.6903918 -5.656462 0.5180907 -4.1774907 -1.2997379 2.8628104 -1.2961134 3.9932723 -1.4870609 1.5762149 -5.5562367 -2.857502 6.698698 6.6303973 -2.426591 0.51443386 5.263793 -0.78408027 -4.012165 -13.255321 -2.1184108 -1.2019606 6.1549582 3.6314044 -5.9132094 -10.42164 1.3209896 10.7700405 5.321811 3.5507765 -1.7505504 14.383639 -0.992646 -4.425898 -13.340787 4.591336 -3.1011472 1.1701535 8.592282	Leucosesterlactone is a natural product found in Leucosceptrum canum. It has a role as a metabolite, an angiogenesis inhibitor and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a sesterterpenoid, an organic heterotricyclic compound, a terpene ketone, a terpene lactone, a butenolide, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
493319	-2.2850747 5.6003823 -2.4852824 -3.0185509 -0.091857046 -14.095331 -3.4329948 1.338749 4.122535 3.2283483 6.0184226 -9.077657 -2.4264886 13.506011 8.462746 2.4126513 7.60209 -2.3599272 -19.492094 8.364654 -4.479302 -12.432716 -3.5709665 -6.2402086 -2.057361 1.1177921 0.92954993 11.199748 -0.1782013 -2.560793 2.4557426 -2.8686495 5.717746 8.102279 7.2299666 1.5746702 -0.5129072 4.9770317 -1.1541508 -3.944873 -8.033823 3.5460947 0.39846474 -5.4688244 1.7312372 -4.074703 7.7923408 -2.0691905 0.47324955 15.715745 7.981678 -2.4102643 6.5822325 2.8049366 4.0481386 3.8640218 -9.833149 1.3626367 -3.7735972 -1.45775 -1.5008446 -5.186196 -2.5771093 4.8728566 -2.3545787 -4.197325 4.3881764 4.917304 -1.8916413 0.32753968 3.3481255 0.49436575 -2.7947376 2.9228919 -0.28148896 -7.9101415 -13.311324 14.838211 9.172572 6.719011 -1.5339016 -6.815462 -1.1013194 -0.0068519767 2.0436904 -3.2348058 2.5627224 -3.5674524 12.826779 -5.817775 -0.6285958 -6.2310762 -1.6217909 0.6787652 -1.0095391 0.8809359 4.580972 1.8110608 -5.068763 -2.5578022 4.840449 -9.138106 -13.34073 -1.8397173 11.685227 3.4920604 -2.5391355 -3.819114 2.232193 -0.36764562 -7.226915 -0.081619695 0.681326 -1.003364 14.356888 -8.297437 -0.24987543 -0.6105208 6.45814 8.946372 7.1400843 1.4327588 -9.444782 -4.8585796 10.097526 -14.148833 9.148556 8.588525 -10.07778 4.990666 0.9096883 2.1739702 -12.589271 3.0242963 17.943409 8.459078 1.9801551 -4.4794846 8.322608 12.502133 -5.09002 -1.7487628 -0.5293775 5.3953304 15.4765835 -8.426722 -4.3418136 5.6271887 -11.725853 1.6245737 10.792696 -0.98262453 -16.824577 3.942595 -3.379609 4.740935 14.286716 3.4758127 3.6229877 -9.566892 -9.642846 0.5243782 -3.4625678 -3.2436476 8.125372 -3.6488023 21.1415 7.002866 -7.080632 -8.045767 1.2568356 6.0319 9.647834 -3.4979951 0.19988127 -1.1803629 6.582969 4.7932987 -4.6012 5.949893 -1.236733 -1.2630751 -14.365825 -4.0864334 3.5424795 -3.704332 -1.7677987 -1.7766012 0.68685687 1.1458234 5.112791 1.0985153 2.0955002 3.90655 -7.098478 2.870225 5.847387 -2.4463336 -0.8991133 -0.41756234 3.1108787 -8.826561 4.6220946 8.816274 2.1263535 -1.4186265 -2.105437 -2.6384256 4.58236 5.1630125 0.6864865 4.2942133 -3.230386 -4.3663106 0.8392779 4.5082655 0.01671236 3.5745053 -0.33694953 -6.2066827 2.87428 -10.165261 -5.351243 2.7921603 -6.913213 -6.9571967 1.5666847 -1.6716669 2.5406678 -4.2384734 6.909412 8.548896 5.280453 0.12149058 -5.325524 0.43533972 0.31207532 1.8336298 -4.1751227 -6.863588 -1.7199514 -7.257566 -6.770529 0.75244796 5.77682 -1.1580378 1.896887 -2.134251 -2.5420089 -1.3559833 3.695798 9.111497 -1.5334382 5.523083 -1.5936273 2.901896 3.0281236 -12.076178 -1.8904568 -1.7534198 -3.7049975 -7.4299245 -3.9136963 2.3697493 -7.888888 -1.1712383 2.592586 2.289787 4.075137 5.243762 3.9623058 -3.8049376 -0.6761723 10.178318 13.964495 2.2461917 4.7303762 2.88354 4.30114 2.0372694 -9.892186 -8.272086 -3.95235 7.199134 9.580021 -10.540985 -1.2641525 -3.0832014 12.206714 3.4944453 -0.14555544 -2.810683 14.045239 -1.2566819 3.0184965 -11.611127 4.2256427 -6.662895 4.965561 5.630427	(+)-taxifolin 3-O-beta-D-xylopyranoside is a flavanone glycoside that is (+)-taxifolin substituted by a beta-D-xylopyranosyl residue at position 3. It has a role as a metabolite. It is a beta-D-xyloside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative and a tetrahydroxyflavanone. It derives from a (+)-taxifolin and a beta-D-xylose.
25043	1.0844884 6.661571 -0.9320663 -3.1392157 2.5730214 -4.97976 -6.604364 3.7828667 0.14777827 1.2676957 6.8610477 -5.9548893 -1.0870925 4.6089907 2.084352 -1.8741057 -0.9033263 -0.86252886 -7.1313314 2.2592828 -5.8014717 -3.4817343 -2.51339 -2.6099052 -3.2790585 0.17230213 -1.5543265 2.6486628 0.38498348 -3.4268432 -0.9976398 -0.6048577 3.173708 2.708677 1.2067537 3.913858 0.73133105 3.8061213 2.168426 -0.7448069 -2.4684448 -2.4292915 -0.5921869 -1.6035572 -1.2129811 0.5833599 5.7414927 -3.4928384 -1.6289204 0.9203515 5.276478 -0.6802442 3.5353289 4.3109045 2.1456199 -0.087168016 -0.15410563 -1.9129725 -4.892043 -0.34146616 1.2503493 0.013101183 0.90024114 -0.3495083 -0.9668902 2.0867465 2.1586568 2.8188105 -1.3945185 2.1709335 0.7858146 -2.682775 -0.38177192 0.021972582 -1.811201 -1.4113032 -0.7978994 3.6060534 7.8799787 1.6650742 0.12585455 -4.6545134 -0.31351304 0.7012811 0.18841581 -1.5611229 -0.3680763 1.7545294 3.996143 -0.42600462 -1.2426891 -2.806663 0.03806396 0.035591427 -1.1930939 1.4889455 0.90385884 -1.3678731 -2.6528788 1.1908276 -0.33082882 -0.6387212 -4.1976657 -0.85897076 -0.08952773 -0.08248858 1.3341368 -0.9807466 2.9112155 1.4040436 -5.101568 -0.8826182 -0.9801905 -1.8304402 3.1513119 -1.9678874 -1.507781 0.5458559 2.3180676 3.7801728 4.263314 -1.851624 -6.167593 -4.4682403 4.980288 -1.9119918 5.504564 2.2137387 -1.0669953 1.1554698 -0.657561 -2.2063406 -5.258133 3.8437994 4.0448775 3.0766292 1.1644263 -5.5336676 4.3313746 3.308575 2.5115917 -1.3968065 0.24049592 3.3370934 5.39804 -2.9776514 -2.001885 6.5203834 -4.5745587 -1.5021986 4.5538564 -1.9685744 -5.6487823 -1.0486706 0.061075196 -0.77287585 4.1815453 0.9525956 -1.5473604 -1.7475994 -0.10779099 -0.34576786 -5.869894 -0.75180197 2.6050608 -3.982301 7.593594 3.5973558 -3.4143913 -3.4707747 0.525288 -0.9215003 6.2024865 -4.48751 4.220823 -1.5512022 4.804969 -0.7856303 -1.1943761 2.2791634 1.0849626 0.07365316 -2.0242357 -2.5545754 2.209049 2.0067081 -4.5556564 2.7044115 -0.0034035947 -1.7294158 6.147736 0.71984553 -1.9420419 -2.2469702 -5.986468 -1.954186 -0.000101685524 -2.6573524 -0.6361555 -1.3186216 -0.29878587 -5.105814 2.5804677 3.578072 0.17334345 0.6196337 0.3961269 -2.401973 4.601081 2.8941073 -3.1322727 5.574382 1.5670211 4.905316 2.0559096 0.4801771 0.11695224 1.1150148 -2.6951845 -0.75903034 2.0591335 -8.03161 -4.166341 -1.8914087 -1.5707299 -2.3567865 8.009341 -7.287287 3.3787272 -4.6108613 0.37322077 5.4937077 2.3206592 -0.17539033 0.22141963 1.2573855 -1.3855704 1.8509165 1.9321854 1.7248557 1.882401 -6.0752664 -3.8593652 1.921739 0.23316804 -1.4688816 5.4097295 0.5873304 -4.34108 0.16527888 0.70103943 4.2794933 5.83578 -2.302968 -4.4744015 -1.7681587 2.8125632 -3.1273131 0.68872374 -6.827282 0.9879266 -1.374469 -1.2499318 4.938189 -3.7493868 -1.1607442 -1.5709524 1.5530405 1.6003662 3.703873 2.6234002 0.26454026 3.6434977 5.3552203 9.191403 -4.2702107 4.3683443 1.7142241 0.015395027 -0.19665442 -5.10143 -4.028065 -1.5244976 3.5456274 2.8083951 -1.3258927 1.5096191 -1.6047298 0.81737036 -2.1741698 4.1892347 2.9618921 2.1707947 -4.11132 4.3251715 -0.31367144 0.5848013 1.3871391 -0.26779783 0.59003335	4-chloro-7-nitrobenzofurazan is a benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at position 4 by chlorine and at position 7 by a nitro group. It has a role as a fluorescent probe, a fluorochrome, an EC 3.6.1.3 (adenosinetriphosphatase) inhibitor and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a benzoxadiazole, a C-nitro compound and an organochlorine compound.
71728452	-0.08335808 8.816478 -0.41271845 -2.104332 -2.0433965 -9.915268 -1.622237 3.4200816 -0.34362954 1.4552138 4.822781 -6.7744827 -1.7071006 2.615329 -0.6178568 -0.2603344 -0.5217341 -0.9849868 -11.817476 5.840788 -6.874713 -6.962466 -3.8272574 -4.2251735 -4.613163 3.0277212 0.6903067 3.287308 -2.2910857 -6.1792827 0.47285557 -1.9236097 0.11851598 5.0349336 5.7531915 3.827128 -1.197464 4.667445 -2.4175599 2.2263274 -4.6803155 0.9708696 -2.8609054 -3.226819 -5.6554985 1.8903799 0.87596947 2.1623704 -2.501601 3.6446943 5.9160976 1.4860597 1.4791051 2.7034388 5.0293484 0.029297695 1.4817942 2.3797016 -2.7714818 -4.2897286 0.29740033 -6.3237495 6.422145 7.6109114 -2.6849918 1.322924 3.6186674 0.59269357 -0.4625817 1.7218506 1.773757 5.457722 -6.1225863 1.1786618 -2.3946059 0.33996296 -4.6740675 2.45858 0.7663064 4.436861 -2.9995785 -3.6759102 -0.26384848 2.3580003 1.0037906 -4.6337366 4.210158 3.5792298 6.487251 -0.3623365 -1.8029974 -3.5442119 0.49713427 1.1071705 -0.024604693 4.1803036 3.080458 -0.3799582 -1.1414194 0.8060877 5.659097 2.1762407 -4.620967 -4.0615892 -0.26279277 -4.456353 -2.345366 3.5976696 0.122985415 1.5532738 -2.3584964 -4.7470636 -3.8995922 -0.053333845 3.8649087 -1.6016539 -1.744621 1.7806463 3.4335644 3.7530205 2.7521617 2.1964788 -9.419796 0.5675655 1.6536071 -2.811967 6.532787 8.087628 -3.0620434 1.9931843 4.2054415 3.633387 -5.281879 3.8449821 8.488404 -2.1079667 0.5925495 -0.527241 10.010941 0.7352662 -1.3625621 -0.95054364 -0.4429011 3.8345792 8.966222 -8.036991 -1.5535351 5.8189826 -3.4193428 1.7315634 3.4412107 -0.0519592 -8.769551 1.6272684 1.0886679 3.5762982 6.797624 6.0568156 6.1885796 -2.7546127 -4.359389 0.26311064 -4.114355 -3.0390556 1.8267734 -2.2533095 10.082576 0.26307714 -2.474136 1.0312175 0.8466631 6.213213 3.7855873 -2.3521657 -2.9629598 -0.12736025 10.633017 5.8136077 -1.8773539 -5.8174877 -1.3903811 -1.9925125 -6.022848 1.1637522 4.63072 1.5603652 1.2422446 -1.5477444 4.045435 1.885456 3.895803 5.5316725 2.8309937 -3.3135614 0.28587368 3.0679774 3.0797486 1.3767502 -2.096323 -2.7554889 -3.9587584 0.8104261 4.385491 2.3128886 3.7725923 0.6696032 -0.29459292 0.4083409 3.8363645 2.4940276 4.616892 -0.85481226 -1.1184367 1.846088 -0.21717796 2.9484534 -3.0633852 2.4328177 6.9867153 -1.4672959 -3.3443115 -0.3253891 -0.8618401 3.9039633 -6.230314 -2.0562277 -4.2534847 2.5114512 -4.0772114 3.5146468 0.5552362 4.5760264 -2.9762387 0.51016605 1.542758 -3.2150698 3.4104161 -0.9406165 -3.4767792 -3.1100936 -0.14630829 0.39972776 1.166654 -1.4622183 6.115685 -0.5927844 -3.65789 -2.2916877 -0.5298161 1.2180244 4.211449 2.0065188 -0.29664606 4.077506 -0.3888943 0.698841 1.4921248 -4.764619 -0.8993668 3.0255728 1.1846032 -2.9103873 -0.13407509 -0.9675231 2.2934299 -0.0005017668 4.261404 -0.56049556 3.7100797 -4.6656504 0.9989059 0.47317836 -1.1868654 -2.5957239 7.405472 6.0997787 -1.8542423 -5.8538694 0.2942269 0.44860858 0.95804715 -1.8867723 -0.6222326 1.504647 6.981587 -3.3116202 -0.45340043 0.63469815 3.9975147 0.5579758 4.352331 -3.7948449 5.5866137 -6.7014475 -1.50228 -5.427039 -3.851009 1.818262 4.245583 3.5699944	D-glucosaminic acid 6-phosphate is a carbohydrate phosphate that is the 6-O-phospho derivative of 2-amino-2-deoxy-D-gluconic acid. It is a gluconic acid derivative and a carbohydrate phosphate. It derives from a 2-amino-2-deoxy-D-gluconic acid. It is a conjugate acid of a D-glucosaminic acid 6-phosphate(2-).
46173227	1.2146261 5.852227 3.1826265 -0.5259986 0.071889706 -11.227777 0.563401 1.7014183 5.9632053 2.8648434 1.513492 -3.5013535 -5.491408 4.5960298 1.9352317 -2.3073456 2.0658822 -3.1482687 -11.870134 5.897625 -4.913992 -7.978992 -6.81525 -2.4407568 -6.1249914 1.3762957 0.5186049 2.7213142 -0.09275228 -3.0373921 -0.19497819 -0.9058319 1.5776241 4.465218 9.481715 0.78274536 -1.0631514 4.8838634 0.31110042 -0.12882745 -7.1289287 1.3429153 -1.3580247 -0.6158737 -2.5478475 2.0799983 1.3205131 2.08461 -1.4351732 7.6187525 6.096118 -2.2047093 5.404125 0.6334298 7.853748 -0.6096371 -1.3756589 2.7173607 -3.5812995 -1.8371712 2.7507865 -4.119048 0.8388981 2.9838088 -1.2322359 0.50829256 1.8454555 1.775404 0.109908134 -4.5509167 0.64938796 3.3119485 -5.370527 1.9055194 0.23700355 -2.368555 -8.585235 5.1580224 -0.6828244 0.6632645 -2.9427948 -5.124454 -2.8084319 -0.30340827 1.2230158 -0.52012265 6.6890264 2.2927148 3.8591695 -1.3255564 -0.58208257 -0.42363197 0.18964498 -0.21285637 -1.902787 -1.1416898 6.5831294 1.490581 1.2478659 -1.3989772 5.383509 1.0632794 -6.7208695 -0.95598924 2.262651 0.8110302 -0.022755206 0.5618329 2.8621283 2.5561297 -5.2933664 1.2656746 2.3175986 -0.77777195 8.569142 -3.1191413 -2.0717926 0.14763212 5.6621046 3.2781699 6.745038 0.5905517 -9.444324 -0.91396284 2.3559341 -9.154576 7.7385573 5.0904264 -4.977065 4.77617 0.58296967 2.111974 -5.8278155 6.8375635 10.876691 2.4473138 5.8869576 -1.8676684 7.916316 6.3256173 -2.9288075 0.21281882 1.3118696 2.5722091 11.307839 -4.1321073 -3.1038563 9.187941 -6.262075 1.7255256 5.9301972 2.2247849 -6.623135 -0.49252832 0.19818261 3.7457206 8.956155 5.747981 8.926388 -2.2055674 -7.423466 2.2335937 -5.1199613 -1.2571683 2.924521 -2.8824692 13.355288 2.8357253 -6.274598 0.1134917 4.9111233 6.7417607 4.291304 -2.3366551 -1.4962347 -0.0478739 7.045467 5.4513383 2.136831 -0.45119774 -5.158757 1.5391853 -5.0750775 -0.99190456 0.29419822 -2.5152974 2.7097125 -3.898242 1.5762054 -0.55781484 3.2440708 4.7313404 1.4120244 2.8338752 -2.1023824 3.347351 1.7487241 0.22933206 -1.5322547 0.3064172 -1.7959812 -1.3670229 4.2074757 7.2979016 3.3526828 0.9129898 -1.2077323 1.2892195 2.3138282 6.0312023 0.9309813 -0.9646126 -4.374239 -1.2234639 -3.1988928 2.3816998 -0.5676987 1.5789093 4.458028 -2.3223119 -2.4462657 -2.5108552 -0.5697171 4.809129 -1.684331 -6.3515406 -3.5216756 0.18874332 1.6152067 0.49347126 -0.34509784 2.5291884 1.2503902 1.6447858 -1.0187098 -0.5742658 6.8378153 -1.7068342 -5.0931773 -2.759023 -0.9039528 -1.2328321 -1.1207441 -1.6669371 6.1392794 1.3566701 -0.17729707 -1.7815181 0.28483596 -1.1570928 2.0893195 1.1302817 -2.35466 2.0515645 3.6341496 4.600486 -0.34480911 -7.5571504 -2.9334273 1.3553317 -2.9972363 -1.9499911 2.2706795 -0.29685706 1.9379922 -2.3824055 2.9643679 1.0203799 4.030758 -1.0044239 0.37671822 2.1086736 2.1260655 -1.5890212 8.275598 7.44676 0.4957074 -5.656004 2.5024254 3.4975126 2.6603293 -3.2370443 -1.4413621 -0.93065023 4.7890344 -5.097111 -1.8576288 -3.3743665 4.646172 1.4282475 2.854506 -1.7319791 7.5474834 -1.489289 2.217852 -5.948146 -2.1707835 -0.028775781 4.440758 3.0325093	Alpha-L-galactose 1-phosphate(2-) is dianion of alpha-L-galactose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-L-galactose 1-phosphate. It is an enantiomer of an alpha-D-galactose 1-phosphate(2-).
5312508	2.7932134 6.69842 0.7094167 -4.7767806 -1.8707609 -4.2806845 -5.242769 0.54486 -9.289937 6.5343475 11.013827 -5.6056833 4.1022143 1.6621654 1.7748559 -3.2596617 4.914711 5.29537 -9.926278 2.4185648 -0.17905839 -0.8946818 1.1454592 -7.573113 -4.4295835 4.563006 1.5428555 9.625002 -4.023303 -5.4549103 -0.13699302 -4.9720273 -3.088351 4.205906 11.450685 6.7492523 -0.29237318 8.307978 0.22431466 5.4188857 1.5236511 -7.659096 -1.8064443 -1.4232388 -7.660262 2.7170281 -0.108053744 1.6576959 -2.676795 4.0013237 7.2741127 5.23227 6.4828157 5.8582606 2.095992 -4.6307564 -1.7657841 0.8033122 0.50636786 -4.008372 0.59148693 -8.507798 -0.7662942 10.8273115 2.402794 0.9327972 2.0106678 -0.03959459 4.3319116 -8.874212 4.1365547 -1.7316566 -3.264378 1.0228163 -0.5210651 2.5502365 -2.4959342 7.242689 3.953328 1.8661754 -2.88401 0.6464468 2.3020637 9.875531 2.2016892 -0.6097612 -2.0828629 -0.580095 8.958853 -7.8021894 1.9430935 3.0656402 7.5536823 -2.330318 -2.0231116 -0.81296146 -0.8851895 0.91190153 1.3757112 3.3742268 3.4554904 0.5848371 -4.9743395 -0.87584555 -7.025011 5.4293337 -0.912898 0.9371942 3.9858127 6.3914685 -3.980806 1.2901006 -9.936362 -4.956774 -1.4328419 2.0851707 -6.4802155 7.277245 5.307251 7.8854923 11.705666 0.32564875 3.2501097 0.7462783 8.421733 -16.03652 8.092489 11.721775 -4.6889367 9.216748 8.485653 -6.9651017 -4.069363 1.9579183 7.165892 -3.6302233 3.5616028 0.19123589 10.60236 4.0010495 -2.5965843 0.13064298 2.8728204 4.115873 7.6239543 -13.383146 -3.8793278 8.599536 -7.002826 -0.9323118 -1.0285597 -2.4227743 -9.495355 2.2324162 -2.2046142 1.3951869 0.28369325 7.646758 12.634842 -3.0504487 -9.76623 5.258915 -1.2992625 -4.2137036 8.32597 0.91005135 2.2135174 9.316985 -3.117195 4.791249 0.2750133 5.947352 0.03284504 3.6695623 -0.036355153 2.2036512 10.534681 2.5830452 -5.974789 -3.9388986 0.5074 2.2873542 -3.9762793 0.10517051 7.1010547 2.0313032 -4.1002135 -1.5038202 3.6968498 6.212435 1.9686991 9.063484 1.0598972 -1.6743351 2.3876793 5.182493 6.1186037 3.805462 5.6024036 2.397904 -0.42099229 1.9446088 1.8206234 0.20235637 2.699429 -4.888431 1.0247561 -4.610055 2.7113967 -2.2624254 -3.3576524 3.114506 6.9227314 -8.677669 4.6509542 -3.6508813 0.7802384 -6.909031 5.396738 -3.8668668 -3.6972654 8.994773 -5.985551 3.7046955 -14.322924 4.723048 -7.246669 -1.1885607 -4.628122 4.565115 4.7665777 1.2133621 -1.0686471 -5.1015043 2.4658687 0.8603683 8.983638 -2.4610872 -7.459241 -5.4845276 -2.5792303 -1.2571906 1.3841484 -1.5250827 -0.704487 3.5353677 -1.635787 0.41323903 -4.0822225 10.722323 8.332365 1.4473729 -1.8495338 1.6664748 4.1462555 -5.055318 9.035736 -1.9485863 -8.352872 -5.726385 4.202013 -4.4997425 -4.22486 -3.5901628 1.4472679 1.7410895 6.366722 -4.171996 7.5595107 -2.348065 -5.0389915 -1.7635232 0.3992743 2.5586874 -2.4314992 11.2720375 -1.0743937 1.9640573 6.676915 -4.613613 -6.721457 6.157934 -2.1706073 1.9012154 6.19286 7.0374207 1.289674 -4.358452 6.2785444 6.7577505 4.3726573 0.9016832 4.5443735 -1.127586 3.6608982 -1.1442869 2.386015 0.82146716 1.1278762 1.7684858	All-cis-octadeca-6,9,12,15-tetraenoic acid is an octadecatetraenoic acid having four double bonds located at positions 6, 9, 12 and 15 (the all-cis-isomer). It has been isolated from Lithospermum officinale and fish oils. It has a role as a plant metabolite, a Daphnia galeata metabolite and a mouse metabolite. It is an omega-3 fatty acid, a long-chain fatty acid and an octadecatetraenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z)-octadecatetraenoate.
46926194	5.5627236 20.649342 3.5271103 -4.339396 5.3358974 -26.621967 -5.0374646 14.365216 7.4160576 16.29843 13.8055525 -12.610345 -1.5177894 11.096576 8.959524 -8.168418 9.687074 -1.9850266 -35.055096 16.482327 -20.384586 -21.006227 -21.319504 -13.469925 -16.483593 7.609204 3.0493567 17.883104 -6.2190585 -15.661833 -1.2263737 -0.71448064 4.8543878 16.233847 19.590773 6.5313168 4.4051647 19.816448 0.80005 2.2540638 -13.146015 3.944183 -1.7577946 -9.023087 -17.110405 -2.08677 7.936245 -1.4809195 -3.6519399 10.590386 21.471355 -2.8868828 14.1962185 9.805472 18.94579 -1.4246973 0.9470645 -0.3247721 -9.260879 -12.769184 8.402556 -12.696868 10.114409 17.193312 -7.5319633 -1.9941591 5.741499 4.925503 4.5982423 3.678664 -0.088419944 9.2636595 -22.63354 8.736767 0.9602751 2.056773 -17.075975 10.243454 5.061415 8.940981 -7.994307 -9.408226 0.21721289 9.61376 2.7625794 -4.7673364 13.196272 5.2840204 15.730264 -10.106684 -4.036997 -2.6863596 7.384393 4.25186 -6.341548 0.18316032 13.363646 -3.093494 2.8395617 0.7610727 8.917353 6.6597304 -12.965882 -1.8817667 3.235234 -3.2645946 3.3501866 -2.4311984 5.5837717 21.173758 -16.881453 -4.7606487 -11.325943 -2.1163821 16.942198 -2.89067 -1.6521864 0.71623796 13.990471 12.987323 15.882881 -2.3486707 -26.48923 -0.7524244 12.975215 -22.957514 30.008585 14.362536 -5.697729 21.789145 13.174159 3.6322951 -19.495266 20.73842 30.28806 2.1711597 7.199704 0.7073283 26.057287 18.4704 0.031882957 -6.411485 4.693567 17.368347 28.378366 -22.203394 -7.4321156 25.39002 -24.218285 3.9406483 17.676832 -1.3054801 -25.56069 4.7339463 -8.424207 6.858652 21.464092 20.975042 22.943213 -13.239052 -13.730137 0.22100946 -22.7897 -9.6868105 8.769946 -12.073773 33.053135 12.001858 -18.46775 -3.9882002 6.2060924 11.158614 13.890144 -6.7822666 3.2921205 -6.845273 23.610672 9.013919 -1.0289778 -1.2225088 2.043795 -2.5589726 -8.170479 -3.383414 16.737535 0.7947975 -6.459364 -2.781125 2.3497202 -2.4170723 18.566763 9.659538 2.8693566 -4.2415886 -4.499727 7.7078285 5.8459077 -4.121736 -2.338094 -1.6511539 -7.7523766 -13.123802 12.381884 18.045727 2.8773181 3.9456098 4.5094 -5.904128 12.838092 14.118677 4.9666357 6.6393843 -0.15047501 2.7645464 2.2488854 12.736759 -6.7426667 9.717546 12.064416 -2.7695694 -1.9498742 -12.123412 -7.8616495 7.968911 -16.432373 -11.91686 -6.363506 1.9800462 3.4216692 -2.3529282 1.2707323 14.283209 -4.8431807 -6.5138597 -1.2885766 1.9696275 18.2934 -3.4915836 -5.2777925 -8.051997 5.878395 -0.05070859 -4.7833753 -3.9913049 10.338216 -5.3490896 0.6743824 -9.999929 -6.792831 -5.611176 14.70133 9.595931 5.109454 1.7044773 -0.9778249 10.165306 5.1409426 -20.849619 -4.476622 -2.9636703 -6.0662346 -8.747271 -6.3196235 -1.8522367 4.4754233 -6.0792646 9.071939 1.7535043 7.6512365 -5.7400603 0.5030166 7.3172965 11.521923 -1.9449325 24.539265 3.7879775 -2.4786253 -10.940562 -1.6209484 2.4645762 1.3465667 -7.0791693 -7.6740127 3.1451168 12.281913 -12.075274 -2.6664617 -4.9353447 8.978348 -5.1857166 13.4088125 -5.9578547 18.060768 -6.143099 1.4932995 -19.202065 -0.5136576 7.599018 6.533956 8.574359	2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-(1,2-epoxy-1,2-dihydrophenyl)acetic acid. It is a conjugate acid of a 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-).
51351659	3.181283 12.293429 -0.15697268 -0.78394055 0.98843247 -17.637587 1.8947637 7.544436 12.865612 4.1992273 6.0747705 -7.370467 -5.6152606 13.043947 3.001769 -3.1250632 6.4664283 -3.819513 -24.903543 12.074713 -9.922978 -17.079245 -12.560609 -4.7721605 -10.392027 0.9410225 0.6026448 10.801837 -1.7375284 -10.54072 0.30836138 -1.559791 3.3687878 9.912436 16.648195 3.6851065 0.36868837 10.2067795 -2.550938 -1.681722 -7.9521313 6.2661066 0.40745628 -5.5156255 -7.390676 1.0114492 3.573185 2.456595 0.6281222 8.833029 13.243244 -5.976506 9.192148 4.9966865 13.707519 -4.7036543 -3.5272794 0.8586235 -8.686467 -3.0848174 4.6438227 -3.8154373 3.884748 7.2432075 -6.224831 1.5524187 4.3623853 5.4364448 4.2703943 -5.6446443 2.2677698 5.033559 -14.922285 3.5703082 -0.7463841 -3.7599592 -17.959549 9.738496 5.092112 5.363846 -9.023135 -10.170157 -1.1733447 3.813731 -0.03427297 -3.528677 11.835626 3.811565 10.0510435 -6.371757 -3.8234525 1.6223264 2.2964516 3.3638473 -7.637882 1.7769015 11.497585 -0.36611533 3.2764623 -2.98924 6.9785075 -0.14708677 -14.543012 -1.8504133 7.1625957 0.00020955317 0.07084209 -5.0791326 1.8633403 11.447551 -11.263616 -0.3399026 -0.4593174 -0.47903028 15.437318 -4.885814 -0.85827255 0.88673854 10.873158 6.990638 11.595927 0.59571236 -17.234154 -3.6723604 9.549893 -19.502163 20.161661 9.634295 -5.3994827 12.686345 4.9092326 4.123946 -18.122864 15.934288 22.411062 2.79576 11.304591 -0.31517723 16.824923 17.035261 -0.83449244 -3.6279259 -1.0076833 6.9686007 22.229055 -8.261562 -4.22117 20.830204 -13.524285 0.563541 9.774275 5.019119 -19.745869 -0.09557401 -0.30698785 3.287948 17.25833 12.12169 14.7957535 -7.3686194 -14.260716 1.4232893 -18.26919 -2.2906706 4.894681 -8.736034 23.875242 9.352847 -15.124904 -2.392246 8.605056 10.262983 9.558047 -3.8896427 -2.3296764 -3.9802597 16.673473 11.920196 4.548974 2.244576 -6.165048 2.6247606 -7.538146 -0.65308285 3.1139991 -4.6753564 -0.29696664 -3.435793 1.9669013 -2.4000041 8.757744 8.111743 2.987283 0.78155494 -3.84376 5.513493 2.2467449 -3.055955 -3.5198379 2.0893483 -4.533075 -6.419246 6.6022778 13.434728 6.9372826 4.6103177 0.6726123 -3.1375887 5.1176267 9.598303 3.9494753 -0.6588036 -5.89927 2.7873957 -4.3081517 6.332062 0.13701981 3.6134298 5.076645 -4.079602 -3.9804578 -5.9846916 -5.1483097 5.083499 -7.1818695 -10.859232 -6.2296877 -1.9031622 2.1691146 -1.3821006 0.017838523 6.4169083 1.0405959 0.42101228 -3.3980527 -0.5871048 10.483767 -2.084111 -7.491836 -5.9754286 1.5344194 -4.5869555 -4.6488204 -4.487017 8.500696 -0.71502703 3.8292413 -3.2622108 -1.8915073 -2.6533306 5.92609 5.63167 -0.005901456 3.4279938 2.03538 8.95269 0.68133754 -14.440412 -4.433364 0.9592105 -3.876377 -3.3260453 -2.0706847 -0.47801185 1.2440273 -3.6789732 3.374753 2.253202 6.063689 -2.3500216 2.3156428 2.4254985 5.4437246 -3.0602062 14.852225 8.475218 1.3672234 -9.402097 3.5483835 4.994002 1.0039421 -6.9387503 -3.7294493 1.9503796 7.8219547 -11.231921 -4.114851 -5.374751 8.968237 0.4894097 4.14612 -6.3048215 17.24922 -6.7562723 2.122846 -13.454541 -6.130964 0.54431486 4.37381 6.6747146	DTDP-4-acetamido-4,6-dideoxy-D-galactose(2-) is the nucleotide-sugar oxoanion which is the dianion formed from dTDP-4-acetamido-4,6-dideoxy-D-galactose by deprotonation of the two phosphate OH groups. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-D-galactose.
36431	6.2832503 11.221148 -3.8131797 -4.2260303 -1.5386217 0.23626342 -12.306084 4.340648 -4.4832096 4.895282 8.590126 -9.406087 -3.3564622 12.103487 -1.7486066 -0.25711346 9.484467 4.9242034 -5.861294 5.2857823 -5.6319456 3.101189 -11.771691 -5.4516616 -3.5479345 -0.18527728 -1.0851988 11.993287 -5.073212 -4.2761893 2.9310305 0.5222393 -0.33609515 5.839093 5.574086 -0.3026999 3.139459 5.7257366 -3.0465462 -2.2356875 -6.1415777 -2.2079797 8.192416 -0.7053748 -4.9252872 -0.29746145 5.2438474 -7.060344 -2.4650817 -1.7109474 7.4475636 -1.3933771 1.7036601 0.5393846 -5.5193195 2.6736934 -0.7322398 -0.25060347 -5.471259 -2.375375 4.742052 -4.806563 -2.7789726 9.400638 -1.2069731 -0.24278833 -2.1912112 1.4770817 0.046366274 2.9245908 -1.13617 -1.2193065 -1.989836 -1.7912436 1.9114232 -1.3937389 2.77928 13.949514 8.819828 9.08882 -4.9826307 -5.610904 2.0334625 9.132922 1.5287489 -6.3027096 3.677884 -1.961951 16.627522 -9.274399 -0.75952536 -2.6333776 -4.061241 0.33981857 -7.9831414 7.4382234 -7.2705894 -0.9045194 -4.2450523 4.6346416 -1.7900956 -7.5451746 -8.67395 -0.8126076 1.7583628 4.1464014 -0.69422394 -5.311679 -3.8134146 8.688629 -3.5764368 0.043995082 -1.3423045 -1.4870269 11.930856 -5.389947 -2.155049 0.59907854 6.0292845 7.767754 0.30867785 0.76517695 -9.28812 1.2408533 8.229362 -9.088542 12.798402 6.675251 4.20474 7.9727488 4.8636837 -1.4195837 -13.670426 6.2238626 12.451396 2.1510372 5.1238613 2.0243444 5.9010477 7.4708323 -2.5808086 0.08220227 4.001083 6.7866507 3.8698616 -3.861175 -8.861754 10.736173 -4.6485395 0.9276628 3.8890667 -1.4006457 -6.3284235 -0.26970458 -2.549587 -1.7544812 3.1960845 3.7204385 6.325277 -3.5279443 -3.360404 -1.3246357 -16.192047 -3.905826 -2.6655593 -7.785543 13.005223 4.27717 -1.1394184 -2.7698333 -2.674492 -2.735484 6.6013002 -3.8266168 1.0864457 -1.7065953 -1.5680462 2.8086689 -7.437885 2.3823993 3.488772 1.5622213 -5.4409213 0.4135059 7.349598 0.07194156 -0.7982013 5.667556 -3.148737 2.6318898 11.731318 1.711705 4.112775 -4.00371 -5.300277 0.5597897 -0.16951308 -2.7670343 1.7728072 2.8442218 6.200438 -4.4343576 1.6075562 4.7499313 4.7766647 6.700711 4.651755 -4.0921245 2.8304768 7.120123 2.754096 0.9049976 3.1915293 2.3402083 6.179964 -0.45609096 0.9042075 -6.167566 -5.371605 3.4000473 7.2294483 -11.772707 -5.7725253 -7.095687 -7.2438707 -5.196562 1.889803 -6.228387 0.2950371 -0.22483882 -4.2069445 0.43078583 3.9287977 -1.6766789 1.7023231 5.3617 0.6656735 2.1522093 1.4423211 -4.143428 -1.5153198 -12.151117 -11.572378 -0.2044551 -3.8083723 -2.7979858 5.4186444 4.7833533 -6.4723244 -0.05972755 10.855652 4.913598 8.215998 -1.232045 -4.9113846 2.8824313 5.5504427 -8.56899 -0.9796845 -8.138624 -4.13287 -1.5321888 -6.600226 5.1293592 -5.7233567 -3.574799 -3.6135666 -2.971901 5.0564604 4.661148 -0.3250262 -0.5237249 -0.8581413 8.962127 12.024298 -3.9650156 -3.6899877 -2.8145642 -8.565319 -5.61423 -11.996551 -6.1961093 -6.737084 0.82822037 4.132934 -5.196635 -1.5917234 -2.2590697 3.7976012 -0.32842848 2.096197 -1.0734031 10.979754 -2.0113358 2.0423644 -9.360482 1.6865417 -2.1095047 -1.2477087 4.636612	Buspirone hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of buspirone and hydrogen chloride. It has a role as an anxiolytic drug, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a sedative and a serotonergic agonist. It contains a buspirone(1+).
11966108	6.129582 20.928106 3.0043042 -12.605608 4.0478253 -29.004992 -2.221893 17.210012 3.136985 13.867385 15.533604 -23.02978 -0.7527927 10.138775 3.7269604 -10.34041 5.2772846 -3.1022737 -36.497055 15.796818 -26.127424 -20.37562 -22.130756 -21.528465 -19.932066 8.010666 5.9083943 25.118252 -10.521146 -17.719696 0.39324608 -2.144641 0.46540633 20.343643 24.613108 11.475223 1.226352 19.985462 -3.7063193 7.719772 -11.541293 -1.9813513 -6.0722446 -10.249855 -25.811205 -0.73291963 7.3101206 2.703898 -1.8109887 14.589182 22.752298 -0.51545596 12.195166 13.464806 20.435913 -6.5631385 5.6104555 -1.1508286 -7.9998193 -15.197393 1.6832738 -18.723488 15.782891 24.438618 -6.652328 1.7055873 9.540623 3.7920282 6.036844 3.5784411 -0.19006981 11.734619 -26.850006 9.44478 -3.2557323 1.3805099 -20.989853 12.648021 7.199973 11.337249 -12.593928 -7.1816134 -2.109064 13.552434 3.823576 -6.724188 15.131163 7.6988883 25.000235 -11.401469 -5.704609 -1.470962 7.43862 4.0427904 -6.749236 4.39757 13.039868 -0.725297 3.8185763 5.826845 11.12991 10.7417145 -13.94876 -3.7255263 -2.8932557 -2.4634025 -3.1792264 1.4852786 5.151446 26.412222 -20.610292 -7.900843 -17.73578 -1.9410073 12.8088455 -4.335703 -2.265929 5.2335405 15.041293 19.207367 19.985577 2.4835267 -27.687395 1.6307287 9.635287 -26.519138 34.73476 22.59048 -5.1865544 19.537554 21.718227 -1.10768 -23.222319 21.371208 27.916126 -1.7956125 6.3527937 3.367733 36.30725 14.050692 -6.143628 -5.7820797 3.21421 20.062916 30.21233 -31.923883 -8.591355 27.600513 -26.193693 4.428832 14.066755 -2.1975753 -30.123585 8.554791 -5.3699064 2.6349964 21.710117 24.617558 27.90005 -12.495349 -17.538052 2.550063 -23.532597 -15.909223 6.613618 -12.213365 33.88172 14.851384 -18.421804 -2.0533009 5.3190126 17.495842 10.037063 -4.008804 -1.7368693 -11.402674 29.780954 15.901249 -10.555131 -15.062262 4.983905 -2.1415029 -8.555464 1.0170356 19.51343 5.048413 -3.4158375 -0.5995931 5.2212048 5.13052 17.758945 18.993624 2.3826249 -9.580047 -4.2883425 5.877597 4.2046514 -0.5125694 -1.2624062 -1.307546 -10.05096 -8.896523 14.946832 20.503551 2.183332 0.5776407 4.8288946 -2.9541607 14.914812 14.559197 5.172516 1.589298 -2.4296043 1.4898037 -0.39373866 13.237826 -8.063424 9.24636 16.470318 -1.8111067 -5.5849466 -7.913145 -11.075832 9.846293 -26.034052 -9.324787 -8.75003 5.248908 -2.9733431 3.3620186 1.8310578 14.273237 -11.571388 -8.479793 4.807423 1.3525317 21.147905 -4.9999638 -3.771522 -6.3442607 2.7426114 3.4244435 0.9696614 -6.2315164 14.056964 -1.6526829 -0.5782693 -10.342107 -7.0927405 -1.4431491 17.566433 8.141474 5.3976493 3.3033824 -3.9185789 6.6979194 6.4640403 -20.811079 -5.635139 0.5043048 -2.1547246 -10.714336 -5.964569 -1.4809355 9.971884 -0.25094733 10.903837 2.624985 11.713351 -9.257065 -0.4072188 1.5635494 11.957148 -1.4946404 27.701883 6.8083653 -1.6233635 -11.769322 0.5901417 -0.44056404 -3.5864966 -4.9325595 -9.070447 2.773028 17.458078 -9.792173 -3.3684826 -6.239764 12.418067 -3.6150439 20.028206 -1.7128923 19.158703 -11.537848 -1.309932 -25.33637 -2.6387053 8.831881 7.759333 9.475559	3-oxopristanoyl-CoA is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxopristanic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pristanoyl-CoA and a 3-oxopristanic acid. It is a conjugate acid of a 3-oxopristanoyl-CoA(4-).
3083546	-0.8548931 6.9299655 -4.514265 -2.3063643 1.7423258 -4.065139 -12.539908 1.3853568 -1.3644973 2.247639 8.585243 -6.664521 -1.0587285 11.3027525 -1.1159526 -0.38053536 8.608892 -0.5587399 -15.391515 6.7894726 -9.71684 -1.2292923 3.2542012 -6.2462845 -5.042053 -1.2376242 0.5808613 8.330981 -0.5072899 -3.9194973 -1.9791411 0.62026644 5.377933 8.982513 -0.8240317 5.956083 8.702442 3.7727103 -1.3690892 -1.5000758 -4.7355905 0.7008771 0.3796516 -7.444796 -4.8507648 -3.213635 8.224993 -6.4898033 2.2423794 1.1938814 6.725149 3.6591268 6.8720536 2.783984 -0.76356614 3.2149742 -1.0128976 -7.534474 -6.5081835 -3.7446773 2.7993884 -0.86928296 0.08942569 3.8826036 -0.8385516 0.88092995 3.09011 2.4639063 3.1203003 4.608189 -0.3269379 3.5849457 -0.98499227 -0.1964668 -4.675759 -2.6149173 -1.4095082 6.757055 12.957315 5.586107 5.760147 -3.5549352 0.06223099 1.0456091 1.6609968 -3.2986274 1.3948632 3.1692464 13.763733 -3.318312 -8.224128 -8.385041 2.7316315 0.6252429 0.5222853 4.9246464 4.28215 0.3503635 -3.931217 4.5173674 2.1592228 -4.830897 -3.0590808 -1.9883391 -3.59755 3.8618448 1.4257163 0.15510596 -0.4180166 6.274906 -4.3244095 -2.3427556 -2.4293833 -4.1408725 1.4723626 -4.2390795 -2.6351209 3.5682979 0.864967 4.2943187 8.230405 -7.4040527 -8.134644 -3.375516 3.9009664 -8.359521 11.811215 7.2840447 1.8488047 6.275654 7.6701694 -3.3918538 -13.259816 7.6516523 12.640935 7.4402003 0.90826035 -2.3998418 4.972799 6.9435062 -2.374652 1.0093008 0.5116674 5.5376186 11.035742 -15.622217 -5.8703637 7.4691606 -7.786583 2.8826447 5.389491 -5.1135483 -9.170834 3.6578748 -2.5173495 -1.4435084 8.643227 5.874004 2.4773176 -5.71259 -2.8191848 -1.0862279 -7.9194307 -2.8743978 0.775828 -7.4363346 14.133255 3.3479488 -5.703708 -1.7066112 -1.2759557 -0.22912395 12.01858 -1.4419036 7.594843 -7.218711 8.765829 1.2814436 -4.056094 2.4919488 9.660378 2.3905408 -3.773051 -3.9738765 9.314191 -0.16453616 -9.121605 5.7901087 2.2776682 3.318626 13.202259 3.2816782 -0.062681705 -6.102865 -1.6888483 -3.8272574 0.9007275 -4.3180995 -3.0725753 2.8499143 3.28811 -4.021116 1.3535105 2.2119353 -2.5618258 4.4482617 -3.8845062 -3.1668048 7.3780594 4.494637 -4.616242 7.4930124 4.692611 5.209582 8.121844 3.5276814 -3.619232 4.139619 -5.7511325 -0.646737 5.6424017 -8.980685 -10.450006 -4.842272 -9.270724 -1.9087391 4.3391104 -4.3046355 3.6221743 -4.7154093 6.5382357 14.678118 2.859493 -5.2185345 -1.1011459 5.000357 0.73777807 4.0712614 1.2716923 0.1247087 1.9791528 -5.014162 -3.3668647 6.800016 0.079416886 -0.9450761 9.221922 5.111202 -7.526549 0.8896476 4.048881 8.837201 10.038407 -3.9558928 -10.245794 -1.2786396 4.017487 -6.5458126 2.569166 -6.9279084 -0.07184936 -0.8837835 -4.8669977 2.8950863 -6.849155 -2.7975335 -1.7715529 -0.94153756 1.0678484 2.4348702 5.586806 -3.022012 5.727857 7.734323 17.165749 -5.3664293 1.4891403 2.201716 -1.124651 -2.4694312 -10.944942 -3.5713298 -9.783825 7.2184668 6.150482 -0.82479286 1.23779 -6.983508 2.1005254 1.0685165 6.041235 4.3579473 10.384385 -6.3181753 5.8071666 -8.222693 0.584398 8.809455 2.0361328 4.7580447	Flufenpyr-ethyl is an ethyl ester resulting from the formal condesnation of the carboxy group of flufenpyr with ethanol. It is used as a contact herbicide for the control of broad-leaved weeds. It acts as a protoporphyrinogen oxidase inhibitor, causing protoporphyrins to accumulate, damaging the membrane structure and cellular function. No longer approved for use in the European Union. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is an ethyl ester, an aromatic ether, a pyridazinone, a member of monofluorobenzenes and a member of monochlorobenzenes. It derives from a flufenpyr.
5461067	2.9913344 3.1965733 1.9082568 -6.0985036 0.25356022 -3.4995415 -2.7484915 4.510588 -5.3060412 4.1011486 5.389632 -5.9822955 2.0745018 -2.3040347 -1.5576333 -4.4564 -0.006061822 4.8122587 -6.9816008 -0.7006643 -4.0129833 -2.866052 -0.18088068 -10.659366 -2.1186256 6.4774265 1.1388816 7.898511 -4.5665197 -5.2659407 -0.40774676 -5.1986613 -0.65248 5.1151304 6.7315536 4.8489704 -3.2178857 11.071461 -1.6214035 7.012601 -1.2815306 -8.075849 -0.035149742 -1.532203 -8.0528965 1.4364817 -1.8005089 2.0426147 -1.3233587 4.0811105 6.2685246 3.2157557 5.8641167 5.6425004 3.2404819 -5.8175054 1.1763194 -1.7236719 0.51627517 -2.6797354 -0.63475806 -8.321159 -0.3005407 9.975168 4.9775596 0.5810704 -0.15536232 -1.5585805 3.759722 -3.6821885 1.14425 -1.4661226 -4.2464643 3.2422593 -2.39114 0.66893995 -0.91655946 4.6079826 1.6062979 0.7425215 -4.9186006 -1.8315942 0.57494044 6.1185765 1.4195652 -0.16935393 1.1854914 2.5807781 8.406994 -5.16431 1.7884896 5.934725 5.2428546 -1.3795415 -0.51229167 -0.8769463 1.0163747 0.09811529 4.0552473 5.257248 4.11979 2.916614 -4.3690357 -0.8898624 -7.8456593 4.8968244 1.2578144 0.2333883 3.838681 6.907497 -3.9957714 4.452359 -7.8188324 -1.9098278 0.35150772 -0.08249562 -1.3215129 3.0960486 5.2325253 7.973008 10.7802 1.921481 -3.0834754 -0.4938485 3.4398203 -12.871174 5.5147867 9.212107 0.14873719 5.719538 9.588826 -6.8086658 -3.3259115 2.601618 5.447701 -2.2704906 4.0396132 1.5756736 11.400572 0.40082002 -4.9864383 1.2222767 0.68865263 4.6336203 8.346509 -12.694463 -3.8348904 8.452492 -6.637648 0.77288795 1.0219955 -0.45038298 -6.9556646 1.8511436 -3.6069283 2.39851 4.0790277 7.817389 11.870168 -0.8061085 -9.586962 3.2607017 -3.7813625 -6.2611275 6.6362185 -0.22486547 3.2202334 8.250257 -4.1804514 6.29946 2.9256496 6.657499 -1.0429922 1.7492296 -1.5239826 -0.2472505 10.324274 3.680062 -8.447525 -9.682242 1.9210421 1.6846032 -3.5764015 1.2418168 6.048215 3.237032 -2.7534804 0.5535749 4.007038 7.661896 2.0874274 11.074217 -2.2824805 -0.64599943 -1.0769067 2.2002385 1.982377 5.563404 4.489372 1.1502728 -5.4357934 -0.1783365 2.949624 2.9615314 0.96414775 -6.335506 1.0168431 -0.20247656 0.993465 0.38160098 -4.3077326 0.14210108 4.541915 -8.265211 2.0895529 -2.8917043 -5.192644 -3.3760896 6.652072 -2.7790534 -2.772492 5.8327317 -5.001238 4.35338 -15.101066 2.1482553 -3.7821631 -0.3009997 -5.6066775 5.1920843 0.513297 1.362141 -4.081407 -3.906994 1.390573 0.47098005 9.584402 -1.1483696 -3.4544864 -0.17473349 -0.7665814 -2.289958 2.094113 -2.0501015 2.1928935 2.7997222 1.7372129 -0.70369947 -3.7817755 7.2038174 6.1299934 -0.8410919 -1.4570497 2.1664393 1.6362122 -2.7838862 6.53442 -5.5635867 -5.920699 -4.779737 2.394678 -4.947746 -1.2413187 -3.3990965 3.699338 1.1070173 1.183122 -5.3897414 6.8521757 -2.6198204 -4.859396 -2.8211703 2.5233445 3.2723281 -0.4900536 9.0626 -1.856628 -2.1483722 5.08197 -4.3143845 -5.4105787 0.6434952 -3.0116136 -2.552088 7.1173368 4.1254187 1.6091223 -1.9273199 5.488471 5.3429646 7.730042 2.6633337 4.500457 -0.3694378 2.8664286 -4.7762246 4.3470216 0.390623 3.524134 3.8578625	Trans-vaccenate(1-) is a vaccenate(1-) having a trans- double bond. It has a role as a human metabolite. It is a vaccenate(1-) and an octadecenoate. It is a conjugate base of a trans-vaccenic acid.
86289610	-4.3614373 8.579027 0.57753944 -2.9144511 0.4205138 -22.49716 -4.6403017 2.5863583 7.942113 4.2817163 5.4778085 -12.109273 -7.7862844 18.059214 10.291985 -2.3775573 9.261825 -5.848514 -29.768093 12.053371 -8.972101 -16.288595 -6.5414133 -8.747894 -5.1669364 2.15316 -0.58342797 11.265753 -1.2983525 -6.5891094 0.52818245 -2.3145256 7.1913385 9.807874 13.921782 3.4286492 -2.6714454 8.2583275 2.2265754 -1.7966535 -10.042179 2.7278233 -2.943382 -6.0594506 0.30306476 -1.705274 7.8427434 0.5131887 1.2593665 21.860624 11.04985 -2.2884316 9.9865055 3.7841005 9.760835 2.3201857 -10.565703 1.1948811 -6.411994 -1.4029325 -0.19549933 -7.6993294 -2.146075 3.396891 -3.7900915 -0.37215883 4.431189 7.2832527 -2.6134005 -2.4733987 3.8459396 1.5870979 -7.1068463 4.037269 -2.300795 -9.074607 -18.085659 18.830725 7.534515 8.460934 -5.1243033 -10.272211 -2.5299232 1.1646427 3.9979975 -2.3077977 6.662609 -0.7117572 13.79894 -7.116421 -1.9264561 -7.8503466 -1.6627002 -0.33948737 0.45215216 -2.2934928 7.059049 3.4906492 -4.3461556 -2.5385814 5.7609854 -8.378857 -16.732626 -2.1095243 14.073135 4.555295 0.05707526 -1.6654507 3.9739056 0.46000507 -10.3175535 3.5103304 2.0373847 -2.6303344 19.1694 -11.578745 -1.814346 0.7445691 11.531125 12.488452 11.221755 2.2213426 -13.65313 -6.2359505 11.533449 -19.983551 15.138891 11.767182 -13.877629 6.8328123 2.190717 4.249897 -15.603025 11.125585 26.048079 9.771423 2.4267175 -7.64985 12.995122 17.60378 -8.056377 -2.6592114 0.809786 8.044747 25.835598 -9.090174 -6.74024 12.141423 -15.883311 1.033676 16.001368 -0.7513168 -21.101206 4.862475 -5.1783237 5.704812 18.909723 6.928047 11.563421 -11.7098875 -14.324949 2.41432 -6.18299 -3.7031689 13.840886 -5.11834 30.914438 9.400032 -9.642672 -5.480533 5.292206 10.908657 11.78045 -4.4568267 -0.41289967 -0.5541351 11.931313 8.043829 -4.676267 3.3571482 -3.6987965 -1.2339028 -16.415743 -3.8390164 2.4919608 -5.4916973 -3.1966648 -2.334785 2.3491232 0.33573762 9.610468 2.9251454 1.3155296 6.322106 -7.1876106 3.7248325 4.6006308 -1.7607973 -1.3332012 -0.7276187 2.787405 -9.878566 5.149052 12.725577 2.9581714 -0.67661095 -2.9213443 -1.9796053 5.617265 7.885481 -0.4842576 5.2271786 -5.1265216 -2.718757 -0.43727008 7.237279 -1.2423366 6.5488043 1.3861083 -8.901253 -0.30468357 -11.980222 -5.159958 3.617631 -8.227119 -8.790395 1.0604421 -3.307515 6.1162076 -3.7934673 5.018058 10.702182 6.5636015 0.7825738 -6.971976 -1.2058938 5.355152 0.9513725 -8.5519 -7.184973 -2.4011567 -9.615178 -8.288338 -0.59040326 8.831139 -0.056534328 5.316653 -4.96142 -4.3137302 -0.89945304 4.2714114 8.659426 -0.9250059 6.2723374 1.2901907 5.9162254 3.8160346 -16.47326 -3.836974 -3.8809793 -5.7595396 -7.7643485 -3.1280746 5.12183 -7.399075 -2.4598427 3.5651784 3.7615187 7.3458567 5.2940116 5.083296 -3.0692048 0.072059035 11.169889 20.778265 8.539263 4.7923336 0.78790253 6.988508 3.4617136 -8.377745 -10.021482 -3.3921065 7.4119306 12.000466 -11.156895 -2.3081746 -4.501658 16.206099 5.47953 2.005735 -3.1180942 19.274742 -3.9022229 5.679603 -13.889041 1.6385331 -5.4083724 7.4720664 6.36876	Vitexin 2''-O-beta-L-rhamnoside(1-) is a flavonoid oxoanion that is the conjugate base of vitexin 2''-O-beta-L-rhamnoside obtained by deprotonation of the OH group at position 7 on the chromene. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a plant metabolite. It is a conjugate base of a vitexin 2''-O-beta-L-rhamnoside.
156419	-3.3250291 6.8481703 -1.7459258 -3.4027224 3.053408 -6.7623663 -11.223298 2.5622857 -8.219757 5.1658916 8.086971 -6.3652897 0.32770875 8.814805 1.941906 -0.9161464 4.5114546 -0.33523563 -11.248335 5.433655 -11.692351 -0.472256 2.4781952 -9.708025 -1.5551684 0.36639023 0.32264787 8.674782 -1.2136526 -3.7712643 -3.7297535 -0.66343004 3.4779882 4.838644 -1.9659754 5.6013556 8.124043 2.7844691 -2.637803 1.4461458 -4.861819 -0.34672353 2.1948726 -5.1506824 -6.4054084 -4.6224504 9.923863 -4.960307 -0.45669356 2.6611948 7.627576 4.7659936 4.934843 0.83233666 -3.7213974 -0.689174 -0.5343847 -7.2168055 -5.8445787 -1.5511938 0.73805594 0.17610656 1.429537 2.2566767 0.50241596 2.6872678 0.05113197 0.56831455 0.73293275 2.3534548 -2.87782 6.168103 -1.7057498 2.4610507 -3.3493052 -2.3017082 -1.5549909 5.95724 8.498329 5.549628 5.3603616 -2.5853822 0.99881226 -0.5883626 -0.3595367 -3.8306592 3.2729228 -1.7853382 11.5450945 -0.65694535 -4.7152634 -10.861308 0.9750553 1.2103281 1.7270242 2.5106187 0.80458903 0.46245992 -8.166565 3.569675 -1.4497523 -2.0094118 -1.9704442 -2.780425 0.13924935 3.240166 0.58239603 -1.6974962 2.8983178 3.8550715 -5.629265 -6.0094757 -5.599793 -3.3857493 4.308343 -6.1169333 1.0744894 2.5138733 -0.16633794 6.4193897 4.133842 -3.4883945 -8.036304 -1.8997561 7.1856112 -9.195848 6.7267766 9.903011 1.731872 3.1255708 9.168809 -2.4068255 -10.934794 3.696036 7.0483875 4.627882 -4.5480833 -7.1399927 1.1372724 3.230317 -3.6232603 1.5164747 2.6850343 8.009852 12.539744 -12.959323 -3.100133 3.8644605 -9.443045 4.2928076 9.485803 -9.520037 -11.351836 5.7742667 -3.834906 -1.4946494 4.2641253 2.9965692 1.6287152 -8.516266 0.589993 -1.7023624 -4.930471 -4.6819663 3.5794466 -2.5478096 11.957217 2.3609245 -3.326849 -4.477522 -3.2076476 -1.1933423 8.904124 -0.5618206 7.4450474 -8.462989 9.011999 -0.09813374 -10.678194 -2.456148 14.000472 0.57987154 -4.960507 -1.9407752 9.243524 2.4202547 -9.354711 3.4557066 -0.042881824 3.5335248 13.150459 0.469016 -1.8901577 -7.6003814 -4.9112396 -2.8406355 3.6522648 0.37202123 -2.2630649 1.3758351 2.3201869 -9.0062275 2.5984676 2.866523 -0.6661063 1.8860246 -1.3999602 -3.4016776 8.465865 3.8406374 -2.9571788 8.492837 2.136741 3.1992683 6.827265 3.530124 -6.146685 5.2780595 -3.861855 -4.0832653 5.3551693 -10.255134 -8.6686735 -6.8823547 -10.53278 0.671315 5.7969317 -0.83347017 1.7398001 -2.1324875 3.5906036 14.908579 2.2239118 -3.7780538 -1.581864 1.794393 -2.340822 3.2539878 3.7130065 -0.4993834 0.82312804 -3.6513085 -1.8930492 3.5785594 0.010082826 -1.6734469 5.7403913 1.3256922 -8.854478 3.928035 3.7613976 10.227207 9.049463 -1.9537058 -9.548742 -0.29870903 5.3063917 -6.833227 1.0915098 -6.854121 -1.7802005 -0.3299058 -7.012247 3.4683168 -7.2668962 -2.426278 -0.5837069 -0.1513247 2.9014356 4.8795776 3.5351844 -3.02509 3.3104224 8.283965 16.909998 -5.877964 3.7276177 5.6262956 -0.4661287 -2.5154068 -10.678999 -7.973895 -9.717818 8.550807 6.6692653 -1.5102036 3.1241639 -4.299725 4.309244 1.0402933 5.2850986 4.537893 8.345806 -4.651289 3.2434812 -7.612991 0.67964035 5.010579 1.96903 5.35509	Cinacalcet is a secondary amino compound that is (1R)-1-(naphthalen-1-yl)ethanamine in which one of the hydrogens attached to the nitrogen is substituted by a 3-[3-(trifluoromethyl)phenyl]propyl group. It has a role as a calcimimetic and a P450 inhibitor. It is a member of naphthalenes, a secondary amino compound and a member of (trifluoromethyl)benzenes.
4541001	-1.1989983 6.488506 -3.2886147 -3.4547622 1.5983688 -9.315405 -10.224872 4.143191 -3.3673098 2.518553 7.665362 -9.165862 0.42518574 10.063469 6.116297 -4.041151 4.9303727 1.3769095 -12.446064 4.950473 -4.477326 -3.0438073 1.0604329 -6.5855947 1.9586054 -1.7853734 -3.7656488 6.991544 -3.1639757 -6.4404974 -1.5199782 -0.64444333 4.3489223 4.5490327 -0.23754796 5.6055837 0.76347625 3.8998258 2.8745728 -0.93546665 -2.178727 3.1493924 0.41891307 -7.589236 0.27949584 -2.9090192 9.415363 -5.0332193 -0.503039 4.995519 8.064036 -1.0110137 3.8192813 5.3066554 -2.8337286 0.081679486 -5.4604073 -8.046526 -5.8021655 -0.7801456 -1.4477726 -1.4375736 -2.229087 1.2124676 -2.633445 2.5072508 0.17600638 3.1327786 -2.54895 6.0578384 2.3385978 0.90726316 -2.5178323 0.4328661 -2.8574598 -2.645668 -8.041978 10.659983 10.176568 11.865241 1.9118888 -5.809023 0.77599114 2.0018141 -0.76795703 -1.3269967 -0.40192395 -2.715693 9.511302 -2.7864304 -2.0439787 -7.8589034 -1.866745 0.9183969 2.2049851 0.56446075 1.1814152 -1.2765005 -6.5593433 0.078878 -4.066697 -6.8264527 -6.5172224 -2.7098238 5.7582564 1.7577859 1.9323556 -7.027488 3.0251017 0.3862046 -4.529985 -3.500739 -4.9289236 -1.211009 9.642602 -3.1407602 3.9088879 -0.057797514 2.0706239 7.645118 4.560555 -2.3637393 -6.212068 -2.6492136 10.177844 -6.847423 6.4919324 5.8197513 -1.304027 2.0076654 5.890898 1.1623341 -8.712164 3.5627692 9.148829 5.3373213 -4.228125 -6.220589 1.3272252 8.730556 -3.274166 -2.2242324 -1.7306772 3.8909528 12.057272 -6.324366 -2.4032693 2.1587539 -8.528165 1.615781 12.399787 -6.1356416 -14.344883 3.3619566 -3.6637917 0.47431028 5.1683855 0.24747 0.33076 -10.253346 -0.73540974 -1.7574248 -4.123428 -2.659365 10.533381 -4.3329787 13.220951 6.2910748 -4.5146565 -4.2820845 0.593478 -0.2151035 7.5693455 -1.071082 4.6876936 -2.8385522 6.542085 -0.41938335 -4.7774396 1.3813655 8.367465 -1.9850706 -7.4311647 -4.7145357 4.2712855 0.35840216 -10.687123 4.9946485 -0.23590937 0.005806517 8.213361 -2.9491258 -0.76983255 -0.9305638 -8.879599 -4.59726 5.114669 -1.3228405 -1.8728479 -1.9863448 0.33054763 -11.536359 1.2466154 3.9289412 0.11134662 1.9013097 1.090931 -2.6886053 8.370772 3.2364082 -3.8023615 10.987681 2.376267 2.2894568 6.472597 2.901618 -1.7183644 6.0882273 -1.1228536 -3.9833367 3.1377003 -12.158388 -8.217467 -4.425517 -8.361275 0.61070997 9.678888 -4.9678783 4.5690684 -6.110872 4.751268 13.87017 2.9878201 -3.2974563 -3.854824 0.9214713 -1.9633037 0.9482012 2.2604015 -1.6828336 1.396438 -7.6872993 -6.2898464 1.6376472 -2.2745295 -5.5548606 6.9694414 0.097663134 -5.6771193 2.371523 2.4197783 6.7536354 6.883896 -2.084789 -4.1356344 0.7284355 3.8985417 -4.554838 1.923389 -11.392937 0.21479087 -4.3761096 -7.0560784 6.188846 -7.2458587 -1.7591921 -2.8530827 1.5900043 1.1051946 7.0281353 3.6382246 -2.1853454 2.438071 12.286074 13.183101 -5.4475045 5.229285 6.2735243 0.95264286 -0.75155485 -10.093153 -10.367041 -5.194978 10.00742 4.8411646 -4.2070227 6.4263372 -1.3610232 6.2146683 -1.1170388 2.650254 1.7222887 7.7649293 -4.1817904 3.699402 -4.9160304 2.5995007 0.35379535 0.7980302 6.6402287	Rhodamine 123(1+) is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an organic cation and a xanthene dye.
312	0.21522199 0.23265097 0.07480733 -0.13337296 0.2795395 0.41494614 -0.24089296 -0.11278952 -0.29101434 0.026465794 0.49502268 -0.31599694 -0.4417932 0.53524405 0.28855303 -0.2210438 0.025201993 0.08837255 -0.33584636 0.16563669 -0.0038626615 0.17058064 0.015045696 0.33211884 0.27630368 0.1213444 -0.46704507 -0.16153522 0.12616669 -0.3095154 0.22187819 -0.34368977 0.049370915 -0.075227715 0.15260148 -0.50725037 0.010444606 0.41217205 0.09760992 -0.09418032 -0.282445 -0.02725585 -0.3906877 -0.1505641 0.10486171 0.24233803 0.22278845 -0.2632987 0.050894286 -0.0158002 0.04488538 -0.10281606 0.096335955 -0.15234707 0.17142737 0.10104527 -0.31112227 -0.02877475 -0.27528214 0.064665094 0.13664745 -0.06498047 0.08942153 -0.0082611935 0.13634187 0.16277815 -0.14843906 0.058633626 -0.23809019 0.2087425 -0.154163 -0.13871929 -0.11470917 -0.01482963 0.11912034 -0.023674056 -0.012075656 0.13909851 0.2151424 0.024634963 0.037462436 -0.10639713 -0.34434214 0.112530015 -0.090751246 -0.21971652 0.09584637 0.019905 0.22870418 0.25456738 0.11895774 -0.46301255 -0.11394001 -0.07797194 -0.08997204 0.19829163 0.1673534 0.15876782 0.17260437 -0.09689805 0.27767238 -0.18983415 -0.10706954 0.08702461 -0.102740176 -0.10404684 0.17066024 0.010987548 0.35279647 -0.11755869 -0.23990473 0.23434797 0.14769311 0.19871752 0.4279964 0.1849948 0.06576021 -0.40389717 -0.2295161 0.014112433 0.2560638 -0.20620523 -0.09821147 0.14536224 0.0020571095 -0.18017851 0.16353974 0.17628805 0.10777275 0.15895721 -0.21678832 -0.06115553 0.00022212567 -0.030807747 -0.10630527 0.027796656 0.32458428 -0.1666963 -0.12938048 -0.2681454 -0.23103711 0.06145545 0.15330753 -0.26216215 0.09430454 0.33806607 0.1628013 0.03856605 -0.11378044 -0.008377551 0.09264289 -0.07357901 -0.42307946 -0.16109149 -0.46915674 0.17921178 0.04257535 0.022304779 -0.041760962 0.038089972 0.44056767 0.03709551 -0.06963654 -0.11477539 0.30464566 0.040741142 0.11232726 0.08363559 0.112920485 0.21151698 0.31264383 0.18693255 -0.012822128 0.22040713 0.049058285 0.2973443 0.1264341 -0.12955049 -0.026670862 -0.21138978 -0.12601252 -0.02116568 0.029219972 -0.43561587 0.023653165 -0.1345486 -0.39987457 0.28204584 0.235881 0.058422115 0.3204226 0.4395008 -0.2220693 0.08628487 -0.28866842 -0.30825025 0.1285046 0.08328152 -0.075223096 0.12355016 0.030223198 -0.28930873 0.10060008 0.15077461 0.09021885 -0.10457691 -0.05740667 0.18712635 0.22587638 0.39997268 -0.33337742 0.12643981 0.11673094 0.067854635 -0.044400293 0.08651443 0.008909349 0.30150747 0.046876736 0.05635529 0.009782715 -0.44532928 0.10145622 -0.3440408 -0.07309044 -0.15337557 0.10500531 -0.3724061 0.17818452 0.04758509 0.38499096 0.26613915 0.044781156 0.21647312 0.03412338 0.066152446 0.05197254 0.24882624 -0.09655578 0.037882928 0.33994734 -0.42316207 -0.24557091 0.010066581 -0.121393174 -0.057830196 0.11101234 0.13529041 -0.20013611 -0.09439083 -0.18867801 0.43626955 0.28712642 0.44990942 0.23532222 0.23913416 -0.011835042 -0.029646514 0.04654094 -0.30005217 0.18252936 0.17777334 0.15045816 -0.011734137 0.16829868 -0.022494445 -0.5340582 -0.119965725 0.00822841 0.2884417 0.17265354 -0.20666613 0.12495254 0.3460458 0.14958435 -0.28563586 0.12406839 0.014147132 -0.09737411 -0.042332258 0.03991027 -0.3591572 -0.23819321 0.226071 0.2750643 0.025873356 0.2925108 -0.2793455 -0.20716526 0.041368622 0.06777763 -0.15986034 0.19560519 -0.51882315 0.08476884 -0.22675022 -0.37008587 -0.0813064 0.079690725 -0.20979156	Chloride is a halide anion formed when chlorine picks up an electron to form an an anion. It has a role as a human metabolite, an Escherichia coli metabolite and a cofactor. It is a halide anion and a monoatomic chlorine. It is a conjugate base of a hydrogen chloride.
18605	3.9582527 4.3278403 2.2639573 -8.827891 3.3069892 -4.311115 -3.6549735 7.670582 -7.3624754 4.226098 6.6239405 -10.61014 1.8119173 -5.1289263 -3.0973067 -5.603573 -2.1554704 7.6615543 -10.504036 -2.2561455 -6.409321 -3.7411253 1.525871 -16.730227 -2.511496 9.548888 0.022607107 10.178085 -7.99145 -6.308921 1.6836435 -6.408695 -1.2529777 6.970787 7.8271613 6.660569 -7.12189 18.750347 -2.985109 9.551842 -3.3528924 -11.576736 -0.39113286 -3.1373754 -12.389127 -1.0960581 -3.8260713 4.3616347 -0.19328724 8.481179 8.928865 4.5626264 6.9282913 7.1225686 5.338012 -9.760738 2.5393035 -3.0621474 1.0885456 -3.3306167 -3.2588167 -14.017854 0.7768378 16.236319 9.207024 0.96126485 -2.0057535 -2.5998049 4.4659386 -1.8263443 -1.0874778 -3.8941278 -5.6804805 8.264362 -2.5373154 0.5855048 -0.75532424 7.792448 1.0672596 1.007514 -8.839437 -2.1806471 0.5952764 8.8140335 2.725067 -0.032136686 4.435444 4.0564337 15.901206 -7.9956417 3.9690359 9.612336 7.1649714 -1.5777054 1.4075145 -2.0663724 2.6323338 -0.97523886 8.438699 10.4128275 6.7775164 6.284743 -5.75384 -0.15172887 -12.599866 7.7006464 3.521179 1.3888823 4.2990375 12.629335 -5.72525 8.516486 -10.163863 -1.8731744 1.5257946 -0.7409923 -1.0824751 5.0045304 7.691534 11.932773 14.777303 4.97666 -9.217777 -1.2685598 4.3776646 -18.782364 8.642424 12.472687 3.3486578 8.24133 15.325443 -10.084307 -4.7983546 6.1342344 8.433335 -2.1663384 6.6495686 4.88823 16.453169 -0.6130158 -9.472359 2.3233628 -0.6234034 5.575366 13.758816 -19.154743 -7.0382943 13.9709425 -10.152203 2.6082325 4.3442197 0.3602816 -7.4778175 3.6202269 -8.0612 5.2698097 7.8914604 13.583367 18.93441 -0.6394346 -12.957505 2.418546 -8.289915 -9.601815 10.286569 1.9757568 7.3140974 12.862373 -6.4334226 9.985237 6.5672464 11.917328 -2.5133054 1.6840596 -3.4195027 -1.0807444 17.309576 6.6271443 -16.772318 -17.304321 1.6596056 2.1173348 -5.85547 1.6727057 9.417759 6.062177 -2.7352564 1.313549 6.492161 11.8349 2.304627 16.420908 -4.222711 0.08950717 -0.8753332 0.8324447 0.85819614 9.708333 7.051798 2.81011 -9.746113 -1.7743608 4.0492535 5.043534 1.721442 -10.554786 0.972263 1.0287803 -0.8726817 1.6656079 -6.871955 -1.9761994 7.8669767 -12.838516 0.6275872 -1.046756 -9.756723 -2.6387317 10.898305 -4.1539297 -4.630526 7.735315 -7.5627956 6.012174 -23.802263 3.1858923 -6.2237353 -0.0883956 -8.694465 9.210498 -0.05638708 2.4135883 -7.4382806 -6.597276 0.50228 1.9592077 15.233411 0.791187 -5.3918176 2.1994634 -0.9987651 -4.121131 5.195638 -2.9311259 3.7618375 4.4240417 4.9106426 -3.2349875 -5.18316 9.35681 7.171794 -2.0293853 -1.7348691 1.8089063 1.8409524 -3.8802063 7.1486974 -9.816425 -9.084317 -6.3446875 2.1877575 -7.2232323 -1.200233 -6.7736597 8.378214 -0.46604365 -0.41623485 -9.604669 9.245834 -3.5480561 -7.172337 -6.083656 2.8468583 3.4167457 0.14988406 13.843672 -6.179628 -6.2535024 10.02009 -5.5294476 -6.984606 -2.2608109 -4.5044484 -3.7942648 10.902434 5.8002276 3.1909914 -1.8133433 7.9651237 7.5863075 10.8429 4.105853 7.760271 0.48705003 5.666098 -9.676883 7.900763 -1.0490451 5.231985 7.298059	Tetradecyl tetradecanoate is a tetradecanoate ester (myristate ester) resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the hydroxy group of tetradecan-1-ol (myristyl alcohol). Used as an emollient. It has a role as an algal metabolite. It is a wax ester and a tetradecanoate ester. It derives from a tetradecan-1-ol.
134716590	-1.2589138 9.464473 2.5384572 -13.276145 12.743816 -8.416856 -6.2872863 13.30834 -10.598205 12.501081 6.4532337 -9.10325 2.0295765 -15.884709 -4.5374355 -10.335471 1.2585589 0.37488773 -21.469103 8.354424 -14.848105 -13.630851 -12.376195 -28.560972 -3.7224364 18.33604 8.744961 14.126519 -10.377224 -19.610691 -2.5069408 -6.803306 -3.7660818 17.451967 7.0404167 9.229005 -6.1453953 32.064453 -2.5816376 16.237503 -11.739915 -11.707536 -6.0474615 -3.7950585 -19.577377 2.6565564 -0.9232561 1.8550289 -8.135384 13.859903 9.587804 1.6622454 7.1403494 7.281397 9.05272 -8.063351 14.406571 0.3511701 0.44716045 -12.7692795 -6.144706 -3.3808312 16.788736 12.290323 0.19061334 2.6069002 8.424258 -3.1804385 0.53976065 6.7032843 2.2146347 7.699949 -15.601433 10.0373335 -9.9196005 0.015749369 -6.0455103 3.8703554 9.0854845 10.626258 -17.600323 -10.494584 -9.519341 11.174097 8.759681 -6.5935783 2.910486 15.597584 24.493958 -2.7861333 -3.815825 8.519491 -2.1955333 10.308237 -7.1959233 -2.0771487 2.3655572 -9.997873 6.956197 13.755852 8.14856 9.109684 -6.183758 -3.7186382 -7.6687083 -0.7037977 2.8176775 -4.726605 -0.4975559 25.90237 -21.108047 -1.3890884 -20.349148 0.05407685 10.187815 -3.9280615 -2.506542 9.227383 -4.5342107 18.492819 15.082443 -1.1580946 -15.86264 -2.5721908 4.9430237 -26.407932 23.36342 15.858045 0.27535063 20.954298 27.149513 -12.316462 -9.747629 21.352541 15.415619 -0.6250397 -5.079726 0.16321175 31.98566 4.173418 -7.975861 -0.5868093 5.962149 11.823762 15.724445 -25.539904 -6.6052127 23.566996 -19.977047 5.1169906 11.125993 0.5174159 1.6257069 6.4928236 -11.338776 4.358717 23.259369 15.008104 22.125967 -6.958646 -21.469278 -3.956436 -16.61265 -12.557675 14.718097 -11.150863 18.476145 14.03997 -14.412554 9.034902 2.7008955 7.461722 6.017151 -1.8681527 2.6591723 -10.549739 29.05346 15.282404 -30.814236 -24.823158 11.414238 -2.3005357 -11.801155 1.8541794 14.760616 12.67785 -2.9557724 5.5028863 4.241727 8.183908 17.174583 18.015257 -3.3991623 0.42656574 -7.9215736 1.5220717 3.720723 12.408675 5.5857553 -2.026782 -15.5981 -11.50123 7.205508 12.569176 0.34934005 -10.1181755 3.14099 9.096005 -2.8060274 9.653031 -5.817153 3.7050447 8.728784 -11.924894 7.1408787 6.754998 -17.246464 0.5219656 7.4687247 4.017998 2.4225457 13.589811 -9.093115 10.480879 -24.552458 -2.4097137 -4.588084 7.515418 -4.789204 1.8180697 -1.3182456 6.823033 -19.776344 -12.138833 5.35229 12.91689 14.882924 0.6907294 -2.1973069 4.4555407 12.442955 6.9944735 2.969525 -1.3954307 7.5081573 -8.408342 7.649336 -5.1598196 -7.4103413 9.467886 20.611214 0.6051912 7.652536 3.3883052 -9.4487705 -6.2578955 14.945369 -17.547203 2.7108495 -8.527666 9.494398 -15.690756 -0.06771292 -7.0972247 17.00474 0.016200691 11.42261 6.0371265 14.970385 -9.073692 -8.979276 4.929706 16.718372 6.166003 22.85594 3.288946 -11.856007 -10.375547 -0.26283023 -1.7075025 -8.634665 -8.598275 -4.6052566 -6.4438767 18.674013 0.2449233 7.8932543 1.1026456 7.9426827 -4.7154264 19.370941 -1.3880125 13.041289 0.7239128 9.060586 -21.186573 8.1953745 9.7145605 12.985501 10.751324	N(1),N(3)-bis[2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl]-2-[2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl]malonamide is a dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl branch and with a 2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl substituent at C-2.
53477611	-0.5841698 22.474508 3.6257782 -37.80743 0.94413924 -44.9107 -7.6450934 18.7039 -14.280127 8.203495 15.5656805 -33.442 -3.016749 -12.327309 -6.5049763 -21.205168 2.5074983 -5.3614902 -38.098343 22.655952 -34.37399 -28.92173 -21.24158 -36.83314 -17.022253 15.778641 23.461033 22.857155 -16.778065 -31.718073 1.7174351 -16.856993 1.9255157 32.76521 21.659258 18.92996 -5.0183043 27.167707 0.90167683 37.461258 -19.827507 -4.914141 -4.328325 -2.8564284 -42.59248 -2.5842671 -0.268768 12.977187 -12.225183 35.897125 26.856415 10.513083 8.181352 18.304676 25.34618 -5.5030146 18.503683 8.996968 -5.958555 -13.06107 -0.5111964 -20.696926 28.064915 21.877337 -19.753479 16.061094 19.875849 10.9204445 1.9167902 2.5687544 3.595009 26.535187 -33.46293 6.724229 -15.888371 -5.289917 -24.923347 7.389629 5.3446436 27.317753 -37.755344 -24.564812 -14.835782 27.68927 23.50263 -19.690762 6.959633 18.422188 34.495808 -4.255673 -3.104797 0.8505952 -4.8144393 21.098291 -3.7553153 4.8516254 4.72155 -3.7455242 -16.338196 9.577387 14.885577 8.638435 -26.618717 -17.82298 3.6944833 -8.138255 -14.886616 -2.0168428 -3.3755565 31.153763 -28.888567 -14.035845 -23.373138 6.271292 17.513973 -18.156736 4.44715 23.122343 13.330588 30.750195 19.76802 0.050476667 -25.915049 -2.9898121 19.227219 -40.881718 47.016685 44.96624 -9.847648 17.048159 43.242325 4.272262 -30.075516 35.24956 36.60851 -8.22546 -7.1095405 -3.9120882 57.90864 4.9040256 -9.587186 -12.677244 12.682869 30.506262 44.491463 -47.115658 -12.192292 30.69424 -34.050457 2.8257384 17.276037 -2.935591 -23.650026 13.154743 -6.209296 1.0889969 38.59258 23.259384 39.695614 -17.702389 -49.495804 0.67843956 -22.294437 -28.67324 12.672771 -28.83361 57.105114 19.776346 -26.742662 2.0262046 -9.254276 23.920729 13.957399 4.080346 -2.8353364 -16.336533 49.537395 43.851887 -47.609028 -50.220417 23.993488 -4.990977 -25.413082 17.674599 27.845951 14.373618 -8.66256 1.9261175 15.23124 26.829683 34.690014 29.642712 6.973862 -17.120653 -14.463234 6.5057025 16.268402 17.273325 8.80851 -5.150895 -18.106499 -16.288704 13.265743 28.323961 -1.4103855 -11.958299 18.334463 16.207386 17.498579 24.389149 7.826542 1.9727271 0.19946903 -11.099411 10.114825 17.388693 -32.914513 -5.6077976 17.099031 -1.2178776 4.1044 11.98945 -21.46636 14.595122 -41.52902 0.009995693 -13.473661 13.202401 -27.120735 21.303993 -1.3819274 8.087548 -31.819708 -15.034111 13.031277 12.903946 26.946865 -0.27275243 -10.048336 1.4591776 10.995355 0.9818958 -6.2770734 -4.8122177 13.429317 -15.478715 -1.7190092 -8.579709 -23.110142 11.040111 37.66685 15.217643 -3.350859 16.08116 -10.7934265 5.056256 32.87653 -21.574757 3.6671336 -7.2475863 3.3218896 -29.328388 -6.274796 1.3116975 8.161633 1.8639765 14.612325 16.701672 31.868456 -16.080492 -10.27705 1.0407796 14.039347 18.480133 40.024734 0.59275985 -8.698284 -3.289167 -7.860419 -3.0638947 -24.43822 -0.5432181 -0.7789002 8.64678 33.707153 -4.704249 -0.77438396 1.1208215 23.015331 -8.1136675 43.663998 -8.79155 33.456448 -13.997738 -5.597316 -41.31963 7.0762253 -0.666878 21.555544 19.029276	IlePsi(CH2CH2)Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IlePsi(CH2CH2)Ala group attached to the amino terminus.
65808	-6.3302436 1.879204 0.25577128 -1.975739 -1.0625012 -6.1285095 -9.097898 -1.5938886 -5.0068793 5.374243 10.054459 -10.973247 3.8980668 15.336162 6.2624006 -1.788879 6.4821463 1.3630499 -17.378044 8.549242 -3.361885 -0.7945544 2.0284271 -12.889163 -5.0112844 1.7046137 -2.83711 16.048096 -2.9942634 -5.4283133 5.037808 -1.1949357 2.0287998 9.411539 4.6977234 4.537182 0.34344247 7.4121666 0.10923716 -2.9684196 -0.94072175 1.109132 -2.5493884 -9.813185 -0.22943512 -9.845688 8.999584 -8.47444 3.2960844 4.6470137 9.215345 -3.1247215 5.7176456 4.63877 -0.40839496 0.41439563 -0.55022615 -4.9637856 -5.1739135 -5.4966593 -7.696295 -4.200051 -2.6187205 12.670891 2.9663646 -3.645182 1.4024503 -2.8487058 1.6822999 3.7895157 -0.26557237 1.5685933 -4.99774 5.650155 -5.1640463 -0.5903363 -7.2711053 11.022764 10.320027 9.759084 -1.6299213 -2.287526 -1.2508702 3.189418 1.915648 -2.9660172 0.19482002 -3.2470193 16.154577 -2.217234 -4.7855105 -4.8313904 1.8364083 -0.83142173 4.6286054 3.24702 2.8823702 0.7491019 1.5664738 2.9909801 1.8037827 -5.3835025 -4.5395246 -2.2302601 -2.2954223 7.2173424 2.4684153 -7.950345 2.3188496 8.004658 -6.1896715 -3.7095428 -11.496926 -5.776377 6.6136036 -2.048734 2.5726302 4.4877343 -0.058549512 5.9352293 7.2272677 -0.20203428 -2.7534995 1.3656507 8.430587 -15.193413 10.722387 8.092632 -3.284693 6.37748 8.992718 -3.9628644 -12.814358 4.096001 9.038418 4.8070707 -1.7375381 -0.1710285 6.4506598 4.4317694 -10.288985 0.46853182 -1.0514705 1.6376708 10.323378 -14.401448 -4.0216203 2.6292195 -9.718472 5.3056192 7.1142306 -7.135094 -14.093182 7.534925 -2.846103 3.8880193 3.6220636 2.2123723 6.4324875 -6.6091747 -6.721302 0.41457337 -4.9293585 -3.9375784 9.399657 -2.9600596 11.778729 12.201136 -3.293915 -1.4223112 3.5967216 5.3675766 5.319816 -0.7435337 5.3824506 -7.5856185 8.906448 4.870809 -15.004909 -4.705902 8.486875 -0.058395453 -4.879198 -2.9135213 7.633525 -1.4312452 -8.666166 6.5334344 0.90534854 4.5008297 5.2459717 -0.7692443 -0.03808844 -2.8819666 -0.5819991 -0.9258879 1.4184186 -2.5873895 3.973683 1.447594 4.13098 -5.02072 4.509924 2.2479017 1.3486418 -2.1114311 -2.912317 -0.11486238 4.325761 2.581151 -4.3124933 7.1310005 3.3215468 -2.8695896 5.8119955 3.826301 -4.4394245 10.392576 4.0910635 -0.6180014 5.865738 -9.422617 -7.868152 -0.08225688 -11.814851 -1.3851608 6.6322646 -1.2528754 0.13514662 -1.2624217 3.86891 14.213008 -2.5963612 -5.910582 -0.4154686 4.2930937 -1.9234414 0.4015789 -0.8958904 -0.2910542 0.76694715 -3.0281575 1.1858144 -2.7215462 0.12239039 0.21493004 5.0611196 -2.0398555 -6.2147036 3.4181879 -0.0014424846 5.61235 11.617978 2.323914 -5.92329 -2.4443898 2.3604522 -9.067102 0.7784873 -5.316425 -1.7436517 -3.1724887 -6.4272547 1.4299657 -2.5392873 1.0373362 -0.23010725 1.133773 1.9645747 4.3707085 0.87718457 -7.407051 2.75983 10.456529 15.922043 -5.280388 1.8459154 7.9233217 4.3619957 -3.479504 -15.48968 -9.477423 -15.729255 6.848323 8.865207 -0.7860038 7.349366 -2.7262697 6.6583753 0.8854873 3.9799187 4.8488636 12.347138 -6.3845205 3.4854882 -8.691249 -1.030439 3.450358 5.534084 8.533029	Dexverapamil is a 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile that has R configuration. It competitively inhibits the multidrug resistance efflux pump P-glycoprotein (MDR-1, EC 3.6.3.44), thereby potentially increasing the effectiveness of a wide range of antineoplastic drugs which are inactivated by MDR-1 mechanisms. Dexverapamil exhibits lower calcium antagonistic activity and toxicity than racemic verapamil. It has a role as an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor. It is a conjugate base of a dexverapamil(1+). It is an enantiomer of a (S)-verapamil.
1727	-1.3038456 2.2506952 -1.6477842 -0.99840194 2.0038614 -3.195004 -4.279861 1.3448981 -1.4834851 2.0237541 1.4709442 -2.7185645 0.8110479 1.6770808 1.4154575 -0.54522675 -0.10272352 0.45100546 -4.0579247 1.330331 -1.9625962 -0.5644335 -0.26448333 -1.4635404 -0.13261056 -0.075110264 -1.5619055 2.0715644 -1.0944545 -2.4024198 0.11078846 -0.0201406 1.7063539 1.5406507 0.07696202 1.3161184 1.3930866 0.6917793 0.7220198 -0.54199785 -1.0183474 1.231777 1.5920315 -0.29813004 -2.0240102 -1.4214981 2.776689 -1.869226 -0.6075188 0.6048071 2.2114844 0.017335787 2.1567445 0.33663812 -1.7013309 0.09338944 -1.2868147 -1.8315895 -2.175619 -0.7766562 0.52409506 -0.8517976 0.88817 0.48052335 -1.3710487 0.2629086 -0.3968857 0.23975194 -1.032578 1.5789542 -0.15003608 1.2758577 -1.2595786 -0.17904776 -1.0086969 0.9599373 -1.9011958 1.8243194 2.1009805 2.763968 1.3989438 -0.81274045 1.1325566 -0.13567907 -1.4384058 -0.39683443 1.0355551 -0.82877076 2.4209926 -0.6176206 -1.8293836 -2.85916 -0.4089351 0.23846224 0.06748991 -0.008307902 -0.8675403 0.39448863 -2.4822211 -1.1615094 -1.8474255 -0.69590265 -1.4254045 -1.6072581 1.2581679 0.6662179 0.5492711 -1.6566507 0.5329953 0.21171142 -1.6621258 -2.31361 -1.4703315 -1.5700455 3.3533247 -1.1946896 2.3113112 1.3281971 1.0535084 1.6733445 0.44167304 -1.655665 -2.7264059 -0.13643762 2.7550604 -1.395497 2.8605442 2.0516658 0.9022471 0.5178534 1.6388255 1.2182822 -1.9905071 0.3588085 2.739566 0.7214781 -0.74609417 -1.918251 0.65281415 1.5138931 0.846647 0.5856292 0.62378764 0.9814226 3.3069277 -2.8727548 -0.41210324 0.8842778 -3.6489859 0.83057773 4.2346277 -1.745045 -4.06383 -0.11237297 -0.8402827 -0.2515242 1.3570805 -0.3449237 0.739503 -3.1502404 0.9419857 -0.818907 -2.0365644 -0.79466605 1.763612 -2.091669 4.7383447 1.111477 -0.19435327 -1.5497147 -0.41880178 -2.167259 3.2194324 -0.31142783 1.8479815 -1.8656291 0.98280764 -1.2077914 -0.9641462 -0.15087682 2.0441377 -0.71939784 -1.2943059 -1.8741642 3.156887 0.5727031 -2.1718743 0.33873641 -0.6034952 -0.17522083 5.156922 -0.9281936 -0.5728132 -0.57183975 -2.19098 -0.6914959 0.4094878 -0.88614863 -0.027005102 -1.5469251 0.8780209 -4.1728 0.72813576 0.9434812 -0.010207549 1.8746243 0.48511454 -0.52712405 4.01381 1.6359515 -0.36047462 3.6668794 1.6560559 2.739804 1.4351321 1.2605536 -0.6825495 1.6924593 -1.3701383 -1.3878536 1.3232311 -6.188981 -3.172432 -1.0127213 -2.2169716 0.58849037 2.095919 -2.1288848 1.3988533 -1.6476022 -0.43657282 3.7577822 0.92157435 -0.60710156 -0.7043636 1.9599957 -0.5390786 0.07904734 1.68485 -0.17875686 0.13464586 -2.3103623 -1.7733424 0.90306413 -0.19821319 -1.4761702 2.3786855 -0.044756576 -1.4648671 0.42445534 0.9941312 1.5293609 1.7038764 -0.41701135 -1.1816217 1.148475 1.2884899 -2.4785857 -0.79595506 -2.0155158 -0.52903837 0.13186368 -1.900718 2.683359 -1.518964 -1.0548421 -1.4788439 0.70194376 0.32714498 2.7426867 -0.04613797 0.472562 1.412167 2.2388792 4.489684 -2.3299818 2.3184772 1.1400981 -0.69696367 0.30849296 -0.92168033 -3.1188512 -0.5047985 2.7008083 1.1285061 -1.8775063 1.956022 -0.8374138 -0.21585758 -1.5130862 1.980969 1.0013815 1.4215404 -1.1122653 0.52706313 -1.3051699 0.59758335 0.5368574 -0.076653376 0.3483389	4-aminopyridine is an aromatic amine that is pyridine bearing a single amino substituent at position 4. An orphan drug in the US, it is used to improve walking in adults with multiple sclerosis. It has a role as an avicide, a potassium channel blocker and an orphan drug. It is an aromatic amine and an aminopyridine.
56927850	-1.0632485 12.911507 -0.3592344 -3.2317214 -2.0624502 -22.785765 -1.2779567 3.5705588 8.614458 6.3469105 6.746334 -9.639897 -6.214379 7.1982217 1.7830211 -2.3710883 6.40178 -5.4083095 -25.152992 12.811529 -8.258591 -18.06553 -14.042401 -5.516281 -9.344033 1.9922726 3.2591605 10.215916 -0.29542914 -11.152905 3.242649 -3.9691277 2.7472754 11.415527 15.82744 4.2033296 -1.4157704 8.550797 1.7045594 -0.6104382 -8.486641 9.724615 0.7177255 -2.5311413 -9.880541 -1.0438062 2.2619 5.19711 -4.4349566 13.915202 13.570607 -2.484333 7.6070404 6.796967 12.211591 0.6775409 -0.9844762 6.761506 -5.1772757 -5.514532 7.5533075 -8.111428 6.865175 10.578283 -10.839481 1.1615176 8.205689 5.1738205 2.2571073 -3.5730803 2.1264048 6.1326056 -17.567268 2.3372288 -1.2959509 -1.9685252 -16.069794 10.751104 3.6464014 7.097436 -11.1407795 -10.604827 -3.6566365 6.365496 4.6512566 -6.0429277 8.7891245 4.3909063 11.56902 -4.0138254 -2.468733 -3.4913177 1.5019497 6.8794203 -5.1233883 2.8599985 10.522167 -1.1747849 -3.0409646 -3.8430073 8.506467 -0.52047545 -14.806524 -3.6378424 7.0843434 -0.89925474 -2.5890732 -0.6572145 0.8598086 12.618334 -10.068998 -2.263052 -4.034779 -1.0408775 17.163343 -7.368699 -1.6483266 5.939392 11.604713 9.55771 7.6044784 0.44113883 -15.28354 -3.162749 11.09362 -16.002848 20.912287 14.776859 -8.568979 12.771259 4.023622 8.548835 -20.40718 16.93622 24.741945 -0.038963884 4.6309795 -0.07810312 22.76259 14.481595 -1.540422 -4.04802 1.370517 9.034887 22.431515 -14.068171 -7.1318727 19.64708 -12.985536 0.6141448 7.338427 3.0572135 -18.759861 4.0895433 2.2963343 4.8152003 19.565321 12.546244 17.992073 -9.7292595 -16.124355 -3.0233896 -15.54089 -4.8707223 2.903651 -8.576731 30.024635 9.225009 -13.622309 -1.7554955 6.6656256 8.154634 12.306056 -2.991184 -2.0980017 -2.6367362 20.481388 14.131267 -2.5542624 -1.3892565 -5.0128503 -1.4237622 -10.169758 2.23207 7.28178 0.15959837 -1.5171119 -3.770674 4.9124255 -1.8877099 13.998349 5.224457 5.5526485 -1.5040417 -0.6668546 7.3862386 6.883354 -0.32631332 1.0621786 -0.3998715 -3.7327082 -3.6488945 6.1931314 13.884381 5.3621163 1.4505558 5.5015354 -3.9603884 6.4751115 8.15187 5.7400823 0.6303134 -4.657741 3.0015302 0.20996864 10.182824 -3.477076 2.4262855 6.6914253 -2.1936188 -0.6376555 -6.9953876 -7.166916 8.415139 -10.874369 -7.1929035 -7.97874 3.678422 -0.29581118 3.7118936 1.9288781 6.848277 -2.1054664 0.5462977 -0.45273286 0.64087576 9.255602 -0.015321955 -10.616223 -9.169912 2.1980257 -1.4436847 -4.900372 -2.532931 7.2090735 -3.5018399 0.776419 -5.6309566 -5.2096753 -2.1819103 9.626567 5.880569 -0.6303594 6.291973 2.221135 9.472743 1.9085814 -12.963341 -3.864379 1.0674741 -5.52858 -6.0457687 -1.8080815 1.9018229 2.1199963 -3.6150892 6.233235 5.3554583 8.81456 -3.8587525 1.3994081 3.596683 3.228022 0.98416865 17.57442 10.055204 0.5995263 -6.8488464 1.5817502 5.676819 -0.93726563 -2.9708881 0.8684386 3.0241673 8.784425 -10.382109 -4.90221 -3.760581 8.974794 -0.51371634 10.2605715 -10.873822 20.141705 -7.3561563 -0.37796706 -19.063637 -4.809538 -2.072303 7.464928 6.8671875	CMP-pseudaminic acid is a CMP-sugar having pseudaminic acid as the sugar component. It derives from a pseudaminic acid. It is a conjugate acid of a CMP-pseudaminate.
70697861	-1.8046639 15.225441 -4.9518905 -8.509942 -9.915907 -22.732393 -12.544719 4.504189 8.344708 10.261832 12.896257 -7.836308 -2.3972635 16.619144 6.0404444 -5.665582 18.728107 -0.78436697 -31.292505 10.216974 -3.303949 -19.390251 -13.1607685 -3.9039807 -10.684358 -8.221319 -0.7082586 22.154776 0.35729724 -17.833408 4.070433 -7.873258 -0.43086585 10.781 16.32814 2.567823 4.108192 13.506126 -0.08810273 -3.7362583 -8.216843 18.551008 9.049875 -15.837323 -7.3093495 -14.554594 5.635381 0.9958218 -0.081879914 14.452438 21.291395 -8.546108 11.75259 5.9537144 7.764445 2.1395364 -12.444094 -1.040264 -11.306522 0.6623266 8.887727 -6.462788 -2.9235501 20.80817 -12.399725 6.2016883 10.485847 4.6413035 6.051539 2.3768647 -8.367705 5.9781594 -17.165627 4.2900844 0.5480483 -2.3042078 -23.718922 22.05728 9.733037 20.412643 -7.286787 -5.7703023 3.0993102 13.284485 -2.8873856 -10.305163 9.683616 -7.1819577 24.776554 -8.476684 -4.4847193 -5.4503565 -3.9744093 5.5367756 -7.5933657 3.746053 8.83844 5.514704 -6.6784673 -9.387753 0.7077469 -15.166313 -18.114544 -4.875543 11.790094 6.58637 0.34130394 -21.28579 -3.4976313 11.468409 -6.250701 -2.3937888 -5.7178297 -7.881387 24.649174 -11.763891 3.9579124 8.554327 11.286936 14.652153 2.2809987 -0.48482844 -8.47669 -3.3405542 18.31132 -27.190111 25.830795 13.689851 -1.6529639 16.653276 9.788261 6.9690537 -25.9158 19.004421 30.464226 10.772991 0.65281683 -5.235862 18.450193 24.758207 -4.560855 -3.0177524 -6.290354 5.346608 21.602743 -21.077562 -8.955517 12.673538 -20.316088 -2.7050881 11.016913 -2.2401772 -30.569471 8.143147 3.6690135 -2.5745058 16.801134 6.9571857 18.61983 -19.882057 -17.964338 2.2638488 -11.47583 -8.571343 0.5243447 -6.513573 38.66793 17.066547 -26.509542 -6.62415 8.919675 14.035883 13.38122 7.8490977 -5.6609216 -10.129426 11.157987 17.303904 -9.8493595 0.20911187 2.1352184 -0.93392414 -22.056993 -2.3798385 3.921998 -3.7718463 -16.43371 10.905062 0.26442385 0.24605928 19.272919 3.2922552 2.2434535 -1.2294931 3.3165832 -5.6608095 18.30824 -0.013168894 -0.11154942 7.448021 -1.3204616 -12.888485 3.7533357 20.9511 4.6192594 7.2525463 12.245214 -0.4382792 14.9780245 12.993977 2.2166822 2.5117362 0.51225334 -8.845785 4.5221953 10.582197 -2.1464922 3.4247334 3.982815 1.8903788 5.4918313 -15.453579 -14.728026 2.4635024 -13.043528 -5.593701 1.8297985 2.844484 7.84228 1.5892802 8.38158 14.2457285 4.1179547 -3.3086743 -4.1158514 5.174649 2.28163 -0.50812757 -10.781658 -9.6360235 -3.8056064 -4.1189976 -15.397052 2.7911005 -0.568784 -10.766975 4.895879 2.7785451 -13.241524 -7.6510673 11.571595 10.647773 -1.4401103 -0.52080554 -5.2361984 8.812687 3.6429791 -12.205148 2.4998312 -2.4315846 -9.426981 -5.316352 -8.336106 0.09578639 -12.795702 -4.13726 -6.0406456 4.3130226 7.712142 1.6229197 4.6070065 -11.033591 4.217531 21.304043 22.439972 -4.60586 -0.21374555 3.4363143 -4.401449 -0.66818297 -24.278685 -10.654985 -8.694428 16.654516 5.7967467 -11.39643 -1.4430165 -6.936233 15.348317 3.1398191 11.091653 -3.3647947 28.889492 -3.0777202 -0.6605945 -26.76475 3.040941 -4.653544 5.1081157 17.923721	Emarginatine F is a sesquiterpene alkaloid that is a macrolide incorporating a substituted dihydroagarofuran and a pyrindine ring. Isolated from Maytenus emarginata, it exhibits strong cytotoxicity against human epidermoid carcinoma of the nasopharynx (KB), ileocecal adenocarcinoma (HCT-8), melanoma (RPMI-7951) and medulloblastoma (TE-671) tumor cells, and against murine leukemia (P-388). It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a member of methylpyridines, a pyridine alkaloid, a pyridone and a sesquiterpene alkaloid. It derives from an evonine.
93939457	-0.36605972 7.30617 -5.4934072 -3.9466412 0.97695607 -9.010595 -10.219077 3.172466 -3.8041124 3.6171658 7.753773 -8.654503 -0.42846572 9.163222 3.043091 -2.7576232 4.634394 -0.32829916 -13.033102 7.011614 -7.566747 -2.9623654 -2.187075 -7.450327 -0.22945446 -1.7308948 0.16533114 10.493733 -3.4387891 -6.1412597 -3.2986846 -1.4515136 3.068149 8.860393 1.1828148 5.684145 1.7852021 4.5230484 -0.78965867 -0.3681634 -5.223612 1.9524785 6.6207867 -1.8832562 -5.595581 -3.680052 10.244214 -6.4789433 -4.2059665 5.3925304 8.3457575 0.35319942 5.981097 4.5874233 -1.5876818 2.2457647 -5.4412985 -4.046167 -7.024376 -0.8440773 0.6587329 0.059061617 -1.5540609 4.911366 -5.7859597 3.399473 1.2563877 4.188195 -1.3598776 3.9057074 0.7574583 3.8974426 -2.417344 -0.780421 -2.5218077 -3.7094626 -6.0606437 8.453701 10.689168 10.9976225 1.6472175 -4.7466817 0.9590788 3.2650084 -1.9153184 -3.8224137 0.05919697 -1.5830222 10.132869 -3.5352843 -1.5842198 -6.299633 -2.3116333 3.5122652 -1.9570465 2.9119325 1.5461098 -2.0582263 -8.357083 0.58688265 -2.8629515 -4.600533 -10.016518 -0.8941016 6.683949 1.5758537 -2.3668535 -5.7846303 -1.6692063 4.820375 -6.1761193 -4.8848357 -1.976866 -4.264509 5.990286 -4.4931703 5.844022 2.7683127 1.0162193 9.531747 2.4334092 -3.7097745 -6.855445 -4.6189513 8.804449 -6.614667 9.759314 2.8694217 0.061484396 2.6136239 8.306951 -0.79735684 -10.288429 5.9009714 8.602626 3.3900323 1.63636 -4.2105765 1.6147909 8.356621 -2.8443532 -1.5183291 -0.98707795 2.8154716 10.838961 -4.472342 -4.72413 6.3419676 -7.825341 0.63852686 9.336798 -5.6236835 -10.41824 0.49018037 -0.11134796 -3.1113212 5.9007683 -1.2913005 -0.64550275 -7.860153 -3.5936673 -1.3670627 -8.245214 -0.7468742 2.3064013 -7.6580076 14.117294 5.110037 -6.211083 -5.885045 -2.5231185 -2.7785518 9.629674 -2.2355921 3.1222231 -4.507556 5.4711833 1.2750515 -5.09268 2.0730026 7.912255 3.025637 -5.129031 -2.3630161 4.730083 0.8054791 -7.798935 3.1972349 -0.39963982 -0.051336393 10.136892 0.21731168 1.3293278 -3.1938546 -6.36814 -3.12104 4.0402455 -1.6014466 -1.128492 -0.6674626 1.018077 -12.896849 2.9113586 5.8442307 2.4701846 4.6437407 1.0170091 -2.638812 7.6550894 5.6589127 -3.132377 9.285922 2.16954 3.116154 7.929987 3.3037007 -2.9031816 0.7245705 -4.846243 -2.3071558 3.476361 -10.306171 -8.605961 -2.6812365 -6.80958 -2.0214868 6.6166306 -5.980076 2.4616988 -2.974802 3.6950152 10.832124 3.6259212 -1.7022157 -2.305144 3.7425017 -0.87009025 1.0451734 0.6968614 -0.3166357 -0.87198025 -7.7077737 -4.208535 2.494887 -5.899014 -4.275011 8.302668 1.3680352 -6.217744 -0.5802111 3.61666 7.118887 5.3303056 -1.0831753 -8.00969 1.1163809 6.364659 -5.2204657 2.568777 -7.1694098 -0.362315 -4.030109 -6.984042 3.1518908 -9.384634 -3.043375 -0.7704484 2.7616029 3.010303 6.8038454 3.415291 -4.7623777 2.580701 12.861927 14.048469 -8.224578 2.8481686 5.1504874 -1.2246407 -4.5685616 -12.449274 -10.303121 -5.104822 8.550713 3.8203757 -5.3771844 4.2690864 -1.7620966 7.916798 -0.8254384 4.321151 0.20528239 9.1503935 -3.7081113 3.2446644 -6.2989564 3.1757064 2.7317197 1.599933 6.3840027	(1R,5S)-benzobicyclon is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1R,5S) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is an enantiomer of a (1S,5R)-benzobicyclon.
21120349	-2.718521 7.319023 -0.09569116 -5.1283116 -3.7741256 -11.61106 -5.2087736 2.6188645 -1.6526806 1.8528013 8.768958 -8.802029 -0.28292373 7.026664 3.7967424 1.0827721 3.6252654 -0.06439549 -15.380005 5.263361 -5.9587383 -7.6065993 0.24980766 -6.3581505 -1.5099446 0.82888305 1.9235576 8.655622 -3.2680004 -6.5170145 0.77370304 -4.9390016 0.061582156 5.782509 5.3228545 6.0561085 -0.7557254 4.315984 -1.4941305 1.6684915 -3.9838145 -0.87711775 -2.5575194 -5.996746 -1.9100146 0.4935854 4.0993333 0.7044947 -1.037554 9.5453825 7.4964914 1.4142833 3.3431146 2.9005156 2.2604122 1.8450586 -3.0414417 0.9983989 -2.6840217 -2.5322013 -1.610533 -6.4352517 3.1542768 5.0811296 -2.1912842 -0.4890464 4.8726287 1.8402146 -1.3011578 2.1729302 4.0080247 4.1019278 -3.3065267 2.0353112 -4.8470826 -2.9996502 -7.524902 6.1319933 5.173613 7.4635406 -3.0302417 -5.580944 -0.54234326 1.6965121 2.3081305 -5.0313 1.3965242 1.3019717 10.571246 -1.289441 -0.98872256 -5.760543 -0.26540983 2.2467372 2.708281 4.241894 1.5932022 0.8540347 -5.4843125 -0.048639566 4.326628 -3.4399292 -7.6275625 -5.1303616 2.6320326 -2.7891555 -4.5397205 1.7710302 0.9580874 -1.524736 -4.1318917 -4.902081 -4.302639 -0.15508734 6.0296206 -2.6934528 -2.647954 1.8106942 2.6073408 6.387437 4.0385513 1.9807231 -6.9474125 -2.0482883 5.084715 -5.910986 7.2171187 8.700506 -5.0310335 1.7311368 3.3848608 3.0157523 -7.9579697 1.694504 9.122736 1.1785632 -2.8631625 -3.16854 9.597574 4.2993097 -4.546428 -2.2095294 -1.0157766 4.6668787 9.994574 -9.689309 -1.7007976 3.1998687 -4.4418488 0.81187177 5.3399076 -1.1455395 -13.062575 3.156098 0.67436254 3.5114477 6.944591 3.8513 4.371807 -5.013491 -5.1882563 1.2793992 -0.7993221 -4.481281 5.6160345 -1.8242929 12.202262 2.1555316 -2.5647733 -0.6319975 -0.47065818 6.2484117 4.3793445 -2.5401237 -2.3644755 0.8915436 8.504039 6.1559916 -5.042217 -4.4402246 0.23531005 -2.9968762 -10.248379 0.33166635 3.7285523 -1.6150509 -2.97056 1.5430868 2.9984827 3.9244 5.091534 4.7700644 2.490744 -0.74249995 -2.9627483 1.769719 5.306381 0.1727701 -0.7143894 -2.3809688 -0.37472072 -2.36604 4.3083925 3.5341954 2.851229 -0.53193694 -0.8423614 -0.2850384 5.2730255 1.792692 2.3759837 2.0561273 -0.13814619 -0.3200959 -0.061361134 1.4429682 -2.2039282 2.2774765 4.398161 -4.019786 0.011131749 -1.4640778 -2.5453053 3.0133731 -6.9748693 -0.5879005 0.108594924 1.4807379 -2.9339337 1.0770427 3.5236566 6.1170454 -0.66937834 -0.49508193 1.2525222 -2.7243943 0.44658142 0.08860925 -4.241532 -4.259087 -0.6416794 -2.6175961 -0.45766005 -1.5955768 5.898664 0.43596452 -1.8892492 -0.77404904 -2.0497944 4.3288836 4.573754 5.228702 1.5468721 4.265831 -1.1133891 -2.296114 2.3959787 -4.8502083 0.12549962 1.0746017 2.0898297 -5.247204 -2.3003514 -0.42235088 -3.179739 1.4846978 3.118458 1.7408545 4.8706 -0.66550684 3.3960967 -2.9897327 -3.8959134 5.387765 8.969055 3.9942982 1.5184159 -0.13374087 2.163116 0.49207574 -6.066053 -1.8128387 -2.2461073 4.4506607 9.744606 -3.2805285 -0.35513765 -0.19350055 6.9438224 2.9119074 2.6369348 -0.106851086 8.249156 -6.2754974 -0.4057695 -7.032356 -0.88498986 -1.7868819 4.6526976 3.416377	2-galloyl-D-glucose is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of gallic acid with the 2-hydroxy group of D-glucose. It has a role as a Camellia sinensis metabolite. It derives from an aldehydo-D-glucose and a gallic acid.
442753	-2.333925 5.524785 -5.5074153 -5.2222686 -1.7501637 -8.864052 -5.604044 1.6996801 0.9017549 0.10001637 11.456233 -11.93972 2.0095046 16.556566 8.090504 -1.1430974 8.6604805 1.9888186 -17.106853 6.1130104 -0.9323857 -9.4364 3.1825268 -6.8907804 2.9066296 -2.8548076 0.27116978 13.483915 -2.7428715 -4.9282513 -0.23622465 -0.7069332 4.8131127 6.743291 1.1432815 7.500253 0.42228183 3.5177548 2.473839 -3.4111419 0.25584105 2.712049 -1.2007408 -12.777481 2.4718876 -3.5964186 11.16658 -6.3761363 3.473176 8.916366 8.923988 -0.81208897 3.8095992 7.4928617 -2.4581714 3.4499967 -8.401267 -6.983654 -4.125482 -2.8166971 -4.3984 -1.81993 -3.273024 2.6071138 -4.517467 -1.3670466 2.7021618 6.2885513 -4.1360865 9.442312 6.4945145 -1.7953804 -2.3740597 -1.0577505 -3.2436764 -7.0450773 -10.797988 13.666995 14.241596 14.586077 -0.38839138 -6.878237 -0.62324107 1.5315942 0.4653169 -2.2204866 -1.5890354 -6.792344 12.426302 -4.8077693 -3.3013673 -5.4380026 -1.1154188 1.7408851 2.4537086 5.746865 3.5795121 2.1566088 -6.6208634 0.13822338 0.51441765 -13.268121 -12.173014 -3.1528015 7.064944 0.6106007 -1.7787609 -6.1505256 1.9641755 -2.328954 -5.4765673 -4.450507 -4.651812 -1.6600788 9.971182 -4.6404576 3.2490342 -1.9421023 2.6226385 9.400208 6.8309727 0.46185154 -7.2847223 -3.4459634 10.781093 -8.888626 8.828566 5.223785 -5.9734545 4.303725 5.511443 2.166507 -13.972884 -0.42487624 14.730011 8.377921 -1.3761778 -2.9480703 7.775076 13.930473 -6.688163 -3.7535036 -6.9453263 5.374708 12.519762 -9.952767 -4.7408934 0.5750168 -9.829844 2.3808446 11.468891 -4.616209 -23.88762 5.866023 -3.2050827 2.4493725 9.6158495 1.8423567 -3.3130212 -10.683328 -4.773365 2.0958214 -3.3862476 -3.6088216 10.718906 -7.1347218 14.922969 8.1572695 -4.2295895 -7.1801643 -1.2466177 2.1226728 8.464309 -3.0971262 0.63241583 -2.6453497 6.6963954 2.6103613 -4.128632 5.4160733 6.80014 -2.655295 -10.865752 -5.6631503 3.107283 -4.3736014 -10.912544 8.086281 -0.4856791 1.832004 3.439016 1.5925081 2.338216 -0.86695194 -10.516014 -2.1876662 5.701737 -5.620163 -0.9001078 -1.2943457 2.029175 -12.070406 2.9048645 4.8415947 -1.0704659 0.86369157 -1.0149517 -4.1358705 7.9561763 2.5653632 -0.85761386 12.313816 0.26427162 0.42362136 5.083471 0.09011466 -0.6280058 7.394771 0.47514278 -3.4276147 3.4186087 -9.141053 -6.4789705 0.43027008 -9.055917 -2.9258006 9.60579 -4.867695 3.1185575 -8.147482 8.151227 13.8981 2.7596567 -5.163549 -4.5697823 0.15710607 -4.3517594 -0.6254151 1.7242683 -5.737246 -0.50897324 -7.999344 -7.9520454 -0.8922857 1.4298518 -5.253159 4.6055446 0.043857593 -2.2429266 0.6327467 1.9254218 9.074574 5.303913 0.28435448 -3.9858806 -2.091802 3.3598757 -6.962818 3.1814508 -7.714975 0.2165684 -10.767479 -8.746191 4.8147607 -8.030812 2.7926579 1.933213 2.1534646 0.53790456 5.36617 4.9263687 -3.0286224 1.537571 15.151229 11.619429 -3.6583269 6.3499165 6.9331903 4.0375614 -2.8334043 -16.365377 -9.173417 -8.288085 9.177454 9.384117 -8.736204 5.5247746 0.7536495 10.786545 1.1389105 0.001259841 1.3069363 10.115308 -3.3706126 2.5075636 -8.1785345 5.3863525 -1.5310991 3.5977933 9.083017	Knipholone is an anthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 4 and 6, a methyl group at position 2 and a 3-acetyl-2,6-dihydroxy-4-methoxyphenyl group at position 1. It exhibits antioxidant, cytotoxic and antiplasmodial activities. It has a role as a metabolite, an antiplasmodial drug, a leukotriene antagonist, an antioxidant and an antineoplastic agent. It is a polyphenol, a methyl ketone, a member of methoxybenzenes, an aromatic ketone, a member of resorcinols and a dihydroxyanthraquinone.
322636	-1.5375652 4.230331 -2.4526565 0.5813274 -0.26289487 -4.155742 -3.053617 0.26926818 -0.37221515 0.6087763 1.3523366 -2.7694561 0.07389555 3.9318576 1.7794135 -0.23702584 1.5664212 1.2905499 -4.962253 2.0389519 -1.5665395 -1.8358068 0.004056081 -1.9809912 -0.95716166 -0.17229429 -0.46953684 3.1657653 -0.63271487 -2.2257042 -0.5643142 -1.9097416 2.5561042 2.6095808 1.0236951 2.2216542 0.82418144 0.6487095 -1.0342034 -0.3658979 -1.3031691 1.8750443 1.0533091 -2.0938535 -0.8518684 -2.5580525 2.6084747 -0.28957483 0.094933175 1.6122547 3.3945618 -0.46654886 2.240833 1.3824005 -0.9926084 -0.39329505 -1.8893751 -1.801007 -1.7816024 0.20470732 0.29337898 0.32405534 -1.1564507 1.3875585 -1.1785605 0.114060566 0.4088546 2.5020757 -0.8068211 -0.14342797 -0.035350174 1.1875523 -0.77766335 -0.05872567 1.0875871 -2.2325387 -3.033546 5.050436 3.5952382 4.0946 2.087442 -2.439642 1.4424114 1.5207765 -0.9202664 -1.2967718 1.3544668 -2.119177 3.87765 -1.5187361 -0.2776369 -2.5839477 -0.1828432 1.0046597 -0.61162794 1.3382374 0.38940573 0.5570102 -3.101809 -1.1876941 -1.6091363 -2.5133264 -3.843028 -1.087893 3.6991377 1.0703297 0.80882627 -2.3854196 0.6994098 1.0769929 -1.1922566 -2.2730165 -2.1254885 -1.2014493 4.611219 -1.8748201 1.2061054 -0.14908808 1.4852633 3.2079432 1.3063065 -0.5918234 -4.6437 -1.6735979 5.0273676 -4.7272267 3.8521342 1.9182088 0.03436414 2.32494 2.117398 -0.7737542 -4.0962667 1.3391492 5.313497 2.4498165 0.028244287 -2.6456666 0.23412654 4.2091885 -0.83299756 -0.74111 0.19410849 2.4607713 6.2038445 -1.7314239 -1.2820995 1.8936199 -3.10717 0.21275869 4.367897 -1.7677195 -8.028051 1.3108311 -0.4665562 -0.8617741 3.9337864 -0.26481888 0.82595253 -4.4429407 -0.8986013 0.44327405 -3.2887104 -0.952887 2.9511356 -0.6921496 6.817967 2.7847905 -2.9582682 -3.7780616 -0.69979495 1.161248 4.1016803 -1.5988246 1.3017782 -1.5688472 1.9446219 1.4116755 -1.6868435 2.3473916 1.1949301 -0.7857865 -3.719973 -2.1259155 1.903609 -1.3467526 -3.0288544 2.079352 0.7118354 -0.7379581 3.3036265 -0.013649438 0.07540834 -0.64646554 -2.9402924 0.07039738 3.1258712 -0.84155035 -0.47671542 0.39894527 0.23112348 -5.2064323 1.0485029 3.319729 1.2555071 0.7799675 0.45387584 -2.7603767 2.7709079 1.445275 0.70448667 3.4501789 1.3305415 -0.98466134 2.6192741 0.7186408 -0.5563018 0.9925445 -1.0910131 -2.2207446 2.4953098 -5.9453793 -2.6486506 -1.5945194 -4.15172 -2.064247 2.2783384 -1.8496878 1.2976298 -1.3819118 1.939648 4.241892 3.040327 -0.2790624 -1.237521 -0.9559726 -0.20030257 0.65797687 -0.41554913 -1.8204458 -0.2285265 -4.264775 -3.4344409 0.78393894 -0.07374628 -2.142003 1.5304792 0.059376713 -2.2347078 0.54826355 3.045437 4.1400824 -0.007239327 0.42270762 -1.7675765 1.182281 2.4793956 -3.3386853 -0.68313223 -2.7946825 -1.2283161 -2.1379304 -3.6463547 0.910788 -4.0744925 -1.0122864 -0.3232978 0.33082554 1.0872587 2.4815779 1.8478378 -1.7700117 -0.17452982 4.123014 4.406093 -1.2755843 2.2838125 2.8212204 0.11522758 -0.87224364 -5.452168 -3.2466717 -2.4867597 4.409423 3.3265429 -2.271646 -0.09275317 0.14335811 4.081581 0.0023050457 -0.12051652 -0.23696429 5.3924775 -1.1198292 1.8826723 -2.761787 2.466464 -1.8772321 0.29500133 2.6645534	HBOA is a benzoxazine bearing hydroxy and oxo substituents at positions 2 and 3 respectively. It has a role as an allelochemical and a plant metabolite. It is a benzoxazine, a lactam and a lactol.
67574	-1.7942317 3.372372 -2.8889408 0.14259532 2.9356523 -3.0418015 -7.6681833 -0.65588397 -2.189977 2.1155527 4.74244 -2.969632 -1.4526113 5.0829277 -0.87218785 1.352724 4.3882017 -2.1825297 -8.518395 3.6405258 -6.8589554 -0.9562381 2.9289885 -3.1535645 -1.6604843 -0.2981728 -0.2949112 2.826529 2.0126517 -1.3987796 -2.659657 1.06635 4.3427277 5.163145 -1.4771787 3.0912797 5.777561 0.7494641 -0.39741024 -1.40977 -3.1495156 -0.94973487 0.60481316 -2.9793994 -3.854964 -2.1101832 5.0207024 -4.1833396 0.23598859 0.4627828 3.1018271 3.465381 4.740604 -0.61622626 -1.1145504 3.4922752 -1.140239 -4.70837 -3.7899919 -2.3961399 2.9607337 0.9501736 1.4245337 0.07295897 -0.59714 0.95223445 2.2365408 2.2688277 0.4435215 2.432094 -0.6107432 3.8444276 0.15327354 -0.06175652 -2.2311041 -1.807123 0.6730367 2.2332692 7.5525637 1.3422892 5.237807 -2.3156004 -0.60481244 -1.1422043 1.5190005 -2.3131902 0.7511244 1.2892649 5.952975 0.3358863 -4.158926 -6.948629 1.3267443 0.87518835 0.21741709 1.6624293 1.7492664 -0.04097965 -4.456621 2.117704 1.7443957 -1.1714728 -0.20891094 -0.7330176 -0.6726922 2.8511887 0.5938248 1.9399328 1.7612365 1.9319863 -4.275662 -2.176564 -0.24087515 -2.5604122 0.5397615 -2.554854 -1.496208 1.0935856 -0.6435906 1.5993717 3.6526315 -5.2551446 -4.6766024 -2.2203605 1.1208977 -2.614075 4.8014746 4.052356 0.24414653 3.0659938 3.024694 -2.38486 -6.8238077 4.1381907 4.6513605 3.6905582 -0.6101674 -2.8028624 0.61267465 1.5077988 0.32482675 1.1282821 2.8504891 3.837454 6.090995 -7.3157287 -3.1067212 4.215331 -5.1413302 1.6095291 3.2294846 -4.998761 -3.4591992 2.850779 -1.8427441 -0.9152256 4.330607 2.0462399 -1.0994905 -3.148789 1.9407688 -1.8161775 -2.8384576 -0.4807899 -0.3124678 -2.8298736 8.258551 0.60587037 -2.0866501 -2.7657843 -2.2800674 -1.0185906 7.090688 -1.1967576 6.334068 -4.8154144 5.1346517 -1.5723444 -1.7115017 2.153714 6.1302414 1.125378 -1.5313897 -3.4559271 6.0460234 1.0145038 -5.8744373 1.1345675 2.3792253 1.3788598 8.884508 1.098413 -0.3435863 -4.417622 -2.5520751 -1.1303602 1.6019349 -2.6085365 -2.4703083 1.3576128 2.3656294 -3.1732492 1.6855022 0.4561536 -0.22417744 1.8042029 -2.7756264 -3.029246 4.6517444 1.2031898 -3.4079788 5.5651507 1.5320156 3.726412 4.7773037 2.4663682 -2.2802095 3.372902 -5.250444 -1.7737465 4.136392 -7.101432 -4.781063 -3.987368 -3.3555548 -1.55333 1.9256688 -3.0883555 3.070198 -2.1497679 4.3046947 9.776629 2.0890195 -0.9602076 -1.3335278 2.8962646 -1.0281142 2.4670913 1.6932945 -0.041651532 0.7468755 -2.1538582 -0.85345495 5.7934 -1.4337534 -0.8414618 4.9098806 2.1003492 -4.4645867 0.7165952 1.3108432 6.15098 5.636129 -0.781179 -5.825404 0.48590302 2.2626486 -3.794643 1.2606558 -3.6523526 -1.1251532 1.4088762 -2.6912792 2.4084632 -4.2085924 -3.241716 0.3302585 0.47111648 0.9541731 2.692726 2.6393597 -0.7733755 2.9487278 3.4049957 9.723391 -4.4612746 2.3049793 2.5519056 -1.2080791 -1.1933687 -6.1645074 -2.5595958 -4.9908166 4.276725 2.0061522 -0.86047846 0.08731953 -4.2030816 -0.14450765 0.47085196 2.9637933 2.8511722 3.6698365 -3.0756817 3.2262912 -3.9929643 0.731302 6.1579432 0.6295372 1.63207	5-amino-2-chlorobenzotrifluoride is a monochlorobenzene that is the 3-trifluoromethyl derivative of 4-chloroaniline. It has a role as an epitope. It is a chloroaniline, a member of monochlorobenzenes and a member of (trifluoromethyl)benzenes.
16736468	-2.4430685 6.577371 -2.4037664 -2.6361318 -1.5214965 -12.88393 -4.0306087 0.7618905 4.48609 2.6799958 5.6499743 -8.418803 -2.3063788 13.321322 7.085991 -0.2510238 6.988361 -2.16004 -18.590181 7.046169 -2.6578033 -10.603271 -2.8568928 -6.232843 -2.4726398 0.1694949 0.9672624 10.6079645 -0.12679932 -5.084429 0.8623025 -1.7919384 4.48841 8.033946 7.552668 2.575495 -0.37232542 5.4038305 2.0834887 -2.3975585 -5.8380632 3.865658 0.34136745 -6.4406004 0.009839267 -3.7497938 6.78166 -1.7553338 1.4116027 13.42624 8.89332 -2.44701 5.4929976 3.1843069 4.818939 2.3570247 -6.956436 -0.30148 -3.4437435 -0.89690167 -1.3884904 -3.419007 -2.6265554 4.5582066 -5.2364182 -0.062743604 2.3388746 5.225723 -2.7237158 0.9970264 3.5562747 2.936884 -4.8925066 1.3943306 -1.0945634 -6.3128815 -13.252047 12.084673 7.616216 8.605628 -2.486302 -5.6613474 -1.1092608 1.9700978 0.9580116 -3.0581615 3.4316037 -4.0302343 10.06021 -4.442008 -2.1387317 -5.047454 -1.4637882 2.2564957 -0.27199537 -0.042770788 6.2391744 3.1319013 -4.676963 -2.771644 3.6227021 -8.154676 -12.35538 -1.2929325 8.4962845 2.1060014 -1.7940707 -4.043028 1.9366585 0.047243856 -5.199088 -1.1352559 -0.20297508 -3.227183 11.532967 -7.6306925 1.129486 1.9414824 6.0053334 8.352047 5.8041463 1.0875698 -7.708697 -4.52901 8.675498 -13.235822 11.2025385 6.595939 -7.8130994 5.6587086 2.6868577 3.2357492 -12.553618 4.395291 17.296825 7.358359 0.72481006 -3.8545887 8.964876 13.289632 -6.554385 -1.6225302 -1.7610569 4.0317197 15.615105 -8.975348 -5.2359467 4.7887845 -11.313662 2.565623 10.280523 -2.2748125 -17.899473 4.2565355 -1.2510362 3.1137357 12.03784 3.7546418 4.9840627 -9.888857 -9.829924 2.411838 -4.2576113 -3.28084 6.0700006 -3.762675 19.513971 7.969709 -7.2842975 -4.888228 1.4843934 4.9329934 8.159093 -0.59967005 -0.92446375 -1.9438192 7.321988 6.8431916 -4.1440854 3.4218166 0.3023357 -0.4439091 -12.025075 -3.3002107 2.2133603 -4.2699704 -5.3356986 0.7443344 0.16894032 0.40636787 6.0707626 2.7543652 2.0429597 1.8246813 -5.359624 0.84046847 5.0905466 -2.231338 0.23600003 0.71283644 2.1948314 -8.602978 3.9245903 8.038049 1.0225269 -0.24287593 -1.1616027 -1.8061739 6.0055804 5.3678184 0.954597 6.2109733 -2.5577765 -2.0242217 1.0580698 4.375987 -1.4549212 3.9030564 2.1843626 -4.94102 1.3613406 -8.272375 -5.133529 2.9764273 -6.8341336 -5.521853 1.8066018 -1.5381017 3.6171496 -3.3956823 6.775708 10.025497 3.549896 -1.363448 -3.766175 1.6242732 1.6216229 -0.093968995 -4.0708437 -5.6263084 -2.5987701 -6.259579 -6.6041327 0.21292764 3.2523935 -2.5684805 3.626424 -2.3581915 -3.1158824 -1.6780281 3.3904476 8.371351 -1.0369298 3.1113229 0.38605183 3.647472 2.6789618 -9.78427 -1.1474621 -2.1129532 -3.1447334 -6.6453524 -4.0187764 2.236636 -6.833369 -0.11985339 2.8350914 2.0973997 3.8348982 3.6918802 2.532324 -3.09287 0.8328516 11.079824 12.579194 1.2651819 3.637506 2.7813222 3.853488 0.41212192 -10.40254 -7.5301304 -3.6656716 5.8406754 8.625552 -8.234043 0.6327755 -3.222824 10.512666 2.899054 1.5251164 -0.85765254 13.174474 -1.7207648 2.5425408 -10.675795 3.7251306 -3.7399526 4.467039 6.4822197	Alvaradoin F is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a (1-O-acetyl)-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes, an acetate ester and a polyphenol.
6857572	-1.3206339 0.96412706 -0.14998654 0.9619914 0.10296813 -0.4508841 0.9989759 0.58105457 -1.4243665 1.6618145 1.8880842 -1.9921091 0.65317833 1.1320121 0.77070254 -1.2690166 -0.09350872 -1.1663007 -3.4182951 1.9146602 -3.340971 0.22754842 -1.210071 -1.9891607 -1.1687936 2.2044694 -1.3061883 0.32543102 -1.2923819 -1.3101801 -2.6247587 -0.22984618 1.1967533 2.8014624 1.2291476 -0.23434614 -1.6953776 1.7725744 2.279502 1.0821912 -0.6423314 -1.9707651 -1.9957124 0.89716625 -2.2894936 -0.18157691 0.89068145 -0.65568966 -2.311491 0.07819914 1.2378359 0.35422567 1.819761 1.4450618 2.1501756 0.9975608 0.005968049 -0.08089505 -1.4059784 -1.023293 -0.043477178 -0.24280085 0.81440425 0.21233007 -1.3147416 1.6624551 -0.17810051 0.56006306 -0.29365885 -0.1909013 0.67999375 1.4088315 -1.9446208 -0.28547785 -1.411313 -0.8706902 -1.5470201 -0.49378395 1.0476434 0.931973 0.034999654 -0.83109385 -0.49006972 1.8317586 0.3977446 -0.43585062 0.1930154 1.6229603 0.35320872 1.1933191 -1.2328815 -0.07049852 -1.1095169 0.65243703 -1.9362142 -0.7366061 2.6420474 -1.5659907 0.12997441 0.9552556 1.6467106 0.57161826 -0.31165418 0.72086614 -0.3262978 -0.4080323 1.6316289 0.34052274 1.2814677 1.3665249 -2.0930545 1.4523994 -0.3271578 -0.20572764 -1.6186013 1.0548853 -0.06937748 -1.9303957 1.4548426 0.69363743 1.5755012 -0.7563746 -2.6330004 -2.142969 -0.03986764 -1.0428612 2.1549237 0.18575764 -0.13156036 0.93789566 1.2418386 -2.168899 0.27351892 0.81363434 0.45490167 -0.23410472 1.5238773 -1.578226 1.3654349 -0.26452574 -0.97672784 0.78160095 2.5599675 2.873478 3.3448122 0.67461264 -0.85999566 1.7041689 -1.2251897 -0.515594 0.4145891 -0.9519401 -1.1027298 -0.476577 -1.0189012 0.45904875 0.4334924 0.25542605 0.73735976 -0.01730844 0.12162265 1.3484845 -1.1261668 0.58527744 1.7896197 -1.6245959 1.3763404 1.267301 -0.21318486 0.057205524 -0.32433525 0.2920705 1.0100873 -0.51037335 2.2837248 -0.8337413 2.896427 -0.0026724488 0.91180265 -0.719934 0.15086626 1.2690713 -0.26978803 -1.9743296 1.3428857 0.78712136 -2.7084725 -0.14769153 2.8222344 0.6283657 4.13575 2.8095021 0.6223357 -0.96073484 -1.9780152 0.73380834 0.007913902 0.8129224 1.1725689 -1.3397453 -2.0847337 -1.1255945 1.9756303 1.2587808 -0.4954992 -0.6443704 -1.4019365 -0.7066837 1.0642064 1.5459214 -1.6526198 2.7573662 0.69772923 0.73715067 2.1428661 0.647351 -1.1740208 1.8295629 1.0192175 0.040452436 0.0320666 -1.2403061 -0.55356836 0.5907072 -3.0724509 -1.7532367 0.8202607 -2.058143 -0.69154596 0.6165113 -0.8380666 3.3744276 -0.011302706 -0.891775 0.9609269 0.6315399 0.6648341 0.11512961 0.6462117 0.24122667 1.0962002 -1.6953074 -0.36106908 -1.0427086 -1.1374624 -0.10182093 1.8475695 -0.65631163 -1.2811207 0.65850407 -0.31679308 1.3595 1.0684289 2.6623077 -0.8261811 1.4762743 1.6344464 -3.14137 0.010278106 -0.8469368 -0.019375471 -0.4862154 -0.48610806 -0.24004021 0.65458536 -0.73982525 1.8883759 0.73643255 1.9748544 1.0458461 -1.0892711 1.046195 2.2303028 1.9522185 1.484767 -0.6153084 1.2008221 0.7313519 1.3361429 -1.8479446 -1.3125616 -1.9936179 -3.000287 0.23970082 3.4378881 -0.7355497 0.33416623 0.35253018 1.0899068 0.298728 3.3468661 -1.0790573 0.20805255 -1.1189421 0.9112137 0.19707789 -0.07559582 1.6278343 0.96557015 -0.65062857	Dithionite(1-) is a sulfur oxoanion. It is a conjugate base of a dithionous acid. It is a conjugate acid of a dithionite(2-).
7063581	-2.2732887 2.7403688 -0.2903911 0.0069308877 1.4559684 -3.088011 -3.9308572 1.3588643 -2.4780483 1.087615 1.9100802 -1.6440246 2.094838 4.177845 3.3251266 -0.46435937 1.1674064 1.9202071 -4.5608544 2.970853 -2.8215644 -0.90482014 -0.96160305 -3.278697 -0.52978027 -0.0964663 -1.1760807 3.9943175 -1.7992224 -1.6361117 -1.2130952 -1.9207139 1.8053579 -0.13328134 0.71489346 2.1125438 2.0266051 2.2407815 -1.4316785 0.5177159 -0.9575839 -0.46871197 0.7289672 -1.8620058 -0.61798215 -1.7588143 4.5322847 -0.768757 -0.15242478 1.975294 3.0721416 -0.24651922 3.2269478 0.96849585 -0.54883856 -2.7382023 -1.5167507 -2.8063686 -3.3190916 -0.031530652 -2.3891704 0.40008825 0.27836123 1.0017824 -0.294751 1.999383 -2.8373485 -1.0144459 -0.64706594 1.240148 -0.94377387 2.5222478 -1.088392 -0.3677119 -0.90414554 0.09310594 -1.8874553 1.813746 2.5899224 5.132469 1.9796624 0.7385052 1.263796 0.67446256 -2.8264387 -1.0246439 3.189104 -2.0725539 3.2421584 0.7483912 -0.72202677 -1.929859 -0.20673792 -0.068875745 0.81684536 1.5454018 -1.5518173 0.77992547 -4.2221074 -1.0096847 -1.4202554 -1.4640548 -3.5977116 -2.1948261 2.4599154 -0.38649297 2.1490457 -2.8573902 0.761259 0.8279449 0.7517144 -4.762659 -2.88816 -0.4065828 4.7771673 -2.9939356 4.0817876 0.39500102 0.92236817 3.6331825 1.7332166 -0.46513873 -3.5302403 0.69115025 4.2950473 -4.5133543 2.3013027 2.3260446 1.5513712 2.0203512 5.155109 -0.711031 -4.5685678 1.370157 3.7691026 2.1386182 -1.3504969 -4.573094 1.3553532 3.8593743 -3.2722075 0.26523483 0.51664525 2.988344 5.267299 -4.050944 0.6265888 0.05759595 -4.8494134 2.809945 4.1378126 -1.3462303 -9.014881 0.42952627 -0.3116202 -0.5254103 3.492928 -0.7826893 0.98926485 -4.0330505 -0.017838743 1.1983329 -1.7010937 -3.8071256 3.2673416 -2.3794272 3.299615 2.2117224 -0.7951866 -1.7848215 -2.0156841 -0.30392513 2.9697483 -1.2382336 2.2612271 -2.4558327 0.98500305 0.43139353 -3.2135897 -2.9244955 6.0132 -0.9817727 -0.8868011 -1.549628 3.6589656 -1.9680147 -4.2819133 2.5452998 -0.7447951 0.23643033 5.0285773 0.22021799 -1.6703348 -0.48441285 -3.4841437 -0.044586197 2.1283727 -0.92151463 -1.0074775 -1.154293 1.373652 -6.858887 3.4067872 0.7653329 -1.0960438 0.36965132 0.36875606 0.021051526 3.9111063 2.7018197 -1.3275485 5.0435543 0.90673095 -0.80184096 3.2139697 0.21729434 -2.327639 2.5309358 -0.48521298 -2.7082849 1.7817926 -4.2544603 -2.621405 -1.8615534 -5.3927073 -0.01918152 2.4614477 -1.7675766 1.6911726 -1.2763748 -0.26091886 3.457787 1.8058927 -0.500953 -0.22247422 -1.4052459 -0.2379643 0.027470294 1.3084046 1.0533644 1.5707217 -2.9783323 -1.322898 -1.0350468 0.7073413 -1.8435285 0.58725876 1.0146505 -2.304776 3.0156646 1.0002272 3.994708 2.4128213 0.19618686 -3.6386282 -0.826674 2.0780563 -5.4705944 1.2982303 -2.4612498 -0.09383088 -0.52903074 -4.033269 -0.26287466 -3.9359233 -0.35715258 -0.25140148 0.65500903 1.2292831 2.049115 2.0090194 -1.4539015 -0.055388242 5.707405 6.5131283 -3.47674 3.635255 2.5996435 -0.85760635 -1.6613164 -2.6858695 -5.5474873 -5.2171407 3.7056468 3.2751865 -3.4413393 2.2346096 0.2664883 3.3841987 -0.83530194 2.3249402 1.6783092 3.8934324 -3.3984122 0.743471 -1.2517102 -0.36459848 0.65918523 1.8865981 1.529224	3-(methylaminomethyl)indole(1+) is an organic cation obtained by protonation of the secondary amino function of 3-(methylaminomethyl)indole; major species at pH 7.3. It is an ammonium ion derivative and an organic cation.
91825666	9.128101 24.52143 5.3420353 -9.828332 6.4901695 -26.596437 -6.42765 16.757605 -0.29840314 17.454672 21.738293 -17.172384 2.6146617 9.674061 6.8363647 -11.008543 11.000978 3.719584 -40.030952 15.051665 -19.517424 -18.680935 -18.51983 -21.766762 -19.14038 9.918181 6.1817265 24.383886 -10.362234 -17.539314 -0.032911446 -2.4468598 1.569945 18.321114 27.189812 12.038815 3.5058851 23.854813 0.6672129 5.854818 -10.735891 -4.679631 -5.8280888 -8.642771 -23.738901 2.632352 6.6210604 1.4443165 -3.6240923 11.236779 24.274683 3.3459074 15.787146 14.550927 18.474823 -9.223741 1.0599967 -0.5556618 -6.7556176 -16.079035 4.725406 -17.365412 10.199227 23.89557 -2.1793985 -0.22150737 6.352873 1.0023786 8.822726 -1.8527873 3.652628 5.55464 -23.772095 10.57063 -1.3935587 4.742644 -19.574184 14.653029 7.945225 8.093661 -10.900729 -8.116791 0.6031096 16.178476 2.620843 -2.7510529 10.97764 5.720631 22.978666 -15.208457 -2.1321993 1.1401218 13.142895 1.9324403 -7.1073203 -1.255593 13.868542 -2.2239676 7.7326264 6.2836256 12.738531 10.211685 -15.199468 -2.18605 -5.770954 2.3665056 1.6077154 0.8711009 10.746648 25.74197 -20.264297 -2.4107661 -18.660421 -5.964831 12.430858 -2.108649 -7.5638437 6.7809925 17.084143 19.665403 25.75317 -0.8968378 -22.260632 0.56181943 16.33073 -33.127197 33.232956 22.082317 -6.124786 26.741335 19.352587 -3.904591 -20.154629 21.172077 31.656294 -3.2354245 9.919785 0.8213734 33.99767 19.031612 -3.8652534 -4.7158947 6.731326 18.91785 32.40824 -32.295303 -10.219821 31.935001 -29.263426 2.9606655 15.220624 -0.92169046 -29.104826 6.4083934 -8.750159 6.0907354 19.403515 26.246609 33.14168 -13.416294 -21.042097 5.2286086 -23.164558 -12.836582 14.949116 -9.857432 31.133383 19.165585 -17.47056 1.5708251 7.3986382 17.150068 11.299675 -3.9522953 0.18459736 -4.283118 32.050343 10.6276245 -7.4470425 -7.590571 2.5499594 -1.0373731 -9.814287 -2.253643 19.924463 4.2299647 -4.4037256 -5.5462255 4.778421 2.5600486 16.265305 19.09446 3.7451365 -6.6598544 -2.338159 11.29698 6.4964857 -0.69556046 1.8011893 0.20421219 -7.776555 -9.062407 13.515113 15.191306 4.440384 -0.69434357 2.9331596 -6.7586923 13.5081415 11.146712 1.7181377 6.7459292 5.476076 -2.8453777 3.9663908 9.040702 -5.614315 4.4175544 17.081194 -4.276515 -6.140074 -2.0169187 -11.916173 10.567166 -26.6032 -6.678947 -10.9227915 0.53949887 -0.9756249 1.839443 2.288271 13.497016 -7.391599 -8.110018 0.32014495 1.5882682 22.991959 -6.0546837 -7.699294 -9.4704075 3.2496195 -1.1965121 -0.086128354 -7.049988 11.390143 2.1417997 0.43941438 -9.01909 -6.403495 6.6295033 18.954542 8.234229 5.024639 1.8791279 -0.07901941 4.4468107 10.37118 -22.52377 -11.574386 -6.859679 -0.60548466 -13.029098 -7.199687 -5.1766925 8.233314 -2.3619597 13.225368 -0.4083963 14.32498 -7.743311 -3.8073041 3.564568 12.7783985 -1.1102557 19.887106 14.465572 -4.6253242 -11.75929 5.408839 -1.3104703 -3.525363 -2.423666 -11.092461 1.4319184 17.109009 -4.912226 1.1858914 -8.845161 13.876975 0.49347013 17.534403 -2.6895409 17.33454 -5.541637 5.1419086 -17.830551 -0.11215252 9.712169 7.9572263 8.9567995	(6Z,9Z,11E)-octadecatrienoyl-CoA is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,11E)-octadecatrienoic acid. It is a conjugate acid of a (6Z,9Z,11E)-octadecatrienoyl-CoA(4-).
9548567	6.9829516 5.4668093 -0.85271657 -5.0612 -1.9992495 -8.730824 -5.4186206 3.0830016 0.28738424 11.293634 9.925227 -9.019862 -2.2510157 7.931285 2.4265127 -3.03538 8.178537 -3.4848742 -11.494458 7.752712 -12.512886 -10.0728035 -10.768921 -5.6648912 -9.899074 4.8982058 4.8576717 17.267822 -4.756444 -8.308349 -0.65610117 1.1037431 -3.252477 9.836886 11.8959875 1.3184396 -2.6656482 8.480723 -6.775178 2.5770268 -7.451107 -1.1682072 12.051172 1.8406192 -5.99517 -1.6454569 5.112559 -1.8465288 -4.7596245 8.415202 6.647359 -2.0474298 7.8163757 0.48258996 2.6830018 6.214349 1.1072419 7.723869 -2.0961006 -2.3070586 7.7627506 -7.750695 -1.2779251 10.353812 -5.2839403 -2.4146178 4.022608 4.464046 4.0483093 -4.413861 -4.6899076 2.3294063 -6.378972 0.23103507 2.891495 -8.150436 -4.439375 10.479472 5.963453 6.1157784 -4.3259635 -4.281566 -3.6501267 9.767575 3.7240956 -8.831445 3.2667131 -2.4572675 15.458506 -4.899574 5.494759 -0.7141561 -5.0219483 4.697729 -3.5108895 5.8985214 1.156383 -0.9597706 -4.9954534 1.0280011 -0.43597776 -6.1257415 -11.476748 2.371764 5.4342422 4.9996076 -10.262806 -8.820505 -5.605269 11.090072 -14.809231 3.029851 5.3371243 -0.9045434 8.209185 -6.125766 -0.65326786 0.4630591 4.071232 13.38134 6.989479 3.3162894 -6.884312 -4.261732 7.8581576 -12.693089 13.1364155 4.6225224 -4.5584173 10.3540325 7.606635 -0.22717059 -9.797615 4.223065 7.629843 -0.2690509 8.883479 2.8539114 12.09632 7.6541157 -8.243674 1.1572208 2.8094625 6.7434626 3.7818885 -5.946438 -8.288542 9.627349 -6.0002856 0.46902525 -1.9372925 -3.657261 -4.086504 1.6896156 4.6224675 -3.28312 8.10648 5.2021422 9.397743 -3.2943869 -9.9990015 1.3165191 -9.996285 -4.6462727 -9.850722 -5.2397127 9.965749 2.5062013 -7.8110003 -2.5347936 -0.8862262 4.882087 2.0224223 1.4957484 -3.6529152 -2.944419 4.3480253 13.468899 -5.828882 -2.1210146 -1.0665376 9.625769 -8.110543 2.044998 7.4350095 3.4258392 0.3171637 -1.2079538 4.282093 5.842217 10.357258 11.817582 5.692789 -6.5793095 0.3897388 2.3208945 8.260567 2.9566276 2.9265003 3.1306367 2.073709 -1.6837037 9.674331 10.918318 5.0766425 5.830848 3.0980492 1.0681325 2.714175 9.138902 -1.5438945 -2.5841951 -6.539522 -6.643506 3.2865567 3.0253794 -0.21244103 -6.841705 -2.5577655 0.089448944 4.339655 -4.3994255 -6.660835 1.9133457 -0.5632188 -8.966405 -5.167792 3.3824322 -1.3609946 8.449963 -2.6859272 -0.40530914 2.0176728 -0.013504863 3.6618843 3.9258018 6.731826 1.1983098 -0.7929873 -8.23497 -4.9412746 -2.0216732 -3.7726681 1.5597086 -5.2796364 0.55720717 1.6869067 3.375093 -4.5745916 -4.4650555 6.2807107 2.1365187 -0.20495504 4.1464634 -3.4814746 7.339672 7.5438166 -5.8810315 -0.30940083 0.7848061 -4.158489 -0.69147027 -4.160869 0.86075175 -3.810098 -4.599269 2.8040774 -0.9103646 8.694776 -0.41414946 -3.1653724 -2.9782093 -2.25396 8.556647 12.4259205 -1.1478748 -1.684315 -4.571854 -0.6015283 -8.770954 -10.520829 -4.0994825 0.3343524 1.0979466 6.23981 -10.086524 -10.808879 -2.2733173 14.085905 4.4043765 8.269874 -3.0821 14.537641 -0.5905657 -3.8920126 -14.069224 1.1788864 -1.7221024 5.215091 6.5885444	Taurolithocholate is a cholanic acid conjugate anion. It has a role as a human metabolite. It is a conjugate base of a taurolithocholic acid.
5280835	-2.0502367 5.8323216 -7.6421046 -15.398763 -9.877488 -5.766132 -10.051628 7.0673943 -6.7538476 15.460407 13.615141 -12.858767 12.672765 13.043127 9.273908 -13.011109 9.788706 1.702191 -26.048399 -9.506786 1.0568061 -11.418404 -7.906197 -16.69551 -7.117005 -2.7820737 3.7185078 32.170124 -9.588775 -13.224863 -3.5195048 -2.0549479 5.468695 5.8660316 16.13877 10.993616 -1.8152004 8.810578 1.4372334 0.18103506 12.172847 -6.33196 0.89734775 -15.263854 -13.336709 2.8673053 0.9972947 0.68658924 -2.095786 10.489791 14.46321 -7.506776 16.178389 17.601767 8.556611 -4.553632 -6.4525204 -7.7401056 -2.3797932 -12.592138 8.225406 -11.407757 -2.0489352 18.766272 -7.699934 6.349205 6.200116 -3.564509 13.238678 1.4376701 9.927152 6.537016 -19.885977 4.2161255 -5.8698463 -0.38427606 -12.677733 8.583023 10.596562 -4.5311356 -11.415817 -0.8859303 -4.2183404 9.446192 3.5885181 -0.27663445 2.229083 -6.553503 16.416855 -5.971216 -3.7451072 5.854492 17.86478 1.8342078 -0.6516137 1.6603956 10.815019 1.1795087 5.138869 -3.5776803 2.784957 -4.9211655 -16.580193 -9.104804 -5.524479 9.120716 -0.2551179 -6.0236516 9.735679 8.255433 -8.968029 3.5611773 -21.759092 -4.2449274 -4.3030896 -6.5883584 -7.876175 5.150583 11.089197 22.202274 17.30179 1.909785 14.99424 6.522404 5.267547 -29.042204 17.246897 16.36369 -4.193264 16.266054 13.481029 -3.8369396 -17.201435 8.406141 18.938541 -2.097793 -1.8619342 6.8594666 32.39158 19.5636 -14.931313 0.8348762 -4.744378 13.256266 11.76667 -41.46049 -6.6330533 3.411974 -25.597841 3.1973438 -8.586108 -3.2389598 -32.11789 13.371149 6.9431767 -3.7310584 12.636876 20.629675 27.152449 -12.996302 -25.19373 9.710163 -4.682977 -17.245209 8.09736 -3.0688894 4.083511 19.378347 -14.319797 2.7999525 7.216784 17.656313 -1.4105545 6.5980277 -9.546116 -7.8584714 21.12997 16.372099 -12.307497 -9.858363 1.930531 1.353749 -16.8835 -4.365666 16.045988 4.2128177 -13.876882 5.5799584 1.3638272 4.960224 2.021036 22.729403 8.92541 -7.4248667 1.1633543 1.9977512 14.614687 0.35298234 4.885043 7.9562 -1.7129252 -2.631504 8.344216 9.741319 -2.951868 -2.8113196 5.261862 -9.36074 7.2565613 1.1829164 -12.196856 11.284102 3.0382266 -17.167965 9.832354 -5.373048 3.6500468 -0.98385096 13.014407 -4.462966 1.4309084 13.39067 -13.040589 8.478353 -25.009552 10.05377 -2.6963258 3.855994 -0.10129534 2.032221 3.466361 7.0204225 -5.658125 -14.581675 7.5876665 3.9007566 5.9282327 -10.980003 -7.2493677 -16.533007 -5.481902 5.332061 -2.0534658 -6.358134 -6.009234 4.494707 2.875055 -0.7750147 -8.351426 14.609634 6.7416687 -0.76280516 1.2401844 2.652897 2.4211125 -6.867303 11.425224 -10.682906 -4.1959324 -6.552375 -4.2134075 -21.2964 -11.281983 3.2442436 -1.211965 13.174467 8.357565 7.0234895 7.1443176 -3.243803 -8.023051 -5.8047276 6.5085435 11.348585 2.4489777 11.479985 0.8297916 6.01077 10.441518 -2.9253035 -24.834759 16.100098 -13.329203 -0.5518397 14.839769 -3.550581 -2.7184796 -1.3219512 20.449173 14.663665 13.950573 8.830429 13.051734 5.048335 -0.3676986 -11.82659 7.7421484 7.222627 4.054698 6.3784504	6-methoxy-2-octaprenyl-1,4-benzoquinone is a polyprenylbenzoquinone that is 1,4-benzoquinone carrying 2-octaprenyl and 6-methoxy substituents; a precursor of E. coli K12 ubiquinones. It is a polyprenylbenzoquinone and a member of 1,4-benzoquinones.
11049	-4.944587 0.8612477 -5.733596 -2.6138809 -1.9318459 -8.277504 -4.2616735 8.237281 0.20759472 0.23716038 2.477958 -9.729969 -2.0478797 14.663357 7.291378 -0.5135446 8.154603 -0.009912878 -17.677301 3.9744577 -9.200487 -4.7544 0.6295466 -9.139032 1.6240791 -1.8211709 -4.7656035 11.334677 -0.8888696 -2.4500852 -1.8692133 -1.0212439 7.906615 4.3960657 2.355298 5.37988 -0.3175444 2.8849816 2.1150138 -3.1978705 -0.47793505 -2.6690054 -5.1618304 -11.961183 1.2813731 -1.8288589 10.756455 -4.148726 1.6614497 7.1370544 8.094861 -1.9708722 5.5041304 12.53819 -2.5998042 0.47027677 -8.024443 -6.893999 -4.3897915 -2.9073207 -3.5335193 0.5392651 -1.4287275 -1.7674146 -1.634603 3.097084 2.5396013 0.42567688 -2.887568 9.432376 4.764039 -1.5701941 -2.5174556 -0.010802418 -4.122917 -5.219755 -4.195525 9.829928 17.733463 8.51141 0.72494465 -7.1181536 -0.81560886 0.8583938 0.2612098 -3.3521914 0.8588371 -2.118172 11.446329 -3.337466 0.7057971 -9.055032 -1.9773705 -3.5703828 0.39957094 3.4009469 1.1140229 -2.9302552 -3.5722306 2.1230018 -0.1704368 -6.5704207 -10.655388 -5.2274 6.139619 2.213721 1.5141096 -1.3236222 3.2805288 -0.40935457 -6.3672934 -2.1103878 -4.7262707 -0.7464402 9.50363 -4.146673 1.0356121 -1.1122113 9.255525 10.681811 5.7699304 -2.1468978 -10.694003 -4.093993 10.210193 -8.012245 7.254696 5.973804 -5.6659627 5.303985 5.775592 -3.2578025 -14.923502 2.9054575 14.921731 8.692731 -0.480066 -9.460345 6.0470943 11.636098 -6.6744666 -3.3160324 -3.023764 8.934884 13.002543 -6.5373244 -3.210877 4.9993377 -10.54996 -1.0065395 9.285001 -7.577029 -21.95525 2.72433 -1.0867763 -0.097437486 9.663424 -0.28811973 -3.8253253 -6.1169806 0.25651497 -1.1576068 -6.046165 -3.0228608 8.628012 -5.969904 11.186053 4.707444 -2.389224 -5.295504 1.3141092 2.3359425 12.03873 -8.532354 6.3192863 -4.3221307 5.397944 -0.6124802 -5.0147567 4.6310673 7.1676855 -2.045414 -5.829305 -5.2466116 5.8430104 -2.2448845 -9.780432 6.496808 0.30423987 -0.08844159 8.026602 -3.1775703 0.7805717 1.0912971 -12.345978 -2.992035 4.7156157 -4.440107 -2.768648 -1.9196265 1.6949251 -12.243921 7.1130137 3.8013651 -0.22459526 -0.658326 -2.269514 -5.2888 5.3752275 2.5650609 -8.589155 13.486544 1.2290739 3.6874156 10.493821 -0.6920785 -1.419011 4.472896 -0.6068494 -2.9765882 4.0977488 -12.186995 -6.9250927 -0.13124065 -7.8214765 -1.4898564 10.835925 -7.960166 7.2304597 -9.630048 6.5857205 10.434841 5.702162 0.94434464 -3.478823 -2.509155 -2.6751528 1.1220348 1.7346814 -0.5871611 3.4948168 -13.82668 -7.393398 3.4381254 2.5195863 -2.9991455 8.189947 1.4148949 -6.5068665 3.4257877 3.8022041 7.3306174 10.951064 0.48265004 -6.403864 0.13081501 5.964429 -13.061958 6.7611885 -9.420338 -1.0001082 -4.5211086 -5.510208 3.4143105 -12.544439 -0.105112396 -1.2922121 1.9132918 2.4987912 4.987968 8.332145 -5.7816787 2.402091 20.829184 17.48044 -4.747648 5.388851 7.0998683 -2.379466 -4.4898205 -14.737864 -12.134645 -12.5446205 5.1094127 6.116768 -9.367215 3.0789268 -3.784297 7.9519877 0.6592222 1.9470812 0.59211904 12.266418 -8.597768 4.874245 -7.2847733 5.28334 2.0357897 5.637909 3.9287322	2',4',5',7'-tetrabromofluorescein is a xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7'. It is a xanthene dye, an organobromine compound and a monocarboxylic acid. It is a conjugate acid of a 2',4',5',7'-tetrabromofluorescein(2-).
128859	0.69413835 1.3336354 0.30250424 -2.27887 0.01226078 -2.7333047 -0.5061747 2.3987155 -2.0271595 1.5542651 1.9890314 -3.792085 0.81604016 -1.7294801 -0.84205747 -2.0185282 0.9764346 0.7724274 -3.8540895 0.85397595 -1.8741666 -3.4324024 -0.026897416 -5.0236177 -0.3907892 1.9520336 0.9758684 3.1905274 -2.283894 -3.79291 -0.90097415 -2.5336802 0.29581842 3.0962462 1.4504368 3.1602623 -1.079908 5.404697 0.14127372 4.4099255 -1.8634671 -1.2198238 0.32662 -1.008658 -4.2615004 0.7248678 -0.36884046 0.7261523 -0.5017723 2.6361978 2.6191707 1.4043797 1.8932315 3.2660747 1.4411035 -1.0969124 0.7814694 -1.0302927 0.4930501 -1.057157 -0.25687116 -3.9404643 1.1240151 4.232963 0.09741146 0.57259125 0.60414 0.014653668 1.9382634 -0.049829364 1.2909799 0.72993934 -2.705412 1.260358 -0.7500354 -0.941046 -2.0727663 1.5989614 0.9062004 1.1563958 -2.050711 -2.3931324 -0.47177798 3.1738253 1.5292802 -1.0594431 -0.4799489 1.5978452 3.4436786 -1.9341562 0.31627238 2.6045465 1.7850355 1.4295708 -0.044553302 0.27992654 1.1446233 -1.1421783 0.833457 0.81870806 1.4468665 0.29825407 -2.5665007 -1.4517316 -3.2389402 1.2324935 -0.7497784 -0.6622682 0.55405116 3.5060368 -1.570147 0.75938374 -4.042038 -0.81867504 0.0011554211 -0.016488506 0.6443622 2.5442152 1.1278374 3.363324 3.3610218 0.58349335 -1.9833488 -1.5947764 1.0094088 -4.425874 3.6050892 3.8225865 -0.16276506 2.3255074 4.009256 -1.6341232 -3.0638847 2.5883007 3.3454638 -0.013649613 0.8753205 1.049001 7.0615635 1.4456296 -1.8030773 0.3276807 -0.9212041 2.7628725 4.109332 -6.2075586 -2.1655078 3.268996 -2.092944 1.4320078 0.69341916 0.012625456 -3.5909803 0.7182903 -1.2249899 1.1241496 3.3494458 3.36811 5.8007317 -1.3618329 -5.711642 1.0037917 -1.6665354 -2.8886542 2.0269043 -1.5763736 3.659258 3.4118724 -3.1617603 2.3201346 1.4827125 3.453219 1.2616558 1.3335662 -0.8425311 0.27568877 5.9342866 3.2649074 -3.5764468 -4.370049 1.8596947 -0.5821265 -3.408579 1.1190306 3.5655677 1.8036357 -2.7396908 0.5516412 0.84862447 2.896762 2.5268881 4.514369 0.42901337 -0.5367612 -0.97971666 0.35349295 2.4347668 2.6984968 1.6275386 -0.39909664 -3.891733 -0.5085659 1.1895511 2.3918633 -0.56970644 -2.143178 0.957394 0.6699015 0.62229675 1.689075 -0.9792218 0.018843561 1.9774888 -3.3786402 2.3131826 -0.41109866 -3.3760467 -2.7264009 3.1505888 -0.78580964 -1.2616159 4.2035804 -3.2835948 3.1768222 -6.213339 1.4593685 -1.6268479 1.9828463 -2.8860207 1.2080578 1.0750355 0.75648105 -2.7663722 -2.5337305 0.42759362 0.789624 3.9288583 -0.30431306 -2.875232 -0.39537966 0.259538 0.06947741 0.03673339 0.21232678 1.0928676 -1.2694193 0.9666135 -0.19656502 -2.3074903 1.2598946 3.7406225 0.40166837 -1.7847735 0.16635276 0.025957368 -1.1478465 3.4813383 -1.5673152 -1.7321509 -2.572609 1.1654024 -3.7832909 -0.617795 -1.4911115 1.2172544 0.8700001 0.89488626 -2.2144063 2.41818 -1.9791884 -1.5905755 -0.6788505 2.7808444 2.620794 0.57980657 2.6461976 -2.1150467 -1.1948954 0.45893604 -1.1101341 -3.0013714 0.9740256 0.62225914 -1.0363736 2.343968 0.6382687 1.5162725 -1.0449529 2.764091 0.60536206 4.826674 -0.0040120333 2.58491 -1.1129621 0.7009504 -3.832963 1.9725152 -0.22103181 2.464071 3.0499783	3-oxooctanoic acid is a derivative of octanoic acid carrying a beta-oxo group; a possible metabolite of 2-octynoic acid. It derives from an octanoic acid.
446620	-2.7383523 4.900569 -1.0835805 -3.263092 0.95222324 -7.937903 -2.0445633 3.6389656 -3.3953445 0.76380605 1.648726 -4.53698 1.6244277 1.9551919 2.1414979 -2.4270408 2.3833644 1.4360591 -7.902185 5.3391266 -5.206615 -4.6667924 -0.23053156 -6.6544914 -0.44167405 -0.22835281 1.5290222 4.746763 -3.4078512 -5.5928087 -2.7498353 -3.1408575 2.9798365 3.5827775 0.8991461 5.1898255 0.82944524 5.1839027 -0.27791855 5.918255 -2.7488341 1.6502646 0.987787 -1.7031682 -5.719958 -1.1458455 3.6785386 0.68851686 -1.8869151 4.575753 5.1037364 2.2823675 3.2674437 3.988552 1.0985954 -1.8981054 -0.5154407 -2.6964939 -2.370282 -1.4753451 -0.9061661 -1.4201913 2.5558524 2.387361 -4.571836 3.7977257 0.013078786 1.3900471 0.40798283 1.3729147 0.6600591 4.7051225 -3.5776942 0.07127524 -2.2867405 -1.2291056 -4.506192 1.8160136 2.4854512 7.1051106 -1.341648 -3.708922 -0.52822226 3.3826332 0.37531817 -2.3506021 0.6231337 1.0200515 4.0156674 -0.29965043 -0.8455968 -0.8794574 -0.75797784 3.895608 0.15927446 1.4733117 -0.4458061 -1.1417525 -6.926527 -1.131595 -1.3991383 -1.1304488 -5.7298656 -4.7618647 2.1263297 -1.8164253 -0.38057333 -3.2809792 -0.23307008 3.3561237 -2.140155 -4.924277 -5.3059278 -0.45725656 3.304321 -4.0789022 5.0572596 3.5221376 1.1429884 6.3480296 1.8013364 -0.8863009 -5.5014257 -1.4597323 5.688239 -5.455569 6.221861 7.093476 0.15871683 2.8903937 8.141955 0.30533066 -6.8234577 4.3191533 6.715215 1.0182484 -2.816058 -4.8529286 7.6828856 4.343605 -2.895419 -0.52818716 0.29641852 6.031006 10.305852 -7.8351817 -1.4322424 2.249323 -5.9008923 2.7912912 5.8480887 -2.5058372 -10.16492 1.2504523 -1.1504459 0.21030271 7.0263724 1.1787294 5.1585927 -5.880914 -5.832373 1.1196337 -3.1242387 -5.3855553 2.7222245 -6.4053802 9.539941 3.4830892 -3.436919 -0.938023 -2.1565607 1.3958998 5.6784706 -0.0105600655 2.0664694 -2.5434089 6.8565702 4.004423 -5.901348 -5.5373416 9.003465 -2.890854 -4.833061 1.3170232 6.2242727 1.0364271 -6.554618 2.64181 0.16191602 2.0769713 9.952881 2.4440894 1.3808196 -3.0218854 -4.788551 0.7270761 4.6249704 1.4700961 -0.28411064 -2.9693794 -3.033321 -7.4860086 2.7150352 3.044747 -1.6699005 -0.1774241 3.5607338 0.55019647 5.8916683 4.856249 0.13888071 5.3412013 1.6135683 -1.1624831 6.6974573 0.6819854 -6.729461 -0.26058888 1.8075619 -2.2224572 0.39647257 -0.44990715 -5.3135996 0.9042928 -8.938389 1.1142242 1.2071824 1.064097 -1.4141883 -0.3772695 1.0938436 4.397447 -2.105224 -1.9827015 -0.7669189 0.49566498 1.7691545 0.24813735 -1.1486486 0.14429753 2.75833 -2.756787 -3.1135056 -0.6013262 1.3026233 -4.7980256 1.1045737 0.018666293 -4.3460097 2.6057234 5.5860405 4.556028 -0.58194995 0.41218412 -5.0917478 -0.39037272 6.5478115 -5.3606977 1.4785806 -4.2219157 0.13180158 -5.453692 -3.784912 1.0883474 -4.149549 -0.314369 1.384441 0.9692215 2.5922391 -0.82622063 0.013959169 0.51960343 2.941622 8.841653 8.207114 -2.4213338 0.7519175 1.5068296 -2.6912417 -2.7449768 -5.883482 -3.4595215 -2.086604 3.84229 4.1417255 -3.5056863 3.6833358 0.3716852 5.0691104 -2.363161 7.399427 -1.1138557 5.946817 -3.635305 0.017631233 -3.8880732 1.3062693 -0.055067845 4.63731 3.7975388	N-(indole-3-acetyl)-L-aspartic acid is an N-acyl-L-aspartic acid in which the acyl group is specified as indole-3-acetyl. It has a role as a plant metabolite. It is an indole-L-aspartic acid conjugate, an indoleacetic acid amide conjugate and a N-acyl-L-aspartic acid. It derives from an indole-3-acetic acid. It is a conjugate acid of a N-(indole-3-acetyl)-L-aspartate(2-).
16019958	0.15511413 8.368599 0.36526936 -0.95265955 2.2722523 -11.942036 -0.98241293 5.347385 5.2890472 3.114535 2.405659 -6.9453144 -2.7792966 6.954393 1.9521387 -2.5976515 3.4909701 -1.7335718 -15.152649 8.161141 -5.9494963 -7.337767 -9.277417 -4.372095 -5.5994296 1.8590102 -0.6430686 4.58585 -0.951238 -6.131178 0.32978588 1.0899687 3.775322 4.3470683 8.046896 1.634314 1.155307 6.901252 0.9468105 -0.24967606 -6.9693685 2.787939 -1.2415506 -1.0848163 -6.4976935 0.9865016 2.7385983 0.29320988 -0.65025365 5.2340927 6.1573386 -1.0835326 5.378921 4.473918 7.5268435 -1.5119214 -2.0575175 -0.9593525 -4.1018033 -3.4169924 2.2919645 -5.6392612 3.4987628 5.5365057 -4.1373034 0.8759915 0.9800965 1.1035388 1.6087341 -0.46749702 0.5410631 2.9080172 -6.472399 2.3830168 -0.120188 -0.4353671 -7.91607 5.3693123 1.1592448 3.4912937 -1.4318742 -4.8265953 -0.08713314 2.5811255 -0.30115718 -0.8847968 6.7718987 3.1021047 4.823389 -4.2509975 -2.7017136 -1.3089446 2.5328243 0.42662072 -1.7782444 -0.19039908 5.3163967 -0.48329937 0.17989862 -1.6529751 3.2826495 0.86275405 -8.722046 -1.4952152 2.8411176 -0.7653744 1.9857751 -0.3758253 1.9719311 6.325621 -3.9749665 -0.21996583 -1.1338834 -1.678729 6.776598 -3.8771534 0.5587508 1.1912141 6.102416 5.2135267 6.84832 -0.012247354 -11.00747 -0.50304544 4.5420656 -9.0783415 11.07612 6.1493278 -2.7509658 6.1531625 3.4885845 2.6544137 -7.8495784 8.5449295 13.683412 2.089975 5.280356 -1.1342032 11.3293 7.775984 -0.9757407 -0.0754642 2.0283737 4.2665095 13.069802 -7.4242063 -4.212684 10.763343 -9.19413 2.8468573 8.386384 0.12975685 -11.308938 0.46020985 -1.8641057 3.878633 10.467648 7.4843836 10.608941 -4.1583285 -8.362057 -0.23093005 -9.385967 -1.8637726 2.3166976 -5.797582 17.381191 3.6281989 -5.063823 -0.48341155 3.7327409 2.9125364 8.261636 -2.7493026 0.03379105 -0.7439051 8.460211 3.9981573 1.0424675 1.4858497 -0.7477337 -0.47510207 -3.948451 -1.3881638 5.964751 -1.2654119 0.48527184 -3.3330822 -0.23434463 -1.9472594 7.7887273 2.47571 1.3267691 -0.47929752 -1.5648699 4.354315 0.69671845 -0.7977452 -1.2084963 -0.7001449 -2.2011693 -3.5240138 4.074563 6.1876955 2.3234997 1.9788715 1.1278944 -2.0247295 3.6180947 6.223695 3.3488445 1.1863694 -2.0496378 0.94172347 0.13779396 4.4150023 -2.4579456 2.5668714 4.885745 -3.3203983 -2.296023 -5.1546 -3.3454227 4.2473745 -4.9801526 -5.1180577 -3.559903 -0.027181983 1.2582294 -1.5857359 0.6640354 3.6710367 -0.49405682 0.9229296 -2.5734105 -0.110118724 6.575252 -0.09826276 -4.438951 -2.2405272 -0.23469298 -2.992695 -3.9578884 -0.19210818 5.590808 -1.6583576 0.35645804 -3.226044 -2.3788903 -2.3544014 4.8166924 4.129794 -0.32641977 0.8774659 0.8289005 4.7182856 0.8073679 -9.751493 -3.9727647 -1.4615785 -3.0482948 -3.6792266 -0.26127943 1.2214457 -0.19971916 -2.5094502 3.4825778 0.12232426 1.8939632 -0.7785403 -0.024560958 3.143493 4.380946 -0.8588829 10.263417 4.5507274 -0.20897226 -5.809594 -0.98354423 1.5002198 1.1748283 -4.1529875 -2.1015453 0.20693298 4.1674776 -7.1329803 -0.42045575 -3.3390048 5.1796665 -1.0412507 4.1733394 -4.3482747 7.8589025 -3.4234095 1.3122044 -6.5883217 -2.0135298 1.1483383 4.267366 4.184822	[1-(5-phosphoribosyl)imidazol-4-yl]acetic acid is a N-glycosyl compound, a ribose monophosphate, a member of imidazoles and a monocarboxylic acid. It is a conjugate acid of a [1-(5-phosphonatoribosyl)imidazol-4-yl]acetate(3-).
199528	-2.4289727 2.7196107 -1.7377034 -1.4778328 1.3718424 -6.3122206 -2.3163083 2.3286798 -2.346038 0.18985292 3.0516577 -5.46521 1.9690377 4.7535896 2.6111915 -0.6468427 1.473579 1.3438474 -8.304742 4.6589994 -4.0767384 -4.0989428 -0.3744815 -4.8461733 0.25618488 0.25979495 -0.45653218 3.7438953 -3.0957727 -2.779359 -1.4985551 -1.6244389 3.4051495 2.0576015 0.75993216 2.846462 0.38768303 2.947787 -0.10960361 2.3555615 -1.2206497 0.59940755 -0.014156282 -2.7805138 -2.1452868 -0.89094174 3.528481 0.05246999 -0.7147924 3.9841406 3.1673198 1.1911485 1.2574877 2.47536 -0.19605488 -1.0316494 -2.3826437 -2.9025486 -2.2261395 -1.5374128 -3.6158855 -1.1603569 1.5457695 1.9227288 -2.9012265 2.0649366 -0.48705053 0.9221728 -1.1239374 1.9583206 1.2693578 3.2199671 -1.5539175 -0.50971353 -2.117662 -0.93903136 -3.4268582 3.3725998 3.2883544 6.459941 0.06277025 -1.5161791 0.14700304 1.5059083 -0.25819105 -0.82274044 1.7647963 0.026233763 4.0368924 -0.9491396 -0.95876896 -1.8402216 -1.4946643 1.137804 0.1120711 1.1207281 -0.23889409 0.09372519 -6.336834 -0.2871449 -0.17164165 -1.495812 -4.8580055 -3.007001 3.0994186 -1.1715205 1.4366393 -2.694294 -0.010921933 0.4552493 -0.6766414 -4.503282 -3.2050636 -0.37646788 4.067282 -3.4910529 4.672739 0.88934743 2.1458097 5.6687117 1.2600288 -0.48102307 -5.416201 -0.39907065 4.846681 -3.9304748 3.685144 5.2032366 0.012920931 1.2919669 6.1649117 0.10020296 -5.6282215 1.2043046 6.917093 2.0716858 -1.8699578 -3.7966344 4.777152 4.307561 -2.6701102 -0.060705364 0.38089567 4.3174934 8.520948 -5.818845 -1.430931 1.2695485 -5.346614 2.595838 5.285306 -1.1834606 -9.682812 1.0232437 -1.2804635 1.242575 5.593203 0.9951861 1.3649876 -4.9921875 -1.7807063 0.9377674 -1.3327392 -4.696717 3.5241947 -5.0515137 7.1293044 2.488705 -0.889304 -2.2122178 -2.5229383 1.1013534 4.1640286 -1.8032743 1.6174979 -2.1038141 4.965998 1.2865107 -3.7009625 -2.9516926 6.6010337 -2.3104157 -4.5891843 -1.3911957 5.6514087 -0.12869897 -4.7740808 1.4443816 0.28801802 1.2061111 7.230247 1.1139053 0.81605434 -2.249909 -4.6621428 1.1831255 2.6323726 -0.36891815 -1.1268039 -3.179151 -0.4780876 -6.9885077 2.4256582 0.14733797 -0.5131455 0.26568305 1.396572 -0.7474185 5.006736 2.8578503 -0.18714957 5.3239317 0.40021446 -0.18434162 4.5405173 0.9267584 -3.300635 2.001394 0.4519835 -2.4180825 -0.246056 -3.0587025 -4.0209603 -0.5026461 -7.3447165 0.16292566 0.7524931 -1.9372056 -0.33458042 -0.8863317 0.7563031 5.7076297 0.25847656 -2.1422322 -1.4002802 0.22260162 0.49342597 0.38650113 0.93273336 -0.84844136 1.8322631 -3.0721607 -2.1097395 -0.31685564 0.67648864 -3.1619031 0.6100562 -0.057266384 -2.2051606 2.606496 2.5058503 4.366031 -0.27784762 1.2783518 -4.6477985 0.30019936 3.605987 -5.921716 1.4353669 -2.720147 -0.4449932 -3.5483992 -3.5214252 1.7725489 -3.9494972 -0.20449749 2.2412987 0.96108836 1.5211954 0.62673897 0.3353827 -0.46491978 0.51304513 7.2351637 7.3004875 -2.4601333 2.704611 2.3832464 -0.8843732 -2.2820582 -4.3716383 -5.3351564 -3.3968077 4.1062546 4.2482986 -4.5326314 2.743213 0.64281684 4.6454105 -1.0569055 4.051021 0.075767815 4.8232737 -2.8324504 0.17001909 -2.4682748 1.2731037 -0.30985764 2.4074004 2.4931998	5-hydroxy-D-tryptophan is the D-enantiomer of 5-hydroxytryptophan. It is a 5-hydroxytryptophan, a D-tryptophan derivative and a D-alpha-amino acid. It is an enantiomer of a 5-hydroxy-L-tryptophan.
8048	2.3436942 2.8265681 1.0707189 -3.5889213 0.46422106 -1.93676 -2.4479465 2.7444105 -3.3287904 2.3478954 4.0146 -4.433466 1.6260132 -1.6430938 -1.5537739 -2.8087158 0.39361283 2.5405495 -4.9563184 -0.16821429 -2.3815715 -1.384919 0.88726294 -5.850847 -1.5388975 2.2503488 -0.16724461 4.0651503 -3.5694244 -3.670264 0.5225732 -2.9939344 -1.2723522 3.4687302 3.5389376 2.5671375 -2.2854626 6.9991655 -0.12277362 4.0377545 -1.5337666 -2.9828038 -0.18764137 -2.230608 -5.0037065 -0.5619504 -1.2414883 1.7885385 -0.101586685 3.5892503 4.049554 1.6946217 2.429209 3.528349 2.2068305 -3.317962 1.309164 -1.9915369 -0.5128791 -1.0655055 -1.2554214 -5.8388267 0.39266163 7.264447 3.1098967 0.9515698 -0.14054447 -1.1319633 2.6093478 0.018152915 -0.6264153 -1.2337114 -3.2088842 2.9777877 -1.0797974 0.035467386 -1.252496 3.5618968 0.4638723 0.7894676 -3.4464428 -0.80376273 -0.19396764 4.008671 1.1939732 0.04709262 1.6500114 1.9433445 6.8872323 -3.4826267 1.4125175 3.9555345 2.4719775 0.3392994 0.74472183 -0.020115644 2.065472 -0.14383277 3.929729 3.085925 2.161642 1.5563114 -2.370268 -0.19606125 -5.6292596 2.8479335 1.5634809 -0.5685273 0.5955615 5.4326453 -2.1195755 2.084099 -4.7088265 -0.9958007 0.044600274 0.47171918 -0.4696522 2.450244 3.1159542 3.9043207 5.686861 1.210787 -2.9853957 -0.99042976 2.1233473 -7.4619284 3.9834726 5.144889 2.210876 4.0768743 6.438 -3.1374207 -2.9642198 3.5836623 4.00938 -0.0324767 2.2731287 2.6203651 7.141127 1.0510645 -3.6105185 0.9452032 -1.4119354 1.9304837 5.8577094 -8.372407 -2.7052748 5.2230263 -3.9369555 1.9581364 1.1309724 0.51510656 -4.1036205 1.6128362 -2.6366804 1.7095951 3.5268123 5.8357267 8.363251 -1.1093743 -6.695347 0.9914928 -3.6774194 -3.9220057 3.7838292 -0.014685652 4.2976 5.6161594 -4.0482607 3.9368565 3.2800865 5.558425 -1.0068173 1.8190408 -1.5513015 -0.5320385 7.6447544 3.7058754 -6.295992 -6.683791 1.2332441 0.87914646 -2.9094052 1.2343684 3.9450533 1.9982522 -1.7011157 1.0065151 1.8771535 4.238754 0.8050386 6.9458704 -0.87068766 -0.17684434 0.25174993 -0.25184685 1.4064938 3.6207201 2.3053164 1.3548179 -3.8498232 -0.9184417 1.3312868 2.763808 0.053154934 -3.131812 0.68335605 0.87940353 0.069332376 1.9040213 -2.950138 -0.67803895 3.398585 -4.874706 0.9036446 0.23617221 -3.8841407 -1.9182597 4.80228 -0.90444016 -1.9281722 3.4490159 -3.7398965 3.060199 -9.9578495 1.8333287 -2.4793425 0.7177735 -3.394959 2.5221837 1.1904157 1.1435697 -2.6309698 -3.9182086 0.5992391 1.8597564 6.5546837 -0.23237611 -2.205855 0.11190097 -0.31874028 -0.64659727 2.5537996 -0.68939674 1.0265977 0.6428079 2.4604168 -0.9559915 -2.198731 3.3749256 3.1927748 -0.5285493 -0.96565783 -0.628337 1.0617658 -1.7326235 2.9581344 -3.172825 -3.0547945 -2.6468518 1.356581 -2.6067328 -1.6015937 -3.119945 3.3967795 0.075682625 -0.33928138 -3.2843282 4.022953 -1.1888208 -2.091764 -2.678568 2.196041 1.8012409 0.83291775 4.800508 -2.2714224 -2.1782465 4.222988 -1.9274797 -3.1975474 -0.5698169 -1.867321 -0.3655105 4.554809 2.7007456 2.061168 -2.1892912 3.1324172 2.877211 5.319917 2.0464754 4.090758 -0.34281117 2.469332 -4.42308 2.496083 -0.17211492 1.5463064 3.4453604	Ethyl decanoate is a fatty acid ethyl ester of decanoic acid. It has a role as a metabolite. It is a fatty acid ethyl ester and a decanoate ester.
65196	0.49268633 4.6896963 -4.5080414 -5.9893394 1.3868723 -8.960159 -10.605768 8.361485 -3.2832503 5.1719613 16.405144 -15.055225 -1.2878723 15.432574 10.493219 -9.928744 4.2157154 -0.9519008 -18.638065 5.654124 -10.542607 -7.774385 0.5213965 -6.526542 1.9204736 -0.106303245 -1.4521675 9.029815 -8.486534 -8.623222 -2.403562 -1.9599522 2.390248 10.596895 0.29503638 9.7024555 -1.8097999 7.875239 1.4360832 -2.6389449 -1.7292067 -0.58658236 0.7470058 -8.107562 -0.5028403 0.52271557 15.478541 -7.895106 -1.384904 11.498474 9.446945 0.08900031 8.376167 10.235862 -2.1217809 3.606783 -8.18106 -5.969873 -8.316104 -2.728256 2.0786717 -2.455111 -1.6567912 -1.4872621 -5.364941 2.3386986 3.2850294 6.224963 -1.7354097 4.815505 6.5483694 -5.254301 -3.6544452 -1.8496006 -5.7626553 -4.6493435 -9.887473 13.1016 17.31964 14.753219 3.1927316 -6.3190174 -0.7668534 5.32141 -0.11881721 -1.064027 -3.8832326 0.27822664 13.239435 -3.4796853 -1.9581021 -5.7229414 -6.433914 -0.47068647 1.8105505 4.444475 8.616237 -0.60585994 -5.3243494 5.8755245 -7.5978103 -8.970458 -11.376645 2.028517 4.541632 0.25460073 -0.48708898 -8.594541 5.0496964 1.8488041 -15.709118 0.44885182 -2.3247676 -4.670616 9.674592 -1.3418705 4.1340985 0.5642193 0.2970137 16.193438 11.787999 -2.5029337 -7.700409 -8.20702 12.465812 -9.218631 11.813536 3.7246144 -1.3558854 6.5326047 8.131892 -1.3595546 -9.432444 4.267009 10.376821 4.6263905 3.1221125 -7.9182644 5.9844775 13.159996 -8.545826 -5.1378217 -3.8872492 3.66706 15.80298 -6.933544 -5.9816885 5.9051185 -9.009712 -1.5036064 12.608062 -8.339075 -15.186798 -0.3932559 -3.9463742 -1.3997887 7.0157676 0.8759241 -0.76991946 -8.125185 -1.1430022 -0.7124298 -10.255463 -1.1287211 14.508393 -6.075663 10.230673 7.2144423 -7.468367 -4.6994357 4.4430666 3.200859 9.620319 -2.6494987 2.0971565 -1.038828 11.702835 6.902442 -4.0330977 0.3647601 6.9659553 5.328291 -8.010497 -3.0388515 3.1841242 2.5650027 -9.530722 8.926276 1.4303334 1.7192825 9.0818815 3.4267535 0.12956698 2.7028787 -9.507149 -9.081002 4.1859207 -2.099573 -2.548107 -3.1109614 -0.24053618 -17.19975 5.368248 8.828137 -2.2387488 3.7632463 -1.569207 -2.2928505 9.926345 7.6380343 -8.924728 12.920497 1.7644409 4.3210225 7.372741 1.1587772 0.5827054 5.499363 -5.2255735 -4.3729877 -0.4729468 -12.127081 -13.066328 -3.4267917 -7.738635 -3.1796749 13.70944 -5.6953764 7.2327476 -7.0962725 4.2640777 18.115114 3.1358662 -4.13394 -3.4928555 0.22954649 0.45509177 1.6473079 1.7886858 -2.3249903 3.9472852 -11.010043 -7.569738 0.6151711 -2.5202477 -2.4290495 13.075946 -0.8664564 -7.583906 2.3965058 0.52299905 10.326577 11.854122 -0.49810898 -8.757678 -2.4262657 5.153039 -3.347571 2.9190662 -14.39757 4.561413 -6.391109 -4.832427 9.199856 -8.920679 -0.6094388 -2.334901 3.2833533 1.4435877 10.9057 5.4981112 -4.943208 3.3422167 17.34725 17.156324 -7.8915796 7.835562 7.5545254 6.959496 -2.567579 -13.034102 -11.068446 -6.961452 13.718495 14.808479 -7.435575 7.9618406 -1.4984007 12.301619 1.8059547 8.1834755 -0.20194432 11.692891 -7.2424645 2.7711222 -8.320846 -0.014818773 3.585646 3.540624 6.2188435	Sulforhodamine G is an organic sodium salt and a xanthene dye. It has a role as a fluorochrome. It contains a sulforhodamine G anion.
13962928	-1.1791362 6.1340275 2.1262946 -2.5788622 -0.25633594 -13.969292 -3.6256773 -0.108669996 3.1205637 3.6622608 6.848859 -7.5128984 -1.2651068 8.87554 6.0938144 -1.686061 4.94192 -2.71375 -16.923717 8.893194 -3.431837 -8.575521 -3.2614841 -6.623872 -5.4833646 0.11453879 2.4140105 9.129399 -1.0280007 -4.2670565 1.236181 -2.0339763 2.893578 6.155863 9.8707285 2.1029887 -0.23807701 5.6229134 2.3685338 -0.27789965 -5.389439 3.4927566 -0.97379655 -3.088221 -0.040003687 -2.150683 3.1880758 0.31177074 0.2930662 11.049354 7.203164 -1.46637 3.8595803 1.4369658 5.3299956 0.54653096 -4.9683905 2.9784229 -1.8249612 -1.4243171 -0.68886423 -3.3556743 -1.3291358 4.44172 -3.0508938 -0.13416055 1.968093 1.3589213 0.59403336 -3.5144818 2.558171 2.4064732 -5.205607 2.8554149 -1.7650447 -4.5774245 -12.421636 11.187144 3.2237377 6.269853 -3.1770072 -5.542015 -2.549531 1.5862069 2.4111366 -2.211992 0.70103633 -1.5742542 8.344666 -3.6717837 -1.2693723 -3.6785607 1.2783841 1.6934519 0.9370627 -2.3833554 5.513597 1.2177175 -3.6223173 -1.7007194 4.6536264 -3.6203353 -9.127262 -1.5892979 4.6366773 4.23847 -0.049300123 -3.7004507 2.7047856 1.5005999 -4.3028784 0.6333921 -1.2167511 -3.2018425 10.339675 -5.3632216 -1.258316 4.152223 5.1275005 6.210321 6.9760933 -0.16847713 -5.935954 -2.7924764 6.1744566 -13.089134 9.682701 6.659897 -8.054448 4.7692623 0.95358485 1.34211 -9.813527 6.175845 13.43669 4.789591 1.7039493 -4.2971883 8.613295 9.739417 -4.507825 0.8828999 0.9490999 2.6038268 14.691457 -8.994268 -5.322339 7.2937984 -7.6568503 2.0316489 7.4207816 -0.12099353 -10.921319 3.5733542 -0.7671249 4.6873055 8.945107 4.5391154 10.0164385 -6.4169292 -10.44282 1.6063786 -2.49797 -2.3223188 7.5950146 -2.2758958 17.146067 7.5599833 -6.0838847 -1.8368752 3.6783826 7.9404697 5.7584777 -0.45269206 -0.30960888 0.23381552 7.9631844 5.767687 -4.10742 0.32154793 -1.1230812 -1.0647085 -9.654143 -2.1540136 2.4482098 -3.3663008 -2.6833346 -2.8717306 0.062338833 0.1878625 5.761439 2.4616036 2.6210513 2.3892043 -1.2143846 4.513701 5.552673 -1.158582 1.5700396 1.1253524 1.4974786 -3.19246 4.383516 7.2453938 1.9969922 -1.352395 -1.2534965 -1.2333276 4.030371 4.498263 0.04622689 2.0447233 -1.7584577 -3.3503401 0.4629812 3.4116483 -1.6627553 1.3942312 2.803752 -4.173714 1.1911069 -2.6612926 -5.0994697 4.2279344 -4.741204 -3.5647836 -1.8572221 1.2063258 2.7454252 0.280306 3.4332225 7.000336 1.7335225 -0.87426955 -3.2848203 -0.12371573 3.427715 -0.4693353 -7.4769216 -4.293346 -2.2817287 -3.034749 -1.7743353 -1.1914431 4.5065246 1.373927 -0.25171906 -2.9077756 -3.0027475 0.64245355 2.0801384 5.109444 -1.4342747 2.4201992 1.3194591 3.021069 1.1327913 -8.611691 -2.6467204 -1.4621967 -3.6406717 -6.057913 -2.1461656 0.54604375 -2.9317126 -0.64149094 4.037625 2.4148219 4.1148744 0.9330814 1.1196685 -2.4237409 0.7113295 5.260929 8.960072 5.2709694 1.5747304 0.8906353 4.7601037 2.107145 -5.6490045 -2.8726847 -2.8815966 3.5580945 6.506897 -4.9562907 0.9214524 -2.7726386 7.5529175 3.0854745 2.0032585 -1.2813904 10.244194 -1.3763459 2.7965455 -8.074146 0.23323697 -2.6957326 5.210578 5.1125674	1-O-feruloyl-beta-D-glucose is a beta-D-glucoside resulting from the formal condensation of the carboxy group of ferulic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a cinnamate ester, a member of phenols and an aromatic ether. It derives from a ferulic acid.
49792002	1.074929 12.68766 2.106876 0.8534284 2.3713753 -21.1575 1.4593962 6.1591616 13.073694 3.1390507 4.0005918 -7.6832094 -7.953323 13.668711 3.3151467 -3.7723117 4.6592617 -3.0965214 -25.200079 11.877327 -10.8133 -14.85411 -12.207738 -4.6915503 -11.048437 1.7032354 -1.1078043 8.173301 -1.3731321 -8.968795 -0.5087751 -1.5520474 3.4969537 8.580957 17.960367 1.9360094 0.7134695 8.769887 -1.0285552 -1.6696988 -10.064863 5.0300264 -1.8929117 -4.1859255 -7.4471865 0.7375047 3.2183232 2.9777403 -0.546342 10.31113 13.592168 -3.6100438 8.556832 2.7401662 13.757363 -3.434644 -4.269216 0.58561444 -8.183663 -2.395142 3.6258993 -5.1357026 3.0037332 5.9392056 -4.935151 1.6017816 3.7506566 4.9245143 3.2557757 -6.7464952 2.419127 5.5639205 -11.828388 5.3410206 -0.28552964 -3.5239546 -16.718277 10.913097 1.6023563 4.5593824 -6.462679 -10.119839 -1.9083946 2.0083406 0.06231384 -1.8523027 12.1235695 4.8947287 8.152769 -5.932113 -2.49456 -1.9338369 2.2502327 1.6194398 -5.892671 -0.91340303 10.713381 0.40363815 3.257127 -2.6587584 6.9003177 2.2977648 -14.002743 -1.1298048 7.1001544 0.73566395 2.6323404 -2.1948829 2.5219643 9.435762 -10.403572 -0.848585 0.060406983 -1.6464083 16.11382 -4.325519 -1.7252569 -0.44509614 11.85988 7.0092 12.382648 -0.23949175 -17.974821 -3.2498899 7.6926074 -19.014105 19.280365 10.562004 -5.9783225 12.548529 3.3611026 3.2621408 -14.190932 14.019688 23.676847 3.867774 10.451638 -0.9587344 14.821227 15.30837 -1.7297715 -2.6969216 2.588478 5.8243284 22.992094 -5.906999 -4.2720585 19.25995 -13.354732 1.2835431 12.12819 3.8806372 -17.809862 -0.47286543 -0.6031562 5.489005 17.12857 10.562477 15.264101 -7.3813076 -12.279629 2.8653347 -14.703479 -2.9375591 5.820878 -7.8751097 26.894539 7.0762043 -12.954872 -2.2504017 8.867311 10.595207 8.7150955 -4.959184 -1.7787416 -2.4129665 14.018204 7.9194503 4.2559237 2.7570028 -7.503915 1.8148187 -9.273386 -2.2742457 3.1062973 -5.787862 1.4580092 -5.297453 1.8171788 -4.510643 9.476847 7.224102 3.7595155 2.6851857 -3.656137 6.003337 3.5499463 -2.626946 -4.1342144 0.30068994 -4.116217 -6.0115237 6.9565043 13.797944 7.7605796 4.7236366 -0.6511681 -2.263954 5.461913 9.894745 3.3327687 -1.2962053 -6.500329 1.4649928 -4.7353263 6.220135 -0.1672891 4.146829 6.2265987 -5.010965 -4.035348 -8.926785 -3.2047608 4.7808933 -5.6548157 -11.213868 -7.392324 -2.4422898 3.7307408 -2.2966838 0.5570075 6.171405 2.553868 2.205873 -4.249177 -2.2503626 12.258723 -1.8991015 -8.449822 -5.6457906 0.4178738 -5.4082656 -5.314123 -3.4602451 9.799437 0.29892367 3.2287362 -4.793683 -1.158315 -3.137851 6.820138 5.2328696 -1.0615981 4.3913035 4.108618 10.65722 -0.41980657 -14.960031 -6.0183406 2.4293878 -5.5469317 -2.7589827 -0.39669916 -0.11008621 1.8123771 -4.3569484 4.0960593 2.2959883 5.853547 -1.3821297 1.8635048 2.2057297 4.3599334 -2.5077255 15.934739 11.677259 1.8182259 -9.296137 3.185316 5.5479035 2.5020826 -8.4170265 -4.968857 0.7376096 8.663161 -9.5198 -4.4648085 -8.192262 9.241296 1.4506019 3.185571 -4.0948973 16.41869 -5.6636677 3.6787844 -10.718013 -5.484886 -1.336294 5.0230503 6.1675797	UDP-L-rhamnose(2-) is a UDP-rhamnose(2-) species in which the rhamnose portion has L-configuration; the major form of UDP-L-rhamnose at pH 7.3. It is a conjugate base of an UDP-L-rhamnose.
5281553	0.51267076 1.4204268 -1.0029151 -3.4465756 -3.2953107 -0.61148024 -2.8137903 0.90561396 -2.8765836 4.4247794 4.4203224 -1.5468484 3.3937283 2.6800396 1.9333586 -2.1918864 3.2975035 -1.6377015 -5.0200586 -1.619039 0.46529472 -1.8208295 -2.0560107 -3.5482266 -2.704839 -2.656134 1.836301 6.565508 -1.326376 -2.0754943 -0.4555482 0.07411532 -0.705757 0.45605093 4.941207 2.053089 0.53551215 1.7717386 1.1414744 -0.34574562 2.747933 -1.2282261 0.32919553 -2.5603037 -1.2982657 0.15195075 -0.27279258 -0.5726886 -0.049925745 2.2222447 4.045617 -1.3362764 2.8525276 3.8281958 1.7219557 0.43588355 -1.287038 -0.052803308 -0.29079542 -2.550919 2.3093255 -1.3525261 -0.09981732 5.3995676 -1.9440606 2.3055668 1.6895753 -1.9475998 3.3319383 -1.2349277 3.3040774 1.2682458 -4.5480046 0.7502553 -1.1565236 0.51228076 -3.849342 2.0652556 2.2731316 -0.80211926 -3.0208597 0.40632704 -0.85203063 3.4712 1.8036833 -0.6583818 -1.0060503 -2.4334915 2.2910504 -0.69831663 -1.428253 1.1960402 3.4999995 1.5130017 -0.36582923 -0.5420575 1.6975873 -0.69301546 0.7717726 -0.7832396 2.6473846 -1.5761306 -2.659392 -1.2229136 -2.5081532 2.3367472 -0.83994114 -0.69961375 1.9845396 1.2848488 -1.2121501 0.041792616 -5.0029035 -1.8759872 -1.9236376 -2.3768618 -2.4800692 2.312273 2.6750734 4.3811226 2.6235168 0.24764544 5.1895514 1.0198722 1.3430834 -5.6469207 2.848226 2.3894327 -1.3388767 2.483947 1.2034265 -1.5382491 -5.24045 2.639256 3.3109694 -1.0913438 -1.0587553 1.2019051 7.5734706 3.9881806 -2.582722 -1.2127352 -0.51772463 3.0128052 2.6824114 -8.927632 -1.3400143 1.6014768 -5.374858 0.45317072 -3.5253294 -0.30786997 -5.8793435 4.091911 3.704933 -1.8377084 -0.057216555 5.2342396 6.0948524 -2.8133996 -4.336753 2.3570976 0.14311443 -3.9218605 0.57822746 0.9494973 0.002603367 4.3712764 -2.4944246 0.7667166 0.48095286 4.7424273 -0.86813366 1.3033868 -1.8368001 -1.1555747 5.031046 3.40026 -1.1925297 -1.2598401 0.48623577 0.34879348 -3.0844734 -0.28079867 3.58216 0.004946202 -4.8039 -0.523999 0.2810461 0.04506789 2.1492999 4.0127172 2.2091992 -1.5083462 1.7403408 1.7028518 4.6358647 -0.56707656 2.4517765 2.6201081 0.70830023 0.5703565 1.3503616 1.7979515 -1.7089813 -1.4278295 1.5798597 -3.2871811 1.4945743 -0.27839953 -2.3358808 2.0512524 0.88169134 -3.4662569 2.4698017 -0.46485797 2.200779 -2.1618135 2.0681412 -0.027943898 0.24663252 4.7694583 -2.5150764 1.8930022 -4.7978363 3.840935 -1.7262104 0.6461377 -0.6860285 1.5168891 0.15333673 0.83862615 0.21011654 -3.6489253 2.0640159 0.21999 0.35479513 -2.4949253 -2.950901 -4.2013464 -0.07429464 2.3990571 1.50881 -2.2965832 -1.731464 2.1073332 -0.5269343 0.09065251 -2.2976716 3.101729 0.7796901 0.95216775 0.17635408 0.22615455 1.6843885 -1.6912029 2.2499166 -1.5662863 -1.0660881 -1.279035 -1.125675 -2.8846219 -3.1575544 -1.6775161 -2.3231373 3.5150838 2.7163997 2.2863655 2.3663993 0.059341818 -2.8958166 -1.7342219 0.77438384 2.5466702 -1.3520277 0.4259986 0.30195042 3.8401392 2.539961 -0.71019745 -6.86017 4.4698067 -3.265188 0.24056128 1.3096175 -0.65130675 -1.1536727 -0.6803323 3.7538967 2.9144387 3.3273091 1.5269234 2.865427 1.7224518 -0.8952576 -2.5264194 0.42505595 1.3782747 0.011356853 1.273462	(E)-beta-ocimene is a beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3E-isomer). It has a role as a plant metabolite.
71627296	6.933369 11.112516 5.1993265 -12.64496 2.5618377 -10.683262 -6.1711035 11.448823 -8.1974125 7.500696 13.28587 -12.984398 2.9471982 -5.348342 -3.0254886 -8.780557 -0.734766 11.286718 -17.269552 -0.63629913 -10.235447 -6.1688614 -0.34066063 -21.338423 -6.8634043 12.065381 0.22507745 15.846759 -11.646206 -10.806818 0.6465385 -9.34589 -3.0637548 10.015927 14.577662 10.4031515 -7.290136 24.382614 -3.3932104 11.809862 -5.6449404 -14.472575 -2.2720032 -7.190962 -18.324432 1.3004086 -2.5798993 5.6193266 -3.074846 9.386403 16.117147 6.138893 11.627146 10.284058 10.169237 -13.545368 2.188028 -3.6463528 -2.0465212 -6.2237573 -2.1591816 -19.076036 1.5191365 22.388641 10.650921 2.3378325 0.5848336 -3.2457366 9.83384 -4.3021874 0.012846962 -1.3673667 -10.575502 10.205196 -4.4688516 1.3958948 -5.5123854 11.3053 3.7148964 3.5523016 -11.286648 -4.174292 -0.013777748 11.0380745 3.1717992 -0.19740605 8.0770645 7.735042 22.101568 -11.540743 4.334218 10.645342 11.213989 -3.020159 -1.3884057 -1.3067456 7.203314 -1.4754437 11.5684805 11.897533 11.055833 8.456459 -9.557495 -1.953503 -18.344122 7.392794 3.5219958 -0.6639387 7.4782267 17.354063 -9.110146 7.370753 -15.23035 -2.5117311 3.7574387 1.8684156 -4.9300623 5.0930133 12.112414 15.044678 22.893135 4.724899 -13.1196 -1.2818775 8.874416 -28.53985 15.267205 21.589277 3.0784404 14.206946 20.472746 -11.824526 -8.442965 9.062736 14.787435 -3.7416582 9.739275 5.343753 24.41711 1.8238299 -10.856919 1.3213184 -0.80455494 8.718867 20.646862 -28.23344 -7.1536164 21.38966 -15.388521 2.626954 6.249702 1.2354424 -14.414525 2.821635 -8.190373 7.386275 11.228949 20.398676 27.711693 -2.5571837 -19.684727 5.4445796 -11.310776 -13.57587 13.872699 -0.2874054 11.662903 16.7305 -12.206444 13.380068 9.8560505 16.705132 -2.1881764 1.7647576 -4.9961104 -2.1595044 25.677046 9.359462 -17.640625 -21.763863 1.8534273 3.4570544 -9.019386 1.8140793 11.659773 7.5012703 -3.1623743 1.5674715 9.787396 15.044608 3.496417 25.356121 -3.151777 -1.0782999 -2.2016726 1.5884593 4.7714524 11.804313 6.4716854 3.1584315 -14.914865 -2.1684973 7.6768737 8.26015 4.4110193 -11.061287 2.0617895 1.2758731 2.4096606 4.145576 -9.064186 -1.9787581 8.868131 -16.331993 -0.35332274 -2.3788033 -10.184198 -3.4012012 19.325342 -4.8487597 -7.310194 10.758958 -11.104805 9.732215 -32.395344 3.008931 -8.979015 0.6222239 -11.950861 11.2662115 2.0028856 5.9501743 -9.370716 -9.861495 2.7694721 1.271132 23.091349 -1.9496651 -8.369232 -0.03368312 -0.7070693 -4.1020975 5.9826193 -6.152244 7.1260734 5.753575 3.6912515 -2.809867 -5.427826 14.41128 11.292013 -2.3701205 -2.066013 1.2628697 3.6160352 -4.7041287 11.218713 -14.593962 -11.457697 -7.5339 4.692893 -9.877904 -0.0865584 -8.495009 11.909587 -1.0996232 0.10557872 -10.765025 13.660458 -7.0335217 -8.988568 -5.2318606 5.2938414 3.079833 3.7997494 22.266548 -6.4295735 -11.019182 13.148443 -6.086721 -7.2139454 -2.4240608 -8.087368 -4.2096176 15.823321 7.2378416 4.261353 -5.9237404 10.882187 9.517261 16.50082 5.2217617 11.369159 -1.8696007 8.442265 -11.759164 7.6361446 0.70914364 7.396932 10.436358	1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate.
135854812	-0.79123366 4.8478594 -1.4877162 -2.2650168 0.3593273 -3.441467 -5.271031 3.0254302 -3.7291708 2.8542423 5.1726356 -4.33358 1.4820446 6.3062453 2.7068174 -3.241203 2.7678168 1.1999377 -7.134068 2.228746 -2.741049 -1.2959477 -1.592177 -3.8608034 -1.6195219 -1.0732025 -0.16660926 4.766274 -1.9281402 -2.350209 -1.060581 -0.33601743 1.9354329 2.0266087 2.0980659 4.465711 3.0755825 1.0592933 1.0529716 -0.39998743 -1.3195481 -0.08280724 0.6911915 -2.4873652 -2.627913 -0.9108708 5.6380634 -2.6600654 -0.50161004 2.4430118 4.3944635 0.4382376 2.2821274 2.627027 -1.4842832 -0.13424274 -3.2740672 -3.726928 -3.362236 0.27491364 -1.1736637 -1.0979078 0.16317892 2.255982 -0.6952261 2.045246 -0.9100778 0.784919 -0.07395734 0.6483168 0.37006187 1.0058557 -2.3795288 0.5409192 -1.6493086 -0.5178907 -3.295642 5.7454915 3.1820614 5.0944304 0.37758744 -3.2413726 2.4017882 0.30958304 -1.957834 -0.24613398 1.0098629 -1.7635105 4.3670974 -1.9458879 -1.4114759 -3.7631714 0.67912877 -0.35581976 0.36698127 0.21966642 -0.6050203 -0.17378074 -3.4901009 -0.18672842 -0.8484012 -2.862414 -3.8623207 -2.6321466 2.151589 1.3722305 1.257045 -1.67518 2.3527534 -0.6821197 -2.6978495 -2.3304584 -4.4100046 -2.563774 3.9113097 -3.0976975 1.7353863 0.7264245 1.2920337 5.113604 2.4150262 0.09940816 -4.3850965 -1.7894866 5.871281 -5.478965 4.123601 3.3778448 -0.34298462 0.5198312 3.3751101 0.08294213 -5.072835 1.4565854 4.781397 2.0769818 -1.4077164 -4.6727014 2.070826 3.893157 -1.5374781 -0.7194638 0.15973105 4.7999344 6.346541 -4.057287 -1.1136622 2.1402953 -5.5119767 0.21268237 6.8276777 -3.040518 -8.916971 0.66985977 -1.7016534 -0.18124783 2.6270218 0.7129052 1.3002847 -5.3106103 -1.2963817 1.2446315 -2.1997464 -2.3327231 4.7585926 -1.1155506 7.3783436 2.5125089 -0.5219696 -2.6146255 -0.55004644 -0.0040820986 4.6768827 -1.6993355 1.5525285 -1.818195 3.4535418 -1.0514977 -3.6291804 -0.117037416 4.588036 -2.1802227 -3.919552 -1.564872 3.0182598 -0.46573672 -3.8196037 1.8671446 -0.8419281 -0.7628664 5.520023 -0.87482816 -0.50185823 -1.5129822 -3.15699 -0.5459527 1.4052565 -0.83692175 -0.110548414 -0.7356132 -0.07920678 -5.9264536 0.9272874 2.8345366 0.0466073 0.96165955 0.7250645 -1.3880618 5.2318087 1.7406447 -1.0778637 5.4327273 2.6693852 0.66811615 2.758657 0.4013145 -0.5843282 2.4710183 -0.7249315 -2.194614 0.7548234 -6.6124754 -3.9164772 -1.3630025 -4.962702 0.6971866 5.5402164 -3.1915336 0.7615675 -2.790069 0.2757563 5.0488243 2.3232224 -1.2457632 -1.4603637 -0.41582316 -1.3310081 -0.17515132 0.8271308 -0.69061106 0.1337529 -4.5201263 -2.914846 -0.42705035 0.8517814 -0.9329572 1.5275736 0.6465032 -2.5464227 2.8452413 1.6799061 4.1729345 3.2981455 -0.61201954 -2.2244084 -0.80485034 3.1573865 -4.789425 0.3177597 -4.795387 -0.33499175 -2.819189 -4.505507 1.8084259 -5.0168724 -0.29021904 -0.9041633 1.5867484 1.4385737 4.570307 1.0940994 -0.9255479 1.4004251 5.3748555 6.6610365 -2.288529 3.5478017 3.9182916 0.6604646 -0.40510908 -5.7528176 -4.538629 -3.795945 5.0103817 3.5315971 -1.7594072 3.0401468 -0.67906916 4.144302 0.031171858 0.8508694 0.8280212 4.0489407 -0.7583053 1.7606643 -1.7919446 0.88432956 0.5614945 -0.1187595 1.732187	2-benzyl-4-hydroxymethylene-5-oxazolone is a 1,3-oxazole having benzyl, hydroxymethylene and oxo groups at positions 2, 4 and 5 respectively. It is a member of 1,3-oxazoles and a gamma-lactone. It is a conjugate acid of a 2-benzyl-4-oxidomethylene-5-oxazolone(1-).
6597	-0.5082264 1.6343124 -0.49475464 -0.6229892 -1.0634893 -2.1566563 -1.0746238 -0.02156718 -1.0857517 -0.9043946 1.8590628 -0.94729614 -0.20967999 -1.2950128 -1.1533973 0.5610347 0.16650316 0.11634436 -3.1432798 1.6147875 -2.7462547 -1.6653423 -0.045079507 -1.4638425 -1.2666512 0.5118011 -0.35407317 1.1326883 0.5962141 -1.0991738 -0.9119036 -1.9456742 1.9412068 2.9829745 0.51273245 2.1752682 0.64900434 0.9240293 1.0150642 2.0915823 -1.915265 -1.6054326 0.15899001 -1.3694487 -1.4341445 0.046362333 0.45802593 -1.2121845 -1.2919953 0.49805504 1.3073047 1.0004363 1.1928569 1.0308433 1.6206814 2.3739994 -0.72603333 0.13170296 -0.9189551 -0.7047898 0.13232625 -0.7799561 1.6919338 2.3591914 -1.3219255 1.2195199 2.1550093 0.9935038 0.48530346 0.75528073 0.7850406 2.916389 -0.2655447 -0.7496288 -0.8688941 -0.8237314 0.79559743 0.13751677 1.2325017 1.9214857 -0.79820925 -0.89065486 -0.15220176 1.129988 0.9723296 -2.9812987 -0.6474917 2.1801422 2.4476738 1.0012398 0.32460636 -0.82173264 -0.40859187 1.486527 -1.7361627 2.2036948 -1.0461148 -0.07386775 -1.7891214 0.18968186 2.3816974 0.16455108 -1.705871 -1.5258379 -0.44440237 -0.36125663 -1.2304659 1.3405855 -1.215808 1.4436649 -0.13187698 -2.3107238 -0.1449551 -0.53394383 -0.6547208 -0.31759945 -0.17173894 1.3729291 -0.031532794 0.2695452 0.05223584 -1.1721493 -1.5586125 -0.9385652 -0.19107005 -0.66087914 2.4433866 1.9368426 -0.399645 -0.25849205 1.4401004 -0.43988195 -2.720004 2.780257 2.3199081 0.9058333 0.20394437 0.10287866 3.0655336 -1.3513305 0.73405147 -0.013746217 0.6128785 0.92489135 2.0168188 -3.4352715 -1.5843726 2.4011664 -0.085017726 -0.4170107 -0.30294794 -0.47745568 -0.45823005 0.1935018 1.2413265 0.51847047 3.0911596 0.1966301 -0.6271043 0.36423072 -1.3349562 -0.19089302 -0.8815149 -1.1550411 -0.97867745 -2.3387635 4.4892926 1.0704648 -2.3108811 -0.09461288 -1.3361813 0.68059945 1.4866008 -0.84725016 0.6497259 -1.8457439 2.503646 0.20991108 -1.7316996 -2.0085933 1.6638045 -0.2522588 -2.2755015 0.44002882 1.544224 1.4926035 -2.0201013 0.632982 1.0876927 0.83602047 2.7450705 1.7529571 0.8747769 -1.1996238 -0.7287624 -0.052630775 1.8558627 -0.9615127 -0.22141069 -0.5128062 -0.9485842 -0.024206936 0.67387885 1.0664564 -0.17459022 -0.22634298 0.675457 0.100622304 0.82676005 0.43747473 -0.880132 0.38400143 0.9178003 -0.54429555 2.2590556 -0.3448735 -2.4951406 -1.4730599 0.72160935 1.1428618 1.0847846 -0.051559586 -1.2228271 0.9733161 -1.8100855 -0.27428195 -1.0727656 -1.0663271 -0.5311748 0.95650643 1.2852174 1.4392356 -0.3958584 0.44848716 1.1801169 0.6422832 1.1125658 0.43084186 -1.8738067 1.2018896 -0.28393626 -0.1887054 -0.61588 1.6209507 -0.5764125 -1.9614068 0.7112776 0.4589419 -3.2569788 -0.9180484 1.6656052 1.0972947 -0.12908322 0.47620985 -1.205001 -1.2259406 1.52207 0.009909131 1.1884239 0.12163529 0.5375381 0.02039276 1.012628 -0.099241965 -0.5445977 -1.2455516 1.216183 -0.3774845 1.598813 -1.099775 0.23911932 -0.72554016 0.78156114 1.6115553 3.1068234 -0.66670495 -0.67834795 0.10476099 -2.215033 -0.47118974 -2.235545 -0.5967022 -0.24750626 0.7395985 1.0289662 0.7017227 -0.6398181 0.012477651 -0.04048118 -0.18026465 2.85836 -0.15089566 0.75201535 -2.9961112 0.70636266 -0.50434303 0.032589376 1.1895379 1.6600559 -0.10878378	Dichloroacetic acid is an organochlorine compound comprising acetic acid carrying two chloro substituents at the 2-position. It occurs in nature in seaweed, Asparagopsis taxiformis. It has a role as an astringent and a marine metabolite. It is a monocarboxylic acid and an organochlorine compound. It derives from an acetic acid. It is a conjugate acid of a dichloroacetate.
188960	0.23400529 6.560421 0.9730159 1.1020367 0.8192399 -11.203937 0.66725874 1.2276953 5.2554226 2.9923084 0.6196966 -3.9988868 -5.004835 4.69915 1.5623413 -0.7111547 2.7047641 -2.9135728 -13.25679 7.319708 -4.1820664 -7.857266 -6.9700565 -2.151086 -5.732493 1.8363303 -0.24418966 3.0280817 0.07826068 -2.3537235 0.50363886 0.5304724 2.3989983 5.09583 9.507207 0.11703394 -2.2694762 4.87293 0.03726571 -0.97871065 -6.4930954 2.4613414 -1.5623852 -0.25828084 -3.8072028 0.7454557 0.40038064 2.1720264 -1.00457 8.119332 4.278136 -1.7564769 4.2716384 0.8400211 7.175525 -0.02280499 -1.9031073 3.3864548 -3.421086 -3.188487 1.7689209 -4.0314627 2.4233406 5.2063293 -2.6124415 0.23103955 1.0156037 2.5031173 -0.062260628 -2.6595125 0.65521145 4.364792 -6.6509123 2.3699424 1.0840397 -2.1876926 -7.835435 6.118873 -0.6856513 1.5900917 -3.2118597 -4.04052 -2.62397 1.0389177 1.0274653 -1.0124239 6.095721 1.2608861 4.738315 -2.5049398 -0.874075 -0.8491241 0.2704902 0.6214373 -1.8188021 -1.7036135 5.7830653 0.44366747 1.3229525 -1.1445413 6.3143406 1.5383723 -7.1954994 -0.65277064 3.7673044 0.47015435 0.7304886 1.3834729 2.1281264 3.1010723 -4.619764 1.179767 1.560551 -0.80004174 8.114356 -4.5565276 -1.4706031 1.0659217 4.8068533 3.8759851 5.0905337 1.1694812 -10.141421 -0.2757833 2.113681 -8.095098 8.495269 4.398839 -5.9638686 4.622009 1.5827626 2.3783844 -5.9661098 7.804042 12.269776 1.0331037 5.5891485 -1.1792864 7.8116136 6.4405 -2.747481 0.27606946 1.4983461 2.5951676 11.614628 -3.8813825 -4.597504 9.9927 -7.395416 2.5317469 6.651461 1.746888 -6.11402 0.82375145 -1.3008643 4.607692 10.247198 6.0178976 9.337651 -3.1832547 -7.1397157 0.6273747 -6.2952504 -0.3644999 2.690224 -2.601529 14.852634 2.835983 -4.6038284 -0.7734293 4.4433784 6.076378 5.0455847 -2.549338 -1.4164578 0.12770528 7.67541 4.6942997 0.5980967 -0.30887187 -5.317622 0.5896046 -4.769661 -1.1773803 2.9630992 -1.201641 3.4242136 -5.1986427 1.9434038 -1.5284734 3.7078476 3.8348846 2.126504 1.7172638 -1.133081 5.077719 1.5325649 0.12996835 -1.210715 0.12018648 -1.6199996 -2.121118 4.977653 5.9685693 4.0019097 0.6085611 -1.6283555 0.97014683 1.2876049 5.59688 1.6429949 0.02647221 -3.9302826 -1.1247958 -1.9881684 3.6727688 -1.0485436 2.1198692 4.1001825 -2.9020739 -3.0675478 -2.8194852 0.2758811 5.596096 -2.0682893 -6.2015195 -5.6405954 0.09771634 1.4373927 1.1705637 -0.14947723 2.3275225 0.49820733 2.3539233 -2.1604717 0.018514447 6.330258 -1.149552 -5.564709 -2.9034708 -1.7516681 -1.2655205 -0.951072 -0.34819478 4.8413763 0.4932806 -1.0854452 -3.4388688 0.4153143 -1.3398379 1.9831141 1.2132368 -2.8042643 3.2911406 3.4179513 4.922361 -0.47674638 -8.663006 -2.5698423 2.147754 -4.077151 -2.5102243 1.1055682 -0.47755045 2.5613122 -3.0518153 5.102546 1.2669343 3.4528656 -1.3075734 0.048534438 1.9793957 1.3691403 -3.2745495 7.7262316 7.565801 -0.7584436 -5.7329 2.1980975 3.089335 2.9230826 -3.5216634 -0.5501344 -0.4728967 3.9087732 -6.1659646 -1.5492826 -2.045934 4.7168093 0.61741245 1.82963 -5.1247625 7.385273 -1.3034426 1.6593263 -6.3329725 -1.6734816 0.14620447 3.9847124 2.9670994	Alpha-D-glucosamine 1-phosphate is a glucosamine phosphate. It has a role as an Escherichia coli metabolite. It derives from an alpha-D-glucosamine. It is a conjugate acid of an alpha-D-glucosamine 1-phosphate(1-).
5460802	-1.1988397 2.7502525 -2.2048388 -1.9147139 -0.46316326 -3.585985 -1.4176651 2.3508024 -3.4010196 1.2438482 2.9244475 -5.0991993 1.5879699 1.8751959 0.6492473 -1.7488472 -0.45709333 0.1053372 -5.424569 3.0358179 -4.530684 -2.014224 -1.5037166 -4.3073826 -0.33218658 1.0001109 -0.7606817 2.7086742 -2.031647 -3.540794 -0.95476127 -1.1763135 2.607728 1.8730065 0.49762923 2.0411701 0.5848274 1.1357374 1.558749 2.48944 -1.918994 0.6022091 1.0360856 -1.9112638 -3.252056 -0.7036479 3.0381763 -1.0618899 -2.3802495 1.8574278 3.3365276 0.9407443 0.09684908 2.2809703 0.42259836 -0.16905673 -1.1009228 -2.5101068 -1.5657374 -0.6817236 -1.7886263 -0.94521034 1.1934793 2.717925 -2.4434977 3.2669587 0.5957376 0.5482765 -0.48222935 1.6287285 0.5029732 2.7306044 -1.8154867 0.027342007 -1.7120793 -0.38530797 -1.5631269 2.3809555 1.677537 3.849832 -1.1842686 -2.1032064 1.0919632 1.1302428 0.5882565 -1.4353381 0.61043435 0.27904147 3.4555273 -1.0785604 -0.40541333 -2.878446 -0.6004957 0.78629893 0.04913435 0.95915693 0.77036643 -1.3371708 -4.3569813 0.19512178 0.67364 -0.5459577 -2.7059927 -2.2462034 1.7723316 -0.82002234 0.675318 -0.9285148 -0.17206217 1.3632799 -1.0370336 -2.2845106 -3.4416792 -1.0837255 1.2033587 -1.1003039 3.5437038 1.0373144 1.5034242 3.174071 -1.1670249 -0.23299794 -3.8392637 -0.24453849 2.5181074 -2.511882 2.6660116 4.845871 0.38708913 -0.6942029 5.0785336 0.6192006 -3.7679029 1.3580059 3.6475875 0.55056155 -1.5713276 -1.7026265 3.7514045 0.061916083 -0.60520416 1.1007168 0.9645481 3.081312 6.296625 -4.7769027 -1.9522381 2.2435818 -3.010395 1.5421493 4.3184147 -2.964193 -5.36537 0.98282576 -1.6213888 1.0377364 3.4377508 1.9844159 0.54100025 -2.9151871 -1.3828678 -0.2129135 -1.6797044 -2.1328025 2.3365197 -3.7532 6.982639 2.3198595 -1.3121186 -0.6937951 -1.0853747 0.08122924 2.7303863 -0.035634562 0.9295237 -1.9858081 5.41867 0.34071985 -4.3076377 -3.037325 4.777544 -1.3631755 -3.9530103 -0.777164 3.3270166 2.0830839 -3.7978618 0.78728324 0.6034089 0.6981175 5.001633 1.2825315 1.0044281 -2.8803587 -1.9823503 0.46042472 1.2741657 1.1410304 0.7245475 -1.7257369 -1.6659093 -4.4917173 0.7532014 0.81405675 0.69924396 0.08451803 1.2747545 -1.2371976 3.4000628 2.0045614 0.22861189 3.7000763 1.6564409 0.97797024 3.5659819 1.4227923 -3.6083877 1.737619 1.9174327 -0.5296856 0.847858 -3.4078822 -3.6718788 0.4067688 -6.3544154 1.2070501 0.9751901 -0.9202455 -1.6797473 0.53796387 0.9295681 5.8423915 -0.55178833 -2.1719224 -0.26730424 0.53769326 -0.3068295 0.45703822 0.96497184 -0.09185405 0.55040365 -2.7434301 -1.0912975 0.6333456 -1.0227757 -3.1528072 1.0375186 -0.874819 -3.793035 0.98307806 2.1275003 3.1594157 1.4008245 1.3749774 -2.6611173 0.5941621 3.0888658 -3.0988553 0.37460566 -2.4888992 -0.77650774 -2.3110454 -2.5076842 1.3771186 -2.0855815 -0.41394138 1.4225726 0.088671476 2.2370424 0.7788094 -1.2800448 0.22845474 0.74753696 3.568906 5.640442 -2.9418123 1.020272 2.4430594 -0.76902103 -1.3353729 -4.073315 -4.0784116 -2.0172646 3.6273901 3.844124 -2.360306 1.5786277 1.0330691 2.8705196 -0.12556532 3.529942 -0.8444286 3.229976 -2.3930984 0.2841583 -2.2244701 1.3415666 0.660666 1.1157923 1.9365934	Tyrosinyl radical cation is an alpha-amino-acid radical cation. It derives from a tyrosine. It is a conjugate acid of a tyrosinyl radical.
5287547	-0.5725975 4.2651525 -0.8096775 -1.3048458 1.0145279 -2.4706254 -4.322475 3.53241 1.3473542 1.6429822 2.1236258 -4.214727 1.3843094 6.587883 2.8944654 -0.15911242 0.5061448 0.56519777 -6.83254 2.135836 -3.7513437 -0.37374055 -2.9207025 -1.7289262 -2.7965598 -0.09515654 -1.3222532 3.1919715 -0.57101536 -2.3733377 1.5828927 1.4334842 2.0047042 1.6796552 3.060283 1.5835277 2.1554167 1.9727371 1.9247916 -1.7606472 -0.26885858 -0.21586089 -2.1325798 -2.0812612 -2.218581 -0.97532994 3.1063027 -0.9672907 1.5547689 1.2807994 2.1459637 -1.4295892 1.7760001 2.5250704 1.1565775 -2.2919714 0.2652918 -3.1638448 -3.0527823 -2.100516 -1.9508991 -0.8054608 1.4482739 0.81715494 -2.2822714 -0.615471 -1.7563906 1.4076926 -0.6601307 1.6072571 -0.860865 0.3739658 -3.2104049 -2.6290586 -1.3392892 1.6194446 -2.9582422 1.8111893 2.9052024 3.7091656 0.9610032 -0.31166118 2.9067643 2.8750541 -2.025063 1.5169585 3.0894449 -1.1592609 1.6236628 -3.2963412 -2.8158581 -2.28247 0.83412147 -1.4987139 -0.2228103 1.3961973 0.21766172 0.35552502 -1.854734 -0.96672636 -1.3975785 -1.6800096 -2.3180904 -0.42029032 2.7788267 -1.8613474 2.6300232 -0.5729146 0.07344916 2.2614174 -0.9721328 -1.0959263 -2.0922925 -3.1305075 3.6562197 -2.2490551 3.0545807 1.6873106 3.751594 3.2569535 2.9573445 -0.8865163 -5.231964 -0.1442917 4.3329754 -1.6964556 6.4848523 0.7084907 1.1177098 2.7422016 3.1969788 1.0146637 -5.134414 2.0138235 6.2117066 1.1741785 -0.061628178 -3.496367 4.7136765 6.2958183 -0.1525296 -1.6633849 0.07521635 4.6203303 3.2800164 -3.6214514 -0.96511275 2.6041062 -6.2612653 0.8515909 2.8553357 0.5092546 -8.190833 -0.05037035 -0.7917588 -2.4417014 3.6078014 1.4317346 2.2802382 -4.524548 0.56377006 1.0593964 -4.1863613 -1.5839951 1.7487618 -4.658911 3.710119 1.3593042 1.1659937 -0.3303258 -1.4756379 -2.6575735 3.9902763 -2.858562 2.1563246 -1.0901093 -0.7695004 -1.0200732 1.4711443 0.4215251 2.7223384 -1.4666988 1.3801619 -1.9018114 4.724512 -2.3861463 -2.3049726 1.9241952 -1.1741471 -1.7251608 7.3514323 0.43495134 -1.8601707 -2.1024723 -2.0113728 -1.2479546 -2.6889665 -3.331178 -0.6238755 -2.1944149 3.7165015 -3.4474616 2.491097 1.5729426 -1.0989457 3.3342068 1.117484 -2.1622114 4.9626613 3.104029 0.5780437 4.739643 3.4150293 4.9415407 2.7638636 3.480132 1.4043198 4.2734704 -1.3067129 -0.76464915 0.7327919 -8.037504 -2.8890364 -0.9223665 -3.6051795 -1.216723 3.409284 -3.8517013 2.1564035 -4.0370154 -2.3701692 3.5531828 0.24266389 -2.4473808 0.80597633 0.8935177 0.22328725 -0.19745588 2.6867228 0.28797165 1.2530955 -3.693226 -2.7087243 -0.37532857 1.5293474 -0.43723834 1.5933017 0.3711759 -0.47186777 -0.7250954 1.9659979 1.7757888 3.031736 -0.46472198 -2.6178427 0.88784134 1.1725404 -5.2228746 0.6439062 -2.815235 -2.1261332 -1.3679453 -2.6917129 2.9364967 -3.4251525 0.6322154 -0.9678278 1.0046147 -0.3575074 1.5675356 0.44198856 1.5838816 1.2353222 2.6150982 5.4431763 -4.3424973 3.1264803 0.84006757 -0.5815179 -1.274054 -0.40361845 -1.733916 -1.1537107 1.9836296 1.1264977 -3.8042238 0.5504011 -0.4732027 0.4288602 -3.3746831 2.2072625 0.7855239 1.2763348 -2.320453 -0.32954404 -1.5207983 -0.14302644 2.037444 -0.3408972 0.12649798	6-methylpurine is purine bearing a methyl substituent at position 6. It has a role as an EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor.
5460810	-1.1988397 2.7502525 -2.2048388 -1.9147139 -0.46316326 -3.585985 -1.4176651 2.3508024 -3.4010196 1.2438482 2.9244475 -5.0991993 1.5879699 1.8751959 0.6492473 -1.7488472 -0.45709333 0.1053372 -5.424569 3.0358179 -4.530684 -2.014224 -1.5037166 -4.3073826 -0.33218658 1.0001109 -0.7606817 2.7086742 -2.031647 -3.540794 -0.95476127 -1.1763135 2.607728 1.8730065 0.49762923 2.0411701 0.5848274 1.1357374 1.558749 2.48944 -1.918994 0.6022091 1.0360856 -1.9112638 -3.252056 -0.7036479 3.0381763 -1.0618899 -2.3802495 1.8574278 3.3365276 0.9407443 0.09684908 2.2809703 0.42259836 -0.16905673 -1.1009228 -2.5101068 -1.5657374 -0.6817236 -1.7886263 -0.94521034 1.1934793 2.717925 -2.4434977 3.2669587 0.5957376 0.5482765 -0.48222935 1.6287285 0.5029732 2.7306044 -1.8154867 0.027342007 -1.7120793 -0.38530797 -1.5631269 2.3809555 1.677537 3.849832 -1.1842686 -2.1032064 1.0919632 1.1302428 0.5882565 -1.4353381 0.61043435 0.27904147 3.4555273 -1.0785604 -0.40541333 -2.878446 -0.6004957 0.78629893 0.04913435 0.95915693 0.77036643 -1.3371708 -4.3569813 0.19512178 0.67364 -0.5459577 -2.7059927 -2.2462034 1.7723316 -0.82002234 0.675318 -0.9285148 -0.17206217 1.3632799 -1.0370336 -2.2845106 -3.4416792 -1.0837255 1.2033587 -1.1003039 3.5437038 1.0373144 1.5034242 3.174071 -1.1670249 -0.23299794 -3.8392637 -0.24453849 2.5181074 -2.511882 2.6660116 4.845871 0.38708913 -0.6942029 5.0785336 0.6192006 -3.7679029 1.3580059 3.6475875 0.55056155 -1.5713276 -1.7026265 3.7514045 0.061916083 -0.60520416 1.1007168 0.9645481 3.081312 6.296625 -4.7769027 -1.9522381 2.2435818 -3.010395 1.5421493 4.3184147 -2.964193 -5.36537 0.98282576 -1.6213888 1.0377364 3.4377508 1.9844159 0.54100025 -2.9151871 -1.3828678 -0.2129135 -1.6797044 -2.1328025 2.3365197 -3.7532 6.982639 2.3198595 -1.3121186 -0.6937951 -1.0853747 0.08122924 2.7303863 -0.035634562 0.9295237 -1.9858081 5.41867 0.34071985 -4.3076377 -3.037325 4.777544 -1.3631755 -3.9530103 -0.777164 3.3270166 2.0830839 -3.7978618 0.78728324 0.6034089 0.6981175 5.001633 1.2825315 1.0044281 -2.8803587 -1.9823503 0.46042472 1.2741657 1.1410304 0.7245475 -1.7257369 -1.6659093 -4.4917173 0.7532014 0.81405675 0.69924396 0.08451803 1.2747545 -1.2371976 3.4000628 2.0045614 0.22861189 3.7000763 1.6564409 0.97797024 3.5659819 1.4227923 -3.6083877 1.737619 1.9174327 -0.5296856 0.847858 -3.4078822 -3.6718788 0.4067688 -6.3544154 1.2070501 0.9751901 -0.9202455 -1.6797473 0.53796387 0.9295681 5.8423915 -0.55178833 -2.1719224 -0.26730424 0.53769326 -0.3068295 0.45703822 0.96497184 -0.09185405 0.55040365 -2.7434301 -1.0912975 0.6333456 -1.0227757 -3.1528072 1.0375186 -0.874819 -3.793035 0.98307806 2.1275003 3.1594157 1.4008245 1.3749774 -2.6611173 0.5941621 3.0888658 -3.0988553 0.37460566 -2.4888992 -0.77650774 -2.3110454 -2.5076842 1.3771186 -2.0855815 -0.41394138 1.4225726 0.088671476 2.2370424 0.7788094 -1.2800448 0.22845474 0.74753696 3.568906 5.640442 -2.9418123 1.020272 2.4430594 -0.76902103 -1.3353729 -4.073315 -4.0784116 -2.0172646 3.6273901 3.844124 -2.360306 1.5786277 1.0330691 2.8705196 -0.12556532 3.529942 -0.8444286 3.229976 -2.3930984 0.2841583 -2.2244701 1.3415666 0.660666 1.1157923 1.9365934	D-tyrosinyl radical cation is a tyrosinyl radical cation. It derives from a D-tyrosine. It is a conjugate acid of a D-tyrosinyl radical. It is an enantiomer of a L-tyrosinyl radical cation.
5743	2.5512297 7.550056 -2.2458987 -1.5482078 -5.348242 -8.8549185 -5.2105455 -1.5254756 4.0979023 10.637762 8.587229 -6.3120084 -3.7354693 11.0747385 4.0126076 0.73945266 13.398727 -3.0388148 -14.131365 6.6295877 -6.558704 -14.815194 -7.7317924 2.2809944 -7.208962 1.6233903 -0.33205724 11.883535 0.9525256 -8.432584 -1.3541986 -0.4864713 -0.3300488 7.5388293 8.55802 1.9182996 -1.2811552 7.7877774 -5.543656 -0.46664575 -5.802253 4.4806094 11.11743 -6.935723 -1.6020224 -2.2558284 1.7036982 -2.0943992 -3.4897268 4.7234797 7.7728643 -4.652815 7.3394413 -0.86139953 3.201386 9.449022 -1.7090906 4.8001547 -3.1565275 -1.8556904 10.3457 -5.2205806 -3.6649878 9.060421 -4.5646944 -3.3680086 4.886443 6.87375 0.5173638 -1.9098897 -5.7559667 2.7723575 -8.765834 1.6455926 4.722581 -5.69528 -0.6176211 7.437653 4.752973 4.7629037 -1.3590032 -3.4438808 -1.9811825 7.6827545 2.8049529 -8.422077 6.868619 -2.1306636 12.052568 -3.4141543 3.7298286 -2.1626034 -2.2422683 0.90083516 -3.273618 7.4459705 2.2307582 1.7845765 -6.1413174 -2.9451156 1.7457445 -8.881666 -8.681848 -1.2903852 7.20555 4.0778227 -5.2860665 -6.877836 -5.381164 10.121335 -11.299009 2.3174794 5.578595 -1.2870829 9.189139 -4.372662 -1.4444824 -1.7666348 4.168146 5.9956346 3.6449862 1.4329455 -7.1954303 -1.9832848 8.496341 -10.650086 9.198278 6.5355415 -4.6754417 10.770228 3.7033234 3.209864 -11.067333 3.0870051 12.2040415 5.5868816 5.4414773 2.4282122 9.391618 7.8185935 -5.549544 0.76295763 0.123832375 4.4863567 4.0360584 -7.571007 -8.510569 3.834437 -4.427357 -0.66731966 -1.2493247 -4.239177 -8.291842 2.0343628 1.8854398 -0.441473 8.896033 5.170235 4.869169 -3.3144484 -3.8970978 1.3047699 -6.917703 -2.9912076 -8.656289 -2.621326 12.91468 1.2182806 -11.905054 -3.4800696 1.3582913 5.688484 3.9411335 0.41679776 -0.008106291 -5.5886755 4.320968 7.9361453 -2.5521846 3.7705925 -2.638242 5.311638 -10.368046 -1.3655348 5.3356285 0.336067 -9.174332 5.5887766 3.1189017 2.4333389 9.541925 5.8754735 4.3476872 -6.2065377 3.9039354 0.7388185 11.328676 0.5666823 0.039898448 3.7525833 1.8779496 -1.2294769 3.9947126 7.151036 4.8852987 5.129817 4.140462 -1.4833759 4.5225554 7.25294 -0.48132288 3.3255491 -3.982264 -6.747928 5.355337 0.9405169 -2.7900853 0.70941484 -0.95632917 0.8322315 3.9999819 -7.495692 -3.2143147 -0.24475798 -1.7697855 -7.509874 -0.6943097 2.3071542 2.8869185 3.2667356 2.7460341 5.048979 3.577755 -4.1808753 -0.1832827 3.8499215 2.286985 -0.31733248 -3.2756193 -11.314983 -4.069815 0.7622277 -6.608882 4.985118 -5.6455436 -5.4934597 0.38340327 4.993311 -3.921831 -6.79801 3.4233482 2.06897 -3.2277331 3.2584836 -0.3377352 5.9078884 4.59114 -1.4101715 3.198197 1.649994 -7.62292 -0.60217667 -4.31784 2.479537 -4.4194117 -6.36371 2.316493 -3.1980698 2.558048 -5.384738 1.4124826 0.73862976 -4.8838296 7.119781 11.105867 -0.43965077 -2.1074479 0.737437 -1.6980679 -5.425727 -9.615564 -3.1384408 -0.8741946 4.2009535 2.1168587 -6.3425746 -11.160652 1.1470219 8.304613 4.8610654 2.4671142 -3.1146476 14.830056 1.7281281 -3.757327 -10.943841 5.017543 -0.90303135 3.8174102 6.732813	Dexamethasone is a fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. It has a role as an adrenergic agent, an antiemetic, an antineoplastic agent, an environmental contaminant, a xenobiotic, an immunosuppressive agent and an anti-inflammatory drug. It is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.
66535	0.49671978 9.0062685 -0.81770885 0.2943486 2.1752186 -13.430964 -2.5039065 4.607021 5.302658 4.5282984 4.222499 -7.3071566 -4.382718 8.762728 1.1256568 -2.055087 3.2569766 -1.6158515 -15.524949 7.5637136 -5.1962957 -6.5763006 -8.365702 -2.594715 -5.569709 0.7196832 -1.5558262 4.87016 -0.6463948 -4.886565 0.5795522 0.93839073 2.1984477 4.618646 9.189668 0.77688205 0.3732329 4.241436 0.9989187 -3.3575406 -4.7185726 3.8073182 -1.5634153 -1.4376861 -6.282096 -0.46325102 2.124853 1.7527148 -0.5733348 6.061632 6.8945947 -1.2039864 4.189154 2.5835285 5.8985486 -1.2999064 -2.3394918 -1.0320916 -4.7351685 -3.8081431 2.527532 -4.031733 3.499323 4.657695 -3.9465835 0.29309624 1.0723411 3.0794075 0.9867195 -0.72826505 1.1201296 2.9922562 -7.491599 3.1038086 -0.74405575 -0.37581837 -8.043073 7.3759837 1.2778867 2.8372116 -2.0977538 -5.880391 -0.44316196 1.7742888 -0.59127116 -0.55851924 7.0053487 3.2222815 5.921907 -4.6333675 -1.5910834 -3.471355 1.5553361 0.47444445 -2.6249716 -1.2820516 5.281398 -0.69692224 0.15627995 -1.0751612 2.8159997 1.3872515 -8.747134 -1.0672029 3.9990597 -0.5287806 2.8864112 0.2720944 2.0426683 5.9255767 -5.894758 -1.4201493 -1.4439915 -1.9500731 9.776234 -3.5923283 -0.5355121 0.3538914 6.738786 5.319579 6.86911 -0.7373966 -12.03044 -0.7925691 5.191623 -7.1774096 11.347287 6.4055643 -3.541772 7.553953 2.604756 3.1836553 -7.8927164 8.244901 14.268329 1.4938027 5.6182246 -0.0940245 8.646628 8.150543 -0.49288118 -1.1732068 2.4715538 4.069845 14.004006 -3.8646815 -4.0985265 11.862595 -8.99829 2.2897918 9.366223 -0.09463845 -11.346931 -0.3373862 -2.0670872 4.7368665 11.125251 7.0911884 9.547915 -5.767934 -5.6715755 -1.4320867 -10.161549 -2.7942173 2.7373526 -5.2170787 18.298084 3.7706084 -5.283788 -1.49437 4.458192 2.341188 7.4583974 -3.6186657 0.7174955 -1.559572 8.41552 2.572405 2.1814759 2.7379346 -2.9219844 -0.06508429 -4.009607 -2.4312189 5.200033 -1.9664454 1.0891647 -3.8707912 1.6972524 -3.6450095 7.8418436 1.0989668 2.128292 0.3223339 -2.8787694 5.324271 1.317188 -2.0501957 -2.466282 -0.6786994 -1.279844 -4.9229236 4.472456 6.6114845 4.7112737 2.3188472 0.57671607 -2.921579 4.6457634 5.521764 1.8711153 2.1570141 -1.9577978 3.1330338 -0.9221204 5.159266 -0.057006285 4.3486814 2.8650599 -4.032276 -2.4844296 -9.997757 -2.4027894 3.32689 -4.7077155 -5.96722 -4.0474997 -1.988922 1.8428444 -2.437274 1.4661837 4.5774465 0.32695383 2.3478198 -3.7816648 -0.41901445 6.8523703 -0.7251738 -3.4737241 -3.434863 1.0629756 -3.7643538 -3.5929615 -0.5969836 4.0013385 -1.0063155 0.47689658 -3.7366486 -0.41255158 -1.3863152 4.518506 3.7051754 0.44939995 2.0524182 2.2828004 6.227337 -0.67175823 -9.650241 -3.7526731 0.029600015 -3.5855377 -2.364558 -1.1277834 2.0819714 1.2468922 -3.4388077 2.8960094 1.3668948 1.576894 -0.072260246 0.4784556 3.4501872 3.2084405 -2.4852293 10.729952 6.080372 2.0520897 -6.111789 0.5405206 2.6114836 2.722395 -5.4607964 -2.0610216 0.5272287 4.205001 -6.855084 -0.70254403 -4.465051 3.6065724 -0.7477492 1.1265968 -4.231489 9.641249 -2.9184115 1.5646552 -7.114998 -2.2003443 0.52754724 2.1269364 3.2505422	3'-CMP is a cytidine 3'-phosphate compound with a monophosphate group at the 3'-position. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a cytidine 3'-phosphate and a pyrimidine ribonucleoside 3'-monophosphate. It is a conjugate acid of a 3'-CMP(2-).
5352062	0.1635173 10.478896 -13.181689 4.108634 -7.303939 -3.4280963 -4.669899 -3.7515798 -2.419413 3.3004777 -3.1923578 -7.474485 0.8660662 11.787506 -3.7645988 -0.5036887 3.6701968 4.0100217 -7.7442293 6.2039046 -7.988674 -6.247119 -5.2844763 -4.336857 -8.623053 3.030018 -0.63612795 7.7250175 -2.5973508 -4.844779 0.60824174 -2.7297933 2.326772 12.184271 12.917367 1.8719702 -4.286924 -3.9797406 -8.617036 -0.7352457 3.5716183 2.345392 1.189699 -1.9921876 -5.904601 -6.8263464 3.7953432 0.7915659 1.9613669 1.0111934 7.9439993 -2.6599236 5.856117 4.1910205 -2.2486002 2.533971 2.6941252 -1.7513921 -2.5981424 -2.4553533 1.3881886 -3.263253 -0.47765446 12.255851 -5.8453636 -0.055967554 6.9117513 13.720131 -0.93661225 -5.091777 -1.1578153 11.335297 -10.746205 -12.049902 4.5236588 -9.454125 -11.005143 14.286672 11.783972 11.490708 2.4232914 -5.431527 3.8099492 14.206168 2.416927 -3.063801 5.0141625 -2.992073 18.166618 -11.2704115 -2.8277113 -4.1091194 -2.3046763 4.196788 -11.533323 11.963044 -0.98041147 1.784651 -3.865296 -1.1702784 0.6586369 -14.495876 -12.43155 -1.9524912 14.473969 -0.21016438 -1.2712772 -5.405522 -5.4217596 10.241437 -5.4514775 -8.236358 -10.889137 -3.478007 9.452744 -2.8395457 3.8145068 -0.26924318 6.0203524 9.56282 4.525711 -4.3996024 -10.201507 -2.492681 12.9819355 -16.11251 21.20356 4.163863 0.9023798 13.214491 11.704021 -5.3650336 -12.877758 5.5250497 19.055937 -0.19961184 8.002917 3.5985487 5.976189 10.701453 -2.6073623 -3.951864 -2.4456606 8.906869 9.809105 -1.8444 -4.0651865 8.848627 -7.626489 -3.0077167 -1.0175998 -3.552137 -20.854088 4.090669 0.48849803 -11.161999 10.859463 3.2347095 4.3813562 -13.561605 -2.6608725 4.137181 -16.859701 -2.9936948 1.0158472 -4.8416266 12.79542 8.932106 -3.8074448 -9.275898 -6.747989 8.823787 7.656196 -1.7051077 -2.1963267 -6.861311 2.8204913 13.132157 -2.0161016 6.0089703 -0.16753642 2.1953034 -6.452254 -7.5006256 8.750106 -8.616694 -3.4369133 8.691597 6.8397403 0.12546492 11.747921 9.708097 5.7369695 -4.620902 -3.4463334 1.0639955 7.8238554 1.4422603 -0.016364008 2.5390697 3.1404715 -9.274939 5.9359937 10.487894 2.3572521 5.0592117 4.2941704 -10.20326 1.6270525 1.8667043 8.760726 2.247696 5.1816697 0.6893605 7.6224666 5.9529986 2.7865973 -3.217987 -6.038511 -2.9545665 7.08804 -14.809474 -3.0542142 -4.3150396 -12.007887 -8.4585 0.18000448 -5.5140476 -5.2693095 -1.7346109 2.6116126 4.4571633 6.724513 -3.9840236 5.039297 -1.0797409 2.9427352 0.39264432 3.3396869 -5.3658085 -1.104249 -10.217748 -4.342082 0.5342471 -3.044035 -4.991184 1.2124778 0.54233295 -1.8953376 -2.5215287 12.347482 6.475427 -4.3594737 5.7001004 -2.4613302 6.2748494 10.965107 -6.1452556 -0.5489981 -3.5746777 -5.694281 -3.4422126 -15.24212 2.1687033 -9.62028 -1.1081614 2.4230788 1.0472071 6.2970266 6.626315 -0.3779664 -4.12533 -4.1002426 5.9622374 3.7636492 -7.4384003 5.8469915 4.703701 -4.548104 -10.649564 -16.131277 -2.0587602 -5.7252774 9.423199 8.203939 -7.0823183 -7.578542 3.567445 8.39684 1.1789333 -0.18344364 -6.1468782 14.026369 -4.5080366 -2.2478151 -12.495675 4.4358935 -4.7751145 -3.7383983 3.5656846	Romidepsin is a cyclodepsipeptide consisting of the cyclic disulfide of (2Z)-2-aminobut-2-enoyl, L-valyl, (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoyl, D-valyl and D-cysteinyl residues coupled in sequence and cyclised head-to tail. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a cyclodepsipeptide, an organic disulfide and a heterocyclic antibiotic.
139600854	3.0089958 13.817082 5.62514 -17.885223 7.9876237 -20.8038 -9.830978 13.4743595 -9.087569 7.4231873 13.319781 -22.59008 -1.7010558 -1.71121 -1.3234433 -9.378471 -3.107509 8.655006 -32.910023 4.323224 -18.710783 -15.737758 -3.7823243 -34.404175 -8.618049 19.325392 1.8740976 21.343637 -13.19126 -15.767151 2.9871786 -12.421991 0.9434049 17.10443 19.984184 15.4458475 -12.450655 35.520283 -6.0390167 15.681057 -12.223723 -20.193289 -0.43193978 -5.89933 -23.057322 -3.2355466 -3.1973805 7.8646626 -2.5384867 25.07028 19.886562 8.412667 18.102112 12.132723 16.340303 -14.599221 2.054143 -0.49229902 -1.8599648 -6.8787966 -4.379388 -26.510609 4.540264 30.084953 11.865403 1.6946787 -0.51482034 -2.1829793 3.7449899 -5.0504017 -0.87055486 -0.4911812 -12.099284 15.901649 -6.3390484 -1.5131366 -8.416616 18.191479 3.6350937 7.504358 -18.349222 -9.291523 1.1874062 14.327258 6.5960193 -3.4061177 13.205632 9.103632 33.223354 -13.845362 4.824191 10.116394 11.37442 -1.5142267 3.3632638 -3.0057163 4.407346 1.1579524 6.8813033 17.36836 15.667892 10.781399 -17.842669 -3.8694916 -12.089455 12.372188 3.4004917 4.8000484 8.51684 22.531565 -14.107139 11.275023 -17.409174 -5.7658453 12.624498 -8.706646 -3.3268669 11.198708 16.936651 25.518593 28.524998 10.070305 -25.054106 -3.265975 13.18192 -40.359997 22.142485 28.399147 -1.4063576 15.673737 26.927134 -12.857735 -15.208195 17.379614 25.341204 -2.5817516 10.023273 3.2974901 35.490765 2.4867194 -19.064356 2.9034235 3.9621758 13.144101 36.52455 -38.64551 -14.703794 30.89021 -25.220728 4.9798627 15.907646 -0.85704494 -19.789934 8.58793 -13.090201 11.649378 22.048695 26.473837 38.510765 -5.03416 -27.6431 3.5499277 -18.138208 -18.118729 22.13388 2.1018674 29.654657 22.630192 -13.872422 16.085299 11.473235 23.599615 2.6342847 -2.7124922 -5.7960405 -4.1415663 37.595455 15.8013735 -33.277725 -32.78659 1.3787944 4.3799915 -16.940874 3.2879422 19.201832 9.7752285 -4.829684 -1.2361083 12.987643 19.717203 12.724422 28.301617 -7.519695 -0.5432003 -2.5926044 5.2944674 1.5385424 15.856147 12.31741 2.3284724 -14.248751 -6.7458096 10.97449 13.526765 7.4258733 -18.32667 -1.4996378 0.8648969 1.5524625 4.7304935 -8.581677 -1.9248226 9.674924 -20.797638 -1.0341566 4.429777 -19.634937 -1.9946625 19.888851 -12.796915 -6.613917 6.91772 -13.258497 12.092341 -42.789673 1.0928285 -12.545193 -0.9049099 -12.748191 18.124054 -0.20759274 8.406282 -10.610125 -9.738822 0.33640432 0.2677281 28.631002 2.9842937 -15.077055 2.2848473 -2.0749738 -11.066221 7.8950663 -6.274143 12.868965 7.791617 7.9069295 -10.046559 -11.426567 16.663181 14.234117 1.7665441 -2.0033855 7.558803 3.0180185 -4.602051 14.410916 -23.914574 -18.023619 -9.951122 0.9304562 -15.09423 -2.3348927 -8.441401 11.11845 -4.2616105 3.28589 -11.916514 21.104832 -6.913943 -10.416792 -9.172011 1.4417878 7.062898 14.570643 27.730383 -9.268404 -10.276108 18.16012 -5.491505 -12.716902 -8.554396 -7.4476914 -2.0845373 26.221033 5.075097 2.3419883 -2.3968933 21.092337 12.813614 19.988953 4.8855042 23.325357 -3.9031572 11.529297 -22.803934 10.866039 -1.3360506 13.227694 14.611662	1-O-{4-O-[3-(4-chlorophenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-[3-(4-chlorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
2893	1.1700552 5.000995 -0.19578326 -3.0598848 -3.157769 -4.985683 -4.3386736 0.43438458 -0.8427668 3.6967185 5.170983 -2.4657187 -1.3203965 5.631278 2.1504195 0.68306047 5.241096 -0.87095225 -7.40133 4.880541 -3.2343483 -5.5971212 -3.0471113 -1.9601933 -3.4516764 -0.31358513 0.014555633 7.384154 -0.54428804 -5.4181476 0.8562749 -1.6318272 -1.4611436 3.360863 5.2608075 1.1568527 -0.25570172 3.7750335 -2.7088363 -0.25127292 -4.9107566 5.028783 6.167991 -1.7700225 -2.6917555 -2.1170454 2.6643 -0.33566275 -1.3697969 4.041287 6.2808347 -2.6019166 2.9996223 -0.7762837 0.7481785 2.2596257 -1.3997124 2.252108 -3.9736125 0.6894267 1.8963721 -1.8404583 -0.60458875 8.078545 -3.2646744 0.6379098 0.5708103 0.5651447 0.03658633 -0.6876193 -3.3022048 3.721295 -5.512287 0.56321657 -0.11059909 -1.0432116 -3.876493 6.018508 2.547463 6.300178 -2.5652037 -1.2624745 1.3754977 3.7119648 -0.026890934 -4.6786566 2.3700624 -3.831628 7.8291187 -1.172445 0.33134857 -3.8687613 -1.904548 2.528107 -0.89645135 3.7388124 -0.16909549 0.6754213 -5.535416 -3.233742 0.98210627 -5.172177 -3.9712565 -2.5395908 3.760375 2.374041 -3.981051 -5.78449 -1.833687 4.574094 -3.2794545 -2.2205572 -1.1128632 -1.5113043 5.799818 -4.2168202 1.9054446 2.0791657 3.0474896 3.4136848 0.4436626 1.5763649 -3.3127575 -0.9458998 7.36193 -8.073714 6.259836 4.293936 -0.9825492 2.5475128 3.506147 1.7078224 -8.805955 4.3216324 6.062073 1.9998212 -1.1245384 -2.3257322 3.6708934 4.4991994 -3.174678 0.432303 -0.6850165 2.519891 7.3712296 -5.777615 -3.424926 3.6874406 -4.112082 1.2779117 2.0936792 -2.2264743 -8.251064 1.3585137 1.7482034 -0.21830365 3.6095376 2.3227017 4.2238855 -5.6883216 -4.4469466 -0.52535444 -3.207269 -1.5236664 -2.4965007 -0.9400187 10.757514 4.6939263 -5.9582543 -2.6169941 0.7638118 2.7112563 2.4637709 1.2836655 -0.0656943 -2.9255035 3.3343644 4.442994 -3.9938414 -1.8327371 1.8752009 0.84301156 -5.3323836 1.0414201 2.1245894 0.0017520934 -6.309283 1.8469951 0.51081824 0.4413131 6.033125 1.9813515 1.2631342 -3.9133573 0.86311734 -1.0298991 4.4548845 0.55371684 0.40912116 1.9097521 1.4188794 -1.3616186 3.18258 4.790045 2.628744 1.5512267 2.8448374 -0.24115604 4.5112205 4.361348 2.3295689 0.7400682 -2.302551 -0.65373164 2.4462843 2.4776287 -1.4929571 0.33426008 0.26952296 -0.9454101 2.748415 -4.135643 -3.6900566 -1.3189033 -6.531848 -1.807457 0.24895939 2.0878649 0.09479958 3.0550601 2.4768283 5.1984887 1.5739496 -1.996099 -0.07302784 0.9156543 0.0095017105 -0.07478356 -2.8277714 -4.948483 -1.0124047 -1.0276353 -1.9316528 0.4745391 -1.7101399 -2.3110714 -0.3490662 1.2207538 -4.7336144 -1.3186206 1.6666893 3.5842385 0.81656575 -0.2749541 -1.2494318 2.8325825 3.1819515 -4.1239038 1.0341083 -1.0508553 -4.2433014 -0.16562535 -4.6696424 -0.3590592 -3.7654538 -2.3745391 -0.69822496 0.28249687 3.891513 0.26412416 1.7904619 -2.1548765 -0.9522134 5.4501753 7.7128606 -2.659401 0.13470608 0.50891554 -1.1117306 -2.0826309 -6.8442926 -4.8991737 -3.270036 4.952883 1.9479399 -3.3496816 -0.73219347 -1.2643226 5.037915 0.9032302 3.5546236 -2.0173068 8.627121 -1.8222519 -1.5390294 -8.025145 -0.110285476 -1.1475132 0.6762917 4.0606556	Cyclandelate is the ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels. It has a role as a vasodilator agent. It is a carboxylic ester and a secondary alcohol. It derives from a mandelic acid and a 3,3,5-trimethylcyclohexanol.
5460910	-0.053292163 1.2709577 0.3254979 -2.2409453 -2.0754826 -3.4969697 -1.1173549 -0.10136704 -2.5285232 0.69017416 3.2551901 -4.521113 0.48718354 -0.0023137927 -1.0381875 -0.8344158 -1.705271 -0.4823809 -3.116926 1.3312647 -3.8223534 -2.2542014 -0.94185394 -2.7153711 -1.4041691 1.2153599 0.5165431 2.1317458 -0.7765933 -1.8919203 0.70891094 -3.3598554 -1.4466438 2.9488463 2.6957295 1.6292659 -1.2240323 1.556739 0.5826722 2.6441 -1.2693713 -1.9048238 -1.5243915 -1.2598948 -2.3830953 -0.19068587 0.42724755 0.811558 -0.69464844 3.4433482 3.0693724 0.578931 0.45989025 1.8378384 1.1562579 -0.007900432 1.3213513 0.5430821 -1.1065679 -1.1851476 -0.6368537 -3.178919 1.6123395 4.167823 -1.1223005 0.90713847 2.3917618 0.964281 0.33300385 -0.058408268 -0.39652994 2.0433748 -2.3724995 -1.4065616 -0.8808391 -0.3565777 -1.9113209 1.0864724 -0.049291015 2.700389 -1.5108699 -0.08714299 -0.54387164 3.3245826 1.5001446 -2.6132257 0.3904684 0.9632177 2.8695226 0.7346463 0.019228391 -0.06995258 -0.55696505 0.38021523 -1.0603397 2.9591067 -0.37396705 1.4714426 -1.4905818 -0.40383777 1.0487016 -0.17386462 -1.4899901 -1.162341 -0.46859774 -0.93331414 -1.1891522 0.6845377 -1.2851505 1.3126713 -0.8483754 -3.0304956 -2.8431776 0.039125852 0.8968986 -0.10917574 0.5939338 2.4382358 1.931847 1.6835208 1.5656203 0.689327 -1.9475396 -0.06397349 0.8377773 -2.2750869 3.6513307 3.7068253 -0.38317585 -0.60480314 3.597705 0.056001112 -2.8071368 1.4785779 1.5388739 -0.15954946 0.12436424 0.4292143 4.880428 -0.90260017 -1.643166 -0.6687127 -0.33410853 2.1223967 3.0281389 -3.825967 -0.2278789 1.2841035 -0.53253675 0.68816376 -1.2761486 0.116614506 -4.4677596 0.66448575 1.372987 -0.44558185 2.2556179 1.8813881 2.131689 -0.5976488 -2.459654 0.90904546 -0.44215387 -2.799465 0.47620016 -1.7333068 3.2806363 1.8878497 -2.4250624 0.88042766 -0.7087758 3.6495173 0.20924573 0.49341172 -1.224228 -0.9073293 4.213459 3.4053516 -2.9073184 -5.1271596 1.9028434 -0.015290439 -2.2269456 1.0302432 2.403339 0.097513735 -1.998644 0.9601476 2.0133672 2.883473 1.958998 3.6560462 0.26874334 -1.7199023 -0.3001811 -0.06323436 1.2707459 1.1559125 1.0797147 0.01986152 -1.0691081 0.88395953 0.99864095 1.8016514 -0.71790427 -0.61461073 1.5391413 0.1803715 1.4539214 1.4233041 0.6905906 -0.7685797 0.4003312 0.11818197 1.163247 1.0456462 -2.1582205 -0.597761 1.7574786 -0.28972018 -0.4308053 0.69524056 -1.3101685 1.4006398 -4.6230693 0.37964576 -1.6808 0.9355919 -2.6537628 2.7083716 0.5333946 2.1624112 -1.7877327 -1.4333165 3.0298123 -0.25702855 1.6397909 -0.3816029 -0.82321197 0.09098034 -0.5581711 1.3646595 1.1335782 -0.29716387 0.5278341 -1.5643469 -1.545796 -0.48275766 -3.2118096 0.40992075 2.2646883 1.0824231 -0.62816226 1.6108038 -0.16579849 -0.5701042 1.0506228 -1.1436063 0.71232605 0.73263395 0.80207783 -0.85796463 -0.46810758 -0.7224963 0.84162563 1.5294333 2.2241488 -0.14275695 3.1918836 -0.7699955 -0.05250451 -1.4814944 -0.19500974 0.58610904 2.8030596 -0.6046836 0.38884073 0.1576312 -0.3901188 -1.704807 -1.7995462 0.6924484 -0.6816597 1.7527561 3.5755394 0.58571273 -0.59674025 0.6330571 1.5908058 0.20739916 4.0662546 -0.08388063 1.906159 -3.846881 -1.5389385 -3.3956528 -1.4130367 -0.37219074 1.3052268 1.3013971	L-isoleucinium is the L-enantiomer of isoleucinium. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-isoleucine. It is an enantiomer of a D-isoleucinium.
86289166	5.294568 8.725761 2.5604684 -9.02045 -1.3361778 -6.734848 -7.4161773 3.2464328 -13.523245 9.270253 15.944151 -9.385394 5.294758 -0.24048176 0.6980422 -5.7804193 3.811233 9.30505 -14.00657 1.5114703 -2.986418 -2.0676372 0.94222784 -14.752473 -6.044324 9.939313 2.3000274 14.7725 -6.7871294 -7.7318726 -0.006361656 -8.981375 -4.344452 6.238332 16.579159 9.612231 -2.6458068 16.039663 -1.2693399 9.9995365 1.2194145 -15.107635 -2.1597838 -1.799626 -12.416604 3.192723 -1.7036331 2.814739 -3.9602172 6.5322886 12.30373 7.786225 10.623408 9.109794 4.8081408 -9.2738495 -0.993263 -0.1759047 0.7942057 -5.1931825 -0.24253857 -14.077209 -1.8745612 17.184502 6.8882337 1.0982661 1.4088181 -0.8757687 6.4475055 -12.674795 4.5767574 -3.9518073 -5.225134 3.5724366 -2.2538483 3.8767958 -2.513383 10.445162 4.6811194 2.4251733 -6.4116364 -0.21115734 3.1149027 13.960501 3.4137368 -0.28842682 -0.86173344 0.90006226 14.504696 -11.401099 3.4641724 7.1654663 11.162437 -4.2093234 -2.8264923 -1.8700246 -0.5632395 1.1995788 4.02876 8.20505 6.869598 3.0806742 -7.436057 -0.9904053 -13.08769 8.888664 0.70776826 1.4808059 7.3130007 11.314365 -6.6572847 4.945163 -14.930471 -5.9239993 -0.32559592 2.3087366 -8.234986 8.97677 9.523173 13.232006 20.385399 1.430413 0.9747633 0.7145124 11.509787 -25.585445 11.749962 18.177698 -4.227379 13.323527 15.072161 -12.7276945 -5.5662932 3.5257418 10.507919 -5.5353017 7.1895423 0.74935406 16.792768 3.3991868 -5.7302904 0.8081466 4.069798 6.967133 13.229541 -21.26697 -5.969074 15.000078 -10.8694935 -1.0350832 0.26435143 -2.4018571 -12.9052105 2.8511508 -5.501937 3.3853235 1.9162397 12.7597 20.103214 -2.9763548 -14.775589 7.668074 -3.6227891 -8.407596 13.697654 1.8710469 2.8324172 15.177188 -4.9174247 9.29421 1.3617676 10.081057 -1.5180794 4.4902916 -0.50277233 2.020583 16.855345 4.0714464 -11.852625 -10.595223 1.4623077 4.3398743 -5.6615396 0.26057905 10.643254 3.6130648 -5.4197493 -1.2497036 6.9525123 11.871319 2.9394474 16.245693 -0.98952246 -1.6021429 1.4923062 7.082201 6.5041466 7.6269855 8.816502 3.4721744 -3.6496117 1.6870925 3.889872 1.1780522 4.6306953 -9.967462 1.5064237 -5.294491 2.9008036 -3.0494807 -6.746657 2.4670713 10.729091 -14.200926 4.887235 -5.495663 -1.9310867 -9.077102 9.136286 -6.005637 -5.53344 12.524753 -8.930854 5.279598 -24.84135 6.36786 -10.102758 -2.9740868 -8.617793 8.897268 4.9132357 2.282424 -3.7432086 -7.5997124 3.6205192 0.8243775 15.803777 -3.1902184 -9.613127 -5.030553 -2.7636318 -3.5242994 3.111965 -3.7673411 0.6888812 6.978062 -0.8135223 0.109306045 -6.040844 16.703363 12.1111965 1.231293 -2.301377 3.1067102 5.3707533 -7.0268927 12.770428 -5.868656 -13.094214 -8.968757 5.9720283 -7.2253375 -4.256717 -6.3186226 4.3144965 2.0071359 7.0357084 -8.064514 12.543985 -3.7007856 -8.933635 -3.6366544 1.307516 4.4613566 -3.4345634 18.102592 -1.7140105 0.51565117 11.226587 -7.7515416 -9.856813 6.151362 -5.6344714 0.40274364 11.086564 10.884262 2.588578 -5.428111 9.347567 10.540999 8.742779 3.4774578 6.9044986 -0.5411908 6.1591415 -3.5070431 5.518909 0.8574698 2.9671807 3.709826	(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid.
118796900	-10.966226 31.213749 6.9011426 -2.3755662 4.6173205 -96.55187 6.855413 6.8287444 42.59199 16.579878 7.965793 -25.976534 -40.18422 23.925217 28.704107 -19.848978 11.985447 -31.056795 -93.49884 50.436832 -40.729862 -55.759323 -36.549744 -27.026077 -31.303743 7.6820917 7.7425885 24.832008 -7.839063 -18.25755 -2.522107 -1.1575005 13.656211 46.58016 58.66544 12.325761 -19.825714 43.422882 9.588627 1.2218826 -42.2793 16.429644 -3.6379683 8.74341 -17.709757 -0.37183332 7.3742595 14.577231 -13.954354 81.26347 29.46903 0.16632761 42.28234 16.639141 52.36074 13.709609 -25.53237 36.03746 -21.090528 -10.403184 24.513075 -26.254538 1.506898 16.865713 -35.663136 4.711493 20.492168 21.603523 3.248222 -22.552946 9.892016 10.721327 -35.492504 14.9795475 -6.1541076 -39.288685 -73.17147 51.485413 13.423617 25.282824 -28.647013 -39.598804 -21.2372 19.042946 22.054886 -17.550684 13.99909 17.342752 32.88801 -9.875236 -3.3785846 -10.331794 -14.234587 20.776876 -8.503956 -18.303015 43.23202 -1.6443 -4.0653024 -9.4746275 20.634354 -4.073704 -59.802715 2.489781 37.597202 15.683099 -15.826852 -7.8918343 9.222456 16.729725 -48.94069 22.437775 17.905071 -10.969419 52.029217 -35.044327 -12.44457 25.304836 36.45907 45.705345 43.69163 12.698815 -49.008224 -34.852863 38.41422 -70.54844 72.1754 27.503298 -49.671368 30.881426 1.9625419 8.200818 -42.668022 65.10093 80.98143 17.35732 27.830017 -23.55572 58.045853 52.1364 -32.69616 -7.587928 15.1394415 17.522572 95.61552 -30.500248 -35.369125 64.20248 -41.31568 5.392569 43.719593 1.2161671 -22.154472 2.1264012 0.21623227 26.799679 73.30146 26.614422 68.10205 -16.480997 -69.487 3.1636634 -39.37053 8.953931 23.794462 -17.91676 113.40473 30.202911 -52.284897 -14.190697 36.892174 38.966953 38.82647 -9.471911 -9.029416 5.9181576 60.25689 53.55956 -18.352098 -6.872357 -35.346527 19.577726 -48.448822 0.5084295 8.284698 -1.8545867 6.302129 -28.25637 18.041092 -3.044049 36.547215 25.27995 21.679611 30.126717 -5.569682 16.132338 23.964994 4.6790595 2.9985893 0.9161531 -8.013575 -22.597553 34.06337 63.392147 20.26029 4.346086 -5.9333363 8.985885 6.604812 41.850735 -3.269641 -5.3992143 -30.148077 -9.553635 -3.2670114 29.366405 -9.025955 -8.934338 9.974428 -25.486486 -16.878857 -12.496585 -16.956835 33.96151 -15.249876 -46.330437 -27.032385 19.286243 20.33027 17.91015 -0.49400324 28.704748 9.4698925 9.649809 -8.347315 9.090539 40.045177 -0.6993817 -55.18599 -24.211113 -10.783502 -12.355508 -10.866834 -1.9565146 20.936438 5.024845 23.138828 -32.658497 -18.893284 -11.447175 14.102519 19.807003 -18.745386 22.221193 10.871703 30.291473 8.476468 -60.680573 -18.184288 11.518796 -22.988066 -26.062075 15.014351 5.073427 0.37418506 -26.355696 25.110893 25.10271 36.729664 1.8572975 6.376373 1.1654696 9.605276 21.290504 68.50694 43.938915 -2.8909383 -26.833202 32.691757 18.130632 -10.043703 -17.972223 8.10416 11.796361 50.593536 -43.147827 -11.480745 -16.139668 56.12049 14.410829 37.40797 -34.51367 70.25467 -11.7918625 11.389168 -56.460392 -11.927682 -21.00658 44.387146 15.261619	HepMer_dp09_0001 is an amino nonasaccharide consisting of beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a C-nitro compound, a carbohydrate acid derivative, a glycoside, an amino nonasaccharide and an oligosaccharide sulfate.
44229080	2.4606674 7.0572624 2.6562598 -2.6801257 -2.2792678 -8.174477 -1.0347956 4.277011 -0.3101518 3.1684673 4.7032104 -4.500364 -1.2464468 -0.32399535 -0.7233639 -3.0807295 -1.0483592 -0.17772336 -6.9308424 3.1213033 -6.604779 -7.000347 -3.803899 -4.427826 -4.5154834 2.462846 1.8915571 3.5317817 -3.2152445 -5.9760704 -2.2430315 -4.0370145 -1.0191067 3.4646451 4.535918 3.756571 -0.42431983 5.085803 -1.9422994 4.4383173 -4.8002143 0.17099752 -0.7641977 -2.0771556 -4.4449196 2.9505916 1.933576 0.85591525 -3.3089898 1.3756111 8.094165 0.27851272 3.6594596 3.3287401 5.4825273 -0.8566581 2.0192363 -0.32807988 -3.2298408 -2.2547894 2.1879973 -4.341098 2.7675476 3.2229824 -1.0718665 1.5780603 4.0413465 -0.08563568 1.6273508 -0.1913566 2.068298 4.4108324 -5.6407638 0.28518665 -2.7814975 -0.58455664 -5.2084665 0.40710926 0.8292318 1.743073 -3.3825326 -5.7561483 -1.0902512 0.19051664 1.8209445 -3.4231122 3.6208954 4.583936 3.8759227 0.66404545 -0.9871177 -0.60580313 0.79025114 1.1457312 -1.8834665 3.8781772 4.44198 -1.2368716 -0.85634637 -0.3813577 4.6345367 1.0198737 -3.8073893 -4.0975885 -2.9322631 -3.9213834 -2.4853902 -0.11772284 1.728181 3.8276658 -3.0980048 -3.2045531 -3.9206262 0.72534823 5.1273966 0.83104366 -0.7960352 -0.28482658 3.4101534 2.25377 4.622478 -0.33622319 -7.556414 -0.64929205 1.0981934 -3.608192 6.321565 7.4519897 -0.76148796 2.970524 3.8645368 1.3844846 -4.988365 3.387449 5.4392166 -0.25235847 2.018229 -0.54694116 9.02378 0.51493645 -0.2796054 -1.3626971 -1.5781859 4.497854 7.5215726 -6.974469 1.1203768 5.742237 -0.9295586 1.3416673 1.9223905 1.2762053 -6.878311 -1.9420797 1.442756 2.367247 5.8714356 4.995382 5.6466875 -1.01176 -5.666228 2.287086 -2.7072604 -3.7374032 1.8826911 -4.194617 6.6437755 1.0386883 -4.9743695 2.7645583 1.7740167 5.819503 3.0090935 -1.8002785 -1.4655106 -0.56087935 7.485732 5.903638 1.8400959 -5.7919135 0.043302834 -0.41315138 -4.9370117 0.58502537 1.0563643 -0.8952185 -0.9321428 0.86658 3.494928 2.4002438 3.4049811 7.033422 1.5651813 -0.86790514 -2.7397742 1.5211216 3.1695073 1.2322265 -2.4210052 -1.8912933 -5.9527593 -0.8050698 3.6695156 4.5281386 2.2998767 0.10045254 0.86127317 1.3934674 4.2834516 4.0037003 1.9416233 -1.3151987 0.012213826 0.5727312 -0.108687416 0.3395663 -2.626325 0.13088267 6.2771173 -0.23065008 -1.192626 1.0018487 -2.0500922 3.2771208 -5.996113 -1.9445612 -0.9025035 1.5810214 -3.4515145 1.5947697 0.5000558 3.9462888 -2.4852848 -0.7792322 2.794026 -2.618473 4.7812185 -2.4419463 -2.3688185 -1.866941 2.5466459 0.062847935 0.060631186 -3.2856228 6.3876343 -0.9472401 -1.9649119 0.98683417 -0.20194548 0.9228642 4.4492893 1.7658856 0.08884438 2.151471 -0.81640285 0.12592517 2.249206 -4.0570483 -0.38805312 -0.2987872 2.5193372 -3.3520684 1.202645 -2.1610582 1.3325835 0.64065325 0.45410475 -0.1521189 3.713172 -3.8671703 0.63574886 2.5347264 2.0404563 -0.21463601 6.206521 3.9020817 0.16678728 -6.2464976 -0.4823267 1.1412817 0.66630644 -0.5891766 -1.8382242 -0.901853 4.8066497 -1.9059763 0.6225823 -0.46353856 2.261166 -0.16068773 6.563113 0.05135731 3.954858 -4.866454 0.5908004 -3.9779317 -3.1059518 1.6604642 4.091127 3.5821397	6-phosphonato-2-dehydro-3-deoxy-D-galactate(3-) is an organophosphate oxoanion that is a trianion obtained via deprotonation of the carboxy and phosphate OH groups of 6-phospho-2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 6-phospho-2-dehydro-3-deoxy-D-galactonic acid.
183145	0.115661815 0.45356673 -0.6021565 0.4061193 -2.3550951 1.0498691 1.6724662 0.4896315 -0.14697765 0.21865866 0.8916241 -0.001621373 0.97731435 -0.7688402 0.56658024 -1.1454654 -0.47142404 -0.90859765 -0.84590566 0.8392929 -1.4663264 -0.32527542 -0.69865763 -0.30747747 -1.5169699 0.005117677 -0.6322345 0.21484919 0.2214588 -1.7944198 -1.3965462 -0.32622412 0.70429504 0.80498874 0.72704875 -0.3050018 0.29573256 -0.5227837 1.6365122 0.21684626 -0.82477194 -0.39915624 0.6744354 -0.4159207 -0.45333663 0.46238732 1.3711274 -0.9555465 -1.2279177 -0.892182 1.2880111 -0.22642973 0.2758397 0.5898407 0.8998288 0.86213046 -0.3953632 -1.1452978 -0.07159482 0.3298334 -0.018506488 0.4445911 -0.37108445 0.28603247 -1.0322912 1.1710508 0.7930267 -0.011218036 0.27514625 -0.5348433 -0.3169203 0.8470154 -0.4572644 -0.49215633 -0.5598773 0.12738176 -0.85645556 0.5669264 -0.014740929 0.5814954 -0.64944226 -0.5614805 0.19565652 0.6703224 0.008279853 -0.4815477 -0.062733166 -0.577801 0.85439444 -0.33100587 -0.07719284 -0.7117612 0.033311293 -0.28418937 -0.30417207 0.23943591 1.4853138 -1.0265229 -0.58603907 -0.0044690548 0.6571723 -0.3807639 -0.19364983 -0.20622808 0.17929853 -0.4202716 0.5174486 -0.21604957 -0.48260605 0.6104067 -0.15150896 0.46612275 0.037979968 0.2574279 -0.6180003 1.2970939 -0.087854765 -0.82825136 0.6438819 0.19937307 -0.87392664 -0.42622852 -0.9711318 0.14993986 -0.81805944 -0.5608959 0.088915 0.9454218 0.4181831 -0.15738028 1.0067753 -1.0292368 -1.1607937 0.00076325005 0.28050008 -0.043024883 0.9609267 -0.8641399 0.6755834 -0.07925445 0.598112 1.4283062 -0.0013627931 0.7475141 1.3932663 -0.2506494 -1.2142475 1.2302823 0.75801134 -0.24981102 0.70840895 -0.27039993 -0.30508223 -0.03641133 -0.4230364 0.61190194 0.4212766 0.18653935 -0.8430313 -0.47450817 0.21628785 0.2231977 -0.43384516 1.2173243 -0.15420194 -2.3646863 1.4798436 0.86869276 -1.0756496 0.9777886 -0.21762887 -0.46566996 0.06169055 0.49272227 0.79507476 -0.304977 0.21841954 0.003654562 0.8932428 -0.24071632 0.02529018 0.20310451 -0.44154987 -0.11702273 -0.7479471 0.78533083 -1.3441318 0.988761 0.1392174 0.33157277 0.8861157 1.3671634 0.441158 -0.16683519 0.52551657 0.018963113 0.95814514 0.09680051 0.67293686 -0.010850966 0.06286502 -0.49303982 1.2506742 0.94974905 0.27147308 -0.11180125 -0.32044578 -0.6858209 -0.31035495 0.67396075 -0.069894694 0.6673069 0.7185446 0.03382636 1.7052414 -0.34861046 -0.7157553 1.1099097 0.4576032 1.9911447 1.582765 -1.4337496 0.20552327 0.24049123 -1.5021223 -0.14303063 -0.04226267 -0.9220596 -0.07932605 0.1756281 0.7843985 1.470397 0.62968886 0.54686505 0.325918 -0.23620194 -0.6642755 0.9671078 0.6950735 0.31456304 0.47212678 -2.0417337 -1.1226815 0.6085268 -0.836887 -0.38901788 1.0057827 0.101838395 -1.5586717 -0.7515349 0.17116508 -0.4826828 1.8926878 0.8118979 0.13387662 0.7910254 -0.22162145 -0.3077265 -0.071953066 -0.7517271 -0.18944529 0.66136 -0.91668755 0.35302076 -0.033862937 -0.7851397 -0.25196615 -0.66763824 1.3309755 -0.109321624 -0.93863523 0.6222854 0.36340758 0.54481363 0.693495 -1.2076378 0.89366376 0.60750836 0.13311656 -0.83998734 0.29509908 -0.75585645 -0.93974286 0.7206609 1.6424744 -1.0860387 -0.9874033 0.6780844 -0.09541791 0.80658114 0.8942771 -0.47311068 0.3087603 -0.5578463 1.27244 0.42162925 0.39390495 0.32891104 -0.37343907 -0.7085566	Dioxidophosphate(1-) is a monovalent inorganic anion obtained by deprotonation of hydroxyphosphanone. It is a monovalent inorganic anion and a phosphorus oxoanion. It is a conjugate base of a hydroxyphosphanone.
134814705	3.9835048 5.7027354 -0.8895755 -1.0140426 -6.0971236 -8.26717 -4.19892 -2.859165 5.071692 5.117111 4.54829 -4.228996 -2.2582247 8.177058 1.8400781 -0.6911163 12.876046 0.12045475 -10.200159 4.117281 -2.360575 -11.89422 -6.931206 1.5465772 -5.1523113 0.053852547 -1.3282838 8.686298 -0.3637442 -4.0755825 0.578895 -1.3813918 1.1057745 6.99537 8.75748 0.08046572 -1.5575463 5.4722457 -2.1848907 0.20012426 -5.150918 3.7249193 10.817335 -5.392034 -1.7118967 -3.4137785 -0.28030497 -0.16498286 -4.160945 2.0457237 8.1676855 -3.5112965 4.017718 2.3663146 1.4951463 10.547713 -3.3765028 5.1718264 -1.0808419 -1.6326827 9.040316 -6.45275 -5.0243506 11.297657 -4.300558 -2.9276729 4.874563 6.8692846 1.4724721 -0.99023354 -4.2908015 1.591354 -7.5001593 -1.5530396 4.082178 -4.0760684 -0.43016946 10.299227 3.7221127 7.7065063 -1.6419193 -3.6147244 -0.3275603 8.877072 2.1675315 -6.8686604 2.8161368 -2.0718231 8.792819 -3.4393098 4.249431 -1.5505327 -4.9828596 1.3905976 -4.5983067 4.063092 1.6840277 3.1148758 -6.5856256 -2.6869688 2.0807078 -7.8765283 -8.8342905 0.51370054 8.816057 4.463271 -2.282119 -7.31527 -3.9466348 7.187761 -6.086515 3.180957 4.057253 -0.74140877 9.486936 -3.5083616 -0.59394825 -2.7430336 6.608845 5.974654 2.0478282 0.7363847 -6.2871294 -2.6310277 9.348774 -10.104804 9.881539 3.4459667 -2.9894493 7.8769774 0.47445464 2.2960684 -8.044769 3.0994627 14.226181 4.913413 4.1415315 3.387076 8.24984 7.46896 -1.9765447 -2.1203713 0.6771511 3.2644668 4.1652365 -5.105197 -7.6426277 4.1146874 -2.8966527 -2.8831837 -1.2986597 -1.2631556 -7.7323546 2.4902875 2.3703935 1.0362504 6.6758695 2.8946638 4.373134 -3.7092712 -5.0769 1.5411855 -3.981273 -2.4644964 -6.1360264 -1.420138 14.487305 3.2937193 -9.011645 -6.000263 0.264396 6.9147153 3.2779624 -1.3498533 -2.3435485 -2.6601713 1.3617371 4.5792265 -2.0900402 4.9615307 -4.2054715 2.4948854 -10.012786 -1.4748436 3.7354808 -0.30805826 -7.3671136 4.1070323 3.6415646 0.51086867 7.798587 3.3316157 3.2942371 -3.5181198 2.6602528 0.66305673 10.67054 -0.4158442 1.1811227 3.204063 0.3450142 -0.8754282 2.69759 9.70793 3.3836057 2.6436884 6.96261 -2.045246 4.4382114 5.415191 1.0149314 0.5747301 -3.2962155 -7.5838747 4.3825145 1.3535267 -2.485834 -2.0181293 1.4371156 2.1633894 3.631236 -7.5340567 -3.2694902 0.29971522 -1.506443 -9.171667 -1.599932 0.6669971 2.432393 3.4439178 2.3022184 3.4141996 3.4615848 -1.9665112 -0.22391206 3.245471 2.853016 -0.123273596 -4.637638 -8.7258005 -3.6129096 -2.3679135 -8.973972 3.2459216 -4.4886227 -5.9988604 -0.8979698 3.0342472 -5.1765127 -7.1255383 4.5130177 1.9615873 -4.4254293 2.385291 1.3891058 7.436233 5.2210054 -3.428255 2.5807798 -0.1622918 -7.701073 -2.383326 -3.271489 2.2254407 -4.048296 -6.476287 3.143524 -1.4019333 3.1894195 -3.237368 2.8705885 -0.75704694 -2.9955888 10.286866 6.644279 1.4356475 -1.1279451 4.239899 -4.080294 -3.6495724 -10.397997 -3.7951694 -2.2614868 2.893093 1.2300249 -5.0084558 -9.591103 1.1457504 7.856669 2.9685955 5.1642013 -3.827528 14.274484 3.0569425 -3.712192 -11.861617 4.675569 -5.037591 4.1388817 7.161135	Gibberellin A3 norketone is a gibberellin norketone in which the =O of the keto function in gibberellin A3 is replaced by a =CH2 methylidene group. It derives from a gibberellin A3.
161709	-3.0987325 2.2656977 -2.8288918 -0.47627 2.1767406 -8.987674 -3.6304178 2.037499 -1.3874114 2.2899473 5.3545775 -5.249286 -1.8946029 4.037233 4.775402 -3.0958612 -0.9501705 -0.21816146 -7.740879 3.5310514 -6.338595 -1.8559424 0.77361953 -3.4854047 1.240478 -1.9568434 -0.60663015 3.0811183 -5.2508044 -1.826072 -3.2019842 0.072832406 0.45811588 5.2637014 -1.1143278 4.7424893 -0.26727483 3.2569633 -0.50598633 -1.3790951 -1.2271112 0.6916231 3.2392533 1.3780403 -4.3102565 -0.6528363 6.4736786 -3.025848 -2.9994159 5.8444204 2.6099157 3.6156173 4.32793 3.0122943 -2.0514288 3.4937243 -5.639612 0.16063695 -3.4628472 -1.9882774 2.4322398 0.2670148 -0.12245716 -1.0309181 -5.168762 1.7438906 0.7899381 1.2517079 0.13332888 2.3484607 3.0233934 -1.1828437 0.83769315 0.7410238 -1.8990898 -3.1616533 -4.8570013 5.930835 6.9364104 6.4549026 3.5724664 -3.6109905 -0.17523381 1.6757619 -1.2338089 -1.2939194 -2.992904 1.4331597 4.4139967 -0.65793127 0.23665182 -4.4948645 -3.482863 1.8544182 0.8904567 1.3853064 5.4962044 -2.9769228 -4.2791696 2.4782267 -5.917286 -0.14670506 -6.2033477 1.0345788 3.066869 0.054304227 -2.879772 -2.7960815 2.341692 1.3110102 -9.245289 -0.93455064 0.62092483 -4.040681 3.0810452 -0.42178747 3.4600773 2.5442967 -1.9862987 7.9793105 2.8080285 -0.32084802 -4.8172092 -6.009194 5.3312144 -0.85268694 4.809697 0.19825308 -0.05022542 2.3023517 2.9269328 -0.9886339 -2.0533104 2.8423831 2.4792154 0.70949435 2.9743063 -4.9453454 1.1931611 2.7233202 -3.5192807 -0.9421466 0.6496036 -0.12091833 8.876144 -0.9344709 -4.361623 3.278288 -2.2409732 -0.5112514 7.4250727 -6.433221 -0.9337597 -1.7995398 -1.6730756 0.43089914 2.7395542 -1.4736463 0.91160834 -1.4926157 0.7336376 -0.5929401 -5.3437862 2.5209546 2.9825804 -2.0128043 6.1919622 0.68918836 -4.029251 -3.318908 3.8277721 0.50032353 4.839138 -0.91192734 0.8580637 0.96723104 6.1114826 3.2680573 -2.834872 0.1949743 2.243548 4.3299065 -3.5785425 0.17872846 2.123819 2.8876207 -2.1618419 1.8998144 0.63228106 -0.30465743 5.692552 2.1346457 2.9585044 1.4542747 -2.491936 -3.1632984 4.476706 0.42703834 -1.6856679 -1.9502519 -1.6777581 -10.120083 4.333962 4.240758 2.0574949 3.412241 -0.27037218 -0.16965184 4.7468944 5.518884 -3.3089716 4.4597683 -0.41520634 2.6014738 3.5898545 1.2705582 -0.23405822 -0.36274004 -3.0983806 -3.1728678 -2.1101928 -4.733017 -5.727213 0.25763243 -1.7094051 -3.13671 3.5750775 1.7660933 3.6606743 -0.17992239 1.0300314 8.261566 0.828685 0.41286445 -1.5709846 0.38221925 0.897841 0.93330646 -2.8896923 -1.2524321 0.015549466 -2.9890308 -2.1598895 1.072277 -2.8703485 -0.9439472 5.778142 -3.0185935 -3.292205 0.07776849 -0.27497733 5.22487 3.105888 0.123177454 -5.1346464 -0.9272878 1.7994626 -2.0431974 0.02937153 -2.9808872 0.8661782 -2.732348 0.33016098 3.4847376 -3.1419685 -3.4607224 -0.22137055 2.639853 -0.6011071 4.7502985 1.629399 -1.9511932 -0.19587745 7.4027143 8.039091 -2.1324086 1.6632645 0.7227533 3.4477527 -2.1728952 -6.0821266 -4.3283978 -1.8861408 6.5392847 7.0432434 -5.0569587 5.4932213 -1.2514015 6.656836 0.8599753 5.2371755 -3.1270046 5.982099 -2.2183805 -0.3710763 -2.1606486 0.20874017 0.8936935 4.5707273 2.4371734	Benzene-1,4-disulfonic acid is a member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at position 1 and 4 respectively.
34458	-0.099620596 4.881318 -2.686843 -0.8296892 -1.50814 -7.338818 -9.517887 -1.2869723 -0.54071814 1.0989784 8.559947 -8.574889 -1.334815 16.157024 5.5517297 2.2099998 6.960569 2.2905004 -9.058434 8.478888 -2.6217093 -1.5785328 -4.409053 -5.7160788 -1.7894775 0.120560646 -3.706411 13.700922 -0.7604914 -0.10700157 5.233157 -3.1422732 5.433295 5.3746367 2.2311466 1.9674002 0.7572749 3.0278552 -1.5153104 -5.558453 -3.407144 3.4549158 1.8504529 -4.5136514 5.181023 -8.516379 7.7118096 -8.266999 2.3547807 3.1522224 5.0049396 -5.2369857 4.493604 2.8669596 -1.3948196 3.1439328 -5.7864094 -1.490839 -4.9150853 -1.9678996 -1.5935543 -2.275042 -6.771061 6.7904143 1.2269762 -4.4770555 0.8967897 1.5114824 -0.07992044 2.4195786 0.54682565 0.26692075 1.9492972 -0.73474705 1.4563972 -3.0352268 -8.190136 13.857367 10.304906 6.2386656 -0.74669605 -4.4398637 -0.022022009 3.3450277 2.4473102 -5.1634254 -0.6558771 -7.819352 15.450798 -6.203978 -1.7955246 -5.1320467 -1.9848928 -1.7925701 -1.6074251 4.698252 -1.6730976 0.883536 -2.6779368 -0.9675443 0.5589653 -11.150032 -8.433754 -4.042056 5.7800503 4.781527 -1.2712041 -7.9754243 1.4723399 4.483518 -2.959462 -2.0612147 -1.7496781 -0.6492708 11.725521 -5.7364793 -0.66284436 1.1852084 5.506681 5.134837 3.3386347 1.370225 -2.4873033 2.132982 10.365091 -11.425526 8.615096 7.30055 -4.544574 4.635991 2.1957312 1.8118826 -11.021899 2.5951793 11.506769 6.3829346 2.1897006 0.020485103 2.239115 7.6115613 -3.4814904 -1.0076967 0.11015183 4.324564 4.725285 -4.7692704 -3.0217524 1.0396835 -6.006036 2.5397744 3.644857 -2.6784358 -11.307293 1.4977591 -2.3630655 1.9865663 6.0565615 -1.4099718 1.9468396 -6.9402122 -6.9186187 -0.25521982 -4.4928203 -4.007039 4.1254067 -5.177863 8.967727 5.906788 -2.4910386 -4.562206 -1.1828399 1.785669 5.437423 -2.2393312 0.56968653 -0.72707474 0.480125 5.749918 -4.8004403 4.311845 3.3018384 1.1934514 -7.339163 -3.3616807 5.357485 -3.0115564 -3.7305152 2.3038173 0.15524143 4.2366953 4.3825617 -3.2182684 2.4077208 -0.46341085 -5.5179315 -0.10109365 4.259314 -3.7511945 0.599696 1.1169759 7.730779 -4.5592275 3.7355056 2.4170995 4.57938 2.2373917 -1.1864885 -1.7491403 2.0636506 3.9210718 -0.8084667 2.9408934 1.358295 -2.4212472 5.4410367 3.1726406 2.293 1.0575641 -4.721789 -0.6031577 8.953385 -9.64964 -5.6062202 -4.13637 -4.877019 -5.0042696 5.321525 -4.066238 0.6273403 -3.2958465 4.4395685 5.47417 4.4556885 -1.6864579 0.58479834 2.7423494 -3.2260935 3.2462578 -2.4011722 -2.4478786 -0.8310548 -10.182028 -7.315989 0.43724728 -1.5631962 -2.3561578 4.935987 2.0122252 -4.213227 -1.192734 2.06112 7.7128305 8.431999 0.88370866 -4.577111 -0.45827323 4.198524 -6.4522214 -0.15533064 -6.657002 -3.9419825 -4.4438376 -4.688456 3.799683 -10.790249 -2.1799603 -4.5256186 0.8864993 1.4116809 5.7855167 1.4100274 -5.3388357 0.4384446 10.290683 11.251305 -6.793515 3.0858443 3.6817808 -3.2023792 -3.706195 -14.768401 -5.476661 -9.646254 7.8961287 5.185283 -6.757398 1.9477141 -1.0344405 6.856699 -0.3118718 0.31906897 0.75763226 10.370386 -3.738808 2.9528353 -6.5724835 -0.27106583 -4.4223027 1.5015004 7.885741	Canadine is a berberine alkaloid that is 5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline substituted by methoxy groups at positions 9 and 10. It is a berberine alkaloid, an organic heteropentacyclic compound, an aromatic ether and an oxacycle.
53357350	1.9083161 3.5988429 -1.1997688 -4.8190365 -1.1928306 -3.9332561 -5.5607233 2.7073264 -1.5447177 6.3190484 4.157237 -6.424049 2.2083883 11.025704 4.5617695 -0.0003799349 7.186776 -0.91497844 -9.841046 4.020509 -4.2746005 -8.414257 -2.6194103 -8.154083 -2.0498517 1.6273462 1.9392769 10.511858 -1.8666668 -2.7607203 0.037798934 -1.1901977 0.6522666 4.531136 5.27286 1.8244842 -0.7815198 5.7858634 -1.2345148 -0.3449722 -2.826968 -0.9327476 4.215125 -4.0556574 0.2856933 -2.7818594 3.5921156 -2.5939653 1.830775 8.745539 6.7623653 -2.6648598 4.767061 2.8630319 2.8729734 1.2772511 -3.81448 -0.44812465 -1.2541056 -0.9377379 -0.5907203 -5.2172136 -2.4910321 8.260562 1.217953 -0.3858297 -0.09478654 2.2775402 1.016232 0.25587693 2.3067498 0.90418744 -4.8620834 0.20117754 -1.172465 -4.7620955 -6.4446106 8.701823 6.391878 4.123847 -3.0333958 -2.0969927 1.529622 3.447682 1.9557606 -2.3632371 2.7907014 -3.1656487 11.306936 -4.393313 0.36275756 1.1034114 0.78947717 1.0658449 -0.059300914 1.0889152 2.572653 1.1790489 -2.1106596 -0.18276757 4.665217 -6.315694 -8.490617 -0.88121974 3.5466022 2.3844588 -1.9067333 -3.2393572 1.0682268 2.343228 -4.7259116 0.7231765 -2.5189242 -0.544517 5.084863 -6.3045454 1.423973 0.05752325 5.484791 7.0271583 5.792231 1.4209957 -4.6736393 -3.1667418 5.970867 -10.614593 6.7229037 4.6715755 -3.3030632 4.027209 5.297246 0.87738377 -10.094249 2.5829694 10.834131 4.542635 1.0105184 0.2667857 9.659582 7.489171 -6.2905836 -0.8308172 -2.5769594 3.9499402 8.919136 -10.28685 -2.6316876 3.55862 -9.116602 3.3890848 2.9887733 -1.6535721 -12.108098 3.3086226 -0.8931046 0.5090479 7.150967 6.299929 4.0354657 -5.446315 -6.788845 2.385175 -2.5329769 -5.50834 2.652452 -1.3219153 8.032483 5.160202 -4.7688775 -1.1666118 0.26526666 5.1663346 3.8669093 0.9399423 -0.5562736 -2.1110168 6.1823473 5.7228093 -3.3623922 0.7872517 3.4001029 1.1867439 -7.005738 -2.3493786 5.305362 -2.9649415 -6.4218354 1.4058244 1.6730648 3.805661 4.734964 5.154835 0.071432695 -0.38991576 -3.2135024 0.4252218 2.774845 -0.22947209 1.9196658 1.874096 0.5105256 -5.6411657 2.9086387 4.0582123 -2.2995486 -2.3040142 0.44903532 -1.9836335 3.6201959 4.420904 -1.0396198 4.7188215 -0.085396856 -3.655675 1.0465978 1.3670263 -2.9584422 0.36199862 2.468972 -4.427264 0.38275263 -2.508223 -4.4602222 3.097182 -9.045814 -2.4329095 0.27541476 -0.72801894 -1.2903477 -1.7481215 3.058974 5.087253 3.2721317 -4.826592 -0.30359444 1.8956734 2.5999253 0.17492215 -0.85603184 -3.7631345 -0.8108778 -2.927059 -1.8329928 -0.45418486 0.8919213 -1.1210536 1.4035518 -0.35292402 -2.1036751 -0.6177657 1.7588226 5.07936 -0.3677623 2.3521063 0.75310206 0.6985017 4.5132065 -7.658866 -0.29917914 -2.682504 -2.10352 -3.2129004 -5.5862794 -1.7535516 -6.3308268 0.9355917 1.4842501 -1.4188896 2.5214717 2.6522868 -1.5819699 -2.481256 -0.6657531 6.78538 4.9185505 -2.6531887 1.2310432 2.7952914 3.7588587 -2.1762142 -9.101889 -3.9996736 -3.5091708 2.619159 5.34055 -5.946138 -0.7083495 -1.5561472 6.364113 3.467444 1.1296452 -0.23655921 8.970097 0.8363843 -0.32342017 -8.972082 5.016662 -2.5182908 1.23125 5.4292765	6alpha-hydroxycannabidiol is a hydroxy-cannabidiol that is cannabidiol in which the 6-pro-S hydrogen of the cyclohexene ring has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced by CYP2C19 and CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, a member of resorcinols, an olefinic compound and a secondary alcohol.
70678802	-1.0584291 4.2804923 -2.65915 0.2610433 -0.97340953 -8.007341 -5.6411066 0.33902228 1.1667756 2.4428422 2.0722234 -2.6539207 -0.70173115 8.679288 3.4727676 0.8806851 6.1921697 0.90923727 -8.165391 6.0050116 -3.2293463 -3.1992817 -3.189543 -3.8180723 -2.258381 -1.5057269 -0.3685321 8.914441 -1.8429103 -3.1526668 0.16929002 -1.9495212 1.944678 3.2130084 5.4834933 -0.28565097 1.3971019 4.340955 -2.1847785 -0.8611981 -1.5811394 4.1802883 2.305185 -2.6539752 -0.18048084 -4.9913106 4.079647 -1.6453943 1.9516085 4.803375 4.656881 -3.565131 4.020083 0.11256637 0.7946893 -0.8542493 -3.7818725 -1.4842697 -4.700937 -0.7772341 -1.0761988 0.11972964 -2.0691717 5.3349214 -3.4274924 0.7185322 -1.5133252 2.1235998 0.30661523 -0.18188176 -1.4361397 4.6134434 -3.6462445 -0.12039766 0.40759677 -2.5686498 -8.533822 6.546699 5.045626 7.392506 -1.7816957 -0.34763098 -0.21548797 5.036749 -0.890667 -3.8428636 3.7147737 -4.4460216 7.843777 -4.554226 -1.5675865 -1.4476062 -1.5609155 1.953013 -2.5337799 1.9174916 -0.86371887 0.8846246 -3.4866848 -2.7220337 0.38864607 -5.448569 -7.1409855 -0.8730581 5.930695 1.6111875 0.03756194 -6.8329597 -2.8196628 4.4018984 -0.6697077 -2.830962 -1.307186 -2.2276099 9.75904 -7.4597807 3.531197 4.2201114 5.0605655 5.543958 0.7894098 0.9428835 -2.775311 0.37947908 7.0424647 -8.772647 8.892446 4.631155 -2.2076712 5.660509 5.1483607 0.7599822 -9.477394 5.344956 10.390766 3.3241239 0.76595217 -2.3857567 3.73108 9.495407 -3.8693922 -0.879697 -0.45795742 3.4888897 7.8139615 -3.7903152 -2.387762 3.8160002 -6.5705214 3.0965078 3.9985113 -0.74405843 -11.016234 1.3571889 -0.25047675 -1.6223103 6.110214 1.2932615 5.07344 -6.6740184 -7.0990243 2.3411772 -4.408778 -3.4155593 -0.19260684 -5.0249114 9.522834 5.692659 -5.640077 -2.4630358 -0.97405005 3.6920109 4.431506 1.3478093 -0.037246346 -2.8408012 0.5008077 6.350845 -3.4204714 0.040497825 4.94314 -0.08404697 -5.233136 -1.9091957 4.014289 -5.065358 -5.2727966 2.3270173 -0.92075574 1.8468808 7.647232 0.93746126 0.8254999 -0.5085082 -1.8812995 1.2324741 4.1840587 -1.2213206 0.060523845 2.7979403 4.4830894 -6.990681 3.3667204 2.7557294 2.4620838 2.6292949 1.8597004 -0.5143144 3.3526685 4.510484 -0.026510194 2.6596382 -0.044297047 -1.5451218 3.0431015 4.454036 0.002441451 -0.17006701 -3.036274 -2.2209074 2.3865955 -5.693257 -2.5834017 -2.2884285 -5.694343 -2.6129732 -0.9085318 -1.9550188 1.5912372 0.056293488 3.065487 3.9795983 2.582662 -0.50815356 -0.63984025 1.7104193 0.99712336 0.709259 -2.9107587 -1.7593997 -0.5999984 -5.4754004 -4.0013433 -0.3254454 -0.46318084 -2.5850394 1.7457619 1.6482813 -2.3387933 -1.6795137 3.0000706 5.179221 0.4137943 1.1990229 -2.9636042 1.5769255 3.4431875 -7.6985765 1.2992651 -1.1242632 -2.5950205 -1.2280146 -5.4851885 -1.958331 -8.295555 -0.749666 -0.83604 1.1016479 3.3639803 2.2620997 1.4177239 -4.5565205 -0.5490708 8.961536 7.6463914 -4.0961328 1.60162 0.39925274 -2.5001545 -3.672403 -8.770322 -4.453111 -5.002131 4.5293565 1.4544386 -6.851896 0.29290968 -0.9038799 5.818926 0.5882214 2.0248756 -1.2363627 9.826677 -2.512355 -0.12644146 -6.922848 0.28540987 -1.9991764 2.3609035 4.2531295	Fumigaclavine A is an ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position. It has a role as a metabolite. It is an acetate ester and an ergot alkaloid. It is a conjugate base of a fumigaclavine A(1+). It derives from a hydride of an ergoline.
70679142	3.0105476 11.520934 4.8049917 -14.797619 2.6009486 -19.510374 -4.3296566 9.044014 -5.3035913 6.93818 9.859146 -18.407875 -2.5994394 -1.1959345 -0.7950734 -7.3096166 -1.7840998 4.6496725 -27.747042 4.3934183 -14.388509 -13.6889305 -5.344196 -25.433577 -10.6817665 14.624193 4.008728 17.741278 -9.84172 -11.422959 4.2572455 -9.50679 -1.83321 14.585476 21.105118 11.91924 -10.855313 26.001364 -5.6749825 13.287963 -8.037803 -15.85514 -2.8511748 -2.8025653 -19.596352 -0.6448414 -4.534533 9.102536 -1.8212208 21.79919 15.656535 6.649075 13.959664 9.264324 15.195884 -11.906251 2.903422 3.6285136 0.24085921 -7.7968783 -2.907228 -23.79501 5.316728 24.325457 7.1545854 1.2585961 2.7095826 -0.044885933 3.1763794 -8.404915 0.18080473 1.1731138 -12.826799 11.400508 -4.775385 -0.7314393 -9.899348 14.788999 2.1465042 5.7702465 -17.031965 -5.069333 -0.5136693 14.36222 6.6667957 -3.8336203 10.536822 6.5753326 26.210182 -11.730545 3.518897 8.437919 8.876674 -2.4359727 1.2177875 -1.5720443 3.8000934 2.820951 6.1663423 13.520145 14.0126915 8.361845 -14.289088 -2.8988194 -8.694488 9.450303 -0.45865202 7.0255537 6.675696 17.22886 -12.923579 8.73058 -13.261523 -4.131572 8.879492 -6.9271345 -6.6763587 10.603374 15.461915 21.597782 24.80891 9.548227 -17.292313 -0.6732224 9.573906 -34.765785 19.842718 24.748646 -5.310996 13.02193 22.02478 -9.862222 -12.36112 13.074312 21.069433 -4.946097 8.713841 2.9246562 30.448195 2.5865216 -15.847216 1.4423102 4.057547 11.659165 28.919346 -31.165691 -12.284584 24.476366 -20.608982 1.8939041 9.02852 -0.36734456 -16.641253 8.975874 -8.684519 7.53532 16.15489 22.401524 32.676285 -3.376415 -23.482658 5.551376 -11.930692 -15.309458 15.91072 2.112031 23.295048 17.528969 -10.77855 11.860115 7.4435325 22.91399 -0.0016152067 -0.99507 -6.756147 -2.329651 30.303778 16.503794 -25.646227 -27.503948 -1.7393142 3.573238 -13.682958 3.6875103 14.294841 7.383119 -1.8997613 -2.7430649 12.150289 17.61493 8.3388605 25.181583 -4.6958346 -1.2716098 0.3873426 6.2029243 2.689122 12.780454 10.5036335 2.834052 -9.431506 -1.2699114 8.444325 11.24571 6.1922975 -14.516972 0.2889399 0.16886719 2.3880482 3.6099157 -3.831717 -3.5666215 4.5278587 -17.487562 -3.3456793 3.397737 -12.866587 -1.923933 17.144875 -10.228947 -7.0948424 9.353194 -7.861488 11.473376 -33.51938 -0.118492365 -14.299248 2.1656582 -10.836336 17.891039 0.6628782 4.865155 -8.904381 -6.9992385 2.7991693 -1.7899903 23.240568 0.5014723 -14.134852 -1.9816267 -4.405023 -6.2307496 6.4467096 -6.3240156 12.516862 9.001551 1.912436 -8.570976 -9.001768 13.359027 12.429088 0.96258587 -3.9947407 9.25805 5.1267524 -3.0082834 11.4929495 -18.137283 -14.618726 -3.4824483 0.87976676 -12.087472 -0.9332931 -7.183972 10.655512 -0.8610722 7.2753353 -7.764597 18.023746 -7.629337 -8.009464 -7.5827246 -0.9116969 4.025611 10.4705715 26.12403 -6.1381097 -7.863939 15.67986 -4.9552884 -9.695139 -1.6356083 -5.062532 -1.1022689 22.282553 4.405132 -2.2499444 -1.9407932 17.352911 12.448813 16.267273 2.8299077 19.280993 -4.301772 6.119631 -19.258278 7.206541 -1.9452016 10.813192 9.636444	N-(2-hydroxytricosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
91691738	4.057645 2.0183096 -0.75967485 -1.2127638 -4.2467093 -0.8556787 -2.566299 0.07154679 -0.37688634 4.6292343 3.4138143 -0.33021423 1.3186759 5.463353 -0.05350834 -0.07774241 7.9791555 -0.951049 -3.8429806 2.4241405 -2.9553192 -2.1335323 -3.0021634 -2.282423 -4.3812623 -2.5410988 1.0146391 9.02602 -0.69988066 -0.88384587 0.80023223 0.7390789 0.03137227 4.248763 4.6282787 0.33496702 2.2196312 1.4312903 -0.83787817 0.45658857 -1.9914433 1.9477777 4.356825 -2.1432972 -0.46344092 -2.7334712 3.0600724 -1.8569759 -1.107926 2.17144 3.9274127 -1.021403 2.223761 0.50321877 1.7321 4.409472 0.44728735 1.0887127 -0.7495926 -0.555632 2.7378058 -2.9572806 -0.23844191 4.8754272 -0.36728835 0.62692463 2.1644154 0.043970525 2.9241936 -0.1754395 -1.0163996 2.9770064 -2.6711423 0.4158854 2.065203 -1.1667706 -3.0220866 3.9069393 3.6748188 1.8297379 -3.1193993 -0.38857564 0.51740706 4.4373784 2.465196 -3.8684793 2.428882 -1.713694 7.1274557 -2.4851897 0.12757647 -0.93862873 -1.214318 2.9255505 -2.0337367 2.4197652 0.86479855 0.6892315 0.16426976 -0.1703067 2.3464966 -3.3608348 -2.0206685 -0.4554578 0.8269421 0.95177686 -4.418398 -1.8506291 -0.5551391 5.2571526 -2.7972765 -1.47842 -0.9223816 -0.7856016 0.97249764 -1.879547 -0.6968301 -0.3097478 3.0145981 2.6521401 -0.8678997 0.9852363 0.5661136 -1.7888544 1.6129313 -5.0880113 4.12101 2.207277 -0.23756447 6.1266737 2.0202625 -0.42749935 -7.0672255 2.1030936 3.2728229 1.0150425 1.3954556 3.7141612 4.8898187 3.3405802 -4.0664854 -2.1102672 -0.11381748 3.7921088 1.5563775 -5.0521684 -2.6015317 3.6988742 -3.5370743 0.71883667 -2.7007267 -1.641552 -4.741587 3.2676609 2.174102 -1.3645583 0.55040455 3.1094055 3.2534277 -2.0175147 -2.9531803 1.2479709 -3.8103614 -3.8305278 -5.36645 -0.66786754 3.9688342 3.3689811 -2.3042135 -1.2314662 -0.30560106 3.0167317 0.3140425 0.93390983 -0.6819308 -2.8427455 1.5929329 4.9112377 -1.0036995 1.7326717 2.6878946 0.7000156 -1.3726273 1.00658 1.8588411 -1.4504673 -2.9159808 1.2277353 0.13148306 1.1446519 3.6102662 2.4217653 3.1355 -2.9565666 1.2591182 1.6828187 3.1500676 -1.3699149 1.1474824 2.756532 0.6826464 -1.0573711 2.6788778 3.1405265 -0.5962647 1.6904273 0.7447946 -0.69596 1.3595691 2.5774486 1.6243597 0.11473848 -1.3442214 -1.2410793 1.7421211 2.284452 -0.66980827 -1.919811 1.2809579 2.646379 3.2150478 -0.758646 -1.8319908 0.29517215 -2.7947066 -1.6791309 -0.3551936 0.81362426 -0.4123124 1.6256423 0.65156025 0.25807714 2.7324176 -1.4693991 1.2975153 2.396037 1.3930156 0.3540097 -0.076212674 -3.7057788 -0.68509454 -0.009377271 -0.5202009 -0.9831028 -2.4149039 0.2023367 1.3171828 1.7283118 -1.8745893 -1.2484406 0.72400546 3.8296568 1.9464924 1.0648723 -1.4810761 2.6090379 1.9650677 -2.2148044 0.8261695 0.5708863 -2.8355727 1.973866 -2.633191 -3.0031855 -5.076514 -1.8891604 -0.34523398 -0.34845123 2.7458026 0.8620786 -1.5104451 -1.4156734 -0.6245814 4.1329603 2.2636986 -4.491061 -2.0987806 0.38922647 -1.8407518 -2.783152 -7.7093253 -1.5604393 -4.002591 0.5663626 0.22456415 -4.064295 -4.2867084 -2.1422882 3.987683 2.3737135 2.4935117 -0.09321856 6.3796864 -0.93343675 -1.1136401 -6.911604 0.53458726 0.8764241 -0.8225959 3.0984445	Delta-terpineol acetate is a p-menthane monoterpenoid that is delta-terpineol in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid, an acetate ester, an alicyclic compound and an olefinic compound.
97867	-0.64180946 2.0815625 0.66737825 -1.0622913 -1.8331136 -2.8457823 -2.0849442 1.1479423 -2.761007 3.8705845 2.4149334 -0.8179052 0.7066218 2.7243745 1.9917256 -1.1725259 3.9415514 0.059985485 -4.923312 1.90141 -3.0069256 -0.78986305 0.18501827 -4.446133 -1.6566432 -0.8603215 0.10022199 4.617338 -1.1404262 -2.003662 -1.2572029 -0.47899315 1.9315778 2.2600572 0.7192976 2.267859 3.2065144 1.090085 -0.45393908 1.0833625 -1.9251493 0.33374783 2.4306195 -1.766692 -2.3213189 -0.7998854 4.335141 -1.2147243 -1.10945 1.8935523 3.093482 0.50673693 2.7279348 -0.25996196 -0.91664386 1.7561985 -0.9816401 -1.6076435 -2.126549 -0.7990174 1.1805612 -1.3833193 1.288085 2.4848359 0.14312391 0.6034341 -0.47896934 -0.33135924 -0.46016282 0.59794384 -1.0955228 3.3592222 -1.9745395 1.8812046 -0.18456554 0.0917466 -1.0790341 2.5763836 1.3698807 1.4017822 1.1649497 -0.28018984 1.6519077 0.47035837 -0.84243023 -1.4315293 2.626916 -0.838411 4.0925717 0.16289273 -0.12634428 -4.158947 0.45711452 0.90367436 1.0358491 1.1096435 0.1374221 1.3676305 -2.7789898 0.78815764 -0.6990758 0.26963884 -0.66512614 -0.9386915 1.1006683 0.64319855 -0.7376986 1.1696261 2.378117 2.1696494 -1.9081475 -2.6905792 -2.8388708 -2.992566 1.5147811 -1.4502519 0.9981349 0.65583026 -0.3592364 2.55093 -0.3380614 -0.15216015 -2.6376123 -0.88489074 1.7579845 -3.4652436 1.4741739 2.9002373 0.6208571 2.230684 2.31689 -0.9670963 -3.7868505 1.0218587 2.1562443 1.6222769 -1.0975091 -1.5665704 1.1827914 0.962176 -3.6528 0.88659465 1.88724 2.7961767 6.536844 -4.879682 -1.9838332 1.9217397 -3.4394245 2.1628237 4.406238 -4.395006 -5.3545346 2.5483441 -1.7213346 0.9526943 0.52770174 0.7438367 2.144343 -3.1015866 0.47804803 0.0465755 -2.923229 -1.5102346 0.535669 0.3921714 6.501655 2.7949445 -1.5453212 -1.5208853 0.70504606 0.48083532 2.603008 -0.072995424 2.655924 -3.0247967 3.4191105 1.1850104 -4.2957892 -0.25421882 4.326365 -1.2886744 -2.2277672 0.20702228 1.619764 0.32768494 -2.728406 1.5709376 -1.4098148 -0.076872 3.476413 -0.39470586 -0.036203153 -1.4320408 -0.3027166 1.2648348 1.7860501 -0.9311255 -0.037562035 0.52740085 0.52712345 -4.3603 1.8973227 1.5949194 -0.5618057 0.09868194 -0.22375071 -1.6031849 2.7335742 1.6469959 1.2019353 4.0586295 0.15057564 0.82374585 2.2200851 1.217334 -2.7565858 2.5087 1.4651533 -0.6043209 2.2733734 -4.169942 -2.0702255 -0.9523347 -4.7564344 -0.9840729 1.7638108 0.75143856 1.4246758 -0.79973733 1.2689078 4.76773 1.4207953 0.32835102 -1.3924717 -0.30279696 -0.92239547 0.5644639 -0.25081065 -1.3976946 0.13865763 -1.4545077 -0.77206194 -0.37951776 -0.21048333 0.2715866 0.8773415 -0.8536545 -3.410832 1.7257746 1.178855 5.0368147 3.0548296 0.5036156 -2.0886414 -0.43301523 1.0841136 -2.892103 -0.5139903 -1.307019 -1.9620007 0.65746605 -2.8393023 0.3405125 -1.7928602 -2.0289562 0.29907542 -0.009197116 1.4569371 1.7881536 0.71124864 -0.73591113 0.42642486 3.121823 5.399366 -1.4827763 -0.25355592 2.8511858 -0.3336653 -0.40163714 -3.6559515 -3.3177228 -4.436645 1.9409473 2.4274616 -1.7037591 0.8600241 -1.0714738 2.9082034 1.5053889 1.9759057 0.830077 4.5934525 -1.9690938 0.6794889 -3.2139127 0.52589196 2.3598502 1.8383392 1.1361736	2-phenyl-1,2-propanediol is a glycol that is cumene carrying two hydroxy substituents at positions 1 and 2 It is a glycol and a member of benzenes. It derives from a hydride of a cumene.
488360	1.0287592 8.709944 -7.3983655 -1.5563107 2.0741434 -8.900475 -13.875746 4.6224437 -0.13563979 2.4044876 5.120541 -10.369722 -4.943032 14.131201 -0.5137331 -1.1715009 8.397423 0.45688063 -13.512804 9.350328 -9.608135 -3.5885868 -3.8931615 -9.008761 -1.9241453 -1.8334111 0.7302419 6.9622817 -0.20416522 -3.0103278 0.84873104 1.9134865 4.714684 8.56151 1.9105756 2.7039611 7.273978 4.4390125 -1.931936 -3.735536 -4.381066 3.1819727 3.8977 -4.7010016 -3.830759 -2.008807 6.301801 -5.9761577 1.2395331 1.8102164 6.605562 1.2210464 3.1444025 3.9964848 -5.8650064 0.8259025 -2.4695127 -7.0434937 -5.639084 -4.0590634 2.8790708 -0.10723426 -0.5145188 2.7656803 -3.7026103 0.7501614 1.0497195 3.4889185 -0.5938995 5.5792484 0.3845265 1.8556428 -1.6949438 -2.4621859 -3.4576705 -4.176063 -0.6584916 10.607758 14.735412 8.047854 1.8946837 -8.177425 0.3932535 3.967889 1.3143867 -5.8691487 0.9759767 1.5123345 13.579035 -7.1454825 -5.8178153 -9.406042 -1.1244518 -0.68516636 -2.450314 3.727534 0.116110414 -3.9444256 -8.29984 4.335885 -0.34978235 -7.541539 -7.6162653 -1.5381268 5.4923854 3.1490636 1.3483874 -0.38477695 -2.857491 5.1143713 -3.9561667 -0.22457573 -0.70616055 -2.7730732 10.324621 -9.751888 1.4381467 4.5523796 4.426498 9.1415825 6.0923834 -5.5395536 -10.853082 -1.1934665 6.6008263 -4.859839 13.089185 7.4482965 -1.7382768 3.9003553 8.868402 0.03952828 -15.614807 5.897123 16.766476 5.078482 2.0833917 -4.0399885 4.1031804 8.990036 -2.0985026 -1.0565441 1.5470982 6.9272804 10.498641 -7.6919155 -7.498929 8.137925 -7.7116785 2.5837152 8.039947 -4.9288774 -9.681433 2.5158134 -4.0876007 -1.4207356 10.964584 3.6190217 1.7634937 -7.8893275 -2.5976849 -4.7619004 -9.173655 -2.4760625 2.4330437 -10.7438345 15.7760725 0.8657545 -3.550835 -3.039136 -1.8001114 -5.4306912 14.607619 -4.1090307 7.346195 -3.5664043 4.3246527 0.679005 -3.035928 4.5326495 9.655647 0.07051298 -4.268349 -4.0718007 9.683686 -1.8760637 -6.816078 2.8347988 1.8069643 2.0006084 13.657677 -3.0676148 -0.7636274 -3.4252744 -6.493051 -2.1505384 1.0823731 -3.5113237 -2.0502594 1.8839719 5.1781096 -6.2622294 -0.0770475 1.8551029 -0.50106525 5.695163 0.8659136 -4.8447747 8.00835 5.2662673 -1.5658082 9.40998 3.3802614 7.202715 11.088805 3.3501697 -1.8520977 0.80848604 -8.447536 -3.6534011 5.2435308 -12.708245 -10.097644 -4.6074033 -9.140019 -3.3689537 3.8768601 -5.0047097 3.9916728 -3.5387588 1.029838 11.730625 2.9091954 -3.1480744 -2.1882448 3.6503937 -1.0919405 5.3066096 3.4315252 -0.89254117 1.6520342 -10.747992 -9.46818 6.461017 -1.5954735 -3.8747492 7.2171226 5.362476 -8.002238 -0.27547014 7.690142 7.8713617 9.176824 0.30591816 -9.333789 1.3617576 5.6372213 -10.346531 5.197424 -9.201284 -4.3945265 -2.8358746 -6.3265433 6.589944 -11.135412 -3.5240307 -1.5099671 -0.6418869 0.5783597 4.0189233 5.6783977 0.2641797 1.9698111 9.215749 16.095516 -5.87757 2.0507772 0.71428394 -4.4449043 -3.053069 -9.100767 -5.0396004 -4.1292505 6.140352 2.317806 -5.8065577 0.32668304 -2.8779798 1.839395 -1.3816767 2.200336 -2.5891807 13.22195 -5.206992 2.2240953 -11.175784 3.0057373 2.9024076 0.94965994 6.5290723	(S)-tosufloxacin is a 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid that is the (S)-enantiomer of tosufloxacin. It is a conjugate base of a (S)-tosufloxacin(1+). It is an enantiomer of a (R)-tosufloxacin.
70679043	-8.149287 16.925291 10.187813 -2.285378 1.6044974 -49.62611 6.1971397 -0.8878661 29.713549 11.874722 -0.23561946 -12.368496 -23.433413 13.937082 12.902936 -8.049959 13.23925 -22.971914 -58.42971 28.427326 -14.47424 -37.886116 -28.854853 -13.030561 -21.381315 4.8976426 7.841719 15.762168 3.5299556 -15.477922 6.528973 -5.5840187 7.620244 22.246044 41.3636 0.8265525 -13.527826 26.120314 6.945597 0.7133322 -26.672264 11.001636 -4.710339 2.825965 -8.002686 0.010315258 -2.5408168 19.049047 -3.1829169 53.033337 18.5934 -8.17049 25.99339 5.496476 38.74777 -0.47397536 -9.583048 25.334518 -9.66258 -6.7043347 11.787807 -18.218752 3.5369139 13.483818 -16.408962 0.56749904 12.313633 9.620561 -1.575047 -18.241774 2.0747063 11.816929 -27.264622 10.333206 -0.9322971 -17.097685 -43.855442 27.399525 -1.4887445 5.8846593 -24.674603 -18.40735 -14.629795 7.724292 15.049676 -6.523662 22.716204 7.2944903 21.127022 -7.991866 -3.299454 0.40588593 -0.96596014 10.5493555 -5.3614826 -12.462158 22.057238 7.1722097 -0.3424676 -9.191832 24.986296 -1.8260735 -35.17887 -1.805527 21.772589 9.777536 -4.446481 3.1498098 4.5492487 14.019638 -19.125572 15.661154 8.821245 -4.783654 36.607624 -24.28679 -10.831946 14.156237 25.458412 21.262411 23.22514 9.024055 -28.536446 -9.107281 18.225801 -48.785664 41.790325 20.80358 -30.466932 20.91462 0.5941446 11.912423 -32.81014 43.519073 52.6593 10.92728 12.117442 -9.023354 41.457676 34.658733 -21.010374 -0.9953905 9.368572 12.5252695 56.067787 -21.296556 -19.09254 41.9226 -32.182266 5.3314447 21.23694 10.840214 -24.721989 10.752609 1.0514326 13.568439 46.66242 26.25279 50.980545 -10.637281 -47.569817 1.5586449 -23.490435 -1.8561151 15.391734 -7.186207 69.78789 19.952816 -29.356169 0.20508492 19.813131 28.200945 21.734015 -5.697327 -8.551853 0.28678805 34.977757 33.895496 -8.552805 -6.5370207 -26.394377 6.016215 -24.429607 1.4132893 2.7797074 -8.794992 6.7665753 -20.086456 9.6668825 -1.7481596 17.230745 13.219872 6.5685735 16.927792 1.747447 18.54979 5.056915 2.6568902 5.746672 6.541161 1.5689993 -4.7072296 13.709818 34.51263 12.975525 -2.8156734 -4.7993155 1.828046 -1.249227 20.26219 4.787976 -6.9841013 -18.452787 -10.015442 -12.670029 21.599663 -6.607784 -0.13082671 12.787498 -14.428951 -5.5691 -0.35183987 -3.085332 24.650425 -11.059765 -23.447765 -24.207722 9.442992 10.269206 14.186168 -0.8056539 6.469084 5.6575146 3.0085251 -5.3177423 4.272643 26.30985 -2.6408153 -35.76298 -15.6130705 -6.894244 -2.0102732 -0.22193095 -7.806997 20.594074 5.962321 4.3765683 -17.725405 -7.5294795 -4.497076 9.180827 8.542707 -15.906967 13.776284 15.449523 20.172884 0.5957221 -36.78002 -15.777647 8.960239 -16.862234 -17.754736 6.46307 -4.116168 5.2527523 -10.652248 17.42397 15.761674 26.797377 -6.78114 3.027449 1.422203 4.099277 3.4206078 38.602196 34.953056 -4.8364763 -17.205236 19.07165 17.09662 -0.024246514 -6.071647 6.6180515 1.2090108 25.487925 -23.208523 -14.302616 -8.863164 30.911098 8.331196 15.016135 -15.704398 43.824806 -4.3448944 11.547422 -39.127373 -6.9308953 -8.9274845 21.990387 10.096213	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has a role as an epitope.
56927737	2.9057598 7.163804 -2.0477982 -4.8134975 -2.711872 -9.13536 -6.6747513 4.1620765 -1.3201602 4.1572104 2.9070375 -4.771715 0.035935566 3.4659765 -0.5626285 -1.7820632 6.537051 2.0468495 -9.41299 6.280512 -4.654321 -2.304921 -2.9579103 -8.574614 -3.8559692 -0.7406335 0.51290876 11.032751 -3.5670004 -5.8098764 -1.1189957 -1.5144004 1.4050201 6.1486173 5.299774 1.8499951 0.9864062 7.402318 -1.5701135 3.221805 -5.8410187 4.3151565 4.0682173 -1.7502135 -6.219752 -3.5145638 2.7408361 -0.47109398 -1.2778772 4.8700676 8.4518795 -2.1132169 3.6969395 2.4590776 1.794671 -2.5696514 -1.7312435 -2.6392848 -4.254255 -0.4880951 1.6971203 -4.880633 -0.8907274 9.813408 -2.325287 2.1146414 -0.2975477 0.5183528 3.4768949 0.8332292 -1.3520447 5.482807 -5.70096 2.765933 -1.3933713 -3.5267298 -8.315282 8.159055 3.7814114 7.0177226 -4.2446823 -5.039103 0.2550319 5.422046 -0.27155823 -6.082515 2.6560848 -0.24588034 12.284632 -5.4459887 -0.42957753 -1.3650616 0.86265653 4.55621 -2.052739 1.1170027 0.6171092 -3.5192237 -2.3987236 -1.2165618 0.9803634 -3.2019482 -7.7446723 -2.9511073 0.9698555 2.9372284 -2.01454 -7.461757 -2.9925406 7.9640923 -2.0099528 -1.0038307 -2.7713609 -0.66582507 7.0553856 -5.460457 2.360935 5.0868073 4.3661785 5.769832 2.4806879 -0.32866475 -6.4896 -2.140903 6.534743 -11.772538 10.839617 6.815568 -0.8062388 4.914097 8.531155 -0.43489408 -10.123743 6.8866153 9.572329 2.6635504 1.7602227 0.0028349012 6.750568 6.4143596 -3.4824824 0.6957324 -1.1272583 4.0924163 11.51825 -8.9674 -4.8945518 9.058634 -6.6195636 3.9558818 6.604309 -2.0018568 -9.395556 1.5778062 -1.083125 1.4099207 7.6210318 5.9769273 9.468158 -5.7141914 -12.508361 -1.1382866 -7.4773383 -3.5954719 -0.740479 -5.896311 15.067053 7.38213 -8.190187 -0.28631458 1.6835257 2.1282606 5.808781 2.5193202 0.5578272 -2.6429338 7.287431 7.468732 -7.0015244 -2.6009076 5.7936196 0.70962733 -7.091477 0.3705246 5.6695538 0.44778365 -4.6204553 0.70599043 0.62671065 4.616556 8.421334 4.2370925 1.1020732 -2.716502 -3.4587405 0.47618702 5.096857 3.1807294 1.6168258 3.715179 -2.2220776 -5.1983833 2.7245235 6.525455 3.1638877 1.2431437 4.1230626 0.21149164 3.3373284 6.5292444 -0.12508832 1.3523962 0.13595346 -3.0484633 3.9437997 3.254945 -4.039111 -2.889018 2.451554 -1.6610723 2.5935507 -2.932012 -6.951519 1.3677285 -10.374036 -1.2877586 -1.8560786 0.90619624 -1.5862601 2.324432 3.1961622 4.680135 -0.19916081 -1.9949396 -0.95044357 3.7939625 4.9342017 1.3179134 -2.940869 -1.2533456 -1.4090805 -5.003358 -3.3672879 1.2209694 -1.4689513 -4.0933943 2.985825 0.8784287 -5.9789824 0.014009625 6.2216396 3.6960425 0.70489323 -1.7098219 -2.254894 3.3580098 5.6479764 -8.539001 -0.23051533 -3.6127028 -2.2315664 -3.1729846 -4.643031 -2.7843833 -3.9961748 -2.8575065 -2.0712152 -1.6937766 4.228593 0.8413725 -1.2529285 -3.1595223 4.288468 7.481232 9.345789 0.11328542 -2.1079926 -3.887944 -2.754206 -3.553506 -8.306934 -5.195127 -3.2613091 1.5732418 1.8630064 -4.309816 1.0630418 -3.3706686 4.9269705 0.4125635 5.282003 -1.4495028 11.33513 -1.8364971 2.3111124 -9.970538 2.9116492 -1.613625 4.035099 7.626507	O-benzoylecgonine 5-carboxypentyl ester is an azabicycloalkane that consists of ecgonine having benzoyl and 5-carboxypentyl groups attached to the hydroxy and carboxy functions respectively. It has a role as a hapten. It is an azabicycloalkane, a monocarboxylic acid and a benzoate ester. It derives from an ecgonine.
70678732	4.9656153 15.018287 6.011965 -15.185709 5.201105 -21.561338 -3.7593427 12.457777 -4.8548026 7.5637546 11.597961 -20.666037 -3.9020112 -1.578161 -1.9430381 -8.055781 -2.3744948 6.372593 -30.04891 4.5050473 -17.679045 -16.951488 -4.8187294 -28.165152 -10.756218 19.07953 3.1843143 17.408928 -10.680456 -14.638407 3.055957 -10.61033 -0.61118424 16.92145 22.18288 11.958164 -11.8330345 31.804235 -5.5287457 15.303782 -12.531832 -17.762417 -3.5180519 -5.3831334 -22.277771 0.7034372 -5.0137467 10.066328 -3.0628166 22.00715 19.84843 6.7067766 16.523083 10.73082 19.1763 -14.371075 3.072094 2.663723 -2.3495882 -7.8005 -0.24588206 -26.373732 6.6462326 27.561981 9.221254 1.3030297 1.0655116 -0.8397576 3.7339756 -7.2657065 -0.6048636 -0.57938683 -14.59985 14.166878 -4.5969205 -0.92236626 -10.077506 15.239281 2.1496663 4.3010473 -17.795946 -9.867332 -1.2366121 14.4919615 5.8230257 -2.961325 14.661847 8.796889 27.921587 -11.640428 4.602149 10.442927 10.066665 -1.4917102 1.4929252 -1.0123881 8.91178 1.3534566 10.864828 14.599135 16.411793 11.671383 -16.7386 -2.5613556 -11.557329 8.477565 2.3588681 6.7964315 8.236799 19.80749 -14.8101635 11.682031 -13.707477 -3.2619653 11.466052 -6.735649 -5.3208704 9.798662 17.871132 22.110437 27.535095 9.310787 -24.228813 -2.2774992 9.695416 -35.44862 21.587793 27.013279 -3.4277227 16.695911 22.812624 -9.318262 -13.404301 15.170103 24.626064 -4.637626 12.52413 2.3993802 34.14159 3.0458412 -15.770665 1.7516129 3.1189728 11.69251 33.01141 -32.008854 -12.463396 29.116861 -21.832434 3.8915653 13.035101 2.0841458 -19.370173 7.234087 -10.172187 10.06826 21.768232 25.489414 36.904285 -4.204772 -26.364697 5.4708986 -17.267582 -15.186298 17.78873 1.0196424 25.921053 19.2672 -14.822136 14.059973 12.48086 25.107882 0.96767235 -0.97856784 -6.7027645 -1.2198544 33.49725 17.251291 -25.071423 -27.902645 -3.2806916 3.6342678 -14.568336 3.775187 14.8501215 6.69789 0.40948358 -3.0322547 12.658199 17.718143 8.353862 28.643744 -4.781364 -0.044273093 -1.7055218 6.307858 1.9653758 14.787334 8.556272 2.1202636 -13.836439 -2.7654798 10.643107 12.997055 7.517763 -14.025697 0.0270921 2.4001997 2.758237 6.5830035 -4.8359175 -3.5813262 6.1096644 -16.372135 -3.8110108 3.1946325 -16.601055 -0.9153423 21.39811 -10.750546 -8.497152 8.242742 -9.304111 12.996581 -36.135906 -2.623581 -14.07918 0.96012205 -11.812569 16.943287 -0.38947856 5.4881454 -11.668094 -6.5333676 1.2554227 -0.74567103 27.516619 0.9797268 -12.938982 0.73119974 -3.0301945 -7.77851 6.236974 -6.728522 14.825965 8.388798 4.2067165 -9.07019 -7.8259816 13.29309 13.306114 -0.43914568 -4.094583 9.336068 6.0107756 -0.9936727 10.560198 -22.076532 -16.334894 -4.6688194 1.0491192 -12.731518 0.41644546 -8.7715845 13.737482 -1.8142767 4.667996 -11.273317 20.22288 -8.406669 -9.571537 -6.4804435 2.0606797 2.2187862 10.977486 29.264664 -9.628497 -14.882574 17.594257 -4.4775333 -6.3706517 -5.952647 -6.39703 -4.843945 24.245396 3.2956972 0.24025802 -3.8288689 16.945023 11.981565 18.524973 1.7164185 21.107376 -3.666664 7.6966844 -22.151987 7.599141 -1.423093 13.817992 12.658865	Ins-1-P-Cer(t18:0/24:0)(1-) is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/24:0).
71768131	4.034337 11.534849 6.0356436 -14.359053 4.5743475 -17.24184 -5.4015946 9.760089 -6.322306 7.4014993 10.764113 -16.554548 -1.6480384 -2.8781157 -0.6140115 -8.134353 -0.893491 7.1722164 -27.365137 3.1078992 -12.702338 -13.177705 -3.8536716 -26.088936 -9.081616 16.1504 2.8877342 16.599949 -10.130591 -12.044328 3.7787502 -9.9374895 -0.562349 14.350844 20.072792 11.472536 -11.311212 28.775555 -3.8508782 13.333792 -8.727178 -17.142727 -1.9260883 -2.5233138 -19.003881 -0.15117519 -5.4371634 9.112212 -1.9512655 20.974707 15.612816 6.947388 14.955239 9.654313 14.9468355 -12.979982 1.9293834 2.5786395 0.6487227 -7.307337 -2.138942 -23.361134 3.453758 24.658157 9.580405 0.5132964 0.29683906 -1.2867608 4.593751 -8.2138195 -0.14050476 -1.790378 -11.536414 12.502811 -3.9716082 -0.76819855 -8.371616 15.095783 1.0794439 3.757801 -16.514418 -6.110091 -0.06306705 14.945737 5.9905705 -1.780704 9.937579 6.240122 25.336123 -12.759382 5.1225433 11.145142 10.223792 -2.1504629 1.6734061 -3.4514909 5.244835 2.0002174 9.015036 13.666659 13.905668 8.933835 -14.299158 -1.3415239 -10.926403 11.295036 2.4492524 5.550999 7.613168 17.913118 -12.326756 12.189572 -12.899184 -4.9447246 8.801455 -6.170306 -6.887397 10.075451 15.743348 21.130386 25.939793 8.747184 -17.358545 -1.7624102 10.694275 -35.334923 19.054787 23.446478 -3.5295823 14.837554 20.79006 -10.989999 -10.960853 13.4249325 21.28419 -4.3579307 10.612598 3.1496172 29.994516 3.340989 -15.304918 2.6220748 4.3561153 11.010648 29.331263 -30.599957 -13.12238 26.339987 -20.882166 2.8567297 10.194056 0.58274364 -15.558782 7.7829533 -10.898953 9.100785 16.854084 23.182974 34.721783 -3.4951515 -24.982601 5.3260746 -13.247683 -14.736229 17.668736 2.4502788 22.182396 19.434105 -11.460542 13.612914 9.809008 21.759974 -0.21437289 -0.70929056 -6.3996153 -0.5759138 30.847692 14.618457 -24.95323 -25.849823 -2.5503018 4.17823 -13.493161 3.3842432 14.603163 7.625928 -1.8231283 -3.5121446 11.444955 16.768766 7.545492 25.460236 -5.1995506 0.48225534 -0.2102643 6.3726482 2.074166 13.444308 11.480403 3.1951046 -10.712205 -2.109423 8.460652 11.023963 5.702869 -15.401425 -0.38663498 0.20862238 0.49323177 3.3386896 -6.434599 -2.686438 7.1634192 -19.062258 -1.9840739 2.5056944 -13.616698 -3.2483425 17.65077 -10.285051 -7.2394857 10.680441 -8.887181 12.100406 -34.410378 0.56512773 -14.225902 0.8446831 -10.510293 16.698042 -0.2769735 3.7239113 -8.996314 -7.485761 0.9132699 -0.15927094 24.791569 1.1165128 -14.363178 -0.87006694 -3.476468 -8.117733 6.3752627 -6.256096 11.209651 9.0946865 4.103199 -8.729849 -8.490888 14.842449 12.39802 -0.08717121 -4.1853676 7.386062 6.451965 -3.420416 12.055335 -19.04214 -16.487783 -6.7762423 0.81660634 -12.884852 -0.708274 -8.444205 11.431924 -2.4348853 5.9483256 -10.050541 18.633554 -7.16425 -9.882847 -7.078214 1.3649572 4.405613 7.584713 27.78901 -7.923873 -9.309248 17.260735 -5.1316867 -8.933014 -2.3773594 -4.607244 -3.1566 21.675858 5.285181 -0.40265477 -2.728582 17.499903 13.050145 16.963554 2.6594095 18.847242 -1.4689989 8.510185 -18.161806 9.146852 -1.8702472 11.258083 10.238273	1-(beta-D-galactosyl)-N-behenoylsphingosine is a D-galactosyl-N-acylsphingosine where the ceramide N-acyl group is docosananoyl and the D-galactosyl component has beta anomeric configuration. It has a role as a mouse metabolite. It derives from a docosanoic acid.
10228095	-2.8782148 7.4837456 0.36497766 -3.1073442 -0.43999016 -17.542032 -7.0961146 2.5058537 4.0202885 3.381244 7.403733 -10.24543 -3.230821 13.9515915 8.083605 -3.0603824 6.8690805 -2.1700375 -22.054243 9.444797 -5.035636 -10.6936455 -4.049003 -8.71821 -3.354572 -0.49570414 -1.0265923 11.187109 -1.7204382 -5.842746 1.2788147 -1.0993816 5.5732803 6.4366937 7.935761 3.7367408 -1.152134 7.081694 2.3491325 -1.7558868 -5.1798043 6.4886847 -0.87978137 -7.8384576 1.9091389 -4.74601 7.196677 -2.06808 0.9554565 13.52725 10.306523 -2.0800238 7.108196 5.1604004 5.0408406 1.0292729 -6.2258787 -2.8263376 -5.804816 -1.0238 -1.6382293 -4.153179 -3.5060496 4.714201 -3.9190097 0.7316138 2.896069 2.1743517 -0.624019 1.4423583 2.2882586 2.034161 -4.484519 4.3368096 -2.041853 -5.6971507 -14.765992 15.724168 7.2550354 9.358217 -2.9876304 -8.271122 -1.4558611 1.4244677 2.9723794 -1.6367794 3.0670564 -1.4836729 13.294023 -6.3101363 -3.40919 -7.7809663 -0.7242744 1.6521766 1.9361222 -1.4477803 6.4986296 1.3244247 -3.4660792 -1.7272741 1.0040975 -8.061769 -12.015203 -3.21442 8.141118 3.841334 0.55481714 -7.5017285 3.6339617 2.1528044 -6.433616 -0.23903486 -3.4197762 -2.0992723 14.46395 -7.927745 0.5402653 1.9690821 6.914742 9.972412 7.9380713 0.1583409 -8.615939 -3.384887 10.234025 -16.751633 12.01895 10.07114 -7.928887 6.0358887 4.095435 3.1753106 -12.320659 7.7880497 19.371086 7.727993 0.76105714 -4.9148145 8.440771 13.9081745 -6.666943 -2.1167545 -1.6783476 6.5068207 19.512318 -11.459737 -4.1855445 6.664278 -10.981021 2.2030964 13.194463 -1.9632207 -18.110949 4.0687304 -3.055924 5.1801124 12.594042 4.2426805 9.573784 -11.398676 -11.158903 0.8259513 -5.963902 -4.7701154 11.391464 -4.2712774 22.118961 8.739912 -8.040527 -3.4051661 4.940299 6.6310997 9.86029 -2.250701 1.3836447 -1.733077 9.852359 6.9528937 -6.5086746 1.636382 1.4636514 -0.42558414 -12.94615 -3.236087 4.1456685 -2.6775334 -5.280882 0.78615457 -0.7938421 -0.06639588 8.289581 -0.27752525 2.6984053 2.7200193 -5.0188727 0.4559746 5.8200274 -0.9043838 -1.4212527 -0.6459539 0.8423984 -9.280094 3.8622427 9.081914 2.1181915 0.9425479 -2.6272905 -0.73567176 5.681168 6.333801 -1.2569689 4.9582376 -2.2217536 -1.8869851 3.2896721 5.8849535 -2.2831352 3.8596432 1.5271705 -5.231837 1.7726076 -8.828662 -7.737969 0.70445275 -7.9127483 -4.1714716 4.9373283 -1.3006756 3.6957827 -3.1149049 3.421974 11.345334 3.7497244 -3.1837296 -5.1650133 0.7447736 2.6918645 1.0926723 -5.042596 -5.0066934 -0.8364002 -6.300842 -5.4769316 0.015749888 4.0407605 -2.2292295 5.0277367 -2.6926281 -5.3440924 0.6180167 2.5065143 7.0962644 1.8782494 1.2621796 -1.7427613 3.4807827 2.1258326 -10.844355 -1.0909076 -5.8139033 -4.5915093 -7.2821236 -4.2144127 5.564206 -7.325219 -1.5710365 -1.0474931 2.563706 2.5687604 4.785389 3.271552 -2.9695575 1.3163868 10.5125475 17.251469 2.943145 3.100754 1.8573508 4.635364 1.9221579 -8.988424 -8.987294 -5.3233776 7.7492404 8.393091 -7.687339 2.747951 -3.158552 12.569226 2.8273406 3.11314 0.039792746 16.022863 -3.6657186 5.040616 -11.083283 0.46136367 -3.4612997 4.2977486 8.07971	Glycitein 7-(6-O-acetyl-beta-D-glucoside) is a glycosyloxyisoflavone that is glycitin carrying an acetyl substituent at position 6 on the glucose moiety. It has a role as a plant metabolite. It is an acetate ester, a glycosyloxyisoflavone, a hydroxyisoflavone, a methoxyisoflavone, a monosaccharide derivative, a beta-D-glucoside and an O-acyl carbohydrate. It derives from a glycitin.
90658045	4.2029567 15.811247 3.732316 -1.3767709 4.5221314 -23.770977 -3.5060825 9.389968 13.959418 7.661227 7.8028913 -11.213944 -6.284602 12.250846 6.744735 -4.9605184 3.8916574 -4.041793 -27.9672 10.334754 -11.539358 -14.105338 -17.090708 -5.5965285 -13.698689 1.6332381 -2.1332188 10.946337 -0.5255063 -11.144162 2.131752 0.70701563 2.908966 7.5999146 19.078045 0.0060316026 0.079983875 12.408583 3.9672215 -4.048347 -11.939646 5.752232 -3.106925 -4.7094307 -8.707038 -0.09597154 3.9706898 2.3177912 0.08069388 10.282805 14.656532 -5.2060204 10.200021 6.121169 15.446727 -4.18835 -3.6036835 -0.5223556 -9.420194 -6.767816 4.08056 -7.1532164 3.8330433 7.023237 -6.760048 0.6249012 5.165776 1.8496373 3.3707273 -1.4768984 1.2596674 3.9613855 -13.698479 4.8219514 -0.62454593 -0.15271476 -17.760555 11.507614 2.575396 4.8360705 -5.690024 -8.222159 -1.383044 4.604759 0.05285096 -0.44154936 13.16047 4.489337 10.037241 -8.0050335 -3.4899237 -3.006877 2.8162448 -0.35164014 -6.4148045 -2.1430311 12.85024 -0.704244 2.674475 -3.2572901 7.7238355 2.0455234 -14.020124 0.27376598 4.6648693 -0.5173965 4.498529 -3.0575852 4.552006 11.489936 -10.342556 1.2156882 -2.3316624 -3.623419 18.33304 -3.633691 -2.351724 1.5919865 15.874412 8.556321 14.429608 -1.2524376 -20.514137 -1.3292694 10.156278 -19.78952 24.136114 11.315161 -5.2962356 13.678331 3.91066 4.180924 -15.206319 16.675056 25.390095 4.6009803 8.882357 -2.014244 18.18929 15.841332 -0.37199318 -3.6077766 2.776393 8.712319 22.910973 -11.0132885 -4.522022 21.689276 -17.662584 1.4566026 13.307408 3.1252716 -20.092215 -0.25055802 -1.4727676 5.802797 18.007887 14.690844 18.211397 -7.020898 -12.150088 1.1535219 -16.302317 -4.797697 5.4193034 -10.311847 29.58623 8.542267 -12.189001 -1.4607695 8.556921 7.872368 12.126308 -5.9657607 -0.57323426 -2.6348767 13.044045 6.602684 5.8991385 1.3201597 -6.526888 1.9347227 -6.470701 -5.465959 6.86948 -3.5790722 0.4830132 -5.5026646 0.8896823 -5.220412 13.030438 6.145206 1.7656806 1.9433796 -3.7789311 4.192186 0.21388432 -4.9605494 -2.8680658 -0.038975455 -2.8965518 -6.46105 8.13106 15.106045 6.8505645 4.002035 0.81259197 -4.4753957 8.12736 11.872741 2.4933705 0.115038455 -4.728755 4.9418755 -5.314804 11.050966 1.8389144 5.6284175 7.998625 -3.9434934 -2.815154 -12.912405 -5.594039 6.082012 -7.4290404 -11.511407 -5.7244177 -3.517334 5.6525874 -2.261364 -0.29156613 8.694597 1.2887473 -0.62259185 -1.5977083 1.8122174 14.099215 -2.9516728 -7.0764594 -5.9525404 0.67008764 -4.712441 -4.1428795 -2.9551537 10.024778 -0.12419692 2.1775138 -6.1523647 -1.4804039 -4.6325154 5.7378383 6.193211 1.8674843 1.4630476 3.2558172 11.710816 -2.852062 -18.126055 -6.5316114 -0.9200069 -5.694519 -4.684107 1.7021391 0.67117745 2.780109 -4.516669 1.9654464 4.6020403 4.0363655 -0.70532125 1.2182457 5.1906476 7.624637 -2.616579 19.52242 7.7537827 2.8325665 -11.189481 2.6161752 6.5172253 4.345997 -7.9538255 -3.7516274 -0.1641391 7.7540746 -12.359502 -1.6593508 -9.4332 6.3816442 -3.2097843 8.144799 -2.0556874 14.056 -5.6924143 4.523506 -12.660728 -5.8385987 1.7634727 2.779237 5.7838116	3''-O-acetyl-ADP-D-ribose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It derives from an ADP-D-ribose(2-).
57339218	-2.288102 5.0447745 -0.43095317 -8.45086 5.6453733 -8.988396 -4.111479 7.447021 -4.950319 3.6455784 8.644014 -8.819279 3.8470814 2.9727764 6.7049236 -2.9107327 3.5676332 1.2837795 -13.630929 5.6721826 -7.67505 -9.234118 -1.1169076 -15.522693 2.045744 3.7248564 4.7571073 9.087469 -5.5929556 -6.3425207 -1.4977123 -5.0781856 2.553997 7.6769056 0.43336058 7.7261662 1.3138962 9.274246 -1.0309777 5.1043453 -6.0339527 -2.2747722 0.27537647 -4.9957547 -5.094158 -1.5304794 6.9246163 -2.1638312 -1.295636 10.683751 8.615435 3.5336268 3.8029222 6.0932493 0.6413821 -2.3523982 -2.5034652 -2.7768965 -1.776488 -2.226793 -2.6333706 -3.2224205 2.3390582 2.9592195 0.12695543 -1.643657 2.4947405 1.1426057 -3.062774 4.49973 3.3962464 1.0889431 -3.5997643 4.256708 -3.3740928 -3.8023458 -6.647734 6.446208 8.684335 7.528892 -3.0634065 -7.316829 -2.5330522 2.7636752 2.005007 -2.9574206 -1.2527939 -0.6964797 12.446792 -4.0941334 -0.72529715 -2.947795 0.52815646 4.16848 1.4711456 -0.5587761 2.873577 -2.1976004 -6.575003 3.6625376 1.8418436 -1.9823341 -9.21398 -2.6454139 3.996601 1.6489604 -1.7098619 -3.6971955 3.117778 4.0226803 -7.5422173 -3.086396 -5.9558425 0.1317857 8.139202 -4.9991565 2.219386 0.18974723 -0.052207366 11.287164 6.3446064 -0.56496984 -7.8944016 -2.8965523 8.203185 -10.105346 6.7669744 8.5188265 -1.5372638 5.8997355 8.9041815 -1.7958734 -9.37539 2.7041624 9.476132 2.9145653 -3.0598748 -4.9088902 10.377613 6.6663084 -2.9494708 -3.2101521 -0.9009269 7.599016 12.399655 -13.727288 -3.0727842 5.3485165 -10.347766 2.3562253 10.338385 -3.4489734 -10.583957 5.2757797 -5.365414 1.8965552 9.932629 3.1094117 3.7699485 -9.168779 -6.689415 -2.1838908 -4.3519063 -5.5014634 11.630751 -5.2258306 13.061146 6.917046 -6.910055 -4.19651 -2.137303 1.9579128 6.278235 -1.3536668 3.1247463 -2.7916102 9.044924 4.5752544 -11.546232 -4.4920883 9.609784 -3.358278 -9.603412 0.3421616 7.12587 2.075137 -5.4810886 1.5013887 0.2372268 5.6804285 7.3723574 3.3453588 -1.0493821 0.053538408 -9.727647 0.11022044 5.5717025 1.0603379 0.6496575 -2.8976731 -3.110936 -11.601521 3.8934703 6.8899226 -3.2215252 -4.445183 1.6128174 0.3059348 6.244428 4.44427 -1.8973491 6.0149903 2.7575092 -4.7324567 6.156039 1.3492151 -7.594372 1.5418016 1.7223651 -3.6210794 2.0548153 -1.1505558 -9.152058 1.1523142 -11.874756 0.6272358 3.7710955 0.87698656 -1.6661098 -2.0634153 0.12090314 8.474434 -3.8249974 -4.8303633 -2.0801234 2.6341393 0.8937745 1.5411694 1.5985923 -0.8662827 3.2818487 -1.8631772 -2.135121 -0.26728565 3.2884254 -3.2131143 4.5250907 -2.3196974 -4.2587447 6.228274 8.419498 6.245219 2.5043027 2.0997405 -7.806672 -2.5681474 6.081982 -8.220452 0.09238205 -7.429004 1.9247874 -8.7863865 -6.181107 0.67283857 -4.719087 -1.0391078 2.9543247 3.1339698 6.2079163 1.7986977 1.355418 -1.2244716 3.353797 11.773108 9.7573805 -4.298515 1.0805418 2.87909 2.795805 -0.5189985 -9.306186 -6.788803 -5.0350976 4.64837 10.247938 -3.2900488 4.656721 0.23516653 7.9300075 -0.4848112 8.064339 -0.30112582 6.361649 -0.3498762 2.0746367 -8.902355 6.899173 -1.7882946 5.370052 5.2481093	Mygalin is a member of the class of benzamides obtained by formal condensation of the two primary amino groups of spemidine with the carboxy groups from two molecules of 2,5-dihydroxybenzoic acid. It has a role as an antibacterial agent. It is a member of benzamides and a member of hydroquinones. It derives from a spermidine and a 2,5-dihydroxybenzoic acid.
104920	0.49140194 11.57897 -3.9890957 -5.564376 5.0797567 -5.9279613 -16.244493 6.778506 -11.72036 4.6986556 7.1029143 -10.656568 -2.8109593 13.260874 0.30547428 -3.2162278 4.977424 3.075152 -9.61253 6.95256 -9.905381 1.6644334 -5.8733134 -14.033266 0.9414698 0.65555453 -0.047961563 12.413919 -4.6415534 -5.118515 -1.0617195 -1.15363 1.7242092 4.9515576 -1.186948 2.9271426 8.30675 6.5883794 -6.054201 -3.5482469 -8.21845 -0.8091039 7.715065 -4.039892 -7.8651896 -3.7094226 10.31091 -9.087627 -0.89831704 1.6073464 8.212605 3.1348395 3.351018 -1.0131016 -9.200316 -1.832603 -2.463585 -8.563566 -7.1254992 -1.3082165 -0.132649 -1.5385337 -0.43330625 6.5815644 1.3630972 4.494679 -3.38973 -4.350204 0.27420416 4.594604 -1.5636845 4.28592 -0.94059753 2.269854 -3.564385 -1.4081101 0.88436717 13.653086 10.87762 10.193134 0.5878556 -6.7862735 1.863847 -0.2772091 -0.94882154 -7.548419 5.487511 0.13012743 18.174765 -3.5761878 -4.1231213 -11.134157 -1.0757239 -0.68593013 -2.7876637 4.4321103 -5.1978374 -2.333178 -10.030354 5.229243 -1.9840055 -5.0768914 -8.495384 -5.808962 2.1120727 6.86504 1.2157288 -4.3329253 0.2560632 5.550789 -4.745744 -5.637185 -7.2259493 -3.0129328 12.146128 -9.006072 3.5129437 3.7973666 0.418136 9.204259 1.3424934 -1.6442529 -10.788535 1.6149732 9.054523 -11.339905 8.823671 12.57351 3.3731644 3.3475246 11.279885 -1.8880007 -14.753904 6.353924 10.399649 3.9213884 -3.8024397 -5.2312803 1.7267888 2.6742022 -5.755515 3.1897507 5.2832346 5.831795 13.73645 -10.4825 -4.3915877 6.680695 -10.7514715 5.3033485 12.327836 -9.686007 -10.041282 1.8445932 -5.2845454 0.57108104 6.330878 4.1222343 3.8263717 -8.82882 -2.116654 -3.6467786 -10.1169405 -6.4504666 3.921904 -6.062437 17.4053 3.6878266 -2.0531633 -2.2570233 -1.7669721 -4.1740837 11.692219 -2.1416695 6.140492 -6.281951 7.2464743 -1.3366798 -14.766978 -2.788243 14.782337 1.2275918 -7.5019283 -2.5043986 10.146844 3.6169355 -7.551593 4.657444 -1.34965 3.810775 15.007797 -2.3000522 -1.464019 -4.9965396 -8.737198 -4.429421 1.8542823 1.7735603 -0.35033157 2.4625943 3.49255 -12.007139 1.4190806 2.3699977 5.2973948 2.9775617 0.86893857 -3.6177456 7.5285916 6.1017003 -1.1316719 7.4429617 3.626601 1.7701452 8.542971 0.623593 -4.64147 1.0563344 -4.718764 -3.605489 7.7197666 -13.654218 -11.284372 -8.764963 -14.618785 -0.114661425 6.0766635 -3.2962413 1.3959625 -1.0727473 2.3837867 11.01821 3.0526006 -3.9494023 -1.4440923 2.6718428 -1.7490598 4.8977513 1.7087209 -1.2220002 2.0958726 -10.034896 -8.124326 2.0343654 -1.5492444 -5.0011783 5.903967 2.5414774 -10.317122 4.322828 7.8742642 10.721581 11.159879 -1.4102752 -9.416606 0.22762144 6.948967 -9.055829 0.11022307 -11.825748 -3.3253117 -2.1569033 -6.5751824 6.318125 -6.8483152 -3.4818778 -5.037953 -1.7018886 2.5953996 6.299369 0.8635547 -2.1277986 -0.23118427 8.622967 20.457272 -6.431432 -1.1997731 3.0568871 -4.4928317 -1.5290658 -13.472781 -10.54952 -9.249962 7.2379494 5.864287 -2.4640453 6.2349367 -3.2787416 4.887982 -1.3260169 1.4644599 1.5667032 13.945298 -5.2218876 4.5951047 -10.294576 2.0626664 1.3712522 1.1783302 7.716632	Vanoxerine dihydrochloride is a hydrochloride salt that is obtained by reaction of vanoxerine with two equivalents of hydrogen chloride. Potent, competitive inhibitor of dopamine uptake (Ki = 1 nM for inhibition of striatal dopamine uptake). Has > 100-fold lower affinity for the noradrenalin and 5-HT uptake carriers. Also a potent sigma ligand (IC50 = 48 nM). Centrally active following systemic administration. It has a role as a dopamine uptake inhibitor. It contains a vanoxerine(2+).
937	-1.0523299 2.5775473 -0.5728866 -2.0782337 0.079495795 -3.4457748 -3.4004219 2.2460203 -1.1098773 1.5770576 1.9841334 -1.3891277 0.42829955 1.2609527 1.2603601 -1.3842185 -0.25636405 0.62278914 -2.7539704 1.5444337 -2.852029 -0.9886959 -0.58999884 -2.651298 -0.18792 -0.15471208 -0.5379054 2.5464973 -1.2238966 -3.108344 -0.9471635 -1.8334368 1.5274334 1.3296716 -0.15743896 1.7135413 2.359141 0.990806 0.5584627 1.4467574 -2.330703 1.4524595 1.5294079 -0.611743 -1.3721536 -0.77096975 2.9337637 -1.8565203 -1.5771409 0.21265328 3.9303956 -0.3010096 2.3892493 1.7146136 -0.1319152 -0.41497046 -0.9719262 -2.3757331 -2.5692832 0.3925738 0.5915619 -0.9988637 -0.05634421 0.35859585 -1.0246726 1.1859134 -0.20939359 -0.6151475 0.007104993 0.6345445 -0.24174823 1.8643693 -1.7353694 -0.859722 -2.383585 0.3449929 -2.8513432 0.40755123 1.1886299 2.5671773 0.88551587 -1.6066655 1.104591 -0.51279306 -1.1602945 -0.6684828 0.73261166 -0.18384019 1.6545823 0.5726228 -2.1168308 -1.8499997 -0.6659774 1.0807915 -0.40999246 0.1589421 -0.037634112 0.50666714 -3.113833 -1.5300667 -1.093871 -1.3360224 -1.5824022 -2.1886044 0.4185772 -0.19798596 -0.31558928 -2.5925617 -0.24748403 0.76764745 -0.10900309 -2.4777954 -1.823303 -1.374706 2.9998536 -1.1587417 2.774843 1.192744 1.557131 1.6280978 1.1475726 -2.097035 -2.4122229 -0.8084182 2.9613469 -2.1167336 3.1329784 2.3564184 1.7889538 -0.110620126 2.1503294 1.4223013 -3.669155 1.0648322 2.6921773 1.9505703 -0.47445977 -2.904695 1.821053 2.2246497 0.14354552 0.21247551 -0.086291105 1.6162063 3.5990028 -3.8446634 0.2830857 0.6872989 -2.4911468 0.82581866 3.2941744 -1.369476 -4.5003953 -0.48409998 0.49194676 -0.6895287 1.6198868 -0.867783 0.8510967 -2.7582877 -0.6680939 0.30658245 -1.5173342 -1.1550434 1.2450395 -3.8255825 4.574458 0.7695887 -2.0650818 -0.81153893 -0.47194588 -2.0611541 3.2655673 0.17011833 1.337954 -2.2100687 1.0721265 0.44157708 -0.49013382 -1.0453542 3.2269995 -0.051330432 -2.1171098 -0.5872027 1.8629054 -0.85532534 -3.5995717 1.8063074 -1.2056648 0.5848803 5.5996 -0.13820049 -0.41808632 -0.46126756 -2.8886507 -1.4694684 1.3585349 -0.2979389 -0.34972012 -1.5838568 -0.37799948 -3.8309073 0.36849904 2.559048 -0.75888515 1.8247745 1.8003063 0.17512338 3.805521 2.8569412 -0.14120689 2.4592295 1.4690318 1.7887896 2.409959 0.37162644 -2.1505444 0.4868678 -0.13311131 -0.5202846 1.7436062 -3.7665548 -3.7769806 -1.086402 -2.9643362 0.44561285 2.6681008 -1.1873122 0.07722015 -1.7602334 -0.9334868 3.6023736 0.39875144 -1.1382761 0.19781694 1.2350007 -0.8800427 -0.46883452 1.058209 0.35089812 0.6526534 -2.0068831 -2.4952598 0.052678645 0.46016634 -1.7127858 3.1754532 1.7922325 -2.3007786 0.06952073 2.1004221 2.2196255 1.6009573 -0.84710824 -2.1570816 1.1152413 1.8914589 -1.9893181 0.09876933 -2.415595 -0.44500378 -0.36538064 -1.867943 1.1599226 -2.5105417 -0.7979266 -2.2438009 0.5068265 1.1392964 1.5412312 0.48916563 0.05100605 2.5646362 4.6337566 4.403818 -2.6520598 2.387809 1.3057655 -1.585318 0.29630557 -1.7839787 -2.5692918 -1.4677784 2.1177483 1.9724183 -1.7495502 1.986536 -1.0954806 0.05330266 -1.0843208 3.4841356 1.8007576 1.7056065 -1.3924179 0.46963096 -1.6905792 0.30959904 0.13103089 1.1658508 1.9568801	Nicotinate is a pyridinemonocarboxylate that is the conjugate base of nicotinic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a nicotinic acid.
5322076	-3.204296 2.769485 -1.746727 -2.14047 0.09715469 -7.3274074 -6.1949797 2.3680232 -0.36030185 0.9984823 8.582996 -8.294579 0.14300771 12.2421055 7.6747317 -0.8920221 5.6600595 0.73192716 -12.380896 5.4186296 -3.7213168 -4.9698935 1.2227598 -4.977768 1.9645771 -1.3772979 -2.003704 7.915287 -2.6973944 -2.879412 -0.44730845 -1.3655343 4.614074 3.7184696 0.9832469 4.512517 1.0282513 1.6277268 2.1910818 -2.046311 -1.0889426 1.5796585 -1.8569684 -7.6826005 2.5335364 -2.964755 8.9042425 -5.0840974 2.6372097 7.276001 6.65231 -0.8151305 2.902821 4.596871 -2.1747303 2.2424986 -6.7830462 -4.8083463 -4.562547 -1.3657382 -3.0191383 -3.0264769 -2.256518 1.8507934 -0.69698703 -1.3493038 1.0471231 2.6746902 -1.5749164 5.7501855 3.5257037 -1.6741362 -0.9901298 1.2003412 -2.6379337 -4.5048966 -7.65679 11.252854 7.8670564 8.360975 0.4771521 -4.950689 0.31872803 0.4266537 0.5289548 -1.1784037 -0.5138775 -3.6384428 10.311322 -3.4562948 -1.4704871 -6.9733872 -0.2459269 -0.1400748 2.7010727 1.4439683 1.0874177 0.6517891 -4.3636565 -0.22063674 -0.92603153 -7.7883863 -7.3700776 -2.3977716 5.0881577 2.3007634 -0.10720597 -4.8136663 2.6894765 -2.0317216 -4.480991 -2.1680744 -3.1750998 -0.20162536 7.6900578 -3.9154005 0.8396796 -2.0888002 2.7383585 6.68795 4.511666 0.78714246 -5.2169294 -2.9790227 8.578752 -6.577816 4.8945127 4.9745765 -5.421286 1.7986246 3.0411549 1.6413682 -8.327091 1.1736773 10.467324 6.05965 -2.4705136 -4.5724974 2.7021408 8.163871 -3.8834138 -3.059978 -2.1635952 6.041139 10.854784 -6.0687275 -1.1456642 0.33999336 -6.375169 -0.04756245 9.608818 -3.809354 -15.026009 3.5159326 -4.4712744 2.5905478 5.948785 0.878739 -0.48314142 -8.408842 -3.0230718 0.96133137 -2.2080474 -3.2348042 10.579899 -3.7568011 12.042689 5.7474575 -2.930645 -4.86704 0.5108091 2.2691233 6.168172 -2.2611399 2.1839294 -1.4239873 5.1066504 0.8511334 -4.8317847 3.1494656 5.295174 -2.4718196 -9.143264 -3.378678 3.7727516 -2.537602 -7.008987 4.3994966 -0.4640751 1.5609187 4.8291674 -1.2575152 0.56799996 -0.11346182 -7.602176 -1.3532596 3.7904253 -2.815668 -2.0207996 -1.8057492 1.6684611 -8.855904 2.161518 3.7537127 -1.0018451 -0.8589306 -0.72634345 -2.5588098 4.7673 1.9835203 -2.6375093 6.7215805 0.24126826 0.16118847 3.9527204 1.4190911 -1.2086916 5.8330994 -1.284057 -3.8246121 2.2712398 -8.959073 -4.8710966 -2.5542047 -6.445986 -1.503394 8.580369 -3.3033829 2.4680724 -5.628074 4.610293 9.655725 2.6913621 -1.9985888 -3.9419005 -0.5744909 -2.4460099 0.99176466 -0.3728307 -3.2028716 0.30984423 -6.986687 -6.087494 -0.7420893 2.537536 -2.2814438 4.231686 -0.66252714 -3.0600157 1.9240062 0.7502999 6.374756 4.893295 -0.40978056 -3.6952167 -1.1341314 2.6154654 -6.3811607 1.5502155 -6.830849 -0.17014766 -5.391283 -5.4821644 4.7287393 -7.0351357 -0.51809824 -1.6153395 1.2208511 1.2158493 5.9472327 4.930054 -3.42322 0.20058943 11.406686 9.653979 -1.9686649 5.5137362 5.4498596 2.605812 -1.6748893 -9.791155 -7.24593 -6.466251 7.2568393 6.359728 -4.8057437 3.8809874 -0.09716557 7.4826336 1.6817377 0.73147005 0.8893911 7.0413585 -2.3020556 2.7401464 -3.7924387 1.951174 -2.139905 2.4344754 4.501826	5,7,2'-trihydroxy-6-methoxyflavone is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 2' and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from a flavone.
91825623	-12.643038 19.359972 -10.267725 -3.2580676 -0.53757185 -36.56374 -9.588662 2.208513 4.3821335 4.7982244 10.884597 -28.324324 -8.490584 23.267195 10.86998 1.2262288 11.088591 -2.1005962 -49.038246 18.853512 -22.246813 -31.410854 -11.357248 -20.935179 -8.6238165 13.715827 -0.8100932 27.484282 -4.1144485 -16.449564 0.76674443 -15.236418 17.819439 28.588661 20.339602 11.180608 -8.728765 9.390319 -4.7252035 -1.2997968 -15.667049 5.449021 -3.7328851 -16.49382 -6.867023 -13.117633 16.391687 1.7989713 2.594125 32.91147 18.773718 -8.463223 23.734982 12.47789 15.6944 7.6930766 -17.713278 1.5106916 -16.130154 -6.280601 -0.2979 -5.073865 -2.5476587 16.930283 -11.577879 -4.4758224 17.567345 22.263504 -5.4759617 -1.7705653 4.652191 15.554253 -18.165133 -5.7343 -0.821221 -20.665815 -35.050797 33.22427 28.07173 27.03264 0.22444087 -20.8922 -2.7921875 11.969188 6.5479107 -7.9213047 9.320858 -4.095967 34.58655 -11.147692 -6.440621 -16.183723 -3.608131 6.896758 -9.026168 13.777083 9.130985 7.318669 -15.922433 -7.468992 11.811194 -23.801096 -37.82687 -5.6495023 33.581326 3.5987575 -3.0612962 -11.812383 3.4252858 19.151764 -19.336178 -10.6547165 -10.74762 -6.9448657 37.5234 -18.701916 9.651409 -1.2229629 16.774925 27.182991 20.89931 -2.8223052 -30.802418 -9.641599 32.315083 -42.08882 41.90254 21.282328 -15.032344 19.555855 15.630626 -4.9488745 -37.115887 24.068018 49.323532 20.491308 8.49247 -11.044882 29.509674 31.241615 -11.672516 -11.018378 0.143545 20.032 44.530396 -24.075397 -13.384546 23.630741 -33.146782 1.3463056 23.567352 -3.0295634 -55.219696 5.516102 -3.5069354 1.3895849 45.21809 7.8031816 13.93018 -30.03535 -22.528868 5.4520698 -25.319645 -12.39834 19.113855 -14.872456 57.308296 24.015665 -27.10861 -21.520077 -5.6419826 20.18073 27.821804 -12.410055 1.1266549 -14.994336 19.837065 23.185913 -12.1502905 5.658731 -2.0773818 -0.8534055 -31.482092 -16.466188 15.975535 -15.657995 -14.960209 7.6137156 13.273417 2.1088982 27.469938 11.945427 6.366798 4.5708036 -18.137556 3.566342 17.745527 -5.1412888 -2.9034564 -1.0817782 4.625878 -29.644125 17.369707 30.056124 5.2871785 1.741888 -2.073907 -8.269292 12.588535 12.162822 2.7900498 14.117528 1.1590691 -11.82048 13.580399 12.64682 -2.9163451 6.6314664 -3.3171687 -9.994656 16.727654 -35.16115 -18.192457 2.1770253 -29.01435 -20.00586 4.790133 -14.073906 2.4118495 -4.207752 10.255005 26.862713 11.306286 -3.774549 -6.160059 -1.7142987 11.353332 -0.20675738 -8.763542 -9.48268 0.6050834 -17.831327 -16.722559 3.9848287 5.658183 -11.992171 10.355168 -1.9934831 -10.492576 -2.624472 21.952106 24.774397 -6.2088203 14.610843 -9.251209 11.959325 17.935165 -28.131907 -2.9168937 -11.803775 -9.164085 -20.306904 -18.4527 5.2965016 -22.137505 -3.0426538 5.1124597 9.064816 16.776917 10.073727 9.576971 -13.779411 0.06260431 30.11971 38.885 -6.4108453 13.390936 11.168046 1.3496426 -3.8834243 -35.918613 -23.632925 -15.095797 22.894197 29.390396 -24.43325 -6.0616126 -1.4267948 36.450115 3.1367552 7.431493 -10.321479 38.342503 -13.002289 8.495994 -28.388908 11.556736 -7.749853 9.495744 16.258999	Epivancomycin(1+) is an organic cation obtained by deprotonation of the carboxy group and protonation of the two amino functions of epivancomycin; major species at pH 7.3.
52921643	0.27601832 7.4839516 1.4756273 -3.1854434 0.6374813 -12.776776 -4.702942 5.9493093 4.72878 5.811967 6.4274454 -11.665219 -3.0048056 7.028739 3.591432 -3.3526158 -0.61390644 -2.8348057 -16.177755 5.0365324 -10.565829 -7.286909 -12.794968 -5.5843644 -6.9285145 2.9659474 -1.9263158 5.4361267 1.502388 -9.292458 1.744739 -1.0577904 2.727259 5.017175 11.466601 -0.28221112 0.14553115 5.961204 5.400877 -0.515607 -7.19739 -2.5129008 -1.3204647 -0.9284414 -6.482871 0.78117627 2.7956266 1.5189632 -1.3454453 7.5593905 9.434302 -2.6655421 5.3728595 4.638074 7.4514046 -1.3128014 0.24479455 -2.6090348 -4.181965 -3.5529358 0.11532123 -4.181201 3.4023972 3.456056 -6.143739 1.6688035 1.9402083 1.4031539 0.12761949 0.8996315 -0.09944239 1.9278076 -7.6711736 -0.31283915 -3.741918 1.1701839 -7.7674313 6.6438675 1.5866023 5.577872 -3.7501614 -5.045575 1.3606542 6.917754 0.7953006 -1.4003745 7.088889 2.4683926 4.5298433 -4.373712 -1.5795358 -3.0542529 0.94882554 -1.8884023 -3.3617547 0.08912917 3.6845174 -0.46070302 -2.5251799 -1.7655164 2.4355018 0.08137644 -8.037238 -0.11707348 4.102099 -1.3983529 4.077237 -0.05570341 0.36190313 6.815975 -5.4873586 0.13109808 -2.8750892 -3.0645494 9.756069 -3.1204095 1.5072197 1.8408076 11.626749 7.0217085 8.65634 -1.8595643 -12.904604 -0.8854705 5.4161696 -9.021843 15.02226 7.6239834 -2.5542014 5.0503073 5.2034993 1.094382 -9.37876 8.442949 13.751724 2.4112947 3.0887773 -3.2653463 12.85127 6.846788 0.21954659 -1.4469713 6.0588474 8.714253 13.047888 -6.19987 -4.2312384 12.086724 -10.729835 1.0643533 7.4308157 0.41011682 -13.896634 0.15232188 -1.7531542 1.3076774 11.402941 7.10473 8.435068 -4.422145 -5.104826 0.22812837 -8.594259 -5.1589923 2.449994 -10.385784 18.405993 5.435203 -4.6754947 0.886245 1.5210954 0.30423412 6.963471 -5.05457 3.8221846 -2.0309694 5.7120113 0.5802416 1.2026287 -2.087713 1.0310128 0.26179838 -1.7190455 -3.685184 7.2142425 -2.41351 -4.0675006 -1.1425289 0.75734 -1.4704785 12.365907 4.2703013 -1.5629975 -1.5174648 -4.7585535 2.510215 -2.8772638 -2.8246944 2.027259 -1.2667508 1.0407751 -2.9152048 5.325517 7.8098907 1.7344961 0.6151976 2.2022324 -5.5265384 5.3662558 6.345645 1.2467173 3.7308767 0.030569911 5.713922 1.587369 7.7418513 0.10001448 5.296619 1.6515844 -1.7602437 1.7883531 -11.554026 -4.1167693 1.8371896 -8.835249 -5.5294247 -2.16655 -5.207089 1.3296015 -1.0330727 -1.2506785 6.5786457 -1.0029666 -1.1098111 1.5565001 0.7080488 7.2847204 0.4616815 -0.3887462 -1.4162942 2.1140854 -6.5124016 -5.4779744 -0.24213295 3.5023282 -1.4817945 0.8595474 -2.7707803 -5.252036 -2.4026833 6.0831804 5.0240297 4.5592084 3.226377 0.87431586 6.2471347 0.7330224 -13.177957 -2.371658 -3.1929736 -3.4950805 -2.8608942 -0.1949929 3.1797848 0.11033368 -0.8841013 2.57667 2.2096152 4.576137 0.78983355 -1.4489033 3.5899627 4.631157 2.6190414 13.6268635 -0.71768606 4.561195 -1.6553553 -1.6039312 -0.2235392 0.1730744 -4.1960106 -2.0740762 -0.13822249 6.776334 -6.6057763 -3.35502 -3.5992155 3.7456958 -2.4417942 7.6433096 0.8747343 8.069978 -5.3661075 1.2386465 -7.8476844 -0.37209868 1.312176 1.5174952 1.2627915	L-adenosylselenomethionine zwitterion is an organic cation that is the zwitterionic tautomer of L-adenosylselenomethionine arising from shift of the proton from the carboxy group to the amino group; major species at pH 7.3. It is a tautomer of a L-adenosylselenomethionine.
90659295	9.508876 20.814417 7.7666235 -10.18638 6.545617 -25.479265 -5.3466606 17.789371 2.2041957 15.70828 20.381105 -16.266523 0.14733726 5.6846876 5.3528194 -12.372967 5.73834 1.9094955 -33.9052 11.8055105 -22.263088 -20.313456 -18.000547 -21.619081 -17.737986 10.785807 5.0734944 21.39137 -10.628817 -17.918297 -1.6485875 -5.5295796 1.3937562 17.097229 22.129211 11.428775 2.324697 24.513186 -0.77664626 9.284158 -14.222346 -4.6038127 -3.6901412 -8.527195 -20.735577 2.4786706 7.839641 -0.019829929 -5.20273 9.150694 25.83031 0.8442188 16.369528 13.0931425 19.967962 -8.378823 3.1610146 -2.7950854 -8.549276 -12.910263 5.2892017 -15.979425 8.226085 17.785494 -0.8209928 -0.046034276 7.774281 1.3709683 7.2282276 -0.5531095 1.7937331 6.5380707 -21.298985 8.739198 -2.7536094 2.8145535 -19.979925 9.772239 7.3585315 6.591078 -10.859898 -11.969983 -1.0134891 11.153523 3.9936209 -2.9723766 12.28504 9.354921 20.061575 -11.473481 -3.0661678 2.2982721 9.58857 2.895324 -8.699827 0.15178803 15.588885 -2.422967 6.940354 5.835986 11.85699 9.570683 -12.8232 -2.2266073 -7.3435483 -1.4829435 0.9924655 -2.7770293 9.880395 25.501146 -20.149286 -3.1294494 -16.882505 -3.4249036 15.314505 0.97175425 -4.1546855 2.5201278 16.334766 16.897436 24.899952 -2.566218 -25.131676 -1.5537071 14.328639 -30.60274 31.806328 21.061672 -2.345956 24.022478 17.899862 -3.920621 -19.338667 20.366165 27.282637 0.8509848 9.869568 0.20754904 32.016735 16.056662 -2.3754568 -5.6524568 3.8481166 18.86652 30.56119 -28.927647 -6.1028476 30.256058 -24.352726 2.7811737 14.930447 1.5462382 -25.33117 1.8123847 -7.112971 6.280313 19.035145 23.64983 28.473837 -11.51345 -18.64204 4.8776627 -21.43304 -13.994204 12.716403 -12.033026 27.830853 16.233326 -20.889853 2.2523468 7.9629745 16.069796 11.111144 -5.8611484 0.83932596 -6.423326 29.11743 12.017205 -3.3085196 -10.679603 2.9901571 0.30222845 -9.724719 -2.9291263 14.652327 2.1968482 -5.429434 -2.9493716 5.2630734 3.3660364 15.5317 18.37056 2.0323994 -3.4639606 -7.7532864 5.8545494 4.7506466 -0.5612648 -0.59485257 -1.2104006 -12.474223 -11.127363 12.446702 17.960928 3.5085256 0.5911233 3.5609522 -3.3256354 13.669534 13.275628 0.3074053 2.5603352 3.4375765 -1.1715572 0.6597768 9.522906 -6.5629063 4.0856776 16.414505 -1.6925906 -3.9187548 -2.8290625 -12.049153 9.316597 -24.317904 -8.252304 -6.437267 -0.3006541 -2.38068 0.391756 -0.07386407 13.845241 -7.666739 -9.298532 2.6235735 1.7114362 23.068897 -5.9957175 -5.000871 -5.377477 7.333607 -0.9649526 -0.53071284 -8.054799 13.396602 0.23371992 3.6148884 -6.2411036 -5.7091894 3.2902122 17.650589 7.851356 4.947688 0.32591718 -1.772541 6.0872493 8.969577 -21.09717 -7.8858747 -7.4186616 0.6685344 -11.633891 -3.6126785 -5.8304515 8.940789 -3.3452394 6.883564 1.4037552 13.445294 -8.054892 -2.694594 5.0748987 15.618581 1.7264152 21.385965 9.624638 -2.2334015 -14.070658 3.3915358 1.2320803 -0.6803146 -5.526774 -10.449747 -0.3066175 16.568953 -5.584641 1.2162269 -9.080962 10.637998 -2.2871256 20.777248 1.7388482 16.27512 -6.6563993 6.331772 -18.715115 -0.38160497 9.39186 7.3032227 10.085486	(5Z)-3-oxotetradecenoyl-CoA(4-) is a 3-oxo-fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (5Z)-3-oxotetradecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (5Z)-3-oxotetradecenoyl-CoA.
20401	-2.8029795 2.1069682 -1.5143702 -0.5792756 -0.13509655 -5.085809 -2.8724096 1.1871536 -0.49142665 -0.09247862 2.5967479 -4.683447 1.2254481 6.462291 3.4612997 -0.64032316 2.0667078 0.31573898 -6.0571833 4.6145325 -2.969806 -2.3174174 1.3101034 -4.557099 -0.5850298 -1.1861202 -1.0093855 4.479963 -2.4465833 -2.4603548 -0.47761515 -0.98592365 3.17385 4.051086 0.4643362 4.1261864 0.37812766 2.0354185 0.62131023 0.6467424 -0.32799572 3.1234875 -0.3722792 -3.9968033 0.88148385 -1.9967959 4.809889 -2.103239 0.6172229 2.4904737 4.048275 -1.220238 1.3866322 2.6761608 -0.31765336 -0.7059271 -2.6942453 -3.0504365 -2.6784515 -0.43848008 -2.0949104 -0.47357523 -1.4819002 1.9387939 -1.8781955 0.19633707 -0.48180792 1.260607 0.07041189 1.3338374 2.0616293 1.5356526 -1.3288676 -0.4557957 -2.2055633 -1.5451982 -4.5457625 4.490315 4.170982 5.32179 1.077617 -3.1482854 0.42906505 0.21121305 -0.13444869 -0.93441695 -1.2314614 -0.71800494 4.116848 -1.7545377 -2.0165393 -2.396168 0.09847927 1.4189981 1.6328582 1.0498285 0.6657495 -0.9570894 -3.3531764 0.077689275 -1.8579444 -3.5113115 -3.9713042 -1.7162313 2.1376526 0.5414326 0.61595464 -4.3761744 -0.06879103 1.8001821 -1.0484334 -2.4769855 -2.993857 -1.2101674 4.5530033 -2.226089 2.7328587 0.48597673 1.2252146 3.7338989 1.9079288 -0.5667437 -3.737597 -1.8700805 4.9537964 -3.878738 4.4144144 3.2109914 -1.17287 1.3576449 2.9300928 0.7967945 -6.082885 1.0463324 5.782241 2.9672987 -1.2033519 -2.3405328 3.2028518 5.379935 -2.5138738 -1.3814498 -1.2692674 2.3882031 6.6481886 -4.071409 -1.2323897 0.7906563 -3.2436361 2.3386247 4.344353 -1.3105139 -9.029964 0.9138459 -0.3422856 0.6637849 4.213265 -0.26958713 1.4231244 -5.219105 -2.1845334 -0.2335033 -1.9588271 -1.7263486 4.544679 -4.081686 5.6374364 3.0936725 -2.5745459 -1.7083387 0.09635855 -0.63319385 3.58892 -1.4044255 2.484108 -1.6330976 3.015284 1.5879946 -1.928263 0.68079907 4.466909 -1.226981 -3.4819431 -0.77648807 3.535349 -1.9648626 -5.0937724 1.9471389 -0.3643127 0.056067456 4.9963603 -1.2568585 0.7843394 -0.84806263 -3.884967 -0.6587956 3.2629244 -1.7578323 -0.8069263 -1.6945219 0.34826112 -4.3931475 1.9312683 2.2375576 -0.6870155 1.4044284 0.71493185 -0.9015481 3.9666834 2.9284704 -1.2909472 4.3678484 0.45786333 0.16876028 5.298678 0.6428091 -1.4952332 2.1582916 0.12781623 -1.5777905 1.4541578 -4.540442 -5.3779497 -1.3319798 -4.9674964 -0.273341 3.087335 -0.99048454 0.9908126 -2.961191 1.500813 6.0665307 0.10211691 -2.4903405 -1.6460309 0.089420386 -0.4184139 0.50741565 0.5823403 -0.34944558 1.4333278 -3.2987194 -2.1802576 -0.1459858 -0.6091048 -2.6934335 2.9864788 0.48107246 -2.1728065 1.3444697 2.0003684 2.6353338 2.6564658 -0.29188034 -3.0124826 0.40077636 2.117686 -3.5780926 1.3832797 -3.3665302 -1.04144 -2.9472163 -4.2201877 2.282673 -5.581121 0.37436226 -0.82619053 0.35180613 0.46146515 1.3265991 1.3888488 -1.1037058 1.1786993 6.1551228 5.9652634 -2.3259788 2.582793 2.7815437 0.5479747 -1.3032113 -5.070483 -3.8158262 -3.025388 4.057443 2.8978503 -2.9612262 2.3045478 -0.660255 3.4281948 -1.0894401 1.5883589 0.047930125 5.3641043 -2.4778194 1.0285566 -2.5272589 -0.100135826 -0.6869272 2.2000034 3.491018	5-methoxyindole-2-carboxylic acid is an indolecarboxylic acid that is indole-2-carboxylic acid carrying an additional methoxy substituent at position 5. It has a role as a plant metabolite, a hypoglycemic agent and an EC 1.8.1.4 (dihydrolipoyl dehydrogenase) inhibitor. It is an indolecarboxylic acid and an aromatic ether.
5281626	-2.4021232 1.6391597 -2.0182967 -2.4811718 0.6416724 -7.3906403 -4.16292 3.2869837 0.5858459 0.7568431 6.374265 -7.6091337 0.2721869 10.67835 7.3080606 -0.17739172 6.401284 0.1734434 -11.766399 4.0182023 -3.8052218 -6.53666 0.6863431 -5.13132 3.15451 -1.0945479 -0.31563056 7.1080656 -2.770041 -1.7277292 -1.0204256 -1.2071128 4.3716474 3.1578505 1.037645 3.0731938 0.75648946 1.6532879 1.3493499 -2.0180526 -1.0176878 0.3484301 -0.89744234 -6.7151446 2.3749218 -0.9064352 7.6548924 -2.8842454 2.2702742 8.068287 5.26588 0.39532107 2.178976 4.0458884 -2.3051982 2.4575918 -7.067256 -4.4516788 -2.574571 -1.6542499 -2.582961 -2.6427178 -1.0942839 0.5880418 -0.9667774 -1.3196361 1.3182318 2.9852061 -1.3401306 4.754699 3.719565 -2.4151342 -0.22941934 0.9646059 -2.7279427 -5.4480314 -5.849323 10.036498 7.9334607 6.5633636 1.1877465 -4.512225 -0.089725524 -0.20827837 0.8244291 -1.0211003 -0.55518246 -2.2862148 8.778785 -3.9178429 -0.5444619 -6.1697655 -0.90201783 -0.14424042 2.0026417 1.168801 1.6457769 0.5331069 -5.200423 0.42874932 -0.28074244 -7.072919 -7.5863953 -1.2627561 5.933259 1.4972534 -0.18826544 -3.1195421 2.6859088 -3.4364507 -5.1754165 -0.72835004 -1.4602662 0.45975864 7.406162 -4.6345057 0.5809544 -2.862656 3.056118 7.6584277 4.0821652 0.92431515 -5.897288 -3.3529675 6.8568816 -5.290497 3.9139566 5.1736307 -5.1902905 2.1317415 1.9840839 1.6555436 -7.0308948 -0.04191273 10.185829 5.680998 -2.1706367 -4.1792984 3.5789707 8.070662 -2.8612344 -3.0338504 -1.7506983 6.102189 9.662428 -5.003982 -0.6513363 0.6285713 -5.8239727 -0.50458395 7.6735954 -2.541709 -13.325899 2.780981 -4.515131 2.9162889 6.0430727 1.6209215 -1.2851876 -7.1939774 -2.318076 0.7653515 -0.71596307 -4.2136254 8.777797 -3.0941777 10.663288 3.7682724 -2.004004 -5.079719 -0.4869611 3.0735912 6.0139933 -2.5009518 1.0709715 -0.13445383 3.525573 0.057870418 -3.3964975 4.115283 4.1622324 -2.9650717 -9.055569 -3.1061885 3.179775 -2.417427 -4.893619 3.1658514 -0.09193426 2.129585 5.006255 -0.5629733 0.37427086 1.2462884 -7.4538593 -0.33317566 3.63968 -2.4809794 -2.7311184 -2.4626052 1.3260624 -8.210955 2.0624032 3.07591 -1.864753 -1.1132722 -0.87428963 -2.5296385 4.5079656 1.672153 -2.2177265 5.4792395 -0.5130199 -0.48154822 3.1303332 0.77827 -1.1269989 4.441604 -2.1111426 -4.167678 1.0195554 -7.162652 -4.278821 -1.988463 -4.9978166 -2.2529724 6.806 -2.524051 2.014238 -5.603988 4.688907 7.8625164 2.609596 -1.0437752 -4.6474586 -0.77727365 -2.0924332 1.6165519 -0.2965948 -3.5470023 1.1704614 -5.8080273 -5.1793704 0.09374733 3.0058553 -1.3359482 2.7083325 -0.41341606 -1.9774921 2.0169244 1.8109981 5.651056 2.3935077 0.9816074 -3.7741802 -1.1628367 2.3907123 -6.524121 1.6221917 -5.8767476 0.354816 -5.3705077 -4.633781 4.5121613 -7.2336493 0.18936378 -0.19591776 0.44649482 1.3294926 5.262927 4.981418 -3.0964036 -1.1767963 10.637207 8.035674 -1.1629355 4.602878 4.6958055 2.3039126 -1.470033 -8.334737 -6.0097294 -4.5616193 5.2976565 5.2726355 -5.8297553 2.3313255 0.16384187 7.646625 2.6390734 0.42072308 0.42940074 6.531433 -1.2876004 1.5195321 -3.9298587 3.2300248 -2.936315 3.1344426 2.475518	Bellidin is a member of the class of xanthones that is xanthone which is substituted by hydroxy groups at positions 1, 3, 5, and 8. A natural product found particularly in Iris nigricans and Gentiana campestris. It has a role as a metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a mutagen, an antioxidant and a radical scavenger. It is a member of xanthones and a tetrol. It derives from a xanthone.
14475217	-3.6706977 4.6696563 -2.469184 -6.991476 2.5217142 -8.432501 -6.906107 3.9454148 -4.371504 2.0792007 7.3751235 -6.323835 1.0803541 4.3216453 4.767092 -3.9886594 0.49744165 -0.740538 -9.848865 5.3812766 -9.046472 -3.440652 -0.8074963 -7.0158043 -1.2476817 -0.7963271 2.4736238 7.224548 -5.4651423 -5.286258 -0.011239804 -2.2977467 1.5588331 6.444395 0.6099855 7.673152 2.0933332 3.9732578 0.71283424 1.4291496 -3.0025263 1.2783093 0.9647092 -2.0189643 -4.236937 -3.4559875 8.957741 -4.1830783 -2.3827279 7.5779657 6.9640417 2.6021388 5.865755 3.6469064 -0.2677014 0.50275564 -1.382011 0.2663331 -5.864554 -2.6252787 2.1649468 -1.2800534 2.394685 1.9261794 -4.8148155 3.7687292 1.8931098 2.3064387 -1.0826416 1.5783069 0.5718828 3.0676866 -5.1081047 0.27392295 -5.171191 0.67160594 -7.0635324 5.2281327 6.949834 10.315405 0.7093164 -2.4073927 -0.15226594 3.1745474 -0.19083536 -2.505693 -0.57180655 -0.36213416 9.97437 -1.445379 -4.3135676 -5.3492246 -3.332926 3.5804708 1.1191725 2.1608365 3.4114285 0.5608305 -7.574129 2.933951 -2.7483966 -2.0969932 -6.5071206 -1.7853792 2.3940306 -1.6012837 -2.092628 -4.7059503 0.4738686 4.2044225 -8.7690115 -4.885764 -4.203432 -3.6429765 4.480625 -4.0223994 4.14052 5.720138 -0.2062474 9.639271 3.6148155 -3.0805502 -5.9978733 -2.6873257 9.317684 -6.475183 10.898166 5.650428 0.18603067 3.0211947 8.13265 0.737532 -7.7051506 5.6281877 6.358527 1.2228336 -1.8303316 -7.2417803 6.3303175 6.1980824 -3.4770696 -2.3111632 0.117016755 2.9983602 10.318332 -10.309949 -3.9044726 3.9952204 -8.549515 0.23754907 9.401962 -5.5277753 -8.412107 1.5389174 -0.84019256 -2.9106424 3.9488814 -0.43359554 3.1633513 -7.261728 -2.3375053 -0.876156 -7.69034 -2.557842 5.568274 -5.4176207 10.563177 3.4371133 -4.931017 -4.2652926 -0.3586635 -1.0823413 7.57811 -0.889223 1.9554029 -4.5240226 6.422202 3.9804807 -7.307576 -3.8313363 6.7658005 1.604383 -3.5484338 1.3563823 5.38555 2.474928 -4.752314 4.422783 -1.2739826 1.9778798 11.05708 0.3570773 1.1683123 -2.0244608 -2.79649 -4.308805 2.8587263 0.01020138 0.97952753 -2.7006464 0.2352267 -11.218211 3.4143312 5.8191314 -2.4052577 4.417474 1.4408431 1.4356787 8.106078 6.3040814 -2.2726698 6.8511577 1.6592158 4.054494 4.317333 3.3482394 -4.0702944 3.1980345 -2.4261818 -0.89137614 1.404247 -7.9202595 -10.184136 -1.4583256 -5.6784534 0.48665756 7.017845 -1.6417514 1.5243503 -0.87952995 -1.925286 10.222242 -0.54714066 -3.6996803 -0.017256513 2.8825479 -0.6163455 0.97729737 1.0526873 1.1958759 1.1739075 -3.4925644 -2.331262 -0.9684061 0.18149406 -0.9113138 6.1546035 -0.9253717 -5.261911 2.2031274 2.648636 6.167878 7.1422477 -0.37127927 -8.180982 -0.9600503 5.177903 -3.4602146 1.8389103 -4.167346 -0.0025806874 -2.9852643 -3.2594543 5.00624 -4.7396226 -0.9194139 -0.8743268 4.4046907 2.7586133 4.1362467 2.14318 -2.198792 2.483282 8.674341 12.472768 -6.885008 3.1843264 4.9812937 2.6496525 0.59008205 -8.24539 -5.8771753 -3.594372 9.402597 9.290582 -3.8301044 4.5967283 -0.9221667 5.102423 -2.4612281 7.851234 -0.88511956 7.120166 -4.362292 0.10253792 -6.3873477 -0.32956138 2.698364 2.0129316 2.9847023	Hydroxy torasemide is an aromatic primary alcohol resulting from the hydroxylation of the 3'-methyl group of the phenyl ring of torasemide. It is a metabolite of torasemide. It has a role as a drug metabolite and a human xenobiotic metabolite. It is a N-sulfonylurea, an aminopyridine, a secondary amino compound and an aromatic primary alcohol. It derives from a torasemide.
5281762	1.3496523 5.8229775 -1.8098313 -3.4024239 -1.4117439 -10.965027 -4.655174 2.794795 1.2882185 4.48816 5.496521 -6.075934 1.7861786 7.745199 5.3494005 -0.5271364 5.521462 -0.9259306 -12.090122 8.167921 -4.3724236 -9.1569605 -2.5503047 -7.0783553 -2.5817232 -0.14696276 3.3551083 9.000436 -2.350624 -4.2274632 -0.25805476 -2.0704515 2.5601046 4.9314113 6.8995957 2.8489325 2.166587 4.5283604 0.94144416 1.5107065 -4.4585767 4.236191 2.172113 -3.4805274 0.19716011 -1.6406791 4.1458044 -1.7609742 -1.7297171 7.499257 7.783672 -1.1816168 2.1756613 2.0760736 2.6422758 0.86427903 -5.8314533 0.8300678 -0.9211963 -0.2537541 0.50871956 -3.260034 -1.6504264 4.3456807 -3.9998534 1.356539 1.4570196 3.1950753 0.0033874065 -1.217212 4.0598383 1.9021398 -4.6981564 0.28200477 -2.10058 -5.244532 -9.997269 9.05814 6.1121526 7.7611065 -2.0087368 -5.212094 -0.3021356 2.0738502 1.5084465 -3.754767 -1.3497096 -1.7465193 8.502367 -3.8962219 -0.39851335 -3.7078705 0.6329963 2.9030774 0.092830285 -1.1141369 3.4840405 -1.3488994 -6.9233146 -1.8182715 3.1147168 -5.253706 -8.833219 -1.5255144 4.8254356 1.6753807 -1.4556307 -4.652717 0.60681456 -0.18182567 -3.009652 -0.5566939 -1.8950713 -1.8546585 7.798378 -4.7437363 1.2498645 3.4664037 4.4277353 6.87231 5.153539 -1.661865 -4.7828646 -4.1235404 6.536647 -8.764891 8.219565 6.4704075 -6.0882683 3.4201171 3.3467495 2.599556 -9.630102 2.4783013 11.647241 4.825156 0.213749 -3.8777812 7.592 8.876975 -1.795608 0.36655512 -0.6254507 2.7695334 10.678433 -9.090943 -3.9608073 4.3492117 -5.462153 1.9976003 5.92099 -2.1623023 -10.444858 2.6612265 0.1955175 2.623776 8.057831 3.2029374 5.0269823 -5.691662 -8.31823 1.026658 -1.3047314 -1.9346509 4.846748 -3.5453439 12.749712 5.2569313 -6.2713723 -3.1316326 1.567174 5.034407 5.579935 1.1430483 0.36109087 0.56017876 5.6055627 4.4557242 -3.073751 2.4372797 3.6207488 -2.4069657 -10.054749 -2.5095325 2.773649 -3.2335765 -5.163809 -1.2932836 -0.6742191 1.375283 6.3733163 2.097882 2.607099 1.4095681 -2.906118 2.9987545 6.8571324 -1.192201 0.8499898 0.93804884 0.12692119 -5.8241167 3.3946836 5.787498 0.358409 -0.34956545 2.4191353 -3.1303933 5.928802 3.808361 0.36002278 3.873201 0.038305223 -2.3616543 2.5411835 1.6680927 -2.8556728 -1.1401091 2.38208 -4.8294306 0.9318589 -1.8527452 -6.947377 3.3700624 -5.237187 -2.5533204 -1.2797076 2.008581 1.2235827 -1.5787219 4.9414845 7.302183 2.3329468 -2.0615318 -3.0490649 -0.061143264 1.3789756 -0.22991815 -3.9307342 -4.3603516 -2.1241798 -3.937302 -3.2051866 0.7528674 2.3768008 -1.5407608 -0.40585807 -0.516542 -2.9162116 -0.8470495 3.381068 5.78103 -1.3741646 2.0871003 -0.36628667 1.2705272 3.6172867 -7.53003 0.49778152 -1.8227297 -2.6938305 -5.015463 -4.9007473 -0.66891944 -6.48712 -0.5772409 3.704378 1.0134904 2.399566 1.2302074 1.3661181 -0.90249026 0.6690393 7.9521856 5.2635674 0.06203732 1.8607491 2.6083832 2.0686836 0.09487122 -7.162478 -2.4678066 -1.1597528 3.5746193 4.2079926 -6.325382 0.95223 -1.8061635 4.6197624 3.293837 1.1745533 -2.1943955 7.830555 0.101100154 0.0075331405 -7.983702 3.2712307 -3.825772 4.3845787 5.0225797	5-[(E)-caffeoyl]shikimic acid is a carboxylic ester obtained by formal condensation of the carboxy group of (E)-caffeic acid with the 5-hydroxy group of shikimic acid. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid, a member of catechols and a carboxylic ester. It derives from a shikimic acid and a trans-caffeic acid. It is a conjugate acid of a 5-[(E)-caffeoyl]shikimate.
444707	-2.7694902 5.1492662 -4.6022644 1.3732601 -1.4529616 -5.297474 -8.65221 -4.981884 1.9509751 -0.47098655 4.9488907 -3.2385097 -1.9617509 4.1171026 -0.7370695 3.128556 6.8827386 -0.14402053 -12.243132 5.1495466 -4.5358815 -7.5103016 -1.428831 0.41317284 -3.5916712 0.9342052 -2.829892 6.906936 3.742957 -5.519853 -3.8438087 -5.4995646 6.444443 9.724076 4.0637064 4.5261884 0.68677354 1.6068792 -0.76083505 0.1857215 -4.525164 -2.5341244 6.045386 -5.337463 -2.608274 -3.619721 1.4788707 -5.0006347 -2.7506242 -0.5222985 4.174236 -1.4631286 8.22543 1.3099688 3.6959157 8.920342 -5.833242 0.8423538 -5.4159007 -1.2672665 4.7908306 -0.09192282 -0.90815127 7.8700485 -2.0611346 -0.3750314 4.9634314 7.956968 -0.93380976 1.5971712 -1.7077773 5.7569804 -2.7020266 -2.6699307 1.194612 -2.6189935 3.3651419 4.4111347 7.6468143 7.787702 3.1471665 -2.674625 0.5982254 3.9590473 -1.3833252 -4.504789 2.806821 2.670825 7.740262 -1.5524306 1.0946977 -1.4664899 1.0797522 2.3380804 -5.549483 7.6764746 -2.0367413 4.023942 -5.6606894 -1.5605676 5.4956484 -3.00721 -7.753098 -0.5193478 4.695046 1.7604136 1.0123324 -1.3823867 -5.0259423 7.5350018 -2.2101164 -4.606735 -0.46626025 -5.965721 3.8381486 -1.6512405 1.6098322 1.5318713 0.12687731 2.0246303 1.0546154 -7.4776354 -5.7416325 -1.9072104 4.1614723 -3.3629146 7.4314275 0.23283108 -0.10945567 4.0201616 1.5481755 -2.9541862 -8.526511 8.433825 9.827098 4.372568 3.9004095 0.6922642 4.771231 2.352671 2.9865777 -0.6551837 0.46664834 -1.530525 3.07281 -4.8970447 -5.993022 6.640495 -3.1206162 -4.044893 0.7291076 -1.8990408 -5.867772 -0.04259585 3.4469163 -1.8104061 8.585681 -0.94017565 -2.8043332 -1.4683211 -0.11801661 0.80383325 -7.2986584 -1.2378222 -4.6368465 -4.6620603 14.45278 3.6861563 -9.519246 -4.1627707 -3.648016 1.7352195 7.0425944 -3.7192166 2.2468138 -8.232247 2.1503904 -2.2344584 -1.5078433 2.96351 -0.16071771 3.3445654 -5.2925935 -4.9465437 4.732537 -0.54635954 -9.74762 6.6436744 1.9318922 -1.7619002 10.108745 2.0549467 1.1724578 -1.789176 0.60903 -0.15528342 7.130068 -6.073063 -1.1030517 -0.22805047 2.2514307 -5.8372927 2.53843 2.6861963 3.0855346 2.8943791 2.5203815 -3.3737037 3.4076853 -0.3903603 -3.3999388 5.877478 4.2186136 -1.9070511 5.126447 -0.3485751 -3.0875661 -1.4864192 -3.84207 2.7379708 5.5577946 -11.071929 -2.1515775 0.12929744 -1.8701344 -3.895525 1.1567751 -10.296516 4.229526 -1.6816164 4.6421995 4.0263534 5.2867584 0.20926553 0.5877139 2.3571332 3.0654044 -0.718079 -4.982492 1.9053429 -3.0977254 -2.8645859 -2.8431103 6.4632263 -6.4961247 -5.188821 4.4214473 2.3776312 -6.039899 -5.825482 3.1478298 2.5850153 -1.9107026 -1.0274663 -3.4553022 0.33640474 4.0220876 2.366508 2.8150704 -0.7870438 -1.1230063 1.0385405 -2.1830997 1.3593332 -4.140443 -5.218658 0.52631867 0.9350162 1.251963 -0.4680875 3.6929553 -5.210227 -0.13651295 7.718265 9.301614 -5.1877193 0.39105946 6.918955 -5.6513796 -2.870754 -9.557442 -4.7479143 -1.9350991 5.2376013 -0.997137 1.3244115 -4.142361 0.17161644 1.0141634 -1.1673759 1.7946855 2.5347784 5.479803 -4.1097436 3.9328303 -1.610949 5.3603067 6.6755958 0.35307425 1.4619415	1,7,8,9,10,10-hexachloro-4-methyl-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione is an organic heterotricyclic compound arising from formal [4+2]-cycloaddition of hexachlorocyclopentadiene to N-methylmaleimide. It has a role as an epitope. It is an organochlorine compound, an organic heterotricyclic compound and a bridged compound. It derives from a succinimide.
15983959	4.106978 6.3684916 0.21992435 -6.0160093 -2.034956 -5.8492293 -1.3477666 6.726303 -0.16918245 7.2870903 9.1691265 -4.1382265 2.9476292 3.6980228 3.0305672 -7.105145 2.535175 0.63219845 -11.14825 -2.3077197 -3.216037 -6.9571633 -6.3055096 -6.6135745 -6.5234637 -0.676839 1.1956921 12.371701 -5.0809035 -5.690059 -2.8104832 -0.8007133 1.4270909 2.1766706 9.888642 4.460658 1.39767 5.6152973 -0.7145962 -0.755692 0.7997637 -0.8834542 -1.0795531 -8.08805 -7.3251953 3.9987254 3.0473497 -0.3120252 -1.9998128 0.80651116 10.833534 -4.713811 8.144178 7.4882064 7.693185 -3.7795317 -2.6676803 -3.8107471 -5.202394 -6.454042 5.381184 -5.050871 1.8347161 8.830259 -2.068588 3.593468 3.6704266 -3.5240905 7.880245 -1.1631612 3.9269497 4.901351 -11.539498 2.3886483 -2.1439452 0.9697844 -8.992363 2.3767908 3.3531477 -3.7509193 -4.6084433 -2.7618895 -3.5178463 0.5992211 0.21532464 -0.11483323 4.911627 0.44455153 6.449929 -1.1466726 -1.8682183 2.2705493 7.1438184 -0.032910913 -3.708308 1.2633561 9.262327 -1.075711 5.7106013 -1.1077888 6.024088 1.4720132 -6.620992 -3.6766064 -6.217631 1.2153836 -0.500525 -3.4444156 6.5650043 6.5718904 -6.327227 -0.304694 -8.050706 -0.76898605 2.6305792 -0.6369345 -3.712648 -0.26233485 5.9281325 7.7597294 10.155799 0.49278045 -0.42712864 3.6283808 2.5870662 -14.123527 9.906059 9.6378355 -0.10591642 9.075376 4.9949613 -0.4977466 -9.58343 6.1758137 9.255722 -0.59281325 4.2187696 2.578613 15.813234 7.6643133 -3.7322001 -0.8403547 -3.0411975 6.782308 7.9512334 -18.43201 0.027973294 7.7161508 -11.191138 2.2349706 -1.4674308 1.5949814 -14.255765 2.074266 4.2382874 0.40092126 6.4363484 12.284279 12.673536 -4.688511 -10.450762 4.4143524 -5.697742 -7.0188494 3.0660567 -3.4457488 3.6086936 7.038129 -9.747906 1.734316 6.1327705 11.135704 0.6048354 0.6943144 -5.587173 -4.4658756 12.3627615 7.940302 1.292177 -4.719354 -1.562711 1.5473325 -7.0269537 -2.1712089 4.7294517 1.2849083 -2.0004044 -0.116567306 1.0105373 0.7470536 1.1023321 12.868597 4.2407193 -2.3296006 -1.9629138 0.89413625 7.028498 -0.8434826 -2.1140735 3.1275437 -5.165742 -1.4277236 5.7715917 7.655097 1.4952945 0.7411525 1.595717 -1.8645504 4.975852 4.415504 -5.142802 1.022917 -1.1688466 -5.8838153 0.62810457 -1.7471892 2.9488325 0.74796784 10.097388 0.2951421 -2.06624 5.08025 -5.817257 4.2055416 -8.797713 0.9218865 -2.536373 1.1186213 -1.1222295 1.154239 -0.13918927 4.822384 -2.8762672 -4.690064 2.825302 -0.44145018 5.4750133 -6.5883303 -3.6855736 -6.5080557 1.2679138 3.4936717 0.79109615 -5.6964836 2.532199 2.633807 -0.30719513 1.1647894 -0.75344664 4.950688 2.3137703 -0.38074887 1.9368939 0.27018973 1.5440638 -0.7191571 2.5727904 -6.73402 -2.1334193 -1.9756633 -0.61392134 -6.7955313 -1.8873467 -1.7872632 2.7640316 3.3907468 1.6657286 2.6269631 3.8859925 -3.0350437 -3.1311388 0.4396843 6.484374 -0.3482125 4.1030674 6.6747074 0.42432195 -4.0435305 3.3493137 2.2058663 -4.2002406 3.500408 -8.758294 -2.0891473 5.75469 -3.6458735 0.34292722 -3.0629194 6.65762 4.3048186 8.664322 3.173615 4.370967 -0.096327655 1.0872574 -4.9866185 -2.4672372 5.440758 3.4276373 4.110093	2-trans,6-trans-farnesyl diphosphate(3-) is an organophosphate oxoanion that is the trianion obtained by removal of the three protons from the diphosphate group of 2-trans,6-trans-farnesyl diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-trans,6-trans-farnesyl diphosphate.
13942922	-3.3971963 4.797922 -3.9836595 -4.317334 1.1762646 -11.645156 -5.5159063 3.1778095 -6.534335 2.8331888 6.7790112 -9.50241 1.2253933 3.8562944 1.7821518 -0.16197096 1.5265448 0.9620017 -10.499896 6.8030024 -7.509532 -6.9556966 -1.3643124 -9.513509 1.4585336 -0.36353835 1.0313964 6.870076 -4.0103207 -5.974221 -0.58823335 -4.5683985 4.0657043 5.5374556 0.84679717 4.8348403 0.9928463 2.0867243 -1.8333538 4.0635734 -5.0397015 3.940452 3.3686278 -1.6499009 -4.645064 -2.2942095 7.428878 -1.7594501 -2.8932452 5.4369206 8.302333 3.0174084 1.2417847 1.8127829 -2.0234306 -0.107982844 -3.1830838 -2.3303428 -3.047113 -1.2234111 -3.0189388 -1.5815744 2.1867309 2.7401743 -4.0219803 3.349663 2.362035 1.0892788 -2.9951231 4.17919 1.4614561 5.8186436 -3.1553504 0.5135538 -3.6572013 -3.9198732 -6.505409 6.6565065 6.754777 8.408129 -2.1520116 -6.767649 -0.38921046 2.6143653 0.9034557 -5.168081 2.3447468 0.44410163 11.183409 -2.1973705 -1.7854893 -7.6602235 -2.424816 6.04537 -2.4608164 4.1046987 0.021445692 -1.0174125 -10.17512 -0.006450519 1.6393585 -3.7989445 -8.897767 -4.867368 7.5214753 -1.3250866 -3.5521533 -3.4514275 -1.6261973 3.2113466 -4.4809313 -7.298958 -6.1009293 -0.7838081 8.688858 -5.9862566 6.292386 2.3347511 2.0305007 6.1238985 -0.67605805 -1.944007 -8.010277 -2.762729 8.646243 -6.0599856 7.8837075 10.632428 -0.982735 0.97782004 6.791753 3.3493483 -10.319573 4.004868 9.029138 1.4769421 -2.5645826 -4.0502787 6.147877 2.3360574 -1.26791 -1.6487002 1.2079895 5.7619476 14.93239 -7.526316 -1.8592294 5.613806 -6.7290154 0.90706116 8.857809 -5.1334276 -11.627608 2.5976982 -1.0007788 0.62242675 8.1689625 1.4055058 0.94522226 -8.108348 -4.2276506 -1.8514669 -6.222982 -3.779814 3.865151 -6.878383 17.118057 5.076767 -4.760942 -6.766796 -3.2501776 0.917763 9.70358 -0.17107838 2.399742 -4.932697 8.65814 3.5224621 -8.722874 -1.5226061 8.28162 -2.1935499 -8.870131 -1.5925181 5.8340993 0.44806045 -5.8996553 1.218108 0.46384984 2.4594934 10.578915 -0.55489403 2.3553414 -3.6127324 -7.784594 0.55044496 5.710929 0.8906466 -1.2022157 -1.9762089 -1.9543967 -11.142898 2.7709823 4.144733 1.885401 -0.11326963 3.045283 -2.2220457 7.410065 3.9857621 3.3650568 4.0760527 1.5296049 3.418506 4.7633753 3.6640446 -6.101866 1.4424509 -0.3109327 -3.808878 3.7181354 -6.712005 -7.7597303 -2.719017 -12.066828 0.15120403 3.1199944 -0.8766519 -5.4406123 0.78738487 2.2095318 10.156489 -0.7068246 -2.1426237 -2.2899032 1.356886 -2.2916248 1.1816334 0.3293676 -2.8208852 1.3869486 -4.7993355 -3.2056034 -0.39184785 0.5456226 -4.7693753 1.0748781 -0.09018094 -6.712757 2.4637957 6.245283 9.39352 0.41427588 2.2164905 -7.4216895 1.6500298 5.3539505 -6.100563 1.5078185 -4.0556717 -2.1373575 -5.1857696 -5.9095707 1.4328636 -6.576379 -2.0953245 0.4610693 3.7056775 4.62009 2.9748592 1.8651891 -2.676398 -1.1690067 8.856698 12.000599 -5.292981 1.1964737 2.8342009 -2.4063418 -1.0077437 -9.992821 -8.077411 -4.305747 7.649324 6.286368 -4.565648 3.6464944 1.6309986 6.2390885 -0.19251768 5.6897173 -2.9953127 8.789316 -4.734202 -0.6280066 -8.937996 2.294305 -1.0291424 2.8948839 4.579752	Nocardicin G is a monobactam obtained by formal condensation of the carboxy group of (2R)-amino(4-hydroxyphenyl)acetic acid with the amino group of (2R)-[(3S)-3-amino-2-oxoazetidin-1-yl](4-hydroxyphenyl)acetic acid It has a role as a bacterial metabolite. It is a monobactam, a polyphenol, an oxo monocarboxylic acid and a secondary amino compound. It is a tautomer of a nocardicin G zwitterion.
12209	0.93916106 1.5046157 0.14222254 -2.5517464 -1.6568072 -2.3410487 -1.888807 0.20139492 -0.7454804 1.2122757 2.4004562 -2.0760422 1.0713737 0.59451014 -0.4984692 -1.1795794 -0.17495261 -0.6894243 -3.4615407 0.05186051 -1.349674 -1.381403 -0.48329842 -2.0912962 -1.901402 -1.3008659 0.18193275 3.8547597 -1.2623316 -2.350501 0.86759955 -2.1524534 -2.4040747 1.5645324 2.8891149 1.1849002 -1.0278436 1.8672968 0.46211606 0.5068987 0.1457859 0.8225695 -0.6775443 -2.5992143 -1.8639364 -0.8935633 -0.1267058 1.460092 0.817828 2.9560134 2.4378302 -0.04072614 0.77823937 1.960056 1.1336098 -0.92302835 0.772761 -0.1975345 -0.93868566 -1.2762858 -0.65704453 -2.6995842 1.4321132 4.2342024 -0.7832421 1.319899 2.392808 -0.60463476 1.2569697 0.6311897 -0.44020772 1.0638322 -3.2929275 0.0044372827 -0.96072614 -0.33229658 -2.8039002 2.4309595 0.9892969 1.7508729 -1.9730154 0.7119618 -0.7792582 2.6506376 1.3620381 -1.3727331 1.2995565 0.3672676 4.805277 -1.2232752 -0.32370776 0.43683702 -0.010387659 0.3282913 -0.36843652 1.6664189 1.4668295 1.0467561 0.66474295 0.20093924 1.1611812 -0.43408048 -1.1343728 -0.49165428 -2.0092967 0.12572598 -0.7528346 -0.6303693 -0.94592506 2.1284053 -0.6846784 -1.7832639 -3.3060873 -0.64550537 0.88196886 0.31133014 -0.29746953 2.4696467 1.3670518 2.1848114 1.5527961 0.49405587 -0.4168161 0.11213476 0.89010966 -3.9159358 3.1962955 3.6187472 0.758616 1.9005119 3.248454 -0.48595518 -3.560857 2.636651 2.2216637 0.56468433 -0.1602647 1.5729895 4.888778 1.3916401 -2.0222182 -0.5906883 -2.3423455 0.7418102 2.736833 -5.8297806 -0.67878544 2.0524256 -1.7858012 0.35209882 -0.8821793 0.11471899 -3.8462186 1.786946 0.9475447 -0.8048406 1.5090638 2.7540257 3.9980857 -1.5253234 -3.561356 0.44730958 -1.1986142 -3.2389503 0.5631095 -0.47483885 3.3371956 3.0276268 -3.4136817 1.179291 1.8413103 4.3446593 -0.3068332 1.7982738 -1.8490603 -1.2324035 3.8333564 3.8149343 -2.8921123 -4.0179644 0.5376029 0.5575058 -2.2489376 0.899143 1.4027457 0.5783505 -1.3347816 1.8590524 0.31875935 1.8562413 0.82851696 3.656379 0.4131741 -0.746894 1.546556 -1.1474636 1.9316887 1.3176154 0.63314974 1.1022142 -1.108257 -0.14735965 0.78372955 2.9472096 -0.7685306 -0.39620197 1.0784487 0.27542794 0.8735262 1.1658666 -0.63266784 -1.4947367 0.19103399 -1.453409 -0.16023952 1.6816941 -0.35989812 -0.75789726 2.1689124 0.84402555 -0.7347154 1.2165362 -2.3832457 1.8257465 -4.126224 0.90859395 -1.2711854 1.6814222 -1.2225732 1.6083267 1.31884 1.3427621 -0.8371406 -2.2060382 2.081147 0.8810222 2.3073177 -0.5687636 -1.7197264 -1.3513166 -0.566601 2.14139 1.806993 -0.76284087 0.7925326 0.3067642 0.15015852 0.013120681 -1.1760135 0.22628888 1.031659 0.43024766 0.0084354095 -0.28695625 -0.10113505 -1.1222023 0.19720791 -0.5681035 -0.18918827 0.37285113 0.95485514 -0.65693843 -0.8188549 -1.2559317 1.1558049 1.0973642 -0.04232864 0.37148732 1.8877261 -0.8466523 0.15772353 -2.156189 0.4891756 1.0619293 1.8451501 0.84859693 -0.2614438 -0.19531655 1.7316201 0.129821 -2.2302425 0.8129456 -0.5665939 1.4898713 2.618396 0.40668166 0.4335937 -1.0069232 1.7175521 1.2172315 3.8403869 1.111334 3.104951 -2.4436004 0.12463535 -3.9666579 -0.8219768 0.0039018914 0.22352791 1.7011197	2-methylbutyl acetate is the acetate ester of 2-methylbutan-1-ol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It derives from a 2-methylbutan-1-ol.
72193649	-4.12839 11.745029 2.4373918 -5.08364 0.55581087 -29.70564 -8.905769 3.535431 7.947565 5.963883 13.873704 -18.387524 -4.505929 23.740936 15.227838 -3.2872632 12.6624155 -4.7773523 -38.770622 17.506481 -9.317947 -19.144165 -5.736887 -15.053614 -6.247686 1.7166824 1.5443324 18.570074 -3.486885 -8.346069 1.4724829 -3.2509623 9.665982 12.707372 16.510494 5.5295067 -0.6773731 10.834706 5.030747 -2.676577 -11.364275 5.417467 -4.2256055 -10.494263 1.914575 -3.6188488 11.292139 -2.1805634 2.2127078 25.570292 16.039173 -2.5163565 10.283282 6.0804167 9.689288 3.129954 -13.50722 0.7581953 -7.213502 -3.0783708 -2.9866478 -8.971724 -3.966053 7.0843587 -4.6603417 -1.5444591 4.781378 6.5365014 -1.7412918 -1.3284612 7.2988915 1.8843981 -8.503184 5.97103 -4.1102324 -10.788227 -25.328962 26.7844 11.4276285 13.675835 -4.7073836 -13.588365 -3.680137 2.032018 5.036581 -3.1779485 3.4816236 -2.300384 20.666916 -9.9551525 -2.3990545 -11.614643 -0.08109395 1.6720963 3.287993 -2.9778724 9.885573 3.163333 -7.854499 -2.4921103 7.1795173 -11.911551 -21.586079 -3.2604172 14.110983 6.7392597 0.25595745 -6.11851 6.436043 0.33317035 -11.707517 1.9828231 -1.6460149 -4.4007964 23.4888 -13.055749 -2.807753 2.6218207 12.622367 16.734297 15.615508 1.004195 -15.688642 -7.85205 16.007278 -26.747293 19.645893 15.714731 -17.85924 9.396145 3.3497243 4.488924 -20.592922 11.232676 32.821613 13.087985 2.438703 -9.118855 16.73094 22.552288 -10.022753 -2.7277393 1.0897266 10.31399 33.217525 -16.687544 -8.863656 12.883655 -18.635809 2.6968436 20.806583 -2.3580863 -29.44884 6.92251 -6.627396 9.859557 21.625227 8.538171 15.130365 -16.608425 -19.148088 3.1700912 -7.0462046 -6.2020254 20.063492 -7.0850205 38.703583 14.445985 -10.972535 -7.0359054 5.94697 14.070217 15.592883 -5.195735 1.2665504 0.7932979 16.53669 9.944408 -8.773161 5.4083333 -0.8009406 -2.7365074 -22.8125 -6.099659 6.767736 -7.1310587 -6.384277 -2.543786 0.17541969 1.1276815 12.905615 3.214456 3.478677 5.867631 -9.178427 6.3690176 8.34385 -3.008078 -0.50555116 -0.9160085 4.1108565 -12.853747 7.3042793 14.133411 2.7672336 -2.4335883 -4.21382 -3.9729416 8.244346 9.278661 -1.352593 8.150783 -4.3244605 -3.89449 2.3640435 8.3898325 -2.6022928 6.8438716 3.3459098 -10.804982 2.1843581 -12.793681 -10.520076 4.601735 -11.807401 -9.229453 2.8604012 -2.9499314 6.515685 -5.016991 8.3227005 16.799776 6.1970816 -2.1436512 -9.393157 -0.9387854 5.9965477 0.980762 -11.494066 -9.33592 -2.9856267 -12.237319 -8.836957 -1.4076363 10.454568 0.18630055 4.400276 -6.1373186 -6.1227045 1.7821852 4.492614 13.385065 0.9477392 5.62403 -0.0067467466 5.3803883 4.4851584 -20.509413 -4.2332053 -7.4593396 -6.2689157 -12.957456 -6.1496334 5.853839 -10.859542 -1.9526012 5.0302014 4.721031 7.3555326 7.3280344 5.9651017 -4.824362 0.87468076 16.627054 24.53225 9.326027 6.3958282 3.600151 9.404887 2.688425 -13.692499 -11.588479 -7.9709063 9.5836525 15.805327 -12.32644 1.8758904 -5.6067715 19.9641 6.6250796 2.7924361 -2.3761356 23.788054 -3.7923508 7.933585 -16.149439 2.3739197 -7.128988 10.039068 10.159023	7-O-[6-(6-methoxycaffeoyl)glucosyl]isovitexin is a glycosyloxyflavone that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a 6-(6-methoxycaffeoyl)glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a dihydroxyflavone and a glycosyloxyflavone. It derives from an isovitexin and a trans-caffeic acid.
75942	0.1976592 1.4178917 -0.7911262 -4.016984 -0.50995463 -3.1963236 -0.44453526 2.7767274 -2.3968673 1.2410812 1.4502678 -6.038767 -0.03433522 -0.6100663 -1.2493432 -2.3607473 -0.72027 0.6706915 -4.6231546 0.404172 -3.5654283 -2.3005555 -0.8814434 -6.528881 -1.391854 2.801525 0.6451649 5.0864305 -3.079012 -3.2879422 0.31229693 -2.5277472 -0.57118046 4.2268662 3.694528 3.53672 -2.6567402 6.069633 -1.7858183 4.255355 -1.2131319 -3.2760632 -0.40150714 -1.5708706 -6.4975133 -0.5215953 -0.68675864 1.6572655 0.10092148 3.991693 3.2552643 1.5120461 2.6157053 3.6528077 1.9165267 -2.7502458 1.339538 -0.9986502 0.22595474 -2.398958 -1.1347232 -6.256122 1.9343574 6.909919 1.0589756 0.6590193 1.1279663 0.6214419 1.311449 -1.2475661 0.20944121 1.3973184 -3.7169974 1.74284 -1.528253 -1.1183358 -1.5044277 2.881361 1.1688654 2.0388975 -3.1555793 -0.7646126 -0.6873326 3.9208086 1.5653007 -1.4167726 0.9703408 1.62761 6.2845125 -2.864074 -0.21158049 2.863918 2.2015665 -0.06385082 0.15003103 0.76621807 -0.0066913962 0.41610277 0.91637063 3.2253065 2.0894873 1.3402784 -2.6921318 -0.81179 -3.6235354 2.2755933 -0.9967222 0.90192467 0.92391396 4.284002 -2.3975215 1.3136837 -4.789114 -0.9483391 -0.36356068 -0.9587377 0.5699347 2.6479938 1.8874776 5.471161 4.440635 2.6582186 -3.1820626 0.35357395 0.5623326 -6.4728794 4.055115 5.691035 -0.03589009 1.7497314 6.768063 -3.4312613 -3.0332742 1.6764066 2.683488 -1.5112169 1.4874365 2.18353 8.52336 -0.27943492 -4.02296 0.32440925 -0.48395917 3.2810788 5.27427 -8.648218 -3.2422986 4.5474668 -4.1235743 0.69635785 0.723373 -1.4661963 -5.1311336 2.525201 -1.5886178 0.37902683 2.8072891 5.0549974 6.893277 -0.6819221 -5.2389436 1.2571127 -2.4544451 -4.347151 2.2937965 -0.41880608 3.9693751 4.4965553 -2.5425427 2.483084 1.0481995 4.5869164 -0.3095215 1.1441504 -1.6809858 -1.703359 6.4651866 3.82828 -7.0082417 -7.446891 1.9520785 -0.0796427 -2.6154985 1.505337 4.2895546 2.8164349 -2.1409504 1.4152077 2.1503928 5.741887 2.6663547 6.3581266 -1.1743459 -1.6104254 -0.5372297 0.03840086 1.4586004 4.009208 2.8795702 0.46901613 -3.6394417 0.16713329 1.6058109 3.3618917 -0.30034366 -3.7420304 1.5612808 0.22661436 1.0044643 0.7691456 -0.98249614 -0.6679499 0.923341 -4.475344 0.98569185 -0.82102907 -3.9905806 -0.8897282 4.300012 -1.3381147 -1.9905397 2.443052 -3.2661726 2.640171 -9.115979 1.0424767 -2.0488188 1.9048226 -4.2713785 4.030187 0.5820022 1.40215 -3.9249055 -2.6629019 1.370554 0.13707447 5.0567913 0.18761273 -2.0318894 0.12436412 -1.6517005 -0.15973556 1.4262995 -0.5853962 1.9039793 0.5413772 0.8384428 -1.0494305 -2.9153547 1.9583379 3.8462017 -0.4647947 -1.4493244 1.5386652 0.041312292 -1.5588942 3.3877447 -2.6982257 -3.0098176 -1.3357548 0.965381 -3.0796535 -0.87001264 -0.8716149 2.0581605 1.1748523 1.0770234 -3.1139483 3.2198923 -1.9290993 -2.3744168 -2.4026942 1.0785999 2.125518 1.4080851 4.2209764 -1.1877599 -0.85986114 1.788722 -2.7277372 -4.4644203 0.42456076 -0.71092665 -0.877979 4.4340324 1.1222638 -0.21774305 0.12491469 3.7355275 2.373104 5.4314704 0.96260935 3.534305 -1.8298476 -0.11491696 -5.2491336 1.8704302 -0.4114752 2.4801233 3.0888627	10-methylundecanoic acid is a methyl-branched fatty acid that is undecanoic acid substituted by a methyl group at position 10. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a medium-chain fatty acid. It derives from an undecanoic acid.
136226466	-0.41989043 3.0818121 -2.4750667 -0.52377844 -0.47964332 -3.3689106 -1.4892116 1.3182733 -1.3099947 0.8012166 0.3216339 -4.218141 -0.18722817 0.1692924 -1.7322946 -0.23134544 0.19645059 0.40096563 -5.649622 2.6571767 -3.22214 -2.4029186 -2.1239824 -2.3264933 -2.2401175 1.9760188 -0.77862686 0.31842273 -1.0770292 -2.5895996 0.41464633 -0.35875624 2.3504848 3.7240846 3.440895 1.0160165 -1.9143922 1.4760672 0.5537149 1.3652244 -1.07261 0.60144633 -1.4029497 -0.076582156 -3.0599895 0.23614435 -0.42942467 1.3901582 -1.1654731 1.8133531 1.1897295 -0.20550841 0.34631932 1.3350092 0.49642304 0.4456296 0.9163033 0.11909513 -1.6651576 -1.822159 -0.27568567 -1.6622018 2.4112673 3.5901756 -3.1745434 0.62641084 1.5605276 3.4376218 -1.3967694 0.71907985 0.549953 3.154084 -3.9457357 -2.5155632 -0.2723186 -1.2192268 -1.4154819 2.191129 2.2377381 3.8745608 -2.0319734 -2.035896 -0.057877734 3.908803 1.6028166 -1.855447 0.9600625 1.4053795 3.3932853 -1.5321634 -0.91889125 -0.44863683 -1.1748141 1.510432 -1.9053553 2.6336277 -0.74699837 -1.8046532 -1.7155706 -0.23240715 2.1227078 -1.1361383 -2.8248682 -1.4577864 2.296338 -1.2591532 0.73275995 0.51451635 -1.645765 1.7085867 -1.0011362 -1.6132523 -2.3904612 -0.54950476 3.8015037 -2.146903 1.9694543 1.0755593 2.863297 3.0847943 0.28766853 -0.44601917 -5.8401775 -0.8696882 2.663108 -2.3355193 5.958114 3.1444442 -1.0449283 1.1535413 3.6901023 0.39118406 -3.4842725 2.7314157 5.9439564 -0.28259206 0.51238304 0.41861796 4.949973 1.6731199 -0.08129065 -1.1536729 0.80609477 3.3957582 4.3350663 -1.9744037 -2.7451236 4.382886 -2.8495083 1.001055 1.1557302 0.4879657 -5.302475 0.062432885 -0.21099193 -0.2340069 5.8626604 2.047286 1.6408947 -2.6964257 -2.2999613 -0.40912792 -3.4818087 -1.1809294 0.24204607 -3.8512802 6.4561963 2.2533543 -0.1128582 -1.1556505 -2.361483 0.22302267 3.1219907 -1.3482628 0.93288696 -0.8780393 3.3946342 2.77213 -0.92927444 -1.3303686 1.0137786 -2.0912 -2.4868722 -1.424473 4.907473 0.118017 -0.46202448 -0.52434194 3.1200316 0.7134135 5.0649815 2.6955783 1.0802935 -2.785852 -2.3762286 1.9615699 1.2590393 0.21650973 0.898421 -1.4418168 -1.0622835 -2.2835746 1.6487223 1.673487 0.63803375 0.6765097 1.5460399 -1.4984194 1.9140323 1.4093806 1.3502685 2.7805645 1.2222654 1.2058595 3.5376115 1.7127527 -0.31125477 -0.1257267 0.110397086 -0.19601876 0.7285712 -3.825212 -2.1722977 1.4413452 -5.8277116 -1.465502 -1.8842235 -2.2493663 -2.2554598 1.344484 -1.1499244 2.42248 -0.73032403 -0.824268 0.84989417 1.4560864 3.005498 0.34029716 0.91720384 -1.6814138 1.1172981 -2.5436153 -1.4946412 0.8660425 -0.074579835 -2.7419555 0.1163471 -0.25499123 -0.8101166 0.13935295 4.1016917 1.4898752 -1.1808974 2.6101427 -1.1323259 2.0540767 3.0691838 -5.616041 0.9121799 -0.5682108 -1.7685058 -2.1788526 -1.7841955 0.5347367 -1.3005466 -0.6835906 2.3473692 1.1247303 3.16728 0.5171914 -1.2989618 0.917754 0.28393808 1.6096513 3.6360726 -1.1710107 0.59961635 -1.195277 -1.3598001 -1.8386109 -2.755388 -2.7632394 0.3102457 1.0606467 2.82921 -3.60159 -0.70627576 0.94842 2.382172 -1.5220314 3.3760948 -3.3765278 3.5660956 -2.075406 -0.9689652 -3.771903 0.9768582 -0.4943209 1.2013086 1.0311127	L-enduracididine is an L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is substituted by a 2-iminoimidazolidin-4-yl group. It is a member of imidazolidines, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a L-enduracididine(1+).
53472153	1.6937077 8.509144 -1.75158 -4.288796 3.8589787 -6.2017393 -14.342445 4.864438 -0.51217335 3.79452 7.6264954 -8.249806 -2.4288027 10.712923 3.6363864 -0.23574342 4.5275326 0.8599839 -12.300546 6.117872 -8.38339 -0.5926641 -6.883918 -6.697604 -4.2831464 -0.660203 -2.8136878 10.492616 -1.224474 -4.9864445 2.4186323 1.6622714 4.1305757 5.487747 5.144055 1.8051522 3.820356 4.8834386 1.2149565 -5.1170917 -5.7680807 0.47833776 2.7817976 -2.4931068 -3.2146711 -4.7129035 7.780226 -6.3588786 0.50987476 2.9699259 6.7269473 -1.5714501 5.3379593 1.9909523 -1.3684582 0.5254055 -1.9221392 -3.5362375 -6.6895647 -3.3399918 0.15792498 -2.1837127 -0.22186509 5.420373 -1.5542076 -0.28499153 -0.57762843 0.9679152 0.41389948 4.7794857 -1.1960087 0.9394143 -2.3067589 -0.8991841 -2.5119264 0.23591633 -3.4285462 11.007026 8.112311 7.0784593 0.30229902 -4.257174 2.9640749 3.6244376 -1.4420357 -2.2082422 3.4825208 -1.1588117 11.92185 -6.8207703 -2.9468884 -7.637543 0.0009209737 -1.3698561 -1.9239717 1.6941466 -1.6888708 -1.8322932 -4.4364724 1.2202324 -0.09130332 -4.5779715 -7.3451805 -1.3528433 4.976888 2.1621227 2.3155828 -3.692686 -0.24273992 5.7469177 -4.347813 -1.8427953 -2.3393316 -4.020937 10.617581 -6.110042 1.3050604 2.7917635 6.000019 7.127063 4.59456 -2.9624355 -9.687824 -0.3333918 8.651096 -7.06229 12.37192 4.8766227 -1.1198432 3.948492 4.492766 0.6345749 -10.099626 7.158455 11.775185 3.925681 1.4943249 -3.130095 4.658851 7.1633177 0.6574223 -1.3204834 2.4021144 5.6008153 7.0135474 -6.4809723 -3.910133 8.833481 -10.350509 0.9296478 8.271715 -2.359687 -9.521524 0.120464474 -2.0316591 -0.5311666 6.5367703 3.335895 4.5707116 -7.1150885 -2.3851883 -2.4064655 -9.435617 -3.7404277 2.1069167 -8.426096 14.727268 3.9959679 -0.83301085 -1.646525 -1.2693607 -4.9364843 9.478521 -5.2195983 3.8474894 -3.6712563 0.3683061 -2.2644448 -2.1200027 2.2974253 4.5082545 0.97917753 -2.0279453 -3.793414 9.075607 0.02695784 -3.410809 1.8216844 -1.148965 -0.16012214 13.604282 -1.2822617 -1.3162744 -2.648462 -5.574771 -1.6790496 -1.9334115 -4.3752394 0.2333439 -0.92046916 5.189181 -6.236894 3.5293312 4.7734575 2.0404904 4.4248734 0.25489092 -4.088766 5.8222294 5.2622933 -2.4200046 6.8094726 3.6255693 5.8737226 5.225039 4.986352 1.2522802 2.2111278 -5.3150115 -1.6451752 5.3983865 -16.057468 -7.5283904 -3.2038403 -5.530414 -2.7696354 5.749698 -8.326315 2.1076891 -4.513 -1.8075668 6.6556134 3.3806493 -1.6511979 -0.6465578 3.5501678 2.0285263 2.7257595 1.4600003 0.6061951 1.4520899 -9.747098 -5.7585 2.0310771 -0.8830907 -2.0786736 5.633118 0.60671574 -4.6743965 -1.3198688 3.7180746 4.1115885 8.898299 -1.4464182 -5.068639 2.8603687 3.8333216 -9.493913 -0.45043746 -7.615248 -3.3386705 -1.583525 -4.5885787 5.3226905 -6.734375 -2.841939 -5.010971 1.3281693 0.35649925 6.382174 0.56974506 -0.6318385 2.3590841 5.1617355 15.177115 -6.6795964 2.6353269 0.24531607 -4.435846 -1.7866282 -6.367871 -7.0694146 -3.5020967 4.5319304 1.8325237 -5.713115 1.1870012 -4.7746964 2.671675 -3.8281355 2.6463962 1.7303866 7.6731114 -4.3172283 3.8574367 -6.7908845 0.4822651 3.0424335 -2.1922345 3.5355704	PF-4800567 is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidin-4-amine which is substituted at positions 1 and 3 by tetrahydro-2H-pyran-4-yl and (m-chlorophenoxy)methyl groups, respectively. It is a selective inhibitor of the epsilon isoform of casein kinase 1 (CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyrimidine, a member of monochlorobenzenes, an aromatic ether and a member of oxanes.
10405210	-0.7337328 3.2143795 -2.2669826 -3.000082 -5.0517488 -8.069859 -5.1145797 0.4701993 2.6616051 3.3409114 4.9776235 -6.2410526 2.173859 9.78357 5.614281 -1.3373599 6.138643 -0.65327156 -10.939504 4.6072793 -1.201985 -8.506313 -0.9729864 -3.3107321 -1.3217914 -2.357777 -0.9690944 9.043789 -1.875699 -5.953398 -0.45961174 -2.856817 2.1898103 6.4409347 2.9938834 3.531728 -1.0690511 5.2628026 2.1670806 -0.54074425 -0.7007358 4.829342 3.8871188 -7.5293794 1.3909847 -5.017867 4.211884 -2.951841 1.079913 6.432448 7.9454885 -3.9925435 4.2910395 3.8942094 1.7640437 3.5400562 -4.6446013 -3.3161523 -2.4255433 -1.6889155 0.57453287 -3.5771403 -3.8297963 5.5960937 -4.244054 -0.41938007 2.4306607 4.3954964 -0.06508599 3.0629168 2.3626547 2.3906162 -4.5169344 -0.20445268 -1.677265 -3.975611 -7.7348037 9.264639 5.85588 9.591619 -1.6002178 -3.4377148 0.9813592 3.9314249 2.1127641 -3.8162606 -0.39500418 -3.496287 9.019375 -3.2040663 -1.8917402 -1.9106854 0.3041867 2.4032476 -0.22936198 3.0188038 3.583365 0.9425274 -4.525129 -2.131045 -0.3081027 -8.179387 -7.7670584 -1.7548417 4.7761774 1.0063545 0.53780353 -8.56953 0.027680367 2.3014817 -2.964548 -1.6513561 -3.6393383 -0.7294692 7.3031673 -1.3308359 2.4223335 -0.73502946 3.884154 4.9429455 3.453301 -0.70671225 -3.5752418 -2.6285853 6.4055037 -9.570054 8.913151 3.5592031 -2.5337195 4.847873 4.8524985 1.7237523 -9.353974 3.1127782 10.668646 6.044185 -0.5700025 0.77858156 6.8260026 9.735501 -3.4764678 -1.4015281 -5.0505166 2.12334 9.398281 -8.565109 -3.7099924 1.4424558 -5.4237943 0.81644356 4.155678 -2.66112 -13.680042 3.5910823 -0.38323614 2.2075682 5.5974565 3.0554557 2.2753716 -6.2039514 -5.411665 1.2638125 -1.8384691 -3.80039 3.8270962 -3.4555533 10.928443 6.8258996 -7.923078 -2.5839198 1.5358266 5.0331383 4.0833616 1.1646248 0.8692476 -2.4965618 4.151803 4.723657 -1.7254735 2.0125017 3.180651 -0.059377775 -7.84713 -3.2447615 2.164966 -2.8364568 -11.152759 6.104726 0.18952166 1.9755787 5.2752657 1.894946 1.4977263 -0.70158136 -2.2632887 -2.4182878 7.2670927 -2.0498064 0.2433974 0.8111268 -1.3279712 -6.0443826 2.0222585 6.325566 -0.75814784 1.0470124 2.836136 -2.8517814 5.3403645 4.3925896 -0.48430037 4.87332 -0.44483408 -2.8838706 3.0367844 1.4277107 -2.7659044 3.3695612 2.0059896 -1.4709765 2.7233846 -5.352427 -4.7318697 0.7530048 -6.362919 -2.9914627 3.4147136 -0.38951653 2.209174 -2.4668865 6.5439525 9.812845 2.3980892 -5.519259 -0.59984434 1.546318 0.6349491 -0.063985676 -2.7718647 -4.7182913 -1.0204687 -2.1016445 -5.677946 0.8816569 -1.8432083 -5.3475375 2.159319 -0.6765025 -5.353011 -4.106257 2.033633 4.8189063 1.0180534 -0.16305141 -0.15840447 1.9424063 1.7588413 -3.3146307 1.6772103 -3.7435107 -1.9217024 -5.0736504 -5.248646 1.6672007 -5.31841 0.0020887405 0.09760383 0.09276195 -0.20879336 1.6959597 1.8181858 -2.9254115 0.26503825 9.980012 6.4697523 -3.7146862 2.836413 4.5354443 1.6405677 -1.7381945 -10.969069 -3.7531314 -4.5280013 5.9923887 5.1503034 -5.0190225 1.0318986 0.23100246 5.607278 1.316005 2.7460327 0.60218716 9.442269 -2.5963397 0.12267776 -8.403231 3.4409294 -2.055173 1.5429001 7.125733	F390B is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by a acetyloxy group at position 4, a hydroxy group at position 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antineoplastic agent, an antimicrobial agent and a Penicillium metabolite. It is a diester, a member of xanthones, a member of phenols, an acetate ester and a methyl ester.
100094	-2.594893 5.1168633 -1.620913 -4.61845 0.59094673 -8.852306 -2.559603 4.054179 -4.1031094 0.6938834 3.1603773 -6.700615 1.5117998 2.0739439 0.9791587 -3.4593725 1.2708606 1.0337346 -9.411727 5.934311 -6.3941665 -4.5937734 -1.756256 -6.978077 -1.4169034 0.90582216 1.5540042 4.597479 -4.288356 -6.3061676 -2.5214498 -2.863819 3.5997539 4.381315 1.5467602 5.133684 0.8024535 5.0986757 -0.04956588 6.941451 -2.5933063 1.117105 0.07058288 -2.32152 -7.5088096 -0.8684307 2.9218216 1.4155446 -2.693685 4.902567 5.3713274 2.264441 1.7984433 4.5937424 1.8327264 -2.1315281 0.281172 -2.5915577 -2.6391246 -1.9555247 -2.2510543 -2.4730144 4.3055034 3.9222991 -5.350135 4.7876725 0.6902407 1.4476602 0.05472549 1.6913538 1.0252293 6.1045003 -4.68639 -0.12623121 -3.212406 -0.55990994 -4.491893 1.9428549 2.6249812 8.321804 -2.9851925 -3.668406 -0.23748916 3.8094077 0.8707418 -2.3607683 1.8698401 2.1435006 4.956376 -0.22867368 -1.1995237 -0.97104734 -1.0523264 3.5074925 -0.10009107 1.4419461 -0.39996618 -1.0430648 -7.5415816 0.13706973 -0.23059314 0.30370432 -5.8897266 -5.315233 1.7308633 -1.923656 0.14747386 -2.715685 -0.19192068 3.4120078 -2.2496564 -6.025193 -6.2298145 -0.21388246 3.424801 -4.039993 5.5839605 3.9259017 2.342731 7.363609 2.058853 -0.64680386 -6.875697 -0.5974654 6.028056 -6.3840585 6.8311048 8.296825 -0.06666732 2.0678532 10.306532 0.28436473 -7.5140705 4.366018 8.15991 0.68236095 -3.1749496 -4.778409 8.925307 3.536499 -2.8520331 -0.7062851 1.7083057 7.0501237 11.613643 -9.675551 -2.0917742 3.0869343 -7.3199797 2.9090095 6.2258677 -2.3549192 -11.212365 2.0862546 -1.1117424 0.5503416 7.7669597 2.416314 5.280152 -5.9777923 -6.385505 1.3449914 -3.1526158 -6.7642775 3.5739648 -7.468722 11.077678 3.8384886 -3.3590012 -1.0139451 -2.8882782 2.217107 4.8037014 -0.7058678 1.6263696 -3.6289039 9.831785 4.838713 -7.8910604 -8.456842 9.684951 -3.1986113 -5.8522844 1.254989 7.7797265 2.1538806 -6.4013557 2.2225385 1.436544 2.9178689 10.167553 3.7455983 1.4556 -4.757946 -5.3741746 1.3953173 4.3716946 1.8210433 -0.16025689 -3.4350193 -3.513688 -8.042901 2.9383264 2.939445 -0.67467946 -0.746143 4.0866246 0.7657363 7.034891 4.805201 0.39335555 6.124999 1.0246061 -1.3736857 6.508979 1.3902733 -7.056486 1.0211949 2.9528644 -2.0891056 -0.08469897 -0.63839614 -5.9810038 1.2648139 -11.068781 1.0044298 -0.006429836 0.51214755 -2.6303096 1.4062549 0.6081134 5.5019765 -3.045269 -3.2392538 -0.18680666 0.9587811 2.8484821 -0.14115578 -0.3800874 -0.018547721 3.0249112 -2.8526163 -2.936957 -0.80621684 1.2794709 -5.396916 0.5959658 -0.46092105 -4.777079 3.562881 5.8808055 5.0924635 -0.5577936 1.9268278 -5.590668 0.53306156 7.646521 -6.655626 1.9982669 -3.570843 0.12369938 -5.734088 -3.9856114 1.3055295 -2.8578455 0.111666225 2.9963152 1.7355354 3.7806625 -1.5812562 -0.80001867 0.16818392 3.3008196 8.624729 9.57629 -2.459581 1.3551446 2.370767 -2.817099 -2.9480748 -6.69861 -4.245274 -2.7749681 4.498114 5.7984114 -3.8521535 3.1007733 0.71060145 5.8169436 -2.0396364 8.365727 -0.4684878 6.7708106 -4.086515 -0.3298252 -4.588409 1.699999 0.50067335 4.7654305 4.284767	Glu-Trp is a dipeptide composed of L-glutamic acid and L-tryptophan joined by a peptide linkage. It has a role as a metabolite, an immunomodulator, an angiogenesis modulating agent and an antineoplastic agent. It derives from a L-glutamic acid and a L-tryptophan.
6971043	-1.2228141 4.9306684 0.87703454 -2.6418214 -2.8941972 -6.307939 -1.8369012 1.1465235 -0.87129647 0.5546117 3.011012 -4.8137426 -1.5801923 1.3454479 -0.39757007 0.44155872 -0.58548707 -1.1750249 -7.6466146 3.241066 -4.1844664 -4.507909 -1.3733356 -3.7743518 -2.0595055 1.6646813 1.4034932 2.0122035 -1.3542705 -4.3245845 0.63226676 -2.8874812 -0.7532154 3.191763 3.228784 3.5886278 -1.5827721 3.2413127 -1.7833035 2.9160538 -2.9827635 -0.11468096 -1.2215352 -1.2684501 -2.5075948 1.2931879 0.013435762 2.6130638 -1.955974 4.515504 3.2343397 1.3304386 0.9548024 1.5197154 2.7407644 0.6017487 1.6181777 2.7659411 -0.7243961 -1.7204711 -0.15288334 -4.0852547 3.409523 3.9527566 -1.8808738 0.38780782 3.206308 0.66602457 -1.4904637 0.80954003 1.4097083 3.7623281 -2.299854 0.22190899 -2.4664102 -0.84743875 -2.6525161 1.2542471 0.5409198 2.3419368 -2.9615545 -2.8156912 0.087996975 1.8489063 1.9098914 -3.6918871 1.6619442 2.989832 4.709061 0.45623833 -0.3116204 -2.8434796 -0.38004294 1.70567 1.453602 3.3488417 0.15958844 0.74779975 -2.6227427 0.23566628 2.8480039 -0.023871444 -3.2696748 -3.5510178 0.60985184 -2.5040872 -3.5602908 4.1756783 -0.40779564 0.26612282 -1.153582 -3.0774593 -2.1246886 -0.90019274 2.0256076 -1.6206727 -2.0602577 2.5566134 1.8926876 2.7558794 1.1549911 2.0802083 -4.45881 -0.6069602 0.6259744 -1.4147861 3.4626498 5.447471 -2.5578156 0.49783826 2.1181145 2.5166879 -3.4940665 2.0354257 4.8949566 -0.90769297 -1.2580945 -0.44740427 7.35271 -0.10624513 -2.507106 -0.30289304 0.25239426 2.9341738 5.902478 -5.6896467 -1.2662187 2.369949 -0.8769753 1.0865122 0.7956615 -0.13068773 -5.359021 1.3967819 1.5936408 1.5240513 4.262009 2.9973109 4.0371943 -1.1697415 -3.420313 0.13472882 -0.84345144 -2.3337624 0.9265468 -0.43591556 6.5784187 -0.20686552 -1.004941 2.0679927 -0.08988987 3.8822284 2.082097 -1.4821028 -2.364141 0.9372287 6.7375093 5.5577197 -2.902371 -4.7726808 -1.0378147 -1.8903437 -5.1120896 2.084658 2.0392013 0.3066866 -0.023824178 -0.29978943 2.8764622 1.8496128 2.7349906 3.6067631 1.2907861 -1.369616 0.87904906 1.820402 2.0916033 1.3746536 -0.2525809 -1.4898074 -0.7166828 1.7240596 2.0505583 1.7407023 2.2724445 -0.786785 -0.5227614 0.0498207 2.056812 1.0453092 3.5343363 -0.5770482 -0.42303684 1.110834 0.21244146 1.9542484 -2.797826 0.099146076 3.7599044 -1.8925288 -1.176891 1.0107784 -0.17456034 3.1970003 -4.41641 -0.5940515 -2.2751198 2.8977244 -2.6966038 2.842691 0.94974554 2.1318207 -1.5818125 0.29496652 1.9223812 -2.740534 1.2106656 0.2593096 -3.4717185 -2.091168 -0.55397046 -0.44664168 0.8450685 -0.6631465 4.569118 0.0069696754 -2.1948524 -1.0897619 -1.5271323 1.4104337 3.7067497 1.8924307 -0.79482937 3.18428 0.07004517 -1.5131282 1.84242 -2.0022686 -0.6535223 2.1781096 1.051199 -2.852239 0.018160053 -0.6909924 -0.21962631 0.9269962 2.8260415 -0.13758159 3.3682835 -3.3721642 1.6342078 -0.28190282 -2.5959728 0.5345032 5.2681127 4.539951 -1.2625244 -2.932722 -0.0068237484 0.14140683 -1.2524846 0.667912 1.0795074 1.1125214 5.468199 -1.2075645 -1.4036238 0.93309265 3.7935526 1.6615916 3.1169941 -1.8524671 5.0037107 -4.965308 -1.3141136 -4.844923 -2.3024194 -0.022798967 3.4505777 2.0378654	L-xylonic acid is a xylonic acid. It is a conjugate acid of a L-xylonate. It is an enantiomer of a D-xylonic acid.
136041716	-2.8790047 10.038671 3.1292522 -9.857437 4.0606866 -17.974998 -1.8270684 6.998365 -2.0224786 9.093268 6.226 -12.911372 -2.6432645 -7.4466143 -1.4880133 -6.83733 -2.3987923 -1.1021342 -21.105286 10.771574 -17.661644 -18.776478 -13.535678 -16.797993 -6.2709994 12.291459 8.465248 8.57115 -4.831832 -11.874902 0.17540546 -12.48596 0.905212 15.74301 16.576511 5.859508 -8.231529 15.672184 1.7555155 9.418302 -10.449579 -7.870617 -4.991516 0.34918687 -13.987195 0.2792143 -0.19312668 8.845766 -6.832129 21.050459 13.936723 -0.7623946 13.078824 5.8633366 13.111184 -6.5005336 4.360513 5.4350863 -5.482576 -4.3852763 3.759994 -7.050142 9.292855 10.310441 -6.388994 4.34718 7.0799804 5.0566983 0.66161567 -3.8858178 -0.5902232 9.706904 -15.677024 1.5780545 -4.060283 -4.421821 -15.017474 8.533319 2.8340418 12.446931 -15.873677 -12.216795 -5.635444 12.868594 8.860328 -8.314469 10.522214 7.2710056 14.495832 0.4316552 -0.87179315 4.9954967 0.060725793 8.370953 -7.549574 2.3203487 4.4905863 -2.0945761 -2.5942476 -1.1564375 10.480883 4.5669684 -14.988168 -5.5133376 6.4285855 -2.014799 -0.6769319 -2.1086845 -1.2203383 15.586294 -12.739854 -2.0259147 -8.016605 3.7214494 16.053173 -9.062466 1.1596538 5.421208 10.1726675 12.635169 13.600095 -0.16188596 -18.904318 -5.90026 7.967029 -21.696985 24.161636 15.601588 -5.6200085 11.0443 15.867499 -0.9865682 -13.522223 17.779776 18.384165 -2.4264328 3.59052 -3.1508987 27.514006 6.961347 -5.6366334 -4.6228247 6.7706823 16.466621 22.474886 -14.911332 -3.283064 21.293797 -15.212518 3.4782324 7.6467505 6.2510324 -16.625881 1.758337 -1.082892 1.667735 26.264961 13.556214 20.274681 -7.2472043 -21.816141 1.5061496 -14.837879 -8.199538 9.653417 -12.365069 24.639082 12.153121 -17.593073 3.7878888 -0.15972236 12.698292 8.048923 -3.5136704 0.33187848 -4.4819307 20.562155 16.569027 -12.004545 -16.67363 2.9277418 0.7577846 -9.253684 0.7648044 9.973524 -1.6760242 -3.2314682 -1.304586 11.646773 8.798204 16.79557 21.775057 -2.596521 -0.03883186 -10.416407 7.6895084 3.9268422 7.0638185 7.098101 1.2487726 -8.755832 -6.859516 9.982516 15.940037 1.2189493 -4.151483 3.8889751 2.3313172 3.5036998 11.529158 2.000524 1.6504232 0.85553265 -5.578474 2.0619998 6.605603 -10.591711 -1.6376364 7.1425595 -3.0168986 2.849211 4.7431703 -5.460873 8.395152 -20.8088 -5.2714906 -8.847752 0.9231398 -7.8443055 10.306543 -5.1372566 5.8950963 -7.8139114 -5.332074 6.5586576 1.6258675 16.160824 0.32464308 -4.105294 0.69161314 5.5885077 -1.2993121 -0.556233 -5.369526 7.5017343 -4.6222653 -1.4981891 -4.0301466 -10.383981 5.4618225 15.965637 5.0096273 -2.700596 9.292843 -0.70901865 4.4528346 11.280771 -22.030344 0.09469752 -1.0733202 -2.0712624 -12.108474 -1.4191058 -4.4523253 5.396025 -0.12343221 8.327832 6.8777866 21.116982 -2.0406759 -5.3820324 2.1346529 4.7521462 4.2018814 18.582872 2.3256474 -0.9694066 -7.028872 1.7036302 -3.2361991 -6.4945564 -3.8261464 -3.8316526 1.2791113 18.513626 -6.0827 -5.5648727 2.369316 13.440954 -1.8062234 17.403938 -6.926395 15.17194 -5.7922645 2.4559312 -22.676296 3.9500465 -1.0633329 10.626694 7.596507	Streptothricin D(5+) is a primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups. It is a guanidinium ion and a primary aliphatic ammonium ion. It is a conjugate acid of a streptothricin D.
71494	3.8674622 8.214551 -3.7442782 -2.9992182 -0.8276477 -4.5180674 -9.45349 0.7670036 -7.21351 3.881696 6.0625415 -5.556523 1.2522873 6.650756 1.9400047 -0.58885103 4.0094595 1.724713 -3.2924244 4.964739 -3.8913808 2.0133913 -3.3664997 -5.965405 -1.672176 -0.46597978 -1.383122 9.468427 -2.178028 -5.7214375 -1.1618268 -1.3550773 0.30375832 3.8489504 1.8017883 0.12551677 2.3730712 1.8856008 -1.0857866 -1.1697886 -4.6846685 1.9988344 7.445698 -0.72967 -3.5205662 -2.831982 8.153036 -6.2529607 -1.416168 -2.5622416 5.8942785 -1.1630026 2.4229898 -0.58443534 -3.335912 1.4035542 -2.146247 -2.1074257 -4.809654 -1.2901231 1.9004761 -0.9770006 -2.0788639 6.3336005 -0.71435106 3.7650058 -2.6038742 -0.20324306 -1.5322826 1.3588506 -1.109784 4.5841846 -1.3036089 -1.7120073 -0.5009749 -3.1679995 -4.978955 7.5119524 6.986023 7.156589 2.5447843 -2.5558715 0.40254766 4.7517204 -1.742636 -3.0023973 1.6191081 -3.4508393 12.37868 -3.259849 -1.6947589 -6.993297 -1.659699 3.4580142 -2.9608538 5.174571 -1.7930789 -1.2677511 -7.1811523 1.6904505 -1.3122371 -6.5060925 -4.9359727 -0.54913974 1.4547005 2.6027093 -2.381964 -6.2561736 -1.1953591 5.3574615 -1.9225227 -2.8035166 -4.28445 -2.534079 4.8806233 -2.8509789 1.3475871 2.536602 0.62646484 6.285811 0.1515819 -1.7782713 -3.2416964 -0.32707492 8.581801 -9.5989895 7.7119637 4.74881 3.0927896 4.163612 4.673699 -2.3471513 -9.976283 4.3653355 5.3090253 2.920259 -0.15327188 -3.6407533 0.009324908 3.1028495 -3.2219784 2.8073406 3.1053774 2.4057176 9.123872 -4.8968673 -3.2530887 5.4928274 -4.2581134 3.0089808 6.2145395 -7.448506 -7.2788887 0.54062146 -1.633309 -2.4384766 -0.33017546 0.63260967 2.4003806 -6.990664 -0.9458878 -0.53632534 -8.799778 -3.526782 -1.2845608 -3.695963 11.599803 5.275386 -2.4849372 -2.6403368 -2.3643975 -1.14217 6.7065206 2.1715531 3.2099853 -3.287729 2.1369 2.719736 -8.488573 0.46153888 7.0964684 2.6338933 -5.471805 -3.3168955 3.98772 0.75194424 -6.9869075 5.0880146 -3.9665446 2.0345178 10.948455 0.36305156 2.7956076 -3.3745832 -4.9949737 -2.9435186 3.378519 0.0016049445 0.17092168 2.0440347 5.2945976 -8.8715105 3.0264103 3.565506 3.4142437 1.7749122 2.0217283 -2.6894855 3.8917615 5.77249 -0.026455238 3.646891 1.1953014 3.0661714 4.796168 2.7603965 -2.4492774 -0.60953736 -1.6987512 -0.8350081 7.282208 -8.898572 -5.2177854 -6.940764 -7.689985 -2.231554 4.304887 -4.594399 1.0813872 -0.2800297 4.7300653 8.263135 3.8460054 -1.4538603 0.31616336 2.667167 -4.0738235 1.6145787 -0.6218387 -1.0261075 -0.29684174 -8.275082 -6.061169 1.2179555 -6.184057 -1.6774825 5.6128345 1.8657628 -6.0588217 1.5750864 3.3511758 10.288923 6.39179 -2.8315785 -3.8316488 2.450466 5.5166698 -3.3548687 -0.72957754 -8.440093 -2.291747 -0.29367617 -6.719061 1.8731805 -6.0892305 -2.665849 -3.5852466 0.057682514 3.6674874 4.825913 0.7106789 -3.1851184 2.665932 10.346645 10.61398 -7.7759056 0.21433613 3.6775079 -4.9741955 -5.0409207 -9.598128 -6.281925 -7.7446914 5.5534325 2.579378 -2.8291533 3.9633677 -2.1971695 2.3849106 -0.5891361 3.1994662 2.2333844 7.1759768 -2.5592396 3.8686678 -6.1372795 0.8849035 1.3961959 0.2654742 3.5495117	1-methyl-1-[1-oxo-1-(10H-phenothiazin-10-yl)propan-2-yl]pyrrolidinium is a member of the class of phenothiazines that is 10H-phenothiazine which is substituted by a 2-(1-methylpyrrolidin-1-ium-1-yl)propanoyl group at position 10. It is a member of phenothiazines, a tertiary carboxamide and a quaternary ammonium ion.
10417280	3.9670742 8.41117 4.579491 -16.371246 4.308344 -11.026579 -5.7596483 12.211914 -12.002423 5.96604 11.370562 -18.880953 0.6197008 -7.166609 -4.4548664 -7.8965015 -5.4196596 9.947612 -19.034637 -1.2864834 -13.536684 -9.082266 -0.0023322403 -27.572697 -4.1745243 17.54084 2.1077511 14.798338 -11.662154 -11.926627 3.68733 -11.235255 -2.051736 12.307084 13.147361 12.504268 -12.137381 28.989943 -6.2324615 15.727306 -6.0137444 -19.98101 -1.4471292 -3.9876196 -19.906366 -0.7713611 -6.354941 8.499186 -1.7802291 15.594191 14.229715 8.129715 11.822352 11.162923 10.486448 -14.528017 5.553235 -1.0665164 1.2598922 -6.404209 -4.1621876 -23.045616 5.3902664 25.592457 12.711445 0.9381304 -1.1523938 -2.7099605 3.810345 -3.2738566 -1.6732433 -3.6314335 -8.943556 12.378075 -5.589143 0.671682 -1.3929789 10.791568 1.9193298 2.8267987 -15.612373 -4.976671 1.3200282 14.559372 5.6948586 -2.4115727 9.081252 7.1703134 25.60796 -10.457895 5.5329323 12.348373 10.117586 -2.2068744 3.7292526 -0.40077177 1.936928 0.8635619 9.496504 16.946741 11.601964 10.79531 -10.597267 -2.2406936 -16.22306 8.952255 2.1194963 7.0626364 7.036234 17.996338 -10.244196 10.931663 -15.770399 -3.602013 4.3734374 -4.1269073 -3.7634406 8.858959 12.634081 20.194948 22.767094 9.839899 -17.194578 -0.94293576 7.5229144 -27.455387 13.945227 22.659307 2.53329 11.440881 23.406769 -12.352697 -8.241459 9.668152 14.181033 -6.5369153 8.596066 5.245121 28.443768 -3.5387242 -14.809148 2.1587856 2.382515 11.107092 23.470524 -30.605251 -10.495362 22.06661 -16.380583 3.2730799 7.2824645 -0.36723983 -13.872186 7.1516814 -11.064871 7.454369 12.865611 21.20807 29.70667 -1.1624935 -19.43256 3.3452194 -12.768784 -15.850979 15.760421 3.8883088 13.532258 17.194561 -8.570939 15.746046 7.6208997 19.059635 -2.829954 0.2328375 -6.4416986 -1.4963104 29.20611 13.268673 -27.64018 -29.853949 1.7682757 2.3981009 -10.322488 4.8518314 15.34783 9.456395 -2.8508418 0.9204213 12.431941 19.847546 5.469524 25.411293 -7.4559293 -1.6379251 -1.101711 3.34905 0.76805437 14.98636 10.813648 2.3507488 -13.266097 -1.7547226 7.7491646 7.427341 4.530004 -17.012089 0.7317256 1.3604293 0.15960024 1.058068 -6.5263033 -2.6742926 10.722838 -17.357328 -0.5840045 0.052595153 -16.34029 -2.6916595 17.55492 -8.581351 -7.156799 11.565338 -9.37665 9.875904 -36.587055 4.063313 -10.538332 1.1295942 -15.244078 17.376638 -1.4436045 3.3357205 -12.872251 -8.242486 2.4433935 -0.5186548 21.864584 2.564599 -9.302695 3.287293 -1.6250219 -7.7492275 7.765631 -5.503936 9.745747 8.233003 4.901515 -6.804409 -8.6880865 15.843649 12.773615 -1.504977 -2.1067607 6.2837796 2.6572745 -7.4530854 12.072173 -15.420216 -14.414045 -7.7491827 3.6074784 -12.087569 -1.1075889 -8.575581 11.517282 -0.37805015 1.7079554 -13.338755 17.305445 -7.5096326 -10.05533 -8.8102 0.47660777 4.199676 3.2949631 22.888924 -9.639745 -9.558435 14.853944 -8.196519 -10.614282 -2.3008392 -5.129517 -4.306708 20.22469 7.8529634 2.09037 0.40653723 14.443288 11.916289 17.627907 4.6084766 13.868811 -2.1960468 6.1821995 -17.28926 10.614469 -0.7287843 10.018348 11.260116	N-hexacosanoylphytosphingosine is a phytoceramide compound having a hexacosanoyl group attached to the nitrogen atom. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-(very-long-chain fatty acyl)-sphingoid base and a N-acylphytosphingosine.
15349	0.26659575 4.0193257 -0.23459989 -2.5081546 -1.0606318 -4.8685055 -4.0592146 1.7910035 -3.2778928 2.4889941 3.7085087 -2.1508918 1.6007525 0.46378022 0.49342638 -1.8473624 1.8816388 0.44238007 -4.5980372 2.313383 -1.6804831 -0.24647437 0.3689089 -3.8906379 -0.83436626 -1.9456897 -0.06685899 3.9018476 -1.7150986 -3.6980083 -1.5681592 -2.133139 0.17163149 2.098411 0.2761522 2.4623759 1.9037452 2.2669482 1.1433464 1.9282358 -2.0118701 2.8757553 0.8207849 -2.216787 -2.4692352 -2.1997519 2.4335423 -0.9545609 -1.5317333 1.8995619 5.1371574 0.39941505 1.060581 2.0012438 -0.029094532 -1.1227901 -1.1958734 -3.616644 -2.672324 0.56878054 -0.19667661 -1.1201305 -0.20080465 2.6228738 -1.1471949 2.9949973 -0.08704856 -0.7163038 1.0945553 2.358502 -0.15131171 2.328124 -2.975834 1.4762249 -1.478934 -0.70489836 -3.7578337 2.4543705 1.3072674 3.7745793 -0.39046493 -1.9701438 0.44231814 1.5023297 -0.7474254 -1.8809531 0.6535809 -0.7236194 4.389712 -0.13838042 -0.5850592 -1.7545065 0.07477535 3.063171 0.13420933 0.3928047 1.2960259 -1.1347687 -2.723857 -0.90067244 -0.8677269 -1.1181086 -2.2785194 -2.0351179 -0.40005395 0.29675853 0.33174717 -3.4117324 -0.4380648 2.1655827 0.36591023 -3.0207214 -4.230993 -1.0073384 2.1443117 -1.1404814 2.1664016 2.444631 0.4930822 2.0384796 0.1965808 -1.2360582 -1.7623408 -1.6183977 3.4961917 -3.8401759 3.3282995 3.1804643 1.7891345 1.4287637 4.124567 0.32499805 -5.0949917 3.5957942 3.051712 2.2432318 -1.7728704 -1.4968137 2.0489435 2.9135683 -1.3634368 0.23408051 -1.3540695 1.9222714 6.1232452 -5.284979 -0.8869714 1.5480739 -2.6978042 2.0175083 3.8185263 -2.2852368 -5.5850296 1.5116968 0.13219419 0.3828286 2.1889312 0.81229174 2.9970207 -4.261029 -3.7848558 -0.2719569 -1.7293551 -1.8846053 1.8825529 -1.9572347 6.9580193 3.2970314 -4.4838777 -1.0720696 0.5265778 0.6321447 2.8656228 1.502559 1.396076 -2.346621 4.253428 2.0376236 -3.7700293 -2.3250241 4.446492 0.2373814 -3.8396704 0.3638364 1.9028953 0.7928906 -4.8825316 1.9099157 -1.3380198 0.44656497 3.5941157 0.03393042 0.6208115 -1.8450629 -2.2765229 -1.3498828 4.017786 0.8441951 -0.011959496 0.36289483 -2.2592878 -4.580416 0.26862645 3.251682 -0.19928057 -0.029883862 1.9280038 0.011101164 3.3655448 3.049397 -0.71980524 2.4568574 1.7137953 -0.82457757 3.0825322 1.4282556 -2.871723 -0.006278515 2.036661 -0.47884804 1.2987858 -0.97581077 -4.1777945 -0.1391618 -5.755583 1.9675775 1.8909028 0.5593372 -0.3945229 -0.44728795 2.1678088 4.273824 -0.115187116 -2.0690913 -0.7012775 1.5060729 -0.22766834 -0.9790092 -0.69334644 -1.1162816 0.0662811 -0.47460932 -0.7016029 0.079891354 -1.6117324 -2.8874595 2.0355232 0.2577792 -3.2647371 1.434181 1.9368428 3.3264117 1.406374 -1.9600425 -2.0052881 0.11231047 1.5256994 -1.4633375 0.7487663 -2.660211 -0.7751804 -1.5265465 -3.615337 -0.8992455 -1.8650584 -0.8076719 -1.4814985 0.98263526 0.8942704 1.1088529 0.67355466 -1.7219816 2.5113034 4.390351 4.4641113 -1.9875753 0.1383975 1.8971831 0.263765 0.1965019 -4.321948 -2.568532 -2.2974982 2.8413866 1.4024371 -0.08259368 3.5870183 -1.3300936 1.707908 -0.18549365 3.0769205 1.6763816 3.399448 -1.652201 1.7448609 -2.6929595 1.0501472 0.20408471 0.51079786 3.7386227	Ethyl phenylglyoxylate is the ethyl ester of phenylglyoxylic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a phenylglyoxylic acid.
23318480	-1.4686798 1.1716813 -1.7515237 -2.6820881 -0.7958943 -3.1942742 -2.6718998 1.401259 -1.66779 2.4672494 4.2213006 -3.355073 2.2877178 5.027274 4.1702704 -1.1123143 2.8145714 -0.35825586 -7.2945423 -0.16566256 -0.65874994 -3.3812494 -0.13898936 -4.357402 0.675303 -2.2415593 0.88595486 6.6510863 -1.4876245 -1.2938654 -0.6656204 -0.8155003 1.9962192 0.5635643 1.6249142 2.5069382 1.091459 1.1502055 0.6747569 -1.4213421 0.8265656 0.24033219 0.54807055 -4.4780054 -1.4317029 -0.8478315 3.663183 -1.3874894 0.6783659 4.3634343 3.9266608 -0.67166513 2.8857756 3.5003724 -0.19640589 0.50732446 -3.816576 -2.8577354 -2.414184 -2.1666636 -0.015018791 -1.5862212 0.16741434 2.3701534 -1.9697781 0.8909826 0.74990976 -0.5342372 -0.0020974558 2.9061913 2.1662757 0.6416145 -2.5240831 0.77543676 -1.130387 -1.3713889 -3.800621 3.6785378 3.9231095 1.2012322 -0.58556485 -1.5299712 -1.1760864 0.09023791 0.1754418 -0.85866165 0.3721468 -2.7512407 4.279816 -0.53078043 -0.57788044 -2.4881015 1.8692495 0.51761234 1.0411949 1.0699159 1.333382 0.54011464 -2.70078 -1.2384641 0.6792865 -3.27669 -4.9698567 -2.140326 1.80981 1.4045322 -0.5511952 -1.5608981 2.1011436 -1.3330907 -1.7666297 -1.457874 -3.422499 -1.2892371 2.0404825 -3.155032 0.99725246 0.5667856 1.3205427 5.0989604 1.8084546 0.69127065 0.45130354 0.081510074 3.424225 -4.7751546 2.4766772 3.3470569 -1.3805654 2.2260118 2.510456 0.6691605 -5.9094324 1.3404555 5.096342 2.1621034 -1.8342822 -1.118083 5.353926 4.832228 -3.140982 -0.9335741 -1.3755822 3.760795 5.1771946 -7.6628437 -0.8757336 -0.1837433 -5.8179603 1.1725011 2.5400925 -2.1406472 -9.460469 3.1133983 -0.11081293 0.7085136 3.2779992 2.5493724 2.363747 -4.535932 -3.751734 0.6873085 -0.73215955 -3.5588462 3.176816 -1.3881932 4.9015064 3.9555197 -2.2945683 -1.9893703 0.398505 3.0846834 2.8935652 0.28359994 -0.27784663 -1.4442918 4.094184 2.5070863 -3.4797077 -0.29572996 3.044754 -1.1530446 -5.400585 -1.6803992 3.5425742 -0.70043385 -4.082601 0.995945 -0.89399236 0.92432153 2.5432227 1.7893844 1.263736 -0.79420984 -2.5103724 0.312249 3.3204389 -1.1069789 -0.101974145 0.5698652 1.3550799 -4.527651 2.155242 2.245934 -0.5175212 -1.0089638 0.8642948 -2.3538046 3.1901228 0.8036243 -2.1686192 3.6271122 0.016851168 -2.064807 2.396726 0.24542251 -0.07771295 1.3558985 1.2588062 -2.2802477 1.1619886 -1.0462928 -3.26215 0.9392865 -4.7432714 1.1936084 1.8964936 -0.10998586 0.5775317 -1.3016824 2.0596373 3.3985195 -0.12636913 -1.4543355 -0.9135444 0.2677214 -1.7236043 -1.1946211 -1.0848938 -3.0758297 0.081943765 -1.053853 -1.2540579 -1.1575899 0.27847463 0.24047989 0.8912029 -0.22334269 -1.5712945 3.0100121 0.21420778 2.984381 1.0857259 0.25383186 -1.2577702 -1.8621285 1.3723009 -3.9492934 -0.018397272 -2.28486 -1.1703017 -4.3002386 -3.716679 1.2918668 -3.4432604 1.3927565 0.59318066 2.5881758 1.1880873 2.0567834 0.91590303 -1.5601722 0.6480265 6.112598 3.248784 -0.8020388 1.9352183 3.4777923 1.7851828 -0.33410358 -6.3505297 -0.477219 -4.200461 2.0884132 3.226355 -3.0628085 1.9941832 -0.049071535 4.875298 1.9540445 2.5659509 1.5505913 3.8685703 0.051870696 0.15919144 -3.097688 1.5938007 0.086256824 1.7107357 1.6759397	3-(all-trans-polyprenyl)benzene-1,2-diol is any member of the class of catechols that is catechol in which the hydrogen at position 3 is substituted by an all-trans-polyprenyl group.
5460343	0.7675494 1.2699897 1.567651 -3.3442783 -2.385236 -3.329948 -0.8770044 2.1587508 -1.4406829 1.9417422 2.0346768 -2.4845383 0.63826185 -0.9327062 -1.3478724 -2.6912224 -1.5964894 -0.13671693 -1.9278303 1.088398 -4.4907 -3.5545106 -3.940967 -3.6798115 -1.7767096 2.6701446 1.5024484 2.3725448 -1.348493 -3.5997434 -1.349591 -4.6287456 0.19525354 2.3085644 2.3246448 0.86715406 0.24467959 3.0899713 -0.6594444 5.117756 -2.4861581 -2.513588 0.37981516 -0.12915568 -2.4413242 0.6994437 0.4595521 0.30181804 -2.118376 1.7720313 4.112999 -0.47239116 2.6687725 2.494813 3.4199448 -0.106693 2.0973358 -0.35044825 -1.6099249 0.23798317 -0.03102979 -1.8888077 0.97165126 2.096499 -0.41760367 1.6009399 1.718396 -1.180244 1.6308657 -0.15180796 1.1940489 2.6603603 -3.4459321 -1.1767398 -3.22984 -0.8096767 -1.5255874 -1.232425 -0.4288411 1.9971925 -2.1622744 -2.2729332 -0.80387616 0.8873187 0.8185223 -2.3143334 0.16667752 2.81616 0.745957 2.3031726 -1.1155876 1.0288161 -0.5811362 0.5026858 -1.4156345 2.1937807 0.5948422 -0.122973286 -1.0859367 -0.50368947 2.4476008 -0.508142 -2.5738792 -2.5773013 -2.718784 -0.47828138 -0.7773276 -1.239849 0.32106966 1.646589 -0.9527247 -1.8220981 -2.6506972 0.8458185 2.2299058 -0.35280058 2.275671 -0.46886674 1.9442594 1.559154 3.5923657 -0.85461634 -1.7588325 -0.32738405 -0.34347647 -2.9296892 3.457444 3.756606 0.22556558 0.17935625 3.8506155 -0.76822275 -2.6952872 1.1682365 1.7591788 0.81022066 0.8276393 -0.55624056 6.2147903 -1.3834927 -1.285414 -0.0524899 0.5662621 3.5978527 2.7875762 -4.5992727 0.8029047 1.5134356 -1.0254965 1.5031483 -0.7820966 0.26457316 -5.006243 -0.8533033 1.1867361 -0.3879193 4.3053274 1.4369954 2.2525723 0.60439336 -4.371154 2.0403452 -0.3865571 -4.073926 0.886868 -3.899312 2.0192099 2.1176918 -2.6884062 1.307758 -0.18135934 2.3568754 -0.04335042 0.7742256 0.06329506 -1.8277458 2.8454273 3.442137 -1.6993133 -6.2397523 3.6519184 -0.21486124 -1.6910412 0.9190422 1.6390779 -1.0981573 -2.440297 1.9631708 1.7692362 3.3048716 3.4114244 5.282853 -0.7727034 -0.18484971 -3.078619 0.37620077 1.1496661 1.370296 0.46355742 -1.3203998 -3.195896 -0.5995349 2.743492 3.9420185 -1.5343735 -1.7097532 1.402236 1.8868414 2.3763115 2.6790226 -1.0385009 -0.32825136 -0.2130309 -1.3241913 1.7594128 -0.42657506 -3.458571 -0.946913 2.002807 0.5133233 1.0246464 0.105183996 -2.5899312 1.9283801 -5.289464 -0.9003701 0.4922259 0.88699377 -2.8047469 1.5691024 -0.87276185 1.2450885 -2.4185758 -1.5453181 3.3298001 -0.6140416 3.3710394 -1.3139325 0.3926374 1.4244493 2.1377797 0.55748963 -0.41965705 -1.4847862 2.3692887 -2.159331 -0.68482894 1.893375 -2.2352252 0.26727474 3.0270844 2.0454059 0.06328052 2.7590091 -1.1491446 -0.5169282 2.8854 -2.9910784 0.70711297 -0.7508681 1.9402592 -1.587677 0.3876012 -1.7097242 -0.04995428 2.010337 0.19491126 -0.0073999166 3.507693 -1.2448964 -0.70675844 0.040854186 3.331683 3.9038765 3.4668133 -1.374814 2.460055 -0.21806715 -2.6692204 -1.1871724 -2.3211799 -0.98329145 -2.5343697 -0.9945203 4.323781 -0.876102 0.08147706 -0.2912805 1.759158 -0.10851157 6.7452826 1.4712484 2.5867074 -3.5080225 -1.5952024 -3.557969 -1.3287073 0.40848953 4.042781 0.9314311	N-methyl-L-glutamate(1-) is an L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the secondary amino group of N-methyl-L-glutamic acid. It derives from a L-glutamate(1-). It is a conjugate base of a N-methyl-L-glutamic acid.
136165273	0.45691073 11.322843 -1.691807 -11.546558 -4.5744467 -15.361726 -3.5388384 11.265228 -4.565898 3.5226467 8.534881 -12.829519 1.8488986 1.8703814 -2.963637 -10.1609 -0.20466667 1.2613117 -14.2576475 8.201616 -17.946913 -12.451962 -10.661922 -15.241301 -6.382828 5.508743 5.9734306 9.114574 -5.060154 -16.010778 -4.872324 -11.552646 6.416281 13.987752 8.4440975 7.800558 1.6430253 7.510656 2.2699728 13.262673 -4.082423 -2.2528203 1.086074 -3.3092978 -13.72589 1.2921926 4.643368 1.0985167 -7.382267 6.3746634 16.286161 0.5799189 5.6232753 11.311531 8.213886 -2.6459017 4.1334844 -6.3510675 -6.985395 -0.41391313 1.3888122 -1.5925742 5.4780135 5.109707 -8.774685 8.069869 5.3792696 5.361282 2.4067438 -0.3003198 3.7308025 9.378899 -13.702779 -3.6743634 -10.819543 -2.4885945 -10.420026 3.5034528 5.8052382 12.199151 -10.0895605 -16.310934 -1.1361675 8.427744 4.0437746 -5.5470443 1.5793208 9.026511 8.601844 -2.2463448 -3.0252686 -1.2010102 -1.891423 6.6842294 -5.762376 5.7168 3.7042556 -6.9041934 -10.648584 1.8864694 2.2396712 -1.823868 -13.313685 -8.372524 2.9091358 -4.404525 0.11719916 -5.196992 -2.1718056 13.053447 -9.435393 -6.1096725 -10.466426 0.6539656 11.380028 -4.8961673 8.44336 2.7676585 8.174261 12.809722 9.013172 -5.9005127 -13.795314 -5.3918304 9.876834 -11.713335 19.923306 17.789318 0.59838146 7.7386575 17.907036 -0.95487815 -17.847956 11.113233 16.608246 1.2090894 0.44596854 -6.0351806 21.075735 4.785836 0.60204357 -4.470813 5.176972 17.779827 18.312717 -12.285447 -3.6672692 12.258987 -9.138633 1.6932905 8.234081 -0.54315984 -19.804787 -0.6363846 -2.7472546 -2.976288 18.111488 4.5399 8.899162 -9.723365 -15.806328 1.4263408 -12.362735 -10.504419 6.196735 -20.047222 20.66515 10.002998 -12.509401 0.54343927 -3.4402556 1.6215966 7.4880724 -0.4450185 4.9552712 -7.3936343 14.658898 11.543714 -7.821435 -12.398797 14.91954 -2.8791046 -8.528313 4.5530114 10.3232355 -1.1760759 -10.6496525 7.520885 4.6793547 7.2082934 20.948883 12.986977 0.4733873 -6.480444 -13.012943 1.8140285 6.564695 4.0084615 1.0087714 -4.978901 -7.1853414 -12.02704 7.3309493 12.78954 -0.009628274 -0.58716786 8.973362 0.33942986 10.619653 9.635372 -0.0022033267 7.072191 4.481103 1.8824201 13.745278 5.5215135 -11.558133 -0.39041707 1.48446 1.9606102 5.7375526 -8.838085 -13.834525 0.56529844 -21.828585 -1.8824451 3.4482124 -3.7657506 -7.3781204 1.3454505 -2.042844 8.915125 -8.936753 -6.414608 4.063462 2.0269635 8.601072 -0.08433762 3.4377189 2.7708719 10.047017 -10.014813 -9.631935 -3.0781317 2.210062 -9.297203 5.773769 2.6729126 -9.019351 4.523246 16.65693 8.77188 5.055733 9.171728 -8.248371 2.7930744 14.941023 -11.467585 2.4850342 -10.1955595 1.2930254 -10.400397 -7.0324335 3.8991365 -5.628044 1.9995737 0.25595227 3.893075 12.422216 -3.0459878 -3.440531 4.3336015 9.732604 14.798346 16.532621 -5.9693055 6.3731346 2.2695532 -6.4841228 -4.816549 -12.001592 -4.9482145 -5.519652 4.64731 13.15184 -4.7972445 -0.41643438 -0.131777 7.5454264 -3.8672304 18.0606 -1.1364783 14.376096 -8.525726 -1.1839515 -12.445407 2.9978008 0.058063835 9.585146 5.486304	5,10-methenyltetrahydrofolate polyglutamate macromolecule is an ionic macromolecule consisting of (6R)-5,10-methenyltetrahydrofolate(2-) with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methenyltetrahydrofolate.
44472447	0.63600826 6.1673775 1.9380428 -3.2401617 -4.7488513 -7.345953 -1.2388798 -0.7419496 2.2908177 3.8423178 3.7333653 -2.2090223 -2.0105538 5.010376 0.78292376 1.1604059 6.697758 -2.135653 -11.554888 7.3245883 -2.6911273 -8.211676 -5.9959683 -3.5739205 -4.8551645 0.46078095 2.1608484 6.9336877 0.124340594 -3.169645 1.8237438 -3.9925108 -0.91008246 5.479248 9.245137 1.2869996 -2.3484564 6.9960456 -1.2086751 -0.17127185 -4.972329 2.4449048 2.751719 -1.5963596 -1.4018513 -2.095612 -0.578066 1.88499 -4.0309205 7.992129 5.718069 -1.8028401 4.5566206 2.6191876 3.6706715 3.2847803 -0.87596947 7.0472164 -1.3962153 -1.3536029 3.0725312 -4.6673956 -0.044880256 10.410772 -2.5413253 -1.8506064 4.22352 0.38252407 3.738027 -4.266174 0.32060134 2.6381392 -5.6966634 1.489068 0.5624092 -1.1462489 -7.1768 7.963706 1.3276174 4.105495 -6.199022 -4.029679 -1.2884867 3.036034 3.5133262 -2.5421233 1.7879913 1.2791106 7.321038 -0.9330594 -0.33215892 0.67978317 0.46519637 3.0427108 -0.8176044 2.1497216 3.543804 -0.6048675 -0.9420328 -2.1155488 6.1071773 -1.911835 -6.417874 -2.9910696 1.0388001 2.3472517 -1.8016142 -0.80491173 0.7403334 4.5928903 -3.1356828 -0.3329845 -1.8660405 -0.71174747 6.113921 -3.653065 -3.8486881 2.355229 5.2681723 3.2987034 3.2130575 2.115787 -5.2763743 -2.2600336 4.2151413 -9.676934 4.9988155 5.755758 -5.4915495 3.4093037 -0.44184995 1.0537319 -9.791442 6.763637 10.520304 0.15943354 1.0205204 0.050253212 11.392955 5.9148283 -4.1394854 -0.33193684 0.48121628 3.0421464 9.67115 -8.902182 -4.2119303 8.179519 -5.124816 1.7576203 -0.20118642 3.9872549 -6.9841495 2.9777784 3.8386722 3.4962227 7.975041 8.039987 9.619285 -3.467783 -8.590283 -0.46944916 -3.9100502 -1.5976474 0.47979406 -1.325248 12.1710205 3.9703953 -5.661698 1.3461549 3.547437 4.8367977 3.2094555 -3.0672772 -1.9851567 0.47006708 11.142947 6.6937027 -2.7770581 -0.869933 -2.4380217 -1.4315085 -5.310149 2.7696471 4.2284756 0.2788861 -1.7955785 -1.6339343 2.9811263 0.3027865 5.877999 4.864785 2.3373256 -0.2552285 1.0329126 4.201071 5.95871 1.156127 3.9198072 0.47769892 -1.677708 2.1633139 4.131011 6.2400227 2.2398126 -2.0323098 0.7104372 -2.3113399 0.90270007 3.6773045 1.8229069 0.28736797 -3.7520106 -3.0112941 1.0047094 1.3243752 -1.9901683 -1.8168318 5.865602 -0.553159 0.6084324 2.6601493 -2.2236538 7.5755568 -8.0681305 -1.8723861 -3.9104877 4.193536 -0.8691941 2.9660032 1.9839308 2.073626 1.7309499 -2.1913636 1.3468088 -0.97115755 5.1042514 0.9851597 -8.190646 -6.6361494 0.5533221 0.013329096 -0.23596942 -2.078843 4.15612 -0.5104491 -1.047608 -2.3134878 -2.8372502 -0.040277615 2.7287915 2.125822 -1.6359191 1.7256949 3.9335093 1.8364165 2.1538486 -7.1551175 -2.0082881 1.1659973 -4.1281567 -3.2207882 0.95876706 -1.8401531 0.800951 -1.6928121 4.489188 0.8588341 4.5029297 -2.290748 -1.3115746 1.0765901 -0.9646861 1.4206244 7.093164 6.3570547 -0.2437534 -0.81605554 2.2239592 1.0586199 -3.8259993 -0.64401233 -2.584288 1.2809328 4.5473566 -3.4342775 -3.7400608 -2.2056887 5.659697 1.2059797 4.409416 -4.9961324 11.602182 -1.2214391 0.4063275 -8.554376 -1.7807454 -2.7456586 4.25762 5.557773	(allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid is the carbohydrate acid derivative that is the allyl glycoside of 7-O-methyl-Kdo. It is a carbohydrate acid derivative and a glycoside. It is a conjugate acid of an (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onate.
63107	-2.8970082 4.1857705 -3.73818 -2.511023 2.8808725 -4.814749 -9.702924 0.09325256 -2.2864003 -3.0065796 5.857766 -4.755979 -0.6573806 5.1701875 1.8790618 1.8149852 1.5907658 0.35873714 -11.146581 4.593639 -5.2852864 -3.054704 2.6934233 -4.841029 1.5810424 0.17545141 -2.9900355 5.7992253 0.44763187 -3.1229208 -2.9127662 -2.8697672 7.0651865 5.309443 -1.5109365 6.5324764 2.6609209 0.68315285 1.6219544 -2.1721902 -3.5682986 -1.8142629 2.040538 -6.5393496 -1.1652248 -3.3427474 7.783603 -7.6619334 -0.9897343 3.0959783 4.2632093 1.4065901 6.951305 2.6219213 0.68672717 4.0147877 -5.7145724 -3.6872237 -5.988082 -0.06987561 -0.75471467 1.9837105 0.21508172 3.3566465 -1.1220174 2.0270479 1.0591108 3.9019945 -2.9935005 3.9492307 2.7015479 5.2186923 1.604213 -1.6956031 -1.9976814 -0.94964355 0.048784267 5.3957596 8.751861 7.369908 3.420669 -3.359306 0.3636549 -2.4453504 -1.4269983 -1.0946381 -0.46684402 0.6031523 7.9710608 -0.46326894 -0.9988457 -6.7359576 0.28130296 2.406941 1.1061931 3.4534538 -3.8112845 2.6833754 -7.5363197 1.1708113 1.2486812 -3.0693514 -6.188332 -2.636221 2.8472276 0.9714638 -0.50029963 -1.5006685 1.0663103 1.5981116 -1.9386401 -6.4238777 -2.3884757 -4.041852 3.7538712 -3.1254997 3.4256997 2.070116 -1.8658097 3.2449617 2.2605653 -5.9045935 -4.078222 -1.8423922 4.5963125 -2.147473 2.6933959 2.3931441 -0.14419855 -0.00738468 2.924746 -1.8807197 -7.647322 4.303545 6.590377 4.672488 -1.4041014 -2.8046644 1.8670526 3.0384545 0.6265733 -0.33414015 -0.024206623 -0.4733018 5.762787 -8.548122 -3.4123435 2.8163662 -6.3127623 -0.15087928 6.9462776 -3.8404176 -7.390005 0.8085313 1.103601 0.22898093 5.8843827 -1.8724471 -4.3988485 -5.1398144 1.2354792 -1.5962038 -4.856739 -1.5931059 3.6864653 -4.555146 11.235399 3.6883674 -3.0722804 -2.1633127 -2.856985 -1.0753285 7.056061 -3.7161243 4.2352557 -5.006098 2.6219988 -5.065806 -4.0361934 0.9220459 5.1428185 1.8260171 -4.2465925 -3.4394248 5.06846 1.3520274 -7.7886214 3.6635523 -2.0429485 -0.77764297 8.709411 -0.26466537 -1.0148189 -1.6805995 -5.530942 -2.8115342 2.9499416 -4.207225 -2.2944314 -2.8529336 4.2115335 -9.238016 3.5019584 0.228252 1.2277124 1.4694743 -2.7682095 -1.7142397 4.651336 -0.44069743 -5.0746913 8.541084 3.695799 1.1308959 5.408272 0.36365393 -2.7814765 0.43842474 -3.3802211 -1.0641731 5.26101 -10.059861 -5.3975635 -2.6689777 -2.7896094 0.25782436 5.1825733 -9.418922 3.6543584 -4.1078434 4.819765 8.307196 4.4180737 -0.7440821 -2.6714985 0.5802323 0.29230195 1.0873083 -1.2363164 3.6023493 -0.577374 -6.781209 -1.6929551 4.4808173 -3.8076298 -2.3160086 6.2534246 1.2041497 -5.4256134 -0.3017937 0.59399605 4.6246815 3.9889512 -3.0011823 -5.036952 -2.7893317 4.451557 0.07494177 1.7355329 -6.1818476 -0.4070803 0.318285 -4.061201 5.290727 -7.262042 -2.3271794 -2.0858557 0.21760003 0.5318447 4.2579193 2.9327073 -4.2387867 0.77108145 7.855956 10.264075 -6.185938 2.6650774 6.962147 -2.6629846 -0.25628892 -8.931888 -6.9907784 -3.5703452 6.2492127 0.60500515 1.2049273 4.248682 -1.978173 2.7920916 -2.3311498 0.16030191 4.5521917 2.1965387 -5.3402843 5.731168 0.746438 2.248719 4.450091 -0.6426795 2.3834903	2,4,4',6-tetrachlorobiphenyl is a tetrachlorobiphenyl that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a p-chlorophenyl group. It is a tetrachlorobiphenyl, a trichlorobenzene and a member of monochlorobenzenes.
9963	-2.1850123 3.730411 -2.0209203 0.029368836 0.75406873 -3.73342 -5.924314 0.24947856 -2.7501824 3.198711 3.9286804 -2.3708014 -1.3054641 4.794574 -0.41901302 1.2055898 4.7617655 -1.531481 -5.982432 4.322755 -6.698871 -0.5583279 2.5351653 -4.67597 -1.7211946 -0.84909445 0.2835907 3.2056541 0.851181 -1.7402103 -2.7453065 1.078348 3.0328927 4.3666663 -1.6084715 3.0268526 6.6110835 0.8135029 -1.0624375 0.470388 -3.2942557 1.0459342 0.47279337 -2.510706 -3.6083162 -2.2590718 4.583011 -2.7005043 -0.2297652 0.62032413 4.144929 3.1983736 3.23094 -0.33329627 -1.0810452 1.5430679 -0.7340024 -4.6542273 -2.6357453 -1.250948 2.6433623 -0.34777686 0.70079356 0.20333567 -0.56432813 1.7113401 1.5669042 0.36625272 1.6105918 1.7010831 -0.9069052 3.462432 -0.2890803 0.787952 -2.581457 -2.6143463 -0.919929 1.6939895 5.5559006 0.59141815 4.8776126 -2.288794 0.112918295 -0.75288814 1.5207335 -2.969532 0.7926905 0.37641948 5.417839 0.74319345 -4.0473638 -6.8114815 1.2968881 1.3001066 0.6441848 0.9235661 2.7127047 -1.3940006 -4.4038863 1.5147642 0.40550548 -1.5422883 0.122382864 -1.34806 -1.0661441 2.5581493 -0.60643303 1.1740456 0.88380194 2.5797436 -2.600289 -1.777802 -0.8563424 -2.3923712 -0.13493828 -3.050001 -1.4908131 1.683416 -0.076730564 1.9864116 2.6307595 -3.576549 -3.6464067 -2.4483013 1.6715859 -2.9990134 4.9049225 4.9661736 0.36127985 2.6835177 3.4800916 -1.2347372 -7.426096 3.3638072 3.8549044 4.005473 -1.3067137 -3.6234152 1.0366226 1.9669567 -1.2009863 1.6075356 2.2578123 4.705 6.8540196 -7.8973813 -2.8517969 3.1263354 -4.141073 2.894464 2.7975607 -5.773972 -3.8438318 3.4958887 -0.97201425 -1.2021219 3.5687623 2.343107 0.90789115 -3.0410562 0.43091065 -1.241764 -1.5694768 -0.51442397 -0.58993137 -2.4585729 7.421324 -0.10962887 -2.9218137 -2.723308 -1.2142541 -1.0991327 6.269793 -0.12540865 5.3640976 -4.4015574 5.6785946 1.0041654 -2.8260114 1.4553542 7.316223 0.44884935 -2.6735363 -1.554537 4.8929996 0.6399769 -5.9881134 1.354968 1.5713161 1.9628431 8.229425 0.49992597 0.31517255 -4.450769 -2.3439646 -1.3876865 2.9454744 -0.77240765 -2.131102 2.0379226 0.5493087 -2.218717 0.5427955 2.0312726 -1.0437233 1.7901417 -0.79676926 -2.775197 4.342694 2.908955 -1.9844347 4.4267836 0.81863195 2.1837893 5.685009 1.9384565 -3.5534964 2.5025318 -2.6447692 -2.1903722 3.3906064 -3.733035 -5.6073923 -3.8036702 -4.404349 -0.6187232 1.5319986 0.92004454 1.8788598 -1.1724832 3.1160913 9.525933 1.3135867 -2.0100303 -0.9415536 2.093382 -2.209375 2.3784924 0.9755698 -1.2310052 0.3973748 -1.0021253 -1.8174372 4.6312747 -0.8638053 -1.9795561 4.4737625 2.4316888 -5.3403974 0.84559745 2.4138298 6.5666976 5.3139176 -0.9133908 -5.8607244 0.9164277 2.615463 -4.339113 1.2689929 -3.2037458 -2.1119955 0.60957015 -3.0820897 0.59793544 -4.871572 -2.8405237 0.85530126 -0.31363195 0.83070236 1.3216078 2.206638 -0.47050285 3.299099 4.661668 9.250569 -3.3187888 1.1573634 2.0811372 -1.3608439 -1.297941 -6.315052 -1.5393739 -4.865987 3.522455 2.4227011 -1.4816784 -0.11019328 -4.1927757 0.29056627 1.5952018 3.447257 2.14655 4.653482 -2.3504207 2.02932 -5.207371 0.5369963 4.05898 2.4770865 3.7190478	3-trifluoromethylbenzoic acid is a benzoic acid carrying a trifluoromethyl substituent at the 3-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.
10568747	5.6669154 8.486073 1.1117947 -6.6466484 -2.6040025 -6.8069034 -6.072963 4.3085847 -9.023021 6.824761 10.726658 -7.035676 5.514568 1.8115551 1.6973566 -5.91805 5.927549 4.35425 -13.561701 4.019847 -3.1541255 -5.847828 -1.1440766 -9.9931345 -6.179322 4.4515615 6.5441027 11.715353 -6.3544803 -7.666222 -1.5671517 -4.016637 -2.862203 5.971311 11.974532 7.650378 0.5062378 6.706097 0.69940436 5.7355275 0.96453655 -4.6538424 -0.12859444 -0.78634554 -7.939263 4.04133 -1.1675216 1.2462137 -2.9639 1.7665966 7.0382924 5.4996223 4.0153985 5.800545 0.5973995 -3.7562704 -2.3720798 0.8113741 2.4569454 -4.7248406 0.81669104 -7.3676095 -0.27878925 9.239952 1.5895089 1.0658172 3.0562575 0.11376725 5.514518 -7.293786 6.335724 0.328936 -6.8057327 1.1157683 -2.3132799 1.0396113 -6.2274375 6.763786 3.4574356 4.761893 -4.7580457 -0.47734618 1.3402625 9.854321 1.8672223 -2.3383837 -3.9298344 -0.59686375 9.709691 -4.969827 3.2697284 3.6573792 6.6383204 -0.13272193 -1.2413459 1.4581465 -0.633792 -0.73212606 -1.1655806 2.704669 4.414336 0.04571323 -6.135226 -3.010219 -5.1634393 5.762635 -2.6161695 1.176149 3.5350318 5.366566 -4.425638 -0.16020045 -11.050391 -5.2924795 -0.98199886 0.077909365 -5.948755 7.8610835 4.732733 9.884792 10.686124 -0.3816499 2.745203 0.9238544 6.6425643 -14.7357025 8.66013 10.427073 -3.7982285 6.9192743 9.105655 -4.5698876 -5.2783494 3.0605145 7.503594 -5.5142374 1.7519158 0.3797472 13.233765 3.7433944 -1.9739889 1.1354403 2.4927967 5.8352613 8.448633 -15.433929 -4.9058313 7.3810725 -5.9953723 -1.2663833 -1.841151 -2.1943583 -9.348513 3.446223 0.63877845 -1.3270524 0.36946434 8.861904 13.25522 -2.3626943 -11.408479 7.1159334 0.5286248 -5.4016285 8.154314 -0.3415636 4.542252 10.0971985 -3.5705297 4.390197 -0.73390675 10.386381 -1.0234429 3.3828962 -3.364961 3.104636 12.467241 4.3405566 -6.1766644 -6.366688 3.8662949 0.24289931 -9.0099745 -0.2756065 6.2338734 3.7552004 -6.1878595 -1.2289164 1.9561368 6.294207 4.05992 11.255012 1.9780709 -3.7654662 3.822834 5.627569 7.77981 2.8205254 6.0174713 1.7996869 0.11070189 1.6863328 1.4294008 0.3397973 1.3338938 -4.7470436 1.8612 -4.73256 4.9870515 -1.9524682 -1.1137531 3.3646924 7.2623878 -7.477865 5.4777627 -3.8502214 -1.2718205 -6.5867023 6.4434433 -2.9787774 -2.1853745 9.398424 -5.8640194 4.6329837 -13.37482 4.7321415 -6.5995855 1.5167458 -3.6163905 5.8434963 3.4397147 2.5589018 -0.47614673 -4.4632883 2.5063136 -2.5147812 5.558782 -4.3843846 -6.289438 -7.8870673 -3.926101 -1.7165214 1.339807 -4.22318 1.1052696 4.5265937 -2.9423141 -0.22228129 -4.5785584 7.8161607 7.5505056 2.0210254 -0.55370456 2.119991 1.5023205 -5.566783 9.602445 -1.6853808 -7.540728 -5.681547 4.6081734 -6.916915 -3.6338348 -3.979913 1.2618657 4.2401385 8.884373 -3.1285574 7.14832 -3.0960712 -4.1496134 -2.43899 1.5806692 2.707037 -0.49261236 10.211956 -1.5650901 2.2296364 4.94538 -4.106585 -8.773557 6.734796 -3.1155183 1.8485196 6.5160046 5.008513 1.0410206 -1.5261282 7.600412 6.707131 6.644713 2.0440109 3.6029518 -1.2187971 0.9851544 -2.2716556 1.5363888 2.2630239 4.2550726 3.3795514	(6E,8Z,10E,12S,14Z)-12-hydroxy-5-oxoicosatetraenoic acid is an icosanoid that is (6E,8Z,10E,14Z)-icosatetraenoic acid substituted at positions 5 and 12 by oxo and hydroxy groups respectively. It has a role as a human blood serum metabolite. It is an enone, an icosanoid, a long-chain fatty acid, an oxo fatty acid and a hydroxy polyunsaturated fatty acid.
29073	5.857589 3.8271112 -2.4765105 -0.77826333 -3.5619078 1.5679762 -5.2651744 -0.59137034 -1.1048162 5.7820597 5.9610133 -3.7372775 1.0922781 10.46316 1.6141402 0.23552242 8.816327 -1.171708 -3.069508 3.4114635 -2.6872253 -4.3361588 -5.641718 0.9514219 -4.383759 1.1211022 -0.7486547 9.490548 0.026406035 -3.2754316 1.1014609 0.517251 -1.6250333 3.3523576 6.36556 -0.8229834 0.6499347 1.9627448 -2.5993376 -0.40072134 -2.9991946 1.4474635 9.976728 -2.3314724 -0.26470327 -2.5481386 1.5328282 -3.0887597 -1.4730637 0.788258 4.1648135 -3.7500815 1.1877503 0.53362 -0.26750124 5.9631934 -0.16269664 3.9722877 -0.9419496 0.91741514 4.233697 -3.663744 -3.4170413 7.098408 -0.53196365 -1.345452 0.32512736 2.9024982 0.65329444 -1.593565 -1.1414428 0.4307347 -1.9884119 -3.471951 3.9994562 -1.8613739 1.1567311 7.0458055 4.4738975 3.6295023 -1.9681084 -1.2340078 0.8758234 6.26891 1.6855078 -3.3817492 1.2513874 -5.1959805 9.438484 -3.8378437 1.7669829 -0.45749313 -2.7837274 1.5625728 -1.4023194 4.7355485 -1.725323 1.02598 -4.2278886 -0.4942381 1.2232705 -8.931992 -3.7041843 0.42592415 2.466787 2.985342 -3.6382773 -5.397752 -1.704553 3.9379392 -3.2879958 2.4407132 0.8900556 -1.0962095 3.7571924 -3.0137417 -0.19237992 -3.3015082 3.524607 4.9704022 0.28232133 2.520683 -1.0219424 -1.4415323 5.3859005 -5.718026 4.082234 -0.23765777 -0.18734601 5.643726 1.0034304 0.98490715 -7.8769736 0.09153552 5.31245 2.5323167 2.244619 2.7098572 4.9688945 4.933519 -2.5623918 -0.94421554 0.33157974 3.7980595 -1.0154791 -3.7285697 -4.207763 2.6042836 -2.4783776 -0.24991888 -5.2347836 -1.986685 -5.3673215 2.423138 3.141555 -2.9947245 0.86741775 3.5624552 2.055567 -3.0958838 -0.6288468 1.7973865 -4.0525365 -2.7694647 -6.257602 0.59210455 2.4048486 1.5941173 -1.3139596 -2.325529 -1.4987891 2.1551359 -0.8512454 0.3166436 -1.2913265 -1.7954314 -2.5268795 3.2568867 -0.10074073 2.8543234 0.0199866 3.0853946 -3.277946 -0.36376867 4.066441 -1.3418856 -5.6868744 2.2383475 -0.029501796 1.5336386 5.1492047 3.0978322 2.421028 -4.7635307 0.2767588 0.2098596 4.554315 -2.1985977 1.5137544 2.213162 3.2696295 -0.2159701 3.5301762 4.3235793 1.2269322 2.131246 3.4968648 -2.2503438 1.8527817 3.348421 1.0606173 0.5962311 -2.365276 -3.2776165 2.9286163 -0.15486968 0.78510576 -2.9292028 -0.10155784 2.02085 4.3882003 -2.6011422 -2.6109316 -1.4117304 -1.41853 -4.3124437 0.21843666 -0.7284921 0.2644396 2.417957 -0.6109476 -0.2682411 4.736377 -4.069859 2.4730458 2.6550872 1.1046523 -0.30306122 0.12810057 -7.043084 -2.8976 -1.4754806 -3.9896152 0.7724101 -5.5811086 -1.8058136 1.0612133 3.7559571 -2.0746498 -3.079542 -0.008614406 3.0958533 0.9203941 0.08949438 0.30905586 4.0540986 3.920391 -1.9830525 1.6828486 -2.4531133 -5.563381 2.2680714 -5.0634675 -1.0217243 -6.4117994 -3.3243487 0.7683704 -1.4694744 2.191122 0.32443634 -0.7278625 0.29235187 -2.4900916 6.797029 1.043295 -5.119315 -0.3778877 3.2988594 -1.9586269 -5.1356215 -9.223762 -2.3587792 -2.827923 1.4867469 -0.5743858 -4.372796 -6.6856413 0.18499619 4.109006 2.7780857 1.0853288 0.3086563 6.2259374 3.4470553 -2.686143 -6.618273 1.7362251 -1.7067821 -1.6414856 4.3513317	Beta-chamigrene is a carbobicyclic compound and sesquiterpene that is spiro[5.5]undec-2-ene which is substituted by a methylidene group at position 11 and by methyl groups at positions 3, 7 and 7. It is a sesquiterpene and a carbobicyclic compound.
437	-1.5561945 3.0227952 -1.4952841 -2.7206864 0.09363634 -4.5214806 -3.5283475 3.359879 -2.0310206 2.0805666 1.6247783 -3.4092214 0.8426053 0.89927006 1.0493834 -2.432712 1.4832864 1.1455712 -4.663728 1.9463512 -2.7562754 -1.608975 -0.54141504 -4.1004653 -0.1362302 0.71933395 0.1047602 4.2226443 -2.418224 -4.381308 -1.4867991 -2.2562833 2.4547613 3.0146704 -0.41056526 2.6559007 2.2421596 2.8869114 0.72556996 2.7652347 -2.6740832 1.4898044 1.2863038 -1.4418696 -4.4587145 -0.6918889 2.6249218 -0.6085845 -1.7137419 1.8309822 3.3674693 0.4385388 2.8872828 2.9278722 -0.23547032 -0.53141874 -1.2981191 -2.6141403 -1.7719448 -0.5934982 0.4652025 -2.768223 1.2105994 2.1073592 -1.98931 0.70750123 0.39684516 -0.23989469 1.3593265 1.1611433 0.47969565 3.220368 -2.3852026 0.3443361 -1.8875382 -0.6393998 -3.5511663 1.2397606 1.940476 3.4868224 0.45621902 -2.3401804 0.6413506 1.0139493 -0.52246714 -1.1252836 0.6971435 0.29709238 3.2558062 -0.46739 -2.015345 -0.9609644 0.5525659 1.9042693 0.1399674 0.113904126 0.066915736 -0.0743774 -3.116978 -1.6047833 -1.4416775 -0.7385687 -2.8057837 -3.2076836 -0.37499475 0.46731424 -0.9098913 -2.347606 0.16071464 1.836387 -0.41031107 -2.3195653 -3.557161 -1.4286029 1.7375124 -1.2885967 3.1545527 2.777973 0.75298804 3.4161158 1.0751982 -1.0603623 -2.8695924 -0.8095692 2.9188392 -3.188601 4.0626607 3.6488578 1.2805629 0.8410567 3.494733 0.7044719 -4.080053 1.2616786 3.7422817 1.2155966 -1.3686016 -2.0964077 4.7822924 2.938626 -0.9177581 0.5538887 0.17349061 3.0860972 4.9685936 -6.8532457 -1.1762357 1.5651131 -4.496609 1.8081337 4.0393624 -1.811671 -6.6201854 0.35343295 -0.17406936 -0.23265444 3.460481 1.465308 3.762485 -3.6586533 -3.6509156 0.55883634 -1.8647826 -2.4566104 1.7031448 -3.9171846 6.0663366 2.2280319 -3.0369363 -0.60600066 -0.2196711 -1.0979004 3.9194195 0.678887 0.74922806 -2.0941439 3.7453504 1.2842137 -2.984953 -2.3350098 4.238701 -1.4640149 -3.6299253 0.05734396 4.4110856 1.0862106 -4.4785414 2.0284948 -1.2728844 1.7666326 6.546725 1.3428785 -0.036702663 -1.5604353 -3.0114756 -1.2725269 2.645192 1.2552944 0.50986004 -1.4033983 -1.7795538 -3.9126842 0.99833095 3.1933718 -1.1772026 0.9676486 1.7530423 0.767702 4.225211 3.1535363 0.4017221 3.6439028 1.9595771 0.06848702 3.602435 -0.1746929 -3.3392828 -0.18439953 1.6900902 -0.8728022 1.2079489 -1.6606276 -5.263929 0.36782408 -5.3660583 1.6022891 1.8613659 0.7695613 -0.6955072 -0.8914766 0.025266081 3.42823 -1.2018325 -2.322666 0.13046136 2.389097 0.9459744 0.13499397 -0.11475587 -0.23649159 -0.03494186 -1.5791212 -2.8746061 0.39545894 0.41129074 -2.8472226 2.9419746 0.9873201 -3.3580744 0.60713875 3.704515 2.2049487 0.5837327 -0.9386239 -2.3264267 0.5532699 3.6009924 -2.48786 -0.8519902 -3.3961844 0.04120457 -3.0016148 -1.7618201 1.160089 -1.9519362 -0.26039973 -1.0098363 -0.6638024 1.6000466 0.17905104 -0.70621145 -0.07742668 3.5777402 4.9525404 4.836 -0.98848665 0.16973145 0.73060876 -2.0977678 -0.12869367 -3.4211476 -1.4178792 -0.23733415 1.4631968 2.608249 -1.8058758 1.8779786 -1.0585511 2.0473812 -1.0714194 4.7650166 1.0828514 2.616156 -1.5193933 0.42568004 -2.8209367 1.6996876 -0.036513463 2.512445 3.221486	4-oxo-4-(pyridin-3-yl)butanoic acid is a monocarboxylic acid that is succinic acid in which the hydroxy group of one of the carboxy groups is replaced by a pyridin-3-yl group. A byproduct of tobacco-specific N-nitrosamines generated by cytochrome P-450 which catalyzes methylnitrosaminopyridylbutanone hydroxylation, this nicotine metabolite is commonly found in the urine of smokers. It is a member of pyridines, a monocarboxylic acid and an aromatic ketone. It derives from a 4-oxo-4-(pyridin-3-yl)butanal. It is a conjugate acid of a 4-oxo-4-(pyridin-3-yl)butanoate.
46906044	0.98598135 12.790193 -0.84012574 -6.40417 3.5580761 -14.432951 -7.5716605 9.476252 1.7451571 7.6321282 9.790958 -14.225165 -5.310111 10.964873 5.407944 -4.5060368 4.8288975 -2.7296033 -21.89007 10.406146 -13.020635 -9.112662 -16.233374 -10.416659 -9.813666 2.8057978 -0.044040263 11.434674 -0.18645823 -13.861406 5.3723125 0.4656211 1.6775018 10.61809 15.825902 2.1473637 0.45245042 13.805684 3.0157313 -1.8645962 -9.5591545 0.2836507 0.078990035 -2.352783 -9.816695 -0.19092421 4.296207 -1.5414023 -0.6214842 9.861868 12.28712 -3.944561 8.076883 5.6395087 10.17425 -2.0012407 0.5078163 0.9889841 -6.569714 -6.0364904 2.5613837 -6.896651 5.907726 11.103983 -7.872422 2.8648942 3.3726556 1.4342376 1.8198574 -0.6038045 -1.469468 1.0168422 -11.10638 2.917538 -3.0203426 0.6093888 -8.616652 11.878507 5.8584695 6.211291 -10.008791 -7.9616675 -0.19658461 9.613898 5.0058203 -4.317751 8.173929 3.080349 12.983929 -8.367953 -2.8100555 -2.4447892 1.1302606 0.2265504 -5.349835 0.39258045 2.6937578 -2.2492592 -0.25751978 0.38187653 3.6320856 -1.1362468 -11.0046625 -1.5840714 4.0930104 1.0185705 1.1837198 -1.1839442 0.6331734 12.926282 -10.969767 0.79153335 -6.413771 -3.9817326 13.39107 -6.7479916 -2.1262152 6.4702253 11.179136 11.961493 10.932067 0.06662813 -15.294292 0.19929937 9.972467 -17.369928 22.983313 12.993153 -3.5114706 11.189656 7.7317295 1.6287885 -17.962702 16.688383 19.716251 2.0491238 5.2585387 -3.4243488 18.446857 9.791124 -1.3631333 -1.9841558 5.957241 10.124069 16.568867 -10.949132 -6.542298 18.429146 -15.987774 0.94329655 9.39428 -1.8398277 -14.217387 3.7333276 -3.9843032 -0.037665408 13.584229 9.622176 16.939016 -7.3770785 -11.696474 -1.9264718 -17.404509 -5.818586 3.3043327 -11.319003 25.652784 10.9694605 -8.169316 0.759068 3.186563 2.9570189 10.9401045 -3.1991103 2.388066 -3.9682734 11.396792 7.267551 -6.4323664 -2.9364274 1.4134691 0.2282457 -5.358056 0.3850474 10.946279 -0.01032757 -2.1372218 -0.54949254 -0.121758044 -0.5130274 15.8925295 3.6090808 2.0666378 -1.7191452 -2.474825 2.3311732 -0.41576013 -2.3226945 1.6595312 1.4898593 1.2937789 -4.2453637 5.2406516 10.614978 3.3357666 2.0055773 5.277264 -3.891766 4.463563 9.961297 2.4916887 2.7294734 1.3119115 3.1687765 3.614086 8.957566 -0.8373064 2.0169938 1.5564734 -1.248514 0.7963664 -11.160176 -8.211987 1.079182 -9.707508 -6.3476396 -3.820298 -2.374623 0.58223855 -0.26310894 -2.7664073 4.5900874 -2.9685733 -1.4098759 1.6319724 5.21688 6.484061 1.1896207 -4.6284485 -2.8866165 2.0893073 -6.9001007 -6.8214855 -1.3043242 2.5251124 -1.6639844 3.0908487 -4.0856233 -8.526246 -2.1088018 12.230533 5.497051 7.950453 3.6313744 -1.4126197 6.2892847 4.381198 -14.948741 -4.5983477 -6.272803 -3.9491708 -5.2575045 -3.113291 3.9664166 -0.92828906 -2.32908 1.9117216 2.0644994 6.764379 2.084797 -2.6069176 2.4411151 6.326241 2.6955757 19.020063 -0.50798565 -1.036654 -4.759891 -2.1238747 -0.31927687 -6.1087937 -4.3664513 -1.6899394 3.1103766 8.053573 -8.603762 -0.5121517 -6.584858 6.058466 -2.13512 9.612992 -3.9869204 13.571029 -5.880795 2.0190248 -14.26231 -0.86656773 1.9816148 3.4324403 4.8237324	Alpha-N-acetyllysine-N(6),N(6)-dimethyladenosine 5'-phosphomorpholidate is a phosphorodiamidate ester of N,N-dimethyladenosine in which the NR2 groups on phosphorus are morpholino and N(2)-acetyl-N(5)-L-lysino. It is a phosphorodiamidate ester and a member of adenosines.
15553	-1.4607291 3.5043633 -3.1730177 -1.7501266 0.8794782 -2.816252 -4.8637753 1.1994759 -0.40464562 -0.8379012 2.916064 -3.4831822 -0.54805905 2.2735355 0.61854184 -0.16022721 1.0635319 -0.0071735233 -6.5986643 2.970316 -2.9432018 -2.5330942 0.46330956 -3.5911827 -0.23454906 -0.4094297 -0.9921301 2.870468 0.15577157 -2.347402 -0.75564253 -1.3357393 3.9836395 4.5501814 0.5253427 4.1757574 1.4781146 0.9612078 1.8447937 -0.35028744 -2.1458151 0.4064381 0.380324 -3.1675599 -2.0079844 -1.2826191 3.5737774 -3.2490187 -1.1806803 2.0935683 2.7901251 0.81555223 3.3298695 2.8280272 1.491476 1.9362144 -2.9448133 -2.086315 -3.176016 -0.68251187 0.25080702 -0.15435135 0.8232176 2.4584115 -2.4765112 1.3446764 1.3225017 2.8624136 -1.4449698 2.5275357 1.646247 2.7393363 -1.3659357 -1.6647112 -1.6009004 -0.34720793 -1.1487037 2.3918898 4.635061 3.9060297 0.69016075 -3.0810177 0.25287616 -0.29538804 -0.5642171 -0.9829687 -1.3883812 1.6757169 3.440902 -0.7437768 -0.89801115 -2.8318174 0.34939927 2.0011637 -0.15956843 1.5706612 -1.2703483 0.22686133 -3.7635605 0.35301614 1.1097128 -1.7903135 -4.3008213 -1.7135736 1.7114736 -0.10112024 -0.29231626 0.04507162 -0.25313747 1.2436583 -0.8028811 -2.8733504 -2.1491487 -2.8416803 2.4127529 -2.0401828 2.5158057 2.4568436 -0.2121528 2.6072202 1.4932556 -3.0301447 -3.2780066 -1.4871541 2.5553598 -0.52307796 3.97825 1.6887547 -0.44086123 0.6595637 1.9194819 0.2385789 -5.4574556 3.602008 4.6174784 2.1934464 -0.12163805 -1.3616487 3.704899 2.4449458 0.3799439 -1.2215049 -0.94839835 0.86201733 3.404298 -5.2033787 -2.6132817 2.947241 -4.1551723 -0.010188948 3.194947 -1.5275778 -4.4507475 0.18786894 0.8190228 -0.32677284 4.665537 -0.31038892 -1.1339952 -3.2177503 -0.50557166 -1.33213 -3.2076092 -1.0208433 1.6329515 -4.0586195 7.5062213 2.3891668 -2.6599333 -0.85525393 -0.9517899 -1.1660455 4.8057866 -1.7858819 1.7001728 -2.0197556 2.2997394 -1.4826436 -1.4187365 0.21007495 2.7917998 -0.57832503 -2.4727113 -1.1142842 3.127652 0.71877974 -3.7572203 1.589588 -0.5180505 -0.79197085 5.549179 -0.018797934 -0.27452123 -0.80829775 -3.0435228 -1.5378253 1.3909848 -2.6405404 -0.6044866 -1.8010107 0.8256186 -4.354061 1.2303977 2.1207924 -0.09442881 1.1175705 0.13388252 -1.0200238 3.8669982 0.6872699 -2.6494184 4.4456997 2.862641 1.6610153 3.9200304 0.8389998 -1.9671719 -0.36821678 -0.9548014 -0.29161286 2.024695 -5.243566 -4.1995053 0.07114126 -2.7335691 0.13434201 2.3616655 -4.268381 1.5374849 -2.025365 1.7906377 4.4045 0.5397325 -0.9756751 -0.85997695 1.1624215 0.9319328 0.35983706 -0.8982442 2.1995587 0.037424322 -3.8870966 -1.4296461 2.2153661 -1.6756002 -2.1948938 3.5631742 1.0678117 -2.8329008 -0.49255183 1.8515536 1.8962711 1.6797415 -0.97034484 -2.78043 -0.941301 2.9384875 -1.4876252 1.5481529 -3.3185766 -0.5237638 -0.95695794 -2.1820173 2.8043313 -3.5881426 -1.1066912 -0.97139674 0.8913482 0.7025646 1.5607289 1.2674882 -0.8031176 1.8906096 4.629388 5.8579755 -3.552557 1.2927327 2.282987 -2.0843031 0.040878505 -4.1628976 -2.6668441 -0.24905252 2.9261947 0.4885666 0.085729256 2.3077672 -1.3248104 0.55516315 -2.3189108 1.5020267 0.77881855 1.5349029 -3.1672287 2.1236556 -1.0755551 1.5495328 2.3828993 -0.015697598 1.4492893	Clopyralid is an organochlorine pesticide having a 3,6-dichlorinated picolinic acid structure. It has a role as a herbicide. It is a member of pyridines and an organochlorine pesticide. It derives from a picolinic acid.
3647	-2.7802172 3.6776595 -4.9596744 3.1632385 0.40315536 -2.9970098 -6.5708714 -1.1047075 -2.0381413 2.377853 5.4985585 -3.1668365 -0.7971039 6.235656 -0.651872 0.8337914 5.29304 -0.4714496 -9.32344 4.5943317 -9.374011 -0.73469955 3.5245938 -3.3988948 -3.236155 -0.8897322 -0.6684002 2.0129902 -2.250888 -1.3452054 -5.0703306 1.3628327 4.6733923 8.906444 -2.0395782 3.647061 3.9932168 1.4824439 -0.6725416 -1.1667653 -1.1738539 -1.2532 -0.191038 -2.3409543 -4.0250726 -1.7927238 7.3845487 -4.532932 -1.8009241 -0.47674763 4.5488195 4.248773 5.890415 1.6985505 -2.4844766 5.539451 -3.413898 -3.4385753 -4.528804 -3.4493048 3.840802 1.0275607 0.36517757 1.0613074 -2.6068873 0.707631 2.8048375 4.297481 1.2592849 2.9601562 0.4947165 4.4062114 -0.9001076 -2.1725779 -2.7558694 -4.5062532 -2.675527 4.597373 12.430512 5.5760074 7.409096 -3.277366 -0.16992019 3.7262979 1.1268779 -3.1961899 0.08175736 2.0433986 9.935606 -0.7668891 -4.8866816 -7.516502 -1.6858771 2.0506475 -3.1121814 4.634655 6.4749446 -3.070799 -4.6751885 5.383523 0.31853062 -3.2295432 -3.2374651 0.8535872 1.8981513 1.359688 0.3148511 0.27797475 0.6895934 5.1860337 -7.635529 -0.8762152 0.578969 -3.2353778 1.0996327 -0.84170765 -2.0740037 -0.42767888 -0.60702586 5.412538 4.245903 -5.714137 -9.539881 -6.345149 5.335515 -4.7467794 10.119617 2.3238778 1.6973524 7.084661 4.964334 -5.120787 -8.238008 4.770094 8.09903 2.7022848 3.1047344 -5.828056 0.065061405 4.7742615 -2.1992936 0.18719089 3.2485414 5.953037 9.209078 -3.802403 -6.590569 6.7996817 -4.0642004 0.16024059 3.7321036 -5.9577336 -4.357086 1.6122333 -2.286679 -2.837343 5.799045 1.8758937 -1.7433937 -3.2394133 3.2319422 -0.5163346 -7.832968 3.122254 0.43494067 -5.120312 8.459759 1.2877834 -4.4158573 -5.3432384 -1.9878814 -0.98535925 8.855125 -2.8619163 6.606948 -3.658487 6.9047275 2.2688534 -0.72370017 4.4769034 5.1339784 3.7025316 -2.4553473 -4.4655805 6.400526 0.45712197 -7.0324755 4.161075 4.5654697 0.9867661 11.334936 4.089207 2.2444983 -4.9377313 -2.8184266 -2.3330345 4.970284 -1.5704448 -3.14161 1.2299488 1.3559955 -7.2101655 4.367813 3.4025114 0.56235605 4.3341947 -2.031361 -3.588826 5.1261973 5.2131906 -3.2507539 7.5591984 1.9950421 4.67366 9.379418 2.87157 -1.2803164 3.7434232 -7.4232016 -0.36619112 4.11296 -9.849239 -5.2423296 -6.1151266 -5.743672 -6.209969 3.7276359 -3.9838853 4.6182213 -1.5416836 3.3859348 13.92869 3.5551949 -0.5481789 -0.871508 3.2964227 -2.4395883 4.3872643 2.6454291 -1.3730544 2.411847 -6.0109816 -3.8608875 5.388035 -3.5853224 -2.0104294 8.34866 2.2223177 -5.6451454 0.44839007 1.8909287 7.614578 7.868529 0.5463486 -9.492479 1.8068209 2.7499642 -6.2172375 3.22806 -4.417841 -0.8607871 -0.26826876 -3.9379785 2.097181 -6.3219433 -5.426329 0.9994654 1.374488 3.382665 3.7700458 4.3746586 -2.047439 2.2243412 8.224289 11.632513 -6.256807 2.782197 3.3505914 -0.1371829 -4.4199324 -10.000247 -5.4427896 -9.054307 7.047301 7.7642746 -5.3299394 -0.45060205 -2.652484 3.265967 2.037265 6.148444 -0.66812015 7.619007 -2.5613813 3.0444005 -5.047828 1.0578793 6.304546 3.5699317 2.1516883	Hydroflumethiazide is a benzothiadiazine consisting of a 3,4-dihydro-HH-1,2,4-benzothiadiazine bicyclic system dioxygenated on sulfur and carrying trifluoromethyl and aminosulfonyl groups at positions 6 and 7 respectively. A diuretic with actions and uses similar to those of hydrochlorothiazide. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a thiazide.
10468	2.6675918 3.081965 1.1536098 -8.079289 2.840868 -4.654463 -2.174117 7.3526025 -6.623653 3.4507527 5.0570364 -10.309094 1.236911 -4.554591 -2.623747 -5.07885 -2.4583871 6.668723 -9.508574 -1.5291966 -5.93974 -3.8685613 0.7354051 -16.060976 -1.8915786 9.837065 0.2946046 8.899333 -7.0230303 -5.6728706 1.0135779 -5.4170017 0.08868851 7.000638 6.455998 6.98385 -6.901203 17.331089 -2.6040294 9.415565 -3.3898244 -10.822121 -0.3393243 -1.9711012 -11.909853 -0.54225284 -3.6928961 3.7874045 -0.5726574 7.511575 7.548915 4.6310654 6.502686 7.3635225 5.020156 -8.852892 1.9172764 -2.239262 1.7461185 -3.4096694 -2.374157 -13.099869 0.9717629 14.786662 7.7902017 0.3574596 -1.9154643 -1.4174883 3.495657 -2.5364013 -0.37145695 -3.1587605 -4.4748793 7.3662696 -2.0422904 -0.24107608 0.08148445 6.2178497 1.1331296 0.97420347 -7.897706 -2.820122 0.6420637 8.360052 2.571624 -0.3862573 3.4565623 3.5775087 13.245206 -6.9394493 3.1941524 8.973336 6.8952384 -1.3893315 1.4739953 -1.870041 1.3738724 -0.78414184 6.363497 9.63401 6.070848 5.693128 -5.829006 -0.4906463 -10.79498 7.1881113 2.3104954 2.4638214 4.5968037 10.641028 -4.9146338 8.488912 -8.909663 -2.1141124 1.1431863 -1.6398815 -0.49695396 4.610736 6.671653 11.547708 13.092263 5.1773715 -9.023733 -0.9988669 3.790918 -15.99602 7.0156755 11.379881 2.153468 6.2183046 13.389644 -9.063208 -4.0284867 4.2079754 7.2629128 -3.0341172 6.398338 3.98025 15.73089 -1.6711762 -8.531199 2.0414586 0.5720656 5.8204265 12.748481 -17.486887 -7.2322392 12.771396 -9.237519 2.0796018 4.1381097 -0.7332872 -7.3610425 3.5470703 -7.0826206 4.8180137 7.32 12.281713 16.931822 0.041895486 -11.392142 2.510025 -7.031448 -8.59481 8.8212185 1.7038456 6.7610793 11.560138 -4.9292917 8.669027 4.8530903 9.611519 -1.6488045 1.1373677 -2.983703 -0.8400108 15.862605 5.5057206 -15.328951 -15.475604 1.8779116 1.2222705 -5.5147448 1.801412 9.115274 6.0074944 -3.032752 0.5101294 6.3745584 11.284848 3.263484 14.446089 -4.1725793 -0.6792816 -1.5374047 1.8805583 0.7304996 8.807644 7.045755 1.6389819 -9.251544 -1.18065 3.7909143 4.4384904 1.2835237 -10.52185 1.4389935 0.56388634 -0.12496992 0.65067863 -5.1832147 -0.65427756 6.881373 -11.694138 1.6502732 -2.3008585 -9.770094 -2.4157345 10.383299 -4.590006 -4.458938 7.045479 -6.674346 5.7913194 -21.528742 2.7316124 -5.674482 0.5382049 -8.374782 9.363098 -0.7883505 1.917841 -7.4437184 -5.0262384 0.02741338 1.0944535 13.265041 1.1868006 -4.739439 2.3266137 -1.5003067 -4.5545883 3.692554 -2.2161074 3.4620695 3.7134633 4.1456447 -3.3999891 -5.245951 8.312802 7.203576 -2.0702553 -2.4515593 2.6389263 1.3210155 -3.4487011 7.0345163 -9.132612 -8.807019 -5.974581 1.3824525 -7.1377144 -0.710347 -5.165156 5.9894266 -0.4680871 0.77626425 -9.635249 8.785335 -3.5956798 -7.205312 -4.7244406 2.447076 3.6104324 -0.59012055 12.677083 -5.892807 -5.2692986 8.072258 -5.915848 -6.9375076 -1.8552675 -2.9807222 -4.095448 9.547353 4.4997554 2.1518228 -0.13150631 7.5718293 6.763835 10.286054 2.4802597 6.4588046 0.62241244 3.9025671 -8.784558 7.7588286 -1.1698278 6.027076 6.781137	Pentacosanoic acid is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a pentacosanoate.
135445696	0.17801213 12.424977 -4.7041826 0.40665033 2.5697558 -12.821291 -11.530431 4.7078433 5.130456 3.9538586 8.741687 -10.356914 -3.205415 16.266487 3.2256806 -3.9697802 2.6292503 0.08479363 -20.914618 6.977137 -8.253826 -7.2589846 -13.461776 -6.396157 -7.198574 2.2837284 -3.6825414 7.794886 2.6913338 -7.4196043 2.2054229 -3.1264281 7.832719 11.28309 12.292143 2.579392 1.5346813 4.25979 2.3576338 -6.422874 -5.853237 0.006781012 2.021942 -0.48204046 -6.9131374 -2.0754654 9.052922 -2.9745162 -3.039048 4.373028 12.054807 -4.369328 7.5577354 7.430825 4.956734 -1.7986805 -3.443854 -3.4629712 -8.553378 -0.6858337 1.2914368 -3.1547391 0.54968745 7.532214 -5.620578 -0.7679062 2.3115015 7.739406 -3.3890867 -1.1281099 2.5702217 0.6410191 -4.675492 -1.5275201 -1.5007255 1.193116 -7.0598927 7.0154448 8.266579 4.918135 -3.2475169 -9.226791 3.596474 4.2584105 -5.539867 -2.3824358 5.3333335 2.2666368 6.1542478 -5.7579064 -2.2786489 -5.6006145 1.3053436 -0.49179047 -6.325939 0.09564598 2.2480688 -3.456685 -3.667345 -1.4058539 2.7095377 -1.1938587 -13.107042 -1.1733485 9.626633 2.0543425 4.6234965 2.379187 0.4068933 5.1695848 -5.6905003 -3.0874052 -0.9681927 -5.81973 15.348513 -6.4350348 0.4729227 0.5575762 12.321513 9.486576 7.946108 -2.3026636 -14.9649 -4.6984577 10.774913 -9.973797 16.335936 5.228366 -4.068709 6.7544575 1.3768249 3.3031352 -13.689931 7.5841002 19.34956 3.7196856 6.2753263 -2.0701158 9.2764635 11.76028 4.608569 -5.357714 6.6553025 9.294244 12.074632 0.5932298 -5.2344227 14.495228 -13.518866 -2.1346314 9.844995 0.06748279 -16.898008 -1.0908637 -0.26497298 -1.1316727 12.146156 3.0640302 2.1654074 -8.279812 -5.1938887 -2.1194594 -12.799345 -3.0524151 5.947479 -10.473543 21.761845 7.614411 -6.8915076 -4.041357 -0.32130805 -4.27035 10.596691 -7.4670463 3.8871603 -2.919495 7.4919505 -0.63217986 1.6263793 6.482672 -1.633161 -0.6961136 -4.290819 -3.8797672 6.5233912 -2.683642 -3.0431468 -2.4568162 3.9231396 -5.7543774 14.1687565 -1.5535839 -3.9708037 -0.0279648 -8.818374 3.173721 -0.3557781 -6.1623926 1.5861326 -2.6573021 4.185022 -8.461619 3.9079258 10.278499 5.844966 2.3603654 2.7065823 -7.0284376 8.993567 2.8637838 -0.14873502 7.146002 1.5216094 5.445435 4.0268297 6.9988647 2.032945 5.4720435 -2.0253701 -5.2846127 3.2746344 -20.808336 -6.9767547 0.41322967 -8.039269 -5.9778223 1.7468148 -13.147598 3.7812886 -5.144053 0.11476252 6.2127137 3.1570706 3.759191 -1.992473 0.5885135 4.766911 1.9774867 -0.06724948 -0.15241908 3.680041 -14.738276 -9.52185 0.77594256 1.595963 -3.147829 9.571567 -1.4521811 -5.635202 -1.8840159 10.136485 5.5411983 6.018481 5.217274 -0.44820273 5.093183 4.833044 -12.083456 -4.1915216 -6.3860645 -3.4645839 -2.6475859 -6.267165 5.3558493 -6.9555664 -3.5533106 0.5207159 2.2896724 6.796677 5.1543646 3.4554482 1.1116179 5.46346 7.132231 18.02696 -0.76965976 10.086053 2.2511947 -3.5028265 1.0431559 -3.5707562 -10.184484 -2.931006 5.615769 4.660997 -5.486164 -5.3460026 -5.9918184 4.3941607 -2.604328 3.464584 0.5976499 12.545004 -6.3260365 5.010132 -7.3792596 0.8683568 -0.16623239 1.7276618 0.18047775	8-(4-chlorophenylthio)-cGMP.Na is an organic sodium salt that is the monosodium salt of 8-(4-chlorophenylthio)-cGMP. It has a role as a protein kinase agonist. It contains an 8-(4-chlorophenylthio)-cGMP(1-).
5280451	0.8663222 1.7598369 -0.37036556 -2.1603997 -1.1756761 -4.2034364 -1.8434323 1.1742629 -1.8209078 1.8469733 3.445369 -2.7880523 1.9482684 -1.6382852 -0.11847362 -1.930441 1.6226566 -0.56301016 -4.239153 2.1072364 -0.66064656 -2.2561858 -0.18049005 -3.636191 -1.6328284 0.5170777 2.1285846 3.9547882 -2.0388217 -2.9772475 -1.1111541 -0.7541526 0.2441567 2.7613323 2.9361062 1.7946764 0.29293114 1.587091 1.4364936 2.5272043 -0.8762604 1.0440667 -0.69032705 -0.99595773 -2.3264132 0.8416651 -0.6762429 -0.25089264 -1.4779644 0.63635015 1.9553019 0.6933996 -0.59612167 1.3258563 0.3723113 0.4282498 -0.7285291 0.7863029 0.02008453 -1.351432 0.5654511 -0.259035 0.9652765 1.3628528 -2.3758478 1.6050509 1.5964465 1.6674407 1.2494658 -0.793258 2.7629433 1.9492145 -3.6161041 -0.58507395 -1.8285981 -1.1652672 -3.3621137 1.0443519 1.8331348 3.5123537 -2.1696682 -2.0888166 -1.7039629 2.6845524 1.444827 -1.5931567 -3.2275226 0.335096 1.0862627 -0.06467852 -0.8591931 0.061937004 0.4413702 2.2781253 -0.9908973 -0.6121831 0.123657644 -2.0401132 -2.0524275 0.051269524 2.0742478 -0.73646694 -1.7729636 -1.0934947 -0.21810608 0.14336225 -0.37803215 -0.7909461 0.2098732 0.8488357 -0.16114129 -0.6217855 -3.0878658 -1.5337639 2.133328 -0.9318287 -0.07368681 3.0957518 0.80236924 2.5465443 1.4979239 -1.1781332 0.80529344 -1.0540053 0.57640254 -2.3983665 3.069597 2.8548565 -1.4320695 0.6754907 1.2275712 -1.3383149 -3.100972 1.9999969 1.8701257 -0.22097254 -0.041502863 -0.47351182 4.5202656 1.8489256 1.0278425 -0.3459865 0.016664471 1.2294502 2.4955876 -4.633972 -2.281891 2.6636858 -0.913576 -0.25084794 -0.28089374 -0.23416981 -1.2335385 0.10542329 1.1549845 0.16721863 1.1723343 1.3227229 2.6328857 -1.8076568 -3.3058026 0.6357836 1.1085966 -1.423539 1.1899675 -1.5867472 3.38729 3.0466406 -1.8043888 -0.70849156 -0.9527046 2.926161 1.1053275 1.0289506 -0.15889494 -0.2022183 2.8649578 1.673207 -1.2371697 -1.8735099 1.4695151 -2.3041172 -3.4201405 -0.19953382 1.2582232 0.33052647 -2.6968164 -0.25390124 -0.093243554 0.6879312 3.3041184 2.0560873 1.662267 -0.3194682 -0.35433272 2.0435014 3.970173 -0.114671975 1.4981469 0.23570488 -1.7855186 -0.31426823 0.42557222 1.6453509 -1.0196208 -1.4128705 1.7670524 -0.30975655 1.8612405 0.083613545 -0.10740419 1.2901665 1.3069054 -1.2725792 2.6983159 -0.23533899 -0.9567956 -1.8171688 1.2734684 0.26218283 0.32684928 2.2089372 -3.1176777 1.8551643 -2.2031229 2.0655065 -1.5510626 0.6350752 -1.1961391 1.6447942 0.2123677 1.6873598 -1.8244836 -0.6846046 -0.44574678 -0.17308313 1.3829274 -1.7308507 -2.0533051 -1.3707664 -0.07795717 0.5757069 -0.81623983 -0.032892495 -0.06854275 -0.8861531 -0.64768654 0.5760038 -1.1156268 0.6223039 2.3305798 0.59452784 -1.3276563 1.3191382 -0.26428556 0.23939607 2.5229864 -1.5430633 0.47132552 -1.8419691 0.35118565 -2.3129306 -1.0030969 -1.1768819 -0.4691142 1.3196521 3.028284 1.1149259 0.9090767 -1.4277585 -1.3524292 -0.1703488 1.6753765 1.9711317 -0.8601008 1.0750768 -0.49281317 0.37809408 -0.7280256 -0.13378917 -2.5947485 1.6248953 0.5273737 -0.62658703 -0.44504094 0.052623868 0.75077975 -0.1605419 0.44092816 0.23889488 1.9954544 -1.147751 -0.23896152 -0.6258503 -0.45398197 -1.4433812 0.6742203 0.13314018 1.767967 2.2132037	Maleamic acid is a dicarboxylic acid monoamide of maleamic acid. It has a role as an Escherichia coli metabolite and a bacterial xenobiotic metabolite. It is a dicarboxylic acid monoamide and an alpha,beta-unsaturated monocarboxylic acid. It derives from a maleic acid. It is a conjugate acid of a maleamate.
24812732	-5.194258 8.420935 -4.4208293 -5.6662035 -0.42158076 -14.237576 -12.929453 6.844701 -11.28761 9.294834 12.446317 -12.019728 3.9407754 13.874384 9.78865 -2.7627497 7.7113295 0.94406545 -22.499767 8.9955 -10.866192 -4.1656613 2.6018257 -17.507303 -2.5723672 0.45036077 -2.2943726 18.189342 -3.7829933 -11.454453 -2.3578928 -1.8469791 5.145141 10.054577 3.9108746 9.204493 5.3420577 7.753236 0.7208992 1.3207989 -5.5697494 4.0645814 2.3776793 -9.413122 -5.1828914 -3.374555 14.557812 -8.433073 -1.590239 5.800178 12.2063055 -1.4106412 7.067025 5.3271613 -2.8365455 -0.75914085 -5.5733624 -5.839805 -8.357518 -3.0023673 -4.4694304 0.3665342 1.5212702 8.386961 -3.9952886 2.5259717 -1.3491282 -1.7368718 0.046420023 2.9780958 1.0712407 8.104525 -7.4483776 4.186226 -5.767971 -0.9132481 -8.56337 11.886542 14.091466 12.9956455 1.8682092 -5.2193294 2.034915 1.5223975 -2.2871766 -3.9862769 1.3673773 -2.5592964 14.336724 -1.8442957 -3.2132695 -12.954706 -0.19945402 2.5352948 1.9979129 3.3318374 -2.026656 -1.7764648 -8.741002 1.4229574 -3.739866 -6.8321853 -7.9674416 -5.4155474 2.8906817 4.526223 -0.767684 -6.795869 3.4567518 4.953059 -7.682755 -8.943049 -14.054422 -9.618702 12.491997 -7.48907 4.528793 8.63325 1.9722344 12.3866205 5.623184 -2.8245158 -8.37279 -2.8735895 14.861718 -15.378881 11.635243 14.203217 -2.9585052 4.9306407 10.8462515 -2.5714433 -20.005575 4.255954 13.69415 7.2714734 -4.458305 -10.582671 5.7719035 7.654167 -8.839476 0.3596329 -0.25973147 8.901061 18.243778 -15.7416525 -4.0593643 4.347224 -14.148264 4.8978 14.6934 -12.793261 -24.058235 7.2011995 -2.0747216 -1.1732459 5.5425005 0.12899187 5.257421 -15.1024065 -2.7348952 -0.96723616 -9.014517 -5.978978 7.7121844 -5.684277 19.868906 12.534295 -4.8261895 -4.491172 0.7884022 0.84678566 11.655935 0.54408276 8.584903 -9.629268 11.277189 0.6525773 -15.4068 -1.3706784 16.70089 -3.837141 -11.359096 -2.4468427 10.805509 0.81702006 -15.706408 6.6570992 -6.1918616 0.30517215 16.953232 -2.8167021 0.22677481 -4.4709682 -6.2494035 -2.0379627 8.534195 -3.1510196 -1.6438496 -0.4817828 5.047066 -15.146571 6.0884123 3.7851849 0.94274044 1.0042824 1.4345978 -5.1692724 12.013607 4.526553 -3.7521772 16.435398 5.936089 3.816109 13.259487 4.700599 -5.8087 7.323659 0.40192473 -4.175523 6.2420673 -15.196051 -13.6709175 -4.012504 -16.550406 1.313838 9.478853 -1.8052479 4.28179 -4.679235 6.102466 19.610579 2.7970316 -4.639331 -4.6287684 0.8475242 -4.1708045 0.04687613 0.041341245 -2.6413777 0.5881912 -8.829519 -5.0618796 -0.05247508 -2.2456555 -1.5267957 5.4923534 0.94824106 -11.656365 5.631682 6.3440623 11.732443 11.025664 0.97088385 -10.035926 -0.89312255 9.3327055 -10.694775 2.1705186 -11.370658 -2.4583797 -3.1883614 -10.831652 4.6431193 -12.040894 1.1087396 -0.21301046 0.2659143 3.9804015 8.120334 2.91545 -6.245969 4.909618 18.266851 22.061207 -7.7196565 2.6671987 9.299467 -1.210891 -4.9007435 -18.292913 -12.967719 -11.70602 11.495824 4.713751 -4.4831543 10.099366 -5.2344265 8.839673 0.49031198 4.980022 2.0288994 13.037141 -8.345099 2.5609877 -10.861698 2.7268817 6.3135796 6.819835 6.786812	Bedaquiline fumarate is a fumarate salt prepared from equimolar amounts of bedaquiline and fumaric acid. It is used in combination therapy for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. It has a role as an antitubercular agent and an ATP synthase inhibitor. It contains a bedaquiline(2+).
73447	-3.4324837 4.3649845 -1.006846 -5.0757194 0.92516243 -8.483326 -7.437746 3.5500665 -4.653442 2.5239928 7.3181024 -8.336851 3.1815512 11.147051 7.260168 -2.4800456 5.7284093 2.2321615 -12.521745 5.000679 -4.5498004 -4.4703846 1.3006794 -9.940874 1.9765459 -1.093811 0.26630187 11.112559 -3.7118855 -3.2588193 -1.8654369 -3.1121988 4.4829698 3.3728638 -0.5025325 6.0998793 3.2408957 3.299531 0.096447706 0.15430804 -3.7141955 0.9524431 2.1853414 -7.8324685 -2.9837053 -3.970001 9.278755 -4.437696 0.4094984 7.0004363 7.7485337 0.5648072 4.206917 5.000034 -3.4811862 -0.055781513 -6.519855 -6.930359 -5.801003 -0.9986832 -3.4967954 -2.985523 -1.4887624 4.0819664 0.2281512 0.21211407 -1.1610526 0.65796924 -0.9444284 5.9966006 2.0341387 1.477237 -2.9273229 1.8957047 -2.7893667 -4.0227485 -6.604038 10.099411 7.8341184 9.558413 1.8385985 -5.549915 0.6993259 -0.4494298 -1.296952 -2.0594943 1.1032542 -4.0242014 11.379564 -2.0838618 -1.4432606 -5.905239 1.4764999 0.68556106 2.56189 2.8006794 0.3918082 0.8036703 -8.009327 -0.84465086 -0.5639579 -6.373063 -9.209368 -4.8670607 3.7156963 2.4483337 1.1094182 -6.4986706 3.4463906 -1.0574132 -3.1825101 -4.9748006 -7.5084195 -2.079889 7.1586223 -5.5108237 5.4784474 -0.103981845 0.52764946 8.544478 3.8410096 0.016214859 -7.0324407 -1.7945238 9.935832 -9.837654 5.4844666 6.563935 -1.5140218 2.0631964 7.561947 0.5187319 -10.745768 1.7684865 10.2749405 5.4216065 -4.0487175 -5.3665304 5.4261785 7.2226505 -5.574119 -0.6940508 -1.9079118 5.7550626 12.741767 -10.96713 -1.5380343 0.55707735 -9.061859 3.7716434 12.135222 -5.815743 -18.13422 2.986518 -4.5571256 2.894025 7.231958 1.6148144 2.2210572 -9.987369 -5.753804 0.57179284 -2.7477674 -5.41803 9.213146 -3.8170872 13.843213 6.285481 -3.3580937 -4.530994 -0.6179806 0.9365125 8.461618 -0.9252044 3.6443021 -3.7584336 6.865948 1.0773851 -9.305548 -0.79954755 10.843384 -2.605019 -9.381325 -3.4514246 6.855605 -1.3116107 -8.5227 4.574928 -1.8411553 3.0837598 7.2896466 -0.1796304 -0.020713538 -2.7317264 -8.337378 -1.0379682 3.9916525 -1.4009901 -0.7835733 -1.6831841 -0.011685684 -11.956421 3.640846 3.9486322 -1.0027207 -1.5732392 0.6247195 -1.8874488 7.9177628 4.117655 -2.271103 8.904257 1.937518 -1.1166106 5.147374 -0.38995206 -4.671959 4.4981503 1.7760566 -4.6557326 3.6415842 -7.960873 -7.879055 -0.23842198 -11.644586 0.12800615 8.602344 -2.4384947 0.28721103 -5.4740033 4.472784 10.379493 0.9415766 -3.2497976 -3.2044456 0.8019585 -2.1742108 -0.37135133 1.2946233 -1.7634474 0.41912052 -5.623273 -4.621366 -0.9294878 1.5136191 -2.9936762 3.4213934 -0.58196175 -3.5834966 4.521401 2.1342695 8.318563 4.0303383 -0.9723287 -5.491273 -1.8164814 4.277117 -8.227263 0.8106983 -7.8917046 -0.74066746 -7.410471 -6.82957 4.0444126 -7.092948 -0.42345294 -1.7243125 2.4578192 1.3897004 5.855623 3.2287743 -2.9223337 2.9690259 12.203698 11.282164 -3.926823 4.077892 6.8934946 1.7305393 -1.2683403 -10.616271 -8.710733 -8.465537 6.8789296 7.4003754 -4.5810127 7.754281 -0.75166786 8.011058 -1.0074168 3.180101 2.743775 7.6010656 -2.4245427 2.9823294 -4.7504625 3.4723165 -1.4855305 2.685706 6.2475023	Uvaretin is a member of the class of dihydrochalcones that is 1,3-diphenylpropan-1-one in which the phenyl group that is bonded to the carbonyl group is substituted by hydroxy groups at positions 2 and 4, an o-hydroxybenzyl group at position 3, and a methoxy group at position 6. A cytotoxic natural product found particularly in Uvaria acuminata and Uvaria chamae. It has a role as an antineoplastic agent and a plant metabolite. It is a resorcinol, an aromatic ether, a polyketide and a member of dihydrochalcones.
4829	-2.0602424 6.3348475 -3.4718394 -2.9330518 2.8502374 -3.3758225 -6.83451 3.8111386 -3.6866436 2.2618487 3.3341484 -7.7127523 2.387528 9.165294 2.0795524 -2.6465325 0.9462977 3.7615416 -9.057982 2.2704337 -5.5289598 -2.2861454 -2.0824702 -8.463718 -1.5189795 1.0092044 -1.289246 7.711116 -4.940626 -4.5449343 -0.4196166 -1.4480906 3.0583122 3.6747184 1.1163384 4.1330333 1.0597321 3.3879178 -1.6511555 -0.2839774 -2.3351595 0.93573654 1.5886486 -4.468771 -4.5158434 -4.0204935 6.885463 -2.182111 0.08161877 2.30877 5.905361 0.06555048 3.8816524 4.433315 -2.7027369 -2.772865 -1.6668426 -6.467859 -4.119865 -1.3528321 -3.3076792 -0.41332728 -1.7074722 4.3317566 0.27886292 1.0182474 -0.42714518 -0.27156156 0.545899 2.1513793 -1.0100712 2.439987 -2.8319218 -0.47275612 -1.540088 -1.8246179 -5.484693 7.1188164 6.611038 7.392994 3.0738254 -4.238594 3.6154525 1.6272104 -1.9821386 1.2789515 3.8581629 -0.3708739 9.487245 -4.198092 -3.2548094 -3.6983144 0.31558645 -0.65967405 -0.78296673 1.7640382 1.2944059 -0.1092658 -4.148596 0.19498175 -1.9223393 -3.5169668 -6.8841896 -3.0925872 5.410244 1.7522165 3.6192997 -5.9564214 0.040731937 7.1504245 -3.5641885 -5.1176467 -8.586965 -3.3361125 6.309882 -2.2852302 6.161081 0.71666104 1.7747046 6.389301 3.9315405 -2.4500277 -9.663812 -1.5962665 10.035139 -10.555615 9.778311 5.8111863 3.563091 3.930538 8.58287 -2.362548 -7.443502 4.176902 9.196025 3.7968783 0.28924954 -2.9843497 4.5645943 5.967499 -3.4764187 -0.080773234 -0.033017218 4.531564 9.95085 -7.0967393 -1.4488955 4.5067186 -8.325513 2.5355184 8.574023 -2.6610575 -12.945677 -0.22459303 -3.0615983 -1.6971654 6.4258094 2.742159 4.203609 -8.129156 -2.0534573 1.1042606 -8.700115 -2.8324866 7.055676 -4.7061095 10.615611 4.9338603 -3.5482757 -2.7641566 0.24648827 0.7010212 7.9694333 -2.5232317 1.9152528 -5.5561714 5.0309343 0.8438347 -5.680446 0.35343438 5.8589215 -0.36363646 -4.897549 -4.620968 6.664599 -2.3688214 -5.2328043 5.5107846 -0.5955348 -0.66245276 10.238594 0.72279125 -0.47432834 -2.1872754 -4.0002046 -1.7639998 0.6463294 0.8866084 -0.17437437 -0.7894768 -0.8433057 -10.036092 1.6369668 4.037118 0.51452035 2.3550673 -0.47446716 -3.2864518 4.97058 3.1664999 -0.7654682 6.16822 6.3739753 1.5401891 5.71417 3.2888288 -3.555227 3.5464323 -1.4304951 -2.743433 3.9776099 -11.854429 -8.200144 -2.5635047 -11.250708 -1.1654332 7.3197927 -4.5284195 -0.569783 -5.6242514 0.0017318279 8.231157 2.1132927 -4.695938 -1.8199778 1.4909401 1.3981991 0.24996395 2.4986753 0.98962486 2.513495 -6.4229507 -2.4574046 -0.2702883 0.6859421 -3.7068987 5.72317 1.0523138 -3.0672183 2.8745484 4.911223 5.5742497 2.973019 -0.9711454 -5.9375196 0.8482889 4.778946 -7.0508823 -0.6581482 -8.217709 -0.40354604 -4.372479 -7.9529366 2.581225 -5.2495375 -0.9435071 -2.1192904 1.1275496 2.1155417 4.5401034 1.505789 -2.0058424 1.0696263 6.7599163 10.951709 -4.867562 3.025846 3.7683887 -0.21899062 -1.8747816 -7.3922763 -9.308107 -6.87621 6.164073 6.970361 -3.5669725 3.9066179 -0.4137652 6.4257627 -1.1291934 1.8645562 1.0616412 8.319379 -2.3894458 3.463841 -4.908063 2.7112215 0.8295959 -0.38122988 4.6660085	Pioglitazone is a member of the class of thiazolidenediones that is 1,3-thiazolidine-2,4-dione substituted by a benzyl group at position 5 which in turn is substituted by a 2-(5-ethylpyridin-2-yl)ethoxy group at position 4 of the phenyl ring. It exhibits hypoglycemic activity. It has a role as an insulin-sensitizing drug, an EC 2.7.1.33 (pantothenate kinase) inhibitor and a xenobiotic. It is a member of thiazolidinediones, an aromatic ether and a member of pyridines.
72193716	8.5570965 19.717405 6.7921286 -8.767763 7.2279906 -23.564396 -4.764738 16.964462 4.0021834 13.6294985 17.616684 -14.839423 -1.6342808 6.3193173 4.85718 -11.939173 4.4550695 0.17528379 -31.463411 10.8238325 -22.238192 -18.495811 -17.811543 -18.343779 -16.565424 9.165192 4.033066 17.659275 -9.402958 -16.185276 -1.1188742 -3.7964807 2.1407154 16.443438 19.263227 8.89156 2.6555133 21.53349 -0.583384 7.047696 -14.347526 -2.70789 -3.4333606 -8.582974 -19.016407 1.2364539 7.6567283 0.2282215 -3.9036303 8.36214 23.41122 -0.49275923 14.635862 11.673888 19.100296 -7.0228662 3.8414679 -3.078688 -9.19053 -12.11015 5.3825393 -14.046913 9.109426 15.273304 -0.9625761 -0.66496533 7.28296 0.7714939 5.847094 1.4647447 0.22052908 6.579653 -20.017982 8.098784 -2.4683123 2.0745752 -17.915258 7.9073973 5.9660993 5.5829535 -9.523736 -11.49226 -1.5371673 8.642358 2.9207683 -2.2667804 13.3545265 9.330763 17.660576 -9.419336 -3.419506 1.4636314 7.11515 2.6393795 -7.490661 0.5212611 15.51964 -1.6579291 7.205493 5.2497807 10.561961 9.59035 -11.180647 -1.1928859 -5.3095174 -1.7036378 1.7096487 -2.100958 8.493358 23.264986 -19.044449 -3.2404904 -13.1926775 -2.6748376 15.3816595 0.37431717 -2.5948937 0.48113325 15.1162405 14.24739 21.639267 -2.2420318 -26.123716 -0.9633984 12.053208 -25.663624 28.958815 17.39218 -0.70612836 21.495943 15.277172 -1.9347067 -17.718243 18.888098 25.099669 1.6728618 9.330583 0.44232202 28.63372 14.6557255 -2.0903935 -5.816569 3.7968438 17.278687 28.572071 -24.941322 -5.373924 28.080069 -23.117456 3.3955393 15.249783 1.7524502 -23.510662 1.9027209 -6.751451 5.314811 18.840889 22.234268 25.017513 -10.342502 -15.472461 3.1624773 -21.492382 -12.485404 11.08464 -11.768524 27.18527 13.608323 -19.368101 0.9390319 8.255782 14.23969 10.159483 -6.763914 0.827804 -7.086298 25.905682 10.877361 -1.857052 -9.271079 2.1615903 -0.049000256 -7.815567 -2.6433356 13.137144 1.3601474 -3.4304032 -2.5711763 4.584168 1.9142594 14.4475355 15.718336 1.1445098 -2.8074822 -8.043931 4.289124 2.446559 -1.5240825 -1.8501298 -1.400537 -10.921644 -11.277457 11.6248045 18.316233 2.6810477 2.1468074 2.9917808 -2.422328 12.900704 13.522447 0.86468303 2.4059863 1.3898882 1.2063258 -0.63770664 10.313687 -6.2655506 6.5214734 14.786278 -0.868233 -3.2636948 -6.857466 -10.250312 8.147615 -20.39625 -10.036944 -4.6314683 -0.4175585 -0.86661893 -0.60171926 -1.8576256 13.146448 -7.066304 -7.949734 2.039421 2.237681 20.947481 -4.668111 -2.2855077 -3.7045012 7.518656 -0.8511187 -0.30497995 -7.5334535 13.429606 -0.5134517 4.5123076 -6.4461527 -4.1998744 0.6475266 14.957653 7.07855 5.476612 0.14053324 -2.0885534 7.4305983 6.172968 -20.318844 -6.5349727 -5.812402 -0.14279434 -9.231949 -2.8898861 -4.6848235 8.575032 -3.9074864 5.1196914 1.7396835 11.79887 -6.822271 -1.3873482 5.2033052 15.111817 0.21079473 21.748293 7.0550513 -1.4936286 -14.042851 2.393049 2.493084 1.2883071 -7.568714 -9.759729 -0.28637755 15.645698 -7.334243 0.18119602 -8.097053 9.101784 -3.4400373 19.140955 1.6780221 15.976202 -6.2281175 5.180792 -18.537924 -1.8894116 9.005211 6.958538 9.056292	Nonanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of nonanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a nonanoyl-CoA.
86289361	-3.457392 6.1287208 1.1269282 -3.157253 0.30694395 -16.478413 -5.8066688 3.5708046 5.299519 2.716925 7.3864803 -11.612678 -4.3840766 14.806525 9.128627 -2.1942923 6.888372 -3.7612736 -21.552015 9.086656 -7.108149 -11.421257 -3.7797985 -8.1135235 -1.8839246 0.89020854 -1.1183652 8.722161 -2.8642519 -5.0871186 -0.4428481 -1.0730395 6.523187 6.9048653 7.35521 4.439364 -2.0438957 6.127576 3.14328 -1.2622079 -6.4906516 1.8205538 -2.9105546 -6.670509 2.4084997 -0.50030446 8.5108795 -1.1741344 1.3604127 15.242047 9.251468 -1.7100124 6.4087977 4.385767 4.7252464 1.7793332 -8.434227 -1.48457 -4.7749515 -1.1577079 -1.5348293 -5.848178 -3.0009065 1.1321939 -2.2642834 -0.42446575 2.8604608 4.670489 -2.5936975 1.0200678 4.722963 0.29391056 -3.7632873 2.5963132 -3.1093454 -7.054868 -13.401157 14.986793 7.2811756 7.735723 -1.0146457 -8.4447565 -1.2926898 0.61053586 3.194364 -1.4034482 3.3782744 -0.12311466 11.9213915 -6.320763 -1.7057323 -7.683808 -1.4731946 -0.6865691 2.1360145 -1.9071732 5.1114535 1.9119312 -5.148904 -0.1303594 2.4357314 -7.6308465 -12.547343 -1.7271459 9.300924 2.717765 0.096361935 -2.793203 3.581957 0.17830122 -7.4191766 1.384887 0.5381963 -1.7836037 14.277304 -7.7282257 -1.6426545 -0.656493 7.9770966 10.493234 9.245884 0.9915075 -10.427668 -5.1269035 9.822587 -13.721255 10.217419 9.209365 -9.957274 3.9397273 2.000337 3.0795627 -11.421264 5.5531855 19.455729 9.108134 0.5543651 -6.739027 9.24124 13.249948 -6.6692715 -2.678205 -0.130676 7.192136 19.845709 -8.4417925 -4.559064 6.768668 -10.483564 1.047177 13.794021 -2.0368593 -18.08061 3.1329725 -5.0259 5.0575814 12.985815 4.803508 6.6706038 -9.50718 -8.734466 1.2717224 -4.627759 -3.667224 13.763119 -4.670234 21.681763 6.64949 -6.028248 -3.9436162 2.9160914 6.442258 9.755866 -4.861121 0.67016613 -0.37676382 9.685117 5.0778546 -3.9462736 3.5489085 -0.43717855 -1.7274504 -13.894294 -3.7803454 3.0377533 -4.0050926 -4.5521827 0.60404235 0.48059434 0.53497267 8.462425 0.8588617 1.0875971 4.467708 -8.107038 1.8135324 4.262239 -1.4958947 -2.1346335 -1.7980342 1.6940422 -9.175327 3.4801562 8.07038 0.36007345 -0.46077794 -2.8775644 -2.145392 4.629461 5.517308 -1.9495275 5.824912 -2.8566518 -1.1084812 2.30483 4.4313083 -1.896761 5.89708 0.9794361 -6.878016 0.677164 -10.141338 -6.041018 0.55335593 -6.867842 -5.1070123 5.0529175 -3.409289 4.95599 -5.309387 3.6721478 10.525026 5.163486 -1.5199679 -6.292177 -1.6369277 2.6318264 1.0549127 -4.691127 -4.3626957 -0.53230447 -8.8784 -6.9935136 -0.4966762 5.6167946 -1.4572997 5.1232896 -2.6432023 -3.9043336 0.9293787 2.6675363 7.409552 1.7435209 2.780593 -1.0913596 3.2654805 3.2108734 -11.322762 -1.2484189 -6.463797 -2.492149 -7.6241617 -3.47381 5.4698453 -8.064808 -1.7276604 1.362836 1.9383402 4.1640854 4.8935094 5.1099844 -2.3707325 0.09207402 12.21845 16.35009 4.7866693 5.0394187 2.4026306 4.832082 1.0682416 -7.728143 -9.122104 -4.106619 6.321545 9.954796 -8.355361 0.27492887 -2.344345 12.733677 4.322043 1.633493 -0.6816849 13.67996 -2.8119433 5.6595564 -8.926993 1.7857485 -3.3963675 5.4045887 5.6929245	Luteolin 7-O-beta-D-glucoside(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of luteolin 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a luteolin 7-O-beta-D-glucoside.
86289223	-8.206947 27.24948 11.782545 -6.5701437 -4.3170376 -58.087704 3.673964 -0.89558077 30.763552 11.815635 1.049845 -13.849679 -29.461983 17.182257 12.64996 -5.659769 16.116735 -22.239386 -71.377075 35.00695 -19.328377 -45.29424 -33.662994 -15.8145485 -24.790161 8.780489 9.535509 20.277952 3.882566 -18.312513 9.665923 -11.627127 5.5862966 26.628666 49.71506 2.4356146 -15.011381 32.062305 2.485363 1.0625311 -33.019756 12.817155 -3.1561704 0.29911554 -10.467274 -1.1375372 -4.381266 23.266975 -7.952628 60.955364 21.899973 -8.925762 27.475674 5.1889086 39.523045 3.863556 -8.08561 33.02261 -11.038296 -7.822832 13.72444 -23.870651 5.7371964 23.716217 -18.661554 -3.1234548 18.300524 11.770168 -1.3474848 -19.233852 0.11635892 15.521647 -29.436165 10.704636 -0.21306139 -16.88972 -45.73996 34.46763 -0.2334778 10.492108 -29.933222 -21.350172 -12.980366 10.371937 19.590126 -11.248994 26.708183 9.625353 28.711485 -8.782173 -1.7207654 -4.508581 -3.6487322 9.569005 -4.956445 -7.512359 21.679857 7.567603 -2.752483 -10.222547 30.004543 -4.177125 -40.2361 -5.6003413 26.88419 10.853379 -7.6684523 8.392227 3.3096137 14.994908 -20.902836 14.369847 10.268898 -5.9485245 45.286503 -27.286491 -16.872408 16.565338 30.191618 22.88401 23.062012 12.943672 -36.747063 -10.164174 19.623596 -54.294453 44.757534 28.562672 -36.522377 22.189922 0.27373216 13.522742 -39.889915 46.89333 64.19795 10.2282095 12.6051035 -8.955284 50.369408 37.77066 -24.34134 -2.4439905 10.538795 15.874688 62.565994 -29.072866 -21.766243 47.08257 -33.95301 5.7019033 21.489706 14.607182 -30.155718 11.9733 2.3089826 17.743475 56.151794 32.49738 54.932915 -13.82076 -51.823505 -0.11772235 -25.447176 -2.0927048 15.37791 -7.685729 81.3826 18.420803 -31.6065 1.1618831 20.888813 30.93984 24.631723 -9.647618 -11.687469 3.7937005 43.186234 41.416172 -12.622583 -7.424869 -30.924477 1.99846 -32.10163 4.9399247 5.899286 -8.162358 9.028606 -19.185322 14.215436 0.521593 20.65178 18.761768 7.787133 17.95822 3.9018452 22.027418 11.793452 4.5854287 7.5188613 6.1161394 3.6376946 -1.2228657 18.230204 40.4763 17.98105 -3.7236397 -4.4877276 -1.17295 -0.61003506 23.39133 10.514582 -7.1457677 -22.228085 -11.344043 -11.669793 23.104979 -7.712568 -0.05780582 16.565907 -15.162113 -4.9112835 -1.5790715 -1.9831924 31.577337 -18.45279 -27.370926 -27.094809 14.889953 8.892332 17.193356 1.0527624 8.748983 6.9256086 2.6444676 -1.5883744 1.0789257 30.434372 0.5580233 -42.329353 -22.534857 -7.7975264 -3.8365042 -2.2727978 -7.141535 28.539774 4.4578495 0.95082086 -19.085722 -9.604842 -5.183153 15.106569 10.038538 -18.02589 18.55284 18.554276 20.33055 2.9912999 -41.768208 -16.657131 12.708103 -20.780361 -20.111397 9.667736 -2.6019247 7.4475713 -12.53912 21.76809 13.961057 30.453903 -10.523135 4.9586835 2.8604276 -2.4719486 2.5836658 46.366245 43.706387 -6.0868254 -20.09654 18.793928 17.666365 -0.24233103 -5.5611544 7.8635693 3.117653 30.947641 -25.969027 -21.68443 -7.9798117 36.7019 9.085831 16.724007 -22.142332 54.81146 -9.229767 8.98142 -48.054916 -9.050697 -14.192745 27.453213 13.65219	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo is a branched amino heptasaccharide consisting of a linear pentasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->3), (1->4), (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 and and lgtB mutant of the core oligosaccharide of Neisseria meningitidis.
535	1.0701883 1.5125196 -0.8380132 -0.20100957 -1.7807989 -1.4331968 -0.32281786 -0.18425408 0.35960537 1.5802392 1.3983619 -1.677431 0.11656469 0.6946142 0.3917421 -0.08847943 2.3211591 -0.7793744 -2.5342677 2.1072903 -0.8277378 -2.383779 -2.2468174 -0.17570673 -1.7634828 0.4153 -0.2185934 2.0937164 -0.26866236 -2.3024242 0.16817509 -0.27750525 0.5202595 2.3475647 2.5420237 0.05574596 -0.5627236 1.3170865 0.42989007 0.6832413 -2.2182076 1.7749882 3.4194102 -0.753305 -1.1355294 0.22974072 -0.011559371 0.1651248 -2.2150416 0.6256532 1.7152361 -1.1568384 -0.18344763 0.68998015 0.36301246 2.3260777 -0.260629 1.7305732 -0.16297507 -0.51018447 1.7620668 -1.6419882 -0.13704707 3.2630255 -1.9569232 0.38120237 0.78114605 0.5439697 0.5349977 -0.10535714 0.006092742 0.71086407 -2.2396896 -1.0556538 0.42470565 -0.9203581 0.247461 2.4016805 0.71319807 1.9285558 -1.4808306 -1.643104 -0.3066336 2.145403 1.1544651 -1.7980826 -0.19593179 -0.37301645 2.284084 -0.1307808 0.8236693 -0.2644819 -1.6333578 1.4558564 -0.3649547 1.4376826 -0.07803154 -0.9357329 -2.077371 -0.7376779 1.1246557 -1.6486977 -1.423985 -0.23500445 0.89215857 0.6476103 -1.0733805 -1.6534251 -1.1858872 1.9806318 -0.8068726 1.0561451 0.35842746 0.057529032 2.4222639 -0.8368243 0.7899341 -0.23111469 0.8623653 1.7248946 -0.39956105 0.8746521 -1.9328853 -0.79018265 1.3096106 -1.376612 1.9053092 1.3738271 -0.43426666 1.2753801 0.008328646 0.8652303 -3.4199753 1.1248872 2.6911852 0.8000456 0.6397775 0.5227076 3.9727068 0.9122633 -0.51891255 0.08149484 0.65104073 1.2815423 1.0790522 -2.190837 -2.5586312 2.055506 -0.09356469 0.5553179 -0.9620018 0.35070223 -1.4614629 0.42832047 1.0809784 0.82719505 2.528398 1.3253515 1.3787644 -0.60682476 -1.4426929 -0.6103089 -1.5579288 0.1665301 -2.0127568 -1.4984875 4.0255556 1.196625 -1.6979114 -0.62956464 0.18461804 0.8238273 1.0928153 -0.10604882 -0.013552129 -0.18024665 1.3910233 1.752034 -1.0079823 0.16906191 -1.1999475 -0.41091868 -2.714278 0.48319477 1.5441418 0.84079677 -1.1100228 0.367297 0.48696858 -0.18205342 2.7167835 1.4405191 1.6858714 -1.5244381 0.0074606137 0.9407091 2.8865213 -0.2671864 1.1502011 -0.081614554 -0.8337902 0.5907266 1.2506943 2.1750047 0.80471003 0.28018177 1.662057 -0.48513278 0.7090025 1.569251 0.5996659 0.016241565 -0.98431844 -1.2946739 2.2994978 -0.12972128 -0.70595324 -0.8726742 1.4796815 1.850822 1.4694192 -1.0015705 -1.8687776 0.59080595 -1.688566 -1.7230198 -1.0904824 0.77396864 -0.057698824 1.673056 -0.031225577 0.9840476 0.28199348 -0.23462784 0.21087101 1.4593735 0.6445208 0.3121208 -1.3090984 -2.4346046 -0.35272855 -0.6513435 -1.9531564 0.886136 -1.6458739 -1.913967 -0.05676159 1.0612055 -1.4119911 -1.1620095 1.4863187 0.20205313 0.048783973 1.2531959 0.305147 1.9305642 0.6918738 -1.6265204 0.81040543 -0.71832037 -1.8918468 -0.32684177 -1.2311065 -0.047140747 -0.95416296 -1.5003577 1.082127 -0.109207936 1.51706 -0.7574751 -0.63089675 1.1312952 -0.52194226 2.5942843 1.5791042 -0.46728715 -0.8753561 0.07540735 -1.1697273 -0.90137655 -1.845214 -1.2178591 -0.11374596 -0.1488326 0.4904382 -2.1146014 -1.8970228 0.5996996 1.3963299 0.44296554 1.8973945 -2.0377514 2.5285256 0.2292772 -0.58627236 -2.9585438 0.12987235 -1.0812087 1.3424456 1.5007578	1-aminocyclopropanecarboxylic acid is a non-proteinogenic alpha-amino acid consisting of cyclopropane having amino and carboxy substituents both at the 1-position. It has a role as a plant metabolite and a member of ethylene releasers. It is a monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a cyclopropanecarboxylic acid. It is a conjugate acid of a 1-aminocyclopropanecarboxylate. It is a tautomer of a 1-aminocyclopropanecarboxylic acid zwitterion.
30103	3.588493 12.870809 2.4364395 -1.2730616 4.485258 -15.883275 -3.5541787 9.142246 8.884395 6.314642 7.6305656 -10.117838 -4.73484 10.659458 4.9283266 -3.624631 2.3336022 -2.1025388 -19.755693 7.426922 -10.615412 -8.80705 -13.755926 -3.2204554 -9.899877 1.8827652 -3.3963554 6.8606367 -0.61341506 -8.195134 1.1644597 1.8883958 3.1592894 4.4217057 13.1559925 0.56228894 1.7121924 8.142951 2.5289218 -3.5145779 -8.736029 2.173067 -3.3897223 -3.74634 -7.2743535 1.5562165 4.578193 -0.03164444 -0.4660967 3.509708 11.436813 -3.9498158 6.9128385 5.151788 10.138008 -3.081007 -1.787056 -2.6093562 -7.6263804 -5.9411254 2.6591172 -4.8804283 4.0958056 3.877463 -3.9432375 0.22574164 2.3170362 1.8531507 2.142842 0.42621633 0.8800976 1.9222615 -10.8684225 2.4573708 -1.0304085 1.1554177 -10.671103 7.2808566 2.961928 3.29366 -1.8701802 -6.2755957 0.02702118 2.9611347 -1.6351156 0.3989971 10.26195 3.8887892 6.5374274 -6.2478356 -2.6651032 -3.4156811 2.749123 -2.1067848 -5.253369 -0.1236512 8.739941 -1.0432267 2.2810993 -1.2200295 5.1002855 2.411426 -9.704588 0.411886 2.4212072 -2.241888 4.362149 -0.96198076 4.419716 9.168119 -8.858463 -0.38114828 -2.1118734 -2.803975 13.246127 -1.1514175 -1.017826 -1.1197429 11.60481 5.735702 12.006534 -2.0253072 -18.413887 0.13276452 7.6511135 -11.542016 17.582893 7.547735 -2.4433155 9.838262 2.8164427 2.9441123 -10.403194 10.207788 17.875742 2.841089 7.71846 -2.260246 12.968123 10.4204445 1.5595927 -2.6604877 2.8408532 7.389787 15.113961 -7.330008 -2.8346682 16.264545 -13.000309 1.3969065 10.986187 1.2909503 -16.653698 -1.2910198 -2.0014768 4.060569 12.600058 10.602475 10.805015 -4.9841294 -4.4185705 0.50024736 -13.766728 -3.4080915 3.9221964 -9.041463 19.9738 4.581127 -6.3729086 -2.05773 5.0671434 2.6114461 9.757923 -6.6290617 1.2690753 -2.5831642 8.601812 1.3495877 7.167403 2.4706259 -3.9716842 0.5942602 -2.2275763 -5.5762587 6.8916807 -2.7867446 0.24413322 -3.2655742 0.40287846 -4.9467506 10.866178 3.9800692 0.72141373 -0.21976009 -5.434669 2.9428453 -0.9357116 -5.4476337 -3.3874135 -1.5772171 -2.1200433 -5.5343986 7.27259 10.606603 4.7667994 3.794606 0.70697635 -4.5648746 8.130987 8.935291 1.6218029 2.6464112 -1.954221 6.9383297 -2.8717332 7.1407113 2.3739655 6.5244694 5.5299463 -2.6394322 -2.301821 -13.744775 -4.3305564 3.2636957 -5.3638034 -9.183102 -1.9581053 -4.8595138 3.6234164 -4.6742663 -1.480543 7.022723 0.36820832 -0.028972447 -1.359362 0.13433257 9.437422 -2.6554837 -1.8728989 -3.5701973 2.0520585 -5.373827 -4.1451974 -2.363344 7.5453024 -0.30125195 0.9362805 -3.5840247 -0.16226213 -3.6442087 4.720414 4.690343 4.3044777 0.7375971 1.8189709 8.205883 -1.8901422 -13.248851 -4.1099124 -1.969691 -3.624165 -2.4381397 0.7127626 2.0168943 2.3210542 -3.5101752 1.3247385 2.3713744 1.1278402 -0.013454229 1.208174 5.7162447 7.0155554 -3.4384491 14.622011 3.873739 3.952841 -7.8746367 -0.12179463 4.186646 4.90625 -7.147432 -3.8580647 -0.7915398 5.1302505 -9.633563 -0.75163525 -6.912712 2.3855042 -3.9502308 5.641923 -1.0020368 7.778267 -5.314729 2.484851 -6.8327246 -4.6312046 3.5927908 1.5942652 3.276229	MgADP is a magnesium salt composed of Mg(2+) and ADP(2-) ions in a 1:1 ratio. Magnesium-ADP is a potassium channel activator. It has a role as a potassium channel opener. It contains an ADP(2-). It is a conjugate acid of a MgADP(1-).
67413	-2.8894742 8.007256 -3.3225174 -6.1608906 6.6983404 -14.879822 -11.109386 8.258974 -8.9873295 10.504614 11.84579 -15.541081 -4.6371245 3.9890697 7.1353297 -9.735822 -0.7132749 -0.30743444 -19.237967 7.4987884 -11.902587 -3.9927735 -4.7961435 -13.961986 0.9661627 3.26069 0.541735 12.589129 -10.428245 -10.139096 -3.3881757 -1.950074 0.538246 10.421101 3.4545555 6.4266787 -1.8195316 12.573959 -3.2927713 -0.16966538 -7.835459 1.4468898 2.3998091 -1.2475952 -9.975092 -1.2644933 8.976647 -3.9902802 -5.0389953 11.83346 7.2852435 3.6265078 7.783146 3.2124023 -2.7962322 -0.79350835 -6.8505764 -5.374518 -6.4726706 -6.1385493 3.4232924 -1.43193 1.2530771 0.14087127 -5.191391 2.0110443 1.6912274 -2.5841467 -0.37153327 4.52448 5.085573 2.3135996 -4.688278 3.9625967 -5.9632025 -5.6207104 -8.3267975 10.479901 8.19004 12.596638 2.2647789 -8.484089 -5.214015 2.6678433 -0.08032814 -2.7776372 -1.7611439 3.5536516 12.908421 0.067818254 -2.100129 -5.6622787 -2.1143475 3.1464126 2.5226765 -0.8992779 4.6307783 -7.5751595 -6.070457 5.334697 -5.721649 2.4139724 -11.0769825 0.14929172 3.1937823 2.4372227 0.37593314 -5.5031743 3.1488824 8.8744545 -13.003584 -2.3225107 -7.0924673 -3.7188282 11.131145 -4.1894693 8.322152 5.6061664 -5.01334 17.228195 8.049065 -2.0194507 -9.978391 -3.5596468 7.6879587 -11.139712 14.110514 8.1228 0.28736228 6.612504 14.290444 -5.152153 -7.0230675 9.784996 6.857651 1.6051515 0.18829823 -4.23007 8.726971 6.4694853 -9.784382 -0.98450404 3.9296968 4.0438433 18.755589 -10.389635 -7.6502166 10.908338 -10.134922 4.6361194 15.262018 -6.5460715 -3.438652 -1.3215042 -3.7100723 3.1062784 9.889925 3.1762855 10.367219 -6.782138 -6.1232066 -4.3434176 -8.521725 -2.5781822 11.96512 -5.6129136 14.892584 6.7373853 -9.221027 -1.6582315 4.8047156 2.1296706 8.761832 -2.2503319 1.961576 -2.3220747 12.747591 6.57833 -11.717651 -8.623202 7.427454 4.066663 -9.83832 -2.0836794 6.9300046 5.6924505 -4.101711 1.9075853 0.7269439 3.0141106 14.030945 5.778155 0.4800503 4.0833664 -8.812826 -1.4850426 8.091319 4.6484013 0.57273865 -0.34397194 -5.548912 -17.186106 5.6673803 10.213027 3.5391576 1.5211115 -1.2805331 0.21678284 5.503387 7.905584 -7.440734 8.047114 2.2357388 -2.501824 8.729045 3.6489427 -5.373111 2.7445588 -1.3187569 -5.268238 0.7122431 -7.660516 -13.455109 -0.15006211 -12.744448 -1.9607964 1.8995295 1.5535079 1.9763216 1.9327412 -1.092407 12.917388 -3.9367237 -1.4869833 -3.4311495 2.761633 6.0678883 1.3261957 -4.213606 -3.2806127 4.280509 -4.1141224 -3.4588053 -0.612812 -2.62569 -1.4244714 11.108713 -2.3419392 -6.2506313 5.8806086 7.1093216 7.811747 8.177445 3.2266507 -7.0408134 0.6787092 4.771711 -11.305356 -2.1115932 -9.702476 1.1783539 -8.565371 -2.7978487 2.4947803 -0.16060962 -3.6229703 1.6273618 5.5384316 3.5115266 4.222462 -2.8144562 -3.6727202 2.910536 9.204775 17.886341 1.0680737 1.0238202 -1.5381505 4.0566463 -1.8198726 -7.9667325 -10.899751 -5.3047557 3.1170127 13.968971 -8.920628 7.4141226 -0.9258599 12.986849 2.3286967 8.797951 -2.0899444 11.583232 -4.463118 3.291165 -9.768859 1.0948256 3.3508866 10.453353 10.575632	Propamidine isethionate is a guanidinium salt obtained by combining propamidine with two molar equivalents of isethionic acid. Used for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis. It has a role as an antimicrobial agent and an antiseptic drug. It is a guanidinium salt and an organosulfonate salt. It contains a propamidine(2+).
46173181	-0.3371442 5.4597006 -3.731763 -0.22494677 -3.5661757 -4.8902874 -3.8345418 0.8677246 0.26700228 3.016998 0.6545265 -3.0544698 0.3728214 5.173433 0.72637665 -1.5453185 1.6903191 1.670962 -4.4700823 2.7394152 -3.9559784 -4.363167 -3.616985 -2.1364503 -2.229182 0.79377896 -0.74252814 4.371958 -1.8024434 -2.7156773 -2.4749 -2.1019754 1.879658 3.9187405 2.2934399 3.0511496 -0.57481337 -0.23081252 -0.25120243 2.4249008 0.4075646 0.68650013 2.4426985 -1.2617416 -0.8769127 -1.7772903 1.4866211 -1.359445 -1.7755607 0.97663385 4.2629094 -1.423487 2.0506494 3.0010898 0.057939794 0.95629126 0.5310313 -2.8297088 -1.9700832 -0.27229503 0.41405314 -0.17354676 -2.6874018 -0.056440875 -1.4627825 0.8217336 1.678027 4.8810697 -0.8674218 0.087493055 1.9262252 3.5366745 -2.392013 -2.0978062 0.093376584 -3.4958558 -3.4523242 4.2047315 3.4063146 3.899072 -0.39066595 -3.7286701 1.3166989 2.7947402 0.71832633 -1.3908403 1.1200135 -0.09715414 5.013087 -2.781652 -1.1369638 -1.0353297 -0.612337 1.0566928 -3.8813086 3.5303814 0.79258317 -0.5649371 -2.6305377 -1.7962315 -1.4313192 -4.9677734 -5.8051085 -2.1656828 4.5703616 -0.7797896 -0.12902525 -3.3877547 -1.5513064 2.5331042 -3.2293062 -2.216181 -1.7801509 -1.151896 3.8508196 -0.6598898 0.5127045 -2.1504831 2.9530632 2.2200408 2.309211 -2.0182896 -3.9953532 -2.8394487 3.7789211 -3.9175584 6.2883615 2.6859226 -0.5110264 2.6591823 4.2330623 0.48025 -2.6305437 -0.40771157 6.84807 2.2933502 2.7406223 1.1306549 2.883325 4.9559765 -0.45900828 -1.0378498 -1.102649 4.1144176 2.7790952 -1.0596907 -1.6862564 1.0704995 -0.8705361 -0.47293684 1.772143 -1.6221819 -7.0284476 -0.81341493 -0.11663574 -1.6999522 5.2101 0.2250455 -0.33834296 -2.9287195 -1.6467794 3.4479713 -3.352951 -1.7531794 0.7107626 -4.374397 4.8040276 1.1629171 -3.7200313 -2.4464447 -1.6263667 0.047634445 2.4859042 -0.92327553 1.1011142 -2.4200351 0.4854051 2.9353826 0.26796257 2.4105196 1.9471567 0.6641723 -5.639307 -2.7264218 0.68360734 -3.0470471 -4.1976457 4.0269775 1.2623434 0.86567265 4.470974 3.2042644 2.3569772 -0.4599969 -3.6062381 0.4913102 4.0412765 -0.33559865 -1.0036898 -1.3579196 -1.235322 -5.3645854 1.3617244 4.0849586 -0.08878768 3.3672247 2.1600804 -2.3715358 2.6675014 2.2852554 0.9686613 4.1006875 2.2832394 0.17085233 3.7480197 -0.09807104 -2.2778585 -1.6915804 -1.8357488 -0.27079624 2.624668 -4.862901 -0.9474841 0.14463511 -3.7064877 -3.5527213 3.6555238 -1.3575823 -1.1438506 -3.6730309 -0.19090796 3.092278 2.6129198 -3.173132 2.2316048 1.1154103 1.3975824 -1.2239782 1.7938488 -1.9750241 -1.2234683 -3.2283325 -4.383825 0.35190374 -0.99421674 -4.006605 3.0835214 1.305347 -1.253501 -1.6277822 4.562496 1.7772281 -2.0973556 0.9955392 -1.2258365 0.101480305 4.171015 -1.7484179 1.4568139 -1.6841308 -1.2443042 -2.5961676 -3.2792363 2.7741048 -4.003136 -0.6677656 1.2184643 0.51400733 1.4034388 1.573616 0.6747688 1.694065 0.14830758 5.811608 2.9321823 -1.5713665 2.7837508 1.33036 -0.62679577 -3.1927905 -5.6633124 -2.4721515 -1.4082775 1.6862458 3.288155 -3.2333407 -2.1346915 1.8283823 3.15756 0.23360386 1.3635181 0.84996283 4.39772 -0.09650756 -0.5029732 -2.797704 3.4047325 -2.1449246 0.4963214 2.5796807	L-dopachromate is conjugate base of L-dopachrome. It has a role as a human metabolite. It is a conjugate base of a L-dopachrome.
90658683	-4.5341983 6.892037 -3.66071 -0.17664179 2.0477092 -9.829652 -6.7219887 3.7081926 -2.5822198 -0.36438924 2.9275699 -5.948257 3.3801072 9.922074 6.259943 -1.5277078 4.340859 4.2948766 -10.423855 6.956293 -5.6123 -3.5729663 1.1158283 -8.003889 -0.3853642 -1.9763993 -1.9786 7.053622 -4.5133853 -5.1284666 -4.6817126 -0.723138 5.7622757 2.7572665 1.3878521 7.2440543 1.6553978 3.6441662 -0.102114126 1.8030015 0.55725646 1.7528262 0.09013252 -6.551484 0.84390366 -2.3852208 9.548852 -2.7623074 0.52358997 3.0367823 6.874708 -1.0165913 4.462734 5.776286 -3.3030634 -4.2355657 -5.647508 -8.375588 -5.968675 -0.15076505 -4.7647367 1.4401927 -2.1521099 0.352529 -4.540496 4.0474668 -3.414787 2.69341 -2.8008115 2.919756 2.3489134 4.607285 -1.6214354 -3.2714882 -3.167298 -2.4318185 -7.6619396 6.7918696 9.621715 13.1984215 4.3977404 -3.4293423 1.8483409 3.0249267 -3.6544523 0.027329937 3.046585 -2.8169465 6.2481036 -2.9715846 -3.1880112 -4.74959 -2.6064346 0.7742238 1.3343573 2.0086913 -1.3474488 -1.7456921 -10.119758 -0.06703875 -4.953545 -6.241249 -8.31977 -4.4289083 7.9868827 -1.4182751 3.0534408 -6.471537 -0.09055307 2.5004637 0.0142079 -7.3228374 -5.091714 -2.024708 10.584149 -6.844556 6.89739 0.56704724 3.4430223 10.105538 4.576286 -2.442952 -9.258014 -1.2011793 11.962292 -7.227002 7.502481 6.313126 1.3940363 3.244379 8.972494 -1.300614 -11.772108 2.0681822 12.425351 6.119257 -3.193347 -11.314563 3.7349935 12.657631 -5.5372024 -2.0136616 -0.64368254 7.4617968 13.103369 -7.2532616 -2.131358 0.7315636 -8.485105 4.395182 10.891579 -2.565463 -19.837471 1.1088668 -0.42557663 -2.4718666 8.276293 -1.4028671 0.4506043 -11.618043 0.059673123 2.409022 -4.8031454 -4.457591 8.281786 -8.467229 9.662819 3.3540676 -2.6685002 -4.321376 -4.4605985 -2.8422637 8.1190815 -4.514011 5.609811 -4.2277966 3.0974672 1.0762036 -2.3201802 0.7765367 11.911456 -3.7394123 -5.6923656 -3.7050626 7.0798903 -4.8180056 -11.21026 6.433072 -2.0324397 -1.1694971 12.8234 -1.6775863 -0.24091573 -1.2993788 -10.208414 -1.4721408 7.5016093 -3.5951297 -3.171386 -3.7598834 3.1726859 -14.279365 4.3135695 1.6935678 -1.3968328 4.098841 2.3332183 -3.3321874 9.054816 4.4209065 -2.0074308 13.806824 2.330742 0.65746444 12.305756 0.30252963 -2.4124577 4.006159 -2.5407977 -4.128362 2.3142292 -10.283363 -7.368054 -5.309783 -10.843008 0.2701071 7.6125984 -6.107361 5.047447 -6.901257 0.29202148 10.092363 4.6626825 -2.9419885 -2.9996893 -1.9194512 -1.3657106 0.52339 3.7687254 -0.33439535 3.473599 -10.221555 -7.5648694 -0.08975825 0.21359739 -6.9418344 5.5831003 2.5305061 -3.906732 4.7139263 4.7533402 6.727309 3.8227777 -1.1735893 -7.447172 -0.031830683 5.842005 -9.705563 4.027305 -8.839837 -0.44915792 -4.8025775 -9.864905 4.138695 -11.655415 -0.19036418 -0.033607483 1.6525785 1.0055413 3.1001267 3.321348 -0.28949624 1.230295 15.41907 12.998561 -5.2554493 7.5998173 5.9249425 -0.9823482 -4.2351484 -8.138353 -10.425667 -6.8541217 8.950624 4.521525 -8.127119 3.8624992 0.27797765 7.4744687 -2.3390968 2.79044 2.2345252 8.771584 -4.5385456 2.9512877 -3.0790262 1.9759659 0.59313715 3.5865147 5.259229	Protoviolaceinate is a monocarboxylic acid anion that is the conjugate base of protoviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It is a conjugate base of a protoviolaceinic acid.
129626755	8.07571 4.224492 -0.15813333 -2.5652194 -4.1906037 -1.2132858 -5.0502825 -1.2559307 0.21515906 7.7423744 8.215469 -5.4595056 -1.6299164 7.9561 0.33842498 1.3668997 11.169695 -1.3045871 -5.7582808 4.5714173 -4.699107 -6.222998 -8.611658 0.9138133 -8.013967 1.9639115 0.10947013 13.623058 -0.3262152 -5.4720993 2.7252898 2.6731284 -2.908047 4.854522 10.33491 -2.4947212 -1.4344834 4.857495 -4.1209903 -0.5848586 -6.417938 2.0740318 12.087949 -1.342749 0.29405946 -0.8227586 2.046658 -2.4473863 -3.0937147 3.3606496 4.8173866 -4.860389 2.355243 -1.8476915 0.3130207 8.26117 0.23969665 7.534448 -2.24787 0.35117 7.1655936 -7.1848903 -2.8060405 12.618587 -1.8612673 -2.7289667 1.504404 3.1627808 3.032057 -3.091028 -6.8681126 -0.27590823 -3.7626584 -0.8657956 6.0048475 -4.677101 1.298013 9.951847 3.486897 3.5926802 -3.5146368 -1.3803892 -1.2344089 8.8442335 2.4940958 -8.017486 4.46602 -4.972952 12.358014 -4.8727508 6.364248 -1.2764262 -4.5475607 2.2927353 -2.9113069 7.256507 -3.2188704 0.76654 -3.553096 -0.538213 0.9582206 -9.581475 -7.9435444 2.040669 5.32433 5.2038207 -6.983406 -7.946206 -7.09414 8.252834 -7.2042847 3.7129679 6.6448894 -0.01008565 8.091963 -5.136053 -0.8111396 -1.4613008 4.6174994 7.192255 1.0981523 4.22567 -4.2062197 -1.9469606 7.5140085 -9.350818 7.914827 2.66455 -2.3091908 8.1918125 2.093315 1.5664316 -10.390167 2.9891632 7.179334 2.8153863 6.865719 3.4168186 7.1110735 5.731025 -4.459615 0.76103044 1.0617682 3.5625596 -2.0478332 -3.9859052 -6.3077826 6.51477 -2.4283252 1.0066707 -5.8208857 -0.351452 -4.6080546 2.2613873 4.4623766 -1.8881363 3.5737495 3.6692038 5.578762 -2.9478002 -5.0204606 0.88840693 -7.9104958 -3.9232788 -11.731743 -2.507874 8.616211 2.1255453 -3.9208655 -2.6747527 -1.4741306 3.372363 0.77920437 -0.1161695 -3.7647092 -1.2503405 -1.6589504 6.828886 -2.8033855 2.7649264 -3.884694 5.6297684 -7.361728 0.845131 6.2302995 -0.010434523 -0.9160485 -0.0440645 1.2099218 2.5777872 6.362696 6.7709184 4.569785 -6.6872935 2.845661 1.9485508 6.0894036 -0.9137743 2.27032 4.3024044 5.100741 2.3408344 4.7422466 7.0476403 5.929504 5.7436457 3.880131 0.3533877 0.1717179 7.2036824 -0.42706394 -2.9695466 -5.006664 -6.7623363 3.7065225 1.3778336 1.6598979 -6.07613 -1.548164 3.2865393 5.8548164 -5.0761557 -3.0890276 -1.4022937 2.2294917 -6.9858265 -3.9285202 -0.55193704 -0.013475023 6.5854025 -2.9626098 -3.396473 4.8258424 -0.3182984 1.913038 4.6805325 1.9097824 1.3903985 -0.8477647 -8.196068 -5.1649985 -1.8996499 -4.250493 2.7032697 -7.0415263 -1.9013817 -0.87812346 6.041806 -2.8467264 -4.5176287 2.5928507 0.32295448 -0.27985728 2.9114985 -0.12045573 7.5265574 4.404965 -3.5510569 1.5553584 -0.078581005 -6.70702 3.5460627 -5.014206 -0.6894063 -4.4236097 -4.881396 0.7074153 -4.365638 6.453762 -0.32751945 -0.86057884 -2.1403344 -4.608708 6.065992 7.107143 -2.8931653 -3.9058123 -1.5822722 -3.3358517 -7.850907 -8.997078 -5.1143503 -0.5882084 1.2506022 -1.1435828 -6.9146047 -11.002283 -2.401092 8.730968 4.57145 2.3749957 -1.646136 10.970097 1.5040219 -3.191952 -9.6666155 1.3667889 -3.2200007 1.0385473 5.8570757	17alpha-hydroxy-C21-steroid is any C21-steroid carrying a hydroxy substituent at the 17alpha-position. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure. It is a C21-steroid and a 17alpha-hydroxy steroid.
637939	2.9420917 1.688005 -1.2265137 -0.580623 -0.84336317 0.47188443 -2.5433981 0.4495549 -1.3622793 2.2202246 1.7824484 -1.30592 0.42504445 3.8205924 0.8692874 0.7148054 2.977065 0.12403631 -0.36386165 1.9584522 -1.8697734 -0.8942133 -3.254317 -0.4455696 -0.9928023 0.6849693 0.18703045 3.5693252 0.02072876 -0.69836694 0.6331039 0.13281359 0.19698349 1.85089 2.7987528 -1.005727 0.7097319 0.121147975 -0.7686244 0.089310534 -2.303846 0.6195415 4.2668095 0.21074638 0.26280254 -0.33152497 1.6670488 -1.6552329 -1.6950482 0.8767906 1.8621024 -0.6616713 0.21823533 -0.41002864 -0.5106325 2.2827835 -0.22806661 1.3433061 -0.85674894 0.13880233 1.6914028 -1.9101772 -1.1659068 1.8231462 0.18706366 -0.06326413 -0.5742778 1.1559635 -0.103866026 -0.13242486 -0.047607638 0.8538985 0.34461167 -1.2990983 1.1689503 -1.4148215 0.27359948 3.5321383 1.8963834 1.5445625 -1.4042519 -1.4094974 -0.017866984 2.3085172 1.5423275 -2.0072827 0.4318688 -2.0891566 5.3695517 -2.1294086 0.4227063 -1.2194101 -1.2676654 1.284956 -0.90780157 2.4949055 -1.2795388 -0.68221384 -2.3029013 0.1225694 0.2843774 -3.6384597 -2.7369318 -0.38110727 1.9503741 0.48608768 -2.0247407 -1.5097849 -1.0549598 0.7731065 -1.3518581 0.23687127 1.0277152 0.75491226 2.2338896 -1.5565859 0.20632155 -1.0891126 2.015539 2.538685 0.15573914 0.7601459 -1.3676047 -0.6883287 2.5063553 -2.372301 2.101309 0.6981012 -0.21201691 2.705459 1.1959285 1.5820266 -4.11153 1.2227962 3.482052 1.332016 1.0688084 0.2870521 1.4033604 2.2544496 -0.32029516 -0.05688405 0.52398235 2.251069 -0.21675085 -0.9840046 -1.7041363 1.8884821 -0.7577618 1.1462604 -1.0670606 -0.5034576 -2.0999525 0.6259601 -0.32086128 -0.89048123 1.3988817 0.87552357 0.56389445 -1.1967784 -0.8823612 -0.09633783 -2.8951492 -1.3988853 -1.680562 -1.576105 1.7843466 0.9288439 -0.2761909 -1.6153545 -1.4046105 0.08227901 1.0144882 -0.1752919 -0.49051377 0.20800042 -1.9563166 1.2570264 -0.89286757 1.2520062 1.1254411 0.23617983 -1.9171792 0.2167905 1.9714099 -1.1179472 -0.14082158 0.38706526 -1.6178446 1.1635393 2.0640109 1.4873945 2.0944502 -0.98867774 -1.9115036 0.84985983 1.085334 -0.81438434 0.030490372 0.9170553 2.2062964 -1.311876 1.8314866 2.2491562 0.77618426 1.2371352 0.9119774 -0.1801231 -0.056189556 2.854237 0.6931848 -0.35390338 -1.0965513 -0.04977286 1.4529059 0.2429387 -0.29158974 -1.995449 -0.6700369 -0.041971207 2.2034712 -1.3637896 -0.70803636 -1.3297861 -0.1470408 -2.0892334 -0.23433065 -0.62255234 -0.4213907 0.094887674 -1.2277037 -1.18827 2.006784 -0.42607018 0.5949728 1.7526494 -0.05170405 0.60683763 0.8600188 -2.27954 -1.7103387 -1.9016851 -2.1209028 0.456265 -2.017597 -0.01328142 1.2530966 1.0827065 -0.5392533 -0.7149573 0.77262 1.7324988 1.5556128 0.63209486 -0.3567428 1.5615547 1.6615107 -2.204413 0.3890052 -1.5220766 -2.8983097 1.1155192 -2.2019577 0.15143692 -2.952545 -2.0238564 0.14199406 -0.7853373 1.9661896 2.0679681 0.6382641 0.50264144 -0.89718467 3.0408378 1.0973599 -2.7427688 -0.47009516 -0.42449653 -1.2392837 -2.1282063 -3.084922 -1.6265657 -1.5845678 0.38303638 0.93610805 -3.2084813 -1.3849399 -1.0481462 1.0309407 1.3069483 0.23167527 0.18749717 1.6664467 1.31032 -0.7875507 -2.691211 1.0738374 -1.4796166 -1.136104 1.8581483	1-cyclohexenol is this compound belongs to the class of organic compounds known as enols. These are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
10347061	0.33173606 4.934401 -5.1471214 -5.5766397 -9.521079 -6.427861 -5.0020924 2.56255 0.6981063 9.429981 10.879165 -7.323582 0.86890364 10.725154 6.0146704 -5.7550254 12.73381 -1.4098467 -17.004658 -0.40316895 0.55977374 -12.992983 -6.2933426 -3.9169095 -4.623476 -2.5654166 0.6604283 19.186771 -2.6202981 -10.860616 -1.9204167 -3.4942024 0.47374046 5.742869 9.504234 5.323307 -0.046416804 6.088345 -1.4802868 -2.7565854 0.15090898 5.442098 9.181809 -12.166824 -5.954118 -3.3719513 2.8350122 -1.3630601 -0.8402434 6.1517234 11.154981 -7.106083 8.008969 7.579631 1.4442753 6.107251 -6.4819984 -2.0800157 -4.3581667 -3.9856064 7.6411986 -4.0396934 -3.614654 13.211071 -7.485021 0.45631826 6.3648825 3.6209526 2.6949787 0.7504667 -1.2749066 3.038785 -12.2784395 0.8611253 1.9047289 -2.3046448 -7.186832 11.383698 6.9434466 6.7849727 -2.5825121 -2.8559618 -0.7865553 8.874434 0.9108523 -4.365814 1.9293699 -7.8276567 10.739726 -3.9911466 1.1715854 -3.0190985 1.9704005 0.94305575 -1.5529671 4.783926 4.151846 2.6356502 -5.8330607 -5.845965 0.598345 -11.171866 -9.62996 -2.4316435 5.032834 6.9720244 -2.2586179 -10.268882 -0.16724986 7.8878093 -6.665421 0.67191124 -7.090051 -5.840846 7.0484233 -4.9114647 1.0772772 0.8168081 5.1261473 13.867606 3.6476068 1.3714211 1.7850933 0.40313983 10.308142 -17.66329 12.082012 6.765994 -2.1683857 10.344568 6.5664115 -0.56614584 -14.029442 6.588089 14.464231 4.478853 -0.28126222 3.4286113 13.941091 14.763166 -7.117017 -2.018964 -3.7463567 6.912762 9.982594 -16.47845 -7.9615474 4.2321157 -10.670048 -1.6181349 -0.5460939 -4.5359163 -19.005415 5.72687 4.682903 -2.3510034 5.3192058 7.189775 9.618396 -10.871048 -8.966982 3.4986928 -3.586067 -7.488589 -3.0027676 -0.6480126 13.996098 10.432774 -13.966435 -5.0046926 3.2660015 10.808399 3.1610363 2.4017634 -4.535466 -6.592186 7.408361 9.54377 -5.497504 0.18329963 1.1111252 1.5846758 -13.790251 -2.4848418 5.0284176 1.8782743 -15.263101 7.5342865 0.7892711 1.0845574 8.228751 6.460239 3.1697414 -5.029531 3.0949605 -0.93798125 14.055405 -0.035682257 2.2879496 4.5436287 0.29506737 -4.6863637 3.351111 11.00627 1.6893559 2.0274892 7.941173 -6.4815397 6.546534 3.4102857 -2.8216114 6.756031 -0.92003995 -10.117368 7.6417255 0.80790466 0.43741938 0.8534436 2.459052 1.8671057 4.7505307 -3.811418 -7.9959526 0.91789573 -10.106418 -0.45322764 2.288733 1.373545 1.9581362 2.7136753 5.625316 8.897413 1.9199299 -7.119196 0.4279037 1.3555019 0.741801 -3.9044619 -7.155565 -13.044378 -1.6090775 0.65681493 -7.4845123 0.7050015 -7.0235834 -3.624003 2.1797743 3.3044004 -7.8967295 -0.9867393 4.251774 4.7425323 -0.38323712 -0.40304428 -0.80885345 2.4569907 6.404541 -3.77684 1.1333245 -5.1940603 -5.8061757 -7.317985 -9.141909 2.281449 -6.5327754 0.15069312 2.1297035 3.793502 4.4834876 -1.782321 0.9087154 -5.7695026 0.47001255 15.959492 8.243626 -1.1073662 0.555522 10.064766 -0.37445515 -4.565258 -19.018604 -0.60752255 -7.0687337 5.3915195 4.0773835 -5.1556644 -5.4070444 2.2699878 14.670832 6.2797136 8.721173 0.8245507 15.615928 2.00625 -3.002499 -13.457982 5.460589 0.30389476 3.638652 8.867651	Ochrocarpinone A is a beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a peroxol, a bridged compound, a cyclic ether, an organic heterotricyclic compound, a beta-diketone, an enone, an aromatic ketone and a beta-triketone.
9351	-1.3751161 4.2603526 -2.1440718 -2.081569 2.181164 -2.8473628 -5.89523 2.9841158 -2.6747506 2.402832 3.1765394 -3.379168 0.30960163 4.1253247 2.7827842 -2.1705127 1.1874101 0.30442977 -5.7477374 2.597246 -3.294649 -0.20440656 -0.7088468 -2.914549 -0.53446996 0.11928487 -0.8348213 2.9455116 -1.4851274 -3.1955538 -0.4211281 0.40075028 2.620562 2.6868317 -0.014796797 2.028011 1.6228567 1.3713759 1.2499317 -0.6232294 -1.6544836 2.0182006 0.0660546 -0.57382107 -1.956997 -0.86777127 5.050952 -2.3303168 -0.78053135 1.0845542 2.4252272 -0.17005603 2.00799 1.4043378 -1.3012496 -0.58381635 -0.97867143 -2.1202986 -4.0070415 -1.0093892 -0.17117107 -0.022578634 1.2699126 0.7428827 -2.0202167 0.7905608 -1.0889661 1.0635632 -2.1618087 2.236237 -0.46865687 1.7907523 -3.0345767 -0.14289412 -1.9080945 0.82917666 -2.6259134 2.771272 3.9154785 4.623072 0.60155004 -1.4353769 0.8166795 1.1610289 -1.5976479 0.13757807 1.4395297 -0.9409276 4.049681 -1.134243 -2.7350001 -4.3975945 -0.9286278 0.8030261 0.251696 0.27606863 -0.427621 -0.64669126 -3.224646 0.80568975 -1.7848291 -1.3008184 -2.1967337 -1.5061325 2.3499799 -0.54035884 1.2910693 -2.0233881 0.7006958 1.0062743 -2.2633216 -2.0721087 -3.1689258 -1.9193088 4.9268694 -3.4765134 2.4635017 1.8591672 1.4417832 4.6528554 1.085692 -1.5207384 -4.4882154 -0.3283336 5.660632 -2.85093 4.2528534 3.2602706 0.22571316 0.9306307 3.1486025 0.8600133 -4.309355 1.7900805 4.798765 1.4560882 -2.4961112 -4.805078 0.99724734 4.0206122 -0.68736804 -1.1009952 0.23926838 3.5993955 4.612338 -3.2186337 -1.7994634 1.7748508 -6.1741586 0.6823825 6.51641 -2.471624 -6.2970276 1.1069636 -1.9889252 -0.90244526 1.8759192 -0.08435777 0.41893244 -5.581466 -0.00758735 -1.2544761 -4.37265 -1.3269572 3.2821755 -3.4359853 5.8572526 2.0860207 -0.5526794 -2.7737308 -1.3880359 -3.4334893 5.2638106 -0.9944227 3.2507367 -2.3343854 2.1039727 -0.5910234 -3.1945522 0.12231848 4.6300716 -1.6803718 -1.3522125 -1.4176441 3.7755194 0.87907237 -3.6922128 2.0137587 -1.8214781 -0.35508734 7.267729 -2.2510338 -1.1213386 -2.3301096 -3.3656862 -1.5693222 0.36212873 -0.6647156 -0.0357936 -1.7744528 2.3005075 -6.781251 1.0891443 1.6439672 -0.5484353 2.4973197 0.80731004 -0.6381569 5.3335896 2.401294 -0.33710933 6.223556 2.3347123 3.935645 3.5801055 2.6273713 -0.99057513 3.4138675 -2.057972 -0.99949366 1.9588568 -7.7477536 -4.2181444 -2.8981066 -4.830344 0.27112842 5.3155994 -3.5123553 1.45204 -2.4209428 -1.2498713 5.4734282 0.92119527 -1.9338503 -1.1111978 2.4144032 -0.9839705 0.9861603 2.867412 -0.15502323 1.2324584 -3.9044755 -3.1865783 -0.41830948 -0.38487697 -1.1485547 3.7822502 0.26176804 -2.425908 1.1663463 1.5739026 2.9517455 4.222884 -0.9281805 -3.8514931 0.99038225 3.085265 -3.67685 0.91959673 -4.5116944 -0.9846669 -1.8747147 -3.9959552 3.7656858 -3.1192696 -0.7540181 -2.0690944 1.9613056 0.9008461 3.6561732 0.88252735 0.009261489 2.426142 5.1061287 7.613538 -4.4271975 2.505088 2.3137593 -0.3475948 -0.26346967 -3.1266143 -5.013371 -1.4686275 4.306418 2.6276133 -2.521083 3.2001693 -0.7031662 1.4852804 -2.1635394 2.3414319 0.4963469 2.847044 -1.4707066 1.3597631 -2.503021 1.134041 2.1069186 -0.1921773 1.2669531	Hydralazine hydrochloride is the hydrochloride salt of hydralazine; a direct-acting vasodilator that is used as an antihypertensive agent. It has a role as a vasodilator agent and an antihypertensive agent. It contains a hydralazine.
71668263	1.202771 5.963431 1.4408906 0.23022646 -0.23055044 -9.161337 0.4075127 2.9400005 5.886433 2.6963372 1.9574726 -2.5623584 -2.885743 4.539778 1.3534449 -2.1160195 2.2543843 -1.4891493 -10.970314 4.3580337 -4.5969753 -8.321942 -5.5700707 -2.2102942 -5.6772137 1.5173072 0.34151167 3.5772333 -0.9084246 -3.481178 -0.57745737 -1.113359 2.458832 4.248883 7.6215696 1.5989815 -0.8655909 3.9715981 -0.7854662 -0.2127357 -5.513208 2.3389244 -0.36036658 -1.5937018 -2.5296917 1.0387266 2.3566196 0.62795615 -1.9013282 4.5532494 6.153058 -2.1350124 5.4757314 1.7663901 6.9284735 -0.6374373 -2.7665977 0.77823627 -3.9608831 -1.1785707 3.2390907 -3.1899705 -0.3555292 3.100362 -0.96707773 0.6229162 2.739608 3.3119483 1.0878974 -3.4878185 0.55782497 3.0454113 -5.0319066 1.7383164 0.69005007 -2.0020216 -7.5321784 4.176774 0.8652229 1.1296561 -2.156557 -4.4607816 -1.1937816 -1.4335427 -0.055315554 -0.46972504 6.0985103 2.1241794 4.294452 -1.6419268 -0.9409939 0.1592082 0.9391186 0.28749526 -3.1504924 -0.28825706 7.007504 0.7038171 0.7509572 -1.67872 4.511006 0.54873306 -6.74365 -0.8367823 2.7753162 -0.6850885 0.7713405 -0.51218605 2.2935724 3.0453925 -4.838284 0.1031405 0.99092364 -0.759987 7.82668 -1.8806257 -1.4099808 -1.8155305 5.5918317 2.9338307 5.979313 -0.77372664 -9.292327 -2.2992098 3.6420033 -8.061498 8.287903 5.1414475 -2.98957 4.6093044 1.7956699 2.68963 -5.8121114 6.1052065 10.567117 2.9965825 6.3004684 -0.6918671 6.7538567 6.555907 -0.67877877 -0.33733347 -0.47374916 3.0278444 9.400946 -3.5165005 -1.9862502 7.972969 -5.252268 0.4991772 5.5810814 1.66477 -8.201286 -0.8382046 -0.09919728 2.692745 8.383281 4.3818803 6.768991 -2.3850002 -5.9999604 2.5070357 -5.5858765 -0.9040939 2.224262 -3.2806778 11.327992 2.5706074 -7.455274 -1.319477 3.9628074 5.732105 4.5186076 -2.2320552 -1.9152217 -1.638046 6.349061 4.6279736 3.7099226 1.2917893 -4.164402 1.1351875 -5.5321035 -1.6126908 -0.23913959 -2.59578 1.7948042 -2.5882776 2.0820749 -1.2161099 2.265909 4.4031677 2.0750873 2.4796283 -1.1856023 2.7966578 2.2742467 -1.1422026 -2.3357923 0.4173331 -3.5983214 -3.5863442 3.248909 6.4398656 2.9463716 2.0819807 0.019797042 -0.19836533 2.837506 4.7495894 1.4521211 -0.6407065 -2.5135436 -1.2703669 -3.0007112 2.2287798 -0.47801888 1.5514902 4.7316136 -1.7938185 -2.1277168 -3.4945922 -1.697521 4.7176394 -1.9397815 -6.020197 -2.8685982 -0.62977624 0.83112085 -1.1474184 -0.0891808 2.954561 2.30903 1.526752 -1.9298781 -1.1809195 5.7371993 -2.1934443 -2.9952564 -2.547183 -1.3311421 -1.3357246 -1.9316612 -1.4251356 5.60394 0.31402284 0.5955715 -1.111711 0.5527615 -1.8867298 2.5746038 1.4060531 -2.4609737 2.2484267 1.4721401 3.870544 0.44991434 -6.586316 -2.423366 1.6321398 -2.5380251 -1.6119325 0.37479532 -0.5382931 0.94311535 -2.4610357 1.9546098 0.7406689 2.4044914 -0.48589012 1.9434775 1.6795343 2.254718 -1.2239192 6.9232903 6.095607 1.2441412 -4.8891716 2.5118701 3.4569674 1.2255672 -4.0231214 -1.9315645 1.0377744 4.0246367 -5.8500075 -1.8145608 -3.0795264 4.516588 1.9310918 1.8414187 -2.3138683 6.7301917 -1.300994 1.7670807 -5.509663 -1.0225363 0.040083453 2.7388017 3.3954237	3-dehydro-D-glucose-6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-dehydro-D-glucose-6-phosphate. It is a conjugate base of a 3-dehydro-D-glucose-6-phosphate.
91850069	-3.378205 9.00395 5.3659263 -0.3317097 1.1108854 -25.42624 2.8154411 -0.8481963 15.454319 5.366735 -0.9987725 -6.769689 -11.627399 8.014475 6.0463915 -2.9716833 6.519952 -10.879989 -29.993946 13.9002495 -6.893421 -19.416313 -13.9714985 -6.6644626 -11.474095 3.187942 3.4263465 7.227292 2.163887 -7.9391375 2.6807625 -2.0154104 4.408877 11.198294 21.130716 0.65026724 -6.1973658 12.446878 3.5395896 0.4179418 -14.198508 5.0080028 -2.0797162 1.8272605 -4.177796 0.48275697 -0.7798535 8.5398855 -1.5238715 26.271612 9.003042 -3.5822322 12.423178 1.5314544 19.237253 0.38725948 -4.7269254 12.057488 -4.1310983 -2.7228746 5.8404636 -9.36854 1.5947088 6.7084227 -7.7930436 -0.015222073 5.437951 5.234607 -1.6461512 -9.944103 1.6426109 6.070327 -12.345161 5.5136175 0.57974315 -7.847579 -20.646639 14.047771 -1.618398 2.6088707 -11.281609 -9.70909 -6.7601194 3.4897346 6.4829216 -2.6379187 11.8643055 3.390593 9.778668 -4.4399633 -1.5154771 -0.74163103 -0.14332536 4.5555015 -1.8274854 -5.7626967 11.516109 3.9037213 -0.24630652 -4.5976844 11.66354 -0.68028134 -17.413656 -0.76945746 11.6845875 4.974271 -1.1210829 2.6074612 2.6469793 5.851186 -9.244237 7.422668 5.1094303 -2.975022 18.194342 -12.13079 -5.4046936 6.521183 13.0302925 9.94379 11.788288 3.6337833 -14.74336 -4.9457946 7.650071 -24.009033 19.745205 10.325374 -15.596883 10.634181 -0.13913983 6.022125 -15.0780115 19.75004 26.946945 5.446705 6.905393 -4.0075974 19.731468 16.955717 -9.737085 0.2515691 4.9870853 5.3743067 27.888092 -9.403197 -10.18124 20.068682 -15.832391 2.7659144 11.690461 4.7853355 -12.474125 5.0855894 -0.02938138 7.5545497 22.838284 12.224643 24.607897 -5.8406243 -22.872034 1.501156 -10.823299 -1.361989 7.462716 -3.439642 35.137386 9.55213 -13.006109 0.07958082 10.114423 13.960609 10.62742 -3.137255 -3.694422 1.337164 16.745968 15.7678795 -3.8606458 -1.6728168 -13.267673 2.6065025 -12.812603 0.2546936 1.8054115 -4.5890107 4.2632256 -10.624173 3.6955712 -1.6607091 9.065587 6.681091 3.1857836 8.01862 1.1015054 9.811494 2.2003353 1.8127184 2.684463 2.523518 0.643739 -2.0770748 6.7381644 16.179682 6.375932 -1.4854946 -2.8390386 0.45269817 -0.38497055 9.937104 3.132254 -2.8122106 -9.588507 -4.571886 -6.5741625 10.725505 -3.2950535 0.46388024 6.6835485 -8.169264 -2.6617262 -1.2771404 -1.2457342 12.158389 -4.942345 -12.155212 -12.187093 3.441174 5.717198 5.412005 0.4898457 2.8246908 3.2684896 2.4516623 -3.3768036 1.5500904 13.874312 -0.7299575 -16.94214 -7.776946 -4.6019373 -2.4676204 -1.4848161 -2.5791008 10.932324 3.0399098 1.7972953 -9.004241 -3.213512 -2.495034 4.314994 4.524145 -7.9857345 7.3830314 8.565901 11.090892 0.09942217 -18.462202 -8.657503 4.5258384 -9.023318 -7.8240223 3.2131672 -1.0046694 2.3559644 -5.1434875 9.414594 6.3586454 11.924395 -2.280637 0.9654444 1.3836347 1.5661482 1.1663307 18.879862 18.494148 -1.6546211 -8.551451 9.303061 8.265414 0.8641905 -3.8250427 2.7315686 -0.18639503 12.355227 -11.248757 -7.2027326 -5.3270535 15.041203 4.737291 6.119922 -7.7113986 22.25008 -1.7690585 5.572569 -18.60182 -2.865808 -4.610439 10.420835 5.347424	Beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-alpha-D-GalpNAc is an amino trisaccharide consisting of beta-lactose and 2-acetamido-2-deoxy-alpha-D-galactopyranose joined by a (1->6) glycosidic bond. It is an amino trisaccharide and a member of acetamides. It derives from a beta-lactose.
10603	-0.41782072 3.6784682 -1.6689385 -2.7050114 -0.41818315 -6.5657353 -4.1233387 1.3334877 0.27721733 1.8367637 8.062835 -6.758524 1.1284493 10.824197 6.9896584 2.3309913 7.4442234 1.6792938 -10.944722 4.346157 -2.3247397 -6.868715 -1.334996 -4.2581186 1.2398822 -0.07538509 -0.8148407 10.020844 -1.3757899 -1.2083571 1.6682744 -2.4342368 4.4323444 4.820534 1.701595 1.9039809 0.32867816 3.6994987 -0.33696333 -2.5589306 -4.259874 0.8019736 2.6181295 -6.7758713 3.574415 -3.1007907 6.835524 -4.5626254 0.7861432 6.1048164 5.1203647 -1.4332428 3.3243477 2.699906 -1.4071685 6.0083594 -8.13294 0.25260618 -2.577699 -1.3989562 -1.5677348 -3.2510438 -3.744828 4.873382 -0.61960286 -3.4179506 1.938007 3.8199332 -2.219763 3.806524 1.8776567 -1.1185515 -0.4544922 0.76551497 -0.11520228 -4.6880465 -6.0508347 10.6174965 8.528857 6.3500166 1.2968104 -3.3492303 -0.5791677 1.6717032 0.64675766 -4.0929255 0.13595426 -4.5902977 10.939665 -3.6897273 0.38488373 -5.2482905 -3.325163 -0.26256013 -0.4575873 3.0654643 0.8683845 2.4136255 -5.943418 -0.2538344 2.402959 -9.31168 -9.364691 -1.6449672 7.363409 1.5281676 -2.3645022 -4.635689 1.7336036 -0.66823655 -4.610202 -0.9668601 0.6446404 -1.1818616 8.90873 -5.0503063 0.19700658 -3.1106622 2.634278 7.227437 2.6438642 1.7186514 -5.564352 -1.2386434 8.725654 -7.681049 4.727989 5.022647 -4.2465825 3.1949968 -0.3973049 1.6073236 -8.841653 -1.5515877 11.214961 7.509305 -0.70921296 -3.105598 5.1840496 7.3067803 -3.7627676 -1.3680558 -0.4210431 3.858968 6.1996326 -6.620706 -3.685988 -0.20224474 -6.9196763 0.833628 5.7014217 -2.0971596 -13.295787 2.7384372 -2.903351 3.762887 6.702646 0.6596216 -1.3200173 -6.871315 -2.776493 0.7689758 -1.589826 -3.5130026 3.8334172 -2.2961342 11.637275 4.1012125 -2.7646604 -6.4559307 -1.974231 2.1603577 5.498225 -3.1322672 -0.4018747 -0.87807727 1.8571129 1.6512184 -4.2559795 4.833411 1.8175366 -2.1299999 -10.683966 -2.9650695 4.349243 -2.513369 -5.45004 2.3360043 -1.3063089 2.1409185 5.1436405 -0.061772555 1.1342498 -0.16126803 -5.872517 -0.107503906 5.5581827 -3.4858963 -0.37083748 -0.30541036 4.125137 -6.953371 3.63683 3.9157913 0.56073314 -0.91553193 -0.39190704 -1.2775428 4.929498 3.2794528 -0.88854957 5.2309537 -1.0005945 -3.886094 3.8216648 0.49102545 -0.8121761 1.943273 -0.93358564 -2.0162704 4.0552177 -7.8004117 -3.8117647 -1.2106428 -4.3596516 -4.279362 4.5043597 -1.9464648 2.0719132 -4.147831 5.095395 6.069646 3.0844646 -0.8127622 -3.1640139 1.8297698 -3.330323 1.5888584 -1.4126804 -4.963868 -0.37265778 -6.8521338 -6.7482142 1.3683213 0.9149966 -2.6289988 1.8095037 0.33297604 -1.9351827 0.50269884 1.8717265 7.0189342 1.9514723 2.9070117 -2.9138489 -0.36520267 2.7629294 -6.68874 1.1254449 -3.18325 -2.3728287 -5.741409 -4.1979394 3.1696723 -7.9898696 -1.5738695 0.4107626 1.3483988 1.9784986 3.720658 3.665941 -2.9887164 -1.0619845 11.731453 7.615534 -3.4574428 3.923763 6.4906454 -0.24819674 -1.7567414 -11.026684 -6.935164 -5.282885 5.6625943 5.8815274 -7.2946434 0.45032552 -1.1448513 8.07181 2.2315798 1.0329517 0.08745514 8.463262 0.70687485 0.724709 -5.9041176 3.4999108 -4.5712485 3.6564062 4.2060404	Haematoxylin is an organic heterotetracyclic compound 7,11b-dihydroindeno[2,1-c]chromene carrying five hydroxy substituents at positions 3, 4, 6a, 9 and 10. The most important and most used dye in histology, histochemistry, histopathology and in cytology. It has a role as a plant metabolite and a histological dye. It is an organic heterotetracyclic compound, a polyphenol, a tertiary alcohol and an oxacycle.
76845	-2.0263 4.958903 -3.2978096 -2.8368602 1.8128333 -11.150861 -7.371965 4.005552 -1.845978 1.2689726 6.9551306 -9.814364 2.4039984 10.705704 7.252807 -1.4043012 4.8102775 2.8098383 -11.882865 2.8013053 -3.2783444 -7.000713 -0.6917768 -5.991106 2.9109974 0.32611504 -2.782874 9.429038 -2.9964747 -5.922802 -0.3963796 -4.2547526 5.257066 5.299068 -0.7672935 5.1400166 1.0157958 2.4994617 0.58872783 -3.3239193 -2.966136 2.5687442 4.8786345 -8.581668 0.56372386 -4.8591833 8.934347 -4.0007186 0.9166895 4.5331492 6.707668 -0.94563043 4.889641 5.1343794 -4.070605 2.6133301 -8.073177 -5.098428 -2.9114017 -1.5368811 -1.3636197 -0.9429606 -3.6067677 1.8283609 -1.2295306 -1.2833873 1.9569602 1.8884213 -4.218489 5.876931 3.2646096 -1.0243423 1.0939319 1.1427823 -1.39622 -4.263407 -6.458095 10.562894 11.28768 9.284752 5.082045 -5.032329 0.9321256 1.5183012 -0.5703817 -2.2359557 0.7106228 -3.8834288 10.60744 -3.4565601 -1.1635844 -8.398906 -2.918882 -1.0068597 2.1568534 2.7276075 1.4625429 0.8221682 -9.071282 -0.47715497 -3.1373258 -8.015763 -8.502711 -1.2151427 6.0932374 3.0701408 0.25008404 -6.312598 3.0831091 0.3821362 -5.609566 -3.428391 -1.579134 -2.2065544 10.347265 -3.0657408 3.8406167 -2.3090384 2.7874851 9.0827265 3.0974004 -1.4192295 -6.8989215 -1.4113737 11.287668 -8.138695 6.326744 7.463618 -1.8344102 2.3626845 3.2115104 0.65277374 -9.548956 -0.27956602 11.616473 7.115109 -3.1008072 -3.7845006 2.5755005 7.6980677 -2.2308033 -1.6810015 -0.035205558 3.544986 10.507343 -7.163498 -4.0325384 1.1113207 -8.258054 0.4763075 10.988193 -4.918551 -15.814036 2.0845509 -2.6610603 1.4285879 5.4863033 -0.57075715 -2.1901495 -8.381088 0.92615896 -0.7833774 -3.4806445 -4.6658454 7.28012 -2.6967587 14.16959 4.2736197 -4.1934237 -7.9409137 -1.5573281 1.2248417 9.2165985 -3.4620252 2.8361213 -2.9342816 4.4488106 0.08754616 -4.6280236 5.598669 4.681047 -2.0577276 -10.76937 -5.8706765 5.1279902 -0.03376534 -9.316639 4.467814 -0.2430983 2.110783 9.492656 -2.9069471 -0.2475422 0.28991073 -7.504937 -2.8216121 6.638133 -3.2676008 -1.1209686 -2.4183812 2.8123264 -12.653184 2.3572822 3.5708506 1.5341021 1.2793608 0.007256061 -5.291045 7.881143 2.5048304 -1.5787649 9.986233 1.7917547 -0.8960856 5.410928 1.1736457 -1.151034 4.987459 -1.3681875 -3.629695 5.327955 -14.182125 -8.068232 -3.1308374 -7.2076225 -2.4213972 7.744366 -6.3455625 3.3143454 -4.5478816 5.258776 12.75648 6.3592095 -2.6846356 -3.3113532 0.36000133 -2.2244709 2.211001 0.29412156 -4.4681473 0.38269344 -7.8983707 -8.504359 2.7711756 -0.78625184 -4.5261683 5.4180026 0.06453803 -4.7611914 0.84120536 4.2425046 9.733328 3.7724757 0.96176493 -4.5861406 0.23387371 3.8670132 -4.033466 -0.46128476 -9.681517 0.0791226 -5.401868 -6.114213 5.632665 -9.23907 -1.4391173 -0.19749154 1.5935857 0.6997875 5.4056306 4.2905583 -3.4814997 -0.42557806 13.539772 12.555087 -5.108915 5.3771152 9.127425 -0.18121451 -0.94444734 -11.363519 -10.064875 -5.338136 10.221381 5.9540763 -5.532035 1.7920256 -0.31289077 8.500515 0.030977383 1.517216 2.158834 9.692285 -2.8352418 2.6270845 -6.371266 4.8232327 -2.997201 2.3110607 5.734159	5-aminofluorescein is a primary amino compound that is fluorescein carrying an amino substituent at C-5. Building block/intermediate for the synthesis of the fluorescent dye flourescein; also used to produce N-(fluorescein-5-yl)maleamic acid. It derives from a fluorescein.
53477580	-6.897993 12.363547 -2.2823634 -13.811356 1.3741944 -17.294697 -13.029904 6.9399753 -15.251759 5.6498556 24.982384 -19.24581 6.378808 16.07187 11.052762 -2.5756116 4.896251 -0.9538377 -28.182402 13.787451 -15.372877 -13.990162 -1.3790189 -19.642527 -4.4726186 1.290515 5.4440136 23.074215 -8.151558 -11.859332 1.3910165 -7.62925 4.4415894 11.869051 7.528696 18.160849 4.6374383 8.657673 -1.0110197 5.2463827 -7.505967 0.7485538 -1.3324084 -11.539799 -3.924792 -6.5613747 16.66682 -8.014438 -1.9842613 17.756115 17.607477 4.394023 6.2958355 5.4353323 1.0778005 0.5524359 -4.112397 -1.3213347 -7.4730105 -3.6192312 -5.036106 -3.7585425 2.9936986 9.151388 -4.1467767 4.368758 5.255767 1.7945036 1.4780889 1.7053127 5.7418876 8.735932 -9.83104 5.450442 -10.334959 -1.9280381 -15.458675 15.964693 13.967929 21.553692 -5.963987 -9.425505 1.2814142 3.3194852 3.2804325 -9.802496 -3.7678514 -4.397915 22.37548 -3.6477845 -6.0392504 -11.315069 0.9743746 6.955912 3.456328 5.0249434 1.2645049 -0.67875695 -14.37503 2.7406964 4.9920387 -9.447244 -15.995763 -10.191588 7.201005 1.3707852 -4.6826963 -9.469255 3.4936705 4.899858 -12.416069 -14.771936 -17.511234 -4.5972624 12.7548275 -9.304414 6.20025 9.451626 0.9863956 13.67555 7.3875856 -0.8143706 -9.240638 -3.9619074 16.490738 -18.939058 16.777613 16.954283 -9.881693 2.3848238 13.8089485 0.8166189 -21.124674 8.67247 12.889241 3.6726427 -9.300299 -11.632722 16.908916 9.476778 -6.0819225 -3.5015705 -2.7651064 10.961348 23.197943 -26.444221 -4.714321 7.7850995 -15.9866 3.8137524 15.923327 -8.426065 -27.5032 8.5203085 -2.1387348 1.7564969 12.830716 4.3121924 6.745943 -17.758032 -11.119537 0.8571962 -5.434318 -11.207356 18.606733 -5.6390047 23.821192 14.740894 -7.2714324 -9.271905 -2.7232695 8.176755 11.9233055 -3.1216748 1.4487087 -7.780182 17.451681 4.182829 -18.412804 -9.651295 14.628638 -5.953269 -16.607405 -0.009636149 11.155621 1.0488355 -13.660117 4.953146 -1.1901779 3.5806527 14.526567 2.5089195 2.9023015 -5.767455 -9.010133 0.986227 10.215687 -0.66159374 3.3937514 -2.3973393 -2.0631387 -15.708439 7.530512 9.300725 0.14310658 -2.1401272 -0.98433733 -1.535364 14.035131 4.2159214 -2.8777027 11.741547 4.9151626 -1.3188803 7.0200686 3.4428267 -8.280983 6.9761457 2.512815 -7.522509 6.2072663 -9.463762 -17.25747 1.2130148 -19.237192 5.097551 10.709586 0.19061755 -3.2138293 -0.049993277 2.6486971 20.650301 -2.2408504 -9.002882 -1.8919429 -2.8344824 -1.5613823 -2.110683 -3.4313624 -2.6398854 0.076464206 -4.5723386 -0.7938758 -5.2854123 6.5946016 -2.5068989 -0.93438995 -1.7928553 -11.2696295 8.9247055 5.8506875 15.027191 10.276455 4.714487 -12.385984 -5.2802224 12.02367 -11.034138 3.2148168 -7.4733267 -0.8819289 -10.528735 -10.418412 1.7468023 -11.875524 4.0065055 7.354832 4.3190327 8.517988 5.713265 3.9798331 -7.96866 -1.07653 14.663555 22.335178 -6.281512 8.225416 10.696318 5.7900543 1.4089017 -23.037897 -11.9029 -11.694644 17.340235 17.606462 -5.316578 7.290763 1.5241344 14.96501 0.81201285 7.843506 -0.45196456 15.365095 -11.601887 -1.017993 -13.545801 -0.17009865 1.7031609 5.1235943 10.640735	Arformoterol fumarate is a fumarate salt prepared from arformoterol by reaction of one molecule of fumaric acid for every two molecules of arformoterol. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains an arformoterol(1+). It is an enantiomer of a (S,S)-formoterol fumarate.
5366509	14.505358 7.8678913 5.7864246 -14.242356 -14.796638 -13.7341 -15.125908 1.0969411 -14.075745 19.27694 33.07509 -9.086183 21.530375 9.566853 10.527957 -15.15524 22.310547 -0.6476021 -26.540571 6.7190347 -0.17133063 -11.809506 -2.54303 -18.470629 -21.109228 -2.9553394 19.972582 36.37905 -10.375821 -16.977247 -4.477131 2.6138263 -3.9036498 11.874022 27.750286 13.180552 11.557365 0.0005635917 7.1601176 5.7642155 10.4922695 1.5454886 -0.9156914 -10.263146 -0.58355176 8.241184 0.97633505 -6.880537 -2.6657906 -4.5346932 18.222374 4.321974 1.9195997 7.4767075 2.7493157 4.383164 -8.174195 3.48849 3.7560515 -10.5748 12.435397 -4.080176 -0.4863442 17.461124 -4.335299 4.6059504 9.306152 2.3139794 15.3902 -13.5546055 15.348877 3.9028683 -26.443184 2.1262946 -8.694323 -1.8778894 -24.657806 11.8732605 12.3021 12.204226 -10.054742 1.6716851 -0.7970224 21.295742 3.2710972 -5.2575383 -13.346839 -8.573356 14.811165 -3.4426363 -0.22262773 -0.015415445 14.9558735 9.678069 -2.9781258 2.5729809 5.0048018 -0.62727755 -3.4491272 1.5315065 12.168246 -5.4155645 -6.002458 -3.5239956 -5.428586 10.566147 -6.801169 -2.4637113 9.522735 9.703884 -6.034952 -0.5662613 -27.741087 -17.791359 -1.8018957 -5.0139074 -12.294832 17.554132 8.60818 17.36561 15.047155 -7.0557957 23.507336 -0.1563315 10.358679 -26.811186 16.548862 13.018783 -5.9582977 17.037607 3.532961 -8.366977 -20.198158 10.849218 8.644706 -7.628048 -3.3231115 -1.2300463 26.6929 16.135412 -4.345658 -1.207997 2.8606381 9.737325 14.974208 -41.702053 -12.704281 11.511039 -9.447542 -7.2083864 -12.718767 -4.0439534 -17.159575 13.960277 12.704688 -9.249963 -11.05262 14.619963 22.792473 -9.89558 -16.01538 15.212335 3.815548 -11.077871 8.657209 5.1115017 6.9259205 26.926575 -13.711004 -2.9102426 1.7231426 29.03803 -3.8039513 12.359583 -7.529705 -0.7425679 20.495392 12.893402 -5.081254 -3.2565742 9.279474 -5.3214064 -17.068045 -2.8549721 1.3687667 0.38775593 -20.359425 3.5570524 -5.932623 0.18366413 7.1792 13.233504 12.320507 -8.879303 19.16135 15.720653 21.700777 -12.073882 13.231433 10.218663 6.7030516 6.3000493 0.7829632 4.179492 -8.872932 -6.5331926 5.6427956 -11.710263 13.618366 -8.047744 -1.4242096 9.056978 11.072475 -5.428176 10.62504 -2.5928125 2.8727374 -6.8980656 7.533035 4.265648 4.6076956 14.455711 -12.886931 2.8109622 -13.68126 12.411048 -4.1312046 4.7467594 4.037801 11.203794 4.2681527 13.45406 1.33645 -9.682679 1.4372774 -7.7200413 -5.9031105 -14.142815 -11.958654 -19.857815 -5.866653 6.357882 3.5414822 -10.783059 -3.150437 15.191647 -7.5747957 2.2163901 -9.825441 11.468469 3.7406492 9.523203 4.8658557 2.1906245 -2.2215743 -8.255559 9.05652 0.75593346 -4.7216525 -7.133401 0.75580585 -7.571254 -13.259469 -6.1996703 -6.7329407 12.38909 17.64802 6.381939 10.000358 -5.0569267 -6.2029467 -10.947315 4.7625675 8.047905 -8.316313 5.207216 -3.5830517 16.645971 5.9022164 -0.17756683 -25.216799 23.508408 -13.9146595 2.2035336 3.1938636 6.011563 -1.2736936 0.6768658 10.218562 14.940407 12.060693 7.8968267 2.8067045 -0.9716271 -6.282985 -6.921823 -3.2064686 11.593604 7.1364 5.7340655	2,2'-dioxospirilloxanthin is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2,2'-dione in which both hydroxyl hydrogens are substituted by methyl groups. It is a carotenoid ether and a carotenone.
77222	-5.372288 7.1318116 -6.6730547 8.368427 3.5811803 -2.7890024 -19.650625 -10.234949 -6.107922 16.023394 15.488047 0.68407154 -11.79429 22.365013 -16.103312 8.602485 27.963871 -15.476117 -22.86964 14.16684 -36.59789 0.79966867 14.950659 -9.793608 -20.897436 -3.0548918 8.568588 7.1622243 17.727255 3.8330228 -16.374464 16.90273 12.210713 20.99577 -5.8682265 2.0013247 38.372196 1.0512481 -9.157675 -2.4316792 -11.7421665 -7.9847894 -2.8230844 -6.707879 -21.408888 -8.10141 11.180044 -12.248146 3.1913815 -8.187406 11.608038 24.53017 15.54876 -8.866752 -0.16998497 21.958408 10.245703 -15.290211 -7.8493066 -12.475889 23.97921 -0.46142542 7.392219 -0.6888324 2.937906 2.223805 14.845153 3.632041 16.860706 4.6389346 -10.931153 14.911436 -0.7499742 4.868428 -9.245894 -12.346623 8.291686 0.63209707 25.049341 -17.192156 23.99292 -3.1963975 -4.5865836 -2.6894886 16.148775 -16.043036 8.98165 9.193942 23.089073 7.754842 -24.79479 -31.880457 11.728808 0.8944755 -6.5852203 5.5554585 19.341904 -4.1289716 -5.682671 16.082056 18.33635 0.8400039 13.847286 -3.9480965 -17.086163 18.25382 -3.7503982 26.561087 5.5902214 15.103666 -18.229322 1.8223283 6.2552404 -8.661443 -20.449173 -11.195794 -29.015686 1.9794401 2.4960804 -3.0678375 18.821194 -18.302485 -15.615676 -11.071897 -10.110394 -10.620119 22.1264 19.923979 0.004319951 20.990187 9.083852 -15.634508 -29.988005 17.547321 17.071003 16.220968 3.2600906 -9.509992 2.7176492 -2.2756724 -1.5916388 12.3297415 18.247902 30.071608 20.64098 -37.151093 -15.036374 17.168285 -13.647448 7.570173 -8.532274 -24.958687 1.7285439 24.192389 -6.0811343 -9.5058775 12.782217 21.623867 0.9784808 0.30568886 6.9496446 -1.762031 -5.483185 1.7993221 -22.892467 -6.109155 25.186684 -8.398299 -8.214372 -9.205643 -8.018982 1.9353883 26.70005 1.8781453 28.893915 -25.502708 30.425547 3.2920604 -2.8463242 14.1282835 26.785036 9.458843 -0.5106785 -9.20681 24.79861 5.065133 -23.464392 3.2537224 20.569853 11.8378725 35.43592 14.551111 4.50074 -31.539955 4.9014835 -0.8571001 10.218413 -7.367811 -12.004191 22.167347 6.9416037 12.757383 2.9452965 4.3680573 -4.869588 5.9125214 -15.842828 -14.19554 12.996453 6.486482 -8.085049 9.306294 0.8506992 15.953045 22.285002 13.634741 -13.393405 11.793652 -23.705172 -1.9367968 14.7833805 -11.221958 -12.135266 -20.389818 -12.617706 -12.841628 -4.6838846 6.903649 10.592886 1.2079313 17.903305 38.974815 7.8794928 -6.6116886 2.6970325 15.575174 -9.200623 14.86636 4.5523562 -10.4476795 4.2120194 6.458043 -4.4747605 27.489693 1.8503742 1.5215088 16.701874 12.382701 -23.975092 -4.978808 6.06169 26.451769 26.755426 1.6546266 -26.355618 7.8553863 6.021602 -18.36768 4.1896853 -2.8865585 -9.158661 10.023539 -4.926764 -1.8823681 -9.307916 -15.94844 9.606435 -4.998491 5.4369006 -3.0564933 8.606385 1.7807329 19.970304 3.894365 39.73476 -8.944031 -1.9236851 -0.611456 -7.6835165 -10.104615 -25.996641 9.930295 -29.902851 7.9774227 9.4927845 -0.7615606 -17.266705 -27.671366 -7.978022 16.081602 19.394531 12.110124 17.954487 -7.1334586 8.451054 -27.159025 -1.5892503 35.89841 12.930377 7.9483094	Perfluoroundecanoic acid is a fluoroalkanoic acid that is perfluorinated undecanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from an undecanoic acid.
6419707	7.2146387 5.0134983 0.7165944 -6.415713 -6.4921784 -3.822232 -7.125135 0.9146759 -5.5200024 7.220498 14.537379 -6.3030987 5.9990005 7.541793 3.9074957 -5.819562 8.063483 -1.0532603 -8.299005 2.9628606 -1.4648619 -7.132047 -4.436147 -6.15067 -7.2338915 1.4116876 6.4744205 15.630384 -2.5888712 -8.665359 -1.4296548 0.3343677 -1.5778954 4.360801 11.699121 3.4827971 3.1208851 0.97815794 1.3290188 2.2586777 -0.032907143 0.66724175 5.4664483 -4.82439 -0.22264206 3.744795 0.42687774 -3.3534317 -1.0474758 -1.7869226 8.05972 -1.4429836 -0.18174541 3.3827083 0.17094074 2.9568467 -2.0259867 2.6888742 0.0856711 -1.7293859 4.7712803 -0.8503503 -2.9255552 6.9137254 -2.4361498 2.4805014 2.4451683 2.9362185 4.055124 -6.9998245 5.4146175 0.48116934 -9.903057 -3.4570365 -2.5995984 -3.300452 -6.7517886 7.805562 5.8256216 5.1558537 -4.01481 -2.4439394 -1.3793707 8.0313 1.6202116 -2.548219 -6.010374 -4.8386116 7.9580626 -3.040488 0.48613614 -0.47350627 2.8669996 3.2959757 -2.0013824 3.3031652 0.9802803 -0.36004654 -4.6222324 0.20570445 4.6517496 -8.932942 -4.7798405 -1.0123442 -1.2169781 4.37229 -3.1319642 -4.880402 1.5586008 3.2408412 -2.9859211 3.3069732 -7.7246165 -6.707804 3.1329238 -4.59101 -2.6557364 3.6160765 4.1433635 9.361786 5.4320183 -1.1085181 6.058353 -1.1078911 5.634139 -11.106753 8.095565 3.6712914 -1.7147737 5.9513516 1.3105992 -1.3088849 -10.6071005 3.2954285 5.8603683 0.7562261 0.6273318 -1.190507 11.824948 8.713602 -1.0587783 0.5304169 -0.0892186 5.231112 3.754951 -14.276533 -6.5006976 5.4742527 -1.6601417 -3.5011048 -6.6134276 -1.0356213 -7.979445 3.233175 5.5014467 -5.1105604 -1.382964 5.0787396 7.728126 -5.596618 -5.899593 5.94954 -0.49171895 -4.8345284 0.4244657 0.269714 2.8775852 8.762634 -5.0098844 -0.8115418 -0.2028012 9.0081005 -0.96290076 4.7398143 -4.0125265 -0.5640152 2.9414692 5.181775 -0.9432814 -0.42649677 2.2763681 -0.45731246 -8.648956 -1.0737193 0.16830744 -1.1979651 -8.990803 2.9492998 -2.8010795 0.6880902 5.6567564 6.828038 5.2025924 -3.6148553 4.1117363 3.3656032 8.82113 -4.6790495 3.9321864 3.063138 3.297327 2.4249244 1.529298 5.1519823 -2.1973379 -0.98488617 4.8995633 -4.257682 5.034912 -0.48777992 -1.4366555 2.7251604 3.169264 -2.4695477 6.274796 -2.9589496 1.1460203 -5.2511687 1.0163386 2.857699 4.025695 3.3098633 -7.2906456 0.58509415 -4.3920817 1.9375035 0.9420996 1.0518495 0.43299142 3.5797129 -0.15504229 4.180358 0.9025656 -5.106319 1.6151761 -2.7109182 -1.3733006 -5.187795 -3.7528172 -8.072701 -2.6323304 0.37850824 -3.224829 -1.8900449 -2.7765524 2.8812435 -0.9874262 4.045511 -4.3205843 1.8199421 2.1782193 2.8125463 0.48624045 0.4823103 -0.44157183 -0.55583787 5.4767804 -0.6922262 -0.0739737 -5.3329525 -2.1457326 -3.248938 -6.3516054 -0.5573095 -5.596961 4.1327085 4.984825 1.6498411 4.588214 -1.5408869 -1.8567474 -2.8009915 2.3503969 7.4044933 -2.741801 0.79981345 0.3781905 5.514099 0.04103662 -2.7201002 -10.862053 6.2191057 -2.9591098 -0.064582124 0.7847116 0.053413272 -2.4567952 0.77818877 4.4045167 6.008083 4.892771 2.6870995 2.7550795 1.8506743 -3.316457 -6.1217637 0.040655993 1.950994 2.1714046 3.6088243	All-trans-retinoate is a retinoate that is the conjugate base of all-trans-retinoic acid. It has a role as a human metabolite. It is a conjugate base of an all-trans-retinoic acid.
70679118	10.565018 11.657823 -1.0164934 -4.4420805 -6.711357 -19.771702 -5.6838946 -0.1337161 12.812572 14.384199 8.311614 -7.5258155 -12.093637 22.055384 6.248045 4.0687532 22.347906 -6.9906764 -34.817886 18.24974 -12.308497 -24.94771 -20.124493 -0.28265733 -20.233778 2.7361948 -0.40139434 25.57639 2.7205784 -10.393657 7.0690312 0.8091532 -0.47807884 15.292181 30.625122 -3.499804 -6.5692196 14.956094 -9.4632015 -5.5226555 -19.842678 8.790083 13.340251 -0.5570226 0.16945612 -4.721516 4.502196 0.3477255 -2.036661 23.360859 11.24518 -14.202722 15.698114 -4.6656127 15.510912 11.506409 -7.305282 17.61671 -9.736434 1.1146024 12.353926 -11.622315 -5.076604 24.481483 -8.927379 -8.0778265 6.7553005 12.615581 4.86998 -13.147156 -9.793839 5.71187 -17.1244 6.188967 7.7069793 -11.417713 -20.47404 22.823732 6.4524903 9.458378 -16.933395 -6.03261 -1.8106929 13.268802 5.543996 -13.9516945 13.492859 -7.4509087 22.075026 -11.222123 4.3511457 -0.08984509 -6.560266 2.6646712 -9.902334 4.9860783 2.5219138 1.9942713 0.7739829 -9.834191 9.937917 -15.880023 -20.811152 -0.8907283 22.272692 12.129659 -12.247077 -13.867299 -10.113702 16.397398 -17.991396 6.9916897 15.29132 -0.90438306 25.231043 -16.468964 -3.6059477 3.1518443 17.14496 11.067758 9.556588 7.2194686 -14.996543 -6.600773 16.496443 -32.897312 26.09566 9.442244 -18.699797 14.590247 0.5698918 5.055675 -26.099838 19.612415 28.494062 7.7253733 14.558979 1.9111937 15.294967 23.320744 -11.2500515 -0.59329605 0.38513455 5.499721 13.894818 -4.087158 -14.676041 22.359 -17.779755 1.7993661 3.389816 5.802115 -14.603462 2.036308 2.3477342 1.800824 24.585987 11.517378 19.271034 -10.011672 -25.643976 0.09960137 -17.775457 -1.952553 -12.418574 -4.639412 35.85517 13.531618 -19.02193 -8.152674 7.1602626 15.17575 6.234276 -0.29883072 -8.107448 -1.9701352 8.369499 19.639862 -2.8561356 6.8097525 -14.240515 8.119946 -17.320381 2.1765063 4.555725 -5.3285127 1.1820734 -8.894432 5.5806494 1.424035 11.367929 12.292521 5.9407935 -1.033499 5.719645 8.105616 7.095052 -0.83342445 3.859158 10.104945 8.442912 2.2103112 11.756159 21.276825 14.62155 7.679884 0.5080518 -0.85724354 -0.16738847 14.502309 4.5453835 -5.735224 -15.199981 -11.383739 -3.6949673 12.269602 6.4858503 -5.918083 -4.564308 -3.6340215 3.9097462 -12.184162 -1.6954998 6.600025 -1.6587927 -18.907942 -14.693147 1.8691897 6.244918 6.622989 2.5720532 -1.4250693 10.7087145 3.984898 -2.7281764 7.1097574 12.196021 1.4432719 -13.52888 -16.444736 -10.461579 -6.013964 -7.844328 3.3116064 2.0113807 0.08867672 1.0733188 1.1243747 -4.1708 -13.57463 6.979471 4.158532 -7.558097 8.56897 6.143575 15.639774 7.2508287 -19.191486 -3.106532 7.8702316 -17.182642 -0.5627066 -5.4688644 -1.3349942 -5.968057 -9.669349 4.5293236 -1.7420366 15.847327 1.2074583 0.5876211 -3.9660425 -3.116875 2.7240324 23.944666 5.7475567 -1.7770503 -9.576836 -0.5006689 -2.383889 -10.476687 -12.091893 3.0067873 7.087382 3.8424172 -21.093369 -21.004318 -9.203187 22.91359 6.699209 0.3547722 -12.2735 31.885286 -1.1205612 -3.3693871 -26.912067 -0.19553651 -8.41011 5.976346 10.761073	20,22-dihydrodigoxin is a cardanolide glycoside that is the 20,22-dihydro derivative of digoxin. It has a role as a metabolite. It derives from a digoxin.
71768093	81.932655 224.5087 -37.19137 11.756101 61.944042 -256.69617 -74.00534 157.19308 136.51903 91.00043 113.27635 -171.50706 -32.457893 231.74524 33.580044 -35.00124 77.07223 6.7349777 -354.80765 164.03242 -128.64346 -133.36151 -201.38142 -74.22624 -154.30717 3.0919662 -47.44518 156.63617 -15.416357 -137.88364 17.572777 40.802494 49.380745 110.52457 212.73425 8.874929 32.7236 110.232635 8.609403 -112.789474 -78.33398 93.24963 -21.799248 -59.703396 -142.47778 -16.579542 58.361164 9.06375 21.587116 59.29788 162.95718 -80.57546 74.50284 95.63381 117.284546 -75.28507 -42.71556 -74.41821 -140.55827 -82.69109 43.024174 -40.17496 68.70083 139.25853 -95.75017 -16.708115 18.54292 74.24777 55.9998 7.5050077 15.328323 40.994514 -183.22769 58.69485 -15.772765 28.364988 -185.66022 175.59969 76.62959 85.39097 -65.62689 -133.46057 51.78633 73.451225 -56.717155 -17.447704 158.31812 55.67488 140.5564 -145.76569 -47.805233 -51.824 49.769127 6.187834 -89.11631 9.593044 113.775314 -64.0486 19.21223 -34.350754 32.086803 12.840938 -184.23415 -20.599052 99.22038 -13.331661 85.923874 -59.123703 21.060719 182.90923 -134.44615 -37.87466 -50.57671 -36.16859 224.98465 -53.25653 3.0565674 -7.340243 180.5589 103.656624 163.456 -33.54933 -309.38052 -22.773684 159.21274 -182.208 297.10046 115.23079 -36.91283 177.3285 87.699974 44.314034 -218.34258 190.8915 321.17108 25.33253 135.6079 16.133053 163.96016 210.07559 45.791767 -55.3712 32.662525 118.67039 274.34796 -54.748093 -71.303116 280.25912 -206.15742 38.29197 192.38301 24.398108 -299.8368 -32.8606 -61.975773 82.084915 235.78111 178.7468 159.11711 -129.49286 -109.23726 -55.555374 -293.49448 -51.788578 33.439114 -151.58534 367.35254 106.87641 -111.92856 -51.79161 75.07306 -11.373954 165.80038 -94.09062 37.129005 -46.65257 168.82361 34.312477 98.618546 101.6713 -32.16416 7.265021 -23.222643 -60.138733 156.09448 -52.82308 5.5888186 -70.185585 29.52868 -94.03866 183.06602 19.264345 7.615845 -29.606058 -75.37209 106.88265 -21.749292 -90.18751 -65.00242 1.4984785 -11.724147 -119.7105 101.09177 132.9454 122.38792 79.39935 32.997093 -123.66836 108.748276 111.829994 68.47272 68.60891 -31.877583 133.80084 -9.640802 136.71448 51.447548 95.40446 21.784283 -74.018166 -45.876534 -285.32855 -77.06027 35.611485 -132.69919 -145.78738 -77.01149 -94.05828 72.29754 -82.10768 14.863033 109.31555 10.9542465 20.947468 -56.972347 23.79132 170.08148 -15.621282 -10.842396 -69.79621 44.008663 -126.15577 -82.915215 -11.971167 68.11127 -43.550972 39.40745 -86.401794 -8.293276 -33.893017 109.233635 86.28152 69.102104 5.8631024 13.025169 153.67697 -22.837626 -243.72342 -69.901184 -37.440525 -67.85022 -39.210255 -70.28425 51.991295 5.087414 -69.606606 27.720945 20.889545 12.010862 19.041044 23.025177 96.93413 94.09477 -85.469604 238.68881 55.531883 76.35824 -144.73807 -10.115377 29.436562 68.44876 -147.92088 -53.590626 23.466972 51.198982 -173.56538 -21.515574 -103.462906 46.02657 -77.96324 2.0199964 -88.12257 200.45605 -66.36293 21.664335 -128.78336 -61.96763 32.08304 -12.729347 67.03513	D(CG)12 is a 24-residue single-stranded DNA oligonucleotide consisting of an alternating sequence of deoxycytidine and deoxyguanosine residues, all connected by 3'->5' phosphodiester linkages. It forms one strand of the double-stranded DNA oligonucleotide [d(C-G).d(C-G)]12 [synonym d(CG/GC)12].
5281160	1.3425653 8.03848 -4.2710047 -0.38366717 -3.7468514 -4.2962027 -5.5661545 0.1427562 1.1596172 2.7817366 2.7054048 -5.7673397 -0.38575587 10.886132 -0.5451617 -1.2808205 7.3415294 1.5283568 -10.073343 2.6922448 -2.151269 -6.819069 -3.9601185 -3.4832103 -4.093648 0.94298637 1.056023 10.333695 -0.28830373 -3.8800535 0.46656638 -3.0557024 1.6280825 5.858076 7.885234 2.7413561 -0.44018668 2.5216694 -1.6299253 -0.44084692 -1.3863823 -1.0390882 4.5023255 -3.2370727 -2.4654996 -3.4083614 1.4790455 -1.7616026 1.017878 3.1580987 5.587262 -0.9139821 4.420054 2.9767685 0.58823115 2.3399925 -2.188993 -1.6565343 -0.4051786 -0.62384856 1.1186587 -3.1601105 -4.20549 5.4706383 0.5967866 -0.38611925 2.7813034 5.3922133 0.0740723 -1.6510465 1.6671284 0.5103354 -2.4336135 -1.3551112 2.8396022 -3.771124 -5.945726 10.629995 6.3710575 4.773055 -1.4157842 -4.412575 2.2881935 5.5366745 0.5859029 -2.3200862 1.7608476 -3.0933409 10.003281 -8.26436 -0.2020705 0.3616394 1.0427858 -1.1504247 -4.2376804 2.4192743 1.5207964 1.4672934 -0.90207607 -1.5609084 1.772425 -6.947309 -9.536578 -0.93146384 4.761778 2.909104 -0.8392077 -0.87020123 -0.46233916 3.3734457 -4.452072 -0.068508446 -1.4004937 -4.046792 5.6214905 -2.780452 -1.434854 -0.17878228 5.7047777 6.325429 3.6660075 0.30479753 -4.5640154 -3.687718 4.610241 -9.328319 9.220954 3.5931318 -3.0240953 5.969105 4.1112566 -0.6741096 -7.604291 2.0096827 12.08242 3.1189084 5.088582 2.115736 5.7619133 9.043228 -1.7150369 -1.2760969 -1.9625161 4.801233 5.172369 -3.3130138 -4.6688695 5.8220925 -4.3108926 -1.5042793 2.4031274 -0.8694848 -12.231511 1.6503239 -0.7619044 -2.188735 6.3693237 2.485887 3.4276807 -5.3113747 -5.620291 4.9073396 -4.43621 -4.0086675 0.4794914 -1.9604974 9.766709 3.7951243 -4.5865855 -2.2810013 -1.2496642 4.9082227 4.7500105 -1.0502601 -2.283718 -0.19047046 2.4503808 5.3783665 0.6796656 4.582348 -1.5251551 0.518372 -8.030017 -3.34827 1.2948875 -3.2951055 -3.3969662 1.8930988 3.2929382 0.94077444 2.7755399 5.7444944 3.2041552 0.4347432 -0.9435279 2.7212503 5.212038 -1.5807979 1.7674084 2.5355606 0.3753875 -5.413567 1.5221013 5.2585635 2.1641486 2.647079 0.40983438 -4.5105143 2.952704 1.6033908 2.1033812 2.436526 2.7876813 -4.044911 1.3575622 1.0152507 0.72295594 -3.3842916 -0.93839586 -0.79710674 1.4084084 -4.107713 -1.975167 4.134468 -4.816784 -4.087955 0.37168494 -4.438254 -0.17310919 -2.3053315 2.8723032 1.150466 6.442933 -1.8691894 0.12417427 -0.0039662053 2.8926241 -0.57962906 -2.0667958 -4.905421 -3.5861242 -6.0466347 -6.520872 0.75630337 0.81554085 -1.3496047 2.4029956 1.4606571 -1.2977594 -2.2529547 5.7748837 4.4448733 -2.9696124 2.8681467 1.2269591 0.8135962 6.6092978 -4.2990675 -2.122305 -2.6872895 -1.2543658 -4.3380165 -3.5957146 0.12245208 -5.1834016 0.11274571 2.8559222 -0.6481263 2.8135834 1.5257254 -0.047918737 -2.10961 -0.006450154 6.6436663 3.2197752 1.371938 1.1801904 1.4756243 0.41095027 -4.2835608 -10.962921 -1.8853014 -2.6019468 3.8900752 4.362029 -4.246148 -4.5014567 -1.6904519 8.119419 2.9956536 -0.22920391 0.10674229 9.70152 -0.16201153 1.8351425 -7.6814866 5.7328577 -2.126329 0.67257 5.5373178	14-dihydroxycornestin is a cyclic dicarboxylic anhydride that is 5,6,7,8,9,10-hexahydro-1H-cyclonona[c]furan-1,3(4H)-dione substituted by an ethylidene group at position 9, hydroxy groups at position 5 and 8, a propyl group at position 4 and an oxo group at position 6. It has a role as a metabolite and a herbicide. It is a cyclic dicarboxylic anhydride, an organic heterobicyclic compound and a secondary alpha-hydroxy ketone.
46878380	4.3834515 12.871133 -1.1402334 0.23987326 0.3902415 -15.222486 1.3184389 8.528654 12.939544 2.976734 5.416572 -6.901171 -4.648096 15.430378 2.2344074 -3.4031537 6.306438 -1.4441538 -24.055702 10.893475 -9.541561 -15.297535 -10.842134 -3.568713 -10.493029 0.8201797 -0.6442981 10.417748 -2.0433838 -9.198846 -0.24079964 -1.0534328 4.0115404 9.105515 15.933629 3.3464088 1.1458786 8.247627 -4.3803763 -2.3767443 -7.184204 5.671357 0.502258 -6.4607973 -6.7984977 0.8190644 4.186301 1.2587215 0.6918802 5.7579746 12.920411 -5.799649 8.256383 4.593134 11.04876 -4.1279774 -4.289283 -2.2233856 -9.05149 -2.1460342 3.7344239 -2.8949082 2.1069012 7.1357684 -4.8433 0.80170906 3.7243657 7.031272 4.2203755 -5.0055747 1.6826218 4.809574 -11.804935 3.4672074 0.45873028 -3.3868601 -15.077599 9.747257 5.3392453 5.681239 -6.0285687 -9.439781 1.3935949 2.4998205 -1.6729153 -2.478542 11.734142 3.4306784 9.477168 -7.369959 -3.002077 1.0543668 2.1847708 1.4364316 -7.59345 1.7985451 10.438967 0.20337948 3.25334 -2.6191666 5.0745683 -0.40304765 -13.556468 -1.4622499 7.5535197 -0.24925235 1.7593665 -5.1086497 1.5099299 9.511024 -10.183054 -1.4863063 0.067560434 -1.1807821 14.530565 -3.2362773 -0.7601261 -1.8294685 10.812308 6.0609355 11.211679 -0.49035823 -18.13792 -3.9310594 8.78459 -18.035913 18.235693 8.458572 -3.7864752 11.60341 5.475938 3.1430488 -15.585804 12.765206 22.091623 3.5718353 12.871052 1.0019728 13.071098 16.502615 0.13878343 -3.6244748 -1.8260157 6.3558598 19.996187 -5.879657 -3.5621302 18.370028 -12.206054 -0.08779959 10.424921 4.3249693 -20.665276 -1.5211325 -1.26954 3.267268 16.142519 10.494829 11.063419 -7.354868 -10.759082 2.1996615 -17.463682 -1.8720292 4.488462 -8.632537 22.113998 7.654674 -13.672958 -3.7658765 7.364289 8.975603 8.942188 -5.0547757 -2.33021 -4.32625 13.951201 8.835038 6.4505777 4.9399486 -5.69931 2.5866265 -7.495207 -1.8385211 2.9870768 -5.590182 0.3141418 -2.507346 1.8912606 -3.4889896 6.9740143 7.8190107 2.8077419 0.6533904 -4.025243 5.2472944 2.2545576 -4.204636 -4.881125 2.1384902 -4.443393 -7.356363 5.950914 12.149635 7.212841 5.615663 0.29801837 -4.320418 5.7330947 9.025469 4.4654713 0.187529 -4.9829435 2.790286 -4.109288 4.8086476 1.1052339 4.2539644 4.380338 -4.5468087 -4.4477277 -9.08771 -4.3454733 4.2796392 -6.3684387 -11.199373 -5.183913 -3.8765337 2.2282732 -4.2700324 0.92593473 6.4223075 3.0551307 1.2379727 -4.2876 -1.8706586 10.575254 -2.2392886 -4.7042294 -5.412607 0.37565508 -6.286801 -5.586499 -3.0700529 8.309211 -1.1207659 3.53577 -2.1059537 -0.9080807 -3.3497539 5.927676 5.181223 -0.40420687 3.024467 1.7878404 8.520397 0.888664 -13.58119 -4.0391498 1.1899232 -4.228093 -2.573402 -2.9096313 0.2889173 0.15749988 -4.1097293 2.560942 0.37719363 3.5705347 -0.90366244 3.253859 2.5197222 4.275563 -3.6536682 13.504688 7.403178 2.9931772 -8.498783 2.530846 3.723291 1.1836573 -8.477666 -5.4124494 2.76892 7.027035 -11.11074 -4.666599 -5.656088 8.247593 1.050919 0.5990675 -5.136043 16.170164 -5.76464 1.7983322 -11.28174 -4.408565 0.1956609 2.1214478 6.5623393	DTDP-4-dehydro-6-deoxy-L-mannose(2-) is dianion of dTDP-4-dehydro-6-deoxy-L-mannose arising from deprotonation of both free OH groups of the diphosphate. It has a role as a human metabolite. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-L-mannose.
3656	-1.4105386 3.4581869 -0.67197967 -4.7148614 3.039707 -6.0212812 -4.4979978 3.803063 -4.344529 3.422809 6.398437 -5.4513407 1.2670802 1.2072992 2.4830542 -4.31645 0.3113427 -0.17169386 -7.7493505 3.4765532 -6.5572824 -3.3922243 -0.7927977 -7.6935964 0.026177727 0.7638072 2.7937446 5.015684 -5.3299475 -4.1836524 -1.2853115 -2.614814 0.23965223 5.521501 0.50636226 6.186585 0.3770179 5.2057514 0.42070332 3.08717 -2.4983983 -0.73475266 1.6756579 -0.83083695 -4.7289996 -1.6093116 5.148696 -1.9332334 -2.3819218 5.972896 4.6520433 3.2147813 4.0967426 3.5451946 0.2776577 -0.6295138 -0.7553524 -0.5181179 -2.964163 -2.2309818 0.8260407 -1.3380104 1.4907331 1.763969 -2.1934967 2.5192575 0.80538434 0.35820714 -0.3174506 1.5800123 1.0967557 -0.09394611 -2.7985249 1.6708072 -2.5856283 -1.031826 -4.1174703 4.3684115 4.638772 5.56031 -0.6713831 -3.4600244 -0.47872782 2.8626578 0.46304014 -1.209101 -0.80798376 1.330816 7.197688 -1.9161175 -0.8279724 -1.5125608 -1.487791 2.737025 0.72731704 0.46598572 4.006209 -1.5509645 -3.4430223 2.9575367 -1.3591399 0.4425177 -5.582076 0.11455886 1.006032 0.6584262 -0.7109069 -2.5759125 1.1807444 4.6113544 -7.13057 -1.5369914 -3.1613266 -3.4154634 3.4323397 -1.8947257 2.752323 3.4276156 -0.56367 7.6248517 3.7918813 -1.0006194 -4.6595235 -3.0737996 5.130298 -4.8696766 6.26606 3.6623633 0.6071492 4.451103 6.671024 -0.21069805 -4.853813 5.084912 4.6741776 0.3831544 0.64802504 -3.3645601 6.3190513 4.0630493 -3.0580838 -1.2170806 0.38438413 2.6311076 8.658514 -6.8625083 -3.5260031 5.070688 -5.6058207 1.0261028 6.3918686 -3.6635718 -3.3663929 0.9900484 -1.850996 -0.8593119 4.6336527 1.6128379 4.2695456 -3.9328225 -3.9626977 -0.9791895 -5.7545595 -1.9823409 5.812004 -3.2017014 7.6500964 3.5088148 -5.6419644 -1.359994 1.892614 1.774729 4.009176 0.34708562 0.5656078 -1.3188648 7.167877 3.9714613 -6.252307 -4.0176935 4.7776136 1.7810247 -3.5610814 1.6403497 3.7527933 2.867454 -2.321486 1.7236347 0.21834591 1.3676374 6.10609 2.5629752 0.8197154 0.14860132 -2.1844559 -1.7430221 3.2889476 1.5936288 0.7516448 -1.3130165 -2.1967068 -8.652677 2.6967902 5.38345 -0.7079674 1.3232313 1.3415583 0.8479253 4.795943 5.20981 -2.9666326 4.0391655 2.0652812 -0.1620588 3.4191716 2.2296286 -4.0998154 0.59184504 -0.4404161 -1.65922 -0.6819681 -2.2268581 -7.321129 1.3384503 -5.4078317 -0.26907814 3.0846336 0.9948846 0.5253342 0.1778734 -0.76295245 6.5039735 -1.7557213 -2.8173857 -0.55845255 1.7439702 1.8720553 0.2552562 -0.91650856 0.58461994 1.0243888 -1.7194221 -0.23436141 -0.5352239 -0.40586892 -1.037134 4.9633927 -1.8460901 -3.793563 2.4179666 2.9573386 3.8631616 3.1305242 -0.03184206 -5.216968 -1.8722922 3.847799 -2.822393 0.11636835 -4.1926994 0.98959607 -3.9108362 -2.149027 1.4883752 -1.4750594 -1.3263122 0.8957514 2.7885265 3.0906062 2.1360629 0.6249419 -1.4852827 1.7371943 5.7058806 7.5620203 -3.0175493 0.25986156 1.9733523 3.5562472 -0.1274302 -6.0359216 -3.952051 -2.3412325 5.24427 6.9892216 -2.1639047 4.258337 -0.3548582 5.2324924 -0.13999495 6.907389 -1.3989406 5.8079576 -1.1114259 0.68434596 -5.5527635 1.2589622 1.8592244 3.1449318 3.5546632	4-hydroxytolbutamide is a urea that consists of 1-butylurea having a 4-hydroxymethylbenzenesulfonyl group attached at the 3-position. It has a role as a metabolite. It is a sulfonamide, a member of ureas and a member of benzyl alcohols.
656944	-3.0156386 5.6804214 3.5641901 -0.6514531 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491925 -9.85235 -4.6197805 -7.0799866 1.8131325 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.540404 -1.3663774 1.1469702 -2.9379935 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.360733 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.485527 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575234 -0.31283566 3.6748881 -1.4741966 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363133 7.9330134 3.0964508 -1.5401484 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112284 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.599884 4.240383 19.136164 -6.9346957 -6.9823737 14.022782 -11.135212 1.7245347 7.4723024 3.354646 -8.94769 3.8204677 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.11566678 6.7783012 2.022514 -1.7408845 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.9268894 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.262736 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139659 3.34362 3.1219788 -5.7398686 5.0520372 5.6644063 6.941477 0.3446012 -12.434986 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347847 0.9374967 0.6401539 1.1638668 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.8830566 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.9872847 -4.9175014 -3.110266 10.607903 3.3706925 4.9934726 -5.549119 15.249858 -1.4909295 3.4862492 -13.641368 -1.9073099 -2.919517 7.5373664 3.6764088	Beta-D-Galp-(1->4)-alpha-D-GlcpNAc is an amino disaccharide consisting of beta-D-Galp joined by a (1->4) glycosidic bond to 2-acetamido-2-deoxy-alpha-D-glucopranose. It is a member of acetamides and an amino disaccharide.
5280932	2.596388 12.578232 -8.866399 -11.418934 -10.371783 -9.820496 -6.4135113 11.386319 -1.6740272 11.747423 5.8319745 -22.319567 4.154001 12.265069 3.2906833 -14.296355 18.32643 1.8731971 -23.07032 4.9010286 -2.7868845 -21.178919 -9.705741 -13.63893 -6.6783533 9.482953 1.9818441 20.135569 -11.632281 -22.48917 -8.767662 -2.8472233 5.667193 19.265814 6.856488 13.101996 -4.154326 20.695269 -0.33584255 13.546425 -10.722554 1.5616201 9.832011 -15.627059 -18.577967 2.880722 2.212903 -1.8010484 -6.631725 5.730866 10.340989 -5.2108655 10.656378 19.50142 5.2692375 11.765352 1.4340403 -3.1802208 -1.9505002 -5.319391 13.37608 -15.8102045 -2.6211097 20.572092 -11.346435 -4.4001036 7.964849 12.960257 3.460823 0.13890746 6.039947 5.5611615 -20.998802 -4.981582 1.7748255 -9.472737 -5.174582 10.054115 12.936613 16.596123 -0.021264173 -15.370949 -1.1845744 16.061943 4.803141 -2.6177962 -0.7109566 7.627915 10.594072 -10.790531 -5.938037 6.88501 5.7935867 0.6543963 -1.9941528 11.086777 3.862826 -2.5302713 -8.513427 -3.992103 4.3025393 -20.340986 -19.041817 -9.819723 -1.7262731 4.2719936 -2.0474675 -11.046511 -2.4508226 16.66754 -5.369298 6.2844872 -16.55212 -11.0429945 6.014242 -3.7377868 8.997783 -2.4629576 2.496495 22.004602 9.002311 -0.58900446 -11.941432 -4.7527857 7.643745 -19.410402 19.396694 8.592979 -1.4591669 14.779755 12.938314 -5.563715 -15.841445 0.28544003 26.361168 7.129846 3.391873 9.563515 40.210682 16.721226 -12.558304 -1.5469127 -4.5327377 12.572537 11.990439 -29.586216 -16.896868 11.14054 -14.185619 6.7368665 2.524562 -4.471676 -33.47364 -0.045685656 -2.3844917 0.17306224 22.41377 19.624208 22.06382 -12.768421 -19.948328 7.9340515 -9.128354 -12.333528 -2.0754035 -10.443478 23.746956 11.754294 -11.513645 3.224579 2.0490344 5.9985895 10.565346 2.5233576 -2.8492358 -5.2008452 17.686546 17.026854 -6.73835 -1.6418892 9.403691 -8.215045 -19.744118 -3.6469197 17.809723 1.2511204 -23.874731 16.275677 4.9533267 8.582757 28.926159 19.280672 2.874426 -8.49553 -2.928119 3.4667177 17.673939 3.7516851 8.937738 -5.2667623 -14.2259445 -4.657951 5.427698 19.81742 -11.00984 -1.9201523 12.563162 -2.7559617 11.428375 11.497006 2.662263 19.001228 8.292438 -14.405636 23.923994 -5.5271254 -12.794012 -7.514537 13.499208 5.3860307 4.951816 -3.8194103 -16.972668 14.4682255 -25.765818 -4.744111 6.129053 4.6838517 -2.0800772 -3.7046094 5.22541 7.882224 -6.2412663 -21.059221 5.5532856 7.6825767 18.562004 -2.252658 -4.239187 -10.687534 4.835928 1.1126976 -17.728056 6.441595 -4.539159 -20.49046 6.4261417 8.105563 -6.9705667 -5.252894 22.68722 4.6784167 -13.166445 2.9351294 -1.2530199 3.9653585 21.988102 -7.8799458 -1.010227 -18.67961 0.652605 -22.154303 -10.366808 7.388306 -9.290319 5.0729985 7.066536 -6.372289 6.201496 -10.039039 -8.34726 10.06307 15.235167 24.537521 10.688435 0.76196104 -5.695844 5.748613 -13.88983 -12.953496 -19.587454 -0.8338443 3.008023 -5.472291 9.312731 -10.07224 -4.6752787 3.8515131 21.166853 -4.362194 23.820747 -5.94691 22.657608 0.039791867 -4.9704742 -21.868025 11.0420065 0.603613 19.634592 17.60501	Precorrin-5 is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which five methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a conjugate acid of a precorrin-5(8-) and a precorrin-5(7-).
4381935	1.0357518 2.8285265 -2.3563316 -0.75035465 -1.3696272 -2.1235678 -1.7853259 1.0748549 0.89759403 0.6074414 3.1911561 -2.5671477 0.60652816 2.3350108 -1.5202495 -0.9980362 3.2683136 0.34950852 -2.1134105 3.708233 -2.5432298 -1.1268392 -3.5796742 -1.6168209 -1.3030576 -1.9174001 0.6738822 4.196078 -1.6162977 -3.1146595 0.16913815 -1.9759191 0.10560726 3.9028811 2.0317104 2.6181517 0.41107693 1.4931107 0.16132525 1.5377393 -1.1513981 1.6484272 1.1478328 -0.62809455 -1.090137 -1.7903866 2.235468 -1.611947 -0.7551943 0.43984258 3.8745146 -0.36224538 0.87178576 2.1747413 -0.32540467 0.44290918 1.1349941 -0.6596859 -1.1341324 -0.52209294 0.582682 0.102276966 -0.5170398 1.1290989 -1.2130822 1.752259 1.5375545 1.9548253 -0.10639772 2.19416 0.5020354 0.107094556 -0.67065525 -0.06654726 0.8650557 -2.7384636 -2.3235104 2.6844285 4.401641 4.460399 -1.8818766 -2.9957187 -1.0350559 4.779298 1.354735 -3.271319 -0.50286376 0.4410013 6.427276 -3.545925 -1.1928278 0.7372763 -1.132603 3.138974 -2.991209 2.1673653 0.51075464 -1.5593681 -0.54296553 0.98435956 -0.24298418 -2.615274 -3.2517748 -0.029065505 0.1104494 -0.4286239 -1.2168344 -4.040251 -2.4479578 4.38795 -2.5360758 -1.5930008 -1.5666374 0.627547 1.9494498 -0.42648757 -0.6653071 0.5390351 1.5795494 1.6284376 0.2973737 -0.1996492 -2.2524757 -1.9714974 3.382922 -3.4011488 6.388038 2.446018 0.40610546 4.9008026 3.0392036 -0.28105426 -4.47485 3.519413 3.5234008 0.6692349 2.5207078 2.4935615 3.752008 4.2351537 -0.3318182 -1.8129227 -0.7630507 2.225207 1.6961384 -1.296185 -2.8844604 4.5661993 -0.5013198 -1.1313351 0.5021411 -1.1961322 -3.1375296 -0.0021193624 -0.20046963 -1.4021271 1.9925516 0.39731348 1.8155926 -1.3350226 -3.9797049 0.14724743 -6.860273 -1.6967179 -0.1619223 -3.5589821 5.0365105 2.5154593 -3.8678253 -1.5990882 0.033858642 -0.030982435 3.5049076 0.7332003 0.35111976 -1.1333225 0.9111826 3.6944518 -1.6172891 1.7254081 1.4424232 1.3732415 -1.6163867 0.34196445 1.0878377 -0.8918716 -1.8007468 2.9101577 -0.83864987 1.4961618 3.4319947 0.68694 3.1083755 -1.1663395 -1.6004316 0.7760471 2.5477276 -0.17489302 0.25839305 0.4647627 -0.7695484 -3.0196197 1.5367067 3.4776778 -0.011653781 1.9816206 2.2419813 -0.5382721 0.8653192 2.4815795 0.26351362 -0.16362567 1.495285 1.1583147 1.8742126 0.5054188 -1.7630404 -2.1772084 -1.8530254 1.2362819 2.4111812 -2.1152203 -2.3694975 0.04956735 -3.0005443 -1.5260046 2.999668 -0.8148952 -1.7241999 -1.4107535 0.7756539 1.2309698 -0.14719105 -0.85231024 0.54649395 2.118165 1.08732 -0.068499796 0.38458923 -0.59034014 -0.18103701 -2.282231 -2.0444946 -0.32410285 -1.2249228 -2.349576 3.3006828 1.6607244 -1.5833485 -0.06350514 3.2036119 2.7018957 1.6256019 -1.6504551 -2.840309 0.5071255 2.45837 -2.039366 1.2953484 -1.0773841 0.064358845 -1.0515988 -2.8243496 -0.20456223 -3.0633907 -1.8051836 -0.39856747 0.6223291 2.72099 0.7638843 1.4135599 -1.0740572 1.3269798 4.459816 3.000866 -2.4178596 0.4719376 -1.1916281 -2.3504758 -2.5514188 -5.576525 -2.03042 -2.3893158 1.1897961 2.843986 -1.998571 -0.75152415 0.588238 1.7165986 0.18414637 2.4484 -0.66711915 4.6336026 -1.959899 0.8349323 -4.1602297 0.71304697 -0.72386456 -0.45528048 2.5317833	N-succinimidyl N-methylcarbamate is a member of the class of pyrrolidinones that is N-hydroxysuccinimide in which the hydroxyl hydrogen is replaced by a methylcarbamoyl group. It has a role as an apoptosis inducer. It is a carbamate ester, a dicarboximide, a pyrrolidinone and a N-hydroxysuccinimide ester. It derives from a succinimide.
9543022	4.818025 21.845375 3.2093546 -6.923547 6.5131693 -26.926292 -1.934644 15.988947 5.7366385 13.009997 13.615243 -15.663845 -2.262099 8.455867 5.576877 -8.447154 7.98769 -1.3790007 -34.992832 16.093296 -20.72276 -19.609392 -19.269867 -17.583044 -16.695852 6.872058 5.282356 18.405594 -7.842299 -15.386384 -0.5832522 -0.69210756 3.695859 17.731714 19.400019 9.177846 3.83993 20.234802 0.02327218 4.7817454 -13.90663 2.3176758 -5.3018074 -7.8665934 -21.564756 0.18428934 7.0571914 1.2748712 -2.6413805 12.16097 20.544802 0.5102861 12.418877 12.00122 19.031988 -4.8167224 3.4447975 0.09333117 -8.0314245 -14.1650505 5.2151303 -14.28561 13.602949 17.877598 -6.480229 -0.8189326 7.1801496 1.8358264 5.701808 4.6262803 1.7354356 9.784742 -22.071861 9.9897995 -1.576 2.3224235 -18.79647 9.839966 6.011892 7.7208734 -9.964429 -10.990497 -0.98074144 9.737663 3.0136974 -4.5961533 12.517064 8.06446 17.501638 -10.074673 -5.1671433 -1.6884644 7.230183 4.960498 -5.7744884 0.10921557 14.024286 -3.527424 5.0193906 2.5136802 10.962097 8.827592 -13.505116 -4.1721883 -1.0290952 -2.7228105 -0.6285156 1.0567005 6.799898 22.664135 -18.521814 -4.9283295 -13.442769 -2.6526334 13.687445 -3.7344565 -2.5876875 3.5195465 12.930704 14.432451 17.063946 -0.44158283 -26.812819 -1.1453553 10.6575985 -21.316341 29.920374 16.948765 -5.9094214 20.368822 14.437229 1.5384912 -19.165714 19.888851 28.253069 -0.73407525 6.763318 0.77174866 30.874876 16.038517 -2.7235148 -6.0370727 4.382121 18.399977 29.599096 -25.316053 -7.46989 26.810947 -24.744078 5.1421847 16.95225 -0.31962752 -26.026905 4.8922153 -7.614013 6.5381656 22.668882 22.556942 26.000189 -12.405814 -16.79341 1.2421718 -22.519646 -10.757782 8.590429 -12.517029 33.622402 11.871142 -16.502966 -1.61196 6.7434397 12.93721 13.848281 -6.4535127 1.0557748 -6.1454377 27.297585 11.292227 -3.7542813 -6.220509 2.5978537 -4.096665 -9.042469 -0.8701258 17.086514 2.8725657 -3.349642 -3.9804974 4.0816927 -0.23097649 17.918554 13.605368 3.6765757 -5.412905 -5.502651 8.422345 4.285287 -2.4480605 -2.260236 -2.8729763 -9.614722 -10.462369 12.971645 17.404806 3.1395736 2.3597429 2.9155118 -3.4750187 13.17064 14.392539 5.928403 5.4292297 0.21528845 2.7592087 2.0186825 11.911575 -7.8974175 7.5915837 14.561677 -2.2261508 -4.103029 -7.139075 -8.572552 10.29339 -19.262432 -10.176871 -6.881583 4.591022 0.2626558 -0.7876433 0.20890337 13.051848 -8.347669 -6.364391 0.0660905 1.886112 19.430664 -3.5457726 -5.2115684 -6.0079775 6.2429724 0.47490904 -1.8077532 -5.49198 14.140219 -3.4148405 0.39601493 -9.382073 -5.223174 -1.5166444 16.708267 8.863327 4.225322 1.9595355 -3.4108553 7.766307 6.8102746 -21.449644 -5.7507653 -2.5656047 -2.7718396 -11.63532 -3.9419868 -2.8382697 6.444126 -3.1020133 9.7287035 1.9089229 10.000179 -8.177499 -0.42680255 6.4897923 13.292805 -1.4276342 24.01353 7.3394866 -4.8007307 -14.511573 -0.87389255 1.5882087 -0.19519968 -5.585804 -6.463712 0.5630701 13.8101225 -10.813229 -0.21438305 -6.293154 10.558874 -6.162754 15.995159 -5.375489 16.92069 -7.4705033 1.7006428 -20.598051 -2.1897025 8.135624 8.863203 8.865697	3-hydroxypimeloyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypimelic acid. It has a role as a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA and an omega-carboxyacyl-CoA. It derives from a pimeloyl-CoA. It is a conjugate acid of a 3-hydroxypimeloyl-CoA(5-).
5504	-0.26644388 3.9152966 -1.641412 -0.87420726 0.20197783 -0.9435265 -4.6224666 1.0780457 -4.1173887 1.217726 2.1159499 -1.9917599 0.854724 3.2063222 0.72000295 -0.2791445 1.4399735 1.9909782 -2.6130028 1.6500924 -3.6292632 0.85952264 -0.88760245 -3.5173445 -0.70450807 0.10964176 -1.2106009 2.6440735 -0.97990906 -0.75748605 -0.84773755 0.31613117 2.3709283 1.1745484 0.23450975 1.9985942 1.6853385 -0.51219827 0.48979717 -0.8242581 -1.3700609 0.13808079 1.024982 -1.4995662 -1.5399327 -1.2556382 3.6905656 -2.0909076 -0.88566613 0.60259646 2.5914419 -0.32176024 1.8874964 1.8355451 -1.7076137 -0.27543175 -0.8011062 -2.171079 -4.1515517 0.47748035 0.1080814 0.21305355 0.108276546 2.303149 0.2803769 1.207918 -1.7754459 0.7553399 -0.5313694 0.73473245 -0.7742121 2.5499423 -2.0831168 -1.5509744 0.3349653 -0.87209 -0.8340342 3.8421626 4.056093 2.8802867 1.5786998 -2.0919635 1.872216 1.3560734 -1.1341965 -0.9506661 2.5396037 -1.9631228 5.486937 -2.052451 -0.18662459 -3.3022442 -0.3771308 -0.14994943 -1.1188446 2.4750311 -1.7766521 -1.0625719 -3.0120616 0.084889814 -0.64633965 -3.318908 -3.7336109 -2.6377568 3.6527252 0.5467725 0.7667016 -1.7575426 0.15376255 2.1375332 -1.1690171 -2.4410377 -2.7539897 -1.816282 3.7277064 -3.6053576 1.6412487 0.15096553 1.2332724 3.1904683 0.1811304 -0.45436984 -5.0022297 -1.4428718 6.1090198 -4.1938953 4.030059 2.6259813 1.4741366 1.6940167 3.1753583 -0.13899104 -5.19597 2.2688951 4.624195 1.4904267 0.0035710633 -3.4261522 0.66114026 3.104746 -0.9655896 -0.8227811 0.9089678 4.3412004 3.6736648 -2.5552208 -0.9825516 1.8424199 -3.7702074 1.3751812 3.6397276 -2.192462 -6.6563993 -0.14265056 -1.0744665 -2.1827106 3.0337596 -0.15633619 0.6867809 -4.6421967 -0.6135973 -0.18468237 -4.9592338 -1.2438128 2.0826068 -1.8358644 5.464421 1.2622573 -0.30327198 -2.168753 -1.8036529 -2.070403 3.9375842 -1.9261532 2.8099203 -2.1523912 0.7085425 0.2038314 -2.7828302 0.8712679 4.0990987 0.006051883 -2.3640876 -0.9262586 4.179668 -0.37618595 -2.6192858 1.8235822 -0.8524579 -0.3883947 4.8599553 -0.1440143 0.1620099 -2.778497 -3.6835134 -0.90748626 1.3225204 -0.28635275 -0.5161054 -0.59298414 1.3992405 -5.2807446 1.5073161 1.9747217 0.28435728 1.9671777 0.81640565 -1.4926825 2.1626904 2.564828 -0.40685064 4.9606795 2.589872 1.0443498 4.930665 0.6238425 -0.65246004 -0.40511182 -2.0134084 -0.7786477 2.963544 -6.6270103 -3.342005 -2.2413518 -4.444045 -0.6443218 4.8164997 -3.471873 0.2292042 -2.074061 -1.7527041 3.3509026 2.6111531 -1.3247101 -0.14592981 0.7421316 -1.1966349 1.0442147 2.1108754 -0.16773649 0.7852253 -4.66923 -3.278367 0.74840325 -1.4107403 -2.3026876 2.8478527 1.012644 -2.4160485 2.1483965 1.8905555 3.2619085 2.6955223 -0.7152424 -3.1533542 0.4786279 3.769199 -4.7830024 0.737832 -4.166372 -2.3380497 -0.95128393 -4.341983 2.3488307 -5.624508 -1.4248426 -1.9399323 0.34979904 1.8932039 3.7033415 0.7533674 -0.17471893 0.66637087 3.888071 5.686136 -3.8630295 1.2760891 2.3476672 -1.0447077 -0.84598297 -4.5888357 -4.9619956 -3.485946 3.6803086 2.46857 -2.4492655 1.6057676 -0.58532417 2.9503543 -1.2614391 1.0918746 -0.10744306 3.704928 -0.94079304 1.5234377 -1.9518933 1.5929414 0.009109408 -0.31102058 1.5871412	Tolazoline is a member of the class of imidazoles that is 4,5-dihydro-1H-imidazole substituted by a benzyl group. It has a role as an alpha-adrenergic antagonist, an antihypertensive agent and a vasodilator agent.
50990909	1.4640572 7.2469983 2.2550542 -5.1281486 1.0593632 -9.227146 1.4325145 5.8033285 -2.3749871 6.926301 7.1415462 -4.0158362 2.3157003 -1.9926971 0.8244223 -5.5808206 4.944277 -0.32923236 -13.512725 6.9293246 -9.115638 -11.207678 -5.8240423 -12.093972 -6.579262 5.1968517 7.472385 8.936513 -6.2045617 -7.159501 -3.0136237 -2.9366078 1.7209297 11.6546135 5.3132033 8.631949 2.09466 10.534144 -1.3088927 9.071819 -6.0043406 -0.35930327 -1.0177671 -3.3186498 -10.777002 0.5719478 4.363361 -0.43153232 -3.605202 5.333985 9.635535 3.2585082 5.4726863 6.0428505 8.800359 -0.20527944 4.230883 1.6988395 -0.4284241 -6.3688936 3.4984875 -7.0732007 6.887069 9.401455 -2.2991538 -0.40330496 4.6727295 0.9898896 2.3940206 2.4262588 1.2599998 7.0186806 -9.850205 4.4997454 -0.268309 -0.32174003 -8.017736 0.27068627 2.7571518 3.0812566 -5.629443 -6.010319 -2.694459 5.055631 4.1828647 -3.775275 1.1149933 4.4376974 7.695418 -2.1108131 -2.6515272 1.1485608 3.6889203 6.8030114 -1.5676923 0.7442969 6.6930103 -1.3965875 2.0125122 3.1849444 5.095917 5.029038 -3.0853257 -2.8393178 -3.893394 -1.9128547 -4.411828 0.8577929 3.322924 11.760153 -8.912494 -4.7669377 -8.666768 -0.18961294 1.6462665 -0.7221553 -0.9354534 2.032609 0.3866026 7.363404 5.5600348 -0.95038843 -7.364894 -2.1259937 2.5804808 -9.188968 10.68877 7.7979083 -1.7959596 10.228782 8.756121 -1.2043144 -7.8321652 8.231705 8.924237 -0.88393337 0.26890582 1.6482894 15.958829 5.5453167 -2.385574 -2.996409 1.5444932 9.48907 12.777499 -15.360714 -4.10286 9.440732 -9.019447 2.7102723 5.1686044 -1.0063549 -7.587855 4.162402 -3.7980204 2.0617266 7.971807 9.065051 12.237264 -6.6473894 -10.162039 1.4582864 -6.8288336 -6.8289638 4.0661864 -3.965264 10.688985 6.748795 -10.508615 -0.20987326 1.4390395 8.999688 4.034059 -0.27574608 0.48827267 -3.257702 16.29684 9.348188 -6.859109 -6.3705926 5.812792 -4.1944585 -6.5339913 3.2588127 6.6001244 3.5868316 -3.5335746 -0.7404141 2.6289546 3.1464999 6.510254 8.35297 3.4323363 -3.882831 -1.8137399 4.4106503 5.8300343 2.4248748 0.5233221 -1.646201 -8.233136 -5.0467434 4.847694 7.1518292 -3.3908765 -0.37606233 2.7232285 1.8212857 5.328207 5.1819673 2.8432744 2.2363524 1.5100445 -3.5929618 5.1029787 4.28392 -8.9227085 1.3555471 8.367764 2.076803 -0.8454775 5.9875054 -4.9115906 6.3069053 -9.947459 -2.007176 -2.9036815 7.138763 -2.8478994 1.4047278 1.1179911 5.59498 -7.4560957 -4.4862614 0.78255033 1.2189329 7.854365 -1.6231021 -1.7883462 -1.7089078 4.909257 5.116892 0.34817603 -2.876321 5.3301015 -2.8147335 1.1107273 -3.382115 -3.98259 1.0471759 10.550789 3.9283104 -0.2160008 0.5153791 -4.182458 0.08175537 7.396488 -6.4209213 -0.41692618 -1.7928168 1.438652 -7.540505 -3.940131 -4.1291676 2.823769 -0.19572648 7.655618 0.7234292 7.903457 -7.2092743 -1.2388871 1.6582574 8.011536 4.048813 7.7789845 2.1033523 -6.084068 -5.310606 -1.3224643 -1.4230795 -3.6985064 0.44690707 -3.4737656 0.45000446 7.839947 -1.2172645 0.6510618 0.25046712 6.752698 -1.1873673 11.594521 -2.8929274 7.658783 -1.8066481 -0.11476345 -10.976471 1.7674556 4.9088364 7.5923734 5.064351	S-malonyl-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with one of the carboxy groups of malonic acid. It derives from a malonic acid.
77134721	2.7669647 3.0124216 1.7704794 -5.417695 -0.03941488 -3.1583023 -2.5981345 3.896753 -4.807042 3.8512285 5.007001 -5.1989775 1.9951352 -1.8903399 -1.3465551 -4.105222 0.31858444 4.155964 -6.2936573 -0.49528697 -3.5432673 -2.6330845 -0.22967279 -9.321461 -1.9594033 5.567655 1.136232 7.1696544 -4.015521 -4.9520683 -0.558714 -4.7841115 -0.6364919 4.6647563 6.190271 4.33058 -2.58952 9.630031 -1.3308245 6.3192067 -1.0628169 -7.0436997 0.022824977 -1.4227977 -7.1424417 1.5330311 -1.4419428 1.728977 -1.2589481 3.4901607 5.6471496 2.8368306 5.329803 5.1397843 2.795854 -4.984054 1.05424 -1.5768502 0.343313 -2.4405332 -0.39066058 -7.281912 -0.28711012 8.808711 4.2119956 0.5831413 0.0817 -1.4590691 3.515369 -3.43652 1.2441725 -1.1107525 -3.9783726 2.5446842 -2.230246 0.6205733 -0.9920463 4.097944 1.5304992 0.6813886 -4.225338 -1.6711836 0.4871409 5.49399 1.2234528 -0.18916056 0.8190662 2.3174472 7.3002024 -4.588309 1.4901977 5.1973934 4.6329184 -1.1790279 -0.62857443 -0.6443065 0.93549 0.14541942 3.503087 4.3297048 3.581302 2.3613985 -3.9383504 -0.9026178 -6.9446774 4.3063207 0.9925466 -0.010822609 3.372142 6.0329385 -3.6013677 3.646175 -7.13582 -1.7968757 0.19507022 0.069576606 -1.2259033 2.7946823 4.6500297 7.0002766 9.644476 1.464142 -2.2999706 -0.46341163 3.1066847 -11.494604 4.9955807 8.283116 -0.062199727 5.2222996 8.487969 -5.9726453 -3.1073084 2.2949312 4.9063425 -1.9588311 3.460681 1.2609133 10.270863 0.6515473 -4.264561 1.0423913 0.5867276 4.202873 7.338024 -11.32368 -3.2733 7.3740406 -5.8657074 0.68248004 0.62792295 -0.4064699 -6.5055656 1.5808085 -2.9525197 1.9474733 3.563546 6.8274207 10.533551 -0.8811401 -8.809715 3.0599036 -3.2032547 -5.563637 5.879153 -0.49832618 2.811266 7.2945414 -3.8771186 5.5688047 2.5639696 5.921856 -0.82890403 1.7289219 -1.2922603 -0.14350975 9.097194 3.3325703 -7.1252174 -8.38717 1.8213199 1.521338 -3.2108815 1.1655618 5.3750896 2.7396255 -2.5887148 0.53010505 3.4307072 6.7088575 1.9027579 9.912154 -1.8549384 -0.61247087 -0.9556289 2.037048 2.0560758 4.843345 3.8961706 0.9751782 -4.6860514 -0.073286936 2.6233778 2.709853 0.7607444 -5.3771143 0.9349582 -0.23120093 1.0573772 0.42856455 -3.8535562 0.252176 3.957171 -7.2998405 2.106111 -2.7047527 -4.4264464 -3.2813568 5.818422 -2.3698332 -2.426578 5.3114395 -4.532254 3.9944332 -13.327968 1.9310595 -3.310765 -0.23422278 -4.937143 4.3188577 0.63874805 1.1990424 -3.4807112 -3.5550914 1.4148524 0.43726715 8.501677 -1.2669102 -3.1256404 -0.4325451 -0.63133466 -1.8301063 1.7588657 -1.793584 1.9170618 2.3280187 1.4138801 -0.38065022 -3.4098246 6.429014 5.628198 -0.64017725 -1.3315096 1.9335008 1.5452939 -2.5124521 6.0496907 -4.737834 -5.1741614 -4.339058 2.3434393 -4.415386 -1.2585145 -2.9741015 3.1606746 1.2174344 1.1756955 -4.5956597 6.149219 -2.3533957 -4.222351 -2.4062705 2.4476361 3.04689 -0.393427 7.9479923 -1.3779106 -1.6667329 4.3205514 -3.801064 -4.910106 0.8714825 -2.6595109 -2.1838727 6.3480887 3.702215 1.4508998 -1.9820205 4.9147687 4.741446 7.013865 2.4078562 4.075734 -0.51703995 2.5004601 -4.1611595 3.629648 0.4980034 3.0897143 3.354774	(7Z)-hexadecenoate is a hexadecenoate that is the conjugate base of (7Z)-hexadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (Z)-hexadec-7-enoic acid.
70698053	-2.791236 4.9767804 -1.372418 -1.3340814 0.5299108 -11.379259 -6.496664 -0.82266295 0.77871853 4.191481 7.4046865 -8.248216 -0.08689104 13.411841 7.319477 2.4375017 5.3668423 -1.3864104 -15.239716 8.408556 -4.1521664 -6.1171803 -2.367486 -7.4695783 -2.9143784 1.3740182 -0.8275467 11.7195425 -0.5263931 -1.7304335 4.5946755 -1.7612137 5.4984484 6.6871924 4.0769434 1.5815758 -0.16877887 3.9333093 -1.9796588 -4.10694 -5.5404778 4.7120495 -0.12402404 -4.9449654 2.8350232 -8.411434 8.260573 -5.301676 0.997815 10.384692 7.2219877 -3.8504033 6.4122014 1.8901409 3.1409006 2.267467 -6.907885 -0.7421266 -4.6777744 -1.6387168 -2.502076 -3.940277 -4.3307796 6.336601 0.31617624 -5.0180993 3.2030218 2.2958617 0.93558353 0.3119884 1.2245591 1.3766056 -0.97860265 3.6079874 0.0048858672 -5.3542943 -11.827402 11.888527 8.321117 5.9157987 -0.4994259 -5.5882115 -0.9543617 -1.2616696 0.90432143 -3.9906044 -0.116434336 -4.1666584 12.899501 -4.1860485 -1.3875118 -6.483443 0.49702835 0.799995 -0.17365251 2.059501 3.5148358 0.029036447 -2.8686619 -2.28497 2.1634755 -8.756665 -10.476418 -2.3518786 9.503091 4.2271924 -1.7595236 -7.5256186 2.7752213 1.449512 -5.8680706 -1.1864512 -1.9248934 -1.4141673 12.171179 -6.2260222 0.84093827 0.09777315 3.9999592 4.9260874 5.8231006 1.6651797 -6.3438377 -3.0394466 10.525938 -13.568342 8.7064495 7.2363567 -7.627492 4.5154824 1.2655253 1.9436302 -10.352996 3.420195 12.313889 6.713978 0.93060476 -2.8561957 5.626583 9.453632 -4.4998736 -0.93957555 -0.06612834 4.4238925 11.787253 -8.30418 -2.3401558 3.6063924 -9.445725 2.6621509 8.65734 -2.7333896 -13.710613 3.1035588 -2.1341841 4.811164 10.18468 1.6235121 3.6640038 -8.740625 -8.614905 -0.12780231 -3.407326 -3.5571258 7.3092227 -3.1289952 15.147399 7.420812 -6.2518253 -5.5773497 1.4453889 3.282616 7.9050484 -2.2529595 2.112987 -2.3043485 5.542172 4.9791317 -5.616142 3.569037 0.91532314 0.8736626 -11.473093 -4.786737 4.8943634 -2.4326968 -2.6747944 -1.8940777 1.1109803 1.2128596 3.9114037 -1.8739603 2.6940875 1.4404873 -5.3398347 1.3091793 4.5694785 -2.9096913 0.728985 -0.34284413 3.950275 -6.38398 4.428243 7.0108924 4.2093 0.020079091 -2.303402 -1.3460064 4.797614 4.7420325 -1.7730505 2.5291674 -2.2429552 -4.210735 1.1813858 3.99073 1.2123306 4.38472 0.5622357 -5.4431453 5.010679 -11.178126 -6.170978 1.7773032 -6.6168437 -5.540421 3.7947652 -1.3930894 0.45762536 -3.1628125 5.26084 9.222559 2.6452146 -0.05923459 -3.3700356 0.8582449 -2.317878 2.4088724 -3.384218 -4.1029544 -0.81669354 -5.881306 -4.486922 0.41071892 3.166931 -0.7575525 2.5393374 -1.4061406 -2.407026 -0.013791911 1.255886 7.2853904 2.3802752 2.6848927 -2.9284303 2.1598327 1.6412455 -10.049112 -1.9838558 -1.1862526 -4.2717013 -4.804427 -3.6038027 3.0779274 -7.3257146 -1.7763972 -2.1237454 1.4133145 1.1825476 5.693711 2.3701446 -4.8686047 0.046725802 7.3628488 13.389384 -1.1534891 5.2829647 3.7670796 3.701869 2.310843 -10.21548 -7.9460974 -6.2369018 7.5306754 7.682204 -8.274794 0.87708247 -3.3649845 9.529887 1.157161 -0.37384942 -0.59011906 12.658626 -3.2408333 3.3849998 -8.139663 1.2561893 -4.7334666 2.5043066 6.198619	4alpha-hydroxypinoresinol is a lignan that is pinoresinol substituted by a hydroxy group at position 4. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a furofuran, a lignan and a member of guaiacols. It derives from a pinoresinol.
129626812	14.412796 23.913193 5.1409144 -10.219297 2.3503652 -29.561977 -8.103172 15.14984 8.680248 20.854916 21.335564 -18.710892 -4.8389378 17.071873 6.9868593 -8.709052 15.186309 -4.725892 -38.50846 17.583015 -27.801401 -26.037853 -26.463488 -16.059322 -25.948082 10.188135 6.676627 30.58889 -7.6972947 -20.306423 -0.0015718937 0.9614244 0.62796414 21.181866 29.553257 5.874151 1.9887863 21.667004 -5.675964 4.534872 -19.88894 1.1498138 6.2043815 -7.9083805 -18.358883 -1.4010668 11.54883 -1.238676 -5.816764 13.129779 26.536076 -6.050412 18.932726 7.129708 22.052616 1.1464503 3.4949589 4.953808 -11.078452 -11.77437 13.010696 -18.367376 6.494505 22.296299 -7.729567 -4.0574927 10.694067 7.1096945 7.2754645 -3.3771677 -5.42972 11.3337755 -25.091974 7.0567575 1.9754243 -3.9572709 -22.006605 14.361342 9.100793 9.137631 -11.466998 -12.424768 -3.205575 14.228914 4.8668876 -10.553485 18.67285 4.280545 25.961573 -12.5753 0.82496387 -3.0258355 2.438082 4.9295735 -11.263668 5.6081085 14.0892315 -0.39635214 1.083481 0.48581195 11.054079 0.48515803 -19.237867 -0.554965 5.2940893 1.131063 -8.092286 -8.939595 0.9691175 29.063055 -26.943106 -2.652259 -3.2167935 -2.010347 22.684492 -6.6990633 -3.3350139 -0.46444008 19.867767 19.176216 21.928713 -0.38512236 -28.88362 -2.4363134 17.587597 -32.548134 37.276566 19.065668 -8.370978 27.464115 15.369135 2.8149705 -25.716763 20.313566 31.497522 3.3643978 14.372589 3.0224214 32.456924 21.806898 -6.5227876 -5.066367 5.5581527 19.898363 26.522053 -23.572775 -10.513566 31.338884 -26.67104 3.286617 11.951492 0.06823167 -27.723135 3.0535479 -0.27552247 1.6507392 23.861265 23.779852 27.471786 -13.363423 -20.921347 3.274266 -26.234718 -14.488822 -3.5588255 -14.837445 35.524258 13.0090685 -23.514978 -4.6845865 5.0015335 15.146456 12.144459 -5.382841 -1.7461275 -10.113651 22.606451 19.436735 -0.7104235 -3.1780436 -1.0996232 5.8038244 -12.808658 -2.3284533 15.6055565 0.51179993 -2.4328744 -5.4291325 7.1332803 3.4177372 21.337254 18.926933 6.7617474 -9.707071 -5.006049 7.6787243 7.793985 -2.426388 -0.5228444 2.6119606 -3.9883673 -8.5875025 16.919188 24.223051 8.183084 9.382558 5.688031 -3.0700624 15.064094 19.508966 3.5116773 0.7156817 -7.6592665 -1.6190662 -0.56684357 14.808814 -2.262348 3.5694456 10.965296 -0.56697917 2.2144184 -16.15561 -11.636733 7.746941 -13.544476 -18.607737 -9.129486 0.6829385 0.8891216 4.176291 -1.465498 10.928563 -1.7171919 -5.2139487 3.6094983 5.1935663 22.599245 -3.53686 -1.6856496 -12.007693 1.1999534 -1.4224509 -5.379381 -4.63985 7.8234463 -1.6569698 1.2563384 -1.6951506 -5.1541615 -7.744017 16.650482 8.212718 3.0945935 3.81316 -2.0713391 17.467623 9.64573 -22.826324 -4.9982624 -0.05914198 -7.045052 -5.8277225 -6.0872765 -2.1756167 2.6674979 -7.461744 6.885681 1.2308583 14.972686 -7.292773 -2.422913 4.5490527 10.644199 3.374187 31.564472 4.0334144 -1.3919561 -16.556377 -2.0879915 -2.6064875 -3.9741957 -11.02392 -6.6641746 0.878018 13.510239 -17.630009 -13.1093 -10.8153515 17.132523 -1.6333011 17.716425 -2.176381 27.513914 -6.5519996 -0.2303353 -28.080923 -1.9271891 6.3479486 8.280472 12.12779	Allodeoxycholoyl-CoA(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of allodeoxycholoyl-CoA; major species at pH 7.3. It is a conjugate base of an allodeoxycholoyl-CoA.
439716	-0.30741626 1.8816582 -0.46227643 -1.3204279 -1.0159217 -4.5040236 -0.8149117 1.6663781 -1.235306 2.0575469 0.35678378 -3.1775205 0.34796965 -2.7628458 -1.0970565 -2.0824835 1.0523155 -0.617063 -4.083424 1.4069682 -0.88413346 -3.405255 -0.9856438 -3.417834 -0.7019443 1.0811832 1.548708 2.1931982 -1.3049754 -3.650229 -1.4301534 -1.6307701 0.6293636 2.9119332 1.1073098 2.0074546 -1.504633 2.7776768 1.7600468 4.495397 -2.4500945 1.308716 -0.11161297 -0.428124 -3.5917795 0.7805456 -0.6472308 0.95295674 -1.6521293 1.7997718 2.253942 1.0339842 0.40118554 2.117794 1.6010041 0.7413885 0.5321734 -0.8653974 0.0853974 -1.3309919 0.6453842 -1.45894 0.69202024 0.554047 -3.1884222 2.0217135 2.098438 1.346642 0.49962634 1.160124 2.637702 2.5466042 -3.6305835 -0.55942184 -1.0336477 -1.7533143 -2.5741415 -0.4076515 0.8773998 3.040479 -1.9705222 -3.2895675 -2.2586634 2.5197165 2.679385 -1.4503701 -1.2212878 1.66021 0.26192373 0.24370964 -0.9298635 0.76347995 0.1896441 2.800741 -1.2276585 0.096529365 1.2348598 -2.4090846 -2.0393984 -0.790259 1.8220452 -0.6313919 -2.452392 -1.6875792 -0.86752105 -1.3978496 -1.0541891 -0.48169416 -0.048849642 2.3192868 0.1951202 -0.67340153 -2.7768083 0.017203242 1.5535256 -0.34231105 2.364717 2.2513058 0.38056624 2.1789212 0.36707395 -0.7649009 -1.2322495 -1.1999439 -0.4482534 -1.6598266 3.7067404 3.2361305 -0.22233224 1.064763 2.857423 0.078971155 -3.2411215 2.8195367 2.7109804 0.38782418 -0.47751224 0.6078019 5.8258424 1.1749694 -0.23441768 -1.2468029 -0.9981354 2.50643 3.8174906 -3.9118845 -1.6931062 2.3384488 -1.0882205 0.64872855 0.61770976 -0.06301628 -1.9858923 -0.476873 0.66326314 0.7966807 4.400011 1.537097 3.3220363 -1.2949286 -4.6652603 0.4793664 0.043119363 -2.3660133 0.37244242 -2.933647 4.8300924 2.599454 -2.9812248 0.14234039 -1.0134816 1.791416 2.4935982 0.47975364 0.6664033 -0.7196125 3.7339742 3.5663028 -1.6384687 -3.4207556 2.316864 -1.6886281 -3.521513 0.3561555 1.4502182 0.6470422 -3.190822 0.19254604 1.1887807 0.9020219 4.018903 2.6716645 2.0977435 -0.9675637 -2.3528645 1.1002811 3.2832673 1.7835981 1.0537531 -0.7012575 -4.251558 -1.1731702 -0.046130896 2.382419 -1.37876 -1.465716 2.4334726 1.1256641 1.90832 2.373282 0.9738493 0.7763121 0.8820412 -1.1931679 3.6422324 0.2867103 -2.876735 -1.8250487 2.692485 0.42078844 0.20774832 2.4682603 -3.1523144 2.1783695 -4.0439305 1.2085724 -1.1486388 1.2464254 -2.4834323 1.2775906 0.5998309 1.5823045 -3.4662507 -1.1856562 0.40382934 1.5986392 2.7133937 -1.462519 -1.7879895 -1.159327 1.0322562 1.5793594 -1.3719032 0.3788208 -0.08726446 -3.5386631 0.2420647 0.5761894 -1.5255448 -0.111833066 3.731442 0.4440784 -2.2520127 1.4778256 -0.41496417 1.2238553 2.218491 -1.5387783 0.62143576 -2.2456002 0.2274058 -4.336439 -0.015484534 -1.0584447 -0.035478868 0.68068534 1.5173111 1.1384649 1.522101 -1.9097455 -2.1652555 1.5141423 2.3064096 2.7308402 1.0878791 -0.040666357 -1.6431078 -1.201349 -1.4368721 -0.5841258 -1.755502 0.22147664 1.2755699 -1.8349996 0.37611115 -1.1522005 1.3431491 0.45685995 0.587091 -1.3823149 4.4178214 -1.6229892 0.73963356 -0.878079 -0.1471203 -2.40542 1.8251147 -0.044403344 2.6659753 2.867512	2-oxosuccinamic acid is a dicarboxylic acid monoamide that is succinamic acid substituted by an oxo group at position 2. It is an oxo carboxylic acid and a dicarboxylic acid monoamide. It derives from a succinamic acid. It is a conjugate acid of a 2-oxosuccinamate.
16680370	5.2055116 6.701256 -4.0085454 -1.5594784 -9.562369 -5.8238792 -7.9340754 0.4862349 5.2440467 11.482739 6.795053 -4.4774723 -0.41610852 16.057417 4.227325 -3.289409 15.779629 -2.1759107 -18.384214 5.72852 -4.683682 -16.153667 -9.226476 -0.028805971 -10.442068 1.6857127 1.4773593 18.033041 -0.9731754 -8.862336 1.2228639 -0.30152118 1.4386201 9.878158 12.526771 1.6419535 1.0025998 5.224827 -5.3900533 -3.0650983 -4.334977 4.929287 13.450011 -7.275084 -1.8558589 -6.718074 3.881262 -2.7302852 -1.3187388 7.36159 9.198879 -6.777075 10.283106 0.27853975 4.085123 10.067612 -2.452156 3.1435387 -1.8387862 -0.6957896 11.041478 -8.314396 -5.21816 13.300358 -4.755135 -3.8688772 5.672471 9.625533 2.9436338 -4.764337 -4.3692617 3.4549425 -9.39149 0.044927537 6.569294 -3.7902808 -4.588821 12.7512665 6.5885334 7.4009223 -2.7759502 -1.5805894 4.0092983 9.16686 1.6811068 -8.209371 6.3344245 -5.394012 13.542022 -6.8689013 3.7428312 -1.5145552 -1.3096864 0.7431314 -4.025031 7.291893 2.9756594 4.4221067 -3.9917827 -4.1794667 0.33568907 -12.403236 -10.561176 -0.58644235 11.637561 5.615987 -4.1205215 -7.06439 -3.8401606 6.524449 -9.463951 2.1747987 3.308962 -4.0297966 10.573629 -4.7505484 -1.7768341 -2.7032132 6.9059463 8.887716 3.071405 1.7719617 -6.2672825 -4.3408227 8.648929 -16.667183 13.169426 4.1941986 -5.5787363 13.323891 4.3490667 3.4458723 -11.708773 4.51293 15.468089 2.9896955 6.949869 5.361159 8.925543 12.846336 -5.3525515 -2.5489943 -1.7898626 5.633181 6.8956037 -7.625959 -8.58596 7.1051035 -8.32217 -2.1942208 -0.3426041 -4.5623655 -14.402283 4.1678195 2.873412 -3.3520715 8.712343 6.5516086 5.0345044 -7.0664887 -6.771647 2.7561064 -8.164513 -6.0006194 -7.9912043 -0.7326146 15.723918 7.527652 -11.3423 -5.2836018 1.3575294 6.98172 3.19528 0.2028319 -2.9113586 -3.7914054 3.8597798 10.876048 0.22399265 7.133853 -2.7586734 4.1390553 -11.145751 -1.1926765 2.8990464 0.14984688 -7.298042 4.415137 4.509455 1.7216783 6.2624545 6.35562 3.1046991 -3.5866663 5.1243296 2.1093152 9.479999 -2.0265071 3.4696112 5.595939 1.984086 -3.6725864 3.6797335 11.392802 3.0254717 5.567734 4.658868 -6.3363433 4.5773697 5.7256875 3.4427872 2.6498003 -4.437498 -7.990528 2.2904675 2.7292094 0.8184123 0.49614552 0.21364415 0.7409203 4.885257 -12.803089 -4.275588 2.5448167 -4.225725 -9.7940235 -1.0216498 0.15191808 3.352412 3.1200817 4.1322455 4.7527905 8.413819 -1.4079716 0.94484407 0.659394 5.297877 2.3557737 -3.4125054 -11.965259 -4.1916127 -3.0834196 -10.239429 1.9290714 -3.6134691 -4.423012 0.43160328 2.1218758 -6.470737 -9.747265 4.404505 4.6954727 -2.6716795 4.440788 1.4005044 8.00935 5.792712 -4.1498 -0.8448764 0.93801165 -7.1882257 1.4957874 -4.220148 2.2875855 -6.8133273 -5.501218 1.8786439 -4.811626 3.1347542 1.0438046 -0.2017462 -1.7913599 -4.1897626 6.8962727 11.307873 -2.2256708 -0.18126348 3.8930948 -1.5396342 -4.3129177 -12.902979 -4.3600535 -1.8643771 6.9392047 4.713915 -9.557291 -15.874274 0.35746723 13.115917 6.245134 1.8529794 -3.284186 20.53059 -0.7041235 -4.428488 -16.217995 6.7386007 -2.1364007 1.4282441 7.1856303	20-hydroxytubocapsanolide A is a withanolide that is the 20-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a tertiary alcohol, a withanolide, a 20-hydroxy steroid and an epoxy steroid. It derives from a tubocapsanolide A.
50901030	8.0680065 20.475069 2.5652537 -10.003545 -0.027117789 -29.233784 -10.703734 8.333577 2.7659492 13.928903 13.51145 -19.407598 -11.832047 15.874646 4.604502 -9.384101 15.948214 -1.9789572 -49.18415 16.62518 -18.6415 -26.671722 -20.748045 -20.45635 -21.812761 12.86348 2.2373154 30.249716 -4.4454107 -19.031254 8.132082 -9.081257 1.1669685 21.865292 41.937134 0.48073933 -8.33692 30.549538 -2.0608962 6.465486 -23.843884 0.12519953 5.5924244 -4.35479 -16.485708 -7.584685 0.34909335 5.4418197 -2.1993353 36.045944 24.842648 -0.46856907 17.860933 5.4500604 24.21328 -1.9512808 -6.2650657 10.246006 -8.595264 0.38058263 6.3266644 -25.101198 -3.4589808 30.86229 -0.0096131265 4.8959756 4.566369 9.5569 9.939898 -16.332212 -3.2285376 2.8771584 -23.302452 13.302067 1.956617 -11.757287 -29.120699 35.32204 4.3177223 14.566017 -29.227362 -11.795622 -3.4819624 19.46837 10.826296 -10.157887 12.772781 -3.238665 35.781467 -19.338936 1.0873368 4.731038 3.773505 5.809546 -7.477022 -3.6043067 10.0924 0.071107484 6.470413 0.40194035 17.864143 -8.08269 -29.315609 -0.5655859 6.6564918 19.917372 -1.6786156 -9.130893 0.6857835 20.227291 -15.557324 14.179332 -4.246034 -5.2453556 27.72754 -17.157654 -4.509101 12.736296 28.643072 25.535975 23.967293 10.453094 -23.167286 -11.729935 21.29422 -55.44028 41.640015 21.89617 -14.357801 23.763355 17.289373 -2.1039221 -35.021614 35.56067 47.201538 7.497723 14.569158 -1.5346829 32.50676 27.919638 -15.263286 0.6982329 2.1573062 15.593011 40.477966 -27.641953 -20.288836 39.268253 -28.341616 5.238439 13.760783 4.5664706 -27.539803 10.416617 -8.812844 6.1995926 32.922062 23.579956 45.02408 -16.958746 -41.80082 6.8077464 -22.961296 -13.997869 13.295785 -5.406036 53.727966 32.280586 -25.203566 2.5815868 12.668105 29.582155 9.038215 4.460841 -12.259757 -0.8093424 25.124525 24.32502 -22.860815 -15.811994 -8.902746 5.200004 -29.113235 2.078409 12.041741 -2.1932523 -2.6201088 -8.586596 8.3742895 9.808163 14.868105 26.424051 5.6790495 6.9351172 -0.20026872 7.2019625 9.259111 6.358491 10.81297 10.31656 -2.8184588 -7.9545517 13.781143 33.37168 12.02232 -6.647985 0.72925746 0.68707407 1.5846839 17.597994 -2.420561 -9.389441 -2.136987 -21.208572 -2.5485866 11.266018 -5.9446783 -10.647523 10.915034 -10.720066 -2.235182 -1.5499318 -12.93142 13.18848 -30.787012 -11.185414 -21.481722 0.83753306 -1.4042007 14.366237 0.9241549 6.261106 3.7808564 -3.210871 -4.323501 6.0246134 27.927423 -1.6288958 -24.420954 -13.895496 -11.124539 -13.185494 -6.933433 -2.9617717 11.363041 5.928832 12.063657 -11.048711 -14.45373 -1.122107 19.51086 8.98698 -8.340809 11.478776 8.275288 13.571137 13.789373 -32.86542 -18.172256 -4.8370767 -16.579811 -10.07301 -6.192071 -6.9484134 1.826297 -6.226857 5.2407274 -5.8838005 30.169636 3.6060886 -3.2655847 -12.00618 6.796345 10.22457 26.963642 20.673574 -8.020547 -13.214237 12.49543 -1.8557366 -20.109543 -12.769176 -6.3100863 7.554198 21.40015 -10.709114 -7.872453 -18.262928 28.87313 13.785962 15.976234 -2.2333665 35.10067 -1.2097867 8.431967 -36.245422 7.2757006 -11.637805 7.1101627 18.457947	Ipomotaoside C is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas, It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.
334044	4.044878 9.155303 0.8543914 -10.612459 -5.4893208 -10.144266 -7.7519326 3.8427026 1.4760144 9.759688 9.11235 -9.856616 -0.20747289 8.200364 1.291007 -5.372137 10.413116 2.3859837 -21.270966 3.5445735 -3.203519 -17.956785 -7.4719377 -8.835245 -6.6814127 5.0859785 0.30346748 16.297646 -5.5808215 -12.034413 2.4057293 -8.303451 -2.8886154 9.082988 14.522248 4.7870255 -6.3906927 20.616835 -5.929865 5.794987 -7.2458324 -1.5590247 8.756244 -10.134822 -7.8074274 -3.8640718 -3.2756763 3.315672 -2.4175541 11.645419 13.554078 -4.9051466 8.878248 4.857865 7.643211 1.436775 -4.5644283 2.7851143 -2.8747838 -2.3437629 4.756505 -13.510759 -3.443582 22.506464 0.31050497 -0.14740044 3.0112007 5.517994 2.7371943 -3.6962926 -3.8978286 1.1350197 -12.870517 4.4665465 0.8033656 -2.4385803 -6.0043473 14.633015 5.2683787 10.68778 -8.096451 -2.211303 1.0591244 13.074066 1.7578832 -4.98406 8.690193 -0.41130897 21.151804 -9.133327 2.6655726 7.6028595 1.8223112 0.08069216 -3.7427933 3.5151823 5.0078087 6.3509808 -0.9272941 3.4671743 8.411318 -6.049701 -13.816393 -0.08785682 -0.35498893 6.94192 2.0710416 -8.63177 -0.5107361 12.1187105 -7.4616847 8.609077 -5.127356 -5.470575 12.876388 -4.7725487 0.7020395 2.6267104 8.032953 14.825616 11.402735 3.7865148 -10.194069 -1.2653309 9.123442 -24.232185 14.975085 10.720778 0.49274528 12.939029 12.365124 -3.1695855 -13.682572 8.278019 20.715147 5.111934 7.745165 4.042432 23.539803 11.501925 -10.459813 0.38235775 -4.458977 2.4478197 14.376581 -21.866512 -11.173895 13.290261 -12.925742 0.579768 2.6012745 0.16557968 -18.024694 5.113638 -1.9405214 3.6867156 13.182216 13.642387 18.259176 -5.879597 -14.309048 4.6508446 -8.629579 -9.466282 3.1604285 1.0940788 18.6416 11.814911 -15.673426 3.5045831 7.9870324 16.313467 1.6932541 2.107477 -7.141042 -3.8944252 14.463966 12.568269 -11.923723 -9.1365795 -2.9250722 2.2977822 -15.020032 -1.1049892 7.1571302 -1.1871247 -11.43544 7.846596 4.397729 7.532856 9.454592 15.182694 -2.1965106 -0.52151954 3.9429882 -0.4467348 9.792596 4.308919 5.3780384 6.1380386 -5.7471037 -4.7676635 5.0692782 13.646097 4.200649 -4.7149415 7.40551 0.3321575 6.466844 9.02286 -1.9100064 0.25155362 1.6303291 -15.987114 0.98435867 -0.30085573 -7.621844 0.39140844 10.705865 -2.0627477 -2.5218937 0.64961755 -7.524125 7.2287464 -17.81671 -5.1000667 -5.4186106 2.23286 -1.329847 6.869835 3.909486 5.480821 -1.8058884 -7.91481 0.010124564 2.2965522 10.886942 -0.9540242 -9.343193 -6.2272778 -4.387844 -1.5092864 -3.7244334 0.54041696 0.9514524 -2.872735 0.7343927 1.4930611 -5.739875 -0.88375676 6.860306 1.206515 -6.7341166 3.5229247 3.1834126 1.0089779 6.3057823 -8.897587 -1.6866242 -1.6022843 -6.026667 -7.531491 -4.0028687 -5.18934 1.0694028 -2.8772097 2.4037807 -5.333598 6.791021 -6.6694694 -1.6003736 -6.1414533 -1.1389169 11.82273 4.7479577 8.233085 -3.9370751 1.8397701 4.9536324 -4.7022696 -14.507179 -4.500445 -5.12901 1.4699686 8.766477 -4.151511 -5.020388 0.3652019 12.54059 9.429867 9.341247 -1.0655966 20.149452 3.2552383 -1.0974305 -19.916199 8.773767 -3.558578 7.3820524 13.692711	16-hydroxyphorbol 13-decanoate 12-palmitate is a phorbol ester that consists of 16-hydroxyphorbol bearing O-hexadecanoyl (palmitoyl) and O-decanoyl substituents at position 12 and 13 respectively. It is a phorbol ester and a tertiary alpha-hydroxy ketone.
86289292	-1.3241553 6.7344623 1.7124547 -5.2580714 0.27095473 -17.439636 -4.5621414 2.4142745 3.0810132 3.5278013 9.544347 -10.832089 -0.7000249 11.279923 8.644388 -1.354194 6.7623334 -3.3936627 -20.920986 9.595199 -6.096732 -12.327293 -2.8415565 -10.18174 -3.682224 0.41981217 3.1648319 11.093979 -2.7897208 -5.0359364 -0.26759672 -1.9924994 5.107207 7.045972 8.967785 4.4531164 0.241898 6.4809723 2.7076354 0.03317701 -6.854143 1.6622329 -1.9569747 -6.2469487 1.6396054 -0.0493733 6.612913 -1.0203027 0.4783282 13.551102 9.258623 -0.40254328 5.171546 3.3893943 4.3420615 1.6125053 -9.040757 1.1798408 -2.5190046 -1.6044118 -1.0853497 -4.5709167 -2.073782 2.2460604 -2.9018958 -0.26538017 2.9934208 3.3528063 -1.7921139 -1.0991757 5.189725 1.3467772 -5.666793 2.1565745 -3.7832448 -7.6607404 -14.183799 13.212836 7.771898 8.341178 -0.9518324 -8.047384 -2.7879903 0.6695816 3.1584115 -2.6285028 0.6706527 -0.76487327 11.150892 -5.014152 -1.7033731 -5.897649 -0.13045123 1.1940219 1.3484086 -1.7516367 6.0620923 1.3060153 -7.2584996 -0.3040735 5.7963333 -7.0658784 -12.289177 -1.8622463 6.91998 2.9350874 -0.8334132 -2.9943469 3.61181 -0.37483767 -5.7515626 0.5805433 -1.2414626 -3.1070023 12.773592 -7.4122295 -1.2551736 2.2653105 6.2975187 10.123102 9.097886 -0.46035737 -8.704072 -4.5917196 9.577639 -14.597927 10.404431 9.168162 -9.316847 4.163779 1.5312167 1.2244751 -13.065531 4.495764 17.378387 8.38816 0.5992307 -7.591036 11.233683 12.175009 -5.9230824 0.029512674 -0.24028574 5.2428656 18.26456 -12.22833 -6.156406 7.25108 -9.405532 1.8971388 11.379425 -1.435097 -16.729324 3.6572776 -2.7037406 5.183994 11.915859 4.938309 7.766874 -8.793593 -10.060656 1.445616 -2.5416698 -3.284379 11.511886 -3.75856 20.954643 7.592181 -6.5224695 -4.2618847 2.0506754 7.432779 9.328996 -2.9242754 -0.07996502 -0.14963937 9.7319145 5.2191477 -4.28443 2.561032 0.19156647 -2.4762368 -14.321722 -3.911554 2.912457 -4.421496 -5.2576075 -1.3014128 -1.1902418 0.9617021 8.5129 2.568169 2.678123 3.8682249 -5.828294 3.8167984 7.1680036 -2.4859765 0.19068846 -0.6607789 1.9275069 -7.6088147 4.62612 7.7616787 -0.07236591 -2.1557667 -1.795232 -2.6699314 5.8585196 4.801435 -0.97260004 5.318297 -1.6001923 -2.9851303 2.7399373 2.7615113 -2.365965 2.518383 2.5563335 -5.97309 1.4196109 -5.62887 -7.2608113 3.4306228 -7.162837 -3.6599836 1.839927 -0.7976934 3.8549843 -2.9267776 4.485429 9.970433 3.818219 -1.7862371 -5.4569893 -1.6040003 1.4495834 -0.37840134 -5.729158 -5.1993017 -1.0389076 -5.8567495 -3.9404178 -0.8144296 5.974378 0.29269433 1.3005702 -2.0899086 -2.9237518 2.0762951 2.812819 7.9947915 -0.6489327 3.2135208 -0.92785066 2.0540562 2.9741495 -10.927924 -1.5971915 -4.1719565 -2.599497 -8.907923 -3.83021 2.1718092 -6.895335 -0.28183064 4.3674636 3.041479 4.4631753 2.4474933 3.245368 -2.283726 1.0632703 10.912824 11.795226 4.700769 4.079507 3.2686067 5.1215863 1.7002882 -8.031959 -5.628499 -3.5173197 5.0167117 9.082339 -8.017493 1.2286452 -2.2976995 10.408835 4.369553 2.152084 -0.50641936 11.380705 -1.6384559 4.1315737 -9.583807 2.6287136 -2.9380102 6.659747 5.337793	2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside(1-) is a phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside, obtained by selective deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It is a conjugate base of a 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside.
3474584	0.13221295 0.21687585 0.09217775 -1.0185776 -1.6160674 -1.724251 0.11594515 0.4996649 0.20521858 0.8668735 1.2592576 -0.55452794 -0.1511037 -0.5277092 -0.102663316 -1.3789587 -0.23603809 -0.66502184 -1.0264258 0.23878224 -0.97999424 -1.6306967 -1.0942439 -0.913027 -0.42554283 -0.38829386 0.718611 1.0907613 -0.36076182 -1.3370557 -0.6938606 -1.3787708 0.16189183 0.73560655 0.7445239 0.7906843 -0.3093876 0.74297476 0.3724977 1.5127808 -0.38439304 0.5012448 0.24738836 -0.22879139 -0.29455233 0.89315796 0.4995134 -0.057786122 -0.61955786 0.57834226 1.931288 -0.48587438 0.9973139 1.6955283 1.2459753 0.24129269 0.41822955 -0.45097125 -0.6521107 -0.2344878 0.89688295 -0.27132848 -7.11754e-05 0.32491934 -1.2726616 0.81775856 1.2972485 0.11197667 0.22533675 -0.0784851 1.1465008 0.39118046 -1.9653695 -0.7666384 -1.0589837 -0.9077437 -1.4247389 -0.4202342 0.56699157 0.26753223 -0.8075924 -1.3497394 -1.1482702 0.36066496 0.656489 -0.69303215 -0.4720492 0.8085255 0.036802426 0.6521396 -0.47930878 0.4237469 -0.49197263 0.98103327 -0.9575265 0.69801384 1.428023 -0.37303922 -0.4337615 -0.68351793 0.8556323 -0.86140645 -1.0262696 -0.62874097 -0.94918215 -0.3029399 -0.705913 -0.6721436 0.2652309 0.44143432 -0.7058277 -0.12021279 -0.65196013 0.032584243 0.9553675 -0.22932047 0.44256806 0.06844485 0.5736161 0.91425073 1.0875401 -0.50773454 -0.028409854 -0.51799315 0.12767023 -0.91115063 1.6070454 1.1787881 0.11376206 0.5277967 0.7218047 0.31347117 -1.8729281 0.9785623 0.97188026 0.6312313 0.6743531 -0.09012212 2.7529948 1.055051 -0.3983063 -0.50727177 -0.8328177 1.0112412 1.701353 -1.9619465 -0.23186877 1.0329957 0.15511045 -0.0069462955 -0.35852236 0.018625021 -1.5867672 -0.36270246 1.0340424 -0.36158374 1.3284118 0.1979863 0.9290981 -0.048537187 -1.9768983 0.4381125 -0.5269114 -0.9628116 0.1341657 -1.7051847 1.280813 1.2309682 -1.9328145 0.34945184 0.7530661 1.254549 0.4882741 0.6744757 -0.08695269 -0.516306 1.3910655 2.1726775 0.44043028 -1.0655031 0.58545595 0.17477103 -1.3236934 0.4170313 -0.51796085 -0.32255718 -1.3717794 1.1043801 0.3884908 0.3063664 1.3062605 1.690212 0.63938534 0.2733891 -1.0800399 0.048825417 1.1620077 0.29428142 -0.0069785826 -0.17535028 -1.3786845 -0.49821377 0.48789507 2.0199828 -0.60619193 -0.11602351 1.117889 0.37491113 0.81921744 1.124607 -0.60167325 -0.14975078 -0.29123494 -0.15933406 1.1062376 -0.16273881 -0.8350524 -0.65378547 0.32449192 0.6270087 0.20230235 0.63413966 -1.3606398 0.78811514 -1.1043805 -0.1549207 0.57549167 0.38979197 -0.6881707 0.14378694 0.20021656 1.0703623 -0.8984086 -0.18456365 0.7109251 0.147872 0.37251055 -0.7637716 -0.5943849 -0.24979535 1.1000501 0.26256293 -0.51751 -0.40593502 0.39048663 -0.6167133 0.7587278 1.0288932 -0.7360246 -0.24475609 0.88799316 0.3836415 -0.16495055 0.47299308 -0.48312885 -0.10920872 0.51419616 -0.52754456 0.6030708 -0.54084337 0.58094233 -1.0300287 0.092898324 -0.14234345 -0.6153267 0.58966047 -0.08599402 0.6827702 1.2618723 -0.4585161 0.19602206 -0.01604534 1.5587989 2.4065316 0.8451463 -0.3303078 0.8269947 0.010027928 -0.34714496 0.094093524 -1.37595 0.25960925 -0.48813558 -0.41868022 1.0083001 -0.92571133 0.35222462 0.04637383 0.55261755 0.34130704 2.9556227 -0.0008448884 1.1183466 -0.97986627 -0.33270508 -1.7797529 -0.54321325 -0.04594247 1.74617 0.306102	Lithium acetate is an acetate salt comprising equal numbers of acetate and lithium ions. It is an organic lithium salt and an acetate salt. It contains an acetate.
440474	-1.0202943 2.9581263 -1.1644745 -2.731124 -0.8095796 -2.7258027 -2.554614 2.87579 1.5505333 0.7783768 2.259601 -4.067939 0.33188242 6.322621 2.3867962 -0.94966906 3.2410586 -0.49368972 -6.9174886 2.8423998 -2.4205413 -3.7185833 -0.95525914 -4.272802 -0.7403106 -0.38436085 0.87183636 4.619974 -2.2605486 -2.337616 0.33821768 -0.32865977 2.4619846 3.2316103 1.9588283 4.0070715 1.2533051 2.5629754 0.37254694 0.45878592 -1.7753525 0.44700918 -0.19804373 -3.4085515 -1.487181 0.42109177 3.3215728 -1.0215882 0.7595944 3.3614304 2.6886747 -1.1234841 1.7563801 3.206274 0.7656363 0.13068315 -1.7707396 -2.0741732 -1.9459863 -1.6042156 -0.9906329 -2.6592827 0.37345868 2.1496005 -1.9108293 0.45063657 0.20346099 2.175213 -0.7493214 1.6261307 1.4228323 0.122769445 -2.5571325 -1.6715891 -1.9019674 -1.0616727 -3.5609272 3.4534311 4.0794735 3.676372 -0.12650132 -2.5112174 1.0048426 0.9699894 0.008738581 0.043507323 0.25567618 0.27106708 3.9973276 -1.9179281 -2.24962 -1.3610734 0.87049985 0.043703582 0.2973695 1.2642953 1.7108613 0.8515791 -2.9656978 0.03559281 0.6292833 -3.3532217 -4.27982 -1.4301658 1.7246809 -0.2951197 -0.034914397 -0.10461427 0.42226955 -0.14891581 -1.284529 -0.06188918 -1.7448404 -2.7471187 2.6758327 -2.6256084 1.2645735 0.9276262 1.8922673 4.69452 2.7244446 0.17328902 -4.226644 -1.4840539 2.7736506 -2.9476054 5.0438304 1.385152 -0.88724947 1.7633097 2.8175368 1.7905488 -5.723457 1.7397028 6.3256316 2.4403777 0.39907706 -1.6934938 6.6675987 5.685224 -2.4842749 -0.9850709 -1.8283746 2.6478367 4.89034 -6.4055014 -2.0797892 2.350234 -4.6052556 1.384662 3.265038 -1.0769103 -7.849928 0.7493447 -0.7670393 0.04325962 4.964587 2.1556888 2.2286174 -3.8496768 -2.6473482 0.92239684 -2.4079647 -1.7631184 2.5100136 -3.9605606 6.441574 2.1838958 -1.4749751 -0.56004095 0.12718034 -0.33589175 4.5208893 -1.4079902 -0.16698427 -0.5175277 3.1386843 2.3401613 -0.75677276 0.2923758 2.3429239 -1.9861461 -3.3233178 -1.221451 2.6513104 -1.9322307 -2.3396394 1.8566624 0.03789883 0.47735563 4.4929943 1.6212478 0.16902511 -0.13903573 -2.3770306 -0.68271893 -0.34704912 -2.2687645 -0.050149053 -1.3153177 -0.059094526 -2.9585714 0.9693826 3.4157197 -1.8844807 1.0591207 1.6742857 -1.2423546 4.443344 3.2061758 -0.14141354 3.73958 1.2863305 1.1556447 2.5336547 0.07644963 -1.0287883 2.2516925 1.4157624 -1.475517 -0.5240229 -2.7515564 -4.344273 1.683322 -4.4151244 -1.3646859 2.8198845 -0.88582456 0.6701824 -3.36669 0.34625575 4.0843124 -0.62262833 -1.9357365 -0.24967586 0.6922917 -0.27491114 -0.38849297 0.47206682 -0.10471952 0.06412916 -2.5896683 -2.4676316 0.14438462 1.7535951 -1.5420599 2.3767254 1.3144016 -0.8931809 0.15988855 1.9804996 1.947807 1.3897296 -0.14754385 -1.9842535 -1.0986817 2.180191 -4.298932 0.93790066 -2.5357263 -0.74323857 -3.263913 -2.3968263 1.7501321 -2.9560647 0.2764156 0.9141472 0.7464093 0.2743195 1.1102407 1.6197275 1.0996032 1.7648561 4.688541 4.604814 -2.0308433 1.4595137 1.5308927 0.1739369 -0.39321977 -3.0744898 -1.551435 -1.5571806 1.7089808 3.2030435 -3.7859125 1.2827076 0.1392311 1.8862771 -0.3118037 2.32793 -0.18225616 3.5659041 -1.3919113 0.16178876 -3.8322442 1.3045882 0.4583455 1.3733823 2.117198	5-pyridoxic acid is a pyridinemonocarboxylic acid that is pyridine-3-carboxylic acid substituted by a hydroxy group at position 5, hydroxy methyl group at position 4 and a methyl group at position 6. It has a role as a human urinary metabolite. It is a monohydroxypyridine, a hydroxymethylpyridine, a member of methylpyridines and a pyridinemonocarboxylic acid. It derives from a nicotinic acid. It is a conjugate acid of a 5-pyridoxate.
440058	3.0606112 13.286377 0.11410943 1.1501911 2.7128031 -20.41379 -1.316389 6.2178264 10.723815 6.2375145 4.6798205 -8.199749 -7.2933397 13.24133 3.039817 -1.0145104 6.5785623 -2.7903695 -25.215096 12.190595 -8.738713 -13.324981 -12.355741 -3.7207286 -10.568798 1.8784838 -2.0103939 9.668433 -0.5739665 -7.465839 0.75064874 1.263193 2.9603143 8.454486 17.090452 0.5740576 0.28584558 7.6264434 -0.3145028 -5.346519 -9.792952 6.8486886 -1.6903996 -2.880928 -8.453307 -0.24983183 3.5279973 1.8624092 0.29926026 10.323967 11.059752 -4.295593 7.3949895 2.8797998 11.974421 -1.7499565 -3.8550472 1.5053145 -7.7591805 -4.473707 4.2141604 -5.674678 4.611913 9.246524 -6.0070763 -1.2295994 2.7288888 4.6834517 3.1372812 -4.416317 1.9458559 5.4457965 -14.373002 6.4905934 0.987952 -1.5436505 -15.365468 12.480792 2.1399171 4.5042195 -6.4735913 -8.692969 -1.1369606 2.807195 0.09446423 -2.3279457 10.983856 3.0970378 8.917122 -7.1493177 -2.454207 -3.8323696 3.2544944 0.9233789 -5.3195724 -0.98614824 9.963015 -1.7342472 3.469017 -3.5928361 6.983309 1.909993 -12.883466 -1.7992965 7.4593515 1.4895009 2.1375117 -1.5580794 2.2610462 10.444171 -10.479457 -1.4291463 -0.43876097 -1.74022 16.120255 -5.8981743 -2.131537 1.010567 11.639173 6.074828 10.451533 -0.3682701 -17.798422 -1.8697655 7.805635 -15.89736 18.694033 9.649474 -8.030881 12.2171545 2.7921336 4.6679034 -14.985963 13.694568 23.107174 2.2773528 9.842301 0.850495 13.150992 14.705625 -1.7039472 -2.2432735 1.3488512 5.7200828 20.85808 -5.5280275 -6.3624096 19.931381 -14.6804905 3.416095 12.932431 2.4265242 -17.051966 -0.068737395 -2.8985126 7.0337296 17.52968 12.247396 15.138847 -8.940389 -11.97299 -0.8853419 -16.075994 -2.3169112 3.0085883 -6.9531846 27.760393 7.6923056 -10.151457 -2.9610975 8.395486 7.6039715 9.570016 -3.9538438 -1.0671968 -2.0879242 14.724354 6.5659885 3.3652742 4.4696655 -6.116809 0.53028667 -7.7588577 -2.2546852 6.339542 -2.8814669 2.4417233 -7.370262 1.9312292 -4.880952 10.322303 5.1160555 3.9791775 0.23986307 -2.4155364 8.333606 2.3189504 -2.906264 -3.3317556 0.75127566 -2.7107859 -5.5257096 7.632976 12.131033 8.161701 3.8963714 -0.5808364 -3.9398334 5.2018504 9.092139 4.1146164 1.3908331 -5.7237267 3.2569642 -3.5145087 8.54512 0.8288346 4.7970753 4.798093 -5.331811 -3.847876 -11.972675 -2.8838665 5.730648 -6.302049 -9.881887 -8.404804 -1.7211288 4.424008 -2.755476 2.8953452 6.1696544 1.6793625 2.6150813 -5.1740284 -0.18317465 12.320253 -1.6262592 -7.1507964 -7.10081 -0.13283545 -4.320766 -4.6159387 -0.5515951 7.681888 -0.9791242 1.1380193 -5.610718 -0.48353627 -3.6555135 6.7510014 5.2305045 -0.10859507 3.8189652 4.443718 10.881266 -0.65498066 -15.038751 -5.956864 1.6261227 -6.7757497 -2.5718658 -1.9889148 1.2368804 2.8631208 -4.8581066 5.191108 1.5673991 4.7336516 0.30214316 0.7830483 4.1832647 4.9450893 -5.9146237 16.615803 9.97494 1.4631422 -10.642398 1.3874496 4.8242874 4.2137375 -8.511693 -2.5683033 0.83187604 5.5467477 -11.814947 -2.992151 -7.95028 7.4222813 -0.8908344 1.350349 -8.13778 15.758056 -4.8134336 2.1740978 -12.231234 -4.187115 0.06632908 3.405024 5.8709683	CDP-3,6-dideoxy-D-glucose is a CDP-sugar having 3,6-dideoxy-D-glucose as the sugar component. It derives from a CDP-D-glucose. It is a conjugate acid of a CDP-3,6-dideoxy-D-glucose(2-).
70680384	9.595768 21.63844 7.351574 -12.649508 8.897944 -26.686516 -5.400874 20.211107 1.1566149 15.073624 19.530924 -20.116674 -2.10661 4.3253956 3.8964062 -13.31376 2.2953465 3.0347273 -36.035324 10.812614 -25.823257 -20.89558 -17.364355 -25.768064 -17.971912 13.2865715 4.639329 22.001488 -12.343304 -18.181566 0.02699697 -6.2179775 0.8716602 19.152645 22.694681 12.282534 -0.52025384 28.999685 -2.870257 10.739888 -15.942708 -7.488678 -4.221377 -8.855989 -24.150385 0.83810574 5.788935 2.126919 -4.0505276 12.678399 26.849077 2.0944932 17.364307 13.659475 21.653606 -11.350371 5.2876153 -2.8688545 -8.442084 -13.953353 4.5056047 -20.435652 10.5315895 21.7056 2.8539302 -0.5274059 6.9770155 0.0022192039 6.6526155 0.61463135 -0.088663146 5.346344 -21.991957 12.332675 -3.851071 2.9982457 -17.763685 11.039886 6.781581 6.6810884 -14.265526 -12.249179 -0.7692673 12.006515 4.504641 -3.7487817 16.119383 10.981665 24.437756 -11.744522 -2.148686 4.571351 9.563489 1.5626478 -6.8299084 0.14267492 15.141305 -2.1236286 9.523208 9.663027 13.927744 12.61443 -13.959242 -2.3968883 -9.167915 0.7483469 1.6668768 0.36078554 10.106931 28.101469 -21.888765 -0.21095435 -17.433277 -3.11264 16.734806 -0.94224024 -3.5479693 2.933601 18.494406 19.224907 27.435766 0.46293575 -30.735905 -1.3381894 13.386479 -32.28852 32.446274 23.50074 -1.2201874 23.677929 21.581581 -5.605996 -19.656616 20.943327 28.243427 -0.9922495 11.302209 2.0712178 35.387615 12.753863 -6.511934 -5.6686797 3.8678086 19.980474 34.49952 -32.39125 -7.4715204 33.42014 -26.906239 4.0784097 17.23513 1.3383687 -26.60802 3.7214391 -9.753111 7.7160645 22.279247 27.739939 31.868856 -9.86064 -19.472075 4.1901407 -24.142326 -16.535894 14.928679 -10.769122 30.626245 17.755707 -20.919315 4.704544 9.61579 19.076826 9.669254 -6.8225 -0.5857803 -7.33024 32.87033 13.549423 -8.86939 -17.22723 2.6514792 0.5437429 -10.556478 -2.2880414 16.698254 4.026678 -4.7875643 -2.135402 8.746923 7.2204227 15.868935 22.535315 -1.2912225 -2.7966964 -8.41734 5.57449 2.5280604 1.8086953 0.9494416 -0.699399 -14.466743 -11.850683 13.394849 19.666346 4.5885234 -2.6947181 3.3508875 -2.7003782 13.400559 13.905462 -0.40474668 1.7941502 4.063054 -3.1144166 -1.7466089 9.615893 -10.191911 5.9609385 19.107883 -3.7861965 -5.132128 -3.83006 -11.687075 10.352436 -30.487627 -9.178767 -7.7392592 0.11404193 -4.454303 4.417947 -2.1050062 14.6523485 -9.807561 -10.123716 3.0948985 1.6580604 26.73093 -4.161953 -4.731609 -3.1825829 7.0283427 -2.905623 1.8310826 -9.450093 16.648699 2.261298 4.9105024 -8.281165 -6.724504 4.3491755 18.225143 7.0409045 5.002565 2.228872 -2.4154806 5.806111 9.415658 -24.649374 -9.991294 -6.818402 0.3624574 -12.324968 -2.299025 -7.125851 11.674538 -3.7293606 5.6192346 -2.0647779 15.987927 -8.441577 -3.7258823 2.8792183 14.275697 1.0975585 22.953344 12.720417 -3.9986923 -17.109024 6.3471503 -0.1606154 -1.6615831 -8.53936 -11.180519 -1.3740034 20.316153 -5.4457235 0.87024486 -7.671418 11.946301 -1.2708052 22.524042 2.9181678 18.93149 -7.016462 6.338427 -23.637562 1.102579 8.670418 9.16589 12.022599	3-hydroxyicosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-hydroxyicosanoyl-CoA. It is a 3-hydroxy fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyicosanoyl-CoA.
11038270	5.777531 10.391181 -3.1564317 -3.8886225 -7.276736 -8.727736 -8.217852 -0.14549074 5.6258636 8.727253 7.031747 -7.0749445 -2.6408525 18.194689 1.2291919 -2.157191 13.112811 -2.6652036 -17.858473 8.147006 -6.977644 -14.260022 -12.257073 -1.2595258 -12.353991 2.9719288 2.1399567 18.631226 -0.90009797 -7.2536993 3.5511374 -0.50749826 0.0041689426 9.222841 15.139122 0.8538789 -0.29701364 5.9111857 -8.311506 -2.560014 -6.629453 3.1997514 11.37506 -4.5496397 -2.4768453 -6.139155 3.889951 -2.1937351 -0.81272894 8.132275 8.595525 -6.4692736 7.177944 -0.48334923 3.9941926 7.96723 -0.282301 5.974865 -2.5972228 -0.09769778 7.324751 -8.054822 -5.5199685 13.667484 -4.125072 -3.4971542 5.4705915 9.5985565 2.2377763 -5.7536764 -4.5703216 2.9319544 -7.075508 -0.92719656 5.766805 -5.1001706 -5.8145957 14.701619 6.2313185 8.246108 -4.7006407 -2.9504998 1.746109 8.414828 2.0867264 -8.311987 6.5631084 -4.872304 15.880314 -9.096476 2.6980305 -1.8705559 -2.9898837 0.37619996 -5.2504864 6.337182 1.1633074 4.2989087 -4.2611046 -2.2772307 2.389445 -12.601846 -13.413793 0.414091 10.40994 6.4542155 -5.7337003 -7.337452 -6.371371 6.786278 -9.064399 2.780907 6.1781654 -3.2477307 12.290362 -7.342231 -2.0541906 -1.7963394 8.273388 10.115372 4.6687527 3.7971127 -7.2248783 -3.9007463 8.727214 -16.428162 13.599899 4.651951 -7.119143 11.181289 4.616957 2.3719115 -12.440754 3.2221947 17.703304 4.3320184 8.253758 5.6178083 11.521328 13.42666 -6.279284 -0.6294157 -1.1885097 5.3721824 3.880532 -7.1478457 -8.918269 8.110364 -8.010594 -1.429508 -0.35158116 -2.0782228 -13.17647 3.6285868 3.885414 -2.8429365 10.368091 6.134735 6.1896467 -7.033228 -9.820674 3.3281894 -7.9099984 -6.3650174 -9.258019 -2.4452972 16.2214 4.536979 -8.46862 -4.572302 -0.39597762 6.813097 3.8807242 -0.4738617 -5.6703615 -3.2186754 2.486537 11.467848 -1.4907659 5.3186355 -4.9066224 5.5207014 -11.902921 -0.68966126 3.946121 -1.6156294 -2.3163822 1.7837598 5.2933393 2.6892314 6.6097345 8.3856945 3.7017875 -4.1811285 3.6436632 2.8879466 7.73378 -0.9434565 3.6925876 5.4427047 4.2960243 -1.542763 5.4061227 12.450928 6.284425 6.4898305 3.827343 -3.606955 4.53283 6.423398 3.334103 -1.3846767 -5.891887 -8.614559 -0.49683583 4.0240607 2.2761147 -2.0546377 -0.6769597 0.36317572 3.506266 -10.8050995 -4.1910834 3.7499282 -1.738096 -10.1907 -3.525557 0.022374399 0.7101086 4.1351795 1.3304869 0.80902207 7.720045 -0.90322614 2.2394261 1.0944306 5.6018305 1.6902142 -2.900473 -10.014188 -6.4252534 -4.7896366 -9.139069 1.5789304 -0.85421157 -1.923601 -0.46105146 3.9670925 -2.7562199 -8.785504 6.083407 2.9346213 -3.5526338 5.2452326 0.99082494 7.540122 7.3657484 -5.769887 -0.6815927 3.2081268 -7.8076787 -0.42332408 -4.824046 2.035851 -6.9009037 -3.8430145 3.2326996 -3.0339398 5.06705 -0.92999285 -0.20567803 -2.6995952 -4.760716 7.7105274 10.988755 0.65132385 0.93373823 0.71200305 -1.347383 -5.6175656 -13.276317 -4.6873655 -0.6037081 5.0188622 4.539867 -10.441695 -16.471436 -1.2695447 14.852027 5.844234 1.1867359 -3.3712378 20.177692 -0.8373458 -4.3541894 -17.022017 3.8285897 -4.9037766 2.647471 8.371248	3alpha,6alpha-epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide is a withanolide that is 3,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 5 and 27 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 5beta-hydroxy steroid, a cyclic ether, an ergostanoid, a primary alcohol, a secondary alcohol and a withanolide.
441440	0.45277327 -0.40497327 0.18871373 -1.3740448 2.1298807 -1.9681814 -0.24359106 0.63693184 -1.7267056 1.1510646 2.4547882 -2.3279877 0.6340918 3.1691973 -0.21172552 -2.795736 -1.563968 -0.59042704 -4.8307076 0.8090345 -1.096781 -3.859167 -1.5391282 -1.197609 -1.8647425 2.7988067 0.004233759 3.2796466 -0.46981168 -4.164824 -1.6335508 -3.3280356 0.023588326 1.3728764 1.574999 2.5331674 -0.6090797 5.215294 0.8798704 3.5080879 -1.6028574 -1.4267237 -1.0894464 0.10747534 -3.9170368 2.0754898 1.8637666 -1.3562887 0.07242105 -0.860371 2.383035 -1.3226373 3.2354376 -0.067051366 2.8514013 -1.0301566 1.1717191 -0.6182334 -0.90252125 -1.689843 0.98517704 -2.177838 1.4828837 1.4173622 -0.5132132 1.4351267 0.6841027 -0.5108743 1.3224366 -3.0150743 0.36297786 1.572154 -2.0126555 0.4824319 0.0598934 0.5195801 -3.2116857 -0.17815977 0.3045664 2.4986947 -0.5852841 -0.9606352 -0.9531644 1.393812 0.26248187 -0.49557945 0.85223645 1.6895602 1.3612043 0.7867932 -2.4322834 1.4572966 1.7477117 -0.3075892 -1.719621 1.9541968 1.8163407 0.9439255 0.23553053 0.92217743 0.84276044 -0.42135257 0.30321887 -0.47138113 -4.2759347 0.7390989 -0.65522486 -3.0693245 2.3922975 3.0492468 -2.8960273 -0.24175477 -4.050625 -0.8718401 2.4525313 3.6942616 1.2570076 1.1330752 0.37201712 1.4847789 3.7284975 -1.3211954 -1.3438795 0.21669896 -0.41749406 -7.3042107 3.5873203 4.542488 0.024183638 2.2145095 2.0317676 -2.4508917 -1.7223158 -0.20471966 0.8078999 2.2012708 1.3418313 -0.56811 5.451623 0.3435853 -1.8588512 1.6931969 1.0487366 1.7142594 4.2252326 -3.2247937 0.59558094 2.4211168 -1.6308377 0.18514404 1.0744927 -0.54108906 -5.8800573 0.22768272 -1.3331437 1.5253757 0.46152413 1.8871865 4.4268847 -0.22809225 -2.334051 4.0847816 -1.2630082 -2.845977 2.734708 -2.306427 0.11256872 3.8274846 -0.13866052 2.6520655 2.873187 3.8224869 0.8819418 2.6421254 0.8424806 0.36969015 5.8830853 1.1218336 -1.9976809 -3.2286928 2.3311691 0.7675031 -2.2981656 -3.443921 2.518402 0.18450928 -4.800315 2.2343972 -0.81460273 2.0628543 5.1476927 4.624982 -0.30869132 -1.4025615 -0.7581532 -0.10363026 -0.094487175 2.649705 1.0477257 -0.19928432 -1.8821831 -0.5587278 0.26695463 -0.06359422 1.3458997 -0.0068482235 0.8692148 -0.26961565 2.050968 0.99603915 -1.4170911 0.323878 -0.56034416 -1.0894479 0.033490248 0.1472554 -1.432266 0.71298194 2.2084126 -0.3897372 0.10926813 1.9448022 -1.7917972 0.16895202 -3.171207 -1.9428365 -0.8703958 0.20123836 0.23453875 0.17513888 2.4053178 1.4430722 -1.5367663 -2.3050907 2.5718985 0.45140976 2.3519332 -1.0164541 -1.9364703 -0.015508473 -0.30741215 0.7182591 0.3654157 -0.9296343 1.1835852 -0.7249515 -0.3480483 1.7070147 -0.5224279 0.38872916 0.61257285 3.3709865 0.29561764 0.92623985 -0.19454117 -0.1670348 2.000514 -0.15515289 -0.9329768 -2.9140162 2.4478207 -2.2822373 -0.531476 -1.8489867 2.4875894 1.6573215 0.91877645 -2.0374146 2.2602084 -0.45556965 -2.2002146 0.64457583 3.8158524 3.3476915 1.6194601 0.91255856 0.8827332 0.28843117 -0.80348706 -2.7202978 -1.1430901 -0.46696645 -0.89044464 -0.08107218 1.4134045 0.53552705 2.1353168 -0.21280076 0.6006457 -0.28835583 4.9071674 2.3455794 1.8828019 -1.7186239 1.3395598 -3.4267056 -1.9553498 3.3202894 2.8536074 1.5204303	Beta-alanine betaine is a beta-alanine derivative arising from quaternisation of the nitrogen of beta-alanine with three methyl groups and removal of the proton attached to the carboxy group. It is an osmoprotective compound accumulated by most members of the highly stress-tolerant Plumbaginaceae family. It has a role as a plant metabolite. It is an amino-acid betaine and a beta-alanine derivative.
9919918	-4.831539 22.400093 13.295644 -0.26030916 2.4716117 -56.682713 5.5575266 -1.4009749 35.212555 10.90949 -3.2849174 -15.443571 -28.88458 23.689095 15.4718 -8.659012 15.147896 -22.638826 -68.99304 32.53461 -15.672372 -38.550518 -30.491611 -13.578651 -27.206236 7.294812 4.8381553 16.278547 4.7962737 -13.862736 5.981971 -3.6458573 8.80604 23.94327 49.862854 -2.7887328 -14.542876 27.943567 5.5586753 -1.1760182 -33.52034 8.532575 -6.7088337 3.7260404 -7.2075357 1.8263481 -3.1314042 20.101562 -2.4842877 58.678387 18.549585 -8.753123 27.339844 1.7374195 41.14874 1.3496037 -11.978739 25.415588 -11.354919 -5.646323 10.186405 -21.39974 0.115750074 15.840792 -14.821318 -3.2286303 9.494448 12.460937 -3.961257 -23.131178 1.3213357 13.343824 -22.579317 13.821754 2.3521023 -18.613733 -44.670647 33.686237 -4.7558904 5.780986 -20.985077 -19.48825 -13.514652 6.493481 13.5751505 -3.3372684 26.968075 7.883979 20.139187 -10.88164 -1.3840452 -2.959781 -2.2759922 4.9230194 -2.690845 -16.788967 22.328112 10.210479 0.4610991 -9.956376 25.767824 -1.5620651 -37.982555 -0.42402706 27.111118 13.822145 0.23361428 6.8117447 5.5436206 9.926388 -18.592457 19.152384 15.47097 -7.5474324 41.476868 -26.712843 -14.070297 11.979835 29.66745 22.20759 28.23015 9.769823 -35.06807 -9.677976 15.532553 -55.344234 41.921104 20.810305 -35.308304 20.727736 -1.5764136 9.140748 -29.913887 43.007732 60.519463 14.656822 17.134697 -9.481413 38.23047 37.42393 -25.678268 1.2654688 13.029632 10.225196 61.94843 -17.143038 -23.026876 43.58535 -35.41563 8.113432 27.856821 11.933191 -25.496918 8.700104 -1.9503149 19.594963 51.40895 28.084677 53.214684 -11.31867 -48.711678 3.5697114 -22.341787 -0.6558652 16.47352 -6.4692883 80.650795 18.66935 -26.97831 -1.0652871 21.6548 30.44312 22.458624 -9.349418 -8.979718 4.177616 32.329563 31.168213 -6.9000463 -2.762511 -31.956367 7.2936225 -27.22155 -0.8999598 3.144816 -11.913365 12.348189 -25.113476 9.182442 -4.2548714 16.790169 15.094577 5.0621686 20.624815 1.6045822 22.558447 3.6573472 2.1703622 4.993769 6.3586326 5.662344 -2.6716268 15.887219 36.846188 17.04714 -3.0185797 -9.989076 1.788407 -1.4623182 24.451355 6.1426735 -6.698964 -23.90805 -12.253704 -16.092922 22.06542 -4.973076 2.0165622 13.716998 -20.217503 -8.122666 -7.252002 1.6728861 26.721064 -10.186638 -29.391973 -27.435705 6.415621 15.912828 11.090271 2.040368 7.3628073 10.810396 6.796127 -8.196687 2.5148249 33.546265 -1.8484286 -38.45438 -16.739588 -11.631549 -6.8038797 -2.2422605 -4.2514167 24.752928 8.519425 3.3498096 -20.358547 -6.179915 -5.7667656 8.436654 8.761869 -19.922447 15.223876 21.762033 24.794146 -1.4446267 -42.65345 -20.28371 11.3474455 -22.443094 -17.880627 9.224417 -1.7755623 5.930062 -13.252497 20.887625 13.254809 25.711414 -3.8868833 3.1467056 3.0215209 1.029974 0.79037243 44.44572 41.877647 -2.4027445 -19.871704 19.716812 17.18693 5.121897 -11.0347595 3.7200768 -0.82478756 28.11254 -24.883759 -17.766783 -13.399378 34.429886 10.500803 9.268199 -14.06786 48.300255 -2.4945347 13.702032 -38.341057 -5.5823245 -11.592638 22.763786 10.054076	Alpha-maltoheptaose is a maltoheptaose heptasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.
91462	0.74041677 3.5355604 -1.5070412 -0.742385 0.39455163 -1.0893235 -4.1879773 0.6044414 -3.2244272 1.5740979 1.5955474 -1.7885789 0.25884098 3.175391 0.5990832 1.3756045 1.8632762 1.5395887 -2.319519 2.4767575 -3.5915253 0.39097014 -1.1862754 -2.48946 -1.4318558 1.5628967 -0.7890625 3.8999102 -0.83042616 -0.5448456 0.58402455 0.738079 2.212614 1.9781703 1.101547 -0.14161369 1.7859133 -0.42908648 -0.49287903 -0.55747914 -2.6262221 1.4562075 2.557557 -0.22977816 -0.6482572 -1.5212641 3.0854146 -2.0203738 -0.82169795 0.5464936 2.1263163 -0.47381878 1.8360418 -0.1435679 -1.195458 1.201566 -0.8002638 -0.21048614 -3.412138 -0.19258806 0.5958619 -0.94105846 0.07455698 2.7282875 -0.060123608 -0.13173337 -1.1041586 1.1718208 0.58732045 -1.1368322 -1.589567 3.5777493 -0.8950619 -1.9751929 0.6747849 -0.89425033 -2.358295 3.9880452 3.2070723 2.365462 0.8588421 -1.4352299 1.5214305 1.4720086 0.2772627 -1.6845642 2.19083 -2.4533901 5.9036856 -2.044203 -0.84962845 -3.4742389 -1.3671005 1.0466676 -1.509586 2.6121073 -2.430575 0.36016035 -2.4479468 -1.0112453 -0.5516494 -3.825776 -3.163083 -2.0551953 4.100144 0.5611291 -1.4723006 -2.4764268 -0.95709497 2.5856044 -1.3460613 -2.3510652 -0.5505509 -1.1299903 4.499595 -3.7409203 1.826884 0.9091591 2.2183452 2.5657473 0.08204344 -0.42666632 -4.099698 -1.1235024 5.3396163 -4.6938605 4.7578135 2.2346625 1.4013798 2.0874612 2.0674715 1.0200006 -5.2004046 2.288332 5.183375 1.9517977 1.0116751 -2.3258116 1.091604 3.4618006 -0.05105175 -0.1259048 1.3964828 3.7582626 2.9909332 -2.961685 -0.6935183 2.432402 -3.7027743 1.6634474 2.303996 -0.3807556 -5.0679336 -0.4498731 -0.6733065 -1.7123389 2.7838728 -0.26833603 1.2267722 -4.780093 -0.71604764 0.12613973 -4.6546025 -1.5730036 -0.40136608 -3.2445552 5.2964396 1.2701136 -0.4398276 -2.50955 -3.015769 -1.6608135 3.912182 -1.3363762 1.1781068 -2.1378026 -0.84015834 0.97850865 -1.678011 1.3167903 2.1551533 0.18267342 -2.86577 -0.8916102 4.4288683 -1.4297628 -1.0612909 0.15810473 -1.2808374 0.07178811 5.8606873 0.54893476 1.4794836 -1.9923872 -2.9534905 -0.9028532 1.0379941 -1.1878763 -0.608647 -0.27929935 3.4875002 -3.8121603 1.6514547 2.0872173 0.8937164 3.3086505 0.14309335 0.31087908 1.9092845 3.741917 1.2339623 2.350426 1.3005613 1.401647 3.4776955 1.323957 -0.08843206 -0.9645184 -2.3215394 -0.47904962 3.920913 -6.0428667 -3.137931 -2.9217997 -2.0982687 -1.436215 1.761825 -2.5110745 -0.11597991 -0.97015446 -2.2358017 2.120019 2.6351101 -0.46275774 -0.37628534 1.7567906 -1.3914635 1.496313 1.4222394 -0.8410369 -0.10907677 -4.4112678 -3.9054048 1.0265584 -1.1783378 -1.0061008 2.9630806 1.548027 -2.050258 0.38009432 2.2820942 2.911347 2.0767834 -0.091450244 -2.656275 2.5925102 3.4624748 -4.6174717 -0.4385851 -2.2730098 -3.751399 0.47089905 -3.0556002 1.8379242 -5.0765796 -1.8352848 -2.1356337 -0.76620114 2.2783482 3.395135 0.15325998 -0.55932766 0.099755675 3.4653034 5.3607807 -3.870456 0.45291907 0.14270642 -2.1657836 -1.1407121 -3.8328998 -4.2844424 -2.803644 2.9164007 1.7020127 -3.9757888 0.050778985 -1.9414258 2.1760945 -0.6960041 0.98761857 -0.4100663 3.50992 -0.5606209 0.48590106 -2.8648612 1.165788 -1.324241 -0.3547749 1.9405495	Nornicotine is a pyridine alkaloid that is nicotine lacking the methyl group on the pyrrolidine nitrogen. It has a role as a metabolite and a nicotinic acetylcholine receptor agonist. It is a pyridine alkaloid and a pyrrolidine alkaloid. It derives from a hydride of a nicotine.
135494223	-1.8847492 6.3355002 -1.2095144 -4.2990193 0.8901051 -8.638584 -10.633287 0.6697459 -5.053447 3.7614584 14.890721 -11.1952915 5.57591 15.116515 8.98503 -1.0979873 4.93764 2.1860497 -14.469122 8.591274 -3.9613209 -3.4800603 2.3494575 -9.559094 -2.408736 -1.367662 1.6068918 12.756319 -3.948463 -3.4201307 1.5137162 -1.1425592 5.052845 5.236215 4.317645 5.4739656 4.5747857 2.3444006 2.2532616 -2.8705301 -0.48397717 2.4141767 -1.5228093 -8.108742 3.7894497 -4.3549933 9.89299 -6.8878927 2.0313573 3.0373986 8.2809305 -1.0996103 1.8476291 3.1125827 -2.3409977 0.23715807 -7.038522 -2.924843 -2.2841563 -2.0712237 -4.848931 -0.1698181 -3.4270082 5.068624 0.49052024 -1.4309479 -0.5290842 -0.074476674 0.27304947 -0.018606618 4.085979 0.07249056 -3.075526 0.5206694 -3.9328718 -3.6722472 -10.578061 12.953913 10.532296 11.172027 2.4343839 -4.22126 1.0385988 0.3626145 -0.6988722 -1.4663188 -5.0599146 -5.467388 11.931132 -5.341159 -3.1444824 -7.7835584 3.4844613 -0.48015207 2.729374 0.6002344 2.4749067 -0.5677111 -6.9720516 0.74990547 1.6068072 -7.947735 -7.0373726 -2.5506043 3.3432229 3.93784 0.94956625 -7.9775267 3.9196029 0.23902947 -3.419617 -3.951285 -6.8783426 -5.051563 8.417502 -3.91492 2.7021794 2.8338602 1.9563047 7.6469936 6.342856 -2.3806415 -3.8386774 -1.6647023 11.255668 -11.194376 7.643459 6.1651387 -4.9592853 2.8115473 2.9236622 -0.23742333 -10.911406 -1.5303379 10.189636 6.0314927 -2.0977564 -7.32438 4.1524296 10.081104 -3.4642532 0.9312502 -1.0121511 3.6965733 10.332338 -10.91337 -4.157601 1.5985899 -7.3604307 2.0551546 8.535935 -3.7223413 -16.633009 4.271631 -2.1169355 2.1167974 3.305186 0.33905345 2.6259263 -9.95803 -3.4731398 1.4180315 -1.234447 -2.6885345 12.750865 -2.5537524 9.008142 8.031701 -2.3405654 -4.133876 -0.0222307 2.9726884 6.2605844 -1.6253558 3.0526354 -0.9738835 5.1597533 -0.3842929 -4.9388375 3.3471718 7.0008364 -3.2664037 -8.763822 -5.8058004 5.145037 -3.8529344 -9.075959 1.8081278 -2.1661625 0.10850644 7.0711503 -0.9988192 2.1659286 -1.5785267 -3.4874845 1.4935675 6.7720723 -4.2353573 1.7277427 -0.8581783 5.835283 -7.2776256 3.315008 2.4943597 -0.24453542 0.8040692 -1.3514509 -5.051791 8.684164 1.8586658 -2.289826 9.668641 4.70084 -1.0793829 7.1592584 0.6763062 0.5105902 3.6267054 -1.1041325 -3.5356598 4.353174 -9.189361 -9.72394 -1.9253373 -7.530817 -0.05230318 7.5487504 -3.6910083 1.9300061 -4.6700025 3.3876576 13.044776 3.1898513 -5.3524623 -3.8662782 -1.1730427 -4.410292 0.6157625 -0.41145808 -3.0239012 -0.054442585 -6.244272 -1.9842702 -1.3003888 1.1739758 0.42295793 1.0203412 0.27599314 -3.2603652 3.5413334 0.6747989 7.291835 5.2103596 0.092382856 -4.5383463 -2.0173187 4.0653276 -5.9046903 -0.08650779 -7.5015354 -0.92179763 -7.604364 -10.047772 3.2745712 -9.688655 2.0856729 0.22797006 1.1098461 1.1220229 5.442795 1.6589792 -5.1215944 0.54949313 9.623907 7.558968 -4.132452 6.1262374 9.2203455 4.203637 -1.6379353 -11.729305 -5.909951 -7.194959 9.467197 7.0086346 -4.6941624 6.204876 -0.5093411 6.2945466 1.955135 -0.830297 2.2302973 6.837005 -1.7315505 3.2049568 -3.8207786 1.7176409 -0.2765807 2.4936275 5.8073144	Hydrazinocurcumin is a pyrazole obtained by cyclocodensation of the two carbonyl groups of curcumin with hydrazine. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor, an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an angiogenesis modulating agent. It is a member of pyrazoles, a polyphenol, an aromatic ether and an olefinic compound. It derives from a curcumin.
86289231	-0.52571636 2.9404464 -1.1454511 -1.9248781 0.06841654 -4.9883394 -1.5069644 2.5314322 -1.6074606 0.8519856 1.0642298 -5.2412887 -0.8750515 -0.7310659 -2.1435876 -0.4988862 -1.2715168 -0.5677959 -6.064034 2.1302037 -3.536683 -3.7268164 -1.8784332 -3.999239 -1.0087945 2.3614979 0.012464404 1.6134452 -1.6169933 -3.5639243 0.5062743 -1.6051823 0.6715837 3.4427822 2.4246771 2.1109722 -2.6302526 3.2520354 -0.83409256 3.4544468 -1.8592824 -0.93100655 -1.195528 -0.7453482 -4.449875 0.86752397 -1.292482 2.4217353 -1.6103837 3.324733 1.6712292 1.1000292 0.3124411 1.8705089 1.6347054 -0.44082373 2.1744242 0.4918077 -0.22560856 -3.057114 -1.3281732 -3.1778336 4.256984 4.363785 -1.8915457 1.6056067 2.4045844 1.5023475 -1.1273187 1.3004612 1.3048878 2.7020578 -3.4231744 0.29216552 -2.1860704 -0.3882724 -1.5586821 1.8597666 0.8956815 3.1839812 -3.791669 -1.8109403 -0.34521246 3.3975456 1.8707192 -2.8949072 1.0004762 2.4486718 4.5697927 -0.12808447 -0.824984 -0.49709827 -0.9018559 1.5332844 -0.59216803 1.8369722 -0.23356993 -0.47323412 -1.1468554 1.6481564 2.5397341 1.6417826 -1.8800229 -2.022862 -0.26430187 -1.5462712 -0.99186885 1.725831 -0.38850638 1.5320072 -1.6215173 -1.6932307 -3.239546 -0.19747132 1.7497832 -1.8876374 0.5747525 1.894244 2.1850824 3.358059 1.4772471 1.3427556 -4.596665 0.10365097 -0.28961593 -2.049416 3.9079783 4.9016433 -1.4877245 0.36857957 4.375773 0.43158042 -1.9096696 2.4781473 3.9287875 -1.235014 -1.1485844 0.7067505 7.1222277 -0.5048716 -1.2652292 -0.27270135 0.7581167 2.7537446 5.173391 -5.32969 -2.532432 4.1599126 -3.0513897 1.1480597 1.4992111 0.036075294 -3.3664975 1.5882802 -0.27930537 2.018334 5.039429 3.1634023 3.5794172 -0.84018713 -3.0831227 -0.038222402 -1.8611062 -2.8804405 0.9437107 -2.064312 5.5451517 1.6664777 -0.9457046 0.9350963 -0.28624076 3.1076372 1.4289855 -0.65564036 -0.81443524 -0.9003135 6.775386 3.6852343 -4.6601386 -6.0556297 1.1734011 -1.6182344 -3.6997435 0.06544249 4.246155 2.3671994 -0.18809879 -0.83829236 3.2182043 2.4696093 3.7190495 3.8275802 0.45264366 -2.2967017 -0.99959457 1.6684015 0.7888578 2.3248694 0.7960225 -1.5611157 -2.7989204 -0.24682379 1.9523171 1.2488283 1.3491153 -1.3254799 0.4283165 0.45816615 1.5792232 0.95203 1.1864823 0.16080655 0.07664417 -0.28355134 0.7906027 1.48782 -2.860737 -0.5582772 2.9325125 -0.8627696 -1.0227011 0.76509166 -1.3282393 2.621858 -6.4762897 -0.5436419 -3.5907836 0.9095436 -3.0653229 2.8283541 0.07758458 2.4920716 -3.1177173 -0.69690937 1.3398423 0.46118453 3.1742816 -0.00660995 -1.0975769 -0.8884178 -0.5149561 0.014637008 0.6969883 0.5721968 2.4541209 -1.2829658 -1.0937114 -1.2075311 -1.5947205 1.0405536 3.5730011 0.870752 -0.9901897 2.7874808 -0.5602237 -0.23986603 2.1441023 -3.7909293 -0.071792655 0.76704013 0.8258581 -2.6139596 -0.0706123 -0.60335076 2.3186557 0.35536152 3.0488636 -0.041960903 3.0349963 -1.963205 -1.1134374 0.34924984 0.16423456 0.34013182 3.7187095 2.3305504 -0.9144039 -2.1460683 -0.14924651 -0.58904517 -1.6124656 -1.7163396 0.5327513 -0.20241901 4.5680304 -1.5798357 0.13286215 1.0095179 2.1259346 0.0049580485 4.398901 -1.7173976 3.4070282 -2.8912053 -0.91235447 -4.8777485 -0.015073761 0.44386965 1.5383861 2.3943815	(3S)-3-hydroxy-L-lysine is a L-lysine derivative that is L-lysine substituted at position 3 by a hydroxy group (the 3S-erythro-stereoisomer). It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a (3S)-3-hydroxy-L-lysine(1+).
440750	-2.5476286 3.1238308 -1.2625905 -1.0683941 0.68794376 -6.756202 -2.190403 2.1776469 -1.8403409 0.5842635 2.7746646 -4.7072434 2.1676214 5.0140157 3.3273618 -0.1578773 2.2882779 1.4410855 -8.280298 4.5703554 -4.1226497 -4.582545 -0.057755753 -5.274392 -0.26181847 -0.025555879 0.47979623 4.5323596 -3.031608 -2.2707162 -1.7602409 -2.1744301 2.6886313 2.0396361 0.704358 3.2518156 0.8400015 2.9134567 -0.8550789 2.4169877 -1.275404 0.39220762 0.38387853 -2.8080544 -1.6517606 -1.0200351 3.8902774 0.08583678 -0.49040538 4.47959 3.4628878 1.5851271 2.0566409 2.8690562 0.22968484 -0.91193 -2.367222 -2.198134 -2.0199761 -1.1491401 -3.2728732 -1.2901267 0.933748 1.3828442 -2.1082587 1.3653347 -0.1514697 0.09208545 -0.65173274 1.4089682 1.4965564 3.2806919 -1.1765932 -0.085592926 -1.8650359 -1.195201 -3.8411896 3.2551565 3.7217107 5.7162123 0.4334215 -1.6313617 0.31715667 0.9841091 -0.5373271 -1.2131758 1.8626513 0.042401195 4.7716637 -0.9604269 -0.38157278 -2.3060708 -1.1483979 0.9127171 0.5769229 1.3758452 -0.42447698 0.2482282 -6.5768213 -0.4405308 -0.27622923 -1.8655763 -5.531897 -3.7842772 3.516765 -0.85458386 0.023776442 -1.9759804 0.34098622 0.95840394 -1.0318525 -4.676802 -2.7625432 -0.21363458 4.077251 -3.6494718 3.5237753 1.1145233 1.9612435 5.7489066 1.8850994 0.067690626 -4.962409 -0.7350809 4.9750175 -4.1407995 3.5778742 5.5627127 -0.33163875 1.9256258 5.7112126 0.3884731 -6.298205 1.1245252 7.1293597 2.2564275 -1.8132104 -4.202979 5.0771613 4.6156874 -3.2780056 -0.21099499 -0.044542104 4.7451677 8.393538 -6.382201 -0.7867365 0.4878933 -4.9435873 2.567996 4.6503954 -1.1834097 -10.14388 1.029366 -0.73851454 0.7383198 5.755264 1.0241212 1.9810554 -4.73377 -2.2929704 1.3637806 -1.2055292 -4.5706263 3.6478765 -3.9275537 6.9547534 2.0251884 -1.4601483 -1.8230938 -2.3430128 2.1521466 4.1147223 -1.8067037 1.287336 -1.9830455 4.535971 2.1718075 -3.6248507 -2.7948906 6.1446857 -2.2623463 -4.9533796 -0.38853416 5.2445807 -0.8048813 -4.9536343 1.9777155 0.14072254 1.5717667 7.0522447 1.4490869 0.4581305 -1.7876648 -3.9988358 0.97244143 3.0894854 -0.26844552 -1.5249202 -2.917171 0.321515 -6.169466 2.6792598 0.452051 -0.6776353 0.10389705 0.6708594 -0.48994923 4.9368477 3.0384226 0.4303916 4.790531 0.5734455 -0.41054147 4.453133 0.7701491 -3.9284563 1.3206991 0.5118558 -3.0498466 -0.05490434 -2.7460458 -3.6191235 -0.32231644 -6.822496 -0.027510673 1.3269813 -0.74193114 0.29644907 -1.023691 1.1794733 5.044022 0.8718823 -1.5948486 -1.2106297 -0.699713 0.19957314 0.5260951 -0.10815689 -0.8434846 1.3145963 -2.8093112 -1.961194 -0.49185088 1.8783116 -2.6208797 0.59490234 -0.006582737 -2.3673365 2.7303495 2.5896404 4.337784 -0.19636253 1.6872683 -4.5324326 -0.6440158 3.2715156 -5.2653265 0.9119267 -2.5730395 0.015200488 -3.4336185 -3.691752 1.3484155 -4.969406 0.04756415 1.814234 0.35147518 1.5852113 0.04519236 1.6445503 -0.5467324 -0.652846 7.0894847 7.557707 -1.3534385 2.317772 1.8537968 -0.62104166 -1.8440588 -3.9624994 -4.4091387 -3.4077199 4.3163424 4.48484 -4.0213537 2.1279998 0.2610004 4.919337 -0.27518082 3.2819922 0.19039133 5.259257 -3.2805195 0.11812478 -2.4416072 0.87515134 -1.0222563 2.9431148 2.1244934	3-(6-hydroxyindol-3-yl)lactic acid is 2-hydroxy monocarboxylic acid consisting of lactic acid having a 6-hydroxyindol-3-yl group at the 3-position. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(6-hydroxyindol-3-yl)lactate.
9800	0.13066044 11.402237 -3.1797223 -4.884738 1.7767597 -8.954315 -18.28552 2.5708199 -7.475738 4.1439924 12.983254 -13.435003 -1.6638402 18.819712 5.418037 -0.8623523 9.086676 5.120448 -14.759697 10.305005 -5.0900784 1.1291469 -3.5151417 -13.719655 -1.0819412 0.028995201 -2.6676927 17.76148 -6.702979 -7.727154 0.85547364 -2.6734657 3.9390125 8.880244 0.46122894 5.1800785 3.2055604 7.882507 -3.4596927 -3.6894243 -5.993653 0.1427326 5.521566 -7.107488 -0.7612014 -5.877489 11.649948 -12.0294285 2.6145322 0.6894116 9.699098 -2.504383 7.410126 1.3362654 -5.1271772 0.66635686 -6.685592 -6.9602275 -8.733948 -3.6565773 -0.56919616 -2.9917855 -5.4124165 10.568665 0.6577669 -1.4968199 -1.5960901 -2.8375578 0.35476384 5.9035935 2.988701 1.3133214 -1.228607 1.5690844 -3.888577 -3.7958534 -5.811807 17.639395 14.430284 14.660915 -0.5523785 -9.223661 0.6853782 3.4683726 1.3582231 -4.890498 0.042002887 -0.9522395 22.029226 -5.989862 -4.48782 -6.664848 0.7733877 1.403512 -0.5841772 6.990332 -4.150251 -0.4126668 -6.064567 4.7995377 -1.724332 -10.0683565 -10.198544 -3.721822 -0.65237015 6.768702 1.5927169 -11.689208 1.5392976 9.745825 -3.712135 -5.2359676 -11.219839 -3.9048917 14.015993 -5.3900576 1.2212498 4.265984 0.48679835 9.696001 4.7683105 -3.3519993 -7.4923105 2.676156 11.751774 -17.147348 13.831697 10.701599 0.7351824 7.8770423 8.764798 -4.3157907 -18.441084 9.39674 13.806508 6.670713 -1.313088 -1.7425725 4.8820424 8.433988 -8.409269 1.9064319 2.1072612 3.0789132 16.395699 -12.186437 -7.2288527 9.115043 -9.464035 5.2199736 13.219779 -6.746125 -12.539422 1.8917747 -4.663038 3.6430027 6.742895 2.8921309 7.8812366 -9.036449 -7.2467437 -2.5999644 -14.770779 -5.5941706 8.338175 -8.500604 19.449387 11.513875 -5.5463586 -1.6502922 1.9216409 0.31914854 10.3514185 -2.6986163 6.649988 -5.2775974 7.3688946 5.3439794 -14.707661 -1.2271086 11.513658 2.3115044 -8.7734785 -5.066053 8.0493555 -0.88980865 -9.311193 9.331347 -3.2485316 3.9626517 13.110193 -2.845918 2.6866543 -1.7363688 -8.72789 -2.1091018 1.6513846 -3.4224815 1.0853194 1.3661546 6.4459257 -11.659174 2.773428 1.9783821 4.5839353 2.6231167 0.057492983 -3.9398215 4.8259225 5.82682 -2.5545764 6.8996997 4.4080377 -0.0032555312 9.213825 0.61923 -2.4002373 1.3047361 -3.0387936 -1.0850433 11.843352 -13.757585 -11.278482 -7.6329803 -14.33917 -3.1642249 7.3477316 -7.098611 2.989832 -3.439388 5.7585483 12.0893135 2.974359 -4.4575233 -1.5883172 2.740959 -1.578256 2.8748095 -1.7852178 -0.9306347 2.6235538 -12.385225 -8.16765 -0.114485234 -3.6057487 -2.6523824 9.032442 2.2590685 -8.604595 5.3298697 7.637461 11.72651 13.623814 -3.5041165 -8.818769 -1.391304 4.6973195 -7.495156 -0.8239877 -13.991428 -0.68413675 -5.7681007 -9.186876 5.746276 -7.4669223 -2.358273 -7.0628886 -0.14992434 2.5278797 6.9855623 0.084736854 -7.0416 1.3946853 13.998083 19.639183 -6.519814 -0.08949663 4.6339726 -4.386827 -3.3191721 -17.491106 -9.466904 -12.809832 6.772878 8.241748 -3.080318 9.419098 -2.300286 6.1837635 -1.3507825 2.0270898 3.626691 15.475446 -7.6660404 8.108412 -7.425145 0.6640083 1.5248997 3.2074726 8.58929	Metofenazate is a phenothiazine derivative having a chloro subsitituent at the 2-position and a 4-substituted 3-(piperazin-1-yl)propyl group at the N-10 position. It is a N-alkylpiperazine, an organochlorine compound and a member of phenothiazines.
16132265	-1.3087554 65.70069 7.129831 -119.64645 8.6891575 -122.77808 -36.11466 53.24732 -67.515816 21.872791 62.871826 -94.761765 5.405907 -31.7568 -10.664576 -57.66781 4.5186152 -2.5385716 -91.43867 58.12789 -103.546196 -55.863052 -51.48844 -105.02051 -37.145153 34.564247 67.42387 69.56169 -56.301598 -91.21492 2.8632767 -46.32711 3.6150384 83.38131 38.307877 55.93519 -0.51071376 60.313507 1.3034328 109.7022 -43.100742 -13.589336 -7.171011 -7.167025 -124.21217 -15.730422 18.588093 23.756186 -36.26402 82.9482 79.27263 38.350094 13.238135 54.84574 56.664417 -18.731764 54.402966 11.020437 -22.523531 -29.916317 -3.0133522 -43.545174 83.91537 48.311775 -67.67242 52.69737 49.2386 32.489037 1.7422683 16.902811 3.4435833 78.81221 -94.159355 8.991089 -51.71458 -8.113776 -65.41161 0.6180538 29.030878 96.41242 -102.055565 -67.47449 -41.458336 83.75404 63.490063 -54.931477 13.992462 51.157944 94.4405 -5.4508753 -8.760766 -2.5645628 -22.425447 65.26274 -11.332458 19.419365 -1.1058547 -15.100776 -67.71608 35.26021 21.68774 20.235926 -69.971405 -55.94552 16.916048 -38.76443 -39.50858 -17.552607 -9.928197 97.65781 -85.386986 -63.803677 -77.51856 26.723686 45.127525 -51.22752 35.65135 68.38833 29.92035 89.299255 44.78058 -11.187127 -66.613815 -5.811733 75.46653 -112.14228 132.92831 133.99348 0.38060492 49.378117 142.65866 9.249033 -97.68059 101.08143 87.89167 -24.105268 -36.318382 -27.240261 147.42192 11.959625 -21.55763 -45.367203 40.02321 91.5865 122.53049 -137.04543 -25.630934 74.15953 -102.37619 5.0108204 53.172935 -15.012409 -64.13645 34.16513 -26.80875 -11.064503 88.860054 46.638966 94.44442 -62.282387 -123.83236 -4.59862 -66.46825 -90.21961 39.46882 -94.30812 154.09117 52.530914 -66.54555 -1.6865383 -45.43439 54.17398 42.312214 12.025819 2.9086075 -57.0558 136.38144 119.92011 -152.45277 -153.06937 102.11469 -21.12487 -61.91817 51.84399 86.9172 39.722473 -41.586895 23.70625 36.108086 81.82375 118.97526 76.85391 23.867313 -63.223686 -56.63459 9.172805 46.781605 40.639614 25.14186 -19.000406 -44.42698 -81.68099 31.62708 71.94174 -12.953424 -26.341633 69.864944 49.94717 62.456062 70.56994 17.079426 20.88653 17.553635 -22.034449 47.648228 51.09145 -101.306404 -5.8105354 35.376938 2.5989509 26.889835 16.01644 -70.866234 20.526644 -121.96285 11.652667 -17.131191 24.784344 -80.30077 56.807278 -5.3630686 30.45791 -97.48973 -42.03304 35.262024 42.811825 56.690704 5.2250276 -7.6288934 18.642572 54.475124 -2.775694 -24.495249 -16.506874 25.054966 -53.85917 5.065735 -10.667437 -69.40588 47.088135 112.23389 55.884125 7.87042 45.50312 -54.71959 9.190707 106.72913 -58.633926 29.016006 -35.784306 16.563438 -78.62065 -38.29043 7.744164 4.191902 5.2442837 31.9477 54.969734 89.897995 -34.097057 -28.845535 0.68877876 39.83369 75.9691 115.48525 -39.836803 -13.875773 13.511566 -44.732838 -19.536375 -79.40147 -12.301965 -22.191776 44.853554 92.37288 -11.906591 15.558158 10.363082 56.141285 -31.946613 129.26025 -16.28348 82.01139 -45.91336 -21.38766 -95.63525 22.20157 -0.57182574 61.832497 47.79023	Corticotropin is a polypeptide hormone produced and secreted by the pituitary gland comprising 39 amino acid residues coupled in a linear sequence. The N-terminal 24-amino acid segment is identical in all species and contains the adrenocorticotrophic activity. Corticotropin stimulates the cortex of the adrenal gland and boosts the synthesis of corticosteroids, mainly glucocorticoids but also sex steroids (androgens). It is used in the treatment of certain neurological disorders such as infantile spasms and multiple sclerosis, and diagnostically to investigate adrenocortical insufficiency. It has a role as a diagnostic agent. It is a polypeptide, a peptide hormone and a biomacromolecule.
71464515	2.190923 11.320963 1.2005478 -2.2384222 4.35522 -15.472234 -5.534354 7.5408244 7.44113 5.592328 5.475931 -10.836983 -3.7602224 7.711941 3.9450784 -3.451657 2.2102542 -2.5351977 -19.302849 6.5262246 -7.904667 -7.5443583 -11.630251 -3.9300747 -8.038547 1.1911945 -2.7132578 6.6064277 -0.4690161 -9.043689 2.1414149 1.211303 2.4450684 4.66477 11.794102 -0.35198602 -0.46378803 7.727205 4.0986366 -2.5104825 -8.149746 3.132778 -2.7522445 -2.9413378 -7.3098903 -0.4076228 2.2538283 1.2931304 -0.12343423 5.375077 9.009807 -3.1764507 5.4333906 4.4410176 8.203857 -2.7180781 -1.3392138 -2.920546 -5.96021 -5.5155478 1.1526053 -4.2823586 3.3895206 2.912859 -5.5282936 1.0209157 2.5293512 2.1437285 0.51633906 2.063898 0.94519067 2.0879078 -9.390858 1.4326828 -1.7975359 0.7169508 -9.600914 6.933998 2.5804684 5.344739 -2.824729 -5.6204624 -0.67998296 4.8450155 0.18653157 0.28003928 7.9163504 3.2816303 5.8545065 -6.230784 -3.19395 -2.748629 1.4765961 -0.5171181 -4.055372 -1.1207877 6.2541122 -1.3340645 0.009833515 -1.7039973 3.9706385 0.99420834 -8.515685 0.61103225 3.5355258 -2.1456797 4.7423863 -1.886133 2.1885839 7.9962234 -5.9465375 0.14658609 -2.917551 -2.4075296 12.264145 -1.9703964 0.9910006 1.0478454 10.459893 5.71311 9.608657 -2.413437 -14.912566 -0.02503708 6.8516474 -10.714831 17.246553 6.9644494 -1.8739206 8.131928 3.8197956 2.2207656 -9.352282 10.958815 16.43497 2.8737307 4.3187957 -1.524199 12.325792 10.109878 1.5421968 -3.2281332 2.6613817 6.044646 14.22465 -6.626796 -3.6054606 14.573694 -12.434657 1.16408 9.977773 1.1586742 -13.940118 -0.91523856 -2.2045302 3.2931738 12.005902 9.009087 10.700423 -5.666648 -6.0115566 -0.825525 -11.006805 -4.1187835 3.5931296 -8.8935 20.274147 5.462776 -5.4306417 -1.5545293 3.1833782 1.3403776 9.716879 -5.132515 2.3806603 -2.0800676 6.275749 1.4750752 4.4210496 0.862053 -2.5906098 -0.18296665 -2.2441924 -5.426626 7.153721 -2.5812762 -1.3509687 -2.7868226 0.18636629 -3.8132062 11.87666 2.589758 0.27081737 -0.109017074 -5.064135 2.1466799 -1.4053385 -4.021754 -1.2686343 -1.3435088 -1.1909199 -5.359318 5.108082 9.32256 3.2907243 2.4483924 1.6764836 -4.2107143 6.863635 8.016808 1.994938 2.5519283 -1.1512095 6.081735 -1.4474812 8.068605 1.8930374 5.150379 3.9746854 -2.4756026 -0.56323487 -12.5354595 -4.77593 2.7967372 -6.7161345 -6.720479 -2.305885 -5.1576343 2.3849351 -3.5783634 -0.84375525 6.266137 -0.96385324 -0.85791147 -1.0104234 2.477272 9.451119 -1.6903399 -1.7474033 -3.173881 1.7977618 -4.619991 -4.276576 -1.142939 5.229637 -1.4917381 1.5362185 -3.5320866 -0.5466997 -3.2843678 5.0304675 4.221243 2.3628674 0.43538567 1.632905 8.947813 -1.2844416 -12.6924095 -3.5169382 -3.0628817 -3.5957775 -3.758604 0.3921974 2.03596 2.1110542 -2.540338 0.65158683 4.0088053 0.8415036 0.38658264 -0.090513416 4.656726 6.168525 -1.1077031 12.623663 2.3327322 3.3623896 -6.289089 -0.38115448 3.257191 3.2772634 -6.076761 -1.4929266 -0.8645751 4.087398 -8.24166 -0.12510799 -6.068453 2.1931841 -4.9105306 5.610655 -1.064722 7.4471893 -4.1736994 2.7041247 -7.5311646 -2.1582017 2.1942565 0.077402346 3.8014872	Carbamoyl adenylate(1-) is an organophosphate oxoanion that is the conjugate base of carbamoyl adenylate, obtained by deprotonation of the phosphate group. It is a conjugate base of a carbamoyl adenylate.
70788987	-4.018847 11.489462 4.3833485 -3.7841413 -4.6015515 -27.864613 1.4689846 -1.0116849 13.728672 7.155568 3.435548 -6.2938004 -9.973263 4.4403086 4.6666026 -1.5460994 8.191132 -10.885895 -30.87304 15.186913 -7.9289656 -24.502636 -16.060846 -8.654512 -9.855771 2.6701283 7.049336 11.479551 0.95786804 -11.543237 4.7364902 -7.3421307 1.6927881 13.876268 20.54008 3.5805514 -7.5309114 14.720777 2.2013586 1.497557 -14.125385 9.651586 1.1847754 -1.4330602 -6.2685432 -0.5463046 -1.5367471 11.188005 -5.4165344 26.506136 13.71039 -3.8039048 13.512942 6.178536 18.86364 1.5881017 -2.7167752 16.584206 -4.487025 -4.657197 9.252234 -11.285769 4.2721586 12.897974 -11.17501 0.4275224 11.206454 3.653167 0.9375626 -7.6967 2.0880382 7.184085 -18.754082 3.669015 -1.2646489 -7.319467 -22.999937 13.846329 2.4344113 5.915705 -15.780941 -11.671597 -7.4895086 6.4613876 9.805741 -7.473838 11.275468 5.067133 14.70812 -2.5698037 -1.4097406 -0.64530265 -0.42429188 8.77117 -3.6736872 0.07766746 13.394811 1.6630586 -3.0582707 -6.028025 14.935222 -2.6924508 -19.4705 -4.3537936 9.912295 2.4869828 -6.6522703 1.780283 0.7835993 10.914018 -10.183324 4.3984013 0.27685297 -1.9021099 20.473358 -12.619877 -6.1313415 10.293444 14.13962 11.855442 9.042926 4.9074903 -14.210342 -5.632317 12.001235 -24.289772 21.932516 16.455767 -14.844155 13.182909 1.4698166 10.038614 -23.498703 23.54465 29.665154 2.6906383 3.5809908 -2.9463365 29.411873 18.49173 -9.77257 -2.4479034 2.413046 8.869052 29.127432 -18.670736 -10.094816 22.41828 -15.236091 1.1771659 6.3090477 7.6282525 -17.142374 6.9010262 4.97803 5.9703574 26.180243 15.706821 28.00139 -7.697806 -26.931025 -0.7852817 -13.515259 -3.2149544 5.6478543 -5.250205 36.98788 11.159175 -19.294067 1.7643303 10.858339 16.463017 13.044944 -2.1039042 -6.052701 0.24095382 25.665842 23.566841 -7.2949195 -5.4878654 -11.928816 0.5113663 -16.39468 4.617617 2.6653256 -1.3315266 0.4001618 -6.50669 7.100949 0.79234433 12.172041 9.590587 6.456987 5.0791893 3.2075546 9.426152 8.554726 3.637681 4.660396 2.4698052 -1.841847 0.058231197 7.402428 18.133547 6.7664213 -1.7267555 2.4595008 -0.35425395 1.8506956 10.048582 5.4855027 -3.5816178 -8.189186 -4.028539 -3.0094063 12.060661 -5.719733 -2.2441099 10.234404 -4.1893167 -0.8983876 3.404623 -5.4850574 15.551641 -11.844396 -9.990641 -12.007753 9.596427 0.99193585 10.618785 1.5440938 5.340411 0.29590315 -0.53471863 0.596035 0.9965626 12.213893 -0.3591556 -21.003632 -12.3223915 -1.1131049 1.7338 -1.4061751 -4.2184505 11.156973 0.0054474324 0.8964875 -6.7985773 -6.1001983 -1.5443429 8.562375 5.1609173 -7.752356 8.711494 5.836169 8.720072 2.479105 -17.252846 -6.314526 4.7656717 -7.228402 -10.509723 2.5692744 -2.3220322 2.020727 -4.0690703 8.844084 8.005739 15.90855 -6.9847746 2.258002 1.1744734 0.11155956 4.5748677 20.558372 18.525133 -4.817254 -8.967862 8.205426 9.083709 -3.0608163 0.29009926 4.4091353 1.7585118 14.201309 -11.298735 -7.4940305 -2.8872652 16.41296 3.8174212 13.299603 -12.09 27.207851 -5.782321 3.133796 -26.138893 -4.627455 -5.4927697 13.254618 8.352428	Alpha-Neup5,9Ac2-(2->6)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
102502421	1.1860105 3.1594687 -2.6000543 -11.495757 -6.9691725 -1.5622836 -5.6145725 5.9230337 -6.268194 11.830406 7.4070125 -5.3646793 8.991395 4.6122174 3.8005376 -8.121019 7.967677 -0.2662467 -13.293631 -7.2883143 0.29521835 -5.9983068 -6.3087907 -12.202432 -5.9420085 -2.250336 4.5224323 20.239794 -5.8471127 -7.1629205 -2.2585888 -0.78613967 1.6702881 2.942571 12.090774 5.215569 -0.8289609 7.064073 0.5101178 0.9114751 7.2948847 -5.674892 1.4704393 -7.4824147 -9.066081 2.7554784 -1.126275 1.6044587 -2.07103 6.1449394 9.064029 -4.447468 10.849783 10.740431 6.2896185 -2.2690854 -3.7319448 -1.6383759 -0.01833567 -7.293045 5.946314 -7.3847995 -0.205211 14.856573 -3.929752 5.5066023 3.4380443 -5.2344313 11.458889 -1.0393968 7.024095 5.9864354 -13.135828 2.655067 -4.0990105 0.7768802 -8.9914665 3.7710528 5.9509554 -4.4178414 -8.947832 0.7368093 -2.673188 6.901636 3.4251487 -0.23362471 0.6773675 -3.1752715 8.530032 -2.7093658 -2.225343 6.325837 11.551157 2.9308178 -0.52152866 -1.7873781 5.9780846 -0.88785607 3.9969702 -1.2190177 5.0810294 -1.7098161 -9.16506 -5.345247 -7.0910683 6.437325 -2.0732338 -2.5686615 7.487665 5.476895 -3.8863478 2.3832006 -14.487739 -1.8014126 -6.1383085 -5.255153 -5.8550363 3.788087 7.4188066 14.595145 10.240007 1.7087694 11.847643 4.0272436 2.0556774 -18.23221 8.76196 9.54628 -2.9162502 9.117329 7.03804 -4.832507 -12.099673 6.7079983 10.340605 -3.5913997 -2.260106 4.230742 22.711994 9.809837 -9.437436 -0.3788538 -0.94281244 9.75262 6.7199736 -28.215097 -3.3111548 3.7834973 -18.491983 2.8700886 -8.855989 -0.923814 -18.405403 9.7855015 7.0110564 -3.563007 5.0027666 16.037064 19.773655 -7.7046657 -16.96009 6.337684 -1.3588156 -12.577134 2.4500031 -0.0033566356 0.21606061 12.853326 -7.678365 4.1766553 3.1897984 11.345424 -2.8216367 4.27299 -6.3883643 -4.2987065 14.814726 9.600899 -6.569986 -7.0912237 2.2624938 0.79748845 -7.9124207 -0.9646363 12.489768 2.9800704 -10.047919 0.2646455 1.3434412 3.7287476 2.7933545 15.917988 4.5429134 -5.180204 1.4737767 2.2474709 10.389983 1.5534117 4.9616156 6.5059886 -1.7874919 0.6469141 6.660806 5.9399014 -3.7279203 -5.250407 3.7843416 -5.696735 4.375043 0.49192917 -7.872094 6.2668934 0.9315312 -12.728098 6.417235 -4.0190787 3.1861393 -3.832809 10.851314 -2.029491 0.1838494 14.425158 -8.821229 6.72438 -17.949594 9.395308 -5.002664 4.046922 -2.138867 4.5819855 0.78202826 1.6455462 -3.4372063 -9.795728 5.6064444 2.3287034 5.476704 -7.2275586 -5.496626 -10.834342 -1.5455976 5.5419135 1.9126153 -6.097236 -3.9340734 4.846438 -0.793911 -0.42279422 -5.130354 11.071829 4.0393653 -0.07537261 0.11296589 1.6470863 3.7142339 -3.7695334 8.788421 -7.7660146 -3.834122 -4.046504 -2.2918427 -12.281165 -6.592094 -2.2661521 -1.5327411 9.408679 5.9124265 3.7966418 6.0147333 -3.083348 -8.791141 -3.3897848 4.878315 5.409427 -1.4679973 6.764174 -0.5748595 4.5692463 5.6932807 -2.2408707 -16.465813 12.162461 -8.508291 -2.3314557 6.492323 -1.779857 -3.286407 -3.432582 13.157016 10.049863 10.618167 5.3544083 7.485677 4.7510467 -1.1004318 -7.3506174 4.3712597 5.6855893 2.3796713 3.7256346	Beta-hexaprene is an acyclic triterpene that is 3-methylidenetetracosa-1,6,10,14,18,22-hexaene carrying five methyl substituents at positions 7, 11, 15, 19 and 23 (the all-E geoisomer). It has a role as a bacterial metabolite. It is a polyene and a triterpene. It derives from a trans-beta-farnesene.
7112	-1.9363924 2.991063 -1.5675982 -2.7454538 2.6086211 -6.650426 -4.4529524 2.7245533 -4.159055 1.4988563 3.7045116 -4.8559046 1.7931303 6.3906407 4.1520605 -0.8092217 1.3960487 0.90590477 -6.092446 3.135733 -2.9573023 -2.2528365 0.7893943 -5.5971284 2.6823459 -0.9314561 -1.0943366 4.5396185 -2.4734828 -1.5879055 -1.2658365 -0.6232356 2.5825958 1.5620972 -1.0842212 3.107128 1.2686801 0.5098633 -0.043180034 -0.4983709 -1.6243905 2.4045796 2.520554 -2.9795797 -0.8612615 -2.048787 6.5681286 -2.245062 -0.44597408 3.7192497 4.853246 1.2802663 1.6405492 1.6990305 -2.927586 0.12913069 -4.060928 -4.4547186 -3.0186396 0.17703801 -2.4739516 -0.3571887 -1.0892779 -0.3488855 -0.09151238 1.5020626 -1.2889302 -0.44850647 -2.4928973 3.2465506 1.5183172 1.5446064 0.7042344 1.8059781 -1.5211734 -2.2909179 -3.7802436 5.538575 4.557321 4.0649614 2.4472628 -2.852384 0.8510347 -1.5183804 -1.2326037 -1.2156761 1.2963362 -2.2940907 6.0025444 -2.3297687 -0.67229414 -7.2552733 -0.58340096 0.12777324 1.3903558 0.33525378 -0.19349363 -0.026362628 -6.2550855 0.43298727 -2.0287616 -3.3923013 -4.531158 -2.3614235 4.7418666 1.2047594 -1.1341541 -3.6535373 1.6655719 0.007405281 -3.4201672 -3.423686 -2.3262684 -2.0506792 5.7040997 -3.712897 3.8264592 -0.35335016 0.6098224 4.495521 0.355047 -0.2297982 -3.7634394 -1.1405613 6.5007644 -3.7332795 1.3795927 5.3745513 -0.5331346 -0.02400437 2.9248521 1.4998512 -4.637299 -0.93670654 4.476129 3.3403616 -2.498038 -3.693292 1.0293889 2.7529361 -0.709597 0.016578436 -0.28641927 3.1638365 8.218522 -4.6624584 -0.63153243 0.1924167 -4.914455 1.6046046 8.159008 -4.569884 -9.10572 1.8080798 -3.0053961 1.158682 2.1400936 0.040018767 -0.38237274 -6.40386 -0.13426326 -0.88230836 -1.3960859 -2.162303 5.3963175 -1.3409294 7.9806533 2.3863401 -1.42909 -3.6176064 -0.3627211 0.02567774 5.0976934 -1.0795286 2.514817 -2.6086097 3.0926032 -1.339686 -4.4230723 1.2338369 5.879353 -0.9012662 -5.66442 -1.6944113 2.973955 0.12624106 -5.1039176 0.9529378 -2.0813985 1.0210826 5.8542995 -2.3404834 -0.22654894 -1.1912711 -5.646114 -1.2729542 3.3271942 -0.2517476 -1.3174083 -1.4048514 1.4614091 -8.53591 1.1893871 1.0672821 1.0466005 0.4028113 -0.43854994 -1.0446076 5.978063 2.228057 -0.91348624 5.753024 1.0483146 0.9299033 3.3784845 1.4710429 -2.0858757 2.3741124 -0.4403364 -4.1650825 1.4582647 -7.314781 -5.231126 -2.8762493 -5.3133607 0.9298493 5.2642045 -1.7146989 0.37204868 -2.7897792 1.804153 7.1819115 1.9629128 -1.7713277 -3.4252906 -0.22998963 -2.8517885 0.66156745 0.74277586 -1.5923822 -0.23532972 -3.4190948 -2.6073005 0.4555583 -0.3514067 -2.8141074 2.4594393 -1.0195389 -2.921755 2.4976425 0.3253291 4.8437285 1.9410439 0.15995884 -2.7269127 -0.32698515 2.7519329 -3.1021216 -0.48393023 -5.011314 -1.3567696 -2.2068262 -5.2675223 3.4237192 -6.205111 -1.5355487 -1.3412364 0.73653996 0.0715441 4.009739 1.9989133 -0.8724166 -0.5223606 6.7754183 7.445208 -2.8044147 3.0070782 4.3642035 0.9691952 0.16121775 -4.8121696 -6.5192766 -2.8648312 5.7763567 2.1550174 -2.7112408 3.7702155 -0.58230776 4.4668856 0.7785794 0.5363868 1.3608545 4.7181196 -1.4998691 1.3267386 -2.9355192 2.24475 -1.2945935 0.7945267 2.9233916	Biphenyl-4,4'-diol is a member of the class of hydroxybiphenyls that is biphenyl with hydroxy groups at positions 4 and 4'. It derives from a hydride of a biphenyl.
28125547	0.64354724 1.2732627 1.8105451 -3.2166946 -3.461598 -5.1907496 -0.1536897 0.9886224 -1.3980528 1.1554093 3.665987 -3.1515446 0.096240595 -1.6199665 -2.2418053 -2.048996 -3.611537 -0.27578664 -2.0992439 0.7225255 -5.565304 -3.9676342 -3.072596 -3.095228 -1.4466025 1.7630687 1.81395 1.439641 -0.35177708 -2.9959197 -0.8815789 -5.1613817 -0.8493813 2.1892517 2.783138 1.2317873 -0.59195095 1.5050436 0.06282847 5.4432216 -2.0858085 -2.5707297 -0.2562329 -0.2198905 -1.7097056 1.1321949 0.89060736 0.41958827 -2.352163 1.8333728 5.6514034 0.23445682 1.3042572 2.0492969 2.2571511 0.18708491 2.4793084 -0.45529687 -1.6646982 0.18447983 0.23155275 -1.2912327 0.46634468 1.4889758 -1.8979336 1.76844 2.8693695 0.64454055 1.1097944 -0.75291264 1.0115372 3.0879393 -3.0475917 -2.4280598 -3.222869 -0.9945784 -2.7153797 -0.9474129 -0.9884621 3.3810964 -1.9901365 -2.6213963 -1.0602417 1.5444887 1.351866 -2.886846 -0.3916195 3.2918367 -0.07500832 2.531079 -1.1883243 0.13459975 -1.6852721 1.0000818 -3.1419742 2.7181132 0.61680746 0.23199262 -2.7472882 -0.6548961 1.9008069 -0.92317855 -1.755956 -1.8362652 -1.3692623 -1.9241538 -1.145072 -1.2971054 -0.84528506 0.64025027 -0.62713563 -3.2444875 -1.9907873 0.89977026 3.034935 -0.21360064 1.7840458 -0.058463544 2.4265172 0.89203954 2.6629696 -1.2372781 -2.1455362 -1.0576152 -0.19829305 -2.2024908 4.102721 4.4450073 0.19250897 -1.2626222 3.4761481 0.056281153 -3.127163 0.9950628 1.4849479 0.80783933 0.7471989 -0.7519284 4.9636517 -1.2315474 -0.40182504 -0.80045974 0.4658712 3.670406 3.641443 -3.0093737 1.036487 1.5844781 0.7806343 0.024625897 -0.9882451 1.0110976 -4.203044 -1.01436 2.1372821 -0.52898043 2.9891913 0.54994166 0.79138976 -0.021867707 -2.9474154 1.8556044 0.5315216 -3.6739187 0.2594633 -4.5622864 2.6778932 1.4526361 -3.091721 1.5100837 -1.0006645 2.9704084 0.18752244 0.1937788 0.18457511 -1.7351918 3.1462905 2.9706438 -0.72525495 -5.6121035 3.5997198 0.7223161 -2.4060402 1.018925 0.19737047 -1.3405398 -2.5981605 1.6816725 1.9803487 2.930203 3.385155 4.989746 0.608137 -1.15969 -3.1734147 0.3234625 1.3508819 1.4600155 0.5436019 -0.8832187 -3.2826943 0.73226875 1.1960945 2.9004667 -0.877146 -0.6491453 2.420891 0.62664217 2.1892216 1.7671603 -0.23775366 -1.6965575 -0.7702463 0.544879 1.5212672 0.81754696 -2.8878832 -0.91403586 1.0612903 0.92712784 0.59418654 0.88350743 -1.7676815 0.8373608 -4.4407287 -0.72511876 -0.266957 0.012372404 -3.3699403 2.4882753 -0.23278207 3.3147395 -2.4590497 -0.90962404 3.293607 -1.4020054 1.8943315 -1.5398504 0.49129528 0.69850934 1.8393137 1.0453378 -0.757654 -1.1931448 1.5116119 -2.234199 -1.4875035 2.1272922 -2.7469702 0.31736815 3.150219 1.8952094 -0.6634902 2.7512004 -1.0764207 0.14268307 1.9663298 -2.6391463 2.0205977 0.28739324 1.5407045 -1.3603867 0.71959746 -0.35134172 -0.08822844 2.0480497 1.3597226 0.46453694 3.9412334 -1.2415438 -0.6054267 0.15752465 1.939997 3.572914 3.8802187 -0.94971555 3.092959 -0.106899515 -2.7973616 -1.802973 -1.7708538 -0.4061492 -2.8390346 0.19045778 3.8447227 -0.14516942 -0.70563555 0.7200348 1.610167 -0.034267075 6.613641 1.2356026 2.075064 -4.058548 -1.7372108 -3.416137 -2.2660568 -0.10788189 3.533134 0.8337172	Threo-3-methyl-L-aspartate(1-) is conjugate base of threo-3-methyl-L-aspartic acid. It is a conjugate base of a threo-3-methyl-L-aspartic acid. It is a conjugate acid of a threo-3-methyl-L-aspartate(2-).
24417	-0.7667418 1.209841 -0.69301933 -1.0307136 0.5802953 -3.1515913 -0.5937592 0.4499527 -1.6016167 0.7843795 1.5217725 -3.3161678 0.5081126 0.27561256 -0.23545128 -0.44544545 -0.3787035 -1.1294233 -4.6944876 2.3934863 -2.4114656 -2.2750418 -1.8931484 -2.8178751 -0.87836003 1.846573 -0.09982252 1.6204774 -1.7212317 -3.237786 -0.6567185 -0.7236629 0.7222102 3.4837725 1.9052564 1.5650043 -2.7716775 2.2366045 1.4736767 2.6521673 -0.3646627 -0.23378162 -0.055471808 1.5066918 -3.081937 0.22024184 0.6142522 0.32259813 -1.1878693 1.62283 1.608687 -0.025498986 0.09837595 1.7389823 1.834193 0.024168901 0.8376677 0.51019335 -0.35043693 -1.5636472 -1.4781177 -2.8713138 2.3570228 4.30477 -2.836064 1.1322756 0.47393394 1.4751981 -1.6650425 0.7813949 1.203914 1.8547769 -2.4998832 -0.54746073 -1.3937436 -0.37278476 -1.5507902 -0.80501366 -0.510253 1.4067898 -2.8495982 0.24015968 -0.50353914 2.3487408 0.9596364 -1.4681157 -0.97023463 1.2784647 0.697906 0.31255397 -0.87110996 1.1821631 -0.034517184 2.0841727 -0.71940047 0.2609878 -0.20624234 -1.0879132 -0.80690557 0.56891644 1.1467088 1.505765 -0.37576616 -0.3210273 -0.4519235 -0.6592815 -0.14422642 1.094539 -1.0333874 1.3912733 -0.59192175 -1.520217 -2.346613 -0.3490528 -1.2430108 -1.0741041 0.90140265 1.1662463 1.918937 1.6765927 -0.27922934 1.109612 -1.7118186 -0.9375899 0.8223809 -1.3644174 3.5926363 1.8987058 -0.9860043 -0.12474657 2.715212 0.8714116 -1.5784199 2.446041 1.6370313 -0.48287165 -1.0417843 0.65492165 4.055419 0.7529489 -0.5416271 0.20207709 0.7439022 2.4697592 4.3945117 -2.395353 -1.5190175 2.6493382 -2.0755801 1.0772183 0.08763617 -0.20730802 -2.2266705 1.1312641 0.09227602 0.16045901 1.1618068 1.9623175 1.87642 -1.3084171 -3.1419752 0.6602916 -0.74134785 -1.9741257 0.24873808 -2.5128586 3.9110315 2.644214 -0.9165913 0.102284856 -0.9935719 0.97261816 0.34503 0.26858622 -0.17735426 -0.692597 5.35324 1.9505882 -2.4345565 -3.6607063 1.8443933 -1.2110522 -1.9874063 0.13213515 2.720003 2.1223485 -2.1174867 -1.6134942 2.1059225 1.3921862 2.8986292 2.1425989 1.1002724 -2.7886147 -1.2414863 0.91937464 -0.17715244 0.32517022 1.8494823 -1.7334559 -2.2133784 -1.1177065 0.6213216 1.1669862 -0.74647474 -0.6858642 1.3531848 -0.16791031 1.9757962 0.40660244 -0.24079216 0.8412055 0.04993687 0.39114887 2.0447278 1.5756174 -2.4081504 0.3012232 1.783924 0.015301526 -1.193561 1.2738822 -1.3365836 1.9245263 -4.855128 0.26621258 -1.6086503 -0.026828729 -2.1379468 1.8754091 0.7636498 2.5482466 -2.2331991 -1.5259398 0.45317486 1.0576787 1.0733842 -0.41516536 -0.12904283 -0.8403706 0.8187719 0.32070053 1.0817451 -0.5823568 -0.21031177 -1.7128768 0.9918556 -1.479183 -1.7440001 0.7525258 1.9736356 0.86833596 -0.8967226 1.1800058 -0.8109643 0.25606632 2.7698238 -3.0492718 -0.0038456172 0.42679045 0.7248781 -1.9117522 -1.702551 -1.3331484 1.2085187 0.5101194 3.7926993 0.5650206 3.5039515 -0.6433044 -0.7432927 -0.47421592 2.1919222 2.5660925 2.7117147 -0.30999085 0.08073664 -0.19803998 -0.4789737 -2.0062912 -2.1315165 -1.4658419 -0.5058589 1.2001766 2.5854762 -0.285787 0.7659687 0.69707566 1.9109783 0.27794635 5.104886 -0.5798312 1.6418247 -1.8538295 -0.64673734 -1.9564976 -0.04314653 0.850646 2.3863318 0.09492682	S-methylcysteine is a cysteine derivative that is L-cysteine in which the hydrogen attached to the sulfur is replaced by a methyl group. It has a role as a human urinary metabolite and a plant metabolite. It is a tautomer of a S-methylcysteine zwitterion.
5481228	-2.5271463 1.8656874 -2.465037 -4.9574885 -1.1826447 -7.914434 -5.9643846 3.7550611 -0.4864329 2.7234082 8.477589 -9.369157 2.1712801 12.172224 9.275234 -1.6745445 7.2843227 0.1428046 -14.667497 2.4463286 -3.2574453 -8.796938 -0.69778126 -7.9340725 2.2148983 -1.8024142 0.3125691 10.774477 -3.7347875 -3.1523538 -0.8633643 -0.37846482 4.865555 2.9407167 2.6063037 4.2919135 0.5344595 2.7801046 1.403458 -3.382815 0.53219235 0.23650819 -0.46539208 -10.148758 2.4565544 -2.1051521 8.65167 -3.8119078 2.3484442 10.171248 7.536877 -1.5341277 4.7386484 6.7610774 -1.0145276 2.8331115 -8.674448 -5.723591 -3.517617 -2.6380033 -2.1936448 -3.662317 -1.4606082 2.730215 -3.1216266 -0.51933634 2.6788273 1.7282835 -0.8700625 6.656442 5.0681744 -0.51994336 -2.6563008 0.5251533 -3.240417 -5.4019413 -8.896297 11.6717415 10.271769 6.86603 0.32202783 -4.164005 -1.0763886 0.7573024 2.1950254 -0.5737517 0.012076706 -3.9221041 11.001051 -4.271195 -1.8518047 -6.129855 0.38210446 -0.1870004 2.3871462 1.0881544 3.136055 1.1919405 -4.928236 -0.3217132 -0.20508519 -9.361491 -9.897233 -2.617787 6.2268767 2.084746 -0.5448849 -4.815966 3.698818 -3.0900643 -4.769622 -1.4559017 -4.12797 -0.5474942 7.080172 -6.36924 0.61956 -1.6634367 3.9777935 10.991162 6.130327 0.30471012 -2.7123892 -1.7146919 8.395102 -8.864034 6.276552 7.0582633 -4.8698177 3.6866436 3.6342762 1.3115065 -10.159357 0.78618467 13.486585 6.4000025 -2.7001302 -3.5281827 7.8816576 11.525821 -6.3436837 -2.9871962 -3.396061 7.261407 10.574353 -12.081019 -1.6942018 -0.72292686 -9.786341 0.95545226 7.7052937 -3.0600867 -18.141853 4.7024837 -2.2696838 2.047018 8.186044 3.6289124 1.3769392 -9.92468 -5.1664357 1.1148552 -1.609817 -5.988927 9.568006 -3.2586164 10.812429 5.825583 -3.2396355 -4.8466716 0.02228333 4.748398 6.885066 -1.8280115 -0.0003578961 -2.0257504 6.191512 3.8573503 -4.513603 3.7130084 4.874451 -2.7962492 -12.084566 -4.738611 5.4054728 -2.5093322 -6.885331 4.195886 -1.0304121 2.1345403 5.194051 1.0508267 2.1254463 1.312883 -7.411422 -1.4922163 6.0707855 -3.0438435 -2.2910626 -1.2105026 2.3317635 -9.2967205 3.30289 4.2147703 -2.8036807 -0.7073196 -0.81934816 -4.4784884 5.078145 1.2392385 -3.1492267 7.8904085 0.2686071 -2.492174 5.3523593 0.72973293 0.24794513 4.252228 -0.5030451 -4.3231325 1.8166865 -6.0391936 -6.6336536 -1.1748374 -7.511294 -0.19949862 7.4194922 -2.8158407 2.3639307 -6.0535007 4.2985773 9.187611 2.9057524 -3.8333902 -3.8657737 -0.3596146 -2.9211352 0.82318217 0.17862931 -5.3157835 0.93343824 -5.8061166 -6.107133 -0.42770058 2.2087595 -1.4156827 3.443085 0.045031473 -3.2396462 3.0184538 2.341466 6.716592 2.8970664 0.48949003 -3.5525532 -2.5120442 2.8706996 -7.5924487 1.5311086 -7.490272 -0.65953916 -8.796937 -6.6708374 5.585904 -9.206353 1.8309422 0.4608318 2.5046294 1.2071196 5.645547 2.8496008 -3.5206456 -0.14614351 13.550262 9.492862 -1.4820651 4.484312 6.0494027 3.1451426 -1.0664392 -12.015948 -4.2731967 -6.5136476 6.4252696 7.3808155 -7.2658787 2.5467236 0.34374487 11.141385 4.1058674 2.0762796 2.1039236 8.180039 -0.789721 1.5670402 -6.507961 3.9326386 -2.147321 2.9293585 4.7818956	Allolicoisoflavone A is a hydroxyisoflavone that is isoflavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a prenyl group at position 5. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite.
70679255	-3.2681437 7.723918 3.2240639 -1.2213664 0.9419656 -33.6786 1.9511176 4.153482 15.531487 8.52048 7.160129 -8.769367 -13.807118 7.453871 10.6148205 -10.647122 1.6019411 -11.414088 -33.497807 17.429167 -16.518135 -21.229414 -14.730377 -9.547554 -10.76336 0.93570566 4.409313 9.928902 -5.819477 -7.088936 -2.4180071 -5.1312475 1.9086574 16.686728 19.905006 3.3432481 -8.616852 16.112995 1.2789651 -1.1608046 -13.054873 5.725977 0.72170913 5.890006 -7.3962235 0.23558111 4.8075385 3.6941388 -7.617684 28.765654 12.701827 -1.3768525 18.551258 8.644398 17.499624 3.9149327 -9.772781 12.657906 -8.952225 -4.69189 10.428779 -8.161708 -0.9911154 3.8876884 -13.796252 2.1372585 9.248684 6.699634 2.6517088 -8.874585 4.4525533 1.9310155 -13.245029 3.2905567 -4.601332 -13.343618 -28.486883 17.542303 5.8432584 9.857222 -10.626819 -14.031331 -9.613449 5.242214 6.2387557 -5.0675263 3.798988 8.75794 12.7470455 -1.3081218 -1.4210366 0.35858604 -7.2894 8.524979 -5.604667 -4.175812 20.832909 -2.0658574 -1.4502177 -1.5941856 5.931676 0.019940324 -21.922531 1.9887052 11.021027 3.5717409 -5.2927885 -6.2437606 4.080628 6.737656 -21.42536 8.209052 6.0165815 -3.5105975 20.438692 -8.223503 -3.1115732 6.8414593 11.6127 17.977158 18.356571 1.9696116 -17.853283 -13.529383 13.553574 -25.232935 26.64871 8.424957 -13.24804 12.02986 2.7791712 2.2261167 -14.495854 23.980778 24.973402 5.206333 14.515138 -8.337975 20.604458 18.860214 -12.32536 -2.0612922 3.4595466 5.065779 34.66364 -8.555719 -10.92358 24.206093 -12.413319 -0.56431985 13.957807 0.946217 -6.1201015 -2.4489598 2.3817556 8.093833 23.664127 8.662639 23.891857 -3.1003847 -24.613222 1.8701404 -15.912018 4.4797106 8.47691 -8.845247 35.328407 9.098187 -20.999073 -1.8796319 16.023336 15.647233 13.4020405 -2.2421765 -4.2146373 1.7759999 22.485085 23.034422 -2.3297017 -4.80579 -11.852781 12.632938 -15.329011 0.8608932 1.2943679 -0.5883302 2.985999 -7.398328 7.307916 1.1022325 12.886993 12.5145855 7.9634385 12.67279 -3.0022912 3.395216 8.531053 2.4460483 0.035728246 0.5771546 -5.4643574 -11.888682 13.840507 24.18702 8.431819 2.8908422 -1.4918628 3.1985116 2.5800045 16.280622 -3.9387486 -4.357293 -12.182423 -2.8479228 -3.131396 9.469614 -2.736674 -5.4400687 1.7826933 -7.063754 -6.342568 -1.895111 -7.4628506 13.225962 -5.1168118 -17.287434 -9.326665 7.591227 6.4763565 7.8430033 -0.90792584 11.215258 3.0187101 4.19986 -1.1563312 2.2549858 16.477663 -2.0376937 -19.95342 -8.904615 -0.72303396 -4.161675 -2.4151356 -3.8587806 8.099894 3.9015577 10.62339 -10.904868 -5.7682805 -4.0586467 3.8575118 7.4704013 -5.0926867 7.3345118 1.1167313 10.344521 1.3733145 -21.314821 -5.174273 3.5479777 -4.6950684 -9.710722 6.729533 0.11870694 1.6759567 -9.273019 6.014688 12.343211 13.285334 2.1150055 2.8325229 -1.2481252 4.907907 11.20715 25.152319 14.628412 1.6197908 -11.027098 13.130777 5.5603185 -4.296808 -5.9217978 -0.8388504 5.185845 21.655134 -17.102142 -1.0809016 -6.213572 20.666372 5.63755 18.095472 -11.855918 25.809381 -4.3564615 4.425298 -21.378733 -6.7747464 -4.9939194 16.800137 6.1615853	Heparan sulfate N-acetyl-alpha-D-glucosaminide polyanion is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate N-acetyl-alpha-D-glucosaminide; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion and an ionic polymer. It is a conjugate base of a heparan sulfate N-acetyl-alpha-D-glucosaminide.
135564599	-3.4710872 8.479092 -7.700652 -3.2663848 2.863834 -6.4614444 -10.867798 4.94931 -6.6344843 5.352159 5.91738 -10.973924 2.7680852 14.941708 7.1767116 -1.8351698 3.6929631 1.9940469 -14.752482 7.321098 -8.086137 -1.7156512 -1.360331 -10.9482565 -0.61662865 1.2386048 -4.2964196 12.093635 -4.5917892 -7.6249876 -0.03543359 2.3382962 4.8660846 7.874579 2.830437 6.505633 0.123368025 5.9446564 0.5039307 -2.0000672 -2.3795404 3.0000381 2.6133177 -5.9953823 -1.3271341 -4.986109 12.547519 -8.51782 -0.30948323 4.3625097 8.122389 -2.7563474 6.871759 4.492406 -1.989635 -0.36171886 -5.212247 -6.623163 -7.2340603 -0.91331637 -4.5650816 -1.044477 -2.0070815 4.6891007 -1.3975624 2.7633405 -2.442699 -0.699311 -3.7130294 5.2541265 1.4826745 3.2333133 -3.050261 0.034430012 -2.6556785 -0.90750915 -6.9069796 10.98862 12.903202 10.808079 2.5853148 -5.0146627 3.1917336 1.3219432 -1.9671271 -1.5454483 4.0742044 -2.7001393 14.50615 -6.5097237 -4.335562 -9.662058 -3.071534 -1.7279471 1.3100456 2.3720634 -2.9717698 -2.0113134 -4.150032 1.887979 -4.305261 -8.745524 -8.437355 -4.797992 7.881669 3.0670488 -0.046739414 -6.672849 -1.0351117 5.843254 -8.12514 -4.3651767 -8.090558 -6.8643885 12.118429 -6.7064166 4.5872264 3.1504438 2.2930572 10.602708 4.42373 -1.2797545 -9.440557 -1.3776925 14.238317 -11.151239 12.295649 9.811675 -0.2788533 5.23595 9.976634 -0.08166162 -13.669885 2.9805057 12.30265 5.4901347 -2.0512028 -7.0927243 4.27825 7.725377 -5.8793926 -0.048261575 -0.42073557 7.302316 10.766117 -8.373859 -2.4122152 2.6571665 -11.976991 3.9655788 12.650902 -7.8987317 -18.874779 2.8695774 -4.3013425 -4.088237 6.07076 0.3611643 2.4754345 -12.539251 -0.87565553 -0.06393519 -10.7037735 -2.9854312 8.410272 -6.2054143 13.677367 6.568557 -0.7556458 -2.2690048 -1.1527556 -2.67793 10.012609 -2.284007 4.749829 -7.163099 4.093556 0.023714136 -7.984734 1.7813051 9.342301 -1.1730723 -7.5811224 -4.606444 8.539976 -2.098739 -9.744852 6.574788 -3.9239976 -0.24608463 14.613157 -2.0155807 0.11419442 -1.809751 -8.2684965 -3.9426217 3.2358413 -2.1021018 -1.3687274 -1.389462 6.0993104 -15.072583 3.5849628 1.525463 2.595743 5.5839596 -1.8229365 -1.9197854 9.017181 3.7261202 -3.869824 13.756685 7.9170437 4.349941 10.72154 5.6372304 -1.695857 6.3076787 -3.6842144 -3.7233589 4.136328 -18.476152 -9.912065 -5.2314205 -11.982149 0.16273928 12.171553 -8.329351 4.236888 -6.9514136 0.78015184 11.519208 4.817091 -5.5352883 -3.5962648 3.7193308 -3.2655315 0.36686674 3.1415555 -0.51041186 0.55919063 -12.437864 -6.8327036 0.72692823 -2.9585948 -4.5784764 10.605508 0.88903844 -5.1371064 4.309256 3.500425 6.0815086 9.583719 1.4079576 -6.4870887 0.7677196 8.420954 -10.128166 0.8855506 -10.27038 -1.2772723 -2.9124775 -10.915255 6.028546 -13.148888 -0.7310236 -3.6188884 0.53687036 2.9775536 9.067878 1.206145 -2.096067 1.9430213 15.144434 18.274357 -8.558122 4.5013776 5.3209305 -0.50609326 -4.5943427 -13.116581 -14.297025 -7.068698 10.565524 5.384351 -6.856623 6.0189357 -2.323113 8.540889 0.44194597 0.5836335 1.855988 10.895405 -4.305894 4.363581 -7.73012 4.0091453 4.12215 2.5549154 5.33704	N-{5-[2-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(pyridin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-1-ylidene}hydroxylamine is a ketoxime that is the oxime of indan-1-one in which the hydrogen at position 5 has been replaced by an imidazol-5-yl group which has itself been substituted at positions 2 and 4 by p-[2-(dimethylamino)ethoxy]phenyl and pyridin-4-yl groups, respectively. It is a ketoxime, a member of imidazoles, a tertiary amino compound, an aromatic ether and a member of pyridines.
122198266	2.1975982 5.342307 -2.3054557 -1.3556339 0.43512613 -5.2047224 -5.403036 4.5154524 1.8806742 1.4079787 6.746392 -6.2094407 -2.6652334 10.924539 1.0100524 -3.4305813 5.4080253 -1.3301412 -11.242391 5.496968 -7.0532894 -5.914069 -1.9818549 -2.659273 -3.1443303 0.07649547 0.29726574 4.994039 -0.5795273 -2.386836 -1.4179688 -0.1459219 3.9519377 5.2054706 1.7766367 3.9587724 4.396611 3.5698745 -1.0522462 -2.2831476 -2.2236276 1.8579152 -0.41005367 -7.6389413 -0.96960396 -0.30045038 6.053413 -4.6163383 1.9214907 1.4278817 6.3978257 -0.3274693 3.8065457 4.6513033 0.089171275 0.41245228 -1.7200617 -6.3647304 -4.64541 -2.4710321 1.188587 -0.5589217 -0.78614914 0.65899295 0.545698 0.92934674 2.3726974 2.4515214 2.6935167 1.7870846 1.0295833 0.35750505 -1.9952315 -0.6903669 -2.8243985 -2.5122168 -3.2336302 6.7692866 8.486793 4.15651 1.8672491 -5.2941594 -0.32461357 -1.884538 0.13801013 -1.481396 1.89078 1.5489222 8.581417 -2.2064447 -4.6794224 -4.8679523 0.8681307 -2.1944122 -1.1587696 2.654112 5.4499097 -0.50072086 -1.4218949 2.2764878 1.7746011 -4.7397895 -4.515836 -2.1527612 -0.8588822 1.919504 1.8082321 -2.4153197 3.2925599 1.8425069 -5.786685 -0.26055497 -0.84687644 -0.19966403 5.5614963 -2.9134738 -0.78275037 -1.9455272 2.6687346 4.266113 7.780512 -2.5781078 -8.750249 -2.2538333 4.5014997 -6.177631 7.537514 4.9364243 -1.734843 3.9430056 5.2300353 0.48430938 -8.65062 3.2975912 10.628926 4.4361277 2.775487 -3.046441 3.1938293 6.914702 -1.0553527 -0.8173456 -2.574602 5.675861 8.332357 -7.8208704 -1.1169723 4.482854 -5.1384783 0.09195148 4.777561 -1.3312365 -10.280805 0.5323708 -1.8884138 0.7884251 7.140327 4.3965406 0.29353762 -5.158526 -1.4566194 1.1462244 -3.8584483 -3.6722631 4.583084 -5.1715174 7.1122203 2.0551863 -4.700107 -1.3790569 1.0606854 2.2197983 7.989023 -2.890689 2.662496 -3.9265897 6.3463726 0.78286713 1.8378913 1.961564 4.2445292 1.2036631 -4.2487726 -3.439004 3.2029948 -0.61023134 -5.1317005 3.011387 2.888726 1.580138 5.5348477 1.9035097 -0.62211764 -1.800667 -4.6323447 -3.3477197 1.9453937 -2.3605359 -4.82409 -0.176979 -1.5062305 -3.7799354 2.0324318 3.1535492 -1.0735612 2.3870401 -2.1572523 -1.2277545 6.4189186 3.473924 -4.038694 4.9072456 0.97598726 2.2245746 3.5662818 0.43759644 -1.507008 4.740592 -1.8915873 -0.8014189 0.60867035 -6.720269 -6.1659107 -1.5851054 -5.0705557 -3.6940913 6.257528 -2.5952413 2.3412821 -4.724021 3.628478 10.347392 2.595282 -2.3747957 -2.3743117 0.030596137 0.7164172 1.0969756 1.4404507 -1.1562297 3.1593778 -4.5698624 -4.4884796 1.7018201 3.3536015 -1.153265 4.192289 3.308582 -3.2248292 -0.14194097 1.157918 4.0770493 5.9693284 -1.5255365 -5.0361924 -0.10266999 2.5694747 -5.3001947 3.3927178 -6.153091 -0.15638947 -1.1382413 -1.5215596 4.4859605 -5.1196694 -1.1407903 -1.9876189 -1.6158235 -0.24167153 1.7277508 4.9554625 -0.10537845 3.3937576 4.370969 10.691301 -1.7349412 3.7348254 0.381361 0.96860975 -0.47179234 -5.166538 -4.9059653 -6.8291893 5.128179 3.5512738 -3.605384 1.3818934 -2.0764956 2.6232111 0.7506418 2.5314155 1.5303891 6.6672287 -3.7520332 2.1148393 -5.360933 -0.66310537 3.6124656 0.9970916 4.469281	6,8-difluoro-4-methylumbelliferyl phosphate (2-) is major microspecies at pH 7.3 It derives from a coumarin. It is a conjugate base of a 6,8-difluoro-4-methylumbelliferyl phosphate.
6992105	0.41621786 0.53840864 2.480297 -3.24593 0.06406689 -3.7005444 -0.62926745 2.3519516 -1.3763219 1.9764072 3.8385158 -3.2271266 -0.28689423 -2.1096728 -1.8413858 -2.1657622 -3.816774 0.9698148 -1.2817817 -0.29301748 -4.860278 -2.6958284 -3.7264473 -3.808392 -0.087065965 2.9546592 1.111245 0.99990654 -0.92297655 -2.0115964 -0.5409125 -4.4526978 -0.55046755 1.5932417 2.4273272 1.048523 -0.7777196 2.6459796 0.91572934 3.2567804 -1.6630889 -5.4040737 -0.75787055 -0.10245099 -2.524529 1.6651856 0.51999784 1.3664513 -2.1348014 2.803677 4.6199183 -0.34918773 2.594846 1.8109441 1.8540576 -1.7959396 1.9167131 -0.85145736 -1.4270142 0.4233933 0.36960045 -1.4722766 1.1440856 1.8025136 -0.613051 1.6458958 0.5119336 -1.0681422 1.4557203 -0.58498716 0.22960548 1.4484446 -1.668534 -0.47370142 -2.4274845 0.248041 -1.8991789 0.23563346 -0.62449145 2.718121 -2.4586263 -2.3186538 -0.03752751 1.4331095 1.0012376 -2.0431333 2.4374354 3.2237513 0.45387223 2.5756128 0.22539075 1.9058964 -0.44549942 -0.35859126 -3.0871978 0.5370172 0.09960011 0.092192546 -0.88555497 -0.15309197 1.1768112 1.6246526 -1.982813 -1.8431438 -1.3511513 -0.43479133 0.7340194 -1.3992727 0.6138271 1.5012323 -1.674834 -1.5956967 -1.6925119 1.3669227 3.1081443 -0.49920815 1.0051272 -0.6568975 3.0791628 1.2650126 4.083714 -0.22219574 -3.5323145 -1.1913882 -0.07865603 -3.5210087 3.1978755 4.044038 0.46505904 -0.2828253 3.519956 -0.23236945 -1.6388081 0.8783944 0.96608067 0.4383274 1.5203657 -0.54766893 5.114647 -1.191218 -1.0333757 -0.22663274 2.3327289 4.106743 3.4974344 -2.5291088 1.2525246 3.0436847 -1.4188643 1.1226879 0.3566496 2.143983 -3.726289 -1.4169897 0.99829054 0.5654389 3.5040507 1.7828354 2.4400673 0.9340691 -3.1160398 1.524115 -0.67106175 -3.1490278 1.5984132 -3.6614838 2.0655134 1.2701306 -3.520211 3.388168 0.92103285 2.8873436 -0.44009906 -1.4886261 0.903184 -1.6109322 4.114464 1.4999486 -1.8262324 -5.8665547 3.2048519 1.2324356 -1.4800516 0.29263914 1.1569091 -0.5219121 -1.6893525 0.49036255 2.378149 3.0778508 2.8709602 5.943692 -1.4942759 -0.75881493 -4.3325806 1.3317243 -0.8894209 1.8775879 1.8681257 0.6101786 -3.9821396 0.30507025 1.1079047 1.9536934 -0.24203694 -1.2235633 1.3638763 0.6676618 1.004086 2.2656884 -1.5188528 -0.55595696 -0.34765604 -1.4148797 -0.022923723 -0.3036314 -2.7347631 -0.6871576 2.1160538 -0.30426925 0.37603173 2.364188 -1.0995075 1.0997732 -4.4940896 -0.890149 -1.4247792 -0.68372715 -3.1182637 2.914321 -1.466777 2.1689034 -2.1819305 -0.8408581 2.6771967 -1.0051244 3.2865784 -0.36344004 0.5003227 2.1003118 2.292154 0.53559524 -0.53358394 -1.3483708 1.3900937 -1.7019717 -1.8899602 1.689606 -3.274641 2.4919186 2.560318 0.93204737 0.2330089 2.3749585 -0.18117392 -0.39444906 1.7433563 -5.307275 1.7140594 -0.32119995 1.3306217 -1.0116086 1.2949884 -0.9701403 1.6872457 1.1907246 1.415525 0.07490966 4.626141 -0.071685195 -1.8112576 0.8762873 1.6570197 1.7156172 3.5203748 -0.3904768 1.368443 -0.47821593 -1.6916504 -1.4816722 -0.8508212 -1.1060069 -3.329524 -1.2200532 3.9614294 -0.22825025 -0.73190594 0.45821607 2.2398438 0.51956475 5.003717 1.355617 1.6231682 -2.2604156 -0.08375794 -3.320781 -0.52503824 -0.45029157 3.027062 1.0259745	D-ornithinium(1+) is the conjugate acid of D-ornithine having an anionic carboxy group and both amino groups protonated; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an amino-acid cation. It is a conjugate acid of a D-ornithine.
50909263	-3.946217 3.348179 0.7467891 -2.9971178 0.5391319 -6.6575236 -8.143084 -0.64403474 -4.0012918 1.8864994 10.384477 -10.956093 2.2922847 11.6794195 6.326605 -0.2710689 2.7688782 0.21799427 -12.411201 6.044218 -4.023191 -3.8379195 3.2414103 -8.298189 -1.479889 0.66257995 -1.4413232 11.2153845 -3.5136974 -3.268369 2.8293962 -3.5092537 2.3198166 5.0279174 0.9471576 5.540985 -0.34768727 4.2808785 0.091603324 -0.123266205 -2.3802552 1.2208991 -1.1923243 -7.7301836 1.8365294 -6.858087 7.03964 -5.3994193 3.1752121 6.8534484 6.887914 -0.29999644 3.6749263 4.0323143 -0.43994403 0.7342904 -2.5920744 -2.8640997 -4.208915 -2.6645691 -5.6236777 -4.7710123 -2.3549428 7.528213 2.9627092 -2.8385127 1.1880189 -1.6842937 0.6305717 3.8130736 1.5989958 0.06526175 -2.2792063 2.9445932 -3.508717 -1.0796626 -6.2410064 10.833645 7.3055506 7.456947 -0.6061476 -3.5448287 0.29975557 0.89745957 1.8265476 -2.4726763 -1.2471926 -3.814322 12.982991 -2.549266 -2.4286902 -4.524888 0.9393283 -0.649744 4.367205 3.5988328 2.6771197 1.01276 -2.0504444 0.51643944 1.6895554 -6.1101074 -7.4080276 -3.679994 1.7531936 3.7105322 0.71630573 -5.840309 1.6979225 2.8222368 -3.9659 -3.845806 -6.9669495 -1.5477768 6.458076 -2.1923916 2.0609837 1.6801629 2.123114 4.6950502 5.8163524 0.31293595 -5.0467854 -0.79943717 8.187141 -10.124908 6.952176 6.9099007 -3.9474041 1.9476036 5.5155535 0.67019016 -9.785057 2.571089 8.896347 4.1033444 -1.6863123 -2.1240926 5.6557007 5.593391 -6.747538 -1.2251372 -3.439348 2.819182 9.8190565 -10.380405 -1.6689985 0.65858084 -5.7995205 4.6260214 6.3281074 -2.6603243 -14.923185 3.4145164 -2.1752641 4.2029886 6.3859034 2.2402267 3.5683324 -7.2565784 -5.5188923 0.13673235 -3.039392 -4.188441 9.62949 -3.007106 9.207384 6.4744453 -2.9741704 -2.5607233 1.7903152 3.916123 4.8145857 -1.1688551 1.8104564 -1.7232401 6.4010663 3.6976843 -7.6278043 -2.8133936 4.2779565 -0.37249255 -6.712631 -2.6349332 6.677625 -1.6543039 -6.2263474 3.7241902 1.4616572 3.4430869 2.375534 -0.016137198 0.8044936 -1.3320014 -3.1604347 -0.10787201 2.8351681 -1.4505893 1.2829424 -0.92418563 2.273378 -5.0431404 4.0663085 3.6150026 0.47137472 -0.87648237 -2.8035898 -0.7477744 4.1924777 3.7739463 -3.0194836 4.4468427 1.673167 -1.3854705 3.7561438 1.5875267 -2.8097136 4.953246 1.0183388 -3.0075622 3.9054236 -6.8173385 -6.7232075 1.0910345 -9.889161 -1.0585501 6.1485214 -1.8591231 -1.442119 -2.837349 3.1838148 9.720178 0.058191836 -5.3280473 -0.5938692 1.4844136 0.20268229 0.8139899 -0.79232234 -0.5824219 -0.19033377 -3.1932228 0.5874959 -1.0221657 2.833836 -1.0294948 2.5782208 -0.9305633 -4.319427 2.5966592 0.013341315 5.6766157 5.622634 0.6125423 -4.6495795 -2.4546537 1.8108132 -4.7928705 0.62608445 -4.744331 -0.40861458 -4.759545 -4.858035 2.313911 -3.6088421 1.4610263 -1.4653771 0.8352788 2.4971585 4.403706 3.187933 -5.8693404 -0.38501638 6.8679657 11.069996 -3.254757 3.3923512 4.8159075 4.728715 -0.9482787 -9.602714 -6.8670063 -8.201308 7.375899 9.299562 -2.4010205 5.6962595 -1.1153479 6.824739 -0.75002456 2.8347006 2.8374596 9.017569 -5.238184 2.3544738 -6.149865 -1.1541948 -0.949461 1.1768521 6.5960784	4-(1-hydroxypropyl)-2-methoxy-6-(2-methoxy-4-propylphenoxy)phenol is a member of the class of phenols that is phenol substitutedpby a methoxy group at position 2, a 1-hydroxypropyl group at position 4 and a 2-methoxy-4-propylphenoxy group at position 6 respectively. It is a phenylpropanoid, a secondary alcohol and a member of guaiacols.
14550408	-4.532038 11.272572 -6.3149586 10.105422 7.2082024 -3.3574364 -23.213617 -9.637212 -5.953635 21.4444 20.809927 0.067343384 -14.373951 29.423204 -19.234592 9.9419775 35.020084 -17.450619 -30.259588 18.495129 -46.54461 0.14187433 15.498749 -13.20511 -28.478329 -2.432763 9.838721 12.162296 19.94618 4.145125 -20.193127 21.455597 13.854717 25.636576 -3.5604675 1.5413982 47.50419 5.1966558 -13.54743 -5.6452003 -14.666847 -10.708849 -4.4593034 -9.767751 -28.92041 -9.988251 14.536372 -14.984268 4.7600336 -9.801613 15.922963 28.447079 20.249355 -11.486988 0.8734487 23.124138 11.691884 -20.178268 -11.56421 -17.336832 28.414722 -1.4643732 10.796128 1.9308507 5.403919 2.513288 17.346203 1.5727506 23.058619 5.9297943 -14.0981865 18.193094 -2.6916397 9.220143 -11.24897 -12.966765 8.362108 3.6080854 29.595102 -21.160452 28.299496 -3.2491255 -5.3236465 -4.411865 17.562428 -18.523062 14.365171 11.972423 32.216904 8.128077 -30.73567 -37.39626 16.334816 -0.85718 -9.081597 6.124886 26.08515 -6.989702 -2.8617656 21.619715 24.337109 4.8244653 16.400017 -4.4172683 -23.70682 22.857327 -1.431215 30.846333 7.780127 22.688557 -25.250164 2.5898015 5.6890917 -9.909758 -23.151697 -13.062284 -36.804543 0.86800075 3.7916608 -1.96978 26.412556 -21.032827 -23.583443 -12.055591 -11.35463 -17.926182 30.820843 25.933163 0.5373916 28.969826 14.592509 -21.10621 -37.362133 24.087822 22.76053 19.416187 6.1067038 -10.396946 5.0597544 -1.397086 -3.024515 16.320599 22.218039 37.910606 27.728254 -47.403038 -18.10418 26.055256 -20.412346 10.994051 -7.6463637 -29.033443 0.7173103 29.38622 -9.55355 -9.750782 16.966768 30.94549 5.0735216 -0.35777673 6.7026625 -2.2311826 -10.827457 1.4371941 -25.512981 -7.734112 32.163353 -9.465534 -11.774757 -9.849848 -6.810112 5.247229 32.414085 0.72551274 33.799423 -33.061024 40.38339 3.9285727 -3.2377539 15.502264 31.966274 12.533183 -0.3830328 -12.447839 31.87047 7.163564 -25.64469 3.0045187 24.994295 14.328306 43.516396 21.371403 4.505143 -38.647846 5.930775 -0.16401164 11.142458 -9.08576 -16.314627 28.096056 5.847533 14.440351 5.6666384 7.005328 -3.2259977 7.6943526 -21.78434 -17.611551 15.12291 9.233373 -11.658833 9.565148 0.28832662 17.554453 24.380583 18.087975 -16.388327 17.150278 -26.408587 -2.3400104 16.629755 -13.942154 -15.240601 -24.904823 -17.772934 -16.844421 -8.10838 7.4395366 14.251386 1.9843955 20.979315 48.199074 9.3914795 -9.163062 2.1679428 18.40216 -7.3918996 17.50955 4.7720876 -13.094452 6.04539 7.679552 -3.8876772 30.653772 5.3100653 3.2200093 20.39571 13.974444 -27.802296 -4.805105 6.7391653 32.599766 35.845913 1.5275121 -32.089577 9.875312 6.4860682 -27.033146 3.2750866 -3.7030244 -10.624138 12.344235 -6.122063 -4.5728035 -6.6845818 -20.284195 12.336421 -6.519226 6.668708 -4.747769 9.886444 2.4599054 26.332186 0.5178573 52.063835 -6.61485 -2.9827151 -5.466326 -7.6601887 -11.869562 -29.224174 9.241851 -40.594955 7.9795895 13.332804 -2.1173391 -20.590578 -35.24573 -8.3484125 19.774805 22.854988 15.785358 22.050844 -9.2394905 13.258319 -33.165066 -3.9128976 45.97183 15.911048 11.550978	Bisperfluorooctyl phosphate is a dialkyl phosphate in which the alkyl group specified is perfluorooctyl. It has a role as a xenobiotic and an environmental contaminant. It is a dialkyl phosphate and an organofluorine compound.
126456521	10.965204 24.354788 7.9299865 -9.659618 6.1648555 -27.170238 -7.948313 16.922096 0.439992 18.427551 24.329212 -17.72695 -0.023231328 8.699095 7.1554704 -13.9837265 8.229237 2.9379258 -39.172565 13.020203 -21.376379 -19.862879 -19.607489 -21.688454 -20.640194 12.551596 5.181874 24.811779 -10.662897 -19.417479 -0.79184604 -6.3128037 -0.09089598 18.356853 28.713871 11.40368 2.5231218 25.521206 -0.5313679 7.7554865 -13.23338 -6.165083 -4.1953983 -8.718861 -22.5811 3.1443105 7.9860144 1.2806585 -5.554425 11.563038 27.581501 1.7550845 19.306292 14.254509 21.468256 -9.514355 1.7716451 -1.6129494 -9.41749 -14.129685 6.7817626 -18.497078 7.554454 21.057734 -0.52862537 -1.0167968 9.308614 1.8305511 8.781567 -6.452925 2.7029128 5.6478252 -22.298098 8.483413 -1.7120801 4.137317 -21.26695 13.970074 7.8998694 6.8819356 -11.289162 -10.80198 0.26451367 14.297983 4.071994 -2.4483826 13.319585 8.324114 22.0882 -15.110338 -2.338718 2.7423253 11.999851 0.3475895 -9.810594 -0.8879703 15.420285 -0.6707168 7.588192 5.5207543 12.471014 9.265815 -15.232347 -1.255277 -7.2699337 1.7864364 1.6109581 -2.2701516 11.4289875 26.892654 -21.435568 -2.6770537 -18.434675 -6.0256143 16.09485 1.2986948 -8.012049 4.310778 19.726973 19.61959 29.519287 -2.0775049 -23.329853 -0.49625638 18.573742 -38.08146 35.46409 24.613651 -5.807165 28.525826 19.788948 -5.7442718 -20.662497 21.547945 31.637978 -0.33053976 12.051309 0.39708927 33.72122 19.39004 -2.8770413 -6.53365 6.3874 20.189556 33.840385 -31.306683 -7.22511 34.34019 -28.0746 2.1669295 14.871024 1.0524497 -29.750256 2.31859 -7.6319847 6.783559 18.872902 26.577997 33.0851 -13.326011 -22.482426 6.2984343 -22.030561 -14.7439375 16.31599 -11.311359 29.947744 19.511253 -21.410868 3.1707547 7.837874 17.386587 10.903252 -5.293201 0.3767663 -5.202801 31.354862 12.620096 -3.3119547 -9.105238 0.6886661 2.571745 -10.421428 -3.5366066 16.556854 1.668019 -4.398948 -5.3120856 7.098276 4.120228 14.964013 20.067722 1.9414777 -2.6271515 -5.8823752 9.176276 5.573352 -0.2805958 1.3578355 0.90604967 -9.612739 -10.272356 12.839054 18.602274 6.2541046 -0.2358164 2.6510773 -6.5183086 13.563025 11.635644 -0.33750263 3.6400084 4.201804 -4.422145 0.7272443 9.027521 -3.1333718 2.1354504 16.997553 -4.2037444 -5.2020483 -2.3887508 -13.065762 10.379719 -27.551296 -8.219158 -10.993312 -2.475255 -1.8664418 2.1733203 1.8037078 13.542382 -5.6980925 -10.110047 3.183619 2.2362032 27.409187 -6.946875 -8.32736 -9.431481 5.6561966 -1.9790225 -0.7027636 -8.701594 13.23334 2.725474 2.8519642 -6.783838 -6.087959 7.293682 20.181246 9.090843 4.150117 1.7670251 1.6695888 6.295487 11.56118 -22.84139 -12.888899 -8.996845 1.4906895 -12.020822 -4.777122 -6.052476 9.103902 -3.3619413 10.224471 0.609215 16.864283 -7.8090158 -4.3521223 5.201912 14.780574 0.22165614 22.19044 15.142806 -0.7009467 -13.274752 6.8768167 0.46532673 -1.6741613 -3.68115 -11.423157 1.4656408 19.15895 -4.217785 -0.75184304 -12.032882 14.526961 0.90614676 19.960173 1.5392191 20.016596 -6.318094 8.537027 -18.69941 -0.85440344 9.579744 6.3426547 9.949662	5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA.
443486	7.592454 6.049838 -2.920979 -2.6091762 -6.006379 -1.1022823 -5.8253307 -0.0042838454 0.8331994 7.4391136 7.442272 -5.3335047 -0.1471691 12.886422 1.6818385 -0.11270662 12.177027 -2.2871604 -7.854355 4.2984104 -2.7834332 -8.401037 -7.3979073 0.11178828 -7.3684897 0.015838787 0.49007368 14.916504 0.14561641 -5.5227966 1.684607 0.9572929 -2.7044907 5.4940443 9.9870825 -1.1228914 -0.8448605 4.425898 -3.286912 -1.1354154 -4.4152446 3.8290734 11.88101 -3.9863305 -1.6224818 -3.5608804 1.7632742 -1.7142018 -0.43473548 4.227097 6.1730013 -5.9653716 2.760263 1.1274723 2.0270648 6.673257 -0.33688414 4.4784083 -1.7483709 0.50509244 4.9497137 -4.5881624 -3.6555574 10.820095 -3.4443052 -0.84662867 2.6919749 3.2273176 2.265795 -2.4713647 -2.600351 1.9827502 -6.11425 -2.3446622 4.126769 -3.575762 -2.7866185 10.102696 5.494158 5.1884294 -4.8070583 -1.7245823 -0.2837592 8.3718605 2.2841892 -5.7488585 2.6809893 -5.84652 12.68219 -5.407473 2.6677186 0.01133865 -3.717893 2.6304848 -3.1632144 5.045591 0.37359193 1.7345719 -4.0334773 -2.6202803 2.4967363 -11.472345 -7.0809045 0.35745522 3.95862 4.4220357 -5.9787564 -8.720412 -3.5916884 6.967928 -5.8364053 3.4087863 1.8669384 -1.5542264 6.15908 -5.2998276 -0.21832654 -2.204232 5.5603147 7.325178 0.7250187 3.2733858 -1.8718517 -2.7320604 6.302048 -9.804107 8.360564 1.3035864 -1.848603 8.231096 3.1471927 0.94704586 -11.105678 2.3416176 8.398416 3.3748844 3.6603422 4.23648 8.697673 8.592492 -5.140222 -1.3082789 -1.6698835 4.3765254 1.3888174 -6.083137 -5.9978266 5.5794997 -4.5276465 -0.6673075 -5.316482 -1.5619259 -9.159324 2.9743454 4.864477 -3.3100052 4.2508793 5.687292 5.3347015 -4.785084 -5.6149006 2.5428367 -5.3993225 -4.923024 -10.014811 -0.69895196 7.0962663 4.227383 -4.93504 -2.3418872 -0.13751976 5.0761743 -0.22288947 2.026848 -3.0916321 -3.026562 -1.0095406 7.843028 -0.4479006 2.8725684 -0.8653258 4.1550565 -5.7693415 -0.38723844 3.4560974 -1.789894 -6.692405 2.3558774 1.7372218 2.0317361 6.7940207 6.211955 3.7753012 -5.973334 1.9265537 0.5836665 6.0781417 -1.5659099 1.9898647 4.4417396 2.24578 -0.17085396 4.7865686 7.464412 2.1787221 3.0287392 4.7159977 -1.604493 2.888285 5.40177 1.266503 -0.37210575 -4.259979 -5.4765453 2.5863416 1.7990638 1.3887141 -3.7044897 0.61439085 3.3399043 4.7268505 -2.9066293 -4.116483 0.75766754 -1.639471 -6.051842 -1.2682045 0.18854256 0.46612385 4.4602666 1.082937 -0.10223086 4.329756 -3.900247 2.592933 4.119247 3.4015164 -0.43487975 -0.8155603 -8.621145 -4.310917 -0.673378 -4.2965407 0.89534676 -5.939735 -2.3465087 0.4140293 5.1601067 -2.3529088 -4.9396524 0.49993432 2.951642 -1.5187535 0.36515263 0.15856825 6.350843 4.2370133 -3.5864856 2.3625352 -0.6587375 -5.9848056 1.406927 -5.0085363 -1.8371847 -7.531827 -2.9531536 0.9072721 -1.2889435 3.8342283 -0.7990673 -1.1921005 -1.3947645 -2.1081696 9.065944 3.3219228 -4.2410192 -1.3214912 1.0637097 -1.7332374 -6.495829 -12.165671 -3.3733816 -1.599117 0.97184265 -0.921492 -6.7263284 -8.633906 -0.76842844 7.7297935 3.4469304 2.9422054 -1.0616007 11.579817 2.9496567 -3.56835 -11.705032 1.9310936 -2.6390862 -0.35884696 6.734899	Taxa-4(20),11-dien-5alpha-yl acetate is a taxane diterpenoid that is taxane which contains double bounds at the 4-20 and 11-12 positions and which is substituted by an acetoxy group at the 5alpha position. It is a taxane diterpenoid and an acetate ester.
149096	1.1940389 5.8079786 -6.3509836 -2.692876 -1.4737967 -6.0511527 -9.9933 4.335928 1.5510819 0.45270336 5.011319 -8.995196 -5.553983 14.614242 0.41778934 -0.14641482 10.240127 1.394325 -10.3298 7.3903313 -5.9911847 -1.6167678 -7.702347 -6.655625 -1.6311369 -2.8250573 -0.7807496 9.293171 -2.3308077 -3.2268806 3.244189 -0.7700448 3.4930098 6.4794807 4.004773 1.6100099 5.1184216 3.1727676 -2.1941335 -4.134576 -3.9803507 1.9891529 2.119498 -3.7794037 -1.6696904 -1.1335303 6.1160245 -5.637306 2.1514742 1.5271164 5.656716 -2.0081751 2.6665533 2.860354 -3.5140753 1.0316427 -4.271081 -3.0590007 -5.7183566 -3.118427 4.009961 -2.2880583 -1.8551532 5.534136 -2.9751942 0.6431572 1.0448834 4.1599526 0.98501146 3.5458999 -0.16428223 -1.2247894 -2.7892287 -2.1875496 -1.087962 -3.6239355 -2.2726247 11.071509 11.72287 7.491438 -2.69849 -6.2994266 0.48694813 6.09536 2.2598546 -5.608737 1.5095481 -0.9680945 12.60056 -7.4826393 -4.294728 -5.252115 -1.1594111 -1.1388222 -5.533565 5.1566954 -1.7760141 -1.2393669 -4.9552107 2.5553482 0.16465168 -8.3851595 -8.111116 -1.2112583 4.7973804 3.0044317 1.2439474 -2.8578 -2.2503374 4.372457 -1.1936327 0.24609709 -1.3970584 -1.4068017 10.914502 -7.047102 -1.8574594 2.163579 6.8286214 7.2148056 2.9275787 -2.0518274 -5.673189 1.4038818 6.5429406 -7.157517 11.083072 7.478395 -1.3921448 4.798072 3.6873684 0.25483322 -14.30259 7.178742 13.871165 4.101515 3.2706788 -1.2920417 4.3999705 9.326431 -1.0348791 -1.5441761 1.3006608 5.382378 7.031558 -4.07441 -6.119991 7.9647703 -6.2349806 0.3335722 4.4970336 -3.19269 -9.037052 1.5658338 -3.55379 -0.8793772 6.600753 3.0990734 3.7166545 -5.7429457 -5.0659738 -2.7782297 -9.684825 -3.132137 1.482444 -8.946427 13.62997 4.456734 -4.611485 -4.723356 -0.6816678 -0.69906545 9.780465 -3.0748963 2.1686366 -1.0359008 1.3795265 3.5637333 -3.5447965 4.1208277 5.462749 -0.37953386 -4.537893 -2.0463548 5.689801 -3.3211784 -3.6578443 3.867938 0.027281042 2.8756876 9.370494 -3.384601 2.010326 -0.9241172 -4.9211893 -0.9181985 -0.07506431 -3.3664045 -0.6316225 2.0612879 5.0240154 -3.2229347 -0.54797685 2.8279865 0.060769107 5.0075607 3.90207 -5.287464 3.90983 4.3761187 0.89019245 3.1638274 1.0088618 3.4488716 7.0896244 2.0748565 2.093876 -2.130102 -6.992008 -0.93481535 5.058964 -9.05714 -7.3609486 -5.8695955 -6.069072 -3.8339484 1.6092641 -3.57667 1.4914832 -3.230593 0.51452756 4.8015423 2.3423002 -0.90199566 -0.15586165 1.979593 -1.832423 3.1438744 0.3058182 -1.4620179 0.82483 -10.154045 -9.692372 2.68491 -1.7208136 -3.0679362 5.4426904 3.9860358 -7.028523 -0.7096444 8.795447 6.908226 7.87956 -0.12273796 -7.106042 1.2333256 5.5404916 -8.252262 2.843596 -8.277671 -3.6155558 -3.0394204 -6.9889703 4.7713785 -9.069548 -2.1523786 -2.2422662 -0.40285718 2.3350537 4.590734 4.3467855 -2.5296853 1.3570316 8.581768 11.578989 -5.246789 -0.095510274 0.9182767 -7.364585 -2.761419 -11.02532 -2.0435283 -5.461378 5.840053 2.560386 -5.9301353 -1.0291593 -2.0283456 3.0247998 -0.2565355 1.7195247 -3.7645202 12.344558 -5.0675225 0.95494634 -9.588893 0.6275455 -0.72226465 -0.7034383 4.823313	Levofloxacin is an optically active form of ofloxacin having (S)-configuration; an inhibitor of bacterial topoisomerase IV and DNA gyrase It has a role as a DNA synthesis inhibitor, an antibacterial drug and a topoisomerase IV inhibitor. It is an ofloxacin, a quinolone antibiotic and a fluoroquinolone antibiotic.
11087	0.13834357 5.2585034 -0.74664897 -2.0704203 0.2359277 -5.7777967 -3.926891 3.1168356 -0.82752806 1.5669913 3.7691054 -3.3822408 0.12988983 1.7171072 1.6817191 -1.1564708 -0.20934074 0.26186115 -4.244306 3.1612208 -3.585259 -3.177565 -0.29491648 -4.2051425 -1.1881127 -1.0384305 -0.49287722 2.3307872 -1.3936815 -3.2742953 -2.151113 -1.9697773 1.6194751 1.9069004 0.13543378 4.372856 1.2723197 2.9138217 0.33880535 2.507998 -2.8705099 0.44213757 1.1058125 -1.192692 -1.6552974 0.7301661 4.0657926 -1.5803852 -2.8198915 0.6489795 5.3094525 -0.3606942 1.2404892 3.0579722 -0.024063136 -1.6835966 -0.3925041 -2.2710557 -3.3410473 0.4203461 1.122331 -0.24670845 0.012222558 0.11121869 -0.69467163 2.9100692 1.2075186 1.8241143 -0.5809771 1.2000443 0.8650874 -0.1308986 -0.63681805 0.6952377 -1.5644641 -2.4106898 -1.8303512 2.2128565 5.043767 1.9836226 0.33184284 -4.243037 -0.31162328 0.3494041 0.103829145 -2.6629767 -0.9084022 0.23238581 2.3175569 1.0793648 -0.3899931 -2.113132 -0.07897377 1.7979468 -0.79614395 0.9255182 2.0375838 -2.43604 -3.8086884 -0.15015589 -1.6772968 -0.2717244 -2.4414458 -1.5525571 -0.35757828 -0.30412126 -0.13331932 -3.2004979 2.408714 -0.12604956 -2.8043458 -1.8126147 -1.6831312 -0.6049995 2.0576391 -1.6687119 -0.5895998 0.7038851 0.8087884 3.3793075 1.9542542 -0.6829155 -3.5206199 -3.8883076 4.375754 -1.9986225 3.0384583 3.3026772 -0.47610724 0.08350825 0.899064 -1.3387215 -4.500867 2.0892797 1.7159946 2.484364 -0.10273171 -5.2180185 2.941033 2.3870916 1.1504247 -0.60594606 -1.2785985 2.5583181 6.410858 -3.2057877 -0.5688855 3.722353 -1.7951368 0.7355424 3.9476597 -3.1843657 -4.9035535 -0.75302887 0.8690257 0.4909258 3.076088 -0.2418227 0.11275485 -1.9338294 -2.212705 -0.42790186 -2.9005735 0.006507233 2.0262747 -2.5581956 5.860607 2.7459204 -4.4410443 -3.35195 1.5872129 0.16195923 4.1532283 -2.2438617 3.365541 -1.210928 5.8059454 2.1519525 -3.1718822 0.33387265 3.675719 -0.85430145 -4.263926 -0.7018854 0.8235392 1.4235506 -4.6845098 1.9843854 -0.43386704 -0.21591291 3.9401772 0.8828149 -0.52436197 -1.878546 -5.921032 -1.242663 2.3613105 -0.30813465 -1.1481806 -1.0101446 -3.0658822 -4.52297 1.4844284 3.0448291 -0.16471623 -0.3714662 2.4679089 -1.7774899 3.82099 3.7368288 -1.748917 4.0693836 -0.03612325 1.8887998 3.3773553 -1.3555324 -2.1762419 -0.15521081 0.28748417 -1.8472161 0.7895689 -2.0712895 -4.182047 -1.465717 -3.2258253 -0.6883156 5.5747595 -1.7768729 1.064294 -3.0009875 0.8494997 6.112725 0.545652 -0.15476844 0.06611827 0.35801333 -2.602501 0.77092403 0.9533662 0.2722782 0.89718527 -3.0492425 -2.7264955 1.348111 0.27418804 -2.6985517 3.7275226 0.6226977 -3.7733738 2.1067927 1.3520736 4.301403 3.2962835 -2.0044308 -4.073849 -1.5550333 3.48021 -3.7425895 1.3779007 -4.761999 0.3192235 -2.0600333 -1.5155824 1.4451022 -3.4697757 -1.6569247 -0.0985374 1.4581765 1.7393664 2.1820295 2.0537965 0.74566364 3.457055 6.3319926 6.356059 -2.5660079 3.1438942 1.3345538 0.29856247 -0.8730937 -4.494803 -2.9556959 -2.3147817 2.4717977 2.4935439 -1.806232 2.2674425 -0.6979416 1.3155785 -0.6038583 4.4607387 0.90887314 2.6646929 -2.6599662 2.8232005 -1.5838732 0.64677167 -0.49458158 2.0673656 2.7238948	2-nitrobenzoic acid is a nitrobenzoic acid carrying the nitro substituent at position 2. It derives from a benzoic acid. It is a conjugate acid of a 2-nitrobenzoate.
521535	-2.3305435 1.8329769 -0.8652317 -2.0948102 -2.1373682 -5.756383 -3.4891489 -0.08615332 -0.33939585 1.7591324 5.1402645 -4.2168794 0.9232026 4.6671634 3.24371 -1.3291621 2.0708892 -0.67208123 -6.8698936 2.8879569 -0.23269373 -2.59165 0.23655741 -3.918417 -0.8156103 -1.79546 -0.3389275 6.643152 -0.8869656 -2.9834335 0.9255422 -1.9926684 1.8986658 2.7421894 0.5294471 3.2013967 0.40850884 2.4074526 1.7747563 -0.081246294 -0.33315146 4.729632 -0.6270011 -4.860922 0.94758403 -3.3636227 3.4902227 -2.4729304 0.73524207 3.2034645 5.17636 -2.0555568 2.2959068 3.0866961 1.8358346 -0.21021062 -2.0060208 -2.8625317 -2.4636097 -1.0173352 -1.0529411 -0.5104135 -1.3421794 2.848313 -2.260558 0.56176364 1.803899 -1.1723341 0.88524795 2.1176913 1.703014 1.5350479 -2.8548396 1.6570181 -1.7695713 -1.3852476 -6.173198 3.713023 4.2914314 4.2564454 -1.4475801 -3.0954077 -0.81702757 0.8136581 1.505337 -2.0777686 -0.949347 -2.079695 5.323427 -0.82606477 -2.479644 -2.018305 0.78056014 2.020995 1.1100515 0.83196366 3.4036698 -0.4118324 -1.3077335 -2.0063236 0.333909 -4.014565 -3.6665757 -2.2583234 -0.06492378 1.577518 -0.980937 -5.608702 1.396489 2.3940773 -1.2660588 -1.9858581 -4.2285895 -0.940348 4.2508907 -1.573921 2.4279096 2.6156023 0.6194979 3.0010993 1.0948206 -0.4039392 0.11818305 -0.6459898 3.505172 -5.973835 4.950509 4.173611 -1.549568 2.7704804 2.9333174 1.4139774 -7.0083637 2.847924 4.794569 2.6862411 -1.2375097 -0.3231179 4.558052 5.1395345 -3.08309 -1.5628742 -2.769139 1.8885114 5.5578427 -7.3020234 -0.8551172 0.7979208 -3.1848836 1.5897729 2.5829809 -1.3239849 -7.988597 1.8458436 0.97807026 1.1536659 3.245739 0.18558416 3.2777784 -4.3508344 -4.9303217 0.17248929 -1.2181156 -2.9441414 3.6984076 -2.516057 5.253189 5.1470103 -5.08528 -0.825345 2.1387644 2.5494905 2.8705444 1.6638782 0.9998421 -1.9257313 3.9684875 4.5540547 -3.6116219 -1.6307852 3.186899 -0.032144353 -4.667841 -0.6490926 1.3536988 -0.5800842 -5.4716153 2.834054 -0.46693075 0.9458462 2.714856 -0.36458918 2.04955 -0.6799935 -1.3890902 -0.82319444 3.6957848 -0.5474681 0.3481487 0.0757165 -0.5991291 -3.1001122 0.98660433 3.2700558 0.016035896 0.3878637 0.5757188 0.5233285 3.2488205 2.9658225 -1.6659274 2.4501753 0.59335977 -1.4296124 3.1334095 1.7432584 -1.3891476 2.0348787 1.3078314 0.25314546 2.1365345 -1.5071181 -5.158588 0.27221927 -3.7312984 0.6195573 3.7167435 0.496307 -0.048186153 -0.55233824 2.1764529 5.966184 -1.1549265 -3.1529121 -0.19043714 2.0494697 -1.2215532 -0.42507303 -1.5485144 -1.067671 0.44588736 0.373635 -0.56522197 -0.31204146 -1.1366158 -2.018269 2.6441333 1.1302105 -2.534857 0.7926549 0.5273534 2.8002439 2.5759294 -0.27873796 -2.8406909 -0.3106625 0.16429363 -1.3724763 1.1418375 -2.6050425 -0.6752271 -3.3119833 -2.4597423 1.1879033 -3.9373968 1.3467399 -2.4170072 1.6091813 0.64311033 1.0224458 0.53999907 -2.958763 1.624561 5.8726835 4.7982974 -3.2503266 0.846766 2.4520903 1.2023029 0.32280087 -6.750501 -2.245236 -3.3427181 2.830973 2.50495 -2.3492556 3.7047763 -0.20917663 3.3422847 -0.3728441 3.1191254 1.4501122 4.6157346 -2.7771018 1.0448811 -4.0619 -0.3191852 -0.48798943 1.7559705 4.157002	4-acetyl-2-methoxyphenyl acetate is an acetate ester that is phenylacetate substituted by an acetyl group at position 4 and a methoxy group at position 2 respectively. It is a member of acetophenones, a monomethoxybenzene and a member of phenyl acetates.
25242323	1.0826105 4.2763715 -4.392904 -12.081307 -1.7397946 -13.175568 -11.090183 10.800783 -12.026464 12.824447 14.225793 -18.488148 5.6790533 6.3769937 1.9062536 -11.063704 14.8968935 -1.5886186 -26.473614 5.56747 -15.276318 -6.555471 -1.3754301 -21.959955 -7.5167923 -0.501112 7.0945635 19.535053 -15.930794 -12.462003 -1.6933678 0.18012315 6.744656 18.493044 5.0715923 11.103988 2.1591754 6.77001 -0.69406044 13.374083 -6.0070763 -0.52866673 -3.7722156 -9.66 -16.379642 -3.4696262 11.021383 -4.2391405 -5.85962 12.411972 11.80025 2.9451451 7.2389355 7.5972333 6.2319784 4.290178 0.9214539 -7.3309193 -6.5437803 -7.1181326 5.345404 -9.527787 11.731085 12.903392 -4.97215 4.4865203 8.220382 7.422664 -1.697268 5.6094394 2.3890076 10.970727 -20.552088 6.6465054 -4.602224 -0.43394032 -10.01316 2.4871364 12.524733 17.589012 -10.243749 -6.662273 -5.62021 14.263487 4.8984528 -6.6576695 6.044521 5.3982434 17.339039 -2.7766526 -4.4658756 -3.157294 -0.02614781 8.560371 0.5681713 4.4738593 3.074131 0.9000805 -4.2657566 10.436945 3.9804251 4.8410006 -5.2285714 -4.153059 3.2784152 -3.348099 -0.35128748 1.5811844 4.5933237 15.543999 -16.632013 -8.777729 -19.66745 -4.7567935 5.2044854 -7.6193724 8.012049 3.6688423 3.454827 17.3657 5.8513765 -4.2709746 -8.410536 -3.2727585 6.599699 -18.686426 18.45365 20.205074 3.2990468 14.10512 22.512297 -5.8143907 -14.087379 10.460536 10.525211 -5.185683 -8.547826 1.3917468 19.694464 6.458319 -13.207696 -10.284989 7.6679997 13.262589 25.515625 -25.21289 -8.256479 14.077535 -23.067013 4.1088247 11.996911 -8.258035 -18.395697 9.3281355 -5.2984085 0.47838828 8.364885 10.339692 14.305784 -12.584026 -10.149706 1.6480075 -10.845091 -14.472388 8.605221 -6.526525 24.089687 14.32577 -7.539954 -6.348696 -2.6881335 11.66357 5.934258 -0.3834048 6.0806174 -12.779433 24.029617 14.913998 -21.806637 -16.285362 20.780182 -8.32189 -9.523714 -0.67492956 13.771846 2.1449313 -10.163945 2.2020833 6.915997 7.9902406 20.348305 9.46532 1.6322994 -8.883676 -6.2175994 7.1460376 2.6202989 -3.4874556 4.552244 -2.125137 -7.2095857 -18.487318 4.7197275 5.610797 -7.7094784 -0.28769264 3.7357452 1.2435023 15.028281 5.965957 2.005747 14.209665 3.6031313 -0.12222908 8.820477 9.373655 -10.058905 7.689752 7.6997886 2.326459 5.107231 -9.489543 -11.0381775 0.6665922 -25.839558 1.1885139 1.5025953 -6.8594604 -5.705652 2.2748332 0.12979504 13.595426 -8.6814165 -5.99777 0.30949825 6.937001 7.3976774 -1.0751122 6.9126897 -2.9893796 9.958051 -0.46334863 0.9936394 -3.631205 0.6345579 -1.5048797 8.343613 -1.7846445 -7.07008 11.203034 12.754307 14.086203 6.7520843 8.947453 -11.781229 4.5927486 11.34883 -15.166585 4.9990506 -6.3809133 2.3825872 -6.437182 -12.445523 -2.9446337 -3.3446238 0.76959056 5.0766006 10.679254 12.7991495 2.038394 -4.008735 -4.778953 7.2715816 14.329732 16.038012 -10.688314 -2.8823671 12.392266 -0.5980314 -1.8904223 -18.305689 -12.2323475 -15.566749 5.234891 15.689827 -3.9979963 3.0101135 -1.615696 12.16228 -0.5699358 17.970675 0.68664044 17.501831 -8.112874 0.34954852 -16.751757 5.2269826 12.693716 5.9986925 7.099917	LTX-109 is a tripeptide that is the 2-phenylethyl amide of L-arginyl-2,5,7-tri-tert-butyl-L-tryptophyl-L-arginine It has a role as an antimicrobial agent and a peptidomimetic. It is a tripeptide and a monocarboxylic acid amide.
161367	0.46711132 2.0832334 -2.3430936 -0.8981103 -1.8147881 -2.167774 -3.6685014 -0.31586438 1.1196766 2.6348298 0.57435954 -2.1473958 -0.82282865 6.263891 0.5465609 -0.064633936 3.5970016 -0.71825564 -5.560952 2.9233854 -1.8218201 -4.9795485 -3.668388 -1.1338612 -2.8588846 0.41516742 0.37887508 5.8438478 0.28808296 -2.748133 1.4926171 -0.7416915 -0.042524114 2.5403795 4.8268757 0.07353866 -0.40239328 2.5101905 -1.9511787 -0.40545294 -2.1852705 2.3444505 3.3533475 -0.7932788 0.03309755 -4.2904224 1.1274015 -0.96261656 0.32476217 3.7707303 3.7540216 -1.97086 2.2787318 -0.12490933 1.545863 1.1013134 -1.1724758 0.7643355 -0.5932583 0.788394 0.88112974 -1.7666774 -2.0104127 3.6127362 -0.970537 -0.100359835 1.672366 3.6764846 0.96820843 -1.1349037 -1.450155 1.5398964 -2.392548 -0.6687503 1.1400099 -2.504654 -3.3488371 5.3271646 2.1658568 3.0224967 -2.1184573 -0.6232726 1.9678173 3.0922015 0.917848 -3.1500952 2.6533446 -3.1746507 5.574508 -3.3254516 -0.34733897 -0.08201417 -0.14358605 0.6686172 -2.729856 1.0855756 0.21962985 1.6131202 -0.8608232 -1.6328443 0.76384133 -4.17159 -4.6208043 0.03479546 4.8518963 1.2049965 -1.0904409 -3.120128 -1.9713581 1.8857921 -1.9510012 0.120514676 0.031901177 -1.0560441 3.8353498 -3.404221 0.82874334 0.7282363 3.2444975 2.370443 0.4373382 0.31784165 -1.794198 -1.3247992 3.416965 -5.3066535 5.871673 0.76948345 -2.253983 2.6174421 2.9758344 1.4624346 -4.3494043 1.8358185 5.592792 1.5049827 2.6097121 1.2399803 2.514621 4.639257 -0.8848805 -0.8491082 -2.1604388 1.4956279 2.089071 -0.79251754 -1.179547 2.513505 -3.457348 -1.0534934 -0.0054052025 -0.82161516 -5.578634 1.8098203 1.2745807 -2.2522023 3.9315886 1.1355807 1.8092824 -3.1572568 -3.9547393 1.568451 -1.8708735 -1.3561463 -1.0472875 -1.4163929 4.6799707 2.6295488 -3.053026 -1.8093414 -0.53432953 2.2619705 2.0668542 0.61259735 -2.1415088 -2.12428 0.19995604 3.501103 0.12771302 2.000743 -0.2747275 1.8902316 -3.5860283 -1.8010027 0.5537738 -2.1461349 -2.5299163 0.9142911 1.6915636 0.81506246 2.235008 1.3817027 0.70182335 -0.7071571 0.4827919 -0.09297353 1.823767 -0.51848114 1.1354651 2.518392 0.39588857 -2.2692235 0.52044886 3.8603015 1.3621039 1.4995438 1.1575243 -1.806754 1.2550968 2.13188 1.5095079 0.595073 0.61044675 -1.6661983 0.14031993 2.2814147 0.22001703 -0.093753934 -1.3838232 -1.4210029 1.0397594 -3.7441673 -1.1594813 0.5515046 -1.3952482 -2.8195117 -0.48855162 -1.1486064 -0.4906934 -0.22135554 1.0005921 0.8769119 3.46023 -0.87305844 0.28201094 0.36953887 0.33427435 0.5860364 -0.5103521 -2.3354745 -2.5564578 -2.712139 -2.8329132 0.6679459 -0.65838635 -1.696444 0.46792907 0.6329452 -1.9675984 -4.358613 2.1212 1.6215472 -0.7734798 2.3778114 -0.12828559 2.6687725 2.7155073 -2.5089905 -0.1915001 0.22836183 -2.9877589 -0.46872294 -2.7045078 -1.1895163 -4.138467 -0.60499585 0.12543634 -0.3806468 1.0452106 1.5706022 -0.46119043 -2.6380568 -0.7000061 1.7603495 2.7158937 -2.8046083 0.15829107 0.69664574 -0.28846085 -2.1394103 -5.99701 -1.7716837 0.0002603531 3.2477596 0.59285617 -3.8722749 -3.8905323 -0.32384437 3.6976402 1.3898424 -1.4661072 -1.1175517 5.6406136 -0.17307858 -1.0014502 -5.9674563 2.0767314 -1.8141907 -1.7559531 4.2527447	Cis-trans-nepetalactone is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aR-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It is an aphid sex pheromone and cat attractant, and exhibits antibacterial, antifungal, and analgesic properties. It has a role as a pheromone, a plant metabolite, an insect attractant, an analgesic, an insect repellent, an antibacterial agent and an antifungal agent. It is an iridoid monoterpenoid and a cyclopentapyran.
7866	-0.963718 0.7363166 0.47624156 -0.5265067 0.7648137 -3.3508391 -0.4676195 1.2199066 -0.36293483 2.166439 2.5514858 -2.79201 -2.0236993 1.1641643 1.6651319 -2.6155162 -0.53499776 -0.8420826 -3.3142638 2.1824276 -3.4910827 -1.6646562 -1.5117565 -2.2728229 -0.15905248 0.3912297 0.56423086 1.6826602 -2.8583937 -1.3597786 -1.357543 -0.46866977 -0.80349827 2.902877 1.3934817 1.7770605 -1.1319954 3.4267752 -1.2772305 -0.25643733 -1.2007825 -0.9690634 1.7731299 1.5913957 -2.7502787 1.1243078 1.7336307 -0.08327898 -0.7676246 3.3851252 0.06687252 1.509575 1.9567966 1.2239164 -0.9145051 1.1335645 -1.3008692 1.1133957 -0.91569686 -2.065167 0.8477951 -0.4798293 0.825423 0.36952126 -1.9165593 -0.07357489 0.39030606 -0.25108236 0.44484672 0.09205046 1.3943787 -0.55975336 -0.045319352 0.24187176 -0.8511255 -2.1239765 -1.5069793 3.5857964 1.623523 1.928223 0.77035236 -1.5556546 -1.193817 1.1826307 0.2724644 -0.27642053 -1.489154 1.3639569 2.6643083 0.12941521 0.103545815 -0.24801686 -1.1152209 0.68897676 0.20637879 0.24347368 2.2254663 -0.9719089 -0.69448817 1.7606974 -1.9956487 1.325159 -2.9317582 1.0919644 -0.3239406 0.5078506 -1.1236643 0.17524666 1.2458262 1.0236126 -4.88651 0.35613108 0.09429708 -1.8887551 1.0685198 -0.45566314 0.18178628 1.3152415 -1.4169917 4.898361 2.6326463 1.1141688 -2.8799326 -1.8959159 1.1964211 -1.1567547 3.024693 -0.13191588 -0.49992096 1.5174779 2.129833 -1.2573912 -0.58344996 1.9404572 1.3336043 -0.34024405 2.5088027 -0.8383631 2.9546452 1.3264397 -3.2327054 0.33220664 1.0000918 0.42408884 4.093917 -1.0567538 -2.8667269 2.766715 -0.88051385 0.5682807 2.5968041 -2.128018 0.98435783 -0.8837484 -0.60907245 0.9411954 2.0264852 0.6424227 2.971967 0.17645247 -1.4114083 -0.20256346 -2.8157096 0.44857848 1.071503 -0.62959146 2.4556563 0.24608988 -1.9868888 0.38372833 2.3492897 1.5599078 1.4188148 -0.31035545 -0.9766348 0.91303337 3.762154 3.3356636 -1.7455717 -1.8401648 -0.5279601 2.203597 -1.9894997 0.7584172 1.0095075 1.7467265 1.035686 0.34426072 0.8257662 0.36653936 2.1946023 3.2157295 1.33338 1.8824217 -0.27887172 0.117229596 2.3530047 1.0894634 -0.3412528 -0.30705315 -1.5525619 -3.1657176 2.8943248 3.1925087 0.99276173 0.9603391 -0.5866908 0.37719634 0.48616436 2.4256167 -1.2031918 0.4360098 -0.8417615 -0.60340106 1.0301481 -0.20904472 -0.76432645 -0.83925104 -0.642647 -1.3522998 -1.9066281 0.4540407 -2.10468 1.7300954 -1.0881284 -2.3687081 -0.807664 2.4740944 0.8551637 0.85237294 -0.48883837 1.9716543 -0.44538054 0.88245696 -0.20488603 -0.05212019 2.1124418 0.49082005 -2.4529674 -0.68320847 0.04397933 -0.9180205 -0.7136555 -0.19339046 0.10179797 0.93425184 2.4584517 -1.3692713 -1.5921355 -0.031721674 1.3069441 1.5198389 1.1005011 0.54499304 -0.93922657 -1.3200406 0.91302073 -1.8624381 -1.1824547 -0.8856487 0.7850683 -1.991928 0.7995003 0.8629696 0.8043027 -1.5562575 1.8653252 0.88134444 1.2107632 0.76606613 -0.24164309 -0.72572446 0.1065563 2.1279328 3.6567109 1.7171944 -0.21042052 -1.7622803 1.9044033 -1.4020982 -2.033609 -0.6011903 -0.48863703 0.6255358 4.8820724 -2.7836204 1.4627466 0.23372096 4.05194 1.7620159 3.1202402 -1.6851821 2.874979 -0.9329766 -0.16248834 -2.0845807 -0.72978044 0.37341866 3.1954901 1.6363246	Isethionic acid is an alkanesulfonic acid in which the sulfo group is directly linked to a 2-hydroxyethyl group. It has a role as a human metabolite. It is a conjugate acid of an isethionate.
25203738	-1.2043787 2.8273523 -0.8862517 -2.274031 0.3572741 -6.1183367 -6.182098 -0.36371166 -1.432117 1.7297828 8.254384 -7.76005 2.2711048 12.536512 7.5363855 2.6535718 6.0758777 1.7285115 -8.093715 5.770219 -3.4192271 -3.1120007 -0.8789036 -7.914226 1.6715358 0.39140594 -1.3059019 11.256804 -3.2924604 -0.47929764 1.7572721 -2.1154952 3.872518 3.9406886 1.0208654 1.4645532 0.78319454 2.986156 0.17382511 -3.269373 -2.996098 0.09308748 1.578779 -6.559755 3.9161506 -5.966678 7.8406763 -5.3557553 2.8060668 7.0076637 5.378264 -2.5055194 3.7947745 3.020063 -1.1712091 2.7947822 -6.310825 -0.99203825 -2.7427235 -0.5774334 -4.675667 -2.5584188 -4.52781 5.2640953 1.80983 -3.47637 -0.33757278 -0.14544696 -0.62256175 3.977739 1.9494234 -0.12487895 -0.69140327 0.45036197 -0.70693594 -4.879336 -7.286157 10.971374 8.796567 6.889764 1.8716781 -3.0259185 -0.84707373 1.2822595 0.78046966 -3.6265354 -0.50821656 -5.3124347 13.18828 -3.884196 -0.050378874 -5.4382834 -1.1245344 -0.19090079 1.5233616 2.7720044 0.5066325 1.6822444 -4.436023 -0.32390726 1.7161857 -8.74728 -9.014397 -2.2799382 5.288539 3.3339765 -1.6126595 -6.6979623 1.9059395 1.3328137 -4.506792 -2.5923011 -2.6299462 -0.51378083 8.8145075 -5.2597823 1.1982197 -0.92553085 3.0784016 6.0638437 3.8215563 1.5932827 -4.926571 -0.9898274 9.972215 -9.96236 6.5829763 5.096211 -3.2236674 3.5789154 2.1315866 0.91460043 -9.109255 -0.4526181 9.233557 6.8905983 -0.42175168 -2.044637 4.456737 6.9185944 -6.3996787 -0.38326624 -0.5899019 3.2728264 7.262628 -7.264135 -2.0034428 0.038199745 -6.5031295 3.7400079 5.3949957 -3.255375 -13.369017 1.9766147 -2.6796029 3.0449054 5.955227 0.6465487 0.9320905 -6.2902346 -3.7247195 1.1771637 -3.2796602 -3.3560197 6.1807876 -2.968718 9.264519 4.7664375 -1.7782527 -3.9446661 -0.68782353 2.5477755 5.4045596 -1.3631705 1.0190431 -2.008247 1.6370227 3.5330517 -6.54462 2.8366706 3.8019748 -0.2165719 -8.329522 -4.5322123 5.5399704 -3.729129 -5.387148 3.434124 -1.1773194 3.5417135 4.9120245 -0.55584764 2.0258977 -0.01273945 -6.472957 -0.17127794 3.8569584 -2.5937653 0.5898208 -0.3833803 4.400023 -7.438244 4.692004 2.5939283 -0.12118968 -0.1053037 -1.9349111 -0.3991034 2.528465 4.0201426 -3.0912666 4.8969326 0.86308867 -2.4914525 4.228193 0.6066541 -1.6227622 2.2228768 -0.92815626 -2.9904325 6.129708 -8.84983 -5.117923 -1.1134017 -6.321409 -3.7480996 6.3390975 -2.8058631 0.9788123 -4.38039 4.52695 7.7448134 3.1568763 -2.5347378 -1.9642818 1.8477324 -2.2900226 2.178816 -1.0718443 -1.7199706 0.6094092 -6.242198 -3.7663693 0.6715927 -0.7793407 -2.2971833 3.0013306 0.7890156 -2.54462 1.5291091 0.874639 7.5414405 4.385764 0.79209185 -3.4593222 -0.5587254 2.4621937 -8.153283 1.5868104 -4.512771 -2.0959954 -3.8819058 -6.1174316 1.5796216 -9.459259 -1.1182897 -1.4477196 0.7264159 2.7552867 5.7813225 2.7783341 -5.4068937 -1.2219036 12.322019 9.485968 -6.111698 3.491903 5.6654825 0.095440514 -2.38795 -11.692774 -7.869243 -8.58247 5.5413446 7.470862 -6.601917 3.9123073 -0.9459991 7.5488496 1.2507101 0.6299792 1.1103092 8.776691 -1.0808077 2.0388007 -5.1221232 2.4144356 -4.5626397 2.0762806 4.3137918	(S)-3'-hydroxy-N-methylcoclaurinium(1+) is the conjugate acid of (S)-3'-hydroxy-N-methylcoclaurine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-3'-hydroxy-N-methylcoclaurine.
122198215	-1.3985091 5.035831 1.6698854 -1.9883413 -0.46509936 -12.539721 -1.5865483 0.836386 3.216377 2.08552 2.0723455 -3.4978209 -3.285464 4.680879 3.5764277 -1.7560534 2.4296036 -2.5730336 -12.060741 6.2517776 -4.4809303 -6.557532 -3.461583 -5.3633084 -2.897758 0.87765014 0.5431805 4.508878 0.40766245 -2.6839128 -0.6966521 -1.1272285 2.9547186 4.4841704 6.6108127 1.7537608 -0.04479055 3.9479818 1.4792303 0.8976629 -5.9869504 2.3683374 0.021854699 -1.4956943 -0.9703331 -0.8673428 2.7611885 0.11559886 -1.2023302 8.7841625 6.324953 -0.8515595 4.556167 1.4438311 4.8184433 1.066118 -3.201778 0.8259039 -3.490869 0.17491017 0.83487874 -2.5650449 -0.9987654 1.8960727 -2.8954601 0.84534335 1.0765824 1.6943028 -1.4242711 -1.7504383 1.3045069 3.2373838 -4.2083926 1.5259526 -1.4265826 -4.6917663 -8.953857 6.7754054 1.7697855 3.7795591 -2.3066983 -6.0801454 -1.800807 0.6195107 1.3569942 -2.256827 2.62115 0.43934414 4.7511635 -1.6984632 -0.9663272 -3.7184005 -1.3355533 2.3190622 -0.30406004 -1.0100887 3.1220148 1.2895242 -2.831852 -2.2577643 3.0170937 -3.713273 -7.2209854 -1.3581277 5.1468034 2.2838469 -1.166724 -2.6982343 1.5045598 0.2835664 -3.8262408 0.32979637 0.32539162 -1.319344 8.966175 -5.557026 0.28635263 1.6963265 4.755558 4.5461965 5.1283755 0.26438326 -6.3791056 -3.3098848 5.22381 -10.243214 7.214442 5.369963 -5.8053026 2.6706111 1.038781 1.4493337 -7.3682585 5.023673 11.406282 4.940776 1.8362886 -3.796834 6.5741367 6.740183 -3.5612814 -0.7505036 1.3170497 3.792625 12.905763 -5.8330107 -2.8645945 5.4301667 -5.528537 1.7394205 7.566709 -1.0839064 -8.512033 1.0757205 -0.975868 3.6201043 8.5607395 1.7782912 6.172627 -5.459189 -8.275852 0.8952992 -3.469258 -1.6381676 4.5033116 -2.9654553 15.59867 4.493917 -5.1317053 -1.8401537 2.5203505 3.3502867 5.6364746 -1.0003525 1.3286463 -0.67852056 5.6369243 4.583916 -3.321269 0.19281164 -0.29738513 0.40125924 -8.141079 -1.010847 1.7054877 -2.5584657 -2.005225 -2.1510477 -0.35698617 0.44669014 5.8745656 1.5260286 1.6563764 2.3517716 -4.004387 2.2813919 3.4624352 -0.024957757 -0.28604582 -0.61923873 0.39864728 -4.2563095 3.655374 7.385438 1.5501273 -0.36339164 -0.40126497 0.43143007 2.8055239 4.92173 -0.21525824 1.542754 -3.3451047 -0.8912067 1.3118848 2.690124 -2.5526354 0.49079975 1.6775182 -3.5334888 0.8785765 -4.777716 -2.9466221 2.548515 -4.402859 -4.7256107 -0.0027912706 0.3870982 1.6479908 -0.6083949 1.196939 5.4020514 1.6583723 0.2548166 -2.016013 0.1274784 2.8605013 -0.31075418 -3.9709282 -2.716514 -1.0481162 -3.1604025 -3.0707328 -0.28640905 3.5001442 -0.82297003 1.6949914 -2.0602303 -2.475377 0.13778494 2.280257 4.3289485 -1.8514702 2.3873644 1.1375568 4.158651 1.5757565 -8.6384 -1.4720148 -0.20875627 -3.4836483 -3.0647206 -0.93957144 1.5920714 -2.8087144 -1.8481829 1.0688052 2.1434255 3.9505908 1.882199 1.2979759 -0.1153065 2.211334 5.643776 9.1949215 3.7488222 2.247165 -0.5486496 1.8971941 1.551187 -2.718195 -4.9248223 -1.8910172 1.4739351 5.349321 -4.7115126 0.046539992 -2.5719342 6.798077 1.5216609 3.3532455 -1.1826899 8.965728 -1.6479491 1.9181559 -7.16857 -0.26862144 -3.117132 4.862424 2.7627583	Catechol beta-D-glucuronide(1-) is a carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy group of catechol beta-D-glucuronide. It has a role as a mouse metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a catechol beta-D-glucuronide.
10326614	3.6449337 8.1015 -0.15037242 -6.4524794 -4.3232307 -10.415496 -8.787207 4.4245896 1.1618968 8.059374 12.223224 -9.7594385 -0.35443386 10.946694 4.7616863 -4.323403 14.446698 0.3349517 -18.33386 6.0757904 -5.551675 -13.946677 -4.402753 -3.918719 -7.7006617 0.25606558 -1.18326 18.00196 -3.4472897 -11.45383 2.0434341 -3.7706676 -0.81858265 9.7418 11.735706 3.1846614 0.27076626 9.796349 0.3999604 -0.34422308 -7.612261 6.3330917 8.818846 -10.023326 -4.6887116 -4.6378627 4.6277866 -0.5683805 0.38145497 10.921143 12.5109825 -4.7921476 8.984466 4.830492 3.8164062 6.2642 -5.8194036 0.35232842 -6.6517096 -1.5860897 4.9811983 -10.704573 -2.919582 16.568357 -4.0006995 1.230305 4.913038 2.8095293 5.8732786 -0.3273397 -5.9932947 1.2201345 -11.387707 1.8585695 0.12357177 -2.5707889 -11.914202 17.778019 6.7597938 10.513423 -4.000872 -2.6506743 0.5765687 8.573426 1.750983 -4.954794 4.830151 -3.0644197 19.507778 -6.9148583 1.9249942 -2.9076452 -2.7384741 2.5494797 -1.7191745 3.5385613 5.0370193 4.360082 -3.082379 -5.739948 1.3920939 -11.836491 -10.764757 -2.4930212 3.177322 6.438136 -2.2201753 -13.89553 -3.1247861 12.081045 -9.442342 1.0192469 -3.1446464 -3.280747 11.41034 -4.9461446 1.017947 3.3145895 9.564289 12.076425 7.913629 0.68263537 -6.889379 -4.3722305 13.507759 -20.68348 17.33472 10.068208 -1.3179036 11.140492 8.004236 2.680209 -15.043521 10.989574 18.816212 9.568046 2.4027498 0.56768686 14.526045 15.00994 -5.5820203 0.22366247 -4.132103 4.834605 13.78856 -16.668812 -6.7551904 7.921404 -11.381011 -0.34240705 3.5754416 -0.9565289 -17.490984 2.3672261 0.5418671 0.16603285 10.680832 7.484146 14.090757 -11.812446 -13.261122 2.978473 -7.2771645 -8.702852 -1.7563114 -3.251562 23.799326 10.651879 -15.892771 -2.0500011 6.338735 12.107047 5.8009443 3.9485917 -3.7421012 -4.8364844 7.1085224 9.327822 -6.0838766 -0.47611952 0.348566 1.8948352 -14.229751 -0.5610873 6.339039 -0.48405227 -11.016362 5.8531904 1.6822157 2.4917917 11.852895 6.92568 2.2665155 -2.2028892 3.175411 -4.6970525 11.190359 1.1119761 -0.13194636 4.0850215 -0.62268054 -5.589658 3.3453882 12.275773 0.4804234 4.2552166 7.0208316 1.8162133 7.586899 10.632874 -2.2984142 1.713031 0.22788599 -7.7817616 4.1906996 4.54501 -3.5337608 -0.87391984 2.9803684 1.0297657 3.923918 -7.840374 -12.480338 1.7521808 -9.42849 -3.8880308 0.14848965 1.7213924 3.2163935 1.442806 6.7473583 8.782391 3.6246524 -6.5123696 -0.8604769 5.5644693 7.870779 -0.55584264 -7.7713184 -8.5518265 -2.7875764 -2.1070821 -8.720476 2.2889757 -0.9398284 -5.5089583 4.2820945 2.7484272 -9.595875 -4.5819955 5.348785 4.7761364 -1.0877396 -2.9526649 -0.66805613 5.816041 7.067831 -8.162124 0.7590716 -5.1813073 -4.257207 -3.1412668 -5.980831 0.7086053 -4.199961 -3.5606089 -2.14946 -0.8212271 6.885099 0.5830198 2.9878857 -6.476338 2.203843 14.793239 15.66292 0.9926127 -0.79544395 0.8341308 1.0104622 -3.0759547 -13.787911 -6.861807 -3.9833195 8.522394 5.5543427 -4.732477 -2.4004195 -6.516117 11.005094 4.4707117 10.125105 -0.4064948 18.76512 -0.36581126 0.57448065 -17.062819 3.9610593 -3.9969513 3.791988 10.495554	Pyripyropene I is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a sesquiterpenoid, a member of pyridines and a carboxylic ester.
117967467	6.0133867 21.365295 3.9877512 -6.3281293 6.692222 -25.938137 -2.9155817 15.04961 5.36015 12.959231 14.971577 -15.291749 -0.90040135 8.842475 5.360141 -7.759512 7.5492444 -1.5406222 -34.252945 15.327393 -20.711096 -18.764454 -18.6745 -16.595308 -16.752216 6.629804 4.7749944 17.465466 -7.4564867 -14.677611 0.1649557 -0.112978384 3.0694082 16.487656 19.546808 8.296533 3.6607106 18.229486 -0.055311948 4.0385046 -12.463076 0.83615994 -5.18362 -7.944996 -19.282053 0.4384594 7.0101123 0.90191853 -2.0454712 10.957175 20.12608 -0.10193485 11.54833 11.41776 18.333433 -4.6678705 3.5911624 -0.55213296 -8.120846 -13.166218 3.792243 -12.96384 12.986307 17.639147 -5.1292467 -0.4567241 6.2784114 1.462414 4.7808228 4.3902473 0.45981824 7.7173734 -21.56741 9.381919 -0.8683114 2.913608 -17.990555 9.341695 5.7779727 6.6662874 -8.937095 -9.224648 -0.68824124 9.684151 2.0817657 -3.7585917 13.13609 6.949417 17.455671 -10.248061 -3.831464 -2.3456802 6.502758 4.0212007 -5.5696073 0.81019235 14.18615 -2.5533388 5.616773 3.1344812 10.380354 9.451815 -12.291713 -2.7696161 -0.2959048 -2.7650533 0.1159361 1.2777854 6.226959 22.231611 -18.474371 -5.2834864 -12.015215 -2.4878569 13.878056 -3.647397 -3.2471497 2.9733691 13.911457 13.744996 17.208838 -0.1296646 -26.214035 -0.8822611 11.014522 -21.105825 28.958921 16.109085 -4.2126055 20.143478 13.898762 1.9164374 -18.949993 20.02019 27.63142 0.26019657 7.209603 0.30948287 28.485464 16.114481 -2.3027394 -5.5775557 4.218791 17.190138 28.209229 -23.657486 -6.9225016 25.750114 -23.368362 4.77227 15.859997 0.36010635 -24.702812 4.722137 -7.0834656 5.670286 21.003704 21.220835 24.155872 -11.997272 -14.64973 1.152174 -22.757236 -10.18647 8.28315 -11.083982 31.843773 11.268636 -16.163624 -2.14173 6.4781775 13.464474 12.334086 -6.243373 0.76407826 -6.4925294 26.05239 11.3554 -3.378748 -6.060169 1.5534165 -2.8566227 -7.82659 -0.67256165 16.382208 2.1429384 -1.8145441 -4.3557034 3.6874044 -0.99505764 15.718659 12.653613 3.5406163 -5.674257 -4.3282447 7.9336853 3.1522083 -3.2629592 -2.9409955 -2.557531 -7.602044 -9.944209 12.706221 16.02759 2.7866468 3.2938647 2.299805 -2.9213371 12.447285 14.085945 5.455373 4.0101132 0.12914959 3.999589 1.0900652 13.073114 -7.0556087 8.108607 12.972198 -1.989772 -4.3737845 -8.511658 -7.7430673 9.302135 -17.997587 -10.505251 -6.721736 2.7662272 0.98637694 -1.1892653 0.18033798 12.841737 -7.2897015 -5.260529 0.09724415 1.7977614 17.67611 -3.7814965 -4.2244015 -5.677662 5.800271 0.72260636 -0.61997503 -4.9680657 13.022661 -2.393288 0.94496334 -9.395688 -4.4553447 -0.9456236 14.617861 8.222018 4.812981 1.703797 -2.8478982 7.6988716 4.6063333 -20.83488 -5.0602736 -1.5429811 -2.8814824 -9.265997 -5.0396647 -2.8462033 6.8359036 -3.3505304 9.342352 2.6122959 10.05116 -7.143777 0.9352077 5.2441864 11.713946 -2.6968024 23.327045 6.0173073 -3.702518 -13.369532 0.45972395 2.1234267 1.5911897 -6.6095157 -7.775552 1.7259305 13.817117 -10.2991495 -0.30029714 -6.436757 9.790868 -5.0829945 15.042211 -4.5140023 16.50825 -7.428902 1.5796642 -19.073545 -2.836237 8.0352955 7.4547744 7.149525	2-hydroxyhexanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyhexanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxyhexanoic acid. It is a conjugate acid of a 2-hydroxyhexanoyl-CoA(4-).
7251168	3.1115656 4.9311666 -1.0180693 -3.9090545 -6.0905027 -3.701042 -4.1180043 0.31480706 -1.7496568 5.9630136 10.983088 -5.111768 3.0540893 6.8149056 3.1090462 -3.9676645 7.369426 -1.2021264 -8.7855625 2.2483995 -0.64740825 -8.811935 -3.931147 -1.818851 -5.0003805 0.17248222 2.0623555 10.419845 -1.9473629 -6.9829698 -2.066849 -1.6921538 -0.60093427 4.460946 6.7797213 3.8796346 -0.025864141 3.412473 -0.35551268 2.1216915 -0.7703535 1.4823947 5.053644 -5.520147 -0.89805657 1.6964953 0.46723503 -2.8960848 -1.8161831 -0.36585292 6.9723673 -3.0014014 1.532153 3.455982 0.72849333 4.757424 -1.6416535 1.5681665 -1.2351952 -1.4756907 4.749574 -1.2373242 -3.3057156 6.160887 -3.0366366 0.13415995 3.4215598 4.9097414 1.1013846 -3.9237547 1.7784873 1.1331388 -7.8993397 -1.3444172 0.0880533 -1.9819618 -3.414297 5.5416536 4.1657443 4.4972167 -2.1226 -2.3428261 -1.3184911 6.132659 0.79899234 -3.0587244 -2.551553 -2.9595773 6.255802 -2.854762 0.16733941 0.4394585 0.8178531 1.6821202 -3.382268 4.036132 1.9569758 1.1066749 -4.2470784 -0.45600444 2.30778 -7.9389634 -5.007546 -1.4355776 1.2213861 2.4072697 -1.4057343 -5.818854 0.15495689 3.9824479 -4.6615267 2.1955185 -3.8187025 -4.410932 4.339624 -1.7688042 -2.0570116 -0.26496303 2.3013606 5.8692756 2.9772968 -0.62365544 1.4174685 -0.92267513 4.6411433 -8.22811 5.787833 2.9284954 -1.1536808 4.8886814 0.9869232 -0.76840466 -6.769508 0.16771758 5.6722026 2.6947868 1.5781531 0.44036412 8.607634 7.1714635 -0.69892526 0.052401908 -2.4773219 3.0669363 2.3013272 -9.119765 -5.449643 2.5707264 -1.0410321 -3.3529234 -3.8815534 -1.3587421 -7.4349484 1.7522755 3.0026345 -1.9518561 0.6795802 3.1453395 3.7600505 -4.399708 -3.0240712 4.4502535 -0.85176545 -3.1554596 -0.5271996 -0.29647118 4.5224104 5.0706987 -6.001345 -1.9065257 0.1978865 6.4965544 0.055359736 1.6594568 -1.876401 -2.3352354 2.6918519 3.8051214 -0.49328327 0.6407465 0.054845586 0.11477439 -8.717586 -1.1504672 0.52301395 -0.5726746 -9.8470545 4.703758 -0.994282 0.4793241 5.6823378 4.9883537 2.9933012 -3.4792051 2.5250301 1.0093018 8.174303 -2.7427087 1.4500769 1.2268169 0.06220618 0.1597998 1.0064375 4.6845417 -0.5718769 0.37014297 4.636939 -2.4359376 4.931034 1.6650045 -1.0332584 3.2010088 1.5122678 -4.0973716 5.4846563 -2.5588121 -0.80837387 -1.8055174 0.7379692 2.7759318 2.5920506 0.3887752 -3.9472334 0.3508721 -3.0722816 -0.36064172 2.544373 0.7131829 0.8661257 0.70916873 1.0526838 4.0901556 0.51442444 -5.004796 1.2960747 -0.66601706 -0.85993874 -3.8229144 -2.9100208 -7.0470357 -1.2759457 1.2554088 -3.8712382 0.1717473 -2.9347193 -1.9249818 -0.4437043 3.2807999 -3.2476506 -0.7321318 2.419337 0.9974909 -1.7178519 0.7028269 -0.85279673 0.15149966 4.09076 0.8389158 2.0115337 -3.1314473 -2.32091 -3.4389071 -4.568357 1.0410434 -3.5663648 1.1862342 3.976404 0.8821212 2.0265994 -3.081229 0.25462043 -1.12076 0.9175264 7.6783814 -0.26800445 0.2752127 1.0198457 5.64704 -0.010065302 -3.0307348 -9.346676 2.0145288 -2.266485 1.524418 0.6415153 -0.43941626 -3.333685 2.088592 4.0356383 3.647868 4.35917 1.075757 5.034313 2.0262637 -2.6153297 -5.1643844 2.0005438 0.5904243 2.518176 3.77078	(+)-abscisate is an abscisic acid anion derived from (+)-abscisic acid. It is a 2-cis-abscisate and an apo carotenoid sesquiterpenoid. It is a conjugate base of a (+)-abscisic acid.
5459862	1.6355704 6.394219 1.1984814 -1.5027235 -1.5687431 -6.2440886 -1.9745591 3.287747 -0.7383197 2.4132104 5.614082 -3.304526 -1.2386494 2.2848413 0.2682954 -2.0775566 0.12694791 0.22169188 -7.475366 2.3338695 -5.3350434 -4.2639923 -3.4820254 -2.0894203 -4.8681455 1.4036777 0.77071786 2.9357605 -2.6019921 -3.6015513 -0.8000828 -2.2329721 -0.9919424 2.7761054 5.2238364 3.7598 0.5653218 3.1299846 -2.1582212 1.0108193 -2.936966 -1.086942 -1.4847757 -2.2585723 -3.3284318 2.5576591 2.484833 0.14778367 -2.4406245 1.1396687 6.0034685 0.09653662 3.2251468 1.7010449 3.8977118 -0.62720466 0.2528531 0.29921 -3.3364697 -2.4581742 1.385129 -3.6317 2.5589876 3.4987311 -0.20086938 1.1113894 3.127889 -0.0996896 1.6072613 -1.495283 1.4522836 3.2930472 -3.3672698 0.727393 -1.6898347 0.81581724 -4.272446 1.7283777 0.99755204 2.3742685 -2.2981997 -3.4121206 -0.14919783 0.10672684 -0.00081253797 -2.3204105 3.498528 2.6919258 4.3957114 -0.10423832 -0.8262185 -1.1496173 0.9139151 -0.8190458 -1.5591278 3.024752 3.1963677 -0.44931573 0.3258872 0.556621 3.77851 1.459545 -3.0906157 -2.8126097 -1.905879 -2.4527717 -1.4744583 0.86868024 2.2845893 1.5754516 -3.888439 -3.0006387 -2.4551547 -0.0041516125 3.7786582 0.7451383 -2.725611 -0.29349416 2.9903939 2.116704 4.5495543 0.9413363 -6.345085 0.30423957 1.9482919 -4.186908 4.9360723 5.557422 -1.1739643 2.1701488 2.797249 1.2705778 -3.1071737 1.8575959 4.4981995 -1.0784523 2.4681485 -1.0526388 5.859379 0.97133625 0.02730175 -0.7582538 -0.3215416 3.5087008 5.426352 -4.996421 0.44436884 5.0103173 -2.0560727 -0.00071015954 2.3881285 0.819963 -5.755125 -1.0535246 1.2409719 1.6503506 3.141554 4.294207 4.4019594 -0.9242738 -3.108649 2.6725142 -2.0120485 -2.5065157 2.6229172 -1.5045047 4.3091846 0.30947396 -3.2640903 1.2230232 1.5597124 5.813511 1.4410007 -2.6774783 -2.1293807 -0.5398941 6.287543 3.2962587 1.6511056 -4.1990614 -1.6622994 0.41714483 -4.028823 -0.11771027 1.0990567 -0.15809865 0.91107434 -0.65506893 2.9794543 1.3311654 1.8207701 5.405514 1.2719424 -0.973808 -1.1718293 1.147822 2.1947157 0.3796774 -2.1566067 -0.90961045 -3.2310832 -0.36562222 3.231926 2.9125803 3.3755562 1.535713 -0.7040849 0.79618615 3.6632617 2.2495975 1.2106187 -0.9495253 -0.28452218 -0.26320404 -1.9852836 0.17135726 0.6243132 1.1435597 4.8695474 -0.81129664 -2.2389114 -0.22110343 -0.7763906 2.0824227 -3.0164309 -1.7452431 -1.5889113 0.20681183 -2.5347693 1.9100428 -0.62381136 2.590582 -0.57789826 0.15768676 2.2358077 -3.128617 3.0397363 -2.0732088 -2.1626663 -2.206322 0.53081024 -0.6418394 1.0100969 -3.1524427 5.5902863 1.4762379 -2.4640198 0.3092566 0.4883035 2.0702856 2.3174915 0.65174955 1.4909836 2.0311918 0.37547356 -0.8836765 1.1173688 -2.8462727 -0.92821014 0.94450456 1.9532158 -1.2576172 0.741644 -1.7031195 1.5223137 -0.13902856 1.631707 -0.20548691 3.0181706 -2.325674 0.9315508 0.86686605 -0.1523442 -2.3712423 4.9311504 5.2254386 0.7443123 -4.018529 1.6996726 1.5316675 0.6773183 -0.989557 -2.5568109 1.1240654 4.8836617 -1.642342 -0.53888124 -0.71831506 2.6592484 1.3897493 3.2842748 0.043325927 3.4850419 -3.9013343 0.25686973 -1.4356349 -3.8337917 1.7259979 2.5839994 1.9677491	D-erythrose 4-phosphate(2-) is an erythrose phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a D-erythrose. It is a conjugate base of a D-erythrose 4-phosphate.
60172	0.86666304 8.7357435 -0.20718428 -2.6754777 3.4410286 -6.2988725 -5.8009562 7.0865073 2.206969 4.735725 5.304486 -8.577279 -2.283052 8.047685 2.420695 -1.2456018 0.82180166 0.5734145 -11.820549 3.6585572 -7.265132 -2.0590725 -9.140867 -3.5218155 -4.9590955 1.0593847 -2.8779194 6.230169 -0.7401369 -5.2522793 1.8863622 2.3560858 1.9376897 2.893995 6.3405604 0.8588914 1.7090307 6.32025 1.4768736 -3.792631 -4.261903 -0.77919614 -2.3898673 -2.5703447 -6.861596 0.40363503 3.6495337 -1.2220588 1.1893643 1.4015715 5.7354016 -1.9347693 2.7268505 3.4495382 2.046704 -3.2904677 0.638183 -4.2556515 -3.949469 -5.5819783 -1.4961329 -2.9462557 3.8336403 3.8078291 -2.2660134 0.20459874 -0.30044007 -0.7708197 1.0918087 4.6563354 0.15526477 -0.17677043 -5.925772 1.0414647 -1.9914267 2.3360763 -3.691102 5.9813843 3.6683505 3.3907926 -0.8367331 -2.6006575 1.8988091 3.040755 -2.1629534 0.47169045 5.429702 2.0672913 7.255724 -5.776274 -2.614492 -3.1532536 2.4937525 -2.4723926 -2.655637 0.3647946 2.6295667 -2.2727215 1.3764321 1.2955265 1.2694877 1.575355 -4.9732213 -0.2745702 -0.28706425 -1.4883833 4.2234836 -0.058029823 1.7790861 7.2633514 -5.822243 -1.0732354 -4.308627 -2.4228253 7.1076803 -1.1650231 0.8998715 1.2360344 5.786509 5.2920403 6.471581 -1.1657658 -12.683498 1.0131085 4.305529 -4.986928 12.233296 4.532528 -0.26545903 5.588336 4.820412 0.30144632 -6.7981133 6.506351 10.512373 1.3309494 2.2074137 -1.5544665 8.941279 6.2854877 0.7540842 -0.67378575 2.1433196 5.39673 7.8138614 -6.8698726 -3.2731724 10.436491 -9.834748 1.3715287 7.925256 -0.13258031 -9.947043 -0.10564108 -3.4581044 1.6867652 7.800891 6.890301 6.650645 -4.1052637 -0.8472695 -1.0535028 -10.083508 -3.5004041 2.6316214 -7.241249 11.712952 3.120058 -1.0990189 0.28666118 2.2719104 -1.8766053 7.2696486 -4.955447 2.6804326 -2.462287 4.4008975 -2.218422 1.2999973 0.25498703 0.4485793 -1.6479418 0.5743542 -3.7798486 7.8330774 0.20901434 -0.52680874 0.9470563 -0.63076454 -2.9408033 9.356643 2.1306188 -1.0536684 -2.3864908 -4.000253 -0.08723755 -3.0940373 -3.2018592 -1.3339666 -1.683614 -0.19163465 -4.019074 4.636863 4.821399 2.3864982 2.446246 0.8790319 -3.9792728 5.87324 4.843627 0.18800148 4.0029087 2.571678 6.171525 0.90942127 4.411732 1.0160148 6.1985974 1.5552686 -0.831826 -0.11053094 -11.011576 -4.4693813 1.1864204 -6.7745624 -3.6215844 1.4298905 -3.6951993 1.3548934 -4.729544 -1.1661184 5.1828003 -2.0468652 -1.0048475 -0.791811 1.5557053 5.237668 -0.49468556 0.754679 -0.858616 2.2541053 -4.7153153 -3.6225898 -0.93763745 4.295755 -0.8454368 1.247254 -1.9723775 -1.0114521 -1.5137316 4.4754114 2.270199 5.8380127 -0.67045945 -1.1124761 2.611263 -0.5263947 -9.176227 -1.479324 -3.3088968 -1.3959495 -2.3271413 -0.55855703 2.6652136 1.8784516 -1.0382197 -0.07712341 0.022547562 -1.1533784 0.35473078 0.20918801 3.1460056 3.8507593 -1.5496321 10.18141 0.3989362 1.6450644 -4.907565 -1.7306005 0.7664633 1.4314458 -4.3915744 -1.7707983 -1.1301266 2.8303432 -4.6636195 1.7057631 -3.5376143 -0.34546012 -3.3907 2.5527544 -0.037228525 3.2709496 -4.2707043 1.6900135 -4.2555304 -0.9260934 3.632142 -0.107535854 1.4327222	Adefovir is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens has been replaced by a 2-(6-amino-9H-purin-9-yl)ethoxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(t-butoxycarbonyloxymethyl) ester (dipivoxil ester) prodrug is used to treat chronic hepatitis B viral infection. It has a role as a HIV-1 reverse transcriptase inhibitor, a drug metabolite, an antiviral drug, a nephrotoxic agent and a DNA synthesis inhibitor. It is a member of 6-aminopurines, an ether and a member of phosphonic acids. It derives from an adenine. It is a conjugate acid of an adefovir(1-).
77702	-0.12026615 0.9281918 -1.3525158 -2.1553845 -3.59032 -1.599076 0.18655299 -1.2091187 -1.7263169 -0.87146604 1.4855686 -4.505464 0.38815653 1.6688586 -0.9619546 -1.1611499 -1.2868937 -2.2512174 -3.5601313 1.4527915 -3.8965375 -1.6501985 -0.8297195 -1.9022113 -2.8535924 -0.14999197 -0.5162921 2.9593475 0.046573684 -2.1318107 1.3434719 -1.1431128 -1.1989095 3.0641341 4.344728 1.142421 -1.2682343 -0.16632362 -1.1284388 1.3134499 0.19227177 -0.65816057 -1.3499019 -2.1814477 -2.7648134 -0.5008291 1.2221606 0.43360507 0.6755538 1.9786507 2.485981 0.3298418 -0.53231937 0.9168604 0.34578735 1.1797508 2.4383988 -0.51676154 -0.6169667 -2.4168098 -1.3025048 -3.2172432 2.8732202 4.765341 -1.9402314 1.2098317 2.6336825 2.7639768 -1.0216889 -1.0036567 -1.363742 4.2637663 -4.182008 -2.418187 -1.0533526 -0.61600745 -2.219506 1.9612594 0.6422784 4.195558 -1.1165231 1.4723387 -0.99571544 3.3767693 1.3533765 -2.3711853 0.4147876 -0.30728906 3.9911304 -0.90031785 -1.940769 -1.7534282 -0.7872115 0.36677498 -1.1141715 3.6704366 -0.10830408 2.39305 -1.8292847 0.92931134 1.2564911 -0.95882857 0.41031766 0.17097813 0.26834562 -1.4053661 -1.6513962 0.48966306 -1.8619269 0.80193585 -0.8188592 -3.246382 -3.0677853 0.037651986 -0.19927391 -0.26913238 1.4450451 2.1154141 0.8604248 2.2938125 0.08164301 0.61175853 -1.1046906 1.4824476 -0.03566937 -2.9535058 3.4167092 3.0855763 0.084644146 -0.91604084 4.2622848 -1.526479 -2.7498507 0.22205253 0.3476452 -0.42967683 -1.4121615 1.2636043 3.6486564 -0.8019111 -2.206201 -0.24894068 -1.6703497 0.7352331 1.6107502 -3.8759086 -1.404972 0.59125936 -0.9763446 -0.60032797 -1.0636474 -1.9037337 -3.8578572 2.5796275 0.52741563 -1.2970115 -0.7555412 1.2517256 0.6194964 -2.0584946 0.4313022 0.06447951 -0.1304589 -2.5997102 -1.1839648 -0.48877233 2.2138019 1.6865423 0.05661547 -0.013152659 -1.7942609 3.386754 -0.39242885 1.5292075 -1.4168456 -2.2721834 1.7250636 2.2686589 -3.2783797 -4.6074395 1.4071586 0.06251927 -0.5951866 0.69759417 2.0066411 1.0934724 -1.3580061 2.1101227 1.0186697 2.976149 1.4864911 2.5591614 0.87709415 -2.9377604 1.9302434 -1.8764282 1.0728965 1.306387 1.2095882 0.100622304 0.41973707 1.5113317 1.1038817 1.2213745 -0.3558375 -0.007686166 1.2143258 -0.42361176 0.7849563 -0.48656324 1.2864864 -1.6971166 -1.5397124 1.1527828 -0.5457307 2.158267 -0.22081178 1.7909949 0.7832854 1.2014066 -0.60229015 -1.6795733 -0.90698284 -0.2953836 -3.638628 0.5801773 -1.3305196 0.30083293 -1.9545238 2.4612033 1.1891751 3.399669 -1.5709652 -1.6971006 2.8947651 -0.28499258 0.6697469 -0.007827805 0.17051679 -0.57402 -1.5354125 1.8274469 1.7332814 0.20005494 -0.14790958 0.34265637 -1.2961404 -0.48592103 -1.6736673 -1.0184538 1.0967907 0.17090265 0.4299945 1.1862091 -0.15863699 0.44444275 0.6177837 0.40003228 0.3595633 1.6373744 -0.65801865 0.45624566 -1.5575614 2.050732 1.1955298 1.6382055 1.3742541 0.4554616 1.2347958 -0.8113793 -0.6008783 -2.233074 -0.94145036 0.17533636 2.5747406 -1.555202 1.6900481 1.5541301 -0.09043932 -1.8555416 -2.2466881 0.20908502 -1.292056 2.5435634 2.5788212 -0.2299959 -1.6492457 1.2472897 1.0163299 -0.26969063 2.8381908 0.5103822 2.1788585 -4.359973 -1.7982478 -3.7003026 -1.8721652 0.44737315 -0.94557226 0.05862087	2,4-dimethylpentan-3-amine is a primary aliphatic amine that is pentan-3-amine substituted by methyl groups at positions 2 and 4. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
24762162	2.6634684 4.950132 3.1794333 -9.602913 2.900756 -4.1701827 -3.3483818 7.163806 -7.5053706 6.0458264 7.0655117 -9.131222 2.5297627 -4.5051513 -1.2521877 -6.007394 -0.49604395 6.66093 -10.824346 -0.28082496 -6.26519 -5.066559 -0.6197982 -16.827965 -2.9168382 10.417653 2.4787395 10.596453 -7.360121 -7.507237 0.843627 -6.4711204 -1.1748066 7.434598 9.154736 7.650625 -5.6201887 17.372635 -2.8601458 9.401139 -2.610729 -11.968616 -0.58677983 -2.0297682 -12.158726 1.1840485 -2.7376418 4.0263004 -1.5126354 8.060366 7.8143363 5.024149 7.7784224 6.638968 4.906816 -9.340388 2.1190453 -0.9317177 1.7461396 -4.7360744 -1.9245511 -11.451454 1.6658362 14.032973 7.4108586 0.1089436 -0.5699096 -1.7648116 3.588613 -3.8688123 0.18792817 -2.4646566 -5.5287304 6.879262 -2.4236465 0.48503885 -0.8667955 7.2570596 2.2997496 0.934188 -8.427958 -2.609292 0.16067475 8.768433 2.9555705 0.008728504 2.7098966 3.0111582 14.518593 -7.8772197 2.9442315 8.206867 7.988054 -0.87656975 0.77543724 -2.2861784 1.4565898 -0.12072421 5.6878266 9.135166 5.8047547 6.2866764 -6.387369 -0.22915916 -9.745093 6.788854 2.041699 2.1191833 5.3123517 11.275239 -7.035529 6.6095834 -10.531519 -2.6968708 1.4933681 -1.3992546 -2.8693953 5.400816 5.816795 12.739889 14.520293 4.1142426 -6.569417 -0.2196271 5.1987042 -18.256767 8.598931 12.594492 0.22914845 9.384408 14.283486 -9.315868 -4.649882 5.2302756 8.288383 -3.8491583 4.969264 2.673316 17.015062 0.62777144 -7.908082 1.7955949 1.6985986 6.761427 12.421861 -18.577532 -6.5836678 13.307482 -11.189341 1.7563919 3.7022417 -1.1432354 -7.5353246 4.3500404 -6.7707663 4.0280337 7.2986717 12.133868 18.368818 -1.9050305 -13.202442 2.7579005 -7.0793457 -8.93969 10.541264 1.0793991 6.1475224 11.979426 -6.4051924 8.63823 4.0516324 9.697711 -1.5300931 1.5941929 -2.7459357 -0.87145144 15.913192 6.3120427 -15.471461 -15.2087965 1.9766135 1.4916786 -5.530904 2.3086176 9.112792 5.9978466 -2.1713083 0.21874459 5.670306 10.282782 2.8840466 15.562398 -3.7785616 -0.25446182 -0.79796803 3.094167 2.1022887 8.274866 6.7951493 2.1185899 -7.5981717 -1.5937386 4.855859 4.979431 1.2321228 -9.918902 1.0209744 0.09662184 0.50024056 0.7437129 -5.1488967 0.3232547 6.9406633 -12.150066 1.6050003 -2.3208313 -8.706919 -2.7591782 9.831628 -4.722761 -3.8347545 9.210656 -6.967445 6.2473454 -21.283726 3.2355564 -6.2613926 1.1079106 -7.0636606 7.91419 -0.2688913 1.692729 -7.077652 -5.911411 0.8316762 0.9394508 13.184253 0.0825631 -4.809946 0.72301346 -1.0550699 -3.6135962 3.8508494 -3.033518 3.725884 4.7695475 3.1787162 -3.47778 -5.315282 10.805079 9.24715 -1.4581896 -0.84109044 2.7017486 1.5478349 -4.942741 9.108976 -8.982428 -8.860131 -6.484739 1.9422162 -8.241768 -2.3718917 -4.7361407 6.5727973 0.078383744 3.1280725 -6.5190606 10.542062 -4.1115575 -6.9289594 -4.1541014 2.3062632 3.388162 1.0331079 12.893166 -4.881104 -4.382369 8.614748 -5.692388 -7.47961 0.2968597 -3.7320702 -3.1685295 11.268148 5.046932 1.7600958 -1.0475031 8.684897 7.520454 10.200076 2.4453049 6.4491777 0.897872 4.6348267 -8.3087435 7.799489 0.6091651 5.270878 6.105452	N-(15Z-tetracosenoyl)ethanolamine is a N-(long-chain-acyl)ethanolamine that is the ethanolamide of (15Z)-tetracosenoic acid. It has a role as a human metabolite. It is a N-(monounsaturated fatty acyl)ethanolamine, an endocannabinoid and a N-(long-chain-acyl)ethanolamine. It derives from a (15Z)-tetracosenoic acid.
86290209	3.1601377 5.266159 2.1491044 -11.476504 3.18039 -7.5337167 -3.6820123 9.447285 -8.867967 4.4960403 7.5885077 -14.426006 1.8558989 -5.8105865 -3.623739 -7.255542 -2.409272 8.385026 -12.823584 -1.2464416 -8.547375 -5.2096114 1.3939725 -20.592354 -2.7694762 11.709275 0.6708719 12.582327 -9.683414 -8.803029 1.1078331 -7.663227 -1.017999 9.7070675 9.427247 9.139017 -8.37193 21.643236 -2.883552 12.755712 -4.8968315 -13.689194 -0.64680815 -4.192756 -16.99305 -0.7439672 -4.712205 5.5810814 -1.1473923 10.665212 10.481901 5.9074316 8.1745615 9.362482 7.3734035 -11.141299 3.1629982 -3.2456675 0.9784811 -4.32636 -3.5036817 -17.473133 2.3060265 19.737764 9.12682 1.6488013 -1.3132851 -2.1705062 5.9550977 -2.625814 -0.3248559 -2.164085 -7.563507 9.923929 -3.7204568 -0.09020893 -1.2988337 8.862867 1.934158 2.3336928 -10.887912 -3.52471 0.3040016 10.797269 3.9674363 -0.89491415 5.3620787 5.4741845 18.11092 -9.0881 4.3907332 10.827342 8.616022 -1.2883751 1.51981 -1.8671025 2.5828335 -1.346304 8.401672 11.225447 8.183064 7.4911413 -8.149504 -1.6977677 -14.536941 8.857912 2.383201 2.072298 4.650497 15.163524 -7.068908 9.068787 -12.546054 -2.5086231 1.1199958 -1.23184 -1.2937126 6.40342 9.271643 14.4273 17.244051 6.226592 -10.819134 -1.6561426 4.9916253 -21.452682 11.219971 16.758415 2.3697004 8.73399 18.39972 -10.686575 -6.690658 6.868247 10.496349 -4.042434 6.964059 5.6845646 21.677158 -1.2559054 -11.19875 1.8742096 0.3404701 7.973091 16.722908 -23.463505 -8.330846 16.046453 -12.04333 3.23934 4.736034 -0.40198165 -10.860215 4.71179 -8.242685 5.4076114 10.257515 16.321991 22.821394 -0.7259704 -16.289604 3.2021556 -8.97326 -12.015678 10.793559 0.93456733 10.101339 14.623531 -7.9852433 11.434897 6.781608 13.5999565 -2.9034114 2.533729 -4.1765437 -1.7564744 21.527199 8.44148 -20.220097 -21.463324 3.4241304 1.4046798 -7.8455887 3.2294803 11.818191 7.9456186 -4.5759583 1.6114165 8.7268305 14.653589 4.374283 20.57786 -4.5761623 -1.2236176 -1.9265919 1.5742638 2.359239 11.459156 8.269247 2.2970278 -12.064259 -1.3863842 5.3634095 6.594081 2.4078104 -12.402063 2.2809365 1.0700121 0.645249 2.5589437 -7.2033143 -1.0944026 8.144262 -14.928029 1.3892851 -1.8917149 -12.319041 -3.6489837 14.457629 -5.461302 -5.897508 9.76191 -9.380028 8.204411 -28.919464 4.0494084 -7.982441 1.7673769 -11.35138 11.6039715 0.6433055 3.1191497 -10.0658045 -8.615507 2.033797 1.9901158 18.775219 0.84139556 -6.8847723 2.4870336 -1.727684 -4.5349355 4.803851 -3.1713302 4.8191075 3.7310834 4.8259964 -4.2600408 -7.4261365 10.53881 10.118736 -2.2180963 -3.3366156 2.9243944 2.1222034 -4.083362 10.362994 -11.143128 -10.53671 -6.936026 2.7449157 -9.591018 -0.53038377 -6.54043 9.301532 0.34176064 0.744347 -10.873525 11.949686 -5.349574 -8.645956 -6.589683 3.8457978 5.094906 1.4469216 16.628769 -7.2552814 -6.995775 10.3792 -7.2161965 -9.346272 -1.6306462 -3.7676058 -4.3382654 12.906802 6.5740027 2.6701481 -2.766112 9.799619 7.6136084 14.0274315 4.0696764 9.568223 -0.7564026 4.955782 -13.561958 9.567397 -1.1502458 7.175934 9.285172	8-PAHSA is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 8-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of an 8-PAHSA(1-).
135398606	1.8666673 17.072176 -2.6036673 2.0548768 0.6413664 -12.519645 -1.6079166 7.2697835 4.573729 2.3991773 7.860197 -8.2325735 -1.088989 11.431186 0.30203864 -0.89966613 1.4004638 2.4591067 -19.277185 9.455825 -10.525461 -8.78158 -9.780048 -3.588313 -10.289913 2.3182921 -1.7243023 6.406517 -2.8338087 -5.2042446 0.0034578368 0.16766454 3.3083668 9.194097 11.300689 6.174464 1.5252523 4.8872743 -2.5886893 -4.564769 -3.2643 2.7006812 -6.8445234 -8.035848 -9.394829 1.2861084 4.7729936 1.0239695 -0.2578012 0.6752387 11.2115555 -2.729237 4.037145 6.4085116 7.319699 -4.245948 1.4941686 -2.1212845 -9.215209 -6.6693125 1.2793669 -3.2472618 6.919062 10.335079 -3.369158 -0.602532 3.0101962 4.5258617 2.5233068 1.346366 2.8431246 6.259675 -13.842016 0.2540022 0.6929929 1.0780115 -9.311336 8.497565 6.5113807 6.3387356 -1.1596788 -8.081364 1.7322729 3.784176 -2.899828 -1.7937226 10.1546335 3.9776037 9.921627 -6.4858265 -3.836198 -4.280284 3.7222786 -1.0899011 -5.57806 7.0727744 7.6283417 -4.1478 3.5176992 0.6457829 7.3502507 1.4083782 -11.027891 -4.723772 3.4991632 -4.916 2.9297652 2.586535 2.1774576 8.982756 -7.9869885 -6.653811 -5.8703475 -1.9403994 12.658824 -1.2210022 -1.7132243 -2.2833676 7.027418 5.543615 7.9409685 0.6645389 -21.399906 -0.239669 6.902461 -7.443676 15.654233 8.591741 -1.701607 11.005544 6.7103214 2.9923198 -12.91615 6.0676036 19.350412 -2.005369 9.009968 0.6693835 14.470907 9.778632 0.66931075 -5.097819 -1.0129807 10.208873 13.233291 -7.092155 -2.5233393 14.5708275 -10.433316 2.5069835 8.717158 4.042795 -22.697191 -0.89812416 -2.0151908 2.1970801 15.938125 10.508526 8.051689 -8.5301695 -3.1859121 1.3641863 -16.299055 -2.4920616 5.5715294 -8.119547 15.585986 3.0461862 -4.3946643 -1.939548 2.019815 4.531819 8.262538 -8.0595455 -1.1832623 -2.376616 13.977395 5.689453 6.014362 2.5830293 -4.080613 -3.0180771 -4.23711 -1.9938782 9.449222 -3.1929605 2.626815 0.6377133 5.3478746 -3.8750944 9.22673 9.9888 2.9090865 -5.5042863 -4.8513527 6.0580983 4.8639803 -3.5595253 -5.8449397 -3.099164 -3.3182745 -5.989707 9.785477 7.9950557 6.922104 6.0291934 -0.75546074 -3.434084 7.784895 6.9481144 5.55067 5.4130406 1.9876924 6.001194 3.3187344 4.4896884 0.9145786 6.676535 5.855155 -1.0203346 -2.896962 -13.30097 -2.6729193 3.5253947 -10.073061 -8.330407 -0.98732746 -3.9694843 -0.44709414 -2.9716642 -1.6974906 7.3544927 -1.6155096 -0.7551606 0.20532715 -3.6528115 8.17141 -2.56234 0.40737885 -3.8315115 3.9922488 -5.3969 -2.4269795 -3.5635364 8.051206 -3.4620469 -1.3456182 -2.1496685 3.2135677 1.2561373 8.370476 2.5873764 3.2164955 5.7135777 -0.56471175 4.0093737 1.5103728 -11.902533 -1.3024968 0.3591346 -1.4862654 -5.1000876 -5.021928 1.5761389 -0.5725474 -1.273412 3.9041088 -1.1282103 3.9041884 -2.7117934 1.8403364 5.896763 1.3685095 -6.566912 12.061761 5.7761707 1.8352045 -9.072848 0.09024525 -0.2941097 2.9353275 -6.6910143 -5.378652 2.4756358 8.230114 -9.117432 -1.236979 -0.6050593 4.4806833 -4.7964587 2.1551366 -7.0738087 9.2773285 -8.048657 -0.15195704 -6.738529 -5.336583 2.8344877 3.5177186 4.9063478	7,8-dihydromonapterin 3-triphosphate is a pterin phosphate that is the 3-triphosphate of 7,8-dihydromonapterin. It is a dihydropterin, a pterin phosphate and a member of neopterins. It derives from a D-monapterin. It is a conjugate acid of a 7,8-dihydromonapterin 3-triphosphate(4-).
9543721	4.7078304 9.66658 4.707816 -13.280455 1.348172 -9.286291 -7.117457 8.621637 -10.853249 7.548139 13.185688 -13.147337 3.915846 -5.270505 -2.6046348 -7.119621 0.8371812 11.409396 -17.520205 -0.5962554 -7.288523 -4.2408266 1.8921709 -21.570873 -4.9884167 11.719888 1.0447395 16.496601 -10.529928 -10.196057 2.0994065 -10.057485 -4.002196 9.32936 15.200009 10.675234 -7.892361 23.74902 -2.4728281 12.333237 -3.026809 -16.099554 -2.0447876 -5.730281 -17.678942 0.45110983 -4.2332425 7.0709453 -2.7309701 12.043161 13.771136 7.890935 11.1037 9.86041 7.8737984 -12.979318 2.0508978 -1.8597984 0.20069242 -5.913969 -3.1491456 -19.12042 0.9981171 22.906897 9.506375 1.9551036 0.41848934 -2.4046702 8.545482 -5.8080564 0.5790068 -2.5718193 -8.746551 9.692527 -4.3080463 1.6884263 -3.676204 12.689376 4.016311 3.5491087 -11.764372 -2.0572472 1.1905909 14.029348 4.64785 -0.17019236 5.2574835 5.846765 22.390228 -12.819662 5.3318954 10.163063 11.346031 -2.451404 0.26005417 -2.2819602 3.4188387 -0.12944442 9.536392 11.647689 9.671307 6.8971343 -9.456428 -1.794053 -16.984861 9.329248 2.7099886 1.6948286 6.6098876 16.157505 -7.876772 8.153628 -16.086988 -4.4357924 1.2664927 0.7014089 -6.3653975 8.660694 11.493534 16.211493 21.936361 5.302644 -7.8923655 -1.3479441 9.4094095 -28.97146 14.284497 21.412516 0.97048295 14.088778 20.33922 -12.715702 -7.6861916 8.361159 14.392846 -4.6974163 7.2954845 5.318573 24.149942 2.3178215 -12.108995 1.704555 1.1274333 8.167004 19.84918 -28.403736 -8.679857 19.79562 -15.429237 2.1694968 4.414314 -0.049853817 -13.886644 4.835818 -8.622086 6.362215 9.516005 19.004152 28.194702 -3.1368961 -20.044373 4.9781637 -9.07797 -13.127871 14.3428955 1.873234 10.785408 17.601498 -9.43705 14.011894 7.769641 15.451228 -2.9117155 3.3679385 -4.3885255 -0.21883209 24.846397 9.175691 -21.319487 -20.838234 2.052956 2.7468312 -8.913467 2.8727877 12.9438715 7.6264124 -4.222743 1.3016965 9.4878435 15.322862 3.7773552 23.779339 -3.2364206 -1.1893933 0.3455274 3.1903498 5.211238 12.442657 9.579794 4.124217 -10.736151 -0.70047945 6.2822323 5.978811 4.4053235 -12.814817 1.6640253 -0.880501 0.9171752 1.5962439 -8.880266 -0.38096866 10.553265 -17.374493 1.3878148 -2.5155833 -9.689085 -5.8517036 16.905293 -6.5612774 -6.631204 13.405223 -10.893185 9.810696 -33.133137 5.911456 -10.567554 0.9028098 -11.697863 12.178386 3.9136772 4.178426 -8.793933 -10.477174 2.915792 1.9996426 21.981045 -0.66413045 -10.599587 -1.1235253 -2.4782012 -4.6300836 6.038669 -4.729949 4.7720594 6.571329 2.9771245 -3.2509139 -7.352367 16.48044 12.376879 -1.3485206 -3.0478013 1.8627845 4.9219694 -6.995447 12.911055 -12.798664 -12.762617 -7.809748 4.3518405 -10.87967 -1.3566431 -8.0582 10.323454 0.17422281 2.4942856 -10.538703 14.360983 -6.37562 -9.670197 -6.5849767 2.3927896 5.0272174 1.4630988 22.927317 -7.032926 -7.152199 14.004338 -7.7536077 -10.476498 1.1898388 -6.282353 -3.0848298 15.735337 9.818686 3.5864782 -5.643507 12.182507 11.005428 14.552185 4.4791064 11.942631 -1.1592333 8.161154 -12.01 9.288876 -0.83193374 6.2865224 8.958781	1-palmitoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and (11Z,14Z)-eicosadienoyl respectively. It has a role as a mouse metabolite. It derives from an (11Z,14Z)-icosadienoic acid and a hexadecanoic acid.
17976333	3.293226 2.7935188 2.0261862 -7.8733673 2.125705 -4.497908 -2.3673203 6.8637657 -6.190231 3.523699 5.335643 -8.9809885 1.1004369 -4.610147 -3.0388117 -5.355173 -2.8016007 5.9721913 -8.103295 -1.7396162 -6.4705443 -3.9273674 -0.01660347 -14.7606 -1.7414536 9.450278 0.7312847 8.264468 -6.099407 -5.5648584 0.2759998 -6.266708 -0.2036462 6.270433 6.205096 5.773657 -6.0083275 15.926237 -2.5652788 9.458982 -3.2099612 -10.793285 0.12322752 -1.6334263 -10.574192 -0.09102771 -3.383196 3.053705 -0.88294274 6.2960544 7.750657 3.9583445 6.4792886 6.9619255 4.9975295 -7.990974 2.473033 -2.7359147 0.9500874 -2.6234949 -1.9964201 -11.490016 0.3015164 12.847423 7.6195483 0.3195372 -1.5476413 -1.7406272 3.5477679 -2.7887025 -0.254076 -2.7971306 -4.561051 5.9763618 -2.8459218 -0.05938258 0.0693216 5.1021624 0.61100113 0.7460823 -7.156587 -3.1745243 0.2880839 7.007713 2.3185 -0.06650259 3.1577947 3.9404373 11.179879 -5.8296013 2.6980035 8.7205515 5.686434 -1.4599614 0.57170415 -1.3786896 1.5932944 -0.42655775 5.885287 8.70158 5.90683 5.0196157 -5.1492596 -0.5529624 -10.624175 6.378267 2.5926921 1.393907 4.468561 9.6957245 -4.739782 7.6036096 -8.362178 -1.4943597 1.6498109 -1.1643258 -0.0042318106 3.1940677 6.5533843 10.17583 13.090882 3.841697 -8.154421 -1.1164395 3.1675224 -14.8155575 6.372143 10.525674 2.576492 5.6753755 12.511057 -8.801678 -3.7683592 3.8471427 6.3617024 -2.372313 6.2190323 3.0386992 14.358113 -1.7198007 -7.4894953 1.7858449 0.42634618 5.7609158 11.634419 -15.631952 -5.696384 11.650244 -7.7896667 1.8514944 3.5284405 -0.052123938 -6.8259187 2.431238 -6.3936625 4.0723433 6.6610756 10.778392 14.983265 0.2568808 -10.713493 2.7164106 -6.2796583 -8.39013 8.316084 0.7213855 5.2119813 10.480353 -4.811747 8.342556 4.252418 8.814413 -1.8747989 1.1771089 -2.3855643 -1.0937958 13.822197 4.996739 -13.03924 -14.709172 2.3884046 1.7854279 -4.667157 1.7256563 7.7873373 4.6728773 -2.8532944 1.1251372 5.738483 10.715073 3.0471659 13.850783 -4.1904016 -0.14396282 -2.423197 1.6783091 0.38638717 8.13851 5.940315 1.1933311 -8.761652 -1.3277625 3.8236375 4.4970293 1.2220429 -9.546411 1.3793281 0.89523035 -0.056270815 0.88674605 -5.392943 -1.2698636 6.046476 -10.387853 1.2677811 -2.3571904 -9.095822 -2.637896 8.84233 -3.6468303 -3.6535218 5.942544 -6.0652122 5.099699 -19.87499 2.0875201 -4.393444 -0.21903773 -8.030387 8.036719 -1.0643393 1.8527846 -6.9228716 -4.7307644 0.80069965 0.8487435 12.576317 0.35357094 -3.5638113 2.592853 -0.45955244 -4.069246 3.322606 -2.6857905 3.6573486 3.5405254 3.8142362 -2.1558516 -4.5721383 7.627945 6.7582364 -1.6003557 -2.0557082 2.5477407 1.138754 -2.8647544 6.506873 -8.330045 -7.770807 -5.8208103 1.9496884 -6.37161 -0.13158783 -4.853965 5.6660376 0.074053586 -0.04188955 -8.497244 8.503114 -3.2169664 -6.676867 -4.1250567 3.2447956 3.9573195 -0.3728584 11.148074 -3.9299953 -4.706584 6.955659 -5.392215 -6.1852293 -1.9482911 -3.7433486 -4.2035594 9.196897 4.3423767 2.291618 -0.51619637 6.52265 5.918592 10.405005 3.4263887 5.832733 0.44873017 3.5361893 -8.057237 6.637994 -0.69665873 5.6592007 5.987578	Tricosanoate is a very long-chain fatty acid anion that is the conjugate base of tricosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 23:0. It is a conjugate base of a tricosanoic acid.
91666441	12.839964 25.239702 8.408528 -12.371398 4.7463584 -26.884403 -10.266403 16.567038 -3.0695078 19.533485 28.522781 -16.553856 4.3098273 9.269354 8.029854 -14.128849 10.46286 4.756088 -39.255756 13.524706 -20.22613 -18.537273 -17.354622 -22.623213 -21.45399 10.403259 7.3254137 26.558207 -12.189917 -19.701488 -1.400299 -5.509773 -1.4227298 17.820326 30.955597 13.887405 4.956323 23.234285 0.67209685 7.9955826 -9.912829 -7.916894 -5.424789 -8.975139 -21.238716 5.579694 7.877339 0.06313057 -6.5317264 7.5609393 28.18813 3.5973876 18.111015 13.991367 18.165792 -10.343009 0.1278565 -0.8792282 -7.575307 -15.428613 6.441875 -16.63058 6.6345706 21.198093 0.14640276 0.9241963 9.262176 0.96833086 9.915576 -7.9885073 5.418875 4.470198 -23.00245 7.5796194 -3.379649 5.59738 -21.718319 14.137653 10.210611 8.516005 -11.276431 -8.583759 0.74702215 16.68416 3.4954407 -2.9104831 8.922669 6.6198764 23.309336 -14.812418 -1.4698689 1.7575755 13.381969 0.16861475 -10.359593 -0.73835075 13.699063 -1.2785575 6.4219193 6.7387247 12.720197 9.250641 -14.266262 -1.8406053 -8.113032 2.5225163 0.73245543 -2.0320036 11.980483 25.409534 -21.550262 -3.987341 -20.907621 -7.621841 14.039621 1.8772839 -10.778348 6.8736076 19.353195 20.129692 30.665056 -4.1168747 -17.614265 0.74465674 19.44904 -38.68397 34.565147 25.456985 -6.440632 28.672117 19.426413 -6.777584 -20.307148 20.023573 29.850033 -2.6813898 10.640494 -1.2597909 33.482727 19.517471 -1.7637515 -5.6065335 7.074924 18.76592 31.576977 -33.71759 -7.549348 32.93493 -27.427698 -0.15407851 11.830544 -0.1993599 -28.808733 3.450681 -5.4861035 4.2340975 14.471636 25.556742 32.45154 -12.866132 -21.188602 8.864451 -19.284859 -14.076197 17.74549 -10.673928 26.125214 20.755922 -20.330727 3.0004182 6.5501437 18.584852 9.271279 -3.3848927 0.44906783 -3.9909658 31.15282 10.458088 -3.3437908 -8.350205 2.403049 1.7379563 -10.642684 -4.315086 16.001001 2.3349009 -6.500113 -4.7395916 5.407984 3.9954696 14.603689 21.015522 3.6198838 -4.8228207 -3.3586204 9.992102 8.971377 -1.9507413 2.5011082 1.4630728 -7.1992927 -8.20872 12.002554 15.51372 4.685128 -0.18687941 3.7249963 -8.028772 16.055592 9.635105 -1.6077492 5.927163 6.7391777 -3.833106 3.076333 5.97458 -1.3806459 0.8853257 16.920208 -3.4337354 -5.198902 1.1048605 -13.949593 9.345061 -27.500666 -5.3062334 -10.237141 -2.9527276 -1.2190778 2.0902925 2.4678211 14.808699 -4.4603124 -10.239566 3.643913 0.49821573 23.881866 -9.059258 -7.7939663 -11.263655 4.186778 -1.4650189 0.041563824 -9.733949 11.160977 5.131915 0.71528316 -4.989606 -6.427314 10.158042 19.664349 8.569992 6.098831 1.2371292 0.76430917 2.945265 13.03068 -20.509914 -11.695496 -9.267263 3.0148175 -11.65101 -6.744871 -6.516004 8.151531 -1.2789538 12.78009 1.5660332 16.38622 -7.488873 -4.048654 3.6116874 13.686307 1.1161643 18.51147 15.156538 -0.2969698 -9.550784 7.266169 -0.46518975 -3.817082 -0.37273464 -13.441074 2.620165 18.346632 -1.016581 1.1257282 -11.569883 12.771779 2.8848352 19.318718 2.8098385 16.461939 -6.4207416 7.3881116 -15.085816 -1.757026 11.207563 6.0085807 8.373212	(2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-). It is a conjugate base of a (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA.
72193710	9.382311 20.616497 7.5393877 -10.460663 5.23615 -26.102226 -5.455262 17.466185 3.9252715 14.5535555 19.469213 -14.298591 -0.44896096 6.044889 5.022728 -13.14126 5.4812946 0.5834468 -32.386074 12.188527 -22.676693 -19.272161 -19.169535 -19.965775 -17.917097 9.822678 5.9730644 20.024473 -9.83254 -17.45348 -2.5887592 -4.8272834 2.4198384 17.33411 21.682032 9.609558 3.8082063 21.78673 -0.18192208 8.444022 -13.886411 -3.0826747 -3.6436958 -8.40588 -19.249283 2.6050453 7.3763194 -0.23852459 -5.6410127 7.4801645 25.093512 -0.41992658 15.307302 12.439391 19.637041 -6.9098783 3.1146152 -2.5096605 -9.057995 -12.263095 5.980671 -12.922411 8.195871 14.842565 -2.0797892 -0.081093006 8.414019 1.3677962 7.398705 -0.802706 2.2065196 7.9018445 -21.29311 7.2015157 -4.3063297 1.9674492 -20.042248 7.8988047 6.7509346 6.8857017 -10.294164 -12.797484 -1.8963335 8.833741 3.3317027 -2.6781147 11.008515 10.245125 16.873726 -9.598856 -4.1129284 1.5385029 7.5336676 3.2039592 -9.060764 -0.21214728 15.482426 -2.3510857 5.511739 4.8454595 11.374676 8.772628 -12.001709 -2.454237 -5.722234 -1.8307543 1.1964712 -3.572634 9.36804 22.925526 -19.458944 -3.6735103 -14.922468 -3.2464406 16.039179 0.16656888 -3.4474366 0.845965 15.524071 15.4472065 23.396957 -3.7399511 -24.509361 -1.2172242 12.771714 -27.610315 30.08944 19.056395 -2.3736043 21.88632 15.2749815 -3.0818553 -18.423115 18.689253 25.737623 1.3505242 9.630899 -0.9728878 30.486004 15.420671 -1.0896485 -5.7459393 4.593288 18.606445 29.125456 -26.88569 -5.4026237 28.926268 -23.164362 2.2568407 14.581609 1.5434101 -24.45474 1.0500742 -5.834769 5.1133013 18.564974 22.101366 25.805891 -10.931185 -17.4551 4.6651354 -20.25639 -13.108518 11.759736 -13.430393 27.181726 14.674323 -20.023254 1.1254023 7.310357 14.105939 10.411817 -6.2844615 1.1524072 -7.386215 26.21307 10.809145 -0.69372874 -8.96582 3.4232454 -0.55457246 -8.866794 -2.5262144 12.827606 1.0236641 -4.7171283 -2.3051603 4.089324 2.442379 16.017529 16.605503 2.0152476 -3.0576112 -8.723812 5.812561 4.5731235 -2.1149821 -1.4800571 -1.8295015 -11.780332 -10.542852 12.25269 19.041996 2.2702622 1.3211572 3.8936334 -2.7177846 14.2714615 13.099622 0.48303297 3.097511 1.5154865 0.71285224 1.0044539 8.658048 -6.404274 5.0173745 14.92873 -0.16936469 -2.6892045 -5.482454 -11.571421 8.933582 -21.065956 -9.55459 -4.2695427 -0.09664008 -1.0881479 -0.31620765 -1.8191137 13.941847 -7.368603 -8.157438 2.3863945 1.392233 21.497702 -6.3342643 -2.9588451 -4.6352744 8.042896 -0.93922347 -1.5903702 -8.54766 13.550787 -0.38419342 3.315269 -5.2480645 -4.6234236 1.806746 16.506205 7.5798044 5.2595468 0.8677304 -2.556764 7.228631 8.223312 -21.140587 -6.05331 -6.5867777 0.4250113 -10.359445 -2.6479158 -4.335639 7.2901235 -2.9247415 6.582558 2.739198 12.164844 -7.9235554 -2.29671 6.1242986 16.783955 1.8592539 21.517666 8.081034 -0.104110345 -13.406017 0.9063132 2.085898 0.09626265 -5.935521 -10.3823595 -1.0338306 15.552127 -7.0428524 0.23220411 -8.377417 9.473611 -2.9930933 20.290642 1.7769127 15.426671 -6.428595 4.6817665 -17.547176 -2.157894 9.372823 8.214025 8.830582	Trans-2-decenedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of trans-2-decenedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-decenedioyl-CoA.
7009581	-0.49684006 2.1365535 -0.072734445 -3.7576773 0.37580916 -5.4954667 -0.29558253 1.3530582 -2.6016605 0.98206717 2.5477152 -5.390917 0.6647946 -0.5041672 -0.7622456 -1.6786286 -0.86102426 -2.003163 -5.6914616 3.4800909 -4.9831486 -3.562362 -2.4138155 -5.3951907 -2.1624763 2.5997343 1.7435032 3.4294484 -2.7126815 -5.0215936 -0.15752822 -1.9230956 0.4647736 5.839192 3.3533406 3.0179007 -2.6930082 3.503692 0.53296745 5.3736544 -0.7220029 -0.5237518 -0.7522295 0.7282263 -5.7279344 -0.55826247 0.6844311 1.0132343 -1.3390342 3.397343 3.1396437 0.51230943 0.343925 2.792768 3.8569856 -0.73662513 2.4945884 1.1851188 -0.36389333 -2.1139946 -1.7633219 -4.1784782 4.653657 5.985859 -4.1497073 2.3105626 2.066127 2.439994 -1.4877336 0.89502007 0.5525259 3.3789732 -4.8481007 -0.44668204 -2.651048 -0.4716119 -3.14153 -0.92359626 -0.06095785 3.2887905 -5.2514615 -1.0375733 -1.5974065 4.149216 2.5668435 -3.2315006 -1.330072 2.5394216 2.7766886 0.4199382 -1.5192682 1.3675967 -0.3779111 3.665067 -0.62206036 0.8646114 -0.06601377 -0.8845066 -1.3795245 1.6868427 1.4858792 2.3486378 -0.7881065 -1.0828359 -1.0146958 -1.9379036 -1.4251424 0.80273545 -1.3709868 3.5528622 -2.6324408 -2.9324698 -4.645467 0.4862047 -0.7770719 -1.9903857 1.7920558 2.9943554 2.3707688 3.615281 0.89997345 1.2532108 -2.391919 -0.7076521 1.7769998 -3.5988045 6.5899935 4.561773 -1.3828816 0.6810345 5.784264 0.7956826 -3.680042 4.73781 2.6531565 -0.9408416 -1.9525503 0.6443043 7.3397665 0.34456402 -0.8575354 -0.99503994 0.9323565 3.853538 6.2499948 -5.2868943 -1.8824507 3.770864 -3.6682339 0.539575 0.2727916 -0.51797616 -3.2071261 2.2806277 -0.46271127 -0.42256942 2.2735598 2.6852465 4.0064235 -2.5221088 -5.656264 0.49449095 -1.4906344 -4.12715 0.7438674 -3.5311701 5.968376 3.7314866 -2.905987 0.33129543 -1.6225487 3.118796 0.65507704 1.1347522 -0.34993818 -2.418534 8.021121 5.1293526 -5.899535 -7.542969 3.6548054 -1.671047 -2.6185827 1.3856754 4.2359214 2.7764654 -2.7188141 -1.030263 2.9025724 3.4415286 4.4981756 3.7700653 1.4160527 -3.9630861 -1.57793 0.6542625 0.74239504 1.3211167 2.105793 -1.8038658 -3.4893854 -2.0982935 1.1099049 2.9607644 -1.4716578 -1.0843347 3.1176631 1.1846886 3.0840838 1.4404699 0.007068485 0.021494832 0.06794258 -0.45922744 2.2661526 2.6299157 -4.1362963 0.39388683 2.9987195 0.22139344 -0.9597024 2.31069 -2.6982076 2.4234483 -7.27514 0.6713778 -2.504195 1.307466 -4.03276 3.3721375 1.2170023 3.0045574 -5.0050445 -2.543006 1.6769671 1.5172952 2.7840242 -0.340308 -0.28153947 0.112948194 1.9207222 1.517556 1.3692651 -0.87515974 0.68730307 -2.485662 0.5446402 -1.9940943 -3.1102467 0.7904762 4.184972 1.3618232 -0.78888243 2.1416066 -1.7436486 0.27066702 4.6809015 -3.4618077 0.91009843 0.5907539 1.2859017 -3.1564972 -2.787859 -1.5060635 1.8494728 1.3766706 4.2382383 1.7283753 4.9092317 -1.86202 -1.1935631 -1.2479014 3.1262808 3.635933 4.406396 -1.1789833 -0.25458735 -0.06763448 -1.2404381 -2.4426265 -3.480909 -0.76200986 -0.59727895 2.5364418 4.3490443 0.14520302 0.8244835 1.0327222 2.4744208 -0.47773075 7.2279177 -0.7865934 3.2840316 -3.173523 -1.5974432 -4.646434 -0.27911597 0.74932206 2.9155974 1.1376213	Met-Ala is a dipeptide formed from L-methionine and L-alanine residues. It has a role as a metabolite. It derives from a L-methionine and a L-alanine. It is a tautomer of a Met-Ala zwitterion.
13652998	1.0287592 8.709944 -7.3983655 -1.5563107 2.0741434 -8.900475 -13.875746 4.6224437 -0.13563979 2.4044876 5.120541 -10.369722 -4.943032 14.131201 -0.5137331 -1.1715009 8.397423 0.45688063 -13.512804 9.350328 -9.608135 -3.5885868 -3.8931615 -9.008761 -1.9241453 -1.8334111 0.7302419 6.9622817 -0.20416522 -3.0103278 0.84873104 1.9134865 4.714684 8.56151 1.9105756 2.7039611 7.273978 4.4390125 -1.931936 -3.735536 -4.381066 3.1819727 3.8977 -4.7010016 -3.830759 -2.008807 6.301801 -5.9761577 1.2395331 1.8102164 6.605562 1.2210464 3.1444025 3.9964848 -5.8650064 0.8259025 -2.4695127 -7.0434937 -5.639084 -4.0590634 2.8790708 -0.10723426 -0.5145188 2.7656803 -3.7026103 0.7501614 1.0497195 3.4889185 -0.5938995 5.5792484 0.3845265 1.8556428 -1.6949438 -2.4621859 -3.4576705 -4.176063 -0.6584916 10.607758 14.735412 8.047854 1.8946837 -8.177425 0.3932535 3.967889 1.3143867 -5.8691487 0.9759767 1.5123345 13.579035 -7.1454825 -5.8178153 -9.406042 -1.1244518 -0.68516636 -2.450314 3.727534 0.116110414 -3.9444256 -8.29984 4.335885 -0.34978235 -7.541539 -7.6162653 -1.5381268 5.4923854 3.1490636 1.3483874 -0.38477695 -2.857491 5.1143713 -3.9561667 -0.22457573 -0.70616055 -2.7730732 10.324621 -9.751888 1.4381467 4.5523796 4.426498 9.1415825 6.0923834 -5.5395536 -10.853082 -1.1934665 6.6008263 -4.859839 13.089185 7.4482965 -1.7382768 3.9003553 8.868402 0.03952828 -15.614807 5.897123 16.766476 5.078482 2.0833917 -4.0399885 4.1031804 8.990036 -2.0985026 -1.0565441 1.5470982 6.9272804 10.498641 -7.6919155 -7.498929 8.137925 -7.7116785 2.5837152 8.039947 -4.9288774 -9.681433 2.5158134 -4.0876007 -1.4207356 10.964584 3.6190217 1.7634937 -7.8893275 -2.5976849 -4.7619004 -9.173655 -2.4760625 2.4330437 -10.7438345 15.7760725 0.8657545 -3.550835 -3.039136 -1.8001114 -5.4306912 14.607619 -4.1090307 7.346195 -3.5664043 4.3246527 0.679005 -3.035928 4.5326495 9.655647 0.07051298 -4.268349 -4.0718007 9.683686 -1.8760637 -6.816078 2.8347988 1.8069643 2.0006084 13.657677 -3.0676148 -0.7636274 -3.4252744 -6.493051 -2.1505384 1.0823731 -3.5113237 -2.0502594 1.8839719 5.1781096 -6.2622294 -0.0770475 1.8551029 -0.50106525 5.695163 0.8659136 -4.8447747 8.00835 5.2662673 -1.5658082 9.40998 3.3802614 7.202715 11.088805 3.3501697 -1.8520977 0.80848604 -8.447536 -3.6534011 5.2435308 -12.708245 -10.097644 -4.6074033 -9.140019 -3.3689537 3.8768601 -5.0047097 3.9916728 -3.5387588 1.029838 11.730625 2.9091954 -3.1480744 -2.1882448 3.6503937 -1.0919405 5.3066096 3.4315252 -0.89254117 1.6520342 -10.747992 -9.46818 6.461017 -1.5954735 -3.8747492 7.2171226 5.362476 -8.002238 -0.27547014 7.690142 7.8713617 9.176824 0.30591816 -9.333789 1.3617576 5.6372213 -10.346531 5.197424 -9.201284 -4.3945265 -2.8358746 -6.3265433 6.589944 -11.135412 -3.5240307 -1.5099671 -0.6418869 0.5783597 4.0189233 5.6783977 0.2641797 1.9698111 9.215749 16.095516 -5.87757 2.0507772 0.71428394 -4.4449043 -3.053069 -9.100767 -5.0396004 -4.1292505 6.140352 2.317806 -5.8065577 0.32668304 -2.8779798 1.839395 -1.3816767 2.200336 -2.5891807 13.22195 -5.206992 2.2240953 -11.175784 3.0057373 2.9024076 0.94965994 6.5290723	(R)-tosufloxacin is a 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid that is the (R)-enantiomer of tosufloxacin. It is a conjugate base of a (R)-tosufloxacin(1+). It is an enantiomer of a (S)-tosufloxacin.
13387	1.1337128 1.7372612 -1.8772964 -0.08571942 -1.5955313 -0.16420406 -1.9769021 0.59703434 -0.36799496 0.4955846 1.4007782 -2.3718395 -0.8288231 4.0700364 -1.2862271 -0.05020246 3.0050142 0.8731698 -0.096167 1.8024461 -1.3577763 1.3530669 -3.040586 -0.5732402 -0.63751525 -0.8619027 -0.3120095 3.247789 -0.66713226 -0.747501 0.6680227 -0.6064774 0.13456723 1.7720654 1.9255497 -0.3828353 0.79477227 -0.6459229 -0.77381366 -0.61358887 -0.8420759 0.463013 1.5980121 -0.23012188 -0.9462893 -0.20901462 1.5234782 -1.3914617 0.028422028 -0.7547782 1.4345895 -0.7999592 -0.1710169 0.053258277 -1.8635465 0.5638938 -0.09611145 -0.2191287 -1.54992 -0.71481335 1.1078765 -0.5553019 -1.297299 1.448179 -0.085112184 0.5184103 -0.031332538 1.620517 -0.142888 0.6215238 -0.39424485 -0.34086323 0.37319142 -1.1233807 1.4282829 -1.697048 -0.049248725 3.3839116 2.721484 2.034794 -0.9664585 -1.520512 -0.60819304 3.1208465 1.036568 -1.741006 0.73837847 -1.1590712 4.8390007 -3.3847349 -0.2656343 -0.74682474 -0.5875021 0.2879569 -2.5169573 2.9059365 -1.3665433 -0.29416892 -0.88762814 0.8035709 -0.31553018 -2.700099 -2.295051 0.45632434 0.6715282 0.7369276 -0.36265084 -1.318399 -2.0917146 2.1458938 -0.49675232 -0.48841292 -0.09604168 -0.48105878 2.9811902 -0.9634936 -0.77862656 0.05388227 2.1789384 1.5474381 -0.71603763 0.0685501 -1.2335422 0.57843304 1.8416378 -1.9471989 3.1115067 1.7729948 0.5410619 2.687361 1.1226124 0.15268984 -3.72168 1.8277396 2.9823895 0.64291394 2.3574662 1.6337295 0.88133293 2.2788448 -0.0818528 -0.16845195 0.46094775 1.5405642 0.6464138 0.6074512 -2.285625 3.1599438 -0.112029165 -0.0629097 0.031030923 -1.17861 -2.4278035 -0.14690162 -0.8608991 -1.4643165 0.36715478 0.7238869 1.1778288 -0.8414342 -1.1008857 0.1283505 -4.7355566 -1.0780296 -1.4080223 -2.6268058 2.9500656 1.344911 -1.065267 -1.5376139 -0.83000845 0.15534732 2.1231627 0.1016866 -0.32259822 -0.42264545 -1.0874021 1.8528156 -1.1159022 1.7689323 1.2538364 0.5999227 -1.1726642 -0.36091486 1.583343 -1.3817346 0.002259221 1.8366952 -0.9625138 1.3077233 2.3869169 0.23269218 2.2478583 -0.89295137 -1.1804264 0.7572348 0.4284994 -0.71337414 0.027635455 1.4648249 2.2934856 -1.0913246 0.4981261 0.7795953 1.2673553 2.3949804 1.6670011 -1.4241474 -0.095200494 1.6559627 1.0404905 -0.45925152 0.3009538 1.5714002 1.3098019 0.18475683 0.88447964 -2.11095 -2.2556007 0.8828349 2.2392569 -2.8225708 -1.02688 -1.7742652 -1.1699033 -1.183478 0.18754455 -1.7058816 -1.0464555 -0.62121224 -0.39431486 -0.525384 1.3415633 0.08631334 0.8458838 0.9166501 0.0042919964 0.18392152 0.40479773 -0.8865483 -1.3366823 -3.0837579 -2.771876 0.40763223 -1.8144639 -0.70391935 1.7178941 1.3082044 -1.3552802 -0.5191713 2.5495663 1.8962237 1.840759 -0.4374412 -1.5507369 1.0639299 1.582972 -1.3448502 0.37340862 -1.8410907 -1.1734004 0.14729099 -2.4412513 0.46980578 -2.379177 -1.191356 -0.5524694 -0.20166808 1.7361705 1.7025265 0.9224928 -1.1705633 -0.33086574 2.6663244 2.147272 -1.617167 -0.7991853 -0.7407261 -2.909351 -2.493308 -3.7497463 -0.5536635 -2.1904097 0.9985441 0.66521966 -1.7281212 -1.1324835 -0.30908173 0.6643621 0.63470495 0.19954413 -0.83773255 3.0740657 -1.0461134 0.22823337 -2.7708912 0.37746888 -0.48501423 -1.126852 1.2804397	N-methylpyrrolidin-2-one is a member of the class of pyrrolidine-2-ones that is pyrrolidin-2-one in which the hydrogen attached to the nitrogen is replaced by a methyl group. It has a role as a polar aprotic solvent. It is a N-alkylpyrrolidine, a lactam and a member of pyrrolidin-2-ones.
146026607	3.5284295 6.3429017 -4.734421 -2.0465815 -5.243748 -3.9199204 -3.1119566 0.048026413 -4.8098397 5.063629 3.7246344 -2.2897007 2.3187554 6.2749248 1.1713184 -2.4722798 6.174264 3.1696632 -7.0995026 5.8071766 -3.488386 -5.893297 -1.5605409 -4.0250854 -5.9886355 1.2176318 -0.69370615 3.758833 -1.6012113 -5.625416 -0.40235943 1.9412862 2.9306965 11.063731 6.3091865 2.069182 -0.75715053 -0.10655254 -3.6183174 -0.30961725 -3.9855893 3.2734537 5.0301614 -1.5614249 -2.9607801 0.5715635 7.747223 -3.131097 -2.5956302 -0.313131 5.2972856 -1.1023263 5.118567 2.3717995 -1.1026406 7.543409 1.048447 -0.28812802 -3.8172178 -1.870366 4.0314684 -4.3947544 0.36287448 10.102969 -5.6444497 -1.8360796 1.9851403 5.1711073 -4.0383844 -1.761937 -2.4077568 9.431295 -10.416433 -6.570502 0.188748 -5.843221 -8.751289 5.486416 8.1097555 7.8314204 0.9854805 -4.542966 1.4979838 7.6725936 1.2550366 -1.064136 4.5506744 0.26339194 10.7851095 -3.7127316 -4.334387 -6.8316703 -4.1905417 4.306031 -3.5776203 8.899718 0.6612921 -0.044862173 -4.796763 -0.4722977 5.277981 -13.05758 -4.8086214 -4.3953447 9.080854 -0.5274731 -4.2482924 -3.049877 -2.0841599 8.063543 -3.063938 -4.20666 -7.268689 -5.5657253 7.7228518 -4.3188734 4.0553055 -0.7901491 0.9916122 7.609083 3.0232208 -4.131408 -6.131946 -0.57433474 10.304892 -11.909536 11.898962 5.1018667 0.5365156 7.64734 3.1764698 -1.1805847 -12.284601 3.0669236 12.83617 1.1401389 0.5254632 -2.5633192 5.449403 6.373163 -6.5156765 -0.06092733 0.6621234 5.3128395 10.610935 -7.387138 -6.788356 8.002594 -7.950121 3.387637 3.2678776 -2.8317995 -10.458566 2.4539955 -1.785307 -4.14744 6.3767285 2.7373214 3.2048917 -12.464554 -0.9918184 -0.14522754 -10.611889 -0.027114823 -1.7108278 -3.6884718 15.697573 6.8105693 -0.63843095 -4.5648575 -2.8221407 2.490194 7.478465 -0.6724019 2.289464 -4.552622 5.812961 8.060445 -4.317219 2.8172207 4.666059 -2.8403506 -6.889295 -2.1969116 5.055839 -3.6986117 -5.3988886 5.049045 0.28617838 -1.034852 14.692391 3.202535 2.6934 -4.8561563 -1.639902 -0.13003916 6.2104263 -0.9272034 -0.2957617 -1.405533 4.6854033 -6.646224 5.118994 5.2953124 -0.477731 2.4812336 1.8584213 -3.5286465 3.8576558 2.9982502 6.5023065 7.408987 3.4199154 3.7503133 10.37584 6.334803 -2.7866552 0.7298052 -1.2632288 0.5722586 8.724575 -11.549072 -2.580389 -4.0917826 -11.582411 -5.536239 3.582292 -2.4875975 -0.8468161 -1.6384501 2.3811278 7.1597233 2.8824325 -2.9811296 1.8131009 1.7669117 -1.4368789 1.5232009 0.5786021 -4.983879 4.592511 -6.6097765 -5.19075 0.38594088 -1.7215863 -3.3745484 2.9560597 1.7821429 -3.9062133 1.0626653 6.819028 8.976147 -0.25517654 2.7494807 -2.9502032 5.072051 7.2092834 -6.3226666 2.5114002 -7.0882063 -4.465342 -2.932078 -10.374031 1.6737102 -6.519441 -4.665858 1.8987427 3.0710409 8.344815 3.828576 -0.5438484 1.804601 1.0555803 10.064 9.584882 -6.3631163 2.3147242 4.0803986 -5.898609 -4.3410254 -6.881509 -6.37375 -5.023989 5.700403 4.59496 -5.834262 -1.1999114 2.0504625 6.2897944 0.94106406 8.431288 -5.129279 11.139355 -2.1083956 -1.4733799 -13.445735 0.9489192 3.0443358 5.716977 2.2986515	Yersiniabactin(1-) is a monocarboxylic acid anion that is the conjugate base of yersiniabactin, obtained from the deprotonation of the carboxy group. It is the major species at pH 7.3. It is a conjugate base of a yersiniabactin.
91846106	-3.1926444 5.1033235 2.3879352 -0.32229418 0.44137082 -16.289112 2.1485207 -1.3002241 9.88425 3.5364385 -0.7416792 -3.9005105 -7.6723323 5.208752 3.793388 -0.62253624 4.6820884 -7.515938 -19.711952 8.530727 -4.8226166 -14.394115 -8.811589 -3.873568 -7.305877 2.2940207 2.1099508 4.793185 1.8582696 -6.1695156 1.9753579 -1.3440875 2.6278052 7.491467 13.812039 1.0037098 -3.8493583 7.952655 2.056127 0.6027794 -8.852489 3.8416605 -1.1621995 0.74875045 -2.9052591 -0.5789689 -0.4046839 4.722516 -0.6031658 17.264345 6.003644 -2.2463727 8.301609 0.43801275 13.376542 0.7836723 -3.1946099 8.525986 -2.31216 -1.0647982 4.2795844 -5.7657547 1.6401927 4.384514 -5.667696 0.7572584 4.111991 3.8753245 -0.8524302 -6.5960035 1.2241539 3.6101153 -10.058594 3.4945033 0.24953681 -5.153323 -14.229129 8.64447 -0.3200747 2.304321 -9.279977 -6.311219 -4.507085 2.8981633 4.4385123 -2.563428 7.1317396 1.2189453 6.39663 -2.7546062 -2.0383582 -0.1955804 0.13113925 3.8572016 -1.8346432 -2.4101942 7.8050246 2.3086374 0.6562402 -3.4891863 7.862772 -1.3894817 -11.069736 -0.51482713 8.298147 2.9854314 -1.5746573 0.86781114 1.108892 4.4100375 -6.88207 4.408126 2.386368 -1.5344234 11.547895 -8.154286 -2.3857598 5.0004187 8.358341 5.9292574 6.923454 2.1030245 -8.25031 -3.6865072 5.1584845 -15.552869 13.852183 6.8090296 -10.824941 7.3819 -0.10492122 4.402459 -11.072291 13.280534 17.443874 3.0383668 3.8536692 -2.738457 13.516345 11.5027 -5.346358 -0.26178247 2.2171597 3.2614627 17.206024 -5.957111 -6.58558 12.968527 -10.529783 1.0049567 6.8323874 2.9074333 -8.416531 4.1505985 0.0746471 3.6114216 14.686716 6.961376 15.8612385 -4.8285365 -15.101836 1.6248583 -6.8972597 -0.9455558 4.474174 -2.1451294 22.03551 7.2140193 -9.119222 -0.14732936 7.252784 9.918628 6.2475944 -0.6069333 -2.3243551 0.53188497 10.726174 10.781812 -2.8348784 -1.2234662 -8.533623 1.1548771 -8.766722 0.25285026 0.81010777 -3.1765523 1.4997795 -6.0296226 2.1489472 -0.9345664 6.2989044 4.42677 2.8220115 4.6122484 1.6341002 5.284578 1.6386309 1.3620515 2.0881407 1.4005244 -0.18623644 -1.4629916 4.269933 10.664498 3.3620439 -0.53564686 -1.2540517 0.41984755 -0.018323516 5.581036 2.21415 -1.950079 -5.715164 -2.5744672 -4.1556187 7.33975 -1.7208223 0.41287783 3.6530128 -4.6738305 -1.1846186 -0.2723002 -1.2903287 7.597522 -3.3180494 -7.525396 -7.8761396 2.2855368 3.3173823 3.3394766 0.2392049 1.6705962 1.5799954 1.3018982 -2.3861425 1.029743 8.088317 -0.5186734 -10.791531 -5.43114 -3.0379949 -1.1700249 -1.794781 -1.6950232 7.0767303 1.7544268 1.7637181 -5.743301 -2.0539188 -2.757494 3.2275774 3.1493528 -4.943492 6.036552 4.9285507 7.381191 0.6021123 -11.320677 -4.9795766 3.5512433 -6.0474653 -3.8750148 0.9805696 -0.79319644 1.2164707 -2.211861 5.912799 4.036528 8.021202 -1.2755375 0.45195985 -0.16763759 1.4125359 0.97418046 11.266936 10.97483 -1.5864698 -5.044471 5.952804 5.623889 -0.7239193 -2.1707506 2.5832822 0.7130352 7.325422 -7.0593657 -4.6851935 -3.6266222 9.692238 3.1591935 4.1152625 -5.9551754 14.503825 -2.0094938 2.4852278 -12.679553 -2.084238 -3.1550229 6.1974497 3.4602723	Beta-L-Fucp-(1->6)-alpha-D-GlcNAc is an amino disaccharide that is 2-acetamido-alpha-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-L-fucopyranoside. It is an amino disaccharide, a member of acetamides, a beta-L-fucoside and a glucosamine oligosaccharide. It derives from a N-acetyl-alpha-D-glucosamine.
21145040	2.4251175 2.8925493 1.5578407 -6.194539 0.86067873 -5.147519 -1.5643059 5.482052 -4.7084084 3.026639 4.4963756 -8.0901165 0.9626998 -3.3692534 -2.606409 -3.8722444 -2.9951243 3.938002 -7.225194 -0.6551727 -6.4109583 -4.8060765 -0.5582243 -11.7444935 -2.2016451 7.0048146 1.2782025 6.1561475 -4.878737 -4.667317 0.36321497 -5.3714337 -0.62843335 4.719078 5.3777566 4.8902183 -4.5527916 11.316613 -2.3829849 8.230305 -2.6893747 -8.24449 -0.09653546 -1.3072902 -7.9711123 0.3383386 -2.4850793 2.6406186 -1.2172915 5.6486 6.748201 3.2725112 4.707159 5.3717837 4.465562 -5.611366 2.3809605 -1.4280568 0.4435999 -1.881845 -1.913939 -8.961873 1.2893319 9.8641 5.2679396 1.1629796 -0.16498297 -1.4394153 2.10602 -1.919736 0.27256173 -1.3143412 -4.1721516 4.4042377 -2.769965 0.09759284 -0.569163 3.7405818 0.5672087 1.070605 -6.3160625 -2.6135337 0.3457058 5.0850163 2.1530297 -1.4196165 2.9430943 3.6224866 9.239123 -3.5669963 2.2427695 5.3401203 3.5534282 -1.0821577 0.3035813 0.036191195 1.0131836 -0.5661855 3.1307375 6.4861236 5.019685 4.0402713 -4.630232 -1.6088617 -7.180158 4.0379515 0.77923435 2.0246387 2.7191787 7.384983 -4.117813 4.1385007 -6.206147 -0.7448689 2.0804386 -1.40323 -0.18803692 2.902896 5.9247155 7.991035 10.04517 3.142399 -6.805136 -1.1413735 2.4060576 -11.06835 5.8070936 9.639794 1.2565495 3.7929049 10.413419 -5.4405246 -4.032191 3.5139623 5.8596473 -1.5440509 4.06695 1.9201868 11.7643 -1.794946 -5.7713757 1.1076949 0.3728151 5.304478 9.683066 -12.362411 -3.7192776 8.309042 -5.35934 1.5329853 2.1256146 0.056139946 -6.1027236 1.9523866 -3.7620087 2.8351552 6.0554757 8.077348 11.017384 0.47194356 -8.194643 2.4377284 -4.4543004 -6.994954 6.1846337 0.04064074 5.3092895 7.2740455 -4.1848555 6.163082 2.8075933 8.474267 -1.419232 0.61879236 -1.9519744 -1.1907073 11.448533 5.2011895 -10.3222275 -12.796404 2.3228989 1.1595992 -4.8351927 1.7353616 6.0293803 3.1666381 -2.503877 0.73983216 5.1906786 8.358377 2.8078043 11.434185 -2.8280015 -0.7450745 -1.6448761 1.5820653 0.47740898 6.0132537 3.8556976 0.44818604 -6.362274 -0.6045112 3.105131 3.2466538 1.3017195 -6.876655 1.1055992 0.71528256 0.88029796 1.3726032 -3.138238 -1.468756 4.0754137 -6.8621798 0.767429 -0.7718638 -7.465058 -2.0343745 6.68723 -3.193018 -2.900105 4.7367077 -4.444043 3.9873323 -15.71802 1.212064 -3.948574 0.13651116 -6.286291 6.7193885 -0.3886473 2.378912 -4.924297 -3.579186 1.4371127 -0.41987765 9.202779 -0.0029070675 -3.1491954 1.3791612 -0.2797439 -2.7062292 2.6174343 -2.0077026 3.862753 2.4968998 2.13564 -1.6781609 -3.9756603 5.8000717 5.387507 -0.2605411 -1.4920683 3.3469765 0.1097461 -2.4390213 5.1818366 -6.8955746 -5.014706 -3.228011 1.5748006 -4.8158617 -0.34062025 -3.7447646 4.1202526 0.67257714 0.7995328 -5.5290775 7.4038005 -2.9678578 -3.821406 -3.2742229 1.3382506 3.1552663 1.6077967 8.173808 -2.5914009 -3.6220872 5.1309423 -3.9414668 -4.8244624 -1.5802866 -3.4721193 -2.0254238 8.132099 2.9604409 1.2750576 -0.4272974 5.3585453 4.6439986 8.360356 2.4767587 5.432485 -1.2592044 1.9672428 -7.1542754 4.1463833 -0.70608765 4.8250113 4.2053204	(R)-2-hydroxyoctadecanoate is a 2-hydroxyoctadecanoate that has R configuration. The conjugate base of (R)-2-hydroxyoctadecanoic acid. It is a conjugate base of a (R)-2-hydroxyoctadecanoic acid. It is an enantiomer of a (S)-2-hydroxyoctadecanoate.
6479222	10.08539 11.442264 -0.7842427 -9.841782 -6.1454334 -10.7293 -12.322841 1.1002836 -7.9238133 15.9630785 17.28513 -13.624705 3.6576188 11.405529 3.0486386 -2.309929 12.249562 2.541769 -17.807646 7.62448 -10.058446 -8.834216 -8.566026 -11.577793 -14.64961 7.744824 2.7876792 28.532038 -7.1152773 -11.701467 2.2538576 -3.1924288 -7.348517 10.1239395 24.453722 6.984394 -3.7568846 14.004677 -8.326791 6.8555403 -2.2820697 -8.292009 9.602101 -2.3379796 -10.907465 -2.5854316 3.581828 0.29237795 -3.8609765 11.087839 14.073407 1.1447716 13.540517 3.8722134 5.463007 -1.1065872 1.3052582 6.195795 -1.2829533 -4.513853 5.2931385 -19.093672 -3.4723084 24.692585 -0.1822421 0.07281631 4.369185 2.9389615 8.046412 -12.759573 -2.0517416 1.4638057 -10.8876 1.170028 2.4668899 -2.2636697 -5.953854 18.583157 8.339368 7.954118 -8.268326 1.1681039 2.1850412 19.031467 5.4951954 -9.079436 4.4633512 -4.3476596 25.939924 -14.825199 5.550493 1.7230724 5.601814 -0.89605665 -4.5297856 5.1785617 -2.7840254 2.5895205 -1.2895961 4.265185 4.2216544 -7.1495566 -13.651767 -0.06819837 -4.398789 10.761485 -8.837689 -7.8300548 -1.7248325 16.222565 -13.967794 3.2479186 -7.94969 -4.1142497 3.627759 -3.0302482 -7.580898 7.8323016 12.622863 17.5899 18.331724 5.0062027 0.35525915 -0.87770194 15.549768 -31.231468 19.58068 18.906574 -9.10394 18.490534 18.234327 -7.81497 -13.917976 4.8963566 14.831299 -2.6346958 8.369455 5.5330024 20.184662 10.350326 -11.361646 1.7159352 2.751019 9.3885145 9.222995 -22.988104 -9.270314 14.6439 -13.85044 0.09353843 -5.2647443 -5.8926854 -16.242508 5.7774787 2.368318 -1.3615316 4.797449 14.136097 21.232418 -5.86861 -18.157917 7.5754375 -8.694919 -11.450124 -2.357935 -0.764798 9.350082 12.567895 -8.53325 4.0157 -0.07071105 12.573717 -1.4197751 6.899866 -3.5765948 -2.2038758 11.52792 13.224989 -13.261219 -7.456114 -0.70829666 10.724832 -10.024815 -0.2839567 14.032698 3.8093755 -5.1482964 -0.4824735 8.245861 13.169379 8.14473 19.664562 5.1682434 -8.525862 5.465879 5.5056973 12.186954 6.6227775 8.944258 7.531948 2.723778 1.3943101 10.220412 8.340705 8.461019 0.6021395 4.421985 -4.444912 4.3133097 4.027157 -4.749962 -1.9040186 0.32036418 -16.606174 3.6545098 -0.14195514 1.8061393 -10.576026 5.553717 -4.0681934 0.68813324 3.9332209 -11.142961 4.1878557 -17.541178 -1.5961614 -12.310373 0.10080635 -6.206638 13.69668 5.1973224 0.84877896 3.017065 -8.560651 7.155965 3.8165216 15.710074 -1.87512 -7.3432746 -13.066451 -9.76067 -1.9599719 0.5837393 -0.4306434 -4.8370996 5.545917 -2.6883256 4.773025 -7.424388 6.5760164 11.35713 2.3898222 -3.1378088 4.403708 3.8579237 1.8419542 15.203939 -7.2456183 -7.55978 -1.585563 -1.228441 -1.858042 -9.103737 -4.235735 -1.1473346 -0.7937342 7.07998 -7.611274 13.990667 -3.7644248 -7.1876626 -6.489414 -5.386619 9.531638 6.589214 9.736697 -1.9199181 -0.65511143 7.71515 -12.98528 -18.182652 2.575727 -4.5406346 3.6690598 9.941557 0.6673136 -9.894419 -7.416667 16.46047 12.237132 8.682382 2.5502703 18.090433 -2.9370205 -0.049804375 -14.444563 3.929308 -2.1221724 1.2611371 6.922794	Cholesteryl arachidonate is a cholesterol ester obtained by the formal condensation of the hydroxy group in cholesterol with the carboxy group of arachidonic acid. It has a role as an antibacterial agent and a mouse metabolite. It derives from an arachidonic acid.
91847008	-1.701023 6.441451 3.9790263 0.043847505 0.5437268 -17.139078 1.6246042 -0.79571545 10.517639 3.4071314 -1.2444682 -5.0824695 -8.424275 7.046605 4.1481442 -1.9141626 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.277715 1.5369998 4.501811 1.5627033 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.094048 2.302013 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.9637346 -0.88776684 17.341629 5.356454 -2.3460994 8.077423 0.19299094 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910148 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.787232 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.5320797 -12.579142 9.675127 -1.3546339 1.2413392 -5.757953 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763276 -0.43349332 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377615 -0.15808362 8.469771 3.7748294 0.0046166927 3.1426895 1.8694167 2.4217937 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907014 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105325 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555674 2.2617521 8.380505 3.1322417 -8.042366 2.7388835 -0.36048096 5.4411435 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.770262 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.531041 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.3726635 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722097 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.5551091 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020586 1.73434 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227598 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704473 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.333713 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.534826 2.6707485 0.91417634 1.9342321 2.9497917 2.7416382 -2.8670764 0.35407656 9.595621 -0.3577093 -10.9333515 -4.861166 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.7707977 2.7140553 2.797403 -6.160923 4.8424735 6.7690454 7.316734 -0.25629258 -12.374178 -6.167197 3.4098482 -6.7199664 -5.118629 2.6092381 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616864 0.8222878 1.0412396 0.07725111 0.3658433 12.836651 12.810394 -0.45374638 -5.7179894 5.6334615 5.1078897 1.3326108 -3.0994263 1.2280666 -0.58584666 8.282788 -7.378695 -5.236898 -3.9954078 10.163039 3.6362581 2.6352985 -4.35616 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.2058125	Alpha-D-glucopyranosyl-(1->4)-alpha-D-galactopyranose is a glycosylgalactose that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-glucoside.
9910579	-0.97982085 4.524897 -6.1614914 -2.81111 -1.5963368 -4.7554173 -6.328863 4.825293 -3.3629773 7.002183 9.512948 -12.281434 1.2687309 13.868922 9.423426 -5.5639863 8.201029 -0.72437155 -13.679174 3.718411 -3.4902644 -9.843476 -2.1912723 -4.765214 0.17918178 3.6769326 -2.9748845 11.44064 -2.8039203 -14.42591 0.03314677 -2.0175848 -0.1132499 8.551576 3.549005 6.881081 -2.017207 7.901933 -1.2406228 -0.33303678 -3.1733334 2.5542543 8.052112 -10.895088 -2.1695132 -0.34832117 6.130445 -5.103507 1.3275626 3.5594356 7.4353714 -6.237302 7.8371754 6.4712133 -1.2243202 3.6440444 -3.974033 -2.7935042 -3.581785 -1.530519 2.203145 -3.473732 -3.366383 7.3767624 -4.826123 -0.6663973 1.7211205 3.072001 -4.819089 0.7458479 0.6279762 -1.6882138 -6.5149374 -0.91168904 -0.36467034 -3.7186282 -2.5517788 8.077948 11.128136 10.284798 4.214539 -2.474585 -0.7760275 6.1339993 1.5686709 -0.6295424 0.1136702 -3.136885 9.338788 -3.8223715 -1.2849436 -2.6408896 -1.1114482 -2.0408115 3.4822526 5.456609 0.87680566 3.0653768 -5.8442526 -0.54437554 -4.064354 -12.082871 -5.418682 1.6881429 0.9479823 5.0397286 -0.6205582 -8.28329 0.5478715 4.8510447 -8.046546 2.5679917 -7.243414 -8.079398 6.0376887 -0.72305673 3.5181167 0.68402505 -0.40337494 12.22174 7.0227194 -0.87292963 -2.4086592 0.5322067 9.646908 -13.350069 9.339277 4.9689837 -0.06993606 5.7411733 7.4736032 -1.938554 -10.297241 -0.40492195 9.837026 6.6142707 -1.2211782 -1.7152345 8.312614 9.060922 -8.497221 1.286334 -1.3169233 0.69470525 8.30267 -10.5083475 -7.0020065 1.4234518 -6.5990696 0.58609307 5.7909245 -9.093347 -16.581066 3.5426087 -0.62178797 -3.7980917 3.34472 2.1949198 5.2393527 -7.907728 -0.21118954 2.1933846 -6.2674184 -2.3168783 3.8330073 -0.38872212 11.510773 7.560324 -6.0241213 -1.5643181 3.952245 4.0582485 4.847027 2.6548822 1.7591351 -4.4529877 4.7863474 4.5628037 -7.735507 0.9548342 4.571445 0.5076945 -10.430178 -5.285104 4.9401984 -0.68405914 -15.900179 9.84444 -1.8592832 2.3414042 11.317121 2.444427 -0.70065683 -0.8388066 -0.16888113 -5.427959 5.9170704 -1.4584904 1.6154168 0.30732703 3.4087305 -8.428355 2.120047 4.0831847 -0.99862915 2.719848 3.7405565 -4.1827602 6.7160416 2.8935435 -3.0952303 12.057842 3.246768 -3.2666497 8.298845 -1.2795515 -2.3193634 4.350736 1.5087636 -2.080957 4.022988 -9.149832 -9.180103 -1.2806351 -6.812375 -2.7662718 6.2909675 -1.4472985 4.540662 -2.0968354 4.829175 11.992796 2.7391279 -8.02134 0.14977416 1.1457925 -0.5843856 -1.6584377 -1.6573726 -6.5235205 -1.8172382 -3.7841256 -6.785566 3.2002149 -6.277935 -3.5560665 6.8450804 3.1678705 -7.1739216 -0.62594306 4.1852446 6.430853 3.499578 0.021283329 -2.203913 -0.049091194 5.9640293 -0.8266346 0.6716014 -10.3250475 -0.022272646 -3.7341485 -8.117949 4.1201825 -7.294298 1.0865557 2.7018254 0.08767996 2.4539087 2.711841 2.2365046 -3.5352046 1.5222281 15.94549 8.351019 -5.348344 1.5281681 12.016466 1.520644 -5.5220494 -13.506197 -5.7931523 -1.772874 7.523185 4.8794475 -2.4017656 0.9096854 1.3483124 8.486681 3.2673209 5.2763286 2.619596 10.807197 -1.1092411 0.13699138 -9.679734 4.870257 2.1092288 5.076808 6.360416	ATTO 635-2(1+) is the cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.
57614650	0.67842174 22.583311 24.16669 -4.7336483 5.871764 -67.414604 -3.2547197 8.467709 31.086489 23.055313 -0.08671752 -22.76992 -23.866013 18.213905 7.53228 -28.179287 13.926359 -24.894913 -77.21224 35.79211 -31.493652 -54.671585 -63.362186 -41.228405 -32.867836 36.0085 12.606366 34.337376 0.16473746 -38.05929 -8.228273 -21.948051 18.203367 44.46194 63.699883 -3.5178802 -19.79728 49.971165 6.9767127 19.057041 -42.82183 -2.9475062 12.496185 21.717657 -30.51629 -2.8600545 5.6215477 10.479513 -11.429078 54.85074 38.968468 -13.397879 38.263054 18.505112 59.19028 -6.9676685 -0.5310086 12.961945 -7.761777 2.6314073 7.361711 -39.932884 -5.975072 38.59852 -19.73935 0.85769665 11.754981 21.662949 -3.1001182 -26.861322 6.250557 15.702691 -30.07771 6.955636 -4.7560725 -17.581934 -47.832012 24.261938 -19.09091 -0.12142259 -38.464886 -27.630598 -14.4365835 9.0818 10.530517 -8.823268 15.53372 19.330872 6.4715643 -10.593937 -8.885245 20.127882 4.426733 16.853985 -16.540348 -26.631859 22.56318 -1.5219077 5.313505 -14.337265 23.911285 7.9975343 -39.35319 -0.046220608 8.908937 16.111855 7.9843764 1.3151271 5.0482755 18.40838 -13.876462 17.69209 -2.0301292 -4.608276 31.46334 -33.886215 -9.371463 2.788785 49.665802 32.964542 37.32003 11.623815 -39.357716 -21.259056 20.840012 -70.766884 68.42316 22.263004 -35.205242 27.17856 12.380238 11.16895 -35.968517 54.602478 72.83976 14.420342 17.566925 0.101869926 60.277706 45.093708 -8.956975 3.058549 17.867556 38.369408 69.4685 -21.931541 -21.773384 56.245354 -43.786964 6.8716164 26.055233 13.782081 -38.881237 3.3366623 -7.5329466 9.913567 52.755547 32.01726 63.032646 -27.49214 -85.290215 12.713019 -21.700693 -26.26605 15.594859 -27.247377 86.22348 41.92354 -42.339165 8.124809 11.44653 23.297821 25.929604 2.7601125 -10.597859 1.7115207 49.733463 38.73203 -5.754448 -7.4858985 -19.624138 7.4787817 -38.635372 -1.1376133 10.769326 -2.5103931 1.471042 -32.53482 17.763376 6.043848 34.654064 28.942322 -5.0893807 13.619811 -20.372965 23.979063 2.3503788 10.475606 17.262316 -4.584845 -19.028435 -12.42884 18.085579 60.428345 9.537752 -13.978862 5.250331 -1.2095208 7.4236636 19.823576 -4.7415323 -15.025982 -17.708317 -24.075123 -4.9643 24.912207 -15.979623 -10.339643 23.814392 -16.438839 -7.510805 -1.653748 -14.015424 38.34236 -45.728054 -29.515858 -29.421564 -1.6013101 -1.6496114 8.561885 11.037031 5.4664965 -3.7970064 3.7330143 -1.5905851 9.43514 55.48609 -6.021021 -32.115894 -14.217906 3.768554 -18.574043 -20.63145 -10.866054 33.97314 -4.4195466 20.460619 -22.486198 -23.964664 -18.205551 44.357918 11.952243 -23.483984 14.178034 22.848415 30.65316 30.034264 -62.354584 -33.867146 -4.4819756 -11.149926 -29.258274 0.5463804 -3.5612411 8.376772 -5.8606243 27.682272 3.5119913 53.64293 -2.1592937 -11.112834 2.117168 48.56878 28.264482 65.91249 47.20679 14.59914 -28.1107 -1.7421774 -0.09890467 -6.4583645 -13.76128 -0.6254441 -4.6032405 35.568336 -16.075277 -20.597723 -24.712288 45.58586 8.925487 48.906147 3.3732452 57.140083 -4.0338283 17.764933 -54.30505 5.8079047 -11.622145 30.356459 17.062616	Sugammadex(8-) is a carbohydrate acid derivative anion obtained by global deprotonation of the carboxy groups of sugammadex. It is a conjugate base of a sugammadex.
444	-0.61014307 0.835744 -1.1234248 -3.0874295 -2.7620816 -3.1461766 -3.232091 1.8463569 -2.90336 1.3361727 5.165675 -2.715845 1.574189 2.690519 1.5096294 -1.4468551 4.1588125 -0.3755473 -6.9387193 2.3564506 -4.812252 -2.0986347 1.0377953 -5.3629436 -1.7757723 -2.0410182 0.86497134 6.963739 -2.0060153 -3.5954223 -0.41089994 -1.7608584 2.6813638 6.164643 1.3751496 5.1043897 4.023566 0.45251483 -0.27827916 1.4158628 -1.4838102 0.505579 0.20776306 -5.195222 -2.0691724 -2.4256535 6.203833 -3.7161784 -0.9361778 3.946923 5.198798 0.5059614 3.9528937 1.5052884 1.4045378 2.9706967 -0.9544644 -3.0215678 -2.7017715 -0.6069836 1.506015 -1.7616338 2.4628162 4.560661 -1.9217203 1.0396253 2.7503092 1.6747419 -0.29074422 2.1655538 -0.72478217 4.797865 -3.816134 1.455593 -1.4214715 0.11140148 -3.7571518 1.6265492 4.2845807 5.1410403 -0.33910355 -0.06450237 0.3971991 2.2022085 0.095830545 -3.3688622 1.0436562 -0.43778002 6.1179466 -0.2911696 -1.8105581 -4.05295 0.58207566 3.6361134 0.81833005 3.443485 0.6312228 2.5380533 -3.0707335 0.95174605 -0.07646677 -1.0636375 -1.0776061 -1.2270789 0.65138257 -0.50463897 -2.9113228 -0.74962354 0.6141861 3.6743934 -2.7895777 -5.8828654 -5.1139493 -2.8624823 -0.033860236 -1.3026314 2.4231484 2.5385137 -0.5730063 3.818015 -0.270725 -2.0966804 -0.26439345 -0.903837 1.9983426 -4.32718 4.775914 3.972394 0.20050663 3.1111631 4.853698 -1.575227 -6.5440397 2.738815 2.3513422 0.87483907 -2.7744644 -0.13607997 3.2730353 2.4165733 -3.5594661 -1.9761913 -0.036404394 1.8382928 5.944581 -8.617561 -2.5171778 2.4081993 -4.8124228 0.75324094 3.001426 -4.0216374 -7.19886 3.6244087 0.5748306 -1.1083955 0.9109268 0.022610426 0.73197544 -4.544525 -0.5016506 -0.40059876 -3.2178628 -2.9614966 0.6406311 -1.5591536 7.4972568 5.066923 -3.6943696 -2.46243 -0.15610836 1.5668596 2.4347963 0.14247353 1.8942943 -4.569416 4.3901653 2.8307037 -5.0735106 -1.8179408 6.160666 -0.8984807 -2.3469076 0.9633197 2.457678 0.46584752 -5.0849843 3.2038548 -1.0849328 1.6043546 4.7633805 0.08140672 -0.055609524 -2.7281654 0.063578755 -0.92777324 2.2560344 -2.355532 0.43085995 -0.053748805 0.6126852 -4.839491 2.0489528 2.2443452 -2.1375842 1.2684427 0.029175112 -0.98883533 3.603028 0.96098197 0.31535554 3.9362397 0.6731203 1.0315248 3.263365 2.338821 -2.6804383 2.418616 0.43208182 1.3385758 3.2185752 -4.4590063 -3.8559291 -1.4865056 -5.3405447 0.54504234 2.3791554 -1.6824479 0.86701304 0.082709886 2.6640048 6.323419 0.07020675 -1.355324 0.7063445 0.7942417 -0.55244833 0.69597226 0.4109357 -0.54543847 0.71841276 -0.15131676 0.55797374 -0.09921734 -1.6088442 -0.33814186 2.8399923 0.08480319 -4.926405 0.64259946 1.9242517 5.457489 4.4285865 -0.09630413 -4.214177 -0.90410626 1.7758976 -0.64238274 1.9670565 -1.4556794 -0.5755692 1.2622422 -3.6571314 0.5988802 -3.3675838 -0.4956655 0.057066396 1.3827736 2.4407234 1.4809759 1.3322806 -3.7588315 1.1632706 4.4378266 6.273929 -5.635881 0.08925334 5.479758 -1.0430921 -0.17194238 -7.093329 -2.4511614 -4.464667 4.371366 2.562594 -0.0513091 0.20276949 -0.76930374 3.331068 0.11118453 4.1200504 2.275482 4.9812503 -4.9614205 0.30582726 -4.3934865 -0.04068093 3.7862027 0.3785928 1.5483104	Bupropion is an aromatic ketone that is propiophenone carrying a tert-butylamino group at position 2 and a chloro substituent at position 3 on the phenyl ring. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a secondary amino compound, a member of monochlorobenzenes and an aromatic ketone.
442095	3.0178068 6.976785 -0.7566703 -0.30580848 -0.7688527 -5.9319777 -8.714803 -0.80449075 -1.6410428 4.690572 3.8782127 -4.5647645 -1.50137 7.422396 1.4689924 2.527176 6.0858583 1.8745389 -5.7928495 5.685499 -4.245654 -1.5262401 -5.1010985 -5.2510505 -3.299542 1.6880206 -0.6223459 8.497496 -1.7333269 -3.2738085 0.8198491 -2.8159504 0.001775533 4.3648076 5.366679 -0.6481775 -0.41471958 4.4040833 -3.7770345 -2.1024737 -4.519695 0.94388473 5.202908 -0.8103018 -0.6698209 -4.0046372 2.554797 -0.38313946 0.30972424 3.2950811 4.2150617 -4.820564 3.929376 -0.16237389 -0.9420626 -0.38909936 -1.906828 1.2472546 -4.682238 -0.26404232 2.3903556 -2.2872708 -2.9991033 8.625728 -0.053155575 -3.8141875 -1.1696091 2.0083246 -0.17999184 -2.5117328 -3.501905 2.5172849 -1.9999845 -1.0650997 3.8011518 -3.574235 -3.3359916 9.43642 5.0691833 4.8537436 1.5574293 -2.9591105 1.2379702 5.7354755 -0.20409244 -4.755548 4.674932 -2.8973873 9.516941 -4.8525248 2.2605584 -1.1521326 -0.5963426 0.16402943 -3.1227036 5.041663 -3.9583747 1.1000835 -4.042197 -2.1858728 -0.4913203 -4.762646 -7.2622066 -0.25416005 6.363456 3.6708956 -0.038100198 -5.7913957 -2.703579 6.598639 -1.677943 -2.6942036 -0.24538052 -1.9721478 10.69844 -5.4493237 0.6573153 2.161202 3.9693663 4.198311 2.3338957 1.1784005 -6.5637827 0.1966314 9.065526 -10.388589 8.251239 3.9888327 0.023385115 6.521063 3.3014004 -1.1492193 -9.242788 5.1476965 9.1214285 3.6561577 4.0139947 0.08560437 4.016979 6.2414365 -3.551493 -0.17320676 2.4344912 2.1743073 6.7403903 -1.7744005 -3.7413683 6.8287325 -4.696555 3.8150108 3.2999778 -0.5440904 -9.134744 -0.6628176 0.08190498 -0.45587644 5.9871492 3.193756 6.2214966 -4.475722 -6.931594 -0.83974123 -8.038747 -2.4382517 -1.7921109 -2.1475563 11.713784 4.6583233 -6.1397448 -2.190702 -1.2029383 2.2796645 4.648278 -1.0306633 0.43746772 -1.4451402 2.3869703 7.05899 -4.028905 3.2592576 0.7080569 2.638984 -5.874784 -1.7665113 5.783383 -3.9230866 -2.0037148 1.3111575 0.61754924 2.246662 7.156223 1.8736073 0.26478803 -1.6988689 -2.2983603 2.6890194 4.2893867 -0.23008856 1.4171157 3.2083156 5.2147174 -4.136157 3.5102475 4.6012726 5.514754 2.9995306 2.324509 -3.0586748 0.8395722 4.7197514 1.9726522 1.4744014 0.15823856 -2.830513 3.0489137 1.6016545 0.36526754 -3.2045977 -2.4736369 -2.8728719 5.488679 -8.982811 -2.537199 -2.2654595 -5.9450045 -5.4190965 -1.0953171 -2.4542205 1.1399254 0.1013094 2.831566 2.280939 4.232271 -0.05198002 0.59727645 1.3648362 1.8956673 2.2579072 -2.371404 -2.5478683 -0.8171139 -5.9541616 -4.186501 1.7113148 -2.7151577 -2.9074793 1.0473685 2.1566315 -2.777359 -0.41391122 6.2618976 4.931312 0.43427116 -0.14680734 0.21804091 2.8400853 3.500419 -6.4580517 -2.9181886 -3.2070208 -3.052125 -1.3787222 -6.029978 -0.4049393 -6.2262053 -3.0895562 -1.063442 -1.9434284 4.322704 2.4460192 0.029471558 -2.481309 -2.3412206 5.0145507 8.950671 -2.2733781 0.31384155 -0.09160517 -3.2749972 -3.6728356 -7.5610485 -5.0086775 -4.7967534 3.6433063 3.5912242 -5.6688 -2.6395152 -1.0252546 6.270916 0.21866089 0.055051878 -2.123242 12.064685 -2.1135454 1.7915077 -7.063953 2.1877298 -3.4512887 1.5756685 5.2415857	Geissoschizoline is an indole alkaloid that is (16alpha)-curan substituted by a hydroxy group at position 17. It has a role as an antiplasmodial drug and a metabolite. It is an indole alkaloid, a primary alcohol and an organic heteropentacyclic compound.
60854	3.0229256 11.1319065 -5.897484 -3.6219926 0.21595412 -3.110048 -13.170846 3.5423186 -4.5768943 0.9964951 5.8690114 -8.220203 -1.7763772 13.558628 1.2066026 -0.7846289 7.330527 4.529799 -7.6099563 5.1929245 -6.857559 1.3060887 -4.552623 -8.5811205 -0.3906012 0.13699809 -1.7177111 9.313767 -4.690353 -2.9302049 -1.280115 0.13605273 5.1144824 7.612031 0.83113617 3.8501334 2.9478393 3.0011537 -3.0277956 -2.7944765 -4.3106003 -2.5925891 4.2853327 -4.0706606 -2.2238748 -0.9759156 8.629189 -8.042205 -0.58682287 -1.231804 5.0656347 -0.21201165 4.4130735 1.9613745 -5.0021343 1.9454721 -3.8325813 -4.8109474 -6.5543985 -1.8639926 2.3790617 -0.108097054 -2.0901284 5.6801076 -1.5111786 1.5841378 -2.5834002 2.9591973 -2.2789893 3.3386617 0.9443723 3.443252 -1.520632 -4.0594664 -0.0990875 -3.307248 -1.3527555 11.209879 13.14542 11.108182 0.85383725 -7.621263 1.8898214 4.436268 -0.08956152 -3.2432306 2.3703866 0.1946139 13.665015 -6.5117683 -3.3709936 -5.9477687 -2.5607686 0.34951323 -4.8917713 7.0074024 -5.240293 -0.132709 -7.330916 3.9041498 -0.9778934 -9.013796 -9.235733 -3.097867 4.463765 1.7175391 1.1953418 -5.1939235 0.16750005 4.6615806 -2.484454 -4.10348 -4.772359 -3.1967158 11.333792 -6.1203604 2.1260998 0.856865 2.4483874 8.318007 2.9239564 -4.3300533 -9.341326 0.7633691 9.741766 -9.107364 10.17409 6.132726 2.6124542 5.8390293 5.4048862 -2.6729186 -13.162122 5.309722 13.077327 2.8975852 1.1191329 -2.8101292 2.0363061 7.245699 -3.9174778 -1.1512756 2.8091767 5.1749163 7.6342015 -4.268916 -6.438612 7.368817 -8.194578 2.0300362 8.366929 -3.886504 -10.008991 -0.55495894 -4.0078864 -1.8293768 5.479456 1.1251535 1.6728274 -7.833836 -0.45541742 -1.3063568 -13.328191 -4.148396 3.1197248 -7.356175 12.425321 4.7397265 -1.4248276 -3.6196353 -4.2715144 -2.4624417 9.290518 -4.9237437 4.469408 -2.5510397 1.7000352 1.1116552 -6.6038685 3.0904422 8.116246 0.39423284 -5.2856755 -3.6885386 7.129869 -1.833776 -4.537578 6.046867 -1.7735665 1.2206385 13.383828 -1.1017513 1.821615 -2.3727047 -8.166337 -1.7533431 0.8403115 -3.1420283 -1.5338126 -1.1567965 6.3034167 -9.8995695 2.7453156 1.3883116 2.147242 5.416838 1.441762 -4.9066644 5.1990438 4.134388 0.09796685 7.965796 5.015863 3.942709 8.580702 0.01785729 0.27862635 -1.9260769 -6.3060274 -0.459269 8.480188 -13.597787 -6.4373593 -8.21231 -8.803474 -4.467942 6.704693 -9.574155 1.9610277 -5.112039 0.91579777 6.1462755 5.1909323 -2.6621618 -0.017353535 2.2488313 -0.93776214 2.5865223 3.276392 0.76864696 2.312415 -13.268886 -8.360553 1.0630689 -4.3824162 -3.0096195 6.4428067 3.9357162 -5.163765 2.695024 8.474158 7.8361406 7.5056987 -1.9830984 -7.487014 0.29558942 7.1501923 -6.0040936 1.4871038 -12.155332 -1.444543 -3.1096656 -8.26987 7.947324 -9.3162155 -2.5506034 -4.5784383 -0.35143122 2.936375 6.927796 1.2034124 -1.203256 0.45284337 10.282493 13.0925045 -7.793925 0.49621025 3.455563 -7.386398 -3.908835 -11.707191 -8.109255 -7.930735 5.3620415 4.4496536 -4.194431 3.8560576 -0.265747 3.8871229 -3.3657076 0.9294742 0.16596437 9.959471 -4.883637 4.452681 -5.7841415 2.4890542 1.0990726 -0.6218777 3.5446663	Ziprasidone is a piperazine compound having 1,2-benzothiazol-3-yl- and 2-(6-chloro-1,3-dihydro-2-oxindol-5-yl)ethyl substituents attached to the nitrogen atoms. It has a role as a psychotropic drug, a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist and an antipsychotic agent. It is a member of piperazines, an organochlorine compound, a member of indolones and a 1,2-benzisothiazole.
45480618	6.95081 9.082382 4.210819 -19.56788 4.764594 -11.645876 -6.9231677 15.847204 -16.751114 10.418492 14.853735 -24.13335 4.752895 -8.003916 -4.474162 -10.3242855 -4.6702857 17.087027 -23.788492 -2.8553946 -13.538327 -8.448125 1.0504107 -37.279175 -6.889612 23.537003 1.5950739 24.012512 -16.223589 -13.627307 3.1856759 -12.943287 -2.420469 15.533801 20.289944 17.121094 -15.170021 38.008297 -7.928421 20.306805 -4.8699446 -27.823689 -2.241364 -4.6448026 -26.74923 1.1764205 -7.8888903 9.088469 -3.0884774 17.172745 18.66404 11.549026 16.087864 15.490843 11.997684 -21.665932 3.3753977 -2.3468213 3.933649 -9.167784 -5.527623 -30.559801 1.384929 35.722458 18.485876 1.863553 -2.6977117 -3.5898 8.351818 -9.013089 0.5975481 -7.141433 -10.919392 16.439884 -5.424402 2.7957335 -0.9743696 16.845356 4.765892 2.967402 -19.532015 -3.144855 3.4877708 21.213625 5.5495195 -2.3304296 8.553047 7.0767217 33.4761 -16.945482 8.170714 17.286041 18.240677 -5.4117723 1.9700893 -3.219206 1.2986792 -0.33464038 13.56341 22.276045 14.682624 14.232052 -14.190752 -1.9973458 -23.703363 15.816109 3.4909124 7.06307 11.700366 24.444262 -12.588809 16.597256 -23.41699 -5.503299 2.5893993 -3.1902716 -6.0836616 12.129932 18.27489 28.356123 32.888203 12.0676775 -16.399763 -0.47074154 11.090076 -41.06232 18.076006 31.018646 0.46926475 16.541456 32.35303 -21.113092 -9.602877 9.455975 18.382801 -9.775125 13.219451 7.9627075 35.87207 -3.688347 -19.467566 4.27483 3.4017713 13.521501 28.77963 -41.580532 -14.732566 28.669107 -22.399147 2.4362137 6.2325654 -2.6244287 -18.928486 9.082754 -13.990575 10.414258 14.037492 27.669432 39.16954 -0.32483536 -25.839237 8.052358 -14.286864 -20.423702 21.1356 5.0869145 13.044672 26.757324 -10.671418 20.402514 9.180807 23.685179 -4.7050414 2.976283 -7.1557713 -1.4652557 36.900673 12.851649 -35.448105 -35.860004 3.1390693 4.3124895 -12.548969 3.398845 20.875702 13.731526 -5.8951855 -0.13583808 16.775808 26.110804 5.2784486 34.960785 -9.139984 -3.3206127 -0.41436252 6.541135 2.593538 18.922482 15.820544 4.8281927 -17.733732 -0.3142721 9.261291 6.6459417 5.9234867 -23.969837 2.2483006 -1.2784848 1.5338172 -0.63438034 -11.574381 -1.1109723 15.95208 -26.611704 2.2308962 -5.6443586 -18.542286 -5.8462734 24.339409 -12.48083 -10.660059 17.696781 -14.218538 12.213002 -51.274006 7.192398 -16.226871 -0.56826776 -18.67047 23.111994 0.46625668 5.2916765 -14.6574335 -11.031345 2.5016956 -0.061941378 30.263561 0.2074266 -12.31552 1.3324167 -5.582138 -10.20594 9.198902 -6.5163426 7.8460526 12.218114 5.774478 -8.113284 -12.533352 23.664116 17.503216 -3.5998135 -3.588354 8.782333 3.9458952 -9.403518 17.628704 -20.778921 -20.812605 -11.418541 4.311569 -15.326827 -3.128442 -11.757113 14.188371 0.53112936 4.52739 -19.734285 21.932926 -8.698531 -15.196999 -12.238765 0.6890433 6.612142 0.03528279 31.870705 -11.686542 -10.731926 20.994942 -14.478288 -16.387707 -1.5082295 -8.948518 -6.905264 24.072538 13.128539 3.7455435 -2.4065948 18.288082 18.713379 20.918163 6.519931 14.669925 -0.77934396 9.091323 -17.6559 16.737474 -1.0478083 10.680731 13.625159	(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid is an optically active mycolic acid having one hydroxy and two olefin functions at respectively positions 3, 23 and 33 of the side-chain.
121596221	4.207576 14.247725 4.306393 -6.658559 0.55142266 -16.593536 -2.92589 4.79133 0.39396268 7.3394756 9.243865 -9.163244 -2.3431528 3.5069478 1.7272964 -3.9007168 4.8748703 2.7847557 -22.99558 6.581538 -8.093516 -10.891401 -4.369533 -12.879929 -10.67611 7.6966486 2.501613 12.921193 -5.0352626 -9.200859 0.6544647 -5.692663 -2.0461352 10.289672 19.755707 6.617373 -3.2270892 16.253958 -1.1465567 6.0689473 -7.4172783 -6.6579347 -3.8682976 -4.606303 -12.171062 2.9349961 -0.68123794 6.087788 -3.2923903 14.062669 13.959756 3.8405938 11.991825 5.297664 12.943352 -7.030984 -1.3760964 4.1237473 -3.4872894 -5.8559556 2.9798238 -15.083926 2.5016754 15.879845 1.5298264 1.1993248 3.8202677 0.027344406 4.8679233 -8.321226 2.439384 1.997268 -10.950951 6.5966587 -1.7465146 0.25769114 -11.668789 12.992776 3.6411114 4.1294146 -9.130465 -5.614566 -0.82660776 8.903586 2.933775 -1.4666535 8.554371 5.2062654 16.580206 -9.018114 1.7200518 2.8873537 6.742686 -1.2354752 -2.2807965 -1.2269031 8.135916 0.91259414 6.0791917 3.7450569 10.606712 4.13579 -12.370884 -2.2949176 -4.2930517 4.6775894 0.34431753 1.7964737 5.308789 10.464112 -9.460539 3.887318 -8.4787035 -3.165504 7.9854493 -2.1918225 -7.2353044 7.269756 12.151135 11.687673 18.117174 2.4672484 -10.442407 -1.8296244 8.524784 -25.609062 16.30327 17.906235 -7.7419944 14.500331 11.158023 -4.099169 -10.110802 10.193558 19.90451 -1.3973808 7.310595 -0.35866153 20.664194 8.831669 -8.088474 0.17954178 1.7805513 5.880756 21.82892 -19.138773 -6.689478 18.813845 -15.154274 1.7569616 7.749578 2.0186043 -15.2886095 3.2940748 -3.3620834 6.228091 14.237274 15.8256235 24.3305 -5.6374116 -19.446957 5.748484 -9.052622 -6.817044 11.420011 -1.7604012 19.301342 12.023645 -11.823255 6.6665564 8.885007 15.525013 3.076129 0.40075287 -2.8032546 1.1305479 19.34141 9.9489355 -8.950804 -9.226448 -4.563385 2.9394698 -10.326611 0.46718276 7.4888964 1.3193083 0.9531231 -3.4906719 5.804395 6.526565 4.999245 17.15182 1.0672392 0.9143566 0.69927055 6.110285 5.4895372 6.615962 3.2462385 2.3801403 -5.118993 -0.88100976 6.5525026 8.731178 6.2191854 -4.30729 -0.43126222 -0.74269235 3.7797468 6.0535207 -2.4470496 -0.15015933 1.6063933 -9.204066 -2.2544398 1.2522316 -4.4548798 -2.5446906 13.752468 -7.0024223 -5.1805744 5.4408545 -5.673909 9.44689 -19.435202 -3.3140695 -10.459424 0.9098546 -2.8085883 6.4609404 4.2963705 4.7978425 -2.4649801 -4.5663548 1.0921695 -0.0069180876 18.310547 -2.614294 -11.323079 -5.667391 -3.052841 -2.5136883 2.12741 -4.4754725 9.013065 4.775798 -0.857261 -3.6276407 -3.3259652 8.537753 8.749886 1.4621655 -3.3467882 4.769194 6.51227 0.93681073 7.1705227 -14.063658 -9.798767 -1.074516 0.5698155 -7.2767825 0.14677131 -5.0349245 7.5349326 -0.7899314 6.065225 -3.7191687 11.9219055 -5.0912895 -4.3734694 -0.870075 1.4815723 0.37115487 9.406144 21.088942 -3.5319448 -8.889723 11.264013 -0.50861424 -2.397592 -1.3437166 -4.869831 -1.4110204 14.248398 1.0198355 -0.13656728 -7.5273886 10.611687 7.352953 8.701158 -0.84175056 15.403348 -3.071438 6.326383 -11.537965 1.2374325 -0.75672245 7.3262815 6.3010964	1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol(1-) is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 1-acyl group is specified as linoleoyl. It is a conjugate base of a 1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol.
70678847	3.3069587 3.918526 -0.1149739 -2.2931857 -2.9203942 -5.1691337 -1.7799543 1.0865481 0.5207462 2.8843935 1.6516951 -0.5619648 -0.8113702 0.6937747 -0.38475353 -1.3995798 1.7726339 -0.19888577 -2.492519 3.3494358 -3.6344233 -4.075072 -3.3622525 -3.3937647 -2.5679395 1.1311849 1.2690932 2.4606164 -0.66943634 -2.6388133 -1.2296276 -1.4734977 1.2985032 4.144181 4.7462597 0.6595125 -0.5287468 1.4906801 0.4068281 2.9547899 -3.4552362 1.1301433 2.4135327 0.7409247 -0.35062292 0.6748891 1.3194456 -0.66200656 -2.7952983 1.1184376 4.4141903 -1.7633322 2.9417095 2.3389044 3.026519 1.7650838 0.772724 0.21821268 -2.0184095 0.2944931 2.0312445 -1.3466728 -1.9810634 1.8813039 -2.5742517 0.0805911 0.84817296 2.2196665 -0.67484176 -0.8356341 0.7265613 3.779121 -3.9080062 -2.9256334 -1.6886425 -2.7896574 -4.200718 1.0358186 1.6789676 1.777264 -1.8920221 -4.075891 -0.64706284 2.1224828 1.6924813 -1.9172528 -0.4765657 1.2599972 1.8784336 -1.3154904 -0.78553283 -0.25756145 -2.5446188 2.0199926 -2.9738355 1.392636 0.9496636 -1.0669183 -2.0585313 -2.1518223 2.8620372 -4.839251 -3.6220002 -1.8339834 3.0413933 -0.57410204 -2.6534529 -2.1656334 -1.8670413 2.5709212 -1.5099164 -0.30672416 0.4336259 -0.8005441 4.8282495 -2.8279767 1.5549304 -0.027551472 3.4825084 2.1324656 3.050478 -2.1729822 -2.9035006 -1.6253724 2.9246943 -3.4227054 6.230174 2.5578651 -1.6333827 1.1141629 1.6357024 1.7313104 -5.096969 2.8364396 5.9370666 1.8687696 3.087844 -0.04760079 4.8178678 3.5102003 -0.47766188 -1.1084517 -0.5064983 2.9820278 3.0799851 -1.3223482 -2.162966 4.0679164 -0.95437634 1.3558327 0.7564552 0.68137527 -3.5959058 -1.8200814 0.6332333 -1.6981115 5.3074327 0.585968 1.8405632 -2.4174285 -5.467031 0.58538944 -2.3489466 -0.7778511 -1.2511172 -5.035523 6.3876743 2.0748446 -3.4849935 0.18125077 -0.6976979 0.25565714 2.1817942 0.7076775 0.38666964 -0.7185818 1.0837862 4.6665287 1.8489146 0.87319493 1.5535549 -0.144727 -3.6802754 0.28754395 0.12620345 -2.8951447 -1.9897156 0.26743376 0.39923486 1.1445913 5.2317514 3.2552037 1.6061491 -0.065675765 -2.8552263 1.7229643 3.0854247 0.109703094 0.16963531 -0.32421875 -0.377281 -1.4125407 1.6834632 4.796412 -0.3292087 1.2311339 2.2086933 0.10678093 1.7924136 3.7239416 0.6612499 1.0086863 0.10245022 0.72969794 3.6013293 1.6113105 -1.8509212 -2.7705367 -0.1287982 0.092767105 2.125061 -3.1399019 -1.8554547 1.5066794 -3.169648 -3.0497851 0.39603317 -0.6134582 -1.4548221 -0.80008334 -0.10326618 1.6185298 0.4702851 -0.16568904 1.2972581 1.3298357 2.4953992 -0.5802064 0.11652082 -0.888643 1.0091192 -2.3351502 -3.3261263 0.14991853 0.17196944 -2.3498156 1.7209285 2.6507728 -0.5309944 -2.4962895 3.7045002 1.505293 -1.4420947 1.2390811 0.37814236 2.4946744 3.6542776 -4.0119343 0.82262915 -1.6368158 -1.1884685 -1.4026588 -1.3628747 0.35736924 -3.5910435 -0.78746724 0.014839396 0.68639445 3.2680929 0.46317935 -0.5033313 2.2037547 3.3409815 4.95459 3.3469436 -0.91448706 2.2755432 -1.9999315 -3.2226815 -1.1759627 -1.7458007 -1.635888 0.37545174 -0.4743253 1.531297 -4.2386374 -1.4286859 -0.9073573 2.4427643 -0.22058806 4.328262 -1.6463664 4.106582 -0.7634823 -1.0011845 -5.435215 0.5010764 -1.0827572 2.9183898 1.9654845	(2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate(2-) is the dicarboxylic acid dianion formed from (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid by proton loss from both carboxy groups; major species present at pH 7.3. It is a conjugate base of a (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid.
70924	4.6313643 4.8802953 2.67729 -10.870313 4.185914 -5.334829 -4.1060452 9.512081 -8.859471 4.9758577 7.7718344 -12.960093 2.050018 -6.3700123 -3.7305412 -6.657107 -3.1294098 9.630442 -12.567869 -2.8722782 -7.818466 -4.4400287 1.6722474 -20.743946 -2.9891639 12.278201 0.03055628 12.364656 -9.644445 -7.250537 2.1365452 -7.6523476 -1.300942 8.321907 9.451009 8.215739 -9.006983 23.074646 -3.8568473 11.632023 -4.009031 -14.673182 -0.5650574 -3.4655912 -15.120488 -1.3857058 -4.9017673 5.302548 -0.38651884 10.25403 10.792992 5.6994023 8.531231 8.630721 6.6718955 -12.261095 2.9055424 -3.5026124 1.6074314 -4.0482225 -3.9911084 -17.135597 0.73654604 19.735691 11.503711 0.9550525 -2.7169409 -2.8983378 5.198998 -2.5633507 -1.3872458 -4.9602385 -6.4847546 10.357085 -3.0199986 0.73060477 -0.5288641 9.322563 1.2946553 1.1909127 -10.919229 -2.6618783 0.8586751 10.687792 3.3134048 0.027283069 5.5347176 4.846423 19.221584 -9.723644 4.863912 11.82433 8.99478 -2.1792452 1.7563617 -2.7642918 2.874988 -1.1171514 10.095177 13.195458 8.392981 7.9503913 -7.045895 -0.1134625 -15.302812 9.472156 4.3169827 2.1215146 5.6986585 15.253014 -6.908463 10.935046 -12.2129 -2.2120304 1.9951081 -1.1972089 -1.3693041 5.908629 9.43902 14.85097 18.184475 6.3486776 -11.568291 -1.3598703 5.3770723 -22.912067 10.200039 15.259655 3.9814675 9.733047 18.628025 -12.592365 -5.4541636 7.0542965 10.057409 -3.1013165 8.386365 5.832511 19.84229 -1.3651981 -11.637993 2.8630185 -0.31762806 6.86761 16.784267 -23.267097 -8.723066 17.206297 -12.468023 2.879456 5.5264373 0.22854239 -8.828115 4.43123 -10.024423 6.622916 9.437907 16.553267 22.94427 -0.41433954 -15.289245 3.02094 -10.02424 -11.694285 12.557769 2.7961376 8.541 15.729519 -7.3434196 12.177204 7.6522865 14.124258 -3.1555688 1.7449825 -4.114671 -1.3919665 20.990824 7.669618 -20.739243 -21.189531 1.9587721 2.6071303 -6.9520288 1.9014702 11.437132 7.554395 -3.229552 1.3839586 8.221155 14.694017 2.8586354 19.907099 -5.505336 -0.0110787 -1.2391667 1.3220159 0.6370997 11.868514 8.831398 3.335394 -11.995335 -2.0895095 5.0279903 5.7985697 2.3316522 -13.429959 1.2179174 1.1149535 -1.0644183 1.5247173 -8.234483 -2.3064244 9.62121 -15.734627 0.5779141 -1.607611 -12.055315 -2.92293 13.399262 -5.381588 -5.6682653 9.299191 -8.969749 7.0890145 -29.121557 3.8374803 -7.6379275 -0.28872597 -10.7030735 11.830176 -0.4327402 2.9028833 -9.240367 -7.652985 0.42944196 2.0603464 18.481588 1.1468086 -6.3783555 2.972898 -1.4045054 -5.5006847 6.201382 -3.7006798 4.5893307 5.8391523 5.8806415 -4.2041354 -6.2990103 11.681225 8.677181 -2.6321285 -2.11149 2.5077214 2.1137073 -4.6945105 8.602885 -12.293682 -11.323932 -7.6667233 2.3414743 -8.820313 -1.1486453 -8.048643 9.994205 -0.7972957 -0.39395535 -11.986911 11.354708 -4.34733 -9.083469 -7.3283553 3.0739834 4.093058 -0.13999563 17.1875 -7.6157784 -7.6984243 12.304348 -7.0694103 -8.486025 -2.9447727 -5.560758 -4.8989115 13.2101755 7.069838 3.665658 -1.6492419 9.68623 9.390864 12.9914255 4.872284 9.034439 0.9298563 6.7640014 -11.5220785 10.052886 -1.3711863 6.535244 8.807324	Palmityl stearate is a wax ester obtained by the formal condensation of palmityl alcohol with stearic acid. It is a wax ester and an octadecanoate ester. It derives from a hexadecan-1-ol.
91820303	6.055587 12.2315445 1.1432085 -6.4863906 -4.306736 -9.58112 -7.604138 1.6361705 -12.14969 9.525407 15.221455 -7.7103863 6.2441998 6.8883076 4.7562075 -5.02032 7.94868 6.1243377 -17.392128 6.96822 -3.191123 -4.6155257 -1.3987548 -9.517286 -8.886443 6.1150403 6.862845 16.05967 -6.7367606 -7.618311 -1.9535383 -5.2845955 -5.5061474 5.9784803 17.048464 9.621865 1.0117638 6.199427 0.20211671 5.2928553 2.5280974 -6.892156 -1.1041672 0.023186058 -8.908908 4.1767697 -0.3214666 1.1286316 -3.9237401 2.1538427 8.710518 7.2465196 6.108485 6.1130977 1.1363627 -4.1745486 -4.1165276 2.895875 2.212596 -6.744866 1.4395088 -9.377977 -1.852033 10.887856 1.9013844 -0.57965684 4.433891 1.0597799 6.400563 -12.884161 8.717466 -0.054186523 -7.0032587 0.7766181 -1.0454683 3.4791641 -8.2346945 9.956038 4.1924863 5.188353 -4.0246754 1.0851716 2.927496 12.848202 2.3430207 -2.6582315 -4.898122 -2.181076 11.355884 -7.2245126 4.2980294 1.8675425 9.220279 -2.5821638 -2.8536856 2.4078376 -2.038917 0.70423573 -1.5900841 2.2164671 5.3385224 -0.8864176 -7.4284716 -3.3425949 -5.621404 6.7774386 -4.4988055 2.2432382 4.909316 7.272922 -7.1018877 -2.1488261 -13.968168 -7.2229686 -1.8820931 2.3178365 -10.531603 9.020355 6.1399994 11.111752 14.454949 -0.6724755 5.451291 3.0599928 11.212453 -20.944126 11.38182 14.408874 -7.951918 10.172095 10.265588 -5.958828 -5.045268 1.7772967 9.414926 -8.117158 1.9977548 0.4495654 13.695289 4.854846 -2.3331013 0.61179423 5.585635 6.8478966 9.93847 -16.416492 -4.586255 8.4073715 -7.395913 -2.891989 -2.7428443 -3.677228 -12.327783 3.9500554 0.7283833 -0.4704944 -2.5176108 10.908561 15.448974 -2.8832242 -11.939773 9.789702 1.6096416 -5.602924 9.706323 1.062861 3.8218904 11.189286 -2.6309965 4.923333 -2.2793791 11.497737 -1.7487414 4.080263 -2.9817388 4.755098 15.314962 4.361377 -5.400321 -4.4176474 2.7499998 2.570583 -10.188807 -1.7829086 7.2994843 3.91468 -7.511987 -3.3182366 4.5602994 7.221937 4.6074677 12.535377 3.7157826 -5.50488 5.792211 9.153272 10.352156 2.4865153 7.881429 2.135226 3.4007583 3.4911466 1.7767507 -1.982158 5.531905 -4.2851744 1.2537084 -9.011109 6.4597898 -4.725721 -0.7659339 4.5238543 8.370353 -9.44274 5.7913456 -4.259505 2.4548469 -8.626773 6.6170173 -4.3969626 -2.766246 10.519284 -4.8324337 4.8201137 -15.6173115 4.8824444 -10.490078 0.73787767 -4.009968 7.321103 7.112225 2.6922498 2.1534753 -5.599247 5.0876665 -3.499418 7.4949517 -6.081611 -10.139351 -12.706796 -4.902348 -1.9947178 1.4210887 -5.95305 0.15827186 7.081624 -5.775656 -0.87130773 -5.219256 11.246649 10.108994 4.0870967 -0.54307604 3.0945747 4.224797 -7.305447 12.022609 0.46315965 -10.933701 -5.370597 6.662187 -7.0012794 -4.9761014 -4.552555 1.7671497 4.7731094 13.223784 -2.5025494 9.321503 -3.438864 -5.723528 -1.8213772 -0.5247293 2.186293 -0.23262085 14.106449 0.025214165 4.609625 7.4081397 -5.9448633 -9.556295 9.7391205 -4.53504 4.634308 8.836965 7.7433743 -0.179496 -2.999567 9.979898 8.15673 5.452872 1.9194691 5.11104 -2.707075 1.6513033 0.36643198 -0.10935302 3.4775045 3.772068 1.3396116	7(S)-hydroperoxy-17(R)-hydroxydocosahexaenoic acid is a hydroperoxy fatty acid that is (4Z,8E,10Z,13Z,15E,19Z)-docosa-4,8,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 7S-position and a hydroxy group at the 17R-position. It is an intermediate involved in the resolvin D1 biosynthesis pathway. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and a hydroperoxy fatty acid.
16744613	-2.1584759 2.1844368 -3.2254884 -3.4963865 -1.4206214 -7.2764134 -6.0960574 4.864183 -0.925834 2.761936 8.083372 -8.768755 1.040361 13.56599 7.7315793 -3.60688 7.631258 -0.54602927 -14.470599 1.5579197 -3.868901 -6.921288 -0.6856683 -7.0461054 1.8837206 -2.1592674 -0.019350111 11.054924 -3.8228016 -2.8756285 -2.2546248 -1.7727381 5.4186964 2.251464 2.2658982 4.8807807 1.5046895 2.756591 1.8579367 -2.4905853 1.4762594 0.14589712 -0.6919707 -9.115739 1.186023 -0.7224362 8.537992 -3.5055828 2.5989537 7.8743286 6.203355 -0.7882407 4.9673586 7.494329 -0.9137908 1.3782394 -7.8890443 -6.908474 -3.968813 -2.6061046 -1.2382624 -2.5202734 -1.4545352 2.8528934 -2.4359238 1.1965327 2.0422473 2.1488621 1.0651803 3.7945893 4.053616 -2.4140131 -2.7344127 0.97962487 -2.9915981 -3.9856732 -7.0824103 11.434818 8.984723 6.0049095 -0.48500258 -5.006426 0.20497875 0.37831706 0.54751873 -0.30439448 -0.15931514 -2.7474897 8.899027 -3.01172 -1.2835857 -6.4281826 1.1373711 -0.78917414 1.5229577 1.1001323 1.9140273 0.70115054 -4.5963416 -0.5685371 -0.95524096 -7.458332 -8.844779 -2.9994879 4.6825943 2.9820678 1.259667 -3.2158568 4.4624968 -2.7563448 -5.671003 -0.5887407 -5.1123056 -0.77331895 7.464433 -6.5533543 0.44046652 -1.2934258 4.8234873 11.0229225 5.536126 1.08266 -3.5290124 -2.597956 7.8817797 -9.100568 5.4154677 7.013513 -4.5578895 4.0729594 4.4372883 1.9054744 -9.853157 3.1946712 12.565636 4.692224 -3.566022 -4.067756 6.279421 10.788257 -4.6988688 -3.6811535 -2.1883266 8.855093 11.226776 -9.185968 -0.25699717 1.0811181 -9.780102 -1.0260627 6.6858325 -2.8369377 -16.682686 4.362345 -2.548645 0.7392274 6.221656 3.6789536 2.128581 -9.473896 -4.29664 1.9584093 -1.1387831 -7.6752114 9.361081 -2.9227178 9.783943 6.4228272 -4.1266384 -4.397034 0.44570053 5.8522844 6.4292746 -1.0866375 -0.20003738 -1.4147929 6.4770765 1.4447972 -4.4399657 2.041508 5.7034016 -2.866457 -9.642056 -3.4260883 4.097522 -0.85886014 -7.208094 3.706196 0.6710156 1.0250252 6.6248446 0.4886645 0.42709255 0.40283298 -5.6203423 -0.89195806 5.2405553 -2.1236804 -2.7624032 -1.4495301 1.3604152 -8.731433 1.9699697 4.1041408 -2.1645427 -0.26493615 0.46316284 -3.9595623 6.2445297 1.0910227 -4.505537 6.9277706 0.8043632 -1.8513094 4.3699403 1.9970626 0.58849025 4.5794945 -1.9563897 -3.4299555 0.87363565 -6.8820662 -6.69244 -2.6339436 -7.5041184 0.047599204 7.7070932 -3.0818803 2.9574625 -5.006316 5.114797 8.90226 3.4084978 -2.2290165 -3.731696 -1.2491901 -1.5520266 0.37201226 -1.4949534 -4.554618 2.2127595 -5.721401 -5.943045 -1.2414665 1.4848702 -0.14057341 4.214599 0.6787299 -4.702079 2.9217932 2.3511484 5.5015187 4.3034296 0.41179305 -4.5038514 -2.3860357 4.2995806 -6.4610333 1.2725911 -8.834741 0.44548398 -6.4681597 -6.113191 6.539818 -8.596652 2.4395072 -1.3994255 1.9087609 2.32727 5.896445 4.37514 -4.5381403 0.24760704 12.261568 10.385569 -1.4414784 4.3585234 7.293614 2.670785 -1.1071801 -12.151838 -4.4078283 -6.8305545 6.779808 5.3820004 -5.4635296 2.9120762 0.50345457 10.041243 3.2335637 3.0546293 1.7633095 8.616651 -2.0321908 1.6350651 -4.6139135 2.3216333 -1.0531504 2.5065203 2.7597928	Isosojagol is a member of the class of coumestans that is coumestrol with a prenyl substituent at position 10. It has a role as a plant metabolite. It is a member of coumestans, an olefinic compound, an organic heterotetracyclic compound, a delta-lactone and a polyphenol. It derives from a coumestrol.
11615528	-1.323363 2.7640748 -1.6246533 -0.9872039 0.75194955 -5.3911014 -3.410073 1.4842309 -0.72013193 1.5078013 4.1141577 -3.5084622 -0.36555085 5.3851085 3.596908 -2.8435943 0.78261536 -0.91671836 -7.0270085 3.887523 -3.186624 -1.3396158 0.07642444 -2.8416247 0.02871874 -1.50094 -0.8513216 3.8446238 -2.648681 -1.7070973 -1.209722 -0.017828576 0.8628081 3.0439801 -0.043630395 3.6054802 0.3844709 2.6934671 -0.9777405 -1.151134 -0.79228985 2.1992323 2.5013864 -0.9915437 -2.2301052 -1.697407 4.5774875 -2.5020354 -0.53311056 3.72183 3.0653224 0.79085517 2.7919059 2.389816 -1.6613935 0.93263566 -3.1370785 -1.7671208 -2.7158792 -0.66680837 0.29514435 -0.050025187 -0.84852755 0.33846846 -3.038954 1.3564664 -0.6307856 0.49672747 0.4116552 1.1179754 1.1500142 0.62016726 -0.18408662 0.008835256 -1.2460839 -1.8614157 -4.1599116 4.829988 4.17869 4.7948284 1.993468 -2.1577492 0.78500825 0.7660759 -1.4978505 -1.3280256 -1.1478097 -0.6320678 4.074045 -1.0562708 -1.0184212 -2.8352156 -1.3043337 1.4838374 1.0657643 1.0418377 2.6920605 -0.68828046 -2.8109078 1.0428412 -3.5629823 -2.0512881 -3.8767374 0.024990663 1.8923782 0.864201 -0.9169355 -4.1218724 2.0252416 0.30712393 -4.4185023 -1.1906171 -0.84073865 -2.3270762 3.1419973 -1.279522 2.6210477 1.7750689 -1.0735515 4.3578854 2.1583753 0.51381034 -3.4411337 -3.4386322 4.4796176 -4.0232053 3.7948487 0.60447055 -0.22018708 1.1400017 2.551995 -0.21645623 -3.0007782 1.9782639 2.5578775 1.5983684 1.6143531 -2.763462 0.92547965 3.4663959 -2.7909915 -0.24485035 -1.420774 0.6670773 7.4912453 -2.8928692 -1.8260024 1.8881463 -1.9772302 0.6497469 4.996941 -3.7554312 -3.6410363 -0.36815542 -0.5572059 1.289674 2.0187452 -0.4796245 1.200501 -3.1115024 -0.9392053 -0.23535635 -3.8314183 0.70931506 2.4246833 -1.2523144 5.049021 1.9735523 -2.352223 -1.7869363 2.0194473 0.49620652 3.9560513 -0.68060964 1.0946809 -0.9326923 4.317709 2.809139 -2.5694733 -0.62953484 2.5922282 2.9516869 -2.9654381 0.039970227 2.0281708 1.585 -2.736191 1.20976 -0.27874863 0.7051333 3.4505503 0.51094496 1.1718273 -0.11641462 -2.266497 -2.328586 2.2593558 -0.48535132 -0.79439527 -0.7501806 -0.8656871 -5.7702003 2.8375275 2.8420327 1.1980093 1.6166424 -0.63868934 -0.691056 3.2295337 3.6248226 -2.0766003 2.6959152 -0.7121833 1.2152191 2.4335642 0.48008525 -0.97325516 0.8596375 -0.990384 -2.2775967 -0.5437992 -3.2743735 -4.4154906 -0.20361507 -2.9734488 -2.0196514 3.1453896 1.2456309 1.3605291 -0.76844263 1.3899578 6.726963 1.0726894 -0.26743126 -1.6960018 -0.61695683 -0.035926923 0.7450696 -2.2458823 -1.0533797 0.22898471 -2.3761616 -1.0680758 0.10651325 -1.256279 -0.9879396 3.1983669 -1.6471874 -3.0072212 0.87916803 -0.8646882 4.0028133 2.526999 -0.8633704 -2.9718308 -0.30466372 1.0661181 -2.7327077 0.33233425 -2.5709493 -0.4987077 -1.1619648 -1.1158605 1.9346234 -3.1165726 -2.407386 -1.2768731 1.1562042 -1.1074803 3.5570817 1.1496425 -1.9348717 0.2491203 5.0052366 5.93108 -2.2671914 1.840468 1.4449154 2.1920416 -1.5475142 -4.5894585 -3.8810081 -3.1521823 4.8048763 4.0150776 -3.1345134 3.7080958 -0.4080243 4.6929297 0.71770155 2.6818728 -0.861164 4.7753463 -2.4199476 0.2638855 -2.4064722 -0.6266165 -0.02105143 1.7857538 2.2427874	O-cresol hydrogen sulfate is an aryl sulfate that is o-cresol in which the phenolic hydrogen has been replaced by a sulfo group. It derives from an o-cresol. It is a conjugate acid of an o-cresol sulfate.
45	-0.95527226 2.2963176 -0.6962393 -1.2593517 -2.1660185 -3.8117728 0.75017744 1.3703772 -0.47404355 0.060930826 1.1785183 -2.5860426 0.008903246 -0.2549889 -0.43569642 -0.21180767 -0.03215468 -0.3358311 -4.1960564 2.1518314 -2.1414886 -3.1202753 -0.63092595 -2.6856654 -1.452472 0.2556937 0.7069542 0.8342633 -1.2494233 -2.3225791 -0.5666234 -1.1869742 1.0614641 3.0068996 0.8868968 2.9108448 -0.62021255 2.099286 0.2519634 3.3580909 -2.211043 1.2760537 -0.3562421 -0.48766738 -2.465823 0.8703392 0.35081118 1.102849 -1.4352002 2.075771 2.0930955 1.239538 -0.12235001 1.7557803 2.2250063 1.0540276 0.23947218 1.3529999 0.28848112 -1.0828712 0.0865823 -2.2854347 1.4048976 2.4989767 -2.5091705 1.4969184 2.332236 0.4912545 0.46187675 0.7917783 1.9313922 2.352128 -1.7684866 -0.31317237 -1.244195 -1.3428984 -1.8398985 0.28568852 0.03202951 1.8042026 -2.1510985 -2.2275434 -0.304429 1.6119425 1.2900791 -2.8044245 -1.6149721 2.0220237 1.7244756 0.63754714 -0.4379611 -1.056939 -0.21252884 2.2283447 -0.27326626 1.5774312 0.6357341 -1.0339651 -2.1466103 -0.5404369 1.3362551 -0.4730872 -2.2740834 -2.3301451 -0.17971122 -1.0245662 -2.5298219 1.1494775 -0.679436 0.48821074 -0.30119458 -1.9294665 -1.217834 -0.2757076 0.07422204 -0.65953916 0.012671009 1.7832315 0.88788575 1.6269608 -0.10810445 0.6476767 -2.0670283 -1.2604746 0.12031886 -0.53549147 2.9318082 3.272987 -1.7355313 -0.081347436 1.4187362 1.4888574 -2.8327308 1.2312342 3.3198786 0.27612603 -0.496391 0.050896198 5.372225 -0.066587985 -0.7626723 0.16557488 -0.27056843 1.9622599 4.2684717 -3.846568 -1.8085885 1.6120234 -0.28785163 1.0000676 0.29302323 -0.9651007 -2.9792576 0.6947309 1.1165645 1.1972916 3.950487 1.4271901 2.0759606 -0.48940164 -2.8990865 0.47801098 -0.13593574 -1.4902639 -0.40862066 -2.4235623 4.9045014 1.3571091 -1.6683788 -0.035619408 -0.23920844 1.7903558 1.7204483 0.047590956 -0.5839807 -0.10619468 4.6791205 3.1542745 -1.9355716 -2.4723558 1.0846523 -2.1111963 -4.034617 1.386644 1.5861515 1.2599068 -1.4517237 -0.19758466 1.5883472 0.66736704 2.7112348 2.1787798 2.3099504 -1.578434 -0.47175276 0.6673664 2.1493587 0.8097693 -0.02235607 -1.273638 -2.706416 0.6857954 0.5868393 1.8450756 -0.6524236 -0.5853845 1.5556638 0.1234631 2.05623 1.6321468 1.5695226 0.12999925 -0.020464152 0.05971943 2.6497443 0.14082436 -2.6484683 -0.8977894 2.9924479 -0.29971588 -0.7072431 1.5731142 -1.9793963 2.3176522 -3.350024 -0.19049028 -1.7359276 2.5861325 -1.8559657 1.2938554 0.6623289 1.8468566 -2.043244 -0.13175401 0.25307 -0.39260048 0.7899664 -0.23608285 -1.9486058 -1.0424758 -0.29787254 0.43912244 -0.62915957 0.46463373 1.1250751 -2.2628522 -0.72266436 -0.6134937 -1.9245292 -0.1710397 3.1129525 1.282503 -1.4678639 1.8518053 -1.0706476 -0.3385381 1.7099272 -1.1211392 0.30209935 0.6050396 0.2066322 -2.4113548 -0.12808846 -0.4850298 -0.8953718 0.19484845 2.491257 -0.57626843 1.5443689 -2.2409604 0.2485626 0.5212561 0.50189555 2.0475295 2.614327 1.165801 -1.2445554 -1.6046697 -1.0210038 -0.507046 -2.014191 -0.01711741 1.2172686 0.34017587 2.4217474 -1.1372262 0.35884884 0.22383325 1.5903466 0.500551 3.6421125 -2.520188 2.6042125 -2.5621972 -1.2758791 -2.3508184 -0.82145727 -0.88028914 3.0236447 1.2998202	Hydroxymalonic acid is a dicarboxylic acid that is malonic acid substituted by a hydroxy group at position 2. It has a role as a plant metabolite. It derives from a malonic acid. It is a conjugate acid of a hydroxymalonate(1-) and a hydroxymalonate.
86289248	4.846946 4.956609 2.5241191 -6.1729665 2.7220886 -5.151476 -1.773462 6.8801985 -4.0545993 4.5593753 7.699476 -8.188316 0.016205989 -2.6091137 -1.9955299 -4.790381 -1.3881047 4.6697173 -9.298822 0.64712536 -7.389603 -5.8992267 -2.4602237 -11.75249 -4.566165 7.219507 0.15426594 9.250314 -7.2849593 -5.322879 -1.3637944 -3.9228127 -0.33302087 5.424161 6.4812064 6.5114 -3.4779382 14.567845 -3.9580362 6.62172 -4.950812 -6.6197753 -0.5951121 -3.2245495 -9.152751 1.2709202 0.48167086 0.12782016 -1.7027209 4.033292 8.636406 1.7511122 6.012767 5.1186566 5.823905 -6.968852 1.035241 -2.8690147 -2.1045687 -3.5061376 -0.999518 -9.652412 1.4682 11.155103 6.282268 1.1471831 -0.38574168 -1.9704813 4.3801956 -1.3707465 0.12265206 -0.22859475 -5.066533 5.646975 -1.5976921 1.0510201 -3.5229995 5.670529 1.3127235 1.3827047 -5.711395 -4.177705 -0.48531193 3.3221638 0.43686706 -0.89847445 5.1474757 4.81992 13.101945 -4.4038143 0.54241097 5.838426 5.4443226 -1.1612654 -1.5402306 0.800094 4.9343424 -1.8016437 6.485703 6.8891015 6.411332 4.850811 -5.37149 -2.511876 -9.975675 2.838401 1.7692007 -1.6931492 4.637665 10.943613 -6.589731 3.4835706 -7.8707485 -0.18305922 4.2790766 0.24400604 -1.2417454 0.95500654 5.0499597 8.411587 12.399109 2.226139 -11.217963 -0.621238 3.6651065 -14.899308 9.343046 10.303633 2.3611212 7.431032 11.535135 -6.1913385 -5.193189 6.804077 7.889861 -0.5288991 7.0663943 2.799399 13.432803 0.9343255 -5.3195424 1.6011212 -1.4830168 4.5897326 11.094508 -15.120378 -3.9854603 12.959079 -7.216855 2.462618 4.538937 1.9405727 -5.944809 -0.54547 -4.381938 5.047588 6.8820176 11.377905 13.490188 -0.40091103 -9.496277 2.8518274 -7.9075637 -6.999076 6.967523 -1.1850482 6.559129 7.6486154 -7.4536757 6.874761 5.9951396 9.338812 0.7508684 -0.77927166 -2.7276032 -2.40763 14.221342 5.2873874 -7.2278457 -11.59187 0.7554661 2.6682904 -5.1874213 -0.6567508 5.95411 3.8974483 -0.7065143 0.8986886 4.0672216 7.2515736 2.667347 12.629963 -1.7162113 -0.52928257 -2.7818415 0.43253633 1.3859638 5.408977 1.0376827 0.55664724 -10.54823 -2.480047 4.3850064 5.1943507 3.4567003 -4.5532355 -0.01265651 2.2780042 1.2085041 4.1237855 -4.785716 -2.5343993 3.9826112 -8.342682 -0.6247342 -1.401451 -6.2274714 -0.34300405 9.524558 -1.6627952 -3.9035537 5.0701456 -5.6104665 4.2759724 -15.76999 0.23135075 -3.1640573 -0.6409939 -6.066129 4.55492 -0.12434065 3.3691397 -5.199436 -4.1841636 0.32922715 0.34265953 11.319447 -1.4048097 -3.6931365 0.84796 1.3016678 -1.6434636 2.7784119 -2.832682 5.1882467 2.1140738 2.809354 -0.66718906 -1.5074933 5.712938 5.0601115 -1.2492557 -0.038987838 -0.4064005 0.016772717 -2.0257528 3.4823227 -7.988387 -5.0592337 -4.0752125 2.214717 -4.887891 0.67039347 -4.648405 7.5694532 -1.2281917 -0.50847685 -6.448375 5.2618837 -4.249448 -3.997561 -1.5182911 4.537244 -0.30469045 4.4940896 10.641958 -3.6801496 -8.31402 5.6989074 -1.3976479 -2.3213186 -3.9076667 -5.78052 -3.283779 7.8236604 1.3868028 3.3544931 -1.9912525 5.2144074 3.9989378 8.248099 2.8679104 5.66523 -0.9772786 4.9667597 -6.3561563 2.5497973 2.2503567 4.515986 7.0356627	1-pentadecylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-pentadecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-pentadecylglycerone 3-phosphate.
477436	-2.2433631 1.956548 -3.0543518 -2.5878735 -0.5662163 -4.727687 -4.576843 2.469904 -1.6193167 2.1334615 5.291758 -6.610285 3.284054 10.787651 6.2988935 -2.209387 4.757752 -0.37008005 -9.511892 1.7774507 -2.712059 -3.8271132 0.59292114 -6.0391126 0.44368213 -2.1362584 0.7289443 9.098235 -3.5371742 -2.4408448 -2.049523 -0.81953883 4.1916866 2.6795454 1.4900588 4.358835 1.0360398 3.1506116 0.2643003 -1.6709169 2.1011753 1.453845 0.58571255 -7.1743026 0.18758324 -1.1519402 6.971971 -2.2011697 2.4263403 5.562272 4.647559 -2.4703956 3.7754562 5.364237 -0.43815145 -1.1536098 -4.979421 -5.297505 -3.652619 -2.198338 -1.6192873 0.20240037 -1.0891765 2.3571553 -3.3769937 1.3331898 -0.9294276 0.7639859 0.060199723 2.126212 3.2443085 1.6754973 -2.9212017 -1.1314158 -2.2268043 -1.5713605 -5.30667 6.2877936 7.669721 5.358535 1.4733725 -2.0265145 -0.24822402 0.39543888 -0.76386416 0.35881424 0.7040869 -2.9394786 5.583572 -2.0336192 -2.3897011 -2.9183428 1.3999145 0.43965206 2.0275176 1.7780193 1.7708914 0.8464457 -5.2966323 -0.29646492 -1.4688677 -5.647991 -6.8818827 -2.0069425 3.5355928 0.949333 1.4066153 -4.611183 2.284277 0.09955872 -2.212633 -2.5094771 -4.849655 -1.6754392 5.501322 -5.2343903 3.4594126 0.24070752 2.275825 8.660637 3.647902 -0.2291007 -2.5023718 -0.63101524 6.745363 -7.5126834 4.9244986 4.5546746 -0.8024895 3.5771348 5.3045964 -0.10794857 -9.414026 1.1024706 8.782184 3.6434777 -2.9269419 -3.1924891 6.0764914 9.445965 -5.897967 -1.9909503 -2.1262007 4.980534 8.150953 -9.262598 -0.95363855 -0.566431 -8.31172 2.7642705 4.208007 -1.8159252 -15.802757 3.106933 0.14377029 -0.36140177 4.931985 2.5932314 2.5446153 -8.409902 -3.0787635 1.1414131 -2.184248 -6.1944046 5.3751016 -3.239302 4.9215746 4.9741745 -2.5424452 -2.3080373 -1.2584136 2.4237018 4.6049166 -0.803371 1.1125318 -2.8582885 4.2526336 2.7502933 -2.523116 0.40449393 6.2138257 -1.0949876 -5.2659445 -2.5792463 5.5232854 -2.6093805 -7.473494 3.2616272 -0.8997111 0.5079886 6.5549946 0.9479363 0.33226168 -1.2139056 -4.2687263 -0.20820552 4.467551 -2.4775007 -1.623973 -0.93042356 2.5242786 -7.2153177 3.014373 1.6006775 -1.967 1.2763283 0.5201632 -3.36028 5.6215644 1.8529749 -3.010594 7.736245 0.41097942 -1.50534 5.5965767 0.84929955 -0.028632239 3.4071863 -0.6446132 -2.825613 1.0997401 -4.8941507 -6.3243103 -1.9073642 -7.531601 0.85234225 4.560795 -2.858132 2.1886885 -3.8318064 2.6402404 6.806965 1.8811209 -3.7333689 -1.7349195 0.28232706 -0.667696 -0.46256575 0.70694387 -2.1293197 2.4178998 -3.5166264 -2.4242048 -1.2544014 -0.84275115 -1.1777583 3.01658 1.1947298 -2.8422182 3.7028532 1.6395167 4.337661 2.9321098 0.0067978054 -3.611102 -1.3714011 2.5186856 -4.972667 1.2246671 -5.8878326 0.038194165 -4.907877 -7.3507786 3.706878 -8.229192 3.1954591 -0.22155678 1.5600826 0.92214084 3.0061553 1.5908045 -2.54096 0.33664674 9.391576 7.004273 -3.3643663 4.060813 5.787509 2.3261228 -1.9120973 -8.882136 -3.5007634 -5.8904643 4.722806 4.2016754 -5.235453 2.4048157 0.405069 7.515561 1.1603457 2.4241366 2.5173736 7.096088 -2.233715 0.94763637 -3.6734993 1.234365 1.0646908 1.6639997 2.8804111	Siamenol is a carbazole alkaloid that is 9H-carbazole substituted by a hydroxy group at position 2, a methyl group at position 6 and a prenyl group at position 3. Isolated from Murraya siamensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a carbazole alkaloid and a member of phenols. It derives from a hydride of a 9H-carbazole.
5462351	4.1575875 4.3033056 -1.949675 -1.4858346 -2.6914728 -3.041544 -7.069818 -0.59934473 -1.1642618 3.5637913 6.1167235 -6.243609 -0.6284734 10.742427 1.8637792 1.1537843 7.665096 0.8617103 -4.0832434 5.545786 -3.8559766 0.308204 -5.5978303 -2.652861 -3.2682917 0.49416417 -0.868522 10.909462 -2.3067436 -2.4163828 2.5622387 0.44028434 1.2497061 4.3686075 4.7571735 -1.2264019 1.1823541 2.6942372 -2.1843402 -1.3342146 -4.0162406 2.1400418 6.266911 -2.7628443 1.9783245 -3.3095067 5.219389 -5.9444795 -0.9607891 1.4052397 4.690459 -3.817326 1.8449104 -0.44859666 -1.6437743 4.2304745 -1.8716794 1.9107876 -4.2570434 -0.75551814 2.7866075 -3.248522 -4.464748 7.4710336 -0.22305137 -2.0709624 -1.663359 1.9063007 0.41239068 0.48944926 -1.6243086 1.2629875 -0.87232125 -1.0033075 2.6970208 -3.2872288 -2.4622533 9.489155 6.298582 6.7277856 -1.7279803 -3.1465316 -1.6248889 5.4872665 1.5265973 -5.6389256 1.5300813 -4.3897905 11.758689 -5.0335917 0.7031662 -3.626411 -3.0110307 1.4013964 -1.5717131 5.827935 -3.151688 -0.1700209 -3.8422318 0.2207556 -0.26019037 -8.358452 -7.146623 0.41907743 3.79128 3.7679243 -2.4878197 -7.5800877 -3.561465 5.0361013 -2.6117957 -0.2711517 2.2291622 -0.740532 9.402658 -4.8659363 1.3994161 0.4174765 3.6947777 4.5957527 0.5796505 1.2907715 -3.0816429 0.28109863 7.4100122 -7.757119 7.433832 3.6268132 -1.7315892 4.9959974 2.442253 1.7813382 -10.080388 3.1307006 8.355797 2.9840791 2.9228635 1.3606842 2.5897954 5.7134557 -3.8630068 -0.06368318 1.2711323 2.681967 2.4037597 -2.8982756 -5.0372725 4.2267814 -2.303054 3.4933364 1.2893045 -1.6929451 -6.7792187 1.3265402 0.085621215 -0.46405792 3.1766121 1.4478467 3.1420255 -3.7599444 -4.3863454 -0.32856554 -7.65652 -2.6093168 -2.9641201 -5.1078568 8.411625 4.2635508 -2.8510325 -3.2338731 -1.6535438 1.0131156 3.6345205 -0.4710683 -0.19340454 -1.2296566 -1.429419 4.8741236 -4.6940866 2.5447056 2.6034596 2.034061 -5.6332655 -1.2563001 5.4084888 -2.408601 -2.2523904 1.8498169 -1.3239989 2.993742 6.0054817 0.9579805 3.432638 -2.7576911 -2.6632369 0.9565243 3.5146048 -2.3568776 1.5782876 3.1884856 6.5045867 -2.9283028 3.3761322 2.942615 4.6724086 4.7184744 1.8865249 -0.61252064 1.3102887 5.7768035 -0.57281804 0.6471406 -1.5671867 -0.9670799 3.7145615 1.871904 0.9351058 -2.2500196 -2.2972093 0.8239377 6.5786915 -8.626403 -3.6136365 -3.5117884 -2.3295305 -5.014162 0.46176142 -3.4084802 0.57220566 1.1271894 0.5694756 2.6823967 4.019278 -0.8414584 0.622571 3.5872135 -0.7755275 1.8107322 -0.63631743 -3.3728702 -2.4392924 -6.6255794 -6.0121527 1.0813159 -4.701558 -1.6152748 2.3801749 3.5379639 -3.470721 -2.1287055 2.3899183 4.465039 4.6134644 0.89485294 -2.3884206 3.1990378 3.3106458 -5.262982 1.6975003 -3.4589872 -4.5800643 0.7128624 -4.7049346 1.4251678 -7.2960844 -2.968624 -1.911504 -1.5292728 3.8826864 3.7354941 1.1845726 -3.0481994 -1.9723328 8.481403 8.8974085 -5.685833 -0.62133425 0.8092609 -4.502575 -4.901132 -10.119744 -6.1130657 -6.8859067 3.6936371 1.8045897 -6.582553 -2.3814883 -1.5897405 5.297417 1.1669154 1.1336865 -1.0993202 9.815864 -1.2906433 -0.6540228 -7.3700614 -0.10734467 -2.2474132 1.3578746 5.3805914	Dextromethorphan hydrobromide is the hydrobromide and monohydrate of the antitussive drug dextromethorphan. It is a hydrate and a hydrobromide. It contains a dextromethorphan.
42627301	7.006565 21.300028 4.539079 -9.650648 7.5893993 -26.823473 -3.405778 17.260523 3.172432 13.878897 16.573374 -18.89491 -0.6767371 7.22737 4.5811825 -9.32538 5.987448 0.8265324 -35.922424 14.166743 -22.701353 -18.93388 -18.713709 -21.759575 -17.249056 9.824939 4.2700515 20.97301 -9.680068 -15.929028 1.005153 -1.7830064 2.6196666 18.676254 22.171036 10.081033 0.8572679 23.829935 -1.3137124 6.3893185 -13.073103 -3.1503887 -5.335433 -8.648266 -23.108454 -0.6484895 5.9075217 2.1608646 -1.7576234 13.525118 22.719929 0.7557441 13.395594 13.252345 19.749733 -8.356262 3.8748016 -1.4531022 -7.4466257 -14.209701 2.5778744 -17.381647 12.549004 22.8694 -2.2667587 -0.13904522 5.311836 1.599252 6.028255 3.6558826 -0.5942477 6.4446487 -23.066334 11.563572 -1.5909996 2.7555373 -17.963217 11.876343 5.6046762 7.186592 -11.40826 -8.854663 -0.84747034 12.885925 2.83312 -3.7637787 14.140249 7.3569846 22.01739 -12.739695 -3.0025475 1.0767226 8.800887 3.1200979 -5.5309525 -0.01835145 14.40621 -2.1059425 8.050848 6.663376 11.995593 11.185994 -13.589509 -1.5722594 -4.3881927 -0.18812016 1.496692 1.2159326 7.450837 25.974136 -19.680256 -2.1739287 -15.001134 -3.1723151 14.256347 -4.185459 -3.0042777 4.3288956 16.070387 17.716509 21.485037 1.5269622 -28.640099 -0.5216204 12.095688 -26.734476 31.682678 19.286722 -3.129575 21.699406 18.778746 -1.9876381 -19.952541 21.3262 29.083555 -0.9695327 9.799927 2.4099212 32.699295 15.13983 -5.3286457 -4.715438 4.1861005 18.176003 31.394985 -28.914385 -9.468207 29.920938 -26.560617 4.8550787 16.803955 -0.2370351 -26.48339 6.0920324 -9.704148 6.4962664 22.194048 24.833519 29.17486 -11.886874 -17.344452 1.7396215 -24.785833 -13.439439 10.516403 -10.453436 32.90873 15.767084 -17.647636 0.40752643 7.8149633 16.014942 11.04937 -5.279351 -0.5226871 -7.5729084 30.110504 12.6531925 -8.856693 -11.215719 2.2736895 -1.721762 -8.430079 -0.5160936 18.876099 4.2338624 -2.541043 -3.8424265 5.487853 3.201339 16.214193 17.255014 1.6895013 -5.8076305 -4.913202 7.6296945 3.177856 -0.4012321 -0.27610675 -1.2473296 -10.826833 -10.468375 13.921067 17.851034 2.7541552 -0.5966308 3.536514 -3.0371284 11.978436 13.959926 2.6920805 3.196862 2.065592 -0.14461805 0.8771349 12.3946 -9.269305 8.122373 16.077682 -3.0852568 -5.8358297 -6.7753625 -10.210402 10.2433405 -25.038994 -9.318747 -8.697538 2.303781 -1.9559538 2.2751462 -0.13484015 13.539439 -10.102382 -7.019484 0.32889736 2.4487548 22.022202 -3.4584177 -4.915068 -4.3990474 4.799497 -0.68890035 0.8313371 -5.8703094 13.0352335 -0.6549309 2.3047276 -10.6391325 -6.106719 1.2548547 16.443369 7.1506042 4.455049 1.8638772 -2.335358 6.91742 6.0872283 -23.492971 -7.99532 -3.1413112 -2.7001607 -10.8757105 -5.128389 -4.063278 9.292447 -3.35833 9.011842 -0.36547613 12.15273 -7.705619 -1.8593938 2.5567372 12.711882 -1.4957911 22.483215 9.444542 -4.810189 -14.635533 3.3548472 -0.44696027 -0.9412403 -7.2511435 -9.084696 0.26728773 16.343922 -8.324398 0.35235888 -6.4897976 11.721331 -2.8738315 18.2437 -2.8314981 17.615646 -6.9781013 2.5727034 -21.847424 -0.19839507 7.5213046 8.299303 9.481198	(2R)-2-methyltetradecanoyl-CoA is a (2R)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-2-methyltetradecanoic acid. It is a (2R)-2-methylacyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2R)-2-methyltetradecanoyl-CoA(4-).
135398650	-3.0214114 9.24688 -5.276117 -3.3164504 0.35779676 -9.079204 -4.1399574 6.5958166 -3.1612566 1.8925601 4.1180673 -9.408978 0.62530637 4.7641788 -0.087698765 -2.8280575 2.6395295 2.0253944 -12.560116 5.776782 -8.727294 -6.0315847 -4.526701 -9.8212185 -3.2773504 1.7980909 2.0109298 5.341163 -2.9496417 -7.563698 -0.5596797 -3.4712658 5.9111576 10.599588 4.305943 8.608188 -0.08101876 4.372162 0.6519118 2.5567725 -0.6347678 2.0716894 -3.1697235 -3.8522537 -7.435021 -1.2240505 4.527606 2.3799453 -1.7495992 6.599822 7.024713 0.25505662 3.0719028 7.511485 2.0228841 -3.8959916 1.5487846 -3.6840146 -4.914186 -1.2221725 0.20931877 -0.2726393 4.10037 4.068004 -6.1292186 2.7235484 3.4005163 6.5087576 -0.63920337 0.5224111 2.7328086 4.922478 -8.648845 -2.224019 -3.2394245 -1.8772658 -6.818583 5.4737444 8.044584 8.605462 -3.3223407 -9.346805 0.6595676 7.462231 0.89138407 -3.4692214 1.6525898 3.1596508 7.683886 -3.5976374 -2.2022252 -2.4880545 0.11099954 4.735981 -2.403926 4.1406097 0.94204473 -5.0203013 -6.3873386 1.0461543 -1.0006588 -2.4851089 -10.501319 -4.6514344 6.6569586 -1.9587479 0.55479705 -1.4718559 -1.1425432 7.501127 -6.189875 -5.7203526 -7.1406603 -2.026858 8.624331 -5.7567244 5.493737 3.8042371 3.3782933 10.28908 3.9864616 -1.9253817 -11.536496 -4.744175 10.198749 -6.3373933 14.21155 7.9058404 -1.5219862 7.188311 10.31382 0.12689087 -12.186503 6.926451 13.0475235 0.7749918 -0.7610639 -3.614831 12.388436 8.206059 -0.46833897 -6.392267 2.484335 11.00745 11.213966 -6.2673316 -4.5244904 8.440366 -9.563582 1.490147 7.1280456 -1.1213498 -17.248209 1.3062564 -1.5325656 -3.294115 13.764485 2.064487 5.2258744 -9.500292 -7.205345 -1.0593238 -10.531199 -5.019078 5.9146633 -9.588368 14.046493 7.6532087 -5.931773 -3.6162632 -3.425264 -2.3397126 8.290239 -3.7139318 3.5817056 -3.7163455 9.179049 6.7134757 -5.0235724 -1.3438939 6.783608 -4.527805 -4.8130937 1.0076548 9.843319 -1.280816 -4.666409 3.2541857 4.3386636 0.8416536 13.330407 3.8192968 -0.22417918 -4.653652 -8.514041 1.6617968 4.71994 1.2645539 0.5822242 -3.1266758 -2.3666372 -10.351761 4.456727 8.133652 0.41898307 2.1837366 4.6611376 -2.3325605 7.162907 4.1751833 1.2978288 9.687159 4.8093038 1.33281 11.299733 3.323474 -3.1556265 1.2405224 -0.5772656 -2.0411634 2.803962 -10.084669 -10.423272 -0.095198244 -13.327239 -1.5676055 3.293723 -3.5542817 -2.1574037 -1.5857059 -3.281498 6.218328 -4.263336 -3.0010564 -0.46024346 2.2910185 4.387446 1.1037537 3.4795463 -0.008767068 4.8841066 -7.366753 -5.5529623 -0.7343433 -0.21540067 -6.588727 5.0191402 -0.23002909 -3.4428475 4.5358233 11.579077 4.827982 2.480517 5.715217 -6.388505 1.8589177 8.724353 -9.232994 0.7865062 -5.842627 -1.4359008 -7.4558697 -7.4878774 3.7053475 -7.7427006 0.81737924 2.0033207 2.01986 6.1749067 0.8240361 0.017482728 2.2910874 3.113623 7.1555014 10.502933 -4.1912994 3.021833 1.8247092 -0.9598229 -2.0722322 -9.709089 -5.648813 -0.6265764 5.3794703 7.7406244 -5.405903 -0.20677201 0.07152337 7.1209974 -3.9285183 6.0042257 -4.355927 10.656303 -4.8643947 -0.78789747 -7.9049635 3.0586028 -1.59379 3.0291486 4.8623	(6S)-5,6,7,8-tetrahydrofolic acid is a derivative of folic acid in which the pteridine ring is fully reduced; it is the parent compound of a variety of coenzymes that serve as carriers of one-carbon groups in metabolic reactions. It has a role as a cofactor. It is a conjugate acid of a (6S)-5,6,7,8-tetrahydrofolate(2-).
15608168	-3.7911117 3.0054655 -2.6444006 -2.3616993 -1.397096 -8.425745 -3.526723 2.4185772 0.61100924 1.1246169 6.241141 -8.124367 0.6206783 8.266935 7.1660156 0.74389815 5.9469743 0.97248614 -10.519861 6.0205317 -2.985213 -6.787924 2.0511339 -7.2026324 1.6616095 -0.34599698 -0.7253264 8.283135 -3.3626761 -4.338298 -0.19653475 -1.6901237 4.6975 6.225177 0.5541848 6.244619 0.41524056 2.4251978 1.8488547 0.33858183 -2.245766 3.3483117 -1.6646888 -8.255244 2.6186535 -2.6805203 7.173156 -4.1060143 1.2764969 7.134136 6.457733 -1.4480014 3.0583653 5.344034 0.21739635 2.1066856 -7.090753 -3.5484245 -2.1912374 -2.0297184 -2.410538 -4.503987 -1.7545463 2.73332 -2.5800612 -1.2590386 2.4181292 1.9285582 -1.5330422 5.7344384 5.1743984 -0.47852245 -1.9092444 0.0034753084 -3.7649117 -4.945595 -8.250235 8.037278 8.478405 8.357738 0.5570915 -5.8056636 -1.0214815 0.79210025 1.5577525 -1.8461508 -3.0502648 -2.3291743 8.768787 -1.9504459 -2.1591048 -4.789635 -0.5673905 1.6454217 3.1167197 1.4749746 2.9874582 -1.4446094 -5.3563085 -0.755774 0.01262971 -7.630078 -7.8671427 -2.5612857 3.976742 0.71538675 -2.2688088 -4.4612737 0.9020837 -0.2793458 -2.4078128 -1.8786328 -3.0383058 -0.8441358 6.130743 -3.3587413 2.013277 0.18845975 1.9876916 7.0487185 4.2176676 -0.64171654 -4.23529 -2.3931859 7.675294 -4.6459303 6.948311 5.3060994 -5.0348206 1.8780078 2.7421389 2.7243052 -10.123251 0.84343946 9.497181 5.731726 -2.6206906 -3.6083148 6.7418256 8.238716 -5.0470877 -2.3150754 -3.1981552 3.3389614 8.780771 -9.343301 -3.6216617 0.51353097 -6.000223 2.915962 7.7146406 -3.622343 -13.610861 3.2688217 -0.5669716 3.2906659 8.373329 1.2098795 0.9900173 -6.784455 -4.422686 -0.38137972 -1.4645141 -2.0223377 7.5757713 -5.889271 11.107135 4.550809 -4.415233 -4.409653 0.7726264 0.5957544 6.358639 -1.7450901 1.6566782 -0.72921157 5.4545665 4.3652306 -3.639131 2.17599 5.0146723 -3.0828624 -9.195456 -2.791441 4.2842464 -2.166656 -6.9404545 3.6771822 -0.058701076 2.494059 4.9145703 -1.0952301 2.338501 0.83901584 -7.430186 -1.3961332 5.209366 -2.8957953 -0.31870818 -2.472571 0.07384777 -6.2798862 2.3248825 4.7296934 -1.9263128 -0.15000242 1.5755544 -2.4802964 5.1575437 3.2275133 -1.9653106 7.2688556 0.28709263 -1.7545781 6.271542 -0.56261784 -2.3277395 3.329857 2.6507623 -3.1926131 2.436042 -4.27292 -7.2794313 0.7489064 -6.5559497 -0.8399719 4.976599 -0.4083109 1.1060866 -4.599326 3.9132202 9.584362 -0.0036588013 -3.2507432 -2.607554 1.1093729 -2.1514602 0.4560409 -0.2503218 -2.8659933 0.104883984 -4.826345 -4.9984765 1.2373227 0.8831023 -4.551288 4.3131685 0.4241899 -2.9138875 1.199239 3.457044 5.7986207 3.8317297 0.3255876 -3.6197588 -1.222101 2.8038151 -5.298295 2.4712374 -5.4834137 -0.8618721 -6.392347 -5.1903486 2.9794686 -6.9598527 -0.23046178 1.2020597 1.6016966 0.83564276 2.509127 2.3014166 -1.5166991 1.6387182 11.8947115 8.978949 -3.0315251 3.198944 4.5101676 0.96414226 -0.66774946 -9.015972 -4.5000305 -3.5240145 5.214606 6.502127 -6.235389 3.3592255 -0.3419298 5.4015155 0.23681614 2.5877516 -0.030871203 6.641806 -2.7692251 1.0856446 -5.963402 2.6916442 -2.6861362 4.631062 6.087712	5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylic acid is a dicarboxylic acid that is 5,5',6,6'-tetrahydroxy[biphenyl]-3,3'dicarboxylic acid in which one of the hydroxy groups that is meta to a carboxy group has been converted into the corresponding methyl ether. It is a member of hydroxybiphenyls, a carboxybiphenyl, a member of catechols, an aromatic ether and a dicarboxylic acid. It is a conjugate acid of a 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylate.
61503	-0.7731011 1.3666122 -0.4921247 -1.0485961 -1.8427963 -2.3368137 0.30751628 0.47663778 -0.3582865 -0.10243415 0.9066504 -2.1459136 -0.011977326 0.28345478 -0.30399498 -0.06864551 -0.32238242 -0.69500554 -3.0302591 1.561986 -1.8864292 -2.048431 -0.574531 -1.9117508 -1.3357787 -0.10906112 0.39788824 1.1973075 -0.84925103 -1.6202056 0.1956612 -1.0386896 -0.012602642 2.2601247 1.4324719 2.0470924 -0.5894938 1.0988557 -0.2753044 1.8786144 -1.0264946 0.80177057 -0.5684629 -0.57738894 -1.6888955 0.13997084 0.4955647 0.84730685 -0.378283 1.8588963 1.6394033 0.6145265 0.035460636 1.0896033 1.3007329 0.5096293 0.77598965 0.9171917 0.13195744 -0.9618638 -0.1817522 -2.0109904 1.300779 2.4640915 -1.5479356 0.7422484 1.7499801 0.7010211 -0.19042237 0.34249896 0.6004037 1.9934452 -1.7817854 -0.47802153 -0.8660534 -0.8427925 -1.528535 0.6335921 0.25118697 1.654919 -1.3144847 -0.76273036 -0.25466472 1.3374479 0.9065752 -2.0988343 -0.54263926 0.86030495 1.9528427 -0.035713896 -0.7438101 -0.8122995 -0.24585053 1.3167777 -0.11919959 1.5620944 0.2986949 0.07005325 -1.3906059 -0.19015831 0.8614266 -0.54718816 -1.2485563 -1.217258 0.101329766 -0.71741456 -1.8050835 0.841103 -0.76093966 0.45962882 -0.32324496 -1.7868967 -1.2718089 -0.28324795 0.03255488 -0.5506915 -0.111245975 1.4911232 0.62437 1.1817517 -0.065544754 0.74607795 -1.2764087 -0.31170052 0.17311046 -0.7930517 2.3042998 2.2793643 -1.0664437 0.008662477 1.564445 0.66243076 -2.3132522 0.732516 1.7741203 -0.105735585 -0.582622 0.34116697 3.5308814 0.14297774 -0.9014832 0.089058004 -0.83812416 1.1086967 2.5300305 -2.9935498 -1.2254206 0.96887004 -0.40894133 0.5361677 -0.20511498 -0.7701936 -2.6074302 1.0381863 0.864398 0.09880572 1.8987993 1.0524539 1.4489913 -0.8044273 -1.7153076 0.26262316 -0.03552328 -1.3414733 -0.32244703 -1.02622 3.1700897 1.0345471 -1.0271816 -0.035251774 -0.3654909 1.8702246 0.8389376 0.20644212 -0.7971374 -0.42325476 2.7460132 2.4860969 -1.5967109 -2.129269 0.51388717 -1.0427533 -2.3307192 1.0984306 1.0598594 0.66889477 -0.96760917 0.35773602 0.9355516 0.9884272 1.585136 1.7296828 1.1555936 -1.387553 0.29108584 0.107284516 1.3227124 0.74717426 0.19589317 -0.43802932 -1.1469471 0.7398739 0.5392126 1.4408077 -0.4876809 -0.23715466 0.9689594 -0.008443087 1.2679968 0.7936275 1.250684 -0.45363298 -0.27972665 0.18406072 1.027634 0.640227 -1.4320872 -0.26705474 1.5827464 -0.19637322 -0.56397706 0.6047281 -0.9797367 1.2647312 -2.5179021 -0.027715713 -1.0809307 1.6855206 -1.3960606 1.254762 0.72017753 1.5541894 -1.2921302 -0.48519105 0.880824 -0.4645236 0.5136413 -0.14583656 -1.2091811 -0.8395356 -0.5966917 0.7298491 0.350676 0.1915595 1.0543178 -0.949581 -0.7581788 -0.4458084 -1.311652 -0.24645579 2.019535 0.6448176 -0.7638458 1.1716176 -0.60286003 -0.33916867 1.1140118 -0.6008824 0.15359904 0.81687176 0.14687696 -1.1201653 -0.65303713 -0.046862405 -0.48609853 0.5745183 1.7313323 -0.29575408 1.3367699 -1.270588 0.52854437 -0.43442115 -0.17616823 1.1030903 2.005699 0.5470288 -0.23294224 -0.65897536 -0.35961643 -0.5827592 -1.6456314 0.24373743 0.42992127 0.90423274 1.9492431 -0.54374176 -0.24761182 0.35609132 1.2576602 0.3828195 2.4168038 -1.1541892 2.0621717 -2.3505332 -1.1058929 -2.24683 -0.95972687 -0.49556258 1.3970706 0.87667966	(R)-lactic acid is an optically active form of lactic acid having (R)-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate acid of a (R)-lactate. It is an enantiomer of a (S)-lactic acid.
2333	-1.9958984 1.2444596 -2.7516034 -3.398061 -0.17334038 -6.180467 -4.8982277 6.0915914 -2.484648 1.9058468 4.3498173 -8.027666 0.33546743 9.579311 5.5796657 -1.760595 5.8975053 0.016921088 -11.783572 3.1750562 -5.8912215 -3.3087277 0.8988421 -7.1588974 1.9888282 -0.62608147 -2.3110797 8.43703 -2.0203 -3.3007889 -1.6347526 -2.7789474 4.5500345 3.511861 0.49113435 4.071656 1.4963675 3.6004033 1.6365497 -0.49545026 -1.461513 -1.4049515 -3.2118187 -8.161704 0.65108407 -1.2110523 7.831681 -3.63835 1.0777744 6.0910463 6.1193047 -1.1411585 4.304602 7.3506694 -1.6633319 -0.52877545 -6.121927 -6.2738843 -3.8492713 -1.1210765 -2.1511652 -1.2018802 -0.63613206 0.015542746 0.13733578 1.9071047 0.29965788 -0.8129344 -1.1933408 5.6863947 2.830733 -1.3323671 -2.611565 0.9195015 -3.295828 -3.262982 -4.5224094 6.397478 10.572348 6.4824266 1.7742767 -4.6607456 -0.31125328 0.59826064 -0.4374983 -1.9999585 1.1120635 -1.5118848 8.2602825 -1.7208451 -0.1777562 -5.1288023 -0.6447349 -1.37563 1.1472067 2.7781322 0.5771597 -0.91441953 -3.625419 0.84323525 -0.66859055 -5.180315 -7.2918844 -3.1264112 2.0922801 1.7866312 1.6604854 -3.1177337 2.2806206 0.28738537 -3.9485526 -1.9318227 -4.6889596 -0.7465794 6.624733 -2.6312103 2.7883368 0.3546169 4.036822 7.966724 4.2859955 -1.7746804 -6.384663 -2.809716 7.7685966 -7.181433 5.443765 4.8179793 -2.3415103 4.1853914 5.879858 -1.9818518 -10.782606 3.0141087 9.198257 5.7095337 -1.4452708 -6.478586 4.0765862 7.6239333 -5.1293287 -2.035769 -1.9255667 5.5364585 9.603756 -5.6731596 -1.0775869 3.0728467 -7.776501 0.9459623 7.1074343 -4.4816685 -16.14017 1.6727977 -2.0354416 -0.29564184 5.914594 0.5351415 -0.4942034 -5.718172 -1.0297241 -0.573612 -3.6331549 -3.7699642 7.5229044 -3.7912645 8.449139 4.7184734 -3.1533768 -3.3188314 0.7680633 2.0536067 7.8320417 -3.6415591 3.615922 -2.354979 4.4983897 0.50930595 -4.654075 1.1990715 6.840998 -1.0225971 -5.002237 -3.1799004 4.8104143 -1.914138 -8.078685 4.642479 -1.0135967 1.5038407 6.9126477 -1.7381729 -0.9490062 0.52414083 -8.140957 -2.2172153 3.4225163 -1.9062307 -1.6072675 -1.3970529 0.753831 -9.620901 3.8469036 3.0583417 -1.0915433 -1.0371943 -0.71470755 -2.5653796 4.3733745 3.455271 -5.602574 8.449329 1.9568608 1.2103726 6.497373 0.524913 -1.9539047 3.11161 -0.81850755 -2.42536 3.0681872 -7.5551796 -6.143754 -1.0980804 -7.2715354 0.20402184 7.414864 -5.07769 4.125192 -5.9077578 5.3550744 7.9094996 3.1964695 -1.1536125 -2.4311852 -0.5492621 -1.4103489 0.8598118 0.6887076 -0.3531416 2.7977915 -7.3588624 -3.9280756 1.3579043 0.8701867 -2.0598078 5.3873386 1.3286263 -4.510647 3.388731 2.3083363 6.4818707 6.858456 -0.10742764 -4.750401 -0.29293838 3.5735435 -6.7186623 3.2969484 -8.196969 0.29516143 -3.0194871 -4.4624496 2.0630624 -8.1057625 0.99971825 -2.5183995 1.2125403 2.2272172 4.6363406 5.056258 -4.7947493 2.4962368 12.918766 10.851106 -5.1641183 3.2344196 6.4192114 -0.86782676 -2.3438125 -9.607586 -7.5747657 -8.043839 4.4751472 4.2022963 -4.94204 4.30321 -2.3151076 5.119593 -0.54009134 1.9705641 1.8312552 7.570923 -5.3547416 3.4239538 -4.8201985 3.290621 1.07433 3.1140583 3.1735685	Benzbromarone is 1-Benzofuran substituted at C-2 and C-3 by an ethyl group and a 3,5-dibromo-4-hydroxybenzoyl group respectively. An inhibitor of CYP2C9, it is used as an anti-gout medication. It has a role as a uricosuric drug. It is a member of 1-benzofurans and an aromatic ketone. It derives from a 2,6-dibromophenol.
86289903	-2.6210473 5.714686 -3.8520606 -0.8781593 -3.3841324 -5.2850223 -2.0874336 4.361061 -7.1690955 5.379672 6.8452 -4.2176895 3.2177505 -0.007222887 6.502606 -5.386529 1.6970072 -1.7369478 -9.705191 7.0622272 -6.1644135 -1.5558214 -1.5869696 -6.7673626 -1.6553997 0.6978524 -2.873211 6.0398045 0.2479416 -12.575519 -3.8648555 -2.8005102 1.5565615 6.3575425 2.4167743 3.3104787 2.9627862 4.64756 3.767433 1.4512358 -5.222837 3.710647 3.821657 -4.1992507 -5.0892286 -1.0790486 8.247259 -5.774524 -5.021112 1.7225904 10.422225 -2.465094 4.6528635 3.1405864 0.8843404 0.515934 -2.921778 -7.412789 -5.1359086 0.48678803 -0.49514517 0.3001294 1.203021 5.8657613 -5.941062 6.971387 -1.2514799 -1.9126089 -0.7933378 1.3937039 -1.7215809 5.862005 -6.493328 1.4046106 -3.9211707 -0.5840266 -5.1852717 4.141642 4.050276 8.894687 0.87089276 -3.0095024 1.2281716 3.8465853 -0.67256176 -3.388721 2.7691813 -4.0665894 6.5762076 0.739713 -0.822225 -6.335232 -0.55035794 2.8029368 0.15097216 0.9601695 2.3662176 -4.704399 -5.873027 -1.7469522 -1.737745 -3.3473072 -2.9936173 -2.83399 2.0153775 0.7613149 2.0675175 -5.267106 -0.80761445 2.7633152 -2.3682587 -2.463176 -7.6187954 -3.62256 3.7051969 -0.389318 4.6879773 4.1746497 -1.2977045 6.2788644 -0.65007544 -1.9761269 -4.2508383 -0.9032686 6.2783494 -8.707249 5.999509 7.2095428 2.4255888 2.4846258 9.498322 -2.2150466 -11.344719 5.938699 5.0030103 2.3034923 -1.8055103 -7.478321 2.7638729 3.113314 -2.558595 3.8413801 -0.14293703 3.9107194 11.328437 -6.0891047 -2.3596973 3.6351726 -4.1051106 2.862245 9.781016 -7.747428 -10.441066 3.6490831 -1.5798066 -0.5367924 3.4042325 -1.4945037 1.4736676 -9.840478 -2.179295 -1.2607493 -4.933063 1.2042639 3.4270363 -6.6459465 14.724458 8.119815 -6.2509933 -0.3792657 -0.6217242 -2.564044 6.291527 4.283481 5.886938 -5.0383215 6.1325455 1.2302032 -7.918503 -3.0232272 8.531844 0.21796189 -6.4739842 -0.122051075 2.4452639 2.8164942 -11.904321 6.585005 -3.7724452 0.07739499 10.008219 0.22473769 0.58129126 -2.1995072 -2.698724 -3.565702 8.347927 1.2856022 0.95760727 0.915277 0.12230276 -9.917727 3.5702589 4.3257256 1.0341371 -1.313334 3.062409 -1.4882971 4.117774 5.940881 -0.990977 9.068433 5.867996 -0.2508 10.166888 2.0369916 -5.9561067 6.546574 1.6910945 1.4899144 4.6767454 -7.876981 -6.059108 -2.9757261 -9.315937 2.781295 4.953927 -1.5619875 0.7060933 -0.07847597 4.693557 11.466625 0.4162829 -0.45100218 -1.1525553 1.7934501 -6.0797896 0.90648174 -0.42338654 -1.1476791 1.305804 -5.227671 -4.7652273 1.8910086 -7.3678384 -4.6632032 5.5647464 -0.053128254 -9.815698 1.2187212 3.868315 5.008524 8.694367 1.4777446 -3.1715438 2.6966498 3.6598866 -3.4913285 0.3260807 -7.838871 -2.114884 -0.7589738 -6.813317 1.6661961 -4.7470455 -2.638349 -1.0539299 -0.026698664 3.5742686 4.86733 -1.8480644 -1.7221465 4.105927 10.119399 10.369965 -8.722943 1.3356004 7.4154963 0.16131943 -3.245269 -7.420165 -7.153964 -5.472656 7.0226545 3.9162705 -3.5185297 5.1246767 0.034329355 2.5662377 0.604437 5.6496167 0.1811368 4.794051 -4.4939733 4.2625356 -4.8814673 4.1296644 2.151416 4.182992 3.7705035	Elesclomol-Cu(II) is the copper coordination entity formed from elesclomol by coordination to copper via the thiocarbonyl and hydrazino groups. It has a role as an apoptosis inducer and an antineoplastic agent. It contains an elesclomol.
3677260	-0.29616475 5.0008245 -3.1078475 0.27823734 -1.4715325 -2.4749444 -3.4212005 0.7069177 -1.0728734 0.2193553 1.2819352 -2.4912412 1.1049215 4.548286 0.14912258 -0.460456 2.3624458 2.7121482 -3.1504235 1.397916 -1.9866917 -0.63889396 -0.003967732 -2.2546272 -0.27201214 -0.9579781 -1.0518811 3.180487 -1.4751133 -2.34659 -1.8352648 -0.6410001 2.1687927 2.2946374 0.507185 2.9589512 0.67812383 0.1837863 -1.2141665 0.42367628 0.22999153 0.90148944 1.5825119 -3.130569 -1.2602042 -2.1853385 3.0490506 -1.2986935 -0.36939505 -0.5289019 3.7039614 -0.15609886 1.3301828 2.4047985 -2.634888 -0.3163466 -1.2545573 -3.612816 -2.0380597 0.6294993 -0.40535036 1.2799032 -1.681955 0.58368725 -1.1164948 1.0991774 -0.1878774 2.9509244 -1.7719238 1.4076399 0.5375849 1.9073504 -0.14305824 -1.2298033 1.1504545 -2.6092954 -2.5016918 3.8667946 4.7967544 5.3288713 2.0566928 -3.236535 1.539439 2.1743057 -1.4192057 -0.9526905 1.3691323 -1.9301397 4.190453 -2.8548315 -0.9096365 -2.4628859 -0.5983659 0.7046683 -1.488293 2.4010189 -0.440731 -0.3569855 -3.1600347 -0.2488322 -2.6364202 -3.6003838 -3.7807593 -1.4763043 3.307539 0.310152 0.33420184 -3.1141045 0.2447621 1.4062049 -1.3529423 -3.1000109 -2.0489993 -1.2380675 4.0085044 -1.3151027 1.8787026 -1.1644864 1.379892 2.749886 0.9558348 -1.0899988 -4.777452 -1.8990414 5.4377933 -3.889361 3.8502245 1.9206502 1.3993807 2.5924711 3.0420084 -0.99015796 -4.097605 -0.005004972 5.6538606 2.137968 0.57701516 -1.5978667 -0.08169817 4.929801 -1.1120849 -0.9975982 -0.44189793 3.315448 4.366716 -1.3040559 -1.9625838 1.3156688 -2.2906718 0.027210996 4.4671555 -2.0628796 -8.366445 0.3339299 -0.7155722 -1.6692805 2.600637 -0.6645423 -0.42378733 -4.1589775 0.48602575 1.3278787 -4.506768 -1.0535624 2.237653 -1.4887363 4.9845347 1.7155876 -2.0820642 -3.4615757 -1.7627611 -0.48650008 3.6914482 -1.6716129 1.9274129 -2.3372993 1.533148 1.2461698 -1.5364481 2.6883876 3.2502632 -0.695631 -3.7608066 -2.0729253 1.9165918 -1.689033 -4.0722833 3.1870434 -0.17387319 -0.38693047 4.1475654 0.49443826 1.184066 -1.5746605 -3.971036 -0.3792518 3.4211116 -0.9742334 -1.0638261 -0.47885334 0.050863042 -6.119234 1.3563561 2.3882093 1.1069164 2.2951443 1.0916615 -2.999015 3.366862 1.2882391 0.96300995 4.9619436 2.0368567 0.6837512 3.813793 -0.31613213 -0.69803065 0.21776304 -1.384276 -1.276202 2.199955 -5.916296 -2.2442563 -2.2325706 -4.2333255 -1.595056 4.2590046 -2.8322973 0.5550382 -3.2048557 1.0668757 4.363945 3.0406492 -1.3399055 -0.88235176 -0.3591587 -0.79455864 0.1430654 1.9318061 -1.5738968 0.011507101 -5.1351733 -4.169356 0.6985284 -0.96028745 -3.1652913 2.8213608 1.1924578 -1.4499766 0.9435803 3.575283 3.7432353 0.5642761 -1.0553749 -2.3458717 0.3223344 3.2502635 -2.9305363 0.6459545 -3.4539735 -0.72844034 -2.1200812 -4.7030277 2.1419492 -4.768962 -1.1839464 -0.48538613 0.23961392 0.6858676 1.9113834 1.7392802 -0.5005288 0.18825647 5.6576962 3.884365 -1.9083209 2.3496802 2.6747284 -0.8698456 -2.3236175 -5.9802094 -4.7550507 -3.53448 3.6921995 2.4223537 -2.8186567 0.40305227 0.4422847 3.63661 -0.26827797 -0.034468874 0.62989014 4.951693 -1.2388678 1.4403725 -2.399691 2.362403 -1.2031177 0.47266042 2.8891764	1,2,3,4-tetrahydroquinoline-2,4-dione is a member of the class of quinolones that is 1,2,3,4-tetrahydroquinoline in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. It is a quinolone, a cyclic ketone, an aromatic ketone and a delta-lactam. It derives from a 1,2,3,4-tetrahydroquinoline.
101297699	8.822381 5.9856815 -1.1436563 -1.8550699 -3.4447186 1.0890801 -5.4693556 -1.3508462 -1.2511412 7.7276998 8.787067 -5.832522 -1.1426693 11.31738 0.97300476 0.73056364 13.809839 -1.520328 -5.363463 3.990696 -2.8507776 -6.331163 -7.6592007 1.5148602 -7.529943 1.5827072 -0.61227494 12.500186 0.15065333 -3.0607429 2.613239 3.0078466 -2.423603 4.833178 9.566601 -2.9645598 -0.66153675 3.5496416 -3.5825024 -1.3949393 -5.760211 1.8188621 13.237766 -2.561452 -1.7901694 -1.9996848 1.0701525 -2.1622334 -2.916244 2.1170032 5.07435 -5.0253115 2.0936131 0.6614495 0.356391 9.143344 -0.6048951 7.497029 -1.4931936 0.002757907 6.7692385 -5.42638 -3.5947797 12.539725 -2.2551882 -2.6296353 1.369121 3.0356936 2.9438126 -3.7251608 -5.074615 0.72446597 -4.624738 -2.6799607 5.2922096 -2.8589544 1.8489156 10.446794 4.186237 4.017729 -4.0426865 -1.1541829 -0.7045177 7.944886 2.4121394 -5.0676613 2.7283072 -6.4723296 10.913681 -3.9599748 4.292808 -0.26457804 -5.923641 2.7233782 -2.6395144 5.026834 -2.0645912 2.1548922 -4.810496 -1.6872674 2.3885896 -9.748602 -5.6952963 1.5862846 5.1090245 5.909411 -6.35404 -8.188623 -3.9090364 7.758526 -5.91334 4.3422155 4.537027 0.036325507 5.878515 -5.853492 -0.46918947 -4.279734 5.5420494 6.4827704 0.5856446 4.009233 -3.567265 -2.2044394 7.8799996 -8.224466 6.7335014 -0.12393716 -1.029882 5.900612 -0.40713966 0.5439776 -9.427491 1.0543878 6.768512 3.071247 4.0860534 3.3207567 6.6732364 5.900817 -4.401054 -0.9909524 2.2298386 4.95958 -1.1278431 -2.8699582 -6.287067 5.541415 -3.6929886 0.14335927 -6.3907843 0.28568324 -5.383678 2.7539845 5.185049 -2.8986864 2.9347744 4.408264 4.6298556 -3.874922 -2.803223 1.8045758 -5.5055504 -2.8341732 -11.2391205 0.5037644 6.4989314 1.4885237 -2.5523663 -4.5065327 -2.1459975 3.370328 -0.6278309 -0.9893378 -2.4939086 -2.7809155 -3.3593178 4.364508 -0.9499221 4.051099 -3.1149113 4.314332 -4.583232 0.8870075 6.019825 -0.9370737 -4.3457475 -0.26712978 1.8532481 1.3250104 7.070595 4.2673955 3.4624827 -7.176808 1.4608185 1.4431206 5.817926 -2.4026008 1.9904367 4.226693 4.240435 2.4325008 4.3355203 6.6106815 3.4536612 3.1217945 4.2802377 -0.83875704 1.9342974 5.5623055 1.2123715 -0.7152277 -5.4657907 -6.4676466 3.6685548 0.8616495 1.2089388 -5.5775256 0.34673575 3.7396472 6.0888805 -4.2047625 -3.410207 -2.1807525 0.17598334 -8.095961 -3.401723 -0.54476047 0.40887 6.147607 -2.6161237 -1.9890349 5.0616775 -2.929889 2.0678515 4.898826 2.8819258 -0.16098821 -0.87063754 -9.624464 -4.512806 -1.6466464 -5.1976633 1.3342748 -7.4106665 -2.3382542 -0.81011206 5.975582 -3.1320734 -4.3058987 1.6430848 2.2486007 -1.2233799 0.9829178 1.0607595 8.417728 5.4500346 -5.2581353 2.2510064 -1.9288926 -8.376469 2.5929208 -6.052924 -1.1535585 -6.4742904 -4.5810466 1.9926711 -1.850563 5.2001843 -0.83594275 -1.2562693 -0.4898745 -3.2259636 7.934827 4.772704 -2.7137306 -2.127415 1.857218 -3.1448407 -6.6032553 -10.827262 -5.20952 -2.0907815 0.3185306 -2.2753475 -6.626097 -10.945891 -1.1120343 8.072568 2.6205237 2.3938303 -2.0953364 11.014731 5.6288795 -3.7086492 -10.580791 1.516205 -3.9919806 -0.45268014 6.8186564	Ent-atiserene is a diterpene that is the enantiomer of atisane which has undergone formal dehydrogenation to indroduce an exocyclic double bond at position 16. It has a role as a plant metabolite. It is a diterpene, a polycyclic hydrocarbon and an olefinic compound.
56834070	0.49419373 16.47105 -5.381009 -8.832275 -1.4875393 -16.89456 -13.59889 6.640159 -11.488029 7.3782787 13.219179 -12.316892 2.8672142 13.230373 7.394391 -5.3076677 8.871221 3.956225 -21.174015 8.989111 -8.195408 -7.5228925 -1.0780945 -14.568654 -2.5651524 1.169725 2.8314314 19.961773 -5.617393 -10.44909 -3.7459955 -5.995255 4.826464 8.271261 6.450131 10.922147 5.8464003 7.315897 -2.5216286 3.4335675 -5.2284884 1.0377697 4.483984 -8.510236 -8.957091 -4.292423 11.372573 -5.974586 -2.8123105 6.6203265 14.627274 3.701028 7.2614317 7.825183 -4.4804797 -1.6976767 -7.5274243 -6.967439 -5.8232737 -3.666014 -1.4707026 -5.93159 -1.6367624 9.935406 -0.6050744 4.0637274 0.57067126 3.10269 0.89472055 0.6990105 4.353019 6.5748715 -6.1782804 2.3880596 -3.3276007 -4.4102116 -10.982662 16.793041 11.243108 13.757028 0.42383716 -7.499203 3.245368 4.571296 -3.4043064 -5.870387 -0.8173601 -7.118615 17.670874 -5.40757 -0.08625816 -10.116159 2.7780306 1.7940147 0.4928742 4.0886626 -1.7184712 -0.052772865 -11.703435 -0.013458274 0.26710618 -9.185606 -13.462583 -7.952961 3.508523 5.844855 -3.215708 -5.433716 5.4176517 0.6548288 -6.544912 -7.3213687 -13.418988 -6.5145144 9.177774 -7.2429657 2.3705428 3.612737 3.2270458 16.17628 8.921169 0.5469749 -8.590319 -2.639694 17.078959 -19.037434 11.124447 14.04352 -5.034509 3.1010866 12.887664 -1.6044931 -14.913431 1.9000764 15.248263 3.6997333 -3.8242414 -9.354708 8.794633 9.65369 -5.9832606 0.87347955 1.214589 12.788089 20.795078 -18.393625 -5.5707784 5.003039 -14.57047 2.7650397 15.417241 -12.069264 -29.618021 7.360016 -3.4218397 0.017586466 7.7713675 4.9109106 6.8686614 -15.113631 -9.427441 4.6442356 -3.842169 -9.1646595 10.496453 -3.8122962 21.066813 11.185112 -6.4688606 -6.328865 -3.3883283 3.5446982 10.091856 -0.93210894 1.6231105 -4.7782807 14.284631 1.4517913 -14.116472 -3.4481378 13.4705 -2.7343307 -17.002522 -3.052084 10.196007 2.9841979 -14.893907 3.4127827 -0.25673532 4.697208 11.751507 4.7159457 0.50926423 -6.32342 -10.063504 -0.47250992 13.20622 1.4626746 2.0954013 -0.3541079 0.61560786 -15.0949 5.292752 8.506762 3.773516 -2.6075752 2.3028998 -7.1472282 13.900133 3.2697566 -1.4932102 14.293987 3.9161193 -6.238198 10.022648 -1.6158174 -5.1925726 0.7531433 4.2256746 -7.795419 3.2595325 -8.933602 -11.54037 0.63363993 -19.774887 1.8786397 6.9085484 -0.6654324 -1.3647127 -0.6445032 8.269334 14.434687 4.4554734 -3.7560337 -3.2511926 -3.2491257 -1.8097887 -1.708565 -2.7277827 -8.155978 -3.4343715 -11.3873005 -8.134006 -1.7095584 2.2927716 -3.273859 1.5003635 -1.4776281 -9.9226675 6.824246 7.536667 13.042994 3.9797714 0.42196333 -4.7311745 -3.7946455 14.143744 -9.566006 -3.2383442 -10.430228 -0.7044431 -10.9289055 -10.3576 1.9036105 -10.034161 1.5162683 2.4183106 -0.62776613 5.0027194 5.068645 2.3480203 -4.6940236 4.1556654 17.220419 15.005655 1.6615217 6.227452 10.013252 1.6167593 -5.036605 -21.733915 -8.380044 -9.287153 12.306365 11.974036 -4.8156304 5.3865995 -2.747371 15.531687 3.8451335 5.8266954 3.1407218 14.1622715 -4.2750688 2.794126 -11.395511 6.3989806 -0.5794304 4.810975 9.901609	(+-)-chartaceone D is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7, 6-carboxy-1-phenylhex-2-en-1-yl group at positions 6 and a 6-carboxy-1-phenylhex-1-en-3-yl group at position 8. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone.
168379	-0.32953334 1.0441891 0.3928403 -3.8403354 0.38455117 -5.609691 -0.8385825 0.00598187 -2.1849825 0.9284028 4.36506 -5.155899 0.57591116 3.4310017 -0.21918972 -2.1541028 -2.2809658 -1.2162918 -8.002333 2.3464422 -3.6182814 -5.015824 -0.68388253 -2.8614085 -3.3459048 1.3192022 0.0932602 7.230367 -1.0357097 -5.9328814 -0.11090353 -4.911633 -2.6574411 2.61488 4.3047595 3.5695179 -1.7630394 6.0915427 0.70934635 5.0265837 -2.4633188 -0.98737144 -1.9193462 -1.680517 -6.1527033 -0.12591293 2.4750671 -0.8934471 0.6458411 1.7840183 5.420677 -0.4220869 3.3038528 -0.2955411 4.6899524 -1.6934927 2.7215922 -0.05105108 -1.594599 -2.4710643 -0.053435907 -4.7707953 2.6407816 4.7193017 -2.2025638 2.8976336 3.0950336 1.0868909 2.1630678 -2.6207957 -0.58090705 3.9994757 -5.345692 0.91997445 -1.7114143 0.41729236 -5.6606097 1.7028253 0.6888468 5.66964 -2.6665697 0.013655573 -2.0585725 3.1482618 1.9314783 -2.8975737 1.1315393 2.130366 4.638797 0.071687266 -3.4016247 0.37863666 1.0982691 0.83909994 -2.4940124 3.4052894 2.4638019 1.5915864 -0.37921932 0.6335613 2.0146866 -1.2381527 -0.29918373 -1.2359544 -5.371269 -0.7565415 -2.3862524 -3.9262218 0.7057445 4.886464 -3.8018303 -2.4843981 -6.2127104 -0.38398486 2.4836164 3.8639956 0.988925 2.6817727 1.3328799 1.7066476 4.0869274 -0.9350053 -1.5605516 -0.063914195 -0.14877883 -9.4523735 7.8730235 8.217795 -0.3292576 2.3772435 4.950431 -2.2061794 -4.845451 1.8217356 1.6365199 1.5539793 0.051286127 0.42508456 8.291028 0.8866104 -3.636366 0.70955664 -1.2304285 1.8447793 6.454177 -6.766033 0.60004574 3.3401496 -2.3433003 -0.3110178 0.41917723 -0.84272254 -8.666374 1.8345324 -0.34754065 1.1097653 1.1255496 3.4336116 6.160032 -1.5939183 -3.7557855 4.190489 -0.8797926 -5.342641 0.9201998 -3.478449 3.312348 5.4189825 -1.7090259 2.9065952 2.4657202 6.449657 0.62198234 4.799184 -0.11814439 -1.1667005 8.054559 3.7143836 -4.5359273 -6.8621054 3.4429593 0.87632316 -3.4098694 -2.562147 2.6146688 0.8755772 -7.001784 4.0254703 0.93214357 4.2046328 6.8082485 8.090684 1.0038586 -3.1277213 -0.16910219 -1.717849 2.054618 3.3276558 1.5186306 0.34461161 -3.242981 -0.29397058 1.2950351 2.0461006 1.3973136 0.35773152 2.7543578 -0.17410642 3.7198439 2.4622607 -1.2352923 -1.7782114 -1.383382 -0.9651357 -1.2836195 2.089415 -2.0229833 0.8375021 4.142859 0.5476747 -0.50733334 2.7688594 -2.7835968 1.0388472 -6.4532356 -1.168356 -2.1904821 2.0495963 -1.7624607 2.25765 5.2840214 4.343666 -3.3696485 -4.460458 5.0339947 0.90737826 4.1441035 -1.1940863 -3.2067156 -0.7090206 -0.773719 2.8634346 1.6477406 -1.47777 2.070632 -1.0202382 -1.8512833 1.4046841 -2.43381 -0.6007117 2.156822 3.8342078 -0.43705547 0.61280453 -0.4730838 0.40721455 2.730167 -0.27281618 0.027741732 -0.47921604 2.759838 -2.8380148 -0.024564214 -2.0160246 3.8449945 3.0024855 0.8505763 -1.4408885 3.3010798 -1.2855538 -2.1575744 -1.2372577 3.536156 4.924844 4.285843 0.6974268 1.3531778 -0.6314926 -0.58110225 -4.2583847 -3.2803664 -0.11537598 -1.6388036 2.1048365 3.000048 1.622584 2.3538458 -2.0094583 0.8168143 -1.477804 7.331022 2.9819853 3.7342434 -5.0430417 -0.010734946 -7.893678 -3.2613907 3.2271433 2.6789114 2.9262724	O-isobutyryl-L-carnitine is an optically active form of O-isobutyrylcarnitine having (R)-configuration. It has a role as a human metabolite. It is an O-isobutyrylcarnitine, a methyl-branched fatty acyl-L-carnitine and a saturated fatty acyl-L-carnitine.
72193804	8.781464 27.000982 5.4043593 -11.159213 6.4186773 -28.830305 -7.527359 16.343058 -3.159581 19.202541 24.962944 -20.01853 2.303829 9.663445 7.2214284 -10.251733 11.039611 5.0408773 -42.807564 16.106434 -20.4045 -18.87414 -17.345886 -24.805286 -20.559793 11.665182 5.9658594 27.68231 -11.563414 -18.538685 0.71303266 -4.866354 -0.60998464 19.359322 30.822176 14.61786 3.101895 27.571293 -0.97887564 7.969313 -10.508568 -8.096397 -7.402416 -8.942224 -26.937449 2.5338264 6.6639476 2.38697 -4.360324 14.887815 27.074165 5.5151787 18.681004 15.717385 20.429613 -11.280941 2.0274284 0.7792002 -7.334035 -17.525864 4.8795023 -22.024755 11.624346 28.381788 -1.21439 0.090502314 7.2915893 0.73693055 9.103206 -4.4165955 4.0406566 5.284468 -24.525387 12.107201 -1.8586974 7.0449114 -19.635065 17.556656 9.785448 8.679091 -13.23229 -8.044041 2.3413546 19.05962 4.086554 -4.4532013 12.345429 6.279755 26.869043 -17.87913 -2.32858 1.1734684 14.853353 0.5237937 -7.594385 -1.3988687 12.907283 -2.0031602 8.328558 7.56632 14.459649 11.151254 -16.992744 -3.5858562 -7.785414 3.117764 0.5124141 2.5149455 11.49217 28.79144 -22.487644 -2.5851023 -22.296364 -6.8665195 12.8688545 -1.4824448 -10.258118 9.578965 19.556574 21.861921 29.852486 0.3528554 -22.675194 0.30021164 18.854527 -37.89524 36.31612 27.746262 -9.52746 29.745003 22.92192 -6.3883715 -21.741558 21.784538 34.073856 -5.1221585 10.507219 0.742411 37.369926 19.093832 -5.5309815 -5.5724106 7.164575 20.564682 35.44235 -36.54657 -10.170288 34.952076 -31.291512 3.4189918 15.5821495 -1.7073007 -32.590187 6.9726963 -10.516841 8.025294 20.420776 28.92789 36.818108 -14.526482 -23.341566 6.181235 -23.617865 -14.692184 17.457785 -9.332473 32.55458 20.614662 -18.197533 3.504915 7.066077 19.03492 11.865221 -3.542078 0.8805699 -3.787438 35.489002 11.983111 -10.146789 -10.577825 1.575884 -0.19687182 -10.774899 -1.8970461 22.715847 4.582439 -5.2267013 -5.935817 8.251119 5.3958426 16.812674 22.26123 3.220932 -6.352315 -2.0642958 13.22072 7.815814 0.66961575 3.0040035 0.631158 -8.352152 -8.833952 14.60299 15.141444 7.170465 -2.3346858 2.7321656 -8.2893 14.458013 10.96949 1.1405872 7.01087 7.1957846 -5.4362755 3.4053617 8.605483 -5.2730975 2.386179 18.580263 -6.7674384 -7.797556 0.73277754 -12.5723915 11.837706 -32.72237 -5.327636 -14.103048 0.40476444 -3.0804079 4.124649 4.2742414 14.1976385 -8.040063 -10.302947 2.2991946 1.614694 27.571787 -6.1310472 -11.246165 -10.565427 3.4167218 -1.3523682 1.1331751 -7.663401 13.340896 3.3045268 -1.1480472 -9.314148 -8.148232 10.659085 22.414345 9.503422 4.2921505 3.6125622 0.866046 2.7780063 13.650453 -23.932985 -13.809733 -6.937711 0.8911114 -13.879808 -7.662923 -6.716319 9.576737 -1.7123239 14.751189 -1.99128 17.307775 -8.9150915 -4.5759044 3.1895263 10.8858595 -0.72465575 20.619925 18.438334 -5.063485 -12.563995 8.248007 -2.8512535 -5.2386804 -0.9953804 -11.352963 2.6570842 19.831846 -2.3534834 1.3670084 -10.785299 15.251392 1.4792464 17.795082 -2.6800456 20.0171 -7.5037684 6.4330583 -20.1681 0.6619266 9.362641 7.198942 9.336367	(3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA(4-).
86187	0.80625 3.957652 -1.6048714 -1.5453954 -2.5980155 -3.4748914 -4.7246575 0.65489614 -1.8067557 1.2614021 5.508169 -2.7580962 -1.5502723 1.316474 0.7631799 -1.9864173 4.386718 -0.014961749 -7.27596 3.8198376 -4.3128357 -4.3868756 -3.5083923 -2.217588 -3.463258 0.85687846 -0.66971016 6.5065002 -0.06842089 -4.453305 -0.8729174 -2.1295218 2.3366287 4.833127 3.331046 1.7115756 2.4889646 1.5560223 0.07874593 -0.28178293 -2.7010148 0.8476354 3.8823829 -3.2458546 -2.0753052 -2.2460396 2.529505 -3.7556105 -1.0140756 1.5027213 3.933307 -0.6701266 3.98316 0.9590944 1.0265158 4.2855196 -2.7892017 -1.4449049 -3.5842712 -0.15970828 1.7259183 -1.7479721 1.1018664 6.0011816 -2.6971822 1.202761 2.5165515 2.2710085 0.49975216 0.59238213 -1.9099422 3.7265866 -2.523946 -0.20160906 -0.10130125 -1.0054815 -0.7028586 4.4495864 3.1290243 4.8292785 -1.452301 -1.6960478 0.7783677 2.8666465 0.7599356 -4.3840094 1.2423556 -0.75063777 6.597309 -1.1729879 0.32606882 -3.0619063 -0.740183 1.4716111 -1.9380821 3.870841 -0.94079006 0.7681316 -3.1503985 -1.0028515 1.9091454 -3.9688423 -3.5137813 -2.2559094 3.0495954 1.6964742 -0.31592056 -1.9924371 -1.5379596 3.0412557 -1.1005911 -1.745934 -1.8119917 -1.369265 3.8401127 -3.2826777 -0.3833621 0.6274485 1.8947885 4.165439 0.34407702 -1.0227056 -2.8603325 -0.033540167 3.2767572 -6.207359 5.6863346 3.4871976 -0.20559534 2.6064184 2.9538116 -0.44857088 -6.279378 6.144817 6.3155723 1.559578 0.7925943 -0.74723 3.21952 2.4132664 0.008560799 -0.5632339 0.99349755 3.121046 5.072541 -5.6769114 -3.2799923 5.1041923 -3.2493753 -1.2239146 1.7302673 -1.7567279 -4.039418 0.62445605 1.1476815 -0.70634073 3.852011 1.6339397 0.53941494 -3.8881621 -2.8498862 -0.38994583 -3.35187 -2.8989894 -1.1721504 -2.8709471 10.938246 3.6931622 -5.807868 -2.0726671 -1.6885102 0.8118791 3.2523577 -0.7089229 0.47614107 -3.6275702 2.0855377 1.9325273 -3.053446 -1.35587 2.3367682 0.45946413 -5.071007 -0.42962986 2.2140617 2.1251154 -5.452548 2.765511 0.84844476 1.3637873 5.560198 0.59185153 0.17126289 -1.7988069 -0.27815798 -1.4285719 4.6973205 -1.6198198 0.23340341 0.4200616 0.59747684 -2.6436934 1.5841349 4.5366735 0.73975766 0.6082138 1.9155018 -0.47009063 2.307462 2.3790643 -0.5983672 1.6864089 0.58569574 -2.4159064 3.8197289 0.66052485 -1.9195985 0.092212364 -1.1331692 1.7880304 4.426261 -5.3807364 -2.9126778 -1.5562197 -4.269418 -0.4000543 1.4215949 -2.7300858 0.1412847 2.2641454 2.1660674 3.8900256 1.946985 -0.18494737 0.9368759 -0.027105866 0.47671416 1.9003167 -2.336286 -1.6208487 0.6632328 -2.9195426 -4.453799 1.9241896 -2.4795835 -3.1718411 1.7237675 1.4673328 -6.949668 -1.9077542 2.8077402 3.4086287 2.3427138 -0.2751593 -2.2071238 1.2482789 2.727058 -1.9366517 0.8348721 -2.476585 -1.9435171 0.44815826 -1.1357383 1.6009591 -2.824154 -2.5909595 -1.0971348 0.3714029 2.765478 1.0585641 0.5638782 -2.6611526 0.7492856 3.8456366 8.511249 -2.9895098 0.43679342 2.6865528 -3.4496703 -0.5217738 -6.7662807 -2.3043425 -2.4998448 4.569039 2.1144998 -0.84241545 -3.0170875 0.23336224 3.5598314 0.73217493 3.9385858 0.49403372 6.2853045 -3.3051186 1.2630105 -4.5160923 1.6353284 0.84164524 0.64007485 2.0533	2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone is a member of the class of oxazolidines that is 2,2-dimethyl-1,3-oxazolidine which is substituted by a dichloroacetyl group at position 3 and by a furan-2-yl group at position 5. It is a member of furans, an organochlorine compound, a member of oxazolidines and a tertiary carboxamide.
638015	6.9297204 5.7283363 -0.019598879 -5.4842525 -6.2272906 -3.6014698 -8.094655 0.7398815 -6.3321137 7.8216033 14.943948 -6.6610456 6.7175946 9.225052 4.575177 -5.6075897 9.759081 -0.34453446 -9.517561 3.0484798 -0.4927774 -6.3051624 -4.16253 -4.9869013 -7.990069 0.9044571 6.5165687 16.015165 -2.48987 -8.531614 -1.0700239 1.5004735 -2.2575126 4.228641 12.807019 4.47444 3.9642274 -0.20692106 1.288551 1.1848743 1.155604 0.08196758 5.301105 -4.7332325 -0.16529033 3.9395533 0.90186936 -3.3714812 -0.7184834 -1.9586505 7.529239 -0.69918555 -0.23364756 2.2041728 -0.3595227 3.067525 -3.4981697 2.9023438 0.68872136 -1.5915964 5.2542825 -0.76805854 -2.9867122 7.085721 -2.684827 2.815539 2.2431724 3.4135187 4.111651 -7.815934 5.7095304 -0.09051345 -9.486204 -2.7200673 -1.8983313 -2.578774 -6.6829023 8.5751 6.2684007 6.0826273 -3.7599823 -1.5369815 -0.32861996 9.119415 0.79971 -2.3459258 -5.50433 -6.0535583 8.500389 -3.9419112 0.60745853 -0.47954062 3.6092815 2.9274049 -1.4277539 3.1086235 0.29943413 -0.01455147 -4.572694 0.2176228 4.3213444 -8.617798 -4.808586 -0.6133113 -0.816201 4.656223 -3.0908027 -4.032815 2.0329645 2.8625674 -3.6293 3.6097147 -8.1648 -7.326867 2.007795 -4.781623 -3.2752101 4.398245 3.994354 9.861421 5.273144 -0.55650556 7.2626925 -0.68790483 6.1563344 -11.534432 8.052586 3.2528589 -2.0727499 6.259691 1.2288951 -1.2289746 -10.0044155 2.8408709 5.4962683 -0.2384628 0.21752077 -1.5180858 11.381494 9.356235 -1.1631866 0.472536 0.61615336 4.8267407 3.4956553 -14.189271 -7.260407 5.542176 -2.8068974 -4.2573075 -6.2505155 -1.3952799 -8.507909 3.7152686 5.80925 -5.3800006 -2.4638767 5.1547265 8.076037 -5.523511 -5.048905 6.871383 -0.2735686 -4.4468803 0.83205724 2.1028051 2.1196988 8.461298 -4.2089524 -1.6908271 -0.19222446 9.70655 -1.3230752 4.275023 -4.440726 0.16047518 2.9556212 4.4200845 -1.3601589 0.055609208 1.5955976 -0.48972955 -8.153827 -1.5500257 0.27461845 -1.0396651 -8.76444 2.3764465 -2.9100022 -0.09057541 5.3347063 6.2678 5.63113 -4.1684604 5.6425447 4.1400294 8.419787 -5.234166 4.750285 3.9419663 4.565029 2.2549412 1.463296 3.9928546 -1.8782039 -0.15834914 4.0391836 -4.6300144 5.5125027 -1.3473413 -0.90420103 3.5742316 3.8700109 -2.6805863 5.2279825 -3.41103 2.728238 -4.956215 0.76190853 2.1257658 3.5442703 3.4758945 -6.6131897 0.008441582 -3.2161903 2.463899 0.11679447 0.2764409 1.1318624 4.3921747 -0.38039094 3.6651528 2.2159073 -5.052537 1.4183403 -2.984971 -2.0028803 -5.4306426 -3.791477 -9.002597 -4.23742 0.047748223 -2.4902556 -2.0939748 -3.4867685 4.106494 -1.9522809 3.692788 -4.170979 3.1405692 1.3255628 3.1435099 1.3274199 0.5193789 -0.018465592 -1.0978756 5.292677 -0.22291382 -0.42290294 -4.4728875 -2.4651294 -2.7027016 -7.1342754 -1.1000261 -6.1575 4.1706214 6.236612 1.8436816 4.4436193 -1.0202975 -2.074394 -3.4841511 0.5173878 6.2417307 -3.8812113 1.0982115 -0.088840336 6.6237535 1.2549665 -2.7501955 -11.428778 6.9955435 -3.2382119 0.5866006 1.0060091 0.53108704 -3.0199165 1.1061429 5.0871525 6.9797606 2.826301 2.5805705 2.5811415 2.4814541 -3.5261128 -4.503401 -0.42152998 2.1310306 1.4223346 3.0598238	All-trans-retinal is a retinal in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a gap junctional intercellular communication inhibitor, a human metabolite and a mouse metabolite.
46878390	3.9377692 7.8336883 0.8238372 -2.66958 -2.4388964 -14.220549 -4.3693957 -0.07360904 5.6707635 5.643268 5.4770474 -7.088617 -5.1904793 11.519326 3.7197475 -0.15990111 8.626002 -3.931139 -14.788579 9.827972 -8.56321 -10.246685 -9.0766115 -6.214255 -8.217367 3.967243 0.8960134 13.314498 0.57981247 -4.7621865 1.4212348 1.3513812 3.185468 8.072767 12.943533 -0.25954518 -1.2133315 6.8761716 -0.8042664 0.70614433 -10.330298 3.4347098 6.211948 -1.5456694 0.80734277 -3.0868456 4.313784 -1.6616943 -2.7796054 11.138063 7.855399 -3.7776415 7.0092797 0.015908092 7.484465 5.722865 -2.5937128 5.9592953 -3.7618124 0.9840212 3.5318685 -5.7150292 -4.05387 6.7344413 -4.234988 -1.0876154 2.143593 4.5529757 0.719548 -5.0932355 -2.016593 5.1895347 -5.305299 0.5535407 2.1502812 -8.521952 -11.029664 11.772991 4.7630906 5.472738 -4.179564 -7.2589407 -2.9626822 5.0523167 3.8681738 -6.843095 5.329918 -1.696874 11.376851 -5.2847056 2.4109032 -4.9858437 -4.6773415 3.3494484 -2.182031 0.52320576 2.4038472 1.6171906 -4.1939836 -2.8103476 4.2443624 -9.389315 -12.455006 0.28857404 9.876578 4.6255174 -6.0733757 -7.3042717 -3.0801108 6.756796 -8.05927 2.5523267 6.365945 -1.382337 13.094767 -9.79254 -0.19627646 1.7590624 8.742776 8.613313 6.6452956 1.946131 -7.6378436 -5.059865 9.621737 -15.879471 13.327178 7.422296 -9.044453 7.680422 1.9367054 2.8437562 -12.562273 6.460999 16.203157 6.9066043 6.489444 -0.52570033 10.351776 10.589948 -7.5960875 -0.15374866 2.8378186 5.615236 10.665816 -6.392414 -6.570212 8.54643 -7.916193 2.8339899 4.1817446 -1.0856396 -9.199878 1.4782834 2.392467 1.663545 11.977486 3.7738066 9.8832 -6.959536 -12.509693 1.748977 -7.899474 -3.3669572 -3.433775 -4.868316 18.869999 4.7077026 -6.8026752 -2.7592678 0.9421871 4.645888 6.026873 -0.8188694 -1.881317 -2.1307302 3.261161 9.090887 -3.2065735 3.3674495 -2.6306179 4.760398 -11.443477 -1.3322173 4.767309 -3.3754478 -1.1609005 -3.8552012 0.99947345 1.8563243 9.967945 4.505176 4.695299 -0.5678319 -1.9527493 3.1689134 5.7252884 0.13305478 1.3229823 2.1782246 4.239567 -2.449754 6.319382 9.868049 5.47403 4.0223484 0.06952116 0.9629139 1.8950803 8.257662 -0.7834836 0.29419282 -5.8945303 -3.9204738 2.4320757 5.803851 -1.438101 -2.8972795 0.24449271 -2.6004343 4.681404 -9.016879 -5.408189 2.3852787 -1.2405592 -9.061384 -2.4366045 -0.6012659 1.7091829 2.4851437 0.13066801 3.6471639 5.420492 -0.078435466 -1.2306129 2.7379682 5.6175385 1.1359687 -4.3215437 -5.714673 -5.0992 -6.1843987 -5.9566593 1.7494979 -0.94522953 -1.3420613 2.8263428 1.9563043 -3.3655984 -4.427721 3.21187 4.8928924 -2.4575675 5.269044 1.1523161 9.465063 5.4377947 -10.756342 -1.0141934 0.7854802 -7.833569 -1.1648421 -2.5108764 0.9395308 -7.800738 -4.9874516 1.73962 -0.11653214 7.2366304 1.2885675 -0.67884606 -1.1814287 -0.9010701 8.957493 14.497867 2.169463 0.39626265 -3.0295281 -0.70844936 -2.6685827 -7.8740025 -8.457699 -0.9536077 1.8547267 4.4255333 -9.869979 -8.357069 -4.597158 12.371896 4.2471304 2.7832513 -3.2347758 16.40306 -1.126014 0.47416162 -13.378133 0.61867154 -5.368057 5.175115 6.599933	17alpha-estradiol 3-glucosiduronate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-estradiol 3-glucosiduronic acid. It is a monocarboxylic acid anion, a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17alpha-estradiol 3-glucosiduronic acid.
6419844	1.5264513 7.5655074 -2.8853366 -2.7077022 -0.24207376 -3.2032855 -8.070735 3.1056979 -7.139661 4.0692544 6.9865637 -5.077891 1.0904377 8.066844 2.7314897 -1.0924511 4.866233 2.3691022 -6.140759 4.697792 -4.9111958 0.15794763 -2.6490808 -5.1869826 -0.85392594 -0.44399723 0.22190285 9.196304 -0.7511798 -5.0574565 -0.24973361 0.06307293 1.4691564 2.9845002 3.9515278 2.0793192 3.197461 1.0401975 -0.24756733 -0.5477037 -5.108311 2.1254125 6.6327934 -3.2088015 -1.9897331 -3.2659328 6.985185 -4.1442013 -2.8311949 1.3167518 8.466039 0.35683846 1.8166069 1.6080278 -3.5131044 0.7252399 -2.58992 -2.1018825 -4.512765 0.48300672 1.2575574 0.31870443 -2.5358334 3.4530962 -0.5848941 3.7348413 -1.7737083 2.1930678 -0.91080916 0.21386895 -0.7008498 3.9432447 -1.8267207 -0.50193816 0.079049885 -3.3937595 -4.2710342 10.566067 6.4068336 7.551527 0.113191776 -3.9396658 1.6899453 4.026993 -0.52171504 -4.086862 2.3384228 -6.7536926 11.213253 -4.2952785 0.44198316 -7.4052544 -1.2537702 2.6508014 -1.8508922 3.1505036 -1.8534092 -1.1844361 -7.267906 0.1425913 -1.6777862 -6.3867126 -7.453136 -1.7397263 6.072126 1.762581 -2.044452 -5.654739 -0.1281606 2.8668013 -3.3415692 -4.172943 -2.1857731 -3.0468853 6.930959 -5.3697815 2.7088997 1.0572121 2.995192 7.031063 0.71694934 -0.60727614 -5.295343 -1.4977373 10.601063 -8.850138 6.7303996 4.4810557 0.75083244 3.4048452 5.7784376 1.1272497 -10.742678 3.0992656 8.619002 3.6600535 -0.39523742 -5.6692963 0.36339736 7.1718802 -1.3935174 0.67352927 0.8077924 5.4120126 7.9147115 -4.663584 -3.9123147 4.208005 -5.411787 2.2131116 7.1607327 -5.179288 -12.050717 3.1745875 -0.5309019 -2.4005375 2.9372225 -0.5184147 1.5125078 -9.103778 -1.7406565 -0.27045584 -7.380701 -2.6145518 1.7141346 -3.2050211 10.710939 4.462029 -1.7873895 -5.17912 -3.8216944 -2.1792173 6.3791966 -1.6955942 1.6584649 -3.611043 1.405363 0.050380215 -5.9240274 2.3314488 7.0645 0.5478435 -6.3348813 -1.2547647 3.8447714 -0.9101473 -5.6683407 1.3790599 -3.6028984 -0.35644913 7.5532813 0.56243217 3.0203905 -3.9148805 -6.0737867 -0.6653238 4.6379128 -1.6455342 0.29851812 2.1793044 4.6966476 -8.730336 2.407224 4.2526884 3.1950219 3.4135742 0.9414887 -4.100857 4.864559 4.209851 0.7454249 6.987352 2.2125866 1.5525914 6.461154 1.0179199 -1.3702674 -1.8188491 -1.8586471 -2.0653822 4.649417 -8.356275 -5.165855 -4.704785 -5.242575 -1.0355153 4.3371 -3.8912387 -0.046843216 -1.8526763 -0.52025336 6.16518 5.637288 -1.2881608 -1.7981329 0.72191393 -3.3391306 0.2950231 1.4238836 -4.043481 -2.9201777 -8.150097 -6.069107 0.6999674 -3.8630774 -2.0318718 4.5070796 0.10635441 -5.437242 1.6158531 3.8171728 7.219484 5.1292996 -0.40314072 -3.1589587 2.4532688 6.494995 -5.6921315 -1.016241 -7.0071855 -4.03619 -1.8901656 -7.9215274 2.0440323 -8.367993 -2.7391624 -0.9344083 0.5282638 3.397857 6.3782115 0.8023487 -2.1832352 0.7981286 8.594259 8.850234 -5.44619 1.1973207 3.8084693 -0.8306252 -4.3162746 -10.390887 -8.610683 -5.603889 6.9000974 3.2725465 -4.7226415 1.4915547 -3.4069242 6.243338 1.6814033 -0.03716795 1.6769965 6.4213057 -0.24375142 2.842357 -5.5490417 3.1434636 -0.34738052 -1.6418072 6.832737	(2E)-2-benzylidene-3-(cyclohexylamino)indan-1-one is a 2-benzylidene-3-(cyclohexylamino)indan-1-one in which the double bond has E configuration. An inhibitor of the dual specificity phosphatase 6 (Dusp6). It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and an apoptosis inducer.
135911937	-1.4282595 18.047197 0.14874604 -5.789579 -2.0079749 -22.768085 -6.3578186 7.85665 2.5488074 4.48599 9.757239 -15.5379925 -2.5029109 12.909435 1.6809512 -6.1560926 -0.91934973 -2.052954 -29.169874 11.491034 -18.713459 -16.389757 -11.547628 -13.420686 -11.9557495 6.3305364 1.9189006 12.304991 -4.013546 -15.654471 -1.028373 -8.456872 3.0554247 15.06457 16.66874 9.4011 -1.5961773 11.257537 -2.6060896 4.18759 -8.593281 0.20533538 -3.88361 -8.174856 -11.352535 -1.0206037 6.1929865 3.57897 -3.2475562 13.252183 17.171408 -1.4296012 9.179882 8.799725 12.141864 -3.8630266 3.923744 -1.5267533 -10.647895 -3.9839904 0.59611094 -6.937751 5.494808 10.060268 -6.312484 1.9538003 7.9939685 6.0206156 0.31871322 -2.9523463 3.05887 10.267138 -16.495687 -0.23602468 -6.695728 -1.9636788 -15.449176 11.663884 6.3162856 12.618357 -7.0975804 -13.599222 0.75408363 6.227181 2.3288689 -5.501825 10.3691435 8.896294 13.6152935 -5.4400816 -6.029972 -6.185513 0.8239578 1.7808304 -3.6671548 8.018399 7.749142 -1.0696179 -5.128651 0.31720495 7.878969 -2.0619457 -15.908742 -7.1663537 6.104334 -3.7062063 1.4145465 -0.8929137 0.85748106 10.319243 -10.551868 -7.947196 -10.642101 -4.3618093 17.832497 -4.913026 2.1592302 1.5160573 11.291889 12.27333 13.202011 -0.389036 -21.975552 -3.6264093 11.18097 -18.376568 22.94991 16.918001 -5.3988147 10.459432 12.950315 1.2015965 -18.534311 11.622392 24.412989 1.8235564 3.172764 -3.782258 23.084246 10.696922 -4.163502 -5.7812543 0.75107336 13.657368 25.40505 -14.326357 -4.032743 17.713703 -13.84138 2.7354305 12.204049 1.3975376 -29.035954 1.3916914 -1.5142643 1.7352315 20.66846 11.69707 14.561883 -11.8341255 -13.528587 2.135159 -14.389238 -9.199287 10.609521 -11.182137 27.481016 9.371796 -9.825569 1.536111 2.131352 8.691513 10.434608 -7.0459924 -0.029401325 -5.085447 19.920982 12.239936 -3.3850121 -7.728807 1.5626756 -1.789679 -11.105577 -0.29014575 10.567889 -4.4786134 -4.2826138 3.6335406 7.5218625 2.075863 17.445787 12.707464 0.08428268 -3.8847835 -6.441694 4.3348846 4.225985 1.4620954 -1.3057939 -4.4568095 -4.221685 -8.505778 9.671091 14.403055 6.7783027 2.6118035 0.17245397 -3.9509425 9.612981 7.9246736 3.9124658 5.0116615 0.4177444 4.19324 3.8442132 8.797273 -5.0158386 5.644155 6.1794276 -4.4190583 0.34525847 -15.364001 -8.141265 4.840132 -19.85047 -7.416641 0.20999047 -4.4027576 -2.5515091 0.49308175 -0.80531996 12.877792 -2.3189166 -4.9901285 4.1572595 -2.9871771 13.058731 -1.7061893 -2.7079291 -3.308965 4.52597 -7.3326163 -3.0064251 -5.2471004 10.945157 -3.5826654 2.2565734 -3.5187807 -3.0491877 2.9255872 12.501431 8.008962 2.1427455 10.02682 -2.0798557 5.523812 7.437877 -15.231417 -3.4434378 -3.1341267 0.33279806 -8.811342 -5.032219 2.855621 -2.8538103 1.2806745 4.055217 2.384575 10.748349 -2.2411625 1.3217444 3.3168793 2.427791 4.1457987 22.626877 5.898216 6.9013467 -4.476736 2.455192 0.16214395 -4.8265805 -8.856206 -5.23136 6.970937 17.984915 -7.853827 -3.3266628 -1.7591273 12.786849 -2.4888408 11.028952 -2.78127 20.533587 -13.063584 1.228328 -15.696891 -4.7840543 1.3968844 5.8195868 7.692968	7,8-dihydromethanopterin(3-) is a carboxylic acid trianion resulting from the deprotonation of the phosphate group and both carboxy groups of 7,8-dihydromethanopterin. The major species at pH 7.3. It is a carboxylic acid trianion and an organophosphate oxoanion. It is a conjugate base of a 7,8-dihydromethanopterin.
129626734	7.5839763 22.654348 4.952195 -11.093785 8.743051 -28.326818 -3.9680822 19.346457 1.8671558 14.708671 17.649986 -20.774975 -0.34483415 5.9466133 3.882591 -10.217764 5.2767158 3.0534422 -39.06854 13.88975 -23.99912 -20.395222 -18.332945 -25.960655 -17.866766 12.998206 4.793543 22.56747 -11.313477 -16.874714 1.2217275 -3.0148284 2.9574907 19.640263 23.335787 11.925263 -0.73784643 28.31951 -2.0893657 8.892262 -13.994072 -6.388883 -5.589443 -8.71083 -25.655226 -0.23738542 4.500155 3.097383 -2.496345 15.093826 24.475712 2.5505424 15.288522 14.936786 21.445835 -10.502031 4.4457192 -1.5798849 -6.910114 -14.840635 2.0835629 -20.238585 12.892286 25.804356 0.22969745 -0.4712195 4.618974 0.7658366 6.49129 2.670565 -0.23963977 5.229785 -23.444036 14.264944 -1.9945706 3.252174 -17.462152 12.911978 6.308565 7.0942144 -13.789941 -10.347519 -0.07364415 14.056253 3.4545538 -3.619944 15.701063 8.7927265 25.203217 -14.280063 -1.7434226 2.8156333 10.772313 2.6176047 -4.75563 -0.8182864 14.752344 -2.8844678 9.481895 9.627287 14.149772 13.338327 -15.306521 -2.6803284 -6.6027803 1.3684697 1.9728115 2.9872615 9.492733 28.353514 -21.235207 0.3598134 -16.796299 -3.2785206 14.973112 -4.7119026 -3.9164186 5.082935 17.988926 20.554117 25.158895 3.071709 -31.698566 -1.0953196 13.346484 -30.7418 32.59335 22.612007 -2.736049 23.624144 21.604773 -3.9357064 -20.480207 22.166994 31.420933 -1.9214207 11.262122 2.5128045 36.39343 14.359391 -7.3558846 -4.3183603 4.932265 20.205374 35.268623 -33.252975 -10.853639 33.29926 -28.771957 5.405129 18.618517 0.052715316 -27.85351 6.6144824 -11.664318 8.827539 24.61206 28.150606 33.512215 -11.472053 -20.090456 2.5577602 -26.803978 -15.068901 13.582616 -9.169758 34.706562 17.958641 -18.28694 2.9728615 9.009935 18.613974 10.835467 -6.10122 -0.85798 -7.218714 34.641956 13.787844 -12.634899 -15.125673 2.2514722 -1.713768 -10.385226 -0.13877773 21.094082 5.624783 -2.9678998 -4.191414 7.721723 5.6762094 17.011345 20.788054 0.5478242 -5.908956 -5.1771903 9.076024 2.6363158 1.7774554 1.2114085 -1.3318684 -12.850227 -10.679554 14.989944 17.789345 4.2104716 -3.414878 2.8729994 -2.7202647 11.999905 13.757206 2.2761421 3.2395875 4.2223573 -2.7580104 0.974162 11.76446 -12.418983 7.445468 18.80777 -4.854311 -6.795174 -4.8626027 -11.02596 11.814767 -30.409267 -8.984882 -10.021523 2.2987893 -3.7003708 4.923318 -0.69781864 13.983432 -11.494569 -7.7238483 -0.07271123 2.0337515 25.255192 -2.9517112 -6.526323 -3.8729799 4.8535395 -2.4963558 1.7267575 -6.763693 14.95348 0.9086397 3.2082927 -11.657035 -7.058999 4.478002 18.130424 6.815618 3.9342024 3.3343656 -2.21147 5.798828 7.999435 -26.615147 -10.2860365 -4.6277323 -2.522808 -12.992517 -4.9192915 -5.8211665 10.606551 -4.123453 9.394343 -2.9462786 14.971859 -9.008754 -3.5241058 2.339886 12.243905 -1.1187409 22.650661 13.819567 -7.0535374 -16.74101 5.7896504 -1.4698162 -1.91212 -8.2054205 -10.240268 -0.8515813 19.201841 -7.3367286 0.80725896 -6.05385 13.806786 -0.8723639 20.05544 -2.7256575 19.48132 -6.3956876 4.141444 -23.37899 2.185384 7.2836285 10.49571 10.671143	2-hydroxyicosanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyicosanoic acid It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 2-hydroxyarachidic acid. It is a conjugate acid of a 2-hydroxyicosanoyl-CoA(4-).
121232670	4.3601546 8.410301 1.6344287 -7.6931224 -1.5234511 -8.369488 -5.14837 3.9642868 -9.566888 7.9481544 11.814657 -7.542102 5.6380844 1.3887336 2.42468 -5.6929073 5.377448 5.8433075 -14.1845875 4.9434104 -4.215316 -5.366804 -1.5126086 -12.228861 -5.8872333 7.2838583 5.9335003 13.815215 -7.1482015 -8.332444 -1.8955021 -5.7910585 -3.0880523 7.048008 12.780172 9.34831 -0.39139175 10.368187 0.035042733 7.9586024 0.20875314 -7.923571 -0.9521347 -1.1160634 -10.353463 3.0287883 -0.7136705 1.5869524 -3.3989055 4.0621448 8.31253 6.2958245 6.7682934 6.8183193 3.040652 -5.448894 -1.017773 1.5070033 1.750149 -6.078678 0.8241058 -9.229808 0.050269753 11.471168 2.4417503 0.20727557 2.9332044 0.399009 5.930657 -9.001483 6.04251 0.10466733 -7.398085 3.0150208 -1.8070178 2.0551853 -6.4926376 7.938116 3.3837452 4.269798 -5.922902 -1.9202232 1.0269308 11.748764 2.9630055 -2.4108536 -3.1173375 0.6700636 11.080652 -6.979475 3.1341116 3.8322957 8.166414 -0.34686807 -1.554983 0.28459245 0.03830701 -0.5882868 0.9192488 3.2771914 4.8079004 1.7651851 -7.124651 -2.7617235 -6.4766893 5.692559 -2.8864586 0.25538546 4.4879274 9.005126 -7.527807 0.33461016 -12.533407 -4.791259 -1.0541213 1.2383188 -6.918023 7.4667134 5.183954 11.070795 14.005205 0.22984071 2.1669703 1.0323027 8.861051 -19.63938 10.447811 13.588883 -5.290031 10.426379 11.325827 -6.2271295 -4.7707257 3.5517821 9.06485 -6.323113 1.860549 1.1288908 15.406749 4.081894 -3.7290704 0.16631716 4.5100904 6.9884467 10.53453 -16.925552 -4.8290963 9.624266 -8.472663 -1.1342015 -0.21082784 -2.4783235 -10.038686 3.3204641 -1.5933173 1.3937498 1.910413 10.599555 15.969472 -3.0601416 -13.7880125 6.740186 -1.7248132 -6.636743 8.903543 -0.83448267 5.2313128 11.00015 -5.394913 5.5558305 -0.13633719 9.558979 -0.8184371 3.8722403 -2.0613637 2.5339022 15.546584 5.696429 -8.999263 -7.653578 3.6076074 1.6892699 -8.136212 0.58201647 8.17833 4.949912 -6.018784 -1.9092612 4.524804 7.9304605 4.7722087 12.893503 1.8780392 -4.2195487 2.3255203 6.587083 8.186547 4.9021716 7.160831 1.2509812 -1.7836385 1.5069679 3.0408268 1.063879 3.1323686 -5.4208245 1.6920855 -4.273545 4.3173795 -1.7185358 -2.4549975 3.147221 6.620526 -10.137768 5.158331 -3.3542228 -2.3184166 -7.129058 7.421606 -3.6865513 -2.8643267 11.086854 -6.0197287 5.4866743 -16.339163 4.431441 -8.088954 1.7475469 -5.735916 6.4651256 4.7738004 2.170846 -2.5255525 -6.287628 3.5934706 -0.85072803 9.620633 -3.9381118 -8.248524 -7.4895415 -2.0405653 -1.5169009 1.1010478 -3.6301754 0.69795346 4.291426 -2.3242636 -1.5938944 -5.3344135 10.558608 10.721874 2.4132047 -1.1959448 2.429147 2.5845962 -5.6878896 11.582391 -2.6176183 -8.54279 -5.594844 5.094022 -8.302657 -3.64533 -3.7067523 2.9831603 2.930274 8.9568815 -2.599702 9.545511 -4.281008 -6.283186 -1.5599997 1.9095252 3.837438 0.6373135 11.666266 -2.1312885 1.6160561 6.0316606 -5.389618 -8.931928 6.7350388 -3.6049125 1.2933034 9.342705 6.5247164 0.862166 -2.791834 9.424834 5.9506493 8.405995 0.7922653 6.319472 -1.2791502 2.3393385 -3.3588576 2.6677985 2.4758556 4.818703 3.3249135	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a N-acylglycine and a lipid hydroperoxide. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycinate.
146672231	2.913876 9.320291 -7.55378 2.808087 -5.5247936 -9.858111 -11.580031 -0.3912095 1.7894455 12.176075 0.7231748 -4.6998973 -1.5657713 14.88884 4.153935 3.7369199 8.111073 1.0217836 -15.060321 8.124512 -9.845406 -13.0496855 -8.07431 -3.6617174 -5.082232 3.5343807 0.03888604 11.543225 0.32784298 -6.1823244 -0.5248555 -2.082249 3.3753958 8.903429 12.439141 -0.748497 -2.7229097 5.2654047 -6.0594654 -3.1999705 -4.515344 4.0717397 8.286381 -3.6926565 0.36556026 -7.130663 3.7718568 -2.0328274 -1.6785935 9.634135 9.864839 -7.5125294 11.912835 -0.21380956 4.6512537 2.6499856 -2.4867063 0.038936965 -5.835742 0.4070409 6.374403 -3.6325848 -4.9771085 9.710094 -4.1015563 -2.7457902 3.1357777 11.500848 0.6713992 -5.5273123 -2.2815962 8.752414 -8.377295 -2.7705293 5.7334533 -8.864476 -6.7167587 11.09772 7.548719 8.117842 -2.0976627 -5.255793 3.2130182 7.616887 3.0643363 -8.881392 7.8842645 -5.1414804 14.037622 -9.0914 3.3416498 -0.6556525 1.1677964 1.6731752 -6.4024887 6.784674 -1.4257685 -0.6302418 -4.6507225 -6.654257 -0.09109001 -10.571804 -15.845032 -2.0490792 16.373886 1.7606691 -1.994948 -8.339776 -7.2006283 7.343659 -7.737903 -5.4081874 0.8579432 -0.52062577 12.656646 -7.0765486 2.696779 1.5726492 9.162739 5.8387947 5.015343 -2.0878704 -10.521997 -4.826094 12.948565 -16.204626 17.798393 4.903305 -6.2008314 12.851876 10.460359 3.2215786 -13.487145 5.9694276 18.58799 4.996101 9.40997 3.2436967 4.118311 14.354752 -2.4424865 -2.6090574 -1.3894765 6.9361463 8.596497 -1.2059836 -4.3556547 7.085638 -9.599145 2.3817363 3.5858812 -3.767007 -18.135794 -0.092328444 -1.0884911 -4.6113663 15.088237 4.1078854 4.4999123 -7.3839197 -10.010859 2.3698666 -11.77268 -3.1697257 -0.15142587 -6.6753488 13.879203 6.8397245 -11.48014 -5.6122737 -2.3290126 6.161917 6.7225494 -0.81169224 1.0674622 -3.3128917 2.3683715 9.402081 0.2144896 8.747552 0.78636557 6.5347605 -9.615283 -5.632069 8.818048 -8.719829 -6.3261623 1.8498199 2.6868322 1.4651921 8.821935 7.6701403 2.9415474 -0.9206029 -3.1386423 2.9433267 8.359344 1.5357187 0.18511862 5.4950204 4.680304 -11.361152 6.102183 9.584282 6.2151937 7.5084066 2.8315916 -7.0475936 2.0615692 6.1995482 2.6673977 6.265545 0.77281475 -3.3534157 4.7973127 4.018802 0.40824494 -3.429751 -5.231977 -8.82399 4.007909 -13.549973 -3.3708887 0.122758 -5.876088 -9.522975 -2.9670665 -5.040628 0.8857695 -2.6267107 3.6698945 3.9166346 8.789362 -3.132959 0.19168824 2.40191 6.4295754 0.9658777 -0.8975873 -9.102114 -5.1744113 -8.811442 -6.7387915 4.1066904 -4.1703672 -5.5172877 2.1983962 1.6159619 -4.1496406 -8.297221 8.417349 5.070786 -3.119626 6.5821066 2.8166032 6.859174 9.569855 -10.282495 -1.313892 0.120873496 -8.34794 -1.3781149 -11.613165 -0.4001421 -12.4240885 -3.8829534 2.2258134 -5.3528852 4.925386 5.2027698 0.8286663 -2.0795689 -5.6285014 3.2215447 10.468162 -4.8980007 3.1019573 -0.36537817 -0.0069209933 -5.7379675 -10.667672 -7.250316 -1.5127984 7.456257 5.8421373 -11.736686 -9.328954 -1.1133121 9.154969 4.5334067 -4.951708 -5.2535567 17.784618 -2.9650662 -1.1417361 -12.167951 7.964956 -5.3096623 -1.2096522 6.8251643	Butremycin is a polyketide macrolactam containing a tetramic acid (pyrrolidine-2,4-dione) ring system. It is the 3-hydroxyl derivative of ikarugamycin and isolated from Micromonospora sp. K310. It has a role as a marine metabolite, a bacterial metabolite and an antibacterial agent. It is an azamacrocycle, an organic heteropentacyclic compound, an enone, a lactam and a polyketide. It derives from an ikarugamycin.
6437420	-1.4729931 9.286971 -5.0497613 1.3865324 -3.0036929 -14.513984 -4.788572 0.8686503 4.510444 12.514369 4.010951 -6.6894937 -7.1911964 18.627651 7.99136 -1.343722 10.962104 -4.4706407 -28.35037 11.62907 -8.831482 -19.994247 -11.375689 -2.367475 -8.195732 5.7377195 -1.1590849 14.235638 3.872955 -12.795848 4.3066773 -4.578039 -1.6402719 11.914901 22.493444 1.1770359 -5.8923616 12.99122 -4.8881736 -2.9187891 -9.256702 4.511379 5.815964 -5.565496 -2.1327543 -4.6797595 1.6928551 1.1815761 1.6223032 19.135273 10.807489 -8.311412 14.990863 0.26890895 11.764219 2.3811443 -4.6622996 4.2129135 -5.9934273 -0.17093977 3.3912318 -5.558417 -2.1801913 13.193743 -5.989347 -2.4512315 5.1155787 8.724922 1.6746544 -11.334763 -2.4011683 3.562592 -12.560389 2.161882 3.9355066 -7.969502 -13.390379 14.995897 4.5123262 7.4319143 -8.410901 -4.217257 1.8010136 7.304971 6.0328255 -4.2948136 9.683726 -4.5546594 11.9888 -9.693521 -0.29391083 4.3228946 1.2551988 -0.6173318 -5.0576916 1.1002482 1.9496657 4.9064007 3.3427064 -8.1036005 4.9222503 -9.24852 -12.393431 0.68302906 11.33673 6.7001615 -1.7122065 -6.4015517 -2.580748 6.1705604 -12.56613 0.6872622 -2.8637002 -5.2688494 14.973445 -8.1297865 0.4530909 6.419254 9.446682 8.528814 11.154422 3.7496908 -9.599538 -3.4296682 12.078381 -26.212471 20.985132 8.30735 -11.811714 12.040734 9.300021 2.8561401 -17.694675 13.924831 22.164013 6.583185 9.725742 0.7128506 13.111227 17.016764 -7.0554323 -1.8327026 -1.6248336 4.919601 16.189316 -4.0353055 -5.6137958 13.7868185 -15.108682 0.9859578 7.107495 -0.9811886 -19.305109 4.1343293 -2.2674398 -2.5353534 17.738869 5.9156523 16.706385 -10.273453 -17.811346 4.635427 -10.816324 -2.5790572 4.939411 -2.3206685 23.33098 13.378467 -14.460609 -0.776137 7.9651575 15.084882 5.7600913 3.1283166 -2.8972895 -4.3081646 9.32916 12.633492 -3.6665032 2.170487 -5.708767 4.932567 -12.5595455 -1.6369706 3.5409398 -8.72222 -4.2590246 -0.21466962 3.1372273 0.64349395 6.4660935 7.854786 2.841141 5.2615447 2.5916204 3.997116 5.4180145 1.9837799 2.68272 7.4820642 2.613323 -6.5188947 5.7251215 12.548554 6.2394648 2.5558453 -0.8425281 -2.526115 -0.41448492 5.5133767 2.8909793 1.8840474 0.12029125 -8.585389 -1.3731517 6.550344 1.2500002 0.44885847 -0.7856385 -8.73499 -2.2913995 -6.6999526 -3.2920413 7.7039766 -6.7650375 -10.203205 -8.921968 0.15001334 1.3216587 0.33049124 5.433696 3.6007144 6.2082663 -1.7494961 -2.4527926 1.4256334 9.844522 -3.137123 -10.888325 -10.997616 -7.147607 -3.4385304 -4.4587083 0.07704186 2.2054026 0.32019538 2.2449455 -1.7779088 -4.0759788 -7.315544 8.857909 4.533835 -6.0837336 10.112946 8.248042 5.507683 8.0598 -12.675655 -6.3141794 1.3825922 -7.649431 -2.766581 -6.5854774 -3.3264635 -5.512083 -1.5469749 7.264574 -2.6458983 10.027397 3.5799196 -1.3957775 -4.147975 -1.3569015 1.0649669 12.316061 4.7456207 0.4182723 -2.1386256 6.869262 -1.400075 -10.438203 -5.030589 0.8676611 8.637511 8.487091 -10.576704 -7.4436793 -4.0827723 15.584887 7.9106565 -1.813476 -7.488094 20.505615 -2.5556092 -0.4951747 -17.058842 4.2249336 -4.7927804 3.5205958 8.259549	5-O-mycaminosyltylonolide is a macrolide antibiotic that is tylonolide having a beta-D-mycaminosyl residue attached at position 5. It is a macrolide antibiotic, a monosaccharide derivative, an enone and an aldehyde. It derives from a tylactone. It is a conjugate base of a 5-O-mycaminosyltylonolide(1+).
28477	2.0080023 0.99615026 0.22198132 -4.7155724 0.60708463 -1.6373531 -1.7970939 2.1916482 -4.2524652 1.9603033 2.732948 -6.943096 1.4058568 1.1832848 -1.131292 -2.8194375 -1.4284165 -0.4057452 -4.549989 -0.17132851 -4.7111692 -2.177964 -0.18930793 -5.3572516 -2.3466873 1.2454681 0.44412264 5.710398 -3.3051572 -3.7722144 0.88466334 -2.6105158 -2.7941654 3.2490182 4.317215 2.770746 -1.9004632 3.3925524 -2.1044726 3.2562613 0.23375206 -4.1725492 -0.6150451 -2.2848928 -5.2871275 -0.33576232 -0.39630395 1.6794465 1.5489804 3.9920304 2.5810478 0.86280036 1.5400858 2.8728867 1.0902927 -2.5940766 2.4399593 -0.9545221 -0.09797098 -2.1109233 -1.4178962 -6.5660453 3.0793397 7.838103 2.0810847 1.7203174 1.2291595 -0.839235 1.1194848 -0.6540866 -0.93110347 -0.46372697 -4.470542 1.2359583 -1.2964107 0.35269535 -0.81818306 4.096008 1.2758753 1.7380855 -3.1452792 1.9623158 0.10646954 4.427719 1.1025169 -1.7256601 2.664762 0.14433795 7.8305135 -2.0170736 0.5922988 2.2787056 1.2108996 -1.4354304 0.5071379 2.9207256 -0.34926435 1.5610822 1.6381223 3.2781346 1.4771796 2.2763672 -1.8181101 -0.28332245 -3.3424182 2.627605 -0.5998587 1.522977 -1.0362086 4.514555 -2.7534013 -0.49818525 -4.8359785 -0.9637203 -0.44308197 0.030143201 -0.1512372 3.146953 3.162642 4.4546137 4.8629866 2.202629 -2.3081758 0.90615225 0.26307654 -5.9660873 4.517025 5.7026324 0.18587309 1.3158406 7.0745406 -2.7300682 -4.323352 2.8285031 2.0760074 -0.9877962 0.36327645 2.1031837 6.9733458 -0.5581734 -3.810476 0.41879597 -1.6103987 1.784945 3.4070013 -7.694054 -1.7335454 3.098699 -3.136948 1.2067465 -1.2745175 -0.86335623 -5.64559 4.0122437 -0.16020459 -1.6070611 1.710198 4.769715 5.451872 -0.38808292 -3.7745025 1.1488376 -2.4968958 -5.0073085 1.8841147 0.07489444 3.0488586 3.9353971 -2.5817327 1.796231 1.4749982 6.8777227 -1.8955894 2.0446439 -2.5981324 -1.7391598 6.0562124 4.202452 -6.561126 -8.654534 1.4869764 1.2933208 -1.5369272 1.4636598 4.4655066 2.210078 -1.2588075 1.798831 2.3499405 5.1984863 0.37474823 7.045026 -1.9487638 -1.7727395 0.9654087 -0.6842164 0.42467314 2.3672893 2.098393 1.5663834 -0.9811367 0.16151528 1.5309072 3.1834605 -0.382757 -2.1564662 0.75187075 -0.69852465 1.3963729 1.0642769 -1.7459701 -1.676767 0.6534461 -3.0987434 -1.2010474 0.6741013 -1.5272785 -0.85487723 2.9631283 -1.3652291 -2.2406075 1.6171227 -2.783181 2.2229264 -8.67793 1.1356299 -3.2545962 0.65229553 -2.6428916 3.2057524 1.0994031 0.6420078 -1.7370979 -3.233187 3.502698 0.16712193 4.6344137 -0.4781265 -1.5971211 -0.5932758 -1.9468536 1.3840965 3.2400007 -1.0655499 2.2342393 1.7706742 0.21070525 -1.5399315 -2.8449717 1.4065158 2.165926 0.07026501 0.31595123 1.30224 0.2394155 -2.009889 2.1969843 -0.8195261 -2.2342374 -0.22034632 1.5843036 -0.9893469 -2.0953684 -1.5672052 4.0547094 2.5190282 1.3848779 -1.8353555 3.8712554 -0.40829685 -0.21910448 -4.389207 -0.021064535 0.41575745 2.310502 1.673785 0.08565828 1.0849077 3.250534 -1.7602421 -3.8227742 0.6730507 -1.3910114 1.6463803 4.840908 1.7354861 -0.67670774 -1.3586903 2.6790752 2.3158386 4.6357803 2.9687183 3.8195875 -3.2445996 -0.6715512 -6.3263903 0.77868026 1.0626743 0.34859395 2.452111	4,6-dimethylundecane is an alkane that is undecane substituted by methyl groups at positions 4 and 6. It has a role as a human metabolite. It derives from a hydride of an undecane.
40473160	3.2170231 7.5036526 -0.45720693 -4.906043 -1.4236182 -7.639942 -4.094139 3.7519455 -3.8452473 4.907457 4.598907 -6.6697993 -0.48747388 2.2581208 -1.4373628 -2.960296 4.3523717 1.7840905 -10.896152 3.9522436 -6.5750194 -8.657513 -3.3696318 -9.743436 -4.523777 6.6811566 3.9555583 10.655828 -3.2091181 -6.212756 -1.3807858 -6.0709786 -0.25500202 7.699672 9.133879 4.6758265 -1.7555726 8.786188 -3.5415244 6.187737 -3.6367419 -4.5897117 2.9087827 -0.36690953 -8.733309 0.020074382 -0.43919608 1.4360858 -1.7447064 6.3303943 7.140062 1.6078485 6.485137 4.9413395 3.574997 -1.1181219 1.819644 -0.43486702 -0.510424 -2.7622073 0.6405795 -8.068952 0.19990236 9.420853 1.6549498 -2.1686385 2.6046314 2.1799414 3.345005 -5.237747 1.9211535 3.1714678 -6.078744 1.4617956 -0.40904987 -1.2729856 -5.6346297 6.8579555 2.231136 2.5029795 -5.4464355 -5.219806 0.8993436 5.7565074 2.6602368 -3.011975 0.5512769 1.3146927 8.869312 -5.977098 1.2616218 3.9240787 3.5444236 0.16678508 -2.26625 2.2308667 0.0028237104 -0.12994683 0.1739865 0.23522328 4.050702 -1.2281672 -7.04649 -3.9534883 -1.3371632 4.0334997 -2.8141649 -0.32830587 1.2827854 7.7668943 -6.7286897 -0.4347162 -7.1104226 -1.6769563 3.1660748 -2.268851 -1.7368622 3.4343412 5.3417306 7.1878557 9.358798 1.5938301 -5.3124075 -2.0520866 5.0198317 -12.504257 9.029808 9.0618515 -3.9404671 5.4286113 8.744419 -2.9723563 -6.0426707 3.3981764 9.080315 -1.0828985 4.0924954 2.1374795 12.207705 4.007985 -2.2635598 0.15849634 0.09411517 7.762781 8.466688 -9.974143 -3.6022189 8.1824045 -5.7313733 1.5308837 1.8151535 0.05966809 -9.794339 1.2524563 -2.84937 0.5182319 6.9930024 7.3587904 11.558262 -4.3772197 -12.163353 4.387553 -3.4650545 -6.473885 3.4387972 -3.0475872 8.242565 6.636171 -6.381246 3.7390373 0.077221945 8.457594 1.0009764 0.95246255 -1.5467823 -0.5552011 9.685305 6.7099566 -5.6385493 -6.1532607 2.5582144 1.0233828 -9.183053 1.5938091 6.549726 1.3022593 -3.6891747 -0.7412849 4.30026 7.0447564 5.0805864 10.284242 0.8541352 -1.6700125 -1.6169883 4.371567 4.851218 4.480597 3.1492753 0.45391023 -2.9837532 -1.5125576 3.729294 4.6056595 2.5613787 -2.910357 0.77929604 -1.454612 2.103061 1.5561738 0.37992832 0.36885777 3.6611974 -7.140773 2.5360641 -0.20501712 -4.0938535 -5.871664 2.9244921 -3.0716362 -0.21752796 3.3849907 -4.0561757 5.89024 -12.312735 -0.3195018 -4.6066175 1.6962616 -5.8249784 2.381164 2.3892896 0.421313 -2.0432265 -3.7203305 1.9715805 -0.2453179 9.003298 -1.7387527 -4.6267242 -3.6727085 -1.187688 -2.0820715 -0.42391112 -2.2155654 4.450882 0.35644245 -0.53564703 -0.0633756 -3.4724162 2.7622218 8.665443 1.686502 -3.6288674 3.0489771 1.4685895 -1.8268337 9.125484 -4.6426444 -5.7613697 -3.3995543 1.9836223 -6.0045586 -2.2006466 -2.2509184 1.8042266 1.6743798 4.144763 -3.9958947 7.434869 -3.0161738 -3.1400828 -0.66656154 2.652626 3.1082435 3.796724 7.3435264 -0.8135211 -2.7072942 2.1862912 -4.066093 -7.3773375 0.8767504 -1.2730238 -0.13595718 6.6953616 0.13800064 -1.4377933 -2.1651967 7.9071646 2.8841515 6.188712 0.072215006 8.738181 -1.6436129 0.46543977 -8.079291 4.2860994 -0.95658934 4.238372 4.826501	6-oxoprostaglandin E1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 6-oxoprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-oxoprostaglandin E1.
75891	-0.91203177 1.0841535 -0.39182422 -1.3627622 0.52268845 -0.99407613 -0.42245805 1.2709774 -1.0584257 0.75956655 0.7340249 -1.2487204 0.6990167 -0.8375697 0.15148032 -1.3527339 0.7380328 -0.66833276 -2.7575603 1.5093338 -1.3723922 -2.2609272 -1.3608428 -2.792236 -0.77242714 1.0327176 1.512468 1.371101 -1.3868614 -3.0038092 -0.41251948 -1.1406754 0.39294228 3.0402656 0.7343337 2.5848353 -0.119582504 3.0555434 0.17323186 1.976043 -1.4381654 0.1954317 -0.12989844 -0.38701352 -2.3154402 0.032266393 0.6052836 0.39897922 -0.30578944 2.3229685 1.280274 0.647785 1.1943086 1.7867434 1.1086614 -0.36482283 1.3299583 0.59346 0.08847424 -1.1445564 0.56166923 -1.0115049 2.1111536 1.9454913 -0.84678066 0.15408638 0.9431543 0.026067197 0.37936205 0.19456995 0.7332269 1.7055703 -1.8056302 0.45357424 -0.6520331 -0.6977042 -1.2771323 0.25362098 0.8199791 1.4065369 -1.3603337 -1.5543559 -0.840606 1.9076134 0.7634755 -1.282007 -0.6445982 0.70349395 1.9472902 -0.2543103 -0.9062466 0.9750163 0.7419751 2.045404 0.6204279 0.46747035 0.3569252 -0.502959 -0.1167019 0.45778424 0.52361286 -0.18029794 -1.5458208 -0.9771584 -0.9177621 0.32867536 -1.0497569 -0.5586682 0.29115304 1.8598033 -1.256332 -0.8857651 -2.3014703 -0.591102 0.24916887 -0.86231315 0.7637453 1.4692166 -0.8046951 2.059088 0.93473744 0.3113258 -0.93804616 -0.4773284 0.5682187 -1.9072368 2.1019974 1.1409883 -0.294363 1.9183675 2.0044754 -0.4203809 -1.7295276 1.5922785 1.243859 -0.46336752 -0.7966847 -0.008127168 4.6661787 1.1312588 -0.82047755 -0.49413532 0.13464299 1.7427866 2.1601317 -4.034261 -1.4251547 2.026714 -2.271789 1.1271878 0.46397573 -0.42796686 -2.1527038 1.4138564 -0.0793512 -0.3174569 2.5914018 1.5782351 2.877994 -1.2628006 -3.3227339 -0.06881587 -1.514995 -1.5822303 1.5768455 -1.0459204 2.483545 2.1564512 -1.8717781 0.22946876 0.23567972 0.91014147 1.1699421 0.2645557 -0.1837751 -0.27134836 3.1339447 2.3689885 -2.602069 -2.5198724 1.458834 -1.1390703 -1.2530142 1.2939147 2.1109674 0.9775082 -1.0741986 0.16975164 0.28524768 1.3252559 2.0953681 1.9017588 -0.25091013 -0.38293353 -0.46546534 0.17421041 1.3508434 1.2408522 1.1075007 -0.63462406 -1.538188 -0.63618165 1.175513 2.3776681 -1.4738662 -0.9921264 0.6762368 1.0000167 0.733244 1.113616 -0.0075225085 1.0009438 0.53166306 -1.7202866 1.9952229 0.08941576 -2.2548428 -0.50771594 1.4354599 -0.0007163435 0.0052814037 1.2214025 -1.8528867 1.7034578 -2.565859 0.01876542 0.033408396 2.1022804 -0.889457 0.8816907 -0.7992679 0.48988935 -2.0870552 -1.3089261 0.6024398 0.6368127 1.292376 0.18684141 -0.43134585 0.03898327 0.60043347 0.9866803 0.4877573 -0.26386628 0.85990274 -1.3442693 0.38678035 -0.46293843 -1.2487278 0.70700157 2.397293 0.4592229 -0.017588437 0.29880407 -1.0707337 -0.9049836 2.226904 -1.509596 -0.5577574 -1.2307576 0.98208886 -1.7911038 -0.9745058 -0.96270406 -0.23003954 0.66795444 1.4929135 -0.34862286 1.9481441 -0.95739204 -0.59680337 0.18450695 1.929527 1.3259481 1.4240532 -0.09620266 -0.6940059 -0.42235172 -0.28597265 -0.25069848 -2.1528482 -0.059255686 0.34110954 0.042611703 2.4417365 -0.42425534 0.37253588 0.49903643 2.0671268 -0.29374892 3.5414 -0.6950988 1.9338195 -0.6831167 -0.40835625 -2.6368616 0.16339171 0.3680634 1.9587042 1.663806	N-methyl-beta-alanine is a beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a methylamino group. It is a beta-amino acid and a secondary amino compound. It derives from a beta-alanine.
86289730	0.14945042 6.6982555 -1.034994 -3.5819583 -1.0503469 -12.041727 -5.0275664 3.1752377 0.2730158 3.0313044 4.7709627 -4.97977 0.42516726 7.426712 3.795274 -0.5185094 5.6057363 0.1462281 -16.460573 8.237459 -5.888286 -7.7638726 -2.5134041 -8.055382 -5.6743155 -0.5631372 0.7552199 12.423032 -2.6484303 -6.629624 -0.87285876 -2.8214617 1.027856 5.8988 10.819059 4.4526496 0.4271119 7.80091 -1.6630077 2.3089418 -3.946537 2.5530229 0.28330904 -3.7047875 -4.2660527 -2.7908401 3.3596046 0.3265363 0.008929014 8.082765 7.779636 -1.6029207 5.2501183 2.1594713 3.926749 -3.321461 -3.1547964 0.35209993 -3.9390829 -1.0441754 -0.73334956 -2.8795624 0.18038017 8.19589 -4.753737 2.694064 1.1524136 2.7870917 3.1886704 -4.076626 0.15296063 5.7856827 -8.205144 2.4478526 -2.1850512 -1.652017 -12.192903 9.288492 4.9854965 10.377163 -5.555394 -2.9022653 0.3479261 5.5431547 -0.15211418 -4.7330155 1.243094 -1.5214442 9.55643 -4.0536666 -2.302501 -2.1279016 1.1086922 2.8206365 -1.7996812 -0.16656506 1.111464 -1.2883545 -4.4743056 -2.5037768 1.4998057 -3.1227808 -7.896849 -4.059795 4.7231555 2.7206066 -1.1630381 -6.9256926 -0.3861894 5.3163195 -3.4792268 -4.0124807 -5.034057 -1.6896591 8.964445 -5.6867647 1.0435867 5.837045 5.7340565 8.013271 6.2153444 -0.43073303 -5.601568 -1.8319016 7.6044083 -15.1279125 11.999748 8.569676 -5.7484303 4.7491317 7.0959454 -1.7844889 -12.704397 8.361313 12.085328 2.6452477 -0.119205 -4.847146 8.456136 11.195621 -4.299192 -0.36056215 -1.1131126 4.7695336 13.808583 -10.097916 -4.4468546 8.189663 -9.457441 2.4541674 5.902968 -0.109517485 -13.484277 2.8654642 0.28331742 1.3019078 8.50794 4.421842 10.179075 -8.71108 -10.304616 1.9595679 -4.3829074 -4.438527 3.3281782 -4.5420165 14.441303 9.067901 -7.488863 -1.4302115 1.0940653 6.0099487 4.0839944 0.92820084 0.61612403 -2.742688 8.278506 5.8206244 -5.572113 -4.027998 5.160412 -1.5189123 -7.6895595 -0.066619426 5.7242885 -0.8449834 -6.686383 -0.18062261 0.24247003 1.8882262 9.098081 4.355526 1.3148627 -1.7485149 -1.7969466 2.3631644 6.619476 0.51089764 1.1535611 1.3884232 -0.57167494 -4.640561 4.7712917 6.4767065 2.0409372 0.642086 2.5219646 -2.094149 5.0977445 4.3564367 -0.47883946 2.977439 -1.9058067 -3.947366 3.7240815 2.6278284 -1.7639974 -0.9695153 1.5029871 -3.7765791 -0.16384889 -1.5708939 -6.0775175 2.1641455 -10.039638 -0.65906656 -3.874372 0.9352164 2.371723 1.2073134 3.4672184 6.181526 1.1551498 -1.4577353 -1.5566185 -0.27068797 5.612619 -1.0805914 -5.4196086 -3.7686567 -1.726747 -2.7245564 -2.504555 -0.028154373 2.305263 -1.4351081 0.599603 -0.82145154 -5.138115 1.3550102 6.118545 4.449887 -0.9639724 0.7280469 -1.8783067 1.9695681 5.259695 -9.401261 0.16544239 -1.5405399 -2.711424 -2.9101865 -5.3100286 -0.57236385 -3.2430253 -0.2521012 3.460456 0.29767403 4.6506605 -0.00035257638 1.0866822 -2.7813418 1.9409575 6.3710766 10.367188 2.1276522 2.1994796 -0.27853948 0.41413796 -1.6422937 -6.505204 -4.650707 -2.7472436 5.283492 3.4239664 -4.821418 0.1988989 -4.017648 6.9181495 0.49534255 3.8258905 -1.6261297 10.810614 -4.6023264 0.9204676 -8.614531 0.0016608387 -1.0655341 2.725641 5.2922254	Icas#7 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,6R)-6-hydroxyhept-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#7 and a (2E,6R)-6-hydroxyhept-2-enoic acid.
5460792	-0.85693514 1.7012426 0.2008479 -1.9648618 -2.238632 -3.859388 -0.2191562 0.30212098 -1.2171246 0.08054689 2.4509177 -3.3566191 -0.12162617 -0.41838962 -0.7252786 -0.45404616 -1.8212148 -0.41741714 -3.5380254 1.4653959 -3.4473794 -2.7743247 -1.5609763 -2.387575 -1.4940565 1.0877621 0.72525424 1.167987 -0.46399757 -1.7297115 0.7637644 -2.4332592 -0.26073146 2.642966 2.2534585 2.3035448 -0.77971417 1.0804871 0.18544033 2.6837845 -1.4346771 -1.1875871 -1.5711409 -0.77918327 -1.9946632 0.79847175 0.8732173 0.946121 -1.2227081 2.5037818 3.2312272 0.49728277 0.43617445 1.4285189 1.3381052 0.33975714 1.6596805 1.1508462 -0.44403914 -1.1803058 -0.1607022 -2.5624902 1.7891024 2.901215 -2.1089153 0.9829141 2.3558097 0.8607962 -0.18049715 0.3136029 0.4141487 2.6303217 -1.803641 -1.2514858 -1.1570152 -0.37125862 -2.2293527 0.4723454 0.08950141 3.0139945 -1.768601 -0.9730513 -0.20734893 2.4326603 1.2830886 -2.9240272 0.36846504 1.3952639 1.9776068 1.0659362 -0.6185666 -1.2117399 -0.45226753 0.9963803 -1.1197705 2.3662484 -0.15512626 0.61115694 -1.9162738 -0.38140115 1.254437 -0.25951222 -1.6146055 -1.5409578 0.5043665 -1.4299058 -2.116624 1.0009774 -0.9104084 0.39701807 -0.46947798 -3.0361824 -1.7373892 0.33151957 1.2734054 -0.49694976 -0.1947835 1.8244958 1.5971717 1.3943532 0.6120436 0.7203628 -2.2549582 -0.2197732 0.29154533 -1.8058294 3.292985 3.3377075 -1.3570285 -0.8759555 2.2115326 0.8573972 -2.4855216 0.57762545 2.1283658 -0.34804273 -0.32502362 0.0018508732 4.6573153 -0.57467866 -0.909064 -0.5673748 0.21267432 2.4828112 3.1110022 -3.4744797 -0.17896843 1.355223 -0.47575468 0.21989273 -0.33480752 0.06589818 -4.0510874 0.94645643 1.6382939 0.12185468 2.5495033 1.5137272 1.4312829 -0.82975 -1.8166481 0.8109101 -0.04643716 -1.9340714 0.21570446 -2.0029125 3.5325701 1.098866 -1.4942101 0.64499253 -0.9602629 2.7501009 0.85415834 -0.4467457 -0.8914026 -0.58817303 3.9137952 2.846646 -2.141222 -3.7894936 1.1240844 -0.62783545 -2.6421342 0.9935027 1.7845588 0.44161612 -1.3376714 0.45268312 1.8483034 2.0438814 2.0683556 3.0908134 0.6687724 -1.9679046 -0.6459813 0.34711555 1.3450668 0.94206643 0.929743 -0.0541362 -1.1530483 1.4945079 0.67759645 1.4835024 -0.17242274 -0.321351 1.6568879 -0.0048794746 1.5202537 1.1293231 1.7207997 -0.53758633 -0.56396633 0.6499724 0.91156757 1.1671424 -1.9166924 0.08516068 1.997036 -0.16915949 -0.23150183 0.81714225 -0.6046512 1.2015362 -3.152752 -0.37994456 -1.7225459 1.2475102 -2.3382578 2.684819 0.07957636 2.3471704 -1.7805947 -0.28769392 2.5313203 -1.1214871 0.6088897 -0.08651118 -1.0180361 -0.229122 -0.36659425 0.84355116 -0.039641164 -0.18704641 1.2442086 -1.6276585 -1.9941697 -0.19741808 -2.8907616 0.42817086 2.7139764 0.8935698 -0.31290418 2.2469544 -0.23310453 -0.23573391 1.3146559 -1.8294736 1.119321 1.0848451 0.40755117 -1.2927592 -0.15268053 -0.09255543 0.24091756 1.1495951 2.6668801 0.13099477 2.9929054 -1.250178 0.17194337 -0.4002078 -0.5044733 0.89836866 3.3314924 0.20507944 0.26901555 -0.23522551 -1.5231094 -1.2357465 -1.2582724 0.47293475 -0.3170275 1.2524414 2.9779885 -0.4473815 -1.4076021 1.176239 1.869768 0.18375544 3.7173388 -0.8271525 2.0791721 -3.5656805 -1.656312 -3.281152 -1.6940893 -0.5464663 2.316767 0.7635078	D-threoninium is the D-enantiomer of threoninium. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a D-threonine. It is an enantiomer of a L-threoninium.
536431	-0.6702342 0.5201203 -0.43604207 -2.2002172 -1.9928217 -1.4133489 -0.41066074 0.05093369 -0.62051773 0.73035085 1.988828 -2.4432905 0.44058257 0.661267 -0.17251468 -0.5331575 -0.24516515 -1.0786533 -3.334326 0.7102647 -1.7976336 -1.7125332 -0.8613604 -2.447533 -1.6782067 -0.6664293 0.2535642 4.6572905 -1.2187037 -2.052045 0.23595846 -1.1271913 -0.92623866 1.473079 2.0333793 2.1787913 -0.24563909 1.4124194 -0.86485654 1.0013235 -0.006079048 0.7880577 -0.6161382 -2.1042814 -2.001626 -0.6656197 1.3068817 -0.46683967 0.6668052 2.16201 2.3329124 -0.3191513 0.92126846 1.2711136 1.4130565 -0.40034968 0.98134434 -0.72784585 -0.63072693 -1.385359 -0.98830855 -2.4919097 1.4257716 3.5605583 -1.5650463 1.2235936 1.6914383 0.038921386 0.9034387 0.5945311 0.21830845 2.603825 -3.1812546 -0.027563572 -1.5037615 -0.0006811619 -2.831742 2.115158 1.0476155 2.0776994 -1.4306875 0.1647496 -0.7906524 0.97427094 0.68170935 -1.7007825 0.44682926 0.6353149 4.2046003 -0.6563842 -1.9154341 -0.66586334 0.7800932 1.5305922 -0.55181974 2.157557 1.1976049 0.35536873 0.16416398 -0.184283 1.143647 -1.2169651 -1.0794989 -1.5187252 -1.7476915 -0.51185644 -1.3710823 -1.1165657 -0.6655443 2.038432 -0.99412143 -2.1971624 -3.4538887 0.012192026 -0.05787901 -0.22410494 0.35897616 1.7595379 -0.3199053 2.0540786 0.86978126 0.21296883 -0.16879627 0.4776943 0.018973641 -3.3042674 3.8706887 2.7529988 0.340571 1.1818362 3.408289 -0.3845675 -3.6206179 2.5531116 1.3052865 0.46341658 -0.7805783 1.5284548 4.5920234 1.182527 -1.8160905 0.13926941 -2.4575741 0.47421056 2.0146394 -5.5725307 -0.7832029 1.4837191 -1.4843078 0.31242174 -0.6695628 -0.57929546 -3.1587417 1.3593493 1.1598989 -0.67640024 0.8611543 2.1233258 2.5405612 -1.6624645 -2.436586 0.33118802 -0.8925764 -2.9924564 -1.0102166 -0.72063375 2.6339982 2.1584501 -1.8975607 1.1054461 0.89640254 2.66501 0.49705815 1.357965 -1.1550612 -1.8515035 2.8533514 2.5752807 -2.289096 -2.718864 1.0209994 0.2633624 -1.539285 0.5259912 1.24436 0.9553015 -1.5482436 2.2060502 -0.48427796 1.188845 1.5867517 2.7831268 0.9763444 -1.9071226 0.9709216 -1.6294668 1.0955213 1.1322554 0.10230684 0.5150254 -1.5966513 0.24538107 0.39394218 1.8362266 -0.0718946 0.43508798 0.92994595 0.24164397 0.49900797 0.8546267 -0.3698215 -1.5503685 -0.4280012 -0.53528035 -0.1639405 0.9631553 -0.5637063 0.5966919 1.5254276 1.061598 -0.2125231 1.1484759 -1.971623 0.59314597 -2.9787989 1.6378903 -0.002987206 1.3505077 -1.3856181 0.90633404 1.9877086 1.9420577 -1.6753383 -2.0117483 1.5511603 0.25329345 1.1363465 -0.47971 -1.3956388 -0.6531407 -0.19463652 2.4016895 1.069035 -0.07265555 0.6789626 -0.31846085 -0.06927289 0.19605923 -1.0872872 -0.47455245 0.963622 -0.008711617 0.6557085 -0.7498149 -0.693179 -0.8077221 0.13131474 -0.08548586 0.35280576 0.65288657 0.4556002 -0.8066736 -0.42156574 0.20550625 1.1058309 1.6282313 0.06656346 0.26939094 0.29251966 -0.86884326 -0.3609045 -1.5302247 0.8632401 1.40098 3.1313171 0.4414084 0.08515692 -0.6145139 0.16789508 -0.27294597 -2.6191673 0.6867813 -1.4507309 1.0141042 1.707297 0.015517533 0.26180053 -0.7180295 1.3990558 0.30081642 2.7070312 0.8337071 2.2326763 -2.6393888 -0.12130141 -3.2504315 -1.0094535 0.8621129 0.43648374 1.287935	1-isopropoxyacetone is a methyl ketone that is acetone substituted by an isopropoxy group at position 1. It has a role as a metabolite. It is a methyl ketone and an ether.
182378	-1.7018156 5.173786 -0.47960347 -1.0166593 1.3267606 -10.574885 -3.9664154 3.3964953 3.7583528 3.285691 1.7994487 -6.471498 -3.8659768 5.970823 2.8103611 -2.123233 3.2328718 -2.1499765 -12.834149 6.204876 -3.76234 -5.4393706 -5.8161335 -4.111338 -1.7917769 0.54894024 -0.12502688 3.2793589 -0.81113786 -5.9531574 1.068441 -0.87359345 2.8773813 4.557258 5.9395776 1.7816691 0.76036865 4.399074 1.1672229 0.030034872 -5.087614 2.7139556 0.53667676 -0.4955697 -3.1526442 0.5396623 2.2135277 1.0738974 -1.4193046 7.0640273 5.1097794 -1.3166786 3.834756 1.9228691 4.0159397 -1.2255896 -3.2593951 -0.96502817 -2.091118 -1.681953 1.9901841 -3.659367 1.1616635 1.0179279 -4.110185 0.83287954 1.3474327 2.593221 -1.0101582 -1.3461103 1.8468281 2.2645636 -3.8283947 1.2877481 -1.5758822 -2.4231448 -6.61891 4.39989 2.5690513 3.3812897 -1.6510787 -4.768032 -1.0963973 2.3306062 1.0574375 -1.4411054 3.8223681 2.3279977 4.1697254 -2.9742928 -0.7453701 -2.397135 1.0229509 1.4695038 -0.15090224 -1.0708109 2.8177128 -0.5050903 -2.877162 -1.0937773 0.6269182 -0.8612162 -7.477196 -0.13251127 5.385446 0.9497707 1.0663962 0.14298865 0.48666957 3.7162182 -2.6804776 0.6330808 0.6351363 -2.1832628 7.393825 -4.015403 0.64744735 2.1081877 4.352211 5.9511256 4.9763737 -1.0638924 -6.0262976 -1.4183908 3.7191157 -7.26754 8.71164 5.0669055 -3.1678212 4.7885065 2.420501 2.9048636 -7.365438 6.9188013 10.971779 2.3823755 2.3306625 -1.6533133 7.7350082 8.061217 -2.293167 -0.49316588 2.9766738 2.259914 12.078454 -4.7814407 -4.548531 8.213318 -7.119491 2.0887828 6.8363776 -0.92691195 -7.719318 1.3307539 -0.83274287 2.051803 8.5800295 3.712685 7.278374 -4.0444036 -6.3686023 -1.8006053 -5.916156 -1.3884056 4.0830564 -4.689044 14.710043 3.7271693 -4.7856593 -0.75349164 2.6047292 0.7603872 6.693824 -2.4534647 0.9717752 0.24640013 6.3900704 4.0590973 -1.4156201 1.4504778 0.048383445 -0.6357956 -4.971887 -1.1857262 3.0406187 -2.0443306 -1.2948799 -2.9471197 -0.060989294 -1.0685023 6.582841 -0.12300659 0.18261519 2.0130646 -3.1375074 2.7308142 1.019398 -0.44050524 0.64540184 0.15454718 0.6817837 -3.6300552 0.93294495 5.888088 1.7094747 0.97462857 1.7809098 -3.2977238 2.9654303 4.3250656 0.52457595 2.735371 -1.6027749 0.71999484 1.2687005 3.2097712 -1.9237235 1.9500468 1.6975601 -4.7815056 -0.04927744 -4.7470036 -4.0527406 2.2179656 -4.5111804 -3.2804737 -2.8471935 -0.6619065 2.2103438 -1.244642 1.2678832 4.290376 0.1693483 1.3027817 -2.613588 -0.029215872 3.0041313 1.3599954 -4.4106383 -2.5214415 -0.4073675 -4.4971724 -4.7415385 0.56564575 2.1467307 -1.2765541 3.1099267 -1.5948782 -3.8640134 -0.19406465 4.8495684 4.5957303 0.80007184 1.8585055 1.2300906 3.6447835 1.3038745 -7.7257667 -2.6183581 -2.1321356 -2.9280007 -3.1138005 -1.2521006 1.353363 -2.4693308 -2.5805964 3.0546882 1.7704191 2.7308886 1.1767325 1.2029511 0.94223064 1.6662259 3.5087497 9.338936 3.726407 1.5818043 -1.1189251 0.09574199 1.9569434 -0.9502983 -3.0841236 -0.35745358 1.2115533 4.5473137 -5.2640257 -1.9778917 -2.5643754 4.9548626 2.07787 2.7974904 -2.5923762 8.922803 -2.6868367 1.7746024 -7.3556414 0.3642519 -0.7136426 3.9279482 3.62092	Clitidine is a pyridine nucleoside comprising 4-imino-1,4-dihydro-3-pyridinecarboxylic acid as the nucleobase having the beta-ribofuranosyl moiety attached at position 1. A toxin produced by poisonous mushrooms. It has a role as a toxin and a fungal metabolite. It is a pyridine nucleoside, an imine and a pyridinemonocarboxylic acid. It derives from a D-ribosylnicotinic acid.
22842041	-2.035369 2.92942 0.7613897 -1.5768288 -0.86352134 -6.897353 -0.51943254 -0.058742605 3.3057027 1.7266266 -0.22909519 -2.0351517 -1.6586405 1.648035 2.0903022 -1.4941334 2.3739352 -2.5783563 -8.142981 4.1631107 -2.0774074 -6.2001324 -3.6554112 -2.892148 -2.6259918 0.18449655 1.4122524 3.0454278 0.19442827 -3.6523573 0.7397483 -1.421683 1.9441063 3.587923 5.1935806 1.6344995 -1.1613147 3.3791194 1.8211354 0.835543 -2.9970722 2.0411224 0.5495246 -0.5832614 -0.8998959 -0.9882266 0.28023517 1.9426198 -0.754656 7.4753695 3.8413641 -1.3394513 4.005251 1.224777 4.741024 -0.18956025 -1.4009472 2.067649 -1.1039749 -1.1414515 1.7536111 -2.9004898 0.3117879 1.93944 -2.5802934 1.2867285 1.9005958 2.357529 -0.86690617 -1.8404174 0.47320592 2.6155975 -4.4213943 0.79769194 -1.0327474 -2.0434806 -5.8163958 4.288567 0.31352705 1.8139069 -3.127628 -2.6876583 -1.409689 1.8981668 2.2399404 -1.8075016 3.1928241 -0.22796595 4.3577185 -1.6402894 -0.83388996 -0.073290445 0.054681003 2.2065663 -0.338207 -0.9309932 3.436608 1.1880726 -1.3769174 -1.849004 3.3235943 -1.1219321 -5.339076 -0.8554697 3.2921796 0.23083103 -0.35757884 -0.21559653 0.3122946 2.3300383 -2.966094 1.2131759 -0.02988796 -0.9400395 5.0039134 -3.998737 -0.6106818 1.8081274 3.488258 4.156707 2.7419531 0.26249743 -3.863384 -1.3666654 2.947234 -6.474934 7.1612744 3.9654613 -3.9604146 3.1579888 1.709517 2.69774 -5.354379 5.870516 7.874064 1.912704 1.1571834 -1.2606704 7.570031 5.925128 -2.1297686 0.12201225 0.48945493 2.0870101 8.006749 -4.686771 -3.314895 5.4986725 -4.96471 0.4451155 3.4903119 0.31398487 -5.757867 2.3071036 0.18495466 0.59111506 6.6967125 2.9486508 6.4124546 -2.744436 -6.681648 0.3630258 -2.7262897 -1.4077685 1.9460188 -1.9065957 10.110392 3.2054427 -5.2776556 -0.01643785 1.9782833 3.8737326 3.7032857 -0.33403653 -0.4972201 -1.0114235 4.744953 5.346017 -1.2494173 -0.25052106 -2.1798794 0.06117683 -4.315357 0.5599232 0.22757669 -1.2355096 -1.1674078 -0.9782223 0.72691345 0.1915493 3.3674223 1.7034113 0.80212575 1.334721 0.12941262 1.7747629 2.3399804 0.20627317 1.3487188 0.6148961 -0.4362901 -2.0483706 1.3698704 4.854133 0.44861674 -0.15465955 0.5114963 -0.3347252 0.73862565 3.3061278 0.8195958 0.83354634 -1.4453055 -2.1203783 -0.45102832 2.8537524 -2.5288517 0.8001974 2.059084 -1.3938738 0.3743127 -0.7301614 -1.425782 3.2401984 -1.883992 -2.1151242 -1.9845138 0.86278814 0.6836407 0.9120238 0.46652263 1.9165092 0.9378503 -0.36310577 -0.5398381 0.40395817 2.376136 0.38875604 -4.4468827 -2.1535044 -0.6485637 -0.83804417 -1.9753451 -0.6093111 2.3707767 -0.3779343 0.72229147 -1.827225 -2.0487328 -1.2651964 2.5008793 1.9192656 -1.0478503 1.994889 1.6886549 2.1892374 1.5061085 -4.430775 -1.547996 0.09575522 -2.859788 -3.0708513 -0.14226401 0.26738667 -0.8976518 -1.2534804 1.9427518 2.1520052 3.1429677 -0.89119595 0.18856634 -0.04950645 0.7319951 2.9836335 5.3057528 3.3129027 0.22521633 -0.20622388 2.5553799 2.1405537 -2.7648618 -0.5161542 0.92192435 1.5051777 4.117577 -4.102539 -2.1902242 -0.82205415 4.806085 1.3529844 2.6230726 -2.253769 6.870223 -0.89064765 1.1565583 -6.8104258 1.0532405 -1.379829 3.0573003 2.4899685	2-acetamidoglucal is a glycal derivative that is 1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol substituted by an acetylamino group at position 2. It has a role as a metabolite. It is a glycal derivative and a member of acetamides.
439711	2.490403 1.1104239 -0.27148286 -0.8852851 -2.766684 -0.6488183 -0.40855137 -0.63805526 2.3078263 3.0270832 3.777315 -2.7118962 -2.2188907 4.7042427 1.5590377 0.48126543 6.858608 -1.6189674 -4.050411 1.9698343 -0.73116195 -5.782564 -3.4422638 0.98625696 -3.404316 1.5617592 0.3382047 5.7346725 0.26576912 -3.5686147 1.3550651 0.8672562 -1.2074928 3.1835945 5.062466 -0.4901507 -1.0800577 2.457616 -2.5149887 -0.75520986 -3.274204 2.482858 6.357697 -1.9886675 -1.0056264 0.10160333 -0.28944522 0.16545607 -0.6980705 2.4086995 2.3186193 -3.2252512 1.9660999 -0.32176116 1.2403231 4.7282095 -0.5313435 4.3806896 -1.0014093 -0.3065369 3.6956677 -2.5458274 -1.0825516 6.749922 -2.287829 -2.3033416 1.4069912 2.2246048 -0.0051261783 -2.5076482 -3.0614989 0.05085106 -4.00784 -0.15878616 2.4622464 -1.5832165 0.19518492 4.251574 1.8223464 2.2592907 -1.5668197 -0.54109335 -0.7102074 3.9585435 0.86006445 -2.344744 1.2787687 -2.7223775 4.4064026 -1.3281409 2.5286925 -0.50486076 -1.9233172 0.8912737 -0.27781767 2.6577222 0.06650148 1.7830205 -2.9644141 -1.8663579 1.5366151 -4.5307865 -2.6214142 0.9484081 2.916922 3.0994825 -3.1210394 -3.757844 -1.9093924 4.400231 -3.9171154 3.1832201 1.9168316 -1.0770692 3.7742574 -3.3353531 -0.18269277 -0.5944674 2.450275 4.1245995 1.1185845 2.3475845 -1.5226582 -0.5053163 4.0135508 -5.152943 3.750205 0.7628634 -1.8908464 4.0207624 0.23005864 0.57557017 -4.6682262 1.6945 4.1988864 1.8662618 1.7611774 1.2329396 4.713562 3.6145263 -2.7111437 0.025748558 0.64100075 1.4386959 0.9034889 -3.132217 -4.4977894 2.907104 -1.8182261 -0.60378516 -2.540513 -0.592009 -2.8139596 1.2064564 2.3204327 -0.5283552 1.7920246 2.440293 3.5720298 -2.1139817 -2.334392 0.5157842 -2.4492326 -0.8399591 -5.418895 0.74334985 5.463179 1.8990959 -4.0319877 -2.133617 1.3082135 3.292191 0.33850414 0.52909106 -1.7094741 -1.2931049 -0.5706404 3.402844 -0.8728451 1.0066458 -2.9530387 1.8649148 -3.2368884 0.26834604 1.5963447 0.2559462 -2.7857783 0.786442 1.1590365 0.39372626 3.3830888 2.0504718 1.119508 -3.1204004 3.1568568 0.5784893 2.600801 -0.64971 1.2658107 1.5646993 1.678794 2.4879558 1.9426885 3.641846 1.4611894 1.3607996 2.456301 0.28799146 1.5432415 2.4194036 0.28224307 -0.4241888 -3.2346418 -3.1852198 1.0484359 0.615262 0.52777314 -0.80533445 0.16952935 1.1813045 2.2496104 -2.4313107 -2.01421 -0.08358895 -0.45020926 -3.7731612 -1.1825337 1.1376832 1.1355128 3.6192229 0.38174647 1.0081799 1.116726 -1.3951831 0.17049198 1.4233918 1.6421978 -0.12205412 -2.085322 -5.052781 -1.7218571 0.54787564 -2.3197372 1.5962409 -3.0963104 -0.84526974 -0.7521585 2.7616777 -1.9842517 -2.4643009 0.49094805 0.29210472 -1.1083163 0.7856336 0.37816054 3.651309 1.9503556 -1.6646848 0.79046226 0.017898792 -3.9667194 0.95678365 -2.6665397 0.11839253 -1.7877891 -2.3282623 1.5737294 -0.2870841 2.7310033 -1.5791132 0.72199076 -1.0427208 -1.6524867 3.9994605 3.3333848 -0.19246712 -1.167339 0.8930397 -1.3702722 -2.3055508 -4.4681664 -1.6092168 -0.35226277 0.41318578 -0.32406253 -2.3297565 -5.122653 -0.076334074 4.47174 2.062785 2.501498 -1.817515 6.5180855 1.7505852 -2.3607917 -5.852449 0.98607576 -1.1172848 1.0028591 2.5470412	(-)-endo-fenchol is a fenchane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 3 and 3 and a hydroxy group at position 2 (the 1S,2S,4R stereoisomer). It has a role as a plant metabolite and a volatile oil component. It is a fenchane monoterpenoid and a carbobicyclic compound.
135510647	0.82286704 8.73428 -3.612063 -4.302039 -1.7777702 -10.287957 -7.4201956 6.7859836 -1.8331097 2.2955163 6.7881145 -10.207487 -0.5336138 7.2342987 -2.6270921 -3.243394 3.2165132 2.8656914 -10.808804 6.179461 -10.774853 -4.0425587 -7.270092 -10.024311 -3.576019 0.14166638 2.0058358 7.7156305 -3.3762395 -7.1247587 -1.204089 -5.1737432 4.866084 9.66949 5.4364357 5.015731 2.3821902 3.413849 -0.35495606 3.397469 -1.6348896 0.42378378 0.3668883 -1.9833723 -6.583685 0.06863943 4.8384414 -1.036454 -1.6869228 2.2459567 9.541908 -0.9765775 3.2298727 6.157439 0.40828586 -3.213136 1.4234059 -5.504469 -7.37049 -0.9270949 1.7042367 0.068744674 1.568606 4.2441645 -4.604136 2.1226227 1.8667421 5.460801 0.4632287 0.7722317 2.5198486 3.5600028 -7.2363033 -3.2190082 -4.718703 -2.2614355 -5.7863703 5.9923744 8.799793 8.888698 -3.8664966 -11.323278 0.7886422 7.337861 0.0694063 -4.3768435 2.7048562 4.7399344 7.98668 -4.9792523 -2.91178 -2.377302 -1.506862 3.3374736 -5.7596416 5.909298 -0.17885628 -5.3111725 -6.3886485 1.8284466 -0.21808499 -3.8817651 -10.551148 -3.8808258 5.441933 -1.6234621 1.5753238 -3.313243 -2.7229817 8.453327 -4.9639626 -4.6316338 -5.476133 -1.8752729 12.727893 -6.3303556 4.9765644 1.9815993 6.4848433 8.512884 4.9211426 -3.881277 -11.554413 -3.8396242 8.584053 -6.1360207 14.357879 8.94168 0.60554415 6.4032097 8.993394 -0.34988183 -14.339788 7.3066754 13.227115 1.352826 2.5363522 -2.7794762 10.123302 7.208216 0.727813 -5.822455 3.6332998 11.051752 11.266181 -3.5369208 -3.811987 10.547833 -6.7667704 0.980263 6.5625973 0.13064928 -14.96784 -1.5889552 -1.5565468 -3.1461842 11.580462 2.4381335 4.073757 -6.9605246 -7.578525 -1.1081585 -12.529458 -5.8321958 3.6293557 -13.234951 14.601464 6.5267305 -6.6864176 -3.0168517 -3.3926623 -2.2891738 8.51694 -3.2707024 4.6461453 -3.8078997 6.2199244 6.4916134 -2.3649426 -1.1202092 8.350032 -1.6796759 -3.9068882 0.43808758 8.552892 -3.9026973 -5.0497704 4.491909 3.030714 2.4381785 14.982813 3.8481355 -0.47331083 -3.8424428 -10.49643 2.3705912 3.046947 -0.66272044 -0.44980818 -1.8967837 -0.3326129 -9.078773 3.6464074 6.885256 2.0818436 3.887707 6.055258 -3.0052218 7.6198535 5.8305235 0.9277008 6.225081 3.2626753 4.7768188 9.349604 3.8409164 -1.9385495 -0.95787346 -4.1864376 -0.8249705 4.7016315 -12.847983 -9.562395 -2.8182569 -13.336512 -3.041298 4.013925 -7.076615 -2.7399604 -1.514244 -3.5746338 6.1702714 -2.6905816 -2.361297 1.1926811 1.8593565 4.515636 0.7347678 3.9461145 0.9476613 6.024144 -10.341075 -7.8324327 -1.3068112 -0.39747477 -5.649268 5.3533096 3.5220337 -5.289834 3.4106755 11.906459 6.8184958 4.713529 4.6202626 -7.262433 3.1836116 7.899348 -10.096183 1.894538 -7.1289983 -0.87644184 -5.308546 -6.6776547 3.3781154 -8.589637 0.640893 -1.6277448 1.9863985 6.340188 2.3532193 0.6239609 1.3464352 3.76915 8.89596 12.488908 -5.7102714 5.0561385 0.48781472 -5.9014444 -3.3200986 -9.549577 -5.80737 -5.015373 3.725898 5.940309 -4.819422 -0.5263015 -1.115691 4.263282 -4.138245 7.174294 -1.5524019 11.98146 -6.4987617 -0.831861 -8.740552 1.0328391 -0.24345776 3.3596516 4.1775994	5,10-methylenetetrahydrofolate(2-) is a tetrahydrofolate and a dicarboxylic acid dianion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5,10-methylenetetrahydrofolic acid.
12275066	-1.3334135 3.2820601 1.1524394 -0.65112495 -1.1642997 -9.863613 0.48325184 -1.8378133 5.132697 1.2864715 -0.5366617 -2.8350294 -3.6019967 3.5569293 1.0078626 -0.1098706 3.18288 -3.3379521 -9.98273 4.959447 -1.6824063 -5.637406 -3.1593735 -2.7579226 -3.7757056 0.41318196 0.88855505 2.8291733 1.0344976 -1.919692 0.5918802 -0.19438666 1.6916969 4.935306 6.7083254 0.5985034 -2.2741222 3.7551162 2.002437 0.7672926 -4.590264 2.0164201 -1.1188669 -0.16416886 -1.0155408 -0.89678407 -0.44273686 1.5493436 -0.6365801 8.639617 3.5662785 -1.2113819 3.834374 0.51967055 6.0683503 1.325907 -1.4396333 2.6720388 -1.5434533 -1.0217799 1.2479693 -3.122104 -0.21612824 3.1286743 -3.0438766 -0.14866918 1.8480241 2.8948064 -0.30225426 -2.6341991 1.103256 2.9671268 -4.1377525 1.6699735 -0.02336187 -3.4781168 -7.8494954 5.2624273 0.25775427 2.3277812 -3.8253474 -4.483023 -2.785285 2.0968926 2.3099718 -1.5159094 2.355701 0.6312932 3.4420238 -1.2683009 -0.7194782 -0.61015415 -0.35840064 2.6030924 -0.55757713 -1.2533758 3.9535863 1.2042481 0.5917581 -2.3942118 3.5120459 -1.5674685 -6.092809 -0.96784806 4.593017 2.1326818 -0.6301023 -0.3690903 -0.021435466 1.9106586 -3.4930575 1.5309583 1.3369677 -0.4542383 5.3661404 -4.110485 -1.1788787 2.3210568 4.237344 2.4040942 4.10222 0.44634914 -4.358828 -2.789191 2.3176064 -8.048469 6.867437 2.914227 -5.377852 3.8564048 0.548387 1.7195395 -4.9423256 6.5652385 9.197671 2.0778563 2.27552 -0.34411395 6.7834144 6.038396 -3.2289438 -0.29610863 1.0025042 1.1245761 9.154004 -3.3083546 -4.008725 5.490402 -4.861802 1.0894413 3.8862276 1.2664145 -4.2471337 1.914326 0.07344542 2.5019338 7.4159355 2.9465473 7.3566513 -3.237738 -8.426624 0.85867834 -2.6330729 -0.80262977 1.8433254 -2.1261137 12.588297 3.9039538 -5.4170227 -0.28361088 3.4756641 4.8758535 3.3046513 0.2225799 -0.35358495 0.6734699 4.8608975 5.034624 -1.2863493 0.2626753 -3.441534 0.6225915 -4.688692 -0.17417338 0.6519239 -2.115182 0.06008984 -2.830523 1.3422924 -0.17227222 2.9646907 2.003353 2.1994128 1.7719084 -0.13636878 2.4926372 2.4518652 0.79247236 1.0015544 0.50384355 -0.02432067 0.20745617 2.1292925 5.6644554 1.8139067 0.248039 -0.19443919 1.5862663 1.0497956 3.886158 0.5677687 -0.26801702 -3.2745602 -1.4024229 -1.2052306 3.3365295 -1.6112952 0.5666919 2.1400309 -2.0405846 -0.2781404 -1.2712302 -0.6982627 4.5188494 -2.2185664 -4.0531764 -2.6568441 1.0903653 1.4022402 0.44471908 1.8495042 2.3401763 0.1353038 0.85703844 -1.2970575 1.3929712 3.9696229 -0.2939814 -4.819608 -2.136206 -2.0871253 -0.7352538 -2.0524387 0.28870213 2.3875859 -0.11632112 1.2195046 -2.226666 -1.5843282 -1.7351699 1.519404 0.79179424 -3.125517 2.2005985 3.524395 4.3889265 0.18106763 -6.0511975 -1.8604904 2.2842555 -3.3121357 -2.4210105 0.7488022 0.7157401 0.30234078 -1.0113367 2.6928532 1.6023544 3.4592152 -0.2765276 0.058000624 -0.28839487 1.3871757 1.7365956 6.0807495 5.457497 -0.28424734 -2.6501863 2.268399 2.2411685 -1.6885794 -1.5178763 -0.49876165 -0.1348322 4.1311736 -3.105764 -1.4742507 -2.4180634 4.809495 1.2260516 2.175126 -2.552445 8.065008 -1.1788732 0.8807517 -6.6207557 -0.14346838 -2.2842374 3.4084551 2.5810866	Methyl beta-D-glucopyranuronate is a methyl D-glucopyranuronate in which the carbon bearing the anomeric hydroxy group has beta configuration. It derives from a beta-D-glucuronic acid.
23297480	0.81800497 7.1737485 -1.0832659 -5.045729 0.7277691 -6.7847548 -6.4655504 5.6649566 -1.2923799 3.3265252 5.535927 -6.125309 -0.60814923 5.6440883 2.1261485 -4.554305 0.0521909 0.6061448 -7.90328 2.9705503 -5.8586235 -3.453628 -2.7258422 -7.1181536 -1.42336 -0.7966686 -0.137461 4.5451527 -0.61320055 -5.901937 -1.5381916 -2.2178814 1.7843603 3.688147 1.9169807 4.0189147 2.6194358 3.2765937 2.3955953 1.7565515 -2.9788594 3.2794409 1.3312023 -2.2092402 -3.1103334 -0.3624838 6.1999307 -2.2968807 -2.1478236 2.1581416 9.262551 -0.0765717 2.620961 5.8133087 0.4285912 -2.171866 -1.4539012 -5.6402106 -5.02243 0.8575897 -0.49563733 -0.15482914 -1.16025 -0.010056707 -2.7318153 2.100056 0.0641558 1.5961441 -0.89568985 2.5377 0.69688153 1.1846558 -4.714034 -2.015184 -4.10113 0.5494747 -5.7802186 3.4852448 5.2529297 5.290997 0.5766853 -6.0669613 2.0841756 0.62189865 -2.6112244 -0.11736557 -1.3957541 1.5903572 3.5264664 -1.8297304 -2.4891608 -4.880368 -0.96714413 1.6009498 -0.24590534 0.7837944 1.2064958 -1.3927157 -6.103589 -0.16094409 -1.9808841 -4.2886496 -5.26563 -1.9947233 2.494614 -0.8123912 0.08713674 -4.0285196 0.9488859 3.2502434 -2.0496342 -3.5102224 -5.4577513 -2.7003536 7.916562 -2.0855134 5.4038687 1.4456093 3.8448334 4.828896 4.689511 -3.9468615 -7.4233766 -3.3643248 7.2355943 -3.8804924 8.954537 4.972912 0.8584555 0.41770843 4.962797 1.4529312 -9.263332 3.4600673 6.6343665 4.309862 -0.51092696 -5.1498346 4.066402 5.662399 -0.61894584 -2.8183882 -1.7421498 5.340063 8.335074 -4.37004 -1.5147743 3.6033776 -5.134619 0.6419877 6.5934887 -2.4743743 -11.358678 -0.5322449 -0.76082945 -1.424567 4.279495 -0.25002965 0.62367654 -6.639914 -0.91877025 -0.7542141 -5.1956644 -2.2790139 4.36714 -7.640686 10.036364 3.534634 -4.148265 -1.2131253 -0.46999973 -3.8552217 7.696207 -1.0691848 4.3638806 -2.730149 3.2001388 0.34832254 0.17153573 0.027523361 7.0875154 -0.62990415 -2.769649 -1.3562909 3.2106094 -1.9810162 -7.776042 3.3894956 -1.3218563 -0.13488911 9.244815 -1.6935086 -2.0454621 -2.150266 -6.992383 -2.7266967 0.496763 -0.84839404 -0.9927612 -2.9854798 -1.1361156 -6.8154387 0.42299378 5.706465 -0.478811 1.1813891 2.6820412 -2.551748 8.778083 4.1583195 -2.3267834 6.3156238 2.954266 5.892987 6.2841763 2.8055573 -3.7056053 1.4107796 -0.49939477 -2.6924617 2.9185634 -9.634249 -7.607779 -1.5290834 -8.955677 -0.3698827 6.763977 -3.6455345 0.8039163 -4.2998776 0.2902509 8.637017 -0.45648992 -3.3127804 -1.5672059 0.7502856 0.49533713 -1.6479814 2.9689426 0.25388306 2.7340856 -5.867656 -3.7444854 0.15935631 -0.025387792 -4.032537 4.1519756 2.9402907 -3.3862543 1.4901426 4.2714524 4.708973 4.2242675 -0.9580479 -4.360245 1.3081121 2.7834532 -4.4726305 2.1731236 -7.8829203 -1.0753018 -2.2239375 -6.3285394 3.7252998 -6.204719 -0.15825512 -3.8158863 1.1867894 1.8022215 3.476634 3.127908 1.1939375 4.3054414 9.171128 9.632171 -5.4503264 6.3347416 2.1961439 -2.1404798 -1.0645798 -4.030798 -6.7559648 -2.1577082 4.331176 2.225488 -2.2607899 4.6750617 -2.5758984 1.359474 -2.9153466 4.210489 1.7293148 4.648916 -3.712993 0.51227 -3.7874057 0.91317385 1.0883238 -0.4800157 3.6063752	Phenazine-1,6-dicarboxylate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of phenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a phenazine-1,6-dicarboxylic acid.
72715793	-2.490993 4.4673753 -6.229409 1.4192104 -2.8627021 -10.373985 -4.1123223 0.35099596 6.1020536 8.71663 2.171234 -3.8456078 -6.664165 16.414417 4.781413 -1.2743359 9.234248 -3.6746814 -24.61024 8.318376 -7.1631117 -17.637152 -9.724689 0.87568855 -6.3423233 2.6344185 -2.6066446 10.9362545 1.7216823 -11.386143 4.2401624 -4.762978 -2.3187935 10.692517 19.03561 -1.189185 -4.487585 11.439045 -6.5362625 -4.980609 -8.622126 6.076771 3.9359102 -6.535151 -3.9081144 -8.504412 0.53294814 2.1464674 3.661641 16.649569 9.032697 -7.813143 13.571499 -1.2231618 9.160217 3.0058937 -6.9697614 3.6518557 -7.0478754 -0.059680685 4.4950542 -2.330558 -1.1722537 14.011494 -4.6413054 -1.2881666 6.0506554 9.302073 2.9890106 -5.807656 -4.359052 2.734859 -13.875747 2.1521893 2.8959029 -6.3381925 -12.118873 12.3006115 3.7016819 8.485507 -8.892909 -1.6623983 3.5826845 8.216054 3.5232341 -6.473562 9.419223 -6.8726306 12.4100485 -7.7343984 -2.835153 4.0901213 0.035460293 -0.30676588 -6.488496 3.0514631 2.1596153 5.4012856 5.4013267 -7.0879817 6.236938 -9.125103 -11.473717 1.1433988 10.962171 6.5423265 -0.6053455 -8.211565 -5.652889 6.362438 -9.87977 -0.07344775 -1.595497 -5.3843894 13.0044775 -7.1491537 2.5661705 3.4475389 9.2773075 5.607358 5.8539176 3.077235 -8.266068 -1.0748837 10.2771635 -20.801327 20.016302 3.1286573 -8.947165 11.158655 7.800133 1.7049997 -15.362617 13.13872 19.836437 4.637089 9.147936 3.2343447 9.639361 15.673362 -4.4026055 -2.934315 -3.792645 2.6708965 10.339494 0.7113994 -4.9750853 12.618073 -14.816763 -0.75388324 3.8888063 -0.021376848 -18.36965 3.7230897 -2.468616 -4.3370066 16.362778 4.9887843 11.869794 -9.560096 -13.0780945 3.6957846 -9.689143 -1.0490202 3.8539577 -2.1406643 19.099459 11.6728735 -14.659808 -3.3992524 7.4089766 14.632965 3.438251 3.2619762 -5.3755164 -5.363391 4.546755 10.109255 -0.49387506 2.5047052 -7.9772654 4.2557077 -8.562845 -2.7240791 1.0132232 -10.34175 -5.3634605 1.9709463 4.997903 0.2945687 4.836843 5.754509 1.2976524 5.9575663 4.47296 0.89956313 4.3062844 -0.1332034 1.1836684 8.206637 2.1225579 -5.40518 4.7847385 13.578483 3.8459344 2.6276639 -0.6758881 -2.532593 -0.24834053 3.8944812 3.1521344 -0.84947217 0.77856505 -7.415279 -1.7008309 7.1946864 3.2953413 2.0090446 -3.8573208 -5.4059653 -1.016052 -8.819597 -0.99244136 5.100003 -5.845968 -10.3261 -9.287814 -1.545059 1.9962703 0.44081593 4.0961857 0.8082486 6.6230125 -1.0837816 -2.9687014 0.6683752 8.836388 -3.3709075 -8.452927 -8.783183 -5.4662185 -2.9631035 -3.7052817 0.47397426 0.8872044 -1.5692935 3.2130723 -1.1723864 -2.5195112 -11.274934 9.19254 3.7348208 -5.391446 10.027682 5.4363914 6.52533 7.0293403 -10.719723 -3.448918 2.0897365 -8.128676 0.2553964 -9.605438 -5.204335 -5.7120714 -1.0381638 2.9312646 -2.046598 9.062721 3.1822155 1.6752311 -8.450216 0.39944145 -0.18545376 8.598254 -0.52260315 -0.25698292 -1.3722159 2.5214863 -1.7859013 -10.305392 -5.575863 0.7174566 8.949321 4.299296 -9.891204 -8.698631 -3.104865 12.624114 5.006451 -3.5928423 -7.547297 18.089743 -2.8277555 -2.0102677 -15.802243 2.4125187 -4.1702156 -1.1134094 8.009125	Narbomycin(1+) is an organic cation that is the conjugate acid of pikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a narbomycin.
119058169	3.2733965 8.026894 3.2933211 -7.642861 2.822091 -8.775017 -0.08207298 8.022232 -5.383066 8.237172 9.849557 -7.1646886 3.0398614 -3.3876123 -0.28679928 -7.502045 3.2553165 2.456016 -15.597672 4.866514 -11.427384 -11.161862 -5.029798 -16.696777 -7.1250086 8.8456745 7.1025996 11.593554 -8.64703 -8.1745825 -1.809265 -4.88363 0.8728221 13.28488 7.6322694 9.651477 -0.26997185 15.480319 -2.8387423 11.197961 -5.967625 -5.7705383 -1.0065181 -4.344059 -14.307571 -0.046676397 2.8606606 1.008652 -3.2941794 7.374098 11.720216 4.49273 7.770858 7.644175 10.080897 -4.013479 5.219718 0.50724095 -0.30517465 -7.111979 2.138925 -11.514714 7.0007954 14.768321 2.4292998 -0.7738266 3.2368383 -0.33489633 3.3294244 1.3596312 -0.48425013 4.741892 -10.986219 7.358927 -0.72182345 0.6055087 -6.464742 2.5398962 2.8236277 2.426678 -8.124436 -5.364237 -1.80001 7.5195117 4.174225 -3.062421 4.0099406 4.8445544 12.959727 -4.7109885 -0.7682966 4.817255 5.858287 4.947782 -0.8837392 0.13681406 7.2176886 -0.3381652 5.5848455 7.4387655 6.965744 7.8942556 -4.1235766 -1.803759 -7.559651 1.4957999 -2.0154138 1.8192207 5.051491 15.244621 -10.854257 -1.3275735 -11.189206 -0.75567794 1.8808498 -0.8485275 -1.8316522 2.774772 3.5853577 10.797298 10.674316 1.178843 -10.07725 -1.5976526 4.0573645 -14.918197 12.248989 11.079629 0.13758062 12.806348 13.707975 -4.8658104 -8.476511 9.30886 10.511817 -2.4589293 2.9953847 3.0954616 19.172915 4.6606517 -5.546509 -1.8894444 1.9409565 10.655768 16.072891 -20.309792 -5.8288107 13.649513 -12.489301 3.3392515 6.088722 -0.6308156 -9.58953 5.5911527 -6.73535 3.0676317 8.996577 13.261634 17.46098 -6.401858 -12.6803 2.23892 -9.6376095 -9.672064 8.0469475 -1.943985 10.830913 10.415099 -11.633501 3.0661118 3.4874747 12.72389 1.591083 0.103519365 -0.88235307 -3.806121 20.585041 10.289716 -12.433203 -12.136195 5.5117655 -2.344859 -6.887617 3.572752 9.434032 5.214493 -3.2221518 -0.32273594 4.795024 7.164906 5.463483 13.457087 0.7972839 -3.6881356 -1.5574074 4.5102715 4.2822194 5.1355205 2.580691 -0.08655692 -9.472818 -5.716292 6.3950076 7.7313113 -2.117044 -3.7289126 2.1480284 1.935609 4.635007 4.798226 0.022350997 1.4928877 4.265263 -7.3405986 3.7061963 3.6190057 -11.174908 1.5172178 11.066202 0.06967965 -2.3183155 7.31396 -6.149093 6.978067 -17.363834 -0.9588534 -4.643505 5.4276037 -5.3153925 4.745208 0.3854053 5.814499 -9.16319 -6.47035 1.2795655 1.6668447 12.284685 -1.2566137 -1.8338035 -0.40444937 3.8818545 3.2633932 3.2582068 -4.1937113 6.219701 0.24589427 2.859618 -4.637408 -4.888145 5.153047 11.431328 2.740347 -0.037786692 1.3649507 -3.1957078 -0.9935105 8.879405 -9.227492 -3.9811847 -3.4472055 2.0982056 -8.3782 -4.5954733 -6.0653987 6.2936635 -0.4715633 7.0022297 -2.8487828 11.40469 -7.5526376 -3.2520375 -1.2568741 7.5944495 3.7153413 6.951452 6.6502604 -7.127939 -6.5390553 3.397479 -3.324809 -5.1818504 -0.6398278 -5.9618397 -0.2986905 11.720357 1.5655347 0.95465386 -0.17636663 8.887272 2.1611822 13.657141 -0.23774122 9.583144 -0.90283924 1.9780316 -13.340419 4.3373837 5.142248 7.825514 6.443419	S-dodecanoyl-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of dodecanoic acid. It has a role as a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a S-dodecanoyl-4'-phosphopantetheine(2-).
25202736	-0.037777763 3.7845669 -2.0039067 -4.9753275 -3.5232694 -7.7901683 -3.325283 2.332854 0.4341947 3.6461022 2.1538746 -3.4409428 0.25426045 -0.55284977 -3.2688012 -4.8332553 2.1428468 0.5738101 -5.022487 3.817822 -2.945973 -7.4415784 -6.6559587 -6.8570776 -2.0698724 1.1672571 3.518562 4.8368597 -2.9870548 -8.244372 -1.3065369 -6.2003946 1.2888378 7.149949 4.4771233 3.4364536 -1.3356755 3.6667829 -0.1612726 6.5542417 -3.8256936 2.684013 4.296415 1.1515052 -5.9785404 -0.014992716 3.115973 -1.1882488 -3.9799824 0.49264804 9.3332 0.0438893 5.5012164 5.696631 3.9051824 -0.9511854 1.9770254 -2.0183828 -1.2479368 -1.6862774 1.6682127 -5.216639 -0.7138194 5.8450856 -4.1832094 3.928251 3.8513732 0.96737576 0.434929 1.3141686 1.9008116 4.848485 -8.120373 -3.7626612 -5.801365 -4.2871127 -9.124176 1.6345034 3.6053207 5.2696667 -4.6786656 -7.342947 -1.1637162 4.2301664 2.041119 0.50730336 2.1434715 6.411676 8.803448 -3.6489203 -5.74249 2.4169893 -0.34918287 7.1032023 -6.121029 2.8223944 5.4337034 -1.3314594 -1.9916459 0.32883507 5.4927435 -5.2058954 -7.2981963 -2.92663 -1.2000859 -2.0598793 -1.6119242 -4.9027843 -2.2474449 7.499683 -1.8735319 -0.503878 -8.56339 -1.993915 4.776314 -1.5942037 3.7367868 1.70123 3.0071528 5.7103233 4.3827677 -4.405316 -4.0900164 -1.9371321 4.46181 -8.352115 11.605524 6.649982 1.80955 5.827076 7.008819 1.5340879 -9.150453 7.715382 10.03689 0.6143977 3.0176232 0.5884181 12.459249 4.730435 -1.5914348 -0.2727156 -1.006316 4.4488163 10.282304 -9.0778 -2.6367402 9.838572 -4.3374395 0.005276993 3.0750897 -0.32775378 -7.961829 -0.45510155 0.4709572 -2.3091407 8.50914 4.8414903 7.8209248 -5.75994 -11.939186 1.9413779 -9.174689 -3.766309 0.68908226 -8.662099 13.411002 5.8744698 -7.5803256 1.4511373 1.4518313 1.9539135 8.284333 3.2436924 -0.76116425 -3.4917245 8.337196 9.874188 -3.0649989 -2.1145716 3.4829242 0.42490914 -5.4569454 -1.0404729 1.4184201 -3.1805558 -3.6256857 5.0723863 -0.028501507 2.4467697 10.999223 5.48876 3.3201106 -0.91433203 -3.9301326 -0.1185981 3.215089 3.7109373 0.9608726 -1.1818167 -6.074893 -6.4746246 1.5192392 8.314427 -0.91882956 -0.8750949 5.002609 -0.7388798 3.7641358 3.5657082 2.8548367 -1.474857 3.2569818 1.0740316 3.51208 3.3408797 -6.9299583 -3.0883257 3.0034227 1.3030064 3.173447 0.84128 -6.200282 2.571478 -11.315075 -1.8305568 2.659807 0.5620661 -7.12103 0.5827647 1.8630426 3.1278017 -3.8147678 -4.206708 1.4369073 2.583992 4.381809 -2.2170565 -1.3296748 0.03474179 2.3087835 -2.8082774 -2.7157242 -2.4798532 2.7604244 -3.88314 4.238881 2.7272596 -2.5801604 -0.3381942 8.275695 4.457831 -3.2454894 -0.5015651 -2.5102835 2.0438259 6.3931932 -3.9591658 0.58437145 -5.6537433 1.094855 -6.6304855 -3.400635 -2.4972687 -1.6403639 -0.1142946 -0.87081933 3.63258 5.737831 -0.8735645 -2.0785134 1.0979575 6.9087462 9.156663 4.653457 0.59031564 -0.11839157 -2.6830769 -4.212101 -2.1910164 -5.8746223 0.15585658 -1.455721 -0.40517825 4.816896 -1.2338829 2.1574883 0.82087135 2.9890304 0.3379851 10.357688 -0.5251331 6.662858 -0.7253378 2.5058792 -10.621477 1.3328674 1.764118 4.618377 5.235825	(7R)-7-(4-carboxylatobutanamido)cephalosporanate is dicarboxylate anion of (7R)-7-(4-carboxybutanamido)cephalosporanic acid. It is a dicarboxylic acid dianion and a cephalosporin carboxylic acid anion. It is a conjugate base of a (7R)-7-(4-carboxybutanamido)cephalosporanic acid.
70680358	2.7935743 7.3598595 2.8993647 -13.636172 1.3417504 -9.294937 -4.628624 8.1498785 -9.434683 4.9652457 9.391067 -13.79534 0.9490794 -3.8649383 -2.3440642 -5.9476247 -2.5021858 6.78069 -15.650303 0.055906378 -10.190101 -6.7444744 -1.2413056 -19.903921 -4.721839 11.54394 2.7197888 13.590347 -8.902929 -8.610882 3.2571378 -8.787153 -2.739576 9.748062 12.53654 10.067989 -8.002896 19.628899 -5.1250024 11.09026 -2.520593 -14.800352 -1.3725102 -3.2454865 -16.151411 -0.7672117 -3.776787 6.0671983 -1.4895983 11.914006 10.985503 6.2189865 9.478178 8.2253065 7.3666 -10.665271 3.5642214 -0.15802754 0.76019865 -6.692105 -3.1062138 -17.474115 4.452917 19.536758 7.7775874 1.3205831 1.2884504 -0.8406436 3.7351835 -4.4080095 -0.6373538 -0.58571494 -8.475346 7.5326543 -4.618641 0.75248826 -3.3411527 9.081479 2.4346101 3.8434947 -11.764458 -1.7582041 0.61300635 12.064493 4.188991 -2.1367474 5.087287 4.2980037 20.255514 -8.798735 3.244123 8.439369 7.602167 -2.0692794 1.3464695 0.6261089 0.54103553 1.9077865 5.4662943 11.964176 8.490485 6.781006 -7.9096184 -1.747526 -11.159414 6.70711 -0.09644738 4.669647 5.2550354 13.435137 -8.961378 5.894522 -13.490665 -3.3312578 2.10836 -2.7294235 -4.184836 7.79267 8.905826 16.240622 17.531536 7.115002 -9.854797 0.9789544 6.53641 -22.923582 12.249169 18.44468 0.29052702 8.842775 18.871105 -9.877253 -6.9104996 6.7203593 10.343076 -5.982758 5.583507 3.7713597 22.241594 -1.4801401 -10.580868 1.4772038 2.2570364 9.148772 17.148949 -24.710608 -8.104438 16.316984 -13.725138 1.0437963 4.030697 -1.8186555 -11.955951 6.427132 -7.522422 3.433086 7.562977 15.958107 22.421406 -2.0455174 -14.849631 3.959301 -8.168069 -12.645204 11.390196 2.2444386 9.891859 13.192791 -6.89976 10.401395 4.132476 15.370307 -2.5923624 0.9485107 -5.1834593 -2.3718834 21.616394 10.529913 -20.948704 -22.55738 2.1773944 2.2962773 -8.10485 3.6542745 11.782528 7.778187 -3.1855266 1.1462189 8.636626 15.655544 5.143801 19.784153 -4.7899685 -2.9297395 0.029349655 2.1472614 2.3307717 10.841771 8.786258 2.151881 -8.06675 -1.0131543 5.5252237 6.057425 3.0842867 -11.855782 1.433532 -0.2756896 1.6929399 0.30695015 -4.7644734 -1.9173 6.8186812 -13.708752 -0.45307708 -0.12250358 -10.247165 -2.5291023 12.649063 -5.8279514 -5.177459 9.059224 -7.2272873 7.224864 -27.516632 3.7321913 -8.417512 1.5712057 -11.288083 13.396599 0.30700815 2.8910544 -9.3070545 -7.1615314 3.2963135 -1.1930202 15.682595 0.7689713 -7.793506 0.4518931 -2.5955167 -4.475903 6.0696015 -4.80059 7.2340517 6.6596403 1.6514921 -4.750626 -7.3026705 12.18247 10.201243 -0.4562428 -1.3173063 4.8587413 2.4593923 -6.924219 10.320529 -9.701678 -10.582465 -5.194565 3.2705436 -8.895619 -1.8919083 -5.400831 8.661021 1.0137442 3.2390325 -8.110834 12.519786 -5.9215107 -7.4263043 -7.064388 -0.04147263 3.5010154 3.1533186 17.307415 -4.9677505 -4.221196 10.777374 -6.6565657 -9.625821 0.83504695 -4.183159 -1.1329255 15.4830675 6.55449 0.35695934 -0.1497277 11.38692 9.381923 13.568189 3.9072773 10.397346 -3.076067 3.6299875 -12.362962 6.620783 -0.07131523 6.3582735 7.071002	N-octadecanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
91854089	-15.806974 22.988647 12.796076 -3.595079 4.5349092 -75.811844 10.8401165 -0.96382415 44.88529 18.405396 2.009589 -16.173738 -29.504234 9.319885 16.968018 -9.271996 18.251846 -37.082016 -86.98095 41.559216 -22.030228 -67.98561 -45.617138 -22.650002 -33.194187 8.091553 17.212822 24.56328 5.51892 -32.949203 8.867565 -9.494935 13.568072 36.34252 59.319786 9.291268 -16.85266 41.98473 14.503693 4.4728327 -37.523586 23.942226 -3.413862 5.0030317 -16.596334 -3.1378343 -1.2280803 24.337067 -5.996612 81.388245 32.784737 -11.186675 39.826366 11.947797 66.001076 -1.293748 -11.153233 40.79419 -11.119061 -9.354093 23.163074 -26.93283 10.115607 20.391708 -30.010313 7.381997 24.038393 11.504933 1.2132562 -26.478481 6.932888 17.938185 -52.948544 15.701903 -3.106814 -21.806454 -72.56863 39.35926 -1.9221907 11.610858 -49.146717 -32.35655 -23.923676 14.446027 25.48469 -15.785343 32.690247 11.362735 36.168476 -12.503647 -10.593598 3.457994 3.9915 26.838928 -12.174664 -12.13714 42.219917 5.5697002 -0.7547518 -14.882096 39.243176 -2.6318064 -55.18401 -5.474115 29.923248 10.682506 -10.591554 -2.8489914 7.2685623 30.220726 -32.327747 19.003227 3.4771378 -4.115617 55.424335 -35.71376 -13.2330265 25.973307 39.729317 30.591734 32.947914 10.517978 -39.466442 -16.857845 31.637272 -76.63992 70.56724 36.03789 -45.706814 38.866333 3.6918693 24.198814 -57.571587 69.313156 81.617294 13.321895 15.682483 -12.023496 72.33866 54.74049 -23.299631 -3.2180424 7.8666153 21.856554 88.0598 -41.899048 -27.343596 68.31616 -48.377018 4.587494 30.056759 14.819212 -40.91078 21.401876 3.5008724 18.452421 69.07036 40.000175 82.12211 -19.423025 -79.138275 1.7466252 -39.57529 -6.4388022 25.287071 -13.4084635 103.5024 37.31448 -48.735184 3.4736676 33.83416 43.85772 35.424393 -5.2542825 -10.750107 -1.9775602 64.518135 58.83852 -17.060614 -12.659832 -35.66754 7.5435796 -40.600887 4.980561 7.9433136 -8.868331 3.5158043 -28.154528 11.659521 -2.5555902 32.799255 20.009136 14.6350355 20.225122 6.1710024 25.917727 8.668039 6.843002 10.878533 9.087039 -8.87865 -12.155795 19.4742 52.790474 15.051977 -5.885832 -1.7624278 0.5548396 -3.859384 26.69068 8.598107 -12.876573 -24.489603 -13.091907 -16.990458 38.606403 -14.771849 -3.3144252 21.937119 -17.364323 -4.1657414 9.074697 -13.228429 36.236088 -18.710627 -30.77258 -39.047756 16.720528 10.595526 24.510168 -3.5793042 8.036189 2.7336588 -1.3812972 -5.274626 10.22002 38.219666 -3.4010603 -54.437035 -26.228086 -6.1594086 -1.0305159 -0.5628006 -16.214005 31.568707 4.5631375 8.048663 -29.772707 -12.254463 -6.608675 15.006604 15.743029 -17.586031 23.3002 17.040678 33.63932 3.4279904 -55.083294 -22.705444 10.483717 -21.190058 -25.018198 5.638189 -8.9682455 8.815412 -14.385368 26.557953 26.138237 41.61093 -13.461369 1.6178648 2.983259 12.884494 7.589883 55.020046 52.096592 -10.612123 -25.609638 32.897423 28.727457 -4.635372 -6.1919136 13.889799 3.3195455 37.343452 -35.4467 -18.1382 -11.88262 44.779827 10.80607 31.543865 -30.448692 70.5879 -9.228942 17.823185 -64.33669 -14.644528 -12.12004 33.8887 19.439646	Nona-N-acetyl-beta-D-glucosamine is an amino nonasaccharide consisting of nine (1->6)-linked N-acetyl-beta-D-glucosamine residues; a synthetic oligosaccharide version of poly(N-acetyl-beta-D-glucosamine) (PNAG). It contains a N-acetyl-beta-D-glucosaminyl group and a [6)-beta-D-GlcpNAc-(1->] residue.
132282492	10.665584 22.831331 8.554016 -13.419888 7.820014 -31.089594 -6.55525 19.726418 5.0699186 17.005077 20.870438 -18.547953 -3.2695265 8.136763 6.1887207 -12.260617 6.307143 2.3687582 -43.965725 14.252971 -26.25756 -25.383066 -21.141083 -27.578362 -22.292875 14.715635 5.116465 26.845753 -12.002659 -19.195084 0.42680323 -5.695061 2.330664 21.195595 30.670704 12.400891 -1.3137707 32.106297 -3.2086847 8.9806 -18.405788 -7.260886 -3.703132 -8.495377 -23.276861 0.66222566 5.936037 2.229032 -4.52602 16.69262 29.106703 -0.7219599 20.37466 12.399793 25.29436 -10.994445 1.968911 0.7027745 -8.668046 -13.633793 4.79628 -19.831274 8.280483 24.43875 1.2489512 -1.5474848 7.414136 2.362373 8.081114 -4.872956 0.57161146 6.654435 -25.57209 13.910581 -3.1563277 1.0739318 -24.36578 15.727892 7.4824176 8.514741 -18.22536 -14.037816 -1.10889 13.229231 5.8773494 -4.2661552 16.028446 9.874229 27.04911 -14.769991 -2.5368302 4.611656 11.549418 1.5715878 -8.9445915 -2.7591007 17.396702 -2.7556303 9.8578 8.418669 16.800297 11.593771 -16.85463 -2.333026 -5.3763304 3.8002934 1.4809551 -2.531505 11.01315 30.243338 -24.469624 1.5098655 -15.904464 -4.111234 21.889421 -4.0574965 -6.0752664 4.4838357 21.859783 21.862823 30.923626 0.46131137 -31.948612 -2.2693577 16.915747 -42.1023 37.50841 25.024174 -6.260591 27.079258 20.413189 -6.628768 -24.3082 25.526512 34.617813 1.1447153 14.617126 1.1808047 38.185143 19.181057 -7.674714 -4.6378517 4.9037876 20.572418 39.08812 -34.565857 -11.650563 40.29014 -31.849134 3.3858273 19.436398 3.185296 -27.951836 3.577484 -10.562977 9.546375 25.91182 30.32334 37.879425 -12.867794 -25.862118 5.06244 -26.461466 -15.913604 16.256313 -10.608307 36.763756 22.85066 -24.498995 4.2142205 12.420369 21.907227 10.34089 -7.298676 -1.365083 -7.900637 36.456696 15.916255 -9.295893 -15.148858 -0.08657496 1.1687026 -13.909282 -2.4558737 16.761902 2.972577 -4.2769356 -5.628036 7.761836 6.401423 17.96609 24.16981 0.64427567 -2.548348 -6.9595146 8.748207 3.8623037 1.5696421 2.9383419 1.5086211 -14.004362 -10.7713995 15.879216 23.456434 6.0312448 -3.6546588 2.3961334 -3.6889262 12.193676 14.40335 -0.57687795 1.1733686 1.554457 -6.141202 -1.8841931 11.91867 -8.642865 5.3921123 18.818928 -4.728132 -5.2376666 -3.6388075 -13.285304 12.331979 -31.073927 -11.073768 -11.029026 -0.3722651 -1.8626268 4.8329926 -1.4524468 15.049364 -8.166439 -9.089685 0.22748084 1.8266162 30.25415 -4.903104 -8.830854 -6.402139 5.2166286 -4.1106644 0.3675495 -9.290571 17.297316 3.891456 5.566681 -9.279689 -6.3993006 4.2787437 19.3667 7.218086 3.8801305 3.615192 0.15501246 8.047299 10.575559 -30.01426 -11.99157 -6.678568 -3.4960282 -13.189415 -3.4489753 -7.0601745 11.444009 -5.9134164 8.805764 -1.0736994 18.00188 -8.679078 -5.2700043 3.2640615 15.508488 0.20554936 25.441595 17.512629 -3.7873633 -18.781982 7.4511805 1.22918 -1.5926278 -9.416772 -11.136025 -1.7102314 20.720398 -8.487281 -1.7810415 -9.669366 16.133799 1.4097434 21.497726 0.044163868 23.397572 -6.011161 7.932783 -25.233885 1.3404174 7.464376 10.434761 12.820799	Oscr#35-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#35-CoA; major species at pH 7.3. It is a conjugate base of an oscr#35-CoA.
160500	-1.0310919 4.0669694 -2.8760815 -1.3936205 -1.2671909 -7.0072937 -6.813574 -1.4140303 0.047918394 1.0088607 8.13017 -8.017749 -0.24391477 14.823665 5.835937 1.0576768 7.8858857 1.5418648 -9.922701 7.472082 -2.3374665 -2.7007358 -0.026643723 -5.6269054 0.08071004 -0.2923892 -1.3724416 13.007364 -1.8420076 -0.6777258 2.747301 -1.2469207 4.561434 5.414764 2.1045496 2.1042786 1.0970757 1.8964679 -0.11461697 -3.7905881 -0.84867954 2.0714138 -0.40757817 -7.226808 3.833968 -6.1206827 7.6221533 -7.385333 3.562906 4.3492785 4.504556 -2.9362555 3.599132 2.6990967 -1.9712108 3.744642 -5.122654 -2.4335642 -4.90315 -3.3008409 -3.099204 -2.3171866 -4.429063 5.004647 0.5497663 -3.8039584 0.12582223 2.5668602 -1.6253476 4.487428 1.8842264 -0.46699062 0.09427531 -0.7069515 -0.041886166 -4.1695204 -7.6093607 11.984491 9.754689 9.156269 -1.1878712 -4.859465 -2.5457687 2.3063097 1.7749163 -3.291285 -2.0849862 -6.738204 12.6603565 -5.219691 -1.6272042 -4.5910134 -1.2969671 -0.21300392 1.5333776 5.504857 -1.0412141 1.6196384 -3.147594 -0.39484257 1.1200868 -10.8379 -8.431004 -1.9541829 5.121349 3.2238688 -1.3182775 -6.620395 -0.17478564 1.2798125 -3.2238157 -2.4133599 -2.1195588 -1.4026672 10.077293 -4.7765975 1.1845772 0.18175638 3.702285 5.371466 4.0572143 1.2808733 -3.1245682 0.6142399 9.339164 -8.655523 7.7844014 4.6752615 -5.7047586 4.6434774 2.9475684 1.9482827 -10.703321 2.1872501 10.530392 5.392731 0.8210153 -0.116755724 3.3961697 8.471423 -5.1339993 -2.1271088 -1.644929 3.68419 6.4743104 -4.7629533 -4.1564975 1.744458 -6.233414 3.4981043 6.251657 -3.6043093 -14.190728 3.1836889 -3.3427844 2.0238519 5.944197 0.54332095 0.9429619 -6.9268456 -6.175285 0.8655756 -4.436441 -2.8103464 5.1701307 -6.6660037 10.501872 6.5625176 -2.5094633 -4.9610553 -0.9796213 1.9318197 5.405884 -1.7986029 1.115699 -0.9576793 0.8232197 4.107668 -5.027712 3.6330204 4.9081135 -0.35346997 -6.0944366 -3.8271675 5.382028 -5.0280414 -4.804309 3.7188094 -0.5015117 3.9841917 2.6901803 -1.3370748 2.456735 -0.7660419 -6.181111 0.47690445 3.1093948 -3.9279642 0.8672577 0.93184817 7.3067904 -6.3061213 4.197888 2.2772129 2.7816594 1.5874437 -0.53988653 -0.9944101 3.0534098 3.2198796 -1.4428686 4.994403 -0.62071395 -0.5904469 3.7552857 1.81575 1.51862 3.0242412 -2.244917 -1.619813 6.6745443 -8.916906 -3.9911253 -1.2021177 -5.257647 -4.0587945 4.763931 -4.26058 0.32459906 -3.3969007 4.8993826 6.765547 1.722024 -1.9250004 -1.4957645 1.9407502 -2.4754221 0.7609024 -0.71466064 -3.0372045 -1.3859683 -7.635015 -5.4126997 -0.6172775 -0.17348175 -1.5466399 2.9495826 0.7864161 -1.2977989 -0.28373477 0.17439982 6.6866994 6.334148 0.5424555 -3.3704236 -1.0615413 2.9779723 -6.621472 1.5795761 -4.6262717 -2.8930843 -4.828487 -5.5226707 2.8824105 -7.8280835 -0.47409096 -1.6802337 1.5383298 2.0372736 5.4394 2.8723238 -4.1695065 -0.10869016 10.822807 9.803314 -4.6925044 3.7498755 3.6923456 -0.6164486 -3.6002884 -13.306997 -5.7301445 -9.288778 6.030733 5.9623647 -6.93554 3.4581974 -0.22949058 6.6840835 -0.009750783 0.09722287 -0.2528844 10.274127 -2.8056302 1.4075605 -6.6838775 1.1899567 -2.4765809 2.9963553 6.876983	(S)-corytuberine is an aporphine alkaloid that is aporphine which is substituted by hydroxy groups at positions 1 and 11, and by methoxy groups at positions 2 and 10 (the S enantiomer). It has a role as a plant metabolite. It is an aporphine alkaloid, an organic heterotetracyclic compound, a tertiary amino compound, a polyphenol and an aromatic ether.
53477640	-2.7981832 42.588707 14.791346 -2.0264802 -1.9747632 -84.9837 7.101421 2.074242 47.267937 17.87719 1.9818538 -22.29546 -38.78446 29.417795 17.289974 -7.571627 24.746946 -27.380201 -102.32965 53.86581 -26.902863 -65.06444 -50.723316 -21.287563 -40.421734 13.805436 9.494024 29.010464 4.545242 -24.042562 9.671775 -9.319986 11.35109 38.963223 72.39989 0.30294943 -19.043161 45.285694 2.7958977 -2.50253 -50.211006 22.019405 -3.266145 0.10986744 -18.306597 -0.23230946 -3.9297218 25.706816 -11.405213 78.05641 33.558083 -13.267597 37.528717 8.189564 57.30593 5.4487557 -14.049348 40.65751 -18.938267 -12.644434 20.413923 -33.283688 6.496773 38.701836 -24.780506 -4.2398033 19.533278 16.731823 1.3045954 -28.532528 1.6705264 22.258553 -44.966595 18.628025 4.8031096 -20.705212 -64.706696 50.707977 -3.181113 15.734663 -36.571835 -32.201286 -18.139011 11.710236 20.520304 -12.548136 38.94531 13.413377 37.27247 -15.181218 -3.5037696 -5.029026 -2.0645313 11.6459675 -8.983049 -12.587144 38.44806 5.9827013 -0.74966455 -15.308443 43.973396 -1.6997977 -57.285603 -5.9028664 34.28386 14.652113 -2.9372513 5.919147 8.297869 24.23284 -30.317394 20.378414 14.775563 -7.0424147 65.08638 -36.835003 -19.711105 17.534712 44.370495 31.10025 36.689735 14.429914 -60.339123 -13.139595 26.664661 -77.94832 64.07342 38.193077 -49.65708 33.82898 2.3341691 18.097387 -54.285133 64.65035 94.85261 14.5539 26.532803 -10.565883 66.16658 54.461502 -29.934286 -0.44787222 13.744226 20.122078 91.00701 -37.533318 -33.251102 70.69411 -49.442375 12.068837 36.67195 20.768394 -43.52669 11.738386 0.24419728 32.67577 79.55964 47.50987 77.32487 -19.99142 -69.898476 0.34679493 -40.16107 -1.2176133 19.859581 -14.661178 118.670166 26.071877 -43.843586 -1.071568 33.433872 43.57235 37.814926 -16.763638 -13.969343 5.7238064 61.818928 50.360886 -10.222507 -4.975589 -43.284218 5.31493 -43.231464 2.1018534 13.474702 -8.959243 15.355075 -32.96212 18.038345 -5.7324605 30.731344 26.73159 13.5463295 22.112047 2.8101676 34.188736 14.330844 3.8597238 6.6507583 6.0545864 -2.389932 -4.7355447 28.563063 53.968628 28.357283 -3.1187222 -7.5832577 -0.85179657 1.4927498 37.52754 14.060622 -8.431421 -34.026424 -15.065751 -16.265045 31.653486 -10.238958 2.0586967 27.083994 -22.333794 -11.406108 -7.9589353 -2.8080332 44.256798 -23.744484 -42.540554 -42.18217 14.668253 15.206403 19.81113 3.2849824 15.263624 10.889107 6.0545115 -7.5311465 2.1296225 48.342373 -1.3883952 -57.23881 -31.30942 -10.657026 -7.7640567 -4.892568 -5.9558434 38.061028 3.5787287 -0.52366704 -29.10942 -8.973379 -8.911357 17.666025 13.364794 -24.54225 24.540646 26.90261 36.46995 0.5357725 -64.07407 -24.098106 16.235823 -33.072876 -25.493898 12.148448 -3.8012838 13.583028 -21.47399 33.152264 16.82028 36.551 -12.558432 3.999794 10.419894 2.3188822 -3.894252 65.41953 60.325638 -7.0708146 -32.89901 23.960417 24.486406 8.339949 -16.00612 3.872465 0.9809313 37.699993 -39.751263 -24.360415 -16.144218 46.016815 8.2457 20.535793 -34.426785 74.35978 -8.222904 15.16669 -61.744267 -12.949245 -16.02314 35.87234 21.834291	Alpha-D-GlcNAc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN-1P is a ten-membered branched glucosamine oligosaccharide made up from five glucose, two Kdo, one N-acetylglucosamine and two glucosamine residues bearing two phospho substituents. Corresponds to a truncated inner core part of Moraxella catarrhalis lipopolysaccharide (LPS). It is a glucosamine oligosaccharide and an oligosaccharide phosphate.
24588	0.4200605 0.48919404 -0.046384126 -0.08995254 0.095782846 1.176073 -0.09563899 -0.25689954 -0.6322157 0.057243545 1.1294528 -0.6034596 -0.62306476 0.88664913 0.7991548 -0.6257287 -0.026090946 -0.039336577 -0.7612039 0.53988653 -0.24978314 0.37272105 -0.055724964 0.62916553 0.25806436 0.31358564 -1.1077049 -0.26800975 0.39590406 -0.975986 0.19968343 -0.70183927 0.25371107 0.014198959 0.48988044 -1.1802106 0.12239213 0.6645057 0.5855577 -0.2554561 -0.70941967 -0.12573947 -0.61413276 -0.40547696 0.102416545 0.5189099 0.72623944 -0.7315221 -0.08879881 -0.14677924 0.29247072 -0.25925693 0.18981922 -0.24073292 0.5371363 0.40613276 -0.72432274 -0.2567995 -0.55347246 0.16678134 0.2519473 -0.05376952 0.1289824 0.17141338 0.074285865 0.5760449 -0.23026851 0.099267475 -0.42028654 0.33881083 -0.4106028 -0.024454117 -0.3162228 -0.13617817 0.12743634 0.10105005 -0.1579051 0.47557488 0.35510162 0.17559467 -0.011973888 -0.18872985 -0.5796217 0.4692278 -0.16425209 -0.5266987 0.15817861 -0.24036092 0.66574675 0.41017935 0.24795668 -1.1928134 -0.14377014 -0.24792421 -0.15664099 0.46657974 0.564465 0.07910234 0.24685752 -0.17909518 0.7190293 -0.467638 -0.20461532 0.13332543 -0.08569111 -0.31704423 0.5090395 0.054093614 0.5359502 -0.09135419 -0.42886424 0.65369684 0.26631412 0.42106724 0.6173773 0.5904566 0.09306169 -0.9229742 -0.3423641 0.103685126 0.1983501 -0.42490086 -0.270177 0.38385558 -0.17198163 -0.45304364 0.26672184 0.508859 0.27819157 0.2988024 -0.22072409 -0.3937327 -0.20793648 -0.05697967 -0.17842394 -0.018157445 0.7532426 -0.49107254 -0.13086323 -0.6045071 -0.37463033 0.4616385 0.35268927 -0.41063735 0.3945807 0.6498339 0.04378411 0.26519775 -0.10610771 -0.00298947 0.30445844 -0.23962295 -0.8759542 -0.23677637 -1.1160537 0.49117 0.15987463 0.18425176 -0.33704746 -0.088008754 0.99817055 0.051781725 -0.19789419 0.09578374 0.53158855 -0.31809723 0.50763226 0.3463468 0.09187874 0.6242392 0.48410594 0.23687392 -0.08684085 0.604159 0.2505863 0.5710313 0.23741627 -0.3423541 0.02896192 -0.43418592 -0.24941236 -0.034271825 0.05393303 -0.89347535 -0.09061153 -0.09253906 -1.0894802 0.78110963 0.43115994 0.16410989 0.7661526 1.1528571 -0.38238633 0.11733908 -0.3082429 -0.58842725 0.47815734 0.16703688 0.059779078 0.28370494 0.23682845 -0.63927966 0.4610758 0.3798989 0.22582123 -0.31427774 -0.21682525 0.18654363 0.25144204 0.9293354 -0.6033625 0.40906453 0.42527014 0.12489706 0.31423992 0.22396408 -0.1572245 0.9580618 0.22684814 0.5852445 0.40963075 -1.2180727 0.3441651 -0.76178557 -0.44085246 -0.2382723 0.120453276 -0.9212018 0.40235218 0.22195384 0.98766714 0.83736515 0.21152368 0.5203557 0.12070045 0.055050038 -0.07918693 0.7859683 -0.068923086 0.17253083 0.7594517 -1.2825282 -0.6840003 0.17862761 -0.5318091 -0.19945917 0.40759343 0.16167708 -0.7769214 -0.40079853 -0.38251844 0.7858549 1.0914662 1.1057225 0.58272976 0.681151 -0.081711404 -0.07609528 -0.01161328 -0.7546711 0.24179 0.54209584 0.077710226 0.017805241 0.32040384 -0.20988218 -1.0760207 -0.4601091 0.2673778 0.5318249 0.037005544 -0.31527603 0.24756752 0.73417866 0.39424956 -0.9035245 0.32849717 0.22944893 -0.120633155 -0.34773296 0.18336819 -0.8198598 -0.63957506 0.61494684 0.8562335 -0.13041468 0.28672853 -0.36000293 -0.493422 0.19908491 0.15803613 -0.42315513 0.3734652 -1.1446396 0.45144975 -0.29559892 -0.62834156 -0.14335273 0.068631165 -0.5756861	Beryllium dichloride is a compound of beryllium (+2 oxidation state) and chloride in the ratio 1:2. It has a role as a carcinogenic agent and a genotoxin. It is a beryllium molecular entity and an inorganic chloride.
657061	-1.8221635 8.280568 -4.2763333 -2.6379433 0.28373495 -3.998869 -5.1162276 4.013966 -2.1894507 0.069576584 5.114037 -7.309882 3.0696282 9.560255 0.9589287 -3.4848711 1.8729827 2.5024023 -11.744479 5.072569 -7.1875844 -3.735416 0.41360188 -7.767074 -3.3850787 -1.5984982 -1.7027276 7.7438765 -3.7913547 -5.646437 -1.4627011 -1.6869152 4.171711 7.590403 1.242008 5.036117 2.4821577 4.3705463 -2.3784933 -0.9975717 -1.2041769 3.3378763 2.441341 -8.774147 -5.454164 -5.768313 6.5362186 -1.3889669 -1.2456359 2.0800405 10.198233 0.9590259 3.6499043 5.150424 -4.0701036 -2.2543485 -2.041476 -8.600951 -5.062174 -0.3328857 -1.1144874 0.48796383 -2.5901694 3.5739639 -1.5489838 2.3325217 1.4778488 0.73664474 0.3168523 3.3652427 -1.4729366 2.7439735 -1.2517601 1.5124885 -2.236634 -2.5938878 -4.0198894 9.27335 8.146567 8.99818 3.5389936 -5.9990506 2.315098 1.4843347 -1.9507251 -2.6025233 2.3627152 -0.38697812 12.636073 -4.488597 -3.693453 -6.4084496 0.7786851 0.7035647 0.29198587 3.0113566 3.883131 -2.211466 -5.8376555 1.7604226 -3.286424 -3.8625865 -7.151288 -2.953691 4.167562 3.2041302 4.734409 -7.506533 -2.1450903 7.979323 -4.5661645 -5.297408 -6.6007752 -2.1816485 6.388563 -1.4708016 3.9817698 -1.1819553 2.1807332 6.3532267 3.6798673 -3.7517085 -11.497323 -3.897203 10.34256 -11.100466 10.2419195 6.7764874 3.2200127 4.9109516 9.735116 -3.307512 -8.986413 2.8697991 11.561625 5.175224 0.5200684 -2.4841502 3.3431497 7.6176577 -2.2466116 1.0681655 -1.3128488 4.9383435 13.2197275 -7.5224423 -4.015945 5.9141235 -6.1093388 2.079409 8.764523 -2.5355988 -15.510056 1.8545454 -2.375202 -0.7850233 8.8239 3.6048663 3.0350091 -9.2373495 -1.0781002 -0.7256277 -8.665479 -1.1120932 6.8986106 -5.812639 13.646521 5.250731 -8.012509 -4.038811 0.8040278 0.3515984 8.197486 -3.7674246 4.086185 -7.4682617 7.5472503 0.16460775 -5.8641596 2.2349172 6.0848894 0.23879205 -6.8473234 -3.1764953 6.34773 -0.55459434 -8.933734 6.206422 0.9269281 0.10391824 10.391565 1.9753633 -0.54971635 -4.115314 -4.363449 -3.034134 6.291657 -0.4069013 -1.2417834 0.85110843 -2.533964 -10.535712 2.69318 5.728183 1.5400062 2.54158 -0.36167708 -4.568619 6.5689974 4.2771564 -2.567114 7.7065206 5.0274568 0.28471783 9.100406 1.8574141 -5.275043 4.2311535 -0.61370313 -1.7188212 6.0803833 -12.48355 -9.665936 -3.6212735 -12.95514 -1.519047 6.0674353 -3.3189154 1.7434378 -4.1879573 3.0796778 12.05703 3.3760717 -6.094722 -3.231769 0.19380765 1.6306653 2.4009428 2.165604 -1.778051 2.502524 -6.3932047 -3.584119 2.032125 -1.426339 -5.9833307 6.8013387 1.0362236 -6.367458 2.511024 4.6608543 5.9013386 4.809891 -1.6592866 -6.8373837 1.1868023 4.481639 -7.4581404 1.4702259 -7.3803883 -2.565431 -3.4125533 -8.953682 3.3296642 -5.9726467 -3.5105257 -2.11016 0.35681975 1.8177819 2.453785 4.663035 -2.2476342 0.2778196 9.027824 13.413404 -3.1098342 4.195243 5.3308125 2.12853 -3.3296275 -8.936847 -10.79472 -8.641109 8.489795 7.3057203 -2.8732173 1.0683372 -1.0523068 6.723425 0.6168227 1.7483109 2.163313 13.445165 -2.8599782 5.216524 -7.0182714 3.5968847 -0.2846585 0.8144721 7.234208	5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]barbituric acid is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are replaced by 2-ethoxyethyl and 4-(4-fluorophenoxy)phenoxy groups. It is a potent and selective inhibitor of matrix MMP-13 (metalloproteinase-13, collagenase 3). It has a role as a matrix metalloproteinase inhibitor.
441663	-2.7427096 7.1992383 -2.8136506 -1.992888 1.1654526 -14.54999 -6.922796 1.8563595 -0.6345914 3.0997748 9.752589 -11.437998 0.5772901 15.937651 9.162334 -0.18008032 7.2817855 0.66526747 -17.11652 8.934546 -4.1429434 -9.257997 -1.9875513 -7.6361437 -0.32338858 1.682415 0.16918069 13.770861 -2.2790804 -2.635381 2.716148 -3.7430477 7.4259644 7.827076 2.7194989 3.500514 1.3942546 3.835198 -1.4572842 -5.559144 -4.8080106 5.59799 1.5114315 -8.095685 3.5163136 -8.897608 11.043184 -6.3364697 2.7497275 10.657315 8.881237 -2.1726403 7.0982904 4.5486617 0.044310473 3.828392 -10.401362 -3.7990136 -4.7047234 -2.1239934 -2.9372802 -2.9495866 -5.687013 5.0121446 -0.56609285 -4.7773643 3.7451644 4.6530766 -0.93022376 3.4603071 3.8052173 -0.1177294 0.7678708 2.3147395 -0.028770559 -6.664401 -12.154385 16.48603 11.059897 8.018527 2.4831822 -6.27954 0.61325693 -1.3089204 2.07353 -3.5578249 -0.57692057 -7.0639987 15.541503 -6.1358547 -1.1714864 -7.855162 -1.4800133 0.6828466 1.6050799 2.4916306 3.4642482 2.3184984 -6.0655923 -1.1208845 1.3412895 -12.527053 -12.683154 -2.4841468 8.8591 5.2335963 -1.5461221 -7.1099467 4.2344475 0.047702923 -6.5383587 -2.0448477 -2.9775367 -2.6395962 14.102033 -7.792546 1.0043278 -3.067936 4.632295 10.443416 7.4288964 1.121438 -8.515391 -2.6306174 13.472452 -14.351318 10.066552 8.242033 -7.382953 5.7711263 3.3802328 2.1610904 -12.754399 2.1658845 17.632793 9.360521 -0.29857993 -3.580564 5.4478498 12.935393 -4.989619 -1.7257811 -0.15789896 7.5877147 15.472798 -10.413131 -3.5224342 2.801715 -12.236222 3.082134 12.065535 -3.942437 -21.029495 4.9223323 -3.8232985 3.055148 11.514935 1.1029241 0.54413706 -12.418367 -7.0509796 0.5971869 -2.8069932 -5.530709 10.915449 -3.2008462 18.707335 7.7075553 -5.980862 -9.259616 -1.4362704 4.3431873 10.704285 -4.380642 1.1516793 -2.7868688 5.725397 4.1226635 -4.7166834 6.9902864 3.3340724 -1.1680053 -14.423965 -5.8587217 5.2874055 -2.9721649 -5.4988394 0.9364557 1.4228836 1.9057844 4.2022552 -2.6199942 1.5110347 2.524605 -9.618508 0.03609857 7.529537 -4.270203 -1.0821753 0.3170656 4.7847056 -12.302646 4.4386744 7.990311 2.5305307 -0.584331 -4.079177 -4.032592 6.414647 3.9861965 -1.0560203 6.678009 0.094609186 -6.6257997 3.9984663 3.779635 0.12164704 4.825299 -1.0969949 -5.903267 6.0927935 -13.653598 -8.303191 -0.23753029 -8.305739 -5.6199074 5.6975284 -3.6332476 1.9032513 -3.7966824 7.78542 11.431956 6.7994356 -2.1274161 -5.247871 -1.0890151 -3.0023654 2.2964666 -2.6332169 -6.9112325 -0.6033553 -10.877767 -9.565231 0.01145336 3.2587802 -2.6814096 3.1366613 -1.1601572 -4.279823 -0.30701172 4.2179585 12.696094 3.3712902 3.0745928 -4.375567 0.55936944 5.275529 -10.4689455 -2.1595216 -7.0519633 -3.4027696 -8.8242655 -6.271217 3.66135 -12.004963 -0.46625903 0.13484716 1.0251255 1.863708 6.8315063 4.675987 -5.439632 0.5743521 12.532151 14.557079 -1.7743871 6.757774 6.9519877 3.773954 1.2021013 -16.911875 -8.754548 -8.106663 11.417511 10.368601 -9.764308 1.0255558 -1.499296 15.092058 2.5177493 -0.22536156 -0.27621076 13.894707 -2.004993 4.189261 -10.138576 4.6773634 -6.4738665 3.4451358 9.534368	Silandrin is a flavonolignan isolated from milk thistle, Silybum marianum, and has been shown to exhibit hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent. It is a flavonolignan, a benzodioxine, an aromatic ether and a polyphenol.
91398	-2.6238174 5.930078 1.5662807 -1.5916559 1.4416645 -13.119915 -3.6099136 1.8630563 2.3639908 2.825254 2.6348457 -5.543082 -3.5144305 7.2158155 5.2651205 -1.8359838 3.195353 -2.9717162 -15.18031 6.871031 -5.2795725 -6.4559884 -3.3214273 -5.9008136 -2.6872525 0.5384307 -1.0280839 5.834132 -0.6655224 -4.488031 -0.04126005 -1.0592574 3.5268102 4.546836 5.9691176 2.0445547 -0.5861231 4.703155 1.2564106 0.0105055645 -6.62744 3.1154418 0.44918066 -2.1468763 -1.3899927 -1.3231317 4.8139367 0.41038337 -0.8219658 9.831766 6.373375 -0.8509847 5.393834 0.96061355 4.0080614 -0.4228608 -4.472684 0.46708128 -4.365242 -0.19635154 0.26634744 -2.495427 -0.86148834 1.9081037 -2.9466631 0.539433 0.05654168 1.1584929 -2.01514 -1.8741537 0.37257138 3.909994 -3.416125 3.176076 -0.8644952 -3.35164 -8.595385 8.512025 2.0990546 4.376717 -0.5874 -4.7162557 -1.0089939 -0.3251191 0.45340398 -1.168483 4.702037 -0.7580023 6.6573358 -3.1006846 -0.9783211 -5.474502 -1.0901194 1.4007893 0.98971957 -1.9672388 2.9440832 1.8952007 -4.3169174 -1.1499065 0.53134626 -2.3121448 -7.537506 -1.0365613 5.9943714 2.674965 0.3630463 -2.7126892 2.3533018 1.4747763 -4.0458646 -0.08892657 -0.0023341477 -2.538849 10.311598 -6.1901817 0.020999819 2.0851915 4.79181 5.9504266 4.5030394 0.6725355 -7.85038 -2.4809406 7.2009144 -11.443197 7.234607 6.9110656 -5.271677 3.007894 1.8856202 2.4211664 -7.9531975 5.2500305 12.344053 4.916167 0.54914033 -5.320196 4.8325033 8.145725 -5.0050597 0.23897068 1.7419837 3.938549 15.253303 -5.3432727 -3.8612015 6.1014085 -8.375195 2.5670328 10.828775 -2.4172115 -11.121647 2.4218805 -1.9746706 3.330618 8.409608 2.7626019 7.6968203 -6.9653254 -6.7165766 -0.46400413 -5.2005534 -1.8562227 6.269943 -2.0874875 16.930445 4.643517 -4.99175 -2.504667 2.8218768 2.5659611 6.725412 -2.1419594 1.7678152 -1.8707902 6.9178348 3.5051017 -5.0872207 0.030050218 0.3460903 0.90235674 -7.928891 -0.843224 3.0630777 -1.1636341 -2.7657118 -2.454867 -1.6099334 -0.6584438 7.57983 -0.36543566 0.4071833 1.6570286 -3.8690622 1.4796298 2.8939857 0.5326768 -0.6196161 -0.36813068 2.0173876 -6.7911296 3.732206 6.4909854 2.408951 0.48696703 -1.686626 -0.9651053 3.8044143 5.4660783 0.020774558 3.332323 -3.0259538 -0.3265009 1.0641906 4.432234 -2.4033275 2.3806093 1.5548505 -5.273084 1.0369954 -6.78714 -4.316534 0.7563405 -5.207321 -3.5985932 0.35627118 -0.005766511 3.517689 -0.8922702 1.7794994 6.9420557 2.981622 -0.59244967 -3.8284516 -0.4666615 2.861414 0.63446075 -3.876882 -3.097404 -1.7726104 -4.376106 -2.5590253 -0.50213414 2.6379797 -0.04839367 2.5294507 -2.9756377 -4.198327 1.2385913 1.8564998 5.4019136 0.14231908 0.8071027 0.242027 4.2569304 1.9365124 -8.183942 -2.6524236 -2.472399 -4.6910486 -3.725153 -1.8581958 2.7998297 -3.6604972 -2.6765454 0.9194794 1.9937139 3.6171389 2.7668157 2.0299013 -1.0349652 0.8772607 5.710977 12.712945 4.100285 2.0451136 0.78608346 3.2441466 1.8503268 -3.3528256 -7.067802 -2.4413965 4.317205 5.882447 -5.291605 0.72101223 -3.2752647 8.1915455 1.5284193 2.0730157 -0.84324014 11.084417 -1.7006626 3.4636915 -7.619594 0.13466103 -1.7704347 3.9237509 4.0045576	2-naphthyl alpha-D-glucoside is an alpha-D-glucoside that is alpha-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is an alpha-D-glucoside and a member of naphthalenes. It derives from a 2-naphthol.
23615274	1.522901 2.1350696 1.6138712 -2.8142865 -4.534089 -5.549253 0.6650739 2.0980635 -1.0381342 2.993431 2.908204 -1.6253191 0.8568436 -3.5188298 -1.0578988 -3.5575743 -0.61456645 -0.89178056 -2.53764 1.6032523 -3.3207216 -5.415867 -3.0852027 -4.619171 -2.1968865 1.4862388 2.9328175 3.9328346 -1.544399 -5.0359898 -3.905556 -4.7567034 0.9794453 2.4341216 2.3244693 2.3565419 -0.3425486 3.445106 1.5057753 7.031891 -2.6822815 0.6080639 1.3678963 -0.36033347 -2.3500903 2.1080418 0.35004243 -0.4211406 -2.7462983 0.34314957 6.239794 -0.41429073 2.5751572 4.3242865 4.006085 0.8297384 1.5226195 -2.206271 -1.0888116 -0.3767199 1.8296278 -1.354887 -0.30250397 1.0700912 -2.914822 2.9421012 2.753796 -0.12296753 2.2542686 -0.99208015 3.5438309 3.6618068 -5.5003285 -2.2566984 -3.8457177 -2.2342193 -4.398806 -1.074172 -0.37671494 1.1239429 -2.8128538 -5.180812 -1.8962698 0.9749754 2.9468746 -1.8594817 -1.9302545 2.7240887 -0.8435954 1.2334616 -0.76356715 1.6264905 -0.11863798 3.2163153 -2.35781 1.2994252 3.0794704 -2.5010533 -2.2284172 -1.3564147 3.288522 -2.0977123 -2.6139321 -3.2215285 -3.5020165 -1.4290643 -1.6812074 -2.4787323 0.53851 3.2222877 -0.49536753 -0.46738136 -3.6828544 0.2178066 2.1448863 0.46090212 2.7073023 0.47232074 1.4221059 2.2526777 2.8654253 -2.7892344 -0.87199867 -2.0446832 -0.46794194 -2.8201308 4.1830816 4.481399 0.12786183 1.2632997 3.1264436 -0.53630537 -4.8365498 2.9701207 2.5697947 1.9343488 0.7381072 -0.6069983 8.066523 0.910956 0.27083957 -0.473826 -1.7508751 4.6686234 5.200339 -6.1178684 -0.28894523 2.8295245 1.4157431 1.0814345 -0.4748183 0.5442581 -3.841101 -1.6167845 1.5131601 0.72533673 4.853325 1.4412954 2.8316243 -0.6825725 -6.771086 2.0576942 -0.18021269 -3.4091218 0.29531702 -6.033722 4.2419605 3.4493246 -4.728625 2.046845 -0.116879344 2.6128564 1.5942545 1.5162944 0.9154592 -1.0923913 3.942098 4.9844284 1.2190837 -4.2720556 4.181648 -0.87106776 -3.9813182 1.2270887 -0.2386064 -1.0619252 -5.0002217 2.248228 0.89726794 1.9484684 4.6287107 5.2019625 1.7091911 -0.08253385 -3.989813 1.0121832 3.7644541 1.3843272 0.2548374 -1.5721842 -5.550519 -0.7426396 1.2441819 4.688644 -1.5429144 -1.7895689 3.397334 0.61700916 2.6472151 3.2624972 -0.65979606 -0.26645893 0.52869624 -1.2171872 4.611813 -0.9695481 -4.1766133 -2.8854516 2.5583653 2.537497 1.4095807 2.9253895 -4.148066 2.6647768 -5.1831207 0.8100061 1.0148877 1.9453335 -3.0543392 0.39820334 0.46868137 2.581574 -3.2819076 -1.6850828 1.8064686 -0.41074827 2.5429523 -2.2966676 -2.0498796 -0.28850144 3.8107347 0.65736705 -2.144802 -1.0816368 1.5553911 -3.095057 0.5301441 2.4724221 -2.377294 -0.67991567 4.3787456 1.9844648 -1.0310963 1.3816776 -1.1558 0.47892243 2.6037312 -1.4777521 0.98850304 -3.0184002 1.2403716 -4.4206696 0.4559313 -1.6911645 -1.5442837 1.9455805 0.02606678 0.98595285 2.6626675 -2.6400783 -2.1613026 1.9827393 5.5028973 6.0471005 1.373363 -0.8103202 1.3916574 -0.8559859 -2.6751418 -0.41739655 -3.072927 1.5563847 -0.7841845 -2.7763598 1.717899 -1.4569435 1.4028678 -0.3310499 0.7615744 -0.3548721 8.421658 0.50199544 1.867706 -2.4126341 -0.33967364 -3.933956 0.086734414 0.058009446 5.1064873 1.9724922	(Z)-but-2-ene-1,2,3-tricarboxylate is tricarboxylate anion of (2Z)-but-2-ene-1,2,3-tricarboxylic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a (Z)-but-2-ene-1,2,3-tricarboxylic acid.
52951633	8.686889 2.901084 1.60177 -2.4447262 -8.608915 -3.8670743 -3.0103397 -1.7671247 4.8499517 12.068475 10.63249 -7.103021 -4.820267 13.946644 3.5680158 2.12097 21.407627 -3.4503644 -14.097857 5.0635586 -5.1404076 -15.683498 -9.142288 -0.6089652 -12.11327 3.6193297 0.9691527 19.991173 -0.7701522 -7.1006527 3.6280532 2.8054647 -1.3640643 9.683231 16.381987 -0.29476666 -0.51326394 5.6152534 -6.766998 0.036497727 -9.581051 4.2147284 16.910938 -5.248527 -2.3078618 0.44329995 2.845487 -0.35700923 -2.686272 7.579501 6.6293197 -8.293623 7.1698275 -1.1461852 3.7900362 14.343196 -1.478967 12.163483 -2.2862272 -1.466461 11.701164 -10.880222 -2.0883844 19.30622 -4.4350705 -7.5485325 4.257544 5.9484487 2.7142193 -7.1775594 -8.869252 2.3023493 -11.391457 0.31242144 8.106633 -4.5917068 -1.2216226 13.604695 5.4936075 4.307156 -4.745359 -1.5070665 -1.1056588 10.774873 3.3320715 -7.133102 6.8836327 -5.5039396 14.673843 -3.8428984 6.779608 -2.9986143 -4.508586 3.0367692 -1.7294638 8.421261 1.2011796 6.682405 -4.883856 -3.9877708 3.7143462 -10.781508 -7.1873 2.3012455 8.695964 8.240972 -10.43553 -7.387362 -3.4501112 12.817785 -11.905565 6.125244 5.162861 -4.0882664 11.3787565 -8.856215 -1.6030793 -1.4353812 7.932381 11.023665 3.4298584 5.5566044 -5.5865746 -3.918405 9.56539 -15.813703 11.35612 4.0628867 -5.790542 12.742886 -0.40099505 1.7921177 -14.672569 4.9102197 12.684993 5.7585106 6.8928337 4.811464 13.853844 10.343649 -10.5049095 -0.7435361 2.815924 5.7365565 4.320783 -10.186145 -11.870282 9.918629 -6.4642205 0.22143854 -5.9415503 -1.4702208 -9.927323 4.6899905 5.8188424 -0.66725194 6.7659855 7.025925 12.071621 -6.256156 -7.44957 2.7448606 -9.607623 -3.9854324 -16.297283 2.187115 16.214594 6.575433 -9.975453 -5.7092314 4.517745 10.416078 1.0206101 1.2261386 -4.24931 -4.093703 1.0305326 12.270687 -3.6977382 4.7383432 -6.0877643 3.6741323 -10.411774 1.6631203 5.749363 -1.3421617 -3.240765 0.15587944 1.7501786 1.3989139 8.923903 7.1131234 5.5806527 -8.1552725 8.434466 5.4272084 8.259043 -3.0911531 2.6214716 5.935169 5.240124 4.7661095 7.1749177 11.2571945 3.9610739 5.411642 6.077788 -0.9120726 3.2606573 7.7447767 3.1410713 -1.49124 -10.135886 -8.510063 2.6943808 3.4047117 1.103375 -3.3653302 2.5377302 3.7109544 6.6863847 -7.758133 -5.4922085 0.83925223 -1.2097727 -13.228498 -5.4772954 3.8001707 3.648869 7.68135 0.20099135 1.0679357 4.42237 -0.7227671 0.4005873 4.421217 6.2998714 -0.13362184 -4.835091 -14.254307 -6.7626147 1.8389378 -6.63069 3.3134582 -5.8360386 -0.41950634 -1.9148786 7.55025 -5.2790055 -6.686359 3.0371182 3.5640364 -3.450825 2.978193 1.4674535 10.584385 4.8539085 -7.5329294 1.5807886 1.9966493 -12.152078 4.1416097 -6.088388 -0.2710261 -4.0392847 -7.118701 5.0567856 -2.218666 8.803623 -2.4146662 1.2586813 -1.755374 -4.068254 9.833673 10.832498 0.9933429 -5.0842724 0.4707827 -4.0243726 -5.945429 -12.065275 -5.0533824 -2.9511304 -0.4794635 -0.1673094 -9.519292 -15.637079 -2.5735598 14.18138 7.1078577 6.8173165 -4.596904 20.031384 4.059814 -6.8435225 -19.240768 1.7384946 -1.7294894 4.2222524 7.3821025	Hopane-6beta,11alpha,22,27-tetraol is a hopanoid that is hopane substituted by hydroxy groups at positions 6, 11, 22 and 27 respectively (the 6beta,11alpha-stereoisomer). It has been isolated from the mycelium of Conoideocrella tenuis. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a tetrol.
86289796	2.2362232 4.1646667 1.3899789 -6.9375033 1.8470626 -8.784605 -1.7154853 5.85968 -1.0318823 4.225322 3.0848753 -8.275679 -2.6344948 -0.13505319 -0.5386452 -2.7100532 0.843739 3.4674566 -15.852152 2.6493397 -6.9914546 -9.210675 -3.2351525 -14.413499 -5.297879 8.855315 0.51653415 10.764031 -4.986402 -5.831271 1.4252012 -4.531044 0.9366951 8.205738 11.505032 5.8663664 -6.9727287 17.680536 -3.4486802 6.5323 -7.0425124 -7.2416615 0.5149336 -0.8830713 -9.961298 -1.1894023 -2.6470497 3.8952746 -0.34606034 12.055508 7.9832845 1.3365847 8.345143 4.5512924 8.368124 -6.2009387 0.08396934 1.7777601 0.60656494 -2.6557398 -1.0912039 -11.881063 0.6702165 14.709907 4.376937 -1.1504135 -0.26417786 0.6377186 3.1993544 -5.300867 -0.17869222 -0.09499771 -7.2721634 8.14252 -1.0911454 -2.310517 -5.662881 9.259213 1.0633093 2.7660036 -10.949338 -4.881215 0.09205356 7.1983657 4.0520144 -2.2224205 4.890739 3.001321 13.786419 -7.1532464 1.655893 7.037817 6.02416 -0.69186175 -0.19815761 -2.7224998 3.020645 -1.2598947 5.3752623 5.7631097 7.89717 3.761083 -8.052415 -1.722179 -4.577698 7.7515125 0.039860502 0.6273702 3.459912 11.272395 -7.0869484 7.6115546 -5.3022943 -1.4579614 6.24099 -4.8053546 -1.443829 5.050533 8.333754 11.064262 12.822237 5.1035175 -11.166492 -2.2319205 5.0245185 -20.25901 10.874097 10.984431 -3.4850693 7.2809734 10.473472 -6.70673 -8.299359 8.268826 12.304392 -0.6464792 7.151291 3.0641656 16.654007 3.583156 -9.379286 1.6969442 0.563027 6.0598693 15.984855 -15.742471 -8.992994 16.445864 -11.981541 2.5093439 6.4524055 1.3230047 -8.297788 3.0412505 -6.593404 6.1097617 12.042937 13.182745 19.322382 -2.282751 -15.685294 2.014097 -8.575396 -6.8189344 7.4043064 0.7309352 13.626126 12.733756 -7.709933 6.703876 6.8075905 11.015407 0.4267981 -0.16853133 -3.236513 -1.1958022 17.212856 8.354819 -13.341777 -12.407526 -0.8789798 1.282299 -8.45392 1.7743617 7.8570275 4.018004 -2.2145813 -2.2839036 5.675867 8.954974 5.656035 14.141182 -2.2381647 -0.033484407 -0.7786273 3.950739 1.1460242 7.721348 6.814332 2.6549642 -7.7072005 -0.6332011 5.671314 8.238098 3.3163269 -8.966835 -0.024409246 0.11937222 -0.95502245 2.8139067 -2.623751 -1.6429856 1.8758807 -11.483779 -0.05625254 1.3943589 -7.5701046 -2.0705771 8.609974 -5.2902446 -3.843634 5.101948 -5.6403513 7.0843973 -18.909529 -0.937179 -7.953494 1.6265984 -4.9929595 7.99636 0.15250683 2.0350919 -4.8615923 -3.475338 -1.4567423 1.249676 14.86135 1.2244434 -7.85447 -1.074837 -2.2104938 -4.3039193 1.8728154 -1.706771 5.781816 3.4197917 3.65871 -4.1171412 -4.392717 4.7135134 7.6773114 -0.5857443 -3.3749661 4.011651 2.791217 -0.16481438 6.835461 -12.496921 -8.814789 -3.4166496 -2.4264176 -7.22438 -0.43702292 -4.3521166 5.4045134 -2.2777424 2.7227197 -7.291661 9.582918 -3.4360402 -6.4416175 -2.9528399 2.7371943 1.8632706 4.760839 14.082995 -5.185579 -7.5582156 6.9403605 -3.2465372 -5.4610863 -3.4070349 -1.1700406 -3.4180245 9.303777 -0.74894696 -1.1188585 -1.6845931 10.344655 6.0642176 8.073798 -1.0912987 11.325611 -0.073935464 3.9404247 -12.01457 5.9182224 -2.284554 6.86274 7.2811484	Oscr#36 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 20-hydroxyicosanoic acid (20-hydroxyarachidic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 20-hydroxyicosanoic acid. It is a conjugate acid of an oscr#36(1-).
44176424	4.06538 7.7548237 -4.627965 -5.114683 1.1041121 -17.52407 -14.02789 11.526029 -6.489257 11.93543 25.234692 -20.808336 -0.4404927 19.335495 13.776431 -15.606939 8.717642 2.9295337 -23.701677 7.9551916 -12.945403 -11.837746 -3.533872 -12.184695 -0.5935416 -0.043971602 3.310061 17.864048 -15.833068 -14.744249 -6.7383604 -5.7763467 -1.8276047 13.117605 5.7859983 12.951582 0.04723397 10.413804 -3.0099142 -0.56336564 -3.0075552 -1.5318525 11.368095 -5.769685 -7.752411 4.6774583 14.226042 -7.6087575 -5.4550924 4.245577 12.341616 2.7078192 11.782317 13.285409 -8.820461 4.5554776 -13.426867 -2.389762 -5.286674 -7.3536363 8.193478 -2.3807034 -7.368632 3.7055304 -7.3227377 1.6166164 4.2576933 4.108096 -0.7102401 -1.584315 9.1808195 -9.824166 -5.3896117 -2.745037 -5.130633 -9.033014 -10.663312 19.230436 19.836596 21.869785 8.243117 -7.423445 -4.9021783 12.405244 -2.216419 -0.4266675 -11.512839 -0.15749466 18.079395 -3.6538227 2.124718 -4.406758 -3.8929205 0.31887957 0.9200344 8.325722 10.11774 -1.7521226 -13.833583 9.340246 -9.541412 -7.759462 -14.203181 6.837061 -1.8252581 7.173869 -2.1605392 -11.251027 6.179158 7.8095284 -19.924004 4.0121093 -8.499374 -14.599333 10.328036 0.6247848 1.9395262 3.7299066 0.21248777 29.236414 17.482563 -4.542346 -7.0547585 -5.799257 17.429743 -18.607594 18.488392 5.5768714 2.640059 12.448889 12.190724 -7.4319243 -10.772024 4.601241 13.80029 2.2626414 6.48268 -7.61983 12.118149 16.79021 -13.124639 1.4727643 4.106397 2.1995804 22.510311 -12.093205 -16.485495 12.524784 -5.9784474 -4.3802886 11.683088 -14.718 -12.872378 -2.0217834 1.0156429 -3.8791585 2.7675087 3.329047 10.827411 -5.5078626 -1.8653185 4.898066 -11.492763 -1.3029217 11.315786 -4.4052114 14.950539 9.4924 -12.0725 -3.9255996 9.498193 10.382399 8.14044 0.84429353 -0.74703616 2.3346348 14.965733 9.730238 -9.332979 -1.4520528 8.915862 9.696141 -14.979575 -7.5034847 5.380681 4.7729073 -16.186943 10.445741 -0.72389865 2.8598578 19.323257 10.489895 4.203166 1.149945 -2.715361 -5.45047 12.933359 -0.644763 1.0677584 -1.7051665 1.6157737 -18.725712 7.799191 10.361898 0.97083884 6.3826246 4.4049296 -8.006482 14.304942 7.2982755 -9.767254 13.492943 2.8655257 -0.18691769 12.98962 -4.575612 0.4773253 -4.380771 -4.1719856 -4.0549803 1.2787287 -7.4101667 -18.794275 -3.1504207 -10.492901 -6.4820666 6.123624 -1.4367048 9.8562975 1.0669098 5.707464 22.169014 4.4768176 -4.1070995 -1.0281943 -3.5011492 2.7577934 -2.271549 -6.4489355 -11.493077 -0.7924889 -11.745056 -9.676698 1.2382325 -6.8797703 4.7341614 16.111578 2.0171025 -10.401447 4.3274937 6.0953364 14.783734 10.433698 -3.7415688 -11.498764 -4.6296616 7.759873 -2.7128427 -1.9093755 -18.165028 5.727994 -11.388182 -7.7916923 7.1568937 -9.262129 -2.4061685 4.750401 5.809672 6.5272965 6.847205 5.6850324 -9.425533 2.5682812 28.072493 15.939477 0.49687922 4.8645754 13.042569 6.310304 -8.461205 -20.290176 -5.7676454 -9.854388 11.831704 18.575209 -6.510726 8.383947 0.69723195 18.228392 8.098025 17.992727 1.8096288 17.439394 -2.7431567 2.4391682 -9.212908 -0.18554881 5.0154543 13.45631 9.940547	NIR-2(2-) is an anionic unsymmetrical C5 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end. It has a role as a fluorochrome. It is a cyanine dye and an organosulfonate oxoanion.
26088037	-2.7038443 3.818835 0.55892694 -4.8891177 1.5588754 -8.244608 -6.187636 2.3326142 -5.250908 3.0096211 6.541173 -8.236517 2.0028634 8.049407 4.430907 -2.670046 2.6483011 2.2035172 -9.390812 5.1699715 -5.484199 -3.4109972 0.7318854 -9.168013 -0.63377064 0.9184043 0.048324317 10.329231 -3.6485312 -4.002488 -0.88469887 -3.2067962 1.4610932 3.737408 1.139985 5.209937 0.85699344 4.346484 -0.55210304 1.6854401 -2.857635 0.83212876 1.696984 -5.598309 -3.8468428 -4.911147 6.128613 -3.3940418 -0.5587908 5.7250514 7.008092 0.8756492 3.051013 3.4129152 -1.1475567 -0.987866 -2.4790728 -4.662762 -4.1598105 -1.0962265 -2.7719822 -3.9668126 -0.7136214 6.1011467 0.96834254 0.14004323 -0.34035477 -0.18485042 2.0833309 2.5161746 0.31056598 3.3169868 -3.265863 3.5419266 -2.8036895 -2.031274 -5.625155 8.309405 4.473377 7.883979 -1.3444859 -4.195564 0.9825694 0.7174647 0.5754942 -2.4825187 1.3574108 -2.3158317 10.463669 -2.1941447 -1.1457044 -2.8361251 1.795517 0.72156227 1.6273806 1.5365951 0.3817684 0.30361044 -4.164875 -0.1389289 0.48454744 -2.8061352 -5.6745577 -5.361912 1.1363599 2.6779687 0.7286095 -6.7505226 2.5143669 3.5316358 -3.952667 -4.3047333 -9.260694 -1.5254511 5.455703 -3.5102916 4.370015 1.608636 1.6055388 5.4528875 4.5999146 0.61325854 -5.5668864 -1.1620121 7.7222457 -10.541861 6.1821265 8.400948 -1.3356802 1.6673514 7.546788 0.18668437 -7.75666 2.8583298 7.3270936 2.190133 -2.9766119 -2.2290242 6.762316 4.1583576 -5.2207203 0.15492067 -1.1675763 4.3763895 11.026875 -10.994102 -1.1632893 1.933382 -6.9463835 4.08141 8.416424 -4.130781 -12.680481 2.4561355 -3.3147383 3.2764657 4.9604025 2.8078556 5.3506727 -7.632298 -6.6840954 0.68666106 -2.1572537 -5.277141 7.600975 -2.8371682 10.521842 5.3504806 -4.0368495 -0.7512106 1.5661218 3.0696945 4.908338 0.6264938 2.1773806 -4.251034 8.605728 2.2158194 -9.685211 -5.118089 8.910519 -0.85493684 -7.438077 -1.5668741 6.4780293 0.96621835 -7.2752566 3.7244449 0.2853359 3.571286 6.4934874 1.7332162 0.14325245 -3.5690253 -4.80086 -0.44239718 3.3570752 1.0165471 1.3941585 -1.1016719 -2.0627296 -6.786038 3.0807395 3.3791611 0.85075504 -1.4309734 -0.3033414 -0.16013938 5.9023194 3.7564197 -2.0950744 5.0372005 2.1026604 -2.1757362 2.8054295 0.11406321 -5.184192 2.5710776 3.0079474 -3.7904532 2.587739 -4.8015513 -6.3494043 0.5195985 -11.184053 1.5173962 4.8183513 0.17008427 -2.666702 -2.158181 3.3579247 8.716104 -0.9738821 -4.8583875 -0.53892016 0.6770533 0.9598248 -0.086606055 -0.32715073 -0.79206973 0.3602725 -2.984875 -1.5490009 -1.4173468 1.7531838 -2.3902285 1.7913008 -1.3662026 -4.635974 3.075584 2.4242492 5.760098 3.188064 -0.74125457 -3.781043 -0.77285874 4.692448 -5.6708484 -0.43013674 -5.1910906 -0.6524237 -5.540613 -4.5438395 2.6469347 -2.8601959 0.1278229 -1.8396714 0.3164062 2.0768218 2.8031332 0.0025871918 -3.0356417 2.1433837 7.346541 10.018079 -1.3647251 2.0441456 3.5558352 1.7264137 -1.0088483 -8.598332 -5.94239 -6.804114 5.6412344 7.358986 -1.3109144 6.1557703 -1.7141595 6.493713 -1.0894318 3.7556598 2.598621 6.74255 -3.5955474 2.1589115 -5.8919835 1.6039352 -0.77004457 1.5390323 7.065978	7-(4''-hydroxy-3''-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone is a ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7, a methoxy group at position 5 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic and inhibitory activity against prostaglandin biosynthesis. It has a role as an antineoplastic agent, a prostaglandin antagonist and a plant metabolite. It is a ketone and a member of guaiacols.
118987297	12.941926 27.271545 9.5070305 -22.722824 4.1081347 -22.053867 -12.461345 19.564987 -15.039062 16.263136 27.259638 -22.65844 9.544095 -6.6661596 -2.7129698 -14.0522375 5.2572756 22.988525 -38.471645 2.9889524 -16.46375 -10.9573145 -0.25983235 -40.077347 -15.826943 20.650583 1.5504888 35.847282 -22.154743 -22.85631 2.0904899 -16.29683 -8.290764 21.04138 33.492153 20.748297 -11.063599 45.096638 -6.0605083 18.613989 -6.8574476 -25.11341 -6.9471874 -16.237991 -37.029537 3.428934 -4.0761833 11.848834 -4.904185 19.294094 30.394224 13.884474 22.717377 20.040974 19.195618 -26.294184 2.1048973 -3.4991837 -4.1474867 -15.596815 -3.699891 -37.043873 5.6210647 47.128796 15.692907 3.6011581 3.802462 -7.8378124 22.423895 -8.208379 2.9365063 -0.21166596 -23.312849 20.175417 -8.072329 6.2972274 -13.275135 26.316877 10.133734 9.814445 -21.589697 -4.0160737 2.3863428 24.723743 4.941147 -1.350285 14.017552 13.850342 45.026108 -26.468489 7.422802 17.0191 25.158642 -5.6008644 -3.6695743 -2.5955157 12.842122 -3.7246494 22.45811 20.383097 21.70659 15.711481 -20.30373 -5.0857553 -32.061485 14.073956 5.69569 -1.1879156 13.074178 33.718037 -17.13198 10.521082 -34.483498 -6.607493 4.5220213 3.8280313 -15.405571 13.636283 23.637222 29.469719 43.65111 9.3535595 -19.037529 -1.5586333 20.74406 -58.977356 33.143253 44.82125 -0.30876178 32.18918 39.70107 -21.6592 -18.4141 18.662699 33.081257 -10.648664 14.485094 10.775577 49.067314 8.769198 -20.694086 0.7809434 -0.93103313 16.861128 41.217323 -56.976254 -13.322014 42.125286 -34.568726 4.256546 10.426191 1.203028 -32.55743 8.765768 -15.208582 14.054337 21.252653 41.58693 56.882168 -9.308887 -42.053543 10.1919365 -22.343018 -24.585173 28.340343 -0.51987433 25.770338 32.755394 -22.962158 25.272482 18.609358 32.321087 -2.2859054 4.468218 -10.058953 -2.7467334 52.17206 17.849745 -34.306538 -37.609573 2.981435 5.8397617 -17.608816 4.675347 26.204264 16.177078 -5.4167347 1.5762639 17.954945 26.20106 6.951039 49.137806 -3.4454665 -5.342883 1.3016824 7.353417 12.211937 20.745213 12.510874 6.888125 -24.874947 -2.0014448 15.017993 13.904155 10.477442 -19.310076 2.7078612 -1.9375787 4.5886054 6.7753196 -15.200184 -1.1992577 16.673717 -31.26712 0.42953962 -3.4171753 -16.655386 -7.5261602 38.930023 -11.495689 -14.597419 23.55309 -20.597427 19.945385 -64.02027 7.584602 -21.906546 3.1877227 -19.708529 21.391785 9.088424 12.043195 -16.47089 -20.676474 6.0421743 1.7818974 45.032475 -4.6670394 -21.171873 -6.1379137 -3.0598176 -5.6307874 11.75955 -12.293279 13.260015 10.668838 2.485585 -7.3009763 -11.175314 31.976635 23.576756 -2.148545 -2.539885 3.050889 8.427536 -9.966673 24.285849 -29.252325 -22.96374 -12.603377 9.859273 -20.505762 -3.4185143 -16.21846 23.245977 -0.9329644 5.6846504 -17.97266 26.90608 -15.481935 -16.149248 -9.457081 6.7986145 2.876156 9.365849 47.803436 -13.40586 -20.099833 26.252588 -11.879783 -14.568427 0.28484267 -15.237891 -5.5192127 31.640324 14.586505 7.4335914 -13.79659 23.833368 18.390182 28.362015 5.408274 24.115702 -6.370161 17.015564 -20.947605 11.943411 2.2760782 11.99908 18.662415	Tetrahexadec-9-enoyl cardiolipin is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadec-9-enoyl It has a role as a Mycoplasma genitalium metabolite.
73864	-2.970826 5.092726 -3.0278568 0.098882645 3.0390048 -6.0414877 -9.88055 -0.44950852 -6.6988564 6.3632145 8.6094 -4.0698843 -0.39129126 11.479855 -0.5236372 2.3700585 9.236959 -2.6835637 -12.228387 6.7007675 -13.546921 -1.4349084 5.388113 -8.729329 -3.7616365 -1.7354586 1.1161623 7.264709 2.5730548 -0.8364257 -5.461924 3.4942064 5.926092 6.994966 -3.0034614 2.8428016 13.248482 0.49002287 -2.7171166 -1.5221648 -5.032031 -0.4860407 2.3762949 -4.655863 -7.0821533 -4.8830814 9.846549 -5.7054167 0.6497901 0.9276472 7.132137 7.9878426 6.0895805 -1.9818071 -3.652236 5.5058 -1.2378422 -8.913329 -5.0712886 -2.5162275 3.477179 0.37149173 1.4163207 -0.21611826 0.6332637 1.6448877 2.516499 -0.041929975 2.453178 3.6150408 -2.8896062 5.996693 1.3212867 3.6594424 -3.7397764 -5.2810135 -0.7832963 5.041472 11.095347 -0.87961924 9.309194 -3.0985026 -0.13667437 -2.127154 2.747806 -5.814128 4.0216246 -0.1132139 12.102596 0.4135586 -6.8569427 -15.52297 2.3623958 0.7455969 0.6221745 2.273923 4.873274 -1.1633185 -7.8923116 4.2444277 2.347515 -2.5628426 0.12977523 -2.9159164 -0.47643042 6.215461 -1.2956519 3.7858562 2.8836703 4.326947 -7.8210497 -3.4051256 -0.5655093 -4.0298104 -0.6815466 -6.239037 -3.6083694 0.08761853 0.4823459 2.8423853 4.573088 -5.4738064 -7.9053717 -4.630208 3.0337713 -6.7860427 7.110937 10.562987 0.877697 5.979551 5.792928 -3.987683 -12.724095 3.8461676 7.6118345 7.7416987 -1.740926 -6.0620923 0.25164813 1.2858748 -1.6721003 3.9632545 5.627257 10.968249 13.21549 -14.146549 -5.0808873 5.3386545 -8.351776 4.171279 5.611589 -11.088787 -7.1088576 8.177315 -4.639234 -1.6986805 4.858388 5.37907 -0.70163697 -5.4463515 2.6905165 -1.6011544 -3.108841 -1.249088 -1.9636623 -3.0605407 14.682784 0.10726343 -3.6756067 -6.4938393 -3.1054642 -0.42179346 11.719263 -0.09918937 11.227367 -9.827388 9.991801 -1.1873611 -5.988543 5.0325465 13.88534 1.4135017 -4.611825 -3.8975782 9.688688 1.288602 -10.855079 1.7649843 2.8627028 4.4735904 15.269289 1.6682261 0.36806744 -9.889428 -3.209547 -1.3980205 5.4093633 -2.8401573 -4.412647 4.9733667 3.828648 -5.3814387 2.5282445 2.1199532 -0.2631475 2.169207 -4.772263 -5.2665405 8.558127 4.0782695 -3.0533588 7.876144 1.2260108 5.0171576 8.921613 5.165092 -6.0970583 6.182392 -6.9389396 -3.9084387 7.1268077 -10.722743 -8.176065 -8.789889 -8.782287 -2.3227785 3.4290287 0.4707961 3.2265363 -1.8452382 6.8406067 17.997456 4.3362465 -3.163147 -2.4244027 4.1773434 -5.149662 5.741273 2.9431167 -4.0085206 1.3773127 -1.7483668 -2.7635384 7.893084 -0.2247343 -1.3975877 6.537498 3.132335 -9.607197 1.6299977 2.0092857 12.806225 9.873929 0.20693828 -10.854684 1.4859561 3.4195523 -8.585552 0.46717644 -4.854896 -4.045953 1.9278749 -6.284292 1.9196031 -8.289928 -5.964246 1.078285 -0.8979502 1.8096297 3.6690433 4.2127438 -1.0777763 4.4337893 7.233457 17.960325 -6.3348813 2.6983445 4.681907 -1.2443902 -2.9150212 -12.047637 -4.6704464 -12.154961 7.409092 4.8372188 -2.5086064 -1.1157532 -8.429084 1.5806783 5.0276413 5.3969316 5.2457275 9.579625 -3.4937148 3.668517 -9.753853 1.8442767 8.328863 4.0179625 4.129417	Bisphenol AF is an organofluorine compound that is bisphenol A with its methyl hydrogens replaced by fluorines. It has a role as a metabolite. It is an organofluorine compound and a bisphenol. It derives from a bisphenol A.
97856	-0.65338784 2.9024138 -3.4925084 -1.8501095 -0.53915656 -5.793736 -1.8592858 1.3684888 -3.122931 3.248413 0.97383904 -6.2955346 0.16606762 -2.4151216 -0.9023948 -2.1376646 0.9807706 -1.6816651 -7.038419 2.7253633 -1.834166 -2.3514175 -0.44908443 -3.512417 -0.7318424 0.30406198 0.27077198 2.7565699 -2.6359768 -4.5691824 -1.3432199 -0.5912795 0.46183324 4.374241 1.6216104 1.5034995 -3.3082492 2.8776796 1.5280975 4.4369726 -3.7105868 2.1455083 -1.5646994 -0.07817556 -5.1890225 -0.39019042 -0.7703606 0.34616902 -2.3335655 2.911442 1.6771986 1.1501716 0.34782112 2.0581937 1.8567133 0.5934202 -0.34725666 -0.21397105 -1.0846815 -2.6850436 1.6993359 -3.1131392 2.6966844 2.398514 -3.6306205 2.6527145 3.2604258 2.3128786 -0.6418571 1.2484196 3.276568 3.089528 -5.054789 -0.46757 -1.9566156 -2.161145 -2.0045738 0.08604026 0.8799783 4.745233 -3.2751966 -3.549252 -4.0619454 4.58355 2.0744777 -3.0781603 -1.4218771 2.3182511 2.246403 0.5937179 -1.4335682 0.5109439 -1.7102821 2.8824809 -0.9118032 0.5173157 -0.37670273 -2.9216332 -1.4599624 -0.101835325 2.4705443 -0.012837455 -2.9882584 -2.2098734 0.41620082 -1.532794 -0.5993053 0.4115679 -1.2527674 1.686158 -1.8197557 -0.029864162 -3.0419648 0.15236783 2.0480824 -1.8528699 2.8969393 2.122438 0.22942522 2.9412367 0.53337616 -0.75969625 -2.1167622 -0.7539223 -0.8475773 -1.2812717 4.397104 5.255311 -0.7688684 0.23418058 3.9815707 0.036751017 -2.0427477 2.8431203 1.9445682 -1.9239285 -1.3980469 0.7749276 7.0657334 -0.03079922 -0.98082274 -1.6473124 0.14628316 1.9777246 5.5952044 -4.1894445 -2.5978127 3.9218779 -3.0070317 0.9984338 1.2381381 -0.86590236 -2.122387 0.27079216 0.87955374 1.2830034 5.030167 2.975247 3.4850235 -0.90791535 -4.914288 -0.4243505 -0.18207946 -2.214186 0.80255497 -3.7098112 7.104932 2.3298962 -1.748981 -0.81859684 -1.6427045 2.3881395 2.8817382 1.1498712 0.48243338 -0.82867897 5.384613 3.646357 -3.1851687 -5.1385007 2.2648728 -2.6196134 -3.8170083 -0.592644 3.0970268 1.8861041 -2.8572514 -0.92932844 3.4536884 2.462501 6.6142426 3.8473067 1.5512949 -0.9585573 -3.6464083 1.7991886 3.356036 1.5107117 1.8222585 -1.5709126 -4.2450595 -2.061502 0.25414798 2.976366 -0.5756331 -1.230208 2.5021229 1.2165818 3.2401059 2.6238573 0.30605194 2.1678505 0.68431973 -1.3108387 3.5801258 0.4681506 -2.6892931 -0.98338836 3.2421956 0.004264489 -0.59738624 0.20160975 -2.3037658 2.955111 -5.3954644 1.4659734 -2.2830987 -0.11104672 -3.8961263 2.2395017 -0.096444085 1.5038483 -3.8169208 -0.42833993 0.32656273 2.515632 2.9227118 -0.9223616 -1.0347505 -1.6242378 1.156917 0.88047814 -0.8630305 1.0793387 -0.18628716 -3.5167303 0.5360303 -0.45215723 -1.0952016 0.38234293 4.4014435 0.28284162 -2.8767126 3.191101 -0.22611621 2.665141 2.8841767 -3.0491352 0.67122763 -0.9696154 0.91571987 -4.0941215 -0.31181794 -1.5491917 0.4308495 0.8846929 1.9956161 1.9160845 1.8561281 -1.2236972 -3.44915 0.8110037 2.509981 2.8394926 1.6240928 0.19281968 -0.8112688 -0.84334457 -1.2338488 -0.9300027 -2.5050187 -1.6455362 1.76295 -1.4036747 2.4188669 -1.9516273 1.5206243 -0.08443564 0.6674708 -1.6805736 4.74751 -3.268298 1.8001925 -2.0367427 -0.641265 -4.1318803 0.9303742 0.7094915 3.6583219 3.2652657	N-amidinoaspartic acid is an aspartic acid derivative comprising aspartic acid carrying an N-amidino substituent. It is an aspartic acid derivative, a member of guanidines and a dicarboxylic acid.
25245954	7.731281 10.891322 0.39296877 -12.015054 -11.578255 -13.260456 -4.2598467 13.438938 -0.5543056 5.1656585 3.5712776 -15.484094 4.194699 16.955135 -2.9360425 -15.170995 11.421344 2.4725482 -13.9076 4.0406604 -18.714352 -18.294243 -12.594171 -22.931328 -4.5131526 11.589707 8.970656 20.43646 -8.7293415 -14.8146 -16.838976 -11.950988 9.560871 14.558235 7.0398917 11.553634 2.9177668 18.386715 -4.3041806 19.999212 -8.05864 -11.499497 9.608036 -12.152351 -12.708183 7.0330234 5.309863 -6.3419676 -3.902999 1.595747 13.269133 -2.8405411 13.628784 21.105072 8.309767 3.7701497 5.3748083 -14.470552 -8.352939 2.9207118 5.3501434 -7.6825237 -6.409162 11.423821 -1.2805516 -1.5234514 2.4391346 8.357892 8.3859625 -5.7084002 11.235441 4.88483 -18.33495 -11.277228 -7.9782357 -8.446302 -7.9445877 7.2497373 11.73184 12.720238 0.24498887 -24.157421 1.2834784 4.439597 2.494885 -0.7608173 -0.044809572 16.641783 1.3493421 -6.8011303 -8.424958 11.1763 4.1777024 -1.5116048 -9.019574 11.980213 1.6400698 -2.7032955 -6.2110715 -2.273406 7.3745775 -17.658373 -21.021599 -12.514014 -7.9735208 2.033992 3.9402742 -11.751114 2.7403357 10.595685 -6.7369375 0.8074575 -18.214437 -5.568888 9.92692 -7.3880568 14.384171 -10.116482 7.8639264 19.047667 20.04356 -5.456066 -17.18139 -11.21282 5.4334784 -20.470396 17.245228 8.440218 0.83565277 12.931503 18.883612 -9.425912 -20.059036 1.908792 26.215353 7.3439317 5.65773 1.4669044 34.85877 13.450499 -10.4170685 -4.209676 -1.4988127 20.287498 14.595143 -20.107985 -2.6654072 9.908215 -8.6799135 8.153617 4.57351 2.4267452 -36.114113 -8.960739 -6.469291 -1.8558683 22.897316 12.718214 13.571049 -9.669075 -22.381828 12.734875 -9.003661 -19.740961 3.4667964 -18.981024 12.5416355 9.86681 -7.054957 8.757176 -3.887644 2.0140972 11.45617 1.2343088 3.5447264 -4.664389 13.433554 12.754081 2.1551638 -4.22768 21.13544 -3.6719432 -12.270442 -3.837475 14.241761 -9.937826 -16.991655 14.230594 7.198063 10.741892 26.9082 22.814665 -0.58119994 -3.5024388 -17.01562 7.7113523 7.5413175 1.9614772 0.762996 -9.971507 -16.458391 -10.851754 10.351411 14.866516 -7.555089 -0.24496385 8.238116 -1.0404426 11.208177 10.554215 -3.3366673 11.704286 6.2735615 -7.059605 18.17043 -7.7980204 -10.543611 -11.724846 4.6415153 4.745684 3.5181756 -7.2902822 -15.717895 11.967625 -28.671694 -9.179068 12.802792 -6.82592 -5.279627 -12.265404 2.2678597 6.6061473 -3.5395288 -15.732317 8.923376 1.7737309 21.517103 -6.870281 6.0025873 1.5943669 15.749367 -7.131998 -16.060352 -2.8750162 3.9036329 -12.83816 8.363713 12.835196 -2.1643288 -0.14463921 23.599154 9.076586 -8.013279 6.2850447 -6.270737 2.47098 22.565422 -13.799951 0.5166511 -19.34529 8.779909 -18.75605 -4.423144 6.9906316 -14.502712 11.822723 0.13709964 -4.568139 10.62825 -3.3948596 -7.5786276 10.427502 23.12109 26.911629 12.064307 -3.7573524 7.2723475 3.8836684 -14.891289 -12.729138 -18.563972 -6.159127 -11.171197 -8.176156 12.981585 -9.276847 3.4519618 -2.0765524 17.55162 -9.976025 24.738625 5.005971 18.945862 -5.082717 -2.9570186 -12.920034 3.994523 1.4080198 17.612865 9.389787	Precorrin-1(8-) is octaanion of precorrin-1 arising from global deprotonation of the carboxy groups. It is a conjugate base of a precorrin-1.
10247560	-0.4720657 6.119083 -3.1427896 -1.1757671 0.6694149 -6.7929735 -11.324881 1.1936917 0.2862618 5.6875315 6.4035454 -9.593675 0.2475845 15.423354 6.8335295 -1.5434172 5.70589 -0.23856694 -15.572979 5.6958137 -4.615297 -4.496783 -4.4189744 -3.680979 -4.6206164 0.55486673 -2.7522285 11.87561 -0.4345584 -3.4006677 4.548204 -0.11843843 5.011081 6.7248125 6.5213175 2.1014597 0.25762624 3.9016318 2.6274703 -5.4125233 -2.2879803 3.4537551 1.3380804 -6.1085253 -0.059551507 -7.0913544 6.446464 -5.22453 2.3166587 5.1813755 6.1558685 -3.9926176 6.330438 3.733292 0.6269133 1.9322582 -2.0491807 -3.9071403 -5.714442 -5.221059 -0.35075366 -3.5454583 -2.0378256 5.5443616 -1.2052753 -3.4894269 0.6038064 2.8834896 0.46466935 4.056127 -0.38879257 0.73326325 -4.909686 -1.0613303 -0.15251717 -0.65817696 -5.704144 11.757378 7.8735723 8.255031 -1.0125296 -3.865301 1.500879 2.7979314 1.629002 -2.0995874 1.5089631 -4.3467 11.184186 -5.19093 -2.354472 -3.942347 1.4167246 -2.0299075 0.8919431 2.3772485 0.3375258 0.3750221 -2.1269128 -2.2299206 -0.08480917 -7.5108657 -8.695634 -1.9807845 5.224979 2.9143956 3.6839948 -6.3559813 1.2210941 2.3250582 -4.5636287 -1.9656609 -4.225665 -2.7529094 10.457581 -3.632722 3.3966227 0.7272548 6.4869313 5.8392267 5.7173204 -1.5126541 -7.225475 0.17749457 9.255531 -9.7604685 12.084035 3.4977837 -5.0811605 6.682617 6.0772552 2.8542116 -10.687145 5.047918 13.037313 3.9159234 0.6121628 0.30079713 5.066231 9.266277 -2.8018787 -3.0483136 -1.4472934 5.771651 7.160985 -6.315316 -2.826446 4.0552793 -10.722043 1.8700067 7.3609986 -2.1745744 -15.149007 2.234703 -3.2717772 1.7881331 8.838219 2.8782957 4.1214128 -7.8822036 -5.5153937 -1.3104342 -5.7652907 -5.2166452 6.629049 -6.3112607 11.562891 7.1063404 -2.0459952 -3.1960437 -0.6365797 0.34930682 8.036637 -3.3114076 3.6515288 -2.581697 1.5120742 1.7640333 -0.78604615 1.6198993 3.4912918 0.007735394 -2.224227 -6.5170565 8.775473 -3.1958065 -5.322985 2.364004 2.3972697 1.38934 6.990931 -1.1046125 -0.20940153 -0.59227794 -4.54612 -0.45203975 -0.23013715 -4.749064 1.2376012 -0.37258738 4.8518367 -6.8307323 4.1652145 4.541902 1.7395085 2.802982 -0.709967 -4.0225625 6.65915 3.9873362 -2.9619792 7.73888 2.3686862 1.6368272 3.1473467 4.42176 0.70166016 6.051303 -1.0119325 -3.5606017 4.9177027 -14.700311 -6.244019 1.1754094 -6.855097 -4.2266774 5.246363 -6.8092313 2.1299572 -3.6112823 1.3071618 7.7520137 2.304578 -3.8160522 0.12160829 3.5106943 2.3234766 -0.31286076 2.3488464 -2.6103566 -0.3873681 -8.092546 -4.7088056 -0.062460963 -0.14121692 -1.2019559 3.9047768 -0.29774597 -2.281291 -1.27632 1.5513282 4.344208 6.0867796 2.0654523 -0.94795966 3.2707086 3.8565392 -9.503412 -0.18389659 -6.304885 -4.10493 -4.313828 -5.592763 4.4752693 -6.4732075 -1.3353947 -2.0756042 0.98819274 0.34118593 6.149364 0.93642104 -0.77345425 1.1012514 5.42582 12.127688 -5.285055 5.7531624 1.9329526 0.80331415 -1.6672832 -7.8424883 -6.50987 -5.57582 7.0676064 5.7077684 -7.314186 0.85192806 -0.6392784 4.482891 -3.1215508 1.1366036 0.45700687 9.590083 -4.217545 1.1164049 -7.299968 1.7775204 0.17306009 -1.9468226 5.667733	(R)-iclaprim is a 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine in which the chiral centre has R configuration. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an antibacterial drug. It is an enantiomer of a (S)-iclaprim.
134160279	-4.6902175 11.696473 5.044983 -2.1773999 3.0011022 -31.210505 2.4632185 -0.16857055 17.657633 7.0754676 -0.9706275 -8.548128 -17.164276 11.482844 7.523578 -3.4510863 8.815229 -12.666852 -40.921246 17.324448 -10.913551 -25.481838 -17.495619 -9.730036 -15.104316 5.795704 2.086329 11.556983 1.9541657 -10.727997 4.5907383 -3.4485145 3.9522045 14.931223 29.302505 0.5003343 -9.595219 19.726706 1.5242809 1.1131408 -17.590464 3.8948865 -3.9927373 0.8798659 -6.8783364 -1.5969179 -2.8214064 11.203058 -0.25944325 35.232357 11.439987 -4.665956 16.89343 1.1599435 25.1802 -0.32542646 -5.5285144 14.981959 -5.624299 -3.9249845 4.8188896 -12.577478 2.7747085 11.324373 -8.386123 0.12422818 6.6456265 6.7687445 -0.68538094 -11.99531 0.38272798 6.9207788 -18.82745 8.885588 -0.751196 -10.476428 -27.910122 19.689384 -0.5848558 6.0758567 -18.938381 -10.815737 -7.906942 6.8794026 9.5861025 -4.3428197 14.067295 3.8739035 15.858533 -7.0769453 -3.195699 1.4072547 -0.47724 4.5573387 -4.2128534 -8.115969 12.440357 4.105062 3.6133397 -3.6056087 17.00582 -1.0222162 -21.005081 -0.57995343 13.879919 8.18033 -1.031993 0.61122334 2.5450706 10.593326 -13.822592 11.123447 3.891547 -2.9935827 24.005222 -15.934181 -5.6812987 8.997846 17.072935 13.834794 16.783998 6.969357 -19.45143 -5.5891166 10.158759 -35.343067 28.489136 13.837298 -20.43295 14.158346 2.667735 3.206395 -20.324892 28.016893 34.703697 7.2803297 8.382327 -4.797486 26.725214 22.288986 -14.784139 -0.05338297 4.8392158 7.1919436 35.632965 -14.17667 -14.254253 29.224503 -23.579067 3.88314 15.101351 7.444063 -14.564757 7.324034 -3.055288 10.15241 30.906631 17.316217 33.534367 -8.122507 -30.534288 2.544277 -14.773301 -1.9797909 11.075746 -3.468503 45.057182 14.832564 -17.933826 1.1672353 14.742571 20.299873 11.265929 -3.4235725 -5.339687 -0.44057634 22.032578 20.361029 -8.760568 -7.4830103 -17.05737 3.5398839 -16.60581 -0.72440094 3.5510514 -4.946703 3.6719487 -11.843758 6.5690823 0.4418057 11.60396 11.6155815 3.4306583 10.242906 1.5315034 10.451273 1.948529 3.198507 5.2701893 3.8259366 -0.64552295 -2.8733084 10.115222 23.100317 8.571603 -3.0204322 -5.1501565 2.0201514 -1.8084973 12.269698 1.525542 -5.399612 -11.268159 -9.545314 -8.627215 13.64391 -3.7687576 0.42355514 7.215968 -9.523097 -3.9769032 -0.9032408 -0.9629703 15.169301 -10.938043 -15.448862 -17.193785 4.2946553 6.367083 8.704489 -0.39638305 4.804141 2.8622775 1.1587594 -4.153476 3.0778584 19.934307 -0.95797014 -22.488602 -9.66389 -5.080874 -2.4027953 -0.34747985 -3.886324 14.887633 4.4329634 3.947915 -11.824835 -3.8136554 -3.4128156 7.066399 4.7181673 -9.834896 11.042376 10.339194 12.636395 1.6518116 -25.995295 -10.513884 6.120775 -11.666657 -9.691882 2.8945737 -3.6966372 6.0255737 -6.4024844 11.455242 7.1119666 17.13074 -3.5929265 -0.55055827 -0.7088476 2.8214839 1.0826468 24.13944 23.236074 -4.0156837 -12.122199 12.100676 9.714401 -0.7314239 -6.8751817 3.0405488 0.24935403 17.266771 -13.716501 -9.12993 -6.737173 20.391432 5.999885 8.358339 -9.202329 28.342852 -3.5044951 7.500381 -25.04823 -3.220224 -6.4945827 12.471768 7.02918	Beta-L-Rhap-(1->4)-beta-D-Glcp-(1->3)-[alpha-L-Rhap-(1->4)]-beta-D-GalpNAcO[CH2]5NH2 is a branched tetrasaccharide derivative consisting of a linear trisaccharide unit of beta-L-rhamnose, beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->4) and (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.
71296174	-2.1596007 2.9061294 -2.1046233 -1.7435691 -0.36599573 -5.2762585 -4.22796 1.3274089 -2.3558655 1.8654656 5.859904 -6.2781773 2.5675395 9.951806 6.9463215 -0.040765528 3.138548 0.17540324 -9.513323 5.5849295 -4.1738124 -4.157156 0.5056422 -6.034379 -0.09147325 0.43199593 -2.0085354 7.9296803 -1.3800118 -3.2006953 -0.21234751 -1.3867927 3.8943052 4.148342 0.48858032 2.2120552 1.118649 1.6995107 1.2285233 -1.5126952 -2.8542106 2.2068164 2.5030038 -5.540672 1.9830458 -3.9469686 7.398719 -4.959753 0.120590016 4.952781 6.6042743 -1.3128606 2.904569 2.4190187 -0.7177464 2.521953 -5.7578154 -3.6739652 -3.2566204 -0.37914258 -2.9595826 -1.4269589 -3.18267 2.7964396 -0.58726245 -0.9642687 0.21909016 1.1999564 -1.385978 2.640465 1.7289548 1.6261477 -0.3147989 1.1834031 -2.1333644 -3.6324472 -6.255081 8.729902 6.439813 6.219232 1.2792883 -3.5029657 0.8826683 0.4940255 0.44683468 -2.4373283 0.21319821 -4.390919 9.629819 -3.3545892 -0.6360849 -6.5038915 -0.20102774 0.013388813 2.047123 1.3887556 1.8683605 0.06953977 -5.425979 -0.5024184 0.12944174 -6.3202524 -6.5226674 -1.7680486 5.4135985 1.3237392 -0.29009676 -5.594469 0.8930971 0.9916782 -3.445408 -2.253827 -2.3932295 -1.4444289 5.7554812 -2.9514387 3.1151664 -1.1397241 2.185986 4.8092127 1.9279151 -0.3537863 -4.3182783 -1.7447436 7.116641 -7.1171174 3.8084176 5.499508 -2.4515903 1.2804871 3.2620301 0.58490556 -7.6254215 -0.7498435 7.94002 5.528012 -1.1139134 -3.3492224 3.0385027 4.997051 -3.0138483 0.68882036 -1.1835532 2.9252367 9.192734 -6.1963553 -2.2741647 0.7101186 -4.986204 2.3230007 7.8457885 -3.7108822 -11.243854 2.6109123 -2.7786472 3.0351164 5.2113204 0.8784932 -0.7268683 -7.0024304 -1.9878026 -0.21118048 -2.0383847 -0.85438675 5.747592 -3.5915709 9.659354 4.126996 -3.4101791 -3.8571327 -0.09141745 0.0994426 5.233827 -0.90725076 2.7805414 -2.600861 2.9976392 0.50510526 -3.9603877 2.6527834 4.5457463 -0.11789098 -6.9657364 -3.0495284 3.4996915 -1.758376 -6.9058175 2.5743604 -1.3885732 1.93577 4.9185925 -1.0370227 0.69028825 -0.5407537 -4.480354 -1.2422788 3.9433267 -2.5052295 0.165026 -0.61988294 3.184384 -7.6152368 3.0788121 2.2888494 0.49188575 -0.4822066 -1.5083648 -1.926038 4.4142475 3.3541472 -1.2807914 6.362618 0.9854197 -0.41369075 4.3414783 1.524084 -2.6143234 4.1832123 0.29362193 -2.5445235 4.2143145 -8.93393 -4.5844636 -1.6289923 -6.015087 -1.3497437 4.8556457 -2.309124 0.87902194 -3.5610673 4.0422573 9.2960005 3.3216655 -2.8463562 -2.4929438 0.50933826 -3.2092261 1.7507088 0.7191622 -2.5697467 -0.44771683 -5.6877785 -3.5818996 1.132437 -1.1174259 -2.3488457 3.3413613 -0.89992094 -3.572618 0.25791305 0.028033055 5.692139 4.3494973 1.7895639 -2.415246 0.35983017 2.188135 -4.7017374 0.23016247 -4.6911745 -2.4670348 -3.016631 -5.9790144 2.9164598 -7.1824636 -1.8003724 -1.3506331 0.3066669 0.62688255 4.0955377 1.2033612 -2.2630754 -0.7616621 8.592238 8.103172 -4.6421194 4.1178226 6.04013 2.4078293 -1.4693925 -7.1675506 -7.0957 -4.8442464 6.487678 5.5981617 -5.0177774 2.0433433 -0.21993724 4.8683686 1.4385167 0.08243456 0.873169 6.8990865 -1.5925269 2.4330828 -3.443624 3.0473611 -2.7013192 1.2244539 3.8958821	7,2'-dihydroxy-4'-methoxyisoflavan-4-ylium cation is an organic cation obtained by abstraction of a hydride from position 4 of 7,2'-dihydroxy-4'-methoxyisoflavan. A reactive intermediate in the biosynthesis of medicarpin.
1549093	3.1548529 1.551639 -0.06953242 -0.9368174 -1.1033751 0.6404814 -2.1780598 0.40825087 -2.0887945 1.9472768 2.2319777 -1.4744358 -1.3707306 1.5987691 -0.9163271 0.9855301 2.3443043 0.36271414 0.3226699 1.60257 -2.5642416 0.6363229 -3.7366214 -0.0853876 -1.6068318 1.3031777 0.47300142 3.602582 0.4897566 -0.22833106 1.6409762 0.8601544 -0.61929137 1.9357129 4.1305737 -1.875393 -0.013065305 0.103473514 -0.13052659 -0.6999826 -2.980909 -0.558735 3.432449 1.0611943 -0.059492067 0.47814733 1.5795361 -0.97689456 -2.1215928 1.223086 2.538271 -0.60339797 0.0873106 -0.6577137 -0.09724628 1.7246653 0.46273172 1.9333591 -1.7345204 0.32647353 2.449825 -2.0549614 -0.9099131 2.3106692 -0.10039055 0.31461084 -0.63787365 1.042898 1.1401627 -1.2716892 -1.1413707 0.76072574 0.1253049 -1.1798892 0.9450044 -1.4617842 -0.16011967 3.9302006 1.0059276 1.4832809 -2.6969695 -1.5825839 -0.44173697 2.9976945 2.0054321 -2.9869483 1.5249023 -1.9065257 4.398992 -1.4887729 1.2225033 -0.99913514 -1.4984262 1.1873573 -2.1924417 2.5992413 -1.9588763 -1.0044838 -1.2335845 -0.28490216 0.5955406 -2.7907114 -3.0266964 -0.0375985 2.6667988 0.61747074 -2.313237 -1.3354957 -1.9406695 1.8212794 -1.3548093 0.29007822 2.2154727 1.3396361 3.6847267 -2.5538478 0.14489397 -0.6679784 2.9049864 2.020618 0.11125119 0.9458242 -2.008688 -0.5669515 1.8094876 -2.4447532 2.9727476 0.46779215 -0.25550073 1.6348596 1.1719979 1.917557 -4.241226 2.3980124 3.000272 0.40168184 2.887159 0.21808273 1.3434343 1.8315146 0.13170394 -0.32851788 1.2452778 2.3600488 -0.22607864 0.42426142 -1.5053759 4.031956 -0.1756802 1.2947732 -1.2031122 1.3730185 -1.1413802 -0.13554081 0.6068007 -0.9595056 1.5577489 0.5934004 1.4257478 -0.8805065 -1.7173256 -0.4090493 -3.2026556 -1.0715456 -2.4957778 -2.9290423 2.6252403 1.1377879 -0.3340187 -0.55801105 -2.172612 -0.23355798 0.9533924 -1.2432417 -0.8642125 -0.054728106 -1.8791673 1.3829619 -0.8188901 0.14312184 0.573766 1.0889796 -1.2380444 0.9394665 1.2706454 -1.0955335 1.5842218 -1.2514836 -0.15696466 1.3371179 1.9057703 2.558123 2.142855 -1.0326629 -2.2515028 1.4802428 0.045136087 -0.808848 0.86991113 2.0994263 1.8956492 0.45322436 1.2424127 2.1952295 1.7988411 2.1048522 0.6934365 0.6459607 -1.0322504 3.4324653 0.600822 -1.3710669 -1.0582528 -0.021021374 1.3303387 0.30387133 0.37650937 -3.0888443 -1.1373522 0.6628866 2.4094028 -1.1563969 -0.074154966 -1.4740536 0.96835107 -1.9785591 -2.0617445 -1.295811 -1.8446455 2.0742548 -3.2526445 -2.06428 1.448946 1.4039357 1.0580676 1.3654315 0.12503958 0.70999485 0.949759 -1.0105054 -1.5146419 -2.0707145 -2.1609275 0.41573378 -2.591893 -0.12200457 0.34667346 1.3744825 -2.0505779 -0.48844826 1.6933967 0.35672122 1.9575245 1.6788541 0.11038084 2.7443125 1.1411877 -3.3530946 0.2590952 -0.86242104 -2.5424418 1.8885086 -1.1567976 -0.32671642 -1.7415557 -1.3062993 -0.117414795 -0.93833846 3.3582861 2.7494643 -0.5690165 0.019493937 -0.98412985 0.5769169 2.5062766 -2.3386762 -1.5787182 -2.4512377 -1.8733115 -2.44239 -1.8217521 -2.3332534 -1.482221 -0.007919058 0.34971887 -3.4021506 -2.437723 -2.134178 1.8837199 1.3402896 0.17959385 -0.67389315 1.755195 0.16371088 -0.4631625 -3.3881032 -0.023512453 -1.4505677 -0.959641 2.223558	Cyclohexylammonium is an ammonium ion resulting from the protonation of the amino group of cyclohexylamine. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a cyclohexylamine.
5283956	5.8304524 6.4457483 -2.8439875 -3.035105 -4.8084097 -8.268315 -4.180078 0.9946752 2.7780957 8.452664 4.6572194 -7.9391227 -2.5420022 10.485902 0.8561824 0.99739677 11.047173 -2.9303296 -11.90043 6.462245 -7.682741 -10.548472 -8.3758955 -3.0060155 -9.0574465 3.7212331 2.7991877 15.578331 -1.1407224 -7.270564 0.5888292 1.2714778 -0.36383042 8.86465 12.124127 0.45995593 -2.5080802 5.6822643 -6.2425203 1.1015457 -7.19576 1.3390491 9.708028 -1.3290462 -4.840585 -2.6695602 3.0107472 0.13562506 -1.8832495 7.2640743 5.608917 -4.2694707 6.846938 -0.4796738 4.021697 5.6587305 0.09366965 5.928081 -1.514219 -1.2583816 6.2550983 -7.802715 -1.9310225 11.490595 -5.019586 -3.2457085 3.8202364 6.6933126 2.4521086 -5.751856 -4.0540004 4.8929677 -7.660646 0.3708644 4.3399515 -6.3538322 -5.5767436 8.906424 4.692434 4.823589 -3.9444716 -3.44353 -1.7958882 9.000723 2.3531537 -7.982872 5.110646 -2.9403832 12.97674 -5.9666815 4.3019533 -1.0860076 -2.4718375 2.0790372 -3.8907325 5.285994 0.31918174 1.1395794 -4.0864944 -3.487811 1.8101338 -7.8774714 -10.469229 -0.51350135 7.0169525 5.1521363 -8.977741 -6.2568097 -5.8694916 9.207573 -9.936628 1.8596467 5.416712 -1.0126752 7.3399143 -7.052024 -0.37328696 1.2623395 6.9209237 8.75985 4.786813 3.1310189 -6.2213693 -3.0912912 7.255853 -12.533025 11.821221 6.0100975 -6.9670634 8.665902 4.98642 2.3812003 -10.35651 3.2170136 11.044617 1.6463201 6.5222745 4.4063005 10.628994 8.852448 -7.0284743 0.97855943 1.3869386 5.8032336 3.484666 -4.7131705 -8.413583 7.116026 -6.3175936 0.74237156 -1.2815788 -2.413607 -9.499839 1.8342675 3.8039894 -2.6017313 9.448344 5.628216 8.646014 -4.0163193 -11.084279 1.6087384 -7.967161 -4.8608127 -11.346434 -3.531503 12.112192 4.2440114 -8.145007 -3.0862122 -0.44189098 5.2976365 2.3525028 2.6924083 -3.4711258 -3.3293097 3.3415833 11.416129 -3.364613 1.6556245 -1.7278875 4.9885726 -8.33941 1.1427473 5.7283316 1.0326936 -1.2886207 -1.690055 3.984512 4.776414 8.259841 8.310254 5.1231594 -6.5723987 1.7524145 4.053134 7.162961 2.4089541 3.1836076 4.1845818 2.9546149 1.2214751 6.7887583 8.963565 5.143799 4.278891 3.812533 -1.0984021 3.046727 6.4901524 1.7845947 -1.0479641 -6.5345764 -6.4617243 1.6336826 3.3868463 0.38162902 -4.0836134 0.3697339 -1.2971053 2.9457061 -6.509817 -4.746125 3.352164 -2.3685958 -8.234723 -5.784056 2.3524673 -1.0002888 5.3383174 2.7577677 -0.62083936 2.6225336 0.41501105 1.1572239 3.6482663 6.873877 0.9660395 -1.7986364 -8.5144 -6.470903 -2.0424957 -5.385483 2.8552427 -3.4565296 -1.3780739 -0.8310473 4.022515 -2.5698538 -6.4188137 5.4011407 1.4529182 -4.5962954 3.521766 0.6707621 7.4824877 6.971777 -5.397275 -1.1810297 3.313845 -5.8342104 -0.39125407 -3.8384116 1.6374013 -4.5572405 -3.327616 2.8552504 -3.29087 6.07843 -1.8598776 -1.7513133 -1.6877594 -1.6481721 6.2694063 9.935203 1.2339295 -1.038013 -3.2432458 -2.841745 -6.581775 -8.9281845 -3.6035213 2.1640205 0.4028105 2.328491 -9.499059 -11.660147 -2.8438861 11.433345 3.8946714 3.4481897 -3.6382565 15.289269 -0.38839534 -4.78397 -13.949729 2.671402 -3.2051773 3.889841 5.6217585	7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid is a 3-oxo steroid that is cholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a 12alpha-hydroxy steroid, a dihydroxy-5beta-cholanic acid, a 7alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate.
5235308	-2.282862 4.6898518 -5.6524916 -2.3157704 0.2906308 -6.1675324 -6.9469633 2.3194263 -7.3377733 6.2722163 5.72353 -7.716852 1.6511844 5.4630933 5.4028754 -1.5100001 2.1928146 -1.4218686 -11.2639065 4.5775757 -4.628967 -1.7864916 0.42831138 -6.044032 1.2025872 -1.5576513 -1.359181 4.901803 -1.1893042 -9.821835 -1.7143086 -0.32941994 -0.20280947 3.9123394 0.45747173 4.225028 0.16340688 4.0851874 1.1493211 1.5545423 -3.9983897 3.4737008 1.0562073 -2.460309 -1.8445061 -1.4514632 6.7009163 -5.937863 -3.423365 2.391173 8.020267 -0.9293513 3.723194 2.8113034 1.0707272 -1.6739957 -4.0371757 -4.9432654 -5.348207 0.8663215 0.94376755 -0.09390262 -0.49583024 1.7785165 -3.3309817 4.282698 0.3690226 -0.024323836 -2.8883886 1.8420572 0.60203075 0.4268854 -4.420741 1.664161 -2.9937518 -1.9297328 -3.896766 1.9315293 7.5827107 7.5448775 1.27726 -5.4400454 -0.9886203 2.0079386 -1.2735742 -1.35728 2.1239228 0.1927613 4.535153 -0.29753086 -0.3153032 -4.0417933 -3.1721504 1.3197136 0.937941 1.6146603 1.5762417 -2.8620465 -4.12 -0.971116 -3.9485333 -3.5761125 -4.2100573 -1.7686512 4.473658 0.6019107 0.9326948 -5.786152 0.76828194 1.3092287 -6.257172 -1.1462044 -6.8119626 -3.7313836 6.226063 -1.8787122 4.8147883 2.3869123 -1.3456295 4.5124626 2.5590737 -3.6001084 -3.0434911 -2.2664042 7.7149887 -5.1364856 4.1554565 8.047049 2.294035 2.5575085 6.4651585 0.15692058 -8.009374 3.6293757 2.0565865 0.94485825 -2.3853562 -8.194968 1.1002395 2.5856977 -3.464577 -0.57292813 -0.564779 0.96727675 10.056727 -4.1078577 -0.29645255 1.2819003 -5.5545554 0.6904426 7.9990025 -7.099133 -9.136616 1.1968862 -0.38848436 -2.5564253 2.3518262 -1.5622776 1.261329 -5.5107484 -1.3019868 -1.1011118 -5.27265 0.36981595 6.09345 -3.418318 10.361665 5.1598845 -3.4436834 -2.468576 1.5563567 -0.8104151 6.541385 2.363187 4.755769 -3.0935247 6.1720285 0.93965435 -7.1548653 -1.4935786 8.1268835 0.47865385 -4.979296 -2.1050818 2.5720327 0.09923375 -8.599278 4.0034995 -2.313888 -0.44283354 8.866887 -1.4145435 0.7276407 -0.94361854 -5.976165 -2.727439 3.1689205 0.4850369 -0.8407222 -1.2788006 0.19092709 -10.835577 0.3619671 1.7800713 2.9233031 1.1634494 2.998271 -2.115918 7.518904 3.2769048 -3.908616 8.8640375 4.263659 2.5809488 6.0962234 2.7449448 -2.7286913 4.428106 -0.44993955 -3.8413205 0.20290214 -9.833861 -5.314547 -2.289051 -6.9296765 1.3489873 7.719963 -2.7042847 0.8953237 -3.3938832 2.9846528 9.120666 -0.10182619 -1.1193541 -1.9506755 2.7641673 -5.258868 -2.02963 1.2388792 -1.6143564 1.2728362 -5.20545 -1.6846676 1.1893479 -3.3768234 -3.3290262 5.192894 0.33023846 -3.327076 4.534924 1.8832382 4.767247 3.9857633 0.68947434 -4.479862 1.4607183 2.9716856 -4.3247967 1.7347918 -5.494637 1.038497 -1.9405084 -4.834266 1.9255276 -6.9014244 0.07132608 -2.5124562 2.8423948 0.9052742 6.331024 0.14447647 -1.4454924 1.859165 10.294814 8.450103 -7.375341 3.5608296 6.4704137 2.205301 -1.2363834 -8.013931 -8.591049 -3.380618 6.121936 3.6701121 -2.806171 8.28819 -2.0805798 2.0927067 0.54473716 1.9183375 0.2361866 6.001603 -2.4891162 1.9455396 -4.581089 2.2434757 3.7119782 3.1168137 3.3432298	Methyl red(1-) is a benzoate that is the conjugate base of methyl red, obtained by deprotonation of the carboxy group. It is a conjugate base of a methyl red.
135398749	-2.4198294 8.840254 -3.8854122 -3.0874975 2.7725976 -6.2319183 -7.053979 7.155247 -0.13722828 3.2936556 4.716585 -8.104867 1.3225236 9.314291 3.1516206 -3.239535 0.97828937 0.5672936 -13.051059 3.666117 -6.589252 -4.2102337 -4.625859 -7.018194 -2.7189915 -0.24396199 -0.6563229 5.8650203 -1.3215857 -6.1915865 1.1548669 -0.3805093 4.3612504 6.337296 3.5917733 6.467144 2.1327503 4.0437837 2.581744 -2.0855732 -1.0336881 2.4786634 -1.804983 -4.440046 -5.0783567 -1.9080296 6.53294 -0.5400439 -0.265779 4.0252357 7.1473327 -0.6076002 3.1121135 5.6122203 0.6179443 -4.322077 -0.24218021 -5.9615235 -5.1517987 -2.229071 -1.0051819 0.23213416 2.2702992 0.68635213 -4.4350924 1.5256107 0.24804586 3.417886 -2.0071802 3.1111531 0.8810432 1.1758178 -6.4201465 -1.8271728 -3.4939158 1.3379586 -5.5657005 5.104908 6.8005905 6.538272 -0.209387 -6.337749 3.0905204 3.1946137 -2.2972662 0.10576686 1.9668586 1.2348758 4.9013186 -4.290724 -3.8493013 -4.9113884 0.80102515 0.9477697 0.15159814 0.7255393 0.8913508 -2.222855 -5.4269395 0.48026955 -2.770044 -2.5535045 -7.066812 -1.6105484 4.9790163 -1.5359087 2.830438 -1.5052643 0.4413928 4.538464 -4.6303496 -4.143081 -5.249395 -4.810856 8.543604 -3.3997679 6.482807 3.5472326 3.7769158 8.024416 4.2815065 -2.91472 -9.813374 -2.6277554 9.030342 -3.7652686 11.471191 4.3999414 0.026452672 4.8012404 7.090167 2.0783029 -10.499117 4.4045596 10.31242 2.4880588 -1.7037789 -4.0506043 8.036331 8.949842 -0.19920205 -4.350095 0.23412696 7.4369044 8.25315 -5.480212 -3.683213 6.038029 -10.851513 0.77357537 9.014253 -1.7262362 -14.843604 0.8876351 -2.2747276 -2.0873637 8.459275 1.4179374 2.6802418 -8.789123 -0.7968807 -2.2163785 -8.668869 -3.9409726 6.1527457 -8.070363 10.966375 4.92647 -2.345877 -2.608611 -1.2248617 -5.613142 8.868811 -4.2372785 4.0645285 -3.0314333 4.9713764 -0.046529025 -0.9300312 1.1978583 5.2315793 -3.499854 -0.795089 -1.7506251 7.5694 -1.4630356 -4.9516315 2.7328663 0.2842007 -2.2181096 11.964254 -1.2319263 -2.481126 -2.7736466 -6.314477 -1.2970271 -0.758228 -1.9574422 0.055052616 -3.2759814 1.6446118 -9.2601 2.4177947 5.321857 0.39349082 4.3450513 2.8258932 -4.1533346 9.415012 3.3717284 -0.27156454 10.107172 5.0793357 6.896841 6.7528644 4.7152843 -0.976704 5.854343 -1.1057861 -3.120475 1.7299856 -14.133892 -9.342145 -0.90779805 -9.060578 -0.86405605 6.1641355 -5.9656396 2.4481559 -5.1195083 -3.3856037 8.256958 -1.1584294 -3.9806647 -1.9741896 2.0649002 1.4712918 -0.09989014 5.061033 0.43154252 2.8882294 -7.437127 -4.59652 -0.611169 -0.0015442967 -3.3215039 5.794836 0.0875525 -1.6843684 2.360565 6.073227 3.9645681 5.5964527 1.7950786 -5.0531993 1.832469 4.155388 -7.4633827 0.5653759 -6.9335656 -2.3128061 -4.563157 -7.1148777 5.9258842 -6.723959 0.088453844 -0.97877485 2.0235438 1.3470882 2.8382761 0.9742622 3.19955 2.6787739 5.978397 10.821799 -5.6856527 5.244644 1.827132 -0.12157974 -0.5160258 -4.395665 -6.052639 -0.17925 5.4457903 4.1433005 -4.449336 1.9379338 -0.7667867 2.5703604 -4.6729712 2.510518 -0.41910455 6.1608334 -3.6363041 0.061447993 -4.792193 1.9395839 1.403817 -1.1787992 3.1482239	4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid is a pteroic acid. It derives from a 2-aminopteridin-4-ol. It is a conjugate base of a 2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium. It is a conjugate acid of a 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate. It is a tautomer of a 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid and a 4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid.
177063	-1.9325386 2.9318357 -1.8450553 -2.401693 1.4494102 -5.754176 -3.388567 2.040305 -1.929812 1.0809381 5.1381674 -4.378006 1.824628 6.1268983 5.4168396 0.17852803 3.6680572 1.5986803 -8.150318 2.8993275 -2.6246228 -3.8871467 1.654192 -4.6269383 2.5454414 -1.3406453 -0.25667283 6.315242 -1.771002 -2.0287964 -1.2963074 -0.5450986 2.734469 1.9963562 0.1895722 3.2156036 1.0784215 0.68793505 0.61456347 -1.0963144 -1.3966686 0.7417101 0.80377626 -5.3029356 0.26320124 -1.9266579 6.65841 -3.1551402 1.1430585 4.969537 4.7351246 0.8549553 2.2825294 2.8220873 -3.3689623 1.7675786 -5.9874134 -3.5006444 -3.1945572 -0.73832846 -2.2327724 -1.5891914 -0.7738559 0.60136133 -1.1567322 -0.08989672 0.010178626 1.190092 -3.1107333 5.267729 2.3194203 -0.41189727 -0.027647436 0.9220061 -1.572607 -3.9512146 -4.491769 6.6477723 6.1989746 5.9430885 1.6131924 -3.4567585 -0.336807 -0.4962852 -1.0753626 -1.401679 0.4453864 -3.4020262 6.9991918 -1.7617556 -0.34599355 -6.0486436 -1.0341148 0.6533019 1.977908 1.7195611 0.056592774 0.31709296 -5.5461416 -0.21603781 -0.4844231 -5.1704974 -6.075056 -2.1774278 5.013378 1.1208203 -1.6050117 -2.551505 1.5897853 -2.8112345 -3.055948 -2.9207296 -2.0166612 -0.664638 5.554801 -3.574029 1.7489388 -1.5267885 0.8078981 5.1393538 1.895118 0.5620164 -4.934041 -1.5954598 7.1594925 -3.887576 2.5692923 3.873152 -2.3247435 0.8153197 2.1015403 0.9618811 -6.4337587 -0.67441857 6.3400044 4.7102203 -2.816974 -4.807209 2.0761104 4.647516 -2.6729095 -1.0808716 -0.9699746 4.077047 7.6294622 -5.427502 -1.7015455 -0.19178039 -5.3020444 1.0813911 8.38226 -4.081434 -11.74042 3.0859683 -2.4353619 1.831295 4.275238 0.6763963 -1.6010702 -6.130967 -1.0945914 0.30952188 -1.7047046 -1.8693154 5.427817 -2.4265454 10.247889 3.2635393 -1.7610922 -4.8280063 -0.9670474 0.18444234 5.0970683 -1.4014598 1.9866791 -1.7319359 3.2504542 -0.19850813 -4.548811 2.4749398 5.156208 -2.3999472 -7.4019637 -2.3986368 3.3315697 -1.5895154 -5.365581 2.397824 -1.8259218 1.4004484 4.3575673 -0.73034924 0.6483534 -0.78009754 -6.740386 -0.91909087 4.0550537 -2.2708077 -0.98658466 -0.97330326 1.984578 -8.453224 2.7310002 2.703395 0.1224188 -0.91244996 0.09677982 -1.8908364 5.228163 1.236285 -1.141334 6.2521877 -0.020263173 0.013965562 3.210734 -0.14433172 -1.6900041 2.9358704 0.12666795 -3.8134046 2.0062022 -6.4435587 -3.4135704 -1.0205945 -5.35835 -0.4329537 5.4239564 -1.5467383 1.4691612 -3.7080028 3.5073628 6.2670665 1.835332 -0.5472688 -3.3090372 0.009107605 -3.0645292 0.22413337 0.67548215 -3.1379504 -0.3331492 -4.775086 -3.8843231 0.15481816 1.7927886 -2.3474705 1.7793705 -0.8959587 -1.5896362 2.8357668 0.8247726 5.334191 2.222567 -0.18515562 -2.3112833 -1.3793427 1.6133653 -5.320435 0.615183 -3.6074145 -0.44767997 -3.9447584 -4.870524 2.5366676 -4.8348355 -0.9371513 -0.06899569 1.9497426 1.0235445 4.077116 3.1646821 -1.0270123 0.030515537 8.6391 6.631113 -2.3713973 4.0826907 4.3164325 1.6351037 -0.7727568 -6.7574277 -6.134795 -4.2281137 5.007224 4.367891 -4.4981313 3.2302225 -0.7804001 5.103805 1.1421937 0.63580936 1.2006019 4.7879786 -0.9110447 1.1527102 -3.742406 3.097927 -1.5427611 2.525117 2.4625468	Biphenyl-2,2',3,3'-tetraol is a biphenyl that has four hydroxy groups attached to the benzenoid ring system (position 2,2',3 and 3'); majos species at pH 7.3 It is a member of catechols and a member of hydroxybiphenyls.
86289815	2.2276828 4.74044 -3.1605427 -0.8817284 -2.0165782 -2.7309377 -3.0824656 0.40851086 -0.20148608 2.4492908 1.8775252 -3.5487137 -0.92377913 6.141265 -1.5250647 -0.5720292 5.4414563 0.6213611 -5.627385 4.130215 -3.4803689 -4.5183306 -3.773015 -3.0324821 -3.009877 1.6917117 0.44879216 7.9961243 0.21977594 -2.8750353 -0.40587696 -0.8991484 1.4938593 4.636908 5.3605957 0.9203112 -0.8357747 3.5214868 -1.9384905 1.4241763 -3.8944275 0.6713476 4.337629 -0.1213471 -3.0550551 -1.6325808 2.0569093 -1.2305951 -1.7626886 3.143599 3.3842227 -0.46002862 2.4396465 1.676702 0.6556294 2.8786418 0.48312548 0.19660519 -1.2701434 -0.10659542 1.2128558 -2.9514503 -1.6146694 4.184392 -1.2054708 -1.0132735 2.2313347 4.023403 2.4497457 -2.6344547 -0.31021747 3.2075799 -0.39344287 -1.4057893 2.8431072 -4.0703053 -2.8693612 5.902724 2.8242671 2.926734 -2.414523 -4.4726887 -0.14286621 3.6523094 2.0506275 -3.4753253 0.529013 -1.0320783 7.1019216 -5.7765927 1.0994079 0.56363904 -0.25819308 1.2414793 -3.0038447 2.0412357 -1.1288452 -0.8650076 -1.8679669 -1.5732663 0.24465062 -4.7576833 -6.047132 -1.9041067 3.493356 1.2205696 -3.4894335 -3.1518884 -2.8020604 5.070791 -3.734024 -1.45372 0.29008317 -0.563184 3.0246396 -2.668176 0.50905 0.72281694 2.6354856 3.9635963 1.806152 0.84795225 -3.676209 -3.0113075 3.664611 -6.08735 6.4307413 3.6022346 -2.2579958 4.5462003 4.0647044 0.36664888 -5.3867364 1.4600904 6.252552 2.1446304 4.7108874 3.1364667 5.604275 5.195731 -1.5815057 -0.45806277 -0.7977935 4.587806 1.9085957 -2.085855 -3.1155906 4.3312225 -2.5034182 0.7834301 -0.008815885 -0.7885892 -5.2201686 -0.37077612 -0.2144152 -1.0214145 5.465455 1.9717774 4.3452806 -3.547408 -6.784115 1.8046796 -4.5270534 -2.8612075 -2.7138739 -4.3818483 5.647921 1.7760749 -2.7064207 -0.1856587 -1.6553473 1.3925147 2.631446 0.1468001 -1.6997303 -1.1913673 1.1769955 4.000725 -1.0444989 1.829377 1.6857353 1.3653512 -5.1447377 0.6902255 4.0913553 -0.6117706 -0.6229906 0.4502688 1.3809645 2.298414 4.000016 4.2742434 3.7453542 -1.6083274 -1.6310073 2.0747092 3.6096702 1.6453294 0.79293257 0.9554635 -0.63058066 -1.8374529 2.4068966 3.8927538 2.3286033 2.5039382 1.3308711 -0.28599977 0.020860722 2.6760952 1.2377915 0.6983446 0.6608474 -2.8212442 3.414254 0.3420048 -1.3880724 -4.5116596 -1.2622758 -0.36620295 1.9676043 -1.2664803 -3.384024 2.9185665 -2.1707861 -2.1100857 -1.1078752 -0.115552604 -2.8027873 -1.2271665 0.14404419 -1.491481 1.6054599 -1.1120331 -0.22904477 1.5840946 3.5474873 0.3577501 -0.7793956 -2.841814 -2.8300848 -3.4787302 -3.985943 1.6176287 -1.1244006 -2.5088208 1.9690725 2.2905216 -1.1886377 -2.1346524 4.660348 1.3703475 -2.0384233 1.8513868 -0.8730261 2.066371 6.256921 -3.458553 -0.97586536 -1.61378 -2.2532053 -2.6495862 -2.5809128 0.33738068 -4.297433 -2.2302356 1.0290557 -2.5272954 3.0367866 -0.31708434 -1.9256243 0.23452815 0.23079407 3.806205 4.2387176 0.36246398 -0.73613995 -2.875889 -2.2384493 -4.389383 -6.6587214 -2.351751 0.14894599 0.8335489 1.6800566 -4.4311743 -3.802486 -1.5649542 5.4618745 1.7453876 0.5926533 -2.3073235 6.9825077 -0.18902838 0.30540633 -5.437412 3.2177181 -2.4479673 1.0970807 4.9854746	3-[(3aS,4S,7aS)-1,5-dioxo-octahydroinden-4-yl]propanoic acid is a dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5 and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer). It has a role as a bacterial metabolite. It is a dioxo monocarboxylic acid, a diketone and a carbobicyclic compound. It derives from a hydride of a hydrindane.
70698011	4.544409 9.2941475 -1.1708008 -5.056668 -7.23123 -9.345388 -7.678205 -1.0573817 2.1588922 8.481644 10.935244 -9.57479 -2.5139263 11.266684 2.5969124 -4.1055064 16.645575 -1.7820907 -17.099628 5.7873163 -2.8850863 -17.293327 -8.419722 -0.4507542 -9.946849 1.7098844 -0.058600705 17.809439 -2.7157815 -9.810485 2.7828267 -3.0798059 -1.8709264 10.552015 13.238626 0.9460516 -2.685986 8.539241 -5.252464 -0.26946247 -6.145169 7.322579 12.012054 -9.657476 -3.6201541 -9.293945 1.2750994 -0.9849234 -1.4672005 9.202247 11.150206 -5.497894 8.668325 3.2029457 3.858512 11.280689 -5.3097396 3.4331267 -4.610955 -1.5167685 7.2353034 -10.154624 -5.4584403 19.43453 -4.169328 -3.001415 8.333221 8.368428 5.970195 -1.643863 -8.425781 2.5248344 -10.842395 0.652365 4.644575 -4.887278 -7.2112107 17.933144 4.8959756 11.314317 -2.9662762 -3.0284984 0.025832012 9.821348 2.9584506 -6.2474356 2.3023825 -5.451061 16.066269 -6.2523594 2.6460347 -1.9016235 -2.8675108 2.9954834 -2.9753313 7.252607 3.738716 7.462196 -3.6006691 -4.952066 1.2868906 -14.865844 -11.233461 -0.43881834 9.134583 7.971054 -3.2067897 -14.9353695 -3.493449 9.941068 -8.8529215 2.7851639 -3.0556889 -3.2796574 12.459601 -5.475316 0.36958244 -2.073606 6.6968517 11.047462 5.57503 2.4342961 -6.8073483 -3.4453902 14.1308975 -19.725727 16.286308 5.088858 -2.529118 11.617246 5.6817284 0.3304727 -11.465817 9.91812 16.77668 5.5778146 3.564712 4.02743 12.423616 12.799669 -6.2879133 -2.7197764 -3.378113 4.8819165 8.710569 -12.316187 -7.714125 7.4067187 -9.702657 -2.709229 -1.1127143 -1.0901245 -16.068892 4.568159 3.874352 -1.5693547 9.180681 7.1260414 10.912272 -11.066915 -10.195884 3.93929 -5.245768 -8.350335 -6.4857264 0.71438354 20.82502 9.314972 -15.696819 -6.603184 2.8048697 11.787004 3.353395 2.5036037 -6.294828 -5.706147 3.5823832 11.362727 -4.6508226 0.7041344 -3.4422238 3.3362434 -14.508371 -1.2526389 4.7967267 -0.49018598 -10.281299 5.517807 5.5016065 2.9165826 7.321404 5.1263223 3.6227522 -3.9979944 5.075155 -2.4851906 15.419526 -0.19770595 1.4714676 4.869714 -1.2043424 -2.5071743 5.3662744 16.506765 3.2744348 2.6806355 7.559494 1.0331306 7.1899967 8.810108 0.57437193 -1.1743752 -3.3840153 -13.517006 3.3553112 3.7932665 -0.9509758 -0.8873749 2.7504313 2.724013 5.2286205 -10.218016 -7.958001 1.9487106 -7.8264003 -7.8163004 0.17503159 2.4662812 0.4933721 5.9227943 5.2804675 5.7810683 3.6451595 -5.3515515 0.16591182 2.3502553 5.3296576 -0.3611986 -6.2136006 -12.11368 -3.6451948 0.24219704 -9.567647 2.0829527 -4.221598 -6.1278906 -1.4028068 3.5137427 -7.4396377 -6.826307 5.678565 3.7924378 -6.0890055 -0.6910576 0.3733106 9.320329 5.8019457 -5.454683 0.49236166 -0.68851924 -8.08411 -2.9396489 -4.745042 2.397595 -3.5754583 -3.7591455 -0.7411589 -0.024259359 5.6088653 -1.876553 2.3594763 -7.5333 -1.1325843 11.934247 12.057827 0.04900118 -0.38046056 5.0337467 -0.4283744 -3.7959907 -19.672014 -4.321779 -3.8652635 8.065427 5.2512307 -6.131546 -9.58249 -1.5992174 16.655436 3.800813 8.715352 -2.0055783 21.737146 1.3664278 -4.9588566 -19.244432 5.018374 -5.104251 2.0644522 13.411427	Trichanolide is a limonoid based on a mexicanolide-type skeleton isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a 2-methylbutyric acid.
53239782	-1.4761631 23.381647 4.073702 -41.135063 4.0027304 -48.598557 -6.3030777 21.952244 -13.235734 7.630344 16.01015 -33.07398 -2.4347825 -16.123596 -7.148257 -23.082695 4.348712 -5.0868554 -40.719257 23.79804 -34.93559 -32.526157 -22.400963 -39.33332 -15.666809 16.811443 26.991 22.472858 -18.580193 -34.542633 1.5824122 -17.921051 5.0015273 36.146515 20.411983 20.453527 -5.1796904 29.191622 3.0499291 41.479267 -20.841787 -3.6770778 -4.710106 -2.7639067 -45.861298 -1.9485245 0.018090982 14.623993 -13.960989 38.10934 27.170193 12.257766 8.871588 20.454199 27.875282 -4.7186356 19.886686 9.177975 -5.0388045 -13.701771 0.27282354 -18.129799 30.542362 17.659369 -24.466013 17.112906 21.907244 12.188358 2.1745663 4.139095 6.081634 27.784588 -35.362053 7.527466 -18.30031 -6.729758 -27.797892 4.577531 7.677706 30.732876 -41.422646 -30.539598 -18.737774 28.588137 26.99355 -19.49685 4.7605734 22.81497 33.45709 -3.7371457 -4.6151514 2.1997583 -6.4707756 26.050272 -4.530385 2.3429658 7.356968 -6.797057 -18.290644 10.676885 16.100168 8.82814 -29.539614 -19.322588 5.3862867 -10.520358 -15.911938 -4.3883114 -2.4697003 33.82688 -32.96414 -13.572131 -23.111122 8.503173 19.520605 -19.639025 6.329356 23.04836 12.327779 32.19758 20.479305 -1.8380353 -27.175615 -5.3094583 21.473993 -42.793694 50.673782 48.273296 -9.807312 21.076069 44.45218 5.641859 -31.912094 38.900333 39.440826 -8.415008 -8.579395 -4.8326807 63.536827 7.110284 -7.697141 -15.6627035 14.799716 33.17818 47.681614 -49.60322 -13.583383 34.706062 -38.591373 2.0537982 20.354797 -0.9557423 -21.602484 12.526494 -8.372189 2.2280045 43.507515 23.823658 42.341335 -19.802345 -54.95379 -0.64805424 -23.994772 -29.927431 14.552933 -33.217598 62.020233 20.96168 -29.600216 1.4264184 -9.820343 23.936878 17.059898 3.3315282 -1.0184413 -17.454893 52.914986 46.83569 -49.94746 -51.28695 26.205854 -7.2048836 -27.3406 19.404013 28.973585 15.123863 -9.004099 1.4627012 15.622931 27.930971 40.438965 30.86133 9.191337 -17.500546 -18.466955 8.047171 17.715216 18.546482 9.731226 -6.547722 -21.92502 -20.223896 13.50771 30.710892 -3.110063 -12.805684 20.23508 20.179287 18.666788 26.790314 7.861046 2.9455845 0.6501291 -12.805579 12.492585 19.128952 -36.945396 -6.749916 17.814423 0.29648197 6.193081 14.24909 -24.518824 16.06932 -41.984104 -0.36218792 -13.158594 13.568141 -29.80593 21.532648 -2.1338542 7.5727873 -37.557148 -15.534991 11.397033 16.89166 29.565187 0.618909 -10.107049 2.8904023 16.05144 1.9241489 -9.089567 -4.8024015 14.535859 -18.843782 -0.020923488 -6.7024627 -22.547924 13.306361 41.98034 15.87451 -5.0608177 18.215633 -12.511274 6.099012 37.014385 -24.106506 5.981304 -10.745381 4.393153 -33.92627 -6.128683 2.025545 7.7215004 0.4793971 15.755811 20.080084 34.736855 -18.11986 -12.526635 5.337667 16.896381 22.422403 41.52118 -0.11692093 -10.599889 -3.5344498 -10.657629 -1.2383468 -25.455372 -1.1536988 0.27934015 7.3597827 34.570423 -6.668938 0.16482072 2.404709 24.304388 -10.79174 48.210766 -12.337322 35.5813 -12.232783 -5.5509663 -42.72196 9.628702 -1.415909 25.647776 20.233389	Gly-Gln-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
449245	0.919796 9.123813 0.913623 -6.0648994 2.90888 -9.541445 -3.2875848 7.6584096 -3.062144 4.392181 7.915668 -8.107214 2.0974207 -0.0058663413 0.40393364 -4.537134 -0.45628947 1.5106485 -10.652945 5.737673 -8.737858 -7.5681734 -3.5763493 -11.310665 -4.032021 3.8645291 1.5752001 7.022506 -5.6871324 -6.8568444 -3.2083383 -3.6259584 2.9732332 5.7137384 2.5400016 6.888478 -0.57229966 10.672114 0.033507973 6.901676 -5.211309 -1.9202944 -0.5663327 -2.1409233 -8.139508 0.76244503 4.680759 -0.9130734 -4.361819 2.7790787 9.752275 1.214252 4.670931 6.2137313 4.33247 -4.5028744 1.1009059 -2.7818618 -4.1785226 -1.8614043 0.30873373 -3.871156 2.8254995 4.871452 0.7186061 2.9746559 2.0225112 0.73856 2.2417638 1.064319 1.1080934 1.2470021 -4.2369814 5.1725535 -2.6140597 -3.50554 -4.658554 3.7575428 5.3844624 2.8347716 -3.2319887 -8.215568 -2.3008382 1.6026294 1.357572 -3.686817 0.8795357 3.8970854 8.378692 -1.5987389 -0.5499016 0.74683285 2.6864562 3.654883 -0.7006686 0.15414946 5.324791 -4.313765 -1.1900468 2.6607685 1.362184 3.5925345 -6.1281137 -2.659267 -4.3735747 0.6811812 0.18980399 -4.508445 4.243344 7.4782085 -8.154108 -1.4694171 -5.8633504 0.030754223 3.0582917 -1.9783922 -0.8360665 1.0639 1.441857 7.033598 6.9171815 0.4167139 -9.891367 -4.9498205 6.269542 -9.016094 8.464377 9.073357 -0.023657914 5.0743155 6.5055137 -3.524953 -6.2444224 4.624232 5.6663737 1.1334821 2.1276886 -3.9525273 12.078614 2.2855086 -0.2868437 0.5183118 0.34485692 7.400978 13.207419 -11.639558 -2.3154583 10.591743 -6.9075403 2.5961528 7.838876 -2.6318166 -9.140142 -0.19978735 -2.0541272 3.211639 8.729215 6.845989 8.53831 -3.2994351 -9.037771 0.9105427 -7.8384743 -4.0185876 6.301779 -4.878185 11.359438 7.301233 -8.877652 -0.83372164 3.4170647 4.3502536 4.8709354 -2.405835 2.488202 -3.2923558 14.710803 4.613921 -8.490727 -5.154509 5.1545696 -0.843804 -7.5846643 0.35886085 6.184756 4.524728 -5.324887 1.5298687 1.0844321 2.8200805 8.310568 8.084764 -0.5025967 -3.6107545 -7.717617 0.4230295 4.373166 3.2749639 -0.13705854 -1.5897218 -8.645199 -7.007098 5.4001985 6.7246714 0.90063494 -2.718663 1.8388531 0.975392 5.4323435 6.5769787 -3.076952 4.210556 1.7546369 -1.6827153 3.8300893 -0.7169004 -7.3753023 0.18842602 5.88147 -2.228388 -0.53189963 0.21200663 -7.6114707 1.9258728 -10.374771 -0.23643562 4.489849 0.120835274 -2.358697 -0.89803815 0.02186878 7.222425 -3.968642 -3.7906227 -0.4839651 1.3322817 3.1086001 0.85009456 -0.6822392 1.0422521 2.8690207 -3.1250322 -1.1453993 -0.840607 3.4405797 -3.3165889 4.134768 -1.6428344 -5.100014 5.0529847 4.8452134 4.0317626 3.5326636 -1.265808 -4.96535 -2.320582 6.6579566 -8.2709675 -1.7799011 -6.619101 1.8365928 -6.9327955 -1.8157101 0.08362528 0.09297219 -1.790113 1.0391412 -0.34062442 5.4959617 -1.2801828 -1.081369 1.6748962 7.097172 5.4722986 10.123369 1.7075651 1.0597948 -2.453447 2.466763 -1.5548108 -6.410956 -5.412489 -4.9682474 0.9483613 7.483542 -1.7393584 3.4339764 -1.2500135 5.3344893 0.16987364 10.146799 0.5797873 6.1942554 -2.625914 4.806239 -5.03105 1.9234515 0.90142256 6.318985 5.546634	6-{4-[hydroxy-(4-nitrophenoxy)phosphoryl]butyrylamino}hexanoic acid is an organic phosphonate and derivative of hexanoic acid and cognate transition state analogue of the esterase-like catalytic antibody D2.3. It has a role as an epitope. It is an organic phosphonate, a C-nitro compound and a monocarboxylic acid. It derives from a hexanoic acid.
86290121	-2.4801946 3.469758 -1.9194603 -2.418739 -0.44046205 -12.593061 -8.182617 1.340072 -0.764849 4.205221 13.736049 -11.13881 0.666266 13.713928 9.607762 -1.094399 4.5220957 0.098338895 -15.738176 10.0757675 -5.238594 -6.5527577 -0.9107958 -9.593114 -3.1064353 -0.36365947 0.1689183 14.740524 -4.3387313 -3.1528986 1.6542001 -3.5340066 4.3237057 8.860155 4.305937 4.790259 0.0229109 5.324791 -0.46049684 -3.1453576 -3.8541052 4.280549 1.1796997 -4.4318476 2.838702 -6.6847405 9.062847 -7.278388 -0.5496153 7.495528 8.066517 -2.4752285 5.798984 5.057609 0.3207366 3.6780262 -8.567598 0.5928476 -4.307359 -2.8565195 -1.875472 -2.1330307 -5.7228265 5.65185 -2.400728 -2.710377 3.0484085 2.5392447 2.8087661 0.28107172 3.5628603 -0.56554145 -1.949887 1.475826 -3.4257264 -5.761116 -14.4473295 14.371908 10.881079 10.341119 0.23535895 -5.9013443 -0.8686687 2.1193714 0.7099614 -3.842399 -5.9269767 -4.116378 13.123296 -3.1423993 -2.0459614 -4.7852774 -1.1597966 1.6021098 -0.13011752 0.2911737 6.136027 -1.5864435 -5.0328116 -0.1212769 0.26399973 -7.547518 -10.286838 -1.9978977 5.0988755 3.8749063 -1.9853044 -10.368461 3.3095317 2.9324515 -7.310146 -2.1322763 -3.863928 -4.3082113 9.75462 -4.2020755 0.6181129 3.3691235 3.2991784 9.502191 7.6459293 -0.17477068 -3.6752424 -4.2906365 11.285407 -11.990353 10.221633 6.5496364 -6.456934 3.062095 1.9008906 -0.39132637 -10.301853 3.1321702 10.039854 6.9425464 3.01771 -4.9510736 6.245238 9.671594 -4.931235 0.106307015 -1.9676099 2.446137 11.899765 -9.653429 -4.422827 2.6931326 -6.471547 1.6174175 7.1029115 -4.1206207 -11.315581 0.71990645 0.24083468 4.5019975 7.0584936 -0.09048618 4.4828634 -7.8046484 -8.492096 1.0514206 -2.922022 -0.99187124 7.879058 -4.1594076 12.364745 7.6142397 -7.153686 -5.1379914 3.3286166 5.1652417 6.851227 -1.1571206 -0.09323833 -1.6579015 7.437849 6.504285 -4.8087835 1.723634 3.1343987 2.1339865 -11.041546 -3.6552434 4.6549773 -1.2125475 -6.3268795 1.7002475 0.3256774 2.1174886 6.3382173 0.42872906 3.6722498 1.9330325 -4.4725857 -0.58868045 8.054351 -3.1937585 1.3610518 0.1460327 1.6153777 -7.649256 5.521716 6.6840897 1.7273965 -0.018158257 -1.5835091 -1.6220579 5.7945986 4.651854 -3.9609418 4.6934576 0.51743287 -3.5945399 5.8279824 2.1860764 -0.6771778 0.31010535 -1.6137341 -3.3141785 3.5712016 -6.9333005 -10.251788 1.0013926 -5.685619 -3.2053268 4.85373 0.6477512 1.9580508 -2.2246218 4.9179897 12.2383995 2.5171576 -1.8309727 -2.7795355 0.42572922 -1.0271857 0.4220325 -5.5403666 -3.6910105 -0.5671268 -6.7987633 -4.109007 0.28952122 0.48679098 -0.5268501 5.6441474 -1.1446751 -4.71227 -0.33864877 1.0127776 8.353414 4.4116645 1.7176746 -5.434754 -1.0162537 4.410552 -7.723874 0.25854677 -5.509354 -1.5320885 -7.607343 -4.4856358 2.3388147 -8.763682 -1.5810347 -0.37022856 2.8784416 1.069233 5.384674 1.776315 -6.6269126 1.5795809 13.070515 11.989587 -3.496973 4.9587927 4.921216 3.367004 -2.082805 -13.746877 -5.671518 -7.282761 9.489977 9.397522 -7.48973 4.983886 -2.6755443 9.372878 2.6372507 3.692418 -0.7324624 10.509398 -2.9930308 2.7400124 -6.625458 0.25199994 -2.869787 5.073337 8.130347	Torvanol A(1-) is an organosulfonate oxoanion that is the conjugate base of torvanol A hydrogen sulfate. It is a conjugate base of a torvanol A hydrogen sulfate.
70680261	-1.8663975 4.3048406 -0.78479755 -4.488737 -0.47457486 -9.9541025 -4.261808 2.780271 -0.8896037 2.8139937 6.906431 -6.863911 1.9466392 7.1087856 6.21254 0.24443087 5.7857323 0.8674339 -13.573589 4.572636 -4.3789167 -9.197075 -0.37515843 -6.199838 0.8086796 -0.049296916 0.9315685 9.358494 -3.085237 -3.822375 -0.5542011 -3.6280303 3.3600993 4.4045835 1.958898 3.5399723 1.2790465 3.7847753 -0.2567959 -0.35536677 -3.6251984 1.277426 1.520137 -7.090781 -0.11657813 -2.346409 6.4463778 -1.770707 -0.44296312 8.953408 7.240329 0.7260584 4.2842765 3.065046 -0.54106766 3.0845842 -7.3652787 -1.6144012 -1.8683676 -1.0382537 -0.88826984 -4.88274 -0.072453246 4.110885 -1.3871413 -1.1353014 2.7703042 1.1301484 -1.4806067 4.4793587 2.4532862 0.70960224 -2.3176508 2.3394203 -2.0457547 -4.4976845 -5.8215575 8.673769 6.9972377 7.326868 0.8555115 -4.111993 0.06301059 -0.19004275 0.8319429 -3.9424446 2.4489849 -1.783488 10.612633 -1.8439256 0.30864057 -6.2152805 -1.1613542 1.2776221 2.0566876 2.8660104 2.4188924 1.0340333 -7.486381 -0.6361651 2.290746 -5.667044 -8.756802 -3.5379848 5.968987 1.3641105 -2.0374799 -2.4910903 1.4411511 -0.91794753 -4.090479 -3.0824108 -2.2843127 0.0010274202 8.54458 -4.4903126 1.165827 -0.8443131 2.4052749 7.711662 2.7801628 0.49612564 -7.4604816 -2.306701 7.98674 -7.7980537 5.2270303 7.4436626 -3.7182791 3.2225025 3.2312276 2.3552806 -9.824762 0.8251904 11.348275 5.230069 -3.3651254 -4.173707 6.7295966 6.0318456 -4.110867 -1.045505 -1.0708323 4.582381 10.644185 -10.209457 -2.46453 1.5686184 -7.446762 1.4069469 7.5465827 -2.900749 -14.32522 4.20792 -1.764217 2.843902 8.038895 3.297725 1.0307992 -6.9367757 -3.4418864 0.16954857 -0.9626168 -5.2562404 6.3215885 -2.1946325 14.393152 4.2070827 -4.7733517 -4.7593985 -0.50615263 4.042571 6.1219187 -1.8981705 -0.036310244 -1.9520457 6.374384 2.3858886 -5.9263678 0.73832434 3.681041 -2.9047747 -11.321736 -1.891861 4.507796 -0.38000354 -6.7782617 3.3545861 0.11696625 2.972661 6.69454 1.6100626 0.29275197 -0.4276431 -5.7190576 0.069525525 7.2007017 -0.8138424 -1.0020525 -1.410127 0.35342532 -8.222292 3.1487474 4.7680607 -0.35387424 -1.4546015 0.7637272 -1.434788 6.3028326 3.5560038 -0.12348958 5.610062 -0.28057972 -3.1086826 3.0721765 0.92214 -3.9918447 3.7473133 2.231744 -3.8408318 2.7213535 -6.489718 -5.1998615 0.74602956 -8.402805 -1.4475336 3.8769 -0.08045315 1.4403356 -1.8649871 5.140957 8.160046 2.6625001 -1.9672085 -2.76564 -0.5129204 -1.3279895 1.6508992 -2.2886784 -5.0814896 0.6729924 -3.3895574 -4.6783547 0.30191785 2.7520852 -3.0866942 0.6625201 -0.744322 -3.9372954 2.0359366 3.0694032 7.0136595 0.8853675 2.902006 -3.203576 0.2524708 2.1984198 -6.2972655 0.5623897 -3.1049562 -1.1308552 -5.291638 -3.8501177 2.402773 -5.4568524 -0.7800065 0.96689725 0.83610004 3.1347837 2.2710927 3.5882585 -2.9378703 -1.9218376 9.898561 10.528226 -0.82899916 2.7701004 5.4280915 1.2784348 0.5952459 -8.944695 -5.9002438 -4.245091 6.2158303 7.0323825 -5.796584 0.36288103 -0.28258076 8.073228 2.591642 2.7598572 0.8079942 9.221433 -1.9501121 0.4769739 -7.369416 4.552444 -3.3139439 5.091242 4.3619466	Crassifogenin C is a norlignan that is 3-deoxypentodialdo-5,4-oxirose substituted at positions 1 and 4 by 3,4-dihydroxyphenyl groups. It is isolated from the rhizomes of Curculigo crassifolia and exhibits strong radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a member of catechols, an epoxide, a tertiary alcohol, a secondary alcohol, a norlignan, an aromatic ketone and a secondary alpha-hydroxy ketone.
5319879	1.2683599 5.6663275 3.7125518 -8.322234 -0.008822493 -6.241951 -3.6506646 4.2637825 -5.158402 4.1520276 7.067643 -7.4740953 1.0387311 -2.3336062 -1.3636372 -3.497652 0.81890815 5.5433893 -10.845378 0.74575984 -4.3753514 -2.9233809 0.3366177 -11.834645 -2.5052595 5.9207935 0.7421701 9.208045 -5.1412516 -5.9172955 1.6253767 -5.932717 -2.419437 5.233073 9.302491 6.200888 -4.736363 13.094987 -1.251376 6.1188626 -1.978112 -8.755478 -1.1572096 -3.5325694 -9.757729 0.55707955 -2.1506338 4.7765017 -1.7763829 8.069511 7.2287254 3.9496124 6.2929764 4.679932 4.226452 -7.0057654 1.2837496 -0.15807484 -0.39869434 -3.974633 -1.5565088 -10.221319 1.5067109 12.458173 4.298358 1.150517 0.99852574 -0.95950806 4.2648315 -2.8606498 -0.0348112 0.13295904 -4.73771 4.923896 -2.8698742 0.4979644 -2.3167424 7.416762 2.2367585 1.7773503 -6.8843565 -1.3057833 0.21551816 7.116361 2.9488802 -0.01648973 3.7498991 3.593994 12.98063 -6.490001 2.8447266 4.563729 5.6229854 -1.2115195 0.42998517 -0.82163584 1.6579082 0.878068 4.441427 5.49018 5.6846743 3.6366003 -5.935638 -1.7004609 -8.343978 4.4578705 0.8318906 2.086381 3.8886049 8.223615 -4.821229 3.7786164 -8.324179 -3.0024776 1.5768005 -0.44142398 -4.1601553 4.8012686 6.126729 8.9923315 11.602334 3.4269903 -4.953209 -0.64404285 4.702295 -15.518845 8.184414 12.35191 -0.33287576 7.442223 10.584622 -5.754557 -4.909444 5.1627755 8.851671 -2.5207605 3.5664399 2.738071 14.787523 1.8232864 -7.6024146 1.0488641 1.2742159 4.877325 11.83275 -15.819029 -4.9110503 11.400005 -9.145356 1.6166103 2.5106862 0.12524438 -8.6595745 2.8781974 -4.07072 3.4063208 6.0703735 10.499317 16.009624 -2.1365135 -11.097247 2.1444535 -4.98412 -7.211842 7.328472 0.63596666 7.426979 8.630746 -5.354046 8.182099 4.565259 8.473794 -0.8959753 1.262209 -3.0785725 -0.1729008 14.230141 6.206244 -11.596292 -11.446173 0.43863416 0.8039875 -5.382212 2.1136847 6.7463336 3.8507032 -1.6068956 0.76590085 5.503198 7.845752 2.7913365 13.520975 -1.7888862 -0.51119924 0.04431595 2.2484987 3.5347886 6.4091225 4.969992 2.1404514 -5.070743 -0.2410889 4.270378 4.0844407 2.9914086 -6.719402 0.3812896 -0.67628866 0.6257302 1.652346 -4.345679 0.15934573 4.4364595 -9.02126 0.011439577 -1.0310893 -5.4783983 -2.4119134 9.879638 -4.093036 -3.5139046 7.1163435 -5.2502866 6.71981 -17.58911 2.5924041 -5.880672 1.519284 -6.0337276 6.348158 2.512769 2.4489172 -4.7125072 -5.240131 1.7815857 0.5107071 11.749926 -0.042786628 -6.6536465 -0.8997126 -1.5388147 -2.7726827 3.1641629 -2.767086 3.7958417 3.6432106 0.7478888 -2.0118978 -4.264679 8.9417515 7.1274557 -0.42527303 -1.7559626 1.0744498 3.459843 -4.432482 7.2181106 -7.6398406 -6.5351844 -3.3181908 1.4191754 -6.4922285 0.09760359 -3.3252056 5.7163525 0.14424762 1.9181468 -4.7191625 8.057392 -4.0211425 -4.724938 -3.1558957 0.50406396 2.3264449 2.422355 13.482142 -3.6396768 -4.669317 7.013951 -4.090333 -5.649407 1.0220025 -3.0589972 -1.9885377 9.084209 4.195519 1.3086268 -3.0923216 7.3360224 5.764522 7.7819204 1.7214253 7.1295094 -1.6363602 4.149169 -7.9909945 4.2841434 -0.40299436 3.832128 5.2159286	2-oleoylglycerol is a 2-monoglyceride where the acyl group is (9Z)-octadecenoyl. It is a monooleoylglycerol and a 2-acylglycerol 18:1. It derives from an oleic acid.
5280936	2.8033721 8.043129 -1.3544332 -4.1668653 -0.1911419 -6.5990486 -3.9611835 3.631174 -3.4916205 4.295906 3.5952046 -6.9680834 -1.0971237 3.5360854 -0.4407649 -1.4944946 3.7377179 2.3342962 -11.93708 3.7282615 -5.3806276 -7.740294 -2.1651902 -9.339618 -4.447769 6.6198235 2.875122 10.348183 -3.2914236 -5.533349 0.04834161 -4.207744 -0.11105847 7.4266253 9.632802 5.0547075 -2.9035451 8.819833 -3.7773104 3.949849 -3.0408282 -3.9222045 2.6824803 -0.24222507 -8.849036 -0.26739854 -0.59145224 2.2987554 -0.6295452 6.4480467 6.191019 2.0892086 5.8906736 4.2886763 2.7481833 -2.3945358 1.1482567 0.37240034 0.09401029 -3.6025577 1.0096765 -8.681116 1.1951792 9.899448 2.0134203 -2.1977885 1.2715498 1.8710465 2.3267264 -5.2335095 1.5832353 2.4724991 -5.1623287 2.1580145 0.6597088 -1.0851531 -4.3556695 7.585739 2.449678 1.9567496 -5.4785132 -3.6880653 1.504424 6.5936136 2.3977444 -3.1184702 1.2945362 -0.0067651933 9.996218 -6.5666637 2.1681795 3.397162 4.572562 -0.9220066 -0.893182 1.6474193 -0.69606787 -0.30961 0.69838154 1.3812613 3.946288 -0.17933027 -6.9434223 -2.9567158 -0.84157306 4.727138 -2.793916 1.6837643 1.2891054 7.787303 -6.1427526 0.32665548 -5.869004 -2.6094728 2.9174702 -2.9078357 -1.9297098 4.986075 5.246895 7.7329764 8.356479 2.7497292 -5.008376 -1.0452445 5.1507745 -12.551856 8.284632 9.152362 -4.348591 5.5806704 8.790653 -2.5120165 -6.0190353 2.9736974 9.33916 -1.687982 4.099029 2.966741 11.492267 3.6032722 -3.1516144 0.31734073 0.21556854 6.6611133 8.723858 -10.26824 -4.952744 8.236755 -6.4593225 1.7823434 2.110212 -0.94526637 -9.291177 2.5388887 -3.1176872 1.091783 6.7709546 8.287496 11.67128 -3.8135865 -11.320624 3.3444138 -3.7964997 -5.817754 3.6610894 -1.368507 8.658775 6.8736506 -5.0891223 3.8522954 0.55400187 8.669296 0.704396 0.4965979 -2.476524 0.16529047 10.212984 6.4220233 -6.8049026 -6.444435 1.4673402 0.6080892 -8.704563 1.2272598 6.7138557 2.455045 -2.6042807 -1.9382184 4.8939047 6.893998 4.1217546 10.573264 0.38657695 -1.6714723 -0.23753282 4.567347 4.2604876 4.810492 4.273749 1.5755635 -1.9548601 -1.4554614 2.890788 3.707917 2.7932863 -3.1261902 0.65260726 -2.558625 1.9805405 0.589926 0.31774542 1.2313809 3.8053818 -7.774852 2.3042414 -0.13122591 -3.9249897 -4.5533686 3.9147618 -4.496729 -1.1866721 2.9602823 -3.591767 5.900028 -12.283467 -0.32993734 -6.1322584 1.8633603 -4.735345 3.9363825 2.1127498 0.5710429 -1.1602944 -3.0542686 0.5301181 -0.87210375 8.529432 -0.55454296 -5.0536695 -4.1417766 -2.490851 -3.1538026 -0.024462074 -1.6105752 4.067812 1.4720505 -0.05077365 -1.1310668 -3.5551212 2.8990102 7.208767 1.1382487 -3.2820666 3.9121032 2.1195197 -2.3584685 8.782039 -5.4975977 -6.941377 -2.9570575 1.1164749 -5.396745 -2.7680557 -2.6915512 1.5831187 0.98892236 4.7987742 -5.207308 6.7373977 -2.3634984 -3.2440958 -1.2499815 0.34357217 2.0914254 3.0413802 8.13206 -1.930858 -3.2704198 3.716446 -4.406931 -6.847422 0.17504862 -0.94365174 0.4835137 6.813123 -0.17905426 -1.9390206 -1.3392972 8.201119 4.537603 4.684365 -0.5973316 8.942694 -1.5805126 0.7125194 -8.079338 4.3163257 -1.6246548 4.2113314 5.2569904	Prostaglandin D1 is a prostaglandins D. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin D1(1-).
119058137	-6.278413 21.03692 10.092292 -3.5584033 -2.7181957 -50.508503 4.8434095 -1.0753036 28.238554 10.689378 1.0018933 -13.340685 -23.035954 14.916703 11.275698 -4.9873304 14.087946 -20.215813 -59.93579 29.685896 -15.112792 -40.68462 -28.902782 -13.794191 -21.438816 7.2133036 8.829226 17.08334 3.6527023 -16.753828 7.080423 -8.473893 5.9904175 23.41768 41.63013 2.084477 -13.275673 26.605978 3.7570925 0.945909 -28.733683 12.056718 -1.544605 1.3757963 -9.164481 0.63241273 -2.6888528 18.837858 -6.958974 51.017166 20.510382 -7.112014 24.709549 6.1550865 35.970886 2.5723758 -7.4872413 27.68917 -9.2136 -6.440712 13.830676 -20.198908 4.150197 18.87719 -16.667988 -1.7581131 14.264631 9.869388 -1.537264 -18.4783 2.14075 12.31375 -26.993443 9.640875 0.5067886 -14.708222 -40.331253 28.207748 -0.3705827 7.693958 -24.330933 -19.774187 -12.5580845 8.394653 15.095585 -8.545363 22.61517 8.013237 22.316992 -6.980383 -2.0356164 -2.2719364 -1.2694764 10.277256 -4.2621913 -6.6117177 21.674246 6.336884 -3.2767632 -10.128111 25.419329 -3.0037744 -35.49502 -4.476341 22.077126 8.369447 -5.9555664 5.6503654 3.7261362 14.148029 -18.160086 12.895311 8.002142 -4.7610006 37.66407 -23.739738 -12.279505 14.330788 26.51355 20.402039 21.242168 9.184508 -30.224049 -9.411813 18.079748 -46.701233 38.816624 24.100273 -30.46665 20.523775 0.01845682 13.463938 -34.80299 40.331593 54.981693 8.66252 11.270384 -7.789935 43.59503 33.255764 -19.920883 -1.3308287 8.571254 12.849632 54.54902 -23.65562 -19.56396 40.4778 -29.222544 5.2125893 18.554338 12.512524 -27.241413 10.094932 3.4890385 15.009354 47.197876 26.885826 48.794495 -11.723653 -45.7013 0.18937701 -22.962662 -1.953569 12.601022 -7.439048 70.057976 17.566387 -28.36308 0.8061285 18.972689 27.545328 22.67596 -7.4356203 -9.424747 3.0488484 37.95249 35.113823 -9.226473 -5.5709257 -26.05226 3.2221494 -26.979609 4.082322 4.662262 -6.626323 6.5324183 -18.217749 10.943703 -1.3526726 18.967417 15.021197 7.742132 14.08148 3.558551 19.572693 8.695575 3.7504675 6.499548 4.6205635 1.4132121 -1.1772755 14.736332 32.689976 14.776152 -3.1259792 -3.375264 -0.45304608 0.49508914 20.02787 8.97971 -5.970587 -18.724903 -8.249958 -10.246914 20.569273 -7.7772603 -1.168467 14.988274 -13.872124 -4.2905493 -0.7656425 -3.3206236 26.299381 -14.93572 -22.95205 -23.953869 11.390691 8.307537 14.495076 1.615921 7.435981 5.8496804 2.8921378 -3.076612 1.3517617 26.180824 -0.47860155 -36.442295 -19.009335 -6.4493203 -2.8776429 -2.3197808 -5.8525457 22.379354 4.073864 1.7068125 -16.692427 -8.561125 -4.0571165 11.694714 8.936929 -15.752872 15.611978 15.398078 19.548122 1.771113 -35.2429 -15.491915 9.495026 -17.510536 -17.3444 6.8746977 -2.3459532 5.1715617 -10.024767 18.615868 12.983678 26.22829 -8.01659 3.830711 3.306696 0.03845764 2.8911226 39.131897 36.268124 -5.3278093 -17.462297 16.483559 15.733183 0.3245929 -5.078886 6.093888 1.4218552 25.58818 -22.112278 -15.947177 -8.385966 30.603527 7.6137457 15.269187 -18.826878 46.513554 -6.436771 8.82055 -40.779377 -7.357195 -10.54261 22.455591 12.135294	[6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->]n is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Capsular polysaccharide of Streptococcus suis serotype 14.
16183	-1.1629741 3.246645 -3.1998758 -2.5435593 1.6945648 -4.0296674 -5.0549154 1.0510527 -1.5272428 -1.0349668 3.0497327 -3.624669 -0.2800188 0.69934964 0.23796843 -0.87350464 1.1772712 -0.6326544 -7.682955 2.7847037 -2.464712 -2.6142428 0.8642609 -2.9914072 1.1081709 -0.5460612 -0.83236563 3.0590422 0.46302512 -3.0365634 -1.4481189 -2.3822963 3.7614336 3.4987473 -0.23935136 3.5865707 1.1935223 1.0231597 1.2636175 0.56856114 -3.4936795 -0.23161769 0.8625725 -3.9935482 -2.2799017 -1.4041828 3.091279 -3.4376981 -1.5237665 2.1100736 3.0957913 0.7684784 3.5415487 1.9915696 0.3794204 1.9007338 -3.062815 -2.9787734 -4.0768986 -0.75582254 0.6598519 1.0214467 0.80893517 1.735337 -2.3502274 2.7649305 1.237316 3.1079268 -2.129672 3.0482807 1.6879953 3.2287064 -1.4614784 -1.4123498 -1.5403817 -0.9192789 -0.55077267 2.1129267 4.704378 5.5260906 0.83125174 -2.7969391 -1.2792125 0.026513726 -0.34247628 -1.3454057 -0.39158136 0.42958727 3.32949 0.29944992 -1.1338395 -2.2072372 -0.25373587 2.4573145 -0.47693312 1.6592836 -1.8886337 0.9669017 -4.274751 0.19003806 2.0113473 -1.5887358 -4.247483 -1.4924392 1.3304182 -0.022794079 0.6234547 -1.0483426 -0.028336078 0.34426695 -0.41250607 -3.2224252 -1.958098 -1.6403762 3.1449249 -2.0899358 3.697914 2.134467 -1.2949475 2.3775506 0.83007395 -3.41797 -2.7064664 -0.56954753 1.4716408 -1.7288355 2.4683936 1.6487782 0.6633129 0.06195788 3.2149296 -0.83901274 -5.0700073 4.3113794 3.8328958 2.1558678 -0.83870256 -1.4911462 2.4102836 2.2444851 1.1607097 -1.0441189 -0.64294755 -0.15061566 4.04125 -4.906771 -1.7655588 2.9342432 -4.3289876 -0.32997328 3.976782 -1.4895029 -4.405251 0.3826324 0.5967158 -0.45623273 4.593689 -0.7067021 -1.9363768 -3.6387057 -0.688599 -1.3362522 -2.4208605 -1.4767103 2.0196528 -3.44895 7.8835864 2.7915475 -3.13309 -2.0078182 -2.0629888 0.2926762 5.035578 -1.1939396 2.1551518 -2.7504418 2.1558616 -1.9339691 -2.6965134 -0.77886975 3.206611 0.12633657 -2.870258 -1.7149315 2.6948786 0.5702976 -4.633169 1.6269737 -0.66493744 -0.23916504 5.644984 0.6353505 -0.60140413 -0.92277 -4.1949964 -1.4622705 2.4594684 -2.0103166 -0.88834906 -0.99793494 0.6489337 -6.0375204 1.2741365 1.2975508 0.3166901 0.14327145 -0.06718412 -0.13983189 3.209467 0.8257449 -2.5533257 4.4571214 2.1959207 0.53360677 3.293293 0.6488164 -2.0186913 0.054574758 -1.579912 0.080491796 2.733374 -4.6764803 -3.5869253 -0.54786325 -2.3551412 0.5009176 1.9873272 -5.365672 1.1920327 -1.5464572 2.9126558 4.355761 0.56007785 0.13290372 -1.174649 1.1985149 0.82616436 -0.27267605 -0.8140934 1.8042349 0.11755717 -2.6914456 -1.4291767 2.5268147 -2.0806758 -2.328927 3.4035268 1.1787038 -2.656334 -0.09302913 1.5062332 2.2695537 0.92050153 -0.9844437 -2.6872127 -0.051627517 2.7824137 -1.065855 1.8504326 -3.7621243 -0.07749504 -1.2595288 -1.7905234 1.8162377 -2.6141298 -0.89430475 -1.1549007 2.0293367 1.0710393 1.7153431 0.9923006 -2.2638881 1.8433306 4.687448 4.5750036 -3.6471364 1.1433916 3.4991612 -2.0673583 -0.2978053 -4.793798 -3.6856754 -1.7042867 2.6229823 0.19607669 0.16134708 2.9279306 -0.7475759 1.0429323 -2.7804465 1.631693 1.4407855 0.9800198 -2.8060255 2.9074802 -0.79111123 2.1528125 2.942531 0.29091617 2.3512933	2,6-dichlorobenzamide is a member of the class of benzamides that is benzamide substituted by chloro groups at positions 2 and 6. It has a role as a herbicide and a marine xenobiotic metabolite. It is a dichlorobenzene and a member of benzamides.
53477572	1.139065 14.74657 0.87844604 -17.346554 9.590063 -6.8274508 -9.904173 11.7341585 -9.611863 7.085039 12.111439 -12.810631 -0.73644584 -0.23253039 0.6286206 -13.263114 0.6481844 6.890383 -22.662445 8.46877 -17.331816 -12.560982 -7.0095587 -27.650564 -9.770619 9.349883 4.9429445 24.8311 -15.850049 -12.341605 -4.8537545 -6.4876404 2.150046 14.631658 11.383939 11.057975 -0.4151969 32.516403 -8.887494 9.004729 -10.786396 -9.49929 -1.6512537 -6.673762 -19.361061 -2.4788043 8.687129 -2.8866968 -5.77742 16.215096 18.680769 -0.29805824 9.742119 4.631337 5.007608 -11.305502 1.3780682 -7.833622 -5.3747306 -7.8460464 -3.5106905 -8.674202 7.3097935 12.474527 4.173817 6.594334 4.522149 -7.7626395 5.4103246 6.244514 2.85856 6.483342 -7.8907847 10.697043 -10.350843 3.0206258 -11.145444 14.113938 7.884594 10.785412 -14.20728 -12.862351 -2.8888958 0.5025041 1.8126676 -6.387782 1.7059956 10.75684 33.547836 -2.7445068 -4.7942576 4.033796 3.1887028 4.863934 -4.945438 -4.6848817 4.8820143 -11.702844 0.42235225 11.903287 6.1175947 7.0179863 -10.603222 -12.573173 -7.1551147 2.3689842 8.092504 -13.30741 4.509205 25.934187 -22.378448 -0.8463965 -22.891153 6.6980605 13.548594 -6.3766313 0.4233523 2.748327 0.80180156 26.29098 18.947304 -1.3264828 -21.339937 -5.772397 13.259188 -37.130756 29.763369 20.019274 -0.5500999 17.552086 29.796453 -17.558046 -14.331196 23.524435 17.086456 7.2020154 -4.005497 -5.772973 28.7385 10.589907 -10.461066 1.7223222 1.2241447 14.185228 27.795267 -29.743204 -5.4888244 26.481537 -23.577742 5.2901936 16.6929 3.2411933 -8.79594 0.8118565 -12.313171 8.693904 19.31743 17.791021 23.781515 -11.496101 -23.005423 -3.1144445 -17.442936 -14.085666 23.102272 -10.33793 19.911676 14.8951235 -18.820099 8.34826 10.680275 12.456264 8.587162 -10.225358 2.5684183 -11.620097 31.371506 12.880752 -24.04086 -24.750776 12.49998 -2.018821 -14.456943 -1.4927382 11.601464 11.246753 -8.432783 9.028795 4.0954323 8.904937 17.151606 18.33193 -4.722471 -0.7808411 -13.1997385 -2.483563 2.9228618 9.321409 3.1128075 0.90203357 -21.614025 -14.192873 7.4644475 15.44267 2.8510492 -8.614636 -0.19490317 3.2840104 1.2001551 13.4607725 -12.768341 -1.3792686 3.0297396 -16.181246 5.031463 5.245091 -16.210115 6.1558847 6.5953245 0.93584275 4.4663053 5.9149637 -16.447512 2.0456395 -32.59043 -0.31291628 4.644148 -2.2223742 -2.5241077 -0.54928595 -0.3169782 11.284129 -9.75744 -10.812258 0.36263978 5.919453 17.125275 3.9207144 -4.003865 4.2042294 17.897095 -2.8002598 -1.7677745 -8.402216 10.061618 -6.322531 12.401906 -2.8660872 -9.953228 14.402567 11.970574 7.2062206 14.978936 -2.6181688 -12.361632 -2.7537484 15.378724 -24.769266 0.53186345 -15.137373 5.944843 -14.274497 -3.5669942 -5.3201885 14.794071 -3.35648 -1.3065368 4.1854887 6.517274 -6.311472 -5.6469903 -1.4904377 16.44253 9.498818 26.685192 10.100411 -1.4620224 -12.676759 3.5894809 -0.6547698 -11.014735 -12.349367 -12.6537285 -3.214678 22.410734 -2.6466098 7.3477316 -3.743104 14.598095 1.052253 11.480505 6.2495265 17.328018 -3.7399256 19.475851 -15.436358 4.484113 4.4573984 8.230634 13.291701	N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-32-(indol-3-yl)-29-oxo-4,7,10,13,16,19,22,25-octaoxa-28-azadotriacontan-1-amide is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide.
46886842	-4.367489 4.7394977 -6.1271825 -2.8273103 -1.3232119 -13.131075 -5.798877 2.3742368 3.9725802 2.0063438 10.631678 -11.7274065 -1.9086092 21.067133 11.386957 1.3664353 14.134256 0.96026534 -23.384068 8.090624 -5.2008533 -15.43366 0.10241016 -5.7861357 3.1049228 -0.023175329 -0.2512166 16.095825 -3.0607724 -4.2894006 0.54031545 -2.8415062 6.693755 8.490007 5.6824875 3.7639134 -0.51081884 5.1172786 -0.53865844 -5.692947 -2.637393 3.3975213 -1.4737474 -13.341911 5.171457 -6.0607376 12.449482 -6.292792 5.8773093 14.232345 8.115876 -2.0665953 7.558009 5.962241 -1.0039922 6.810283 -13.473782 -3.8863807 -5.5352836 -2.5626707 -3.7943215 -2.7817912 -4.1913104 4.68831 -3.67917 -3.8222907 5.1063237 10.3208 -2.889093 7.2344985 4.941689 -4.21935 -3.606611 0.035643168 -2.1197405 -10.317945 -12.640184 19.17018 15.258315 15.069161 -1.8674223 -6.0377827 -0.68297625 1.5000833 2.6855733 -3.0360875 -0.8159282 -8.775305 16.144556 -7.459451 -2.8426077 -5.682745 -3.22227 0.4462184 1.3490047 5.660237 2.2262774 4.2945466 -5.4688096 -0.6508936 3.4551578 -17.05379 -15.193539 -0.6997499 10.930701 3.1262577 -1.9979992 -6.500569 0.7927598 -3.5638356 -8.842505 -1.7651355 -2.5317583 -1.9271309 15.035808 -9.487078 1.2379358 -4.568886 6.848812 13.825426 8.418877 2.4037473 -9.684692 -4.013978 14.2290535 -12.617736 12.308182 6.864182 -11.473529 7.0596414 4.8128724 2.340529 -16.60168 1.6568885 22.135569 10.940845 -1.0957075 -4.4228835 8.003662 18.387665 -7.3618107 -5.088158 -4.7913322 8.51793 13.060106 -7.6707788 -5.010772 2.487589 -14.870448 1.0708356 12.448358 -3.6810784 -27.866144 6.933406 -6.5676227 1.6774243 14.615911 2.0229068 -2.689645 -14.041725 -7.2525454 4.026043 -2.2204134 -5.805238 11.900698 -6.694019 20.803644 9.249068 -6.3487782 -10.878812 -2.39729 7.264171 9.340339 -3.7437649 -1.7828525 -2.6052332 3.7550395 3.4734442 -3.7951372 8.4988165 3.8278458 -4.193133 -15.705888 -6.7764273 4.212134 -8.762816 -8.828812 7.1185403 1.4473833 3.5959504 5.0562124 1.364788 1.9469863 3.594683 -10.298005 -1.1289535 7.493458 -6.120528 -2.578032 -0.75909513 5.076494 -14.425915 5.0374293 8.645965 -1.7603545 0.5983555 -2.7110276 -4.0105305 6.5583997 1.6842911 -0.8966534 10.005345 -0.9240511 -5.2231975 4.437434 2.6733146 1.3219123 6.4459696 -4.253167 -4.692771 3.494674 -13.298635 -5.1395884 -0.5524027 -8.539368 -7.0780644 6.3905473 -5.6665864 4.09056 -7.989623 9.179394 11.179911 6.7793336 -2.7071233 -7.54111 -0.79233706 -2.0466464 0.28566444 -0.7127887 -8.944742 -0.90221626 -11.542909 -11.469998 -0.1861533 5.229671 -2.8911457 5.34105 0.43683657 -1.1716461 -3.277083 6.699019 10.962522 2.845096 5.889788 -4.480586 -1.2162112 6.818357 -12.019803 2.357611 -7.243904 -1.6526289 -10.241874 -10.929701 3.9909124 -12.791594 3.1864414 2.5278468 0.21775451 4.890644 8.067603 8.117291 -7.1157975 -0.07892113 17.734766 13.624462 -2.8193345 6.947181 7.552749 3.6500394 -3.0074742 -21.04976 -11.058464 -7.925073 11.765237 10.731931 -13.191979 1.2512296 -0.7835274 17.362867 4.391363 -1.6961131 -1.4988766 14.255926 -2.0567524 1.7920632 -10.303144 6.5755386 -6.4198637 4.3443594 8.973837	Chaetochromin C is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2' and 3 (the 2R,3R stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a biaryl and a member of phenols.
135903088	2.473413 3.9884343 -4.2464776 -5.5177426 -1.4940113 -14.000439 -11.130481 14.035122 -4.6654468 13.745926 24.229818 -20.895123 1.143777 20.418451 14.333307 -18.380724 8.569496 2.6393836 -25.034027 6.520892 -14.43282 -13.361268 -5.827013 -13.599466 -3.0326834 2.263103 2.2857783 21.115166 -17.035307 -16.268246 -6.876049 -6.005899 0.6723106 17.19628 6.2625346 13.989159 0.41419128 12.552407 -4.8681335 0.5383301 -3.6339269 -4.5698824 12.337513 -7.0050054 -9.895483 3.026129 16.24614 -8.994225 -5.63752 7.1877956 13.206381 0.34913445 15.200104 14.305664 -5.3463216 8.25978 -11.764764 -2.7364402 -4.971197 -7.249206 10.937138 -6.050786 -6.071364 5.2546706 -6.5052633 -0.56993794 5.239134 4.946043 -0.964229 -0.58283854 8.941938 -7.381099 -8.03708 -0.5664168 -3.622705 -9.23972 -12.045848 19.763489 21.93124 20.582863 6.8725147 -6.806446 -3.4240923 13.569928 -1.5272644 -2.3769674 -7.854995 0.74834454 21.80579 -4.931757 -0.3910572 -3.584682 -2.5437174 0.16575542 0.48778573 9.891025 12.795566 0.23629627 -10.068412 10.197972 -8.818598 -8.086287 -14.150808 5.8596854 -2.8053951 7.00883 -3.8622613 -9.590807 8.574226 10.889019 -23.033642 4.83063 -9.379403 -15.535197 7.1319695 2.8914468 0.9261645 -1.1987576 -0.72609633 30.419563 18.119396 -3.0043104 -7.3525543 -6.645498 13.77356 -21.37343 19.929028 6.413814 2.3893104 14.50993 12.721247 -10.287181 -10.395338 1.2911696 13.211606 3.0950751 8.331245 -3.9991293 15.934668 16.399477 -16.683062 1.5555929 4.27427 4.1858044 24.067078 -17.11361 -18.616318 13.106518 -8.264219 -2.988106 11.536344 -16.823261 -17.418962 -0.23525262 -0.4363693 -2.674713 4.192933 5.1749854 11.309106 -5.383741 -1.6247609 6.273508 -13.992744 -2.4974635 9.723732 -2.788615 16.354486 10.581403 -12.177131 -2.8519814 11.587814 10.955465 6.6582537 -0.70554394 0.6568038 -0.7561118 17.451902 13.198411 -10.091397 -1.5277555 8.613042 8.645791 -16.561695 -7.36824 5.705764 5.4110246 -17.779434 12.525774 1.1782076 4.8239164 19.08943 14.139002 3.335806 1.6766381 -2.7206438 -5.084549 12.043785 -2.1761892 3.1880648 -0.29607958 -1.5125197 -20.112875 10.153043 13.285285 -2.172124 5.4227805 1.3097959 -8.836429 13.25535 7.1718307 -8.098618 14.903882 2.4353795 -2.585588 13.389168 -4.866188 -2.02147 -2.4019573 -1.8948203 -1.802838 3.28671 -9.556257 -18.136887 -0.004345052 -13.630442 -9.343981 6.997156 -1.6629193 10.479816 0.91939867 5.041895 21.772577 6.005195 -5.3522167 1.2328162 -3.0812802 5.700745 -0.42777988 -5.9175806 -12.150791 -0.006183694 -11.338416 -12.18052 0.8803867 -4.583975 3.5936987 18.442104 0.2572174 -13.265026 2.3339963 6.879638 18.088179 11.248317 -0.5112966 -11.053158 -5.052591 7.9106236 -4.7832885 -2.544616 -17.563839 6.2345166 -10.294454 -7.2818093 5.912412 -8.688888 -3.3059592 5.461888 4.365092 7.0953875 6.5946794 4.2912292 -8.57068 4.1882443 29.719707 17.042614 -1.2497561 3.7252061 13.347977 6.572687 -9.002725 -22.370018 -7.197881 -12.277349 10.736044 23.041805 -8.145191 2.8197637 1.045573 21.802176 11.067741 20.450401 2.2049963 20.986326 -4.7772455 2.6160672 -13.899112 1.9541955 7.1642513 14.6769285 9.528316	DY-652 is an organic disodium salt having 2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-652(2-).
139600857	3.575731 13.9771805 5.3998504 -17.509003 8.360112 -20.94763 -9.567158 14.061988 -9.447799 8.588258 12.758746 -22.935696 -2.2266903 -0.7352953 -1.8058746 -10.489577 -2.6330314 8.081549 -31.89326 4.5146728 -19.093275 -15.78296 -4.3872256 -34.593094 -8.858904 19.097681 3.1358957 20.320448 -12.665396 -14.953047 3.5317457 -11.516555 -0.14151686 16.827393 19.573402 14.411455 -11.185715 35.76853 -6.9433 15.142009 -12.089912 -19.2488 -0.27288502 -5.7422066 -23.420622 -3.287196 -3.7855403 8.494109 -1.919686 24.732046 19.929338 8.882274 17.285448 12.16906 14.842746 -15.14346 3.3771408 -1.3943783 -1.1966171 -7.348239 -3.8733275 -26.637352 4.383707 29.128681 12.22203 1.6288431 -0.43603224 -3.198061 4.3203936 -4.999866 -1.6858001 -1.1907675 -12.157614 16.128042 -6.551094 -1.9417605 -8.323475 18.48841 3.9247184 6.492278 -17.81588 -9.358975 0.91356343 14.184744 7.2242055 -4.0639486 13.511051 8.837227 33.578644 -14.144061 3.6399426 9.5475235 11.479781 -2.7562244 3.2537298 -3.5062995 5.721864 0.269127 7.046203 17.90864 15.34757 10.239627 -17.167936 -3.9184299 -12.279644 13.461626 3.4884 5.3862934 8.274198 22.336536 -14.568351 12.502842 -16.782446 -5.466712 12.414019 -9.508299 -3.9981585 11.3192 17.250841 25.80733 29.139677 10.545685 -25.550755 -2.9680085 13.012514 -40.492077 22.561544 28.994186 -1.5828191 15.80991 27.804562 -12.38572 -15.248611 16.340515 25.794336 -2.6174195 10.065681 2.983939 34.88111 2.5289023 -19.541666 3.4620163 4.248089 14.208123 36.661068 -38.60669 -14.447417 30.19285 -25.200388 5.7775574 15.6697645 -1.5890436 -19.83038 9.135841 -14.203116 11.210864 22.296429 27.45541 39.1526 -5.4706044 -27.804077 3.4120548 -17.101631 -18.22155 21.966846 2.2318444 29.007376 21.243229 -13.457533 16.323927 11.665023 22.973345 3.5378492 -2.179107 -5.1936593 -4.0653667 37.986248 16.397743 -33.10249 -32.292587 2.4161847 4.535731 -16.864407 3.1318138 19.844143 9.552405 -4.8997297 -1.805604 13.986616 20.63455 12.660913 27.824625 -7.893433 -1.0452173 -2.2851832 4.728828 1.5594451 16.817123 12.324757 3.7169409 -14.2131405 -5.659616 10.086849 13.436518 6.8787193 -18.096495 -1.7276466 0.8028137 2.0205836 5.3290453 -7.915764 -1.8640351 9.508116 -20.39213 -0.4272281 4.6816115 -19.670773 -1.7184885 19.111847 -13.376463 -6.9866395 7.503735 -13.914709 11.792929 -43.44989 0.84012306 -12.638516 1.0679275 -12.737949 18.336115 -0.3946811 9.114073 -10.968256 -10.475182 0.48166218 0.7130156 27.828054 3.8609676 -14.194548 1.1328839 -1.6698353 -10.506571 7.002905 -5.791967 13.868714 7.634258 7.8042517 -9.594427 -11.572804 16.689299 14.697954 2.3440425 -1.4199637 8.089123 2.766146 -4.215653 14.32326 -25.01059 -17.787333 -10.217935 0.3292584 -15.614492 -2.1423504 -8.250088 10.791978 -4.280923 3.5397677 -12.322509 20.908104 -7.4018664 -10.008268 -8.045339 1.753516 6.5305924 14.984157 28.17391 -9.579035 -10.941345 18.914658 -5.620043 -12.451735 -7.540894 -7.549234 -1.9717315 26.66347 4.398854 1.7808166 -2.6483738 20.928078 13.310839 20.239105 4.2788644 24.791147 -3.0810869 10.881808 -24.738356 10.915525 -1.6959558 13.745634 15.600212	1-O-{4-O-[3-(4-fluorophenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-[3-(4-fluorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
5281104	10.17441 9.781199 -2.7333279 -2.8025353 -8.277704 -6.463195 -6.5647483 0.07358623 -3.1759903 10.905776 8.791416 -6.319049 0.5848957 14.705755 3.7009468 0.3253268 14.687477 -0.7113002 -11.2498255 7.3397427 -8.658741 -6.457941 -6.6074295 -6.3911304 -11.631003 2.2588656 4.4510107 19.911003 -2.1868358 -5.073418 1.2601713 1.5111237 -0.67031205 9.674466 16.863064 1.3617201 1.8077496 0.75691324 -5.914894 1.0198866 -4.2545033 -0.81542194 10.702757 -0.6996641 -3.7434561 -1.3734375 5.797744 -2.5551422 -3.3951316 4.29921 7.744888 -1.9822321 5.884313 -0.028487684 1.5006621 7.3582754 0.23126182 4.916119 0.24033384 -3.0745008 6.158912 -8.840882 -3.7089944 11.463702 -2.126371 -2.6706982 2.8746805 5.8048825 1.8835077 -8.154965 -1.4570365 6.1422234 -7.130436 -1.3682768 4.1620555 -3.3773088 -6.9737015 13.118476 5.9824963 4.5931745 -3.4308915 -0.21288326 0.0693036 11.201459 3.1237628 -7.288804 0.9779364 -6.694154 16.00365 -8.260274 3.930591 -4.5270987 -1.4227755 2.0609124 -3.2018309 6.6188335 -1.7414787 2.7625148 -5.1832247 -0.8906963 3.409027 -8.712826 -6.768154 0.36218423 6.6388125 4.5424247 -10.215535 -0.7423752 -2.5187926 8.983075 -9.871273 0.12909672 -1.0228497 -4.677544 3.9279845 -5.801607 -4.66293 1.3642175 7.4424233 11.077647 4.9222302 2.3695486 -0.560273 -0.5788969 6.975443 -13.391463 12.1974 7.156912 -6.0160775 8.70824 5.2779307 -0.3962392 -11.045126 1.290296 9.062418 -0.34625548 4.427538 4.0560217 8.27343 7.7495117 -6.743246 1.0281049 3.4375348 7.10373 3.796422 -7.30527 -9.0777855 7.8770247 -4.444173 0.06372258 -3.8693917 -5.534386 -10.012905 5.9979596 3.0969772 -5.5743093 1.0331683 5.8177433 7.9005938 -5.3524914 -5.6181107 4.8774195 -5.01516 -4.9568014 -9.852484 -0.40551886 9.801329 5.125293 -2.8205771 -2.1872451 -2.9732754 8.782796 -0.4473825 2.4305904 -3.052496 -2.0896382 1.1933558 9.171434 -2.8998168 3.1189365 1.2461743 2.5134454 -8.304134 -0.055656686 4.177198 -0.57554233 -2.7605567 -1.5832669 1.2678932 4.197568 7.32453 8.522757 7.192902 -7.2282205 4.6117487 6.515055 7.380802 -2.7670364 4.2882004 5.689032 7.4677396 1.3484923 5.620627 4.4075303 3.5832767 5.2270427 1.127029 -5.745162 3.6590233 1.8741038 3.7979026 -0.13692337 -2.8868194 -3.4656076 2.561293 3.4940293 2.4190805 -5.2471757 0.10861086 0.88442385 5.415292 -5.158047 -1.9697998 0.21870625 -3.659484 -5.8281145 -6.2161713 0.116902225 -0.26277184 5.80905 2.668209 0.9909723 7.6145415 0.5625598 3.498888 -0.13988993 2.9249268 -0.30486748 -2.2046583 -11.740436 -7.5943017 -3.9558964 -3.2692018 -0.29554135 -4.314366 5.459274 -1.1398859 2.5439832 -3.7555332 -2.773266 4.3537397 5.292994 1.3608928 4.421595 0.9565392 4.2291784 6.4609222 -3.5181015 -2.8052688 1.023173 -5.0828156 3.0512536 -6.909434 -0.93140435 -6.9676676 -1.8188341 6.454415 -1.3370411 6.8222694 1.6368082 -1.6492634 -3.4512749 -3.696434 8.036207 5.700127 0.19573423 -1.1406217 1.5772998 -1.420051 -7.790425 -12.729208 0.6805451 -3.7015276 2.8266797 3.2739224 -6.1663184 -11.87831 -3.6214638 11.468256 7.6071634 2.494776 -0.26154542 12.141299 -1.2711383 -3.5063794 -11.395263 1.2063931 0.020923197 0.5082709 2.9620695	Paricalcitol is a seco-cholestane and a hydroxy seco-steroid. It has a role as an antiparathyroid drug. It derives from a vitamin D2.
90473137	4.4638224 7.74913 -1.2341663 -3.7613935 0.7422062 -9.088818 -4.6648407 3.82348 -3.4791563 5.5253963 4.859435 -6.8660097 -1.1832072 4.453708 0.6005212 -2.4795952 3.855249 3.4634106 -12.130305 4.108729 -5.3042035 -6.829105 -4.608108 -9.253016 -5.8809814 8.502311 2.4123185 12.325117 -3.3153474 -5.8721914 -0.5403975 -5.26678 -0.52808076 8.232512 11.440433 3.6639974 -2.9342253 10.821749 -2.731775 2.551308 -2.5529082 -4.346083 3.392642 0.08549759 -10.219381 -2.876138 -1.7011416 2.308142 -0.23360495 5.806336 5.332374 0.82746184 7.502761 4.216828 4.38397 -3.419902 0.15356126 0.7182169 0.111156166 -4.1542063 2.885195 -9.834124 0.095413126 12.753404 2.0904467 -4.289922 1.774899 1.7337561 4.627777 -7.620435 1.4629638 2.1302218 -5.0422807 4.042059 1.6267713 0.3279298 -5.778287 7.8505535 0.9874968 1.970203 -6.5563917 -3.33862 2.29919 8.377908 2.082776 -3.2528472 1.8104135 0.014384859 9.789886 -6.1623716 2.5520363 4.546734 5.6786175 -1.9466643 -2.4378405 0.58430755 -0.7359906 -1.825927 1.9392672 0.53872603 4.134959 0.6923858 -6.8026543 -3.2016256 -1.3157352 7.0128093 -2.1619349 -0.09513973 2.0933778 9.333573 -6.2189655 1.3732184 -6.3367033 -2.344747 3.183518 -1.6833624 -3.7161827 4.006373 6.937361 8.161913 9.813917 3.3405573 -4.7881107 0.2602531 6.5012717 -16.652601 9.710793 9.472598 -5.443172 6.665729 7.7638955 -3.7689693 -5.4691033 4.046318 9.5878105 -2.9248369 4.052256 4.8468227 11.291352 3.0420148 -2.5479255 -0.13399681 3.310432 7.324963 8.9949 -9.440311 -4.9034076 9.887842 -7.955484 1.4168078 2.122785 -0.576259 -8.367263 1.9417301 -2.6618419 2.4866486 5.382038 10.78351 13.320709 -2.778298 -13.392942 2.6336768 -3.591181 -6.6398764 3.028348 -0.5084793 8.94832 8.979726 -6.4725037 4.6813655 0.7734725 8.147401 -1.0077759 1.3592217 -2.3068862 0.28540695 11.830936 6.873563 -6.7768803 -5.5675774 1.0645863 1.7165666 -8.594288 0.17992589 7.2008505 3.9753551 -3.8324 -3.4515407 6.31651 7.5945473 6.0477996 9.765504 -1.0335684 -2.0579426 0.15295911 6.0294394 5.095991 5.2295465 6.52302 2.0325038 -2.2590332 0.30119836 2.789101 4.326477 4.952953 -4.7797537 0.6598484 -4.593347 1.0316085 -1.0244601 -0.31439465 -0.2882622 2.0088546 -11.3826685 1.524986 0.0749332 -3.0331235 -5.1773424 5.035325 -4.8370166 -0.5455408 2.758936 -3.2483766 5.6516066 -13.421488 -0.54894197 -8.992751 1.4295038 -4.5553417 6.592141 3.8029807 -0.3412727 -0.36203852 -2.7092772 1.7533505 0.1599994 11.350776 0.019989494 -7.5463567 -5.396374 -1.1282178 -3.6166227 -1.2659831 -1.999492 2.9422421 1.6991545 0.81767786 -2.9440408 -4.713068 1.6470152 9.371632 2.088341 -3.0316794 3.2522576 4.364227 -0.8035759 8.887642 -5.5411663 -9.923866 -3.8844664 1.101238 -5.2510705 -1.3893688 -2.706386 2.5882885 -0.12787385 4.6282277 -6.335863 7.7827 -3.0950391 -6.3221045 -0.85828936 2.2717319 1.3924233 4.5357723 9.847302 -1.4488035 -2.9923093 2.340702 -4.7666206 -6.2705073 0.6774783 -1.3346812 -0.05299312 6.244276 0.16830769 -4.803862 -2.743654 8.862406 3.3166125 5.437546 0.21202978 9.996262 -1.7434064 2.0112169 -8.264445 4.092679 -1.2446178 5.1464734 5.189145	Prostaglandin G1 is a member of the class of prostaglandins G that is 9alpha,11alpha-epidioxy-13-trans-prostenoic acid carrying an additional hydroperoxy substituent at the 15S-position. It has a role as a human metabolite. It is a prostaglandins G, a peroxol and an olefinic compound. It is a conjugate acid of a prostaglandin G1(1-).
90657349	-0.88716984 18.223227 3.2435136 -33.587692 0.74925435 -38.17975 -16.4486 11.913513 -20.043276 5.65527 22.413782 -30.140274 5.8579273 -0.82166964 -0.6870488 -15.997351 -4.908796 0.22032985 -27.407934 15.425191 -33.98276 -13.422143 -15.021325 -25.66416 -11.690229 7.1096606 13.557048 21.385077 -15.295335 -22.92829 1.9960492 -16.574944 -0.93792915 18.250856 11.031849 10.63554 2.66356 10.906924 2.6206326 27.810596 -12.724525 -7.599629 -3.0221393 -3.7195814 -31.542696 -6.913738 9.9145565 2.7225263 -10.316971 21.960722 26.812729 8.917164 5.392335 15.495425 13.669286 -4.7087693 13.681304 -1.0466132 -14.38188 -6.3244686 -2.8271885 -13.63629 19.858885 12.9875 -18.348738 16.12969 13.4206505 7.9590535 0.66630167 2.5525827 -1.7924867 23.287724 -26.90198 -4.369022 -16.22829 1.3241515 -19.716585 -0.67145354 8.080299 32.00076 -21.20177 -13.295831 -9.182608 22.370792 13.8674965 -14.1641 11.045291 11.92597 24.139866 1.3268363 -5.9801674 -4.229048 -10.456849 10.986623 -7.463233 9.764595 -1.6524538 3.1542995 -25.137623 4.83231 5.2341213 1.7310655 -20.218952 -17.444498 7.662432 -14.008855 -5.9804068 -8.81298 -4.435762 23.514788 -20.310753 -24.678211 -20.682543 7.683823 17.585886 -12.442828 16.33099 17.197954 15.222884 22.281849 14.30615 -6.0934906 -20.578236 0.07560457 23.779215 -31.911589 38.320663 39.67001 7.142572 7.7661233 42.00142 3.3428242 -29.95646 24.329113 24.94254 -2.781729 -7.4854813 -12.759529 38.694794 4.4350266 -4.9132376 -13.128375 10.177451 25.586582 34.282875 -38.61027 0.28441572 15.225449 -28.515017 0.5467172 13.404337 -1.6431723 -29.259665 4.458319 -3.9021094 -6.4992623 22.445919 9.721001 21.47479 -18.581863 -27.532383 3.6493196 -16.478209 -28.443335 11.783504 -31.69621 42.361206 12.233164 -16.425688 -2.529883 -16.80347 15.798661 13.237506 2.048469 1.7800416 -19.53919 32.88723 29.513876 -36.636066 -44.330315 30.196379 -2.6920147 -16.021334 10.020455 25.956095 2.761832 -17.306461 11.834754 10.064266 23.836607 40.493988 23.74318 4.6524796 -18.814837 -18.574608 -0.44023585 10.846289 6.927886 5.1016264 -7.8494725 -6.4267826 -25.801939 9.564725 18.348787 -5.250362 -1.7312552 20.937984 14.364869 23.697586 24.159346 6.287725 6.5667567 5.6991615 1.8073499 12.71578 15.763653 -25.376965 2.8017516 5.8855553 0.5842979 9.185837 -8.59069 -21.03251 0.5800423 -34.746822 2.2081814 0.51250327 -2.9520133 -22.165617 12.802372 -4.8125334 14.3345375 -21.626736 -12.802198 15.999827 11.434091 13.133549 -0.081976175 3.2467122 7.5525904 14.874855 -0.2718114 -8.210069 -6.8010483 8.003753 -16.013342 0.79277986 1.7053806 -20.744026 11.814634 26.584494 18.089901 2.2815557 15.027909 -17.23944 7.0850663 26.48612 -17.867048 9.633313 -8.783017 4.1421394 -17.046124 -10.7455635 5.043975 -2.0531237 3.9898422 4.038421 16.074165 25.102116 -3.5635886 -5.6667805 -1.1511419 8.195639 23.784212 35.863117 -19.858522 7.087582 9.873787 -14.446796 -6.972514 -18.989725 -7.603519 -13.97115 18.34333 28.865206 -4.9500036 5.4154534 1.183907 12.783121 -12.036933 38.188965 2.3666725 20.055544 -19.088772 -8.340772 -23.73349 1.0466769 -0.48155922 14.283585 11.170163	Angiotensin I dizwitterion is a peptide zwitterion that is the dizwitterionic form of angiotensin I having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of an angiotensin I.
91828199	7.7625093 9.5452175 -0.67487633 -5.5334325 -6.976765 -7.124712 -9.331396 -0.2796567 -0.75794 10.349865 14.706859 -15.785082 -5.7205386 16.27782 1.8226652 0.77586746 14.248413 -5.2314086 -16.851576 6.807915 -10.595487 -16.255783 -11.347692 -1.8548185 -13.149489 7.1233506 0.25210744 22.306885 -1.8356104 -13.419653 5.848674 1.1647437 -5.770535 9.962165 17.550022 0.43165314 -3.6848598 7.432687 -10.488487 1.7823037 -10.522338 1.939786 16.216082 -5.1467333 -6.403526 -0.9012219 1.575679 1.2986008 -3.3938901 9.088215 9.109509 -5.6574616 5.712179 0.618178 3.09717 12.229188 4.0139933 13.287878 -2.889869 -3.7134323 8.933022 -14.926067 1.8128403 20.774487 -5.495969 -4.873044 6.828919 5.254124 1.437896 -5.1839247 -8.304647 4.647007 -12.009513 -2.2452028 3.862207 -5.154449 0.24417841 15.090515 6.0642414 8.542342 -7.1403008 -2.5663548 -1.378041 12.801356 5.797542 -12.137391 7.6284547 -5.0945635 20.815239 -3.9668443 5.3677764 -6.358592 -6.784434 3.5346978 -0.0374649 12.696486 -3.4847288 6.6342793 -8.839569 -0.8347223 4.720214 -13.005597 -9.82772 -0.107301295 7.726834 4.7384224 -12.755724 -7.0798593 -7.094412 11.433223 -11.602624 3.0823395 1.2230839 -1.2395192 11.566021 -9.159896 -2.7848806 -1.1175811 8.95032 14.279166 4.5338683 9.115659 -9.241578 -1.1958277 11.512657 -15.599806 15.320618 8.756739 -6.1665215 9.604397 5.2776213 3.1357393 -14.401284 4.165358 11.940084 2.17417 3.1648533 4.2059903 17.192944 6.912838 -10.565329 -1.0308238 1.7495493 8.645258 3.4411354 -12.6786585 -9.112528 9.054863 -5.964057 -0.64010215 -8.569883 -2.4209652 -12.598696 6.970379 9.607613 -2.3936377 7.1758127 8.774959 12.912685 -6.4626317 -6.998388 3.171847 -9.262728 -8.721078 -15.805054 1.7323824 15.117699 1.5041214 -4.49464 -2.940403 -1.0503907 11.683588 0.59503686 -0.8397242 -7.6295056 -4.0704474 1.3532251 14.276998 -7.393884 -5.2326536 -7.0275846 6.160677 -12.133531 1.6854012 10.230388 1.2321403 -4.0896463 1.023256 6.7730923 6.8959303 11.145494 10.234225 6.2040243 -12.029278 7.2815824 3.103002 9.027394 0.13072488 2.6218174 3.518877 5.1557937 6.8787947 8.753396 11.131324 8.662694 5.7713127 5.5329785 -0.29015404 4.181847 6.534796 4.463787 -4.9226646 -9.067626 -7.928794 1.9751621 4.8916483 -0.20377617 -4.9996696 3.080261 2.338252 7.5235868 -7.1959143 -5.5878677 -0.5407618 -2.9176621 -12.230938 -7.519478 3.4314842 -3.3415291 15.06776 -3.2794774 0.6699941 3.5998545 -3.076174 7.172463 1.3122103 6.7221837 0.41322917 -4.9534326 -15.130329 -8.466253 1.1861415 -4.5915856 1.6151628 -3.7855048 -0.5061881 -4.864007 7.9143906 -6.63544 -4.725424 5.3707395 3.2796154 -2.3109753 6.515533 -0.2214581 11.264861 7.8617535 -6.664333 1.6972564 2.5820994 -7.3327065 2.9852743 -7.9083576 -1.1262223 -4.063575 -4.2563562 5.1275897 -2.5229335 11.574819 -4.9584703 1.5117651 -4.8957634 -9.878744 9.975614 14.596006 2.17632 -4.6947403 -1.501593 -3.2182553 -8.673773 -14.246602 -4.9198947 0.99945587 2.1955965 5.6125164 -8.104224 -18.619713 1.2248292 16.439823 7.248754 8.100039 -1.9668177 20.743502 -2.239379 -8.59257 -21.226921 -1.8331774 -2.9327896 2.522648 10.167027	35-aminobacteriohopane-31,32,33,34-tetrol is a member of the class of hopanoids that is bacteriohopane-31,32,33,34-tetrol carrying an additional amino substituent at position 35. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a primary amino compound and a tetrol.
71296188	-1.7219765 7.548029 4.047934 -0.9168933 0.66737723 -20.31193 0.014887143 0.8681895 10.627134 5.8839426 2.583454 -5.814605 -10.688817 7.8227625 5.3509245 -1.6091573 4.0036144 -6.002547 -23.34502 11.409873 -10.206591 -14.950031 -12.940799 -4.618012 -8.4894085 5.697924 1.8652825 6.991304 2.3729935 -4.7130294 3.0142295 -3.975302 2.3227315 10.440368 20.707912 -2.0363765 -5.8192835 10.27178 0.97652864 -2.2590153 -12.077205 -1.1046412 -2.269934 1.1760427 -2.6738245 -0.087550625 0.799462 6.9217744 -1.9304554 22.481018 10.999017 -6.022755 13.097829 1.1205443 15.403383 -1.307371 -6.7217035 7.610908 -7.0300183 -0.34748578 5.1270623 -6.7763047 -1.4638599 7.5783563 -7.1329246 -1.3806224 3.2074666 6.2386765 -0.14212072 -7.653493 -1.0284079 4.9737 -9.463008 3.2024403 0.32145458 -6.7298574 -18.944593 12.146829 0.17565022 5.281101 -10.067895 -8.087604 -2.6375017 4.5265474 3.8527868 -4.677797 12.246473 1.7314074 8.34056 -2.0245435 1.5858663 1.3986521 -1.3830713 1.8865483 -6.414046 -4.6832924 6.760762 3.2839725 0.4263268 -7.746036 9.424553 -1.2256927 -15.335442 -0.642575 14.220795 2.6192963 0.67005396 -1.4301121 0.93346626 3.6095707 -8.488058 4.133736 5.220802 0.73084396 19.341639 -11.035996 -2.6123192 2.3850095 14.740676 7.2272744 12.491399 2.6511915 -15.395707 -4.514804 8.034954 -21.40981 18.807709 7.6009083 -12.787164 6.080253 2.245147 5.7761045 -12.261941 15.343629 22.398405 5.680428 9.570367 -4.366756 13.956186 14.621699 -6.763837 -1.271887 4.6285787 6.2584586 20.939886 -3.1366506 -4.708853 16.850866 -13.60209 1.9619086 10.522376 7.574009 -13.4638405 0.096306995 0.53983223 5.7061405 21.769018 8.760843 17.038448 -4.330808 -18.107431 1.9288542 -8.500451 0.3679265 5.5814676 -5.3963733 26.805994 7.5715194 -15.218487 0.23778631 7.309321 11.91886 7.2400074 -4.4549394 -2.4228792 -0.6515095 10.931429 11.458826 0.43055603 -1.6190813 -10.502464 4.400732 -9.337939 -1.4908829 0.09032311 -7.64707 2.9079602 -9.316981 7.068028 0.43301952 5.411486 8.658787 0.5006087 7.9087396 -3.4550812 8.473728 0.8368573 -0.38175684 3.2846842 5.8208632 -0.5510172 -2.1354597 6.3789067 13.244854 6.6420403 0.33224094 -1.2470318 0.33832705 -0.12213686 9.572057 2.06855 -2.714212 -7.474744 -4.973983 -7.0807595 7.725435 -0.7618537 0.8907633 4.204498 -8.310275 -2.354322 -3.3046827 1.6987084 10.188972 -3.8395517 -12.814058 -12.813939 -0.0672493 1.688433 5.7749147 -0.29107782 2.3891327 4.3522177 4.8907156 -0.9788511 -0.49071652 11.892762 -0.9299555 -10.336561 -3.1679888 -3.24319 -3.2780464 -2.5255709 -2.439204 7.413565 0.083424486 -2.561834 -5.360763 -5.432349 -3.2926655 4.66694 2.1925783 -6.5285687 8.8064995 9.087099 9.5609255 -0.20295243 -21.371271 -2.910812 7.1053934 -7.1871614 -3.911368 1.9471278 -3.592489 2.0169718 -4.216407 7.1319494 5.4369416 11.373605 1.5532126 0.5518782 0.3856297 0.009015301 -0.74392366 16.59996 10.431826 1.4789202 -8.183168 5.5748854 4.904731 1.4523085 -5.7044086 -0.671075 1.844023 11.04547 -12.448954 -8.9984045 -4.5705757 13.301952 5.189618 2.262613 -7.90713 18.059595 -2.6219366 2.4363065 -17.809307 -1.3289231 -6.683754 7.7722483 3.6821635	2'-oxokanamycin(4+) is a quadruply-charged organic cation arising from protonation of the four amino groups of 2'-oxokanamycin A; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 2'-oxokanamycin.
57339230	1.5727937 2.5200756 -0.31205562 -0.6246049 -1.9479512 -5.4050107 -2.9529264 0.91501516 -0.74139047 4.667575 -0.4459802 -2.7797654 -0.11906998 0.7637776 1.0635903 -0.6498622 2.5712535 -0.75543606 -4.6157055 3.2067544 -3.1749218 -5.2829137 -3.189701 -3.3133156 -2.4356046 1.9658408 1.52842 4.793668 -0.63110024 -3.8110995 -1.4543095 -0.6895956 0.8122819 3.6444383 3.8251295 1.7510445 -0.53019804 3.5310686 0.8734929 3.9555979 -3.5001502 1.4428035 3.8162255 0.246953 -1.6052729 -0.09929682 0.7416808 -0.41824535 -1.7965455 3.1774237 4.0783443 -0.01994571 2.4821296 0.014514454 2.647361 1.9714607 0.40307748 0.3549406 -0.3754773 -0.743375 2.684343 -3.7202792 -0.38549954 3.049325 -2.9554493 0.9119994 0.70231164 2.9830089 0.9477007 -1.1572553 0.6802858 4.077861 -3.5870569 -0.53464687 0.6058429 -2.8417885 -1.599859 2.3518012 0.288004 2.592585 -2.1890464 -3.2440403 0.2573294 2.7763674 2.7614114 -3.927829 1.4025067 -0.22439972 2.551008 -1.6094798 1.1781684 -0.27534908 0.92410004 2.2301278 -0.94260657 0.8896059 -0.39749974 -1.7871783 -3.168819 -2.5575213 0.6781932 -2.106998 -5.264372 -1.7423772 3.192626 -0.5226779 -1.5614946 -1.7045543 -1.7487005 2.9585333 -0.50273824 -1.0683188 -1.0712287 -0.058241412 3.0150542 -2.2715437 1.5974357 1.9756376 3.0167227 2.4037046 0.9481874 -0.56970686 -2.7137344 -1.7362219 1.8831452 -4.0904202 6.104093 3.1346319 -2.598676 2.7284322 3.3470416 2.562227 -4.690082 3.0495799 5.1793733 1.4087373 1.3633236 1.3628616 4.801627 2.9284408 -0.42998114 -0.7102887 -0.63225156 2.9081364 4.2941203 -3.3389573 -2.118495 3.171448 -1.7355345 1.8461865 1.1301584 -1.0421171 -4.386638 -0.2082685 0.8358972 0.7498841 6.0137076 2.4011269 4.1951866 -1.9043729 -6.042205 0.8842367 -2.031362 -2.5502937 -1.1286156 -3.5354636 6.7578735 2.4617388 -4.206426 -0.60854864 -1.1007775 1.9823427 2.6709704 0.34079224 0.6864616 -0.39708054 1.6834809 3.7397122 -1.1488442 -0.38949826 2.0207918 0.1922333 -3.9582047 -0.012542874 2.9305196 -1.1262914 -3.3600423 -0.2954998 0.5267097 1.133023 4.4387636 2.4798815 1.8898032 -1.1600596 -1.3351299 1.749173 3.6900218 1.3099985 0.9869033 1.0991756 -1.3396442 -1.7662567 1.5480816 3.8940167 0.328255 0.5039164 2.9145818 -0.7821683 1.879384 3.529228 1.2528374 1.2636881 0.5002382 -1.4491146 2.847105 0.29971462 -3.1394687 -2.513905 1.4808872 -2.6942205 1.3865995 -0.30166084 -2.527974 1.8696729 -2.7228882 -1.5249636 -2.0752513 1.0474361 -1.7593505 0.94507056 1.2025393 0.8878637 -0.47884017 -1.3274617 0.011551417 1.1443411 3.5532103 -0.75393337 -2.413606 -2.5845473 -1.9018037 -0.5195694 -2.2755551 1.4487674 -0.93719995 -3.5100024 -1.357354 0.19569342 -3.8280075 -2.6320539 3.7650998 1.4333887 -2.0108528 2.004199 1.3390347 2.3854556 3.5342677 -3.0104012 -0.3512916 -0.7536248 -2.7686827 -2.4531016 -1.6627216 -0.9019413 -2.916506 -0.8897965 1.9003288 -1.72887 1.7487022 -0.17802534 -1.6747189 1.627629 -0.31886363 0.8969049 3.531899 -0.9462484 -1.5652767 -2.2092 -1.5987154 -1.4287724 -2.3371246 -0.14641893 1.6040831 -0.80617994 0.5109103 -2.6434128 -1.7943485 -0.124420926 1.5905492 0.68739265 1.5922928 -1.7666883 4.608016 -1.1089615 -0.9070642 -4.9450097 2.3703885 -1.5735981 1.6163669 3.130572	Tetrahydro-4-hydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group It is a 2-oxo monocarboxylic acid and a secondary alcohol. It derives from a pyruvic acid. It is a conjugate acid of a tetrahydro-4-hydroxyphenylpyruvate.
2151	-1.2357163 3.900445 -3.8297951 -1.7397239 -0.31517634 -3.6836529 -4.898559 3.5082514 -1.333414 1.7430291 3.15968 -5.6507006 0.031562157 7.0908036 1.2167183 -3.1061795 3.2013052 0.75279176 -6.418284 2.866209 -2.5269945 0.3684139 -1.959071 -1.984707 0.08486367 -2.3893375 -0.51828337 4.223073 -1.8104225 -4.637429 -0.7139331 -0.73252445 1.6596067 2.9330707 0.33997485 3.500146 2.6800036 -0.113974154 -0.8902502 -0.41737047 -0.8353591 2.5014164 2.0002666 -2.1537638 -3.7460396 0.122725986 5.4497566 -2.5970037 1.10946 0.115967415 4.254422 -0.5326869 1.418105 1.7321097 -3.708878 -1.5841435 -1.4415284 -4.8554277 -4.527496 -1.9783251 1.3384234 0.051477782 0.36781833 0.9518981 -2.2708223 1.7802839 -1.2235016 2.325309 -2.171209 2.886556 0.9578037 0.57081383 -2.5975757 -0.7489024 -1.1909782 -1.4629817 -1.8199201 4.0307508 5.2853575 6.238225 1.3968923 -2.7464485 0.82992774 2.729375 -2.7639642 -0.857513 2.3919358 -1.1915258 5.3979006 -3.3710368 -2.3600845 -3.4180517 0.94170916 0.5688635 -1.0286978 3.5607908 -0.3109456 0.3207442 -3.8571415 0.67955655 -2.5823638 -3.2006989 -3.940359 0.5325098 1.7013117 0.3506228 2.367117 -2.4880855 -0.19692546 0.80945945 -1.2884054 -2.5414782 -3.3223958 -3.1809506 5.862983 -2.3285294 2.8524656 1.3455527 1.0515338 4.028071 0.67767197 -1.9320252 -4.0500937 0.3604942 4.07063 -3.2968504 4.6031423 2.8998172 1.1220647 2.0663605 4.5592628 0.7676069 -5.7675514 1.7956642 5.26488 0.83669144 0.034293443 -1.5776438 0.77037615 4.825265 -0.9220448 -0.7021146 -0.26167688 1.9088652 7.756526 -2.288167 -2.330051 3.7701144 -3.8662863 0.18804586 7.0571923 -4.5651793 -9.733706 0.6940711 -1.9809039 -1.3987805 2.160252 0.75538427 0.7685654 -4.7152076 -0.22979297 -0.99000466 -6.7726254 -2.1985366 2.5777593 -4.157897 8.639589 3.4396088 -1.9817111 -3.1128993 -0.29126954 -1.7848775 6.4994826 -0.19794959 2.5541575 -2.684478 2.6061018 1.1356239 -2.8236663 0.533067 5.4301534 -0.37066957 -1.8867304 -2.277581 3.0512497 -0.9046917 -4.2907095 3.7658982 -0.92906594 0.058531396 6.143728 -1.5478137 -0.2655357 -1.741848 -3.5953412 -0.84809184 -0.32714927 -1.8247123 -0.43421385 0.26720652 1.7651477 -6.86095 0.38104185 0.944507 0.4203478 2.6490269 2.4409363 -3.812717 5.5057187 1.8874445 0.60873437 5.663442 1.3918515 5.2152085 1.9848535 1.0225923 0.18686506 3.2496843 -2.952543 -2.5113132 1.6101317 -8.778343 -4.319884 -2.3489504 -5.4320803 -0.19949871 4.02602 -4.0471535 0.33016443 -3.2013302 1.486142 6.031682 1.3017211 -0.47771424 -1.2577522 -0.6072775 -1.2107027 -0.16614725 1.9473675 -0.63077104 -0.10007535 -5.5119176 -3.8418963 0.48395678 -0.82674706 -1.5942125 2.8076296 0.34709203 -3.3132262 1.8193636 2.5807898 5.105639 3.9077363 -0.9099415 -3.6741638 0.68372434 1.7764239 -2.97042 0.74049616 -4.3711605 0.21543229 -1.7776262 -4.8673134 2.379153 -4.001917 -0.22707993 -1.4222915 2.032969 -0.002943391 4.3910284 2.900952 -1.8538282 0.9775348 5.0294313 6.4983535 -3.7112648 2.854002 2.8420382 -1.404077 -1.4035501 -5.155248 -3.582205 -3.8198013 4.482705 2.4897056 -2.3615365 2.4817312 0.22528732 1.7434161 -0.66000056 1.4088782 -0.25011098 5.89809 -3.675203 0.67507493 -4.3281336 0.2080786 2.499193 -0.31755677 1.4589448	4-aminoantipyrine is a pyrazolone, a member of the class of pyrazoles that is antipyrine substituted at C-4 by an amino group. It is a metabolite of aminopyrine and of metamizole. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a peripheral nervous system drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a drug metabolite and a marine xenobiotic metabolite. It is a primary amino compound and a pyrazolone. It derives from an antipyrine.
136181833	-1.8761845 17.556168 0.15134501 -5.7176704 -2.1730406 -23.116692 -6.31735 8.642666 2.6802533 4.4277205 11.020499 -16.213398 -3.2630565 14.019541 0.72571325 -6.1702995 1.1620173 -1.951699 -30.291187 11.977144 -19.005077 -15.962695 -12.6314 -13.37668 -12.12573 5.3745475 2.4977732 13.806994 -4.6909056 -15.594292 -0.4735285 -9.093735 3.0704396 15.386208 17.900085 9.847464 -1.3844869 11.3929205 -3.084906 4.587502 -8.329233 0.58660847 -4.1358356 -7.8292933 -11.543209 -0.040863186 6.4468327 3.2905657 -2.8569179 13.185518 17.251608 -1.6797111 9.416172 8.84409 11.3975 -3.8559852 2.3451495 -0.8807459 -11.365803 -4.4093046 0.77616 -6.1760445 5.9969954 10.888698 -6.9275765 2.4295835 8.054614 6.344246 1.2330691 -3.835689 3.5364103 10.321877 -16.16694 0.51165235 -6.8978214 -2.317656 -16.158764 12.003051 6.855499 13.48488 -8.549726 -14.194491 -0.4244144 6.921222 2.1619523 -6.565985 9.748566 8.772618 14.416882 -5.722693 -6.3650846 -5.2371407 0.98628414 2.841468 -4.6938977 8.0063715 7.2759132 -1.2173045 -5.0300775 0.6979637 8.453715 -1.7953928 -16.539822 -6.2733293 5.1889014 -3.10635 1.059703 -1.4900941 0.87877923 10.595427 -11.154587 -8.00668 -10.033158 -4.485282 17.997923 -6.0611587 1.7164502 3.0011156 11.571284 12.484583 13.355749 -0.079135776 -21.153807 -3.4927053 11.786391 -19.320244 24.37563 17.098537 -6.1692667 10.391413 12.7543745 1.3855734 -19.465504 12.961463 24.504635 1.3940066 3.789538 -3.8065386 23.233438 11.660711 -3.8086538 -5.9776917 1.8252813 13.699976 25.32013 -13.957708 -4.9428225 18.998987 -14.180101 1.8128668 12.043323 1.8181472 -28.256786 1.2021867 -0.4229966 1.8161983 20.322147 11.211819 15.966627 -11.023188 -15.398219 2.585149 -15.08106 -9.711542 10.47408 -11.600392 28.166574 10.128667 -11.046739 0.674061 2.664851 9.946321 10.65232 -7.2200937 -0.6258013 -4.9415517 19.84092 12.362903 -4.0787306 -8.551628 1.4421989 -1.2254287 -11.306678 0.20785739 10.899608 -4.9841576 -3.719678 2.0541084 7.203476 2.1371355 17.75692 12.184765 0.9996446 -3.463457 -6.1741204 5.0774593 3.9475334 1.3268661 -1.2545325 -3.4539104 -3.7262383 -7.665636 9.736952 14.100098 7.6778774 3.5391374 0.86905354 -2.9924002 10.042141 7.9594717 3.5603821 4.04789 -0.3220327 3.6922216 3.00602 8.059043 -3.7139046 4.3934436 5.42203 -4.8637238 -0.26680478 -13.704267 -8.913799 4.453819 -18.531643 -7.0373015 -1.285721 -5.02112 -3.4260385 1.5342184 -1.8458248 11.966915 -2.7465842 -3.9746256 3.6038232 -3.119786 12.334728 -2.3608084 -3.960301 -3.5288458 3.3071291 -7.8551674 -2.7527046 -5.811258 11.004304 -2.2009096 2.0015247 -2.4464397 -3.7790096 3.8888197 12.437338 8.172982 2.8177147 10.247836 -2.4770808 4.8401504 7.5303507 -16.003544 -3.2454793 -2.2979956 0.16049628 -8.9092045 -5.1272035 1.651094 -3.1817398 1.5042984 4.9155493 3.190045 11.842296 -2.1787367 2.314558 1.6712956 2.361339 4.255921 22.803232 6.734114 6.762123 -4.2002153 2.3352408 1.0004706 -7.082813 -8.468963 -7.016515 7.027449 17.517971 -7.5775948 -3.554697 -2.1529062 13.162663 -1.2085407 11.390299 -3.268928 21.495499 -13.114068 0.6465045 -15.338504 -6.2576513 1.2324418 6.357348 7.842253	N(5)-formyl-5,6,7,8-tetrahydromethanopterin(3-) is trianion of N(5)-formyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is a dicarboxylic acid dianion and an organophosphate oxoanion. It is a conjugate base of a N(5)-formyl-5,6,7,8-tetrahydromethanopterin.
5316821	-1.9798325 4.391255 2.0753546 -2.3667943 1.9596131 -11.415742 -1.4390733 0.969818 4.2544203 2.5047956 1.9644938 -5.7718773 -3.1063428 7.886395 5.238506 -0.8215314 4.3437114 -2.378404 -14.898732 6.42579 -4.3493505 -8.893114 -4.179261 -6.33434 -3.3460135 1.2184283 1.0506111 6.400847 -1.2961824 -3.0318012 0.16102779 -1.1136729 2.8832722 5.1591053 7.926302 2.0870492 -1.3867642 6.094812 0.69595516 -0.64612013 -6.4274607 0.6290355 0.23627947 -2.0134552 -1.6423562 -0.76985383 3.6388576 1.3346286 0.4363919 12.941199 5.3362765 -0.5157383 4.9980507 0.9287069 4.72104 0.80363894 -4.5079503 1.8607529 -1.8897911 -1.445985 -0.5935321 -4.9398656 -0.26603276 3.286137 -1.6494141 -0.8395591 1.132917 1.3673028 -1.3847725 -1.4893436 1.9372177 2.08506 -3.5823522 3.0139742 -1.0134871 -4.555888 -8.7094 9.115253 1.6559894 3.6023414 -2.743902 -5.0264854 -1.6140939 0.04117439 2.141947 -1.1150457 4.4275837 0.375753 7.7808867 -3.3407903 -0.5355467 -2.578012 0.10575655 0.39143163 0.7994989 -1.9825041 4.004557 1.6756712 -2.9811773 -0.6817733 4.7539277 -2.0738697 -8.807368 -1.5675805 5.9239306 2.9631789 0.015730202 -0.61399466 2.1226554 1.4963129 -5.26687 1.2909777 0.14194696 -1.5667583 9.745327 -6.296837 -0.34264356 1.0984747 4.8454967 6.6441193 6.2467012 1.825415 -9.037173 -2.4445188 5.435878 -12.151471 8.079691 6.2261515 -6.713149 4.3527465 1.7312655 1.5531263 -7.765921 5.4821773 13.333635 4.9266157 1.4766707 -2.6440582 9.445192 7.89797 -6.1847463 0.47442678 1.5760765 3.2643836 14.227076 -7.30009 -4.741056 7.618528 -9.172824 2.897676 8.9297085 -0.18589625 -9.402426 2.4709978 -2.96728 5.1546593 10.4101305 5.630365 8.535603 -5.0346475 -8.92315 0.8329821 -3.7625682 -2.744948 6.7474036 -2.0349538 17.214827 4.6544785 -4.4458003 -0.9870183 3.7256753 5.9341354 6.2627554 -2.5305839 -0.47551793 -0.57713515 8.19712 4.9852357 -4.621042 -0.32524073 -1.731498 -0.46261758 -8.857571 -1.6357117 3.212962 -2.1555398 -0.2768697 -2.4554033 0.5005863 0.72454643 6.3790345 3.0267477 0.7817428 2.459076 -2.9967494 3.7221477 2.0091944 0.6190758 1.0290091 -0.19238001 -0.061740264 -4.4206367 3.7970011 6.901723 1.2858533 -1.8449664 -2.3745437 -0.47576165 1.9038146 4.689093 -0.19412187 1.4600142 -3.0823815 -3.3154492 -1.1132982 3.614126 -2.9442286 2.3473127 2.70938 -5.147459 -0.0029293597 -4.221709 -2.852934 3.8556263 -5.618704 -4.692973 -1.7516273 0.04991246 2.167947 -0.9476618 1.8989712 4.5112877 1.9256301 -0.35860628 -3.1839902 0.548457 5.1258197 0.7633252 -5.63447 -3.2408924 -0.8610931 -3.611355 -1.9116778 -1.2067298 5.579149 0.21001722 1.1913143 -3.367635 -1.5994129 0.744784 2.3284235 4.5840297 -1.409132 3.072376 1.716325 3.107911 1.3100152 -10.1361475 -3.3293903 -1.1753668 -3.0419312 -4.9532685 -1.214644 0.91659415 -1.3322012 -2.2301915 3.6676133 1.8595561 4.25253 1.3008375 0.66543794 -0.058056727 0.12447533 4.280657 10.667358 6.1797023 1.1398114 -1.1727428 4.0773044 2.570683 -2.5425944 -5.1840773 -1.8919487 1.2458483 7.8803415 -5.8937225 -0.56421363 -2.2322798 8.652755 2.5283475 1.9852192 -1.4091939 10.310363 -0.89595735 3.4652753 -7.6845727 0.8840574 -3.0915184 4.874154 3.6006036	2-(3,4-dihydroxyphenyl)-ethyl-O-beta-D-glucopyranoside is a beta-D-glucoside having hydroxytyrosol as the anomeric substituent. Isolated from Zantedeschia aethiopica and Picrorhiza scrophulariiflora, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside and a member of catechols. It derives from a hydroxytyrosol.
5280385	-1.1385899 1.8130641 0.17659357 -2.660173 2.3803651 -6.4518776 -4.987081 -1.106234 -2.5266669 2.6675525 11.152743 -8.08064 3.2038772 11.114368 5.499961 -1.8821539 1.9176244 0.25042444 -13.172528 5.8366356 -0.54315513 -5.3958755 1.4172658 -5.1550574 -4.2626286 1.2935472 0.30842745 11.566829 -2.39546 -4.725998 1.2674637 -3.424203 1.3581712 3.4172428 4.2389073 4.889689 0.25263864 6.89904 2.0554898 0.53343314 -0.8324053 1.5507578 -3.6462626 -5.5301304 0.048264414 -2.7104707 5.3799357 -5.2055445 2.487242 2.079573 6.313281 -2.8275833 3.16116 0.5235969 2.372138 -0.47662783 -2.900761 -0.3450486 -1.627049 -3.464194 -2.731142 -2.798586 -0.98528075 5.1820884 0.16237065 -0.062933445 1.4427701 -0.7803184 2.5700016 -1.4386176 2.1922426 -0.14395654 -3.281191 2.8895268 -1.6502717 -0.67248034 -10.225498 8.590233 5.5824833 8.627409 -1.7936192 -2.4833324 -1.6291409 1.9808661 1.4450735 -1.7885594 -3.2636826 -2.3025146 10.311536 -1.8117484 -3.7677064 -2.2961586 3.9711215 -0.19602583 0.8746292 1.4560487 4.1125627 -0.015658692 -1.0940562 1.5759988 2.3647459 -4.462121 -2.9623823 -1.6185982 -3.215325 3.3599305 0.06496905 -8.516557 4.042325 4.0820565 -4.585455 -1.4782586 -8.054854 -2.2891085 7.055181 2.7138295 0.14444631 3.4943163 0.9955893 4.475787 7.0173616 -1.7187326 -1.7129104 -0.3840933 4.775786 -14.472092 8.537126 7.336797 -4.235078 4.4679775 2.7743564 -2.8607125 -7.4166737 1.383225 6.0866885 5.6354747 0.52294195 -2.0297322 7.2002907 5.82485 -4.3424215 1.9361117 -1.2428825 1.6080265 9.155607 -9.926928 -1.6641539 3.205922 -4.412817 1.1303056 4.742876 -1.4162439 -12.292589 3.3638 -2.5033252 5.342348 2.2861094 2.4736092 7.2253194 -5.2066317 -5.697341 4.226212 -1.4825333 -3.4919572 9.814834 -2.888186 5.6593432 9.318891 -2.227786 0.41094697 4.8516054 7.7004623 3.359807 2.160901 1.9489323 -0.053286776 9.216558 3.0045786 -6.2663937 -2.3098824 3.4458375 -0.35604024 -7.2459927 -7.0592227 4.772159 -1.574401 -8.497631 3.329189 -1.3515183 2.396769 5.4323835 3.4369915 2.281696 -1.4674156 -0.33816594 0.7151813 3.6159768 -0.5138867 2.7160897 1.0132173 0.76644725 -2.2254648 2.071021 1.263765 1.748492 -1.1230756 -0.786642 -1.9374232 4.3006086 1.7353282 -3.4177551 2.5867412 1.1039355 -3.4536245 1.7428207 1.5843688 -0.5574106 3.6074862 2.7925575 -1.2767789 2.9818377 -0.010023428 -6.237817 0.35436052 -6.1377125 -1.804053 1.3625703 -0.37885624 1.3870145 -1.1886972 5.7193713 8.294965 -0.83566725 -4.6849976 -0.033100992 0.6188918 0.108633615 -1.0005105 -4.539741 -2.3475368 -0.8819399 -1.0030557 0.6381041 -1.9045548 1.8759608 0.6792234 -0.29429927 0.5407566 -1.5731775 1.9049444 -1.042765 6.4855404 4.5053144 0.67073834 -2.259427 -1.8624873 1.6917403 -3.3299394 -0.13301557 -4.916662 0.9941151 -6.1399617 -4.7501993 -1.2879696 0.17859301 2.2663474 0.97167164 -0.36334866 1.0347359 1.6150666 -0.8080249 -3.654671 3.3129914 6.868869 5.38922 0.29647264 2.252621 3.6819592 3.180156 -2.5959055 -7.143997 -2.2904072 -6.027804 4.7373395 5.041205 -1.0367373 6.156389 -0.7923367 3.2453508 0.96855164 2.9359996 3.1829362 5.5087166 -2.9779987 4.057216 -5.4081335 -2.1341894 2.012033 3.4921267 5.315809	Sinapine is an acylcholine in which the acyl group specified is sinapoyl. It has a role as a photosynthetic electron-transport chain inhibitor, an antioxidant and a plant metabolite. It derives from a trans-sinapic acid.
193493	4.566214 6.366492 -4.3101425 -2.4449234 -5.102825 -8.339735 -5.274136 -0.06307054 1.4452004 9.198316 5.771844 -8.497587 -1.3744382 11.2713785 2.2409165 0.690867 9.259706 -2.8584473 -10.464482 6.816492 -8.474125 -9.626191 -9.281547 -2.3744895 -8.864134 3.4368913 0.9837968 16.097862 -1.4844165 -7.3087454 -0.068847656 1.5582393 -0.8136215 7.521786 10.260172 1.9327141 -2.3213665 4.765195 -5.763264 2.3653364 -5.982104 1.6018435 10.376116 -1.5559298 -3.216424 -3.441647 3.4281538 -1.6248944 -2.4954782 5.9932313 5.605766 -3.2436955 5.7373004 0.013194144 3.0359032 5.464456 1.4718254 5.244202 -1.0004374 -0.73819274 5.6511874 -7.97565 -2.8448677 9.106324 -4.039537 -1.5488791 3.5382707 5.4418154 2.4217093 -4.45813 -3.0568826 3.4797187 -6.7422338 -0.4932594 4.731168 -6.6427603 -3.6865187 9.778857 4.8382044 4.9984727 -2.9126594 -3.5240393 -1.4448156 8.438691 2.8442671 -7.5768304 4.8714833 -2.777445 13.894949 -5.788262 3.4789867 -1.6058877 -2.3076768 2.2660856 -3.313164 6.4240146 -0.84418494 0.7564516 -4.275338 -2.0858655 0.18508033 -9.052034 -10.23302 -0.72434044 4.781361 4.0045977 -7.875301 -7.2809725 -5.6799173 8.45071 -9.879429 1.804854 2.825075 -0.6916517 6.191024 -5.5187755 -1.0316393 0.119090214 5.6131487 8.280963 4.3504157 3.1249816 -5.1198554 -3.3090866 7.273853 -11.208896 10.467389 6.4303775 -5.7203836 8.572802 5.9894147 1.8927606 -9.698358 0.732428 9.32586 2.7090232 5.763861 4.5220337 10.751948 7.819024 -7.108755 1.5927265 0.85096884 6.518095 1.9368373 -6.4887886 -7.1465697 5.0869827 -4.791277 0.5421325 -2.6114578 -3.9305024 -8.906968 2.515716 4.3202615 -2.363778 7.9311514 5.069804 7.3255916 -3.3897429 -7.8799124 3.2221808 -7.761261 -5.004514 -10.676625 -3.7330275 9.471885 2.0694194 -6.1701646 -2.4526694 -0.7612124 4.4327297 2.1350582 2.4992545 -2.2559018 -4.1988688 2.3485043 10.0081215 -4.0650024 1.4524151 -1.3428167 6.053477 -9.19723 -0.6942084 6.207731 1.4152607 -2.7909162 0.9014877 3.2011116 4.700617 8.769884 7.937897 6.4017305 -6.979678 0.74864733 2.5472267 8.429966 1.5447589 2.6461637 2.5037432 1.9463356 -0.8308428 6.9788175 7.9181857 4.5688453 5.785947 3.6197643 -1.2565299 2.7088337 5.7602687 0.3504129 -0.5035088 -4.5954714 -6.291593 3.0783453 2.023104 -0.30868497 -4.493932 0.17584024 0.20528437 4.398184 -5.62839 -5.092098 2.4255571 -1.8388226 -7.3552065 -3.2278636 2.3554778 -1.2782779 4.7886906 1.2463156 -0.3574325 3.9940538 -2.420742 2.5915546 3.2860878 5.49131 0.3091864 -0.65830976 -8.884177 -6.326404 -1.665675 -4.946167 3.058385 -4.61879 -1.7839558 -0.042211592 4.6025214 -2.8714864 -5.156142 5.477917 1.514843 -3.7060838 3.4146235 -0.74944764 6.469331 6.9135733 -3.2587779 0.6406033 2.4346662 -5.8881483 0.3530258 -4.6820264 1.6290416 -5.290287 -3.084099 2.9888768 -3.0482109 5.2226305 -1.7931798 -2.1853397 -1.2200665 -2.8283603 7.946401 8.686279 -0.61713237 -1.6399124 -1.9440655 -1.8898826 -7.872546 -10.322456 -3.1923099 1.5133991 0.99714625 2.6131554 -8.022727 -10.818367 -1.6355798 10.214464 3.676422 3.129647 -1.407819 12.978688 -0.6859642 -4.1762705 -11.894923 2.3679147 -3.016589 2.695275 5.3057265	7alpha-hydroxy-3-oxochol-4-en-24-oic acid is a 3-oxo Delta(4)-steroid that is 3-oxochol-4-en-24-oic acid carrying an additional 7alpha-hydroxy substituent. It has a role as a human urinary metabolite. It is a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a cholenoic acid and a bile acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 7alpha-hydroxy-3-oxochol-4-en-24-oate.
44263864	-7.0116735 17.10922 9.426394 -1.2609181 1.8231664 -48.208046 5.770256 -1.6537465 29.453512 10.360227 -1.4936348 -11.855107 -23.587542 16.381563 12.750936 -6.2650537 13.229641 -21.308876 -58.283325 27.28874 -14.140278 -37.23569 -26.924412 -11.840176 -22.24995 5.843114 5.9721413 14.827566 4.238591 -15.030043 5.832138 -4.2931104 7.323309 21.430786 41.54123 0.10897794 -12.271775 24.840921 5.6277523 0.25660276 -26.872587 10.0645 -4.838306 2.5649807 -7.381002 -0.37782332 -2.3668258 16.624458 -2.2196934 51.207844 17.452295 -7.6049185 24.546888 3.0295372 37.938164 0.8905927 -9.714866 23.931143 -9.083423 -4.792754 10.771982 -17.68563 2.4054492 13.493437 -15.1436825 -0.04247427 10.864641 10.223857 -1.8419023 -18.909492 1.827442 11.089378 -25.589787 11.10452 0.39349282 -15.985405 -41.77005 27.358528 -2.1787817 6.273241 -23.706656 -17.494646 -12.965749 7.29328 13.532213 -5.7687593 21.865957 6.0233326 19.168571 -8.621853 -3.6259074 -0.6449637 -0.84963 8.63311 -4.6812263 -11.696154 21.153708 7.2059617 0.98300785 -9.298914 23.577152 -2.4917376 -33.19279 -1.2058116 22.674475 10.344901 -2.9362264 2.8270137 3.9617436 12.278436 -18.209911 15.216032 9.397903 -4.913102 35.39859 -23.30733 -10.086617 12.912139 25.201036 19.09502 22.66263 8.175847 -27.425062 -9.204602 15.934574 -47.96983 39.820805 19.31572 -30.63005 19.917227 -0.25901592 10.25918 -30.386545 40.233063 51.715797 11.083143 12.537658 -8.452855 37.439827 33.549843 -19.782516 -0.46242285 8.619815 10.297407 53.179863 -18.1064 -18.95483 39.35056 -30.997292 5.149082 21.505224 10.170597 -23.28551 10.001156 -0.3026269 13.869221 44.38139 23.945723 47.74357 -11.184187 -44.700027 2.8976514 -21.03724 -1.3120482 14.369766 -6.28882 67.711 19.146849 -26.665668 -0.3604226 19.905989 27.601204 19.619055 -5.298834 -7.759792 1.4897964 31.29503 30.618378 -7.6675754 -4.67229 -26.252165 5.546988 -24.191029 0.50295055 2.661808 -9.279426 6.922755 -19.57924 8.142833 -2.6093376 16.24737 12.996192 6.3635974 16.213589 2.7600164 17.411713 4.149845 2.4546251 5.381896 5.6703973 1.8535861 -3.8532395 13.326347 32.864338 12.699127 -2.3864043 -5.9236097 1.6243765 -1.3466079 19.298693 5.1691375 -6.737312 -18.658216 -9.78474 -12.88311 20.741806 -5.128006 0.6823361 11.521509 -14.792939 -5.4554033 -2.234771 -1.6100099 22.899416 -9.943413 -23.372433 -23.798203 7.4712396 11.297109 11.668364 0.26656502 6.0774527 6.674896 3.5532515 -6.04549 3.488331 26.433395 -2.0747592 -33.74596 -15.350266 -8.065392 -3.4235127 -1.759162 -5.929022 20.680439 6.0430145 4.2234187 -17.629099 -6.20889 -5.797434 8.435223 8.245504 -15.531648 14.551237 15.81831 20.987852 0.25233796 -35.60491 -15.7118635 9.634755 -17.813892 -14.89345 5.793278 -3.1611187 4.9921594 -9.785228 17.204063 13.355864 24.26511 -4.948794 2.4267044 1.0154986 3.2613308 2.218851 36.713615 33.85825 -4.0868454 -16.422207 17.943316 16.062288 0.84474844 -7.3936725 5.709012 1.1838869 23.636335 -21.672014 -14.389703 -10.26466 29.55057 8.385262 11.779754 -14.917496 42.3164 -4.130929 10.586206 -36.120464 -6.3636894 -9.495323 19.83908 9.409482	Alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc is a branched amino hexasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->3)-[Man-alpha(1->6)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage. It has a role as an allergen. It is an amino hexasaccharide and a high-mannose oligosaccharide.
44567058	-3.438705 6.9348745 -3.2756696 -2.352035 -2.3579557 -14.170031 -12.136885 -4.4261603 -0.12791692 2.338974 19.571913 -17.330212 0.75949144 31.05866 15.209805 3.2510312 14.820627 1.118138 -23.677017 15.6799345 -4.0935225 -9.135408 1.4667242 -9.474713 -3.9850698 0.78531975 -2.6114135 24.483694 -2.1450307 -1.617987 6.951399 -2.996715 9.79051 12.462055 5.7412767 5.8507147 1.0464685 4.135875 1.5664818 -7.9082904 -2.79526 7.8007097 -2.1696274 -16.19916 11.192728 -16.178135 15.546786 -15.595215 8.245853 12.2411 11.107676 -6.6780086 8.47717 7.957164 0.06993411 8.783095 -13.057011 -4.063462 -8.922233 -5.4877157 -6.791317 -6.8182073 -10.217255 12.086356 1.9581459 -11.407557 4.8097167 4.0452023 1.4928818 9.018482 5.04471 -2.2507727 -0.24593492 1.8074595 -0.6894872 -8.463224 -17.72837 26.286804 18.559628 15.763784 -1.1134282 -10.049395 -2.5905433 0.99111 5.4928427 -5.711088 -7.4887776 -13.248541 27.037214 -7.391443 -4.3941693 -10.719614 0.2334339 -0.61312443 6.1479497 8.006717 4.5443816 1.9727902 -2.02523 -2.08212 3.081068 -22.461266 -16.83913 -5.5994534 8.824968 8.406308 -2.4627876 -16.033203 4.5761623 1.5812702 -8.437298 -2.7147148 -6.8469286 -1.0770061 16.989426 -8.17213 0.5584332 -4.3537507 5.31979 10.795102 11.327832 1.6974099 -6.849469 -1.1906778 18.898975 -20.077003 16.130272 7.897375 -14.345593 9.02687 4.320281 2.9749627 -21.427988 3.8795261 23.120718 11.60015 -0.45902365 -2.0670397 7.633569 17.374538 -11.420132 -4.2802477 -6.6800594 8.28044 14.619232 -15.075721 -5.410503 1.118909 -12.39445 5.7978215 12.205835 -3.7324455 -29.8822 8.5602865 -4.8383865 7.1691656 14.748487 1.9098661 2.6558914 -16.763435 -13.030159 1.6074188 -4.843323 -5.992278 15.552643 -7.9025993 19.678083 14.072247 -6.531791 -9.64567 0.65354156 4.7500706 10.860165 -4.3430133 2.8050685 -2.860107 4.1870346 8.58271 -6.8524523 6.931202 6.604207 -0.8625917 -15.832628 -9.366693 9.8897505 -8.181393 -10.267827 5.4947596 1.777096 5.7067204 2.0920835 -3.1606874 6.3490834 -0.91267896 -10.925583 -0.8641446 7.6707177 -11.123865 0.2980309 -0.6758831 9.958253 -9.89579 8.439617 8.635407 2.6976502 0.60460037 -6.038325 -2.8242679 7.259085 6.3740864 -6.176256 9.03524 -1.3984877 -7.051078 7.8187695 2.4587827 1.799682 8.762928 -0.018682659 -3.1597884 12.006191 -17.34755 -9.317448 0.8739919 -10.442586 -7.347537 13.406522 -5.5755205 2.4893074 -7.5628633 9.544553 15.281656 5.032098 -5.198626 -3.6091049 2.1430407 -5.717939 1.8362348 -0.19308814 -7.1076274 -1.5635996 -13.076353 -9.821224 -1.4057553 2.3658392 -2.2092175 6.7119975 -0.22723961 -2.782874 0.27238536 -1.0568528 12.588105 12.628883 1.4356933 -6.255922 -0.88787323 3.290889 -13.198765 2.5001862 -8.327322 -6.269325 -10.528329 -9.433425 6.7633443 -15.076722 -0.3440237 -3.48764 2.4707513 1.4884069 10.536893 5.9435782 -9.559798 2.4174368 19.255566 18.773436 -6.6177115 10.320572 9.211685 5.2605257 -3.3341963 -25.358376 -12.308594 -17.524082 15.063646 14.484184 -13.639942 5.2713604 -1.7530727 15.318308 0.06828749 0.23639919 1.3442776 18.48096 -5.8027477 4.2508874 -11.814998 1.1050241 -6.761813 3.4437551 14.413505	(2S),(2''S)-8,8''-5',5''-tetrahydroxy-7,7''-3,3''-4,4''-hexamethoxy-5,5''-biflavan is a biflavonoid obtained by coupling of two units of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavan, a methoxyflavan, a polyphenol and a ring assembly.
119269	-1.9972568 2.0715075 -3.8449938 -4.3817596 -1.6963603 -7.7445626 -4.822884 2.5100424 -0.49969822 2.9856827 8.093976 -8.557012 2.8130887 12.452959 7.9230123 0.4015347 7.116106 0.27101493 -13.761259 2.3947084 -1.4727845 -7.7580376 -1.507251 -8.019503 1.0683565 -2.1242254 0.6948923 12.397889 -2.0146098 -1.7389147 0.5551646 -2.3036618 4.918869 4.5126915 2.7353716 3.5182161 1.1491226 2.784393 0.3948291 -4.0811896 -1.5595905 0.55157304 0.9835828 -8.137016 1.188669 -3.0892987 7.95788 -4.0583572 1.7756529 9.262759 6.6093526 -2.0665882 5.018702 5.9694114 -0.026801586 3.5699236 -9.059684 -3.512631 -3.4866776 -2.4500744 -1.9350221 -3.3886487 -2.4822547 5.0069084 -2.0972226 -2.2268898 3.410926 2.5097153 -0.43220678 4.8235083 4.552728 -0.34310406 -2.744944 0.97069883 -1.6276923 -5.7066884 -8.966257 10.63034 9.873177 4.738126 0.13339815 -3.9530473 -0.7719991 0.74483 0.9525678 -2.5340912 0.55952847 -4.865773 10.322534 -3.7281153 -1.3549446 -4.9521356 0.92811155 -0.4754094 -0.44903535 2.4506037 2.3361084 1.5417622 -4.891675 -1.6914334 2.8343983 -9.478777 -11.246969 -3.1432943 6.5246615 2.8080127 -1.7410991 -3.5045998 2.738408 -1.4839604 -4.187259 -2.117218 -3.6791594 -2.2095807 7.574339 -6.8069944 0.73928213 -1.3949046 4.0681477 9.538982 4.8397923 1.280674 -2.5464654 -1.8656266 8.12175 -9.9306135 5.897675 6.830135 -4.794318 4.027904 2.3101726 1.106993 -11.12462 -0.0043990314 12.857671 6.672705 -0.63083535 -1.402267 8.626382 9.664733 -5.3345914 -2.3429878 -2.3241704 6.0252085 9.061328 -10.824228 -1.8833989 0.14243634 -10.503564 1.6743327 5.541948 -2.7365637 -17.67429 4.321734 -1.9426584 1.988298 8.435112 3.0383894 1.0660924 -8.6326475 -6.280623 1.4806019 -1.2351208 -5.5117035 6.229479 -3.0600731 11.228252 6.5346694 -3.953494 -6.4671035 -0.8532258 4.31842 6.7700567 -1.3358805 -1.22796 -2.4078667 5.273798 3.8135338 -4.7325425 4.280599 3.5992427 -2.2332516 -11.545054 -4.3852534 5.0071316 -2.884767 -5.6314974 2.1281016 -0.33238292 2.4158342 4.5512733 1.8480151 1.9713073 0.8985735 -6.349554 0.84814256 6.3587284 -3.7956753 -0.6125689 -0.11221761 2.8463845 -8.41058 3.5303438 4.936917 -1.3319064 -1.570842 -0.11640027 -4.096731 4.991715 1.9075713 -1.9550273 6.780175 0.33590975 -4.063625 4.2599277 1.5582346 1.0511442 2.384427 -0.31147406 -3.269835 3.2071223 -6.509867 -6.2327585 0.59766626 -7.7938633 -2.0070267 4.842782 -2.35072 1.2650086 -5.2891717 5.5059004 7.4660378 2.88367 -2.7223704 -2.6092691 1.2063911 -3.0915651 0.042966347 -1.3157593 -5.508794 -0.07635174 -4.947918 -5.422243 -0.45130515 0.9942551 -1.4010869 2.9493585 0.40436238 -2.4416087 1.8919811 2.6422048 7.9549565 1.3691812 2.9540598 -3.431755 -1.8832396 3.629823 -8.1546 0.012867466 -4.8216114 -1.1429925 -8.404328 -6.4500475 3.1158295 -9.317138 1.7323376 0.84103584 3.233548 2.2538786 5.1980915 2.5110261 -4.18853 0.76058084 12.322422 8.176605 -2.707251 3.99759 7.064253 2.0376778 -1.0770003 -13.099779 -4.1322947 -6.437465 5.690878 6.842105 -7.32344 1.9993433 -0.52182806 10.164478 3.0692072 1.9555281 1.5120158 8.382993 -0.0937356 1.3871977 -6.473854 4.1775436 -3.2573383 2.9757607 4.1730795	Kievitone is a hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 5, 7, 2' and 4' and a prenyl group at position 8. It has a role as a phytoalexin, an antineoplastic agent and a metabolite. It is a conjugate acid of a kievitone-7-olate.
10198044	-1.0476372 5.3679037 1.2471958 -2.8274214 -3.8791468 -7.5885253 -2.372748 1.2988302 -1.4187064 1.2931272 2.8065364 -5.0893745 -1.1165268 0.089645915 -0.8518795 -0.12955108 -0.28268147 -1.1324339 -8.37687 3.5171437 -4.2294602 -5.2181 -1.3243915 -4.871728 -2.4608846 1.7284744 2.2894332 3.019733 -1.9807404 -5.2036476 -0.017886996 -3.334071 -0.79209083 3.6715252 3.4209232 4.0827746 -1.469336 3.5151293 -1.4526459 4.2972536 -3.2699988 0.32518727 -1.1797347 -1.233273 -3.0544407 1.4741443 -0.06594506 2.5947647 -2.525994 4.383267 4.261298 1.4129047 1.0928625 1.8782823 3.097093 0.8462902 1.8268906 2.281013 -0.70232576 -1.7320344 -0.15987168 -4.2637415 3.4784784 4.012327 -2.7986512 1.014062 3.6903942 0.89445996 -1.0605628 1.3005085 1.9729656 4.9550605 -3.430323 0.18004683 -2.894629 -1.3096328 -3.5960038 0.7455321 1.067926 3.26402 -3.410198 -3.6486545 -0.13488695 2.1745281 2.5813832 -4.2482476 1.7064012 3.1512077 4.5555425 0.78802824 -0.31189644 -2.8445823 -0.38576427 2.6888525 1.1508764 3.4990768 0.80339736 -0.035489857 -3.221923 -0.23440471 3.3686018 -0.24096079 -3.9150949 -4.264102 0.6420586 -3.0159757 -4.118467 3.9888394 -0.52437174 0.9672458 -0.61204004 -3.4300823 -3.0845165 -0.81721056 2.5922515 -1.5607774 -1.5708058 3.3806798 1.975916 3.0333107 0.9709781 1.5792148 -4.552633 -0.9231411 0.320758 -1.6004589 4.4091525 6.2507825 -2.4944634 0.95924294 2.814235 2.435248 -4.656396 2.7805252 5.5216107 -0.9717262 -1.3547179 -0.6232085 8.344069 0.26776493 -2.6098275 -0.6959252 -0.35827094 3.6874237 6.5076733 -6.880286 -1.3019974 2.5224335 -0.6420803 1.2780612 0.7605369 -0.0347151 -5.8243103 1.1679432 2.3714983 1.5694851 5.2816772 3.1613247 4.466006 -1.4746175 -4.8152223 0.4796693 -0.7417652 -2.6831853 0.8393111 -1.0879247 7.663907 0.5018609 -1.9707948 1.8746642 -0.45219105 4.398335 2.580287 -1.4097985 -2.2639735 0.7998053 7.3094144 6.6252356 -3.0000594 -5.727235 -0.45087093 -2.1189532 -5.918437 2.2169223 1.9238043 0.04044556 -1.1024723 0.15089837 2.8472762 1.8049457 3.2199063 4.185176 1.8642638 -1.444918 0.48562905 2.118053 3.458 1.6583673 -0.16281475 -1.5023144 -1.480189 1.3450855 2.334524 2.572505 2.1891737 -1.0322578 0.0944875 0.47654706 2.8234422 1.6581807 4.101401 -0.4701147 -0.04994434 0.91999876 1.1200163 2.1102324 -3.3722036 -0.22321075 4.407778 -1.6183224 -0.97192585 1.6256787 -0.71109647 3.478115 -5.3602176 -0.115927845 -1.9952631 3.5602913 -3.142517 3.3681672 1.241028 2.5738113 -2.3418708 0.14544018 2.4463449 -2.5309682 1.4193041 -0.23865077 -4.1295257 -2.2922385 -0.18780313 -0.09418468 0.7818835 -0.97296447 4.6793923 -0.8833581 -2.6119902 -0.5771352 -2.1228666 1.3567777 4.4468074 1.8088963 -0.87871134 3.3533256 -0.16446924 -1.4784051 2.0467312 -1.9391716 -0.10656334 1.848453 1.1623077 -3.8676825 -0.056354374 -1.3238838 -0.34487164 1.2501304 2.8335614 0.22451179 3.5571296 -3.8201573 1.3080971 -0.05567217 -2.4088795 0.87425303 5.362833 4.079827 -1.7583189 -2.9204373 -0.4876612 0.39223593 -1.646426 1.1247727 1.3633165 0.44471878 4.839706 -1.3650906 -1.2801701 1.4900503 3.7177622 1.5864551 3.9347308 -1.7491087 4.9072466 -5.3773 -1.3352442 -5.2070374 -1.8570313 0.21155278 4.242004 2.518962	2-dehydro-L-gluconic acid is a ketogluconic acid that is L-gluconic acid in which the hydroxy group at position 2 has been oxidized to a keto group. It has a role as a human metabolite. It is an enantiomer of an iduronic acid.
70697906	8.288954 6.6644864 1.0050462 -5.918264 -6.4745526 -11.413298 -9.031099 0.13020176 6.3624616 7.6482735 8.641891 -4.1885796 -2.0982277 8.269263 1.2215558 -0.11891171 12.27875 -2.2912524 -17.31402 6.4097996 -3.2660089 -15.208596 -11.746111 -2.4885564 -11.704796 -2.7454846 0.6151028 17.70619 -0.1227037 -8.219778 5.6936126 -2.6793723 -3.2197678 8.101407 17.07038 -4.0489407 -2.1490958 10.457713 -1.3568704 -4.069108 -8.586821 8.113245 9.945658 -4.9373364 -3.4625335 -7.686434 0.16852567 1.6456524 -0.5752691 11.350464 11.083316 -8.7232485 7.377754 0.47063473 8.251049 4.8665385 -4.78346 7.018791 -4.84716 -0.5116068 6.4345098 -9.280987 -2.0265908 21.352524 -5.9338555 -0.19135085 7.4901843 3.4319282 7.080034 -4.2905393 -7.0933924 4.396114 -12.589046 2.7221055 1.7257607 -2.309021 -13.354127 15.656847 2.3654811 8.108649 -11.29018 -0.83304834 -0.5645699 11.280023 1.8227003 -10.282658 6.3201303 -4.166501 18.446398 -6.1710305 2.1617317 0.5072874 -4.3576727 3.0003183 -7.2010427 2.6862924 4.7371726 2.5922453 -1.1735952 -6.512106 5.283163 -8.673178 -10.435358 -1.9309915 7.989299 6.497566 -5.2901387 -12.8862295 -5.982926 12.456807 -6.8125916 1.1733408 2.1719437 -0.86402494 14.169696 -7.900815 -2.241442 4.9991536 11.297801 8.476322 3.4967265 3.0457988 -5.000906 -2.1803503 9.398616 -21.135363 18.627203 8.672662 -3.973229 10.371067 4.3375998 4.250499 -15.952907 14.204119 17.300362 4.299315 4.8026443 3.7695386 13.674892 12.436762 -3.2654607 -0.59456146 -2.301721 2.8729792 7.85356 -11.752357 -7.3464684 11.003225 -9.819963 -1.5891464 -2.3922186 3.480506 -10.019051 2.9732723 4.450665 -0.39841634 10.702116 9.315413 15.117203 -7.0861764 -17.372795 0.44855842 -6.1690745 -8.015879 -8.295758 -3.040087 21.691689 12.022164 -16.927162 -1.4039495 5.4378376 13.221887 1.08203 5.990882 -8.004701 -3.726502 6.3707566 14.034649 -5.4595466 -2.5393693 -4.069807 3.9755158 -12.858028 2.04404 2.896951 -0.021033064 -4.841375 -0.3029533 2.8793364 3.2051833 8.756782 8.431086 2.3184881 -1.7557821 7.169173 -0.490328 9.380295 1.4646525 2.4686875 7.7516932 0.15974984 2.0493174 3.7720644 14.222001 4.5780563 2.1188238 7.9077435 2.0959265 3.5600824 9.465315 1.8570583 -7.032766 -6.245271 -9.674558 -1.0485821 8.581636 1.2006191 -4.829526 2.2186775 2.790899 2.0793715 -4.1937847 -6.396285 4.001831 -5.523438 -6.709693 -8.712721 4.358986 2.123428 7.2090263 4.698816 1.7687728 2.1860163 -0.8810205 2.1338718 6.4732537 7.39474 1.1345581 -9.295531 -8.6014385 -4.3730702 1.6078385 -5.6906505 2.464089 -0.9189865 -4.157142 -0.4965614 1.0661778 -7.7387447 -9.474976 4.633485 1.2548584 -3.7871811 0.61191016 1.8682916 8.257581 1.771223 -8.604811 -0.7460633 3.541924 -6.5565815 -0.8094769 -2.4328046 -1.9476544 -1.9361155 -3.593766 -2.2121687 -0.34642345 7.965538 -1.310628 -0.12550832 -6.2686825 1.274305 5.832406 13.261423 1.2041378 -1.376088 -3.849662 -3.167469 -0.7761139 -10.044959 -4.3671246 -0.8416281 5.838956 2.27244 -8.263944 -8.108044 -7.413121 9.666217 3.837525 8.178286 -3.0706072 19.88811 -0.15921101 -3.0371385 -21.10103 0.2886996 -4.442239 1.802304 9.750204	14,15-dihydroajugapitin is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
96565	1.116034 5.070455 -1.6243656 -0.5145738 -0.88384086 -5.189745 -1.7892296 3.783686 5.605798 0.86712974 2.087731 -4.69298 -0.9534347 9.907858 0.44733906 -1.0625707 3.911296 -0.65598357 -11.938403 5.2709036 -3.2685394 -5.1842966 -4.840415 -3.0377567 -3.9799025 -1.1014867 0.16957462 5.296385 -0.865451 -3.9012926 0.6340053 -0.035913378 3.2605734 5.5191727 6.809939 2.0407486 0.39916974 2.847644 -1.2717521 -1.9164836 -2.2345417 1.4593198 1.040621 -1.4835781 -2.694214 0.53886116 1.9516517 1.0109028 1.4645929 3.098301 3.8330448 -3.117258 2.7382727 2.4991033 2.5844283 -1.9453777 -1.4220797 -1.7033583 -3.5323586 -0.9559096 0.28649837 -0.48113787 0.71099937 4.158654 -3.201369 -0.65868604 -0.039179593 4.067715 0.021894757 -1.6455619 0.8831581 1.4973143 -3.87795 -0.16556627 -0.7816558 -1.7869986 -5.2614303 5.579426 3.7030723 3.4562879 -2.3093085 -4.945629 2.23917 3.113072 -1.4199399 -1.0019103 4.6512504 1.1907448 4.9443617 -4.9746037 -2.1623483 -0.29137045 1.1173332 0.58117944 -2.2981775 1.2935252 2.5328934 0.1940665 -0.7988965 -0.9057704 0.60824203 -1.798027 -6.9519734 -1.022116 5.236318 0.87453145 1.3388493 -0.37774774 -1.0564634 3.8361225 -3.233915 -0.22487748 1.0319699 -2.791937 6.3772273 -4.0560246 -0.09226295 0.901497 5.013424 4.5013146 4.354919 -0.42677772 -8.146613 -2.2351384 4.407443 -6.810105 8.5665655 2.3642573 -1.4540329 4.842619 2.8950605 1.6428688 -8.519643 5.8695083 11.04071 1.5273654 5.0912795 0.33383772 6.0852485 8.7522335 -0.7023975 -1.5858591 0.748624 3.6316772 8.814955 -1.5715654 -3.9351838 8.06442 -6.2312098 0.3800118 4.45421 1.8654704 -10.391026 -0.62814695 -0.9538763 -0.13029622 7.921015 3.972654 4.8670588 -4.2302895 -5.476701 -0.29201818 -8.925097 -1.246849 1.0823344 -4.970489 11.172611 3.8859358 -4.073908 -1.5151954 1.6971605 0.7264277 5.0034404 -2.6200807 0.04768829 -0.9075586 5.438365 3.9496245 1.6808944 3.680754 -1.324942 0.23817421 -2.138327 0.17108406 2.9554653 -3.605809 -0.15394111 -0.8287276 0.861544 -1.7538023 5.880276 2.4141388 -0.1627895 -0.67913 -1.6032015 3.3741825 -0.63685393 -2.4034057 -0.7259538 1.1757329 2.0049527 -2.691829 2.527348 4.2738504 2.550566 3.0660384 0.7396662 -3.3488305 2.8336773 3.429517 3.3247004 2.3580246 -0.81400263 3.4883862 0.7111675 3.3459036 1.3624942 2.3790627 -1.395921 -2.555515 -1.2548387 -6.377781 -3.20391 1.3830801 -4.371129 -4.900751 -0.90550715 -4.0859933 1.6785387 -3.058633 0.24744453 2.162062 1.5036325 0.75494885 -1.906011 0.2850365 3.835614 0.64222443 -0.93199474 -1.5904758 -0.29578713 -5.4024353 -4.0306616 -0.12960804 2.1837342 -0.18365999 3.2496085 -0.12130006 -1.6600963 -0.9990344 3.6310353 2.5233593 0.55105793 0.97743106 0.09335439 2.84133 1.4898664 -6.7108994 -2.0879345 -1.2489547 -2.1770158 -2.741449 -2.9765017 2.3263667 -2.551821 -1.1762347 1.1509668 0.44006962 1.7774075 0.58915776 1.8653569 1.1166906 1.1033763 0.3962373 6.706563 1.8141544 1.9565175 -2.1805367 0.45654845 -0.04174827 -1.3925816 -2.805557 -1.5710473 1.4880757 3.1292613 -4.89037 -2.7658532 -1.3215486 4.005561 0.36391154 -0.17322226 -2.4727495 9.126054 -2.4730556 0.5659438 -6.2613945 -0.4004363 0.7995492 1.0735393 2.0339139	6-azathymidine is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of thymidine. It has a role as an antiviral agent and a Mycoplasma genitalium metabolite. It is a N-glycosyl-1,2,4-triazine and a nucleoside analogue. It derives from a 6-azathymine.
138911116	5.2296495 9.632499 -1.2384812 -2.0134249 -4.1156917 -6.594126 -9.028927 -3.2053428 -0.25182354 1.6332613 6.764182 -3.4469798 1.5611954 8.682307 2.2294147 1.0154632 7.722254 2.3879042 -7.008928 5.657382 -1.5035017 -2.2415845 -4.977431 -3.4884024 -4.663311 -2.928602 -1.9790249 8.667823 -3.0819428 -3.7967498 1.2356035 -3.3816283 0.030783653 6.258347 5.527609 0.8715521 0.050147228 5.6832914 -1.3845013 -1.5558933 -3.9404023 2.8082976 6.116462 -5.5936923 0.5775967 -6.1244793 2.7501807 -1.9883235 -2.0013182 1.8923471 8.8462715 -4.957193 3.5282748 2.9719605 -0.2838779 2.42545 -1.4039681 1.2857076 -4.151411 0.4368003 2.7161686 -3.9058988 -4.760803 11.75907 -1.1999238 -1.2675518 0.07957012 2.7059474 0.33274505 -0.39821094 -3.157696 3.726505 -4.1776958 -1.036624 2.9046078 -2.4377286 -5.443354 11.178366 6.817653 11.1654415 0.49137098 -3.0240312 -0.028037637 7.755252 -0.75036895 -7.029269 1.8050346 -4.0394254 11.114467 -2.3469818 0.5499837 -1.7920295 -2.9484854 2.820606 -2.5972803 6.2156096 -1.3886629 1.3367205 -5.1354585 -1.6970036 0.11384911 -7.7973194 -7.9233356 -2.3278182 5.119255 3.8024616 0.18626724 -10.237746 -2.8163302 5.011759 -1.0591633 -3.0642483 -1.4726477 0.27785277 10.444981 -2.8640332 -0.82105696 -0.65693057 4.1071715 4.4189367 1.5726256 0.4960183 -7.4067802 -1.3048341 11.119966 -12.2041 9.833039 2.1898456 2.3355439 5.791588 2.2927237 -0.93818855 -10.708629 4.0627923 9.600173 3.7410536 0.4469216 0.22213486 4.307228 7.910004 -4.125239 -0.88233244 -0.08524278 0.52554244 5.1457434 -4.3952875 -4.963818 5.375948 -3.664723 2.6771917 1.3991017 0.34411153 -11.598644 2.0922372 2.1964386 -0.63268226 3.4621973 3.082763 4.238856 -4.965694 -3.6474743 0.32499722 -6.587736 -2.29425 -1.0525438 -1.3877633 12.440833 5.177908 -6.7509007 -3.3607762 -1.2606324 4.2990227 3.8261786 -1.0065819 -0.35502583 -1.6536908 2.8039658 6.1955504 -4.498176 2.4087813 -0.64335686 1.2344475 -7.6764774 -2.4539616 4.7922835 -3.2783172 -8.44851 5.332853 0.49693957 2.4894867 8.864797 2.8432724 0.75792354 -4.3783536 -2.1988573 -0.8950581 9.071631 -1.9847124 2.2192986 2.0483246 2.7371755 -3.6325903 3.683701 6.910031 4.9929647 3.341481 4.2922225 -1.2651589 3.9660757 6.5931377 -0.18146202 1.9959251 -0.8499064 -4.0851803 4.101803 0.80718356 -1.0334735 -1.3180801 1.7526819 0.57349443 7.028996 -9.606084 -2.3446324 -2.5802786 -7.2159557 -5.808655 2.3553007 -2.6974328 3.5019734 0.9733103 4.2252336 6.4336724 4.449026 -1.9792011 2.417476 1.9505196 0.6421811 2.1574101 -3.2152383 -3.7734783 0.39113924 -4.543161 -5.0395656 1.4996817 -4.5450816 -4.7098083 2.0064957 3.2350442 -4.736539 -0.6048268 5.3859906 4.917471 1.8822455 -2.1996057 0.14551437 4.001944 2.455626 -5.839043 1.5981677 -3.2029843 -4.178254 -0.4593151 -6.2742963 -0.12165794 -6.6533957 -3.5434875 -0.87036026 -0.8958435 5.769863 1.8796037 2.981945 -4.155823 -1.1184455 10.93475 9.831376 -3.5614574 2.0312533 4.578164 -4.20824 -3.630912 -11.657951 -7.15359 -8.089268 6.1187277 4.7560587 -4.467718 -2.299673 -1.0830657 6.3289638 -1.8084424 3.7317994 1.4844896 14.134191 -2.2352166 1.2499715 -8.260687 1.3937826 -5.013394 1.0888555 6.844285	Hoerhammericine(1+) is an ammonium ion derivative resulting from the protonation of the tertiary amino group of hoerhammericine. The major species at pH 7.3. Note that the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19 hydroxy group on CHEBI:144372 (the same enzyme produces the two). It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a hoerhammericine.
169671	-0.4062686 1.9859663 -0.64654607 -2.9899597 0.91133046 -3.2055173 0.04192239 2.4349315 -2.0909219 1.0723302 1.9147673 -4.5060034 0.3433519 -1.1578379 -0.640251 -1.7204096 -1.0704162 -0.43026248 -4.6059275 2.4678016 -3.485999 -3.1553302 -1.7137874 -4.2935543 -1.0593038 2.5171084 1.2576724 1.2315656 -1.9488639 -3.261751 -0.23271294 -0.99568355 0.96239597 3.1565793 2.0647433 2.7248838 -1.4074451 3.3525932 0.3928058 3.9440167 -1.871111 -1.1613019 -1.0708976 -0.066197656 -3.8435984 1.0058448 -0.35439277 0.96626765 -1.6367131 2.8088686 1.9533669 1.2058649 0.12824903 1.6746856 2.0432894 -0.7223152 1.2543353 0.86367464 -0.040980503 -1.6194317 -0.46493742 -2.7139206 3.2991648 3.239765 -1.696814 1.6396217 1.3405851 1.1710187 -0.97633976 0.62376726 1.0887648 1.4900314 -2.8110166 0.7206082 -1.7250488 -0.4058035 -1.3146244 0.8794864 0.30792293 2.3726919 -3.589137 -1.9241977 -1.0131139 2.5850136 1.5902302 -1.9295225 -0.29729778 1.9555284 2.9015946 -0.2065098 -0.4748851 0.60757375 -0.024596382 1.8999313 0.1494362 0.36827633 0.24696414 -1.0639322 -1.0235579 1.4815226 1.7430159 1.6396786 -1.8491608 -1.1967808 -1.0065929 -0.5392256 -0.75711024 0.99447876 -0.06570209 1.9144945 -2.2236357 -0.80003357 -2.6147954 -0.0588868 0.5954459 -1.4319338 0.9168005 1.802866 1.3235111 3.628053 1.6330225 0.5483364 -3.295435 -0.612061 0.4750697 -2.1433825 3.31426 3.4157453 -1.2264901 0.36604375 3.8963466 -0.08927402 -1.8628204 1.9610134 2.748807 -0.7672396 -0.8545553 -0.23033682 5.8253727 -0.42371067 -0.87937135 -0.072017655 1.1873515 2.6803024 4.6936016 -4.7551837 -2.10977 3.318555 -2.5599577 0.9588416 1.5850661 -0.5407051 -2.2266574 1.5493809 -0.74695593 0.92362064 3.9478977 2.402942 2.8667746 -0.76216024 -3.0940266 -0.0020258948 -1.6730297 -2.2983477 1.9324147 -2.5363317 4.639373 2.3419876 -1.436929 0.23877943 -0.5857248 2.0431273 0.9722113 -0.18820895 -0.116517015 -0.7608504 6.1343074 2.9157858 -4.5754023 -5.0718865 2.3850684 -1.6649039 -3.0171943 0.4819693 3.40219 2.4366236 -0.9154929 -1.0030413 2.1210551 1.92744 3.1298828 3.5721 0.56333786 -1.8141083 -1.586375 1.3741717 0.67440647 1.1240152 1.2476002 -1.3997484 -2.9316957 -1.3339162 1.1816635 1.5853094 -0.11185822 -1.5429064 1.5457114 0.50729907 1.8784425 1.4949994 0.06559712 1.1048602 0.20689386 -0.7942453 1.5930349 0.71739763 -2.931782 0.08839852 2.597616 -0.5287082 -1.0435289 1.8674773 -2.238378 2.0955741 -5.066358 0.21705967 -2.3971062 0.9633174 -2.1598115 2.420704 -0.8084617 2.1255133 -2.9420433 -1.7190864 0.7840067 0.5629083 2.1629586 -0.03708343 -0.34974915 -0.54882383 0.5865189 0.021207526 0.457063 -0.09624311 1.02903 -1.0713296 -0.17838329 -1.6652774 -1.698338 1.529614 3.1989248 1.2964544 -0.40168414 1.860084 -1.6497813 -0.16419624 2.9614208 -3.4397876 0.2836216 0.040592074 0.20887104 -2.8512747 -0.41923743 -0.6288927 1.5227768 0.40090248 3.307054 0.8745845 3.1636796 -1.4131088 -1.4959555 0.16616961 1.8481598 1.7246289 2.8234558 0.37880287 -0.67656624 -0.7729791 0.30636647 -1.330497 -2.5724764 -1.0676136 -0.02508676 0.30121562 3.843226 -0.7631609 0.7682671 0.54566574 2.120893 -0.22701463 4.58918 -1.278536 1.9502258 -1.087104 -0.5810616 -3.4112906 0.81665045 0.53992003 2.7580528 1.4861537	N(5)-hydroxy-L-ornithine is a member of the class of hydroxylamines that is L-ornithine in which one of the N(5)-amino hydrogens is replaced by a hydroxy group. It is a L-ornithine derivative, a member of hydroxylamines and a non-proteinogenic alpha-amino acid. It is a tautomer of a N(5)-hydroxy-L-ornithine zwitterion.
5426	-1.9309074 5.512855 -5.6678553 0.24729854 -2.8089752 -3.735021 -4.7142844 1.0260129 -0.012420297 0.13059455 2.492647 -5.274723 -0.027450047 7.2267265 -0.8671403 -0.816312 3.6418765 3.6731281 -6.02281 2.5804307 -3.2525604 -0.9647972 -1.8924047 -3.1585813 -1.0730269 -1.8608285 -1.3101543 5.764045 -1.9225817 -3.8418946 -1.6213014 -1.1656133 2.641675 3.736892 2.654442 3.4057324 0.18082032 -1.2472868 -1.247552 0.17833453 -0.13799481 2.0383763 2.3379433 -2.7157805 -2.898941 -3.1184466 4.503836 -1.488033 -0.7710839 -0.8664464 5.994823 -0.38933355 1.3439282 3.1823711 -3.82164 -0.42042056 -1.6263868 -4.1288633 -3.018327 -0.2951498 -0.9398685 1.7263858 -2.3342812 0.98651505 -2.9982643 2.0206892 1.3060867 4.241117 -1.8931558 3.195236 -0.055137906 2.801307 0.011125684 -2.3100202 1.5607853 -4.5686216 -3.9978921 6.777158 7.1327868 8.180901 0.6858481 -4.721627 1.6137185 4.9372897 -1.2572379 -1.2603357 2.4068003 -2.2004528 8.728979 -5.99965 -1.0468379 -3.880085 -1.3997948 1.5322652 -3.4420562 3.3376994 -0.37603036 -0.8133358 -4.316746 -0.03701663 -3.775834 -4.3127584 -6.314518 -0.8441432 6.1453424 0.074295714 -0.20149407 -4.2302203 -2.4157498 4.773229 -2.2463424 -4.2396426 -2.5138288 -2.0763335 6.3494196 -2.0441225 1.8426905 -0.18286502 3.666466 4.721681 0.48647523 -2.039862 -6.6964045 -2.174785 7.2352037 -4.9779673 7.7993364 3.8285978 1.5746537 4.004165 5.257809 -0.96090937 -6.8645506 1.684208 9.140754 2.518213 3.0423062 -0.59119976 0.7409883 7.2856 -1.199482 -1.718713 -0.74254817 5.2076273 6.6158566 -0.599292 -3.747409 4.059487 -2.4363708 -1.5988747 5.6533694 -2.9376335 -11.208099 0.9099393 0.06922294 -3.4280126 4.818774 -0.4696155 0.13850525 -6.0347915 -1.0970036 1.5374322 -9.28786 -0.48912868 1.742158 -5.2830234 9.319629 2.4859996 -3.5215898 -4.979958 -2.1791945 -0.5281735 6.347488 -2.0020654 1.2486048 -3.667506 1.231449 2.8712473 -1.9372376 4.772355 3.5718966 0.04283804 -4.6643295 -3.171729 2.7135518 -2.693568 -3.7729187 5.371644 -0.2767045 -0.88692564 6.09948 0.7993603 3.35816 -2.747946 -4.860778 -0.18858814 3.8492036 -1.5122751 -1.4262278 0.6493044 1.363208 -8.292801 1.3332521 3.723758 2.661946 4.737967 2.2319245 -5.684408 3.8930411 1.3221328 2.3600116 5.232352 3.2255993 3.3968284 4.9486194 1.1680919 -0.1769967 0.24852827 -3.274385 -1.0307376 3.8516564 -8.859412 -3.6652365 -2.908094 -5.711821 -2.4069328 4.9990196 -4.782194 -0.45378965 -3.7762945 0.44236675 4.871646 4.2372117 -1.2273932 -1.5632122 -0.633878 -0.67994756 0.11096729 2.477019 -2.2577212 -2.3260894 -8.994296 -6.414217 0.9553615 -1.5785257 -3.886947 4.829207 1.8177636 -2.82471 0.025413021 6.1684136 5.1496444 1.337747 -1.3773993 -4.2469172 1.5191879 4.42818 -4.2184515 1.2684423 -4.513642 -2.036995 -3.5043564 -7.2588696 2.6545823 -6.918489 -2.5467243 -0.55354357 1.6295824 1.5791647 2.809585 2.6183429 -2.3045053 -0.8204013 8.228226 6.730375 -2.190265 2.4144688 1.1750866 -2.5398767 -5.002417 -9.048255 -5.635478 -4.390798 5.2039924 3.1578543 -3.699487 -1.2162471 0.8794569 5.2005672 0.96360284 -0.45177966 -0.27736574 7.49377 -2.2029223 2.5689278 -4.824929 3.4728794 -0.9709657 -0.4142778 4.8499207	2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione is a dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dioxopiperidin-3-yl group. It is a member of piperidones and a member of phthalimides.
97364	-0.2485238 1.766192 -1.4533792 -4.2128844 -0.6134158 -4.6383233 -0.50945896 2.1701381 -2.1368144 0.63063926 1.4929312 -5.272512 0.24521434 -1.189643 -1.5276608 -2.557162 -0.8621858 -1.7010986 -5.46922 2.6691391 -4.4787397 -3.6769626 -1.8138429 -4.403602 -1.8414236 0.9815167 2.3981495 2.7259483 -2.3801103 -4.2512417 0.5747739 -2.0345201 -0.4216525 3.8615632 2.4750175 3.0390449 -0.4288208 3.2208643 -0.7389496 4.780834 -1.7897773 -0.22367185 -1.3103138 -1.013021 -5.865434 -0.23104307 0.22955926 0.85041785 -0.6200734 3.3827403 3.127025 1.3451432 0.5664134 2.7272787 1.5191976 -0.49433506 2.865985 0.15339707 -0.75839186 -3.1165967 -0.6390122 -3.6508389 4.5832 4.2552304 -2.8334022 1.8194897 3.2886577 2.239622 -0.49535996 0.46315598 0.781762 3.7738848 -4.787852 -0.17208669 -2.048322 -0.77962786 -2.4381998 0.36746156 1.3233685 4.028211 -3.562414 -1.5506139 -1.8537323 3.558792 2.7792459 -2.8808181 -0.53738993 1.9808795 3.7391496 -0.876948 -1.874602 0.3156069 -0.40380728 2.129241 -0.28985044 2.0307775 0.30955005 -0.12616204 -1.953351 1.3990574 2.0083299 0.56599146 -1.83579 -1.5273418 -0.3466742 -1.4364663 -2.066788 0.3728013 -1.3271285 2.0752697 -2.4562516 -2.5070384 -4.000763 -0.071924016 0.4128171 -0.92806596 1.711304 2.9391894 0.3494316 3.6713881 1.370452 0.27250022 -2.656094 0.5064062 0.4492057 -3.822806 4.5822206 4.580447 -0.74561787 0.54557234 6.144803 -0.33333504 -3.1180654 2.5974054 3.0486848 -1.4396327 -1.1989777 0.7585308 7.3319154 0.27908632 -1.4271773 -1.523102 -0.31819496 2.9021537 4.376295 -6.5606766 -1.9467878 3.01698 -3.3845716 -0.108269356 0.9646665 -1.5113674 -3.8266335 2.7215571 -0.042695895 -0.4828347 3.161785 3.3417091 3.2357206 -1.9087362 -4.2682223 0.29636133 -1.6326854 -3.725379 0.94131726 -3.4532158 5.722952 2.0866065 -2.2087955 -0.33043864 -1.8971692 3.1797616 1.7044795 1.0388913 -0.8080242 -1.7951545 5.9387207 4.7533 -5.50707 -6.557829 3.3671064 -1.0387836 -2.7819753 1.3083771 3.8603714 2.324557 -2.0117733 0.676755 1.9522631 3.934015 3.6282914 3.7678094 1.1127975 -2.9140432 -0.8807222 0.28475863 2.4401116 2.2638683 1.4196645 -0.9880128 -2.6958404 -1.0080506 0.7330892 2.9524493 -0.9995954 -1.0139524 2.7935338 0.8772381 2.8524168 1.7778394 1.4660674 -0.099326104 -0.54564774 -1.0483508 1.1260511 1.3109537 -3.1557744 -0.4625102 2.0187132 0.2757833 -0.89491415 2.1595032 -2.4575555 2.3379905 -5.4148455 0.6872285 -1.823863 2.367927 -4.239945 2.9142969 0.27510014 2.4252887 -4.0604434 -2.6947966 2.470282 0.8320229 2.5045633 -0.41539115 -0.91208684 -0.8610668 0.5190842 1.7474148 0.47248098 -0.050140828 1.6102569 -1.8546851 -0.9171351 -0.682156 -2.7738512 0.33371362 4.3911114 1.5224624 -1.3120656 1.6220526 -2.0642674 -0.20372944 3.6274142 -1.5580195 0.7690587 0.35659456 1.0644975 -3.4870138 -1.0963501 0.08070382 1.0868771 1.4789659 2.615448 1.58852 2.9606326 -1.6703365 -1.1598723 -0.87556076 1.4048779 2.2786186 3.6573887 -1.1115109 -0.40700096 0.8065995 -1.2723622 -1.3912797 -4.281346 0.64637667 0.10098533 1.370298 4.177334 -0.6640555 -0.15838721 1.3185663 2.7609732 -1.134166 6.1561265 -0.9162384 3.5768316 -2.8720427 -1.9269611 -5.3389783 0.2665809 0.97423977 2.234913 2.5316496	Leu-Gly is a dipeptide formed from L-leucine and glycine residues. It has a role as a metabolite. It is a tautomer of a Leu-Gly zwitterion.
10546036	-3.8261232 1.8546133 -1.7788934 -3.4650233 1.0526801 -9.047554 -5.775546 2.6673799 0.059953228 1.0475396 9.802444 -10.379459 0.8329632 15.476896 10.729621 0.5954716 7.8447886 0.4953076 -14.639483 6.532524 -4.3823066 -7.376709 2.0322986 -6.857129 3.2120557 -0.7110794 -1.0386934 10.344185 -3.6705287 -1.8420254 -0.51674056 -1.1249336 5.9372435 5.0266376 0.79256237 4.7109494 0.08366915 2.5441453 2.1459231 -3.3348644 -1.3216206 1.5725248 -1.6820018 -9.393455 4.825248 -2.78952 10.949751 -5.5475454 4.3911147 10.694849 6.4437 -1.0722203 3.8946111 5.361437 -2.5875978 3.7295117 -9.906366 -4.500976 -3.9934516 -2.5593524 -4.40087 -3.8974962 -2.7996447 2.3010004 -0.409756 -3.1501503 1.4484276 2.6591725 -1.9892654 6.9434905 5.414831 -2.8596473 -0.36222208 1.1539171 -3.68458 -6.3362255 -8.726861 14.171073 10.815046 9.678657 1.7252228 -5.4439526 -0.3969738 -0.8011232 1.5571297 -1.1029862 -1.8049126 -4.0727925 13.120544 -4.2303004 -1.8282758 -8.588724 -0.6439786 -0.4712044 4.184436 2.34432 2.0556087 0.89879227 -5.9257207 0.8025563 0.59148455 -10.15895 -9.411579 -2.3773053 6.6016126 2.3349707 -1.0914007 -5.6050572 3.8156173 -3.2697628 -6.4519124 -1.6098845 -3.3769221 0.2897613 10.073514 -5.931026 0.84524035 -3.2612586 3.20885 9.308967 6.327765 1.0655284 -7.240946 -2.6095607 10.437323 -8.043396 5.5713873 6.477407 -7.6729746 2.2601752 2.3549657 1.8819749 -10.373897 -0.5245271 13.184203 8.116024 -4.0670447 -5.999329 4.955685 9.758019 -5.5962563 -3.0796416 -2.8180628 6.467487 12.351286 -8.746464 -1.8365959 -0.22575605 -8.147355 1.0849984 10.84961 -3.7677362 -18.09121 4.6224504 -5.402446 4.6329536 7.9796224 2.2099934 -1.360012 -9.924821 -3.3536882 0.8582744 -1.17784 -4.8957825 12.237543 -3.9067636 13.4199705 5.9437203 -2.6631148 -5.6880093 -0.054348186 3.436015 7.7037325 -3.1503499 2.427822 -1.1262873 4.837676 1.0167736 -4.7282577 4.6504464 5.85442 -3.5692928 -11.397928 -4.931847 4.7012796 -3.5228913 -7.747944 4.8195143 -0.63465065 2.9185727 5.9451227 -1.6173822 0.9933387 0.90059495 -9.612089 -0.9741995 4.86692 -4.0054703 -2.730563 -3.2023878 3.264397 -9.924809 3.3457768 3.1310112 -2.4671304 -1.1911705 -2.3538032 -2.4635732 6.229472 2.0543315 -3.6813626 8.284252 -0.61505127 -1.186363 4.7250676 0.80221134 -1.4679201 6.683945 -1.3373612 -4.9981446 3.09435 -10.113056 -5.779424 -2.6140995 -7.8785405 -2.508243 9.740056 -3.3506937 3.0364516 -7.2542715 6.2564054 11.295127 3.5028086 -2.7951028 -5.481055 -0.49007505 -2.8758695 1.7220708 -0.57256013 -4.0004034 1.5518566 -7.6742086 -6.524413 -0.3689614 3.5455706 -2.061878 3.837023 -1.0600746 -2.6391149 2.5057747 0.90965086 7.561096 5.335942 0.96301216 -4.272474 -1.6156576 2.2509854 -8.081936 2.204684 -8.005323 0.34396935 -6.800123 -6.9999585 6.1221485 -9.442131 0.32833764 -1.0326749 0.9258099 1.4391217 7.019982 5.576328 -4.310654 -0.76480407 14.329028 11.672514 -2.7811863 6.479124 6.977502 3.9806974 -1.3482083 -11.51881 -8.532677 -6.742863 8.110722 7.8859124 -7.5348763 4.3508105 0.09458201 9.398635 2.4156141 0.4347844 1.2000954 8.328826 -2.4405715 2.6735637 -4.7340903 3.1729152 -3.3012743 3.578501 4.5151196	6'-desmethylcandidusin B is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a 3,4-dihydroxyphenyl group at position 3, hydroxy groups at positions 1, 7 and 8 and a methoxy group at position 4. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an aromatic ether, a member of dibenzofurans and a polyphenol.
19592	1.499721 5.271901 -2.3022258 -1.919994 -1.8472486 -5.3684125 -5.3897433 2.4191775 -4.4153037 4.0277314 5.313065 -4.1005692 1.6017046 7.2347145 2.8185427 -0.008377105 6.868751 0.8686223 -7.1851296 4.4505577 -5.4190435 -1.0427171 -0.80622697 -8.032261 -1.7798718 -0.57558584 0.19727294 10.816229 -2.6358397 -2.835524 -0.18551464 0.49312407 4.387532 6.2128825 1.1944722 3.6295214 4.1097918 1.7144057 -1.2729471 1.4704907 -4.5436954 3.5913076 4.6299825 -4.351298 -1.0821859 -4.1599402 8.063479 -4.660102 -2.346384 2.4579206 6.592512 0.43153986 3.4972947 1.3514261 0.023711175 3.812379 -2.800656 -2.774934 -3.8115315 -0.9903687 1.2391403 -1.895724 -1.604068 4.265254 -0.4167043 1.0540384 0.1533466 0.8133389 0.5623518 2.2709565 -0.5378517 5.045733 -2.181046 1.869148 0.39756075 -2.631239 -5.6234255 6.2729726 7.0053563 4.909075 1.4363747 -2.9739532 1.3072429 1.9313692 -0.021511212 -4.6786437 1.3225206 -2.7186875 9.63331 -2.7040284 -0.62388664 -8.0132 -0.65984404 3.304781 -0.13041657 3.196065 0.6905376 0.042048898 -4.9709272 0.3813284 -0.32143345 -5.0297027 -4.9044657 -1.7009742 4.4710164 1.4962137 -4.116313 -3.720384 1.5844618 5.132983 -3.3049629 -4.6079063 -3.679838 -3.9460216 4.7197094 -4.203364 3.256396 1.2606848 1.3974295 5.172362 -0.062862575 -0.22759318 -3.0841727 -1.9697204 6.966856 -7.4078283 6.107672 5.8134017 -0.4743577 4.7729287 3.739868 0.8743608 -9.045625 2.5438466 6.1044536 4.4153185 -1.2740581 -1.5755711 2.4127119 4.2435455 -4.182249 -0.82366556 1.1941482 4.930961 8.795964 -7.944039 -3.2379317 3.339407 -6.0792575 3.7095473 5.5945864 -6.3610606 -10.214439 3.1548216 -1.1191909 0.14788961 3.0927737 0.6030756 2.1442857 -6.6743383 -1.9670118 -0.15121123 -5.7806973 -3.4054048 -0.25019628 -1.9942614 10.651442 5.7807045 -3.8673487 -5.1160865 -0.9219764 0.088880695 5.640297 -0.7847529 2.4072938 -4.720907 3.586627 2.7990603 -6.1002865 2.3168845 7.600629 -0.9717339 -6.171246 -0.7972027 3.910679 -0.33564267 -5.412375 1.1250149 -2.450601 0.37436503 6.5533805 -1.9418418 2.7189672 -3.3266616 -3.2700984 -0.35220084 3.9890347 -2.1058886 -0.36206686 1.0777913 2.059498 -7.369097 2.6398056 3.444751 0.9293326 2.2402446 -0.2905161 -1.8267144 5.2876344 3.9794145 0.2075961 5.4533105 0.6831499 1.0992068 5.8820524 3.3374524 -3.002797 1.0850507 0.69637346 -1.2745472 5.4852314 -8.812656 -6.275105 -3.0472987 -6.6617737 -2.4725022 4.66066 -0.75414276 1.0501685 -1.5869312 3.1511586 8.314408 2.7325904 -1.3535333 -2.4611342 1.6134022 -2.552167 0.93202025 -0.29498154 -2.7787857 -0.8081919 -4.1221805 -3.0921588 0.8363993 -3.4967155 -2.2356608 3.7545023 0.4728808 -4.921418 1.0476528 1.8075236 8.71558 5.0033026 0.19933462 -5.3700523 1.2201148 3.9233615 -4.9824433 0.6735623 -4.2193866 -3.7873154 -0.29300627 -5.493806 0.6112164 -8.154021 -3.2182384 -1.518485 0.36530823 1.8116726 4.153844 1.8179398 -2.3938046 0.86479074 8.367947 9.960159 -6.6537066 -0.37980425 4.079155 -2.1696856 -1.5740827 -10.466475 -7.6760526 -6.9763083 5.340151 2.5952656 -5.1579227 1.5525869 -2.8538578 6.2889433 1.6644869 2.8685224 0.46691892 9.032055 -2.3482342 0.9275554 -6.783258 1.7630645 1.499447 1.0273978 5.0063543	2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid is a monocarboxylic acid that is 2-hydroxy-2-methylpropanoic acid in which ther tertiary hydroxy group has been converted into the corresponding p-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl ether. It is an aromatic ether and a monocarboxylic acid.
12691392	2.8618712 3.246459 1.2839146 -0.76711494 0.1836117 -2.4396763 -0.641996 2.070053 0.17941916 1.9809786 3.8564892 -1.7630546 -0.27601686 1.2450328 -0.15742117 -2.1759455 0.20468187 0.057631806 -2.8104887 1.5888039 -2.7409923 -2.1270978 -2.2426972 -0.8005144 -3.0274549 0.1349943 -0.67234004 1.1317692 -1.7129405 -1.947363 -1.026611 -0.74590135 -0.53479123 1.5309116 2.906277 1.3015418 0.6354295 2.278921 -0.27130166 0.13392144 -2.1029813 0.32284483 -0.6372887 -1.9370564 -1.7179047 1.311201 1.9109977 -0.9987803 -0.85745645 -0.86673325 3.9165294 -0.9557189 1.6610873 1.5533224 2.3228207 -1.4194217 0.01396209 -1.7201025 -2.7484004 -1.2251095 1.1005352 -1.9006355 0.6671094 2.392219 1.4685376 0.9551356 0.80005026 -0.65833825 1.5448444 -0.4141137 -0.2614475 0.7102866 -2.3653383 0.3227104 -0.21268836 0.40690666 -2.4191654 0.951181 0.20055819 0.04494363 -0.38683116 -1.7320511 -0.8299662 -0.64224446 -0.815721 -0.0015194453 2.703979 1.4433312 2.4501963 -0.10755202 -0.72249824 0.9077237 0.7625783 -0.8017002 -1.5825263 1.4123542 3.5661077 -0.19639644 2.159922 0.3568806 1.8693862 1.1968564 -1.3573112 -0.48120534 -2.70577 -0.7360817 0.78691953 -1.5065869 1.4546212 2.5606873 -2.4504232 -1.2487212 -1.02544 0.20418704 2.6391532 1.3605629 -0.4635754 -1.4567726 1.7939488 0.20054491 3.4503222 -0.47779205 -4.5112514 0.22508217 1.3059095 -2.647356 2.795261 2.520379 1.1941125 2.3727562 1.8393968 0.19084607 -2.4909298 2.1839845 2.4770477 0.7711085 3.3919797 0.23153554 3.004863 1.2126068 0.29421693 0.15354353 -1.4290749 1.1374806 3.0018935 -2.7578723 0.392883 3.7587736 -1.293934 1.2997085 1.3212426 1.0502257 -3.2435007 -1.3228477 0.2635188 1.190039 1.7377315 3.0482235 2.499464 -0.4863453 -1.769372 1.2225631 -2.7640412 -0.9737013 1.2392545 -1.9868246 2.4719524 1.05296 -3.840206 0.5581961 2.281847 3.0757337 1.0093945 -0.51066124 -0.8925425 -1.3516833 3.5375545 1.7875448 2.671709 -1.4072065 -0.589275 1.1558653 -1.2600853 -0.80741006 0.14556858 -0.5464987 0.46000013 -0.19651727 0.788552 0.36336935 0.2501898 3.3607671 0.44616836 -0.012052789 -1.5243218 -0.060386702 1.4128605 -0.5503778 -2.1123266 -0.13074178 -3.0524795 -1.2024312 1.850908 2.719988 0.79979974 1.2337224 0.14408639 0.9499127 2.0869937 2.8858836 -0.8704387 -0.8085346 -0.38353673 -0.4497099 -0.82730275 -0.036888704 -0.04398878 0.93281233 3.254848 0.7954047 -1.6598245 -0.91192603 -1.1966295 1.1933563 -2.0625243 -1.7652028 -0.23559867 -0.40191546 -0.62614316 -0.76218873 -0.14693211 1.9861538 -0.110877596 -0.4857269 0.2999567 -0.24166673 2.707068 -1.7552346 0.27103463 -0.51927763 1.1586884 0.3725552 0.8015442 -1.3853183 2.3180919 -0.11713499 0.34265655 0.5353762 0.8961832 0.12563697 0.7906772 -0.19063075 0.7424423 -1.050192 0.2889611 0.45352545 -0.2650466 -1.8228129 -0.3587162 -0.70562285 0.70937866 0.5903162 -0.25325736 -1.0781047 1.9090726 -0.7865701 -0.3966859 -0.6054254 1.2256192 -0.5572914 0.42234632 0.89269245 2.7480316 -1.7642903 2.5578113 1.3822143 0.8287783 -3.249829 0.85648084 0.6994422 1.6210829 -2.1267617 -2.6825323 0.13921705 1.5567526 -1.3036551 1.3524072 -1.7805824 0.058692213 -0.008549631 2.5550327 0.9914436 0.8540498 -1.3385687 1.1739824 -0.79782176 -2.110286 1.8899941 0.7069005 2.1220884	Ethyl phosphate(2-) is an organophosphate oxoanion that is the dianion of ethyl phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as an epitope, a phosphoantigen and a metabolite. It is a conjugate base of an ethyl hydrogen phosphate(1-).
6738	-0.3208647 2.8582885 -2.2796493 -1.9246016 -0.39838707 -2.9751332 -2.2985678 2.4003618 -0.04807809 0.77380806 2.5134728 -3.504135 0.4356175 4.02963 2.133684 -0.7042465 2.5956793 -0.2795333 -5.261524 2.5203612 -1.366255 -2.8060067 0.46237293 -3.1831822 1.0881121 -1.0290908 0.1961194 3.457961 -1.3170944 -2.9830308 -0.32623154 -0.6957168 1.8042479 2.8818588 0.46317315 3.6947658 1.200785 1.6433742 -0.0011281334 1.0198117 -1.1641972 2.2861533 1.3660169 -3.44109 -1.3163483 -0.22117667 3.2522552 -1.116898 -0.1452981 2.6958158 3.256297 -0.17062153 0.7259601 2.4848192 -0.7556985 -0.34153527 -2.0261524 -2.840883 -1.4508343 -0.34574044 -0.49069762 -1.0689094 -0.25005803 0.62191564 -2.2164767 1.2865278 0.095584266 1.9085233 -0.77452195 1.8040595 1.4051279 0.8350493 -1.4170762 -0.67363715 -1.2475082 -1.4287909 -3.1428854 2.2798471 3.9262576 3.5641577 0.51753753 -2.4288845 0.6651862 0.694284 -0.7436091 -1.0675547 -0.71821785 -0.7111304 2.8494568 -1.2851835 -0.96304655 -2.0961878 0.06730664 1.4113454 0.53169304 1.18732 1.0833317 -0.10606787 -3.555083 -0.24753569 -1.077938 -3.4136758 -3.5852087 -1.1499703 2.443973 0.091823906 -0.89566886 -2.3282232 0.8012527 -0.38584185 -1.1355811 -1.1099727 -1.7219977 -1.4232223 2.644755 -1.6073968 2.1651359 0.80862284 0.32607698 3.1901116 0.9222906 0.0840407 -2.5517073 -1.8109281 3.0950994 -2.5440311 2.875027 1.8327128 -0.79450834 0.7592233 2.393644 1.4380169 -4.61532 1.0673668 3.2774832 1.831117 -0.5138292 -1.8285816 2.9095414 4.021302 -0.96217155 -1.1279078 -2.0657017 1.7028147 5.25695 -4.4143105 -1.3991227 1.4524056 -2.902217 0.9705264 3.2799578 -2.2839167 -6.6477914 1.2115731 -0.33186156 0.34488678 2.9166245 0.62513864 0.1873752 -3.6292825 -1.5710361 -0.5272187 -1.8848546 -0.8121499 2.547946 -2.5995588 5.5245495 2.7376704 -2.3292878 -1.7347357 -0.022143029 -0.14408764 3.755224 -0.69797283 0.8787465 -0.8398328 3.3390377 1.9675674 -1.9809273 0.2820636 3.6492841 -1.1557952 -3.6434915 -0.36871642 1.6917677 -0.16489133 -3.666659 1.0471929 -0.8003413 0.74975747 2.935027 -0.19302036 0.1854738 -1.0074698 -3.3582566 -1.0215709 1.227245 -0.9446124 -0.32527924 -0.8202786 -0.9430525 -3.553127 0.37294626 2.5302238 -0.43108663 -0.110445075 1.3726559 -1.7056854 3.6380339 2.22419 -0.95993596 3.375643 0.20936881 0.5365667 2.8579137 -0.28353727 -1.9717618 1.2897122 1.1281197 -2.4122295 0.33989567 -1.9129788 -4.078424 0.11572173 -3.95505 -0.14683318 2.4791245 0.18321466 0.10418716 -2.025125 2.0594132 5.104359 -0.679506 -0.9808785 -1.6495311 0.13262033 -1.3542306 0.015569305 -0.19438311 -0.980013 0.12775852 -2.2468395 -1.8691335 0.69873166 -0.27959663 -2.697872 1.6999154 0.52291256 -2.162535 1.3362356 1.1623393 2.7971601 1.2453822 -0.578521 -1.7951494 -0.30941716 1.7866899 -2.479232 1.0633488 -2.7879877 -0.6164386 -1.7413085 -2.6027598 1.2220685 -3.4804907 -0.50467634 0.44970602 0.37239468 -0.12579614 1.4721404 1.770719 0.015086889 1.0094125 4.6065655 3.6482775 -2.484374 1.6932476 2.4145484 -0.099419445 -0.56569016 -3.7541542 -2.5030096 -1.5972694 2.6128492 1.8368561 -2.5119283 1.7621757 -0.0712611 2.2708926 0.18104285 1.6246539 -0.2875928 3.2158523 -1.837765 -0.10048701 -3.3375738 1.1964657 -0.080566205 0.9160013 2.3961964	3-methylsalicylic acid is a monohydroxybenzoic acid consisting of salicylic acid carrying a methyl group at the 3-position. It has a role as a bacterial xenobiotic metabolite. It derives from a salicylic acid.
71751402	3.813138 4.3626957 1.1107564 -6.0602727 -0.5960377 -4.7750015 -3.490695 4.661457 -6.2857003 4.7195635 7.1693044 -6.629961 3.8549306 -1.3173366 -0.2890848 -5.3589916 2.9319022 4.009548 -9.290084 1.4012529 -2.9294715 -4.3963614 -0.41823298 -10.131728 -3.3321548 4.705576 3.5872955 8.875698 -5.4192348 -6.3441687 -1.0834851 -3.7799644 -0.8096247 5.652016 7.6837454 5.926612 -1.4799441 8.978153 0.4387577 6.3675475 -0.6627243 -5.0250177 -0.023605883 -1.7727746 -7.7394624 2.3105717 -1.688798 1.6114775 -1.8931389 2.9470575 5.8130274 3.8584623 3.7570157 5.5561543 1.7368968 -4.2818985 -0.74375683 -0.7312675 1.7988826 -3.137543 -0.1288679 -7.063207 0.1713057 9.2422 2.5598047 1.0883942 1.0410708 -0.21725595 4.679623 -4.075807 3.295655 -0.28935933 -5.19478 2.539489 -2.051795 -0.43392473 -3.5439072 5.070858 2.3276222 3.0648906 -4.7695003 -1.7394309 0.18284538 7.5825906 1.8640013 -1.0246729 -1.7076705 1.1613239 8.546834 -4.5965676 2.2847972 5.234365 5.4918013 0.41495672 -0.38752937 -0.51129633 0.5785554 -0.99243975 1.329463 3.855024 3.5604558 1.6262617 -4.8708572 -1.6188194 -6.208175 5.18552 -0.30974552 0.006083727 3.232032 5.941691 -3.2952852 2.6396203 -8.633726 -3.3665857 -0.33063334 -0.35644135 -2.3710003 5.597814 4.100052 8.465636 9.225668 0.85159206 -0.6782751 -0.63640213 4.1976957 -12.240142 6.6343637 8.450798 -0.8760649 5.681194 8.449241 -5.291221 -4.544458 3.4612808 5.967719 -2.9670315 2.7151756 1.3719714 12.226633 2.405326 -3.5116801 1.2437024 1.0903245 4.7063937 8.011882 -13.834053 -5.0896425 7.656363 -5.8485284 0.2024509 0.034878716 -0.9694043 -7.0487094 2.4548533 -1.5035062 0.6533829 2.9675076 7.8769073 12.30966 -1.6770526 -10.4664755 4.189724 -2.0351107 -5.401916 6.741671 -0.5190605 4.573066 9.32003 -4.357922 4.693296 1.6981499 8.01362 -0.6516266 2.8436923 -2.4593458 1.0572168 11.163393 4.0506754 -7.8023915 -7.6729727 3.2618337 -0.1411819 -6.10223 0.7281153 6.033823 3.5934055 -4.596341 0.2075077 1.862716 6.302681 3.2765446 10.2486 0.09573735 -1.8757334 0.9969339 3.1493735 4.8821783 4.1769924 5.0609026 1.5260803 -3.7095141 0.32392415 2.134357 2.4293144 0.0060635693 -5.754168 1.7319696 -1.4779702 2.4282973 -0.22816136 -2.753608 1.8807176 5.6691537 -7.583047 4.176816 -3.1240828 -4.153219 -4.548991 6.653446 -2.4280903 -2.393625 7.911496 -6.1737213 4.478064 -13.189466 3.7157812 -4.392056 1.3589509 -4.39085 5.025685 1.6173215 1.9918709 -3.215229 -4.218592 0.6554457 -0.1580948 7.0074806 -2.1517758 -4.4381967 -2.9972038 -2.271763 -1.7561594 1.3123648 -2.0508513 0.9636972 2.5363908 0.3969912 -0.58609575 -3.884867 6.27467 6.183727 0.24035789 -1.5427377 1.2622949 0.99562365 -3.51946 7.322473 -3.8352237 -5.9012837 -5.3964953 2.5421815 -6.3442993 -2.2290328 -3.240324 2.0247602 2.0587523 4.3574324 -4.4086146 6.0609975 -2.9872642 -4.5102124 -2.6820588 2.8768756 3.2726352 -1.0684389 8.568539 -2.7680564 -0.4051302 4.132222 -3.6862197 -7.0652514 3.3770356 -2.1218436 -1.0834355 5.5810447 3.790279 1.7400181 -1.3161523 6.0146475 5.3548164 6.985699 1.8100499 3.403926 -0.0620407 1.7706119 -4.1155086 3.5080268 0.73492354 4.2678843 4.5433044	(6E,8Z)-5-oxooctadecadienoic acid is an octadecanoid that is (6E,8Z)-octadecadienoic acid carrying an additional oxo substituent at position 5. It has a role as a human metabolite. It is an enone, an octadecanoid, a long-chain fatty acid, an oxo fatty acid and a polyunsaturated fatty acid.
9899628	-0.3130986 3.1490037 -0.94017255 -4.830055 -1.9484115 -6.7731266 -0.4485931 1.5010202 -3.578937 0.53017247 3.1674368 -7.235682 0.5260557 -1.5264596 -1.8796768 -2.6715157 -0.8571919 -1.3391613 -6.8252497 3.990019 -5.605758 -4.788453 -0.6549244 -4.9131837 -2.734962 0.9569155 2.2035422 2.9533067 -2.7123766 -4.726261 0.7647663 -3.270538 -0.3930726 5.563264 3.005824 3.8092835 -1.9834324 3.7380295 0.81667465 6.4970384 -2.322511 0.7053143 -2.124701 -1.27495 -6.273667 -0.54972494 -0.02186434 1.558431 -1.7431146 5.385684 4.086024 2.4910142 -0.20826142 3.7480185 2.7883434 0.2620088 2.6472745 1.2423372 -0.4726579 -2.7834089 -0.5087637 -5.09961 4.9616113 5.6773305 -3.9395647 2.8273323 4.7370224 2.9242916 0.0014581252 0.86539125 0.48212302 3.970921 -5.454681 -1.0946845 -2.1067631 -0.7926447 -3.171833 0.8537977 0.52272874 4.767918 -5.097617 -2.3764954 -2.1502473 5.273134 3.875981 -3.6715147 -0.8246247 2.8491583 5.015376 -0.21309632 -0.8627447 0.3327444 -1.3212866 3.3123379 -0.5839142 3.1991777 0.4781947 0.30495948 -2.9530253 0.53634113 2.3501256 0.2780249 -2.6954758 -3.0910594 -0.9265525 -2.3965805 -2.8221686 0.90759856 -2.0159814 3.3075798 -3.0485885 -3.7028015 -5.5485063 0.17022425 0.6310713 -1.0627425 2.1488736 5.051544 2.0982888 4.125566 1.5224199 0.044667497 -3.9258928 -0.8785143 2.4471066 -3.7963243 7.107226 6.901911 -1.146004 0.26140457 7.1245074 0.8550316 -4.649473 4.0631824 4.671489 -1.3373193 -1.5268499 0.5881949 9.790324 -0.5961313 -1.941371 -1.6658969 -0.59803224 3.5146148 6.669201 -7.911154 -2.2126284 3.245868 -2.7306335 0.5408012 0.26684833 -1.0323247 -5.496068 2.140962 0.3508969 0.2780188 5.253804 3.511835 5.1552334 -2.273639 -6.1530232 0.4174677 -1.7532399 -4.489282 1.0468066 -4.743809 8.604706 3.254154 -3.2401857 0.5638828 -1.3898649 4.9918084 2.1321034 1.7860279 -1.7478315 -1.4049617 9.018978 6.920448 -6.414112 -8.615765 3.755764 -1.8314276 -4.6235905 2.3258276 5.1476173 2.3240523 -3.154121 0.8807554 3.580559 4.3219385 5.381918 4.989278 2.2360785 -3.598413 -0.5425039 0.51202583 3.4904041 2.3289084 1.5939618 -2.0602946 -3.5976543 -1.2199198 1.5099235 3.481199 -1.1817207 -1.2160074 3.8874578 1.6355858 3.7072074 3.1083815 2.0724208 0.17652978 1.2051181 -0.07159458 3.0362308 2.085432 -4.969609 -1.2792529 3.4645016 0.24435115 -1.0954 2.4333427 -3.6279655 3.616448 -7.985037 1.0990517 -2.877347 2.654989 -5.1473875 3.663452 1.1711309 3.1230192 -4.7786894 -3.1463919 2.9385002 2.0454066 3.4524417 -0.41384226 -1.9987248 -0.72760725 0.80117726 1.502223 0.94283867 -0.25821677 1.4633305 -3.2463577 -1.1239368 -1.511273 -4.247903 0.1637052 5.2284636 2.0577993 -2.1692917 2.173003 -2.0598145 0.020764887 4.4712453 -1.6192662 1.2206161 0.34859473 0.8652009 -4.3435826 -1.0952628 -0.2170057 1.201243 1.8050431 3.1447537 1.3317137 4.387551 -2.8188117 -1.2686286 -0.77946436 1.7903273 2.2843904 4.3706856 -1.0536503 -1.3403065 -0.3337521 -1.1372565 -1.881367 -4.3961024 1.056883 1.0996567 2.684448 5.1508746 -0.1977055 1.193845 1.096459 2.548515 -1.6509767 7.853008 -2.0637414 3.9193408 -4.5977817 -2.3140712 -6.3354964 -0.55919516 -0.09505799 2.949631 2.8678522	Alpha-Asp-Ile is a dipeptide that is the N-(L-alpha-aspartyl) derivative of L-isoleucine. It has a role as a human urinary metabolite. It derives from a L-aspartic acid and a L-isoleucine.
53262362	-8.511854 20.248806 11.989549 -1.9656347 2.332169 -57.629246 6.9125786 -1.0710323 34.83687 13.012424 -0.8703264 -14.390006 -27.089582 17.046118 14.902562 -8.860844 15.1377325 -25.83642 -68.28204 32.83739 -16.55917 -43.810493 -32.973995 -15.075238 -25.77542 6.2724557 8.509805 17.874659 4.337674 -17.978233 7.002527 -5.787641 9.100718 25.687656 48.377754 0.7991057 -14.955336 30.073257 7.812704 0.6264739 -31.497684 12.469233 -5.4236755 3.5062582 -9.242487 0.14059617 -2.7112086 21.033516 -3.479709 61.089233 21.34585 -9.1737 29.503813 5.4789586 44.94946 -0.058696292 -11.011603 28.622723 -10.902518 -7.0631437 13.32501 -21.22654 3.4714956 15.792812 -18.48646 0.29156753 13.577475 11.197528 -1.9775207 -21.700346 2.5241141 13.655101 -30.512669 12.63562 -0.2758119 -19.046417 -50.055252 32.267002 -2.6148067 6.9149904 -27.953262 -21.420202 -16.21258 8.601648 16.729843 -7.0702443 26.423653 8.38316 23.837027 -9.869385 -3.8145018 -0.18999206 -0.7964505 11.429972 -5.7147694 -14.431636 25.80828 8.242912 -0.14165424 -10.619071 28.346233 -1.9485593 -40.375805 -1.9386718 25.524155 11.655359 -4.027415 3.5906224 5.4133224 15.584312 -21.607477 17.987734 10.614251 -5.763206 42.381485 -27.702978 -12.701503 15.711156 29.873491 23.831484 27.198153 9.944283 -33.38337 -10.712766 20.08378 -56.90158 47.67119 23.792055 -35.43583 24.19125 0.362772 13.182178 -36.769127 48.933178 61.43667 12.962759 14.713612 -10.020612 46.488213 39.84793 -23.84744 -0.66015375 10.755775 13.659192 64.8197 -23.765055 -22.291416 47.968506 -36.879444 6.3728237 25.455114 12.270906 -28.248407 12.017734 0.487938 16.747107 53.35668 29.951822 58.255276 -12.475509 -54.395657 2.2530668 -26.4044 -2.1259809 17.786657 -8.122669 80.983955 22.797787 -32.63393 0.24097997 23.174295 32.31349 24.804518 -7.0663505 -9.416319 1.1715835 39.711864 37.9695 -9.573631 -6.548322 -30.637808 6.943422 -28.564333 1.2358012 3.687211 -10.2018385 8.385936 -23.669294 10.299577 -2.6930106 19.91488 15.3328705 7.463308 19.374817 2.3579886 21.638035 5.3353596 3.1390374 6.463249 7.178006 1.5809791 -5.2775264 15.821257 39.36921 15.178451 -3.4161842 -6.2709436 1.7620796 -1.7498642 23.420984 5.8977137 -8.055429 -21.84864 -11.648093 -14.919806 25.015175 -7.4673166 0.09333312 14.87132 -17.285686 -6.475319 -1.2674403 -3.0540745 28.000217 -12.3460045 -27.392265 -28.340712 9.957274 12.574257 15.334159 -0.35639095 7.2955465 7.1698003 3.7107832 -6.4318094 4.738667 31.403986 -2.6495533 -40.834164 -18.11246 -8.5584345 -3.4194953 -0.82481927 -8.232817 24.302824 6.871589 4.7621307 -20.994133 -8.103347 -5.3781443 10.1522 9.944874 -18.152834 16.107286 18.35102 24.3223 0.35054284 -42.807224 -18.828878 10.342795 -19.977661 -19.651287 7.5464334 -4.274927 6.2136908 -12.499347 20.508673 17.16619 29.75198 -7.126992 3.055397 2.165686 4.501558 3.3160481 44.485996 41.0072 -5.096173 -19.983929 22.017418 19.478981 0.9700946 -7.922606 6.989424 0.9464561 29.113256 -26.469978 -16.587845 -11.0799465 35.344406 9.697799 16.142582 -17.866678 50.825005 -4.6230216 13.633743 -44.08782 -7.8893933 -10.618401 24.873863 11.767229	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a seven-membered branched glucosamine oligosaccharide consisting of beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp having a beta-D-Galp-(1->4)-beta-D-GlcpNAc attached at the 6-position of the central galactosyl residue.
135885109	-2.9038053 7.539279 -5.1851387 0.15046665 0.7825848 -5.961276 -4.9361653 4.5896344 -1.4036915 1.7491689 2.8292694 -6.584951 0.46430755 6.1800632 0.7862191 -0.7738318 2.2157228 2.1552298 -9.989012 4.3886795 -6.4291525 -3.8583148 -3.2734966 -6.880437 -2.116268 0.8231812 -0.15730378 3.794187 -1.4510353 -4.640627 0.11879592 -1.8715817 5.0703816 7.682084 3.6794994 6.503002 0.34712172 1.8854189 0.24078768 -1.4718825 0.63936836 2.323506 -2.584366 -3.8928874 -3.2152462 -1.4240973 4.795737 1.3070254 -0.6226857 4.08019 5.249112 -1.1777936 2.3938208 4.9275756 -0.4335453 -3.9264393 0.16986632 -4.427891 -4.9216647 -0.6772379 -0.04856904 1.6506349 1.4778311 1.769958 -3.9583414 1.102733 1.278163 5.975406 -1.8257298 0.3456964 1.8380029 2.7895532 -6.014317 -3.144282 -1.6110549 -1.4496856 -5.141815 5.7085304 7.914418 6.6288815 0.011212319 -6.96413 1.6244649 5.0879445 -0.99135816 -1.5203269 2.3016572 0.98193556 5.6903057 -3.8542223 -2.0323193 -3.331765 0.3251608 2.642922 -2.0472703 3.8546345 0.47335088 -3.9093974 -4.99024 0.63576907 -2.043401 -3.5023577 -8.1674795 -1.9342728 7.4742756 -1.465549 2.4341626 -1.514012 -0.9878495 5.08572 -3.9091578 -4.500398 -4.80624 -2.9431038 9.336604 -4.7430477 4.8338 1.7079664 3.0084014 7.865444 2.9926102 -2.054271 -10.042654 -4.0126667 9.143621 -4.0224075 10.656997 3.6652296 -0.40745354 6.4746447 6.7840395 0.19613545 -10.017912 4.4856243 10.904813 1.5026731 0.30953884 -3.1459653 6.908254 8.962026 0.006648438 -5.6249166 1.4946779 7.773505 7.933231 -2.02887 -3.4073575 6.694905 -7.475583 1.1507777 6.177984 -0.6498506 -14.805813 0.2563572 -1.1708219 -3.3257766 10.806308 0.36536938 2.0133774 -8.746602 -2.2112105 -1.6631289 -9.337648 -2.6024377 5.5761533 -6.9242926 9.633428 5.733762 -3.7570717 -3.9556818 -2.8603632 -4.0715523 7.330445 -4.7167563 3.8785124 -2.442768 4.3959184 3.2914736 -1.1589181 3.1976366 4.1014132 -3.0274005 -2.444455 -1.4326701 7.268928 -3.4973097 -3.1013744 2.5271373 2.8776696 -1.7860352 10.085107 0.80479896 -1.143838 -2.525875 -7.4109383 1.0638509 2.9609294 -0.7641374 -0.55332166 -2.358708 0.58612823 -9.413629 3.648776 5.7965307 1.2108724 3.6566932 3.012256 -4.250378 5.4216037 2.5643644 0.6209915 9.332286 4.391326 3.0905862 9.2165365 2.809868 0.4335861 2.3421822 -2.798783 -2.6018212 3.1017933 -12.026676 -8.002027 -2.1982343 -9.418202 -2.3026233 3.8811429 -5.414323 0.69303006 -3.5806391 -3.311694 6.410947 -0.9700262 -1.9093381 -1.2235526 0.89424664 2.0177717 0.93046206 4.624963 -0.49992704 3.552576 -7.906356 -4.6281323 -0.29971358 -1.4130437 -4.5761952 5.311068 0.33521494 -1.2170684 3.6575332 8.083287 3.7829344 3.341607 3.8137438 -4.877424 2.1987119 5.167928 -8.383552 0.72964156 -5.063048 -2.7895682 -4.34926 -7.5732417 3.8886344 -8.299188 -0.050031587 0.7486755 1.7155094 3.8052733 2.9103227 1.3103163 2.0194528 0.7976877 5.0578103 8.233653 -4.2875824 4.343552 2.0428112 0.37183255 -1.6456149 -6.551254 -6.09802 -1.4638786 4.961868 5.1470604 -5.3391643 -0.50215757 0.26520777 4.944565 -3.4044685 1.4994684 -3.0599208 8.388421 -3.2241983 0.10073543 -5.199299 2.3643155 -1.348482 0.2696356 3.7227986	(6S)-5,6,7,8-tetrahydropteroic acid is a pteroic acid derivative arising from formal hydrogenation of the 5,6- and 7,8-double bonds of pteroic acid. It is a conjugate acid of a (6S)-5,6,7,8-tetrahydropteroate.
86583508	0.426114 5.9567156 -4.2221923 -3.1334822 -5.4527297 -3.8886883 -5.633096 -0.17889994 2.118742 2.19297 3.8017788 -7.011127 1.655201 9.096616 0.66545105 -2.6920178 6.4091535 1.1359762 -10.154303 5.066039 1.1149147 -3.3680956 -2.1488853 -3.4782815 -4.246805 -1.4728734 -1.5290176 8.207011 -3.8389826 -4.76972 0.7637836 -0.7655622 1.4375544 6.356264 4.5861278 1.8915168 -3.2419484 2.9766185 -0.47169223 -0.6668027 -0.45709106 3.5973167 0.0532299 -7.30543 -0.057093114 -4.701753 1.5799778 -2.848403 0.026599422 1.2335346 5.6864204 -4.718505 1.9087584 4.692669 0.098438405 1.6889098 -1.1917549 -4.2536387 -3.678276 -2.0581982 -0.8486148 -2.3140852 -5.304207 6.183551 -2.5930681 -0.33251473 2.228733 5.969702 -1.7431409 3.5971367 1.0606858 2.7935977 -6.1999807 -2.6911042 -1.3710394 -3.7223816 -6.469893 9.095593 7.46165 11.145784 -2.5081532 -4.3447785 -0.47642604 5.7326803 2.0281205 -1.3195785 1.6129901 -0.60302126 10.172492 -6.1023173 -4.9213023 0.8080958 0.55484706 0.8707857 -3.3134434 5.3428264 2.5004444 -0.0056010038 -0.26085025 0.62040377 3.6491497 -8.857891 -7.471787 -2.2812538 5.022872 -0.51824343 3.9750166 -6.4545054 -2.828706 4.7283816 -0.16232562 -0.42151392 -6.1992702 -2.1681056 8.772818 -1.6490754 2.1119971 -1.625657 3.3034432 3.8805625 3.0953999 -1.7544036 -5.2717357 0.58982265 4.404785 -9.914263 9.251452 1.8294042 0.6131927 5.7308226 6.354113 -2.514397 -8.033146 3.8846443 12.138492 3.9034545 3.2156734 3.0819516 8.471068 9.1228695 -4.192923 -1.4738091 -5.7393413 0.73359007 7.461404 -6.499072 -4.9413104 6.497762 -4.6766753 1.7679327 3.8399458 0.7045151 -13.194307 0.9368041 -1.4990766 0.92499506 8.168946 5.2081375 2.972955 -7.3866296 -6.5626073 1.3531688 -5.2344832 -1.6845734 3.4610138 -5.85927 12.448358 6.607327 -4.676769 -1.5084249 -0.052637175 2.40844 5.409115 -1.0829829 -0.65519595 -3.3553128 4.0607967 6.467737 -0.81568104 2.0616438 0.49903405 -1.3815643 -5.091284 -5.3093123 1.7510633 -5.7321024 -5.997679 7.780853 1.3163496 0.8225722 5.3440914 4.541284 1.7471244 -1.2987523 -3.021964 -0.08954367 4.838196 -3.5303621 1.7126284 1.4297409 -0.75172776 -5.877818 1.365615 6.0317254 0.22601877 1.3933741 1.7648844 -1.5633533 3.3837497 4.3153977 1.9292792 5.5097346 2.6731074 -0.3506 4.243923 1.2033619 -0.47073936 3.3309846 1.5177176 2.274204 4.2831492 -8.082119 -1.6542898 0.9977976 -9.715206 -2.9533455 4.832431 -5.252341 -0.38187099 -3.815837 3.5811145 5.9991083 1.099929 -5.1933494 1.2711304 1.7539986 2.2350016 -0.62939286 0.9029252 -2.297809 1.2454889 -4.9884505 -5.6250143 -0.0068913177 -1.1554334 -5.6053905 4.0532002 1.4749064 -0.01582785 -2.1147602 3.7622132 2.0858128 0.6160652 0.70978737 -0.03954301 3.578647 2.9398043 -6.531889 2.0440042 -3.9959297 -1.7607874 -6.3932157 -5.697185 0.6291671 -2.4780715 0.7174927 -0.448018 3.2445889 0.23357019 1.306776 -0.57473654 -0.6839411 2.356101 7.707963 5.32563 -2.00305 2.92679 1.2956231 -0.91990596 -3.6207523 -8.3295765 -4.535348 -7.369637 2.5843408 5.4894733 -5.5402503 0.39445862 1.6934509 5.2478137 -1.2144443 2.14395 -0.8845913 9.71477 -2.197258 2.941305 -8.183859 3.1258554 0.6007484 1.5415962 8.544579	Mitomycin A(1-) is an organic anion obtained by removal of the acidic proton from position 8 of mitomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mitomycin A.
99456	-2.015396 1.7811112 -1.0026873 0.15652008 1.2007608 -3.9332874 -1.4357511 1.5087093 -0.29492554 -0.29298308 0.999133 -1.6783487 1.6146693 3.301824 1.5992104 0.32437235 0.74582875 1.7139235 -4.3458962 2.228074 -1.3976207 -1.7802492 0.25929555 -2.4297647 0.5522956 -1.1678666 -0.6763877 2.183132 -1.3372151 -1.4114549 -0.97737753 -1.082692 1.463401 0.8553907 0.6223233 1.7544554 1.0631745 0.76763165 -0.5100132 -0.24451214 0.097895145 0.69645107 0.48965567 -1.4135001 -1.1723875 -1.2980388 2.392552 0.06827046 0.25376272 1.9713176 2.5240889 0.7608587 1.0557766 1.0216734 -1.4784001 -1.206696 -1.884942 -2.829761 -1.2659675 -0.003928989 -2.166527 0.28715634 0.11967214 -0.16652183 -1.0443329 0.41911912 -0.7554789 0.45468298 -0.48614943 0.74982274 0.71539265 1.441352 0.06865913 0.34141517 -0.76654834 -1.0827436 -2.6218345 1.8770163 1.9023048 3.0422657 1.3548837 -1.0913743 0.6545884 0.8291701 -1.2326525 -0.63644606 1.767059 -0.73201424 2.2176893 -1.3909447 -0.42530704 -1.711386 -0.43968976 0.69932365 -0.17551112 0.41087565 -0.42796013 0.03396122 -3.424523 -0.83110297 -1.5485401 -1.0255439 -2.9205492 -1.4506379 2.7146523 -0.1920634 0.70911175 -2.1028945 -0.018963397 0.75649774 -0.90493363 -3.3224685 -1.1787348 -0.60222083 3.1060314 -1.8818814 2.5976193 -0.27674353 0.8591262 2.5274086 0.87832433 -0.46035692 -2.8264952 -1.1562754 3.1832314 -2.1501868 2.2054036 2.544921 0.727162 1.9556051 2.5367174 -0.1445954 -3.1480987 0.23328651 3.8158216 1.566563 0.17010541 -1.9447554 1.7992868 3.7321894 -0.61733985 -0.60394764 0.2098096 2.4730468 4.973663 -1.8098669 -0.30268312 0.8840611 -2.7021413 0.7470192 3.1763651 -0.4184783 -5.9592204 0.07306804 -0.6338028 0.09431781 2.4990182 -0.8596606 0.45576507 -3.382574 0.04697673 0.76036215 -1.5158691 -1.5137429 2.2033374 -2.5252004 3.9648418 1.1618283 -1.0220935 -1.9721649 -0.8537482 -0.055438057 2.7215736 -1.3910911 1.5207658 -1.3176286 1.1317048 0.17814673 -0.9673129 0.78854966 3.0366178 -1.0244346 -2.4086108 -0.59785485 2.4828436 -1.4237343 -2.5115256 0.98945284 -0.71782947 0.03063856 4.2127647 -0.072374485 0.32652766 -0.33951515 -2.940731 0.68781394 2.4582114 -0.970427 -1.1385672 -1.3730255 0.39698997 -4.757549 1.9022986 0.6344939 -0.056030765 0.6065757 0.6755706 -1.1100792 2.596934 1.6769981 0.12584831 2.65178 0.62392277 0.12392932 2.6377034 0.31381977 -1.1504825 1.1352552 -0.98529595 -1.86602 0.51095724 -3.3647225 -2.0134335 -1.0053337 -3.2392983 -0.5013804 1.0836563 -1.273792 0.29058808 -2.1696112 0.33294472 2.875473 1.0652685 0.035941273 -1.5738413 -0.77740085 -0.5237117 0.4400996 0.39195466 -1.0604812 0.90953994 -2.193284 -2.1017144 -0.27827054 0.58501446 -1.5297333 0.80823463 0.18401015 -0.86081326 1.4901972 1.5524434 2.6750965 -0.17685276 0.50491816 -2.4181507 0.3678096 1.2522168 -3.593961 0.21635854 -1.2116746 -0.7702279 -1.0043833 -2.7085636 0.9258963 -3.2091935 -0.91751206 0.20684217 0.638558 0.06366345 1.0303259 1.1734625 -0.48666936 -0.5421305 4.170603 3.210184 -1.0358231 2.4781942 1.446142 -0.20614979 -1.000077 -1.8816296 -3.170254 -2.4111447 2.329531 1.6582993 -2.534267 0.9774761 -0.08904827 2.4553847 -0.08553636 0.8111239 0.039741218 2.9494808 -1.2089161 0.19744806 -1.2701296 0.89422524 -1.4370116 0.9057482 0.96688557	Pyridine-2,5-diol is a dihydroxypyridine that is pyridine substituted by hydroxy groups at positions 2 and 5. It has a role as a mouse metabolite.
11226716	3.967761 11.10649 -6.196957 -7.11983 -1.5098422 -7.086984 -15.574531 5.799294 -3.358319 4.2466946 12.273469 -14.421095 -0.88050437 21.019432 5.303622 -2.9085467 10.81565 2.270947 -11.071703 8.261034 -6.853069 -1.0606929 -7.5161858 -8.332182 -1.3868703 -0.35364434 -3.0044632 16.083109 -5.161792 -7.3616066 2.72936 0.58793783 5.2182465 9.011467 2.5445423 4.825701 3.8094487 5.223013 -1.0457399 -4.2533274 -4.46323 4.7199135 7.238266 -7.3424435 0.6914855 -3.8498912 13.351175 -9.848941 0.25375837 3.9607885 8.675596 -4.403312 4.19095 4.48645 -3.677354 2.8999927 -6.41168 -4.5149493 -8.308672 -0.95007265 2.678626 -3.654914 -4.964919 6.6013927 -2.970546 0.2779643 -1.9266468 3.760005 -2.147025 5.271213 0.8199337 -0.8331824 -2.0805666 -3.3427315 -0.5815903 -2.966043 -5.877419 16.125576 16.236284 12.550543 1.1383473 -7.059227 3.003659 6.4950447 0.2727151 -5.151739 2.1947908 -5.1234336 18.42148 -9.722243 -3.9443192 -9.961423 -5.0967975 -0.6189202 -1.9216202 7.3998446 -2.7156465 0.26406896 -9.612089 3.2118607 -4.1740103 -14.989483 -11.269867 -2.0018303 8.098887 3.2941153 -1.2605436 -9.64809 -0.78378177 6.865218 -5.185023 -1.1944708 -2.7646868 -5.040827 16.736553 -9.287577 3.0017369 1.7308996 5.412833 12.596072 3.042685 -0.7209641 -7.4226885 0.13620538 15.14554 -11.956958 13.5601225 9.517353 -0.5819876 6.7645903 5.150431 2.523148 -18.43113 4.607163 15.359957 7.2300215 0.23490147 -3.6969666 6.326955 12.547229 -5.232553 -2.1856241 0.5704269 6.8877945 9.968747 -8.657331 -8.302296 6.3056016 -11.078654 2.8517966 9.5092125 -6.6244993 -17.318003 2.1062284 -3.6760178 -2.759446 5.2189603 3.1482358 2.1762009 -11.800861 -2.330926 -2.631942 -12.649347 -5.7677007 4.1155343 -7.7450633 15.790684 6.5813985 -3.88979 -5.812344 -2.3936632 -2.5976372 11.156724 -2.8159862 2.0482235 -3.1535113 2.6715825 4.8397093 -6.1217103 5.774918 8.025458 0.73330486 -9.178005 -3.1157994 7.910046 -0.37257466 -8.612641 8.344131 -3.3152206 2.5295737 14.542408 -4.8213425 0.695208 -3.5852413 -8.206312 -4.5751414 3.4442248 -3.9578824 0.08519122 0.614272 8.327244 -10.928488 0.825737 4.2745814 2.890071 8.183671 3.0053155 -4.737951 9.031884 7.4820986 -0.8740843 10.428975 3.0211747 4.0540137 9.204964 3.7284844 1.8365226 2.1908116 -6.462252 -1.288383 8.92045 -19.221476 -12.603538 -9.107776 -9.421657 -3.58224 10.941957 -9.4524 4.463327 -4.9786215 1.3266108 11.293673 7.09479 -6.326111 -0.96969867 4.146224 -4.165669 3.934341 1.8984944 -3.1812768 0.04260359 -15.254784 -14.691346 2.4791489 -6.765301 -6.7623215 9.264491 5.2733617 -9.929366 -0.3830517 6.360479 11.552527 12.429189 -0.87288404 -7.9612365 2.3699598 7.6774163 -5.754399 2.1211138 -15.936428 -3.8381429 -3.7032323 -11.180419 9.551398 -15.607166 -2.1077924 -5.304622 -0.36266303 1.716077 8.384639 2.5726588 -2.6385014 0.27466398 15.903119 19.613773 -11.745506 2.9833438 6.759114 -6.1612883 -2.6943843 -16.986519 -10.191043 -7.2856226 12.700382 4.680098 -8.816229 0.9234116 -0.7303207 8.54505 -1.1883684 1.3784465 -0.132553 15.629141 -5.7890286 2.1397884 -12.158261 1.7287343 -0.38438812 -1.3348515 8.798986	SB 224289 hydrochloride is a hydrochloride that is the monohydrochloride salt of SB 224289. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has a role as a prodrug and a serotonergic antagonist. It contains a SB 224289(1+).
441742	6.5687013 6.311207 0.5901234 -2.63402 -4.370996 -7.282046 -5.8601236 -2.8073852 5.4540453 7.19561 6.367737 -5.9282436 -2.9879727 13.184904 1.778826 2.255576 13.413701 -2.7730114 -12.807922 9.092593 -3.4015002 -9.82121 -9.659829 -0.5416636 -10.3458395 1.7372453 0.63812196 12.937499 0.34196174 -5.4725037 3.102548 0.6023786 -1.3737937 7.864491 12.681937 -3.0495558 -1.8914652 8.342582 -4.794756 -2.3133495 -8.395909 4.760688 8.898125 -1.9896222 -0.069254994 -3.2103128 1.2170727 -1.668134 -2.1960807 6.276981 6.814047 -8.56019 4.995698 -2.0629902 4.832181 6.4752765 -3.0743375 7.6641498 -4.6035876 -1.0593911 7.9149466 -7.791689 -3.9106607 16.444773 -3.2405639 -5.3529124 1.6939572 4.5483174 2.1729827 -4.924548 -7.1399264 1.2014397 -6.8182893 1.7446439 5.2822895 -4.218164 -4.9463277 10.385239 3.2681344 6.001364 -4.9702206 -2.8532786 -1.3174732 8.405781 0.6379245 -7.9547276 6.33041 -3.23298 12.877689 -5.210726 3.7374854 0.8739786 -2.430688 1.6780624 -3.569503 5.126045 1.4816353 1.76689 -2.3821414 -3.575571 3.9197192 -7.2536955 -9.820425 1.6616209 7.8349113 6.378668 -3.1702807 -9.607382 -6.900368 10.965482 -6.7581964 3.9517646 6.833543 -0.7220315 12.676203 -6.8276677 -0.40766394 2.3122618 7.627048 5.1549573 3.05836 2.9686081 -7.066321 -1.3001925 8.5950775 -14.427916 11.180147 4.7895103 -5.565586 10.083941 1.3324683 2.482294 -12.2579565 7.8140254 13.243156 3.9578593 6.925653 2.9438446 9.622395 9.39087 -5.6529765 2.0898607 0.6596097 -0.16986057 4.3875923 -4.9450665 -8.018869 9.076884 -4.967464 2.2357078 -1.2809649 2.3884485 -6.4807296 1.360493 3.3439076 2.1896906 8.80659 6.737132 9.528082 -3.2356753 -11.6306305 -0.79152626 -8.558468 -1.8539357 -9.212343 -2.7465727 15.99314 4.8208356 -10.795186 -2.6365318 3.7300627 6.208539 3.812571 1.4474455 -3.3927646 -0.9825628 3.1712291 10.406294 -2.554037 3.1670918 -5.235107 5.0241385 -7.5434284 0.51519847 4.8829226 -2.4069514 -0.94514215 -1.0617982 2.4768107 1.9041051 6.5535975 4.1791453 2.948788 -3.6969135 5.302896 3.536212 4.849989 -1.3785492 3.391221 5.5170803 5.673221 3.1309116 4.251084 7.548451 7.779717 4.098253 4.4664416 0.27796197 2.683179 8.364081 1.3812219 -2.9716215 -6.7899284 -6.103501 -0.49575064 4.3069077 0.8480037 -2.123508 0.11179519 0.07432105 3.3480763 -7.912446 -2.445085 2.2399387 -0.9645399 -8.947235 -5.780309 0.9779987 3.1320443 4.4180875 2.541564 -0.09910363 3.3671346 0.1244434 0.371571 4.646269 4.2680626 1.5364244 -4.829648 -7.074305 -4.7678833 -1.6856612 -3.9363868 3.2380314 -2.9156754 -2.6745946 -0.9280909 2.9041822 -1.8961138 -6.2554626 2.4999843 0.85348487 -2.422461 2.0691614 2.3784916 8.259579 1.6974759 -6.2900534 0.14157072 3.1595562 -7.8683 1.0977676 -4.2449145 -0.55040044 -2.5084574 -5.6650753 0.87411565 -2.2617116 4.9495816 -2.2274652 0.31665146 -2.6121347 -3.5047493 4.7201266 10.722568 0.49102142 -1.8744674 -2.6991384 -2.128319 -3.457277 -6.3333755 -4.955014 -1.5678501 1.927375 0.29667655 -7.7382765 -9.262404 -2.8642266 6.7971306 2.7784529 1.6267416 -4.8886633 17.200302 0.48693413 -2.3325427 -12.776937 0.75616395 -3.2867706 4.2757764 6.6728745	Karakoline is an organonitrogen heterocyclic compound that is aconitane bearing hydroxy groups at the 1alpha, 8, and 14alpha positions and substituted at on the nitrogen and at positions 4 and 16beta by ethyl, methyl, and methoxy groups, respectively. It has a role as a phytotoxin. It is a tertiary amino compound, a tertiary alcohol, a secondary alcohol, an alkaloid, an organonitrogen heterocyclic compound and a bridged compound. It derives from a hydride of an aconitane.
10311918	0.015972316 6.8546247 -1.5934557 -7.883768 5.1784315 -5.943095 -11.773536 5.0010324 -9.2388935 4.274149 11.336416 -10.891826 1.5657629 4.8674345 -0.6510474 -3.0807061 4.3271484 3.2407122 -17.25787 4.6943707 -12.368266 -4.0139956 4.119137 -17.061373 -2.641439 4.4255447 0.8344349 12.002612 -3.9888616 -6.542519 -1.2587637 -3.365753 4.1966004 9.897029 1.884239 9.809692 3.706519 12.82752 -2.5191007 4.910171 -6.8386917 -6.721711 0.940097 -6.990389 -10.382175 -4.481878 6.2317023 -4.192079 -0.54327136 6.9352064 11.500514 7.1538477 9.860869 5.560413 1.6673852 -3.6597445 -0.0585951 -7.912117 -5.3474846 -3.6698253 0.8653171 -7.295453 0.8651773 11.061215 5.544474 3.0963902 0.95976055 -0.42253768 3.0208793 2.3697112 -1.3484176 1.5531111 -4.1987863 5.560609 -5.0296984 -0.74251324 -1.3616744 8.257825 10.732472 5.3422084 -0.03672573 -4.4585314 0.2702393 4.4321647 2.6819613 -3.2872183 3.1366227 1.7092345 18.381563 -4.0511127 -2.9330997 -2.2215748 4.9282684 0.72279525 2.6863253 1.9667125 3.660851 -0.4208998 -2.2758927 8.730113 4.8622303 0.71335137 -6.4326205 -2.6761103 -7.1193686 7.5481687 2.8786547 -0.0334616 3.8999875 10.721596 -7.9160304 0.5552274 -8.706945 -3.8659534 2.056581 -5.149954 -0.24689366 5.583503 3.2612326 11.092346 12.958282 -3.3982458 -10.335692 -3.245026 7.9147134 -16.362919 11.818902 13.955307 2.413721 7.9246874 15.480522 -8.11511 -14.168845 10.078365 11.738229 3.917912 1.2543314 -2.8254714 10.919667 3.5343235 -6.4882607 1.592694 1.5475862 7.825539 16.724813 -22.399122 -7.6740093 11.821876 -13.119326 4.2831526 8.51205 -6.6814265 -12.115914 6.4775987 -6.5659323 0.48183852 9.483534 9.464132 10.010255 -6.2602167 -7.440697 -0.7152429 -9.416399 -7.271458 8.325042 -3.0554943 15.036618 10.098036 -7.749994 1.1887592 0.6841125 5.9033294 7.8334107 -0.6459756 5.4161882 -7.048063 16.640593 2.976316 -14.935857 -8.230071 11.857949 2.297775 -6.494138 -1.172013 12.465702 4.406083 -10.387177 4.01758 4.494948 8.929528 11.577535 9.065612 -3.5107558 -5.9351273 -4.36894 -1.9911346 2.0710008 2.6337981 1.8976842 2.8033283 -2.8424947 -8.282165 3.7666612 4.133546 -0.7669839 -3.8179805 -2.3744347 -2.8816578 6.052111 3.1985157 -7.909278 6.8825316 7.4527264 -3.6273425 7.650181 2.1101835 -10.436234 2.790826 1.3292654 -4.629452 3.1592085 -3.1918411 -13.00926 -1.5328625 -20.140795 2.131639 2.0192678 -3.952414 -1.4184268 2.1149209 3.8671381 14.048824 -1.7154438 -7.1460147 -1.9084064 4.207684 6.3346972 3.3618622 -0.6409033 1.6934956 1.031487 -5.9616976 1.001301 2.6623454 1.5038522 1.269644 10.181122 0.3027678 -9.64106 8.027444 6.047196 8.013043 7.8787975 -0.7873455 -8.90516 -3.1479614 8.379448 -10.257246 -3.1595156 -10.45399 -0.4724125 -4.2862086 -5.4306107 -0.42701873 -2.674187 -3.016637 -0.4501978 -4.189616 7.385976 1.9654089 0.47190365 -5.999898 5.519624 8.985416 13.744955 0.0767394 -1.1128819 2.0877016 5.592831 -4.3504696 -14.579824 -7.116644 -10.797195 5.783594 10.726275 2.5470488 4.5363436 -6.096806 7.073243 3.7694066 10.087806 5.8808994 10.721085 -4.484903 7.343997 -10.859889 5.454036 6.147609 4.047647 8.9636755	CTPB is a benzamide obtained by formal condensation of the carboxy group of 2-ethoxy-6-pentadecylbenzoic acid with one of the amino groups of 4-chloro-3-(trifluoromethyl)aniline. It has a role as a histone acetyltransferase activator. It is a member of benzamides, an aromatic ether, a member of monochlorobenzenes and an organofluorine compound.
442160	-1.4029107 5.9290257 -3.606892 -2.6509066 -1.1655037 -4.4481554 -9.765336 2.8433623 -1.5130234 2.282033 7.5576534 -7.8492894 1.9130191 16.329655 5.400072 -0.79710245 7.525419 2.0810363 -10.663652 5.7120013 -5.666376 -1.1796863 -0.9429754 -5.8642645 -1.4105799 -0.6455257 -1.2788292 10.367026 -4.1579947 -2.4177933 0.17142728 -0.4232626 4.59248 4.71804 1.218621 3.1345818 2.5062995 3.4788442 -0.32943368 -1.9377952 -2.3548577 0.1159457 1.4786035 -5.2931046 1.8752017 -2.5548396 8.167529 -6.4634986 1.9936 1.4187241 4.994044 -2.4267306 3.9214644 4.425883 -3.1372445 2.4659998 -5.440515 -2.8654811 -4.7631845 -2.4281664 -2.6104956 -0.6205017 -3.6936886 4.261778 -0.5324351 -1.0999572 -0.5355143 0.9186145 0.15765879 2.1712904 2.5211997 1.1286666 -0.55516094 -1.8015171 -1.5476842 -2.2638216 -6.602985 10.588497 11.189534 9.917058 0.9311113 -4.505647 1.301236 2.6943073 0.7612088 -1.1923198 -0.4983581 -3.1255019 11.584827 -5.454608 -3.8861315 -4.4290032 -1.1306319 -0.70442176 0.5720861 3.1137273 -0.6868765 0.9525922 -5.2089863 0.92783105 -0.6580359 -7.9710836 -7.159268 -2.2367718 2.61699 1.2569984 0.26546767 -5.960466 0.95499486 1.5925941 -2.886394 -3.4347851 -2.9427495 -2.0282931 7.6224227 -3.9686756 1.0714674 -0.093147725 4.8096056 7.022032 4.606353 -1.3590145 -6.7279315 -0.50964534 8.95983 -8.100687 6.588476 5.004397 -0.96397907 2.3339047 3.7604673 -0.34936705 -11.337688 -0.39448658 12.084296 5.3334093 0.29013094 -4.181267 4.213803 8.648056 -4.475311 -1.3442981 -0.38097113 5.3936644 7.1988964 -7.124296 -3.3734925 1.5818893 -7.155966 1.7031188 6.987086 -3.0405746 -14.734288 2.3368843 -2.1371922 0.3811646 4.4248447 1.9725809 1.5553614 -7.3324256 -1.5509857 1.8231918 -6.432341 -3.8506103 5.07022 -6.4459105 8.038767 3.705267 -1.099366 -3.3194942 -2.8370476 -0.9800308 6.518707 -3.7810035 2.8622043 -2.2311387 2.5606797 1.0196546 -2.1354022 3.7802691 5.9667287 -1.319813 -4.9695334 -3.6206076 7.2776794 -5.109586 -7.870721 4.5255017 -1.1711867 1.6850691 9.478601 -0.49750277 1.8283321 -1.4032356 -5.3986015 -0.6717936 2.760352 -4.478751 -0.635064 -1.4271803 6.160702 -7.1537137 3.3038938 0.7581518 -1.4247055 4.1966233 -0.094292596 -3.294656 6.7055035 3.3971899 0.50898874 7.82318 2.2128756 2.9984508 6.186461 0.062245503 0.7380437 2.7181191 -2.2798676 -1.024514 4.297889 -9.056513 -6.411234 -3.2774117 -7.0989494 -1.852074 6.5340114 -5.0559173 0.989957 -6.3339767 0.88840455 6.852309 5.0986257 -4.2702737 -0.71652895 1.2700982 -1.5277646 1.28679 2.6543055 -1.4010732 0.501329 -9.064791 -5.170126 -1.1734903 0.6700795 -0.85509455 5.1890607 2.0981545 -3.3110821 1.223738 3.5295396 6.1313233 6.8886137 -0.3940072 -4.6022973 -0.6644081 4.342939 -5.7272716 0.9315144 -7.7042584 -0.36612248 -3.9966612 -7.767314 3.950615 -9.874351 -0.5417455 -2.2329535 -0.2452522 1.4157993 5.3451138 1.9805838 -2.485306 0.41640848 11.287263 9.581143 -5.8785563 4.5007215 5.253131 -0.7374551 -4.3604665 -11.027202 -7.043642 -7.761426 7.0987706 6.0446053 -6.5282526 2.0730634 -1.3217416 4.8361273 0.41331968 1.2765788 1.2590798 8.651737 -2.8152695 1.9655704 -3.279562 1.4515154 -0.30872816 1.0993692 4.5563083	Alangimarine is a member of the class of isoquinolinonaphthyridines that is 5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one bearing additional hydroxy, methoxy and vinyl substituents at positions 2, 3 and 12 respectively. It has a role as a plant metabolite. It is an isoquinolinonaphthyridine, a benzopyridoquinolizidine derivative, an aromatic ether, a member of phenols, an olefinic compound and an isoquinoline alkaloid.
5283130	5.361217 10.2716465 0.4633059 -6.745189 -2.2353764 -7.12206 -6.4387183 4.1359105 -9.247898 6.423357 9.699429 -7.6721187 4.244016 3.5426002 2.130451 -4.9533553 5.244423 4.28916 -14.446665 4.5319076 -3.9849105 -5.700057 -1.2236611 -9.87637 -6.620677 4.921111 6.140112 11.478062 -6.345289 -7.2270756 -0.69165695 -3.686264 -3.5801532 6.0378637 12.840579 8.062735 -0.063317925 6.150664 -0.9790745 4.7994633 1.0101131 -5.41212 -0.27454287 0.22903582 -8.3754635 3.9137077 -1.1272185 1.7472531 -2.540004 2.4736495 6.898644 5.812108 4.6946774 5.5193615 0.6157583 -4.1364903 -1.8367201 1.429979 2.3226328 -5.5163193 0.8078079 -8.858896 0.38943815 9.673657 2.3274724 0.75140697 3.109964 -0.58042127 4.2039313 -7.549802 6.2240267 -0.0973749 -6.6530924 1.4671543 -2.25143 2.4017427 -5.625758 7.24689 3.314228 4.1701965 -5.020275 0.5118156 2.3766391 9.889214 1.4281282 -3.203158 -2.5773704 -0.8742728 10.621363 -5.0203567 3.4756489 2.3891706 6.6003966 -1.5878866 -0.68737173 2.6748924 -1.577353 -0.12751633 -0.9213434 3.0037174 5.030681 0.4278435 -6.451475 -3.501041 -4.4524283 5.8363895 -3.7984455 3.416945 3.1237476 5.602714 -5.61826 -0.673552 -10.719879 -5.1095767 -1.0980455 -0.44387716 -7.037181 7.6584253 5.381372 10.183544 11.05039 0.77426493 1.7388195 2.203965 6.74979 -14.869342 8.663115 11.241804 -5.10949 6.249447 9.668283 -3.8150463 -4.4454975 2.0612288 7.8407135 -6.767384 1.4381598 0.5870774 12.917519 2.2178416 -2.3808908 1.0682192 3.0180774 6.1054473 8.676796 -14.607187 -4.2875857 7.038346 -6.374308 -1.2424326 -1.7342815 -2.9470265 -10.018307 4.468499 0.36207902 -1.4324384 0.08183873 9.45396 12.805656 -1.6756499 -10.105728 7.342514 0.54215443 -5.390017 7.9933157 0.43228403 4.860869 8.716906 -2.468464 4.688839 -1.3220515 10.801124 -1.32428 2.3113132 -3.751755 3.306206 12.715587 4.5492268 -6.3280416 -7.201968 2.721645 1.130497 -9.333446 -0.3890053 6.4556766 4.3899117 -5.3223014 -2.3238068 3.9371777 6.89556 3.7724388 11.451663 1.196862 -4.2727494 4.4282527 5.906444 6.932513 2.7902098 6.1979694 1.452278 1.4879375 2.218284 0.9697628 -0.5181049 2.6700177 -4.245204 1.2994174 -5.6346927 5.413131 -2.147151 -0.18265644 3.0837564 6.6835423 -7.3724 4.1664 -3.3110666 -0.48566628 -5.9729524 6.342685 -3.913066 -2.536399 7.823303 -4.051416 4.6029096 -13.995105 3.685312 -7.783968 1.3469882 -3.5934227 6.7729554 3.3100164 2.2379093 0.67429423 -3.9167774 3.8227956 -3.677741 5.4743133 -3.923596 -6.7587757 -8.639735 -4.3417354 -2.0797453 1.9974818 -5.0344787 2.381058 5.4638195 -3.9398937 -1.1262074 -5.0534697 7.9709735 7.665468 2.051494 0.17081745 3.3953722 1.9440169 -6.1900277 9.650252 -1.284818 -8.240823 -4.3555565 5.059869 -5.887204 -3.7652621 -4.1209826 2.2788382 4.5664325 9.398338 -3.0059862 7.6570725 -2.6415431 -3.2740452 -2.5957892 -0.31630236 1.4303985 1.1163594 10.822378 -1.0617334 2.39401 5.99257 -4.308082 -8.134467 5.975794 -3.0540226 3.1434438 7.8677588 4.8804917 -0.0756703 -1.222516 8.079847 6.78833 6.2025986 1.9391704 4.879707 -2.3835702 0.5383984 -2.6058269 0.8692415 2.3618476 3.8042789 2.278365	12-epi-leukotriene B4 is a leukotriene that is the 12S-isomer of leukotriene B4. It has a role as a metabolite. It is a dihydroxy monocarboxylic acid, a hydroxy fatty acid, a leukotriene, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid.
135911928	-0.3503607 12.09785 -1.9157585 -2.2359498 0.4861745 -9.719618 -3.9602463 6.3989472 1.5214128 2.92606 6.5043135 -9.239455 -1.2919179 6.861692 1.0101179 -1.5457554 0.7564959 -1.0623901 -17.210665 5.4763317 -7.7686877 -8.481813 -6.5406075 -5.3485475 -5.91497 2.6242392 0.8467668 5.507498 -2.2565057 -7.4724517 1.0043286 -1.6378645 1.558821 8.013426 8.275722 6.7362976 -1.516373 5.50602 -1.5045531 -1.9132956 -2.7863462 0.58272445 -4.410688 -5.1159377 -6.7611904 1.3967267 2.9290462 2.2230945 -0.4247673 5.4580083 6.903333 0.15135893 3.325859 4.6919346 3.9036386 -2.8027883 3.1625779 -0.4305398 -5.118231 -6.012719 0.2505142 -3.2118797 6.8235445 5.5373344 -3.3331056 0.5594456 2.9761963 2.9800506 -1.62473 3.1875541 2.6698303 4.220206 -9.225532 0.5845462 -2.9383237 1.7477281 -5.456619 5.7555504 4.9854493 6.24388 -3.3359032 -6.3885293 0.5873043 3.6632812 -0.46351323 -2.8553123 5.7153234 3.9384353 8.121621 -3.3718617 -3.589193 -4.3754277 1.5475355 0.5407096 -0.21903524 4.66903 3.6033685 -1.7572525 -1.1468232 1.6057454 4.352716 0.49193624 -8.048315 -3.5722635 2.1185706 -4.2606134 0.8160006 2.9008718 1.6879008 3.15465 -6.5928874 -5.096877 -5.3212614 -1.5174755 9.463226 -2.5704467 -0.79447734 1.5058327 4.417497 7.343994 5.7667108 0.44310418 -13.756744 -0.20188451 5.173454 -3.5895786 11.170583 7.487096 -4.015722 6.290693 6.633997 2.6223173 -8.469552 6.168537 12.6449175 -2.12098 0.9580725 -0.4773727 11.6623335 5.50543 -0.5008905 -4.9176917 -0.37480855 7.2535415 9.69026 -6.42668 -2.4764526 9.026343 -8.489864 1.159743 6.619692 1.471482 -15.444486 1.0465921 -1.3254304 1.880986 10.143005 5.9784627 6.65095 -6.6161947 -3.651753 -0.9997701 -9.191371 -5.018258 5.477936 -4.6860785 12.287425 2.5987132 -1.6254243 0.3784197 0.41377378 2.8955827 7.0584993 -5.878249 -0.16744018 -0.37584487 9.666768 4.4465327 0.62651503 -2.7554295 -1.9694828 -3.1248515 -3.2507565 -0.23869514 7.5367227 -0.43707237 1.7184485 -0.036160186 4.6270537 -0.13928762 7.3034124 4.8901186 0.4346496 -3.2202852 -2.6564205 3.9919682 1.1168766 -0.8238499 -2.5888984 -3.8490157 -1.3448621 -3.5482621 6.469753 3.6280482 4.380967 2.1494963 -0.7687156 -2.248611 6.155 2.4822528 3.2518377 4.887267 1.5374138 5.3185854 1.5753442 4.718839 -0.31334293 6.3306866 3.2903602 -2.6458502 -1.9298618 -8.73029 -3.083492 3.3711333 -8.635509 -3.7102046 0.09563662 -3.4181557 -1.6506629 -0.3845249 -1.7550027 5.7852793 -2.8032393 0.16115287 0.412745 -2.1181889 5.930591 -1.5109739 0.51661515 -2.678927 2.3641412 -3.7036185 -0.62174505 -2.7923717 6.31208 0.042039376 -1.0563861 -2.4546661 2.346693 3.9216287 5.8817825 1.9331315 2.8312874 5.49663 -1.6919757 1.3672282 2.3915699 -8.701125 -0.9367547 -0.3053838 1.105444 -4.4550595 -3.000078 2.737786 0.20241703 1.4620403 3.5540361 1.3372669 3.8536367 -2.060882 2.258846 3.2311873 -0.78283983 -2.6244133 10.504031 4.6846366 1.7191278 -6.059888 2.019606 0.51482403 0.38327646 -3.5113096 -0.7950518 2.0091248 7.6039433 -4.7988167 -0.63477015 1.1111948 5.057945 -2.8306372 2.9267762 -3.9338923 7.9278126 -6.915154 -0.57934797 -7.045209 -2.8563037 3.1653237 1.0524563 2.745659	2,5-diamino-6-(5-phosphono)ribitylamino-4(3H)-pyrimidinone is a 1-deoxy-D-ribitol-5-phosphate having a (5,6-diamino-4-oxopyrimidin-2-yl)amino group at the 1-position. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ribitol phosphate. It is a conjugate acid of a 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate(2-).
86289874	1.5619848 4.163895 1.5384607 -8.297622 2.3556437 -6.212598 -1.3816407 6.8941927 -5.679315 3.737745 3.924232 -10.6786785 -0.7702261 -3.7578943 -2.0636024 -4.3152623 -2.5887296 5.427566 -9.952979 0.38790733 -6.813069 -5.154321 -0.29694104 -15.655868 -2.6136823 8.855512 1.2493674 9.114502 -6.4307575 -5.6003704 1.2285242 -5.2503247 -0.8874258 6.759742 7.209426 7.117887 -6.55749 16.449482 -3.5542302 8.538864 -3.985062 -9.356072 -0.6622366 -1.1086767 -11.546919 0.057767764 -3.3210142 4.352799 -0.5947228 8.8889265 6.795462 4.7121754 6.0219917 5.716241 4.953838 -8.157644 2.3563306 -0.46887082 1.6034492 -4.048575 -1.9859236 -12.629821 2.5988045 13.32781 6.357735 0.07611585 -0.58142585 -1.2959561 2.4522634 -2.2522306 0.17681217 -1.5781448 -4.3405795 7.5729012 -2.8102415 -0.11590053 -0.39887828 6.8447022 1.3729793 1.6239702 -8.547675 -3.124975 0.5603211 6.919136 3.2244077 -1.64599 4.1068306 4.102287 13.401477 -5.5394135 2.1499271 7.0463605 5.8814197 -1.2847829 1.2980316 -1.3912939 0.25563705 -0.90063375 4.4457307 8.536154 6.297369 5.5738673 -6.548482 -2.1561518 -8.873491 5.633385 0.5738244 4.2161155 4.119402 9.787487 -5.614904 6.635228 -8.7105875 -1.9662824 2.253994 -2.7606854 -1.1354556 4.99331 5.8031588 11.320804 11.978843 5.5041537 -9.793377 -0.8504813 2.8666894 -14.055715 7.6124253 11.853961 -0.5101882 5.149788 12.60758 -7.709403 -4.559735 4.229448 7.5041904 -3.5769284 4.823745 3.329342 16.352844 -2.0345244 -9.18803 1.3809764 0.7320957 6.2903724 13.002341 -16.60278 -6.4050446 12.143871 -8.805501 2.4617307 4.8305683 -1.1179792 -7.4463716 3.6015193 -6.1727147 5.2786927 8.362468 11.94181 16.18712 0.24811715 -10.949367 2.0299656 -6.26744 -8.409289 7.9263415 1.1606929 8.439455 9.713066 -4.3945756 8.190033 3.9625978 9.315386 -0.29984045 0.22694385 -3.0681853 -0.7954051 15.485736 6.344267 -14.446405 -15.425631 1.3713366 0.14625798 -6.4875965 1.6629274 8.03328 5.570103 -2.6414907 0.79526395 6.9801173 10.38397 4.304323 14.191266 -4.031075 0.1514841 -1.5078957 3.01617 1.3309945 7.7303376 6.1663594 1.2370245 -8.607705 -1.2388334 4.2489347 5.0581093 2.535553 -9.949437 1.0791183 0.04517574 0.8040166 1.2780128 -2.99548 -0.326407 5.3067884 -10.367777 0.26315272 -2.1896474 -9.413241 -1.6742557 10.136724 -5.333782 -4.087678 6.695312 -5.18754 6.194726 -20.561995 1.6852717 -5.939265 2.2992377 -7.3689504 9.045958 -0.47252935 2.3867652 -6.6836915 -4.390687 0.69364434 -0.12895206 12.488435 1.315296 -5.3787303 1.4154603 -1.0317131 -4.400685 3.1209989 -3.0614667 5.7046866 3.9238162 2.1378624 -3.4100747 -5.3985176 7.356275 7.9525957 -0.8072544 -1.834027 3.5871313 0.6396287 -3.7536085 7.384017 -9.429502 -7.987845 -4.0684896 0.87846434 -7.7741146 0.36275032 -4.4978166 5.777507 0.03746122 2.1549342 -8.104364 8.622969 -4.0217113 -6.115939 -3.622313 1.1122401 3.05536 2.447557 12.663779 -5.34851 -6.2393413 6.830422 -5.435409 -6.8521485 -1.5411873 -2.19084 -3.7487872 9.93377 2.6523204 1.3310534 0.47024214 7.494705 5.6083517 8.720123 1.780972 6.7571816 -0.8281952 2.900019 -10.219924 6.497712 -0.9478832 6.4338207 6.8985105	(3R)-3,22-dihydroxytricosanoic acid is a dihydroxy monocarboxylic acid that is tricosanoic acid in which the pro-R hydrogen at position 3 and and one of the hydrogens of the terminal methyl group are replaced by hydroxy groups. It is a 3-hydroxy carboxylic acid, a very long-chain fatty acid, an omega-hydroxy fatty acid and a dihydroxy monocarboxylic acid. It derives from a tricosanoic acid.
439791	-0.46547237 0.981573 -0.14939854 -1.1343836 2.7299464 -0.8150054 -1.4985865 1.9009655 -1.5379386 1.0767778 0.9460422 -1.5378087 0.111080825 -1.3132012 -0.8562395 -0.40484416 -0.5078709 -0.046331108 -3.3003502 0.57369107 -1.7819425 -1.9313599 -1.824954 -3.4208972 -0.45888025 2.0129888 0.506966 1.4952521 -1.2822483 -2.3446598 0.7770233 -1.1428779 -0.06790526 2.3333702 1.2264448 1.9802094 -1.5340078 3.571434 -0.41905892 1.4494498 -0.7746259 -1.7533557 -0.76644707 0.09144439 -2.4766083 -0.29570514 -0.20025307 1.1036246 0.13943115 2.7217383 0.55366427 0.62296784 1.2958461 1.0393268 0.7582498 -1.7085576 2.352002 0.30989224 -0.0040604696 -2.1308913 -0.6614686 -0.5361311 3.027992 2.3471854 0.518901 0.15990084 0.32535586 0.22216769 -0.50658065 0.5431814 -0.091289625 0.87192917 -2.0357213 1.1549864 -0.82974184 0.07725724 -0.67462003 1.1345384 1.2005156 1.7913239 -2.3856785 -0.54313576 -0.77072716 2.7676542 0.78712964 -0.9646027 0.71826535 0.48569643 3.7193465 -0.5579349 -0.75233245 1.5274129 0.20929231 1.155773 -0.13149188 -0.08282089 -0.08120061 -0.2715165 1.2309506 2.5799782 1.0932642 1.360734 -0.9019296 -0.012629226 -0.8316443 0.3064459 0.62581545 -0.18901497 1.0267636 2.5853767 -1.9993143 -0.33314458 -2.5746522 -0.46509528 1.3758292 -1.5244566 0.39164883 0.98787427 0.11070295 2.4418113 2.0385337 0.8668915 -2.2235212 0.19672184 0.46363053 -3.1732235 2.3747272 1.6269819 0.47148836 2.7355864 3.2524378 -1.5654845 -0.92823726 2.639913 1.3379729 -0.9214872 -0.4662913 0.30637428 4.264635 1.0092919 -1.2367628 -0.36934984 0.56562746 1.6103753 2.367222 -3.9944026 -2.091853 3.986371 -3.8976004 1.0333353 1.355381 0.4936396 -0.7042556 1.6161711 -1.4700733 0.524364 3.0803056 2.0059323 3.1320462 -1.0158248 -2.2494705 -0.3954067 -2.6719887 -2.135964 2.4970095 -0.147992 2.0339081 2.5131176 -1.1503 0.56223714 0.43876392 1.3550498 0.52237856 -0.5511261 -0.004051082 -0.9086992 3.4454248 2.006841 -4.3313417 -4.185629 1.0401794 -0.29899064 -0.47889948 -0.15182681 2.788293 1.452553 0.26892427 -0.3891026 1.0713013 1.6547652 1.959424 2.499495 -1.2270215 -0.26013726 -0.7679834 0.65108824 -0.37677726 1.8056146 1.53269 -0.23446882 -1.4202311 -1.6491213 1.7048159 1.5972373 -0.4494625 -1.4153187 -0.16521585 1.0325264 -0.19073291 0.44116986 -1.0028589 0.50167453 1.0054196 -2.0399733 0.30500153 0.8193959 -1.9639277 -0.28610718 0.59083873 -0.35301614 0.08998823 0.5800631 -0.8774319 1.3240943 -3.8408449 -0.63104975 -1.0446312 0.330916 -0.9720007 1.464059 -1.4861462 0.8179407 -2.3508818 -0.80980283 0.594047 1.1248592 2.1816595 0.2965675 0.45807713 0.66341126 0.2528291 0.6872736 1.6535627 -0.008814454 1.4787244 -0.029280756 0.7191922 -0.71453404 -0.5553698 1.8677429 1.9909377 0.17964292 0.5626577 0.63123137 -0.8297812 -1.2177136 1.4359447 -3.455441 -0.650362 -0.9152917 1.1173681 -1.2625053 -0.92207426 -1.5317065 1.7201275 -0.08055874 1.738431 -0.25691918 2.6247911 -0.16429028 -1.1742276 -0.0068147928 1.106574 0.099508315 1.5410066 0.63746035 -0.5042442 -1.1731827 0.99171066 -0.038437754 -1.3181218 -2.0667694 -0.9602048 -0.31324938 3.5930905 -0.5050284 0.79306203 0.9984993 1.4826121 -0.031563632 3.233609 -0.060316354 2.0009503 -0.2965809 0.41288787 -3.150221 0.61527205 0.80212235 0.49042428 1.8284245	N-methylputrescine is an N-monosubstituted putrescine where the N-substituent is methyl. It has a role as a mouse metabolite. It is a conjugate base of a N-methylputrescinium(2+).
14605572	5.253028 6.7889447 -1.2597026 -2.0470397 -5.2617455 -5.97297 -3.89591 -2.1979005 3.7204993 5.5979776 4.753314 -3.7474203 -2.810545 9.333052 0.2152894 0.72383624 14.780457 -1.3609622 -10.318573 4.8163366 -2.71687 -11.217887 -7.3823075 0.51901877 -6.6389437 -0.12547974 -0.38650897 10.538632 0.8645086 -3.4179447 1.680264 0.5860506 -0.5332885 6.995856 10.15423 -1.7126311 -1.3421777 5.3534913 -2.9120111 -0.7724644 -6.452117 3.4146428 10.644251 -3.954874 -2.2376218 -4.7534127 -0.078485996 -0.8069335 -2.4752812 3.0226984 7.79086 -3.4869196 4.7996607 2.0529637 2.965897 10.140209 -2.286908 6.539851 -1.4092572 -0.8530517 7.6188326 -5.6240487 -3.9058158 12.979895 -3.7398932 -2.3429508 5.2860055 5.3342934 3.1779864 -2.095745 -4.277329 2.1148002 -7.881841 -1.3737056 3.3373027 -4.4869637 -2.7784762 9.666954 4.632738 6.315448 -4.205452 -2.2805638 -0.17949778 8.770964 2.6559794 -6.6515026 3.8797457 -3.541421 9.857348 -3.439744 2.6059568 -0.4106148 -5.302503 2.396478 -5.721779 3.2907057 1.9434088 2.664658 -4.091655 -3.056742 5.26718 -8.853507 -8.790786 0.2729608 7.822843 5.9391155 -5.3198433 -6.6918387 -4.2653604 7.903797 -6.4251723 3.4030004 5.559965 -0.4767213 7.7172585 -6.3171735 -1.3289765 -2.3311188 8.055977 5.577414 1.6180242 1.6085213 -5.063957 -2.8122215 8.458284 -10.384885 9.77709 2.2655482 -3.9039688 7.4454303 0.38822937 1.4294416 -10.32223 4.664464 13.912039 3.6639383 4.548544 3.1637561 9.060564 7.775085 -2.9181638 -2.223024 0.6707528 3.6115854 3.7264028 -4.664637 -7.190238 6.716928 -6.2390733 -1.8481067 -2.6493819 0.3112128 -7.3097444 3.6755662 4.3713913 -1.3940804 7.016529 4.396908 5.0779943 -4.5847588 -6.6596007 1.4118935 -3.9952958 -2.5021691 -8.674871 -1.4987257 14.180334 3.8291633 -7.4327393 -5.6519656 -0.90433156 5.524479 2.914309 -0.8044795 -3.2063565 -4.0384817 1.22975 5.8478427 -0.562204 4.9118385 -3.5431185 3.2431462 -7.2839823 -0.43145812 3.8600767 -1.1783175 -6.468275 1.5820985 5.0939326 1.1169409 8.374767 4.0758133 3.6140523 -4.1886015 2.3897257 0.9919565 8.2328415 -0.46449628 2.1211233 4.181356 1.8366597 0.69813585 3.218091 9.658901 2.611368 1.7031528 5.087417 -1.2412906 3.5120966 5.889367 2.270036 0.40882003 -4.115954 -7.313947 3.5554192 2.7722836 -1.0831206 -3.6052394 0.9022675 2.1207433 3.6364484 -5.8893366 -2.8461664 1.263188 -2.0026884 -8.266542 -3.3246496 0.352714 0.845924 4.441416 0.97815984 1.3068883 3.983541 -1.7864702 0.56305766 4.5276303 3.2626975 0.30307257 -3.569475 -8.139406 -3.741049 -1.7302271 -7.4074626 2.2603507 -4.094361 -4.9356875 0.21811932 3.3800688 -3.6419358 -7.2042313 4.091303 1.7895193 -4.847577 2.9891415 1.9759278 8.718723 6.241953 -4.979304 1.0367651 0.39829755 -7.8273196 -0.9578125 -3.4299068 -0.45133245 -5.1562185 -5.1772614 3.015096 -1.4509252 4.674413 -2.717813 -0.116398156 -0.5782409 -1.6016356 7.519599 6.1108694 0.07965252 -1.8934996 2.1524835 -3.8402371 -3.7439005 -11.304663 -4.292468 -1.3060703 1.9801316 -1.109613 -6.74497 -10.735997 -1.3489796 8.204982 1.9788893 4.273614 -4.9926896 14.43479 4.0516777 -3.526585 -13.0479145 3.702903 -4.938429 2.6177685 8.006906	1alpha-methyl-gibberellin A4 is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 1alpha (4alpha using gibbane skeletal numbering).
14328	-3.0599213 1.4265175 -0.702054 -1.334598 -1.1809433 -4.763094 -3.8326392 -0.86137784 -0.9956938 1.4208527 5.2076874 -4.7287607 0.7331861 6.2666864 3.5256467 -0.75594354 2.0771463 -0.020480841 -6.487087 3.7564485 -0.34776568 -1.4131376 1.1417314 -3.627301 -0.71839416 -0.9376177 -1.0280846 6.065337 -0.8162663 -1.9697394 1.4738783 -1.4931753 2.3361416 2.7909875 0.14032462 3.0674214 0.35957292 1.5955698 1.0650333 -0.5034558 -0.060056686 3.6120281 -1.0674644 -4.3226175 1.6256561 -4.3018746 3.6045158 -3.4360042 0.7725712 2.680409 4.29969 -2.213865 2.1845512 2.508531 0.86143756 0.35823813 -1.9488508 -2.7424016 -2.6186934 -1.129529 -1.4086337 -0.79888284 -1.9863154 2.984823 -0.92407566 -1.267367 1.036505 -0.42296854 0.6485959 2.2009387 1.0609366 0.5087777 -1.4518754 1.6586565 -1.2346199 -1.2230225 -5.0542936 4.311021 3.8464258 4.3505664 -0.79159015 -2.964907 -0.6469067 0.17189619 1.2307215 -1.5848505 -1.6811018 -2.847795 5.4058294 -0.80909663 -2.2282362 -2.073777 1.3506197 1.1964589 2.01219 1.3450935 2.1551473 -0.095326856 -1.0752594 -1.4734392 -0.45375177 -3.8816044 -3.2465658 -2.2142277 0.69233984 2.0051649 -0.14912961 -5.5433316 1.3486614 1.9274112 -1.3429004 -1.7712027 -4.0102663 -1.0593333 4.0814934 -1.3343446 2.281426 1.5987681 0.33760637 1.9032657 1.6716665 -0.25272107 -0.44472575 0.06406638 3.6843185 -5.081781 4.092811 2.8380728 -2.1647744 1.9704523 2.3160262 1.339014 -5.783347 2.0143404 4.183043 2.4613943 -0.9977146 -0.28701413 2.90116 4.357444 -2.8229172 -1.0296266 -2.2878664 1.1761942 4.8479414 -5.6442933 -0.93274134 0.33369517 -2.6946454 2.0080945 3.1398957 -1.5697021 -7.3132644 2.202428 0.006988138 1.7495978 3.030656 -0.23943877 2.42484 -4.2107496 -3.9245157 -0.23004098 -1.0307776 -1.6425686 4.8175344 -2.3351898 4.6260376 4.35527 -3.6772075 -1.2884766 1.973238 1.2975442 2.561243 0.38640356 1.7165242 -1.7096504 3.0446877 3.3664699 -3.2903948 -0.95089185 3.1279972 0.07200428 -3.4985418 -1.3236352 2.2230425 -1.1086308 -4.660383 2.3220756 0.025745608 0.9989966 1.4923089 -1.6133504 1.5436344 -0.9288311 -1.9224069 -0.40189946 2.4613092 -1.7699212 0.6634768 -0.19495827 0.6470767 -2.5911803 1.1529634 2.5099943 0.4567527 0.5104817 -0.25924036 0.093050316 2.8942657 2.5239992 -1.7024938 2.7491417 0.5971645 -1.1238658 2.73644 0.9763025 -0.889011 2.7960215 0.7871531 -0.60467964 2.898841 -2.7978816 -4.037937 0.17803651 -3.4968853 0.024357773 3.8334556 -0.14186691 -0.028577749 -1.3519973 1.7398989 5.691157 -1.0386745 -2.9111428 -0.17474133 1.3862666 -1.8776624 -0.13898057 -0.76415944 -0.9217838 0.10039142 -0.5804435 -0.6735764 -0.42272443 -0.90416366 -1.4979479 2.3694303 0.25763568 -2.0016289 0.7947341 -0.14408973 2.419423 3.428781 -0.29771888 -2.3600028 -0.33271095 -0.0267293 -1.6239424 0.87552595 -2.623088 -1.5772557 -3.10017 -2.8135383 2.0556252 -2.9766762 0.5587535 -2.1516802 1.379236 -0.18517287 1.5938932 0.6928721 -2.8354042 1.3899181 4.3886867 4.793586 -2.7712467 1.6426964 3.1323285 1.6490216 0.20676312 -6.017715 -2.3536887 -4.015445 3.4873474 2.8417854 -2.0506425 3.489295 0.18393466 2.7940264 -1.024425 1.5915236 1.2895358 4.450451 -2.5236435 1.1402534 -2.6412323 -0.47694692 -0.6505749 1.5112519 4.530387	Acetoveratrone is a member of the class of acetophenones that is acetophenone substituted by methoxy groups at positions 3' and 4' respectively. It is a member of acetophenones and a dimethoxybenzene.
14467538	4.1359615 7.7085714 -2.314155 -2.5729282 -4.9179096 -8.270039 -9.683009 -1.1400596 2.1224425 7.651454 7.577632 -6.081324 -1.812138 11.772513 4.051325 -2.0330603 13.686644 -0.6557957 -14.87443 4.711108 -1.3176084 -13.764707 -7.0883074 -1.1655438 -6.7087636 1.4281232 -1.1127437 13.897201 -1.0685478 -7.8992805 1.8105767 -1.4856997 0.35982454 7.679851 9.658469 0.87724686 -1.3273073 7.151472 -4.200195 -2.820655 -4.6446075 5.7001324 10.030232 -9.070268 -0.994583 -9.287455 2.5145903 -2.8875039 -1.4102169 8.013283 9.701809 -6.0902243 8.506962 2.432425 3.558603 7.224045 -4.946164 0.025276214 -5.017336 -0.3137548 7.7481623 -7.363064 -6.7156277 13.575473 -1.9605849 -4.0182986 5.771228 9.064023 4.1235294 -2.8919022 -6.3877373 2.8326173 -8.351259 0.5237584 3.6569362 -4.1013355 -6.840782 13.54847 5.2550516 8.622263 -0.37857825 -4.0873823 1.4097111 5.897732 0.6531009 -3.911459 3.1326768 -5.6672235 11.201511 -5.0011444 1.138412 -1.8987615 -0.32878888 0.6202234 -2.965134 5.0424094 3.223089 5.188432 -3.627653 -6.2825823 0.42470655 -13.793874 -9.781234 -2.6218097 11.007167 6.2217426 -0.067452356 -13.100439 -0.27456552 5.9491644 -6.284592 1.6338431 -3.5916533 -3.9197218 11.891589 -5.5068617 0.78319186 -3.8312438 5.189773 7.772717 5.54667 0.4150641 -6.010475 -3.4019268 12.927525 -17.703302 12.473252 2.2630801 -2.5226376 9.990528 3.291285 0.8785978 -8.466957 7.8782954 13.559352 5.421869 3.49551 1.6123891 7.166958 12.679532 -3.7018502 -2.6989982 -2.2371676 3.4888132 9.0057125 -7.7125278 -5.5920177 6.0734305 -9.441728 -1.7060449 2.4725928 -2.4669979 -14.039731 2.1658306 1.309465 -1.5821453 7.479543 5.071689 7.110973 -10.267001 -7.4024577 2.606202 -3.1615443 -5.867409 -2.3882964 1.3143224 16.292402 8.555408 -13.667099 -6.0986056 2.2584941 7.452049 3.6678023 0.8865691 -2.8427117 -5.358229 2.906213 7.830607 -2.1806958 4.522893 -1.8689685 2.9288933 -12.408012 -4.1786385 2.1118913 -1.7844912 -9.229069 4.4887633 3.7812738 0.38665393 5.694162 0.43987155 1.4958122 -1.8839177 2.0296774 -1.6648109 12.243272 -0.45433295 0.99080247 3.2443304 -1.6106788 -4.6947603 3.1428752 12.765376 2.7497327 1.9982167 5.54769 -0.99893564 4.9903717 6.2392244 -0.4214774 2.0501952 -2.5706825 -11.279183 2.5403862 2.072063 0.10696494 1.450622 1.3265142 -0.6311533 5.1102324 -12.566922 -5.4365 1.1201811 -5.6607075 -7.230713 3.8171844 -0.7008485 2.938689 0.60690093 6.0807805 7.4830403 4.3839846 -3.4549031 -1.6753659 1.8308572 2.4303493 -0.04881972 -4.068542 -9.484271 -1.735417 -1.2248878 -10.24205 2.6170998 -3.6904068 -5.5812836 0.4644972 2.9444902 -5.633551 -6.0906405 4.066856 4.348355 -4.656277 -2.6353068 0.6118139 7.6782155 5.1710486 -5.667672 -0.52147895 -2.889509 -7.232895 -2.3470886 -3.197624 3.7759652 -5.9308596 -4.0997295 -1.9858832 -1.3148354 1.8686658 1.1182653 1.672345 -4.017104 0.6444487 8.354433 10.502463 -0.72285587 2.035949 5.5523753 -1.0345547 -0.7340251 -14.625702 -5.71455 -4.2845197 7.5601897 3.5109913 -6.73676 -6.4345055 -0.8343014 12.778827 1.1369563 3.513044 -0.710101 17.207722 2.786963 -1.9955128 -13.442955 6.442335 -3.0917625 -0.579308 11.254335	28-deoxonimbolide is a limonoid isolated from Azadirachta indica. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heteropentacyclic compound, a cyclic terpene ketone, an enone, a member of furans, a limonoid and a methyl ester.
74745	3.1897335 2.2274058 2.3971384 -1.618374 5.260469 0.19117482 -2.7451997 1.5419043 -4.4290805 2.830175 6.500698 -5.5489016 2.5241392 2.6023176 -0.3679772 -4.3086734 -1.2160888 1.0744338 -6.1410413 -0.09405363 -1.3016509 -2.866975 0.7608466 -3.5732079 -1.533503 2.2464836 -1.7303698 3.7226295 -3.2040272 -5.9043045 0.16442053 -4.5313764 -2.028783 2.2313766 3.589017 2.4489434 -0.35828492 7.7789254 -0.3353624 3.1945698 -2.1194806 -4.725874 -0.37137166 -1.9629855 -5.5203004 2.111449 1.3419622 -0.6449241 1.215137 0.76757723 2.967783 -0.2610361 3.0335207 1.46848 1.0370471 -3.2076945 1.222319 -1.8464763 -0.73575467 -2.7207406 -0.06466496 -5.5907226 1.8308711 6.7932525 4.298076 2.187257 -1.3730118 -3.4131203 1.6937373 -1.165992 -0.9986463 -2.1647973 -2.7931352 1.6779402 0.60746783 2.1172824 -1.3062468 3.5842843 0.5928533 0.7521783 -1.6529404 0.7903828 0.4171598 4.3916616 -0.9996757 0.3838831 3.0172062 0.34864023 6.3857346 -1.6491654 0.5753623 3.7421193 2.0365028 -1.5050478 -0.6599049 2.0055878 2.234823 1.320103 4.098482 2.9254377 1.8268594 2.5233502 -0.8557327 1.6637988 -5.4537435 3.9842882 2.1527712 -1.3330146 0.46975604 6.3935766 -3.8040342 0.9461585 -5.325585 -2.4710026 1.8975093 4.427087 -0.3449469 2.991951 2.0653315 3.4343781 6.652274 0.17976108 -2.8708117 -0.14873953 1.7274133 -9.861917 5.448946 4.743927 2.0748434 4.9250655 5.3733 -4.1951833 -3.9376922 3.489703 3.1047623 1.0089296 2.977471 1.4305905 6.5668464 1.2743285 -3.9646266 2.8748431 0.08424786 0.11380869 4.9962597 -5.090873 -0.8577849 4.8516603 -2.8013766 2.6584501 0.519113 -0.04633273 -5.4577394 1.4101808 -3.2675788 1.0584269 1.4178481 4.439132 7.555134 -1.0071528 -2.687477 2.6870437 -4.6040235 -3.3450909 5.3847466 -0.6024965 2.5076256 4.381216 -2.441654 4.2628675 5.475538 8.063475 -0.5759901 3.073673 -1.7138886 1.5506444 8.137337 2.5564525 -5.0531073 -6.787916 -0.523518 2.2998178 -2.612402 -2.089538 5.119604 0.56481224 -3.048845 1.77366 0.29964626 2.398891 2.1967278 7.8346925 -1.8247886 0.76091224 1.3670087 0.089144945 0.7042097 2.2848613 1.6559227 1.7399995 -0.46967825 -1.7660627 0.55422854 1.2803693 1.9109436 -0.83941424 -0.0050593987 -1.075606 0.37549567 2.3547726 -3.8840625 -0.9318093 2.8863761 -2.77277 -0.98005646 1.240706 -1.5420816 -0.3765282 2.5330598 -1.6355004 -2.023418 2.4710903 -2.4825602 1.1986102 -8.077312 -0.95107716 -4.210581 -1.9412981 0.2400386 0.40383 2.0264611 1.4128795 -0.24253711 -3.2034776 2.5367613 1.3508773 5.418172 -1.0036783 -4.4831953 0.00856708 -0.6801554 -0.37511796 2.7471638 -0.9292755 2.1207728 1.1324915 2.8268993 0.09972825 -2.4451363 2.5289125 1.386069 3.2187624 1.3604286 0.7353149 1.3403798 -1.5440114 2.302817 -0.80634606 -3.49948 -4.1805468 3.8514917 -0.88127273 -3.0807462 -4.108248 6.207541 1.3174127 0.30755162 -2.7284238 4.8095894 0.04685065 -0.0945421 -3.6658335 2.1831856 1.1347212 1.1821721 2.822326 -0.7753588 -0.00906378 3.6977897 -1.8057837 -0.40375686 -0.7900769 -2.2252905 0.44706726 4.5683966 2.86586 2.6805682 -2.0686855 1.3108677 1.8484519 4.357839 3.4776382 3.6400359 -3.2751293 4.22177 -5.1265063 -1.7753952 2.6492355 0.87830824 1.9653132	Tetrapropylammonium bromide is a quarternary ammonium bromide salt in which the cation has four propyl substituents around the central nitrogen. It has a role as a potassium channel blocker. It is a bromide salt and a quaternary ammonium salt. It contains a tetrapropylammonium.
8374	-1.4820323 3.0109606 -2.0350168 -1.5329046 0.4862889 -3.5128124 -3.7431736 1.5505447 -1.1915627 -0.38494432 1.75897 -2.178725 -0.47704726 1.579027 1.3751415 -0.3152091 1.1029536 0.09241439 -4.8393416 2.8083477 -2.5531147 -1.734946 0.71177346 -3.5471947 0.7174308 -0.9246275 -0.75651103 2.2820234 -0.26128468 -2.7463093 -1.3851635 -1.6729609 2.6227345 2.605025 -0.23338315 3.8089995 1.9821985 1.091535 0.33173063 0.859224 -2.5664012 1.1588011 1.5188017 -2.5638843 -2.0035796 -0.9176416 3.1510403 -1.9680425 -1.4872696 1.5746914 3.4859293 0.547729 2.0839355 1.9305266 -0.20882836 0.29540473 -2.0779922 -2.4247384 -2.496355 -0.1804536 0.378973 0.053614974 0.26550102 1.7882854 -1.7939696 2.2113285 0.20185128 1.6478012 -1.0845935 1.8002828 0.80360305 2.8916142 -1.070981 -0.6487904 -1.1408827 -0.8172965 -1.5189211 2.1116903 3.4224277 3.6531827 1.149224 -2.1764934 0.5567387 0.048177704 -0.9630548 -1.3392476 -0.5373102 -0.1617876 3.0484905 0.07518634 -0.27473867 -2.9315424 0.33989573 2.0913908 0.10730683 1.0097846 -0.58090085 -0.10807634 -4.3017864 -0.26860774 -0.43186712 -1.2351768 -3.032523 -1.6466777 1.7251086 0.23914106 -0.55343294 -1.4103547 0.4879134 0.22906256 -0.17632452 -2.8020363 -2.0738282 -1.7657539 2.016346 -1.6472366 2.1977746 1.8501891 -0.26654518 2.3415341 0.6339182 -1.7648176 -2.5580702 -1.0713027 2.7529159 -1.6099865 2.0922828 1.8991123 0.22848421 -0.2419658 2.326893 0.35246474 -4.345616 2.4377296 2.9388866 1.9738097 -1.0455801 -2.5267231 1.609049 2.3515766 -0.0004326906 -0.32337952 -0.76437 0.76211405 4.61868 -4.641702 -1.3600092 1.4983617 -2.8191843 0.7481503 3.7146077 -2.8370595 -4.662733 0.8724093 0.7439465 -0.047067665 3.1426105 -0.89129514 -0.355174 -3.4496427 -0.6676361 -1.0435989 -2.130928 -0.60470927 1.602099 -2.5440304 6.229437 1.9179751 -2.8044155 -1.5174664 -0.5304515 -0.79765904 4.0300198 -0.8841151 2.0403955 -1.7857757 2.642129 -0.36983877 -2.675338 -0.40062374 3.8214347 -0.33740556 -3.1351714 -0.55473363 2.29369 0.86573124 -4.057156 1.221021 -1.0084618 -0.18816021 3.9967577 -0.5261451 0.031951465 -1.274711 -3.3181536 -1.5312335 2.1718166 -0.8151547 -0.86155653 -0.9997358 -0.2884765 -4.2208714 0.8103761 2.0422194 -0.031512488 0.27130643 0.9935868 -1.4245166 3.264635 1.3820181 -1.6275584 3.7921875 1.2896003 0.53108346 3.6727643 -0.15802175 -2.5578861 -0.3138001 0.05138363 -1.490524 1.4458008 -2.898728 -3.7076159 -0.7047039 -3.1983967 0.2026774 1.9503827 -1.4141772 0.70054185 -1.5351782 1.8719836 4.78795 0.43849158 -0.29552582 -1.0071926 0.25082296 -0.5973267 0.0669089 -0.8606773 0.76101357 -0.51489705 -2.600083 -1.3651761 1.7951957 -1.3180193 -2.4797173 2.5022829 0.51394093 -3.1649463 0.5192581 1.7138113 2.5370705 1.2755814 -1.4873923 -2.4545188 -0.62645054 2.6422243 -1.6674783 1.2091997 -2.9685512 -0.8591696 -0.84932077 -2.4415648 1.3973671 -3.3484988 -1.668112 -0.48741025 0.4812721 0.589985 1.5443501 1.6050408 -0.98215944 1.4782292 4.8078146 4.7040205 -2.6923323 0.87641686 2.5163884 -1.537636 -0.41617656 -3.9526198 -2.7111783 -1.3686976 2.6945202 0.9069835 -0.54533637 2.474929 -0.81150436 1.3374044 -0.9981609 1.9211541 0.703088 2.0064843 -2.2013128 1.5893879 -1.4314042 1.3377261 1.0013201 0.6418998 2.4651227	2-chlorobenzoic acid is a monochlorobenzoic acid having the chloro group at the 2-position. It has a role as a plant hormone and a plant metabolite. It is a monochlorobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-chlorobenzoate.
22275672	0.4208899 1.5122278 0.38372952 -2.6957965 -1.614328 -2.6021795 -0.71240175 1.5766289 -1.2444433 1.0245606 1.3248022 -3.0305343 -0.3032928 -0.3041643 -1.2087291 -1.8421841 -0.47832334 -0.5076705 -3.0169494 0.7053009 -3.194783 -2.8672366 -1.5575961 -3.4506187 -1.1652303 1.6079037 1.2029138 2.852034 -1.287497 -2.8792617 -0.7802966 -2.7610977 -0.5053134 2.731475 2.3863704 1.8886452 -0.89182013 3.1118968 -1.121173 3.423332 -1.3546245 -1.7699811 0.1003578 -0.8968297 -3.119951 0.54376036 -0.14851733 0.6210928 -0.58733267 2.089529 2.7383997 0.56500465 1.9032005 2.2774198 1.6040816 -0.3309583 1.9383876 -0.58446836 -0.30904907 -1.0643846 -0.110598445 -3.2035694 1.1985692 3.0088494 0.14148659 0.23791185 1.8052567 -0.22643456 0.88957995 -0.6319097 0.9581337 2.0499632 -2.7634451 -0.017197236 -2.2000911 -0.70055425 -1.2940837 0.98832905 0.35398135 1.4631348 -1.9297271 -1.6875944 -0.57465714 1.3038238 1.0875072 -1.5079267 0.4772308 2.0757687 2.5753026 -0.5868495 -0.9145874 1.071189 0.2696756 0.30206975 -0.6004993 1.467961 0.31779864 0.22386363 -0.26441672 0.8079129 1.7044973 -0.22532712 -1.9401156 -1.7814834 -1.9903502 0.43324593 -1.1599616 0.14287466 0.183144 1.7234452 -1.7059355 -0.7551227 -2.8237493 -0.06177008 0.40814054 -0.3567456 0.32888946 0.7606472 1.1491809 2.2855752 2.6694884 0.42084485 -1.8582458 -0.18480352 -0.32762983 -2.7194908 2.4436076 3.403636 -0.80428123 0.5352895 3.5032032 -1.298797 -2.2108128 0.60130835 1.7400771 -0.4150127 0.21104595 0.3832695 5.4229445 -0.27956948 -1.5880821 -0.009716883 -0.6393522 2.7793615 3.0781598 -4.559344 -0.5996148 1.9525847 -1.2978953 0.78046155 0.060723126 -0.42014793 -3.9719918 0.88073254 -0.040653385 -0.014408908 2.460944 2.5000293 2.9882815 -0.5213527 -3.74181 1.2178769 -0.6189076 -2.9693897 1.1377437 -1.6883339 2.1847665 1.7508351 -1.528461 1.6509043 0.04790932 2.6660833 0.0683514 0.4050392 -0.7625655 -0.92408466 3.3888378 2.5843937 -2.0803173 -4.2606854 1.6649302 -0.1575562 -2.1433876 1.1639272 1.9512054 0.7481177 -1.6357895 1.4193509 1.2435312 3.1734376 2.0987813 4.2144938 -0.51785296 -0.682513 -1.2069196 0.28988206 1.3324332 2.018788 0.6871906 -0.51362 -2.1871428 0.27961463 1.3907067 2.5968835 0.008569919 -1.5714383 0.795776 0.3946854 1.1928133 1.0570064 -0.08492412 -0.43826738 -0.23187628 -1.5503204 0.80475926 -0.45901686 -2.4198678 -0.8883674 1.9798241 -0.1722467 -0.5012967 1.0331973 -1.4782178 2.0378702 -4.8436284 -0.1157088 -0.35210866 1.26761 -2.4300535 1.3259915 0.33525437 1.0202768 -1.984 -1.7575665 1.9650272 -0.5164704 2.9289227 -0.62116706 -0.724339 -0.31154883 0.15483387 0.50715345 0.33111805 -0.8336004 2.3855703 -0.4743368 -0.41588834 0.373246 -1.5724347 0.4421391 2.8782933 0.49295294 -0.7371162 1.5065571 -0.22276913 -0.6253013 2.7447438 -1.2215602 -0.74420154 -0.67553806 1.4183488 -1.9736177 0.13158102 -0.45291114 0.8477131 1.6915379 0.9311148 -1.130318 2.3507123 -1.6247345 -0.7875447 -0.444602 1.616329 1.8302808 2.353042 1.8130085 0.7603559 -0.5227146 -0.41230595 -1.2858331 -2.435217 0.40023863 -0.4804191 -0.42756885 3.0649037 0.14225847 -0.45065942 -0.18928632 2.0633895 0.56114215 4.0946226 1.1554921 2.6564794 -2.0118194 -0.68828845 -3.716101 -0.04133922 0.3782148 2.1329858 1.5961151	5-hydroxyhexanoate is an (omega-1)-hydroxy fatty acid that is the conjugate base of 5-hydroxyhexanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, a medium-chain fatty acid anion and a hydroxy saturated fatty acid anion. It is a conjugate base of a 5-hydroxyhexanoic acid.
139600847	-2.3308246 13.43101 4.1619515 -3.312222 -0.4913903 -32.464657 -0.061687246 -0.31781068 19.157333 7.6478195 1.925338 -6.71151 -14.519982 13.960094 8.558087 -5.089882 10.07138 -11.6412945 -43.45782 17.632166 -8.745581 -25.332512 -17.042223 -9.699745 -17.992819 1.3911451 1.6709374 17.150248 1.1700234 -11.09806 5.351354 -5.045804 1.4296432 15.446612 30.955711 -1.1327279 -9.774769 22.610931 2.4672072 -0.43572178 -15.466396 9.652507 -4.1492844 -3.022201 -6.2432613 -5.9157825 -3.4797616 10.498026 2.2012644 35.543995 13.903465 -7.1731877 16.852251 2.7614462 25.669138 -0.590214 -6.9323277 12.039542 -8.508521 -4.537912 3.9156857 -12.663327 0.8733439 16.372618 -10.510063 1.3062129 8.887454 4.3263874 3.3040168 -9.655671 -0.7091598 7.9472566 -19.944084 10.981127 -0.88687193 -10.04866 -32.59 21.628534 -0.108498454 9.682704 -21.242937 -9.728449 -6.896123 8.661348 9.907146 -6.132516 12.077614 2.8832016 19.420513 -8.173491 -4.9852433 2.001981 -0.37977138 5.5763755 -5.5559764 -9.629136 15.075868 3.108608 5.251959 -6.337929 17.42665 -3.4147234 -21.312702 -1.4406782 10.9070215 9.854902 -0.6132879 -6.9402394 1.7008716 12.480064 -12.216599 10.29035 0.87258506 -2.968255 25.205133 -14.294073 -5.252654 10.865279 18.263678 13.896259 15.46962 7.4540663 -16.049887 -6.0870357 10.071357 -39.914047 31.284424 14.482755 -18.475199 16.324207 5.0111375 1.7838671 -22.709087 30.793684 35.670788 9.583624 8.067674 -2.2877898 27.748837 24.875742 -15.751823 -1.2658187 0.38035277 6.556778 36.805305 -19.643446 -12.911517 29.264683 -23.966732 3.3268423 13.572563 8.377151 -16.797565 7.1705093 -2.107879 11.606115 30.850084 19.437769 36.449966 -8.77172 -34.552193 3.6124024 -13.5937605 -3.8560176 10.172143 -4.320392 47.355175 18.794786 -24.094692 2.6050484 17.735188 24.88484 10.239013 0.8959654 -6.915639 -2.1794746 22.376253 24.16039 -9.691707 -10.021233 -15.373032 4.3864746 -19.373743 -0.95550466 2.8870053 -5.4970794 -0.66267365 -8.782836 7.169089 0.80340534 11.671724 13.640953 5.398739 10.192625 4.9700203 7.8286443 5.701463 2.0186024 5.2012954 6.3444986 -2.6279554 -3.237779 10.337867 26.198847 9.313377 -2.4605854 -3.0816374 4.2583413 0.06682952 15.135888 0.39118376 -8.968328 -12.066207 -13.452643 -8.858449 15.100966 -3.4714658 -0.31472862 9.078756 -6.9870796 -4.35783 0.54297745 -2.6977491 15.855733 -12.255016 -13.864494 -17.333548 6.899748 7.682876 10.404052 2.8255873 8.179182 2.660497 -1.3071685 -2.839634 5.905647 21.27192 -2.1381373 -25.149015 -10.495429 -4.7174726 1.6503942 1.1349432 -3.5475245 13.511195 2.224291 4.16379 -10.977829 -4.768157 -5.1986012 6.220232 4.4186096 -10.389184 9.191431 9.0351715 12.479858 -1.1372213 -25.635376 -8.896417 7.2401137 -11.97213 -10.477643 2.3717337 -6.205795 4.7659583 -5.797715 6.932177 8.04883 16.158613 -4.6202316 -0.3576243 -3.299947 3.4977028 3.8526301 24.104303 18.498161 -5.0485587 -13.242597 12.026915 9.185889 -4.7187476 -6.70457 -0.16765277 2.6315215 16.421804 -14.243202 -6.0324874 -8.394926 19.417988 5.1247644 10.753235 -7.8302116 30.107702 -4.455815 7.485432 -28.133718 -4.8805876 -7.781472 11.0559635 8.376328	6-deoxy-alpha-L-Talp2,4Ac23Me-(1->3)-beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp2Ac-(1->3)-beta-D-GlcpO[CH2]5NH2 is a tetrasaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2,4-di-O-acetyl-6-deoxy-3-O-methyl-alpha-L-talosyl-(1->3)-beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl trisaccharide unit. It is a tetrasaccharide derivative and a glycoside.
41635	1.2504263 5.611348 0.5138203 -2.6769183 -0.51080865 -6.226493 1.426271 4.148209 -0.37358177 4.2067766 5.704346 -2.5376098 0.9889504 0.57415926 0.29943973 -3.6815035 4.687998 -0.042162504 -10.343504 4.7972374 -6.4959087 -6.7199507 -3.5849679 -6.2159634 -6.300628 1.2548242 4.257663 5.278512 -4.1858153 -3.5850236 -1.1648262 -0.058140174 1.9085758 8.138195 4.00265 6.0250883 3.2490246 5.2391596 -1.4618858 4.5582895 -4.2961326 1.1764896 -2.1414497 -4.0864644 -6.9538436 1.0026069 3.8665736 -0.42526114 -2.160732 2.562181 6.4813223 2.073033 3.267175 3.7440302 5.884873 1.2833995 2.435305 0.9950557 -1.3112832 -4.9876456 3.3422413 -4.724144 5.603163 6.773447 -1.1339637 -0.61541045 3.7592964 0.23201604 2.9580197 1.4903145 0.2221981 5.5553613 -7.6240716 3.9303386 0.38820332 0.4434588 -5.7269907 0.45506805 2.6898067 2.096806 -2.899439 -3.5682085 -1.357044 2.55041 1.6038826 -2.3632224 3.1685777 3.7473645 5.9200287 -1.4348692 -1.938234 -0.65211755 2.4430099 3.3828983 -1.1557868 1.7693311 5.772768 0.08078082 2.3420985 2.026546 4.5540943 3.0857193 -2.4100375 -2.4002218 -1.7997823 -1.148567 -3.6402032 1.3992633 2.7050054 7.7982235 -6.6349783 -3.86254 -4.738234 -0.98330796 1.5560448 -0.15555821 -1.2564178 0.507342 0.6648778 4.0282474 3.980721 -0.6334026 -6.6414623 -1.1405872 1.3157138 -6.081158 6.399497 5.5852537 -1.1714529 7.2463593 4.851598 -0.0657853 -5.9545236 4.3548765 7.18981 -0.83478904 1.5554378 1.3775022 11.000243 3.5892096 -3.08339 -2.6236088 1.5404906 5.8174787 8.928914 -11.184329 -2.9789667 6.7195554 -7.022396 2.006871 3.820459 -0.83645934 -7.207221 3.3187132 -1.9533427 2.1192565 6.0193434 6.9710965 8.181001 -3.7455688 -5.0141463 1.0504615 -5.9404106 -3.6117249 2.1638713 -2.5316281 8.72562 3.479597 -6.5700293 -0.9388902 2.4697564 6.748937 2.8868015 -1.020627 -0.36125648 -2.508916 11.626011 6.375072 -3.1423564 -2.7038672 2.7597122 -3.065612 -4.1602573 2.3772407 4.6318316 1.4114038 -0.7295517 -0.2674284 2.0826669 1.1998894 3.8161063 5.381419 2.9954646 -3.1273878 0.5012939 4.04206 4.4326 -0.032809913 -0.9547249 -0.7524698 -4.5697465 -2.125875 4.002437 4.7068877 -1.5613669 0.84554344 1.1637554 1.1860304 4.253394 4.5202026 3.258596 2.2640312 -0.37141168 -1.215719 2.523972 2.6567197 -4.897186 2.93857 6.6328754 1.4699626 -1.1202807 1.4463723 -2.4016294 4.388356 -5.7062774 -3.380899 -1.979164 4.827885 -1.3571591 0.4440572 0.32252 4.395159 -4.2404475 -1.8865242 0.2511678 0.45728382 4.5696144 -1.3900728 -0.9704642 -1.8827411 2.4605284 3.437513 0.62513065 -2.2238772 4.455562 -0.95454067 -0.37061882 -1.507372 -1.623074 0.9344331 5.8628006 3.0741568 0.26607975 1.060382 -2.9792485 0.72062904 3.2916472 -4.7018566 0.2181693 0.7726288 0.04918638 -3.4981365 -2.1311188 -2.0798256 1.8064506 -0.87083066 4.8673644 0.111988634 4.546236 -5.0993176 0.39357856 1.5893441 4.255985 -0.2228026 5.9127493 2.2808836 -3.9380298 -3.584327 -0.8278301 0.24928051 -1.6958838 -0.47677714 -3.8159738 0.28961796 5.4924054 -2.4716864 -0.55731463 -0.28658462 4.7619615 -0.5231796 6.8679013 -2.7915783 6.4341497 -1.9157119 -1.0181195 -7.2142687 -0.9378307 4.56508 5.32538 3.3146243	(R)-4'-phosphopantothenic acid is an amidoalkyl phosphate that is the 4-phosphate derivative of (R)-pantothenic acid. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a (R)-pantothenic acid. It is a conjugate acid of a (R)-4'-phosphopantothenate(1-).
5336	-2.3967855 4.612734 -3.118198 -2.6978502 3.8606896 -7.559371 -7.2146196 3.7948217 -3.5898666 3.3915377 5.3109627 -5.1163425 0.6432315 4.2976885 4.3175697 -3.3820477 -0.04551017 0.08902459 -8.759389 3.7629824 -5.844434 -1.0918902 -0.7742161 -4.164817 0.3952379 -1.465021 -0.7866843 4.218046 -3.536838 -4.2223563 -1.5859184 -0.19836509 1.8773652 4.2590313 -0.72025204 4.9140315 2.4108713 2.4150364 1.0178801 -1.1532289 -1.6307702 2.51748 2.702349 -0.38584405 -4.798438 -2.7951446 7.4765778 -4.047816 -2.3872206 3.5798914 5.135048 1.9524713 4.2523565 2.4426928 -2.653655 -0.015651807 -3.4208803 -3.0447059 -5.138487 -1.9907963 1.9135295 0.46358615 1.1780881 -0.5604577 -4.070428 2.4974742 -0.47589254 1.0404416 -1.5987321 3.5025723 0.99609673 1.164414 -2.3345087 0.43364382 -2.6270506 -0.094230294 -4.8618894 5.1291785 6.058105 7.678032 2.6889374 -3.15464 1.3823214 1.4314483 -3.0802696 -0.8497784 -0.106501505 -0.6883655 6.0354834 -1.188327 -2.1439497 -6.612903 -1.8000681 2.147379 0.5132718 1.0375112 2.3278117 -1.8768433 -6.0842304 0.9223867 -4.9988337 -1.1831547 -4.8492174 -0.56590176 3.4686298 0.074453786 0.019173138 -4.455061 2.2638657 1.7004943 -6.694638 -3.3500261 -2.637081 -3.6282754 5.4381623 -1.8954258 5.0003343 2.649168 -0.34395057 6.649517 2.2022908 -2.7755988 -5.529118 -2.8822541 7.663003 -3.1352458 6.4726133 2.70434 1.0284312 2.286867 5.244155 0.8583731 -4.355016 3.3265185 4.4933934 0.9542355 -1.1382161 -5.681935 0.9416562 4.451486 -0.93920314 -0.6705165 0.6768787 2.370197 9.078954 -4.28308 -2.7406263 3.1829946 -6.3655753 0.20552132 9.794454 -5.6473355 -6.275386 0.18187192 -1.7375752 -0.8769251 2.3717282 -1.0693315 1.2389065 -5.950904 0.7671994 -2.1121013 -6.1516356 -0.15213457 4.6701746 -3.4274924 8.751136 2.6747487 -2.7826314 -3.9918363 0.9395213 -3.2735386 6.6970162 -0.8300114 3.5209384 -2.623965 4.3067956 -0.18635172 -3.530328 -0.5667098 5.8875313 1.4758333 -2.3850565 -1.5225451 4.196685 2.8315108 -4.5254154 1.9028504 -1.1482259 -0.4633814 8.905074 -1.5861893 0.20579648 -1.439225 -4.3008447 -3.149265 2.1973422 -0.7077091 -0.6209929 -2.584609 0.3778929 -10.885781 2.728324 3.84028 0.8848166 3.727441 1.1001068 -1.6165862 7.8562546 4.476927 -2.4101546 7.527695 1.7225213 4.855647 3.945377 3.1594753 -1.7178276 2.920473 -2.8664043 -2.9514825 0.8369081 -10.17951 -7.22681 -1.9091635 -4.4951396 -0.5723512 5.9701643 -2.065198 3.0785031 -1.8416541 -0.25877798 9.717768 1.3915514 -1.2941458 -1.930449 1.8827654 -0.87819844 0.35827637 1.4389555 -0.7982116 0.74714917 -4.208364 -2.842698 0.47541827 -2.1120663 -1.8424172 5.465746 -2.0733352 -3.4709804 1.6191608 0.91801965 5.2966824 5.131214 -1.1255157 -5.489306 0.5326217 2.652557 -3.581987 0.35292307 -5.0049415 -0.45858106 -1.6489445 -3.4611237 5.092305 -3.996368 -2.7405655 -2.2816935 3.438399 -0.14816481 5.747526 1.6068889 -0.57973474 2.0387475 6.6265273 9.641144 -5.383213 3.5082204 3.2513812 1.6469566 -0.26303694 -5.045906 -6.5593576 -2.170849 7.2480397 4.4309816 -3.994745 5.62069 -1.1282406 3.3926563 -2.2276769 4.6118712 -0.47164387 4.566587 -2.597591 0.62634397 -3.3423648 0.46747822 2.214102 0.81219965 1.9961039	Sulfapyridine is a sulfonamide consisting of pyridine with a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a dermatologic drug, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyridines, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide.
3092268	2.0974047 9.157293 -3.175152 -5.6508074 1.4415305 -7.5824957 -10.045173 5.768271 -5.0891504 2.3188312 10.357899 -7.770104 -1.212572 5.6449003 2.4602625 -1.8866198 3.2663183 1.1367321 -8.323475 6.5499277 -9.152661 -2.3597753 -3.4962325 -7.83848 -0.7297181 -1.8033544 0.4802028 8.755987 -4.0869665 -4.900543 -2.415751 -2.5847933 2.7399387 6.4225464 0.54382724 5.8975224 2.926661 4.580768 0.012421943 0.8147979 -6.3818936 -0.7606912 5.4795556 -1.1488959 -3.1443548 0.19299152 10.203061 -7.688171 -5.844985 3.0836136 9.18515 1.7142255 4.1192255 4.10289 -2.1847024 1.6896362 -2.878051 -1.3888798 -8.440617 -0.45273188 4.9875355 0.17444344 -1.1371396 1.7738467 -2.7880263 5.427452 1.3405495 4.0934286 -0.4059301 2.525158 1.5576888 0.29644358 -0.5921953 -0.2566756 -2.8648067 -3.607337 -2.172802 9.291774 12.394065 9.017313 -1.242276 -8.098155 -1.4363489 3.8827505 1.7155038 -6.411567 -2.3830705 -0.48172438 11.464863 -1.5515594 -1.0391748 -6.183438 -3.9691489 5.153333 -3.3374827 5.777735 1.3934306 -4.059324 -9.405976 3.0189233 -3.1248786 -3.7543926 -8.9314575 -1.7431451 2.2285159 0.18448491 -2.7469187 -7.2495785 1.8716956 3.289473 -8.4412365 -3.692527 -0.9879347 -0.84652746 6.9808335 -4.5693026 0.75136125 1.9396471 1.1323682 9.518539 3.0885987 -3.2526746 -7.1056542 -6.1161885 10.372187 -5.5849514 9.366324 5.1657314 0.99284405 3.2485478 4.3415575 -2.1952195 -11.929905 9.019822 6.293027 3.587192 1.5696343 -8.758974 3.4596958 6.1868505 0.9128708 -2.183341 0.310048 4.204478 10.703481 -5.214108 -5.393296 9.758925 -4.2637076 0.5334738 7.9378676 -5.61317 -6.132094 -1.715936 -0.10250001 -1.4566609 4.66062 -1.554863 -0.05527329 -4.87897 -3.03444 -2.4293442 -11.521354 -1.0080498 2.0189657 -7.839249 13.212322 5.9464483 -7.500461 -7.263371 -0.98986405 -1.587693 9.221998 -4.3826156 4.927966 -2.225339 5.405576 2.7970662 -7.612813 0.9762614 7.969964 2.1761339 -6.4591665 0.80163133 4.014894 2.922845 -5.8474846 4.9116507 -2.621997 1.2667674 10.240388 1.2967917 2.9421701 -3.0499456 -10.376677 -3.1522138 4.080493 -1.8532233 -1.7708427 -0.90729135 0.44311547 -12.001218 4.5971303 5.977872 1.8033184 4.122974 2.9514368 -1.4655104 5.708056 8.808731 -3.418628 6.337513 0.3445697 4.6152864 7.7583265 -1.2518067 -2.5228686 -3.8551795 -5.1247077 -0.5370155 4.997201 -8.114076 -9.355249 -6.122455 -4.375691 -2.6427975 8.91987 -6.524483 2.1975534 -3.0263507 -1.0893366 9.661479 2.8353426 0.22794798 -0.18027806 3.5221655 -2.8899875 2.0361006 0.97205436 0.17003171 0.84368443 -8.303362 -7.405613 1.8768617 -4.5362883 -2.7088628 9.247019 1.4309723 -8.701339 2.5907564 4.1933656 9.133265 9.793818 -2.958199 -10.448107 -0.69520783 6.8432164 -5.8487844 2.6029446 -10.63416 -0.929762 -2.2750952 -3.086925 5.6864967 -8.052724 -4.3393016 -2.833078 2.5824192 4.8635945 7.757382 4.1176534 -1.5671105 3.3547885 12.87883 14.732899 -9.528991 2.0385585 2.2522275 -1.3840957 -2.5741549 -13.190111 -8.374316 -7.243674 7.3966074 6.521496 -5.03212 5.1932306 -3.08468 4.89806 -1.7339247 7.3370647 -0.18506604 7.039454 -4.648041 4.246092 -4.604495 1.5092367 0.6936124 0.67680335 5.106125	2-chloro-N-(2-nitrophenyl)-5-(1-piperidinylsulfonyl)benzamide is a member of the class of benzamides that is N-(2-nitrophenyl)benzamide substituted by a chloro group at position 2 and a piperidin-1-ylsulfonyl group at position 5. It is a member of benzamides, a C-nitro compound, a sulfonamide, a member of piperidines and a member of monochlorobenzenes.
146170778	5.534618 5.6373086 -3.372358 -0.66513544 -5.5359263 -1.5745965 -6.9746494 0.29714614 0.1604436 6.708422 4.233798 -3.5920508 -0.53295124 8.018441 2.3253162 -0.2507395 8.961647 0.15830615 -7.408215 7.227676 -5.8951554 -7.174634 -9.1358795 -1.8519927 -6.8227015 2.8540516 -0.8948557 9.704001 -1.4006829 -7.33049 2.0903945 -1.3872397 0.53693056 8.274699 10.694253 -0.53052074 1.254769 4.042404 -0.987311 0.25205275 -6.1665034 4.826653 10.745864 -2.3808692 -1.1581984 -2.3996327 3.196001 -2.5144093 -3.758813 2.9140525 6.725579 -4.754146 3.906814 0.03550598 0.9823208 5.722809 -1.2641032 3.0126069 -3.5022342 -0.33748913 6.0199823 -6.7997355 -1.8190314 12.354042 -3.4548495 -0.6220331 -0.071159266 4.4649734 0.68007594 -2.1353345 -3.241334 2.9187934 -4.5895324 -4.0549717 4.287982 -2.5588324 -0.5828297 10.395653 5.5309124 6.784058 -3.4089675 -2.507495 3.0910828 9.317732 3.1411345 -6.1193523 4.1273203 -4.4753523 12.842727 -6.22902 1.7052127 -1.3448666 -2.8087628 2.0145895 -3.0843036 7.23916 -2.317784 -1.8149416 -3.8474648 -1.791056 1.4137913 -9.276117 -7.8699684 0.48291624 7.7843614 2.1598046 -0.9772815 -5.465626 -7.2339616 7.638013 -1.5103647 1.6571358 1.113045 -1.74744 9.728724 -4.6835556 0.8917608 -0.05894646 6.745493 7.5343513 0.161668 1.6001995 -6.530196 -1.2623982 8.251348 -10.522733 11.856507 4.2097383 -1.1986521 8.951774 5.2484865 3.4713187 -14.790969 7.3919888 13.809505 2.0376248 5.621699 2.5152376 8.956323 8.782144 -1.6299281 -1.5060047 0.21439385 5.302601 2.9913733 -4.212804 -7.3005176 9.256943 -4.146044 2.2829704 -1.5460875 -0.012430489 -9.567102 2.2209957 1.0256494 -3.0764604 8.333665 5.8910522 5.1273537 -6.3849106 -6.253801 -1.5828604 -10.4558325 -1.7889949 -4.1144743 -6.1751122 12.685072 4.5590105 -7.089893 -1.8431985 -1.287726 1.0602508 4.348465 0.14884026 -1.621316 -0.5559144 -0.6814338 7.4342437 -0.27067196 4.0306425 -0.66701925 0.8600429 -6.1195445 0.4027761 6.329498 -2.8885887 -4.0777383 3.5475368 -0.09716108 1.6453121 9.248644 4.6711116 2.5408545 -2.580395 0.63898635 0.7839611 6.368887 -2.0821648 2.7117586 3.659247 4.7897067 -2.2005806 3.3036575 9.272403 2.3569384 4.6573215 5.394144 -4.322858 1.5777527 7.494246 2.398907 0.55174756 0.011906236 -2.871675 6.585022 2.033179 -0.45742384 -3.0527356 -0.59409195 0.93411374 6.407633 -8.6576395 -4.3585873 -0.6063948 -6.812142 -5.6213307 -2.825623 -1.7878504 0.3501143 2.6884203 -0.49151367 0.956077 5.536433 -2.2419364 1.5967562 2.0075076 3.6606553 3.21725 -1.4634858 -6.4669623 -2.2385879 -6.84369 -8.500447 2.9095066 -4.8776774 -5.118087 3.7096395 3.1090274 -6.5597477 -5.8266597 6.999245 3.0065937 2.5089533 3.4097586 1.3398798 6.4399486 5.6002293 -6.1579595 -0.0649669 -4.199086 -8.275012 2.0861008 -7.69591 -0.433771 -7.826627 -5.2620726 0.51878387 -3.5956054 6.1917257 3.231538 0.028584763 -0.039727956 -2.6014886 6.510315 8.362709 -5.241006 -1.0052027 -0.4992069 -5.406024 -5.3823686 -7.4530067 -4.113529 -1.9896861 4.7527747 2.9446952 -8.041651 -9.472367 -1.3232665 5.293752 2.4880908 2.0893984 -4.3538675 12.465653 -1.2878662 -1.320164 -12.207231 3.2207 -3.5818706 -0.92055386 6.3036613	Crambescidin 401 is an organic heteropentacyclic guanidine alkaloid isolated from the marine sponge Crambe crambe. It has a role as a marine metabolite. It is an organic heteropentacyclic compound, a spiro compound, a monocarboxylic acid, an alkaloid and a member of guanidines.
94196	-1.4953234 4.8436885 -0.33259746 -0.035713598 0.4857677 -9.468357 -0.03473571 2.9658492 7.092141 0.31277344 1.4982369 -5.821273 -2.5980272 9.206398 1.8227162 -1.1075357 3.7864208 -1.7996505 -14.3438015 6.2328277 -3.6880367 -7.487856 -5.2790504 -3.523067 -3.2869802 -0.73294866 0.10411205 4.3274565 -0.5559804 -4.469309 0.4337464 -0.83483905 3.4720309 4.2565336 7.771439 1.581354 -0.18375821 3.943291 -0.09519018 -1.1093471 -2.830733 1.2764897 -0.25644886 -1.7757316 -2.8040817 0.4375949 1.0957419 2.779853 1.1927346 6.3790708 4.981899 -1.4495387 3.2944355 2.578022 3.717974 -1.6077802 -2.763561 -0.837466 -2.797016 -1.2208829 -0.20572287 -1.80724 1.8202354 1.975797 -3.7167623 0.31081608 1.1162121 4.164465 -0.47315857 -1.5758314 2.099691 1.3968551 -3.4379416 1.2691845 -1.367252 -3.3190806 -6.2954473 6.6791005 2.5154562 3.2055588 -2.59945 -5.817854 0.3161004 2.841467 0.14114174 -1.2696826 5.379363 2.1333003 4.6921773 -4.141882 -1.1803646 -1.0222014 0.70914257 1.4215534 -1.1334513 -0.43338665 2.827142 1.1438253 -1.7420884 -1.0225228 1.2482631 -0.82895213 -8.665377 -0.50113374 6.2893333 0.5058584 1.5923002 0.6254624 0.029240519 2.6615758 -3.915533 -0.07690284 0.9967724 -1.3640995 7.1261387 -4.195055 -0.5048567 0.11774482 5.2989817 5.7732706 5.7173023 0.10724388 -9.001829 -2.8681827 4.633675 -7.6428227 8.6155815 3.8309186 -3.077078 5.3051744 2.2220118 1.3924497 -7.5322556 6.3378415 13.168436 2.6925542 4.381742 -0.56437415 8.00628 8.900505 -1.2560155 -1.7743454 2.7035203 3.9348795 12.16543 -2.2262645 -3.5586176 8.239206 -6.536533 0.14296576 6.4273143 1.1623801 -11.402235 0.87525606 -1.4235629 2.2089636 9.7005625 3.8069675 6.2800107 -4.1539917 -6.280477 0.19200547 -7.832703 -2.1512895 3.438105 -4.8246837 14.908877 3.7467828 -4.5836086 -2.3616827 2.2948773 2.4762123 5.9576335 -3.4941168 0.58183706 -0.7676046 5.936587 3.834019 0.5703278 3.518203 -2.6512413 -0.3487137 -4.3040605 -0.8983653 3.1834068 -4.5132666 -0.4041489 -1.6684141 0.6800266 -2.0312517 5.8345184 1.7247953 0.80233485 1.1748443 -3.0297277 4.7211003 1.2649994 -1.8541504 -1.2679254 0.27383965 0.75830686 -4.063342 2.8335183 5.601242 2.3515027 1.2756495 0.7652254 -3.0933213 2.18581 3.6390865 3.0819707 1.7462459 -2.576213 1.4819036 -0.11726621 3.0920646 -0.2763821 2.469168 0.24711871 -4.318314 -1.4814477 -5.7160616 -2.378375 1.9411967 -4.004992 -5.682134 -2.6130617 -2.3697643 1.8373643 -2.6846275 0.38688785 2.1867068 1.2397714 2.0776556 -3.6972828 -1.008474 4.45165 1.0905783 -3.2524126 -2.517973 -0.038090974 -5.407132 -4.803688 -0.8281539 3.9595392 0.08837553 2.2702599 -2.0992095 -1.6933304 -0.34323356 4.0623617 4.0228496 -1.0816759 2.4413571 1.0828345 3.6651466 0.51307684 -8.621493 -2.9379876 0.2834528 -2.651213 -3.572437 -1.9442242 2.0367544 -2.06475 -1.7539548 2.8558483 1.3486309 2.3158581 0.03369225 2.436155 0.70320547 0.39937118 2.0426362 7.2065067 5.1769676 2.2188783 -1.9385141 1.7529758 1.0929369 -1.746722 -3.2684839 -1.6220604 0.4848435 5.1252522 -5.4689703 -3.1306546 -2.0949264 6.2215204 1.8957294 0.38237715 -2.4002826 10.388503 -1.9471362 1.0892855 -5.9827046 -0.31614184 -2.1125565 2.639439 2.3542368	5-hydroxyuridine is a member of the class of uridines that is uridine in which the hydrogen at position 5 of the uracil ring is substituted by a hydroxy group. It is a member of uridines and an organic hydroxy compound.
11267350	-5.050412 4.0739007 -4.7317176 0.12343028 2.5722008 -6.9563303 -3.9735973 2.2561185 -4.2643538 2.4808629 1.9524083 -9.071229 2.1285033 6.8098917 2.222821 -0.31472573 1.068759 3.8896906 -8.59645 1.6330967 -5.305589 -4.5132866 -0.90227425 -9.137481 0.673355 2.2988257 -0.45641223 7.138614 -4.7738857 -3.0098543 -2.0832417 -3.45612 4.1213775 2.3777065 -0.08209512 3.3757167 -0.1428226 -1.3822075 -1.7473121 0.46722013 -0.01701276 1.2810049 0.3924016 -4.1682553 -4.1452537 -5.2270055 6.3338146 1.4392322 1.3164383 5.65056 3.8386736 0.15986791 2.07865 4.3257675 -2.856433 -1.2285461 -3.697039 -4.187694 -2.2919412 0.40003002 -4.6001315 1.8135747 -1.0873356 2.2224345 -0.84341276 -0.7796363 2.0309882 2.569552 -0.46198344 1.4108664 0.387895 3.443965 -1.77988 -0.6162121 0.2349669 -4.351127 -6.2688565 8.874737 6.9815536 6.173289 4.213506 -6.028757 2.6386693 2.1850505 -1.5059825 0.523297 3.9266102 -1.9705722 8.700885 -4.7087364 0.3274026 -7.227108 0.07798367 0.4740032 -1.1604394 2.6822822 0.7023395 0.4941875 -7.322591 -1.2754172 -3.0004475 -4.056882 -9.196981 -3.270842 10.718978 1.6685691 1.7585608 -4.860389 1.6382853 6.259016 -4.96543 -6.255625 -7.003304 -2.4933143 8.547339 -4.250032 6.309034 -0.9728742 2.647545 7.092326 1.7069411 -0.80642754 -9.347575 -4.0064926 10.765018 -8.68745 7.540581 6.63633 1.2383457 5.1030416 6.986363 -3.1821394 -6.4271803 2.321025 9.305388 4.380003 0.32871592 -3.9125605 4.4069104 5.4475794 -2.1345716 -1.9963624 0.68757594 7.1744614 11.895703 -4.584041 -0.8927125 2.5300045 -7.7625804 1.0015519 8.3799925 -3.7649536 -15.397221 0.6531366 -2.3484306 -0.33378372 8.687907 0.80455136 2.2374167 -8.864896 -2.2247882 1.2913511 -7.533176 -3.0898178 6.3784904 -3.212686 11.768564 5.0147386 -3.5574145 -7.244013 -1.6078296 2.6933398 7.9755783 -3.1868224 2.0560694 -5.8394785 4.1876435 3.1988568 -7.0526237 2.838462 5.606161 -1.7206424 -6.784067 -4.8616023 6.6498013 -3.7170672 -3.8701298 4.351185 1.691476 -0.5248034 8.788219 0.08256355 1.3192708 -1.9796641 -6.351965 1.9410676 3.034734 1.5772625 -0.75420743 -1.6335039 -0.4909584 -11.657847 3.8280804 4.6088023 1.094394 0.49607766 0.41046003 -3.9506958 3.6240911 2.304457 1.6376258 6.310596 4.1987853 -0.83086646 6.4587927 2.9073668 -2.2249646 1.9788057 -2.3337817 -4.141179 4.743838 -12.736057 -7.281548 -2.4508862 -10.110656 -1.7626479 6.3932967 -3.5156877 -1.728048 -4.611534 1.3479131 8.305055 2.3183515 -1.782623 -3.2116773 -0.6820777 0.46167243 0.98140097 2.534628 -0.57153594 2.0331035 -5.4314737 -3.3430016 1.3396107 0.10435492 -5.4884973 2.3360343 -0.88155967 -1.9138194 3.5563383 6.3446994 6.841114 -1.2737195 1.3644392 -6.2857447 1.7957674 5.3646665 -7.0399714 -1.2301257 -6.0502553 -1.9340931 -6.0404315 -9.217472 2.7162375 -8.995324 -1.0069997 -0.6480123 1.8735325 2.3849144 4.7377625 1.5428721 -3.1028466 -2.3964005 9.492729 9.349573 -5.7027607 4.031531 5.672843 -0.6140163 -3.216106 -11.041114 -8.688594 -6.925141 6.536127 7.303353 -5.414737 2.338769 0.6979734 9.788726 0.2157973 0.18243569 -2.4527354 9.3371105 -0.831713 1.2966871 -4.078863 5.9414854 -2.6996324 0.23987246 3.567511	Cyclo(L-tyrosyl-L-tyrosyl) is a cyclo(tyrosyl-tyrosyl) in which both stereocentres have L-configuration. Synthesized by Mycobacterium tuberculosis. It has a role as a metabolite.
86289532	8.508954 15.770292 6.387564 -13.120866 3.0199194 -11.606668 -10.125599 8.849163 -13.637859 11.67828 22.386444 -13.564551 6.7640657 -1.4271009 0.22759882 -8.394258 2.4542518 14.514353 -22.036142 1.6394389 -8.495577 -4.583593 -0.33013272 -22.819359 -9.955267 13.329257 0.8906511 22.18118 -12.4900465 -12.203756 0.77182823 -11.475512 -6.9726725 9.900492 23.25366 13.066423 -4.95342 25.547167 -2.611591 10.290788 -1.5284257 -20.889963 -4.7109723 -7.667748 -20.196152 3.446396 -0.8293008 5.2989354 -4.597468 9.808379 20.072912 8.801277 15.5658865 11.328426 9.698592 -16.668274 0.0011679754 -1.7809428 -1.8212137 -8.692091 -0.86143833 -21.404482 0.92671907 26.720486 10.604514 2.7062874 2.112844 -4.6450157 12.241508 -11.783077 3.7638862 -2.5158513 -10.885776 9.304495 -4.20568 6.312337 -7.561906 16.729027 6.464179 5.460108 -11.354294 -1.3482357 3.3367276 16.945969 2.8841264 -1.0678515 6.5154066 5.937301 26.011127 -14.897898 5.1594553 9.998302 15.471309 -6.0361633 -5.4447727 -2.2930622 4.6320477 -0.94389397 11.142256 12.004031 12.031963 9.066889 -11.189526 -2.8227136 -19.19766 9.879903 3.9649353 -0.84119225 9.871299 19.70812 -11.776615 5.187303 -21.35778 -4.947647 3.0203686 4.527329 -12.427551 8.645647 15.368521 17.626272 29.9596 3.7013385 -7.1188393 -0.14163342 15.347357 -39.21453 20.552094 27.682411 -2.0047374 20.39181 22.967703 -15.629986 -9.600916 9.240923 17.505129 -6.4244637 9.88211 3.6380472 26.959139 5.605627 -9.937834 0.91833574 3.2963705 9.91069 22.849121 -32.026653 -6.5579476 25.709848 -18.806625 0.7002033 4.141829 0.7797916 -19.09802 3.2019732 -7.6090093 7.403976 7.6576457 23.101639 32.145584 -4.4666066 -22.23348 8.470204 -10.3407545 -13.598475 19.534714 0.74424917 9.682107 20.16131 -12.28564 15.834213 8.8602915 18.891703 -2.70246 2.4689336 -3.4619036 -0.19290477 29.569738 7.5271215 -17.635656 -20.015026 1.0509323 6.0130777 -9.226183 -0.114866614 14.609236 7.6793394 -4.753432 -0.69934547 11.325757 15.6661415 4.2152486 28.90316 -2.2325065 -2.7140431 -0.04110448 6.8180685 7.2128334 11.270797 9.996018 5.6908665 -11.653695 0.3608246 7.5188627 5.308407 7.7884383 -11.3474865 0.97838473 -4.788266 3.1046681 1.1765478 -11.108989 -0.17481297 11.649101 -19.732151 0.62424004 -4.542974 -5.164955 -7.339932 20.05018 -7.6185 -8.558457 16.120588 -11.844148 9.156067 -36.66031 5.7578344 -14.730133 -3.0674574 -11.428365 12.929652 5.856559 6.7012844 -6.524163 -11.730547 5.516676 0.2362197 26.141462 -3.5266972 -13.256699 -4.5152683 -1.373029 -3.4840162 6.623427 -7.948009 5.7788305 8.296951 -0.3414327 -2.197619 -7.671874 22.493288 14.093512 0.0050264746 -0.44639617 2.3361626 7.2415257 -7.570731 15.062565 -15.601806 -15.569069 -9.218589 8.34937 -9.737854 -2.5151513 -10.480318 13.344818 0.37034228 6.4472375 -10.215587 17.33129 -6.721657 -11.280563 -4.4851837 3.2563293 1.8189335 2.5470872 27.754889 -4.570292 -7.88531 16.460112 -7.9148126 -8.55023 2.3353703 -11.6452675 -1.6281767 19.122446 12.182991 3.8279538 -9.637258 13.318072 12.567412 14.176605 5.608982 12.01032 -3.401274 11.865912 -9.025006 5.1361275 1.6228179 4.765343 8.370919	1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z-octadecenyl) and arachidonoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine.
114523	1.0456291 2.1454804 0.531244 -2.7389495 0.32531148 -0.26589698 -2.5544662 0.63694185 -2.4389937 0.89449966 3.8446605 -4.1065187 0.98665977 1.3956 -0.7064949 -1.3232166 -0.78740776 0.66852033 -4.1417437 0.6907133 -2.4488482 -0.8881186 0.20874561 -4.396897 -1.9899826 0.75912976 -0.9353643 4.9993677 -2.2462938 -2.8188329 1.0787334 -1.7855171 -1.7609756 2.7343864 3.3957691 1.6241732 -0.944528 4.2490396 -1.3633966 0.25361893 -1.0501707 -1.885902 -0.5180349 -2.5306895 -3.5364914 -0.82205254 0.47713616 -0.3752557 0.99102825 3.0291333 3.1053922 -0.20583889 1.679516 1.4225346 0.8488809 -2.3853366 1.245583 -1.6795378 -0.88294435 -1.6802701 -1.8525665 -4.8866873 1.451484 7.1176353 2.3150141 0.9894861 0.27364546 -2.1493304 1.4450624 0.5249268 -0.9914584 0.015985876 -2.5692463 1.6250235 -1.5550967 1.4405935 -1.75296 4.0783825 0.3237726 0.9840883 -1.9722196 0.5050061 0.18639602 1.8106383 -0.5949308 -0.76818126 1.3936038 1.0054667 7.2033863 -1.984407 -0.28421205 1.0134287 1.5587465 -0.17178492 0.23705825 1.5461925 1.2113831 -0.15428862 3.127003 1.7835555 1.7918882 0.75308645 -1.4823471 -0.86534286 -3.3793793 1.6980484 1.3292973 -0.72707176 -1.1137675 4.4107184 -2.5556679 -0.72787964 -4.494414 -0.48996502 0.4096449 0.362889 -0.25319678 2.1096966 1.5352713 3.0895557 3.9469652 0.81974 -2.2955792 0.25683427 1.3500997 -6.1633134 4.6287975 3.6493206 1.1728473 2.4579835 5.176021 -2.3222678 -3.495539 3.8444185 2.726287 0.56512445 0.6676554 1.9290553 5.1750264 0.741534 -2.7655287 1.6624423 -2.1863308 -0.0381684 3.4068449 -6.171343 -1.3743331 3.7322478 -2.5643213 1.7228448 0.20382744 0.55063474 -3.2200084 1.5456496 -0.88535887 0.7229137 1.8139101 4.186677 5.289392 -1.8147471 -3.6205158 -0.08407589 -3.306909 -3.3048453 1.8075811 -0.3513207 3.77437 3.309288 -2.7492309 2.894584 3.1724074 4.4049554 -0.26070687 0.95613307 -1.9229926 -1.1356956 5.230625 2.3872962 -4.050981 -5.084714 0.10497402 1.03378 -1.7855725 0.22073826 2.994305 1.7696829 -0.5072859 1.4464355 0.70650196 2.1269948 0.47972012 5.0481787 -0.7638295 -0.7065326 1.1063191 -1.2970619 -0.039313108 1.6887077 0.9724023 0.9562423 -1.7642871 0.13522561 0.6757026 2.01188 0.8965667 -0.6058357 0.03072434 -0.03359443 -0.42555493 1.4645483 -2.640298 -2.2895207 1.0409557 -2.3696609 -0.846795 1.2386589 -1.6638137 0.13551712 2.5008683 0.12373774 -0.87327784 0.6494938 -2.1573975 1.4120005 -6.68204 1.4359825 -1.5331801 -0.036782555 -1.4016494 1.0813011 1.6189833 1.6183158 -1.0815308 -2.7602189 1.3718197 0.6095626 4.2453985 0.089011505 -2.0864913 0.37126368 0.16362634 0.7032969 2.7359724 -0.53504527 1.3954659 0.25978687 1.5264792 -1.3725803 -1.7424736 0.9989033 1.0491769 -0.440323 1.2804533 -0.7544531 0.59641063 -1.1778643 1.1019236 -1.8262807 -1.3824002 -0.85049266 1.310683 0.087189496 -1.6268313 -1.4932439 4.019498 0.8546008 -0.374915 -1.3278856 1.9619888 0.14563876 -0.64333445 -3.2786617 1.4989846 0.43668336 3.4976664 2.4306722 -0.2981754 -2.0717268 2.271171 -1.2258556 -1.2737337 -1.0651693 -2.0659027 0.8647481 3.624108 1.8533976 1.2743771 -2.442468 1.3311626 1.2586414 2.664888 2.3298113 3.142193 -2.4212625 2.3584316 -3.884476 -0.36971262 0.7111864 -0.15907207 2.0390773	1-ethoxy-1-pentoxyethane is a dieter that is 1-pentoxyethane substituted by an ethoxy group at position 1. It has a role as a metabolite.
146170901	7.3659015 13.667957 6.3007226 -13.045484 2.6561208 -10.894936 -7.817831 10.42637 -9.773179 10.25434 17.382261 -12.215353 5.47872 -3.6165116 -1.1834279 -8.988082 1.9533228 13.067459 -19.717766 0.60873693 -9.048156 -5.5140758 -0.98373246 -21.659618 -8.526813 12.19825 0.92519933 19.912577 -12.320725 -12.04718 0.66196215 -10.897475 -5.1943264 10.46543 19.57001 11.308998 -5.5680943 24.794062 -2.778098 10.644998 -3.1608326 -17.107939 -3.5435798 -8.088924 -19.518536 2.6934304 -1.0468581 5.9895334 -4.0367026 9.950249 18.1832 6.879313 13.994083 10.631985 9.786449 -15.170186 0.7553681 -2.579137 -2.3967938 -7.6700225 -1.1824687 -19.347492 1.5059103 24.0904 9.2040205 2.6539934 1.9193274 -4.47014 12.130044 -7.1421494 2.024959 -0.7442673 -11.380319 9.3861265 -4.591043 4.0717196 -7.4687567 14.123459 5.381203 5.360048 -11.636022 -2.523258 1.5329173 13.769769 2.6915686 -0.7536149 7.2009563 7.466107 23.989998 -12.981113 4.4643593 10.337953 13.567927 -3.8920157 -4.191316 -2.287271 6.185604 -1.2938788 11.295693 10.731165 11.044807 8.8141775 -10.554254 -2.6858256 -18.074333 8.023622 3.8744917 -2.3339713 8.4512615 18.397713 -10.345533 5.2513475 -19.003147 -3.1499856 3.465401 3.4637756 -8.438411 6.703071 13.292929 16.226809 25.984598 3.8764684 -9.048473 -0.7480547 11.966049 -34.68735 18.683327 24.659925 0.050342575 18.1094 21.913132 -13.002502 -9.102497 9.466732 16.413404 -4.9414988 8.955588 4.9008145 26.559364 4.9577546 -10.421309 0.822331 0.99334896 9.622399 21.535059 -30.28277 -6.000285 23.65394 -18.484095 1.8205338 4.8094254 1.6381416 -17.502941 2.859122 -7.3056717 7.419257 10.245355 21.736338 30.496984 -4.3039417 -22.622822 6.7141685 -10.978969 -13.387714 16.79213 -0.8581271 11.047937 18.597584 -13.5871725 15.029189 10.022414 17.83743 -2.0805407 2.1948025 -4.2724013 -1.751421 27.775633 9.053653 -17.532764 -20.909626 2.0548131 4.679318 -8.87315 1.1692059 13.02768 7.633535 -3.809052 0.7395153 10.128758 14.939868 4.080121 27.747688 -2.6532116 -2.0268648 -1.164119 4.169269 6.2654686 11.499392 8.283165 4.891868 -13.86554 -0.7481948 7.70384 7.370781 5.564584 -10.565846 1.4237008 -1.2662334 2.788067 3.549131 -10.2168 -1.006435 9.539746 -18.334044 0.031444967 -3.2056706 -7.774446 -5.418909 20.205486 -5.9082966 -7.396697 14.355585 -11.813795 9.830315 -34.24082 4.343231 -12.126526 -0.60753524 -11.204372 11.708571 4.2988267 6.3059597 -8.073596 -11.089601 4.411497 1.1645362 24.905182 -3.0380063 -10.887991 -2.4720764 -0.638821 -2.611416 6.1557364 -7.2536645 6.060612 5.989587 0.92768025 -2.0606165 -7.03876 18.896809 13.130988 -0.98737615 -0.6953421 1.8065023 5.5319614 -6.081805 13.511758 -16.037771 -12.288641 -8.206 6.843677 -10.1440525 -1.8029044 -9.542144 13.15079 -0.14518008 3.2723699 -9.036555 15.431278 -7.125618 -10.102182 -4.3504057 4.5790267 2.116291 4.370791 24.690308 -5.4056077 -9.687181 13.892833 -6.5813866 -7.642067 0.5093106 -10.1713705 -3.1207507 17.852694 9.106953 3.7769647 -8.273899 12.857439 10.91199 15.508343 4.8292146 11.9274845 -3.4004254 10.452432 -10.452234 5.837249 1.2586797 5.8843737 9.339864	1-(10Z-heptadecenoyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 35:3 zwitterion in which the acyl groups at positions 1 and 2 are specified as 10Z-heptadecenoyl and linoleoyl respectively. It is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion and a phosphatidylethanolamine 35:3 zwitterion.
86290213	12.467461 26.98806 7.8880157 -18.7696 2.8350995 -20.439463 -11.819499 15.936035 -14.420632 15.831315 27.174332 -19.528797 8.41932 -3.8925662 -0.84798884 -11.320785 6.316462 19.651276 -35.738335 4.7155056 -13.795908 -9.883208 -1.1020038 -33.792942 -15.93599 17.305779 2.1284146 31.752438 -19.111084 -19.980911 1.6590263 -14.3478365 -9.038115 17.987833 31.937313 19.309296 -7.50281 38.455814 -5.5238223 14.933241 -4.673844 -21.628569 -7.390519 -13.770873 -31.564436 4.262865 -2.4179814 9.856993 -4.819333 16.630728 27.713451 13.337517 20.634678 17.749336 16.799452 -22.434704 1.2412177 -1.2411587 -3.959425 -14.799015 -1.9770999 -33.1768 5.77599 41.850174 12.825621 2.6536882 4.85505 -7.1407185 19.438948 -9.616239 4.324774 -0.39170077 -20.305494 16.48662 -6.6440353 7.369001 -12.626961 24.417555 10.009458 9.672997 -18.188643 -2.8665211 3.787273 22.997246 4.280664 -2.2583728 11.799205 11.62242 39.955982 -23.791203 5.6587687 13.185914 22.450752 -6.0903406 -4.2620893 -1.3867728 10.274379 -3.1983826 18.27097 17.27707 19.505863 13.02035 -18.325764 -5.2057467 -27.11764 11.944978 3.5213535 0.27065957 11.814974 28.931585 -15.272002 6.8528786 -31.34398 -6.9108863 4.535985 4.0106926 -16.605024 13.567599 21.183317 25.53815 39.40455 7.674285 -15.336306 -0.7458334 20.3402 -52.441204 29.969551 40.353436 -3.4030492 29.88823 34.10487 -18.832079 -16.681288 15.955714 30.24006 -10.276097 12.550462 8.157185 42.71657 8.856198 -16.820574 -0.33554462 0.032723457 15.123212 36.768837 -50.217148 -10.89483 37.775276 -30.201797 3.334301 9.000442 0.49069202 -30.145288 7.5413275 -12.766048 12.362776 17.277275 36.956013 49.722984 -8.99884 -36.533672 9.9870615 -18.663343 -20.449045 26.602247 -0.14339687 22.704172 28.312824 -19.469013 21.451336 14.683703 28.433973 -0.68716705 3.4281428 -8.075058 -0.9784268 46.030403 15.260681 -27.582294 -30.338057 1.4240075 5.671705 -15.998055 3.263115 23.639206 13.182097 -4.3746605 0.2695097 15.779679 22.178648 6.1294303 41.921585 -2.015677 -4.804365 2.531037 8.7934675 12.151169 16.953175 10.516507 6.093655 -19.328796 -1.1232812 12.937062 11.058963 10.800987 -16.170492 1.6569104 -4.161174 4.9070415 4.8005667 -11.769745 -0.05106324 15.233039 -26.831097 0.6535938 -3.309938 -11.491137 -7.8701954 33.431023 -11.274842 -13.300806 21.249512 -17.292229 16.89449 -55.95498 6.630902 -20.779236 2.291122 -16.303873 18.480835 9.378237 11.067238 -12.468981 -18.135225 5.9071484 0.34443226 39.10276 -4.922493 -20.587997 -8.463082 -2.5467343 -4.561301 10.2751255 -11.532064 12.55771 10.321577 -0.63462657 -5.5990467 -9.044921 29.880579 21.719618 0.17743382 -1.4503026 3.2044783 7.753003 -10.02137 22.010582 -24.92508 -21.406002 -10.832705 9.904451 -17.479328 -3.7827804 -14.795914 19.313234 -0.5554129 7.944567 -15.667018 24.24398 -13.763851 -13.39988 -6.7197037 4.2237515 0.9541286 8.607371 43.34671 -10.731664 -16.591532 23.699043 -9.824907 -12.526682 2.062043 -13.938683 -2.7694378 28.315699 12.8570795 6.4253683 -12.1423435 21.286407 16.384537 23.122828 3.5528781 21.90876 -6.466045 15.124734 -16.77063 8.02118 2.5336232 9.923955 15.413811	1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin is a 2-monolysocardiolipinin which the remaining phosphatidyl acyl groups at positions 1 and 1' are specified as linoleoyl while that at position 2' is specified as oleoyl. It derives from a linoleic acid and an oleic acid. It is a conjugate acid of a 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin(2-).
24779463	4.8340173 7.699841 2.647475 -6.9004364 6.0911994 -7.5267873 -2.5545447 7.3929095 -4.4378414 4.5511436 9.47572 -9.528039 1.2580501 0.77314913 -0.96655226 -6.1253676 -2.8654864 5.483419 -15.458949 1.1752981 -7.3014393 -7.837927 -1.7666316 -12.563201 -7.1152425 8.848259 -0.69616526 11.577058 -7.437746 -9.274554 0.15051667 -6.6901865 -2.8533185 6.736581 9.580539 8.131901 -4.7345195 19.324293 -2.5099554 7.1148677 -5.0091105 -7.709351 -3.3375196 -4.7843204 -13.435141 1.494534 0.95066506 1.9270686 -0.15242293 4.7075186 11.260263 1.8811364 8.75492 3.973885 9.058437 -9.409447 2.2370486 -1.6341614 -2.468896 -6.106318 -0.5847197 -13.545436 4.4367957 14.374146 5.797097 1.853325 1.2234361 -3.6664765 6.058711 -2.9472866 -0.7329027 0.41200596 -7.4879155 8.052819 -1.4047284 2.6657171 -6.6263695 7.0123005 2.1689777 5.006921 -7.33043 -2.1919823 -0.10687631 6.5029693 1.2910385 -1.1636057 7.8124256 6.3759236 16.146269 -5.49257 -0.3037644 6.5579443 7.7338586 -2.5485337 -2.18142 1.554148 6.349454 -0.9934628 7.973405 8.814796 7.8709 6.030901 -4.707953 -1.1753701 -13.089361 3.8765893 1.7371967 -2.3846598 5.5831785 13.743552 -8.102865 3.2310119 -12.258183 -1.5987048 6.247368 4.6336184 -2.7340388 3.8686125 6.9469028 9.298023 15.373978 2.8192883 -11.805886 -0.03371325 4.7515907 -22.949831 12.918625 15.924679 1.7523937 10.767046 13.108311 -8.218965 -6.7168427 6.096548 9.735845 0.09779796 6.522638 3.580791 18.317219 1.0819907 -8.361024 1.7343267 -0.61441135 5.6813025 17.01998 -18.353777 -2.7030277 15.97779 -11.150865 2.140821 6.4639626 0.9198055 -12.844339 2.3696702 -6.844925 6.8860583 7.3076553 15.188712 19.734991 -1.7926853 -11.597618 5.4109435 -9.575759 -9.396779 11.614529 -1.1806623 8.538972 12.152552 -7.121075 9.7854 9.526667 14.510884 0.34994316 1.3786783 -2.9866762 -1.3060527 21.535357 6.7961845 -11.795707 -15.542288 1.3945736 2.865962 -7.5738463 -3.3250935 9.017592 5.101749 -4.3970346 2.845515 4.682925 9.218008 6.2403827 17.869915 -2.6417036 -1.7073137 -0.7543062 0.36182195 1.1372645 8.299986 3.4995368 2.0735984 -10.303235 -2.6411095 4.2420053 4.7057495 5.1765504 -5.5614705 0.53749603 -0.22115293 2.1748521 3.8320487 -5.2226334 -2.3679097 3.6750257 -9.209367 -3.1613426 1.306655 -6.845655 1.4475871 13.897656 -3.811542 -4.187769 6.595119 -6.324588 4.4779477 -20.877588 -1.6340506 -6.9291 0.5323662 -4.676479 7.120696 3.124941 5.6511564 -6.1403384 -7.7680926 3.3800657 0.39134613 14.842698 -0.8200541 -7.3746257 -0.16668491 -0.07116221 -1.647927 5.209896 -5.649581 7.1953135 3.1065798 1.4738488 -1.5479308 -2.223428 7.897478 5.0172205 2.7666183 1.2365688 1.3076665 0.94997084 -2.2892346 5.968509 -9.917542 -7.401906 -5.5046787 4.4648805 -6.996903 -0.25108385 -7.803076 11.318665 -0.680096 0.9011262 -8.024381 8.87818 -4.792577 -5.9407024 -2.1327796 4.7717013 1.3703302 6.0060797 14.352517 -4.196061 -8.765038 8.044682 -4.3877425 -2.5007737 -3.9540348 -6.082145 -1.8347383 10.9933195 2.7725117 4.3994703 -2.262855 6.5146866 3.945984 11.883886 4.250715 8.887625 -3.4852266 7.2812963 -10.404881 0.29099593 3.6967854 6.271164 8.059161	1-heptadecanoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 17:0 in which the acyl group at position 1 is 1-heptadecanoyl and the hydroxy group at position 2 is unsubstituted. It derives from a heptadecanoic acid.
24896932	2.3796687 4.276118 -2.6698751 -2.9125116 -11.396725 -8.843652 -3.7314758 0.53581595 4.1337423 12.81629 7.731279 -6.0943847 -1.4804237 11.943323 4.297287 -1.8352667 17.903809 -2.3612552 -18.025911 3.8050253 -3.573308 -18.45127 -6.5983706 -3.8791351 -8.980022 -1.0489193 2.3363967 19.880096 -1.7805381 -10.3441 0.42052495 -2.501192 -1.1969146 11.209604 13.060904 2.4147973 -1.595882 9.394829 -4.081603 1.3955119 -4.081771 8.707068 12.244434 -9.2663 -6.3060703 -4.999851 1.8429179 1.7101936 -1.5410718 10.177516 11.828212 -6.3004394 9.977239 3.8695793 6.0825243 8.802972 -3.3201804 3.1003027 -2.8941233 -3.7108235 9.444692 -8.611347 -1.995845 16.016846 -7.0872254 -1.4596616 9.213498 4.4917417 5.697742 -2.258088 -5.005507 6.466624 -15.362483 2.2885635 3.083056 -5.049948 -8.767856 11.4039345 6.074755 7.4249783 -6.5027256 -2.201997 -0.14634125 10.579736 4.8599725 -7.6531487 5.1575418 -4.0391264 13.898686 -4.6029916 1.906349 0.72868955 0.28070152 3.7303467 -3.65724 5.8996677 6.553332 4.7653074 -3.7492435 -5.5797296 3.3341029 -9.326245 -9.454488 -1.3190864 5.190847 5.6368856 -6.492989 -9.350962 -2.1635854 12.840483 -10.013475 0.83949685 -4.657353 -4.6024117 7.371069 -4.8759265 1.4203595 2.5991416 7.144187 10.997596 2.5273907 2.0086079 -2.8207233 -3.4433198 8.352644 -17.166506 15.460483 8.507584 -4.4493904 14.478152 8.612768 0.13203128 -15.166357 7.4453926 15.192877 5.3909173 3.7736316 5.175362 15.659182 12.306862 -9.084891 -2.3031344 -3.8746095 6.945875 10.757341 -15.659773 -8.564966 7.6817803 -9.59011 -0.24863763 -2.6463094 -4.416023 -16.690292 6.538306 3.8821914 -1.8899963 8.895807 7.538825 13.623293 -7.5241 -11.85108 5.520889 -6.0096235 -7.360022 -8.148788 -1.5079234 17.279821 11.443648 -16.419806 -3.4995358 5.8207464 14.793004 2.2014475 4.61934 -3.301767 -7.766051 6.951253 14.216032 -5.4220777 0.06061849 1.6241695 1.3069909 -12.868684 -0.6487088 3.463127 -2.3581336 -12.125578 6.6467686 3.2836027 2.9856362 8.712581 8.71813 5.960248 -4.3070135 7.346962 2.2088907 12.14683 0.09557396 1.4971639 6.041891 -3.2337472 -3.6326308 4.583238 11.923923 0.120978594 3.2334995 7.275099 -1.7935139 6.17404 6.488035 2.082933 2.2545292 -2.5962312 -9.904506 5.770356 4.0447173 -3.9980989 -0.57176995 5.2905498 3.5056698 3.6340315 -3.302071 -7.6182404 3.7173915 -8.262701 -6.8628535 -2.9112551 5.838551 2.2321029 6.1517177 4.2376213 6.8021903 1.7749385 -5.923278 0.0649838 4.429072 6.3098197 -2.326111 -6.704009 -12.608594 -4.4721465 4.4351215 -4.4621644 0.514083 -4.175704 -3.6993818 0.37508434 3.9047105 -6.6967793 -6.445496 6.1039386 4.989028 -4.7968345 3.830734 -1.8140976 6.199975 5.106992 -5.5573807 1.2370565 0.9159776 -5.9764504 -1.9840982 -6.4910464 -3.2867274 -5.8549104 -2.5478616 3.3409095 -1.1150727 6.627612 -4.0057173 0.30952567 -5.1390204 -0.891062 12.6252165 8.548981 -1.6048307 -5.87486 2.061789 0.10340874 -5.702585 -17.990084 -2.3398051 -3.984265 2.6094275 2.5535405 -6.9357677 -8.07107 -1.2675508 12.969158 7.439928 9.841114 -2.0964236 18.904562 0.060287327 -4.179157 -17.880398 5.685814 -0.2772384 4.7459664 10.226752	6beta,16beta-diacetoxy-25-hydroxy-3,7-dioxy-29-nordammara-1,17(20)-dien-21-oic acid is a tetracyclic triterpenoid that is 29-nordammara-1,17(20)-diene substituted by acetoxy groups at positions 6 and 16, a carboxy group at position 21, a hydroxy group at position 25 and oxo groups at positions 3 and 7 respectively. It is isolated from the marine-derived fungal strain Aspergillus sydowii PFW1-13 and exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a tetracyclic triterpenoid, an acetate ester, a tertiary alcohol, an oxo monocarboxylic acid, a cyclic ketone, a 3-oxo-Delta(1) steroid and an alpha,beta-unsaturated monocarboxylic acid.
5962	-0.121944144 1.7905775 -1.396422 -2.0323942 1.3565671 -3.5101082 -0.6977131 2.9590745 -1.7101401 0.7858738 0.8203338 -4.6148963 -0.7081833 -1.2978556 -2.4048645 -0.94488573 -1.2742077 0.14947864 -4.9683948 1.4517231 -2.8196435 -2.852664 -1.844649 -3.955635 -0.55333525 2.3044739 -0.38204634 1.1573095 -1.8202473 -2.8067527 0.44781935 -1.0377077 1.3135971 2.7853694 1.9234085 1.9588438 -2.4005575 3.415188 0.13245915 3.360939 -1.1847203 -1.267443 -1.0863167 -0.26253694 -4.5010653 0.72805274 -1.469325 1.9565216 -1.2005106 2.621616 0.9563956 0.88850564 0.25716448 1.662014 1.2574401 -0.98582506 1.4373924 -0.41620976 0.17299303 -2.554842 -1.5601194 -2.5913234 3.667516 4.1229258 -1.3340954 1.8962522 1.2032528 1.3265218 -0.4960965 1.16361 0.92509973 1.6728863 -2.9001713 0.6685333 -1.8149302 -0.37064475 -0.96459407 1.769388 0.64651275 2.8194678 -3.6917539 -1.3576576 -0.37332165 3.0857463 1.6945391 -1.6328578 0.59916246 2.1659198 3.8005428 -0.5273211 -0.58008915 1.1619996 -0.45141515 1.188818 -1.0157012 0.31323195 -0.0048963577 -0.99650145 -0.12765822 2.2330706 2.0283256 2.092768 -1.4177209 -1.1681647 -1.284922 -0.3290221 0.30230847 0.76908976 0.19524619 1.7665792 -1.7304282 -0.24781752 -2.9740865 -0.22885704 0.81605625 -1.5463738 1.2721038 1.5113225 1.9952468 3.2560673 1.6749221 1.1504862 -4.1771693 -0.17066136 -0.043856196 -2.7768593 3.3957634 3.9908044 -0.58893824 0.45807612 4.5994806 -0.69417155 -1.2365524 2.3344011 3.2158663 -0.6060304 -0.31327388 0.9873584 6.1840563 -0.40161213 -1.2266957 0.45048952 0.94936717 2.603229 4.7189255 -4.8733864 -3.1246655 4.5639396 -3.514887 1.261337 2.0153728 -0.029779226 -2.1648629 1.2223812 -1.2381636 2.2174487 4.667891 3.1305258 3.3697133 -0.3990639 -3.0505736 0.15906042 -1.9827596 -2.672394 1.2173408 -2.2267294 4.782002 2.3914714 -0.9992634 0.79151946 0.27047223 2.1721797 0.9348685 -0.49439228 -0.25745094 -1.1826719 6.327351 2.4394224 -4.877054 -5.6510463 1.9302418 -1.1725428 -2.9776223 -0.6759966 4.0768523 2.8679123 -0.57133317 -1.0179517 2.5189857 2.204932 3.4306371 3.82524 0.37755492 -2.0566592 -1.7282892 1.5418141 -0.061507806 2.3017573 1.469861 -1.1272657 -3.5531552 -1.2775491 1.2876803 1.1579196 0.694182 -1.5701092 0.97277796 0.39620277 1.2566092 1.0467775 -0.19827722 0.69437695 0.37390435 -1.4717335 0.98137593 0.5760753 -2.7366133 -0.75889355 2.6143181 -0.5240679 -1.2283188 1.4728425 -1.788719 2.469436 -6.462338 -0.36193132 -3.357576 0.26798052 -2.9380336 2.554992 -0.29901254 2.3145976 -3.0481288 -1.2922201 0.51419425 1.3438075 3.3939857 -0.054041397 -0.38547748 -0.43313035 -0.14848405 -0.22156824 0.52962905 0.7494627 1.1592494 -1.3567451 -0.104854174 -1.0616052 -1.4300876 1.2773792 3.0439584 0.6235554 -1.1456856 1.7644002 -0.6699703 -0.08193849 2.6110096 -4.455855 -0.05208648 -0.07962328 0.20852087 -2.744495 -0.0969543 -0.8249538 2.6329107 -0.18487003 2.9146707 -0.23317926 2.7335231 -1.283643 -2.4229507 0.3943221 1.6610986 1.0504053 2.4641538 1.6649882 -1.0694653 -1.4583043 0.057821244 -1.1367327 -2.3607976 -2.1688688 -0.008265838 -0.65200037 3.8294702 -1.5339125 0.87984824 0.7552968 1.876689 0.11618219 4.4570704 -1.1092021 2.631868 -1.1927392 -0.1692043 -4.033536 1.245914 0.436756 1.5760803 2.3267756	L-lysine is an L-alpha-amino acid; the L-isomer of lysine. It has a role as a micronutrient, a nutraceutical, an anticonvulsant, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a lysine and a L-alpha-amino acid. It is a conjugate base of a L-lysinium(1+). It is a conjugate acid of a L-lysinate. It is an enantiomer of a D-lysine. It is a tautomer of a L-lysine zwitterion.
9548877	3.6725109 5.4880915 0.9220484 -6.063538 -0.24961555 -6.770883 -2.9086924 4.0729766 -6.243166 4.92586 7.1815796 -7.808863 2.9539897 1.4796119 0.7840751 -4.60922 2.3159723 4.308312 -10.437585 2.7077167 -4.3000994 -4.033256 -1.175879 -10.465131 -3.8366525 6.024578 3.193566 10.754495 -5.9139333 -5.8000584 -1.4343239 -3.8044043 -1.5439152 6.072582 8.746787 6.652927 -2.4132295 8.951326 -0.7799157 5.9364347 -0.77343935 -6.2633724 -0.077435404 -1.1802771 -8.462367 1.5818039 -1.6950973 1.7045325 -1.6191936 3.3872292 5.6157646 4.051273 4.392784 5.3092456 2.3193798 -4.5988693 -0.5780766 -0.015007198 1.8009412 -4.0840635 -0.18700679 -8.624914 -0.034028225 10.003397 3.331242 -0.25754076 0.8671536 -0.10703343 4.4739213 -5.5630107 3.7292895 -0.46317434 -5.555005 3.6051264 -1.5971662 0.522662 -4.3813095 6.377236 1.602605 3.119742 -5.0271115 -1.5963674 0.634265 8.177112 1.7445629 -1.5846289 -0.81629324 1.347139 9.257067 -4.6763964 2.7341602 4.30462 5.923441 -1.0062577 -0.38663107 0.14749196 -0.021368943 -0.5936764 2.130266 3.8379178 3.9694848 2.2639117 -5.3658366 -2.076655 -6.0362573 5.724445 -1.5018901 1.0208938 3.5175614 7.702121 -5.529278 2.081124 -9.022695 -3.1907167 -0.5820857 0.11076748 -3.511756 4.624985 4.829526 8.9708805 10.880402 1.9539912 -1.6506858 0.43464085 4.9648952 -14.477073 7.208285 9.614471 -2.482036 5.8286285 8.997151 -5.3167176 -3.6733987 2.6465974 6.389582 -4.3832307 2.2735288 2.4147725 12.299501 1.461138 -4.9750113 1.2219985 2.7819185 5.241942 9.001566 -13.127455 -4.934889 7.6171193 -6.1487436 0.18935378 0.4676656 -1.2323275 -7.5398993 2.8964753 -1.9426163 1.8002876 2.4408607 9.133747 12.904313 -0.78372747 -9.947827 4.6890473 -2.2972708 -5.812374 6.290452 0.11106631 5.1721344 8.75767 -3.9333358 5.159901 1.7310599 8.795845 -1.6430459 2.3820732 -2.865289 1.3091961 13.127327 4.5877976 -8.4535675 -8.314066 2.6435804 0.9544959 -6.7711577 0.12884024 6.3704906 4.656972 -4.6507936 -0.8793113 4.2351956 7.045271 3.8498425 11.19049 0.1281344 -2.8909495 1.0338149 4.361887 4.964265 4.4411526 5.941554 0.95729995 -3.0916026 0.9274822 2.5463593 1.876747 2.6568522 -5.3547745 1.0769563 -2.7056806 2.6214497 -0.8262829 -2.5105917 1.518533 4.447555 -8.596901 2.873303 -2.7008507 -3.499695 -4.1431165 7.0828977 -3.225915 -2.6705208 6.854772 -4.370493 4.7613554 -14.254438 2.3326902 -6.079472 1.6783503 -4.5932856 6.167406 2.7900882 2.0005603 -2.3019078 -4.341158 1.9946315 -1.0200099 8.191282 -2.2976637 -5.940338 -4.426298 -2.2586966 -2.0031633 1.4541609 -2.8993585 1.3536423 3.6668823 -0.2811622 -2.075646 -4.166992 6.355366 6.764971 0.79006076 -1.4276512 2.0520852 2.0431302 -3.609149 7.535671 -3.2073448 -7.006907 -3.7673965 3.0102804 -6.201255 -1.7640722 -2.993977 3.7273498 2.047946 5.5448866 -4.1206203 6.849095 -3.1388419 -4.9679303 -2.5192807 1.8094355 2.710235 0.49987695 9.841152 -2.0738425 -0.14400166 4.957018 -4.5148754 -6.613028 2.8484285 -2.910467 -0.5450281 7.425834 4.0153327 0.6552543 -1.3694513 7.228481 4.966088 6.781637 1.9376824 4.875563 -1.0390652 1.4908605 -4.195923 2.7530112 1.062577 4.819386 3.7673106	9(S)-HPODE is an HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (S configuration). It is an intermediate in the metabolic pathway for linoleic acid. It has a role as a plant metabolite, a human metabolite and a mouse metabolite. It derives from a (10E,12Z)-octadecadienoic acid. It is a conjugate acid of a 9(S)-HPODE(1-). It is an enantiomer of a 9(R)-HPODE.
91848182	-4.2592907 7.5861635 3.136589 -0.43454045 0.54301006 -22.969416 3.054767 -1.9943562 14.192165 4.707086 -1.300765 -5.1757693 -11.901377 9.06003 6.069844 -0.9713298 7.0828905 -10.466617 -28.85728 12.450646 -7.236603 -20.0164 -12.263257 -4.843896 -10.931071 3.4069316 2.1140153 7.0697765 2.846081 -8.240863 2.9658518 -1.7356728 3.196321 10.479277 20.59904 0.38800156 -5.544788 11.533502 2.0077307 0.33717328 -12.876972 5.1675444 -2.2488081 0.64697516 -3.5761185 -1.2684684 -1.0259789 6.5602765 -0.3210682 24.791767 8.281495 -3.4733272 11.884999 -0.037657708 19.221346 1.5099843 -5.0402102 12.117018 -3.8787785 -0.9645452 5.4688296 -8.153843 1.5125384 6.6273327 -7.6716237 0.57661134 5.4689183 5.8831115 -0.88249576 -9.683274 0.968234 4.836777 -14.219456 5.524406 0.4910638 -7.6917396 -20.648214 12.845608 -0.38225472 3.8156302 -13.369202 -8.241223 -5.9864836 4.1457505 6.364344 -3.4781008 9.853723 1.3554002 8.757354 -4.2217884 -2.999276 -0.3747325 -0.24860165 4.4975796 -2.744742 -4.0091796 10.296539 3.4412835 1.8332286 -5.1797237 11.4350395 -2.5667992 -15.367801 -0.36657348 12.368252 5.0155206 -1.9366322 0.59578294 1.0404879 5.9707284 -9.666122 6.91896 3.9224274 -2.0784123 16.658564 -11.544727 -3.4192803 6.7963886 12.1074915 8.136637 10.092862 3.4898372 -11.612006 -5.061831 7.2261295 -23.067383 19.9648 9.066041 -15.938649 9.886402 -0.47575432 5.0594845 -15.535272 19.171986 24.967867 4.9167776 5.5818224 -4.177207 17.846342 16.650711 -8.336614 -0.51991284 2.9655435 4.042124 24.031992 -7.479399 -9.304081 18.300491 -15.171147 1.5846716 9.764819 4.5499096 -11.3407755 5.6000953 -0.4572588 5.3298078 20.970623 9.818877 22.173218 -6.8546557 -21.168024 2.6453993 -9.320644 -0.5136187 6.219259 -2.6527956 31.685804 10.185924 -12.964878 -0.6680325 10.514415 14.382783 8.150674 -0.8039574 -3.5287752 0.7673075 13.7923 14.531482 -3.7853143 -1.785186 -12.833048 1.9269024 -12.269277 0.010553241 0.72560394 -5.0605555 2.0979524 -8.462131 3.2942004 -1.3670425 8.056042 6.4159765 3.861063 7.129124 2.6643698 6.9715214 2.0206273 1.3407989 2.8961804 2.220159 0.5549897 -1.638931 6.316571 15.754394 5.2839766 -0.47121215 -2.6226711 0.93683505 -0.2975142 8.200689 2.8683043 -3.25357 -8.654804 -4.249219 -6.2917447 10.211213 -1.4676421 0.8166072 4.3970838 -6.7392993 -2.0714982 -1.2347796 -0.7504356 10.417642 -4.6172853 -11.124092 -11.4104395 3.0575511 5.4687653 4.6347566 0.43904394 2.687931 3.035746 1.7739263 -3.5273278 1.373695 11.882565 -0.90367705 -15.649339 -7.836705 -4.5232043 -1.6499794 -2.399125 -2.218088 10.139598 2.8416908 2.7074254 -8.373213 -2.6043782 -4.618338 4.4292006 4.1603484 -7.4058576 8.842622 7.2883935 10.662447 0.62946814 -16.290861 -6.9482527 5.751677 -9.3608675 -5.030814 1.3940467 -1.3145176 1.923805 -3.175674 8.155227 5.629972 11.448124 -1.5205159 0.8682422 -0.92680013 1.640013 0.95184207 16.29763 15.082414 -2.2979176 -7.1989856 8.235884 7.8139763 -0.79631215 -3.6905956 3.4317997 1.5168893 10.227513 -9.872015 -7.1796064 -5.687784 14.049999 4.3269067 4.7637644 -8.083631 20.282698 -2.9443853 3.4682767 -17.455206 -3.0703282 -5.035928 8.389178 4.3124285	Alpha-L-Fucp-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-D-glcopyranose in which the hydroxy groups at positions 4 and 6 have each been converted into the corresponding alpha-L-fucopyranosyl derivative. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->6)-D-GlcpNAc.
71581111	9.572702 21.235422 7.16802 -11.563041 7.679368 -26.70389 -5.3817744 19.076626 2.2988327 14.522557 19.14842 -18.706497 -1.2624424 5.026758 3.9584506 -12.617528 3.0531578 1.864533 -34.904358 11.344337 -25.100225 -20.3879 -17.772018 -23.51017 -18.005032 12.105256 4.787066 20.383938 -11.429359 -17.566973 -0.3363192 -5.1081576 1.3947854 18.234268 21.859138 11.294549 0.31627494 25.63626 -2.2583747 10.000355 -14.905887 -6.4011 -3.9419208 -8.641563 -21.779474 1.4539741 6.1254573 1.696167 -4.354782 10.976351 25.756676 1.0571735 15.9638195 13.218568 20.89148 -9.494176 4.801017 -2.9471889 -8.400165 -12.812083 3.951837 -17.792313 10.131885 19.565737 1.4613793 -0.17910996 7.1733174 0.5150204 5.9225717 0.7083374 -0.15360104 5.4516687 -21.260086 10.669765 -3.3430781 2.4736476 -17.989023 9.419785 6.64748 6.3230486 -12.56606 -11.75174 -1.0212438 10.871097 3.7411373 -3.380064 15.283548 10.61505 22.356897 -10.950419 -1.939755 2.8449004 8.207722 2.0212548 -6.9296436 0.88359463 15.22066 -1.8148556 8.025308 8.409868 12.603161 11.935057 -12.949508 -2.220967 -7.23906 -0.5991802 0.9003494 -0.004739195 9.21293 26.300589 -21.149836 -1.7106149 -15.378905 -2.6114316 16.448528 -1.0325015 -3.4972491 2.1128507 17.832306 17.873934 25.463959 0.1221091 -29.627462 -1.2906258 13.122055 -29.912329 31.16385 21.79698 -0.6432582 22.351439 19.371613 -3.766291 -19.179817 20.192524 27.391087 0.3753667 10.589185 1.0545274 33.24351 13.11879 -5.0052752 -5.5067244 4.0402822 19.257359 32.53984 -30.016947 -6.780756 31.183311 -24.897339 3.6894007 16.182434 1.5317798 -25.509197 2.9856412 -7.9661384 6.707717 21.226486 25.536043 28.973219 -9.679967 -17.77939 4.004515 -23.361109 -15.075753 12.998378 -10.781311 29.724556 16.00885 -20.519089 3.1005535 8.604082 17.682007 9.457141 -6.8422446 -0.3695475 -7.7836185 30.907574 13.601038 -6.8057685 -15.057569 2.3480864 0.37370676 -9.912485 -1.7308369 15.4949665 3.180295 -3.8777728 -2.4794266 7.499164 5.5023894 15.252699 20.119972 -0.24168186 -3.6244762 -7.9690433 5.23857 2.4969459 0.49230587 -0.30969822 -1.384969 -12.924284 -10.934662 12.981809 18.874159 3.5859125 -0.99716175 3.2383661 -1.8077911 13.536682 13.987487 0.68044657 1.3756777 2.6910644 -0.94276553 -1.1934017 10.333609 -9.416774 6.1968765 17.564123 -2.6805654 -4.774093 -5.280417 -11.063767 9.742223 -27.114843 -9.926688 -6.7369776 0.07662525 -3.266351 3.192898 -1.9106499 14.332521 -8.893954 -8.591693 2.906127 1.7048236 23.918585 -4.365263 -3.8073277 -3.4640326 6.9847326 -2.020416 1.2873869 -8.486839 15.28822 1.244987 4.6691794 -7.8396926 -5.8611283 3.4077797 16.70229 6.7713556 5.0226817 1.8542745 -2.4572473 6.262775 7.611704 -23.456573 -8.139214 -5.5032196 0.053942814 -10.640249 -2.815098 -6.032375 10.344225 -3.8930864 5.8114247 -0.31333596 14.796457 -8.203532 -2.3405516 3.5915666 13.843244 0.5152328 22.993496 10.474607 -2.866398 -15.850849 4.9276924 0.81039184 0.035476618 -8.680499 -10.925904 -0.59028673 19.107988 -6.4625287 0.17821115 -7.417966 11.208625 -1.4406627 21.613676 2.2721028 18.164633 -7.176951 5.200501 -21.458984 -0.17516464 8.35373 8.912363 10.125222	2-hydroxypalmitoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxypalmitoyl-CoA. It is a conjugate base of a 2-hydroxyhexadecanoyl-CoA.
14213	1.3707774 2.0018635 1.2660259 -1.3615221 -2.7162075 -3.518464 0.75051373 1.6264641 -0.54604757 2.0899858 2.230747 -1.3279083 0.5773642 -2.0676236 -0.66556907 -2.3642511 -1.181886 -0.03487785 -1.2823491 1.0143118 -2.6246533 -3.4304953 -1.4175022 -1.720643 -1.3791933 0.7145846 1.5098819 1.1789938 -1.4873099 -2.436609 -2.7270408 -2.830513 0.5632995 0.90664315 0.9121829 1.7434971 -0.45259196 1.160772 0.45071205 5.2309103 -2.1173825 0.0069097877 0.4549206 0.26223388 -0.8543885 2.095768 0.9754503 -0.5310794 -2.9065802 -0.940758 4.2757883 0.09563355 1.6930873 2.3775036 2.742704 0.6389799 0.75647306 -1.1442174 -1.0553343 0.34006095 2.0734272 -0.8580854 -0.62280923 -0.9628986 -1.4836481 1.7341268 2.0057497 0.9303871 0.6022735 -0.7446019 2.3098938 1.4807372 -3.1774068 -1.5710211 -1.9502413 -2.115387 -2.146608 -1.5627675 0.09170046 0.6625853 -1.3087103 -3.5303557 -1.4223406 -0.3043586 1.1197435 -1.2002386 -1.0878932 2.7171276 -0.8074763 1.4702765 -0.12579623 0.8497594 -0.35069203 2.073052 -1.9308751 1.4626212 2.5058706 -1.2810467 -1.9401106 -0.8769717 1.5756558 -1.1291702 -1.8253613 -1.3280637 -1.7366104 -1.7273378 -1.0994078 -1.3793509 0.59739053 1.5421238 -0.6085489 -0.5635177 -0.9163177 0.83761555 1.455548 1.4732623 1.1574426 -1.2352105 0.7769519 0.5054067 2.1195514 -2.561239 -1.3158427 -1.7808758 -0.3964162 -0.80207425 2.420851 2.2982526 0.40920067 0.7366794 1.7470453 -0.17344457 -2.154871 0.8846897 1.2063981 1.2623305 1.4299495 -0.6242204 3.67775 0.20460677 0.4588707 -0.41410637 -0.97718793 2.192144 3.3570933 -2.5866191 0.2389422 1.7299101 2.2000241 0.23549622 0.05906403 0.057181254 -2.3257298 -2.069805 1.4129933 0.9028897 3.3854513 0.16850516 0.891825 0.7603183 -3.0704622 1.2677423 -0.7389722 -1.1586355 0.43599463 -3.959245 2.6445363 1.5269009 -2.7746224 0.47759843 0.51338124 1.2426305 0.7487794 0.48269612 0.95850605 -0.29474926 2.0052676 2.8764038 1.8174773 -2.1176996 2.2961316 -0.16105023 -2.195914 -0.23466551 -0.9031943 -1.297987 -2.8861463 1.5570848 1.282994 0.6875312 2.4727137 3.7348943 1.4548929 0.40394884 -3.1839585 1.0060917 2.1055515 0.33302122 -0.4772121 -0.99954695 -3.9150493 -1.3933923 1.3084247 3.3821206 -0.7134214 -0.53508496 2.42354 0.24490446 2.4439898 2.289903 -0.3726703 0.15504245 0.022053465 0.4223565 2.3892434 -1.211714 -2.5545003 -1.5675302 1.7139434 0.85258234 0.7262652 0.91611356 -2.3294768 1.6893336 -2.7114642 -0.8002891 0.8148592 0.4398637 -1.0164917 -0.34832397 0.6338112 2.2821727 -1.3323796 -0.33063787 1.1298836 -0.79967904 1.7309396 -1.7208737 0.046721037 -0.09769814 1.8964723 -0.30122998 -1.4464985 -0.4605518 1.3370497 -1.8927631 0.6760529 1.8764532 -0.87423617 -0.14424357 2.0638468 1.505903 -0.88993883 0.9916262 -1.0637423 0.35556564 1.2028254 -1.1504136 1.2635219 -0.91104037 1.3400284 -2.284947 0.41169918 -1.0951865 -0.8489855 0.4674103 0.1910213 1.0204769 1.7709197 -1.2272499 0.10203603 1.8282045 3.0349524 3.3958452 1.0133762 -0.47385925 2.0545769 -1.2795784 -1.4688271 -0.21953419 -0.6525552 0.20011924 -1.0602938 -1.5373601 1.6877123 -0.99525493 0.46120152 0.08428674 -0.02229878 0.38268244 5.0797696 -0.08008362 0.93738985 -1.6366721 0.11936383 -1.5531391 -0.94884247 0.35843313 3.4836106 0.26308748	Ammonium oxalate is an ammonium salt consisting of ammonium and oxalate ions in a 2:1 ratio. It is an ammonium salt and an oxalate salt. It contains an oxalate(2-).
5283546	-1.4093052 4.883508 -7.145314 -17.289364 -11.777452 -4.6912694 -9.752926 5.9629307 -5.8675976 12.993761 15.219531 -13.808968 13.398071 15.862131 8.344322 -14.047867 10.996295 2.2928529 -27.165295 -9.313953 3.612268 -10.410098 -5.657742 -18.096651 -7.4347024 -4.257867 4.416258 34.229412 -10.404657 -12.732327 -1.803989 -0.9555383 5.116373 6.3025937 17.258505 12.165899 -2.229434 9.131136 1.736003 -1.1732434 13.348502 -5.8885384 -1.2511704 -18.133745 -12.779491 1.809694 1.9446189 -0.11937371 -0.22003709 10.541504 15.382867 -8.017703 15.588231 19.60808 8.217344 -4.4429746 -6.212283 -8.529128 -2.6029568 -12.594121 6.9408107 -11.682001 -3.6275935 21.221539 -8.271296 5.075221 6.430671 -2.4141097 13.869271 2.4785218 10.788396 6.3375416 -20.937847 2.8599513 -6.6978507 0.015259698 -15.267915 10.629038 12.573146 -2.1067762 -12.254839 -1.677635 -4.3593736 10.312778 4.371384 0.53558767 0.80001557 -7.8030996 16.964725 -7.5414968 -5.3601627 6.382221 18.8497 2.0556147 -0.077502534 2.3568068 11.834378 2.4962287 6.930495 -2.3602269 4.1665816 -7.5641317 -17.368118 -9.674417 -6.2384477 9.769705 -0.014629725 -7.2822623 10.467825 7.971461 -7.8082366 3.4344504 -24.529427 -5.221376 -3.850433 -6.821538 -7.285303 5.6263967 10.959576 23.157328 18.504444 2.1070726 15.683361 7.017736 5.539803 -31.176014 18.808044 14.754723 -4.9572363 17.156092 13.914228 -5.555263 -19.742449 9.298941 21.051542 -2.4619272 -1.2424605 7.9537883 34.826027 22.197145 -16.685617 -0.85879624 -7.5894156 12.878681 12.9512415 -43.49139 -7.0677576 4.635799 -26.279114 3.6502688 -8.457291 -2.183206 -36.118023 14.542326 6.906183 -3.7173498 12.505551 21.783783 27.967922 -15.64698 -27.712973 9.772458 -4.7141905 -17.547522 9.72354 -3.3338306 4.657829 22.608786 -12.956093 3.774734 7.8661456 18.473864 -1.4564049 6.5806513 -11.393469 -6.9195533 22.740429 17.749851 -11.522818 -9.145806 2.195769 0.41205707 -15.517628 -4.3050156 15.662421 2.4813983 -14.233294 6.976773 1.3512285 4.8094954 0.16443422 23.690218 9.035933 -8.456365 1.0639056 1.9509704 14.257983 -1.5343386 5.9187045 8.810847 -1.2804594 -1.7876712 8.955822 10.921471 -2.9726686 -3.3260396 4.559792 -9.578239 7.489128 0.8784826 -11.547507 11.493232 3.0135055 -16.16551 10.051589 -5.329347 5.6807137 0.84932554 14.411789 -3.425519 1.0431151 13.568242 -13.509424 9.499265 -26.72531 10.221238 -1.1207669 2.7939656 -0.32531333 1.0598356 4.9330964 8.141506 -7.021299 -15.428758 7.845001 3.0485325 5.6655545 -10.9731655 -7.105059 -15.812625 -4.2897334 4.355423 -2.7307851 -8.203798 -5.1544104 5.134757 2.8478396 -0.7628479 -7.466653 14.651358 6.18727 -0.6380895 2.972471 1.7221823 3.0290344 -6.2094975 11.663599 -12.023266 -4.3604817 -7.527733 -4.035782 -23.7637 -11.62528 3.311579 -0.83333695 15.509715 8.162194 7.6244817 6.691618 -3.4271176 -8.395173 -6.7655144 9.249874 11.704725 1.6401473 11.877135 1.7867522 6.2532134 10.394002 -3.241644 -26.86644 16.578648 -16.196377 -0.2356014 15.568899 -4.070213 -1.2453555 -2.0500267 23.053856 13.539877 14.473942 8.716466 14.533078 3.4199274 -0.2900805 -14.141964 6.014261 8.503905 4.4979935 9.027891	Ubiquinone-8 is a ubiquinone whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus (common to all ubiquinones) and a side chain of eight isoprenoid units. It has a role as a biomarker.
11321969	-1.2920389 3.6530755 -0.5858705 -4.5269623 -3.6819685 -7.116122 -0.33451486 0.56348944 -2.1441376 -0.6152567 3.1831007 -6.0242147 0.20336929 -1.3441427 -1.3737569 -1.7510567 -1.9001163 -1.8562961 -7.250094 3.6386285 -5.6672125 -5.1041555 -1.6210717 -3.9375494 -3.8257375 0.94001186 2.2250977 2.2052138 -1.698836 -3.5106623 1.9120854 -2.5429447 -0.09364171 5.0930324 3.482311 4.164531 -1.7676772 1.7744201 -0.5225674 5.82615 -1.7863411 0.60729754 -2.934711 -1.6287812 -4.749012 0.08540524 0.80434185 1.7032886 -2.1752465 4.38115 4.8942566 2.1125069 -0.7666584 2.9798827 2.9371626 0.96494025 3.9502952 2.6941211 -0.06651486 -3.219572 -0.75694895 -4.8446836 4.9738235 4.70417 -4.2657633 2.430664 5.4554305 3.0564218 -1.619333 1.1364212 0.50670826 5.1850843 -4.964205 -2.0847375 -2.1384947 -0.39447546 -3.840221 0.45426518 0.80091065 5.4854374 -4.992727 -1.8936477 -1.6123332 4.455882 3.2641063 -4.205806 0.12236816 2.4059715 5.382048 -0.035573527 -1.7623492 -2.665508 -1.5979173 3.1418192 -0.7220907 3.8671322 0.5654577 1.0418439 -3.8017173 1.0998784 2.9398746 -0.17486963 -2.4185212 -2.7851717 1.513397 -3.4801393 -4.3086543 1.9670492 -1.9055387 1.914569 -2.0415087 -5.3875813 -4.102792 0.774318 1.9851787 -1.2136335 0.15726729 4.430989 2.166198 3.6476367 0.32512224 0.35162407 -3.9744527 0.26303494 1.9948754 -3.643418 6.756553 6.4833403 -2.2739081 -0.25805977 5.6361647 1.8389515 -4.6875963 2.6310277 5.4731913 -1.9686682 -2.1904895 0.1538093 8.484348 -0.452784 -1.0554533 -2.0153499 -0.60353017 3.4886734 5.8588977 -7.5459948 -1.3515737 2.4599047 -2.2350817 -0.88844156 0.23301508 -0.9443311 -5.5328946 3.379701 1.4005656 -0.17619498 4.296282 2.6026032 3.410129 -3.3239832 -3.701929 0.18754068 -1.0860413 -3.732175 1.0411927 -3.7677188 7.8391137 2.1766307 -1.7345301 -0.3078041 -2.7105799 4.9828243 1.7785717 0.6832902 -2.30744 -1.7519685 7.572603 6.8041 -5.7113166 -7.5702496 1.8179506 -1.7313766 -4.557522 2.6480153 4.304105 2.1273112 -1.3129114 0.8378738 3.3859024 3.7159698 3.9112072 3.762635 2.1569726 -4.3082767 0.39461815 -0.018965915 3.7178602 1.9291462 0.7294664 -1.5644339 -1.380836 0.61571705 1.5850872 2.8646655 -0.14111426 -0.8235207 3.723613 1.2703557 3.4069343 1.9313797 4.0220423 -0.8571775 -0.46731526 1.8762803 1.4419866 3.8622117 -3.852897 0.6894739 2.946349 0.46817517 -0.52140343 0.47806188 -1.9669378 2.2444043 -5.9586587 -0.06401339 -2.792955 2.45585 -4.435391 4.0193744 0.6384417 3.66779 -4.416641 -1.4374368 3.6053054 0.21384147 1.3622313 -0.29502562 -1.8424058 -1.0427246 -0.2895137 1.4381385 0.5770626 -0.32556978 2.7330053 -2.2934325 -2.3188655 -1.6827444 -3.7086265 0.2516771 4.9166417 1.3900055 -0.92654836 3.5299296 -1.5883871 0.39249328 3.093375 -1.1446482 1.782178 1.7895854 0.36695814 -3.342491 -1.3383536 1.4278086 0.914772 1.6659925 3.5490234 2.2334251 4.374082 -3.391344 0.50116 -0.8455357 -0.80414236 0.90290326 5.5309176 -0.004261298 -0.044277612 -0.20557545 -1.7182989 -0.9304073 -2.371814 0.9021801 0.74879956 3.4296267 4.9066186 -0.8743262 -1.1066298 2.2623527 2.4063246 -1.1561954 6.7474585 -2.3643045 4.107024 -5.4002633 -3.1525733 -6.362493 -2.2099473 -0.35927725 2.6996584 1.3567064	Thr-Thr is a dipeptide composed of two L-threonine units joined by a peptide linkage. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-threonine.
5461062	-0.1832774 2.0477936 0.3744979 -1.7074643 -2.6332545 -4.1254697 0.4333738 1.4100584 -0.44382435 0.47459835 1.691575 -2.153647 -0.021096818 -0.6792222 -1.0269579 -0.9157628 -0.99418473 -0.31259197 -3.1892831 1.5224518 -3.036497 -3.432928 -1.3723304 -2.7152836 -1.4498756 0.7337347 1.0672227 0.8470825 -0.98434037 -2.5574522 -1.06636 -2.3694718 0.604619 2.32549 1.2001857 2.1336188 -0.4816124 1.985668 0.03306517 4.176175 -2.3105717 0.28725797 0.050098203 -0.18656805 -1.9500858 1.1261911 0.3441552 0.8322363 -1.8092569 1.5530739 3.0821714 0.88502276 0.42851782 1.9534053 2.3702607 0.83963335 0.9463022 0.6544086 -0.47307953 -0.44603157 0.25622183 -1.5330304 0.8396604 1.4480306 -1.9057719 1.4655036 2.293972 0.13527353 0.6750221 0.16447845 1.9374309 2.4200797 -2.0800095 -0.8430829 -2.0247903 -1.2011454 -1.8363048 -0.41678107 -0.37926826 1.5747361 -2.032958 -2.823373 -0.6691508 0.7882161 1.2392253 -2.4512198 -1.2930208 2.6764002 0.6314957 1.1530298 -0.6565961 -0.6164598 -0.7646599 1.6932962 -1.056788 1.6981245 0.91433835 -0.955502 -2.1566565 -0.52348226 1.5665705 -0.6944628 -2.2190547 -2.319464 -0.70560104 -1.2545632 -1.8017762 0.24870123 -0.42555994 0.58788687 -0.41284096 -1.9924376 -1.1237148 0.072646044 1.196219 -0.4370796 0.5176283 0.68688124 1.361985 1.1372788 0.94554234 -0.29299843 -2.007079 -1.2844725 0.050281353 -0.8341268 2.8061473 3.5394604 -0.9542034 -0.15029892 1.7585486 0.95099175 -2.8030014 1.1226327 2.9080234 0.6268863 0.10350594 -0.42365623 4.847686 -0.34741938 -0.42046565 -0.09913302 -0.16451746 2.4364088 3.9548848 -3.162729 -0.76276606 1.5301853 0.33174416 0.7345711 -0.0012221485 -0.2243849 -2.98238 -0.29646826 1.1885186 0.7654229 3.6999238 0.9551402 1.6272033 -0.23286162 -3.0223968 0.90445644 0.017669305 -2.1163645 -0.053197045 -3.1947618 3.9888096 1.1369357 -1.9840974 0.55208683 -0.23377389 1.8862598 1.1406112 0.017100312 -0.10207631 -0.45993453 3.6888402 2.9195757 -0.88650525 -2.9555945 1.7574378 -1.213448 -3.4981647 1.3279644 0.75822675 0.106072515 -1.6630712 0.38184348 1.4582609 1.0655239 2.7907727 2.7763813 1.8094151 -1.005081 -1.4738858 0.73196733 1.9739966 0.88376814 -0.3575968 -1.4365005 -2.9186912 0.44996318 0.901145 2.1753004 -0.5226924 -0.59794486 1.6665059 0.4128658 2.0048685 1.7283913 0.84578764 -0.44798285 -0.22799954 0.33391684 2.3975732 0.17041188 -2.6938665 -1.078388 2.0383356 0.22615267 -0.12711531 1.1987466 -1.9223542 1.862163 -3.42948 -0.5813941 -0.78003067 1.6092873 -2.1058893 0.9884213 0.31282386 1.9776227 -1.9375286 -0.2793057 0.8794172 -0.7793748 1.3104745 -0.7751047 -1.2006634 -0.5115374 0.8162559 0.3289741 -0.931806 -0.14055459 1.6235001 -2.031625 -0.54154 0.53800464 -1.6592681 0.0021075606 3.02493 1.5234035 -1.2553258 2.0743408 -1.2246603 -0.1828669 1.800609 -1.4562935 0.664588 0.1209621 0.79292953 -2.0917056 0.3466285 -0.32332414 -0.8533615 0.6885977 1.59011 -0.15237194 2.070045 -2.0140789 0.17206043 0.77565366 1.2898474 2.6312816 2.827475 0.80492324 0.23777822 -1.4654974 -1.4936982 -0.5351269 -1.6392343 -0.33955705 -0.21001732 -0.13726047 2.5777833 -0.8818239 0.39256623 0.0460708 1.3755791 0.25161675 4.4683347 -1.1990062 2.5579498 -2.7341585 -1.1130852 -2.282193 -1.2892395 -0.55613273 3.2513847 1.0150433	Hydroxymalonate(1-) is a dicarboxylic acid monoanion and a hydroxymalonate. It derives from a malonate(1-). It is a conjugate base of a hydroxymalonic acid. It is a conjugate acid of a hydroxymalonate(2-).
122391253	0.43505523 2.1442783 0.24341816 -5.5098715 -8.8664055 -6.8291125 -3.0209444 6.004 0.6191469 13.057353 4.0250173 -3.3664348 4.5085297 5.039465 3.4070582 -5.149925 14.2807255 0.47654852 -16.438908 -1.6128056 -3.4748263 -10.601889 -3.2292109 -12.479946 -8.304933 -0.10843086 4.5685687 20.172121 -7.3961825 -7.3614254 -2.6785052 -2.1286538 4.1402535 8.571277 9.199997 6.8282075 2.729306 8.071096 -2.125697 5.7359915 0.33139977 -1.375321 3.719159 -8.1908455 -8.637713 -1.3001994 3.156346 0.8212677 -3.440683 8.517419 9.004633 -1.7111183 11.619787 6.0571146 6.601013 4.592617 -2.8581488 -1.9228516 -0.5276909 -6.2778335 7.403003 -12.847322 1.0870385 13.66417 -2.1503882 0.40336066 5.350524 2.1661444 7.385614 -0.36629215 1.3741308 5.9965897 -13.055444 6.3747787 -0.5521585 -0.5540015 -7.478699 7.298118 5.6955066 0.27008104 -5.175556 -0.25522283 1.6088595 5.589107 3.4563293 -2.5351064 5.8506427 2.6112702 12.044851 -3.5637615 -0.89494145 2.620922 7.2528644 2.9178867 -2.0245943 2.1748142 7.0155716 3.019577 2.0162961 -0.084983744 4.5894413 -0.60764086 -7.12286 -3.9218082 -1.5996163 3.388186 -1.6918075 2.01128 4.853133 9.388398 -6.1750164 0.59243953 -12.099939 -6.716375 -0.13455074 -2.057327 -4.04117 2.3069668 5.7509727 11.541856 7.0800824 0.7177025 0.031946488 -1.6820449 1.5899636 -16.661482 11.332772 10.611291 -2.2904005 14.343805 8.626442 -1.9048963 -11.028784 6.998062 13.51465 1.665338 1.5488704 5.9490557 19.478996 8.983695 -11.286954 -0.47248977 -0.43429172 8.678754 11.792625 -24.018282 -6.749356 7.341297 -13.988806 2.8767736 0.06419658 -5.7107024 -17.908411 8.660015 0.06710136 1.1826557 8.32351 12.565562 17.445824 -5.9360633 -12.903319 5.8733892 -5.719749 -10.768436 -1.1133382 -0.30908903 14.195861 12.003957 -11.376204 0.06712618 6.862096 12.114982 2.0161598 3.5926971 -3.1908183 -6.589959 14.929355 12.5765 -8.274651 -2.447273 4.005062 -3.90262 -11.663695 -0.25595462 6.709426 1.0172415 -7.2216296 5.0262694 1.3912799 3.2434752 6.152149 10.893915 4.861765 -1.822558 4.719656 5.965837 9.572568 -0.6443533 3.0197175 4.8071966 -6.350066 -4.8636174 4.98267 9.355366 -4.3057575 -2.0307524 4.2343125 -4.098381 5.218778 3.0713093 0.64201075 5.063667 1.5514095 -9.285015 4.1059904 0.8332417 -5.035427 0.58188784 10.996993 0.08323924 1.7995777 1.9427027 -7.477045 7.7986283 -16.15282 -1.5636287 -3.0878239 6.5191975 1.4158567 0.9085758 5.4570303 5.069841 -0.888083 -4.80465 0.56368566 1.9884225 8.512028 -3.3116493 -6.4274545 -8.929272 -1.7725692 3.4924006 -3.0226367 -3.127742 1.720151 0.63585055 1.2022874 -0.9806124 -7.1027083 1.7519442 7.247994 5.5111237 -1.2881587 3.994674 -1.6968421 -1.6203022 5.804236 -7.892214 -2.915038 0.1956507 -2.74631 -5.8319154 -3.2276435 -2.416397 0.5206273 0.9991491 5.2596426 -0.036456928 5.0823874 -2.127373 -2.586218 -1.9562005 3.8960826 8.284125 7.8288393 5.7088923 -6.148284 1.9338056 0.7676982 -1.0058584 -15.096395 4.4495516 -9.150793 -1.5331925 7.983932 -5.230636 -5.0413976 -3.4083965 12.91576 9.287689 11.28459 1.8571354 14.831025 -0.13924986 -1.0721477 -13.822296 6.5053535 6.095535 7.3535786 5.797906	Yanuthone J is a class I yanuthone that is yanuthone E in which the sesquiterpenoid double bond furthest from the epoxycyclohexenone ring has undergone formal addition of water to give the corresponding tertiary alcohol. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a tertiary alcohol, a dicarboxylic acid monoester, a secondary alcohol and a triol. It derives from a yanuthone E and a 3-hydroxy-3-methylglutaric acid.
71581131	10.364674 28.541788 6.212804 -14.892055 7.173594 -30.154175 -9.602759 18.527655 -7.7544966 21.561525 29.787792 -23.578848 4.112582 8.299273 6.8295507 -12.774088 10.69429 9.947411 -47.0344 14.97731 -21.410704 -18.507137 -17.023294 -31.489405 -22.00379 17.825354 5.6294847 32.181717 -14.38279 -20.171013 1.3645484 -7.7342186 -0.56528795 21.420313 35.44419 17.50797 -0.063011885 35.86161 -1.4430685 12.027312 -10.756047 -15.267214 -7.8276916 -9.693683 -32.018192 2.0564513 4.842464 3.8995736 -5.6377506 17.443457 31.654325 7.8598933 22.37918 19.561705 23.022276 -15.981215 0.99651015 -0.32594705 -6.472664 -18.62201 3.3153677 -27.394373 9.586303 35.180668 3.1989334 -0.19491172 5.78858 1.0910816 11.2703705 -8.424469 4.165944 2.3601363 -25.01075 14.87064 -1.8148856 7.1762137 -19.367212 20.822906 10.303696 8.52227 -15.548776 -8.407953 2.9396489 23.776976 5.2983184 -2.5701354 12.683911 6.5747085 32.686047 -22.928486 -0.07067226 5.7779217 20.035246 -1.1177412 -7.784587 -3.533073 13.54187 -1.4798397 11.222826 13.391026 17.379248 13.496407 -19.269958 -1.9876472 -14.344608 7.49844 3.0193288 2.9316297 15.34992 33.933018 -24.202578 2.6209805 -26.642454 -8.675185 13.18233 -1.048598 -12.009691 11.644855 22.902617 27.765623 37.714504 1.9549961 -25.333662 0.81936425 23.284998 -48.27552 39.919746 33.291126 -7.915294 34.394707 28.8783 -12.718307 -22.565367 22.994677 37.60661 -6.28019 15.605486 2.1293352 43.25595 19.009506 -8.456821 -4.1668234 9.147675 22.878918 40.963825 -44.77864 -14.212216 42.173466 -36.247444 2.9479566 17.57437 -2.4276524 -35.53507 8.114161 -14.793166 10.3559065 21.605469 34.749886 45.369427 -14.767571 -28.063595 8.273771 -26.903236 -18.07595 23.106977 -6.819626 33.05947 27.900684 -19.668262 7.60824 8.664424 22.32345 10.181815 -2.5472405 0.3683823 -4.236941 42.489845 12.918816 -17.078028 -15.585816 1.9366585 1.7240921 -12.206849 -1.9063163 26.977163 6.7240753 -6.405108 -6.4702435 10.631402 10.868631 17.57584 28.077837 1.7145618 -6.818371 -2.3067951 14.835994 8.114098 5.0100183 7.292765 2.3321643 -11.733477 -8.847895 16.309147 15.925883 8.341486 -8.359086 3.4085908 -9.294726 13.809707 8.980238 -2.5267398 7.1262317 12.281748 -12.144963 5.0168486 7.1104584 -8.232589 0.57299435 22.993093 -8.674549 -9.932 4.3129053 -16.830029 13.271633 -42.841846 -3.0772302 -17.396507 -1.4846579 -7.2443233 8.975061 4.3291717 14.531785 -11.292816 -12.766057 1.6861705 2.8119452 34.17337 -5.850024 -13.68459 -9.67436 2.001406 -4.4609246 2.6057298 -8.944006 12.333053 6.3613667 1.0103257 -10.582728 -9.842059 16.991594 25.753107 8.347143 3.138144 4.043102 3.1165693 0.633036 16.702084 -27.62205 -19.9775 -11.610293 1.7127047 -16.69682 -8.98164 -9.338229 11.795124 -3.088107 15.839619 -6.8131857 21.638803 -10.242707 -9.9240265 1.1208271 12.180864 0.8843589 17.570742 26.271393 -7.294522 -13.563896 13.617276 -6.2530165 -8.334657 -0.8178827 -13.782038 1.1129048 23.783178 1.7190665 2.372983 -11.207246 19.11447 6.562818 21.6499 -1.2248507 21.762444 -5.2559533 9.672429 -20.828243 5.091049 8.63019 9.325229 11.349169	(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA(4-).
25200539	1.219706 12.850963 1.3566562 -4.1893573 4.259334 -16.386974 -7.693404 9.168731 5.4371605 6.0740333 7.292018 -10.713933 -3.7944002 10.1844845 5.659914 -4.149176 2.6620753 -2.1946142 -19.816786 7.894371 -10.789139 -8.439061 -12.182847 -6.731925 -6.9444633 0.28282088 -2.130757 7.160734 -0.07830088 -10.67844 0.9946326 -0.22265053 3.775024 4.8584795 10.967825 2.598751 2.4986653 8.26237 3.5841308 -1.343082 -9.270342 3.043087 -0.8807148 -2.7820737 -6.7732167 -0.014138006 5.7015605 -0.56062627 -1.6451066 6.094632 12.671842 -2.6631002 6.794091 6.1107516 6.7281055 -3.530698 -1.2749591 -4.1860056 -7.695173 -4.2321477 1.8514551 -3.2254908 2.7175667 2.2163382 -5.491309 2.4283497 1.5028021 2.3984358 -0.4709728 1.959175 0.5497626 2.1774533 -9.483271 1.1755792 -3.5569475 1.023944 -10.505484 7.719612 4.2861104 6.313083 -1.9109129 -7.250016 1.2621334 4.235621 -1.4113528 -0.8987969 7.2494235 2.259926 6.8260193 -5.7665725 -3.3160539 -5.4840655 1.3535769 0.21376394 -3.4336236 -0.30286077 6.3442197 -1.2327429 -3.555917 -1.6539396 1.8629279 -0.4265017 -10.151333 -0.39501658 4.7647905 -1.7998519 3.6998773 -3.5159965 3.0503907 7.7345195 -7.389846 -1.8673787 -3.869308 -3.8894317 13.566326 -3.7566829 2.021604 1.3818452 10.861894 7.6723976 10.657245 -3.93831 -16.563488 -1.4088551 10.405212 -11.272174 17.97809 7.7164207 -2.3054597 7.422562 5.122231 2.9724445 -12.097712 11.402573 17.422197 4.239607 3.1512463 -6.0012355 11.382037 11.485397 1.4166088 -3.1824713 3.039449 7.671172 16.67496 -8.024825 -3.6783369 14.012648 -12.989905 1.4021602 12.848358 -1.7831502 -17.48196 -0.14238217 -2.217507 1.8732064 12.296584 6.620209 9.439757 -7.8064322 -5.462511 -1.2213787 -13.01669 -4.0239778 5.179032 -10.322489 22.303007 5.821875 -6.6933217 -2.913527 2.7523127 -1.5466096 12.242093 -5.57707 4.460634 -3.1688936 6.9111905 1.0216863 3.003447 1.4418038 1.8068328 0.26233804 -3.0621831 -4.5721636 7.9009447 -2.8648076 -3.8439085 -1.663421 -1.0737706 -3.6820698 13.739738 0.21423528 -0.4984851 -0.9250847 -7.2576675 1.1418226 -0.9070107 -4.2981887 -1.9527513 -2.6054664 -0.6567318 -8.404664 5.654642 10.903931 2.952787 3.2398913 2.8627653 -5.9204335 9.531642 8.678302 0.49806976 5.857399 -0.5345684 7.889212 1.1885617 7.636166 -0.12314129 5.29218 2.1813617 -4.1022444 0.43813884 -15.260354 -7.509415 1.392828 -8.489138 -6.6167803 1.5476991 -5.329315 3.500858 -5.7388225 -1.6305025 9.554861 0.091799796 -0.9516264 -1.5490799 1.4260008 6.908138 -1.9536924 -0.61692005 -2.5527263 1.9226633 -7.4315968 -5.8288674 -1.0706025 5.347008 -2.0644708 3.3949378 -2.869394 -3.2392373 -1.9106328 6.263188 7.0322323 5.32247 -0.58680785 -1.2017783 7.2660146 0.7938119 -13.558616 -2.5794692 -5.3273215 -4.0591474 -3.526043 -1.9124672 3.831129 -1.8667997 -3.2169495 -0.02372612 4.329205 1.9559557 2.6342316 2.7275345 4.4115324 7.619413 3.082586 16.365158 -0.5243554 6.0845184 -3.381005 -0.6468706 3.2219121 0.10936787 -8.371311 -2.9995532 2.03957 5.6961555 -8.792167 1.3637803 -6.4149656 3.5726397 -4.784441 7.3555007 0.055344842 9.522596 -5.2189736 2.7118943 -8.174207 -2.0319564 2.7133775 0.45848745 4.1840434	N-adenylylanthranilate is dianion of N-adenylylanthranilic acid arising from deprotonation of the carboxy and phosphoramidate OH groups; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organic phosphoramidate anion. It is a conjugate base of a N-adenylylanthranilic acid.
6197	1.003446 6.3153887 -4.488554 0.09932864 -3.7987404 -2.9117026 -3.8982012 1.0931649 1.8533299 2.4315114 0.061531782 -2.3443658 -1.7010808 9.04948 -1.8778415 1.1833594 5.7114205 1.5533127 -9.52147 3.6985254 -5.176335 -5.8452516 -4.971634 -1.4817139 -4.4042306 0.54346627 -0.2508294 7.1803923 -1.5857261 -3.6454911 1.3801718 -2.0304499 1.0574515 5.333431 8.04636 0.014452308 -2.1738284 1.9711506 -5.2715726 -1.2904242 -1.9937133 1.9325275 2.5107892 -2.2884822 -2.6830125 -4.5600133 1.2096925 1.4677854 -0.08797139 4.0749474 4.4226294 -3.2915092 3.8467684 1.1543534 0.51400113 1.6705754 -0.40703735 0.5135924 -2.4360516 -0.14706336 1.007866 -0.056763157 -1.246814 6.0339966 -2.3753452 -1.6219399 3.528177 6.186487 1.133492 -1.4956526 -1.9450406 4.3232517 -4.022694 -1.8248817 2.5149286 -4.226547 -4.73502 6.511092 4.596189 5.894148 -3.895244 -2.717853 1.8173628 5.9892416 1.6885916 -4.45582 4.009141 -3.08326 9.63298 -6.3110323 -0.6085085 0.17357124 -1.7007836 0.96236396 -4.807859 4.612644 -1.1266279 0.8661714 -0.7647467 -1.8934383 0.89081234 -5.159159 -6.746005 -1.3913033 7.644337 1.7430006 -2.4608822 -3.3380053 -4.16017 5.9974437 -4.6630297 -3.190373 0.5643658 -1.1448691 6.1246557 -3.6194267 0.6663003 -0.0805105 5.3640294 3.047267 1.2311908 1.0928385 -7.17158 -2.0258212 6.533113 -7.714091 10.963395 3.4687629 -2.0212352 5.7791715 5.013739 0.010835737 -7.509869 4.561699 10.238771 0.084485754 4.8295407 3.1703045 4.063152 8.268377 -1.3208518 -2.1795964 -1.4335421 4.779198 3.5119765 -0.022847176 -3.590654 6.7426395 -4.7005982 -0.6350449 0.19380024 1.089752 -9.969187 0.6062048 0.39862224 -4.14075 8.424668 2.165461 3.1485415 -4.6838965 -5.826777 2.1702187 -7.644733 -1.646307 -1.6189609 -3.1789284 8.356258 3.8670945 -4.813925 -3.3095438 -1.3633324 4.6991725 1.9955673 -1.7012508 -2.228911 -2.9639807 1.4747607 7.1366773 0.011966839 3.0683033 -0.97576034 0.45771146 -4.5283623 -0.059429526 2.71153 -4.5866776 -0.60931915 1.737915 3.311452 1.6904199 4.089105 5.518652 2.8231902 -1.9739091 -0.7820948 2.7527575 3.012002 -0.12689069 0.085442975 2.8198047 1.4514568 -2.7355268 3.7585404 6.1615047 3.2982347 3.8431144 0.29016975 -3.4500244 0.9612735 1.7645922 4.723654 0.33061466 0.88558185 -0.75645745 2.1742542 2.9856772 1.237027 -1.8030336 -3.1388924 -0.78971756 2.2749324 -6.0535793 -1.0810506 0.01665458 -4.6870847 -5.5724545 -2.0020304 -2.4301076 -2.1274037 -0.6506232 0.05349128 -0.07025048 3.7104998 0.18812001 0.23764256 0.47619066 3.2175877 0.77900165 -0.24862808 -4.3811965 -2.2231224 -5.3215523 -3.7091196 0.019288342 1.0927018 -1.5706378 2.2580132 1.7720824 0.5223824 -3.7862942 6.4394755 2.4442272 -1.6468825 3.1405573 -0.66904163 2.4745626 5.4301763 -6.3665466 -0.36544782 0.09891933 -3.21376 -0.9053114 -5.953298 -0.025649287 -5.8691654 -2.02148 1.2786522 -1.8532219 4.8989334 0.42190808 1.360281 -2.5862174 -2.4809697 2.50268 4.3973002 -0.59108645 0.57189703 -1.7755995 -1.4777623 -3.67728 -8.059855 -3.9134202 -1.7270064 3.6626694 3.2738254 -6.7043433 -7.0708303 0.5188279 7.67998 2.3991907 -1.2437351 -3.890204 9.671651 -2.5742707 -1.9125718 -6.9073052 2.0111952 -3.866332 -0.1749214 4.4250655	Cycloheximide is a dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus. It has a role as a bacterial metabolite, a protein synthesis inhibitor, a neuroprotective agent and an anticoronaviral agent. It is a member of piperidones, a piperidine antibiotic, an antibiotic fungicide, a dicarboximide, a secondary alcohol and a cyclic ketone. It derives from a piperidine-2,6-dione.
59385581	5.7337523 10.372039 0.6428378 -6.6455064 -2.954327 -9.63346 -6.653788 2.2543423 -10.233444 7.2979665 12.940317 -8.338565 5.109443 5.438754 3.2474482 -4.9321456 6.3910975 4.4073052 -15.001753 6.257237 -3.359141 -4.6565843 -1.5976765 -9.508756 -7.1347723 5.0058513 6.181525 13.973199 -6.514624 -6.876197 -1.7399926 -4.762958 -4.791527 5.8716955 14.823085 8.592109 0.35445213 6.2186103 0.3146509 4.914539 1.5724424 -6.5058317 -0.9206015 -0.005006194 -8.346 3.4698656 -0.93648064 1.1091198 -3.351936 2.5251594 7.655592 6.2962203 4.8941674 5.929411 0.78931844 -3.5953927 -2.7911477 2.2887323 1.9361205 -5.704742 1.1465175 -9.176442 -0.7364661 10.496928 1.6171994 -0.09071121 3.632272 1.0436369 5.071051 -10.63014 7.313778 -0.027494103 -6.7038803 1.1433668 -1.7528721 2.4943142 -7.384504 8.637328 3.2326033 5.540219 -4.4948044 0.24965869 1.9243822 11.693839 2.3821182 -3.2316267 -4.2743254 -1.1902132 10.205238 -5.542441 3.4424112 1.9698691 7.1795115 -1.9633521 -1.828542 1.9606513 -1.9183922 0.1790686 -1.7020643 2.182436 4.595667 -0.15258844 -6.6816363 -3.5536146 -5.0666924 6.3351617 -4.2609253 2.428888 3.827828 6.961485 -6.4943714 -1.8439342 -11.933516 -5.6761193 -1.3091353 1.3509829 -8.437145 8.317188 5.721345 10.361489 13.392757 -0.049263105 3.398363 2.285615 9.273764 -17.932018 10.00962 12.163625 -6.450479 7.7612677 9.388511 -5.0518737 -4.640832 2.4559617 8.364408 -7.196702 1.5183592 0.5652421 12.689715 3.7246394 -2.6948516 0.59145 4.571124 5.9126577 9.206741 -14.754143 -4.613081 7.5856757 -5.62666 -1.638087 -1.973212 -2.69475 -10.361809 3.376276 0.3847855 -0.6750281 -1.2967441 9.676053 13.865259 -2.1743915 -10.784654 7.9193687 0.89750266 -5.2375135 8.440622 0.55752575 4.9223113 10.232527 -3.0420086 4.291558 -1.9562895 10.595428 -1.7731582 3.6289482 -3.2504847 3.9676926 14.109671 4.5109205 -6.163664 -5.701746 2.8932374 1.6355052 -9.649947 -1.225119 6.849229 3.8502264 -6.8136024 -2.6648085 4.341756 6.883013 4.791832 11.385209 2.8398454 -4.4958816 4.5635333 7.5300026 9.255995 2.7192836 7.1372843 1.530196 2.168422 2.6956496 1.7448654 -0.57033944 4.4714336 -4.1470914 1.466307 -6.952282 5.5081043 -3.07836 -0.86088395 3.5018811 6.7741146 -8.3922415 4.9298506 -3.7151887 1.4148827 -7.8406057 5.7125716 -4.018771 -2.8491185 8.889733 -4.6677065 4.4264975 -14.499882 4.326783 -9.094099 1.314857 -3.6745045 6.8390837 5.628146 2.6442597 1.1350186 -5.0209336 4.558219 -2.9157293 6.9282637 -4.8104444 -8.929743 -10.387848 -4.2022586 -1.3120748 1.4540989 -4.8590407 0.54622906 6.021292 -4.5348854 -1.0468136 -4.982498 8.966343 8.794878 3.3728986 -0.762791 2.2423477 3.179794 -6.32641 10.1206045 0.1971978 -9.312454 -4.4551187 5.841602 -6.371416 -3.4472933 -3.6655934 2.544401 4.251445 11.271132 -2.3382847 8.52173 -2.7908518 -4.3623166 -1.9884485 0.16084182 1.8624977 0.15162712 11.903391 -0.06531485 3.8378437 6.3615375 -4.9498506 -8.58173 7.7826076 -3.817924 4.0648184 8.146287 6.4672937 0.35820252 -2.4679446 8.543561 6.237989 5.770337 1.9920204 4.918123 -2.262555 0.9177275 -1.422673 0.07266764 2.2516003 3.7177072 2.0781367	(5S)-hydroperoxy-18-hydroxy-EPE is an icosanoid that is (6E,8Z,11Z,14Z,16E)-icosa-6,8,11,14,16-pentaenoic acid substituted at positions 5S and 18 by hydroperoxy and hydroxy groups respectively. It has a role as a human xenobiotic metabolite. It is a lipid hydroperoxide and a hydroperoxy(hydroxy)icosapentaenoic acid. It is a conjugate acid of a (5S)-hydroperoxy-18-hydroxy-EPE(1-).
86289614	5.3709226 9.716027 4.111377 -12.655854 7.7746835 -11.377003 -4.5465155 10.985909 -9.477159 6.0164657 13.47447 -16.873413 1.3673413 -0.5433819 -2.1288288 -8.81667 -5.4824057 7.3671727 -21.372622 1.084105 -12.948221 -12.08712 -2.2216597 -21.523685 -8.063617 15.743214 0.69342625 15.650344 -10.829516 -14.287193 1.528734 -10.383052 -2.7030623 11.372706 13.5832815 12.474055 -8.769413 27.624874 -5.156042 12.8934 -6.9296165 -15.316585 -3.4977446 -5.298749 -19.828938 1.5873489 -0.8359103 4.2761645 -0.8211187 9.455945 15.523676 4.200002 12.560487 7.719 12.712078 -13.413465 4.6286554 -1.3899341 -2.0648322 -8.164468 -1.7077471 -20.531652 7.6487184 22.148796 9.378119 2.438519 0.78778535 -4.068479 5.2453723 -4.3681917 -1.2566227 -0.57246387 -10.55206 11.2478695 -3.4423504 2.971916 -6.6301513 9.0024605 2.3163602 5.4730535 -12.48056 -4.32174 0.23439907 11.642827 3.1776247 -2.9180038 10.536099 7.6174717 23.471601 -7.5503445 1.2997121 9.781652 10.552326 -2.9286156 -0.32304537 2.5831115 6.003849 0.28059956 9.642979 14.567449 11.159153 10.191119 -7.9914055 -1.9329952 -16.600752 5.7402687 1.6331986 1.1146164 7.6044207 19.170437 -12.404567 5.965353 -17.0211 -2.7939963 7.778797 2.1362214 -3.6195023 7.0047717 11.020274 16.454525 22.07655 6.524333 -17.39797 0.47030836 7.2408757 -30.561838 17.493168 23.596365 1.9899442 13.678594 20.498924 -10.780993 -9.576129 9.302713 13.455744 -3.114229 8.732543 3.8573945 27.36258 -1.1306345 -11.940546 2.2368653 1.5136145 9.830546 23.566332 -27.058857 -5.748319 21.977152 -15.815982 2.5988872 7.993033 0.27814794 -17.399832 5.3014755 -9.619305 8.17991 10.42421 20.588018 27.919651 -2.164186 -16.858883 6.274039 -13.742893 -14.455678 16.123669 0.40890172 12.063162 16.460278 -8.979786 14.119906 10.589746 20.982521 -0.53893286 1.190006 -5.2353835 -1.9092662 30.737686 11.999311 -20.91371 -26.25373 1.8565394 3.6431768 -10.333499 -0.879804 14.124836 7.9816136 -5.021734 2.183719 9.086374 15.96077 8.344969 25.066294 -5.19365 -3.3628786 -0.85216665 1.8777515 0.52833873 12.626431 6.932559 1.8898287 -13.415404 -2.6461608 6.8851433 6.3398576 6.582753 -10.456308 0.51961935 0.5784596 2.8350828 3.208972 -6.0721574 -3.53836 6.637037 -13.361373 -3.1449063 2.4217055 -12.344678 1.1506965 17.964338 -6.500077 -6.497602 9.74977 -8.693373 6.6762567 -30.791767 -0.33149397 -10.303507 0.0066038817 -10.234533 13.431132 1.4429824 5.6801443 -10.891827 -8.889793 4.708795 -0.7851516 19.90392 0.4278006 -9.579949 1.5895615 -0.49872413 -4.2071004 7.5067515 -6.987373 10.535203 5.820777 3.0278118 -4.502002 -5.5899167 12.696149 9.1550255 2.5459063 1.2440593 5.1611495 1.6253437 -4.5228963 9.770236 -13.280591 -11.893178 -7.9286213 6.1820397 -10.260591 -1.8393232 -9.724561 14.435819 -0.064234346 2.1566231 -11.1489 15.171267 -7.1108456 -8.648029 -5.5925794 4.13421 2.2852516 7.0129094 19.885458 -6.9919386 -10.357679 12.076153 -6.833832 -5.5830326 -4.060822 -6.762025 -2.0608263 18.000952 5.450005 3.987131 -1.0980272 11.342434 7.8153086 17.554499 5.631656 12.8477745 -5.3193607 7.918713 -15.907466 2.8764708 4.5395737 9.359627 10.997408	N-hexadecanoylphytosphingosine-1-phosphocholine is a sphingomyelin 34:0 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and phytosphingosine respectively. It is a sphingomyelin 34:0 and a N-acylphytosphingosine-1-phosphocholine. It derives from a hexadecanoic acid and a phytosphingosine.
56834490	4.5807686 7.6986423 -3.0035384 -1.9345016 -5.69019 -5.018529 -7.961285 -0.9921014 0.7941773 8.398263 4.8707423 -5.453292 -0.8615988 13.143001 2.2650602 -0.5700549 10.463271 -1.8263383 -9.364071 5.9272375 -6.0378957 -8.636659 -8.882373 0.2948777 -6.75672 0.69633037 -0.12673382 11.983315 0.034536898 -4.024549 1.9333696 -2.3856897 -1.8854718 5.36344 9.65055 -0.21421242 -0.062451493 4.281783 -4.7156887 -0.8041225 -3.59834 2.1630008 9.879861 -4.108675 0.0027085245 -5.622647 1.985536 -2.709492 -2.1619062 4.256878 7.260116 -3.8450851 3.9872403 0.49668628 0.16054955 7.55642 -1.1075912 4.074454 -1.2507263 -0.055432484 5.9196215 -6.296203 -4.468352 10.244938 -1.6779405 -2.2226434 3.2573023 6.642788 -0.27806777 -1.3479583 -3.4362388 1.7608551 -4.7536306 -2.2964087 5.316958 -3.3768802 -1.2443348 11.163539 5.699392 7.409056 -1.8932116 -0.95651627 1.1322968 8.714817 2.9159484 -7.2869077 3.693792 -5.1339264 12.960622 -6.144842 2.1984484 -0.78146684 -4.2627916 0.5460343 -2.8626173 5.855867 -1.6318383 3.0922081 -5.4210076 -1.1313832 0.97614896 -9.600742 -7.685236 0.86491644 7.0751762 2.5781848 -3.275009 -5.0456038 -4.0072536 4.7406726 -4.956262 -0.15388289 1.3686596 -0.93675977 7.7864017 -3.6955304 -0.0135157555 -2.6607478 5.2348146 6.3499136 1.4178963 2.0829427 -4.8134174 -0.89652115 6.7248845 -8.921716 7.716053 2.6334267 -2.805125 6.499606 3.6460981 1.2195135 -10.495708 0.7632291 11.060609 3.4961355 3.4248488 3.9443352 6.8302603 7.213371 -4.043796 -2.214033 -1.4445636 4.2515864 1.5599825 -5.2887278 -5.843234 3.2448444 -4.3473234 -0.858858 -2.3268075 -3.004882 -10.691402 4.4540625 2.2730331 -2.851801 4.571337 4.322721 2.3659396 -4.781788 -2.4515688 1.9913245 -4.5010414 -4.855866 -5.2957525 -0.7045078 9.396035 2.203851 -5.2764487 -4.447694 -2.3731194 4.987383 2.0350745 -0.90918714 -1.5615709 -2.4572904 0.21267217 5.7355404 -1.4773504 4.18601 -0.8903349 3.0285385 -7.119787 -1.717356 5.6678014 -2.5274491 -7.506903 4.1893644 2.0218353 2.7169273 6.7255163 4.542942 1.2538359 -4.7284837 0.748194 0.5406693 8.425687 -0.81261927 2.5840068 4.302577 3.0754292 -3.2527614 3.5539923 7.4995303 2.3057396 2.949386 3.9692826 -3.693029 4.3143463 4.8177767 2.0003843 1.0876411 -2.8247046 -5.391824 2.3175611 1.3544812 -0.054989964 -1.9353878 -0.309171 0.59606504 4.0044303 -6.601965 -1.8659614 0.15414798 -3.669185 -5.908378 -1.1662533 -0.4105169 0.5228573 2.8815637 1.9080875 1.2366507 6.942663 -3.847193 2.8477983 1.9891118 2.227125 0.2181412 -0.99260795 -9.648916 -4.5621114 -3.2673612 -5.468799 1.3548081 -3.1968703 -2.9408019 -1.3574834 2.7448366 -3.4471064 -6.2400966 3.2980442 4.268824 -0.59949636 3.5063787 0.8576705 4.032594 4.964003 -3.2878916 2.4103482 0.52589464 -6.7954397 1.0081749 -5.6152945 -0.10250729 -7.610729 -3.3467493 2.8284655 -2.0470638 2.806078 0.62286484 0.70244944 -1.9041886 -5.1618295 7.900669 5.178364 -4.1603203 2.0378883 4.777467 -1.6556759 -6.205494 -12.268587 -3.289545 -3.363235 5.424225 2.5663354 -6.694535 -10.83492 0.58626086 7.866672 3.8645735 1.0776455 -1.5361171 12.724131 0.2917843 -4.4400067 -11.242281 3.727679 -4.3352776 -0.21786845 7.3286695	Rel-(-)-(1S,4S,7S,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol.
136351789	7.837275 24.892223 3.8274257 -1.7052519 8.648646 -31.138752 -6.1502643 18.654173 18.11312 9.91582 14.635328 -18.889627 -8.7973175 21.230911 7.6558194 -8.512926 3.7110226 -2.727439 -38.001575 14.25761 -21.005236 -17.804834 -25.478085 -7.7195764 -19.453642 3.0222576 -5.33123 14.00524 -2.180879 -15.550442 1.5560471 1.7690823 5.175376 10.189218 25.96032 2.1762054 3.2016537 15.522995 3.4062579 -7.3144317 -14.814898 4.5516515 -5.8892083 -8.870991 -14.179883 2.2105925 8.163534 1.0517931 -0.13433585 5.763667 23.51606 -7.8625264 13.353235 10.593034 19.022968 -8.259554 -2.9006689 -6.6180806 -16.237776 -10.850112 4.796363 -7.711219 7.051191 7.896316 -6.882405 0.88609016 5.491983 4.5999517 5.1451163 -0.2810074 1.9561824 4.352161 -20.477026 3.8613641 -2.5672922 1.9635174 -21.859737 14.985626 6.485626 7.20636 -5.128963 -14.021776 0.7262868 5.688902 -3.102613 0.7806078 19.838121 9.071969 13.081504 -12.258649 -5.3310018 -4.6635785 4.9677787 -3.3985777 -11.421262 0.21809566 16.426603 -2.6317396 4.6274123 -1.5202686 8.725385 4.9571934 -18.73534 0.43455544 4.9673185 -4.4792438 8.7528715 -3.6449735 7.4015465 18.273737 -17.14484 -2.489161 -5.1912136 -4.5887504 26.933496 -1.5377926 -1.2151836 -2.5426576 22.70114 11.748559 23.37631 -3.660219 -36.04748 -0.37239712 15.775868 -23.503942 34.5611 14.859498 -3.0936391 19.935055 7.5756745 4.380516 -21.400414 20.328487 34.997715 5.8207903 15.99207 -2.8236332 24.443111 21.390707 3.5898118 -7.2867937 4.281881 15.289996 29.954079 -12.15756 -4.1315823 32.166325 -24.442413 1.7328011 20.492054 4.8073688 -32.999817 -4.1594405 -3.3727796 6.8067603 24.936485 20.06578 19.95222 -10.691104 -9.409406 1.4253575 -27.665817 -7.4463124 8.292146 -18.684082 37.42656 9.688688 -14.956638 -3.6303244 9.802563 5.6751723 18.010574 -13.612844 2.252257 -5.9519076 17.19628 3.7828455 14.99924 4.524924 -7.318804 2.4229138 -4.1079407 -10.027167 12.304512 -6.9490976 0.6152752 -5.477256 1.8639015 -9.354529 19.564997 8.324394 1.1928979 -0.2220397 -11.790112 4.8250527 -1.2847996 -10.300187 -7.766308 -2.462296 -4.783559 -12.173217 12.971197 20.314472 10.294582 8.984675 1.6647159 -8.658956 15.236583 16.550022 3.4504614 4.0072365 -4.0051136 13.106042 -4.9414372 13.225195 5.5316606 10.821987 9.28411 -4.4435005 -4.961448 -26.407978 -8.761682 4.630836 -11.821503 -18.096876 -3.9405417 -10.860464 6.6246367 -8.281723 -4.108358 13.5983925 0.9387349 -1.2478294 -2.2334096 0.07613182 19.986197 -5.3563976 -2.2991924 -6.3029513 5.306242 -10.787422 -7.333505 -6.024633 14.317422 -1.0907245 3.5483043 -6.32445 0.82703644 -5.464886 10.207109 8.008384 7.8513556 1.4437007 2.6225235 15.828283 -3.2207615 -25.68069 -7.608429 -4.2292156 -5.784749 -5.1828103 -0.014167547 3.2026882 4.3041716 -6.5037923 1.0558941 4.689452 3.1646261 -0.7402108 2.1194553 11.255396 12.983409 -7.247871 27.480888 7.6257143 7.996121 -16.670965 0.8080972 7.2489824 9.568049 -14.469465 -8.20304 -0.6533452 10.170143 -17.17111 -1.7581733 -13.135576 4.976604 -8.242108 9.5301285 -0.9351702 16.600988 -9.766352 5.580285 -12.805555 -9.464469 5.876721 1.3800486 7.7074685	PppGp(2'->5')A(5-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and triphosphate OH groups of pppGp(2'->5')A; major species at pH 7.3.
50900049	3.5130994 7.3989983 -3.0135455 -2.7640066 -3.3244398 -6.9713416 -8.544722 -0.93299973 -0.25224143 2.643892 5.6339793 -5.4753613 1.4415903 9.097374 2.0127926 1.5247048 8.546856 2.3126383 -6.9257045 5.9382744 -1.9480283 -2.0709448 -4.3482985 -6.4383097 -3.5527396 -2.8462982 0.8049015 10.067691 -3.4579613 -3.6233504 0.07572822 -1.6809913 1.1477036 6.4043136 3.8670678 1.0340517 0.4494948 4.8575025 -0.43248188 -0.8556203 -3.1327415 3.564139 5.2233663 -3.9473794 0.35024875 -4.521915 2.7153199 -2.103044 -0.6384345 3.0259485 6.9396553 -4.6762986 1.9443144 2.380776 -0.89296174 1.272052 -3.1405604 -0.75243855 -4.0652547 -0.33975035 1.4919424 -1.3827916 -4.30077 8.58362 -2.3266103 -1.3269122 -0.2744368 3.3885841 1.2784069 0.7425594 -0.9304007 3.6664443 -3.8370752 -0.35069335 1.4650538 -4.4460335 -6.9592066 10.3441515 8.28813 9.108063 -0.88564646 -5.848031 -0.6119214 7.283023 1.4904755 -6.3655963 1.5591663 -2.9936507 10.869695 -4.2273717 -0.34687454 -0.9945824 -1.558027 3.7834706 -3.3117957 5.106054 -0.93554825 -0.6387681 -4.7540264 -2.288499 0.340502 -7.7060294 -8.504906 -2.5594938 5.6567926 2.5690608 -0.5562334 -10.246861 -3.0684578 6.5528283 -1.7204998 -2.44203 -2.385969 0.0011379719 10.310041 -5.488392 1.1117647 0.7297049 3.7696548 4.6466565 1.2970754 -0.110900186 -6.6037397 -1.7260747 8.953416 -10.136637 10.181814 3.5619054 1.3227675 5.9880824 3.1165328 -0.9828008 -12.0227585 5.697669 9.436469 4.0567527 1.243623 0.50366366 6.2721753 8.668449 -3.9664485 -1.4922277 -0.12801906 2.1002362 6.3391438 -4.2216616 -5.105858 5.929326 -3.7721748 3.133056 2.0984106 0.74687994 -10.152445 0.92752296 0.97540885 -0.4772129 5.780943 3.8943028 4.4290786 -4.9706073 -7.1735425 -0.39412835 -7.240133 -2.4680753 -1.8086591 -4.1832504 12.381542 5.964158 -8.405578 -3.6835644 -1.3610588 2.6279168 5.5647845 0.111984275 1.0017779 -2.0728128 2.8137329 7.621219 -3.5241654 3.9404876 2.719499 -0.29368222 -6.757103 -1.8228985 4.1086893 -4.878997 -6.90384 4.201605 -0.30888173 2.7088852 8.490019 1.5194625 2.6599538 -3.893677 -4.000587 1.0769645 7.2647324 -2.3690166 1.3974439 2.4749284 1.8732344 -3.966034 2.4455242 5.0253267 3.022344 3.1363862 4.3457923 -1.1437228 3.9165552 6.619553 0.72734815 2.8311765 0.09195924 -1.9495385 5.245235 1.1080033 -1.0329019 -1.9920168 -0.5496416 0.22927125 6.5384393 -8.01018 -3.9367287 -2.8589036 -7.4273305 -4.370374 3.0223153 -2.1753263 1.3487376 -0.8886828 3.7291613 5.589455 2.320509 -2.7503183 0.85826707 3.7301645 0.01828269 1.4707679 -1.1791285 -2.9966614 0.8908297 -4.6930714 -5.531721 1.2717506 -5.05068 -5.245419 2.3578777 3.5893734 -3.3080642 -0.18188918 5.9962597 4.67573 1.4778643 -1.852198 -1.8743056 3.8170295 2.3125515 -7.0090256 1.2825102 -4.0541615 -3.0556183 -2.9850848 -6.7506843 0.3451205 -8.4150715 -1.8975722 -1.9857678 0.40735897 3.5328743 2.2446074 0.9047701 -2.9559822 0.18458483 10.2462015 7.9288697 -5.5342717 0.8418945 1.6794477 -3.8607857 -3.4398885 -11.660533 -5.528833 -6.356668 3.5207257 3.328754 -5.737111 -0.43206966 -0.8739181 5.2713385 -2.0319822 1.6592643 -0.28910148 11.851954 -1.3495685 0.81496114 -7.248461 3.2188191 -4.113613 0.99700344 6.740015	(-)-Alstolucine D, (rel)- is an alkaloid, a methyl ester and an organic heteropentacyclic compound. It has a role as a metabolite.
91860012	-2.1415658 5.7325587 2.8643577 -0.0075678937 0.2597891 -15.910664 1.7442669 -1.3687952 9.886561 3.077307 -1.3954644 -4.28551 -8.561263 7.5693817 4.1598706 -0.91398656 4.832706 -6.6453137 -19.856472 8.586228 -4.6319942 -12.239353 -8.108554 -3.2653232 -7.451216 2.38721 0.88083446 4.4230533 1.9037997 -4.4111433 1.8847693 -0.8487171 2.3257952 6.847143 14.332862 -0.49698788 -4.108008 7.2991605 1.2050693 -0.0902935 -9.43328 2.3817832 -1.7830689 0.69406337 -2.0482051 0.020169288 -0.7633097 4.9739304 -0.2863653 16.601706 4.99568 -2.291647 7.808334 -0.59156525 11.877016 1.086219 -3.6905894 7.6389885 -2.7648547 -0.8725941 3.125284 -5.8152423 0.50751036 4.3834224 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199543 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842923 -5.4541607 -12.579928 9.074045 -0.7365627 1.8447189 -6.80175 -5.4346294 -3.796737 2.2235913 3.5902524 -1.2844386 7.326426 1.0961331 5.271621 -2.8911965 -1.0308539 -0.96332484 -0.69311726 1.5473666 -0.8921212 -3.5334797 6.2118125 3.1599338 0.81476295 -3.249807 7.221018 -1.3350321 -10.354689 0.04335823 8.8116045 3.7954543 -0.40315825 2.1368504 1.0661709 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.7472534 -10.765066 5.9618883 -0.73208654 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.523211 -2.7965095 10.92512 10.768888 -6.5255876 0.2416736 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145292 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386452 6.5798945 14.350768 -4.2301726 -13.26875 1.8997383 -5.7168937 -0.27043888 4.017728 -1.5704201 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.4606762 1.2909333 8.137971 8.710623 -1.921868 -0.29101908 -9.155353 1.3946896 -8.078786 -0.42089668 0.32790846 -3.9079823 2.8614955 -6.464813 2.2520626 -1.2114961 4.9758477 4.3531885 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503791 1.6899654 -0.4774994 4.389252 10.120816 4.161597 -0.2979071 -2.4968767 0.65587986 0.19600436 6.1438656 2.0800617 -1.5055803 -6.408725 -2.911956 -4.5650315 6.165231 -0.75674176 1.0560912 3.1372309 -5.600255 -1.9175833 -2.312533 0.45931494 7.398263 -2.7152824 -8.305138 -7.4342337 1.404678 4.4106092 2.2821252 0.8887757 1.8658524 2.83342 2.40277 -2.9423378 0.26587898 8.599747 -0.44456905 -10.286951 -4.891045 -3.9692926 -1.951187 -1.9634635 -0.5530569 7.0604153 2.4884417 1.3616648 -5.3159013 -1.6002141 -2.8324502 2.7711594 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730464 -11.288507 -5.312571 4.022767 -6.888741 -3.7220259 1.6996775 -0.0985015 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.7736871 -0.113977134 0.114183225 0.258599 11.545534 11.1045265 -0.77539456 -5.041757 5.0998735 4.88217 0.50235945 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.2253346 -4.175774 9.6674385 3.4310658 1.9572195 -4.542277 13.503807 -1.3460648 2.4739075 -11.022974 -1.2654358 -3.4645953 5.7101493 2.688315	Beta-D-Glcp-(1->4)-alpha-L-Fucp is a glycosylfucose consisting of beta-D-glucopyranose and alpha-L-fucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-fucose.
1745307	-0.23367903 1.6599429 0.8142448 -3.2332375 0.47149843 -5.393389 -1.3428253 1.2035644 -2.6111455 2.3301206 2.2999716 -3.9891264 0.6306135 -1.664009 -0.76997477 -2.7187064 -0.59404886 -1.9874755 -3.8724432 1.8432784 -4.161374 -3.0346687 -2.9372852 -4.880523 -1.2990954 2.865417 2.0651236 3.43716 -2.1933064 -4.815148 -1.6794717 -2.9993794 -0.06696678 4.5930824 2.8505778 1.2429847 -3.3264499 2.9528878 1.391936 5.6882367 -1.3658062 -1.29114 0.008784562 1.3381017 -4.5576935 -0.47361583 0.06989357 0.84343284 -1.8868833 2.6524289 3.425998 0.033424973 1.4470654 3.0965643 3.7280462 -0.66198176 2.3025174 0.23450214 -1.4256121 -1.2829567 -0.37066156 -1.9442718 2.511569 2.7168865 -2.9768014 2.0834575 1.6926947 1.7489643 -1.1016101 0.096722744 1.5219427 2.8392577 -4.76325 -0.6317171 -2.8073964 -0.7143082 -2.7176898 -2.0813806 -0.47033703 2.1349254 -4.266917 -2.0844371 -2.8509707 3.2523227 2.2744842 -2.287298 -1.4259142 2.6096663 0.53938246 1.2761103 -1.398665 2.1220443 -0.82158715 2.7991102 -1.766883 -0.3348638 -0.047934264 -1.7669586 -1.1688845 1.0248697 1.5260247 1.7552036 -1.3900254 -1.0778236 -0.74752855 -1.7454438 0.002842158 -0.17728822 -0.37989652 3.9377356 -2.3855622 -1.7903447 -3.3829541 0.987666 0.8077175 -2.0746963 2.177582 1.2116987 2.4334905 2.7142656 1.7203386 0.07619184 -1.454014 -0.8295692 1.1200464 -3.273289 5.825594 4.321676 -0.42082196 1.0039748 4.9925466 -0.01383372 -2.8695047 4.6451807 1.4020886 -0.56257564 -1.2093732 -0.11597924 5.9591126 0.64144325 -0.013755798 -1.909618 1.1716148 4.2503157 5.0903788 -2.9789839 -0.5661012 3.3998513 -2.8886726 0.31692207 -0.084611386 0.755311 -2.0008786 0.18627453 -0.19996068 -1.1310644 2.2073002 1.336216 3.499612 -1.7814453 -6.243839 0.68676925 -1.0497496 -4.102458 1.5219852 -3.7242615 4.202449 3.4549367 -3.5515883 0.62406147 -1.6218265 2.2803226 0.3707248 0.97931933 1.1014569 -2.5208592 5.130131 4.4162335 -3.3903034 -6.646042 3.745788 -1.0381125 -1.7663852 1.378771 2.2722135 0.9885891 -3.093622 -0.6970036 2.6130228 3.3023767 4.970631 3.7494996 0.6029541 -1.9694054 -3.4270456 1.3509496 1.0860128 1.3691199 2.0821974 -1.5836564 -3.6092057 -2.6107416 0.88625014 3.5006475 -1.7641256 -1.5934305 2.6529386 1.898129 2.4556322 1.8791397 -1.2577778 0.2725486 0.31294203 -0.96801466 3.2136774 1.9761254 -4.2038827 -0.40703675 1.636942 0.67883116 0.23531424 1.1110824 -2.7110052 1.778484 -6.3404694 0.4002282 -0.4796035 -0.6879749 -3.6004388 2.3196654 0.021377768 1.5823236 -4.608484 -1.4187336 1.4093541 1.6476773 3.4481204 -1.0258641 0.49983415 0.92256534 3.3081577 1.4519874 0.11430439 -1.4047389 0.5935502 -2.7181826 1.9318691 -0.4216904 -2.0265417 1.1499213 4.034659 0.7732535 -0.86557597 2.8224397 -1.1636811 0.9588515 4.31585 -3.7592082 0.70846486 -1.2875638 2.2778962 -2.8489323 -1.8611335 -1.7123506 1.248174 1.5450636 2.5437624 2.3803926 4.8825006 -1.3672192 -1.7344153 -0.1644194 4.334282 4.0793796 3.3157709 -1.1070559 1.0821526 -0.3188528 -1.3701637 -1.9577252 -2.1437902 -1.583826 -1.4621763 0.39054576 3.3510365 0.38552576 0.7447964 0.31685305 1.446175 -0.949415 7.0929637 0.2618559 1.9392623 -2.121234 -0.43267137 -3.0357032 0.28126568 0.69657385 3.1709113 0.81494594	N-carbamoyl-L-methioninate is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-L-methionine. Major microspecies at pH 7.3. It is a conjugate base of a N-carbamoyl-L-methionine. It is an enantiomer of a N-carbamoyl-D-methioninate.
6992097	0.24624598 0.57874 3.5195954 -3.0440273 2.9205513 -1.2483191 -2.1975043 3.5765104 -2.2135415 3.2777464 4.626212 -2.6289568 1.1258729 -1.9699124 0.088914394 -2.0251923 -3.0514288 2.3330219 -1.9930875 -0.7232123 -4.292658 -1.6021591 -4.7229967 -5.4416213 -0.44852206 5.1562257 0.3122962 2.996382 -2.6480641 -0.8835328 0.48649693 -4.900263 -0.51744676 0.84853935 2.3500443 1.156523 -0.88626754 4.848438 0.025595132 1.4491463 -1.9749386 -8.202157 -1.3256775 -0.20926186 -2.3108773 0.8369919 1.396337 1.476942 -1.7788284 3.973897 4.1766486 -0.32677984 4.239448 1.9407372 2.1233885 -3.6100302 1.190834 0.5053111 -1.0951654 -0.08098242 0.07693116 -2.1475716 1.2145761 2.9346805 2.9476824 0.7160766 -1.4941856 -2.2688737 2.0009203 -0.20563065 -0.083302304 0.09700477 -1.1851223 1.2546222 -1.4188102 -0.041599274 -0.6069808 1.5901934 0.6751837 2.603995 -2.6229947 -1.0988895 0.80433965 2.2367074 -0.19380973 -2.2552419 3.177825 1.980652 4.1843133 2.3918586 1.6938313 2.434211 1.418841 -1.3105385 -1.8790991 -0.53899944 0.03653955 0.42299068 1.249424 1.0693804 1.8753347 2.8782883 -2.6813207 -1.4576626 -1.6632955 0.964774 2.0152917 -1.0031445 3.1449766 2.2535715 -2.2747986 -0.56271064 -2.2421114 2.1511524 3.4963002 -0.28623006 0.3227626 -1.5033046 2.4620206 2.1965117 5.9450703 0.77434325 -4.2423277 -1.0340383 1.0851074 -6.7322745 3.2769802 2.6832585 1.3821392 1.8378186 4.1586547 -1.5989511 -0.13912703 1.7831562 1.0880891 0.2814297 2.2060163 0.072507724 6.04548 -0.60683566 -2.8448765 0.8033459 2.8513577 3.4166327 2.9563708 -4.5493827 0.5501164 4.607937 -3.6857212 1.821539 1.4996257 2.271425 -3.472032 -1.4905913 -0.38257673 1.9115362 4.703244 2.8436277 4.6333656 1.463143 -3.3413854 1.1692554 -2.0949295 -3.3451648 4.2179856 -0.579808 0.625768 2.978715 -3.5973554 3.6704082 2.2895637 3.2558718 -1.0668101 -1.5343934 0.2774856 -1.36169 4.206835 1.3352585 -5.046317 -7.2635884 1.924985 1.2687932 -0.42729455 -0.6200368 1.9174595 0.2436941 -0.11202353 0.22967711 3.1200805 3.6031528 1.2523694 7.0242286 -3.0462618 1.5159878 -3.7538457 1.5889401 -1.85546 2.3530855 3.5952046 1.4186765 -4.1458054 -0.99031365 2.8868713 2.4719942 -1.2157182 -3.3233738 -0.59276843 1.904773 -0.08354134 2.0728698 -3.2830992 0.21915509 1.5364606 -4.3579664 -1.7130378 -1.7650051 -3.3381002 -0.56377035 3.532637 -1.8768847 0.8119622 2.1545308 -1.6106673 2.3924456 -5.153593 -0.7073715 -1.4115537 -0.15500589 -2.6492536 3.2320142 -2.7781 0.8987603 -1.3686632 -0.055697985 2.1658406 -1.351005 4.6776757 0.3130167 0.35936114 3.9664662 1.678741 0.5431267 1.2105626 -1.2636384 2.0909116 -0.24323395 -1.5260055 0.62930775 -3.1917813 4.6613183 2.0586662 0.7067789 1.6578125 2.011973 0.21672691 -2.7547946 1.1948205 -7.229946 -0.05252233 -0.47544596 2.3312573 -0.35883975 0.47869992 -2.8111734 2.3047934 0.20765656 0.45230943 -0.87898695 4.7872033 1.1102871 -1.5681574 -0.17947854 0.25814652 0.5827215 2.9479132 -0.070365846 0.38173544 -1.3847082 0.14201157 -0.28985047 -0.13394926 -2.7318773 -4.6675 -1.8591462 6.6551476 -0.32573408 -0.50576967 0.76794684 3.133836 2.1028738 3.7270842 0.90559995 1.6727614 -2.408603 1.2547245 -3.4307017 0.53198874 -1.2697984 2.7594655 0.2984276	Spermidine(3+) is an ammonium ion that is the trication of spermidine, formed by protonation at all three nitrogens. It has a role as a human metabolite and a fundamental metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a spermidine.
54587250	4.9493794 5.449658 -0.060609624 -5.1964364 -5.803474 -5.9478188 -5.022709 0.09344369 3.2707288 9.845412 8.584233 -9.843524 -2.4980607 13.408996 4.6261396 -0.53132755 12.940758 -3.9476514 -12.421925 5.815823 -5.763547 -16.128283 -10.534315 -1.60161 -9.335836 4.283057 0.21893501 16.797882 -1.4818407 -8.69531 1.7478329 -0.29464412 -1.823664 7.758884 12.818456 1.2816825 -1.7218379 7.1083155 -6.2772427 1.2778587 -7.1258197 2.988272 14.400066 -4.7485185 -4.435432 -1.2892967 1.2382017 -0.010207307 -2.5902762 7.5952945 7.472435 -7.343479 5.7476854 1.1147681 3.572665 8.739492 -1.0439366 8.268037 -1.3486476 -2.196041 6.9649177 -9.382322 -1.8297526 15.552128 -4.357688 -3.0343559 3.2031374 4.0251727 1.3541524 -4.3842287 -5.2951427 2.9478493 -10.751584 -0.9354028 4.3975782 -4.70936 -2.0409744 12.387951 4.7780895 6.1276174 -4.4973145 -2.2388828 -1.177254 8.551869 3.1810877 -5.993955 5.644521 -4.8971276 14.588079 -3.2786899 3.800801 -1.0734798 -3.3224552 1.8774375 -1.1849761 6.650459 1.3319769 5.075622 -7.0022316 -3.5988047 3.07857 -9.79587 -8.478321 0.25552374 5.53744 6.2657156 -6.666133 -8.737394 -3.1904435 10.091192 -9.961999 4.5683246 1.0049994 -1.7508893 9.53431 -6.907851 0.1138119 -0.8141812 6.9135537 11.520735 5.0804296 4.9566355 -5.6176486 -1.8356638 9.228604 -14.834352 10.926337 6.0735173 -4.7674904 8.728306 4.448516 1.7565696 -12.667419 3.2057443 12.819107 5.4070296 3.4436798 3.041936 15.572401 9.128054 -8.678189 1.6525346 0.9868131 5.5312457 4.6489944 -12.710608 -8.88755 5.7431087 -7.110025 0.6572442 -4.0772076 -2.9320953 -11.501904 4.288169 4.9593725 -1.2968853 8.27471 7.7316136 10.70672 -5.680788 -6.766237 3.533101 -5.957593 -6.379977 -10.418623 0.23366475 12.33253 3.858715 -9.351065 -3.4535453 2.9847791 9.471741 0.6951933 1.4910014 -4.2488604 -5.0559845 1.9632087 9.467178 -5.30187 -1.4082773 -3.8228316 4.029439 -10.834522 -0.12051625 7.0542808 0.28069726 -7.7771654 3.2455988 1.7213378 2.8369415 9.875746 8.561441 3.4548705 -6.3925343 4.500619 1.1440934 8.841708 -0.42792323 2.2308593 3.2866085 2.8145092 0.82874775 6.7125382 11.058512 2.6280663 2.6304057 6.91764 -0.789254 4.9948163 7.730609 1.1654938 0.28911504 -7.049875 -8.979209 2.4833593 2.0051405 -1.59301 -1.1095582 3.0621853 1.269112 4.7844076 -4.999804 -5.9230165 1.9128695 -3.4512432 -9.033992 -3.323782 4.3938727 1.4686862 6.336196 0.3427648 1.9381956 3.0675962 -6.137237 3.216743 2.6328306 5.781612 -0.98433447 -3.881128 -11.062004 -6.0907845 1.9392868 -5.290433 2.0452244 -3.9417763 -2.7655482 -1.6962938 5.238774 -5.0788584 -5.7271886 2.5764556 2.3949046 -3.8490112 2.3293374 1.0313958 7.2359514 5.8711615 -4.814404 1.7944534 0.6527167 -9.245784 -0.29427165 -6.1451383 0.8467815 -3.002598 -3.6847315 4.755402 -0.6383705 5.7961717 -4.2336125 1.012345 -1.6732904 -4.007516 11.511831 9.135647 0.15452631 -1.5413669 3.2538865 -1.6182817 -5.5259414 -12.315848 -3.020918 -0.7372105 0.96613693 2.6201963 -7.2068396 -11.549432 0.8202059 10.8109865 5.264727 6.707142 -1.3319113 16.000809 3.286312 -6.1607246 -16.78718 3.0449672 -3.6409645 4.051196 7.7435994	Rel-2alpha,3beta,23-trihydroxy-19-oxo-18,19-seco-12,17-dien-28-norursane is a tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a tetracyclic triterpenoid, a triol and a methyl ketone.
5281226	8.997023 7.717738 3.1181884 -10.242293 -7.5202794 -12.07782 -11.247658 0.33150387 -10.046298 11.042624 21.666512 -7.649367 13.566995 4.3105235 6.920864 -9.413186 11.017757 -0.3626803 -16.518866 5.832387 0.6304671 -7.9544687 -2.7300284 -12.291695 -11.923738 -0.48488706 12.798213 21.732702 -5.594764 -12.047723 -3.702255 0.34221593 -3.7477603 5.2632236 18.326593 7.8057294 5.077192 1.4336092 6.431791 4.2386565 5.9472547 0.8039801 -0.3432902 -4.862295 -0.5353613 5.979897 -2.4743996 -3.2558758 -2.0012243 -3.3373172 11.199579 3.130013 -1.0780526 5.6072187 0.6797603 -0.31921217 -5.8195276 3.5915442 2.8783383 -6.02287 5.817889 -0.7534398 -1.5457796 9.803651 -4.2569246 4.90228 4.981935 2.1024513 9.9649105 -10.19639 12.09233 1.82107 -15.879686 -1.0944681 -7.143835 -2.967293 -16.456171 9.567081 7.2325706 9.598039 -6.8287992 -1.1767924 -2.00231 13.787759 2.1304138 -3.2777727 -12.098118 -5.952359 8.387398 -2.1008668 0.76341623 0.9232025 8.737404 5.7675543 -2.360587 -0.42852506 1.3626207 -3.5177388 -4.8499584 -0.09545137 7.7861853 -4.948331 -6.702013 -3.2516806 -2.76301 7.3649607 -2.724288 -3.6224854 4.824686 3.871809 -1.914715 1.0641081 -16.65037 -10.51269 1.7770494 -4.822781 -8.074174 12.688807 5.7551312 12.0978155 11.396593 -4.8556595 14.216892 -0.28362432 8.060257 -16.810461 10.661064 8.535094 -4.472281 7.7911434 1.8373404 -4.4853 -13.132565 7.687432 7.177414 -4.474468 -1.4760627 -3.4396229 18.259815 11.046051 0.25864777 0.91311896 1.6745626 5.7150145 9.208547 -25.37561 -8.216806 7.5234227 -4.460865 -5.002817 -7.9317546 -0.55112463 -9.874022 7.452354 9.046481 -6.282813 -4.890523 9.067557 15.264036 -6.943865 -12.173104 9.510166 4.691605 -6.6757812 7.5713544 1.3150907 4.678576 16.158152 -8.545719 -0.3516397 -0.4765103 17.971424 -1.9895777 8.955722 -5.826868 1.5698717 12.483019 6.703561 -3.043527 -3.387154 5.100386 -3.332371 -13.317003 -2.6892889 1.6250288 1.1116612 -13.818994 1.4552332 -3.7193193 0.27392974 6.463633 9.776713 8.070366 -4.7153673 9.580792 9.370547 17.276506 -5.7266994 8.736809 5.8478856 4.1135454 4.5304146 0.48584798 3.6417851 -4.2404704 -5.4192486 5.687649 -7.397286 8.481453 -5.0265403 -2.9856977 5.521755 8.473503 -5.4879866 8.080202 -3.292956 1.9799098 -7.6836834 4.123445 1.41406 2.1641042 11.803894 -9.700029 3.3643205 -7.9456015 9.8582 -3.9369912 3.888774 1.5153655 7.604468 2.3256996 7.6588016 0.19739595 -6.154508 0.21172827 -6.1477556 -3.4498606 -9.499772 -9.736334 -11.895882 -4.7692175 2.2224824 0.06830086 -5.511382 -2.1595175 8.009242 -5.8830786 1.678115 -6.4999404 7.230844 4.0924144 3.7702522 0.16701885 1.127693 0.40956306 -5.5697713 7.466901 0.2508289 -3.5438106 -6.357109 0.8753681 -7.930092 -7.524731 -2.7877467 -4.7011533 9.17227 12.522861 3.725932 5.981673 -4.05829 -5.1243405 -6.096857 3.7634661 6.2209835 -6.6957765 6.738636 -0.92704487 9.039333 3.46549 -0.5717314 -15.45972 16.235662 -5.227964 1.142123 1.2151594 4.222099 1.1946825 0.503544 5.636218 8.346223 7.121295 3.8555317 -0.5073365 0.5871362 -3.7267642 -3.3025842 -1.64762 3.646611 5.924956 5.135637	Bixin is a carotenoic acid that is the 6'-monomethyl ester of 9'-cis-6,6'-diapocarotene-6,6'-dioic acid. It has a role as an antioxidant, an insulin-sensitizing drug, a biological pigment, an anti-inflammatory agent, a food colouring and an apoptosis inducer. It is a carotenoic acid, a dicarboxylic acid monoester and a methyl ester.
50994223	6.6867924 4.0893235 -0.40916812 -3.537405 -8.65964 -3.5195925 -4.056809 -1.9954463 0.7918269 11.663223 13.06981 -9.259334 -1.1360906 14.509723 4.086882 -0.42905363 16.974104 -3.1019673 -13.156208 5.154934 -7.1152964 -11.447156 -6.1373878 -1.7396114 -13.919773 2.7382135 1.6644176 22.771568 -1.9388021 -8.084342 3.0181286 4.0764737 -3.3550062 9.502363 15.103856 1.9170105 -0.26397315 4.6411424 -7.647155 0.7192122 -5.0306773 2.6536498 12.93099 -5.74529 -3.7457466 -2.7783647 4.344787 -2.5288177 -0.6907362 5.706708 7.3555593 -4.473347 7.275524 -0.74241316 3.2937775 11.258149 0.78374857 8.3629465 -1.4534854 -3.483089 8.852589 -11.635025 -1.7204223 16.845032 -3.670907 -5.190925 6.064241 5.0371084 4.8607616 -6.981273 -8.1386595 2.3822105 -11.216032 0.45000076 5.9581757 -4.147749 -2.3197389 11.765708 5.371867 4.3543634 -3.6442337 0.7376563 -0.7897679 10.941285 4.0436196 -8.230012 5.0107803 -6.016164 15.399449 -5.3113914 5.2985506 -3.6889412 -1.068434 2.1485674 -1.5478764 8.7897625 0.112842076 6.3012447 -3.6669416 -1.7924876 3.4164677 -10.823838 -6.527431 2.317118 4.2929974 7.537661 -10.551336 -7.95566 -4.193774 12.825599 -12.12189 3.059372 0.73310095 -3.7702029 4.999196 -5.061921 -2.7466948 -0.6240705 6.7105613 10.596117 5.4198976 4.3670635 -1.0301511 -1.5118479 9.27332 -16.903597 12.5910425 5.8208117 -6.467075 12.7564535 4.4215446 -1.2393757 -11.751793 1.8497632 7.9944882 2.9000483 5.274794 6.058417 12.344968 7.785134 -10.842041 -0.39279738 1.4913945 5.7174196 3.1077735 -12.384328 -8.857885 7.161254 -7.234194 -1.182968 -7.2723446 -5.6415606 -9.965312 6.583231 6.743775 -2.3165257 1.6996317 6.910999 11.0545 -4.975078 -5.882587 4.350439 -6.9413548 -6.716945 -14.688063 1.1436712 11.065112 5.7007275 -6.8779883 -4.2376685 1.5202601 9.913129 -0.78423125 2.459707 -3.432427 -5.8872275 1.4087923 11.155259 -4.288498 1.2258737 -2.8207498 6.1260567 -7.6138573 -0.1179165 7.1006684 0.9577484 -5.586853 1.6255711 4.5129 4.587012 7.1462197 7.536869 6.6998873 -10.410352 9.226096 3.469196 8.376339 -2.4776192 4.1482353 5.576742 4.9206004 4.942573 6.901247 8.584668 3.989364 5.7324667 5.046267 -2.3002274 3.8800702 4.9865623 1.029224 -1.2877251 -7.723932 -8.928731 2.6085813 2.705167 1.6044456 -1.9542749 2.516068 3.1995797 6.9016824 -6.0447993 -5.861332 -0.3275836 -1.4987986 -8.928442 -5.3234167 2.2921288 -0.011563543 9.650565 0.8406197 2.5353513 4.4042606 -4.1378884 3.6350214 2.9776244 5.1640573 -0.81754553 -3.2155833 -13.25659 -6.752451 2.2845743 -3.2747896 0.8723831 -7.243742 1.6854122 -3.1225183 6.605418 -5.3760166 -4.6110177 2.5876355 3.4162154 -1.1870401 4.0458922 -0.9513532 9.485192 6.255329 -3.3081 0.53944784 2.7356474 -7.5825276 3.8723352 -7.321286 -1.0249765 -3.5963275 -4.0327563 4.4322567 -1.9671079 7.153656 -3.5920615 -1.2630234 -4.868867 -4.8359303 8.509223 9.643455 -1.6356683 -4.0523443 2.6064227 -0.9249491 -8.301016 -14.732258 -1.3574588 -3.406233 2.1356707 1.1758709 -5.207169 -15.046786 -1.7602401 13.153955 7.169507 6.416776 -0.9402889 17.054428 -0.37452692 -5.8891096 -14.958933 -0.13981986 0.37267342 2.110391 5.611802	Cornusalterin C is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by beta-hydroxy group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a secondary alcohol.
122391239	-2.8399534 6.202999 -1.9403652 -2.7315483 -2.1805997 -17.489214 -6.610206 0.8555274 7.9611893 4.4875383 7.2890396 -11.822233 -5.623579 19.759405 10.05706 2.8129394 11.924508 -3.8868122 -27.12283 11.697768 -6.5854845 -14.656439 -4.2804103 -8.135339 -4.6140676 1.2040427 -0.3685527 15.376324 -0.12806758 -2.8798685 4.3813477 -2.4648576 9.35196 10.898733 12.491841 2.7304344 -1.3155705 5.591845 0.4139268 -4.2565465 -9.622616 2.9179423 -2.3090959 -6.7855086 2.7799625 -4.59563 10.516469 -3.418451 1.0443164 20.227707 10.629298 -4.1775117 8.994387 4.4315796 6.140752 4.870753 -10.165206 2.0877967 -5.9959188 -3.0361001 -0.74570465 -9.271888 -2.7077208 7.0390286 -2.0677705 -4.9475265 5.3346853 7.461519 -1.1777875 -1.3931849 3.4496644 -0.9594246 -4.5814996 3.296345 -0.4787857 -8.468295 -16.509415 20.781897 10.857748 7.838707 -5.0556855 -11.104059 -1.8348484 0.64103574 2.638583 -3.5255811 2.8939192 -4.0916142 16.372385 -7.4598827 -1.070729 -9.115534 -1.1480958 -0.6644101 -0.12235932 1.1702967 6.11585 2.0501068 -3.9432874 -4.007036 5.5285187 -10.553326 -16.059986 -3.5448658 15.416883 4.720411 -1.6384616 -3.125137 3.836684 -0.83903575 -10.198656 1.8517818 1.4861183 -0.84668076 19.62444 -11.166295 -3.215686 0.62974 11.183104 11.028573 10.223755 1.9710159 -11.866314 -6.8578815 11.791513 -17.729675 12.662757 11.230598 -16.202639 6.5538154 0.09238276 5.184653 -16.070745 6.861614 23.866728 8.9796295 3.1349623 -6.0277753 11.076833 17.187084 -5.668734 -3.08628 -0.020826548 7.8411956 19.911732 -8.619139 -5.6256194 9.176546 -14.5152445 0.5649753 13.4383 -0.9438149 -21.111671 4.903282 -4.8418326 6.4733677 18.420895 5.5274034 8.08593 -12.513379 -14.508564 1.3881184 -4.6864023 -4.7700086 11.551459 -5.9376354 27.397722 10.269317 -8.029726 -8.0357685 3.885055 9.8142805 11.448375 -5.0421433 0.4134564 0.29499814 9.68955 7.1068673 -6.295367 6.3132815 -2.579293 -2.5783026 -16.916334 -3.867233 4.764365 -5.014161 -0.31482315 -2.5024283 2.290755 0.9853801 7.7629075 1.9673359 2.3715158 4.101245 -8.264567 5.060188 4.602188 -2.1471624 -0.4092855 -1.3451715 4.0267367 -7.5385137 5.613975 11.045919 2.7947042 -1.2472193 -1.7449304 -2.5097833 5.4250865 6.5594845 -0.50589776 5.239547 -4.9634786 -2.3664758 0.3238686 7.0953007 1.0527139 6.3803697 -0.36818212 -8.539652 3.1830409 -13.113556 -6.4467216 4.043261 -6.968962 -8.887291 3.3882165 -3.0658374 3.987286 -6.774363 8.264416 9.151721 4.4494023 2.8317678 -6.3672986 0.1347831 2.4241927 2.632656 -6.3251104 -6.9996 -2.569735 -11.133541 -9.495646 1.0580763 9.32733 0.33982027 4.1211553 -2.6816285 -3.7467766 -1.1591245 3.1182277 8.541744 1.2836049 6.265021 -0.60374236 4.0144157 4.4434657 -16.894495 -2.0179589 -3.1195126 -5.7116914 -7.633184 -3.48063 5.903442 -8.46016 -1.5793315 1.9211082 2.7247643 5.6113605 8.003765 5.763688 -4.0849767 -0.8419423 11.311594 19.586578 5.799907 6.9823594 2.0601625 5.13824 2.3605897 -10.844569 -9.425914 -5.7038045 8.049277 11.001552 -12.611508 -2.320704 -5.0793533 13.884907 4.2882423 0.15966898 -4.3543887 20.373825 -3.4161072 4.186972 -14.7974 2.64019 -7.184238 6.512123 6.851294	6-C-(alpha-L-arabinosyl)-8-C-(beta-L-arabinosyl)chrysoeriol is a flavone C-glycoside that consists of chrysoeriol carrying alpha-L-arabinosyl and beta-L-arabinosyl groups at positions 6 and 8 respectively It has a role as a plant metabolite. It is a trihydroxyflavone, a polyphenol, a monomethoxyflavone and a flavone C-glycoside. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.
71728398	3.2808502 7.7190976 4.0048976 -10.19248 0.684375 -7.3580537 -5.4379663 6.658899 -7.1845164 5.38502 9.299234 -9.606156 2.7455618 -4.2507997 -2.365043 -5.5775423 0.94815284 8.015775 -13.4105215 -0.31033534 -5.951402 -3.5926132 1.440978 -15.766933 -3.5419958 7.7763376 0.72954714 12.17195 -7.9444733 -8.4388275 1.5331314 -7.7269454 -3.0704057 7.4674764 10.903199 7.638842 -5.902782 17.495344 -1.5215802 9.182795 -2.980138 -10.686478 -1.344846 -5.2350307 -13.407846 0.23354162 -3.0450957 5.80748 -1.8866546 9.478575 10.18601 5.4221096 8.008338 7.212713 6.0282803 -9.141208 2.0782912 -1.6708773 -0.5372524 -4.421388 -2.4255788 -14.019653 1.4092765 16.943382 6.381412 1.7475703 0.9140378 -2.0906577 6.9707046 -2.7511132 0.056340188 -0.7007779 -7.4081473 7.148146 -3.7006812 0.64029324 -3.5199451 9.39129 2.9179888 2.8842556 -8.882149 -1.8748685 0.19937043 9.84121 3.5749059 -0.13215835 4.4704356 5.2562013 16.992641 -9.262908 3.91125 7.285113 7.7483463 -1.0440559 0.39370835 -1.1988256 3.4780798 -0.15414637 7.5094566 7.739517 7.1701612 4.8382173 -7.1763296 -1.7162983 -12.553342 6.241081 1.9020545 0.5697238 4.087537 12.03842 -5.8142514 5.225631 -11.911424 -3.0747178 0.97874606 0.64925414 -4.3091235 6.147233 8.324335 11.438563 15.526696 3.7768855 -6.3147116 -1.4946239 6.3642344 -20.995213 11.021904 15.960375 1.3538225 10.433547 15.075839 -8.363623 -6.3663406 7.045876 11.2323265 -2.7538524 4.6461024 4.4484262 18.846178 2.3696046 -9.377339 1.1312082 -0.011412904 6.117728 15.146505 -21.406544 -6.177437 14.430835 -11.658597 2.2249758 3.2998784 0.522566 -10.84186 3.64192 -5.9446263 4.528487 8.255495 14.367826 21.451006 -2.8459425 -15.910862 3.176986 -7.1588683 -10.124281 9.980207 0.47669888 9.435345 12.572933 -8.125943 10.643776 6.8055744 11.991701 -2.0149615 2.6275651 -3.7874148 -0.49702966 18.93949 7.873289 -15.796538 -16.005634 1.8079847 1.5839986 -7.1116595 2.7941346 9.419983 5.704847 -3.0532804 1.7095276 6.748772 11.000277 2.9596276 18.325943 -2.059905 -0.7933237 0.11255185 1.4147731 4.3341856 9.392117 6.4466596 2.9544847 -8.517125 -0.80017453 4.8982015 5.5650077 2.8193834 -8.677133 1.286462 0.19272803 0.6686433 2.5254397 -6.609343 -0.5692707 7.0814953 -12.475697 0.7359262 -1.1010363 -7.835883 -4.095261 13.292075 -4.29777 -4.681441 9.814892 -8.276715 8.262067 -24.507143 4.0569434 -7.3732214 1.79754 -8.702862 8.266306 3.2401278 3.370505 -6.799918 -8.387296 2.4858685 1.8573488 16.637629 -0.53114796 -7.9277678 -0.79563797 -1.5235393 -2.7973373 4.6114 -3.4704084 4.1256332 3.8991046 2.4701185 -2.3489428 -5.463833 11.364151 9.156297 -1.0643703 -2.4511871 0.79724103 3.6970453 -4.982794 9.61818 -9.727527 -8.478135 -5.294964 3.2515376 -8.45269 -0.7116348 -5.8685412 8.210164 0.22948308 1.0219989 -7.0963416 10.5002 -5.1770344 -6.5211964 -4.9422593 2.4336863 3.9223108 2.4901717 16.796972 -5.387933 -6.1043553 9.860904 -5.1186867 -7.5898094 0.6474122 -4.28532 -2.4309013 12.029673 6.6608725 2.7438154 -4.849137 9.211711 7.579974 11.733374 3.3604162 9.805879 -1.6241068 6.02847 -10.150045 6.469892 -0.6095284 4.9481835 7.230059	1-octanoyl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where octanoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and an octanoate ester. It derives from an oleic acid.
6442384	7.5717087 12.292666 5.763754 -18.117147 2.8746402 -11.400028 -9.335545 13.759924 -14.064929 10.069543 15.985076 -17.747683 6.3391767 -8.619378 -4.312673 -10.797215 0.13950253 16.875622 -22.765322 -2.68932 -10.471614 -5.8796535 2.942171 -30.98392 -6.7869663 17.121399 1.154992 23.151768 -15.551294 -14.270972 2.493264 -13.2204485 -4.354073 13.725868 19.255116 14.113599 -11.504957 33.6174 -4.1895723 17.774374 -4.56893 -21.769754 -2.35757 -8.094425 -25.006884 0.32719666 -6.480374 9.434198 -3.1780615 15.468618 18.806986 10.509661 15.253134 14.207326 11.186279 -18.68787 2.9800353 -3.8598847 0.87944037 -7.675206 -4.7401133 -26.600498 0.5553329 31.970589 14.626449 2.5823395 -0.50438684 -4.1841364 12.698591 -6.3602552 0.39670837 -4.2902584 -12.847059 14.660409 -5.9269934 2.067161 -4.8409305 16.737091 5.466199 4.6906323 -16.614492 -2.9457414 1.479775 18.859665 5.5572863 -0.122902215 7.432557 8.587044 30.959871 -17.994534 7.498622 15.699978 16.444393 -3.1020772 0.61068565 -3.749631 5.6515102 -1.205684 15.097289 17.211283 13.061223 10.321816 -12.589687 -1.9223489 -24.345474 13.333641 4.6879187 0.70097387 9.021794 23.122417 -10.598918 12.792538 -22.809963 -4.861376 0.8814248 1.0729327 -6.874885 10.860887 15.899779 22.868385 30.201193 7.4659634 -11.615579 -2.0726404 12.129535 -40.357723 18.972893 28.938648 3.0385394 19.187271 29.304695 -18.593904 -9.89473 11.210357 18.924583 -6.469208 10.204066 8.3154955 32.93893 2.1531816 -16.950806 2.7186637 0.13740289 11.184436 26.769917 -39.82057 -12.040621 26.666084 -21.897148 2.7944274 6.114462 0.016628847 -18.330034 6.9344015 -12.55748 9.163735 13.786616 26.65996 39.15041 -3.7554977 -28.536266 7.0629864 -13.483554 -18.928867 19.658346 2.515976 14.155094 25.27576 -13.754864 19.464891 11.878443 21.812593 -4.764153 4.798577 -6.2994843 -1.1676304 34.262344 12.219816 -30.611614 -30.431477 3.8567793 4.1407337 -11.95383 3.8676748 18.09544 11.843315 -6.29465 2.3514972 12.890704 22.061562 4.2918777 33.718075 -5.3397293 -1.9630622 0.13238376 2.979666 5.8820353 18.08069 13.294185 5.7390513 -17.25967 -1.4179051 8.403841 8.404383 4.7286 -18.445457 2.7708266 0.29436457 1.0263019 2.3533087 -13.010818 -1.1517849 14.946536 -24.909245 2.0917718 -3.8554416 -15.101454 -7.606226 24.101255 -8.340759 -8.945949 18.398497 -15.632496 13.185892 -47.041874 8.079973 -13.675569 1.2259 -16.647951 17.381922 4.1024375 5.677084 -12.953862 -14.757576 3.5008118 3.2139282 30.98477 -1.1582336 -12.874292 -0.49431562 -3.3706317 -6.3309946 8.685493 -6.488001 6.163028 8.838792 5.8336535 -4.9489026 -10.150054 22.272665 16.327538 -3.2547197 -3.991467 2.8175225 5.4772673 -8.573735 17.620167 -18.5449 -17.156164 -11.298468 6.1181393 -15.111431 -2.4328516 -11.84445 14.931906 0.077882946 1.4362671 -15.497951 19.376072 -8.799666 -13.825995 -10.196086 4.5125027 7.4257145 1.3295883 30.844326 -10.568065 -10.520048 19.590485 -10.972398 -14.511001 0.24275512 -8.829092 -5.4562783 21.741909 13.776104 5.3160625 -7.3880196 16.650797 15.7372675 21.245884 7.1743393 16.0343 -0.73259676 11.446648 -16.101334 14.614472 -0.96365523 8.924999 12.899991	1-palmitoyl-2,3-dioleoyl-sn-glycerol is the R-enantiomer of 1,2-dioleoyl-3-palmitoylglycerol. It has a role as a mouse metabolite. It is a 1,2-dioleoyl-3-palmitoylglycerol and a triacyl-sn-glycerol. It is an enantiomer of a 1,2-dioleoyl-3-palmitoyl-sn-glycerol.
7845	0.926592 1.6283761 -0.0872128 -1.0296184 -2.2880943 0.9677497 -2.0959206 1.1625232 -1.8625308 2.940774 1.404642 0.14420313 1.7302376 2.2956977 -0.020119496 -0.025731176 3.5706356 -1.0238606 -1.2237431 0.8222714 -1.1559231 0.0029684901 -1.3006448 -1.179337 -2.2145438 -1.1820078 0.7328595 2.0806525 -0.85787183 -0.33663797 -0.4176968 0.047059707 -1.1506463 0.8775989 2.6585076 0.18569343 0.22670442 1.4595709 -0.55121297 0.4199255 0.21505558 -1.8343287 1.0108967 0.38456503 0.22153173 -0.70400107 -0.45707822 -1.0379782 -0.7539624 -0.14050868 1.4518594 -0.335705 1.42208 1.1550553 -0.074467435 1.4911319 -0.9066502 1.692459 0.32252303 0.13900092 0.43222526 -0.14785755 -1.2998106 3.222531 0.9539724 0.5648916 0.30104572 -0.7976799 2.3292494 -1.6554384 1.6769896 0.56786907 -0.8205426 0.30911726 -0.17229885 0.068199016 -2.251835 1.8335782 1.8029451 1.6595848 -1.1378394 0.15397562 0.8198079 1.7142881 0.6330413 -0.16350965 -1.2535589 -0.42789796 1.4601355 -0.49685156 -1.0578039 1.9542623 0.8536575 1.1365219 -0.50176954 -0.72762877 -0.44141254 -1.1920842 -0.22942032 0.5144661 1.7855465 -0.8168803 -1.2555084 -0.2725989 -1.7058231 1.1316214 -0.23639989 -0.66826737 0.9002761 0.16869734 -0.058226053 -0.8035986 -1.960863 -0.519304 -2.0564327 -0.5202958 -1.9269102 -0.8418424 1.2056533 1.1059955 0.52209634 0.065808326 0.77697194 -0.53812957 0.75196016 -1.421279 -0.72619253 -0.93486583 -0.9157942 -0.42736515 -0.20482664 -2.5744314 -2.1718726 -0.14079037 0.85597533 -0.90996677 0.19096917 -0.40340686 2.0548565 0.30517483 -0.67113936 -0.54462 0.6897144 1.2370756 0.95541334 -1.7594613 -0.6139272 1.2519764 -2.3335302 0.39193192 -1.598057 -0.3479303 -2.319777 1.9514627 2.0337634 -1.0129261 -1.7015121 2.9175284 2.0634894 -0.63169396 -0.05914459 1.9799745 0.58550614 -1.066849 -0.1852479 1.1352726 -0.3923611 1.1809033 0.53116316 0.6456145 -1.131526 0.35585743 -1.2991283 -1.354463 0.31555113 -0.13032211 1.8313936 -0.8154702 1.0238847 0.90765834 0.9958902 0.08245891 0.33778352 -0.14979954 2.5178318 -1.2196137 -3.7325563 -0.8340975 0.6675718 0.09055182 2.3678071 1.3744307 0.03628336 -0.5732461 0.22392115 1.5376686 2.4281006 -0.45749044 1.8609648 1.0625801 -0.35243934 -0.33074474 1.3970335 0.27427438 -1.7531173 -1.6353691 0.37594455 -1.9024813 1.0539972 -0.19813143 -0.085033275 1.7382932 0.45332813 -1.3757575 1.2534065 -1.5376686 0.61306894 -2.161734 1.3496157 0.21746284 0.1463501 2.6287515 -0.2968509 1.5179905 -3.186569 1.5085212 -0.82788277 -0.06604333 -0.69290537 0.41642353 -0.28296015 -0.77540267 2.5544038 -1.9650878 0.97490263 -0.5129501 1.0381567 -1.0076716 -0.31149986 -1.6953286 0.16508435 -0.14230877 1.6012335 -1.9285625 -0.5000876 0.7261715 -0.48500243 -0.38853136 -0.61109185 1.1556159 0.14197686 1.057579 -0.036116846 -0.120019056 1.8190935 -0.41738486 2.1063724 -1.3075285 -0.6889893 -0.86197853 0.1495707 0.5594983 -1.773104 -2.8013191 -2.2120948 0.79696554 1.9920651 -0.1173214 0.87315917 0.58734566 -2.150865 -0.191966 0.014830306 0.66621834 -1.3661269 -0.9009994 1.0788304 3.1703274 0.87500024 -2.030458 -3.6629872 -0.00010032952 -2.2393522 0.6783032 -0.5363672 -0.6633569 -1.6856899 -1.3702757 0.90696716 1.2066629 0.21442747 0.5148585 1.6318357 1.7474451 0.0059599876 0.7717505 0.46744967 0.48925978 -0.7233884 1.0728381	Buta-1,3-diene is a butadiene with unsaturation at positions 1 and 3. It has a role as a carcinogenic agent and a mutagen.
6971271	0.22211078 1.4335185 0.40380794 -1.8086046 -1.5241398 -2.6601303 -0.52833045 0.6664162 -0.9553045 0.7305681 1.0504855 -2.1268704 -0.45098835 -0.09414524 -0.87883043 -0.9064795 -0.43322515 -0.8778527 -2.9333265 1.0788431 -2.8123968 -2.814951 -0.8115875 -2.24786 -0.99561137 0.32128966 1.0261015 2.40868 -0.570438 -2.3136666 -0.4247802 -2.530769 -1.023307 1.8845816 1.9135684 1.4523047 -0.6741268 2.1609893 -0.84528714 2.6822019 -1.383271 -0.58522725 -0.04783943 -0.3736351 -1.9454823 0.3035313 0.3778462 0.14004174 -0.23655884 1.7361065 2.4596024 0.7140404 1.4292455 1.3675146 0.9781519 0.17306888 1.8638687 -0.15331909 -0.4440841 -1.053173 0.37030217 -2.1911604 1.1731834 1.8220369 -0.5479077 0.22551194 2.0838857 0.19060588 0.39331955 -0.41461125 0.8095677 1.8586358 -2.4197369 -0.43205103 -1.8650517 -0.5747291 -1.2090003 0.5197017 0.21598268 1.4844111 -1.5661545 -1.4691695 -0.8861335 1.0432551 1.1566865 -1.9326292 -0.043967165 1.4637644 1.5424986 0.012543321 -1.1422026 0.3218646 -0.54971147 0.62875277 -0.843866 1.7461611 0.17942634 0.2412251 -0.680954 -0.0906912 1.4476018 -0.9140011 -1.3182102 -1.7257153 -1.123049 -0.51263726 -1.3230742 0.18618274 -0.42070433 0.79639673 -1.4341191 -1.3506392 -2.1431963 0.09421916 0.5937791 -0.27611893 0.44114876 0.73740697 0.6818586 1.0955014 1.5441709 -0.19051382 -1.3241806 -0.45082825 -0.46931213 -1.4776676 2.158531 2.7040172 -0.892482 0.072691426 2.3760114 -0.56860065 -2.0392146 0.5989281 1.1701535 -0.3559579 -0.25941303 -0.008254632 4.1170354 -0.018714339 -1.1053321 -0.37558866 -1.2726985 1.8926697 2.507483 -2.9933922 0.058891453 1.2651411 -0.2882573 0.43053046 -0.07523169 -0.34347424 -3.165203 0.45552698 0.29451755 0.034899928 1.9883624 1.5256182 1.64567 -0.5637169 -2.6010623 0.90078735 -0.07013397 -2.270254 0.38997385 -1.8892937 2.0686283 0.928167 -0.8554075 1.0032499 -0.3927946 2.1328266 0.78339535 0.5027939 -0.5124224 -0.2870782 2.214211 2.0551455 -0.7783545 -2.9388769 1.1787488 -0.33634537 -1.7309496 0.65756404 1.0354208 0.05105903 -1.7176327 1.3588313 1.2004101 2.2473755 2.225132 3.1390476 0.096320525 -0.30220073 -0.93591785 0.2885036 1.4412054 1.1271329 0.40744483 -0.70788264 -1.6096172 0.13238975 0.94945705 2.091955 -0.06837461 -0.46996856 0.88474584 0.2252307 1.2976296 1.069049 0.46467406 -0.6470719 -0.33533886 -0.16869143 0.5376704 -0.32221958 -1.6302904 -0.7990197 0.88658696 0.14524046 -0.2630132 0.773017 -0.6661875 1.7246029 -3.0600834 -0.20865801 -0.08692824 1.0612862 -1.8035566 0.6566203 0.5821582 1.2268816 -1.2210159 -1.0249555 1.8925649 -0.54933935 1.6974626 -0.58971685 -0.6494369 -0.54039764 0.4138374 0.8858342 0.38601184 -0.70889616 2.328528 -0.48291725 -0.79178643 0.73972636 -1.3616683 -0.43812427 2.3721673 0.867437 -0.7595413 1.1259226 -0.49687117 -0.37362933 2.0402236 -0.67537653 0.109842874 0.03182715 1.2724115 -1.5365705 0.39114058 -0.48799837 0.2571984 1.691916 0.7773995 -0.5097742 1.7023757 -1.0072646 -0.12791997 -0.13959147 1.1196895 1.6533663 2.2267897 0.59471697 0.91520417 -0.6326294 -0.8986871 -1.031989 -1.8068877 0.36659336 -0.27333206 0.19873229 2.1911094 -0.033918623 0.010775566 -0.027577605 1.0156565 -0.41683266 3.3226597 0.6802467 2.0329492 -2.4557848 -0.8942895 -3.2224755 -0.9955438 0.32812533 1.6071694 1.08394	(S)-3-hydroxybutyrate is the conjugate base of (S)-3-hydroxybutyric acid. It is a conjugate base of a (S)-3-hydroxybutyric acid. It is an enantiomer of a (R)-3-hydroxybutyrate.
11008231	-0.60146123 0.3156654 -1.817612 -0.458453 -1.6626422 -1.2117753 0.9838529 -0.099705026 -1.6787126 0.7842903 0.8890634 -2.7524462 0.719976 1.1353164 -1.0837958 -2.1256235 -0.015885621 -0.09115529 -5.265496 3.0302033 -2.0581856 -2.2649899 -1.1326406 -1.3714721 -2.7559035 0.776438 -1.8609018 0.18357399 -0.6928446 -3.896311 -0.0452756 -0.0801562 1.2655882 4.301555 2.3447318 0.48572415 -0.24240361 3.2947075 1.0308644 1.8121924 -1.0841254 0.6452125 -0.64419967 -0.9794793 -3.8565416 0.45288515 0.60686404 -0.5554918 -1.4768194 0.02613774 2.7398624 -0.2133103 0.27300757 1.1612194 1.7638451 1.6331074 0.49301556 -0.39090294 -0.4305568 -2.4705036 0.49845687 -2.8643754 2.7944903 5.380419 -1.9723309 1.7442085 1.5258117 1.2976099 0.16898061 -0.1500502 -0.27359307 2.0313725 -4.3134203 -0.45569885 -1.4568088 -0.1896986 -0.6865587 0.58440554 0.49649757 1.5753042 -1.3775766 -0.77564275 -0.32760608 3.3341587 1.1056662 -1.4092009 1.0686692 1.2497666 2.78405 0.14918587 -2.1024013 -0.8503301 -0.43827468 0.48277125 -1.4840913 1.5070617 2.006098 -0.57314634 0.24187985 0.86501414 2.6757631 -0.006266661 0.14979005 -0.9541 -1.6098604 0.28092813 1.4137298 0.33708072 -0.54929775 3.4242725 -1.6903355 0.7599603 -3.624223 -1.3289971 -0.40854222 0.739972 0.7890842 1.04903 0.5764768 1.9340973 0.81623244 -0.87069565 -1.942193 0.52518183 0.39646196 -3.5953329 4.069245 3.442006 0.29256022 1.7890863 3.293097 -1.6242107 -2.3668032 1.3788713 2.4757888 -0.38814393 0.012411132 0.3414021 3.882574 -1.5516204 -0.65456855 2.5458412 1.224209 0.5794761 4.1857095 -3.8896785 -2.8883734 3.3826792 -2.2651951 0.37905797 -0.11688507 -1.9740605 -2.163773 2.128654 -1.4869381 0.8646551 1.2339356 2.8995326 2.352549 -0.76733595 -0.7419271 -0.051480964 -1.2870822 -0.49264318 0.28135723 -2.2938938 4.66416 3.035693 -0.8879665 0.3939642 1.321352 2.5679927 1.4088677 1.0518355 0.7648884 -1.6891656 6.1485925 1.5852373 -2.9133682 -3.2284849 1.6092848 -0.71869284 -1.279104 -0.4008629 2.5902078 2.1366813 -3.678265 1.112014 2.153055 1.139109 4.7188354 2.351898 0.4275143 -3.538556 1.2084486 0.026663855 0.59306455 0.95694697 1.407203 -0.46441856 -2.0667565 0.89060307 0.63256985 0.53153443 -0.26423162 -1.2213436 1.0788666 -0.3515402 2.1564307 1.3203928 0.1364963 1.6335293 1.3020687 0.9194921 2.986883 2.0180461 -2.460052 2.3517265 1.3488609 1.1062751 -0.47903246 -0.6471274 -1.3521521 -0.079332046 -5.3222194 -0.4903803 -1.501869 -0.08780111 -1.2256254 1.5212058 1.8031286 4.357264 -2.0339644 -2.1656265 1.6054177 2.3185236 0.36303502 0.43700737 -1.248677 -1.0592071 2.2848067 -0.03072901 -0.41391665 1.0253599 -1.5900652 -2.4715168 0.61900383 -1.2679526 -3.4704201 -0.22985703 1.3380082 1.3983637 1.6514449 2.2581995 -0.8622713 1.475889 2.2087383 -1.7601358 0.4088832 -1.5966244 -0.5011003 -1.0550646 -1.9038866 0.060030315 1.5747346 -0.72285086 2.2026484 0.4022438 2.0956025 -1.1713402 -2.0604813 0.16301253 2.9498427 1.350116 2.3870008 -1.8401988 -0.7098744 1.4618865 -1.2642542 -2.0634243 -1.9949918 -0.5750669 -1.4578489 1.3958113 2.5135798 0.053235445 0.83766717 0.36481607 -0.077816844 0.30152658 4.815961 -1.624714 2.5907705 -2.3929095 -0.20881385 -3.3558054 -0.8727085 2.9160712 2.2241523 0.11963117	3-(trimethylsilyl)-L-alanine is an L-alanine derivative that is L-alanine in which one of the hydrogens of the methyl group is substituted by a trimethylsilyl group. It is a L-alanine derivative and an organosilicon compound.
56927732	0.018754128 1.2141408 -0.5439538 -0.5727934 -2.5001998 -3.5914462 -0.5970125 -0.047158033 -0.27348426 2.2460537 2.3361485 -1.4902545 1.7082945 -0.3984989 0.6479312 -1.4058325 1.0436049 -1.1485033 -3.9330757 1.7551084 -0.20175868 -1.4314026 -1.4418179 -2.4247644 -2.3537488 -0.1721156 1.4550495 4.567114 -1.473531 -2.1981456 -1.6855069 -1.1459743 0.114768654 2.8006291 3.0115106 1.0182291 -0.27606004 1.6088874 1.9132824 0.9794728 0.17624655 1.3251374 -0.0107277 -0.85142934 -2.0289094 -0.8260967 -0.55573666 0.09904549 -0.5643246 1.2920288 2.2604892 -0.6315626 0.60264426 1.0991155 1.6776708 0.5982718 -1.0801327 -0.29596326 -0.09544185 -1.7919068 0.1517415 -1.1429784 0.25986406 2.5834708 -2.2846901 1.5427551 1.0277978 0.39750376 1.3964267 -0.16261174 1.8873146 2.5834408 -3.976096 0.5493169 -1.3069828 -0.30797565 -3.959003 1.6316867 0.2233361 2.1143878 -2.204321 -1.3233902 -0.61250496 2.5979953 1.5177896 -1.8179904 -0.5938145 -0.12355779 1.6204437 -0.050395217 -0.84343636 0.4426137 0.5437663 2.030744 -0.8601297 -0.79523647 1.9527526 -1.50874 -0.37774247 -0.88348883 2.4949422 -0.35561365 -1.5589978 -1.1683393 -0.7066617 0.4014665 -0.41548246 -0.9236537 -0.0036601955 1.9871519 -0.45030704 -0.0038927384 -2.5205162 -0.73633224 0.16339533 -0.022760902 -0.021473408 1.4304162 1.1136321 1.9650713 0.42096338 -0.1339314 0.42963704 -0.39595756 -0.0018755347 -2.8775547 2.9036198 1.6736642 -0.99577695 1.5676578 1.6557493 -0.5708535 -2.773785 2.3950348 1.7201115 -0.45745248 -0.3727212 1.0087491 4.1627436 1.6550679 -0.76209635 -0.048797198 -0.31206197 1.8081619 2.8600795 -4.1283984 -1.860615 1.997572 -1.3297648 0.19663467 -0.446616 0.034474872 -2.0339885 0.88806725 0.84474456 1.0681279 1.0634867 2.3644648 2.6381865 -1.1016583 -3.5198042 0.9616546 0.19903846 -1.4575714 -0.010129139 -1.2855179 3.398034 2.9068925 -2.9866798 0.2917654 -0.20675077 2.734135 0.3502893 1.5151763 -0.45838752 -0.35934126 3.4150105 2.809654 -0.43945652 -1.4579853 0.26731533 -0.49482575 -2.665602 -0.25789332 0.49284983 0.47726905 -3.3181837 0.073349565 0.80578077 0.83824337 2.1846085 2.3353138 1.8429925 -0.8430428 0.26452917 1.9305912 3.6447563 0.026636302 1.5742524 0.6836299 -1.4699405 -0.25024348 1.0262696 1.7880057 0.35110843 -1.1351181 1.2085042 -0.5143881 1.3626008 0.9183977 0.022527218 0.46506673 0.3783667 -2.041825 1.6526731 0.53885084 -0.87815946 -0.0055734515 2.0461018 1.2193022 0.3600662 1.5218581 -1.1947417 1.6823114 -2.888393 1.1184193 -1.3720877 0.94357985 -0.9847994 2.226965 1.1514359 1.6187481 -0.9785905 -1.258835 0.59444994 0.8362412 1.1847228 -1.70189 -2.6736639 -2.017453 0.12865698 1.3007747 0.037835002 -0.79437524 -1.2890339 -0.6596532 -0.6475534 -0.40267903 -1.4878006 0.063562974 1.4976625 0.92434907 -0.5825037 1.0263315 0.4784671 0.9823804 0.40035835 -0.75415504 -0.0036636516 0.1529961 -0.44538233 -1.8255081 -0.9432131 -1.377797 0.13619807 0.6013903 1.8350523 1.2646761 1.3839357 -1.248428 -2.0198877 -0.37595105 1.0978429 1.9414176 0.26775748 -0.22929053 -0.45215368 0.6367989 0.23598015 -0.61964273 -2.7969105 1.616361 -0.8350241 -0.50395393 0.82097757 -0.79627067 -0.39770064 0.63441736 1.1754378 0.61525553 2.527842 -0.2260094 1.1852349 -0.5675892 -0.3911117 -1.88208 0.9003793 0.77459204 1.5626708 1.264362	(Z)-2-methyl-3-aminoperacrylic acid is the peracid of aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and a primary amino compound. It derives from a (Z)-3-amino-2-methylacrylic acid.
5318599	1.2997255 2.3469694 1.3742746 -2.499993 -0.1778239 -1.5081095 -2.310267 0.75733954 -2.78202 2.6933913 3.8592713 -2.8635902 1.3624066 0.6034908 0.31794497 -1.2386528 1.3447214 2.0599332 -4.018049 0.2779575 -0.5839331 -0.83948606 0.23211372 -4.159955 -1.5590231 2.005084 0.48361808 4.3647194 -1.98704 -2.442562 0.5014395 -2.0708983 -1.0679313 1.9624546 4.4754443 2.4273415 -1.0352439 3.859867 -0.33858788 1.6260514 0.17978248 -3.4055214 -0.27401513 -0.9793821 -2.7793186 0.8622701 -0.2824714 1.2123125 0.17639472 1.9699314 2.1259258 1.3873354 2.5261364 1.7914656 0.5081483 -2.441438 -0.3080093 0.06614156 0.19861738 -1.9467409 -0.36931196 -3.5371947 -0.15327775 4.869309 2.1256056 0.04173994 -0.021348909 -0.9998247 1.4094408 -2.3278756 0.63540196 -0.8753742 -1.6362255 1.013923 -0.34026867 0.58047396 -0.9354416 3.569964 1.1322669 0.02655736 -1.327035 0.3174317 0.5825681 3.3391795 0.48860806 0.08718908 0.57973564 -0.07670006 4.827256 -2.900568 1.1890432 1.5798216 2.814286 -1.2355928 0.0072564483 -0.08839232 -0.014117195 0.90863836 1.5501363 1.7417806 1.6531292 0.88368034 -2.1754286 -0.07011589 -2.7281063 2.628255 0.3738996 0.7314569 1.5986184 2.9077675 -1.6941085 1.1990787 -3.4378598 -2.2995532 0.2852423 -0.088861585 -2.2070749 2.3872778 2.3436708 3.5542839 4.7521424 0.99000967 0.12024838 0.39581546 2.4424405 -6.2875276 2.8425465 4.331748 -0.8302529 3.5916007 3.4154897 -2.5158544 -2.0656664 1.514579 3.028534 -0.690983 1.5936246 0.61490464 5.0681663 1.483331 -2.5308669 0.78283733 0.77408546 1.4073101 3.7935896 -5.835313 -2.039851 3.8809898 -3.419699 0.56166303 -0.15771869 -0.35304427 -3.9119205 1.2561252 -0.96715194 0.69813657 1.1077815 3.644827 5.8621445 -1.0376778 -4.131792 1.6973006 -1.3649591 -2.3928487 3.111962 0.68428576 1.9724585 3.610904 -1.8666035 2.590602 1.3985708 3.8024285 -0.27027634 0.81425196 -1.1694449 0.6186539 4.3844786 1.8820565 -3.2776744 -2.7664952 -0.44314364 0.73720676 -1.9697013 0.17785081 2.5695913 0.7700132 -0.48139524 -0.26488447 1.2923579 2.3414557 0.35498363 4.581289 -0.3878306 -0.18823811 0.94276774 1.7297952 1.649698 1.3181611 2.1123788 1.3805244 -0.071125984 0.37839556 1.0941803 0.8463959 0.9320637 -2.0492382 -0.082643665 -1.3417934 0.49757588 -0.09395621 -1.6507503 0.5075002 2.2794561 -3.7192316 0.7063601 -1.1542053 -0.55787814 -1.4501402 2.7433984 -1.6786326 -1.0923271 2.8324664 -1.930201 2.0218437 -5.890108 1.1302086 -2.4655764 -0.37601492 -1.5171745 1.6892664 1.3905562 0.41071752 -0.41726065 -1.5828626 0.42821917 -0.32228634 3.3740222 -0.70885134 -2.8616633 -1.3788793 -1.2779112 -1.059884 1.0311157 -0.75489813 0.8244327 2.0383372 -0.055721566 -0.12648973 -1.4906081 3.965147 2.5867462 0.3259211 -0.43132538 0.5736792 1.7571064 -2.2367768 2.8859344 -2.0793996 -3.2292893 -1.9521341 0.75250417 -2.050449 -1.4295957 -1.6411712 1.4881715 0.5838235 1.8143544 -1.6106019 3.137454 -0.95947886 -1.4634846 -1.5369854 -0.23101962 0.8844922 0.011867642 4.729917 -0.7405444 -0.119290814 2.9089212 -1.6228328 -2.6145053 1.4917953 -1.7951314 -0.11645411 3.185956 2.0782428 0.4660565 -1.312699 2.8441212 3.2212956 1.9696978 0.9275799 2.6051407 -0.3768221 1.863403 -1.9360218 1.2006168 0.4467208 1.026715 1.5876514	(E)-oct-2-en-1-ol is a medium-chain primary fatty alcohol that is (E)-2-octene substituted by a hydroxy group at position 1. It has a role as a flavouring agent and a fragrance. It is an alkenyl alcohol, a medium-chain primary fatty alcohol and a primary allylic alcohol.
135886632	2.4356325 21.171728 0.4605411 -0.41151586 7.4440455 -27.570915 -6.954421 13.866016 15.688036 8.38229 9.408672 -18.780348 -6.980587 21.404663 7.405814 -3.8058443 5.973109 -3.529004 -36.96125 14.294717 -15.167447 -14.354289 -22.715765 -7.1028595 -15.597056 1.3277577 -4.5897207 11.942519 0.815788 -13.061602 4.060188 4.278178 6.5094438 8.976554 22.683323 0.98931795 1.7155294 12.980679 5.364716 -8.806735 -10.889208 4.9399114 -5.942228 -5.594209 -12.912845 -0.39668614 5.198508 2.6482797 2.1086388 10.637279 15.747413 -5.5573745 9.308491 9.700697 14.452608 -5.83992 -2.5661285 -4.032956 -11.311648 -9.961804 1.8850474 -6.7854595 7.913961 8.965355 -9.826854 0.14874502 2.2701886 5.77252 2.2581074 2.4459603 0.96741855 2.7920647 -16.819433 3.901274 -1.6082394 2.3933668 -16.924288 16.066013 5.310792 7.718919 -4.605771 -10.334083 2.3689058 8.6065035 -2.453646 0.6070278 15.899511 5.1582046 11.099122 -13.312267 -5.199022 -5.9567513 4.854485 -1.9537421 -6.2609196 -1.6315289 11.248168 -2.1521032 1.2202609 -2.3039231 5.2932725 2.5455353 -17.850952 0.6652259 9.17359 -2.6634746 9.042858 -0.05290269 4.4523044 14.317502 -12.519652 -0.6758853 -4.0760074 -5.689866 21.384811 -6.457885 -0.39493743 1.652054 19.322155 12.20462 17.26229 -1.994949 -30.19544 -1.3484741 14.055597 -17.107647 30.338123 10.344645 -5.9689755 16.17211 6.260239 4.796801 -18.718864 19.379097 33.464058 4.311756 10.729067 -2.830343 21.241245 20.899422 2.1524587 -5.749522 6.3984046 13.107831 26.353945 -9.121165 -7.946197 26.40053 -23.306347 2.533014 19.229982 1.7084808 -29.330107 -0.15272619 -5.9732366 6.050693 24.058424 15.862486 18.946901 -11.7317505 -9.173531 -1.6960453 -24.5755 -5.9014244 6.0609274 -15.189773 37.63481 9.201966 -8.342992 -4.3659472 6.5984516 1.1110094 18.042154 -11.372677 4.1500864 -3.317848 12.975833 1.6224027 8.426761 6.8567753 -5.52763 -0.60747826 -2.4558554 -7.8376646 16.156172 -5.8310866 0.33171755 -6.3818154 0.44794244 -9.88755 19.908577 2.6147063 0.94523704 -1.8147421 -6.778237 7.4779882 -3.1732192 -8.983826 -4.533277 -2.6715765 0.7833363 -9.93426 11.476058 15.045444 7.8588543 6.567939 2.0875673 -10.254419 11.043719 12.696373 5.776912 6.917417 -2.465952 12.5073805 -0.7074161 14.906761 4.242685 10.858736 4.257865 -6.4772835 -4.010502 -26.01437 -7.1088467 4.588903 -10.645415 -14.81365 -5.133721 -8.568319 7.677634 -8.058196 -2.444745 10.320352 -0.4041336 0.9609683 -4.6586657 1.6664481 16.076862 -1.6103886 -2.9446566 -5.758567 2.0405657 -10.926622 -8.126116 -1.5664388 10.164625 -1.5608225 2.1250749 -8.963527 -0.8023688 -5.186755 9.748634 8.009738 5.434905 2.0927649 1.9392824 13.8785515 -2.9658968 -24.40269 -7.473924 -3.134089 -8.565795 -5.988194 -2.2714434 6.067845 0.8069371 -4.9554114 4.6261225 3.8249216 1.3454903 0.55002105 2.4608445 8.9052 8.4684 -5.639982 23.543291 6.515244 5.3048463 -12.063048 0.2026852 4.342243 5.7739954 -10.959552 -3.2537422 0.397781 7.1026196 -16.140097 -2.266299 -9.83888 6.423135 -7.769837 4.9499736 -5.3926377 16.19822 -7.206291 2.731898 -12.104998 -5.568209 2.9497013 0.5222234 5.043431	Poly[(GA)] is a single-stranded RNA polynucleotide consisting of a repeating unit of deoxyguanosine and 5-methyldeoxyadenosine residues, with all residues connected by 3'-5' phosphodiester linkages.
442430	0.46711132 2.0832334 -2.3430936 -0.8981103 -1.8147881 -2.167774 -3.6685014 -0.31586438 1.1196766 2.6348298 0.57435954 -2.1473958 -0.82282865 6.263891 0.5465609 -0.064633936 3.5970016 -0.71825564 -5.560952 2.9233854 -1.8218201 -4.9795485 -3.668388 -1.1338612 -2.8588846 0.41516742 0.37887508 5.8438478 0.28808296 -2.748133 1.4926171 -0.7416915 -0.042524114 2.5403795 4.8268757 0.07353866 -0.40239328 2.5101905 -1.9511787 -0.40545294 -2.1852705 2.3444505 3.3533475 -0.7932788 0.03309755 -4.2904224 1.1274015 -0.96261656 0.32476217 3.7707303 3.7540216 -1.97086 2.2787318 -0.12490933 1.545863 1.1013134 -1.1724758 0.7643355 -0.5932583 0.788394 0.88112974 -1.7666774 -2.0104127 3.6127362 -0.970537 -0.100359835 1.672366 3.6764846 0.96820843 -1.1349037 -1.450155 1.5398964 -2.392548 -0.6687503 1.1400099 -2.504654 -3.3488371 5.3271646 2.1658568 3.0224967 -2.1184573 -0.6232726 1.9678173 3.0922015 0.917848 -3.1500952 2.6533446 -3.1746507 5.574508 -3.3254516 -0.34733897 -0.08201417 -0.14358605 0.6686172 -2.729856 1.0855756 0.21962985 1.6131202 -0.8608232 -1.6328443 0.76384133 -4.17159 -4.6208043 0.03479546 4.8518963 1.2049965 -1.0904409 -3.120128 -1.9713581 1.8857921 -1.9510012 0.120514676 0.031901177 -1.0560441 3.8353498 -3.404221 0.82874334 0.7282363 3.2444975 2.370443 0.4373382 0.31784165 -1.794198 -1.3247992 3.416965 -5.3066535 5.871673 0.76948345 -2.253983 2.6174421 2.9758344 1.4624346 -4.3494043 1.8358185 5.592792 1.5049827 2.6097121 1.2399803 2.514621 4.639257 -0.8848805 -0.8491082 -2.1604388 1.4956279 2.089071 -0.79251754 -1.179547 2.513505 -3.457348 -1.0534934 -0.0054052025 -0.82161516 -5.578634 1.8098203 1.2745807 -2.2522023 3.9315886 1.1355807 1.8092824 -3.1572568 -3.9547393 1.568451 -1.8708735 -1.3561463 -1.0472875 -1.4163929 4.6799707 2.6295488 -3.053026 -1.8093414 -0.53432953 2.2619705 2.0668542 0.61259735 -2.1415088 -2.12428 0.19995604 3.501103 0.12771302 2.000743 -0.2747275 1.8902316 -3.5860283 -1.8010027 0.5537738 -2.1461349 -2.5299163 0.9142911 1.6915636 0.81506246 2.235008 1.3817027 0.70182335 -0.7071571 0.4827919 -0.09297353 1.823767 -0.51848114 1.1354651 2.518392 0.39588857 -2.2692235 0.52044886 3.8603015 1.3621039 1.4995438 1.1575243 -1.806754 1.2550968 2.13188 1.5095079 0.595073 0.61044675 -1.6661983 0.14031993 2.2814147 0.22001703 -0.093753934 -1.3838232 -1.4210029 1.0397594 -3.7441673 -1.1594813 0.5515046 -1.3952482 -2.8195117 -0.48855162 -1.1486064 -0.4906934 -0.22135554 1.0005921 0.8769119 3.46023 -0.87305844 0.28201094 0.36953887 0.33427435 0.5860364 -0.5103521 -2.3354745 -2.5564578 -2.712139 -2.8329132 0.6679459 -0.65838635 -1.696444 0.46792907 0.6329452 -1.9675984 -4.358613 2.1212 1.6215472 -0.7734798 2.3778114 -0.12828559 2.6687725 2.7155073 -2.5089905 -0.1915001 0.22836183 -2.9877589 -0.46872294 -2.7045078 -1.1895163 -4.138467 -0.60499585 0.12543634 -0.3806468 1.0452106 1.5706022 -0.46119043 -2.6380568 -0.7000061 1.7603495 2.7158937 -2.8046083 0.15829107 0.69664574 -0.28846085 -2.1394103 -5.99701 -1.7716837 0.0002603531 3.2477596 0.59285617 -3.8722749 -3.8905323 -0.32384437 3.6976402 1.3898424 -1.4661072 -1.1175517 5.6406136 -0.17307858 -1.0014502 -5.9674563 2.0767314 -1.8141907 -1.7559531 4.2527447	Trans-cis-nepetalactone is a cyclopentapyran that is (4aS,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It exhibits potent repellant activity against house dust mites and mosquitoes. It has a role as an insect repellent, a plant metabolite, an antibacterial agent and an antifungal agent. It is an iridoid monoterpenoid and a cyclopentapyran.
92133	4.6768312 20.660946 3.2010176 -5.7650304 6.0151176 -25.169136 -1.8999368 15.1976385 6.5862107 12.565555 13.231518 -13.519866 -1.4723027 8.795004 5.6933393 -8.477282 8.848831 -1.6132649 -33.17269 15.283005 -19.01657 -18.141485 -19.521883 -15.510388 -15.926253 6.389764 4.6866903 16.97881 -7.105947 -14.64558 -1.1252549 0.0711907 4.900962 16.823997 18.133696 7.860432 4.502235 18.534334 1.147829 3.863129 -13.186302 2.9698644 -4.74569 -8.031199 -20.072592 0.19644083 7.490722 0.6307249 -2.7521238 10.208513 19.59245 -0.56126475 11.827681 12.0265045 18.257187 -3.823025 2.486969 -0.70378846 -8.088023 -13.278657 5.1156764 -12.053868 12.127061 16.111137 -7.234482 -0.9647748 6.5378437 2.2070575 5.8736978 4.4937196 1.644937 9.596572 -21.170258 8.546208 -0.83681947 1.5922196 -18.646097 8.74764 5.4996066 6.867269 -7.9956927 -10.875217 -1.3974423 8.87185 2.2142751 -3.0349252 11.217902 7.4668784 15.151629 -10.05349 -5.2448006 -1.8468633 7.221592 5.235175 -5.970115 -0.44275784 14.726162 -3.2509406 4.9103174 1.8106086 9.750267 8.024377 -12.449271 -2.9171643 -0.77462596 -2.812782 0.47532845 -0.42819887 7.052481 21.325886 -17.255116 -4.733123 -11.934217 -2.6666403 12.960042 -3.0261884 -2.0170496 2.272545 11.882522 13.345861 15.810332 -1.317193 -25.334648 -0.8923125 10.656878 -20.19772 28.509733 14.556162 -4.5516148 20.175789 12.536257 1.865697 -18.101755 19.060379 27.274746 0.6843982 7.1074176 0.40189326 28.639822 16.937473 -1.189484 -5.4654217 4.7188563 17.42118 27.705585 -23.349258 -7.618655 25.784678 -24.043062 4.820946 16.54321 -0.0811999 -24.729946 4.154837 -7.229985 5.9410543 21.29244 21.011137 24.495325 -12.58754 -15.902788 1.017701 -22.182123 -9.497252 7.774653 -12.422588 31.817308 11.546616 -16.165077 -2.4548488 6.830151 11.042643 13.482156 -6.313693 1.5424682 -6.316459 25.241257 10.010131 -2.0311766 -3.4446502 2.5068545 -4.036348 -7.763638 -0.920401 16.2179 2.1956608 -2.651541 -4.3223915 2.2242599 -1.7249861 17.235834 11.436638 4.4021435 -5.557806 -5.614353 7.7897396 3.9089885 -2.9006014 -2.6870062 -2.8737361 -9.068585 -10.30934 12.506587 17.061417 2.0457127 3.3677018 2.8839447 -3.0820718 12.415137 13.8216715 5.381131 5.6007657 -0.1189011 3.2184677 3.0613544 11.8615675 -7.035842 7.7731867 13.574686 -0.9450688 -3.6182463 -8.081307 -9.011726 9.524359 -16.263441 -10.1662655 -5.659383 3.7923143 1.1721983 -2.3144054 -0.045518972 12.198348 -8.009196 -5.598019 -1.0865029 2.6005843 17.978123 -3.5777678 -4.080853 -5.4986477 6.1922975 0.69000703 -2.6028256 -4.6014132 12.024452 -4.302775 1.2911531 -8.839258 -4.186347 -2.119078 15.447957 8.097314 4.1972103 0.8029505 -2.7202556 8.305052 5.5065002 -20.422127 -5.2805943 -3.32232 -3.072137 -10.671738 -4.4640656 -2.0972195 5.499276 -3.7218087 9.258864 2.5370548 8.6229515 -7.6238937 -0.6364479 7.1542783 14.431761 -1.4126487 22.421974 6.132558 -4.210537 -13.37196 -1.7823231 2.1886263 0.7527985 -5.5271025 -6.451332 0.17783268 12.216641 -11.008933 -0.27054286 -6.499982 10.009166 -5.925911 15.47678 -5.5937276 15.6643 -6.0917506 2.0068765 -17.95867 -2.3121963 8.040892 8.393528 7.9117436	Succinyl-CoA is an omega-carboxyacyl-CoA having succinoyl as the S-acyl component. It has a role as an inhibitor, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a succinyl-CoA(5-).
8385	0.7263392 6.3680677 0.75947046 -2.1354795 0.8476236 -7.5395856 -5.749867 2.0846994 -0.5355326 2.5507967 8.530501 -5.849049 0.8886739 4.1915164 2.3532288 -0.84252876 -1.7337626 0.224487 -5.6045485 4.328636 -4.4946218 -4.332846 0.15100929 -4.243522 -3.7055838 -0.6278067 -1.2863678 4.1542883 -1.7441328 -2.418188 -1.8306531 -2.484798 2.12617 1.6995057 0.06788189 4.640642 -0.3845035 4.1980953 0.9117086 1.865079 -2.2163866 -1.1495626 -0.5659131 -1.1037736 1.0359246 -0.12551367 5.950759 -3.8463364 -2.5645661 -0.04473323 6.471198 -2.084168 2.400342 3.8080702 1.0765886 -1.4648411 0.4095791 -1.7645235 -5.436288 0.49401343 0.63346267 0.08842353 -0.9614737 -0.37740257 1.577939 1.3266104 3.0701966 2.243167 0.23066169 1.0078129 1.0915271 -3.0602565 1.4694773 2.4526653 -2.016255 -4.0072846 -2.247649 4.148362 8.048804 0.72547734 -0.50587994 -6.4756823 -2.1643674 -0.56643873 2.1396484 -3.833564 -2.0649655 0.1813387 4.0014477 1.822336 -1.0337887 -1.5426068 0.20959553 1.1324835 -0.59750396 1.9193547 3.9384837 -3.082231 -2.0377655 0.23614028 -1.555911 -0.30442405 -2.5309143 -1.847827 -2.5085046 0.15522519 0.65156853 -6.072115 4.6451454 0.4416529 -6.4857826 -1.5839138 -1.6441929 0.38091904 2.333225 -1.5579786 -3.6847782 -0.86413056 0.8136809 3.0889678 4.369523 -0.62762636 -4.123299 -6.211441 5.953006 -3.3062923 4.2328534 4.1231976 -2.209704 0.8812663 -1.6299369 -4.129849 -4.746677 2.2280278 0.9741421 3.5480497 1.5190705 -6.5018034 3.9529288 2.1019542 2.0826912 -0.8613652 -1.708702 3.1139858 7.4361773 -2.611125 0.12237845 6.04732 -1.2402843 0.52196306 4.0585346 -2.4334671 -5.131528 -2.2378483 1.0523227 2.1791396 3.4636867 0.22673409 -0.31011522 -0.52203023 -3.8050828 0.44037497 -4.1452165 0.31317645 3.5711842 -2.7131019 5.607306 4.68807 -5.689789 -4.9008207 3.7121825 1.9700906 4.054569 -4.48302 5.286983 -1.4251602 8.102396 3.3886783 -3.6920428 1.6426039 2.2984633 0.07195685 -4.8386965 -2.4650922 0.43142077 1.2548774 -5.4532666 3.2147527 0.42321417 -0.13752718 3.330699 2.1199622 -0.86860305 -2.4248357 -7.955504 -0.5615956 2.1900635 -1.9148856 -1.3285623 -0.941327 -3.2066367 -4.7583666 3.634141 2.962937 0.78955007 -0.63684094 0.8977088 -1.2279751 3.4151537 4.892878 -3.4009595 4.27947 -0.9002196 2.7691343 1.950463 -2.2533276 -0.54295427 0.8827082 -1.0554374 -1.1479957 2.2905703 -3.6272407 -3.9048731 -2.3629746 -1.756586 -2.0724866 10.346027 -5.004883 1.7457002 -5.0156326 0.60113585 7.493591 1.5817276 -0.2722885 1.040868 1.0147533 -4.4386077 2.214958 2.172335 0.9202576 2.4383845 -4.155514 -2.9043288 0.7858423 1.5864701 -1.2590848 5.410043 0.5639654 -4.0311337 3.1303682 -1.2253675 5.944588 6.710751 -2.8983066 -5.951993 -3.3730445 3.045466 -4.866749 1.1797359 -6.2275844 1.6899508 -2.920735 -0.13664898 2.9732025 -3.4413826 -1.4246414 -1.4518778 2.5532186 2.2588046 3.6578417 2.329412 0.34765816 4.843745 6.7295666 8.87928 -3.2383654 6.227167 1.3708682 3.2305021 -0.72378874 -6.718315 -3.9643269 -5.0045676 3.0812137 4.5767903 -2.0762024 2.608958 -0.82843363 1.6730944 -0.74275357 5.596351 3.07061 3.4586735 -4.211923 5.8727818 -0.006037917 -0.9232898 -1.0614134 2.5848224 2.8289933	2,4-dinitroanisole is a member of the class of dinitroanisoles that is 2-nitroanisole in which the hydrogen para to the methoxy group is replaced by a second nitro group. It has a role as an explosive.
91666362	-0.9466493 5.7235665 3.8183894 -0.707394 -0.6196377 -17.474707 1.5457911 -0.1671121 9.014984 3.7999616 -0.017266218 -4.447308 -8.15052 4.4838357 3.2124953 -2.5897505 2.631396 -5.778436 -17.06374 8.602324 -6.3857126 -11.261893 -9.079635 -4.6870384 -6.6174736 3.3783388 1.7369181 3.9193094 1.2658806 -3.6706135 0.7870737 -1.8626733 2.6741168 7.6846757 14.280979 -0.36428833 -3.8473134 7.1594934 2.093791 1.0963986 -9.664482 1.5571512 -1.6539875 1.3964397 -1.837291 1.0493296 -0.20333734 4.5276494 -2.1103127 15.807733 6.847697 -2.9161615 8.33966 1.1496104 11.916497 0.68843216 -3.5691478 6.1616015 -3.9414666 -0.6157695 3.6063733 -5.4706507 -0.41537404 3.7539248 -5.086767 -0.18686411 3.0722373 4.203115 -0.94195455 -6.5884447 1.2943635 4.419881 -7.4693036 1.8967736 -0.59570765 -6.2257624 -13.912608 8.082558 -0.8010315 2.3685215 -6.6503572 -7.5633907 -3.9856548 2.2740974 3.820273 -2.1375122 7.0162263 3.2139096 4.3476133 -1.4430113 -0.28077 -0.369174 -1.7460564 2.433993 -2.8649018 -3.8367264 6.3281913 2.4172416 -0.11164512 -4.182492 7.4936986 -1.7831805 -10.858782 -0.3616617 8.372737 2.8192708 -0.6063575 0.4592996 1.2352723 2.188779 -5.9877024 4.5142055 4.038852 -1.178797 12.921999 -8.029409 -2.3587809 2.8433385 9.433721 6.0112233 8.871948 1.3545356 -9.753322 -4.120878 4.5279527 -15.043793 12.777413 6.416685 -10.02738 5.099569 0.31204018 3.1765275 -8.751664 11.571743 17.039576 4.3153434 6.138268 -2.6800776 12.028617 10.054941 -5.6784725 -0.66712844 4.0176344 4.3021326 17.025375 -4.5333905 -5.1005273 11.970138 -8.870502 1.6579849 7.37321 3.7185445 -7.3116426 0.4872786 0.33649477 4.9183946 14.961041 6.091778 13.542382 -3.5264735 -14.378645 1.7602608 -5.535487 -0.48694608 4.4991875 -3.933325 22.018284 5.4996376 -9.179635 0.20919946 5.7695603 8.490934 6.047641 -1.9662837 -1.8946583 0.76236653 8.779607 9.1820545 -0.50584006 -1.1590528 -7.554247 2.4839911 -8.606845 -0.90155756 0.13305539 -4.6614757 2.2867835 -6.9330444 3.3903644 -0.19379431 5.916566 5.318277 1.6945627 6.4723587 -1.7670305 6.1022916 1.9167737 0.79131275 1.4791781 1.4523724 -0.1903669 -0.82150364 4.5683084 11.101308 4.033284 -0.37060565 -0.84749496 1.3556256 0.40181667 7.2486863 1.1522105 -1.7520155 -6.289535 -2.697551 -3.3861556 5.743073 -1.7881936 -0.11203286 3.4946394 -5.2150064 -1.8724862 -2.5586452 -0.36692834 7.809241 -3.1250205 -8.879306 -7.346621 1.0269666 2.4309762 3.095408 -0.13319784 3.0805988 2.190287 2.7354198 -1.150848 0.34728295 8.882006 -0.9909921 -8.905675 -3.523422 -2.3730497 -2.339882 -2.633514 -1.0368962 6.401262 0.9555261 0.90683484 -3.9290228 -2.7444243 -2.214149 3.6616743 2.3520043 -5.95759 6.0457373 6.3070946 7.776808 0.55722004 -13.540442 -3.9044933 3.8498473 -5.5625024 -4.124657 2.5035148 -0.5762994 0.77941227 -2.7742786 5.46272 3.968915 8.199144 -0.06747645 0.2479819 1.3282955 1.7990057 1.307149 12.084149 10.382634 0.9287553 -5.6904564 3.748176 4.7805476 1.2030963 -3.14701 0.8000004 -0.6664361 7.94702 -7.774903 -5.3408794 -3.5574992 9.674544 3.4458902 4.367966 -4.9405055 13.14625 -1.7435893 2.1676784 -12.250883 -1.9890605 -4.1880364 7.325071 2.5613132	Heparosan D-glucuronic acid zwitterion is a zwitterion derived from heparosan D-glucuronic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a heparosan D-glucuronic acid.
51000416	-3.4431684 13.451102 6.1666493 -0.08263785 -0.149638 -32.589607 2.710062 -1.8067706 19.345118 5.5447435 -2.304452 -9.196164 -16.567516 14.155361 7.9580746 -3.761188 7.9329786 -12.972785 -39.958447 18.486256 -10.009927 -23.025333 -17.367205 -7.919169 -15.946333 4.880873 3.065117 9.959155 2.8892908 -8.289385 4.1143804 -2.8623564 4.48959 14.512443 29.079971 -0.72854173 -8.241217 14.835937 1.8891089 -0.12279086 -19.165638 4.880989 -4.093279 1.7138758 -4.938266 0.29498228 -1.4331932 11.246638 -1.8787248 33.588196 11.40397 -4.6200275 15.558183 0.93017393 23.197556 1.417945 -5.7177925 15.330698 -6.130139 -3.46416 6.1694574 -13.50437 0.9860527 10.329065 -8.743491 -2.064106 6.902818 7.8989935 -3.0614905 -13.201923 0.91007066 8.559154 -13.70002 6.860603 1.5223196 -10.380028 -25.45415 19.231283 -1.7167804 4.2856574 -12.472952 -11.06826 -7.253365 4.4602656 7.9816675 -3.1375265 15.541504 3.985884 12.621107 -6.326408 -1.2811334 -2.9327154 -1.4867041 2.9756992 -1.7656122 -7.226337 12.40759 6.0381193 -0.057221904 -5.5623956 14.754301 -1.7693163 -21.68047 -0.698247 16.961176 7.088492 -1.138405 5.2866 2.302091 5.4204683 -10.603444 8.997435 7.639868 -4.174898 23.458406 -15.005051 -7.9730253 7.7793756 17.246479 12.393196 14.826601 5.5853257 -19.83282 -5.3351555 8.627879 -31.109467 24.124357 12.920637 -20.807241 11.713087 -0.08335304 5.6571307 -18.043293 23.643295 34.83515 7.034719 9.184838 -4.8794565 22.38472 21.009943 -14.126029 -0.002915386 6.5415435 6.05755 34.441303 -10.232834 -12.956728 23.823906 -19.610216 3.368572 14.795872 6.2392793 -15.785704 5.866862 -0.25741914 9.78046 29.387592 15.659162 29.260077 -7.4293637 -27.22787 2.4058774 -12.6641 -0.9283145 9.022463 -3.4862783 45.501232 10.508809 -14.790165 -1.1654303 11.637662 18.030207 12.419306 -4.723633 -5.4469967 2.6593616 18.643408 18.986006 -4.7030573 -1.4696726 -18.15453 3.5312254 -16.176516 -0.24678706 2.0944238 -6.851241 6.7687287 -13.119506 5.667232 -1.5326095 9.5976095 9.070013 3.4021308 10.698232 1.8718677 12.46078 3.1634526 2.2498279 3.1696887 3.2757819 3.7506151 -0.88888234 8.99928 20.690218 9.755996 -1.3061818 -4.605876 0.055925235 -0.2111914 12.82715 5.3115573 -3.8317802 -13.476708 -5.621252 -8.906293 12.979818 -2.7045546 1.5339637 7.5419664 -11.464319 -3.9904482 -4.997018 0.9590608 15.380479 -7.001437 -16.766525 -15.191506 4.015521 7.9770694 6.6774006 1.7792612 4.5522118 5.9718127 3.8727052 -3.1681247 0.36039186 18.670975 -0.747792 -21.229921 -10.4248 -7.6385665 -3.6487017 -1.6890237 -2.037455 15.10407 4.6505914 1.5430982 -11.537044 -3.881492 -4.094733 5.7572126 5.2002683 -11.353939 10.148433 11.988279 14.167177 -0.3239135 -23.368504 -11.250852 7.597254 -12.460837 -9.388676 4.5115213 -0.37782782 2.9742608 -6.395093 12.392122 7.035845 14.948297 -1.9567511 2.07976 0.7204976 -1.0099585 0.2730712 25.3058 23.838758 -0.91183794 -10.90848 10.83774 9.2342615 2.243105 -5.513501 2.5391364 0.73313683 16.756308 -13.712667 -11.584562 -6.972756 19.536982 6.1580796 5.149825 -8.628822 28.550348 -3.237437 6.0465794 -23.146776 -3.5302434 -7.002606 12.593196 5.7826867	6-C-Me-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp is a linear tetrasaccharide that consists of a 6-C-methyl-D-mannosyl residue at the non-reducing end and three D-mannosyl resides joined by sequential alpha-(1->2)-, alpha-(1->2)- and alpha-(1->3)-linkages. It is a deoxy oligosaccharide and a tetrasaccharide.
5280915	5.886536 10.718169 0.7648813 -7.783419 -2.3707914 -8.973025 -7.114617 5.1884847 -9.286402 5.816262 10.338013 -9.007968 3.7685819 3.8992622 2.098941 -5.911607 4.6418138 3.2055619 -16.21652 5.081593 -5.306091 -7.5272026 -2.3354733 -9.890452 -6.7762866 4.1503367 7.1558504 10.5395565 -6.426983 -8.654045 -0.361054 -3.452454 -3.5586972 6.6860237 13.027254 8.262489 -0.23567404 5.3395734 -0.8912349 4.4490027 -0.26957765 -4.6135764 -0.17159782 -0.10676718 -7.76918 4.8862944 -1.6472595 2.2709816 -2.7667832 2.4476552 6.9171596 5.696674 3.398541 5.408924 0.52798975 -3.2603247 -1.08749 1.8448354 2.470278 -5.7504945 0.70129967 -8.560824 1.4047494 9.262244 1.9204305 1.0404038 3.8964148 -0.5961996 3.4962234 -6.7188416 7.0923066 0.6522715 -7.2917476 1.6108361 -3.4797766 1.6757995 -6.384098 6.7870903 2.483166 5.543132 -5.5069246 -0.0827532 1.6002619 10.026468 1.8146298 -4.031726 -2.5637226 -0.34142753 10.917936 -3.148363 3.6412039 1.5157484 5.4615335 -0.8584875 0.137439 3.78445 -1.9640611 -0.23407087 -2.1893435 3.0392199 5.5037227 0.73347235 -6.57344 -4.226637 -3.4078193 5.16711 -4.5723314 4.5659585 2.4095716 4.7410545 -5.213003 -1.5442551 -10.193467 -5.0977902 -0.28475174 -1.6762568 -7.306239 7.960393 5.5752664 10.452589 10.830916 0.87159455 0.96519566 2.4832253 5.9463987 -13.42661 8.99155 10.620031 -4.66274 4.8764796 8.929537 -2.026585 -5.0819798 3.0686445 8.273444 -7.0140243 0.45238334 0.43261117 13.949556 1.924057 -2.6660488 0.77586603 3.4803686 6.0564575 9.15579 -14.664606 -4.727446 6.568352 -5.4144335 -1.4512099 -1.6405821 -2.4484499 -9.803457 4.93372 1.6643667 -2.6467876 0.6109237 9.495834 12.861109 -0.9941443 -9.977225 7.20584 0.5769651 -5.6064425 8.001682 0.49612325 6.3344426 8.475431 -2.2807662 4.6200414 -1.4269447 12.7477665 -1.4644041 1.9358842 -5.0928063 3.6638741 13.788758 5.6867366 -6.464329 -8.299132 2.7916763 0.34014255 -10.83966 -0.08956325 5.9475985 4.4695697 -5.3744726 -1.7317803 3.3073883 6.5300474 4.6371613 11.82165 1.336912 -4.7599845 4.982832 5.733158 7.213567 2.5284345 5.84124 1.0652399 2.200746 2.991724 1.0681468 -0.0721629 2.8504598 -4.2487183 0.96011144 -5.3163686 5.6905603 -1.9196177 1.1737148 2.6766324 6.1304393 -5.7359295 3.7218692 -2.3602142 -0.68157566 -5.2267475 6.7693605 -3.8908305 -2.4435139 7.602826 -3.6953402 4.045918 -13.196678 3.4302783 -7.577478 1.7066267 -3.682256 7.21116 2.6481056 2.833405 0.5138872 -3.2851264 4.219151 -5.1684055 3.850504 -3.8555727 -6.795113 -9.21442 -4.6176624 -2.3641007 1.6800745 -5.3765574 3.4085467 6.3388057 -4.3725257 -1.1971123 -4.8452563 6.8002353 7.356603 2.5580206 0.89247346 3.941848 1.3776199 -6.0774875 8.952014 -0.46861735 -8.201053 -3.847543 5.2066336 -6.6923018 -3.13034 -3.7381482 2.0759783 4.9769135 9.95329 -2.3016353 7.9557724 -2.845918 -2.0794487 -3.3906503 -0.7624467 1.2348816 2.4479718 10.9502735 -1.1826442 2.6022022 5.3945303 -3.130591 -8.108902 6.2723503 -2.7171462 3.6518874 8.839934 4.15761 -0.55434406 -0.053587057 8.629221 6.636607 6.6930523 2.3217008 5.2219462 -3.3092308 -0.8199805 -4.2075295 -0.7518689 2.759399 4.977369 3.2697465	Lipoxin B4 is a C20 hydroxy fatty acid having (5S)-, (14R)- and (15S)-hydroxy groups as well as (6E)- (8Z)-, (10E)- and (12E)-double bonds. It has a role as a human metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a lipoxin B4(1-).
86289734	2.158399 5.7467093 -1.4223647 -3.041288 -1.7579442 -8.108522 -4.9672976 1.3357513 1.0233694 5.1694875 0.24546061 -4.807438 -4.618918 6.560177 0.7454263 0.33913323 3.7208984 -1.00922 -9.391594 5.6715565 -8.084367 -9.820049 -5.881266 -5.266472 -5.2666507 3.9869046 2.3837068 9.57103 -0.6532904 -5.3715563 1.2260284 -3.771527 -2.01811 4.8462815 9.170632 0.25973782 -0.8466212 6.958038 -5.583083 2.7079506 -5.8642044 0.99810845 4.9636307 0.33457863 -3.3812337 -3.1534948 0.4168654 0.35594055 -1.3218968 8.21317 6.2020245 -1.1281677 5.952113 -0.05831261 5.118599 1.7324793 1.1554193 4.19626 -2.3983085 -0.6541475 4.2018156 -6.924441 0.92242366 7.376137 -0.23433068 -2.235164 2.9859695 3.0907423 2.2483363 -3.821721 -0.6677612 4.9858737 -6.4113193 0.45272565 -0.24585433 -3.1152158 -4.6836214 7.0357227 3.6653125 5.079951 -5.89584 -2.4713168 1.1226875 4.382421 3.5083284 -6.5311975 4.5984263 -0.43167645 9.780301 -3.3527877 -0.30982807 1.0888823 -0.4899956 0.20613275 -2.9954126 3.129793 -1.6852432 0.8831017 -2.2314796 -1.5420461 4.829319 -4.0024233 -8.195519 -2.8680913 4.5044484 1.7042534 -4.495306 -1.8744859 -2.586579 5.697486 -4.8236103 -0.17221156 -1.8534309 -0.6152305 6.7946386 -5.892788 0.8688266 3.3788743 5.788221 5.0535145 5.124768 1.7548431 -4.470761 -1.7113688 4.366073 -9.310667 10.2627325 7.3455853 -6.507385 4.3467383 6.7285666 0.9069298 -8.589194 4.6678314 10.2446165 0.29263756 2.0805314 1.3053657 10.091555 4.5688663 -4.628014 -1.4565487 -1.4896433 4.7558565 5.675594 -6.3859158 -2.1514666 6.0828815 -5.6658688 2.5231762 0.43412307 -0.45395145 -8.5159855 2.6378174 0.8497695 -0.55657136 8.796265 5.1647124 7.9226284 -3.099236 -10.612707 1.9117256 -3.1272686 -4.21039 -0.667516 -3.3982263 9.7649145 3.0239074 -5.4598665 1.3654928 0.48310578 6.7853265 2.5634232 1.0587195 -2.7123413 -1.3723717 3.8927329 8.23346 -2.823095 -4.405662 1.3159717 1.9428064 -7.4370985 -0.60859287 3.7576284 -2.2616906 -3.4121363 1.0113833 4.154807 5.51353 5.566952 7.669128 0.24005263 0.03599424 -0.16642232 2.8462079 3.29544 1.9416165 2.3121004 2.6086063 0.35163102 -1.6562018 3.7200942 6.506793 3.7357807 0.12794888 0.5473517 -1.0697539 2.176482 4.018473 2.2034814 -0.76199794 -0.6527803 -4.2527733 -1.0946966 2.5478604 -2.602088 -4.3979306 0.4638996 -4.4259953 1.4493961 -1.567279 -1.0806293 3.5598614 -7.1848392 -4.714203 -4.891163 2.1575208 -2.2048976 3.230519 0.92620933 1.0323172 2.5096245 -2.8770232 2.9925246 0.06206867 5.9548163 0.73611283 -4.233525 -4.1777515 -2.0789688 -2.4142501 -2.4187443 -0.873161 4.4881797 0.20182641 -1.135102 1.7878573 -2.5925274 -3.5169168 5.763501 3.9218147 -2.1295655 6.245489 -0.13210659 1.4625983 7.588945 -6.0107374 -2.1116614 1.1202404 -2.2754738 -2.3041852 -1.7546933 -2.66857 -3.3768086 0.110667825 1.648754 -2.969857 6.2374406 -0.7825025 -1.0113661 -1.6003383 -1.4647391 3.2189932 6.6781917 0.9854567 -0.716656 -3.5660455 -1.0188044 -2.5730033 -7.549456 -1.3621584 0.20463549 1.3695667 4.9529066 -6.085004 -5.1932564 -1.4627227 7.1679544 1.9331319 2.4148016 -1.8663387 10.047483 -3.5350416 -2.324207 -11.520178 1.4915178 -2.5805905 2.5592506 6.6118217	3alpha-hydroxy-3,5-dihydromonacolin L carboxylate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3alpha-hydroxy-3,5-dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3alpha-hydroxy-3,5-dihydromonacolin L acid.
22483467	0.07057343 2.2190573 0.13848962 -2.6251209 -2.6409101 -4.618469 -1.8265934 3.562569 0.7360693 1.441568 3.525814 -2.8985102 -0.7388675 1.811301 0.9395917 -2.882773 1.4695092 -0.36773515 -4.3196707 2.3591592 -3.7766972 -4.855664 -1.7786524 -3.7987652 0.22677366 -0.14950544 0.34551942 3.0855284 -1.8922284 -4.5939984 -2.0322 -3.882655 1.7778493 3.1735032 1.1414917 3.3128078 0.9484297 2.4283524 0.8125086 3.2502294 -2.4234362 1.5979155 0.74461144 -2.5404046 0.5412067 0.25596002 3.2074118 -1.9765592 -1.641951 1.6248708 6.4130616 -0.2641788 2.512473 4.1217046 1.7623154 -0.009778008 -1.5154861 -3.626527 -1.8277878 0.76518905 0.33104062 -1.5331073 -1.6209962 -0.4555743 -1.2104067 1.8290802 2.372371 1.0999798 0.7662623 1.1939155 2.3881757 0.30008364 -2.0440388 -1.3933766 -4.3018045 -2.0529256 -3.8961775 1.8870978 2.2064612 3.314848 -0.8714368 -4.741817 0.4468317 -0.3093887 1.2027556 -1.1314735 -1.5681591 2.169272 1.9958944 0.23891214 -2.055046 -0.8312787 -1.2510272 1.7435057 -1.1368464 0.30598226 2.2414496 -0.5552738 -2.9666035 -0.9594434 -0.0064668953 -3.6500902 -3.0826535 -1.7231809 -0.012174472 -0.5140596 -0.3374542 -3.5719273 0.62989616 0.59601194 -1.2594731 -1.010181 -1.9881487 0.34919345 3.9285288 -0.69376934 1.5298574 -1.2261095 2.4582376 2.8047376 3.5423794 -2.8391204 -2.2778845 -2.8470159 2.8207433 -3.0089502 4.3653708 3.4358513 -0.25571364 0.93343085 2.9323316 1.5453069 -5.022553 2.5970294 4.713285 2.9819598 0.4788312 -1.6575192 3.6841543 3.7786431 -0.33195424 -1.9485352 -1.5904989 2.9107497 5.382897 -3.1970665 0.21180585 1.9114244 -1.1864119 -0.76700145 2.3056355 -0.736666 -5.339331 -1.068557 0.4562078 -0.10840174 3.5395968 -0.60861045 0.36307806 -2.3476636 -2.899519 0.61739695 -0.8004682 -2.2040203 3.5843048 -5.0584774 5.204567 2.0720096 -4.3667765 -0.5149113 0.4015504 0.38785428 3.5518622 0.16870359 0.7938512 -1.2197194 2.7320127 2.7779276 0.86959475 -0.26861462 3.5847442 0.02325695 -4.3207393 -0.21755242 -0.546993 -1.5063846 -4.517129 3.099116 0.63378155 1.5603498 4.6687517 0.56470394 0.34368515 1.3788419 -4.41411 -1.0444188 2.8828983 0.42962146 -1.6234524 -2.0425107 -3.6547565 -3.3065395 0.06720268 4.636946 -1.6043222 0.051033255 2.6182275 -0.8674396 2.9581757 2.8840547 -1.4947826 1.4787189 0.7896315 0.15762195 3.3052506 -0.14988519 -2.9917827 0.2622694 0.028914928 -0.42818162 1.2092746 -2.167633 -4.643024 -0.6092614 -4.14604 -0.7605747 3.79844 -0.9124804 -1.0968871 -2.9992678 1.2924924 5.1856546 0.13560781 -1.3610033 -0.6744423 -0.46556836 0.506987 -0.9330304 0.46082434 -0.5196276 2.3427465 -2.7141786 -3.9080648 -0.0067986846 0.89830136 -2.6656082 3.624733 2.9922926 -2.9245677 -0.44396034 3.9458838 3.1083267 1.6400875 -0.120489925 -2.7693856 0.8227811 2.6014192 -1.8473933 1.3799496 -4.5876746 1.0629773 -2.1309574 -1.4017608 1.5245028 -3.8411913 0.19906265 -2.0604482 0.91354084 1.6381121 1.1054156 1.5793848 -0.41759408 3.2003546 6.790015 4.892622 -1.6897218 3.3280888 1.3926089 -1.3487186 -0.19654737 -4.386731 -1.9610267 -2.0009027 1.8675067 3.0738425 -1.9294107 1.452678 -0.5461839 2.1499104 0.32230628 4.1644483 1.1342123 3.5021846 -1.9321328 0.9969981 -3.2787771 0.05920089 -0.83599836 1.4958946 3.315938	2-oxo-2H-pyran-4,6-dicarboxylate is a dicarboxylic acid dianion obtained via deprotonation of both carboxy groups of 2-oxo-2H-pyran-4,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a 2-oxo-2H-pyran-4,6-dicarboxylic acid.
5983	-0.0934415 1.5439897 -1.5246472 -2.0722916 -1.3116417 -4.941644 -4.2735147 1.3105931 -0.42684284 1.8198999 5.867894 -6.327934 -0.008163452 6.669083 2.3144288 -1.0757799 5.1481447 -0.22061679 -4.6547403 4.4829082 -3.271276 -1.946239 -4.275146 -3.2316663 -2.3696568 -1.232251 0.2542264 7.9165287 -3.5921125 -5.783647 0.9813931 -1.5652282 0.7090109 5.0218825 1.9319165 2.5179508 1.3107107 2.101133 -1.5001028 -0.07812457 -1.9557395 3.6760888 3.1225123 -3.4137433 -0.27952912 -2.3330386 4.8071933 -2.7579803 2.1995566 1.9492216 4.692075 -3.5209746 2.6620867 0.9787206 -0.8860237 1.1627924 -1.2058846 0.82957745 -4.0331597 -1.4350264 2.1058664 -0.7883547 -1.8529184 5.4405017 -2.0981345 0.05992903 0.10766885 1.137846 -0.33817643 2.0188696 -0.85273814 0.37235954 -3.3899856 0.31623077 -0.26723048 -2.5103588 -4.0754175 6.0876245 5.615645 7.0420346 0.22113101 -2.4394317 -1.6980821 5.5954976 0.9886935 -3.24991 0.9679494 -1.9747573 7.8387065 -2.993956 -1.8771111 -2.061751 -0.8094255 2.7088008 -0.10429345 4.9305687 -0.55135745 1.1446997 -2.8808935 0.8378344 -1.1183274 -5.623965 -4.4217653 1.1934055 0.9399203 2.0584283 -0.54267293 -7.346039 -2.6829479 5.9560905 -2.1521332 -1.6854234 -3.4001455 -2.0465674 6.7974443 -3.4278548 1.2773454 2.5031066 2.3048408 4.215619 0.611147 -0.41906294 -1.5310599 0.74296814 6.916638 -7.252176 7.8261304 4.0429797 -0.0862527 4.7750206 2.5236034 -0.79156727 -8.235997 4.7673407 5.333618 3.0004551 -0.07660912 0.121739835 4.377626 5.30123 -3.3256736 -0.91153765 0.7240995 1.0764369 6.035152 -4.734736 -4.3138094 4.16389 -3.7995687 1.1599345 2.9779048 -2.8379643 -7.669906 1.0014 0.2290729 -1.5773156 1.6696222 2.1711202 4.2694645 -3.7740688 -4.019234 0.013232499 -8.210741 -2.5744133 -0.4876625 -3.259597 9.035498 5.6606193 -5.38155 -4.1023927 0.9346967 2.6724381 5.297661 1.1804808 0.73377585 -2.9275615 2.089679 5.689513 -5.308962 1.2261531 2.7208116 1.3809206 -3.6039908 -1.4312712 3.9707398 -2.5584652 -5.079419 4.8533597 -2.2385435 2.5039902 7.238237 -1.2665663 1.5364337 -2.104909 -0.6126421 -0.5909591 2.6620896 -1.0513965 1.0655271 2.2062757 3.5096042 -3.999258 2.116861 2.1347532 0.71223015 3.0958703 3.0078957 -0.57080156 2.251503 3.5171387 -0.22819044 1.8176124 -0.32254905 1.1757151 3.0943656 2.6237476 -0.059150066 0.29701787 -2.533668 0.6259198 5.26513 -7.897937 -5.2275915 -4.178905 -4.5248485 -2.0822253 2.9841814 -2.1765976 0.3499245 0.7708961 1.4348271 5.042235 0.63904595 -2.6372511 0.76121485 1.6879666 0.08392495 -0.0024526492 -1.2392219 -1.578697 0.37239042 -3.03212 -3.371626 0.29304457 -3.0971506 -2.2397914 2.2106888 2.354929 -4.3291445 0.01660207 3.4241657 5.7139053 3.792636 -1.7518821 -4.3108897 2.088888 2.432127 -2.8833513 1.5862094 -3.8067732 -0.7891797 -1.3125458 -5.9939985 -0.16992034 -5.6273727 -0.28177294 -1.1299415 1.3298649 3.7008443 2.3467953 2.2424734 -5.1824937 -0.20123358 8.70048 8.100892 -5.2149444 0.21668002 3.2032375 -3.4265563 -2.926708 -9.664565 -2.9313974 -5.1674957 4.2060175 3.1428041 -2.6580474 0.109364696 0.47967923 4.649106 -0.048401333 3.8425913 -0.50388616 9.812891 -2.973312 -0.57896155 -6.615275 -0.85035545 0.83949184 1.4961245 4.0181365	Physostigmine is a carbamate ester and an indole alkaloid. It has a role as a miotic, an EC 3.1.1.8 (cholinesterase) inhibitor and an antidote to curare poisoning.
51042404	-3.8267782 8.447203 2.186699 -2.1588135 1.7342811 -23.238342 -4.495955 2.455297 9.3481455 2.856357 7.0454993 -12.962946 -7.5318756 18.700804 10.958693 -2.4817529 8.750989 -6.063292 -30.185938 14.133931 -7.9395843 -16.054647 -7.727969 -10.113549 -5.9594426 0.87696224 -0.5678179 11.746543 -1.5378474 -6.37467 1.3993477 -0.82726717 7.4735465 9.56509 13.855455 4.1531277 -2.9157786 9.42975 3.3564966 -2.5787463 -9.3831625 5.101854 -2.746697 -6.163778 1.2019672 -2.8089674 7.7829256 -0.31778002 2.147711 21.747652 11.210198 -2.415523 9.201887 4.579728 9.325878 2.400223 -8.233497 1.0431459 -6.1435676 -2.423905 -0.84335536 -7.4284124 -2.8479214 5.3546925 -4.2215486 -1.3274627 3.0192845 4.323898 -2.2450995 -1.3386698 3.7170956 2.0425713 -6.485061 5.7630258 -1.7777107 -8.446784 -18.536354 20.245325 5.9924874 9.2384815 -4.8114057 -10.540858 -2.7982612 1.035307 4.410252 -1.7384852 6.060787 -0.78495663 15.426387 -7.7823615 -2.5751162 -8.348717 -0.26154986 1.2339838 2.1564388 -3.5751154 8.381172 2.3839993 -4.367198 -1.7512747 5.1487865 -7.720353 -16.728626 -2.4237118 12.179327 6.315162 0.8042454 -4.4233227 4.413951 2.2968442 -9.559669 2.602581 -0.10011098 -2.7184422 18.621643 -11.009048 -2.2179291 1.4268427 11.091799 12.220633 11.857087 2.5811849 -14.23745 -5.4452004 12.165467 -21.849482 15.912987 10.930211 -14.560358 7.590373 2.8765004 4.242079 -15.354623 11.661479 26.379816 9.671981 2.7524984 -6.084303 12.654188 17.550907 -9.248299 -1.7548684 0.5068143 8.145422 27.582298 -11.261828 -6.8629446 11.978495 -14.644173 2.5672624 16.889757 -1.0898488 -20.679008 5.045256 -5.532057 8.564895 18.272673 7.8353233 14.439537 -11.982105 -15.451334 1.4030699 -7.765564 -4.5264106 15.27319 -4.7489686 31.938097 10.463257 -8.487048 -3.845301 7.102224 10.072981 12.41231 -5.46436 -0.0028840154 -0.24874483 13.5555525 8.137535 -6.379857 2.5487921 -3.426303 0.29958224 -16.054544 -3.7452872 5.233868 -4.7685013 -3.366 -2.8651192 0.79037744 -0.6109474 10.62684 1.7491701 2.2475798 5.3090987 -6.2469444 4.2616544 4.2211876 -1.1795081 -0.91689956 -1.035881 1.8660405 -9.603744 6.092173 11.974211 3.6859753 -1.2671067 -4.8989778 -1.7828417 3.8988812 7.9938946 -1.3336505 4.001774 -5.8495255 -2.7185063 0.31907225 8.140505 -2.8680768 5.546759 2.2299209 -9.534518 0.11178641 -10.651701 -6.163294 3.7677555 -8.521025 -8.7751045 1.6406965 -1.8368723 6.57249 -2.9514964 4.2368255 11.442153 5.355627 -1.5248857 -6.7329154 -0.45342743 6.8165646 0.7165284 -10.344453 -6.8427596 -2.265293 -8.610195 -5.617152 -1.2420036 8.466236 -0.097943775 5.314035 -6.4473023 -4.753694 0.2938799 2.1402333 8.428696 0.12226537 3.7060342 1.3391628 6.5097866 2.7960176 -17.306831 -3.7448292 -4.7116475 -7.1327167 -9.238398 -3.1897674 5.101144 -6.291809 -4.007073 4.0290356 3.19885 6.291845 4.6067586 5.050416 -2.194118 0.1356835 10.9689 21.894764 9.71767 4.5275292 -0.1570172 7.842201 2.9781387 -7.8291774 -10.945238 -5.56719 6.8484282 12.198445 -11.206066 -0.2110941 -3.766324 16.377258 4.5914326 2.9094248 -2.6925979 21.093935 -3.1137772 6.6610937 -13.979044 0.31224078 -4.767937 7.424283 7.9593678	4',5,7-trihydroxy-3-methoxyflavone-7-O-alpha-L-arabinofuranosyl(1->6)-beta-D-glucopyranoside is a glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a disaccharide derivative, a glycosyloxyflavone, a dihydroxyflavone and a monomethoxyflavone.
106	0.781693 5.1276255 -0.9362852 -0.86340714 0.3741189 -5.3635406 0.95821524 3.0941153 0.40450066 1.2864981 2.885218 -3.547174 -0.42368895 0.8319103 -0.83115983 -0.9301541 0.17990386 0.012527637 -6.8010645 4.0375137 -3.5947506 -4.1297836 -3.5602126 -2.0390213 -3.120925 1.0472896 -0.35072392 1.2303942 -1.6894222 -2.740569 -0.38796455 0.23708008 1.3809162 2.786537 3.3679562 2.3285828 -0.118045986 3.1727726 0.21265002 0.9114889 -2.4043033 1.4802716 -1.9259188 -2.077989 -4.520954 1.2573493 1.0139433 0.34891653 -1.4389251 1.0849679 3.517215 0.48458755 0.6430789 1.9525104 3.3563297 -0.52396786 -0.25791383 0.06318247 -1.8411348 -3.0415182 0.1311194 -3.1620216 4.0382643 5.342983 -2.3283272 2.0219784 1.3965838 0.5289086 1.3512759 1.5618759 0.7744373 2.8411396 -4.261831 0.88850117 -0.6077056 0.27706194 -2.9805763 1.9430805 0.03038752 2.6652546 -1.7066008 -2.0138338 -0.6255321 1.1863875 0.045116752 -1.4390677 2.2487786 2.210176 3.2432122 -0.8346994 -1.3182645 -0.5047896 0.73059016 0.6674844 -1.4998021 1.262375 3.3466947 -1.5471687 0.6041912 0.38138884 3.4723647 2.1310613 -2.824776 -1.7648484 -1.4561536 -2.0095177 0.17436564 0.25986 0.7200604 1.8465668 -1.943405 -2.0617304 -2.116837 0.17555392 1.9318249 -0.58541363 0.17205386 0.35932696 1.9984082 2.0452063 1.8431785 0.6801011 -6.569471 -0.033917964 1.1496521 -2.2501402 4.590893 4.2816024 -1.0454696 1.6355884 3.1046207 1.5528657 -3.133269 3.026754 5.6743393 -0.2604737 1.9062977 0.27808416 6.3654704 1.1566598 0.01765244 0.18429598 -0.16683632 2.379983 6.236709 -4.982533 -1.9451156 5.363296 -3.3892224 1.7768358 3.4522705 0.08912395 -4.8164854 0.30621278 -0.56008106 2.8941836 5.1241007 4.343252 4.030931 -1.6917838 -3.0616086 0.3553741 -3.508616 -1.4899689 1.0112998 -3.3397458 6.9607987 1.288676 -2.5453494 -0.300125 1.5164924 3.0571 2.8761976 -1.1970147 -1.0380262 -0.9731101 7.2949934 2.277022 -0.518732 -2.3793569 0.3893518 -1.340874 -3.3049912 -0.26539138 3.6738322 1.9223073 0.87577164 -1.4712081 1.6204808 0.08063993 2.9736319 3.775802 2.4680078 -2.60825 -1.1275163 2.1636014 1.7958953 0.5206424 -1.5624102 -1.6435659 -4.4106274 -1.3537923 2.7839687 2.0007644 1.406538 0.75606066 0.9574459 0.41397431 2.45306 3.1094427 1.2538348 0.34482446 -0.8537132 -0.04388894 0.74860644 1.0541024 -1.9804413 1.7766409 5.109679 -0.12107915 -2.7871976 0.061941307 -1.5942402 2.9216838 -4.0443873 -1.7775681 -3.0163836 1.126327 -2.1601934 1.0307332 0.38692373 3.4197474 -2.4692216 -0.3255433 -0.6626763 -0.36847097 2.8781056 -1.118204 -1.4382567 -1.6725354 0.58796716 0.37691188 0.019353472 -0.6241838 2.3833053 -1.7584327 -1.9436611 -1.4601916 0.22851889 0.14984128 2.2851584 1.0519415 -0.6311698 0.8903321 -0.5813619 1.1690193 1.2093046 -4.804519 -0.01380904 1.0415134 -0.62213147 -2.281723 0.19800699 -0.5023847 2.288713 -1.1251576 3.222773 -0.5319475 1.5025504 -2.6282709 -1.0417324 1.6813172 2.2943866 -1.7033479 4.022145 2.924011 -1.3150922 -3.967343 -0.2704862 -0.2563358 0.2748501 -2.3596478 -1.4456904 0.094423264 2.923394 -3.3292053 1.5138718 -0.1338672 1.8763041 -0.87638474 3.6797826 -3.3119442 2.4152067 -2.1699154 -0.16325182 -2.4177604 -1.6312207 1.2889911 3.026578 2.608819	O-phosphoserine is a serine derivative that is serine substituted at the oxygen atom by a phosphono group. It has a role as a human metabolite. It is a non-proteinogenic alpha-amino acid, a serine derivative and an O-phosphoamino acid. It is a conjugate acid of an O-phosphonatooxyserine(2-).
24820756	4.3555765 22.481022 3.010918 -6.369198 6.0464454 -27.616674 -4.804874 15.666184 4.2820864 13.646994 15.334198 -13.641658 -0.76530856 9.746158 7.300726 -8.123702 9.159592 -1.1876073 -33.98821 16.314878 -19.818758 -16.706907 -18.74067 -16.565117 -15.245658 4.5370755 3.792831 18.251898 -6.932116 -15.47675 -1.7780663 -0.0072165057 5.072551 15.787174 16.973347 8.752744 6.2759976 16.917574 1.0287726 3.1722403 -13.574689 4.754699 -3.8596013 -8.215481 -18.810118 -1.168825 10.219799 -1.0992866 -3.6473744 9.710922 22.005547 -1.0672005 11.675353 10.904483 16.53609 -4.494111 1.0247115 -3.271026 -10.191556 -11.911725 4.768688 -9.818257 11.312761 14.915891 -7.6928787 1.0297747 4.852321 1.81956 4.437245 5.8164296 0.39334586 10.250589 -21.699154 9.23957 -1.1432154 1.7521154 -19.820795 9.064716 6.3687735 9.098526 -6.4831934 -10.629233 -0.41312838 8.222919 0.29869822 -3.9936209 12.362048 4.6980624 16.109539 -9.045844 -5.0971694 -5.3520007 6.0861936 6.3044324 -6.012188 -0.201514 14.364507 -3.7699904 1.3334563 0.72554713 7.6840706 7.295929 -12.729851 -3.3024411 2.005722 -3.3972018 0.97534674 -2.6078289 6.7633376 20.902107 -16.500751 -7.4168353 -12.565269 -3.1198215 15.52738 -4.6566505 -0.2699294 2.8184755 11.648804 13.616245 14.244834 -2.4438245 -25.753006 -1.2182114 13.38766 -20.922646 28.931261 15.2535 -3.2815988 19.491598 13.527425 2.9010217 -20.457685 20.282381 27.362816 1.8742499 5.151937 -2.6158104 24.672226 18.256178 -1.4787053 -5.549135 4.3938217 17.331053 29.995804 -22.572296 -6.643962 24.801601 -24.37859 5.2379913 19.864956 -2.4920123 -26.485868 4.4824443 -6.736706 5.213192 20.360516 18.065094 22.303957 -15.456841 -13.673141 -0.11561763 -22.62811 -9.386779 8.339748 -12.595105 34.28595 11.791093 -16.942385 -5.3002086 5.4218554 8.5153055 15.240225 -6.205299 3.525724 -8.163931 24.077703 9.051613 -3.2126956 -2.9567962 5.272625 -3.2019217 -8.48704 -1.5694166 15.560765 2.084091 -4.824369 -3.2526298 0.63943917 -3.3358693 18.488766 7.784334 4.3226757 -6.502137 -7.5388427 6.4266167 5.1993756 -3.966959 -3.8218975 -2.7983193 -8.075272 -14.4292965 12.1926565 17.38678 2.439617 4.469296 3.9005044 -3.9584236 14.5792055 15.052273 5.151811 7.7928953 0.3198805 5.3209534 3.7994695 12.914566 -7.0743585 9.750973 11.753806 -2.1397161 -1.7519674 -11.762705 -10.180513 6.575875 -17.038233 -9.292825 -2.5430033 1.918078 2.505273 -3.5797052 0.52926224 15.724847 -6.4207907 -4.879601 -2.1651447 2.5640085 14.027377 -4.092895 -2.8497367 -5.876418 6.074869 -0.67078435 -3.5033798 -4.6399555 9.741675 -4.9083548 2.457336 -8.368719 -5.563254 -0.7632698 14.43523 10.888491 6.7147965 -0.55128735 -5.0244083 9.0135 4.6910524 -20.670994 -3.559175 -4.2009826 -4.907361 -9.785972 -6.7328005 -1.0640008 2.895234 -5.101465 7.4975505 4.7214904 7.8053203 -4.729887 1.3572187 5.788246 13.694756 0.5915296 25.415766 2.1033587 -2.2850788 -10.422373 -1.6193373 3.12574 -0.49049833 -9.214726 -8.952403 3.1645255 11.4338 -11.84771 2.2012658 -6.071392 9.530034 -6.7913494 14.697327 -4.530403 16.212101 -6.8409276 2.6069796 -17.455418 -2.0774002 8.189904 7.1757755 8.510268	Phenylglyoxylyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylglyoxylic acid. It derives from a coenzyme A and a phenylglyoxylic acid. It is a conjugate acid of a phenylglyoxylyl-CoA(4-).
122164827	-2.6591003 1.8220103 -0.39844924 -0.76014847 0.72633743 -6.1343865 -4.3234615 0.6628289 -1.3567669 1.6489562 5.332072 -3.6083293 -0.35340863 5.670621 4.3113713 -2.9591625 -0.14913543 0.0032348186 -7.2599077 4.648575 -3.3420682 -0.7518611 0.69804543 -3.680025 -0.66362196 -1.7043803 -1.1526189 4.541028 -2.8912156 -0.847327 -0.9739969 -1.5250729 0.8364986 2.6858013 -0.09098994 2.7924128 0.14693618 2.3132782 -0.62920564 -1.7435874 -0.65261805 1.9948134 1.0714326 -0.76579064 -0.91265416 -3.3221102 5.0705457 -3.830738 -1.0907105 2.8502438 4.330892 -0.057960153 3.4249904 2.6373835 -1.7808956 1.0314744 -3.2439861 -1.9895775 -3.8281565 -1.0714195 -0.5040828 -0.062091872 -2.2282991 1.0489064 -1.600606 0.09718427 0.10067452 -0.43907014 0.7175655 1.521117 0.9256767 -0.05549085 -0.0644248 1.1263812 -2.0154583 -1.8961092 -5.0727777 5.941736 4.1423297 5.283024 1.0659384 -2.9034233 -0.4847651 -0.14219993 -0.8703323 -1.451342 -2.1592145 -0.99007046 5.5194836 -0.0079262 -1.0844886 -2.8979762 -1.0118445 1.2692908 1.1867535 1.3656734 3.3220673 -1.2334877 -2.2222948 0.6620655 -2.9019575 -1.6681882 -3.8946884 -0.86258364 1.0658891 1.5347522 -0.33217376 -5.724488 2.1403997 0.6035152 -4.665141 -1.8227509 -1.8983145 -1.6372111 4.137046 -0.33310312 2.156996 0.84183764 -0.68356127 3.8301656 3.2399485 -0.31091708 -3.2895973 -2.5758278 4.7916017 -4.741063 3.8500838 1.2984912 -0.5233404 0.8552059 2.381853 -0.6646681 -3.0980554 1.8665717 2.672266 2.2202394 1.7236845 -3.0818646 0.42751944 3.124927 -3.2274404 0.029229537 -1.430914 0.5933084 7.3998804 -2.6508374 -1.0648612 1.3420911 -1.3266575 0.9664974 5.395951 -3.3839397 -4.1748033 -0.4579187 -0.21032584 2.388344 2.0312016 -1.4598266 1.3550955 -2.8797133 -2.1282396 -0.007368194 -3.0215647 1.0719635 3.9037428 -2.3538318 4.969955 2.229241 -3.0170286 -1.7941915 2.8991508 0.65108013 3.5781298 -0.854984 2.1234848 -1.1435266 3.9928403 2.9332817 -3.036953 -1.1392154 2.9614556 3.122268 -3.25249 -0.66762733 2.0992913 0.6087078 -2.9845445 1.9100868 0.20811063 1.2308574 2.6919014 0.18068734 1.6516848 -0.022292107 -3.1548667 -1.969878 2.9137788 -0.8826421 -0.5166175 -0.73239654 -0.44546896 -5.865876 3.5389464 3.523914 1.6855811 1.2212572 -0.9978881 0.1081558 3.2565434 4.0345 -2.7951293 2.2536452 -1.0858582 0.46626592 2.674171 0.083596535 -1.0017436 0.891999 -1.0169808 -1.4199722 0.8344585 -3.9016063 -3.9839365 -0.14000854 -3.0811596 -2.2358532 3.9881618 0.69174796 0.95551074 -0.8299102 0.91592157 6.779384 0.7875159 -0.27931184 -0.72357523 -0.094901465 -0.4191307 0.23776457 -1.6916 -1.0967826 0.52351916 -2.3636453 -0.78712606 -0.9328085 -0.43451485 -0.2391456 3.6178207 -1.6856889 -2.3145218 1.0088346 -1.2092357 3.528064 3.733335 -0.9036621 -3.6564462 -0.6152693 0.35866845 -3.5130022 0.8358505 -2.4406347 -0.6884729 -2.1965683 -1.203508 2.1079237 -2.2201598 -2.2713099 -2.6899993 2.4804182 -0.47355676 4.124601 1.4925371 -2.7165601 1.1752834 6.2253304 6.9429975 -2.1257913 2.8773787 1.5744257 2.7502086 -1.6176038 -5.3318443 -4.3574753 -5.3442035 4.644782 5.2435956 -2.996198 5.1693783 -1.0122051 4.4314528 0.0396747 3.5363915 0.2067139 5.0110707 -2.1174228 1.4891473 -1.6526167 -1.2536166 -0.4184746 2.6381145 3.3313644	Guaiacol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of guaiacol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a guaiacol sulfate.
5362720	0.79799706 2.889827 0.29362264 -1.9530554 -0.8380625 -1.4952836 -2.1077511 1.2499897 -4.219531 3.8641248 4.6417217 -2.5904908 2.0338485 1.3475759 0.6235941 -2.0146625 2.2576125 2.9906874 -5.161155 0.4359041 -0.851576 -0.827136 0.11692989 -3.4851356 -2.4243693 2.3132546 0.56735575 5.374954 -1.6548994 -2.931691 0.114764996 -2.4022923 -1.255419 2.6742282 5.922994 3.536082 -0.5242692 4.1183333 -0.48447123 2.2556708 0.59216815 -3.9919236 -0.53393626 -0.9287536 -3.6697855 1.921804 0.42491826 0.55295724 -0.9570874 2.076363 3.2691438 1.5154985 3.4702063 1.7700925 0.95309687 -2.3113782 -1.4311701 -0.34992012 -0.22785948 -1.7652179 -0.13639311 -3.242657 -0.31210047 5.0733995 1.5814061 0.7367238 0.7236285 -0.019193143 2.6604533 -3.6804717 1.3420645 -0.4448702 -1.7020515 1.163788 -0.25408208 1.0952029 -0.95376676 3.0334408 1.6971433 0.67795014 -1.9852707 0.35072958 1.0180287 3.7393346 0.33317706 0.020418327 -0.013797529 -0.75910276 4.216494 -3.4338622 1.143208 2.5611207 3.8089235 -1.1161133 -0.93523234 -0.57337844 -0.09639507 0.51213616 1.895232 1.2323442 1.7735239 0.7932428 -2.3201573 -0.058765173 -3.1481366 2.3053715 0.09609385 0.20186205 2.1104348 2.6974921 -2.8036225 0.52171344 -5.219746 -2.0413723 -0.7066394 0.63405186 -2.0512443 2.859561 2.3409283 3.985774 5.120597 0.837208 0.96346617 0.13072932 3.1595075 -7.953939 3.985277 5.1180964 -1.6379807 3.6561196 4.5674305 -3.038348 -2.2253308 1.2040944 2.7365506 -1.6912748 2.1437302 0.34381136 5.259187 2.0131783 -1.7801504 0.25182742 0.7103921 2.3270426 3.1686263 -5.6841393 -1.5214604 3.8868053 -4.3657393 -0.8890486 -0.37627292 -1.0125035 -4.972408 1.0677751 -0.7999522 0.37264937 0.86486375 3.0580547 6.109788 -1.481692 -4.6762433 3.159789 -1.2486 -2.454935 3.8299966 0.44189844 0.40536088 4.466478 -2.1156812 1.927037 0.99989575 3.8348584 -0.39562568 1.3286808 -0.81683683 0.06843184 4.7910223 1.2369345 -3.037109 -3.032714 0.22754799 1.2180387 -1.5935054 0.030284196 2.9386253 0.7747063 -1.7703301 -0.3080704 1.7319497 2.3145888 0.2905727 5.1003113 0.1566915 -0.55641377 0.9218464 2.0307975 2.2743833 1.757129 2.3943973 1.617856 -1.0768611 0.23318167 1.4201977 0.38296294 0.96258444 -1.757747 0.23859611 -1.037637 1.310038 -0.67774886 -1.9152994 1.4866797 3.2581658 -4.511017 1.1201642 -2.2375476 0.17339101 -2.1458316 2.5743005 -2.024238 -1.7291478 3.9052231 -2.4361732 2.1378217 -6.283418 2.0046222 -2.935616 -0.7618877 -2.5240443 2.0159245 1.0301234 0.16350694 -0.41729444 -1.9238076 1.2151039 0.20477434 3.7675934 -2.0755002 -2.5053403 -2.3001895 -2.0151567 -0.66887844 1.4435067 -1.1599351 -0.18902645 2.1911764 -0.54563916 0.1710247 -2.0335681 5.082185 3.1542003 0.10819088 -0.06777306 1.603763 1.9055043 -2.5067227 3.9186304 -1.6939576 -3.0442557 -1.8032591 1.2865243 -2.0825548 -2.5850823 -2.265699 0.77751565 0.90279305 2.4929988 -1.5723683 3.8396091 -0.4481459 -2.290041 -2.1230943 -0.4303361 0.6028771 -0.8935066 4.7396913 -0.054834813 0.5914896 3.7632222 -2.2669795 -3.61403 1.9579363 -1.6049529 0.607322 3.5369594 2.513182 0.35972363 -1.7623124 3.4032986 4.1891437 1.7092378 0.747564 1.8958535 -0.64590985 1.130577 -0.19529444 1.2675005 0.7759495 0.4251476 0.8498206	(Z)-non-6-enal is a monounsaturated fatty aldehyde that is (3Z)-non-3-ene which is carrying an oxo group at position 1. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde, an olefinic compound and a medium-chain fatty aldehyde.
70678663	-4.047177 6.0584455 1.6507 0.89061666 1.3600011 -24.128763 1.5663154 0.61640054 11.880389 5.5004277 3.5170877 -6.773806 -9.504675 7.112733 8.222248 -5.3777432 3.120046 -8.559971 -25.743122 13.148788 -9.505856 -15.235514 -10.053685 -6.275485 -7.9320188 -0.1840299 1.7726992 7.821624 -3.1052039 -4.9770346 -0.1012711 -1.5877306 2.0055132 11.613287 14.174237 3.0092523 -6.3816013 11.9051695 0.9992564 -1.864234 -9.580146 5.2881374 0.79441416 3.740873 -5.7405543 -0.65352565 2.3607626 3.7919595 -2.9995983 22.148539 7.0422826 -0.18921459 12.882802 4.9546094 12.392677 3.1104326 -7.510986 10.454024 -4.7888427 -4.4542336 6.772894 -7.02819 0.46596655 5.3205276 -10.194046 1.2133297 5.5236 3.682367 1.5848039 -5.4189057 3.0731652 1.898472 -8.102169 3.521082 -1.147512 -8.315117 -19.06441 13.998456 3.0944924 6.5712686 -6.3326726 -8.46344 -5.4444447 4.4542756 4.3313136 -3.4697611 3.6351118 4.2703104 9.657706 -2.459643 -1.1239905 -0.64487076 -3.4054813 5.6941047 -1.4146004 -3.8871057 13.700612 -0.9859339 -0.7921206 -1.3496432 3.9532568 0.67625844 -15.554027 1.2401776 8.37036 3.1686542 -3.6057832 -1.730623 2.952775 4.9840245 -13.807906 5.5903378 4.24643 -3.110304 12.988902 -7.1498814 -2.6572628 7.0371017 7.507458 12.494951 10.980648 3.207752 -12.625211 -8.433886 9.365523 -17.383259 18.584618 5.861424 -10.766049 8.853531 1.5743072 2.5150778 -10.753072 17.838015 18.35639 3.4510949 8.843601 -4.8575916 14.775356 13.174672 -9.520562 -0.7022652 2.580971 2.6866179 24.744955 -6.7865543 -9.362302 16.575302 -10.396002 0.6092619 10.340367 -0.006786391 -4.519686 0.4416896 0.66759086 6.553912 17.488571 7.654261 19.154577 -2.8222952 -16.850174 1.0414265 -11.603073 2.5812201 4.973383 -3.5038164 26.710447 6.3614783 -13.399092 -1.539691 11.654518 12.172322 9.780155 -1.7016354 -3.6706445 2.1791112 16.427872 15.624155 -2.9135256 -2.5795658 -9.950425 7.8199944 -10.370836 1.0896742 2.7535164 0.30214888 2.742062 -6.45196 4.795614 -0.3126693 8.50799 7.6277323 5.835171 8.298529 1.0294709 3.4513612 5.712259 1.8134779 0.55287397 1.0832124 -2.8861024 -7.1072736 9.090029 14.590879 6.3951983 2.0678504 -1.8253758 1.3788824 0.84251237 10.578506 -0.8933522 -2.901358 -8.232573 -2.819745 -2.8291826 8.263755 -1.7789439 -2.7755032 2.3675733 -6.171145 -5.1368093 -0.30380294 -4.831958 9.984145 -3.5110521 -11.455332 -8.698313 6.824919 5.595257 6.400129 0.38638687 6.9977956 2.6527362 2.7984333 -2.3019953 1.2034103 12.431874 -0.45625693 -16.962265 -6.747287 -2.5638683 -1.7597886 -0.5643626 -1.2643335 5.4905252 2.546047 5.861931 -9.367199 -4.4810987 -3.0621395 2.388096 5.440131 -4.2891593 5.1749754 2.150152 7.0254087 0.4329272 -14.585271 -5.3705115 2.9898438 -4.805644 -6.8770075 4.1985703 -0.62951255 1.200918 -7.3140144 5.8786707 7.0858355 7.969107 0.6630482 1.2498732 -1.5984768 0.8321741 5.508314 17.452383 11.785001 -1.3461716 -8.088139 9.955308 3.780506 -3.0742502 -3.2738082 1.1819891 4.6143007 14.043937 -11.95275 -1.3666346 -4.1043725 14.952401 4.305265 9.923254 -9.605695 19.255283 -3.222564 3.0450535 -14.669778 -3.9249253 -3.7637208 11.307491 4.7619224	4,6-di-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 4,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
7000049	0.40713638 0.1991216 1.8031275 -1.2907637 -3.3035638 -1.7106506 0.7497094 1.0079365 -0.3633412 2.8352387 2.352748 -0.4456891 0.13725524 -0.41998255 -0.098246574 -1.713539 1.9735088 -0.45437682 -2.7110617 1.0990149 -3.1260533 -2.3286588 -1.382053 -2.8584194 -2.200745 0.5842351 1.2487936 2.5442579 -1.1284447 -1.6821024 -1.00164 -1.6238326 1.1723757 3.2102501 2.0529397 1.427961 1.0240399 1.4608681 0.29419482 2.50373 -1.6847937 -1.4681553 0.59612143 -0.68541914 -1.2270828 1.5948472 2.0254169 0.07337113 -1.6552784 1.3677955 2.653634 -0.037061766 2.2558184 0.9334434 1.9720817 2.286557 0.89115 -0.29556647 -0.628505 -0.86388415 1.5646776 -1.5060577 0.9369952 1.484528 -0.6353835 -0.14635609 1.3063484 0.052183196 0.7453565 -0.5124341 0.24492927 2.1381416 -2.8049393 0.07821173 -1.1579928 -0.38621262 -1.222989 -0.20323339 0.2722425 0.17519933 -0.98427296 -1.2616493 -0.014567675 0.7903884 1.4825915 -1.1914662 1.082593 2.2841148 0.7941972 1.1023092 -0.2820939 -0.32097116 0.2561423 0.9583965 -0.9855225 1.1570833 1.5633737 0.71690804 -0.48440686 0.30627155 1.8799369 0.4803868 -0.17549051 -0.7474107 -0.91850144 -0.5733963 -0.95398706 1.6407236 1.1711426 2.5227447 -1.5199593 -0.95610404 -1.5045786 -0.96491873 0.6341775 0.27829626 -0.13388127 -0.6845517 0.750374 0.93496335 1.331257 -0.74662966 -1.5738683 -1.0593526 -1.0452349 -1.8356735 1.9978063 2.0190952 0.10167399 2.249969 1.2484535 -1.0513506 -2.5904357 0.96807045 1.2252607 1.0884366 1.049216 0.5200539 4.277839 -0.0024619102 -2.479329 -0.18139195 1.409479 2.6258118 3.5674524 -3.6912272 -1.3566941 2.8270624 -0.969663 1.2662935 0.3131824 -0.81758654 -2.268189 0.23973712 -0.35242462 1.1858637 1.8553624 1.6151285 1.951322 0.22972877 -1.5375179 0.65919554 -1.5497077 -1.2875676 -0.59696615 -1.6254193 3.4135818 2.2584043 -2.2973945 0.9721286 0.9753016 1.8084419 0.61200404 -0.25239837 1.1262952 -1.4791185 3.145453 2.5721347 -0.3626375 -1.195396 1.7937781 -1.017319 -0.9068389 0.9717773 -0.20787692 -0.9583653 -1.3626366 1.3751857 0.89411426 0.7885127 2.157226 2.6707196 0.45035744 0.09340226 -0.12247535 2.2455077 1.0725313 -0.65733767 0.77520776 0.39122844 -1.9466195 -0.35103458 1.7920129 2.2814488 -1.4969486 -0.63067865 0.3488372 -0.057585 0.82534564 1.4228064 0.8962946 0.9216783 -0.12040372 0.015732765 1.7010989 0.38543478 -2.5513518 1.0197464 2.0583158 1.5650347 1.4016511 -0.20856664 -0.9759159 1.2935718 -3.4269507 -1.6466315 -0.22297315 1.0134419 -0.33235526 0.3418666 0.50810206 2.3024678 -0.8798987 0.0480972 0.8429031 -0.112726256 1.3820078 -0.15817878 -0.33899212 -0.021065377 1.9777441 0.33804294 -0.36417732 -0.9802256 0.7107562 -0.13237216 -0.031544793 1.0158315 -2.275137 0.47820997 2.1886914 2.1932454 1.2897434 1.8267394 -0.5373796 -0.15608093 0.7206068 -2.4781706 0.5100343 -0.1368588 0.07658804 -0.2161386 -0.23262565 -1.2528065 0.35621706 -0.6431924 1.6255372 0.1711523 2.830647 -0.83208764 -0.414818 1.0146489 1.5134944 1.9318949 2.8170617 -0.6807147 -0.19073266 0.24157229 -1.3184893 -0.333614 -1.519858 -0.2508703 -3.0456476 -1.0600853 2.7413118 -1.3940057 -1.2705504 0.033174932 1.8190093 1.7126535 4.091404 -0.23922567 2.9602242 -2.0739896 -0.22337772 -3.2088952 -0.3877204 2.104111 3.2435265 0.0063570514	2-methyl-L-serine zwitterion is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of 2-methyl-L-serine. Major species at pH 7.3. It is a tautomer of a 2-methyl-L-serine.
86289154	8.20757 21.513311 3.0390694 -2.3634589 6.157131 -27.897053 -7.377286 14.994395 13.318359 11.676756 10.420736 -15.398885 -7.097811 14.161901 6.8679156 -7.902297 4.3611665 -3.016027 -30.273216 13.493573 -15.888257 -16.219065 -22.957397 -7.0247593 -15.0828495 3.5268366 -2.9227755 11.646571 -2.9508739 -13.94701 1.0384012 0.505234 4.045515 8.657748 21.179691 -0.46726382 2.0600328 13.780089 2.2928388 -3.2088697 -16.484478 6.237135 -1.0261661 -5.7506895 -11.101645 1.2714325 5.7692375 -0.5960324 -4.1507344 6.712531 20.574549 -7.8712783 11.837855 6.449131 16.604727 -5.413909 -4.158017 -4.339018 -13.428707 -8.227276 6.9637933 -8.961593 3.3049297 7.913511 -5.9477344 2.0479147 4.443994 4.4485474 2.3322153 -0.67157197 1.9781748 5.2186766 -16.6362 3.8617995 -1.1968327 -0.41353464 -17.746477 11.105592 3.5978067 7.1547804 -5.254411 -11.592144 -1.3430997 4.472746 -0.40724903 -1.6473566 16.527374 5.834455 11.456545 -9.335834 -3.7676969 -2.3557432 3.5465517 -1.2442012 -9.831653 -1.2710092 13.25875 -3.0250769 1.4520957 -2.8523934 9.233378 3.268541 -16.966862 0.7879643 5.360607 -3.0880678 7.1081796 -5.42002 4.595623 14.168679 -11.35352 -0.3987226 -3.0527775 -2.2205522 23.795258 -2.7545958 0.012682281 -1.9420915 18.924988 9.595606 17.652071 -3.608785 -27.227354 0.9631101 11.569956 -21.865313 28.405579 13.079754 -3.3160357 15.883109 7.6740284 5.43719 -17.2789 17.94943 29.464577 5.6275077 13.2846155 -1.1621447 19.76415 17.727734 3.0056043 -4.358736 4.1705775 10.178744 25.609219 -11.5471325 -3.8200574 26.882975 -19.795013 3.009137 17.269428 2.6115215 -24.057507 -3.9338596 -2.4083128 6.563941 21.169165 17.465178 18.042068 -7.6948805 -12.059991 0.5169728 -20.348438 -5.5516524 7.453439 -15.015156 33.259407 8.090809 -15.464509 -3.5791194 7.8082633 6.4581995 15.526881 -8.668736 1.3755305 -4.0895452 13.5889015 5.721781 9.959989 2.9318073 -5.5577545 2.9359899 -7.126613 -9.420712 8.94935 -6.2199163 -0.52618986 -6.2232404 0.8599236 -5.633178 16.238224 7.150079 1.3281933 2.0815609 -10.060529 4.9569383 1.011424 -6.8323307 -4.884944 -0.14084516 -4.78556 -11.496135 9.394427 18.36486 8.815921 5.872905 2.8147137 -5.7141848 11.894731 16.206564 2.7099733 2.0911434 -4.586397 6.538131 -4.9751525 10.404625 1.8906982 6.7575297 9.661319 -5.610311 -2.3539767 -18.326937 -7.048791 4.586877 -9.348594 -14.242225 -6.08493 -7.900651 4.4211745 -4.8776727 -1.4336884 10.911101 1.6224108 -1.9139128 -1.1894873 1.7351027 16.692457 -4.909921 -3.9470305 -6.9038553 2.6950157 -7.7579365 -6.984752 -3.3512127 10.148359 -2.9732885 2.4300554 -4.701783 -0.5014146 -6.2467165 9.089669 7.329857 4.443402 2.1869433 4.2366524 15.697452 -1.0942491 -22.014511 -6.481925 -4.0623627 -6.420506 -5.490021 -0.41714978 -0.090244755 3.3366015 -6.5494494 1.7597382 5.231495 3.7469692 -0.4712334 0.6811813 8.604949 10.965683 -4.4244757 21.980892 6.4101276 5.5158725 -12.807581 -0.14913076 6.834972 7.5002956 -11.7166815 -6.5278554 -1.3740202 8.329817 -15.731234 -1.9459292 -10.629293 4.268509 -5.6610575 8.248182 -1.5193534 14.586139 -5.962259 5.9845014 -13.426611 -5.4499564 3.4772644 2.9562018 8.941743	Alpha-NADPH(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of alpha-NADPH; major species at pH 7.3. It is a conjugate base of an alpha-NADPH.
7191	-1.443596 5.8944817 -1.2188144 -3.3942456 1.301166 -5.981751 -7.6367207 3.2705438 -3.3414483 2.9463768 3.3109307 -2.300462 1.5615168 3.1674988 2.6795774 -1.7638694 1.2944696 1.9668968 -5.7192197 2.3660772 -3.42853 0.48484102 0.16192222 -4.750597 -0.70121515 -1.4680973 -1.4223768 5.4390492 -2.3670042 -4.1014023 -1.2106997 -1.6760045 2.0272558 0.9247377 -1.029953 2.844485 4.0433908 1.4497902 0.33951807 0.6678673 -3.1567822 3.196557 2.8149524 -2.6877182 -3.271327 -3.6366744 5.161416 -2.2888358 -1.7539247 1.485579 5.9092145 0.021579243 2.9586344 1.8287343 -1.6355392 -1.6915107 -1.9554079 -4.3998685 -4.2617636 0.73381776 -0.542417 -1.1211756 -0.11621298 2.273841 -0.7107487 2.6254916 -1.5730665 -1.0983096 0.5941907 2.3540213 -1.6025054 3.529645 -2.4929564 1.3161095 -2.2170925 0.206092 -4.3202863 3.75948 2.5606885 5.377515 1.7268757 -1.6639031 2.5035722 -0.5445141 -2.6694202 -1.176088 2.3808267 -1.4862597 5.9571147 -0.8308992 -1.9624128 -4.7214556 -0.027497657 1.6438018 0.6066325 -0.34095758 -0.6750529 0.24504839 -5.021351 -1.4585265 -2.7806332 -1.3890754 -2.5382118 -3.553639 1.6741166 0.47211057 0.8337161 -4.8515215 0.46449125 1.5162978 -0.27582905 -4.7645807 -4.3708215 -2.224726 4.597349 -2.6711185 3.8986113 2.6498675 1.0245988 2.9628026 0.5203042 -1.7285116 -4.462454 -1.1887473 6.3251014 -5.3918242 3.9321108 4.441124 3.269556 0.38403606 4.5746956 1.3681751 -5.2369895 2.4062986 4.23551 3.5140545 -2.7550378 -4.57128 1.1740738 3.7240145 -0.98698556 1.119351 -0.36972678 2.2895265 7.5066524 -7.6040535 -0.2609556 1.1954278 -6.018208 2.3826997 8.251252 -4.0023007 -8.094379 0.8853092 -1.0079354 0.34966716 2.5270345 0.14094906 2.612241 -6.385311 -1.6643231 -0.32584146 -3.2746506 -2.4613826 2.792202 -3.1542802 9.4629345 2.1406922 -3.2055411 -2.0851665 0.029588316 -2.1820004 5.6737905 0.50070643 2.7116795 -4.447825 3.5415583 -0.18401188 -5.2105656 -1.666976 6.0543776 -0.5269423 -4.3932624 -1.2356192 4.18258 0.81814647 -5.413691 3.0168722 -2.6956165 0.2826212 7.5811706 -1.3539331 -0.35468492 -2.4410493 -3.621852 -2.7559414 2.7799757 0.51749575 -0.28934333 -0.9153998 -0.6912545 -7.818882 0.53984463 3.3493838 -0.3085698 2.2009952 2.0324044 0.02703622 5.976193 4.0844812 -0.39109054 5.2370324 2.9225721 1.5363009 3.0454688 1.4364548 -3.513491 1.8360777 0.73618114 -1.6673702 2.8571224 -6.986475 -6.083304 -1.8018829 -6.1284328 1.5374324 5.007494 -1.3267308 0.57956505 -2.840715 0.5530136 7.03828 1.5235559 -1.8279107 -1.5553722 1.9713889 -1.3709295 0.121550985 0.9997961 0.30598116 -0.12268999 -3.1223829 -3.0493762 0.5961287 -0.29876706 -2.976497 4.0000286 0.8427492 -3.9391463 1.6253182 2.128762 4.3635902 2.944652 -2.9600768 -3.5754182 0.81444985 2.964458 -3.9294841 0.044832915 -4.0985928 -1.2322618 -1.0147521 -4.6139493 1.474757 -4.0881877 -2.2920682 -3.7394283 0.73546267 0.4991756 3.491178 0.85834205 -1.1670353 2.5920906 6.569092 8.575676 -3.6479857 1.8730361 2.6303434 -1.2101113 0.7447717 -4.4430714 -5.81089 -3.596591 5.2210536 3.2181678 -1.7540945 4.8253145 -1.9997729 1.9741603 -1.1535406 3.196244 2.74715 4.1395817 -1.6314203 2.3728297 -2.3762171 1.6557347 0.02017393 0.29347974 3.9637504	Benzyl nicotinate is a benzyl ester resulting from the formal condensation of the carboxy group of nicotinic acid with benzyl alcohol. It has been used as a rubefacient. It has a role as a vasodilator agent. It derives from a nicotinic acid.
91972282	1.12823 3.1169026 1.1598481 -2.8886118 -3.522039 -5.9687805 -4.374895 -0.55869395 -4.8587084 2.6725526 5.759879 -9.600654 0.67892337 4.0894833 -2.0895267 -0.50788295 -0.7047353 -1.6400685 -8.803064 3.97084 -7.865325 -5.142867 -2.8507895 -5.6462545 -4.602887 3.8453302 1.0103142 8.2180805 -1.7391646 -5.1188755 2.0518818 -7.135584 -4.03915 5.03765 6.8167562 0.89032376 -4.5947533 4.458696 -2.8083107 4.304307 -3.4234724 -2.6466274 -1.2798272 -1.6313989 -3.240594 -2.8074684 0.12851968 1.0039321 0.18315591 6.393579 5.293887 -0.3462111 2.1791296 4.201113 2.649702 0.021459676 3.2220883 1.7737362 -3.9938447 -2.6916208 -1.797705 -6.122813 1.5106755 9.596853 0.45915723 -2.1240277 5.7583437 1.5125186 1.5198615 -2.6736228 -1.372155 3.7952456 -5.173231 -1.5795684 -0.2453123 -1.7442524 -4.1081085 4.3227816 0.72037923 3.4150753 -4.4355106 -0.879128 -1.4777387 5.1850863 3.3356678 -4.4949684 2.0187564 0.67529124 9.153008 -1.917229 1.3311412 1.1201729 -0.007418424 -0.06024484 -1.6304916 7.1346054 -1.3462993 2.8653078 -1.0056233 -1.1007922 2.846989 -0.44269222 -4.608142 -2.7849166 0.15979218 0.14012331 -2.2037277 -0.37789524 -2.3273776 6.2611423 -2.8026457 -6.2352433 -6.5955825 -0.42137098 4.174379 -0.27903742 0.4803954 3.9706678 5.185339 3.0936205 4.369366 2.0707402 -4.9264708 0.6517845 3.6632006 -7.820332 7.689401 8.146757 -0.9083214 1.8178371 8.022941 -0.50264305 -6.9418173 5.1392107 4.9295826 -0.6418795 2.1665146 2.2690825 8.798838 0.27117908 -3.639791 -1.5270867 -2.0485628 3.6713295 6.777693 -6.4888687 0.35011238 3.3897388 -0.87153894 0.8876983 -2.9939423 1.0977488 -9.9185295 0.96478623 2.3836913 -1.6842281 5.448983 3.9646165 6.694986 -2.0661385 -8.369323 1.4967846 -3.4513927 -6.425855 1.2912611 -2.3400743 7.1519423 5.0317492 -4.7314625 2.064738 -0.74104923 8.955379 -0.5659474 1.0131567 -3.3919392 -2.0857763 6.712158 9.058866 -5.1731987 -8.945551 2.0186658 1.2716025 -4.033908 3.0755951 5.7375345 -1.780575 -1.3593429 1.3997698 4.6298857 5.730111 1.9443487 6.3383107 0.71775943 -2.9339087 0.8523599 1.1618935 2.3017845 2.4734373 1.1400744 0.10536404 0.15972583 0.9226714 3.5538301 4.1651187 2.1853945 -1.2197905 0.6701418 -0.033109605 1.0027335 1.7040789 2.3248222 -3.6685367 0.79366934 -0.5969029 0.69983697 2.7619946 -3.2666605 -2.537752 1.3769686 -1.6123705 0.27641383 -1.524668 -2.886883 3.9502752 -9.250665 -0.7138933 -3.2532446 1.4848326 -5.428479 3.7091935 2.583623 1.5396518 -1.9669718 -1.6803244 4.9351263 -0.9367332 4.95685 -0.7829282 -3.3891594 -1.5977163 -1.8451967 0.47438842 2.418296 -1.583802 4.5205107 -0.3470054 -0.97849864 -1.6455225 -3.5401955 -0.39845592 4.3667436 2.3784351 -1.6463816 3.3367078 -0.33580196 -0.7701961 2.1212347 -2.8554785 -2.4608095 1.4568921 1.6486931 -2.4512916 -1.2346478 -1.5929574 0.4352234 2.5814526 1.0295213 -1.0573876 6.318798 -1.8925068 0.9163794 -4.748841 -2.352561 -0.6258137 6.4353104 1.0086147 1.3017969 -2.2533627 1.5527006 -2.129461 -4.959067 -0.33338812 -3.0072033 3.9538128 8.026896 -0.34261504 -1.1322933 -0.82003194 4.9085946 0.9375718 5.6566663 -0.69168687 7.877496 -7.523952 -2.1893127 -7.5791917 -2.7846081 -1.7323194 0.9420293 4.391763	Methoxymycolate type-1 (VI) is the conjugate base of methoxymycolic acid type-1 (VI). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
11977776	5.027782 5.2978354 -5.1415424 -2.3089428 -5.3429646 -5.9937835 -6.0723715 -1.0961485 0.35637277 9.56056 7.578756 -7.6464996 0.15818343 9.12454 2.4435878 0.44025874 10.576451 -2.973441 -9.85027 7.800733 -6.504791 -7.8786597 -9.379578 -2.449102 -8.866171 1.5390542 -0.093930766 16.378347 -1.9784827 -7.315159 -1.1169595 2.9048703 -0.2944001 6.4635744 8.53674 2.1140962 -1.6658951 5.7504067 -2.5084448 2.2244515 -6.6052666 4.6869946 9.858808 -1.1473649 -1.0247146 -3.5482001 4.1575007 -4.9235864 -4.077629 5.1430354 5.8439074 -4.569719 4.372164 0.432418 4.394967 6.377001 -0.39694503 4.867927 -2.2921622 0.16915855 5.9395537 -6.7675543 -3.1677125 9.430113 -4.6475883 0.48949015 2.6884704 3.844964 3.202521 -1.890395 -2.4631417 3.4728894 -5.6166015 -0.6618861 4.8591347 -6.454671 -3.9421651 8.900146 5.1484623 5.542585 -4.0557623 -4.603954 -1.9643357 8.70501 2.7380023 -8.1583395 3.7973006 -2.46384 14.060277 -5.50681 3.2027311 -1.5765305 -3.1813478 4.4558086 -2.7800355 5.952801 -0.57520956 -2.4563248 -3.2403307 -2.0201714 1.0837711 -10.32007 -9.614347 -1.6358578 4.6518297 2.7402816 -7.5369024 -9.880244 -6.5776377 9.650298 -8.433427 3.0832698 2.3620694 0.038882107 5.8982296 -5.4607954 -0.32196695 -0.39435416 3.5499728 7.4226665 1.741832 2.7224941 -3.5942101 -4.0235286 7.230792 -10.271535 10.516713 6.044794 -3.2896726 9.510749 5.2630386 1.7454039 -10.176476 3.0035315 7.299085 2.880741 5.6626725 4.4654937 11.120596 7.0352435 -6.711451 0.84008926 -0.3184481 5.9230747 1.0586075 -7.803059 -6.5381746 5.867825 -4.213756 1.1215566 -3.7693799 -3.0447972 -5.5416327 1.1090112 5.339846 -1.547851 6.8236933 5.449527 6.7358193 -3.1962457 -8.653911 2.4884124 -8.3363285 -3.96812 -10.830396 -4.5980163 9.467524 2.050279 -5.915295 -1.4083943 -0.65574247 2.7231069 2.8376894 2.7308385 -2.32753 -3.4964354 1.6795863 9.290825 -2.6255908 2.2409503 -0.5683557 6.3647256 -8.78602 -1.1668643 6.428458 1.4025737 -4.4050074 1.4464988 1.4145317 3.3995426 9.896979 6.6739135 7.226994 -7.089692 0.6366038 1.2800243 8.517931 0.4485445 2.00603 1.5221642 0.6775799 -1.1123034 5.7286057 7.4697833 4.8959293 6.5599256 3.448729 0.25831765 1.8180895 7.0839047 -1.3623697 0.09671363 -2.570353 -6.2317863 5.7373476 2.4921603 -1.2487179 -5.3185496 0.04819415 2.9889755 5.6139264 -4.456679 -5.1175127 1.1629764 -1.2815018 -4.5388784 -0.42359537 1.1955909 -1.5527706 4.4293485 -0.46027523 -0.39960706 3.883232 -3.843167 2.1895869 5.3282886 2.9418917 0.32390448 -1.3530805 -7.6179996 -4.47444 -2.3816416 -4.2651305 3.4426541 -7.120933 -4.362795 1.8092809 5.3720484 -2.4735754 -3.9900308 3.542863 1.087953 -1.5481555 2.0651658 -1.6816458 6.835225 5.628336 -3.4492073 2.6924205 0.54883873 -5.9079723 0.16676398 -5.5224075 -0.69071275 -7.7638826 -4.3537464 0.22007081 -2.4609995 4.549958 -1.686875 -4.1357427 -0.12874568 -2.12163 8.727475 8.574645 -3.883991 -3.6961899 -2.5843558 -3.0514767 -7.3700237 -11.255701 -4.4650497 0.6816578 0.95846546 0.9540068 -8.338503 -9.20625 -0.51383835 9.010449 3.3617399 3.223791 -2.9450057 11.36884 -0.117369846 -2.4328067 -10.264227 2.2844908 -1.7455982 2.207286 6.143089	Progesterone 3-O-(carboxymethyl)oxime is an oxime O-ether consisting of progesterone having an O-(carboxymethyl)oxime group at the 3-position. It is an oxime O-ether, a 20-oxo steroid and a monocarboxylic acid. It derives from a progesterone.
8663	-1.8751048 2.2422297 -1.0753508 -1.5689266 1.4173305 -5.0967064 -3.9792492 2.1718416 -3.3890314 1.6712549 3.2259448 -3.2910414 1.2679275 3.9652607 3.648846 -0.83287615 1.2994952 0.78671604 -5.16423 2.1747873 -2.8137681 -1.2084694 1.4064255 -3.6304517 1.8970602 -0.6502085 -1.56989 3.729961 -1.5829804 -2.2586045 -1.2433513 -1.4116538 1.8905796 1.2285128 -1.3539892 2.1383393 1.7101678 0.54850954 0.07569748 0.07239963 -1.8073614 1.730566 1.7930636 -2.6297927 -0.7591175 -1.4618157 5.4342127 -2.2256129 -0.6218633 2.2343292 3.6490757 0.53305984 1.4876955 1.1342635 -2.3801026 -0.2763099 -3.5365462 -3.125334 -2.9158962 0.53411746 -1.4915137 0.09733604 -0.3497206 -0.026083082 -0.86795586 0.47453672 -1.0895525 -0.25351992 -1.5517995 1.8785654 0.5195304 1.9146764 -0.057599366 1.1898181 -1.3296919 -1.2554374 -2.4038627 3.9596763 3.2518325 3.7487373 2.2310662 -1.5599657 0.6743059 -1.1445227 -1.4578123 -0.7547122 1.1191317 -2.1164494 4.183067 -1.1918802 -0.45244387 -5.083254 -0.8892714 0.5992974 0.7930772 0.5943145 -0.62422955 0.36857232 -4.9595213 0.061282173 -2.7447329 -2.485649 -2.6454854 -1.379888 2.4351761 0.5995349 0.032111347 -3.5414054 1.5990984 -0.680179 -1.7916313 -2.7081327 -2.0264337 -1.1657165 4.4431357 -2.4791298 2.4609678 -0.2251162 0.26717958 3.4370723 0.24948323 -0.42540672 -2.9180493 -1.2107991 5.4153857 -3.4571204 0.9455763 4.293575 0.16670612 0.067531444 2.3560247 0.85886353 -3.9620988 -1.0303828 3.6475787 2.6789687 -2.0574055 -3.8023987 -0.51437986 2.8026664 -1.3641636 -0.12413308 -0.3650483 2.7304304 6.270289 -2.8831837 -0.40774268 -0.08321946 -3.8957727 1.1983051 6.610153 -3.8011098 -7.5997057 1.4921206 -1.8078798 0.67979985 1.37081 -0.98012155 -0.49173662 -5.216755 0.19765738 -1.2377615 -1.7831932 -1.4816309 3.7170498 -1.2600684 5.7937064 1.8334295 -1.3232331 -3.2836995 -0.47729167 -1.4336743 3.6543336 -0.5138932 2.8411944 -2.5389185 2.2645977 -1.0128129 -4.210743 0.4368932 5.3912063 -0.34490094 -4.130365 -0.7655997 2.6845207 0.5722409 -4.601969 1.0763285 -2.4422817 0.681141 4.882665 -2.2100892 -0.4921348 -1.2080253 -4.3008213 -1.5252078 2.7635307 -0.2720002 -1.4367441 -1.2732117 1.4676476 -6.8742776 1.638951 1.5475473 0.078866586 0.47024035 0.43036336 -1.4238048 4.258919 2.2796822 -0.40648782 4.4729853 0.387764 0.8783375 3.0776312 1.0204774 -1.5206001 1.9213368 -0.851432 -2.391523 1.7201521 -5.689246 -4.1457977 -2.9680727 -4.1258173 0.5853899 3.8204868 -0.9070535 0.6444767 -2.3092918 1.8054872 6.12474 1.6690849 -1.2593458 -2.402253 -0.17096871 -2.3277516 1.105458 1.6798723 -1.4493204 -0.036263123 -2.7274282 -2.154111 0.044785112 -0.65725183 -1.3456941 1.7908646 -0.25897482 -3.1806545 2.0522728 0.8313374 4.285092 2.2820292 -0.8668507 -2.9376826 0.13756287 2.0021286 -2.1390069 -0.03838586 -3.9605432 -1.1054878 -1.6406927 -3.5412889 2.7722285 -4.3896484 -1.0137794 -1.7788718 0.6540735 0.3155251 3.543706 1.5732995 -1.3811737 0.6226221 5.643941 6.0254683 -2.3981895 2.3444638 3.9337149 0.5318446 -0.35564148 -4.023367 -5.1252155 -2.6556504 4.687741 2.148627 -2.0605195 3.3551323 -1.0185452 3.2519548 -0.037324928 0.9789068 0.9710404 3.4142435 -1.1444712 1.1744976 -2.2635465 1.2097019 -0.8474502 0.9226937 1.9963243	2-naphthol is a naphthol carrying a hydroxy group at position 2. It has a role as an antinematodal drug, a genotoxin, a human xenobiotic metabolite and a mouse metabolite.
6518188	1.1285696 3.0425196 0.36482078 -0.6997289 -0.7744494 -3.5252647 0.4963472 1.624059 1.3303733 1.5136113 2.8460438 -1.2518835 -0.34170482 0.8491892 -0.13693857 -1.3165922 0.74544513 -0.43206856 -3.8370364 1.8657192 -1.6036763 -3.2284498 -2.8218517 -0.6820505 -2.3617418 -0.50158584 -0.15071028 2.0761335 -0.7594755 -1.822936 -0.7102118 -0.8005854 0.3887253 1.3679824 2.566363 1.0587826 0.12078746 1.9379512 0.52685887 0.15953153 -1.4676769 2.1536353 -0.866657 -2.035543 -2.0498958 1.000899 1.270291 -0.17596555 -0.69005305 -0.31856233 3.827174 -1.3878845 1.2949011 1.6426023 2.9502864 -0.7525951 -0.337393 -0.9699157 -2.1825526 -1.2502587 0.8647773 -0.9723677 1.3587484 2.108893 -1.1260157 1.660303 1.1791555 -0.3332863 1.5335664 -0.007868603 0.8698131 1.8522393 -3.9352603 0.6518365 -0.19609487 -0.4526805 -3.7231255 0.5473494 0.7221513 0.8824213 -1.0478101 -2.0548606 -1.3458458 -0.029091664 -0.23546237 -0.79311705 2.0972865 1.4241986 2.121126 -0.18784738 -0.9803065 0.082446754 0.5383122 0.7440148 -2.20521 0.53824645 4.0652742 -0.8206041 1.4475698 -0.67233366 2.5936754 0.617044 -2.3276017 -0.994693 -1.6598433 -0.9239384 -0.32524756 -1.5857704 1.5759108 2.8450146 -2.087456 -1.1988475 -1.1456636 0.5030735 2.540003 0.6658446 -0.07433333 -0.62541974 1.1045794 0.80723965 1.9688851 -0.22739118 -3.305879 -0.19775367 0.46332592 -3.052449 3.6096258 2.893589 0.549133 2.9041724 1.3638595 0.93007964 -3.2867193 2.3857975 3.325859 0.50212264 2.6440065 0.37803596 4.4796257 2.1156602 0.05997649 -0.31609282 -1.3700662 1.498287 3.507215 -3.9820771 -0.04474272 3.559872 -1.5973915 0.46550232 1.403338 0.97364074 -4.2861724 -0.6723459 0.8863902 1.3312098 2.6134193 2.6234655 3.0694726 -1.0996028 -2.3851118 1.1099645 -2.680859 -1.4311792 0.67392075 -2.1306062 3.7194426 1.7296686 -3.8402338 0.4941616 2.2069442 3.3914704 1.5522741 0.59567994 -0.908929 -1.2127733 4.090147 2.6516228 1.5221121 -0.77674043 -0.6915145 0.11578109 -2.4943361 -0.49881074 0.23991536 -0.19018179 -0.7009038 0.42241696 0.5034216 -0.36850265 2.0143766 3.3546603 1.8890277 -0.54333925 -1.017914 0.3385204 2.6612008 0.013093594 -1.7532856 -0.04602859 -3.2927434 -1.1962497 1.9247406 3.2010472 1.1092485 0.8016635 0.78452134 1.2096766 2.5251958 3.0855381 -0.22097805 -0.53405553 -0.64993745 -0.46306282 -0.26605704 0.46849823 -0.91617024 0.8938409 3.4541202 1.0013294 -1.4021107 0.097863734 -1.586459 1.8364933 -1.3093044 -1.3189312 -0.32865056 0.6067544 -0.8175677 -0.16460073 0.52803546 2.2353456 -1.1853011 0.02701509 -0.1843211 0.0974765 1.5656953 -1.771401 -1.3988832 -0.8337659 1.0367436 1.0520144 -0.2975516 -1.1124153 1.5535979 -1.0372268 -0.2495298 0.7363558 0.37224364 -0.39344472 0.8530966 0.2295865 -0.14596015 0.18169054 0.2993809 1.1245838 -0.6525971 -1.5758998 0.16165502 0.31952277 0.31645393 -0.97569966 0.23970956 -0.73808825 0.8896268 -0.071814045 -0.11468963 0.10808143 0.72918254 -1.5308237 0.01313521 0.89123327 2.4047656 -0.43642995 1.9157718 1.1269578 -0.054415837 -2.714735 -0.15699354 1.0464551 0.3670205 -1.4593365 -2.0477166 -0.43104613 1.0895869 -1.9261038 1.3692925 -1.302974 0.28221235 -0.08622201 2.6610026 -0.6981716 1.3346872 -1.7770164 0.3653562 -2.3979886 -1.706642 1.1166031 1.5609218 1.6120207	Acetyl phosphate(1-) is an acyl monophosphate(1-) that is the conjugate base of acetyl dihydrogen phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate base of an acetyl dihydrogen phosphate. It is a conjugate acid of an acetyl phosphate(2-).
11542139	3.3612258 10.982394 5.622312 -12.316631 3.695423 -16.218119 -4.9505234 7.9185886 -4.82531 6.6517367 9.616219 -14.2045965 -1.886138 -1.6370313 0.019224003 -7.0808187 0.08044867 5.203332 -25.30131 3.724032 -11.293193 -12.478808 -4.000047 -22.075218 -8.6039505 13.421085 2.8797848 14.413377 -8.477597 -11.102714 3.3258471 -8.693844 -0.51438504 12.999724 18.448944 9.917365 -9.426118 24.451258 -2.9791398 11.253611 -8.071037 -14.046285 -1.752164 -2.1950982 -16.272518 0.1384727 -4.3614674 8.171302 -1.7580345 19.201857 13.748692 5.810612 13.3523 8.146158 13.612952 -10.479628 1.5631454 3.0191035 0.12983656 -6.5897303 -1.4066485 -20.243385 3.4940498 21.158785 7.2837143 0.51950866 1.0080258 -0.9882282 3.8606925 -7.4768133 0.15926248 -0.7242675 -10.732135 10.410088 -3.488925 -0.91329837 -8.598076 13.565664 0.85204816 3.5744035 -14.434624 -5.6288614 -0.32646585 13.071979 5.402233 -1.8401239 8.838305 5.4501333 22.015745 -11.031382 4.2276673 8.933147 8.393985 -1.5489225 1.3245592 -2.7535706 5.00218 2.14213 7.3585577 10.884028 12.290202 7.268186 -13.007097 -1.3797901 -8.223457 9.523526 1.6534493 4.8183656 6.2135487 15.289439 -11.14354 9.771012 -10.850144 -4.6058674 8.332145 -5.7140875 -6.600568 9.1713505 13.995864 18.212194 22.532623 7.3751664 -15.008036 -1.6710992 9.694864 -31.205217 17.497177 20.659508 -4.162395 13.345838 17.48749 -8.48194 -10.305043 12.504868 19.660112 -3.4229507 8.875803 2.2053366 26.605396 4.0931706 -13.139284 2.0824187 4.050341 9.718404 26.30581 -26.487604 -11.437606 23.10464 -18.566341 2.585506 9.011835 0.71448255 -14.208484 6.9719486 -8.935732 7.747674 15.307643 20.21307 30.711926 -3.7202468 -22.650867 4.7236805 -11.513365 -12.643758 15.397533 1.6298978 20.955486 16.566956 -10.550548 11.420947 8.723969 19.553047 0.42789117 -0.7702134 -5.7044497 -0.26469165 27.16645 13.57598 -20.986307 -21.964611 -2.8494687 3.6884341 -12.396601 3.1554785 12.58379 6.13371 -1.3288319 -3.5825543 9.715963 13.909655 6.9914856 21.974045 -3.916926 0.582841 0.15356946 5.8830757 2.2952623 11.284127 9.700801 2.669821 -8.462982 -1.7942743 7.4819145 10.268928 5.0926585 -12.526251 -0.63228965 0.12244898 0.6849682 3.4795806 -5.072071 -2.356213 5.409188 -16.166147 -1.9344008 3.0665493 -11.318107 -2.9641442 15.149815 -9.057391 -6.201747 9.116561 -7.4802284 11.023563 -29.091082 -0.0864602 -12.811705 1.0450149 -8.501682 14.078361 0.09937945 3.2346172 -7.194226 -6.4300523 0.98610795 -0.26040953 21.543392 0.7608914 -13.37664 -1.643502 -3.0707264 -6.7381797 5.3695188 -5.4865413 10.382156 7.679571 3.1332006 -7.7606993 -7.375036 12.518034 10.892635 0.5155725 -3.8087468 6.687246 6.179209 -2.6061137 10.6011505 -16.564884 -14.248171 -5.454207 0.6628892 -11.287771 -0.75986177 -7.1692224 9.815933 -2.1036346 5.926044 -7.668298 16.52469 -6.3649745 -7.9717116 -5.833514 1.1378316 3.7293017 7.8745933 24.445185 -6.487723 -7.864328 14.976477 -3.5917249 -7.4315953 -1.6933973 -3.5509338 -2.0519533 19.368124 4.01557 -0.87732226 -2.892683 15.778803 11.245589 14.815025 1.8929777 17.573069 -1.9118056 7.412281 -16.316612 6.9947286 -1.5481061 9.954826 8.729009	N-(hexadecanoyl)-beta-D-galactosylsphingosine is a D-galactosyl-N-acylsphingosine in which the ceramide N-acyl group is specified as hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
5460378	-0.55057585 2.4961946 -0.5147393 -2.3547697 0.6772862 -3.9604564 -3.836241 1.8198423 -2.464349 0.67832804 2.6321988 -2.752932 0.6614247 1.8298128 0.14120018 -1.2054138 0.34063566 0.50279 -4.368835 1.8451911 -4.166377 -1.999248 -0.382133 -4.490158 0.9919009 0.5610182 -0.22040696 3.6365428 -0.95691776 -2.9685113 -2.3427627 -2.9170814 2.6649826 2.0326955 -0.36404598 3.0005774 1.624666 1.7593601 0.22466911 2.3698437 -2.6147146 -0.54380476 2.437405 -2.1314588 -2.3000388 -1.2576145 3.53632 -2.7752526 -1.6353954 1.3261194 3.5476081 1.0655081 3.366318 2.717583 0.23085612 0.4655238 -1.0276928 -3.3818815 -2.6397755 0.66254205 -0.43087935 0.1511847 -0.77975625 1.1080052 -0.76849145 1.3730174 0.1557723 0.11315233 -0.10607994 0.97360134 0.934723 2.381444 -0.4320255 -0.42596114 -1.8354819 -0.7695269 -0.8742983 1.3023503 2.5038638 3.2082462 1.325669 -3.2944984 0.25179076 -0.99953634 -0.33124498 -0.50816846 -0.10376796 1.6740541 2.127371 -0.42790222 -0.81525356 -2.0082567 -0.30620313 1.1328613 -0.15230313 1.2665585 -0.6767733 0.24156955 -4.0266876 -0.46095538 0.12049949 -1.6497549 -3.2463324 -2.420362 0.46342272 0.42498228 0.1646548 -2.287187 1.0255253 1.6963187 -1.5601662 -2.7920823 -3.0286937 -1.7637227 2.3888235 -1.3743376 3.827069 0.39779022 -0.03787502 1.93809 1.5953991 -2.421828 -2.8033323 -1.3678868 2.3367405 -2.5230217 1.7522327 3.2435625 1.1268349 0.2619184 3.335997 -0.6714777 -3.7589927 1.917048 2.653176 2.034343 -0.597228 -1.953853 2.9124477 0.86323065 -0.21577588 0.15443684 0.16241995 1.9329553 4.7763133 -4.715504 -0.8079645 1.8198606 -2.6607478 1.0063577 3.8772213 -2.1204357 -4.622733 -0.58928406 -0.26303834 0.05319543 3.1625283 0.06276496 0.23868233 -2.2342548 -1.9395558 -0.13452184 -2.123812 -2.1694334 2.1263819 -3.204126 5.901374 1.9157828 -2.1033275 -0.13087286 -0.517211 -0.1729042 3.680707 -0.47415468 2.1268587 -2.3646894 2.6823287 -0.88831156 -2.387169 -1.3603351 5.2319574 0.21689835 -2.6541 -0.4822185 2.7125092 0.4151352 -4.1203637 1.6667322 -1.1650537 0.5851039 5.8128934 0.6383636 -0.26082495 -1.1290212 -3.5330377 -0.27571595 1.6267886 0.19498044 -0.54733694 -1.9027927 -1.2519441 -4.8658257 1.3608952 1.7547026 0.38218555 0.296898 0.39517075 -0.33064532 3.1355426 1.7474747 -1.903708 2.9667926 1.6674163 0.0398826 3.38077 -0.024059482 -3.5113468 -0.75173616 -0.17511526 -0.88103455 1.8426608 -4.145976 -3.8259246 0.061240226 -3.8209918 0.55818594 3.2994013 -2.227991 -0.62028277 -1.7920004 1.3118942 4.1494627 0.4243998 -1.0949945 -0.44140786 0.22705759 1.0390099 -0.30461776 -0.04605159 1.318375 1.2040732 -2.218498 -1.1727366 0.9589451 -0.36085433 -2.4143927 2.2494328 1.290279 -2.9854722 0.41311455 2.0848505 2.7943604 0.5484557 -0.9056704 -2.6672604 -0.5476216 2.987028 -1.2122526 0.200941 -3.932233 0.43075287 -1.3859154 -1.5057253 1.6166463 -3.4808793 -0.4631229 -1.0682225 0.06344639 1.005096 1.5067073 0.15748096 -0.33436108 2.0602026 5.0006113 5.1933284 -2.8496737 2.006361 2.9225373 -2.147502 -0.25803775 -4.2689776 -3.6817803 -2.4058137 2.1699972 1.5396388 -0.41259518 2.8385358 -0.8437291 2.2991023 -1.234658 3.5235305 1.6899669 2.4137628 -2.3018267 1.2136518 -1.3463984 0.8823193 1.4194095 1.5418117 2.0306275	4-chlorophenylacetate is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 4-chlorophenylacetic acid. It has a role as a xenobiotic metabolite. It derives from an acetate. It is a conjugate base of a 4-chlorophenylacetic acid.
25116642	0.38926864 11.61235 3.7763963 -10.257515 4.174852 -18.439627 -7.231818 7.5384116 -3.3796668 5.7095566 7.3738327 -14.794291 -3.7460575 3.7713225 0.385114 -6.263537 0.5078467 1.3161796 -24.072906 6.57377 -13.607084 -13.135817 -5.381964 -19.85982 -6.7567835 10.080607 3.3099005 11.696485 -5.9797206 -10.880652 1.8669143 -6.850325 0.9251251 11.902448 13.507408 8.659443 -4.7427254 19.07985 -3.4321723 7.8063416 -10.041919 -8.104214 0.27912205 -3.8848617 -13.709919 -1.5923901 -0.23913838 5.6890078 -2.0764797 18.236168 12.913035 4.9881 11.236863 6.7125382 10.313719 -6.3043537 1.6534514 0.85798085 -2.526561 -4.3407254 -0.9079829 -15.065658 4.3152366 15.3948 3.4182177 1.4184119 1.7831941 -0.75230324 1.0883819 -3.3340867 -0.35809934 3.1332164 -8.654509 8.474615 -4.534445 -3.0862508 -8.689056 12.367626 3.215898 5.642904 -9.893468 -8.148851 -0.6095717 7.3128395 5.0865126 -4.0587983 10.097664 5.66047 19.99968 -7.5472283 0.5493729 1.2259506 4.99452 -0.52384067 2.377135 -0.8970728 4.783427 1.7590789 0.26006946 7.740125 9.278445 4.1594577 -12.951933 -4.0890083 -2.0584087 6.7167997 0.20548037 4.043388 4.023209 11.506207 -9.958095 4.175355 -8.230787 -4.336597 10.723015 -8.68814 -2.7060606 7.786273 10.7278595 15.510878 16.58562 5.22806 -17.333773 -2.466683 8.981251 -24.212738 15.889626 19.172821 -4.339738 9.803062 15.101367 -2.760689 -12.281221 11.735534 20.081263 -0.31728002 4.2096744 -0.934703 22.333494 4.5806594 -11.48429 1.3328075 4.2688556 9.518258 25.547771 -22.97024 -8.898717 17.973034 -16.956593 4.3803782 11.713773 -1.682822 -15.307029 6.173157 -6.742055 6.1160035 16.605478 16.03803 23.893446 -6.178966 -18.554234 1.7477504 -10.206958 -10.791522 12.716149 -0.59165204 24.365633 10.646015 -9.128558 7.757046 6.632581 14.021332 5.956628 -2.3323677 -2.4928353 -2.4905152 23.909512 11.923059 -18.569906 -17.045544 1.4857271 2.0608854 -12.754286 2.3412435 12.027588 3.8358443 -2.594315 -2.5356948 7.6964235 10.537195 10.949967 14.791712 -3.4954967 -0.994245 -1.6696032 3.739235 2.2675831 9.142657 5.689833 1.3743591 -5.9445868 -4.2236323 6.713238 9.873973 4.7314863 -7.9818325 -2.0276656 0.6219586 3.6973968 5.248813 -1.8336198 0.66578555 3.0231485 -9.019091 -0.20093492 5.6493545 -11.548856 -0.036671318 10.403541 -9.185138 -3.0466294 1.3029039 -8.480388 7.8166013 -23.44357 -1.6864976 -7.2221155 1.8222711 -5.687109 9.2554245 0.78799033 7.04757 -4.8328843 -5.2938185 0.34955922 -0.13953793 15.538101 2.7588863 -9.789227 -1.4627146 -1.282532 -6.538412 1.7832088 -2.5703309 10.516644 3.2987404 3.933948 -5.867395 -7.5742984 8.422862 9.754 4.5182767 -1.0416956 5.9460917 1.8295093 -0.6923239 8.967014 -15.994167 -9.651492 -5.1024446 -0.942749 -9.735225 -1.3872088 -2.3300562 3.5433898 -2.8826606 4.1591954 -4.083651 13.491201 -4.2529836 -3.336992 -3.30906 0.30949867 4.652918 15.337349 16.741611 -4.377541 -5.4576187 10.080411 -0.5604783 -7.290416 -4.8461823 -3.3536837 1.4157326 17.626802 -0.21061191 -0.6055322 -2.6639447 14.921945 7.2903686 12.283364 0.9557824 19.434895 -4.162149 5.7834525 -17.416832 4.4113693 -0.8318413 9.745985 10.089689	N-[6-(4-fluorophenyl)hexanoyl]-1-O-(alpha-D-galactopyranosyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-fluorophenyl)hexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
6442740	3.064394 7.5963526 0.7939758 -5.1431303 -2.0171618 -5.228981 -5.4046125 1.5957571 -9.756795 6.9955463 11.482842 -7.1970077 3.6458256 1.4051367 1.5547018 -3.2295809 4.528705 4.924577 -11.090074 2.7831306 -1.6525121 -2.21823 0.86466944 -9.120445 -5.009574 4.856724 2.4300692 10.443186 -5.126178 -6.1367607 -0.36823192 -5.418187 -3.9271984 4.8787394 11.900779 7.886155 -0.0009777285 8.813551 -0.62525916 6.1776495 1.3731762 -8.141238 -2.0047593 -1.5345868 -8.772473 2.9956794 -0.26922345 2.1015043 -2.543198 4.9723783 7.4838686 5.982383 6.808621 6.144972 2.5439897 -5.020688 -0.61766756 1.2183074 0.65222096 -4.646759 0.51465464 -10.463762 0.6151105 12.204678 2.6464915 1.0062904 2.574161 -0.95153195 4.342058 -8.703302 4.516882 -1.0680345 -4.566487 1.8287588 -1.2579815 3.4762106 -2.929155 8.314834 4.484638 2.650615 -4.2414246 0.36322665 3.2794254 10.435122 2.4572325 -1.9860033 -0.80598754 0.3412748 10.648025 -7.558583 1.9777867 2.937997 7.2419734 -2.6178207 -1.676455 0.16810003 -1.1972127 0.42548835 1.287114 3.43948 4.1571574 1.1482105 -5.998007 -2.424626 -6.8642826 5.5218973 -1.8811047 2.134576 3.7004302 7.123125 -4.77688 0.3487054 -11.078954 -5.1261625 -1.2532445 1.8278024 -7.177821 8.172122 6.1146407 8.742718 12.366383 1.1965625 2.6235366 0.6640415 7.943013 -16.174114 8.623404 13.167824 -5.9158883 9.389559 10.101031 -6.5968666 -5.0226493 2.3372457 7.9627905 -4.745148 2.5905628 0.3730466 12.19966 3.4373999 -3.4335015 -0.20860618 2.664105 5.2027073 8.791322 -14.995937 -3.6097965 8.838261 -7.2822914 -0.09888422 -1.0293052 -2.4339895 -10.769048 2.8251927 -1.8106151 1.5599631 1.0699707 8.768359 13.508962 -2.9742985 -10.768528 5.6017814 -0.90451163 -5.2956724 8.790695 0.6641418 3.5820417 8.93477 -3.4549909 5.520395 0.12658474 7.6327753 -0.2143974 3.1507304 -0.60757077 2.6060593 12.075292 3.7990248 -6.9898252 -6.213636 0.89394134 1.9965198 -5.4760427 0.6155392 7.983175 2.708545 -4.326235 -1.43776 4.7058244 7.024998 2.308365 10.715747 0.66720045 -2.0533068 2.7027674 5.7035174 6.4397955 4.1915455 5.4112444 2.1819782 -0.31117213 1.89903 2.2091289 0.23334292 3.7485511 -5.011213 0.74836504 -4.9195356 3.306522 -1.7008177 -2.6420758 3.0114284 6.749699 -8.981986 4.102164 -3.4949348 0.2570155 -7.1282873 6.393195 -4.886796 -4.0462065 9.636674 -5.5184917 4.3746004 -16.311499 4.7389383 -8.068404 -0.24701989 -4.9747634 5.4656324 5.123791 1.723685 -1.1103157 -5.8280773 3.5726104 -0.22089496 10.06071 -2.6762557 -8.29972 -6.190354 -2.3714666 -1.146149 1.8605578 -2.2572 1.4055687 3.7384195 -2.6359906 -0.002110839 -4.765739 11.09937 9.235684 2.0877912 -1.4746313 2.8257759 3.4669354 -5.5779743 10.229157 -2.5348089 -8.555836 -4.922705 4.901889 -5.079233 -3.6255832 -4.158695 2.2321618 2.775947 7.310113 -4.7028575 8.580166 -3.07577 -4.4799113 -1.8329133 -0.53400224 2.4912965 -0.49977058 12.028019 -1.392831 1.3180038 6.9785056 -4.752489 -7.6084967 6.238924 -2.6273358 2.0789378 7.67812 6.8733745 0.9406479 -4.412977 7.0895376 6.652423 5.0034776 1.1552708 6.049943 -2.2907004 3.2725735 -3.176013 2.1655817 1.281951 1.5424588 2.4110422	17-HETE is a HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 17. It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 17-HETE(1-).
65013	-0.70738065 6.5863757 -2.6264415 -3.7507114 -1.2300916 -2.6481507 -5.242611 3.3289912 -2.9206975 0.36483422 5.4123316 -7.709543 1.5540996 11.007405 0.5185007 -3.055818 1.3591809 1.2811875 -10.231028 3.9461343 -5.914497 -1.4135593 -2.3291442 -6.2709894 -2.5503836 -2.3186126 -1.0556784 7.628609 -3.211256 -5.2618914 -0.50828433 -2.421512 0.6396109 4.2142434 4.1219573 5.5509953 2.1025267 1.9796449 -2.2286868 0.20859598 -0.36410785 -0.64926046 0.5683453 -5.1895475 -5.1482034 -1.480675 5.645855 -1.267285 1.1920927 2.1601021 7.3174767 -0.3013262 1.0911399 4.633748 -2.513229 -4.3378115 0.2017695 -6.741104 -5.000961 -0.86091167 -3.5338914 -1.501262 1.098931 5.8163695 -0.85271245 3.175845 -0.6261051 1.8801279 -0.546622 2.0830638 -0.019128487 2.0772836 -3.626885 -0.6715623 -3.0310404 -1.189646 -2.7358844 7.6543193 5.4627824 6.950362 -0.5181231 -3.4175553 2.9001908 2.897628 -2.919316 -1.461097 3.9617 -0.20345902 9.379505 -4.1272044 -2.4040394 -2.9638438 1.4110843 0.19441 -0.7680088 4.605517 0.05395449 0.7604094 -2.7245872 1.9545858 -1.9239264 -2.556509 -6.024823 -2.2686906 2.1059892 0.3482262 3.2191968 -1.745288 -1.0717875 3.3960085 -2.7413392 -5.617804 -6.387816 -2.6905518 4.234287 -2.1337693 2.7951708 1.2170743 2.0415878 6.2049413 3.1055493 -0.5503057 -7.95068 -0.99361205 5.7921386 -7.401743 7.0942435 5.184875 3.0926898 2.4064906 9.169357 -1.8557967 -9.207592 4.028987 7.5688734 2.0108287 0.5666553 -1.1662525 5.0147486 6.1101384 -2.5297124 -0.425437 -1.4733987 3.7265286 9.556319 -5.7055254 -2.1347773 4.7968297 -5.720983 0.83063996 6.104978 -2.2609708 -14.065022 1.8033084 -1.1026493 -2.0802667 4.4968514 2.6942704 2.399123 -6.347378 -2.2971177 0.4883773 -7.5878043 -4.4285927 4.1175957 -4.136939 9.856163 4.2305837 -2.6742568 -1.5493284 0.23232612 0.8660802 4.6030583 -2.1342173 1.4939402 -4.437966 6.310412 1.3960952 -5.5638695 -1.4522262 5.210193 -0.47655442 -2.791129 -0.17490059 4.397549 -1.6865733 -4.377802 5.3778005 -0.50874764 -0.030345337 5.843233 2.7117825 -0.85227245 -4.0959687 -3.328565 -1.3567314 0.9005425 -0.44506398 -0.83779585 0.38713777 0.1330517 -6.6523685 1.2434428 3.5812104 1.1440849 2.4154181 2.1645112 -3.7813623 4.7854037 2.5457733 0.46651825 4.7356386 2.347966 2.9148006 3.570421 0.9601485 -1.6816427 4.1430674 -0.33289197 -1.7726178 0.03010494 -8.365187 -5.3941646 -1.4712771 -9.590786 -0.018039554 4.66812 -4.4307294 -0.63792 -3.7605627 1.4954412 6.0631337 1.0052956 -2.06645 -0.28883344 -1.4497503 0.9328606 0.52802956 2.5293016 0.06421341 0.33149704 -5.2133536 -2.3959699 -0.86628044 1.4277247 -1.8035101 4.207211 0.0914894 -3.6633754 2.6632962 4.28919 3.5843987 4.24184 -1.1821268 -3.2733593 -1.1657333 2.9571 -4.974597 -0.07345958 -3.8129904 0.5687429 -2.3970816 -6.83621 2.4126172 -3.2164457 1.1948478 -0.37490624 0.23539048 1.4378296 2.791048 2.8914952 -2.9503787 0.34648067 5.3478336 8.941062 -1.1287088 3.8132186 3.014622 1.2619995 -2.6138332 -7.1716156 -5.5029416 -6.390107 5.402831 6.2290664 -0.49778363 1.6380142 -1.0982261 4.538979 0.56069374 1.2830625 2.5283542 8.469377 -5.1917753 1.9897983 -4.761501 -0.051932737 1.1875622 -0.5679418 3.5139008	Emivirine is a pyrimidone that is uracil which is substituted at positions 1, 5 and 6 by ethoxymethyl, isopropyl, and benzyl groups, respectively. A non-nucleoside inhibitor of HIV-1 reverse transcriptase, emivirine was an unsuccessful experimental agent for the treatment of HIV. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It derives from a uracil.
687126	1.5033667 5.489563 0.026570678 -2.8803015 0.10746052 -7.3190355 -5.3631973 2.639499 -2.810833 3.0138047 8.200829 -5.2572923 2.1902502 2.1551552 2.2174742 -1.3338292 0.2695822 0.26298574 -5.410101 4.0028515 -4.0140667 -3.5120099 -0.05684057 -5.74234 -2.7294006 -0.4487835 1.3437259 5.6694984 -2.5722623 -3.7463365 -2.3205123 -1.7894093 1.4598114 1.8513459 1.9200068 4.127081 1.9508568 3.1590776 1.1657346 2.2858448 -2.0991776 0.12712917 0.28133172 -1.3982686 -0.6022812 0.8485245 4.2021117 -2.4662514 -2.381323 -0.20524403 5.4737077 -0.019016206 0.40754527 2.5172026 -0.21035187 -1.2458473 -1.265184 -0.2869281 -2.2331543 0.022732273 0.66656005 0.43818256 -0.038755275 0.70569605 -0.26252124 2.623612 1.4886042 1.5217676 1.1589288 -1.2210464 2.141907 -0.24945675 -1.5344963 0.82983 -2.4207084 -3.2737422 -4.0487947 4.3147883 5.912614 3.190357 0.23807853 -4.311961 -0.97195435 0.88051915 0.4513578 -3.0018125 -3.2828484 -0.46436763 3.4380207 0.16982597 -0.2976185 -2.6708207 0.95551115 1.616383 -0.97919166 -0.1881336 1.9263065 -2.9460008 -4.6649485 0.47796112 -0.31777444 -0.88298976 -2.5084116 -1.4997267 -1.1528116 0.62539256 -0.057812564 -3.8903377 3.06142 0.33776432 -3.1732492 -2.0511134 -3.1584284 -2.203802 2.4163828 -1.9681467 -1.7974222 2.411773 1.0068213 4.471433 3.3715138 -1.5369141 -1.838486 -4.3784914 5.392949 -3.6770437 3.7585733 4.620482 -1.8651929 0.3211019 -0.09454017 -2.7632806 -5.131822 1.2277685 1.800726 2.4955108 0.09882057 -6.1194158 3.8710315 2.9864957 1.6721117 0.8222264 -0.26481357 2.7161708 6.6802406 -5.311905 -1.6992221 4.3108773 -1.6869197 0.13053405 3.3892996 -2.9946713 -5.125282 -0.47933662 1.3469558 0.73640406 1.5434906 0.6082747 1.8713355 -2.553128 -3.1350017 0.7513169 -1.4590336 -1.0004263 3.4582608 -1.5350662 5.5135574 4.432829 -3.7997901 -3.2377207 1.2093439 2.4831343 3.3514235 -1.5557055 2.320796 -0.9136988 6.7292128 1.1631806 -3.4006188 0.6572043 3.4742172 -1.5733591 -5.922917 -1.9527576 1.1561471 1.3205447 -5.720958 1.2199869 -1.2068937 -0.57977545 5.1587377 1.7828548 0.56870574 -1.582592 -4.0542507 0.6519865 4.9486113 -0.64259803 0.109790735 -0.2897762 -1.9442143 -3.7440133 2.0328043 2.4262483 -0.041499823 -0.82793105 1.9965118 -2.8637211 4.0776906 1.9978321 -1.8300477 4.4802585 1.5481838 0.69857514 3.619655 -1.4978621 -0.9130608 -1.3624862 -0.12239299 -1.6375923 1.1992058 -1.3510474 -5.6655645 -1.0524677 -2.600507 0.94339466 4.9486685 -1.6456025 1.0242069 -2.1588674 1.0892426 6.6565332 1.4728774 -0.76823527 -0.9564007 -1.0345807 -3.015344 0.35767737 -0.7186403 -0.6877986 0.5779887 -3.0590503 -2.129004 0.5764042 0.7582675 -0.7605573 1.886472 0.5675326 -4.025954 2.3694468 1.0435083 5.0628896 2.9480147 -1.5103652 -3.8686004 -2.3645122 4.308521 -3.0978003 0.19949184 -5.392569 1.155284 -3.4232643 -2.3495321 0.8051598 -4.11079 0.016035408 1.5838146 0.8651407 1.674402 1.619377 0.8273679 -0.4308204 3.280326 5.8042016 4.8050466 -0.98315567 3.2015295 2.615842 1.2019335 -0.56760997 -6.170196 -1.4880776 -2.1260884 3.0138018 2.2998283 -1.2700688 2.5198526 -0.85919315 1.7559985 1.2559161 3.3830295 1.3316079 2.0603154 -2.2162716 3.0384595 -1.2472115 0.34660104 -0.23222867 2.5002391 3.0288818	3-nitrocinnamic acid is a C-nitro compound comprising trans-cinnamic acid having a nitro group at position 3 on the phenyl ring. It derives from a trans-cinnamic acid.
480953	1.2144252 10.567897 -4.071565 -7.062811 2.4659963 -8.306965 -17.94294 6.037383 -2.975844 1.9725049 9.660762 -11.018972 -1.6485995 11.799138 2.0610485 -0.49428117 4.905117 3.2134595 -16.518766 7.191219 -10.005747 -0.682443 -10.343362 -10.863722 -3.7134624 0.08096254 -4.023654 15.619459 -3.5491812 -7.9688187 3.4205332 -2.9575634 5.1020184 8.072584 3.967579 3.1408253 6.094329 4.0405974 -1.0984215 -6.0816307 -9.041947 0.5255842 5.991263 -5.098709 -4.741589 -4.939701 10.208912 -8.8552885 -1.1928778 2.4159157 8.739894 -0.8225024 8.65726 1.7398112 -2.5835223 3.1114943 -5.836135 -3.0742788 -8.65322 -2.6501703 3.270334 -4.612281 -0.71908545 11.754377 -1.8897283 0.18411739 1.0894347 0.47201008 0.100662105 4.173896 -2.4639401 2.5757234 -2.0431104 -0.2621395 -1.2288117 0.7346781 -1.4789822 12.820951 11.522179 11.881513 1.2315223 -4.151655 3.9438393 4.039198 -1.3024563 -6.715132 5.6099143 0.40203032 17.78628 -7.542282 -3.7677217 -10.161518 -1.4848132 -0.92443997 -3.3682961 7.5424066 -5.7022734 1.489053 -9.463523 1.8549123 -0.7713542 -5.494698 -9.708087 -2.3989727 5.4397182 3.934009 0.97038734 -4.854814 -2.1788502 9.259143 -2.0757523 -7.1792507 -4.072724 -4.7877903 14.988681 -6.2049475 1.3588799 4.404194 5.652041 8.31001 3.0220544 -4.6451054 -10.373752 2.6211262 10.64354 -11.825844 13.402574 11.485069 2.8847027 4.7723866 4.4797287 -0.8618802 -16.851341 10.4478855 14.548369 5.88239 0.33404285 -1.896666 6.4158797 5.686135 1.0352151 -0.32106164 4.8191643 3.417881 9.521215 -12.280975 -7.051584 11.2546215 -11.411041 1.0320512 9.539801 -4.5192056 -11.6730175 0.9694395 -0.68847656 -0.5135667 7.021488 3.815405 4.7735224 -7.3930798 -1.9592474 -4.5122404 -13.9175005 -6.4320326 1.1671408 -9.495453 23.601168 7.163703 -6.2979527 -4.359012 -2.1945448 -2.7899668 11.590913 -5.9536533 3.7619822 -5.599479 2.0865562 -2.5413322 -8.559749 1.8239399 6.044646 1.4121597 -7.0606985 -2.0697515 11.261239 1.7996088 -5.9149723 5.2806106 -3.9013371 1.1345251 17.451708 -3.0832567 -0.80220366 -3.022703 -4.2567306 -3.6184237 0.285935 -5.1532917 0.8276045 -0.41080385 8.359407 -8.497982 2.6167307 4.5019045 2.9203415 5.332885 2.63657 -5.583235 7.148669 4.692972 -0.03306155 5.0020432 3.8297815 4.124341 6.24698 3.6985505 0.92090726 0.5308164 -4.727033 -0.23397206 10.737939 -20.227379 -11.500526 -7.196761 -9.717759 -1.9286399 3.3387158 -8.853758 3.5555756 -2.3504825 1.0071554 8.851449 5.5984354 -1.1240838 0.1329099 2.1683614 1.2805239 4.25639 -2.39514 -1.0109249 0.24645028 -10.331851 -8.510943 2.944925 -2.933188 -2.9039521 6.408312 1.4115212 -10.134777 -0.74876994 8.949156 8.65164 11.328975 -1.6539102 -8.71349 1.9620311 4.545199 -7.5620646 -2.4012997 -9.737323 -4.311674 0.4465555 -6.1301603 8.097131 -8.345892 -4.8403244 -5.6984344 -0.36494467 3.1351228 6.774001 3.096573 -4.3272 -0.4174565 8.386635 22.359692 -8.954381 1.7981744 5.017897 -8.800245 0.543079 -11.3931265 -9.754206 -7.61768 10.0453825 4.1244 -4.07671 -0.60822254 -5.2597666 4.6752744 -2.6660821 4.323322 1.3349614 14.276489 -9.207964 4.4738984 -9.425397 0.5829905 2.0239806 -0.32125157 4.7100253	(2S,4R)-terconazole is a 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have S and R configuration, respectively. It is an enantiomer of a (2R,4S)-terconazole.
5362420	0.3186516 12.193164 -6.875354 -8.149058 -7.964382 -9.390446 -12.416332 2.9272897 1.3947873 3.8122988 7.182319 -16.416008 7.938056 30.178719 6.9639287 -8.641367 17.005297 -0.47985047 -20.091774 11.114882 -5.5290422 -9.796936 0.2951067 -15.329289 -9.313297 -3.0126178 -0.42182857 19.596027 -9.007073 -8.666988 -4.683706 0.6776528 5.789093 15.269206 6.8441653 12.484213 -1.7513136 13.28399 0.6698123 4.0285063 1.6890659 3.0498192 1.7751136 -15.249587 -1.9403456 -7.7149434 9.255744 -6.9009933 3.7095206 10.242742 13.073529 -5.0056043 8.333165 15.156191 3.9528878 3.0450394 -2.336129 -10.457822 -6.565075 -0.3141265 -2.0382323 -7.2085414 -8.010475 13.275601 -5.297052 -2.4913476 -1.1054837 11.943602 3.3905845 1.1431451 6.576589 7.346667 -14.393595 -4.643271 -4.8413563 -5.774127 -16.166115 17.71577 16.717281 21.69636 0.09443219 -11.295076 3.3190515 8.536119 1.1327193 -2.0189729 -3.6547475 -0.9138936 13.239084 -9.951848 -10.746452 0.8269921 5.164751 3.0210063 0.7399754 5.747313 3.4298398 1.3006136 -6.152627 0.69054353 -0.20614144 -19.960928 -17.441408 -8.882097 4.2089195 3.1734016 4.0967717 -14.988463 0.8907073 6.436678 -5.6120872 -3.6992402 -15.725305 -4.7874584 10.125303 -7.097254 8.418974 -2.7168577 5.6176653 14.465147 14.276162 -3.2296188 -12.321648 -7.5590935 15.470724 -20.497461 19.808031 2.337495 -2.5479913 9.382877 14.467081 -6.00845 -19.69015 2.664428 22.176054 8.209367 -2.065612 0.24006273 19.747812 20.702814 -14.672974 -5.7498045 -10.479515 8.567053 16.547098 -17.547913 -7.3133383 4.7832136 -15.831592 7.5818467 8.308694 -2.4639628 -35.653736 5.3668747 -2.174079 -0.8808119 11.178099 10.8424 10.6429205 -17.794424 -10.650282 5.830714 -4.936385 -11.063721 8.599199 -7.377706 15.2433815 12.507921 -5.6201353 0.81057924 -1.5384899 2.7616436 8.679453 -0.28446636 3.7778163 -6.153402 11.612623 7.668988 -0.3134246 1.6150398 13.181913 -3.978103 -8.491272 -6.3232465 12.983303 -9.694784 -24.156223 12.6570215 5.740804 3.9967532 19.364296 6.5491114 -0.027022138 -6.7052436 -6.57671 -1.8889062 10.245087 -6.7151537 3.0099754 -3.3279147 -4.1450424 -10.594322 6.764016 9.949111 -6.385794 3.413072 2.4927547 -2.144898 15.510947 7.984441 -2.6606817 17.725605 4.766686 -2.9933403 12.983003 0.6578421 -3.4138496 4.933923 3.8271842 -2.0477633 2.2343698 -13.252534 -12.980287 3.113921 -21.153471 -1.666546 12.794356 -7.4861703 4.1839194 -9.838649 5.903728 14.776401 3.6649349 -18.14332 1.842064 3.9067872 9.112705 -1.3103416 3.844873 -0.9873341 5.041365 -6.4721165 -7.5813346 -2.2219126 -4.014489 -9.524141 8.082743 4.46973 -4.0988383 0.08537932 7.9755836 5.315128 1.087055 -2.2425172 -2.9228013 3.2296302 12.374237 -9.980423 3.2728515 -14.139544 0.5366136 -11.310311 -14.633805 5.9015317 -14.694049 6.770993 0.48922038 -0.90337217 0.42128924 1.6662557 -1.3864259 0.8598898 10.411998 19.817755 11.925994 -8.17637 7.872753 8.907898 0.92444986 -8.339015 -21.757637 -8.817291 -10.289733 8.53926 8.118827 -7.1650844 3.77786 -2.013724 13.579363 -8.074806 5.973494 3.8436108 19.513756 -6.818199 1.8429445 -10.745561 4.726513 1.8540682 2.106943 12.489466	(2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid is the 2(1),2(2),17-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid.
10325700	-7.1930456 3.3809047 -4.4229994 -2.383064 -2.6755226 -11.071571 -12.423095 1.629514 3.1880014 0.4618218 16.074768 -17.833878 -0.44565618 30.107658 14.236063 -2.7545383 13.296517 -0.92456496 -26.872238 11.766786 -4.9858437 -9.158017 3.8484693 -8.165954 1.0981966 -1.4537973 -3.8835845 18.367828 -5.497382 -5.216487 1.9562134 -2.4773011 10.000523 10.000731 2.5983655 8.916827 -0.1889967 4.358952 4.4194407 -4.871203 1.0327698 4.454848 -6.293422 -16.588602 8.615657 -7.5557303 16.324688 -11.72014 7.6031814 12.28188 11.68109 -5.4844046 6.690701 10.446478 -0.36021113 4.2603683 -10.915114 -9.534627 -9.0171995 -5.107402 -5.4016194 -4.8229327 -6.497857 5.3157983 -1.4014914 -5.7839303 3.1533327 7.303999 0.4544224 8.026632 6.615927 -4.7930837 -2.5286658 0.5956174 -5.9401617 -6.284125 -14.547539 22.599722 17.277205 18.202448 -1.5487775 -9.526688 0.4071927 0.91389626 2.6610713 -1.0404558 -5.1632676 -7.4279466 19.36062 -7.681526 -6.0006227 -8.640751 1.2919312 -1.2880228 6.3377385 4.6404977 5.206031 3.148343 -3.7965937 0.16441825 -2.5446029 -16.894619 -13.263616 -2.9532042 7.324807 4.4340115 2.5258088 -12.916884 5.7297926 -1.6957039 -8.949706 -1.2595469 -7.3626995 -1.0117126 14.978242 -5.918437 0.96421635 -3.7136772 6.922009 11.447941 11.125096 0.85121304 -7.6749516 -5.043452 14.515042 -15.143068 12.331486 7.998974 -12.01208 5.5224805 5.832147 3.8922353 -16.435085 3.3524182 20.924053 10.747202 -2.727467 -4.6225924 6.4318 20.156063 -9.236368 -7.4973736 -8.422598 8.921425 18.402601 -10.86963 -2.1718714 0.5004209 -11.023994 0.20700774 13.835807 -4.3838167 -29.571562 5.9421124 -6.6872506 6.23452 11.904857 2.1308317 0.29958975 -15.107521 -8.853102 2.6255186 -4.212952 -6.3719826 20.802486 -8.991317 17.02851 12.329783 -6.4550138 -7.4413733 2.1434846 5.837488 10.006666 -4.5078387 3.6637385 -2.3235736 7.9824367 4.823612 -5.7682233 4.8353066 8.477319 -1.8680671 -12.960525 -7.0585823 6.0168 -6.892906 -13.307554 10.03406 2.5401814 4.1312027 4.991697 -3.2911482 1.4706371 0.97250044 -10.643421 -2.8299587 3.0763223 -8.172892 -2.688819 -3.6511736 4.185044 -11.595976 3.0213537 5.6314526 -3.0650136 1.5542462 -3.039143 -4.091461 8.356718 4.4548616 -6.208797 11.72035 -0.8667053 0.018756941 6.4416995 2.6791294 -0.12526126 13.520927 -3.287107 -4.3107605 4.189101 -16.810165 -9.444552 -3.1878655 -9.858247 -5.702573 16.583149 -7.4262047 5.181055 -11.660742 9.303679 19.615366 3.992566 -6.133342 -5.642413 -0.46552935 -3.1201503 1.3721333 0.68032086 -4.693326 1.2822534 -11.566836 -9.351386 -1.7090179 3.5612469 -2.0817885 9.605837 0.5113641 -5.1313753 0.81415987 0.045553274 9.264517 12.412953 -1.2317264 -8.091286 -2.4811883 4.003605 -10.56287 5.1536503 -13.292294 -0.14216307 -10.369384 -9.662825 10.7528 -13.159287 2.6901126 -4.652657 0.65692717 0.20998809 10.674935 9.282856 -9.306994 0.7651244 19.748945 18.645512 -5.0649576 10.842362 10.252196 7.375557 -4.0485654 -20.692999 -12.719102 -14.722214 14.10268 13.222481 -10.286869 7.3950243 0.75192344 14.202076 1.4377261 0.29568183 1.7479553 16.558502 -6.888834 4.7930036 -6.748446 0.60133004 -2.263952 3.6282518 10.349813	Fonsecinone A is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.
6441636	1.4331515 7.630125 -0.4492504 -4.748046 -0.16392557 -8.515762 -5.539856 4.164386 -3.7779663 6.161643 3.502729 -6.79022 -2.1080985 4.8888173 2.0100594 -0.80577093 3.9472783 1.6838216 -11.61982 4.6162863 -5.51032 -6.8374047 -3.3092036 -9.567705 -3.8358414 5.878937 2.7250986 11.165317 -2.0909839 -5.702757 -1.4542804 -3.931035 0.24874555 5.522359 8.601788 5.1062803 -0.44096878 7.817895 -3.450158 2.7707129 -5.289344 -2.1759257 3.4838412 -1.3513889 -8.4404335 -0.44362244 2.0935996 1.7185832 -1.9851773 7.602685 6.3907003 0.76804554 6.336953 2.8564444 2.7922142 -3.073078 -0.6036189 0.56825376 -2.3130205 -2.1600626 2.1956964 -7.2041035 1.5194112 9.513372 0.34471723 -1.1648808 0.31679338 0.7992124 1.9801818 -5.3939805 0.7190763 4.7142935 -6.1577187 2.8827553 0.25628734 -1.0907024 -5.2390447 9.124802 3.6094983 4.4359126 -3.4989042 -4.3249497 2.7759418 4.488607 0.8941762 -3.3872955 4.1120257 -0.4608501 9.679607 -4.975406 1.2157003 0.004560422 4.6119785 -1.4545801 -0.96856666 0.5389404 -1.018197 -0.34603363 -3.0744052 -1.3699908 2.1810753 0.050772876 -7.9112163 -4.6345367 2.1743968 4.2454777 -2.7778866 -1.4092956 2.4616425 6.437866 -4.800275 -2.3229918 -6.467578 -2.8399696 5.2062864 -4.903205 0.4081251 5.924521 4.830291 7.8043056 7.0119963 1.6848794 -5.3610525 -1.0478016 7.040352 -14.127292 7.637116 10.443996 -5.995125 5.1593947 8.640952 -1.2469327 -8.56601 3.7963362 10.678113 -0.108416006 1.5016426 -0.66150486 10.578741 5.4520793 -4.833181 0.04213828 1.3551466 6.314421 11.904025 -11.255462 -4.1594453 7.685409 -9.235465 3.5670006 6.476641 -2.4808588 -13.093729 1.210101 -2.39505 2.417148 8.42387 7.0885444 11.910739 -6.7164574 -12.857127 1.4997932 -4.164372 -5.382147 4.067093 -1.6654059 11.968306 6.9737215 -6.4316826 1.8769659 1.3492237 4.959596 3.8561213 0.91504455 0.29965055 -1.6185249 10.984991 6.0572343 -8.436891 -4.6431885 4.680119 0.63981754 -9.047303 0.63223255 7.151482 2.341521 -3.5240536 -1.4326409 2.172734 4.9622126 6.746265 7.7299366 -0.6067225 -2.9382904 -2.1792958 4.911012 4.752057 5.2982407 3.418465 1.9361527 -1.0998459 -3.630239 3.9219255 4.8535857 3.8389125 -3.0507092 1.0605117 -3.2689145 3.725621 2.6573324 1.2122968 4.680491 1.18925 -6.285648 2.80977 -0.04089901 -3.9587739 -3.3160586 3.9962385 -6.670127 0.078607425 -0.4410486 -5.4204826 4.1588583 -13.301434 -0.7673139 -3.6814759 1.8984389 -2.6313214 1.4561764 4.5356545 3.304666 -0.3621948 -2.8714006 -0.3688868 -0.22981915 8.288136 -0.52179176 -4.3606396 -4.587274 -2.2949429 -3.5164807 -2.517018 0.14616385 3.6412847 -0.32329148 -0.7542325 -0.5672464 -4.7188215 3.5558681 7.7744565 4.3838916 -2.1923616 2.943796 1.2982298 -0.6184416 9.26083 -7.463139 -6.2710824 -3.799794 -0.77413154 -5.9690285 -3.431611 0.5028962 -0.9135636 0.17180154 3.2696886 -3.7773592 6.3845277 -0.73193896 -3.2452693 -0.0061411634 1.0366818 3.0067465 8.454219 6.6055117 -0.6419943 -1.7774782 1.7531908 -3.0508318 -6.019414 -2.4213808 -1.5844407 1.139156 6.859881 -2.820803 -0.12346001 -2.8944795 8.818139 2.4725504 3.2525196 -1.4848596 11.103127 -2.304813 1.4402267 -9.756274 3.7699118 -0.9417595 4.1121655 6.844918	Latanoprost free acid is a prostaglandin Falpha that is an analogue of prostaglandin F2alpha in which the pentyl group has been replaced by 2-phenylethyl and where the the 13,14-double bond has undergone formal hydrogenation. Its isopropyl ester prodrug, latanoprost, is used in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an antiglaucoma drug, an antihypertensive agent and an EC 4.2.1.1 (carbonic anhydrase) inhibitor. It is a prostaglandins Falpha and a hydroxy monocarboxylic acid.
138911099	-0.97497916 9.429363 -3.5642726 -5.4685383 3.5042398 -4.7839823 -11.6627035 4.8403306 -4.8576508 3.860842 8.370438 -6.880367 2.3297544 9.297958 5.127226 -4.322683 1.47285 2.4349096 -11.048355 4.6167955 -6.85511 0.8332053 -1.1553845 -6.757652 -3.5331504 -0.99860597 -1.9328914 7.746483 -2.8653054 -6.347042 -0.07142785 1.4291391 2.926702 4.6323366 0.42525175 4.5745277 5.5715094 2.6758416 2.0202436 -2.5136828 -3.1589866 3.6230583 0.9038936 -3.8848586 -4.1034493 -4.483219 10.206735 -6.235054 -0.92607 2.6664076 8.205293 0.8132107 5.270511 4.1928396 -1.0577395 -1.4085207 -2.8670578 -5.4297695 -7.5741534 -0.50540435 1.0233897 -1.3482723 -0.12797143 3.6606228 -1.9669521 0.83566713 -1.7163295 -1.3425504 -1.4897184 4.78168 -1.1240398 1.6943625 -4.548854 0.6972538 -3.4457784 3.512023 -5.294827 6.5150175 6.9883156 8.553106 2.954391 -2.639675 4.0062156 1.6912925 -4.8976274 -0.12758502 2.3411036 -2.370339 9.573114 -4.155957 -4.893823 -8.87506 -0.1908837 0.21346268 2.2722948 2.1004677 -0.005288109 0.048214868 -5.1999693 1.9759529 -4.3081865 -3.6457558 -5.3868694 -2.8680396 2.759711 1.0139542 1.9872198 -4.47775 -0.26528528 5.3964415 -3.8812425 -4.680763 -6.563207 -4.4890027 7.2093577 -4.625126 4.3407907 4.1570077 2.9340913 6.7832513 4.337903 -4.0981307 -8.067206 -1.0069436 11.821265 -6.9229326 10.479438 6.4869556 1.697038 2.6912444 7.2063684 -0.27174652 -9.6743555 3.693219 8.881461 4.1268034 -3.2203314 -7.4563556 2.554737 6.699733 -2.1583962 -0.9570756 -0.29109755 5.239308 9.747023 -9.352927 -3.779135 3.3702898 -10.102871 2.4274187 12.086959 -4.8200426 -13.746856 2.6883144 -2.1562102 -2.323672 2.7003732 1.7670305 2.817911 -9.713629 -0.27094007 -1.9019265 -9.218908 -1.7072341 5.912194 -5.933692 12.475517 4.1270423 -2.509212 -2.6346905 -0.109704934 -5.7734814 9.023432 -1.7345111 5.4953423 -5.2045317 3.6188467 -1.7687104 -4.5005627 0.66163146 8.63371 -0.5311093 -2.2439077 -1.8323902 7.100101 0.76256955 -7.5587783 5.202936 -3.295539 -0.3982604 11.640465 -3.3730907 -2.8862605 -4.2848344 -3.9710042 -4.0963545 -0.93200624 -3.154008 0.8467024 -1.1830343 4.8859224 -10.797002 1.736489 3.7432218 -0.50308216 4.9574094 -1.0820713 -2.4966407 10.173186 3.8890297 -1.896635 10.1327915 6.073821 7.1909995 6.2340484 5.4483933 -1.899004 5.4663134 -2.2645712 -1.6349528 4.682188 -15.805127 -9.37587 -4.456054 -9.901224 1.9552768 9.104072 -7.123169 4.2116313 -3.869963 -1.413512 10.388628 3.5359638 -5.7689066 -1.579984 2.9458318 -0.55149955 1.6790948 4.2682214 0.27235135 1.7305347 -8.445901 -4.952409 -0.8146043 -0.17904814 -1.6652918 7.0106363 0.48250586 -5.0774136 2.6729698 2.6152182 6.22267 9.917365 -2.7697074 -6.691047 1.1438417 4.021698 -5.419653 -0.14792785 -8.3624735 -1.3770065 -1.2694677 -8.465109 5.490408 -6.7207327 -0.90092 -5.0501614 1.8204693 1.2622714 5.640765 2.5495763 -1.1839834 4.27622 8.484715 14.387701 -7.699474 4.654491 3.8895984 0.7238785 -0.08183506 -5.982294 -8.860605 -4.5191445 9.026872 5.5922065 -1.8437003 5.208551 -3.9528563 3.0556364 -3.8545182 2.7666655 2.4128757 6.862226 -5.1059837 3.5221484 -4.352209 0.87181354 4.7750206 -1.0141683 2.917382	4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-phenylpyrimidin-2-amine is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-anilinopyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a pyrazolopyridazine, an aromatic ether, an aminopyrimidine and a substituted aniline.
70698032	-1.0275594 9.997461 -0.9560678 -2.20334 0.9651599 -15.6078005 -5.1475997 2.0120897 3.4927583 3.1014698 4.3057203 -7.2174816 -3.6893482 11.97956 5.3640976 -1.7166028 6.282709 -2.0397136 -18.478249 8.788584 -5.551964 -9.158166 -6.166786 -7.3958554 -3.6085598 0.9715023 0.5993307 9.99659 -0.46730608 -3.9021053 1.3307055 -1.48425 5.169029 6.5735717 7.8766093 2.524844 0.57505286 5.280054 0.0001404956 -2.3125286 -6.9824476 4.022132 1.6579189 -3.9207172 -0.9485741 -4.5101476 6.2092237 -1.1029992 -0.4079111 11.609122 8.150058 -0.44286567 7.00862 2.0129857 4.1977305 1.2086177 -5.7427588 -0.5436558 -4.1998925 -0.8502236 0.37037453 -3.0071104 -3.1553614 3.2650836 -2.6992638 0.18019767 1.5422449 3.619829 -2.1796644 -0.7027558 1.2404021 3.3396637 -2.7698948 2.870541 0.73136663 -5.527344 -11.966708 12.326742 5.622827 6.7777147 -1.0536771 -6.612054 -0.43738788 0.43066826 0.79094523 -3.0473855 4.0988703 -2.787717 10.169076 -5.260238 -0.8646688 -6.390138 -1.8245621 1.5170207 0.10566787 -0.8351686 3.8309417 2.2432823 -5.004249 -1.9957701 2.1365485 -6.214154 -11.850369 -1.7652 9.536526 4.260303 -1.2160257 -2.9996095 2.3518996 1.1750128 -5.518861 -1.0611686 0.3515437 -3.2923796 13.299349 -8.076851 0.29560328 1.1907614 6.199071 8.09417 6.342334 1.4543632 -9.785112 -3.3146813 9.950741 -14.294197 10.554122 7.3439536 -7.311271 5.5787816 2.6581218 3.2468796 -10.677442 6.3331203 16.971458 6.5356574 1.5057892 -4.2616677 6.4002414 11.19481 -5.337836 -0.73054165 1.9824586 5.808363 16.617374 -6.990055 -5.1984935 7.314719 -10.993763 2.9975295 12.34113 -3.1878731 -15.291358 3.4294786 -2.4929223 2.5233815 11.837847 3.4096813 6.5983357 -9.142948 -8.705223 1.1050531 -5.5961046 -3.7121408 6.743243 -2.799843 21.489887 6.534554 -6.7829103 -4.9416986 1.3263879 4.1905236 9.105356 -3.105416 -0.079567 -1.5068477 6.9754124 4.5746903 -4.60977 3.4856868 -0.0719949 0.219439 -11.588894 -2.845352 3.0143464 -2.4659429 -2.6611829 -2.339506 0.31020933 -0.62871724 6.865921 0.41526085 1.3462765 2.366228 -5.9529853 1.8152359 4.838463 -0.5412357 -0.037811175 0.69138783 2.5925074 -9.640535 4.0207095 8.730888 4.4248915 1.1277778 -2.9269414 -2.0788078 5.4616494 5.1039286 0.10515102 4.2919507 -2.5134215 -2.6813426 0.60257363 5.237322 -1.5254121 2.2801366 1.4658515 -6.3967104 2.452557 -10.005804 -5.0811357 2.3562744 -6.40526 -6.0329294 1.2045126 -1.2925386 3.8916862 -1.2819763 4.0384994 7.937536 5.3910117 -0.2568215 -4.7214017 -0.6194122 2.4415498 0.54383564 -5.4035363 -5.0048985 -2.696701 -8.023481 -6.047636 -0.51777697 3.715441 -1.3446003 2.9677722 -2.8296728 -3.508374 -0.40630713 3.385461 8.614972 -0.36920372 2.3675516 0.10738617 3.8137238 3.9999278 -11.127972 -3.1545713 -2.7695582 -5.360676 -5.5168114 -2.5841806 2.5476725 -6.78786 -2.897826 2.2990055 1.8990977 4.3654714 3.7732542 3.0056856 -1.3794525 0.46594167 8.261693 14.995012 3.6215155 3.4644728 1.1079824 3.0591655 1.8575125 -8.9801445 -8.902365 -4.4094386 6.758436 8.054405 -8.276744 -1.0920995 -3.3520775 12.383741 2.4001708 1.038998 -1.2971362 15.053068 -1.7477578 3.676101 -10.877984 2.8753145 -3.8824093 4.1863413 7.0774755	Hydrangenol 4'-O-beta-D-glucopyranoside is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a member of dihydroisocoumarins, a monosaccharide derivative and a member of phenols. It derives from a hydrangenol.
44607530	-1.2043375 10.512587 -4.127647 -9.049588 2.484817 -6.957869 -14.927563 5.1310816 -5.8096957 2.1592877 12.003647 -9.517041 1.1206656 14.542405 4.83488 -2.3819003 7.537106 0.66328955 -13.623299 9.436872 -9.116165 0.2937656 -4.962323 -11.388217 -3.2312238 -3.0221546 0.567924 14.241345 -4.938201 -5.1150813 1.6505336 -0.61192685 4.304065 8.903685 1.7654176 6.1836495 5.594204 5.4408827 1.0926791 -3.8120816 -5.3267846 1.0558579 1.3968345 -5.524594 -1.5946711 -6.418785 10.828605 -10.508767 0.04037863 4.994911 10.288319 0.06761509 6.878557 3.346401 -1.7405645 1.5572356 -4.601327 -1.250986 -9.579413 -2.9585965 2.7180438 0.2910756 -2.8522675 6.9121532 -1.4747024 2.1655827 -0.15719151 0.12926781 0.8531976 4.313179 1.9649959 2.5323992 -5.220711 0.7775178 -5.1890764 1.290901 -6.4190683 12.508613 12.494968 13.018992 -2.1785865 -7.141538 0.7314813 4.6827593 1.1630988 -4.8656497 -1.6232255 -2.800224 16.195162 -6.124505 -6.3768167 -8.207177 -1.2415531 3.6223423 -0.4857502 4.889517 -1.7742577 -0.992438 -8.4571085 4.248686 0.42364252 -7.85205 -10.280858 -3.3872511 2.0475636 2.788464 0.21512228 -8.79604 -0.35661024 7.36452 -5.8162575 -6.043417 -7.122291 -3.4560275 10.252087 -7.333445 1.5509264 4.586065 3.8616173 8.511181 4.5102973 -5.8334208 -6.833557 -0.06889686 13.577187 -10.744552 13.820181 7.618913 -1.6311009 3.6790354 5.7121572 -2.3768234 -16.781858 9.246792 12.000807 4.5723386 -2.4464195 -6.275471 5.9745674 8.780184 -2.754791 -3.2200403 1.4421784 5.6954813 11.35591 -10.680029 -7.125753 7.827329 -11.786561 2.169426 10.653506 -5.0326757 -13.49172 3.0565767 -1.5323596 -1.971372 4.3790655 2.4392035 4.439457 -9.87998 -3.4985983 -2.1929705 -13.051293 -4.1421633 5.7500815 -9.275345 15.673598 8.167272 -5.1006103 -6.092584 -2.8666167 -3.7676415 10.52721 -5.1776314 6.442804 -5.2511306 3.7520568 0.012887448 -7.8659363 2.2186594 9.841896 0.73451304 -3.5803554 -0.8291385 9.602471 -1.2064372 -9.617127 5.992983 -3.0104654 2.4013498 14.778782 -4.789733 1.3196127 -3.932483 -6.9837875 -2.6130834 1.6433092 -4.549218 2.3276708 -0.57121015 6.902663 -10.711907 4.103666 3.0901136 -0.7573594 5.024786 0.45181537 -3.1335142 8.275751 6.1229258 -2.824848 9.616877 4.1322412 5.815945 9.092309 2.7192688 -0.8453947 0.8648683 -5.033908 0.7517637 9.652434 -14.296087 -12.365559 -5.790246 -10.436471 0.2664757 9.068251 -8.953369 1.8120446 -3.2564926 -2.5909648 10.165799 4.0454125 -7.4093223 -0.23792748 3.7522793 -1.0618198 0.9397357 1.5195498 0.32871965 1.983446 -9.2258215 -5.48752 -2.463774 -3.52845 -1.2686944 6.041238 0.9079819 -7.8288436 2.919199 5.1618943 9.721218 13.006235 -2.4660833 -10.398463 0.76458275 7.341237 -6.9891076 2.3690302 -10.772063 -3.3413339 -3.2748396 -8.713024 5.7018423 -10.917236 -0.75522065 -5.0715966 3.3966699 2.9475627 7.167017 1.8505725 -4.040981 2.713831 11.565091 16.865765 -12.059015 2.7007718 6.7300034 -1.5502992 -1.1834775 -16.24117 -8.225586 -9.328011 10.31012 6.4740105 -3.472659 4.7520037 -3.6496656 4.602823 -5.6331997 2.9355717 -0.32712632 12.1223755 -6.0412154 3.3671572 -7.1809616 1.014491 3.470811 -2.5921574 5.6021566	WZ4002 is a pyrimidine compound having a 2-methoxy-4-(4-methylpiperazin-1-yl)anilino group at the 2-position, a 3-(acryloylamino)phenoxy group at the 4-position, and a chloro substituent at the 5-position. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of pyrimidines, a member of piperazines and an organochlorine compound.
11438306	-4.921399 4.782738 -4.442734 0.45537236 1.910269 -6.2040124 -4.6839943 1.9286338 -4.6396956 2.7097461 1.3620796 -7.619124 1.3485433 5.616076 1.6661016 -0.8727918 0.77436596 3.642639 -7.5372005 1.4867202 -5.2237186 -2.8463771 -1.0993443 -8.040681 -0.054281794 2.058496 -0.7803922 6.367041 -3.9761937 -3.6038098 -2.626798 -3.2843387 3.496204 1.7261922 -0.18160515 3.3880475 0.43889755 -1.4651817 -1.8537439 0.7151527 -0.4348789 1.4317518 0.60821724 -3.5246196 -4.948669 -5.275938 5.813492 1.3246807 0.99790376 4.3202424 4.008394 -0.2765755 2.0571823 3.8635898 -3.0968418 -1.8854752 -2.650742 -4.08509 -3.0585554 0.5735574 -3.4009495 2.2494717 -0.75627047 2.8128977 -0.6674365 0.11775814 1.2716984 2.4509842 -0.13215692 0.9923331 -0.6274934 4.212336 -2.7095785 -0.9842126 0.62917596 -3.4938896 -5.2845464 8.247313 5.6374044 6.2135534 4.4144945 -5.31488 3.2332852 2.708579 -2.4404645 0.48603886 4.4199347 -2.6145184 8.079981 -3.877541 0.35022682 -7.0504575 0.3718233 0.63978046 -1.3459706 2.7601573 -0.10292086 0.47447598 -6.928593 -1.5108608 -3.7000203 -3.228436 -7.93052 -3.105399 9.667383 1.5338777 2.4054506 -4.923645 1.6281838 6.230856 -3.787841 -6.621598 -7.4570293 -2.6867256 7.769917 -3.9827523 5.9853725 -0.20920172 2.299065 6.4638567 1.4030964 -0.960964 -8.9015665 -3.4367893 10.635676 -8.770255 7.2586226 5.6218424 2.0052283 4.4576607 7.429026 -3.5337272 -6.091104 3.0531366 8.481564 3.9974031 0.00575161 -4.616594 2.9095814 5.2023215 -2.1704104 -1.6020057 0.73899466 6.9588695 11.663426 -4.069696 -0.64418495 2.1764395 -7.1649942 1.061968 8.497674 -4.4295835 -15.073419 0.65261513 -1.7559011 -0.81734395 7.7719536 0.1853644 2.6898644 -8.96665 -2.099213 1.3238469 -8.047046 -2.770948 5.5589314 -2.8076096 11.20545 4.714173 -3.4224908 -6.6820607 -1.7990457 1.7118621 7.6588025 -2.891703 2.5145717 -6.3314333 4.010749 3.2261226 -7.4104247 1.7393091 5.8835382 -1.0733845 -5.8516293 -4.4645147 6.4297414 -3.08471 -4.1609893 4.9259963 1.4164307 -1.1645541 8.328257 -0.21117269 1.10197 -2.743515 -5.8587947 1.4428736 2.7916298 2.057347 -0.69262457 -1.1152344 -0.56732005 -11.1533985 3.5741932 4.6812415 1.1007003 0.7601555 0.9770721 -4.1543975 3.186141 2.3363268 1.7697566 6.509908 4.1394405 -0.4571753 6.6150217 2.4522774 -2.4246812 1.8502765 -2.332593 -3.809161 4.9125924 -12.293925 -6.5154448 -2.7270598 -10.0012865 -1.5683417 6.4399376 -3.4531207 -1.4953858 -4.4236293 0.9575832 7.9639707 2.6947718 -1.2780461 -2.791798 -1.0571424 0.20293732 0.42948118 2.5724375 -0.22205319 1.663009 -5.557547 -3.5077033 1.405761 -0.5379081 -5.4047933 2.349736 -1.0473013 -2.3808727 3.4902139 6.1982794 6.700976 -0.5746777 0.36676902 -5.9901853 2.175353 5.547325 -6.6514034 -0.92036605 -5.9155483 -2.262633 -5.3600636 -9.30258 2.3261392 -8.390977 -1.2788398 -1.3282149 1.7986406 2.1747906 4.821932 1.4694042 -3.3548534 -1.5281109 8.989647 9.125357 -5.7791758 3.768244 5.595407 -1.1667106 -3.6656651 -10.750423 -8.394655 -7.1681046 6.4165473 6.9065413 -4.668682 2.6785626 0.5517668 9.02831 -0.26140517 0.17324702 -2.1967492 8.754817 -0.86810046 1.6728363 -3.5912137 5.269534 -1.7952967 -0.46001786 3.8075309	Cyclo(L-tyrosyl-L-phenylalanyl) is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and 4-hydroxybenzyl groups (the 3S,6S-diastereomer).
70698324	-8.422816 18.889767 9.05878 -4.533984 -3.1174803 -49.759743 5.261507 -1.9337354 27.11123 11.753048 2.1590903 -12.118252 -23.003668 13.191379 11.367196 -4.334349 14.721787 -21.64708 -58.51824 29.35219 -15.854622 -41.97538 -29.09272 -13.536439 -19.825237 6.4277635 9.509274 17.665058 3.4109771 -17.782257 7.9070334 -9.325855 5.060066 23.804367 40.755417 3.0601175 -13.846777 26.753923 3.5218446 1.3984207 -27.011578 12.768159 -1.4402425 0.70975614 -9.21055 -0.9207305 -2.9629862 19.18985 -6.388629 51.490814 20.772478 -7.6427283 25.532413 6.7257123 36.54958 2.4301903 -7.5683656 29.097599 -9.227071 -6.7528787 14.247022 -19.508505 5.350439 18.823874 -17.801462 -0.45760417 15.717586 9.577417 -0.6621388 -17.270987 1.6890515 11.883944 -30.413364 8.766307 -1.098187 -15.502733 -42.213833 26.908875 1.2412262 8.570054 -27.379765 -19.271772 -13.397471 9.385867 16.575962 -9.964464 21.378633 7.41401 23.149548 -6.024064 -3.0435512 -0.8351132 -1.4676454 12.096645 -5.7575626 -5.586095 21.375643 5.7495675 -2.7915027 -10.452528 26.33525 -4.0363917 -35.20862 -4.6624503 22.153059 7.9595246 -8.278888 4.0954556 2.5701876 16.235388 -19.47374 12.651202 6.0767255 -4.2029104 37.407047 -24.287004 -11.034473 15.961945 25.919971 20.64353 19.995327 9.917796 -28.044483 -9.43996 19.90544 -46.425186 40.81461 24.172705 -30.605387 20.997768 0.5266639 14.406535 -37.633263 43.15688 53.752026 7.8811293 9.495062 -8.272366 45.91833 34.05812 -19.932898 -2.3664882 7.554966 13.691409 53.870293 -24.962797 -19.0521 41.370525 -29.95464 4.0899987 16.509083 12.675665 -27.281776 11.482921 4.193438 12.240619 47.393642 26.688786 49.81034 -12.337856 -46.778564 0.05865942 -23.635353 -1.9121804 12.521304 -7.5770946 68.82069 19.134548 -30.884958 0.99277496 19.475344 28.56507 22.123531 -5.621007 -9.998049 1.0410792 39.129475 37.349148 -10.467288 -7.621794 -25.550108 3.0470724 -26.701841 4.8047094 3.7942796 -6.514453 4.289866 -16.38912 11.960121 -0.3992865 19.19145 14.861178 8.651523 13.636346 4.1164827 17.960318 9.479128 3.70523 7.3087683 5.1484733 0.9740329 -1.605669 14.519269 34.03355 13.717344 -2.777561 -1.6093891 0.083973825 0.3994836 19.095234 8.074124 -6.681173 -17.663841 -8.339846 -9.706838 21.197378 -7.5010824 -1.39775 14.015436 -12.25386 -3.7153375 1.2998878 -4.4048114 26.253845 -15.735985 -21.933905 -23.578598 12.984321 7.0058055 16.239847 0.7588928 7.596801 4.173583 1.711802 -2.528004 1.9833041 23.99629 -1.0963435 -37.284836 -19.20353 -5.050429 -0.70268774 -1.7477903 -7.361387 21.561644 3.5674856 2.659303 -16.103329 -9.033752 -4.7646933 12.573123 8.883859 -15.295224 16.080122 13.758329 18.197437 2.741859 -34.29379 -13.869907 9.946101 -16.845083 -17.364515 5.582653 -3.3690476 4.993971 -9.06658 17.750565 14.650706 28.13085 -9.085225 4.1277666 1.5211159 0.8054378 4.068478 38.399586 34.12076 -6.6620493 -16.575064 16.417908 16.351984 -2.2339807 -3.3783207 7.692991 2.862616 25.23303 -22.163288 -15.507462 -7.0762677 30.742779 7.0611215 17.24933 -19.856083 46.272015 -7.7150126 7.639372 -42.761787 -8.130185 -10.263205 22.577608 11.951624	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino hexasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues, linked (2->3), (1->4), (1->3) and (1->4), to the non-terminal N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
10352414	-0.07690403 1.6163328 0.09612936 -4.0697474 -2.0166366 -3.6999557 -0.8551854 1.7703775 -2.0274882 3.449427 1.5023793 -4.7274714 1.1300352 0.7847985 0.30907783 -2.7643197 0.59783685 -0.6654737 -4.9412513 0.80587864 -2.2360148 -3.2294557 -2.5566468 -5.6254854 -2.7144485 0.40857035 2.060029 6.782263 -2.7054038 -3.7168615 -0.8796934 -1.3604777 -0.4950479 3.286998 5.007359 3.1634593 -1.0290529 3.0246394 -0.55751354 2.281938 0.38056728 -1.1486337 0.06882577 -1.7268268 -4.380469 0.95579946 -0.2767381 1.7537711 -0.09164387 3.8649573 2.681464 -0.38500437 1.8793249 2.5981798 2.0350704 -1.1026019 -0.0183478 -0.10169464 0.40723026 -2.7250764 -0.054863974 -3.929186 1.9807073 5.3253794 -1.9448577 2.4251049 2.0164013 -0.7906518 1.8374171 -0.21906039 1.975718 2.4338725 -4.883403 0.7940678 -2.2735863 -0.79407984 -3.2499442 3.3302372 1.2774236 0.9778638 -3.458967 -0.2495208 -0.74265623 2.70158 1.8212909 -1.8968077 0.9082381 0.3088018 4.8623705 -0.5626522 -0.58076215 0.73026896 2.316052 0.79141444 -0.27830905 0.6261349 0.8058847 -0.22096956 -0.5903482 0.43539488 2.1075556 0.78735584 -3.4962127 -1.9966826 -2.0657666 1.5477341 -1.9210966 1.2416197 0.52717876 3.047546 -1.6879168 -0.50554836 -4.5287123 -1.5867033 -0.06909072 -1.9364195 -0.38245255 3.3479369 1.9236978 5.577591 3.0369792 1.6074673 -0.0005069226 0.7499485 -0.43471682 -4.696476 5.003915 5.064097 -2.3889325 1.8597052 4.3071747 -1.0022464 -5.0194945 2.8796816 3.682339 -0.44282055 -0.70318437 1.406566 9.01313 1.3702242 -3.5968387 0.51424545 -0.5313283 3.2019398 3.8876905 -8.812692 -2.3793583 2.5586739 -3.899156 1.4935318 -1.0758269 -1.2429271 -5.430587 3.1935444 2.0516644 -0.33586064 3.694785 4.180366 6.0212355 -1.0041014 -5.912351 1.3839637 -0.9622746 -4.2870793 0.2311583 -1.0955384 4.3979645 4.1123466 -3.5408893 1.0845857 1.0987802 4.9127216 0.24939811 1.3426713 -2.3504882 -1.9029433 5.9242682 5.1988115 -4.0883203 -5.4877043 1.1613708 -0.70155644 -3.8815336 0.9170115 2.8627589 1.5730625 -2.1038895 0.7886989 1.400716 2.1150675 2.1262965 5.817877 0.5213281 -1.2708687 0.32175055 1.3658364 3.0935528 1.1974329 1.6881258 1.2934866 -1.894934 0.44345152 1.9670153 4.068716 -0.4878221 -2.0958154 1.7152073 -1.1870971 2.3303776 1.3834028 -0.5481839 0.5063908 -0.4072817 -3.592946 1.3036667 -0.2527094 -1.2404735 -0.56939125 4.1046014 -0.90160185 -1.2313854 2.9644303 -3.2974494 2.991359 -6.4140577 1.3846049 -2.6938777 2.7745686 -1.1973372 2.6521652 0.8601406 1.1700282 -2.1598237 -1.9704094 2.0175817 -0.07552394 2.5781012 -1.561485 -3.0117922 -2.2069812 -1.349224 1.5081688 0.6129199 -1.4936013 1.1060688 0.41324332 -1.0676963 -0.94490325 -2.8980944 1.2327428 3.1282973 0.40297472 0.1131654 1.9352908 0.46056408 -1.7823436 2.3537064 -2.1003726 -1.1653173 -0.07429081 -0.46646854 -3.780469 -1.6243124 -0.8322803 1.1322589 2.5208158 3.3874714 0.8693241 2.6179354 -1.7170798 -1.6928403 -1.439332 0.9349422 1.8624145 2.7523077 2.2651088 -0.42888716 0.23572917 1.0816392 -0.8770343 -4.8059883 2.8185818 -0.3631489 -0.77247614 3.0726814 -1.0306331 -1.1108658 -0.22632845 3.4677594 2.8695939 4.2850003 0.9208518 2.7376792 -1.6316574 -1.1558789 -4.953491 1.0811651 1.0011976 2.574638 2.4154134	(2E,6R)-8-hydroxy-2,6-dimethyl-2-octenoic acid is a monoterpenoid that is (2E)-oct-2-enoic acid substituted by hydroxy group at position 8 and methyl groups at positions 2 and 6 respectively (the 6R stereoisomer). Isolated from the Chinese herb Cistanche salsa, It exhibits anti-osteoporotic activity. It has a role as a metabolite and a bone density conservation agent. It is a monoterpenoid and a hydroxy monocarboxylic acid.
46224583	-0.21768022 4.067719 -2.4483862 -2.0600567 -2.6505282 -5.029304 -1.3312855 0.9475326 -1.182555 2.3138275 3.7459726 -4.85582 0.44993076 2.2703924 -0.7973869 -2.564411 2.6571498 0.3279575 -5.804677 4.2647033 -3.4486527 -3.545319 -4.502828 -4.035656 -1.7530143 -0.082943544 2.326129 5.458861 -2.6592658 -5.861018 -0.7481101 -3.2024188 0.82560587 5.973781 3.462829 3.3424642 -0.9605194 1.9783196 0.09683582 3.4756806 -0.7228838 1.0587959 2.5273366 0.42437744 -4.7997575 -0.386685 2.1504166 0.19090173 -1.6100985 2.5455215 5.6973586 -0.121189706 1.8969488 4.012796 1.7458272 -0.18873006 1.3393942 -0.6884706 -0.8731637 -1.7969141 0.23322503 -2.815511 0.958516 4.6255283 -4.3657494 2.4236112 2.8827975 2.1283934 -0.89022756 1.8551406 1.5323302 1.3305625 -3.0939054 -0.9154758 -0.86654484 -2.3916144 -3.7386322 2.2394674 2.585023 3.936519 -4.2593236 -2.4885373 -0.5944223 5.8945127 1.845772 -2.9640534 0.0019161701 0.9826509 6.2125554 -3.410179 -0.52233255 1.2718228 0.03960243 3.582137 -3.0274045 2.2224426 1.1805208 -1.3299227 -2.1274734 0.6135106 0.39177674 -0.779217 -4.7763143 -0.45364323 0.6674766 -0.5889019 -1.6904542 -0.5405057 -3.1155114 6.162902 -3.0571775 -2.4441264 -3.9037273 -0.7742315 1.356448 -1.7243891 0.17699572 3.3534327 3.3192778 5.0385194 0.15497048 -0.04175526 -2.7680197 -1.1991966 3.490216 -4.890017 9.406418 6.014257 -0.7549111 4.1128354 6.0942736 1.0394435 -6.4036217 5.6572294 6.769178 -0.42523783 1.6620376 2.5246732 7.513276 4.9021106 -0.5203012 -0.6305467 0.2739353 4.3877544 7.271135 -4.772891 -3.470205 6.2958922 -2.2658722 -0.5027087 1.4463661 -1.1018038 -5.767942 1.4551485 -0.07085131 -1.8223054 4.191673 2.4160085 4.432743 -2.6952643 -7.5339465 1.1270722 -6.5724564 -3.152791 0.39425778 -5.959526 9.446985 4.66031 -5.2135468 -0.47971976 -0.23048048 2.9499464 3.904399 1.1067618 -0.60417306 -1.9628062 7.3730736 7.333458 -4.2734265 -1.9537895 2.500246 0.045422055 -4.450013 1.0241112 2.4264905 1.1790439 -3.105773 2.5242236 1.5946755 2.1508548 4.9214344 4.0786943 2.9190903 -2.482364 -1.1295761 1.8516581 1.9712718 0.687645 2.1338322 0.21326956 -1.5699987 -4.303222 0.4468541 3.999144 0.12816998 1.1619157 3.2356188 -2.2895918 2.1686738 1.6999902 1.4387262 0.90887636 2.634938 0.68577677 3.3465385 2.583637 -3.7713745 -1.6390858 0.005088551 0.6194778 1.4074076 0.15554714 -3.6519086 1.8926032 -7.1239142 -0.35871646 -0.7473906 -0.22573751 -3.4740405 1.146944 1.9573314 2.503946 -1.5554497 -1.4395185 1.1146053 1.9245596 1.8147485 0.5392446 -2.0753708 -1.5964458 1.0909762 -2.7894883 -2.1553836 -1.0813191 0.06938204 -2.68958 3.2622468 -0.31304133 -3.878408 0.2713308 6.257072 3.6177568 0.9888912 1.1904578 -2.3990345 -0.81927764 4.714479 -2.6556466 -0.10616099 -1.8169845 1.384804 -4.0431767 -4.383851 -0.80302954 -1.5800602 -0.3593626 3.3136506 1.2961785 5.3668804 -0.9666731 0.19599067 -1.8701438 1.4098985 5.9999266 5.103271 -0.35347366 -0.58574736 -0.0019398853 -1.4950068 -2.9006302 -5.918839 0.18239933 -0.39072236 2.5706942 4.8807354 -1.3463477 -0.9889081 1.3765942 4.2916174 2.137811 5.94738 -1.3625774 6.4658775 -3.8184297 0.71420676 -5.752495 1.1177536 -0.4956024 3.3504639 1.6426485	N-acetyl-S-(N-ethylsuccinimido)-L-cysteine is an S-substituted N-acetyl-L-cysteine arising from formal 1,4-addition of the side-chain sulfur atom to N-ethylmaleimide. It is a S-substituted N-acetyl-L-cysteine and an organic sulfide. It derives from a N-ethylsuccinimide.
24778827	8.957035 11.482226 5.086058 -13.851619 7.0489607 -12.410224 -6.697755 11.465203 -10.93589 8.539792 18.204102 -16.042526 5.725099 -0.893277 -1.158321 -10.644544 -1.8187956 11.325088 -24.258545 1.2872031 -10.0453615 -10.226372 -0.73943967 -23.354837 -10.192212 14.053208 1.454865 21.06089 -12.641541 -14.298882 0.6195003 -10.286272 -4.74422 10.506224 18.253717 13.094026 -7.738379 29.018076 -2.077411 12.428087 -5.4627047 -15.198585 -3.9938488 -7.2238746 -20.577433 2.3057284 -1.4762822 3.6127398 -1.5198221 7.5981894 18.044323 5.802041 12.091911 8.395427 11.539791 -16.014378 1.2863089 -2.591053 -0.97811794 -8.593774 -2.3252003 -20.160223 3.064921 24.33347 10.197294 3.9363253 1.0068328 -4.2473216 11.178122 -7.5459447 1.0723796 -2.0516727 -12.332481 12.177177 -3.7031596 3.2469678 -9.590308 13.341148 4.1336 7.923881 -12.745416 -2.4615526 -0.27217054 14.330599 3.0911326 -1.0137613 7.081159 6.8207707 25.742554 -10.971819 3.123599 11.556927 13.926371 -3.3771956 -2.824587 -0.3928341 7.7319913 -1.9279737 11.20792 14.743472 12.661692 9.30852 -8.811337 -1.1013557 -20.860338 9.719478 3.8478732 -2.8527765 9.163063 20.792011 -11.279952 7.568825 -20.37365 -4.4813833 7.0917983 4.631519 -6.248222 8.779371 12.5529 17.625608 26.33426 3.666203 -12.725665 -0.44309682 9.584882 -37.728245 20.1429 25.412052 2.5987184 16.907488 21.84123 -14.977335 -10.736161 10.428015 15.706974 -2.802153 10.585253 5.2522593 28.64797 2.7693336 -12.267698 3.1089926 0.7636087 8.666315 25.35418 -31.724588 -7.514429 25.023268 -17.1524 1.2558405 7.0077944 0.75811166 -17.761211 5.0375137 -9.389911 8.22401 8.991927 23.122427 32.24786 -2.9754958 -20.252325 9.107523 -12.175775 -15.046439 18.728199 -0.119863525 12.17021 22.518942 -10.981503 15.075036 12.12184 23.076159 -1.9477043 4.5887637 -5.426662 -0.9578114 32.505062 9.529327 -21.323803 -24.098923 3.5551858 4.0870934 -12.283488 -3.4497056 13.97986 8.830405 -7.895029 2.8361876 7.697173 15.5849695 8.267108 28.9921 -3.0768223 -3.210835 0.525913 2.8196063 5.0330043 12.590083 9.183705 4.781294 -14.406234 -2.251876 6.5179195 6.391787 6.257822 -11.986464 2.3488803 -1.9753306 3.4411392 2.7860618 -10.189873 -2.349542 9.781348 -17.269085 -1.2978735 -0.61070263 -10.341875 -1.8282336 20.989107 -5.9637923 -6.8670945 14.014991 -12.6777935 7.8310943 -34.778976 2.4829578 -12.273318 -0.17403252 -9.203889 13.339128 5.046597 8.546733 -9.596886 -11.723332 3.847116 0.27211103 22.852169 -2.5186753 -11.8497715 -1.5422814 -2.4182937 -4.141181 7.396083 -8.181328 7.271149 7.690333 2.5466244 -2.9443753 -6.0935774 15.235725 9.932993 2.1184835 0.48563126 2.0309057 2.8116148 -5.1648355 11.607014 -14.848483 -13.454272 -10.391733 6.250628 -12.124878 -1.8440553 -11.648491 15.193502 0.4593353 3.936366 -12.001673 15.094442 -6.811503 -11.161064 -6.639764 6.6427274 4.359224 4.2298245 24.148804 -7.0731206 -9.806676 14.529271 -8.435521 -8.476665 -2.2114654 -10.388206 -2.6708884 16.524826 8.585315 6.8714585 -4.7251015 11.215781 9.808543 18.260767 7.1015506 11.537382 -2.9393752 10.483898 -14.55802 4.555288 3.996093 9.176087 12.167446	1-octadecanoyl-2-[(2E,4E)-octadecadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (2E,4E)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
71627223	7.0684 25.37148 8.617807 -9.950162 -9.298335 -50.227974 -6.641016 -3.9294388 28.64891 21.173542 17.038208 -21.825954 -22.771471 38.710793 18.867193 -2.4132469 34.943813 -19.327261 -68.53984 35.66676 -17.037428 -51.17756 -35.152332 -10.808687 -34.79453 7.488466 2.5637555 38.615826 1.3324287 -22.778116 10.70987 -3.4159093 3.6199045 28.084785 55.70209 -2.7016382 -11.618962 33.137997 -5.810595 -0.62616897 -35.882683 18.74974 18.747444 -6.039806 -6.213936 -5.4641013 0.97143704 10.497196 -8.798258 48.8679 27.943462 -19.32413 23.875526 2.1179733 32.53631 17.721329 -14.797762 34.36154 -12.498705 -3.0908937 18.409098 -26.02352 -7.8454 39.30491 -19.15396 -7.247982 11.357684 13.089283 3.795568 -23.69531 -8.705569 9.328787 -33.0219 9.542886 7.828066 -19.754416 -41.714226 48.004032 7.121875 20.07902 -25.514503 -19.378428 -9.845133 18.177254 13.603102 -14.688684 17.116346 -5.3498526 36.352592 -14.206704 3.7321508 -6.2900434 -8.480243 8.943398 -6.5636015 -1.9251819 17.324348 9.700881 -11.310469 -13.258889 22.872383 -20.41642 -37.592236 -0.011150986 29.90542 21.948824 -9.984339 -20.547695 -1.7515005 24.693672 -26.300505 20.244528 11.266226 -7.8345685 50.333565 -27.844107 -8.046706 9.798011 31.382563 28.704552 24.809742 12.709947 -30.994406 -12.530776 30.839909 -64.43615 46.934555 24.095427 -32.902637 26.751627 -1.300816 7.3949103 -45.139034 37.29671 62.586327 21.650467 16.160778 -8.309099 46.03196 43.0434 -25.054518 2.8838847 9.099894 12.055617 51.287807 -30.566193 -29.720615 40.848705 -31.63616 5.2781086 13.1767 7.3903604 -31.735434 11.901871 6.172597 15.398555 45.480145 28.435675 52.844788 -19.695372 -46.59206 5.1621537 -22.793247 -4.642811 -2.0137045 -3.7667434 79.48994 24.41244 -36.203182 -8.895457 23.723139 36.88795 16.860512 -3.3773334 -10.84145 -1.8558754 25.853952 32.621296 -14.101952 0.1707756 -28.754469 7.283408 -39.70118 -1.1708121 11.147752 -8.761762 -5.6465807 -13.387328 7.269278 -2.5212061 27.252745 18.059612 12.416879 5.3857403 9.531569 15.554878 21.495432 -2.0248475 8.146513 9.957544 6.341294 0.4717061 20.620005 44.23516 19.461176 3.4907548 5.441158 0.7536133 8.8 28.007914 5.222096 -7.52877 -26.677202 -22.580078 -3.1891346 19.41936 -1.5386958 -2.5739186 11.845842 -7.8101144 4.450926 -13.992303 -12.663941 18.618612 -11.927346 -33.552742 -22.932528 12.687477 16.50181 16.983774 4.4536796 12.63454 13.031948 -3.062072 -5.888991 6.1206503 25.196974 -1.30909 -37.22971 -30.222887 -14.110538 -5.1673203 -12.4862 0.851642 10.65488 -0.052806824 0.2952125 -5.4721265 -13.118751 -14.314131 9.338958 10.8446455 -17.552807 13.292289 13.4881115 29.165077 6.636574 -39.633892 -7.831825 7.1807356 -31.681717 -12.600579 -5.6748447 -2.6785297 -3.415904 -16.55153 18.064713 8.683907 26.556234 -7.9238477 5.9147396 -4.0124965 -3.7510448 22.294127 44.093628 26.269123 -4.757857 -6.551477 9.332069 6.051884 -19.305517 -16.768652 -2.5266922 7.9481683 18.604565 -28.566343 -24.972912 -11.937679 39.54481 14.329119 16.459427 -16.548172 60.85714 3.371461 1.5593749 -51.147404 -2.826987 -17.08144 23.328632 21.512737	Senegasaponin a is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.
445993	-1.2166994 2.895265 -1.5877486 -2.2396407 0.5706298 -4.883546 -3.1407382 1.9761018 -4.2076845 2.0450768 4.1199102 -4.816741 1.6059005 3.9810228 1.4225975 -1.5156758 1.2091957 0.71547735 -6.4648843 2.4457057 -3.2098172 -2.3342013 -1.0241761 -3.6113214 0.167348 0.13442667 0.21623921 3.999424 -2.0433054 -1.8492494 -0.7143413 -1.5413657 1.2425892 1.212058 1.3105583 2.710174 0.94914913 0.7058825 -0.09674897 1.2875783 -1.1062186 -0.47845718 1.0417768 -1.958548 -2.448966 -0.64136153 3.3192985 -1.2379715 -1.6384406 2.7641435 3.484118 1.4882995 0.81553286 1.4134978 -1.115979 0.11659837 -2.2376697 -2.5796838 -1.8263793 -0.5519691 -2.1064272 -0.9198515 0.8664155 1.6156493 -1.612788 2.1510837 0.726986 0.6759181 -0.6616767 0.50205153 1.1895256 2.0579994 -0.864707 0.8950594 -1.5190713 -0.76825196 -1.9236318 3.1003852 2.3999193 4.4115467 -0.9182623 -2.1387477 0.67333716 0.55496156 -0.04066799 -1.3432478 1.1492575 -0.68687373 3.7274337 -1.1583148 -0.33276325 -2.683474 -0.8116037 0.3765431 -0.0903011 0.6100622 -0.23082687 0.10558143 -4.421773 0.049245372 0.78482294 -0.8494824 -3.055778 -2.4366188 2.119479 0.07036734 -0.124345854 -1.1353062 1.2248399 -0.5011114 -2.9096305 -3.0747 -3.2049506 -0.6907419 2.8809738 -2.0090075 2.878181 0.8576259 1.1033815 3.4208972 0.74538004 0.03630151 -3.248356 -0.536834 3.3956637 -3.738388 2.2763972 4.844056 -0.11787777 -0.8738631 4.1968875 0.76652163 -2.9300003 0.30874074 2.824426 0.32161123 -1.395124 -2.2701428 2.9173944 0.75699335 -0.27656582 -0.42778468 0.8315063 3.324388 5.9540005 -4.4826813 -0.46483442 1.6064842 -3.754402 0.3460628 4.788143 -2.5274909 -6.0164914 0.78768647 -1.1436641 1.0156137 2.2845056 0.86431384 0.4903332 -3.0847359 -1.4093484 0.8284511 -0.72024524 -2.6193864 3.704646 -1.8109993 5.685484 1.7494776 -0.61491543 -2.495087 -1.330174 1.667244 2.818408 -0.73975307 0.5435402 -1.8235748 4.6155176 -0.335645 -4.3136306 -2.487422 4.1803107 -0.9767766 -4.149431 -1.1051506 3.4660857 0.74672383 -2.809637 0.02844657 0.5960237 1.1368983 4.6403565 0.7771161 0.54722416 -2.0073805 -3.110067 0.700271 1.7067273 0.5244173 0.2763924 -1.3582871 -0.7261536 -5.069844 1.2058693 0.59336555 1.5511127 0.23160863 0.20818016 -0.29401812 4.321148 1.2747833 -0.105086625 3.223536 1.0920168 0.09482136 1.3738441 0.29450786 -1.4407403 1.3565719 0.54852235 -2.3144095 -0.07999413 -3.4169002 -3.4870923 -0.32800367 -4.6084957 1.3048551 1.57285 -1.4295484 -1.947693 0.12843707 0.36014456 4.622157 0.14869256 -1.3154631 -0.438415 0.104518965 -0.5560266 -0.45607454 0.59980375 -1.1042948 -0.3866618 -1.8649068 -0.1188274 -0.45508528 0.5850444 -1.3517807 -0.3589618 -0.24554905 -2.4365962 2.4446864 1.1233865 3.4023097 0.9369946 1.3317515 -1.9814527 -0.56732875 2.5585294 -2.9323697 0.23703873 -1.6583773 -0.33064178 -2.315962 -2.3303916 0.7619211 -2.5575624 -0.20886871 1.4366004 1.1319321 1.6962368 2.144964 -0.3346038 -0.8642281 -0.7888764 3.3358078 5.037231 -1.582343 2.4847898 3.0937028 0.56846756 -0.38546985 -4.4401574 -3.94822 -3.1615922 3.9701004 3.7676618 -1.786033 1.9100939 0.5034062 3.471406 0.6823299 2.1676388 0.14912574 3.0589058 -1.5514938 -0.33889383 -1.9337394 1.0767832 -0.10659161 0.7135827 1.3794369	L-tyrosinal is an amino aldehyde that is L-tyrosine in which the carboxy group has undergone formal redution to give the corrresponding aldehyde It is an amino aldehyde, a member of phenols and a primary amino compound. It is a conjugate base of a L-tyrosinal(1+).
24755584	6.0107517 7.636247 -1.7585163 -4.244035 -5.991028 -10.724018 -5.336961 1.1979061 1.0254626 9.873002 7.1250987 -10.623804 -2.927149 12.087393 1.5642312 1.9149891 10.004506 -4.183174 -15.401959 7.157677 -9.859317 -11.77425 -9.096999 -3.6358995 -12.210213 4.4695234 4.0414577 17.605024 -1.0259365 -8.353539 1.7478638 1.0041554 -2.8406124 9.3746 16.365168 1.6515877 -2.9438488 5.3834043 -7.875896 1.1094509 -7.6134114 -0.89897555 8.705565 -0.91928947 -5.2150235 -1.7869221 3.4311674 0.82867384 -1.9566183 9.750284 7.5497084 -4.6627145 8.013069 -2.1117976 5.865203 5.2915883 0.27868158 7.904287 -2.3658385 -2.0493476 6.5199122 -10.060063 -0.36013022 14.792681 -5.773964 -2.7763293 5.0189934 7.2962275 1.8838769 -8.061557 -4.6433063 6.4836545 -9.685904 1.631845 2.7856174 -5.360712 -7.092556 10.147438 4.1578736 5.7188387 -6.0816526 -2.4942315 -1.1299869 10.093065 2.8074393 -10.346935 7.820976 -4.070877 15.247328 -5.037401 4.439667 -2.7773514 -2.2701845 1.6021676 -3.1745083 6.972985 0.04549879 2.113784 -4.8896303 -3.5488975 3.985267 -6.8344803 -11.000628 -1.312057 8.18454 4.3405485 -11.014364 -3.8178818 -5.833648 9.033177 -11.899196 0.33980528 4.9082866 -1.0602047 8.728921 -8.468418 -2.2540517 3.1272957 8.699979 9.743782 6.110056 4.2653747 -7.045528 -1.4618428 6.7359676 -14.387004 13.529823 8.378588 -9.320402 7.149124 5.9535875 3.3953269 -11.656703 4.169879 10.739734 -0.34513432 6.1374893 3.1504846 11.719447 7.6074815 -7.6284184 1.096819 2.0244555 5.736834 4.9894776 -5.932427 -8.053301 7.9521246 -7.3269463 0.035639405 -1.5890267 -1.848752 -10.901294 2.9451048 5.632057 -2.9735618 9.302819 6.6748896 9.826232 -4.128308 -11.107382 2.3703997 -6.8108234 -5.7352195 -11.345281 -1.7853625 13.08591 4.2160106 -7.7036195 -3.3786135 -1.3995647 8.596053 1.418498 2.0839968 -4.6305904 -3.327912 4.90629 13.174297 -4.7367964 -1.6059548 -3.587957 5.658973 -8.823085 1.8463048 5.800408 0.38322803 0.05314032 -3.5665781 5.653949 5.543029 8.492112 9.910165 4.645295 -7.941355 3.9871178 5.1791935 6.65973 2.3296838 3.4335165 5.230084 5.234187 3.6129918 7.5683594 7.8508677 7.2789035 4.2425966 2.7783177 -1.131433 4.141261 6.2029223 3.3063703 -2.2129114 -7.7575006 -5.931501 -1.1954237 4.7495017 2.2939076 -2.8092186 0.37883344 -3.273253 2.3335662 -7.3922124 -3.2999058 2.5941036 -2.162 -8.004258 -8.531011 1.9971155 -1.9623436 8.541244 2.5741725 -0.5167153 2.7412562 1.7975965 3.696783 1.538272 6.820858 0.09139082 -2.9085457 -10.022118 -8.544822 -1.2387745 -2.8779125 1.995504 -1.4576101 1.4223362 -4.1500854 3.1202407 -3.5451076 -5.5136538 5.490949 1.618301 -3.3085496 6.177733 1.9049598 7.3551335 5.9851627 -5.760519 -2.009988 6.2801876 -5.669453 0.52817786 -4.088296 0.7869357 -3.3881323 -1.805434 4.504525 -2.5675485 7.779981 -1.5954233 -1.5669799 -3.5822742 -5.404022 3.179449 12.400482 3.1847122 0.28791976 -3.2513359 -0.3685864 -5.876394 -8.243776 -2.7256627 1.8330864 1.8541105 4.101705 -9.15377 -13.774104 -3.114741 11.98022 5.1102657 2.477469 -3.2010999 16.969849 -2.6320195 -5.98641 -15.165306 0.37426233 -2.35254 3.7257192 5.04271	3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a bile acid metabolite.
53477507	7.058718 11.71307 1.3902057 -7.213312 -4.922018 -9.261235 -8.283364 3.2360437 -12.112693 9.374439 14.681614 -7.442537 7.484124 4.3838935 3.3666487 -6.552794 8.150602 5.034565 -18.033037 6.510425 -3.381245 -7.0540867 -1.4065213 -9.503688 -9.31039 3.8515663 8.839212 14.010802 -6.447302 -8.586238 -1.5229046 -4.59314 -4.9822984 5.765232 16.375217 9.312421 2.0716612 4.4864326 1.4653546 5.5955 2.4322667 -4.779821 -0.8671386 -0.16379064 -7.500689 5.836815 -0.71456677 1.025453 -4.039868 0.9845331 8.707809 7.331656 4.310915 6.0214677 -0.08109149 -3.1103084 -4.1925173 2.5564203 3.0029285 -6.1311936 1.19521 -7.220577 -0.69969094 9.511747 0.96919364 1.5114286 5.515793 0.6225629 6.246707 -10.512437 9.144042 0.52905965 -7.609003 -0.29026794 -2.3673184 2.1493523 -8.007056 8.243993 4.883042 6.2368445 -4.3842263 1.3405818 2.0992587 12.117815 2.5511167 -3.1343145 -5.512779 -2.3277955 11.357576 -5.211491 4.4121914 1.7404138 7.833968 -0.7982338 -2.4885073 3.13729 -1.9241959 -0.034241617 -3.5720587 2.3318927 5.7576494 -1.1047447 -7.277602 -3.9453115 -4.4079714 5.8804393 -4.767955 3.0512354 3.8291445 4.5773005 -4.9797735 -2.6928759 -13.051788 -7.048146 -1.4066783 0.5602838 -9.470193 10.389284 5.598732 10.967181 12.140401 -1.7580767 5.9049354 2.2228355 9.335461 -17.715273 10.9007635 13.102361 -6.160298 8.195579 9.7813835 -4.341405 -6.69294 3.316332 9.316444 -7.187208 1.2224714 -0.7487213 14.414719 4.8462057 -1.1034876 0.5280178 3.9082427 6.780317 9.406959 -17.484907 -4.6895876 7.4978204 -6.5182405 -3.4589791 -3.6599932 -3.5364623 -11.649142 4.5472765 3.1658103 -2.9469776 -1.6525717 9.784669 13.955689 -2.6438446 -12.026528 9.770747 2.287555 -5.315111 9.611308 0.388918 4.577607 11.326727 -2.7818754 3.6646638 -3.0506694 12.843098 -0.81747925 4.188361 -3.802464 4.512042 14.245225 4.796953 -4.8483734 -4.9491086 4.0768085 0.8947128 -10.945086 -1.3061645 6.434658 3.3223917 -8.069822 -2.0061731 2.1332157 6.2313337 4.7246385 12.390168 3.7078245 -5.603616 6.7347097 8.141755 10.768392 1.6874949 6.910907 2.592099 3.8349497 3.5365968 1.0840293 -1.5960319 2.4996464 -4.486877 2.029005 -7.7276254 7.2433114 -3.7771482 0.8009973 4.608229 8.847549 -6.9053574 6.774007 -4.1352863 1.1040983 -8.281038 6.4294863 -3.5191464 -2.2448826 11.28569 -5.7894797 4.529148 -14.045385 5.5532384 -8.812181 1.0539525 -3.367433 7.041165 5.5467086 3.5283532 2.1733115 -4.454116 4.4047513 -4.1512856 4.2055836 -6.3181996 -8.378743 -12.344794 -5.6259356 -1.6046486 1.3023903 -5.8064904 0.8184921 6.7733107 -5.9307804 0.39700222 -5.555735 9.716491 8.753748 3.9014537 0.27725983 3.0826814 2.1205964 -7.397408 11.395413 0.03279218 -8.938867 -5.853886 5.945999 -7.52635 -5.220357 -4.915578 -0.15526226 5.5505686 13.086961 -1.7584019 8.8192625 -3.2177002 -4.1111364 -2.7684786 -0.40453506 2.231533 -0.20854062 11.941219 -0.716694 5.005949 5.872545 -4.7033305 -10.394255 10.183351 -4.2454615 4.8377094 7.530432 6.448809 0.10406019 -1.3035016 9.002375 8.694921 6.2230945 2.081003 3.4560285 -2.6549575 0.34951937 -0.48040137 -0.35230672 3.8025491 4.5571876 2.2049181	8-oxoresolvin D1 is a resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7 and 17 positions as well as an oxo group at the 8-position (the 7S,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a diol, an oxo fatty acid, an enone, a secondary alpha-hydroxy ketone and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of an 8-oxoresolvin D1(1-).
51351657	3.6488776 12.609234 -9.468352 -11.193321 -7.7366443 -3.67779 -11.532974 5.7474685 -4.504122 4.9664097 9.748145 -20.554794 5.7496576 29.488697 7.029745 -12.433619 10.01057 -0.87774867 -17.977291 7.002248 -7.1837506 -6.881663 -1.3050637 -15.85857 -8.781572 5.3856683 -2.2263625 15.998067 -7.129681 -7.7592554 -4.2780056 4.78182 5.5322213 14.395789 4.3269386 8.662456 0.8928609 9.3887825 1.4531047 1.6274695 1.0700908 -3.10357 -3.906874 -15.320359 -6.0577674 -4.8827577 10.07723 -9.257759 1.0379422 8.511952 9.21657 -1.1556091 6.1166506 16.34788 5.790944 6.345569 0.6608461 -8.176932 -3.8631148 -0.19596833 2.7498202 -10.247847 -5.1668015 10.379737 -5.8647003 -2.0617943 0.8868132 10.440147 -1.8500631 1.5502627 8.068344 5.307896 -16.626595 -6.233331 -5.6256266 -2.4212284 -8.845223 11.815919 17.251133 13.42311 3.3741958 -7.7788553 3.046446 6.8189836 2.3436265 -0.1829307 -1.588551 1.4845457 10.565166 -9.534573 -13.141183 -4.590188 4.2920127 -4.4268246 -0.4929974 7.535077 4.246773 2.7195635 -4.675641 6.899559 3.156035 -20.903696 -13.474966 -7.8501444 -1.1156822 1.4098351 5.2735586 -2.730139 3.5676358 2.2154002 -4.3640985 1.7294327 -16.553526 -8.07537 3.1413217 -6.055575 4.789878 -2.5166433 3.7254014 16.065601 13.949652 -4.6529136 -8.324171 -3.1840308 8.012623 -14.716792 17.520208 5.343417 -5.260993 6.2831025 12.790904 -9.234416 -14.679628 -5.7923164 18.89251 6.134375 -0.15323824 0.32831421 18.299923 10.412965 -14.818507 -2.982666 -7.8940434 9.8839245 9.982789 -17.93768 -7.314934 2.7732937 -16.177065 6.4961195 5.727582 -7.8737082 -33.28533 4.986832 -6.3443637 -2.91687 8.331767 12.175334 6.1910753 -15.2300625 -3.018118 4.8568482 -3.7549949 -9.376212 8.673012 -3.822929 9.419972 8.395235 5.2743993 2.1426299 -2.930964 -0.4391488 7.603819 -1.1866252 2.0075896 -5.9381337 13.820676 6.25166 -2.9207108 2.254554 11.36168 -4.52193 -8.539078 -6.895873 12.212824 -4.1979747 -18.854519 12.445011 5.7537007 6.0052567 20.400068 8.8119955 -2.5270479 -7.9890223 -4.8981934 -2.9125278 2.8339796 -6.880665 4.9052434 -4.6300774 -2.444951 -7.784166 5.4470377 7.1843457 -9.677935 -1.234386 -3.763005 -7.101591 11.899628 3.2363842 -1.0076649 20.0069 9.572524 4.0780454 14.652176 2.074067 -1.2931231 6.859824 3.5560844 0.015267476 3.1425595 -15.484522 -11.877597 1.9795161 -19.977127 -1.2641985 13.615814 -11.288813 4.4073825 -8.4487 4.653372 14.220812 3.08212 -20.241724 6.958208 2.8513834 8.443296 2.1878338 6.548259 -0.13240753 5.7423086 -6.869788 -9.027744 -1.5397903 -1.6437477 -7.067483 7.349356 1.9320947 -4.9301577 -0.74365544 7.577571 8.494545 5.681297 5.5097065 -4.266427 2.5722241 14.317241 -6.0362077 0.34429595 -16.960533 1.5400194 -11.02922 -10.368337 9.84261 -9.615175 11.399735 3.403913 -1.2807364 -1.6537752 2.688556 -5.1031375 6.310107 14.522597 13.525008 10.674379 -7.199396 5.9172735 9.508762 -0.5319921 -8.476857 -14.510349 -4.8977513 -7.4138365 4.8552494 10.34933 -3.7460594 2.3004198 -1.7477164 10.876243 -8.021452 5.3922586 1.855532 12.718232 -10.048081 2.1912107 -12.097629 3.5580292 7.9147854 2.8494806 6.747377	Ferroheme c is a ferroheme coordination complex bearing 1-sulfanylethyl substituents at the 8- and 13-positions. It has a role as a cofactor. It is a conjugate acid of a ferroheme c(2-).
46907787	2.0710478 6.1790495 -5.362727 -4.842608 -3.1853383 -2.4298563 -8.628698 4.1039658 -1.5202408 3.054708 7.442295 -7.1904087 3.3216467 13.570484 2.6461513 -3.9936936 8.664339 0.9220495 -12.798549 4.709804 -4.2123485 -2.554369 1.1245383 -7.680491 -4.5404916 -2.2504995 -0.24609868 11.114968 -4.950825 -6.3338118 -0.7743526 2.3871145 5.224778 11.393468 3.2596116 8.451136 3.4538558 2.174364 0.8715108 -0.31184956 -0.7164577 1.894136 2.4960203 -7.546777 -3.355395 -2.2439978 11.729426 -7.1951656 0.7481567 3.3853009 7.309446 -0.8755686 6.687825 4.8342767 1.4384772 4.6048613 -1.1506846 -6.9718103 -5.662664 -1.9055164 1.912351 -4.50504 -0.12987475 7.1525083 -3.4899974 -0.22757429 0.16782553 5.579086 -1.8879812 3.5926592 0.6682671 4.465896 -6.513359 -1.5110608 -2.2327683 -0.8602181 -7.318957 7.6715593 12.467216 9.984018 1.4270554 -3.3539155 4.512372 5.195899 -0.89878297 -0.444363 2.8004415 0.9766339 11.34707 -7.1729965 -7.1816564 -6.884117 2.5863943 2.2012236 -0.623322 6.2572207 2.2376423 2.5516331 -2.649699 2.878718 0.5396831 -9.388801 -5.229999 -2.4693727 3.3488848 0.39994964 -1.268598 -3.026658 0.70380944 7.0665927 -4.5765214 -3.9151201 -9.375649 -8.989395 3.5369875 -3.4440446 3.45276 1.636647 1.1886413 7.8021817 3.4258375 -3.8014588 -4.8630457 -3.3668427 6.9631515 -9.620601 12.343422 3.835437 0.026268538 7.676361 6.4090734 -2.3087015 -12.009366 4.1889453 10.160901 2.5224721 -0.70479023 -0.32602024 7.0569334 9.780145 -5.757615 -3.0382812 -2.8930938 4.34083 11.707396 -11.551715 -6.2904825 8.119477 -10.123058 1.9558988 7.4466133 -5.682078 -15.098597 3.1432161 -2.700056 -2.9365897 3.4534874 4.357061 2.11838 -11.023783 -1.7413864 0.74899745 -10.156864 -3.7682173 1.943851 -4.703797 14.67288 9.720443 -3.4424856 -1.9216579 0.2930551 -0.08978234 8.69508 -0.49179715 4.4755883 -5.588455 6.843599 3.8311522 -3.4840806 3.798359 8.623036 -1.890722 -3.915909 -3.1102407 3.7467449 -1.9844241 -9.88424 7.5409546 -1.3031454 -0.016816169 12.199958 0.45151904 0.16311024 -4.677378 -1.1608882 -2.4150398 0.41082513 -5.6445723 0.564475 -0.9221098 2.3789158 -9.182572 1.9535437 3.1592047 -3.3546379 4.840038 -0.59671676 -3.9520283 8.834125 3.2282562 0.3050735 11.0743685 5.5853386 6.365403 7.0339537 4.85623 -1.6781316 5.546073 -1.1766678 0.44318366 4.569487 -14.571756 -7.434325 -2.7958775 -12.055614 -2.3285618 10.682509 -8.780881 3.9991262 -6.051003 5.1377597 12.528269 3.3600261 -6.2893 -0.4272414 2.9598887 0.2189327 1.4571275 2.2576597 -0.55933034 2.5782962 -5.911688 -4.9254904 0.48352194 -3.1610367 -2.2925925 8.255662 2.52695 -6.287171 0.39088586 2.810967 8.46473 6.5328984 -3.2060378 -5.7603188 0.3296816 5.7199926 -4.087673 1.76382 -9.456997 -0.06743157 -1.1540202 -8.460622 4.686762 -7.931696 -0.36414832 -2.2125175 0.74575543 1.5555286 5.861436 1.5963998 -1.2319541 4.1549096 10.095986 12.32632 -9.907499 2.1403296 6.247378 -1.7132928 -2.6148336 -10.734339 -7.0257316 -7.278723 7.723644 3.7410395 -2.626473 2.1050963 -1.2054708 6.1872425 -1.20154 5.22049 2.6322486 10.128673 -6.4536266 2.936813 -8.508482 3.0696666 8.989933 -1.0366598 2.5780451	JQ1 is a member of the class of thienotriazolodiazepines that is the tert-butyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. An inhibitor of bromodomain-containing protein 4 that exhibits anti-cancer and cardioprotective properties. It has a role as a bromodomain-containing protein 4 inhibitor, a cardioprotective agent, an antineoplastic agent, an anti-inflammatory agent, an angiogenesis inhibitor and an apoptosis inducer. It is a thienotriazolodiazepine, an organochlorine compound, a carboxylic ester and a tert-butyl ester.
10889109	-1.3886774 2.1787722 -2.2161946 -2.7001328 -2.4254954 -4.4107924 -3.0216982 1.2288074 0.41380072 1.1298614 4.467526 -5.7386284 0.64823055 5.999892 3.1007962 -1.1979519 3.453239 -0.9716737 -6.985725 3.789471 -0.5653251 -3.8167303 0.4192291 -4.1356125 0.011805996 -0.8176824 0.19044441 5.539704 -1.6551065 -3.7489517 0.9377003 -1.4035008 2.4445863 4.4293933 0.5034177 4.9393144 0.62952644 2.503969 1.084768 0.89512587 -0.7410264 3.978544 -0.323367 -5.4029326 0.7544739 -1.746228 3.531288 -2.352466 0.65199304 3.9724526 4.4641633 -2.2533836 1.5869519 3.6711621 1.4122273 0.054988362 -2.2945633 -3.0212314 -1.5140184 -1.1006749 -0.525383 -1.7269666 -1.0215183 2.304387 -2.9262545 0.25208554 1.4260229 1.4032061 0.4250073 2.2333546 2.6758752 0.8630278 -3.0470586 -0.6982251 -1.9953458 -1.7756363 -5.656761 3.2978008 5.1577377 5.046684 -0.5000473 -3.2524683 -0.15795258 1.471915 1.4332076 -1.6118829 -1.8898954 -1.3860149 4.535965 -1.3874807 -2.627012 -0.8182107 0.678895 1.9322445 1.2437136 1.6912978 2.796836 -0.042581722 -2.2814608 -0.9862087 -0.2898498 -5.3716073 -4.1489396 -1.5302691 0.43682024 0.52476126 -0.80085427 -4.62651 0.81946117 1.546051 -1.0693915 -0.79051656 -3.3548355 -1.5142431 3.4313247 -1.8520627 2.7782114 2.3677497 0.44745886 3.7581878 1.9432794 -0.38757515 -0.75694966 -1.3548787 3.2009883 -4.53318 5.4160457 2.7499201 -2.046491 2.1317456 3.1633034 2.096101 -7.2380586 2.2998755 5.175407 2.4057872 -0.5125403 -0.026055962 5.763184 6.102229 -2.87138 -1.7697469 -3.8373883 1.3675416 5.6222024 -7.200165 -1.7850586 1.3192964 -3.1984367 1.7858254 2.259107 -1.4222583 -8.292164 1.7268419 0.57061416 0.60636777 4.4129996 1.0207574 2.104649 -4.4308257 -4.179907 -0.49925962 -1.6380254 -1.8968556 4.168213 -3.3943188 4.9436245 4.362303 -4.1145244 -0.95304114 1.3817779 1.5244006 3.8123326 0.14661354 0.3572464 -1.0872152 4.5542297 5.0794616 -1.8929737 -0.5151672 3.3935835 -0.62970763 -4.3222733 -0.725862 1.7174702 -0.72817135 -5.231289 2.688583 -0.15339684 1.2942153 2.7235022 -0.16550651 1.3269002 -0.49510685 -2.6756651 -1.4498498 1.9751618 -1.8260597 0.40338677 -0.85652477 -1.0140455 -2.3969476 0.1750566 3.011659 -1.469909 0.5209792 1.1885383 -1.3448567 3.301508 3.1856802 -1.3420793 3.4944754 0.7377441 -0.3999461 3.6231744 0.37713674 -1.427629 2.4708593 1.7056627 -0.83959174 1.4350653 -0.76299167 -5.739813 0.91002995 -4.237111 0.122583315 3.3644323 0.3425188 0.07186681 -2.1187706 2.5830178 6.817579 -1.3416613 -3.5523107 -0.51065814 0.82696915 -1.5134021 -0.01494997 -0.8649359 -0.9466258 0.6698544 -1.1036938 -1.8093807 0.25691122 -1.0874728 -2.9369075 2.8432307 1.2226348 -2.6167634 0.37067622 1.2552047 3.1636112 2.699159 -0.37015495 -2.4808507 -0.3784074 1.445926 -1.3527668 1.8992149 -3.824098 -0.9229177 -3.5245385 -2.7763865 1.766783 -4.403981 1.1948373 -0.26851982 0.83851755 -0.50879496 0.73881674 0.7157459 -1.6861484 1.9618019 5.667392 4.153844 -3.345201 1.0222155 3.1422625 0.58275926 -0.16229728 -5.90918 -1.1165813 -2.04427 3.2252128 2.6515214 -2.8879776 2.4947608 1.0031657 2.8196979 -0.7109465 2.328318 -0.067144096 4.1323533 -3.169064 0.008668121 -4.5240984 0.31413448 -0.34477937 1.5194079 4.402045	Macrophomic acid is a methoxybenzoic acid having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. It derives from a benzoic acid. It is a conjugate acid of a macrophomate.
107	-0.939012 2.826298 -0.54366404 -2.159906 0.31484392 -3.6532395 -3.0362906 2.245494 -3.007694 1.6439302 1.1760236 -2.4569864 0.59793717 1.971724 1.2399814 -2.2292702 1.42348 0.6417624 -3.4405224 1.8265065 -2.4009957 -0.8630498 -0.4822794 -3.9843245 0.11695743 0.10297227 0.0769539 2.988941 -1.6307214 -2.8992581 -2.0281587 -1.094574 1.1334304 1.5233457 -0.32906976 2.7282104 1.501781 2.1390107 -0.0019080266 1.8571059 -2.4366796 0.99942803 2.0898805 -1.5727117 -3.611999 -0.93997794 2.725201 -0.83898085 -1.1433071 1.4900444 3.0312455 1.0128083 1.2059743 2.2040281 -1.3418633 -0.68714345 -0.71866083 -2.5577974 -1.820041 -0.18367471 0.002931647 -1.2376662 0.39355794 2.194729 -0.4112686 1.6370118 -0.9306287 -0.36010554 0.52698076 0.7686198 0.27370197 2.5228367 -1.8295696 0.7062016 -0.81294316 -1.4304413 -1.4235681 2.2730694 1.1760119 2.885034 0.6369611 -2.0843925 0.8287607 0.5790122 -1.0134643 -0.9363282 0.7574394 -0.55482835 2.8239224 -0.60715836 -0.30312428 -1.5145996 0.5698317 0.8860286 0.444937 0.1679207 -0.56878996 -0.37001118 -3.24653 -0.42857733 -0.92889565 -0.7603095 -2.2943256 -2.1685014 0.33897662 1.0955918 0.08546583 -2.1221068 0.99601114 0.8324878 -0.64821374 -2.11515 -3.4934633 -1.5038198 1.5641974 -1.982573 2.894611 1.334449 -0.122146845 2.8709617 0.62548715 0.12275994 -2.805047 -0.7503814 3.3523002 -3.4904568 1.5617173 3.1406136 0.70822227 -0.12537272 3.4665112 0.19176176 -3.055748 0.73775166 2.842268 1.2229759 -1.4252893 -1.8825868 2.8858013 1.5239357 -1.6182168 0.58029497 0.24170555 2.490212 5.45994 -4.754155 -1.1212387 1.0292516 -3.2900686 2.0252573 4.5638976 -3.3760345 -5.9211063 0.7872286 -1.0728798 0.5217453 2.1889553 1.1056979 2.6684153 -3.4579902 -2.9006114 0.2160113 -1.5234661 -2.0731924 2.1373117 -1.3784354 5.5495434 1.8579218 -1.6877427 -0.5123341 0.21653426 -0.18205334 3.0666754 0.4537583 1.2905096 -2.0563812 4.0849214 0.4853647 -4.398063 -1.9407334 4.8137255 -0.75161433 -3.5718603 0.22327697 3.220912 1.4960169 -3.681609 1.2977295 -0.9013973 0.95218784 4.5407233 0.35660347 -0.2250057 -2.1553767 -2.5350914 -0.5039796 2.1953979 1.7162899 0.61426276 -0.6845314 -1.7669756 -3.7399254 0.72189367 2.2184668 -0.55695707 -0.62250596 1.1316975 -0.47010303 3.0162783 1.8756783 -0.15985811 3.5211148 1.13056 -0.75441724 3.1685688 -0.5294806 -3.3227704 -0.02459418 1.4919585 -1.7005808 0.5429111 -2.2324893 -3.5853045 0.3120973 -4.848101 0.87980896 2.2396355 0.77779716 -1.1334786 -1.0695845 0.78324956 3.3249507 -0.1011275 -1.2910578 -0.9341923 0.34281182 0.31791246 0.022062961 -0.02627168 -0.20988 -0.12639995 -1.6761495 -1.6219217 0.33034584 0.067926265 -2.579718 1.3447381 -0.37907788 -2.8681645 1.0935705 2.1932244 2.6494164 0.38548404 -0.7611952 -1.5780714 -0.3465603 3.2546666 -2.2260752 -0.613781 -3.4592533 -0.2226486 -2.1864684 -2.6597228 0.94720876 -2.4589012 -0.51102483 -0.37807375 -0.5195621 0.9654401 1.1375055 -0.3194722 -0.16411656 2.1139963 3.8401444 4.220177 -0.65648717 0.13923554 1.7319895 -0.99856305 -0.74725306 -3.5579333 -2.8183076 -1.4364791 1.8229668 2.2903767 -0.9195093 2.6494284 -0.5586093 3.0937788 -0.29977837 2.781982 0.24276659 3.0264626 -1.0866276 0.7083684 -2.3999767 0.9380057 -0.2762071 1.5560821 2.9731114	3-phenylpropionic acid is a monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group. It has a role as an antifungal agent, a human metabolite and a plant metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from a propionic acid. It is a conjugate acid of a 3-phenylpropionate.
131708296	6.988475 8.820083 -0.9801494 -2.4323652 -2.1533828 -4.689533 -0.26027825 4.31288 1.983846 8.998306 12.040682 -8.372543 -1.615267 10.101783 3.1774104 -2.6539407 11.864738 -0.32407787 -13.121106 3.9912524 -3.958074 -11.963867 -10.092118 -0.7725651 -9.767387 3.1298664 -0.8004654 15.595279 -2.9702759 -7.412129 0.4725165 3.012921 -0.5087672 5.3784046 13.589414 0.99971116 -0.45745844 6.6855 -3.9714255 -2.6433196 -5.268102 3.9858577 7.3887744 -8.642664 -7.6333933 1.9360458 2.4721553 -0.8621309 -1.5513701 2.4682524 8.328233 -6.364121 5.5434437 4.1260047 5.977832 5.339413 -3.142874 4.473186 -5.075702 -4.415398 7.9635463 -8.012914 1.3979894 16.809889 -4.084601 -1.7876532 2.4688134 1.8495648 6.321394 -2.4787648 -3.257599 3.4387488 -13.240778 1.7219297 4.738391 -1.2381021 -4.089534 10.429057 3.2543101 2.1201253 -3.6202345 -2.5208783 -2.8796237 5.964307 0.17261115 -2.93217 6.345519 -3.8696396 12.442438 -5.1737733 2.2521393 -0.21488826 1.1945487 1.0523393 -2.9131444 5.6469207 5.198649 1.2495571 1.2754394 -1.5650831 6.100087 -5.663341 -8.774012 -0.8819775 1.0928123 3.869119 -3.7259989 -7.5031548 0.99811924 11.739403 -9.193528 3.6401045 -2.0960405 -1.5806516 7.8552094 -4.419537 -1.4668845 -3.0148356 5.1599493 9.754068 6.244547 4.7364063 -7.574732 1.476326 7.277204 -13.893047 12.480087 5.731668 -1.9176316 11.345597 2.7740214 1.4460742 -12.393537 6.0763416 12.872094 2.2487392 7.583193 4.0116324 15.239095 9.567318 -5.1983023 -0.50251925 -1.6187747 6.5662827 5.3782454 -13.449985 -6.596261 10.381788 -8.922782 2.0475767 -2.2226398 0.6822981 -13.565695 2.6139362 3.2032228 1.1874311 8.419614 11.198057 12.675129 -7.09661 -7.3412156 3.1292427 -10.600482 -4.316203 -5.7316723 -1.2461754 12.30122 4.903768 -8.235771 -3.0226252 5.074216 10.699534 1.6159015 -0.21522753 -6.504075 -4.0663743 5.6628733 7.4686203 -0.1527024 0.4723963 -5.723047 2.0283806 -8.798802 -0.6940074 8.000065 0.84581465 -1.8228216 0.024961218 0.60885227 -0.2720142 6.025285 10.397112 5.8345923 -7.05189 2.6516345 3.0082035 8.706148 -2.5787072 -1.9744474 3.3160186 -1.890264 0.7235423 8.430102 10.38161 4.7230043 3.7625153 3.5219727 0.38332325 4.220665 8.012126 -0.31620607 -0.575157 -4.7324376 -7.765402 3.0290387 -0.18084747 1.1105517 -0.11749544 7.921463 2.9797006 1.2439611 -2.5053768 -5.5038843 2.0516315 -3.9103546 -7.313869 -4.8237324 2.2018046 0.64654934 4.7759814 -1.0677501 2.614058 -0.52996784 -3.4266577 -0.46982315 1.2512785 6.431051 -4.291972 -4.7863197 -11.467541 -2.6086757 2.2351494 -4.2688284 -0.89319015 -2.0156271 -1.3631611 -2.9153056 3.6573324 -1.5499098 -2.191158 2.6556482 0.9103477 -0.68788004 1.5451479 1.2123073 7.088535 3.5170774 -8.722013 0.1229662 -0.80273974 -7.769656 -2.4454794 -5.1138906 -1.0163226 0.3118044 -2.7634983 4.3443027 -1.5225899 5.2930574 -4.7180276 -0.6665218 0.06009704 1.8794429 2.2780285 7.864601 4.808515 -3.791082 -4.187861 -1.3061763 -3.0763946 -6.724232 -3.5438075 -6.341936 -0.87637997 1.9304597 -7.965917 -6.4040728 -1.8932196 10.756051 3.9308577 6.147314 -3.9372883 10.541606 2.6972277 -3.2723727 -11.114686 -1.7817377 1.4972701 4.528061 8.172894	Ent-copal-8-ol diphosphate is a diterpenyl phosphate that is the O-diphospho derivative of ent-copal-8-ol. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of an ent-copal-8-ol diphosphate(3-).
24906328	4.7428837 5.239659 -4.4415736 -3.95686 -6.2107553 -4.002994 -5.595868 -0.95112735 -0.52329904 8.860483 7.801977 -8.012231 0.0957509 13.683094 2.4317603 -0.37246898 9.878578 -2.1094742 -9.782165 3.4594634 -6.971217 -8.687014 -8.676338 -2.774768 -8.582434 1.4117138 0.36046284 19.325666 -0.60482323 -6.3459682 1.7166371 1.6914536 -2.116447 5.889378 12.989572 1.9408932 -1.5963424 3.5198553 -5.4151835 0.09405241 -3.214322 0.27645653 10.608399 -4.4449673 -3.5907516 -4.0295215 3.9561267 -1.7572356 -1.057905 5.9820805 6.7046747 -3.961299 5.5936975 1.4184915 2.1059299 5.867505 0.76783144 4.3187456 -1.1677108 -1.8686825 4.8377028 -7.5982046 -2.9334264 11.008381 -3.5138211 0.20637418 4.3645535 3.8479145 4.002312 -3.4888706 -3.5112147 2.8252742 -7.308861 -2.32027 4.5941586 -4.6374397 -2.9786124 11.993038 5.8883905 3.3540652 -4.793588 -1.323092 -1.4485816 8.709636 4.5716968 -6.588734 4.1588993 -6.4892473 15.620136 -6.6846766 2.6992545 -1.8073994 -1.7632153 0.8894464 -3.3796065 6.279721 -1.0262089 2.6407077 -2.4288857 -2.2983768 1.7715119 -11.038944 -8.642313 -0.21686609 4.176793 5.001696 -7.505747 -7.1300817 -4.4153786 8.25091 -9.172926 1.9526429 -0.34338215 -1.7596675 5.237575 -6.2755938 -1.9933704 -0.08537644 6.971016 10.367882 4.2551775 4.265247 -0.7182491 -1.2153628 7.487762 -13.7747965 11.76709 6.167816 -4.5164227 9.5565605 6.4195204 1.2369499 -12.453371 2.5806184 9.87178 2.6128004 4.5674043 6.014457 12.422629 9.735215 -8.261898 0.28596598 -1.187284 7.50794 -0.24317959 -8.634843 -6.284125 4.862727 -7.0041714 -0.8066832 -6.628375 -3.6623585 -11.087708 5.191615 4.9783864 -5.407191 5.899825 5.1841984 8.418793 -5.8605194 -7.092216 3.802761 -6.958084 -7.102961 -10.305731 -2.4641056 6.0541716 3.6556547 -4.655096 -1.7875404 -0.59203255 7.300365 0.08622125 3.430878 -5.4713936 -5.403773 0.29060262 10.095566 -3.8844428 0.5140735 -1.5159796 5.6970186 -7.941704 -0.71231055 6.5114827 0.5579285 -3.502308 2.807591 2.5116453 3.716081 6.424061 8.988496 7.530286 -7.3507257 2.3737516 0.94172686 8.827196 0.18830758 2.4567833 4.9263034 3.8138084 0.6008384 7.1494713 8.319848 3.5333102 5.6888423 4.4228697 -2.6253881 1.312509 4.5164046 -0.96291876 -1.2493519 -3.890633 -7.1792474 3.3007169 2.0421987 3.0989232 -3.8355823 -0.72186184 1.8085128 5.1460214 -3.8984869 -5.495431 1.4337626 -2.0675433 -5.432806 -2.9900565 0.7417602 -1.4633688 4.488379 0.14547774 -1.093635 4.345452 -3.696091 3.9164422 2.5362678 3.7137403 -1.1849163 -0.83842933 -10.163896 -7.10003 -0.946645 -4.8548365 1.7280848 -6.334131 0.7739419 0.55075085 5.417586 -3.3593395 -3.5995138 4.101457 1.5694225 -0.97147727 3.1009715 -1.1603968 5.834461 7.0835395 -3.918401 1.3064684 1.3781278 -7.773495 -0.13101879 -6.6961727 1.5257665 -6.701078 -1.3829317 2.525877 -0.51687706 6.375786 0.059687354 -1.9646192 -4.1880517 -3.267204 9.571039 6.681837 -1.9431163 -1.1108164 0.16662712 -1.5716729 -8.31572 -14.868784 -0.6164703 -1.9753126 2.0848045 2.4760702 -7.7747607 -10.807924 -1.7086228 12.066059 5.4248056 3.7414055 -0.044195276 12.108371 0.85616577 -4.680332 -13.388101 1.662106 -2.3132222 -0.42743886 6.4561634	3-dehydro-4-methylzymosterol is a 3-oxo-5alpha- steroid that is zymosterol which has been substituted by a methyl group at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a cholestanoid and a 3-oxo-5alpha-steroid. It derives from a zymosterol.
121232714	6.076779 10.777995 4.3502784 -17.872131 2.2748888 -11.963972 -7.675866 13.378731 -12.219329 8.032182 13.472215 -18.825996 4.3319664 -8.222047 -5.0526834 -10.031418 -1.8918583 14.006409 -21.065428 -2.4110343 -11.964011 -6.0718675 1.6359758 -29.56677 -6.3877344 15.788026 1.105905 21.891396 -14.793159 -13.126575 2.9286313 -12.642887 -4.6130743 13.458519 17.59104 13.146324 -11.936029 31.535004 -5.186972 17.140728 -4.9768066 -20.037575 -2.4352999 -8.1236315 -24.847206 -1.4693 -6.1326213 9.256064 -2.2572992 15.936532 17.859585 9.270006 13.584264 13.324184 11.17358 -17.25905 4.065247 -4.0719805 0.31197459 -7.3258624 -5.594634 -26.04335 2.079691 30.465475 12.833906 2.6161532 0.43557793 -2.6257858 11.035488 -4.914939 -0.72048724 -2.131301 -13.208046 13.863809 -6.3504186 0.6066786 -5.2145033 15.424901 4.734033 5.9422812 -16.19014 -2.7143948 0.12692058 17.183311 6.038237 -0.9911461 8.017914 8.786796 30.09244 -16.312452 5.8972754 14.588379 14.024112 -2.458558 0.71956605 -2.3130338 5.090521 -0.6720262 13.136681 17.029541 12.482369 9.737616 -11.525092 -1.8683263 -22.655493 11.674076 3.511382 1.0322279 7.378403 22.177294 -10.009029 11.187113 -21.281797 -3.6189904 1.1422935 0.21602994 -4.777543 9.900265 14.18395 21.912855 27.267426 8.23905 -13.195366 -1.434101 9.628059 -36.908676 18.427301 27.350344 3.909751 16.166256 28.90792 -17.463036 -9.997776 10.844377 16.883238 -5.9831085 9.209383 8.926086 32.07806 0.67212033 -17.111258 2.1048372 -0.87515247 11.064627 25.609068 -38.031742 -11.596948 24.875265 -20.251036 2.7610145 6.3883877 -0.44975972 -17.320677 7.3036304 -11.81344 7.751687 13.402398 25.364157 36.23482 -3.1912305 -25.841335 5.8681784 -13.139171 -18.90268 17.081984 2.1599572 14.58204 23.309414 -12.909407 17.514013 10.485359 21.151827 -4.8989406 4.2941628 -6.553513 -3.188742 32.044098 12.901527 -30.849545 -31.314915 4.6974754 3.4294407 -11.241899 4.284204 17.028215 11.58032 -5.99696 3.8985474 12.126976 22.430895 5.2084923 31.892866 -5.532044 -2.4927557 -0.57756543 1.1051493 4.79305 18.01754 12.358549 5.137428 -17.222652 -1.5346963 8.071487 9.618314 4.0128393 -17.751719 3.5012558 1.1409725 0.91426396 2.8360286 -11.257838 -2.907647 12.247291 -22.709213 0.55574536 -2.4019532 -15.523708 -5.6262264 22.709177 -7.184302 -8.396322 15.469758 -14.695249 11.857906 -44.72233 6.981691 -12.07538 2.4741488 -16.976866 17.513323 3.5188007 6.1413355 -14.078604 -14.273721 4.181243 2.7354496 29.016613 -0.29985934 -11.262608 0.8444563 -3.6207385 -5.094986 8.653476 -6.262533 6.896887 7.822615 5.573473 -5.019645 -9.725673 18.666737 15.103795 -3.0112665 -3.964511 2.7973776 3.972861 -7.579099 15.400042 -17.354237 -15.448681 -9.022751 5.409794 -14.074314 -1.4311985 -10.280761 14.583332 0.3566078 0.5342939 -14.466396 17.570438 -8.529506 -12.723703 -10.422925 4.0926046 7.302103 3.155109 27.817516 -9.372537 -10.113743 17.46489 -10.402076 -14.313983 -0.7531659 -8.347341 -4.9949255 21.015892 11.885178 4.103661 -5.5563736 15.569783 13.72672 21.2148 7.186178 15.716247 -1.9238834 9.19683 -17.692108 13.169169 -1.6147251 8.816375 12.846697	1-oleoyl-2-isoheptadecanoyl-3-pentadecanoyl-sn-glycerol is a triacylglycerol 50:1 in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, isoheptadecanoyl and pentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 50:1.
5281647	-2.8726392 4.258911 0.17997159 -2.3706264 -0.12059185 -14.951608 -3.2093267 2.714473 6.661024 2.404881 6.587352 -10.890258 -4.4838943 14.590453 9.429633 -0.41799104 9.476927 -3.1327424 -20.967241 8.305472 -5.6331954 -12.433454 -2.8761854 -6.9530616 -0.36903843 0.6564214 0.8854133 9.450232 -1.5653372 -3.2475889 0.34696943 -1.6219599 6.6773825 7.1472216 8.081938 2.4893196 -1.368696 5.6395683 2.7108114 -2.556822 -5.463913 0.9917795 -2.8757467 -7.2386875 2.5044868 -0.3992456 7.1872797 -0.63460124 2.8735466 16.572592 7.12935 -1.3794338 6.2768726 4.200581 3.6430624 3.208627 -9.199239 -0.5591908 -3.5216987 -2.7107263 -1.588574 -5.91304 -1.192415 2.8998199 -3.085793 -2.4135277 3.2654681 5.900256 -2.5320225 1.4363005 4.498032 -1.3858566 -3.319576 2.0179913 -2.1990557 -8.19641 -11.774636 15.377644 7.769243 7.176001 -1.1668688 -7.779678 -2.5182662 0.79524165 2.9906993 -0.9828159 2.6596112 -1.3626791 11.524159 -5.46367 -0.38944152 -6.3716784 -1.6400919 0.2843035 2.066086 -0.40908074 4.880244 2.811619 -4.95428 -0.88852817 3.6903548 -8.413995 -13.153395 -0.8376323 9.62183 2.7456696 0.05969362 -1.0596526 3.5951385 -3.2695174 -7.8669944 2.4136589 1.1878449 -0.6180968 12.955918 -8.6858015 -2.0067172 -1.2597342 7.0025373 11.546768 8.932898 1.9223659 -10.86399 -4.6110797 8.780234 -12.3005085 10.0187645 7.5607567 -11.374344 5.4357433 1.6463426 3.4763377 -11.214379 4.9044814 19.474268 7.604767 0.7039462 -5.540987 9.236771 13.468503 -6.6386123 -3.1698394 0.34275264 7.6568065 17.40819 -7.127466 -4.407634 6.153619 -11.287044 0.5482145 11.6696615 -0.9649961 -18.362013 4.3858576 -4.8271146 5.033993 13.621581 4.9008155 5.4549994 -9.438438 -8.971963 1.672834 -3.4061902 -4.972186 11.340399 -4.5458837 21.644608 6.6887517 -5.154851 -5.2803087 1.7550848 7.2681794 9.435566 -4.3129697 -0.321728 1.1632218 7.6255126 4.8420987 -3.7524698 5.171703 -0.9762211 -2.6426187 -13.331539 -3.8129368 3.6238856 -4.920065 -2.501567 -0.20336312 0.92177874 1.0841904 7.476276 1.9414883 0.8513373 4.2349234 -7.653325 3.1790648 4.180729 -2.1020696 -2.258238 -1.839166 2.8368742 -8.01316 4.2530637 7.977105 -0.1833454 -1.8996034 -2.2951703 -2.5070057 4.282482 4.6037917 -1.2377455 5.176511 -3.7149184 -2.2064614 1.0871904 3.790653 -1.1845119 5.2665896 -0.15107523 -6.9418154 0.6261414 -8.442355 -4.2168007 1.7493637 -6.023535 -6.8572454 3.2281299 -2.62018 4.070639 -4.811622 5.903355 8.468945 3.8248672 0.57533467 -6.4011974 -0.7389079 2.5480661 1.6624278 -5.2643967 -5.7288837 -0.39866614 -8.463727 -6.946722 -0.42538875 6.907697 0.2776695 2.5872447 -2.6680636 -2.8882222 0.38979068 3.2003171 7.2062473 0.3470586 3.903327 -0.17981249 2.469057 2.4215589 -12.343863 -0.9462126 -4.6398478 -2.4658175 -8.064357 -2.8966107 5.149808 -6.9683003 -0.4196694 2.9527264 1.9517941 4.5257206 5.3753905 5.264305 -2.7648077 -0.5973563 11.045305 14.159572 5.02383 4.6618295 2.8087544 4.7699404 0.45434195 -8.590532 -6.843944 -4.018323 4.597483 9.384627 -9.235802 -0.51741636 -1.8864728 12.143177 4.4522142 1.0435652 -1.6846921 13.307055 -1.4894296 3.6711738 -9.677479 3.2638893 -4.553907 6.0805264 4.2571115	Mangiferin is a C-glycosyl compound consisting of 1,3,6,7-tetrahydroxyxanthen-9-one having a beta-D-glucosyl residue at the 6-position. It has a role as a hypoglycemic agent, an antioxidant, an anti-inflammatory agent and a plant metabolite. It is a C-glycosyl compound and a member of xanthones. It derives from a xanthone.
128057	-0.5798778 2.8760467 -0.756166 -1.1833774 -1.470974 -3.9783127 -1.4194739 1.0327275 -1.2100377 0.5734916 1.7055416 -3.8586798 -0.6172529 0.29969746 -1.4720838 -0.2797725 -0.39016974 -0.96863616 -5.047656 2.9303381 -3.8967752 -3.066405 -0.65536386 -2.7713275 -1.8952105 1.4549336 0.58428127 0.8651371 -0.6241752 -2.693564 -0.033196837 -1.0451902 0.68388647 3.3667638 1.4959071 1.7722675 -0.28814018 2.0519357 -1.0901937 2.5637438 -2.2082787 0.12922257 -0.6012013 -0.76589113 -3.1465874 0.77209145 -0.16213298 0.7870199 -1.5137801 1.7000442 2.5045476 1.6236277 0.024434596 1.0523908 1.2880261 0.8546556 1.6675855 0.576287 -0.44450468 -2.1282248 -0.11202153 -2.8440154 2.8144941 3.2831936 -1.7792891 1.1578286 2.3537374 1.217523 -0.5878312 1.0904021 0.67309594 2.9195383 -2.3290384 -0.238941 -1.87436 -0.78318375 -0.6485489 0.89267087 0.8294343 2.061224 -1.8380828 -1.6615384 -0.08738285 1.8894396 1.6821338 -3.3689308 0.47030917 2.361792 3.5539246 0.30019957 -1.3725324 -2.2083404 -0.25810158 1.5018238 -0.21542916 2.342369 0.59403414 -0.5060562 -2.1718698 0.75921345 2.6519551 0.37860623 -1.1298862 -1.9561831 -0.42304257 -1.4594731 -1.6858342 2.433714 -1.1337379 0.81388205 -0.87026566 -1.8896555 -1.7494844 -0.19995087 0.6863532 -1.3308796 -0.36948758 1.9655395 1.3332419 1.9620516 0.7378481 0.18669957 -3.6203272 -0.27607805 -0.09883001 -0.7282116 3.4155405 3.995714 -1.3776399 -0.29249173 3.2187352 1.0928545 -2.6404588 1.5948392 3.5845256 -0.5700473 -0.9597476 -0.042242453 4.6887403 -1.0580895 -0.5706417 0.20784354 0.5733849 2.3159606 4.41066 -4.695961 -1.575149 2.4420173 -1.0589273 0.6849779 0.40374464 -1.1036434 -2.7730842 1.59731 0.33715716 1.0912794 3.4526818 2.5273945 1.9206666 -0.9540284 -1.8562293 -0.24408495 -0.6151781 -1.7801566 -0.30225217 -2.126227 5.055533 0.40920082 -0.83161706 0.69412416 -1.0639392 1.9758795 2.3154447 -0.12604876 -0.23349929 -0.7170712 5.72743 2.7312396 -2.550088 -3.6304672 1.277868 -0.96494573 -3.2974708 0.54705656 3.2756398 1.6454358 -1.2532383 -0.37112814 3.000736 1.9465564 3.3561072 2.71686 0.9745755 -2.815364 0.2254344 0.6068388 1.638183 1.0461063 -0.29911718 -0.82991993 -1.4938129 0.8791028 1.0897049 0.61444676 0.8252725 -0.4827171 0.24929784 0.066672035 2.11477 0.9801598 1.6333295 0.25181603 0.343894 1.3444924 1.6874667 1.6841226 -2.694423 0.4196055 1.720993 -0.7459619 -0.564366 0.20652841 -1.430168 1.0776098 -4.6030445 -0.2791231 -2.4580014 1.3147144 -2.0906062 2.4398146 0.85839176 3.424951 -1.7186743 -0.8674315 1.3815281 0.07802248 1.1302413 0.5848387 -1.329551 -1.2566421 -0.056581378 0.031015307 0.09130338 0.8584255 1.5549856 -1.2415199 -0.9555198 -0.5004394 -2.3269775 0.218992 2.7262573 1.5465939 0.11789042 2.2073393 -1.4544756 0.11406688 1.8582134 -2.039266 0.48542655 0.8119558 0.15790729 -1.6402365 -0.12886326 -0.08104658 0.48820853 -0.071077764 2.3390708 -0.2407306 2.1963584 -2.1362007 0.29616365 0.17412433 -0.32467124 0.38639617 4.1729755 0.9425489 -0.8146303 -1.6164416 -0.7070044 -0.9217517 -1.6645035 -0.12997608 0.0943995 1.009053 3.2653637 -0.70813787 -0.5466235 0.55840766 1.3572587 0.3499129 3.716361 -1.615796 2.7538552 -3.026012 -0.9561278 -3.7281573 -0.6631351 1.2270108 1.9415638 1.6724261	4-fluoro-L-threonine is a fluoroamino acid, a non-proteinogenic L-alpha-amino acid and a L-threonine derivative. It is a tautomer of a 4-fluoro-L-threonine zwitterion.
21158450	1.9934944 1.8947463 2.3085792 -3.6699355 -4.1667695 -5.255445 -0.21289653 2.7764573 -1.7849003 3.0744507 3.6243699 -1.88686 1.1371772 -3.1183305 -1.4264507 -4.4936266 0.6772049 -0.29630035 -2.1980522 1.2709643 -3.919526 -4.741529 -2.8042843 -5.512493 -2.064126 2.3941612 3.5191655 4.8909416 -2.3403642 -4.754537 -4.156883 -4.83216 1.2703484 3.2309105 2.7282596 1.7977102 -0.06233769 3.8542273 1.1058058 7.3012843 -2.521906 -0.8318969 1.3840798 -0.65228343 -3.0299158 2.506943 -0.12028205 -0.39722508 -3.1473753 -0.5031773 5.5537543 -0.16153166 2.6433134 4.673098 2.934421 0.8424155 1.278063 -1.6404612 -0.9682261 -0.37720016 1.5886265 -1.5100045 -0.7981766 1.4827616 -1.5513326 1.5979748 2.5557024 0.19337684 3.657278 -2.2037835 3.3059719 3.8554308 -5.170984 -2.0561178 -4.25511 -2.7839718 -3.9443338 -0.67512757 -0.07164313 1.2182167 -2.53362 -5.3145614 -2.0803998 0.47618562 2.2173145 -1.2157843 -3.085353 3.7626023 -0.459525 0.98534936 -0.75297475 2.6126459 0.23438378 2.9867218 -2.6652193 0.7346851 2.4221494 -1.9621332 -2.0353673 -0.7004394 2.8598192 -1.8734317 -2.4298933 -3.2324347 -3.8957396 -0.15803258 -1.2766957 -2.939004 1.4236914 2.7764094 -0.8648336 -0.05156666 -4.109039 0.01687114 1.4084455 0.3767938 1.5175937 0.23057318 1.7995951 2.4147887 4.1726894 -2.6006548 -0.69488275 -2.0990484 0.2450801 -3.7487743 4.0443826 3.873783 0.09056011 1.1348004 2.8293235 -1.6398838 -4.050774 2.1098852 2.4373376 1.60468 0.81938356 -1.3020302 7.678934 0.92676264 0.086156525 0.2061376 -0.49920982 5.0746517 4.569316 -6.570476 -0.3580365 2.9786305 0.7913157 0.8172249 -0.88776284 0.5780531 -3.8041239 -1.6911873 1.3017818 0.26112223 3.9017143 2.0082238 4.1760473 -0.88315326 -7.602516 2.5585575 0.33473969 -3.4404857 1.399251 -5.262854 3.243232 3.7627637 -4.3088584 2.110074 0.0008235723 2.4227781 0.835947 1.6044358 0.20680887 -1.1985519 3.8385324 3.4580386 0.5600667 -4.1501393 4.37628 -0.98823464 -4.053754 1.2582116 0.6803486 -0.8963344 -4.581717 2.1683025 0.35614035 2.6441398 4.654854 5.6093426 1.5184997 0.1519982 -4.1119046 1.1897988 4.08406 1.4353225 0.21310501 -1.5269933 -5.1913524 -0.20446411 1.8921697 4.9564877 -1.4451072 -2.3665855 3.124321 1.2363722 2.6644084 2.5502734 -1.4540827 0.23706135 0.7411554 -1.7593946 4.8475647 -2.3806357 -4.276903 -3.7391272 3.1513755 1.7148118 1.2197225 3.3254225 -4.644658 2.8645341 -5.9627304 0.7406014 1.3767974 2.3297172 -2.9323604 0.20962268 0.31899172 2.1556058 -3.592608 -2.3216424 1.7947618 -0.37487248 3.330888 -2.9352202 -1.4978081 -0.28870577 2.9187205 0.37378666 -1.9756386 -1.5802233 1.9060949 -2.4952402 0.43357486 2.6023672 -2.1814365 0.4266383 4.692293 1.2253848 -1.6512733 1.0018886 -0.8518107 0.22600687 4.416184 -2.1867106 0.27503055 -3.5549922 1.859017 -4.8441367 0.6862857 -1.3585902 -0.71484435 2.1639414 0.61609244 0.12357992 3.2526147 -3.0421276 -2.1622953 1.8077693 6.6678934 5.5260196 1.5086848 1.551381 1.831277 -0.8871453 -3.0680115 -1.0009232 -3.6152928 1.9852841 -1.6040806 -3.014007 1.855556 -0.27353713 1.0072441 -0.9800214 1.3276869 0.36684665 8.3784685 1.4117928 1.7462204 -1.1159408 -0.1238078 -3.2836838 0.23069492 0.8251397 5.554212 2.2425523	But-1-ene-1,2,4-tricarboxylate is tricarboxylate anion of but-1-ene-1,2,4-tricarboxylic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a but-1-ene-1,2,4-tricarboxylic acid.
135956782	-3.9809735 3.9859533 -1.6387398 -0.60426277 0.3331912 -6.8009315 -6.4450397 0.31279945 1.7420018 1.1507233 7.339554 -10.1115885 0.9688513 14.761715 4.9787292 -0.47594103 3.4486275 -0.18518063 -14.242194 5.518712 -2.4187636 -3.2074587 -0.8785777 -5.506586 -3.3260887 -1.0851991 -2.9488692 8.67509 -1.2855408 -2.42185 2.9391854 -0.8627579 4.876519 6.432661 3.940442 5.4378552 -1.4637822 2.5717182 2.4077806 -4.288205 1.1054997 2.4959118 -3.251852 -7.6042395 0.42604265 -5.922185 4.7217045 -3.8694062 4.4750156 3.8488421 4.5632463 -3.8774648 2.8605063 5.171588 -0.054159127 -0.8160804 -1.2505153 -4.948502 -5.0781393 -4.0612583 -4.800721 -0.029523283 -1.9467883 5.3245587 -0.8989331 -3.3478837 0.4653754 2.7030635 -0.2224699 4.6318226 2.233238 -0.9684073 -4.3389316 -0.073204175 -2.386506 -0.79379225 -6.4074473 10.790992 7.371705 8.0279255 -1.357004 -5.954302 0.8373547 2.3603494 0.4003108 0.08164678 -0.70356256 -1.6682372 9.110389 -4.280253 -4.6114364 -3.1132934 2.3265638 -0.98119056 1.4926486 2.7939959 2.359039 -0.9247358 -0.4450578 -0.40777826 0.53163016 -6.0987053 -7.2995934 -2.4965622 2.756593 2.674021 4.489588 -5.7661014 2.4607244 2.6186059 -4.86237 -2.6382883 -6.339704 -3.2597625 8.861668 -2.5836685 3.2405832 0.07065455 3.5679464 4.9055395 6.132295 -0.75877523 -7.366282 -0.5312934 7.6922946 -7.4727273 9.9215975 2.813999 -4.422486 4.692632 5.016276 0.85363287 -9.592651 4.1324205 11.809418 3.105849 0.7458078 0.5022308 6.383104 7.867932 -2.891575 -3.9211395 -2.3561778 4.426613 8.467618 -5.119099 -2.504248 3.7414238 -7.363311 2.2107 7.2418413 -0.28061435 -15.585748 1.1560233 -3.3287494 3.3271239 8.842783 1.09736 3.4774177 -7.910532 -4.5107765 -0.39155012 -5.949782 -3.8791554 8.6998205 -6.178427 10.178835 7.3682137 -1.4467189 -1.9062669 1.8259423 -0.25876725 6.136841 -3.3119323 4.498542 -2.3919337 4.745633 2.4633262 -1.626241 1.1264536 2.5256798 -1.654005 -2.0074928 -5.008893 7.799477 -3.917152 -4.6229544 3.300921 2.7989147 -0.12197758 5.9354296 -0.74755734 0.61055154 -1.6126032 -4.4546237 1.1647944 -0.027854681 -5.1504235 -0.29473013 -2.6468973 2.7902193 -5.193477 4.5056705 3.2934303 1.4297389 1.4122144 -0.7783211 -3.007682 5.5301228 2.937348 -2.5659785 7.2118526 2.4277937 2.8113701 4.909914 2.789024 1.1205335 7.6630425 -1.0225363 -1.5046434 3.0640996 -12.726024 -5.8909645 1.1295907 -8.625322 -4.284911 6.803325 -6.566492 0.57866675 -5.7063336 0.69698775 8.783553 -1.2454501 -3.2451916 -1.2165287 2.0846786 1.585881 -0.9444926 2.594866 0.014394816 2.2168527 -5.7560387 -2.5492365 -1.0523751 0.5052651 -1.5241905 4.3640995 -1.1397154 0.28355688 1.3387142 1.0526465 2.9253628 5.302265 1.6689105 -2.554725 1.2071316 1.0945154 -8.072512 1.0974026 -5.2079177 -1.7274177 -5.4659705 -5.313108 5.606213 -4.378647 1.1219152 -1.8013959 2.5614464 -0.5832486 3.992152 1.3704875 -0.8104222 2.3403928 5.062685 9.324276 -3.3375025 5.5567093 2.7741194 2.6546082 -1.6832677 -7.0034657 -6.0000744 -6.8644333 5.3332705 5.776422 -4.6209574 4.413618 0.6744976 4.0026374 -4.263495 1.3147376 0.043848168 8.023371 -3.9423442 1.4123417 -4.5451283 -1.1602008 0.12191229 -0.7486246 4.2891517	6-hydroxytrimethoprim is an aminopyrimidine, the structure of which is that of trimethoprim (pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge) carrying a 6-hydroxy substituent. It is an aminopyrimidine and a hydroxypyrimidine. It derives from a trimethoprim.
44263320	6.1540403 6.3421774 -3.4627967 -4.0938077 -5.4297013 -6.208574 -5.4060035 -0.5339484 -1.2345477 8.323018 7.3938236 -10.2708435 -1.6898016 12.889893 1.3431652 0.87516844 9.265355 -3.0629241 -9.713965 6.150995 -9.51191 -8.586355 -9.316588 -3.461171 -10.556988 3.320807 1.581037 19.362333 -1.0096936 -5.944453 2.2923355 1.1688701 -3.462829 7.7428937 14.840497 2.3152087 -2.1112878 4.1363797 -6.8394275 1.7619139 -5.4690104 -1.3976119 10.977405 -1.5439916 -4.7918615 -3.4771602 4.399599 -1.180934 -1.322557 6.715862 6.451517 -2.8953197 5.143958 0.05475594 2.100589 5.263664 1.7947695 5.975864 -0.8693536 -1.622334 3.6008406 -10.035979 -1.6530643 12.434865 -2.73948 -0.8238819 4.052887 4.5810933 3.1584737 -6.501259 -4.1689453 4.0071545 -7.465265 -1.7054524 4.2144604 -5.3880568 -3.475628 13.285221 5.422945 5.703227 -4.7907343 -1.5410709 -1.3399042 9.280502 4.428977 -7.8756585 4.702457 -5.1720395 16.685097 -6.651366 3.466929 -1.8275998 -2.506968 0.5800432 -3.0541859 6.8382416 -2.4940798 2.4123852 -4.3500004 -0.66520804 2.5619912 -9.099392 -8.7591 0.11137194 4.3080163 5.138207 -9.032334 -5.4137197 -4.765077 8.940302 -9.92205 1.5284296 0.72759587 -0.6411702 5.821986 -6.3068557 -1.8948104 1.1592875 6.775583 10.40741 4.8682547 5.059244 -3.9723556 -1.4057896 6.7987995 -14.02599 11.4924345 7.2218447 -5.683517 7.126668 7.7862425 -0.06202899 -12.366518 1.924313 8.364791 1.669215 5.359076 4.6665645 11.795831 6.9782825 -8.1940775 0.9553659 0.28340015 7.3883705 1.1030293 -7.8544083 -7.2647843 6.820105 -5.764637 -0.74627066 -4.7834415 -3.549421 -9.546257 4.9230566 4.786013 -4.511891 5.1055374 5.4906063 8.429609 -4.1462026 -7.187693 3.6266608 -6.5482435 -6.559454 -10.749637 -2.1351206 7.9438357 3.0483577 -3.7228146 -2.5305758 -2.356016 7.0764 0.09272824 2.1741064 -4.361209 -4.8386326 0.6809468 9.572919 -5.933585 -1.7824842 -0.87247324 6.0294113 -7.2150364 0.22162275 6.586612 1.3194168 -1.9106477 0.706022 3.1923513 6.0560308 7.6735606 9.148055 6.0611224 -8.327351 2.1304007 2.276682 7.62659 1.5599061 3.7588727 4.5342464 3.7375689 1.3300285 7.309437 8.220433 4.6532903 4.82401 4.168662 -1.5336221 1.904977 5.17882 0.65231323 -2.7508285 -5.579662 -7.0481133 1.4105141 2.093626 1.6438279 -4.391501 -0.08907101 0.8927875 4.439319 -4.943475 -5.134601 1.5003841 -2.4893165 -6.449863 -4.3911963 1.1647555 -2.7619479 7.1384926 0.4357183 -1.4192476 4.0255413 -2.3971736 4.793549 1.9103003 5.161149 -0.050370015 -0.3454332 -8.955006 -8.756444 -1.1989808 -2.9064116 1.7737126 -3.9617066 1.470637 -1.6097095 5.1290593 -3.996013 -3.784398 4.301948 1.5355712 -1.2668906 4.0000887 -0.4008912 6.224848 6.4086423 -3.783477 -0.3024055 2.9370704 -6.260005 1.2240419 -5.366951 0.5131202 -4.3945694 -1.8717273 3.8932307 -2.1603987 7.25263 -0.18616533 -2.1576152 -4.122341 -4.5982175 7.4000516 8.465985 -0.31768265 -0.18650961 -0.55477536 -0.914879 -8.736214 -12.932722 -2.4140246 -1.1619673 1.7979331 3.2741349 -7.330441 -11.919831 -2.1967852 11.219695 4.961683 4.001677 -0.26773855 13.264361 -1.1655461 -4.864271 -14.188242 0.5599775 -2.832418 0.7804668 6.237387	4alpha-formyl-5alpha-cholest-8-en-3beta-ol is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional formyl substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol, a cholestanoid and a 4alpha-formyl steroid. It is a tautomer of a 4alpha-formyl-5alpha-cholest-7-en-3beta-ol.
70680346	8.515892 20.068615 6.8654118 -8.163877 4.430665 -24.455198 -3.068435 17.10418 5.484438 14.122303 17.626886 -13.098112 -0.97637105 5.3595657 5.021895 -12.822645 5.76687 -1.8391509 -29.985746 13.459432 -22.629948 -18.543858 -20.784147 -16.610165 -16.979752 7.9956145 5.8148365 16.296278 -8.478653 -17.465605 -3.391469 -3.8340652 2.505465 17.272242 18.599924 7.3567963 4.6920815 19.115267 0.8879728 7.161064 -14.580418 0.1527772 -2.9652662 -7.33919 -17.928825 2.4633436 8.395316 -0.48492187 -6.481681 6.437078 24.02549 -2.3158464 13.845506 11.584849 19.443783 -4.377831 3.472359 -3.38858 -9.88531 -10.806435 6.4218435 -10.566448 9.0185995 12.311938 -4.5276995 0.11221483 8.087919 1.2094069 6.310198 1.4162768 1.0235108 9.358486 -21.450916 5.924213 -3.855668 1.2648325 -19.846441 4.710115 5.8818135 6.64134 -8.058526 -12.885059 -2.5810826 7.390573 2.797484 -2.807433 11.720189 10.331202 13.507159 -7.3470535 -4.394348 0.7896874 4.5657444 4.8440065 -9.049356 0.7841285 16.527592 -3.1621583 4.480644 2.2504916 9.560221 8.15948 -10.784271 -2.116361 -3.6258996 -4.043714 1.0485946 -4.375026 7.0628285 22.523407 -18.818653 -5.0304046 -12.538763 -1.6264294 14.342136 0.70600605 -1.201551 -0.84801483 12.774624 12.867539 19.374718 -4.5166397 -24.771416 -1.6253896 11.1809845 -22.55008 29.247824 15.7698965 -0.9159443 20.866861 13.692966 -0.7972573 -18.038162 18.914476 23.876196 1.6549237 8.200855 -1.3609196 28.201702 15.227572 -0.3578002 -5.802352 4.5857005 17.99009 27.221718 -21.675056 -4.14986 26.304462 -20.924072 3.7178302 14.461557 1.9967244 -23.360216 -0.060662888 -4.6672854 3.9187648 18.806507 19.84917 22.343817 -11.041104 -15.875723 2.545398 -20.73345 -10.347709 9.079961 -14.9581585 27.658047 12.286584 -20.137133 -0.5247682 6.5790334 10.673281 11.131954 -6.4202185 2.0991206 -7.430335 23.638111 10.756305 2.1785154 -6.2921014 3.6337962 -0.8059761 -6.983152 -1.3835253 11.237834 0.110561274 -4.3841047 -1.7388939 2.7620351 -0.085109025 16.52174 13.587138 2.09796 -3.2189183 -9.593515 4.3008957 3.973565 -2.9096384 -3.1097293 -2.691684 -10.675803 -11.281082 12.44846 19.558823 1.6233327 3.110119 3.8009214 -1.5746 14.128383 15.260984 1.8679773 3.5863943 0.3194291 4.206435 1.6017563 10.212407 -6.4858303 7.1970162 13.39369 1.3220522 -1.2977762 -8.529142 -10.159885 8.000324 -17.9246 -10.573749 -1.8572829 0.73050654 0.29236704 -2.8067336 -1.4431627 13.690174 -7.5595264 -7.150976 2.3514328 2.7635844 18.360594 -5.6438694 -1.179566 -3.9992297 10.235882 -0.33083522 -2.2413754 -8.298652 11.996127 -2.9959044 3.7403622 -5.1104383 -4.1298823 -0.80633116 15.155563 8.0805235 6.9943824 0.1530039 -3.1486824 9.0794325 5.8966174 -19.663591 -4.0968914 -5.1893954 -0.24586102 -9.360296 -2.3756723 -3.3227925 6.2211084 -3.4461782 5.5466332 4.69793 10.974507 -7.2121096 -0.8732468 7.7543135 17.85539 1.424101 23.044748 3.1275067 1.3268398 -12.761792 -1.0439668 3.1546855 2.475279 -7.7211256 -9.949297 -1.2396328 14.611076 -9.538443 0.001825735 -7.7656403 7.841639 -5.3642488 19.872452 0.26254857 15.1011095 -7.1533933 3.771037 -17.205393 -3.5153792 9.588816 8.589599 7.2371564	4-carboxylato-2-thioxobutanoyl-CoA(5-) is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of 4-carboxy-2-thioxobutanoyl-CoA It is a conjugate base of a 4-carboxy-2-thioxobutanoyl-CoA. It is a tautomer of a (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-).
9805	1.2883064 3.7746556 -5.251992 0.48154545 3.0744994 -1.638792 -8.211815 -0.07038122 0.032372445 -0.7877426 0.9861519 -2.0608642 -3.7616355 9.166999 -3.8684163 -2.5851693 7.6280885 -2.5165005 -8.159036 5.7305603 -7.0135837 -3.4451354 1.2299236 -2.4685051 -3.6785765 -1.2696354 3.8146946 0.60118484 6.48693 2.5493503 -0.5074149 2.8685699 3.7318962 6.6163816 -1.3580037 -0.17206721 10.547653 0.54697436 -2.3075197 -5.275024 -2.4225047 0.45817292 1.0261191 -7.806089 -3.3564224 -3.7895935 0.26740748 -5.1083355 2.7588854 -0.33148497 2.4302778 5.258324 1.8669144 3.0958848 -5.056429 4.993338 2.8450475 -7.5990214 -2.1110446 -3.298781 4.944663 1.5917008 -0.6789862 -1.0779139 1.6560953 0.2634832 3.5738893 1.9716531 3.3997939 4.334569 -1.7696849 2.324881 -0.41808048 -1.257915 -3.221055 -3.924976 5.3467946 5.100753 10.949826 0.97667253 5.674152 -3.197844 -2.9703062 -2.1933932 3.3189569 -4.2031693 0.85338145 2.0383282 9.982458 -1.8982916 -7.8244243 -7.6436706 2.5131512 -3.578725 -2.0722914 2.0326319 4.8417244 -2.2135198 -3.2010028 5.4127374 6.192828 -6.148124 -1.7499771 -3.4816344 -1.7120056 7.213208 3.2065914 4.533889 -1.4465766 1.0396569 -3.8294067 3.6611688 1.6328071 -2.3235314 -1.8211844 -6.4989266 -2.6248999 1.654085 -1.0303581 2.4157913 7.104486 -7.307169 -5.6661835 -1.1253932 0.2654885 -1.773765 7.2345705 2.1242025 -1.0814106 2.7716026 7.1079655 -2.7167976 -8.894975 3.8042514 11.227109 4.5262218 0.24869129 -2.4394727 0.5612748 3.58307 -0.17689075 2.5973535 -0.30781996 4.374201 3.0798602 -10.52142 -4.247135 2.173782 -4.6756077 1.5893726 0.27255797 -4.1672297 -3.399975 4.7895913 -4.300504 -2.7443702 9.708283 5.659091 -1.9149945 -4.5435505 -0.41345814 -1.9387168 0.6660936 -1.8301113 -0.7656741 -3.5916603 6.93506 -3.8918388 -0.96303356 -0.38918304 -1.9309167 -2.360931 11.473018 -1.7526063 6.271724 -5.7422223 4.740587 -3.455365 -0.24068294 3.7786727 8.024669 2.1965654 -1.5928053 -4.09854 8.163512 0.64330196 -7.06291 2.5336778 5.4949875 3.3944497 7.52191 1.3488703 -1.9247817 -5.799231 -0.60881513 -5.375949 1.9154792 -2.732984 -2.759699 5.0290375 2.9019165 0.35026038 -0.9898965 0.4313233 -3.4018526 1.4596063 -4.6349525 -1.45348 5.070389 1.5341407 -5.0541654 7.483748 4.312807 3.241247 8.51811 0.75150853 -4.003673 0.9854342 -8.763712 -0.04425569 3.920461 -5.1958113 -6.116455 -1.2247038 -3.462034 -2.0261679 3.928554 -1.5236328 5.347735 -2.6141973 3.7359 9.372016 2.1183507 -4.9577928 0.051869452 5.255352 -1.2387439 4.9766483 2.7482924 -0.07330148 1.4036704 -1.1391819 -4.989058 8.952804 1.4485381 -1.7027771 6.18155 4.904498 -4.6972117 -2.0878057 0.37995842 4.5668707 5.25204 -1.3437057 -6.8522496 0.21350479 4.7414627 -5.174374 6.3034744 -5.2872906 -4.87305 -1.0037963 0.84470654 4.97739 -5.5311904 -3.1102123 0.8144471 -1.4250494 -1.7254308 -1.0384794 6.167433 2.1224358 5.2339606 3.3559935 8.640769 -2.4327924 0.178677 2.1473281 -0.26988435 -0.31716678 -5.8446045 2.316632 -4.183265 3.7643914 0.48352322 0.39624584 -1.6596178 -3.9121614 -2.3325293 -1.2079197 1.8367202 2.2579272 6.4788356 -0.23288679 2.3611994 -8.748087 3.881875 6.309971 1.1899827 5.755684	Hexafluorobenzene is a member of the class of fluorobenzenes that is benzene in which all six hydrogen atom have been replaced by fluorine. It is a member of fluorobenzenes and a fluorocarbon.
16731813	-2.4485087 6.371915 0.9709483 -1.3193423 -0.6049544 -13.677306 2.5226078 1.8630602 5.743269 2.658251 2.8991694 -4.451458 -4.010008 3.363439 1.3868496 -1.225175 2.6193626 -4.834835 -15.299367 9.104303 -6.6278524 -10.327636 -8.070241 -4.4971094 -6.473869 0.123262614 2.158137 5.75473 -0.287713 -4.493885 1.4085597 -1.5031121 1.8989732 6.7918386 10.2263 2.8226917 -1.637375 6.671663 0.82515264 0.7759039 -5.843887 4.237179 -3.032194 -1.9397914 -5.5749655 -0.6283964 1.2153547 3.18425 -0.9409688 10.620236 7.496719 -1.3193476 5.4329863 2.8616176 10.275037 -1.1467992 -0.94467723 5.3396015 -3.3679276 -4.0057855 2.2016962 -5.4280868 4.211926 7.197696 -5.380718 2.8845122 4.230502 1.9355862 2.1612244 -2.3949287 0.6485489 5.0794377 -10.30603 2.4785392 -1.2804306 -2.5799038 -12.062711 6.0224757 0.122874156 3.5666528 -6.348919 -4.3982635 -3.9279125 2.3578146 2.4365938 -3.5709374 4.8599463 3.0742717 7.7970133 -1.8058485 -2.444147 -0.7146895 0.7582903 4.1078124 -3.081103 -0.5049954 7.258948 0.013420783 0.27305686 -1.590512 7.4383254 1.1308613 -8.66545 -2.2874758 2.0163891 -0.41803062 -2.5514648 0.19007772 1.0445315 5.3732424 -6.031394 -0.5565032 -1.1127954 -0.12052159 7.0793934 -4.989751 -1.6149257 3.8487554 5.2886105 5.4858203 5.3669257 2.3712637 -9.402795 -1.4645505 4.3345137 -10.546002 12.825331 7.624275 -6.663789 5.6493254 2.960599 3.9523623 -10.485505 11.406982 13.362857 1.4504199 3.6358595 -1.7448823 14.107863 7.969751 -3.8509626 -0.43428195 0.39076382 4.675303 15.204242 -9.540934 -4.5686927 11.832196 -8.608645 1.4743837 5.6367292 1.3911136 -9.737307 3.0617888 1.1865534 3.2959166 12.058971 7.646406 13.047228 -3.9230404 -11.215778 0.75203425 -8.016236 -2.189683 2.486031 -4.068295 17.833517 5.582447 -8.7511635 -0.21776462 5.0650754 8.376427 6.3588805 -0.92285705 -2.338284 -2.3131113 12.89537 9.142786 -2.2356308 -3.2610981 -3.649482 0.045295022 -6.6643057 1.4170156 3.6853821 0.20500994 0.5417123 -3.3398366 2.579524 -0.011786282 6.3962784 5.0660944 4.2244167 -0.12690128 0.005644515 3.582082 3.4694889 1.0098145 -0.2772079 0.4231462 -3.5150096 -1.2875787 5.089281 8.966731 2.9480312 0.8008977 0.8736553 0.8782731 2.1716018 6.312453 1.9607061 -2.4059498 -4.532683 -1.3083335 -1.3334593 4.8238797 -3.5302973 1.3045304 6.3403835 -1.5396392 -3.36515 0.18848586 -2.9725037 6.6104975 -4.514763 -5.0083513 -6.059667 3.9638476 -0.41108194 4.102592 0.17061336 3.9595068 -2.1507354 0.4559895 -1.0148851 0.13201027 5.8501925 -1.4515492 -8.447073 -3.3984783 -0.8691805 1.6815082 0.24676535 -2.7020762 5.7363043 -0.6211282 -1.193229 -4.1344914 -2.1374109 -1.7662969 3.741592 2.1039743 -2.466634 2.9714026 1.3706301 4.0769305 0.50000376 -8.702643 -1.8963581 3.5218787 -3.1584194 -4.058335 0.81244946 -1.3602843 2.3624957 -2.0556161 5.229723 2.2097585 5.313985 -4.2344184 0.6814928 0.6328141 2.8946857 -0.8700788 10.291786 7.7867255 -2.3392158 -6.142014 2.6042 3.2520156 -0.5311967 -1.817662 0.038060635 1.4350173 6.2167106 -6.1317697 -1.4885234 -2.0066829 5.9456787 0.36802906 5.9136577 -6.4350147 9.836412 -4.528102 0.8930397 -10.148033 -4.2368884 -0.38951147 6.2523713 3.5453675	N-acetyl-alpha-D-muramic acid 1-phosphate is a member of the class of muramic acids that is N-acetyl-alpha-D-muramic acid in which the anomeric hydroxy hydrogen has been replaced by a phospho group. It is a member of muramic acids and a carbohydrate phosphate. It derives from a N-acetyl-alpha-D-muramic acid. It is a conjugate acid of a N-acetyl-alpha-D-muramate 1-phosphate(3-).
5282857	2.501169 5.5453615 1.0402005 -5.217198 -1.0542408 -6.207004 -2.8731415 3.0893302 -6.1270046 5.3427715 7.2630186 -6.9699426 2.8945048 1.6252264 1.0926387 -3.4258692 2.411509 4.783054 -10.129784 2.404118 -3.806465 -2.9865408 -0.49608457 -10.32571 -3.9709785 6.750766 2.2445776 11.449025 -5.804687 -5.375313 -1.3274906 -4.6301246 -1.6442307 5.8528013 8.760999 6.655272 -2.3352113 9.610822 -1.4475037 6.244171 -0.37106127 -6.860975 -0.5057337 -1.4910218 -8.957208 0.96578825 -1.1134998 1.8132876 -1.810797 4.259867 5.9502463 4.033047 5.687369 5.486779 3.066775 -4.895265 -0.5195317 0.37452167 1.1200905 -4.3383355 -0.20104724 -9.28702 -0.2697009 10.61435 3.1483812 -0.69746804 1.0109764 -0.013020113 4.538501 -6.0583844 3.2149696 0.016875405 -5.2015915 3.461156 -1.0132565 1.3454181 -4.1343346 6.7702546 2.3004143 2.1136773 -4.748245 -1.551079 1.4111817 8.001141 1.7906935 -1.4341111 -0.32269526 1.4149424 9.373083 -5.956705 2.3365836 3.8606868 6.5388265 -1.4452506 -0.67643726 0.0020486116 0.31309372 -0.06459245 2.6170037 3.515495 3.937543 1.8925176 -5.4685774 -2.0923228 -6.2641497 5.0721827 -1.2237598 0.7434891 3.952648 7.95964 -5.7375736 1.8977786 -9.718305 -3.3902442 -0.78993726 1.1069887 -4.076874 4.488748 4.9363775 8.857366 10.941079 2.2656684 -1.3692136 0.47514722 5.7661657 -15.295112 7.2772007 10.797009 -3.3982582 7.0500355 9.406291 -6.0157566 -3.5859182 1.8931763 6.606549 -4.249477 2.5236037 2.2172995 12.042367 1.8038937 -4.9074764 1.1528413 2.5579603 5.4567037 8.949246 -13.469599 -4.395149 7.872988 -6.9570236 0.33081305 0.366638 -1.5545326 -8.636467 2.573997 -2.5973964 3.017756 2.37133 9.268105 13.180684 -1.7227498 -10.1856365 4.6842556 -2.2803903 -6.009167 6.1522264 0.39519605 4.5932336 8.204719 -3.9266205 5.5950212 1.8922554 8.047765 -1.2780359 2.059945 -2.168194 1.198312 12.928662 4.5346627 -8.137065 -7.912344 1.6345866 1.3499833 -6.1312323 0.47264513 6.941374 4.2278786 -4.30139 -1.2530569 5.0112467 7.255797 3.377431 11.065829 0.20665133 -2.842141 0.9741519 4.6150393 4.863388 4.6624866 5.6171103 0.8729943 -3.3295162 0.9020666 3.0589402 1.5338737 3.4545846 -4.9928246 0.6570726 -2.918484 2.532469 -1.177174 -2.6813462 1.5047982 4.5701146 -9.194592 2.8510835 -2.5487556 -3.1892245 -4.3521657 7.217624 -3.4792123 -2.8171403 6.956195 -4.220902 5.250693 -14.7782 2.5371141 -6.4072394 1.5251627 -4.9592433 6.158791 3.483166 1.6153302 -2.326768 -4.6504145 2.2996519 -0.6635053 9.570881 -2.2263055 -6.7241735 -4.2614026 -1.8863256 -1.8837427 1.7244241 -2.6610909 1.588375 3.152543 -0.55593246 -2.2177708 -4.305016 7.5868454 7.4283915 0.7544355 -1.8566879 2.5895927 2.7077692 -3.7506776 8.047911 -3.5958126 -7.0505915 -3.5850384 3.238588 -5.6666403 -2.212017 -3.2441854 3.6187534 1.8318099 5.3613887 -4.313824 6.954282 -3.6662173 -5.1815653 -1.9798816 1.0792661 2.7301996 0.39519125 10.647308 -2.0952554 -0.67963755 5.3824134 -4.892646 -6.30305 3.2448885 -2.63551 -0.51415586 7.6139355 4.6523385 0.27033183 -2.3121855 7.4699907 5.3521748 6.26797 1.3981205 5.433813 -1.7184757 2.325163 -3.3821256 3.0849042 0.9769625 3.8005838 3.0511072	(8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid is a C18 long-chain hydroperoxy fatty acid having E and Z double bonds at C-8 and C-12, respectively, and a hydroperoxy group at C-10. It is a hydroperoxy fatty acid, a polyunsaturated fatty acid and a long-chain fatty acid.
7122931	2.5436606 2.7580748 -1.9828293 -0.84452987 -1.5844977 -1.396891 -2.1520684 0.50023526 -0.8817435 1.9646215 0.95380807 -2.4473116 -0.68572307 2.9458404 -1.3725004 -0.16034311 4.0947466 -0.01739737 -2.233819 2.4601111 -2.5081558 -1.6020316 -3.5368063 -2.0757613 -1.7954081 0.8177371 0.67205924 5.1379433 -0.7514589 -1.784109 0.08917928 0.0058771223 0.85866725 3.2667017 3.2733727 0.45193675 -0.5182884 1.771581 -0.68804187 1.4264816 -3.2571704 0.75548106 3.4955716 -0.048281953 -1.7810345 -1.0087994 1.5188286 -0.8904202 -1.8691734 1.8683059 2.1134958 0.14187537 0.79736805 1.3899639 0.008497193 2.558237 0.6699195 0.7170844 -0.7160478 -0.47387606 1.4808506 -2.047096 -1.0779337 2.6170664 -0.70464224 -0.21176103 1.0442168 2.4083338 1.4452859 -0.7817073 -0.15654773 1.813906 -0.38318974 -1.2529554 1.9954665 -2.5217617 -1.2587878 4.2978663 2.2928784 2.2975664 -1.6155099 -3.1237407 -0.6078189 3.7174506 1.991163 -2.6397989 -0.41041094 -0.9884387 5.2561517 -3.8278 0.6476468 -0.57404685 -1.1037741 1.2351447 -2.0262454 2.1852841 -1.4806659 -1.1577716 -1.607782 -0.49774182 -0.004541442 -3.6857314 -4.3592696 -1.0822638 2.6174128 0.96160805 -3.025641 -1.9451443 -2.205715 3.6021647 -1.8896511 -0.466033 0.4159133 -0.24976148 2.217427 -2.0340827 0.77897036 0.049283013 1.9894352 3.0212076 0.38415566 1.0315382 -2.6010005 -1.8417538 2.7621224 -3.3593774 4.382889 1.8805679 -0.95105326 2.9623678 2.322579 0.6771568 -4.0301266 2.1175356 4.3839173 0.73714864 2.666661 2.3105862 3.8389368 3.4202814 -0.9527865 -1.0000645 0.06885959 3.4986157 0.69993275 -1.1505142 -3.0825553 3.7863805 -0.8605023 0.83035713 -0.4222064 -0.41477615 -3.0172672 -0.044095524 -0.03154341 -1.1473495 3.531867 1.3366314 2.7786918 -1.9396955 -4.3932796 0.51823485 -3.6840284 -2.277914 -2.5420976 -3.2315133 4.5156093 1.7280959 -1.863399 -0.8272902 -1.7226497 0.51405144 1.9679856 -0.09359613 -0.93533254 -0.4987415 0.04708405 3.1954412 -1.1993365 1.166341 1.4684491 0.25055093 -3.233191 0.8754525 2.574825 -0.1771899 -0.32630336 0.117189884 0.26747477 1.6364939 3.232223 2.3709388 3.159466 -1.7281791 -1.7494727 1.8865211 2.8813198 0.8806869 0.8583126 0.5450341 -0.24867404 -0.72448367 1.7249608 3.8682675 1.0097381 1.759992 1.1686094 0.0124749895 -0.054971226 2.7273448 1.1026539 -0.31155053 0.10545412 -1.4875902 3.296668 0.4418746 -1.1454284 -3.8412414 -0.41689408 0.6134187 2.0044057 -1.1650567 -2.1579783 0.9785385 -1.735852 -1.999265 -0.47223806 0.15066455 -2.1445274 0.05806452 -0.39651874 -1.3499441 0.817546 -0.030241251 -0.10310224 1.9621853 1.9764036 0.7600852 -0.427709 -1.9345458 -1.4151059 -2.377507 -3.2835996 1.1180055 -1.6677445 -1.6400237 1.6535916 1.651706 -0.99771714 -1.6188595 3.4625802 1.0429335 -0.53172153 0.55182123 -0.95541376 1.67363 3.62162 -2.432602 -0.33758238 -1.8131347 -1.8509152 -0.9704157 -1.7755269 0.7081449 -3.7510562 -1.6497178 0.39743188 -1.7127103 2.6660848 0.46133628 -0.7000729 0.24136797 0.48406565 3.174823 2.563167 -1.0924283 -1.7283105 -2.0129607 -2.7937386 -3.067704 -4.6601095 -2.0401506 -0.20928636 -0.051244304 1.0373023 -3.806921 -2.4124157 -1.0074669 4.064271 0.61385524 1.5703456 -1.7046402 4.1781945 -0.24146405 -0.8859978 -4.092435 1.5383118 -1.9067477 0.22240672 3.5274608	[(S)-3-oxocyclohexyl]acetic acid is an oxo monocarboxylic acid that is acetic acid in with one of the methyl hydrogens is replaced by a 3-oxocyclohexyl group (the S-enantiomer). It has a role as a bacterial xenobiotic metabolite. It is an oxo monocarboxylic acid and an alicyclic ketone.
51351762	7.434786 13.970185 7.6348267 -21.947577 11.251545 -25.77182 -5.3628025 19.930944 -14.214309 15.558771 14.831187 -32.373257 -3.111356 -9.279364 -3.4001756 -15.640594 -3.9594076 13.240049 -42.655968 2.3607035 -22.34862 -19.888237 -5.293245 -50.99277 -12.67181 34.596115 1.8749714 28.587723 -15.677039 -19.205717 6.0705237 -14.781933 -1.5101305 28.134161 32.721073 17.927483 -23.826769 57.913727 -5.9222574 24.137949 -16.827469 -33.549973 -4.843586 -5.155035 -32.880047 0.13255951 -11.206726 12.197034 -2.761319 36.56051 26.337025 9.047629 25.004065 19.565748 26.59288 -26.081104 4.7004814 -0.6501765 1.6152146 -9.711751 -7.952648 -39.948963 3.6108515 46.667614 20.232403 2.441763 -4.7269015 -2.8157344 6.524463 -13.593535 -3.477178 -9.070011 -20.655895 26.201967 -5.95461 -3.737931 -8.696167 25.730066 6.335996 4.077738 -29.723387 -10.387071 -2.3921773 26.776606 11.192549 -1.7050354 20.32447 12.36211 43.5078 -21.118639 10.726116 27.116198 15.675255 -3.7808495 0.9465332 -8.609406 9.719915 0.5201855 24.263065 26.852201 23.445488 15.468133 -24.555347 1.630873 -23.682877 25.084305 9.250646 8.286349 12.020945 34.76225 -22.234667 28.676214 -23.428034 -8.928453 14.331329 -11.641546 -6.098427 20.22198 26.356127 39.696316 46.550446 16.55013 -32.806362 -6.5864325 16.538168 -63.16098 33.32944 37.707413 -1.6601369 26.733776 41.81874 -26.324673 -21.60085 26.222239 37.3615 -4.620023 23.792906 7.527213 51.279045 3.332523 -32.652103 5.61913 4.800849 15.35133 47.544933 -51.377316 -23.740448 45.939693 -35.10109 7.323796 18.249445 -0.0929303 -23.288692 12.335355 -22.251055 13.92287 31.719713 36.255936 59.375645 -4.4316425 -42.621906 8.30951 -27.658033 -24.931997 29.945824 5.6382446 37.644615 40.308083 -21.099987 25.235228 19.70229 35.442375 -0.5303252 3.377141 -9.092234 -3.2793732 51.699112 23.69374 -51.68467 -44.865063 -2.7791731 8.015611 -23.570951 5.121149 25.526525 12.295572 -4.6911373 -2.1084025 18.653738 30.152658 12.244348 44.28574 -12.387356 6.2419167 -1.4623666 8.143638 1.6080486 25.917488 19.804018 8.152401 -21.191057 -7.209034 13.812272 19.08066 9.176283 -30.923595 2.5735545 5.128174 -3.6483274 7.8626976 -15.992829 -1.8395848 18.703173 -35.105045 0.81050855 1.0239056 -28.792063 -3.627389 29.562592 -17.503382 -15.103661 15.017627 -17.840923 20.974659 -63.266296 -0.7615371 -21.376015 -0.8249734 -17.947674 27.365774 -1.2153375 7.713073 -19.325499 -11.845703 -0.003962189 7.9621067 43.013527 1.5580761 -19.709246 5.3225946 -7.992646 -13.784737 10.746356 -7.8202043 13.546455 14.509528 15.530262 -14.373335 -17.272764 23.443155 21.86533 -5.060816 -8.271006 14.757504 8.272606 -4.0796766 18.506346 -37.406555 -27.943628 -12.491486 0.9711135 -19.73013 0.9108088 -15.490415 21.194557 -1.3824661 8.308451 -23.609192 33.8481 -6.878467 -19.629251 -15.445174 6.9109654 9.217337 11.705855 43.884357 -19.409504 -19.313534 32.22404 -13.390652 -18.999126 -11.490072 -9.960459 -11.570996 33.87092 10.889704 4.9847283 -5.528661 26.884481 23.276356 28.259958 5.487277 29.654646 1.1644735 15.972828 -36.394802 24.10317 -4.7863994 21.67212 19.234058	Alpha,alpha-trehalose dicarboxylic acid bis-N,N-dioctadecylamide is a dicarboxylic acid diamide obtained by formal condensation of one molecule of alpha,alpha-trehalose dicarboxylic acid and two molecules of dioctadecylamine. It is a dicarboxylic acid diamide and a glycosyl glycoside derivative.
5462350	2.5366793 6.1243143 -2.440103 -0.66017246 -3.6416361 -5.540478 -7.5907483 -1.4068944 0.5558485 3.8108213 6.65264 -6.0233607 -0.8428389 12.967403 2.9087713 0.51949424 10.310598 1.3262987 -7.6504574 6.5048275 -2.766624 -3.4922907 -5.4409246 -1.8633541 -3.7127035 -0.19802885 -1.1902958 12.059206 -2.161976 -2.6133096 3.0530393 -1.9964962 2.6692338 5.6189976 5.2607136 0.3643151 1.9269681 3.793169 -3.5361114 -1.9758893 -3.8204272 2.8383534 6.3546906 -4.435954 1.9263067 -5.1225624 4.8732615 -6.111217 -0.034213737 1.63057 4.6442823 -4.7748284 2.776068 0.27103025 -2.0162938 6.1934023 -3.8902247 1.4290522 -4.2286 -1.6490932 2.1938794 -3.2721834 -5.228865 9.358737 -0.07571798 -4.25489 0.4861262 3.7326112 0.4289628 0.81397146 -1.7290468 0.19058034 -0.7626034 -0.47469825 4.3693013 -2.7878194 -2.8615015 12.116869 7.37409 7.835851 -0.94850016 -3.324801 -0.71042526 5.1315265 1.4370073 -5.6706753 0.18429384 -5.451343 12.596826 -5.9541683 1.3290069 -2.4804666 -2.5564609 0.3014808 -2.0800288 6.178311 -3.1476123 2.0162768 -3.4363928 -0.42703387 -0.31356597 -9.540825 -7.9087844 -0.27967948 5.570969 4.605998 -0.84363127 -7.724397 -2.6803842 4.4961724 -3.3854516 0.06943734 0.35879523 -2.4905384 11.620149 -4.5157604 0.00837151 -0.42545018 3.4538453 5.366117 1.0424582 1.8146765 -3.6955278 0.5420546 8.433804 -9.22085 7.826313 3.828669 -2.7325866 6.9491177 1.7820177 1.4698094 -10.040085 3.003473 10.482984 4.0515285 2.9242396 2.1846082 3.718724 7.658627 -3.7117002 -1.3766301 0.47039112 2.9015899 2.7849207 -3.4322474 -5.414005 3.6537387 -4.006003 1.1570694 1.7926111 -2.325666 -9.361946 2.2069137 -1.267328 0.33744892 4.514539 1.5056353 2.886518 -4.914557 -4.82482 0.65053153 -6.664895 -3.0747285 -1.1980321 -3.3701892 10.017664 4.8115716 -4.5002394 -4.858234 -0.98951507 3.2300072 4.276406 -1.4562975 -0.7299972 -0.8057935 -0.46006507 5.177485 -4.3435664 4.199719 1.2608416 0.5776173 -7.4524755 -2.098956 5.4081907 -3.2096 -3.6716292 3.4989104 -0.449352 2.411046 4.548652 -0.37109518 2.8892808 -1.7302821 -1.3278555 1.3588216 5.7022376 -3.3648415 1.1058056 3.1581202 5.8588758 -3.655169 3.3683577 4.1983433 5.490263 4.2405605 2.731783 -1.960412 2.6189172 4.6664824 0.35030243 1.0760651 -1.0128555 -3.4677155 3.2033398 1.4285058 1.9032804 -0.90223336 -2.7210126 1.00179 6.354137 -8.88906 -3.4293082 -1.950062 -3.214441 -5.9255776 1.7742529 -2.7314909 1.4793011 -0.74554783 3.0228684 2.4264505 3.969046 -1.261383 0.53171575 2.4832845 -1.1325316 1.6009345 -2.2382853 -4.615132 -2.6281343 -6.94172 -7.575771 1.1050899 -2.8598967 -2.9199922 1.183383 3.2276263 -3.2066538 -2.7008107 3.06306 4.9923296 3.5654857 0.6652048 -2.3289816 1.7395029 3.65777 -4.7661424 1.65377 -2.9546287 -4.8968525 -2.1370308 -4.751536 1.4115903 -7.3317513 -3.5231733 -0.7535471 -0.4538578 2.7045152 2.9961734 2.28834 -3.8902097 -2.3556216 9.566677 8.096814 -3.506576 0.7084776 3.3029363 -4.2419415 -4.047459 -13.690989 -4.233005 -7.380733 5.344599 3.1170382 -6.638467 -3.0575495 0.557255 7.465045 1.3452253 0.5531765 -2.0785315 12.484108 -0.5430239 -1.0200492 -8.227776 1.301234 -3.2189605 2.092882 6.86171	Oxycodone hydrochloride is a hydrochloride obtained by reaction of oxycodone with one molar equivalent of hydrochloric acid. It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. It has a role as a mu-opioid receptor agonist, an antitussive and an opioid analgesic. It contains an oxycodone(1+).
25202078	-2.5579906 4.1875567 -1.5909566 -5.0813966 0.52646846 -11.98817 -5.6894665 3.3417695 -6.230294 3.3776572 8.075705 -8.614226 1.0158143 3.1610656 1.3006172 -0.71397007 -0.15732032 1.5388645 -8.572385 5.4426455 -9.1938505 -6.966357 -2.5554972 -9.87041 1.5779988 0.35786113 1.690303 7.1387115 -3.342951 -5.8201017 -0.9569806 -6.8019586 3.0669503 4.8522673 1.2727661 4.2055445 1.636811 2.1346836 -1.5151138 4.5403943 -5.0167193 1.4080243 3.4246342 -1.2871956 -3.6109915 -1.610607 8.002539 -1.9803871 -3.1749306 5.3771806 10.141752 2.039177 2.704674 2.3049254 -1.7499812 -0.8914994 -2.2308712 -3.0135984 -4.1118283 0.19530915 -2.4000218 -0.54924667 1.015906 1.4461073 -3.0410097 2.9585056 1.9065757 -0.27343428 -1.6639911 3.015203 1.1630943 5.56222 -2.7702503 0.1445328 -4.486684 -3.4974575 -7.0197353 5.8753247 6.2757893 8.189283 -1.7210543 -7.452469 -0.48536384 1.8199037 0.6438393 -5.2286186 3.1669853 1.3993864 9.446303 -0.878057 -1.538628 -6.7444663 -2.5016658 4.8095803 -3.8146415 4.1582694 0.06262773 -0.9168191 -9.857517 -0.5013949 1.2583334 -3.7835965 -9.216954 -5.008502 6.714371 -1.279805 -2.951153 -4.6343484 -1.211617 3.6478086 -4.766499 -7.5317297 -5.6077256 -0.1946083 10.073487 -5.5886755 6.0146966 1.2386229 2.9879353 5.095797 1.2413886 -2.5072892 -7.8940706 -3.269625 8.67955 -6.823786 7.9575853 11.0469055 -0.22221763 0.750067 6.5963078 2.6621706 -10.677268 3.5578063 7.9367743 2.2208455 -1.1937718 -4.9498534 5.6371503 1.9725288 -1.1926304 -2.0046074 1.8686101 6.9537516 14.0754595 -6.497329 0.10055602 5.479743 -5.699235 0.8188643 8.002466 -3.481082 -12.270656 1.0421116 -0.14655025 -0.1838665 7.7338953 0.94045126 0.6985894 -7.2182593 -4.693871 -0.8182772 -5.7541256 -4.5746803 4.17707 -7.801009 15.384961 4.524627 -6.1256785 -4.885788 -2.700033 1.2980927 8.780317 -1.0312986 3.2081888 -5.091745 7.359273 2.965696 -7.1242323 -2.172133 9.049675 -0.4647857 -7.8939533 -1.1174202 4.3832355 -1.3968635 -6.5176907 2.1030192 0.1597964 3.2950304 10.354728 0.96528536 1.1612298 -2.7286637 -9.286518 0.604733 4.9997706 0.8118917 -1.0096313 -1.121808 -2.171586 -10.314506 2.7870378 4.7154655 1.6997449 0.07667202 3.1783602 -1.8918302 7.0956683 4.4300942 2.0507503 3.2902982 1.3143117 3.2818165 4.2699356 3.2493804 -6.145083 0.80780476 -1.2493885 -3.2770495 4.6189003 -6.148537 -7.144821 -3.2878966 -11.460908 -0.43838412 4.3458257 -2.0088513 -5.70125 0.9653616 1.3868883 10.008539 -0.2849028 -2.0697324 -0.7952678 0.2810503 -1.899362 0.84237146 0.8984341 -1.4228112 2.8317034 -4.634778 -3.7824283 -1.3780702 1.0597678 -4.6713886 0.7810921 1.894298 -7.479558 3.1659791 6.138322 9.369094 1.3376007 2.6924956 -7.0727744 1.1471255 5.3119884 -7.0308056 2.2366517 -4.689834 -0.94665956 -4.3617263 -5.035406 1.2453905 -6.783396 -1.0706971 -0.5582293 3.488536 5.9620314 3.4925056 1.9683554 -2.3516142 -0.4023385 9.536946 12.757553 -5.729963 2.7251132 3.2169292 -3.3961797 -1.2164592 -9.281201 -7.659789 -6.38468 6.91903 6.5326853 -3.632379 2.8478253 1.3059299 6.338429 -0.0641799 6.53882 -0.624527 8.697629 -5.4820356 -0.114613146 -8.569475 1.3886328 -1.1768966 3.7718437 4.1882787	Nocardicin G zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of nocardicin G; major species at pH 7.3. It is a tautomer of a nocardicin G.
51578623	0.3144703 5.409175 2.1833544 -3.3713558 -4.147891 -8.042509 -2.141543 1.1471317 -1.2753392 1.6129153 4.4556646 -4.950304 -0.87181026 -0.11028554 -1.418406 -0.47881067 -1.2216614 -0.49485353 -7.2966094 2.818314 -5.2866216 -6.054307 -2.4478223 -4.5134125 -3.1618094 2.2018917 2.5171072 3.5529106 -1.8636318 -4.6229234 -0.7467094 -4.372021 -0.651024 2.7732131 3.499812 4.1203356 -1.5409007 3.2743123 -2.0271094 5.903988 -3.5831082 -0.76831275 -0.5246715 -0.9478449 -2.049747 2.1394827 0.16798489 1.796216 -2.93228 3.189622 4.9896784 1.2582455 0.93410885 1.7622344 3.487648 0.61079687 1.7060642 1.8024098 -1.001631 -0.7904734 -0.50616914 -3.4730976 2.2031808 3.0848289 -1.5568429 0.9286363 3.3878014 0.7047469 -0.7816838 0.7451072 2.059021 4.6639085 -2.8459992 -0.09993979 -3.2377737 -1.347302 -3.094771 -0.01153969 -0.17328784 3.015939 -3.3251932 -4.203812 -0.63178813 1.2252295 1.8301636 -4.033723 1.9723631 3.8333545 3.6955376 1.1053956 -0.2710184 -2.0551364 -0.58817905 2.2008207 0.06691414 3.6281872 1.1389533 0.014504179 -3.1594715 0.45373863 3.5667784 -0.14539395 -3.8773365 -4.2865987 -0.3228644 -3.0996213 -3.718274 2.909687 -0.3861035 1.4638664 -0.91588277 -3.8210099 -1.9995036 0.19537684 3.3990006 -1.2159668 -1.1100553 1.8172313 2.3650377 2.4894302 1.9884853 0.6800537 -4.736592 -1.0029652 0.41806212 -2.3138402 4.1323323 6.6703305 -1.2717652 0.59545267 3.32626 2.0040293 -4.6796966 2.5034914 4.9525046 -0.28378424 -0.15908583 -0.72610015 7.7354636 -0.39126986 -2.0874815 -0.52016455 -0.22862422 4.226284 5.9880457 -6.7647786 -0.73572487 2.189481 0.4461218 0.64904 0.44893935 0.9357486 -5.28977 -0.21650076 2.4336495 1.7266616 5.2550993 2.6778708 3.1527338 -0.6058652 -4.5445313 1.3277384 -0.65761936 -3.8004527 0.6688937 -2.0652008 6.3729086 0.11137664 -2.4410794 1.7145034 -0.9390754 3.983345 1.8892646 -1.271773 -2.0857291 0.10338046 6.68974 6.1055284 -2.1833205 -6.0939226 0.3604939 -0.8970715 -5.329613 2.043951 1.0046692 -0.64654505 -1.1089578 0.48765382 2.7229457 2.2988634 2.9120095 5.2340975 1.8401287 -1.256895 -0.6209491 2.0559173 3.2243545 1.527898 -0.9406525 -1.723974 -1.9879224 1.4190247 2.546156 2.4414928 2.564949 -0.7611402 0.77941996 1.3703396 3.274736 2.0114734 3.1920633 -1.4027479 -0.6354364 0.967891 1.0483396 1.557815 -3.7395737 -0.31613183 3.4091039 -0.6770637 -0.7968272 1.6598887 -0.95462155 2.7245784 -5.6706533 -0.55556536 -1.2726579 2.4008052 -3.6733522 2.9265394 0.72214925 2.8010926 -2.3318243 0.033568546 2.6663835 -3.0470173 1.4924827 -1.4238592 -2.3439233 -1.974418 0.4513838 0.11224096 0.17120995 -0.6868288 4.640417 -0.9442916 -2.2082748 0.65363306 -1.7362738 1.5191634 4.416165 2.0309803 -1.1520498 3.4173405 -0.5024227 -0.8511713 2.0079405 -2.1877375 0.4914296 2.0126882 1.507633 -4.011185 0.26825225 -1.140317 -0.034016192 1.4897422 2.3704321 0.28541216 3.938008 -4.599135 1.0084162 0.04639949 -1.423072 1.9163125 6.355532 4.471159 0.1888272 -3.2791822 -1.153978 -0.0406487 -1.2038599 0.43968853 -0.80690104 0.70060545 5.6265574 -1.1533152 -1.7162482 0.9639079 3.5687954 1.8006321 5.0093646 -0.24280071 5.1447744 -5.1572967 -1.5005931 -5.2977524 -2.0636885 0.75814193 4.969889 2.191712	5-dehydro-L-gluconate is a ketogluconate that is the conjugate base of 5-dehydro-L-gluconic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3 It is a ketogluconate and a monocarboxylic acid anion. It is a conjugate base of a 5-dehydro-L-gluconic acid.
45104913	5.4030457 10.206547 0.17844246 -7.0587506 -1.6386762 -7.4287434 -6.3860316 4.09938 -9.453427 6.0214763 9.911683 -8.413633 3.889965 3.2972772 1.8242304 -5.097064 5.023368 3.8048596 -14.009064 4.647084 -3.9663086 -5.6392474 -1.2619462 -9.860399 -6.2470245 4.700276 5.971652 10.881515 -6.262404 -7.2517056 -0.6324388 -3.6371233 -3.5788317 6.1025653 12.79009 8.099994 -0.092720784 6.2985106 -0.8987983 4.964045 0.83656454 -5.7785363 -0.36742422 0.18805562 -8.502506 3.8878586 -1.2992312 1.7712702 -2.5764966 2.8033295 7.0009804 5.785469 4.477494 5.6453857 0.7590377 -3.9825673 -1.4309896 1.2532375 2.2358918 -5.167108 0.7457182 -9.160996 0.93849194 9.901543 2.275596 1.1427203 2.9283795 -0.6029272 3.8721807 -7.5536947 6.1634808 -0.40851974 -6.458114 1.601239 -2.5170631 2.2722003 -5.362777 7.152221 3.11133 4.4571986 -5.2061687 0.2755046 2.237345 10.07843 1.6617334 -3.3872392 -2.506899 -0.6494439 10.521894 -4.8487844 3.2225645 2.4107606 6.223971 -1.5773119 -0.53961205 2.3939817 -1.8288594 -0.3495766 -1.0156002 3.244 4.9554777 0.81992674 -6.3134694 -3.5077572 -4.706441 6.128535 -3.9475296 3.582928 2.7973063 5.9982824 -5.6844964 -0.575684 -10.36664 -4.860003 -0.91981035 -0.69003296 -6.874061 7.8869576 5.568304 10.038624 11.400785 0.91159946 1.3563337 1.9016839 6.592394 -14.542468 8.821356 11.129923 -5.1165214 5.923781 9.517131 -3.846578 -4.501215 2.356759 7.7972116 -6.5166454 1.4965041 0.5672465 12.962067 2.0105002 -2.3750424 0.90876323 3.2299106 6.017061 8.696744 -14.350065 -4.3896995 7.183067 -5.824249 -0.8748962 -1.4159518 -2.7532797 -9.640706 4.370175 0.021239132 -1.5675642 0.33587375 9.28364 12.635309 -1.4749731 -9.863615 6.977078 0.30521277 -5.22592 8.11148 0.32813185 5.137196 8.710845 -2.614828 4.534094 -1.4272842 10.654714 -1.3424202 2.514181 -3.4761024 3.1004589 12.68446 4.589572 -6.726323 -7.5152235 2.7696233 1.0444229 -9.132659 -0.2382503 6.639616 4.3139305 -5.203796 -2.1915734 4.0544786 7.0398664 3.938101 11.188192 0.9998257 -3.8801987 3.9926293 5.740015 6.841423 2.9511793 6.2415257 1.405868 1.2913253 2.157819 0.8378301 -0.101403974 2.6344762 -4.456221 1.3957742 -5.385787 5.2242565 -1.7795277 -0.45541525 2.9604025 6.521339 -7.3863506 3.9604216 -3.1881757 -0.42182854 -6.1887984 6.024602 -4.0383735 -2.8234122 7.7635384 -4.321377 4.3227654 -14.171385 3.7484787 -7.8698125 1.2277442 -3.7710834 6.6842256 3.2358608 2.2331839 0.2807478 -4.175862 3.8293304 -3.3176444 5.66813 -3.555438 -6.8702345 -8.1600895 -4.116381 -1.9166585 1.8975477 -4.6338663 2.300291 5.231688 -3.7327886 -0.96503055 -5.036649 7.762169 7.7372427 2.1712372 -0.0035237074 3.1844554 2.008334 -6.115926 9.517186 -1.0970465 -8.290713 -4.4002523 5.1068954 -5.745228 -3.5974386 -3.9671738 2.558039 4.4812074 9.191527 -3.104457 7.7570157 -2.4662483 -3.119311 -2.6551776 -0.033837646 1.4951463 1.0511879 10.552838 -0.9188018 2.626654 6.019436 -4.0323777 -8.074733 5.725938 -2.812432 3.3176737 7.7957253 4.9299197 0.14532363 -1.4409227 7.700206 6.3047233 6.1463666 2.045473 5.0974135 -2.2358057 0.44968495 -3.4105701 0.8807621 1.849777 3.777252 2.4522705	5(S),15(R)-DiHETE is a DiHETE that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 15R-positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5(S),15(R)-DiHETE(1-).
7478	-1.9206492 2.5550358 -1.3094671 -1.3156201 -0.08038263 -4.358045 -2.7390895 1.3324057 -1.5034332 0.8635407 2.7264638 -3.467224 0.5037771 3.924351 2.3103557 -0.48471853 1.182516 0.37485665 -4.5291185 3.293137 -1.8693318 -1.5903759 0.46263903 -4.0830326 0.12290548 -0.91746163 -0.9526721 3.7410004 -1.5670967 -2.4385614 0.20409113 -0.81186736 2.1274714 2.6518345 -0.06294524 3.1799636 0.9210258 1.2710818 0.40576747 0.65638536 -1.3413483 3.1766555 0.38895535 -2.7851803 -0.24154004 -2.3913794 3.479368 -1.8627497 -0.71263075 1.9808674 3.8995757 -0.34136924 1.4331415 1.847098 -0.018560067 -0.48900932 -1.9501351 -2.903775 -1.8758472 -0.3822994 -0.551 -0.9829451 -1.1930981 1.3991432 -1.2008631 0.62696147 0.19621341 -0.36912552 -0.11603093 1.7109426 0.91362333 0.99263453 -0.84492874 1.0607684 -1.4125593 -1.4092383 -3.6895015 2.6901827 2.520923 3.4138427 0.4938472 -2.8374357 0.2199983 -0.36659166 -0.06377886 -1.388281 -0.89410603 -1.0464691 3.5715513 -0.5841798 -1.1330162 -2.668597 0.6493403 1.5258042 1.413645 0.35063487 1.1138573 -1.0625976 -2.8153589 -0.71476555 -1.3409908 -2.1576827 -2.9244788 -1.6174074 1.4860659 1.1072407 -0.45215124 -3.5526567 0.30308384 1.632457 -0.7697842 -2.213297 -2.7758226 -1.4497327 2.9729712 -1.4684467 2.7335112 1.4523647 0.39065027 1.9387355 0.53651434 -0.49733347 -1.6550825 -0.76340216 3.5020576 -2.7512858 2.9072082 2.7631156 -0.9270569 0.84569854 2.3420806 1.6523589 -4.281347 1.2870295 2.8280559 2.1052837 -1.4105638 -1.3688416 1.9560076 2.712769 -1.3595694 -0.14206305 -0.9749515 1.0304554 5.173655 -4.2369857 -1.0375389 0.999112 -2.5806656 1.9059829 3.9143293 -2.5298266 -5.1862655 1.3444777 -0.009749047 0.81130886 2.814544 -0.051497817 1.6657797 -3.4590242 -1.967495 -0.7588975 -0.94663525 -0.991105 3.40695 -2.4019172 5.4394093 2.7817132 -3.1207864 -1.5651765 1.2880794 -0.1987282 2.8492088 -0.14613673 1.3712156 -1.5067732 2.9078474 1.2486408 -2.7855775 -0.3201014 3.7059653 -0.5002313 -3.4489982 -0.5846796 1.8252196 -0.0626851 -3.7982638 0.8638325 -0.58696526 0.29340145 3.1625748 -1.5823921 0.7512146 -0.78592837 -2.8250847 -1.0623155 2.4534867 -0.47271347 0.05257362 -0.67882025 -0.84886324 -3.630805 0.4485148 2.2916903 0.35053703 0.66771144 0.9326774 -0.59473145 3.3946295 2.276061 -1.2367089 2.961769 0.7989135 -0.23115796 3.1083403 0.74346375 -2.0191412 1.4355395 1.4094553 -1.8568473 1.6205356 -2.9107904 -4.4741807 -0.3623007 -3.616551 0.3716774 2.4991758 0.46076173 0.2856174 -1.2230451 1.3448467 5.2391076 -0.44901043 -2.0534782 -1.0350771 0.3317692 -1.3376378 -0.018286802 -0.5284835 -0.73909837 -0.066091046 -1.3893963 -1.2639743 0.31233805 -1.0774424 -2.4537396 2.3862154 0.14646214 -2.3725946 0.8173497 1.0651914 2.519229 2.1017795 -0.48273042 -2.20024 0.18601678 1.5638407 -2.1020703 0.5421357 -2.7410505 -1.6275913 -1.9395571 -2.7571518 1.2789445 -3.1609452 -0.7866242 -0.7001592 0.67395455 0.071227424 1.1290636 0.72919804 -0.91119426 1.0456587 4.169997 4.894285 -2.0597293 1.2780466 2.2926142 0.31196824 0.21465588 -4.0707884 -2.9914753 -2.1652555 3.259119 1.7364774 -1.9015621 2.5195844 -0.40631074 1.9878795 -0.49919352 1.6886058 0.3552968 3.9349563 -1.6804864 0.6355249 -2.4600444 0.56147194 -0.5108129 1.7178882 3.842504	4-methoxybenzoic acid is a methoxybenzoic acid substituted with a methoxy group at position C-4. It has a role as a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 4-methoxybenzoate.
442546	-1.1571914 4.2008314 -1.6115967 -4.1219163 -0.08892654 -6.656196 -4.6670227 3.890746 -3.4173884 2.328736 6.30086 -6.368996 2.7031417 7.94064 4.8986673 -2.0171063 6.008123 1.7293236 -9.756471 3.325143 -3.6520543 -5.0965967 0.29023588 -6.713289 0.75129783 -1.0830911 1.7148913 8.650642 -3.5195327 -2.7826984 -2.1401532 -2.885899 2.9534929 2.994415 1.3176124 5.7845116 3.184817 2.617593 0.20143405 1.4392097 -2.825739 -0.77755666 1.2540928 -5.5239034 -2.1667614 -0.46307507 7.1622763 -3.4158804 0.21154451 5.2563214 5.888263 1.1620791 3.0315604 3.7079577 -2.639666 1.0203911 -6.0904474 -4.5278916 -3.1569524 -0.63993603 -1.7902333 -2.5269 -0.70384055 2.5847783 -1.0775843 1.0956945 0.3765622 1.7482865 0.024029568 2.9029148 3.1233103 1.1219676 -2.4478445 1.108496 -2.681005 -3.5028098 -5.4824452 7.2745123 6.2820024 7.850986 0.5619833 -4.8144407 0.25847983 0.38336328 -0.72666365 -2.0975168 -0.13903502 -2.49926 7.547316 -1.9390529 -1.4673877 -3.546666 0.737231 0.9898975 0.9406226 1.9014007 0.9368822 0.17976785 -6.467333 -0.3680673 0.97891545 -5.2806864 -7.1544085 -3.6778712 1.8634775 0.81649387 -0.37237427 -3.5458744 2.8969998 -2.3089008 -3.4149873 -3.0368135 -4.966525 -1.0390618 4.5829067 -3.8296058 2.9435391 0.17991099 0.7470424 7.113728 3.3175094 -0.026210953 -4.978548 -2.082678 6.786721 -6.9175024 4.7125864 5.1007876 -1.7909607 0.3341711 4.7334805 0.30231372 -7.6341896 0.10576208 7.2026196 3.8355813 -2.609544 -4.58004 5.171849 5.410662 -3.0936625 -0.97317576 -1.6172725 4.9536085 8.903994 -7.9580474 -1.551044 1.2294495 -6.3013587 1.5451496 8.528072 -3.7259746 -13.590002 1.5710405 -2.7499053 2.00204 5.4657707 1.7027047 1.3541235 -6.492065 -4.6001368 2.285242 -0.97213674 -3.9260824 6.545129 -2.811157 9.587428 4.071913 -2.331334 -4.1583886 -1.2777363 1.9350007 6.0131674 -1.2736152 1.1852028 -1.7955474 4.9788194 0.5466384 -5.5993733 -0.31854764 7.177857 -2.8755846 -8.151512 -2.567162 4.4757233 -1.7022736 -6.3205705 2.8574286 -1.282968 2.3581207 6.28318 1.3977941 0.7106444 -1.4128174 -6.200297 -0.16152763 3.574981 -1.0611386 -0.36914453 -1.015682 -0.893033 -8.27235 2.502935 2.903822 -1.1726725 -0.70127034 0.89424753 -1.2255718 6.3376694 2.932105 -0.98399955 6.275277 1.4843559 -1.4258347 3.3838847 -1.8310978 -2.3753288 1.8159921 1.1609375 -3.54533 1.6527092 -3.8395038 -5.8406205 0.11264646 -7.4696155 0.68333197 5.2822695 -1.701741 -0.42020565 -3.84582 3.3452919 6.693335 0.9793517 -2.0524426 -1.9859554 -0.043612093 -1.3570279 -0.8189737 0.7095362 -1.9062896 -0.2777536 -4.2838216 -3.2041585 -0.6633697 2.279127 -1.8704641 1.0011057 0.62022114 -2.4460647 3.5759184 2.3009064 6.3620987 2.379484 -0.051866278 -3.5505934 -2.2101243 3.9967644 -5.9461956 1.3776243 -5.0575833 0.15360042 -6.270749 -4.5836596 1.1030173 -5.7810316 0.71233386 0.83288854 1.7124736 2.0116205 4.0720997 2.0747278 -1.6880435 1.8938761 8.96129 6.6246724 -1.9479227 3.3880193 5.1195507 1.0202132 -1.0932311 -8.847485 -4.645115 -5.510255 4.690235 5.669423 -3.8609552 4.2653995 -0.35727665 5.722983 0.2811235 2.3149526 1.2410226 5.171547 -0.70206046 1.2973715 -3.496371 2.854683 -1.4908572 2.2689273 3.3279588	2',4',6'-trihydroxy-3'-formyldihydrochalcone is a member of the class of dihydrochalcones that is dihydrochalcone with hydroxy substituents at positions 2' ,4' , and 6' and a formyl substituent at position 3'. It has a role as a metabolite. It is a member of dihydrochalcones, a polyphenol and a member of benzaldehydes. It derives from a dihydrochalcone.
70680362	3.0179446 7.544011 3.0371425 -14.316979 1.6347253 -9.636175 -4.778981 8.763709 -9.933682 5.215165 9.773698 -14.578657 1.0284463 -4.278634 -2.5551424 -6.298803 -2.826832 7.436985 -16.338245 -0.14947107 -10.659816 -6.9774423 -1.1925137 -21.241827 -4.8810616 12.453711 2.7224383 14.319204 -9.453928 -8.924755 3.4081051 -9.201702 -2.755564 10.198436 13.077823 10.58638 -8.631261 21.070332 -5.415581 11.783653 -2.7393057 -15.8324995 -1.430485 -3.3548915 -17.061867 -0.86376107 -4.1353526 6.380836 -1.5540087 12.504956 11.606878 6.597912 10.012489 8.728025 7.811228 -11.498723 3.6863008 -0.30484912 0.9331606 -6.931307 -3.3503115 -18.513365 4.439486 20.703217 8.54315 1.3185122 1.051388 -0.9401544 3.9795368 -4.653679 -0.73727643 -0.94108474 -8.743438 8.230229 -4.7795353 0.8008549 -3.2656662 9.591517 2.5104086 3.9046276 -12.457722 -1.9186141 0.7008059 12.68908 4.3851037 -2.116941 5.4537106 4.561333 21.362307 -9.374738 3.5424147 9.176701 8.212104 -2.2697933 1.462752 0.393469 0.62192017 1.8604823 6.0184526 12.89172 9.028974 7.3362217 -8.340303 -1.7347707 -12.060396 7.2976136 0.1688205 4.9138584 5.721576 14.309696 -9.3557825 6.7007074 -14.173677 -3.44421 2.264798 -2.8814955 -4.2804456 8.094035 9.488322 17.213354 18.667261 7.5723414 -10.638304 0.9485175 6.8695464 -24.30015 12.768374 19.37367 0.501464 9.340014 19.971962 -10.713272 -7.1291027 7.027047 10.884433 -6.294418 6.1624403 4.08612 23.371302 -1.730868 -11.302746 1.657089 2.358962 9.579519 18.157434 -26.081392 -8.666026 17.395435 -14.497079 1.1342043 4.4247684 -1.8625685 -12.406049 6.6974673 -8.176829 3.8841205 8.078461 16.948072 23.758026 -1.9704857 -15.626878 4.160099 -8.746174 -13.342694 12.147263 2.517899 10.300827 14.148506 -7.2030926 11.132051 4.494156 16.10595 -2.80645 0.96881825 -5.415182 -2.4756236 22.843475 10.877403 -22.271011 -23.852451 2.2771163 2.4595428 -8.470369 3.7305293 12.455652 8.275594 -3.3502924 1.1696887 9.212957 16.608583 5.328471 20.946217 -5.21751 -2.9632683 -0.091928154 2.3104517 2.2570732 11.561831 9.379457 2.3269758 -8.81649 -1.1182036 5.8514686 6.3091035 3.2876902 -12.814173 1.5154169 -0.24696541 1.6290277 0.25998682 -5.2186484 -2.027375 7.4034247 -14.674122 -0.46963477 -0.30945557 -11.013362 -2.623835 13.482716 -6.237171 -5.5233717 9.580517 -7.696272 7.5838113 -29.289732 3.9493876 -8.888908 1.5044289 -11.95762 14.269825 0.18155707 3.0541532 -9.907751 -7.5134344 3.2720342 -1.1593074 16.76532 0.88751185 -8.122354 0.70970446 -2.7307634 -4.9357543 6.404849 -5.057108 7.509883 7.131344 1.9748249 -5.073676 -7.6746206 12.957275 10.703039 -0.6571574 -1.4428465 5.0916805 2.5503106 -7.195654 10.805257 -10.52743 -11.329003 -5.6352434 3.321783 -9.427982 -1.8747123 -5.8258257 9.199685 0.90332663 3.246459 -8.904918 13.222743 -6.1879354 -8.063349 -7.479287 0.034235947 3.7264533 3.0566921 18.422022 -5.4464684 -4.702838 11.538794 -7.169886 -10.126294 0.60705966 -4.535262 -1.5011412 16.252316 6.9776936 0.5151818 -0.09502721 11.960622 9.983443 14.284366 4.1627545 10.822069 -2.928465 3.9959564 -12.978026 7.3381557 -0.17869551 6.792693 7.57409	N-icosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
121232672	4.236779 8.79765 1.7962253 -8.156907 -2.7496393 -9.137563 -4.634022 3.330188 -9.523272 6.939584 12.643902 -8.254221 5.5707855 2.2414505 2.1032197 -5.1145043 4.48432 5.5388474 -14.431808 4.9727945 -4.970615 -5.089415 -1.1928916 -11.576259 -6.539 6.186315 5.3947296 14.001925 -6.945965 -8.066066 -0.9443825 -6.2607145 -3.3773665 7.5227704 13.663897 9.351516 -0.66636163 8.988803 -0.25690058 7.6535416 1.1622719 -7.8829966 -1.5223584 -1.6165998 -10.55412 2.484143 -0.4106544 1.9268622 -3.408456 4.55216 8.744908 6.203435 5.9908075 6.392296 3.6944551 -4.9755282 -1.182828 2.0052233 1.6718967 -5.664505 0.36443698 -9.713348 0.50203896 12.421715 1.226684 1.2585726 3.8147857 1.3128026 5.9740024 -9.127316 5.3064966 0.7845639 -8.161938 1.9795383 -2.6011596 2.113408 -7.1878734 8.098053 3.2279513 5.674519 -6.6845036 -0.9929111 1.0023675 12.099878 3.0696454 -3.0843158 -3.2184641 0.8815187 11.830816 -6.3989964 3.0006397 3.3218343 7.3262753 0.0536376 -2.0367324 1.288897 -0.005609572 0.41841397 -0.05832091 3.580182 4.7154675 1.6176207 -6.8609896 -2.823856 -6.4493017 4.8833222 -3.3838527 0.39765018 3.8299327 8.865487 -7.5324154 -1.1347554 -12.900253 -4.214324 -1.5570022 1.4418288 -6.703833 8.2174 5.9599657 11.168067 13.574577 0.516111 2.2479053 1.006844 9.3321705 -19.87741 11.980561 14.729242 -5.233152 9.721004 12.0513735 -5.9145217 -6.123571 4.457335 9.069218 -6.2712593 1.2683277 1.0643289 15.389602 3.5682154 -3.9165318 0.3308451 4.0989437 6.6527724 11.161478 -17.345837 -4.9567776 9.4332 -8.273888 -1.5191345 -1.039632 -2.649975 -10.715414 3.8669715 -1.1573646 0.9520736 1.1990201 9.780215 15.738438 -3.3739638 -13.218433 6.6710644 -1.4966186 -7.13614 8.150154 -0.88621384 5.975667 11.339918 -5.241983 5.1157255 -0.22382367 10.691985 -1.3597964 4.1061277 -2.7928662 1.6318077 16.247187 6.4527516 -10.090077 -9.12869 3.6336873 1.6319921 -8.246955 1.0622745 8.199149 4.9526615 -6.1512794 -1.2685671 4.889564 8.34358 5.0257845 13.382189 2.4933164 -5.2177873 2.9339368 5.7215824 7.773287 4.6336765 7.0394983 1.5130279 -1.4949416 1.5521574 3.147579 1.3071675 3.2800028 -5.110269 2.4625585 -4.3562636 4.554909 -1.8009022 -2.3673644 1.893749 6.1243463 -9.277467 4.4867225 -2.4484098 -2.0895035 -6.553055 7.8108625 -3.4333315 -2.998798 10.135035 -6.2728124 5.1612396 -17.13875 4.362978 -8.9374275 1.55987 -5.9738693 7.407007 5.683655 3.0400097 -2.9218185 -5.950029 4.2254877 -0.91952926 9.393621 -3.9006085 -8.551162 -7.315127 -2.6013434 -1.0089802 1.7511437 -4.039019 0.7236329 4.5595174 -2.93254 -1.7940631 -5.6594534 10.449315 10.285753 2.8307428 -0.84869796 2.9619422 2.5399384 -5.6236696 11.281494 -2.1731267 -7.7683163 -4.2823596 4.8261437 -7.4483585 -3.9460974 -3.4209774 3.4729607 3.133617 9.123423 -2.3234918 9.72423 -4.391855 -5.6140623 -2.6375613 1.012051 3.7931688 1.0845028 11.564842 -1.148703 2.2947178 5.9269834 -5.556307 -9.18516 6.86723 -3.9861507 2.829699 9.852548 6.838755 0.83045316 -2.9299617 9.0160265 6.492348 8.604385 0.8624043 6.4283543 -2.902817 1.5188824 -3.287711 1.4669287 2.0458791 4.298831 2.6476347	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a N-acyl-L-alanine, a lipid hydroperoxide and a N-(fatty acyl)-L-alpha-amino acid. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alaninate.
10364826	0.27417594 8.098658 -3.5345893 -7.238908 2.9883738 -9.073705 -11.583665 3.57306 -3.915441 4.6427197 7.1461043 -7.0214076 0.75987154 10.530794 4.6107073 -1.2949553 5.230618 -0.48952872 -10.529156 9.333547 -9.7125635 -3.0482934 -4.367993 -7.6159062 -3.3629782 -1.2207417 0.48489672 11.352225 -2.9952521 -5.5863547 1.3782108 2.75335 3.24015 6.370863 2.9320915 4.82782 4.401267 4.3306403 0.688799 -0.9616562 -5.071514 5.873944 6.03933 -2.717982 -1.7216833 -6.9506717 10.750761 -7.0819893 -1.6629132 6.317183 9.799706 0.27847883 6.081081 3.1431074 -1.1734686 0.82477474 -1.1793509 -1.8687167 -7.4606695 -1.2929244 2.3401933 -1.4521631 -0.29917789 3.4324927 -3.255067 2.4002178 -0.48163772 -0.04664007 -0.29892024 4.000955 -1.0918869 4.525025 -3.219937 0.3295964 -3.7726526 -0.98422825 -6.596581 9.563303 8.615403 9.565389 -0.08720504 -5.0669694 2.3496118 2.670132 0.2668632 -4.7574306 2.389945 -4.5683126 14.450511 -5.3835206 -4.6224003 -10.464235 -2.1753292 3.0363247 1.3385972 2.4691586 -0.44056162 -1.5342098 -8.343291 1.2346643 -2.747543 -7.328635 -8.787389 -3.7610712 6.319258 2.198469 -3.6586702 -8.872816 -2.0409007 7.929298 -8.238493 -4.0547404 -1.4761648 -2.697489 8.607389 -8.861123 4.376912 4.859756 3.969632 8.227047 3.491307 -3.9007273 -6.958655 -1.5909048 13.488995 -9.464975 12.986598 6.8071523 -2.2319915 4.170448 9.074331 2.9720397 -12.778157 5.491785 11.633433 3.9486303 -1.2747252 -5.3479953 4.901597 9.082737 -1.7376946 -0.67665803 0.3804827 5.6571536 9.31846 -11.184593 -5.124623 5.551905 -11.432488 2.752462 10.290891 -5.277047 -11.328466 3.231541 -0.86250067 -3.354385 5.5615773 2.1920965 3.944843 -10.207098 -4.7394614 -2.86065 -9.303514 -3.027608 3.4490979 -7.6283793 14.935618 3.252265 -3.323176 -4.022699 -2.1307864 -4.59627 10.277332 -2.2768376 4.8665986 -6.775586 2.8595867 2.0566642 -6.4276943 1.6027447 9.457764 2.4937518 -3.9784973 -0.9631252 7.8073525 0.24048701 -7.124614 2.50909 -2.6207848 1.8190563 14.863958 -2.804763 0.5544612 -5.359227 -5.0362644 -3.1893396 2.5362384 -1.0829985 0.7798666 -0.40438443 5.457427 -10.546541 3.1682405 4.7995076 0.80688465 7.1732655 -0.42067936 0.052577116 8.750832 7.8268857 -1.7620558 9.454356 2.588001 4.6427007 7.3623834 6.132645 -4.2232957 1.991836 -4.51552 -2.8779004 6.818415 -13.711204 -11.20662 -4.27768 -5.1197376 0.63441247 8.141628 -4.503495 2.6229804 -1.8709065 -2.7228618 9.965163 4.6766973 -6.050803 -2.0444894 4.6345453 -1.9515929 2.9180703 3.1515841 -1.5237513 0.07815468 -8.0246105 -6.531491 1.8997555 -2.2038605 -3.1039183 7.4281645 1.3631059 -6.9764423 -0.2639096 3.5264196 6.8853574 9.620917 -0.99875945 -6.98754 3.498783 7.3829494 -7.042571 1.1403506 -7.721838 -5.28531 -1.2709315 -7.8043966 6.6110897 -11.684848 -2.8279288 -3.8255327 1.4061915 2.3462868 5.0694385 1.142461 -1.0080063 1.9420269 9.571863 16.960966 -9.212773 2.7062438 3.1747093 0.118418306 -0.8493758 -11.114664 -9.176974 -4.025991 9.462769 3.7376904 -7.115291 1.0851212 -4.172522 6.000397 -2.9457443 3.1898305 0.3809227 11.512084 -4.522744 1.9563929 -9.607356 0.93403506 1.2090032 0.1770188 7.3320622	N-{2'-[(4-fluorophenyl)amino]-4,4'-bipyridin-2-yl}-4-methoxycyclohexanecarboxamide is a member of the class of bipyridines that is 4,4'-bipyridine substituted at positions 2 and 2' by 4-fluoroaminophenyl and 4-methoxycyclohexanecarboxamido groups respectively. It is a member of bipyridines, a monocarboxylic acid amide, an ether, an organofluorine compound, an aromatic amine and a secondary amino compound.
145864754	8.097018 7.2686887 -0.34791997 -3.855556 -3.423677 -7.5412073 -7.159439 0.4483568 2.1796782 9.584734 9.089789 -7.2668223 -3.1550338 10.941861 3.839401 1.1878054 13.646425 -3.0257847 -11.963455 6.7873926 -5.65793 -11.533219 -9.165896 -0.36012393 -9.62281 2.44338 1.2316431 14.854229 -0.94840115 -7.213765 0.9757149 2.6050637 -0.5037229 6.5950265 11.489575 -0.30290988 -1.3855044 6.3381376 -5.2742763 -0.15542942 -8.041434 2.8285024 11.908307 -2.1869981 1.4058551 -2.3916056 4.6863546 -3.131204 -3.3421304 6.1987023 6.80118 -5.8273273 6.6426516 -1.8633918 3.1959996 8.503164 -3.34435 6.282791 -3.208594 -0.04912155 7.7074676 -7.789654 -4.5578165 11.683749 -4.045614 -3.6989965 2.926735 5.685096 1.7216291 -3.7752702 -6.198713 2.2445526 -5.679162 0.9949844 4.0183554 -5.941842 -4.367913 11.675022 4.9350433 5.0856967 -3.018438 -3.4362535 -0.95087546 7.240533 2.066828 -7.578743 5.355919 -4.5692196 12.970327 -5.2858477 4.7941265 -3.1650708 -4.798007 1.6660601 -2.6584237 5.2649865 -0.14892386 1.8628664 -5.043238 -2.5385535 1.3470564 -11.348783 -10.107316 0.11166482 10.7556505 5.074051 -7.437571 -9.040838 -4.4558454 7.149678 -9.503133 3.9476583 8.001957 -0.67118686 11.889444 -7.6645575 -0.965903 -2.313405 5.9928703 8.825321 4.361391 2.3282506 -6.3944774 -2.0496383 9.274611 -12.279174 9.477825 4.797256 -5.8399463 7.6984644 1.1322538 3.5160835 -10.324136 4.077483 11.242492 4.253296 6.3324184 0.45998374 7.1323433 9.330036 -6.042001 0.16568913 0.63645786 4.136384 3.1368635 -4.0564284 -6.991144 6.9631925 -6.506416 0.35704994 0.053574447 -0.31228954 -8.490719 1.6079907 3.9370682 -1.0944315 8.072507 4.1010857 5.6612787 -5.617126 -7.539998 0.9423483 -6.8257313 -3.5048306 -9.519748 -2.5213125 13.612806 2.9284883 -7.0322676 -5.1528897 -0.9233577 3.622901 3.2398956 -0.48774445 -3.170719 -2.3744645 0.6634045 8.999477 -1.5363786 5.1557946 -4.1171274 4.080117 -10.583652 -0.7466109 4.225617 -0.8041389 -2.0433824 -1.3039712 1.9532259 2.0440283 8.136987 4.3727508 4.2015047 -5.252668 1.6281577 2.2916565 8.422242 -1.1695265 1.0460876 4.128567 4.8837814 0.033156194 5.3818846 8.709108 6.1288657 5.0751543 2.9502647 -0.26252127 3.2646418 7.97013 0.65999395 -0.05384838 -6.9076076 -7.474358 3.0080063 2.9764483 1.7184634 -2.0633569 -2.0456305 0.34489357 5.7885323 -10.002583 -3.731169 -1.1473467 1.834029 -8.869187 -1.5846304 -0.92408705 2.0966854 4.1996956 0.48474 -0.012837427 6.130924 1.5045332 -1.3962963 3.0566196 1.6600742 2.0235398 -0.62161154 -9.488007 -5.3829274 -3.7590384 -7.086835 3.1611538 -4.378754 -1.9924927 -1.2460562 5.9271455 -2.4016106 -5.6632023 2.8123028 2.32926 -2.0390415 2.6498706 -0.5369259 8.503451 4.405716 -5.6919107 1.1703804 0.6103746 -7.2509212 0.4725861 -3.6769614 2.1177356 -6.8967776 -5.2406373 0.060031377 -2.3969295 4.8695803 0.7492193 -0.293812 -1.824504 -3.8141768 7.8257556 11.789151 -0.4142313 -0.7120455 -0.9986659 -2.626261 -5.114267 -10.158993 -6.160443 0.24043047 3.0944421 0.53884995 -10.847413 -11.56532 -2.1903698 12.439676 4.734692 1.7715034 -2.9357862 15.468382 2.1323776 -2.7226453 -12.771473 2.4058406 -3.0986629 3.1570222 7.5019183	Digoxigenin(1-) is conjugate base of digoxigenin; major species at pH 7.3. It is a 12beta-hydroxy steroid, a 14beta-hydroxy steroid, a 3beta-hydroxy steroid and a 3beta-sterol. It is a conjugate base of a digoxigenin.
12877783	-1.4026867 0.7850004 -0.30949274 -3.2862282 2.5324752 -5.4281325 -2.3999112 1.46372 -4.1742663 1.6603951 4.887611 -5.4971533 2.0711296 6.7649183 2.1863222 -1.8613132 -1.7288377 -0.09731031 -8.024392 2.085799 -3.9392357 -4.7106843 -1.6376936 -4.0592647 -0.6588963 1.8750455 -0.81970006 5.3409114 -1.4640956 -4.6415524 -1.2516236 -3.820315 1.2249981 0.88641155 0.5793541 3.3451288 0.26883253 4.1689153 1.1036375 3.5159461 -2.7243638 -0.8305892 -0.07245666 -1.6604694 -3.7758434 -0.30837256 5.1534348 -2.0407984 -0.17179856 1.9666559 4.783903 -0.2284179 3.3204594 0.8585012 2.1460915 -1.2750264 -0.32875794 -2.428933 -2.8317297 -1.0519739 -1.9002873 -1.715179 1.3030127 1.2266713 -1.5094748 2.6140215 0.4588731 -1.1696197 -0.20237464 -0.7608656 0.21164495 2.6443813 -1.9040209 1.1536008 -1.1857929 -0.14527664 -4.2134037 1.162829 1.8715267 4.5225687 0.2983746 -1.4894546 -0.4983238 0.6894158 0.14839661 -1.5006446 2.2284203 0.31810308 3.4528983 0.47279537 -2.4269245 -2.68837 0.506714 -0.8649837 -0.81970537 2.2747502 1.2820541 1.3284647 -4.3033137 0.12200269 0.40141717 -1.7803298 -2.5704248 -2.2122917 -1.0253029 0.28123608 -0.36086923 -4.1171293 2.4531927 2.5560033 -3.5995796 -3.8477333 -4.689106 -1.4442775 4.900524 0.99507964 4.242247 1.0643756 1.6127961 2.9146395 2.8410332 -1.3442924 -3.1468356 0.35870016 3.113696 -7.999246 4.5675473 8.188302 0.38297904 1.1496838 4.3651094 -0.5902866 -4.7888503 -0.08073362 3.074949 3.8105752 -0.36306527 -2.6772585 5.4847627 0.63839287 -2.064116 1.0856115 1.3660855 3.4103498 7.7808714 -5.4415927 1.1164943 1.4412086 -4.4539976 1.1501049 4.4554725 -2.7003767 -10.727134 0.6746876 -2.0805178 1.3131522 2.1601214 1.3133487 3.0920382 -2.8378878 -1.8372788 3.5265365 -1.241088 -5.1709094 4.263497 -4.0065064 4.907126 4.488257 -0.46132165 -0.00023052096 1.1986691 3.7126331 3.0209603 1.8872185 2.1356533 -1.8752847 6.8301826 0.5006036 -4.829474 -3.68667 6.10949 -0.0346988 -4.474378 -3.7197442 4.516283 -0.3919726 -7.1498103 2.6027768 -1.1287498 2.5315077 8.464765 3.2640467 -0.18122117 -3.2959332 -3.2439127 -0.77855134 0.5033699 1.9911318 0.33607686 -1.6350515 -0.9539198 -4.921883 1.0807667 0.05508742 1.1327223 0.45018017 1.1784765 -0.92949694 5.368737 2.3478622 -1.4519298 3.0093598 0.24562946 0.5639273 1.7304833 2.0181088 -2.8358178 3.1905475 1.3536826 -2.1214864 1.2116367 -2.903367 -4.5971556 -1.3661743 -5.6341834 -1.109929 2.217181 -1.5773741 -0.6884262 -0.91078746 2.973922 5.63714 -0.8990508 -3.0614352 1.4153991 0.5319848 0.41982633 -0.34193724 -0.26461333 0.20819825 0.1789428 -0.6571233 -0.3033319 -0.6991031 0.9472318 -2.366507 0.15402175 1.3833047 -2.358099 1.2007542 0.5528091 6.4605775 1.1407328 1.8959285 -2.8504252 -0.25252187 2.9842844 -2.4073737 -0.36040008 -4.169194 1.4293617 -2.9870918 -2.8815958 0.021621443 -1.6689521 1.4341246 0.6772535 -0.666196 2.5493155 1.9180847 -0.94282323 -0.32692412 2.399857 6.9450397 6.7206354 -3.1206896 3.1105402 3.0822172 -1.0400311 -2.6624873 -3.9755256 -4.7322974 -3.832037 4.2825785 3.549055 -1.1009109 4.178374 -0.5379439 2.790987 -0.59881777 5.883051 2.9926076 4.1317616 -3.6772926 0.5396245 -4.489579 -1.3231812 2.1927428 2.6164036 2.1308534	L-tyrosine betaine is an L-tyrosine derivative obtained by trimethylation of the amino function of L-tyrosine. It is a tyrosine betaine and a L-tyrosine derivative. It is an enantiomer of a D-tyrosine betaine.
73416488	-2.0666552 5.4588523 -1.665764 -4.2197223 -1.4061792 -7.7396894 -6.945374 4.3162513 -4.9437747 3.5341244 6.753227 -6.819904 -0.6373882 6.597108 4.1402965 -3.9977872 2.8833582 -0.20987977 -10.039654 2.651987 -5.336219 -4.1613307 0.017610833 -5.5092473 0.5214245 -1.9129491 -0.9950359 7.76846 -1.5523477 -6.05829 -2.6495552 -3.6013865 2.5043278 1.1879983 0.35342112 5.537726 1.5834665 3.1011665 -0.04765886 2.0675 -2.6032429 1.2547103 1.4924006 -5.2721353 -1.8212925 -0.68619174 7.6642365 -2.873193 -0.8548756 3.642738 7.773509 0.68888515 3.1748953 4.0944066 -2.5335522 -1.0268388 -3.0917153 -6.09639 -4.6966887 -0.15377453 -0.909282 -1.2273258 -0.37707895 0.9898615 -2.1423936 4.2690854 1.0185152 1.3188887 -1.2225652 3.0181265 1.4259695 2.1693027 -3.3435326 0.8386442 -3.2811744 -2.698838 -4.252603 7.926014 6.1613135 7.646537 0.016654074 -4.401381 0.90828454 0.8849117 -0.8240938 -3.0133798 1.6986976 -1.9430236 7.9262795 -0.32917798 -0.99125934 -6.497086 -0.6477674 0.9153873 -0.428019 2.6345224 -0.5806921 -0.34027153 -6.609116 -0.5173242 -1.9293835 -5.173132 -6.1339436 -4.5356274 2.3642766 0.66303045 0.08262412 -2.745999 2.637105 -0.6918813 -3.3657844 -4.110096 -5.5891695 -1.2899344 6.6744995 -3.8305426 2.8544743 1.039119 1.5906262 7.2470613 2.661714 -0.4902076 -5.1661386 -2.4244156 7.2440934 -7.306532 4.5175724 6.9207783 -0.6890464 0.29703656 6.8315735 0.9954952 -8.924341 3.4224231 7.4152036 3.7216833 -3.5756342 -6.924263 2.639744 5.23315 -3.3497899 -1.5674226 -2.1866472 6.6484237 12.112369 -7.1488013 -0.123332754 2.0590322 -5.724617 -0.4290926 8.83231 -5.806981 -14.988276 2.9304304 -1.5085073 -0.91164577 4.420716 0.15055168 0.69327784 -8.079104 -2.0246787 0.2731469 -2.5465827 -5.4475894 6.4850917 -3.3301733 10.721369 5.106439 -3.6671205 -3.1634436 -0.61470836 1.1695678 6.732325 -0.5753705 2.242897 -3.1845932 6.8153796 0.38749355 -6.4408026 -1.9164928 7.7275605 -1.908161 -7.6400347 -1.72794 2.0805345 1.2619082 -9.029335 5.531576 -0.41686046 0.08286332 7.1971197 0.6301961 -0.36521965 -1.7706274 -6.5776687 -2.8830724 5.6364965 -0.0839641 -1.9770468 -0.58043563 -0.94483423 -10.072595 1.5912521 5.073282 0.66426456 -0.16176751 2.0389574 -2.9529884 6.873518 2.8773134 -1.7970529 7.1638484 1.5510846 1.3480117 4.706672 0.16759115 -2.3751414 3.8928611 -0.74959415 -2.7429326 2.1117322 -6.157052 -6.2833896 -3.037852 -8.6539 1.6789807 8.242846 -2.38209 1.1494097 -3.218834 4.129486 9.505167 2.8772733 -1.2683067 -2.0967402 -1.8358394 -2.8052456 0.14197114 0.20615135 -2.2320282 1.037237 -5.597464 -5.523336 -0.71084225 1.2000488 -2.6106482 3.4451303 1.0997782 -6.677614 2.1023521 2.359913 6.4920936 4.8700337 -1.0966856 -5.1101007 -1.2514682 5.0838075 -3.6422987 1.4670587 -7.3411207 0.3995219 -5.0710244 -3.4779642 4.0207458 -5.641435 0.60002816 -2.915056 1.3915336 1.9163138 4.4866657 3.5771194 -3.183186 2.18641 10.863861 11.495561 -2.3171709 3.810193 4.9653277 -0.13265003 -2.082257 -10.358824 -6.342773 -5.7259603 7.3080807 4.766087 -2.7443597 4.544255 -0.29912347 6.296605 0.6560298 4.038894 2.6164997 6.3889093 -4.625649 3.0668044 -5.5369315 1.7516905 1.6062231 2.2001486 4.275325	(S)-warfarin potassium is an organic potassium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin potassium, an anticoagulant drug and rodenticide). It contains a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin potassium.
70678727	4.191445 8.595322 4.7172685 -17.052055 4.601319 -11.367817 -5.9100056 12.825748 -12.501422 6.215961 11.753193 -19.66427 0.6990676 -7.580303 -4.665945 -8.24768 -5.7443066 10.603908 -19.72258 -1.4918609 -14.006399 -9.315231 0.046459883 -28.910603 -4.333747 18.450611 2.110401 15.527195 -12.213153 -12.240499 3.8382976 -11.649804 -2.0677242 12.757457 13.688643 13.022658 -12.765745 30.431376 -6.5230403 16.420702 -6.232457 -21.013157 -1.5051041 -4.097025 -20.81682 -0.8679104 -6.713506 8.812821 -1.844639 16.18514 14.851091 8.508638 12.356666 11.665641 10.931076 -15.361469 5.675314 -1.2133381 1.4328539 -6.6434116 -4.406286 -24.084866 5.376836 26.758915 13.477007 0.9360596 -1.3894559 -2.8094716 4.0546975 -3.5195255 -1.773166 -3.9868035 -9.211648 13.075649 -5.750037 0.72004867 -1.3174922 11.301608 1.9951283 2.887932 -16.30564 -5.137081 1.4078277 15.183958 5.890971 -2.3917658 9.447676 7.433643 26.714752 -11.0338955 5.8312235 13.085705 10.727522 -2.4073875 3.845535 -0.6334115 2.0178127 0.81625766 10.048664 17.874285 12.140452 11.350526 -11.027954 -2.2279382 -17.124039 9.542759 2.3847637 7.3068476 7.5027742 18.870895 -10.638601 11.737849 -16.453411 -3.7149653 4.5298753 -4.2789803 -3.8590503 9.160325 13.216575 21.167677 23.902817 10.29724 -17.978083 -0.97337276 7.85605 -28.831955 14.464433 23.588297 2.744227 11.93812 24.507626 -13.188717 -8.460062 9.97484 14.72239 -6.848575 9.174998 5.5598807 29.573475 -3.7894514 -15.531025 2.3386707 2.4844398 11.537841 24.479008 -31.976036 -11.056954 23.14506 -17.152523 3.363488 7.6765375 -0.41115296 -14.322286 7.422016 -11.719278 7.9054055 13.381093 22.198038 31.043291 -1.0874618 -20.209808 3.5460174 -13.3468895 -16.548473 16.517488 4.1617713 13.941226 18.150276 -8.874271 16.4767 7.9825797 19.795277 -3.0440419 0.25314504 -6.6734204 -1.6000506 30.433191 13.616165 -28.962488 -31.14902 1.8679978 2.5613656 -10.688008 4.9280863 16.020954 9.953801 -3.0156066 0.9438911 13.008271 20.800583 5.6541924 26.573357 -7.8834715 -1.6714537 -1.2229886 3.5122404 0.6943556 15.70642 11.406849 2.5258434 -14.015838 -1.8597722 8.075411 7.6790195 4.7334075 -17.970482 0.8136105 1.3891532 0.09568782 1.0111046 -6.9804792 -2.7843673 11.307584 -18.322699 -0.6005622 -0.13435662 -17.106483 -2.7863922 18.388573 -8.990571 -7.502712 12.086632 -9.845634 10.234853 -38.36015 4.280509 -11.009731 1.0628173 -15.913614 18.249865 -1.5690551 3.4988189 -13.472947 -8.59439 2.419114 -0.48494196 22.94731 2.6831398 -9.631541 3.545104 -1.7602687 -8.209079 8.10088 -5.760454 10.021578 8.704707 5.2248483 -7.1274586 -9.060037 16.618454 13.27541 -1.7058917 -2.232301 6.5167184 2.7481928 -7.72452 12.556901 -16.245966 -15.1605835 -8.189861 3.6587174 -12.619929 -1.090393 -9.000575 12.055945 -0.48846763 1.7153819 -14.132835 18.008398 -7.776056 -10.692375 -9.2251 0.5523163 4.4251127 3.1983364 24.003534 -10.118462 -10.040075 15.615363 -8.709838 -11.114754 -2.528826 -5.4816203 -4.6749234 20.993935 8.276167 2.2485924 0.4612376 15.01699 12.517807 18.344086 4.863954 14.293535 -2.0484447 6.548167 -17.904324 11.331843 -0.8361647 10.452767 11.763204	N-hexacosanoyl-C20-4-hydroxysphinganine is a ceramide that is the N-hexacosanoyl derivative of C20 phytosphingosine. It is a C20 phytoceramide and a N-(very-long-chain fatty acyl)-sphingoid base.
25203768	6.9632254 28.90717 7.438184 -19.692842 5.3115444 -41.10061 -1.9900068 20.01022 -0.6776716 15.104188 15.882423 -30.118279 -9.1044855 -3.0012536 -0.92699325 -10.820231 4.1356077 4.5597486 -55.35278 20.453943 -28.337412 -37.887287 -16.108301 -39.609867 -19.762848 20.227303 8.805829 31.611357 -15.41964 -23.205042 6.4713283 -18.130327 -3.7434123 28.68678 38.118294 17.488485 -16.00276 51.068874 -7.9109325 18.420504 -24.034332 -8.848389 -2.236795 -6.646795 -35.42057 -2.530118 -6.5843325 15.539871 -5.731389 41.78928 31.780397 7.5442176 25.975494 17.195156 30.547094 -16.225761 4.3711185 12.207653 -6.626181 -14.659256 5.832811 -41.279312 13.39547 48.475426 6.887475 2.570237 8.598752 -1.7538283 11.799479 -8.89156 -1.1619227 3.7933302 -33.20874 24.281656 -4.9276214 -1.2039413 -25.135218 30.802372 3.9169292 12.889932 -34.257015 -15.796326 -3.725629 21.11817 13.067105 -12.496869 23.888674 13.764991 47.135246 -16.507225 3.7902117 14.605909 11.651788 4.159612 -2.7273788 -0.08487192 18.493912 -3.5001223 12.64896 11.156453 29.492102 13.153557 -33.63716 -9.821477 -11.447259 13.621086 -2.5283322 5.289293 8.287219 36.067696 -26.197424 13.720545 -19.54437 -2.2494707 24.014837 -12.681464 -10.238007 18.486404 29.663887 30.054388 37.379063 14.490809 -40.46379 -7.588843 18.428827 -54.47931 41.235916 43.06039 -13.915237 26.952478 33.421494 -6.8245564 -33.133392 35.472656 48.360558 -6.8304243 16.840221 4.3271837 59.096718 14.275728 -24.525146 -0.019966707 -0.76500285 21.677269 57.513695 -53.449314 -17.979834 49.117283 -33.499184 9.177457 19.17414 6.492048 -36.00522 11.300811 -11.752258 19.583612 44.72342 44.724422 61.441563 -8.919837 -47.95883 4.7245536 -31.444626 -19.883375 23.377304 -5.996202 56.438923 29.264565 -30.694572 16.837473 20.541418 40.63238 11.500223 -1.4415178 -12.474909 -0.20894136 58.767555 33.715866 -33.46324 -37.938286 -6.897005 2.669906 -29.168722 6.8136635 25.519857 10.920147 -4.9082713 -4.965509 22.37883 22.496073 19.303013 44.10928 -1.0299325 3.7362072 0.23290664 13.50607 11.971833 17.715305 11.156796 4.778434 -21.897146 -7.1665215 20.52505 27.526945 15.705407 -17.957771 3.0095668 0.4813 5.8264766 19.881737 -0.541065 -6.3406487 3.3103309 -23.31869 -5.575301 7.9816866 -24.791449 -5.708585 32.133183 -15.601541 -13.365185 15.85721 -13.769901 28.007328 -56.483658 -7.96477 -26.827114 12.472412 -14.762851 25.469383 2.7250993 12.682964 -12.525041 -13.920746 4.104393 0.96124494 43.72688 -0.6698766 -30.964018 -10.578654 -2.6972048 -5.8955936 9.204682 -10.993687 28.181366 6.510995 1.2808757 -16.711805 -15.24271 12.492529 24.254341 4.9062076 -10.258281 13.361852 5.5301366 3.2107403 17.7536 -37.28523 -21.618063 -1.8349406 -4.0812445 -23.88862 3.3175175 -14.727775 22.006094 -4.9022875 11.503224 -12.155315 32.478107 -15.346722 -7.2169633 -6.0232735 3.6670132 1.2997261 27.7752 41.86315 -17.03311 -26.8631 24.17562 -3.3475132 -12.588731 -6.8238096 -6.104098 -1.1770399 33.4575 -4.409814 -0.2823032 -7.7327824 26.835474 8.782858 29.68098 -9.517869 41.055553 -9.111454 9.390291 -47.20833 5.3941326 -4.541408 22.467728 24.283878	(KDO)-lipid IVA is lipid IVA glycosylated with a single 3-deoxy-D-manno-octulosonic acid (KDO) residue. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)-lipid IVA(5-).
91854406	-4.956355 8.111126 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824731 -6.4861226 -11.610264 6.0927653 6.210119 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366787 -15.0478115 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.166449 4.099534 11.65404 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.8342877 -13.337428 6.024906 -2.0362947 1.4981009 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.35718 9.783367 -4.093353 13.600583 3.2138393 20.038912 -0.41594744 -4.75175 13.490626 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957155 4.747697 -0.79038656 -8.881934 -22.732826 13.487684 -0.31028917 2.82367 -13.293354 -9.887864 -8.037347 4.248757 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266818 -0.31229553 6.442786 -2.96637 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958442 -0.95787597 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.157318 7.9028873 12.826271 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257682 0.54571223 7.1940475 -17.730225 22.747011 26.900908 5.0258827 5.823395 -4.662908 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.0942955 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.9436045 35.48847 10.67499 -15.675986 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779517 1.0429623 1.3834078 -4.3403487 3.0244102 -10.050365 5.018941 -0.652699 9.544186 6.772223 3.7284 8.288074 0.8703672 9.529584 3.0175488 1.7790236 3.1550963 3.2426007 0.31477743 -2.7119968 6.910839 17.615334 6.106352 -1.4076209 -1.6065607 0.8984368 -0.24386126 10.032387 2.6191208 -3.27968 -8.916222 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291823 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754895 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601089 2.405508 -8.785032 -4.2295365 -2.2563262 5.117706 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.51759 0.6351233 2.4410272 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350575 -2.4357896 3.9907255 0.6903733 13.142957 -12.096896 -7.104081 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.48164 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GalpNAc is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-beta-D-Galp.
56834068	-0.53288054 10.831102 -3.942513 -5.057914 -0.6718668 -11.777726 -9.243432 3.8131523 -6.915644 4.619049 8.911934 -7.8659754 1.6414775 10.569923 5.934814 -2.5535939 6.5592628 3.001088 -14.816109 6.4917927 -5.041036 -5.712732 -0.5983546 -9.193046 -0.7834766 0.898368 0.7406978 13.54421 -3.26307 -6.31623 -2.208572 -3.967682 4.151094 5.9485292 3.4013774 6.973326 3.41692 4.581051 -2.3263109 0.2966659 -3.941596 1.8468455 3.39896 -6.003641 -4.7764077 -4.0601645 9.266872 -4.799883 -1.3381242 5.8451424 10.220437 1.7953972 5.84282 4.982441 -3.4969823 -0.081636645 -6.4698744 -5.1406913 -4.851473 -2.2137046 -1.1413333 -3.5957086 -2.3570025 6.4075766 -0.64348525 1.2814264 0.61700636 2.9696918 -0.40899593 1.8020022 3.1437314 4.2219076 -2.8126168 1.4725521 -1.523551 -3.4300556 -8.037042 12.55217 8.586533 9.348124 1.1743289 -5.4625196 2.4893868 2.5325239 -2.0828927 -4.0385036 0.068268865 -6.0521326 13.113494 -4.3332515 -0.2984805 -7.8072157 0.8276732 1.574305 0.3901521 3.4560566 -0.85890913 0.4349857 -8.079863 -0.4145209 -0.23903832 -8.157275 -10.187288 -5.1856823 4.612034 3.9501934 -2.4615765 -4.581101 3.5673707 0.16194487 -4.9385643 -5.456866 -8.184693 -3.7783036 7.9238467 -5.7042246 1.7004235 0.896527 2.479857 10.9074335 5.970533 0.4705891 -6.5784626 -2.0051386 13.055815 -13.487531 7.889479 9.53024 -3.917305 2.9435222 8.105192 -0.58289933 -10.923459 1.1627417 12.246741 4.1291575 -2.489045 -6.0976505 4.853825 8.145905 -4.378871 -0.2728528 0.46159172 8.740983 14.73519 -11.680206 -3.551422 2.7945535 -10.839978 2.1894512 11.557568 -8.201878 -21.12621 4.8045874 -2.865013 0.40126964 6.4236627 2.3455315 2.633554 -11.791082 -5.8944793 2.767367 -3.1405475 -6.082647 7.4108233 -3.0410688 15.605759 7.28303 -4.4867067 -5.8696113 -2.7724082 1.6432765 8.03376 -1.3988256 1.8109666 -3.5218732 8.666072 1.0347236 -8.829533 0.5198515 8.508947 -1.4414325 -12.442214 -2.7661088 6.8927693 1.306795 -9.781891 2.8492155 -0.16401508 2.912997 7.245787 1.6627887 0.64930063 -3.5770144 -8.45501 -0.79274195 9.107574 0.1720415 0.30612516 -0.19688857 1.2896152 -11.857351 3.8979073 5.9537272 2.7546403 -1.0930121 0.51702625 -4.7919426 8.883106 2.3429344 -0.76890934 9.886388 2.0255935 -4.1830683 6.8715982 -0.45288622 -3.0255444 1.8582749 1.5370973 -5.580768 3.4737904 -8.137834 -7.5226355 -0.5273541 -13.260461 -0.07679865 5.6590757 -1.828304 -0.4632032 -1.7326912 6.3297157 10.47052 4.607763 -2.3823788 -3.1796453 -1.7937336 -1.9953928 -0.5066342 -1.5049535 -6.4507484 -1.8878427 -8.995266 -7.4068847 -0.716143 1.172091 -2.9158015 1.9198478 -0.75794256 -6.272497 4.099899 5.322823 10.259198 3.1727843 0.6445699 -3.8988016 -1.7840779 9.142708 -7.522525 -1.7916126 -7.4872427 -1.2502435 -7.249544 -7.621473 2.214519 -8.446944 0.21779981 0.8150358 -0.18531501 3.0896528 4.7097335 2.553919 -3.60856 2.1004486 12.952281 11.6543865 -0.07548039 4.8038173 6.8966804 1.3616655 -3.00765 -15.824819 -7.3772173 -7.343861 9.409821 8.567547 -4.454697 3.4292843 -1.9691212 12.101476 2.5715625 2.8751242 1.6227225 10.677106 -2.8585596 2.5750766 -7.7788157 4.9133773 -1.6440037 2.829431 7.2687855	(+-)-chartaceone B is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a 6-carboxy-1-phenylhex-1-en-1-yl group at position 6. It has been isolated as a racemate from the bark of Cryptocarya chartacea. It has a role as a plant metabolite. It is a dihydroxyflavanone and a monocarboxylic acid.
439562	-1.6980232 4.671739 -2.8360689 -0.5337688 1.0866892 -5.7467318 -6.132041 1.1832963 -2.8926356 0.70172614 3.4382355 -4.605943 0.89148116 6.6362085 3.3276517 -0.30244035 3.0237823 2.4947689 -4.989385 3.2282808 -2.6886544 0.119211614 0.8008709 -3.8992474 0.31108508 -1.5558555 -0.87148494 4.783319 -1.882122 -3.634502 -1.5219967 -2.2798011 2.6827016 2.5630307 -0.8434454 3.10258 2.6655974 0.7996835 -1.3958865 -0.6150939 -0.6119282 2.0621064 2.2348654 -3.5196764 -1.2094882 -1.6257775 5.7348347 -1.6887084 1.343276 0.29086465 4.1947255 -1.0576335 1.9763373 1.2200388 -4.6149235 -1.6030133 -2.9643464 -3.88367 -4.3413286 -1.0783224 0.0067730993 0.88886315 -1.1842016 1.0452994 -0.6085733 0.5032561 -1.8983259 2.349597 -2.5334435 1.6402694 0.5930399 1.1113607 -0.36073697 -0.59753114 -0.39979333 -3.3755734 -3.1206563 5.783627 6.252763 6.650369 4.6442113 -2.6603556 0.5481621 2.594694 -2.2214665 -1.1847541 1.8957487 -2.907854 5.5504007 -2.0909855 -1.1973795 -4.4642706 0.8125948 0.6974814 0.10137825 3.8050387 -1.1381587 0.21137723 -5.718785 0.40894675 -2.772918 -3.690248 -4.202911 -0.37357414 3.221512 1.1148633 2.0143592 -3.6337926 0.033883832 1.2614911 -0.3613341 -3.7551284 -3.7788727 -2.6718874 6.1499705 -2.8233237 2.3324242 0.31104234 0.48838162 4.2347727 1.1408209 -1.2559212 -4.9542403 -0.41476434 7.1058617 -5.369884 3.6930687 3.002072 1.5533304 2.5692356 2.7342062 -1.424742 -6.048317 0.57796836 5.5641437 3.6009765 -1.1598687 -4.0701137 0.04009655 4.949078 -1.8990629 0.094516605 1.0685844 2.0634227 8.5160475 -2.5298917 -2.1320906 2.5040932 -3.6608841 1.7330905 7.698283 -4.6176085 -10.854868 1.123846 -2.3112786 -1.2025557 2.483623 0.5933992 0.14900213 -5.5474877 0.30852616 -0.25317377 -5.3734827 -1.585734 3.7291486 -1.9027585 8.335166 3.3268452 -3.1343424 -4.697292 -1.343806 -0.8193126 6.2900496 -0.6353788 3.70792 -2.7978117 2.3658226 0.9336028 -4.2639155 3.1045787 5.7241554 -0.9704332 -3.7353928 -3.6538541 3.4275198 -2.7710743 -6.237484 4.6258154 -1.9995389 0.5557141 6.799526 -1.7502263 -0.66677344 -1.6771338 -4.9407535 -0.74909526 3.4733915 -1.750149 -0.91334283 0.575387 2.8508391 -8.262545 0.9490342 1.4239554 0.87884593 1.3947537 1.7931015 -3.9151103 4.9026318 2.030491 -0.0015023798 6.7727885 1.3536248 1.8347809 3.8724713 0.2312704 -1.0065808 1.7846287 -2.6055324 -3.2648878 4.069915 -8.907643 -4.00196 -5.035404 -6.318166 -0.6234517 4.699152 -3.1783605 1.916952 -3.2918684 2.9321678 7.583312 2.7793345 -1.317738 -1.6961243 -0.7939246 -2.4753208 0.74514604 0.6541482 -1.3611506 0.761552 -5.9395328 -4.394278 1.2597444 -1.2129482 -2.5475514 3.0579028 0.70564747 -3.2051778 2.7245069 3.3353314 7.267674 2.9211135 -1.6008124 -3.3966856 0.026210949 2.461031 -3.2180715 -0.3754374 -5.850834 0.20926678 -2.852471 -6.664294 1.7733327 -6.118814 -0.902657 -1.5309904 1.1012346 0.8973981 3.8694205 3.0402393 -2.8004522 0.1786285 7.75629 6.850648 -3.1410136 3.1805298 5.4080725 -0.8323583 -2.0187337 -6.6673617 -4.6185126 -4.6038213 5.702349 3.4466584 -2.659167 2.516277 0.17637914 3.126176 -0.6194833 0.51932824 1.5507598 6.946104 -2.7317886 2.6210349 -2.6860912 1.9154371 -0.19672215 1.3354744 2.7284412	Pyocyanine is an iminium betaine that is 5-methylphenazin-5-ium which is substituted at position 1 by an oxidanidyl group. An antibiotic pigment produced by Pseudomonas aeruginosa. It has a role as an antibacterial agent, a biological pigment, a bacterial metabolite and a virulence factor. It is a member of phenazines and an iminium betaine. It is a conjugate base of a pyocyanine(1+).
129011086	3.3363504 7.1282706 0.9054437 -2.627368 -2.7767403 -14.655295 -4.1805396 -0.61908716 6.493322 5.6894593 6.216351 -7.749937 -5.039534 12.472704 4.9329376 0.4290649 9.736458 -3.8763752 -15.927591 10.358168 -8.118118 -11.116613 -8.436667 -6.18327 -7.896642 4.1758647 1.0731174 13.973058 0.719574 -4.322208 1.6819892 0.9724512 3.5222075 8.599509 13.172741 -0.20815375 -1.4282348 7.0351996 -0.5354976 0.1646851 -10.356627 2.9805477 5.554508 -2.231814 1.7165515 -3.0064807 4.648203 -1.9594362 -1.9279654 12.47174 7.7631626 -4.134916 7.1252623 0.38614565 7.5877204 6.601757 -3.5322118 6.5861683 -3.407462 0.52376986 2.8983445 -6.563399 -4.0111194 7.2331867 -4.185499 -2.3425503 2.7059712 5.16513 0.5471404 -4.620248 -1.0411501 4.5454726 -5.30391 0.312586 1.8797314 -9.214606 -11.5494 12.912603 5.76586 5.9301667 -4.4106636 -7.4364967 -3.417021 5.3216066 4.5992947 -6.966292 4.6963506 -2.0057714 12.326478 -5.5454807 2.266002 -4.9189806 -4.6569724 3.1054807 -1.8436286 1.1434796 2.7061944 1.9350767 -4.1352086 -2.8279357 5.289558 -10.638345 -13.207269 0.18264444 10.074687 4.461634 -6.445185 -7.070254 -2.6303618 5.703532 -8.53229 3.1888685 6.6943192 -0.87902164 13.685313 -10.072687 -0.8550233 1.1285077 8.877447 9.349879 7.694849 2.224459 -8.056947 -5.2069573 9.776116 -16.3456 13.641387 7.5575876 -10.335594 7.9849944 1.3163888 2.7773025 -13.4017515 5.8570175 17.573019 7.6001697 6.6764417 -0.6013036 11.514323 11.52903 -8.428465 -0.72819364 2.3974092 5.8839016 10.748025 -7.0606494 -6.9433727 8.300423 -8.221521 2.895729 4.0749674 -0.6671403 -10.462437 1.9098523 1.9606954 2.8018217 12.981157 3.9584324 9.399708 -7.1337686 -13.16216 1.9459314 -7.672557 -3.5433917 -2.8031828 -5.125773 19.2233 4.8159814 -6.4019575 -3.1232314 0.72815824 5.217815 6.4232097 -1.1122695 -1.805281 -1.3941447 3.346672 9.977173 -3.1408305 3.997276 -3.063825 4.0120683 -12.274866 -1.7916577 5.1177692 -4.103774 -1.0008188 -3.45826 1.4539598 2.7516415 9.41578 4.9555078 5.1296897 -0.03564173 -2.501486 4.014485 5.991261 -0.7033628 1.3192765 1.7630823 4.820045 -2.102082 6.979574 10.183243 4.741012 3.4537573 -0.17842315 0.77075857 1.5954843 8.358989 -0.64444274 0.482056 -6.43198 -4.660075 2.455089 5.170661 -1.158788 -2.5175219 0.28686127 -2.508567 4.867873 -8.656652 -5.0190744 3.0662968 -1.4345003 -9.94401 -2.4420938 -0.67685366 1.5104259 1.8758945 0.6040418 3.7618954 5.3918843 0.058944523 -1.3891814 2.9855146 5.578948 1.5552709 -4.54504 -6.19581 -4.955808 -6.424232 -6.4400187 1.7224524 0.028767258 -1.0636675 2.394388 1.8629766 -2.907691 -4.3537216 3.50014 5.374356 -2.575739 5.9558277 1.2116939 9.119809 4.983796 -11.4678755 -0.7584524 0.9664512 -7.4322057 -1.9866939 -2.5306554 1.1327939 -8.026781 -4.6501102 2.1375022 -0.037423514 7.362257 1.6673864 -0.43606088 -1.4936464 -0.9692786 9.8724785 14.245347 2.3130693 0.6653872 -2.8026304 -0.22928822 -2.885291 -8.423585 -7.9901567 -0.999863 1.4837817 5.5308833 -10.588159 -8.351959 -4.371916 12.963532 4.4853954 2.6426558 -3.375341 16.247221 -1.1354004 0.58574873 -13.452059 0.87291014 -6.270726 5.7718725 6.4243836	2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide).
25202473	2.1625533 3.5177505 0.5144635 -5.80223 0.417288 -7.0336514 -4.366865 4.1462593 -4.482591 5.2537374 4.5917845 -7.186801 1.126414 -3.9604638 -1.537015 -6.0336895 -2.5755653 -0.78571653 -5.6628304 1.0008265 -5.6498632 -3.927658 -6.0060687 -5.6451206 -1.861026 4.9872556 1.3801014 3.809947 -3.0852668 -5.6529675 -1.6590092 -5.081681 -0.45184767 3.8340747 3.9151733 -0.22780892 -2.6852434 4.9415526 0.6865648 6.9421363 -5.084628 -4.594368 -0.95405084 -0.1026455 -5.643685 0.7960892 -1.0381758 0.5370685 -4.7540574 3.5439563 5.22653 -0.20442748 3.495538 3.6475236 4.5278697 -0.77661943 1.9931436 -1.0015326 -3.782663 -1.3117547 1.6761903 -3.115206 2.3088973 2.3168275 -0.62587 3.772633 2.6416705 -0.04840845 0.8864578 0.4335285 3.1147816 3.0249476 -6.8204846 -0.9732452 -4.917633 -1.4693042 -1.1011822 -1.2748549 0.00949242 5.430081 -4.1863384 -3.8632991 -4.221066 3.8465834 1.3440063 -3.347703 0.62576807 4.293885 2.4779136 3.2466414 -1.1813154 2.2598605 -1.5492562 0.5023131 -2.5876477 1.3810977 0.36896893 -1.7503018 -1.0057312 1.082404 4.6376057 0.723589 -4.945641 -2.6904058 -2.4140959 -1.2672666 1.3890185 -1.7720487 0.80345285 2.9075997 -2.6964178 -0.43458465 -3.5755017 2.5882332 5.134661 -1.293169 4.6005535 -0.8917737 2.652092 4.132832 6.592499 -2.104232 -3.3018222 0.1276753 -1.2335267 -5.6821322 5.834772 6.218975 1.5661451 0.6637127 7.7534723 -1.9869095 -1.5600859 3.631983 2.6289625 -0.57763827 1.1528109 0.16141045 9.933773 -1.7488059 -1.4784701 -1.4962102 2.315583 4.090065 4.8450956 -6.711956 0.048808828 4.837677 -4.1529784 1.6200994 0.60911506 1.6907349 -4.76168 -1.9311864 0.71789366 0.6244418 7.3870397 3.5322523 4.7080894 0.6448224 -6.681887 1.4060475 -0.4253397 -6.168093 3.9191558 -5.0585785 4.4750404 3.5020018 -3.9188678 1.0608393 -1.354136 3.4988167 0.21398062 1.0222136 0.68988574 -2.9776082 4.8124423 4.21758 -4.570484 -11.372191 4.365516 -0.03715749 -2.722616 -0.6982171 3.3785918 -0.20521584 -2.6182332 0.71556056 4.761062 5.6736336 6.674352 8.951339 -1.8635721 0.91045225 -6.409448 1.6433543 2.1735802 2.5121021 2.2463717 -1.6040452 -5.6230216 -2.7812386 3.2081656 6.0117726 -2.1788461 -3.7763712 2.4080431 4.7089696 3.694351 5.0105267 -2.7778628 1.2728722 0.4811073 -3.2949402 2.2389402 -0.5406341 -4.6450877 -1.3801558 3.7291796 0.32986277 1.2457608 -1.063673 -4.0090694 3.535334 -8.249249 -0.26569664 -1.2532635 -1.6532596 -5.50377 3.5044684 -3.253903 1.046302 -5.235896 -1.4725788 4.474478 1.4785572 7.0421658 -2.2373734 1.8731427 1.7359987 3.3892386 2.2689638 -0.766227 -1.0376035 1.6373842 -3.1361604 -0.063568264 1.8794847 -1.7900555 2.5644925 5.069821 0.7819264 -0.96110314 5.97641 -0.15471908 2.0011027 3.5389702 -6.1556044 0.5743072 -1.8443335 3.4767296 -3.575557 0.96117365 -2.4123466 3.1301029 2.583558 0.084015906 2.3998535 5.264508 -0.92807066 -3.6067111 0.8054259 4.8922515 3.418449 3.310134 -0.3030865 3.1559007 -0.3943848 -1.6234729 -0.6669955 -0.782406 -3.6302032 -2.9074473 -3.3004246 7.3237553 -1.5368521 0.9415415 -0.8036483 1.7349494 -1.3801363 9.377483 0.7239725 2.6004617 -3.682676 -1.0809017 -5.6658835 -0.17210348 1.111145 5.714255 2.6703362	N(2)-(2-carboxyethyl)-L-arginine dizwitterion is an amino acid zwitterion obtained from N(2)-(2-carboxyethyl)-L-arginine by the removal of a proton for both of the carboxy groups and the addition of a proton to the alpha-amino group and to the guanidyl group. It is a tautomer of a N(2)-(2-carboxyethyl)-L-arginine.
3686	-1.0530854 3.376471 -1.0108974 -5.383187 -2.6838279 -2.9447267 -4.1086974 1.7630725 -0.57297915 1.8239199 6.1026287 -9.344299 1.2767063 9.872966 0.9810822 -3.8262336 2.570756 3.738504 -11.023648 2.729732 -1.4229572 -4.2110233 0.005493462 -8.651763 -2.6539261 2.2814708 -0.72220266 10.644584 -4.571891 -4.0869656 1.5578551 -2.0619016 0.2573642 5.804265 5.3138094 6.6505237 -4.1111054 8.301007 -1.1810012 1.5859412 0.7471534 -3.595121 -1.0831134 -6.38805 -3.531584 -3.878202 1.3670343 -1.6485399 1.7702382 5.187109 6.283716 -0.11380267 3.2899113 6.2744784 1.0359281 -2.9828181 0.4394116 -3.8733227 -0.5931429 -2.8211186 -3.3321586 -5.5474772 -4.1021514 8.447826 2.612652 -1.6903532 0.48280683 3.363668 1.2512667 1.1595937 1.5037893 -1.4267681 -3.9824438 2.3052707 -1.8026774 -1.9064786 -4.9383883 10.103372 5.4116964 7.018161 -4.5797215 -3.823821 1.000546 4.6831098 1.5891082 0.702377 1.1640817 -1.5255545 11.5675 -6.30328 -2.241487 3.1965613 5.0700846 -1.2161006 -0.03671162 2.1952448 3.2298527 1.8586553 3.2392478 4.483674 2.1013312 -3.0499406 -7.669595 -2.4330285 -2.004209 3.781242 3.0591798 -3.019369 2.8282201 5.103236 -4.6170254 1.535204 -8.545461 -3.285198 4.2365823 -0.8867073 0.26071614 0.52457535 3.5071077 7.348812 8.9291 1.8643394 -6.3203416 -0.4622375 4.42 -11.942242 8.022816 3.9834204 -1.4220519 5.359583 8.740735 -4.713668 -6.220845 1.5045085 9.831594 0.93886155 4.303929 3.424173 10.583305 6.6321 -7.994449 -0.06181024 -4.700281 2.772877 9.053595 -10.353671 -5.440733 6.1716905 -6.709587 1.7700365 5.0998335 -1.2266685 -13.039546 3.6468308 -3.7097893 2.910694 6.2195454 6.7476106 7.8024144 -4.7764506 -6.9519835 3.632114 -4.5544734 -4.9744306 8.019061 -1.0884695 6.610423 8.850523 -2.9742568 2.891843 3.3744335 5.177024 0.9744096 -1.1461915 -2.6048822 -2.0863261 9.648268 4.7666717 -6.7624497 -4.412805 1.6184504 -0.07942093 -4.962266 -2.2858183 3.5620766 -0.9316616 -4.9123573 5.7092967 3.156991 3.747171 1.3701833 7.7765594 -0.32670444 -1.389878 -2.1231375 0.6392721 1.7362552 0.08783445 3.7261972 1.0783659 -3.9733803 -3.9037428 2.9065976 5.031724 0.98303837 -2.2841728 -0.56623554 -2.0815482 2.5589013 1.0786874 -1.3802055 4.195695 4.000713 -3.8402214 1.1718419 -1.600617 -3.7002141 3.507016 5.0189724 -1.9405413 -0.7734263 -1.5493109 -3.297825 4.1745114 -12.511224 -1.1741291 2.9608374 -1.708503 -1.9402865 -1.287102 2.0391054 5.4482484 -1.6973842 -6.0072246 0.763958 0.034831624 4.95629 -0.40384486 -1.034888 -0.25192034 -1.411588 -5.200441 -1.9509648 -3.0845335 2.1011858 0.20000692 4.355799 -2.1237967 -2.1752558 2.0303428 3.8245933 0.45614326 1.8273599 0.52798575 0.60916424 -1.7003288 4.259198 -6.352829 -2.5998707 -4.3769836 -0.8716105 -7.755746 -3.2199526 0.95109046 1.6705229 1.9078606 2.1336684 -2.190898 2.1511664 -0.344845 -2.2268693 -2.8152769 2.5898342 5.1250734 3.5183432 5.1152 0.74011815 0.11526941 5.4567604 -4.5687056 -9.368078 -3.3990905 -6.918797 1.2558196 8.686389 -1.275986 2.0763617 0.8095446 7.55948 2.118338 2.6706598 2.4891503 7.850165 -1.7036406 2.625403 -7.470899 3.7654297 0.036148265 2.4718611 8.888149	Idebenone is a member of the class of 1,4-benzoquinones which is substituted by methoxy groups at positions 2 and 3, by a methyl group at positions 5, and by a 10-hydroxydecyl group at positions 6. Initially developed for the treatment of Alzheimer's disease, benefits were modest; it was subsequently found to be of benefit for the symptomatic treatment of Friedreich's ataxia. It has a role as an antioxidant. It is a primary alcohol and a member of 1,4-benzoquinones.
6602484	3.415463 2.8463576 -2.1551316 -0.66078126 -2.1252954 -1.8182505 -4.0064487 0.3671459 0.32763237 2.416429 1.1768556 -2.1942565 -1.439379 5.4695425 -1.5529227 0.46734604 5.469977 0.41884097 -1.7066834 3.870972 -2.7479382 0.0678142 -4.390526 -1.268022 -2.4781125 -0.8295193 0.15206982 5.953255 -0.8665939 -0.69233346 1.1587338 0.9244225 0.6664642 2.8332684 4.2553525 -1.3885279 0.76407087 -0.36153042 -2.3073092 -0.94777954 -1.8661447 2.063656 4.427677 1.4859991 -0.7019093 -0.6095308 2.3477197 -1.6803473 -0.6432069 0.44598454 2.114319 -1.9355086 0.6821281 -0.45587245 -1.6192607 1.5052783 0.8734495 0.7299166 -2.2987418 -0.31922728 2.109352 -1.817322 -1.880055 3.4299467 -0.97153276 -0.59583324 -0.72675824 2.6311526 0.6494857 -0.8995914 -1.4412793 1.7882454 -0.35345754 -1.5478492 1.7700746 -2.4169858 -1.7982213 5.1499777 3.1974688 2.3994594 -1.8001281 -1.5269405 -0.40717328 4.571642 1.0156871 -3.2120154 1.6835603 -2.153061 6.3517723 -5.0483346 0.47708073 -1.5094513 -1.3345752 1.2237369 -2.8866072 3.1845512 -2.2920392 -1.0524915 -1.2110676 -0.21195772 -0.36982226 -4.2565126 -4.749995 0.28999603 3.8447542 1.6749389 -2.2721567 -2.2379327 -4.307781 3.8017297 -1.3982531 -0.12561196 2.6308835 -0.4729106 4.499987 -3.8834577 0.08063477 1.0534358 3.7629564 2.7947245 0.05363822 0.43053064 -1.4463539 -0.6682416 3.2412205 -3.5647001 5.286047 1.787351 -1.1375127 3.0649776 2.1631103 1.2748165 -5.09624 2.7958338 5.358036 0.4480031 3.8830066 2.3261209 1.0563018 4.4045935 -0.6238687 -0.6073873 0.2546958 2.1149309 0.82117367 0.65746295 -3.0898578 4.8992915 -0.8910711 1.4013085 -0.08478451 -0.46535036 -2.6266503 -0.0013703471 0.6277318 -2.4430625 2.0168653 1.2079545 1.7449136 -1.824987 -4.38024 -0.36248013 -5.736632 -0.97783935 -4.51082 -4.2291656 5.2725186 1.4391614 -1.2848712 -1.9385104 -1.7685254 -0.062544376 2.7127867 0.20678742 -0.89428914 -0.16354857 -1.4774628 4.0264916 -0.7106986 3.0026145 1.4986765 1.2113394 -1.848188 0.18290123 2.684752 -1.807548 1.1742702 -0.14159352 -0.1470673 1.9059863 3.2531114 1.9440193 2.2405183 -1.6747072 -1.1285346 2.029309 1.087317 -0.34627998 0.5744709 3.0704856 3.7338753 -1.4672196 1.5373268 2.4085007 2.9247386 4.373526 1.5043882 -0.989749 -0.18625273 3.249358 1.2488074 -0.88248646 -1.1842282 1.0639719 1.242222 2.2118173 1.0547205 -3.5886798 -3.1117647 -0.054067664 2.7899256 -3.6151865 -1.3054596 -1.4037573 -0.43540716 -2.2820554 -1.4765464 -1.8534175 -1.5297898 0.85964733 -1.2179039 -1.1268739 2.8870327 0.8100688 0.45443678 2.002175 0.9087972 1.6836756 0.1154498 -1.486133 -2.1366553 -4.696347 -3.5099044 0.6969534 -2.1408753 -0.21107873 1.7555506 2.3346655 -1.3437762 -2.224769 2.138069 1.6649475 1.3963298 0.25016487 -1.1209757 2.8998768 3.2397246 -3.4389246 0.278827 -0.91512346 -2.497011 1.0299447 -2.5784774 -0.2933236 -4.5519238 -2.0172324 -0.34917933 -0.81290233 2.698575 2.6074998 0.491095 -1.4685395 -0.90606993 3.494676 3.4446225 -2.393909 -1.0199409 -2.549394 -3.3472178 -3.7667232 -4.8279157 -1.8610871 -1.7872599 0.76745343 -0.27224767 -4.1064563 -3.463267 -1.5880998 3.0345423 1.37291 0.4307559 -1.7182876 5.3087044 -0.96419597 -0.82383 -5.177336 0.65793395 -1.5164427 -0.29760224 2.6695714	Pseudopelletierine is an azabicycloalkane alkaloid that is 9-azabicyclo[3.3.1]nonane substituted by a methyl group at position 9 and an oxo group at position 3. It is found in pomegranate trees. It has a role as a plant metabolite. It is an alkaloid, a cyclic ketone, a tertiary amino compound and an azabicycloalkane.
1100	-1.0864735 0.706232 -0.3696422 0.7028482 0.09518078 -0.6265406 0.7053746 0.07869863 -0.67214274 1.1636417 0.9581523 -1.3134383 0.3307604 0.9036074 0.627434 -0.5189038 0.20130835 -0.72826767 -2.555141 1.6085386 -1.6278254 -0.058338314 -0.77326244 -1.1563804 -0.69416916 1.2808424 -0.6808133 0.31095156 -0.68142766 -0.61292666 -1.3227563 0.06402683 0.8978035 1.9588475 1.0029533 0.052840546 -1.1796718 1.2950456 1.4437615 0.58423334 -0.25687093 -0.7797878 -1.26569 0.71455115 -1.5302684 -0.124617755 0.51110345 -0.1174372 -1.161753 0.60487515 0.46947044 0.31925824 1.038216 0.75285244 1.3783741 0.82560074 -0.19185376 0.3981534 -0.607412 -0.78942543 -0.058939867 -0.646166 0.78758687 0.532878 -1.0102214 0.7927458 -0.25565946 0.3343299 -0.47257626 0.29852042 0.5227674 1.0339246 -1.3947667 0.023607526 -0.66783285 -0.6080135 -1.0711197 -0.09901427 0.4218408 0.6876316 0.09103313 -0.5358773 -0.361698 1.3255135 0.21272777 -0.38513148 0.21134159 0.8509333 0.45735127 0.51337683 -0.6753615 -0.19378524 -0.5226726 0.5480184 -0.7799664 -0.60143757 1.412845 -0.8607023 -0.043468535 0.51315 1.0787485 0.33979607 -0.6172626 0.35704732 0.33389366 -0.18573548 0.7033192 0.7555367 0.6752342 0.91246206 -1.2449366 0.8488455 -0.12979996 -0.2463749 -0.9237488 0.18891066 -0.11372289 -0.7619308 0.67837405 0.70172346 0.7336992 -0.136536 -1.7305641 -1.3806317 0.042721406 -0.41818818 1.3540673 0.074914664 -0.5560029 0.85061723 0.5443674 -1.010919 -0.10026094 0.55954874 0.7308109 -0.27657083 0.75646085 -0.92462564 1.2019155 0.13643277 -0.96533984 0.53967816 1.6752158 1.6276884 2.4344356 -0.024344057 -0.86974466 1.1362793 -1.2045971 0.050607473 0.4712631 -0.56607246 -1.0120665 0.14279842 -0.79964954 0.38982177 0.8066411 0.45026124 0.8662292 -0.3307965 -0.043330044 0.72225565 -0.76264954 0.4179107 1.1376826 -0.6743739 1.546068 0.9370664 -0.04941842 -0.24227066 -0.20897034 0.48584288 0.9144566 -0.49403888 1.1269237 -0.24991912 2.1577876 0.23625998 0.0932978 -0.23446251 -0.1824123 0.32617602 -0.58796036 -1.0783391 1.1180756 0.4849294 -1.4231621 -0.37142277 1.5677484 0.08692053 2.5134213 1.7330246 0.55210114 -0.6858485 -0.99325305 1.0212591 0.28937137 0.50302666 0.8683671 -0.74257624 -1.1522149 -0.7637559 1.3594071 0.72559804 -0.32113075 -0.5061967 -0.80101997 -0.2921548 0.63487583 0.9762229 -0.636677 1.7561272 0.3522938 0.2761233 1.3535732 0.7996627 -0.83237535 1.2693229 0.76351094 -0.27368057 -0.22882774 -0.65350085 -0.09759127 0.6005463 -1.8565252 -1.1070851 0.12481533 -0.8859586 -0.359098 0.44641364 -0.353086 1.7519138 -0.20105664 -0.35353562 0.19513397 0.385665 0.25363994 0.17894956 -0.13650385 -0.197892 0.3675423 -0.83293927 -0.046637893 -0.5141375 -0.63103473 -0.091459736 0.64635885 -0.7009579 -0.64264655 0.4883479 -0.063765034 1.0131874 0.29215604 1.9840341 -0.20718929 0.81796575 0.9348344 -2.1770656 -0.097531125 -0.08394916 -0.38267177 -0.51202077 -0.5295617 -0.20037621 0.37834993 -0.64623123 1.6941638 0.37884474 1.3386436 0.4437685 -0.58142495 0.6262151 0.95584875 1.030983 0.92463654 -0.026334425 0.40950426 0.47539878 0.9768326 -1.1050022 -0.777464 -1.1037382 -1.4514682 0.21355687 2.0836473 -0.6281455 0.14443095 0.3254333 0.94180626 0.32972115 1.7326317 -1.1232238 0.5412661 -0.6111424 0.41091225 -0.17191955 0.036564067 0.77752036 1.1571732 -0.1841622	Sulfurous acid is a sulfur oxoacid. It is a conjugate acid of a hydrogensulfite. It is a tautomer of a sulfonic acid.
25631981	-3.5398676 4.2614374 1.1475772 -1.7771034 1.2598323 -13.176276 -2.8221936 2.743262 2.8119721 2.774045 2.0488377 -6.7197847 -3.587412 8.573948 5.7180386 -1.050923 3.6894708 -3.2735493 -16.807884 6.716962 -6.4737678 -6.809828 -3.2107027 -6.979602 -2.5161805 1.0072738 -1.7099631 6.8519235 -0.5841617 -3.7585516 0.3032919 -1.002367 4.4308906 5.0410557 6.3308835 1.7737592 -1.4417421 4.955286 1.4838276 -0.7513298 -6.327218 1.858631 -1.342809 -3.3058496 -0.5570724 -1.342177 5.3446236 0.41599256 -0.29612842 11.033039 6.328532 -1.4672037 6.121677 2.4532907 4.598228 -0.51760864 -5.2025156 0.5019601 -3.980737 -0.5344726 -0.7926569 -1.935091 -1.1116072 0.74599254 -2.716579 0.077293344 0.88292396 0.33803084 -1.9435602 -1.0137731 1.2091426 3.5225146 -3.204808 3.342412 -1.5922728 -3.5241606 -8.647485 8.241081 4.483728 3.8790402 -0.67866856 -5.112872 -1.7480805 -0.75639915 1.3246022 -1.5525428 4.403469 -0.0025669634 7.2513747 -3.514842 -0.87389356 -5.682238 -1.3921512 0.35427403 1.0701897 -1.5784979 3.2829323 1.4311202 -3.341255 -0.6403745 1.1721601 -2.5762577 -8.406772 -1.51135 6.024077 2.7637448 0.24780843 -2.3201635 2.4850597 2.3670788 -5.2945666 0.2563943 0.059378654 -2.1850045 10.778302 -6.1659155 -0.16849908 1.8314602 6.257007 6.5087852 5.2546806 -0.017956391 -8.595457 -2.8465621 7.20131 -11.798953 8.052128 7.35968 -6.3687277 4.08065 2.0077748 1.2222264 -9.025692 4.9163465 13.41694 5.678065 1.162073 -5.603041 6.1612134 8.827412 -6.045967 -0.19866025 1.704434 4.344184 15.2005415 -5.4700756 -4.200667 6.8011446 -9.4142275 2.415993 10.067606 -2.2842283 -12.393446 1.8946483 -1.798782 3.1467583 9.464491 2.8086872 6.8668423 -6.1670647 -6.1969 -0.760519 -5.371359 -1.9261521 6.6061788 -2.6737628 16.007378 4.638033 -4.5094233 -2.212017 3.2174144 3.1143172 7.5549035 -3.6397548 2.6463683 -2.0881739 6.605514 3.3610473 -4.6700134 0.96647 0.067906275 0.9165484 -7.3727794 -1.5771267 3.6932042 -1.9250242 -2.8893218 -2.3870955 -1.1705614 -0.34307724 8.054588 -0.52168834 0.44941986 2.4677064 -4.831133 1.7495384 2.581337 -0.08436368 -0.70459515 -0.7154188 2.5284889 -7.009009 5.068577 5.955119 2.3121347 0.3739348 -3.047158 -1.14288 3.251305 5.42035 -1.7301799 4.328933 -2.8286753 0.12892793 2.0944977 4.394931 -1.9546895 2.7118053 1.5519009 -4.9403577 1.8427347 -7.5115886 -4.7083654 1.545902 -5.288502 -3.7465851 0.6779932 -1.0710046 4.456909 -1.9818933 2.3847144 6.992404 3.225903 -0.475267 -3.7249093 -0.5863076 3.480838 1.141167 -3.4472241 -2.410755 -0.5139752 -5.6154294 -2.5102627 -0.033828158 3.2121797 0.38555208 3.2138975 -2.3759797 -4.2236857 1.5447042 2.333392 5.4554596 1.5270689 1.5757995 -0.35543072 4.470273 2.0929015 -9.835984 -1.6168963 -2.689108 -4.580348 -3.5085397 -1.2867627 2.6482797 -5.1418796 -1.9916645 1.1099036 2.0916057 4.129655 2.4884107 2.4801931 -1.9121975 0.9166431 7.6114135 14.077005 3.6128955 2.3105443 0.9007671 2.860117 1.2946907 -4.2707944 -7.987422 -3.7786317 3.4150376 6.1295953 -6.291998 0.25028554 -4.109468 8.534748 1.4378086 1.7774533 -0.8818369 12.090721 -2.9743042 3.8662803 -7.9566445 0.6223365 -1.2835737 4.8552065 3.459476	6-bromo-2-naphthyl beta-D-mannoside is a beta-D-mannoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-mannoside, an organobromine compound and a member of naphthalenes. It derives from a 6-bromo-2-naphthol.
5351157	3.780363 9.907806 -3.204006 -3.2837293 2.698178 -6.120556 -11.91693 4.6680074 -9.323679 6.8989153 10.487503 -8.116265 3.4039469 13.0727825 6.6612635 -6.912117 5.0213523 3.116461 -10.395857 5.1102295 -5.1406507 -1.7315958 -2.180285 -6.651468 -0.39779112 0.6852987 -0.94800943 9.539081 -2.7949865 -9.506732 -2.74226 -2.6206315 1.4300829 2.3088243 3.9931962 4.5784364 4.653971 2.8001091 0.87097895 -1.0301951 -2.2494059 0.6931489 5.6967044 -4.4954596 -2.9953997 0.64577806 8.489923 -5.603963 -0.93655694 -3.028305 8.603237 -0.3730355 4.508713 3.8614204 -5.323144 -2.5084035 -6.08656 -6.959686 -4.838118 -1.4707962 2.6220274 -0.71601695 -2.8645554 2.8292952 -0.25001246 4.779492 -3.9303977 -1.5011463 -3.6085215 0.10106282 1.5070392 -0.3817779 -2.81614 -1.3833802 -1.1502079 -2.1729875 -5.254081 9.062226 7.1715465 8.961347 5.240175 -2.5278316 2.12449 4.270968 -4.3601713 -0.12831484 0.079746306 -5.2655854 9.938398 -3.9653172 -0.11583044 -6.6761503 2.6805177 -1.6410599 0.9232401 2.6685042 -1.4762516 -0.05032716 -8.778187 1.2914424 -3.9251573 -4.811112 -5.0921607 0.76461095 0.97173375 3.5862153 2.842232 -4.882902 2.723955 3.5379798 -2.384714 -2.758154 -8.322234 -6.8415055 6.436242 -1.2956023 3.0231209 3.2209487 2.245745 10.031564 6.034148 -4.2338314 -2.7025757 1.9992462 10.871031 -12.503015 7.080861 6.9511867 2.622863 4.4222507 7.7319245 -1.7238946 -9.389643 1.6973939 8.962151 4.70856 -1.3419867 -6.7502055 1.2678335 7.72207 -2.8012252 4.045669 3.5926936 3.4192977 12.052806 -7.5569634 -4.5431795 3.3271945 -5.798363 0.93553793 10.218045 -8.795244 -14.458556 2.5414433 -2.3731134 -2.927228 -0.33045053 1.7501178 5.158684 -8.603956 -0.45714957 1.5927135 -5.726071 -3.3070545 8.517834 -1.3818078 11.200533 5.857732 -4.0301123 -1.5445596 1.19468 2.1580558 6.0026374 1.9028969 3.7620404 -1.3246003 5.550179 -1.4257317 -6.630516 0.7138729 9.644465 1.5389574 -7.7153134 -6.83131 4.113902 -0.49318588 -12.236862 3.9332993 -4.6064115 -0.7149928 10.903344 0.4032021 -0.7609141 -1.990108 -2.7385678 -2.1182125 5.025841 -0.85317487 1.2330527 1.4191102 5.773838 -11.739258 0.095731966 1.0934331 1.4618998 3.010031 1.9684548 -8.172198 9.014653 0.83398414 -2.5823698 10.777721 5.5834208 1.4458392 6.696625 0.4624486 -1.2219312 0.6360377 -0.9689797 -5.08783 3.9697287 -8.110039 -8.160314 -5.463151 -8.135463 1.4543401 4.0004773 -4.897851 5.1850314 -2.909694 5.14226 10.663921 6.987194 -3.7507281 -2.0634902 -3.0373302 -3.103893 -1.2469721 -0.55362415 -4.916535 -2.0817006 -10.077105 -5.569863 0.66160816 -2.8920064 0.40914705 6.001068 0.41816944 -6.7814393 3.730564 2.9685926 10.407515 7.4462395 -2.603231 -1.7638339 -2.2611885 6.0121274 -1.7182426 -3.5907342 -12.721278 0.5595886 -3.8354723 -11.290285 2.369998 -6.629113 -0.3664538 -0.3374051 1.0972399 2.285076 5.388454 1.8714751 -3.529649 2.4437077 10.480996 7.4214296 -2.6137462 4.1096473 9.315578 1.5675805 -3.271974 -7.8798003 -5.09346 -5.729771 9.166676 4.698509 -0.5366672 5.1979885 -1.5225364 4.029387 3.189999 1.6552337 4.962816 6.8750677 -2.5683932 5.6929517 -3.670493 1.9594651 3.4708736 1.5133861 4.635462	Cryptocyanin cation is a cationic C3-cyanine type compound with 1-ethylquinolin-4-yl groups at both ends. It has a role as a fluorochrome. It is a member of quinolines and a quinolinium ion.
44237359	2.7447267 2.2406647 0.13770664 -1.0658805 -3.2440903 -2.0350757 -1.4883096 -0.7223815 -1.0809863 0.9765909 1.6394588 -0.6632462 -0.2984482 -1.0639787 -1.4342895 1.3726213 2.2782602 1.1894447 1.496135 2.9229608 -3.3126245 -0.27386928 -2.3973517 -3.6718721 -1.4859638 1.6123827 0.41455874 1.555357 -0.78552014 0.85442245 -0.505649 0.32642883 2.0164087 2.579499 2.4911833 -0.4768531 -0.42285013 0.08717361 0.040724784 1.568697 -2.5672355 0.21613416 1.2243813 1.1586125 2.0112858 0.925011 0.56117964 -1.4692993 -1.4161519 -0.27423865 1.836426 -1.7689505 0.590201 1.0485142 1.2169126 1.8360898 0.94873524 1.1980456 -3.0286639 1.218888 0.83023286 0.4148127 -1.4851935 2.3210983 -0.44974333 -0.31069887 -0.64984286 1.6037008 0.42838097 -1.3260564 0.24820808 3.7453454 -2.5427682 -3.3169463 -0.3490468 -2.9644027 -2.0606277 1.0852709 2.485849 0.7585047 -0.8956495 -3.2572784 -0.84467953 1.9646748 1.7415723 -2.3574162 -0.07887911 1.0473238 2.7255006 -1.0538918 0.09160797 0.013649017 -1.9424672 2.4346323 -2.8341665 2.2219484 -1.31581 -1.7765895 -1.3117609 -1.1906533 3.3093977 -4.6085434 -3.34274 -1.5630056 2.3646882 -0.5750405 -2.2608376 -2.3023646 -2.00775 3.6395762 -0.11186569 -0.11869453 0.39286506 0.51256526 3.8587103 -4.4606194 0.29611737 -0.14992622 2.2494802 1.2549812 0.9002359 -0.97167706 -2.5152612 -2.218018 3.2170596 -3.2438848 4.8424172 1.0177785 -0.0858927 1.1591058 0.5604199 -0.02804903 -4.5759125 2.6559744 4.399053 1.8505894 3.360722 0.29416394 3.3428333 1.7524412 -0.7732893 -1.7581487 1.5589793 3.3100522 1.2499963 -1.5737983 -0.62184626 3.4041672 0.052094795 1.7332261 -1.6020893 1.5857828 -1.59613 -2.905533 0.5498002 -1.2790928 3.8581927 0.07214735 0.95703363 -1.482538 -3.7132897 -0.0794372 -3.6693017 -0.14781228 -1.6220849 -3.5534322 4.2925296 1.2802093 -1.5660434 -0.3763981 -2.247176 -0.9894039 1.9359913 -0.81032366 0.6753109 -0.52399147 -0.79845285 3.967988 0.5455636 1.4972739 0.6523846 0.87869257 -2.1190624 0.17449677 1.8153408 -2.9485517 -0.14540203 0.21152717 0.41990802 0.72136223 3.8019164 2.3675182 1.4938401 -0.40016708 -3.3088012 1.1589974 2.258281 -0.6654446 -0.027620077 -0.11057259 0.48469776 -0.5596608 2.1427634 2.915707 -0.32132587 1.0216953 1.2998536 1.5624561 -1.5579629 3.4734607 0.4495489 0.3776114 0.20260489 0.3890656 4.1292505 0.6015917 -0.6968693 -3.8358378 -1.7072747 1.0598202 3.7262957 -2.028225 -1.8737044 -0.69178104 -2.1361537 -2.5864701 1.291958 -1.5637772 -1.8115085 0.03684227 -2.0686984 0.74743474 0.67629325 -0.9571043 1.4842967 1.556028 0.4736566 0.9208382 0.3922192 0.6543176 2.1705372 -3.5012178 -3.0045469 0.7679824 -1.7802688 -2.1850965 1.5807048 3.1500146 -1.4817343 0.14900209 2.9719584 2.09326 0.14025374 0.7648986 -1.1075467 1.9405841 3.568778 -5.3931756 1.9365804 -1.1316322 -3.2002368 -0.43546999 -1.3881543 0.05031787 -4.773834 -0.9037371 -0.67539483 0.38784412 3.5211549 0.7591387 -0.40073937 1.1830157 1.4398732 2.8318424 2.949878 -2.523839 0.57773465 -1.6981653 -3.792124 -0.927909 -2.9728394 -1.8220177 -2.7003767 -1.0434569 0.6903524 -3.3164423 -1.2248509 -0.3337724 1.9853957 -0.97315603 3.0435443 -2.324254 3.4871085 -0.3245241 -0.38899004 -3.325594 -0.12564552 -2.0853274 2.4014235 0.7695513	(R)-piperazine-2-carboxylic acid zwitterion is zwitterionic form of (R)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group. It is a conjugate acid of a (R)-piperazine-2-carboxylate. It is a tautomer of a (R)-piperazine-2-carboxylic acid.
73423	-0.52533895 1.7950518 -1.4548923 0.01293613 -1.5841393 -4.421112 -1.4264395 0.9939527 0.11435066 2.2101076 -0.008086547 -2.2219572 -0.5099246 1.3996968 1.1084695 -1.340904 0.40783134 -0.9894612 -6.2102947 2.973307 -3.1515036 -4.803497 -2.3961577 -1.2910775 -1.7963033 1.0994787 -0.85611767 1.3910232 -0.4760311 -3.3538413 -0.047787875 -1.0958946 1.657897 3.6120803 3.3693435 0.98341435 -0.83224475 2.415128 0.34893146 1.5025065 -2.2951963 1.724529 1.4006428 -1.0441531 -1.8707907 -0.6609322 0.40179852 -0.25417453 -0.46798858 3.0444348 2.581045 -0.22048599 1.7880433 0.028367966 2.1629143 1.4897349 -0.4098453 -0.104203135 -0.7250354 -1.3128066 0.5531577 -2.417742 1.1133887 3.5093932 -2.7566304 1.5125759 1.4728178 2.9104884 -0.2461002 -0.9366931 0.8680141 3.2263281 -3.7150059 -0.45876387 -0.41273892 -1.4741935 -1.7142377 2.0449128 -0.32013866 3.5225375 -3.0480719 -0.961957 0.50935847 2.427755 1.8743653 -2.9974632 0.6560478 -0.21088082 2.231955 -0.3959259 -0.6048282 -0.3971719 -0.06272802 1.5141677 -0.9174893 1.092946 0.04702942 -0.33045584 -1.5551093 -1.2307214 1.3956461 -0.8673989 -2.5060177 -1.0308019 2.0375664 -0.087326676 0.2400504 -0.89435905 -1.5800997 -0.019801695 -0.73826736 -1.2111932 -1.240374 -0.32416278 2.1652331 -1.4644275 0.9914928 1.0954838 2.763878 1.9550235 0.29623848 0.17341757 -2.8116384 -0.6234925 1.8058357 -3.9023585 5.135456 2.6255534 -2.0345185 0.8319358 3.1702409 1.774463 -3.3961377 2.8533795 4.68735 0.69356126 -0.31420738 0.65843695 3.6908734 1.6058809 -0.07416268 -0.6466431 -0.039072335 1.9659244 5.117147 -2.7362654 -2.346245 2.9885204 -2.978664 0.6366005 1.7002833 -1.7893848 -4.1780076 1.22098 -0.39201096 0.9807286 3.9436226 2.0942929 1.9741162 -1.8919258 -2.8241317 0.35246733 -1.6200014 -1.4407209 0.84456736 -2.5825 6.1228437 2.584664 -2.714016 -0.5863877 -0.28456092 2.6817424 1.4358302 0.38881052 -0.062248148 -0.7018256 3.4930875 2.032368 -1.5927252 -1.6291044 0.9150125 -0.43107 -3.4406435 -0.46047762 2.7133987 0.110852554 -3.0239305 -0.27971408 1.4890829 1.0515479 3.607677 1.7986567 0.73217666 -0.7695471 -0.18626767 0.03683278 1.9658755 0.6346662 0.91870457 0.27406558 -0.959985 -1.7218664 1.3389771 2.9204504 0.6492441 0.061473027 1.450758 -1.4408346 1.5102642 1.4402 0.73505867 0.64347064 -0.27214077 -0.7237506 1.2174994 1.0162145 -1.6802943 0.43181854 1.4349508 -1.6789304 -0.26250932 -1.1502684 -1.5007243 1.3926126 -4.136268 -1.0221263 -3.1981769 -0.07001759 -1.1110893 1.3794509 1.001645 2.9298482 -0.1558911 -1.1149634 -0.14699465 0.495194 2.7798948 -0.26598287 -2.3212483 -2.233105 -1.1261615 -0.93101346 -1.5359297 0.9376936 0.19138245 -2.2153218 -0.0017972663 -1.6599067 -3.5074522 -2.4831889 2.5537398 1.5532391 -1.0191652 2.2728014 1.3855748 1.9287872 2.5298142 -3.0920317 -0.37119794 0.2488991 -2.5130992 -1.0554117 -1.3628571 -0.4223619 -0.8161817 -0.88143915 2.3032928 -0.69404453 2.2315605 0.2425281 -1.0594251 0.06904548 0.31584582 0.20858942 3.4549375 -0.77908754 0.19423608 -0.3150906 -0.32425982 -0.55180097 -2.312189 -1.0316592 0.5472504 1.7910287 2.6416645 -2.103658 -1.4767559 0.45470607 1.7466154 0.62451565 1.9903715 -2.0883498 3.8522544 -1.958862 -0.64648926 -4.205861 0.95603293 -0.7976853 -0.09879434 1.4413958	Furanomycin is a non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety. It has a role as an antimicrobial agent, a bacterial metabolite and an antibacterial agent. It is a dihydrofuran and a non-proteinogenic L-alpha-amino acid.
25181412	3.3305724 6.437774 -4.1418977 -1.9780498 -4.6907606 -2.0903206 -6.011267 1.4440042 0.2598667 6.7661777 9.9554 -8.060396 0.3569523 13.393153 3.7816858 -1.5951895 11.193026 0.1555183 -10.791719 3.7909164 -0.6308614 -10.277294 -6.726371 -0.3679615 -5.568076 0.5357108 0.54908913 12.667882 -0.3418543 -6.3559175 1.5255003 -0.747483 -0.41880706 5.9266033 9.329697 2.7340858 0.51438415 2.5220706 -2.827988 -1.3740855 -3.0232174 2.380686 9.560314 -5.8081765 -1.2204746 -2.0968723 1.8688182 -2.3651078 -0.9694344 2.6145191 6.862257 -3.7312558 2.9173436 2.3586488 -0.77248734 5.208423 -2.7078035 1.4826533 -0.67287195 -0.92014354 3.8087459 -3.949565 -5.0543256 8.368719 -1.3228889 -0.92998844 3.4010806 5.8230395 0.73167217 -2.6857977 -1.3627248 -0.70015776 -5.397664 -1.567595 2.9643726 -3.705488 -2.4423642 12.099184 6.072199 6.031077 -1.9648331 -1.5938002 2.3284705 7.168153 0.54739535 -3.2743194 1.4779811 -6.3025675 11.83996 -6.1504025 1.1896425 -1.1081972 -0.5235108 -0.12683383 -3.787371 5.1046453 0.41212383 3.4094298 -4.4180098 -1.8820661 1.599223 -11.322931 -7.4037895 -0.60717493 5.981742 4.9414196 -2.9320896 -6.1965966 -1.1102598 4.043049 -6.4730496 2.5443122 -1.5954213 -4.5181303 6.66544 -3.6683068 -1.2613168 -1.9737886 3.9923244 8.007922 2.7560453 1.9453747 -2.2211282 -1.6198912 7.428501 -10.700828 7.8982253 1.989354 -2.1277106 6.61968 2.7886083 1.4936562 -7.600633 -0.037288077 9.358443 4.183235 3.4199343 1.8584479 6.651545 8.952177 -2.1221814 -0.19495544 -1.3930583 4.6359925 2.483184 -5.995704 -5.6474385 3.4241507 -4.818637 -3.1501234 -2.5445626 -2.496881 -11.426775 3.108134 2.1949348 -3.1793034 3.8668907 3.0497112 3.0264664 -5.828224 -2.167699 4.8455467 -2.6588292 -3.5077124 -2.781903 0.29274663 8.523373 4.832172 -5.407745 -5.058466 -0.6249627 5.8134646 1.9791138 0.2184704 -3.7078211 -2.848001 -0.08146299 3.8016214 -1.4644506 4.214584 -1.8149368 1.629458 -10.102417 -2.875344 1.809346 -1.3311585 -7.05449 3.3866246 0.80902207 0.16233434 5.412236 4.2529683 3.0189424 -3.7613206 1.9481916 0.30549353 7.848487 -3.004802 1.2109227 2.659181 2.0279663 -1.9284705 1.3475937 6.3265295 1.3326408 2.7009912 3.76881 -3.9792368 4.518123 2.7128081 1.6876733 3.4761133 0.48320538 -5.5751734 3.944903 -0.58696365 0.7243497 -1.7795948 -1.2905025 1.4635862 3.8656347 -5.384313 -4.221566 -1.2049792 -2.815187 -5.6569486 1.8964981 -1.0380507 1.5387393 0.42430818 1.1470375 3.65553 5.6073623 -4.263298 0.7169191 1.3338848 0.02100655 -1.8201886 -1.9367383 -9.576127 -4.9398594 -2.5399275 -6.7723756 1.2391644 -3.747647 -2.8140357 0.9756062 3.8355536 -4.4140086 -3.480621 3.2874842 3.040543 -1.3732952 1.4733043 -0.6828393 3.0221543 5.3069797 -2.8778436 0.81589407 -3.4059815 -4.566683 -2.3485932 -6.4682574 0.79108644 -6.249647 -1.226462 3.4142747 0.122292615 3.0911438 0.73417044 1.6176076 -2.2695642 -2.213527 8.987586 3.9717135 -1.8227568 -0.015649974 5.36237 -0.17468008 -5.5581045 -12.639172 -2.9558957 -3.1152291 4.218918 2.324998 -4.111924 -6.5739727 1.4926219 8.045057 4.708466 1.304117 0.7772273 8.668809 3.6526575 -2.113968 -9.530668 4.0150123 -1.5857068 -0.39214817 6.5649824	Hedychilactone D is a labdane diterpenoid that is 7,11,13-labdatrien-16,15-olide substituted by a hydroxy group at position 7 and an oxo group at position 6. Isolated from the rhizomes of Hedychium spicatum, it exhibits cytotoxicity against the Colo-205 (Colo-cancer), A-431 (skin cancer), MCF-7 (breast cancer), A-549 (lung cancer) and Chinese hamster ovary cells (CHO). It has a role as a metabolite and an antineoplastic agent. It is a labdane diterpenoid, a butenolide, an enol, an enone and a member of octahydronaphthalenes.
10775424	3.9174197 1.730008 -0.40762252 -2.262639 -3.3154967 -1.3816458 -2.581936 -1.7917732 1.2478364 4.388906 5.871416 -3.5591812 -2.0971375 7.552783 1.5347118 0.083659664 9.421618 -1.3614184 -6.5038004 2.8499084 -1.6725105 -7.9347963 -5.214362 1.7550327 -5.179149 0.87021327 -0.87695587 8.731757 -0.26127195 -4.440886 1.9453818 1.265543 -2.1969817 3.6996226 7.9433165 -0.98794615 -1.2083975 4.0329123 -3.6659768 -1.1673901 -4.351705 2.8518233 8.729466 -2.742777 -0.8746697 -1.3660444 0.6947279 -0.7105835 -1.0572878 2.418904 3.874336 -4.150633 2.3277197 -1.3001108 0.8021016 7.5052347 -1.8979094 5.9724007 -1.5336562 0.023487672 5.3536725 -4.1015563 -1.815519 10.023106 -3.2281368 -2.058412 2.1215856 3.378138 1.0757895 -2.8156137 -5.269178 0.82484806 -5.8438334 -0.8546847 3.5151706 -2.5193639 0.3823689 6.474139 1.9945065 3.5941799 -3.1246521 -0.32164747 -0.5580008 6.4574137 1.5977846 -4.9723444 2.8110876 -4.4123607 7.10758 -2.8720508 3.2684813 -0.8618273 -3.1580825 0.86973345 -1.5688171 4.3165717 -0.8044814 2.9606237 -3.3574111 -1.46758 2.5567083 -7.0206685 -4.247136 1.3190438 4.960169 4.000509 -3.8148944 -6.176389 -4.0624123 6.0254235 -4.8449736 3.7210093 3.0744448 -1.3891025 5.964156 -4.1975365 0.32695305 -1.341946 3.413725 5.133046 0.17163602 2.7566018 -1.8572179 0.0026622768 5.506974 -7.669053 5.8920774 1.4648652 -2.0860674 5.4975953 0.07751201 0.7779953 -6.616648 1.7859015 6.1793466 2.332282 3.1925144 2.3629627 6.115173 4.6053357 -3.2231877 0.050137132 -0.06101057 1.3462108 -0.699541 -3.264571 -5.3758845 4.181325 -2.7633638 -1.0292234 -4.1243587 -0.49103075 -4.1239853 2.1257298 3.0697615 -1.3083606 2.3977757 2.6853304 4.195771 -3.5700486 -2.8959582 1.4068996 -3.3807833 -1.5761032 -7.8803945 0.44722494 6.9229646 1.8613532 -4.051616 -2.9642649 0.8368049 4.9036956 -0.36739802 0.5376966 -3.600121 -1.8520106 -1.7969117 4.129226 -1.5007222 1.3927692 -3.6620061 2.6936798 -4.889391 0.120054625 2.4817493 -0.93327665 -3.795941 1.4727132 1.5809826 1.1684035 5.01946 3.2967134 2.1074681 -4.618353 4.5250487 0.026637003 4.5600233 -1.2095029 1.9504089 3.1926734 3.0021892 2.3978274 3.1591303 5.7013364 2.8597138 2.578179 3.4071107 0.15479667 1.9124342 3.7201972 0.5689981 -1.3510587 -3.447284 -5.381019 1.9974056 1.3541602 1.4674826 -1.765126 -0.448864 2.7241597 3.5983424 -3.592177 -2.0035725 -0.8903638 0.9695307 -5.004168 -2.5390017 0.82100624 0.51328784 4.8920345 -0.862653 -0.7138743 2.2116482 -1.6224151 0.6181319 1.4167619 1.2426919 0.08784252 -2.0628877 -6.7037187 -3.06143 0.15570226 -3.1832826 1.7043761 -4.365269 -1.5229167 -1.9364489 3.9839375 -2.1044474 -4.4078984 1.2762365 0.67142403 -1.663978 2.4031637 0.39031464 5.6319 3.2591536 -1.8024201 1.7700195 0.90440404 -6.3607388 1.3739425 -4.2652545 -0.7078982 -2.973086 -3.368106 0.98385644 -0.99078584 3.7110937 -1.9525043 0.18665317 -2.6960933 -3.0392144 4.9887357 3.3548682 -1.4622971 -2.087747 1.7731981 -2.540901 -4.0176067 -7.488619 -2.3005304 -0.102775715 1.6227276 -1.2336626 -3.7388842 -7.996368 -0.10898909 6.6864743 3.4083862 2.7129629 -2.516661 9.485627 1.8035127 -3.8418717 -8.53624 1.0025603 -2.1354132 1.1264755 4.5123115	Presilphiperfolan-8beta-ol is a sesquiterpenoid consisting of a tricyclic carbon skeleton functionalised by a tertiary hydroxy group. It is a sesquiterpenoid, a tertiary alcohol and an organic tricyclic compound.
145864745	2.4934888 6.4488153 3.34188 -6.02513 3.3633554 -8.610336 -1.3247045 5.0138903 -1.8147017 3.3226118 7.848648 -6.4907193 0.19798669 2.0358481 -0.7606002 -5.759916 -1.3486578 2.74593 -12.852663 3.0619166 -6.298746 -7.5020914 -3.4490778 -7.9852962 -5.9234233 6.2250533 0.013351571 9.47815 -4.665245 -8.719882 -1.623089 -6.6748447 -1.7726818 5.274658 8.249363 6.0376935 -2.564385 14.542455 -0.5349032 6.1251616 -5.15864 -4.7266273 -2.4546156 -4.3691244 -11.232951 2.152929 2.2997313 0.92989075 -1.6195087 2.7279117 9.843568 -0.14586595 7.3601 2.5477555 8.345239 -5.912149 1.6397138 -1.4966687 -3.867817 -4.8696375 0.6610817 -8.46442 3.9071925 8.629349 1.0756109 2.3365037 2.8937576 -1.9867545 5.853137 -3.1068954 0.26158145 4.217561 -6.653599 4.4316387 -2.2616415 1.1599712 -7.573697 4.139342 1.2540826 4.926164 -4.9239144 -3.6967974 -2.0115247 2.967001 1.3439415 -0.5592531 5.60663 6.64383 10.070341 -2.4584022 -1.9527348 3.8294861 4.9691267 -0.78666455 -3.6870906 2.0754776 6.4791017 -0.56095004 4.1205306 4.2125983 6.391288 3.4359083 -3.8492754 -2.3384504 -10.5842085 0.9074465 0.5843232 -4.2355356 4.870643 10.309562 -7.056468 0.33685148 -9.285423 -0.8792838 6.3884206 4.9620724 -1.5438368 1.5045359 4.3639045 5.9056883 11.672249 0.2718962 -9.240328 -0.20171224 3.0697846 -17.911833 11.884819 13.348734 0.9601403 8.24032 8.599341 -4.8705864 -6.2746553 4.9532356 8.179157 1.6794224 4.833185 1.4747759 16.101263 2.225726 -5.470221 1.227278 0.38405815 5.3706617 14.036838 -13.324851 -0.6270707 12.750378 -8.037715 1.819027 5.3546286 1.3417733 -11.972674 0.061698638 -3.793705 5.1450667 6.4222536 10.964137 15.00414 -2.050582 -9.811071 4.7401366 -6.974977 -7.200779 7.62196 -4.188157 7.4819617 8.38028 -6.3674207 7.5636897 7.6945977 10.202222 1.5322814 1.4672672 -1.7436324 -1.8443463 17.115217 5.906758 -6.1448956 -10.744665 2.2956598 1.3845996 -6.391032 -2.812101 5.7721057 2.6090975 -4.405831 3.2586854 2.6876879 5.9649425 8.086194 14.474681 -0.4806205 -1.7819866 -2.7249737 0.28735614 2.4200816 5.813712 1.1526248 0.36346954 -8.901107 -2.0837264 4.328601 5.301861 4.692593 -2.1148503 1.0161312 0.3240586 3.1476948 4.9096026 -3.855336 -1.7866656 0.02684836 -5.3930655 -2.2801802 1.278906 -5.161461 1.6180218 11.400897 -1.2717171 -2.4744859 4.4905276 -5.4625187 4.135378 -13.692602 -2.8181725 -4.369356 1.4750006 -2.9740431 3.5340946 3.7059295 5.190759 -5.4974136 -6.1635265 3.9983335 0.5282303 11.576025 -1.4191886 -6.0919013 -0.046479315 1.2667347 -0.116913825 2.199979 -5.0448136 6.140025 -0.003159821 -0.008803342 0.37605524 -1.3734844 4.4085164 4.510214 3.607546 0.76173866 0.23954889 1.1889278 -0.6108387 5.003332 -7.298942 -4.0399003 -4.312712 3.9427319 -6.273793 1.6445613 -4.7289476 8.825444 -0.00317657 0.90590405 -3.8477707 6.4009614 -4.769678 -4.9018683 1.1077244 6.865098 2.2434578 7.153084 10.668817 -1.3077012 -7.5887427 2.6208873 -3.1027136 -0.98009765 -2.6542118 -4.795462 -2.065489 7.7590303 0.53285927 3.5006707 -3.1460493 4.5373464 0.44506997 10.903096 3.0739753 6.6726317 -4.243479 5.355099 -8.816356 -2.556242 3.9811988 6.3127103 6.359716	2-azelaoyl-sn-glycero-3-phosphocholine(1-) is the conjugate base of 2-azelaoyl-sn-glycero-3-phosphocholine, obtained by deprotonation of the free carboxy group; major species at pH 7.3. It is a conjugate base of a 2-azelaoyl-sn-glycero-3-phosphocholine.
49852418	1.562247 2.7554991 -0.3212527 -0.2700851 -2.1896884 -4.770904 -2.9568896 0.53537035 -0.22892632 3.8109689 1.098066 -0.6986029 -0.29800963 0.6848099 0.83658004 -0.77199703 0.4118052 0.94237995 -1.5118604 2.6657214 -4.033691 -4.01439 -3.1950116 -2.372346 -0.7157625 1.5954424 0.47800484 2.178948 -0.3138495 -1.7103537 -0.9823658 -2.3844624 0.61233026 3.541988 3.7972069 0.74916935 -0.36430773 1.8307686 -0.47962475 2.006973 -2.2544985 0.018898465 3.56493 0.19082075 -0.10922754 -0.37386298 1.3129221 -1.0787563 -2.135402 1.3900344 5.5937624 -1.9118168 3.6519995 0.73025644 1.4601802 0.91678196 0.05272156 -1.1487744 -2.3464906 0.11933978 2.073341 -1.315617 -2.2610068 1.9043888 -1.8971668 -0.19821638 0.34393686 3.3210878 -0.33716196 -1.0030442 0.45531836 3.4491956 -2.458385 -2.4402914 -0.2794746 -2.641584 -2.1405315 1.325937 0.7276482 2.0187237 -1.2693416 -3.2405014 0.75683427 1.5537994 1.4952018 -2.966554 1.1520792 -0.016510978 1.4660586 -0.82723355 0.7696913 0.9613738 -0.54177034 1.5469611 -3.5364764 1.0418226 -0.61184055 -0.30169582 -2.3836985 -2.969781 1.0800761 -2.8333817 -3.6155677 -0.8213595 3.53382 -1.0191618 -0.37619138 -2.8771365 -1.4645551 0.977357 -1.3795347 -1.6987114 -0.5973448 0.39256856 4.7253375 -1.698445 1.2753669 -0.5368993 3.5127635 0.7635593 2.8731558 -1.7514935 -2.811518 -1.4728413 2.699202 -4.033131 5.556449 1.724127 -1.1742945 1.2022729 2.8990767 2.3608375 -3.2612555 1.1803045 4.800987 2.0782251 3.2738633 1.1147398 2.7456646 3.042484 1.2250655 -1.408381 0.21419969 2.9634645 3.335219 -0.7101393 0.39409664 2.6411858 -1.0428927 0.57407045 1.4700099 -0.12860703 -4.192394 -2.0087926 0.03555516 -0.30469817 4.373311 0.44639397 1.0791861 -1.6260825 -3.3713236 1.0389405 -1.6700934 -0.9014793 0.93194824 -4.049895 4.046332 1.4367492 -4.759753 -0.21700074 -0.86596197 1.4737406 1.8037788 -0.36359066 0.94735336 -1.1147819 0.36365852 2.191361 1.6118035 0.6527944 1.0322092 1.5094588 -3.1495552 -1.1964654 1.1068178 -3.4411187 -3.1660228 0.67048335 1.2676415 1.3473092 3.3949559 2.822169 0.32043034 1.3377407 -3.5343056 0.8766051 2.720992 -0.09029671 0.078775704 1.2902615 -0.69067276 -2.7910423 1.6371686 3.8468497 0.51852727 1.3681529 2.6599119 -0.75839037 1.410914 3.022142 0.38150185 1.0454792 0.68965286 -0.19437006 1.2628294 -0.0402575 -1.846568 -1.6395898 -0.46400562 -2.7413554 1.5365267 -2.241875 -0.71907157 0.98617345 -1.8820219 -3.2133067 -1.2706107 -1.0705377 -2.2497556 -0.5951296 0.026832134 2.1555772 0.7705729 -0.9378456 1.5999672 0.15889613 1.9424263 -1.2383316 -0.20000482 -0.8953688 -0.15308481 -2.1041245 -2.9660187 -0.06543464 -0.81531155 -2.9109957 -0.4228938 1.4424081 -3.139217 -2.4634094 3.4953523 1.2132595 -1.2303947 2.153274 2.100566 2.1075041 3.4856462 -4.5804787 0.981499 -0.28070813 -1.9857302 -1.1818163 -1.9632955 -0.93454707 -2.4547503 -1.1782131 1.0150143 -0.09556853 2.2200754 1.1554475 0.12918171 1.5860221 0.63284194 1.7885197 2.5486476 -1.3123286 2.3041883 -0.7331694 -1.8906498 -0.7340846 -1.6775178 -0.59115934 -0.923509 0.6281116 1.8736726 -2.7931776 -1.8513001 0.3219189 1.2035053 0.66391367 1.6285237 -1.015231 3.78528 -0.7072164 -0.7334146 -4.780032 1.2171715 -2.3059437 0.9314455 1.813417	(1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is an enantiomer of a (1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate. It is a tautomer of a (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.
118753623	-16.213608 4.0225697 -21.227417 6.85106 -17.70655 -17.954226 -4.467799 -3.2669826 5.163102 6.1524153 -2.147174 -34.983032 -9.928625 29.49947 -11.182243 -3.9232147 11.01815 1.8250139 -31.31468 10.343399 -21.012957 -10.182628 -18.07328 -11.01433 -13.87793 -0.80034906 -0.75992835 32.24857 -13.091441 -20.396181 6.52772 -18.527718 -1.2245595 22.285738 29.418453 3.7300282 -7.212021 -7.861087 -23.865583 2.167795 5.3362303 5.19209 -5.301756 -9.565445 -25.090267 -15.875317 11.072295 9.939898 20.23353 14.987528 13.315731 -10.2163315 10.686752 8.77079 -7.2428184 -4.454892 1.7016973 -4.3001866 -11.605283 -11.077465 -1.8136673 -8.633287 2.2935839 27.561218 -9.869839 -5.6724844 22.865316 24.984243 1.7720635 0.6208293 -7.7511973 10.520712 -22.326605 -11.019114 7.659504 -17.724363 -20.880997 31.164927 20.244385 26.394035 -1.2309055 -4.5625744 -2.641953 29.242165 2.6496904 -6.0302606 16.811605 -6.547018 38.59781 -29.108654 -9.907005 -3.7473848 6.0252433 1.1120371 -18.72433 28.921839 -0.5943037 13.588124 -0.16174701 1.9505068 -3.94369 -14.283498 -25.172264 8.218526 17.600554 4.6517177 2.748385 -7.224179 -16.331673 29.333675 -9.57243 -18.18362 -27.17359 -14.723714 25.642218 -6.7799563 7.431075 10.956135 18.77171 21.029675 0.22375387 1.2074807 -18.314161 6.143026 17.145725 -30.735641 44.82258 18.929157 -1.56833 23.34531 28.335918 -15.744046 -31.251947 18.329632 32.910522 -0.10589452 17.67976 17.388676 20.609087 24.163334 -11.431149 -9.146462 -9.820359 13.139261 28.717117 -6.4108834 -13.564093 24.926022 -17.714344 -8.597165 5.4941187 -12.596971 -54.66633 10.188471 -2.1142235 -18.288237 21.305208 14.109596 19.33412 -18.743628 -17.493782 9.417562 -41.695976 -13.483115 0.48766515 -15.653458 38.975346 25.397032 -17.520351 -19.27873 -2.8695743 29.338846 20.928843 0.9313413 -11.648739 -21.936693 12.38274 39.104195 -19.135567 -0.09654939 0.236287 3.777495 -11.18724 -14.159799 18.847141 -20.161522 -3.092646 26.440159 11.807748 10.932394 17.810818 16.121227 8.151668 -5.795484 1.2618145 7.5899687 3.5450015 5.2122035 4.899627 14.780375 6.7306213 -17.733326 7.7415867 19.853697 5.9161854 12.385578 12.215499 -22.37048 0.441533 -0.37573886 17.547142 -7.7871184 3.1880767 4.6434903 1.2343829 14.796468 10.59272 0.2334362 -15.904898 -3.541927 9.681285 -35.279697 -10.275572 -2.7423534 -34.709095 -11.756631 -5.895089 -11.393922 -14.56762 0.8631981 9.874204 9.692237 4.153481 -1.1078761 8.004695 -6.1793036 14.98796 -1.22574 -2.4603884 -8.223107 -9.043863 -15.552961 -6.2543797 1.5100763 5.632001 -4.7755656 4.8287835 0.12604487 -9.662871 -8.324495 33.272995 18.163286 -5.790806 7.5772066 -12.623491 8.766463 13.064175 -14.964884 -3.8519003 -0.58603233 -4.3925805 -10.117078 -30.474428 -2.5862675 -13.326956 6.366343 3.6755128 4.071616 16.259136 12.172761 9.252118 -33.44968 -11.504739 17.882692 23.263277 -8.669493 8.914772 7.259354 -13.370576 -23.510311 -42.658768 0.5596117 -19.067814 19.63094 21.229963 -13.052234 -16.217964 4.2950625 26.973862 7.7360635 3.3086054 -9.375838 42.4868 -22.76058 -5.7074933 -30.90932 1.953971 -2.4170427 -7.142019 12.430008	Cyclosporin A metabolite M18 is a cyclosporin A derivative that is cyclosporin A metabolite M17 in which the hydroxy group at position 3 of residue 1 [(2S,3R,4R,6E)-3,8-dihydroxy-4-methyl-2-(methylamino)oct-6-enamide] has undergone addition to the double bond at position 6 to afford the corresponding dioxolane ring. It has a role as a drug metabolite. It is a cyclosporin A derivative and a member of oxolanes. It derives from a cyclosporin A metabolite M17.
10634	6.3230333 4.2972126 -1.4503875 -1.5024905 -2.770227 -6.121365 -6.3528023 -1.5496906 3.1281765 8.268986 5.795797 -4.481299 -2.1377845 10.579777 3.2475948 2.149619 10.397573 -2.822509 -7.362365 6.5207334 -5.883318 -8.10949 -8.310508 -0.21177113 -8.452896 2.5916016 0.3647745 13.103232 -0.09368342 -5.2663183 1.1962261 3.2008142 -0.661186 4.8160396 10.058322 -1.0325012 -1.4031644 3.9892836 -4.9981155 -0.07086511 -6.158863 2.710744 11.786597 0.48346448 0.80151254 -3.1812646 3.5576236 -2.6386857 -2.7397945 5.3801413 5.000843 -4.7352514 5.729892 -2.638852 2.656993 7.3543234 0.64388627 7.1635647 -1.4158584 0.63067156 7.1036696 -6.64291 -3.9128692 9.050356 -3.9514015 -3.6102176 0.81472516 4.356971 1.2251724 -3.443607 -4.586312 2.3992872 -3.8685143 -0.60455495 5.276072 -6.198295 -1.9663917 8.268237 3.345865 3.221604 -2.6952808 -2.216707 -0.92271435 7.172214 2.697631 -6.829376 4.9429164 -4.4602733 10.398836 -4.7391086 4.725237 -2.3400037 -3.5836651 2.7588055 -1.7100415 4.2250824 -1.8400421 0.7022933 -4.1609464 -1.5462731 0.42617428 -9.256453 -8.066032 1.091828 7.128355 4.0721693 -7.2981343 -7.1313887 -5.4418755 6.5858884 -8.219016 3.2176852 6.9600835 0.14939071 7.083624 -6.2476993 -0.4344539 -0.92742807 5.287659 6.549961 3.250916 2.9884408 -3.2080255 -2.7934058 7.701957 -9.334897 8.048804 3.3573325 -5.650386 8.166864 2.0207903 2.7223616 -8.428547 2.053352 8.289179 3.038528 5.5784335 2.9534335 6.27567 7.2688417 -5.827813 1.0636525 1.7860795 4.1221137 0.47137958 -3.3919227 -5.498882 5.054064 -4.5204425 1.4313649 -2.4542341 -2.1978962 -4.2629395 2.111194 4.47655 -1.6502177 5.8458104 3.8843825 5.8521476 -3.547646 -6.510788 1.4527478 -6.8251476 -2.8271387 -11.051319 -1.9102665 7.9870257 0.797551 -3.8071272 -2.9448156 -0.30829713 3.2782712 1.3142172 1.3231372 -2.1106231 -1.7841947 -1.1608592 7.7447653 -1.3126848 4.426464 -3.512908 5.950866 -7.272581 -0.926837 5.5004735 -0.661601 -1.1180596 -1.4547287 2.1225257 2.4300222 7.2372894 5.6533017 5.1898704 -5.542461 2.065833 2.801942 6.2251654 -0.62638766 1.9365826 3.494899 4.9989157 -0.40531898 6.2536783 6.5504384 5.4642043 5.984377 2.1971586 -0.6861855 0.9267662 5.7602654 0.23174822 -1.0461863 -5.685562 -5.3578544 1.8185424 3.6556695 1.2945971 -3.8504205 -1.794609 -0.08895026 5.710205 -6.5178227 -2.754487 0.2152462 3.2237775 -8.065005 -3.6190164 0.39328155 0.866995 5.3665805 -1.3144623 -1.789355 5.9232697 -0.47509155 1.0945472 3.4236631 3.508746 1.4715296 -0.61623114 -7.9919224 -5.902507 -2.4372153 -4.1979084 2.1113143 -4.813679 -0.37468916 -0.39406782 5.148673 -1.0665731 -5.662388 1.5824475 1.7295071 -2.5612986 3.1730325 0.690901 8.12934 5.305997 -4.354215 1.168118 2.1037154 -7.1377087 2.5862591 -4.435662 -0.6552097 -5.948907 -5.3598566 1.8170061 -2.7316947 4.771462 -0.7433073 -1.7311852 -0.5458727 -4.7240286 6.453355 6.9317737 -1.4037726 -2.2700288 -2.6004415 -2.0174005 -6.24816 -8.064511 -3.6242259 1.4291068 0.9925308 -0.26218256 -7.9788995 -11.411169 -1.5844636 9.220358 4.304304 1.0478117 -2.2041497 11.585058 1.1554338 -3.42323 -9.6410055 1.6395168 -3.3933458 2.1342068 4.741759	Androst-5-ene-3beta,17beta-diol is a 3beta-hydroxy steroid that is 3beta-hydroxyandrost-5-ene carrying an additional hydroxy group at position 17beta. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of an androstane.
6439678	4.3836927 9.729974 0.41155878 -5.9927845 -2.480946 -6.3972235 -6.8446455 1.2618872 -11.059049 7.3241453 12.810141 -7.128321 4.634351 3.4969628 2.6392777 -4.17624 6.177043 5.0436277 -13.090332 4.4113684 -1.3965683 -2.8019626 0.17409773 -8.304143 -6.2527895 4.693462 4.0292587 11.187746 -5.045201 -6.613723 -0.37288085 -4.901765 -4.2877574 4.9798875 14.100587 8.065837 0.5121573 7.137245 0.06358938 5.2679753 1.9304713 -7.4020033 -1.5942465 -0.52956444 -8.268276 3.7216225 -0.363471 1.6211734 -3.2617846 3.5407035 8.123459 6.272593 6.100223 6.094567 1.4773942 -4.280354 -2.350586 1.6240255 1.2045553 -4.949887 0.97803617 -9.209778 -0.32332826 10.921723 2.0834763 1.0836464 3.1545072 0.08538073 4.4820437 -10.267486 6.093798 -1.3303142 -4.682408 0.67667586 -1.2452893 3.08793 -4.382791 8.093059 4.1609135 3.4909935 -3.6425447 1.0525479 2.7679644 11.27127 2.3461325 -1.9704865 -3.1894774 -1.387369 10.15862 -7.32713 2.7457557 2.3189492 7.775773 -2.4626415 -2.014101 0.795506 -1.8853776 0.6889315 -0.4797259 3.1937058 4.4254613 0.113533095 -5.9740343 -2.1324298 -6.3076735 6.162946 -2.850001 2.3691928 3.772717 6.465623 -5.086897 -0.30892226 -11.239285 -5.8367805 -1.4115292 1.4608496 -8.316626 8.762417 5.87014 9.250457 12.785468 -0.009321116 3.9512286 1.7053885 9.32971 -17.111803 9.609929 12.778973 -6.1801047 8.960125 9.231825 -6.103327 -4.632137 2.0708368 8.204535 -5.541425 2.9019682 -0.117166296 11.998814 3.929924 -1.9307781 0.18900405 3.8579044 5.260818 8.420398 -14.582627 -4.10316 8.496433 -6.6886706 -1.5260898 -1.730331 -3.1011267 -10.623268 3.2832377 -0.99775 -0.2989244 -0.7434125 8.774947 13.349451 -2.8693004 -10.218837 7.0225005 0.056092978 -4.533182 9.279422 0.9541642 3.1538055 9.838107 -2.68172 4.618566 -1.4179431 8.392396 -0.53079724 3.772799 -1.2238187 3.2484221 12.035898 3.3483298 -5.8359365 -4.588622 1.413479 2.2388546 -6.709028 -0.44517568 7.326778 2.682583 -5.227589 -2.2828305 4.0501547 6.790874 3.0233564 10.16334 1.7840006 -2.9430897 3.93859 6.5346346 7.679597 3.1597202 6.4353952 2.3308408 1.6729324 2.6216094 1.2309345 -0.62586695 3.422794 -4.746598 1.2822044 -6.3988886 4.513183 -2.92473 -1.990512 3.7364502 7.8057156 -8.514496 5.011246 -3.7743406 1.747695 -7.8798103 5.42369 -4.325454 -3.5558336 9.438065 -5.6742654 3.825578 -14.924055 5.0340433 -8.702701 -0.58916384 -4.384002 5.748248 5.2140126 1.7832398 0.26742733 -5.2749224 3.7719507 -1.1099501 7.798976 -3.599853 -8.394355 -8.2778015 -3.729786 -1.5209775 1.5606232 -3.3198495 0.08904801 4.9797316 -3.6583302 0.22495489 -4.7303123 10.812738 9.059311 2.6273608 -1.0659283 2.4124036 3.946938 -6.373058 10.313411 -0.66859984 -9.490414 -5.744741 5.470925 -5.165202 -4.7308507 -4.111258 1.5436014 3.3404248 9.251697 -3.518456 8.400779 -2.4151165 -4.5598826 -2.0116265 -0.19502848 2.0801184 -1.3769032 12.088607 -0.4770872 3.4711077 7.1805916 -4.6899548 -7.985706 7.583475 -2.6861734 3.82025 7.1963615 7.263288 0.76011944 -3.718961 7.3823824 7.2085977 4.7375064 1.4006422 4.9479704 -1.863441 2.4838846 -1.3205501 1.1937853 1.5230004 1.9217974 1.5653583	5-HEPE is a hydroxyicosapentaenoic acid that consists of 6E,8Z,11Z,14Z,17Z-icosapentaenoic acid with the hydroxy group located at position 5. It has a role as a mouse metabolite. It is a conjugate acid of a 5-HEPE(1-).
47	0.21391243 1.2863234 -0.11637844 -1.7637515 -2.474953 -3.5480564 -0.90742695 0.7306072 -1.858459 1.2773031 1.1875314 -3.5426886 0.88341254 -1.2384847 -0.95920074 -1.2762765 0.06729935 -0.76829034 -3.1245127 1.4235728 -2.2487624 -2.5596995 -0.20870458 -3.3433414 -1.5253164 -0.16035435 1.1674517 2.9362025 -1.8507574 -2.651918 -0.30030376 -2.2587376 -0.8288453 2.9198442 2.1723297 1.9775202 -0.81072384 1.7937263 0.35653636 3.2789721 -1.2359828 0.556381 -0.21039313 -0.8949785 -2.6830692 -0.27862623 0.08849728 0.7524193 -0.520116 2.4854262 2.7787755 0.455223 0.30055988 1.95306 1.0458019 0.32192013 0.47091985 -0.10767215 -0.31041107 -1.0285268 -0.6667288 -2.9193408 1.1765704 3.5104938 -1.8009652 1.7413123 2.2402334 1.0350711 0.62330174 1.1498661 0.4575489 2.6695073 -3.2759762 -0.8280157 -1.1961348 -1.375098 -2.3682015 0.7724946 0.4821834 2.1472833 -1.6054655 -0.51559067 -0.9177091 2.5562632 1.7778379 -2.5643785 -0.6221757 0.3625133 2.5867465 0.106077656 0.056053527 0.23965566 -0.37336585 1.7254106 -0.47686252 1.8407906 0.73921186 0.013072282 -1.6072462 -0.69084543 1.0406351 -0.8395124 -1.9537001 -1.2128916 -0.6980885 -0.5567383 -1.8292986 0.15829876 -1.4152793 1.8014417 -0.010062516 -2.0298104 -2.8197713 -0.46499544 0.4230899 -0.19155696 1.1585084 3.057581 1.100809 2.2367072 0.5611982 0.061567664 -1.0982413 -0.44397599 0.22944252 -1.6346364 3.8425233 3.012945 -0.29992414 0.26075292 3.6672766 0.05507047 -3.77316 2.4328706 2.4240708 0.10794313 -0.012468755 0.72318697 4.750544 0.574165 -1.4426641 -0.17399892 -1.9520884 1.5659158 2.7825055 -4.5558243 -1.23451 0.97782344 -0.4151311 0.8597263 -1.0333626 -0.78106225 -3.4997978 0.85548973 1.4530793 -0.7612624 2.7690704 1.4775913 2.3362627 -1.0440084 -3.5009053 0.60725284 -0.27909496 -2.3722336 -0.31049168 -1.8738058 4.076211 2.642284 -2.9376063 -0.2312507 -0.5075614 3.1447916 0.8152067 1.3281933 -1.3842635 -0.89370036 3.5090606 4.0067425 -2.42768 -4.20094 1.7112448 -0.5913187 -2.95838 1.0455972 1.7679107 0.34659275 -2.6294177 0.910074 0.7908053 1.7730467 1.7759261 3.0424082 1.1630752 -1.0376128 0.013012796 -0.38724744 3.0951426 1.1874299 0.4488594 0.03414225 -1.7843956 -0.27499485 0.983525 2.8735301 -1.227843 -0.7004504 2.1436052 0.3967796 1.881155 2.0787914 0.6678573 -0.5022166 0.5077815 -0.6669615 2.1232808 0.80118227 -1.7880094 -1.2814538 1.9373336 0.061804276 -0.8119056 1.3519769 -2.4115367 1.7531946 -4.243012 1.0244753 -1.2989465 2.2068233 -2.0904188 1.8058667 1.1059391 1.6827176 -1.9131712 -1.3148172 1.9883204 0.5837564 1.3890933 -0.86535805 -1.627418 -0.8445443 -0.7769122 1.4250892 0.9418844 -0.0038913283 0.3175415 -1.7924068 -0.6713859 -0.21636766 -2.506425 -0.7130705 2.4010944 0.5156747 -0.94639957 0.5338755 -0.6629985 -0.44420108 1.0131365 -0.062837206 0.38221043 0.12896328 0.59150064 -1.8790531 -0.882987 -1.1026419 0.36501348 1.3192636 1.2669567 0.23894909 1.5753869 -1.1259367 0.1959343 -1.5105727 0.6871201 1.3078555 1.393465 -0.6278312 -0.4972716 0.03713569 -0.12953022 -0.8084135 -2.5563967 1.2091594 0.88410705 0.6924529 1.4107544 0.0095351115 0.40640378 0.050437413 1.12393 0.39558822 3.8234038 0.003956873 1.4304137 -2.6134179 -1.2511004 -3.0744195 -0.14606267 -0.27019745 1.2265278 1.8562859	3-methyl-2-oxovaleric acid is a 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD). It has a role as a human metabolite. It derives from a valeric acid. It is a conjugate acid of a 3-methyl-2-oxovalerate.
9690109	-2.8298497 5.695276 -2.0504067 -2.092133 1.0001097 -6.3105345 -6.3092394 2.3381164 -7.353382 3.5966258 4.5152974 -5.0127254 0.9953971 2.1017222 2.2142656 -3.431744 0.117938474 -0.7624587 -7.57537 3.6438892 -5.437658 0.4310037 -0.09382166 -5.335214 -0.1897401 0.41667008 -2.1301672 4.46875 -1.2573975 -6.0748267 -3.5162475 -2.670718 1.728975 3.0323017 -0.042713255 2.4550254 0.9959835 2.1835365 1.1787065 2.170611 -4.5715938 1.8138174 2.1242263 -1.7688732 -6.1269016 -2.7339451 5.134983 -2.0062048 -3.013371 1.8597647 5.8593683 1.2456806 1.5604026 1.1184756 -2.4973738 -0.8249059 -1.043828 -4.53577 -4.982649 -0.7603551 -0.8433794 0.8232355 1.1911118 1.7938575 -1.8528173 4.6249385 -1.5370722 -0.15464064 -1.55316 2.0623991 -0.40498537 6.0411525 -3.7376592 0.57196105 -2.1785145 -0.7913012 -2.6493738 4.1992683 2.6248052 7.1448736 1.7647563 -2.9271734 0.3342173 2.3715668 -1.874256 -2.1780074 2.9127433 -2.0979738 5.4487157 1.0990169 -1.7406615 -6.328865 -1.2784679 2.6180606 -0.8976972 0.8879509 -0.43234274 -1.7537249 -6.911915 -0.2622216 -0.96951526 -1.1076558 -3.297694 -2.3721466 2.4893777 0.21443324 1.4565653 -3.3190553 1.014236 1.3578569 -1.4496402 -4.3443546 -5.0011687 -1.7759576 3.6184459 -2.3976057 4.9615574 0.8321692 0.11968814 3.6526985 -0.40026963 -1.0445925 -5.375026 -1.6242766 5.656581 -5.6319485 3.1964693 5.3454967 2.006118 -0.9716208 6.3165545 -0.9813076 -5.5719423 2.5954478 2.9324474 1.3726811 -3.3586257 -5.444412 0.5214078 1.0799208 -2.2529235 0.1696611 1.9040024 4.492315 11.030477 -4.088502 -0.9168867 1.8725013 -5.5641046 1.3526797 8.151461 -6.108333 -9.209313 1.6419381 -1.112191 0.21103814 2.4024782 -0.16055101 1.3064711 -7.4074492 -0.6963214 -0.94861925 -2.8836923 -2.4429703 3.3463447 -2.5942395 9.775499 3.2826889 -2.3961585 -2.8664758 -2.492566 -2.055211 5.290817 0.35417408 5.0934253 -4.85475 5.1681533 -0.9305115 -6.28865 -3.3773837 7.192053 0.59917265 -4.0847673 -1.2956932 4.1334267 2.6843865 -7.9613514 2.2670174 0.019212663 0.7880517 8.639329 0.0034448802 -0.43434584 -4.285664 -6.0127273 -1.3777092 4.5091743 2.3445914 0.3270027 -0.7463591 -1.2661108 -8.122389 2.1477895 3.5407026 1.2498279 -0.9064573 1.1702011 -1.9655209 5.294368 3.7663848 -0.30689752 6.929827 1.0106502 1.5490611 5.2811666 1.5784028 -4.7245097 3.70657 0.8324727 -2.1532357 3.0780249 -6.64063 -4.6662107 -2.8949873 -9.496257 1.0847269 4.46738 -3.0250077 -2.197723 0.051885843 1.4015242 9.024331 0.73885405 -1.7498686 -0.8738812 1.5150691 -1.3622721 -0.22852272 1.3365837 -1.237747 0.56452626 -3.5225947 -3.107124 0.019955486 -2.5911608 -3.5106184 3.0941823 -0.6097411 -5.4158163 2.6425028 1.7928674 5.7462254 2.8063579 0.57486844 -2.9681718 2.9340248 4.3010716 -4.266245 0.1881098 -5.6988635 -1.9382817 -2.2763457 -4.6907735 2.0202546 -2.9604628 -2.0058773 -1.6417829 2.0750372 2.543809 3.1833258 -0.71336687 -0.9466822 2.1286604 6.5128975 8.252138 -3.9287302 2.3257005 4.5652685 0.27217814 -2.2495363 -5.9220457 -7.702785 -5.2306576 4.896997 4.376536 -1.6323568 3.9963312 0.24894601 3.3171864 -1.9558249 3.9947567 0.5435211 3.9952376 -2.7848747 2.137008 -3.4913764 1.6895578 1.719609 0.29587483 3.8779411	Armodafinil is a 2-[(diphenylmethyl)sulfinyl]acetamide that has R configuration at the sulfur atom. Like its racemate, modafinil, it is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disorder. Peak concentration in the blood later occurs later following administration than with modafinil, so it is thought that armodafinil may be more effective than modafinil in treating people with excessive daytime sleepiness. It has a role as a central nervous system stimulant and a eugeroic. It is an enantiomer of a (S)-modafinil.
887	-0.29376715 0.13329737 -0.46414256 0.14109524 -0.85349905 0.19037257 0.53513366 -0.03008696 0.18520088 0.08414546 0.25179055 -0.22675589 0.09106526 0.403363 0.35754505 -0.273184 0.10427934 -0.373711 -0.78839684 0.5520283 -0.34298307 -0.40534377 -0.3307083 -0.087055326 -0.517998 -0.020840243 -0.17160752 0.4396664 0.21397232 -0.68793744 -0.089696884 -0.023110352 0.19976348 0.65639687 0.7215197 0.12476226 -0.13989606 0.11617625 0.4990898 -0.2205579 -0.17575124 0.33755463 0.06359818 -0.30211174 -0.23671727 0.15354252 0.44639933 -0.02239614 0.21754676 0.46809408 0.17505734 -0.15357941 0.092058495 0.06752021 0.44065744 0.38970408 -0.078500636 -0.1451441 -0.031734593 -0.14312088 0.014184012 -0.2503341 0.32406387 0.5691479 -0.44001582 0.07423201 0.2787407 0.0498676 -0.2704141 0.00043305755 -0.045033842 0.22602606 -0.5409523 -0.03110258 -0.04211072 -0.024779566 -0.3755276 0.3885577 -0.16471963 0.23185371 -0.10711022 -0.15622962 -0.16505703 0.44410217 0.053319857 -0.20517385 0.12929994 -0.37473765 0.5681897 -0.27308458 -0.15711227 -0.28004572 0.18300506 -0.044536915 0.29031548 0.08093191 0.4198796 0.039406 -0.01151973 -0.19094391 0.24642864 -0.28606182 -0.24779156 0.019700803 0.14370939 0.064652756 0.094807506 0.24132812 -0.11986087 0.25664997 -0.19653647 0.09452055 -0.18059714 -0.2807079 -0.15868434 -0.040066697 -0.107481964 0.04055176 0.13904959 0.3339737 -0.28459385 0.25170928 -0.08615333 0.14459464 -0.18836296 -0.23007214 0.22864775 0.29984623 -0.07799848 0.37030786 0.16859683 -0.10886527 -0.6553744 0.00390923 0.14265215 0.08479894 0.06052178 0.02828069 0.70876896 0.35829625 -0.20113654 0.38488472 -0.11545482 0.006363757 0.7956487 -0.68472755 -0.6558132 0.51857 -0.26830703 0.14704704 0.12534484 -0.20460755 -0.68937767 0.3039904 -0.12037395 0.073654324 0.31931037 0.36142203 0.23397477 -0.37522605 -0.14888495 0.051624622 -0.18805228 0.096256286 -0.025921633 -0.35813168 1.0870502 0.6425917 -0.5121478 0.24348898 0.25170714 0.52779555 0.07550889 0.14235486 0.0015902072 -0.08432007 0.34404802 0.41235244 0.009449981 -0.046992183 -0.072844595 -0.20657608 -0.44080922 0.074163094 -0.162536 0.1626426 -0.5546063 0.33675596 -0.05541241 -0.047260657 0.29478058 0.5751087 0.13101082 -0.19651937 0.39585266 0.06466405 0.12547526 -0.007854242 0.39638472 0.20926392 0.11456363 0.049849555 0.49679285 0.31238714 -0.12089406 -0.051463664 -0.1995342 -0.07652712 -0.05124107 0.18479961 0.20746693 0.14892304 -0.0016538054 -0.12743297 0.41780365 0.19750506 -0.22928493 0.57447994 0.12647489 0.3584249 0.1931214 -0.2682284 0.06921659 0.09388552 -0.35799637 0.03526476 -0.09738203 -0.18663318 -0.034843758 0.0902646 0.40696678 0.37474114 -0.0011691973 -0.088876784 -0.05807981 -0.12263679 -0.3008853 0.23869887 -0.08709257 -0.24300994 -0.026487805 -0.26994073 -0.0540521 0.38190058 -0.2570489 -0.076010585 0.06316952 -0.17545697 -0.4050642 -0.24859199 0.020080395 0.015046787 0.4110687 0.48087776 0.29189548 0.090105355 -0.07348324 -0.20170021 -0.15516064 -0.12670681 -0.33746544 0.12231859 -0.5670925 0.10744816 -0.052646585 -0.09719202 0.4171673 -0.1998855 0.5006789 -0.16408311 -0.1868059 -0.0152789205 0.011417896 0.10197898 0.2598168 -0.4105914 -0.018342674 0.26625365 0.28482053 -0.21948099 -0.22700149 -0.025429972 -0.15650198 0.41898268 0.5524201 -0.3054325 -0.318936 0.119785115 0.16054147 0.31436527 0.16558184 -0.29472256 0.46576005 -0.38619512 0.13457245 -0.40995097 -0.010440551 0.046495225 0.13299362 -0.026559327	Methanol is the primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group. It has a role as an amphiprotic solvent, a fuel, a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is an alkyl alcohol, a one-carbon compound, a volatile organic compound and a primary alcohol. It is a conjugate acid of a methoxide.
68972	3.4245172 3.5469294 2.9742963 -10.012982 4.2806334 -4.64424 -2.8732214 8.446448 -8.094943 4.6683183 6.618553 -12.314392 0.81488353 -5.181439 -2.964696 -5.583102 -4.0601096 8.498907 -10.931734 -2.4388344 -7.4622493 -4.1645565 0.62484455 -19.536041 -2.4246035 12.496479 0.007878456 10.91614 -8.1510315 -5.863943 2.3264313 -6.4686456 -0.8878572 7.10265 8.819922 7.7215095 -9.11021 21.152136 -4.1371684 10.043417 -3.6234963 -14.885495 -0.47029954 -1.9490285 -13.329551 -0.6297019 -4.5260634 4.8641825 -0.030740604 9.503047 8.691601 5.3919625 7.8308363 7.358484 5.798812 -11.788373 2.4587424 -2.3469965 2.0208786 -4.141829 -3.808839 -15.357019 0.85897535 17.545362 11.026484 -0.06306151 -3.1514893 -2.1592271 3.2884476 -3.5743718 -1.4740946 -5.1828046 -4.6047125 9.625853 -2.434494 0.43896115 1.0469426 8.659337 1.0261713 0.28778437 -9.677495 -2.3027248 0.99539536 9.321278 2.9429517 0.45340487 5.545018 3.6779344 16.960127 -8.501723 4.243044 10.537858 8.635946 -3.1098049 1.8140138 -2.7974494 1.3231194 -0.124402516 8.364493 12.953445 7.71309 8.017503 -6.7963653 0.37016672 -12.9681225 8.915462 4.117084 4.172564 6.3259387 12.878543 -6.420109 10.796593 -10.219396 -2.7120523 2.5510123 -2.4073486 -1.6096344 5.075665 8.436568 14.3023 16.81697 6.881976 -11.567133 -0.48843673 4.653291 -19.920755 8.339964 13.576899 2.7057836 7.7982364 16.231115 -11.770022 -4.5219636 5.35652 8.651314 -3.6226063 8.353419 4.6155725 17.826456 -2.3020742 -11.266459 2.8797886 1.0897632 6.332474 15.208338 -20.149466 -8.662752 16.068182 -11.43946 2.4760156 5.7612195 -0.54692304 -7.499485 4.376034 -9.335543 6.4006763 8.177794 14.7286825 20.411753 0.5568669 -12.328108 2.6039164 -8.972105 -10.478805 11.383323 3.6574798 7.1888013 13.877896 -5.179235 10.978662 6.0616336 11.917657 -2.7173543 0.66772443 -3.9004512 -1.2232319 18.441761 6.289957 -19.039465 -19.191841 0.8883193 2.1880805 -5.9161963 1.5199045 10.019585 6.750875 -1.8947622 0.5043325 7.993316 13.17955 2.6842856 17.553349 -5.987405 0.45566028 -1.3179598 2.8019936 -0.40520954 10.299498 8.39417 2.850112 -10.215442 -1.8513407 5.073352 5.0105677 2.8032877 -13.059281 0.8309633 0.19975339 -1.0346551 0.15415436 -6.6905923 -1.540778 8.305052 -14.218585 -0.2339521 -2.4501643 -11.166686 -1.5431324 12.021798 -6.354222 -5.442382 7.6553802 -7.0619845 6.300965 -25.876793 2.875603 -7.209388 -0.5205657 -9.2670145 11.398914 -1.3889539 2.2138212 -8.303288 -5.284137 -0.32400241 0.56840146 15.883231 1.6657786 -5.3360906 3.4388957 -1.9548445 -6.432577 5.230767 -3.5080523 4.797249 6.724707 4.954936 -4.4530206 -5.7590637 10.978075 7.8810163 -2.6482236 -1.7339892 3.3646898 2.2531662 -4.6889806 7.3768053 -11.870151 -11.292146 -6.6601386 0.9563779 -7.989192 -0.6807462 -6.3456573 8.440072 -1.0535858 1.1325475 -11.303583 10.948539 -3.6049156 -8.578559 -6.3679304 1.3697714 3.172537 -0.20883228 16.281607 -6.4679065 -6.901609 11.340034 -7.0674047 -7.566476 -3.1630154 -4.977278 -5.043636 12.247822 5.4687114 2.434791 0.057810932 8.922626 9.200128 10.665773 3.9644568 7.3417354 1.2692558 5.5040884 -10.387333 9.517241 -1.2020848 6.3297133 7.8865705	Triacontan-1-ol is an ultra-long-chain primary fatty alcohol that is triacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is a fatty alcohol 30:0 and an ultra-long-chain primary fatty alcohol.
70936336	-2.0920546 3.3782654 -1.7600757 -1.2767566 -0.95531064 -4.061745 -9.456185 0.9948434 -5.2374697 5.1913223 7.552817 -3.4312575 1.3304689 7.8242836 -0.5014458 -1.0880301 8.868007 -0.4549806 -12.543999 4.704902 -8.38876 0.3287886 3.8709013 -9.281934 -3.691021 -3.6408994 1.1637485 8.723812 -0.95700336 -4.1049113 -2.328386 0.5489295 4.408239 7.4786654 -0.049085144 4.5270333 10.640928 1.279953 -1.669957 0.4076882 -3.7629414 1.0355556 1.8228295 -5.640275 -6.423107 -3.9586 10.143107 -4.7849536 -1.3789439 1.2866085 9.173688 5.0712123 5.3303766 0.003229536 -3.5229988 3.3071902 -0.02084206 -7.7450147 -4.0652056 -2.197722 2.0317676 -0.9768001 1.5310818 3.7438815 -0.4437598 2.788746 2.988921 0.31696087 1.485816 4.1145735 -2.9277043 7.5093646 -2.9932897 3.2412052 -4.5706296 -0.38254872 -3.5298378 2.9009185 9.543677 4.660504 5.1009216 -1.279781 1.368598 2.6413748 0.10137001 -5.682167 3.477106 -0.69523144 10.143051 1.0244209 -5.4365516 -12.672066 1.232273 3.271888 1.7684923 3.0308733 4.6026053 0.48647738 -6.6289783 3.3415742 1.1692358 -0.5062653 1.1715438 -1.9905103 -0.9804937 3.9546793 -1.6577268 1.9363445 2.0393364 5.573252 -5.6777163 -6.1638556 -5.057391 -5.5428634 -0.041116588 -2.964333 -0.42927927 2.808622 -0.0047983825 4.450089 2.2259939 -5.4908686 -4.3053646 -3.5810144 3.3599572 -7.0731354 7.8532 8.374462 1.4907885 5.143502 6.763478 -4.148359 -11.384791 4.326375 4.7609415 3.85662 -4.122047 -4.8234105 0.80152255 2.7534776 -3.9774995 0.87864876 5.3122373 6.9280043 13.037771 -12.998931 -5.0507617 4.880002 -8.318013 3.1197245 5.4499264 -10.295375 -9.141224 7.149912 -1.5113006 -1.3857464 1.0163126 3.145393 -0.06254214 -5.740446 2.2525663 -0.8238981 -3.2411284 -1.8062662 -0.9068014 -2.6517339 13.212276 4.422999 -4.005404 -5.7514477 -2.155261 0.9729135 8.660767 -1.2126452 8.594754 -8.481971 9.88872 0.30091304 -7.928925 0.6070279 12.813818 -0.8203883 -2.409138 -1.6925353 6.1334085 1.0088596 -10.631466 3.2005165 1.4325559 2.0482693 11.700533 0.08963798 -1.2156405 -8.035178 -1.3877083 -1.7014045 3.0161743 -1.8191086 -0.71271235 3.0785081 2.1246576 -6.103577 2.2291222 1.7131238 -1.4651921 1.9379059 -2.7552886 -4.370623 8.382926 2.2797515 -1.0894835 8.498338 0.84516513 4.8881087 7.7422915 5.4086905 -5.773809 7.9757376 -1.8539793 -1.2010429 6.448623 -8.345715 -7.611528 -6.9987907 -9.69804 0.6132525 4.1475706 -0.8766471 3.3220968 0.025747396 5.2085357 16.499151 1.3590841 -1.7784505 -1.9481055 2.6789749 -3.8417428 3.1838455 1.8822147 -2.534405 2.261983 -2.7072923 -0.6072073 3.0269468 -0.9707829 -0.5941185 6.135593 1.7745597 -9.98439 2.939949 1.8169068 11.897316 11.106119 -0.64063644 -9.316212 0.7217072 3.5588434 -7.2584295 2.8084283 -4.4795365 -3.433164 2.415491 -6.1779184 -0.8569802 -6.321351 -4.2662477 1.6547906 1.2063421 3.7125063 2.4527888 5.350931 -3.5927188 3.1015148 10.1061535 15.725292 -7.810107 1.8359921 7.9140453 -1.2636797 -2.129775 -12.697718 -6.713938 -12.92911 7.068177 4.6558046 -0.84965235 -0.51281583 -6.015956 3.863327 3.3893003 6.915431 5.3702507 10.025749 -5.571483 2.34977 -9.20706 0.3070417 9.072116 2.8853612 4.3292637	2-(4-tert-butylphenyl)-3-oxo-3-[2-(trifluoromethyl)phenyl]propanenitrile is a beta-ketonitrile resulting from the hydrolysis and decarboxylation of the proherbicide cyflumetofen. It has a role as an acaricide and a mitochondrial respiratory-chain inhibitor. It is a member of (trifluoromethyl)benzenes, an aromatic ketone and a beta-ketonitrile.
75529	1.245287 9.18454 -0.08540585 -3.2449355 1.6397362 -8.895073 -7.669953 4.311666 -3.0305626 3.0341806 7.985593 -5.0089927 1.0914888 3.3594024 2.873632 -2.441598 -1.5700011 1.4132462 -5.9287558 3.8695195 -6.277876 -3.7019393 -0.4556956 -5.4070826 -2.6732965 -0.88857627 -1.798319 4.153375 -1.6947713 -4.5292726 -4.1607265 -2.1891053 2.102962 0.85523933 -0.46890715 5.922672 1.2528274 3.9313834 0.4643237 2.422975 -3.560569 -1.4776657 1.8108467 -1.843488 -1.2719988 0.366323 8.165505 -4.077732 -3.8772388 -0.42019165 8.408024 -1.0854864 2.690096 4.475583 -1.354695 -2.4338257 -0.5415841 -3.9413939 -7.1103606 1.5632427 1.5492015 1.1910018 -0.26920003 -1.2712991 0.644794 4.262629 1.232008 2.3278835 -1.9123557 2.423362 0.46711436 -1.3278418 0.81903845 1.8536415 -1.6301618 -4.298929 -1.6703187 4.775206 9.190211 2.8577282 1.352736 -6.3798656 -0.74288094 -0.23617417 -0.4021317 -3.9949172 0.5098765 -1.2905744 4.427958 1.9247386 -0.33308437 -4.293186 -1.1381593 1.3181889 -1.1792593 1.7463458 2.2318327 -3.2912102 -5.1709943 0.4132297 -3.743318 -0.06601434 -2.9546468 -2.1352534 -0.9582612 0.087952 0.7664796 -5.960437 5.1459355 -0.67224634 -6.0077734 -3.476988 -2.156993 -0.52548814 3.8707547 -3.200975 -2.2525682 -0.4535911 1.056249 4.8150864 3.639683 -0.74388975 -5.8018875 -6.3356185 9.026803 -3.7947085 3.686696 5.305164 -0.17829157 0.12947658 0.25996077 -4.1606965 -6.3207216 2.2724266 1.9534941 4.691554 -0.48995587 -9.998599 2.147446 2.831509 1.9605541 -0.38440377 -1.2196196 4.895358 9.850398 -3.343922 -0.12109274 5.5621924 -2.9576623 0.50660014 8.217068 -5.7702556 -8.30465 -1.4747852 0.7603929 0.438946 3.2446613 -0.45526433 -1.5575153 -3.1218078 -1.9589666 -0.022877768 -5.7959785 0.0126770595 3.6818304 -2.2209783 8.454021 4.385637 -6.105277 -6.4237633 2.4139698 0.28321856 5.9340296 -4.275989 6.481817 -3.4131174 9.03996 1.8745527 -5.7424884 1.6801088 5.7306204 -0.109731644 -6.445007 -2.3997312 0.870114 2.7006853 -8.103364 4.6446447 -1.2946742 -0.9491454 5.982059 1.3550419 -1.9187002 -3.624983 -10.655834 -2.886343 3.653782 -1.3717511 -2.2086089 -0.7977447 -2.7830892 -9.249423 3.7900498 3.4054549 1.1161399 -0.19249974 2.1701918 -2.9904935 5.9132237 4.7130456 -3.117604 7.991144 0.05420508 4.4743385 3.7212684 -2.2138367 -1.568195 1.073516 -1.5368286 -2.6430087 2.3447163 -6.4443054 -4.997636 -4.5861306 -3.8936925 -1.1507865 12.6199255 -5.91258 3.3020546 -6.059933 1.2831154 9.824562 3.7188544 -0.0018934011 0.2595299 0.06671032 -5.627085 1.8917823 3.5339742 0.5460254 1.6916101 -6.7480984 -5.2158737 1.5799782 0.90731746 -3.1514702 6.696628 0.33820844 -6.158833 4.23192 0.0011468828 8.2803955 7.46669 -4.444145 -6.6330996 -3.505278 5.2752585 -5.6089063 1.3690441 -8.962525 1.4767456 -2.8167064 -2.571457 3.658817 -5.422327 -2.7483966 -1.6997957 2.9109702 2.8010774 5.239612 3.0961075 0.76059633 5.332537 10.030399 11.689264 -4.525806 6.949185 2.5804203 1.9484246 -1.4800749 -7.9223104 -6.942592 -5.7493415 5.633186 4.3537707 -2.411914 3.7425754 -1.156294 2.8293703 -0.7646457 5.8556843 3.703652 3.944746 -4.5464816 6.145055 -1.1851559 0.58401465 -0.19486862 2.4252439 3.457902	2,2'-dinitrobiphenyl is biphenyl substituted with nitro groups at the 2- and 2'-positions. It is a member of biphenyls and a C-nitro compound.
24744750	-2.4880404 9.817459 6.0241203 -0.23283732 0.6928247 -24.87001 2.1704817 -1.0797875 15.204426 4.716496 -1.9379869 -7.278238 -13.030243 10.607907 6.5680737 -3.3956938 6.6560864 -9.887818 -30.15897 14.004273 -6.5532446 -17.215788 -13.145661 -5.837288 -11.90182 3.2577682 2.0627735 6.5063343 2.4767385 -6.3307743 2.4576056 -1.5522487 4.2436438 10.81214 22.017979 -0.6899851 -6.0757737 11.549442 2.7254438 -0.40121233 -14.906202 3.5179496 -2.5902386 1.9198415 -3.4193246 1.4001864 -1.0080214 8.820568 -1.0207639 25.901966 7.983755 -3.673389 11.398115 0.2342702 17.63473 0.74765944 -4.897984 10.995319 -4.168746 -2.3543057 4.1898894 -9.397835 0.5222283 6.244135 -6.5269284 -1.3164636 3.7288258 5.389674 -2.2774339 -10.573619 0.83978117 6.347349 -9.732069 5.6190963 1.1580257 -8.065916 -18.955492 14.784612 -2.5858324 2.182313 -8.830863 -8.907954 -6.1667156 2.9336631 5.8054676 -1.46602 12.135483 2.966114 8.260265 -4.8317156 -0.51280326 -1.5041487 -0.8172568 1.9673647 -0.6932199 -6.752303 9.844425 5.3071566 -0.0025308132 -4.4087944 10.991452 -0.6114972 -16.560558 -0.25783196 11.73634 6.114712 -0.042851374 3.692869 2.5700142 3.9170718 -8.285679 7.821206 7.189632 -3.7243354 18.236713 -11.974583 -5.855388 5.419929 12.649113 9.575223 12.336237 3.855114 -15.465396 -4.107588 6.0052223 -23.456682 17.839315 9.2386055 -15.829934 9.260955 -0.9219233 4.3475637 -13.1002245 17.86689 26.705837 6.0872445 7.7960954 -4.135938 17.150816 16.327322 -11.207178 0.78422207 5.804947 4.2302437 27.094557 -7.489123 -10.654126 18.882975 -15.627895 3.870298 12.305571 4.8165298 -11.602487 4.0991025 -0.843941 8.423713 22.064398 11.8612175 22.905735 -5.4373493 -20.985052 1.8367972 -9.252114 -0.92340964 7.0327516 -2.9034297 35.164318 8.067155 -10.90745 -0.2929331 9.278638 13.364644 9.847157 -4.101232 -3.7722344 2.2209895 14.192253 13.543462 -2.972204 -0.8955023 -13.778738 2.564127 -12.0637665 -0.18547256 1.5354542 -5.412573 5.726157 -11.011427 3.4022534 -1.7636251 7.7694664 6.8060265 2.0862408 8.642292 0.26321945 10.171211 1.7767879 1.2447174 2.1351318 2.4324012 2.3830998 -0.8955709 7.107373 15.879675 6.835488 -1.4047881 -4.434043 0.83376646 -0.30640954 10.579912 3.0787356 -2.2716112 -10.473217 -5.1274614 -6.7119226 9.327943 -2.4024622 1.4668994 6.0556693 -8.774692 -3.3831182 -3.245485 0.6513078 11.573183 -4.0344377 -12.695409 -11.935455 2.5881672 6.7754493 4.350751 0.945794 2.8111446 4.4544764 3.4566832 -3.6393893 0.88610315 14.491717 -0.41849142 -16.391571 -7.3578224 -5.4520936 -3.6820247 -1.882404 -1.6489552 10.933016 4.062704 1.2182295 -8.467201 -2.5988963 -2.3634725 4.087314 4.0392346 -8.722281 6.803854 9.877226 11.085108 -0.3289131 -18.271748 -8.8661995 4.5560207 -9.795062 -7.347458 4.128767 -0.13038634 2.2849336 -5.4614425 9.894453 5.1410804 11.13082 -1.5348525 1.0955771 1.257065 0.30865842 0.7726083 18.977034 18.879276 -0.89349437 -8.323855 8.359846 7.279812 2.0461228 -4.552158 1.823368 -0.8914014 12.16253 -10.595815 -7.9014516 -5.8552737 15.222066 5.0820475 4.0686297 -6.101291 21.11413 -1.3341025 5.634375 -16.540491 -1.9735754 -4.9458914 10.273562 4.754693	Beta-D-Galp-(1->2)-alpha-D-Glcp-(1<->1)-alpha-D-Glcp is a trisaccharide that is beta-D-galactopyranosyl-(1->2)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative.
25246240	1.5252266 5.328939 2.9670622 0.06164596 0.8010693 -11.020624 0.5537444 2.1548777 5.256225 3.4532397 2.7740064 -3.765155 -4.6346827 3.2447503 1.959432 -2.4748445 1.0199586 -2.385923 -10.980184 5.1621037 -5.594907 -7.8582206 -7.057649 -2.4838562 -5.651455 2.6963463 0.2584956 2.6058216 -0.44678155 -3.4388607 -0.31577808 -1.1840912 1.444642 4.515811 9.21819 0.39252913 -1.470457 5.149794 0.28513196 -0.40680695 -6.865037 0.7940639 -1.440671 -0.45260733 -2.5851219 2.061738 2.0468867 1.305935 -1.7867237 6.6630144 6.6521893 -2.5669165 5.933252 1.4337695 7.9687333 -1.193674 -2.3218622 1.9976393 -4.4023967 -1.4354991 3.4271536 -3.853374 0.44175518 3.2734804 -1.4883044 0.15898867 2.0216005 1.9471204 0.69285595 -4.0678453 0.7719183 2.8667743 -5.426567 1.5895399 0.32156476 -2.0346177 -8.821359 4.414098 -0.25737703 1.0075077 -3.189647 -5.153563 -2.542315 -0.09428216 0.5335464 -1.0676728 6.9403205 2.442484 3.5705929 -0.3275474 -0.5979296 0.21335728 0.50270927 -0.003709346 -3.2382252 -0.6604127 6.630754 0.61562866 1.4914542 -2.15873 5.281364 1.1740695 -6.8310056 -0.66837984 3.0477724 -0.08022509 0.8925371 -0.3964017 2.943406 2.6652663 -5.03316 1.0818412 1.5888331 0.13062438 9.271046 -2.918876 -1.5299277 -0.87947476 6.405841 2.8687162 7.1226587 0.18868093 -9.549318 -1.3106505 3.0559132 -9.231616 8.519997 5.1029882 -4.2746506 4.2783103 1.2282199 2.557117 -5.6721716 6.739346 10.505032 2.1169596 6.3597813 -1.6457227 7.4901085 5.771889 -1.5481683 -0.29050663 1.4320742 3.246495 10.47657 -2.82382 -1.5962176 9.067688 -5.6733465 1.2645134 5.5916905 2.884087 -6.821282 -1.3074952 0.32886562 3.7865357 8.809337 5.392322 8.100398 -1.8009897 -7.2587852 2.0544674 -5.0042543 -0.65176696 3.1445286 -3.5293193 11.944511 2.8340678 -7.2014813 0.34437802 4.6558924 6.4442706 4.2001495 -2.3256927 -1.5032347 -0.3449269 6.8489833 5.200401 3.2371638 -0.7508449 -4.91359 2.131941 -4.707623 -1.7953306 0.015606716 -2.7674348 2.3709736 -4.2566166 2.6920996 -0.22103752 2.7933517 5.0451465 0.98382884 3.1944132 -2.445695 3.4834783 1.3176396 -0.2529937 -1.1949091 0.8499068 -3.1113632 -1.7169696 3.8308492 6.5356135 3.5017483 1.0017926 -0.46502146 0.85253537 1.9801201 5.461177 0.8635595 -1.2786372 -3.820205 -1.1039034 -3.7186887 2.6672876 -0.10532629 1.7016735 4.743328 -2.6363902 -2.3116117 -2.249827 -0.40521696 4.762004 -1.9472221 -6.5870557 -4.37746 -0.5872702 0.6374373 1.0737809 -0.65845597 2.6634648 1.1191984 2.3555236 -0.62979954 -0.9453347 6.434202 -1.9078183 -3.886795 -2.017105 -0.44464597 -1.2159929 -1.3443711 -1.7620674 5.5290804 0.60101515 -0.43268642 -1.8323967 -0.3692822 -1.0174401 2.0443485 0.927074 -1.9851159 2.965664 3.4154637 4.965829 -0.7497424 -8.776622 -2.4027858 1.7866532 -2.3718138 -1.2899965 1.7031207 -1.0830662 2.265257 -2.1106496 2.6199298 1.5173352 4.1158824 -0.078749195 0.4076031 2.0023634 2.4544995 -2.504913 7.9101834 6.5240693 1.2968274 -6.1460533 2.350495 3.4725766 3.1108832 -3.5903716 -2.0080245 -0.41210383 4.6070533 -5.9106717 -2.010279 -3.030176 4.6925616 1.6673821 3.0296123 -2.516196 6.7949843 -1.7674425 1.8507808 -5.9787583 -2.7592778 -0.2553064 3.9670272 2.9996545	3-amino-3-deoxy-6-O-phosphono-D-glucopyranose(1-) is an organophosphate oxoanion obtained from 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose by removal of both protons from the phosphate group and protonation of the amino group. The major species at pH 7.3. It is a conjugate base of a 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose.
14431074	0.92028373 9.502666 -3.4125173 0.6668174 1.4042796 -10.86125 -9.054326 3.4869041 6.4481344 3.8870456 6.1933184 -7.877493 -4.655906 12.10833 4.714426 -1.9342386 3.7881436 -1.1973711 -16.59561 5.506924 -6.3636427 -5.869458 -12.985266 -2.8613284 -6.184782 1.9337455 -3.5169528 5.556826 3.387663 -5.691185 3.5392225 -1.7903314 6.2725167 7.7756586 11.334985 -0.64352334 1.3532362 4.874281 2.6898234 -6.7885675 -7.3179836 0.18987098 0.9384357 -0.99602723 -4.951048 -1.7054467 5.4470406 -1.7837257 -2.008391 5.6159754 7.6492314 -4.4150114 6.6535764 5.345208 5.083601 -0.063224964 -3.8662534 -0.57012933 -5.9307947 -2.7622473 2.4923415 -3.7595534 0.7272596 6.9233856 -4.9352236 -1.6266258 3.090151 5.108203 -1.2575337 -0.8822204 1.289526 0.26459056 -2.7935266 -0.74972194 0.11640379 1.769371 -5.6343346 6.2747865 5.107932 3.440777 -2.691862 -5.9032965 2.6242416 4.7556133 -3.1702693 -1.4763772 6.003689 -0.9189178 4.9315 -5.2594357 -0.3667565 -4.265542 1.1966327 -2.570385 -5.660764 -0.8271895 3.458126 -2.6459324 -1.6648407 -2.2104356 4.2721353 -0.36127847 -10.445778 -0.53641784 8.257639 2.0909812 4.457225 1.8594015 1.2208548 2.459962 -4.083069 0.50598145 1.2072431 -4.1084948 12.818833 -5.3266325 -2.0655472 1.1266537 12.191963 7.5430837 6.410337 -0.85205454 -12.049241 -1.3611794 8.054655 -8.910179 12.216962 4.4128876 -4.9383626 5.4902706 -1.1024225 3.60185 -9.536327 6.7393775 16.603298 2.0093832 5.5308294 -2.2209651 8.241462 9.60873 4.3710513 -3.5176406 6.2446156 6.636932 7.8456397 -0.35334337 -4.032303 11.61279 -12.258933 -2.0347676 7.1450205 0.38428417 -10.961658 -0.2980244 0.47063255 0.17407273 10.300487 4.5952253 3.7246008 -5.231326 -4.618827 -1.8966444 -8.512487 -1.7825708 4.148211 -7.388739 17.027708 4.4798427 -5.2522554 -3.0732458 0.44462073 -1.5135541 8.022163 -6.3374567 1.2657646 -0.96629316 4.0183573 -0.9149057 2.0241284 4.8506117 -3.8499126 -0.07807186 -3.3703084 -3.3540862 5.332447 -1.0594425 0.14246947 -3.5509045 2.7530727 -4.236049 10.441149 -1.5940392 -3.1469462 1.8454517 -5.122745 2.5561125 -0.5805926 -4.6553965 1.5827484 -1.7823601 4.4366055 -2.8944268 3.6695971 8.057033 4.94031 1.0401733 1.8569661 -5.9370904 5.066379 3.2458875 0.59815335 3.5310938 -0.26716837 2.372887 0.75953674 6.078748 3.1878645 4.7893276 -0.4700559 -3.9056454 1.8494347 -15.330417 -3.9626496 1.3303475 -3.1021082 -5.509548 -1.2689662 -8.564624 2.4217227 -3.3587327 -0.25212678 3.2746222 3.0057883 4.6174808 -0.16419338 0.54935676 4.319272 1.9812065 -2.9240127 -1.3342545 1.7799479 -11.042754 -7.8928714 1.4571455 2.5685952 -1.4558136 5.613034 -2.739225 -5.0474463 -4.9125414 8.198097 3.3813257 4.8517084 4.595435 1.910331 5.6584783 2.7155645 -10.489629 -4.7839594 -4.4363065 -4.3063216 -2.0332224 -1.1965477 3.952877 -4.057341 -3.7171426 0.23171693 1.6401306 4.410275 3.020926 1.3328562 0.7165271 3.6747127 3.1220038 14.621839 0.6120673 5.8583965 1.2262118 -2.9069114 2.7880545 -1.4834778 -5.7703066 -1.0052997 2.9677322 3.6168633 -7.2335963 -6.4436107 -5.756624 3.1920812 -2.538932 3.1418996 -0.6132752 9.418327 -4.7663226 3.961661 -7.161981 0.58015597 -1.0104147 1.3554476 0.31082278	7-deaza-8-chloro-cAMP is a nucleoside 3',5'-cyclic phosphate that is 7-deaza-cAMP substituted at position 8 by a chloro group. It is a N-glycosylpyrrolopyrimidine, a nucleoside 3',5'-cyclic phosphate, a ribonucleotide and an organochlorine compound. It derives from a tubercidin.
6451891	-1.113695 0.9014479 -0.11389503 -1.8037013 1.2415226 -3.077058 -0.47093844 0.5309757 -2.0829213 1.3164935 1.2772642 -3.184248 0.69047755 0.39277163 0.671533 -0.53406286 0.150603 -1.9402938 -3.6075702 2.33293 -3.2587419 -2.7407172 -2.586807 -4.2966785 -1.7209239 2.1651993 1.4565153 3.2136626 -1.9175706 -4.050938 -0.5412798 -1.5270675 -0.105684735 4.621033 2.5210025 2.465081 -2.6059453 3.0185804 0.6411754 3.335451 -0.36079985 -0.5275461 -0.02393768 1.402422 -3.2458584 -0.9707638 1.0556972 0.6197544 -0.28035378 3.3058507 2.239206 -0.16892096 1.2920382 2.233766 3.3286085 -0.7572247 1.8225014 1.7595402 -0.31081578 -1.3410203 -1.0355976 -2.6856678 3.0081222 4.68372 -2.4394581 1.1832199 0.91941696 1.0195516 -1.145532 0.3407701 0.5710559 1.9561965 -3.049188 0.3185087 -1.3662724 -0.30196616 -2.501703 -0.81038845 -0.13578978 1.1950864 -3.4184966 0.24722269 -1.1002338 3.7034152 1.3457631 -2.771384 -1.1644949 0.7650824 2.1660466 0.7591252 -1.0327592 1.2439561 0.49535507 2.6329422 -0.14595154 0.39272824 -0.57264125 -0.9176482 -0.31253374 1.161938 0.37655723 1.6504037 -0.90890914 -0.5896293 -0.5221388 -0.49057117 -1.3140798 0.6862213 -0.58364916 3.4746487 -2.1260393 -2.0076208 -3.2070374 -0.052039832 -1.1062951 -2.3882627 0.9957174 2.2401965 1.6952903 2.7016106 0.7023849 1.8536166 -0.6823169 -0.56787133 1.3886573 -2.5775576 5.0429244 2.6820033 -1.5099318 1.3539962 3.4808934 0.5524023 -2.5546806 3.925703 0.953546 -0.7303073 -1.5563442 0.1429032 5.4483814 0.75448 -1.1099118 -0.83167046 0.6815765 3.0816278 4.087112 -3.4524992 -1.0646074 2.4879136 -3.0455668 0.9234868 -0.68860245 -0.23663956 -2.5466473 1.9908041 0.21232723 -1.3916883 1.4048795 1.7185518 3.3039231 -1.5825276 -4.6873827 0.8240845 -1.6970288 -2.9594526 0.84661615 -1.56181 3.2122574 3.7029204 -2.551984 0.05832711 -0.7861718 1.9168054 0.42277932 1.1553662 -0.112558596 -1.7384384 5.132634 4.132722 -4.1726103 -5.092142 2.5561135 -1.2943149 -1.1386328 1.312018 2.998212 1.6173072 -2.1860518 -0.884248 1.8905989 2.615048 3.3270462 2.460879 0.22267911 -2.3336122 -0.78881824 0.3156506 0.019891232 0.8478334 2.0366302 -1.1371458 -1.8050455 -1.3290648 1.1400483 2.7125027 -2.0113456 -1.1122255 1.5593401 0.84110105 2.0370002 1.0395987 -0.8129591 0.3923917 0.42059046 -0.83168083 2.405477 1.793135 -3.3225045 0.10790165 1.5717934 -0.40330467 -0.52588516 1.0860292 -1.9607913 1.3843719 -5.294597 0.19905086 -0.5775318 1.2199061 -2.0164154 2.3693047 0.2419324 1.4317226 -3.3776784 -1.3777524 1.1065598 0.91204685 1.4526068 -0.10016306 -0.050418414 0.49945855 1.1061287 1.4356542 1.7030714 -1.1467687 0.39452383 -1.7720047 1.2822038 -1.8914679 -2.3611202 0.6257208 2.4920933 0.88493264 -0.0007960163 1.6531662 -1.3186189 -0.5707587 3.225518 -2.9625993 -0.25236934 0.09249594 1.5645438 -1.6158241 -2.744455 -2.287348 0.44567332 1.324482 3.3279727 0.51764673 4.0322375 -0.6150556 -0.39710942 -1.3183705 2.4345732 2.9612014 3.2352073 -1.3511093 -0.05764395 -0.3632409 -0.213834 -2.0258868 -2.8671215 -1.0697234 -0.6237346 1.9976339 3.484087 0.32848078 0.53066415 0.54361373 2.0231316 0.24755396 5.4176526 -0.15495442 2.3320994 -2.124453 -1.2114891 -3.0112412 -0.48710465 0.33845773 2.0818062 0.49477065	N-methyl-L-methionine is a methyl-L-methionine having the methyl group attached to the alpha-amino function. It is a methyl-L-methionine and a N-methyl-L-alpha-amino acid. It is a tautomer of a N-methyl-L-methionine zwitterion.
71448928	4.0568953 22.791763 2.8190095 -6.3016915 7.7238555 -27.480453 -5.312183 15.018256 3.152036 13.53296 15.163126 -14.960618 -1.363004 10.380693 6.853322 -8.196544 7.373843 -1.5936449 -35.275036 16.787567 -20.777092 -17.68353 -18.618092 -16.270523 -15.3617325 5.4538684 3.266953 18.273039 -6.5374794 -15.4815035 -1.0875484 -0.3151202 4.36134 15.288213 17.822866 8.226775 5.098823 17.846329 0.11582233 2.9771998 -14.340755 3.822709 -3.6038213 -8.164643 -20.23701 -1.3095088 9.890879 -1.0060464 -3.1624265 10.270954 21.813482 -0.032058135 11.34142 9.852731 15.649158 -4.8777766 2.0046866 -2.3149977 -10.3166065 -13.183811 4.051119 -10.947628 12.831876 16.377012 -6.9518757 0.9941728 5.215328 2.3583386 3.3900738 5.629618 0.15861663 10.700927 -21.577623 9.108283 -1.3421803 2.6689866 -18.462358 10.995385 6.1519938 9.855963 -7.3403053 -10.3879385 -0.30172032 8.707892 0.77976346 -4.455237 13.606783 4.8358703 17.450201 -9.054893 -5.5162983 -6.090697 5.809591 5.5546694 -6.0160193 0.576326 13.052035 -2.8093984 1.6775461 1.8413973 9.022519 8.014195 -12.319102 -3.6164455 1.4619073 -3.397792 1.2373655 -1.4292003 6.954426 20.241165 -17.689314 -7.896865 -13.529229 -2.8616302 16.104729 -4.7095375 0.0005778372 2.5642977 12.037245 13.84438 14.944424 -2.0507696 -27.45759 -0.7670943 13.311485 -21.66377 28.702093 16.388866 -3.764153 18.45536 14.622609 2.3331254 -19.544693 19.783247 27.392363 0.9299867 4.46526 -2.6127148 25.313028 16.318472 -1.661196 -5.608907 4.915306 17.449614 31.417603 -23.151361 -6.2638836 25.387268 -25.19518 4.999742 20.607887 -2.7658453 -27.273539 4.994838 -7.7789655 6.4990077 20.601614 19.417189 22.142935 -15.419356 -12.809699 -0.023644581 -23.083927 -10.053292 8.738122 -12.322723 34.625397 11.678961 -15.139959 -4.8768964 4.9282284 9.743946 15.595425 -6.260139 3.5200238 -8.064515 25.843687 8.202964 -4.7414227 -4.4028606 5.197886 -3.4490442 -8.503488 -2.9105277 16.98119 2.7476676 -4.712312 -3.699117 2.3857596 -2.2925124 18.95978 9.511404 3.5545387 -6.9817076 -7.6172805 7.0202737 4.552534 -3.3664472 -3.4736543 -3.018083 -7.678567 -14.597333 13.158129 16.28407 4.3925743 4.046822 3.124947 -4.494983 14.761012 14.269879 5.635405 7.4662375 -0.18851961 5.925095 2.4140663 13.048284 -7.212769 10.526921 11.974728 -2.5883408 -2.3010066 -12.152356 -9.245186 6.537077 -18.908403 -9.683702 -3.8628683 1.3500352 1.509977 -2.629761 0.85189223 16.68046 -6.068906 -5.40115 -1.6627648 2.1537306 15.496211 -3.7670298 -2.6728802 -6.1060944 6.146194 -0.99687403 -2.7161427 -4.807236 11.362009 -4.0981655 0.9595996 -9.324426 -5.8673077 -1.0630485 14.456791 11.454872 6.3995066 0.045420542 -4.587599 9.36144 5.6943917 -21.835762 -3.9835181 -3.6411023 -4.701949 -9.969673 -6.0979123 -1.2552267 4.6479855 -4.8002963 7.9218707 4.354836 8.818764 -4.564422 0.36940318 5.598211 12.926156 0.032125533 26.447697 2.7703288 -2.092635 -11.334504 -1.1674948 1.5776951 -0.80803573 -10.144219 -9.574858 4.0553 13.1014595 -11.484816 2.3615532 -6.00797 9.89109 -7.375766 14.692017 -4.543269 16.365189 -7.426412 2.5998795 -19.266699 -2.344582 9.134081 6.4637017 8.530766	(3R)-3-amino-3-phenylpropanoyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R)-3-amino-3-phenylpropanoic acid. It derives from a (R)-3-amino-3-phenylpropanoic acid. It is a conjugate acid of a (3R)-3-ammonio-3-phenylpropanoyl-CoA(3-).
1340	-2.2316978 2.9515421 -1.7695987 -0.23380719 0.915922 -4.414475 -2.9004147 2.5182514 -0.6608018 0.35729763 2.54653 -2.9194436 1.1231036 5.906151 2.7884517 -0.18232542 2.186564 1.4300375 -6.6634226 2.5927322 -3.0715342 -2.0195994 0.27994668 -3.3357356 1.325556 -1.2202474 -0.9709014 3.6942537 -1.7330832 -1.738851 -1.7003124 -1.2977377 3.14204 1.5447457 0.4501474 2.665424 1.2316619 1.3736674 -0.07943337 0.013516691 -0.024203487 1.0508314 0.6170033 -2.944334 -0.7571308 -0.89031845 4.3136086 -0.91497153 0.18409997 1.5726879 3.254271 -0.060976416 2.0937934 2.3835967 -2.0875187 -1.8016324 -2.5669072 -3.865174 -3.0188432 -0.20192337 -1.8739389 1.2728832 -0.33901668 0.2470587 -2.0541596 1.2646024 -1.1778793 1.581463 -1.4807603 1.5659084 0.27170986 1.2863269 -0.21404104 -0.07184999 -1.0948501 -1.5658214 -2.4397342 3.6156802 3.6849532 5.0072207 1.3163103 -2.4369507 1.0171841 0.5084489 -1.8627923 -0.25182348 1.6050276 -1.130538 3.2714877 -1.3431609 -1.0488456 -3.5380166 -0.31802863 0.96028626 0.26910445 1.2410104 -0.49267405 -0.106997624 -4.7144537 -0.4958979 -2.530291 -2.0100026 -4.011213 -1.5368651 3.9351673 -0.63529766 1.3705702 -2.733442 0.74662215 -0.10414387 -1.493084 -3.550465 -2.3037882 -1.2152722 4.959948 -2.7724276 2.967858 -0.043403074 1.3682493 4.1483135 1.2405162 -0.5646397 -4.8735785 -0.82231647 5.2106004 -3.1659036 2.6103926 2.654039 0.40368316 1.6607312 3.523622 0.45054066 -4.823309 0.18582779 5.617231 2.6853633 -0.9771395 -3.8390853 0.7441178 4.971167 -1.1842132 -0.9636731 0.026447624 3.7745833 5.9612317 -2.0096958 -0.6209935 0.84607637 -3.965999 0.75111836 5.5664144 -1.5455844 -9.259969 0.84296525 -1.1694577 -0.17092492 3.6260068 -0.72243047 -0.19417919 -5.1468143 -0.0697637 0.6630352 -3.132488 -2.066243 3.743894 -3.2097964 5.8440785 2.3362653 -1.9440764 -2.8405123 -1.3668811 -0.5898656 3.7323694 -1.7043275 2.322041 -1.984265 1.7989665 -0.3444816 -2.215619 1.0465914 4.592922 -1.5973701 -3.1233652 -1.2329161 2.9669735 -2.0698833 -4.0226026 1.9944509 -1.6506145 -0.6989628 5.959428 -0.6340026 -0.37075353 -1.2692761 -4.0859485 -0.03582591 2.9600759 -0.96649814 -2.436743 -1.5820351 1.3498819 -6.934477 1.975167 1.3979441 0.22759014 2.022196 0.9958615 -1.5467703 4.4531918 1.9394261 -0.18972823 4.9510517 0.8063494 1.1334854 4.0202694 0.7401362 -1.7581172 2.1322448 -1.5407951 -2.4378388 1.0405602 -5.804661 -2.8721442 -2.8879297 -4.504132 -0.9678967 3.4577415 -2.1984103 1.2964404 -3.103353 0.6332523 4.701638 1.788201 -0.49679333 -2.5429723 -0.78714126 -1.1698692 0.3626483 1.3004361 -1.0010207 1.0568761 -4.2979913 -2.920064 -0.15663972 0.19497652 -1.7352052 2.1973677 0.36680105 -2.1410584 1.5819716 2.216423 3.0878108 1.5811737 0.2412096 -3.20717 0.22122873 1.9707791 -4.3764606 0.9193874 -3.3650103 -0.6579993 -2.0102978 -4.559 2.7499769 -4.4636555 -0.40842175 -0.7872927 0.44096538 0.6550313 2.560324 2.7126994 -0.8203395 -0.07059291 5.65686 5.4973125 -2.0653877 3.1298294 3.0817175 0.29607162 -1.5515645 -3.987263 -5.1970987 -3.4098122 3.7467077 2.2814195 -3.2184331 2.1572866 -0.012158116 3.3363574 -0.18676722 0.66213113 0.9043002 4.135966 -1.620727 1.0735133 -1.4940205 1.0272721 -0.8681011 0.9820796 1.8536152	Isoquinoline-1,5-diol is an isoquinolinol that is isoquinoline in which the hydrogens at positions 1 and 5 are replaced by hydroxy groups. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor.
119096	0.2117396 5.2551007 -1.0100869 -5.0652714 -1.7510371 -6.5235596 -4.3407326 4.259405 -1.8197522 2.4793324 3.3360474 -5.100992 0.9186328 0.58774906 0.7199336 -3.2040648 2.0970156 0.47907597 -7.353527 2.5818968 -3.6338015 -3.3724635 -0.6261843 -7.391018 -0.6744862 -1.3250549 1.0063891 6.0930653 -3.4462442 -6.1488028 -1.0266533 -4.035711 -0.3269384 4.3477435 2.3949108 4.892278 0.73106027 5.057191 0.37337533 3.9194558 -2.7486184 2.1837237 1.1519318 -4.613683 -5.2353897 -1.0798339 1.6115351 1.5371808 -2.081045 5.0893626 6.8423185 0.74060225 2.0782118 4.918986 1.5643461 -2.4627056 -0.5853778 -3.35482 -2.2472284 -0.8629802 -0.6217288 -3.9829268 1.0363653 5.31971 -2.5260925 3.8084552 2.5780041 0.035769463 1.8894137 2.954327 0.5770994 3.4201188 -5.088253 0.9058402 -2.813539 -1.0825126 -5.70024 4.438545 3.8988109 5.8406277 -2.5154986 -2.6736035 0.20281266 3.562283 1.1129235 -2.8350863 0.31087103 1.2941682 7.5170765 -1.4114171 -0.2438409 -1.1334993 0.5986728 2.9388537 -0.046775043 1.2004768 2.3890653 -1.1322259 -3.3631475 -0.27028722 -0.51656896 -0.82401276 -4.4851284 -3.192349 -0.8874557 0.28507292 -1.4859061 -3.4501326 0.102134556 3.164295 -1.2269002 -3.114129 -6.3114996 -0.74191844 2.8093126 -0.7693443 1.7338544 4.220308 2.1619132 5.728274 2.7861757 -0.21920946 -3.7275004 -1.582045 4.136839 -6.118247 6.457795 6.702391 1.031198 1.9431243 7.4058466 0.30940235 -7.26284 5.139227 5.2671065 1.7551901 -1.9981209 -1.263187 7.7203255 4.2272854 -2.6268768 -1.0959938 -2.9854279 3.4068384 8.684977 -10.550067 -1.6326171 3.5447543 -4.4735913 2.3523903 3.3470137 -2.5174708 -8.885038 2.3702006 0.45758823 -0.20952453 5.3661733 2.988833 5.9252224 -4.768149 -6.836379 -0.4885818 -3.0841725 -3.9067543 3.308476 -3.6512613 9.015306 5.1367702 -7.1145396 0.36277303 1.7978837 3.478175 3.5384092 1.380365 0.07571645 -2.0224833 8.179286 5.58836 -6.1461434 -5.7230673 5.581227 -1.0818236 -6.2275963 1.2982471 3.800624 1.8435638 -5.4296694 2.9941583 0.15075229 2.8692312 4.4191995 3.8559403 0.31099933 -1.9566004 -2.9622254 -2.4765217 4.038401 2.7319458 -0.0352275 -0.08443007 -4.2384405 -4.4907618 0.9309718 5.749261 -0.5915309 -0.81735563 3.1135283 -0.52382463 4.6193943 4.2662315 -1.6948365 2.4106364 1.8004506 -1.8188035 4.329798 1.0768883 -4.201971 -1.1665198 4.445302 -1.693886 -0.09902517 0.9658381 -7.335619 1.7600057 -10.128241 1.7812052 0.60102606 2.76708 -1.6369233 0.6108763 2.525847 6.0096626 -2.7231088 -3.8652492 0.9006717 1.6891608 2.9064393 -0.8487228 -1.9157102 -1.1406296 -0.33537063 -0.32547984 -0.20740171 0.032883406 0.16378503 -3.453448 2.3890886 0.26554653 -4.4898763 2.2873108 4.598263 2.8171904 1.1171855 -1.7148368 -2.7108967 -1.1721827 3.905895 -3.7324455 0.8457465 -3.715256 0.5405191 -3.7981102 -2.8511665 -0.9345737 -1.1098076 -0.35680228 -0.053202227 0.46463448 3.1912444 -0.598769 1.0397853 -1.8371584 3.045258 6.4889855 6.684262 -0.16603382 -0.32079613 0.3642046 0.70688754 -0.8146862 -6.0173297 -1.5550021 -1.3521309 3.0002074 4.5696063 -0.76585805 3.2348456 -2.0667667 3.9783084 0.30479908 6.725152 1.2096628 5.7917805 -3.2465599 1.4080329 -6.285291 2.167083 -0.40656734 1.8383241 5.86128	Mono(2-ethyl-5-oxohexyl) phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 2-ethyl-5-oxohexan-1-ol. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a methyl ketone and a phthalic acid monoester.
9925637	3.571508 5.5162315 1.074576 -5.8688474 -1.2003839 -3.9485168 -4.2326627 2.959309 -7.216398 5.894531 7.784116 -5.4135013 4.141333 0.93620443 1.0943965 -4.7060966 3.9996293 5.5614433 -9.929918 1.6505618 -1.430933 -2.5565555 0.047188014 -8.743231 -4.143523 4.569844 2.470639 9.622474 -4.3991213 -5.965045 -0.2322514 -3.6481943 -1.7744628 5.1115885 10.18584 6.192057 -1.4259595 8.156392 0.025756523 4.866729 0.58268636 -6.053342 -0.7684436 -1.3473525 -7.3555655 3.2444 -1.0407298 1.9073739 -2.0056133 2.8417609 5.952092 4.333464 5.2784395 5.223851 1.3150778 -5.05674 -1.9459919 0.14533871 1.5262828 -4.1644144 0.42519438 -7.163816 -1.0272975 9.769903 3.3151586 0.8019928 1.468527 -0.5449159 4.7158976 -6.225404 3.815382 -1.2695941 -4.1725216 1.9295352 -1.1810071 1.093663 -2.7356694 6.22948 3.2045503 2.016135 -3.6403441 0.5400295 1.0663521 8.404194 1.3285329 -0.35539812 -1.6130167 -0.12189076 9.2091465 -6.114667 2.5716004 4.162892 7.299978 -1.5132029 -1.2442191 -0.62659276 -0.41552225 0.48884407 2.001316 3.7899985 3.5044062 1.283509 -5.052758 -0.8754096 -6.163817 5.5129714 -0.6768444 0.6905237 4.034327 5.643971 -3.767277 2.4456527 -9.237173 -4.1120424 -1.3215487 0.41172415 -4.478072 5.8270917 4.635401 8.554388 10.36112 0.6216418 1.7835577 0.95682144 6.1240053 -14.855582 6.9728513 10.045633 -2.7900493 7.270191 8.539405 -5.9876246 -3.7515182 2.3733106 6.5243616 -3.9215121 3.0116608 1.1397218 11.371226 2.9557319 -3.7270749 0.89755905 2.1436217 4.147999 7.5691156 -13.50104 -4.4704947 7.75226 -7.7005577 -1.2788543 -1.0552666 -2.0966482 -8.442808 3.0645182 -1.2474414 0.60950035 1.4396513 7.823662 12.63606 -1.8552873 -10.092552 5.081055 -1.9690511 -4.763455 7.404118 0.409011 2.9363132 9.535213 -3.515693 4.8647323 1.4851482 6.9614162 -0.36481032 3.134041 -1.8418312 1.5136745 10.791246 3.0180047 -6.7842517 -5.5236225 1.7576398 1.5922644 -4.6916165 -0.0773512 5.9733872 3.4749799 -4.188948 -0.72483605 2.7980473 6.072233 1.9886235 10.2940445 0.095095985 -2.244699 2.2473319 4.1064234 5.231219 3.7477155 5.5810847 2.334779 -1.5943189 1.6674056 1.875975 0.9114128 1.0500021 -5.5329795 1.2542322 -3.2383518 2.7430215 -1.512955 -2.9642808 2.9110177 5.8235793 -8.212931 4.1901765 -3.968184 -1.5619409 -4.893606 6.584042 -3.2087204 -2.8069947 8.178795 -5.4305825 4.138764 -13.7607 3.5221188 -5.725584 -0.043341763 -4.039992 4.908991 2.8100588 1.5355642 -1.3294319 -3.9284213 1.5808481 -0.097171776 7.265566 -2.6548223 -5.221561 -5.0182323 -3.2652457 -1.843062 1.3213828 -2.2156682 -0.16787113 4.0928817 -0.61749965 -0.3878353 -4.0429683 8.72799 6.800204 0.17938702 -1.0235215 1.7392269 2.6013896 -4.274647 8.157468 -3.1610734 -7.1719418 -5.3018885 2.8115528 -5.553011 -3.5495045 -2.9720106 1.8166766 1.8057191 5.1303015 -3.814117 6.7688355 -2.3319783 -4.8276734 -2.8404644 1.1536763 2.397142 -1.5325217 10.32186 -1.8165209 0.90044 5.5818114 -4.5803804 -6.7990575 4.6684213 -2.3626428 0.052745104 6.201502 5.1084466 1.0635597 -2.3359354 6.612184 6.9477186 5.5821667 1.5279701 3.4716783 -0.4988282 2.5547864 -1.840737 3.0808406 1.60899 2.7922058 3.0122254	(9Z,11E,15Z)-octadeca-9,11,15-trienoic acid is a 9,11,15-octadecatrienoic acid in which the configuration of the double bonds at positions 9 and 15 is Z, while that of the double bond at position 11 is E.
7678	-1.1759443 2.0922754 -0.40100724 -2.0270238 -0.0685976 -3.1839101 -2.4731374 1.8730352 -2.7641513 2.027494 1.7661698 -1.7885166 0.68757266 1.3054943 1.515779 -1.8709483 1.0475614 -0.024225071 -3.1901348 0.88788986 -2.1065493 -1.0094423 -0.3480168 -3.442951 0.69548833 -0.70137453 -0.007938564 3.3117435 -0.95832497 -2.7148676 -1.5084574 -1.5019299 0.86713386 0.14018914 -0.71355456 2.5017588 1.3449459 1.4703557 0.12358027 1.5859519 -1.4591954 1.2772561 2.0192041 -1.7868522 -2.5399725 -1.2380302 2.8439646 -0.96736443 -0.7209324 1.7099361 3.3774846 0.33908367 1.7452588 1.9406391 -0.6770611 -0.6518387 -0.70709634 -3.033773 -1.9297038 0.108037814 -0.22594729 -0.5379246 -0.020742618 1.3429041 -1.3074969 1.9872773 -0.7217829 -0.73395336 -0.14087489 1.6889263 -0.06386463 2.199996 -2.1096807 0.70438874 -0.8216183 -0.5901451 -1.596246 1.8381383 1.3115504 2.6065466 0.47221687 -1.3091887 0.732416 0.41300717 -0.31410623 -0.9666663 1.3507265 -1.1873474 2.5370932 -0.35840577 -0.4234191 -1.8895297 0.26525992 1.2128077 -0.04410793 0.4041162 -0.1445862 -0.010289408 -3.1936467 -0.9718551 -0.8980652 -1.4106704 -2.1248713 -2.0024025 0.66733044 0.40981346 0.17136179 -2.2867155 1.2231543 0.86080074 -0.64815825 -2.3383393 -3.652661 -1.2126743 1.7853758 -1.6671057 2.7443912 1.2724172 0.08600503 2.447872 0.08406778 -0.030217588 -1.5767803 -0.42820418 3.0929418 -3.5452468 1.7779223 3.0586748 1.3973591 0.471888 3.7007964 0.49068397 -3.7954962 1.9026337 2.0948977 1.2655593 -1.7021549 -1.9322057 2.1090376 1.9039414 -1.5782975 0.23678267 -0.90440506 2.516685 5.245403 -4.612021 -0.18245174 0.5061531 -3.0224135 1.3966007 3.9392633 -3.1628513 -5.753929 1.0692816 -0.59314454 -0.09658767 1.4626291 0.36317277 1.9156761 -3.6438556 -2.143498 -0.15053114 -1.5134895 -2.418461 1.5831689 -1.0496848 4.7952604 2.009475 -1.7830316 -0.57488155 -0.030375823 0.29101393 3.0511472 0.7944969 1.3740312 -2.2920158 3.2907457 0.95964056 -3.792051 -1.8436153 4.5914865 -0.041648604 -2.9887013 0.02028051 2.1331632 1.0626738 -4.0686674 1.8168716 -1.4227083 0.16633207 3.6003046 -0.09173277 0.46127713 -1.926847 -2.0746303 -0.9203828 1.8710488 1.1450033 -0.102693126 -0.019881167 -1.2992523 -4.403341 0.54580724 1.6013727 -0.15160842 -0.15937613 1.2141783 -0.7939159 2.5489213 1.9292207 -0.312767 2.6621637 1.1254691 -0.18955582 2.3807948 0.41874814 -2.4452446 0.39961168 0.6483778 -1.3345702 0.9128414 -1.6536876 -3.0720108 -0.45433977 -4.154842 1.5566338 2.6549265 0.12633672 -0.9877876 -0.8589972 1.1843698 3.7579768 0.115144014 -1.2107991 -0.6381862 0.17198238 -0.9894509 -0.64567214 -0.0788292 -0.619385 0.22091737 -0.76971805 -1.062458 -0.03496173 -0.59109956 -1.9077055 1.0726554 -0.087154314 -2.7691798 1.1946642 1.2169363 2.8810198 0.88614154 -1.1453358 -1.9806589 -0.11665031 2.149635 -1.538849 0.028315388 -2.9946556 -0.5467938 -2.2050338 -2.3731613 0.7775618 -2.5347679 -0.30631125 -1.05347 0.62501335 0.6242365 1.5499849 -0.03397228 -0.80657154 1.3828012 4.499241 4.070077 -1.9996687 0.42953175 2.234938 -0.5130056 -0.4578248 -4.240968 -2.2947602 -2.4397342 2.507197 1.8724816 -1.1743467 3.0324464 -0.21630722 2.9399064 -0.32287884 2.8386493 0.72777694 2.3867443 -1.1713963 0.6775237 -2.4766269 1.3198199 0.5248463 0.5392265 2.4641137	Phenylacetone is a propanone that is propan-2-one substituted by a phenyl group at position 1. It is a member of propanones and a methyl ketone.
91825577	-1.4451582 3.5477433 -0.34115562 -0.5427755 -3.0466125 -6.410484 -0.22653516 0.69966686 2.3480864 1.1980138 0.5582278 -2.3089614 -1.881281 2.3207378 -0.79235584 -0.7476087 0.7530917 -1.0612376 -7.532329 2.83087 -3.4865718 -6.5199037 -3.2413092 -2.4671967 -3.078533 1.7261546 1.8475088 3.077853 0.40185326 -2.7487621 0.65947473 -3.6965446 1.6221236 3.721948 4.8817825 1.5006183 -0.81999105 1.9627787 -0.8445903 2.6611 -3.9317243 0.9563806 0.2175289 -0.25633585 -1.8653847 -0.9043149 0.6751671 1.3783027 -1.8521141 5.060489 4.4325023 -0.12057431 3.309511 1.606552 3.5015306 1.004645 -0.28391206 1.7902979 -0.9667789 0.02248703 1.2802955 -2.5033834 -0.14419797 2.0907922 -2.119013 0.42466745 3.993607 2.816787 0.44641602 -2.0990677 0.8055049 2.247365 -2.9751859 -0.292952 -0.348755 -2.1716328 -4.2556415 3.5114977 0.5614915 2.0571756 -2.5410466 -3.801368 0.07473356 0.46978736 1.7855705 -2.2748635 1.6634595 1.3009999 2.9446938 -0.87492996 -0.44300324 -0.8881528 -0.9311901 1.170181 -2.2019076 0.99757284 2.5331552 0.87173605 -1.4154012 -1.609828 2.6300519 -1.7272589 -5.137834 -1.7937537 3.2879047 -0.12243421 -0.98080915 1.0856216 -0.23235412 0.7476795 -2.1147947 -0.9797211 -0.32752797 -0.8883198 5.242618 -2.097084 -0.6804246 0.7663336 3.8100066 2.338825 2.630499 -0.5814107 -4.6141243 -2.5658271 1.7606143 -4.855379 5.4583883 4.3375196 -3.3167133 2.2366576 1.9610013 1.8418562 -4.6964297 3.1369197 7.7171693 1.3399259 2.3950663 -0.8745594 5.4212704 3.526176 -0.80674905 -0.6875477 -0.014353663 3.0983346 6.34278 -2.774861 -1.4978713 3.7728431 -2.3373525 -0.8396523 2.3498638 0.5965748 -6.022405 0.92700374 0.9067669 0.15818444 7.4183702 1.3030682 3.5048728 -2.377453 -5.4262934 1.3363518 -2.0769157 -1.7292856 1.6942986 -2.610974 8.541052 2.3400054 -3.9995198 -1.2611772 0.8546981 3.579442 3.1855202 -0.6240872 -1.087944 -0.62590057 3.8380153 4.6440954 -0.23337638 -0.2581096 -1.1742457 -0.6769928 -5.1086984 0.47113574 0.13084832 -1.8422458 0.43793875 -0.18834043 2.4213963 0.3138304 2.2999094 2.913709 1.8196614 1.5097396 -0.9889017 2.3374557 2.819991 0.96023744 0.09889239 -0.019105978 -1.7349763 -1.2003745 1.7448676 5.0687466 0.9970671 0.30409506 1.005373 -0.93739676 1.7744701 1.9712713 2.4320717 -0.60373783 -0.6402348 -0.7951466 0.2106531 1.9659567 -1.891437 -0.5510978 1.2734015 -1.3157741 0.48586974 -2.0870059 -2.1022987 3.57485 -3.37754 -3.1207023 -1.4191144 0.9009638 -1.0706847 0.32790366 0.8483089 1.632495 0.8222269 1.0372132 0.27116346 -1.5475897 3.0888941 -0.4604236 -2.3382516 -1.9501876 -1.2776536 -2.1983287 -3.1135545 -0.3831191 4.02696 -0.9862721 0.06443963 -0.08724961 -2.1868544 -1.6913807 4.277496 2.407104 -2.502579 4.164359 0.09143999 2.034517 2.3289146 -4.060702 -1.0370046 1.1129506 -1.0636268 -2.414465 0.35037053 0.14772329 -1.3117207 -0.07334307 2.2991858 0.49529585 3.3270812 -0.21802571 1.1115463 -0.33988193 0.22496659 1.9884896 4.840976 3.5226307 1.1272984 -1.2956257 0.37927154 1.0855391 -2.7146344 -0.9494091 -0.13683897 1.7777178 4.582318 -2.649472 -2.9065104 -0.5823698 4.084983 1.4270548 2.5134752 -2.6430202 6.5248284 -2.4572425 -0.38200855 -6.004842 0.15845755 -2.3409524 2.6995435 2.3340287	D-galactaro-1,4-lactone(1-) is a carbohydrate acid anion resulting from the removal of a proton from the carboxylic acid group of D-galactaro-1,4-lactone. It is a conjugate base of a D-galactaro-1,4-lactone.
67184	0.6019176 1.7821047 -3.1419673 0.36770487 -2.5197864 -0.13807061 -0.42016754 0.84221494 0.63499004 0.30452752 1.4432508 -2.1114337 0.19646733 4.032423 -0.82870483 -0.40164027 2.8138993 0.37074912 -2.0162716 2.1706214 -2.4193034 -0.0355888 -2.4795358 -0.7157636 -1.0670762 -0.9677254 -1.2625424 3.6113553 0.108743966 -1.5250003 -0.82391155 -1.1290836 1.1446105 1.9790226 2.302004 0.4276888 0.2496057 -0.55610716 0.50061595 0.25679502 -0.7589726 -0.056676134 1.5224583 -1.0752101 -1.1832036 -0.8135851 2.0900993 -1.3655123 -0.9811001 -0.8888836 2.0949817 -0.30562636 0.2829808 1.7967582 -1.2259088 1.0264482 -0.6208283 -1.6493406 -0.51737636 -0.41978553 -0.4527108 0.7061124 -1.260497 0.05952117 -0.84171426 1.3206323 1.1461616 1.4420216 -0.25392804 1.354926 0.039892256 0.42710233 1.2586133 -0.88571656 1.3708984 -2.147991 -0.32749155 2.740365 3.620638 2.147614 -0.8093356 -2.1675653 0.09049143 3.0074558 0.7041322 -1.7762057 0.24614884 -0.86498845 5.159134 -3.8489258 0.38194066 -1.1074822 -0.85932297 -0.19861278 -2.4635155 1.8918738 -0.07881957 -1.3719093 -0.717914 0.61261994 -0.30614275 -2.315176 -2.2607393 -0.113738984 1.2753844 -0.14022255 -0.09617982 -1.5846877 -2.0897512 2.7337437 -1.3626925 -0.6276272 -0.05881679 -0.14707938 1.3882213 0.4074644 -0.63196754 -0.78867596 2.4783497 1.7139105 -0.78319323 -0.3542912 -2.3709557 -0.7158979 1.5660315 -2.1154056 3.0652342 2.252965 0.14338642 3.003012 2.106565 -1.0113181 -3.5072145 0.747383 3.288748 1.063366 2.9681704 1.729392 1.6172556 2.7443347 -0.25955343 0.30950356 -0.27938184 2.3068633 0.8224249 0.71748435 -2.7533307 3.3756723 0.07569946 -1.0458887 0.5640466 -1.4648776 -3.0928817 -0.2358533 -0.67673147 -0.8813337 1.685063 0.37901476 -0.4032441 -0.79658306 -0.7315094 0.33235502 -4.531579 -0.38309923 -1.3302041 -3.2853916 2.9139793 0.74185526 -1.5994071 -0.86531156 -0.5158047 -0.3590753 2.126639 -0.13860138 0.39679158 -1.310643 -0.8169505 0.9215058 -0.014964238 2.463686 1.0993903 0.7896122 -1.3312771 -0.65998024 0.882072 -0.5097466 -1.226463 2.3165324 -0.7419904 0.6529951 2.4764376 0.8493726 2.805032 -1.142636 -1.089459 0.89444375 1.9502449 -0.6109768 -0.016756192 0.44675377 1.0096376 -2.0287051 1.7941691 1.3651159 1.3358114 1.8351576 0.70777214 -2.366601 0.032715652 1.227806 0.23656027 0.94345546 1.2385873 1.4284904 2.3840644 -0.15681161 -0.40102565 -0.94002974 -1.2928942 1.5291368 2.488402 -3.0568404 -0.89519584 0.21950139 -1.9473794 -1.0015503 1.3744775 -2.0636342 -0.7124217 -1.9886287 1.2774534 0.5552018 2.0228386 0.36014056 -0.06446746 0.18544954 0.31950095 0.72062457 1.1179632 -0.6018871 -1.2259805 -4.361714 -2.8802683 1.0314544 -1.501885 -1.175571 2.836485 1.3115298 -1.4845438 -0.91288835 2.165985 1.5853689 2.2020383 -0.11892003 -1.4624783 0.93395805 1.8220614 -1.7579267 0.8160292 -1.1614897 -1.176904 -0.04172215 -2.22395 0.4428169 -3.0889723 -2.0238733 0.026591957 -0.36489952 1.5354642 0.47421557 0.62206614 -0.47753495 0.093293175 3.7940292 2.435735 -1.3976192 0.5748663 -0.49608833 -2.431577 -3.2091117 -3.7559505 -2.1164765 -2.413683 0.89113575 1.4981911 -2.359002 -2.3118324 0.15909383 0.9934309 1.2200805 -0.1410133 -0.57702637 3.2029808 -1.6584337 1.2518231 -2.3774433 1.550835 -0.56548786 -0.8609125 0.8928027	N-bromosuccinimide is a five-membered cyclic dicarboximide compound having a bromo substituent on the nitrogen atom. It has a role as a reagent. It is a dicarboximide, a pyrrolidinone and an organobromine compound. It derives from a succinimide.
20849047	5.6991034 6.0691485 -0.34572724 -3.6940064 -4.3527474 -10.048592 -3.630304 0.119202904 2.8491778 9.248131 5.2999053 -8.363126 -3.2811072 9.060308 0.9913708 -0.027253151 9.11584 -4.4141593 -11.930705 6.7229624 -9.366631 -10.485814 -9.857684 -3.2814403 -10.707934 4.9692235 3.4512613 15.512141 -0.46919197 -8.204671 0.58463025 1.1980627 -1.5183902 8.347285 13.836372 -0.2775663 -2.3992958 6.259658 -5.327413 3.2099314 -8.195368 -0.20173562 9.55396 0.048356872 -4.138896 -1.4444857 2.779652 0.25467739 -2.2681158 8.598472 6.585874 -3.392279 7.57605 -1.5119003 5.7978725 5.3584185 0.95758086 7.1235476 -1.5906829 -0.5236709 6.948643 -9.321693 -2.0033126 10.15714 -4.837632 -1.897085 3.7026074 4.821755 2.7409358 -6.5163555 -4.359188 4.3628716 -8.130863 -0.19507721 2.674408 -6.8687887 -5.250449 8.5627775 2.6462078 3.6105306 -4.326508 -4.206829 -3.0375981 7.733594 3.19297 -7.4270334 6.7988873 -2.0237248 11.324989 -4.4515433 3.8800771 -1.2182541 -3.2401228 2.5748537 -3.1631615 4.8299847 0.7380507 1.9072193 -3.5900345 -2.7615376 3.5149262 -7.6935534 -10.804523 0.49648452 5.649172 4.703679 -8.113782 -5.7523646 -5.3584704 8.419954 -9.82816 3.4398372 5.397035 -0.4641793 8.427123 -7.410761 -0.021140456 0.86764276 7.245267 8.691741 6.461548 2.6161554 -5.9651675 -2.9376643 5.6302853 -12.909754 11.628268 6.405053 -7.134899 8.020387 4.592567 1.6992853 -10.6181345 3.3710644 10.328745 2.1200902 6.9287925 2.4356406 12.373614 7.6950283 -7.945108 2.1284394 2.4489756 5.620178 4.6596255 -5.933891 -7.24999 7.6829076 -6.4521923 1.1893802 -1.4949819 -1.1799887 -8.278617 2.3674276 5.0575023 -2.041935 10.009527 5.673066 9.853261 -3.50748 -11.116813 2.8540866 -7.188644 -5.230164 -10.615592 -4.3085747 12.545132 3.3409138 -6.9028425 -1.9277287 -0.5797228 5.916626 2.3861737 2.4249303 -3.1357245 -3.3720102 2.5052283 11.528039 -3.2422187 -0.2883377 -3.5168362 6.105445 -7.9919224 0.7413342 5.101359 -0.4035924 0.28297246 -2.1272151 3.8498545 4.722012 8.971669 9.407237 5.0368905 -5.4870195 1.2346575 4.137821 6.884778 2.2134097 3.366363 3.491536 3.0874171 1.863863 7.5206165 9.288085 4.872086 4.4663386 3.0420966 0.64314264 2.6768107 7.2880483 0.5882652 -2.7345476 -7.2729454 -6.6107264 0.688871 3.1158354 -0.040182263 -4.0897827 0.7927295 -0.8124479 4.1907625 -6.377378 -4.477373 3.045984 -1.1346955 -8.783973 -6.279717 1.7294217 -1.4652281 7.1461616 -0.08657147 -1.2735269 2.90397 0.5597895 2.3979883 3.0642202 7.3591723 0.08469562 -1.8924758 -8.064203 -6.0740504 -1.4862028 -4.330482 1.5285267 -2.3239949 0.112816885 -1.8472507 4.649433 -3.0925293 -5.611449 5.6459813 1.5327874 -4.3409085 5.630553 1.3076533 9.4552355 6.014308 -6.3996053 -1.3480719 3.7044015 -5.749018 0.54046786 -2.7273524 0.39646107 -3.3931303 -2.23031 2.6934202 -2.421948 7.298567 -1.7705466 -3.1261559 -1.9272473 -2.122894 6.377744 10.603358 1.9315823 -0.7118772 -3.6760757 -1.5111539 -5.988163 -7.677397 -3.563198 1.5569897 -1.1412371 3.2395546 -8.477031 -11.863831 -3.8441343 11.293942 4.2391944 4.5471525 -1.5676364 14.370681 -1.3180503 -4.0117536 -13.679067 0.5205579 -3.039433 4.8221936 4.9385495	Hyocholate is a bile acid anion that is the conjugate base of hyocholic acid, obtained bye deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite, a rat metabolite and a mouse metabolite. It is a conjugate base of a hyocholic acid.
71627316	8.098563 22.33888 5.481824 -11.028784 8.5591135 -27.046795 -4.9235797 18.726921 1.2919652 15.29198 19.622326 -19.124914 1.1623341 6.498703 4.9776125 -10.649352 6.6894894 3.8056095 -38.690598 13.54404 -21.991022 -18.999905 -17.951017 -25.65575 -18.031807 12.496366 4.889089 23.88472 -11.443909 -16.931993 0.89387375 -2.6222146 3.117314 19.369814 24.662548 11.816332 0.5312785 27.953661 -0.88741904 7.635502 -12.857085 -6.184461 -5.944024 -9.160353 -25.004126 0.05248694 4.8784328 2.1110084 -2.6043332 13.606892 24.595177 2.360725 15.4525 14.6680155 20.499916 -10.903722 2.897562 -1.2862445 -6.816766 -15.339863 2.7434888 -18.819727 11.402868 25.505062 -0.014504924 -0.32240278 4.275286 1.0057824 7.846545 0.959249 0.7424595 4.9679527 -23.752356 13.590416 -2.0349422 3.7042487 -18.434233 13.883536 6.8722305 7.219009 -13.277926 -9.8506565 -0.006377086 14.76544 3.2278717 -2.7590039 13.362875 7.4431076 24.37365 -15.293838 -2.1445506 3.1999204 12.240373 2.3727794 -5.621701 -2.5616438 14.917639 -3.1366203 9.817894 9.333041 14.097389 12.430614 -15.050147 -1.6182547 -6.902913 2.5472796 3.6303475 1.1979973 10.330417 27.729385 -20.607857 0.8298148 -17.855675 -4.926192 14.612244 -3.8871028 -5.117313 5.657973 17.733063 20.649166 25.777842 1.4267387 -28.351187 -0.704033 14.407457 -32.474205 32.743027 22.054203 -3.664066 25.051718 20.608664 -5.392568 -20.354012 22.060041 31.170052 -2.137242 11.931915 2.1387458 35.32824 16.295576 -5.9287853 -3.9144578 5.3461466 19.342627 34.042347 -33.37778 -11.435531 33.878582 -29.506 4.264976 17.784843 -0.1524511 -27.333958 6.495638 -11.805539 8.344779 22.254791 27.582022 34.01308 -12.672866 -20.382442 3.2080233 -25.75891 -14.543922 14.850667 -9.254416 33.04038 19.326113 -18.121202 2.763729 9.244161 18.124918 10.607011 -5.343136 -0.55795497 -6.5131083 33.318966 11.690242 -11.161812 -12.457213 2.124954 -1.7134938 -9.797995 -1.1799134 20.590197 5.1682286 -3.4437904 -4.6516023 6.089596 4.6164436 16.501171 19.913513 1.4233048 -5.3277464 -4.3806887 9.781121 3.9177954 0.7008208 2.0214672 -0.24218832 -12.10082 -10.591019 14.538841 17.439457 3.7076879 -3.314626 3.12569 -4.2861433 11.774554 12.221175 0.5031481 4.521324 5.4598994 -3.8226354 2.0644066 10.49558 -10.397181 6.721848 18.084457 -4.3601513 -6.3174453 -3.6232796 -12.171062 11.496175 -29.008625 -7.440553 -9.913257 1.0619997 -2.6655605 4.000632 -0.6159432 13.849077 -10.646054 -8.18918 -1.1579432 1.8486131 25.122185 -4.060626 -6.955007 -4.569787 4.404232 -2.7679448 1.1180454 -6.92243 13.401604 1.726114 3.1377296 -10.926153 -6.776629 5.461643 18.063023 6.681954 4.2799883 2.6743364 -1.478543 5.52092 8.981064 -26.09264 -10.7712 -6.377958 -2.4944837 -13.059393 -5.9038754 -5.7495294 9.867263 -3.837248 10.408801 -2.476862 14.216396 -8.445027 -4.350553 2.1078305 13.278346 -0.695729 20.182617 14.435933 -6.527504 -15.215849 6.0186586 -1.410393 -2.76452 -6.3639874 -10.676603 -0.9919788 17.596222 -6.017189 1.4066876 -6.998311 13.377472 -0.029173583 18.928955 -2.531685 17.936205 -5.1977587 5.1890135 -21.1561 2.3133888 7.9922204 9.227558 10.602812	Trans-2-icosenoyl-CoA is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-icosenoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-icosenoyl-CoA(4-).
123991	0.039259 1.8987615 -1.0858754 -0.6420745 -1.467747 -1.936191 -0.75447476 0.79348195 -1.3312948 2.3791125 0.031094253 -1.6544566 0.9385066 -0.61452055 -0.39660448 -1.2141986 1.23286 -1.2770013 -2.4334953 1.3419493 -1.0066528 -1.9149156 -1.3472964 -2.3423438 -1.2940632 -0.20210521 0.3324241 1.9480963 -0.35106885 -1.9122826 -1.007941 -0.19398326 0.3001124 1.8631436 1.4338791 0.58402246 -0.98234767 1.0488712 1.1600538 1.829791 -1.4285979 0.8585147 0.806154 -0.11045396 -1.7104311 -0.07690027 -0.14816275 -0.24420892 -1.0494887 0.6133326 1.6973901 -0.2236454 0.6176932 1.1420048 1.222177 1.0294486 -0.02520543 0.009211481 0.024877906 -0.77420807 0.3575865 -0.8834688 0.15044418 1.518179 -1.7013958 2.3139641 1.1034589 0.124966025 0.62608457 0.77214533 1.7882676 2.3294306 -2.2817163 -0.8047503 -0.8730828 -1.0940646 -2.1066685 0.26272428 0.66480446 1.9822445 -1.9170082 -1.3518662 -1.1567938 1.6193365 1.394925 -1.220713 -0.8013412 0.34521538 0.6849288 0.57109237 -0.76422286 0.39044863 -0.031696394 1.9686117 -0.711331 -0.19087195 0.7407443 -2.1193614 -0.9515717 -0.31717402 1.9163928 -0.8412873 -1.9524229 -0.9573045 -0.13106756 -0.7247858 -1.1036642 0.059745617 -0.07923809 1.036598 0.3431706 -0.70945597 -1.2292796 0.3960681 0.36682305 -0.6242468 1.2276882 0.6645772 0.8145278 1.3444755 -0.443867 -0.25450176 -0.50701886 -0.52814925 -0.8064068 -0.8637861 1.372105 1.7731761 -0.60888517 -0.0719208 1.3586777 -0.26911485 -2.695975 1.4203689 1.7649207 0.16628322 -0.57568485 0.23491427 3.6021748 0.0808516 -0.41400385 -0.5087734 -0.42338637 1.5174229 2.3556712 -2.6218927 -1.1310588 1.346786 -1.5643401 0.9761882 0.008906782 -0.44553432 -1.3301632 0.7877365 1.5527691 0.21685675 2.167124 1.6951246 1.1751976 -0.81989384 -1.9132903 0.45315593 0.3587429 -1.3739018 -0.9118231 -1.7900041 3.1268244 1.7261317 -1.270082 0.18343851 -1.1309247 0.43798494 1.1138225 0.23822717 0.80196226 -0.67861986 2.2573214 1.5035462 -0.2719475 -1.2996664 1.7293684 -0.95442855 -1.8248979 -0.41369617 1.523948 0.17077027 -3.0508015 -0.36945337 1.1763033 0.38196895 2.5884216 1.890553 1.1114553 -0.5668105 -1.2773209 0.5429984 2.5851715 0.76904285 1.1236044 0.092114456 -1.8656387 -1.1138488 0.5571738 1.3894942 -1.1046246 -1.0331187 1.6131642 -0.029729974 1.3689511 1.6073064 0.473404 1.4220785 -0.20931813 -1.0684105 2.4202068 -0.08196067 -1.288053 -0.9387171 2.515493 0.72173804 0.33476642 0.9754027 -1.3534855 1.7770677 -3.091226 0.8975134 -1.2918818 0.6651099 -1.5757867 1.1893352 -0.17108922 0.9936812 -0.7289815 -0.6408646 0.7120927 0.97378373 1.133058 -0.51825494 -0.71485865 -1.0731037 0.5847156 0.8077697 -0.58199686 -0.09508452 -0.74800676 -1.9934595 -0.13935289 -0.13543287 -0.8789231 -0.48866558 1.6322129 0.15954418 -0.85760516 1.2366205 0.70895 1.2419381 1.2317674 -1.3951916 0.59114826 -0.83356535 -0.23315148 -1.5269828 -0.6239998 -1.6065879 -0.7147598 0.3226921 1.270852 0.5922182 0.7996414 -0.56053764 -2.6297846 1.0792295 0.84803414 1.1602088 0.18412286 -1.3289402 -0.5439548 0.250484 -0.39296198 -0.85078657 -1.8007661 -0.6328023 0.3902965 -0.56939197 -0.25262916 -1.7023742 -0.27925092 -0.18694276 0.14697896 -0.34038 2.283098 -1.2758043 0.8710714 -0.01079376 -0.04139091 -1.403257 1.1921586 0.2791607 1.146185 1.8090993	2-aminoacrylic acid is a 2,3-dehydroamino acid that is alanine which has been dehydrogenated to introduce a double bond between positions 2 and 3. It has a role as an alkylating agent, a human metabolite and a mouse metabolite. It is an enamine, an alpha,beta-unsaturated monocarboxylic acid, a non-proteinogenic alpha-amino acid and a 2,3-dehydroamino acid. It is a conjugate acid of a 2-aminoacrylate. It is a tautomer of a 2-ammonioprop-2-enoate, a 2-iminopropionic acid and a 2-iminiopropionate.
70697813	6.8493967 1.6986837 -1.5910466 -1.1046264 -7.835766 -3.987307 -4.174978 0.7943208 0.9960972 13.117518 8.257493 -5.267841 0.62857795 14.072716 2.9371822 0.9639634 17.891266 -0.93424976 -10.734567 4.6462893 -8.525571 -8.764589 -7.0554466 -5.1858506 -11.213234 1.26 1.0071001 21.194298 -2.8780751 -5.0595818 0.023809701 3.8600667 1.2318003 8.394528 10.793983 1.8980057 2.4506822 4.365017 -5.966156 2.7877405 -4.6807365 0.6542405 12.0016365 -3.8369474 -1.5380218 -3.2338836 6.2657833 -3.989327 -2.998392 5.8398623 5.8791146 -3.627852 7.550463 -1.6235538 2.7968955 10.888967 0.6255362 4.6243024 -1.2879962 -1.7414916 8.163774 -9.671113 -2.1674495 12.205186 -1.0938197 -3.5493214 3.645585 4.1846566 4.5936766 -2.8804715 -5.0169444 3.0918384 -6.590558 3.1285498 6.640054 -4.669854 -1.9758651 10.352324 5.992301 2.505977 -3.380943 -0.016962439 1.0913454 9.535537 3.064594 -7.582964 7.0516105 -2.9480188 16.011251 -5.773054 4.8444843 -2.930289 -1.664089 2.8247604 -2.620453 7.9848065 -0.47347564 2.865071 -1.1657388 1.908776 0.6516307 -7.837555 -6.4651446 0.8284003 3.8502073 4.3899775 -8.981156 -3.8191516 -2.7864084 12.4881935 -11.844656 1.5480539 0.6310301 -4.438215 3.9766228 -4.3990116 -2.1697645 -1.5112898 5.4824934 8.985172 2.5447042 3.7743506 -3.1217341 -3.7960289 5.495617 -12.335921 9.977261 6.9333878 -3.8047507 14.338193 5.285773 -1.004847 -10.618653 1.067722 7.685136 3.3883634 6.007952 7.474299 9.546938 6.2757206 -11.356559 0.53229207 2.8576589 8.274692 2.3320954 -10.240349 -8.092498 6.4318457 -6.715044 1.5801486 -4.2106133 -6.697169 -8.722499 6.208553 2.767025 -1.588165 3.325571 6.1986685 8.215519 -2.9863508 -3.9943302 4.946843 -10.176678 -6.631548 -13.39426 -0.046452016 8.953247 5.0997705 -4.5337033 -3.93503 1.6546848 6.987658 0.28529006 2.0635664 -1.2903119 -6.252537 2.4086945 10.243792 -5.1959734 4.7884436 1.8909255 3.74181 -8.397829 -0.7482177 6.3481345 -0.3271465 -2.5322394 2.0521865 1.1782395 3.2763593 7.8628674 7.053991 6.9773664 -7.5099607 5.465234 5.501325 6.0904512 -3.1095095 1.6682075 4.321556 2.7849932 -1.516991 6.8168488 5.4348464 2.3516014 6.690523 1.3430806 -3.0641637 2.0342395 3.942297 1.4534528 1.0339333 -3.7518187 -5.0405245 3.7686167 3.9129665 -0.6237891 -3.3300023 0.85973656 3.6291928 7.2900624 -7.079126 -4.646543 0.082498245 -3.2004547 -8.822049 -2.761368 2.0068119 1.8972679 4.478209 -0.26553845 0.5056466 6.2023683 -2.1249814 1.5039817 3.9370449 4.874048 0.50453144 -0.19811872 -10.627634 -5.937659 -1.1571071 -3.3854754 0.5373312 -5.1399765 1.4387435 1.1243639 4.453171 -3.9023986 -4.0389414 3.381966 6.1467953 1.1403471 4.652679 -3.7620008 5.593627 5.1331687 -4.952501 1.4054527 2.4129913 -7.240965 4.8485746 -6.084418 -2.116419 -6.103851 -5.5594506 3.3452225 -4.0025973 6.26166 -0.15130815 -2.484467 -2.2939684 -3.8163211 8.545958 9.3893 -2.500251 -6.5488834 -0.33718222 -2.8193781 -8.549651 -14.217791 -4.312621 -5.431768 0.10713294 1.4382948 -7.766931 -12.888469 -3.0743253 11.706109 7.524763 4.038812 0.25836045 14.894611 -0.6839575 -4.17861 -12.714029 3.154504 2.8156402 2.606455 4.8494353	Stachsterol is a cholestanoid that is cholest-4-ene substituted by hydroxy groups at positions 20 and 25 and an oxo group at position 3. Isolated from Stachyurus himalaicus, it exhibits cytotoxic activity against human Hela cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cholestanoid, a 20-hydroxy steroid, a 25-hydroxy steroid and a 3-oxo-Delta(4) steroid.
69820	0.0745682 1.8745519 0.7034592 -3.0542552 0.09974182 -2.4080088 -0.44479075 2.4198782 -1.8357518 1.7937806 1.2447159 -3.8347936 -0.45663083 -0.9365879 -0.6806714 -2.2383215 0.22028881 1.2555323 -4.005179 0.80987847 -2.288586 -2.2886133 -0.84171236 -5.5557804 -0.8887462 2.914586 0.63780457 3.3145747 -2.3884134 -2.976335 -0.21928166 -1.9997275 0.41360462 3.1497803 2.695407 2.6901345 -2.1249905 6.100427 -0.6861992 3.4598842 -1.9524573 -2.51099 0.24172953 -0.6168506 -4.59203 0.6492146 -0.7360877 1.8268253 -0.31900302 3.39077 2.114863 1.3670722 2.224916 2.7252262 1.5112718 -2.1632385 0.6660252 -0.38506067 0.5090803 -1.7269704 -0.62079203 -4.1625853 1.2035002 4.562603 1.0101 -0.05730194 0.19864225 -0.3276593 1.1580341 -0.9107797 0.6858489 0.36590466 -1.8304267 1.9438577 -1.1056958 -1.1363045 -0.7014284 2.6921425 0.40590304 0.40356654 -2.4193625 -2.0472333 -0.3831772 2.30581 1.2483099 -0.20360126 0.6091187 1.9247218 4.4107127 -2.0622232 0.28252 2.4639797 2.2132087 0.1929762 0.40471044 -0.5474284 0.47220486 -0.3403257 1.0236958 2.2678208 1.854609 1.4393568 -2.908526 -0.9776603 -3.2131298 2.0003908 0.08606313 1.2659518 1.5727476 3.201881 -1.9817805 1.9933226 -3.1039605 -1.3025769 0.58796513 -1.1399841 0.008839041 1.9381094 1.2600032 4.3978243 3.9108794 1.8845096 -3.6141782 -0.41481686 0.8671539 -4.6776853 3.0865507 3.8874156 -0.4180027 1.9733206 4.101459 -2.3660715 -2.1841555 1.5608501 3.2777193 -0.28849763 1.694249 1.0709252 7.3395443 0.3687951 -3.3227324 0.8733159 0.4572804 2.7270927 5.057931 -6.411289 -3.184268 4.646887 -3.4728448 1.598046 2.0570896 -0.61607325 -3.4488163 1.2421321 -1.8622367 1.975365 3.893133 4.456197 6.66255 -0.38380125 -5.395268 0.6007064 -2.4612691 -2.9638138 2.5681708 -0.38563013 4.180551 3.654247 -2.2366877 2.9632099 1.8792273 3.006961 0.6185617 0.24491778 -1.1911566 -0.34398305 6.0669236 2.977224 -4.789457 -4.879337 0.6820048 -0.7730158 -3.0156457 1.1551232 3.1259208 1.9087607 -0.9547986 0.31255051 1.6646976 3.17173 2.5135856 5.0501623 -0.74025846 0.20775503 -0.8919309 1.4044247 1.3968905 2.9574406 2.1803842 0.1856974 -3.5631187 -0.45550582 1.8263993 3.2046487 0.22127236 -3.1911314 0.5562422 0.26577643 0.43198916 0.98892725 -0.81769764 0.505579 1.4641353 -4.11629 1.4051706 -1.1179451 -3.9544888 -0.9242555 4.14783 -1.5973802 -1.5274119 2.6253262 -2.8128068 3.2720118 -6.924422 0.39270025 -1.888677 1.9011924 -2.4421978 2.2798386 0.025754143 0.5546696 -2.7410476 -1.5129011 -0.31327322 0.3832429 4.5395355 0.5720577 -2.2749362 0.37791926 -0.2709087 -1.4264771 0.31444094 -0.6317922 1.9339318 0.20565933 1.093003 -0.9289641 -2.1299875 2.105022 3.6815097 -0.36777848 -1.108898 1.0329162 0.78471863 -1.5862565 3.1718683 -3.4474633 -3.0384521 -2.181133 0.27073422 -3.6163745 -0.2625032 -1.2067966 1.6006763 0.08016956 1.6405367 -2.711742 3.028001 -1.8695569 -2.503318 -0.46842888 1.7969439 1.7177196 1.4357578 4.7692 -1.8860129 -2.2098882 1.3534846 -1.7550685 -2.901313 -0.11456263 -0.065843 -1.9247307 3.7248027 -0.082604595 0.3255588 -0.06478877 3.502781 2.236082 3.9046812 0.029872611 2.952456 -0.33505452 1.0104406 -3.8901496 2.0709734 -0.39833066 3.357628 2.9260292	8-hydroxyoctanoic acid is an omega-hydroxy fatty acid that is caprylic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from an octanoic acid.
53477635	4.276421 3.7066731 3.8049772 -7.0277486 -2.274714 -7.3622775 -1.8363034 3.357126 -3.199105 3.3921385 5.8778133 -5.110854 0.2155375 -3.0717046 -2.9201152 -3.6798873 -2.711905 0.7484298 -0.83065426 2.4920785 -8.8157625 -5.060927 -7.9509907 -8.305262 -2.0861835 4.1096654 3.6151617 4.4531283 -3.1849597 -4.8224807 -1.7609739 -5.6754184 -0.6896007 4.4552255 4.8425746 1.3650237 -0.29457578 4.6784825 0.008191481 7.7750297 -4.7386317 -5.223131 2.463026 0.855013 -3.524797 1.4947957 1.2215295 0.14008322 -4.176483 3.4987977 8.368163 -0.49448776 3.2954044 3.7501998 4.3435006 -0.38819298 3.9175313 0.4198596 -2.5765438 1.1884946 1.0745816 -2.4927504 1.1275698 4.054463 -1.6234189 3.108603 2.055227 -1.8023887 2.421911 -0.4588749 1.160457 3.6274266 -4.7534122 -1.7422554 -4.135488 -2.0602434 -3.629407 0.88924456 0.19848299 4.102859 -5.3192 -5.1899796 -2.1300595 3.0861237 2.528629 -5.5973573 0.7996939 4.8692565 3.43233 2.6619346 0.17265238 1.350313 -2.4503136 2.4782622 -4.4321165 3.167402 -0.3405074 -1.4934572 -3.064143 0.92681944 2.9703085 -0.9309079 -5.761709 -3.2543871 -2.4547381 -0.36467946 -2.6934915 -3.3799183 -0.9948135 5.38102 -4.0424485 -2.6614628 -2.234068 2.4479043 6.0527554 -3.119199 1.3456831 0.07157914 4.9680896 4.1703067 5.7200823 -1.101409 -4.688369 -1.8804668 2.130193 -6.6330333 8.260624 7.4683404 0.2941127 1.1878034 6.842145 -0.4286991 -5.885741 3.2935758 4.1283026 1.0975335 2.3904607 -0.2587312 9.46958 -1.2855165 -1.657208 -0.9351564 3.3226547 7.082313 5.5759783 -6.256961 0.72152364 5.4572434 -1.7344987 2.3284078 -0.9526768 1.8710927 -4.73442 -1.7458578 1.8952749 -0.60005414 6.4421372 2.333548 4.290156 0.42724752 -7.3411045 2.4517977 -3.0343237 -6.497492 0.9241028 -8.36253 6.191571 2.817477 -4.971494 3.1596515 -1.414216 3.6873136 0.38726303 -0.5654048 0.3049459 -2.7452238 5.473545 6.2990456 -4.5702543 -9.120967 5.8930254 2.190719 -4.7745285 1.1665225 2.7532778 -0.7137613 -2.6433105 1.3970608 3.0839522 5.7781157 7.215186 9.415008 0.3196487 -1.2738227 -6.900827 1.6024286 1.9974657 1.9131784 1.489943 -0.8415947 -4.534424 -1.6792586 3.3855472 6.2062397 -0.4926147 -0.8302283 3.6432376 2.7227035 2.0854516 6.2019334 -2.4905915 -1.1593719 -0.1995707 -1.8339418 3.683907 0.55226445 -5.4748926 -3.9759746 1.8355008 1.2895377 3.6450217 1.2958345 -4.0293207 1.4175384 -8.028861 -3.0652976 -1.0444145 -0.37790403 -4.098636 4.27528 -2.2321267 2.790614 -3.0570936 -2.214218 5.479056 0.19721463 4.9104605 -0.19199915 0.36024773 1.8246281 4.6924443 -0.9453395 -2.660455 -2.038104 0.9625391 -3.7487524 -0.12343114 3.6377022 -5.2870216 2.0188801 6.6934457 3.8193295 1.1423397 3.8702567 -2.411749 0.8060722 5.8805995 -7.9179564 2.9755003 -1.7927566 1.3249643 -2.2296383 0.057316884 -1.7086066 -0.55775815 1.6630245 1.8018867 0.6660965 8.992881 -0.89116186 -1.8950937 0.5067692 4.237709 6.816111 8.400273 -2.5817933 1.9690169 -1.3817867 -5.0870733 -3.2331464 -5.024135 -2.5969784 -5.443419 -1.477066 6.408087 -1.9011785 -0.6193298 -0.24662876 4.340707 -0.29025578 11.127937 1.9054403 5.8409877 -3.6659713 -1.162973 -7.113809 -1.2220124 -1.5209155 5.938523 2.4620004	(S,S,S)-nicotianamine monoanion is the tricarboxylic acid monoanion that is the conjugate base of (S,S,S)-nicotianamine, resulting from deprotonation of the central carboxy group and zwitterion formation of the other two. One of two major microspecies at physiological pH. It is a conjugate base of a (S,S,S)-nicotianamine.
135445697	0.12555534 13.049957 -5.462673 0.5618319 3.2272222 -12.935637 -11.559105 4.496614 5.087933 3.807802 8.045396 -10.535504 -3.1537535 16.889069 3.3315103 -3.5250518 3.3075647 0.15015131 -21.124022 7.456348 -7.5073447 -7.192454 -13.512345 -6.6415815 -6.894645 2.2697213 -3.3767953 7.9243402 2.5920544 -7.063734 2.57936 -2.4361513 7.5648193 11.689765 12.305656 2.6263676 1.4877928 4.555733 2.397404 -7.3579035 -5.4706526 0.8196766 2.228504 -0.7032057 -7.6153274 -2.7068253 8.775937 -2.6570933 -2.4553385 5.3009005 11.369391 -4.153773 7.2289715 7.2250233 4.5865726 -1.9697013 -3.471165 -3.2305899 -8.253669 -1.161815 0.8780604 -3.3961082 0.9984898 8.643741 -6.0164113 -1.1139647 1.9026195 7.549298 -3.4500396 -0.6467587 2.5921335 0.94496775 -4.13974 -1.2758613 -1.02667 1.5206699 -7.2399344 7.4488873 7.9505672 5.151952 -3.1325543 -8.962025 4.130376 4.611695 -5.552817 -1.8602175 5.8111844 1.5039711 6.3274508 -6.3733215 -2.3432953 -5.6207185 1.8734791 -0.31393808 -5.771154 -0.3990349 1.9514936 -3.5299382 -3.6476111 -1.1766642 2.491707 -0.9542206 -13.287006 -1.1158208 10.309963 2.4932485 4.826818 2.5210848 0.22356853 5.1993337 -5.476223 -3.3188133 -1.2746298 -5.8859053 15.179449 -7.045785 0.6469571 1.5200703 12.192856 9.830445 7.082741 -1.5872748 -14.976712 -4.523061 10.949042 -9.753376 16.166403 5.0901995 -4.403324 7.186276 1.70703 3.4810603 -13.761898 8.012269 19.71747 3.3948195 5.829605 -1.4968114 9.462853 12.30495 4.597892 -5.2152085 6.7142334 9.107603 11.911381 0.3436574 -5.280404 14.293294 -14.575637 -1.6632494 10.066485 0.26343343 -16.513891 -0.47373384 -0.4451213 -0.95252097 11.990647 3.8624768 2.8343241 -9.059039 -5.2487593 -2.3493264 -12.886916 -2.9792676 5.9162536 -9.821707 21.79422 7.4684095 -6.391031 -4.1806245 -0.52410805 -3.87137 10.853792 -7.3674636 3.383682 -2.710361 7.7804523 -0.6789464 0.92964995 6.919493 -1.6506737 -0.97404623 -4.10523 -3.5742853 7.233629 -2.4967465 -2.4173064 -3.019672 3.60384 -5.7633715 14.285676 -2.1049528 -3.9268177 -0.33904254 -8.01304 3.4153016 -0.7275773 -5.7980175 1.721602 -2.683887 4.5495768 -8.121916 3.6368873 9.280225 6.208521 2.508429 2.493069 -7.194346 8.646174 2.609776 0.71984726 7.2327843 1.6889006 5.2316008 3.782831 7.8012614 1.8555776 5.8032146 -1.893 -5.747465 2.6228554 -20.28449 -6.7750616 0.46515653 -7.721047 -5.5685406 1.1062974 -12.4950075 3.5378246 -4.9395175 0.10898314 5.9298263 2.9889293 3.3415499 -2.3155773 0.792211 4.792385 2.2019458 -0.47913727 -0.46651787 3.225675 -14.033991 -8.860685 0.84760404 1.2019658 -3.3968863 9.16774 -2.290418 -5.160939 -1.8769974 10.382409 5.2121468 5.5211926 5.200099 0.10257779 5.380988 4.901737 -12.039593 -4.862358 -6.4420967 -3.9762614 -2.9545627 -6.9748635 5.204195 -6.7472067 -3.4543884 1.1905522 2.0019841 6.3308005 4.7540517 2.7386374 1.1678678 4.4746504 6.085119 17.634663 -0.52714205 8.895927 2.0356658 -3.0960677 0.8542878 -3.7300756 -9.673805 -2.2763653 5.8158665 3.9827938 -5.432796 -5.195797 -5.9925456 4.7815385 -2.8980198 2.2057712 0.02265583 12.561066 -5.8119354 4.7783327 -7.6469045 1.33095 -0.5090682 1.3204405 0.790222	8-(4-chlorophenylthio)-cGMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP in which the hydrogen at position 2 on the purine fragment is replaced by a 4-chlorophenylthio group. It has a role as a protein kinase agonist. It is a 3',5'-cyclic purine nucleotide, a ribonucleotide, an aryl sulfide and an organochlorine compound. It derives from a 3',5'-cyclic GMP. It is a conjugate acid of an 8-(4-chlorophenylthio)-cGMP(1-).
91846983	-0.2520686 9.745864 3.3845656 0.8707953 1.3290076 -19.52699 2.8960075 1.4606057 11.404373 4.2845135 0.42326927 -5.9649262 -8.215974 8.208578 4.2563057 -2.2265549 5.0726733 -6.077639 -23.132154 11.430932 -6.097314 -13.736958 -11.294633 -4.286475 -10.143203 2.8764443 1.1968364 5.682649 0.9906807 -4.9932723 0.9511931 0.037412465 3.6206968 8.021617 16.308716 0.16462639 -3.174002 9.138666 1.4697137 -1.0459715 -11.214582 3.9279006 -2.7692127 -0.16299592 -4.7732506 1.295109 0.7475959 4.665252 -1.2717117 16.148525 7.517293 -2.602794 8.582611 1.6165593 14.132028 -0.31486875 -3.9672415 6.9858537 -4.8037095 -3.0952148 4.2889214 -7.4463367 2.071508 7.405573 -4.807934 -0.10272165 2.671553 3.777448 -0.009105386 -6.3578587 0.8956232 5.061664 -8.999902 5.2170334 1.83375 -4.3535795 -14.396463 10.666794 -1.32274 1.888093 -5.6693387 -6.920438 -4.4009113 1.4920683 2.2192268 -1.0345029 10.222778 2.551961 7.0444717 -3.6381774 -1.3738185 -1.382779 0.6187235 1.3545945 -1.6693711 -3.8026946 9.951851 1.8684933 1.6244779 -3.1428666 8.970759 1.1293945 -13.073317 -0.84288055 7.4515524 2.571526 0.9581701 2.2059703 3.2313526 4.3458633 -7.0464034 4.355325 3.8651283 -1.8999531 13.133113 -7.949749 -4.1091967 2.6235113 9.509977 6.7307005 9.413334 2.537888 -14.106568 -2.6703682 4.7064033 -16.445995 14.132644 7.9954453 -10.563285 8.0850725 0.59261084 4.115983 -10.351216 13.57191 20.869267 3.5164344 7.7819157 -2.5584867 13.420127 12.064828 -5.954726 0.61101806 3.2917795 3.8441024 20.177237 -6.3790393 -7.220185 15.063756 -11.985569 3.1733675 10.3827715 3.415678 -10.7639675 2.1511679 -1.037246 7.0862284 17.099222 9.91365 17.139322 -4.6927195 -14.859705 1.6776912 -9.341467 -0.4211015 4.860954 -3.4072325 26.238352 5.562827 -9.255646 -1.1169096 7.819654 10.652167 8.371396 -3.0467768 -2.9747806 1.1194845 12.119844 9.443849 -0.219686 0.63714033 -9.716331 1.604424 -8.968169 -0.7736295 2.6108007 -3.0491173 5.052494 -8.334673 2.258775 -2.3182843 6.0858245 6.0285144 2.9456584 4.6061616 0.34869835 8.134177 2.3092384 0.48498768 -0.82174516 0.9616008 -0.8423803 -1.9601076 6.6359034 11.072444 6.0024943 0.48224366 -2.5634325 0.62275904 1.2303799 9.005516 3.0711062 -1.3749901 -7.4384623 -2.7866664 -4.7723355 6.81293 -2.1386092 2.328705 6.770316 -5.992497 -3.966215 -3.306841 0.021788195 9.001073 -3.2286825 -10.348432 -8.830266 1.8182147 4.284642 1.9909816 1.0748428 3.2184932 2.1724582 3.3044508 -3.7122362 -0.005401723 11.048621 -1.4657073 -11.000515 -5.543327 -3.7252586 -1.9415362 -1.5780123 -1.0275929 9.076563 1.7970259 -0.12749624 -6.719157 -0.82604533 -2.3868265 3.0135307 2.8968287 -5.6874247 4.8896804 6.178379 8.641407 -1.0560619 -14.359764 -6.486771 3.9026377 -7.0915985 -5.0098743 2.3648887 -0.12217815 2.6991343 -4.1172004 7.438664 2.4572165 6.7499504 -1.7140838 0.9469998 2.2498271 1.8134967 -2.711548 14.193451 14.163414 -1.2377641 -8.857033 5.462004 5.24541 3.2526712 -4.8363066 -0.693782 -0.62541413 8.068534 -9.352723 -3.9743931 -4.8558702 10.026381 2.450451 2.8987 -6.367837 14.383748 -1.479438 3.5814357 -11.394815 -3.0529037 -2.0976963 7.5743427 4.5895286	Alpha-D-Manp-(1->2)-alpha-D-Manp6P is a disaccharide phosphate consisting of an alpha-D-mannopyranose residue and an alpha-D-mannose 6-phosphate residue joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-mannose 6-phosphate and an alpha-D-Manp-(1->2)-alpha-D-Manp.
136242939	-0.14480133 8.547301 -1.1538928 0.4483098 1.3686109 -10.367964 -0.7276585 6.0589685 5.3323045 3.7026398 4.7208314 -8.452872 -3.6051981 12.558733 3.619404 -5.594227 2.2615807 -1.7830412 -17.136238 7.6146765 -6.5683823 -7.953502 -9.74611 -3.0977995 -7.175254 1.3547099 -1.5395305 3.9328096 0.90751964 -9.705885 1.6646675 -1.027196 1.9628055 7.2857904 12.680992 1.6730591 0.19200552 6.562534 0.3934675 -3.2497952 -4.534446 3.2575147 -2.3195724 -4.3340464 -4.9281096 3.6309774 4.1897836 -0.7023263 0.3473455 2.5188947 9.067381 -6.357201 6.1199927 3.9284425 6.5983024 -3.4927611 -1.8391641 -2.6511648 -8.183803 -2.9338996 1.2662225 -2.0969043 2.077143 6.081544 -4.62305 2.2571156 0.17399578 2.1782012 -1.7208712 -3.1140835 -0.37472144 1.1308913 -9.1385975 -0.30342594 -1.484059 -1.4965267 -9.398189 6.2242956 3.7819006 4.6589866 -1.746269 -6.636807 -1.9497205 2.2728205 -0.9342531 1.3111507 8.929579 3.384714 4.3664513 -3.5136955 -3.7310054 -0.9710239 1.8365958 -1.635286 -3.2194877 2.205621 5.722085 -0.16184159 2.1747642 -1.6589833 3.0773137 -1.6419694 -8.056766 1.0238194 2.428559 0.78134286 4.8270955 -1.3975888 0.3803715 5.31348 -5.4393945 0.026064575 -3.1635993 -5.0607786 11.7091875 -1.5894421 1.1889827 0.6660011 6.073584 6.837543 9.747185 -1.6331335 -11.75286 0.95031214 5.7892275 -12.572628 14.039429 6.799163 -1.2787983 8.418643 5.442725 1.5136254 -12.591628 8.614157 16.411802 3.5246875 7.998911 -2.9554377 9.916121 9.466124 -2.288769 -0.37329963 2.1412446 4.0944614 12.858818 -2.6132326 -2.5157113 11.09465 -8.334863 1.0743953 8.349951 0.6804699 -16.85095 -0.22902063 -1.447909 -0.8917042 9.6731825 4.749971 9.477199 -6.289807 -5.7330146 1.8426808 -12.0814495 -0.7752329 4.9388976 -7.7760773 17.699648 6.370325 -6.4216056 0.725965 6.1020193 4.2928843 8.525929 -1.5485246 1.1006079 -1.863851 7.9411826 4.8844852 1.540448 2.46965 -2.2759564 -0.2072484 -4.328373 -3.999337 4.300348 -7.4916873 -1.6634637 0.9555451 -0.11140749 -3.3353138 9.964539 4.590182 0.08811623 1.8377522 -1.8066555 1.3429701 0.90367013 -2.308789 -2.7142563 1.7157258 2.3263597 -5.6357393 4.1461463 6.28853 4.91727 4.338295 2.0931468 -2.487578 5.028693 5.452787 1.328849 3.318194 0.07919979 3.9035807 1.2798407 4.992044 1.6249076 6.2063174 2.1293368 -2.2646344 -2.0295486 -10.802744 -3.8466804 1.4804773 -4.699057 -7.1355796 -1.7331889 -4.977766 2.87712 -3.08724 -0.28374782 5.0338774 0.2893964 0.8244134 -1.1224896 -0.58368576 4.089727 -2.7361417 -2.4813325 -2.263651 0.72559357 -6.470056 -4.7135205 -1.9783459 4.47102 0.6911034 3.3632464 -0.2868517 -0.8834368 -0.473436 5.1596947 2.8899553 2.68667 4.3695793 1.8931427 5.259411 0.32696474 -10.223367 -2.4057329 -3.116285 -1.6583121 -3.1006749 -3.678828 1.2656302 -0.76772994 0.065460235 1.7953188 2.95314 4.2498393 2.0652366 1.8842776 1.7910943 4.547349 2.0810935 10.764283 3.7661502 3.2245326 -2.8716145 1.0800307 -0.33583546 0.2472448 -5.015454 -4.7865553 2.7897587 4.538051 -5.887307 0.19031203 -3.971732 4.022463 0.98770887 3.2793145 -2.5019562 10.413634 -3.9792573 2.7076707 -8.287192 -3.547351 3.7244682 5.6859355 3.1450617	N(2),N(2),N(7)-trimethylguanosine 5'-phosphate(1-) is an organophosphate oxoanion that is the conjugate base of N(2),N(2),N(7)-trimethylguanosine 5'-phosphate. It is a conjugate base of a N(2),N(2),N(7)-trimethylguanosine 5'-phosphate.
46906104	1.2840682 7.5078063 4.654815 -2.4096978 -1.1266198 -14.298176 0.9133868 3.0050173 5.883477 2.8853395 3.4567964 -4.736009 -5.2440867 3.7184083 0.61985457 -3.2749138 0.8098289 -3.1161356 -14.452917 6.974408 -7.5119977 -9.967043 -7.9181433 -4.6105022 -7.4723177 2.373825 1.2452608 4.158324 -0.5412727 -5.079724 -0.76716024 -3.4554527 1.2863876 5.0075197 11.032172 1.5595503 -1.493376 7.2573986 0.12046118 2.167331 -7.8022027 1.0478809 -1.8458787 -1.3341386 -3.8234484 1.9866663 1.6001459 2.327611 -2.576858 8.373129 8.701068 -1.8750929 5.888316 1.9675311 9.8528805 -1.175503 -0.43305105 2.6347973 -4.7563815 -1.865031 2.566012 -4.7424808 1.6406295 4.153412 -2.5146627 1.6631111 3.7981021 1.4786972 1.7174964 -4.6729374 1.0576108 4.729575 -6.7325654 1.8263352 -1.7834942 -2.3862672 -10.03999 5.472972 -1.3155284 1.9513581 -5.231292 -6.7146807 -3.5799155 -0.25292888 1.9410762 -1.8097476 6.255064 5.227054 5.1076217 -0.51137483 -1.6298711 -0.8344319 -0.081903026 0.7998904 -3.075401 0.056693316 7.2522097 0.6515517 0.38533694 -1.4843386 6.8468184 1.1408345 -8.022597 -2.4325504 0.41828555 -0.33968544 0.05160193 -0.22611089 2.6987128 3.4927847 -5.311076 -0.1507427 0.76449287 -0.43161514 10.1384735 -3.020071 -2.0391836 -0.10123862 6.878357 3.6245863 8.524319 0.16586778 -10.994615 -1.9156876 2.5689046 -11.401297 10.540889 8.173286 -5.0451846 4.792621 2.0802724 2.0990794 -7.5791163 8.197653 13.246948 3.1863267 5.827332 -1.8298441 11.301709 5.9671745 -3.1400993 -0.0009803921 1.2822475 4.5912933 14.614001 -6.4362555 -2.4613793 11.201538 -5.9805226 2.1354556 6.293907 2.9622862 -8.690855 -0.83449054 0.8126009 5.051962 10.859763 6.8484 10.547385 -2.3603833 -10.220416 2.1642873 -5.526675 -2.9676533 3.2389393 -5.2540464 15.837993 3.8107624 -7.827185 1.5163933 5.156622 7.558581 4.9258013 -2.4885492 -1.6185863 -0.8805473 10.020388 7.462873 1.3724009 -3.2416537 -3.7021077 1.1434386 -6.7849574 -0.17863293 1.1365064 -2.2605581 2.0658445 -3.4883654 2.753442 0.40741283 5.3409033 6.9614496 1.9374803 2.5043907 -2.9396148 3.6105084 2.8115273 0.8742645 -1.6077394 -0.4972917 -4.366114 -1.3229281 5.340236 9.229469 3.940749 0.41798773 -0.6317718 0.95051754 2.6037421 6.7796516 0.78604037 -2.572032 -5.35662 -1.4353055 -2.9846094 3.1197102 -2.2867975 0.8865543 6.4141665 -1.8945377 -2.3564816 -1.48527 -2.0028882 6.029263 -4.527016 -6.63923 -4.533495 1.0292139 0.19255371 1.563817 0.14451271 3.8675551 -0.012817353 0.9013919 -0.15168187 -1.2419302 8.547473 -1.764799 -6.066684 -2.6029136 0.528689 -1.5179127 -1.2717029 -2.8935363 8.012694 0.5507375 -0.71424836 -1.8956184 -0.84869593 -0.74715334 3.5944083 2.449991 -2.20934 2.5999434 2.8103058 4.2476954 0.55696607 -9.534971 -2.5335562 1.6387177 -2.2880921 -3.0686498 3.0995033 -0.5572737 2.766712 -1.8100547 3.129757 1.4110993 4.952569 -2.6025753 0.22438055 2.6408572 3.6427891 -0.58293414 10.895799 9.052833 1.248961 -7.402558 1.7390765 3.1641786 2.0056512 -4.0695043 -3.0577927 -0.97049624 6.6507688 -5.5012493 -1.5526489 -3.6571379 5.6031446 1.0652505 6.188385 -2.0800395 9.319022 -3.8245707 2.3900745 -7.6435566 -4.3150992 -0.5346723 6.224684 3.8425841	2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate is an organophosphate oxoanion derived from 2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid by removal of the two protons from the phosphate group and the proton from the carboxylic acid group. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a 2-(alpha-D-mannosyl)-D-glycerate. It is a conjugate base of a 2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid.
25202645	7.827258 9.266531 1.5426233 -11.745705 -12.256732 -12.997135 -1.3079221 13.9531765 0.059506074 0.8152929 0.8294657 -13.364341 5.9451675 20.044357 -4.0255957 -13.915563 12.036007 3.2957077 -11.735674 4.776051 -21.312183 -16.50427 -10.928751 -26.920631 -2.9225607 9.223296 10.538654 20.418888 -10.104166 -11.1822405 -18.636415 -10.934906 11.986237 13.093497 5.8166037 13.501997 5.4435277 18.098032 -5.9884696 20.795586 -7.110118 -13.804437 8.93843 -12.11937 -11.878611 8.079603 7.4730763 -7.264171 -1.9082705 0.79052114 12.163897 -0.648695 13.246555 22.477253 7.2460475 1.6814456 4.506347 -17.240137 -8.450875 4.563532 1.1947974 -6.4567294 -5.8930597 11.893376 -0.30908114 0.5563327 -0.13374567 6.871594 9.598299 -5.5263734 13.610201 4.1457586 -16.257492 -12.072053 -8.8898735 -8.631459 -9.767029 8.294073 13.363373 12.6172 0.09224467 -26.06719 2.7736971 2.3888073 1.743649 -1.1650124 -0.727237 18.243683 0.90704584 -6.3792048 -8.771857 11.596909 4.2891135 -0.71254283 -9.406713 12.193231 0.1414563 -3.4647632 -5.4471927 -1.195089 7.96276 -16.978065 -22.36327 -14.061858 -9.743517 1.9384882 4.016532 -10.360296 3.9807823 7.7778163 -6.509616 -0.7877162 -18.7491 -4.952022 8.451588 -9.9920435 15.321435 -9.796038 8.254077 20.141668 20.912321 -4.0913186 -18.839193 -12.8949175 5.8496356 -20.91104 16.362873 8.186604 1.0417898 12.753239 20.798927 -9.619717 -22.597458 2.5003633 27.857958 6.342232 4.9211307 0.17242543 34.87432 13.442619 -11.305468 -4.272746 -0.9101652 21.663584 15.603478 -19.743052 -0.87142605 9.264091 -8.663669 9.130142 5.7894726 2.9340997 -37.521683 -9.54604 -7.487408 -1.7275167 22.664188 11.690318 12.492914 -9.116672 -23.686756 13.548639 -9.610511 -21.265911 3.518823 -19.922405 11.65419 9.78619 -4.1425505 10.216208 -4.5164623 2.288761 12.719362 1.0441087 3.7329392 -2.9738142 15.276123 12.292717 2.1952128 -3.9673998 24.519987 -4.6579065 -11.213989 -2.91294 15.078835 -10.9447 -14.517763 12.302044 7.4413857 10.548918 26.837011 23.45119 0.19799446 -3.947999 -18.879595 9.030768 5.475475 1.262386 -1.0091493 -10.866345 -16.891726 -11.995508 11.973444 12.197232 -6.576689 0.78455514 6.9817677 -0.92381203 11.251875 9.859914 -3.1672282 10.00826 5.710891 -5.522402 17.488852 -8.367848 -9.253052 -12.654916 4.1125426 4.089118 0.64154387 -5.4251356 -16.114 12.22953 -29.387291 -9.366125 13.058481 -8.333685 -5.802413 -14.063194 3.248434 5.509574 -2.4417362 -12.85456 8.017194 -0.26527166 20.675089 -5.9223294 6.843006 5.1348996 18.027576 -10.942831 -15.986112 -4.5854445 6.103183 -10.91832 9.223435 12.504608 -1.4873462 1.1590534 23.361488 9.667123 -6.3837194 6.061912 -8.4043045 0.3178028 22.894512 -16.262243 0.80459154 -18.79444 10.514565 -18.421938 -3.897332 6.910577 -17.225359 13.152941 -0.09050357 -4.6799946 11.2325 -1.424872 -6.844146 9.533134 24.631845 28.088915 11.898119 -4.6202197 6.927492 3.1858428 -15.802932 -12.911197 -20.727947 -7.01101 -14.918189 -8.168146 13.099353 -10.393388 6.695506 -3.5875828 18.7993 -10.849553 24.681318 5.0941253 18.604984 -7.1411815 -2.6037467 -10.411484 1.4826185 0.56119645 18.091326 7.151176	Uroporphyrinogen III(8-) is an octacarboxylic acid anion obtained by deprotonation of all eight carboxy groups of uroporphyrinogen III. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a cyclic tetrapyrrole anion and an octacarboxylic acid anion. It is a conjugate base of a uroporphyrinogen III.
42608371	1.7273319 3.4732323 0.6997958 -3.270832 0.43358746 -4.561578 -2.058175 2.0946715 -1.5702415 2.9235306 1.3676826 -6.3789372 -1.9693964 1.3363438 -1.1318178 -0.6204692 1.0220444 0.8666958 -7.813687 2.6665123 -5.0788827 -5.007291 -2.6507795 -7.4263167 -3.8150215 4.7863894 1.062524 6.641419 -2.4042327 -3.3627167 1.3569537 -2.4647963 -0.8556318 5.074488 7.427932 2.2160883 -4.006638 7.3993707 -2.4122388 2.6693094 -3.5405133 -3.2006571 1.0868448 -0.22758694 -4.849108 -0.34424114 -0.8903028 3.5824232 0.1587529 7.565694 3.329235 0.7724296 4.033332 2.1470172 2.6914473 -2.2210965 1.5931753 2.1922052 -1.21507 -1.9784111 0.18990868 -7.2186704 2.3084714 8.684835 2.2495863 -1.8664606 0.5994839 0.94572204 0.9357881 -2.910375 -1.5386289 2.688878 -3.9877493 1.4765681 0.2466746 -2.2930148 -2.170136 6.4163322 1.7087746 1.7972158 -3.979746 -2.232322 0.41010404 4.992382 2.943454 -2.5602393 5.754226 0.87362343 9.419608 -3.638447 1.6372309 2.1977568 1.7253811 -0.7772631 -0.067402825 1.4793619 -0.62228423 0.79811925 0.6821612 2.1220987 3.5299778 0.46968198 -6.5161667 -1.3453957 1.2820109 2.9348938 -1.2096303 1.6265272 -0.117646456 6.9200406 -3.699878 0.9006651 -2.6377854 -1.2559781 4.8445315 -4.0550385 -0.2903308 3.2738504 4.3735323 6.4447675 5.809601 2.7649186 -7.223422 -0.9976944 4.0755887 -9.802058 6.891985 6.0128136 -2.2174444 5.164187 7.177417 -2.465934 -6.522645 5.088857 8.203072 -0.78392506 3.984186 1.8020116 9.482025 2.7941372 -6.1354003 0.005072929 0.43066838 4.436015 7.8365116 -7.278487 -3.8868563 8.110301 -5.9651546 3.0330324 1.55072 1.3088893 -7.370956 1.9525241 -1.447345 1.0115271 8.185172 6.9288707 9.912416 -2.9876626 -8.376512 0.6779618 -5.853938 -4.060319 2.1212423 -0.79306644 8.799262 5.1974587 -3.8627925 2.4106586 0.5650656 6.0430284 1.6925008 -0.729698 -2.7522795 -1.1784642 6.9933805 7.118462 -6.092909 -6.2032633 -0.2397059 1.4044509 -4.876103 0.621918 5.5677514 -0.15209843 0.3545361 -0.91745055 4.269064 4.6409664 3.6005473 8.494228 -1.1686347 -0.56814873 -0.39664516 3.379766 2.0085738 3.7551274 2.4163027 2.1616693 -0.6184226 -1.685172 4.301281 4.8955994 2.5889943 -2.7477763 -0.11053893 -0.15118685 -0.2568742 3.0280933 0.4658663 0.36588424 1.3183986 -5.322624 0.9127179 1.7349699 -3.260017 -2.5041661 2.4080484 -3.686563 0.03532485 -0.40455893 -2.1712027 3.479214 -9.823288 -2.2494645 -4.707215 0.8423129 -2.87093 4.163638 -0.68401486 0.09038931 -0.6907112 -1.7346894 0.689221 0.0112360865 7.443546 1.0789114 -2.6740503 -1.6502924 -1.5359648 -2.7877843 0.8652568 -0.30958772 3.095532 1.6218435 0.3177358 -0.76069933 -2.5835361 2.6202188 5.254187 1.0260091 -2.4378886 3.7167196 0.85817266 0.89157987 4.752853 -7.042425 -4.4705887 -1.014861 -1.7745016 -3.4554057 -1.7801954 -1.9809754 0.90975416 -0.8665495 2.1803758 -3.1203105 7.435882 -0.9147601 -1.7511853 -2.1223283 -1.8621526 0.38572025 4.7167315 5.041288 -1.8769137 -4.0053062 3.2207012 -2.8848174 -3.9932387 -2.4249847 -0.94527644 -0.29601708 6.183506 -2.8830018 -2.5327148 -0.8962502 7.0922728 2.8541157 3.3332965 -1.1654794 8.568042 -1.4673251 0.69224244 -9.156774 2.598439 -1.4845543 3.0667837 5.4994555	Prosopinine is a piperidine alkaloid that is a hydroxypiperidine with a hydroxy group at position C-3, a hydroxymethyl group at C-2, and an 8-hydroxydecyl group at C-6. It has a role as a metabolite. It is a hydroxypiperidine and a piperidine alkaloid.
90658767	9.60911 22.440672 7.3548374 -11.545458 6.824025 -25.861448 -6.2646217 18.823757 0.8972662 16.183176 20.801022 -18.33678 -0.9901469 6.236863 5.110683 -13.189586 4.632856 2.6887648 -35.850628 11.475617 -24.273348 -20.026125 -17.962427 -23.425385 -18.847044 12.369172 5.281247 22.264042 -11.871712 -18.28266 -0.8782324 -5.92614 0.5684606 18.64411 23.725798 12.089277 1.7004334 25.966406 -2.1436121 9.613122 -14.256193 -6.4950485 -4.2744155 -9.067619 -23.095728 1.9975977 6.756395 1.6519539 -4.7582517 11.130079 26.261038 1.7884432 17.410612 13.572029 20.869379 -10.01227 4.0744534 -2.2844331 -8.693099 -14.131942 5.0719066 -18.971987 9.690773 20.462835 1.3612198 -0.68429106 8.0438595 -0.009751722 7.3449316 -0.9360369 1.3425734 6.4653654 -21.992395 10.274795 -3.4015813 3.7115302 -18.796417 11.330991 7.69021 6.6097326 -12.472584 -11.290801 0.058126077 11.893902 3.9020157 -3.3166788 14.792187 10.116097 23.220068 -12.040232 -2.3353844 3.0157204 10.087432 1.2216364 -7.681934 0.6907302 14.905747 -1.563098 8.195816 7.7367096 12.991571 11.083426 -13.984448 -2.6129825 -7.9058523 0.35672802 0.93013275 -0.43287772 10.293799 26.630121 -21.396036 -2.4286075 -17.86155 -4.0886126 15.563615 0.339949 -5.2103553 3.1322033 17.866528 18.523706 26.670298 -0.73865604 -26.980598 -0.4101442 14.398776 -32.19748 32.201267 23.261456 -2.984857 24.64075 20.417301 -4.804591 -19.562117 19.818644 28.227863 -1.0639898 10.311178 1.1493995 34.04478 14.403655 -4.6790433 -5.8292017 4.714692 19.989597 32.693535 -31.616034 -6.5992007 31.778494 -26.832994 3.3724694 15.408665 0.8029213 -27.6865 3.5465214 -7.8440466 6.4783607 20.14993 26.591227 30.769176 -10.835138 -19.547724 5.268258 -22.32651 -15.520286 14.6215105 -10.981699 28.953339 16.922993 -20.633787 3.760469 8.594037 18.066515 9.574212 -6.5249 -0.090628564 -6.7571163 31.393427 12.908287 -6.0398617 -14.002885 2.636597 0.8285835 -10.412871 -2.3875635 16.242117 3.239439 -4.840332 -2.779236 7.377501 5.653496 15.101964 21.19319 0.10791722 -3.7309284 -7.170798 6.3755417 3.903323 0.549505 0.16636333 -0.51465654 -11.818498 -10.807953 13.068341 18.406616 4.863126 -1.0141139 2.9699306 -4.0541263 14.1805315 12.9253435 0.22672126 3.085136 3.7072787 -2.6232932 -0.50574994 9.250318 -7.5351543 4.994127 18.296856 -3.3773422 -4.611769 -3.5688314 -11.56272 9.981846 -28.309196 -8.814842 -7.8131433 0.01231714 -3.211388 2.9755461 -0.726051 14.116698 -7.966145 -10.223802 3.7607055 1.2371359 25.532898 -5.5243273 -5.0649476 -5.5659494 6.5360518 -2.061177 0.95666087 -9.439322 15.502117 1.8723098 3.3229716 -7.4494476 -6.2369695 5.1309066 18.36751 7.668927 5.481497 2.2553983 -1.6171992 5.3677263 10.153017 -22.674194 -9.854168 -6.911105 1.202996 -11.604451 -3.4917874 -6.45927 10.328495 -2.926852 7.4000664 -0.47063804 15.476405 -8.567953 -3.2299285 3.8951795 13.919016 0.7365689 22.79408 12.536335 -2.590446 -14.908114 5.6201777 0.26815736 -1.7330239 -6.1175227 -11.161509 -0.25095296 19.582914 -5.1235867 -0.07707639 -8.791997 12.328554 -0.5943989 21.15782 2.6174603 18.501 -7.2886014 6.2040524 -20.88094 -0.15737396 9.761838 8.016136 10.567973	(9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA.
448393	0.69073963 2.603079 -3.0399036 -1.9701457 3.4196208 -4.2864537 -4.951975 2.8405118 -4.5461736 4.4172406 2.1110835 -6.963064 -0.042546794 -3.2664218 -2.2396274 -1.9553819 0.09359349 0.18761057 -7.4549704 0.31508678 -2.097428 -0.3580587 -1.6669967 -5.597627 -0.11055568 2.963837 -1.2875804 3.7500668 -3.6942706 -3.4427671 0.20193915 -0.3529049 -0.054199412 3.2268207 2.30629 0.13057354 -5.5412207 4.6724725 0.6157226 3.4467938 -2.5662467 -2.558328 -2.228528 0.5438374 -6.192882 -1.2694697 -2.315369 0.74528265 -1.940633 2.9261076 0.8268941 1.104514 1.5245928 2.0352166 1.2923961 -2.439938 0.013551354 -1.5837958 -1.2184696 -3.5386646 0.08428201 -3.3815575 2.9009776 3.9457514 0.9513255 1.5815659 1.1403247 1.740886 -1.0370697 1.0802342 1.9565828 0.8207189 -4.928735 1.7064797 -1.715873 -1.1943264 -0.527003 1.5721473 1.6450365 4.4788136 -4.0779495 -2.2782247 -4.018954 5.582519 1.0844637 -0.99771297 1.4314605 2.1843762 6.0385756 -1.6960539 -0.39130893 3.2760205 -1.0206405 0.52620614 -1.6120222 -1.5317782 -0.77897686 -2.5307765 2.1821637 4.5991225 3.0184855 3.0788515 -2.5792818 -0.04856021 -0.48808396 0.21245664 3.2272987 0.44331318 1.0481459 3.8216596 -3.1711512 3.0571196 -3.9334128 0.33585075 3.0534112 -2.5911694 1.7274951 0.49265724 1.5476205 4.1274457 3.43087 0.39608356 -4.010705 0.5407834 -0.19817312 -4.8284636 3.977764 5.743479 2.1477065 2.5791128 6.5854716 -3.315131 0.081844166 3.7890482 1.6447778 -3.1573558 0.39316222 1.7462773 6.5792656 0.12687817 -2.379564 -0.9684785 1.867666 2.1730213 5.7863274 -5.3535843 -4.032172 7.5654573 -6.773691 0.65747225 3.1048756 0.90719485 0.048162952 0.47075197 -2.1843395 2.2111049 4.545198 5.1506705 6.1565742 -0.5138497 -4.4802837 -0.3992259 -2.5742915 -3.2066624 4.1242056 -0.83949095 5.1531763 3.4863718 -0.97263557 0.9943012 -0.39575517 2.804381 0.5160457 -0.049186222 0.33801752 -1.9805793 6.0879264 2.279617 -6.626872 -7.8804092 1.5866903 -0.28807047 -2.4846156 -2.4639308 4.753873 3.0371146 -0.56966186 -2.03405 3.8188822 4.1069474 5.730872 5.462095 -0.8764428 -0.18799621 -4.3099384 2.5558145 0.5061025 3.0956514 3.403989 -0.33255407 -4.271601 -3.9069211 1.2626803 2.0806725 0.8737837 -3.1239412 0.58899575 1.8444421 1.0649012 1.0103066 -2.4383461 1.4966387 2.3805904 -4.0499396 0.9107954 0.8806907 -2.7705486 -1.2387152 3.017749 -0.68821704 -0.71842283 -0.38750052 -1.3026893 2.6429288 -8.6296625 1.2141969 -3.291719 -3.2194061 -4.7201676 3.3899841 -1.9097433 0.44757333 -4.2941585 -0.5850103 -0.122128166 3.6347911 5.252977 -0.4578242 0.59890044 -0.18614703 0.5886877 -0.71092606 1.1100955 0.86669904 0.52842903 -0.42749405 2.4452996 -0.8694265 0.7003306 4.3195925 3.7720966 -1.560178 -1.9264158 3.0963612 0.94437724 1.9673012 1.9906626 -6.541603 -1.5986502 -1.8616123 1.6928201 -3.3895957 -0.63459206 -2.4943762 3.8702896 -0.52748257 0.8646606 0.9880558 3.2098978 -0.33278194 -5.4974737 -0.020839991 2.0603895 0.44538707 -0.14138505 3.5218945 -1.1172379 -1.3321342 2.1198518 -0.45561123 -1.2205585 -4.6012616 -0.9741181 -3.2229989 4.527274 -1.0091587 1.8620605 0.08161836 0.8315419 0.009274099 3.811091 -1.1029878 2.0333557 0.28766853 1.9857469 -4.232415 2.8820715 1.3912231 1.6840155 3.7303336	2-(7-aminoheptyl)guanidine is a member of the class of guanidines in which the imino hydrogen of guanidine itself has been replaced by a 7-aminoheptyl group. It is an inhibitor of deoxyhypusine synthase activity (GO:0034038). It has a role as an EC 2.5.1.46 (deoxyhypusine synthase) inhibitor and an antineoplastic agent. It is a member of guanidines and a primary amino compound.
122391346	4.159746 7.4272957 2.266825 -4.7479696 -2.1763206 -6.832629 -5.4378643 1.6046114 -8.262886 8.334308 12.072332 -6.1951838 3.1421487 1.7881293 2.0314622 -5.1182327 4.4794874 5.278732 -12.428799 3.0947812 -1.980279 -3.2236974 -2.115139 -8.968912 -5.850727 7.0903583 2.1617665 11.974385 -3.150625 -6.669817 -0.33838904 -6.921688 -3.1103234 5.327647 14.690407 5.6979046 -1.1170106 10.364749 -0.53606516 5.485371 0.02008748 -8.253798 -1.065025 -1.0798618 -8.193509 2.610344 -0.37857592 2.0537796 -3.0035906 5.9824595 9.201361 3.911711 8.463437 6.321184 4.963334 -5.4822145 -1.660347 0.36728036 -0.566361 -3.491581 0.75914526 -9.2116785 -2.087284 11.611589 2.656479 0.14631483 2.8310182 0.37188566 5.31731 -11.17154 3.5855587 -1.7713097 -4.596962 1.3180901 -0.8094883 2.514935 -4.4200754 8.712322 2.454006 1.6305904 -4.1001387 -0.44479454 2.335061 9.403327 2.4424121 -0.11146324 -0.29815042 0.35954687 8.554162 -8.785789 2.2089324 4.832841 7.7544785 -2.7898061 -3.5546577 -1.4157777 0.19602647 1.5917656 2.2529492 2.399121 4.581891 0.5183375 -6.447442 -0.4155714 -6.874472 6.2878985 0.3489166 -0.4920334 4.6288686 7.5597205 -5.0302753 2.2131495 -10.421992 -4.958041 1.0080962 1.4695752 -6.7012806 6.1867914 7.93651 9.471696 14.805755 0.45663148 1.5331407 0.108182326 9.751873 -20.61583 10.681116 13.132841 -5.579993 10.865478 10.095157 -7.852042 -5.348656 4.203406 9.93308 -2.7827587 5.8483324 0.35724032 12.406627 5.4619827 -2.823832 -0.38120568 3.4720612 6.2058554 10.737528 -13.746901 -3.5662482 11.477598 -8.738219 -1.2775056 0.21725875 -1.2152206 -11.668352 1.1086704 -2.8702042 2.2825139 2.2413294 8.686801 15.12385 -3.9963713 -13.204468 5.6451445 -2.5233953 -5.995952 9.466767 -0.2571006 4.7348046 11.364899 -5.0169687 5.529336 0.8638601 7.285227 0.36771163 3.1731107 -0.66645527 1.5881462 11.979396 3.9965725 -5.4236374 -4.284698 -0.015983015 4.077471 -5.1245003 0.095792115 7.073818 1.2103406 -3.3935466 -2.107188 4.446107 6.746161 2.373348 10.418289 0.032218426 -0.002046734 1.281469 6.641836 5.505795 4.2835455 5.726734 2.9546347 -1.0243808 1.0865799 3.1361585 2.5832858 4.668705 -5.92833 0.8383894 -5.175836 1.4802715 -1.9029269 -3.4187527 1.5084916 6.074759 -10.327524 3.2940748 -2.6470573 0.6990055 -7.1713123 5.489229 -4.581769 -3.620704 8.016595 -6.283718 4.7498345 -16.097439 3.1390457 -8.834333 -2.2387402 -5.19955 5.2656713 4.8376055 1.0625494 -1.0856736 -4.842355 2.8317318 0.54786277 12.3665695 -3.558723 -8.892241 -6.225194 -2.0639794 -2.484563 0.5999861 -3.073206 0.9500242 4.429507 -1.3545698 -0.33756512 -4.549579 10.730512 9.993248 2.2885585 -2.5316317 2.6325452 5.479478 -3.1601663 9.804125 -4.4865212 -10.376233 -6.290086 3.709822 -5.7080226 -3.0878134 -3.9112887 2.103687 1.3816435 6.6682873 -4.027098 9.638595 -2.6716726 -6.282858 -1.5388315 2.0008392 2.4777954 0.016849287 13.578028 0.41743606 0.43090534 7.385293 -4.7997527 -6.679231 5.5905657 -3.0324113 1.0571566 7.6757183 6.128715 -0.04278969 -5.201875 8.592968 7.4221597 5.611865 1.2635684 6.854684 -0.88398147 4.7230663 -3.0362144 2.8166118 0.96959734 1.9060531 2.6341422	(7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoate is a docosanoid anion that is the conjugate base of (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoic acid.
122296	1.8266256 8.982308 -4.0594563 -9.113501 0.5743366 -12.841657 -9.493299 3.3167696 -9.437367 7.379886 8.042963 -12.851527 0.25734892 -1.7470399 -0.18899773 -5.2639284 3.5934625 -0.42716897 -10.931697 6.4064913 -6.9225855 -0.61984897 -7.743111 -8.975771 -3.0442312 1.8984317 2.7593167 9.548999 -5.9071126 -8.3116 -0.027195802 -0.37151498 0.6212948 7.044928 4.597196 0.80247927 -1.8718144 3.5961566 3.3558722 6.329449 -6.193559 0.5436928 0.58227444 1.5553111 -10.739741 -2.7521 1.3904014 -1.8748485 -5.348704 5.6014504 6.4988136 1.3323679 0.5277956 3.396262 3.8656669 -0.51559895 0.03451365 -0.29025298 -5.790383 -2.718933 2.4329321 -4.997816 5.5350747 6.0161796 -5.5097713 6.5993576 2.4378402 3.2375593 -1.2239628 3.4080865 1.560772 6.76524 -11.161652 0.68874305 -4.0375032 -2.6614401 -5.4787226 2.5932205 3.178341 11.339889 -9.14561 -6.9165998 -6.026366 10.70735 3.4411185 -6.9847546 3.7613218 1.3947431 12.014928 -1.6126266 -0.34066713 -1.201351 -4.1459374 5.7171144 -2.841957 1.0137712 -1.8390918 -3.8831904 -5.8182383 2.368009 3.3232467 0.02011889 -9.137901 -4.446626 4.205673 -2.003216 -1.5161281 -3.3414745 -1.5877461 9.368735 -6.6080985 -2.0146172 -6.2006426 2.7424283 8.045093 -7.927564 4.2431417 4.7466025 4.0376563 9.014837 1.6992385 -1.032544 -5.81278 0.521023 6.4165373 -9.504212 12.9245615 12.778597 2.3457327 4.2449307 12.009933 1.3977789 -9.2502165 10.568025 7.149206 -3.6264298 -1.6474829 -1.6437802 11.521532 2.0990334 -2.0643063 -3.2583904 5.9601693 7.793707 12.636833 -11.463345 -4.113553 9.971659 -10.8870125 1.5400392 5.690127 -1.7312062 -5.3645225 1.470096 -1.911506 -0.6713524 7.4308486 5.3280835 9.065122 -5.3332043 -11.2807045 -1.1695493 -7.3046937 -6.86378 3.5374928 -8.443328 17.765976 5.8792176 -5.0313663 -2.9414086 -5.844426 2.9562743 5.885093 1.0275882 1.3754551 -6.0900927 10.596716 9.612313 -14.163528 -12.930123 8.339473 -0.3338128 -7.0448656 0.68574816 8.344991 3.6721041 -4.764376 0.046352465 3.2887287 6.781345 14.649117 6.1513233 2.582668 -5.838489 -8.797341 2.21664 4.120341 2.1177382 4.015129 -0.9467403 -2.3617668 -9.876026 1.9573352 6.6499395 1.1251407 -1.35681 6.3070617 4.864606 6.1171594 8.356132 0.42749065 4.1485577 2.1858652 -1.7753363 5.716405 5.693166 -6.8494434 -1.3678374 2.670708 0.34995946 4.177594 -4.5475764 -5.550208 -0.6716179 -11.746333 1.965983 -1.2183416 -3.2635114 -8.413299 5.8163133 -2.8123958 2.158993 -7.0120325 -2.1635015 3.0852623 7.315321 2.4739928 -0.10544124 0.55846536 -1.0668681 3.6645694 -2.8296325 -3.699472 -0.26263157 -2.9763913 -5.799691 2.1707141 -0.6387039 -5.1822777 5.700006 9.595879 4.911646 1.9323248 5.728522 -2.7973745 5.603244 7.7555976 -8.997644 1.6725233 -4.8315315 -0.681508 -6.5556893 -5.315818 -0.2661693 -0.25761056 -1.2917502 0.09421924 6.423568 8.033335 0.3770929 -5.5911465 -0.17383851 3.8890443 7.3292212 9.939922 -4.147502 -0.5554508 2.235347 -3.4479702 -1.3956697 -7.6147423 -5.94486 -3.159309 2.1230512 7.678566 -3.9644961 3.1716218 -1.0741124 3.8852506 -2.7327354 9.756017 -2.6776023 7.5176373 -2.934024 -0.36019894 -9.963005 2.3064768 0.6613446 5.3038425 5.8726482	Ac-(D)Phe-Pro-boroArg-OH is a C-terminal boronic acid petide that is N-acetyl-D-phenylalanyl-L-prolyl-L-arginine in which the C-termnal carboxy group has been replaced by a borono (-B(OH)2) group. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It is a C-terminal boronic acid peptide, a member of acetamides and a member of guanidines. It is a conjugate base of an Ac-(D)Phe-Pro-boroArg-OH(1+).
2063311	3.714116 6.732578 -1.0422596 -1.8622048 -0.30131435 -6.168144 -7.120833 1.5074657 -0.61382407 2.851668 3.296933 -1.7216465 1.149312 6.7118835 2.4362986 1.4479465 5.948874 1.5542139 -6.0885873 6.7969475 -3.7574742 -1.3506446 -3.30448 -4.0130253 -3.2752664 -2.6060529 -0.4440946 8.95805 -2.5702167 -2.7726164 -0.8944288 -0.061504245 0.482823 2.4286408 4.898044 -0.09582369 1.1192064 4.5873637 -1.7057663 -0.61690927 -3.573489 2.5886667 4.4934196 -0.7300459 -0.18943208 -3.8282797 4.801365 -1.3474369 -0.82394576 3.8130445 5.782119 -3.1251135 4.158632 0.064962074 0.70924044 -1.682538 -2.8520596 -1.1809509 -4.8041368 1.1394427 0.45974973 -0.9119899 -2.3012486 6.4500527 -2.4271092 2.0885544 -2.720067 0.057341512 1.4998884 0.022945993 -3.3476899 4.0758677 -2.5332344 0.44508284 0.042495582 -1.8914387 -6.524469 7.0239344 4.5120897 8.085366 -0.30611953 -0.90216666 1.4108173 4.367196 -2.6695292 -4.904092 3.4897914 -3.923076 8.832787 -2.8305001 0.6103037 -2.540314 -2.6594505 2.7232764 -1.9762849 2.0802927 -1.1279428 -1.0144166 -5.059409 -2.765942 -1.9360341 -4.711784 -7.079046 -2.5447836 5.866156 1.5305965 -1.7480032 -8.603525 -2.898958 4.8626876 -1.9514228 -3.770068 1.0036817 0.73076034 7.9657626 -5.325033 2.6022303 2.2814233 4.404394 4.513809 1.8574755 -0.44792068 -5.6685486 -1.2428898 8.376925 -9.034424 7.9247184 2.8897505 0.6125515 3.9673302 6.021367 0.22631761 -8.466397 4.670966 6.382394 2.9220095 1.1787504 -3.9692025 0.7412284 8.069689 -3.9366574 0.47206146 -0.3721106 2.0256386 6.7627263 -2.8648388 -2.086047 4.022512 -5.654632 3.7660275 4.1642303 -0.24874479 -9.170756 -0.7062172 1.2571741 -0.9878613 5.0345626 0.697277 3.5993485 -5.0340443 -4.913774 0.25983974 -5.249173 -2.9279442 -1.5701667 -4.7573643 8.979535 4.06074 -4.6525884 -2.709116 -1.8099947 0.11861004 3.6896114 0.09361736 1.3737814 -1.8945758 0.9596935 4.572101 -3.1079102 0.20881507 4.754403 1.8845518 -3.5318747 -1.0809119 3.651082 -2.671395 -4.539493 1.0165358 -0.626637 0.9287522 8.030147 1.9033371 0.77477354 -2.1444688 -3.5000021 0.44306225 4.5658884 0.15100965 -0.58453524 1.990175 2.6423929 -6.5774755 4.295401 3.2870805 2.869015 4.119949 2.0355878 1.0239522 3.7039855 7.3935556 -0.795259 2.8724368 -1.4406722 -1.3435687 4.0917606 2.611782 -1.0911171 -1.6247967 -2.2333944 -2.4370108 3.3317788 -6.3897467 -3.5073175 -2.7425036 -4.807184 -3.142609 0.29349938 -2.2344878 3.0953627 0.24135259 1.9793887 3.1254354 4.1871004 0.18585008 -0.3447807 2.6135738 1.2441609 1.579229 -0.2111323 -0.78848183 -0.38043255 -5.0590324 -2.5930605 1.094417 -3.0648496 -3.398655 1.503619 2.7056344 -3.5190716 -0.108452916 1.9463245 3.8695326 1.9402857 -2.297243 -3.077331 3.2996166 3.1211438 -8.084479 2.3843458 -1.8067873 -2.4523292 0.7931359 -5.2540083 -1.0574646 -6.9391975 -2.7560804 -2.2021415 -0.9101596 3.5577245 3.1336575 1.3898998 -2.8353963 -0.28164127 7.7524414 9.600552 -5.3106112 2.0596273 -0.9249886 -2.2377162 -4.275917 -6.08302 -8.339865 -5.2106557 4.1695623 1.3677878 -7.393451 0.6334675 -2.905183 4.5849504 -1.2647897 1.3310484 -0.05075287 9.4548855 -2.0493994 1.1313707 -5.565933 0.75781125 -1.894131 0.88295317 4.568841	Tropisetron(1+) is an organic cation that is the conjugate acid of tropisetron, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tropisetron.
20849008	2.105758 6.4761357 2.7879832 -2.7880368 -1.7981237 -7.377377 -1.68913 2.9669027 -0.021084726 2.6797447 5.5015926 -4.785234 -1.5735555 0.78446996 -0.70661396 -1.5357907 -0.16689676 -0.45180142 -7.8198824 3.461051 -5.77021 -5.922041 -4.0158525 -3.5701842 -4.3317156 1.967341 1.0551229 3.4334192 -2.9408422 -4.400049 -1.3191781 -2.7972393 -0.8272168 2.7304938 4.5062633 4.3552885 -0.7980354 4.721593 -2.6624994 2.9277081 -4.1939945 -0.18703984 -0.9962554 -2.4488344 -3.1396163 2.522727 2.0125885 0.5622536 -2.8990452 1.9167433 5.978686 -0.118295416 2.68258 2.1334715 4.444439 -1.0079817 1.2302794 0.40559965 -3.1794343 -2.314123 0.6116563 -3.9550693 2.7864969 4.057658 -0.2249591 0.9496275 3.1050057 0.50929797 0.6975347 0.40454528 0.91384137 4.180711 -3.5240872 0.59974325 -1.8524286 -0.5430006 -4.4384933 1.5663769 0.8280781 2.0952392 -2.5692356 -4.1879334 -0.9946778 0.086936176 0.60148543 -2.5029285 4.559153 4.1694636 5.8873386 0.29018104 -0.860615 -1.4732225 0.72945815 0.7283961 -0.851704 4.1403227 3.7641497 -0.13648792 -0.16778654 0.560919 4.249715 1.422602 -3.9206474 -3.7455153 -2.2031355 -3.3327403 -2.677405 1.2255789 1.7975749 3.1620324 -3.141117 -3.530141 -2.3277788 0.1119755 4.7391996 0.029972434 -2.0855246 -0.081159785 2.4272947 2.287494 4.178919 0.8547214 -8.064627 -0.07342939 1.1283906 -3.8286705 5.449576 6.486441 -0.42908865 2.7419605 3.489733 1.7592076 -4.3006163 3.721874 5.7886686 -0.1051397 2.4898427 0.061706483 8.153857 0.76552093 -1.4351428 -0.35248563 -0.85609627 3.5545952 6.6783123 -7.1781216 -0.1834747 5.529427 -1.502436 1.5178701 2.297164 1.5437582 -5.753238 -1.457906 1.519436 2.2794328 5.005166 5.027347 5.0756283 -0.8290367 -4.2311482 1.6862992 -3.1187823 -3.0150952 1.312725 -2.1825001 6.469199 0.22870412 -4.205704 2.3437412 1.6477994 5.121015 2.7570019 -1.9882916 -2.5506747 -0.7738541 7.7127366 5.688309 0.69298244 -4.667978 -1.3047795 0.16305664 -4.59329 0.41776207 1.3741 -0.36559153 1.2616688 0.15593472 2.580525 1.7553394 2.3384655 6.0223174 1.2301818 -1.0144365 -1.2006793 1.2550479 3.0717177 0.9767802 -3.0164273 -1.4336495 -3.781002 -0.3859803 3.8447733 3.719932 3.55196 0.6123873 -0.6122713 1.9213094 3.2370193 3.7279563 1.8444937 -1.4054749 -0.7337885 0.13923055 -1.1672843 1.1822436 -2.1469965 1.1491951 5.832344 -0.60109395 -2.059756 0.1577428 -1.0169619 3.30627 -4.859807 -2.1965477 -1.0859959 1.5314834 -2.8267503 1.3130462 0.70775515 3.2203526 -1.7917471 -0.008294344 1.7862512 -2.4201336 3.4339008 -1.9410281 -2.501828 -1.9025619 0.90951097 -0.024882078 0.7556294 -1.9525119 6.049888 -0.014343016 -2.015611 0.548327 0.5868465 1.0568346 3.433195 0.8738277 -0.0044818446 0.9115662 0.17291814 -1.0481783 0.7036333 -3.3658533 -0.4996665 1.1347959 1.5817077 -2.7054055 1.225379 -1.2272279 2.1057587 -0.1437145 1.0657985 -0.63897 2.808258 -4.1179175 1.1844673 1.6702728 0.39689347 -2.0008307 7.2403784 5.622289 -0.28754222 -6.1844997 0.19446014 1.5073764 1.0457221 -1.4173317 -2.3411164 -0.08115486 4.850446 -2.6314049 -0.084928274 -0.23234454 3.1313822 0.76171273 4.7631516 -0.2969639 4.352621 -4.4294763 0.41095594 -4.0997186 -3.2236679 2.2085469 3.733679 3.656169	D-ribulose 1-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribulose 5-phosphate. Major structute at pH 7.3. It is a conjugate base of a D-ribulose 1-phosphate.
70680353	9.187951 20.544937 6.7173553 -12.201391 6.195434 -26.354397 -5.660192 18.178053 2.4574375 14.645635 20.192411 -18.269333 -0.47095296 6.627511 4.950328 -12.78926 3.9315226 1.2127312 -34.456596 11.494355 -24.005812 -19.055351 -18.665396 -23.038507 -18.784906 10.936276 5.25172 22.990288 -11.472765 -17.436428 -0.30868292 -4.728139 0.78281844 18.34266 24.213413 11.367218 1.4313027 24.098963 -2.2722714 8.437139 -13.123198 -5.8756623 -4.764509 -9.456692 -22.089212 1.0886587 6.999912 0.7751178 -4.2400646 10.106182 25.932116 0.40081447 15.981013 12.758101 19.95432 -9.627379 3.5296783 -2.4406874 -8.61625 -13.975016 4.142514 -16.804451 9.511046 19.554905 -0.15510204 0.25677103 8.213622 2.097319 6.804091 -1.4338244 0.70993847 7.2583246 -22.687166 9.25484 -3.9956713 2.3870285 -20.018604 10.625127 7.77747 7.9404683 -12.16476 -10.322246 -1.6687763 11.51314 3.8809204 -3.410992 13.024115 9.158849 22.314184 -11.920828 -3.6585722 2.2810838 9.251667 1.6983145 -8.305699 0.1480178 14.571586 -1.1978937 6.7793016 8.199724 12.338836 10.561007 -12.571055 -1.390749 -6.674621 -0.19936463 1.107542 -1.646425 9.6435 25.441345 -20.766201 -2.772544 -17.098816 -3.8839931 15.6759815 -0.59106433 -4.300524 2.834713 16.869738 18.701555 25.381344 -0.8406408 -25.922945 0.24004358 13.286396 -31.75757 31.987408 22.05326 -2.2840734 22.791111 19.459925 -5.4433527 -19.588633 19.700815 26.350286 -0.49917108 10.400604 1.0870702 32.878754 14.691624 -4.123083 -5.5606747 4.111614 18.870495 30.898743 -30.898565 -7.30384 31.087868 -25.921019 1.7988572 14.692528 0.28631306 -25.910427 3.7372718 -7.1942163 4.943225 17.964882 24.670519 28.79187 -11.07938 -17.358898 4.807452 -21.785793 -15.185549 13.038468 -11.074396 28.129442 17.002743 -20.089928 1.8200693 7.5651813 17.31785 9.06935 -5.9352293 -0.38886273 -8.667547 28.776733 12.258439 -6.268125 -13.425904 2.9937894 0.21492286 -8.984648 -2.5342624 14.877238 3.0145245 -4.615219 -1.8702474 5.6771903 5.5709324 15.438079 19.291906 0.63924134 -4.2091107 -7.021312 5.2438416 3.990634 -0.3423483 0.48658174 -0.23959212 -11.810963 -10.233691 12.629325 19.209423 2.9230838 -0.8258296 4.1865377 -3.5098724 13.993378 12.241179 -0.0710631 1.8732171 2.0637805 -1.5461979 -0.8836421 9.235897 -6.9788337 6.3361316 16.593079 -1.7990538 -4.2493634 -4.9944763 -12.08359 8.785112 -25.71312 -8.551122 -6.3028336 -0.260984 -2.8148825 3.0498855 -1.3365784 14.824164 -8.731491 -9.157005 2.9940789 0.7982966 23.156418 -5.6435823 -3.8303869 -4.558409 5.4373045 -1.1161126 0.75915277 -8.810489 14.109075 2.1923003 3.5547423 -7.019599 -5.851816 3.4605794 16.790083 6.83675 5.4919214 1.724552 -2.367595 5.974636 8.3396635 -22.279955 -8.052936 -5.699369 0.023869812 -10.3755865 -3.838976 -4.6421614 9.444315 -2.7368622 7.1786284 1.1188099 13.396245 -7.838199 -2.795413 2.7769587 14.039166 1.0313941 21.84727 10.437124 -0.9863366 -13.287731 4.2030873 0.4646814 -1.8471456 -6.155146 -11.557166 -0.09072529 17.773783 -5.5580583 -0.48436856 -7.7231035 10.95893 -0.7775724 20.645845 2.7367637 16.668081 -7.3980665 4.792368 -20.006123 -0.9139393 9.069012 7.1381955 9.886233	(E)-isoheptadec-2-enoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-isoheptadec-2-enoyl-CoA. It is a conjugate base of an (E)-isoheptadec-2-enoyl-CoA.
68138	-0.57217956 2.50935 -2.1890006 -2.0628324 -0.5387389 -3.448411 -2.040376 2.4018738 -0.29554623 1.0275463 2.8845463 -3.9673126 0.7404689 4.401901 2.5726988 -0.41275018 2.6525097 -0.17797093 -4.996712 2.6848924 -1.566389 -2.8679526 0.35958332 -3.3085449 1.1751143 -0.4747612 -0.13671944 3.6592965 -1.5849282 -2.8936987 -0.17809671 -0.63066375 2.1348984 3.2157385 0.083893806 3.5490413 0.95301294 1.5920655 0.145304 0.55507827 -1.1705437 2.5496938 1.051311 -3.5580952 -0.47951227 -0.39917442 3.7665157 -1.1438421 -0.008648783 3.3866084 3.1898866 -0.502331 0.89487666 2.2999399 -0.15405506 -0.2435364 -2.5629048 -2.7958593 -0.940173 -0.15671676 -0.44957197 -1.4031773 -0.27923536 0.38186553 -2.1880887 0.60655236 0.24393505 1.3052201 -0.59069484 1.5709774 1.9931818 0.69526625 -1.1495255 -0.52134824 -1.478453 -1.980757 -3.40072 2.2387402 3.8145423 3.3181565 0.9450628 -2.3622932 0.60176224 0.23813969 -0.17699432 -1.135552 -0.458232 -0.5386265 2.9865048 -1.3822894 -1.1397948 -1.9361593 0.07912777 1.3399867 0.9159753 1.0448022 1.2319565 -0.19612598 -3.4630759 -0.23904626 -0.93825215 -3.6579306 -3.492029 -0.85822654 2.1362119 0.046839684 -0.9442245 -2.5289743 0.6961609 0.16449696 -1.1582817 -1.0108275 -1.5747732 -1.4173607 3.0589025 -1.9701977 2.5930877 0.8083902 0.27143145 3.116687 1.0127683 -0.033095792 -2.2565684 -1.763069 3.1158829 -2.5938435 2.8087454 2.218629 -1.0595939 1.2462881 1.9651173 1.7554195 -4.7482467 0.21670854 3.527825 2.2435393 -0.78392833 -1.254641 3.368645 4.034947 -1.5593839 -0.89125335 -1.6971495 1.3609048 5.0999403 -4.65228 -1.4180179 1.4002148 -3.0956624 1.3793466 3.1662755 -2.1283872 -6.2736144 1.2099599 -0.33729094 0.5933965 3.1462734 0.8611757 0.203786 -3.4892845 -1.3793745 -0.7015494 -1.3492666 -1.3312479 2.8810177 -2.330199 4.92343 2.5089076 -2.2937918 -1.5638654 0.18621925 0.0054777563 3.4911537 -0.40581584 0.58351094 -0.9272077 3.2041798 2.1429615 -1.6775503 0.697531 3.3952935 -1.0294026 -3.9299364 -0.56231 1.4781725 -0.06387451 -3.522889 1.1661743 -0.69608015 0.97594166 3.3062794 -0.4280728 0.28963065 -0.40034917 -3.4818242 -0.8921173 1.7569222 -0.97862625 -0.34887427 -1.1240954 -0.96332306 -3.6098464 0.4070167 2.2682157 -0.8269447 0.3428424 1.0888684 -1.6694757 3.3258266 2.130803 -0.8710295 3.5464835 0.42186636 0.049030207 2.598574 -0.12545672 -1.6773278 1.6807235 1.2483305 -2.2261512 0.7692676 -2.0651126 -4.4530673 -0.0831237 -3.6780252 -0.19220603 2.4331915 0.2164312 0.21659195 -2.205261 2.1190097 5.362676 -0.19889572 -1.8500649 -1.7162485 0.03642431 -1.3253418 0.5581179 -0.2602324 -1.0870215 0.48353714 -2.080789 -2.0564487 0.6458272 -0.7079635 -2.641532 1.8971887 0.6658189 -2.2530558 1.0576819 1.5012392 3.3718457 1.2989259 -0.068250895 -1.8951032 0.10273803 1.5814155 -1.9743307 0.7670045 -3.0779989 -0.54072094 -1.7757506 -2.6723025 1.4348698 -4.0456796 -0.18302941 0.41855907 0.03960094 -0.26572 1.329437 0.92077 -0.3578527 0.6783637 4.5422573 3.7351604 -2.4825034 1.4064949 2.6022646 0.17406076 0.037362903 -3.829363 -2.3569443 -1.0281746 2.6875818 1.8973343 -2.715469 1.4582794 0.27022165 2.5328212 0.3195263 1.2485791 -0.030551061 3.1329277 -1.8532867 -0.07636164 -3.1486094 1.2682981 -0.6432488 1.2882204 2.6564512	4-hydroxy-3-methylbenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methyl group at position 3. It has a role as a human blood serum metabolite. It is a member of toluenes and a monohydroxybenzoic acid.
50909844	-3.3157964 16.148441 9.507411 0.2419288 2.0425513 -40.959633 3.9132094 -1.2209847 25.518963 7.5457745 -2.6953547 -11.248412 -20.264555 16.812626 10.677234 -5.4229856 10.688386 -16.031233 -49.704468 23.01054 -11.030119 -28.50818 -21.693394 -9.981507 -19.910236 5.659365 3.5255427 11.325003 3.6638498 -10.601562 3.9116776 -2.2551138 6.7621255 17.342903 35.718513 -1.362453 -9.905243 19.78386 4.2731714 -0.5872104 -24.289957 6.2618365 -4.415987 2.9412305 -5.5322437 1.398289 -1.8071043 13.603333 -1.8231683 41.9322 13.386149 -5.912119 19.2928 0.7932444 29.792173 1.2700346 -8.340419 18.019962 -7.5165076 -3.6683905 7.5984364 -15.421264 0.31003922 11.299689 -10.704896 -2.0748715 6.73396 8.987298 -3.1280432 -16.93671 1.5269353 9.65169 -16.156256 10.050648 2.1509871 -12.71348 -31.615557 24.147053 -3.8411984 4.0875287 -15.127476 -14.5092745 -9.498769 4.612096 9.29995 -2.400096 19.493715 5.5105033 14.235025 -8.030335 -1.242038 -2.4678538 -1.1251761 3.795618 -1.6897231 -11.331204 16.775234 7.189585 0.25025022 -7.18506 18.068237 -0.9823758 -27.216536 -0.3976051 19.677883 9.671569 0.51528186 5.0511246 4.2031684 6.9883003 -13.35505 13.190895 10.875277 -5.5501056 29.615023 -19.07859 -9.861184 8.559658 21.45088 15.443787 20.151817 6.313682 -25.132858 -7.33153 10.5516815 -39.504147 29.793482 15.138739 -25.448713 15.36922 -1.2002003 6.995477 -21.16984 29.880396 43.75621 10.262173 12.561042 -6.416859 27.443321 26.711632 -17.443863 1.2178733 9.139364 7.0188694 44.438316 -12.158982 -16.75448 30.98305 -25.196836 5.643802 20.389189 8.083311 -18.550632 6.3884926 -1.5599077 14.281328 36.45002 19.602564 37.901466 -8.599595 -34.782978 2.9188757 -15.731613 -0.9489865 11.767998 -4.702483 57.718544 13.549301 -18.657278 -0.58870316 15.831032 21.796452 16.104723 -6.6274176 -5.9824514 3.5013566 23.434822 22.138578 -4.956564 -1.257206 -22.649565 4.885349 -20.03362 -0.71676743 2.686114 -8.375517 8.925113 -18.155727 5.7773237 -3.461798 12.688578 10.842267 3.8526688 14.186991 1.4686123 16.325935 2.5202293 2.0083876 3.603798 4.081534 3.3175218 -2.0568895 11.226356 25.795113 11.846323 -2.290974 -7.0302954 0.8976833 -0.99419916 17.146591 4.89403 -4.5218525 -17.084425 -8.378115 -11.510684 16.095108 -3.8510292 1.55862 10.138889 -14.732867 -5.482905 -5.216627 0.8274119 18.999416 -7.0875807 -20.993702 -19.8008 4.038425 11.391071 7.186549 1.8139161 4.9321203 7.6063232 5.065689 -6.1129875 1.6844003 24.26999 -0.96273524 -27.012959 -12.111928 -8.721992 -5.54678 -2.403576 -2.5665252 18.083986 5.8695664 2.2694461 -14.790998 -4.1887 -4.2502527 5.9744716 6.5853567 -13.911395 11.326035 15.667743 18.457117 -0.97680634 -30.513117 -14.86503 7.96744 -16.124655 -12.119983 6.338678 -0.8351291 4.120756 -9.256435 15.355996 8.785991 17.670835 -2.3576167 1.7800027 2.5768347 0.86062163 0.43109533 31.364033 30.491426 -1.4930422 -14.15818 14.2125635 12.321865 3.8426666 -8.124535 2.5962443 -0.9439762 19.84002 -17.642202 -12.534084 -9.97378 24.303076 7.748678 6.4149103 -10.403118 35.01283 -1.7309841 9.682764 -27.254644 -3.8893328 -8.279088 16.02457 7.6161337	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-D-Manp is a mannopentaose consisting of D-mannose in which the hydroxy groups at positions 2 and 6 have each been glycosylated by an alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl group.
6971048	-1.5296404 1.4062139 1.480046 -2.6314495 0.56845677 -4.954088 -2.928361 2.0451999 -1.167778 0.78778887 3.1235206 -3.3142169 1.689318 1.222941 0.10586944 -1.047295 -3.2342367 1.7233231 -3.9246829 1.5804366 -5.4988375 -1.9603344 -3.1702023 -3.2876322 -0.7811749 2.1255343 -0.050564274 1.6622252 -1.6023359 -2.5542386 -0.4451034 -3.3699315 1.100639 0.7737236 1.1535424 0.67828655 1.4361361 1.4534788 1.6229291 2.9817526 -2.031497 -3.6069105 -0.5887778 -0.050834164 -2.5223556 0.39761934 1.9693872 0.17100851 -1.6317235 1.589601 3.9049423 -0.011804141 2.5320249 1.817196 1.1752009 -1.5819844 1.263369 -1.6889619 -3.1823668 -0.22807989 -1.3572936 -1.1808182 1.4316212 1.2662673 -2.0840902 1.416488 -0.00033721328 -0.6853559 0.988829 -0.49059126 -0.34668046 2.9545665 -1.9092184 -2.1895614 -2.7006207 1.4450493 -3.0685437 -0.94712543 0.43955582 4.193444 0.053622544 -0.78493494 1.053226 1.5852793 0.100527175 -0.7526656 3.791352 2.2009459 0.07141635 1.6750921 -2.0171776 0.2584142 -1.4256678 -0.64239496 -2.4926324 1.1277896 -0.49244484 1.2168859 -3.602553 -1.4920274 -0.10563045 0.61111677 -2.417849 -2.6397576 0.47485226 -2.146512 1.82166 -2.0564806 -0.435048 1.6218538 -0.24571823 -4.0205064 -1.3346208 0.11084287 3.4477537 -1.2413163 3.3188877 0.80207014 4.1349545 1.758115 2.7922149 -1.1657187 -4.234124 -0.3664907 2.1688924 -2.9630435 4.17881 4.2152596 2.539155 -0.11022839 4.413663 0.39517766 -3.877139 1.0280712 3.7646308 1.8551828 0.8186071 -3.4870207 5.2586536 1.9971331 -0.07491197 -0.45801622 2.5660324 4.901292 4.635561 -4.437838 1.7524866 1.5435339 -3.5287623 1.2345096 1.5603853 2.2710724 -6.7291303 -2.1362438 0.64041424 -0.71766716 3.936838 0.6115577 1.646385 -1.6828439 -1.5457109 2.7338262 -1.6374607 -3.8148036 1.5581478 -6.671509 3.523091 0.53117514 -1.8741554 1.2402843 -1.9704474 0.6163234 2.0811577 -2.1701605 1.601555 -2.3515918 3.0210955 1.108728 -0.5619799 -4.404014 4.2733254 -0.121706635 -1.6569074 -0.6754941 4.1303463 -2.276402 -3.6192174 1.9463292 0.60578185 1.7754936 7.6665416 4.629587 -0.60173273 -2.068752 -4.4135823 0.47352186 -0.6505335 -0.42407647 0.31366065 -2.0742288 -0.30958134 -3.085905 1.8477821 0.9779985 -1.2468266 1.8493291 1.9953228 0.82142836 3.6059341 3.91974 0.48219267 1.8787966 0.83587873 1.9835831 2.5817747 1.1736723 -2.639501 1.4380937 0.12125421 -0.09592129 1.3095614 -1.9923477 -2.6418867 -0.5585627 -4.718064 -1.0077964 0.52545315 -2.69703 -1.2360232 0.19645977 -2.5874417 3.6590767 -0.9734474 -1.874113 2.8614008 0.18361634 1.64169 0.2351574 1.7494531 2.089764 2.68619 -1.3127191 -2.7046895 -1.2083697 2.1277409 -2.491152 0.39917558 2.1680803 -2.7585952 1.7602926 2.8569875 2.4878163 0.36132273 2.1090422 -2.917401 1.3725601 2.8952293 -6.1045966 1.5990292 -1.0331895 -0.02930735 -1.1914012 -0.10131742 0.6277061 -1.2172384 0.70564216 1.0083387 0.5700582 3.8972354 0.3968495 -0.9888036 1.172545 1.699083 4.5291176 5.50841 -3.3347366 3.1585798 0.8006503 -3.322548 -2.2355518 -0.57560396 -2.236212 -4.0294204 1.3946644 4.1580753 -2.2949188 0.14891988 -0.044209003 1.5971518 -1.8550866 5.9537644 1.9866378 1.3931357 -2.9732225 -0.7213305 -1.4408361 -0.8884189 0.044648897 2.8487725 0.78711194	D-histidine zwitterion is a polar amino acid zwitterion restulting from the transfer of a proton from the carboxy group to the alpha-amino group of D-histidine. The major species at pH 7.3. It is a tautomer of a D-histidine.
4420	-1.168868 1.806376 -0.14194319 -0.36743286 -2.4621098 -0.9333478 0.97456145 -0.9336451 -0.5059812 0.76930773 5.403176 -2.3602822 2.0002778 4.076263 0.4102707 0.21092434 2.2380633 -1.2288805 -8.892027 4.1937065 -5.0007052 -1.5695575 -0.09994766 -2.2300656 -5.843825 -0.058707252 -3.0645857 6.625885 0.99862325 -1.8465958 -1.675462 -0.36675036 2.8692126 5.266442 3.722731 1.8135707 0.11617761 1.5933917 1.9470724 -0.4246627 -2.1567461 -1.2974436 -3.0154173 -4.7553334 -1.7422734 -1.8176119 4.0506907 -4.74404 -2.030767 -0.9358618 5.411381 -1.6142391 2.8372428 2.6156182 4.3622155 3.5684297 -1.3064355 -0.68029445 -3.8067927 -2.794227 0.17672507 -1.4608507 1.9728746 5.8414736 -0.051874004 0.8775649 1.9871746 -0.6575174 2.6663556 1.8900282 -1.0529221 4.31833 -4.0147457 1.9136201 -1.6150262 1.2947708 -2.4521995 1.6977005 3.1905391 2.4948444 -1.3373835 -1.5309134 -0.4313207 0.36317354 -0.40348756 -3.092068 1.4597086 1.9437695 6.2279587 0.4136957 -1.3968147 -2.2014005 2.3467903 1.2297629 -2.8044662 3.0611458 3.2208898 -1.1431334 2.9308493 0.8575443 5.8159986 1.5416684 -2.2218938 -2.0993724 -2.1598945 0.09665167 1.0618031 -1.0191634 0.07009964 7.2316566 -3.395063 -3.3645542 -3.5379443 -0.6571955 -1.00754 2.7584002 -1.051608 -0.32099834 1.8030144 -1.185502 1.6776984 -2.4516146 -4.8655906 -1.151417 0.6959255 -5.295548 5.35537 1.4286104 -1.2763793 4.4384227 2.335565 -4.2706175 -6.0687017 4.9193797 3.3118083 1.5821534 2.5139318 -0.28541517 4.3360834 0.22972926 -0.78775287 1.2692331 -0.81733775 0.79586333 4.6401315 -5.532445 -2.09448 5.7822475 -2.5460887 -0.15806647 0.55420697 -0.86274445 -4.2085032 1.3729997 0.9374741 2.8767593 2.9186978 2.4215755 0.056011647 -0.9639006 -1.2426431 -0.3191805 -4.805667 -0.05154866 -0.34834382 -3.341603 7.674821 4.5386586 -4.376145 0.15860233 2.3210185 3.4965653 2.9026666 -2.0650306 2.6108205 -4.252908 5.6536546 -0.8464609 -0.31055796 -0.17151102 0.3991884 1.363325 -0.04430151 -2.0598617 2.4526663 0.95557034 -3.8059442 2.2957644 1.4316558 -1.3794324 2.6054037 2.7902768 2.7416081 -2.9937642 0.35783473 0.92037445 2.9195614 -3.4313774 -0.039866507 0.18482843 -1.4993212 -0.7877248 4.852239 2.5707266 2.9785962 0.34903708 -1.7675563 -0.14863813 1.1746309 2.1400778 -3.5160036 2.0530987 0.85956246 0.6982045 2.2469397 1.3403977 -2.4604874 4.4993615 4.021614 3.6610866 2.9151287 -4.184881 -0.12959136 1.760869 -3.4073343 -1.6658212 0.82249993 -4.123253 2.525661 -1.1706065 4.2961335 5.566421 0.59765315 -0.43448287 1.0666949 0.6063116 0.51763684 -0.29780757 -1.9525943 1.5733927 1.713733 -1.2166523 0.6381943 0.28857553 -0.7631947 -0.6117605 1.6390095 -0.78823495 -2.998048 -1.2853608 -0.9952001 1.0382242 5.7582397 0.36427176 -1.2222741 1.7105339 0.39924318 -2.8572605 2.0300434 0.6387199 -0.83518016 1.2276747 -0.8196045 -1.1920214 1.9675786 -2.1015263 0.9488103 0.30976704 1.9769193 -1.5150592 0.24991776 -2.2313354 3.7576745 1.5840573 7.314916 -2.7050695 0.6912384 0.30590212 -0.8912235 -1.3308592 -3.3246076 -4.4443226 -9.466718 1.879857 2.5545282 -0.045425087 0.23002616 -2.118149 -0.83534527 -1.1706545 2.7077699 0.9125892 2.340394 -5.434806 3.8202047 -0.36731797 -1.3586388 6.3793797 2.3033223 0.536732	Naled is an dialkyl phosphate resulting from the formal condensation of the acidic hydroxy group of dimethyl hydrogen phosphate with the alcoholic hydroxy group of 1,2-dibromo-2,2-dichloroethanol. An organophosphate insecticide, it is no longer approved for use within the European Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an antibacterial agent and an antifungal agent. It is a dialkyl phosphate, an organophosphate insecticide, an organochlorine compound and an organobromine compound.
86289370	3.4917684 8.535898 4.2477546 -10.132284 3.4712083 -15.953829 -3.174222 8.441492 -3.1546652 6.2066364 7.011697 -17.144814 -2.0268843 -1.7771161 -1.89459 -6.0467477 -2.00459 4.326253 -22.780136 2.8393288 -11.167027 -11.58961 -3.7002134 -21.748022 -7.28024 13.1499 1.6693596 13.779347 -7.8881373 -10.421036 2.798793 -7.676834 -0.4426543 12.126223 16.156326 7.7022147 -10.658782 23.823261 -3.118404 11.334577 -9.216548 -11.836927 -1.6444873 -2.475385 -15.491768 -0.44091815 -4.849952 7.5718193 -1.3799812 18.319845 12.957445 4.5078945 11.023152 8.301454 13.270858 -10.525084 2.1605744 1.5325738 -0.20921488 -4.3802238 -2.0311217 -19.957079 2.5075908 21.652836 7.4329877 1.3441676 0.27004707 0.05538875 2.9621663 -5.815019 -0.3163922 -1.7716744 -9.958529 11.2230015 -2.641497 -1.4367309 -7.10514 13.356192 0.7440751 2.7868779 -14.005964 -5.4779906 -0.7161205 11.795952 4.887457 -2.506634 10.435025 5.949469 21.204792 -9.202406 3.95327 8.334962 7.208201 -0.6859554 1.6536083 -1.9241279 5.547368 0.90583724 7.662781 10.07642 11.231663 7.7992454 -12.727045 -1.321198 -8.146773 8.908076 2.1454241 5.213033 4.9372787 15.004272 -9.125503 10.2255945 -9.72347 -3.1129904 8.241687 -6.0024147 -3.7116144 7.9309316 14.396816 16.585745 20.049644 7.5515094 -16.444231 -3.101406 6.125173 -26.887932 15.970215 19.052681 -2.677022 10.874829 17.293098 -7.598189 -10.2149315 12.163763 18.656002 -2.124031 9.175073 3.974267 24.69912 2.3953207 -13.278451 2.162764 2.498309 8.402368 24.438025 -23.3567 -10.589942 20.25123 -14.978311 3.3905656 8.107386 1.1236138 -13.966783 6.4253135 -7.7095304 7.8781314 16.17251 18.428282 27.583984 -1.9869081 -20.417969 4.1069975 -11.629684 -11.903941 12.196641 0.8571576 20.72805 16.09216 -10.366601 10.629688 8.681298 18.764086 0.46488902 1.18137 -5.38675 -0.19825865 24.621134 13.171413 -20.296051 -20.66204 -2.383438 3.0058188 -11.573547 2.3680599 11.582509 5.0337005 -0.95141727 -2.5912826 9.764477 13.221852 5.9299464 20.85206 -4.312621 1.2348931 0.08482438 5.1002254 1.4701586 11.1527195 7.8071527 2.876355 -9.504082 -1.7445705 6.843314 9.67304 5.2198725 -12.299951 0.31952995 0.8481408 0.83405584 4.6779733 -3.9170604 -2.9700396 4.903579 -13.739087 -2.6004286 3.105113 -12.163221 -2.188737 15.066032 -8.925469 -6.30576 6.6506853 -7.4117513 10.445923 -28.791464 -1.2560301 -11.995595 1.0801605 -8.338386 13.020674 0.9916031 3.993934 -7.296262 -5.057931 0.4213294 0.86621326 20.986914 0.6148142 -11.027305 -0.45450687 -4.316267 -6.2777467 4.383049 -3.3282533 9.241752 6.1547065 4.2660913 -7.663807 -7.798906 8.750669 9.818551 0.08696443 -4.864054 7.0486736 4.562197 -0.011073887 7.2873206 -16.617836 -13.2338295 -3.0579557 -0.6566506 -9.647927 -0.20190361 -6.765986 9.28919 -0.650128 3.7037401 -9.003245 14.655449 -4.3724227 -6.272703 -6.753904 1.0792859 3.1464226 8.072868 20.98918 -6.5993934 -9.699055 13.683907 -4.0130744 -7.297936 -4.190688 -4.0845194 -3.1610975 17.09051 2.785349 0.034261435 -3.7168963 13.722142 10.177693 13.333002 1.8487926 16.546385 -1.93395 5.6354785 -18.339813 7.281929 -2.74594 8.826731 10.08913	6-deoxy-D-glucos-6-yl (2R,3R)-corynomycolate is 6-deoxy-D-glucos-6-yl corynomycolate in which the configurations at the 2- and 3-positions of the corynomycolate moiety are both R.
91666394	7.4743466 12.761918 5.0345297 -14.6917 5.439583 -10.435543 -5.5293274 13.871679 -9.559293 8.926089 13.760108 -14.9561615 3.6376913 -7.3641486 -2.6088245 -9.987049 -1.3506707 11.848801 -20.344015 0.27121314 -12.652423 -9.390543 -1.3667696 -26.762894 -7.882248 15.695328 2.5083714 18.064339 -13.653931 -13.102567 0.9546803 -10.66771 -3.4074714 13.0920105 15.898654 12.597483 -8.214653 29.859322 -5.404533 14.156969 -6.150227 -16.739399 -2.3862636 -6.8794713 -21.197605 0.9003936 -3.4042888 6.2832747 -2.7507055 11.89864 17.30406 7.7416196 13.282142 11.540144 11.424139 -16.005915 3.5038633 -2.703617 -0.45862138 -8.23222 -2.2922702 -21.550175 4.028711 25.207964 12.228133 0.90456563 0.98061585 -4.7505918 9.195088 -3.6295285 0.062258903 -2.1275551 -11.630564 12.544093 -4.701932 2.2537491 -5.070381 12.165438 3.9384863 4.0535464 -14.385364 -5.1134624 0.5191499 13.125489 3.8499582 -1.1296886 8.198922 8.618342 26.290394 -12.924466 4.2734404 13.333545 12.549524 -1.9689541 -0.63796604 -1.849066 6.4620924 -2.4785285 12.326894 15.09478 12.372854 11.129085 -10.828149 -1.8243889 -18.46702 8.865406 3.5729005 0.63571715 7.8122096 20.973118 -11.548054 8.904841 -18.589386 -2.4884217 4.778102 0.40294394 -5.494065 7.008172 11.964734 18.858496 25.278988 6.357797 -15.577476 -1.1741345 9.71486 -32.23861 17.260424 23.247923 2.3554075 17.057178 24.392126 -14.205638 -9.437313 10.788885 16.280106 -5.481485 9.463008 6.0322433 29.236578 1.3216318 -12.437985 1.1924953 -0.37315306 11.233785 24.163902 -32.615974 -8.319883 25.142328 -18.989428 3.3135686 7.844112 0.70267564 -14.951293 5.2230654 -10.976678 8.187966 13.916798 23.960016 31.59 -3.5820317 -22.794516 4.6985517 -14.144912 -15.14554 18.24652 -0.047280516 13.619527 19.296242 -13.7784395 14.962098 9.800098 19.121973 -1.7547553 0.89089864 -5.639514 -2.6771054 30.0136 11.561905 -22.575039 -26.277388 2.789408 3.5956478 -10.471339 2.8238342 15.062543 10.080601 -3.1384737 1.5093421 10.353824 17.356064 4.801289 28.009933 -5.383424 -1.2426583 -2.2025537 2.8439112 3.9413884 13.564315 8.276106 3.1724277 -16.439775 -3.4151661 8.396804 9.86443 3.9900374 -14.35663 1.4423331 0.9123685 1.4427264 4.194903 -8.792226 -2.3728056 10.379319 -18.852669 -0.12949325 -1.5358365 -13.964945 -3.35617 20.425552 -6.46022 -7.2077093 13.451371 -11.675925 10.252438 -37.421055 3.2992501 -10.682644 1.5736246 -12.411898 13.68062 0.4617191 5.947526 -11.8025465 -11.700802 2.7038467 1.2440116 25.07492 -0.7368935 -9.2979355 0.37032294 0.33835647 -4.766078 7.6252894 -7.572501 9.28729 6.5961566 4.668247 -5.2431803 -6.7592316 16.90072 13.783509 -1.5169764 -0.53570884 2.8485708 1.8052299 -5.919302 13.418859 -17.269089 -13.674074 -9.337768 5.0806856 -12.669753 -1.4993511 -10.261024 13.976497 -1.40744 1.9545517 -11.684883 16.472006 -8.726679 -10.360366 -5.7258344 5.326408 2.7591772 5.0141335 23.986118 -8.6187725 -12.444919 14.982094 -6.9679465 -8.707232 -2.545453 -8.570098 -5.0026565 19.720247 7.215593 4.276632 -3.534814 13.633214 9.977057 18.706453 4.4510636 13.006811 -1.3202513 9.523582 -14.49449 8.960021 1.2226353 9.103971 12.00291	N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as icosanoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine.
83279	-2.045737 7.1295133 2.1377985 -2.4045818 0.94008434 -13.93825 -3.12137 1.6628352 3.727909 3.9113612 4.9319835 -4.9424458 -3.4143913 3.5813 3.8820152 -2.199907 1.7782546 -4.368902 -14.012278 7.4657264 -5.5585384 -9.455941 -5.299274 -5.7629147 -4.8160424 0.105719 0.9965055 5.293311 0.039525285 -5.2128053 -0.28238577 -2.4993021 2.9084706 4.584402 6.5557013 3.9155872 -1.5994371 6.9759583 2.0446692 1.4795139 -6.190937 1.9191934 -0.0022009015 -0.56468475 -1.935045 -0.26510257 3.7826824 1.1945288 -2.301513 9.331317 7.986021 -1.8452199 6.027511 3.3642225 6.6942854 -1.4379642 -1.5092367 2.8542411 -4.919811 -0.74276096 2.8873682 -2.4735954 0.8504692 1.5029323 -2.7430565 2.541952 3.2225924 2.2015774 -0.9421291 -2.0960162 0.7809334 1.4648991 -5.3993526 2.8740497 -1.6012284 -5.14309 -9.15117 7.069052 4.502326 2.147181 -4.5107727 -7.2174425 -3.5110273 1.2604635 3.031997 -4.053308 3.537116 0.6968322 6.5849595 -0.52759737 -1.3291966 -1.9388515 -0.15065828 3.653603 -1.425859 -0.5803419 5.533975 -0.24715805 -2.9296336 -1.5254486 3.0888305 -0.7660693 -7.9760838 -1.7559085 2.8314466 1.533232 -1.1091077 -3.1141522 3.7873273 2.780228 -6.8769636 0.6684098 -0.5028193 -0.9784142 8.865109 -6.21249 -2.8518233 2.992345 4.7829037 6.1567636 5.9214334 1.2580348 -7.711324 -5.08544 8.027389 -10.962637 9.800756 6.83954 -6.0544906 4.290511 0.08632243 0.9297354 -10.095269 9.187589 10.529872 4.2588277 1.9200472 -6.759033 10.131379 7.7888517 -2.411372 -0.80592525 0.78129894 5.3141985 15.753698 -6.782878 -3.1501007 10.691615 -6.9888453 1.2034096 7.502456 -1.1517836 -9.569138 1.5149211 0.48485148 2.8877277 10.012188 4.056238 9.155675 -3.9703946 -10.45944 0.09962855 -7.3846664 -1.1592679 5.144299 -2.5822582 16.417505 6.584283 -8.570281 -2.7642026 4.8194633 5.2673264 7.5101357 -3.0340943 2.2247388 -1.7633979 11.831048 8.212363 -5.301845 -0.94866693 -1.6248512 0.7189292 -7.9958777 -0.45264518 1.3692204 -0.1928965 -3.3530717 -1.1646612 0.93455964 -0.17030115 6.788714 2.7232666 0.75294447 0.8596654 -5.1885886 2.3747072 3.087873 0.007981174 0.1876567 0.39568067 -1.7055769 -5.6353073 4.6421137 8.112136 2.2065964 -1.0613561 0.31084988 -0.71759725 2.687491 6.0633464 -0.9057943 2.1721299 -3.1980004 0.46479747 0.19591413 2.9531932 -2.6284218 0.3398901 1.8454353 -3.435448 1.0104091 -2.3156872 -4.174169 2.3472166 -4.212032 -4.7343125 2.2997892 -0.45317054 2.447393 0.0135701075 0.025507344 5.992743 1.6015342 0.18130246 -0.9744595 0.78758067 1.1477537 0.5920478 -5.0678964 -2.3859427 0.27519572 -3.106158 -2.183783 -1.2928898 4.120146 -0.38997293 3.8461022 -2.8444922 -4.6324377 1.90773 1.6876827 6.205982 1.2429378 0.48106444 -1.4764397 1.777217 2.8983872 -9.433853 -1.7357261 -2.907206 -2.177687 -4.656939 -0.13423163 1.0984266 -2.2003758 -2.9209626 1.5532169 4.4303184 6.3435264 1.1709391 2.26706 0.119958445 3.8849134 6.3380632 12.545641 3.871223 2.3968513 -1.4661391 4.6523724 2.2627387 -4.9099975 -4.051491 -1.6424294 2.8145213 6.959167 -5.3575177 0.15552548 -1.8251045 7.17741 0.9903231 6.7280955 -1.2548776 10.534271 -3.5412135 5.1878247 -8.153148 -1.3478512 -1.7499425 5.5890837 3.8538237	2-nitrophenyl N-acetyl-beta-D-glucosaminide is an N-acetyl-beta-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 2-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-beta-D-glucosaminide. It derives from a 2-nitrophenol.
58630935	7.8736935 13.718499 7.195465 -14.776904 1.6523821 -13.8722515 -6.917607 12.00501 -9.355389 9.513937 17.39145 -14.114077 4.825938 -6.000316 -3.2061737 -9.6785555 -1.2229064 13.164745 -19.961226 0.13380629 -12.475913 -7.9108644 -2.001176 -24.264376 -8.20158 13.76909 1.5523077 19.111366 -12.295594 -13.706153 0.38049507 -12.41459 -4.546913 11.923831 18.650396 11.655607 -7.041272 25.977375 -2.7244394 13.995025 -5.29745 -17.59265 -3.0826862 -8.141049 -20.401659 2.9463198 -2.064413 6.5655923 -4.710617 10.527259 19.927925 7.275601 13.812039 11.736138 11.493614 -15.174759 2.3493738 -3.2950447 -3.0388904 -7.034996 -1.7385812 -20.254103 1.9935267 24.841385 8.643657 3.2149377 2.626726 -4.4995303 12.475407 -5.612938 1.4413993 -0.051285774 -12.496126 9.689637 -6.298265 2.828847 -7.7164426 12.5600195 4.420597 6.3695054 -12.9176035 -4.388411 0.53308046 13.526321 3.7476413 -1.5765749 8.03418 9.9562025 22.924885 -11.844076 4.252639 11.230723 12.564051 -3.1623468 -4.339186 -0.7545607 7.146473 -1.7797139 10.973206 11.675894 12.142293 9.093644 -11.4805155 -3.068822 -19.249357 7.0266757 3.7293277 -2.1997423 7.344527 18.753813 -9.753385 5.540055 -18.997171 -2.6813436 4.6154127 2.3989897 -6.5661297 6.2066054 14.840707 16.719982 26.348837 4.129988 -12.09923 -1.6875179 10.986923 -33.873417 19.039095 26.649742 1.7042277 16.243736 23.487701 -12.774914 -10.564681 9.921869 17.02242 -4.534263 9.350273 4.8601017 28.628513 2.6822443 -11.228606 0.32425174 0.8835611 11.394041 24.198101 -31.67512 -6.104904 24.301678 -17.990898 2.1689365 5.2221074 2.257254 -18.42379 2.7529562 -7.1187453 7.475735 12.463423 22.606344 30.733643 -3.492872 -23.822374 6.9979277 -11.469461 -15.731231 16.07988 -2.9799657 13.498826 18.646341 -14.814535 15.880848 10.078734 18.703896 -2.115287 1.2933068 -4.6129885 -2.626517 29.78926 10.209636 -18.977726 -24.537312 4.2106056 4.5894694 -10.430705 2.351756 13.346279 7.833764 -4.6824374 1.6762803 10.926118 16.619612 5.3949323 29.933018 -2.9585896 -3.0427296 -3.1990778 3.5917747 5.591376 12.487587 8.024356 3.8156624 -16.562092 -1.1340995 7.9610643 8.824197 5.047406 -11.304276 3.0169497 -0.20372665 3.1933951 4.630867 -10.046335 -2.0509222 8.807424 -17.443895 0.62798166 -2.518065 -11.033698 -4.877184 21.702164 -5.4315343 -7.001981 14.37316 -12.348874 10.342451 -37.120533 3.6638546 -11.527094 -0.13348952 -13.136293 13.834241 3.1325836 7.9739685 -10.453139 -11.781165 5.25764 0.44319573 25.750334 -2.7975576 -9.953095 -1.1289717 0.338747 -3.5193503 5.5169377 -7.800433 7.3190536 4.9781246 1.7827909 -1.8540261 -7.969593 18.439545 13.862867 -0.7822846 -1.4142486 2.971379 3.949412 -5.0694714 14.058389 -18.411097 -11.025916 -8.024607 6.3181667 -11.575735 -0.12662637 -9.447902 13.297259 0.11329174 2.9453382 -9.712889 17.632006 -8.400538 -10.494422 -4.7082973 5.7564955 4.360818 6.1568527 24.840164 -5.517239 -10.695851 13.005181 -7.753909 -8.416745 -1.0560453 -10.792441 -4.328059 19.282846 8.674979 3.7859592 -6.8405066 13.442032 10.386841 19.965221 5.6531935 13.176524 -4.2854056 9.56768 -12.278622 6.35155 0.99061185 8.710958 10.836758	1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-) is a phosphatidylserine 36:2 that is the conjugate base of 1,2-dioleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-L-serine.
86289440	15.818396 23.421833 7.69158 -2.2552938 2.4606514 -26.520863 4.1237764 17.475512 12.252701 9.427664 17.553783 -5.839533 -10.0611515 10.180264 1.8522542 -10.703972 1.1517498 -0.9471271 -21.905235 14.666823 -23.411098 -19.15346 -20.471478 -4.1208982 -19.896847 4.017525 -0.76279587 10.033031 -7.360628 -7.0831876 -6.576846 -2.5475361 0.3896404 8.286748 21.495457 3.8519497 5.695882 13.840493 -5.7233768 -0.59163576 -18.013468 3.7596157 -7.153884 -11.876381 -11.547499 8.680727 9.851539 -3.9943154 -7.9153347 -3.1822672 28.893854 -8.509349 16.624163 6.5468225 22.890936 -7.0339 -2.1805234 -2.9604588 -21.48288 -8.989089 12.282116 -9.311767 3.8196938 11.8891535 3.5951095 5.7138314 7.3889346 0.6415255 9.853972 -7.370109 1.8110502 8.219024 -21.545921 5.437739 -0.7337297 0.122949615 -25.34211 5.8685327 3.6213179 2.4994934 -4.4258175 -15.711338 -5.7847557 -7.9596677 -3.5860658 -0.87378114 20.026022 12.227453 13.109353 -0.052397333 -3.543925 0.17927301 2.7772808 -4.098202 -15.755342 3.530892 26.351437 -5.319996 12.541235 -0.44167492 18.245087 9.708929 -13.733161 -5.464861 -8.163311 -7.635208 0.6156588 -8.212188 13.669831 14.617677 -20.539347 -5.0807357 -1.9578775 5.198796 22.288895 5.9816866 -3.950885 -10.738119 15.27418 3.1925263 22.23069 -1.6121874 -34.265114 2.4713414 7.5960474 -21.817755 21.834146 17.159845 -0.51903045 15.691094 7.1306067 3.8873107 -15.071195 14.6649475 21.587872 5.396681 24.35536 -4.5887656 18.638002 11.267753 2.852265 -1.8139683 -4.801581 9.846778 24.12778 -14.833185 4.1016984 27.761532 -12.055182 2.6922145 16.222254 8.823622 -21.920507 -12.074232 3.1887906 9.974242 19.806856 19.69518 16.859922 -2.5191076 -9.6398535 10.473793 -21.157347 -2.032106 7.191402 -14.211937 21.789673 3.580813 -26.2001 -0.75824106 16.965858 20.577929 9.21912 -7.7535095 -4.0362654 -7.5883017 21.085783 10.254893 20.715374 -2.2315366 -9.685216 7.7961793 -9.79411 -7.070084 -1.851155 -4.8381615 6.173652 -4.025982 6.038495 -2.058877 4.7249126 19.958376 7.6607003 2.2912793 -12.985032 1.0614918 8.707649 -3.632653 -15.902296 -1.0702517 -18.039572 -9.49717 14.691081 20.537304 13.347466 10.807834 -0.25665542 7.1857557 15.984466 22.044899 -1.6629566 -5.6666794 -9.060378 1.8718226 -10.555657 -1.0289347 1.0250267 5.9370995 20.252213 2.3178144 -11.104121 -9.997643 -4.195181 9.095369 -4.7265983 -19.291965 -1.6790514 -2.5104613 -1.0232675 -2.7995636 -3.7692242 14.166638 0.46590513 0.5606368 0.7929316 -4.972582 19.010471 -13.727069 -3.9982936 -4.438936 7.3785386 2.8228536 1.2663221 -10.751696 20.022116 -1.5037119 -3.2390594 1.7460858 7.308967 -4.712883 3.833666 -1.2433984 3.303146 1.0676979 3.711145 9.893654 -4.073563 -16.85125 -1.825586 3.327302 -0.17024685 -0.3774656 6.2238293 -6.3693504 12.596687 -6.9558516 -2.7285962 0.11288473 5.777323 -6.3398647 0.9606645 12.367358 15.535086 -15.710955 21.312113 10.839487 2.9946003 -25.042679 1.9917107 10.163699 16.793077 -15.885541 -16.586731 -2.5282547 9.842371 -14.833826 4.0916076 -12.57576 -1.2069093 -4.167283 10.995381 -0.8137445 8.722475 -7.964227 5.8298697 -8.47837 -15.206621 9.373766 9.620865 9.371554	1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(13-) is an organophosphate oxoanion obtained by deprotonation of all but one of the phosphate and diphosphate OH groups of 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate. It is a conjugate acid of a 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(14-).
10052832	-3.3864336 9.664769 -6.169668 -7.8286176 3.9832711 -10.193406 -12.585713 3.8583033 -5.9469104 -1.7695076 10.749883 -10.464398 0.1553776 8.196567 3.8781354 -1.6693506 2.7543478 1.1426519 -17.77897 7.925457 -10.328078 -6.1042104 2.1631935 -11.1814 0.9589715 -0.4610538 -1.6805769 9.870882 -1.0659375 -7.043618 -3.2259042 -5.167714 9.764498 8.476357 -1.9068149 10.722848 4.956786 2.79708 2.8042278 1.6229119 -5.736352 0.07185049 2.0224671 -8.828893 -5.183696 -4.9173365 12.653384 -8.97706 -3.093204 6.900131 9.415361 3.7319129 8.8801775 7.168602 2.3614674 3.2008057 -6.8053846 -6.0633807 -9.241955 -0.010844801 -0.6081898 1.0316584 1.9274112 5.459215 -5.5622683 4.8589315 1.953346 5.6840053 -3.5287037 6.4005494 2.3606627 8.012872 -2.8710303 -1.610441 -4.53824 -0.83886826 -4.1257663 7.629134 12.732426 12.933705 2.0013285 -7.357147 1.0809867 -1.0974321 -1.5741322 -2.788248 -0.7010387 1.1728671 11.313487 -1.0578749 -1.9703968 -9.721168 -0.99454963 5.0135393 0.74335396 4.498699 -3.3097317 2.1776779 -13.106944 1.7982712 0.9872634 -5.0112295 -11.500683 -6.5968075 5.380955 -0.2844336 -0.85664696 -3.1602948 1.6198007 2.7660148 -4.7058625 -10.100094 -7.564619 -4.7732086 7.395585 -6.6290255 7.5469613 5.214578 -0.8913516 8.130785 4.1745806 -7.1255126 -9.314313 -3.1058352 11.3447 -6.6735396 9.203239 9.265796 -0.25851345 0.91549313 8.786222 -0.1585232 -14.690855 8.149499 11.60019 5.873631 -3.9262106 -7.615446 6.179455 5.074356 -0.91669786 -2.6248472 -0.6974791 4.948845 13.163222 -14.093542 -4.1467505 5.0075545 -13.147463 0.99268556 13.258919 -6.9111094 -16.248768 2.5073228 -0.69614655 -1.159129 10.018365 -0.8499871 -2.9891386 -11.25669 -1.7950599 -2.3936222 -8.204439 -5.414951 6.8810463 -8.873427 20.540215 6.451085 -6.2952175 -4.6301517 -4.1900697 -1.4598596 12.468111 -3.20051 5.4143114 -7.638736 8.897623 -3.6042647 -9.711588 -2.3127825 12.288184 -0.400004 -8.203756 -2.4015274 9.549334 2.897253 -12.884676 6.0701447 -1.9790769 0.3661726 16.15982 -0.1290367 -1.364279 -5.4615307 -9.776838 -4.6631436 4.625251 -3.6221535 -2.2536001 -4.3950295 2.6492538 -16.705158 4.041668 3.8768547 0.4787721 2.0214045 -0.7066557 -1.7648363 11.381051 2.3673277 -5.5684795 13.165624 6.6973534 3.6005 9.3296385 3.7498837 -7.315726 1.517665 -3.4315174 -2.3528297 6.8430624 -15.249877 -11.403538 -3.3060813 -9.994279 1.387783 9.505486 -10.767572 2.8935757 -4.2452555 6.160562 14.383338 2.495814 -3.5565453 -3.2258918 2.2660773 0.55191207 1.6841652 -0.42029247 5.1449776 1.2405734 -10.487114 -4.143198 3.346144 -2.9621508 -5.3117104 8.049784 1.9011344 -9.849134 1.9577445 4.297706 9.729679 5.8738503 -2.3870115 -10.111578 -2.6428401 10.0245285 -3.4271646 3.534905 -11.107402 -0.13635415 -4.1411405 -7.3397727 7.571956 -10.729048 -1.7210708 -3.2451522 2.2317436 3.5322464 5.792117 3.7807715 -4.0498586 3.9264133 14.492815 18.636683 -10.610262 4.20879 9.46431 -4.395194 -0.45316458 -14.761901 -11.127794 -5.534864 12.245178 4.8899817 -0.1666986 8.218424 -2.2860477 6.125033 -5.506625 4.901893 3.3960063 6.7880254 -8.962809 5.7561116 -3.1514778 4.1183157 5.5804954 0.7556428 4.9137774	N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine is an alanine derivative that is alanine substituted by a 2,6-dichlorobenzoyl group at the N and a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene and a N-acyl-amino acid. It contains a 2,6-dichlorobenzoyl group.
23725423	-1.3816786 7.945654 -1.4176403 -6.498356 1.478061 -8.9838505 -6.4042525 6.3315277 -6.8640327 3.1504242 9.638771 -9.916517 5.3799243 8.2534895 4.2699428 -5.072379 3.2207778 0.26469547 -13.348079 7.6477423 -8.926507 -5.5635734 -1.9787978 -12.9892645 -2.5441742 0.5438976 4.9963207 11.1589775 -6.033413 -7.1891055 -2.635855 -3.151044 3.2689173 6.5355377 3.820481 9.428946 3.6950648 6.3350463 -0.2786943 4.8086724 -2.4984372 0.95451444 0.48037398 -5.672543 -5.114971 -1.0301342 8.29023 -2.3263218 -1.44935 5.575335 8.309218 2.1380293 1.5235498 5.5886974 -0.52977777 -3.4153945 -0.9813175 -3.183371 -3.8045676 -1.3820405 -1.8701257 -0.18536392 2.2182205 4.6099935 -2.8765063 4.2859306 -0.58629227 2.6549368 -0.51476806 -0.6132133 2.677799 4.441712 -6.886392 -0.014625225 -4.074532 -2.9348006 -7.8284326 7.2193017 7.9851093 11.508612 -1.0160866 -5.768392 0.43275332 3.54408 -1.1579807 -4.0482783 -1.2005734 -1.0525582 9.20345 -3.0103848 -2.7879488 -4.1393275 1.4954076 3.548474 0.468537 1.7914693 0.26056284 -1.5577937 -9.454723 1.9845365 0.12989795 -3.133942 -8.041595 -4.0940075 3.393805 0.91139627 0.7715483 -4.729042 1.6917973 3.184296 -4.450406 -6.609284 -9.464279 -4.675058 7.2677727 -6.4421415 5.1242304 4.457613 0.64607286 10.989407 4.183479 -0.7639831 -7.240707 -3.0440855 9.292157 -10.168648 9.012227 8.0222845 -0.9794541 4.3100004 9.949389 -0.72256434 -11.802931 3.8603303 9.07649 1.4831538 -4.107999 -6.929674 9.933319 8.576359 -3.4696147 -0.49135602 0.3869948 7.036393 13.208276 -13.007799 -3.6742172 5.0836315 -8.71572 3.0081367 8.168143 -4.2342095 -15.8756075 3.1584191 -1.585664 -1.8644235 6.372452 2.5113664 5.352114 -10.547779 -5.6494493 1.1965897 -3.830917 -7.2092266 9.001077 -4.1223035 11.977925 7.3740215 -4.44415 -2.9124053 -3.1591525 3.161436 6.9969897 -0.6387778 1.937337 -3.9780233 10.127889 2.9173772 -9.602693 -4.933104 11.372535 -4.127417 -8.347272 -0.19344063 6.97537 0.15858433 -8.536083 2.1746213 -0.74376273 1.0701817 12.251947 2.9834259 0.35445696 -4.500312 -4.5605536 1.195118 6.2506533 -0.11085192 1.1504704 -2.169153 -1.4771354 -9.85371 3.4417953 4.617546 -1.5537298 0.2855245 2.353736 -2.2066467 9.913235 3.1082423 -1.1455278 8.922495 4.6540937 -0.3228988 7.6892533 1.4233494 -5.3197064 1.2638916 0.31103307 -3.3999891 1.0788172 -4.9478674 -10.4625 -0.3512863 -11.598724 2.337161 5.217728 -0.814666 -0.1854329 -1.6663178 0.6873926 10.520565 -1.0402998 -4.7409763 -1.731889 -1.3655884 -0.122544095 -0.9644097 0.17804384 -0.5436413 1.9404172 -3.689953 -1.4346759 -1.5194161 1.9096999 -2.898569 2.2952735 -0.27645752 -5.41978 5.343213 6.2832823 7.11959 2.9994779 1.3976862 -7.2865887 -2.4230576 7.9000897 -7.0810127 0.626064 -7.109494 1.5167779 -6.9905086 -8.8237095 2.0372894 -8.229892 2.704766 3.576575 1.7634034 4.5538697 1.5153412 1.7803082 -1.6861113 2.464205 9.388669 10.277813 -4.006534 3.1498682 6.0119867 1.7315321 -1.390938 -10.599685 -6.529394 -5.4340262 7.627014 7.534179 -3.0042546 5.092014 0.8841807 7.7653294 -0.45163065 5.281142 0.365446 8.200842 -4.8462667 0.9626636 -6.3496704 0.81056094 0.9907729 3.7130742 5.2960668	Panobinostat lactate is a lactate salt having panobinostat(1+) as the counterion. A histone deacetylase inhibitor used in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an angiogenesis modulating agent. It is a lactate salt and an organoammonium salt. It contains a panobinostat(1+).
50909811	-6.463545 9.885076 4.6466613 -1.5712466 0.42598 -31.067781 4.3878956 -1.9226074 18.76011 7.39223 -0.6018348 -6.9644213 -15.976296 10.466816 8.498302 -3.1050365 9.493296 -15.080324 -38.149 17.509153 -9.9845495 -26.289116 -17.645365 -7.004609 -13.687632 3.5743735 3.9876554 10.280971 3.1252556 -10.760097 4.6531806 -3.418166 4.0617714 14.28234 27.208418 0.48986793 -8.496264 16.393738 3.277177 0.52829754 -16.701145 7.430559 -3.2074504 0.80618 -4.8686633 -1.56983 -1.8212636 10.822623 -1.0021949 34.14468 11.700446 -5.265854 16.914885 1.9536119 25.875767 0.87172705 -6.7539926 17.111427 -6.024548 -2.7758703 7.6739025 -11.07505 2.5163503 8.860531 -10.940836 1.0059371 8.274841 7.287603 -0.64570624 -12.102823 0.95957893 6.7909913 -20.055168 6.7829943 -0.59319854 -11.342425 -29.152706 17.087736 0.24560201 4.93836 -18.42637 -11.083932 -9.129929 5.8243527 9.807637 -5.1476774 13.425949 2.763012 13.076533 -5.0589833 -3.6337411 0.49696532 -0.7446748 7.0542016 -4.3350964 -6.374172 13.691585 4.540176 1.684741 -6.7631774 16.416456 -3.078452 -21.651945 -0.8180364 15.536473 6.4782486 -3.8088658 0.64655143 1.5595883 9.272617 -13.36584 9.874912 4.881831 -2.492953 22.978271 -15.9146385 -5.198134 9.836458 16.11402 12.511413 13.824788 5.7248607 -16.085087 -6.339834 11.585005 -31.397726 28.046938 12.810912 -20.889229 13.3883 0.0065720715 7.3697524 -22.421833 28.349442 33.435356 6.639329 6.8897624 -6.186462 26.194178 22.907612 -12.554721 -1.3110111 4.462684 7.0506425 33.74588 -12.191834 -12.160295 26.204481 -20.997484 2.3467484 12.428964 6.8620048 -15.701507 7.8010454 0.36489522 6.7474174 29.535553 14.983444 31.722193 -8.333869 -30.104 2.326933 -14.197226 -0.6257483 8.986311 -4.057847 43.413 13.963783 -19.501026 -0.623227 13.683191 19.446672 12.168715 -1.3994799 -5.525259 -0.20027758 20.541151 21.558273 -5.6209803 -4.2116385 -17.274681 3.1681538 -16.010408 0.67859536 0.7590005 -6.460124 2.5399466 -11.401854 5.963511 -0.9383421 10.796548 8.628871 5.1050906 10.360199 2.6820693 9.796541 3.3096907 1.5218109 4.0689955 3.9105573 1.0116298 -2.668863 8.746681 22.492588 7.4823074 -0.83604485 -2.8669963 1.6574928 -0.47932374 11.783831 3.1413004 -4.803851 -11.389015 -6.1546693 -8.214787 13.940539 -2.6942375 0.40717393 6.407146 -8.440783 -3.0720763 -0.31432876 -1.6858622 14.988772 -7.0328765 -14.798122 -15.354259 5.8013177 6.592248 8.447843 -0.43333876 4.096897 3.4741158 1.7012293 -3.9407651 2.501959 15.553263 -1.8547372 -22.52417 -10.50507 -4.8372674 -0.71669436 -1.466239 -4.6191244 13.1161 3.8482623 3.80428 -11.09943 -4.4754276 -5.1788235 6.3764334 5.468545 -10.243543 10.873744 9.279454 13.128732 1.000207 -22.436169 -8.982709 7.2775936 -11.722612 -9.047905 2.4773178 -2.7908874 2.8917332 -5.0065017 10.617571 9.62923 17.407316 -3.597841 1.8852723 -1.2792562 2.7054367 2.1312606 23.216887 20.284798 -3.758998 -10.136536 11.647297 11.038399 -1.7377019 -3.888414 5.189356 2.3458703 14.981193 -14.221172 -9.586931 -6.3474493 19.768288 5.4405537 8.648644 -10.998991 27.56997 -4.093241 5.4125423 -25.237759 -4.623622 -6.3489943 12.732215 5.8513165	Beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-D-GlcpNAc is a branched amino tetrasaccharide consisting of N-acetyl-glucosamine at the reducing end with an alpha-fucosyl-(1->2)-alpha-fucosyl group attached at the 3-position and an N-acetyl-beta-glucosaminyl residue attached at the 4-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
24570	-0.07552471 0.9113939 -1.3802892 0.52447945 -1.8500941 1.4826726 0.01035592 -0.7491019 -0.7509193 -0.8936085 1.8486869 0.1152777 0.7937211 -0.85160935 0.6839014 0.00065264106 -0.07522215 -0.8524006 -2.4469118 1.9979807 -1.7637547 -0.49282265 -0.12234298 -0.19148806 -1.7195098 0.25223133 -1.4045789 0.9081646 1.5850675 -1.854511 -1.7033236 -0.6969173 1.8910118 2.0513656 1.0130359 0.4702549 0.99107134 -0.47480497 2.203002 -0.50794923 -1.2521992 -1.3554182 1.0508225 -1.3353728 -0.70729065 -0.35285145 1.4774525 -2.1954339 -1.3647237 -0.5510639 0.9958985 0.1483372 1.1061159 0.54778165 1.6978196 2.5489895 -1.5276446 -1.034075 -0.79017276 0.31950057 0.2781883 0.5600437 0.36444882 1.7427802 -1.3361492 1.4839547 0.8909253 0.4289303 -0.2721799 0.17671683 -0.09978732 2.580979 -0.321342 -1.0364165 -0.61938804 0.79008853 0.5483592 1.0559982 0.6535334 1.2125412 0.122586 -0.34653142 0.80573875 0.6752468 0.09436784 -1.3227313 -0.13232315 -0.386615 1.9211911 -0.057064954 0.493401 -1.3798174 0.30309787 0.34228742 -0.5376293 1.4416223 0.10719511 -0.25983742 -1.2837414 0.026466839 1.9885465 -0.16642368 -0.70654374 -0.7468133 0.55735075 -0.09976165 0.7897807 0.6707976 -0.56396425 1.3182119 0.019182455 -0.32103586 -0.18606168 -0.6206251 -1.3860369 0.9927355 0.00064490736 0.09296037 -0.30744752 -0.09441656 -0.7556628 -1.7260278 -0.61957335 0.2086491 -0.93205893 -0.32381406 -0.162377 0.3755043 0.51420116 0.05244329 1.1492178 -2.0707207 -2.128502 1.7879064 1.1472719 0.32794547 1.1346425 -0.68926775 1.2729864 -0.63594544 1.1906986 1.6584184 0.23641807 -0.20443761 1.1119736 -1.5814918 -1.8509413 1.6180104 0.23550281 -0.593125 0.071570255 -0.45187852 -0.015315004 0.08501344 0.28097773 0.82070637 1.6499251 -0.12569742 -2.2337773 -0.63896555 0.5497126 -0.4394299 -0.9566407 1.3997627 -0.41304326 -2.1595995 3.1169205 1.1917741 -1.2448099 0.780223 -1.2021445 -0.3873372 0.35834444 -0.21958168 1.1956018 -1.2765188 0.4440262 -1.6791688 -0.08144477 -0.3116845 0.3165641 0.68239504 -0.4786971 -0.57156026 -0.14853919 1.5733948 -2.2089036 1.4387875 -0.23025379 -0.30113268 1.6375909 1.6977587 0.42819634 -0.59001213 0.30551744 0.018943246 1.710911 -1.1470948 0.42656964 -0.14073983 0.9513743 -1.0512009 1.9750612 0.32257724 0.49280813 -0.34417635 -0.9506226 -0.85794723 -0.5794543 -0.08556256 -1.1064473 1.5483673 1.772411 -0.21470182 2.5523715 -0.13464208 -1.2745436 1.035357 -0.068082556 2.5514965 2.4989953 -2.420954 0.18666735 -0.3793255 -0.50013673 0.12712803 -0.13712828 -2.920158 1.2311931 0.18544698 2.0349233 1.4132622 1.0807972 0.81572264 0.66755426 -0.007971324 0.03745617 1.0713037 -0.34818995 1.565335 -0.19105932 -2.5311022 -0.3022607 1.7084781 -2.4519396 -0.82984537 1.6149279 -0.33032393 -2.7546523 -1.5509593 -0.3814323 0.008016154 2.311819 0.30526918 -0.097461425 0.110874996 0.26965344 0.6568525 0.08838302 -0.74141955 -0.5864525 1.3508973 -0.4839391 0.64257187 -0.5922436 -1.5359446 0.15757167 -0.63916135 1.2364037 0.17281862 -1.0484114 -0.48646387 0.31464297 1.1560402 1.6121569 -2.4630706 0.55067164 1.3546503 -0.43820462 -1.2349291 -0.91626054 -1.1266962 -1.1084776 1.0141087 0.98535705 0.03962639 -0.858626 0.40558422 -0.51260656 0.0023406 0.46050578 0.38838303 -0.6584754 -1.5013641 2.2021153 1.4549266 0.52567524 1.8050301 -0.24468866 -0.65588635	Arsenic trichloride is a arsenic molecular entity that consists of a single arsenic atom bearing three chloro substituents. It has a role as a genotoxin. It is an arsenic molecular entity and a pnictogen halide.
443052	5.0300612 14.398998 -0.5488072 0.41036892 3.160587 -15.06427 0.23579773 9.313855 8.58642 6.1681476 6.5727015 -7.841829 -3.1368086 11.31291 2.1752472 -2.142354 6.1684566 0.4112871 -20.723963 11.146898 -7.5767717 -10.650879 -12.439594 -3.8940108 -9.798169 1.1711488 -1.9410597 9.7075205 -2.6031718 -5.989698 -0.27678508 2.4904134 3.735708 6.620673 12.892397 2.2071276 2.3206387 7.801506 -1.6383829 -5.3892293 -7.028613 5.5478086 -1.7918121 -5.090444 -9.949552 1.3161514 4.6858344 0.35579368 0.58878946 3.2513134 10.499994 -4.31877 6.093231 5.3905067 8.91308 -3.638912 -3.234647 -2.123539 -8.526996 -7.3128843 2.9267654 -4.514378 6.232127 10.323544 -3.8477724 -0.2877159 0.65657175 1.9700041 4.299906 0.73694 1.7858654 4.713694 -12.950279 5.4385257 1.4435941 0.59982294 -11.567801 9.902004 3.4803686 3.253521 -2.5268912 -6.8279324 0.18070856 1.7368088 -3.1297612 -1.1178066 11.346019 2.7059197 9.854982 -6.8015685 -2.7300975 -1.9315693 3.7364528 -0.89440626 -5.6152463 0.77998894 9.895954 -2.660922 4.1417565 -1.6538738 6.832517 3.1585677 -12.035393 -2.4568048 2.340971 -0.88669574 3.3083267 -1.4155788 4.196075 10.255389 -8.977349 -2.3737133 -1.4719545 -1.5627851 12.775002 -3.6384444 -1.5067105 -1.0113091 8.76142 5.376444 9.510978 0.42281508 -19.31837 0.95142674 6.5642366 -11.410159 15.602658 8.832156 -3.4590437 11.387181 5.130839 4.394674 -13.422513 10.803495 19.940487 0.94614923 11.592322 1.490194 13.210192 11.49072 0.01626432 -1.3309026 -0.49014238 6.9877663 16.38406 -8.30236 -4.5134716 17.467838 -13.518628 3.8862696 12.09293 1.9183933 -18.394995 -1.0138156 -3.422872 6.711749 15.103839 13.101362 11.6028185 -6.368103 -7.6686273 -1.1716175 -17.448456 -2.5248587 2.6496496 -8.019848 21.121647 4.3996997 -8.140339 -3.2856495 6.7999077 5.7634954 10.54028 -4.9944854 -1.7281593 -3.0234866 14.377832 5.389276 5.687904 4.3265634 -4.185236 -0.46872067 -3.9667954 -2.3268619 7.830732 -0.9520906 3.3648796 -4.3791847 1.4212078 -3.9148476 8.432166 6.1343417 3.0137076 -1.4963145 -3.8982105 7.5599217 2.1797163 -4.3490143 -5.387048 0.09273379 -4.539261 -6.4981365 8.336698 8.974687 6.8808236 3.5626795 -0.3232631 -3.7066567 7.1978393 9.2641325 3.6299586 3.2937467 -3.0236335 4.037944 -2.3957217 5.215887 -0.045619503 6.6254354 6.9713416 -3.7200255 -5.232514 -9.853057 -3.3868604 5.9658823 -6.494717 -9.173007 -4.97465 -1.7275202 1.9663187 -3.7354033 1.3993781 6.3650904 -0.17446956 1.5637997 -4.67491 -0.86691856 9.793557 -3.0601842 -3.622942 -4.856321 1.3042905 -4.357442 -3.3583584 -1.6478633 7.7070446 -2.1777554 -0.8137777 -3.6864896 1.2030916 -1.6833206 4.6260314 4.223585 2.2567315 1.4750189 1.7781413 6.5879765 -0.6918907 -14.032518 -4.1795206 -0.38420254 -4.1572733 -3.6981723 -2.5592291 1.0797129 2.9826148 -4.685197 3.8146636 0.08629551 0.74900365 -1.4380646 0.88295716 5.9466004 5.83262 -7.157703 14.351519 6.924304 1.0664349 -11.252047 -0.6385145 2.659588 4.959256 -7.6269846 -5.7289405 0.078035995 4.1578474 -11.935602 0.28106898 -4.4371405 4.0963755 -2.619258 1.4645932 -7.416644 10.7072525 -4.332744 1.2766327 -8.617877 -4.371677 3.685617 3.2708213 5.9833045	2'-deoxy-5-hydroxymethyl-CTP is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that is 2'deoxycytidine-5'-triphosphate substituted by a hydroxymethyl group at position 5. It derives from a CTP.
90658929	-0.8952974 4.766932 0.3586261 -3.4335914 -2.2752154 -11.401528 -6.3878145 0.6420651 -2.3486185 3.8002212 12.085558 -9.158245 2.5280485 9.781827 6.3663235 -1.5169735 4.234966 0.43344533 -11.490676 7.6653113 -4.7182817 -5.7077003 -0.34127343 -8.984616 -2.722433 1.660742 2.2869463 12.872906 -2.6804388 -3.4469836 1.0752769 -4.6293926 4.6933594 6.5189795 4.128229 3.6397731 2.3597646 3.5380871 1.5853863 1.0790851 -3.0186396 3.2802572 -0.0045691803 -6.914888 4.025676 -5.9138994 6.8474894 -6.9868765 0.8812766 3.945503 9.325851 -2.3131135 4.164531 4.7993875 1.8344277 2.3419285 -5.849396 -2.2114134 -3.5158982 -1.6190956 -2.8677685 -0.87476325 -5.215806 4.700041 0.17615244 -2.4439304 3.2041523 1.9894395 2.968062 0.25591302 4.071733 1.2217184 -3.3585117 -0.019706104 -3.8584359 -5.3039412 -11.709714 10.734508 8.398735 8.011533 -0.10267395 -6.6612725 -1.1792314 -0.3775584 2.402402 -3.314451 -6.1563764 -3.0178068 9.925692 -2.4995708 -2.2496498 -4.6751466 0.42359662 1.5572847 0.00030219555 1.3075958 3.744674 -0.008694328 -4.282476 -1.2408701 2.7586887 -9.696868 -7.9268966 -2.4262776 2.4828963 3.2668283 -0.9540685 -9.700148 3.9679387 1.3917994 -3.8225415 -1.8888592 -5.5560775 -2.9037492 9.852055 -3.7588296 1.4771086 0.30554372 3.3119507 5.7933345 7.550481 -2.2522264 -2.7518525 -2.7405012 9.101075 -11.738912 8.998731 6.727119 -5.5148854 2.8933687 2.4936814 -0.08601414 -10.833669 2.0321064 10.525464 7.0142407 0.17265683 -3.8986654 6.298667 8.50376 -2.7577708 -0.8828237 -1.345455 4.8851604 10.746398 -10.964677 -2.042238 2.1273892 -4.880915 1.8438897 5.911436 -1.9390525 -13.883464 1.860922 -0.62795824 3.345904 6.838064 0.08927382 2.892526 -8.244112 -8.49675 1.8936856 -0.42676133 -3.9583118 9.174711 -4.7443366 10.784606 8.4500265 -6.348205 -3.8385458 -0.022844031 4.0079694 6.0239477 -0.51030576 2.157576 -2.5795496 4.2585273 4.4896793 -2.979544 1.0429218 5.5994086 -1.0051475 -10.36501 -4.6287246 2.9847941 -4.2245984 -7.875705 1.7076325 0.22114238 2.5077307 4.589213 0.12539347 2.9230258 1.3232694 -6.0133224 1.0926229 7.1056433 -3.7374163 0.7770153 -0.35547602 1.9653754 -5.503562 3.6543036 6.4969134 -0.17163293 -1.261811 -0.45783257 -1.8933947 6.2434998 3.6965125 -3.4461384 4.5034437 1.4895602 -4.1719766 5.789806 0.8098284 -1.7783775 0.8744868 0.6308833 -1.9389162 5.608607 -7.1275864 -8.629433 1.2252265 -7.26051 -2.7385511 5.7588606 -1.1824565 -0.4769943 -2.9430614 5.0351605 11.399987 1.1164354 -3.1530504 -2.03057 -0.64044714 -1.9607793 -0.9470693 -1.9274871 -2.7936382 1.0647335 -5.8460608 -4.9546824 -0.95684445 2.134284 -1.4850913 2.0541868 1.3285546 -3.838427 0.63223946 2.8059845 7.828352 2.902719 1.7299216 -3.3871424 -0.1540885 4.2722344 -7.4280405 0.48302993 -5.6222343 -0.98071384 -7.002888 -4.53674 1.9056756 -8.591709 1.675778 -0.7880685 1.541481 1.876269 3.508427 1.7077328 -4.4922876 4.0323057 10.886496 8.108174 -2.424566 6.471776 6.0624666 1.5009677 -0.21135113 -12.617118 -4.249281 -7.3978524 6.3133674 7.08287 -5.0799847 3.8866699 -1.6146237 7.088188 1.1626829 3.2648923 1.589827 8.091185 -2.5253854 2.1590097 -6.1093264 0.26124772 -3.384177 4.1815567 7.1290183	(-)-DCA-CC(2-) is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (-)-DCA-CC; major species at pH 7.3. It is a conjugate base of a (-)-DCA-CC. It is an enantiomer of a (+)-DCA-CC(2-).
146026604	0.5872367 7.9355907 -1.5620184 -4.1218195 1.7732387 -7.0554743 -8.560345 5.222149 0.8446681 6.614823 5.1187043 -10.220599 -1.427161 9.081108 3.3696456 -2.6719337 1.5682958 -1.8961906 -13.333585 4.10674 -7.545768 -4.8992524 -8.798351 -4.406583 -5.5140247 1.0589374 -0.40160912 7.1517043 0.036279142 -6.1029763 3.1772122 0.36917537 0.63438964 5.7235136 8.746042 1.9806867 -0.26085475 4.637604 2.2144642 -3.4112785 -2.0299537 0.32004482 -0.331652 -1.9457096 -5.22302 -1.8980073 3.6228664 0.19919996 1.8811203 6.4936247 6.183025 -2.0192177 5.2531056 2.9263587 2.5805829 -1.3463812 1.0487734 -2.5279546 -4.3750896 -5.0995917 1.0653149 -3.976818 3.3547027 4.0801663 -4.100039 -1.3270135 1.1341498 4.068193 -1.073847 1.2734208 -0.68591964 3.020223 -8.686996 -1.1339369 -2.1811671 1.0850098 -3.332397 6.222343 3.7911758 5.0117683 -2.5366673 -1.9725609 1.7591264 5.503897 0.61027145 -1.8506725 4.1256204 0.4897072 7.3836126 -6.678993 -2.0903177 -2.6104984 1.6509777 -1.0856385 -1.1920223 1.4876944 -1.1803689 0.5537224 -2.9227076 0.18902555 -0.2092567 -2.0671086 -6.4771976 0.58598316 4.5069184 -0.75688595 2.1812363 -0.44580412 -1.3760036 6.032786 -5.2221117 -2.9102097 -4.030188 -2.9766936 8.499594 -4.149079 2.5654802 3.7495635 6.3961425 6.7833147 6.1576033 -1.5070275 -9.621854 0.72141457 6.5909896 -6.7374516 14.565197 4.8276353 -2.8899777 5.5913553 6.478076 1.6589999 -8.943355 6.83741 10.246541 1.1326687 0.17898078 0.6289478 8.871571 7.6478653 -1.0226102 -3.5539207 0.7950927 6.547957 6.9535995 -5.358537 -4.94447 8.46862 -10.815781 1.0637243 5.9158316 -1.2578996 -12.777301 1.7822914 -2.5203834 -1.3917778 7.5220366 5.5734906 5.660798 -5.978256 -2.922796 -2.741089 -9.057648 -5.6498346 2.447527 -6.278993 11.994843 4.7121844 -2.552971 -1.5453851 -1.2474312 -1.9931842 7.105362 -3.3474932 2.8924665 -2.7684567 1.3382556 0.58784014 -0.01337415 -0.08371836 1.8064537 -0.3939371 1.6419477 -1.6190199 8.121476 -1.6859186 -2.4199133 0.8464188 -0.08163002 -0.23876894 9.036779 -0.21463868 -2.7325103 -2.437867 -2.7465706 0.40241152 -2.3748634 -2.290505 2.1202111 0.445564 4.381038 -4.1453767 2.8316972 5.7102213 0.35877705 2.2171793 2.3807049 -5.317546 6.450167 3.0462253 0.41733956 5.278111 1.5495026 5.8205247 0.6944729 5.917165 1.2867228 4.126954 -2.0202456 -3.7751505 1.1765832 -13.45671 -4.8857694 0.57321346 -7.4650154 -2.7625172 0.8008144 -5.1479897 1.3460526 -1.7691814 -1.584483 4.770143 -0.8911521 -3.3096972 0.37892306 2.2676318 6.3520947 -0.24364394 1.4731838 -2.0628421 -0.7990087 -4.441417 -2.7388227 -0.84524435 1.2603488 -0.52047616 0.3237719 -1.533902 -3.0310917 -1.9869201 4.9205604 3.2418249 4.2611537 1.096991 0.34805083 2.6763291 2.3645532 -8.271633 -1.5166788 -2.8683524 -3.2073758 -2.3107412 -4.6582007 4.733677 -2.6284063 0.39958897 0.75842416 1.1751361 1.1477754 2.6819994 0.51101613 2.0834084 0.8063339 0.15584545 11.166827 -2.758465 5.700389 -1.6491735 -0.27402645 0.12323813 -1.1677599 -3.1016252 0.94466215 2.0267022 4.009754 -3.8371208 -2.0500367 -1.5217036 1.4007478 -3.1507027 1.5945783 -0.12592576 6.933433 -4.87712 -0.8732531 -7.5637197 0.92360026 1.7899003 -3.645319 0.9993748	6-de(cyclopropylamino)-6-(isobutylamino)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an isobutylamino group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
91496	2.9604294 1.7637813 -0.89833003 -2.1566129 -2.7201285 -0.31440148 -3.05645 0.113542326 0.028113186 4.6537375 1.9754277 -0.39506364 -0.46731764 3.98634 0.5212047 -0.3952594 5.6307716 -1.4275136 -3.2076647 1.4907717 -1.2312591 -4.6864104 -5.385046 -0.38775688 -3.995007 0.21871234 1.0248954 6.449231 0.3034901 -2.1761856 0.69752026 0.83621305 -1.3032308 1.2928237 4.648073 -1.1327809 -0.13200471 2.5160177 -1.4235386 -1.2010001 -1.6541315 1.8595691 5.409377 -0.21083355 0.20198236 -1.8309292 0.17966694 -1.1078761 -0.736367 2.2190948 2.5624895 -2.995475 2.7345245 -0.21312392 2.0392437 3.4151142 -1.1127341 3.3793259 -0.49725643 0.18340777 3.4286547 -2.0944781 -1.2252983 6.344948 -1.4452024 -0.09226954 1.0989002 0.49357903 2.5039313 -1.1941218 -1.2657043 1.7983665 -3.302465 -0.22205341 1.8735188 -1.2712523 -2.36227 3.6549342 2.0080767 1.2297521 -3.4199467 -0.027472928 0.7961258 3.2521312 1.3117708 -2.9174385 2.2364154 -2.527513 5.427652 -1.3091049 1.2724233 0.5654198 -1.1683259 1.8352653 -1.8860894 1.4083527 0.022678897 -0.29759 -0.78868634 -1.7495791 2.1759481 -4.5116677 -3.7216194 -0.7743573 2.6502564 2.3051898 -3.4997988 -3.0525346 -1.2446904 3.4246402 -2.1215565 0.9701663 1.2862958 0.6941434 3.004017 -3.498129 -0.70530105 -0.42006978 2.8862555 3.291593 0.35623664 1.3983983 -0.5047296 -0.6257669 2.8921542 -5.8627086 4.004357 1.0020123 -1.8411808 3.5248091 0.78681034 1.5346557 -5.7606635 3.5035415 4.987823 0.5559308 1.3957589 1.796149 4.4792128 3.3099377 -2.1818037 -1.1510832 -0.30414993 2.913624 0.23672518 -3.8262665 -1.8703723 2.4844937 -3.9744768 -0.052021652 -2.7740185 0.2458423 -2.6956868 1.8255708 3.076651 -1.8985307 2.0043292 3.6880808 2.9229383 -1.8427346 -3.5731213 0.39233616 -2.1606886 -2.9751644 -4.674065 0.033727445 3.4740086 2.309116 -3.2893932 -0.8228843 -0.23715578 1.1643358 0.18624589 0.7684351 -1.9979824 -1.1961524 0.9919438 4.0088277 0.20236646 1.2527628 -0.666713 1.8792673 -2.3900414 0.33728352 2.1216104 0.21875732 -3.2043288 0.04200302 1.4384063 0.657017 2.8545578 2.2561817 1.1082298 -1.8649416 1.4903768 0.18682015 3.3397384 0.07423957 1.8036741 2.495928 0.7813973 0.48584798 1.5175225 3.7305613 0.6125821 0.4964073 2.243977 -0.59786236 0.82140553 2.6372206 0.74266523 -0.14907733 -2.682014 -3.1549604 0.82026654 1.2008926 0.74039197 -1.9760746 0.4055434 0.89364773 1.9348301 -0.50056994 -1.6239545 0.9304593 -1.6851898 -1.716271 -1.4995354 1.5902039 0.09823498 2.9545028 -0.2091879 -0.7425599 2.8858948 -1.379504 1.6910132 1.6416967 1.1780149 0.6899017 -1.4743093 -4.219158 -0.4018928 0.2167689 -2.4315205 -0.28641093 -2.2338102 -1.3600644 -0.51346856 1.2523811 -1.9551507 -2.671785 0.96846944 0.94295913 -0.06946836 0.78021526 0.85468334 2.8228426 2.3572798 -2.2834506 0.5349101 0.25238246 -3.2458055 0.40488487 -1.6582507 -1.0930008 -3.2450285 -1.3182955 0.11844165 -0.5832735 2.27085 -0.12299458 -2.0696533 -0.628605 -0.8907334 2.2969325 3.310608 -1.9782553 -0.90895116 0.16486184 -1.8656608 -1.566369 -5.4202323 -1.1105549 -0.79290164 1.3384649 -0.60116976 -4.6154428 -5.501576 -0.92134976 4.0446377 1.961049 1.7772245 -1.80732 6.2231855 1.3640095 -2.4824371 -6.342538 1.2643889 -0.6871943 0.6686172 2.873153	Limonene 1,2-epoxide is an epoxide resulting from the formal epoxidation of the cyclic double bond of limonene. It has a role as a plant metabolite. It is a limonene monoterpenoid and an epoxide.
91857860	-6.6491065 13.7857 7.6246557 -1.5806625 1.0954952 -40.204906 5.0548177 -1.4705794 24.330166 9.222525 -0.8589283 -9.833601 -19.931372 13.2725315 10.75131 -5.4541755 11.331157 -18.444376 -48.430965 22.878668 -12.055353 -31.311316 -22.805265 -9.795499 -17.855844 4.468299 5.3040547 12.715074 3.4308732 -12.52973 5.358585 -4.0894885 5.8428397 17.989168 34.52709 0.13642514 -10.844269 20.887972 4.7606397 0.34346044 -22.047174 8.596901 -4.1249676 1.8846905 -6.1412005 -0.50810426 -2.1964333 14.639994 -1.9229002 43.15196 14.699845 -6.601711 21.036465 3.0470545 31.736473 0.47531426 -8.286308 20.642939 -7.8434877 -4.433947 9.234781 -14.6778345 2.4708667 11.184444 -13.066186 0.23345685 9.600799 8.64689 -1.4394273 -15.450921 1.3780361 9.251206 -22.341736 8.80211 -0.26299232 -14.0366745 -35.570225 22.491045 -1.0527205 5.242909 -20.427996 -14.481801 -11.382967 6.4159236 11.852048 -5.222174 18.15851 4.934658 16.458572 -6.7443414 -3.1108599 -0.049085293 -1.0191386 7.7525005 -4.3279386 -9.726675 17.40267 6.1352587 0.78219455 -7.871675 20.217218 -2.3692517 -27.99586 -1.0726669 18.92291 8.467081 -3.3552916 2.386201 3.097672 10.713764 -15.728004 12.889458 7.604897 -3.9335515 29.624723 -19.89114 -8.217058 11.357221 20.785961 16.52595 18.689611 7.255621 -22.578138 -7.599119 14.076594 -39.853912 33.93995 16.327253 -25.661173 16.640589 -0.027645465 8.989419 -26.427551 34.818954 42.938427 9.047664 9.941489 -7.455598 32.409294 28.360626 -16.945452 -0.7976597 7.2326107 9.163485 44.42794 -15.637905 -15.755954 33.304653 -26.300104 4.1077046 17.28705 8.739907 -19.759094 8.736035 0.26086706 10.690556 37.68712 20.246698 40.46884 -9.345961 -37.8742 2.2032301 -18.123274 -1.0421821 11.974853 -5.3523593 56.5149 16.301888 -23.387909 -0.39631653 16.54483 23.48866 16.548553 -3.9298089 -6.895327 0.6050014 26.560932 26.544357 -6.6467495 -4.6609883 -22.008734 4.619781 -20.056295 0.68043864 1.7543051 -7.872583 5.303395 -15.996405 7.510135 -1.6644864 13.563231 10.883194 5.468863 13.766563 2.1494744 14.323459 3.8713953 1.9724783 4.6653185 5.033552 1.8416052 -3.2829463 11.214911 28.007782 10.496201 -1.7858921 -4.451981 1.6903436 -0.8459704 16.139896 4.0594 -5.6659856 -15.2623625 -8.152087 -10.633333 17.326292 -4.2684693 0.45817703 9.437685 -11.936216 -4.549184 -1.3191702 -1.6412675 19.54963 -8.657173 -19.427935 -19.665213 6.9569564 8.992062 10.520372 -0.18269794 5.2509904 5.1626096 2.850993 -4.931425 3.0223062 21.339268 -2.0660212 -28.674776 -12.850875 -6.4012074 -2.0142896 -1.1562743 -5.5032015 16.971687 5.1337447 3.8378575 -14.360367 -5.635022 -4.916365 7.4638505 6.8433366 -13.285784 12.220233 12.916808 16.838434 0.49751693 -29.577702 -12.660639 8.252193 -14.698463 -12.9969015 4.709912 -3.0023603 4.0312247 -7.938129 14.119365 11.951346 21.31051 -4.6029415 2.3987567 0.27201596 2.859049 2.3234107 30.829811 27.804115 -3.827149 -13.643512 14.997555 13.679927 -0.1495927 -5.542708 5.337643 1.4464393 20.011005 -18.410559 -12.104473 -8.047878 25.117266 7.018658 10.653305 -12.755215 35.31621 -3.852803 8.4998865 -31.160019 -5.4051914 -7.8044086 16.955606 7.7384653	Alpha-L-Fucp-(1->4)-[alpha-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino pentasaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose, and 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by (1->4), (1->3), and (1->4) glycosidic bonds and in which the hydroxy group at position 3 of the non-terminal 2-acetamido-2-deoxy-beta-D-glucopyranose moiety has been to the corresponding alpha-D-galactopyranoside. It is an amino pentasaccharide, a member of acetamides and an alpha-D-galactoside.
10255275	-0.8828368 4.687417 -2.1997223 -1.9980884 -6.9001064 -6.167914 -7.273294 -0.3395362 1.09207 6.1250544 15.156655 -11.563178 -1.1055717 18.446999 8.742942 -3.5010273 12.334203 -0.21692954 -17.341148 6.5260897 -3.1535165 -12.239326 -3.1989272 -0.029600535 -3.9328058 -0.1494893 -4.3756046 14.87092 -2.1204016 -8.334528 1.4739459 -3.0738502 3.0695524 8.497038 6.251887 5.003902 -1.1548858 5.922887 -1.272381 -5.0976725 -2.4901242 6.5840535 7.519559 -13.14005 1.3352267 -5.2720537 6.507697 -5.5699778 1.3415219 5.452064 9.389549 -6.6411386 5.669508 4.931197 -1.070414 9.9122505 -6.895719 -0.3261873 -4.64686 -2.2463937 4.2307034 -5.0482802 -6.560727 11.998335 -2.652548 -4.7895184 5.2151694 5.8148007 -0.41130155 1.620974 -2.6836343 -1.7565231 -6.226537 0.8515099 2.9748776 -2.7474492 -4.423069 16.961706 8.636296 10.464526 -0.92622066 -5.053753 0.36534977 7.137481 2.599233 -6.28711 -0.6362095 -7.879474 16.51331 -6.2640452 1.4095079 -5.920396 -1.6862972 -1.934952 1.7582232 7.4969764 1.4256907 3.5610888 -6.6245484 -2.2508392 -0.8234956 -14.30531 -8.808746 -2.4624305 7.909849 6.5379386 -0.89234996 -12.481686 -0.39279407 6.861084 -8.895525 1.3968859 -2.2898388 -3.0061162 12.053792 -3.1205564 0.94515574 -4.3778005 3.9803495 9.836164 3.6963701 2.1432955 -5.0824747 -0.2381242 11.972434 -14.016916 9.513839 5.5881195 -5.4025006 8.075588 2.5051723 1.27708 -12.7618475 1.5570421 14.902524 8.14104 1.3407269 1.3033748 7.8041735 12.029009 -4.7209253 -2.7287002 -3.7584252 5.001268 8.245993 -10.428616 -8.6319275 2.2477214 -5.8580656 -2.2530606 2.9016833 -4.6703672 -17.049292 4.2616143 -1.9587891 2.561608 5.4087753 2.0617468 2.9440012 -10.146731 -3.4057608 2.0068288 -4.369611 -4.8793306 3.9640486 -2.2912998 15.392924 7.921317 -9.839295 -5.813699 2.5047143 8.77007 4.296 -2.5552156 0.6394552 -3.0495222 3.5850139 4.5800323 -4.6444535 3.9540374 -0.41914618 1.1482615 -13.468742 -3.4755723 5.7249074 -0.1019633 -14.445678 8.895326 1.3412821 2.4112225 7.3702106 1.0489821 1.871757 -5.121852 1.0713954 -1.7159925 11.102705 -3.3445034 0.2920329 1.0870199 2.9984443 -4.0645914 3.5145426 8.506062 2.2719407 3.2581046 3.2583423 -3.2482688 6.716657 5.09635 -2.6357293 6.0233006 -1.1892532 -7.6098857 8.167973 -0.4971039 -0.63275206 5.878175 -0.50417006 2.6938622 7.3743806 -11.832134 -7.0069203 -3.711522 -6.213909 -5.6169105 7.4297705 -2.9115987 3.6856382 -0.6824467 4.564143 11.605649 4.649844 -6.1675577 -2.1421332 1.1260015 -1.192653 0.40013105 -4.3531837 -11.062722 -1.0318305 -4.9291077 -10.316702 1.931243 -5.5187445 -5.2468734 2.9446099 3.383982 -7.909036 -4.1330953 2.040113 5.5495734 5.497887 1.2686353 -3.5891218 3.246903 4.7019777 -3.3913906 3.3613644 -7.485795 -6.391912 -3.7816315 -9.162576 6.791659 -9.029181 -3.9415402 -0.7568871 -1.4337099 2.149514 1.3270217 5.4770207 -6.3204927 -2.4725137 15.184372 12.643549 -4.2678666 3.4023905 10.660636 0.034003317 -5.2853937 -17.36464 -7.7658453 -8.342952 10.502662 6.1228323 -4.95586 -4.591733 3.1922784 12.811632 5.1102843 4.3261833 -0.4016958 16.010513 -1.596185 -0.3411879 -9.390879 2.8763115 -3.4144862 2.7772822 9.987412	Arisugacin A is an organic heterotetracyclic compound that is 4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione substituted by 3,4-dimethoxyphenyl group at position 9 (the 4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as a metabolite, an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a delta-lactone and an enone.
86289719	1.3642511 2.883436 0.5632204 -5.733702 -0.53670967 -4.7950773 -2.2206216 3.717691 -4.232808 2.81132 4.8048935 -6.9756136 1.5587068 -1.2750647 -0.61955905 -2.283624 -0.28754747 3.096979 -7.9034057 0.74943113 -3.8485818 -3.7308724 -0.22896561 -10.4939375 -3.0649838 5.1504173 1.5828892 8.482714 -4.475214 -4.3870196 0.51869655 -3.3076956 -0.95379585 4.9973974 6.8412905 5.5902467 -3.0871825 9.100658 -2.0465963 5.3815103 -1.2184374 -5.8301916 -1.0762444 -1.7967579 -7.013923 0.53785986 -1.6326374 1.8379524 -0.91179514 4.8054 5.3478246 2.875878 3.536178 3.89336 2.9367094 -4.4096017 0.82841015 0.80763555 1.310425 -3.1424901 -1.0808905 -7.80696 1.2023355 9.478005 2.8043594 0.65717554 0.88732696 0.24146576 2.5074775 -2.858083 1.4448906 0.25657964 -4.4084015 3.3999374 -2.370879 -0.042409748 -2.5068674 5.1585994 2.4221141 2.8051188 -5.605061 -1.2123688 0.33226737 5.8619184 1.8552538 -2.1539197 0.32891828 1.5796239 9.057079 -4.109441 0.9164804 3.0042963 4.6511455 -0.46570626 -0.006185055 -0.2695416 -0.020888358 -0.6376779 1.4491577 5.1727724 4.253923 2.0663466 -4.3875165 -1.6455957 -4.9381585 3.6595807 -0.58250695 1.8962947 2.5638852 5.610075 -3.272066 2.4022322 -7.0899606 -2.2972026 1.17903 -1.4806575 -2.3957276 4.724608 4.271548 7.985494 7.9667425 2.6271214 -3.0302694 -0.23756254 2.6381576 -10.395674 5.768039 8.776307 -2.0938015 3.722688 7.810583 -5.384234 -4.291038 2.4601994 5.0788145 -2.5236778 2.499081 1.4652681 10.78223 0.03814531 -4.3704844 1.0343094 0.0860398 4.0023284 7.5985427 -12.531483 -4.43692 7.282596 -5.568024 0.3285578 0.8391721 -1.4635127 -5.9666643 3.1555147 -2.0475094 2.0980532 3.5625327 7.15239 10.078042 -1.2947187 -7.2262907 2.530089 -2.2505944 -5.6277213 4.9113274 0.6797524 4.6441 7.42104 -2.7456732 4.1446214 1.4704381 7.240203 -0.8336629 0.980322 -2.3884532 -0.617715 9.789491 3.8796647 -8.801163 -8.965057 1.4022008 -0.39772248 -4.913391 0.7749592 5.416971 3.6066968 -2.8877096 0.4261539 3.5805814 6.5301585 2.7011986 9.211221 -1.2387216 -1.3158839 0.49234942 2.2093873 2.894174 4.0112243 4.232708 1.2654018 -4.2206216 0.69755477 2.586668 2.6064818 1.0513657 -5.9977717 1.5004715 -1.2836148 1.5169891 -0.62633765 -2.078933 0.22489828 3.487017 -6.492956 1.4293319 -1.4189652 -4.293489 -1.7888088 6.139604 -2.8705268 -2.3328733 5.0985327 -4.3811617 3.8695831 -12.602545 2.450511 -4.367981 1.4107192 -4.2092795 6.1762414 0.78599566 2.42866 -3.8047223 -3.0665596 0.9506425 -1.3808515 6.9181485 -0.60325223 -4.337179 -0.91909516 -2.1933613 -1.6336511 1.8798529 -1.5905769 2.7547226 2.77368 -0.03952992 -1.7656403 -3.775099 5.1212907 5.2445383 -0.18936405 -1.14647 2.844395 0.46589833 -2.8928635 5.7070937 -5.0087767 -4.294375 -2.5199437 1.0303439 -4.3847947 -1.2471694 -2.720875 2.5901628 1.3637862 3.5967245 -4.343536 5.162764 -3.0109246 -3.3795712 -3.13191 0.20789745 2.4233937 0.88376254 8.189829 -2.5071416 -2.0094883 3.9617639 -3.698197 -5.7119246 1.3377671 -1.5934061 -0.89921474 5.4034643 2.9419494 0.16996072 -0.33795196 4.776478 4.7927895 5.469387 1.0947142 3.8487468 -1.5494738 0.9986278 -5.4838166 3.3928845 -0.0699631 3.415187 3.9111454	(2E,15R)-15-hydroxyhexadec-2-enoic acid is an (omega-1)-hydroxy fatty acid that is (E)-hexadec-2-enoic acid in which the 15-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from an (E)-hexadec-2-enoic acid.
57339260	2.4981163 6.80799 3.789525 -3.5311399 -0.20876189 -7.7717824 -0.5227719 3.4879103 0.49092412 2.5705545 6.6737137 -3.5937333 -1.4393475 -0.95569634 -1.0251626 -2.1550624 -2.3795924 0.7433566 -6.5331783 2.757409 -7.3107667 -5.5829587 -4.7590046 -4.5341916 -3.7650383 2.2898302 1.1009011 2.675943 -1.9841951 -4.622873 -0.6339791 -4.456502 -2.3068984 3.391863 5.5628424 2.8529818 -0.18278962 5.1214805 -0.52305853 2.3557577 -3.6188378 -2.5198612 -1.6931591 -2.918085 -3.8998485 2.2859678 1.819707 1.5564742 -2.2898328 2.6541796 7.6696806 0.4926998 3.6369638 2.1816735 4.6946917 -2.4268975 1.8595345 0.06161599 -4.0137935 -2.3902378 1.3049049 -3.9971366 3.6904066 4.2730827 -1.0629743 0.9969225 3.7182121 -2.0760405 3.0565548 0.24554223 0.44474122 3.5465484 -4.0539837 0.37558734 -3.0378733 0.8611513 -4.6798806 1.8191214 0.30945325 3.7032986 -2.9524107 -3.4073284 -0.45083866 0.6509533 0.92000526 -2.2197847 4.943866 5.849613 4.160287 0.9183444 -0.957129 0.6000947 0.06411994 -0.7842375 -3.718542 2.8448544 3.3326323 -0.7243569 0.6659717 0.557212 4.4330916 2.353236 -3.8358667 -2.699697 -2.6601472 -2.4661589 -0.19406708 -0.6805174 0.7717551 3.3907764 -2.9277427 -3.4891753 -3.4381185 0.39454588 5.715584 0.5329405 -2.0433683 -0.58899754 4.297907 1.540028 5.965679 0.2835111 -7.7768703 -0.89443433 2.0587707 -5.7879424 6.5812535 7.5892777 -0.19872487 2.8509748 4.1444435 0.6264484 -4.8498063 3.486715 5.5814934 0.32418665 2.3482375 -0.21806064 8.8745985 0.58196557 -1.5370994 -1.7275327 0.4400595 4.7983384 8.8056965 -6.2154074 1.5743953 7.7713504 -3.5635495 1.6922785 2.6936386 2.7565637 -6.934907 -1.4484147 0.74750286 1.9918257 5.5907135 6.310325 5.75385 -0.94104284 -5.1825542 1.3126773 -3.407962 -3.758254 3.5089562 -4.701228 7.1024776 1.0009859 -6.103571 3.8088906 2.7688699 5.433262 1.8852715 -3.1954544 -1.2320225 -1.7814127 8.781737 4.1441665 0.38439524 -6.1254334 1.111665 1.1716652 -4.029354 0.47122163 1.789236 -0.1687584 0.2922789 0.7779182 2.894086 2.4211245 3.4523113 8.038521 -0.171362 -0.87762225 -3.6682842 1.5476816 1.4916657 1.1064806 -1.1518098 -0.3518879 -5.3327746 -0.88809294 2.8688974 4.8288174 2.3238857 0.29508427 0.545359 -0.09525941 2.0179825 4.2170043 -0.21433248 -1.7975667 -1.5943744 -0.43042326 -1.9731636 1.3031555 -2.559438 0.8553075 6.504067 -0.73288316 -1.0004702 1.5182462 -1.144827 2.859941 -6.999487 -2.8499389 -2.422767 0.6632395 -2.4919238 2.7157772 -0.04151939 4.7065725 -2.3162174 -2.2089078 3.0050318 -2.2983036 5.6139235 -0.9745543 -2.3675177 -0.5215736 3.2557762 0.15077493 0.45635968 -4.0677276 6.044814 -0.9362303 -2.4816399 1.021312 -1.0954099 2.9504344 3.4112663 2.2932 1.1534375 1.3029873 -0.046002507 -0.22226988 2.0426476 -7.38172 0.31342793 0.3723503 1.8085302 -2.360207 2.692299 -1.9200803 3.8028283 -0.35120764 1.9206848 -0.06172302 5.402032 -3.3268988 -0.5126848 2.419334 1.9416938 -1.0200512 7.6468525 5.2214785 0.8399097 -5.49257 0.0493764 0.29131842 1.3148328 -2.2389166 -4.476422 -0.9272129 6.5271173 -2.2532759 0.102382466 -0.5116275 3.2514095 -0.6118187 6.7376633 0.30126786 4.714917 -4.7265306 1.6529876 -4.5811048 -4.179489 0.97328895 4.3265357 3.4916525	Sn-glycero-3-phosphoserine(1-) is a glycerol 1-phosphoserine(1-) in which the glycero portion has R-configuration and the serine moiety has L-configuration. It is a glycerol 1-phosphoserine(1-) and a sn-glycerophosphodiester(1-). It is a conjugate base of a sn-glycero-3-phosphoserine.
129011077	0.8973 16.221043 -1.5616584 -21.55678 -8.302798 -26.091501 -4.7939653 13.287867 2.4895031 23.713034 17.360836 -17.142569 8.084736 13.965567 13.733645 -19.922974 16.764858 -4.3295784 -51.630478 -3.024703 -4.7922525 -26.785341 -21.893263 -27.44907 -19.108791 -0.8040768 9.34957 46.26099 -12.224782 -21.533813 -2.5284507 -1.4257925 9.483482 14.000958 39.87136 12.127352 -4.1088777 22.172283 2.5833046 -1.0131121 3.5566406 -3.927926 -3.2447863 -19.087 -25.966257 9.551561 0.36023504 10.576808 -4.085958 28.79171 26.774488 -12.582398 30.093077 24.34053 28.746967 -9.55833 -11.327504 0.7693661 -8.344256 -20.750984 16.88184 -22.767048 5.7403975 34.021404 -16.197113 9.890106 10.984726 -6.325133 21.738976 -6.6437798 13.808175 15.796972 -40.29641 11.311113 -7.547197 -2.160556 -32.927883 17.22621 9.823211 -9.773662 -23.807678 -6.5261817 -12.271985 12.807287 8.223397 -1.7567556 13.922508 -2.7238867 25.220327 -10.17567 -4.6401896 8.895577 24.944868 6.4867864 -3.891979 -4.9015427 24.946108 1.4976286 12.296956 -6.5579453 18.947195 0.34615806 -31.198267 -12.054865 -5.9261923 14.238998 -2.8611047 -3.6661537 17.562593 19.090626 -18.121096 10.753518 -25.276577 -5.2933683 6.370373 -17.665657 -16.005886 12.494794 23.772036 36.529953 32.131226 7.1907954 7.0670857 8.384373 10.872587 -55.690323 38.273792 31.21062 -15.091921 31.479605 16.093863 -0.7748502 -35.43812 30.46627 43.40262 -3.2398229 4.8799562 6.2790194 60.894024 35.486996 -24.114931 0.14315134 -0.9608868 22.656073 36.170425 -65.62078 -13.298237 26.571756 -48.0796 7.9749594 -4.13814 2.8565094 -49.00202 19.700304 9.520085 1.2954733 32.748714 42.04827 58.63529 -20.497114 -52.216187 10.898098 -18.634918 -23.172255 13.5197935 -6.0895877 30.636915 32.348232 -28.65794 6.271167 19.08879 36.84902 5.203884 6.9999933 -18.579012 -9.355505 44.587025 33.25968 -15.37272 -16.202347 -9.168152 2.71432 -27.37107 -1.85576 24.459917 5.4769354 -7.845101 -6.09764 4.030329 4.322723 8.202631 38.799484 14.328215 -5.6287456 2.8601491 12.002975 20.359789 2.092981 5.237056 13.634022 -5.1888385 -1.026616 19.17481 26.259684 3.161399 -6.055511 4.573297 -9.066691 8.545291 11.134354 -13.617608 7.519373 -5.57966 -25.806479 5.911317 0.8941338 4.5356393 -1.2450883 28.358437 -9.81892 -4.6674147 22.154665 -19.307657 20.56471 -35.834526 5.9852343 -19.038624 10.128894 2.496926 11.4451065 3.204829 9.610193 -10.449369 -14.328966 6.218835 4.6978526 21.440332 -16.026407 -24.27778 -26.323263 -5.9661994 9.656232 0.45545563 -13.31013 3.6432538 10.650031 -0.21774127 -7.133036 -10.691653 20.234837 11.872487 0.6460194 -2.5294554 7.959919 10.484527 0.68376064 13.269314 -30.188223 -14.075217 -3.752552 -10.683664 -32.574074 -9.267811 -1.5821126 5.717164 13.072595 17.43408 12.862742 20.427284 -10.064457 -11.841326 -4.3208756 14.036577 5.5869956 15.869075 32.879616 -4.6098475 -6.8767343 17.2474 6.2297354 -23.883503 20.82425 -16.204994 -5.5413074 25.0348 -13.212695 -7.3285522 -9.325208 36.759182 21.092863 26.012651 1.8166118 28.451012 4.1587834 3.1962109 -28.428368 1.5406575 10.0105 15.292909 10.205066	Alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of a alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).
9839580	-0.8915961 6.5786185 0.94420135 -5.8820167 -1.3569808 -8.947822 -2.716859 4.221021 -3.2943208 1.9671445 4.980135 -9.2909975 -0.8389008 -0.9144209 -1.909611 -2.076104 -1.77137 -0.6596253 -11.789681 4.697739 -7.732525 -7.76709 -3.8367097 -8.768603 -3.1340766 5.5837417 3.2347763 4.334174 -3.9028487 -7.6142898 0.6482636 -4.595689 -0.28659874 5.6654587 4.826882 6.2144985 -3.0676723 7.7994723 -2.7620025 7.237557 -4.795648 -2.7433891 -1.7750314 -1.6254389 -6.887701 1.8767699 -0.6496399 3.2148483 -3.698323 7.0748563 5.3829703 2.5714853 1.5594182 3.3604746 4.669181 -1.2436445 3.5933678 2.79836 -0.90317196 -3.4043345 -1.0644548 -6.547704 6.310889 7.5230503 -1.8068243 1.193211 4.363911 1.9555839 -1.785284 1.5673281 2.212584 5.027825 -4.649028 1.8500979 -3.7082906 -0.8638742 -3.2919064 2.0915926 1.2441771 4.734894 -6.87173 -4.8129225 -0.84586203 4.456152 3.253182 -5.1168003 2.5795617 4.673023 8.65775 -0.5016662 -0.34494752 -1.6365747 0.56419915 3.0816576 1.5005721 3.8729367 0.6254166 -0.51913536 -2.734649 2.8444178 4.9259615 2.42201 -5.4533205 -4.814386 -1.1356622 -2.8508542 -3.7272894 4.7146635 0.15539846 2.9949956 -3.3098292 -3.3024516 -5.4996557 -0.63971996 3.3894083 -2.7811375 -1.4088533 3.6297195 2.9028003 6.9485097 3.7282355 2.8395164 -7.932908 -0.65204215 1.2100799 -5.182426 6.68106 9.076183 -2.5861135 2.0136836 7.385368 1.3431966 -4.5162077 4.0200634 7.8678045 -2.520983 -1.6586187 0.31461006 13.2151375 -0.55049336 -3.7480738 -0.75834185 1.5353402 6.001366 9.555344 -11.036662 -3.0607634 6.043427 -3.8406632 1.7615553 2.818598 -0.06060642 -6.783887 2.4922655 0.35647884 2.617392 8.191356 6.1335716 7.2992125 -1.7363833 -6.9601393 0.38034743 -2.9961846 -5.560169 3.4177847 -2.2056606 9.471778 2.0722466 -2.7029943 2.9889963 -1.0396414 5.584014 2.4932876 -1.7187083 -2.8058348 -0.11048655 12.558891 8.756491 -8.443846 -11.12574 1.4626032 -2.376244 -7.450681 2.3731337 5.514186 3.08026 -0.19068158 -0.7546792 5.496669 4.7262607 4.618843 7.611011 0.7238859 -2.8122633 -0.59550244 3.039382 2.5446324 3.6119006 1.1291203 -2.62856 -3.9105878 0.15970215 3.6122882 3.0195718 3.2136247 -2.8344545 0.3830629 1.4241699 3.341954 2.1226127 3.3660152 -0.18836802 0.3955812 -1.0371643 0.66271985 2.6767883 -5.989419 -0.20061907 6.2595453 -2.3352826 -1.9136009 3.4169762 -2.2153327 5.106543 -10.406182 -0.011560231 -4.386982 3.3491664 -5.815263 5.7931128 -0.24143532 3.5488563 -4.9654746 -2.0017405 3.4533134 -2.0440068 4.2523713 0.06825713 -3.2889485 -2.043157 0.32817802 -0.71746445 1.3247197 -0.9700968 5.7278194 -0.6068741 -2.1339867 -2.3459716 -2.9831274 3.557721 7.368048 2.6513498 -0.92498076 4.6537213 -1.5103042 -2.1439323 4.8386054 -5.3307276 -0.9359251 1.5266719 2.0891464 -6.464017 -0.073702574 -1.5165231 2.171966 1.4209943 4.9209905 0.39604026 6.5737343 -5.4915433 -0.51425225 -0.38389882 -1.0669 1.4886777 8.217872 5.6829085 -2.4431002 -4.1454763 0.79706585 -0.7350954 -3.6979163 -0.49255115 0.18749644 0.6314312 9.727066 -1.394799 -1.1156613 1.9897357 6.43785 1.1898907 7.596055 -1.9668027 7.3249044 -5.4963984 -1.1879452 -8.80141 -0.38462472 0.7027007 5.4122567 4.173959	Fructosyllysine is a glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of L-lysine. It has a role as an Escherichia coli metabolite. It is a fructosamine and a glyco-amino acid. It is a conjugate base of a fructosyllysine(1+). It is a conjugate acid of a fructosyllysinate.
11054473	2.1444688 3.9958944 -2.522755 -1.1133614 -4.328074 -2.289285 -3.9946063 0.5862536 2.359513 4.4984903 3.3154283 -4.2175527 -0.60917556 7.980217 1.7093782 -0.30464333 8.515432 -0.85492903 -6.340993 4.975547 -1.3222564 -8.641569 -7.0981865 -1.0687426 -4.233948 -0.31508556 -0.8599839 7.103978 0.49309623 -4.6555104 2.5889888 -2.7556994 -0.65472543 5.2068925 6.2158985 1.2322772 -0.6248537 3.581933 -2.192588 -0.18854886 -4.5839467 3.2639945 8.549037 -1.9542521 -0.87313896 -3.349706 1.6680624 -1.3855884 -3.2203245 2.4187427 7.14924 -4.1358385 3.374917 2.8999977 1.2464541 5.031667 -1.7802199 3.159772 -0.6113319 0.18776524 4.1544986 -4.670577 -4.149282 9.132996 -2.9344132 -0.17104751 3.5942752 4.1972747 0.4346273 -1.0147738 -2.0210714 0.13340954 -3.650559 -2.3003104 2.021969 -2.7772596 -3.5731335 7.6820173 4.727193 5.681795 -2.4593623 -1.8140783 1.4887775 5.983113 1.5016401 -3.490684 0.89846706 -3.508306 7.1044655 -2.4988604 0.9814021 0.5302359 -2.4022193 1.3527713 -3.494366 2.6729028 1.6503265 0.7156835 -4.8987374 -2.3911688 1.7757897 -6.6765003 -5.458459 -0.3478914 4.6703687 2.657665 -2.2510102 -5.2999983 -1.6152688 3.765109 -2.6319726 2.1450617 0.482054 -1.0062728 5.399455 -2.3335376 -0.51406157 -1.4017599 5.700446 4.788216 1.2460248 1.2662017 -3.1048865 -2.175949 6.048762 -6.861862 5.6450014 2.6001441 -1.1987166 3.4874861 0.85327053 1.511034 -7.255559 1.6855935 8.029885 3.3243337 2.3084886 0.5602116 6.880261 6.0279317 -1.5492594 -0.4965412 -0.38032138 2.1363335 3.0989797 -4.167671 -4.222385 3.4976752 -3.7621503 -1.1141615 -1.6817 -1.2508848 -6.253881 1.6314764 3.6707387 -1.078899 4.6036844 2.3772225 2.5134542 -3.4431353 -3.0945885 0.969085 -2.2455056 -1.0537032 -3.743279 -1.1272693 8.33654 2.4527578 -5.6688886 -3.5825574 0.84191555 2.7842975 2.8869965 -0.8570923 -1.7776469 -1.1021664 1.7568549 4.3133974 -0.5438751 2.9002259 -1.3285377 1.1346565 -5.6023936 -1.174127 2.3551106 -1.0598572 -6.1614957 2.1948645 2.6813908 0.68830794 6.0872164 2.0015206 1.2901111 -1.661561 0.28465033 -0.6382903 5.2829423 -0.7936821 2.4431293 1.247355 -0.08118598 -0.8057843 2.0184808 6.761027 0.9972092 1.0100245 4.9396524 -2.881793 3.6800654 4.1193857 1.6092484 1.3063953 -1.66543 -3.8737507 3.1438599 1.0271329 -0.95374584 -2.1677794 1.4631261 0.69187486 3.0618246 -3.4398727 -3.8447607 0.91519904 -3.6921875 -4.7869024 -0.53642106 1.322808 0.23852476 1.2896805 1.4134163 3.1250734 3.042827 -2.6340234 2.0634634 1.5925645 0.5914724 0.72478294 -2.593996 -5.365711 -2.0896373 -3.0142634 -4.896266 1.6010823 -2.0469544 -4.2300854 1.6496978 2.4383063 -4.0347667 -3.988683 3.4286494 2.9249866 -1.1567307 0.79333836 0.61156267 3.6994216 4.489239 -4.3338547 1.1870593 -1.8300618 -4.7600355 -1.652767 -3.7543426 -0.90854925 -4.964949 -3.8171334 1.7225219 0.34347394 3.140953 -0.46476766 0.10777727 -0.11984328 -0.9267686 7.9009113 4.322925 -2.627392 0.60325134 4.3182316 -1.9773586 -3.2446332 -8.703106 -2.0363648 -1.1924875 3.42682 1.4755251 -4.4728894 -6.0331583 0.021124676 4.6007113 1.3484069 3.886362 -1.833514 9.595024 2.1172163 -0.8939583 -8.783844 2.9219618 -4.211118 0.6949934 6.701928	Pentalenolactone E is a sesquiterpene lactone obtained by formal dehydrogenation of the 4-methyl position of pentalenolactone D. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone E(1-).
145864715	-2.3736763 27.860434 11.139909 -13.676271 1.737917 -56.31708 -2.2254863 7.8158755 16.568758 14.809857 12.118421 -25.115343 -20.887823 13.161798 10.233668 -12.432881 9.903282 -8.437808 -75.72901 27.76237 -27.38812 -43.815067 -25.241829 -33.439808 -26.537573 19.953007 7.092073 29.780071 -8.508344 -24.358036 7.6810145 -16.007248 2.6896899 33.97338 52.437523 12.277677 -22.06945 47.548527 -4.690893 10.092464 -28.694405 -5.6306467 -3.9685907 -1.6215544 -25.480946 -1.7117397 -6.060113 22.661205 -6.7519217 60.405376 29.908691 0.5894489 34.80623 14.94234 40.042374 -8.032295 -5.938716 23.814781 -9.242531 -12.132382 8.75709 -35.850735 5.3649464 38.398197 -6.485226 -1.7803354 12.827631 8.330512 4.423106 -21.38329 0.1624142 7.444671 -30.87832 17.99235 -2.7724924 -14.152509 -42.10799 39.57129 3.9570963 14.119244 -32.25926 -20.757961 -8.181258 22.639206 16.671974 -8.66027 24.952463 12.101891 42.36047 -18.158512 2.5341206 7.0729694 5.8292475 5.45996 -3.2005029 -6.3152423 22.830698 4.9283795 6.6048884 4.553212 29.265688 4.532127 -41.819183 -3.3887734 11.299627 16.95261 -1.8868885 6.0314975 7.908064 28.614714 -28.839483 19.444826 -5.763387 -9.351479 38.73231 -22.472755 -15.408755 19.722317 34.930065 37.164513 41.75488 15.3081255 -41.525192 -11.350263 27.726948 -71.535835 52.111034 38.03384 -26.61483 31.241686 20.795101 -3.199472 -37.149612 46.41594 63.98026 3.1694558 21.155273 -4.31689 58.44476 31.460304 -30.903011 -0.40072504 9.257518 19.474365 71.204605 -42.7552 -27.871796 56.761776 -41.669098 5.314933 24.759928 9.446112 -34.971107 13.286487 -8.041586 18.783476 53.45228 40.99626 69.31206 -13.902763 -57.455204 5.546458 -32.799873 -11.812502 26.230005 -3.809841 76.38598 31.267155 -34.85007 10.477076 25.179195 42.892784 17.251411 -7.409463 -14.318789 1.4801779 57.690273 42.577286 -28.790781 -27.02247 -24.121208 9.639402 -33.80903 5.6102276 18.182524 1.3973303 3.7459714 -14.891355 21.303146 13.579069 21.45161 37.102207 2.8661132 12.822523 3.858457 18.628937 11.213442 14.462784 13.514384 6.862963 -8.26087 -6.2419024 22.067814 38.87596 19.226727 -12.940609 -3.6201777 -1.3759676 -0.07527766 19.765312 0.5255587 -7.8434873 -8.710214 -24.215145 -8.369234 19.42017 -15.469475 -4.3764715 23.616005 -20.627914 -10.867301 5.0966682 -10.29617 30.3068 -43.871754 -20.309214 -31.79429 10.166925 -1.2263242 26.060795 1.2551905 12.107108 -1.1190475 -4.2453885 -1.1439002 -0.24676162 45.015343 0.611734 -42.920498 -17.051954 -7.613278 -10.888914 3.9106317 -9.589826 26.927395 10.812305 8.0131035 -22.85386 -14.356734 8.637901 21.371264 7.9672284 -15.838476 19.733135 15.544405 12.236565 13.108087 -45.758335 -26.572903 1.8198045 -12.692267 -24.748995 3.2331712 -9.080081 13.5581255 -12.362635 19.394829 2.2982013 37.436718 -10.383086 -4.025102 -6.7626214 -0.71615803 7.7198715 40.878975 51.425793 -10.039114 -22.206308 29.243692 5.050114 -10.185923 -8.384735 -1.4143595 3.569941 43.175632 -15.008059 -13.483195 -8.741277 43.549213 18.116337 27.515722 -14.427805 56.61401 -8.468561 14.07292 -48.131104 1.4999455 -11.106603 27.745283 18.811876	Alpha-Neu5d5N;1,5-lactam-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0) is a sialopentaosylceramide consisting of a branched hexasaccharide made up from one lactamized sialyl residue, two galactose residues, one L-fucose residue, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage; commonly known as lactamized sialyl 6-sulfo Lewis X ganglioside. It is a sialopentaosylceramide and an oligosaccharide sulfate. It contains a delta-lactam ring.
11124767	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824719 -6.486122 -11.610266 6.0927653 6.2101192 -3.7564156 6.811029 -12.336334 -29.572002 14.314035 -7.3989763 -20.366785 -15.047812 -6.9445653 -10.333954 2.3519666 4.6397567 8.083134 1.7963483 -8.537881 3.5201423 -3.1664488 4.0995336 11.654039 20.687265 1.2367092 -7.1271267 13.269583 4.091503 0.8342877 -13.337427 6.024906 -2.0362947 1.4981009 -4.4986415 -0.004717365 -1.0769062 9.974668 -1.8856939 27.35718 9.783368 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.751749 13.490626 -4.5840907 -3.7552876 6.670477 -9.294312 2.6850896 6.658256 -8.997618 0.89066756 6.9024305 4.955562 -0.9974687 -9.1459675 1.5526876 6.1811037 -14.957155 4.7476964 -0.79038644 -8.881933 -22.732826 13.487685 -0.31028906 2.82367 -13.293353 -9.887864 -8.037346 4.248758 7.9410944 -3.8129115 11.709257 3.6441555 11.226466 -3.7008882 -1.9309232 0.49266806 -0.3122953 6.4427857 -2.9663703 -5.651946 11.8098545 3.638749 -0.53201485 -4.781621 12.958441 -0.95787597 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159353 3.939273 -2.3972685 18.635489 -12.817227 -5.1573186 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289059 -4.9064927 9.729334 -24.354025 21.824532 11.183571 -15.604641 11.257681 0.54571223 7.1940475 -17.730225 22.747013 26.900904 5.0258827 5.823395 -4.6629076 22.806746 17.912113 -10.264705 -0.6671397 4.7250714 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686739 2.357654 10.4593525 5.33724 -13.343934 6.094295 1.1107395 6.141402 24.185478 13.328827 26.62755 -5.800734 -24.88982 0.7342708 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.674989 -15.675987 0.2712825 10.221562 14.771436 11.504003 -2.3691034 -4.4036617 -0.15077205 18.951862 18.426796 -4.70821 -3.5937338 -13.192572 2.7359288 -12.779518 1.0429626 1.383408 -4.3403487 3.0244102 -10.050365 5.0189414 -0.65269923 9.544186 6.772223 3.7284 8.288073 0.8703672 9.529584 3.0175486 1.7790236 3.1550965 3.2426012 0.3147775 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.606561 0.89843655 -0.24386126 10.032388 2.6191208 -3.2796803 -8.916223 -4.641253 -6.2198734 11.32622 -3.8611224 -0.17291829 6.806307 -7.0902934 -2.4803095 0.62697023 -2.4734063 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40473992 -4.2765675 10.449598 2.8601084 2.405508 -8.785033 -4.2295365 -2.2563267 5.1177063 4.6394486 -8.071118 7.3378763 7.558364 10.061699 0.7078283 -18.551647 -7.8686614 4.46424 -8.240436 -9.28871 2.9734 -2.1146424 2.4004793 -5.0265994 9.004823 8.400123 14.218525 -3.7329233 1.51759 0.63512284 2.4410276 2.2608433 19.47732 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350577 -2.4357896 3.9907255 0.69037354 13.142958 -12.096896 -7.104081 -4.1059217 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556313 5.5166593	Beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of beta-D-mannopyranosyl, 2-acetamido-beta-D-glucopyranosyl and 2-acetamido-D-glucopyranosyl residues joined sequentially by (1->4) glycosidic linkages. It is an amino sugar, an amino trisaccharide and a glucosamine oligosaccharide.
70678831	1.9844503 1.7354696 2.1370893 -5.7544203 2.4231584 -3.2482758 -1.7837828 5.41764 -4.6425486 3.1390657 5.1011696 -6.969211 1.0885543 -4.130016 -2.1024988 -3.9382076 -2.1902304 4.297218 -5.8461003 -1.2818717 -5.114783 -3.3872025 -0.6189309 -10.608102 -0.87883455 7.128567 0.7371874 6.107683 -4.774967 -4.025764 0.5115568 -5.290877 -0.63486177 4.4887877 4.4522924 4.532103 -4.168908 11.585282 -1.2612814 6.504716 -2.2412944 -8.747701 -0.4517554 -1.4909077 -8.063563 0.35814458 -1.5998927 2.5154638 -0.91549206 5.563999 5.86317 2.4743607 5.081488 4.7568107 3.4130294 -6.022005 1.8971936 -1.8559963 0.5567761 -1.6387368 -1.4578375 -8.223693 1.0638986 9.285743 4.6844206 0.35539848 -1.3029779 -1.0894585 2.7823353 -1.4401047 -0.5667935 -1.49636 -3.2712126 4.4884057 -1.5458976 0.20208496 -0.9046746 3.7513397 0.8423852 1.5541632 -5.49116 -2.2922997 0.39639902 5.70568 1.9088898 -0.80574614 3.3740807 2.8854692 8.671457 -3.625624 2.1781297 6.5051966 4.276443 -0.62089634 -0.370515 -1.0725498 1.1783687 -0.19394553 4.0135956 5.3318977 3.8005264 4.0279694 -3.9265652 -0.7717936 -7.0156245 4.062398 1.8975933 0.18121451 3.2317407 7.1154222 -3.8935843 4.2349405 -6.383952 -0.3408844 1.7357259 -0.55398667 -0.2312863 2.4905074 4.761197 7.122113 9.671711 2.862768 -6.2411814 -1.2621937 2.5611978 -11.484751 5.6435204 7.625622 1.7333794 4.5680776 9.3064785 -5.572184 -3.0555065 3.4711356 4.725412 -1.7061406 4.3695326 2.4100237 11.089414 -0.32527617 -5.318418 1.0746514 0.6334629 4.7216086 8.136223 -11.302496 -3.4204242 8.82442 -6.1708145 1.7927768 2.7033708 0.99845195 -5.476199 1.2274117 -4.198027 3.1513145 5.351975 7.9364405 11.36408 -0.35968155 -8.223299 1.9120843 -4.70828 -6.165694 6.198682 0.14661464 3.9158185 7.4487386 -4.794875 6.589296 3.289196 7.0115304 -1.0712607 0.6068273 -1.5180151 -0.9237961 10.884842 4.1044273 -9.757982 -11.2788 2.065411 1.5180097 -3.5361564 1.0280513 6.1312757 3.329835 -2.4282718 0.6644283 4.2385607 7.856336 2.4643445 10.774666 -3.0291884 -0.28404558 -2.2080197 1.2370543 0.2116651 5.981025 4.7181897 1.6668504 -6.826457 -1.0939895 3.1689823 3.1369743 0.8027658 -6.4859424 0.8308128 1.1228173 -0.089436196 1.5181897 -3.9130309 -0.9967628 4.4839773 -7.799349 0.054052453 -1.4155445 -6.4337864 -2.0858922 6.628913 -3.0213466 -2.4362676 6.0215535 -4.2670627 3.858643 -14.108232 1.9329501 -3.941023 -0.025626041 -6.2974253 6.018219 -0.5201536 1.4317647 -5.18257 -3.7646217 1.1120439 0.7058587 9.2444725 0.31356204 -2.641836 2.2529473 -0.06523588 -1.9012862 2.5386817 -1.7255368 2.208452 1.7755966 1.60946 -1.1743782 -4.125051 6.1750703 5.094372 -0.8855697 -1.3420419 1.5556761 1.1590898 -2.2958052 4.667518 -6.7944026 -4.5807443 -3.8558993 1.7686453 -4.594706 -0.20238777 -3.747285 4.966172 0.11534488 0.5315152 -5.5072365 6.723388 -2.028782 -4.618511 -2.648891 2.109076 2.1772063 0.5343935 7.046774 -3.1896358 -3.4084916 4.66721 -3.459132 -4.0132513 -0.9986365 -3.0481365 -2.6169326 6.9662824 2.9667249 1.3181249 -0.41215423 5.2750053 4.0009513 7.363521 2.1388993 4.139517 -0.27148518 2.834156 -6.659472 4.7941346 -0.73525643 3.599738 4.3480563	1-deoxymethyl-3-dehydrosphinganine(1+) is a cationic sphingoid obtained by the protonation of the amino group of 1-deoxymethyl-3-dehydrosphinganine. It is a cationic sphingoid and a Deoxymethylsphingoid base. It is a conjugate acid of a 1-deoxymethyl-3-dehydrosphinganine.
131953072	-7.3488955 11.580652 -1.2907101 2.5154462 2.5927508 -47.695316 2.1658564 4.3729024 20.95364 9.750109 6.521471 -13.511299 -18.349089 13.907733 18.646461 -12.343396 3.9408567 -14.660012 -46.28465 26.208359 -22.931559 -27.559845 -15.984242 -12.404489 -13.230904 0.7346876 3.2199137 13.358022 -8.850374 -8.243817 -2.9334261 -1.3468939 3.7751656 24.95479 24.367296 8.412914 -10.145528 22.43743 0.98271734 -2.5469482 -17.484913 9.62852 3.0118449 7.546983 -10.628742 -2.1450214 6.618176 1.9584842 -8.191243 40.114815 13.607395 3.8077579 24.3578 11.274024 20.971369 10.570685 -17.27353 18.142012 -9.531164 -7.661141 15.049568 -13.745872 -1.08127 9.126914 -21.674088 2.5658045 10.689254 10.797634 4.1768064 -8.411005 8.2258625 0.6437423 -13.907112 5.2368374 -3.501557 -19.16454 -35.68965 27.709715 10.72408 17.837381 -9.050708 -17.071865 -8.141455 10.77992 8.400355 -8.942746 0.09476677 9.23069 18.42779 -4.347275 -0.7529094 -3.5476868 -9.457545 11.038824 -3.201663 -7.0659757 26.462122 -5.497753 -3.026431 -1.0418797 2.6617768 -0.44083956 -30.70008 4.1615467 17.590586 5.443455 -9.183106 -5.630898 4.602213 6.239697 -29.408392 11.320051 9.051685 -6.69522 22.46835 -11.9270115 -3.0335963 13.262787 14.030869 26.704048 23.265722 5.141872 -24.118711 -21.221512 20.09117 -29.87781 36.28888 8.574295 -20.747496 15.731012 4.975169 3.8756757 -17.50181 31.620203 35.056633 6.342681 17.680252 -11.682853 24.740696 25.000805 -17.864597 -3.7778695 4.6434836 4.385767 46.550335 -12.187636 -18.531391 28.46806 -16.426508 0.016053516 21.330236 -4.6056786 -4.084322 -1.9875088 0.85474646 12.533881 33.473312 9.603777 30.75479 -4.722488 -29.13711 1.5306158 -20.830206 8.961282 10.170232 -8.813119 48.583775 10.588667 -27.09312 -7.536309 21.830564 19.45013 19.666851 -2.4065251 -6.0001698 6.086449 29.944035 28.877514 -5.6765094 -3.9463093 -15.907515 16.346792 -21.608349 1.2478824 5.903484 3.0621724 3.2548683 -10.669361 11.199132 0.16163298 16.548588 14.625743 13.973818 17.790798 -0.032799184 2.571711 15.171418 2.5884395 0.3299969 -0.055810988 -7.823643 -17.568449 19.46332 30.602425 10.735203 5.852138 -2.0161805 3.3401575 4.311096 22.201532 -4.261657 -3.5199752 -14.60415 -4.70267 -0.4925105 13.47697 -3.3387167 -7.9103565 1.9034445 -13.736321 -12.625988 -3.8508558 -12.267808 18.507143 -6.247604 -24.73385 -15.081955 15.065789 10.810519 10.962399 1.4276515 17.697998 5.3398886 5.691755 -3.6319962 2.67844 22.573685 -0.1283689 -30.694372 -13.168992 -5.905298 -6.4004927 -5.021247 0.6817125 7.0330043 2.739739 14.752838 -18.394112 -10.397829 -8.807445 5.3643756 11.268196 -7.3518686 11.248957 0.8175348 12.22582 3.9781268 -27.7641 -7.154692 6.5428896 -8.662378 -12.068839 8.958242 0.9188947 -0.7789968 -16.572323 10.958253 12.62459 13.00764 4.2608895 3.6580305 -2.6609907 1.5171355 14.365522 32.070934 17.694937 -1.5197387 -13.688987 18.994328 4.972134 -8.605299 -6.6835628 3.4255834 11.715726 29.694147 -24.665266 -0.901851 -7.4362016 28.894312 8.556939 20.845415 -21.54201 35.333046 -6.029696 2.0402799 -26.55515 -5.7418966 -10.100929 23.297445 9.248903	HepMer_dp04_0003 is an amino tetrasaccharide comprising the sequence alpha-L-DeltaHexA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-alpha-L-IdoA-(1->4)-alpha-D-GlcNS(6S). It is an amino tetrasaccharide, a heparin tetrasaccharide and an oligosaccharide sulfate.
86289491	7.6146574 12.855068 6.9689507 -14.849746 2.792088 -14.017524 -6.160542 12.823605 -8.992081 8.31169 16.380878 -15.154476 3.6534557 -7.2721915 -4.159657 -9.699383 -3.206829 12.683941 -19.363062 -0.39170212 -13.759187 -8.389762 -1.9588788 -25.020844 -7.4263506 14.467511 1.1380863 17.655174 -12.450986 -13.220392 0.6868232 -12.446256 -4.0581093 11.953196 16.770735 11.284321 -8.260796 27.22858 -2.9418669 14.70792 -6.6790986 -17.729713 -2.7793717 -7.9687595 -20.646818 1.6601826 -2.7506852 6.792588 -4.1091747 11.264827 19.85662 7.0708766 13.091426 11.798772 12.1390915 -15.264601 3.3408887 -3.9402328 -3.037483 -6.3807507 -2.4899979 -20.82484 2.6291604 24.797497 9.371733 2.958581 1.8271025 -4.4327993 11.652568 -4.1052794 0.29287893 -0.49386907 -12.140483 10.679799 -6.350811 1.9796078 -6.9192786 11.779101 3.2358046 6.2202334 -13.422432 -5.330315 0.026724853 12.853996 4.156296 -1.52324 9.090419 10.6575365 22.930788 -11.069362 4.4164248 12.173226 11.482788 -2.7414832 -3.5458975 -0.674705 7.5211806 -2.1861265 11.422847 12.801364 12.583112 9.808606 -11.184023 -2.7638104 -19.775417 7.0318575 4.401037 -1.6497508 6.80806 19.355648 -9.511385 6.675843 -17.832985 -1.9834948 5.522623 1.6973395 -5.0098224 5.551208 14.705325 16.490976 25.82021 4.906859 -15.211413 -2.2340178 9.881784 -32.37638 18.598438 25.640839 3.6046395 14.956476 23.65778 -12.677871 -10.460621 10.400677 16.583023 -3.8569365 10.082359 5.5362267 28.761786 1.1884428 -11.926969 0.43810737 0.36644226 11.4444685 24.964802 -31.185656 -6.562422 24.803299 -17.213066 3.0215235 6.7433686 2.7652962 -17.1688 2.6572115 -8.269455 8.021977 13.756765 23.09243 30.505203 -2.6174617 -23.005793 5.951642 -12.522482 -16.116508 15.86708 -2.717366 14.468154 18.487148 -14.687496 16.097305 10.501302 19.021702 -2.4118738 0.67041767 -4.8952646 -3.2137103 30.219482 10.657584 -20.263678 -26.32656 4.4286633 4.2821326 -10.607658 2.6449583 13.402592 8.026093 -4.3703375 2.1891687 11.216733 17.290197 5.8929954 29.804428 -3.797657 -2.4568725 -4.242173 2.6618698 4.179633 13.262546 7.9922986 3.4209833 -18.013596 -2.0209007 8.019461 9.730497 4.7967944 -12.119204 3.1747236 0.8221689 2.3034391 5.253421 -9.996109 -3.187699 8.850123 -17.153107 -0.15239635 -1.5161722 -13.021389 -3.9021587 21.8083 -5.2762623 -7.0182257 13.179745 -12.240386 10.1914015 -37.461708 3.0601292 -10.959881 0.115414366 -13.886169 14.4958105 1.8685746 8.056867 -11.792871 -11.725179 4.7284656 0.73667693 26.035425 -1.5919688 -9.240302 0.99408454 0.98389316 -4.149007 5.9073114 -7.7948275 8.093931 4.5396686 3.0514827 -2.4985545 -7.830079 16.926668 13.236621 -1.0392624 -1.6990561 2.770334 3.2246585 -4.4717536 12.819016 -19.11317 -11.009681 -7.963984 5.745079 -11.668701 0.94011414 -9.840284 13.917302 -0.64362955 1.7017616 -10.835186 17.525555 -8.331623 -10.719283 -4.9749346 6.288676 4.482216 6.5156136 24.139118 -6.3938127 -12.049961 12.975329 -7.5484395 -7.9402122 -3.0778654 -10.643917 -5.0589895 19.439285 7.833932 4.0728993 -5.5661345 13.041953 9.45867 20.849741 5.7775564 13.446998 -3.8362427 9.322517 -14.02197 6.8490868 0.1717813 9.7599745 11.708754	1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-) is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine.
3777159	-0.86018723 0.9451797 3.083271 -1.308023 -2.3567512 -1.7785944 0.42774543 0.1043702 -0.19193813 4.097555 2.1844888 -1.0669649 -0.5444173 0.5070653 0.8102521 -1.1608716 2.488759 -0.74075955 -4.7126236 1.690067 -2.471164 -2.311343 -2.286875 -3.074411 -2.3162417 1.5445794 0.90465224 2.4246411 -0.9150549 -1.206536 -0.030944798 -1.3702716 1.0408293 3.0122619 2.9221969 1.3254884 0.28252485 2.629181 0.22927752 1.1605129 -1.9951944 -2.9727204 0.59282047 -0.28978285 -1.4424738 1.695029 1.4152207 1.4751295 -1.4773426 3.262914 1.1640683 0.31873053 2.3072758 -0.28184667 1.5162315 2.4998336 0.039367393 1.5667979 -0.3613445 -2.1241028 0.78972054 -2.0957022 1.8562958 1.7788032 0.28051054 -1.2249844 0.47670513 -0.4035418 0.1088601 -0.8113893 -0.2000319 2.413506 -2.1713834 0.74295396 -0.86294234 -0.103011474 0.14424507 1.5200346 -0.40977332 -0.47520897 -0.8910205 -0.6238306 0.41608298 0.50627095 1.8760265 -0.3843423 2.7135074 2.3689768 2.3191032 0.92247856 0.42056012 -0.7737032 0.71414584 -0.22046074 0.016643018 0.03021124 0.8106761 1.5949271 -0.5565419 1.2295015 2.6015468 2.0347106 -1.0545375 -0.31665763 0.22178853 0.17230217 -0.034954943 4.31713 1.9229312 3.028296 -1.8212101 -0.27230778 -0.91499203 -2.0887647 1.458764 -0.5505991 -1.2902772 -0.40003914 -0.14351267 1.8589593 1.4845243 0.6993629 -3.5273933 -0.56809306 -1.0349483 -2.3043354 1.7273827 1.5992254 -0.48207474 3.102145 0.80223393 -1.0819952 -2.3413565 1.7243361 2.2774718 0.8172274 1.2017204 0.5751124 5.555912 -0.008209258 -4.6034727 0.91899097 3.3064642 2.9390123 4.7118425 -4.052427 -2.5206685 4.0014496 -2.7799058 2.298297 1.16491 -0.8785922 -1.7672136 1.0974015 -1.6273043 2.4262373 3.2927818 3.141036 3.5864396 0.33435696 -1.1201134 -0.077828944 -2.4639332 -1.1007296 0.37731037 0.34900823 4.8635902 1.867274 -1.5416883 1.5095313 1.3092467 2.042992 0.9296479 -1.658368 0.28482556 -1.194076 4.3416066 2.3510416 -2.0735211 -1.5636715 -0.3650493 -1.4060801 -0.6849432 1.1215452 0.59100354 -0.5458489 0.57048464 0.6425166 1.0420524 -0.15945753 1.8018961 2.852609 -0.3068206 0.95736974 0.7059481 3.515947 1.1318991 -0.42868268 1.3526471 0.8508632 -0.8214364 -0.474641 2.5809958 2.7702963 -0.54150033 -1.8582306 -0.97739685 -0.43058667 -0.15841691 1.2610077 1.2815334 1.637629 0.09419046 -0.99285734 0.7457917 0.9127727 -2.740511 2.6707022 2.8481264 0.40699047 0.8980394 -0.4430983 -0.16469589 2.2010102 -3.6411245 -2.4382422 -1.3141617 2.0430055 0.8827097 0.79181695 0.015291993 1.5996838 -0.5919194 0.30570823 -0.23077093 -0.46233255 1.6416402 0.64897346 -2.1277347 -0.20895594 1.123395 -0.16290087 0.1774227 -1.1380441 1.4684143 1.0753697 -0.9001136 -0.44863203 -2.2652519 1.9075 2.2480972 2.549566 1.7327182 2.5101218 0.5756451 -1.4385877 0.46717566 -3.7441456 -0.8894561 0.3594864 -1.3529029 -1.0616235 0.03626673 -1.0030527 1.6835446 -1.9236684 3.450538 0.36369902 3.1804888 -1.2407684 -0.733788 1.4915664 -0.7736823 0.1364848 4.060469 1.9229597 -0.9021509 0.05547437 -0.047058985 0.3471877 -0.45575234 -0.49746156 -3.002761 -1.3909478 4.320145 -2.122941 -2.088132 1.049959 3.216127 2.8130205 2.4966612 -1.0645354 3.4348507 -1.47288 0.21562351 -3.2229016 -0.027335972 2.0793982 4.3039885 0.21718362	Htris is a triol. It has a role as a buffer. It is a conjugate acid of a member of tris.
37125	2.3803096 6.6076574 1.482367 -1.5526783 4.8781867 -3.4925354 -4.6655693 1.3452739 -4.3021135 3.8290043 8.528632 -6.971175 4.2433124 6.4819436 2.6243243 -1.7848563 1.4331716 -0.7031097 -8.816291 6.5444436 -4.708875 -1.0713332 -2.7872686 -7.1411166 -2.7133574 2.121981 -1.0887387 7.568613 -4.4662366 -5.9772854 -1.256964 -0.39678773 -0.9229717 6.393418 3.5765743 2.5863302 -1.7178371 5.4599457 1.3323652 0.35728806 -0.9732514 0.9993578 0.6844242 -0.35262084 -4.214745 -2.6592107 5.95872 -3.2242117 -0.43767715 1.006786 7.106439 -1.4608853 2.3805664 3.2843246 2.5063565 -3.9942262 0.22652626 -3.591803 -3.7643282 -1.0770377 -3.2039087 -4.3460774 1.160057 8.827864 0.43601492 0.90487367 -2.6968453 -1.2954774 -1.8243465 2.1067283 -1.3342927 -0.45701325 -3.596745 2.929017 -1.0382369 1.5303067 -4.744642 2.25125 1.9025398 1.9682267 -0.35005853 0.3321914 0.8217599 2.2086911 -2.3032577 -1.1468978 1.4538635 0.010130838 6.2300305 -2.8836281 -1.6353123 0.061989337 2.04575 2.0380344 0.3980002 -0.1673997 2.8106363 -2.0183825 2.3163085 1.6629224 -0.77714556 2.7075498 -1.2949955 1.7179523 -1.9657115 1.6880641 3.2802296 -3.749157 -0.94849515 8.670934 -4.011408 -3.553715 -6.424558 -1.7670577 0.14708535 -0.502079 0.7968481 1.2625347 2.6777735 2.2510195 2.8334398 0.60736537 -4.183603 -1.5336173 6.2409363 -7.070645 8.255098 3.3947887 1.1585181 5.125541 5.796655 -0.8109134 -5.4034195 5.929422 3.2303693 1.4499649 -0.29409778 0.6179362 3.110932 4.5908694 -1.0471097 1.7894377 -0.4881039 2.2137184 8.390895 -3.5615952 -0.8785268 5.245788 -4.755112 3.701601 3.9091356 -0.48806128 -7.330595 1.0528437 -2.3339872 0.2803243 -0.5152673 4.268089 4.951417 -5.4795685 -5.275841 -0.4762595 -6.4970584 -2.1769855 4.5866733 -2.1438758 7.775787 6.7381988 -5.219105 0.088717826 1.7570584 2.2021825 2.524054 1.1969885 1.3224008 -2.6833413 8.415515 1.2905252 -3.889508 -1.5702764 3.2711456 1.3447492 -1.4950624 -1.251764 4.225024 1.4828463 -4.4233046 -1.1244191 -0.2281583 -0.0069496334 4.566819 1.26539 -1.091485 -3.5425103 -1.9004585 -0.5411406 -0.53040683 -0.37979075 1.100476 -0.56035405 -0.8281928 -6.128963 1.6067168 2.7432413 0.82267904 1.0524437 -0.44406936 -0.9700396 4.434911 2.5889978 -4.306186 2.4730887 3.3556335 1.3298032 2.1005836 5.0754347 -4.0609503 3.9280324 2.250881 -1.8973519 -0.34660816 -4.3188047 -3.7650657 -0.1718879 -9.206255 0.93865776 2.7603204 -3.137679 1.1065001 -2.1410055 4.8012266 6.6752143 -0.8512671 -4.6960545 -1.573226 2.4854727 1.8546253 -0.6870387 0.49285856 0.6958046 2.6817632 -1.5618769 3.9832313 -1.9937245 -0.9147173 -2.2541265 5.1341867 -2.9322 -2.9303017 2.377225 0.4685253 2.2286763 4.446158 -3.1021566 -1.2704657 -0.0035350025 2.650083 -5.0527773 -1.9568769 -3.2573605 1.9629041 -1.0587558 -8.1657 -2.5487926 1.0486643 0.3594671 2.0912776 0.20876679 4.6437616 2.8251548 2.2380824 -2.9846442 5.1967897 4.214588 8.381756 -2.934892 3.2243001 -0.3251199 3.214361 -2.9133854 -1.8668039 -8.095134 -6.8555875 4.7182965 3.9728928 1.5552227 5.282336 -2.7749527 2.144222 0.08078222 4.195961 3.3447292 4.5694585 -2.9978747 4.121348 -3.4767075 -1.101156 3.137131 0.39769742 1.664526	Sulprofos is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 4-(methylsulfanyl)phenol.
441313	6.847679 4.807647 -0.85974276 -5.8465476 -5.373298 -6.346783 -4.905653 2.4818714 -4.3823214 4.9940386 7.3877645 -7.3156776 1.390717 2.1905189 -2.5776348 -1.9237361 8.063264 0.22949335 -7.7256756 5.6610208 -6.970068 -2.4971457 -4.779956 -7.813959 -7.3082314 -1.1906267 3.21228 12.273461 -4.898434 -5.934402 2.2467043 -0.025141872 -0.6863078 10.70019 9.54406 1.641485 1.7532203 3.3010888 0.04868029 4.806143 -5.1309185 1.528706 3.7718606 -1.8789874 -6.352221 -1.7225584 3.532533 -1.1836841 -1.4184725 6.12972 7.0366473 -0.09914525 1.3690983 1.5381234 3.849846 3.7636948 2.9557872 -0.104547665 -3.2092555 -2.0443864 2.5928702 -8.269932 4.0069017 13.325721 -3.7893727 2.2080479 3.361332 2.9871736 3.4781017 0.72107947 -2.7635756 5.860368 -8.747424 1.4926546 -0.60931075 -1.9094102 -6.8323293 6.62107 3.0203366 7.060986 -8.672621 -1.418999 -1.0529162 11.352321 4.410188 -8.882352 3.0028136 0.57502824 13.48713 -4.4296813 -0.19351584 -0.8820481 -2.1546655 6.5368505 -2.3809588 6.259473 0.40160146 0.36496827 0.025078237 1.0717933 2.1161258 -2.563432 -4.80527 -1.1291468 0.8894371 0.35965902 -6.5044575 -2.8581069 -4.952165 10.90891 -5.2662263 -4.409827 -3.9785576 -0.029337794 3.0664852 -4.8934608 0.7541944 5.671376 6.2711797 6.4470725 1.441509 1.4463227 -2.9594073 -1.5341713 3.1268156 -10.657109 13.327182 8.532581 0.025918711 7.324057 9.196141 0.71788776 -11.734701 8.978466 8.089606 -0.038181268 1.4176965 4.7920766 10.664185 3.9756587 -4.626829 -2.4422464 1.0223813 4.832656 8.440172 -11.2331705 -6.0787516 9.961622 -5.369266 4.0149665 -0.4177591 -0.5234037 -6.713434 3.7062054 -0.28037506 -0.47994328 5.0086575 5.6442127 8.783966 -4.1241417 -11.169984 -0.44393152 -8.616125 -6.3939767 -4.7015896 -6.8343453 15.501074 9.123869 -6.912211 -1.4385382 -0.89192486 6.3413615 2.2546978 3.3200235 -1.6070166 -3.8269467 7.834736 12.5828905 -9.799879 -6.272933 6.33973 -0.6369839 -5.827124 4.077497 5.923105 0.2141995 -1.651316 0.61804706 1.1428837 5.9096003 7.675844 7.260053 3.8703828 -4.917022 0.6571194 2.198861 2.9235227 -0.58592176 2.7721174 3.4583414 0.6122281 -2.0001838 3.1487663 6.8036866 -0.6429307 2.2287314 3.4948685 2.0949779 2.178026 7.529595 3.0685763 -2.0982087 -0.8925201 -0.9902449 3.8526704 5.9102683 -4.0759263 -3.8014383 2.4335613 2.3792782 3.5832345 -2.0864327 -4.7848005 0.17251518 -10.330507 -2.3047915 -5.5237412 1.3291559 -4.305154 4.9739633 1.6370955 1.683299 -3.0047882 -1.4744995 3.9568532 5.7061334 5.3239746 1.5879519 -1.43243 -2.7913544 -0.17943458 -0.7911407 -0.9750185 0.079776436 -2.3427517 -2.3511868 1.921827 0.29423314 -7.319861 -0.7063075 7.5210733 5.417159 3.037583 2.1145995 -1.8343539 3.3568556 4.2299953 -6.5173507 1.1863441 -0.10845217 -2.1382651 1.048058 -5.336712 -3.1114182 -0.644143 -1.1228932 1.9030007 -0.033319205 8.667585 1.0790819 -1.318004 -3.4849577 2.3470023 4.2029996 9.273533 -4.919172 -3.5783803 -2.1501484 -3.2287016 -4.058591 -8.764643 -2.6171634 -4.4514446 2.289399 4.832778 -3.4737687 -2.7588277 -4.3836827 5.274909 1.6878625 9.416645 -1.1857684 11.741489 -5.1277976 -2.2643898 -13.349085 -0.66954374 0.59242666 1.7215626 4.83699	Perindopril erbumine is an addition compound. It has a role as an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It contains a perindopril(1-).
63	-0.28821072 1.916789 -1.8917857 -2.340149 -0.5703419 -3.4978807 -0.6184429 1.4036086 -1.7758716 0.043263264 1.0811137 -4.9619927 -0.025683586 -0.003753662 -1.8254154 -1.4404631 -1.6218437 -1.0668929 -5.3723984 2.435251 -3.0269005 -2.8188403 -1.4252523 -2.40709 -1.3468642 0.8879522 -0.08278968 1.0197947 -1.3951449 -2.905099 0.7898066 -1.0904084 0.6046811 2.2878528 2.3625224 1.2652743 -1.3315178 1.4887216 -0.03034501 2.6901298 -1.0821711 -0.0011663847 -1.3848805 -0.8261231 -3.8174083 0.33291495 -0.7300258 0.8649351 -1.0737342 2.025758 1.8676091 0.71350193 -0.75436103 1.0389777 0.84090436 0.22053795 1.1601859 -0.15961719 -0.42379168 -2.3359303 -1.2568784 -3.0555267 3.5909576 4.2517176 -2.6761036 2.1792283 2.300953 2.3071005 -1.2291528 1.0676234 0.6372725 2.536649 -3.1346104 -0.7677809 -1.8194294 -0.30378062 -1.0501461 1.0330256 0.4044956 3.7524297 -2.9106264 -0.46676457 -0.44831574 2.3338904 1.7097902 -2.2631574 0.019846797 1.4093575 2.6969872 -0.067033604 -1.5259995 -0.52109396 -0.8653792 1.3596617 -0.536644 2.0199962 0.13709082 -0.04418528 -1.8258538 0.98176605 2.0922303 0.70435834 -0.7236907 -1.2962195 -0.52058864 -1.4739338 -0.41366765 0.9348604 -1.3631613 -0.08141863 -0.6242124 -2.078751 -2.8488858 0.21133336 0.52750933 -0.6063629 1.9491441 1.8247828 1.3365562 2.5519636 0.053544194 0.15882185 -3.2236154 0.549521 -0.26473933 -1.5869668 3.442066 3.4848146 -0.6486226 -1.3421278 4.346228 0.15031339 -1.6879194 1.6354477 2.3733363 -0.6863891 -1.396995 0.6726919 4.7007046 -1.0063349 -0.56323296 0.03235376 -0.22600716 1.4692199 4.0667644 -4.3218627 -1.8292862 2.5638773 -2.0557528 0.58075035 1.0188594 -0.9691674 -3.2584276 1.7876776 0.061817415 1.1692256 2.6901288 2.4905238 1.3227944 -0.9564679 -1.6715715 0.1339877 -0.82988816 -2.502877 0.29393923 -2.5731413 4.732366 1.7213488 -0.090648554 -0.51634073 -1.3421339 2.2480361 1.2518891 0.24246085 -0.76693845 -1.1601763 5.5406556 2.367639 -3.7284567 -5.1376967 2.0790384 -1.3582587 -2.8741987 -0.58151096 3.4815536 2.1383562 -1.2442921 -0.37855157 2.4877243 2.2131343 2.9385068 2.9948747 1.1072043 -2.846912 -0.7193633 0.5674913 0.61354417 1.2343215 0.9443279 -1.29933 -2.2947836 -0.67640233 0.7000477 0.7421917 0.5870161 -0.52957785 1.5227755 -0.19528604 2.2672482 0.7784941 1.0976307 0.031475347 -0.5500456 0.49366552 0.5305457 1.3601885 -1.6569911 0.44207734 2.2916117 0.09977828 -1.2588266 0.43594787 -1.7928636 1.7191417 -5.441462 0.48174965 -2.8673131 0.4388704 -2.688192 2.7324324 0.37054694 3.2900476 -2.291935 -1.7563896 1.587358 0.75312793 2.0059867 -0.28317854 -0.42758256 -1.2198944 -0.065659195 0.7153665 0.85607743 0.06304276 0.73969114 -1.4797134 -1.401976 -1.1485544 -1.6095579 0.15224567 2.272837 1.3251941 -0.8393239 1.4235101 -1.1965474 0.6424668 2.111841 -2.5235193 0.93004113 1.0872915 -0.213238 -2.0785089 -0.2058601 -0.14299439 2.0560343 0.68165433 2.842777 0.9220814 2.0095284 -0.9106352 -1.523116 -0.5404524 0.7431427 0.9724173 2.8781137 -0.52164155 0.2478078 -0.027017877 -0.5624598 -1.6053784 -2.7214794 -1.2370387 -0.13373487 1.2338617 3.2813501 -1.4146394 0.37171316 1.09441 1.5529785 -0.6094288 4.1709437 -1.1399454 1.9668125 -2.6078045 -1.3897626 -3.52982 0.14587496 1.0635809 1.1618186 1.3531017	2,4-diaminopentanoic acid is a diamino acid consisting of pentanoic acid having the amino substituents placed in the 2- and 4-positions. It is a diamino acid and a non-proteinogenic alpha-amino acid. It is a conjugate base of a 2,4-diazaniumylpentanoate. It is a conjugate acid of a 2,4-diaminopentanoate.
74388162	-0.3497376 0.45161268 -0.07918084 -0.6613814 1.4299128 -1.496689 -1.6473036 0.032908767 -3.1377156 3.6786263 1.8040438 -3.1014006 1.5505536 0.85523856 1.5960631 -0.26660904 1.2433487 -0.49210855 -4.7464366 1.2577672 -1.7865577 -0.49291712 -1.0492016 -5.0705457 -1.2539885 2.9104016 -0.025087297 4.4251976 -2.8051004 -3.1564195 -1.5964818 -0.3630674 0.06536616 3.4500787 3.115527 1.5490379 -3.9404504 3.789118 0.62046564 2.5709584 0.36854434 -2.4345102 -0.75440437 2.800581 -2.9398127 -0.50890845 1.0438771 -0.5171094 -0.77499855 1.5414695 1.6791041 0.056277752 2.6112304 1.9656063 3.0158122 -2.0285664 -0.89544535 0.76383257 0.08590758 -1.495803 -0.614589 -3.912367 0.7751815 4.7579427 0.05803901 0.029823154 -0.93420815 0.2131568 -1.182486 -0.3696784 1.059022 0.37089998 -2.6463387 1.1458104 -0.79452246 -0.43473879 -2.0510504 -0.33967084 0.6652556 -0.06316007 -2.2764528 0.290598 -0.6747876 3.7148228 -0.08805276 -0.7512324 -0.4373679 0.32939243 2.4748678 -1.253734 -0.10377455 2.612454 1.7552176 0.81700945 -0.14680573 -1.4294063 -0.45912066 -1.5494634 2.0153377 2.206921 0.9159962 2.4236388 -0.6752158 0.35981402 -0.5822062 0.9909948 0.9627568 1.2875181 1.0234698 3.627846 -2.3342454 1.4649487 -4.0752587 -1.1011614 -1.2782238 -1.7396749 -0.6303733 0.7728122 2.2308755 3.049047 2.413147 1.2693434 -0.061349314 -0.5983288 2.1134157 -3.954546 3.5324063 2.74261 -0.84630543 2.61665 2.907217 -1.9214739 -1.0048975 2.7614439 -0.05015555 -1.9668176 0.09102834 -0.20020466 3.5566216 1.1308758 -2.241233 0.18682605 1.4189922 2.8864307 4.8677883 -2.7452528 -1.5841004 3.4563684 -4.580071 0.39415833 -0.33500257 -0.5926424 -1.9846569 1.1237898 -1.1272242 -0.52719736 -0.54601336 2.8409176 4.8007574 -1.475987 -4.3762846 1.5914094 -1.417569 -2.1452727 2.9586027 0.28799072 1.6487159 3.9648752 -1.0236417 1.0484692 -0.095688164 2.1956608 -0.45029396 0.6020762 0.17372581 -0.4744246 5.1754074 1.7437718 -3.4264007 -3.862935 1.3840463 0.00088199973 -0.4637034 -0.8901963 2.9491951 1.803837 -2.4597857 -2.1453338 1.794991 2.240062 2.7684004 3.1678808 -0.08148338 -1.4254253 -1.7039846 1.9617337 -0.13082547 0.82580274 2.8989542 -0.76362056 -1.6352035 -2.0648527 1.376544 1.1654058 -0.6429918 -1.9433635 -0.05409897 -0.8406867 1.5734955 -0.85954666 -2.7270725 1.6151876 2.207427 -1.9938083 2.25248 1.1636881 -1.8421901 0.28066957 1.8237114 -1.6651815 -1.1753944 1.5117487 -0.6277563 1.0576608 -6.7903647 1.4555317 -0.36993214 -1.4754953 -1.5098298 1.6398156 0.7409404 0.8098892 -1.4901404 -1.3492919 -0.32421878 0.5456986 1.8907269 -0.7739734 -0.56884956 -0.52503353 0.8493914 -1.3626935 2.3220694 -1.3812969 -0.16129479 0.546861 2.6795466 -2.1514037 -1.2320051 3.3446925 1.6990069 0.27391645 0.012810927 1.471365 0.23165442 -0.29378834 3.5624912 -4.4423976 -2.3015554 -1.2672769 1.5685189 -2.251374 -3.6421723 -3.0864816 0.37932274 0.7650368 2.4625175 -0.028025582 3.9534626 0.2652883 -2.0713544 -1.9815755 2.1883159 3.5282056 1.2218856 1.2763317 -0.015299201 -0.20427877 1.7399808 -2.89253 -2.5855157 -1.288924 -2.3125072 0.17670538 3.3819563 1.1635435 1.2194284 0.034578025 2.4286427 2.6170468 3.4372683 0.8260971 1.3667976 -0.58188486 1.5357593 -0.99013984 1.3166072 1.8883278 2.0719798 -0.17919621	5-(methylsulfanyl)pentanal oxime is an aliphatic aldoxime resulting from the formal condensation of 5-(methylsulfanyl)pentanal with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide.
122706065	0.9748677 6.518986 -8.435416 -7.0511875 -5.6599884 -8.749632 -5.7348843 5.602009 -0.29112637 8.625564 10.111528 -11.486753 0.08600478 11.935905 4.5434227 -4.6344676 14.014616 -2.7137213 -24.056803 5.625565 -2.903243 -15.12983 -6.2950897 -4.9974074 -1.9267584 -0.8499631 2.3597293 14.318811 -3.2132964 -13.324408 2.183004 -2.9935184 0.117456585 13.744588 10.219042 4.8953753 -2.9208808 11.550458 -3.2097695 -0.48978382 -7.4215403 0.9681541 1.3425822 -13.492706 -1.8982385 -0.7286239 6.3971176 -5.3632774 -1.4849395 11.597971 9.546985 -7.107297 8.680169 3.7338347 2.71908 7.411359 -6.473382 -2.8218343 -7.0164037 -3.9438407 1.5617633 -2.2306354 -1.374603 11.131464 -5.731646 1.0818208 8.103727 7.3238792 -4.0505185 6.048838 2.0511866 0.7304703 -11.54009 2.3529787 -1.3552707 -4.6514134 -8.24441 8.263614 13.082088 15.752486 -4.9075837 -5.127592 -3.8217325 9.256747 2.582701 -5.495605 4.4405556 -2.416724 11.591999 -6.1736484 -2.7039177 -0.44548824 -2.9333987 -0.103212446 -3.5338335 7.35315 2.3399498 2.223405 -0.20620824 0.03448446 6.0373993 -12.896247 -12.846649 -0.6470849 6.735353 1.9630356 -2.2586105 -4.923224 -4.293341 3.6962721 -10.987382 -2.7027133 -5.123717 -5.5850816 12.650641 -3.204884 4.7050385 0.32210046 1.3121549 12.49081 5.4329386 -1.9602087 -5.798255 0.064103186 5.7692714 -13.96869 13.223579 6.6652737 -4.4662566 9.803368 11.60146 -2.6213243 -15.477166 5.79898 16.064081 4.8680043 4.627386 1.320118 12.306642 11.82733 -8.149506 -6.217194 -4.6604753 3.1104262 8.553723 -7.473461 -5.5294037 7.3839626 -13.121446 0.07522474 7.47736 -3.984277 -23.076166 4.5271354 -2.8548331 -3.6295178 12.187538 3.2284658 1.5043406 -8.671815 -7.0509367 3.304872 -8.175344 -4.7549467 4.3304 -7.5705676 17.778097 12.108735 -8.992416 -7.1078486 -0.016883627 8.068997 7.8778353 -0.6792354 -0.91510314 -5.0957685 8.089707 8.328247 -6.7578783 2.9312303 2.7402663 -3.7155664 -10.638997 -4.192906 1.2361875 -7.782616 -8.98811 8.358825 1.785192 1.8861276 6.4691496 5.835607 1.0633277 3.2113798 -2.8863068 0.7343521 7.8697686 -4.2831764 0.7707031 3.9361641 0.9773721 -12.091444 3.5937595 6.992939 0.039251685 0.60042584 2.6536806 0.4023841 6.3202953 5.4024725 0.39387926 10.2085 1.9330368 -4.3251143 6.9028773 3.716505 0.3911513 8.003669 -0.3625508 3.2972794 2.3769612 -9.686528 -4.7785926 3.6607273 -8.664035 -5.175088 3.9357283 -7.0491714 1.7631472 -3.5706768 6.5154 6.483537 1.3386242 -1.8455459 -1.8615546 3.9926414 -0.65121037 -4.149198 1.410347 -7.0782876 1.0360662 -2.8008409 -5.858527 -0.11105624 -2.750668 -4.90597 2.8209808 4.800673 -0.52786034 -2.596777 8.0455 6.6383653 1.9525833 8.752987 -3.185475 1.7371396 7.0726867 -8.556204 6.72557 -3.6437619 1.4859625 -6.617383 -7.116998 -2.4688768 -6.5060043 3.1033852 4.2220135 4.2849813 6.6345215 3.1075256 3.4988177 -6.6067734 2.4149547 16.696854 11.364251 -7.4086194 1.2022263 9.095953 -0.84129417 -6.8040657 -17.917574 -10.297241 -7.475899 6.033318 6.5064654 -10.475784 -0.49563256 0.021444604 13.363204 3.3132 4.6017556 -3.5222511 16.55417 -3.8317676 -1.6099926 -16.856615 7.405751 6.15873 8.615642 8.100046	Tigecycline(1+) is an ammonium ion that is the conjugate acid of tigecycline; major species at pH 7.3. It is a conjugate acid of a tigecycline.
3246323	-0.25980923 4.5950847 -1.1118176 -1.436723 -1.3184555 -5.9555993 1.2825037 2.0381987 0.085525274 0.53369963 2.8704233 -4.574564 -0.3876126 1.5786995 -1.1914423 -0.5086882 -0.725575 -1.0313 -7.769564 4.7485576 -4.5028872 -4.5416064 -3.2910125 -2.0806658 -3.7307453 0.8938918 -0.13515209 2.78388 -1.0262129 -2.2478218 0.35891283 -0.6070482 0.98558766 3.3762538 4.0467706 2.2956626 -0.6046651 2.5748494 -0.63132125 1.4633338 -2.6174614 1.634389 -2.75641 -2.6018784 -4.555152 0.11433358 1.126624 -0.01518587 -1.3420373 1.9046922 4.1807175 0.32473692 0.18355443 1.6590116 3.5210865 -0.103599295 0.64904904 0.59068954 -1.954631 -3.339021 -0.39407378 -3.651017 4.0459323 6.157233 -2.432066 2.207866 2.3118217 1.7256907 1.0260484 0.78664553 0.36256188 3.8105052 -5.348364 0.4158763 -0.8613339 -0.19024536 -3.7064996 2.1211386 0.07628679 3.594068 -2.1284022 -1.6780655 -1.1813074 1.4945495 0.23532142 -2.7084658 1.7851014 1.8114424 4.448545 -0.37169454 -1.9961655 -1.69704 0.121605 1.249977 -1.6155632 2.3974931 2.9736984 -0.5759747 -0.072741255 0.14684263 4.153874 1.3530535 -2.825821 -1.9970645 -0.9091536 -2.3303192 -0.91288793 0.6531289 0.001312755 1.9753253 -2.0240324 -3.3437626 -2.3139002 0.6261708 2.1530766 -0.62391704 0.7687288 0.8691666 1.61666 1.8673189 1.7133427 0.65139955 -6.323447 0.324735 0.105468705 -2.590755 5.2792706 4.711735 -1.778828 0.80051607 3.564384 1.4308525 -4.0226903 3.1097336 5.1951003 -0.62275445 1.6355503 0.2879786 6.8500867 0.7350277 -0.46358353 0.046671815 -0.965242 2.1027672 6.0834346 -6.0097413 -1.750484 4.549744 -2.6769476 1.2078391 2.492595 -0.059263676 -5.8092313 1.143186 0.48845372 2.6394346 5.2372665 3.674094 3.4726067 -2.0571933 -2.485156 0.3762449 -3.1189296 -2.0307004 0.35803062 -3.3492904 7.210135 1.7358497 -2.4740298 -1.0082549 0.63159144 3.951497 2.760089 -0.40376318 -1.3848882 -1.5853962 7.0698133 2.9539735 -1.3284705 -3.3973184 0.09111592 -1.409272 -3.252137 0.07686955 3.7401383 1.6437635 0.4068984 -0.63531625 2.309235 0.7644394 3.0350044 3.9797714 2.7138793 -2.899829 -0.60249317 1.3459803 2.6529126 0.5991225 -1.2583658 -1.5949805 -3.6466484 -0.22430995 3.384098 2.7043056 1.6017265 0.5132743 1.0164101 0.76810426 2.9954383 3.046861 1.6000171 -0.67950916 -1.5361397 0.538781 0.43011957 1.5186436 -2.2730172 2.3685832 4.830374 0.29401255 -2.4872496 -0.9840163 -1.5374192 3.0802255 -4.1894526 -1.6055355 -2.8306408 1.5519996 -2.5896955 1.5334703 0.9267366 4.047282 -2.835312 -0.04745643 0.21739146 -0.7884594 2.3645034 -1.4013653 -1.6269727 -1.3517176 -0.4154477 1.3312271 0.58357334 -0.40724054 2.7516973 -1.7156333 -2.7312028 -1.6004025 -0.53316075 -1.1307197 2.1815069 0.83992386 -0.7431838 1.9471954 -0.56682026 1.4378625 0.47321084 -3.3660562 0.6511887 2.5846086 -0.93685347 -1.6707978 0.05294946 -0.0007910095 2.3620582 -0.16111296 3.160692 -0.5933989 1.0716662 -2.6917884 -0.2572314 0.40081972 1.3135601 -1.8012807 4.6784744 1.999503 -0.13379456 -3.1833627 -0.6168859 -0.39458108 0.090501815 -2.27162 -1.8451781 1.1897452 3.1613648 -2.6758687 0.68553984 0.17136775 1.0165721 -1.0389745 3.5132225 -3.4447062 2.5561776 -3.997275 -1.5206075 -3.8873374 -2.4932451 1.1623583 2.7109735 2.2912045	O-phospho-L-threonine is a L-threonine derivative phosphorylated at the side-chain hydroxy function. It has a role as an Escherichia coli metabolite. It is a L-threonine derivative, a non-proteinogenic L-alpha-amino acid and an O-phosphoamino acid. It is a conjugate acid of an O-phosphonato-L-threonine(2-).
91438	3.2107093 7.752067 -3.676355 -1.8361564 -6.6339235 -8.003734 -6.1505723 -1.0669887 2.4027286 9.73642 9.019176 -6.2162275 -1.058094 10.50939 2.7072139 -0.3518853 11.169873 -1.3195553 -12.458953 5.3876605 -5.502739 -12.417344 -8.474445 0.85972136 -6.440076 -0.094114855 -1.1458839 14.321292 -0.6733127 -7.3187885 -1.1303177 -1.3282595 -0.58711404 5.807873 7.4296947 2.4428334 -2.0004222 6.9598293 -4.6528087 0.8982335 -4.689646 5.4996567 10.611047 -6.371259 -1.3364193 -3.2834446 2.723612 -3.241331 -4.215357 4.4195867 8.593255 -4.966721 5.535576 1.6845552 2.8580458 7.4558134 -0.85319185 2.8435118 -3.2450268 -0.65400916 6.9528785 -5.0151424 -4.723734 8.987732 -4.480061 -1.2406795 5.11938 5.9295244 2.0923574 -0.9929358 -3.7384622 2.7702374 -7.1197596 0.49838984 5.302137 -5.030386 -2.7370126 9.379007 5.0576057 6.692763 -2.5439503 -4.139797 -1.5849727 7.512399 2.24972 -7.960795 4.457841 -1.923258 13.573396 -5.6201134 3.1113706 -0.807822 -2.5827072 2.7392888 -4.7257066 7.374749 1.4278373 0.91454065 -4.6346784 -2.947196 -0.32194778 -9.949724 -9.715272 -1.8653815 5.195586 2.0725043 -5.300808 -10.53342 -5.3867683 9.536537 -9.531304 -0.41109723 1.4691678 -0.1171083 8.468156 -2.735316 -0.4699754 -1.8629944 3.5498433 6.420856 2.1827922 1.5455749 -5.7229986 -3.323567 8.383479 -11.553718 10.158195 6.2252164 -2.1292694 10.718096 5.6621647 2.3568602 -9.873014 2.009162 10.750589 5.7057023 6.008579 4.695107 9.561842 8.9812565 -4.802964 -0.5937605 -2.6704986 4.607163 2.6368876 -8.428891 -6.3372064 3.4416914 -3.3581436 -1.2909098 -1.5848472 -3.2764988 -9.114769 0.7931712 2.6284587 -0.6559997 6.941489 3.6710167 5.297881 -3.966975 -5.498737 3.2851584 -7.5308833 -5.3155146 -7.659525 -3.6939125 10.47258 2.3505738 -10.249536 -2.4105287 1.1097492 5.7660265 3.3794367 1.2389562 -0.9312127 -4.9668274 3.3846588 8.06547 -3.2505667 3.216504 -1.1565039 5.9015784 -11.591159 -1.7603798 5.5840116 0.31726894 -8.113157 6.4378624 0.85908526 2.2295713 8.454733 6.3975935 6.484579 -5.5984454 2.1563761 -0.12567174 11.397304 1.2879456 -0.4721499 2.287194 -1.1364307 -4.0692544 3.9438956 7.547069 5.1657624 6.671601 4.9087167 -0.054408297 3.5020778 7.0170045 -0.9279629 1.2641733 -2.1232321 -7.2478957 5.3025956 0.8754708 -2.2673151 -2.969182 -0.020355167 3.0457673 3.9270778 -4.875679 -4.717136 0.44814825 -1.8909523 -5.648597 0.9968239 1.1859059 0.3228816 1.679343 1.9285493 3.2193384 3.641691 -5.2705603 1.2343218 4.595103 2.8757148 -1.5186926 -2.4095998 -9.937747 -4.0746136 0.3584255 -5.9799237 3.5023463 -6.3111444 -6.013905 1.1196156 5.864665 -2.8650293 -5.563403 4.30956 1.5344323 -3.1432436 1.5172367 -1.8005756 4.755966 4.6380277 -0.9646261 3.9029434 0.8059028 -4.9247727 -1.348782 -5.0237074 1.373806 -5.657118 -4.720142 0.7982807 -2.993806 2.186416 -3.7427914 0.409522 -0.6378981 -3.5106893 9.808583 9.296044 -1.4834939 -2.2055845 0.31740645 -1.570973 -6.0098205 -11.826019 -4.7452188 -2.042258 3.9510782 2.3190718 -5.9441166 -7.814177 0.749321 8.69181 4.049706 3.1798162 -1.4964216 13.686789 0.7059012 -2.2917955 -9.598857 4.3565655 -2.4365532 2.1771877 7.1562715	Cortancyl is a steroid ester, a 20-oxo steroid, an acetate ester, a 17alpha-hydroxy steroid, an 11-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a prednisone.
5460111	0.6686188 6.690734 0.6084944 1.7070229 1.2850587 -11.316182 1.1704249 1.5133646 5.6341543 3.0615625 0.79442334 -4.152105 -4.0667415 4.2109385 1.4338726 -0.704845 2.5367126 -2.6973546 -13.476224 6.830159 -3.9594045 -8.26698 -6.8736067 -2.2653272 -6.015206 2.5490937 -0.2621134 3.212977 -0.11537264 -2.9649243 0.15178774 0.73408985 2.6763225 5.0479975 9.154922 0.08533779 -2.342988 5.130946 0.20740563 -0.76483643 -6.483569 2.9093416 -1.4617571 -0.3693747 -4.0693264 0.70797455 0.7554227 1.5959214 -1.319471 7.2701573 4.278772 -1.5436714 4.357083 1.4044985 7.6630135 -0.16246489 -2.455316 3.2270625 -3.5392838 -2.967205 2.5038543 -4.046498 2.4080603 5.541064 -2.8177733 0.1901248 1.3952507 2.7125964 0.16942126 -2.4610085 0.967093 3.9991765 -6.48493 2.5712583 1.4983358 -1.9170076 -7.590807 5.857126 -0.29332012 1.4905527 -3.1108289 -4.1532917 -2.6257293 0.9538666 0.38177186 -0.95787615 6.0297446 1.3965003 4.6347127 -2.2654614 -1.3130288 -0.9403142 0.5951735 1.0056027 -1.9666721 -1.2713559 6.426187 -0.18446201 1.4538027 -1.2881887 6.083466 1.5714307 -7.411228 -0.35892743 4.0103364 0.054582022 1.3904442 1.1645279 2.2377758 3.2287078 -4.2545185 1.3927418 1.1626828 -0.6811987 7.865386 -4.2700944 -1.4017092 0.7176484 5.0387425 3.7197545 4.969968 0.6925217 -9.922597 -0.89627206 2.3863962 -8.132524 8.788346 4.671154 -5.5604453 4.849152 1.6998341 2.554915 -5.87775 7.695801 12.471264 0.7755842 5.436937 -0.8709322 7.5088186 6.17215 -1.679817 0.22149941 1.3967744 2.5342038 11.207458 -3.2656758 -4.232356 9.671734 -6.925543 2.1880386 6.473298 1.7205359 -6.16772 0.8111243 -1.2330014 4.6717978 10.159049 5.8042865 9.030699 -3.1580122 -7.320774 0.51474804 -6.4071846 -0.10787329 2.5181146 -2.753253 14.5446005 2.9186723 -4.8674994 -1.169464 4.4637766 5.835073 5.2568483 -2.1233208 -1.4824151 0.35071087 7.522925 4.573062 0.8872017 0.26780587 -5.3570166 0.58718646 -4.900051 -1.5655513 2.8486905 -0.9566775 3.5520093 -5.4920697 1.9505135 -1.8447657 3.6214871 3.726072 2.2027216 1.6879227 -0.41316104 5.220454 1.4438854 0.112522945 -1.4297464 -0.088708684 -2.2297592 -2.4053936 4.6426053 5.3499184 4.0215116 0.78151965 -1.2023826 0.46016827 1.2709198 5.0943303 1.8956317 -0.0284069 -3.6990037 -0.76979744 -2.2291632 4.1101685 -0.9790262 2.0626383 4.564768 -3.043291 -2.8260198 -2.8193405 -0.028214633 5.589097 -2.3086762 -6.430297 -5.8037367 -0.2252788 1.6135492 0.85749197 0.31381613 2.43102 0.54297733 2.6440518 -2.5392418 0.048441205 6.2832336 -1.2262167 -4.9204288 -2.9056501 -2.065193 -1.2921125 -1.1425004 0.058031306 4.7846804 0.26493952 -0.61466146 -3.859936 0.3760913 -1.4922254 1.7166522 1.4166641 -2.8487692 3.511837 2.9345224 5.349079 -0.7610778 -8.805719 -2.9306884 2.226653 -3.8682306 -2.2581778 0.6679977 -0.39330783 2.5243118 -2.7227602 4.8919644 1.2615747 3.0860481 -0.93458164 0.31179696 1.9810666 1.7485974 -3.5748138 7.5022492 7.69735 -0.5386232 -6.125931 2.4546137 3.091804 3.0456023 -3.9629407 -0.8386682 -0.36964196 3.6220815 -6.3698554 -1.3268677 -2.1927404 4.6177754 0.6667604 1.907547 -5.3858385 7.2030673 -1.0845733 1.6419779 -6.017777 -1.9509537 0.118666194 3.5663776 3.1483605	D-galactosamine 6-phosphate is a galactosamine phosphate that is D-galactosamine substituted at position 1 by a monophosphate group. It has a role as an Escherichia coli metabolite. It derives from a D-galactosamine. It is a conjugate acid of a D-galactosamine 6-phosphate(1-).
24779279	6.4150753 9.558877 4.4193635 -11.915058 7.773634 -8.691618 -5.014074 9.827444 -9.278327 7.123962 14.659889 -14.18961 3.4436674 -0.09740141 -1.5503482 -8.9938545 -3.0018103 10.6139765 -21.051643 0.2103515 -9.65668 -8.332397 -0.61552185 -21.233593 -8.802268 14.209033 -1.0657191 19.494991 -11.495788 -12.421366 0.81821895 -9.253605 -3.78139 10.224706 15.766494 11.883892 -7.8324513 28.658318 -3.8695335 10.787584 -5.7447815 -15.810235 -4.144906 -6.8947296 -20.427443 1.9222486 0.08268717 2.9383452 -0.86256266 8.112586 16.02877 4.212391 13.024715 6.96304 11.286194 -15.351317 1.947189 -3.1015368 -2.1948535 -8.789571 -2.031044 -19.879469 3.8813488 23.268396 10.482819 2.7263417 0.43060976 -5.1782765 9.555561 -6.091933 -0.49904847 -1.1883295 -10.027586 11.942944 -2.5983112 4.3601522 -6.972992 12.009994 3.8141956 5.3008494 -11.332157 -2.1305435 0.3478071 11.288191 1.9071585 -0.6918207 9.012537 7.296963 24.90383 -10.525765 1.6837336 10.578725 13.208275 -4.5533433 -2.981012 -0.21459475 7.2407446 -1.1888981 12.526155 14.058404 11.331536 9.39773 -7.729312 -1.3335079 -19.561602 8.310919 4.3213735 -2.8140745 8.677959 20.984993 -12.291666 7.45604 -18.942995 -3.007978 6.306586 5.0987177 -5.2699337 6.171208 11.287437 16.402437 24.53035 4.570046 -13.743775 0.045594472 8.830593 -36.111874 19.151358 24.113987 2.0356011 16.435097 21.532507 -14.759634 -9.234466 9.491703 14.281797 -1.9233347 9.606794 5.2592607 26.466927 2.1557922 -12.830361 3.0879257 0.6219418 7.9093523 23.227709 -28.400955 -6.161788 23.910032 -17.612055 2.0793223 7.288227 1.0991567 -16.799816 4.0480375 -10.400125 9.2377405 9.245233 21.909513 29.85822 -2.7219667 -18.120682 7.217355 -13.237948 -14.074443 17.31588 -0.15527438 10.120953 19.045078 -10.232129 15.2380085 12.908866 19.661114 -1.4226657 2.3440714 -4.4986734 -2.0397213 30.360437 8.515809 -19.792744 -23.271332 1.9530832 4.6105423 -9.4376135 -3.0889466 13.481196 8.600182 -5.909796 2.8074505 8.457719 14.608676 6.9013596 26.930676 -4.2464695 -2.6079462 -0.6323037 1.6370484 1.8479978 12.305002 7.5764937 4.01458 -14.630703 -2.2517996 6.4279 5.9066224 7.234201 -10.072362 0.8951035 -1.099171 1.8915907 3.5941327 -10.4064865 -3.0405753 7.3122234 -16.576986 -2.7177277 -0.36452442 -9.837826 0.25821042 19.577728 -5.907263 -6.587862 11.820316 -10.492794 7.2675495 -33.061813 0.8527781 -10.956277 -1.0174572 -8.50293 11.484173 4.3600626 6.87139 -9.3856945 -11.082635 4.2720466 1.2084157 22.946789 -1.1638199 -10.504519 0.31466627 -0.9052963 -3.2890635 7.360693 -7.2816944 7.6380486 6.0148745 3.6070278 -3.2001536 -5.3838983 14.844467 8.727913 1.1977271 1.1718622 1.913845 3.076701 -4.197854 10.564051 -14.999551 -12.1242895 -8.920661 5.9514575 -10.107586 -1.2162846 -10.401529 16.401337 -0.6016356 1.8550296 -11.636223 13.749568 -6.6716084 -10.211916 -5.408595 6.1248584 2.634569 5.584328 23.056953 -6.409473 -11.284845 13.610235 -7.915637 -5.900887 -3.9691665 -9.290177 -3.709425 16.497787 7.5147257 5.672911 -5.1983833 10.440999 8.564417 15.679827 6.6580973 11.859968 -3.443871 11.418349 -13.733543 4.0888395 4.4142113 7.1405926 10.898156	1-tetradecyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-32:1 in which the alkyl and acyl groups specified at positions 1 and 2 are tetradecyl and (9Z)-octadecenoyl respectively. It is a phosphatidylcholine O-32:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an oleic acid.
126456506	0.13412255 2.7218246 1.3851162 -2.424335 -2.7618992 -4.9327607 -0.120429955 1.4470265 -0.75868 1.6708245 1.7128373 -2.2519395 -0.15928316 -1.9945399 -1.3090045 -1.2680101 -0.22026247 -0.45153576 -4.2025557 2.042885 -2.9144535 -3.9587893 -1.5301639 -3.081115 -1.6956016 0.74210775 2.2846134 1.901337 -1.4558922 -2.5287113 -0.9438176 -3.138767 -0.24277915 1.5987375 1.9751493 2.176443 -0.6606407 2.1501317 -0.01088281 4.112764 -1.6315265 -0.12932667 -0.0029082969 -0.43908098 -1.8798535 1.0053862 -0.08195654 1.1864421 -2.0297549 2.1038213 3.408194 0.7908249 1.4011286 1.8219945 2.2737043 0.41564244 1.1072994 0.2745588 -0.5198843 -0.662492 0.17293325 -1.6977651 1.5346473 1.4814218 -1.7391565 1.4952854 2.6533682 0.38610008 0.58163244 0.21298511 1.3183368 2.8426476 -2.632155 -0.6029342 -2.057685 -1.4219286 -2.4327967 -0.033415735 0.3907868 1.5042999 -2.546414 -2.8450027 -0.611853 0.62225753 1.9604089 -1.7403041 0.4930106 2.4902773 2.1821196 0.7661441 0.14379805 -0.3438701 -0.7759122 1.9596577 -0.41676086 1.7857825 1.1175853 -0.36292768 -2.1916933 -0.41111204 2.2561474 -0.28239924 -2.3197532 -2.8293076 -0.6712457 -1.4657946 -2.285562 0.9798809 0.26051772 1.2635896 -0.83504605 -1.5993824 -1.7340375 0.32183343 2.1201699 -0.4968434 0.060717285 1.3518811 1.3165272 1.6574609 1.5443033 -0.25793844 -2.673886 -1.2463413 0.075035244 -1.6610532 3.0051384 3.8100247 -0.36801097 0.5821726 2.4731102 0.73004186 -3.2140052 2.23845 3.2262485 0.70254064 -0.10161563 -0.5473023 5.6852446 0.3511249 -1.128121 -0.35772097 -0.2884493 3.0529723 4.7736616 -4.7413416 -0.36451325 2.322785 -0.15399832 0.9548827 0.53875816 0.4459936 -3.2476063 -0.39759994 1.2933838 0.88223445 4.0590725 1.8305517 2.7205975 -0.41093335 -3.9925196 0.8273692 -0.6060861 -1.9681444 0.77906084 -2.2961166 4.6147237 0.99439454 -2.5080452 1.1384053 -0.10613929 3.002651 1.4763373 -0.3683127 -0.5408346 -0.40378475 4.233008 4.3941965 -1.193361 -3.9644084 1.1955023 -1.0312086 -3.4478178 1.3599782 0.92284894 -0.5273589 -1.571604 0.9581504 1.5315808 1.4771297 2.9066098 3.6580696 0.9072535 -0.4951196 -1.4897074 1.1872088 2.3267643 1.2828373 -0.08839878 -0.9635206 -2.1099393 -0.38450128 1.6184311 2.6663997 0.35283667 -0.9813 0.7989861 0.7994442 1.9629928 2.2218745 1.4550536 -0.33905983 -0.07045178 -0.058916777 1.2916843 0.46694487 -3.0816226 -1.0675936 2.569988 -0.32233092 0.090558596 1.7515345 -1.4554478 2.5821483 -3.9741938 -0.18635026 -0.49932736 2.0690422 -1.951514 1.439523 0.9594907 1.7971383 -1.6516927 -0.5260464 1.3321934 -0.8838302 1.6510398 -0.67010736 -2.133152 -0.74433887 1.0848066 -0.14492106 -0.022830866 -0.89758295 2.752595 -1.23898 -1.0616008 0.66417027 -1.4501541 0.73700464 2.7944043 1.4974442 -0.874455 1.3234583 -0.4367152 -0.89425206 1.6956455 -2.1454146 0.65557843 0.11285299 0.39453807 -2.901701 0.44065621 -1.1607287 -0.26967192 0.71279085 1.0474919 0.6438762 2.44039 -2.413538 0.13092598 0.8357631 0.38324618 1.7145727 2.8345757 1.5259565 -0.078310415 -1.5903406 -0.9115991 0.005299151 -1.567906 0.684098 -0.40455604 -0.5404202 2.627452 -1.0897975 -0.058376867 0.6225007 1.7961905 0.56655 3.93863 -0.68075836 2.6728063 -2.4584138 -0.31409654 -3.3076625 -0.6161755 -0.37785572 3.359545 1.2068363	(S)-3,4-dihydroxy-2-oxobutanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of (S)-3,4-dihydroxy-2-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-3,4-dihydroxy-2-oxobutanoic acid. It is an enantiomer of a (R)-3,4-dihydroxy-2-oxobutanoate.
126456529	4.541249 6.313189 2.742111 -2.5011728 -2.68326 -8.403747 -1.0449607 2.4717762 3.826034 4.0713096 4.405561 -1.3813143 -2.605375 2.3520694 0.01422669 -2.2330673 2.9709442 -0.96769893 -8.770129 4.0194783 -4.6278834 -8.672503 -6.9195557 -1.612583 -6.249249 1.9828947 1.1491737 4.691385 -1.3901682 -3.3287926 -1.355053 -2.2213495 1.233993 3.8527558 7.5787387 0.68176436 -0.55307305 5.006769 -1.5036867 0.42625943 -6.252684 2.1446333 2.1091406 -2.0577683 -1.883055 1.7938269 1.6278952 0.08234717 -3.0258942 1.7765472 6.187149 -3.5233607 4.603018 1.5964497 5.32542 1.8033412 -2.508705 1.979951 -4.154643 -1.1705277 4.3249516 -2.9673967 -0.050015897 6.2627025 -1.0631536 -0.17041185 2.1502032 1.3110777 2.2414658 -3.4988108 -0.512426 3.562939 -5.961833 0.48899204 0.7761257 -1.4877361 -6.0734468 4.267027 1.0109478 1.8272978 -2.3551211 -5.060499 -1.5971359 -0.00057579577 -0.1808709 -2.7804139 4.752516 2.4261649 4.8679895 -0.6535232 0.8043323 0.38775596 -0.8497133 0.03368792 -3.9929852 2.435486 5.606675 -0.06170857 0.37910056 -1.6383694 5.143713 -1.0865815 -6.123633 -1.8322624 1.84126 0.37002897 -0.9760525 -3.1723242 0.84247065 4.2133455 -4.0816727 -0.21892838 2.5208278 0.12164241 9.394453 -1.7819413 -0.9199707 -1.7950147 4.486281 2.6849165 4.827393 -0.825182 -8.77132 -0.9319892 2.9692736 -8.495703 6.411544 5.3011656 -1.935962 4.7653165 0.82482725 2.2615397 -7.237212 5.4485145 10.091395 2.2805674 6.4270816 -0.3166102 7.891775 4.6058197 -0.3320655 -0.35628152 -0.6737781 2.5322256 6.6281695 -5.30401 -2.5047634 7.797923 -3.2665942 0.939883 2.8073554 3.2029934 -6.569095 -2.0682468 1.1866555 2.7889166 7.926548 5.227782 5.6934996 -2.2919884 -6.9182196 1.0958487 -4.7000012 -2.6447701 -0.2719836 -4.086424 11.100295 2.808603 -8.204356 -0.08497234 3.615937 4.912289 3.1444385 -1.6538657 -2.266391 -0.8455953 6.0129733 4.795111 3.039631 -0.07989696 -3.0457094 0.8887848 -6.3418164 -0.0668011 0.37039146 -1.3631635 0.7713088 -1.4433012 1.629274 0.07977369 3.6416862 6.022159 1.3322365 0.73339766 -1.542721 2.1673853 4.916483 -0.08627406 -1.7485926 0.80671513 -2.9165318 -0.75942415 3.6950908 7.424565 3.1954968 1.2246857 2.2866228 1.6240582 3.7258663 6.2794886 0.6027717 -1.5617138 -3.668707 -2.8018596 -0.40879092 0.6148961 -0.44203576 0.4050363 4.523323 0.99717987 -0.76401556 -3.5817118 -2.0446804 4.396806 -2.842869 -5.5598245 -1.9877573 0.6707227 0.21209179 0.08160333 0.7727168 1.9167392 0.83430207 2.2189345 -0.50291646 -0.93197685 4.9058166 -1.4393635 -2.8563602 -3.0228179 0.87200683 -0.6933038 -3.3582587 -0.73287845 4.30738 -1.4480354 -1.1279435 1.4882524 -0.045300566 -2.4877694 2.8843708 0.20795342 -2.051663 2.0386963 1.7462406 3.2867064 0.3988659 -5.6502705 -0.72651786 1.2914344 -2.105057 -1.1602223 1.6961718 0.026766554 1.2065961 -2.2300994 0.40863588 -0.8381722 3.063995 -1.8371334 0.842889 2.1183069 2.9723663 -0.031853244 7.4872375 4.8626957 1.813344 -4.582355 -1.2501731 2.4565291 0.96458876 -4.3280997 -3.1043284 -0.1549991 2.711144 -6.1064568 -2.6672163 -2.6996474 3.7433333 1.6149594 4.9806294 -2.7435503 8.761845 -1.4948277 -0.26626 -7.080687 -1.4818932 0.018951133 5.612832 3.9231753	(2xi)-3-deoxy-7-O-phosphonato-beta-D-threo-hept-6-ulopyranosonate is a carbohydrate acid derivative anion arising from deprotonation of the carboxy and phosphate OH groups of (2xi)-3-deoxy-7-O-phospho-beta-D-threo-hept-6-ulopyranosonic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a (2xi)-3-deoxy-7-O-phospho-beta-D-threo-hept-6-ulopyranosonic acid.
118796910	-3.0533557 4.6962953 -4.11117 0.8594558 -1.65554 -4.164381 -2.8771968 1.0784494 -1.9554116 -0.060053267 2.2190552 -4.2180257 2.1664038 5.526174 2.9137878 -1.2650795 1.1528926 1.7113416 -7.9820347 3.9843078 -4.7071333 -1.976896 -0.5397606 -3.0838404 -2.8030891 -0.96891785 -1.3488162 5.3449454 -1.6229404 -3.969024 -1.7220032 -2.5770855 2.4834518 3.129386 2.9888253 2.5328104 1.5573529 0.5875593 -0.9032519 0.25681064 -0.43948996 1.1312085 0.22334442 -3.652935 -1.9287344 -3.3820016 5.2363253 -0.9413065 0.10512908 2.6586351 5.299995 -0.18086103 2.804089 2.1094785 -1.1886975 -1.7526839 -1.4678844 -4.437683 -3.3317232 -0.37121904 -1.9240017 0.45754352 -0.0635274 2.9874775 -2.9181736 2.36672 0.4889723 3.4579484 -0.45392185 -0.4776162 -1.141964 4.1660647 -2.4600427 -1.4607667 -0.19009918 -0.94835913 -4.3091984 5.8259134 4.00819 8.76651 1.7656657 -0.5879905 1.8981918 4.0938783 -1.9538889 -1.9628493 2.9799917 -3.237914 6.016317 -1.9931687 -1.3016983 -3.4259171 -1.1583347 0.59907645 -0.8012234 3.3343728 -0.3692271 0.76343113 -5.159503 -1.1697345 -2.235244 -3.41514 -4.680694 -2.0837984 5.117737 -0.7585791 2.5462759 -3.7120185 -1.3977206 2.1993613 -0.8061402 -5.2733536 -4.3801765 -0.87979674 5.56155 -2.545927 3.1177812 -0.21581736 2.7337108 5.665728 1.1446989 -1.084797 -6.2392826 -0.32814357 5.6067333 -6.909714 5.9067173 4.24353 1.7628775 3.3336728 7.32283 -2.777398 -6.885644 1.8781546 7.0218945 1.6584678 -0.7279027 -4.338882 2.0232382 6.3718877 -2.72674 -0.5581305 -0.2338234 4.4078007 8.582168 -3.926431 -1.6136047 2.1420367 -4.7635875 0.8983357 4.962515 -1.5730175 -12.921969 1.9455593 -0.103727266 -2.2510169 4.923059 0.3125384 0.12034252 -7.231905 0.4617488 1.5799404 -3.8445816 -2.9870145 3.1213946 -4.1866856 7.7789583 3.7405572 -2.8753245 -3.4090326 -3.4066234 0.9202148 3.957525 -1.4223205 1.7730821 -3.4358785 1.3813775 1.384792 -2.200325 -0.88986206 5.1540847 -1.0661618 -2.7272606 -2.1965778 3.8079348 -1.9125587 -5.7472734 5.004453 0.6763678 0.1558377 6.7621584 2.0393348 -0.34331208 -1.9731483 -3.1417098 -0.34283063 4.3597784 -1.1171504 -0.41901755 -0.6498946 1.7838641 -7.69709 3.2683601 3.3204112 0.0062590316 1.9086243 0.8110606 -3.1251245 4.263549 2.6986268 0.34626094 5.628118 1.5789412 -0.56632775 5.1733937 1.3659768 -1.3917527 3.18157 -1.9566156 -0.92945886 2.8744898 -8.763407 -2.4829516 -3.170579 -7.8675723 -0.41672987 2.2319512 -4.0004535 1.4353554 -1.084543 1.6487496 6.2532263 3.5831606 -1.1111739 0.23066932 -1.887454 -0.112782255 1.1041888 2.166756 -1.0791548 0.9237253 -6.0942183 -3.7072787 0.49646994 -0.3180942 -3.0702865 1.9560337 0.4694836 -3.798665 1.1897358 3.8526244 4.127552 2.1361744 1.3467717 -3.6240451 1.9106278 2.8733876 -5.384324 0.6593932 -2.702261 -0.972154 -0.93483883 -6.3177257 1.7962904 -5.4369645 -0.05679863 0.09159535 0.019875422 2.5408673 2.6658914 1.6531333 -2.5444815 -1.0139555 6.31522 7.337017 -4.011695 5.3854284 4.5027137 -0.14175719 -3.4149373 -5.646599 -5.581085 -5.131883 6.788462 5.721134 -4.010785 -1.3012946 1.1420158 4.943803 -0.89391553 1.4645383 0.6072611 6.7794943 -4.369216 1.7467206 -3.0006444 1.25153 -1.1001319 -0.4127609 2.119993	Indolmycin(1+) is an organic cation obtained by protonation at position 3 in the oxazole ring of indolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an indolmycin.
5288227	2.2568085 1.5597277 1.8925924 -2.9257116 -2.58945 -4.13383 -1.0806291 1.4064577 -1.4693522 1.7940136 4.637809 -1.1804383 1.5617825 -1.2838448 -0.268582 -2.3418283 0.915002 -0.03924282 -2.1596212 1.6895124 -2.2266402 -3.253469 -1.3809617 -3.7497854 -2.221392 1.0972326 2.9506373 4.2607865 -1.6042755 -2.9384181 -2.3079567 -2.6150365 0.054740284 1.9854219 3.3975601 1.2569929 0.8920734 1.7965086 0.8741577 3.4531589 -0.923751 -0.42726624 0.5357617 -0.68364275 -0.68534863 1.7205755 -0.069342494 -1.0566493 -1.784178 -0.5950031 3.7104013 0.15114139 0.50644594 2.2072957 1.1155885 0.39889336 -0.1948427 0.28198618 -0.76051307 -0.1282349 0.9879148 0.37517098 -0.6654406 0.7734817 -0.80114996 0.97316533 1.5974743 0.7733136 2.6113288 -2.2608943 2.5876153 1.4314784 -3.011034 -1.5613782 -2.8353837 -1.6474625 -3.8139272 0.5136774 0.7964759 1.6664745 -1.8228434 -3.0777047 -1.4343436 0.78202015 1.0572392 -0.7180186 -3.6147227 1.2587404 -0.10651054 0.6009515 -0.3450153 0.9364614 0.0222819 1.7219474 -1.6631956 0.19011761 0.88607764 -1.4860637 -1.9194452 -0.083245575 1.9339285 -1.6189442 -1.4666172 -1.361056 -1.673552 0.4037277 -0.4882009 -2.385263 0.83299947 1.0252091 -0.27996597 -0.5479698 -2.8028834 -1.2477049 2.640606 -0.32858178 -0.5426432 1.0427927 1.5636203 1.6943991 3.183605 -2.2386894 0.9123472 -1.7465942 0.90751064 -2.651067 2.558185 2.4911866 -0.7297623 0.53371745 0.41851023 -1.8068397 -3.390982 1.648604 1.3420467 1.1787999 1.2884831 -1.5531456 4.0382943 1.4546548 1.3000178 0.14358449 -0.19672124 2.1460888 2.2109475 -4.2124205 -0.7887014 2.2023787 1.1858952 -0.54083717 -1.1648359 0.6444597 -1.2821553 -1.3687971 1.2695124 -0.3374715 0.61185205 0.7405784 2.099617 -0.9362866 -3.511024 1.9811755 1.079019 -1.7544574 1.2351637 -2.9624631 1.6549914 2.8088298 -2.4535115 0.550219 -0.31291053 2.9932644 0.18209507 1.2687025 -0.20472026 -0.42615286 1.577008 1.779778 0.9743823 -1.6168044 2.4878078 -1.1385212 -3.043321 0.31219068 -0.28618646 -1.3193378 -2.8753014 1.2517451 -0.57399166 1.4039537 2.8533158 2.9692707 1.1720636 0.56805396 -1.5559192 1.5408101 3.5534391 -0.364053 0.42289782 -0.4354188 -2.2473543 0.1900081 1.0462438 2.4837012 -1.0947516 -1.457374 1.9682939 -0.17806327 1.735533 0.29970694 -1.4581169 0.111508764 0.96579814 -0.90745854 2.7248604 -1.3052534 -1.7065282 -2.9223118 0.6853888 1.1312641 1.1730974 2.4128604 -3.1163037 1.7091545 -2.254544 0.9841304 0.3870207 0.78673875 -1.0398145 0.4442391 -0.020621937 1.8185631 -1.2389728 -0.87864506 0.2972101 -1.5679083 1.2717223 -2.5770879 -1.6122806 -0.62195516 1.1895148 -0.39126733 -1.5173924 -1.1652088 1.358573 -0.20395936 -0.29409063 2.001715 -1.0864525 0.49269497 2.1828463 1.3175485 -1.0673457 0.6238496 -0.65923965 -0.4792169 2.5148783 -1.5158849 0.5650263 -2.4860587 1.1692561 -1.8688678 -0.24253383 -1.0528628 -1.2926852 1.8230962 1.5277205 0.5642689 1.5026692 -1.606093 -0.5569645 0.06472983 3.1558938 3.5893724 -0.34748942 1.1537287 1.5827534 0.0012211651 -1.5409111 -0.3482518 -2.7312527 1.9593735 -1.3939867 -0.98579395 -0.018912315 0.5649134 1.0366827 -0.94081086 0.328952 0.8657213 3.4906607 0.9043131 0.1564022 -0.87809014 -0.6543175 -1.407087 -0.7159561 0.03464347 2.6367302 1.6268625	Maleate(2-) is a C4-dicarboxylate that is the Z-isomer of but-2-enedioate(2-) It has a role as a plant metabolite. It is a butenedioate, a C4-dicarboxylate and a maleate. It is a conjugate base of a maleate(1-).
70788971	-9.057079 23.927938 9.887276 -10.011601 -11.908076 -53.99547 4.3347664 -3.8673108 23.148773 12.251972 8.351562 -14.15996 -21.309885 8.704501 7.9574146 0.9599197 16.60291 -20.652412 -61.18559 34.11794 -18.195335 -52.031498 -32.45727 -16.735592 -18.172997 8.498616 15.751907 22.487045 3.4842727 -22.188278 11.107637 -17.92802 2.747765 28.046463 40.153633 9.469982 -16.05105 28.507074 0.92671627 4.18972 -29.449177 17.566463 5.4790807 -1.188319 -12.064465 -0.50194955 -2.5832114 22.15074 -15.062562 51.47125 26.654882 -6.5307646 25.071075 11.736004 33.208218 6.460959 -2.7914424 38.42241 -8.083096 -9.388518 20.821922 -23.082502 9.842265 28.839613 -22.292763 -2.758249 24.294857 9.693968 1.3590813 -18.047619 2.0500925 14.6045685 -35.671913 4.6613264 -0.7696328 -13.583902 -40.633854 28.257532 5.346033 11.944075 -32.160027 -23.96989 -13.937604 12.602033 21.102835 -16.27634 21.993975 9.49385 30.721432 -2.0532365 -0.5169723 -2.969446 -1.7103789 17.682377 -6.751022 7.1603785 23.609093 3.8594515 -10.646621 -12.824744 30.492002 -5.8156967 -39.319115 -12.033521 21.178543 4.496077 -16.658117 7.9362507 1.3339053 22.921408 -21.491451 6.2878127 1.7471914 -3.3200195 41.17212 -25.733862 -14.091673 20.673708 27.98365 21.680674 16.403923 11.022221 -31.002853 -10.883322 25.572086 -45.221077 40.667267 34.818687 -31.26292 22.83025 0.94712317 22.32398 -49.57259 44.88819 59.328007 2.5402942 6.4279943 -7.314975 60.52242 33.98541 -19.13321 -4.0953426 6.050169 18.96581 56.79529 -37.576122 -20.758398 44.117348 -26.169794 2.6936972 9.185235 17.175474 -34.81088 13.556228 12.935419 11.881386 53.610397 31.342243 52.406326 -14.728033 -50.562683 -5.0423656 -28.057634 -3.732807 8.671078 -10.569849 72.33453 18.993965 -35.94747 3.015127 18.970173 28.7403 26.62415 -7.534261 -13.009578 1.815709 54.278675 48.096405 -15.973799 -10.479889 -23.196203 -2.32346 -31.9908 13.331958 7.4946833 -0.6008352 1.9089895 -11.562944 16.760136 2.1642544 25.622267 19.055193 13.210325 7.7411494 5.875334 20.594738 19.16121 6.842135 10.656662 3.2015216 -0.7289929 3.1438138 17.008314 34.972378 15.643375 -4.36721 5.528743 -4.010623 3.3675296 19.365032 14.561355 -5.4076614 -17.41878 -5.241171 -3.5057943 20.943268 -13.726464 -5.088303 20.197733 -9.093018 0.39703745 6.036064 -10.091712 32.937256 -25.881468 -19.715929 -23.1473 22.340393 0.2494877 22.009077 3.57662 9.814167 0.83239836 -0.7852657 3.4802654 -1.3439693 21.333485 2.312237 -42.617626 -26.581821 -1.5823759 1.461867 -3.8827064 -7.8158913 24.451735 -1.4234974 -0.9836613 -14.144608 -14.324274 -2.6163588 18.738749 10.584157 -15.212115 17.773203 11.708136 15.175475 6.990951 -32.026012 -12.125351 10.149346 -17.039639 -21.709309 7.453791 -1.2186475 5.065045 -9.014265 20.40621 14.034563 32.371834 -15.653776 5.818845 4.915985 -4.341681 6.9370704 41.993088 37.58512 -8.731551 -16.925335 13.971753 16.31258 -6.2726483 2.0923629 9.004731 4.8253403 28.651094 -22.892672 -18.272072 -2.8997347 31.83687 5.555882 26.13152 -29.262596 55.267353 -12.86114 2.773939 -53.870922 -10.3689165 -12.754915 28.14689 17.453192	Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino hexasaccharide consisting of a chain of three alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->3) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-galactosaminyl residue. The carbohydrate moiety of ganglioside GT2. It is an amino hexasaccharide and a galactosamine oligosaccharide.
12021	-0.45989296 0.76862276 -0.007672727 -1.3076316 -1.4609636 -2.132926 -1.1420754 -1.8806254 -0.22711907 0.14943992 1.9639027 -1.2385976 0.8101475 2.1010163 -0.1723321 -0.16744046 1.3165992 -0.5387316 -2.4523501 2.192851 0.7152526 -0.032604635 1.0568908 -1.0336227 -1.4606043 -1.8980036 -0.43398345 1.7848693 -0.1026542 -0.904945 0.46007422 -0.49167937 -0.5603232 2.073909 0.72396564 1.3764659 -1.6431737 1.6324041 1.6113943 0.63249815 0.038583875 1.7557526 -0.8087892 -1.1949077 0.29903036 -2.1388223 0.052445713 -1.0047996 0.7168381 1.4313097 1.6354872 -0.7609402 0.56750816 1.4268105 0.41700825 0.6239736 0.6264431 -1.3761173 -1.2990378 -1.2508967 -1.1404943 -0.966848 -0.7960011 2.6219962 -0.99866873 -0.5128901 0.8406014 0.5898409 1.3569963 0.81750965 -0.08010028 1.3484772 -0.8570986 0.70126724 -0.4500352 -0.6403948 -2.8171196 2.2198393 0.16196969 2.46216 -1.3421618 -1.5181539 -1.2926528 1.4962889 1.5675497 -0.9148849 -1.8401895 -0.65097225 2.4425354 -0.083886966 -1.0684193 0.651394 0.75460654 1.8912656 0.35583955 1.1591718 0.7765135 -0.050880626 0.98171467 -0.9042791 0.5509411 -1.7561018 -1.3024536 -1.5760356 -0.47828394 0.7403852 0.23507251 -3.3761587 -0.5720944 2.0118396 -0.7232333 -1.2208107 -2.4561696 0.24146192 0.80569005 0.29734033 0.27116096 0.43693116 0.098710984 -0.9012599 1.4424175 -0.2941776 -0.14307469 -0.4230421 1.1946192 -2.908935 2.284361 0.14583832 0.09160212 1.1773703 1.2821763 -0.27397788 -1.889658 2.6680858 0.95913994 0.9663408 0.060710758 1.7154279 2.6546943 1.7118139 -1.3249241 -0.38235548 -2.0138767 -0.7014027 2.431826 -2.2348816 -1.167347 1.3980682 -0.71998805 0.8988206 0.25839844 0.4322006 -1.8862135 1.6877096 0.17397141 1.0328879 0.71049213 1.2580202 2.3955312 -1.5585506 -3.2477498 -0.15314437 -0.38848826 -0.5497396 0.87969756 -1.5647262 3.348444 2.524714 -2.844991 0.7353754 1.8123066 1.9388587 0.33936787 1.2624711 0.6122034 -0.51556027 1.9322646 1.8620467 -0.493223 -1.0665892 1.060141 0.15655246 -0.5080217 0.27832562 0.8579275 -0.6661352 -2.5430024 1.1634969 0.39137912 0.7665744 0.39193234 0.32432306 1.4007592 -1.7452167 0.05811939 -0.44342905 2.260511 -0.56923956 0.79932064 0.32195234 -0.84723693 1.222932 0.6478478 1.8185439 0.08749485 0.40425822 0.8311872 1.526834 0.8510485 1.8273897 -0.5489292 -0.6583662 -0.6892655 -1.0993872 0.42883793 0.59684503 -1.196817 0.81140864 1.4647088 0.8646786 1.129121 0.21837409 -0.39003283 1.3525233 -1.8466358 -0.003699541 0.79474515 1.1297652 -1.0136925 -0.5226613 2.035426 1.9017727 -1.4801471 -1.2463802 0.6069716 1.0509522 0.18124273 -0.21984059 -1.068203 -0.26568937 0.13592064 1.1179904 -0.07945654 -0.32863706 -0.9972506 -1.0873151 0.40158176 -0.026620544 -0.999078 -0.6593889 -0.088078946 -0.43738666 0.25775397 -1.4600623 0.6467619 0.60307956 -0.50810057 -0.45914048 0.3343624 -0.1324519 -0.8013195 -1.1170437 -0.6643721 0.34162372 0.69690394 -0.040373884 -0.5298309 0.48102468 0.1702641 -0.21098882 -0.28469408 -1.1864477 1.6905918 1.5232884 1.1786987 -0.42771617 0.22719882 -0.2390258 0.54435694 -0.13477497 -3.2632344 0.0285387 -2.3234708 1.0329342 1.2856686 0.23346476 2.1365538 -0.5401717 0.6886883 -1.3702112 2.1939418 0.07498111 2.475703 -1.6904913 0.09993684 -1.8688626 -1.0277412 -0.36916494 0.3190604 2.6893651	Dimethyl carbonate is a carbonate ester that is carbonic acid in which both hydrogens are replaced by methyl groups. A flammable, colourless liquid (m.p. 2-4℃, b.p. 90℃) with a characterstic ester-like odour, it is used as a 'green' methylating agent and as a solvent. It has a role as a solvent and a reagent.
2762614	-0.59881866 8.091422 -5.4941473 -3.2206688 -1.1626012 -12.736601 -8.410889 5.163422 -0.2747786 1.3843806 9.314007 -11.727342 2.2331715 14.081496 5.6132855 -1.3978237 8.461905 4.697484 -12.059929 5.4495597 -5.199066 -6.798242 -2.978711 -7.4538884 2.346006 -1.6076031 -2.8093932 13.936527 -4.222617 -7.385147 -0.7042187 -6.2597933 5.420267 6.958501 0.32895213 6.412753 1.9046804 2.7185283 -0.1888681 -1.3406513 -3.8894837 3.7470865 6.092462 -10.038819 0.3413313 -6.44664 10.357978 -4.985374 -0.06756297 3.8280041 9.76216 -1.234971 5.2096896 7.2213955 -4.160188 2.3301127 -8.237702 -6.4688487 -3.1693077 -0.49427065 -1.3806411 -1.1580089 -5.949936 2.481504 -1.3229084 -0.1545693 3.110986 3.0761719 -3.206572 7.033532 3.2950814 -1.4219377 2.3837678 1.3774524 0.27590373 -7.4975505 -8.467519 13.164981 14.879988 12.268709 3.969381 -7.6841674 0.93213457 4.3291845 0.13944916 -4.5684395 0.23426469 -3.7801228 16.198002 -7.510325 -1.0610347 -7.6767073 -3.5957298 0.6831628 -0.82761943 4.3090463 1.4716375 -0.61441237 -9.508695 -0.11848202 -4.172487 -10.546323 -11.443076 -1.6104447 6.463676 2.8841715 -1.3775866 -9.814081 0.081333935 4.309274 -5.8466835 -4.364749 -2.059848 -1.5640713 11.473849 -3.044373 2.5682006 -2.132655 4.5105753 9.951592 2.6444013 -1.2033923 -8.530309 -3.2272677 13.803282 -10.84811 10.803282 9.645289 -1.1613196 5.980017 5.3623853 0.514703 -13.554093 1.3595705 14.720619 8.703313 -0.4088975 -1.5037231 4.354253 11.971244 -3.2364197 -2.4652202 -1.2467451 5.418798 10.750214 -7.4205832 -6.309522 4.1708436 -7.3131423 -0.39956748 11.109477 -5.9264545 -18.17963 1.7686055 -2.3840697 -0.007991716 6.967095 -0.34914097 -0.8081273 -8.778098 -2.0122304 0.31125322 -8.409169 -5.998276 5.9304996 -5.823939 17.216354 4.97523 -8.04267 -8.678117 -1.2117519 1.5157241 11.153734 -2.366169 2.2084024 -3.606301 3.8969169 3.0705798 -5.7451415 8.078755 6.0740185 -0.5756751 -13.450038 -5.497392 5.0493836 -1.142648 -10.716677 7.8057566 -1.5845208 3.2792687 11.376424 -2.0885942 3.1171114 -0.5810648 -8.946814 -2.494258 9.55615 -2.8003192 -1.60991 -1.3751043 1.9029167 -14.861952 2.7546234 6.371208 2.4479947 4.162342 2.166903 -6.0418377 7.894369 4.5827565 -1.140789 8.866625 3.3904006 -0.9161368 6.7124724 0.6615415 -2.3115275 1.4067837 -2.1635861 -2.3132703 7.5996404 -14.17681 -9.964385 -3.1015894 -9.126294 -3.4294932 9.75773 -6.6444564 2.3302565 -6.3900495 6.81046 12.907309 7.523775 -3.7696726 -3.120251 1.4475118 -1.336028 2.60322 -0.2651114 -4.750687 -1.2177262 -10.876681 -11.667833 3.105611 -2.0424328 -6.379883 8.768913 3.009784 -6.4864306 0.13448794 7.734912 11.934613 4.428431 -1.4674076 -7.247674 0.36679003 6.062445 -4.690224 0.80591714 -10.411874 -0.3474317 -6.3796773 -8.039289 5.090725 -12.858133 -3.10849 -1.0861784 0.76060855 2.671698 4.983616 5.7262893 -5.211589 0.08542526 18.401548 14.86214 -5.931191 4.558803 7.415105 -3.3958898 -3.5840425 -16.55899 -11.425417 -7.7608438 10.658778 7.3263774 -6.886813 0.41305912 -0.69371533 10.085313 0.94573486 1.796141 2.3947935 13.548877 -4.101173 4.0099587 -8.965873 6.3718047 -4.825306 2.401892 8.834879	6-carboxyfluorescein succinimidyl ester is an N-hydroxysuccinimide ester derived from 6-carboxyfluorescein. A fluorescent cell staining dye, it is cell permeable and covalently couples, via its succinimidyl group, to intracellular molecules, notably to intracellular lysine residues. It has a role as a fluorochrome. It derives from a fluorescein.
104904	1.6854914 2.06338 -0.86016846 -1.1866307 -2.8603172 -4.70712 -3.3006225 -1.11408 1.5993314 1.9369515 0.900427 -2.365945 -1.2656183 4.462992 -1.0332249 1.581619 5.4775157 -0.64760625 -4.787002 5.175379 -1.902849 -1.2756552 -2.406832 -2.6468048 -3.2670724 -1.5082293 0.4988603 6.1484013 -0.5785008 -1.1873672 0.6616286 0.6554811 0.44363457 4.134064 4.60328 -0.7943897 -0.7499545 1.9165852 -0.9635921 0.030638138 -2.994564 3.02018 2.720431 0.8384303 -0.75314677 -1.7840526 1.2097085 -0.9657217 0.8143331 2.849276 2.9473646 -3.0432267 1.9140893 -0.2581101 0.93881404 0.76407504 0.015100007 0.68811226 -2.6769924 -1.2782993 1.1195065 -2.203477 -1.3077638 6.0658045 -2.0695949 -1.3616037 -0.03204701 2.2803397 1.5830312 -0.90194273 -1.418767 3.5937672 -3.100113 0.19105858 0.671052 -3.2724936 -4.8912168 5.3537908 2.327175 3.3628476 -2.9903357 -2.424689 -1.2873178 4.1217394 1.631297 -4.135917 1.7693846 -1.4744397 6.2568026 -3.5398664 -0.3310898 -0.35742652 0.04212916 2.5276031 -2.2696624 2.424212 -0.10692828 -1.065482 0.15613243 -2.1160893 1.6549925 -3.3302803 -4.928815 -0.8803154 3.6463237 2.012378 -2.2478063 -3.8758774 -4.170691 4.860487 -1.5194516 -0.633127 1.6829586 0.019373462 4.980302 -4.4956408 -0.15148272 2.4690583 3.690741 0.8146295 0.8307984 -0.13818105 -2.504809 -0.6866923 2.9411235 -5.960378 6.582164 1.808973 -2.458664 3.3365283 2.5441418 1.0504999 -6.565113 4.7608356 5.929248 1.0031757 3.2396264 2.0937533 3.0580232 5.0023317 -2.0783389 -0.14316124 -1.0127945 0.78117055 4.346147 -1.4116439 -3.680066 5.751626 -2.4385293 2.2461383 1.2907883 0.8076974 -3.6392672 0.7645058 0.4518507 -0.3390963 3.994697 2.9982977 4.253557 -2.7899146 -7.794274 -0.9485666 -4.6222253 -0.7531989 -3.750065 -4.4077196 8.324874 3.6109612 -4.3835764 -1.0364476 0.27745003 1.562025 3.2841406 1.603994 -0.03679554 -0.5136347 1.5230021 5.558968 -0.7834762 1.828459 0.99874204 1.3819683 -2.243372 0.26200163 2.437155 -2.4494054 -0.5256021 -0.96979994 0.6404847 2.0865963 3.5103889 1.9514449 2.1887302 -2.120166 -0.40287116 2.112502 2.1830807 0.1611287 0.97676134 3.4852037 2.495723 0.03726153 1.6871325 2.864448 2.5864773 2.8864915 1.7165302 0.38268217 0.32421368 4.05063 1.0352416 -0.7325314 -2.3835049 -0.122830965 0.7815123 3.2537997 0.009933971 -2.0867918 -1.5945573 -0.4104861 2.2926023 -2.7977326 -1.12033 0.77832603 -2.3756058 -2.5032086 -2.2480001 -0.34849697 -0.9050079 0.8260218 1.9457798 0.5664531 0.72335434 0.2931707 0.11506726 2.6935775 2.1362536 1.0444882 -1.6222833 -1.2482884 -1.9005973 -2.7715 -2.4551742 1.2805374 -1.3843682 -1.4290797 0.8043833 1.636154 -2.308293 -2.6217296 2.3902779 0.7217788 -0.43725985 -0.46074736 0.48519453 3.7895467 2.1655505 -4.7873893 0.29842854 0.4154743 -2.6224728 -0.4200091 -2.268033 -0.76142114 -2.6375368 -1.5622693 -0.08078281 -0.40875298 2.9437683 1.2260826 -0.19343194 -2.1204515 0.92454547 2.6475976 4.978737 -0.42370537 -0.64359814 -3.5948596 -2.2968946 -2.402576 -4.341696 -1.6423318 -1.8427439 0.36903426 -0.28331816 -4.0706897 -1.9289558 -1.8485558 2.3966172 -0.2245774 1.5007913 -2.8700645 7.904587 -1.6803604 -0.09594089 -6.8108077 0.5130683 -1.0674622 1.4500613 3.968017	Ecgonine methyl ester is the O-debenzoyl analogue of cocaine. It has a role as a central nervous system depressant, a peripheral nervous system drug, an analgesic, a metabolite, an opioid analgesic and a mouse metabolite. It is a tropane alkaloid, a methyl ester and a tertiary amino compound. It derives from an ecgonine. It is a conjugate base of an ecgoninium methyl ester(1+).
11561907	1.8923709 8.17758 -4.0774407 -2.6380408 -0.8654039 -9.063363 -9.787499 0.9299793 -0.63761437 11.051176 8.702941 -8.532136 -1.5048106 15.574538 9.363454 0.7857656 11.105534 -2.3049366 -15.88396 8.451666 -7.383809 -12.45665 -8.27262 -1.9492767 -6.8860674 4.6389747 -2.9088469 15.497019 0.7344348 -11.330951 3.3279564 0.5114771 -0.13441864 9.823725 11.353149 0.75779486 -0.105763376 7.7581143 -3.2489676 -0.8586468 -8.330857 5.347722 14.885438 -3.6589959 -1.1002048 -3.5663726 6.790826 -5.08936 -3.8255854 6.704586 9.792856 -7.8874435 9.767319 0.10287492 2.5499864 6.9993067 -4.5187244 4.931883 -5.6961493 -1.0117375 5.3488803 -6.8835783 -3.48084 13.958267 -6.3688545 -2.6188328 0.6791283 2.0734076 0.10940018 -3.9601128 -5.7742224 2.9126887 -7.212564 0.16163245 2.554932 -2.8827522 -4.869721 13.506105 8.518882 8.211362 -0.7150267 -1.8839601 1.9716238 5.6107984 1.81094 -4.05033 7.330929 -6.3760624 13.5831995 -4.4936447 1.2598813 -4.579578 -5.45534 1.2535504 -2.2086725 4.5305104 -1.0757642 3.5816412 -6.523885 -4.513983 -1.958527 -11.865921 -9.019827 0.031320572 9.981479 5.710699 -4.089769 -11.028239 -3.2822993 6.407657 -10.952304 2.4139962 0.4632491 -4.3268886 13.569248 -7.1609216 1.8951769 1.7311497 5.9954586 10.448663 5.094007 1.6832882 -7.35142 -1.7987031 14.201131 -15.949459 12.090142 8.626002 -4.1286426 7.5054765 4.89302 4.2590947 -15.304414 4.0390344 15.086942 7.053284 3.2024746 -4.8650427 7.8514657 10.300972 -5.643214 1.1211948 1.3757839 4.9219255 6.8143644 -7.4402776 -4.7299213 4.5473356 -10.976268 1.1991848 4.3090167 -4.298213 -14.21888 4.9858766 2.499071 -3.7310271 7.8359876 2.1913958 6.5889273 -10.001321 -4.287771 1.3590758 -9.446363 -1.9460757 -4.743831 -3.2873516 16.177706 5.1286893 -7.959951 -5.6733007 1.2220625 2.1622303 6.5713224 0.7987417 1.0740483 -6.07025 0.6082573 4.843595 -5.678882 4.383336 -1.1774588 3.4516153 -11.290431 -2.161528 7.2093077 -2.1055167 -8.375416 2.9009836 -2.064321 -0.064450175 13.178439 1.2913034 2.957438 -2.925031 1.0148535 -1.8859929 8.016747 -2.5203776 0.36294377 2.9981046 7.5063004 -6.8585916 4.663771 7.7217307 4.433771 6.7282314 4.944819 -1.1277152 6.856099 8.718401 0.7050208 5.0848007 -1.9592237 -4.214602 5.5663004 4.9326315 -0.6811224 2.1198084 -1.9019171 -0.9080587 6.2871833 -14.310358 -7.615761 -2.0440502 -1.9728035 -8.9583235 1.1680121 -0.3760302 4.3354588 1.9687575 0.2175793 6.111571 7.032529 -3.5885837 -0.14005685 5.2163243 -0.9132429 0.8227967 -0.7350884 -9.104558 -5.921276 -3.622093 -8.209393 2.1935723 -5.7182593 -2.7069466 2.6373835 4.7274094 -7.5734363 -4.69 4.167763 3.8814538 0.5471988 3.5124364 -0.91825247 8.441578 6.5642715 -7.039581 0.9624288 -3.1493924 -8.402266 1.2404292 -6.8852663 2.9417448 -8.123345 -4.6216908 1.4202158 -1.1618654 5.6303368 5.081591 0.7491773 -2.194127 -2.9557908 13.628985 14.840912 -4.6864057 0.35221496 5.5186834 -0.13456132 -4.870058 -12.919591 -9.155229 -1.6726881 8.44388 2.3436248 -9.608262 -5.7667437 -2.9886084 9.727432 3.7224107 3.5111842 -1.57245 15.872798 2.3468087 -2.1900108 -14.62093 4.726159 -2.2963066 4.3007064 7.501813	Cortistatin A is a member of the class of cortistatins that is substituted by hydroxy groups at positions 1 and 2, a dimethylamino group at the 3alpha position and an isoquinolin-7-yl group at the 17 position, with double bonds at the 9-11 and 10-19 positions (the 1R,2R,17beta enantiomer). It is a member of cortistatins, a diol and a secondary alcohol.
301	-1.4885128 1.2195518 -1.365961 -1.7492148 1.5277644 -3.5762763 -2.817743 0.6950484 -1.2101678 -0.49239698 3.3281827 -2.9961388 0.6773397 3.503155 2.8079376 0.76847976 1.6398424 0.18522489 -5.780699 2.3116446 -2.2001987 -2.9448836 1.3176715 -3.0229886 1.4528686 -0.30037305 -0.57095325 3.157588 -0.44779873 -0.9458211 -0.95677984 -1.4717071 2.8013434 2.352376 -0.5364762 2.3656263 0.93075925 0.5969402 0.41049814 -1.1301713 -1.7133576 -0.2776175 0.795737 -3.1887038 -0.039062552 -1.0965811 3.9373841 -2.3816288 0.34536222 3.4177876 2.4583538 0.8036575 2.289799 1.4052997 -0.67929566 2.0994456 -3.749925 -1.7003307 -2.0099955 -0.40746093 -1.1954428 -0.31701607 0.17422748 0.9305822 -0.57429755 -0.33567366 0.57389444 1.2280777 -1.7374053 2.3795335 1.7829262 1.5004212 0.4310205 0.11398783 -1.2464099 -2.13857 -1.66905 3.5711594 4.066941 2.9668941 1.4462674 -1.9364264 -0.51606596 -0.97795916 -0.13667524 -0.98674166 -0.013674039 -0.6524232 4.420369 -0.75596076 -0.076929845 -3.357622 -0.1322049 0.98371285 0.6806743 1.3319998 -0.69357556 1.1907241 -3.9293065 0.18073243 0.9554867 -2.4901135 -3.8949852 -1.3616953 2.5137844 0.6424086 -0.87302405 -1.1746478 0.9400476 -0.9198521 -1.8036506 -2.4335341 -0.9440969 -0.9040125 2.8712993 -2.2411158 1.5767002 -0.33419383 -0.3052904 2.45573 1.2806265 -1.1342208 -2.806149 -1.2874326 3.1549563 -2.0632534 1.1500902 2.235952 -0.8740053 0.36285844 0.772436 -0.1763396 -3.8574502 0.16306542 3.907171 2.833675 -0.79373014 -1.7137389 1.9753247 2.0426157 -0.6887684 -0.42515796 -0.43187958 1.1000988 4.274805 -4.2073636 -1.0925122 0.76581454 -3.3000305 0.35617435 3.9610543 -1.7256786 -5.4512196 1.1378655 -0.7945706 1.2465795 3.2719123 -0.25544456 -1.6560781 -3.3635504 -0.21689439 -0.50975513 -1.2098368 -1.3128467 2.5859313 -1.7741951 6.1110916 1.8800536 -1.3578877 -2.437747 -0.97714907 0.48044935 3.657806 -1.2471027 1.6074259 -1.6145638 1.6175332 -1.1867439 -2.3988845 1.3992231 2.4960914 -0.36468863 -3.960904 -1.4980444 2.5345056 -0.31553197 -3.1153193 1.1004133 -1.0616326 0.9355813 3.5982094 -0.07498404 0.046638906 -0.33505228 -3.7206724 -0.52504253 2.3239636 -1.9143627 -1.1157002 -1.3366215 1.5557818 -4.792818 2.0478048 0.9603324 -0.3085153 -0.644255 -0.9789591 -0.79075587 2.5748217 0.4770624 -1.427544 3.4056249 0.7354239 -0.13949752 2.0133686 -0.04797244 -1.3677539 0.72950673 -1.0165083 -1.5148872 1.8442988 -4.271694 -2.4692042 -0.91096246 -2.3682892 -0.57916486 2.4387763 -2.4740396 0.5088665 -2.2385721 2.5422623 4.0036736 1.4325393 -0.2776595 -1.8568549 0.36664283 -0.9228895 0.85467935 -0.38805073 -0.24349584 0.0029328763 -2.4818876 -1.1631035 1.0878917 -0.027316593 -0.9105574 1.4800512 -0.07538835 -1.6101657 0.77131593 0.47999132 3.1496572 0.6491977 -0.09402829 -2.1416216 -1.1108658 1.3309985 -1.887396 0.30668977 -2.2894948 -0.12056328 -1.3418071 -2.3633027 2.081139 -3.6520622 -0.9584986 -0.4931677 0.6311101 0.59432673 2.3294084 1.5412443 -1.6889237 -0.07243556 4.7433596 4.19245 -2.208889 1.7113117 2.929025 0.005359605 -0.080509394 -4.024272 -3.2640028 -1.9804909 2.6409352 1.9765484 -1.2042412 2.0898004 -0.54071933 2.510152 -0.01905939 0.61648756 1.2843772 1.9452693 -1.4745877 1.5408326 -1.1695442 1.8002559 -0.32554322 0.85521996 0.890469	Chlorohydroquinone is a benzenediol that consists of hydroquinone bearing a single chloro substituent. It has a role as a metabolite. It is a member of monochlorobenzenes and a member of chlorohydroquinones.
71627169	14.044267 34.30106 -12.30692 2.6446166 -0.91433066 -30.144592 -6.803561 20.934935 25.678673 9.013532 17.057806 -22.363802 -4.876117 42.554306 2.1911378 -6.956896 19.419418 2.4110754 -53.998047 26.748915 -13.9219265 -26.71587 -30.759933 -7.688034 -23.10287 -0.5821849 -3.6364577 24.11904 -2.835049 -22.209455 2.9263842 -0.04180251 11.8925295 23.514297 33.251133 4.8806067 5.9111414 17.946926 -9.912366 -14.299116 -11.612989 15.347741 6.0966973 -11.642781 -20.591965 0.31050417 10.544058 1.5519676 1.4380596 7.7249756 25.339363 -16.791243 13.89121 16.631958 15.977903 -10.067343 -9.601408 -8.8307085 -20.676561 -6.5665274 10.3531475 -7.3226213 5.5252814 27.521133 -15.55377 -3.4095516 5.1855235 18.642576 8.5862665 -7.367935 2.0405102 6.167243 -20.792177 6.2305694 3.08891 -1.5400273 -27.008657 23.725388 16.355776 15.11665 -10.3220825 -21.83857 10.370879 14.899241 -11.94476 -7.6357746 25.818047 3.7271304 22.587534 -21.99455 -7.2311125 0.49509484 6.442141 1.2555239 -17.631191 6.6219482 19.288256 -6.439766 2.077916 -6.89767 5.138492 -4.249271 -34.61213 -4.9117956 23.167747 2.2514832 9.610566 -11.342337 -0.94917226 23.287146 -16.521885 -2.379299 1.327963 -4.7010717 32.44628 -11.57432 -2.3889315 -3.8698263 25.566616 17.180298 21.13481 0.27314 -43.227676 -8.005279 23.790236 -35.78542 40.121075 14.908585 -5.6460433 25.579775 10.636665 7.1896706 -35.82713 26.083027 51.96875 4.172538 30.553368 5.7162166 25.636229 38.317318 7.807858 -8.280038 1.0226488 15.4237585 39.9444 -6.448801 -13.409083 42.48788 -27.413763 0.30266124 23.033604 6.5876975 -47.476402 -4.1749887 -4.0916023 7.242955 34.779034 25.28512 19.931015 -17.554977 -23.797369 -4.66436 -46.090706 -2.06152 5.4218493 -21.423038 52.947197 17.141964 -26.84537 -12.52276 10.937381 6.759368 24.912722 -13.519129 -1.8232449 -7.0222683 28.762228 16.8566 12.551489 21.152393 -9.334178 3.5323315 -11.416348 -3.0911367 15.301726 -9.31649 0.58427894 -6.59954 5.4573283 -9.822491 21.334278 7.778911 -0.5902686 -3.78212 -8.294311 17.805208 2.0061584 -11.438438 -7.4620376 5.861069 -3.200784 -13.706301 10.69836 22.997675 19.274086 11.423752 7.019914 -18.764153 12.793383 17.188084 14.85109 5.50703 -9.070097 8.128311 -2.3769135 12.092006 4.9981804 11.842577 3.4855638 -13.132506 -7.1152725 -31.43797 -11.666377 5.1692657 -17.542223 -23.790558 -11.499632 -13.039651 5.252662 -11.183325 4.168955 13.028921 5.8936462 8.02805 -10.088821 -1.2047223 19.912043 1.8851459 -8.069767 -12.375733 3.9537542 -23.272577 -20.07868 -0.46283525 10.6302 -8.748292 9.799873 -5.8669667 -8.284952 -7.451993 19.287502 14.174206 5.0938206 3.8798213 1.564177 19.443245 3.0303895 -33.020958 -11.572672 -5.0700154 -10.226134 -6.930473 -13.708116 6.531397 -7.0294714 -12.201747 6.430316 -2.1538925 5.314225 0.5685143 8.285106 6.134188 9.271769 -6.4618344 33.56256 11.09515 10.900004 -13.690085 -2.7393653 2.0966363 0.031641938 -20.499207 -12.10074 8.213359 11.215203 -27.739672 -15.557097 -9.830858 16.71696 -0.84141636 -1.3870486 -16.541536 40.959206 -11.887068 3.108801 -25.466871 -6.5453057 -0.45903662 4.356754 13.513335	DTT(6-4)TT is a single-stranded DNA oligonucleotide containing four consecutive thymidyl residues, T1, T2, T3 and T4, arranged in the direction from the 5'-terminus to the 3'-terminus, with a (6-4) lesion at the central T2 and T3 residues. It has a role as an epitope.
91851773	-2.7676697 8.924293 4.7276793 -0.06839892 0.6453662 -23.819376 2.5308506 -1.4898473 14.825555 4.5777783 -1.8035537 -6.357729 -12.653319 10.897878 6.4246006 -2.2629578 6.9520392 -9.80268 -29.570133 13.2309475 -6.8743896 -17.561594 -12.414344 -5.145935 -11.34792 3.3906262 1.5410644 6.778403 2.5505145 -6.3316274 2.7327185 -1.3801708 3.5005896 10.194464 21.385702 -0.98156345 -6.129726 11.336694 1.9226024 -0.31551486 -14.11853 3.6278973 -2.7851322 1.1824306 -3.0199034 0.20628211 -1.2615417 7.801495 -0.60566956 24.869051 7.6343055 -3.5730538 11.66081 -0.28267968 17.729773 1.2511685 -5.379547 11.200255 -4.457633 -1.651506 4.500346 -8.810677 0.42094105 6.666786 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621626 5.7291193 1.164296 -8.070497 -18.998228 13.876264 -1.4168137 2.7526484 -9.8471775 -8.098569 -5.662954 3.143171 5.575374 -1.7790232 11.053701 2.2501845 8.143002 -4.4674654 -1.2498723 -1.3259257 -1.0202206 2.2167058 -1.3435912 -6.0092235 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690907 -15.67568 -0.009830318 12.539875 5.804917 -0.35735857 2.8706617 1.8010124 3.9824848 -8.510967 7.849775 6.359207 -3.129956 17.194715 -11.685909 -4.972696 5.4839735 12.363859 8.860177 11.313978 3.8626952 -13.79289 -4.4667645 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.93461114 4.1060457 -13.205128 17.996773 25.475784 5.8183584 6.91315 -4.150454 16.19768 16.069405 -10.216078 0.3692842 4.982234 3.7721028 25.004341 -6.244418 -9.959959 17.836979 -15.197036 2.8414674 11.312937 4.7747183 -10.966611 4.1883802 -0.89238644 7.1595297 21.604187 10.640278 21.880085 -5.749275 -20.186941 2.348158 -8.891603 -0.26268715 6.38454 -2.47151 33.420555 8.366241 -11.492624 -0.8515074 9.60824 13.641921 8.65439 -2.7280657 -3.7479196 1.8112838 12.680931 13.078491 -2.9099698 -0.79655445 -13.672089 2.506515 -11.8530035 -0.54112333 0.7833086 -5.5562134 4.542305 -9.978342 3.5980015 -1.7908063 7.2377577 6.4749513 2.5941606 8.333599 1.3906658 8.710759 1.6800828 1.0755739 2.2909007 2.3216932 2.475566 -0.87251 6.6466875 15.423354 6.629505 -0.74061334 -3.9736788 0.9307989 -0.12691478 9.631725 2.8661907 -2.5883932 -9.815219 -4.7480407 -6.842365 9.293839 -1.4172683 1.2834578 5.0245347 -8.380707 -3.0995784 -3.2961931 0.7515594 11.088756 -4.177048 -12.419394 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.9515665 4.4055433 3.213666 -4.0082607 0.6980284 13.389868 -0.7427129 -15.791159 -7.2667303 -5.493869 -2.839962 -2.110653 -1.2566276 10.519647 3.6748147 1.8503069 -8.261327 -2.4552398 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128888 10.597988 -0.22893682 -17.344364 -8.135872 5.610282 -10.033369 -6.27443 3.022715 -0.46489853 2.0203261 -4.477712 8.769502 5.0593524 10.813045 -1.006665 1.2385703 0.28207782 0.30472773 0.34350485 17.867342 16.917974 -1.1651942 -7.872504 7.916541 7.297976 1.2602175 -4.6192713 2.0765831 0.21800825 11.184883 -10.191344 -7.731311 -6.0565696 14.520802 4.8039727 3.2838 -6.484616 20.266367 -1.693293 4.509104 -16.371937 -2.149266 -5.132756 8.917708 4.057968	Beta-L-Fucp-(1->2)[beta-D-Galp-(1->3)]-D-Glcp is a trisaccharide consisting of beta-L-fucopyranose and D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond, in which the hydroxy group at position 3 of the glucopyranose moiety has been glycosylated by beta-D-galactopyranose.
71581117	0.35655326 5.098649 -3.4729187 -4.86944 -5.427996 -7.4883204 -5.585069 1.6003041 -0.14595002 4.465055 10.245584 -7.990658 2.2489684 13.241268 6.8469768 -1.939322 11.175461 -0.24862652 -15.995632 2.5318236 -0.5230117 -10.089145 -2.7097976 -6.218178 -0.60797143 -2.4536111 2.8732245 13.324017 -3.3554661 -2.822681 -0.7666338 -2.7091606 4.20165 5.1685467 4.976468 4.163066 0.9725864 5.1112394 0.54955804 -2.7745323 -0.07569608 1.6869426 1.480309 -10.356535 0.9420326 -0.9653406 6.293433 -4.597488 0.7272498 7.7632375 8.040958 -2.979365 4.7747226 7.24648 0.3278194 5.8099575 -8.683751 -3.1529868 -3.4655113 -3.5699084 0.75980717 -3.3790002 -3.6608384 7.9623384 -4.3600917 -1.3339757 4.4341464 5.0256143 -0.2965402 3.5559099 4.778892 0.041924722 -6.161992 0.11576176 -0.20517826 -4.160158 -7.74111 12.524489 10.703943 7.4491415 -2.075886 -4.5512996 -2.123411 3.7664516 2.8423762 -3.5956554 -0.98738253 -5.123222 11.018784 -4.7506466 -0.17156038 -2.3051765 -0.21348616 0.7578247 -1.8096305 3.941108 2.7805412 1.7485337 -5.094164 -1.1711421 3.7245858 -11.403265 -12.284944 -2.6532915 5.2852783 3.071833 -1.4062165 -4.4917836 1.2294053 -0.83830464 -5.064365 0.041638777 -3.7208397 -2.3462594 8.152634 -6.4054976 -0.77274513 -1.7431979 4.3561397 11.68814 4.8730874 1.1162636 -2.084483 -1.9977324 8.754884 -11.317136 8.148036 6.497371 -4.8516245 6.8206654 4.118583 1.0574265 -13.524224 1.4185687 16.000065 5.468922 -0.26560584 0.101929724 11.29082 13.1977005 -5.9653153 -3.6642597 -4.133669 7.276968 7.949811 -12.538095 -4.5507555 1.2386905 -9.07592 0.33123556 3.8688889 -1.547947 -19.602339 4.869729 -1.2942352 0.7330669 8.295198 4.406596 2.1887403 -9.465525 -8.081679 2.9399045 -1.5887545 -6.3830442 5.1604567 -3.7784283 11.6002035 7.709116 -6.3247056 -5.6661158 -1.9541104 7.043182 6.578779 -1.5785382 -2.239727 -1.2357231 6.120825 5.329641 -3.2961776 4.4953012 2.3583722 -2.2649465 -13.672823 -3.4443028 5.0743027 -3.202548 -8.578348 4.4233785 -0.2215464 1.9461931 4.8300476 4.8294344 3.2584934 -0.8679812 -4.0491667 1.1902106 8.752552 -3.787452 -0.22672506 1.421222 3.0365398 -7.2347765 2.6695912 5.8687196 -0.25298792 -0.25741667 1.8752573 -4.3624506 6.0403185 2.741233 -1.9959946 6.478893 0.17934823 -6.45969 6.154831 0.33265132 1.6696749 1.192372 0.1291895 0.030962624 1.6490391 -4.2143283 -5.263571 0.6299218 -7.6851244 -1.7516273 4.1158395 -2.9991384 1.3588313 -3.186026 5.7421927 6.490882 2.6069987 -3.6938179 -1.783793 1.3352783 -2.3156672 -1.7162862 -2.0302172 -8.292046 0.01271908 -4.731411 -6.777278 -1.0701973 -0.24677134 -1.8643885 1.6101843 2.6503344 -2.655593 0.54295605 4.336462 5.6357765 0.99583757 3.1837103 -2.6799223 -2.120732 5.134797 -6.5549607 2.1487217 -5.2245226 -2.052014 -9.553079 -7.1502957 3.1876771 -9.630265 2.8694038 3.0943706 2.127801 3.6772244 3.028496 3.2398765 -3.9105546 0.5397721 15.2398405 7.0270452 -0.7343115 2.728359 7.809716 1.5365905 -2.7801075 -16.789091 -2.598548 -7.7247577 5.2473283 6.423953 -7.5751886 0.058747564 1.1235163 12.257445 4.059255 3.721932 -0.058555942 11.00589 0.7249185 -0.13440982 -8.700471 5.0122647 -3.143444 3.918889 5.7559037	Fumicycline A is an anthrafuran and meroterpenoid that is 2,3,11,11a-tetrahydroanthra[2,3-b]furan which is substituted by a 2-oxopropylidene group at position 2, a 3-methylbut-2-en-1-yl group at position 5, an oxo group at position 11, and hydroxy groups at positions 3a, 7, 9, and 10. It is one of the 'cryptic' secondary metabolites (i.e. expressed at very low levels in the absence of specific triggers and/or conditions) of Aspergillus fumogatus, obtained following the induction of the fungus with the actinomycete Streptomyces rapamycinicus. It has a role as a metabolite. It is a polyphenol, a meroterpenoid, an anthrafuran, an enone, a tertiary alcohol and an aromatic ketone.
11534420	1.7260807 9.695828 -6.6636496 -4.220924 -5.7877536 -8.665901 -10.987426 1.6485212 4.1274114 9.218912 5.19691 -6.9760737 1.4163727 20.568218 8.098476 0.4754998 13.082731 -2.490047 -21.50227 11.56221 -5.7216654 -14.876399 -5.6781936 -5.6827273 -7.086538 -1.1235677 0.14636533 16.019295 -3.261929 -8.809699 1.8062623 -3.3857255 2.0222015 12.246537 13.288853 3.7524893 -3.0296178 9.513769 -3.3001382 -2.144667 -3.408088 7.1266375 4.106576 -8.342438 1.4083916 -9.536818 4.4272575 -3.7106762 1.508694 14.415807 11.659933 -8.922328 10.526183 3.2226667 5.9565697 3.2743244 -5.97421 0.073230594 -6.431866 -1.6998303 3.9451804 -5.6036396 -3.7377846 12.6525755 -4.999338 -1.9352367 2.7158885 10.551488 0.34875527 -1.6001072 2.3398817 4.8853703 -11.778465 -0.7624193 -0.77660686 -5.987831 -13.501808 14.592748 10.517567 16.177347 -6.651814 -5.1954536 2.197932 8.788357 3.0778544 -6.3217826 2.4196432 -6.511866 17.044228 -7.2726645 -5.8255525 2.0991383 1.6352042 4.430914 -1.8430288 4.28668 3.5493863 1.6083432 -3.318862 -4.4509745 4.140696 -12.621199 -14.380768 -2.426422 10.006401 1.9798237 1.8622621 -12.83226 -1.6771919 3.4750261 -6.9971995 -2.0729554 -6.01428 -0.65588784 11.625593 -7.149938 3.3969603 0.7039411 7.99757 7.698346 7.983386 -1.3814361 -7.8874044 -3.8766074 11.882112 -18.83631 18.03753 2.9577303 -8.062334 9.551335 9.452639 1.25588 -15.768037 8.814525 18.724518 5.4822125 1.8703811 1.2109711 11.465365 17.754236 -5.0166993 -4.4732137 -7.317841 2.9344487 13.604662 -9.594222 -6.26021 9.815438 -14.201976 3.175542 5.802936 -1.0415987 -22.346476 5.600042 -0.15197854 0.4078908 13.2347975 7.8152523 8.398209 -10.288963 -13.112188 2.228685 -7.547217 -3.8812735 6.899307 -5.0947633 17.435543 11.614347 -12.370884 -5.007786 2.717184 8.3395195 6.1817226 -0.30400857 0.87488604 -3.5463398 5.99377 10.49054 -0.8606231 3.864091 2.526805 0.49488053 -8.354772 -5.03452 6.362581 -9.788177 -12.541487 4.2496843 2.4857397 3.221802 9.945942 5.1474977 0.842945 0.4674551 -3.3382406 1.5100002 6.283792 -4.485973 3.0363095 3.6253922 0.24001637 -10.38765 6.273355 11.704892 -0.09366077 1.214329 3.1307285 -4.710349 7.3647733 7.8715196 0.80024785 7.8647137 -1.107074 -4.5507917 1.1484896 2.2359498 -1.2083886 3.2938805 1.6401347 -7.528923 3.212219 -8.348897 -4.9654016 3.8072338 -11.426125 -6.715467 0.066226706 -3.486781 1.9741527 -4.3209777 5.652781 8.64831 5.866549 -7.1203313 -0.63002735 2.9028559 6.331442 -1.3041588 -2.9427664 -8.018846 -1.5086718 -4.2412868 -3.7497735 -0.71229714 -0.30168203 -4.214877 2.5045223 -1.2506052 -2.4584813 -4.976805 3.5948203 6.3360868 0.86713064 2.8576124 2.6333961 4.5007153 6.3331704 -12.48987 1.5102135 -2.2053578 -6.7147255 -3.5576472 -11.744085 -2.3694372 -9.538292 -0.12659362 2.992501 1.6908579 2.1177852 5.0499063 0.8757484 -3.287989 0.8492149 8.049527 7.843981 -7.674451 6.093199 5.5589914 4.8082395 -2.436394 -14.962413 -7.165628 -6.4193964 8.010996 7.5526366 -12.199482 -2.9942942 -1.1731629 7.1590023 1.328355 -0.8136431 -3.0976207 17.620134 -1.9896567 -0.7240255 -14.400726 5.0654163 -3.4450421 -1.6387714 9.925626	Retaspimycin is an ansamycin that is tanespimycin in which the benzoquinone moiety has been reduced to the corresponding hydroquinone. A semi-synthetic analogue of geldanamycin, it is used (generally as the hydrochloride salt) in cancer treatment. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of hydroquinones, an ansamycin, an organic heterobicyclic compound, a secondary amino compound, a semisynthetic derivative and a carbamate ester. It derives from a geldanamycin. It is a conjugate base of a retaspimycin(1+).
72715833	6.0230517 21.765852 4.0276833 -9.849878 7.77297 -27.216576 -2.802081 18.880653 3.5922172 14.065074 15.527306 -18.219772 -0.99610186 6.3128376 4.426868 -10.584355 6.90095 2.3245046 -37.30035 14.050739 -21.834883 -19.53929 -19.229122 -23.537828 -16.88158 11.848393 4.70259 21.351954 -10.411938 -16.52881 -0.21945266 -2.4161086 4.805037 19.526236 21.381392 10.970773 0.73204446 27.182926 -0.5956453 8.023494 -14.498585 -3.2230284 -5.0935388 -8.687629 -25.535313 -0.38285485 5.33933 2.512551 -3.1385868 13.754215 23.320705 1.7122866 15.03356 15.042812 20.924963 -8.823732 3.2194462 -1.5847185 -7.050251 -14.713871 3.651094 -18.289364 12.046471 23.109888 -2.6410987 -0.97719944 5.115469 1.6099919 7.339812 3.0197055 1.045402 7.4643555 -22.778793 12.731657 -1.8021846 1.8824183 -18.193186 11.80788 5.9544005 7.2340636 -12.155276 -11.837678 -0.87064457 12.619368 3.3909507 -2.9160845 13.4164505 9.046857 21.79238 -13.509492 -3.4550505 2.5771198 10.881213 4.032094 -5.2724204 -1.8385973 15.211472 -3.534766 8.223274 7.3758707 12.981197 11.355673 -15.033393 -2.8406317 -6.1805196 0.73023856 2.0669339 1.0370667 9.851718 26.573229 -19.621548 0.103992045 -16.03229 -3.3443542 13.8986635 -3.93862 -2.5907083 4.0807457 15.377491 19.182257 22.624672 1.4268421 -30.035675 -1.074934 12.655702 -28.457129 31.624954 20.130096 -3.285995 23.159218 19.141409 -3.150427 -19.413359 20.900497 30.5229 -1.1855599 10.581007 2.290455 35.418076 15.433109 -5.5207524 -4.386112 5.330405 20.005672 33.75649 -31.573967 -10.988203 32.255375 -28.674715 5.363397 18.907652 -0.34467813 -27.430544 5.776847 -11.156431 8.64727 24.38532 26.950941 32.51505 -12.137353 -20.566269 2.2224894 -25.650759 -13.682194 12.317054 -10.781827 34.271114 17.280905 -17.985065 1.9290863 9.000224 15.456503 12.197625 -6.191848 0.15213251 -6.9389043 32.603745 12.095084 -9.96502 -11.215083 3.105188 -3.0567565 -9.956754 -0.46287188 20.256649 5.1800985 -3.6401324 -4.181572 5.6822467 3.993241 18.34385 18.40902 1.8368909 -5.7589755 -6.3420205 8.7688875 3.4667945 1.4197532 0.8721962 -1.8231689 -13.56703 -10.939633 14.464065 18.571487 3.2661345 -2.3826482 3.3752553 -2.9097252 12.031669 13.539895 2.656076 4.9403152 3.389563 -2.5737612 2.9620085 10.739862 -11.633019 7.2047815 18.576605 -3.4003901 -5.6937213 -4.9535465 -11.825633 11.678044 -26.902033 -8.863092 -8.487767 3.391654 -2.8450146 2.9249508 -0.79822516 13.176943 -11.613368 -7.7094355 -1.2321787 2.8028615 24.47448 -2.8665233 -6.0539293 -3.9517784 5.380814 -2.069104 -0.59134007 -6.140523 13.67944 -1.4725515 3.2311494 -10.777555 -6.418051 2.5297441 18.458725 6.8918247 3.443971 2.200581 -2.1747453 6.6764436 8.414874 -25.37664 -9.75982 -5.9663925 -2.764702 -13.865897 -4.360888 -4.6471887 8.73126 -4.384313 9.303428 -2.227437 12.840694 -9.2224455 -4.4587173 4.6648793 14.886011 -0.06002426 21.842216 12.820208 -7.0828385 -16.261799 2.786187 -0.89129627 -2.2500381 -6.895027 -8.563947 -2.0314631 16.832123 -8.469718 0.6787913 -6.1717763 13.45138 -2.3167996 19.773834 -4.06086 18.212648 -5.206138 4.2026877 -21.649048 1.9920518 7.3966074 11.000044 10.930275	Hexadecanedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with one of the two carboxy groups of hexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a hexadecanedioyl-CoA(5-).
11537494	4.871362 11.005949 0.8482323 -6.0439644 -3.5857503 -6.653825 -7.975394 0.8058215 -12.526257 8.889465 14.953814 -6.794716 5.841218 4.3773627 3.5502195 -4.169897 7.5857124 6.296368 -14.885841 4.8317814 -0.8734276 -2.579116 0.46840772 -8.772424 -7.435974 5.218763 4.502314 13.193513 -5.5095463 -7.0908337 -0.46969247 -5.623248 -5.156917 4.975575 16.282753 8.99141 1.0654432 7.4773517 0.19438209 5.4802613 2.9321988 -8.320069 -1.9694078 -0.546215 -8.770514 4.351237 0.054656774 1.6060699 -3.8119662 3.4118125 9.120751 7.252355 7.2755113 6.605368 1.4011234 -4.93858 -3.2720277 2.1991324 1.337393 -5.83487 1.2929485 -9.851449 -1.2298197 11.991524 2.1980622 0.90814936 3.7887924 0.1919176 5.411159 -12.337861 7.0767007 -1.4687313 -5.1434216 0.29666856 -0.94344425 4.072139 -5.1039786 9.445656 5.1589403 3.6243112 -3.5658193 1.7481205 3.5472798 12.771846 2.4010227 -1.9036653 -3.9386015 -2.0749524 11.228503 -8.751451 3.2263165 2.225985 9.310139 -3.0785098 -2.7606456 0.92384136 -2.0166526 1.1249105 -0.5671723 3.151416 4.8478594 -0.44049543 -6.669394 -2.25449 -6.881257 6.5969534 -2.954053 2.3514702 4.7553506 6.690903 -5.505563 -0.70353466 -13.03604 -6.9956207 -1.9277698 2.3674495 -10.153577 9.841878 6.5224276 10.277377 14.301848 -0.45025375 5.8900824 2.2760973 11.199738 -19.90865 10.637461 14.627041 -7.4001603 10.952066 10.242928 -7.079789 -5.021857 1.8638395 9.243125 -6.4890885 3.1772745 -0.48622817 12.739199 5.08839 -1.7807709 0.20226611 4.3772182 5.6754885 9.069191 -16.353806 -4.2571063 9.402697 -7.9216113 -2.3107374 -2.5105174 -3.6916416 -12.245259 3.4941204 -0.71673787 -0.1342117 -1.7988689 9.621722 14.917022 -3.6610587 -11.485479 8.3859215 0.6863655 -4.9109077 10.49568 1.361009 2.5916698 11.04987 -2.6331336 5.2188053 -1.7953635 9.055758 -0.5530594 4.229074 -1.173692 4.1473308 13.065611 3.2204177 -5.6713686 -3.9276848 1.2115831 2.8347008 -7.2495437 -0.8222962 7.9742284 2.6905048 -5.8564973 -2.9167745 4.366603 7.156999 2.9367437 11.2319565 2.5146892 -3.5975952 5.092302 7.8238792 8.942535 3.1690533 7.1521735 2.8466046 2.649482 3.201968 1.441914 -1.6354827 4.2306633 -4.8396983 1.2358716 -7.83592 5.206236 -4.0336957 -2.1719732 4.488406 9.100711 -9.537859 5.9353437 -4.5639715 2.8954413 -9.041476 6.020385 -4.8267736 -3.834929 11.002991 -6.1448326 4.218562 -16.281372 5.956605 -9.925597 -1.0975429 -4.523197 6.256154 6.46352 1.9434919 1.0697384 -5.6981034 4.292457 -1.462605 8.617666 -4.5751557 -9.639329 -10.116582 -4.368815 -1.6774039 1.7468376 -3.953929 -0.28708428 5.997274 -4.6517577 0.45400402 -5.147865 13.038619 10.200938 3.027125 -0.98604065 2.7571099 4.743871 -7.3740764 11.800436 -0.62449634 -10.738854 -6.452115 6.319243 -5.6047163 -5.612467 -4.7547474 1.2230366 3.8120594 10.901089 -3.6860201 9.349791 -2.723297 -5.315438 -1.9353544 -0.8212236 2.2185264 -1.9522997 14.03006 -0.35014486 4.1171846 8.25149 -5.547299 -8.930239 9.287707 -3.5163848 4.4649544 7.897067 8.678859 0.7488994 -4.513727 8.43801 8.711584 4.747848 1.3911209 5.1681223 -2.136741 3.2414093 0.08450242 1.131751 2.2421868 1.549484 1.1078216	10-HDoHE is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,11E,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 10-hydroxy substituent. It has a role as a metabolite.
28780	0.10491122 5.4395537 -0.8623971 -5.7154675 1.5291573 -4.4383893 -5.949338 2.7469482 -4.6900287 2.8919885 7.167485 -5.620412 2.150141 2.2635884 1.0798334 -4.2428336 2.3133378 0.6668446 -8.015115 4.203273 -4.3592243 -1.7886633 -0.52931726 -7.0696 -1.8911141 -0.8008276 1.9376749 4.917214 -3.031938 -5.9147425 -0.113164365 -2.0711963 0.53134227 6.1267495 0.9789293 4.8220716 1.2285317 4.6704206 1.4781455 3.2996604 -2.2562428 1.7239345 0.3653323 -2.1735606 -4.1557317 -2.2225368 4.339699 -2.352019 -0.35421532 3.3038871 6.097828 1.4213402 2.821308 4.2463684 0.3692591 -1.2255559 1.3852606 -2.6710188 -3.776904 -2.1530623 0.24318628 -1.6211797 1.8874407 4.2862086 -1.4121139 0.7847309 0.15322421 0.015877284 0.022441342 2.712313 -0.26813468 1.8050065 -4.777744 1.2941468 -2.4123738 0.23978546 -4.078689 3.6428485 3.597782 5.7718673 -2.4670231 -4.4627995 -0.64089996 4.171683 0.08237511 -1.5585562 -0.82888424 0.16684529 7.074875 -2.6877105 -2.3977413 -1.223386 0.23144983 3.8530188 1.0389482 2.1255422 0.9762886 -0.9947418 -1.7476503 1.7301447 -0.6227632 -1.5929048 -4.0743475 -1.5615509 0.15475745 0.75139475 0.3805971 -4.1668143 -0.69439787 5.983257 -3.563145 -3.3035207 -5.9335604 -1.505281 4.40277 -2.985518 2.4008112 3.657813 0.8760896 4.5611014 3.8337722 -1.9527278 -4.3827767 -1.2198633 6.352718 -6.3901362 7.841436 4.5544395 1.0104678 4.21027 6.393403 -0.5391649 -7.936848 5.7863436 5.8954544 1.0277245 -1.3507797 -1.7160127 5.9204197 4.844892 -2.0010424 -2.2348952 -1.0372713 3.7402148 8.075335 -6.9261904 -3.4812949 5.0099115 -6.3012533 1.839901 5.7165985 -1.5306165 -6.911707 3.033455 -2.0372276 -1.2372173 3.5585139 2.3501365 4.978393 -6.388187 -5.7730618 -1.999545 -6.4793267 -3.8107667 4.892636 -5.0193624 9.774268 5.3670545 -5.4496036 -0.40160722 0.5018643 0.5391464 4.444327 0.76792574 2.926385 -2.6166167 5.858489 3.6111279 -5.958477 -3.6617093 6.547412 -0.520027 -1.8971845 2.3244274 5.2088428 0.93535006 -5.011011 2.9840364 -1.0890775 1.8302538 6.343655 0.2336086 -0.46198946 -3.1255572 -2.9616737 -1.4714425 2.6367788 0.32053363 1.317067 -0.62615705 0.07613045 -5.4694386 1.394862 4.427592 -1.7433133 0.6047431 1.9932499 0.871377 5.1097713 4.0869827 -1.2886014 3.9878724 2.8887362 1.330228 4.3599515 3.2619948 -4.3391294 1.5068808 -0.14411101 -0.53335506 2.4569852 -3.711194 -6.0258417 -0.4523911 -8.513136 1.7436789 3.9930556 -1.616243 -1.0013179 -0.82988834 0.18110016 5.433745 -2.7564704 -4.2093062 -0.51519525 2.6506598 1.3472335 0.5727638 0.41616657 0.31175885 2.7148705 -2.621865 -1.6921101 -1.307835 -0.08160657 -1.6473569 3.8911843 -0.25696784 -4.003125 3.072718 4.466331 3.5584714 4.099378 -1.4921646 -3.861716 -0.09201121 3.836228 -3.2830138 0.17452644 -5.4861875 0.22885881 -3.7439823 -5.276697 1.8586996 -2.234987 0.3672502 -1.7422278 1.8460081 3.426551 1.311881 0.7597012 -1.8100111 4.0282497 5.7871923 7.5577397 -4.0228596 1.2898059 1.3837969 0.7697098 -0.34287181 -6.306233 -3.4170246 -3.5001323 4.362003 4.809309 0.32418317 4.136046 -1.362711 2.940443 -2.673616 5.915127 -0.06584148 6.601199 -3.1773186 1.2351214 -5.782331 0.76559496 2.0267677 1.3370153 4.014615	Benomyl is a member of the class of benzimidazoles that is the methyl ester of [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamic acid. A foliar fungicide used to control a wide range of Ascomycetes and Fungi Imperfecti in a wide range of crops. It has a role as an anthelminthic drug, a tubulin modulator, a microtubule-destabilising agent, an acaricide and an antifungal agrochemical. It is a member of benzimidazoles, a carbamate ester, an aromatic amide, a benzimidazole fungicide and a benzimidazolylcarbamate fungicide.
3044933	0.62520033 8.386598 0.9573793 -3.6056514 4.029094 -11.936243 -6.4179697 5.8853283 4.1445885 5.2932963 4.956506 -9.621873 -3.0215328 6.4841394 4.1767697 -2.3727117 2.1183913 -2.7072265 -15.695123 4.4478216 -7.899529 -5.979566 -9.550459 -5.2172766 -5.700081 1.7485532 -0.8135974 5.1300454 0.3353216 -7.7704344 2.8629825 1.2489961 2.1049201 4.570447 9.457929 1.0616552 0.811424 6.7659454 4.1803503 -0.9552958 -6.078891 -0.24719702 -1.8717347 -1.3278763 -5.6246123 -0.93766606 1.6117501 1.3232926 0.803347 7.3591447 6.206185 -1.2942487 4.5140047 4.0907645 6.048215 -1.8368701 0.5626833 -1.3349425 -3.084951 -4.330666 0.047798038 -3.5955298 4.1787205 2.2832203 -4.355782 -0.12320579 1.5734674 1.8921146 -0.88344485 2.0147026 -0.023188606 0.19468632 -7.419035 0.832829 -2.0056396 0.27242833 -7.2048745 6.141493 3.0760028 3.752292 -3.475639 -4.7969627 0.7273642 7.158951 1.0714138 -0.36815378 5.442792 1.2420729 5.891962 -6.493372 -1.3024238 -2.1935873 0.7343065 0.15016134 -1.3754507 -1.3357154 2.7972646 0.1457674 -0.38862044 -1.0351987 1.2355914 -0.075828746 -7.1036334 1.3869786 4.4637957 0.15733936 2.6914294 -0.21114321 0.5033486 7.1171727 -6.5442753 0.09795236 -2.3822322 -3.4869428 8.97967 -3.9075038 0.46969667 4.1002383 9.045962 6.896654 8.374118 -1.710124 -10.852636 -1.214172 6.9971285 -8.389195 14.474626 4.5573397 -2.9577363 7.7307177 3.850837 1.6972774 -8.40457 9.616665 14.05299 2.2180984 2.009216 -2.2439091 11.327744 9.233533 0.76121646 -3.257021 4.2477417 6.510483 10.627208 -6.699635 -4.376795 10.827128 -11.755232 0.8206116 7.566269 -0.3670252 -10.142465 1.3220508 -2.9126005 0.10512894 10.434959 5.9495807 9.11832 -5.7647476 -5.6175303 -1.254742 -9.394761 -4.6963153 3.5769858 -7.1013165 17.04833 5.323356 -4.118281 -1.4977942 1.3216952 -0.15750432 7.250168 -3.7484038 2.9319768 -1.3496687 4.39026 1.7647793 -0.42309195 -0.19608441 -0.45723182 -0.3028839 -1.3001485 -2.870432 8.024627 -1.8190486 -1.7540339 -2.3825808 -0.6784217 -2.4836063 10.277769 0.75240254 -0.80981225 0.08331286 -3.5786304 1.2956764 -1.7333078 -2.967633 0.8225847 -1.5253495 2.3997805 -4.4351783 4.3756356 8.050707 0.5216902 1.4316759 2.1191401 -3.6786664 5.063964 5.6990776 1.0145621 3.709086 0.97927403 5.162429 0.91034055 8.040653 1.1100898 3.519415 -0.06439624 -2.7692845 0.32285264 -10.358949 -5.0609727 2.1188207 -5.8645577 -4.6838727 -1.199259 -3.3993855 2.5786998 -3.6647496 -1.7303176 4.1668544 -1.2736946 -1.6810458 -0.14146116 2.9749053 6.591523 0.16958715 -0.63620645 -1.994246 1.3464998 -4.7360616 -4.0021772 0.49980167 3.65677 -0.50288826 2.721665 -3.8311286 -2.5684214 -2.3469458 6.5303774 4.2489743 2.9924414 0.88626087 0.5969184 5.19465 1.0360525 -10.109566 -3.1818323 -3.1657693 -2.9070172 -3.27965 -1.3248183 2.836812 -0.3461387 -1.2598321 1.6030502 3.2125237 2.618007 0.98558617 0.09986372 2.3334308 4.642156 1.6386328 11.132382 -0.43458766 2.3476758 -2.2938678 -0.0011895895 2.160999 -0.2832667 -3.2447221 0.70118576 0.55442953 4.853671 -5.7055306 -1.4360521 -4.7703733 3.2494364 -3.2150059 5.6312256 -0.12652498 7.5481973 -3.05772 0.55305976 -8.00959 0.23540106 0.8535526 0.45594478 1.4641622	Adenosine-5'-(N-propyl)carboxamide is a monocarboxylic acid amide that is the propyl amide of adenosine 5'-carboxylic acid. It is a member of adenosines and a monocarboxylic acid amide.
5283628	7.948827 7.9520864 -2.4385352 -4.5704093 -6.430274 -7.1531525 -8.168185 -1.446532 -1.4812893 9.054103 8.127796 -9.207399 -0.6631354 13.952317 3.7860248 1.5883813 9.114356 -3.1686335 -10.447467 7.4741035 -9.546703 -9.124133 -9.161267 -3.058758 -12.760181 3.6938121 2.3264797 19.526472 -1.3252655 -7.257325 2.613305 0.8637583 -4.144866 8.417909 16.241207 1.0284635 -1.1026458 2.1466444 -7.8669033 1.8003919 -4.7142115 0.35331917 12.8094845 0.53482187 -4.3200965 -3.8430185 4.4700546 -1.684612 -2.0899677 5.7455473 8.4874325 -4.375495 5.8702064 -0.58954054 2.1182864 5.8224893 2.3926923 7.3131003 -0.5298508 -3.1160152 5.1495733 -10.652669 -2.41136 14.847536 -4.5209637 -3.2268782 3.906013 5.855974 2.4907968 -6.646327 -5.1874294 6.2748027 -8.217261 -2.7150457 3.200828 -4.871873 -5.0426784 12.408051 4.4241796 6.083863 -3.862309 0.77411246 0.08323484 10.586943 3.3593829 -8.565826 3.1210814 -7.3183947 15.985179 -6.174384 3.3120394 -3.8571546 -2.798479 2.0261846 -2.5612974 7.730428 -2.3106506 3.719078 -6.7958603 -2.2603264 1.8013433 -9.956782 -7.123019 0.95647347 6.7290792 4.2361336 -11.011199 -5.9587584 -5.2823043 8.158338 -9.959457 0.054504186 0.6385706 -0.83740366 5.5304093 -5.7156453 -2.4877667 1.2495328 7.074523 10.088836 5.6070075 3.3967671 -2.6870809 0.84451926 8.351954 -13.551565 12.334841 6.5169516 -6.6148496 4.9372563 6.238792 0.6494826 -10.441653 0.44142613 7.223417 0.76249135 3.8873982 3.4116423 8.835853 5.897168 -5.951142 1.4528904 1.0539827 5.6983232 1.224045 -7.762848 -6.4750524 5.2613616 -5.559267 -0.9590223 -5.535085 -4.2341433 -9.342304 5.6034093 5.9811177 -5.414303 2.4891455 6.236879 7.0198245 -4.769284 -5.871233 3.4511077 -4.152144 -5.6734343 -11.771271 -0.83973813 7.849964 2.788613 -3.3043976 -3.5441096 -3.1498547 7.058119 -0.6863619 2.3246028 -4.0083513 -3.7745883 -0.11129584 9.219099 -3.7933795 -0.76179755 -2.30561 6.2756634 -7.0741405 -0.3470274 7.050608 0.7170733 -3.6592665 -0.77332747 2.9357543 5.633647 8.031256 8.251987 4.9406767 -9.692084 4.3810854 1.9776772 7.4958587 0.0029475242 3.8365908 4.607549 6.6723633 3.160144 6.3463764 7.184326 4.376098 5.222794 4.107213 -3.414928 3.6924305 3.6408494 2.5511045 -2.8948953 -6.9512544 -5.433329 0.88442504 4.2536306 2.4856932 -3.4986608 -1.4142303 -0.07407774 5.2310257 -6.926437 -3.1048927 -0.55238855 -0.7925395 -7.2609363 -6.0062013 1.7868214 -1.6200161 9.176369 0.5742681 -0.117593676 5.746725 -2.0335076 6.7592793 1.5341284 3.7035582 0.21269202 -1.044406 -10.7563505 -9.243742 -0.60763264 -1.6237512 0.9219708 -4.4680986 2.1818352 -3.883578 3.9867465 -4.779029 -5.5769897 3.7579575 1.8268983 -0.9750359 3.324812 1.0561273 6.5423703 6.040832 -2.6630054 -0.19151193 2.664741 -5.437123 2.8720672 -7.393613 0.116830006 -4.4482555 -1.5683284 5.57627 -1.3505492 6.0781913 -0.33207244 -1.1740488 -3.9420552 -5.702515 7.140771 7.8486013 -0.7412279 1.4762127 1.5242761 -0.8700506 -8.103244 -11.187956 0.10281917 0.61021626 3.6852088 2.1186218 -6.2323303 -14.048143 -1.096475 10.257061 4.943221 4.2159677 0.57889766 12.884072 -1.6651574 -5.7502604 -13.175097 -0.9506327 -2.7481983 0.3172048 4.621944	5alpha-ergosta-7,22-dien-3beta-ol is a 3beta-sterol consisting of an ergostane skeleton with double bonds at 7- and 22-positions. It has a role as a metabolite, an anti-HSV-1 agent, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and an antifungal agent. It derives from a hydride of a 5alpha-ergostane.
3728869	-0.98508817 2.6071699 -0.71880937 -2.3467226 0.14622647 -2.8549852 -3.8691616 2.127826 -0.35689598 1.9791584 1.7600737 -1.8773086 0.59896463 1.4820584 1.2577492 -1.3327299 -0.73500717 0.51907027 -3.3560982 1.685104 -3.1106892 -1.3115718 -1.4516374 -2.335147 -1.3500605 -0.18676177 -0.6332574 2.216902 -1.4340391 -2.942046 -0.09128709 -0.8072101 1.57169 1.5575649 0.73198855 1.3900262 2.0441203 1.2786456 1.132286 1.1872149 -2.0618956 1.267232 1.1014686 0.051033452 -1.6812979 -0.95566523 2.9350014 -2.2230656 -1.3323339 0.029482335 3.8462086 -0.45460442 2.7684302 2.3417332 0.331839 0.18141507 -0.36187622 -1.6755803 -2.4329882 -0.31149203 0.31294608 -1.5667806 0.20898652 0.8154765 -1.8421131 0.7204484 -0.041366376 -0.3516889 -0.09668678 1.1913083 -0.20476542 2.0169168 -2.4384995 -1.7972854 -2.738505 1.1325122 -3.2926977 0.55946887 1.236037 2.4738607 0.48588297 -1.3410963 1.6019316 -0.06521337 -0.8117963 0.13256378 0.46007788 0.19946745 1.6888964 -0.36577955 -3.185639 -2.0012527 -0.82301563 0.8494661 -0.9169459 0.20363024 -0.10876728 0.84140337 -2.2394674 -1.4269078 -0.68084073 -1.8720453 -1.6441762 -2.6192656 0.59869474 -0.63468313 -0.3662305 -2.1368213 -0.5273645 1.276864 -0.51324016 -1.9061123 -2.0853121 -1.7841525 2.8772163 -1.065306 2.4083276 1.4652419 2.3651292 1.5206873 1.9557493 -2.6440692 -3.0748365 -0.6093555 2.9952857 -1.9863728 4.871306 1.9484562 1.8573558 0.17278852 1.8664696 1.3570516 -3.4993293 1.2876601 3.9556346 1.697231 0.2189293 -2.8255513 3.0700715 2.6217947 0.45933622 0.19444957 -0.3681143 2.0931444 2.9669309 -4.479595 -0.10799286 0.9729018 -3.192778 0.56241643 2.901701 -0.65485024 -4.334647 -0.8797799 0.40439677 -1.3050385 1.8634547 -0.25349194 1.229387 -2.8018587 -0.6337446 0.42954206 -2.4443994 -0.79099894 0.94503653 -4.544544 4.8337393 0.47837025 -0.7885672 -0.3367692 -0.58131063 -2.739177 3.8071275 -0.40175337 1.2397666 -2.1365876 0.24532092 0.049610645 0.5932511 -0.72531074 2.3845599 -0.43738687 -1.0876081 -0.8476408 2.487473 -1.3719239 -2.8726652 1.7956902 -1.5282933 -0.029042765 6.6228285 0.20218118 -0.23351498 -0.48832664 -2.2971406 -1.6491225 0.08247079 -1.077155 -0.1899831 -2.0747385 0.4763385 -3.0661983 0.82048106 3.0308893 -1.4003853 2.3951375 1.3236928 0.3144458 4.318414 3.2690268 0.41157633 2.2024164 2.1681147 3.5030093 2.5311306 1.4244518 -1.7453463 0.5821552 -0.7603229 0.08407755 1.5495312 -5.148079 -3.685203 -0.89100957 -2.7961233 0.2597834 3.1743858 -1.7011144 0.29185534 -2.4031727 -1.9526185 3.2563972 0.19958061 -1.64348 0.69250053 1.9447788 -0.3839178 -0.5816689 1.6024375 0.69513285 1.0811818 -2.7592962 -2.8415427 -0.19557095 1.5018667 -1.3987571 3.2773108 1.6378081 -1.875287 -0.9424379 2.353879 1.2725574 1.6657413 -1.1619716 -1.9439949 1.5268998 1.8846952 -2.8955715 -0.15030056 -2.1260066 -0.6846861 -0.74701 -1.5821772 2.0310433 -2.2782054 -0.29139614 -2.573634 0.7370287 0.9157981 1.5477908 0.13589689 0.90091836 3.362894 4.3524647 4.637405 -2.8385005 2.6788757 0.27345762 -2.1416495 0.21704814 -1.0498985 -1.8968724 -0.7910063 1.4567785 2.0354035 -2.1287766 1.7864871 -1.4508431 -0.5818656 -1.9043312 4.0797434 1.5035677 1.1339712 -1.4397166 0.31051603 -1.9779408 -0.032164656 0.79816025 0.915295 1.1054106	Pyrazine-2-carboxylate is a monocarboxylic acid anion that is the conjugate base of pyrazine-2-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a pyrazine-2-carboxylic acid.
91664	-0.7674087 4.312829 -1.4696163 -1.515792 1.6818758 -2.7672174 -4.8279867 -0.9475987 1.2779411 -1.1659172 8.974062 -6.6988072 1.4574928 8.474971 2.7175138 0.7378912 2.7849228 -1.9150438 -11.206886 7.449605 -3.4246745 -2.6377575 0.40640873 -3.2634492 -2.622032 -0.39247093 -2.1691637 6.556455 -1.0363283 -3.3142436 -0.34956482 -1.099312 3.4609265 6.42782 1.4291973 4.249599 -0.073038116 2.938167 1.9443028 -2.919298 -1.5696754 1.9599172 -2.2373462 -5.847366 -0.20475987 -3.5344825 6.1175694 -6.565518 0.4103989 2.5819485 5.672836 -3.2346864 4.1468163 2.9450874 3.6166108 1.7369046 -3.593385 -1.9097006 -5.450713 -1.4772692 -0.9171158 -0.77368927 0.5110786 6.6925406 -0.68376666 -0.5978801 0.23189035 2.6535397 -0.37530714 2.8168821 0.3420104 2.5237358 -2.7150924 0.3615331 -1.7182112 0.6214087 -4.6468143 4.3967605 6.4450436 5.9626446 0.8675788 -2.2584646 -0.72469944 -0.3889545 -1.5878711 -1.1717349 -0.20909521 0.29088494 8.249068 -1.7253274 -2.5350099 -1.877924 2.4325154 2.7264593 -0.03381835 2.5650792 2.6756773 1.2216489 -0.26195753 0.6139573 2.5667188 -1.9673917 -4.5863895 -0.49799553 -0.36764556 1.351679 2.0495806 -5.524177 0.44798928 5.137179 -3.5291517 -3.7045624 -3.9906793 -1.9656832 1.6187474 -0.3297447 0.8096356 1.0426332 -0.7143617 0.5798781 3.6007137 -2.862005 -4.2258415 -2.1987154 4.731621 -6.079077 7.015612 0.28443256 -1.4185534 4.1515803 2.667725 -1.7654527 -6.733911 5.6098447 5.1433783 2.0864205 1.0492882 -0.014030695 3.586372 4.8845296 -1.130984 0.5355103 -2.7823842 -1.6226475 5.929525 -6.392669 -1.7208432 3.788365 -4.5370026 0.817541 3.772254 -0.634863 -7.507837 0.7694074 0.716567 2.1979976 3.7951314 1.6409161 0.7894683 -5.0760646 -3.0534468 -1.2048305 -6.107658 -0.2995501 4.1240416 -3.6986217 9.571892 6.2468457 -5.046499 -0.54706573 1.9139698 1.6097591 4.897987 -0.936165 2.1056244 -3.2906835 5.350407 -0.25225246 -1.4146953 1.1460502 1.3252668 2.8991134 -1.7943476 -3.2004206 3.8187613 -0.24776037 -5.4030337 2.3987389 -0.19662407 -0.9696175 4.1625814 0.95136726 -0.019751012 -2.4478252 -2.043776 -1.926285 0.5792397 -4.1041865 -0.87139493 -1.1934415 1.2336421 -3.8094363 3.6510234 1.6222925 1.497282 0.77634984 -2.0214703 -0.3220541 3.4909263 2.2556117 -5.0270324 3.9855192 2.0028963 1.5693034 1.003495 2.033832 -1.964504 4.5894284 0.40491793 -0.1897239 2.373363 -6.9830904 -3.1723356 -0.005226344 -3.488406 -1.5995932 4.8603754 -6.3068357 3.4126606 -3.807122 6.288436 8.818921 0.76002467 -2.6670852 -1.1305583 1.9923974 -0.02886393 -0.24556327 -1.6645299 2.7010176 1.0361913 -3.3046715 1.347181 0.40859365 -1.9917498 -1.393115 4.1055675 -0.6855881 -2.6141777 -0.5462082 -2.605706 2.4150462 5.3882756 -3.7339454 -2.794755 -0.37945113 1.1591429 -2.3570762 1.5235487 -2.4849837 0.43197 -0.61316264 -3.9137108 2.2252693 -2.1076608 -0.71410024 -1.1637449 1.1063905 0.4189292 2.2950728 2.9775524 -3.929006 3.4471047 4.2201414 8.409065 -5.3173885 3.7291741 2.5587778 1.4887009 -0.6454336 -5.3841634 -6.637696 -8.095923 5.0918193 3.1692176 0.43958873 4.9775047 -1.4811797 0.5818699 -2.6968408 1.2333121 2.297743 2.9327295 -5.1518784 4.609738 -0.9432268 -1.2939651 4.532146 -0.5386537 2.044668	Tolclofos-methyl is an organic thiophosphate that is 2,6-dichloro-4-methylphenol in which the hydrogen of the hydroxy group group has been replaced by a dimethoxyphosphorothioyl group. Tolclofos-methyl is a phospholipid biosynthesis inhibitor and fungicide that is used for controlling soil-borne diseases caused by Typhula incarnata, Corticium rolfsii, Typhula ishikariensis, and Rhizoctonia solani. It has a role as an antifungal agrochemical. It is an organic thiophosphate and a dichlorobenzene.
11476	-0.7241956 2.3471885 -0.24002558 -2.305119 0.12893218 -2.3737962 -3.116775 1.600677 -1.5957538 1.6846569 2.2546682 -3.0143008 0.728961 4.280801 1.7609978 -1.0738485 1.3943369 -0.22085649 -3.779055 1.677301 -1.8695611 -1.355581 -0.29313496 -3.008643 0.26912904 0.11895652 0.020880856 3.4553404 -1.7019391 -1.9600043 -0.12563509 -0.8053693 1.0209242 1.3300996 0.03149753 2.6608315 0.8750807 1.2809461 -0.25320122 0.11195416 -1.3348386 0.54014766 1.6957422 -2.5544994 -0.8994756 -1.1829866 3.3613544 -1.0582311 0.33976948 2.9224808 2.4023466 -0.79364 1.3689677 1.0832394 -0.7701113 -0.58631724 -1.2390231 -1.9299096 -1.8570515 -0.02429092 -0.9564003 -0.7099329 -0.25857568 0.95239437 -0.22832784 0.7047492 -1.0290434 0.24283987 -0.9690459 0.61906433 0.33894086 1.0879817 -0.5150007 -0.07711145 -0.9429127 -0.6588986 -1.2788715 2.8832123 2.200716 2.2889345 1.371061 -0.854813 1.1161722 -0.58400565 -0.4843238 -0.022955894 1.5789237 -1.1460905 3.4776464 -1.4035071 -0.973305 -2.0199149 0.031602383 -0.34065294 1.0199798 0.5624614 0.3852839 1.4030459 -3.1169028 0.3329618 -0.87862766 -2.0928483 -2.285012 -0.62766445 1.32666 0.53734356 0.42891675 -1.5828607 1.291833 0.30282447 -1.1342812 -1.2089322 -1.4906437 -2.284334 2.5106587 -2.1828043 1.9214634 0.40225643 -0.11161727 2.53277 0.6220629 0.34748644 -2.268979 -0.5905926 2.6746657 -2.9769793 1.7338018 2.0411527 0.4173086 0.5961707 2.4014 0.9389968 -3.1919467 0.30581492 2.7235374 1.8437359 -0.4436283 -1.477189 2.3684871 2.748308 -2.2108543 0.2630762 -0.6397021 1.1220632 4.6702933 -4.02091 -0.9392506 0.99939144 -3.3411217 1.6674689 3.7641058 -2.4916282 -5.5921617 0.6760304 -0.69775385 0.02320525 2.0319552 1.0291188 1.2403908 -3.3321702 -1.0415685 -0.11610411 -1.8441527 -1.5601808 2.599989 -0.60292476 4.289101 1.4435973 -1.0239127 -0.728033 0.4158004 -0.06291733 2.6776109 -0.40359455 0.62574697 -1.8752738 2.2888002 1.0955113 -2.4815419 -0.22284111 2.8029308 0.20142686 -2.6011217 -0.4682314 1.4368316 -0.2552897 -2.2468305 1.4354615 -0.9570515 0.3878014 2.922121 -0.24901569 -0.77535665 -0.5942538 -1.8215878 -0.85287154 0.2679598 -0.21593319 -0.11676261 -0.28835833 0.2946157 -3.5466096 0.57443124 1.506515 -0.5824187 0.4006837 0.26103854 -1.0177608 2.735889 2.2300618 -0.28210178 3.366616 0.71998096 0.21845165 1.2622514 0.16743442 -1.5002074 2.1235056 0.37550232 -1.8848406 0.6418805 -3.655993 -3.186144 -0.21489775 -3.0076218 -0.24718162 3.208475 -0.7466001 0.22796547 -2.2161658 1.0231162 4.2470446 0.9292928 -1.4964821 -0.89164174 -0.17750004 -0.99385005 0.28647986 0.6393589 -0.065092586 -0.3215006 -1.7717645 -1.1401178 0.25505093 0.07891761 -1.3304783 1.2562001 0.31193903 -1.9545648 0.92036927 0.25142974 2.8388343 1.4999305 -0.77848375 -1.3201531 -0.840223 1.3759934 -1.6632668 -0.14480253 -2.8777342 -0.68077886 -1.30803 -2.4146984 1.4990883 -2.9952893 -0.17988442 -0.27850765 0.17338197 -0.062525064 2.0223863 0.5182345 -0.48694575 -0.15741089 2.8338583 4.253305 -1.8886995 1.5458909 2.7646804 0.865224 0.14638114 -3.0142882 -2.943568 -2.0611773 2.8344948 2.3688807 -1.9098126 1.5926099 0.36811864 2.623261 0.5098235 0.6909828 0.5633522 3.2328908 -0.8236995 0.5690846 -2.7308712 0.8265925 0.43160507 0.18523303 2.243042	3-methylbenzyl alcohol is a methylbenzyl alcohol that is toluene in which one of the meta hydrogens has been replaced by a hydroxymethyl group. It is a primary alcohol and a methylbenzyl alcohol.
72715778	6.138455 11.87401 -0.35380715 -0.92477095 -0.49811408 -13.180491 1.4235959 7.7880116 11.42664 4.1131015 8.401061 -7.3996572 -4.6652775 14.610487 2.6995506 -2.5386813 7.273105 -1.2394085 -22.408068 10.826592 -9.247514 -14.967949 -11.696475 -2.2423217 -10.051504 1.6020563 -1.3114629 11.397761 -1.6803222 -9.836926 0.91516244 -1.8556657 1.7334547 9.499528 15.919402 1.9953218 0.4440207 9.441096 -5.07562 -3.7452362 -7.564698 5.802411 2.3267043 -6.861182 -6.187834 1.7413942 3.8224032 0.5422796 0.80414796 4.9692163 12.305011 -7.9463344 7.780228 4.078073 9.872373 -2.6009614 -3.7239676 -0.32113856 -10.057233 -2.1496434 4.518096 -2.6135416 1.9026406 9.869854 -4.568758 -1.3075017 3.150136 5.896166 4.5135484 -5.4719763 -0.18658078 3.5976384 -12.723556 3.144866 0.813027 -2.1690056 -13.801844 9.071741 5.4364586 6.2398343 -6.2062364 -7.6996984 0.40875655 3.7421353 -1.951579 -3.370556 11.17069 2.3586144 9.071254 -5.961964 -2.0584831 2.233842 1.1063528 0.6428856 -7.804277 3.7497547 9.01406 0.049390763 3.1758687 -3.5310783 5.405581 -1.8166223 -12.2343025 -0.9225636 6.8578787 1.1196338 1.2149513 -7.284669 0.4271829 11.324205 -10.384584 -0.5255742 0.9197379 -0.7038682 15.060233 -3.4002297 -0.32118443 -2.6490166 10.090015 5.8809805 10.680348 1.1508492 -16.58448 -2.8642182 9.064824 -18.026493 16.703972 7.4067287 -3.0888464 11.299921 4.381342 1.95263 -16.398628 12.41431 19.533821 3.4278116 12.507788 1.0725652 13.171812 15.352058 -0.3623905 -3.2222261 -1.6480496 5.5102787 17.478992 -5.924783 -3.8748472 18.301132 -11.309784 0.47566658 7.554584 5.3795376 -19.127071 -2.2403193 -0.5327095 3.2143586 14.284611 10.854939 10.126759 -6.764805 -9.872946 0.9676349 -16.781841 -1.5002854 2.1419842 -8.006287 20.69577 8.233233 -14.580995 -3.166494 7.254301 9.347963 7.510883 -4.976096 -2.6818404 -4.4975286 12.835151 8.678767 6.2165375 3.5263393 -5.7651896 3.040553 -6.3913813 -0.8611858 3.2396522 -4.703976 -1.5475398 -1.3275368 2.0075605 -2.481934 7.1164794 8.485302 1.3122368 -0.26324803 -3.1110826 4.136175 2.07934 -4.51662 -3.6868432 2.8633666 -3.5024383 -4.55898 6.156248 11.846391 7.55112 5.0041175 1.3192817 -3.3263824 5.1787114 9.51165 3.3288002 -0.48023018 -6.243084 1.3624923 -3.8639092 4.0925736 1.7743459 4.4081955 3.8616025 -2.8166237 -3.3710775 -8.586183 -3.64243 3.4566963 -6.666418 -10.81157 -5.181562 -3.2842555 2.3633723 -1.9545133 0.6747249 6.827952 1.9031161 0.63983583 -3.114136 -1.3520279 9.168876 -1.9660935 -5.725428 -6.0841465 1.5847995 -4.5749154 -5.4900827 -2.8901577 6.0593576 -1.6162398 2.5740805 -0.65719295 -1.8491817 -2.94777 4.795855 4.563753 0.67308855 2.739172 2.1809163 8.486078 0.3778029 -13.262372 -2.8070385 0.8582207 -4.485526 -1.1912675 -2.9066453 -0.7047016 0.7499436 -4.1557865 2.5654688 0.14491896 4.369152 -1.358112 3.3049755 2.1697764 3.747406 -3.3131802 13.47176 5.0755396 3.2341673 -7.37618 0.9538853 2.7677135 0.6440872 -8.752 -6.6007752 2.9093542 5.7959847 -10.527647 -5.1473494 -5.0609903 8.3319845 0.9266802 2.1585462 -5.888949 15.882767 -5.487872 0.46010435 -11.440478 -5.267783 0.47467083 2.73027 6.7619605	DTDP-beta-L-vancosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-vancosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-vancosamine.
14257662	-2.5681498 17.020582 -15.067619 -4.3374476 1.6430978 -19.391666 -11.591273 6.1618524 -12.622452 9.846885 0.5371256 -21.925724 -2.450529 -2.3068695 -8.879207 -7.6379476 3.425114 6.437782 -18.661322 7.6057234 -15.224513 -9.672869 -11.798953 -19.2042 -8.394814 12.949159 4.134002 14.489922 -9.684447 -15.680009 -3.4936955 -6.109876 5.4198003 18.080807 10.206383 4.4469357 -9.751113 2.04905 -2.997523 11.494566 -6.0516768 1.562946 0.33283386 0.020675069 -23.605309 -6.8017654 2.9225364 7.6306114 -1.3584398 10.345518 6.7893724 1.073861 4.6769805 9.638715 -0.33251315 -1.1705903 5.3987722 -3.7419865 -8.712759 -6.1279774 -0.08782286 0.32113045 7.2001786 12.989326 -11.1783 3.1799538 9.953324 15.528591 -0.84332794 -0.75090456 0.56424904 18.663868 -20.772058 -9.253686 1.1601882 -12.415185 -16.667469 15.518433 14.587023 21.353352 -4.078773 -19.914806 -2.2841127 23.513731 6.6088686 -3.2849092 9.891652 2.0773523 24.600578 -10.962723 -3.249508 -5.85206 -4.635683 10.722156 -13.390907 10.437211 -1.43795 -5.2650695 -11.338492 0.4215591 1.5459986 -9.492791 -22.377632 -7.6644697 20.637722 -2.264266 0.765395 -11.221847 -2.292266 27.074104 -12.375547 -12.0359125 -19.610825 -1.1362076 20.450708 -12.039183 14.420992 4.849568 7.692889 20.823393 8.337487 -5.2063336 -23.04483 -5.3878584 21.687332 -28.505981 33.4272 16.881266 4.714284 18.620783 27.162363 -10.070019 -20.378014 21.361006 28.391445 0.7393977 6.0838614 -2.935666 21.177362 14.296416 -5.0330873 -10.267032 5.6154304 21.06333 28.782648 -12.565899 -10.123938 22.473797 -22.265297 1.4411398 13.096014 -1.8558583 -24.193336 -0.59736705 -4.5682216 -5.4227896 28.31158 7.4892783 18.287813 -22.30974 -19.657839 1.3291854 -29.048107 -11.046036 6.866647 -16.619173 34.537453 16.78924 -13.544934 -12.182808 -11.844058 8.823971 18.101315 -4.585776 4.625794 -15.817591 15.785399 25.228998 -22.217665 -9.702471 11.614561 -0.9978133 -15.075218 -6.822716 19.094461 -4.3852954 -5.00054 8.727955 12.0261965 4.389101 29.283195 13.28266 8.731112 -9.85055 -17.339495 8.048377 9.610246 11.046056 2.5050135 -1.4935163 -5.943575 -23.533503 10.463076 17.710073 2.302366 0.682555 8.927402 -0.6769399 3.4890606 11.92214 10.229231 9.420881 9.433412 -4.530804 20.082857 10.119395 -9.769627 -6.326928 -4.577522 -2.5901542 16.056751 -17.405111 -14.021431 -2.6767902 -29.257025 -7.3554153 0.8624894 -8.853916 -15.741 1.0724194 -2.899604 8.181336 -6.6869535 -4.689216 1.6368612 8.7838955 12.936805 -0.8873518 5.6039968 -1.1416544 8.323594 -10.863208 -11.676575 3.963469 -5.126157 -15.966965 6.41199 0.9081358 -5.798138 8.8890505 28.498825 12.040015 -8.384996 9.183103 -10.750698 14.33532 21.552677 -20.169567 0.8662871 -15.883214 -5.587336 -18.712868 -19.223894 2.9518719 -8.176147 -4.0131936 2.3466494 9.49473 18.31217 4.0316186 -8.420297 -0.95467013 3.3441553 16.513165 18.344906 -12.187483 0.9635607 1.8082571 -9.903491 -13.273469 -24.001148 -14.526106 -10.317693 5.1685553 17.653704 -13.584293 0.9772887 3.6845186 18.641872 -6.31964 12.883918 -14.025074 22.432482 -1.4274727 0.8980831 -19.838974 14.264017 -2.2085905 3.748917 13.362484	Felypressin is a synthetic nonapeptide comprising cysteinyl, phenylalanyl, phenylalanyl, glutaminyl, asparaginyl, cysteinyl, prolyl, lysyl, and glycinamide residues in sequence, with a disulfide bridge joining the two cysteine residues. Its antidiuretic effects are less than those of vasopressin. It is used as a vasoconstrictor in local anaesthetic injections for dental use, and is an ingredient of preparations that have been used for treatment of pain and inflammation of the mouth. It has a role as a vasoconstrictor agent and a vasopressin receptor agonist.
7058180	-3.494333 8.1392355 0.8823509 -5.0414777 3.9304044 -14.939018 -7.613004 6.0714583 1.2460135 6.9968357 9.862862 -13.379941 -2.6261413 11.581356 7.249278 -2.7175076 1.0299735 -3.0874078 -20.6167 8.172929 -10.833046 -7.9583015 -10.996557 -8.047932 -4.738782 1.8284159 -1.328743 8.311946 0.80311775 -11.134977 5.15307 -0.4254367 1.6550859 6.405105 10.21762 2.398406 -0.16936499 9.069478 4.6268125 -1.9323959 -6.8937793 0.78491974 -0.78410625 -3.942066 -5.4085016 -2.8183997 5.767412 -0.6924796 0.031061903 10.376848 11.174622 -3.8211317 7.926202 5.46782 6.76682 -2.5615304 -0.62734747 -2.469462 -6.419228 -4.0782013 -2.0961297 -3.57743 3.1213078 5.0652795 -6.8444214 0.9500246 2.0013983 -0.9341242 -0.48724657 1.5350013 -1.7380407 1.671431 -8.119361 2.3560088 -3.9613397 -0.019266129 -9.587694 8.06429 5.2590737 7.6720047 -4.1138544 -5.7152996 0.72946686 4.895995 3.1105626 -0.93202585 8.626315 1.55472 8.043362 -5.0955505 -2.2610304 -3.897571 0.87048924 -0.6647828 -1.5542841 -0.120218664 2.5493228 1.2915167 -2.949728 -2.0789735 0.46762002 -1.9877923 -9.32186 -1.0832313 6.434151 0.886757 2.4101934 -3.7144225 0.5798218 8.468884 -8.918096 -2.649888 -6.5160775 -5.0512605 12.171881 -4.635673 2.5982885 5.681791 8.427329 7.593244 9.766506 -1.3502598 -12.977337 -0.18376921 11.787008 -13.850096 17.217375 9.841641 -2.6164477 6.770677 7.7093134 3.0760632 -14.626545 11.536274 15.626647 3.8480844 1.1029283 -5.932199 12.689292 8.775444 -2.8965585 -1.830651 4.6462774 7.8576703 16.39125 -9.650284 -2.186054 11.42893 -14.080394 2.431254 11.291793 -2.4718432 -17.728191 3.5174954 -2.364336 -0.8391135 11.593188 6.3684816 11.478424 -8.315587 -7.2617297 -0.82350206 -11.965935 -4.8026247 6.5334377 -9.152618 22.613451 8.381311 -6.0047364 0.14431451 3.0765977 1.1228188 10.502413 -4.099208 4.3314633 -5.2345986 9.206911 2.2122898 -5.239914 -1.8023667 3.6037633 0.47392654 -4.5613613 -3.0210307 8.750645 -3.9477339 -6.02654 0.39227632 -1.4452962 -1.9940315 13.505984 0.26949847 -0.26933855 -1.9044882 -4.8360476 0.77187896 -2.0948613 -3.1748486 1.3638461 0.90783226 3.3394446 -7.577375 4.0156155 6.8438716 2.7015672 1.8754094 2.2095547 -3.902747 6.911624 6.714099 0.6022601 6.1117067 2.587059 5.7783113 2.2125974 9.518508 -1.1224389 7.210963 1.0927947 -4.096221 1.5977714 -13.321309 -7.0338593 1.4047301 -8.694773 -4.7572165 1.6945128 -3.5984557 1.5824403 -1.901355 -0.80890584 9.362151 -1.1951408 -3.1962652 -0.22464523 2.8377938 2.9970777 -0.47226307 -1.8923982 -1.9652969 1.3629253 -4.961722 -4.049602 -2.106024 2.372859 -1.2682289 2.2086918 -2.6512465 -6.876315 -0.30031788 6.054554 6.648964 5.4440756 2.241796 -1.7688715 4.6902723 2.2484643 -13.634736 -1.6111218 -4.90686 -3.374837 -4.4012833 -2.5362632 3.9435766 -3.0156174 -0.8585448 2.1524107 4.1191044 5.3630137 4.0765944 0.60537595 0.58612514 3.7084918 5.387618 18.355995 -2.9908953 3.158409 1.254577 0.9598295 0.51189256 -5.1568813 -6.8498545 -3.5163612 5.682865 6.9919987 -6.6232347 1.7274065 -3.9705703 6.8840275 -2.0566611 7.0312667 0.3597237 11.703642 -5.708167 2.1851835 -10.538149 0.026079267 2.5515344 3.291274 4.746602	Puromycin(1+) is puromycin monoprotonated at the amino nitrogen. It is the predominant species at pH 7.3. It is a conjugate acid of a puromycin.
91850995	-4.267844 12.063887 7.290836 -0.7731149 1.1543679 -33.240547 3.673171 -0.90713364 20.20894 7.229976 -1.1802447 -8.892624 -16.155355 11.562428 8.57623 -4.858746 8.86013 -14.330214 -39.568886 18.779613 -9.2932825 -24.13641 -18.463928 -8.3810005 -14.873396 3.8199677 4.078723 9.8255 2.6495965 -9.279811 3.903108 -2.8746984 5.2779922 14.451321 28.222237 -0.2914362 -8.813286 16.569016 4.107551 0.05435688 -18.743614 6.0326285 -3.3705037 2.1237042 -4.881391 0.72470164 -1.605925 12.21055 -1.8656868 34.75042 11.527849 -5.1418357 16.61772 2.1667435 24.741076 0.30187905 -6.6762853 15.891826 -6.2767215 -3.9218915 7.0533843 -12.3516035 1.4869894 8.966158 -9.844829 -0.69241834 6.8569965 7.024713 -2.0674648 -12.920895 1.3557428 7.9190297 -15.544534 7.26022 0.49499127 -11.131505 -27.283438 18.784737 -1.8528388 3.3943987 -14.093793 -12.0241165 -8.909779 4.4515395 8.773 -3.0805042 15.611397 4.6100173 12.811443 -5.7149906 -1.438466 -0.87095445 -0.96704197 5.0135646 -2.3771374 -8.744706 13.967676 5.5607476 -0.17267828 -5.96948 15.676629 -1.0259123 -22.8587 -0.7426903 15.389559 7.1153755 -1.4485499 3.634271 3.2525873 7.2883525 -11.908545 10.621471 7.5755515 -3.9800594 24.177608 -16.081558 -7.5875883 8.282997 17.036312 13.596642 15.849509 5.631131 -19.751186 -5.974924 10.351327 -31.863794 25.869995 13.11026 -20.513649 13.114322 -0.31282073 7.029053 -19.587711 26.69689 35.196636 7.697976 9.089102 -5.718224 25.246048 22.367516 -14.280996 0.1715532 7.1181927 7.133887 36.644188 -11.903061 -13.2965355 26.454912 -21.079191 4.0652075 15.262809 6.8750253 -15.92953 6.204955 -0.101821095 10.037413 30.579487 16.646374 32.39181 -7.0406017 -29.882574 1.7035724 -14.258766 -1.0766201 9.801426 -4.305357 46.69352 12.017166 -17.460888 -0.2501052 12.876538 18.354204 13.839844 -4.495585 -5.404446 1.4930711 21.097767 20.429619 -4.8160243 -2.6725872 -18.057722 3.902948 -16.226309 0.19172795 1.8087102 -6.4786253 6.005488 -14.068392 5.754754 -1.8744798 10.905268 8.811627 3.6938725 11.494827 0.98863786 12.937096 2.8655927 1.7599859 3.3722503 3.8293018 2.20296 -2.2968016 9.141597 21.928215 9.1088295 -1.7703943 -4.3210135 1.0685027 -0.53017104 13.754018 3.594771 -3.906509 -13.005642 -6.6113977 -8.879055 13.567213 -3.7565737 0.69445354 8.374341 -10.873444 -4.119495 -2.3288622 -0.6925036 16.189568 -6.57964 -16.439222 -15.899363 4.85454 7.9633493 7.631824 0.49105912 4.169658 4.9004483 3.3711977 -4.3945813 1.9483653 18.36044 -1.3175073 -22.879368 -10.028924 -5.9869037 -2.8359468 -1.1763096 -3.5604212 14.142032 4.50339 2.389017 -11.626364 -4.349698 -3.2123506 5.632662 5.5077667 -11.244476 9.204592 11.661603 13.932433 -0.1307329 -24.546701 -11.252883 6.318316 -12.197142 -11.032271 4.7758737 -1.5787054 3.2418573 -7.1918263 12.074114 8.869688 16.299911 -3.184864 1.867265 1.4322642 1.5449558 1.4407021 25.639688 24.06691 -2.1745238 -11.43424 11.990638 10.71467 1.3855646 -5.148213 3.3569994 -0.01941897 16.661802 -14.989324 -9.929454 -6.8718596 20.314632 6.116509 7.6466317 -9.433798 28.774986 -2.185386 7.5566397 -24.339281 -3.6749687 -6.255838 13.952485 6.415715	Beta-D-Galp-(1->4)-alpha-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-alpha-D-Glcp is an amino tetrasaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl, beta-D-galactopyranosyl and alpha-D-glucopyranose residues joined in sequence by (1->4), (1->3) and (1->4) glycosidic linkages. It is a member of acetamides and an amino tetrasaccharide.
36273	3.0703206 3.5269105 -5.5286484 -1.2740037 -5.1963778 -1.6167734 -2.3114944 0.8606389 -3.173519 4.600154 4.298538 -6.090438 -1.529363 3.7071607 -1.397613 -1.0688931 7.2822285 0.29088613 -3.5817244 3.8254025 -2.127802 -1.7436672 -6.7458425 -1.219415 -3.2613773 0.7474686 0.74365497 5.953029 -2.1255445 -5.658848 0.38393244 1.369761 0.4412204 7.104166 6.8536024 -0.44693586 -1.0725863 -1.4847314 -1.5455092 0.4870826 -5.3341804 2.6797352 6.6500335 0.47153264 -3.7234344 1.7348055 3.3963385 -2.99053 -3.896889 -1.1618698 4.6403637 -0.34440047 0.91860104 0.5486725 -0.48210502 5.395441 -1.7988609 2.1091108 -2.1206126 -1.6011755 6.9047365 -4.152265 -1.449678 7.0589647 -4.6222944 2.373478 1.6674176 4.298771 -0.21132809 -1.3788766 -2.0459807 3.02592 -5.0039115 -4.1082664 0.49105132 -5.055826 -2.2168818 6.677391 4.2909064 6.3165674 -4.1361995 -5.3563294 -1.2453673 8.697937 3.1767635 -3.2364552 1.7569348 -0.51811993 10.082138 -5.024858 -1.8195276 -3.0504515 -2.9729836 4.812265 -5.0383472 7.3132625 -0.53066176 -0.7557144 -4.0430965 0.28132373 2.3527439 -8.887729 -5.55291 -0.3338699 5.084114 0.8984795 -3.9057236 -4.0528674 -4.5131288 6.3114166 -2.2933311 1.4460373 -1.8224915 -1.9877079 5.22889 -3.8922048 1.8260494 0.46540615 3.4148152 6.1310434 -0.9566757 -1.5246727 -2.9602523 0.036824904 5.8553877 -7.0470448 8.992605 3.2109723 1.4209156 5.74297 2.454535 0.9460775 -9.655579 7.5605893 8.4982605 -1.0118188 3.71093 0.5916728 5.20792 4.3016706 -1.0968065 0.59329927 1.989646 3.1710403 6.8974824 -2.6949873 -8.010178 10.317108 -1.7902164 0.30871573 0.20664549 -1.752944 -3.1413794 0.22022544 0.10519657 -2.5178545 4.159982 2.822092 4.9789624 -5.222175 -4.6360555 -0.86712193 -10.599113 -0.57732785 -4.9121246 -5.848892 14.103849 6.6179624 -3.8738856 -4.545857 -2.140314 1.2529427 5.7854986 0.77550673 -1.968115 -1.9933782 1.4138122 5.9923944 -4.574412 1.3707863 1.3126183 0.5709464 -4.985564 -0.53147435 2.7033606 -1.3049392 -1.1726785 2.1960163 -1.3905617 0.6059221 9.601401 2.5392592 6.459275 -2.8187227 -1.3478551 1.595788 3.2658315 -0.27768573 1.1672869 1.7406381 3.4409919 -2.0908833 2.0918503 5.7993093 1.9214665 2.9744425 4.7514844 -2.3626254 0.77746195 4.781126 4.8523855 -0.6306161 0.9491622 2.0983756 6.442239 1.5056224 -0.4279858 -4.1457953 -1.3260036 2.1454318 5.4801683 -6.285419 -2.8938193 -4.879646 -5.5668488 -3.3951619 -1.4675131 -2.201338 -3.5623019 2.900918 -1.0725397 0.72123873 0.79974186 0.46174672 0.3539017 2.6687512 -1.011606 -0.23387405 -0.68288565 -4.7844777 -1.8635997 -5.7189965 -5.842438 1.3669773 -5.636689 -1.7858084 3.1319375 1.7203541 -4.907385 -0.77534646 6.9277143 4.0947294 0.7079479 0.44480205 -1.6918802 6.3590455 4.187327 -3.6922858 -0.26029658 -5.255563 -4.937813 -0.5915029 -6.1788735 1.2973045 -4.0799284 -3.567055 0.70950955 0.60899746 6.3684525 3.167731 -0.81541127 -0.04633242 0.025024772 5.6473875 5.2958207 -3.869647 -3.0730991 -0.65985465 -6.0932717 -4.669755 -6.3651247 -2.4230106 -2.9158168 1.772673 2.2885456 -4.2290807 -3.0578225 1.2143719 3.2153642 2.9219017 4.650397 -5.054044 6.3356466 0.52248764 -1.2859784 -8.493565 1.1392108 0.45397127 0.68051183 3.331506	Mecillinam is a penicillin in which the 6beta substituent is [(azepan-1-yl)methylidene]amino; an extended-spectrum penicillin antibiotic that binds specifically to penicillin binding protein 2 (PBP2), and is only considered to be active against Gram-negative bacteria. It has a role as an antibacterial drug and an antiinfective agent.
4336361	-0.046002626 5.2275224 -3.6750362 -1.6518925 1.807266 -4.3622327 -9.188546 2.6599767 -3.8974597 2.5266194 5.8231874 -5.939252 -0.07669112 8.384986 2.333447 -0.7903953 3.3291464 2.106003 -8.31057 4.436134 -4.7875834 -0.5402866 -2.9854198 -5.784021 1.7208253 2.2301307 -2.7611952 8.848621 -2.035226 -5.9557905 -0.4402491 -3.3416774 1.6317784 4.4754944 1.2600074 3.0012577 2.276364 6.3994937 -3.089122 -2.2493143 -5.245804 -1.9685003 5.129752 -4.9250197 -2.9828494 -2.6918554 6.5963573 -4.969787 0.07940587 1.6701498 3.9855924 -2.1952648 5.813885 -0.13790564 -2.3335493 -0.23706602 -4.5184717 -3.5609677 -5.3455195 -1.010205 -1.241287 1.1777941 -1.2459319 4.4915433 1.4029119 1.3485221 -1.7968702 -0.6682014 -2.11114 2.4179215 1.3770698 1.9860373 0.53048027 -0.020650461 -0.33228606 -2.2436812 -1.1190585 5.9917054 8.736542 8.178258 2.7034533 -2.3099127 0.8679751 2.6665034 -2.3094275 -2.764504 3.1651044 -1.7366982 10.399677 -3.1774387 -0.48088357 -3.445903 -0.5684029 -0.89196926 -0.66549253 3.9845917 -4.1093574 0.80635613 -3.860971 2.0413 -0.28240636 -4.5395403 -5.593645 0.1307252 0.68914485 3.419813 0.51248074 -4.2914014 -0.6133687 4.433721 -2.7892573 -3.7446957 -3.7958198 -4.2114105 7.4841166 -2.7140732 2.9297664 2.2559943 -0.6017411 6.326941 2.3467033 -0.5762635 -4.4924636 1.2758619 6.179527 -8.827302 5.8877325 4.534803 1.522572 5.2012534 6.624513 -3.1085434 -8.85105 2.7230706 6.7972026 4.019744 1.8445307 -0.13438505 3.0433557 3.9520507 -4.552819 1.0659636 2.3855562 1.4988744 5.716719 -4.581624 -3.3443286 4.648059 -6.5045652 2.3647554 6.58905 -6.273372 -9.422086 0.16676547 -2.0057924 -1.0843481 3.923719 0.36463732 1.7615159 -4.2117505 -0.8673873 -0.68134296 -8.279182 -3.560441 2.9873857 -3.140977 7.9303284 5.0434465 -2.4755347 -0.5697587 -0.21087474 0.15689467 4.851327 -0.20796382 2.3965526 -4.257578 1.8257225 0.13758531 -7.290061 -0.0659073 5.7854586 2.2183073 -3.6302075 -3.467551 3.3199382 -1.0740091 -6.081032 4.9956946 -2.4544978 1.5420449 7.6347733 -0.15141353 -1.4985142 0.8286922 -4.431239 -1.4504201 1.9260161 -0.98509634 -0.1867556 1.5610212 4.2144847 -8.700183 3.2820675 0.8513902 2.8948224 0.69513416 -0.5632691 -2.0360913 2.737673 1.4593558 -2.9520419 5.7744637 3.5696208 -0.6425083 3.9913445 0.75303096 -1.4564077 1.9256886 -2.863076 -1.668921 5.2470994 -8.692873 -5.5292115 -2.8003824 -7.0019207 -1.6444565 3.011339 -5.249793 2.226239 -2.0969057 4.6650176 6.0594797 3.9362566 -0.93649536 -1.9237254 0.27512884 0.4545164 0.7374719 -1.2998229 0.3370137 0.16089359 -7.871594 -3.9641285 1.5697492 -3.8345082 -1.6294703 5.4908724 2.472292 -4.4388547 1.5965886 3.907168 7.586508 6.2412047 0.19124977 -3.7187097 -1.9291277 4.6758122 -3.9216263 -0.46773562 -6.3614035 0.47726625 -0.004221959 -5.728743 0.4583987 -7.229363 -2.1181018 -2.3244064 -0.84176564 3.2584047 4.0226517 1.356083 -5.628977 0.35412374 9.645434 10.208198 -5.1659174 1.1461903 4.2310033 -3.846704 -4.214406 -9.46544 -8.20916 -6.2564597 3.670831 3.0714936 -3.0699224 2.7310903 -1.4371241 5.2186 1.5539981 0.26820207 2.0380607 7.9634194 -4.9879546 3.4902968 -5.675517 1.8867284 3.066708 2.941795 3.9325523	Clomipramine(1+) is an ammonium ion resulting from the protonation of the dimethyl-substituted amino group of clomipramine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a clomipramine.
14625150	0.28978127 1.8095074 1.2232363 -2.0976582 -0.47978532 -3.3530514 -0.7584025 1.5346553 -0.9075941 1.4457531 1.9347532 -2.0430696 -0.8858429 -1.3548033 -0.94899833 -1.4828137 -1.2727003 -0.15478761 -2.5716813 1.0758693 -3.7141364 -2.8547554 -1.7106196 -2.7600083 -0.7156135 1.3649168 1.3773396 1.7655876 -0.71683145 -2.1839187 -0.5110794 -3.712101 -1.1793904 1.9553363 1.993518 1.3103075 -0.3020239 2.939699 -0.30527171 2.6265323 -1.893742 -2.0772092 -0.4108789 0.14449602 -2.342601 1.0472885 0.31234673 0.85726047 -0.9383521 2.6719012 3.102697 0.6755117 2.2442718 1.3978773 1.4449644 -0.76971316 2.026361 0.07600699 -0.9451525 -0.6515109 1.0548284 -2.1773903 1.5401809 1.4307669 -0.21759635 0.17552215 1.454825 -0.7411717 0.80759186 -0.23025383 0.8436867 1.8063264 -1.9346597 -0.17636298 -2.1583407 0.16772625 -1.2766542 0.36784664 0.21191883 2.0002441 -2.0766263 -2.1670125 -0.13274232 0.96952015 1.0837059 -2.2119763 1.25145 2.584501 1.2535232 1.219245 -0.53304905 1.1590408 -0.72861546 0.36239815 -1.5263647 1.0734167 -0.15517387 -0.06832249 -0.58457506 -0.6814412 1.6917094 0.0853903 -1.8144299 -2.3067555 -0.93558824 -0.68804604 -0.80332494 -0.007649623 0.24052411 1.0109442 -1.6741853 -1.3705311 -2.1575449 0.77676713 2.1044195 -0.29483777 0.49894172 0.1490916 1.4217417 0.75131416 2.8234646 -0.2751606 -2.5619211 -1.1908331 -0.26926813 -1.93793 2.429327 2.9313874 -0.80255836 0.12774394 2.4536262 -0.14750737 -1.6711359 0.86186105 1.2455949 -0.54669994 0.25793642 -0.3223856 4.846159 -0.40912062 -1.3316953 -0.8808707 -0.04672706 2.755675 3.2638793 -2.736509 1.036186 2.2597878 -0.81047136 1.0056769 0.5933419 0.9213235 -3.633194 -0.641493 0.36633065 0.7776357 3.4178092 2.040404 2.3598473 0.051970474 -3.2152755 0.8624662 -0.44485587 -2.343128 1.3210586 -2.5029452 2.5554478 0.7401219 -2.075145 2.2853942 0.084494606 2.3007424 0.95032793 -0.41020742 0.15244493 -0.17082065 3.0753448 2.1221535 -0.6174525 -4.0825233 1.6028033 0.040555052 -1.8014798 0.48463333 1.0075814 -0.36502227 -1.7463757 1.0043662 2.3015733 2.5860364 2.5201302 4.3986225 -0.9685232 0.5263083 -2.4108381 1.2312168 0.8646203 1.2922503 0.8617032 -0.24970746 -2.594994 -0.22947767 1.3050431 2.134439 0.19535103 -0.9800773 0.71094596 0.40458202 1.264969 1.9084195 0.18181704 -0.38812053 0.0035545453 -0.78472525 -0.31138885 -0.65061665 -2.2340188 -1.2921336 1.587514 -0.63378793 0.15295896 1.4845104 -0.20480609 2.1280186 -3.9266365 -0.7989507 -0.7948905 1.0768278 -2.3841708 1.3622545 -0.26669118 1.3952456 -1.1349752 -0.85959935 2.3755836 -0.81745607 3.012804 -0.49842608 -0.7830194 0.48301503 1.7372816 0.63376355 0.23213176 -1.4919437 2.9539788 -0.9041732 -1.8432657 1.0961382 -2.2277117 0.8003814 2.9482985 1.3629382 -0.49030066 1.6473198 -0.31012404 -0.50093913 2.159086 -2.7370117 0.47475556 -0.011786848 1.7830713 -1.5517421 1.3554134 -1.4023312 0.76612836 1.2998848 0.6301675 -0.4359335 3.0021908 -0.6066648 -0.5179086 0.7716574 1.0107737 1.453003 2.8946643 0.42504805 0.85473967 -1.550941 -1.1796834 -0.79733706 -1.1485813 -0.21174665 -1.0738221 -0.545131 3.3357756 -0.5738225 -0.08175706 0.13644265 1.4598521 -0.59298176 3.5528421 0.38049313 2.1262476 -2.5769918 -0.59773374 -4.0349097 -0.85367185 -0.086960286 2.3831058 1.204129	Gamma-amino-beta-hydroxybutyric acid zwitterion is zwitterionic form of gamma-amino-beta-hydroxybutyric acid having an anionic carboxy group and a protonated amino group. It is a conjugate acid of a 4-amino-3-hydroxybutanoate. It is a tautomer of a gamma-amino-beta-hydroxybutyric acid.
9548842	2.1678736 2.8609977 -2.789951 -0.27880794 -1.1191748 -0.37227005 -1.6959925 0.061032116 -0.87102795 0.8788508 0.66709536 -1.1020008 -0.6053144 3.0726795 -1.6228945 -0.18128434 2.1796916 1.2828381 -0.5483427 2.2058442 -1.1782677 0.23874705 -3.1505282 -0.9148396 -1.3572752 -0.10742642 -0.38571137 2.2557614 -0.73464084 -1.0766587 0.21996358 0.4894246 0.5044531 2.626303 1.9020479 -0.5908608 -0.5006658 -0.7458653 -1.4157008 -0.9296391 -1.0097551 0.52740717 2.2665663 1.4974952 -1.1695251 0.072718814 1.9377514 -1.8212473 -0.5298975 -1.5755143 1.1942493 -0.6099401 0.85661316 -0.14425537 -1.7292601 1.2724595 0.4057336 -0.31033888 -0.9850838 -1.0707141 1.5599239 -0.54724187 -0.9227705 2.6916983 -1.5181915 0.189159 0.07373245 1.5507666 -0.7537774 -0.21115196 -0.6387603 1.3018063 -0.3859501 -2.0956116 1.0561417 -2.1539395 -1.4229512 3.0221314 2.9080255 2.0978696 -0.85828316 -2.441952 0.274607 3.407339 0.7290213 -1.0480933 0.8175844 -0.33188134 4.9353013 -3.614551 -0.895064 -1.0978615 -1.7857122 0.8813336 -3.2048948 2.6165686 -1.1216512 -1.0387399 -0.77192587 0.6545987 0.13360345 -3.7246761 -2.3979502 -0.26653767 2.4511912 0.2896862 -0.8492094 -1.8011392 -2.200933 3.0381734 -1.0327965 -0.6042367 -0.56713444 -0.4172662 2.6904492 -1.1502182 -0.24522899 -0.14995188 1.5148158 1.8102248 0.10178045 -1.0959463 -1.8634136 0.41542965 2.7098305 -3.1233025 4.35721 1.9656944 0.4291579 2.753965 1.0832722 -0.5822499 -3.4393704 2.1068335 3.7710478 -0.42676932 2.4478827 1.0477012 0.3112624 2.1595492 -0.3485803 0.4458667 1.1206211 1.2768288 1.5162185 1.0568918 -2.7706048 4.159096 -0.8893441 0.14563367 1.058406 -0.5006241 -0.7793956 -0.50139225 -0.9119692 -1.5309358 1.6595335 0.8375529 1.025149 -2.2004304 -1.5572709 -0.18982914 -5.5991497 -0.1685621 -1.8715692 -3.0051296 4.3814406 1.2326335 -0.6686634 -1.4754283 -1.1385665 -0.12339663 2.5478537 -0.0936619 0.35882664 -0.22442327 0.002462916 2.5895922 -0.96195734 2.3950224 0.44856453 0.8509637 -1.5571978 -0.8572414 1.232939 -0.92431724 0.6722584 1.2620429 -0.04174249 0.4521593 3.6506238 0.64943725 2.5686102 -0.91551054 -1.2832795 0.7136137 0.80777013 0.15052612 0.13016507 0.67844355 2.2107465 -1.8500887 1.0503345 1.0711008 1.9198123 2.3448167 1.1267585 -1.9350111 -0.15563951 1.1071479 2.065487 -0.08382711 1.1264668 1.4312 1.914443 1.2531906 0.6832441 -1.994726 -2.1845477 0.5510695 3.1407552 -3.0786543 -0.28048134 -1.7897675 -1.8957766 -2.2042346 0.046115972 -1.9378271 -1.4373875 -0.38331464 0.31934276 -0.37137195 1.6578369 0.28098166 0.62793905 0.944136 -0.3047999 0.8983883 0.76905394 -0.9654621 -0.010908976 -4.041771 -2.6941144 0.25029308 -1.5363744 -0.7722084 1.2839695 1.2473686 -0.6963659 -0.4204148 3.0859046 2.0405047 0.8538174 0.038537323 -0.9295004 1.6701913 2.3765638 -1.6101757 0.039044514 -2.241816 -1.0541732 -0.47808918 -2.8932266 0.92446065 -1.9987956 -1.8273357 -0.16234812 -0.070927635 2.0560899 1.6470068 -0.647158 0.34135294 -0.17020437 2.1909516 2.3318563 -1.6201895 -0.15250841 -1.0407242 -2.9849524 -2.3240545 -2.772089 -1.3422389 -1.4631679 1.009826 1.113228 -1.8365712 -1.1623253 0.6471133 0.7617657 0.31708464 0.37630624 -1.9094867 3.7327137 -0.82873315 0.35323074 -3.487413 0.50521076 -0.63027877 -0.020832151 0.66390216	Penam is compound comprising a beta-lactam ring fused to a saturated 5-membered ring containing one sulfur atom. It is a natural product fundamental parent and a member of penams.
9953366	-3.0376387 1.0801644 -2.6147847 -5.631161 -2.8600125 -8.20986 -6.235755 3.503903 0.14785601 3.456836 10.6013975 -11.147605 2.2176788 15.151805 9.900231 -3.1356351 8.601676 -1.1262387 -17.037731 1.6764134 -2.3688757 -8.64541 -1.1166723 -9.385287 0.69626075 -2.538921 0.6801356 14.017848 -4.5186644 -3.461167 -0.7239973 -1.2310654 5.748537 3.5233579 4.8270216 5.4903183 0.28139803 3.5743823 2.6797535 -3.182845 2.7395663 -0.47872567 -2.6216362 -11.4293165 1.1830686 -0.7871386 7.716228 -3.7294555 3.400252 10.685814 7.969069 -3.2735434 5.931114 8.978745 1.1668894 2.0898201 -8.232216 -5.9646425 -3.9236422 -4.787297 -0.94846785 -5.168023 -1.7569793 6.587091 -3.1176095 -0.9704313 3.1199403 1.4957736 2.3355064 5.315714 6.3553934 -1.1390376 -5.794665 1.5882323 -3.9157035 -4.894905 -10.170619 12.416559 10.277301 4.944937 -2.075183 -4.4810896 -1.985435 2.115168 3.0424411 -0.72044986 -1.2361308 -4.141576 11.906574 -4.3228283 -2.138697 -4.204362 3.9707677 -0.20866796 2.5116887 1.2400213 4.493566 0.83389354 -2.3996181 -0.62508243 1.4512907 -9.392236 -10.805833 -3.1865506 2.9117787 4.453823 0.12900196 -5.0111384 4.8869796 -1.2247591 -5.9636188 0.5256587 -7.0913286 -0.8906636 5.4701653 -6.820468 -1.2079844 -0.6256683 5.463009 12.774904 8.502355 1.788332 0.110553384 -1.287677 7.6025114 -12.490371 8.536745 7.812527 -7.3608894 5.6976557 4.8962264 0.9789476 -12.161037 3.5665064 15.065354 4.9277906 -2.3784697 -1.1205277 11.942131 12.946012 -7.6899886 -3.764678 -3.940611 8.928677 11.649324 -15.488097 -1.641061 0.5606448 -11.297827 0.92491347 4.5035458 -2.2967937 -20.455261 6.048573 -2.6154175 2.0082722 8.624565 6.3844743 6.4695506 -10.628272 -9.660307 2.6864672 -1.4386156 -8.368953 11.35061 -3.6725922 10.087791 9.443992 -5.047192 -3.0572226 2.359396 8.122177 5.387282 -0.44221997 -1.6820767 -1.5796125 8.838309 5.631158 -5.786987 1.3251369 4.1202855 -2.0920153 -12.344692 -4.620053 7.2372293 -2.3951719 -7.927167 4.2017884 0.4984813 2.9074857 4.600685 4.500038 2.6515524 -0.015487315 -5.4647093 0.1399428 6.034017 -3.096046 -1.2963635 -0.22917569 2.0452428 -6.76009 3.702944 4.9772997 -3.0251355 -2.0606403 -0.08139655 -4.83467 4.517294 1.6550667 -6.0667076 6.8139644 0.03332071 -4.742361 5.586076 0.73639977 1.7021887 4.312547 0.72558385 -3.8193157 1.4375614 -3.2052612 -7.6250134 0.22504789 -10.271237 0.29296798 6.4419117 -2.056905 2.223098 -4.767593 5.1298294 9.634737 0.45339388 -5.0707717 -2.054933 -0.0070858 -0.8093084 -1.2406404 -2.6991723 -6.222822 0.73997754 -3.556301 -4.674606 -2.384626 1.4850109 0.70715606 3.8027432 0.031859834 -3.7853093 4.2546506 1.705234 5.1060286 3.6960623 1.0677818 -3.0289593 -3.3037224 4.237087 -8.473474 1.1404301 -7.8172426 -0.8166068 -10.724528 -6.8659687 5.412102 -7.978026 4.374523 0.9471233 2.5624154 2.9214067 4.780846 2.8079042 -5.293561 1.524451 13.559889 8.578978 1.0811687 4.400157 6.507141 4.539192 -2.0753665 -14.4772415 -1.019876 -9.083298 5.0415173 8.20135 -6.2469215 2.7283707 0.55862033 12.355143 5.140149 4.334172 2.4601758 9.38728 -0.5851816 1.4647651 -6.436585 2.8207119 -0.81556416 3.6701288 4.2879214	Rubraxanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 6 and 8, a geranyl group at position 1 and a methoxy group at position 2. Isolated from Mesua and Garcinia dioica, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent and an antibacterial agent. It is an aromatic ether, a polyphenol and a member of xanthones.
56833856	-1.4218041 2.3396509 -3.0974832 -1.0592277 -1.3289456 -3.8243866 -2.163747 1.6543168 0.8659997 0.16541427 4.8451924 -5.9815607 0.29468244 9.459694 3.1844673 -2.0961778 5.72947 1.1806092 -7.852926 2.1509092 -1.5125532 -5.565817 0.6215931 -2.012307 0.3204404 -1.9026912 -0.41950384 5.9854198 -2.249509 -3.8988264 -1.6546528 -1.1241784 2.2016191 3.444992 1.7216624 3.515403 -0.17090672 2.2718413 -1.2332609 -0.8991755 0.50914204 1.7800043 2.2180169 -6.377624 -0.3603523 -0.9639576 4.076494 -0.97976214 1.6385199 2.3873384 3.8117008 -1.0824586 1.6843154 3.7975378 -2.7998147 1.5987076 -3.7234898 -3.452786 -2.3757057 -0.5398768 -1.4074476 1.399465 -2.43398 1.6695908 -2.9774594 -0.17344981 0.8616282 4.2377944 -1.8983263 2.0715706 0.7700444 0.22970496 -1.8696342 -1.297242 -0.49954405 -3.3445115 -3.168061 6.9151063 6.2175226 8.107552 1.3619504 -3.2835686 -0.12229578 2.4460022 -1.3203487 -0.19993916 -0.045805782 -2.6843414 4.932081 -3.150782 -0.78136665 -2.6536484 -1.1233417 0.25404108 0.47378775 3.242266 0.51248574 1.81464 -5.5699515 0.14134336 -1.9018712 -6.1343403 -5.802299 -0.98538697 4.7697253 0.9909828 0.6075031 -4.3929543 -0.45014814 1.3221564 -3.603923 -2.0558789 -2.513631 -2.2841089 6.393169 -2.6743963 3.0908918 -2.0780332 1.6811831 7.1160784 2.882618 -0.5967433 -5.8286285 -1.5453821 6.824894 -5.338548 5.0513554 2.0729742 -0.06492387 2.979074 3.9680464 -1.0406864 -6.297479 -0.3887837 8.062876 3.731365 -0.18726811 -1.9887656 2.997303 7.939542 -3.4413745 -1.8799528 -1.446744 3.451359 6.617678 -2.6337597 -3.3990955 1.1671562 -4.43991 -0.17536029 4.556343 -1.8413445 -12.78114 1.5659392 -0.73978645 -1.2195505 3.82413 0.45367435 -0.030826706 -6.3619924 0.38542873 2.2403967 -2.4882476 -3.0168326 2.5677342 -2.6117654 7.0250373 2.8879914 -2.6955862 -4.1487675 -1.0083702 1.6750427 3.3377228 -2.3878863 0.46310347 -2.3928952 1.6109468 0.0677895 -1.2322683 2.6079938 3.2297246 -1.3653889 -4.4612885 -2.4347563 2.6934483 -2.9813805 -7.273356 4.910831 -0.15740594 -0.57571673 5.725574 0.78303295 0.19255354 -1.9189035 -3.1204405 -0.5601318 5.045832 -2.5004902 -1.6229715 -0.9975309 0.95678884 -6.686409 1.9731917 2.9957173 0.068131 2.4992394 1.41886 -2.4714122 5.062121 1.2803302 0.042863034 6.725623 0.1547316 -0.24406627 4.6858993 -0.10090059 -0.009888131 2.7271435 -1.6702071 -0.6897848 1.3174906 -6.388186 -3.8104064 -2.483788 -4.551471 -2.0380683 4.0920734 -3.3242931 2.1021938 -3.0127013 2.2156446 5.511044 2.5068777 -2.7052546 -2.415175 -0.49840522 0.12780114 -0.4080245 0.7598334 -3.3441896 0.63671046 -4.3718667 -4.644444 0.16999452 -1.0616045 -2.9305518 2.7680888 1.7729899 -1.6102529 0.010568775 2.8176894 3.6421387 0.78551024 -0.40830734 -2.7807302 0.5999009 2.9382274 -3.0925212 2.0451212 -4.5558276 -0.37314412 -4.0094185 -6.252032 3.0276153 -5.587705 0.38760895 0.8880136 1.1353945 0.94359696 0.41326106 3.4783072 -2.0465798 -0.25453982 9.084051 5.753635 -1.239416 3.1257927 5.288204 0.28651312 -3.3871837 -8.172004 -5.3235607 -3.5163226 4.500881 2.9626257 -3.531972 -0.07750602 1.1876892 6.789333 0.82339275 1.2092253 1.2119099 7.546218 -0.8477736 0.35830197 -3.6922264 2.354196 -0.39436683 1.8640705 4.234987	Bruceolline H is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a hydroxy group at position 6, geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, an organic heterotricyclic compound, a member of phenols, an alpha-diketone and an aromatic ketone.
60547	0.6320157 6.6907806 -3.0243344 -2.7019477 2.3632 -4.8432403 -10.04324 4.3673773 -4.3671365 2.282425 3.9633384 -7.1076694 0.31964958 12.345522 1.861943 -1.9602216 5.1795993 2.7719016 -6.6023326 5.006923 -7.1082 0.39879918 -3.025168 -8.175383 -0.7902285 0.25435504 0.12438068 8.715703 -3.7187169 -1.8757505 -1.5684649 -0.33155838 3.4343998 3.981921 0.3184206 2.8925078 5.357655 3.8681796 -2.2975004 -1.9236721 -3.0696971 -0.79005086 4.3812 -3.6598084 -3.3507724 -2.247333 7.2179184 -5.1038938 0.9547266 0.6788019 4.426391 0.26746473 3.1200294 2.76409 -5.3815565 -1.1356442 -2.10256 -6.164724 -5.1296363 -0.7887121 -1.0162506 -0.9045201 -1.7006897 3.887529 0.28786767 1.383497 -3.0952234 -0.11790973 0.41403073 1.4230106 -0.15844157 2.0680249 -0.8158049 -1.4747051 -1.4505312 -1.2238138 -1.782591 8.845722 8.617852 7.3329954 2.0659118 -4.144346 1.983998 1.4934322 -0.976351 -2.612832 3.2772915 -1.1390133 10.223192 -4.123103 -3.3943958 -4.7925906 -0.45525867 -1.7195433 -1.190214 2.896461 -3.4777682 -0.08609067 -6.375785 2.0540493 -1.8071289 -5.16083 -6.429594 -4.020627 2.447572 3.2780945 1.8488818 -3.4643638 -0.36878914 3.5212636 -2.6033611 -3.2819362 -3.771534 -2.6259139 8.388414 -6.565347 3.001468 1.6849174 3.3755162 7.968617 3.160521 -1.0729076 -8.728467 -0.2720912 7.9298115 -8.045752 7.0699224 6.723863 2.5974708 3.5357866 7.644669 -0.95301634 -10.575059 1.9236534 10.797782 3.483775 -0.65475106 -3.6133819 3.6280122 6.348264 -3.7738907 0.64159846 2.7128987 6.007864 7.2817435 -7.1952515 -2.5600371 3.1324928 -7.6195316 3.6495838 7.1134634 -3.641908 -11.6314 0.086229146 -3.164184 -1.0529286 4.9849052 2.407986 2.631917 -7.001947 -1.6610423 0.3545531 -6.5297356 -5.373525 2.1878135 -6.147513 9.145097 1.7744038 -0.3174396 -1.3455677 -3.5428529 -3.055802 8.045486 -2.3506074 3.610619 -3.8591218 2.805134 -0.031218335 -5.3652925 0.40609434 9.213668 -0.1137513 -4.238267 -2.5458317 8.612803 -1.741443 -5.953957 3.5637157 -0.70264995 2.405095 12.683882 0.13978393 -0.7623525 -3.5831282 -5.8390446 -1.0622606 1.8223946 -1.3864578 -0.58912724 -0.432074 4.08347 -8.053965 2.3057966 0.95926005 0.67590016 4.3013573 0.6778493 -1.7853686 6.3672466 4.386097 -0.30309668 7.0800614 3.3176708 1.9242982 7.247978 0.45109892 -1.6760783 0.48788887 -4.2702665 -1.5240163 4.110215 -10.492319 -7.5807853 -4.9667225 -8.452502 -0.6243963 5.034625 -4.627647 1.530765 -3.8630023 -0.04581505 5.5079727 3.4880402 -2.7100627 -0.56707394 2.4119406 0.1184288 2.7365968 3.3690498 0.34320962 2.291608 -8.731261 -6.3439655 1.0528666 -0.415884 -2.6359193 6.232687 3.0721784 -4.576485 2.5713542 5.62447 5.509237 6.212868 -0.97869027 -5.977902 0.56337076 5.256319 -7.158087 0.3542165 -7.553851 -1.5096191 -1.9003005 -6.351902 4.832807 -8.786512 -1.2168623 -2.979411 -1.5102986 2.5679479 4.4651737 1.1119872 -0.76991254 0.98231936 8.9629545 11.425835 -5.151371 1.6875684 3.0486722 -3.3426657 -3.5393517 -8.862381 -6.592331 -6.3145685 4.460674 4.1054106 -4.285158 2.563313 -2.0891266 4.264743 -1.3856972 2.4709978 2.2952623 8.627905 -2.9041998 2.3094544 -4.942367 1.8650883 0.051235236 1.3757094 4.3186903	Gevotroline is a beta-carboline that is 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole which is substituted by a 3-(pyridin-3-yl)propyl group at position 2 and a fluoro group at position 8. It has a role as an antipsychotic agent and a dopamine receptor D2 antagonist. It is a member of beta-carbolines, a member of monofluorobenzenes and a member of pyridines. It is a conjugate base of a gevotroline(1+).
441300	2.1647725 7.716644 -1.5243319 -3.224514 2.7404842 -6.842937 -8.8965225 5.253751 1.3778532 7.190606 4.666737 -8.514164 -1.9032389 9.145265 3.2235484 -2.0002983 3.372136 -1.1600441 -11.987542 5.3664494 -7.439658 -4.576487 -9.37958 -3.6575952 -5.6153398 1.4194043 -0.63440895 6.9867554 0.8319514 -5.436371 2.8079536 2.331366 2.03422 5.5915565 8.710866 0.14379582 0.40742025 4.414416 3.136703 -4.136184 -3.2430274 1.6437005 1.9491253 -0.008388951 -3.5448585 -1.7071413 3.4355106 -0.5707159 0.7494296 5.257825 5.4909477 -2.5935118 5.125993 1.9054513 2.8290548 0.12694213 -0.13911334 -1.207846 -4.649487 -3.760542 2.6754053 -2.8256402 2.5254471 3.4351165 -4.277554 -1.2591681 -0.40027702 3.5022366 -0.4149789 1.5314692 -1.4680755 1.9052519 -6.764423 -1.0537888 -1.1910379 0.45020092 -2.7716932 6.7703123 3.3533037 3.5429735 -2.8669677 -3.443802 2.2691684 5.1550903 0.49028307 -2.2851825 4.8000145 -0.16684529 6.746991 -6.500907 -0.59657025 -3.2156029 0.8129193 -0.17750104 -1.5377717 0.7231648 -1.4439571 -1.0895861 -2.5907588 -0.78357446 -0.20784368 -2.4991686 -7.457521 0.66357493 6.003131 -0.34369758 1.7052739 -1.2968663 -2.3150532 6.870338 -5.3362803 -1.1183982 -0.9282127 -2.8893425 9.46594 -5.8965793 2.418726 2.8755934 7.71675 6.190508 5.6979747 -2.1702766 -9.96219 -0.43948832 7.773099 -5.912996 14.651561 3.3193007 -3.2110987 6.4570723 4.298473 3.4423523 -9.087654 7.3615794 11.452095 1.6696168 2.2224944 0.27910218 7.204636 7.9294043 0.07602023 -2.8051448 2.2296648 6.3744216 6.111481 -2.80783 -5.0761757 9.418041 -10.555277 1.6542677 5.885849 -0.19905321 -10.407982 0.5078312 -1.9824519 -0.9377186 8.654536 5.063301 5.5607414 -5.6946073 -3.5747426 -3.22824 -10.260803 -4.122478 0.12640038 -7.252098 12.824006 3.805858 -2.3464139 -1.8615696 -1.2009722 -3.8044617 7.6702137 -3.8999498 3.1238294 -2.1867335 0.09537536 0.07737003 2.036289 2.9337134 1.3222942 0.75328684 1.7311913 -2.107755 8.154358 -2.3550427 -1.27052 -1.3644559 -0.044420935 -1.7657356 10.018872 -0.90130585 -1.8240095 -2.1723354 -3.2891006 1.325115 -2.6179464 -3.5476787 1.4427233 0.73038864 5.36502 -4.281942 3.4012098 5.377391 1.5322378 4.0353036 1.7734361 -4.8305063 5.6943154 4.390094 0.29058328 5.8053875 1.7288071 6.37243 1.6643676 6.4844713 1.6796345 1.8116543 -3.4160562 -3.5345466 2.4808347 -13.6845 -4.568503 -0.14034852 -4.5581365 -3.9057891 -0.15768483 -6.143914 1.9966086 -1.7954167 -3.1304245 2.8240163 1.1400492 -2.483256 -0.6764339 3.5005167 5.6351295 0.5858133 1.5866867 -2.2042797 -0.4802833 -6.8241796 -4.3168383 0.090197176 -0.68812287 -0.89278114 1.1747289 -1.1524616 -3.0899343 -2.98368 4.459266 3.4311357 4.673753 1.2147201 0.425964 4.752248 2.9533722 -9.442724 -1.3247888 -3.5107412 -4.965993 -1.578415 -4.696435 4.1937513 -4.150937 -1.7530607 -0.30432263 1.0604833 1.5147145 3.5220118 -0.4196788 3.2661335 1.3013853 -0.17449942 11.116436 -3.8546777 3.6932802 -3.3370967 -1.2506837 -0.13958606 -0.5311005 -4.3189654 1.5383416 1.5889965 1.7682009 -5.5983024 -2.651266 -2.7614148 1.2027969 -3.3636048 0.41008976 -1.6584191 7.3087473 -3.176834 -0.377173 -7.502345 1.4124571 1.3276511 -3.1787121 1.5733985	Abacavir is a 2,6-diaminopurine that is (1S)-cyclopent-2-en-1-ylmethanol in which the pro-R hydrogen at the 4-position is substituted by a 2-amino-6-(cyclopropylamino)-9H-purin-9-yl group. A nucleoside analogue reverse transcriptase inhibitor (NRTI) with antiretroviral activity against HIV, it is used (particularly as the sulfate) with other antiretrovirals in combination therapy of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug and a drug allergen.
98009	0.19471514 1.9440874 -0.4084498 -1.3211735 -0.5764235 -2.6157694 -0.27018028 1.452448 -1.4951371 0.9884906 1.4962121 -3.4309464 0.4768155 -0.2560044 -0.6431388 -0.8856313 0.07710776 -0.35115424 -3.7603343 1.3091598 -2.4627972 -2.979135 -0.13396859 -3.0184903 -1.1692965 0.61325914 0.90071124 1.4057583 -1.5623285 -2.3922758 -0.118335545 -1.4943627 -0.06766577 2.4730577 1.5461282 2.2979093 -0.60701543 2.0609283 -0.2753227 2.90516 -1.1682105 -0.54672414 -0.12603927 -0.8972558 -2.5688963 0.7100566 -0.1477459 0.87258583 -0.42456603 2.3301237 1.7201883 1.1640124 0.68325365 1.9064989 1.4302267 0.020463198 0.8806139 0.22487509 0.08090748 -0.9638709 -0.49694455 -2.959161 1.9418682 3.3330731 -0.31162173 1.2078546 1.4141862 -0.43661308 0.3045795 0.30441025 0.91601944 0.92761254 -2.1180334 0.3999066 -0.94355756 -0.35854322 -1.0634204 1.1277964 0.48581594 0.90270704 -1.9279935 -0.975036 0.13973029 1.8489339 0.92915285 -1.9015638 0.23938027 1.2564626 3.1379566 -0.33847263 0.52250665 0.106993586 0.14096974 0.7562289 0.33126572 1.4276571 0.20882852 -0.33717155 -0.44825706 0.44013467 1.2891952 0.6527431 -1.8858045 -1.702453 -0.797884 0.42967504 -1.6730508 1.3380439 -0.5672039 1.6006736 -1.4425364 -1.038734 -1.860684 -0.3590338 -0.058403164 -0.6372202 -0.071530566 2.0403636 1.6643953 2.1579611 1.6093165 1.1103702 -1.7723072 -0.9195356 0.310711 -1.8220164 2.557919 3.3348823 -0.8958684 0.62980425 2.918033 0.5314764 -2.640999 1.6290959 2.7526739 0.13097617 -0.2960078 0.34879732 4.9457335 0.115612 -1.4213744 0.20314926 -0.39574823 2.030471 3.441509 -4.136163 -1.1147624 1.3809468 -0.96132165 1.2108296 -0.14161389 -0.39914113 -3.1739585 1.1864066 0.41969267 0.33528775 2.9554083 2.1146035 2.7781253 -0.272302 -3.0192335 0.70609546 -0.85020596 -1.8351637 0.90828204 -0.96565354 3.5666916 1.2820709 -1.8974744 0.82611185 0.4512397 3.5966847 0.55217785 0.517284 -0.9276825 -0.16265325 4.4627867 3.1771922 -2.7762957 -3.8951988 1.0019197 -0.7993721 -2.995764 1.2983838 2.4819932 1.0873313 -1.2215554 0.0078502 1.5746124 1.765473 1.5279151 3.2831814 0.45155445 -1.1004913 0.14556277 0.4567274 1.1318127 1.2588694 0.33513445 -0.52706695 -1.2766769 0.31414342 0.67022556 1.2805182 -0.15013269 -0.63454944 0.46250534 0.2391713 1.3470889 1.5816213 0.53764117 -0.17528653 0.48211315 -0.8614616 1.1272249 0.41373467 -2.4393842 -1.2380122 2.222613 -1.0589547 -1.2317952 1.7226747 -1.452685 2.1096642 -4.1134276 0.19119385 -1.8403842 1.5474057 -1.6843879 1.3488523 0.776289 1.1880049 -1.1254922 -1.1442672 0.9685814 -0.25223693 1.6445495 -0.23439842 -1.7596359 -0.82755303 -0.5147675 0.3929546 0.7409717 0.26485294 1.571424 -0.80040133 -0.14714786 -0.7298386 -1.8232415 0.59070086 2.213859 0.80450284 -0.8885951 1.6103405 -0.32721034 -0.83037025 1.9404155 -1.1930274 -0.5247035 0.12047839 0.6554497 -1.67517 -0.9271107 -1.1440029 0.5769302 0.8965396 1.6524076 -0.7914413 2.3089082 -1.462978 0.3958882 -0.8317724 0.058193415 1.1061692 2.0227213 1.289735 -0.96207196 -0.63059986 0.65441835 -0.5768027 -1.9463463 0.22407094 0.24383543 0.8454155 2.975953 -0.045782994 0.2128946 -0.6050883 1.8442469 0.9830626 2.878984 -0.5050249 2.7180476 -2.0466566 -0.5743468 -3.2249813 -0.04876945 -0.33227083 1.7735431 1.2200229	2-hydroxypentanoic acid is a 2-hydroxy monocarboxylic acid that is valeric (pentanoic) acid substituted at the alpha-position by a hydroxy group. It has a role as an algal metabolite. It derives from a valeric acid. It is a conjugate acid of a 2-hydroxypentanoate.
12404777	-0.92467487 1.5928218 -1.4043579 -0.90469396 -2.8537967 -3.074034 -0.477398 -1.5571303 0.23478962 -0.4680651 -0.3987057 -2.6928227 -1.3982272 3.3620193 -0.31720525 -0.6440025 -0.6031202 -1.6737248 -4.5479946 2.3117754 -3.6998749 -2.0391514 -2.7887266 -1.6389824 -2.992745 0.6155664 -0.3789218 4.3175426 -0.39341295 -2.1469193 2.3797922 -1.8188583 -1.8182812 2.927922 5.9335957 0.83962667 -1.1033669 0.21338317 -2.552921 0.2179041 -0.53480494 0.9526179 -0.5946753 -1.5756276 -2.6174202 -3.0522602 1.24476 1.1405057 0.70737183 4.0567718 2.9035273 -0.82545644 1.3454679 1.0179689 1.2025378 0.25326252 1.5971497 1.4072828 -0.82494545 -0.9936045 0.18558756 -3.9490232 1.1035355 4.784312 -1.5633997 -0.5310386 3.4943476 3.0272295 0.12111824 -1.5949041 -1.5528207 3.3398726 -4.2971125 -1.8746297 0.06120856 -1.2826756 -3.0563684 3.5917237 0.85661334 2.9101415 -1.3259965 1.081222 -0.71602184 2.121668 1.6438522 -1.8787835 2.0677955 -0.7701936 4.80326 -2.0269072 -1.5168277 -1.3995643 -0.25855514 0.28951204 -1.2671651 2.9444058 0.4205382 2.39911 -0.54798985 0.17446353 1.1246085 -2.6699505 -1.8285012 0.5332879 1.9469665 0.26884252 -1.0339484 0.5708008 -1.3020092 1.1776594 -0.5117332 -1.9705284 -2.6906095 -1.0277071 2.1398711 -0.8481242 -0.38051534 1.5366064 1.9930923 1.9934499 -0.047247514 1.3697711 -1.2777 1.3467529 1.30774 -4.756228 4.633914 3.066004 -1.3178668 1.0320177 3.001823 -0.45236713 -4.681178 2.2140484 3.016079 -0.73619485 0.47649458 2.4690118 3.8851337 2.0336046 -2.2238376 -0.61041456 -2.3259466 0.8383414 1.96117 -3.474491 -1.122788 2.1388054 -2.2008867 -1.5037228 -1.5372425 -1.1326381 -4.7869534 3.1143508 1.4520712 -2.1429167 1.5156372 2.4763806 2.18845 -2.507575 -1.4418627 -0.18715043 -1.7162828 -1.8104963 -0.42602196 0.30816588 3.79911 1.9071815 -0.22748744 -0.62979954 -0.22802727 3.069355 0.18120311 0.8682303 -2.6126502 -2.0365436 2.4531763 4.6982865 -2.5502975 -1.6917156 -0.84495723 0.92690426 -0.9345757 0.52460706 0.9698559 -0.28222996 -0.124123156 1.9843122 1.2219121 2.2134283 1.1714342 2.0040736 0.6328832 -1.0678233 2.0750275 -0.8733774 1.6228917 1.2393149 1.7656808 1.2646174 0.5153085 1.245108 0.99583626 3.4325588 0.36011362 0.046115205 1.5907364 -2.439295 -0.44575542 -0.4047812 1.9641263 -2.4031289 -2.0303578 0.21303082 -1.3682644 2.424282 0.95026815 0.8356417 0.5766719 -0.1457599 -0.29167986 -2.3956175 -0.671212 1.3908063 -3.028272 -0.7007903 -1.5139667 1.0949572 -1.5853229 2.4396412 1.2339906 1.4396329 0.3482162 -1.2635936 3.7025464 -1.1812291 1.715571 0.33002424 -1.1119401 -2.4647322 -2.4187503 1.4992119 1.1150596 0.055388853 1.6122482 0.35216123 -0.31645668 -1.3069446 -1.2551538 -1.899648 2.2930622 0.44598216 -0.41537568 1.3392503 0.86101717 1.3875232 0.45932478 -0.41932195 -1.2121878 1.6403253 -1.279766 0.6255797 -1.4542922 1.368665 0.48298958 0.7009159 1.5042367 0.50546736 1.2039095 0.52390254 -0.0839974 -2.4259293 -1.5371528 -0.37804657 3.1283689 1.4861999 2.0876853 0.7821089 0.3907773 -0.6069632 -2.2451692 1.4875087 -0.053452626 3.046444 2.4221845 -0.69190073 -3.997748 -0.06779571 2.7342737 0.37021807 1.5082563 -0.5939677 4.4225 -4.2329707 -1.8739946 -5.1744995 -2.410453 -0.89597607 -0.7952529 1.3736835	(2R,3R)-2,3-di(propan-2-yl)oxirane is an epoxide that is oxirane substituted by propan-2-yl groups at positions 2 and 3 respectively (the 2R,3R-stereoisomer). It has a role as a metabolite.
25240035	3.777255 3.8997412 1.828264 -9.254432 4.060409 -4.6656575 -3.0922174 8.0216 -8.283072 4.1896467 6.68865 -12.828182 0.95360637 -4.5911083 -2.926732 -5.2906585 -3.9115899 6.9691525 -10.427535 -1.9793189 -7.800247 -4.5855703 1.1468625 -17.930738 -2.5355997 10.725494 0.40668347 9.98918 -7.9025745 -6.25735 2.0096545 -6.112221 -1.7160169 7.528822 8.094885 7.807493 -7.5402217 18.457714 -4.113781 9.6848135 -3.237345 -13.1638565 -0.7925626 -2.4037087 -12.843781 -0.48277485 -4.3192616 4.343126 0.21629538 9.13381 8.210989 5.220829 7.0291514 7.1001544 5.5952063 -10.391059 3.3384283 -2.146778 1.4604857 -3.9713082 -3.1365297 -15.587092 2.2829614 17.308432 10.446252 0.5337562 -2.1757019 -2.8929515 3.14038 -2.4595401 -1.1432269 -4.241216 -5.411422 8.88459 -2.5950263 1.3823521 0.7263049 7.8805513 1.5319974 0.98772025 -9.515619 -1.5645977 1.7391174 9.319168 2.7412152 -1.093553 5.9989324 3.5120077 16.449324 -7.3755136 4.029591 9.475635 7.1316843 -2.987567 1.9850414 -1.170931 0.73110753 -0.31806445 7.8800673 11.254559 7.205437 7.3781805 -6.4417133 -0.60029894 -11.310451 8.348245 2.350206 4.003599 4.336051 12.525564 -6.3558226 8.421354 -10.359561 -2.3666222 1.8489637 -1.9473109 -1.6988115 5.552817 8.665023 12.542431 15.316455 6.402407 -9.978621 -0.7094804 3.8883932 -17.769 7.9939475 13.478203 1.5818737 6.980604 15.887594 -9.910324 -5.087917 5.3075953 7.959135 -4.2616696 6.526143 4.666534 16.76712 -2.6184945 -10.190107 1.7734724 0.32902208 6.337696 13.765508 -18.993805 -6.762176 13.504207 -10.037473 2.5890486 3.8553982 -0.4742384 -8.339323 4.7347016 -7.74943 4.6042123 7.5256453 13.689783 18.15738 0.3437925 -11.418022 2.7456179 -7.780341 -10.048324 10.493655 2.7086785 6.9874325 11.940257 -5.394458 9.772478 5.23017 12.49014 -2.8716257 1.0890634 -3.7650244 -0.9922267 17.35696 6.6336412 -17.39749 -18.992447 1.5146022 2.424291 -5.903087 1.8458996 10.052402 6.5034 -2.6941721 0.83442223 7.9759226 12.752799 1.866855 16.82973 -5.842737 -0.2812088 -0.72803795 2.0354204 0.043460995 9.213212 7.1442504 2.4848301 -8.405505 -1.3742197 4.192344 4.1984243 2.697208 -11.477926 0.7146356 -0.055959225 -0.20593956 0.9148092 -5.8354106 -1.3975036 7.435387 -12.535551 -0.5740192 -1.5699232 -9.822185 -2.2161343 10.750504 -6.239385 -5.1189694 7.283081 -5.9030576 5.77468 -24.873018 2.7991061 -7.061501 -0.11058862 -9.035982 10.636206 -0.7528536 2.348257 -7.1994243 -6.249577 1.5209525 0.21031028 14.841378 0.9178504 -5.2244787 2.1422758 -1.8372316 -4.8661747 5.493711 -3.1576817 5.3261356 5.7044353 3.7700107 -4.118272 -5.8451877 9.758309 7.398871 -1.6486555 -1.5824 3.8291273 1.3274052 -4.220349 7.673365 -9.632848 -9.799747 -5.336431 1.9250803 -6.7890205 -1.0638245 -6.1225395 8.169555 0.28737307 0.80642396 -10.343827 10.647438 -3.4382296 -6.4045215 -6.822091 0.50693905 2.6346455 0.5943055 13.796717 -5.714496 -5.4518523 10.697311 -6.179259 -7.4235597 -2.3069215 -4.062439 -3.2209363 11.6912985 5.556117 2.0362222 -0.592843 7.9915366 7.5515485 10.1014595 4.1703386 7.8436894 -0.40548876 4.087347 -11.341511 8.031987 -0.5938873 4.998825 7.4222918	Nonacosan-10-ol is a fatty alcohol that is nonacosane substituted by a hydroxy group at position 10. It has a role as a plant metabolite. It derives from a hydride of a nonacosane.
25246026	-0.609143 1.9288734 0.521398 -3.698743 -1.9551 -4.765501 0.17724474 2.5164397 -1.7535585 2.5074275 3.1908183 -2.9217987 0.53330415 -1.1178973 -0.8980088 -2.9906857 0.054519176 0.21239045 -3.700974 0.9105184 -3.3539617 -3.8683896 -2.7718203 -3.8403566 -2.0660954 1.39713 2.8105147 3.563702 -1.3987565 -4.2151046 -0.71889 -3.3812761 0.22432458 3.0099387 3.7985816 3.496334 -0.31958503 3.1434968 0.37673795 4.8673453 -0.3702922 -1.8093336 -0.16187105 -0.44544917 -4.078822 1.6755137 0.20630606 1.3419427 -2.0327704 3.2627556 4.320676 0.4474699 2.5385118 2.6535516 3.6985042 -0.9743559 0.7731199 0.10848271 -0.64724135 -0.48460937 0.4957533 -1.5707699 1.9229405 2.4425082 -2.483459 3.136958 2.5175002 0.60927165 2.1856751 -1.7053784 1.7071097 2.1330807 -4.2695494 0.47396755 -2.9293578 -0.06426622 -3.216764 0.043133244 0.5486636 2.1458304 -4.9180465 -3.1538553 -0.99736553 2.3798254 2.0910559 -2.0858903 0.15405443 2.09515 1.9795703 0.16850473 -0.36093834 2.118943 0.7447102 1.9245957 -1.6023808 0.026797399 1.4606602 -1.1019973 -0.86520094 -0.007882476 2.2000759 0.8001988 -3.1164246 -2.588769 -2.1513686 -0.677469 -1.6805207 -0.7407159 1.0604252 3.1608758 -3.7898922 -1.199532 -4.1956215 0.3704208 1.1615843 -1.4183813 0.925657 2.4731956 2.2677002 4.000566 3.4291012 0.3263676 -0.94291496 -1.2332375 1.8530266 -5.338791 5.681271 6.0182295 -1.345259 1.7697469 4.864122 0.21633342 -4.289669 3.5248787 2.9052143 -0.78840536 0.2963586 -0.8545718 7.984981 0.9303154 -0.9619585 -1.0882151 0.75656027 4.5849433 4.6265225 -5.8186255 -0.49227962 3.3970678 -3.2399087 -0.5649372 0.15828404 0.042669103 -4.4894986 0.5619726 0.6104114 -0.41072282 3.934061 1.5231382 5.2010965 -1.0186692 -6.5067105 2.3637872 -1.5266271 -3.8507543 1.9166709 -3.277558 3.2571266 3.3656578 -4.1640573 1.4533062 0.6779007 4.072908 0.47729594 0.9484919 -0.4355486 -2.0763302 6.1572533 4.78817 -3.757855 -6.3173966 2.775907 -0.34720272 -2.8422318 2.1797721 1.8415447 0.64486444 -2.38603 1.0052629 2.0570714 2.4670148 3.4183269 5.183298 1.2241975 -1.37758 -1.5843655 1.3241239 2.1241062 2.024225 1.3607094 -0.11422334 -3.9530118 -1.1895245 1.6148006 2.9924803 -0.25214416 -1.2519529 2.4847214 1.6934352 2.1386662 1.8822427 -1.0051249 0.16804999 0.9078867 -2.6352243 1.5367178 -0.1383739 -2.7774158 -1.3004287 2.4086099 0.087183155 -0.3360975 3.4379063 -3.46897 2.1972127 -5.140516 0.98700696 -1.1684077 1.088665 -3.6625862 2.7072735 -0.56355 0.77443194 -3.4224138 -1.5653795 1.9706733 0.50102925 2.8758485 -1.7583572 -1.7562257 -0.20376027 1.464203 0.583434 -0.21218091 -1.9172868 1.281043 -0.89457834 -0.41951725 0.8633336 -2.5561357 2.5825655 3.819088 1.3783045 0.35293883 3.1036305 -0.9273273 -1.1362665 4.254479 -2.8012784 0.6113 -0.64917696 1.151915 -3.326078 -0.66271675 -1.2306999 0.019447535 1.4517213 1.6009113 1.264681 4.439397 -1.9275814 -1.8734629 -0.39223406 2.1033704 3.5235658 2.6304631 1.1753097 0.677065 0.1706331 0.22807726 -0.86936766 -4.326996 0.9534605 -1.3254689 0.1381043 4.1520553 -0.3376552 0.38733757 -0.32580802 3.1285298 1.4728522 5.778951 -0.15373755 3.107439 -1.9567649 -0.94052404 -2.9801672 0.046556644 0.044141553 3.536576 1.0124457	N-acetyl-L-2-aminoadipate semialdehyde is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of the carboxy group of N-acetyl-L-2-aminoadipic semialdehyde; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-2-aminoadipic acid semialdehyde.
8027	-1.5709528 1.3594886 -0.1663732 0.04437708 0.68964523 -1.7631491 -1.912903 0.46848577 -1.0837424 0.24796882 0.012261525 0.040880963 0.83346194 1.562742 1.2890273 -0.74609715 -0.047339816 0.47222477 -2.1337352 1.4553963 -1.3808935 0.22627673 -0.34779888 -0.9947776 -0.41566703 -0.32206455 -1.2023789 0.11737977 -0.1384805 -1.2245611 -0.86345553 -0.40367258 1.147107 0.058444947 -0.049668077 1.1543083 1.3328328 0.16916838 0.27894527 0.091754854 -0.5652168 0.42504162 0.08924276 -0.33575478 -0.93561053 -0.57546216 1.8059067 -0.5539809 -0.6002815 0.12902728 1.9287685 -0.5706202 1.2353845 0.3143958 -0.84184384 -1.1156075 -0.46972635 -1.4295379 -2.3515954 0.4359568 -0.08048532 -0.05065181 0.6405484 0.8524231 -0.61428666 0.8935662 -1.6934835 0.30291098 -0.7744174 0.055125874 -0.76360047 2.5818849 -0.7892835 -0.60295403 -0.47681236 0.37293825 -1.1628435 0.41393387 0.32752565 2.3083324 1.2297485 -0.004946701 0.9241147 0.5599049 -1.6489774 -0.47036016 1.5191346 -1.0414417 1.1057357 0.36213073 -0.9504982 -1.7358633 0.1831518 0.48421368 0.18626022 0.59006613 -1.2946928 0.0666801 -1.9473686 -0.6571807 -1.6122068 -0.3263228 -0.79848677 -1.1044846 1.6149784 -0.41154194 1.2349782 -1.3308446 0.07708462 0.49265125 0.49152136 -2.5749183 -1.3081876 -0.71491563 1.988942 -1.1164062 1.7238395 0.5031746 0.41270995 1.1365368 0.43370536 -0.68851525 -1.9604654 -0.060343906 2.6793835 -2.139503 1.6007507 0.62885725 1.259078 0.099818476 1.751459 0.15940252 -1.8009052 0.92942774 1.9847333 0.9294494 -0.71863174 -2.5366468 -0.25962865 1.8912177 -0.4205647 0.20767473 0.76974785 1.4455895 2.9173427 -0.7313122 0.14287204 -0.09151109 -1.6710716 0.90910226 2.429003 -0.8278482 -4.247185 0.26023597 0.052011877 -0.64723766 1.128785 -0.6566119 0.9732547 -2.8727021 -0.07525225 0.13349153 -1.6729206 -0.14625198 1.4749295 -1.2346905 2.7173576 0.9033993 -0.43790632 -0.6493715 -0.8228834 -0.96690416 1.528905 -0.48940367 1.645704 -1.3514599 0.69549435 -0.1438537 -1.2987188 -0.5281129 2.4937522 -0.4635743 -0.80947316 -0.6377683 2.045216 -0.99592173 -2.4388921 0.90691614 -0.8640567 -0.5569663 3.151951 -0.4761649 -0.8466462 -1.1993469 -1.5329499 -0.5579495 1.2522218 -0.40958145 -0.6134855 -0.5537473 1.1105893 -2.854731 1.0261385 0.5235441 0.10977794 1.0169011 0.72664016 -0.42346093 1.5914688 1.227485 0.18634948 2.524741 0.64484304 0.61208314 2.209153 0.4379074 -0.8940644 1.3815917 -0.42961907 -1.2127261 1.2350636 -2.7974749 -0.82063925 -1.6806114 -1.897613 0.071485035 1.0372612 -0.88312423 0.96008366 -1.1163983 -0.3492617 1.956843 1.0909034 0.08601752 -0.4491856 -0.79275876 -0.89027834 0.3155545 0.41062728 0.15502022 0.43059945 -1.8157598 -1.2892982 0.024568371 -0.08845399 -1.1010313 0.98139226 -0.415805 -1.4284823 0.7573159 0.7948324 1.5572277 1.135464 -0.545505 -1.0583668 0.32806256 1.0324168 -2.0194712 0.3291203 -1.2056706 -1.1480138 -0.1680234 -2.265732 0.55001 -2.1658638 -1.1029005 -0.7730836 0.52153134 0.8561653 1.531565 1.0135375 -0.5706609 0.49488762 2.5768807 2.5804667 -1.4622315 1.6357132 1.4882778 -0.6409473 -0.8190467 -1.0546999 -2.340852 -2.073399 2.1050806 1.190309 -1.0185771 1.1522583 -0.2828593 1.0056708 -0.75903594 0.74753094 0.6940927 1.1788125 -1.0607623 0.6383612 -0.33088937 -0.24743396 0.205571 0.7622585 0.7080502	1H-pyrrole is a tautomer of pyrrole that has the double bonds at positions 2 and 4. It is a pyrrole and a secondary amine. It is a tautomer of a 2H-pyrrole and a 3H-pyrrole.
10087472	-1.519414 2.6230395 0.14157775 -2.184375 -3.6298544 -5.8276415 -5.5589566 1.9091711 -1.6589872 3.5127437 8.225223 -7.134696 1.4525812 10.327507 4.0718293 -1.5495212 5.8612766 0.67784166 -12.609233 4.240463 -5.20988 -4.5583878 1.8660212 -6.974452 -3.4068618 -0.81847554 -1.0624896 11.18742 -3.6489449 -3.7964537 1.1034368 -2.1107774 3.1864529 6.5173044 2.6702573 5.445663 2.4159446 2.5938492 -1.0204668 0.55262065 -1.0132326 1.7373794 -0.313339 -7.455941 0.1036005 -3.0365589 7.590275 -3.6220267 0.70855284 5.7760134 6.3721533 -0.604453 4.461775 2.5775862 0.7208297 2.594295 -1.6612 -3.3901036 -2.9120016 -2.2745159 -1.7048432 -5.48281 0.8275367 6.8360662 0.41128802 -1.7465479 3.0159206 0.562227 1.7952518 2.2342656 0.20045534 2.5612504 -2.440784 3.4717832 -1.9751968 0.12648611 -6.2605863 8.471979 5.640216 5.7421355 -0.95461804 -1.6702149 2.344235 1.2288707 0.8858372 -2.7795334 1.4647593 -0.28639442 10.831697 -2.4067721 -2.3255293 -5.8434877 0.76401454 1.0181311 2.605757 4.211763 1.9727223 2.837874 -0.6089664 1.1010946 -0.81360924 -3.7432406 -3.199428 -3.0807307 0.92137605 1.3949872 -1.7145866 -1.8046536 2.5371985 4.0095925 -5.6719723 -4.8985963 -5.9260764 -2.4142654 4.1972327 -1.3133425 -0.40462625 1.2345891 2.2701385 5.2127304 3.7307918 0.19941416 -3.5879772 -1.9428495 4.5728664 -8.390301 6.4749403 7.6543894 -2.7039413 4.8155065 4.3350735 0.50517505 -7.9412894 2.6150923 7.8108664 2.6181345 -1.8777282 0.2222903 4.466753 4.7449694 -5.7605805 -1.5821925 -1.6586057 4.347666 9.704207 -9.902881 -1.900263 2.6874242 -6.008147 1.96986 4.6755557 -3.2960181 -12.286951 4.8271656 -1.5588623 2.1007628 3.0080326 2.7263334 3.697769 -6.351154 -2.266681 0.5920519 -4.1673126 -5.2924757 4.663397 -1.2223052 9.819618 6.2197514 -3.80644 -2.3284235 2.7356908 5.391705 3.5711236 -1.1033868 1.0968764 -3.2590759 7.7362623 4.250252 -5.5735497 -0.7768203 5.124657 -2.006485 -6.343137 -0.36765742 3.7928543 0.08154395 -4.392132 3.2637076 0.47206354 1.4081291 3.59709 0.5719833 0.9062817 -1.9137375 0.110471174 0.4101786 2.079157 -2.7992206 -1.4379371 -0.6996144 1.2156227 -3.7260218 2.4319894 2.6313958 -0.5248435 1.834728 -1.7413236 -2.0510538 4.7634115 2.2481186 0.4657321 3.4546235 0.1763253 1.0366625 1.9993849 3.626091 -2.0043619 4.9615307 1.3485665 -0.6256742 3.0693035 -6.8947554 -4.7622304 -1.628375 -8.234074 -0.9979363 3.8477676 -0.106753156 1.5247093 -2.3824613 4.0821486 9.571961 1.851902 -2.6585474 -0.9456923 -0.7472808 0.64965355 1.6753643 -0.9991193 -3.122515 0.7903286 -2.0826893 -0.9900708 -1.5352118 2.2946253 0.60044265 2.3760571 -0.87573665 -5.517416 1.3278252 1.935433 6.260516 5.971315 0.5667387 -4.351312 -1.3390939 1.6515571 -2.9237993 0.4400903 -3.0703223 -0.34922063 -0.668004 -3.9710793 2.987935 -3.1027827 0.109227404 -0.58226967 -0.61330473 2.7948575 3.3401957 3.0625741 -4.8242426 -0.20976068 5.7313857 12.057033 -1.4105659 1.0735543 3.373261 1.3723092 -0.95154846 -8.419307 -4.5562105 -7.15249 6.7942386 6.1959066 -1.8409564 0.8161238 -1.9336 6.760167 2.3340359 3.6922321 2.1554332 9.556471 -6.330221 1.2590584 -6.481375 -1.2278554 2.3431447 1.9872334 3.6900618	Angelol-J is a member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1-ethoxy-2,3-dihydroxy-3-methylbutyl group (the R,R stereoisomer). Originally isolated from the roots of Angelica pubescens, angelol J shows strong inhibitory effects on human platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a member of coumarins, an aromatic ether and a diol.
56935694	-4.9015055 9.858983 -3.1867087 -5.46839 3.4690967 -10.895944 -15.75727 4.7605085 -5.062229 1.0025228 7.9820385 -9.597199 2.2895772 14.185254 6.714892 -2.553164 5.3835506 3.912772 -19.427805 7.342957 -7.2422485 -2.5784018 0.21772295 -13.742799 -0.46748587 -0.76712054 -3.3920145 13.477688 -5.31144 -7.699467 -2.6848881 -1.5326035 7.3027787 6.037453 -0.35674438 8.57762 4.550118 3.5251324 0.72142637 -4.4210906 -4.496507 3.1353197 2.9755914 -11.084109 -3.267408 -7.962396 14.463453 -8.172421 0.31810305 5.0382967 13.81307 0.046721242 6.871168 6.241914 -5.823164 -1.705199 -6.844193 -10.188618 -9.777795 -0.91260874 -5.7328315 0.18478757 -3.204814 5.2480755 -0.0016947035 3.7038918 -1.5953817 0.24391906 -3.1091864 9.381904 3.0736303 6.4901605 -3.0485291 0.83662385 -7.134328 -2.3925602 -7.3609347 13.304171 12.44063 15.20022 5.350079 -6.2242174 3.7911685 1.1766939 -4.875282 -2.11119 3.8579369 -3.5248477 16.993116 -4.117455 -4.667753 -14.996936 -0.8022759 0.49558252 3.9762495 1.7453936 -0.32493338 -1.2742945 -11.966311 2.5692434 -2.6293445 -6.4775066 -10.042252 -4.699747 7.135303 3.2426586 3.0630317 -8.115218 1.6369632 4.754194 -3.739917 -9.574176 -8.270632 -5.3909187 11.672479 -6.879133 6.0717993 1.4554156 1.6726227 10.381566 5.280541 -5.4043574 -10.585694 -2.8326068 16.469303 -11.970109 10.488055 9.881217 1.1067325 1.0766759 10.123864 -1.9152243 -13.56371 3.5433104 15.382602 9.140619 -5.081427 -8.943725 2.4397838 9.52268 -4.176449 -0.85268986 0.8439259 6.482337 18.071869 -14.661098 -4.0896516 2.625801 -12.839184 3.6489003 18.840408 -9.373004 -22.271976 2.6623366 -2.5690289 1.92884 8.437867 0.8951207 -0.15818444 -14.271191 -2.0783567 -0.99955976 -8.611296 -3.796872 12.052929 -7.7940383 20.89903 6.673048 -3.4176526 -6.852729 -2.9041057 -3.8507397 14.184435 -7.0127425 8.767136 -9.847814 7.7907343 -3.58007 -11.20496 1.806631 12.187579 0.14026475 -9.545136 -5.932998 9.411483 -0.54939795 -13.24047 7.8840623 -3.357163 -0.0234707 15.109928 -3.9237394 -1.8212667 -4.5496926 -11.3289995 -5.583347 4.00045 -2.1193397 -1.647547 -3.281066 3.8540242 -17.708677 3.6495488 3.1990652 0.2572935 1.993528 -2.1638312 -5.4391155 10.698155 2.9473894 -3.762559 17.173794 5.3871365 3.1678932 12.160917 2.9914107 -5.581184 8.88386 -1.0112933 -4.9604225 7.508895 -19.09407 -12.5411625 -7.253978 -13.979521 1.6748964 14.205318 -9.2827425 2.7437572 -8.334229 2.045752 18.829119 5.4805307 -4.555545 -7.089396 0.22309922 -3.0071049 1.0362042 3.292825 -0.19016634 2.4515903 -13.076238 -6.5781403 1.02007 -1.0997368 -6.429023 9.905143 -1.2373171 -7.5848565 5.5269265 2.4285202 11.033481 11.147846 -2.5561695 -9.124514 -1.0061799 7.5015893 -10.696308 2.4438303 -13.331864 -2.4488392 -5.8324027 -13.00036 6.040111 -12.932719 -3.5052319 -3.400922 2.9444675 0.33158815 7.477689 5.218227 -3.9462001 1.7832322 18.37409 22.17654 -7.4564033 6.362174 11.169426 0.474526 -2.0808306 -14.924269 -17.28239 -12.601679 12.230822 8.253568 -3.580406 7.8915353 -2.8377156 10.456055 -0.42390165 1.8672096 5.9265046 12.758902 -4.8248143 7.386572 -6.444653 3.0605402 2.4120317 1.115633 8.935124	LLP-3 is a pyridone that is pyridin-2(1H)-one which is substituted at positions 3, 4, and 6 by cyano, 3,5-bis(benzyloxy)phenyl, and 5-chloro-2-hydroxyphenyl groups, respectively. It is an inhibitor for Survivin-Ran protein complex. It has a role as an inhibitor, an antineoplastic agent, a survivin dimerisation modulator and an antimitotic. It is a hydroxynitrile, a pyridone, a member of phenols, a benzyl ether, an aromatic ether and a member of monochlorobenzenes.
14367963	-4.789343 10.784501 4.9983106 -3.6047778 -3.8297617 -26.977957 2.3066945 -1.1281852 13.112028 6.7595577 2.6539526 -7.0328383 -11.043532 4.8242846 4.6626515 -1.0409694 8.012097 -11.218186 -30.22888 15.963699 -8.607766 -24.156025 -16.139801 -8.360725 -9.049382 3.7725942 6.963478 10.06479 1.3362721 -10.691357 4.755656 -7.048157 2.1456351 13.571873 20.344908 3.601406 -7.772366 14.359887 1.4336886 1.5597603 -14.337503 7.7116604 1.3183479 -0.0279634 -6.0073476 -0.06015089 -1.3760145 11.105277 -5.6928067 26.554579 12.323216 -3.6200411 13.4087 5.227631 17.848673 1.9268568 -2.580426 17.223944 -4.2747455 -4.682997 9.315512 -11.191411 4.5397005 12.038858 -10.4508295 -0.4303522 10.290893 4.588167 -0.4663905 -8.305594 1.5042212 6.8648915 -17.16875 3.1754017 -0.911937 -7.3649035 -21.090431 13.598122 1.8016105 4.9056845 -14.954721 -11.486215 -7.191843 5.5823174 9.526666 -6.8336296 11.376977 4.781273 13.7596445 -1.8421757 -0.9331211 -0.93178076 -0.76134384 8.019035 -2.9038231 0.34735858 11.738044 2.4473274 -4.0208187 -5.751299 14.4216385 -2.2249339 -19.429474 -4.2260976 11.163162 2.5888948 -6.463751 3.8759027 1.2554227 9.808133 -10.508068 4.8578405 1.7882552 -2.2648299 20.202795 -13.11047 -6.352551 9.57099 13.749226 11.4923 9.120989 5.3757353 -15.362774 -5.1811557 11.620952 -22.464378 20.739017 15.182351 -15.572214 11.714722 0.6465392 10.169486 -22.32473 22.673847 28.98317 2.2446923 3.8628001 -3.8271139 28.209955 17.464 -9.887463 -1.6524965 3.922238 8.768308 28.578522 -16.259575 -10.27851 22.08864 -14.789733 1.7068291 6.6943326 7.290403 -16.470398 6.5673532 4.466684 5.925953 25.850536 14.967705 26.674677 -6.9942946 -24.95057 -1.3378358 -13.42142 -1.9621218 5.6142564 -4.7279153 36.247063 9.53983 -17.225393 1.4327792 9.683781 14.924478 13.131894 -3.4594321 -5.9326797 0.88844824 24.580421 22.498655 -6.660359 -4.622323 -12.565621 0.10659014 -15.323413 4.5564528 2.9378836 -1.8240336 1.6303389 -7.434049 7.5128703 0.54933965 12.009664 8.546079 5.4737115 5.4413743 2.457971 10.3601 7.529622 3.0633237 4.611333 2.0015917 -0.2358127 0.17050017 7.931086 17.348904 7.39415 -1.8766503 1.4751859 -1.0877051 1.3611212 9.733639 6.0372396 -2.7560723 -8.594128 -3.1269882 -3.3978953 11.181079 -5.6681275 -1.616205 9.177476 -5.630186 -0.92166054 2.2575147 -4.0405354 15.512821 -10.734911 -10.716682 -11.967493 8.954261 1.4258975 9.983491 0.9821747 4.3440375 0.76717776 0.61021423 0.14068633 0.04506348 11.437213 0.2484579 -20.481026 -11.630209 -1.5869746 0.253206 -1.4734449 -4.0114636 11.813529 0.5643821 0.23317821 -7.4784737 -6.0383773 -1.4622937 8.452898 5.1624975 -7.74931 8.911916 6.5059276 8.300477 2.588943 -17.151073 -6.815552 4.837188 -8.054511 -10.29509 3.0025432 -1.2125995 2.3577793 -4.424839 9.961098 7.653491 15.7901325 -6.4170656 2.6665096 1.8892525 -0.8897439 3.015958 20.565823 18.756662 -4.229826 -8.70431 7.7776546 8.555117 -2.2145395 0.19031563 4.71555 1.492338 13.951924 -11.740033 -8.320491 -2.1386557 16.233416 3.4131527 11.589498 -12.649991 26.205702 -5.3531384 2.6257346 -25.24313 -4.6323023 -5.3783207 13.159354 7.8895617	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino trisaccharide consisting of alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked in a (2->3) and (1->4) sequence. It is a glucosamine oligosaccharide and a trisaccharide derivative.
101589665	6.464606 21.495632 4.5419064 -6.326632 6.482741 -24.416622 -3.571087 14.726315 3.9125109 14.416963 16.785156 -14.277222 0.41436422 9.364312 6.3448277 -8.292614 8.909806 0.13471948 -34.436638 14.740344 -18.886389 -17.61188 -18.457872 -17.045197 -16.951014 7.2818727 4.362937 19.444136 -7.813587 -14.868727 -0.21404704 -0.7231468 2.965173 16.327578 21.304102 8.884811 3.9322135 19.663507 0.56987774 3.8208885 -11.884261 -0.25988403 -5.2209473 -8.081937 -19.968554 0.82360464 7.730919 0.20852838 -2.5456355 10.165724 21.090525 0.4487811 13.090453 12.122125 18.098888 -5.8910646 2.2934504 -0.65465784 -8.141139 -14.062098 4.598956 -13.55524 11.015553 18.830626 -4.6949935 -0.5253193 5.9006734 1.533041 6.055574 2.2390757 1.3942116 7.2249813 -21.63318 9.023019 -0.5252867 3.6401005 -18.317877 10.9977865 6.2232637 6.354759 -8.571718 -8.827207 -0.13734171 11.092999 2.1018617 -2.8064625 11.692329 5.957303 17.767725 -12.032407 -4.0188947 -1.3161678 9.029219 3.3797052 -6.5770802 -0.55942345 14.257874 -2.4959362 6.4728174 3.3468676 10.75799 8.873411 -12.628461 -1.897081 -2.1000497 -1.5314734 1.5440867 0.04421587 7.904666 22.882524 -18.254683 -4.2129984 -13.946858 -3.862578 12.86921 -2.278066 -4.424436 3.4882817 14.171516 14.630126 18.993856 -1.1968162 -23.665852 -0.3515933 12.8372345 -24.418688 29.637144 16.89263 -4.970162 22.475262 14.651828 -0.23283982 -18.652525 19.820042 27.92159 -0.25886595 8.249939 0.34781158 28.584915 17.565279 -1.7088337 -5.178764 4.8573823 17.056997 28.314579 -24.937428 -7.6609874 27.315313 -24.950718 3.923986 15.491233 -0.08591379 -25.369205 4.6204834 -7.834274 6.005008 19.432278 21.813429 26.099567 -12.914724 -16.140783 2.2263684 -22.436377 -10.277386 9.874563 -10.832972 30.393606 13.429229 -16.330256 -1.3903065 6.856524 13.228879 12.469201 -5.5904703 1.3379761 -5.5736217 26.214535 9.753684 -3.039004 -4.369789 1.5655109 -2.184927 -7.3691096 -1.6841271 16.713963 2.130209 -2.5882924 -5.019714 3.2310944 -0.9380739 15.533905 13.282515 3.9921272 -5.4383264 -3.88187 9.015994 4.180685 -2.88777 -1.6637373 -1.4829993 -7.638474 -10.126171 12.651877 15.525077 3.2403698 2.7330213 2.5717392 -4.7319045 12.2483015 12.640956 3.8304856 5.2371364 1.9787118 1.730215 2.387959 11.587841 -5.615512 6.9238358 13.636567 -2.1460636 -4.467328 -6.6068034 -9.0708065 9.15785 -18.990913 -8.970398 -7.4055724 1.3783555 0.7352637 -1.5113382 0.9691693 12.455676 -6.8353167 -6.1725087 -0.4276735 1.8900704 19.12488 -4.6913495 -5.1446495 -6.544887 5.2684045 0.14303827 -0.96136314 -5.2970934 11.707341 -1.4877445 0.9680429 -8.900702 -4.8241873 0.9534955 15.767441 8.136041 4.8872147 1.1339129 -1.4591031 6.9868093 6.3666472 -20.673378 -7.029312 -3.9959831 -2.3828952 -10.153721 -6.041571 -3.5558577 6.703331 -3.4230592 10.247595 2.070074 10.497938 -6.8798676 -0.89278334 5.3787756 12.663411 -1.9613268 21.17766 7.9532695 -3.73562 -12.533079 1.5876751 1.0759858 0.19233531 -4.803161 -8.613707 1.3439269 13.48135 -8.310594 0.3448227 -7.541855 10.29891 -3.6808536 15.010011 -4.223585 15.731932 -6.132391 3.5337524 -17.28335 -1.9192966 8.822598 6.584909 7.5708747	(3E)-octenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E)-octenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-octenoyl-CoA(4-).
53355017	-0.12170924 2.2428367 -3.41331 -4.4241853 -4.4839873 -5.9868445 -4.8692265 1.9879467 2.2495008 4.8266296 7.719388 -7.215803 1.4314301 12.2529955 6.7625427 -3.0082529 10.173595 0.2758826 -15.142165 0.7495923 0.67142826 -13.55638 -3.0152316 -2.3739462 -2.0818434 -1.7740909 -0.46971115 13.17925 -1.3921351 -6.498014 -0.14661978 -2.2735515 1.779804 5.1187606 6.353745 3.3545997 -0.248272 4.3095055 -0.98952454 -4.740152 0.17267218 2.1759467 5.812807 -10.075873 -0.57639754 -3.198953 3.713283 -1.8608348 1.2423487 7.0004306 8.268269 -4.977155 6.7674203 5.908571 0.34670132 6.219665 -8.31686 -1.4502642 -1.7086254 -3.123528 4.0223627 -4.325604 -4.045477 9.207182 -4.664491 -2.139769 5.719667 4.9512663 0.8144399 2.5882204 0.41378182 -0.079424456 -6.117722 0.05170557 -0.2408522 -4.696618 -6.491315 11.441888 8.273073 6.819325 -1.2103869 -1.9366772 0.04433742 5.5592666 0.8230212 -2.9681935 2.0171275 -6.771501 10.741909 -3.8232846 0.7359228 -2.498351 -0.4891332 -0.16397539 -0.65187275 4.038805 4.1711307 3.9031076 -5.4124274 -3.2051837 1.1445799 -10.639218 -9.618389 -1.7804967 7.4655824 4.490967 -1.5012367 -7.2770677 0.21578377 2.3511353 -6.2953887 0.7381992 -2.286618 -2.49425 7.6429157 -4.530405 0.14210019 -2.3320613 5.7257986 11.130889 5.643663 0.2847005 -2.2332218 -1.0105755 9.492827 -12.556369 9.35931 5.1966753 -3.8236268 6.0644565 2.808284 0.7342759 -10.486184 2.4360824 14.327873 6.2344294 0.6256198 0.53868365 9.745986 12.206973 -4.8753858 -1.9954143 -4.017911 4.548855 8.163495 -10.956078 -5.465338 1.4296553 -9.6561775 -1.5859437 1.680963 -2.6094387 -16.75137 4.9011493 2.0579998 -0.67329067 7.110473 4.185489 3.094412 -8.354396 -5.1186123 2.9520392 -1.5983483 -5.414822 0.82415575 -0.93930095 10.970272 6.3018994 -8.391502 -7.0122848 1.3473618 7.8126802 3.9438639 -1.1663961 -3.5987482 -3.9131005 4.323949 5.277468 -2.4129407 4.0693717 -0.3838424 0.3354355 -11.265621 -3.7124484 4.171807 -1.2069765 -10.65853 5.8119197 1.3587325 1.8653308 5.1405315 3.5169263 0.9731303 -1.1667129 -0.33901048 -1.5143926 9.416098 -2.7202306 0.052800447 2.4383752 1.8601382 -5.2355046 2.681418 7.638246 -0.6638719 0.24932225 3.983685 -5.504484 5.162319 2.3312783 -1.1522774 6.3699307 -1.6397744 -7.0245514 4.3980193 0.4552744 0.70143974 2.6140773 0.34313303 -0.8976011 3.2141476 -6.430199 -5.4172945 0.5357386 -5.836508 -3.868443 1.9495066 -0.8030924 2.8393636 -1.0917912 4.5891027 7.232111 4.3110085 -4.2356443 -0.7085619 0.33750826 -0.13427465 -0.8811829 -3.4551692 -9.966094 -2.2258613 -1.8928317 -7.6173396 0.8581904 -1.8150051 -3.2286074 1.3495069 1.0633614 -5.1326885 -2.9479806 2.7276955 5.352892 -0.9010775 0.8806412 -0.9035138 1.773208 4.561452 -4.9819226 1.649685 -4.1878 -3.981369 -6.6500015 -6.686108 2.7495675 -6.4863386 -0.33523965 2.2583408 1.9713384 2.0086458 0.692389 2.695236 -5.0391803 -0.99670225 13.0775795 7.960387 -0.032730266 3.1465425 8.1595335 0.9727476 -3.0097075 -14.335439 -2.2571402 -4.0807877 6.080873 5.2229614 -6.718354 -5.1070323 1.6092978 11.740995 5.5620923 3.8686442 0.45692033 12.618145 2.2238765 -1.9685125 -11.030752 6.152847 -2.5212204 3.3704932 7.578033	Cochinchinoxanthone is a polycyclic cage xanthone isolated from the stems of Cratoxylum cochinchinense and has been shown to exhibit cytotoxic activity against human colon cancer cell line. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is an organic heteropentacyclic compound, a cyclic ketone, a polycyclic cage, a cyclic ether and a member of phenols.
44259718	-4.043337 0.8758354 -1.6397587 -2.4732833 -0.1601781 -8.917637 -5.0201144 1.147637 1.6168299 0.18452367 10.339442 -10.954216 -0.47634125 16.56704 9.80906 0.89193 7.3456535 -0.75483835 -14.663914 7.524313 -3.35549 -7.6633644 1.2174244 -5.74591 1.5174681 -1.3270595 -1.5303484 9.598394 -2.9309978 -1.5167354 0.9958712 -1.1515253 5.5741124 5.3195214 1.8176005 4.7482967 -0.52808106 2.4158752 2.4181833 -3.687595 -0.4450594 2.522311 -3.11558 -9.209051 5.244532 -3.7309048 9.216526 -5.9130044 4.9449434 10.05887 6.34992 -1.7168982 3.1539474 5.5982356 -1.2349622 4.016835 -7.6309233 -3.7878933 -3.825901 -2.982312 -4.4626064 -3.9916825 -2.9269722 3.2952788 -0.221686 -4.0137258 2.1474555 2.5322576 -1.2100811 6.4568815 5.048775 -2.772342 -1.140702 1.4784663 -3.4338455 -6.0417066 -8.9772005 14.381918 9.663596 9.124329 -0.1009282 -5.7140083 -0.92267656 -0.12048528 2.7666256 -0.9041901 -2.3443475 -3.9918272 13.4518175 -4.5940485 -2.6291203 -7.1324244 0.46316016 -0.4946047 3.5860565 1.9220262 3.0923603 0.686383 -3.7587633 0.52831626 1.113704 -10.274396 -8.856441 -2.7087004 5.2955127 3.1327205 -0.25525814 -6.339419 3.4221451 -1.7979927 -6.068565 -1.2625114 -3.9584203 0.3170817 8.570018 -4.811284 0.4019785 -2.8166869 3.4429915 8.096765 6.5327873 1.0311041 -5.5950975 -2.7561536 9.320061 -8.446417 6.453838 5.390821 -8.449281 2.7010057 2.7667532 1.7353286 -10.008515 0.7296827 13.323165 7.1026936 -1.7539825 -3.4240036 5.2675815 9.841303 -5.3771667 -3.030185 -4.225784 5.8805547 11.926982 -8.378471 -1.7300538 0.198726 -6.55249 0.6705857 9.085047 -2.655157 -16.837112 4.1336493 -5.4400177 5.083556 8.117902 1.5003574 0.6214662 -9.464359 -5.026829 0.9663802 -1.6183528 -4.2346616 12.756187 -4.2402754 12.705979 6.8259783 -2.4060621 -4.7336245 1.8483832 4.1382127 7.098518 -3.083343 1.7598948 -1.0033001 5.0871143 2.1412692 -4.424854 3.867316 3.8583436 -2.2488527 -10.243826 -4.6992536 4.6202164 -3.968536 -6.750667 4.942132 0.10603327 2.495463 4.491426 -1.0560861 1.8712866 1.0110358 -7.5970197 -0.56288254 3.9836717 -3.9459553 -2.3017602 -3.0635462 2.3529055 -7.851421 3.284842 3.2872334 -1.9971174 -1.4265229 -2.5593333 -1.9543319 4.144862 2.304867 -3.4677038 6.3287067 -0.4759531 -1.1026856 4.398884 1.1737155 -1.0582122 6.55979 -1.5141608 -3.9783034 2.5463722 -8.891775 -5.5063787 -1.3636289 -6.920904 -3.1535063 9.522498 -3.3045886 2.1902063 -6.7715197 5.27397 10.648785 2.40912 -3.1519825 -4.507755 -0.27806926 -2.5755944 1.0681628 -1.1302524 -3.6256988 0.8617841 -6.3072114 -5.447369 -0.777727 3.5810883 -1.3630954 4.321133 -1.1576011 -2.3071587 1.1906309 -0.2771682 6.4429116 5.1019197 0.85302883 -3.997968 -1.410321 2.148091 -7.855253 2.4802732 -6.773029 -0.8510338 -7.1575084 -6.022639 5.755591 -8.200196 0.3016366 -0.73682785 0.79144025 0.7932882 6.072703 5.3392744 -4.547797 -0.28271884 12.891259 10.730206 -1.265335 6.1031246 5.5087466 4.2069383 -1.8788414 -11.2989645 -7.177558 -7.6865764 7.4377112 7.9526296 -6.7418127 4.546258 0.6917101 8.514456 2.3353853 0.74964607 0.58618337 8.639754 -2.6599417 2.7963834 -5.206276 1.8785522 -3.2632716 3.016491 5.3015795	5,7,3',5'-tetrahydroxy-3,4'-dimethyoxyflavone is a tetrahydroxyflavone that is myricetin in which the hydroxy groups at positions 3 and 4' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a dimethoxyflavone. It derives from a myricetin.
45266880	-1.8212897 1.8568052 -2.877732 -0.8158111 -0.15037972 -5.1238003 -3.2521744 2.5405507 0.64824253 1.8920343 6.197192 -5.7991548 -1.0126563 5.0890746 2.195162 -2.3515198 2.906934 0.18119067 -10.606028 3.3921087 -4.319276 -5.6532845 -2.155397 -2.8967338 -0.68447715 -0.7935847 -1.4078802 7.7027297 -2.6213794 -4.618808 -0.5164035 -3.0808783 1.5568943 5.711879 2.123777 4.1644545 -0.7985245 3.7523367 -1.157711 -2.1877637 -2.6577225 2.7355523 4.644913 -3.3070908 -3.5982695 -2.771271 5.14832 -3.3007653 -1.4322319 4.5291996 4.5266695 0.03731882 5.56111 4.046736 -1.0849355 3.5404627 -4.860728 -0.17429674 -3.81182 -1.1814239 2.186929 -0.13656293 -1.807579 4.2953706 -3.8519528 0.263072 3.9363573 2.6720881 0.3344987 1.2802273 -0.13449515 -0.8364846 -1.4804654 0.45848477 0.051898986 -2.9954088 -3.2958338 7.603877 6.3208156 7.2396765 1.4250683 -2.828081 0.097160265 2.2518897 -0.7623076 -2.3267074 -0.5472118 -0.29160154 7.819713 -2.0047288 0.23966086 -3.4353294 -1.7523323 1.378057 -1.4593775 3.1204908 3.0812273 -0.16098608 -4.797359 0.052753616 -1.8856423 -3.214519 -6.7231555 0.5880589 3.2020862 3.227188 -1.3809503 -5.427756 0.4837764 4.579126 -6.6260953 -1.1537906 -0.9361378 -3.8314996 5.1084733 -0.70971715 2.5729792 0.82735676 0.72366256 6.5539274 2.414424 -1.0329037 -4.918224 -3.6448336 7.010714 -6.6587515 7.073005 1.902645 -0.27550834 4.1407814 3.6826687 -1.544744 -5.96436 4.5890875 6.287663 3.0864027 2.9819047 -0.94380665 3.1058588 5.303873 -1.9356625 -0.56494796 -0.88695574 0.95029914 8.163354 -4.901716 -5.003417 5.5436573 -4.1194267 -2.4775636 4.372044 -3.9047282 -5.167744 -0.204846 1.170399 -0.026444143 4.229452 0.015220851 1.7094399 -2.868598 -1.8457404 -0.62601346 -6.20653 -0.03797183 1.6070328 -2.1866822 10.733846 5.005546 -6.979788 -4.3497424 2.667657 2.851702 5.4872837 -1.848101 -0.38133666 -3.2198179 4.638856 2.081734 -3.288968 0.6080393 1.2868848 3.9635825 -5.473676 -1.3397174 3.1764226 2.8874495 -5.2057085 2.9668524 0.75220555 -0.17600185 6.740244 1.791245 1.4433317 -0.3222587 -0.50152564 -2.3846767 4.242506 -0.50430775 -0.38771883 -0.28057575 -1.2657877 -7.146892 3.316779 6.2829843 2.714436 2.5862164 1.0606618 -2.3707182 3.7353957 3.3838806 -2.8751698 3.220227 -0.13227265 -1.3408537 3.590721 1.4077756 -1.188668 -0.7787816 -1.961594 -0.8855995 1.5070541 -6.905168 -7.111463 -0.5301155 -3.7010465 -2.9865434 2.4337075 -1.3770913 2.609971 0.5851233 2.1207006 8.14391 2.6481574 -1.349232 -1.5145358 1.031028 1.8424067 0.27390012 -4.2647166 -3.119836 -1.1096269 -3.5743718 -2.6749501 1.9326134 -3.1314704 -2.1909714 5.2464213 -0.29730242 -5.4196863 -1.3413494 1.495574 4.2861457 2.2262146 -0.55047286 -4.7223577 1.0570055 2.7779498 -2.8840957 -0.038086884 -4.039876 -1.4319379 -1.9820231 -2.5161257 2.4581294 -3.6206949 -3.9612072 -0.023026824 1.8986844 1.7396029 2.7604642 3.1152878 -4.0498166 -0.12290076 7.022366 9.297065 -2.9323263 1.3876566 4.3675194 0.8310591 -1.5751947 -9.234644 -6.0560083 -3.469311 6.695873 3.7662854 -3.1798737 0.75200266 -0.45608175 6.9432955 1.2091409 4.7285695 -1.7197837 7.9095793 -1.9563265 1.0936228 -4.902701 0.8442108 0.19557428 1.7896925 4.5374017	3-[(4-chlorophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone is a butan-4-olide having a (4-chlorophenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a member of monochlorobenzenes.
24796588	-0.6774683 4.2379417 -1.3575976 -1.88651 -0.9120161 -5.4674487 -4.535274 1.7340171 0.06575778 2.3124914 5.304442 -6.6572394 0.5977124 6.4065566 2.176145 -2.0682218 2.574764 0.92270947 -10.202796 2.597957 -1.7065928 -4.9601374 -1.4009501 -5.618416 -2.5151021 0.5864913 -0.026862592 8.923562 -1.642423 -4.325227 2.2591333 -2.9741015 1.1687628 4.979924 3.9495554 2.5688882 -1.5461842 4.8249726 0.67498714 -0.37241647 -1.5505221 2.9643738 1.2637928 -4.996619 -1.0738204 -5.2757034 2.5397718 -1.4504681 1.9306144 5.415174 6.1336575 -1.2249804 4.2554455 3.7934055 2.0241435 -0.6076743 -2.368468 -2.7122586 -2.444539 -1.1903887 -1.2363912 -2.9705896 -2.33009 6.003402 -0.39866263 0.07903001 2.5030775 0.5525136 1.7245967 1.449557 0.3653951 0.22795731 -3.1856096 2.3844018 -0.11784952 -1.8850905 -7.4637976 8.432702 4.5998363 5.4019833 -2.4176016 -2.7061694 0.95519894 3.314454 1.3412883 -2.210215 1.1961691 -2.4937375 9.58315 -4.3404346 -1.0056851 -0.2241045 0.6650932 0.53697497 -0.0426632 -0.18276754 4.2885184 0.88911396 0.67475593 -0.76291466 0.85797656 -3.616762 -6.5725026 -0.80649245 0.5451121 3.6024857 0.010922365 -5.416536 1.1144847 4.6392493 -3.166601 -0.80993485 -4.0171003 -2.4120395 5.455439 -2.1105134 0.91231364 2.2341254 4.009501 5.3751836 4.2506857 0.73986393 -2.8872652 -1.8462397 5.4875627 -10.095417 7.986786 5.642655 -1.5725058 4.8342905 5.3754396 -0.19448042 -7.7665854 4.461821 9.262898 3.475451 1.0571638 0.7958367 5.9955134 6.5729017 -3.775305 -1.0273651 -3.0240571 3.1246822 8.583819 -8.705889 -2.4868906 3.7173758 -5.672738 1.3339639 4.4632273 -1.1097528 -10.71359 2.7998784 -0.6978601 1.2495764 6.1734357 3.4326112 5.8581777 -5.662758 -7.4097633 1.0729157 -3.787229 -4.0148597 5.017526 -1.4301635 9.723263 7.064319 -7.0122113 -0.582359 2.6493342 5.2398415 3.480359 1.1294476 -1.2761571 -2.333607 5.659639 5.7180824 -4.010029 -1.8139646 1.6183335 1.0354834 -6.6783686 -1.7067826 2.708525 -0.6731771 -4.5579696 2.1710918 1.8989978 1.6888005 2.116308 2.9755394 0.7508689 0.8493651 -1.4138185 -1.1807139 3.033839 -0.10383898 1.4304497 2.3045459 -0.9597174 -5.1271234 1.3378907 5.0572877 0.80436724 -0.25158462 -0.6595588 -0.92012745 3.2561548 2.598567 -1.578283 1.4346064 1.8266727 -4.215493 1.3134608 2.813186 -1.9795974 0.4143666 2.166924 -1.7282271 1.0391177 -3.3839412 -5.5011773 2.270266 -7.253332 -0.5307127 1.0399117 -0.5022413 0.33985716 0.29956833 3.2569518 5.743002 1.3877532 -3.711653 -0.68157244 1.5116808 2.861347 -0.27294892 -2.6562476 -2.3837306 -1.3691105 -3.2520351 -2.2419164 -0.029992819 0.85420656 -1.4882655 3.923497 -0.8234535 -3.456841 0.013907805 2.779816 4.0807443 0.4665702 1.0132368 -0.84223425 0.39163545 2.8130648 -4.8279247 -1.6171306 -3.6208725 -0.780558 -4.484241 -2.8987317 -0.13797778 -3.0876164 0.09156506 -0.95466816 -0.19190677 2.8877168 1.5012528 0.31904334 -4.1789317 1.216333 6.337244 6.3474226 -0.30945358 1.1877283 0.9338005 3.508353 -0.96624035 -8.725789 -4.104237 -3.949541 5.329079 5.699724 -2.6794264 1.1786497 -2.3593302 6.7194467 1.828638 3.427285 0.8726174 8.920768 -1.9346758 2.4795291 -7.8329797 2.3126438 -1.8580805 0.89127624 6.5659795	(3R,4R)-(-)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate is a member of the class of isochromanes that is 3,4-dihydroisocoumarin substituted by an acetoxy group at position 4, a methoxy group at position 6 and a pentyl group at position 3. Isolated from Xyris pterygoblephara, it exhibits activity against dermatophyte fungi. It has a role as a metabolite and an antifungal agent. It is a member of isochromanes, an acetate ester and an aromatic ether. It derives from a 3,4-dihydroisocoumarin.
440224	4.9805593 7.1999745 -4.1354456 -0.91884696 -5.11037 -6.5726056 -6.71043 -1.0643643 -0.054254413 8.866796 8.840848 -7.043947 -0.35538402 12.78216 2.4856734 0.82923806 9.682905 -1.4360127 -10.084922 6.9052825 -7.7135816 -7.8757114 -8.889869 -0.06699157 -9.39603 2.2005138 -0.05670889 15.636832 -0.49323153 -5.6546955 0.3784078 1.8101625 -1.3668622 5.482996 10.737815 2.1054718 -0.80811006 3.0773993 -4.686881 1.0738176 -4.7639003 1.0134871 10.096244 -1.1817242 -0.8159345 -2.9491873 4.280277 -3.6390984 -3.6911995 4.3922505 6.034224 -3.2210064 4.6802297 -1.3642416 2.0316322 6.677272 0.4808324 5.268613 -1.6695964 0.54682064 5.3560286 -6.2425623 -3.5750656 7.8526835 -3.5843413 -0.50020725 3.402866 5.229188 2.8129604 -4.3773184 -3.1571522 2.1686392 -3.4866405 -1.0030005 5.1388187 -5.5385547 -1.8034341 9.756624 4.5835094 5.3944817 -3.5761056 -3.4073968 -0.07014566 7.5441904 2.3747265 -7.986593 4.2196155 -4.1876726 13.442449 -5.9358273 4.35651 -2.7439117 -3.269091 2.1329236 -3.3794081 6.531033 -2.0651517 -0.07165474 -4.423853 -1.58897 0.14623849 -10.104466 -9.105239 -0.8979466 5.475442 2.9164078 -7.505781 -7.3194275 -5.5505614 6.8453617 -10.018346 1.3700948 3.9310296 -0.17703973 6.32334 -4.3079286 -2.341362 -1.1222496 5.3204737 6.9962797 3.0677223 3.36305 -4.190262 -3.7309313 7.6572948 -10.042665 9.442149 5.3998384 -4.9626994 8.296047 4.536914 2.4311466 -8.468129 -0.043122932 7.548366 2.1665947 6.104977 3.436552 7.544548 6.9698977 -4.9527025 1.2303753 0.989169 6.6225576 -0.29021925 -3.9954734 -5.3850694 4.5654316 -2.9816828 -1.0821596 -3.5310864 -3.195264 -6.868826 1.6352041 4.695957 -2.21329 5.3749743 3.0608106 4.6196537 -3.2028713 -4.822744 3.965446 -6.6070685 -4.1215644 -9.474989 -2.801864 6.544099 0.17079206 -3.207321 -2.9002266 -2.1417418 3.4804914 1.3877429 0.5931165 -2.5081646 -3.0577028 -0.25312528 7.027036 -1.9674373 2.6714475 -2.3313992 6.5267243 -8.659763 -1.3018612 5.6240644 0.269638 -2.229319 0.5015477 3.2425027 2.6117296 7.7809114 6.516666 7.214622 -6.8438797 1.3233694 2.4980953 7.6257315 -0.36783206 1.5058981 2.1789298 3.4685273 -0.45957422 6.40768 5.7079496 6.2692227 7.6040654 2.560815 -1.1097858 2.376144 4.944437 0.13806391 -0.6443147 -3.1278496 -5.2000966 2.7231042 1.3191974 1.8780731 -5.0117736 -2.080729 0.9779665 5.1619406 -5.9781523 -3.6512704 0.68180907 1.4238058 -6.111168 -2.2245924 0.1412677 -1.2434232 4.601423 -1.247029 -1.2926646 6.0225606 -1.5759816 3.258439 2.1568367 2.9711049 -0.043881476 -0.25845563 -9.048503 -6.5630436 -3.0641124 -4.2295666 2.1486485 -5.3093276 -0.98464394 -0.659596 5.1960206 -2.2808576 -3.4650283 3.610682 1.3246269 -1.142467 3.814227 -0.9748209 6.071718 6.1067224 -2.431831 2.224492 2.3860314 -6.180663 1.6535447 -5.093221 0.427299 -7.037862 -4.276457 2.4439006 -2.651196 5.177261 -0.49861407 -1.8087758 -1.1076087 -5.6495776 6.564885 7.420482 -1.0113281 -1.113936 -1.5292549 -1.3195287 -7.837579 -10.22801 -3.5151327 0.44764173 2.8244984 1.6469406 -7.040405 -11.346969 -0.84124017 8.987204 4.418597 0.38573322 -1.5524144 10.969619 -0.15864468 -3.3199222 -8.147638 1.2492254 -3.0522027 0.58300495 3.9681985	20-hydroxy-3-oxopregn-4-en-21-al is a 20-hydroxy steroid, a 21-oxo steroid, a C21-steroid, a steroid aldehyde and a 3-oxo-Delta(4) steroid. It derives from a hydride of a pregnane.
52922657	7.275159 13.236289 4.712039 -12.754392 5.3350344 -11.864632 -7.6385393 8.836935 -12.524974 9.777193 19.541595 -14.885797 5.484026 0.68365324 -0.25924084 -9.65407 0.37959278 12.32902 -24.185322 1.9689462 -8.238145 -7.764169 0.12546119 -20.933867 -10.693061 14.290296 -0.11692043 21.452658 -11.87552 -14.145076 0.7569144 -11.800065 -5.7739573 10.237767 20.171066 13.556574 -6.780688 28.771168 -2.2587104 12.742456 -4.3636956 -16.67776 -4.931859 -7.3547525 -21.898275 2.5616663 -0.07281151 4.220578 -2.7775168 8.935631 19.044167 6.4301744 14.795436 8.978738 12.355316 -15.475108 0.74802625 -2.1241894 -2.6384692 -9.058759 -1.5491487 -21.609697 2.727997 25.112429 9.426714 3.3210983 2.0906227 -3.5314932 11.364904 -10.16353 1.4612188 -1.3605905 -11.0718 11.025412 -2.4543893 4.729251 -8.984609 13.983746 5.2543755 6.739324 -11.184621 -1.4804846 0.9004572 15.134519 3.6515265 -0.40430057 7.4339128 6.528127 25.653902 -13.542651 2.6885126 10.51587 15.446405 -4.5880723 -4.0775294 -0.2987105 7.216256 -0.34730738 11.305806 13.477309 12.013698 8.053269 -9.106906 -1.1750573 -21.923765 9.11165 2.9635894 -2.9621348 9.616899 21.625038 -12.032754 6.182734 -21.484798 -5.1400537 5.3216434 7.0702953 -8.304646 9.365969 12.817713 17.029514 27.522139 3.3214846 -10.273637 0.40750232 12.725715 -40.13539 21.548693 27.964571 0.15415666 19.926125 22.536573 -15.7110815 -10.362141 9.267621 16.82522 -3.0720863 10.738798 4.9007263 28.365564 4.3694468 -11.895573 2.1668563 1.6500891 9.106614 24.838768 -31.629248 -6.4220033 25.257689 -18.591738 1.1194842 6.5409517 -0.25346303 -20.530878 4.1886163 -10.200853 8.88788 8.347043 23.276983 33.122314 -4.3855276 -21.14022 9.721994 -12.229706 -14.633133 19.278446 0.12857993 10.603859 22.088482 -10.896198 15.505324 11.345925 20.718098 -1.4027517 5.1293545 -3.6017842 -0.65091777 32.36746 9.255397 -19.941599 -21.784176 2.3436854 5.444392 -10.721464 -3.0084808 15.167993 7.7266555 -7.85823 2.3137865 8.939163 16.020288 7.6370087 28.514515 -2.1372225 -3.151678 0.7674687 3.5589485 5.8303485 13.075531 8.931235 4.9273257 -12.938569 -1.496268 6.773808 5.3899493 8.214447 -10.895419 1.9551983 -3.132658 3.8596272 2.4461656 -10.410737 -1.0260226 10.425756 -18.133043 -0.56287795 -1.1241152 -7.5990534 -3.7672927 20.630398 -6.6451445 -7.726453 14.808777 -12.855908 7.9166403 -36.02354 3.213461 -13.669899 -1.1439549 -10.087943 12.426987 7.4232435 7.3027496 -8.903 -13.474208 5.7814574 2.1316392 25.367687 -2.7842612 -13.623864 -3.0840511 -2.378423 -3.2619786 7.2093005 -7.743258 5.979859 6.924622 1.5583255 -1.9522796 -6.054967 18.330877 12.102876 2.8143947 -0.509028 1.7449363 5.222666 -6.0703907 13.752699 -13.311244 -15.01335 -10.803355 7.9201927 -11.502389 -2.9280088 -11.507655 15.058567 0.008095458 4.482651 -11.813675 16.177666 -7.1919923 -11.808762 -5.0632906 6.01717 4.1432285 3.9649777 26.17732 -6.0095596 -8.88686 15.600712 -9.109801 -8.238039 0.118612885 -9.476062 -1.0773507 17.1333 10.625983 6.1498146 -7.4999456 12.060194 10.247387 17.061533 6.53702 12.861512 -3.782492 11.915886 -12.390082 4.309057 4.067162 7.137705 10.405106	1-stearoyl-2-(alpha-linolenoyl)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and alpha-linolenoyl respectively. It derives from an octadecanoic acid and an alpha-linolenic acid.
44123422	2.536195 3.4207854 0.85176253 -1.9114516 -0.7341546 -2.451096 -0.60193956 3.0154548 0.24151483 3.6407745 2.7566648 -1.6867177 -0.48450714 1.5523046 0.0078675 -2.564523 1.4349142 -0.49759382 -2.9688158 0.9879646 -3.3822355 -3.7103496 -4.424261 -2.5159855 -3.9748282 0.4721725 0.4567018 3.6508882 -1.7083995 -1.7878162 -1.401559 -0.9547461 -0.28084186 1.4030477 3.6579068 1.2669821 0.26270503 3.689535 -1.0404606 0.44175833 -1.540723 -0.12898076 0.34011355 -1.7344857 -2.3448849 1.0272061 1.63749 -0.9089004 -1.2378943 -0.05408232 4.9051304 -1.9633733 2.9830627 1.8006 3.470176 -1.0919344 -0.17761904 -0.79374164 -1.8285464 -1.6028606 1.3804654 -2.2414255 0.68855155 3.3159072 0.9039847 1.7267092 1.2080985 -1.488225 2.7945447 -0.2995665 0.88441217 2.6898804 -3.64389 0.40434366 -0.8241398 -0.10961348 -4.472748 1.0569587 0.80825347 0.14944196 -2.090706 -2.2227259 -0.96290207 -0.6543967 0.029447913 -0.5017294 3.0541754 1.7224107 3.5326939 0.22344358 -1.2363052 1.8868209 1.4874749 0.12332198 -2.4799545 0.37931415 4.2223973 -1.5286096 1.9222921 0.49927986 3.454323 1.0708501 -2.5377026 -1.5064222 -3.5013096 -0.63677955 -0.6124904 -1.8536619 2.8571372 3.5916407 -2.995527 -1.1298325 -2.2212071 1.1664597 2.2459037 0.47243476 -0.25326404 -1.7924991 2.089122 1.9676752 3.7549427 0.030457392 -4.358986 0.21883091 0.857465 -4.265961 3.75701 3.06229 0.19939226 2.702267 2.4148004 -0.60987705 -3.8228362 2.578249 3.3147311 0.57824576 2.8320603 0.4472897 5.8701234 1.3986666 -1.0339049 -0.13731039 -1.203812 3.2103307 3.665232 -5.678517 0.6189127 4.431408 -3.608438 1.6297473 0.80840623 1.1842237 -4.4043603 -0.54860556 1.3209188 0.9694587 2.3868105 4.9537096 4.045557 -1.020605 -2.9828193 2.067729 -2.428952 -2.9570823 0.73619294 -2.029899 1.9484121 1.8516614 -4.281606 1.5786072 2.1753082 3.3751504 0.9572722 -0.8489547 -1.0372318 -2.1773129 5.1456585 2.6510308 2.3306115 -2.188112 0.27453578 1.0410496 -1.7300476 -1.3215452 1.5213765 -0.29963756 -1.4258084 -0.020269645 1.4043193 1.073564 1.756106 4.977659 0.6780432 -0.28795522 -2.3526506 -0.42439598 2.3055165 0.38091162 -1.3195146 0.39563143 -4.345127 -1.5743701 3.0948129 3.6275449 0.23377901 -0.107308775 0.37072718 0.7567512 2.567237 3.1304312 -1.150422 -0.36272845 -1.0384483 -1.9679577 -0.65852875 -0.22455737 -0.35999835 0.5685313 4.63385 1.1545677 -1.2745789 1.3497107 -2.1152062 2.0013247 -3.89107 -1.194125 -0.5128336 0.72882146 -1.6154941 0.42524397 -0.93311584 1.9811105 -0.42900673 -1.8279748 1.1430285 0.06794524 3.2860105 -2.0073178 -0.48390257 -1.2666888 2.0146537 1.1437267 0.9747265 -3.072788 2.4679143 0.07421593 -0.41354746 0.5635383 0.8838273 0.46624407 1.0552936 0.36339825 0.84160036 -0.24405053 0.5392083 0.6444471 1.0171943 -3.2376673 -0.36142188 -0.90604866 0.48691455 -1.0569234 0.32049862 -2.1590161 1.6164987 0.093997374 -0.12704577 -0.4573785 0.99008036 -1.8627087 -2.0034943 1.5996025 3.3873339 -1.2254236 2.523418 1.4288278 0.18277878 -3.3110042 0.45001808 0.50860244 -0.37474257 -1.3931909 -3.2943468 -1.0930163 1.3964186 -2.6824675 0.22808604 -1.9073981 1.3887693 0.3966633 3.461445 1.2242912 1.5462914 -0.57505167 0.9611413 -2.1040509 -1.2221494 2.14658 1.6599184 2.75757	Isopentenyl phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of isopentenyl phosphate; major species at pH 7.3. It is a conjugate base of an isopentenyl phosphate.
5474441	0.05403087 2.5502 -0.9023277 -1.739196 0.51335835 -4.3349805 -4.0067425 0.8194901 -3.6194675 1.9330118 5.460118 -3.6381295 2.9074438 4.0726027 2.4675236 -0.99851775 1.257596 0.81567717 -4.7232337 2.407819 -1.6252469 -1.4554058 0.55725586 -3.994021 -0.20478758 -1.2128283 1.1411679 4.530195 -1.7682291 -1.4216104 -0.51821214 -1.139647 0.86275905 1.0352733 1.7737274 1.8092248 2.007996 0.36577132 0.6281537 -0.36304456 -0.08121911 0.70341486 0.7173557 -2.0631945 -0.076392986 -1.2993541 3.1794474 -1.8340309 -0.06298676 0.818007 3.6940506 0.94645137 0.30055642 0.9802037 -2.0422928 -0.30405086 -3.1108537 -1.8710109 -0.4252563 -0.23103209 -1.3167586 0.20805757 -1.0450873 0.9982579 0.11887205 1.0049745 -0.0485939 -0.08124487 -0.055689424 -0.49156442 1.4786685 0.7807527 -0.7723571 0.53311694 -0.96129274 -1.9119534 -3.9089832 4.336364 3.3408582 3.2042181 1.3045257 -1.1481206 0.32506803 0.48784003 -0.62528497 -1.3208127 -0.98681283 -2.1788929 4.436542 -2.0119557 -0.17828651 -3.1536345 1.1639303 0.28125638 -0.38100398 -0.44372165 0.29933125 -0.05949051 -4.002282 0.25834486 0.53662455 -2.6163826 -2.7501972 -0.98206043 1.7156802 1.7352425 -0.14131317 -2.505336 1.2797343 -0.28321818 -1.1788286 -1.9756424 -2.7830405 -2.4228845 2.4455764 -1.5904175 0.9756417 1.1663996 0.53997517 2.9500642 0.9242387 -0.8646329 -0.5227138 -0.9337508 3.9878223 -4.168572 1.9157574 3.0767813 -0.55165374 0.69584906 1.7012515 -0.33278838 -3.4623592 -0.58068585 2.4580657 1.2378685 -0.8245013 -2.560144 1.1158897 2.7198882 0.09285994 1.0401299 0.09202089 1.723852 4.844668 -4.5484395 -0.94651437 1.1664143 -2.5443735 -0.04724373 2.7801368 -2.3738806 -5.684573 1.9599571 -0.51078993 -0.10028751 -0.13885432 0.5017824 1.0510736 -3.877171 -0.9308473 0.7926346 0.2670088 -1.4762288 4.1280174 -0.088256076 4.075791 2.9639018 -1.2404405 -1.9873168 -0.5666975 1.942056 2.4424212 0.42418838 0.24648878 -0.6943903 2.6818993 -0.68923855 -2.0300767 0.82040507 3.1635275 -0.49362978 -4.428578 -2.1634989 1.5672334 -0.45965865 -4.1730747 -0.4294546 -1.1486413 0.5610796 3.3542454 0.33562595 0.66937023 -0.8426808 -1.3208774 0.7750573 3.997253 -0.81584466 0.6737763 0.4840363 1.4824643 -3.6776547 0.6538682 0.94523305 0.3965364 -0.49138683 0.35335943 -2.4777985 3.7878976 0.32495826 -0.43677902 2.9222968 2.137108 -0.7977773 2.3220947 0.36312056 -0.13487424 -0.40246552 -0.4789332 -2.0113392 0.8128168 -2.5925624 -3.4811254 -0.83677113 -3.2057765 1.0785824 1.7772757 -1.0317178 -0.13443045 -0.61495864 1.7161492 4.61564 1.9370704 -1.3229681 -1.2165568 -1.0196394 -2.4651105 -0.33289102 -0.6386746 -2.0206358 -0.9325687 -1.5687728 -0.33396977 -0.41398835 -0.18175882 -0.14768465 -0.18137756 0.026607022 -2.295949 1.8837142 0.45573315 3.4279323 0.29897693 -0.06688731 -1.3310331 -0.86203736 2.1077623 -1.5328766 -0.95366144 -2.857454 -0.08559245 -2.0867147 -4.005062 0.13457263 -3.7106726 0.19155407 0.94753456 0.4136463 0.8979324 2.0732841 0.54848146 -1.9147356 -0.09987448 3.3253102 1.7846994 -1.05903 2.198738 4.06731 0.9662645 -0.5453981 -4.3657627 -1.4840446 -2.2207184 3.913328 1.5196217 -0.6571091 1.9184426 0.04386325 2.3497295 1.9790192 0.42524236 1.448742 1.7694858 -0.24582678 0.8613495 -1.3737062 1.2871995 -0.1145132 0.45270455 1.8346679	Trans-anol is a phenylpropanoid that is phenol substituted at position 4 by a prop-1-enyl group (the trans-isomer) It is a phenylpropanoid and a member of phenols. It derives from a phenol.
131708313	8.983708 7.8760514 0.98203665 -10.713465 -4.1353326 -4.775459 -9.378381 5.001636 -8.941725 9.458037 17.329346 -11.164622 7.843237 6.1588197 2.7184405 -8.186202 8.053006 3.6266708 -14.493608 1.0872687 -3.148522 -8.004911 -3.0608277 -13.316791 -8.112172 4.749688 5.5278764 20.261847 -6.7413974 -11.001544 0.16012825 -1.8188024 -2.4606571 6.779776 15.463937 6.5579014 -0.011772543 9.637804 -0.48417342 5.2702913 -0.71068037 -4.7452636 5.1235747 -7.226507 -7.0130134 2.323548 -1.2667123 -0.3420674 -1.1795939 3.3016777 11.7414 0.71714944 3.6038578 6.919723 2.96927 -2.3832202 -1.4654856 0.96698 0.44655886 -3.157588 2.9943025 -8.279669 -2.3528666 15.617649 1.715066 2.9105287 1.2695117 1.0015963 7.0000772 -6.8147683 4.248828 -1.370897 -12.442498 1.7918384 -3.0285368 -2.017145 -6.973287 12.019412 6.6227493 4.8977294 -8.544547 -2.1372902 -0.7384178 12.28338 2.5025377 -1.7453127 -2.1780078 -3.0942607 16.736082 -7.9490523 2.7038991 4.026392 7.3294783 2.378917 -0.29478198 2.3196507 2.6854863 -0.31687972 0.73228276 5.201386 7.3308625 -5.4719076 -8.050674 -1.1414542 -7.258819 8.159015 -1.1928295 -4.1281705 3.5084603 9.417079 -5.8289943 7.288197 -12.616295 -7.467749 2.5195072 -4.7960663 -4.0142713 5.955535 7.558573 15.340887 12.432519 1.7292151 2.3952496 -1.0237257 8.061409 -20.885628 11.866126 9.955545 0.3699426 10.94881 9.006452 -5.9600997 -12.3873825 6.129833 10.6833725 -0.90031743 3.2529914 2.4095325 19.628204 8.9649725 -6.645476 1.4196808 -0.67413443 7.1155562 10.183744 -24.42096 -9.670792 11.781423 -8.875695 -1.3953451 -4.202718 -0.93769294 -12.647868 6.026285 1.5939136 -2.3360653 2.9803 13.2593 17.877708 -6.4212556 -12.441812 6.6808147 -5.431005 -9.409346 5.005195 2.285657 6.381328 14.584955 -7.329572 3.966786 3.773773 14.651089 -2.7632694 5.189146 -6.237224 -0.9891267 12.025718 8.234411 -10.236145 -8.141366 2.559879 0.6418908 -11.06164 -0.42234454 6.251184 2.299924 -9.026831 3.0384758 0.12248531 6.0679345 5.4192266 14.949144 3.2594974 -4.320724 4.756934 3.4067888 8.736467 0.2823605 7.264064 5.321088 -0.6714793 1.0000772 3.746112 6.9077864 -0.7905613 -5.3445663 4.590697 -4.347022 4.0696836 0.24457188 -4.7524185 2.3665845 6.861043 -9.321285 5.5287175 -2.9318447 -2.2833526 -5.9463763 7.5200405 0.38832992 1.2965153 7.5556526 -10.630608 3.8701575 -16.20144 4.028386 -3.1221895 0.8724548 -3.2884684 7.8734636 0.21315138 4.787325 -2.0333083 -9.159727 1.8541151 -0.8444574 6.8138857 -4.2875056 -6.1627936 -7.8270845 -4.079947 -1.3605158 0.037470967 -3.7597926 -1.5804722 5.6526256 1.2684677 1.8560406 -6.2158227 7.3943267 4.823511 1.7956901 -0.20489615 0.3907417 0.9691467 -2.945682 8.716408 -5.9254675 -4.755712 -7.5506787 -1.5941287 -6.918394 -7.2035584 -4.1980104 -1.1446676 3.5850432 4.9231863 -2.6826894 8.548088 -2.8943439 -5.431236 -5.790562 2.7508624 7.965169 -2.4162974 8.282013 -3.6078131 2.3949604 6.350615 -4.92706 -14.306013 5.267338 -5.702947 -1.1897315 6.4725957 3.2483845 -1.1753976 -0.54469943 9.584776 10.149188 9.048815 4.5770025 7.4046745 3.1551137 -0.003322497 -10.133248 4.034773 1.4795169 3.6398606 7.0636888	9-cis-retinyl tetradecanoate is a retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 9-cis-retinol. It is a tetradecanoate ester and a retinyl ester. It derives from a 9-cis-retinol.
70697822	-5.6303515 5.631378 -4.764792 -3.9955432 -1.7093819 -10.958141 -7.1095743 2.2919247 -0.7177642 4.6496058 8.0574045 -9.6582365 -0.9092742 9.805896 4.1280985 -1.0821015 5.6310625 -0.51239544 -17.844818 7.93911 -7.1436806 -9.590793 -5.0467515 -7.718796 -4.373464 -2.1369648 -0.56688166 14.541346 -1.032487 -6.7356863 4.539941 -6.576498 2.7404938 7.2779093 7.095789 5.1772623 0.66395 4.259598 -0.8815951 0.9560021 -5.4022403 5.804619 0.8820898 -5.2474523 -4.129603 -10.743338 8.16662 -3.389187 1.017319 10.576057 11.32468 -1.6544186 7.083037 5.5473704 2.1394567 0.18084267 -3.7845368 -1.3619671 -5.958078 -1.3189325 -1.4668083 -5.0481386 -1.1116508 8.753328 -3.6924622 1.3884785 6.249304 4.289942 2.3100755 2.3122692 -2.4957106 2.503736 -8.886184 1.2335441 -1.9981804 -3.3735907 -13.010247 14.06767 6.4145703 10.862448 -4.4988995 -4.766768 1.4994824 4.24457 0.6475207 -4.851481 1.6908249 -4.9166827 15.566218 -5.6214824 -4.5452 -4.561197 -1.1174402 2.6460571 -4.4833403 2.8771958 2.3683164 2.1751206 -4.3744493 -3.7828012 0.97980773 -7.8556666 -11.371929 -4.9645 8.330883 2.5812078 -1.1742262 -8.449953 -0.5824711 5.421148 -5.5747037 -5.05998 -7.81244 -2.583553 10.567941 -5.6675205 2.6279924 4.0824857 5.3225713 6.491621 3.6903493 -0.090428345 -7.6021724 -3.0335886 11.584796 -14.245611 15.768347 8.931504 -3.5623703 4.723084 7.920125 2.269474 -14.132588 8.949256 13.560382 5.0527773 0.56771564 -4.1691365 8.347571 10.322087 -2.536619 -2.3758276 -4.125994 6.6144686 13.072832 -10.471658 -2.5663269 6.248812 -11.471078 -1.1654066 8.940891 -3.7362266 -18.189827 4.8624673 -0.9576482 -1.4910451 10.990369 1.6120129 7.1780114 -11.236724 -10.494914 0.43475366 -7.041778 -4.212648 6.0316696 -6.009443 20.956215 9.801956 -9.1952915 -6.906727 1.263282 4.552431 9.53077 0.89713115 -0.5814917 -6.9472833 5.8645463 7.170698 -8.288532 -1.4615896 4.4516563 -0.41315 -9.837735 -1.2846252 5.3792863 -1.8075796 -5.8035526 4.5478992 1.1916966 2.1316643 8.523783 -0.095244154 2.6379604 -1.2792413 -3.9866345 -2.0792115 5.37205 -0.27180603 1.5413921 1.2846087 -1.7419686 -9.159895 3.8712127 12.388337 0.2948993 1.4533423 2.884749 -1.8184903 6.388226 5.3921742 1.6078159 1.3399476 2.2326787 -1.7318454 2.899979 5.8796263 -2.9314744 1.1127982 -1.4244376 -1.9543949 4.2146893 -10.174515 -9.744871 1.3892908 -10.57127 -2.0116844 4.642746 -0.04947658 -2.0078173 -2.3566482 2.9495583 9.140762 0.7422358 -2.2165558 -1.2927191 2.6774635 -0.35941163 -0.37839094 -2.8061054 -3.2692878 -2.076682 -5.7523084 -5.9486785 -0.29587466 4.1173744 -3.7726705 4.0891085 -1.0616064 -7.3660207 -1.8373808 7.368526 7.158728 1.7289073 1.6133198 -6.0499926 2.3304365 4.948087 -9.229842 -0.37716693 -2.8342707 -3.9450324 -6.503267 -6.341047 2.742102 -6.31633 -0.7635219 -2.6608334 4.010501 4.68119 5.160803 3.136143 -6.4804697 3.3352933 8.994495 14.701671 -5.0467076 3.3369563 4.1715784 0.22868183 0.0011219718 -15.069883 -6.5968246 -6.1578574 11.801685 8.902521 -6.015663 1.8654263 -3.007524 8.4721365 -1.6569003 5.638601 -2.5113695 13.294766 -5.25805 1.1201919 -13.561167 0.99478287 -3.2266562 -0.11953564 8.443542	UK-2A is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-4-methoxypyridine-2-yl)carbonyl]amino group at position 3 and an isobutyryloxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has a role as an antifungal agent, an antimicrobial agent and a bacterial metabolite. It is a lactone, an aromatic ether, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide.
5282031	-1.8837397 2.9124734 -3.7745516 1.3555961 -2.3041508 -6.384052 -3.9040046 -0.691567 2.3330812 6.145443 1.3976257 -3.082767 -3.0263007 10.034346 3.068978 -0.10591936 5.455385 -1.3224459 -13.565044 4.4414883 -4.827817 -11.029609 -4.6955175 0.027355693 -3.4576204 1.3571526 -0.9727823 6.9574986 1.0474446 -6.381694 1.8964891 -3.2835479 -0.8044847 5.51977 9.751206 0.29613644 -2.3600478 5.073948 -3.5308156 -1.4750557 -4.164348 4.155461 3.6636803 -3.6403139 -1.6531188 -5.7873874 0.7244909 0.7224888 2.3017726 8.927205 5.8673663 -2.8502543 7.468788 -0.32177213 3.9695125 1.7998325 -2.8943229 1.2353725 -2.7034366 0.0088698715 2.94814 -1.7356936 -1.2171566 6.753796 -2.5308712 -0.9865339 3.8459148 6.581984 1.7176168 -3.8875453 -2.4636316 2.067895 -7.5546136 0.42166144 2.431389 -3.9670649 -5.5258102 7.9983096 1.5568949 4.18387 -3.937494 -0.9191295 2.4581478 4.6650324 2.6637635 -4.1844726 4.802509 -4.866139 7.9861994 -4.735927 -1.0043832 2.0370536 0.405872 0.31099075 -3.1187942 2.8008661 1.1016614 3.7450163 1.3269641 -4.5001907 1.7868029 -5.305684 -6.6739984 0.04154934 6.607276 2.9490685 -0.3334723 -4.2827177 -2.872472 3.4713943 -5.7131205 -1.0861932 -1.4112736 -2.974874 6.4718995 -4.5766993 1.4318296 2.1975927 5.5079727 2.8771935 3.2868004 0.94473815 -4.781337 -1.3585774 6.6402187 -11.10377 11.606902 2.534276 -4.706244 6.5475526 5.4319496 2.516299 -8.384158 6.3154383 11.307485 2.8212082 4.2701125 1.9155372 5.087623 8.949327 -1.7890329 -1.4436727 -2.6095462 2.2259407 6.3481297 -0.32685062 -3.3781412 5.7701135 -7.538467 -0.62607586 2.1649592 -1.1891946 -11.1883 2.7127075 -1.5130012 -3.312512 9.1653185 2.138656 6.191873 -5.8826866 -7.170547 2.2662513 -4.948736 -1.5759574 2.2347472 -1.2794429 10.385771 6.1409597 -8.412729 -2.3164327 3.4570146 8.143083 2.385573 2.256905 -2.5507014 -3.0807135 2.2090247 5.9434133 -0.056784805 2.2230215 -2.804277 2.5257127 -5.2803693 -1.454513 1.8309431 -5.541232 -3.8056328 2.0932949 2.1446128 0.6239798 3.2893271 3.3526785 1.2502995 1.6055897 2.1396956 0.3505733 3.242729 0.856145 0.788521 4.4268117 1.2097287 -3.694171 2.204 7.5261693 1.4881408 2.3507774 -0.031029731 -2.873998 0.5688257 2.0348804 2.4619823 0.41605976 1.1462028 -3.5015745 -0.2497229 3.4312506 0.717898 0.24571157 -2.5958652 -4.4861603 -0.11497695 -5.074911 -1.5160518 2.045466 -3.8161366 -5.350934 -4.2605324 -0.5412906 0.33089107 -0.73533875 2.8535857 1.1341349 3.6798804 -1.5976424 -1.6614414 0.20910615 4.9034867 -1.3335534 -4.0936937 -5.8106747 -4.402651 -2.5765285 -3.2987208 1.1944511 0.58582073 -1.1697694 1.9806495 -0.72879976 -2.4599223 -6.85301 5.5983343 2.750287 -3.3182015 5.019971 2.897005 3.224675 4.753976 -4.9941754 -2.5762892 0.45551723 -5.452256 -0.4518199 -5.9203677 -1.4820267 -4.5878186 -0.4223793 2.16862 -2.3400464 4.111314 2.30755 0.69241905 -4.0734696 -0.43148175 -0.6736256 4.279566 -0.26756305 0.34969383 -0.6280148 1.9967434 -1.1630089 -7.18671 -1.6680579 0.7016081 6.080433 3.133943 -4.7040396 -5.044668 -1.2206287 6.674875 2.9266214 -2.2016368 -3.7659023 10.133001 -0.8764179 -1.4965754 -8.417952 2.5156271 -3.7611747 -2.564665 5.5629873	10-deoxymethynolide is a macrolide that consists of oxacyclododec-9-ene-2,8-dione bearing four methyl substituents at positions 3, 5, 7 and 11 as well as a hydroxy group at position 4 and an ethyl substituent at position 12. The aglycone of the macrolide antibiotic 10-deoxymethymycin. It has a role as a metabolite.
25201876	-2.8447475 2.9601653 -0.2703224 -1.246788 -0.4800054 -6.3426714 -8.22655 -2.7551913 -1.7446264 1.8610303 9.752987 -8.95729 1.9779282 15.345719 7.798799 1.9718903 5.7287774 1.6754713 -9.249422 7.735574 -2.3501773 -1.3683807 0.011785239 -8.137453 -0.45771688 0.39399755 -2.747252 12.829815 -2.7478695 -0.6070101 3.8284998 -2.3316467 4.2691813 4.6751657 1.1826017 2.180069 0.32075098 3.3647978 0.4021827 -3.6067595 -2.1416423 1.9073427 0.46666706 -7.4235635 5.353211 -9.400064 7.815237 -7.3846707 3.430272 5.5674767 6.1797576 -4.458443 4.481777 3.3620386 -0.14271297 2.54434 -4.783749 -1.5345268 -4.0407505 -1.1797035 -5.589653 -2.2789023 -6.2899427 7.4448757 2.6411757 -4.8399796 -0.31030044 -0.9632205 0.79323894 3.5673115 0.9689666 0.19768336 -0.79326236 1.3265712 -0.5398912 -3.5055258 -8.706816 12.414894 8.971084 8.071708 0.6179791 -3.6261172 -0.9717341 1.5612471 1.4474972 -3.7807813 -2.202239 -6.721494 14.750194 -3.8521283 -1.4598211 -4.9800887 0.24514288 -0.41551638 2.6940124 3.1746058 1.1418649 1.636714 -2.1406808 -0.876014 0.9409214 -9.424265 -8.550941 -3.1628103 4.015931 4.8860326 -0.52533984 -9.941678 2.3605099 3.7816067 -4.290131 -2.8751304 -4.593362 -1.0691898 9.313925 -4.3208895 1.6695366 0.38398197 2.8691072 4.4784117 4.6487913 1.4494715 -3.4918256 0.12992013 10.359328 -12.207453 8.198864 4.9478483 -4.031227 4.0524697 2.7924595 1.0064675 -9.970283 1.3830802 9.310212 6.676058 0.20379741 -0.8367602 3.9649103 7.6048203 -7.2565317 -0.3812318 -1.8501767 2.256563 7.4875956 -8.103483 -2.0688257 -0.04193726 -5.953572 4.8119345 5.1769533 -3.1091776 -13.772145 2.4772384 -2.0940828 4.072858 5.9496107 -0.20728394 3.0818944 -6.959924 -5.7869306 0.9253432 -4.0804 -2.783924 7.791192 -3.504227 8.5371 6.634202 -2.751478 -3.0365436 1.2501415 2.7698953 4.9542975 -1.2133669 2.2680724 -2.6331995 2.071073 5.2212796 -7.4409566 1.1626108 4.078446 1.0323393 -6.8325996 -4.830587 6.209985 -4.0700865 -6.3198156 3.9957597 -0.2518182 3.5490148 3.1344714 -2.0301 2.6704643 -0.8222512 -5.0468545 -0.34560037 3.1126294 -3.628675 1.809083 0.23217607 5.267891 -5.6413317 4.9314704 2.9441154 1.2287171 0.64924634 -2.860276 0.41002777 2.386027 4.964796 -3.942853 4.4547043 1.1077348 -2.7751234 4.765404 1.1526018 -1.2169931 3.5195153 -0.50339556 -2.02772 7.644351 -9.504862 -5.7587395 -0.7123795 -6.5801353 -4.020453 7.464787 -2.9140468 0.6320271 -4.034662 4.12095 9.267901 2.0326383 -3.7736492 -0.7818085 2.5403316 -2.4578125 2.0215526 -1.4923456 -0.8070066 0.28284445 -5.707286 -2.7649672 0.07692498 -1.5633459 -2.167451 3.9775162 0.5982427 -3.2154016 1.0514816 -0.62401026 6.7368536 6.8974495 -0.070471205 -3.715254 -0.7173778 1.7938995 -7.593586 1.7733126 -4.884023 -3.4139104 -4.087721 -6.2019787 2.3303795 -8.7508 -1.1575446 -3.4237034 0.9430049 1.7276392 5.8809323 2.2460315 -6.811558 -0.21699174 11.347921 10.941769 -6.970078 3.7384558 5.9239545 0.84693444 -2.5592918 -12.95837 -8.10564 -11.035346 6.8505964 8.032353 -5.7356386 5.546956 -0.9711121 7.278433 -0.2472386 0.7765471 1.7109929 10.328157 -2.7450123 2.8307164 -4.842998 0.09473562 -3.9271808 1.7265314 6.674754	Laudanine(1+) is an organic cation that is the conjugate acid of laudanine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a laudanine.
70678691	-2.588635 5.842544 -1.4730214 -4.778918 1.5361106 -9.000942 -10.341374 3.263323 -2.8603823 3.4273214 11.716722 -10.246979 1.7141296 11.140053 8.242241 -1.5786777 4.788699 0.9502226 -14.68936 8.500015 -7.31531 -3.6216533 -1.4955916 -9.399575 -1.9876226 0.2104572 -1.9566839 13.003888 -3.8014033 -6.833029 1.9323874 -2.36366 5.090112 6.532797 0.881024 5.5016656 2.434561 6.413424 1.6190546 -0.8790784 -4.1129556 5.483619 1.9971702 -7.7686625 1.6572042 -6.438146 10.641127 -6.738016 -0.60390735 5.6714377 10.717342 -2.8866165 5.6217813 5.448119 -0.73600197 -0.47572806 -4.622555 -3.607516 -7.4939504 -0.8754911 -1.7793652 -0.9177485 -3.4225545 6.4452887 -2.402972 -0.48870862 -0.40699214 -1.2216195 0.3952266 4.935861 -0.0404198 1.6673185 -3.5471792 2.2286627 -4.3226266 -0.0886364 -7.831386 11.950592 10.1839 12.905106 1.0271149 -5.650734 1.3236632 2.3170848 -0.98471284 -3.3407753 -0.41244978 -4.2893043 13.787206 -2.2070258 -3.3972714 -8.711821 -1.6833154 2.2034912 3.2135859 2.8346434 1.9806957 -1.6215069 -7.212304 0.2651495 -2.8061914 -7.1887927 -8.484693 -3.611212 4.647964 2.4581325 1.0992265 -12.242267 1.3389966 5.2222075 -4.068109 -4.0547533 -6.734429 -0.78894705 11.847787 -5.1743765 4.3231726 1.6226288 2.7365618 7.88311 5.1586456 -2.020484 -8.287409 -1.7251645 13.35273 -11.912908 10.896335 8.412751 -1.4672707 3.047252 6.445469 1.2286537 -13.08704 4.3276806 11.051832 6.374207 -2.8041513 -7.4399443 4.226474 8.831557 -4.723744 -2.0797622 -0.99152756 6.003366 11.121498 -11.338287 -2.512228 2.7020845 -8.062679 3.7934625 10.410816 -3.112353 -17.074162 3.1957557 -0.36855066 1.5731711 6.885459 0.9269702 3.3332148 -10.718802 -4.0933313 -2.1089466 -7.7694945 -2.97699 8.364573 -6.4445076 13.132143 7.5120215 -6.557726 -5.0923934 0.25606728 -1.9367511 9.023044 -2.6202621 5.6814947 -4.7728977 4.0446053 1.1612155 -7.889087 0.08247286 7.550475 0.14291821 -6.690304 -2.371102 7.2579427 -1.0058165 -9.543393 5.369172 -2.5269105 1.9467654 10.3999 -3.5562108 -0.50118876 -3.3899786 -6.393368 -2.855305 4.392472 -2.3999543 -0.107325636 -1.4813881 2.4088552 -9.158413 4.0940437 5.6183 0.013618052 2.7147338 -0.38934153 -0.84345627 8.306199 6.059866 -4.1892357 8.175358 2.057316 1.0766957 8.639601 3.806215 -3.8982012 5.419066 -0.72198707 -1.03808 7.285755 -13.313696 -11.253125 -4.8884435 -9.99649 -1.8778104 10.2981415 -3.3858426 1.8774005 -2.5316963 0.61262614 13.95699 1.7417316 -5.5005608 -2.641143 3.2735739 -1.9490187 1.3435804 1.7892694 -1.1153036 1.9249831 -6.1280355 -4.072892 -0.505 -1.9483702 -3.961677 4.955319 2.2242486 -7.8572407 2.8666914 2.0962496 6.5620546 10.467563 -1.1493518 -8.298895 1.0944332 3.0104353 -8.860209 3.3698714 -9.192531 -2.437536 -3.7578158 -7.8563223 5.047662 -8.783667 -1.1297216 -5.0586843 1.4124687 2.4805458 6.358162 4.1241045 -3.8790462 2.2294736 12.917153 17.769167 -8.345101 4.6102643 6.8897257 0.6185212 -1.5486546 -11.422794 -12.734019 -9.849107 9.552942 7.300082 -5.677836 5.4465375 -1.7500156 7.7314816 -2.2681363 4.688463 2.4862475 11.421935 -4.789351 3.1761272 -7.369619 -0.20280147 0.22577064 2.0153584 7.9113493	E-3810(1+) is an organic cation obtained by protonation of the primary amino function of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an E-3810 free base.
161542	-0.75410295 0.86665606 -1.0123243 -2.4177742 0.4205718 -5.230907 -0.6488006 1.838875 -0.5373419 1.5774369 2.9573286 -5.8098845 -1.6028599 1.4501473 1.2354 -2.7595682 -1.744304 -0.4846369 -6.5077815 1.8422824 -5.1516047 -2.550393 -1.1636696 -5.2936893 -1.66099 0.61202276 -0.33575416 5.3908534 -4.181985 -1.6492202 -0.0438227 -1.682195 -1.6603713 4.4632716 3.9478233 3.5064664 -3.236053 6.0397153 -2.8037794 0.7612018 -0.71922636 -2.4687314 0.40626544 0.009922661 -5.6445403 -1.0251955 1.2891442 0.13652873 -0.13304102 5.854289 2.7692413 1.7367625 3.796689 2.9293034 0.81443566 -0.8363163 -1.0712323 0.42786998 -0.61695707 -3.2233098 -0.32305586 -4.791759 1.1964327 4.958651 -0.9642889 0.9494555 1.5159045 0.024613649 1.2970285 -0.52790993 0.77921516 -0.1304 -2.3328304 1.244426 -1.8912259 -1.6709174 -3.591538 5.3171034 2.3229992 3.740178 -1.4838308 -0.68596923 -1.0378242 3.3510084 0.78206635 -1.6966962 -0.5300679 1.650183 7.058725 -2.0781195 -0.26359275 1.2741199 -0.15274802 0.018727748 -0.03728631 0.6045759 2.623688 -0.9295337 0.61186856 3.9736452 -0.118049964 2.0037582 -3.3706677 0.87615454 -2.0306697 1.7925727 -1.4632671 -0.5951812 1.1410327 3.7916343 -6.045606 0.8286766 -2.5773773 -1.2069542 1.088454 -0.15094467 0.45765623 2.9890022 0.73579973 6.8592052 5.313353 2.4834492 -4.1138253 -1.5659709 1.9306651 -6.332287 5.9559674 3.4940536 -0.634024 2.3486557 6.004478 -3.9230332 -2.4382648 3.5471354 2.0643039 -0.9041172 3.4393022 0.71415067 6.18749 0.7078949 -5.019929 0.2556341 -0.91401106 1.178325 6.7197595 -5.908244 -3.6377642 5.1032405 -3.1365936 -0.20470738 2.1436682 -2.4305308 -1.0481024 0.6864503 -1.2200315 1.155142 2.3802924 3.134311 5.9144225 -0.030718137 -3.3819723 0.624048 -3.9517713 -1.7185756 2.2679183 -0.2297133 4.1270375 3.0967348 -3.288558 1.0656976 3.3334637 5.476255 0.62072676 0.14747918 -1.9479429 -1.0439408 6.772486 5.0210958 -5.455554 -6.6134143 -0.020472594 3.4782634 -2.393611 0.88198936 3.4280298 3.4586792 -0.5068668 1.3339636 2.380577 4.444968 2.7099586 6.4014344 0.4782786 0.6295389 -0.054285124 -1.7162628 2.3244507 3.2552285 1.4057989 0.45192644 -3.6017156 -2.3414857 3.578162 4.1899242 1.3768153 -1.2045307 0.113325864 0.20294082 0.4697343 2.2854545 -2.6298923 -2.096825 -0.9722271 -3.1908102 0.008593634 0.82048583 -1.6946977 -0.87768257 1.3630364 -1.452447 -3.0838404 1.0701826 -3.7332296 1.9353498 -6.41172 -1.3787696 -2.1148262 2.445786 -1.6024513 4.018969 0.49762955 3.7240088 -2.0821562 -1.0770884 1.0037372 -0.45119548 5.239305 0.32762635 -4.3109193 -0.72559965 -1.1658272 -0.3230161 1.8145486 -0.7486639 1.0832133 1.8863497 2.5310018 -2.5976806 -2.7111173 0.8239531 1.6717714 0.98477143 0.58783484 1.5119627 -1.239093 -1.2164445 1.7715299 -3.257625 -2.1618817 -0.49245468 1.1511599 -2.2042396 0.47541025 -0.5581491 2.5955677 -1.2168524 0.774506 -0.61732537 1.6731336 0.1953298 -1.2673936 -3.6413388 -0.34311557 2.935072 4.267547 3.421661 -0.14158018 -1.8234876 3.8195162 -2.6087947 -4.3062124 -0.7783028 -1.9819894 1.7833748 6.5790906 -1.2171175 1.1809665 -0.31932735 5.09074 2.8227983 5.435724 -0.5962242 4.69827 -2.6623554 0.08418065 -4.683041 -0.0956839 -0.31987953 3.0459237 2.6119647	7-methyloctyl hydrogen sulfate is an alkyl sulfate that is 7-methyloctyl ester of sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate acid of a 7-methyloctyl sulfate.
14275352	4.259089 9.298278 4.4322615 -11.9188385 0.76222116 -8.603815 -6.8167424 7.3939705 -9.855249 7.048299 12.420424 -11.580702 3.7571123 -4.443115 -2.1824777 -6.417265 1.4864743 10.096807 -16.144318 -0.18550068 -6.349091 -3.774892 1.7945869 -18.895058 -4.6699715 9.900345 1.0394398 15.038884 -9.42793 -9.568314 1.7974726 -9.228386 -3.9702199 8.428611 14.117444 9.638453 -6.6356297 20.86616 -1.8916694 10.946451 -2.5893834 -14.03526 -1.9288381 -5.5114703 -15.858035 0.64420843 -3.5161116 6.44367 -2.6021492 10.861262 12.528387 7.133084 10.035071 8.854974 6.984544 -11.312414 1.8067387 -1.5661553 -0.1452315 -5.435565 -2.6609507 -17.04192 1.0249782 20.57398 7.97525 1.9592452 0.8926139 -2.2056484 8.056776 -5.3167195 0.77885175 -1.8610799 -8.210367 8.297375 -3.986258 1.5916929 -3.8271775 11.669297 3.8647144 3.426843 -10.377845 -1.7364265 1.0149916 12.780177 4.2556257 -0.20980558 4.524634 5.320106 20.176643 -11.667658 4.735311 8.688399 10.126159 -2.0503771 0.02748888 -1.8166808 3.2570693 -0.034835912 8.432073 9.792599 8.594332 5.7867026 -8.595056 -1.8195637 -15.1829 8.148241 2.1794531 1.2064068 5.676808 14.408385 -7.0879636 6.5412574 -14.720966 -4.209888 0.953617 1.005553 -6.174178 8.0579605 10.328545 14.266029 19.664915 4.387965 -6.3253517 -1.2870702 8.743136 -26.218325 13.246087 19.554539 0.54860926 13.094299 18.137506 -11.04366 -7.2489853 7.7477846 13.31013 -4.074097 6.137619 4.6890526 21.890526 2.819276 -10.665239 1.3447849 0.92358327 7.305508 17.832212 -25.662167 -7.5566773 17.63872 -13.885358 1.9886801 3.6261675 0.037972197 -12.986446 4.2951474 -7.3132715 5.460144 8.485041 17.024216 25.521463 -3.2869596 -18.489883 4.576567 -7.921754 -11.732892 12.828762 1.3263124 9.967474 15.690064 -8.830387 12.550582 7.046281 13.979941 -2.4835396 3.3273232 -3.9250813 -0.011350736 22.392235 8.480705 -18.674866 -18.248095 1.853511 2.4203014 -8.182428 2.7202783 11.597623 6.6316 -3.893212 1.2547574 8.335183 13.416784 3.4080157 21.455214 -2.3813367 -1.1223358 0.5880831 2.8639693 5.358636 11.002539 8.393394 3.774027 -9.2366705 -0.4903804 5.629741 5.4754534 3.9985173 -10.898036 1.5002556 -0.9379498 1.0449997 1.690171 -7.971914 -0.16081858 9.383777 -15.443753 1.4209301 -2.14168 -8.156692 -5.662237 15.237988 -5.742837 -5.939377 12.362636 -9.9552145 9.0928 -29.586937 5.4770637 -9.624758 1.0363636 -10.358791 10.4319315 4.164579 3.852228 -7.592543 -9.773368 2.9643507 1.9322164 19.81559 -0.9012116 -9.9418955 -1.639149 -2.2077072 -3.710381 5.3681746 -4.2169127 4.2203965 5.627922 2.3304586 -2.6048145 -6.6084657 14.930832 11.373286 -0.94669145 -2.7967205 1.3969078 4.7401323 -6.4525785 11.941596 -11.147159 -11.269543 -6.9283895 4.249362 -9.814949 -1.391035 -7.2082114 9.246126 0.39505798 2.4794328 -8.95054 12.9550705 -5.84277 -8.396107 -5.7551765 2.2413733 4.576342 1.6563519 20.698101 -6.075492 -6.188917 12.481504 -6.726967 -9.475552 1.6458135 -5.5781465 -2.3483987 14.196843 8.972279 3.2700334 -5.7529078 11.035102 9.802392 13.119835 3.9681523 11.093184 -1.4544376 7.429217 -10.779871 7.8541274 -0.6171731 5.4176846 7.952604	1-myristoyl-2-linoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol that has myristoyl and linoleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a tetradecanoate ester. It derives from a linoleic acid.
6452867	0.710778 6.920878 -2.4850705 -1.8946636 0.1324298 -5.218341 -9.005329 1.8277612 -4.856733 2.764508 4.513272 -4.156908 -1.7219815 8.346737 2.8461719 -0.30501541 4.493039 1.4566922 -4.5252414 4.875678 -4.258355 2.1754572 -3.526812 -4.956732 -0.64476955 -0.96474147 -2.2693224 7.933735 -0.9873048 -2.5519404 1.108231 -1.583618 2.721249 2.8660002 0.7738402 0.7271329 3.8053896 1.649472 -3.007376 -2.1050131 -4.5689664 2.5140252 4.2623415 -1.5341504 -1.5974693 -4.1165547 6.8361297 -5.1191683 -0.22236592 0.9358462 5.163172 -1.993977 2.3869956 -0.23632374 -3.9283314 -0.01295222 -2.829964 -2.5782745 -6.2598023 -0.8961047 0.69874215 -0.4903816 -2.0065463 4.192849 0.36547405 0.862909 -2.217025 1.3113339 -1.3321474 1.4805356 -1.8719267 3.1225579 -0.8751522 0.38241374 0.68093467 -2.626094 -3.3886218 7.9786983 5.6468997 4.9709444 1.384573 -2.4300218 0.42601752 2.2663198 -2.1338453 -4.356698 2.4252872 -5.321895 9.446321 -2.9502785 -0.6754544 -7.1302724 -1.3039055 0.25517842 -2.7381892 3.0991187 -3.2576673 0.068782896 -5.484425 -0.16609329 -1.7638891 -5.385695 -5.1005397 -1.6511647 4.876761 2.4280803 0.13962653 -4.760185 0.754188 1.8481033 -1.2060462 -3.5604556 -2.255123 -2.9320033 9.345994 -5.9694805 1.695446 1.804251 2.0756178 4.5593123 -0.1976795 0.3756911 -3.4801197 1.4166744 8.261592 -7.464463 4.4837375 5.2959895 0.34543616 1.5939586 2.59848 0.44121793 -7.729761 2.9427805 5.7744923 3.7472136 -0.4623339 -4.0260673 -1.2107973 4.2813272 -1.5760751 0.7959524 2.1625297 3.572681 7.612944 -3.1327069 -2.3527198 3.0152824 -6.1868806 2.1003351 7.6293025 -6.28879 -8.338546 1.3638946 -2.6405892 -0.43735078 2.0706234 -0.26376623 1.6102542 -6.8738647 -1.8728701 -1.4125159 -5.987164 -3.0140374 1.2525115 -2.2863064 9.6578865 3.858761 -2.820032 -5.250469 -2.2931705 -1.6098125 6.400599 -0.98938847 2.4643896 -3.6552076 1.4146059 1.7087173 -7.212671 0.7261566 6.1172147 0.75324947 -5.6229086 -1.8389993 4.4672236 0.15290079 -4.136486 1.7734251 -2.6004777 1.1042392 6.9609423 -3.5847054 0.34108877 -1.8970239 -5.126853 -1.8344305 2.9992576 -0.8567267 -0.29037842 1.5959567 4.901183 -7.5975704 1.442051 2.7474062 3.5616395 2.086327 2.0984104 -2.405164 4.204109 4.164971 -0.12856944 4.5300593 0.23640627 0.86798435 3.5550041 1.8980103 0.35080263 0.17035925 -3.721796 -2.928695 5.4058075 -10.270349 -4.3636246 -5.5465307 -5.191829 -1.2474793 4.277087 -2.7915974 0.30032766 -2.3018138 1.9332728 5.8613777 3.4326823 0.33643058 -0.7659553 0.8583301 -4.2469788 1.6713305 -0.4699858 -1.3356136 -1.0389796 -7.4185944 -5.995703 1.3839197 -2.49415 -2.8178935 3.231314 0.45748323 -5.4291506 0.75431275 2.7053838 7.4973335 5.238392 -1.4282422 -3.8195047 1.014628 4.542146 -4.857747 -0.4793022 -5.750309 -3.1895897 -1.508448 -5.6000056 2.2040865 -6.8316975 -3.2329507 -4.0293145 1.1598068 0.5849533 5.874772 1.6619258 -3.4601607 0.8098639 7.2831926 10.2595415 -5.0386953 2.306346 4.0292706 -3.94639 -1.3131826 -9.18475 -5.835595 -5.618686 6.844477 2.589288 -4.06228 2.6332405 -1.8514124 3.5814295 -0.61868817 0.5715222 0.33510545 8.178827 -2.3219616 2.4456546 -5.4694386 0.856637 -1.1339427 -0.9632715 4.360717	(S)-nefopam hydrochloride is a hydrochloride obtained by reaction of (S)-nefopam with one equivalent of hydrochloric acid (the racemic salt is an analgesic drug). It contains a (S)-nefopam(1+). It is an enantiomer of a (R)-nefopam hydrochloride.
5288662	0.8759261 12.217563 3.22744 -5.3951316 -8.1778345 -15.288703 -0.8598877 0.3003405 6.260602 5.6475406 3.6698 -3.6103997 -5.6730695 5.127864 1.2205747 1.8126777 10.095434 -3.388094 -19.918741 12.631561 -5.469553 -16.135456 -11.9850235 -6.4954176 -6.4649076 2.6951885 5.0864115 9.727105 0.13210624 -6.161279 3.8441584 -7.44888 -1.1264855 9.260346 14.816294 2.1078613 -3.6843328 12.0027895 -2.4713051 0.33159435 -10.576023 6.036608 5.9310946 -1.9497274 -4.134609 -1.8792219 -1.9268653 6.210334 -8.102036 14.509147 9.03749 -3.0286376 7.0595794 4.179122 6.1327157 5.367728 -1.3100501 13.80103 -1.829805 -2.0671966 7.057083 -8.145955 1.525137 16.440155 -5.879193 -3.1416652 8.091003 1.4068185 3.705193 -5.817186 0.13744105 4.101849 -10.20644 1.5272664 1.0229592 -2.131307 -10.694752 12.200051 2.6712239 6.4675374 -9.91716 -7.9178166 -2.0342484 4.382114 6.376208 -5.948846 5.410198 3.4459367 11.114363 -1.0895866 0.66337335 -0.63045007 -1.3706263 4.5112967 -1.0467049 4.0131087 6.591963 -1.1673001 -4.429906 -4.0399046 10.366441 -3.5112436 -12.311016 -4.288482 4.1789656 3.4094753 -4.3715944 1.7271334 0.5938967 7.031519 -5.9861145 1.6112136 0.76408625 -1.5248135 13.23386 -7.6194553 -6.919256 4.6026917 9.639492 6.765566 4.1793537 4.278618 -12.279738 -4.2950525 7.8467546 -14.356832 9.196207 11.538741 -9.900072 6.1939735 -0.7212593 4.416066 -17.40235 11.482564 20.650301 -0.3648842 2.271349 -0.87262446 20.625547 10.408477 -6.361778 -0.9833351 2.7187257 6.406291 16.972431 -14.721785 -7.3162127 14.458397 -8.250477 2.4220362 0.29834178 6.9802485 -12.32012 3.705058 5.9139805 6.3628263 16.776035 13.690992 15.526096 -5.1921573 -13.84682 -2.2506776 -7.746653 -1.4827845 0.088496335 -2.926178 22.862513 3.670337 -9.75269 1.8332089 5.4286156 6.78107 7.8062954 -5.905842 -4.2259007 2.8825881 19.35882 13.681124 -4.818548 -0.32772264 -6.403549 -3.0505545 -10.762791 4.985584 6.001561 1.1088617 -0.7021778 -3.1427834 6.617014 0.94306004 10.669943 8.304784 3.6826553 1.8399745 1.6855252 7.9991255 10.216871 2.308697 5.6883593 0.53069305 -1.521875 3.2804265 7.179106 11.3130245 5.287939 -2.5534167 2.9612186 -4.859124 1.8237348 7.0971856 5.561088 0.65574664 -6.878124 -3.5181532 1.5901928 3.1773772 -3.1734533 -3.147893 9.052176 -1.286513 0.91919357 3.499532 -3.6912665 13.63826 -12.698649 -6.002739 -7.5652523 8.240989 -0.8806195 6.232631 2.7002084 3.6254258 2.7787757 -2.5547304 2.771195 -1.9996338 8.471506 2.7821488 -14.310748 -11.968385 0.726717 -1.1874816 -1.8898692 -1.6453878 8.396181 -2.049202 -2.060184 -3.5005496 -4.8299565 -0.20119476 7.4288964 4.28993 -4.295206 4.682648 6.05118 4.1291146 4.165705 -12.699656 -3.120753 2.323603 -7.3930836 -6.1653094 2.6843786 -1.2435709 1.401104 -3.7640378 8.395265 1.6378341 8.938249 -5.2335505 0.18698183 3.812564 -3.1494296 2.8644528 13.483877 12.695457 -1.6647379 -2.7391584 2.7352781 2.5372024 -3.8683243 -0.09802483 -0.4698755 1.2887696 7.514793 -7.296528 -8.306601 -2.0729845 10.2083845 1.2059913 7.875607 -10.823785 20.839188 -2.0879571 -0.16345365 -16.617882 -2.5212228 -6.247064 9.531558 8.549106	Alpha-Kdo-(2->4)-alpha-Kdo-OAll is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->4)-linkage with an O-allyl group at the anomeric centre. It has a role as an antigen.
54707177	-1.343379 8.973154 -7.7319765 -7.965323 -3.216524 -11.496803 -3.9563458 6.3608885 -2.22511 7.113007 10.207314 -14.736003 0.063903615 8.546681 4.780037 -4.2461886 8.690859 -1.0947033 -23.296824 6.320554 -5.1698236 -16.324915 -6.8549314 -7.8733006 -1.9723561 2.212497 2.5619383 12.475068 -3.3124375 -13.941311 0.50808525 -4.159246 0.43171662 11.664366 8.454948 6.6141195 -5.05391 11.748103 -2.4169383 3.7825637 -7.2837486 0.98694056 3.6478527 -10.498384 -5.9890747 -0.78584135 3.537433 -2.2193289 -2.7720256 10.507908 9.8952265 -3.2095098 5.2594085 5.708612 2.097939 4.666721 -5.2557626 -0.6499644 -3.743787 -3.9931922 -0.4801205 -5.0735073 -0.2380039 13.589181 -6.9568095 0.9462936 7.178311 7.8154783 -4.6449823 5.135178 1.1014155 0.91241634 -10.661218 2.849027 -1.2474174 -5.7134824 -6.6175222 11.115084 9.933661 14.843045 -5.8521767 -6.5895457 -2.8822205 9.515001 3.1772687 -5.68256 3.4082572 -1.4335414 14.381595 -6.947934 0.4886437 0.10715082 -2.845617 1.2916918 -3.1637743 5.1024714 1.8084223 -0.0011048466 -4.8460827 1.4721301 4.621593 -9.158801 -14.152165 -1.4802393 7.7811694 2.5456924 -1.358017 -4.6940527 -4.2840967 3.5690587 -10.181068 -0.55948985 -5.214917 -4.1986065 11.84825 -4.4370365 4.0675607 1.0130246 1.7024143 14.443033 4.7091017 0.93887097 -11.358791 -0.46413678 7.8503923 -13.700045 11.437138 9.054188 -4.779666 7.136084 12.597044 -0.8946146 -14.304551 4.878685 17.954548 3.9867673 2.1516302 -1.6320617 15.045072 9.759149 -6.3602304 -2.6388664 -3.5775778 5.6344275 12.39787 -10.954961 -8.135627 7.7854505 -11.965498 -0.48324886 9.665997 -3.9048975 -20.143457 6.530974 -3.8279803 -0.49023038 14.645314 5.5461397 2.9481115 -9.421754 -7.8385515 2.1917977 -7.4310613 -5.610298 5.244217 -7.875138 21.970598 10.313713 -9.568039 -6.102983 -1.1310368 6.6105013 7.990136 -0.6565489 -2.1254325 -4.0258856 12.164972 7.082408 -11.079173 -1.7204773 2.9036527 -3.8074834 -15.286475 -3.0843105 6.279883 -0.5599188 -9.550572 6.8087997 2.1627235 2.858416 8.937904 8.166875 2.0746422 -1.9165236 -4.464563 0.54708135 10.481194 0.04518497 2.0396268 1.604513 -1.7673776 -12.384303 3.7474349 9.051847 2.9777904 -1.5171889 5.8356037 -1.1273086 7.841153 6.080354 1.0072069 8.862003 1.7633353 -6.9905543 7.518112 1.853929 -3.639202 5.3579574 2.5858114 0.8424044 0.24764115 -6.6428 -5.736929 4.6331673 -12.09548 -4.3840866 1.2668159 -2.3570974 -1.0435587 0.21092819 4.7563405 7.8205566 -1.62188 -3.798263 -2.069805 3.315634 0.20882268 -2.123902 -0.9294787 -7.6685963 -1.5079172 -4.226683 -7.1886544 1.2907479 -1.4802494 -6.5732055 1.3551623 0.4604052 -3.3195174 -0.8788832 10.324279 4.2304525 -2.036835 7.6334066 -3.7286081 2.1297343 8.195961 -8.789456 4.1837296 -3.2294476 -0.59382343 -11.220747 -6.264584 0.40478724 -3.1792662 0.6094793 7.6548867 2.6454003 6.9919586 -0.3928424 1.2849216 -4.070255 1.10324 15.925036 11.255438 -2.1297615 0.12746753 7.7023015 1.0757003 -6.6926765 -17.159575 -9.1602745 -2.9777763 7.152616 8.842041 -8.665223 -0.48099416 2.4595082 13.512035 3.225402 6.8866835 -4.291151 15.173423 0.14747678 -1.7606757 -15.305543 9.65196 0.61455315 9.728595 9.9784775	Lymecycline is a tetracycline-based broad-spectrum antibiotic. It is approximately 5000 times more soluble than tetracycline base and is unique amongst tetracyclines in that it is absorbed by the "active transport" process across the intestinal wall. It has a role as a protein synthesis inhibitor, an antiprotozoal drug, an antibacterial drug and an antimicrobial agent. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone.
132472327	-2.3489563 7.3406744 0.6938031 -3.5158372 0.7321997 -16.5505 -6.2503014 3.7421925 3.9602077 3.0589406 5.6727905 -10.286606 -4.607502 12.536667 7.485586 -3.0038095 6.2330914 -3.4830298 -20.296043 8.359576 -6.8205504 -11.342089 -5.1555166 -8.338725 -2.5440497 0.60206664 -0.62892 8.355992 -2.2078815 -5.6583285 -0.33336085 -0.07501437 5.7598286 5.5727463 7.8206363 3.8621752 -1.8486205 5.9734344 1.6555938 -0.7011828 -5.9052234 2.6533525 -0.93712056 -6.0797205 1.9914298 -1.7331437 7.3764243 -1.0069704 -0.28480598 13.141669 9.149653 -1.213868 6.718245 4.0694876 4.161361 1.1118056 -6.991604 -2.7039618 -5.1007743 -0.5374108 -0.7225028 -4.3335524 -2.9392695 0.92081296 -3.0725298 1.2567201 2.329868 3.7670462 -2.5586047 0.76261026 2.379713 1.6673594 -3.2613401 2.7465694 -2.4550865 -6.6834946 -12.456347 13.952293 6.8021083 7.7635155 -0.74597883 -8.179358 -1.1554763 0.27605784 2.2529004 -0.94079655 4.103498 -0.2725674 10.969207 -6.178745 -2.0839143 -7.5849566 -1.7975599 -0.14004532 1.4769169 -2.1362572 4.990229 1.7544668 -5.229708 -0.16905601 0.6953405 -7.184861 -11.933811 -2.179413 10.020518 2.951668 0.55944735 -3.957613 3.3899572 0.49879828 -6.541489 0.7562947 -0.23424304 -2.536687 13.932914 -8.243159 -0.39481366 0.23875147 7.3118405 10.370534 8.188768 0.22352144 -9.923841 -3.9102747 9.732135 -13.688164 10.197265 9.059375 -7.8590603 4.0313487 2.9435813 3.1114085 -10.286101 6.629831 18.064812 7.745563 1.073986 -7.0084224 7.696384 12.658146 -5.928671 -1.5105139 -0.28657365 6.6927004 18.907932 -8.516673 -4.240583 6.796047 -10.423276 1.4707062 13.773546 -2.2255871 -16.779392 2.7809486 -3.6057427 3.6819267 12.330973 4.2748528 7.5199246 -9.910685 -8.4284935 0.776615 -4.9989896 -3.6277382 11.752974 -3.8786616 21.328962 6.0372987 -6.108408 -3.8144348 2.927964 4.9936604 9.773122 -4.5163827 0.4068113 -1.5645227 8.821317 4.871425 -4.239204 2.7184608 0.30096567 -0.6496515 -12.876674 -3.621956 2.891928 -3.1459813 -3.8313017 -0.032684356 -0.40004528 -0.35321602 8.536733 -0.1579041 1.1428478 4.1189494 -7.1487722 0.50492465 4.7685065 -0.9565035 -2.0150843 -1.2681367 1.3455276 -9.671896 3.376555 8.308681 1.9206591 0.6047536 -2.735601 -1.737011 5.270817 5.540449 -1.3697854 5.783512 -2.4418247 -0.97288716 2.8606837 4.488777 -1.8759955 4.2221866 0.6146731 -6.8997965 0.5317889 -10.095599 -6.3869157 0.25141215 -6.348013 -4.2852993 5.321208 -2.9030836 4.8105607 -4.281465 2.5194297 9.838315 5.027631 -1.3140259 -5.940806 -1.671798 1.6640062 0.9680991 -3.380548 -4.2837324 -1.0853599 -8.094699 -6.2805524 0.31785086 4.77662 -1.9324814 4.840468 -2.3025496 -4.21734 0.94049215 2.6741154 6.5405126 0.80039245 1.589866 -0.9658888 3.180454 3.2801998 -10.766648 -1.4058559 -6.1893373 -3.9270012 -7.3085003 -3.1610644 5.9874606 -7.5298204 -2.1563935 0.76699364 2.0319624 3.1168628 4.5538774 3.917984 -1.328862 0.24555081 10.3955765 17.05186 4.644761 4.4086413 1.7533718 3.9615324 1.6110523 -7.203383 -9.27486 -4.0262823 7.110502 8.375424 -8.611416 0.37018448 -2.4298992 12.549335 3.9514995 1.7496176 0.026442498 14.512148 -2.542118 4.849761 -10.182934 1.9662187 -2.286322 4.716712 6.707909	Genistein 7-O-beta-D-glucoside(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of genistein 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a genistein 7-O-beta-D-glucoside.
20299	5.2992334 4.2587485 1.3720478 -2.8772411 0.7862021 -0.12636572 -5.137707 3.302921 -6.996612 7.215583 6.9666367 -4.951708 2.011852 7.418978 0.8193612 -2.4314587 5.718803 0.8594487 -6.387773 3.4453616 -5.0624228 -0.5494437 -3.720616 -4.9121175 -4.148488 1.9037342 -1.0022714 10.426656 -2.3983145 -6.17943 0.14318402 -1.0250559 -0.92032385 3.8704026 6.0013623 0.6097492 4.062297 5.70776 -0.95548064 1.640066 -6.022659 -1.248297 5.9630013 -1.3797754 -5.591282 -0.45730364 5.925766 -3.4805462 -1.965575 0.96548617 6.5582504 -0.45760477 3.4644885 -0.3807998 -0.06271598 0.59521335 0.21272513 -0.66582274 -4.2360616 -1.8867987 3.439405 -6.247142 0.9133056 8.119786 3.5451066 3.0453274 -2.4940214 -2.411625 1.7110028 -0.61679685 -3.1053002 0.65931463 -2.8434799 2.5116055 1.3702348 0.018322427 -0.4608165 7.4305315 2.5958893 3.0216851 -1.0131035 0.055367958 1.3953134 5.152124 -0.6631925 -3.1594675 5.0934973 -2.881646 11.298194 -1.4468224 0.48075557 -3.3846157 0.2955915 0.8164799 -0.44708794 4.702451 -1.0703547 0.70986056 -1.8524497 2.37732 -0.37181962 -1.4961212 -3.6142738 0.8910458 -1.9089364 3.9343927 -1.1082978 -1.8355554 0.71227986 7.4407 -5.188879 -1.0808662 -3.4989989 -3.0581336 4.8647923 -0.42441148 1.2189517 2.05572 2.9629903 6.418534 3.4237359 0.4193717 -4.173285 0.109754935 5.792749 -10.31925 6.3519254 5.486769 2.7118254 7.1394196 6.605821 -1.8198295 -9.20003 4.6815357 5.0043926 3.1096132 2.5309558 -0.5107955 3.8059397 2.0962918 -4.6139865 3.2244368 3.066602 3.733196 6.5440903 -6.8215313 -3.1919384 6.41514 -5.6896806 4.3800545 2.3892772 -4.863698 -9.058688 3.235066 -2.1404796 -0.26132327 0.44982553 3.4620733 6.9932113 -3.2547 -1.9194404 1.696151 -8.435599 -5.0889335 -0.4077437 -1.5128883 8.603917 6.392221 -1.8704836 -1.1216716 0.7875384 4.3175883 3.0641966 1.6616597 0.6958724 -2.5858119 5.0317135 2.917828 -8.122494 -2.896167 5.2414684 1.9037521 -4.3243732 -1.3649328 5.6582093 0.42470813 -4.2265882 1.8207262 -2.9305913 1.8144331 7.5363827 5.039723 1.3134403 -3.2919827 -0.49935293 1.284943 1.8920575 -0.3551849 0.66640335 3.0154269 2.9304245 -5.561602 3.018308 3.4108963 2.819965 2.07235 0.7341645 -2.0207434 2.9726765 5.413547 -1.238667 2.4080338 1.2093359 -0.45063013 3.133132 2.6447768 -2.9199324 -0.8407903 1.2524194 -0.9445731 3.6532183 -4.5521526 -4.685452 -3.896401 -7.2525706 -2.7381444 -1.3527887 -1.7305076 1.7906908 1.1140957 0.4146227 3.0409293 3.8954387 -1.7836523 0.45751154 2.7405133 2.173968 0.16725144 -1.1707425 -3.1862147 -2.014808 -3.6792529 -1.3551524 0.12902705 -2.7727962 0.72552 3.934144 0.3265791 -5.5524225 1.6216445 2.7386086 8.132752 6.711565 0.83469725 -2.3772323 1.8036965 4.1304092 -4.2912946 -2.9208283 -6.039077 -1.8389192 2.7324817 -6.8341427 -2.4680445 -0.97192967 -2.369595 -0.25075406 -2.813069 5.916761 4.8373747 -0.13172932 -3.350757 1.6482477 5.655648 8.454109 -3.861983 -2.8077002 1.0156252 -0.51521623 -5.4821467 -6.7273726 -6.2918954 -7.362597 2.714563 3.4747384 -2.236248 1.4495995 -5.2034655 3.9394417 3.048752 3.628103 3.9976554 6.430915 -2.4681027 2.9278054 -7.2168884 -0.42928803 3.7939272 0.33463752 4.861755	Tridihexethyl is a tertiary alcohol and a quaternary ammonium ion. It has a role as an anti-ulcer drug, a muscarinic antagonist and an antispasmodic drug.
5281661	-2.6919494 1.9874086 -1.6050225 -2.1545177 0.15779547 -7.104672 -5.075808 2.5744462 1.1552563 0.7742207 7.6834655 -8.511009 -0.4086349 11.933652 7.336259 -0.5240443 6.188358 -0.14786175 -11.929815 4.821884 -3.5826492 -5.8160906 0.8133533 -5.1243014 2.260283 -1.3771713 -0.89249706 7.78356 -2.7741416 -2.107155 -0.036899447 -0.7952297 4.669091 3.4863048 1.346864 3.4205117 0.27690253 2.1312501 1.9188104 -1.7683214 -0.47250423 1.3378614 -2.0028942 -7.6095786 3.378026 -2.2825344 7.6501946 -3.9570458 2.4297266 7.384934 5.771478 -0.67087054 2.5703163 4.1819015 -1.7168096 2.297688 -6.2014885 -4.7666826 -3.433869 -1.8065639 -2.725969 -2.6836638 -2.2635112 1.468894 -0.96335703 -1.5542915 1.2707479 2.8911748 -0.77546555 4.9923525 3.1917608 -2.7483027 -0.6042597 1.5036955 -2.7268353 -4.959319 -7.0902634 10.401154 7.7093606 7.2515473 0.80271953 -4.9460387 -0.2998637 0.0659043 1.1359913 -0.9348302 -1.5162055 -2.7205334 9.258678 -3.966676 -1.1279973 -5.8625994 -0.47632903 0.08112483 2.769754 0.98872936 2.0062008 0.33879948 -3.9899678 0.40158108 -0.85676247 -7.5808454 -7.4983163 -1.2546588 5.1505957 2.1923873 0.2609799 -4.8895354 2.2907143 -2.0666752 -5.0466924 -0.7540931 -2.2817714 0.030227706 7.1297936 -3.8250966 0.64167297 -2.0146494 2.721323 7.085944 4.471953 0.8845857 -5.052904 -2.9590518 7.0234437 -5.9557924 5.165558 4.436066 -5.9928517 2.2859502 2.4706407 1.8554839 -7.0844264 1.2585179 9.8136425 5.5565333 -2.014971 -3.754367 3.0437942 8.310139 -3.3176396 -3.1918716 -2.1118321 5.6903353 9.541553 -5.060576 -0.79990643 0.6101467 -5.5348125 -0.04632868 7.9063582 -2.5348766 -13.566125 2.9668877 -4.369045 2.8162324 5.834652 1.5211786 -0.009391457 -7.401116 -3.1707737 0.818858 -1.2130445 -3.739276 10.076254 -3.7207212 10.80308 5.0194902 -2.8058496 -4.456643 0.53778726 2.9741218 5.5434895 -2.681462 1.0944532 -0.28681156 3.862615 0.67542934 -3.8043387 3.4696882 4.021415 -2.2874327 -8.70554 -3.4077039 3.5098286 -2.9187376 -5.5216184 3.4879582 -0.17513138 1.4576284 4.583096 -1.0850186 0.63456035 0.796247 -6.7802224 -0.8243666 3.1573527 -2.5747905 -2.1233377 -1.9219377 1.4940538 -7.493532 1.885238 3.471435 -1.0252143 -0.68386084 -1.3692852 -2.0280638 4.2439227 2.0555654 -3.2146335 5.1135244 -0.38584545 -0.3610475 3.4251094 1.351319 -0.9752138 5.019764 -1.8990571 -3.9876983 1.8096075 -7.4496684 -4.7417545 -2.0109577 -4.8163238 -1.9636174 7.6681356 -2.6405478 2.4267766 -5.411544 4.477144 8.656422 1.6889879 -1.9138615 -4.408136 -0.5285332 -1.9938401 1.0381821 -0.75193614 -2.9727223 0.95379233 -5.9339733 -4.6982584 -0.46499103 2.377496 -1.4463539 3.4965296 -0.4130407 -2.2663407 1.5391781 0.6447894 4.8628163 3.8739882 0.2394638 -3.66136 -0.9884948 2.1130192 -6.061692 1.9876658 -6.1489997 -0.3332745 -5.8592114 -4.4580264 4.670986 -6.679962 0.4403714 -0.9890793 0.625606 0.99194396 5.1817346 5.07521 -3.479936 -0.44980818 10.216326 8.819335 -1.4696414 4.8062167 4.9169602 2.4727733 -1.6725019 -9.079067 -6.2819886 -5.847261 5.895728 5.3770747 -5.370578 2.8971255 0.045511913 7.4486146 1.9728035 0.40653324 0.7946315 7.341619 -1.6139568 2.121671 -3.940213 2.161328 -2.020015 2.8690822 3.77215	Swertianin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2 and 8 and a methoxy group at position 6. It has been isolated from various species of the genus Swertia and has been found to exhibit antioxidant activities. It has a role as an antioxidant and a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
91857909	-2.7676697 8.924293 4.727679 -0.06839886 0.6453662 -23.819376 2.5308506 -1.4898472 14.825555 4.5777783 -1.8035537 -6.3577285 -12.653319 10.897878 6.424601 -2.2629583 6.9520397 -9.80268 -29.570133 13.2309475 -6.8743896 -17.561594 -12.414343 -5.145935 -11.34792 3.3906262 1.5410644 6.778403 2.5505145 -6.3316274 2.7327185 -1.3801708 3.5005891 10.194464 21.385702 -0.98156345 -6.129726 11.336694 1.9226024 -0.31551486 -14.11853 3.6278975 -2.7851322 1.1824306 -3.0199034 0.20628211 -1.2615417 7.801495 -0.6056697 24.869051 7.634305 -3.5730538 11.66081 -0.28267974 17.729773 1.2511685 -5.379547 11.200255 -4.457633 -1.651506 4.500346 -8.810676 0.4209411 6.6667857 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621626 5.7291193 1.1642959 -8.070497 -18.998228 13.876264 -1.4168136 2.7526484 -9.8471775 -8.098569 -5.662954 3.1431715 5.575374 -1.7790229 11.053701 2.2501843 8.143002 -4.4674654 -1.2498723 -1.3259257 -1.0202206 2.2167058 -1.3435912 -6.009223 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690907 -15.67568 -0.009830318 12.539876 5.804917 -0.35735857 2.8706613 1.8010124 3.9824848 -8.510967 7.849776 6.359207 -3.129956 17.194715 -11.685909 -4.972696 5.4839735 12.363859 8.860177 11.313978 3.8626952 -13.79289 -4.4667645 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.93461114 4.1060457 -13.205128 17.996773 25.475788 5.8183584 6.91315 -4.150454 16.19768 16.069405 -10.216077 0.36928415 4.982234 3.7721028 25.00434 -6.244418 -9.959959 17.836979 -15.197036 2.8414674 11.312937 4.7747183 -10.966611 4.1883802 -0.89238644 7.1595297 21.604185 10.640278 21.880085 -5.749275 -20.186941 2.348158 -8.891603 -0.26268715 6.38454 -2.47151 33.420555 8.366241 -11.492623 -0.8515074 9.60824 13.641921 8.654389 -2.7280657 -3.7479196 1.8112838 12.680931 13.078491 -2.9099698 -0.79655445 -13.672089 2.506515 -11.8530035 -0.54112333 0.7833086 -5.5562134 4.542305 -9.978342 3.5980017 -1.7908063 7.2377577 6.4749513 2.5941606 8.333599 1.3906658 8.710759 1.6800828 1.0755742 2.2909007 2.3216932 2.475566 -0.87251 6.6466875 15.423354 6.6295047 -0.74061334 -3.9736793 0.9307989 -0.12691484 9.631725 2.8661907 -2.5883932 -9.815219 -4.7480407 -6.842365 9.293839 -1.4172683 1.2834575 5.0245347 -8.380707 -3.0995786 -3.2961931 0.7515594 11.088756 -4.177048 -12.4193945 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.9515665 4.4055433 3.213666 -4.0082607 0.6980284 13.389868 -0.7427129 -15.791159 -7.2667303 -5.493869 -2.839962 -2.1106532 -1.2566276 10.519647 3.6748147 1.8503069 -8.261327 -2.4552398 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128888 10.597988 -0.22893682 -17.344364 -8.135872 5.610282 -10.033369 -6.27443 3.0227146 -0.46489856 2.0203257 -4.4777117 8.769502 5.0593524 10.813045 -1.0066649 1.2385703 0.2820777 0.30472776 0.3435049 17.867342 16.917974 -1.1651942 -7.872504 7.916541 7.2979765 1.2602175 -4.6192713 2.0765831 0.21800825 11.184883 -10.191344 -7.7313104 -6.05657 14.5208025 4.8039727 3.2838 -6.484616 20.266367 -1.693293 4.509104 -16.371937 -2.149266 -5.132756 8.917708 4.057968	Beta-L-Fucp-(1->4)-[beta-D-Glcp-(1->3)]-D-Galp is a trisaccharide that is D-galactopyranose in which the hydroxy groups at positons 3 and 4 have been converted into the corresponding beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively.
2734580	-0.29115385 5.8059077 -2.6553538 -1.5596255 0.74566054 -7.35717 -5.5641003 2.009873 -3.3572812 2.2549746 4.310682 -3.9386 0.75013536 6.9453335 3.4991443 -1.2637131 3.4249709 1.5219944 -6.962466 3.8051782 -3.0575624 -3.0695148 -1.2074715 -4.4225407 0.4644607 0.19439879 -0.5047165 6.4702406 -1.2519482 -2.5152216 -0.8566186 -1.2981927 3.2599163 2.7176263 0.34913006 2.4780922 2.405082 0.76496583 -1.6759021 -1.9774576 -2.50426 3.1114397 3.211698 -3.7364016 -0.56424415 -4.508363 6.549943 -3.799125 -0.3646241 2.8029594 5.6491423 -0.15572019 2.9315183 2.2285128 -2.6771615 1.1557406 -4.579705 -4.0836015 -3.754705 0.26032093 -0.7264584 0.20593226 -2.7356353 1.6890038 -0.7293272 0.22501057 -0.12280844 1.9654987 -1.6170838 2.5237567 0.8262558 2.412171 0.074454665 0.6437847 0.45843202 -2.8483355 -5.206467 7.329362 5.5483994 5.1486964 2.3909986 -3.1656785 1.4366347 -0.10636916 -1.4696096 -2.0028856 0.7249831 -4.9565177 7.2641883 -2.9179015 -0.27568397 -6.239662 -1.441128 0.83015597 -0.11909799 1.2809749 -0.17466208 0.39772004 -5.168874 -0.6739355 -2.083919 -5.865526 -5.622058 -2.1039019 5.4396024 2.4694712 -0.9109716 -4.5088105 1.772957 -0.021289557 -2.5221412 -3.6037426 -2.5425577 -2.024216 6.7868104 -4.4247065 2.5072944 -0.85538256 1.6290663 5.3891387 1.8352861 -0.23642845 -4.146336 -1.3980366 8.587337 -6.5918083 4.183766 4.487967 -1.0083361 1.7485198 3.3563192 0.8459342 -6.437393 0.754617 7.8916726 4.201833 -1.2866602 -3.6164722 -0.2970591 6.1842427 -1.4887384 -0.37094522 -0.1023438 4.79255 7.9417396 -4.5751133 -1.5437902 0.4013653 -5.824091 1.4779823 8.184111 -4.5963016 -11.105544 2.2407057 -1.6599891 -0.6607303 3.7107072 -0.85508966 -0.8845123 -8.1371565 -1.510401 0.21287544 -2.6257515 -2.6048524 4.0364237 -1.2195712 9.304398 3.215821 -2.9694002 -5.60535 -1.8250728 0.013384417 5.666492 -1.4117808 1.8528146 -3.161151 2.7150123 0.39792746 -3.9203303 3.20154 5.101006 -0.44534546 -7.5957847 -2.4008858 2.984186 -0.052801713 -5.0123363 1.4091077 -1.1894846 0.17866124 4.013341 -2.284475 0.5066343 -0.9406103 -5.947288 -1.8942695 4.96445 -1.138795 -1.2424752 0.15369356 2.223901 -9.200951 1.9289006 3.68949 1.9879662 1.0770645 -0.57308966 -2.8607988 5.0580196 1.6999499 -0.101437226 5.608355 1.1914002 -1.1726805 3.8593156 1.5990132 -0.69468826 1.659607 -1.403338 -3.2418873 3.1563795 -8.438142 -4.722425 -2.400695 -5.0829854 -0.9940413 4.9530363 -2.151651 0.85510534 -2.5961215 3.2592142 6.7763667 4.5309954 -0.8616293 -2.9557443 -0.91848034 -3.2406466 0.75244963 0.69435227 -3.3729806 -0.81172323 -6.392346 -5.8743834 0.5174129 -0.094586685 -2.8081174 2.5461936 -0.32959315 -3.1843262 0.51857626 2.3316374 7.0577316 2.2237134 -0.39463162 -3.176174 0.18462583 4.2704744 -4.347821 -0.45710906 -4.881066 -2.1945996 -3.0795054 -5.188654 2.5477166 -7.2124715 -1.475009 -1.0776417 0.64056706 0.49475124 4.2620444 2.5035686 -2.295492 0.862911 7.9763455 7.862167 -2.735557 3.5221405 4.469602 0.09482224 -0.3991055 -8.859046 -6.5157766 -4.599817 7.228098 3.6065454 -4.1681294 1.8256243 -1.0836478 7.198685 0.9202485 0.0026863068 0.65284485 6.6009636 -1.1508107 1.4424582 -5.0705633 3.0079293 -2.2902956 0.63014495 4.99735	6-hydroxyflavanone is a monohydroxyflavanone that is flavanone substituted by a hydroxy group at position 6. It has a role as a fungal xenobiotic metabolite.
29986894	7.2146387 5.0134983 0.7165944 -6.415713 -6.4921784 -3.822232 -7.125135 0.9146759 -5.5200024 7.220498 14.537379 -6.3030987 5.9990005 7.541793 3.9074957 -5.819562 8.063483 -1.0532603 -8.299005 2.9628606 -1.4648619 -7.132047 -4.436147 -6.15067 -7.2338915 1.4116876 6.4744205 15.630384 -2.5888712 -8.665359 -1.4296548 0.3343677 -1.5778954 4.360801 11.699121 3.4827971 3.1208851 0.97815794 1.3290188 2.2586777 -0.032907143 0.66724175 5.4664483 -4.82439 -0.22264206 3.744795 0.42687774 -3.3534317 -1.0474758 -1.7869226 8.05972 -1.4429836 -0.18174541 3.3827083 0.17094074 2.9568467 -2.0259867 2.6888742 0.0856711 -1.7293859 4.7712803 -0.8503503 -2.9255552 6.9137254 -2.4361498 2.4805014 2.4451683 2.9362185 4.055124 -6.9998245 5.4146175 0.48116934 -9.903057 -3.4570365 -2.5995984 -3.300452 -6.7517886 7.805562 5.8256216 5.1558537 -4.01481 -2.4439394 -1.3793707 8.0313 1.6202116 -2.548219 -6.010374 -4.8386116 7.9580626 -3.040488 0.48613614 -0.47350627 2.8669996 3.2959757 -2.0013824 3.3031652 0.9802803 -0.36004654 -4.6222324 0.20570445 4.6517496 -8.932942 -4.7798405 -1.0123442 -1.2169781 4.37229 -3.1319642 -4.880402 1.5586008 3.2408412 -2.9859211 3.3069732 -7.7246165 -6.707804 3.1329238 -4.59101 -2.6557364 3.6160765 4.1433635 9.361786 5.4320183 -1.1085181 6.058353 -1.1078911 5.634139 -11.106753 8.095565 3.6712914 -1.7147737 5.9513516 1.3105992 -1.3088849 -10.6071005 3.2954285 5.8603683 0.7562261 0.6273318 -1.190507 11.824948 8.713602 -1.0587783 0.5304169 -0.0892186 5.231112 3.754951 -14.276533 -6.5006976 5.4742527 -1.6601417 -3.5011048 -6.6134276 -1.0356213 -7.979445 3.233175 5.5014467 -5.1105604 -1.382964 5.0787396 7.728126 -5.596618 -5.899593 5.94954 -0.49171895 -4.8345284 0.4244657 0.269714 2.8775852 8.762634 -5.0098844 -0.8115418 -0.2028012 9.0081005 -0.96290076 4.7398143 -4.0125265 -0.5640152 2.9414692 5.181775 -0.9432814 -0.42649677 2.2763681 -0.45731246 -8.648956 -1.0737193 0.16830744 -1.1979651 -8.990803 2.9492998 -2.8010795 0.6880902 5.6567564 6.828038 5.2025924 -3.6148553 4.1117363 3.3656032 8.82113 -4.6790495 3.9321864 3.063138 3.297327 2.4249244 1.529298 5.1519823 -2.1973379 -0.98488617 4.8995633 -4.257682 5.034912 -0.48777992 -1.4366555 2.7251604 3.169264 -2.4695477 6.274796 -2.9589496 1.1460203 -5.2511687 1.0163386 2.857699 4.025695 3.3098633 -7.2906456 0.58509415 -4.3920817 1.9375035 0.9420996 1.0518495 0.43299142 3.5797129 -0.15504229 4.180358 0.9025656 -5.106319 1.6151761 -2.7109182 -1.3733006 -5.187795 -3.7528172 -8.072701 -2.6323304 0.37850824 -3.224829 -1.8900449 -2.7765524 2.8812435 -0.9874262 4.045511 -4.3205843 1.8199421 2.1782193 2.8125463 0.48624045 0.4823103 -0.44157183 -0.55583787 5.4767804 -0.6922262 -0.0739737 -5.3329525 -2.1457326 -3.248938 -6.3516054 -0.5573095 -5.596961 4.1327085 4.984825 1.6498411 4.588214 -1.5408869 -1.8567474 -2.8009915 2.3503969 7.4044933 -2.741801 0.79981345 0.3781905 5.514099 0.04103662 -2.7201002 -10.862053 6.2191057 -2.9591098 -0.064582124 0.7847116 0.053413272 -2.4567952 0.77818877 4.4045167 6.008083 4.892771 2.6870995 2.7550795 1.8506743 -3.316457 -6.1217637 0.040655993 1.950994 2.1714046 3.6088243	11-cis-retinoate is a retinoate that is the conjugate base of 11-cis-retinoic acid, obtaained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-cis-retinoic acid.
236	-0.5342033 1.9574323 -1.7421749 -1.9157174 0.1642032 -4.450964 -0.6062129 1.9171454 -1.5788069 0.9710677 0.95865834 -4.494304 -0.31277162 -1.9767082 -1.8391688 -2.0048015 -0.48017254 -1.064458 -5.178491 2.0200586 -2.3523815 -2.9337616 -0.93401885 -2.347642 -0.62200797 0.9132447 0.5053214 1.0462558 -1.4301324 -3.2780857 0.011536978 -1.3561039 0.78514296 3.0043516 1.5394759 1.2262025 -2.1469982 2.1114936 1.3861258 3.5369196 -2.0714319 0.9949721 -0.9912348 -0.58590984 -4.2943335 0.35677198 -1.0361586 1.3858687 -1.5916296 2.3463817 1.2833229 1.1197685 -0.23338348 1.3403342 0.9702627 0.39516905 0.74250096 -0.39719424 -0.49206388 -2.0985098 0.119884044 -1.835283 2.662533 1.9994601 -3.2619278 2.3100264 2.4342754 2.0846825 -0.68692523 1.3748236 1.4957759 2.2468934 -3.342236 -0.5333055 -1.5475057 -0.7659171 -1.1130499 0.2855543 0.34493747 3.6760895 -2.805275 -2.204998 -2.098277 2.7154217 2.4424062 -1.8537117 -0.44716334 1.8283334 1.2364507 0.5612627 -1.3436568 0.5326331 -1.2324642 2.2812638 -1.1593482 0.78543496 0.35493633 -1.231217 -1.8125577 0.04446125 1.9310161 0.38326764 -1.5138011 -1.5450202 -0.47986317 -1.5588317 -0.10400345 0.26353633 -0.8995536 0.6066285 -0.8794486 -0.993499 -2.349796 0.31679064 1.0466028 -0.8289583 2.5131419 1.6545961 1.1357414 2.175725 0.13396694 -0.2820955 -2.680438 -0.5663295 -0.13672376 -1.2416642 3.4935787 3.421486 -0.28889772 -0.4524288 3.7171462 0.4551579 -1.9238262 2.4029806 2.5393097 -0.6575863 -1.0840307 0.7330651 5.4487443 0.045459267 -0.40516722 -0.8947185 0.032818608 1.8660461 4.3851523 -3.2413673 -1.8803616 2.9826634 -2.1010513 0.56689245 1.2794344 -0.120615184 -2.3270984 0.2609565 0.10447746 1.211265 3.9487326 2.136503 2.3528757 -1.1112087 -3.1098597 -0.20279615 -0.30869073 -2.3119793 0.3994097 -3.2361946 5.115776 1.8369969 -1.3813815 -0.20795873 -1.2919843 1.7737204 2.0276568 0.34792212 0.25003496 -0.91174376 4.8424277 2.593493 -2.6108317 -4.261319 1.8952308 -1.727099 -3.1581724 -0.30195466 2.578676 1.5877444 -1.9642372 -0.53778285 2.611491 1.6760422 4.37632 2.9738762 1.5497332 -1.8490778 -2.121408 1.2768557 1.6189862 1.4285238 1.1282328 -1.1560879 -3.465335 -1.3028194 0.25129145 1.2631973 -0.22039464 -0.6327454 2.0406923 0.87103325 2.219881 1.9621152 0.98792964 0.8260984 0.030725613 -0.037012298 2.016048 0.52496946 -2.2449806 -0.51644707 2.3067064 0.34503764 -0.5351442 1.3694283 -2.2674606 2.0341573 -4.6235504 0.7475034 -2.4616826 -0.11969465 -3.309942 2.2340035 0.09586538 2.2264621 -3.0960646 -1.2622015 0.78383803 1.9619918 2.664388 -0.8048864 -0.15236335 -1.2351812 0.84466386 1.0427929 -0.36979222 0.3595021 -0.08164202 -2.4078782 -0.21134785 -0.08406618 -1.2852081 0.25489765 3.193839 0.74062866 -2.1923885 1.7986984 -0.8633022 1.9796997 2.5922155 -2.7243416 0.97293025 -0.49030504 0.025261909 -3.2826939 0.37671056 -0.3544603 1.5119302 0.56280935 2.21055 1.4904037 2.3665671 -1.31688 -2.2501462 0.7288429 1.9024403 1.8647988 1.8615901 -0.05637782 -0.8249099 -0.8901711 -0.81554496 -1.3832197 -2.2032428 -1.0936899 0.6260605 -0.2548269 2.1864638 -1.4389445 1.09336 0.54462695 0.99838763 -1.8652148 4.3091173 -1.8977783 1.406228 -1.5042897 -0.72230625 -3.390558 0.92561495 0.5787087 1.8040718 2.3737605	Asparagine is an alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group. It has a role as a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid, a dicarboxylic acid monoamide and a polar amino acid. It contains a 2-amino-2-oxoethyl group. It is a conjugate base of an asparaginium. It is a conjugate acid of an asparaginate.
16738693	4.2115135 8.116119 -0.8320324 -4.7200747 -3.4935462 -4.929788 -6.0305443 0.25291318 -3.1418762 4.211828 5.451402 -4.2512074 0.02704642 5.7459693 0.19316041 0.459984 2.9642208 -1.4662743 -7.2731824 7.8251214 -6.0915127 -0.98519343 -4.65426 -4.5160685 -5.4539857 -1.4313298 -0.8495099 10.405423 -0.89587057 -5.2380047 0.48519778 -1.7811632 -2.5381675 4.0226183 7.319465 -0.39310595 -0.044142053 4.715616 -1.0869421 -0.17700458 -5.6071324 2.863472 4.3455434 -0.35704932 -3.3124804 -4.591318 5.628995 -2.4397402 -1.2216994 4.0238333 7.3519993 -2.580951 3.1594877 -1.621082 2.2533135 -0.2120804 -0.14227486 0.6704298 -4.790694 -0.1323393 0.9660386 -3.862735 0.33545148 10.871908 -2.2308455 3.8420677 -0.06736021 0.32670057 0.97883815 -0.2416983 -4.680731 6.3150263 -4.518898 0.4002561 -0.8046755 -2.3770103 -6.650244 8.960041 3.1484208 6.548771 -2.7653186 -0.8139896 0.7779774 5.0982633 -0.81441045 -6.715316 5.132645 -2.4447916 14.048894 -3.0520735 -0.5456196 -5.5809975 -2.6846902 3.1380107 -3.039904 4.0547414 0.1699629 -0.35260177 -3.8653617 -1.5689068 1.5389769 -4.562899 -6.019998 -1.8698615 1.8567023 1.339442 -4.438325 -5.5955997 -3.385745 5.845405 -3.64313 -2.814991 0.053900927 -0.62218904 4.944407 -3.6020803 -0.009450749 3.0082626 2.9700515 3.1859915 0.86143583 0.8256411 -5.1754646 -1.1582011 5.937139 -9.785103 9.132493 6.1661153 -0.29224312 2.9025307 6.282603 0.032380603 -9.488197 5.187208 4.7104115 1.879365 1.2709359 -1.1153805 3.2350695 2.5609696 -4.467952 2.2961645 -0.16433392 1.4750392 8.401217 -5.8412094 -2.9187946 6.4154134 -4.8484745 2.8780384 3.7658374 -3.561968 -8.846798 1.1918998 1.2400887 -0.2419498 3.814156 4.059685 4.571297 -4.81344 -6.1626573 -1.2044251 -6.12319 -3.3267415 -4.429406 -3.5603008 12.953215 4.9198513 -5.2272353 -0.26696292 -0.08795077 1.093751 3.2171385 3.3580792 0.045129225 -2.6044858 4.294432 6.234958 -5.8463583 -2.108073 3.039937 3.4819672 -4.0796423 0.20999491 2.7783253 0.5937663 -4.1197214 1.7560639 0.8331824 2.9724026 7.832032 5.271111 1.146172 -4.093099 -1.0529242 -1.575046 4.6125393 2.3357844 1.0189314 4.190718 2.6537912 -4.1025643 5.3496237 6.750384 4.698054 2.028271 1.8538847 -0.3662938 3.3792758 7.5382733 0.7614916 -0.31353948 -2.4004416 0.07865512 0.67613935 4.6605635 -2.250421 0.21823284 1.1473074 -0.68993515 3.1849928 -6.5955048 -3.1480567 -0.7422652 -7.3411016 -3.2115524 -0.41234183 -0.20284984 -0.10345952 3.0702226 5.8951936 5.8917866 3.1599605 -0.96632403 1.7681525 3.2118442 1.1954999 2.6173146 -1.9644057 -1.6355016 -2.013834 -4.7892776 -1.7314572 0.7404723 -2.1369483 -2.0597475 0.7637215 0.5088595 -5.790318 -2.605476 1.4303209 5.206185 3.4210167 -1.480713 -0.27290896 3.396246 3.608426 -6.140343 0.105880685 0.065175176 -3.3171453 1.1514343 -3.219421 -0.37456167 -3.3825295 -2.5414762 -2.925043 -1.6284479 4.3740873 1.8353682 -0.6506692 -2.7576842 0.7465806 4.804985 11.077025 -4.643709 1.1025503 -2.3737428 -1.4311388 -4.570189 -7.1031795 -6.6091957 -5.329022 4.957492 3.808005 -5.015424 -0.7503371 -3.3964393 3.2706103 0.07044522 2.9532557 -1.1783154 10.4534855 -4.532223 1.3292546 -10.875339 -1.612954 -0.70815194 0.6121565 4.2722516	Ipratropium bromide hydrate is the monohydrate form of ipratropium bromide. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has a role as a muscarinic antagonist and a bronchodilator agent. It contains an ipratropium bromide.
91853214	-1.8780286 5.864353 2.8027716 0.3730064 0.6018833 -16.005062 1.673121 -1.43091 10.0709305 2.7145362 -1.6220816 -4.2347937 -8.125365 7.3499227 3.8947644 -0.37589586 4.611859 -6.3524537 -19.995186 8.351585 -4.474528 -12.841497 -7.9219136 -3.4293945 -7.9486194 2.7586029 0.8886874 4.1801987 2.064804 -4.9909587 1.5103738 -0.5208837 2.6314714 6.9414315 14.29418 -0.039859876 -3.5138028 7.2145557 1.3546416 0.04807014 -9.573426 2.6032686 -1.4943448 0.885987 -2.3163092 -0.035662442 -0.43547037 4.130833 -0.26385427 16.390244 5.109498 -2.0134497 7.466268 -0.9179684 12.22595 1.336549 -3.4301875 7.3659153 -2.3120117 -0.45249003 3.287429 -5.8276114 0.5286609 4.409051 -4.450267 -0.3492637 2.7251127 4.260938 -1.5105336 -7.153248 0.94594073 3.5046027 -7.4222546 3.9825165 1.2490478 -4.7865634 -12.361437 9.139301 -1.1823732 1.9671204 -7.034992 -5.783537 -3.5132966 2.1813655 3.2852964 -1.3364367 7.306607 1.0307574 5.110227 -3.192439 -1.326883 -1.1966021 -0.19650444 1.7586406 -0.79393995 -3.0272129 6.861545 2.8667717 0.8783556 -3.277528 6.894444 -1.2234595 -10.230634 -0.036597557 8.834905 3.6638103 -0.029892296 1.8438518 1.1954023 2.5453165 -5.8466625 4.650973 3.893086 -2.1249192 11.211451 -7.735143 -2.7898023 3.7221603 8.357834 5.2073317 7.252753 1.8653493 -8.785062 -3.4376342 3.5008593 -15.077283 11.8948345 5.849044 -10.791126 6.360143 -0.76093024 3.0991194 -8.695426 11.049928 17.226084 3.5670874 4.7294397 -2.4398284 10.683091 10.657598 -5.6721616 0.4493 2.8511267 2.0125213 16.248234 -3.7445447 -6.8446603 11.450757 -9.950245 1.5421739 7.7405906 2.685029 -7.5112076 3.0690148 -0.81994677 4.6766706 13.862985 6.2185435 14.096179 -4.5492992 -13.176399 2.145741 -5.456145 -0.5480563 4.0458307 -1.6057928 21.864447 5.9011965 -7.0378485 -0.521821 6.8461256 9.248326 5.441975 -1.369739 -2.0378957 1.6553771 8.329123 8.416758 -1.9545913 0.20321551 -8.882037 1.2100701 -8.439296 -0.47815773 0.7800101 -3.6665978 2.8000448 -6.534121 1.5388203 -1.5770358 5.398076 4.3444133 2.086072 4.857385 1.5035332 5.5851593 1.014825 1.1283069 1.6031129 1.0159105 0.9163455 -0.65278596 4.243256 9.674835 3.8966098 -0.4557137 -2.4917033 0.31499448 0.018285558 5.8148084 2.4036722 -1.4940944 -6.3980856 -2.7085285 -4.53747 6.4521327 -0.9557473 1.0528836 3.3337426 -5.676528 -1.6418087 -2.2444715 0.19832847 7.0575743 -2.539753 -8.135379 -7.644591 0.9551367 4.4400544 1.7462113 1.1128016 1.6065983 2.7735841 2.2941306 -2.9904823 0.2997536 8.903741 -0.1551632 -9.853929 -5.014752 -4.1089 -2.471636 -2.4191601 -0.27530602 7.3099356 2.2113354 1.2585849 -5.639205 -1.3190552 -2.9143257 2.5980134 2.824777 -5.3645473 5.826988 6.03319 7.756448 0.0012181103 -11.259869 -5.540495 3.8178048 -6.8595448 -3.0661774 1.4600071 0.1091378 1.1344346 -2.4293709 6.109978 2.5483112 6.4375286 -0.102439225 0.33675045 0.23344824 0.32592008 0.069133475 11.107504 11.345211 -0.6452916 -4.989713 5.2289667 4.8487215 0.7388443 -3.2961025 1.4511529 0.0510315 6.878311 -6.4507766 -5.0045896 -4.511763 9.247375 3.424759 1.7570884 -4.762217 13.741464 -1.276965 2.5250323 -10.634467 -1.3401042 -3.487356 5.3860607 2.9896762	Alpha-L-Fucp-(1->6)-beta-D-Glcp is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucopyranoside. It is a glycoside and a glycosylglucose. It derives from an alpha-L-fucose and a beta-D-glucose.
12399788	-0.8010477 1.1113306 -0.39985335 -1.8527647 -2.1570003 -3.5365565 -0.058871448 1.074043 -0.5286554 1.7871509 1.2343212 -2.1555305 0.52809733 -1.1748085 -0.21776584 -1.3253113 0.5468059 -1.0487285 -4.4473763 0.8786943 -1.5184443 -3.9565778 -0.8643675 -2.7228594 -1.35499 -0.49408424 2.092202 3.521418 -1.1805956 -2.4279363 -0.010103769 -2.1623857 -0.5526129 1.2791684 1.4231696 2.1898901 -0.49675402 2.0343504 0.23168008 2.6299775 0.11321357 1.154823 -0.2308115 -1.0651236 -2.3173165 0.2999569 0.02083002 0.83117956 -0.47277814 2.9418833 2.7301939 0.44535935 1.228019 1.9385991 2.1764753 0.12173723 0.7178285 -0.14975227 0.1753147 -1.2683741 0.07461628 -1.9128156 2.1019895 2.2442863 -2.6352348 1.5898184 2.5760841 -0.13187599 0.54786897 1.0033773 1.4784667 2.262785 -3.5003164 0.67718035 -1.3647816 -0.48063806 -2.5653586 0.10501966 1.2983015 1.4386747 -3.1663506 -1.1663094 -0.8292549 1.4813954 2.3533456 -2.446063 0.8173388 0.45954376 2.6526542 0.31381643 -0.62305856 0.3541414 0.124575615 2.409833 -0.6243428 1.2148527 1.3044399 -0.34862006 -1.0523684 -0.9173391 1.8641498 -0.33819133 -1.7981594 -2.6120856 -1.1120452 -0.6999874 -2.4181497 0.41677517 0.11615218 1.5072272 -1.3404495 -1.2191952 -3.186249 0.54870844 0.4898518 -0.8981139 0.27861542 2.4949043 0.872889 2.4330385 0.55405533 0.91656184 -0.36701545 -0.6776976 0.06320491 -2.4488761 3.5762367 3.679181 -0.4352715 1.4110676 3.2362664 1.0056031 -3.9330766 2.5312846 2.4144108 -0.47103697 -1.1658137 0.6119243 6.3328505 1.5483774 -1.8526763 -0.8003102 -1.7628751 2.853623 3.5459094 -6.145548 -0.12810886 1.2206056 -1.4351174 0.4281547 -0.6163957 -0.26991987 -4.0154104 1.2580992 1.3859434 -0.014051404 2.7513657 2.25092 3.1771338 -1.1103377 -4.1132426 0.96278036 -0.30099052 -3.0209672 0.19196947 -0.9918825 3.0359988 2.1102993 -2.7282817 0.9816429 0.13442673 4.096472 1.1563721 1.320339 -1.1724783 -0.81591505 4.682926 4.65051 -2.4255247 -4.111828 0.9725249 -0.7528677 -3.491016 1.2362043 1.2489625 0.6549962 -3.089891 1.4476428 1.1880963 1.5064689 2.4977856 3.7345219 1.3651366 -1.2393199 0.30698618 0.25048932 2.125641 1.1892513 0.49943352 0.039390795 -1.869741 -0.43895194 1.0004717 1.8411596 -0.14419596 -0.60945183 0.87855494 0.7110478 1.8302639 1.5309272 1.30368 -0.62987685 0.39043942 -0.62334496 0.68699956 0.87475103 -1.9645206 -0.6922021 1.7961581 0.0991529 -0.4370718 3.6113367 -1.6984142 1.7574719 -3.545208 1.4029083 -0.8535993 2.493517 -1.9824558 2.2141008 1.208991 1.7200825 -1.9723828 -1.730184 1.8128661 0.37490454 0.67161995 -0.83324677 -2.206968 -1.5552253 0.47848925 1.9319572 0.95829636 -1.1539462 1.4045966 -0.5497439 -0.65642565 0.20946315 -2.1382058 0.42183167 1.9490483 0.9963073 -0.33513683 1.1569525 -1.1100833 -0.76815236 1.4640481 -0.9294574 0.44662222 0.37611604 0.4228527 -3.020419 -0.18253702 -1.1844755 0.019090995 1.9288461 0.93008065 0.830045 2.1611195 -2.0433657 -0.3686438 -0.6882363 0.32841405 2.1075084 1.8540473 0.46274328 -1.4115455 -0.7049978 0.31325904 -0.1319707 -3.3518093 1.8850245 -0.22211868 0.49069428 2.1984062 -0.7644532 0.30923972 0.545771 2.1344664 0.37785995 3.5085344 0.019872818 1.9144161 -2.3121858 -0.8360901 -4.0776157 0.2169809 0.047725193 1.9984109 1.1425021	3-hydroxyhexane-2,5-dione is a diketone that is hexane-2,5-dione in which a hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a diketone, a secondary alpha-hydroxy ketone and a beta-hydroxy ketone.
5280888	3.034878 7.267626 -0.30071047 -4.5624876 -0.72296876 -8.170673 -3.5048225 3.8990424 -2.9120963 4.9137135 3.4553502 -6.90339 -1.1742169 2.3801935 -0.012659334 -0.7734182 4.6023197 0.8253092 -12.395707 4.7052813 -5.7218614 -8.892858 -2.9889812 -9.843556 -5.056215 6.809762 4.165312 10.237095 -3.1100006 -5.840542 -0.5955683 -4.561341 -0.12577136 7.876371 9.782788 4.844596 -2.3311346 9.2695 -2.935879 5.06101 -4.9558125 -3.3653436 2.5187054 0.12589696 -8.9732 0.0011365712 -0.78264964 3.0575068 -1.28311 7.953771 5.9038334 1.0905439 6.4000864 4.0072136 4.5759573 -2.117889 0.69634116 1.9236097 0.076653086 -3.3635464 1.5911119 -8.928159 1.8521007 10.80952 0.5993502 -2.6871076 2.001343 1.7601624 2.8278522 -5.720547 1.6547382 3.6950045 -6.907694 3.0540366 0.46127146 -1.3313985 -6.217205 7.22812 2.348682 2.1529653 -5.78025 -4.811559 1.1502874 6.4945183 2.901304 -3.9193616 1.6849055 0.83004797 9.580671 -5.216047 1.8371137 3.1757293 4.509067 0.2397688 -0.8493706 1.6837939 0.6212563 -0.8525427 0.13884395 -0.37260437 4.8365564 -0.086394876 -7.283634 -3.990253 -0.20690063 4.5252585 -3.8711874 0.859881 1.4058195 7.88352 -6.402511 0.273663 -5.6999683 -2.0198915 3.3188033 -3.5277686 -2.2859728 5.583916 5.3151894 7.19183 8.171491 2.3172884 -5.77282 -1.2129812 4.970772 -12.976409 8.749271 9.111417 -5.7044992 5.507321 7.661221 -1.7434623 -7.2683744 4.3605423 9.701773 -1.727442 3.4258432 2.0178468 13.070933 4.1882086 -3.2394953 0.6704669 0.80672884 6.7865725 9.589587 -10.703037 -5.2541437 9.197881 -7.349174 2.5247295 2.4410925 0.37217146 -9.891499 2.0711808 -2.488839 1.6859113 8.187996 9.32794 13.38341 -4.357941 -13.389631 2.7488956 -3.664397 -5.5073705 2.7877884 -1.5194608 10.1803 7.3832006 -6.8789563 3.5610793 1.193732 8.680259 1.3803359 1.1292975 -1.8707484 0.36466962 11.800412 7.6890373 -6.6568227 -5.909378 1.3581442 0.45061117 -9.556896 1.7548568 6.972826 2.3055828 -2.963449 -3.3732224 3.908352 6.5241547 5.899671 9.925471 0.72162664 -2.5874 -0.07037472 5.3480787 4.8352995 4.9605956 4.1783977 1.3371054 -1.8148742 0.00491713 3.7122467 4.319183 2.7904718 -3.5241287 0.49591038 -2.0578728 2.0454907 1.9864619 1.3763145 0.9703064 2.2138937 -7.502121 2.2819977 0.80497813 -3.842092 -5.2357397 4.4837546 -4.43478 -0.8416428 3.6332045 -3.8585565 6.565664 -12.158857 -0.5117921 -6.6158266 3.16029 -4.196807 3.7944994 3.4365199 0.031955868 -2.032807 -2.9871573 1.1129912 0.026672835 9.471299 -0.6024537 -5.8079276 -4.3881664 -2.3950963 -1.4769123 0.39222953 -0.8858396 4.4249897 0.62114656 -1.2996895 -1.2243261 -3.9793904 2.4225898 8.190274 1.343149 -4.0888114 3.1361754 2.6708584 -1.3253224 8.099648 -5.262681 -6.962909 -2.4917758 0.74710774 -5.85049 -2.1691203 -2.3259304 2.3817613 1.329987 5.144884 -4.7760196 7.315046 -3.0809376 -3.4684827 -0.23042443 1.9128451 0.97210115 4.4090776 8.661603 -2.4634051 -3.756384 2.766657 -3.0541058 -5.2593865 0.8128255 0.6442188 -0.56917363 5.9424677 -1.1976204 -2.2218661 -2.3425963 7.954026 2.6319494 5.24362 -1.8521613 9.782579 -1.8536274 0.38730437 -9.371686 3.9173827 -0.9347941 4.702603 5.0848637	6-oxoprostaglandin F1alpha is a prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 6-position. It has a role as a human metabolite and a mouse metabolite. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 6-oxoprostaglandin F1alpha(1-).
49852291	3.2642066 6.1082144 0.6615002 -5.0560017 -2.1478834 -4.9686804 -6.9477997 -0.4834774 -6.7847443 4.5202837 8.265262 -5.0117726 2.3067622 4.455189 1.9295893 -2.7485673 6.625697 0.9141178 -5.9689026 6.736188 -3.277153 -0.5514695 -3.0776463 -6.4566026 -1.8884603 -1.4842739 -1.5380863 8.104044 -2.2263112 -7.7541113 -0.05230421 -2.399696 -1.9835118 6.1531196 3.85818 1.6853074 -0.15469381 8.734018 1.7972857 1.5384222 -4.3371654 1.54344 5.4142046 -3.287532 -2.3776379 -2.4406645 2.6933868 -3.2007575 -2.0766852 3.475687 8.241409 -2.6924858 3.1463509 3.1638236 -0.31319016 1.8210082 -0.18272711 -2.5229442 -4.9607363 -0.22277477 0.19965746 -3.689388 -1.410933 10.38935 -1.9587815 2.5023112 -1.4339604 -2.8914523 2.58556 2.6327112 -2.175919 2.53657 -4.7358894 1.0245817 -0.28568965 -2.5561023 -3.9811609 9.2286625 4.4630017 7.4487514 -1.6975836 -3.8904822 -1.3771255 6.116227 1.757946 -5.4192896 0.6300229 -2.0642498 11.38126 -0.72004914 1.9238762 -1.2755756 -1.4656363 4.3459196 -0.7179222 4.6927876 -0.8118393 -1.355819 -1.9319034 -1.5359465 -0.8374563 -5.8390937 -5.920853 -3.4098382 -1.3082027 4.061488 -0.859416 -9.53604 -1.0946642 7.4349337 -4.1976404 -2.1938357 -6.135892 -0.14365146 5.4304066 -1.3599192 1.4078093 2.2938976 0.68337375 4.6298995 3.668566 0.4383055 -3.7777529 -1.1043026 8.448754 -12.117836 8.849196 5.0277185 4.2375855 5.6393175 6.8875575 -1.1540301 -10.72613 6.7541385 5.6058774 3.5079296 0.8020683 -0.099429965 6.6586785 3.6904562 -5.8292556 2.1224515 -0.23404604 1.5848644 7.5446796 -7.7381716 -2.8168094 4.205322 -3.3543117 3.8658795 1.9550323 -2.6603127 -9.128114 2.5018988 -0.4784361 -0.4982304 3.08959 2.5292227 8.179666 -5.571071 -6.3822155 -0.3906647 -6.386075 -3.6917112 0.8503932 -3.1220849 11.850811 7.0207195 -6.802971 2.0722582 2.5460894 3.5332365 2.8737726 3.5441499 1.7094376 -2.4348063 6.0042396 5.447759 -8.251473 -3.5199103 4.390238 2.7316473 -6.6785927 0.76142395 5.62432 0.57196 -8.940594 5.8601437 -0.8129516 2.8389852 7.6031604 3.889545 2.5693738 -4.3797364 -2.5204852 -3.4014542 8.676492 1.2832001 1.326466 2.291946 -0.51069593 -3.822517 3.0269918 5.7235923 2.524418 1.7056077 3.8402436 2.444531 2.4951162 8.167339 -3.2188573 2.4654934 2.091417 -3.652181 6.4794884 0.5584595 -4.42518 -1.8095727 2.3368156 1.1747992 4.807491 -3.5518463 -5.5986886 -0.61476046 -8.957726 -1.5197405 2.7950895 1.0071734 0.019602325 1.0147372 4.2739363 5.599766 0.24458045 -4.077277 2.4588215 4.812082 -0.012962259 0.5268614 -3.690653 -2.793516 1.1140643 -1.8524396 -3.5012805 0.22576146 -6.8653226 -5.2720833 2.7944894 2.1414812 -7.818697 1.0259104 3.70024 3.4475694 4.209946 -2.010292 0.27113804 1.767041 3.353121 -4.5667334 1.0807687 -6.1031594 -2.0873005 -1.9275243 -4.885184 0.23297642 -2.1721072 -1.916341 -2.9398243 -1.1573179 4.6273446 2.5814288 -0.7216846 -3.5332131 3.1248794 9.62906 9.203543 -4.3181934 -1.8601539 1.4606732 -1.2566004 -3.8853977 -11.654945 -5.055615 -7.2211595 4.3251805 4.5648603 -1.3897663 5.507869 -3.298201 4.7930994 -0.4461846 6.888321 1.2461344 10.332654 -2.929149 1.7033607 -8.035456 1.1645486 -1.826205 2.1510344 6.483086	Remifentanil hydrochloride is the monohydrochloride salt of remifentanil. It has a role as a mu-opioid receptor agonist, an opioid analgesic, an intravenous anaesthetic and a sedative. It contains a remifentanil.
185831	-1.4958303 2.758349 -2.2866778 -3.5836742 0.17805754 -4.0272093 -3.3274958 1.2411052 -4.1459446 1.1205777 3.1444595 -4.7593493 1.5184511 1.1710452 0.66921604 -2.0056543 -0.22193792 -1.07936 -5.1750026 2.435313 -3.7553418 -1.4937766 -0.36475426 -3.9975154 0.19496971 -0.6726327 0.16463286 4.3759775 -1.8643242 -4.0281734 0.20984554 -1.9212066 0.25211987 3.1579208 1.5163337 3.1133974 -0.18900362 1.2049477 -0.053129077 1.985921 -2.0264604 1.7033128 0.1949231 -2.494806 -2.6849422 -2.0489435 3.7768636 -1.2481699 -1.3888404 3.1633816 4.386411 0.86999655 1.0163819 1.4101198 -0.83799505 -0.8797807 0.65402555 -1.5782958 -2.3296278 -1.1013412 -0.33707678 -0.36834472 1.1089379 1.3146871 -2.1717355 2.7870514 1.629316 1.5646722 -1.7908746 0.87416387 0.48620656 3.6731377 -3.9026558 -0.37055957 -2.5471642 -0.47235587 -2.8276181 1.8526822 3.1865702 5.7330804 -0.6437909 -1.722407 -1.8342069 2.0784874 0.5622023 -2.3731709 0.122552775 -0.74503773 4.548348 -0.7309238 -2.449994 -3.0514233 -1.808975 2.7355087 0.312586 2.08555 0.48237333 -0.07005802 -4.5153513 0.57869303 -0.0022321641 -2.0728292 -2.8096857 -1.0470239 1.5991794 -0.82778805 -0.9678032 -2.6159847 -0.4756819 2.0644946 -2.7192583 -3.7519712 -3.5922937 -0.6751135 2.7951272 -1.8363891 3.6593187 2.1007485 -0.4958168 3.5099442 -0.0905328 -1.4213643 -1.8720242 0.015886158 3.2647076 -3.6529577 4.340787 4.5255246 0.1087262 0.20286107 4.8934627 -0.23378894 -4.909406 1.9504302 1.5680082 0.10325393 -3.2210753 -1.6304077 2.7751362 1.8593379 -1.2353128 -1.4537578 -0.4363846 0.96278644 5.0098476 -4.5213976 -1.763433 1.996194 -3.9344637 0.35900888 3.197926 -3.0812159 -5.39091 1.7298133 0.4630205 -2.1580567 1.4240853 0.24688345 0.27259016 -4.206904 -0.81310457 -1.3430688 -1.7531304 -2.6105332 2.1127715 -1.8379711 5.6013618 2.7958221 -1.8734268 -2.6421993 -1.9307786 0.29887664 2.5432634 0.26983097 1.581408 -3.200176 2.6194794 1.3250195 -4.8084545 -2.5413134 4.4551044 -0.5704597 -2.0318437 0.65901166 2.1491847 1.1231736 -4.148313 1.826586 -0.4212044 1.5537555 5.024867 -0.0018280745 -0.12990582 -2.4166582 -2.6863682 -1.6786308 2.622935 1.3669665 1.0784557 -0.44644928 -0.42949522 -4.8063006 0.988832 2.4156346 -0.20606032 0.37919328 1.4370997 -0.35121644 3.416337 1.7935488 -0.18732874 3.0540223 -0.27154016 1.2517521 2.2914724 1.6605417 -2.3094168 2.2855115 0.08431135 -0.6387238 1.6591464 -3.7522478 -4.566243 -1.0280938 -4.75544 1.9116732 2.6699421 -1.5113454 -1.5222396 0.7350437 0.66884655 5.491584 -1.2814837 -2.5215855 0.45853865 1.1274166 -0.1698048 -0.21300618 1.1811873 -1.2114564 0.43801835 -0.03853357 -0.36289605 -0.11601704 -0.7536355 -1.5255464 1.6227512 -0.026633628 -2.4597642 1.3575044 2.2525818 2.9659488 1.9094646 0.6680433 -2.770512 1.1306233 2.528702 -1.2345214 1.2203741 -2.2977953 -0.7154087 -1.4095376 -2.3030756 1.9655788 -2.152091 1.0382512 0.19239803 2.6105375 1.6603893 0.91541976 0.23790541 -1.5755391 0.30078036 3.3910353 4.920963 -3.4610493 2.3811042 3.5587034 0.9822342 0.06260992 -5.1609063 -3.728413 -1.7691416 3.976834 2.8117442 -0.98015106 0.91906935 -0.09024879 2.2837884 -1.7908299 2.8346026 -0.11751587 3.6870387 -3.054498 -0.30886686 -4.150541 0.17728072 0.8461944 0.1697803 2.4201934	Isoproturon-didemethyl is a member of the class of phenylureas that is urea substituted by a p-cumenyl group at position 1. It is a metabolite of the herbicide isoproturon. It has a role as a marine xenobiotic metabolite.
40473222	3.3807733 7.8638167 -0.46165484 -2.1514826 -3.1735055 -13.529308 -4.583144 -0.25870377 5.5426154 5.05205 5.531734 -6.721549 -4.2883687 12.420552 3.3697932 -0.35438296 8.480138 -3.1878169 -14.326158 9.7491665 -8.421461 -9.726265 -9.12617 -5.9773307 -6.994345 2.9773111 0.22022673 12.996069 0.23017067 -4.6649375 0.9610657 0.6946354 3.3918726 7.93993 12.132671 0.4150365 -1.3510041 6.416229 -1.3517461 0.7329086 -9.574417 3.4472413 6.367486 -2.2522082 0.71248937 -3.6809075 4.338755 -1.8232892 -3.1591084 10.265983 8.0441885 -3.5510952 6.4453125 0.763439 6.5905995 5.49391 -2.6675305 4.6793776 -3.6684563 1.2432793 2.9144292 -4.140936 -4.962902 5.634152 -3.901778 -0.38815635 2.475604 4.8982234 0.6319951 -4.2961097 -1.2557479 4.907172 -4.6724153 -0.33763075 2.6201632 -8.484442 -10.428214 12.001713 5.550062 6.5732675 -3.8554852 -7.7511044 -2.5115452 5.1327167 3.618804 -6.401457 3.988104 -1.5852617 12.012475 -6.3218107 2.0200953 -4.4552503 -5.0665007 3.239668 -2.9660342 1.1945546 1.9239925 1.3677716 -4.5769715 -2.6093793 3.0694125 -10.108685 -12.183356 -0.11817464 9.495226 3.9585009 -5.6110463 -8.14069 -3.2130916 6.7783794 -8.207208 1.7135215 5.0835414 -1.514751 12.740506 -8.745082 0.06877014 0.9760932 8.229237 8.350055 6.2041883 1.692566 -7.787521 -5.414085 10.489583 -15.652271 13.471366 7.3680377 -7.6849337 8.263785 3.0019617 2.5153346 -12.391147 5.983922 16.271482 7.0469394 6.439004 0.26320684 9.968934 11.299143 -7.228298 -0.7111244 2.1496456 6.323855 10.075954 -5.7859845 -6.703324 7.8947515 -6.9414263 2.1088016 4.0367765 -1.7691865 -9.97366 0.84625876 1.3803966 0.9897252 11.68423 2.8399663 8.713545 -7.0302157 -11.305761 2.0605822 -8.631449 -3.486538 -2.6300266 -5.2391143 17.388908 4.60133 -6.822457 -2.9016294 0.689602 4.11277 5.6719537 -0.805713 -1.7030994 -2.4173942 2.9506094 8.511777 -2.9430602 3.878885 -1.8453839 4.7695484 -11.469592 -1.5245165 4.3942356 -3.3848774 -1.8155128 -2.1036646 0.6318928 1.4288834 9.544812 4.299397 5.596761 -0.17615375 -2.6957257 2.7974684 6.426317 -0.0064619333 0.6914277 1.4965446 3.4478314 -3.9731367 6.3935647 9.878705 5.1853824 4.673731 0.47667712 0.22619578 1.786756 7.574111 -0.7639017 0.49136767 -4.640189 -3.2380674 3.3691022 5.141098 -1.1163317 -3.224929 -0.509388 -1.6426035 4.6205974 -9.1488285 -5.879987 2.3056982 -2.4137926 -9.072908 -0.99874747 -0.8888786 1.674534 0.94659835 0.4819464 3.9011254 5.691227 -0.97359425 -1.3133498 2.655857 5.455602 0.7842205 -3.5712297 -5.7101383 -4.5861716 -6.7941337 -6.4162755 1.6601479 -1.5475688 -1.8687644 4.0050507 2.3318746 -2.8509538 -4.1453104 3.818734 5.1753306 -2.1680117 4.0607367 -0.01870513 8.418321 6.028881 -10.139226 -0.1852001 0.16832924 -7.421821 -1.4675364 -3.1795387 1.761767 -8.993394 -5.436064 1.2793092 -0.097045206 6.802574 1.4003435 0.09809034 -1.2761388 -0.65031743 10.468615 13.5793295 1.3478544 0.87600225 -2.4143143 -1.2114549 -3.4861755 -8.982832 -8.939944 -1.8045737 2.569997 5.0749707 -9.89422 -7.3933516 -3.558685 12.311411 3.9734182 2.4935489 -3.0087898 16.014776 -1.0838224 0.53280276 -12.51687 1.0525018 -5.415505 4.202001 6.524591	Estrone 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of estrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of an estrone 3-O-(beta-D-glucuronide).
92136192	3.8401551 11.465942 -1.7749249 -5.682252 0.9420673 -8.46453 -13.224156 5.066041 -6.206826 6.553831 7.8382034 -6.0250034 -1.730377 10.758808 1.1055992 -2.7638729 7.4696803 3.7710555 -10.235017 7.32875 -7.835105 -2.7768815 -6.663934 -11.364547 -3.204293 1.9891043 0.2234528 15.9822855 -3.8943422 -5.780605 -0.88682383 -4.0393424 2.317524 6.0797224 7.4769874 4.2037606 2.9962673 7.8731246 -4.021955 0.22903785 -5.425313 -0.15591276 7.724081 -1.7046338 -6.434907 -3.9104025 7.938727 -5.4498415 -2.3596582 3.431847 10.322684 -0.47183287 7.5063047 2.7117057 -2.3084795 -1.1712481 -2.2994986 -3.6851754 -6.847346 -1.4931633 2.861277 -4.3568006 -3.9018319 9.123023 1.1644574 1.1735228 -0.6723147 1.105437 3.2551706 -2.6567957 -0.35104796 3.3856385 -3.0399685 0.44166768 -0.48064122 -1.343306 -5.0221157 14.933 7.2169223 7.0090437 -2.9175832 -7.326365 3.6161046 3.784071 0.4514481 -5.2574697 2.003709 -2.3073533 14.996548 -9.381543 -1.604516 -5.122541 1.6840451 -1.4777687 -5.0886273 1.6638865 -3.6298141 -1.4511901 -6.284314 0.45937055 -0.28560424 -5.939847 -9.177228 -5.563818 4.486831 5.0390406 -0.61040324 -7.566815 2.4359314 7.7601047 -5.8079047 -3.665587 -7.1386933 -3.4572031 11.417631 -6.3047867 0.3802663 2.899904 6.0075254 8.885815 6.200848 -0.31142756 -5.927518 -0.10460071 11.578833 -17.14976 10.561099 12.104775 -2.2354798 5.828018 8.431423 -1.2569196 -11.385233 5.9904985 11.855608 3.4760478 2.221421 -2.4435515 6.3122587 7.4656363 -0.93886346 0.6275764 1.8578765 8.014164 12.588766 -9.529157 -3.8844185 9.582228 -9.834397 2.3312814 9.14322 -5.2123256 -12.503327 0.20600313 -4.3749733 1.9426309 5.628117 5.0739803 10.174998 -9.218584 -11.899248 0.26086035 -7.9269366 -6.3333807 5.1927757 -5.6223016 14.848235 7.3149858 -6.0733438 -0.0064828843 -0.4282547 1.1188776 7.2236323 -1.417611 2.1513526 -3.62911 6.820477 3.441628 -8.270162 -1.1574336 8.434724 2.1795366 -8.766317 -0.46795094 7.7221284 1.548341 -5.433897 1.7396942 0.27264223 4.4400415 10.690976 2.4065952 1.298444 -2.4038935 -6.386511 2.1601934 5.1988187 3.0323677 1.8907273 2.3046353 0.54966664 -7.861643 2.7872567 5.60898 5.2872787 2.3803985 2.368429 -3.4148524 5.0736785 5.0238366 -0.7450959 4.8085747 2.5915778 -3.9581237 6.295146 -0.60462594 -2.5488896 -5.6797194 -1.9269074 -4.9464025 4.7876596 -7.232544 -8.892992 -1.9463159 -12.141681 -0.8490766 2.383881 -3.0349722 -2.2937381 -2.2326312 2.0088837 5.683731 3.8909092 -3.1108618 -0.82788634 1.3612906 3.3496923 0.16916028 -2.745009 -3.4831252 -0.095257714 -9.099034 -7.4608054 0.2956832 -0.6662271 -4.09419 3.7087448 1.0375208 -7.8189716 3.1732163 8.39979 6.5993156 5.0214634 0.08740856 -2.105781 0.80986696 11.287678 -9.251654 -4.387293 -10.470637 -1.846984 -5.652111 -8.126939 3.2673974 -7.3219614 -3.2473562 -3.0061884 -2.203586 4.5408173 4.33632 -2.4175942 -0.09658229 2.2126703 7.924941 14.132463 -0.29242188 1.840941 1.0350535 -3.239707 -3.3004067 -12.421958 -6.0620065 -7.001867 6.820874 6.401053 -4.31884 2.0530455 -4.1595864 8.418897 1.7959249 3.6062243 -0.051954113 13.867221 -2.7884996 4.736607 -9.220199 2.7019334 -1.068287 0.033736154 8.503323	(1R,2R,5S)-AH23848(1-) is an oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of (1R,2R,5S)-AH23848. It is a conjugate base of a (1R,2R,5S)-AH23848. It is an enantiomer of a (1S,2S,5R)-AH23848(1-).
13730	1.6165128 7.161641 0.497137 -1.8929758 2.8915105 -9.866684 -6.4260373 5.365744 5.3540163 5.062155 3.8774664 -8.072655 -2.912714 8.7065325 4.140812 -0.09266266 2.6534917 -1.5141287 -14.449176 4.4579277 -5.640072 -4.4595394 -9.541055 -2.8409865 -5.233853 0.008121794 -2.4706013 5.632718 1.0977213 -5.937805 2.9065244 1.8849796 2.2206888 2.5604658 8.467969 -0.4116695 0.15884459 5.2057 2.5697448 -4.0700154 -5.2118344 0.85681903 -0.19988264 -0.40036297 -3.7946901 -0.5314863 1.9333966 1.3958012 1.421929 5.099476 4.6398616 -3.3088946 4.225398 3.135229 3.6491363 -1.6968486 -1.025872 -1.498413 -3.3331304 -4.2438707 0.17311126 -2.2663116 2.2256804 2.7002091 -3.7611563 -1.931526 0.3158502 1.8679773 -0.26318127 1.478755 -0.5599065 0.34880835 -5.3422623 0.6897216 -1.0617846 0.42432728 -5.864664 6.3715315 2.9749095 2.6223662 -1.4586887 -3.2832642 2.252775 4.9536295 -0.53626543 0.18406898 6.2704825 0.14530578 5.0041814 -6.2995915 -1.0263047 -2.812719 1.1785591 -1.7876362 -1.9380014 -0.5595197 1.9353518 -0.0500136 -1.4418578 -1.9914777 0.5132114 -0.65230155 -6.194792 0.43923244 5.1044793 0.093482256 2.3336842 -0.32096544 0.813457 5.894704 -4.7536917 0.31733727 -0.29512215 -3.5623174 9.060257 -3.6409793 0.18239617 2.1864808 8.575454 4.784635 6.83242 -1.4573134 -11.340961 -0.1685785 6.7703156 -6.5402665 11.769212 3.4599304 -2.5448482 5.1582747 1.449803 2.1004696 -8.066458 8.001958 11.999342 2.2264469 2.6733716 -1.9307673 7.7444944 8.354699 0.5981734 -1.5845178 3.667807 5.339407 9.09063 -3.7325165 -4.41376 10.115896 -10.124594 1.0873938 7.245845 0.09511331 -10.737158 -0.04176554 -2.5005932 1.1088876 9.015815 6.4421687 7.2344317 -4.1395836 -3.2442775 -2.0811746 -9.440363 -2.9940453 0.55050683 -5.854852 14.596836 3.9629529 -2.1529033 -1.8675243 1.3204046 -2.1728926 7.5362506 -4.766385 2.4968638 -1.1943394 3.1639538 0.04337266 2.7915397 2.7883937 -1.2677569 -0.123458676 0.31804988 -3.1648788 6.9307365 -2.2093282 -1.0657228 -2.6610787 -0.64855915 -3.0342712 9.280596 -0.48074538 -1.4817127 -0.8924795 -3.2077067 2.570593 -3.285694 -3.9117444 0.43341833 -0.37509686 3.6858573 -2.73954 4.194312 5.5549397 2.4186494 1.4741096 1.0379292 -5.9324427 4.6728005 4.3406444 2.2111 3.9580219 -0.3895497 6.3681374 -0.4500744 7.1478386 3.2788024 3.8356826 -0.902508 -3.4223979 0.1802623 -11.9703665 -3.335038 1.7864647 -4.8019834 -5.284105 -1.0771753 -3.7143953 3.2426271 -4.0405855 -0.7141098 3.7434871 0.8169503 0.25453275 -1.112339 2.02289 5.660922 0.042192478 -0.7702511 -3.0178857 0.23345438 -5.5154223 -3.901947 0.6072479 3.1340835 0.2621799 1.249875 -2.7696693 -1.5178657 -2.7939205 4.2544994 4.0913076 2.8020985 -0.72910213 1.0708778 4.7671533 -0.4491982 -9.880657 -3.4722426 -2.8324077 -4.07168 -2.421997 -0.8352146 3.5187597 -1.3318362 -2.5364242 0.59785295 1.82242 0.3460052 1.6890913 0.90990317 3.311578 2.9902532 -0.24830723 10.634097 0.08166711 3.6121268 -3.1156747 -1.2505517 1.7318347 1.3819094 -3.5995858 0.9359153 0.31216326 2.299965 -7.3690934 -1.870577 -3.9597654 2.2862208 -3.1826599 2.3775268 -0.755389 7.0573454 -2.8166535 0.31295037 -6.1941376 -0.19810465 1.5224619 -0.84217286 1.2392552	2'-deoxyadenosine is a purine 2'-deoxyribonucleoside having adenine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside.
10358486	-1.4596514 3.533748 -0.9426595 -2.6264427 -3.11573 -8.579466 -4.8272953 0.029685736 2.1917696 3.4263937 3.9832854 -6.5445776 0.59453344 9.836906 5.654962 -0.76410985 5.8637733 -0.2445838 -10.86708 5.432433 -2.8196404 -8.569776 -1.8178822 -4.0143094 -1.2485017 -0.3364715 -1.0874388 7.7337446 -1.7284925 -4.8510485 -0.83598375 -2.781061 2.88622 5.529292 3.1852107 4.0553727 -1.2929294 5.0579295 1.4772195 0.30796447 -2.1679246 1.8951683 3.6254988 -5.9653897 1.5705708 -3.9961114 4.04786 -2.5350115 -0.002684638 6.6435294 6.8798556 -2.661254 4.639325 3.1293674 1.3672326 3.8008761 -4.2521505 -2.1496203 -1.9937861 -1.8871992 0.14951806 -4.3005514 -3.6947522 4.9089055 -2.5290089 -1.3724675 1.4819945 5.1881275 -1.3552134 2.455022 1.7083685 1.6510719 -2.982532 0.15241066 -1.2613573 -4.410482 -5.31395 9.807169 4.5366817 8.163814 -0.70740557 -3.9703238 1.0343513 2.80104 2.495347 -3.0037441 0.7864624 -2.8154094 8.4216385 -2.9394636 -0.42134893 -2.1954064 -0.10782318 0.84686923 0.66861343 2.4933608 2.0060756 1.2967609 -5.04449 -1.2220218 0.15153351 -6.2711706 -8.096698 -1.9599036 6.169084 0.8804544 1.345045 -5.1474276 0.19420412 1.7752947 -3.5704973 -1.4602524 -2.4545264 -1.0486517 7.6073174 -2.1933823 1.4210633 -1.807386 4.1566033 4.973701 4.5632253 -0.23686253 -6.4165235 -1.9270695 6.3829784 -8.318132 7.347642 4.021396 -3.2337372 3.9552374 3.9426956 1.9697946 -7.7160006 2.3573246 10.950876 6.2009287 0.17341743 -0.31152266 6.757687 8.20093 -3.8788776 -0.37826213 -2.3159935 2.4839118 9.4794235 -6.6897697 -4.363305 1.8375537 -5.442536 1.8560742 6.047325 -2.9027684 -12.322228 2.9486876 -1.7193143 2.928057 7.2407002 3.1438093 1.7823234 -5.1852074 -4.334987 1.3277618 -1.8709048 -3.1062663 4.447389 -3.2498207 11.744116 4.2340884 -6.1169224 -3.0566177 0.9500038 3.951073 4.6891785 -1.222443 1.2554003 -1.7981802 4.05626 2.686919 -2.1856585 2.8140032 2.0480995 -0.7651569 -7.5288734 -3.4395788 3.2058227 -2.9417095 -8.527709 5.056169 0.4632005 1.391114 5.209589 1.3344944 0.8410057 -0.25940067 -3.0982 -0.73082656 6.413129 -1.4504294 0.29474294 0.080919296 -0.44717383 -6.2352066 2.265202 5.89069 -0.026685763 0.7276591 1.8441234 -3.035206 4.6435814 3.927844 -0.4224889 5.8836117 -0.23871095 -2.9417028 2.8654463 0.664727 -3.4947367 3.739449 1.4853718 -2.772931 2.5427983 -6.8706307 -3.1310978 1.129767 -5.6364856 -4.126675 3.204662 -0.8389575 1.8709849 -3.4901698 5.134116 8.025888 2.7495582 -4.1041913 -1.4276135 0.2751702 1.1058451 0.22759786 -2.1638553 -4.0453134 -1.6538911 -4.0801816 -5.7237654 1.2933089 -0.1452288 -4.7254763 1.5370452 -1.0288597 -4.473205 -3.7130404 2.7558143 4.4847 0.7726321 0.762346 0.7290242 1.1986451 2.7231503 -4.622919 0.805807 -3.6272197 -2.6364121 -5.4830794 -4.7795672 2.1657107 -4.3922505 -1.296082 2.0356805 -0.29301506 0.2800266 1.7109488 1.7160662 -1.1994424 -0.72949004 8.630592 7.9349456 -1.1485097 3.071291 4.246445 1.5698378 -1.3587646 -9.047853 -4.486468 -3.9852586 5.348256 6.4860926 -5.045664 -0.07466245 0.7892815 6.0074143 1.5111336 1.2853093 0.2553123 9.525199 -1.2651279 0.7772559 -7.073755 4.0722747 -2.6115668 2.3159955 7.005334	F390C is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a hydroxymethyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antimicrobial agent, an antineoplastic agent and a Penicillium metabolite. It is a member of phenols, a member of benzyl alcohols, a member of xanthones and a methyl ester.
25171284	3.3537378 12.042596 5.398633 -13.328593 3.5866432 -27.366184 -3.600142 10.682631 0.93935376 9.359851 9.469859 -21.332724 -5.809339 2.1203454 2.537291 -11.8425455 -0.088131495 2.0416443 -36.381622 9.400404 -17.239897 -18.074392 -8.166664 -27.185825 -13.370666 12.236531 2.4073274 22.068659 -11.944292 -11.967724 3.325244 -10.509746 -1.4593207 19.060669 25.953094 9.029292 -14.563571 32.871994 -4.116183 11.619154 -12.512564 -11.795627 -1.1912795 -1.6810595 -21.321726 -3.517628 -4.4377313 10.67046 -1.0581391 31.22172 18.20141 4.0614166 18.222912 11.549307 18.767221 -10.868344 -2.187615 4.7926607 -2.7480586 -7.330695 -1.1375911 -26.715668 1.62155 28.665474 3.5925617 2.5864925 2.5473757 1.3149004 6.755711 -8.273597 -1.5096331 -0.3629301 -14.932155 14.190384 -4.211827 -6.1577997 -17.636639 23.089989 1.9684201 8.661304 -18.297888 -6.8676724 -2.9450903 15.833437 7.7169795 -4.374717 11.093806 7.4407105 29.657152 -13.004677 3.6870341 11.0442505 6.351757 0.43870947 0.5529964 -5.721511 11.910979 1.7458473 8.009476 11.418447 13.491012 8.126116 -20.382889 -0.040902257 -8.15009 13.685114 1.0812303 1.0484157 6.3006105 19.617802 -15.978338 14.693337 -9.031279 -4.5253987 13.663348 -8.167937 -4.5940905 12.506599 18.678585 25.434835 28.322443 10.4850445 -23.17164 -6.0998287 11.301755 -40.62219 27.943314 22.682615 -6.2395945 15.200003 22.720724 -11.263677 -16.398119 22.422592 27.700153 0.028449215 14.288231 2.4924529 33.227005 9.023322 -21.558363 2.6227474 1.531943 9.62769 38.34997 -32.03408 -16.348892 30.806465 -23.267908 4.2214866 13.123753 0.68626094 -17.5791 7.586673 -9.059772 11.269097 24.733997 26.150713 40.581898 -3.104287 -31.033142 5.4049563 -17.460327 -13.088057 15.352347 -0.22034071 34.94413 22.798897 -18.813221 10.889521 14.87182 27.197254 2.9965434 1.7931864 -9.085074 -1.4383179 33.963463 21.919487 -25.928099 -27.441568 -5.088162 7.837098 -16.515469 3.3276742 14.847941 6.2102976 -2.0091217 -3.776678 13.798623 17.279697 10.025442 29.013142 -2.9350717 4.9710464 0.18948483 4.5893483 5.384136 12.859772 9.877834 5.9588304 -12.543817 -5.7350616 13.422929 20.35992 7.594164 -13.547988 0.65769947 2.614874 1.9862607 11.826809 -6.9188766 -6.6977816 0.74134135 -20.059704 -4.502798 5.7798195 -13.722501 -3.8741844 17.833433 -11.572427 -10.439487 7.965949 -11.683475 15.755502 -35.35439 -5.1541057 -17.60773 5.9147744 -6.050491 19.372725 2.1340406 8.612083 -7.150412 -6.580788 1.1883205 3.1543024 30.972517 0.37593 -20.645647 -2.8492002 -6.303186 -5.8928795 6.8518744 -5.4821463 11.4699135 8.252388 6.786974 -12.9063015 -11.351761 8.443762 11.595839 1.6231434 -7.6767397 6.921271 5.55526 2.088186 7.9879847 -24.882202 -16.270857 -2.3735795 -2.9661922 -14.70421 2.3690062 -8.626068 12.266496 -4.8357577 5.428139 -6.5542946 19.836008 -5.019483 -7.1983447 -10.362013 2.2260394 7.6065493 16.073753 26.45443 -7.4573703 -13.294722 19.914362 -5.1991086 -12.24685 -5.0326414 -5.590129 -0.30060259 25.350592 -1.5100038 -0.334293 -6.2896814 21.827768 12.79816 21.096067 0.04423262 26.037214 -3.067703 7.555714 -26.930117 7.5191097 -5.285935 14.646457 13.102009	3-O-[(2S,4S)-2,4-dimethyldocosanoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S)-2,4-dimethyldocosanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
93447	0.85566497 0.27986366 -0.8448303 -5.898627 -1.0252249 -2.759326 -0.9544579 2.136538 -3.5579698 1.5119009 1.8289925 -8.954138 0.59778345 2.0187573 -1.4468338 -2.7227092 -2.4136972 -1.6697705 -4.0761 0.4977206 -5.8129406 -2.1855597 -1.8649151 -5.9879727 -3.0522037 1.405797 0.73310816 7.635853 -3.5346885 -3.477434 1.1919674 -2.8145583 -3.6336951 4.1409965 6.048484 3.332081 -2.8931117 2.9938114 -3.2142994 3.1252196 0.7708057 -4.1505346 -1.2381095 -2.6685052 -6.692295 -1.197896 -0.29136884 2.0687761 1.493962 5.3209605 2.669876 0.3263833 1.538839 2.989097 1.4406133 -2.7552466 2.3948178 -0.6730964 -0.4396174 -2.691776 -2.3842955 -7.496148 3.809753 8.770459 0.9333058 2.0115235 2.6035123 0.6881436 0.46359432 -1.0713652 -1.3187432 1.7963862 -5.650294 0.7340828 -2.0454533 -0.22644246 -2.0541847 4.7748303 1.6510159 3.1175194 -3.6740792 2.7865598 -0.7425861 4.475282 1.831222 -2.731829 3.1729255 0.042134456 9.212812 -2.0016878 -0.48468047 1.5696805 1.0015903 -1.6230893 0.06645763 3.719038 -1.4013202 2.645641 -0.104059145 3.4514232 1.3390858 1.9995862 -2.1286786 -0.7320894 -2.837525 2.001252 -2.1026053 1.835977 -1.0654954 4.81082 -3.3148446 -1.9444493 -6.1035156 -0.62207085 -0.68509614 -0.64685327 0.33500043 3.5051818 2.699733 6.0669413 4.753589 3.2573068 -2.4475832 2.261613 -0.25023943 -6.548463 5.3428917 7.0946417 -0.71426654 0.3641973 8.869999 -3.3314035 -4.9634 2.4863777 1.4127451 -1.9476621 -0.11165847 2.7330549 8.453984 -1.4864773 -4.819817 0.09744718 -1.7278266 2.6942134 3.3156464 -9.066707 -1.8234874 2.6452558 -3.61214 0.64556515 -1.9042068 -2.0614853 -6.859227 4.5774374 0.68026316 -2.7965891 1.2287042 4.6663675 5.336742 -0.509143 -3.394434 1.2701722 -2.1053696 -5.9373045 0.7022498 0.06243182 3.28008 4.22679 -2.7269511 0.96202785 0.2002326 7.0272017 -2.4600074 2.087963 -3.1504562 -3.7655687 5.5707827 5.2820454 -8.011781 -10.43105 2.4102633 1.1017869 -1.5129566 1.7432595 4.5855474 2.663906 -1.6931386 2.8991375 2.4022021 6.6869764 1.2280154 7.4973993 -2.3959422 -2.9431639 1.0844651 -1.3429449 0.7018428 2.9330146 2.157082 1.585288 -1.0356791 0.7827336 2.2944884 4.1182446 -0.38429978 -2.7914355 1.6460836 -0.64186895 2.024414 0.95023894 -0.7810879 -2.3499198 -1.1784358 -3.054288 -1.7293568 0.64941967 -1.4044435 0.20982179 3.0212061 -1.1141808 -2.2650661 0.525397 -3.0025086 1.6147679 -9.554315 1.116993 -3.017743 1.7456641 -3.6791437 4.546052 1.3963052 1.2040943 -2.8751278 -3.5969033 4.829656 -0.6283079 4.507001 -0.7289434 -0.8247508 -0.781886 -3.3585956 2.2188127 3.4772658 -1.3114953 2.39937 2.1650999 -0.80787426 -1.8229259 -3.4222183 0.645373 2.548122 0.027804092 0.47872704 1.9901848 -0.5078995 -1.9766376 2.019199 -0.56246686 -1.9276072 1.2600837 1.2511883 -0.70571876 -1.9420247 -0.010917336 4.2293386 3.2818794 1.8840842 -0.8209659 3.591558 -0.8373097 -0.1372132 -5.142647 -0.67921185 0.2639292 3.824902 1.4627998 1.4159945 1.8641814 2.8401227 -2.5027337 -5.102018 1.3668678 -1.4896628 2.3017678 5.284109 1.4785954 -1.988604 -0.6541184 3.130424 2.286063 5.075585 3.2880561 3.7487006 -4.517321 -2.1437953 -7.394148 0.19779432 0.76725686 -0.27833444 2.6592746	2,7,10-trimethyldodecane is an alkane that is dodecane substituted by methyl groups at positions 2, 7 and 10. It has a role as a human metabolite. It derives from a hydride of a dodecane.
5283496	6.1721506 12.436442 4.05747 -11.767854 4.9921713 -11.395748 -6.0888777 11.818362 -7.862148 7.543158 12.053755 -13.634477 3.0188198 -5.080314 -3.5142875 -7.261337 0.5068 11.543658 -19.902485 0.66260225 -9.83282 -6.431041 -0.9172035 -22.601336 -6.823262 12.316109 -0.32550392 17.607868 -11.814921 -11.262363 1.665127 -8.4592495 -2.758376 11.173606 15.612814 9.985713 -8.223617 25.919575 -3.5525215 10.982358 -4.866721 -14.175477 -3.1689794 -7.478807 -20.59216 0.17709108 -3.4341824 6.8636785 -1.7430527 11.309259 14.794493 6.355966 11.06968 10.494423 9.849576 -14.429086 2.7195826 -3.4312441 -1.692781 -8.384061 -3.7108612 -19.046412 4.3465395 24.481083 9.07445 2.0270545 0.5101011 -3.4262116 9.945473 -2.3200612 0.37242892 -0.56355906 -12.105793 11.715417 -4.450257 2.1813285 -5.8981123 13.393502 4.032551 4.975473 -12.702463 -3.3188548 0.12864318 12.804223 3.1379755 -0.4635262 8.044945 7.825578 24.519732 -12.908793 3.7022357 10.96553 11.417392 -2.1681824 -1.8694628 -2.3677192 6.6741276 -2.850052 12.679918 13.169391 11.787245 9.925291 -9.922691 -1.9309647 -17.387165 7.6507654 4.961648 -0.44486415 7.057536 19.287527 -9.745561 7.6848426 -17.05364 -2.5230093 3.869825 0.24348804 -5.1622777 6.1989 11.957536 16.226847 22.511492 6.0617433 -14.379665 -0.91860396 8.821284 -30.117167 17.452877 22.108028 2.2748277 15.885629 22.191921 -12.419301 -8.927575 11.247293 16.759035 -4.4178934 8.75978 6.664577 26.693466 3.398803 -11.721661 1.3808757 -0.5530085 9.342362 22.38341 -29.56973 -9.058335 24.343313 -18.800138 3.561036 7.8515835 1.6680542 -14.516145 4.443908 -10.395885 8.888389 13.785542 22.356745 29.860699 -3.8179755 -21.304152 3.8368857 -13.963702 -13.522961 14.886165 -0.25391486 14.667498 17.728313 -11.580549 13.515903 10.53829 17.210358 -1.2865988 1.3105887 -5.071314 -2.9429162 28.30226 9.978097 -20.916317 -22.789904 2.128565 2.5920835 -9.1660385 1.5024111 14.782892 9.366835 -2.2067208 0.7711672 9.759052 14.7075815 5.543811 25.870768 -3.0256526 -2.2320223 -1.5555338 3.3419876 4.0043955 12.4775915 7.3586407 3.1903913 -15.500263 -2.88622 8.397348 8.503335 5.150727 -11.490639 1.1340702 0.67775345 0.8398255 4.220544 -8.8668165 -1.847332 8.915833 -17.067743 -0.17118591 -0.48044986 -11.524543 -3.234056 19.3445 -5.2600274 -7.4464197 10.871805 -10.911366 10.417941 -34.5357 2.703772 -11.456513 0.9538238 -11.23288 11.869968 2.5592654 6.2552867 -10.96599 -10.026493 1.9110277 2.6886997 24.584564 -0.87551177 -9.512766 -0.13141078 -0.93664193 -3.586059 6.6878057 -5.365864 7.5541744 4.648444 3.7018769 -4.5059605 -5.745134 15.003589 12.03376 -1.8547199 -1.5897102 1.7462192 3.6520772 -4.5588636 11.235391 -17.58211 -11.868398 -7.3351946 4.5040865 -11.1351 -1.0831106 -9.187905 14.190361 -1.6503934 2.211703 -10.491133 13.717396 -7.4496 -10.0204525 -4.810294 5.4095917 1.489076 5.0745864 24.011105 -8.162116 -12.508125 13.093235 -6.071459 -7.1846128 -3.467856 -8.079526 -4.9298277 17.00317 5.86816 4.684185 -5.406274 11.891109 8.581169 16.077442 3.0534964 12.55316 -2.2216988 9.197542 -13.396569 7.4692135 0.6185219 6.9667506 11.184733	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an oleic acid. It is a tautomer of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
10014426	-1.4669975 5.720065 -2.300477 -1.4573791 3.5142047 -6.8376317 -9.255075 2.648543 -4.427627 2.8107257 6.665248 -5.4478116 3.0301473 8.301171 4.2689023 -1.6318454 2.2694397 2.054253 -8.329148 5.5145607 -5.410755 -1.3303765 0.34202787 -5.714276 -1.4804883 -1.1347826 1.047006 6.7809796 -2.6283784 -3.3000364 -1.6033725 -0.71575594 3.111821 1.5375684 1.0667173 3.0403361 6.564121 2.4732006 -0.13605854 -0.7963209 -1.5535911 1.1413105 1.6870072 -3.4519992 -0.99442655 -2.3266363 6.7802935 -3.8677428 0.41786417 0.0811615 4.8026776 1.299178 2.8749623 1.5930148 -3.9881577 -2.0291622 -3.3399541 -4.3353076 -2.9810214 -1.0214703 -1.9562049 1.4806796 -0.56921285 0.9409077 -0.86997235 2.308329 -2.5190568 -1.2179425 0.2971555 -0.94524544 -0.13765475 2.6375782 -1.6074544 -0.90044206 -2.796975 -0.33006757 -4.8813305 5.7634625 6.540603 7.7826824 4.9039927 -0.6813861 1.7013732 -0.04804205 -2.9219794 -0.68078303 0.8437404 -2.80259 6.0751715 -2.2234805 -3.5233748 -5.717623 0.55305344 -0.9977036 0.34585857 -0.55962455 -0.7842197 0.23741578 -8.245687 0.04478331 -2.082075 -3.0680223 -3.6235094 -2.795977 2.3487499 2.0802178 2.272516 -4.0951014 0.8271387 1.1657491 -0.75260806 -4.9521775 -3.4870286 -4.0171027 5.393447 -4.463494 3.737022 3.9324815 1.8802166 6.3437862 3.7398307 -3.4494262 -4.9171505 -0.46371597 7.691791 -6.415708 5.125144 4.996547 1.2439137 1.614398 5.7688227 -0.89336336 -7.67693 -0.16205959 7.3340025 3.905341 -1.8847766 -8.728089 0.7463508 7.469518 -1.751898 2.391879 1.6496516 3.8601248 7.9587703 -8.081972 -1.8149378 0.4415307 -6.8126464 2.2211332 7.0947213 -3.290688 -11.002327 1.3094287 -0.9565886 -1.6518868 2.661782 -0.65813303 1.9222388 -7.506505 0.66448236 1.5333415 -1.6442183 -3.4369109 5.526033 -4.2716346 6.6628113 1.9913487 -0.9492476 -2.4819844 -2.8109841 -1.5466686 6.7331467 -1.6291485 3.799632 -3.1001527 2.480496 -2.5830078 -2.982579 0.41167715 8.433729 -1.3130734 -4.0444365 -3.785149 6.1381016 -1.8797091 -8.121444 1.9245291 -2.5351565 -0.5153528 10.980195 -1.0473983 -0.61406827 -2.0331845 -2.956621 -0.5953935 4.739258 -1.6141503 -0.48393756 -0.9596622 4.532647 -8.100642 1.8366181 0.13462709 -1.1260434 3.367902 0.25687334 -2.7556465 7.8891115 2.8827984 -1.0507011 8.821058 4.2268133 1.4767746 7.160712 0.72047734 -1.6176326 1.5918832 -4.0899935 -3.1210105 2.4290307 -7.546153 -7.707534 -4.0424385 -5.661907 1.2900184 4.284991 -3.4320347 3.5672383 -3.4426022 0.5628403 8.681719 4.1701336 -2.8221672 -2.3045957 0.041835755 -2.7531633 1.3494136 1.2819036 -0.5964657 0.9426431 -5.54992 -3.715718 0.91558325 1.0027653 -0.996925 2.9944446 2.5654976 -4.325669 2.5554092 2.2151616 5.906748 3.6643162 -1.3872294 -5.866629 -0.42951667 4.5530744 -5.4129443 0.47943994 -5.8685503 -0.7711244 -2.4963543 -6.5859437 2.7507148 -7.901187 -0.30340222 -0.07713342 -0.26768315 1.0516453 3.1363778 2.0320425 -1.6910932 1.2230947 7.902229 8.458935 -4.2477593 4.603241 5.8133707 -0.14798863 -1.8455724 -5.7389274 -5.0760446 -4.7433033 7.135099 3.3404186 -3.797713 3.7962914 -1.4093709 2.5957584 -0.076244086 1.6729528 2.9310808 4.906921 -1.7409611 2.3236089 -2.2344038 1.351859 1.8840973 1.8183193 3.465253	680C91 is a fluoroindole that is 6-fluoroindole in which the hydrogen at position 3 has been replaced by a 2-(pyridin-3-yl)vinyl group (trans configuration). It is a selective inhibitor of tryptophan 2,3-dioxygenase (TDO), which directs the conversion of trypophan to kynurenin. It has a role as an EC 1.13.11.11 (tryptophan 2,3-dioxygenase) inhibitor. It is a fluoroindole, a member of pyridines and an olefinic compound.
23630784	-4.6757255 3.1879816 -2.80752 -4.456852 0.13910715 -9.181662 -7.630468 1.2223698 -3.272946 2.7842221 10.485787 -10.684894 3.1042275 16.009502 9.769805 -1.2159073 5.7053733 0.3926537 -15.426792 5.1614246 -2.2172887 -6.0323853 1.680612 -9.514827 1.3182901 -2.6054811 -1.0865012 13.508036 -3.6620097 -2.525731 0.52626157 -0.95369196 5.464914 4.006384 1.5005522 6.3313575 0.5355678 2.2892663 1.8705106 -3.60857 0.7801019 3.4063277 -0.22798695 -10.244625 1.6291871 -5.49031 10.64442 -6.322244 2.994233 8.586233 8.7536545 -2.2934241 5.5290794 6.7655478 -1.290921 2.1428785 -7.9827175 -6.461638 -6.0188975 -3.773779 -3.8567588 -2.9156864 -3.0437799 4.7200403 -1.5013831 -0.9351864 1.0173435 -0.1983482 -1.4208219 7.386371 4.774622 0.5197351 -2.2755709 2.0684218 -2.9675367 -3.5676928 -10.105825 12.722708 10.787649 8.063064 -0.031249255 -5.081857 -1.1987824 -0.6571477 1.1532481 -1.6166111 -1.253339 -6.537301 13.149978 -3.3607125 -3.1811507 -8.174204 2.1391454 -0.24608909 4.146431 2.5367434 2.9343288 0.7636989 -5.4267936 -0.68436646 -0.06932933 -9.573767 -10.014806 -4.6227527 5.319345 3.7414172 -1.1784621 -7.56786 4.018824 0.189493 -5.300152 -3.9318879 -6.9713116 -2.721597 8.18661 -5.9977794 3.282729 -0.0076620504 2.8409216 9.030732 5.25657 0.67585653 -2.2324457 -0.09417041 10.656853 -10.429508 6.7100525 7.80212 -5.421269 3.2068412 5.180598 2.1008174 -12.543174 1.5722002 12.14279 6.537236 -3.661085 -3.1576376 7.683026 10.062615 -6.3895926 -1.8206097 -4.1212645 5.998994 12.661575 -13.813953 -2.6153114 -0.78806347 -10.598967 3.5539403 10.0565815 -5.442957 -20.544296 5.997406 -3.066624 3.529826 7.290962 2.9089174 2.9406376 -11.350863 -6.5968304 0.555355 -2.4412613 -5.281485 11.423431 -4.209426 12.181814 8.576727 -4.2868524 -4.6477203 1.7264018 4.274268 7.4167585 -1.4236923 2.2934186 -3.760996 7.3611856 3.5430062 -6.9443226 1.2109468 7.5035086 -1.4644263 -10.604016 -5.1788483 6.916249 -2.5625715 -10.101149 4.112217 -1.1619416 2.413427 5.2382736 -0.59239143 2.3467226 -1.3257266 -7.4277415 -1.2734976 5.681877 -3.6835566 -0.46928126 -0.6912286 4.290237 -10.360662 3.8647132 3.2334323 0.17461874 -0.16581815 -1.3680089 -3.1312683 7.827795 2.6962068 -4.3869085 9.686221 0.6990624 -2.1085405 6.092667 1.6804127 -0.61318976 5.976361 1.3907233 -4.872446 4.081927 -8.639001 -8.307309 -0.6070034 -10.23713 0.5748428 8.721211 -2.8778088 2.008305 -5.1458597 4.73709 12.192818 1.2847974 -5.171757 -3.2712002 0.64006126 -3.9860065 -0.9472115 -0.58552134 -4.342938 -0.23731169 -5.158405 -4.2400904 -1.5293585 0.66961473 -2.2829273 4.6885295 -1.1377867 -3.8309994 3.9106362 -0.8272317 7.1938934 6.0983877 0.05849839 -3.73486 -2.9636714 3.222285 -7.431639 0.840111 -7.844725 -2.5279841 -8.412919 -9.064623 5.5882406 -9.129129 1.1741779 -1.0120971 3.1687083 0.78935283 6.0114403 3.066637 -3.972729 0.94553316 13.874999 12.164226 -3.464261 5.9150853 7.6732106 4.4817247 -0.9805904 -13.915411 -6.943807 -9.755667 9.050188 7.701668 -6.5610533 6.445013 -0.083710864 9.983646 1.9679235 2.5101748 2.9723172 10.104769 -2.7948723 2.426966 -6.1583652 2.2154264 -0.857785 2.7221072 7.2527413	Prenylterphenyllin is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3 and hydroxy groups at positions 2', 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols.
3821	0.9485791 4.070083 -3.2358687 -0.91980845 -1.4972999 -0.6899576 -4.456695 0.5825214 -2.4352024 1.1489632 4.849803 -2.9218667 0.7293128 4.2300024 1.4136744 0.021020174 4.077752 0.0022859275 -4.725215 3.5902562 -4.020735 -1.5359192 -2.4105203 -1.8929399 -1.2726341 -0.17508477 -1.0165689 5.816748 0.27484137 -4.389521 -0.67904204 -1.7418123 2.221962 4.220596 2.8887866 2.0897264 1.515812 0.90737945 0.4534021 -0.6196953 -3.8120794 1.1282392 5.707602 -3.296311 -1.7698835 -2.0417607 4.588904 -3.300645 -2.8415532 1.3164455 4.7635884 -0.45461816 2.233307 1.7202806 -0.9727491 3.1989806 -1.2123812 -0.13939571 -3.5059283 -0.13659924 2.261581 0.40796244 -0.76512915 4.2048993 -1.281797 2.0454915 -0.003453672 2.6210039 -1.033149 0.4890443 -0.8957441 3.060384 -0.5956821 -1.3953128 0.95624506 -1.2254814 -0.19403651 6.2579455 4.641002 5.60397 -0.13376006 -2.8505783 -0.048242934 3.6671023 0.10561171 -3.196817 0.36981317 -3.188703 8.326194 -2.0346613 0.70765597 -4.081728 -1.8853602 2.7306325 -0.3701293 4.408391 -2.0747442 -0.04270894 -5.5121493 0.05130665 -0.5718642 -4.5156612 -4.617125 -0.9309772 3.4071882 1.1170944 -1.6059299 -4.084415 -1.3342568 2.9570165 -2.6630752 -2.3056228 -0.50337964 -1.5096892 4.0699787 -2.344368 2.2486398 -0.13706389 0.6088306 4.2294927 -0.34637246 -0.6064293 -3.8211834 -1.2465757 5.4059443 -4.515596 3.7805376 2.1006672 1.230853 3.3033583 3.109031 0.19001725 -7.694031 3.5966158 5.348451 2.1165237 0.27918556 -1.4772773 2.4634013 4.011062 -0.6460504 -0.17212535 0.76961887 2.6002016 3.1689997 -3.73286 -4.3263087 3.707348 -2.3859897 0.6813793 2.1971147 -2.407513 -6.100669 1.7622725 0.45691997 -1.558694 2.7164698 -0.6216533 -0.3979028 -4.5195713 -0.109414905 -0.8894165 -6.2716355 -1.5474901 -1.0263014 -3.358709 7.9032574 3.1744838 -3.161009 -2.7574418 -2.567352 -0.61513054 3.8763142 -0.8098784 1.2879705 -2.623319 -0.32974178 0.041180447 -3.8636549 0.9245924 2.9912093 0.8627732 -3.9194946 0.37745064 3.5333555 0.70096475 -3.8531556 2.8034494 -2.2670228 0.46362406 5.9951677 1.2962526 2.1024392 -2.9270568 -2.2487195 -0.6140671 4.127046 -1.6810267 -0.08363726 0.2008852 3.2163668 -4.6669044 3.2748632 3.655887 1.9382991 2.457671 1.1784306 -1.4331286 1.9816308 3.1713057 -0.82524395 3.2733958 0.45375845 -0.022727877 4.671059 0.04500497 -2.1872091 -1.1595314 -1.576487 1.6381779 4.8200755 -6.9476566 -3.0325952 -2.6464996 -2.7336435 -2.1955938 2.5201848 -3.433677 0.63114613 -0.28607792 0.18969503 3.8358192 3.1858478 0.0022473931 -0.6341872 1.5922672 -0.92510974 0.79707605 0.1752428 -1.5190978 -1.7482618 -4.9315557 -3.7958236 2.02698 -4.635553 -1.5922582 3.9110343 1.4631764 -4.072889 -0.45074642 2.2268598 3.1875947 3.7664442 -0.718577 -2.9183462 1.4954131 3.2311704 -2.421238 0.8410061 -4.0599675 -3.049518 1.3013195 -4.6451097 2.6167746 -5.342846 -3.030342 -1.0459979 -0.5911757 3.1869817 3.0700536 1.8716975 -1.6090053 -0.13724694 6.756753 6.2680845 -5.2187276 0.46939614 3.214852 -2.3470044 -3.078605 -7.327303 -6.118717 -4.204918 4.05049 2.2818892 -2.8062656 -0.53713346 -0.9275178 3.4445407 0.07440252 1.6413049 0.8212867 4.414561 -0.8498776 1.5235605 -3.2126021 1.6540498 0.03122446 -1.3422451 3.449577	Ketamine is a member of the class of cyclohexanones in which one of the hydrogens at position 2 is substituted by a 2-chlorophenyl group, while the other is substituted by a methylamino group. It has a role as an intravenous anaesthetic, a NMDA receptor antagonist, an analgesic, a neurotoxin, an environmental contaminant and a xenobiotic. It is a member of cyclohexanones, a secondary amino compound and a member of monochlorobenzenes.
122198281	6.0743136 8.78119 4.485989 -11.454351 -1.4847064 -11.723265 -6.273439 6.667349 -10.892671 7.8375793 13.428124 -10.129115 5.0260544 -2.059221 -1.0111791 -9.534576 0.43649408 4.4855185 -14.435127 4.4774227 -9.93318 -8.654482 -5.837324 -15.258825 -5.306434 8.829103 8.786482 11.923647 -6.7302847 -11.473755 -2.9391618 -8.875536 -2.9516675 10.074386 12.717912 8.939484 -1.5263532 11.265934 0.7115266 11.460161 -2.6040204 -10.55467 0.6978018 0.8197248 -11.894037 5.2437725 -0.45619184 1.7653217 -5.3719077 4.2538414 12.644727 5.582161 6.6443324 8.805857 3.96171 -5.464382 3.6405363 -0.61580473 0.36717543 -5.149343 -0.04293096 -9.841491 1.6754179 11.546484 1.0983391 2.6524642 3.7666671 -1.300614 4.255932 -6.3472624 6.434967 2.6856494 -8.888549 0.8267906 -6.6055613 1.8702157 -6.9069333 3.8903549 0.84501994 6.153952 -8.492583 -3.5972512 -0.25061816 11.070581 3.6812537 -3.8735368 -1.3752604 4.340774 8.868161 -2.1011543 2.0550652 5.823275 5.1084137 1.3053881 -3.0871503 2.3377194 -0.18512416 -0.8500517 -1.4611565 4.2793803 7.09754 3.607897 -7.086369 -4.3822403 -7.4404817 3.4786193 -2.5261667 1.4459676 2.7808053 8.694839 -6.822106 -1.74023 -12.992651 -3.2444246 0.95782906 -1.2937193 -4.0193796 5.938991 7.3562117 11.531799 14.750156 -0.75099236 -2.2920942 0.025182635 5.7430043 -17.383255 12.15453 13.774708 -2.1264412 6.2963076 13.594457 -4.548641 -6.604122 5.44227 8.751952 -6.0018897 1.7572503 -0.30265987 18.925877 1.4836085 -3.321661 -0.40069216 5.6848354 10.535776 13.611885 -17.644213 -3.3246205 11.012494 -7.5881143 -0.43068805 -0.22662732 0.019272875 -11.0756035 3.0027125 0.40745184 -1.6626785 3.9722233 10.751231 14.417156 -2.062457 -15.005606 7.643136 -2.1877935 -9.660866 8.971907 -5.5857263 8.039672 10.713275 -6.564829 7.4768066 -2.194125 11.37047 -0.5875812 1.5414149 -2.3212123 0.5828417 17.650618 6.995197 -9.091128 -14.166088 7.614143 1.63682 -8.88498 1.9540074 7.6133657 4.39286 -7.193521 -0.26398218 5.32657 10.107401 7.6289835 16.584326 -0.5870393 -5.3936505 -2.2383342 5.7190175 5.8955207 5.3048244 7.2405314 -0.124203205 -4.3748417 0.57940376 3.1585388 3.7596235 0.9587367 -6.301499 3.2506049 -2.2344904 6.062351 0.40358633 -1.819407 2.0259578 6.0299487 -6.991449 5.344589 -2.0507832 -6.880585 -5.7584233 7.9489675 -1.8401477 -1.2887893 10.552303 -5.9105635 5.3557673 -19.050611 3.2629805 -5.975004 0.1989474 -8.819031 8.671045 0.790645 4.6847315 -5.3940043 -5.97841 6.334625 -2.3306637 9.085411 -4.51666 -4.715383 -4.5281167 0.98736525 -1.8068591 0.7052448 -6.5972753 3.648394 2.8659813 -2.1303353 -0.13286102 -8.372487 9.427472 11.6989975 3.3339446 0.25442994 4.7664514 0.1640856 -4.579182 12.092268 -5.9167404 -5.975652 -6.083899 6.5891147 -9.526705 -2.030605 -4.712832 3.8261683 4.9935346 9.570162 -1.3705684 13.819304 -4.0058117 -5.6050205 -1.9502127 4.9722996 6.1608286 5.370218 8.828656 0.13153939 1.3883238 2.6314917 -5.5648155 -9.01154 4.469243 -5.9100833 0.40767732 12.260509 6.116914 0.42554748 0.16974838 9.706776 5.0142055 15.596506 4.6226387 6.252816 -3.5587783 0.90970457 -7.3252597 1.291675 3.3550012 8.669465 4.686051	Leukotriene D3(1-) is a leukotriene anion that is the conjugate base of leukotriene D3 obtained by deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group; major species at pH 7.3. It is a leukotriene anion, a peptide anion and a dicarboxylic acid monoanion.
12696662	0.3561819 2.2610533 -0.1444036 -4.603739 -0.16672675 -3.6118314 -0.89509153 3.6000504 -2.9253614 1.5764148 2.0027757 -6.316935 0.03159854 -1.2828453 -1.3213599 -2.4438055 -0.94672626 1.8295994 -6.142087 0.40227705 -3.8382676 -3.3908489 -0.6836071 -8.09576 -1.7134111 4.269119 0.7728582 5.3090405 -3.5886164 -3.7719526 0.3347003 -2.9477673 -0.2529488 4.5876145 3.9904804 4.394815 -3.3556092 8.120327 -1.8863713 5.113399 -2.081272 -4.3791895 -0.507131 -1.5080177 -6.731748 -0.14883792 -1.3546313 2.1388865 -0.43807372 4.7824244 4.0900946 2.1850379 3.2623813 3.93581 2.7382767 -3.276505 1.6878299 -0.45486987 0.91938734 -2.4485645 -1.098579 -7.4115434 1.8352394 7.8642306 2.226048 0.27065727 0.84477776 -0.1520731 1.4483519 -0.99378073 0.59094644 0.7999083 -3.3475018 3.1166496 -1.7986956 -0.76133114 -1.093204 3.3791163 1.0656059 1.8440884 -4.4040046 -1.7342184 -0.0011781771 4.2176294 1.8309119 -1.7781652 1.6920607 2.3711665 7.4076056 -3.1367 0.3272918 3.167298 3.003323 -0.12858412 0.5924989 0.39500964 0.3005885 -0.2519803 1.5941947 4.0592036 3.2147355 1.8362262 -3.6965768 -1.687279 -4.413611 2.7193494 -0.7789897 1.8233174 1.4777348 4.8551474 -2.8667998 2.1456428 -5.0787683 -0.96390355 0.29261038 -1.212482 -0.402857 2.9307306 2.7236874 6.0892806 5.510178 2.899866 -4.6863184 -0.14332315 1.1286062 -7.3413773 4.3851542 6.580321 -0.6999636 2.3213155 7.133934 -3.6503787 -3.0174491 1.7288594 3.9946833 -1.8559667 1.8376827 2.111721 9.619996 -0.8577629 -4.4344816 0.69560975 -0.23882051 3.9157407 6.71343 -9.84123 -3.5394473 5.7698636 -4.675601 1.2345896 1.6555743 -1.2110939 -5.6323633 2.6724043 -2.3656332 1.8588532 4.4085717 6.478272 8.27838 -0.54875886 -6.363573 1.5134863 -2.8159664 -4.917797 3.535543 -0.022221506 4.756283 5.219908 -2.404338 3.8040152 1.5527809 5.3022957 -0.24087426 0.4160668 -1.9400097 -0.92965144 8.49695 3.962105 -7.675798 -8.264795 1.4037424 -0.31255114 -3.9047775 1.4303204 4.961956 3.3262508 -2.2271597 0.86301744 3.3204343 6.1258073 2.7767737 7.7149515 -1.5688847 -1.3016534 -0.624321 0.9001072 1.4922986 4.4880695 3.275632 0.36976793 -4.5513916 0.16410297 2.1735983 3.1675413 0.57855886 -4.9428563 1.0601535 0.13515249 0.9643335 0.70353043 -1.0106355 -0.09786889 2.064882 -5.270035 1.1458573 -0.87006426 -5.0096292 -0.9030379 5.6049166 -2.1384752 -2.171496 3.4393642 -3.2598135 3.62686 -10.930125 1.0713735 -2.8116426 1.8579104 -4.4482865 4.8354363 0.2976155 1.4930795 -4.0065866 -2.9327977 1.1310425 -0.18647802 6.324463 0.5084139 -2.7220833 0.066740826 -1.2240381 -1.1278176 1.5391848 -1.0052124 2.87987 0.8778607 0.7238522 -1.678514 -3.176125 3.0640059 4.5781198 -0.47923267 -1.4468175 2.1800892 0.18678835 -1.8878341 4.48421 -4.0885096 -3.6467566 -1.9310056 0.97921026 -4.070623 -0.40418825 -1.8265902 2.5177605 0.87335455 1.7678349 -4.2535295 4.3903217 -2.6695104 -2.9086027 -2.0812342 1.0078788 2.0469873 1.8942133 6.1285367 -2.3992505 -2.2895277 2.6078408 -3.0927668 -4.438677 -0.07670626 -0.59805036 -1.2399973 5.338479 1.3576455 -0.19489889 0.33215508 4.5468245 2.910181 5.7661133 0.8480558 4.344359 -1.4691315 0.59301054 -5.981084 2.8729324 -0.36340606 3.5869095 3.6473954	(12R)-12-hydroxytridecanoic acid is an (omega-1)-hydroxy fatty acid that is tridecanoic acid in which the 12-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a tridecanoic acid.
14412557	-2.8016882 3.6755595 0.38465467 -5.176377 1.6467377 -8.327562 -6.999252 1.5829401 -4.4823422 3.4421139 11.684213 -9.202796 4.8391013 9.811239 7.3297787 -1.788131 4.052787 1.1845515 -12.003247 7.1997986 -4.1804705 -4.594419 1.24361 -10.101672 -1.0839783 0.38720942 2.5335183 11.518221 -4.1603527 -3.637123 0.665017 -2.551174 3.1503043 5.111429 2.1223054 5.516006 2.2846038 4.3176866 1.3026367 0.379779 -2.0085955 1.5130713 -0.43324625 -6.7465906 0.9342283 -4.7615533 7.461903 -5.4022474 0.71183777 5.6864266 7.3423557 0.3096248 2.080405 3.677184 -1.0646619 0.362085 -4.356495 -2.122046 -2.232482 -2.0819561 -3.8721051 -1.0451584 -2.0325124 4.217925 0.54112846 -1.6986569 0.8336637 -0.08181118 0.79268306 1.7716377 3.307611 0.2044926 -2.6972141 2.853906 -3.3662112 -3.712215 -8.663268 9.579993 7.810471 8.884827 -1.0165199 -5.326911 -0.94854856 0.6384155 1.7873001 -2.4539495 -4.0902867 -3.8362398 10.808158 -3.5245776 -2.030445 -4.199491 2.1571915 1.5127124 2.849813 0.44802523 2.311662 -0.898695 -5.278138 0.83479583 1.6463797 -5.3344316 -6.7481008 -2.994306 2.6392746 3.4993448 0.068338096 -7.833213 3.0515888 2.079733 -4.867779 -3.47545 -7.023246 -2.5452416 7.510452 -3.545506 2.6822593 1.9610283 0.4492524 6.445031 5.396188 -0.93965423 -3.6318307 -1.6396163 8.49047 -10.206192 6.0048513 6.404096 -4.2397184 3.2805886 4.268593 -0.3457375 -9.31808 1.039789 8.060676 4.3134165 -2.3358843 -4.210992 6.4716797 7.007028 -3.39454 -0.3059983 -1.0087608 3.5833857 9.74063 -11.343884 -3.0108821 2.1452632 -6.36209 2.7366986 7.6962943 -3.4764116 -11.780593 3.8477967 -2.9766457 3.2745726 5.0911493 1.370738 3.3488002 -8.063369 -6.023413 0.4986004 -1.2754714 -3.9384124 10.879447 -3.2228491 9.574309 7.2195606 -4.2364674 -3.3096027 0.43231043 3.7417936 4.965343 -0.41229936 2.7562494 -2.171164 6.4043803 2.1216989 -7.9733987 -0.83550525 7.506789 -2.532261 -8.393882 -2.6986985 5.2074337 -1.4006125 -6.960264 1.9898254 -1.1973822 2.371557 5.309166 -0.0473328 1.9808891 -1.2570236 -4.351476 1.7047844 5.6445856 -2.236364 1.8952674 -1.010242 1.1972095 -6.943257 3.4083054 3.747378 -1.0710233 -1.6705235 -0.8496637 -1.3694882 6.329325 2.6625922 -2.7761297 6.180401 2.9006817 -2.8307576 4.8812404 0.41570196 -3.1174457 2.9270098 0.60713595 -2.6210113 4.161181 -4.4969654 -8.201317 0.6601259 -7.469816 0.6353189 5.8151536 -0.3980134 -0.32527673 -3.2014773 2.525667 9.900128 -0.5390183 -4.949928 -2.834503 0.39878374 -1.8958905 -0.027127981 -0.84766936 -1.6363066 0.9066869 -3.107793 -1.3633068 -1.4402206 1.8734162 -0.9877424 1.625371 -1.0747232 -3.3118408 3.4522455 1.9470006 6.2707677 4.226721 0.6721529 -5.001606 -2.1098533 3.4112468 -5.712019 0.34616286 -6.099305 -0.23091036 -6.939024 -6.556458 2.2331486 -6.077293 1.1638732 0.7952871 2.246046 1.9542779 3.2560046 1.0041122 -3.825396 1.6524663 8.60073 7.7247868 -3.6897295 3.3600655 6.254795 3.5733814 -0.32854682 -10.313455 -5.064225 -6.6623445 6.5284696 7.1523733 -2.9272473 5.802189 -0.19710618 6.41876 0.46116495 2.1519308 1.5173672 6.1115932 -1.6273243 2.4040987 -4.2206635 1.8460059 -1.4251456 3.3309634 6.167217	N-trans-feruloyl-4'-O-methyldopamine is a member of the class of cinnamamides that is an enamide obtained by the formal condensation of ferulic acid with 4'-O-methyldopamine. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of cinnamamides, a member of guaiacols and a secondary carboxamide. It derives from a ferulic acid.
91850082	-1.4374859 6.573245 3.9174402 0.4244218 0.8858209 -17.233475 1.5534585 -0.8578303 10.702007 3.0443606 -1.4710854 -5.0317535 -7.988377 6.8271456 3.8830383 -1.3760723 4.33039 -6.55914 -20.563519 9.076386 -4.3029375 -12.541453 -8.776035 -4.339678 -8.220132 2.6491082 1.5448529 4.2589564 1.7237074 -4.840096 1.367829 -0.6607525 3.2377489 7.3009424 14.560017 0.091272965 -3.840092 7.671244 2.1205711 0.08845439 -10.234194 2.5234985 -1.4097989 1.4761301 -2.6171482 0.8399503 -0.31240767 5.1206374 -0.86525583 17.130165 5.4702725 -2.067902 7.735358 -0.13341254 12.233904 0.7751868 -3.2735438 7.3361526 -2.4381719 -1.3316545 3.473248 -6.4349594 0.569746 4.4495955 -4.510977 -0.6451804 2.7096288 3.9366863 -1.8923613 -7.2836633 1.2831291 4.121378 -6.485106 3.9771228 1.2933872 -4.8644834 -12.36065 9.740384 -1.8004444 1.3637407 -5.9911947 -6.51747 -3.9001155 1.8533571 3.3445852 -0.9163459 8.311898 2.0483537 5.6208835 -3.3015268 -0.5849832 -1.3800513 -0.14386643 1.7876015 -0.33531216 -3.903972 7.4713297 3.097991 -0.16141176 -2.9865088 7.0086927 -0.2802006 -11.253563 -0.23803946 8.493072 3.6431854 0.37788266 2.8496912 1.9986479 2.4855456 -5.6357207 4.9028273 4.486587 -2.5732243 11.979339 -8.028173 -3.7825074 3.5845575 8.819235 6.110908 8.100464 1.9373224 -10.350738 -3.3796158 3.7128315 -15.548106 11.785038 6.478712 -10.620242 6.7340317 -0.5926229 3.5804396 -8.466797 11.338956 18.215624 3.8320508 5.391225 -2.3550231 11.625655 10.810101 -6.3723984 0.8350409 3.8618982 2.678613 18.176285 -4.7064443 -7.28324 12.334851 -10.280868 2.1327953 8.703411 2.8027415 -8.077881 2.8117614 -0.60600805 5.7890415 14.796816 7.421427 15.313517 -4.042283 -14.028403 1.5736194 -6.207472 -0.9722417 4.66756 -1.9992158 23.590239 5.584299 -7.0584645 -0.14801425 6.646129 9.03724 6.680348 -2.5363872 -2.1207194 1.9403056 9.805957 9.034957 -1.9922568 0.2594002 -9.099349 1.5498705 -8.710959 -0.35608757 1.3199137 -3.4308257 3.8826811 -7.6151414 1.7395059 -1.7238688 5.902849 4.4769707 1.7484324 5.302132 0.7221008 7.005145 1.1046791 1.3642669 1.4972541 1.16759 0.96072 -0.87185854 4.4540524 9.887479 4.4425874 -0.96285516 -2.5998867 0.07292616 -0.025442723 6.6830163 2.5356472 -1.2734144 -6.864937 -2.8698628 -4.678679 6.709279 -1.8694532 0.87652063 4.476974 -6.3915105 -1.9369222 -2.265652 -0.049320772 7.927948 -2.702282 -8.650939 -8.032917 1.146948 4.5642705 2.1348348 1.1382021 1.674978 2.8899558 2.6329987 -2.9152212 0.38795137 9.899615 -0.0683036 -10.500328 -4.984873 -4.1482663 -2.8804564 -1.9620059 -0.4558124 7.7063007 2.3104453 0.8035198 -5.95472 -1.6236228 -1.8526735 2.5409093 3.0066757 -5.654485 5.097193 6.671944 7.970671 -0.2638049 -12.345539 -6.3951206 3.2048857 -6.69077 -4.462781 2.3695674 0.264062 1.3505148 -3.4132788 6.7396603 2.9126477 6.6756606 -0.4824998 0.38535154 1.3886657 0.288988 0.17637779 12.398621 13.051079 -0.32364333 -5.665945 5.762554 5.074441 1.5690957 -3.363326 1.101038 -0.8006109 7.9421678 -7.1391478 -5.016153 -4.3313975 9.742974 3.6299512 2.4351676 -4.5761003 14.725154 -0.68930113 3.5771785 -11.207775 -1.2378445 -3.274611 6.4018884 3.5071743	Alpha-D-Glcp-(1->6)-beta-D-Galp is a glycosylgalactose consisting of alpha-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-glucose and a beta-D-galactose.
39729	-5.486725 -3.0163374 -2.8506157 -1.2870555 0.28038284 -6.2260194 -1.96115 5.649416 -0.60776997 -0.5257194 0.10895482 -7.139279 -1.4252383 10.447563 6.8916845 1.618197 3.469666 -0.033117242 -11.936532 1.5202744 -6.531046 -2.7193751 -0.12806073 -4.6594195 1.1879251 1.5656338 -6.3611197 8.995491 1.7165883 -1.0252894 0.72934157 -3.3418264 7.751833 3.152191 1.0237961 1.3131205 -1.8982022 2.3120236 0.66495067 -5.3421354 -1.4983679 -3.2750201 -4.463002 -7.6898136 2.965001 -2.723264 7.8937483 -2.937591 2.1534202 5.063867 3.7638593 -4.683552 5.6181593 8.496855 0.060820714 1.0067859 -8.494362 -2.974022 -2.2242463 -2.3065476 -2.2416177 1.76406 -1.829236 -2.5246096 1.3355484 -0.85006154 2.2453 -3.276004 -2.5477116 6.27429 3.8786745 -2.1842086 1.4456401 1.0089036 -2.2182732 -3.7979589 -2.4263287 4.7448783 13.641084 1.4365647 2.65792 -3.573748 -1.0144203 -0.77149594 0.81963 -3.565764 1.2389758 -2.955862 8.989052 -2.250982 1.4499644 -5.5635824 -0.9280608 -4.719548 0.3550774 3.8445969 -0.2929356 -1.2784572 -0.8472828 1.1567979 1.2865119 -4.596851 -7.202901 -3.2050548 2.7850633 2.798038 1.3892326 -1.4876193 3.7826164 2.5416477 -4.6856275 -0.95069855 -2.186572 -0.39731884 7.5499024 -1.6867545 0.89462364 -1.7458632 7.7840643 6.833451 3.4975922 -1.6777203 -6.600927 -0.8188206 7.009691 -7.9308267 5.0282164 4.290135 -4.6734715 4.865699 1.3345307 -4.8639035 -10.880956 0.59837496 9.260769 8.646455 1.5733345 -6.563756 3.7705514 6.2889657 -4.133609 -1.1840852 0.0021477547 4.7585163 7.7445493 -3.4321249 -1.886629 4.149068 -8.679142 -0.7728989 4.0190606 -4.6291676 -15.810672 0.07980709 -0.8147843 0.37238425 6.349995 -2.503491 -4.6050863 -1.5454518 1.8612018 -1.3655837 -3.342197 -3.154595 5.466393 -2.2616997 5.1693377 2.581329 -0.5374408 -3.932921 0.72649634 3.3121233 8.576851 -8.939293 5.71718 -3.5712252 2.290507 0.05767146 -3.1415076 4.9635 2.1257014 0.24873367 -3.6395283 -5.48872 5.1249466 -2.2010794 -6.3972073 2.8348656 0.39918378 0.8998931 5.367321 -4.413586 -0.021429375 2.6522224 -8.607169 -1.408092 3.4762466 -4.930881 -1.4194865 -0.41756767 3.1987948 -8.695842 7.20541 1.3175378 1.5757197 -2.6783242 -5.065263 -4.4406433 0.66515785 1.4607686 -7.292334 8.050614 1.2718244 -0.14985406 7.2473774 -0.4272455 0.6404332 2.613284 -1.4320117 -0.9538047 7.129585 -9.401702 -4.3801093 -0.02837824 -3.8268545 -2.3505993 5.2180314 -8.939291 5.957696 -5.948358 6.142327 4.8531127 6.9514647 1.8153119 -1.2184229 -2.4356296 -2.35148 2.6497483 -0.88067675 -0.30213127 3.679879 -10.769592 -5.32638 3.806667 1.850766 -0.85609806 5.1296206 0.8094301 -4.8420362 1.8445728 2.4340763 8.040388 9.300386 3.140176 -4.175088 1.1986723 3.1395211 -8.798387 2.811929 -7.4687486 -0.17835408 -2.4763746 -2.2032437 -0.6329371 -10.991723 0.55745703 -2.41602 1.3791776 1.188509 2.848475 4.9412303 -7.5648017 1.815466 14.980719 12.244444 -5.3223953 3.5270221 6.392159 -3.2209597 -3.0550086 -11.315964 -8.651864 -10.889868 3.3724728 4.562611 -7.4818473 0.28437158 -3.8088017 6.3243303 0.8057778 -0.53083944 1.2804701 8.549997 -7.6611667 5.481056 -4.015065 3.7008927 1.4319991 5.436785 1.8766633	2,3,7,8-tetrabromodibenzodioxine is an organobromine compound that is dibenzodioxine carrying four bromo substituents at positions 2, 3, 7 and 8. It is a dibenzodioxine and an organobromine compound.
71768167	2.7749746 4.0618315 1.1759907 -9.150468 2.7927902 -6.540012 -1.9992888 8.511541 -7.2336206 3.8625712 5.896477 -12.439099 1.3895339 -5.013495 -3.0705388 -4.9241796 -3.6563268 7.196237 -11.671688 -1.0526797 -7.8645263 -5.658261 0.42714083 -18.404406 -3.0003538 11.07563 0.9311829 9.787616 -7.898813 -6.001804 1.6177871 -6.261688 -0.25152904 7.6523557 7.770881 8.259392 -7.833219 18.637386 -3.6169832 10.879189 -3.6834102 -12.416435 -0.79275 -2.1554158 -13.03912 -0.4002599 -4.2712517 4.4794197 -1.1652871 9.126048 8.865999 5.521653 6.8278575 7.6877446 6.5434465 -9.564229 2.284528 -1.4635739 2.0699706 -3.7146947 -3.304066 -14.910524 1.7874162 16.747337 8.49236 1.1840407 -1.3120303 -1.5809891 3.1146407 -2.5207791 -0.23308927 -3.1591425 -5.201087 8.422027 -2.793841 0.19767304 -0.19532342 6.993244 1.3575 1.6057361 -9.90052 -2.8197563 1.1494254 9.031668 3.1844468 -1.6737876 4.453268 4.2847624 15.866066 -6.962485 3.9528632 8.586295 7.1552424 -1.5496773 1.6685156 -1.2477009 1.1390034 -0.88117033 5.9015827 11.106888 7.4818115 7.037726 -6.8386855 -1.555766 -11.159179 7.2204666 1.3775265 4.146468 4.7980037 11.658102 -5.9781895 8.232402 -9.715326 -1.6579826 1.7406307 -2.3860497 -1.1710422 5.5060806 8.363093 13.344378 14.670149 6.3697705 -10.782612 -1.2695601 4.1417756 -17.652552 8.528779 14.018269 1.5299056 6.3480515 15.5779 -9.082762 -5.1549354 5.1560006 8.978293 -3.453108 6.3617167 3.9685407 17.937376 -2.767751 -9.722972 2.2718291 0.77638924 6.984069 15.039073 -19.900166 -7.573051 13.783146 -9.838635 2.250521 4.390224 -0.90414107 -8.350097 4.295258 -7.1060057 5.522204 8.88345 13.499235 18.149237 0.5905618 -11.957564 3.0152733 -7.498445 -9.856306 9.614542 2.1791425 8.269821 12.272796 -5.3858 9.228654 4.6105595 12.056581 -1.9098351 0.7508207 -3.5924923 -1.3556706 18.574223 7.173345 -17.982834 -18.788532 2.1487238 1.0781765 -7.199242 2.1753154 10.222925 6.8075027 -3.1163554 0.2777532 8.202421 12.725414 3.6516142 16.6469 -4.4651747 -1.4860702 -1.2491329 2.3334165 0.28427595 9.539555 7.1569414 1.4865214 -9.898705 -0.8939272 4.422055 4.174822 2.189005 -11.65605 1.4041811 0.56950164 0.61209834 1.0415412 -4.685383 -1.441149 7.206667 -11.96323 0.93681145 -1.7362096 -11.250644 -2.32744 11.809603 -5.7649856 -5.2098026 7.7175384 -6.8460073 6.237555 -24.504053 2.6889477 -7.261458 0.77947277 -9.384043 11.390954 -0.66639745 3.0636387 -8.033485 -5.191147 0.6893686 0.13546136 14.095907 1.1288176 -5.541368 2.137281 -2.070106 -4.895338 4.596318 -2.6851037 4.743484 4.6241903 3.5711794 -4.4449067 -6.1006727 9.500942 7.984508 -1.5060146 -2.3323076 4.289132 0.7183503 -3.9518642 7.514799 -10.689184 -9.109881 -4.9473267 1.2446984 -7.797311 -0.7293573 -6.031443 6.771561 -0.3732582 1.7378125 -9.92338 10.392906 -4.5268636 -6.930124 -5.6031194 0.9288418 3.6987023 0.9115159 14.10773 -6.467319 -6.169463 9.410725 -6.479989 -7.701784 -2.3977838 -3.805349 -3.3890655 11.822299 4.8210545 2.032452 0.02396737 8.441827 7.9005256 11.115014 2.4329627 7.602361 -0.3492322 3.6342921 -10.298225 8.2010355 -1.5671461 6.7693696 7.005537	(R)-2-hydroxyoctacosanoic acid is a 2-hydroxy fatty acid that is the (R)-2-hydroxy derivative of octacosanoic acid. It is a conjugate acid of a (R)-2-hydroxyoctacosanoate.
10455	-0.5788386 0.91823393 -1.7545989 1.226363 2.4430544 0.1145543 -2.3956504 0.8061621 -3.065615 4.1790237 2.86793 -4.891274 2.0852888 1.1491464 0.26316187 -1.656591 1.4577821 0.2611501 -6.121707 1.6510953 -1.7826362 2.1394799 -2.0218966 -3.6419928 -0.8158648 2.2399082 -1.5181028 1.6647558 -3.977685 -3.2509 -1.7223105 0.74155474 -0.6380145 3.744793 1.558727 -1.1312581 -3.3860083 4.462066 1.622611 0.42866832 -0.27290398 -2.4238257 -3.208135 1.7598646 -4.5291395 -1.7053107 0.4841751 -0.9181257 -2.963444 0.69150996 2.0317237 0.44632167 1.9550853 2.4799993 1.9486035 -0.9406146 -0.88968587 -0.11593276 -1.1907701 -1.9073094 0.42765528 -2.0608654 1.3327972 3.173105 0.5716021 0.84448516 -0.7802054 -0.14411914 0.004559621 0.9482484 1.3545051 -0.012920829 -3.8645182 1.5431286 -1.3605809 -1.1529912 -1.7939738 -1.208458 2.5723171 2.5334287 0.1314293 -0.72113925 -1.9569223 5.66334 -1.4787332 -0.18567297 1.6384377 2.073963 2.9125853 -0.42927647 -0.38730335 1.61255 -1.1457865 0.47746426 -2.0262454 -1.3937262 2.3512504 -2.8428764 2.1426604 3.022873 1.070816 2.7845273 -1.1570616 1.7673298 -0.9573652 1.5021248 3.5559332 -0.9224066 0.70140207 4.5431366 -4.0768943 3.121836 -2.9969523 -1.3540403 -1.8690908 0.8376573 -0.25259835 -1.2676722 0.5521648 2.3493388 3.3869684 -1.1244867 -1.9186759 -2.3539743 2.302381 -3.0756636 4.345459 1.6212524 1.7324096 4.519467 3.4569917 -4.5348973 1.1356611 1.7182475 -0.08617729 -3.3557875 1.2246164 -0.45150036 2.2659762 0.32573217 -3.0282938 0.5234299 4.68419 2.0211055 4.2649918 0.0024489462 -2.276151 3.26251 -4.693742 -0.16282195 0.4978199 -1.5257978 -0.47546434 0.040068474 -0.844284 0.13186991 -0.54789567 2.957839 4.1730366 0.9202726 -1.5447325 0.7911274 -2.8124285 0.23312236 4.1188374 -0.20801616 1.6208968 2.4838958 -0.0015624389 -0.24590793 0.4687262 1.6375012 0.35213968 -0.8355443 1.7122757 -1.1064291 5.493526 0.18098621 -3.2735054 -3.2139254 0.87239397 2.5095453 0.7552693 -2.5155902 3.5311356 2.0740087 -2.7885802 -1.066742 3.442926 1.3832095 5.85583 3.349895 -0.46667126 -1.0631539 -2.6398277 1.2831101 -0.8165266 2.0283635 3.249877 -1.3292005 -2.359813 -2.5856433 2.0392852 1.0339541 0.41176486 -2.167084 -1.4166489 -0.91412455 1.7866024 0.7583016 -3.6536565 3.767833 2.9400039 -0.9164378 1.9895049 2.3878086 -1.7346048 1.9616506 1.7832068 -1.5707642 -1.1928767 -1.2223508 -0.56597716 0.2959627 -5.59302 -0.033655543 0.3662582 -3.3101373 -1.2704091 1.4631019 -1.0638976 2.7911484 -1.6957381 -1.8980423 0.086166754 2.8330889 1.4012127 -0.769207 -0.041316636 -0.493244 2.2709446 -2.768271 1.9224072 -2.017754 -1.9577277 0.18937582 3.81286 -2.1516316 -0.35345492 4.0369663 -0.004758477 1.2724494 1.3310694 2.5606396 -0.44397527 1.5787988 2.5257921 -5.1429615 -1.6103909 -1.6422157 1.651025 -1.8820337 -2.370109 -2.2947407 1.142842 -0.6830238 1.8215797 1.5437093 2.4112332 0.1984858 -1.9152029 -0.584244 2.695549 3.397202 1.3499597 -0.29734528 0.4555961 2.3419213 3.0860946 -1.8634955 -2.408833 -4.2520704 -4.381454 -1.4186 4.8583736 0.65705466 1.8867081 -0.3589196 1.4362346 1.1694036 3.0995247 -0.1227248 1.9189247 -0.46167672 1.9648645 -0.8066932 0.4639882 2.7371597 1.9931517 0.07580452	Iberin is an isothiocyanate that is 1-isothiocyanatopropane in which a hydrogen at position 3 has been replaced by a methylsulfinyl group. A glucosinolate hydrolysis product found in many members of the Brassicaceae family, it is a quorum-sensing inhibitor (QSI) of the bacterial pathogen Pseudomonas aeruginosa. It has a role as a quorum sensing inhibitor, a plant metabolite and an apoptosis inducer. It is a sulfoxide and an isothiocyanate.
122198239	4.295927 11.592569 2.8646183 -12.033014 -2.2072976 -14.854782 -5.621386 6.6477 -9.021395 8.725792 11.26418 -9.600206 1.6274515 -1.5339422 -2.4632046 -7.8368573 1.8668357 3.3155138 -14.20138 7.2248583 -13.641107 -12.951592 -8.76581 -16.4996 -6.289164 11.7872505 9.708651 14.339882 -5.7556696 -12.67534 -3.6668682 -12.604499 -1.2963884 13.291426 14.263429 8.7613945 -1.4867712 13.30604 -2.7768323 14.3377695 -4.42551 -9.979971 3.2982986 1.7678453 -15.735467 1.6081067 0.76360714 2.4338658 -6.0700316 9.158845 15.413463 3.6246612 10.129079 9.308497 7.992043 -4.01591 6.095222 -0.64161503 -2.0438147 -4.298061 1.0214251 -10.666888 3.0697439 12.193021 -1.9441425 1.573113 5.2165217 1.5290004 4.33372 -6.9466405 4.3640814 7.0583625 -10.467173 -0.32524586 -5.695248 0.039568283 -9.039959 4.565378 1.2447116 6.1136155 -11.47256 -7.974601 0.1116379 10.1388 5.808289 -6.196258 -0.84931594 5.8484735 9.268434 -4.646345 1.0139253 6.797162 3.6024332 3.0155413 -6.078741 2.8589478 -0.66883886 -1.5338587 -2.9048626 1.2549276 6.3340406 1.5029345 -9.91713 -6.362159 -3.5669665 1.8983129 -4.634657 -1.5800947 0.62333596 12.670211 -11.058275 -4.584396 -12.483074 -0.71753263 4.0561857 -3.0352907 -1.2313818 5.9670234 8.505444 11.124071 14.975551 -0.18287686 -5.4037757 -2.4501984 8.670763 -19.6032 16.933064 17.486368 -5.2934694 8.510625 17.705267 -3.2025568 -9.317863 7.0981164 12.282488 -3.2118387 3.3385675 0.34118152 21.354778 3.3625245 -1.3926849 -2.1576772 4.4926867 15.42035 15.205376 -16.902252 -2.2282429 12.502383 -9.430173 1.20216 1.9943 -0.045709997 -14.160116 1.2628666 -2.4230072 -1.1019971 10.049442 9.756018 15.387852 -5.996682 -21.350634 7.0558286 -4.519733 -12.351607 6.512503 -10.867743 12.711126 10.323014 -11.280609 6.758672 -3.3602672 10.978105 1.2993222 1.4549092 -0.47819096 -2.9385931 17.644783 11.554781 -10.110042 -15.168786 9.612487 1.8987944 -11.706641 4.570148 9.503571 2.8982275 -7.2562547 -0.10163243 7.806286 12.667613 10.555958 18.37819 0.882467 -4.8505025 -6.7446103 6.570675 7.0656075 7.3048687 6.1977944 -0.6168964 -7.026913 -3.966365 5.1708426 8.358407 1.8764901 -4.717061 4.938471 -0.79355276 6.0796275 3.126576 -1.0383787 1.0334249 5.1948504 -9.587937 6.258169 0.55978733 -9.879744 -8.010401 5.087088 -2.327688 0.6391971 8.567929 -7.238839 7.713141 -21.015047 0.41854888 -6.504988 2.0871882 -12.073978 7.2247453 1.8426408 2.8834345 -7.3977904 -7.1516404 6.4623604 -0.1786963 13.616908 -3.4906664 -5.2620106 -2.808731 3.9989944 -2.4042642 -2.0201194 -6.2476053 6.1703568 -2.3704786 -1.6238465 0.8277383 -8.923024 7.3625784 16.263453 4.834237 -2.6703067 7.1037455 -0.42444476 -3.647675 17.558807 -8.99999 -4.6426263 -5.4092813 6.2531743 -10.471141 -3.3441944 -4.4551206 2.464991 3.7687392 8.956557 -1.1313287 15.852982 -5.3955183 -6.5248313 0.35856873 6.7011523 9.444976 9.126695 6.472801 1.1300422 -1.5887777 -0.49572614 -7.7565293 -11.985696 2.9114501 -4.709039 1.0039611 13.5076065 2.7968872 -1.813502 -0.72487324 12.065413 3.581818 16.997078 1.536159 11.678128 -5.0026374 0.16832641 -11.54867 4.2535706 0.18293914 10.050324 5.6262736	(S)-PGJ2-S-glutathione conjugate(2-) is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGJ2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin J2(1-) and a glutathionate(1-). It is a conjugate base of a (S)-PGJ2-S-glutathione conjugate.
57782	-2.1469867 4.3143306 -2.7279408 -2.820674 -0.96646786 -3.7659993 -4.840295 5.417528 0.9429827 0.835281 4.0493464 -10.987051 -2.2012377 10.274887 -0.6846306 -3.2766187 3.0913491 1.7316407 -9.267512 3.3327706 -5.79623 -0.567098 -5.3911467 -4.332818 -2.7855465 -0.97066915 -0.22643544 5.680791 -2.6078851 -6.2643223 2.1516204 -1.5067446 0.6902584 4.4174767 4.875855 2.602877 1.5308547 2.3592348 -2.1103053 0.042828053 -0.4742157 -0.9760914 -1.0043935 -2.357309 -6.8317137 1.4070306 3.5660448 -0.6421433 3.142346 0.22847481 5.6314664 -0.5830817 1.9704812 3.911411 -1.911174 -3.1417317 0.89915645 -4.8256097 -4.2323637 -4.9053006 -0.45687664 -3.896721 1.7417505 4.7589154 -1.6148444 0.16250397 0.9015027 1.9785862 -0.67539394 2.9124851 0.14878291 -1.3882895 -3.8876896 0.27002022 -2.679836 -1.2428342 -2.3961601 5.526001 5.5722327 5.6616745 -2.0651815 -2.665934 0.676336 6.411847 -0.8667821 -1.0301765 4.686705 1.3978915 8.357889 -7.1820774 -2.6636307 -1.2148539 3.3154633 -2.0039816 -2.5573266 4.756577 0.11074784 0.38945293 -0.41793203 3.5355232 -0.42394173 -0.8100207 -5.5338917 1.299705 0.029053926 0.7842452 3.26589 0.95554817 -2.8934882 6.183588 -2.4665527 -1.1089616 -4.4843116 -3.7099214 5.6932435 -2.3676364 0.34302825 3.0886333 5.6335325 5.7682505 3.6361706 -0.32417876 -6.9062996 2.443858 2.4449759 -4.7894125 8.914981 6.3325214 0.23147024 4.4526997 6.6213818 -0.7666577 -7.3795805 3.2863941 9.319538 -0.33535665 3.1194105 0.96182054 6.992771 5.3549886 -1.2495186 -0.77154434 1.1841934 4.6490293 8.409974 -4.308454 -4.0138965 7.644116 -5.188183 -1.1061171 5.4889746 -2.6899388 -11.136876 2.1976104 -3.1000853 -2.274094 3.7285664 5.3782973 5.2648664 -2.927028 -2.7217586 0.6626236 -9.437939 -3.9880347 2.8120708 -6.792022 9.952787 4.041461 -2.3530712 -0.4497649 0.68773353 1.7951562 6.4577856 -1.6243534 0.78724307 -2.5432148 3.7432573 2.3972197 -3.992662 -1.5790994 3.7372754 -0.915253 -1.3761852 -1.7180662 5.778996 -2.3218899 -2.4957974 4.887813 0.6354128 1.787487 7.6729445 2.1673322 -1.0232149 -2.116852 -0.9260346 0.27856886 -2.7207959 -1.3943826 0.5980932 1.8572475 3.309838 -3.28215 0.00019590743 1.2291168 1.0978091 2.3510208 3.2414997 -4.9910374 4.942324 1.2224158 1.9277754 2.4132626 2.6515687 5.578465 0.7746481 3.2192373 0.46136838 3.46477 -2.4347026 -1.592304 0.40553224 -8.641861 -3.987034 -1.8342974 -7.8859444 -0.3966756 0.7305944 -3.8657594 -1.4944984 -1.5035783 -0.5096523 3.678707 -1.7025721 -1.5908043 0.8909509 -1.4204901 2.5350568 0.58626324 0.38398886 -0.06965658 -0.8026844 -7.461445 -4.1291394 -1.5063813 3.8275466 0.5926859 2.8066955 0.2721823 -4.4799867 0.50690615 6.6066713 3.3477783 4.848143 1.0119911 -3.791515 -0.029946685 2.7148316 -5.074677 -1.1414953 -3.844607 1.2644347 -3.5252514 -4.355088 1.5520229 -1.2982484 1.5380851 -0.001381889 0.7141961 2.0527298 1.1202195 3.1168525 -3.6060386 0.004335569 4.303166 8.079389 0.8500913 1.448193 0.004868895 -1.9650216 -3.558763 -5.3692646 -0.60746026 -3.912447 2.253269 4.089791 -0.51577556 -1.1415342 -0.49578184 1.5932283 0.854248 3.0915165 0.66610664 8.056002 -5.7712793 0.8649286 -6.185283 -0.13072887 3.0224307 1.0325446 1.7155628	1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione is a dimethylxanthine that is 3,7-dihydro-1H-purine-2,6-dione which is substituted at positions 1,3 and 7 by a 5-hydroxyhexyl group, methyl group and methyl group, respectively. It is a secondary alcohol and a dimethylxanthine.
207	-0.52648646 2.0855 -1.3236558 -1.8928909 -0.7563547 -3.2761116 -0.021465832 2.784092 -2.1764288 1.788597 2.0692515 -4.1009846 0.5285697 -0.058971673 -1.1564 -1.7622327 0.22814813 0.8407043 -5.1100907 1.6007184 -2.3968205 -2.7296522 -1.5434091 -3.2717323 -1.6087039 1.8073881 0.56703573 2.468487 -1.8028331 -3.0756545 -0.30081096 -1.3118961 0.97188824 3.042499 3.381207 3.275569 -0.90310997 3.0563731 0.06801337 3.241702 -0.73263204 -1.5692308 -0.6973375 -0.63821214 -4.0581703 1.8789979 -0.10960001 0.8011569 -1.8148676 2.0821488 2.219674 0.8137701 1.0859618 1.2371776 1.5552377 -0.50252306 -0.5530124 -0.38442093 0.015514821 -1.4110787 -0.7945888 -2.7113647 2.1056998 4.193296 -1.8019085 2.3376713 1.417989 1.203893 0.9991873 -0.7054053 1.5223508 1.7338879 -2.4420455 0.7654769 -1.5833911 0.060092524 -1.2485839 1.4730841 0.54677385 2.6296828 -3.4817 -1.6076305 0.3684293 2.4080622 1.0600853 -1.6322505 0.002254814 1.3431073 2.4109619 -0.7656189 -0.25487566 1.3656212 1.0302032 1.0757438 -0.7396917 0.18010053 0.23545025 -1.0805608 -0.39657804 0.41805887 1.8952657 1.3847383 -1.9408602 -1.6764318 -1.7789173 -0.071290314 -0.5931467 0.59730965 0.4859197 0.9586926 -2.0537806 -0.84668726 -3.680856 -0.39316255 -0.2855416 -0.6581637 0.8604464 2.1016974 1.7961731 3.5651011 1.8578331 1.1103642 -2.0762389 -0.7158494 0.60267097 -3.5913472 3.6115558 3.967674 -1.5632219 0.07353699 4.214853 -0.31833884 -1.967329 1.4119178 2.7603917 -0.9230567 0.09727734 0.28827462 5.8566403 0.08440574 -0.9701652 0.3680769 0.75324374 2.7871573 4.0796905 -4.497977 -1.9914622 3.2014089 -2.8445127 0.3279332 1.1788315 -0.8192441 -3.7237198 0.7337688 0.06891885 1.3439237 3.3868575 2.1234295 3.4555068 -0.7004638 -3.6619315 1.7820776 -0.7513273 -2.3957603 1.3186028 -2.1378126 3.3839924 2.7128365 -1.619227 0.3923404 0.06767103 2.6369221 0.6045792 -0.0015480518 -0.7037628 -0.8085407 5.722128 1.8877417 -3.5558586 -4.6262016 1.8067333 -1.2260916 -3.1191938 0.16827214 3.0775218 1.9269046 -1.4453086 -0.72153914 2.2219381 1.4149499 2.4949427 4.003888 1.1963341 -1.9144567 -0.97989935 1.6080675 1.190038 1.6396883 1.3040669 -0.5492173 -3.4866526 -0.6264563 1.2475848 0.8435715 0.6567222 -0.84537315 1.3419118 0.42918062 2.1639454 0.9859473 -0.031598587 1.2314767 0.80344343 -2.0280788 1.2620487 -1.1146947 -1.5320196 -0.5393008 3.1396377 -1.0274626 -1.7350634 2.5827062 -2.3743484 2.3383412 -5.2948356 0.9610337 -2.8375032 0.44959652 -3.041048 2.4274154 -0.0734337 1.7294688 -2.1080456 -1.3642508 0.8043855 0.28991795 2.4916334 -1.3625333 -1.0479964 -1.4349998 -0.7483245 -0.2335717 0.3525156 -0.35388118 0.23685537 -0.716287 -1.0594249 -0.5276441 -2.0208907 2.0773268 2.915945 0.72064805 -0.47861165 2.236507 -0.38608775 -0.5442277 3.3162026 -3.2112584 -0.03893537 0.3904696 -0.05373255 -2.8132424 -0.61659175 -1.250518 0.9662275 0.66374 3.1380246 -0.11152375 2.8897495 -1.108333 -2.1731308 -0.55307454 0.7746673 1.3813769 1.7702371 1.6439329 -0.38748094 -0.40716112 0.68257797 -1.7739207 -3.7434294 -0.45419997 -0.61136544 0.13033834 3.4467266 -0.73597723 0.4751379 -0.07814515 2.7613251 1.5465643 3.3961244 -1.0968046 2.079236 -1.179 -0.7824007 -2.0003889 0.9587271 0.36376613 2.012453 1.3987775	Allysine is an alpha-amino acid consisting of lysine having an oxo group in place of the side-chain amino group. It is a tautomer of an allysine zwitterion.
15411208	6.0980372 9.214575 -3.2756214 -3.806586 -7.131949 -6.634956 -8.632506 -0.45200312 4.434792 8.715888 7.3372316 -7.367417 -2.2197142 17.716335 1.2748686 -2.2069054 13.476112 -2.3451433 -15.588109 7.8924847 -7.31859 -13.330005 -11.492419 -1.3329651 -11.49251 3.3586757 2.292738 19.704525 -0.8315208 -7.101039 3.0037985 0.24763107 -0.6631088 8.483281 14.396372 1.2040056 0.07406318 5.0379467 -7.7111044 -1.6243682 -6.1352944 2.5908494 12.454461 -4.449074 -2.332051 -6.5624785 4.155021 -2.4176261 -1.2095947 7.47795 8.587949 -5.2487564 7.275464 -0.2975572 3.006722 8.145956 0.27862585 5.7786164 -1.9914501 0.0420026 7.192356 -8.58395 -4.8628016 12.348015 -3.8653429 -2.8002105 5.05161 9.101691 2.741538 -5.1641536 -4.6730547 2.5928485 -6.687214 -1.8354824 5.938178 -6.139302 -4.545937 14.670344 6.860635 7.509675 -3.926279 -2.8062599 1.8086748 8.639068 2.6943195 -8.468009 6.674958 -5.131323 16.66964 -8.689394 3.7077196 -2.6470485 -3.2147868 0.53935283 -4.744538 7.0057693 0.76391375 4.1135817 -4.5007343 -2.16434 1.9703305 -13.300901 -12.776022 0.23785691 9.680323 5.967949 -6.828143 -7.088049 -6.1813464 7.1594505 -9.670046 2.9252114 6.33607 -2.8485274 11.256637 -7.3531213 -1.9366622 -2.086646 7.6269536 10.711576 4.6582613 3.5915549 -6.605639 -3.8561487 8.690585 -15.70498 13.363079 4.7441616 -6.344214 11.948721 5.4380474 3.1585941 -12.454051 3.1009545 16.488262 3.644897 8.350568 5.7467823 11.451548 12.773587 -7.2150593 -0.704419 -1.0030016 6.3792253 2.786463 -6.853545 -8.476099 7.6350293 -7.5062084 -1.7713702 -1.7169187 -2.5832868 -12.559467 3.8811378 4.7159224 -4.306124 9.715488 5.971074 6.1912537 -6.79393 -8.621293 2.912984 -8.326269 -6.9268446 -10.194368 -2.2195756 13.882444 3.2547708 -7.3596916 -4.3039618 -0.81583893 5.2993617 3.575347 0.117287934 -6.0386267 -3.7318463 1.2350714 11.531231 -1.2466079 4.8376327 -3.6739273 6.097788 -10.657624 -0.33685777 4.2230787 -0.36663023 -2.132152 2.4602075 5.65689 3.3525426 6.825007 8.170222 4.8729706 -4.9358883 3.2383015 2.0172758 7.9896536 -0.602955 3.53497 5.260485 4.198067 -1.1908243 5.3261847 12.148651 5.194873 6.9224424 4.2216005 -3.4887784 3.9951146 6.7518682 2.6844487 -0.64689064 -5.446443 -8.059402 0.5497836 3.3815417 1.7666103 -2.848247 -1.5555763 0.64057475 4.3531632 -11.188059 -4.9566455 3.6207263 -1.0833962 -9.723596 -2.1995177 0.4783367 0.32533967 4.517628 0.70777136 0.47137988 8.078868 -1.3857177 2.6579738 0.7607895 5.5020275 2.2165108 -1.5944632 -9.951442 -6.9014378 -4.695748 -9.58279 1.914257 -2.603742 -2.4351227 0.1742853 4.7883434 -3.4220872 -8.455687 5.2694287 2.670599 -3.330023 4.968934 0.1990967 7.8605914 7.749554 -4.8038187 -0.2147722 2.596356 -7.848734 0.18627995 -4.50197 2.5980785 -7.231666 -4.1974363 2.0423753 -3.1309056 4.5975304 -0.21408653 -0.8437261 -2.3531427 -5.0281177 7.5925684 11.099792 -0.26043838 0.10225644 -0.06099306 -2.2023907 -6.34011 -13.264752 -4.14297 0.22665489 4.8304667 4.009364 -10.403632 -16.838211 -0.9606751 14.2287035 5.6132283 1.2150457 -3.3249607 19.453436 -0.38156044 -4.35892 -16.997074 4.2776685 -4.8465962 1.4647664 8.377094	2,3-dihydrowithaferin A is a withanolide that is the 2,3-dihydro derivative of withaferin A. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.
86289165	5.3753242 9.5683365 2.436724 -8.023574 -2.4302323 -6.6156554 -8.193524 1.5261647 -14.197985 9.933853 17.534813 -8.22667 5.98884 1.2219849 1.7249198 -5.2154303 5.648141 8.7609005 -13.98859 2.4578142 -1.505245 -1.3180462 1.1006682 -12.528973 -6.535411 8.424233 2.5993214 14.724008 -6.066592 -7.605871 -0.34588954 -8.824617 -5.180313 5.397972 17.62827 9.5382805 -0.86519337 13.644753 -0.4771128 8.989614 2.4850204 -14.327819 -2.5118768 -1.6384459 -11.224976 3.989587 -0.7403848 2.1963763 -4.4180703 5.551177 12.160608 7.9814982 10.512886 8.741186 3.9858947 -8.111249 -1.7531337 0.5161044 0.49437827 -5.250551 0.49847925 -12.942483 -2.205137 16.149277 5.419815 1.3182238 2.3356433 -0.59271616 6.5561643 -14.257727 5.6989584 -3.690629 -4.9549866 1.9313653 -1.8958478 4.634729 -3.1225624 10.683012 5.3246512 2.723228 -5.134279 0.568925 3.5793252 14.401123 3.3100078 -0.44530037 -2.2732363 -0.08935339 13.26153 -11.501845 3.0950649 5.6194315 11.100505 -4.4135904 -3.6578422 -1.5573202 -1.10779 1.508106 2.7427356 6.547955 6.139815 1.8082973 -7.1320395 -1.1446924 -12.113324 8.433807 -0.075903475 1.140645 7.036116 10.186095 -6.353378 3.0360532 -15.007959 -6.607361 -0.97647613 3.2733243 -9.717601 9.682031 9.1974 12.168548 19.980726 0.21213564 4.0981417 1.0438147 12.556145 -25.302282 11.897325 18.055904 -5.8763394 13.995326 13.730393 -12.063647 -5.574524 3.0009015 10.420291 -5.608907 6.3653283 -0.26905948 15.318283 4.8517666 -4.1306825 0.3021819 4.597095 6.4319224 11.881311 -20.039463 -5.1019545 13.89416 -10.008493 -1.6330109 -0.9856502 -2.7107987 -13.249398 2.423038 -4.2529454 2.512837 0.08385467 11.45622 18.827202 -3.7174995 -14.245627 8.264463 -2.0732417 -7.2262435 13.517944 1.6268178 1.7286743 14.471462 -4.4085374 8.278396 0.15575483 9.126724 -1.1303058 5.10882 0.28645197 2.9212246 15.399769 3.288896 -9.441731 -7.6573877 1.1089445 4.5231166 -5.270231 -0.118296355 10.128397 2.5501924 -5.6006207 -1.7983537 6.2335978 10.475675 2.649158 14.726715 0.39921296 -1.7970408 2.4529488 7.8786364 7.823392 6.357169 8.390433 3.5913389 -1.3701915 2.417085 3.3164275 0.08178135 4.9962163 -8.3547945 1.3926778 -6.540066 3.5328088 -3.6968956 -6.292524 3.3158236 10.692393 -13.307496 5.638469 -5.7884994 0.81289065 -10.265147 7.7475967 -5.8138247 -5.407723 12.98733 -8.733412 4.674544 -22.828754 6.9191957 -10.468703 -3.4681556 -7.5955753 7.569995 6.3394895 2.1117535 -2.1330543 -7.5781736 4.196118 0.7643935 14.650832 -4.0344443 -10.311869 -6.90531 -2.9068131 -2.5979345 2.527749 -3.487773 -0.31967992 6.8200655 -2.2465124 1.1456308 -5.6976757 17.17083 12.321007 2.1526299 -2.1447504 2.7746227 6.050166 -7.410939 13.154929 -3.9852743 -12.899472 -8.83947 6.7648954 -6.458156 -5.0049014 -5.9583125 3.1958063 2.61438 8.463436 -6.742386 12.187026 -3.3008215 -8.2603655 -2.7899692 0.8123691 4.213636 -3.8818772 17.54529 -0.48670268 2.3576508 10.801515 -7.3065414 -9.740664 8.061713 -5.5188866 1.958109 10.176739 11.502855 2.481907 -6.550686 8.876149 10.357342 7.2645364 3.0632846 6.49291 -0.96193033 6.0960155 -1.6766068 4.0336494 1.2793468 1.699002 2.4200184	(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid.
16722140	-0.50766206 0.9982598 -0.07075427 -2.1986794 -1.8606645 -4.584746 0.76805025 2.7746248 -1.7941204 2.249072 0.68329704 -3.136658 -0.26208296 -3.096885 -0.7361065 -3.1374226 1.4509714 -1.1267679 -4.3220124 2.6542737 -2.5818818 -3.4439166 -1.7257471 -5.5250688 0.1636586 2.964776 1.1660241 3.0148273 -0.8050165 -6.039425 -2.4856791 -1.4790881 -0.14674318 3.8182154 0.9577099 3.0260954 -0.9394526 7.8059444 1.1587453 5.6407604 -4.1146455 -0.22641349 -1.1802489 -1.943728 -2.8153517 3.00693 0.25184655 -1.219744 -1.9212395 2.01124 3.3594308 -0.27466086 1.6738566 4.305096 3.0638106 0.60682 2.4339092 -0.8409745 -0.6602849 -1.1130471 0.39747673 -2.5828834 1.7313365 3.4911275 -2.1327152 1.115841 2.4221594 0.038855113 1.6342479 -0.14410394 2.616453 0.9970028 -4.446284 1.0259917 -2.8871882 -1.7275977 -1.1815326 0.05531583 2.3121936 1.7842209 -1.7274518 -4.069017 -2.3404086 1.532811 2.7371445 -2.1807618 -0.71471125 5.5591483 0.81655777 -0.037657782 -1.2177215 1.992363 -0.3842323 1.8979052 -1.8242747 0.9856094 0.2734386 -2.5588784 1.1595601 -0.36263692 1.5644529 -2.4553962 -3.191777 -2.4797099 -3.8835092 0.04419804 -1.445259 -0.8424145 -0.33169046 3.134444 -2.6686485 1.0292547 -4.3464727 -1.1612786 1.052547 -0.45918286 1.0772445 3.2666085 -0.7803698 3.3898108 3.2315617 -0.20466855 -2.3160732 -2.2523232 0.105621636 -4.0600863 3.863822 3.8986163 -1.718786 2.1372256 4.352244 -1.8816633 -4.321714 2.914125 4.5163946 1.9022846 0.29187858 -0.39093584 9.376058 0.7343452 -3.0161386 -0.28549728 -0.6295713 2.3377662 4.2182894 -5.9510922 -0.8960008 2.990569 -0.5932087 1.4560261 1.6400338 -1.3921565 -4.5563917 -0.079015054 -0.9081198 1.0698386 5.6624928 2.1574748 4.6472864 -0.27171555 -7.029727 0.44778728 -2.3123796 -2.4398124 0.81070185 -4.0390525 6.0132284 4.098597 -2.795292 2.8789861 1.4716004 0.3802631 3.8742251 1.9742798 0.7406927 -0.72893876 7.006061 4.1548204 -3.9233665 -2.0687523 2.9527464 -1.9450138 -5.141253 1.3117292 2.3794842 1.2991824 -4.06395 3.2573335 0.3276475 1.6716645 5.0737767 3.4316854 0.96527404 0.76579165 -2.1581688 1.1070828 3.927364 2.6230328 1.018851 -1.075586 -4.76737 -0.8335407 0.48380134 3.8464146 -0.24634904 -2.4920354 2.9261348 1.9706635 -0.1624448 3.273222 -0.40757608 2.4807189 1.6400933 -2.026588 5.138277 -1.7769716 -3.9825432 -1.5890944 3.2764158 0.52080727 -1.3308879 2.3345115 -3.3338318 4.3559947 -4.909362 -0.81894827 1.0549635 3.1373625 -1.5355673 -1.0438507 2.2945101 1.8110557 -4.2731595 -2.1729236 1.3040997 2.6148472 2.593274 -0.46535617 -2.754849 0.41566262 2.5575428 1.3292307 -2.6338792 0.8332376 0.9243031 -4.4951153 0.85314137 1.4190031 -3.037893 -0.6150682 5.7731256 -0.2511705 -0.71547306 1.3650919 -1.2381865 -1.0070648 4.1081524 -1.6897309 0.49574712 -2.643537 2.562398 -4.5972776 2.161541 -0.1884474 0.15420295 2.472264 2.1424437 -1.9427485 2.268429 -1.8272586 -2.0860887 2.1390524 6.135104 4.116886 4.0341234 1.0169137 -2.7824173 -1.6289815 -2.6835546 -1.8670325 -3.786853 -0.22793426 1.5158677 -2.9419208 1.2005512 -0.9767004 3.1349463 -0.6790308 1.9182577 -1.5406137 5.6186104 -1.8527966 3.2696738 -1.5606447 0.04931754 -4.5260844 0.65020025 1.0335265 6.8527703 2.7690969	Nitrilotriacetate(1-) is a NTA and a tricarboxylic acid monoanion. It is a conjugate base of a nitrilotriacetic acid. It is a conjugate acid of a nitrilotriacetate(2-).
5463011	-0.21165708 5.6978126 -3.3062966 -2.534995 2.7058065 -4.7478995 -6.813242 2.5325809 -8.063237 5.1632957 8.080686 -5.625349 2.5565596 7.9351597 6.179615 -3.9141254 1.5432137 -0.0016997382 -8.147967 4.387229 -2.9039395 -1.3657634 -0.69592917 -4.7068434 -0.1684537 0.21868113 -0.37848312 5.6377697 0.09289144 -8.197221 -0.0495591 -0.16351998 0.020123735 2.6189737 3.8551564 3.0786219 2.493657 3.4231403 0.8792145 -1.6606716 -1.8023295 2.1354053 2.6666558 -3.4511654 -0.9720048 0.09749582 6.1053004 -5.2707734 -0.6283409 -1.3183618 6.3449864 -2.0011883 2.7010915 0.9726316 -2.088347 -0.9847157 -3.6047268 -3.669217 -3.2456815 -0.035013262 -0.46155527 1.5731002 -0.8550564 2.81707 -2.6590703 4.3695364 -2.5457864 -2.691006 -2.7526991 -1.3697453 -0.018460661 0.31696844 -3.5384974 0.4823705 -2.0448096 -1.2045434 -4.5625587 4.8109756 5.572097 5.934969 3.2548938 -1.5568664 0.52312684 0.5847744 -1.5815798 0.07277481 0.3376295 -3.0167935 4.4993877 -1.5713191 -0.998224 -5.3328576 1.0716511 -0.69793195 0.86639524 0.03546994 -0.8498744 -0.3895604 -4.657997 -0.24656782 -2.1569755 -4.7202644 -1.9125108 0.11147952 0.6538035 3.6648014 1.138649 -4.8635902 1.7979219 0.9018936 -3.5415404 -1.9707842 -6.9747105 -6.54441 4.8557754 -1.0735278 3.4491484 4.5645704 -1.2373226 6.196992 3.9373043 -3.0772235 -0.535353 0.8235718 7.4135985 -9.402061 4.8942604 5.1662116 0.75371194 1.9907575 5.1617503 -0.8649156 -7.652144 1.1681534 4.454611 3.701221 -1.6676226 -7.293808 0.25269875 3.5971906 -2.162963 3.403826 2.2155619 0.7024009 7.598488 -4.936561 -0.79854864 0.6543481 -4.4476786 0.5257018 7.2415123 -6.649947 -10.165246 3.0798934 -1.3878115 -3.198601 -1.3417373 -2.0340166 3.4073896 -7.2847433 0.4541316 0.7045778 -3.0917861 -0.45561963 6.180253 -0.08229426 7.976001 5.892842 -1.3012705 -0.5383861 1.8014398 1.131506 4.7353544 2.8003378 3.1907916 -2.3625393 4.5773034 -1.1902492 -6.8659477 0.5192425 6.2787604 -0.6005524 -6.2064867 -3.8171701 2.3829486 -1.2930026 -8.85423 2.3375742 -3.9808981 -1.8403301 8.42563 -0.98830134 0.21282385 -0.31478435 -0.76993465 -2.254046 4.5327997 -0.57154965 0.8228471 1.8362331 4.8599067 -8.028449 0.5634448 0.036001667 2.2476501 1.122006 1.5980158 -3.9576652 5.881102 0.39097655 -1.9942796 8.074125 5.23275 0.9458455 5.518186 1.6048775 -0.18903016 3.0267153 -1.2366457 -3.3788352 1.6800272 -6.6470575 -6.5614104 -3.0016897 -3.3039236 1.0458556 3.9361296 -1.9784787 2.7408524 -1.8515117 3.4005032 7.4953165 2.5999832 -1.8495774 -2.001905 -1.0365193 -5.832175 -1.5798131 -1.2169616 -2.3269975 -0.9520688 -4.619952 -2.2264097 -0.08360998 -2.9334502 0.33826962 2.43389 0.36992186 -4.6478386 2.9403615 0.9312226 5.637222 4.490744 0.55522215 -1.2051727 -0.5570807 4.011158 -1.793891 -1.2066963 -6.984832 -0.014816746 -2.1639166 -7.029356 1.3548608 -4.9948206 1.4347589 0.18271625 2.045773 1.1682458 5.1816335 0.2713764 -2.649094 2.1732008 7.3687735 4.666478 -3.7859237 2.4876294 8.049783 1.9968076 -2.2366517 -7.026136 -4.076551 -2.9532568 7.3540382 1.2991469 -0.69079643 6.232723 -1.6349955 2.4803047 2.7830427 0.5016863 2.0627706 4.0633626 -0.9280659 2.688596 -4.3884387 1.5970923 3.703676 3.1432946 2.2790494	2-[4-(dimethylamino)styryl]-1-methylpyridinium is a pyridinium cation with a methyl substituent at the 1-position and a 4-(dimethylamino)styryl substituent at the 2-position. It has a role as a fluorochrome. It is a tertiary amine and a pyridinium ion.
56927944	6.218528 4.936789 -1.4487938 -1.537196 -4.928968 0.44246963 -6.7916865 -0.035015672 -1.0595223 8.327959 8.345178 -4.8730445 0.18822214 11.909748 2.5819051 0.19077212 13.155686 -1.183221 -5.3430967 3.6412823 -3.201388 -6.792188 -8.259985 1.2752112 -8.623965 0.9216666 -0.17533794 12.556941 -1.2465831 -4.714196 1.2597287 1.2627882 -2.497215 5.0529137 10.579965 -0.14219728 0.37239468 4.1282997 -4.5072236 -0.103982255 -4.63345 0.95483917 13.851133 -1.3105667 -1.6165445 -1.5953232 1.7832537 -2.6787426 -3.6862733 1.5536739 6.466886 -5.6896324 4.0552173 0.1381258 0.28183624 8.7307415 -1.5217484 6.970628 -1.1117737 -0.033064444 6.9909577 -5.217836 -4.6350904 12.232436 -2.5101674 -2.1167216 1.1841195 2.4824982 3.704402 -4.382346 -3.2802012 1.3354244 -4.619839 -1.6323314 4.2778997 -2.4010253 0.3323532 10.677671 4.32099 5.548235 -3.2639668 -1.6404859 0.582803 8.122049 2.2001438 -4.9547544 1.0160892 -5.881243 10.41196 -3.5861392 2.4859776 0.37576157 -3.2302592 2.6546035 -2.047478 4.1838 -1.4652193 1.2266892 -5.539657 -1.675797 1.6835963 -9.174124 -5.506559 0.9881255 2.6741772 5.3511415 -5.2519026 -8.500216 -2.030388 6.194424 -6.858609 3.9005196 1.5360235 -0.5577841 3.6703925 -3.9219813 -1.7087309 -3.2393146 4.889532 7.2819023 2.1813877 3.4757488 -1.7180164 -1.85735 7.8971696 -9.554837 6.7425666 0.53656405 -1.9894161 5.29548 0.55722326 -0.71943367 -8.350112 0.33449724 6.3444457 3.0336332 3.0754108 1.5547394 7.2224765 5.953689 -3.7498834 0.03832893 2.2304597 4.9245124 -0.5613653 -4.991063 -5.9512444 4.6185284 -3.7791727 -0.5044813 -5.7368917 -1.63631 -5.8683686 2.7907817 5.98115 -2.2871525 1.1813282 4.6135674 5.9684486 -3.0696292 -3.1355019 3.708661 -3.9573233 -2.7188427 -9.409225 1.3381793 4.4323196 1.823308 -3.1668043 -3.7877462 -0.40069515 4.38416 -1.1576225 -0.92294 -1.8102224 -1.9468023 -2.6574638 3.2503026 -0.44969997 3.0420332 -2.9838035 3.9373317 -5.4087253 -0.6827654 5.9099507 -1.0299617 -6.807511 0.6998857 1.0667652 0.9536161 7.6382937 4.7007008 3.9037588 -6.0043097 2.5339563 1.7572777 7.27902 -2.407374 2.491101 4.2603292 2.8530896 1.3710666 5.3117237 6.758042 2.5758884 3.6686192 4.431267 -1.3543465 3.0428367 4.945693 0.46713638 0.15111163 -4.5587916 -7.3537498 3.6237118 -0.86467135 1.7374842 -4.5689893 0.4802713 3.0300412 5.349482 -2.6376526 -3.7199295 -1.8318945 0.55572003 -6.5394735 -2.3381715 -0.23042648 0.8561919 5.8852096 -3.0064507 -1.71385 6.2892838 -4.228143 3.365056 3.3702013 2.3004951 -1.1647098 -1.1659762 -9.631783 -4.79583 -1.1670891 -3.7938547 0.31460088 -6.857856 -0.764055 -1.2087746 6.211782 -3.5371912 -2.9233415 1.2812648 2.337693 0.102965795 0.47050226 1.4254336 6.139456 5.5615335 -4.0383615 2.3619668 -2.0310755 -6.8343105 2.1696928 -6.6085305 -2.4538975 -6.454077 -4.3167634 3.6322658 -0.8914258 5.0414896 -0.7916391 -0.7844188 -1.2425597 -3.372793 9.623529 3.1725714 -2.8132644 -1.1556604 4.471162 -1.7106273 -6.7913966 -12.842298 -2.6638823 -3.2605927 1.0131389 -0.76620424 -5.298048 -10.495104 -0.4774736 7.86893 4.5386825 3.7971988 0.055221595 10.133335 5.591476 -3.524871 -7.483275 1.1449753 -2.498922 0.42716396 5.7316694	9beta-pimara-7,15-dien-19-al is a pimarane diterpenoid resulting from the oxidation of primary alcohol group of 9beta-pimara-7,15-dien-19-ol to the corresponding aldehyde. It is an aldehyde and a pimarane diterpenoid.
134814696	1.782501 11.681706 -4.870279 -23.570883 -11.240414 -16.67615 -7.9019794 12.717419 -5.1438437 22.07989 16.448778 -15.724073 13.862626 10.924299 11.402149 -19.283278 14.536786 0.48704982 -41.025253 -11.292831 -0.7452501 -19.272879 -14.95406 -27.514587 -14.33706 -1.4547349 8.577851 45.029907 -13.542811 -18.924578 -4.464519 -0.16270837 9.05968 10.3418255 32.70585 13.197973 -2.3054783 16.891993 2.213543 0.8409508 10.019694 -7.6834927 -1.5495324 -19.768917 -24.455482 10.13413 -0.33237088 7.11821 -4.846551 20.43506 22.373587 -10.603968 25.716612 24.23713 20.85233 -8.220465 -10.237283 -4.515443 -4.7944527 -19.007929 15.393339 -20.504395 3.4919353 32.30154 -14.693432 10.834851 8.978345 -7.620125 22.380077 -3.4507198 14.438908 13.796929 -34.629135 8.148733 -8.680014 -0.09408356 -24.198427 11.938487 11.098203 -10.939426 -20.190847 -3.36028 -9.564779 13.330453 6.7958236 -0.8624075 7.009328 -4.5336256 20.444466 -8.304296 -3.9266639 9.2581835 25.313175 5.403738 -1.5483695 -3.2064486 19.512016 1.0257413 11.1393795 -5.8092213 12.529314 -1.7481636 -24.981514 -12.109783 -9.71294 14.201947 -2.9897156 -4.9039106 16.274979 14.381967 -13.295383 8.968057 -28.45829 -5.1377006 -3.4076986 -14.8407955 -13.981308 12.023164 19.686548 35.253517 28.425215 5.0468926 17.89046 9.204669 6.890004 -47.891075 30.296453 28.06515 -10.864671 27.046576 16.469036 -4.718242 -28.836271 21.643047 34.083466 -5.177089 0.2740019 8.497528 55.217308 29.497707 -21.72963 0.3289112 -1.9948523 20.381214 24.861856 -65.20352 -10.98678 15.905647 -42.6686 7.0543594 -10.6347885 -0.59172004 -44.0456 18.4075 10.575639 -2.2930317 24.16923 36.167507 50.376934 -19.70177 -46.75006 11.551384 -10.887176 -24.650608 10.247176 -4.4493065 17.057974 30.955128 -23.424288 6.5622168 14.995707 31.73457 -0.28240633 10.119798 -17.16593 -8.666937 37.431973 27.773932 -16.97404 -15.97122 -2.783202 1.2785676 -25.47926 -2.5052166 25.399374 7.5973907 -11.334696 -1.9103463 1.9009533 5.836581 5.274769 37.49746 13.662703 -8.903475 3.1526442 7.7735686 20.845974 3.01296 5.9885926 12.731296 -4.429926 1.3589634 16.1968 19.862127 -1.3440489 -6.6338043 7.2621865 -9.838223 8.83063 6.05847 -16.303541 10.228561 -1.7109263 -26.307423 11.419968 -4.279375 6.2632666 -3.1567438 25.672703 -7.989966 -2.7478166 24.014341 -20.687813 16.103933 -36.287457 12.513214 -14.460389 8.769593 0.49547777 8.91554 4.1846533 8.494766 -12.369103 -15.750819 8.573503 5.3252845 16.257643 -15.536518 -17.240448 -24.310781 -6.539909 9.837796 -1.1452098 -10.354141 -2.7857904 10.134288 0.0027805623 -2.9802687 -11.007602 22.571804 11.158909 -1.6009417 -1.1496816 6.1166067 8.074071 -3.888351 15.672833 -23.506859 -10.93827 -6.0963845 -8.1530285 -30.871439 -11.248684 0.9761159 2.9464142 17.616144 15.282104 10.083832 16.106417 -8.148672 -13.929879 -5.748327 13.472555 8.508879 6.691856 26.975908 -3.3402982 -1.1359951 13.8390465 2.0378816 -27.585497 24.958603 -16.52566 -6.508033 20.840046 -7.465713 -5.7047534 -7.613916 33.246284 22.210917 24.869125 5.9472117 20.9234 6.3535304 -0.36260596 -21.801737 5.194821 10.430295 11.4884615 7.5292244	Ditrans,polycis-dodecaprenyl phosphate-GalA is a galactosiduronic acid resulting from the formal condensation of the anomeric hydroxy group of beta-D-galactopyranuronic acid with the phosphate group of ditrans,polycis-dodecaprenyl phosphate. It derives from a ditrans,polycis-dodecaprenyl phosphate. It is a conjugate acid of a ditrans,polycis-dodecaprenyl phosphate-GalA(2-).
3016789	-2.336726 2.161991 -2.7212887 -3.203011 -0.177324 -6.8654447 -2.8395236 2.011749 0.19985686 -0.3079983 6.510049 -7.860259 1.6327474 10.289396 6.336613 0.09063864 5.224537 2.4327247 -10.269836 3.303927 -1.9938673 -7.126175 2.2238064 -5.160931 2.9194722 -0.7870881 -0.5708864 7.040198 -2.784198 -2.732069 -1.4391251 -0.51584864 3.1412644 4.108862 0.07333507 3.8957906 -0.5024718 1.3174368 1.1766874 -2.929665 -0.7351427 -0.036889143 -0.42000735 -7.8682556 2.194589 -1.7146467 7.5399656 -3.355055 2.5230615 6.8194976 5.5044146 0.22452036 1.932691 4.6181407 -2.7896967 3.3767862 -7.2606163 -3.9190364 -1.4956368 -1.2671231 -4.5437837 -1.2563084 -2.2684174 0.3060693 -1.9498041 -2.1300645 2.0392637 3.6611445 -3.9415336 6.8939586 5.2878547 -0.24867846 0.024199627 -0.38895375 -2.6272461 -6.1939073 -6.798889 10.239928 9.514755 9.047735 1.0478274 -4.1271887 -0.59659594 0.75257885 0.54044116 -0.65019095 -0.23414338 -3.9344132 9.298675 -4.020439 -1.0067531 -5.4776535 -2.051679 0.18310028 1.1466342 2.1835077 2.053969 1.1010151 -5.53689 0.9656052 -0.07814488 -7.6828094 -8.40764 -1.7556722 6.659998 -0.021345869 -1.6115596 -3.11157 1.2187537 -2.0866203 -4.4149127 -3.5587375 -1.3125825 -0.08558987 6.8629165 -3.3264868 1.2151034 -3.3778172 2.6372948 7.0279055 4.9514756 -0.46247754 -6.152273 -2.7133105 8.337354 -5.1035976 5.0361934 4.9004583 -3.3750963 1.6645716 2.4553516 0.35337833 -7.931853 -3.1380153 11.084667 6.3607326 -0.94906694 -2.816597 4.249503 8.540634 -4.646738 -1.9091772 -3.7682319 3.9172535 8.519613 -5.805003 -3.4023805 -0.73248446 -6.305487 1.2569493 9.196299 -3.1496015 -15.175842 3.385781 -2.5220003 2.4365523 6.813058 0.77654254 -3.405748 -7.457781 -1.1818335 1.1662554 -2.1075835 -1.9147859 7.0714426 -4.052577 9.989165 3.2094517 -1.1580071 -6.0430117 -1.5611434 0.8350842 5.7998066 -3.0649805 1.0093839 -1.9486713 3.5576768 0.30004445 -2.3289313 5.6355987 3.8139875 -2.2037787 -8.6481495 -4.3127112 2.7498953 -2.8729014 -6.2790327 5.1376467 -0.90210336 1.6099302 3.273002 0.91056633 1.7139642 0.4209814 -8.400716 -1.5652701 4.745219 -3.489606 -1.8256624 -1.8380384 2.0622575 -9.031375 2.7206955 2.443461 -1.4683857 0.26356733 -1.4927462 -3.7099724 4.583836 0.7144552 0.49004546 8.745908 0.3929601 0.607875 3.8311002 -0.42668855 -0.35283 4.0936418 -0.41721088 -2.9297328 1.5195401 -7.4392104 -3.6093934 -1.1687626 -5.8126435 -2.1977065 6.0423164 -3.8981967 1.2847953 -6.7797894 4.586801 8.748008 3.9191475 -3.0143642 -3.6145644 -0.089964926 -2.4688241 0.83011305 2.5139165 -4.1409845 -0.5616738 -6.520861 -6.292594 0.3523692 1.8011894 -3.6319375 3.1249883 -1.0337448 -1.3358748 0.093508154 2.8700747 6.6064696 2.213877 0.83355576 -2.429294 -1.387435 2.6340697 -4.9758153 1.5425284 -5.513165 0.8555167 -7.1990266 -6.533413 3.817145 -6.421786 0.28896648 2.3832264 1.3913835 0.5943985 3.8884397 2.7297869 -1.9036474 -0.28176698 11.640909 8.330469 -1.1863289 4.395211 4.04117 2.2239764 -2.2054546 -9.266047 -7.079539 -4.542096 5.961841 7.2822127 -5.9585867 2.436969 -0.10777847 7.8541045 2.123935 -0.5706986 0.8252148 6.0083222 -1.3157401 1.8133322 -5.266508 4.8813434 -2.9897528 2.4698834 4.967447	1,3,6,8-tetrahydroxyanthraquinone is a tetrahydroxyanthraquinonen that is 9,10-anthraquinone substituted by hydroxy groups at positions 1, 3, 6 and 8. It has been isolated from Chaetomium globosum and Leptographium wageneri. It has a role as a Chaetomium metabolite.
11822857	1.5326116 4.9331927 0.9746457 -4.636621 -3.0861516 -5.3116655 -7.071025 1.5867451 -4.2346606 4.9419355 11.016172 -7.113734 4.263173 9.2215605 3.67805 -4.516078 5.8593607 3.3966703 -12.999395 4.125173 -1.4466733 -3.861968 -0.7281009 -7.728169 -4.857575 0.89251137 2.6354995 11.52655 -4.3046193 -3.917416 0.3208074 -2.4655561 0.6550753 4.264802 9.470569 6.4011173 0.4771865 4.2136817 1.248131 0.23561984 1.763045 -3.358749 -1.9420018 -4.092862 -1.1819377 0.4981103 2.5254052 -2.416453 0.49250185 1.9101802 6.723624 1.2633543 3.9598832 4.52479 -0.55591196 -2.0759199 -4.6615767 -1.5282469 -0.07261558 -3.5063705 -1.4936593 -4.000299 -3.3245883 7.3303704 2.4353707 0.15146892 2.3920968 1.4004898 3.750231 -4.3894434 4.6583896 -2.144531 -3.3929005 1.0948956 -1.9258444 -1.0855259 -6.7397714 10.842225 5.664664 5.5772533 -2.8227694 -1.5444468 1.5287317 5.580236 1.3648674 -1.068622 -2.9540331 -2.368178 11.2737 -5.554889 0.07269644 0.31931856 6.3234415 -2.2449002 -1.0380245 -0.06924725 0.5956196 1.0095214 -0.4092121 2.1036005 3.1336417 -3.3850996 -6.434387 -1.9735688 -2.0624273 5.7558417 0.985539 -1.9546349 4.5503616 2.123464 -3.8244886 0.62679964 -7.5348105 -4.824686 2.193203 -1.8791302 -4.754983 3.2963798 4.4343295 8.407706 8.918907 -0.24094155 1.501741 -0.1498859 6.4147887 -14.180594 7.4947453 6.8168464 -4.5568385 6.2023377 5.816034 -2.9759836 -6.0299788 2.4512992 9.389123 -0.81077206 2.102959 -0.5046357 8.279561 7.1834536 -3.2598808 0.31075603 0.57878166 4.1036997 8.511037 -11.90493 -3.5870113 5.870989 -6.758475 -2.3455834 1.0263349 -1.8215897 -10.654041 3.3948374 -0.57988113 0.23334159 1.5676118 5.0651817 8.4563675 -4.539289 -7.9234886 5.73373 -0.42016342 -4.4220777 10.12825 -0.53276473 5.388598 9.161219 -2.9622526 1.4130538 1.0689121 7.4298153 1.8147893 0.9923562 -1.9010384 1.3404292 8.521826 2.4102602 -4.1191335 -0.94108635 2.3705308 0.21054673 -7.247415 -3.4183438 3.50649 0.12468459 -5.0966024 0.7855121 2.081673 3.0176837 2.344851 6.7212725 1.5486753 -1.3205366 1.6330371 3.934903 5.2549887 -1.418509 3.492602 1.9817965 1.5442106 -0.5322484 1.3899394 1.9324719 0.288832 -2.681679 0.47774398 -4.7266755 4.739006 -0.7198359 -2.6584735 4.5312176 5.184244 -5.0885706 3.4821696 -2.8630939 1.2894423 -0.40154463 2.5518727 -2.411183 -0.5886316 2.025923 -5.215367 2.0161643 -9.1811075 1.3458159 0.69993305 -2.9089353 -0.39057827 -0.041001856 3.408814 5.5509825 2.575789 -3.2382398 0.03974998 -2.4309413 1.0583481 -2.4789574 -3.4682212 -5.298698 -2.912697 -4.2551827 -1.6253635 -2.7157493 0.6489738 4.0382752 0.46406314 0.6362271 -3.4312243 5.837367 3.5318615 2.8030252 2.6246462 0.8656809 -0.14957877 -4.2119155 6.0871615 -4.321147 -4.0116296 -5.942331 1.4448942 -6.2910347 -4.6969647 0.5767473 -2.7433424 2.2380626 3.9013283 -0.22268945 3.980739 1.5616906 -1.181092 -4.3242016 0.6719848 4.221424 2.2172222 5.3763666 2.1508644 4.891862 4.8468065 -3.4538872 -9.922389 2.2776022 -6.613727 4.232054 6.1718764 1.9860176 1.6774056 -0.15695614 6.690317 6.199922 2.418436 2.6732254 4.3553452 -0.5359527 3.531625 -0.8979577 1.2595358 1.096287 1.6472976 3.8240976	Prosolanapyrone II is a prosolanapyrone that is prosolanapyrone I in which one of the hydrogens of the methyl substituent at position 3 of the pyrone ring is substituted by a hydroxy group. It is a prosolanapyrone and a primary alcohol.
24797083	-3.321882 7.8084836 -6.0171194 -4.675675 1.9938861 -9.424808 -11.332197 3.383658 -1.7697366 -3.60852 8.698872 -8.872461 0.7649509 10.208699 4.3816133 0.5661076 6.4685535 2.3045878 -17.362541 7.448536 -7.5448303 -4.5502605 3.0923448 -10.180779 2.181797 -3.1876945 -0.9633184 10.6027775 -1.2553293 -5.8330593 -4.454744 -5.5300784 10.168868 8.895363 -0.604755 10.466806 6.45277 2.66329 1.5364044 0.042964306 -5.059201 -0.8478063 2.071862 -10.758727 -4.035543 -2.6693032 11.003857 -8.240826 -0.7747776 4.404042 9.253895 1.1667862 7.2160034 6.7897468 -1.468278 2.3356187 -9.222717 -7.8938084 -9.233389 -0.9180498 -0.84216744 2.1882455 0.3276409 4.7127566 -3.7744765 3.5361187 0.5355302 6.668218 -3.2330618 6.7698283 4.2855997 7.0213284 -3.3478415 -2.8142307 -4.2249117 -2.9335485 -4.651918 8.938329 15.539823 14.299243 4.26257 -8.012176 1.3120084 1.1116556 -3.2693343 -3.7376502 -0.2076647 0.023075074 11.871851 -2.3933558 -2.4525273 -8.208323 1.4623454 4.637689 -1.0900213 6.133326 -1.816702 1.2520634 -12.345076 0.9927171 1.9853032 -5.933488 -12.019315 -4.5329103 6.2335787 0.5206945 0.8969838 -3.7556894 1.1735617 1.5329378 -1.4656012 -8.170696 -6.1146345 -4.787432 7.9384894 -5.317951 5.8418884 2.8936057 -0.15645951 8.107575 3.812896 -7.43298 -10.158084 -4.111821 9.621449 -6.2298565 8.595702 4.7050037 0.1881375 2.0500193 7.2646575 -3.0712302 -15.903311 6.974494 13.462339 6.714833 -2.2483013 -7.529275 5.094946 9.787912 -0.42903426 -3.368265 -0.65879095 4.054639 13.075323 -11.717487 -4.5749254 5.586078 -9.02138 0.03376852 11.589734 -4.9083843 -19.120811 1.740453 -0.43369523 -0.4210095 10.583555 -2.370026 -4.1958556 -10.596943 -1.498527 -1.335127 -8.639931 -3.2124805 6.826716 -9.586699 19.490568 7.135432 -6.912471 -5.797629 -4.700096 -2.157387 13.481613 -5.14617 7.5125184 -5.9441624 5.4281445 -3.4616456 -5.909964 2.3466063 11.150556 -1.4426594 -7.9095316 -5.0654187 7.9360943 -2.5167751 -13.886298 7.0443273 -2.6853676 -0.21326073 13.917473 -0.5553667 -0.2935569 -3.4146745 -11.512441 -2.2365513 5.7967424 -6.5417194 -3.2580593 -3.028977 3.083239 -15.10891 4.533143 3.2297997 -0.066727266 1.8160148 0.48586828 -4.6331043 9.798408 2.1753592 -5.0151467 13.667883 5.582499 3.3794565 10.911708 0.03334833 -4.488455 1.699284 -3.6861157 -2.5537257 6.454077 -13.311322 -9.995438 -3.7384238 -10.1217 -0.7681482 9.036559 -12.17971 4.5654907 -7.6231537 6.80889 13.04603 2.9802969 -1.0480735 -3.4851048 1.2708932 -0.7642953 0.98715544 -0.7210529 3.8257174 1.1417501 -11.181638 -5.6586185 3.9770954 -3.2324839 -4.87168 8.277168 3.1663451 -7.409061 3.3578181 4.644194 9.398961 5.7960143 -3.0589921 -9.227593 -2.317861 6.381403 -5.8367095 4.586978 -9.477579 -0.122862905 -4.425269 -8.016419 4.9849524 -12.225241 -2.2243187 -2.176612 2.66668 2.2442892 5.8204203 7.2961206 -5.4222765 3.6009119 16.173079 13.189248 -9.504295 4.537337 10.059339 -4.136161 -2.0042684 -14.825808 -9.653519 -8.296947 7.772757 3.2819693 -1.9399205 6.6036515 -1.9865663 5.1065087 -4.3649573 3.0348444 4.051928 6.5652046 -7.488838 6.2310867 -2.3555617 4.6022525 4.9471955 1.182484 4.552441	(-)-marinopyrrole A is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by four chloro groups at positions 4, 4', 5 and 5' and two 2-hydroxybenzoyl moieties at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has a role as an antimicrobial agent, an antibacterial agent, an antineoplastic agent, a marine metabolite and a bacterial metabolite. It is a member of pyrroles, an organochlorine compound, a member of phenols and an aromatic ketone.
52952634	4.5719543 17.941109 2.7654817 -5.822137 -2.0063372 -31.67917 -4.7124424 2.6526155 12.991209 11.490264 5.82107 -16.915365 -19.301027 20.518667 5.416882 -5.6746464 17.089449 -9.316434 -52.076138 19.43873 -18.296495 -31.396923 -25.34332 -12.912507 -24.407791 10.958234 0.76054645 25.749702 0.5172173 -16.722435 10.694992 -7.0307784 0.83840525 23.024155 46.18947 -4.019216 -11.143114 26.283243 -1.7499372 2.0640557 -26.100103 3.8078294 3.103752 -1.8071098 -12.300874 -7.3983946 -1.1316066 7.533976 -0.3033613 42.72171 20.88098 -4.1780643 19.134665 1.7309759 29.800653 3.207874 -6.751431 16.444246 -9.491656 0.8679069 7.90112 -25.139233 -2.652904 27.75701 -4.8252306 2.4568305 8.411515 14.115769 6.473323 -17.547863 -4.481041 4.873315 -24.232222 10.909696 4.145236 -13.915379 -32.430714 34.219425 1.3009574 12.039701 -31.508125 -10.86394 -6.4124045 17.922052 13.755212 -11.123872 15.774121 -2.8666549 31.301147 -16.965456 -1.3117822 4.136231 -1.0910083 5.8002086 -8.687158 -1.9700509 11.276833 4.0581074 8.205605 -4.9150968 19.553347 -10.679517 -30.252287 0.77298754 15.498793 17.234465 -4.547735 -5.5284915 -3.6574795 17.81923 -16.758293 14.428359 3.533692 -3.0184941 30.305721 -19.689022 -5.748414 11.282653 29.751827 21.745039 21.033073 11.906117 -23.833221 -11.240559 17.722343 -52.835102 44.681297 17.949755 -20.962461 22.640236 11.279714 3.2269666 -35.82367 39.684082 50.474228 8.63539 15.546786 -0.10888152 32.411476 30.667542 -16.226204 -1.4574846 2.089636 12.839229 38.27916 -19.110138 -20.345156 38.960785 -27.926754 4.8845243 10.9095545 8.408812 -24.735384 10.37826 -6.0890646 4.9739804 37.192467 22.01339 42.93767 -15.556677 -42.12308 6.5882936 -22.361563 -10.296398 7.8614216 -7.178176 58.62777 28.437473 -25.776651 -0.22730017 13.651453 30.276957 9.84141 3.3327112 -14.405392 0.48745286 20.478077 28.14035 -15.764473 -11.65255 -17.750784 6.4236794 -27.44044 2.5804162 8.047078 -6.768552 2.9053133 -11.579476 9.165925 6.6506176 12.908063 24.228493 7.230876 10.006797 2.456186 7.880392 5.822641 3.2161348 8.644646 9.596942 1.5245552 -3.9634778 13.946464 36.629627 12.171261 -2.339082 -1.6677165 2.9145362 -1.2404248 19.974892 1.5027755 -13.825931 -10.341449 -17.51569 -7.8372855 15.771118 -1.1937814 -8.458085 7.714571 -9.895496 -3.1015267 -4.5794435 -5.8505387 15.164664 -22.245377 -17.721163 -25.291185 1.7885242 2.601404 13.274898 -0.15784727 2.1031542 6.2631116 0.3984734 -2.7060711 6.865839 28.22235 -1.4260039 -26.24615 -16.175058 -12.502178 -10.094293 -7.9206505 -2.2811646 13.858614 5.7941723 11.199498 -12.862377 -11.570879 -8.96848 17.554169 7.817549 -11.011546 15.013711 11.71677 18.765186 8.494647 -32.80306 -16.74756 3.7611985 -20.180386 -6.0573463 -2.4700675 -4.667973 3.382711 -6.218198 8.103496 -1.0237911 30.271034 3.6373494 0.022888854 -10.370035 4.6472216 5.028837 31.056665 20.450851 -6.6346593 -16.097559 11.200302 2.308657 -14.172458 -11.675855 -1.3664078 7.4651966 21.03623 -15.123633 -15.017141 -19.136696 29.65178 11.637722 13.134687 -6.162653 37.36696 -4.003083 5.458795 -37.894604 1.8642458 -13.415123 6.313421 15.122856	Pescaprein XXX is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from a (S)-2-methylbutyric acid, an octanoic acid and a jalapinolic acid.
40585	-3.5375319 3.7925425 -0.48776037 -3.2875123 -3.0841587 -8.025697 -6.5565023 0.7964882 -2.7715814 2.283467 5.692609 -4.4717083 1.6283752 5.059146 2.254528 -1.8099577 6.4540687 0.5892295 -12.592514 3.5768108 -3.4990861 -1.3872375 0.67839205 -8.39018 -3.056443 -1.3944193 -2.0439234 12.128135 -1.049477 -5.964181 -1.1942558 -0.7838092 2.6430488 4.4924526 3.865512 1.3974757 1.5901634 2.8278863 0.54863983 -1.9106284 -4.7922897 2.3896766 3.0307202 -8.243896 -5.08721 -5.456216 5.154033 -2.6449745 -0.9350983 1.7609915 11.62738 -0.13780348 4.317195 3.9438019 -1.8055332 1.314725 -3.025247 -3.5902433 -4.6302986 -2.2193031 -1.948922 -0.9299493 -2.6030807 6.515531 -0.83654237 3.5545578 1.963536 -1.87572 2.3293552 3.2895014 -0.44546926 8.1917305 -7.6580696 2.190504 -6.751109 -1.7663773 -5.687976 6.805888 6.219754 7.901995 1.12304 -2.668921 -1.0479819 3.6919916 -1.9605045 -5.3001027 1.9909234 -2.2449057 10.9804325 -0.4081207 -0.5176372 -10.7261715 -0.10345094 2.5568397 -0.013253547 0.39390466 3.1677508 -2.045963 -6.2014904 -0.07730189 4.2312307 -3.5346131 -5.4831376 -3.2846355 1.1955177 4.7373357 -0.32323402 -5.853278 -1.3315209 6.83876 -2.745074 -3.8022335 -4.6879764 -2.87706 4.307815 -3.380179 1.1793694 2.1572332 3.6764905 5.347989 2.6680882 -3.5433161 -3.5998087 -2.49317 9.42265 -11.574947 9.555586 6.4403114 -0.8901659 2.9802582 5.510648 -3.0958316 -10.126016 4.3554926 8.781521 5.326088 -3.40312 -5.0671496 3.3036273 4.613309 -3.6190085 1.268417 1.8833461 4.49092 12.901252 -11.494316 -4.2795315 4.1668353 -6.855742 0.29305115 5.7102437 -7.215655 -11.085828 3.774466 2.6403692 1.289129 2.7728696 2.411185 2.1162474 -7.147593 -2.9912772 -0.57405996 -1.5398364 -2.6267092 -0.745509 -3.534809 14.7692795 6.6900487 -5.385328 -4.199714 -0.799214 1.6785972 7.442787 -1.9838862 4.665157 -8.520801 4.9689136 -2.409937 -7.424851 -0.7766967 5.3645525 1.9312419 -5.296347 -2.6619549 4.098653 1.943208 -11.888303 3.738832 0.92600995 0.5285742 9.381533 -0.2995418 0.82700336 -4.9812455 -3.4222798 -4.1160846 7.297625 0.4017252 1.4750819 1.4720803 0.55959874 -5.226549 4.3311205 4.5768256 2.0909433 -1.5276991 0.4289691 -1.9977721 5.925026 2.1878102 -4.89792 7.539882 0.04895934 -0.7823256 7.7399077 2.6419654 -4.7160444 5.2390366 4.4355593 0.17892039 5.9740124 -7.050662 -8.158057 -2.4401252 -9.29922 2.1463306 4.3687186 -1.8008665 1.066558 1.5760198 4.785984 13.309214 0.9632181 -2.8128076 -2.9143608 0.96754205 -1.0771743 -0.4738845 -3.585908 -2.568015 1.7560983 -4.3005843 -3.688163 1.017808 -3.1611888 -3.114173 3.168235 0.12567747 -8.465013 2.0694313 0.2313894 5.1344986 6.1622944 -1.1521235 -3.3430343 3.896573 5.7708 -8.012497 3.7271369 -4.500462 -4.8332515 -1.8381089 -4.6965456 -1.0704292 -5.013832 -3.6021633 0.037888467 3.3529193 2.6623952 -1.211555 3.2250934 -5.1099095 2.8282306 14.376272 14.332287 -1.9414886 1.8149353 6.9947143 -1.6921887 -2.6238122 -11.384611 -9.063014 -11.187862 4.590216 1.9482303 -0.05634945 0.226661 -4.7398396 5.1698194 1.4805559 5.718015 3.2247078 10.445601 -2.7043855 2.9125147 -8.567006 2.6394167 3.4523835 3.9698586 5.444372	Deltamethrin is a cyclopropanecarboxylate ester obtained by formal condensation between 3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It is the active insecticide of the proinsecticide tralomethrin. It has a role as a pyrethroid ester insecticide, an agrochemical, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a calcium channel agonist. It is an aromatic ether, an organobromine compound, a nitrile and a cyclopropanecarboxylate ester. It derives from a cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid.
10894570	6.6121473 6.2380996 -2.9150894 -4.589468 -6.4273906 -7.3616323 -7.857274 -0.7484561 -0.46966988 10.900906 5.751533 -10.064684 -0.74253595 13.225165 3.2347069 1.1014072 8.869565 -4.4744325 -7.684303 6.256911 -9.78214 -9.29255 -10.117489 -4.3472195 -10.893731 2.734308 1.3911945 19.11152 -1.7460773 -6.6021156 1.0176595 1.3268197 -3.449572 6.499997 12.815778 0.84844005 -3.0353048 3.5928524 -6.822146 2.926717 -4.281226 0.054160416 12.899462 -0.20908847 -3.0273845 -5.262853 4.330902 -2.2267382 -2.711636 6.068301 8.231854 -4.806358 6.2868686 0.13430962 3.6936471 5.76783 2.9892137 6.184202 -0.38550955 -1.1166196 5.3340764 -11.43055 -3.8105159 12.830992 -3.6316159 -1.4269629 2.6767843 5.2877073 2.4909515 -3.9041915 -4.1224203 5.6138954 -8.530734 -2.2665396 2.9762604 -6.471884 -4.754941 11.851939 4.7022076 6.1758947 -3.9508731 -0.43227825 -0.8839617 8.797417 4.2745395 -7.6890016 4.4462166 -4.8668447 15.445335 -5.3900676 3.006112 -1.6498356 -2.1895578 2.6747856 -2.638623 5.8767285 -1.7334973 2.0803976 -6.159107 -0.85212123 0.40512168 -9.271235 -9.415349 0.3902523 5.726499 3.4068365 -9.140381 -6.9143667 -4.606953 7.9965878 -8.149783 0.79580855 0.33700287 0.84103763 4.7276416 -5.135415 -0.6109134 -0.9711659 7.1465883 9.192091 4.8080716 3.3889484 -3.2748823 -1.2981997 6.4090195 -11.14398 10.549894 5.6802115 -5.4410024 5.670375 7.0377197 0.69939184 -10.735352 0.98075247 7.5516205 2.3242836 3.2888024 4.416303 10.2137985 6.690233 -8.645624 0.92173 -0.6261023 6.1408205 1.9285336 -8.967055 -5.408936 4.086186 -5.5652266 1.2538621 -4.6353273 -4.674309 -9.704833 5.2760167 6.901855 -4.1138406 4.4490023 6.6506314 6.871584 -3.701874 -6.5757375 3.3365474 -4.8137884 -6.5655565 -11.626951 -1.9431969 7.7143316 2.375917 -3.9976263 -2.3584027 -2.5377853 4.980761 -0.3520777 2.9092374 -2.2405255 -4.9726195 0.5914746 9.841618 -4.070765 -0.67755604 0.32920507 6.205465 -6.5590878 -2.1441329 7.5212545 0.18917789 -6.0463896 1.6989492 3.300259 6.1123486 7.9152894 8.739785 5.4432564 -8.079467 0.94062555 0.8440218 8.5462885 0.6692469 3.5141706 4.2603793 2.534699 -0.95894414 7.825962 8.965664 3.1855822 4.505976 4.909506 -2.5914452 3.8786988 5.4878387 0.8084386 -1.424886 -6.9489856 -6.0250244 1.512039 2.905502 -0.15229127 -3.7743125 1.6640506 -0.16977341 4.914647 -5.4711413 -4.513934 0.9674276 -2.9004774 -6.8333273 -3.8086321 2.7234347 -1.776505 7.3428354 0.70913327 0.57562757 5.0308824 -4.4789925 5.856198 2.4875195 4.95919 0.112351485 0.6569687 -9.274027 -7.5927653 0.03552322 -2.2853081 1.2297194 -5.272439 0.23222141 -2.184078 3.907807 -3.469251 -5.7743287 3.729241 1.9386909 -2.259931 2.5081086 0.5220558 7.7089677 5.9073358 -3.5447898 1.1388998 2.8425832 -5.623787 1.2455941 -6.165385 -0.22508767 -4.999893 -1.579607 3.8378127 -2.0936136 4.629591 -0.93031734 -2.9663718 -2.907985 -4.388848 8.620236 7.314215 -2.870983 -0.17918706 0.741014 -1.0210178 -8.47338 -12.348457 -1.6298258 -0.33178747 1.7792814 2.03631 -7.643192 -12.165113 -1.9644761 9.950768 4.0930233 4.1999125 1.5489383 12.553974 -0.8691802 -5.154778 -13.508633 1.2004919 -2.4158087 1.3846241 6.755803	Ergosta-5,7,24(28)-trien-3beta-ol is a 3beta-sterol having double bonds in the 5- and 7-positions and a methylene group at position 24. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol and a Delta(5),Delta(7)-sterol. It derives from a 5alpha-ergostane.
44229226	-0.40174055 3.8411496 -1.6596949 -1.9459512 -2.8926926 -5.9187117 -3.9868026 1.675662 -1.2819707 4.429232 4.6280165 -5.0221047 0.66055256 4.5438123 1.1234387 -2.725986 -0.95900625 1.3104588 -5.7803984 1.7762322 -5.657656 -5.704637 -4.4139876 -2.216381 0.3168917 1.3712851 0.11255008 3.77643 -0.5308273 -4.6917124 -1.9388152 -4.767551 0.69000727 2.756797 1.9145435 2.619693 -0.42156303 1.665257 1.1215435 3.0173018 -0.80080616 -2.4856372 2.3272414 -2.5412538 -1.7239429 -0.2753886 1.5389199 -0.7634245 -2.892996 2.8747015 6.501836 -0.17715354 3.1451344 3.3549967 0.352857 -0.1809542 1.2485464 -3.2954059 -2.1517003 -0.43324077 1.5292128 -0.6911969 -1.5020655 -0.73009205 -1.7763731 2.163666 2.0859084 2.0538352 0.14863954 0.4408371 1.3141944 2.7359204 -2.1713984 -0.7793169 -1.5001446 -1.6829901 -1.9052085 1.9852837 1.2288834 4.659507 -1.02384 -3.6391973 0.74924636 1.6888726 1.3458613 -2.3922532 1.9869076 1.2287316 2.3002117 -0.1252456 -0.2862565 0.26383305 -0.21982747 -0.69646657 -2.9738724 2.669853 0.51386446 -0.0689084 -4.316594 -1.8713988 -1.6410936 -1.7906444 -4.8046603 -3.0337129 2.1775331 -1.8414103 0.89329493 -3.0909731 -0.86307704 1.4101034 -3.008736 -3.88765 -2.5768673 0.3096665 3.4652474 0.6311294 1.8157177 -1.3009007 3.156456 1.5279232 3.044027 -2.1363378 -4.274334 -1.5214903 2.4359632 -3.5646272 4.542817 4.7148886 0.08517441 0.37417763 5.6676145 1.3044653 -3.160064 -0.7238269 3.867485 2.1601307 1.638273 -0.23300035 2.8530006 2.1303303 -0.61190104 -0.66116136 0.42095202 4.8544426 4.5970383 -2.02594 -0.16972283 0.09878552 -0.8824878 -0.20434518 2.26169 -1.6153579 -7.689441 -0.9377929 -0.7701205 -1.0451533 4.356177 0.95534104 -0.021959096 -0.8602778 -1.2441179 3.2028005 -1.612432 -4.248676 3.1602068 -5.206308 4.0807476 0.5488743 -4.7562213 0.36285445 -0.76491326 2.2644079 1.8282017 -1.9636385 1.765359 -2.631749 3.5182543 0.6988839 -1.3636969 -2.3009393 4.4340777 1.7975097 -4.906165 -1.8215503 1.2965593 -1.5508022 -5.9283223 4.3020973 1.0520203 2.1438105 4.111644 4.5248876 0.96239907 -1.3374113 -4.8254085 0.7333708 2.4231644 1.4303197 0.33200896 -0.8003364 -3.612858 -4.7259727 -0.39391237 1.8265007 -0.3073347 2.4504256 2.066801 -2.2364252 2.8372197 1.9192368 -0.9133924 4.031257 1.4402248 0.39326167 2.441877 -0.8538007 -4.0951853 -0.04421006 0.07793146 -1.3268615 1.4648633 -1.8757404 -1.4221473 0.6386553 -4.711814 -1.6148472 2.752375 -1.6989818 -1.3479502 -0.86410755 -0.028035078 5.504093 1.1025634 -4.0063477 2.3937182 -0.30683035 2.1716156 -1.700213 0.89208627 -1.6649818 -0.27671838 -1.5322468 -3.5492206 -0.48955467 -0.7173206 -3.800403 0.8951441 1.5572935 -4.1528335 0.109713934 3.642536 3.0579476 -0.52735955 2.2007446 -1.4459817 -0.6452545 3.9726162 -3.0227373 2.3386297 -1.9865943 0.092199475 -2.7056665 -1.3455551 2.2231812 -2.1868188 0.62271816 2.2948403 -0.66965795 2.4604514 1.1334692 0.16204353 1.1044245 0.009950787 4.6015863 5.349877 -1.5515102 3.3145447 2.252446 -0.9343621 -3.0296962 -3.8709903 -2.4609706 -3.0572352 2.6552408 5.2266965 -1.041096 -1.1991144 2.3036191 2.8115082 0.44318154 2.600764 2.9800828 3.6475174 -2.0400417 -0.014545381 -1.8841815 2.8940961 -0.77562726 0.7686689 3.2583978	L-dopaquinone zwitterion is zwitterionic form of L-dopaquinone arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-dopaquinone.
3994	-1.2377789 4.9775567 -1.8919365 -5.8459425 2.9101057 -5.877322 -2.7909522 5.8519053 -6.907322 4.85596 5.8692775 -6.304847 2.0498383 -0.7559279 3.440325 -4.1385527 0.92316437 0.6337105 -9.429151 3.9851534 -5.7786336 -4.9783754 -1.0430601 -9.901885 0.1797845 3.8919635 2.4332075 5.3760457 -2.187733 -9.177086 0.29122427 -2.5885324 -0.34613293 6.8173504 3.3540952 5.7243004 -0.937316 8.987362 0.33349466 4.8909206 -3.4189131 -1.1112684 0.5115485 -2.698913 -5.3971663 -0.06552683 2.6657166 -1.617301 -2.1281693 5.2891893 6.952025 0.35398936 4.975774 3.6800761 2.7787828 -3.1814685 0.8894487 -2.8537297 -2.2324865 -1.2407025 -1.2376829 -2.0494647 2.74492 4.6957297 -2.2728252 2.7337835 0.88673407 -1.3879238 -0.99811405 0.36022043 -0.1781702 0.70587957 -4.8811383 4.2380466 -3.0070276 -1.0844486 -3.010891 1.4744077 4.5619974 4.466031 -3.3882608 -4.330782 -1.6730202 3.1706178 3.05117 -1.6973209 1.3294615 1.3879796 5.7887588 -1.6033643 0.008472588 0.87423 0.18190381 2.9366784 1.089469 -0.48914477 1.0945255 -2.1378126 -1.0700005 1.5198832 -0.27985382 -0.3989544 -3.5977483 -1.2184316 -0.6550479 2.1479485 -0.6557596 -3.1062388 0.8237676 5.081182 -6.9168153 -0.44348747 -7.0749536 -2.3974748 3.7806625 -2.147998 2.2738626 5.186485 -1.1488413 7.125794 5.0566626 -0.7586125 -3.4987671 -0.6844777 5.2177563 -8.653261 6.8743124 7.878136 0.50920814 4.924573 9.158778 -1.6208372 -7.5663157 5.502357 4.2426205 0.084949225 -0.9911268 -3.7822442 7.490646 1.5118489 -3.057063 -0.40465847 0.76901364 3.9094162 8.295363 -8.773163 -0.8435497 4.8043933 -6.932708 1.4666789 6.167216 -4.1527815 -6.836072 3.732153 -3.0103257 -2.150129 4.7091794 1.9340391 6.7544556 -5.5602875 -5.71876 -0.6634483 -5.5689607 -2.9585676 6.4690776 -2.959744 8.8362 7.737357 -5.1361156 1.0955821 0.99784964 2.2571516 3.4856806 2.518168 2.1177204 -3.3361611 8.280599 3.9789953 -10.341023 -5.86361 6.5279617 -0.9650625 -5.52009 1.9382932 4.76484 2.0268505 -5.458122 2.6226628 -0.7398244 3.148417 6.8366537 3.3982716 -0.5027482 -0.54630995 -3.1640208 -1.4758872 3.2836637 2.6556683 1.5548499 0.5878689 -1.9634054 -6.7186565 1.8838859 2.957998 0.08884472 -2.37954 2.7661872 1.3277202 3.4245536 3.055863 -2.0561392 4.802168 4.826091 -2.4088006 5.026668 1.8616583 -5.5188107 1.9696481 1.9631053 -1.9837214 0.08391541 -0.18818305 -6.7815423 1.1326704 -8.1630945 1.9803035 2.181925 1.3627846 -2.097651 1.0997844 0.35784516 5.0893397 -4.8943543 -3.5173764 0.09877782 2.8831344 0.33751124 -0.58861816 -0.4060889 -0.0041400455 1.3684294 -0.86627495 -0.059493646 -0.91450477 -1.2672728 -1.2344736 3.3494077 -0.93006104 -4.8619304 5.155612 6.111111 2.2552671 2.5352008 2.357245 -3.603437 -0.98418653 5.7133765 -4.3639345 -0.7369618 -5.3384633 1.0377381 -4.406428 -2.843222 0.05010438 -0.9586308 0.69580054 1.4133555 1.0261538 5.2608886 1.7940907 -2.1244333 -1.2776003 3.2728095 6.1710124 6.281063 -2.3795376 -1.4634819 2.1905599 2.7372906 -2.02054 -7.5668464 -2.936513 -1.3899658 3.7215292 4.37339 0.069017574 4.7438745 -0.71468055 4.507756 0.6161059 6.4658012 -0.3026889 4.9870486 -1.0187697 1.1678158 -7.3042808 4.5859203 2.3745742 5.2837534 3.5457456	4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is a benzamide resulting from the formal condensation of the carboxy group of 4-(dimethylamino)benzoic acid with the amino group of 7-amino-N-hydroxyheptanamide. It is a potent inhibitor of histone deacetylases and induces cell cycle arrest and apoptosis in several human cancer cell lines. It has a role as an apoptosis inducer, an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a hydroxamic acid, a secondary carboxamide and a tertiary amino compound.
24748764	0.25910243 2.3571737 -0.46301323 -2.7277393 -2.629698 -5.2592793 -3.8353298 1.8371463 -0.7526711 3.6737323 4.3566847 -4.374325 1.5138845 5.9998217 2.2329495 -1.3101356 6.4362984 0.031707063 -9.90756 2.7786372 -3.643719 -3.9692485 0.41745234 -6.08043 -2.415721 -1.6271045 0.647889 7.756153 -2.9774327 -3.2683597 0.18938643 -1.1548706 2.6874413 5.7050867 2.0144916 4.4008365 1.7852162 2.5871346 -0.48187956 2.0256531 -1.5660626 1.5016497 1.1931713 -4.7009916 -2.3970673 -1.7410161 4.3740435 -1.0540969 -0.92578435 4.463116 4.5022674 0.038341045 3.189665 2.3187623 1.0023072 2.405447 -0.43727207 -3.0481393 -2.1526318 -2.8743463 0.8422856 -3.6739154 1.6828344 4.1372037 -1.1962321 -0.63902515 2.490797 1.345506 0.76145583 2.8950808 -0.2801969 4.2076178 -3.9615479 1.8693908 -0.6169663 0.49245778 -4.9289804 4.1224704 5.0398073 5.418758 -1.0338748 -2.1260982 0.88401586 2.048637 1.0244877 -2.2021136 1.1608558 0.766858 6.40961 -1.0933802 -1.3918389 -2.9287205 0.77346206 2.0343523 0.9819977 2.6832948 2.382062 1.9266816 -2.7192476 0.04030676 0.07353892 -1.1695185 -2.675498 -2.6836216 2.2321684 -0.03635177 -1.2394665 -1.5014236 3.095788 3.2951863 -3.5986288 -4.59774 -5.0286326 -2.1201859 2.9357781 -0.19367383 1.9535416 1.3337241 1.4532354 3.4527762 1.434195 -1.2367096 -3.0218797 -0.78490216 2.4702497 -4.7802997 4.7285085 4.721351 -0.105772376 4.360457 4.525539 0.11253805 -6.181442 2.9470897 4.279721 0.83617675 -2.0293407 0.7598828 4.9062552 3.4677987 -4.019872 -1.5511141 -0.9421817 2.4734914 7.561161 -8.689561 -2.305361 2.872574 -5.6675224 2.43754 3.7922082 -3.1778958 -8.832641 3.4408526 -1.5522734 1.7489219 2.6485913 2.6567132 3.713927 -4.3469014 -2.1138985 -0.34395084 -2.8421514 -4.116143 1.8927417 -1.5066948 8.801829 5.201241 -3.4688215 -1.482421 1.5082252 4.201759 3.2858987 -0.22791192 1.7195644 -2.672342 6.7403 4.4692607 -3.2241623 -1.8370731 5.494447 -2.7879038 -3.7462401 -0.7869039 3.5198705 -0.18893223 -4.445984 2.126592 1.1326869 1.6470648 3.9885297 0.96262276 1.0650097 -2.5221276 -0.7767467 1.4044793 1.4814067 -1.8138133 -0.2338125 -0.81778246 -1.2685419 -3.709302 1.9051481 1.5446078 -0.71299326 1.29363 0.43223095 -1.0991914 5.475379 1.9985178 1.2294531 4.1483917 0.0034470856 1.5411073 1.9109837 2.8268285 -3.2062204 3.4826298 2.886863 -0.9373642 2.0710578 -4.55109 -3.8063831 1.0382922 -7.0390244 -1.2770784 1.9079237 0.30544567 1.1148864 -1.3997535 3.1426868 7.28144 -0.7806052 -1.4154193 -0.28822455 1.1219194 0.96479905 -0.20568773 0.6187034 -1.7217478 0.919158 -0.12540074 0.2978258 -0.18128349 0.38516805 -0.8310578 1.2540343 -0.45286632 -2.7307646 1.8750536 2.28526 5.047685 2.5746663 0.9327952 -3.1794791 0.16819686 1.1685632 -3.3439739 0.9028479 -2.209708 -0.4805321 -0.8412006 -2.9885893 1.3070827 -1.9956937 -1.219213 1.1311746 0.6811832 2.1396286 1.2686789 1.3506272 -1.2686573 0.6858892 4.691649 7.555143 -3.0484636 -0.0054501295 1.8964151 -0.743384 -0.1880559 -6.26499 -3.1846204 -5.484636 3.9034152 4.0316825 -3.0049021 1.4632827 -1.1797686 4.1507473 -0.073456556 5.013504 0.9646657 7.1943545 -4.8717966 -0.75919354 -5.7851567 0.5369543 3.0183764 1.2264901 3.5283456	Methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate is a benzoate ester that is methyl 4-aminobenzoate substituted by a 2,3-dihydroxy-3-methylbutyl group at position 2. It is isolated from the wood-decayed fungus Xylaria sp.BCC9653 and exhibits potent cytotoxicity against African green monkey kidney fibroblast (Vero) cells. It has a role as a metabolite. It is an aromatic amine, a primary amino compound, a benzoate ester, a tertiary alcohol, a secondary alcohol and a diol.
5091716	-0.85490024 5.8344183 -1.1279281 -4.6099014 0.5228775 -6.7015452 -4.9842644 4.2497487 -4.2994013 1.7168581 4.20373 -2.285179 0.6253782 1.4989501 2.6446044 -3.0995657 1.8188264 0.58074105 -5.394057 4.003816 -4.4951034 -2.258994 -0.4636262 -6.2353296 1.4631267 -1.8814027 0.3618963 4.2854204 -1.3054014 -5.8166156 -2.5063553 -3.3124769 1.8010126 2.2356427 -0.7269281 5.027869 3.8442776 2.6257 0.0873989 3.1319323 -4.3781934 3.0515335 2.7349918 -2.4169624 -2.8062599 -1.5662155 5.648471 -2.9448795 -3.122392 2.1757145 8.166754 0.81571585 2.7211444 3.2854855 -1.3125521 -2.1820116 -1.1495566 -4.703385 -4.894384 1.047231 1.3196642 0.42187956 -0.18826003 0.47149447 -1.9120485 4.4750376 -0.49756515 -0.1510008 -1.4657041 2.184913 0.37743425 3.2139695 -3.8579578 0.49748695 -3.5047925 -0.4133189 -3.8720608 2.0734282 3.228997 6.334069 0.71778446 -4.0893517 0.75293773 0.8248018 -2.009998 -2.6097026 0.09557524 -1.8921497 3.970616 0.6829891 -1.5351622 -4.686688 -1.2307684 3.502071 0.03511992 0.65819556 0.7540166 -1.4729737 -7.3816524 -0.8802082 -2.0200896 -2.3023949 -3.9133644 -2.9846158 1.9856724 -0.2627031 -0.40937567 -5.5738645 0.9544736 1.1841916 -1.399574 -4.8070803 -4.3499794 -1.0855434 4.629419 -3.0203886 4.526455 2.0981407 0.23494944 4.2772627 1.2548879 -3.1170318 -3.1514916 -1.4591135 7.1190395 -4.6385555 4.564721 4.777943 1.1809393 -0.020266864 5.8751745 0.9417548 -7.171641 3.845111 3.5953777 2.857757 -3.357336 -6.4408054 0.88170284 4.1407948 -0.36403382 -1.2771306 -1.0689985 2.999461 8.485459 -5.723727 -0.55740786 1.5401827 -4.0982947 1.4108915 7.858533 -5.0409865 -8.480607 1.2642531 0.042702854 -1.3096057 2.4885898 -2.2224374 0.80120295 -6.606925 -2.4820044 -1.4348054 -3.415019 -1.8165318 3.9183984 -4.124824 9.098237 3.1183546 -4.7746463 -3.4870079 -1.0349094 -2.6366649 5.751326 0.2658734 3.887248 -3.718621 3.5112417 1.090286 -4.8269362 -1.9618763 8.730439 -0.17449726 -4.26642 0.8359559 1.9569281 0.8203123 -7.221539 3.0575671 -2.3250966 0.9406784 6.7033043 -2.37157 -0.5111737 -2.1925886 -6.2985635 -2.613359 4.0555515 1.02255 -0.8382628 -1.4902593 -2.0145683 -8.697714 0.78575444 4.270783 -0.35995954 0.73615676 3.26779 -1.1131935 5.96536 3.944682 -1.2367429 5.8295946 1.3230007 1.2254165 5.530623 0.4621483 -4.956344 0.6224631 -0.052670836 -2.1748652 2.693879 -4.3618965 -6.869535 -2.2728407 -6.5728254 1.7865106 5.945097 -1.3199797 -0.26211634 -2.3566782 0.43563563 7.96999 0.26769215 -1.7809173 -1.4414072 0.51820695 -2.331951 -1.1716814 1.0382438 -0.46652877 1.1615187 -2.7801285 -3.5319877 0.10072631 -1.0216275 -3.7896316 3.746832 1.0612768 -4.867549 2.6991992 3.2592156 5.8944874 3.5746715 -1.6484817 -5.0150743 0.6927569 4.414543 -2.791982 1.8153472 -5.768287 -0.9804714 -2.354854 -4.3296576 1.5509976 -5.0620384 -1.5552832 -2.4382176 2.5187669 1.7173523 2.9563847 2.3438265 -0.88204914 3.863605 8.548092 7.6794157 -5.3279533 3.0652902 4.523236 -0.8689185 0.42599782 -6.4786563 -5.793133 -3.6217608 5.2642746 3.0430965 -1.7677805 5.00007 -1.339114 2.59865 -2.1054666 4.5024624 0.99239355 4.584414 -2.6814816 1.4567593 -4.268459 1.6120098 0.62297386 1.0188671 4.6586623	N-benzoylanthranilate is a benzoate that is the conjugate base of N-benzoylanthranilic acid arising from deprotonation of the carboxy group. It is a member of benzoates and an amidobenzoate. It derives from an anthranilate. It is a conjugate base of a N-benzoylanthranilic acid.
51041099	1.1632568 3.3566194 -1.3560135 0.24901131 -2.4030168 -4.5818872 -4.6455617 -1.6252344 3.1707485 5.6434946 2.8766243 -1.5062433 -2.5514946 8.020572 3.095645 1.2820578 7.553138 -1.4071387 -8.1877575 3.9083884 -3.8826792 -10.047437 -5.9376826 0.6969466 -4.087609 1.9152864 -0.56345886 7.662989 0.29849494 -4.7193804 0.9769694 -0.8867349 -0.55194324 4.016577 7.9483175 -0.76302296 -0.9798049 4.581281 -4.1711016 -0.9631873 -4.244188 3.6759772 7.893782 -2.8740654 -0.5520824 -4.6205416 0.4499841 -0.7361034 -1.4984727 4.989427 5.2728324 -3.7422724 5.783835 -1.6062083 2.7875369 5.332965 -2.2853615 4.3720894 -1.6598642 0.32546675 4.964775 -3.3443887 -2.0170102 7.629277 -2.0559263 -2.1528327 2.0743818 4.622995 1.2493334 -3.296629 -3.5091653 2.0754976 -5.1635065 -0.1753117 4.039026 -3.1515026 -1.9526222 6.792703 2.2524774 3.7177439 -3.2110343 -1.2912575 0.98249066 4.379857 1.9888024 -4.403059 3.2923727 -3.8574872 8.06592 -3.3875685 1.3498126 -0.3046838 -1.6794837 1.3649111 -2.3651013 3.160133 -0.15910152 2.2699711 -2.2158751 -3.1558824 1.7776874 -6.0387125 -4.620826 -0.038094662 6.8463473 2.784543 -2.2769094 -5.4105034 -2.5874617 4.4084163 -5.330538 1.0112875 0.94946176 -1.0502132 7.3050485 -4.2254386 0.24973774 -0.11893008 4.3547544 3.979072 2.165184 1.6124661 -3.1694775 -1.2106104 6.6067185 -9.689437 8.299677 2.376794 -3.459177 6.7714615 1.7190176 3.032716 -7.1959176 4.7502103 9.547844 2.7485585 2.3439455 1.4577717 5.5103946 7.046396 -1.7959114 -0.7973445 -0.19408312 2.9334984 2.332647 -3.127647 -4.0353703 4.014788 -4.7954006 -0.8973565 -0.82953304 -0.7622375 -5.7003937 2.132032 0.8986201 -1.3732616 5.4238944 2.8305888 5.5462093 -4.3276215 -3.9799109 1.5405941 -3.749665 -2.432697 -2.6120965 -0.41829637 7.9301925 2.8341694 -6.8441024 -2.169563 2.0025 5.4556046 1.1319296 1.1522534 -2.367974 -2.17652 -0.09134254 4.342739 -0.765568 1.6207968 -3.343022 2.1533928 -6.289214 -1.1648399 3.226607 -1.9215584 -4.4288735 2.1681035 1.1080033 0.43317628 5.2078953 2.4660811 2.4795632 -0.74678355 2.835919 -0.24641292 5.5382905 -0.12243147 0.6249683 2.2687309 2.1229541 -1.0749638 2.9592762 6.695623 2.4473531 3.0919101 2.505319 -0.7114678 1.7379261 3.497688 1.0579551 -0.35566947 -1.9172155 -4.163641 0.50103974 1.5293106 0.1376592 -0.8496317 -1.3139844 -1.4750527 2.6096344 -4.739193 -1.2954612 0.76856226 -1.2694322 -5.4459906 -2.1279507 0.906174 1.4665618 1.4269633 0.46642497 1.0803506 3.9946744 -2.058993 -0.25208157 0.9983696 2.4373035 -0.15952492 -3.63366 -6.5295644 -3.014129 -0.68588763 -4.7641063 1.4868007 -1.8883401 -1.9359478 0.6403927 1.5380191 -2.6168432 -5.9631333 2.3676193 1.37832 -2.399152 2.7952898 1.3375211 4.696108 3.6460109 -3.6226218 0.3004821 1.3017598 -6.397569 0.7403784 -4.0715547 -0.17467256 -3.8840885 -3.3556159 1.0445518 -1.5140107 2.8093915 -0.05931622 1.4292543 -1.6804394 -2.638799 3.8786867 5.302095 -0.54566795 -0.51022875 0.1960557 -1.7405791 -0.82577986 -6.6325517 -2.2433832 -0.81881434 3.8448493 1.6237763 -4.978783 -6.630303 -0.4175236 5.690902 3.2325113 0.7958134 -2.6090982 9.858821 1.0447103 -2.6779137 -9.020657 2.0734696 -3.1804183 -0.6279192 4.442323	Flavalin B is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava, and has been shown to exhibit neuroprotective activity. It has a role as a neuroprotective agent and a coral metabolite. It is a cyclic ether, an organic heterotricyclic compound, a cyclic ketone, a secondary alcohol and a sesquiterpenoid.
89915	-0.55621827 4.270108 -2.0249705 -1.729588 -0.6750866 -4.0127797 -4.7601223 3.0207312 -2.5131633 2.2848854 4.608499 -3.6941254 0.83411604 5.4885974 1.6556381 -2.5580008 3.9242582 0.9855195 -6.4078174 2.6265633 -2.3163385 -0.9532315 -1.451548 -3.299653 -0.8753701 -1.6310685 0.96645784 5.2894773 -1.8761156 -3.8807929 -1.0979908 -1.0596493 1.9129598 1.4295261 1.0178555 3.3545725 3.370323 1.9401596 -0.2171443 1.0123863 -0.66744816 1.7207323 1.6998138 -1.8119838 -2.2324536 0.7203405 4.5754304 -2.199072 0.011991896 -0.27740142 4.051713 -0.72138184 2.074663 2.2201228 -1.570853 -0.88890696 -2.9158154 -3.851091 -3.1335974 -0.65607744 0.3764199 0.77844065 0.2941481 1.7095208 -3.220171 2.4421175 -0.63247585 0.228665 0.4267885 0.14204615 0.8220211 1.7078762 -2.2264214 0.2955598 -1.1381572 -0.5732398 -3.4042068 3.0707483 4.484048 5.235352 0.40293065 -2.937491 0.8879704 1.4465129 -1.6756454 -1.4659469 0.60091645 -1.4582599 3.4431322 -1.8102548 -1.5559082 -2.1468024 0.7465843 1.3719928 -0.493352 1.2504708 0.12954043 -0.58991325 -4.1320815 -0.66704947 -1.5163949 -2.2674153 -3.309746 -1.4303938 0.5435745 0.19520876 0.62431794 -2.977838 1.2697914 1.0020946 -0.9359632 -2.1350815 -3.4503958 -1.8532846 3.2022707 -2.7538333 2.3540957 2.626577 0.94880515 4.232518 1.1771611 -0.6724856 -2.073253 -0.43819964 4.1719437 -4.593675 4.234644 3.5521522 0.67540634 0.88744473 3.5866835 0.655631 -5.979348 2.001306 4.331179 1.5763925 -0.9086934 -3.8133323 2.1958442 5.028258 -0.7761911 -0.16616367 0.026361138 3.1928923 6.428555 -4.473202 -1.489192 2.3655605 -3.4268894 0.17205596 5.3539157 -2.4933903 -8.08822 0.8640667 -0.14704886 -0.79928666 1.5834147 0.19456545 2.5998971 -4.3447385 -2.9398623 0.6235193 -3.1356635 -2.3729331 2.6828747 -2.6403303 5.710887 2.8787105 -2.8698728 -1.7573698 -0.3089561 0.1458728 4.5436797 -0.6105792 1.8484044 -1.7139946 2.6457145 0.83187073 -2.5138428 -0.42505693 5.021407 -1.1207678 -3.0331893 -0.5682776 2.098019 -0.9441655 -4.7822886 1.7710488 -1.8373477 -0.7042086 5.2387333 -1.1638844 0.5532109 -1.6727983 -2.369228 -0.16402543 1.4134439 -0.93041295 -0.25171512 0.5222566 0.91775537 -4.752934 0.021791026 1.1899462 0.29024482 2.3318932 1.8327162 -1.7240444 5.197881 1.8056847 0.17558189 4.1027565 1.4564584 1.203649 2.698392 -0.15914814 -0.29033396 0.961844 -0.7253674 -2.055162 1.1557163 -2.5954823 -4.5953 -1.8185203 -3.5475595 1.4242996 3.0558295 -1.5851088 0.17561987 -1.4507674 1.1248331 4.254802 0.626893 -0.71803916 -1.2183272 -0.591882 -2.0546505 -0.27616477 -0.34118578 -0.71726936 0.3813543 -3.7192714 -2.659953 -0.84503937 0.03624092 -0.74474883 1.2362562 2.0012436 -3.5036757 2.3238983 1.8863146 3.956543 3.4875934 -1.0785909 -2.90876 -1.0954521 2.3595846 -2.7443292 0.6635345 -3.9356377 -0.25750497 -2.971546 -3.990383 0.9448822 -4.9185743 0.37539876 -0.7523948 0.91045284 0.8634788 2.201973 1.7655425 -1.7245156 1.4385964 5.5671973 4.9019246 -2.1603627 1.9438587 3.1955009 -0.6992523 -0.5380796 -5.9919987 -2.5083022 -3.71766 3.442914 1.5946969 -2.1322675 2.701019 -0.18175253 2.4284716 0.6104699 1.8640267 0.2909295 4.820447 -2.0599382 0.74080044 -2.039887 0.21474725 1.1525915 1.339615 1.7811363	1-acetylindole-3-carboxaldehyde is an N-acylindole that is N-acetylindole carrying an additional formyl substituent at position 3. It has a role as a plant metabolite. It is a N-acylindole and an arenecarbaldehyde.
151023	-0.9232255 3.1389866 -1.5826765 -5.7145386 -1.6546018 -6.5001774 0.21743716 3.2967415 -2.4443386 0.17032233 1.8213232 -7.242819 0.02396528 -1.1854304 -2.0823746 -2.8854089 -1.0177401 -1.538975 -6.9993896 3.2988129 -5.7979984 -5.5542545 -2.462231 -5.4325633 -2.3728852 1.2679284 2.4642344 2.8947344 -3.2405944 -5.728886 0.41652036 -3.401777 0.44272768 5.3536334 3.439921 3.8986368 -1.5088422 3.5687673 -0.3380732 6.4345107 -1.7422457 -0.5469182 -1.3711216 -1.4808571 -7.8769684 0.21956521 -0.49437413 2.31307 -1.9535944 5.049101 4.1148806 1.730061 0.55351615 3.435101 3.4514198 0.14622314 2.158131 0.7708848 -0.26842773 -3.015282 -0.8579631 -5.0184736 5.531266 6.1708655 -4.449618 3.6701462 4.593274 2.9982507 0.37403244 0.7089535 1.2193693 4.945425 -6.0663486 -0.3694705 -3.446477 -1.5091677 -3.4657023 0.992843 0.8909662 5.2988005 -5.5590234 -2.1067426 -1.8301197 4.5353007 3.6308696 -3.8860416 -0.9286797 3.2240968 5.2920556 -0.34554902 -1.2742426 0.4512526 -0.5468695 3.4219928 -0.7812406 2.7752457 0.64514214 -0.25892377 -3.6323946 1.5703259 2.1856186 1.2769201 -3.0888522 -2.9471948 -0.9442686 -1.7389343 -3.1417189 0.75538474 -1.6470449 2.952152 -3.2917664 -3.265915 -4.987234 0.6239915 -0.63373625 -1.2999612 1.8825462 4.1766815 1.7016757 5.187698 1.4310697 1.0087302 -3.7400355 -0.29065078 1.0471896 -4.305892 7.273675 7.7524757 -1.497261 0.18378675 7.8636904 0.30500588 -4.6016183 4.143612 4.394153 -1.4093993 -2.0379596 0.565788 10.599906 -0.6523168 -1.7135055 -0.6468171 0.0067885816 4.6283092 7.0435233 -8.912906 -2.8398051 3.7508225 -3.860424 0.63434607 0.8359355 -2.0473292 -5.791219 3.2063956 0.1504922 -0.117660835 5.1601186 3.7480967 5.178231 -2.0093946 -6.4362526 0.8764204 -2.1467485 -4.979434 0.58431816 -4.796147 8.034633 3.4522028 -3.3761504 -0.19517887 -1.3534659 4.7130938 1.6129134 1.3663152 -1.5109377 -2.7259028 9.258298 6.6337442 -7.966345 -9.571745 4.5669703 -2.1871326 -5.032166 2.678878 5.24308 3.7561197 -2.9215126 1.1920085 2.8076918 5.1451073 5.498794 6.1538053 2.0846214 -4.446286 -1.2486379 0.07207015 2.295217 3.2935956 1.6750805 -1.4969977 -4.359382 -0.9732764 1.2792357 3.9638681 -1.1313119 -1.9506083 3.8512993 1.0777012 3.7090554 2.8081305 1.4753169 -0.4506524 -0.5506258 -1.1823608 2.2668154 1.6831338 -5.252972 -1.0661879 4.203232 0.16809414 -1.5103211 2.6940513 -4.2445455 3.176215 -8.8613205 0.81939733 -3.184523 3.3573482 -5.3781753 4.209584 0.924847 3.1671615 -5.7179275 -3.1334739 2.777752 1.1200962 3.5411625 -0.18799987 -1.9902022 -0.8245134 0.0033999085 1.628017 0.37688646 -0.49027953 2.0048928 -2.9486172 -1.201745 -1.509038 -3.8805447 0.7963437 5.6396837 2.2620819 -1.6278687 2.73846 -2.3853788 -0.6819998 5.440962 -2.372704 0.75071394 0.480328 0.9388834 -4.6721096 -1.059921 0.107093066 1.911048 1.4103562 3.622185 1.1614621 4.270011 -3.167799 -1.5969708 -1.0040654 1.9620209 3.7400727 5.130413 0.11082595 -0.70981437 0.45441693 -1.5362029 -2.2025802 -5.9290605 0.881148 0.7805275 1.7615204 5.9747086 -0.8656298 0.04668124 0.89355046 3.717428 -0.0047760606 8.586693 -1.6522582 4.4746857 -4.0903125 -2.5881357 -6.123996 0.626963 0.19195734 3.5430684 2.5476534	Gamma-Glu-Leu is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of leucine. It has a role as a human metabolite. It derives from a glutamic acid and a leucine. It is a conjugate acid of a gamma-Glu-Leu(1-).
56951719	3.1368213 9.790709 5.738068 -12.868218 4.974533 -16.234528 -4.0302052 9.3298235 -4.612101 6.3287573 8.576984 -16.656866 -2.6308665 -3.1538455 -1.4847324 -7.7404194 -1.964165 4.9734435 -24.419622 2.9824486 -12.745442 -13.142958 -4.0783234 -24.157768 -7.635607 14.832387 2.304983 13.741291 -8.956593 -11.869773 3.219698 -9.010649 -0.23617607 13.678389 17.386126 10.177264 -11.247653 27.127289 -3.526234 12.720011 -9.406952 -15.128534 -1.6934841 -2.6142612 -17.436472 -0.4538586 -5.120699 8.97517 -1.290227 20.649914 14.18738 5.628316 13.422796 8.987026 14.64865 -11.369299 2.930885 2.096397 0.023845851 -5.8151584 -2.1057236 -21.58071 4.4464197 22.698418 8.256825 0.63505423 0.21125297 -1.1357605 3.2592876 -5.9866433 -0.9802036 -1.3402507 -10.778937 11.914726 -3.84086 -1.7302542 -7.4030414 13.63935 0.41337353 3.1480992 -15.543612 -6.7889647 -0.7863785 13.039897 6.245952 -2.1048815 10.940114 6.816889 23.320568 -10.811734 4.3492556 10.187883 8.3945055 -1.1605722 2.2936065 -2.7136853 5.339608 1.798788 8.375449 12.431373 12.601992 8.763617 -13.505995 -1.4252467 -9.580711 9.685336 2.1697059 5.374711 6.0780387 16.802568 -11.12626 11.276078 -10.811983 -4.0042825 9.177433 -6.66321 -4.861158 8.885831 14.501644 18.934818 22.822197 8.633876 -18.228874 -2.518271 8.327183 -30.731379 17.464857 21.221416 -2.7590852 13.116469 18.867529 -8.937905 -10.722804 13.733931 19.898176 -3.0136755 9.387678 3.3250864 28.4828 2.6451697 -14.895525 1.9273446 3.544421 10.1006365 27.797459 -27.38493 -11.844222 24.244686 -18.755802 3.7365756 10.074093 1.3717854 -14.20696 7.210806 -9.783158 8.5807495 17.379622 21.108368 31.996986 -2.968819 -23.362656 3.557169 -13.341288 -13.546943 15.534778 1.7145857 22.158499 17.239376 -10.9813 12.725733 9.820358 19.866104 0.5191154 -0.9059994 -5.8449593 -0.92319 28.515305 14.795006 -23.527958 -24.572222 -2.299014 3.203562 -12.08783 3.9990656 13.453798 6.416746 -0.7118345 -2.6871643 10.585494 15.36252 7.0957127 22.994188 -5.3318825 1.0504141 -0.7744553 5.465777 0.96753085 12.914001 9.716548 2.6943643 -10.710578 -2.148742 8.275738 11.395433 4.8617067 -14.331163 -0.5509522 1.5628079 -0.48895323 4.4333863 -5.325493 -3.2066255 5.5318284 -16.56698 -2.4044948 3.5291061 -14.025544 -2.1837237 16.319149 -9.589719 -6.6285024 8.814878 -8.116068 11.454579 -31.311872 -0.5815146 -12.572651 1.3478304 -9.9701605 14.89481 -0.6471788 3.2858105 -9.274492 -6.587502 0.6953881 0.5649886 23.20135 1.9367793 -12.748245 0.44757855 -2.5748992 -7.234401 5.5664983 -5.1907315 11.151375 7.3038006 4.651205 -8.332576 -7.5278225 12.077745 11.290744 -0.03482105 -4.156256 6.8034925 5.3969727 -2.1069226 10.148896 -18.6331 -14.649131 -5.591242 0.18020016 -12.038409 0.10848951 -7.3007936 10.601429 -2.558766 4.2713575 -9.242844 17.42796 -6.6066966 -8.52432 -6.231921 1.563538 3.8794909 8.587713 24.49526 -7.902751 -9.998894 15.238927 -3.9471478 -7.7911744 -3.4145806 -3.6891007 -3.8693962 20.221298 3.4918087 -0.309999 -2.132041 16.214273 10.872126 16.340466 1.9719195 18.514612 -1.5140039 7.6173353 -18.93144 8.269567 -2.1109776 11.068672 10.665644	Beta-D-glucosyl-N-(octadecanoyl)sphinganine is a sphinganine derivative having a beta-D-glucosyl group at the 1-position and an octadecanoyl group attached to the nitrogen. It has a role as an epitope.
25010770	3.459198 17.674046 -3.8466742 -15.604887 -3.492978 -19.41593 -8.5777855 13.674374 -0.0025489405 18.307041 19.534653 -16.031183 7.864021 15.042646 8.487498 -14.361886 10.597208 1.187085 -39.724373 -3.1616697 -4.610985 -16.026043 -15.758626 -20.976633 -14.805068 -1.0804926 2.6457894 36.73273 -10.668363 -17.71464 -2.5580022 0.78751576 5.4625273 8.96648 28.275473 9.408915 0.59573734 15.260474 1.391898 -5.951154 4.443835 -1.1512918 -3.3649056 -18.295801 -22.842703 5.22551 3.641509 4.353843 -2.4962854 15.126791 22.805218 -8.748713 19.447979 19.405214 18.48714 -8.700961 -8.464834 -7.014689 -9.442078 -17.198753 11.155212 -15.997254 7.458592 27.403564 -12.671041 6.946863 8.263945 -6.1947126 19.022703 -0.32979572 10.806851 12.185067 -29.854095 9.688192 -7.1651745 3.461073 -22.654783 15.195032 9.646313 -5.20729 -15.129577 -5.86215 -5.914569 9.027488 2.0551488 -0.9180099 11.499498 0.8339287 21.350431 -10.027145 -5.0150857 1.0874304 20.237055 3.055616 -4.7768993 -0.516307 18.383526 -2.4634328 10.931671 -3.5273554 11.69089 0.9393642 -22.195444 -9.868233 -6.716703 7.1964097 2.7397344 -5.0073867 11.846494 18.214005 -14.271949 1.752274 -24.72241 -5.480484 6.241817 -9.877782 -10.948842 6.501711 18.169758 26.71972 25.261208 1.6952255 1.3878663 6.32374 10.427533 -39.865612 31.841583 26.416153 -6.0928984 26.10643 14.695125 -0.8766647 -26.905107 21.447815 33.727974 -2.8860106 3.3786793 8.507253 43.96961 25.437403 -13.539818 -2.2029858 -1.5457556 17.070673 27.740545 -47.805626 -7.6545334 22.149124 -36.27838 6.6589494 0.3067476 0.94713 -39.86257 12.194037 5.460816 2.7417274 22.975668 33.36835 40.57233 -18.674038 -33.267887 4.595941 -17.965752 -20.256884 8.904938 -7.553594 23.674633 22.447021 -19.875168 4.760227 15.366332 22.712452 5.067157 2.1688392 -11.744213 -9.24483 34.259697 18.957756 -8.600057 -9.017685 -3.1047437 0.60147583 -19.117287 -4.2766094 21.527931 5.151903 -5.971311 -2.829371 2.6133819 -0.793121 9.581182 27.085327 10.287377 -7.4370646 0.41796517 8.147981 13.941826 -1.0846438 0.44239533 8.405391 -6.4042478 -3.8121433 13.084269 17.712162 5.0445237 -0.90075123 4.9948115 -11.954404 8.736685 7.47957 -10.898764 7.344886 -1.5122386 -13.520145 4.495112 2.849899 6.1127243 3.4193795 21.816797 -6.4533997 -2.5145264 7.5694704 -16.215881 12.056224 -30.02726 5.37276 -12.737205 3.209254 1.1483959 3.1567595 5.191693 11.183504 -8.477458 -11.594671 3.501854 1.9425437 17.157072 -10.677571 -13.917284 -18.84942 0.20734021 4.413417 -1.8020451 -9.897319 2.5024662 5.8021913 0.71964884 -4.9945846 -7.060345 15.245282 9.588949 2.9215665 4.1608024 2.8573182 5.684038 1.1540859 8.382808 -23.908463 -9.506112 -4.428124 -6.0866528 -21.236362 -8.570051 0.620831 5.42295 8.873785 9.686975 8.819508 10.539132 -5.61463 -8.754071 -1.2836233 12.4811 2.5542607 15.473267 23.254858 -0.06476475 -7.4694366 10.444724 4.091188 -15.415768 10.307576 -16.596487 -3.66961 17.791344 -9.354233 -2.439728 -9.538882 23.373991 12.608009 17.60703 2.2071104 21.90232 0.511574 3.2626393 -19.414253 -1.0247215 9.101624 6.897566 8.99519	CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol is a nucleotide conjugate consisting of CDP joined at the 1-position of 2,3-bis-O-(geranylgeranyl)-sn-glycerol via a diphosphate linkage. It derives from a CDP and a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate. It is a conjugate acid of a CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol(2-).
57339322	5.313618 5.936541 -4.6400547 -4.3269477 -6.693039 -5.886044 -5.8117867 -0.5259582 -0.6115667 8.899567 7.764843 -8.543537 0.52516156 11.927569 2.0343766 -0.7383013 9.636812 -1.8657267 -9.532616 4.2493596 -6.985402 -8.60418 -8.744354 -4.2008934 -8.341988 0.9995154 0.95101714 19.415497 -1.7154198 -6.1337566 0.9499206 1.7775723 -1.0645007 6.661759 12.677827 3.0802314 -1.7566354 3.7341092 -4.167748 1.7854925 -3.8957539 0.7177163 10.946768 -3.848612 -3.8968954 -3.428351 4.016358 -1.9822297 -2.1520088 5.857915 7.2891674 -3.5638278 5.1792054 2.8530643 2.1906397 5.987324 0.65058565 3.9668524 -0.9739745 -2.3936048 5.0191865 -8.291249 -3.2274766 10.889114 -4.5425067 0.79795563 4.734836 3.8804634 4.279851 -2.5450456 -2.1946654 3.5674798 -7.1829605 -2.6660886 4.074515 -5.7493343 -3.6278515 12.053556 6.126383 3.8926294 -4.9065013 -2.8666215 -2.0275927 9.007367 5.194487 -7.3047895 2.6711962 -5.2572002 15.452612 -6.4123087 3.0678463 -2.2105825 -2.0218847 2.3322692 -3.3653362 5.74731 -0.93733704 1.7879264 -3.7781065 -2.4714298 1.9191227 -11.31718 -9.508291 -0.7956268 3.877871 4.585845 -8.766992 -7.349389 -4.36047 8.465417 -8.848675 1.7630972 -0.5471746 -1.3376887 5.1028533 -6.359663 -2.0098891 0.6782787 6.872433 11.001133 4.4783163 3.702593 -1.2270608 -2.0432203 7.608285 -13.557061 12.521277 7.273674 -4.953214 8.92901 6.6684346 1.5224922 -12.724438 2.8806667 10.585921 2.7745159 4.561011 6.325973 13.758272 9.497242 -8.076111 0.00036480278 -0.66751933 8.219146 1.311184 -10.42891 -6.814354 5.3480797 -6.2201157 -0.39970225 -6.0020123 -3.9940925 -10.553101 4.853723 5.605486 -4.281829 6.864296 5.534113 8.698954 -5.1546593 -8.732051 3.5656705 -6.970785 -7.270379 -10.482935 -3.6986127 8.068715 4.1640143 -5.3804483 -2.0846243 -0.9676844 6.8861814 1.176334 3.2058065 -5.06398 -5.096265 2.022486 11.010408 -4.4988337 0.2164254 -0.67011344 5.4571295 -9.673319 -0.69018686 6.9082446 1.516517 -4.022162 1.9289246 2.7002592 3.9433796 7.487939 9.17253 8.280951 -7.49452 1.2350476 1.7537451 10.217622 0.54585445 2.6456385 4.3072557 2.469574 0.41870126 7.038182 8.962939 3.2044635 5.4626207 5.537535 -2.4915686 1.9071727 5.336001 -0.95363307 -1.1011716 -4.103203 -7.335707 4.717104 2.025156 1.6714396 -5.3088083 0.37274113 1.9261106 5.076387 -3.5043182 -6.696679 2.197505 -2.831819 -5.5330253 -2.9934769 1.4898489 -2.1255958 4.966775 0.38684762 -0.3787204 3.8337684 -3.3320115 4.2118955 3.1616263 3.790699 -0.9995277 -1.3974712 -10.149296 -6.9745436 -1.4156433 -5.4947977 2.0291038 -6.653613 -0.23068562 0.60548365 5.663965 -4.491254 -3.316308 4.9312935 1.8554077 -1.5490032 2.4160526 -1.207771 5.9158473 7.3205004 -4.337923 1.7626485 0.8841102 -7.339509 -1.140219 -6.2660074 1.778443 -6.9282384 -1.9302673 3.0523617 -0.36598906 6.515386 -0.4004887 -1.9889841 -3.2600508 -2.6620104 10.79296 7.1596813 -1.2541548 -1.2908988 0.08304603 -2.0512476 -7.9677567 -15.136505 -0.33013928 -0.91693735 1.3471196 2.657476 -8.167832 -10.579557 -1.1761979 12.203093 5.363311 5.738055 -0.68059283 12.307742 0.5557901 -4.728596 -13.902827 1.9442725 -2.7694724 0.8852986 6.6697097	3-dehydro-4-carboxyzymosterol is a 3-oxo steroid, the structure of which is that of zymosterol, carboxy-substituted at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group. It derives from a zymosterol. It is a conjugate acid of a 3-dehydro-4-carboxyzymosterol(1-).
278	0.7937781 4.038256 -0.88339365 -0.48312125 0.4832396 -4.434796 0.43132973 2.2702067 0.82612854 1.6252248 1.6033449 -2.5944564 -0.4617063 -0.18632665 -0.7278894 -1.3195118 0.99697864 -0.44128352 -5.093141 3.1247826 -1.434499 -2.8857725 -2.8161502 -0.85565007 -2.149676 0.1939772 -0.23288265 1.6911883 -1.1989267 -1.880243 -0.50763685 0.12331639 0.7640997 1.9752443 2.689268 0.6003915 -0.6877308 2.1324453 0.57591784 0.31761685 -2.5130246 2.4832628 -1.4941729 -1.6793972 -3.702416 0.20180319 0.47572118 -0.00018497743 -0.8956414 0.32707104 2.7252374 -0.65455115 0.8744209 1.3259714 2.628026 -0.46359545 -0.4044153 -0.9304722 -2.162303 -2.2060587 0.5538239 -1.5373983 2.0436122 2.8574152 -1.6642553 2.060086 0.5054347 0.4928384 0.6745003 1.467592 0.8485435 2.4049118 -4.426492 0.7833767 0.0031989813 -0.31429616 -3.0131018 1.0991973 0.24359486 2.4036264 -0.75479114 -1.9636124 -2.0081105 0.65281063 -0.04638061 -0.59025204 1.8888038 1.1471636 2.0888932 -0.5663748 -1.6969872 -0.0014196197 0.15822381 0.90592194 -1.6219947 -0.03586693 3.1099076 -1.6052146 0.9045603 -0.5133164 3.198146 1.0177667 -2.6349232 -1.091948 -0.5694536 -1.7863244 0.79039747 -0.8835082 1.0011894 2.3992724 -1.34167 -0.943557 -1.1189604 1.0211124 2.6790886 -0.2187959 1.141669 -0.2801984 0.778116 0.8088876 1.488975 -0.10808872 -4.56498 0.54280984 -0.03474365 -2.107519 3.8965888 2.816784 0.16790003 1.9703435 2.3885086 0.9245913 -2.6298623 3.231669 4.0560036 -0.011786595 2.4105124 0.51641613 4.4381104 1.9481395 0.4574808 -0.36721885 -1.1278081 1.0953137 4.042731 -3.2868812 -1.1430739 4.1303687 -2.6828246 1.307005 2.8676226 0.83581126 -3.691265 -0.70474714 -0.3440712 2.1468415 3.9966483 2.8990564 3.4349978 -1.8585143 -2.7196586 0.11904495 -2.852672 -0.85652554 0.863806 -2.6093519 5.6401353 1.1648673 -2.6506321 -0.61210954 1.1076074 2.7262769 2.814344 -0.14641538 -0.26689783 -0.8903762 3.654881 1.8994607 1.0369213 -0.9083354 -0.7734761 -0.8743596 -2.0862987 -0.9250033 1.7417561 0.14854765 0.034780025 -0.63227844 0.70638895 -0.32769775 2.956115 3.0161557 2.0174913 -0.87255335 -1.6403761 1.4486336 2.5167449 0.2894646 -1.4666387 -0.47196847 -3.4209795 -1.8836726 2.2168865 2.3935559 0.95341575 0.4855163 0.5626832 1.5568259 2.2264395 3.6800332 0.9965006 0.1930691 -0.51834023 -0.47762933 0.54899913 0.79203415 -1.3212531 1.3410213 3.578411 0.45855203 -1.4787796 -0.68476975 -1.0394032 2.1924393 -2.0831456 -1.2810576 -1.3368499 0.0059340484 -1.9143951 -0.11484969 0.46401855 1.9242353 -2.0716152 0.38739252 -1.0771757 0.5567116 2.7049544 -1.7661846 -0.9669002 -1.018059 0.7846821 1.0881491 -0.44011736 -0.2794236 1.4691913 -1.9875433 -1.062392 -0.30998963 1.1436896 -0.6615079 1.3894054 -0.13535166 -1.2353189 0.7749658 0.50836134 2.4614694 -0.11650348 -2.926314 0.11983852 0.049543805 -0.49201477 -1.9227276 -0.15502234 -0.6594592 2.0351262 -0.5608009 0.8972114 0.44849774 0.08011992 -1.4914073 -0.9762536 1.4680992 2.335268 -1.6850791 1.8003583 1.4774992 -0.79690665 -3.336465 -0.6338533 0.23097661 1.2760941 -2.0798414 -1.4275626 -0.80372584 0.6392501 -2.5633607 1.8168018 -0.70864964 0.044838786 -1.6144055 1.6939708 -2.635622 0.7576978 -1.0434264 0.41915795 -2.1426165 -0.6192237 1.229534 1.5686928 2.6695843	Carbamoyl phosphate is a one-carbon compound and an acyl monophosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a carbamoyl phosphate(2-).
12303796	4.1700506 8.379742 -3.7120447 -1.1683832 -2.2953978 -8.708832 -12.868779 -0.304418 2.238759 5.2656493 5.508604 -7.0226808 -1.841891 15.2224655 2.127743 3.1767004 9.118127 1.7071537 -6.520243 7.684615 -4.088447 -2.013974 -9.629903 -4.9967084 -5.9056535 -0.18314879 -0.6949613 13.664619 -3.3675885 -3.4950547 2.8127978 -2.435597 1.7251985 5.8136244 5.552497 -1.4686116 0.5685343 4.1615233 -5.550098 -3.0651248 -5.4883957 4.121831 9.339831 -0.037629753 0.7569813 -7.686504 5.7717695 -5.3580446 -1.2707378 0.8030881 7.0031996 -7.491731 4.3555737 -0.61005354 -1.6662863 1.6789527 -3.247213 1.4474005 -4.67335 -1.4688572 3.5837178 -3.5282576 -7.666302 9.5184965 -0.50883734 -4.6486135 -0.30600056 2.7660708 -0.023261234 0.44591135 -2.3974743 1.3380008 1.1419556 0.6422935 3.500696 -4.9492903 -5.2280984 11.83507 8.792941 7.948227 -0.45201877 -4.520719 1.3024642 6.627885 0.10949792 -6.7833047 3.3668828 -4.051478 14.817278 -7.6272287 -0.5183428 -2.527872 -1.6579463 0.55756223 -5.288771 4.5343843 -2.2668567 -0.94158316 -5.9949446 -1.2790279 -0.6624583 -7.439553 -9.303205 0.5276525 7.3156714 4.7145505 -1.1027712 -9.901522 -4.5684357 8.087988 -2.3138134 -0.9806871 1.5637252 -1.3399827 12.692277 -5.7843013 -1.1064844 0.91093886 6.812315 4.8363285 1.7893355 0.6469747 -5.7648315 -0.13419236 10.35567 -11.732655 10.932121 6.0121207 -2.6569397 6.577071 2.43755 0.33922485 -11.000363 4.589578 12.367041 4.544791 4.907163 2.3764324 3.7187154 8.084654 -2.8356955 0.4450535 3.066728 1.8644171 5.8169336 -2.0614388 -5.68595 7.816705 -4.118444 2.5861049 4.666065 -2.6951718 -7.69886 -0.26397717 1.1544099 0.30452925 5.579612 3.9502525 4.9009533 -3.3861568 -8.810115 -0.871488 -9.692467 -2.5206554 -4.211834 -5.0673895 13.912846 4.5110736 -7.9120436 -4.910256 -0.2700104 0.18080464 6.8579783 -0.65190345 0.8845009 -2.1138594 0.40837884 7.700715 -3.9769773 7.2212634 0.84265226 4.1081905 -7.7304087 -4.6884522 4.6381297 -3.9351645 -2.808244 2.6488268 -0.4335256 2.6463065 8.60046 -1.1484729 2.8749814 -1.8102118 -2.575164 3.4302046 4.1946554 -2.6147652 2.4824207 4.316602 6.275518 -4.8594747 2.624133 4.7223034 7.335699 4.9667397 3.246642 -4.8019185 3.1405632 5.8137217 2.2254968 -0.16505319 -2.2286086 -1.5422481 0.71766245 3.256968 1.5684059 -1.9599164 -3.2526622 -2.376309 8.052351 -12.303447 -3.7305808 -3.7035875 -4.425963 -7.0688543 1.3394744 -4.295533 1.2273909 -0.8118666 4.133207 3.5008945 6.9805107 -0.6381356 1.1087861 3.4081752 -0.49716935 2.957995 -1.3155725 -3.4951365 -2.9403667 -9.397302 -7.991999 1.9534826 -3.4435372 -2.842473 4.033796 3.9469023 -3.0162914 -4.1371 5.639444 7.4772553 3.6148477 -1.3772563 -2.3600137 3.8370616 3.645256 -6.2765107 -1.1869733 -3.7964883 -3.6210356 -1.6457942 -6.349438 0.8266525 -9.207551 -5.091743 -2.2353039 -0.5548184 2.4037628 2.9349802 1.4388834 -3.5908186 -2.4602277 10.221143 12.070647 -3.9185429 1.6932552 0.7565817 -5.8363924 -4.3782306 -12.082991 -5.789704 -6.8313785 4.845473 2.9046597 -8.241577 -5.8200884 -0.9194377 5.894221 0.6637401 -0.05085972 -0.45997107 15.13184 -1.7420774 2.7421384 -9.250037 2.5333405 -3.9196017 1.0461752 7.1609282	Alpha-colubrine is a monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 3 has been replaced by a methoxy group. It is a minor alkaloid from Strychnos nux-vomica. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound and an aromatic ether. It derives from a strychnine.
45480538	1.2235403 6.1849246 -2.0724947 -2.131016 -0.64888793 -4.8997006 -7.276455 3.8013163 -2.4104707 4.13437 8.012444 -6.2621746 0.7195796 4.6386228 2.0467863 -3.183592 1.5076878 0.039230227 -7.731421 3.1939466 -4.2696543 -2.2700613 -2.8892365 -2.9392967 -3.1295023 -1.8536497 -1.388815 4.402916 -3.188359 -4.9191914 -2.4530945 -0.98188764 2.4204574 2.136246 1.8065686 3.6023319 1.2768079 2.6667154 1.3614789 0.7822116 -1.3239799 0.042179435 -0.088217884 -0.4069613 -0.473 -0.18695481 5.8375354 -4.4363375 -3.1193688 -0.30996484 6.614149 -0.26229587 2.384255 3.6546857 0.17732145 -0.65405524 -2.9427338 -4.1673107 -4.0277667 0.14587381 1.5876106 -1.3605862 -0.2100378 -0.037729084 -0.07303001 3.1422133 2.4891467 1.9230101 0.7548088 0.44315016 1.5640029 -1.6836641 0.2658644 2.1251392 -2.5504754 -3.0751576 -3.6757069 5.1245623 6.223095 2.8258998 -1.2350457 -6.0759416 0.45696807 1.7988248 0.40478644 -2.56797 -0.028182775 0.84987867 5.587852 -2.0110598 -1.5036745 -2.8746684 0.70732355 0.43222535 -2.1766484 0.6174691 2.0673776 -3.0255141 -1.8271326 0.6356763 -2.1812425 -1.3897078 -3.7180867 -1.9822195 1.7421882 0.73514134 2.2705595 -4.051651 3.2129939 0.99028367 -5.1835775 -0.20703888 -2.5208933 -1.017644 3.5355191 -1.8010095 -2.9960148 -1.3229613 2.4677978 4.5531282 3.0578167 -1.9335403 -3.3501942 -4.396033 5.017548 -4.1140313 4.1276617 5.050486 -0.4559302 2.45833 0.12870358 -2.2253175 -3.66604 3.0278902 3.037766 0.8876825 1.3544514 -5.352194 2.1662192 3.96106 2.21456 -0.92060333 1.1092467 4.1916637 8.482716 -2.3127303 -0.8629996 6.8863173 -3.5631185 -2.1728537 4.928259 -2.5345833 -5.0603657 -1.4337187 0.10758376 0.3767798 2.3021638 1.7330463 0.5179118 -2.433402 -2.3346686 0.5999342 -3.957059 -1.140274 5.0897017 -3.154549 8.3096695 3.9356568 -4.2753882 -3.8561862 1.0872327 0.530891 4.718932 -3.1757348 2.884723 -0.96667266 6.3102674 0.70971525 -2.206608 2.0449317 2.5536618 -0.7822826 -5.3724337 -2.4990914 0.5203935 1.598993 -4.8913336 1.5836322 0.117935404 -0.8915012 5.858573 0.05565095 0.3002379 -0.66146255 -5.4946246 0.12311271 3.4208355 -1.7999411 -1.0230832 -1.0176115 -2.4106503 -5.616808 1.1779324 4.1442266 1.2760142 0.2048704 1.8505089 -3.4083085 4.8640285 3.1107187 -2.0350626 4.717662 1.9236237 2.1582215 2.6911745 -0.45091897 0.23306844 2.2508082 -2.4487326 -1.5178636 1.2583723 -6.622338 -3.382405 -3.6518974 -3.4979486 0.087255985 8.16908 -5.807681 0.98931277 -4.6627536 0.98207664 6.0516577 3.470889 0.81229424 -1.461741 -0.7596911 -4.2255898 2.227967 0.9574142 -1.7579153 2.5201278 -7.101663 -5.483825 0.6002707 0.51238084 -1.1373631 5.4297953 0.5210481 -4.8467975 2.869119 2.0641837 5.333085 5.879486 -1.3722142 -4.2273726 -0.5016143 2.8632786 -4.6386228 -1.1302304 -6.6353087 1.398946 -2.6017904 -1.875804 3.1761408 -5.126225 -1.3670027 -2.4981716 2.5655956 1.4147924 4.4536285 1.066469 -0.69943094 2.912219 5.3715076 8.042335 -2.5809093 5.019557 3.0014403 1.1472332 0.2123766 -7.221122 -3.5648856 -4.2382984 4.3981647 4.2037163 -2.4032269 0.60186493 -0.83030117 2.8890224 2.2710693 2.9783702 2.1319234 4.7790804 -2.6900005 5.308022 -1.0198886 0.14028123 0.33738172 0.7403805 2.031843	3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazol-2-one is an oxazoline derivative having an oxo group at the 2-position and an N-{[(5-nitro-2-furyl)methylene]amino} substituent. It has a role as an epitope. It is a member of furans, a C-nitro compound and an oxazoline.
5315263	-5.4956236 1.7756577 -1.6619221 -1.1975852 -0.8777352 -8.670195 -7.0448804 -1.1320479 1.3902075 0.4899454 11.856949 -11.6586895 -0.81090975 18.90795 9.449211 0.18709327 7.003224 -0.5237514 -15.905345 9.255588 -2.2411797 -5.468383 2.0812602 -5.682536 -0.5559247 -1.9711621 -2.7261286 11.847005 -2.2080305 -1.6731052 3.1453502 -1.2235553 6.091509 5.710442 2.4608555 5.6754475 -0.7419135 2.5915978 2.6700985 -3.4907963 0.8526217 4.5350757 -4.1269817 -9.952049 6.092936 -7.377997 9.260748 -8.157019 5.0912614 7.9051967 7.1842093 -3.1653423 4.089382 6.0219254 -0.42611483 3.343085 -5.849546 -4.718799 -5.5626783 -3.674523 -4.8542957 -3.527075 -4.7706575 5.4584236 0.20019528 -4.504317 2.0273259 2.0004559 0.27428597 6.2763977 3.3906221 -3.1788716 -1.0906465 2.5927966 -2.9245014 -4.393228 -10.167615 15.219731 9.776018 10.347721 -1.7562838 -6.7163777 -0.89352685 -0.08907498 2.823446 -1.1831429 -4.1260495 -5.4272404 14.451219 -4.348519 -4.0044675 -6.7026386 2.0564485 -0.36267316 4.7981744 2.730495 3.6481707 0.3184913 -1.3902113 -0.28931808 0.17354661 -10.696467 -8.551352 -3.8895652 4.2628303 4.7559004 0.80747586 -9.234657 3.7478454 0.39217457 -5.9074807 -1.5431297 -6.293823 -0.5463594 9.048698 -3.6554837 1.0398968 -1.2226102 2.9952326 6.2975216 6.8078656 1.130459 -4.470538 -1.5132959 9.521832 -10.224014 8.064707 4.7241783 -9.307861 3.5035636 3.718402 2.2096493 -10.828074 3.5219533 12.642427 6.484993 -1.3436257 -2.65233 4.3580995 10.287089 -5.686523 -3.1488276 -5.0808825 5.1772037 11.920969 -8.70793 -1.8108693 0.6884594 -6.2023396 1.4982846 8.945364 -2.7482526 -17.232126 4.778388 -4.904418 5.652855 7.847045 0.8704951 2.7095344 -9.759224 -7.058812 1.0699903 -2.572008 -3.6653783 14.150963 -4.9879837 12.675235 9.13849 -3.8156931 -3.8916557 3.8571188 4.2150707 6.509667 -2.8280683 2.6736515 -1.3729011 5.6396074 3.381574 -5.6951594 1.8092864 4.487584 -1.4284155 -8.456824 -4.845573 5.114564 -4.347365 -7.666143 5.3165145 1.0259846 1.913831 2.7635431 -2.4384773 2.4974344 -0.2604905 -6.033013 -0.4937902 3.1803546 -4.8438387 -0.80181557 -2.030487 2.8547895 -6.636626 3.4646301 4.1266747 0.37661812 -0.41452578 -3.0094974 -0.91680413 4.66495 3.1838307 -4.736597 5.8408146 -0.17668056 -1.1840882 4.631643 1.8787483 -0.8922643 7.828337 -0.9094397 -3.3083935 4.160569 -9.566223 -5.975616 -0.49518263 -7.174412 -3.1772473 10.828415 -3.124456 2.3537514 -5.8985567 5.0399923 11.663656 0.6327735 -3.7975314 -3.3945024 0.41655698 -2.8335588 0.35745555 -1.9775302 -2.7257345 0.2781186 -6.1334176 -4.3612523 -1.6105553 2.9247105 -1.2374523 5.321486 -1.2539976 -2.8535 1.2405394 -2.0622926 5.2482443 7.798025 -0.31665295 -4.226784 -1.6342077 1.4732589 -7.8017144 2.7308524 -6.601673 -2.4089594 -7.255704 -5.7971983 6.1723547 -6.6693316 0.33576068 -2.7347267 1.3910763 0.021577232 6.097681 5.411843 -5.449792 0.8063936 11.347024 12.0767765 -2.096886 6.6491823 5.769697 5.0079536 -1.8979245 -12.963545 -7.5588603 -10.469561 8.838341 8.036925 -6.069097 6.215291 0.504875 7.9923015 0.69000626 0.96991146 1.2446076 10.544148 -4.215721 3.5017893 -4.8735905 -0.39463246 -1.8856494 2.9246278 7.659925	Casticin is a tetramethoxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6, 7 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii. It has a role as an apoptosis inducer and a plant metabolite. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a quercetagetin.
14003	4.7353535 18.290604 1.2453606 0.5803672 6.651781 -21.723454 -0.21752433 12.279415 12.245247 7.176301 8.337457 -11.022546 -5.4374204 13.247906 5.675362 -2.669653 5.1490436 -1.2817917 -25.49609 12.510432 -12.569611 -11.190776 -17.807262 -3.67815 -12.885723 1.6844307 -3.8633153 10.149454 -1.4196682 -8.203242 0.9718188 4.6973677 4.488303 6.4321136 17.07904 1.1072713 3.7309573 10.389645 2.0090985 -7.0310354 -10.284807 5.7228537 -5.7859497 -6.728022 -12.437926 1.0911183 5.674603 0.055152558 1.1859369 4.5103345 14.452361 -4.861246 7.8097486 7.30932 13.711196 -4.650158 -3.1008587 -2.344702 -10.271964 -9.929569 2.7451167 -6.4201927 8.169258 10.152047 -5.6190443 0.48678935 1.6140124 1.0440581 5.322619 2.3196342 1.7861029 4.644116 -16.843569 6.316208 1.0864882 2.023995 -15.178857 11.021081 2.922277 3.7623036 -2.108441 -6.8076806 -0.07851468 3.663477 -3.2961848 0.20157966 13.837184 2.925813 9.827966 -9.361018 -3.4908242 -4.756087 5.3315043 -2.1208603 -6.519525 -0.6290758 12.472667 -3.1538646 6.2108393 -1.7519778 9.122103 5.4069533 -12.852821 -0.8829037 2.3692713 -2.3971596 4.8263674 -0.3536217 6.185855 13.546879 -11.978414 -1.6502253 -3.2732491 -2.5855825 15.753737 -2.7307744 -1.9047793 -0.45331666 13.250807 6.570889 13.243534 0.16959639 -25.25202 1.9920622 8.6558 -14.217967 22.419426 10.30976 -4.1243377 13.817599 4.4403634 5.328354 -14.649434 13.959517 24.745518 1.3448042 12.078628 -0.7500605 17.51624 14.115238 1.4644393 -2.6041489 1.9097438 9.873033 19.67587 -11.390967 -4.4730372 21.752472 -18.468117 3.613585 15.191738 1.9435415 -22.314104 0.17648503 -3.7784517 6.7557077 17.600376 15.867302 15.415189 -7.5947413 -6.328153 0.41530243 -20.594095 -2.7846715 4.051452 -10.693238 27.182446 4.949208 -7.9776554 -4.109654 7.6903043 6.2039413 13.123046 -7.628767 -0.7377423 -3.8331518 14.566597 2.5122232 7.9283237 4.3784895 -6.1328506 -0.6384816 -3.2157 -4.9594064 10.773179 -1.2398434 3.189953 -5.891999 -0.12656063 -7.0975013 12.58284 6.3680515 3.8846507 -2.616228 -4.962429 6.2846174 1.3540183 -6.781316 -6.1189866 -1.9889755 -4.677165 -6.7104616 11.1878195 12.582436 7.3907123 5.3787603 -0.7550013 -4.4974375 9.591678 12.351434 3.973411 3.3040204 -2.7315516 7.4047985 -2.9649687 8.742856 1.3822266 8.792516 9.438134 -2.833289 -5.6920075 -15.125212 -4.2406707 5.722463 -6.1083417 -11.406471 -4.974503 -2.438318 3.796794 -4.7791615 -0.7652834 9.054697 -0.77316165 0.5733196 -4.2871766 -0.8383035 12.076604 -4.3393884 -4.9093804 -5.9457984 1.7637227 -4.1849456 -3.5463252 -2.6222 10.273404 -1.9622018 -1.6834635 -6.745444 0.96444815 -4.827068 6.207471 5.150693 4.9064593 1.3684721 2.378945 9.989111 -3.1671565 -17.34637 -5.5960264 -0.17251252 -5.861977 -3.936673 -0.8831053 1.1270545 4.053741 -5.0837445 3.7630675 1.0959624 0.57696736 -1.7876344 0.78309405 7.098286 8.205856 -8.923849 18.303268 6.8565683 0.3698731 -12.74572 -0.8383246 4.7597356 6.9263334 -8.682585 -5.8615966 -0.87040627 5.05283 -13.778077 0.57128394 -7.8532968 3.7499063 -5.6115255 4.7655435 -6.158234 8.849707 -6.5354233 1.99959 -8.614288 -6.367668 4.7962146 3.4870663 5.5550437	Adenosine 5'-(pentahydrogen tetraphosphate) is a purine ribonucleoside 5'-tetraphosphate having adenine as the nucleobase. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-tetraphosphate. It is a conjugate acid of an adenosine 5'-tetraphosphate(5-).
16720	-0.7779861 4.014036 -2.7649977 -0.67511684 2.483294 -5.119603 -5.975659 2.348199 -2.5349896 2.1208901 2.8388646 -4.5410476 0.04801307 4.184529 2.6510005 -1.5036423 2.281669 0.01812395 -7.3790746 1.9741945 -2.7618458 -1.3807197 -0.174591 -3.216967 1.6729714 -0.030437678 -1.8933915 3.5350692 -1.2511955 -3.3836703 -1.2871269 -0.5884278 2.8970842 2.07492 -0.07640206 2.8946838 0.26620907 1.8345019 1.2024463 -0.031689003 -2.069986 2.1318767 1.2231286 -2.13461 -1.8756794 -0.4352879 4.626937 -2.308378 -0.32709977 0.9855392 2.7915943 0.050392523 1.9072012 1.6440574 -3.0932426 -1.2151996 -1.9726275 -4.4616394 -3.7190783 -1.7565904 0.009797737 0.80390245 -0.13074374 -0.25616494 -2.3502665 1.551717 -0.8409735 2.0361216 -3.0886896 2.9386091 0.57865167 1.0268232 -1.7653229 -0.19774292 -0.98384464 -0.73027015 -1.7268392 3.9421391 4.692277 5.881702 2.043326 -3.0237575 0.08692694 0.7184764 -1.9110291 -0.38679522 0.96960044 -1.1383287 3.4431267 -1.0175354 -1.2106795 -4.8557067 -0.5661495 0.5995412 0.502111 0.75402856 -0.29953563 -0.88233113 -5.0241528 -0.2969965 -2.1060536 -2.0094135 -3.0109208 -0.43173444 2.4577417 0.007080734 2.5047061 -3.0700424 2.2566092 -0.99941623 -2.4955409 -2.5246184 -3.3076806 -1.5764146 6.6246185 -2.2055917 3.6284766 0.6757762 1.1612947 4.183589 1.1216494 -1.905728 -4.98016 -0.07435012 5.109565 -3.0200849 2.8078659 3.4347348 -0.09097268 0.912887 4.1390524 1.1321926 -3.7644858 1.3712198 4.087505 1.7353721 -2.758575 -3.6149392 -0.5309173 3.0922153 -0.20831311 -1.1452229 0.32144055 2.4454033 6.464717 -2.1105826 -0.7980143 1.7110741 -4.6211767 0.6090289 7.511304 -3.432221 -7.5489073 0.5141886 -2.2277935 0.83468443 2.751563 -0.007888198 0.059103865 -5.2796636 0.5532013 -1.6018556 -2.7466202 -2.316613 4.2623897 -2.1594262 6.856749 2.800282 -1.3112469 -3.0943136 -1.2655922 -1.7816336 5.060577 -0.65772676 3.3098633 -1.6890415 2.472994 -1.2911882 -2.4493022 -0.45259708 5.2694955 -1.5125424 -2.378059 -3.2502847 3.4797702 0.55445147 -4.4489427 0.84870267 -0.19600981 0.06262232 6.415128 -2.3141525 -0.95200616 -1.2115777 -4.6027026 -0.7308015 1.3669254 -0.5660771 -1.3156966 -2.0614734 0.46979803 -7.3001323 0.95762765 0.7118892 1.1251454 1.5486954 1.4026887 -2.3375533 5.792782 1.3386014 -1.6711106 6.46554 0.8447411 2.993052 2.879309 1.7819608 -1.2877314 3.243449 -1.4703228 -3.151336 1.314516 -8.20087 -3.9683082 -2.2375658 -4.9976482 -0.337528 4.1446567 -2.9270597 1.2354983 -2.6387243 1.9805324 7.285443 0.9969088 -0.64477956 -2.0484178 0.78900915 0.0008113533 -0.5677696 2.5194452 -0.8679447 0.76246154 -3.7131045 -1.7990763 1.6030451 -1.2380275 -2.4466298 2.7266424 -0.39797217 -1.8723654 2.0094094 1.5528826 3.0949786 2.5003128 -0.27240056 -2.1976988 1.6162529 2.1197224 -3.8706415 0.8111037 -5.4156423 0.06926377 -1.728536 -3.8386774 3.475306 -2.776983 -0.9945247 -1.567213 1.8307726 0.09892324 4.243464 1.8010484 0.18832134 1.4220679 4.4474053 6.5163655 -3.2161713 3.4231815 2.935433 0.11071068 -0.518037 -3.1182349 -6.14721 -1.7518146 4.364115 1.6397088 -2.8860292 4.1366773 -0.16173083 1.3772084 -2.3163836 1.6928315 0.673992 3.5079823 -1.5811753 1.2917159 -2.5897574 1.3510071 1.0854306 -1.3098683 1.4967577	Naphthalene-1,5-diamine is a naphthalenediamine compound having amino substituents in the 1- and 5-positions. It has a role as a carcinogenic agent.
3839223	-0.8039285 3.5233464 0.15641904 -2.1369905 -1.0441767 -5.0411577 -3.310429 1.3625112 -3.2718303 1.5247805 3.0752575 -2.2717874 0.04442113 1.0932186 0.6505338 -1.3231475 -0.98639965 0.041375205 -3.6881063 2.0153556 -3.8356524 -1.8390664 -0.64445174 -3.3892832 -0.49717313 0.07432547 0.081214085 2.3040948 -0.5932382 -3.371478 -1.617574 -2.8752081 0.60909414 0.9824228 0.17826474 2.3187137 1.3212343 1.3371968 -0.8505507 2.825486 -3.0242975 1.0103608 1.6726619 -0.732922 -2.1324615 -0.48953754 2.936935 -0.8317776 -1.835608 1.272176 4.6633286 0.90589046 0.96344244 0.8763561 -0.55389667 -0.43283215 0.12181987 -1.597208 -2.4610739 0.41636956 -0.38804615 -0.1990388 0.5602957 1.0450143 -0.63799685 2.0446436 0.026226217 -0.8845013 -0.51677364 0.6970842 0.26222995 3.6882315 -1.881552 -0.0777138 -2.1444697 -0.56978965 -1.9086816 1.6385907 0.6827545 3.312198 0.32386357 -2.6277847 0.48034596 -0.2482537 -0.9680428 -2.2368264 1.1728432 0.15428919 2.5544193 1.1372527 -0.67904484 -3.6699374 -1.0352767 1.5227449 -0.45533478 1.6650846 -0.41728616 -0.32834876 -4.546481 -0.63069695 -0.18938994 -1.2083516 -2.5070624 -2.7567806 1.021336 -0.2518031 -0.7884632 -1.6750547 0.432588 0.09021697 -0.53947634 -3.9640968 -2.607314 -0.69111073 3.3905084 -1.779796 2.2608252 0.7230756 0.55635333 1.6458781 0.6119696 -0.851409 -3.0514638 -1.0029087 3.200785 -2.7544959 1.8556192 4.21807 0.4571929 -0.8114116 3.0729609 0.72894466 -4.031828 1.0193357 2.5944202 1.3504109 -1.6950272 -3.4844666 1.2786876 0.15999377 -1.20563 0.16090995 0.33600456 2.871963 6.398151 -3.3911664 0.42373163 0.582877 -1.546484 1.2421831 3.7980418 -2.7036693 -6.0479517 0.43502483 0.36922535 0.19356024 2.3766782 -0.33965516 0.64006364 -3.44075 -1.3487062 0.119990416 -0.9799951 -2.3853877 1.5505295 -2.2065792 5.70684 1.3028466 -1.6801362 -1.007654 -0.86892146 0.021456867 2.6686423 0.01291775 1.7591287 -2.1639478 3.2217755 0.74986005 -3.1272962 -2.6087272 4.4623184 -0.198763 -3.596097 0.3535722 1.5582638 0.38384894 -3.831805 1.5940819 -0.35796434 0.6915645 3.9624965 0.5331691 0.10683445 -1.9443511 -3.4296584 -0.5640472 2.7364244 1.0749041 -0.92168283 -0.9166784 -1.0035684 -3.4274743 1.4672264 2.2540073 0.9564059 -0.33855096 1.3393908 -0.62677574 3.4317684 1.9708855 0.5178721 1.9911962 -0.04602603 1.3686221 2.482396 0.6497755 -3.146612 0.9245563 0.32346386 -1.3630509 1.5451565 -2.5661445 -2.583102 -1.0945886 -5.122332 -0.012899995 2.5337622 -0.0052288324 -1.4310334 -0.073862076 1.1625484 4.827587 0.20938715 -0.5615229 -0.083111286 -1.0423322 -0.93361074 -0.45245862 -0.01520431 -0.66076034 0.70930684 -1.6749439 -1.6252424 -0.28189993 0.8836554 -1.8065604 0.18594295 0.64860684 -2.9712481 1.5115705 1.9166261 4.0430703 0.92548454 0.5163735 -2.4854074 0.2090394 2.51112 -2.1814964 0.7398728 -2.003082 -0.32435474 -1.395458 -1.7420737 0.8663143 -2.5830827 -0.26532325 -0.8362045 0.65687054 1.8996732 0.76848006 1.0897236 -0.6370545 0.9012467 4.3418574 5.715196 -1.3241862 1.872085 1.3382393 -1.2561076 -0.60809314 -3.320642 -3.4455953 -2.9989614 2.8717933 2.8662663 -0.89921606 2.2756593 -0.13550228 2.3233442 -0.38495204 3.2907872 0.7856033 3.4917889 -2.8038754 0.1165373 -2.91055 -0.6968752 0.23367396 1.8883489 1.8948078	Mandelate is a hydroxy monocarboxylic acid anion. It derives from an acetate. It is a conjugate base of a mandelic acid.
24778702	7.050789 13.052137 4.574261 -12.073584 5.0420585 -11.523394 -7.488182 8.223101 -12.025975 9.527272 19.158962 -14.102479 5.4046597 1.0973485 -0.048162863 -9.302891 0.7042398 11.672726 -23.497377 2.1743236 -7.7684283 -7.531203 0.07666871 -19.595959 -10.533838 13.380525 -0.11957009 20.723799 -11.32452 -13.831204 0.6059471 -11.385515 -5.7579694 9.787395 19.629782 13.038183 -6.1523223 27.329737 -1.9681307 12.049063 -4.1449833 -15.64561 -4.873884 -7.245348 -20.987822 2.6582155 0.2857538 3.9069407 -2.7131064 8.344681 18.42279 6.051248 14.261124 8.476022 11.910688 -14.641657 0.62594664 -1.9773676 -2.8114314 -8.819557 -1.305051 -20.570448 2.7414277 23.94597 8.661152 3.3231692 2.327685 -3.4319825 11.120552 -9.917861 1.5611417 -1.0052205 -10.803708 10.327838 -2.2934954 4.6808844 -9.060095 13.473706 5.178577 6.6781926 -10.491358 -1.3200744 0.81265765 14.509932 3.4554136 -0.4241072 7.067489 6.264797 24.54711 -12.966651 2.3902204 9.778539 14.83647 -4.3875585 -4.1938124 -0.06607059 7.1353717 -0.30000347 10.753646 12.549764 11.475209 7.4980526 -8.676222 -1.1878126 -21.022783 8.521146 2.6983218 -3.2063458 9.150358 20.750479 -11.638348 5.3765483 -20.801788 -5.0271015 5.1652055 7.2223673 -8.209035 9.064603 12.235217 16.05678 26.386415 2.8641453 -9.490136 0.43793926 12.39258 -38.758823 21.02949 27.035582 -0.05677995 19.428886 21.435717 -14.875062 -10.143537 8.960934 16.283863 -2.760426 10.159866 4.585966 27.235857 4.6201744 -11.173694 1.9869714 1.5481642 8.675867 23.830284 -30.258463 -5.860413 24.17924 -17.819794 1.0290762 6.146879 -0.20955037 -20.08078 3.9182816 -9.546445 8.436844 7.83156 22.287016 31.785694 -4.460559 -20.362976 9.521196 -11.651602 -13.935643 18.52138 -0.14488067 10.194891 21.132763 -10.592866 14.774669 10.984247 19.982454 -1.1886637 5.109047 -3.3700614 -0.5471773 31.140379 8.907905 -18.619287 -20.489103 2.2439635 5.281127 -10.355944 -3.0847356 14.494869 7.229249 -7.6934648 2.290317 8.362833 15.06725 7.452339 27.352451 -1.7096803 -3.11815 0.8887465 3.3957582 5.9040475 12.355471 8.338034 4.752231 -12.188828 -1.3912183 6.447563 5.1382704 8.011044 -9.937027 1.8733137 -3.1613822 3.9235394 2.4931293 -9.956562 -0.91594756 9.841013 -17.167673 -0.54632 -0.9371633 -6.8328595 -3.6725595 19.796745 -6.2359247 -7.380541 14.287485 -12.386924 7.5576935 -34.250446 2.996265 -13.1985 -1.0771779 -9.4184065 11.553761 7.5486946 7.1396503 -8.302303 -13.122305 5.805737 2.0979264 24.284962 -2.9028015 -13.295019 -3.3418627 -2.2431762 -2.8021266 6.874052 -7.486739 5.7040277 6.452919 1.2349927 -1.6292301 -5.683017 17.556072 11.60108 3.0153089 -0.3834881 1.5119978 5.1317472 -5.7989564 13.267969 -12.485489 -14.266812 -10.362676 7.8689537 -10.970029 -2.9452047 -11.08266 14.519903 0.118512645 4.475225 -11.019594 15.474708 -6.925567 -11.171717 -4.6483903 5.9414616 3.9177911 4.061605 25.062712 -5.530843 -8.405222 14.839294 -8.59648 -7.7375655 0.34660122 -9.12396 -0.7091352 16.364056 10.202779 5.9915924 -7.5546465 11.48649 9.645867 16.34536 6.281542 12.436789 -3.930094 11.549918 -11.775017 3.5916848 4.1745424 6.703285 9.902018	1-palmitoyl-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:3 in which the acyl groups specified at positions 1 and 2 are palmitoyl and (9Z,12Z,15Z)-octadecatrienoyl (alpha-linolenoyl) respectively. It has a role as a mouse metabolite. It derives from an alpha-linolenic acid and a hexadecanoic acid.
11602007	-0.43430838 4.981795 -3.937991 -2.0042624 -1.8453056 -6.924876 -5.026398 3.2286139 0.34754246 2.4928322 4.3489966 -6.108434 0.61530286 12.549078 5.4289217 -0.3921025 7.6238556 0.24261904 -10.655585 4.4357424 -4.3365326 -5.782012 -2.9646425 -5.7508907 -0.5696987 -1.5681978 0.91445994 9.622481 -1.5245446 -1.0846097 -0.527314 -1.2009437 5.087404 3.6898308 3.5602388 2.7615352 1.1964222 2.1305904 0.04298508 -2.7298157 0.04775113 2.4907894 1.1788602 -5.297902 1.9466325 -2.2538736 6.9548626 -3.6544135 1.3683206 5.263811 6.101687 -2.636285 3.338193 4.884508 -0.86889327 1.0311147 -5.357205 -3.8369033 -3.689398 -1.0624038 -1.1486003 -0.44256026 -2.4403112 3.6879246 -2.6578841 0.91344446 0.09426929 3.6918993 -0.15892553 3.0241811 2.6316442 0.89803576 -2.5437338 -1.0723088 -0.50594735 -4.4916725 -7.2261286 9.34027 8.744043 7.012293 -0.7010436 -4.197936 0.5937323 1.8701825 0.44070014 -2.3300931 0.66903526 -3.8844953 8.547293 -3.8154182 -0.9972751 -3.836919 -0.33339706 1.4221325 0.12227704 1.8770169 1.0961548 -0.96136874 -4.788884 -0.9075594 0.38538313 -7.565439 -9.3962145 -2.1675546 5.949489 1.4211699 -0.3151948 -3.7778347 1.3800561 -0.5086334 -3.1578653 -2.693048 -2.8507721 -0.11671512 7.768992 -6.464348 1.8379533 -1.5921832 4.7915096 8.924411 3.131256 0.5041985 -5.598087 -2.5134802 7.714596 -7.0264235 6.546961 4.753576 -3.8970768 3.9185889 4.351347 1.4138685 -10.787722 2.1369176 12.6896105 4.5479603 -1.400803 -2.9886212 4.6166544 9.863519 -3.5811687 -3.383181 -0.97914505 7.788285 7.9770007 -6.1044703 -0.7199299 1.2738055 -7.5992274 1.6573387 5.0798955 -1.6466417 -15.768566 3.038494 -1.003486 -0.6264141 7.136277 1.9424055 -0.03433789 -8.652784 -4.0729823 1.9692167 -2.5707593 -5.6924906 4.3927054 -4.2519464 9.751527 4.6335435 -3.37276 -4.585241 -3.0706859 1.8376844 6.0382295 -2.4402192 1.1594566 -1.3638213 3.114102 2.2730389 -1.7564979 4.2231593 5.7063594 -2.240762 -7.2459846 -3.2433045 5.2620163 -4.3422112 -6.731371 2.3456795 0.51297766 0.70253986 6.20785 0.8346466 1.1426423 -0.5811913 -6.6565804 -0.00786984 5.426155 -3.3282878 -1.9756967 -0.6855788 2.2829623 -9.038438 3.339476 3.6812193 -0.72986895 1.4009329 0.7107975 -3.5814583 5.8222466 2.3222153 -1.1427412 6.9433246 0.113620326 -1.305383 5.533743 1.7597841 -0.45117447 1.9317646 -1.265709 -2.546481 2.2818174 -6.118842 -4.7248845 -1.4828962 -6.7856846 -1.8222779 4.8269835 -2.5144444 1.6408415 -4.0909724 3.0289063 5.7679505 4.0344625 -2.1277642 -2.2074995 -0.068183884 -1.5198047 0.36486003 0.6055021 -3.917008 1.5181823 -6.799809 -5.0486584 -0.72488564 0.5819378 -1.8313358 3.078914 0.7584492 -1.8451778 1.43179 3.7094789 5.9371705 2.6873884 1.8386273 -2.9709585 -0.05027266 4.4078603 -7.9011784 2.313637 -5.0434394 -1.6071873 -5.267711 -7.043364 2.2130837 -10.187519 1.3623576 0.3043738 0.66975236 2.0820053 4.126573 2.828472 -2.2807786 -0.2324833 10.263219 7.350226 -3.9291232 3.959101 5.0045357 0.7645504 -2.928974 -11.474778 -5.7313538 -5.9944615 5.8735332 3.617084 -7.4043016 0.056328416 -0.2530885 8.413712 1.8621374 1.1504059 0.2882841 8.490362 -1.4380809 0.5468129 -5.2077136 3.275024 -2.510079 2.4733071 3.9684346	Oriciacridone C is an alkaloid of the class of acridone derivatives that is 1,11-dihydrofuro[2,3-c]acridin-6(2H)-one substituted by hydroxy groups at positions 5 and 10 and a prop-1-en-2-yl group at position 2. Isolated from Oriciopsis glaberrima, it exhibits radical scavenging and alpha-glucosidase inhibitory activity. It has a role as a metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a radical scavenger. It is a member of acridone derivatives, an alkaloid, an organic heterotetracyclic compound, a polyphenol and a cyclic ether.
50909888	-1.759246 0.5374144 1.4104669 -0.8304731 -0.042072594 -7.6772113 0.4434603 0.73134613 3.9265656 5.038471 0.58951885 -1.1865449 -3.4560137 3.317462 1.8033748 -0.05100003 7.1281657 -3.7453673 -13.042448 5.033578 -5.0667434 -9.352791 -3.9699292 -5.7582235 -5.507579 0.8582569 1.5092459 7.855452 -1.9688506 -4.5137486 1.508955 -1.1939903 1.4288517 7.4622946 8.289662 2.3540595 -1.5642896 7.1746664 -1.1984638 2.4553578 -3.589613 1.4751003 -0.60322857 -1.516744 -3.1973581 -2.619553 1.2932434 1.3873235 0.29751283 10.97916 3.5896945 -1.4237753 6.894136 0.08289683 6.96389 2.9705293 -0.45795542 3.6830153 -1.618571 -3.774058 2.6857328 -5.1564217 3.6636856 6.009751 -2.0680838 -1.255143 3.8938715 2.2972054 1.3224609 -1.4275533 -0.9547214 3.5021484 -9.137988 4.274247 -0.35963973 -2.3496013 -9.448495 5.824971 1.4492846 3.5233884 -8.107215 -2.0591695 -1.7216747 3.8063824 4.179328 -3.157762 3.3817918 1.7763994 8.431693 -1.9426068 -2.6826637 1.4319613 1.0231086 3.930301 -2.4411442 0.41787967 3.7022927 1.8825231 2.8531263 0.65964764 5.1692605 0.71253955 -3.8720336 -0.36906487 3.3833964 1.7137326 -2.0561075 -0.9775796 1.365589 7.522376 -6.8911166 0.5403912 -4.2992907 -2.081369 5.420061 -3.6474626 -0.8192999 3.2570615 3.947166 3.738725 3.927895 2.1913931 -4.5659676 -1.9346709 2.4858773 -12.079948 10.623625 4.8102007 -5.627066 8.367799 3.3632936 -0.5090602 -7.554698 10.095959 8.928822 1.7272424 1.0730858 1.3942636 11.063587 6.739753 -6.3291574 -0.9118873 0.4669696 3.6690502 11.35869 -8.78885 -5.1850486 10.946791 -8.89051 1.7371373 3.9576619 -0.011955664 -5.3256474 5.033067 -2.4396293 3.392082 8.122424 6.138489 12.314133 -3.5134735 -9.948454 1.2513895 -6.6596236 -2.3241532 2.3510315 -0.9683782 14.280099 7.959146 -7.63183 0.21683896 6.7204657 8.521664 2.9210405 0.62486315 -0.62291396 -3.4644272 9.544903 9.573379 -5.7330017 -3.8601189 -0.86993426 -0.6966487 -5.2861433 -0.09134853 2.6974301 -1.2322931 -1.0914559 -0.9829241 1.5554532 1.7332093 5.3153896 3.7453983 2.4361358 1.1806073 2.587009 4.169453 0.85757416 -0.18705043 2.6095812 1.660583 -2.531097 -2.4746847 4.2674685 7.753235 -0.2313343 -0.72365505 -1.2748729 0.9675333 -0.106292196 2.9802043 1.3840803 -1.8105114 -2.563871 -2.868928 -1.8637155 5.5017505 -3.2746966 0.37911373 2.6947691 -0.6368656 0.85926807 -0.065645814 -1.1454358 4.6967397 -6.745791 -5.556309 -5.265408 3.2123747 1.5131246 2.1717153 0.92788666 2.9426403 -1.1809878 -0.7766991 -0.94411665 2.316072 5.922291 -0.49028322 -6.366014 -4.036984 -0.28076914 2.0486434 1.0315632 -2.3422918 4.9561877 1.3021178 1.711505 -3.5033736 -2.2220287 -1.5627828 3.4024 3.918474 -0.3792614 3.9358773 0.0938101 2.1961684 1.1091204 -8.513322 -1.8576512 2.410397 -2.7370746 -1.0689946 -1.4394916 -3.0017962 3.4641793 -2.3861923 3.6171448 2.4214833 6.048305 -1.2098558 -0.6181225 -1.1941394 2.587923 0.7289617 8.236907 3.6052523 -4.027537 -3.0784144 1.922262 2.6735792 -4.314142 -1.7603081 -2.5370433 0.32996336 6.1533237 -5.197007 -2.188947 -1.7504638 6.8995132 1.8817707 6.2002106 -3.3989007 11.039845 -3.4117603 0.9039773 -10.761632 -1.6044989 1.8659371 3.765644 3.4667294	2-aminoethyl 4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucoside is an aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively. It derives from a D-galactopyranose.
4624	-1.4469341 0.63310564 -0.46658784 -1.9046037 1.9585502 -3.6935701 -2.2568831 2.2688868 -0.34384125 1.1206259 2.8294103 -4.3304753 0.9672985 5.1087575 3.2354348 0.8932636 2.9041631 0.6368937 -6.922195 2.0825148 -2.2329865 -4.2386546 -0.064710766 -4.297362 1.7661747 0.5243805 0.0012878999 4.4255266 -1.8570263 -0.6962048 -0.063420594 -0.7495335 2.3056962 2.5393112 0.43992078 1.4585295 -0.6598221 2.0338511 -0.02903414 -0.86269 -1.4861104 -0.8699843 -0.010484248 -3.1430793 -0.5687357 -0.34237286 3.4388006 -0.4387057 1.2497107 5.41667 1.5880356 0.34988028 1.3536861 1.864215 -1.5572412 1.1694167 -2.9923596 -1.6384935 -1.0449641 -2.286015 -2.6429238 -1.6906521 1.2302635 1.3139474 -0.067604885 -1.3672714 0.6320848 1.2650154 -1.3099133 3.2878246 2.4890485 0.06952061 -1.2155385 0.3360284 -1.7091966 -3.013044 -3.1691139 5.1833887 4.642325 4.106501 -0.0034485161 -1.936199 -0.72718114 0.26682267 0.9074896 -0.8079912 0.2164388 -0.62756866 6.178889 -1.4820163 -0.62913644 -1.4932454 -0.61835366 0.040402144 0.5055362 0.78471804 0.5654257 0.5926117 -2.6489382 1.1181595 1.5738355 -2.6204765 -4.2893376 -1.0178753 2.6418643 0.16820538 0.19169201 -1.7677349 1.7561953 -1.262325 -2.658004 -1.2376511 -1.8218368 -0.07106678 3.854494 -3.184058 1.5386986 -1.4907393 0.9506744 4.4296947 2.6689286 0.688782 -4.442585 -0.9269892 3.1749258 -3.77156 2.350206 2.9701753 -1.9396609 1.8433474 2.3061998 -0.02703451 -3.9153368 -0.4471429 6.0469294 3.2381866 -1.4999479 -1.1821164 4.9002748 4.0519624 -2.918145 -0.49597624 -0.46293098 2.5210998 5.0383935 -5.2630844 -2.2410731 1.622306 -5.4741673 1.6475699 4.8213387 -0.86393 -6.9776196 1.6615859 -3.153901 3.1005602 5.281686 1.9274421 0.2984134 -3.511629 -2.2250032 0.117117815 -1.0583292 -2.9048429 4.312209 -1.8667365 6.1238966 2.2909975 -0.49704245 -1.8377538 -0.2569966 1.8018965 3.4727693 -1.5077158 0.91539437 -1.0924058 3.3370612 1.0925825 -3.5654397 0.3078115 3.0368278 -1.9336675 -5.245396 -2.7868288 3.8315198 -0.813132 -1.878939 0.9835018 -0.013798697 2.0570118 3.7859287 1.4861441 0.20742917 0.00802765 -4.670781 1.0907651 1.0964386 -0.60371506 -0.28667477 -1.5779108 0.0384501 -5.016863 2.4989293 1.4360085 -1.5375419 -1.3461068 -1.1176616 -0.62947303 2.2985063 0.9026702 -1.0519474 3.4668136 0.015623307 -1.492922 1.1370113 -0.30636036 -1.8508096 1.4785519 0.45880532 -2.396717 1.16312 -2.696922 -2.2325473 1.1760716 -4.880603 -1.6871316 1.4680554 -1.1256123 0.09824229 -3.0361135 1.9857422 3.7006252 0.08267741 -1.1131288 -2.1160698 1.1620532 0.42048615 0.7833774 0.7340912 -1.273807 0.5876047 -2.2863822 -1.7888088 0.46603853 2.6011984 -0.9681537 0.97419417 -0.42618987 0.12077482 1.8320966 1.6317639 3.2978067 0.46779048 1.4322672 -1.6271243 -1.1511672 1.0163914 -5.5970454 0.37118465 -2.433629 0.70501757 -3.6733778 -2.7440443 1.4763838 -2.1832156 -0.25906122 1.6273317 0.7280115 1.3157021 2.3392785 0.822129 -0.32771838 0.3789198 5.1010437 4.1226196 -0.43993902 1.7670052 1.5534148 1.0698944 -0.21488279 -3.6306214 -4.361761 -2.5617132 1.0847628 4.809026 -3.998886 2.1825118 0.06813752 3.8224022 0.7285637 1.3315105 0.40769145 3.2680187 -0.5469152 1.1124184 -2.9120858 2.1146543 -1.6715672 1.6287789 2.2461436	Oxidopamine is a benzenetriol that is phenethylamine in which the hydrogens at positions 2, 4, and 5 on the phenyl ring are replaced by hydroxy groups. It occurs naturally in human urine, but is also produced as a metabolite of the drug DOPA (used for the treatment of Parkinson's disease). It has a role as a neurotoxin, a human metabolite and a drug metabolite. It is a primary amino compound, a benzenetriol and a catecholamine. It derives from a dopamine.
5282433	-1.2221518 5.222162 -1.0811839 -3.1750646 2.406413 -4.20023 -7.6185813 3.0783734 -4.8099003 3.1338959 6.002572 -6.103449 1.360796 4.3702245 2.949336 -2.5081813 0.65714335 1.7736701 -9.259034 3.6311016 -5.548524 0.23006962 -1.6502173 -7.094341 -1.7500646 2.054804 -1.9701566 7.8713846 -3.1330233 -7.1259046 -0.45985878 -1.9994347 1.3373303 3.8230743 2.77004 2.733954 2.0460882 4.9502087 0.6070546 0.44248244 -2.557097 -0.27211714 2.4227016 -1.3754011 -5.178766 -2.2948706 4.99491 -3.090215 -0.48957646 1.7113286 6.918203 0.018687308 4.28381 3.0965705 -0.14683309 -2.1561341 -1.3776828 -4.7929363 -3.5665054 -1.4800133 -1.1537945 -4.107788 1.1050836 6.3165493 -0.3224296 1.4251964 -1.6487825 -2.3893487 0.342317 1.5747916 -0.9527695 1.5714787 -3.610669 1.6572102 -3.028665 1.7525963 -4.380514 4.9174953 3.3494575 4.4710784 -0.25031593 -0.28882706 3.1263566 3.194818 -1.737761 -1.7691703 1.7705144 -1.1336838 8.345453 -3.0183318 -1.8154361 -3.3059793 2.6321714 0.25190824 0.17712241 0.4721147 -0.5258871 -1.1821165 -1.7505779 1.1855785 -1.5797007 0.27162528 -3.0215876 -1.7328492 0.25065458 1.9553989 2.184776 -3.193561 0.17588119 6.5431814 -1.9060646 -2.8580778 -6.2276325 -2.2166073 3.2461843 -1.6921494 2.6646073 3.0244112 3.567241 5.3802657 3.6016004 -0.74803126 -4.2856255 -0.24666798 5.735094 -8.161118 7.308454 5.8803897 1.9876921 3.1267674 6.2331057 -1.9000981 -6.703163 4.623419 5.5741906 2.6382124 -0.66538864 -2.842683 4.303685 4.3608723 -1.1613214 1.5624825 0.6742104 3.4903817 9.429359 -8.691552 -2.1346033 5.2836256 -5.88109 2.7156587 6.343597 -2.6042438 -8.941124 2.1485822 -2.3028219 0.8096769 2.556764 2.6877117 5.104835 -6.367408 -3.7711062 -0.7155649 -6.0621395 -3.1112897 4.492262 -4.258392 9.881799 6.127325 -3.984951 0.45238665 0.4273269 -0.7026209 4.458305 -0.29900828 3.459603 -3.255941 5.2605762 0.11312558 -5.315667 -3.454173 5.304651 -0.017375804 -3.294161 -1.615586 6.018189 1.2154828 -6.4856796 1.7429621 -1.1590785 1.552011 6.827285 0.7847538 -1.1041865 -2.6901977 -2.0896723 -1.4269758 0.51005363 -0.40205842 1.818095 -0.33157408 0.68966585 -5.8493657 1.4115759 3.2935753 -0.59931487 0.23086542 0.7820503 -2.9033835 4.91336 2.8183796 -2.0164835 3.9137585 4.1270485 0.73129624 4.751868 2.5210497 -3.5311937 2.7233946 0.3647737 -1.293119 2.4435802 -6.578421 -6.1500454 -2.1729412 -10.513655 1.7679881 2.340697 -2.6342242 0.19574362 -1.03117 1.1460389 7.118625 0.101359785 -2.2310658 -1.3541677 1.2714003 0.83004403 1.3303708 -0.050633676 -0.20100518 1.4143366 -4.1031227 -1.5138439 -0.90227664 -0.2547334 -1.2795339 5.060167 -1.0888642 -5.95793 2.329483 3.4260674 4.005076 5.9347157 -0.8497493 -2.6863625 0.27604315 3.0110102 -5.7170067 -2.8386352 -5.5515285 -0.0804961 -0.85909224 -5.746558 -0.21960998 -1.4276103 -1.2465422 -1.1251442 -1.1430588 2.8360662 3.3335707 0.1561104 -2.8114362 3.6351244 5.5444407 8.38315 -2.7978659 1.8839915 1.2478082 0.036596373 -2.096784 -3.92854 -5.8328333 -5.194694 4.430687 4.9958677 -0.51247746 3.1248505 -2.7190642 2.884735 1.218149 4.890683 3.024034 5.015542 -3.883901 3.2440667 -3.4879274 0.8901792 1.229821 1.1868837 2.6410334	Neticonazole is an enamine that is ethene which is substituted at positions 1, 1, and 2 by o-pentoxyphenyl, 1H-imidazol-1-yl, and methylthio groups, respectively (the E isomer). An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan (generally as the corresponding hydrochloride salt) as an antifungal drug for the treatment of superficial skin infections. It has a role as an antifungal drug and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is an aromatic ether, a methyl sulfide, a member of imidazoles, an enamine, a member of benzenes, a conazole antifungal drug and an imidazole antifungal drug. It is a conjugate base of a neticonazole(1+).
4534582	0.41166872 1.185186 -0.21621725 -0.5739534 -2.1661205 -2.1239657 -1.7231748 0.41984937 -0.4933274 1.5980237 0.78367543 -0.65373254 1.3156762 -1.4422134 -1.3436532 -2.3956864 1.2876459 0.5514509 -3.8960624 1.7285836 0.29477096 -1.0628934 -1.4786962 -2.6716022 -1.1366659 0.071584076 0.47493845 1.5124817 -1.7230735 -3.608162 -0.9707172 -1.5597525 0.4412243 3.0285182 1.7744098 0.75722736 -0.53252286 2.4962215 1.2114884 1.9387549 -1.5576519 0.3806006 0.43309495 -0.24449727 -2.2360976 0.18788177 0.39973202 -0.010170855 -2.0970175 -0.19686891 3.2402046 0.31268147 1.2488034 2.8602197 0.53346616 0.41888237 1.0988847 -0.50543845 -0.20757733 -0.8338628 -0.15755534 -1.4636467 -0.3562693 2.0516636 -1.3444368 1.566063 1.770444 -0.39087775 0.609941 0.782659 2.0641017 2.1825871 -2.3966358 -0.68752563 -2.8132267 -0.47916368 -1.7325399 -1.0606904 0.6042431 2.3016775 -0.8253406 -1.9182627 -1.2637697 3.055267 -0.009891383 -1.6866248 -0.79985493 1.7798145 0.48998705 0.6678751 -0.63746625 -0.59600246 -1.1058501 1.5381825 -0.74876 0.60951054 1.3278838 -1.907057 -1.4295698 0.2718974 1.9008572 -0.052013204 -1.2603952 -1.2018987 -1.7336922 0.23105216 -0.39710298 -0.7375733 -0.9249138 1.6611452 -0.25867385 -0.3405716 -1.2935514 -1.0896899 1.1768667 0.49134794 0.3990528 1.199447 0.728497 1.2491332 1.5703114 -2.0121944 -0.30700487 -1.0132418 0.5400786 -0.8577918 2.9411817 2.194698 -0.16013868 0.84239864 1.0717056 -0.89464235 -1.9195335 0.76884985 2.064362 0.46187806 0.5389162 -0.35636684 3.5785124 0.63505954 0.029537145 -0.09308465 1.38568 1.0306532 2.6644316 -2.3017545 -2.094624 1.9593383 -0.49387884 0.23809427 -0.06644781 -0.93891025 -1.0241919 -0.33249715 1.5359715 0.5282415 1.3826619 1.2783238 1.0420972 1.0196148 -2.7656918 0.7997114 0.25079006 -0.3506895 0.23571381 -3.1799378 3.0973504 1.9152049 -1.3998398 -0.00879116 -0.4938706 1.3330424 1.791274 -1.0281215 1.1487379 -0.8733016 2.9537609 1.1771691 -0.981517 -1.8784804 1.252267 -0.42564073 -1.2106512 0.5672072 0.536545 0.5002455 -2.550673 0.89962584 1.0009618 1.0763214 3.6716902 1.6964054 -0.08420192 -0.5298244 -1.6532114 0.42600465 1.7021244 1.2713134 1.7556323 -1.4661041 -1.9018426 -0.2018508 0.6770712 1.6824877 -0.605971 -0.8494576 1.120003 0.2411116 1.7294918 0.9053975 -0.4564532 1.6043922 0.48430148 -0.6085204 3.3648796 0.18903859 -2.2847176 0.14035022 2.4893541 0.90764654 0.5661678 0.82089734 -1.7656657 1.0316578 -2.7031307 0.5603557 0.10641623 0.294364 -1.6572018 1.0582169 0.01987125 2.2374074 -2.0016024 -0.022988869 0.33497384 0.7090966 1.231894 -0.42668897 -1.8910913 -0.53655213 2.1032665 -1.0597283 -0.6683678 -0.7363603 -0.040035725 -1.8615053 0.8648422 0.44892332 -1.7772806 -0.011790141 1.7809631 0.49485368 0.307219 1.3703315 -0.24569227 0.17559227 2.2432992 -1.891733 0.92781955 -1.7147174 0.29230863 -1.4562074 -0.4124112 -1.6330819 -0.31075796 -0.39143947 1.3550953 0.54890394 1.4448004 -1.8726904 0.048751853 0.5469402 2.0981672 4.660273 2.339826 -0.23166664 0.30899265 1.5757118 -1.0776114 -0.40338203 -2.009881 -1.1925877 -0.9443591 -0.8947259 0.94543093 0.05356419 0.26715985 -0.6528173 0.67308766 0.2577389 4.005807 0.21455224 2.877345 -1.3363242 0.121370375 -2.5103536 -0.3362891 0.46997958 3.0059261 1.4820216	Acetylenedicarboxylate(1-) is a dicarboxylic acid monoanion that is the conjugate base of butynedioic acid. It is a conjugate base of a butynedioic acid. It is a conjugate acid of an acetylenedicarboxylate(2-).
122618	-0.7117098 2.0317311 -0.045613147 0.39936298 -1.2333732 -4.644901 5.9843063e-05 -1.4986564 2.7162626 1.0121392 -1.0197599 -1.3487164 -3.2488728 3.5412016 0.7351162 2.1175907 2.9054747 -1.4034251 -6.5325513 3.489337 -2.5776641 -4.7677317 -2.0209384 -1.7385572 -2.9512813 1.9199728 0.43195167 1.6528786 1.0396158 -0.7598748 0.6483484 -0.036498785 1.6361647 3.44245 5.9458504 -0.12685017 -1.4700547 1.7162952 -0.50913775 -0.26823428 -3.2184474 0.97853196 -0.4246996 0.45766813 -0.39163983 0.111777455 0.05872292 2.0222037 -0.022158638 5.6983023 1.4304825 -1.3382696 2.5982058 -0.67855126 3.4355407 0.895238 -0.71490586 3.3947434 -1.4598006 0.16782102 1.133646 -1.4905457 0.95720315 2.970425 -2.1074026 -1.3233079 0.2907303 3.0398302 -1.0786991 -3.6914454 -0.41169953 2.9432364 -3.6523867 -0.5175626 1.2326473 -2.6234138 -4.20713 3.6768298 1.2571651 1.1010059 -2.2962806 -2.8067572 -0.7888018 2.1168535 1.6842074 -1.2745322 3.0438864 -0.30665827 2.8240836 -1.4294469 -0.21923703 -0.64453703 -0.27804333 1.1904074 -0.7096046 0.8959439 1.2845292 0.9283008 -0.03004238 -1.8879851 2.8109236 -1.4922769 -3.9173815 -0.5514912 4.930039 0.70857924 -0.9368477 0.690932 -0.5429263 1.8525608 -2.1643963 0.37476447 1.2427318 -0.7998211 4.7500787 -4.7578034 -0.16964649 2.044043 3.151227 2.2138417 1.7156992 0.51090986 -3.9874105 -1.8906881 2.3427649 -5.1293163 4.938459 2.0350542 -4.0111504 3.1939108 0.08900598 1.0093311 -4.894481 3.5933218 7.3614836 1.0832546 2.2661715 -1.0753006 4.417403 4.804401 -2.3504202 -0.4293205 1.1861912 1.6435837 4.9211645 -0.7275954 -2.9276485 4.598711 -3.7304988 1.4105169 1.5620538 1.8313694 -4.2370367 0.61310905 0.031954706 0.03462358 6.5009184 1.6851087 4.890759 -3.5772388 -5.073081 0.7029779 -2.9760368 0.18975721 0.020897545 -1.2378516 7.6674356 2.5132647 -2.6647196 -0.5885457 1.2659538 3.2068195 2.0782485 -0.39829656 -0.11080302 0.38384852 1.8932072 4.023658 -0.67280376 1.4232503 -2.451829 -0.22077419 -3.2557862 0.11711519 1.5467993 -3.0429847 1.3281387 -2.0416963 0.7944844 -0.3985087 3.235904 2.5118275 1.2034091 0.00040906854 0.028326288 2.533184 1.1281576 0.54458654 0.35865623 0.56482315 1.8207765 -0.14987156 2.4813137 3.2040014 1.0202379 0.8111733 -0.43026936 0.1860147 -0.23297605 2.337275 2.0713823 0.7998061 -1.4598722 -0.39434516 0.61977637 2.643676 0.031631306 -0.30518806 -0.37566876 -1.893932 0.6346724 -2.2053976 -0.059716836 1.7149855 -1.4619361 -3.685075 -2.6419027 -0.17879747 0.8747735 -0.027171701 0.25289223 0.09861783 0.9140403 1.0892868 -0.99928725 0.2105989 2.8885496 0.7818693 -1.9941988 -1.8498378 -1.1398185 -1.8662134 -1.6058829 0.7820445 1.7482903 0.39603883 0.31348145 -0.30298367 -0.1336346 -1.2453198 2.4536526 1.0402477 -2.4697998 3.1083047 1.8194247 2.762874 1.4919374 -5.3052254 -1.1978517 1.4462969 -3.9406593 -0.71647495 -1.1719413 0.3440741 -1.6374277 -0.4578812 2.4022717 0.09100038 3.6472483 0.42470333 -0.059870202 0.16773453 -0.5464875 0.23640266 3.7311823 2.413668 -0.4117514 -2.3339608 0.6397784 0.4071786 -0.9768555 -1.7580539 0.03165078 -0.021939367 1.9955231 -3.6067858 -2.4239502 -1.5697503 3.6930032 0.8972149 0.2900937 -3.4319017 6.143832 -0.6002061 -0.38350642 -4.9155993 0.27601418 -2.2316556 2.3008459 1.255471	Deoxyfuconojirimycin is a hydroxypiperidine in which the three hydroxy substituents are located at positions 3, 4 and 5 together with an additional methyl substituent at position 2. It has a role as a fungal metabolite. It is a hydroxypiperidine and a triol.
126843461	-5.030864 31.097906 14.583114 -1.1009228 0.56040466 -80.6715 6.152132 -3.490776 52.369774 17.549524 -3.556815 -17.392303 -46.120754 43.655033 25.53783 -5.9507155 27.89074 -33.71154 -109.21145 50.611702 -27.659975 -64.436554 -45.05659 -16.505325 -44.12621 10.636057 3.4556518 31.765358 8.971748 -21.547724 11.404565 -5.7218695 9.566675 36.90224 80.29219 -5.7858057 -22.213528 43.65846 0.7762581 -5.6753654 -51.57248 17.07463 -7.8249035 3.0672529 -7.094815 -3.793232 -4.1933837 24.301702 0.837875 88.01675 27.615656 -18.900774 42.864567 -1.0687134 64.14946 5.649251 -19.238111 41.59811 -20.263792 -4.1923866 14.633049 -29.351059 -1.8484281 31.584326 -22.591337 -8.469589 15.516769 22.166784 -0.24945626 -38.02708 -2.4454708 18.901876 -43.86552 24.197643 5.3049397 -29.89898 -74.003204 53.850872 -2.4062507 15.74224 -42.841385 -26.877888 -17.013838 13.13682 23.440125 -11.423464 36.633526 5.0550394 32.789227 -18.18437 -5.9526224 -1.8431885 -2.3864906 6.8151526 -9.067414 -21.234589 31.44088 11.703018 8.056985 -21.005196 40.755825 -8.625854 -54.38303 -1.7995461 46.46636 25.398834 -5.2876697 -1.8146861 1.5955943 21.001696 -32.030346 26.12614 22.520308 -7.8448925 64.61666 -41.48069 -18.036448 19.84043 46.994583 28.361954 40.167248 15.65303 -48.201748 -16.010172 27.103466 -90.91474 68.83717 28.34486 -58.380165 31.007513 -2.9887242 11.140367 -55.155777 70.721214 91.35799 23.333513 25.645216 -12.398122 53.498558 62.84784 -38.346153 -1.3440171 11.43653 13.411607 87.59931 -22.55209 -35.149494 69.23387 -55.46655 11.370433 37.95464 21.789948 -38.19853 12.679198 -5.123585 26.207085 78.36891 41.766697 79.269714 -21.73142 -77.90303 5.91336 -35.074413 2.674646 19.451323 -8.755117 119.58604 35.26892 -47.711807 -4.8930836 36.398956 50.093136 28.259533 -8.50719 -14.749603 3.3372166 47.08127 48.858135 -10.37551 -3.9798439 -46.968033 11.752515 -42.61047 -0.15846127 4.0829005 -19.578808 11.842558 -35.79601 13.941043 -4.999327 23.350906 25.083984 10.598754 27.37865 7.90815 29.93178 5.6467032 0.756533 9.247004 13.579317 9.994932 -2.1521444 26.403097 60.02488 27.542337 -1.0231313 -15.249039 2.4868946 -4.474413 35.937176 10.247829 -13.390378 -38.84525 -20.564365 -24.654697 35.963917 -0.4407509 1.0495284 12.399172 -27.753325 -11.377826 -11.577939 3.95843 37.866146 -16.654408 -43.843616 -43.72472 10.730776 25.059738 14.803953 5.0796685 11.288781 18.408175 7.2503424 -12.606696 5.678079 50.50881 -3.9133146 -58.422516 -30.23004 -18.321827 -6.935958 -4.0398564 -3.7363322 36.419155 12.444482 8.211716 -28.922878 -8.122182 -17.069462 15.062468 12.546706 -29.596478 25.23494 30.425457 38.143284 0.70861787 -63.226482 -27.278763 20.979734 -39.00046 -21.314545 7.325112 -4.553434 8.626638 -18.496668 28.636326 18.012194 41.827385 -3.7413616 5.4706607 -1.2607174 3.0738053 -2.9434366 66.421715 53.80304 -4.8974757 -30.290993 26.773205 25.260122 3.4387152 -19.15391 8.249479 5.794268 36.495296 -40.883648 -29.779022 -23.07585 53.325436 12.860081 10.006166 -26.228168 75.65548 -7.693409 15.703625 -61.63933 -10.411677 -19.402027 29.111517 15.942595	Alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-RhapOMe is a methyl glycoside in which the glycosyl moiety consists of three alpha-D-galactosyl-(1->2)-[alpha-abequosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl tetrasaccharide units all linked sequentially (1->4). Corresponds to the O polysaccharide of Salmonella Typhimurium, a serogroup B nontyphoidal Salmonella serovar. It is a methyl glycoside and an oligosaccharide derivative.
118796933	1.029203 11.744074 0.78416824 0.6621536 1.4157045 -17.207708 0.2708742 5.526124 12.206438 3.56255 2.2861192 -7.7411337 -5.336394 13.308657 2.9051452 -1.7636901 6.8184657 -2.8164077 -25.534693 12.486344 -6.9989967 -14.221949 -12.068281 -6.3247137 -10.473284 0.9093312 0.4277696 9.043272 -0.9707965 -7.240724 0.26399758 -0.18524463 5.4062514 8.06222 15.845282 2.3584347 -0.16182487 9.163939 -1.626607 -2.4446301 -8.282489 4.2046275 0.26741546 -1.9605508 -6.8000913 0.4539255 2.4472632 3.5337894 0.2911192 11.149924 9.156596 -4.133217 7.768122 3.7230835 10.921314 -3.1213353 -3.5595841 1.0958625 -6.317477 -3.4010792 1.6901402 -4.855704 3.1707857 8.617798 -5.191286 0.2749773 1.2114117 5.1253977 1.9064231 -4.325774 1.1493492 5.265357 -9.326145 4.46067 0.34372753 -3.434465 -13.530388 12.17776 2.2497263 4.4794164 -5.8666844 -8.987701 0.13390687 2.9582539 -0.4472434 -1.83559 11.419661 3.4571593 9.656732 -6.883378 -2.3845663 -0.48387027 2.374943 1.4533973 -3.5008092 -1.4649259 8.681445 0.2532436 0.24032111 -2.897215 5.532326 0.813382 -14.741521 -2.2608616 8.852248 1.4933246 2.705767 -0.8112916 1.6702036 7.9241595 -7.2976513 0.5461705 2.11929 -2.1455736 13.579475 -7.43952 -2.1297588 1.1751326 9.98573 7.8990564 10.421887 1.0318285 -17.547205 -3.453919 7.3041635 -16.33545 15.928756 7.945011 -6.4551773 10.265513 4.5316854 3.3391721 -13.89241 14.402896 23.158148 3.5953324 10.053262 -0.5205615 14.019986 14.988928 -2.8924055 -0.407722 2.4843326 5.845769 21.22055 -6.9680347 -6.9442625 17.294342 -13.265153 2.7987885 12.006772 3.1358433 -16.832777 0.32489967 -2.6791134 6.299166 18.030449 10.848516 15.24438 -6.7630773 -14.29142 0.06866844 -15.0458975 -2.6083343 4.1303425 -6.9513474 26.66875 6.5900187 -9.825119 -2.2521522 6.697955 7.151819 10.610916 -5.187115 -1.084315 -1.5904726 13.730362 8.719886 1.6880215 3.6814792 -6.119767 0.93743896 -7.255433 -0.83976316 6.1905465 -4.6255918 2.591981 -5.654452 1.5756613 -3.3979733 9.0630865 5.87157 2.162403 1.25754 -2.1333673 9.053494 1.5067747 -1.5748223 -2.5665064 1.3523039 -1.5488163 -5.437207 6.9439063 10.566574 6.436488 2.1084754 -0.5248424 -3.4996264 3.0953996 8.598064 5.1974583 1.2085042 -5.6855903 0.3149381 -2.6348853 6.956547 -1.420441 3.9179115 4.3277254 -6.7495394 -4.1496344 -7.3063107 -3.141468 6.6180634 -6.6172767 -10.284547 -7.222436 -1.4909775 3.3971395 -2.2889335 0.9675827 4.128551 1.8306352 3.2229805 -5.41165 -0.49997 11.439123 -0.30722442 -7.6349545 -4.8444185 -1.2212662 -6.5153728 -4.9481044 -1.4557438 8.723279 0.04762239 2.1829267 -5.0209727 -1.0743374 -1.5567557 5.4246936 4.7549543 -2.4876304 3.020183 3.1094115 7.6252384 0.7444785 -16.3389 -6.2679586 1.0344604 -5.995246 -5.4511404 -1.7584876 1.7520589 0.16259089 -5.193533 5.9216986 0.9913093 4.180279 -1.607956 2.1539774 3.4390185 2.551848 -2.0409713 15.226803 11.709255 1.0971085 -8.872962 3.117114 3.14256 1.2948831 -6.6481605 -3.1646788 0.43875015 7.6283007 -11.033546 -4.027706 -4.369522 10.053241 1.6753457 1.2043208 -6.4811487 17.46399 -3.12237 3.08304 -10.625852 -2.728088 -0.9734469 5.369042 6.141892	(beta-D-glucopyranosyloxymethyl)deoxyuridine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having beta-D-glucopyranosyloxymethyluracil (base J) as the nucleobase It has a role as a eukaryotic metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a beta-D-glucoside. It derives from a 5-hydroxymethyluracil.
66085	0.2129435 1.6753103 -0.5992463 -2.2537968 1.453184 -2.9216366 -1.1225294 3.1836874 -1.8419716 1.3932661 0.66047823 -3.6852188 -0.4638055 -1.6127626 -1.769598 -1.4885358 -0.07318552 1.3599405 -4.500698 0.37311828 -2.115056 -2.1289856 -1.0976787 -5.385192 -0.36061972 3.0549846 -0.07567194 2.879634 -2.2577968 -2.753857 -0.04065758 -1.7793884 0.89732707 3.2416205 1.9061582 2.3846283 -2.587137 5.6781397 -0.32651022 3.6922255 -1.4926718 -2.4606998 -0.37979344 -0.37927634 -5.154408 0.21559337 -1.4255869 2.081968 -0.5445201 2.9799683 1.4883162 1.3392085 2.0669293 2.988282 1.271459 -2.2383978 1.3907614 -0.85453737 0.48770952 -2.4595492 -0.8974415 -3.5085607 2.2062645 4.538511 0.67062294 0.3648929 0.3427437 0.41115826 0.968007 -0.01553607 0.7641243 0.8455677 -2.466868 1.7808362 -1.2129899 -0.944647 -0.91340065 2.1516473 1.0449951 1.5970383 -3.0514476 -1.8742311 -0.49103087 3.4537969 1.2928617 -0.68624616 0.6163745 2.1331594 4.681435 -1.955575 -0.015874162 2.9265177 1.159689 0.62279284 -0.45466346 -0.6355908 0.24660164 -0.86323047 1.474669 2.925667 1.8589953 1.7664459 -2.1586454 -0.848433 -2.7558331 1.4318181 0.4855833 0.41528374 1.512305 3.4390585 -2.0080962 1.8506379 -3.433434 -0.80453396 0.61967564 -1.3388044 0.55820435 1.5945702 1.5754784 3.9714212 3.5614178 1.6501496 -3.923262 -0.3120708 0.566464 -4.7720737 3.0734022 4.034369 0.21740645 2.205086 4.709669 -2.4763975 -1.3265944 2.0733144 3.0661488 -0.78144634 1.2274263 1.3796246 7.101849 0.37627167 -2.4475129 0.51954305 0.5744182 2.94413 4.822132 -6.45042 -3.5436354 5.466665 -4.4405966 1.2885952 2.11353 0.031342924 -2.762123 1.1561517 -2.3088515 2.1365929 4.5552077 4.416857 6.1099114 -0.5017335 -4.940531 0.58182013 -2.8338225 -3.028535 2.4403658 -0.8944155 4.1211286 3.604585 -1.871931 2.447656 1.5971283 2.6170197 0.6113729 -0.060505718 -0.5581307 -0.8055944 6.253411 2.5258224 -5.452831 -5.4189997 1.4523864 -0.5722164 -2.571119 0.14339903 4.245186 2.6352367 -1.0791957 -0.1935671 1.9846553 3.512618 3.326178 4.8647647 -0.75662816 -0.8714479 -1.6564491 1.2862482 0.6575813 3.470469 2.443559 -0.27508846 -3.980746 -1.007854 1.7257547 2.3554978 0.13271938 -2.9936738 0.4865897 0.7198678 0.28987294 0.7190784 -1.2140081 0.67266 1.6837016 -3.8422666 1.5660591 -0.6125622 -3.7993772 -1.7647151 3.332016 -1.0039029 -1.1510867 2.4166713 -2.387683 3.100897 -7.3975506 0.03328657 -2.3746057 1.0550449 -2.9715815 2.5728426 -0.3114232 0.9129381 -3.3466938 -1.4596856 -0.018808993 1.4647672 4.9760847 0.43988696 -1.4465533 0.40568805 -0.43446854 -0.7675975 0.6125289 0.40216893 1.7692361 -0.5471897 1.2627897 -0.77362716 -1.6674178 2.1501038 3.6013048 -0.47121882 -1.4973027 1.1054565 0.27535683 -1.2015765 3.0080783 -4.307274 -2.1390078 -2.0614665 0.93456614 -3.301019 -0.2052806 -1.4452864 2.1775262 -0.3036801 1.5446241 -2.5398645 2.947358 -1.6000684 -2.9815834 0.15393946 2.202713 1.3800505 0.9781699 4.1275573 -2.0785851 -2.2916908 0.8862329 -1.4178927 -2.4385645 -1.2703025 -0.07480903 -2.0688343 3.7141821 -0.2859265 0.77956146 0.3547579 2.7148733 1.2650118 4.649521 -0.30858824 2.9861016 -0.3001581 0.96209806 -4.030865 2.199191 -0.1467756 2.45555 2.9913898	8-aminooctanoic acid is an omega-amino fatty acid that is octanoic acid which carries an amino group at position 8. It has a role as a human metabolite. It is a medium-chain fatty acid and an omega-amino fatty acid.
70678895	-0.53000736 3.3994713 -0.9429892 -4.8044057 -1.9090369 -6.6382017 -0.36790764 1.8693299 -3.475826 0.4452386 3.2182364 -7.1586223 0.7556679 -1.7914934 -1.8263941 -2.3793683 -1.0496378 -1.005661 -7.1607575 4.0875 -5.8186407 -5.663759 -0.84555215 -5.0694017 -2.5399735 1.2350066 2.0829349 2.5316446 -2.688005 -4.860995 0.94403493 -3.729421 -0.20223929 5.458448 3.2333276 3.7829444 -2.2687137 3.7642095 0.99314064 6.313252 -2.2223473 0.2087219 -2.0050967 -1.3268077 -5.9503937 -0.37615454 -0.28954318 1.698174 -2.1142628 5.6105404 4.1726146 2.4555228 -0.1029262 3.2650971 3.1820936 0.41233206 2.0731475 1.474653 -0.3962965 -2.784191 -0.6514412 -4.8288846 4.8097363 5.926252 -3.7149925 3.1998184 4.785832 3.060292 0.07537261 1.1325982 0.38046685 3.7862766 -5.473079 -1.072174 -2.3449688 -1.0260813 -3.129387 1.1496828 0.09476778 4.7573624 -5.307068 -2.163433 -2.082682 5.2119503 3.7868187 -3.8376086 -1.0812576 2.587955 5.3354416 -0.06960283 -0.41466194 0.23015824 -1.3581512 3.7604146 -0.6763259 3.4151316 0.71192664 0.35092026 -3.2525709 0.38474724 2.3651452 0.61784136 -2.7317772 -2.856249 -0.85613096 -2.4794912 -2.828113 0.77485055 -2.2175028 3.0246806 -2.9702308 -3.6446252 -5.286341 0.41421512 0.4259204 -1.1312989 1.8525863 4.963059 2.1994658 4.241956 1.258184 0.20356673 -3.8268557 -1.0381387 2.355427 -3.3816981 7.4678674 7.1942363 -1.1228266 0.22439522 6.960752 1.1595385 -4.4734592 4.363697 4.7289886 -1.2035403 -1.6809505 0.5785279 9.984148 -0.80013365 -1.6919957 -1.0733867 -0.6415398 3.644128 6.939914 -7.773946 -2.209243 3.2895727 -2.3506918 0.7433418 0.24012391 -1.2055646 -5.4232383 2.0260348 0.33503494 0.36387065 5.5811405 3.2339358 5.0626984 -2.1923683 -5.95142 0.44849297 -1.8507646 -4.417344 0.8560494 -4.685613 8.253929 3.5869346 -3.5086017 0.3436457 -1.2634085 4.9364676 1.9271578 1.7935802 -1.8559855 -1.5489359 9.012499 6.7627563 -6.665825 -8.721212 3.7883654 -1.8561182 -5.0466475 2.4816637 5.103495 2.6628425 -3.0931165 0.90172696 3.3605766 4.138568 5.302899 5.1910944 2.3002927 -3.7501235 -0.45805317 0.10840306 2.7888315 2.5265322 1.481738 -2.1461945 -3.66212 -0.9501734 1.60352 3.177577 -1.3325213 -1.2467998 3.7087827 1.4873061 3.3593316 3.111668 1.8972096 -0.29420543 1.1316599 0.47654778 2.9370046 2.30311 -5.251736 -1.4630264 3.4816685 0.21905787 -1.252079 2.4366808 -3.7620687 3.3332996 -8.304073 1.136852 -3.1223009 2.6080174 -5.074875 3.5315318 1.0963303 3.4273772 -4.9450502 -3.1939971 2.9363 1.9283197 3.0396929 -0.26327005 -1.9656649 -0.71857065 0.33230552 1.3700836 1.1851387 -0.31117138 1.2586031 -3.0560644 -1.1981765 -1.979753 -4.120902 0.35481548 5.129932 2.1731699 -1.8661331 2.0156505 -2.1623793 -0.36189425 4.290786 -1.775076 1.1132141 0.5174868 0.5034105 -4.404299 -0.96293986 -0.17496121 1.5218412 1.4169115 3.117183 1.3085284 4.554268 -2.950452 -1.221147 -0.9063867 1.5588138 2.3949378 4.5015364 -0.84109324 -1.3891207 -0.6779885 -0.6943686 -2.0003998 -4.4275312 0.9125066 1.2395983 2.7128875 5.5520453 -0.25783384 1.3433099 0.9940682 2.5977163 -1.2960898 8.104551 -2.5218017 3.828259 -4.4509034 -2.3794324 -6.292587 -0.4782055 -0.19597112 2.7619612 2.5172486	Beta-Asp-Ile is a dipeptide that is the N-(L-beta-aspartyl) derivative of L-isoleucine. It has a role as a human urinary metabolite. It derives from an aspartic acid and an isoleucine.
57957886	-0.28075758 6.4218693 -1.2905599 -5.5993314 -0.12881169 -5.5306926 -6.297821 1.4293 -4.8694825 3.4563856 8.955777 -4.9440546 0.7320742 3.7911267 -1.1143816 -1.6302652 4.7514977 -1.9231396 -9.869841 5.040167 -10.22189 -2.7336702 1.2949437 -7.4936233 -4.478921 -0.72569025 3.4484305 6.6376114 -0.9461736 -4.301793 -0.8040552 -0.77018577 1.5156943 8.093175 0.99677914 5.875683 6.456541 2.6652818 -1.7518785 3.5251608 -3.4649734 0.33000863 -1.308056 -5.134074 -5.888131 -3.8604388 6.1530385 -2.2893639 -0.6855312 4.1453443 8.088802 4.6697993 3.848509 1.8769859 2.5779166 1.553198 3.0446193 -3.78998 -3.5979455 -2.3510745 2.4856958 -2.46202 3.6263642 2.8730383 -1.6742123 2.5875967 4.3990855 1.3505273 2.643251 2.2104855 -1.9759872 6.2208357 -5.3688884 1.393901 -4.4595823 -2.2039757 -5.046454 2.1380203 7.197518 5.199832 0.88006735 -2.5773706 -1.3686455 2.451696 3.481464 -4.7318115 1.6097051 2.8000643 10.194693 -0.77750266 -5.7027335 -6.1944613 0.95019966 3.7997606 -0.44362593 3.1172166 4.703835 0.20724347 -3.96561 3.9021292 2.5929053 -1.9653287 -1.0069128 -2.129602 -1.1463441 0.5267887 -2.9079459 -0.57145494 0.18211885 6.658733 -5.580425 -4.866048 -4.5918016 -1.3536603 0.60859686 -3.281925 -0.9190147 3.7772834 -0.6921777 3.7446473 3.9680643 -3.627015 -4.562539 -2.6145594 3.5299017 -8.397948 9.548373 8.701519 1.0350492 5.6835427 8.094134 -1.7954458 -10.236485 6.9513416 4.969457 2.7907295 -2.9440525 -2.4444313 6.334147 2.590475 -2.6822703 -1.425579 1.0588768 6.9465866 9.651121 -14.227235 -3.1306648 5.785856 -7.8100066 1.6883556 2.9817724 -5.1855183 -6.3036056 6.3118486 -1.7931519 -2.7666209 4.199427 5.225454 3.8246508 -5.7697945 -3.4914362 -1.7022815 -4.069464 -4.4793396 1.1057862 -3.0066485 11.129613 3.5192304 -5.993316 -2.3627684 -1.6111304 2.6534834 6.103984 0.97608066 3.733838 -6.89556 10.351765 5.353193 -7.662604 -3.9389126 9.987886 1.0028094 -3.3322968 1.5319295 5.9089394 2.526396 -6.8321033 3.2716196 2.110684 4.9587007 9.18918 3.6891167 0.710737 -7.02982 -1.2883399 -2.946097 4.193546 0.9708251 -0.2098626 2.630173 -1.3693821 -3.2535567 0.97174686 5.159113 -2.3807666 0.93816054 0.15230916 -0.40209663 5.6100307 3.9412134 -1.2454787 3.1440067 1.2637776 1.6993761 4.5559497 6.0354834 -5.44718 3.4764752 -1.1026812 -0.0997404 3.4580896 -3.3016906 -7.8069882 -2.8366077 -8.67646 0.12770188 2.6907477 1.95878 -0.6894505 1.1273164 3.422031 11.788198 -2.262094 -5.6375747 1.6433775 3.4751465 -0.044735603 2.627826 0.6344166 -0.9655327 2.4309897 2.2108786 -0.23175907 2.1978028 0.7551457 -2.0572293 3.7977464 1.7642862 -6.840976 2.6538866 4.2605753 7.7076654 6.368467 -0.7181832 -7.6632814 0.060806833 4.2545395 -3.9029334 1.9047171 -2.848901 -0.17170976 -1.5265468 -3.9661472 0.63936734 -2.9117775 -1.2184129 0.9415851 1.9417373 3.3319006 -0.43484035 1.4490675 -1.7269958 3.9659512 4.384748 12.788684 -4.8544397 1.024921 2.8914316 -0.36026412 -0.059122164 -8.839085 -1.3900714 -6.607528 6.7865915 6.7588415 -0.29457128 -0.6418558 -3.2420506 3.3625555 0.79992497 8.375418 2.4495811 8.516385 -5.2184844 1.0429752 -9.916049 -0.14684743 6.273714 3.0431569 4.810216	Tolprocarb is a carbamate ester that is the 2,2,2-trifluoroethyl ester of [(2S)-3-methyl-1-(4-methylbenzamido)butan-2-yl]carbamic acid. It is a novel systemic fungicide used for controlling rice blast. It has a role as an antifungal agrochemical. It is a member of benzamides, a carbamate ester, an organofluorine compound and a carbamate fungicide.
9868865	0.12945355 3.7444263 -3.7501278 -4.227609 -2.5035641 -8.018638 -5.2956505 2.0861647 2.1227927 1.2744884 12.032429 -11.818914 0.18217129 17.313837 9.735516 -1.0731119 12.308167 1.2084374 -16.069515 4.267104 -1.4542149 -13.210722 0.73907673 -4.862252 2.3588483 1.0619371 -0.92135787 14.354059 -3.2695296 -6.130476 0.9062094 -2.8016548 4.501234 8.253525 1.6702136 4.582635 -0.26329806 4.5858064 -1.2910494 -5.6487474 -2.810097 2.5244994 4.6344047 -14.144456 2.8225873 -3.4504967 8.932664 -5.172995 4.755764 9.207112 6.897763 -3.2620394 5.7388506 6.458847 -3.1672738 8.396318 -9.555248 -2.1263897 -2.9478152 -2.7326002 -1.6963774 -3.7164485 -4.3507047 5.805559 -2.5312843 -5.6072283 4.0492115 6.802408 -4.5958996 5.031633 3.6439066 -2.3208058 -2.872913 -1.3246701 -0.5038893 -7.003492 -7.169715 15.361849 13.927235 11.873703 2.855688 -4.4650745 -1.5354203 3.5772 1.1778467 -2.7875962 -1.223398 -6.824742 13.724708 -5.854801 -0.087362826 -6.1473794 -4.6520934 -1.1542773 2.3767438 6.6595607 2.4170196 5.356624 -8.667856 -0.28401834 1.1381388 -16.236628 -11.346937 -0.23872592 8.504593 3.674314 -2.2658515 -7.3786592 1.4777652 -0.14264591 -7.505747 -0.2093624 -0.36306 -2.788517 11.658251 -5.768114 1.4581954 -4.894405 3.9541395 12.806631 6.7930975 1.5008892 -6.7501903 -2.6673133 13.395516 -12.783739 9.350605 5.370739 -5.337762 5.729861 2.3489084 1.0085948 -13.006606 -1.4504865 16.928762 9.239864 -0.2933633 -0.96226364 7.891491 14.064953 -7.2445793 -3.7033517 -4.0069175 4.115662 11.358 -10.083691 -7.73016 1.7471211 -10.069574 0.20558567 8.271868 -4.4999824 -21.538105 4.1041255 -2.975643 1.4285886 7.976588 2.3127 -1.8363167 -10.853715 -2.2795103 1.387304 -3.611673 -5.480188 6.0129414 -3.4116397 16.274778 6.6698046 -4.7361426 -8.926193 -1.1977569 4.8230033 8.037403 -4.1285176 -0.9073754 -2.6703475 3.569213 3.7144706 -3.9801297 7.658085 2.2046611 -1.3263463 -13.17545 -5.2444353 5.235383 -2.2582533 -11.434022 8.010639 -0.08176564 3.8236022 6.968951 1.1604863 0.24719581 -0.21405065 -6.5494294 -3.0995824 7.044972 -5.0930047 -0.6619869 -1.5649115 5.209809 -9.838181 3.5859537 6.2689 -1.1886561 0.037753098 0.50645703 -4.5879064 6.379689 3.4860308 -1.150443 10.506553 -1.8968519 -3.6826177 5.3069673 -0.6443372 0.45189482 5.966799 -1.0888475 -2.4104903 5.654273 -12.654602 -7.333317 -1.9400656 -7.4860954 -5.8491 7.7133913 -5.615148 3.1558886 -4.99257 8.103747 13.416539 5.484908 -4.556049 -4.3088694 -0.1812673 -1.672133 1.8605077 -1.5941176 -8.886923 0.28412095 -8.011276 -10.963133 1.8056868 -0.3989063 -4.3389235 4.267362 1.6372259 -4.0798492 -1.9306854 2.5241497 10.808208 2.8918579 1.5923721 -3.8061626 0.5745146 4.82417 -5.5412016 1.6367235 -8.638602 -1.3577664 -7.091271 -7.3664927 6.009373 -10.840042 -0.12634176 2.0855422 0.88249534 1.7318571 4.4108176 6.107788 -5.4023347 -1.2632948 17.994158 13.130229 -3.5446925 5.416265 10.660091 0.3618406 -3.098015 -16.702244 -9.12982 -6.910902 9.300235 8.978231 -7.7434144 -0.9526338 1.0329914 13.145221 3.0653129 2.3050919 0.11610582 14.723165 -1.3063053 0.39993438 -11.4336815 5.9149795 -4.7514925 3.7849936 7.7698903	BE-24566B is an organic heterohexacyclic compound that is 6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one substituted by hydroxy groups at positions 3, 11, 13 and 15, methyl groups at positions 1 and 4 and geminal methyl groups at position 9 respectively. It is isolated from the fermentation broth of Streptomyces violaceusniger and exhibits moderate antibacterial activity. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is an organic heterohexacyclic compound, a polyphenol, a bridged compound, an oxacycle and a cyclic ketone.
6514	-0.4564622 0.6166605 -0.19089527 -0.7680344 -0.21765946 -2.684706 0.79741645 1.3275371 -0.76901966 1.2158173 0.14020824 -1.7791005 0.13138652 -0.63665605 -0.48621368 -1.3243526 0.6887853 -0.055367436 -2.1714933 1.9006542 -1.7616373 -1.4136746 -1.7836587 -2.804619 -0.5174012 1.5570569 0.649847 1.3834307 -0.93902177 -1.8070387 -1.1911931 -0.7797694 0.773769 2.5250382 0.99646664 1.1499499 -0.5725407 2.9409509 -0.031613648 2.4686563 -1.0846666 -0.26419324 -0.6043899 0.048979953 -2.6665363 0.41327506 -0.41740072 1.2172974 -0.96801597 1.3579533 0.5039621 0.6328548 0.5014409 2.0285444 0.9946208 -0.047742892 -0.004900057 0.17278425 0.12317469 -0.9013584 0.3726054 -1.3492174 1.7745221 1.8655806 -1.4048959 0.5067525 0.34197426 0.2182555 0.8432997 -0.14427699 0.8906549 1.6986221 -2.176382 -0.27532145 -0.61387473 -1.2230607 -1.2080288 -0.07201564 0.0052812994 0.5189668 -0.6813055 -1.5495872 -1.0547813 1.5335934 0.95654446 -0.7490376 -0.26570243 1.7851096 0.4494858 0.1482479 -0.51757836 1.4810684 -0.21937828 1.2795688 -0.35380656 -0.08249265 0.153296 -0.9720701 0.13859932 0.31932998 1.007217 0.7830017 -1.0321177 -0.6970588 -1.1376939 -0.15909389 -0.06715189 0.50495493 0.2818505 1.7583793 0.21577102 0.13826227 -1.9823796 -0.32109272 -0.468545 -0.69365025 1.2188518 0.8399758 -0.039553955 1.7079978 1.2131554 0.25661224 -1.4608507 -0.23064874 -0.3313769 -1.6278641 1.8471038 1.304168 0.02496998 0.8623329 1.8019472 -0.5973766 -1.5596975 1.168669 1.811018 -0.21391542 0.034724697 0.21508369 4.5090814 0.54709786 -1.5543153 0.3233484 1.1274058 2.0248108 2.6458018 -3.0050967 -1.6514932 2.1506407 -1.931577 1.3770303 0.15034372 0.058111653 -2.2482095 0.63170135 -0.3816719 0.3791076 2.7021844 1.7815026 3.0210018 -0.46537077 -2.778521 -0.19160031 -1.0478632 -1.1156387 0.73016316 -1.5210321 2.456936 1.2989526 -1.0677301 0.609655 0.6291024 0.6632227 0.85431755 0.03267485 -0.5139452 -0.23559998 3.7876 1.9879198 -1.5937804 -1.8184983 1.3859028 -1.4123449 -0.9358708 0.9675318 2.5619764 0.7387859 -0.98325944 -0.20803043 0.6804046 1.1067492 2.924542 2.1831098 -0.06008756 -0.5733843 -1.6008668 0.90905064 1.7760364 1.5052675 1.0843672 -0.3344824 -2.207187 -0.16550913 1.741821 2.3226464 -0.85659564 -1.373917 0.5269377 0.525309 0.22711167 1.0469487 0.13463828 0.71897006 0.059541106 -1.1895788 2.499191 -0.039429903 -2.1508534 -0.99165547 2.0818865 -0.37945843 -0.25037336 1.9517701 -1.6354233 2.160541 -3.3708339 -0.5082726 -1.8469363 2.0624812 -1.3633626 0.88838786 -0.17488953 -0.053872727 -2.1623547 -0.85046655 0.39211234 0.4464326 2.0194988 0.039582476 -1.4804136 -0.15317294 1.0178937 -0.17318442 -0.6508367 -0.12037632 0.64393055 -1.3547194 -0.07341635 -0.7243818 -1.4858687 0.45673594 2.5117946 0.9117417 -0.5644146 1.4160306 -0.30649573 0.11449224 1.6895709 -2.6016324 -0.34398106 -0.53869224 -0.19663543 -2.2721076 -0.02939495 -0.7641746 0.41139305 0.311872 2.0990794 -0.18765691 1.449619 -1.5471216 -1.4248681 0.80589235 2.7310321 0.992055 0.9292853 1.2460163 -0.8842761 -0.75259113 -1.4434832 -0.65511405 -1.0061047 0.31852096 -0.22465447 -1.3575534 1.7560041 -1.1238755 0.14720711 -0.20425417 1.6970052 -0.14235394 3.353506 -1.7138029 1.8183024 -1.0011386 -0.9231519 -2.7283514 -0.3440338 -0.01164896 3.1263354 1.7817068	3-mercaptopropanoic acid is a mercaptopropanoic acid that is propanoic acid carrying a sulfanyl group at position 3. It has a role as an algal metabolite. It is a conjugate acid of a 3-mercaptopropionate.
10931527	-0.31450585 1.9717395 -2.1470199 0.19626796 -1.1608795 -3.502355 -2.3314161 1.0822592 -0.03181839 3.0179534 0.3865303 -2.6763725 -0.2841301 2.2464824 1.0671707 -1.4808568 1.8247683 -0.25917968 -4.013527 1.4712379 -1.7022926 -4.0829287 -2.236746 -1.118607 -0.6642561 0.7440877 0.33797324 2.8138251 -0.16414568 -3.0850863 -0.6353418 -1.765891 1.3299327 2.6216688 1.6905341 1.7090524 -0.28249085 2.4752069 0.07158339 1.3262471 -1.7227213 1.4009713 2.2724931 -1.6514808 -1.157759 -1.5227374 0.53365046 -0.65792704 -0.6593295 2.305925 2.990914 0.23286843 2.9202945 1.7234775 0.6408217 1.1169347 -0.25098798 -1.1108158 -0.25493068 -0.8284034 2.2959738 -2.127663 -0.9160403 1.739711 -1.1329937 0.10510394 1.8787478 2.7246373 0.91648275 -0.5003853 0.4956172 1.1212888 -1.9452345 0.08401289 1.0217533 -1.9347084 -1.0065347 3.1628368 0.8124392 2.4484575 -0.14911923 -2.295866 1.0042489 1.837676 1.5295751 -2.2569385 0.041231833 -0.07264313 2.6554327 -1.8841835 0.19645755 0.508251 0.7640055 0.4821685 -0.9519179 0.6085422 -0.20668426 -0.07764381 -1.7050898 -1.6280904 -0.93641216 -2.087172 -3.528896 -1.247084 1.8904322 0.56645703 -0.29656783 -1.8389959 -0.6405411 1.2085228 -1.5956119 -0.919616 -1.9648752 -0.50984114 1.9155536 -0.37579972 0.6936829 0.16554491 1.4036597 1.7991296 1.3806995 -0.44589534 -3.0015588 -1.5774405 2.2740839 -3.6170855 3.8007736 1.8742238 -1.5175025 2.0327687 2.7857852 1.2429464 -2.1002915 1.3372021 3.8239045 1.3067697 0.96276754 1.2673123 2.639309 2.5066733 0.02431167 -0.9768117 -0.1755789 2.5092807 3.5697367 -2.1859941 -1.3724682 1.332763 -1.5967298 -0.34590977 1.7128317 -2.031606 -4.7771397 0.6079309 -0.68681544 -0.29007253 3.849032 1.4945 2.1903448 -1.5122333 -3.076147 0.7488204 -1.5680078 -1.9878678 1.5300092 -1.4605347 5.1200175 1.9710246 -3.8813014 -0.9110502 0.17452571 1.8862679 2.6089625 0.31883374 0.38969505 -0.74678373 1.8068835 1.439664 -0.6018163 0.92129344 0.9796171 0.49049097 -3.5238698 -0.98207366 1.9989622 0.04934387 -3.0420063 1.2811586 1.0941664 0.77055806 2.286026 0.9671915 0.61936533 0.21192053 -1.2062368 0.70650715 3.6294327 1.4880103 0.71192366 0.68483686 -2.3480322 -2.6868005 -0.025521874 3.5773444 -0.15939611 0.3070978 1.5267172 -1.5990019 1.2563454 1.1283977 0.5487451 1.5700587 1.0223408 -2.5702825 1.9133706 -0.33123165 -2.0997415 -1.1930549 0.5389366 -1.8853004 0.4230786 -1.8925806 -2.364464 1.5268674 -2.4297056 -1.5821421 -0.19615945 0.5925606 -0.64287776 -0.16750818 1.6404313 1.704329 0.85772157 -1.330723 -0.48511186 0.24185233 2.4995413 -0.50436854 -1.7089738 -2.698945 -1.381418 -1.3492819 -3.1517556 1.1487135 -0.10628745 -2.6396558 0.2442177 -0.052374694 -3.2604086 -2.4327464 3.6092944 1.6866379 -1.9254289 1.2149669 0.5756797 0.8428822 3.016565 -1.5865122 -0.8673285 -1.5518426 -0.9458704 -2.0886803 -1.3725252 0.6229053 -2.3788123 -0.5444528 1.1543673 -1.9282357 1.1047441 0.29869506 0.048283905 0.22304624 0.22088319 1.1451393 2.614932 0.1743615 -0.07465325 0.583191 -0.46343547 -0.5783274 -3.5558498 -0.44396657 0.86038196 1.8396245 2.4181726 -1.5448148 -1.7377002 0.8212164 2.6760406 0.45926416 0.91423 -0.97990733 4.102754 -0.5745832 -0.44193554 -3.484555 2.4743798 -1.5749142 0.42474076 3.2869322	(S)-5-oxo-2,5-dihydro-2-furylacetic acid is the (S)-enantiomer of 5-oxo-2,5-dihydro-2-furylacetic acid. It is a conjugate acid of a (S)-5-oxo-2,5-dihydro-2-furylacetate. It is an enantiomer of a (R)-5-oxo-2,5-dihydro-2-furylacetic acid.
91856135	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076037 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.056218 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.106868 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.6275063 11.929899 0.50187653 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.723725 1.2086354 -8.1484165 -18.997438 14.477345 -2.034885 2.149269 -8.80338 -8.832501 -6.0497723 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675827 2.2456665 -0.8849635 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127227 12.198043 5.784292 0.05041632 3.8765008 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763754 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465324 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275759 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.14635 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915823 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.68873054 -0.170643 10.499933 2.9981654 -2.3677132 -10.28207 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.3952419 -8.576841 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.2984996 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->4)]-D-Manp is a mannotriose that is D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding alpha-D-mannopyranose derivative. It derives from an alpha-D-Manp-(1->2)-D-Manp.
10102192	3.038613 14.467562 2.9413698 -2.0234733 -3.9070961 -31.093237 -3.146373 -2.7873693 19.149342 14.123753 4.741064 -10.081338 -16.417093 22.64739 9.544921 -1.3185462 19.09499 -13.672211 -43.439762 19.81854 -12.117002 -27.700266 -22.984943 -5.9327564 -23.297327 5.1952114 2.5303683 23.333757 3.6433833 -12.421355 5.081433 0.9011115 2.6390207 16.562197 37.524097 -3.6016006 -7.672214 17.617098 -2.0533223 -3.6620045 -20.12013 8.402369 6.8021016 -0.48029584 -4.116959 -3.9091065 0.7970556 6.7044964 -1.4384464 34.55355 14.415357 -11.932435 19.554682 -2.0737176 24.51314 7.3389034 -7.7073565 18.609972 -8.505943 -2.028643 12.049229 -14.817823 -2.6128585 21.114403 -12.592615 -3.5606725 7.293726 10.50767 3.1616435 -16.96173 -5.530971 9.943523 -18.590578 6.9723105 5.912906 -13.407396 -26.237843 24.857508 1.6799077 6.4031143 -17.323355 -9.424627 -6.3471484 11.374606 8.689212 -10.145927 16.903126 -3.7978928 20.076149 -10.09685 2.6531594 -2.4709766 -3.0686495 5.0840783 -5.850585 -2.6542354 8.845642 4.958595 -0.3311595 -9.710219 14.983784 -11.643035 -25.473711 0.36778492 20.439678 13.347666 -7.8999033 -7.26007 -4.50345 13.313164 -17.11581 11.747471 12.419025 -4.7562594 27.28774 -20.700827 -6.388396 7.526452 20.750896 16.756773 15.256618 8.362034 -17.034832 -6.8931227 15.6286955 -40.0636 32.487732 13.138481 -23.693182 18.525352 1.5532902 6.202144 -26.011871 25.792213 37.281334 8.866347 13.168409 -0.4474898 25.76852 26.835693 -16.457218 0.6602256 5.6978226 9.187295 28.15157 -12.340619 -16.885202 27.330141 -24.158047 3.9791853 7.778998 5.3262434 -18.451822 7.1096005 4.6646066 5.3073897 29.650414 17.436142 31.96375 -11.196578 -32.991123 3.8402858 -16.152939 -4.2077546 -4.3276052 -4.271844 46.6705 14.5699005 -20.324532 -3.139616 10.905699 20.711815 10.26337 -0.7102237 -8.144735 -1.3683352 14.737324 23.945604 -4.6996164 2.096255 -19.220066 9.242308 -21.046886 -0.5357616 6.096395 -7.27464 2.6250765 -13.927817 6.7694926 -0.20642292 15.320374 13.962351 6.935996 3.4876652 6.363872 12.148763 7.916979 0.41962588 5.4899487 8.501886 8.515664 2.2119389 12.530441 24.899023 13.953302 4.588376 -1.9856877 -0.7242424 0.27437255 15.733863 2.1896405 -5.884087 -16.711323 -13.815222 -5.8917375 14.691713 2.5829175 -3.799901 3.4775026 -8.349147 1.4006562 -9.025477 -2.4273946 12.329141 -3.751306 -19.47063 -19.077084 3.2082326 8.147502 11.972625 0.52874756 1.5751889 10.128766 2.85088 -2.546834 5.169729 18.743095 -0.24069434 -21.686905 -17.024416 -10.926113 -4.349409 -5.3330836 -0.0655618 6.4045854 3.7756412 1.2100207 -4.725392 -5.7729697 -10.155764 7.2945094 4.67526 -11.071013 11.037956 11.610183 19.33174 5.223463 -25.207123 -8.995172 8.023922 -18.764614 -4.511327 -2.1272707 -2.018721 -4.0326614 -8.464198 10.361266 2.9775386 18.688154 -1.7137761 -2.0432436 -2.7638109 -2.259783 5.1499324 28.183784 17.90427 -3.171976 -11.078117 6.7759533 2.3309321 -8.613314 -8.179996 2.697884 2.1831203 10.5799265 -19.58851 -21.481224 -9.590325 26.600916 9.494275 5.131827 -9.693279 34.92358 -1.5959384 2.1556828 -29.062954 -1.115261 -8.624036 10.846938 9.177503	16,23-epoxy-5beta-cholestane triglycoside is a sterol 3-beta-D-glucoside that is 16,23-epoxycholest-24-ene-3,22-diol substituted by a 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage (the 3beta,5beta,16beta,22R,23S stereoisomer). Isolated from bulbs of Ornithogalum saundersiae, it exhibits inhibitory activity on proliferation of human peripheral blood lymphocytes. It has a role as a metabolite and an antineoplastic agent. It is a cholestanoid, a cyclic ether, a sterol 3-beta-D-glucoside, a trisaccharide derivative and a 22-hydroxy steroid.
135410029	-0.023889735 2.681943 -1.9680759 -0.7191716 1.7940274 -1.5189289 -4.248566 0.46194026 -4.89127 3.4574783 3.518856 -2.7077653 1.1728102 4.5956163 3.0896628 -2.2869334 1.4617635 -0.17658453 -4.2277684 2.1470692 -0.44916445 0.64664936 -0.7946391 -1.7735147 -0.5266796 0.17482284 -1.5659162 2.1644924 -1.180965 -4.148346 -1.9713092 0.055502504 1.2621905 0.36268705 0.93220466 1.4941443 0.59366107 1.2489896 0.87601286 -0.3521943 -1.4545572 0.7090837 -0.03572023 1.1230576 -1.6235899 -0.026298419 3.671268 -3.4768333 -1.2203542 -2.1881738 2.9827602 -0.76165205 2.2281032 0.8854535 -0.21606211 -0.072710454 -3.9632208 -1.2834514 -2.3647585 -0.1452283 2.3021183 -1.0728132 -0.57321304 0.83372295 -0.8462182 2.3098245 -2.0859873 -1.1059489 -2.8601062 0.45344722 1.1608714 1.1453339 -2.2390501 -0.47175756 -1.0696477 -0.66892123 -3.816849 1.5061324 2.2872088 2.95499 2.2004132 -1.7878642 -0.13140474 2.0904827 -2.4901307 -0.17255601 0.27067363 -2.077762 3.2543178 -0.3544843 -1.4349222 -2.9234076 0.8411265 0.025541805 0.2829569 0.38395327 -0.8015986 -0.6680901 -2.5691786 0.5990365 -0.26997343 -1.7569388 -1.8034494 -0.66553986 1.0136609 1.5128152 1.2392416 -1.3744247 1.7551993 1.7099917 -1.5866389 0.365784 -4.216823 -3.309233 2.2961335 -0.8317958 1.0523692 0.63175887 -0.0012002885 3.573295 2.4698963 -2.778275 -0.1447899 0.46031764 4.3990498 -5.1718917 3.261724 2.5743272 0.721005 1.7802466 1.4565393 -1.4714353 -2.4446743 0.7438104 2.3016312 0.7998532 -0.93717885 -4.652192 0.33498216 1.9606065 -1.4647033 1.8678601 3.400947 1.3614625 6.1502304 -2.0217936 -1.4782137 1.3906726 -3.4202359 0.16812986 4.2906785 -3.6887825 -5.176461 0.5096532 -0.6836553 -1.0034548 -0.9512576 -0.16379113 2.749292 -3.6400337 -0.008871548 1.2381364 -1.5235614 0.015357882 3.92196 0.11963643 5.1741734 1.908503 0.384265 -1.2740188 0.47770756 0.35163298 2.7703726 0.28531492 2.1839983 -0.2623674 3.141304 -0.59721786 -3.143139 -0.6833244 2.9565048 0.104119405 -2.9432397 -3.9987533 2.083516 -0.22552405 -5.782734 0.11787106 -1.3945969 -0.88773227 6.760486 -0.07503678 -0.04211104 -0.51160264 -2.595155 -0.1293597 1.8696198 -0.78414845 1.0515281 -0.36410826 2.0429475 -5.525669 1.0493288 0.78684115 1.3848325 0.43256795 0.09172605 -2.8759544 4.0427938 -0.2560974 -1.5471855 5.000256 2.4964092 0.93166816 2.793738 1.2055433 0.04301992 1.6591496 -0.37598234 -2.3358314 1.8097773 -3.5153039 -1.6249899 -2.7699313 -2.865414 0.88771224 2.1659338 -3.1396525 1.9212514 -1.1175084 1.3525395 2.4822328 2.4516299 -0.44412518 -1.0728016 -1.4031146 -3.2082922 -0.77452105 -1.3447515 -1.5454962 0.6589155 -5.6523356 -2.4018323 -0.2878009 -0.7880209 0.21255884 3.218588 -0.63014483 -1.8182335 2.7746754 -0.07600002 5.100013 3.5296578 0.07938687 -0.18785043 0.52616996 2.6281483 -2.10577 -1.7358162 -4.498276 -0.12631527 -2.099783 -4.6793394 -0.572683 -2.9666965 -0.30968058 -0.8778944 3.178761 0.8956521 2.0798938 -0.26005203 -1.3730396 2.8177218 6.1127353 1.9863101 -1.4284483 1.9712232 4.8162394 0.15382744 -0.8206005 -3.5212603 -2.4397087 -3.04362 2.4125981 2.1459396 -0.57682157 2.9048808 -0.56064343 1.1634 1.5581782 1.2992237 1.3873494 2.207397 -0.64267343 3.461212 -1.2380499 -0.21327041 2.9982653 2.5662937 0.58147854	Pralidoxime iodide is an organic iodide salt that has pralidoxime as the cation. It has a role as a cholinesterase reactivator and a cholinergic drug. It is a pyridinium salt and an organic iodide salt. It contains a pralidoxime.
656876	-1.2796365 2.986995 -1.7785302 -1.4284436 -0.3682275 -4.3020635 -2.2895312 2.5734987 -1.2533591 1.171285 3.8293502 -4.2253957 1.2966925 4.195149 2.6997013 -0.5888832 2.948858 0.60341084 -5.480503 3.0369093 -2.387788 -3.0173774 0.17480642 -4.289538 0.022215575 -1.0939491 0.7636175 4.283271 -1.9583162 -2.4047575 -0.40580454 -1.4335365 2.1174445 2.7689924 1.6795413 4.2080526 2.0320199 1.5267409 0.41179064 1.2613195 -1.6698735 0.99396014 0.57384765 -2.9017801 -0.6322727 0.41783756 4.1026344 -1.4325916 -0.67390484 2.5027688 3.9843066 0.12799105 1.03738 2.176674 -0.5113403 0.03858242 -3.5343034 -2.0543673 -0.74166775 -0.19665919 -0.9146235 -0.75310457 -0.56205887 1.3882467 -2.0642853 1.6077912 0.8844968 1.485081 0.12730385 0.15571517 2.2656565 0.8180145 -1.2301633 -0.06084217 -1.8360931 -1.6584064 -4.108577 3.6386468 4.404999 4.5930276 0.5876492 -3.012694 0.5292169 0.31318468 -0.067117855 -1.438568 -1.8484803 -0.78738624 3.325132 -1.5353502 -1.0091335 -2.267759 0.4676552 1.2372392 0.10894199 0.002037838 1.7996238 -1.1960974 -4.1161337 -0.33696482 0.14800027 -2.8210814 -3.6660957 -1.4650882 1.5518279 0.08836526 -0.9719966 -2.235898 1.4467627 -0.5546047 -1.7463732 -1.4437776 -2.347182 -1.3421851 2.4484665 -1.528423 1.5582333 1.3283219 1.0452838 3.8701518 1.7536609 -0.41144404 -2.3743098 -1.7679414 3.575204 -3.193799 3.4680054 2.9227068 -1.4506719 -0.096359596 1.8174411 1.0141461 -4.737723 0.06394608 3.449357 2.4484262 -0.9718619 -3.3310456 3.284291 4.046225 -0.64539075 -0.38209584 -1.1502879 1.930895 4.9299927 -4.717699 -1.5676854 1.3884767 -2.7546844 0.5519805 3.8314126 -2.1612298 -6.5660543 0.7816399 -0.01821953 0.8188562 3.158817 -0.10315202 0.90580946 -3.4308224 -2.0331576 0.5540284 -0.49075565 -1.0017605 3.8548772 -1.9679226 4.931192 2.2590146 -2.3088121 -2.2976143 -0.12547433 0.9625101 3.6892467 -1.0189589 0.7292454 -0.47050655 2.9435587 0.6513751 -1.808941 0.5503261 3.273904 -2.0561512 -4.7551546 -1.334767 1.6009635 -1.0207211 -3.6990888 0.3216372 -0.45241693 0.032228254 3.723031 -0.114189394 1.3711483 0.11722851 -3.0824401 -0.011911832 2.669611 -0.79245484 -0.2795051 -0.723148 -1.0430574 -3.4831858 0.67212266 2.2509232 -0.5001759 0.61410356 1.2475921 -1.4286715 4.1349225 1.9632903 -0.84153515 3.426605 1.3103979 -0.95448244 3.1473985 -1.0397971 -1.1289203 0.10935645 1.1662925 -2.4526627 0.38872117 -1.2985767 -4.920384 0.19693805 -3.3610673 0.32766032 1.7404317 -0.013485938 -0.12310898 -1.9458044 1.414543 5.131202 0.17457943 -1.2775233 -1.191879 -0.24787876 -1.3148037 -0.49737835 -0.72368306 -0.9063323 -0.30868512 -2.2503138 -1.4149178 0.45898032 0.47559232 -1.761542 0.7042844 1.1246833 -2.308094 1.5878825 2.21686 2.9502442 1.3758202 0.17528674 -2.0750556 -0.84542453 2.5052059 -3.1952076 1.2215639 -2.6981778 -0.408735 -3.3268676 -2.9872427 0.011483341 -4.444828 -0.0781528 1.6735152 0.5343096 1.2042421 1.6074712 1.294271 -0.7251736 0.873675 5.344275 3.515181 -1.4239945 1.9901129 3.0638845 0.49319765 -0.26912633 -5.0588174 -2.1348267 -1.8742065 3.0364347 2.6102822 -2.7747672 1.8558034 -0.40737393 2.5126424 0.89276373 1.2634472 -0.2669341 3.045761 -0.6608592 0.49431604 -2.1508472 1.2980517 -0.87544316 1.7323678 2.4512765	4-formylsalicylic acid is a hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 4 is substituted by a formyl group. It is a member of phenols, an aldehyde and a monohydroxybenzoic acid. It derives from a salicylic acid.
439530	-3.436413 8.539602 -0.65596414 -4.772669 4.1034336 -14.474543 -7.556305 6.361256 1.2888674 6.483628 8.616329 -13.680535 -2.478091 12.013281 6.947936 -2.97146 1.7941693 -3.6776788 -21.885437 8.962339 -10.125708 -8.03107 -10.330652 -7.549142 -5.1734962 1.5770884 -1.9472511 8.073824 0.1849598 -11.590225 5.285841 0.8351727 2.4848585 6.3007956 10.106658 2.368556 -0.6323765 9.283369 4.210184 -1.8060231 -6.6392956 2.7405326 -0.8203664 -4.14428 -5.9431915 -3.1556132 4.987147 -0.8067051 0.080556765 9.7618475 10.065137 -3.5399532 6.892831 5.3813906 6.694329 -2.097664 -0.9813473 -2.5270824 -6.051705 -4.940409 -2.7361681 -3.8975947 3.958347 5.6535053 -6.89567 1.2265148 2.218742 0.21373346 -1.4521418 2.0368032 -1.3244933 1.8985752 -8.853435 2.4322944 -3.9720685 -0.14912885 -8.958057 8.338587 5.418252 7.4751034 -4.5856605 -5.583546 0.5350991 4.8158484 3.2589645 -0.39061558 7.9070005 1.2966019 8.910403 -6.328769 -2.7199564 -4.3139777 0.68038815 -0.10838367 -0.6417412 -0.21997276 2.865204 0.9085376 -2.8328986 -1.4050751 1.0696524 -1.9623966 -8.819413 -0.8973069 6.1991806 0.72443664 2.6775956 -3.2470577 0.5271764 7.996383 -8.834098 -2.1939101 -6.9789424 -5.414777 11.481243 -4.573031 3.2502904 5.895225 7.971406 8.10203 8.81494 -1.4883537 -13.174806 0.20597728 11.95877 -13.411602 17.040071 9.4671955 -2.7200267 6.7502947 8.128176 3.0049763 -14.062875 11.842889 16.51924 3.5767677 0.39234895 -5.333477 12.626622 8.915745 -2.5534177 -1.4650149 3.8499644 6.9326916 16.643393 -10.078248 -3.4734783 11.617779 -14.334738 2.2904506 12.0534525 -3.4541407 -17.081253 4.184625 -3.2315218 -0.1853987 11.731613 6.5912127 11.407521 -8.886079 -7.0069284 -1.4074284 -12.261546 -4.573417 6.530721 -8.865074 23.22435 8.811332 -4.73636 -1.0311475 2.7488136 0.7125026 10.786981 -3.2968462 3.893769 -5.0747437 9.63269 2.401109 -5.673857 -1.5743294 3.1528528 -0.44809705 -4.943424 -3.5055456 9.450997 -2.8945432 -5.547085 -0.118389286 -1.337784 -2.5100508 13.462072 -0.77829516 0.5459721 -2.1047242 -3.827613 0.8080846 -1.7101142 -3.1569057 0.8161453 -0.24995798 3.3573272 -8.474994 4.22034 6.405571 3.1861634 1.76032 2.2145462 -3.884031 7.334333 6.221235 1.0549117 6.5379496 2.760312 6.156262 2.2967558 9.840978 -0.86382014 7.5555167 1.1334329 -3.9599144 0.7982482 -14.207972 -7.533232 1.8904827 -9.208199 -4.4892626 1.3640959 -3.6248877 1.4519235 -2.5564759 -0.32428434 9.528965 -1.163925 -3.613531 -1.1577696 3.6391845 3.0699246 -0.77138007 -1.8431996 -3.0853388 0.9543108 -5.3721604 -3.5732489 -1.612359 2.1680777 -0.9555372 2.8567774 -3.6404192 -5.6385508 -1.0790564 5.896951 6.710162 4.831211 1.8157581 -2.1003597 5.1402435 2.6936011 -12.959592 -2.2627292 -4.7694974 -3.7997704 -4.8829117 -3.066415 4.295712 -2.7509723 -1.3252083 2.0025616 4.5686293 4.228814 3.7099226 0.33561337 0.45227176 4.111776 5.262776 17.823662 -2.8180203 2.9797914 1.0269643 1.6349468 0.8143413 -5.717335 -7.483204 -2.5510283 6.1453753 6.870926 -7.3257 2.6157246 -4.0770264 6.608808 -2.443047 6.8570147 -0.51875246 11.978676 -5.2425556 2.035082 -10.720097 0.56864387 3.135893 2.6190863 4.8402042	Puromycin is an aminonucleoside antibiotic, derived from the Streptomyces alboniger bacterium, that causes premature chain termination during translation taking place in the ribosome. It has a role as a nucleoside antibiotic, an antiinfective agent, an antineoplastic agent, a protein synthesis inhibitor, an antimicrobial agent, an EC 3.4.11.14 (cytosol alanyl aminopeptidase) inhibitor and an EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor. It is a conjugate base of a puromycin(1+).
56969449	-4.3302526 4.919391 3.1493537 -1.3467541 0.22270162 -17.707182 2.575403 -0.5343431 10.144278 5.0509367 0.5163367 -4.4139023 -7.518209 2.7642646 3.945391 -2.4074433 4.691696 -9.178968 -19.858341 9.669315 -5.156581 -15.044542 -10.742023 -5.063955 -6.437245 1.3485506 3.979527 5.7277846 1.1496335 -6.617394 2.6721933 -2.6349945 2.9247398 8.306723 13.634419 1.7212844 -5.105409 9.232049 3.3739693 1.0595087 -8.652175 4.7787943 -1.0342319 1.0097338 -3.5269434 -0.19083077 -0.5786742 7.147101 -1.5663899 19.089834 7.144746 -2.8119454 9.748104 2.904954 14.1861515 -0.58089685 -3.0627904 9.929359 -2.8913121 -2.9763758 5.2954144 -6.298877 2.771659 4.3748927 -6.9329796 1.3672314 5.560987 3.2720277 -0.5855756 -5.9282837 1.4714191 4.3376656 -11.733439 2.7231886 -1.0762532 -6.2655973 -16.314526 8.685466 0.36996195 1.9157407 -10.247926 -7.2239265 -6.171129 3.3291783 5.9559727 -3.3183284 7.9819837 2.490106 8.3550825 -2.1246195 -1.7119046 0.8552694 0.014808163 5.773448 -2.5148997 -3.1762013 8.708554 2.2748842 -0.66923517 -3.3821044 9.271922 -0.72381735 -13.05582 -1.1145432 7.3962564 2.4180725 -3.0849144 1.1906075 1.6963961 6.1512356 -7.7977324 4.853249 1.8097115 -1.4049754 12.756934 -9.133755 -3.1310892 6.244519 8.615721 8.096646 7.485966 2.9512336 -9.36169 -3.5891867 7.4497166 -16.368689 15.821712 8.296895 -10.661815 8.37929 0.7482387 6.055701 -13.495877 16.566538 18.387375 2.882508 3.4334555 -3.3089619 17.534191 12.611595 -6.574215 -0.79475033 2.965917 5.4893227 20.093954 -9.147262 -6.7232933 15.540552 -11.714752 1.1873177 6.5641 3.5770507 -9.853014 4.902051 1.4287064 3.3106432 16.967743 9.268444 19.098225 -4.281631 -17.97163 0.28585184 -9.350451 -1.4896231 5.4961424 -3.0425162 24.112387 8.019985 -11.809714 0.41817862 7.1599283 10.518368 8.362547 -1.00543 -3.1164181 -0.67112315 14.408906 14.0589285 -3.7201083 -3.0881982 -8.675836 1.6241035 -9.0053005 1.1631894 0.928008 -2.6921182 1.343601 -6.5368366 3.673002 -0.07338942 7.282278 4.6504593 3.0269878 5.326449 0.6215298 6.4226522 2.5456982 1.5643167 2.452916 2.2712862 -0.47082323 -2.3169854 4.6534038 12.312786 3.638443 -0.9649142 -0.12975755 0.62351745 0.07905778 6.5445294 1.8329922 -2.1968684 -5.5097322 -2.8051684 -3.9425373 8.197611 -3.2005975 -0.40028483 4.919003 -4.3098416 -1.2983154 1.6106297 -2.7656498 9.348534 -4.434404 -7.6007304 -8.285657 4.257291 2.2894816 5.8572793 -0.8330159 2.0622287 0.5626134 0.75717306 -1.6583955 1.8140556 7.964775 -1.0847296 -12.808554 -5.693943 -1.8668483 0.24321531 -0.25755033 -3.572997 6.99037 1.6737343 1.9168664 -5.8396072 -3.3745105 -1.4571342 3.973185 3.446554 -5.3188143 5.261601 4.5597677 6.56622 0.9454953 -12.495792 -5.0453606 2.876726 -5.0958066 -6.7363033 1.6503634 -1.7482455 1.4770646 -3.0788798 6.132711 6.4423423 10.553467 -3.1078832 1.0527058 0.23906723 2.2504826 2.1759374 13.155512 12.069633 -2.3361025 -5.8275046 7.0811357 6.658224 -1.592915 -0.84872264 3.4923236 0.7381607 9.177007 -8.595874 -4.598105 -2.2251246 11.052767 3.1051269 7.3516445 -6.7420783 16.012218 -2.2234583 3.4464445 -15.686455 -2.6514435 -2.587184 8.348755 4.1470056	D-GlcpNAc-(1->4)-D-GlcpNAc is an amino disaccharide consisting of two 2-acetamido-2-deoxy-D-glucopyranose residues joined by a (1->4) glycosidic bond. The stereochemistry at the anomeric centre of each D-GlcpNAc moiety is not stated. It is a partially-defined glycan, an amino disaccharide and a member of acetamides.
70699023	7.233558 12.8422365 3.6307545 -12.342078 5.3309765 -11.68701 -6.4463096 11.353706 -10.183986 7.6073866 13.414326 -13.591149 2.8472173 -3.1466987 -1.8379354 -7.4879813 0.36490965 9.537215 -21.219637 2.1813252 -11.014596 -9.2956505 -2.9292307 -21.492195 -7.7206306 12.455991 2.705749 15.768543 -10.9545 -11.111675 2.1506472 -7.5371475 -2.3526568 11.264135 15.950826 10.823733 -6.8667235 22.418737 -3.834112 9.980553 -3.4693205 -14.2861595 -2.4146125 -4.337241 -18.285236 1.5116273 -3.2119746 5.5228443 -1.6374321 9.467116 13.404636 6.912207 10.162598 9.769754 8.354642 -12.8329315 2.3993502 -1.2849793 -0.050541207 -9.54538 -2.494857 -17.37282 5.911224 21.995794 8.695313 1.5867553 1.0577617 -3.0582287 6.948632 -4.015606 1.7441683 -1.5362862 -11.662245 9.4652 -4.314034 2.7760198 -5.969668 11.514311 2.9419706 5.3063693 -12.556511 -2.762696 0.86437875 13.960566 2.5118504 -1.7490731 5.6914067 5.033597 22.969057 -10.039992 3.8886232 10.100868 9.869595 -2.389857 -1.386723 -0.22990753 3.721734 -1.5374707 9.159857 13.416132 11.350655 9.653313 -9.4325905 -1.8941286 -13.149086 7.3247895 2.8376029 2.6682127 7.080268 16.951605 -11.084519 6.04656 -15.999936 -3.6056867 4.3987627 -2.1571257 -6.277205 7.5570602 11.169934 17.05947 21.562832 5.9070024 -13.093728 1.0827615 9.459737 -27.716953 16.628458 20.263327 0.6712813 13.815721 20.550852 -10.228066 -8.43021 10.472863 15.045216 -6.6670327 7.9755974 3.9929001 25.302294 1.856392 -9.04936 1.4576606 2.3425982 10.159065 20.963614 -27.37749 -9.210675 22.701593 -17.527973 1.7972995 6.7861423 0.29643148 -13.209427 5.6754994 -9.006198 5.992302 10.691765 20.501528 26.789722 -3.0093336 -18.486624 4.9311495 -12.288276 -12.451334 15.4718 0.61439514 13.229353 16.185741 -9.210921 11.222042 6.972145 18.56511 -1.1285415 0.16961806 -5.7522326 -1.7516136 27.493525 10.241229 -19.334587 -22.217813 2.0841 2.9290855 -10.035441 1.0607697 14.306793 9.348081 -2.3142793 -1.2273214 8.78366 14.101467 6.587215 23.246492 -3.1850488 -3.7550313 -0.03084281 5.0760345 3.4842334 10.232993 8.083838 2.1442354 -10.825503 -2.633139 7.156041 6.5113053 4.6704955 -10.882658 0.59072727 -1.007949 2.2517147 1.6655928 -6.0103474 -1.1501365 9.058934 -14.843492 0.4411229 0.22647037 -10.066804 -3.0570917 15.65975 -5.584094 -6.5653048 10.187207 -8.496947 8.307647 -30.400879 2.2885392 -11.600525 -0.22638679 -9.995085 12.807591 0.25491023 4.9613695 -9.256781 -7.231109 1.8730302 -0.50114816 18.825514 -0.9860816 -8.765463 -1.6501391 -1.3132871 -4.6470327 6.4728684 -6.249149 8.437758 6.6883554 1.7534688 -5.1719584 -5.9166636 14.260532 11.143637 -0.10614538 0.49457306 4.036389 2.7808597 -6.1280894 10.984914 -14.061917 -12.389507 -7.695549 4.9709263 -10.488077 -2.7351427 -8.519578 12.165884 -0.5515037 5.875463 -8.8693495 14.062245 -6.577577 -8.972366 -4.9459467 3.536235 0.07860525 4.3800235 21.294954 -6.7933807 -8.313828 12.1824465 -5.373836 -7.1927814 -1.6304173 -7.3031454 -2.0010061 17.236141 5.0509953 3.2210414 -1.4443719 12.119156 8.973281 15.054826 2.7100608 10.846716 -2.5127122 6.5311246 -11.48041 4.864772 2.4380593 7.5744543 9.191101	N-(heneicosanoyl)-[(4E,6E)-tetradecasphingadienine]-1-phosphoethanolamine is a ceramide phosphoethanolamine (35:2) in which the specified spingoid base and acyl group specified are (4E,6E)-tetradecasphingadienine and heneicosanoyl respectively. It derives from a henicosanoic acid.
134541	-5.4609838 7.244284 -11.644302 -2.8224523 2.2259429 -19.62444 -18.082241 6.083404 -10.69674 12.1926565 16.828203 -20.339563 -0.055321306 17.703442 14.431686 -4.6516767 6.4956374 -1.3246284 -28.582516 9.368616 -14.030485 -3.5518358 3.4178233 -10.938487 4.5017653 -5.2156076 -3.5052433 13.4790745 -11.6873045 -11.635785 -9.507806 -0.71251655 5.8715205 7.93569 -4.9843044 10.63199 -1.1040603 5.6953564 2.2866504 0.45004678 -5.922864 5.048061 -0.5761107 -3.8391855 -3.6242943 -3.1808712 22.12467 -13.307139 -8.198934 8.672459 13.640047 3.6348152 9.525489 9.492838 -3.2451544 1.2559574 -16.96215 -8.685226 -13.179328 -3.1815698 5.9366226 -0.11552741 -2.769994 -3.3067443 -6.9132624 6.77005 0.91214865 6.0907936 -5.6705165 8.25419 6.3899446 -2.4107738 -5.9655724 2.5229893 -6.702228 -8.148333 -11.632708 13.255298 21.894245 22.875595 7.4220023 -14.555988 -4.633932 4.358618 -7.393964 -2.2212267 -1.1322446 0.40059024 16.3269 -1.7148796 -0.5167429 -15.957557 -9.616662 2.205841 3.1983538 5.483011 9.6119175 -7.2559295 -14.431661 4.4058986 -11.642325 -5.066188 -15.513774 -1.9997902 12.361627 -2.262981 1.841248 -11.981296 7.1531415 1.41245 -19.981787 -1.3470384 -8.544183 -7.375457 17.070036 -4.6558146 10.166372 -0.12828796 -1.6807213 18.032907 8.222438 -8.041392 -13.679139 -9.573651 20.630846 -7.357705 9.315074 13.19018 1.9640392 6.907532 10.606744 -0.118345805 -10.824574 3.4686258 8.052555 0.80692625 -3.7122166 -20.647808 -0.372927 11.097021 -10.932367 -3.6598601 0.6200575 5.2437325 27.72218 -6.237055 -7.7187557 5.282455 -13.555763 -0.7418759 24.975765 -17.06079 -20.459232 -2.3110747 -4.406999 1.8518447 8.653001 -1.0744071 -0.5873529 -11.039304 0.6066234 -1.8358572 -11.81703 -0.94456875 17.63597 -8.204971 21.57312 6.4045196 -7.9069905 -11.876262 3.5392964 -1.0439633 16.327322 -2.6881452 8.69525 -2.317356 15.574326 1.1531972 -12.555171 -2.6817825 15.978138 4.315321 -10.73619 -8.298717 7.2226915 4.3624997 -16.044508 8.2364025 -1.0165386 -1.2129081 21.980112 -1.457532 3.5200408 -0.8689375 -18.417866 -6.2209096 9.743984 0.24203216 -5.017544 -8.588595 -0.6524845 -31.684925 7.7702928 7.5439467 5.5360017 6.7945623 1.6158601 -3.8779383 21.75718 9.280106 -12.121756 22.75975 3.110915 8.961851 12.153343 4.5812516 -3.0748417 8.673492 -5.6729946 -9.902526 0.09682441 -26.162827 -12.62385 -7.436802 -14.2585745 -1.4932681 20.82342 -7.9963927 8.091168 -9.015393 7.211674 25.19183 3.6154919 0.28314388 -8.6909275 2.5724561 -6.6218877 -1.298953 2.5472574 -4.220942 5.0475874 -18.645397 -7.372792 3.5860345 -4.6125607 -4.330586 16.201458 -3.4388473 -6.3505836 9.663055 -0.33002785 14.877725 12.633209 -0.98390365 -15.079856 1.6664958 5.5062094 -10.912932 5.9414577 -14.02345 3.1123857 -9.644719 -9.483333 11.159827 -16.757156 -3.8312492 -7.601987 8.452557 -0.08629156 15.324107 6.370685 -4.971036 2.2884536 28.526516 25.433592 -12.057718 11.749432 13.645884 6.4572053 -1.9019299 -17.628607 -23.551687 -12.366885 15.745141 17.417011 -13.48807 18.749943 -2.3165367 10.775956 0.77427256 7.693762 -1.1907223 17.442495 -6.599604 5.064186 -6.9268527 1.8280741 7.0130944 8.318981 7.0846224	Congo corinth is an organic sodium salt resulting from the formal condensation of Congo corinth (acid form) with two equivalents of sodium hydroxide. A histological dye used to stain frozen sections for rapid diagnosis and to demonstrate amuloid. It has a role as a fluorochrome and a histological dye. It contains a Congo corinth(2-).
780	-1.3930427 1.3640863 -0.86349523 -2.165368 0.5852186 -4.3274817 -1.2347668 2.2029831 -1.5315671 1.034474 2.2283268 -4.1460614 1.4450705 3.9963844 3.073848 -0.74364656 2.5096238 0.39735636 -5.8475 2.521981 -2.301146 -3.765071 0.46704715 -4.8065925 1.6632558 0.017855972 0.2718516 3.8374562 -1.901431 -1.9285159 -1.0887728 -1.3095598 2.6168694 2.4997225 -0.27388427 2.585219 0.47069684 2.2816067 -0.0653771 1.0783045 -2.4104476 0.8457132 1.2774123 -2.6905582 -1.5838078 -0.55172086 3.575135 -0.768714 -0.0891334 4.0895295 2.921401 0.90407765 1.9052529 2.7842298 -0.76067257 1.003403 -2.804139 -2.3191874 -1.1358391 -0.7722343 -1.4923589 -2.0031466 0.16078916 1.0171452 -1.2111387 -0.31402647 0.28239208 0.3809536 -0.89750916 2.3529947 1.9730227 1.1790394 -0.61184794 0.46301675 -1.0933645 -2.480237 -3.0605145 3.5748823 3.4597034 3.154979 0.9129923 -2.8831735 -0.40514013 0.001419127 0.5248603 -1.022973 -0.26527557 -0.021538794 4.0403543 -1.4734735 -0.3524547 -2.113184 0.029952481 0.8537508 0.8618531 0.78766465 0.40790612 0.12510552 -3.8824084 -0.6110176 0.2499956 -3.1543581 -4.681304 -2.1520102 2.0577314 0.40483627 -0.95172143 -1.8909005 1.237103 -0.29231912 -1.8942064 -1.5537674 -2.0657747 -1.0010483 2.5772684 -2.3094072 2.8147328 -0.13723473 0.3817 3.9027092 1.3153704 0.114966944 -3.1526241 -1.4381012 3.3146093 -3.0725756 1.8868692 3.5417004 -0.99426687 1.1076721 2.5073617 0.548627 -4.1617017 -0.24517995 4.5977445 2.4946938 -1.0205815 -1.3343315 4.475938 2.7305703 -1.9664516 -0.122149795 -0.84661293 2.817633 5.703706 -5.211384 -1.4280738 0.6226672 -3.8168364 1.4279813 4.3749943 -2.2455895 -7.302375 1.2329599 -1.8346615 1.7385595 4.1103168 1.3493742 1.2228453 -3.4847615 -2.9276838 -0.28460604 -0.96591574 -2.3935013 2.9326034 -2.2231717 6.721016 2.2637138 -1.331434 -1.5606853 -0.17192239 1.2571036 4.2475777 -0.45280367 1.1063441 -0.83534163 3.5410726 1.0835071 -2.6544878 0.4491355 4.089047 -1.7145318 -4.7550406 -0.8351636 3.2929688 -0.14362215 -3.4897215 0.7602799 -0.71582 1.7120886 4.2786613 0.5709281 0.6847319 -0.45232388 -3.8533995 0.3232595 2.4757445 -0.24365911 -0.43417457 -1.6900989 -0.8466331 -4.4977617 1.553839 1.8543664 -1.082757 -1.0704699 0.34371632 -0.79618996 3.2608254 1.9240191 -0.05184096 3.4154873 0.51413155 -1.0693774 2.9692564 -0.2530161 -2.8006716 0.552732 1.551289 -2.4105597 0.4724164 -1.9854933 -3.5439487 1.0853078 -4.5156136 -0.024570286 2.166523 0.22307192 -0.7429557 -1.9519538 2.1021647 3.8225183 0.037429575 -1.3151155 -1.8570697 0.32960635 -0.23961574 0.601905 -0.41796997 -1.3368542 0.70013463 -1.8203263 -2.0828586 0.39224398 1.1632037 -2.165261 0.97002697 -0.3678694 -1.5924027 1.0737871 1.9973525 3.1508434 -0.5950391 0.54215586 -1.9795845 -0.8094737 2.289207 -3.0255585 -0.4473444 -3.3191657 -0.057789564 -3.845809 -2.5019748 1.6427108 -3.8643823 -0.4805844 0.5980591 0.067715675 0.5284486 1.3983101 0.583094 -0.095130034 0.99621004 5.977428 4.188514 -1.1768832 0.8968699 1.9450532 -0.42997086 -0.7317164 -4.1939335 -2.8610315 -1.5809169 1.9820052 2.8779159 -2.8608446 2.4035518 -0.08815992 4.1236186 0.26405424 2.7233891 -0.25566956 3.3278158 -1.2644907 0.22217391 -2.7236125 2.008228 -1.2704594 2.72498 2.4027946	Homogentisic acid is a dihydroxyphenylacetic acid having the two hydroxy substituents at the 2- and 5-positions. It has a role as a human metabolite and a plant metabolite. It is a dihydroxyphenylacetic acid and a member of hydroquinones. It derives from a phenylacetic acid. It is a conjugate acid of a homogentisate.
22485761	2.200747 2.7083979 1.4200634 -5.513731 0.56770355 -4.8062797 -1.4139487 4.8682175 -4.2094097 2.7767189 4.113744 -7.3067994 0.8833329 -2.9555585 -2.395331 -3.5210664 -2.6704779 3.2817075 -6.5372505 -0.4497954 -5.941243 -4.573109 -0.60701644 -10.406588 -2.042423 6.0950427 1.2755529 5.4272904 -4.327738 -4.3534446 0.21224779 -4.956884 -0.61244524 4.2687035 4.8364744 4.3718286 -3.9244244 9.875182 -2.0924058 7.536911 -2.4706619 -7.2123404 -0.038560614 -1.197885 -7.0606575 0.43488783 -2.1265132 2.3269808 -1.1528808 5.05765 6.126826 2.893586 4.172846 4.869067 4.0209336 -4.7779145 2.2588809 -1.2812351 0.2706379 -1.6426429 -1.6698413 -7.922624 1.3027626 8.697642 4.5023756 1.1650504 0.07207935 -1.3399044 1.8616672 -1.6740674 0.3724842 -0.95897114 -3.9040604 3.706662 -2.6090708 0.049226202 -0.64464974 3.2305424 0.4914102 1.009472 -5.6227994 -2.4531233 0.2579062 4.4604297 1.9569174 -1.4394231 2.5766692 3.3591561 8.132331 -2.9909952 1.9444774 4.60279 2.9434915 -0.8816441 0.1872986 0.2688311 0.93229914 -0.5188813 2.5785773 5.55858 4.4811964 3.4850557 -4.1995463 -1.6216171 -6.279176 3.4474478 0.5139667 1.7804276 2.2526393 6.5104246 -3.723409 3.3323152 -5.523135 -0.63191676 1.924001 -1.2511578 -0.092427135 2.6015291 5.34222 7.0183034 8.909446 2.6850603 -6.0216317 -1.1109365 2.072922 -9.691782 5.2878885 8.710803 1.0456123 3.2956662 9.312562 -4.604503 -3.8135877 3.207275 5.3182893 -1.2323914 3.4880176 1.6054267 10.634593 -1.5442188 -5.0494976 0.9278098 0.27089015 4.87373 8.6745825 -10.991628 -3.1576874 7.2305913 -4.5874 1.4425772 1.7315415 0.10005298 -5.6526246 1.6820511 -3.1076005 2.3841188 5.539994 7.08738 9.680765 0.39691192 -7.4173975 2.23693 -3.8761938 -6.2974634 5.427568 -0.23281989 4.9003215 6.3183303 -3.8815227 5.4324265 2.4459133 7.7386236 -1.2051437 0.5984848 -1.7202517 -1.0869666 10.221452 4.853698 -8.999921 -11.501331 2.223177 0.9963341 -4.4696727 1.6591066 5.3562555 2.6692317 -2.3391116 0.71636236 4.6143475 7.4053392 2.6231349 10.272121 -2.4004598 -0.7115458 -1.5235983 1.418875 0.55110776 5.2931943 3.2624967 0.27309147 -5.6125326 -0.49946168 2.7788846 2.9949753 1.0983163 -5.918264 1.0237143 0.68655807 0.9442102 1.4195668 -2.684062 -1.358681 3.4906697 -5.8968077 0.7839867 -0.58491194 -6.6988616 -1.9396416 5.8535795 -2.7837977 -2.5541916 4.215416 -3.9750586 3.6283853 -13.944922 0.99486804 -3.4771762 0.203288 -5.6167564 5.8461623 -0.2631963 2.2158134 -4.323602 -3.2272835 1.461392 -0.4535905 8.120053 -0.12144756 -2.820349 1.1213495 -0.144497 -2.2463775 2.2821865 -1.7511847 3.5869217 2.0251963 1.8123071 -1.3551116 -3.6037097 5.0252686 4.885711 -0.05962649 -1.366528 3.1140382 0.018827736 -2.1675873 4.697108 -6.0698214 -4.268169 -2.7873323 1.5235616 -4.283502 -0.35781613 -3.3197696 3.58159 0.7829943 0.7921063 -4.734996 6.7008443 -2.7014332 -3.184361 -2.859323 1.2625422 2.9298286 1.7044232 7.0592012 -2.1126835 -3.1404474 4.369525 -3.4281464 -4.32399 -1.3522993 -3.120016 -1.6572082 7.3628516 2.537238 1.1168352 -0.4819979 4.7848425 4.042481 7.6441793 2.2212818 5.0077624 -1.4068065 1.6012739 -6.539211 3.4290087 -0.59870726 4.390591 3.7022324	2-hydroxyhexadecanoate is a hydroxy fatty acid anion that is the conjugate base of 2-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a 2-hydroxy fatty acid anion 16:0 and a long-chain fatty acid anion. It derives from a hexadecanoate. It is a conjugate base of a 2-hydroxyhexadecanoic acid.
91666440	10.1608515 26.715279 5.591413 -9.6799965 5.244198 -27.609434 -8.272285 15.003768 -3.687069 19.55553 26.680422 -17.572903 4.3978996 11.176938 8.339211 -10.584083 13.136489 4.530628 -41.989544 16.66037 -18.17109 -18.05071 -17.977697 -21.68564 -20.746899 9.813921 6.7040606 26.44076 -10.633556 -17.903557 -0.22853717 -3.4650345 -0.439159 17.624956 30.949656 13.73331 4.7224 23.690834 1.4203086 6.242823 -9.237803 -6.4980955 -6.6878858 -8.179545 -23.684692 3.6874323 7.588666 0.73868996 -4.793057 10.948456 26.294968 5.0639873 16.914104 15.371309 18.365498 -9.432706 0.010488026 0.43237397 -6.843237 -16.778534 5.1981816 -18.444616 9.2455635 25.515446 -2.6782892 0.38241795 7.2751164 1.5986347 9.200908 -6.050068 5.458658 4.54709 -23.781898 9.4443655 -1.0205033 6.4622874 -20.50969 16.751225 9.060465 8.877368 -10.487891 -7.1199584 1.9607226 19.088097 3.3683338 -3.2023284 9.146499 4.340313 23.846428 -17.08667 -1.8617456 0.29533848 14.641895 0.9859209 -8.597609 -1.2086505 12.805564 -2.0418932 6.4578424 6.0760655 13.330885 9.315372 -15.754518 -2.3642917 -6.730492 2.9142606 0.93303066 1.2371033 11.35388 26.46195 -20.708578 -3.702127 -20.744566 -7.775591 11.859681 -0.690502 -10.908997 9.230698 18.399595 20.362047 28.321321 -1.9455407 -18.906363 0.923021 19.710155 -36.56056 35.191486 24.624685 -8.533383 29.239098 20.035347 -5.2062874 -20.90323 21.245445 32.811195 -4.0543785 10.433987 -0.36093444 34.196648 20.732918 -2.6025503 -5.1751585 7.9979444 19.097261 33.038876 -33.650208 -10.246032 33.275566 -28.967915 1.9273595 14.214649 -1.6323526 -30.527987 6.0321894 -8.386778 5.9430833 17.073055 26.53515 34.25567 -14.390645 -21.7977 6.9901342 -21.799208 -12.4941845 16.746447 -9.255258 30.37088 20.722485 -17.188368 1.5726125 5.5933084 17.662464 11.532542 -2.794022 1.2049024 -2.6918294 32.892822 10.111192 -6.536698 -5.657667 2.1102974 -0.12872213 -10.299784 -2.9316394 20.630949 3.3578587 -5.4273396 -6.738103 5.225399 2.654898 16.526197 19.215347 5.390174 -6.994562 -0.75679195 13.746911 8.912645 -1.1487461 2.8448853 0.8753211 -5.583682 -8.17082 13.23991 13.582948 5.974294 -0.5511691 3.2591317 -9.463062 14.415057 9.56493 1.5487684 7.668484 7.719008 -3.7381406 5.455518 8.271995 -2.6758823 1.6492221 16.601671 -5.092408 -6.989958 0.41477662 -12.850522 10.117911 -27.971453 -4.8606844 -13.169722 -0.99325734 -1.3276087 2.0091665 4.800755 13.793931 -5.9832416 -9.037039 1.320375 1.2706623 23.766947 -7.322363 -10.332787 -12.110345 2.7454853 -1.032532 -0.11607817 -7.38288 10.277446 3.3437748 -1.4629222 -8.004946 -7.049814 9.548722 20.88944 9.728132 4.861697 1.8083582 1.4387767 2.8037064 12.372773 -21.196682 -13.622137 -8.023283 1.0256286 -13.085186 -8.582227 -6.26817 7.444598 -1.796895 16.423082 -0.2905541 15.894539 -7.5921803 -4.511257 4.136499 11.88761 -0.7825413 18.591993 16.333523 -3.7350786 -9.678484 7.0493107 -2.1751497 -4.7175064 0.41176346 -12.188944 3.6781306 17.418465 -2.290628 1.6642917 -10.324007 14.288394 1.6972197 16.828697 -2.8922439 17.556854 -5.807677 6.1953435 -16.121302 -1.0300167 10.033985 6.9022193 7.984826	(3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,5Z,8Z,11Z,14Z)-icosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-).
91825654	2.857054 7.8100753 -0.9241201 -4.6931667 -0.68960565 -9.899301 -7.9017487 5.671591 5.1809235 9.874572 9.146978 -12.42203 -3.2237985 16.541845 7.794225 -4.070697 10.618594 -4.122321 -21.316208 5.965008 -7.741932 -14.4281645 -15.726629 -4.2589903 -11.141068 3.4706988 -1.8575504 16.259169 -0.39766324 -13.35637 2.9726028 2.1529026 1.4999032 6.432498 17.755081 0.25111407 -0.20009455 8.2316065 -0.088705465 -3.8751554 -7.9320097 1.4505831 9.436087 -3.558646 -7.3009515 -0.11149441 3.852817 0.22830626 0.015181646 8.386231 10.788372 -7.592173 9.757253 3.546665 7.007433 4.2440753 -2.2690399 2.7087436 -3.9964578 -4.7084317 7.2037935 -8.514425 0.5713083 11.625409 -7.807676 -0.8026875 1.8707302 3.1017778 1.1324931 -2.4509225 -2.374801 2.5064328 -12.692142 -0.5520896 0.40280786 -2.2715368 -7.422297 13.146066 4.5516467 5.4725885 -5.576548 -4.278624 0.41446352 10.096312 2.3297963 -2.3314757 8.045075 -4.077083 13.4472885 -7.744127 -0.5015795 -2.749149 2.16056 0.08428946 -0.74999475 2.5415666 3.6881871 3.0124183 -4.665648 -3.0353997 2.8373506 -7.777918 -11.040413 0.8866403 5.8716908 4.856085 -0.37131336 -5.155823 0.058214474 11.172665 -9.838804 5.133316 -2.5705364 -4.4170694 10.985904 -6.7583137 -0.54800504 0.4213552 12.176904 14.684797 10.5762 0.65200317 -8.81688 1.0730901 10.049287 -18.972757 18.842062 6.3199434 -4.379189 12.432505 5.0237255 1.4275312 -15.14055 10.102816 20.68936 5.686653 4.1954045 -0.06032505 18.360378 15.23558 -5.501691 1.1479161 4.8923607 7.7534523 12.558847 -14.151146 -10.121978 13.7588215 -15.133698 1.6656414 4.0635843 -2.3292542 -17.838974 4.179211 0.80478096 -0.40856797 12.446147 11.563766 16.193151 -9.703764 -8.299945 1.8235515 -11.490247 -6.7267103 -3.0071545 -5.6085114 21.108858 8.034234 -6.936477 -1.7461679 4.644801 5.4274464 5.5557117 -1.645551 -1.0338414 -3.4621904 3.1185942 5.3820353 -1.0271485 0.99943805 -3.8332283 2.2034938 -7.1461973 -5.2658944 10.024153 -2.807129 -7.3082175 0.5951065 -0.27133295 -1.4516394 14.25098 6.5466766 2.6382065 -2.9372654 1.2066512 1.939763 2.708814 -4.3850694 2.9881089 2.903623 5.558538 -3.5739863 8.364485 12.817388 1.8251685 3.8743987 4.5626755 -6.38213 5.5072546 7.4125705 1.2384545 4.5173426 -3.4925885 -1.9173435 2.568222 5.750493 2.2947106 3.0231056 2.192875 -1.5080212 5.196757 -10.94978 -7.137545 1.9200716 -5.9047804 -8.464141 -4.8440003 -1.7758992 5.4655085 1.5302646 -2.0201778 3.8297098 3.2437491 -4.545313 1.0684454 2.2258584 8.307279 -0.84109104 -3.51244 -9.930142 -3.451074 -4.5736094 -8.121178 0.4404012 -0.9825683 0.64883405 2.5081158 0.49013942 -5.65133 -4.560657 5.535851 5.639082 2.5760212 1.7278497 3.1273685 9.072588 3.9627192 -12.659862 -3.6317182 -4.3896284 -9.516322 -3.2039616 -6.7356167 2.5891373 -2.5035436 -3.0176716 4.828022 2.1273842 5.816184 -1.0365661 -0.49577048 1.7231612 2.1784432 7.4720583 12.236104 1.0309508 0.7682202 -0.035652816 -0.2381655 -1.7031456 -7.4957337 -2.8975942 -2.020583 0.42136687 5.572129 -9.636357 -9.073287 -3.617785 10.416639 3.739144 7.397993 0.5455091 16.213669 1.0479136 -0.77941024 -15.113239 0.98470277 0.37180245 1.9056712 5.2742867	1-tuberculosinyladenosine(1+) is an organic cation that is adenosine alkylated at position N1 by a tuberculosinyl group. It has a role as a bacterial metabolite. It derives from an adenosine and a tuberculosinol.
49770533	6.4523168 6.822795 -3.1116629 -5.007594 -11.402821 -4.766471 -7.607927 0.9574176 2.7378585 11.018764 9.801312 -7.9620557 1.5934289 17.316244 2.8410215 -2.9920304 15.91301 -2.471355 -13.964983 5.520097 -7.028299 -11.506078 -8.789821 -3.5853395 -11.74537 0.23955053 1.6279463 22.431242 -2.810255 -8.739016 2.765179 -1.1883209 -1.1683266 10.546793 13.112216 2.3466768 2.033211 6.0113516 -5.787763 1.470647 -4.453118 4.399505 14.017807 -8.89671 -4.0760117 -7.507333 4.7349057 -2.9003747 -1.8385551 7.5345135 10.387398 -5.2781515 6.9487066 2.8787446 3.3591747 10.022356 1.7354021 3.246384 -1.3729892 -1.7118869 7.2512846 -10.8543825 -3.3059413 15.054524 -3.262368 -2.23029 6.415477 4.5387073 5.3959036 -0.86985826 -3.7985363 4.1259356 -9.207249 -0.21196036 4.685267 -4.092983 -4.6621056 14.666259 8.024922 8.506287 -5.1041675 -2.1536756 1.4178929 10.462087 5.187436 -8.002868 4.9129615 -4.128068 20.459343 -7.7119265 1.5784072 -2.4671562 -1.4740837 2.9507747 -1.6605724 8.763737 3.5935707 4.6711125 -3.1795893 -0.9112681 2.1112766 -12.767872 -8.672287 -0.5735991 2.15294 5.2994866 -7.7429795 -8.60293 -2.3239772 10.42502 -9.799102 1.13354 -2.938488 -3.8978488 6.9890375 -2.8443213 -1.0789567 -1.8496276 6.262052 11.381773 3.891385 2.943019 -3.5555313 -3.4749477 7.009595 -17.249813 13.193086 6.4816823 -2.2804682 14.926736 7.734762 0.06853221 -15.09828 3.9537368 14.037149 4.585687 4.5357013 8.589441 15.627811 11.179327 -10.649524 -1.2111067 -1.9467453 7.201045 5.500906 -16.943195 -8.841589 7.2038326 -8.372408 0.52568495 -4.330239 -5.5884624 -15.597469 7.523229 3.8037777 -2.727978 6.104968 8.903411 10.2305975 -6.870558 -7.3571076 3.6975656 -8.764115 -9.349858 -10.107397 -0.7903447 12.730673 7.249132 -8.782189 -2.2527997 3.383098 9.242596 1.1974968 3.348331 -3.3737059 -5.891425 4.104124 13.5440235 -5.1319814 1.181174 1.2301823 3.92954 -9.594202 -0.078986704 6.322843 0.043539494 -7.174368 7.187227 1.8317053 4.461773 7.193776 9.210931 6.765316 -6.863807 5.4545875 0.8247214 10.304371 -1.7289317 3.6434422 5.041864 0.66204685 -1.5266584 6.959631 12.123071 0.7359403 5.3970494 4.8708587 -2.896951 4.3729753 7.338899 2.3764157 -0.17042008 -5.198984 -7.913849 2.8762171 3.5423453 -0.7799544 -1.6602871 3.902755 5.4221163 6.4787602 -6.8986826 -7.7951293 3.452166 -6.1047883 -8.317597 -0.40043062 3.2553248 0.41259462 4.626577 2.7603576 3.6919296 5.929245 -7.069119 5.1154 4.0360613 6.1109686 0.82212794 -1.570058 -11.9415455 -5.5901566 0.4845683 -6.45527 1.1163198 -5.0621543 -1.2376604 1.8939109 5.217295 -5.692447 -6.637378 4.511229 6.816049 0.6063055 1.9100384 -1.7356957 6.123072 5.5303216 -4.1995316 1.5289438 0.399836 -6.795555 1.6719136 -6.038902 0.3737552 -6.166038 -3.6086917 1.3242145 -2.5833328 4.5415797 -1.5181116 -0.7658976 -3.3331318 -2.4430678 12.8567915 9.4645 -3.5769737 -2.7529328 3.1753132 -1.3043432 -5.900317 -18.346855 -1.8317653 -6.138681 3.821269 5.95429 -8.147894 -12.355429 -2.1835387 13.538741 5.9136405 8.409853 0.9696461 19.836264 -1.7715073 -4.250733 -19.251148 2.90068 -1.2432578 1.7844764 9.539662	Colossolactone VII is a tricyclic triterpenoid that is 3,4-seco-lanosta-8,24-diene-26,22-olide 3-methylester substituted by an acetoxy group at position 19 and a hydroxy group at position 4. It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has a role as a HIV protease inhibitor and a fungal metabolite. It is an acetate ester, a tertiary alcohol, a tricyclic triterpenoid, a delta-lactone and a methyl ester.
72193772	9.454575 27.553434 5.8176928 -13.201639 7.2976036 -29.854025 -7.9784303 18.184572 -4.656579 19.952303 26.110836 -22.368483 2.541929 8.42236 6.5881925 -11.305269 10.065671 7.009761 -44.87139 15.490301 -21.813654 -19.57304 -17.199503 -28.81901 -21.037457 14.394496 5.9738092 29.868883 -13.21641 -19.480307 1.1659344 -6.110005 -0.6579485 20.71044 32.446022 16.173029 1.2167987 31.89559 -1.8506125 10.049497 -11.164709 -11.192842 -7.5763407 -9.270438 -29.66881 2.2441788 5.5882516 3.3278842 -4.5535564 16.66067 28.938293 6.651955 20.283941 17.225534 21.7635 -13.781297 2.3936672 0.33873528 -6.8151493 -18.243475 4.147212 -25.142504 11.584051 31.881165 1.0823005 0.084289536 6.580402 0.4383971 9.836265 -5.153602 3.7408895 4.2183614 -25.329655 14.199924 -2.3413804 7.190011 -19.40861 19.086777 10.012844 8.862491 -15.312081 -8.52527 2.6047533 20.933374 4.674889 -4.39378 13.444703 7.069744 30.189415 -19.607132 -1.4337066 3.3854604 16.683165 -0.07774882 -7.2455378 -2.096788 13.149938 -2.1450727 9.985039 10.348952 16.075115 12.816901 -18.284807 -3.5475903 -10.488359 4.889275 1.3082181 3.2475777 12.89179 31.415112 -23.670858 -0.16654587 -24.3454 -7.2053766 13.338165 -1.9386609 -10.544947 10.483064 21.304062 24.780123 33.259655 1.7248735 -25.025707 0.20890091 19.853931 -42.02495 37.87374 30.533228 -8.894648 31.236717 26.224497 -8.896436 -22.397362 22.704596 35.697933 -6.0571384 12.244012 1.6866924 40.759052 18.341648 -7.696613 -5.032756 7.4703493 21.856928 38.467796 -40.658916 -11.85506 38.18743 -33.607334 3.6902173 16.764374 -1.8390396 -33.940487 7.783701 -12.480062 9.378412 21.96722 31.897793 40.827965 -14.301388 -25.67331 6.7836294 -25.352182 -16.784657 19.728987 -8.512092 33.781498 23.481808 -19.107529 5.6968827 8.151117 21.241852 11.222956 -3.4811547 0.185402 -4.09866 39.170246 13.025588 -14.113707 -14.463045 1.8750521 0.292924 -11.871456 -1.6682816 24.73522 6.0746584 -5.7209983 -5.8654075 9.98011 8.254957 17.36668 25.74742 1.9383076 -6.4529 -2.4281297 13.710294 7.594717 2.8297944 4.783605 1.1564417 -10.601375 -9.149099 15.581729 15.896491 7.7806764 -5.2098594 2.9778204 -8.203124 14.266278 10.828602 -0.22193995 6.6806445 8.950019 -8.332391 3.355689 8.044632 -7.5716834 2.101977 21.081224 -7.995097 -8.835294 2.2966592 -13.979344 12.914547 -38.04167 -4.6760483 -15.5172415 0.20443389 -5.0890136 6.7443285 3.8978891 14.686936 -9.842148 -11.358655 2.2263565 1.7158325 30.819965 -5.7754254 -12.232702 -9.791992 3.0109797 -2.731925 2.138918 -8.432958 14.168389 4.719638 -0.17804831 -10.283297 -9.264087 12.9835 23.91973 8.900675 3.9155314 4.3113775 1.138801 1.9637035 15.104639 -26.410242 -16.049345 -8.259747 1.0448294 -15.47689 -7.6113343 -7.991304 11.192729 -2.0435758 14.77347 -4.3735256 19.416645 -9.714366 -6.487037 1.9448286 11.112985 -0.048343193 20.330046 21.78216 -6.4996367 -14.008915 10.532259 -4.391215 -6.740099 -1.6793413 -12.40927 1.5524365 22.139582 -1.083876 1.8416755 -10.621196 16.972496 3.2838013 19.943611 -1.9136109 21.291271 -7.0609627 7.5309625 -22.01329 2.8140507 9.040495 8.502209 10.845633	(3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA(4-).
118796923	4.811321 9.666182 2.3734555 -7.1281443 -3.0107005 -6.9362946 -6.682191 2.193188 -10.049955 8.098852 12.545877 -6.5626106 3.9080634 2.7786753 1.9030964 -4.8760276 5.712233 5.062267 -12.499673 4.108406 -2.5375528 -3.623737 -1.6929282 -9.600604 -6.243313 5.602543 4.896839 12.112875 -5.1286736 -6.9597406 -1.1589547 -6.0081763 -4.2184176 4.696475 14.992954 7.611472 0.478495 8.061795 -0.8292767 5.850273 1.8442732 -9.037893 -0.96488744 -0.05889859 -8.238428 4.912819 -0.33288196 1.797264 -3.7689745 3.3522735 8.400269 5.9355445 7.016795 5.915934 1.7594782 -4.874341 -1.535431 1.3388202 1.0670055 -4.861484 0.92108715 -8.6330385 -0.7720164 10.1541 2.2768717 0.9532177 3.1568432 -0.6389944 4.708267 -11.023825 6.3762956 -0.8433357 -5.2926536 0.57260567 -2.955051 3.1414204 -4.5457706 8.5116415 3.8889349 3.3938959 -4.339244 -0.15707612 2.4185636 9.964674 2.184801 -1.5902677 -2.7891886 0.18077132 9.770878 -6.7382784 2.002554 2.5198727 7.611388 -2.8482645 -2.7293663 0.31688896 -1.588958 0.70054436 -0.64822036 3.406005 4.876791 0.75939 -6.489078 -2.9496348 -6.984661 5.8689446 -2.2041588 2.2554603 5.13608 6.215123 -5.792942 -0.09846386 -11.403162 -5.327331 -0.33600932 0.938014 -8.19949 7.490097 6.105148 10.184129 14.525434 -0.101780206 3.3870318 1.6871939 8.394175 -17.609163 9.516053 13.094841 -6.4350095 8.951575 9.681378 -6.871852 -4.5829835 2.0197926 8.463882 -5.240976 2.8609717 -1.0775506 12.973867 3.8440423 -2.6149275 0.66328126 4.3129787 6.0331974 9.0052805 -14.899828 -3.8676786 9.309322 -6.853129 -1.0565373 -0.9789628 -2.4433463 -10.380055 2.4215424 -0.9584111 0.4312098 0.055942275 8.594254 13.858574 -2.4112265 -11.391136 7.213314 0.14457124 -5.4266944 9.503753 0.14188233 2.9718912 9.739031 -3.014037 5.7760553 -1.1998885 8.094883 -0.6379586 3.0491364 -1.2160352 2.802456 11.774509 3.565354 -5.74301 -5.815551 1.7179312 2.0680916 -6.8396 -0.21451269 6.480942 2.321134 -4.2403173 -1.7990611 4.121548 6.9002247 3.6450164 11.584926 1.1234219 -1.9979901 2.6067102 7.3422394 7.3199625 3.5386937 6.000596 2.0010078 0.5627915 2.2057154 2.4269147 0.504956 4.0609612 -5.046462 0.9919786 -5.6958146 4.513236 -2.4247806 -2.435702 3.2042956 6.6221247 -8.945674 4.268032 -4.8607044 1.0110872 -7.5089526 5.864474 -4.375607 -3.3003886 9.238468 -5.6294117 4.267685 -15.450708 4.2721004 -7.9713006 -0.58875537 -4.062982 5.352231 4.610913 1.9324707 -0.12018732 -4.549337 3.8035538 -2.0028028 8.666755 -4.071339 -7.8030553 -7.576141 -2.6726213 -1.9348364 0.9951747 -4.3718057 1.6046665 5.686883 -3.9186141 0.9729476 -4.5618277 11.399091 9.734955 2.4948661 -0.3046151 2.9888878 3.9843986 -6.5128164 10.677337 -2.4444652 -9.290625 -5.6845875 5.5197225 -5.9124603 -3.346263 -3.7683442 2.2454805 3.806542 9.300957 -2.978247 8.949235 -2.8247423 -4.9844995 -1.0445589 0.66411674 2.750421 0.13727182 13.117371 0.9241502 2.4052265 6.3479667 -4.79813 -8.045622 6.918939 -4.3147306 1.9692799 8.415167 6.4915385 0.75284815 -3.959778 7.706588 7.632549 5.5148177 2.407375 5.047255 -1.627554 2.8165472 -1.64001 1.2609537 1.894409 2.8398979 1.7157204	5,20-diHEPE(1-) is an icosanoid anion that is the conjugate base of 5,20-di-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is an icosanoid anion, a polyunsaturated fatty acid anion, an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 5,20-diHEPE.
28620	8.154223 15.7828 0.5519478 -3.9253762 -5.967997 -27.720367 -5.9335046 0.066980846 17.728502 16.097488 8.550799 -11.379086 -16.214449 27.539312 10.242111 2.4150102 23.871021 -10.314262 -44.270042 22.679659 -14.56014 -31.615595 -25.11131 -1.9961843 -24.065762 3.4977002 -0.47599244 27.928194 3.7862198 -12.823345 6.6773486 -0.52964926 0.36570507 17.79894 36.734436 -2.8681726 -8.4670725 19.303194 -7.965465 -4.885881 -24.059114 9.229844 13.101157 -0.25730798 -0.89989406 -4.479049 3.5677452 2.6321855 -2.6900647 30.43158 15.021006 -15.764402 19.477613 -3.3632686 21.197302 10.787056 -8.917231 20.210802 -11.186259 -0.5239256 13.873453 -14.95216 -5.8487883 25.795912 -10.51486 -7.504274 8.07507 13.789512 3.5520556 -15.142672 -9.190803 6.3091846 -20.76491 8.5769005 7.112026 -13.864553 -25.779455 29.204544 6.118451 10.796506 -19.299908 -8.837741 -2.9851277 13.953387 7.469256 -14.674362 17.558598 -6.183758 26.281315 -11.721725 3.378656 -0.38053507 -6.044714 2.740007 -10.451218 2.3922844 6.8431706 3.9402704 -0.44071376 -11.4000435 12.987439 -15.688245 -26.54922 -1.2613201 25.478464 13.830094 -11.078122 -13.17385 -8.408983 17.69745 -21.55299 10.341046 16.292065 -1.7485905 29.826464 -18.955265 -6.5235586 3.551863 20.950037 14.388713 13.647589 8.131942 -20.647406 -7.3117137 18.118143 -40.04922 31.716305 11.869613 -23.2305 17.008764 1.3756899 6.6152124 -29.300377 24.556892 36.61901 10.911357 15.902251 -0.57937354 20.748053 27.99174 -14.994669 0.391674 2.09791 6.817407 23.280409 -6.8295393 -17.528872 27.262234 -22.191135 2.0002184 7.4843955 6.4049697 -19.215128 3.9690404 2.3973577 4.743532 31.446238 15.47622 26.30775 -10.482661 -30.478266 1.7958801 -19.782238 -1.638018 -9.319262 -5.2719593 46.75013 14.799889 -23.439438 -8.02317 10.909139 18.60019 9.515464 -1.7092975 -8.265435 -2.1706638 12.335834 22.656902 -3.6674156 6.2625237 -18.319395 9.795954 -21.744375 0.08118616 4.74404 -6.691198 -0.22263154 -10.316823 7.041998 0.35437036 14.09555 13.628915 6.7059894 1.5948492 6.01414 10.238278 8.317397 -1.255425 3.891907 11.260353 8.221258 0.5506782 13.197464 26.119143 16.624495 7.354782 0.0547909 -1.2685914 0.54226416 18.35845 5.392566 -5.130027 -18.370428 -13.537598 -5.694016 14.001702 3.9379203 -4.8348284 -2.6807935 -5.9319444 2.8902729 -13.389684 -1.0109468 9.627966 -2.312732 -23.684706 -16.847017 2.702202 10.326177 7.485658 2.4421787 0.49713266 13.241083 3.056134 -2.5374072 7.4956975 16.086395 0.22718687 -18.149813 -19.019531 -13.359316 -6.1611657 -8.732057 3.3187575 4.7119384 -0.01638724 1.9367899 -1.961385 -6.3094535 -14.54373 8.0896635 4.8935127 -9.865657 10.13805 8.659972 18.754547 5.698312 -23.405987 -4.8774805 8.50539 -19.866922 -3.8469086 -4.178879 -0.84481376 -4.2372603 -11.494955 8.244036 1.2768251 18.45856 -0.10630953 2.0893822 -2.839445 -3.2177541 4.393638 30.211557 11.228351 -2.6908429 -10.57843 3.306201 -0.44885924 -10.824248 -13.183804 3.3348827 6.9118857 8.190207 -23.81552 -23.152506 -9.4796505 25.887981 7.4544287 1.8975663 -12.550619 37.824512 0.1605424 -0.46399182 -31.450743 -0.18349986 -9.346671 8.9125 12.678897	Deslanoside is a cardenolide glycoside that is lanatoside C with the acetoxy group replaced by a hydroxy group. It has a role as an anti-arrhythmia drug, a cardiotonic drug, a metabolite and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a 14beta-hydroxy steroid, a 12beta-hydroxy steroid, a cardenolide glycoside and a tetrasaccharide derivative.
7131043	-0.4291142 1.6165224 -0.6266246 -2.2209096 -1.1921397 -2.4174953 -0.3688411 1.4516313 -1.1788666 0.7016944 0.66356415 -3.5753229 -0.24618539 0.16508633 -0.58258563 -1.2146821 0.18953668 -0.46743327 -3.7342842 1.1210978 -2.1942625 -2.575463 -0.85437953 -3.4130907 -1.1561329 1.0849193 0.7635843 2.758041 -1.6601214 -2.6734014 -0.1936851 -1.4968426 -0.19699042 3.0113063 2.0959897 2.5804486 -1.1563307 3.0753183 -0.86934465 2.6865199 -1.3157754 -0.7666682 -0.30421907 -1.1250995 -3.545158 0.18908449 -0.09965159 1.0411544 -0.21263692 2.7141001 1.9152831 0.85879934 1.3922846 2.1763 1.1820803 -0.35942492 1.260552 0.05900596 0.3140202 -1.6113572 -0.24423796 -3.774173 1.8822465 3.78163 -0.45342395 0.27790508 1.6744958 0.19621526 0.59311587 -0.1339404 0.94067514 2.0437036 -2.4091814 0.67513496 -1.235566 -0.93061435 -1.3574075 1.5939786 0.8003109 1.6301228 -1.9775832 -1.172781 -0.3084768 2.0315788 1.1445184 -1.8474884 0.4095732 1.4495097 3.5338356 -1.1206965 -0.7167303 0.586642 0.8685439 0.57321334 0.18550947 1.2092493 0.017491698 -0.08641559 -0.33836582 0.8128002 1.3300267 -0.107029825 -2.1891775 -1.7319229 -1.2601727 0.6525867 -1.7074261 0.9685789 -0.15515399 1.7941903 -1.4863828 -0.67600656 -2.688223 -0.5685711 -0.25492203 -0.68022925 -0.06822282 1.8759475 0.6849537 2.6847203 1.5351435 1.2991796 -1.9440534 -0.036793903 -0.03737008 -2.5233853 2.5679352 3.3288531 -1.4382423 0.5809797 3.2809315 -0.7243062 -2.2523375 0.65545344 2.0999296 -0.76515776 -0.18858108 1.01006 5.6660137 0.019782156 -1.9079078 0.066011816 -0.59555805 2.4081244 3.1837366 -5.043493 -1.5738807 1.9952831 -1.973809 0.9181613 0.27631962 -1.0573982 -4.057017 1.726231 -0.07520298 0.28022608 2.6043866 3.0133822 3.6002178 -0.81136954 -3.6432118 0.8106932 -0.7925894 -2.4765797 0.8858126 -0.97933364 3.3248966 1.8749056 -1.3426737 1.2467188 0.28690138 2.7275465 0.50843406 0.3449904 -1.128981 -0.5665592 4.2021646 2.7458842 -3.0477211 -3.7320437 1.0547152 -0.88397896 -2.6254575 1.1634281 2.606019 1.5853288 -1.6504819 0.78087306 1.3032752 2.7901742 2.1304302 3.6477356 -0.07248905 -1.1843033 -0.19984832 0.32894105 1.7502446 1.9678618 1.19943 -0.24306354 -1.9272947 0.53177655 1.0317371 2.2866657 -0.13335256 -1.5884856 0.77355635 0.03461718 1.1880264 0.8679025 0.5789802 0.28739375 0.018277965 -1.8912349 1.2038093 -0.21573333 -2.3279424 -0.5714728 2.6871395 -0.70620394 -0.9607986 1.61484 -1.6183668 2.3705442 -4.7242827 0.31118762 -1.16175 2.0916293 -2.1049123 1.7791446 0.7366938 0.92223465 -1.9041522 -1.7011378 1.2160202 -0.30447316 2.5349207 0.09352217 -1.5711206 -0.8356 -0.7506741 0.48166254 0.36581847 -0.107399315 1.91446 -0.7731024 -0.4078127 -0.5478416 -1.8742976 0.3521931 2.8218362 0.22396807 -1.0074271 1.3648045 -0.13142584 -0.9378138 2.7876582 -1.1983756 -1.0338765 -0.38862962 0.7998736 -2.2073622 -0.46437404 -0.3391077 0.63243806 1.2598147 1.7418423 -1.4742427 1.9299754 -1.7370234 -0.67894566 -0.62908566 0.7428988 1.2579557 2.2324064 2.227409 -0.72373986 -0.6037878 -0.057123154 -1.296145 -2.687022 0.72125006 0.63431 0.048758224 2.646112 -0.123566024 -0.748677 0.14070337 2.5388656 0.80486584 3.259494 -0.046114475 2.857828 -1.985739 -0.6878793 -3.828358 0.36212167 0.012425743 2.0664408 1.8865865	(5R)-5-hydroxyhexanoic acid is an (omega-1)-hydroxy fatty acid that is caproic acid in which the 5-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a hexanoic acid.
13964934	5.8881516 6.8504543 -0.75675154 -2.4419205 -5.710306 -5.5639777 -4.8541718 -4.0971894 3.033154 5.1061864 6.0696797 -4.6603456 -1.8820767 10.185206 -0.2679025 0.9408606 15.627531 -1.4985541 -9.183499 5.2787447 -1.8832076 -8.988321 -6.562352 0.38982397 -7.2668695 -0.9814155 -0.30291247 11.697632 1.45423 -2.7150967 2.2982519 0.65415174 -0.80061954 7.2481875 9.351731 -2.1901622 -1.4780608 5.162983 -2.1441255 -0.61194617 -5.7903743 3.2664747 11.036954 -3.7542257 -1.2887367 -5.504957 -0.05373664 -1.8373001 -2.6249297 2.5123212 8.475232 -3.4238806 3.7112982 2.4306974 1.9412711 10.517454 -0.85218024 5.732372 -1.6010073 -1.2176112 6.653985 -6.2227764 -4.9870853 13.217219 -2.7323287 -2.9703276 4.772149 4.7244115 3.6833186 -1.5288008 -4.149927 2.1852663 -6.5235705 -1.3836863 3.5926387 -4.152488 -2.5733118 10.846555 4.894175 6.706646 -3.997487 -3.068008 -1.1524689 8.982579 3.1012502 -6.7011714 2.9485068 -4.1349907 10.835228 -3.5129902 3.2264977 -0.60658574 -5.039281 2.8991146 -5.133565 3.826866 1.9409004 1.8426199 -4.0444274 -2.514191 4.7919803 -9.119295 -9.171542 -0.16441068 7.3343263 6.18565 -4.7197704 -7.6967516 -4.5152326 8.6949 -6.264857 3.2779326 5.201225 0.8281263 7.7811327 -5.3887672 -1.5796641 -3.506044 7.664295 4.7180777 1.9453787 1.3525202 -4.9228935 -3.2835155 8.740408 -10.615913 8.981567 1.4056171 -2.5515683 7.8567486 0.8779149 0.9320076 -10.579346 4.494722 12.821373 4.0155888 4.7284083 3.84645 8.380424 7.6413956 -3.475946 -2.50679 0.42597863 3.7124057 3.2568035 -4.7734838 -6.821635 5.9555683 -5.129288 -1.5909415 -3.4200816 0.8119222 -7.1850524 4.6485953 4.5555797 -0.99764 5.39419 4.536483 4.9094853 -4.8892365 -6.464127 1.172957 -4.064567 -2.9404187 -8.957102 -2.0774038 13.088218 3.3199437 -6.9272237 -5.232639 -1.7338594 4.94507 2.7932887 -0.92698467 -2.2019153 -3.740579 0.27684894 5.306724 -0.45591056 5.0953317 -3.037788 4.0087147 -6.18087 -0.38134092 4.5735226 -1.2628624 -6.624068 2.0659153 5.4489694 1.647488 7.1982355 3.7561736 4.482128 -5.47705 1.5550663 0.8040967 9.305879 -1.0934305 2.4754786 4.4021583 1.9436506 0.96289986 3.2321773 9.3471155 3.4547095 2.1375575 5.2129307 -0.3271731 3.3796504 6.408512 1.1161747 0.0064100996 -4.517965 -7.847653 3.5496213 2.6769102 -1.308151 -3.3407686 1.134552 3.5762317 5.314999 -5.5720353 -2.993572 1.1698201 -1.8036584 -7.8808684 -2.0010688 -0.09254603 0.29716325 4.6633935 1.1706821 1.5372977 3.8095515 -2.585669 1.0195017 5.514602 2.7764537 0.3837907 -2.80818 -7.9296765 -3.4650536 -1.7465404 -7.291995 1.7664547 -5.399851 -5.0335364 0.27331716 4.065904 -3.9199612 -6.229181 2.9410553 1.3044711 -3.679643 2.0710754 1.7768676 9.38885 5.56961 -4.7030087 1.6295127 0.12420278 -7.6984606 -1.0695047 -3.2147214 -0.45085448 -4.7922206 -5.480706 2.0164309 -0.97160536 4.342752 -2.6070092 -0.13324313 -1.1871059 -1.7359567 9.031477 6.1825547 -0.6173942 -1.7637539 2.3768694 -3.3073938 -4.67459 -12.938024 -4.728277 -4.0798426 1.8358841 -0.68270594 -5.8843594 -9.820384 -1.9412026 7.840991 1.0472883 4.407823 -3.2312236 14.990162 3.9736688 -2.5075426 -12.838671 3.699345 -4.9371524 2.3439546 9.166716	Gibberellin A4 methyl ester is a gibberellin ester that is the methyl ester of gibberellin A4. It is a gibberellin ester, a lactone and a methyl ester. It derives from a gibberellin A4.
73427392	1.052351 8.919113 -0.85524964 -13.571174 -4.8800435 -14.443833 -3.3089364 7.579981 0.30615893 12.998291 8.444722 -12.351428 4.2591314 9.42096 6.963775 -11.160299 8.128234 -2.0191383 -28.81869 -1.8730983 -3.906407 -14.385308 -12.172507 -16.99742 -11.849143 0.18578067 5.0163784 27.35496 -7.5569215 -12.25377 -1.3994497 -0.85586226 4.057093 8.759901 23.755972 7.600713 -2.6901302 12.427708 -0.15009211 -0.17269431 2.4527354 -4.32049 -2.172158 -11.046386 -15.914764 5.4342437 0.15436088 5.9278708 -1.3478773 16.976303 14.653169 -6.667696 15.842293 12.550533 14.949083 -6.057772 -5.2363224 -0.6463009 -3.7465248 -12.062664 7.8355217 -14.49052 4.2109194 20.808264 -7.9059777 5.98691 5.8299813 -3.8378475 11.038557 -3.6686907 7.489439 8.824451 -21.520138 6.737457 -4.470697 -0.021650866 -16.818056 11.21715 5.1854453 -4.575659 -13.13787 -2.4395213 -5.946391 7.6935825 4.1788774 -1.4275331 8.787395 -1.6019114 15.868331 -5.935797 -2.5052762 4.5339456 14.144187 1.5396893 -1.3069531 -1.9700686 12.420841 1.3881675 6.5789695 -2.141334 9.856155 1.68472 -16.674582 -6.7953897 -4.25768 8.6108675 -1.318912 -0.64115685 9.375804 10.74265 -10.605556 5.103483 -15.297441 -3.1755464 2.8956165 -9.965121 -8.420618 7.3656254 13.478153 21.692547 18.768858 4.7457457 3.201302 5.4748807 4.1776614 -31.326239 21.291708 18.783384 -9.253078 16.597288 11.500607 -2.149049 -19.181627 15.752925 23.526604 -2.1587725 2.386834 4.6873617 34.73595 18.007973 -14.574527 0.659362 -0.46750385 12.450665 19.817852 -37.143238 -7.9710336 14.21782 -27.102398 4.7367992 -2.299489 0.39893943 -27.858068 11.570603 4.897673 0.6545222 17.396593 23.365097 32.222397 -11.101141 -28.349588 6.5829315 -9.592219 -14.804834 7.2247844 -3.113833 16.80254 18.19273 -15.337314 4.2033925 10.644888 22.012947 1.7458918 4.034556 -10.387461 -5.814064 24.954353 18.703432 -10.526243 -11.6156025 -3.8621252 1.7046429 -15.157955 -0.96141946 14.687665 4.090522 -4.151942 -2.4359677 2.673198 4.174526 4.8297243 23.520958 6.107202 -4.2350593 1.6705698 6.3503575 10.602035 2.2486088 3.3969016 7.6024337 -3.0151973 0.52407944 10.971748 14.406454 1.6860416 -4.3369985 2.4050462 -5.4006963 5.446713 6.3374686 -7.6842585 3.7279658 -4.037353 -15.328403 2.4551392 0.39842623 2.3944156 0.5326232 15.980423 -6.075757 -3.294351 11.082612 -10.750906 10.972164 -22.001638 3.308019 -11.164742 4.966901 1.005644 6.68874 2.714779 5.3033576 -6.3145685 -8.006088 4.669704 1.8435202 13.352348 -8.363438 -12.764622 -14.09886 -4.358727 5.208347 0.493105 -6.8175144 2.76048 6.723541 -1.0328599 -4.2969036 -6.5920043 11.355942 7.0040483 0.2740245 -0.4721657 5.121711 5.8609157 -0.14652482 7.7098703 -16.553486 -8.0613365 -1.7077155 -5.8669806 -17.048195 -5.524574 0.0020433702 4.7434306 8.559355 10.255146 6.0274568 10.678968 -5.1508985 -7.017296 -3.732461 6.603306 2.7190068 9.615853 18.376371 -1.6344025 -3.2531726 9.463501 1.8995159 -13.869469 11.497199 -9.597222 -3.448283 14.708402 -6.4968834 -4.7316136 -5.729666 20.594635 12.382073 13.868888 2.795956 15.824562 0.96296114 0.9487531 -16.53614 1.7488819 5.761458 7.6033926 6.12573	Beta-D-mannosyl C35-phosphodolichol is a dolichyl D-mannosyl phosphate in which the dolichyl moiety contains six prenyl units and the mannosyl group has beta anomeric configuration.
146026578	-2.4371789 4.2199655 2.0415897 -6.363666 1.2721168 -9.224908 -5.6619773 3.6925108 -4.6203136 1.6946077 5.942637 -5.413014 2.2899942 2.1425202 1.2286257 -3.0478873 -3.0973082 1.9992263 -6.9773765 3.571982 -9.110671 -2.5679803 -3.9481392 -6.4244423 -1.0482819 2.1076283 1.0411167 3.9177032 -3.0731833 -5.4421315 -1.4150692 -5.093808 1.6642233 1.4686217 0.4367958 2.8893702 3.248084 2.3720992 1.6775395 5.693641 -3.8689682 -3.0775137 0.4859194 -1.1781814 -6.2364535 -1.3620888 4.57815 -0.21179855 -3.170276 3.7156038 7.650706 1.3627219 2.9479592 3.5848682 1.4332587 -2.66114 1.8961064 -2.9471073 -5.3083477 0.049007624 -1.8326994 -1.2746513 2.9737003 2.017025 -3.626833 4.0335255 0.0332343 -0.83658236 0.66400397 0.6884474 -1.0721818 5.8021545 -4.205862 -1.3359799 -4.154974 1.6400152 -4.5831056 -0.22037807 1.3180481 7.708534 -1.0975578 -2.683281 1.3307116 2.497745 0.25728455 -1.8063223 5.436939 2.1691318 2.9092066 1.8629463 -1.9243033 -2.3000457 -2.0879636 0.63824344 -2.3475418 1.2889835 -0.9453517 1.2839248 -8.098865 -1.0753568 -0.7380865 0.9112841 -4.60048 -5.175071 2.1312442 -2.9140537 1.8202977 -3.7631242 0.33031842 3.3855486 -2.3381813 -7.7615952 -4.5135374 -0.023837224 5.395195 -3.0095167 5.7214117 2.679092 4.6656 4.0704837 3.3490794 -1.9599481 -6.8259616 -0.54088503 6.9647613 -6.964013 6.8541503 8.8464775 3.5504992 0.074718185 9.266173 1.1844032 -7.584543 3.6160815 6.473017 2.135352 -1.584319 -6.8840346 6.9652233 2.3779273 -0.6667937 -1.2160184 3.6533875 7.907013 10.38865 -8.825175 2.1390028 2.1551356 -7.166568 1.8628381 6.299294 -0.60518 -11.198285 -0.931461 -0.660881 -0.9135913 5.835104 0.7834465 3.4371896 -5.381426 -4.1735177 2.4381328 -3.7340672 -6.629075 4.000928 -8.9741535 9.789049 1.7760177 -3.5629501 0.049700037 -3.3124404 1.00226 4.6186047 -2.0326245 2.9505653 -5.3037176 7.7380943 2.8390481 -6.383595 -8.565959 9.478998 -0.43932626 -4.3738637 0.48085046 6.9320583 -0.7746056 -6.7600284 3.6273646 0.40273482 3.0798824 11.903189 4.9078016 -0.26569918 -5.0274053 -7.010976 -0.0535371 0.906349 0.753565 0.27124128 -2.9007487 -1.2890178 -8.330294 2.4805615 2.7475595 -1.0759487 1.338045 4.0752406 1.1952891 7.093219 6.182692 0.7001727 4.7179418 1.9441477 2.4400234 4.5561824 2.668683 -6.5121946 2.6915452 0.69750166 -1.2548704 2.6324089 -4.448668 -5.553737 -1.2871133 -9.029634 -0.027633347 3.0105515 -2.9312272 -2.9388192 0.34207395 -2.0935447 7.107466 -1.9176606 -3.0754704 2.5967786 0.7268457 1.1922284 0.106484845 2.2396083 2.925256 4.06035 -2.7116647 -3.944312 -1.745405 2.4969785 -4.7899313 1.0458753 1.5457947 -5.883163 3.8449159 4.746863 6.2916026 1.6680037 2.3450222 -5.710039 1.5673901 6.5935607 -7.7665377 2.6498346 -3.543634 -0.06208335 -3.1829145 -2.7179658 1.7467864 -3.2335951 -0.06367052 0.60079134 2.4266088 5.721077 1.3442242 -0.6654222 0.6831183 2.7988532 8.552462 11.155358 -6.208651 4.086356 3.7568858 -4.7017307 -2.451766 -3.9598207 -4.9665656 -6.6069293 5.465899 7.2303534 -2.4833882 2.704553 0.17479429 3.8674214 -2.870878 9.197134 2.5821137 4.172251 -4.5779104 -0.44536412 -3.265853 0.081946716 0.30504963 3.6446776 2.6825047	Phe-His zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Phe-His. Major species at pH 7.3. It is a tautomer of a member of Phe-His.
132282505	6.7697153 22.684973 5.1670837 -7.1637645 6.393406 -29.81198 -3.8635197 14.77865 8.879726 15.066869 16.119648 -13.958228 -3.0265365 12.573019 7.90703 -6.8758364 11.290205 -2.0208387 -42.282394 18.544098 -21.163855 -23.41017 -22.116755 -18.65664 -20.801228 7.875528 5.1004195 22.833984 -7.2032866 -15.834915 0.7016288 -0.078057855 4.02927 18.773424 27.546446 8.625286 2.9732132 22.537373 -0.5697528 1.9786614 -15.634914 1.5245963 -4.8578687 -7.6347046 -19.41376 -0.20846565 7.35854 0.9643268 -2.1200938 15.787019 22.54404 -2.4494562 15.157702 9.844908 22.069365 -4.917961 0.57593715 3.3180645 -8.648168 -13.629124 5.0028276 -13.443928 11.15505 20.762476 -6.4900184 -1.821993 6.8748226 3.459032 6.572834 -0.82254124 1.3349147 9.453191 -25.477285 11.576373 -0.44022003 1.4413418 -24.480537 14.884732 6.499214 8.766279 -13.5565 -11.270113 -0.9075857 11.10541 3.9238114 -4.6743937 13.331352 5.813605 20.487686 -13.203636 -4.8759766 -1.6849195 8.92955 3.8723037 -7.758982 -2.483544 16.24087 -3.423157 6.621019 1.7519648 13.769756 8.277703 -15.550807 -2.9008083 2.918302 0.74866575 0.29864043 -1.6152983 7.327368 24.862522 -21.202549 -3.272285 -11.516252 -3.818232 19.084293 -6.4442873 -5.681752 4.892306 17.06519 16.274786 20.964918 -0.47647098 -27.35993 -1.815339 14.30851 -31.230925 34.52465 17.942795 -10.146353 24.125437 13.289053 0.30799246 -23.750483 24.89415 34.046104 1.4970362 10.369142 -0.036379993 31.732523 22.552822 -3.889361 -4.9785113 4.929409 17.859074 33.244778 -26.150225 -10.949922 33.23925 -29.162254 4.3330846 18.522854 2.0794904 -26.4703 4.9084783 -8.698694 7.832386 24.91581 24.523182 31.05716 -15.297635 -21.566605 1.9089036 -24.990437 -9.9780855 10.405487 -11.321166 38.269527 16.676868 -19.688522 -2.124047 9.751946 16.586235 13.538968 -6.730268 0.116125375 -6.4539375 29.760893 13.149381 -3.8854108 -4.208847 -1.0308274 -2.306525 -11.275101 -1.5119812 16.639452 1.189111 -1.9665599 -7.539517 3.08558 -1.5255795 18.155046 14.96035 5.0678873 -4.547836 -3.1368008 11.198537 4.6281147 -3.2657113 -0.5827568 0.0734161 -7.5575128 -9.623373 15.11426 20.232359 4.9268737 2.0739555 1.3347462 -4.8455553 11.200142 14.572251 4.8793135 3.9729173 -1.8845716 0.24920729 0.42411232 14.938602 -5.1324067 7.4459405 12.9765215 -3.4235125 -4.3184915 -7.6519914 -9.261127 11.353464 -19.297022 -11.978124 -10.306684 2.4175017 3.394408 -0.85901046 0.82671773 13.3139305 -5.6611443 -5.230667 -2.5449822 1.868985 22.387587 -4.4971466 -8.754658 -9.002488 4.2350364 -0.67786705 -2.0426834 -5.3870196 14.618024 -0.45437294 1.3574648 -10.351108 -4.435592 -1.2368648 16.529581 8.970126 3.85874 3.1153088 -0.37201643 9.89055 6.843093 -26.153942 -7.792819 -2.057312 -6.5083146 -11.016621 -5.699335 -3.2365098 7.1276913 -5.2052345 12.325547 3.0430562 12.20215 -7.2196865 -1.0386773 5.5390315 13.26563 -3.3446388 25.920082 11.3834095 -3.9054077 -15.578205 1.8410875 3.3121986 0.71379447 -7.003803 -7.457514 1.1583091 14.275662 -12.958699 -2.4968832 -8.7702055 13.855487 -3.1348648 13.851996 -7.1251597 21.104101 -6.4845147 3.7629979 -21.925852 -2.3967152 7.307017 8.325542 9.090471	Oscr#7-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#7. It derives from an oscr#7. It is a conjugate acid of an oscr#7-CoA(4-).
70697787	3.2350724 22.307323 3.6304765 -7.1178637 -7.839013 -47.62838 -9.413029 -1.9647386 24.982246 18.292084 11.215942 -19.500639 -17.792059 32.444153 15.122606 -2.2573078 23.271057 -17.0424 -61.364403 31.223713 -18.811853 -38.607555 -29.285955 -13.867183 -31.349072 3.929095 2.1767325 36.987103 0.918685 -17.77019 9.242479 -4.167867 4.8441157 25.886686 46.16286 0.5303471 -10.908144 26.583696 -5.730096 -0.50069124 -29.416445 14.346586 8.603238 -4.1952996 -5.0343413 -10.135945 6.391677 6.2624993 -4.9095435 47.59376 25.244705 -16.044289 25.639566 2.5168 31.40419 9.458038 -8.632612 21.599691 -12.974759 -3.834654 11.666195 -25.155958 -5.6611776 31.759005 -15.644621 -6.9863486 12.927807 11.38386 4.0931625 -16.93751 -5.535121 14.343 -24.884275 11.073089 5.5265326 -18.124393 -41.497128 38.426632 6.9702873 17.412214 -22.17254 -17.297325 -8.652906 14.859546 11.70652 -15.9020405 17.690365 -1.8342588 36.56453 -15.378339 -0.62913185 -6.2982125 -3.6545672 7.716137 -6.473775 -1.1589441 15.680606 5.184708 -5.357003 -10.935189 17.188534 -16.10231 -35.754368 -4.2926536 25.303616 14.960924 -10.3888645 -16.336002 -2.8834093 19.89999 -22.743076 9.2775955 8.068142 -3.5990727 40.70962 -22.699654 -7.2177167 11.614599 26.359562 22.764595 22.61777 9.819693 -26.171936 -10.212909 22.797375 -57.518578 43.974625 24.706242 -30.256853 23.756086 6.935514 7.15297 -38.16695 32.79031 51.64469 15.5953455 14.701808 -2.2933784 37.100822 36.7318 -23.590057 0.21138075 2.7472541 11.68907 44.6786 -27.706432 -21.327103 34.71298 -30.595995 7.0535045 16.065804 3.9967718 -29.396313 9.885532 3.8316853 13.662022 42.117397 24.604551 44.895527 -16.359312 -46.253345 2.98979 -22.083284 -8.238058 1.339015 -8.6123295 66.80159 22.048845 -30.907969 -5.46172 17.911848 28.955286 16.128374 -1.873592 -7.2449245 -3.3303528 25.602928 34.45321 -14.859273 -4.0716524 -18.734076 10.165299 -32.421745 -1.007863 11.810872 -6.6026793 0.05899872 -12.320834 7.945687 3.4377506 20.510952 17.988886 11.046075 4.719292 4.166617 13.4783945 14.385807 2.1666908 6.706045 8.537924 4.6849213 -3.3315918 19.365967 37.098396 17.731028 4.9084806 0.024703484 2.11106 4.4617524 25.481487 3.7599115 -8.796312 -23.00939 -17.53633 -6.238509 20.800493 -1.706449 -1.9601524 9.395182 -10.7036085 3.6951923 -12.2665615 -10.065979 18.059744 -12.563009 -25.328426 -18.514719 8.909466 9.480385 12.253868 6.2531023 10.863772 8.897257 -1.6685702 -0.77465117 8.450622 24.954794 0.5780364 -26.983765 -20.60753 -13.321947 -3.6589596 -4.7275686 0.47210288 12.198469 0.9615129 2.7538567 -7.1345477 -9.163924 -10.775709 8.664904 9.286999 -12.424278 11.681259 9.242698 22.596876 5.052698 -34.03712 -8.395509 9.609154 -21.631392 -11.599737 -2.2923489 -1.077451 -3.4627366 -12.887903 10.7023535 5.889134 21.839811 -3.6143038 1.980236 -4.898794 -2.576431 13.883463 43.772873 20.117306 -0.8350147 -12.419796 10.419706 4.4624453 -14.652006 -14.666263 -2.7077622 8.628015 21.960249 -26.87729 -20.133574 -12.273617 33.638092 9.543684 12.975598 -10.3670635 52.591125 -6.340226 4.2441125 -42.74953 -3.7614126 -13.490732 17.661324 17.086275	3beta-[(O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alphahydroxy-16beta-[(O-(3-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin.
124202401	8.527738 25.405409 5.4386034 -7.828746 6.6425877 -28.110685 -6.233906 15.964254 1.0063136 18.113825 22.065517 -18.228788 0.735642 10.446336 7.5017686 -10.881603 11.10209 2.8142455 -41.960873 15.976368 -19.335842 -19.404266 -20.266 -21.463125 -20.183487 11.625003 5.1830516 25.537592 -9.445015 -18.097473 0.46426558 -3.3903728 1.503785 18.862104 29.10795 10.997616 2.7257314 25.32159 0.21879953 5.2606087 -11.884138 -4.0885673 -5.7269707 -8.56932 -24.635944 1.6460487 7.0778384 2.0545988 -3.5671659 14.498613 25.057789 2.4906034 17.56237 14.96729 21.133354 -8.855307 1.1721867 0.047998816 -8.273359 -15.67983 5.401681 -18.864851 10.341722 24.963444 -3.2914324 -1.3047642 7.2284007 2.2803895 8.86158 -3.9993577 2.8167195 6.1366796 -23.945875 10.683443 -0.041784767 4.8191104 -20.891058 16.442179 7.4093585 7.530837 -11.126514 -9.076941 1.036514 16.233969 3.3931856 -2.727878 13.004251 5.975133 22.720932 -17.287983 -2.7389684 1.2383975 13.344571 1.3449671 -7.8691483 -2.124572 14.7902 -1.6457195 7.940455 4.8830857 12.940649 9.558652 -16.72799 -1.7401497 -4.831689 2.5730817 2.1528828 0.23342852 10.775712 27.19646 -20.732128 -2.2189949 -18.486046 -6.4667997 14.306567 -2.0765624 -8.239994 6.678128 18.718603 20.35432 26.942778 -0.042582903 -23.833948 -0.24007663 18.131897 -36.157795 35.855186 23.5707 -8.321831 28.804054 19.82039 -4.241645 -21.525684 22.909048 34.58511 -2.0040069 11.566382 1.2258455 34.61172 21.132093 -3.783897 -5.7050548 7.0755343 20.276075 34.552197 -31.801144 -10.174807 34.29924 -30.40534 3.7018414 16.518967 -0.3387905 -31.194368 5.406763 -10.02135 8.001306 21.227516 27.212622 34.95085 -15.268149 -23.239006 4.4500833 -24.317219 -13.342104 15.386096 -10.246727 34.111816 19.549612 -18.572067 1.5817503 7.520365 16.847267 12.709754 -4.592788 0.35177866 -4.4304166 32.635086 12.111922 -6.4964733 -6.5831995 0.39260793 0.15774229 -10.163128 -2.0970585 20.809715 3.1176937 -3.1595461 -7.071015 6.1681724 2.38797 16.353321 18.411682 3.586071 -4.8445745 -2.8479671 12.6873455 5.8601193 -0.43556458 1.6925399 0.60896033 -8.039202 -9.807149 14.194696 17.014097 6.4718566 -0.7367472 2.121941 -7.488233 12.154066 11.499289 2.166546 5.724069 4.563609 -4.3066473 2.9279242 10.832274 -4.60319 3.5735183 16.573895 -5.5590496 -6.5313044 -3.0135248 -12.089985 11.7343645 -27.299534 -7.7117457 -13.33506 -0.1195384 -0.96139055 2.1572874 3.2674427 12.867097 -7.0973177 -8.538397 0.25333852 2.4977064 26.580345 -5.770405 -10.388663 -10.3560505 3.7954962 -1.53526 -0.9338885 -6.4654107 12.346938 1.4457191 0.74441355 -9.955077 -6.5419297 6.814298 20.605791 9.536933 3.3127153 2.7812397 1.7335289 6.3744106 10.979454 -24.34846 -13.542643 -7.2399993 -1.1885383 -13.308372 -6.915708 -4.9912786 8.288901 -3.371472 13.792528 -0.43556213 15.633772 -8.0813875 -4.261587 4.7800317 13.02982 -1.8631887 22.040855 16.258549 -3.930653 -13.201633 6.215938 -0.7882401 -2.6208112 -2.7500978 -10.033313 1.9407789 17.71431 -5.938389 -0.43924 -10.778168 15.977715 0.27140912 16.969585 -3.969502 20.483835 -5.8320346 6.746029 -19.389288 0.071397096 8.724411 7.057163 9.489406	14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 14,15-EET. It is a conjugate acid of a 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA(4-).
10350206	10.722319 11.094753 -0.80122876 -8.954249 -5.139737 -15.457371 -13.074433 1.8754352 -1.4329176 14.948054 24.216045 -16.718525 3.1951118 19.9864 10.448808 -1.996269 21.647182 -1.8285797 -19.68921 12.480856 -7.88454 -20.437798 -11.235402 -8.199863 -11.853303 2.1810694 3.385992 29.504627 -5.5615716 -14.43242 1.9624804 -0.48306447 -2.0386748 9.877919 17.73025 2.3806589 2.7758589 10.269088 -4.9820495 1.3718314 -10.508026 10.683619 24.074945 -10.044843 -3.5739737 -4.184994 6.300346 -3.2566137 -6.3634753 7.3228545 16.995161 -7.0395412 4.509292 3.2386708 -0.027231693 12.075981 -6.784096 10.060582 -2.3952396 -0.2139805 8.148785 -8.904066 -6.5830545 21.309158 -8.48563 -0.94271475 3.1853185 2.145793 5.3030148 -5.1139736 -4.7070203 1.499886 -14.043365 -0.9469458 2.4448924 -8.873559 -9.275863 24.203789 11.954846 16.524225 -3.846787 -6.4810534 -1.5270002 11.574228 2.9795697 -9.59267 -1.1692469 -9.053586 22.861507 -7.027749 6.4522557 -8.499666 -4.946357 6.658332 -0.7236061 5.4312987 1.9734429 2.0091228 -18.811844 -3.5850902 2.4737525 -17.996864 -12.924809 0.27408645 7.5628347 11.614827 -9.260298 -21.888979 -2.4257646 12.905846 -12.489407 4.289974 -2.8237789 -5.3557506 17.349138 -9.812946 2.7795017 1.3613532 8.845986 18.380274 7.1780105 3.4719503 -6.8070965 -6.562232 21.657011 -24.104984 16.668056 11.625087 -4.5093083 12.499135 4.0972033 1.3852122 -21.860697 3.893499 18.164669 11.220653 1.8219371 -2.5954862 18.42979 15.793697 -7.7465234 2.83165 2.7690253 9.107367 13.037292 -22.567024 -12.501225 9.297287 -8.671764 0.07633936 -1.6499131 -5.929788 -18.064245 6.2391415 7.7040215 0.48500514 7.0514083 8.736486 14.937098 -13.235468 -10.057233 3.3942149 -6.904414 -7.0978713 -8.682186 -0.15443678 23.367262 10.463285 -13.716936 -8.911767 4.364999 13.220698 5.20383 3.5745876 -2.6253762 -5.2954903 4.611839 8.078669 -9.965858 3.4906487 0.73622954 3.2387865 -20.64331 -3.4452527 10.585646 0.55131984 -16.753994 2.839819 -1.265534 1.9491229 19.133396 6.7566376 7.9901533 -9.78605 3.874899 1.3062108 20.319056 -3.1024065 4.038836 4.7600927 2.893423 -3.5439987 8.910858 15.168821 5.085917 3.953701 11.170285 -4.0985804 12.536123 9.278213 -0.83905756 3.133728 -5.6287527 -11.874335 10.022127 3.023344 -1.7882628 -6.1893835 3.550455 2.6050982 10.231165 -8.530721 -19.112053 -1.8725636 -6.80854 -9.745373 -1.0578392 5.6719475 3.4592662 10.168496 3.167427 12.696374 6.8741765 -10.0485525 -1.4656849 3.846789 2.3434947 -1.2374969 -8.051058 -18.608889 -6.8870125 -1.3789767 -8.530861 2.7035608 -8.715981 -4.5312095 -2.5536604 9.23939 -10.587544 -3.916373 3.6708312 9.308944 -2.6226304 -0.35454756 -3.2196991 10.0854845 9.898678 -10.224875 3.866772 -7.3688226 -11.504783 -3.1557825 -14.855896 -0.6259619 -12.014024 -6.9126563 5.5222044 0.5096977 8.281256 -2.9792016 2.2407866 -4.2975826 -3.8348489 24.237356 13.710524 -2.2923589 -1.9420571 9.4315 -1.6622739 -7.2494383 -23.049768 -7.8337426 -5.19819 7.358757 1.26648 -8.652935 -8.150305 -1.3875926 16.264608 8.620021 10.578396 -0.7610477 22.489365 5.741857 -4.6852264 -21.769867 3.8824701 -6.6921744 6.6168785 13.829678	Asprellic acid C is a pentacyclic triterpenoid that is the diester obtained by the global condensation of the hydroxy groups of (3beta)-3,27-dihydroxyolean-12-en-28-oic acid with trans-4-coumaric acid and cis-4-coumaric acid respectively. It is isolated from the dried leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diester, a monocarboxylic acid and a pentacyclic triterpenoid. It derives from a (3beta)-3,27-dihydroxyolean-12-en-28-oic acid, a trans-4-coumaric acid and a cis-4-coumaric acid.
53262386	8.82831 10.520021 4.6393514 -26.161228 8.644518 -15.874287 -8.653439 21.460663 -21.989756 11.450251 17.947903 -38.802074 2.1615658 -10.037894 -8.831752 -12.39198 -10.83661 20.227665 -32.163868 -3.178524 -22.997614 -14.293875 -1.3720009 -51.5428 -10.096068 36.031387 1.380784 33.271572 -20.816236 -17.631014 6.565879 -18.229515 -3.6160371 21.973814 24.743258 19.93035 -26.086815 53.17464 -12.753955 27.048151 -10.094031 -36.8991 -2.664469 -6.5269814 -36.081028 -3.9351308 -12.076433 11.556969 -1.7242417 26.590942 24.289478 12.641648 19.700066 20.4645 18.693863 -27.604727 7.444569 -3.279114 3.2921307 -11.117422 -9.372713 -43.006733 3.647195 50.435154 26.456738 -1.372388 -3.3765256 -2.763476 10.51214 -10.762459 -3.822434 -8.039407 -15.326372 23.323462 -5.7323136 0.18047847 -1.7140443 22.921686 3.9923935 5.2452765 -28.326889 -6.684686 2.6362782 27.21183 9.213047 -4.0225387 15.621516 9.794113 48.340073 -22.40254 11.529436 25.666456 22.338175 -7.3191175 3.1806443 -1.2742938 1.2063452 -0.13601393 18.783962 30.612694 20.887875 19.757053 -19.856527 -3.148552 -30.324005 21.683697 4.83249 8.559714 13.568596 37.820717 -17.309225 21.569006 -30.417412 -4.693079 7.6441073 -6.589652 -2.8989172 15.098873 24.617886 37.332348 42.813988 19.13324 -30.602856 -1.2809582 12.837977 -54.052036 26.061836 40.3315 3.6118853 19.443583 45.309166 -28.147875 -14.62696 15.26203 23.89655 -11.179301 20.538319 13.830255 49.476517 -8.360613 -28.787598 5.0533786 2.6307395 19.149664 40.360256 -54.25911 -19.703852 39.262653 -27.682495 5.7165804 10.51985 -1.1834927 -24.761436 11.16455 -20.12196 14.242311 23.640322 38.351944 53.021168 0.4380954 -35.63406 8.248954 -22.412302 -30.012445 26.789179 6.969583 21.398113 36.68028 -15.378164 27.556273 12.44558 33.835667 -7.7830787 2.6541204 -11.444665 -5.5109444 49.55311 21.551216 -51.462578 -53.90279 5.5177355 5.818837 -17.101963 5.8420506 29.788454 17.726595 -6.275365 1.7750301 24.514612 37.845463 7.737431 47.01612 -13.947735 -4.370307 -2.8707802 6.754583 -0.7585416 27.365881 21.50405 5.8910956 -26.11427 -1.9099548 13.943993 12.527668 8.725451 -34.291542 2.7768435 1.7799535 -0.65669435 0.90605855 -13.609216 -5.754843 20.130648 -35.33133 0.20985293 -4.261351 -29.967888 -5.311105 31.865395 -16.936342 -12.212699 17.561861 -19.084349 16.679108 -69.859024 6.895425 -20.562824 0.51430273 -27.342937 32.864822 -0.8604741 6.927294 -23.294634 -15.242658 3.0658567 0.31711698 41.497833 3.2896516 -14.869639 6.2012196 -6.9047165 -14.635781 12.668712 -8.527124 12.999885 14.438121 9.699838 -13.03271 -15.870347 26.075537 21.723122 -4.5393076 -5.8254976 13.009176 3.553122 -9.59909 20.801771 -30.757448 -28.59673 -13.767093 3.343195 -21.44984 -1.809721 -15.062125 19.793316 0.14211163 2.1378593 -28.976583 29.223885 -12.354102 -21.581575 -18.002071 0.7437308 6.7601676 4.394706 38.933636 -16.256441 -18.53581 27.176254 -19.249168 -22.012346 -8.018429 -13.229955 -9.136012 34.22853 13.220889 3.8500633 -0.5327312 25.029205 21.816505 28.699453 7.6820498 23.154333 -2.052612 10.222362 -30.598797 22.824944 -4.7557154 16.325106 22.323822	(2R)-2-[(1R)-1-hydroxy-18-{(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.
9136	-3.0465772 4.7231994 -2.6200626 -1.677995 2.0260036 -7.4109917 -7.9238496 4.107283 -5.322353 2.9146621 4.866533 -4.7237587 0.80066645 6.914039 5.147021 -2.367786 2.7882032 1.3817195 -8.249678 3.265456 -5.1666937 0.13573593 1.7820672 -5.4298615 3.3536346 -1.4155475 -2.6983142 6.328502 -2.5055175 -3.818634 -2.8018727 -1.8937707 3.842856 1.0577488 -1.9435321 3.566974 3.0926697 1.0973139 0.446482 0.93542004 -2.1879017 3.3498645 2.7748642 -4.0035806 -1.3701762 -2.1234658 9.300347 -3.931066 -1.7347374 1.5286028 5.6715555 0.39528626 2.7521675 2.5960321 -4.2589364 -2.1760375 -4.907083 -6.4857593 -5.866431 0.6317372 -1.1892318 2.0473516 -1.3828866 -0.21363822 -2.5516133 2.7206128 -2.753527 0.36744305 -2.171984 2.7057064 -0.794749 2.8610573 -0.28851646 1.4873514 -1.6837032 -1.1762594 -2.9742799 6.0364356 5.6093373 7.403515 3.5582168 -2.7509856 1.6695604 -1.7589507 -3.463764 -0.5626789 1.8220104 -3.570604 5.519563 -1.5406625 -0.78336084 -8.406177 -1.1523838 1.290199 1.3499036 1.1102353 -1.4187361 0.0936463 -8.158928 0.19221663 -5.9617143 -3.0974548 -3.8742714 -1.8965218 3.9012437 0.5278561 1.4753251 -6.336217 2.818653 -1.0340557 -2.4484856 -4.3803306 -4.5167284 -2.4339044 8.0549 -4.2110467 4.4615235 0.63188064 0.90482926 5.9450417 0.12397626 -0.94346744 -5.43293 -0.9213072 9.12823 -5.5375004 1.5817424 6.540199 0.6200407 0.3535416 5.081463 1.8978219 -6.3927474 -0.2647025 5.5057364 3.8229945 -4.4604163 -7.755146 -2.8885536 5.267111 -2.1207166 -0.570753 -0.1538688 5.0233517 9.590295 -3.3965678 -0.1876971 -0.05205474 -6.361423 1.7000835 11.193302 -6.7183213 -12.492299 2.1957235 -2.6400118 0.082916215 1.5764527 -1.5136158 -0.90351856 -8.724553 0.71106684 -1.6039737 -3.6200473 -2.959139 5.9284635 -2.115605 8.736019 3.0106416 -3.026719 -4.877436 -1.4247328 -3.0045629 5.8386517 -0.86619115 4.640452 -4.2398214 3.2702131 -2.4069724 -6.972552 -0.33468524 10.208569 -0.6518332 -5.375536 -1.251012 3.8861291 0.6618301 -8.054876 2.2300026 -4.130975 -0.14133222 8.709706 -4.5112023 -1.4542985 -2.7555614 -6.603615 -2.8229258 4.0873904 0.10347931 -2.9373295 -1.7976296 2.3806427 -11.860352 1.8176246 2.1883452 1.1276541 2.7096357 1.1795425 -2.5310123 7.9573936 3.2312677 -1.6457243 7.986207 0.69494027 2.4237783 5.449423 2.2573133 -2.8967938 3.1329963 -2.1851811 -3.7604892 2.6474926 -10.12608 -6.3038015 -6.186439 -6.6238117 1.0361828 7.3993864 -1.6168818 2.2364893 -3.6393163 2.8698773 10.099734 2.75343 -1.7118742 -3.8370454 -0.6832843 -3.2047443 0.9783654 2.8279068 -1.3897445 0.17416072 -5.7141714 -3.4168105 0.017261531 -1.6955634 -2.162663 3.926188 0.29008925 -6.0229974 3.3226252 1.9800017 5.858836 5.0544705 -2.5659502 -5.099267 0.5567508 3.7870147 -3.6986847 1.0849705 -7.727477 -1.565365 -2.232111 -6.3269367 5.097236 -6.961738 -1.2291975 -4.0113754 0.62569094 0.7514294 6.0741563 3.6024776 -2.4670143 1.2643795 9.140859 10.769151 -4.183313 4.053175 6.686682 0.5259172 -1.1706095 -7.1948066 -9.552914 -5.009711 8.058627 2.3783157 -3.5781097 5.9019847 -1.4595106 5.054727 -0.58320993 1.3011494 2.1773677 6.1819105 -2.2901285 2.3868372 -2.5364149 1.4601539 0.30287296 1.0001806 3.8634136	Benzo[c]phenanthrene is an ortho-fused polycyclic arene resulting from the symmetrical fusion of the C1-C2 bonds of two naphthalene units. It is a benzenoid aromatic compound and an ortho-fused polycyclic arene.
46931085	8.239455 10.797777 -0.83144873 -13.66438 -13.652111 -12.714509 -7.014819 12.823413 -1.404621 11.8894 8.476912 -17.666431 4.1380424 10.434296 -1.878313 -17.878363 12.285306 1.5709245 -16.238869 1.8700557 -13.305833 -22.112259 -14.552868 -16.466702 -5.9793267 13.169647 6.5176487 20.952549 -8.895083 -21.862783 -15.318156 -13.039787 5.601343 16.373981 8.410755 8.979899 -1.016277 20.21855 -2.6052732 20.293173 -9.669079 -7.8641787 12.123293 -13.226081 -14.379912 6.465659 2.4668608 -5.1067333 -7.9006763 0.83735085 15.474824 -6.87054 14.615849 20.789167 9.08839 9.329264 5.804468 -10.199315 -7.408166 0.2956163 12.323648 -9.57518 -7.2555685 13.449147 -5.453549 -3.5913167 7.2010856 9.089237 6.98355 -4.7456083 8.389156 5.1284413 -22.305998 -10.592435 -6.296593 -8.72756 -5.7908483 5.046321 10.323707 14.20476 0.5273185 -21.415405 -2.126705 8.78169 3.8313384 -0.4880565 -0.067331396 14.252997 2.0546486 -6.377362 -7.6823187 11.347968 2.6962528 -1.0781598 -8.557299 13.217785 5.09109 -1.624117 -7.542412 -3.9554853 6.9501143 -19.7807 -18.594938 -10.700762 -8.164038 2.261097 2.8443942 -16.29662 1.0663815 14.948075 -7.1578374 4.24729 -18.02592 -6.698834 10.995607 -2.9199412 12.953515 -10.968469 6.6207237 19.141628 18.27538 -6.853163 -13.144696 -7.920818 5.0030317 -21.04885 18.39409 9.300527 2.5783541 14.8827 15.860558 -10.180674 -17.259218 0.9541777 24.328718 8.927878 6.5508204 3.768916 38.0289 13.9588785 -10.010087 -3.056214 -3.3014073 17.384254 12.764759 -24.279331 -6.908967 10.978595 -8.430517 6.445818 1.311297 1.2686063 -34.186096 -7.947485 -2.8547468 -1.7711515 22.358284 14.865472 16.697847 -9.632989 -21.796036 11.902393 -8.673153 -17.656487 0.70635116 -17.12703 14.131558 11.024574 -12.207685 7.11107 -0.9073841 4.6355095 8.264115 2.7051175 1.5520098 -7.089438 12.5162945 16.112373 1.3121347 -5.5642405 16.256357 -2.537152 -15.057642 -3.9895334 13.207192 -7.0987477 -22.069323 19.141218 5.7367754 11.299394 28.746267 23.97548 -0.14696193 -3.845424 -12.818794 5.295612 13.21886 3.333342 3.5139024 -8.60067 -17.226656 -8.071338 9.487142 20.239515 -9.22926 -1.5668529 11.71297 -0.5435259 11.203155 12.323265 -3.0582924 12.698722 6.1838427 -10.7670355 20.524426 -7.809737 -12.612219 -11.207724 6.8399663 8.412403 7.375734 -7.265752 -16.241354 12.084304 -27.726068 -8.5221 12.29199 -3.1391733 -4.8360023 -8.679777 2.5562906 8.038641 -6.069189 -19.73082 10.954751 4.837953 21.894983 -7.7996 3.1081104 -4.301184 13.821864 -0.7652465 -17.212454 -0.049247682 0.055437684 -16.828794 7.2466073 14.501237 -3.9280384 -2.752162 23.938753 7.8851957 -10.517238 5.1980963 -3.2219965 5.278388 21.66846 -9.747378 0.8541426 -20.41869 7.2120476 -20.106401 -5.4160304 6.301985 -10.063096 9.745629 0.40757143 -3.8215961 10.243406 -7.8530307 -9.145406 11.129747 22.48406 28.591501 11.562599 -3.0425024 6.4385777 5.830641 -15.952564 -12.934531 -18.043976 -3.977255 -7.64326 -9.389535 12.979072 -8.942185 -0.8145162 0.6386218 17.554861 -7.11575 29.450188 3.8248198 20.748417 -2.1807003 -4.352135 -18.231678 6.6312137 2.9986947 20.664896 12.903609	Precorrin-4(8-) is octaanionic form of precorrin-4 arising from global deprotonation of the carboxy groups; major species at pH 7.3. It is a conjugate base of a precorrin-4.
45071972	-1.8382182 3.366487 -5.502819 1.605513 -0.64602095 -2.6336637 -1.8894904 0.016071036 -0.95193046 1.8542019 -0.6938665 -4.7640467 0.6230162 -0.49613762 -1.2430528 -1.3298157 0.98148817 0.05830589 -6.137249 1.386992 -1.2867675 -1.2102374 -0.32369024 -1.5730553 -1.3614938 0.52503186 -1.253788 1.3417466 -1.9637754 -3.4965653 -1.8668692 -0.23358789 1.8598442 4.4075413 2.6086736 0.13304403 -3.8711019 -0.6733356 0.4356689 0.8495367 -0.28364938 1.499687 -2.4362962 -1.1016283 -3.852099 -1.6451049 -0.9087727 1.6633768 -1.259718 1.0832784 1.0416552 -0.9630266 0.56381196 1.8506371 0.07985485 -0.46191943 -0.84499395 -2.2051585 -1.7930448 -1.3161935 0.6236125 0.72346437 1.0939201 1.0515811 -2.9966471 1.7526734 2.5565283 4.767866 -1.6999408 -0.04855658 1.561631 2.8837376 -4.236617 -2.4570625 0.08713898 -3.058981 -2.4514751 1.9033116 2.7568088 5.899071 -0.33113134 -3.7323737 -2.0943506 5.3608317 0.16897678 -0.3728758 1.118958 0.6014378 2.3797631 -1.5551772 -1.3673877 -0.015752122 -1.6357808 1.7501183 -2.642304 1.2540969 0.4100458 -2.3050542 -0.75530446 -0.45286208 0.46017238 -0.78167325 -3.4735847 -0.48293442 5.262353 -1.5922997 3.0773218 -1.3407286 -1.50891 3.3128545 -2.103264 -0.75547475 -2.7686844 0.24957861 4.2921867 -1.0952477 3.1607995 -1.0583565 1.4240116 2.8315105 1.1451684 -2.1439264 -4.5655766 -1.5664995 2.0350242 -3.160838 5.536756 2.2972424 1.7976096 3.2915554 4.268527 -2.8169613 -1.5636551 3.011426 4.0047774 -1.0372906 1.2553971 -0.0072122663 2.9810045 3.1660442 0.19872335 -2.6480305 0.25711966 2.357984 5.0614176 0.6406694 -2.431949 4.5025215 -3.2876077 -0.83916175 1.8637713 0.8423865 -4.698379 -0.6353994 0.2977069 -1.0366478 5.3965015 1.3608067 1.4812956 -3.2026074 -1.7449774 0.20021203 -3.9990022 0.13566943 2.339876 -3.0084004 5.8704534 2.667744 -2.4985108 -3.482912 -2.55725 1.8942174 2.9178903 -1.062603 1.0571426 -2.304636 2.1352797 3.0508902 -0.42776543 -0.28760737 -0.29756445 -1.3999126 -1.991704 -3.2762313 2.3861785 -1.7268817 -1.4655391 1.1115593 4.067948 -0.26312175 5.7217236 3.741674 1.185932 -0.34254634 -3.8212543 2.2379723 3.1762023 0.22223923 0.4861285 -0.6207005 -2.1316087 -4.766575 1.4727371 3.4588125 0.78022623 0.6420232 1.4846514 -1.1622581 1.6393553 1.4829216 0.98663116 3.3295121 1.9220166 -0.8696076 3.7844331 1.2754407 0.22441447 0.7648943 -0.4335184 0.24900371 1.6212032 -5.6339307 -0.92435676 -0.16978425 -5.245451 -1.0062084 -0.43592733 -4.4691057 -2.338329 -0.56180894 -1.0419961 2.0101292 -0.3803871 0.18062577 -0.5252022 1.3175485 2.6497445 -0.76590663 1.9658971 -1.4759277 1.9308593 -2.3776278 -1.900942 1.3139387 -1.705762 -3.3770847 2.15531 -0.073306546 1.1002936 1.0388211 4.606233 -0.108301476 -2.7411084 3.1898346 -0.35277212 4.818418 2.195914 -4.2431936 0.46442664 -1.5422993 -0.22476724 -2.911878 -3.788804 -0.24601108 -1.0348078 -0.43678698 0.5678184 3.1696794 1.8783902 1.0772941 -2.0270903 -0.30147487 0.18311003 2.4512877 0.3890562 -1.396356 2.0886338 1.2504694 0.07427016 -2.2163453 -2.8420556 -3.83922 -1.0561365 0.2879046 3.4855552 -3.1777248 -0.8151251 1.1844696 1.7258241 -1.1649134 0.429766 -3.3910043 2.9527516 -0.6920203 1.3586975 -2.401692 3.2032945 -0.09697515 0.4254158 2.0348601	5-guanidinohydantoin is an imidazolidine-2,4-dione substituted by a guanidino group at position 5. It is a member of guanidines and an imidazolidine-2,4-dione. It derives from a hydantoin.
189756	-1.6876059 9.032313 0.13199452 -5.8620396 1.1422653 -13.682172 -4.514322 4.116758 3.2215588 3.4945009 6.5894327 -12.072722 -2.797575 8.963371 3.513259 -4.2725544 2.480738 -4.140286 -19.846708 8.5859785 -9.421069 -9.528994 -10.061935 -7.7032022 -8.265274 2.0825322 1.5771439 6.978222 -1.2876623 -8.3714485 3.1932573 0.041415535 2.4516113 9.683264 11.441379 3.9132338 -1.9274771 6.2403493 4.395848 1.0589967 -4.9489546 1.8181077 -3.254737 0.23665869 -6.964295 -1.106151 4.260201 1.8883954 -0.51186717 11.009115 8.821082 -0.45325834 5.319258 6.71092 9.393555 -0.11109255 1.3625768 2.9625542 -3.721937 -4.48798 0.86121815 -6.6596856 5.7026687 5.81695 -7.6800904 0.4896596 4.097659 4.2963276 -2.144398 0.48437878 0.95494246 3.9663014 -10.774979 -0.37378612 -3.9190733 0.24340367 -10.361521 5.5336766 2.5744617 5.772633 -6.8393493 -5.0313115 -0.8800016 7.356793 2.5091658 -1.854836 3.1497922 3.5297103 7.5588455 -4.9558296 -4.0569 -3.4760456 0.19512828 3.1268783 -0.34303513 0.13139501 3.1421604 1.429211 -3.0861397 0.616411 2.6626945 -0.80963254 -8.872209 -0.90937316 5.1323533 -1.7159548 -1.2857497 2.353809 -0.7504369 8.783815 -7.278862 -2.990464 -4.8635917 -3.078626 7.944235 -6.8167877 -0.13015527 6.2693377 9.0867195 9.776216 7.862318 -0.9148201 -11.20319 -1.87729 9.086221 -10.222144 19.472713 8.180574 -6.263177 6.642587 5.4545946 2.8650224 -12.217432 11.311406 16.356342 1.5166713 0.44570577 -2.1169827 15.221445 9.652797 -2.9078 -4.1751556 2.8225381 8.863055 14.38944 -8.856062 -6.5439963 11.346551 -12.88271 0.86783504 6.764471 -0.07628873 -14.049475 3.9816885 -1.0261714 -1.03856 10.658801 6.656095 10.951111 -7.9902573 -9.214179 -0.91327953 -10.473405 -5.6964393 3.4952793 -8.298822 20.786543 7.2290545 -4.815383 -1.6533816 0.3798538 2.15774 8.318344 -3.203294 0.86407775 -2.6580427 9.529065 6.9491987 -3.0046697 -2.6021457 0.73624325 -1.6274986 -2.950915 1.0256497 7.9616756 -1.1148686 -2.564369 -1.7422035 1.2291456 -0.57356125 11.673733 0.8516627 0.5338817 -3.2644646 -1.825337 2.0592403 -1.0245912 -2.2701278 2.7455518 -2.1560643 1.9407775 -3.9921012 3.7614546 8.931314 -1.496442 1.2686625 2.3942626 -2.2357395 6.841417 5.112313 2.7949727 3.8569212 -0.15153739 6.3101764 2.5898144 10.715116 -2.6198575 3.630799 1.1998664 -2.0528886 -0.16856958 -9.548454 -5.985362 3.1812737 -9.171601 -3.9186647 -0.7922467 -2.9412813 1.7497523 0.30566287 -1.4057401 5.6453147 -2.3723402 -3.1528976 0.094798915 2.7863078 6.6751986 0.7105593 -2.3099754 -1.9047133 1.0344981 -4.306905 -3.0999947 -2.2441633 4.611202 -0.4799348 2.7637677 -4.0804834 -4.512362 -0.9929111 7.5152593 5.567121 2.8726718 2.6091113 -1.1834718 3.992105 3.905445 -10.046827 -1.9224735 -2.2212605 -2.6562579 -5.3687425 -4.3461723 4.0740643 -1.8285141 0.69535637 4.7164483 4.462074 6.368441 -0.33094442 1.6398145 1.377233 4.7139707 4.1614666 14.995669 0.1269039 3.4907608 -2.3167949 0.01742465 1.0727928 -2.3970063 -3.4167724 0.74088293 3.8566551 7.659705 -4.3721385 -1.8219342 -3.0930007 6.1329546 -2.6908545 8.145001 -2.5777116 10.776831 -6.098063 -0.71246 -10.247883 -1.6540949 1.5083207 2.4922786 1.5102673	N-[(9-beta-D-ribofuranosyl-2-methylthiopurin-6-yl)carbamoyl]threonine is an N-(adenosin-N(6)-ylcarbonyl)threonine in which the adenosine ring is carrying a 2-methylthio substituent. It is a N-(adenosin-N(6)-ylcarbonyl)threonine and a L-threonine derivative. It derives from an adenosine.
94654	-0.5255922 4.3960896 -3.6691384 -3.904219 -3.7063653 -2.6667027 -5.1399074 1.2512583 0.64130026 0.19455482 4.2749043 -6.531492 2.5437937 8.88094 1.7369858 -2.3329747 3.6692524 0.7417679 -8.905775 2.480156 -2.3047476 -4.0482163 0.5784011 -2.8930166 -3.1346562 -2.510153 -1.6004915 6.323839 -2.7535472 -6.696499 1.143075 -1.649759 0.38529688 6.80296 3.3671703 4.972051 -0.09053983 1.6679239 -1.7548871 0.30126843 -0.22653526 2.2910466 1.384825 -8.053667 -2.6475492 -3.6603525 4.471758 0.13293564 0.5751424 3.4973934 6.686654 -2.7119408 2.5771344 4.6416545 -1.397364 0.4522178 0.48612356 -3.844732 -2.5949254 -0.40069756 -0.28180623 -2.88836 -1.4397945 5.307043 -4.542193 -0.4605013 2.7757366 5.530349 -0.9852182 2.1033387 -2.11454 2.9331484 -4.7190933 -2.9909291 -1.1268897 -1.0973382 -4.8329463 6.2633076 6.9679365 10.51278 2.091207 -1.5252988 0.8753522 5.065624 -0.31923813 -1.2455288 0.6745521 -2.1131136 7.3305607 -3.049923 -4.1294813 -2.556887 -1.1856225 1.0112888 1.0200366 5.3605785 2.401722 2.9743035 -4.1686134 -0.35695535 -3.1224623 -7.2207584 -3.8626468 -1.5587074 3.8540573 0.03190717 0.8045434 -6.489345 -1.9086128 3.6401818 -1.7248455 -3.845384 -4.994103 -2.0749342 4.656206 -0.51700026 3.3348103 -0.14112368 1.3317413 5.0877976 2.7014203 -1.6980729 -4.7802677 -0.71055365 6.2689743 -6.6812506 8.187633 2.2016459 2.45365 2.5692427 5.459685 -1.1724215 -7.720735 1.6393358 6.285806 3.004396 -1.17727 0.097779244 5.4478784 8.320684 -3.5262482 -1.5298159 -5.9658656 0.16965836 5.1974463 -6.8061705 -4.4213223 2.0118785 -5.0481267 0.43492448 2.2878003 -1.6938853 -13.194207 3.6361403 1.3511345 -3.7564619 3.9968188 2.422309 1.8742452 -7.6457233 -0.42232317 -0.20695384 -4.6424236 -1.6189444 1.6709728 -2.916306 7.87317 4.776494 -4.5997615 -3.0907583 0.3391186 2.5877328 3.1121955 0.26609302 0.2985127 -4.8140483 3.0269048 4.6547723 -2.257171 0.2594763 3.7419558 -1.3916485 -3.0349023 -1.0649878 3.6449254 -1.8931426 -7.9070544 8.040576 0.14040515 2.040761 6.4488626 2.2618644 -1.0746887 -4.839102 -1.3873421 -4.398445 3.9257772 -1.471438 0.2831093 0.43499756 0.15364906 -3.2664192 1.3868501 5.6256547 -2.6025553 3.3335536 3.7514658 -2.427692 5.879948 3.5105183 0.57151175 5.050245 1.1840295 1.2309577 4.6685205 1.4125262 -1.1952126 4.6952863 0.65911025 0.17964499 3.329805 -9.263206 -6.0219374 -1.8166051 -7.5959682 -1.3290198 5.1577687 -1.740611 1.6091729 -2.88178 2.93774 8.659474 0.01737532 -4.7010536 1.8178548 0.72235626 1.3624916 0.8386861 2.7446609 -1.8924588 -0.14347821 -1.077219 -3.1489656 1.6159225 -1.7091846 -4.490875 3.3208025 2.703257 -3.7811062 -1.1632946 3.5646706 2.3248823 1.9219992 -2.944782 -2.81623 1.8104758 1.6954194 -1.5931259 2.683243 -4.5999575 -1.0802352 -1.6986678 -6.6121497 3.8074906 -4.06793 0.06395452 -0.002140969 0.6517945 1.0758977 1.7708946 3.1256344 -3.1747959 0.26015487 8.489517 7.071721 -5.10703 4.591271 5.274738 -0.8826038 -3.171433 -7.405319 -4.237447 -3.5603516 6.681728 4.521542 -2.2192476 -0.8366728 0.34188753 4.4434843 -1.4458855 3.9099154 1.661339 8.174244 -4.147558 -1.7714685 -6.943018 0.98268276 0.20378163 -0.16286638 5.6285877	Methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate is a methyl ester resulting from the formal condensation of the carboxy group of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid with methanol. It is a methyl ester and an imidazolone. It derives from a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid.
11347895	-1.6348269 6.0979357 -4.276312 -2.8513074 0.19383705 -7.7534833 -7.490696 3.9874134 -1.4685733 1.6188627 6.0033484 -8.983787 0.048356637 10.169627 4.2736497 -1.8843365 5.0006895 0.35381892 -11.275443 5.711109 -3.827563 -2.8532052 -0.1468256 -6.956935 0.6155234 -1.3881532 -1.072685 7.8864183 -3.3175545 -6.6701384 -0.2989433 -2.2098508 4.629084 5.987142 0.3122685 6.6222405 2.7086515 3.107819 1.0405691 0.90466005 -2.5591106 4.815766 0.8582845 -6.0278854 -2.376169 -2.115155 7.4669437 -4.1675344 -0.048906654 3.4107316 7.082828 -1.5669678 2.9064853 5.0357776 -1.1684266 -1.2251297 -3.5930347 -6.6244383 -4.591411 -1.9704688 -0.03463904 -1.9117669 -0.5684976 2.3723211 -3.8910375 1.0032774 -0.23188964 2.5965273 -0.968293 3.6505222 2.6602783 2.0337112 -4.2416487 -0.593954 -3.5234103 -1.8122871 -6.5434856 6.3404 8.56516 9.477943 1.2616386 -5.868721 0.8176408 1.9933449 -1.1948888 -2.0417047 -0.9470887 -0.99643415 7.3123055 -2.5461178 -3.7738037 -5.240027 1.6597496 2.0693471 0.63317674 2.4141605 2.349667 -1.4789298 -6.205311 -0.34742916 -2.256847 -5.7819986 -6.272481 -2.3134408 2.6973677 0.8049993 1.6023335 -5.936626 1.5725143 2.1414042 -1.2882673 -3.1129305 -5.753827 -2.9097965 6.8569 -3.023692 5.2787027 2.398652 1.6370292 6.0987406 3.0105557 -2.7440073 -4.9648433 -1.7606623 6.8775606 -5.697062 8.118271 4.5333676 -1.1070888 2.7039526 6.0018997 2.0137622 -10.003796 3.7190018 8.276693 3.089826 -2.48116 -3.4043145 3.9618318 8.17576 -2.2265666 -1.6645803 -2.304889 2.789753 10.900447 -7.4831758 -2.7658675 3.751801 -5.943753 2.3609948 8.804283 -4.3784804 -13.141806 1.8658308 -1.5939596 0.791696 6.135859 0.64344966 2.775522 -8.304784 -3.8265665 -1.9905221 -4.6691957 -3.128124 6.8203197 -6.338731 11.6835575 6.569718 -4.568719 -2.713983 0.5581868 -2.1684232 8.372197 -0.72759706 3.9622812 -2.646075 5.4750648 1.9658182 -3.7191608 -0.09830019 8.26863 -1.8474748 -5.311437 -3.324917 4.8486414 -1.0811594 -8.614914 3.3406296 -0.3439982 0.8332671 8.564558 -2.5783272 0.44406796 -1.8317449 -6.292492 -2.2525835 1.7150419 -2.406345 -0.45698902 -2.246666 -0.72342944 -7.48159 0.5343236 3.436155 -0.48101154 1.9489688 2.9145174 -3.7438211 8.122811 4.0995274 -2.2009678 8.354259 2.4527633 2.9955678 6.170961 1.1305182 -2.1393898 4.573766 0.62734914 -3.7175527 2.4675574 -8.801053 -9.192342 -1.4895784 -9.138682 0.029465921 6.413069 -3.147485 1.7506771 -4.747013 3.8905451 11.913433 -0.76078004 -2.7295332 -1.8648412 0.9107912 -1.6427745 0.25172022 1.0530653 -0.66027427 1.244037 -5.1446624 -4.738356 0.93444324 -1.6961018 -4.1309733 5.630663 1.474742 -4.5849404 2.0379205 3.3304505 5.9471593 5.6609445 -1.4480572 -4.9859657 0.86393374 3.3110144 -5.017904 1.5792142 -7.740592 -0.7531756 -4.4351625 -5.4995465 3.5984569 -6.576124 -0.31288323 -1.3285531 1.415272 -0.31384927 4.282746 3.0937595 -1.2252567 3.9607043 9.322176 9.9607115 -5.060275 3.9368594 4.6574593 -1.0451472 -0.42316234 -7.846175 -6.202658 -5.1045065 6.4721446 3.931672 -4.173932 5.2538795 -0.5921592 2.8234026 -2.3301196 3.888689 0.3274294 7.4213166 -4.898117 1.5109097 -5.620205 1.3194723 1.4559748 0.92513466 5.396327	2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid is an aminobenzoic acid that is anthranilic acid substituted at position 5 by a (1-methoxy-2-methylindolizin-3-yl)carbonyl group. It has a role as an antineoplastic agent and a fibroblast growth factor receptor antagonist. It is a member of indolizines, an aminobenzoic acid, an aromatic ether and an aromatic ketone. It derives from an anthranilic acid. It is a conjugate acid of a 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate.
11005253	6.9644246 6.991676 -2.3931131 -2.6617358 -6.8431196 -5.0305223 -6.425178 -2.03033 4.5932474 8.747999 11.188391 -8.450047 -2.6128762 15.944069 3.5653772 -0.90787166 17.331118 -2.9903817 -14.359573 6.0443387 -1.058491 -14.429078 -8.866258 1.8765901 -11.145039 0.9208753 0.10370984 17.919323 0.012419559 -7.640858 3.936346 1.0033873 -2.1470118 8.695122 14.1939 -0.42567474 -1.9757931 5.660692 -3.2748594 -2.7052054 -6.4951324 7.531407 13.613065 -7.2982793 -2.1234443 -4.79658 1.0618931 -1.3669102 -0.37289408 7.413363 8.290169 -8.588484 6.34725 1.2708263 4.465961 9.906423 -4.366651 6.7250867 -3.5153713 -1.2504506 8.2175865 -7.710976 -5.4585447 17.147884 -5.974904 -2.842102 5.198023 6.4643564 3.824986 -3.7618337 -6.8104734 1.2462779 -10.009955 -0.5056698 5.0459447 -4.828217 -5.197001 15.818679 5.5369396 8.971381 -5.817579 -2.446741 -0.6236337 10.09903 2.541486 -6.504609 3.4703512 -7.653046 15.302369 -5.5416017 3.5994887 -0.557757 -4.619397 3.7264307 -2.519896 6.1479664 3.3291554 5.422279 -3.9608042 -5.4933205 3.209954 -14.116979 -9.478505 1.2714754 7.4939804 8.015934 -6.1564035 -13.736095 -4.8794656 9.577812 -9.0814705 5.8773355 2.271259 -2.3747985 10.922747 -6.9621277 0.28896278 -1.7089462 7.862586 9.803266 3.47498 4.476116 -5.027166 -3.893102 10.757886 -16.20294 13.750248 2.2069912 -4.1628137 10.115179 2.3276813 1.9036436 -12.36246 6.3690953 12.797248 6.3124676 4.897934 4.0068045 11.77334 12.462921 -6.635493 -0.945858 -1.4114277 4.406011 5.4326963 -8.388928 -9.051882 8.226046 -6.2779255 -1.7965769 -3.7847433 -0.46942884 -12.208898 3.511176 5.3923845 -1.7621149 8.044555 6.476184 9.265348 -7.298147 -9.286921 4.134058 -6.1283965 -4.917739 -10.692681 1.0928344 15.418914 7.309974 -11.983202 -5.941117 3.7121954 10.42942 1.9910312 2.6673515 -5.376582 -3.6060262 -0.8522363 9.99328 -1.6271459 3.706405 -5.884217 4.3394394 -10.322099 -0.94742846 3.1345787 -2.6419685 -7.4015317 2.4715564 3.1449578 1.148489 7.0907974 5.939029 4.2948728 -5.637374 5.582074 0.5913834 8.940111 -2.905423 1.8465574 6.0490065 2.759773 1.1132874 4.464571 12.111098 4.3369694 4.7640963 6.591819 0.24054676 5.2375536 7.5887556 0.9364109 -1.71726 -7.020613 -9.8331 1.5868962 3.520619 1.0430402 -2.3327804 2.2906325 3.4909663 5.4528394 -7.9629064 -5.849438 1.0116416 -1.0034069 -10.762077 -2.9892156 1.8269031 3.0422432 7.364624 1.9491644 2.2390587 4.5331583 -3.6984713 1.2440162 4.1554255 5.7079616 -1.614427 -5.1500244 -11.7681675 -7.1778383 -0.145183 -7.543026 2.018025 -5.974912 -3.786996 -0.88908124 5.8543177 -4.9934464 -8.054004 1.9604013 2.9108999 -4.325619 0.1126189 1.8719412 10.55557 5.047078 -7.306693 3.018792 0.032020345 -9.759724 0.64886725 -6.5021353 -1.0380214 -5.8019385 -4.2192836 2.0220664 -0.25920674 6.1478534 -1.963489 1.3660537 -4.416779 -1.9888847 12.140534 8.864634 0.09312117 -1.3115329 1.3458085 -1.0837356 -5.7899537 -14.859718 -5.197186 -1.4717491 3.4988587 1.0192816 -7.915912 -11.699589 -1.0044568 12.386473 4.1998544 5.0212145 -2.6683211 17.782217 4.2021766 -4.6609097 -17.367268 2.9868016 -4.208217 1.03091 10.180084	12-O-acetyl-16-O-methylhyrtiolide is a scalarane sesterterpenoid isolated from the sponge, Hyattella species. It has a role as a metabolite. It is a scalarane sesterterpenoid, a gamma-lactone, an acetate ester and an organic heteropentacyclic compound.
3083600	-0.46847606 0.46418738 0.56426245 -2.2182286 1.4901047 -3.5182536 -2.6384025 1.5472835 -2.4715962 1.2451535 3.6531322 -4.8618 1.6580818 4.66533 3.3749502 -0.48071882 2.137604 0.34488136 -4.8415394 1.3917148 -2.4035501 -3.6240413 1.0796036 -4.447829 1.2085947 0.70751595 -0.12100068 3.4008546 -2.5029812 -1.5745542 -0.6957478 -1.4841272 0.77760565 2.1137261 -0.3065047 1.920889 0.18652621 1.7766639 0.1483359 -0.2534488 -1.6594411 -0.8833626 0.8087112 -3.4398687 -0.0317173 -0.6117505 3.4892247 -1.2991766 1.5761414 4.248134 2.4382284 0.6526751 0.9486926 2.1035523 -1.3123285 0.95529014 -2.5341563 -2.0713475 -0.89705503 -0.6699881 -2.5983028 -2.529857 0.0084713325 1.991797 1.6068666 -1.0324527 -0.11724051 -0.68430585 -0.5481366 1.7054131 1.7767774 0.021809 -1.0645964 0.66940475 -1.5851058 -2.229291 -2.2326617 4.7736683 3.0703764 2.399233 0.9466423 -1.2688746 -0.16154186 0.6512983 0.5060096 -0.207413 0.68626034 -1.1873479 5.2278194 -1.9136434 0.20447809 -1.671742 -0.47609478 -0.92448205 0.98616827 0.31494156 0.63858217 1.0074272 -2.380229 0.6026913 0.74717677 -2.4483652 -3.4347465 -0.80369 1.5128422 1.4222667 0.23746243 -1.9121667 0.793766 0.31292015 -2.2962468 -1.3527629 -1.8680074 -0.66435623 2.6636353 -2.1420834 1.5887094 -0.6787158 1.4936447 3.7039738 2.7376704 0.120753914 -2.5442128 -1.5734705 4.084404 -4.0665145 1.9308363 4.035528 -0.3263867 0.7038877 2.319175 -0.11798112 -3.944359 -0.76662564 4.9489055 2.5696633 -0.46372348 -0.7187429 3.7800698 2.890106 -2.811988 -0.21567294 -1.2028916 1.6541669 5.0558095 -4.860123 -1.027908 0.10620162 -3.4949884 1.948084 3.8762379 -1.4504212 -6.686498 1.0146253 -2.165474 1.7098081 2.9228013 1.2901633 1.1154724 -3.7328331 -2.0362642 0.046880916 -0.77415717 -2.3795424 4.1878414 -1.209537 4.6388884 1.6610794 -0.7883376 -1.5972115 0.26070476 2.1952531 2.824464 -0.22178917 0.69112355 -1.0528779 3.0393338 0.94863397 -3.1543105 0.07017419 2.6114016 -0.1942283 -4.493169 -1.216975 3.5244207 -0.5353206 -2.4937701 1.279138 -0.39963365 2.3200614 2.8376048 0.8093235 -0.20088236 0.19813442 -2.7123594 -0.32362092 1.6590598 -0.04434038 -0.08953006 -1.2208631 0.6596732 -3.7041905 1.2571678 0.93205357 -1.9156433 -1.1556734 -0.672544 -0.8461369 1.6917702 1.5517478 -0.8558905 2.66629 1.0223786 -1.3234776 1.8588388 0.007753182 -1.4705389 0.8777713 0.03601215 -2.0079536 0.12798554 -3.1219738 -3.3071423 -0.23703727 -4.3407717 0.036026087 1.9677262 -1.5295513 -1.3916754 -2.8368893 1.5009855 3.9181862 1.1513993 -2.0048928 -1.3817382 0.78488946 0.056633268 0.80324864 0.9665853 -0.8921449 0.40228367 -1.4454166 -0.68803513 0.44796807 1.2176807 -1.0043359 1.4775448 -0.3558535 -1.4024351 0.9550067 1.2496039 3.2951076 0.27604806 0.7530097 -1.4108937 -1.1880884 1.7834183 -2.0204022 -0.6520728 -3.4721923 0.8325961 -2.3470135 -3.450285 1.3073466 -3.197281 0.21403956 0.25496826 -0.43550068 1.2969863 2.4358563 0.5615516 -1.9213449 -0.14332262 4.8976784 3.9911463 -1.112109 1.1938475 2.56805 1.4112128 -0.43151173 -3.1709888 -3.2639966 -2.2674322 2.481736 4.3598495 -1.4067067 2.5034842 -0.7272085 3.6173642 0.9685479 1.6225091 0.86455905 3.1908083 -0.9971597 0.82502794 -3.2459817 1.3698549 -2.0286167 0.64221483 1.8222096	Divarinol is a 5-alkylresorcinol in which the alkyl group is specified as propyl. It has a role as a semiochemical, a fungal metabolite, a lichen metabolite and an animal metabolite.
10148744	-9.826468 19.487782 11.574715 -2.6609347 2.1716568 -57.913292 7.3879776 -0.9403471 34.650185 13.834327 0.010076135 -14.055723 -26.63655 14.904946 14.801185 -9.107487 15.207962 -26.999905 -67.9988 33.016533 -16.907257 -45.363106 -33.86367 -15.519406 -25.132679 5.807872 9.731069 18.487642 4.1311393 -19.15679 7.467511 -6.6108503 9.09705 26.23769 47.89561 1.8426754 -15.29089 30.811354 8.514192 1.181182 -30.776737 13.7076235 -5.0915303 3.3690214 -9.831437 -0.40270987 -2.6804233 21.625196 -3.8190196 61.963337 22.24 -9.406623 30.339157 6.8349395 46.100056 -0.6115728 -10.776025 29.782795 -10.902667 -7.6754518 14.317165 -21.164686 4.583028 15.768278 -19.703886 1.3980882 14.964352 10.811914 -1.3194175 -21.143099 2.8023279 13.760613 -33.149002 12.147605 -1.2753227 -19.413176 -51.922955 31.772175 -1.7525091 7.252192 -30.198246 -21.947882 -17.206373 9.318448 17.883062 -8.297235 26.248785 8.571347 25.123432 -9.431553 -4.5259767 0.811029 -0.468806 13.528537 -6.7554717 -13.814618 26.75176 7.6847777 -0.36376816 -10.830729 29.314556 -2.114581 -41.21491 -2.416901 24.987398 10.976979 -5.572177 2.61458 5.326811 17.449036 -22.642887 17.744888 9.107531 -5.1727095 42.71793 -28.12212 -12.2974615 16.98941 29.873991 24.553413 26.86886 10.181953 -32.848618 -10.961637 21.7414 -57.377167 49.628544 24.752045 -35.46965 25.213007 1.0187818 14.4855175 -39.14599 51.163784 61.65447 12.434037 13.837842 -10.319239 49.32147 40.69303 -23.52164 -1.3712358 10.121809 14.908134 65.77747 -25.977623 -22.032335 49.486294 -37.45899 5.8356066 24.54691 12.493311 -29.153732 13.099318 1.3825309 15.681854 54.180416 30.694656 60.02034 -12.754745 -56.321095 1.7321838 -27.845518 -2.5234802 18.215 -8.662004 81.15503 24.110607 -34.715294 0.6154707 23.58095 32.98379 25.610136 -6.303543 -9.702778 0.04809031 42.10891 40.334553 -10.4539175 -7.9750032 -30.289392 6.888229 -28.891758 1.9668093 3.7173076 -9.711793 7.0856705 -23.164797 10.909703 -2.0505402 20.815708 15.415226 8.199246 19.129683 2.4885554 21.337463 5.959165 3.372782 6.948278 7.5626206 0.47839704 -6.087731 15.847935 40.358868 14.643884 -3.496118 -5.033292 1.8669323 -1.7864735 23.187218 5.70819 -8.511417 -21.165716 -11.514036 -14.537953 25.90279 -8.232394 -0.5466741 15.190588 -16.282984 -6.018128 0.7047326 -4.542729 28.540169 -13.124304 -26.782282 -28.572258 11.287675 11.451581 16.927423 -1.2299848 7.359546 5.97621 2.7185502 -5.8274693 5.468656 30.58856 -3.013063 -41.77176 -18.528849 -7.4875255 -2.117885 -0.20043895 -9.6525345 24.069622 6.414679 5.2672653 -21.098232 -8.838208 -5.221314 10.781766 10.269451 -17.731777 16.316849 17.246387 23.947044 0.9514367 -42.868034 -18.267962 10.076232 -19.165583 -20.460125 7.0669956 -5.177263 6.295725 -12.281836 20.311491 18.654408 31.335655 -8.300094 3.1706057 1.7645983 5.5881743 4.221095 44.64543 40.63681 -6.0373507 -20.038685 22.741251 20.254148 -0.4926682 -6.797251 8.1215515 1.6084609 29.56037 -27.078571 -16.268446 -10.194805 35.789265 9.432234 18.500755 -19.059635 51.587368 -5.3555512 13.593941 -46.132904 -8.633528 -10.286067 25.685255 12.237828	Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc is an amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is a glucosamine oligosaccharide and an amino heptasaccharide.
70698235	7.479498 9.052498 -2.7499094 -1.9850292 -5.341267 -2.461583 -5.9077315 0.50874853 1.0303531 3.3887064 10.829886 -7.5759673 0.099830896 11.874954 1.6227951 -1.3897544 11.519976 2.9016945 -9.199457 4.556604 -2.4140806 -9.626785 -6.4360833 -0.6729138 -6.0209465 -0.9750865 -2.4169836 12.17483 -2.7390196 -6.8306947 0.7305723 -2.093571 1.1352764 7.918096 7.533222 1.3078871 -0.8807583 5.480278 -3.2210608 -3.8649619 -4.0369844 2.3376234 10.096287 -7.0629473 -1.36761 -2.010743 5.3988175 -2.5903761 -3.0154383 -0.18902615 9.939659 -6.7479763 4.7065935 5.0875993 -1.9779952 6.96772 -3.0590658 2.1229706 -4.6904507 0.16135429 6.8556557 -2.8569417 -5.896508 11.587045 -3.4243517 -1.6055019 4.307976 7.3989325 -0.6759635 -0.94229287 -5.0737214 -1.7633394 -4.708122 -2.767574 3.8252306 -5.8802376 -1.5109022 12.661234 11.1973095 9.072588 -0.38648945 -5.0915933 -1.2451041 9.694062 0.71769464 -8.065705 1.256462 -6.841493 12.164003 -3.7794333 3.3154495 -2.289102 -5.2557244 0.7542421 -3.7674885 9.40421 2.094928 1.2748554 -7.233785 -1.8099213 -0.23929095 -11.5747795 -8.6394 -0.3429277 6.636876 5.9915075 -1.9766041 -10.851661 -2.812491 8.201741 -7.9979033 1.4876871 2.0856702 -0.9488363 10.693963 -3.7410715 -1.4993471 -5.4703984 6.6525187 9.706559 3.2715278 1.113904 -8.633342 -3.8851504 13.285509 -12.54863 11.909147 2.9260926 0.68298066 8.866555 0.9212579 -2.7595456 -11.446415 2.911551 11.522083 5.959442 5.4757648 -0.38818097 6.370189 10.999282 -2.1680074 -0.28200248 -0.117627814 3.9611883 5.395617 -2.860388 -8.986361 8.845375 -3.573544 -1.3093176 -1.2315243 -1.3660604 -13.14639 -0.45860052 2.6672654 -3.18202 5.405521 2.0890107 1.6088245 -5.3030033 -2.2145708 2.5185795 -8.420614 -1.8152263 -4.765044 -2.803719 13.005298 6.6224113 -9.294207 -9.047212 -0.41928363 6.178095 4.038831 -4.1813383 -1.2892091 -3.0046122 1.2989118 5.839241 -3.289531 6.561196 -2.1401286 1.9396849 -9.403523 -3.263066 3.4266052 -1.2918553 -10.239908 7.6273046 2.8108716 1.4919195 9.3527565 5.9722776 1.2232878 -5.641831 -2.3596134 -1.3430573 8.98961 -2.9641817 0.8502531 2.893879 2.4408073 -4.3186817 5.1194367 9.602014 3.855032 4.5066853 5.8229074 -3.638599 4.7141137 7.2492547 -1.1978385 5.3960876 -1.4667596 -4.597294 7.597696 -1.4346977 1.1147758 -1.6753129 -2.5402408 3.242887 8.892565 -12.34281 -5.1861444 -5.066595 -3.9777672 -8.841959 5.1788316 -5.3441334 4.2865644 0.59395 2.206493 7.052529 6.046312 -2.0461037 1.8023887 1.9195999 -0.53968406 2.239119 -0.78853834 -8.013673 -0.24743277 -7.550136 -9.844791 3.278394 -6.5878997 -5.9970284 4.436579 6.3799953 -6.532526 -3.0196197 4.4242606 6.5010133 3.5009277 -1.4775609 -3.8060935 4.958053 6.868181 -7.1371913 3.0109766 -7.2601986 -4.9346285 -1.9540396 -8.371577 2.2495632 -8.43225 -4.9626327 0.3571363 -0.7193539 7.277327 1.7016046 5.7635074 -3.7490199 -0.97419345 15.467868 11.320515 -4.8941617 3.5697513 6.576129 -3.633377 -7.187829 -16.199955 -9.05452 -7.3840585 6.440943 4.715709 -6.874581 -7.1591363 0.9407409 10.256628 2.8967881 6.1854544 -0.36092037 16.491602 0.45237273 0.87384325 -10.2806225 4.2909675 -5.062325 2.3678741 7.80827	Citrinalin A is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid.
241903	7.5121064 12.297951 0.978254 -6.0573044 -10.458029 -14.880346 -16.333736 -4.6076484 0.37117428 7.479599 16.913288 -12.670591 0.53461194 23.509594 4.955162 1.6930017 22.180243 2.4200995 -15.362855 15.384567 -4.416087 -6.0186625 -10.869554 -7.60596 -7.192793 -5.5272818 -1.8856467 22.164461 -5.455661 -9.687186 2.5691264 -8.141874 -0.3941213 13.380522 10.606389 -0.34876558 -0.9410584 14.920078 -2.6307805 -3.6473951 -6.598037 10.176327 12.739409 -12.042949 3.2213063 -8.407227 4.9755497 -5.048172 0.14092124 3.8319876 15.289422 -13.481595 4.594753 5.140192 -4.4049053 6.7261515 -7.711549 1.5361614 -12.276063 -3.813405 6.981911 -5.2710567 -10.947932 26.074705 -3.6034129 -5.710294 -0.97334474 3.441853 1.7425859 2.8676968 -7.112808 0.6433773 -7.6932564 -1.2635989 5.2655168 -5.1991525 -8.209936 25.023663 14.199506 19.896217 -1.2462287 -8.797628 -2.7398539 18.153463 2.7852397 -13.822789 2.513473 -8.825304 24.595293 -9.142417 2.3131895 -1.6055259 -4.4320784 2.956287 -4.601454 16.36038 -3.4307842 2.1710908 -9.7859535 -2.3727047 0.43840313 -16.39352 -16.345007 -1.1199933 7.8200846 8.136624 2.8144796 -21.628479 -8.342466 16.946968 -3.6260116 -2.1666765 -3.7464266 -2.9725695 26.459578 -8.596141 1.6444602 3.2301774 10.769043 9.838022 3.4799857 1.574619 -11.24369 2.8171005 21.354229 -23.994892 18.443111 10.742163 1.9325343 15.245631 6.798354 -1.1428088 -28.35556 12.746469 24.03455 9.946004 3.5517724 1.6743888 14.044453 17.230396 -8.828041 -1.2721277 -0.5611936 1.9379576 13.902479 -11.902611 -12.727889 11.106764 -5.440431 6.204971 2.102421 1.2337687 -24.508835 3.2064328 1.2796273 2.4958067 8.362317 8.674195 12.991556 -10.565225 -14.488706 -1.6318963 -14.532372 -7.849317 -2.9938378 -9.245498 27.66778 13.129444 -19.2809 -4.665388 1.1727415 10.73256 10.322258 -0.55727524 1.0374904 -2.1272511 6.534387 14.398277 -9.330983 4.1701746 3.641771 2.52801 -14.317198 -2.5225508 12.147816 -9.29671 -17.080435 12.748627 -0.9759357 5.807252 17.70011 2.85169 3.408788 -7.7844195 -1.3692323 1.8122302 16.464384 -5.1326833 2.893125 7.0602617 10.494163 -4.137993 5.7001963 9.126298 9.764539 8.1426735 10.118511 -1.7262173 8.68978 14.813282 -1.0304344 3.2503943 -2.177893 -6.1420245 11.68325 2.5883558 -0.48180375 -2.051006 -1.5909197 3.6752515 12.9048815 -16.442202 -7.0713153 -6.4084587 -14.911598 -8.407941 2.628526 -4.8085427 4.2512918 1.9093406 8.723017 9.890752 5.703972 -6.4392796 2.4728396 6.0820475 -0.93724227 2.1864603 -7.8675117 -9.134697 2.0314686 -10.164244 -11.7198105 2.5755043 -10.799864 -9.674393 2.6292737 7.00219 -10.207633 -3.2537537 9.119903 8.411557 7.7033873 -2.394741 -2.3639219 6.550822 3.1030855 -10.2574625 3.9980588 -9.174356 -7.8446946 -4.775246 -14.458518 1.0409511 -13.913669 -4.5425 -4.3660264 -1.599986 8.271641 1.3882155 6.1514325 -10.609138 -2.8145266 23.682924 18.73881 -9.189998 0.26445886 7.56175 -7.9866815 -9.806875 -26.115232 -9.585535 -19.369913 10.581269 6.3321953 -9.088424 -0.4132447 -1.2793787 11.018707 -1.0726615 8.689199 -1.666079 30.739824 -6.4248004 0.95397794 -17.790346 1.1687771 -6.268874 5.597805 17.10908	Vincaleukoblastine is a vinca alkaloid, an indole alkaloid fundamental parent, a methyl ester, an acetate ester, a tertiary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and an organic heteropentacyclic compound.
86289433	-1.7982948 5.170025 -3.2795153 -3.6879303 -1.8173838 -9.263959 -4.061403 1.9613476 2.784577 1.3181192 6.4816446 -9.15691 -0.9792375 10.257242 5.0714993 -1.4362385 5.9517674 1.5990219 -13.481039 2.8144917 -1.6951537 -9.977378 -0.3897707 -6.273667 -0.4117303 0.7298752 0.53369504 11.1355295 -2.0703688 -5.0932255 -0.20295568 -2.1990943 3.3766704 5.1208005 3.8325005 3.5109055 -2.4634259 4.41378 0.8395873 -2.973061 -1.7341388 0.97326875 -0.5126653 -9.427543 1.7169263 -2.814257 6.4102407 -3.0358062 2.2148006 8.514228 7.826303 -1.4794822 4.9394875 6.1864514 0.7150018 2.8265123 -7.0130515 -3.6550467 -2.421112 -1.8329799 -2.5998757 -2.674092 -3.5810168 2.53059 -2.5892937 -1.0352331 4.915578 4.925487 -2.2048333 5.287916 5.255458 -0.35035455 -2.7641575 -0.4897068 -2.1237211 -6.570878 -10.32917 13.241049 11.034856 9.480022 -1.6439918 -5.829675 -0.7974552 1.6427588 2.232039 -1.3869405 0.19589335 -2.8638294 12.358731 -5.956622 -1.3859591 -3.1604078 -1.6842422 -0.1969864 -0.6851903 1.7510952 4.7284317 0.7112919 -3.4500358 0.48655117 2.0296884 -9.146458 -10.739022 -2.3357291 6.0825768 0.7405937 -1.3404989 -3.5624862 1.8598434 1.5420676 -5.349323 -1.8814516 -3.1807683 -0.749424 9.856809 -3.9557474 0.40195468 -1.4840149 5.0575495 9.771618 7.32169 -0.25524706 -6.8125806 -3.6290963 8.799962 -10.722251 9.976909 7.0737624 -4.7663016 5.1732903 4.7548065 -0.038143605 -10.99702 2.1533213 15.685438 8.18404 0.9353859 -2.0379195 8.56271 12.120385 -5.808646 -2.4598713 -4.9278927 5.352671 11.699271 -9.401884 -4.6221623 3.3233163 -8.545529 0.8891896 9.186146 -1.7862406 -17.648724 3.2014012 -2.4829943 1.8522384 10.679842 2.9287722 1.2092693 -8.880115 -6.718695 2.1965919 -3.5498695 -3.911271 8.601916 -5.069006 14.3846445 6.362144 -5.8817706 -4.2390766 0.9226683 4.62154 7.3909445 -2.7055135 -0.7956021 -2.4996755 6.6655445 4.9116654 -2.6612685 3.8545704 1.6915787 -1.4256328 -11.413156 -5.2449284 1.8627764 -2.6889296 -6.454228 6.2937746 1.2929307 1.2692405 2.796586 4.0783224 2.3225489 2.6281064 -7.5428143 -1.9258924 6.0052686 -2.166049 -0.40437818 0.33383518 -0.108731195 -9.775736 2.3043134 6.188101 -0.23463409 -0.44210398 -1.1621456 -3.4236016 4.284156 1.9547287 -0.28089905 7.6334033 0.9700482 -2.6555378 3.6584365 1.6268102 -0.20203722 2.9291646 0.83856833 -1.9682236 2.328893 -6.819488 -6.1264176 1.7234719 -8.314203 -3.0547132 5.2296877 -3.9890788 2.2971747 -5.308875 6.234305 9.188988 4.1551347 -3.5364978 -3.3184357 -0.21515992 0.8968351 -0.031000737 -0.42972866 -5.447006 -0.3425939 -7.6966968 -8.370688 0.31015575 3.2701023 -4.1043735 4.872106 -0.09307897 -2.2083967 -1.0489547 4.513705 7.4688554 1.7158778 2.4385543 -1.9883317 -0.74259555 4.6891184 -7.544842 0.5347651 -6.544997 0.8203699 -9.500376 -5.141804 2.6430914 -5.7242827 1.6603379 1.6422025 1.6728858 1.9346651 2.5103846 2.036309 -2.6514566 1.362059 12.532389 11.227036 1.7487472 3.77764 1.436423 2.8188019 -1.3971349 -12.200739 -6.434538 -5.0303717 6.359178 9.407596 -7.308326 1.2669402 -1.425813 10.90752 3.4993217 1.0602472 0.31238467 10.621707 -2.3491774 4.2011113 -9.515256 5.6741023 -2.865306 3.8520286 7.9979706	(2S,3S)-versiconal hemiacetal acetate(1-) is a phenolate anion obtained by deprotonation of the 8-hydroxy group of (2S-3S)-versiconal hemiacetal acetate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (2S,3S)-versiconal hemiacetal acetate.
216328	-2.1409461 2.6962996 -1.5681021 -1.5275288 -1.5927662 -6.465343 -3.827911 0.09979367 0.71952224 1.0731652 7.765197 -7.2052355 0.28856993 10.945891 5.9296517 -0.5516697 7.2092156 0.855955 -11.757645 4.138074 -1.027096 -7.4415293 0.6351195 -2.7108364 0.5332798 -0.4866485 -1.4007311 8.751249 -1.8452698 -2.609453 0.63244784 -2.179142 3.667131 4.96408 1.3830601 3.3292398 -0.4796048 2.7961109 0.062830344 -2.7759333 -1.270162 2.1618433 0.63671 -8.08212 2.7463677 -3.0411134 6.1142187 -4.461746 2.1309495 4.6769624 4.965573 -2.0716164 3.0328166 3.6821866 -1.5115529 5.45786 -6.4874663 -1.8344957 -2.9505377 -1.9687327 -1.2951056 -2.2283242 -3.557066 4.271422 -1.2947571 -3.7068043 2.8147347 3.957604 -1.824573 3.5266392 1.8865505 -1.0860841 -1.326461 0.7480843 -0.63853824 -3.148676 -5.1930437 10.316604 7.558302 7.389504 0.3047946 -3.7476172 -1.0862999 1.6204282 1.1077746 -2.4097915 -1.443627 -4.7330465 9.601554 -3.8959835 -0.7496626 -3.9943504 -1.9013646 -0.44121802 0.83713377 3.696525 1.7471855 2.2180297 -4.1365476 0.11123493 0.37969318 -9.42702 -7.4035606 -1.6120213 4.8477654 2.5644956 -0.8353168 -5.894828 1.3565391 0.3993284 -4.7727637 -0.5265651 -1.1087966 -0.9936155 7.8435073 -2.9208462 0.2140902 -3.3851402 2.6493828 6.6523285 3.5752487 0.70244503 -4.102527 -1.3077097 7.775507 -7.509854 5.488357 4.283872 -4.3516665 3.3754735 1.113135 0.9065685 -8.211029 -0.5546746 10.900177 6.157418 -0.06986144 -1.0975542 4.2695813 8.975576 -3.695369 -2.2637289 -3.2183824 3.8185928 6.3994083 -5.8518457 -3.995127 -0.18962306 -5.3165364 -0.19624455 5.383474 -2.049667 -13.803312 2.7270103 -2.6998112 3.0287163 5.2155304 0.192497 -0.7282251 -7.0926504 -2.77469 1.1542243 -1.5938913 -3.212372 5.564146 -2.9086962 9.72887 4.5259953 -3.3573723 -5.917909 -0.66337466 3.3077686 4.676599 -3.1014805 0.7513148 -1.5051786 2.723084 1.9493287 -3.2291422 3.9083693 1.812789 -1.1481915 -9.021294 -2.9776819 3.8717287 -2.2462218 -7.256028 4.2443075 0.066581994 2.2581005 3.6672516 -0.34399122 1.2170753 -0.69628537 -4.0208893 -0.9515324 5.2348466 -3.3002467 -0.86737984 -0.91314703 3.1069355 -5.5497684 2.7588403 3.9006262 0.15568905 0.3031738 -0.07087858 -1.843615 4.2282557 2.7484248 -1.0021331 5.029594 -1.0716946 -3.4105246 4.5509076 -0.035261832 0.114497714 3.7352698 -1.2817065 -0.313871 3.1903179 -7.044947 -3.963847 -1.4288383 -4.001685 -3.299201 5.1018105 -2.6559494 1.6158088 -3.4693131 4.186065 7.326343 2.2209058 -2.4797645 -2.5324874 0.6110492 -2.12098 0.5394982 -0.33383742 -5.370196 -0.17362365 -4.4180903 -5.8036504 0.35056633 0.548734 -2.3471918 2.028908 0.74083287 -2.3372543 -0.6881235 1.735505 5.0160823 2.7543752 1.027407 -3.544093 -0.39048424 2.8419833 -4.0207195 2.0455208 -4.438837 -2.1470523 -5.9212227 -4.6990547 4.21473 -6.062489 -0.09427607 0.27023393 0.5295075 1.0477262 2.6008515 4.1986976 -3.7995174 -0.15843745 11.0331335 7.770027 -1.480272 3.8663485 5.9014072 1.2177982 -2.5369635 -11.003954 -5.9050984 -6.064379 6.1953936 5.5467443 -5.3378315 0.9096566 0.1425873 8.415477 1.5835394 1.3669524 -0.04465452 8.886981 -0.88141704 0.5112489 -5.891019 2.284097 -2.9591029 3.4087589 5.3471723	Fonsecin is a naphtho-gamma-pyrone that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2, a methoxy substituent at position 6 and three hydroxy substituents at positions 2, 5 and 8. It has a role as an Aspergillus metabolite and a marine metabolite. It is a naphtho-gamma-pyrone, a cyclic hemiketal, a member of phenols, an aromatic ether and a heptaketide.
1551050	3.4338863 9.765862 -3.8006475 -2.8744333 1.9772007 -6.5884876 -12.592311 3.8525932 -10.6345825 7.7886515 10.669848 -8.388113 3.1617332 12.075462 7.5164347 -6.302278 4.832751 3.4095986 -11.132365 4.9952326 -5.82061 -1.9541872 -1.0383 -6.241669 0.5150105 0.16464713 -1.233697 10.221167 -2.4409397 -9.843112 -2.3416424 -3.1299517 0.9419968 3.0557845 3.104089 4.713185 4.2052917 2.472097 0.33870947 -0.9797089 -2.123791 1.0904317 6.6119637 -5.311244 -2.6929238 0.4707843 8.688758 -5.238416 -1.643503 -1.4946451 8.817175 0.4603194 5.070415 3.3468485 -5.8505964 -2.4180255 -5.6328816 -7.0651684 -4.6134496 -1.2846661 2.8088105 -1.18452 -2.7537265 2.2682197 0.22584152 3.8126047 -2.7196815 -1.2401905 -2.8507118 -0.14974615 1.3112298 -0.6947228 -2.7069457 -0.55511594 -1.3262955 -2.5100548 -3.8184593 9.227861 7.4203053 8.616336 5.84114 -1.9935288 2.0857706 4.289414 -3.4788342 -1.2745178 0.31116948 -5.0891585 10.498803 -3.9745193 1.002737 -6.221874 1.9801419 -1.7598121 1.1255171 3.8747745 -2.142765 0.20840925 -8.657083 1.2538104 -5.0475826 -5.3517704 -4.8964124 0.39284354 1.3872899 3.8764787 2.3660066 -5.020279 2.1834471 3.446559 -3.7485664 -3.0943475 -8.478654 -6.3206477 6.500263 -1.4556657 2.7594442 3.4390917 1.1282321 9.676589 5.0157228 -3.6609592 -2.819303 1.2405057 10.690116 -12.275641 6.448809 7.7542596 2.1768115 4.8452806 8.212694 -1.7705858 -9.227722 1.4987391 7.7164545 4.1732645 -1.1976657 -6.116351 0.5118023 7.0301824 -3.134353 3.37011 3.2480764 3.3616247 12.317982 -6.707939 -4.586234 3.075493 -5.436031 0.45845234 9.8926525 -9.742711 -13.639205 2.6336892 -3.5272887 -3.5235548 -0.4531839 1.0667915 3.8550265 -7.699402 -0.108742416 0.7776497 -5.538238 -3.6762326 9.0576 -1.2903781 10.983834 6.4441857 -4.3820243 -1.945168 1.0821233 2.0934606 5.9994106 2.2710621 4.44779 -1.9936103 5.9008465 -1.4254913 -8.193112 0.68739796 10.2061405 2.394912 -7.8470826 -5.9830937 3.984986 0.9997871 -12.262104 5.1607537 -4.720827 0.1662937 9.880946 0.17391376 -0.90252733 -2.0346115 -2.9445806 -2.3411217 5.686406 0.26830366 1.2109953 1.590211 5.136876 -12.54295 -0.2056354 1.134865 1.1911753 2.4785182 1.8653915 -7.6136312 8.1904 1.3288643 -3.227385 11.041052 5.6521983 0.8242781 7.188451 -0.28008178 -1.7674913 0.9038868 -1.9705166 -5.0953126 4.5229325 -9.074435 -8.53547 -5.847826 -8.98397 1.7782792 5.0148106 -4.338786 5.3495946 -2.4031165 5.933735 12.05179 6.359477 -3.7340794 -2.287661 -2.4394336 -3.3125236 -0.38040903 -0.118498854 -6.0358305 -2.0043266 -9.232278 -5.430603 0.9094894 -4.1844916 0.5092945 5.9524508 0.7291442 -7.5282187 4.409741 2.9427898 10.221348 7.4916577 -2.109797 -2.7296503 -2.2013657 5.95366 -0.9698888 -3.6638935 -12.255351 0.6766294 -3.4932203 -10.047317 3.1682734 -7.222094 -0.2768693 -0.60047406 -0.27600703 2.3683045 6.420252 1.970477 -4.4463563 1.173545 10.093928 8.544757 -2.6618552 4.0637236 9.925781 2.1263309 -3.1816034 -8.467294 -5.4959445 -5.010034 10.191056 5.5474615 -0.3273103 5.0721307 -1.2977988 4.9060364 3.3779948 1.1649868 4.9677672 7.3227515 -2.8345602 5.2751245 -3.247853 2.858972 2.9202158 1.4844512 4.5703764	Pinacyanol cation is a cationic C3 cyanine dye having quinolin-2-yl units at each end. It has a role as a fluorochrome. It is a cyanine dye and a quinolinium ion.
29232	-4.8843575 8.358636 1.4124254 -2.4905221 1.2436202 -22.8058 -3.632161 1.9055899 9.485976 2.939605 6.3088837 -12.041983 -7.369552 18.573322 11.435957 -0.9455787 9.171236 -5.3187566 -31.115547 13.26083 -8.695017 -17.631008 -6.420939 -8.9019 -5.846022 2.3180687 -1.160989 11.33389 -1.0503273 -7.207674 0.89063525 -0.73175 6.968599 10.2547655 14.374666 4.466464 -3.0902245 9.453998 2.6138752 -2.530444 -10.379435 3.6991615 -2.825031 -6.508974 1.0246099 -2.332378 8.266521 -0.2881112 2.766448 23.361887 11.1606045 -1.7650131 9.565279 3.3878725 10.180761 3.4744463 -9.942193 3.004524 -4.9702253 -0.9206632 -1.2213992 -8.203346 -2.3283472 4.6585994 -4.625609 -1.1136792 4.04948 5.5508604 -3.1259573 -1.7185409 5.1818743 1.5072138 -7.4967604 5.064793 -2.0022843 -8.856426 -19.190298 20.127087 7.178329 9.808954 -5.935721 -10.223022 -2.206458 1.942015 4.886449 -2.2949474 6.353843 -1.2786087 15.259072 -8.111769 -3.1238058 -8.731086 -1.1899498 0.81458056 1.8716669 -2.376727 7.940841 2.9520142 -3.7986245 -2.0613742 6.323586 -8.679928 -16.812353 -2.2637768 13.700055 5.2201962 -0.88543415 -2.845424 3.939805 1.2912345 -10.433149 2.6011941 1.0291635 -2.1321342 19.120415 -11.094833 -2.3551342 1.2429752 11.349378 12.128555 12.12088 2.1960742 -14.3358555 -6.2396107 11.949298 -21.736814 16.14568 11.440649 -15.409499 7.4199405 1.1630927 3.642924 -16.4606 9.86169 27.69798 10.606079 2.1529794 -7.274829 13.846679 18.283184 -9.615517 -2.1681018 0.5315177 7.034294 26.635433 -11.016096 -8.0651245 11.655286 -15.681732 2.0381768 17.073046 -1.0595194 -21.136847 5.6521196 -5.2952294 8.084714 19.206125 7.1232147 12.3851385 -12.154015 -14.188613 2.5051491 -7.597482 -3.3699787 14.411762 -4.280177 31.631817 9.730544 -7.803316 -4.5865993 6.5073786 10.597094 11.785927 -4.7749567 0.4102128 0.16412961 12.9815035 8.579192 -6.008587 3.8456619 -4.7224026 -1.4003251 -17.335917 -3.8228989 4.273307 -5.2519283 -3.4069073 -1.9823227 0.8808161 -0.28917027 10.19494 2.7162426 3.1953106 5.7704926 -6.2396646 4.0299006 4.6678276 -1.3330525 -0.71155584 -1.5214468 2.3383238 -9.334451 6.6902046 12.240075 2.2459528 -0.6602134 -4.997602 -2.1326523 3.9871156 6.9737177 0.16969967 4.9425397 -5.7919793 -2.552977 0.018445998 7.1159425 -2.0067322 6.1071305 2.0956578 -9.213066 0.38684165 -10.539612 -5.3400707 3.8835547 -8.324729 -8.91839 0.4991621 -2.5169852 6.630293 -4.3690963 4.2533092 10.781856 6.6735244 -1.1568083 -7.515678 -0.6084187 6.6583214 1.3481094 -9.480404 -7.646783 -2.6510565 -9.660781 -7.688475 -0.4263345 9.429275 -0.30970734 5.2843633 -6.6421285 -4.1612153 -0.6297703 4.161587 9.4864235 -0.3418391 6.216251 1.7366586 6.97109 2.5090415 -16.839651 -3.9679556 -3.3990028 -6.37629 -7.9487705 -4.1539726 4.951841 -6.714495 -2.9780934 4.9501896 3.1237915 7.0060444 4.9445076 4.2621713 -2.672091 -0.46052393 11.367828 20.645535 9.091576 3.8852775 0.14333072 8.137286 3.7121446 -7.892984 -10.892023 -3.135382 6.9345055 13.102376 -11.059358 -1.6281205 -4.9271617 16.794302 5.3190713 1.5905972 -3.4004934 19.850504 -3.810492 6.1626043 -13.766443 0.82886946 -6.453903 7.183752 6.5763006	Cyanidin 3-O-rutinoside betaine is an oxonium betaine that is the conjugate base of cyanidin 3-O-rutinoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3. It is a conjugate base of a cyanidin 3-O-rutinoside.
222656	-0.7737532 2.3107445 -1.0747678 -1.3045461 -1.2979139 -4.361732 0.6132133 1.5747578 -0.6852902 0.69404054 0.24832252 -3.0558362 -0.029675916 -0.5586262 -0.4566154 -0.64369434 0.66916996 -0.4173194 -4.6615095 2.5695746 -2.308476 -3.7300305 -0.29340756 -3.2213862 -1.2948779 0.20712349 1.3842964 1.7426966 -1.419136 -2.5486 -0.57240915 -1.5624431 0.5319395 2.852593 1.1735628 2.7916777 -0.6303033 2.6347747 0.1098713 3.5545259 -2.041017 1.142824 -0.22891808 -0.30004337 -3.12713 0.63842744 0.045088522 0.9610112 -1.1027757 2.660348 2.0104637 1.6457994 0.74798214 2.1445808 1.6299757 0.56493086 0.4172919 0.92951095 0.42313707 -1.2886243 0.36488265 -2.7036824 2.106555 2.5777636 -2.2134216 1.1774006 2.31673 0.6676192 0.4879672 0.36011016 1.7782875 2.1982393 -2.083093 0.32517573 -1.1300033 -1.2517675 -1.8586109 0.5574196 0.5992327 1.7427949 -2.278816 -2.3458402 -0.5406234 1.7556309 1.5589845 -2.755497 -1.0038314 1.9195458 2.2838502 0.076408684 -0.23527655 -0.23690562 -0.08688472 2.0797877 0.015844982 1.2805204 0.14971668 -1.0797315 -1.8557549 -0.47734186 1.3664353 -0.22909398 -2.328941 -2.8478243 -0.53688276 -0.6404872 -2.8166056 1.2831641 -0.5590345 1.0543911 -1.2680432 -1.166382 -1.9193373 -0.09251742 -0.03677769 -1.0380589 0.5596906 2.3452837 0.7192079 2.2498307 0.6387407 0.76094496 -2.2955894 -1.4619651 0.21395513 -1.1676587 2.9902897 3.6291645 -1.6820815 0.060538307 2.3210557 1.0513885 -2.6455293 1.3579504 3.034774 -0.05994399 -0.76791245 0.032368943 6.144555 0.16397348 -1.2964952 -0.10051482 -0.48943898 2.4919963 4.31799 -4.596041 -1.4360619 1.6744088 -0.8623823 1.0226203 0.55013895 -0.8966176 -3.4926383 0.73615116 0.7024742 1.1461991 4.126206 2.2523367 3.057426 -0.39247054 -3.883976 0.6949735 -0.43883634 -1.6421804 0.051621735 -2.0649278 5.145434 1.2264777 -1.7701992 0.5655486 -0.012550317 2.6126301 2.1411257 0.4257688 -0.63305527 0.16058421 5.024758 3.3313644 -2.4308615 -3.154216 1.4562281 -2.0617096 -3.8862545 1.3041708 2.4134772 1.2683297 -2.2582355 0.02545175 1.8306806 1.7915354 3.607264 3.0682702 1.3961451 -1.3536637 -0.55210185 0.9344688 2.1951485 1.3058419 0.6634096 -1.3721561 -2.6688542 0.3546827 0.7338518 1.8639741 -0.46995446 -0.68642914 1.2184302 0.46606985 2.1835592 1.8883567 1.7371106 0.39640343 0.2622884 -0.47930363 2.3088455 -0.26719278 -3.2488704 -1.6192157 2.8423998 -0.6906554 -1.0565474 2.4273047 -1.7847993 2.8953354 -3.768135 0.11309579 -1.6755663 2.9949067 -1.9327314 1.6025058 0.99521405 1.6110924 -1.7082599 -0.68730044 0.62763584 -0.0825663 1.5207535 0.06654685 -2.4053118 -1.1525446 -0.12716635 0.48944303 -0.26511317 0.315861 1.8231244 -1.9034388 -0.66665137 -0.55437016 -2.2608302 -0.2523704 3.2788756 1.1489147 -1.7296418 1.576724 -1.0241997 -0.597469 2.605342 -1.720313 -0.0021465719 0.23904401 0.4131176 -2.9874465 -0.051555034 -0.9276693 -0.6583481 0.7608743 2.092086 -0.7109932 1.8240333 -2.1740339 -0.19525659 0.60139203 0.85937506 2.0669703 2.429854 1.3770325 -1.7305766 -1.5876582 -1.0622028 -0.9138097 -2.408293 0.6170243 1.3131717 0.3561418 2.4254866 -0.9064382 0.38465467 0.063076496 1.9742473 -0.04149373 3.5819566 -1.9768677 2.589551 -2.3975086 -1.0653596 -3.307416 -0.19943619 -0.8134815 3.2714677 1.5328208	(S)-malic acid is an optically active form of malic acid having (S)-configuration. It is a conjugate acid of a (S)-malate(2-). It is an enantiomer of a (R)-malic acid.
16203645	6.1045356 13.137603 2.1137419 -3.2756665 -5.7621408 -26.951323 -6.541212 -2.7965543 18.867521 14.543078 6.289658 -8.621673 -16.138407 22.87473 8.83556 1.7936515 22.778969 -11.222083 -41.689053 19.32486 -12.4141 -29.761232 -23.68636 -3.0683193 -23.232944 5.614673 0.76985216 24.94149 3.6338603 -13.0035305 7.8144307 0.740184 1.5135542 17.594849 36.465942 -5.713283 -7.6038666 18.033787 -7.0278883 -4.751432 -23.581425 8.712948 12.171481 -0.4697869 -2.3905034 -6.109059 1.5932885 5.327955 -4.0022607 31.159582 13.898064 -13.37573 18.772602 -4.3719053 20.872622 12.841999 -8.59951 22.161516 -8.071555 -0.44968084 14.225458 -16.705442 -3.9529872 25.88658 -10.674559 -8.442079 8.360208 12.185261 4.1976056 -16.745617 -9.887588 7.1563945 -19.41825 7.158614 8.668085 -12.554565 -23.203104 26.071398 3.9663146 8.740973 -16.571278 -8.218676 -3.7943714 13.998481 6.422247 -13.489203 16.608328 -5.3565693 23.212934 -11.497023 5.057071 -2.608615 -6.5083733 3.1170092 -8.954403 1.1249323 6.4446883 4.639471 -1.5802402 -9.843582 14.253564 -13.810713 -24.649824 0.59736234 25.941782 13.414532 -9.229289 -9.939044 -7.6052647 15.849088 -17.969997 11.236554 15.76802 -3.6352417 31.418676 -19.92843 -6.3045444 5.430635 20.71881 15.470953 12.527691 8.869357 -18.36972 -6.441515 17.255438 -38.82866 30.403131 13.013809 -22.875296 18.389616 -1.4061579 7.0723634 -26.498932 23.528963 36.71529 8.391462 14.858911 -0.20436099 23.161062 25.862028 -13.391766 -0.30224675 4.395048 6.7499814 21.504087 -9.174893 -17.56553 26.353943 -22.270325 1.4658833 5.352882 5.990613 -15.649268 5.9724975 4.1532936 4.9170856 28.912842 15.958751 28.565243 -11.086349 -29.820465 0.94213766 -16.483545 -3.9108825 -8.574168 -3.7829473 46.19125 13.888308 -21.070084 -6.4459476 10.391696 18.716755 8.324084 -2.181517 -9.398323 -1.559802 11.368329 21.929438 -4.8154 3.7523925 -20.253517 7.9462056 -21.70049 1.1565042 6.341968 -4.718687 3.0741875 -11.437553 6.973711 0.21909401 14.89283 12.195636 6.6494102 2.1247425 7.818388 10.709387 9.172531 0.20026585 6.5629144 8.707147 8.105977 4.388425 11.994672 25.84831 13.971705 5.173821 1.0113828 0.22142448 0.39661932 16.183372 4.9103703 -7.492247 -17.69345 -14.095812 -4.713161 14.396672 4.3522015 -3.736539 0.2602508 -6.108351 3.4886234 -13.480386 -2.573047 10.487092 -2.2564101 -21.29591 -17.641014 3.6656616 8.035794 10.592379 0.95618975 -0.31975627 10.501455 5.0798254 -2.5613906 5.573871 16.320044 3.0871859 -19.305365 -17.55536 -10.472597 -4.6684 -8.6816025 2.744715 4.7909307 0.50633216 0.5514587 -2.751778 -5.6033063 -13.804877 7.304381 3.0981603 -10.977345 12.840038 8.80968 20.187319 5.6774673 -22.977716 -6.8481803 9.356129 -19.455238 -1.9251918 -2.1832943 -0.94108135 -4.1138577 -11.947473 7.951911 -0.016884223 17.640432 -0.9079039 -0.044961408 -4.2020144 -4.9261465 5.2748637 28.91829 13.404455 -3.2494884 -9.66041 1.181434 1.7482084 -8.660982 -11.547068 3.637894 5.43881 8.22253 -21.858456 -25.086916 -9.696973 25.772541 9.322879 4.408359 -13.179113 38.054104 -0.81565887 -1.8853569 -31.137754 -0.038862944 -10.33126 10.562797 10.383036	Convallasaponin A is a steroid saponin that consists of (1beta,3beta,5beta,25S)-spirostan-1,3,17-triol attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-6-deoxy-beta-D-glucopyranosyl moiety at position 1 via a glycosidic linkage. It is isolated from the rhizomes of Convallaria majalis and exhibits significant cytotoxicity against human submandibular gland carcinoma (HSG) cells. It has a role as a metabolite. It is a trisaccharide derivative, a 3beta-hydroxy steroid, a 17alpha-hydroxy steroid and a steroid saponin. It derives from a hydride of a (25S)-5beta-spirostan.
53262354	8.249552 20.533537 6.5249104 -8.564663 7.1400914 -24.639074 -4.498731 16.528097 4.1506085 13.574102 17.235146 -15.416766 -2.5828106 6.8075705 5.1628757 -11.206687 4.243223 -0.9030421 -31.907661 12.044879 -23.004946 -19.497784 -17.657112 -17.740622 -17.016584 7.827944 4.6234303 17.628344 -9.037312 -16.298338 -0.8788061 -3.730679 0.9675905 16.450407 19.446983 9.172192 3.249937 20.351093 -1.1267821 6.579524 -14.630425 -1.2957809 -3.8735278 -8.199559 -18.687664 1.4174014 7.9403267 0.24509236 -3.6640668 9.132697 23.120821 -0.17905901 14.15843 10.6431675 18.985836 -6.349662 4.555138 -1.9879256 -9.479857 -12.518139 5.9701896 -14.200158 10.612173 14.706851 -1.7394503 -0.5149815 8.399387 0.59928495 5.186499 2.088643 0.51087266 7.4785643 -20.383406 8.147223 -2.8857045 2.7080464 -18.216602 7.9796467 6.326787 6.314294 -10.105943 -11.286719 -1.2960649 8.258997 3.327966 -3.8676226 13.920839 9.401684 17.797005 -8.288518 -3.9384341 0.14736924 5.903868 2.7657287 -7.5276027 1.5385146 14.655994 -1.8398038 6.210247 4.0977645 10.696815 9.2831335 -11.37512 -2.4734206 -3.7620223 -2.7946727 0.075269446 -1.1044801 7.3076973 22.854122 -19.522337 -5.048069 -13.335205 -2.4349275 15.796185 -0.029806957 -2.974311 1.1254016 14.999433 13.3885145 20.621433 -2.2811003 -26.034878 -1.1555676 11.387654 -24.029108 29.331049 17.926807 -2.4858103 20.694502 14.976427 -0.5898704 -18.345 19.103199 24.995274 0.8777073 7.8286185 0.18265638 28.60936 14.2582245 -2.1806674 -6.747989 3.2562587 17.395987 28.448612 -24.166548 -4.101978 26.949444 -22.274588 3.535962 14.870677 1.6018484 -23.907421 2.0994277 -5.8266625 5.0098515 19.186367 21.800138 23.849133 -10.310837 -14.80859 2.9853523 -20.67369 -12.350953 10.386281 -12.409885 28.172426 12.021419 -19.099325 0.32060754 7.445713 14.66297 10.953785 -6.944346 0.804556 -6.707795 25.507847 11.464473 -0.935543 -9.456797 2.0531452 -0.43584716 -8.363361 -2.7455702 12.659507 1.0422395 -3.798973 -2.276221 5.288939 1.5021935 14.760917 15.562937 1.2740264 -2.595524 -7.689673 4.5953465 2.9702542 -2.511661 -2.6097608 -1.7499669 -9.968302 -11.220388 11.437371 18.15627 3.3681023 3.0556312 2.8595774 -2.8727233 13.784028 14.187239 2.3203087 2.4546003 0.55458915 2.6778111 -1.6472622 10.737597 -5.594733 6.5293374 14.105966 -1.330875 -3.0566509 -6.9578214 -8.873169 8.198755 -19.849041 -10.48194 -4.910875 0.51470196 -0.43709043 -0.8214096 -1.3523023 13.673753 -6.203388 -8.0123 3.2405748 1.4557831 20.23457 -4.8731966 -2.758531 -4.7294536 7.839826 -0.14651346 -0.18040243 -7.9109845 14.9937105 -0.5689238 2.9705043 -6.3428683 -4.4927998 -0.2996472 15.2143755 8.246392 5.755804 0.8312412 -2.9609907 7.4347196 6.507284 -19.69486 -5.5120697 -4.174329 0.05502352 -9.13081 -2.4022 -4.5758843 8.442554 -3.066856 5.574679 2.699716 11.770186 -6.8430257 0.09638676 5.3686185 13.821446 -0.25506565 23.533102 6.0327654 -1.1263884 -14.219186 1.7786431 2.9193082 1.3412546 -7.1714406 -9.067905 0.8352916 15.700681 -7.9849443 -0.07908876 -7.9996243 8.504087 -4.8799167 18.22698 1.3853047 16.383142 -7.9020743 4.1426234 -19.947178 -3.2016664 9.314701 6.5593724 9.004068	(S)-3-hydroxyoctanoyl-CoA(4-) is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyoctanoyl-CoA; major species at pH 7.3. It is a 3-hydroxyoctanoyl-CoA(4-) and a (S)-3-hydroxyacyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxyoctanoyl-CoA.
14135916	-1.7348994 8.622271 0.020873576 -6.9285274 -0.81053096 -13.632744 -6.205957 4.447474 5.482419 2.3238432 7.1109657 -14.292069 -2.4870098 16.45069 1.4538119 -6.178372 6.367758 -2.2298973 -19.879257 10.123089 -6.9231205 -5.9201493 -9.545799 -6.1745954 -8.526899 -1.8669317 1.0861106 8.564234 -2.3353362 -8.916367 3.2308328 -0.84105957 2.6073103 8.982249 10.546824 3.7074494 0.22101909 6.2333446 3.3807395 0.32762477 -3.3158088 2.5698385 -2.6441169 -2.8812442 -7.3620763 -1.2090408 4.0277567 0.4793448 2.5276027 8.456051 9.52654 -2.766426 4.344792 6.5877023 6.5155315 -1.5623913 0.07388146 -3.5299826 -6.718654 -4.9441876 -0.10198903 -5.7966404 3.0948398 6.4010935 -6.533515 0.99878085 1.7980975 5.69283 0.6280972 1.1899546 0.37621644 1.9616914 -8.91119 1.0732422 -3.9962366 -1.8720601 -10.823328 9.725978 4.8941917 9.336048 -6.814178 -7.731939 -0.609257 8.007866 2.5885682 -1.5995556 5.551706 3.1190667 9.9129925 -6.966827 -4.8739347 -0.9724952 3.2750878 1.4851525 -1.511661 2.884265 3.8912225 2.145328 -1.37785 0.44298115 1.8363252 -2.921725 -11.293553 -1.3103027 4.052396 0.13601923 3.9116223 -2.7075326 -1.4489489 9.967914 -5.578736 -1.5078366 -5.375316 -3.691795 10.754242 -5.8992987 1.2113338 3.9040542 9.290636 7.5606265 9.620299 -1.0948322 -11.618728 -0.9311316 8.13967 -13.558905 18.492746 7.6861224 -2.7456255 8.809 7.3369856 2.3783221 -13.936348 12.232109 18.268152 2.6127105 3.606823 0.44493002 15.448181 11.886668 -4.0416403 -2.8680997 1.551103 5.84009 16.73677 -8.921619 -7.1577816 13.357072 -11.94541 1.4380075 9.424001 -0.29050103 -17.714901 3.763478 -3.5354366 1.0155754 11.4582615 9.001802 12.327939 -7.4182487 -11.963685 -0.35801685 -13.248157 -6.446049 4.4804444 -10.770555 23.606766 9.093944 -8.064743 -0.61243653 3.2486548 3.9045863 10.101809 -1.559398 1.5248492 -3.4371047 10.479864 8.757137 -3.2640543 -2.38115 3.4544759 -0.72210455 -3.0167642 -0.8477265 7.573105 -5.224436 -4.9150443 2.3757656 1.8101662 0.66888905 12.07901 2.5241175 0.52621293 -3.5822268 -2.1852522 2.4497771 -1.0744269 -3.856759 1.7497233 0.9865515 2.2510936 -4.1705503 3.0002234 8.655713 0.65692884 2.8304896 4.0976715 -2.6715534 8.527795 7.458543 2.5904317 3.1322608 -0.36648184 5.2031837 -0.28493014 8.470537 -1.6022004 5.462674 0.73982286 -2.4279776 0.7959943 -11.87946 -5.9555216 2.13577 -11.003048 -4.4124794 0.4389242 -3.5671768 0.4381227 -3.0549848 1.5953271 6.1183844 -2.7132773 -3.357141 0.09197063 1.7782304 6.7325416 0.7770405 -2.5395408 -0.18465105 1.5745914 -7.2927146 -6.282508 -2.7085273 4.232153 -1.6333964 3.1422687 -2.2723422 -6.185551 -1.1089365 6.965637 6.649483 4.5247397 0.5840671 -0.7859882 4.549763 2.1888032 -10.315673 -2.0380337 -4.1482754 -2.1513572 -6.554181 -4.8944435 4.45662 -1.5536684 0.27156797 0.9832726 4.651525 3.897534 1.624872 1.7950429 -0.6823659 5.224001 5.421802 14.929901 -0.28578502 4.0670443 -1.6291211 -0.67788285 -0.33559042 -6.947034 -2.9467769 -5.628578 4.3533072 8.842501 -4.5859046 0.00610137 -3.6930013 5.9959507 -2.291401 6.84676 -0.9609183 14.9694195 -7.63041 0.75171906 -11.318714 -1.8460312 1.664341 2.1818964 5.190324	Wybutosine is a nucleoside analogue having methyl (2S)-4-(4,6-dimethyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)-2-[(methoxycarbonyl)amino]butanoate as the modified nucleobase. It is a nucleoside analogue, a methyl ester and a carbamate ester. It derives from a guanosine.
11158762	-0.9592212 17.420725 6.7668476 -0.40229833 3.7893593 -37.31572 4.0377655 1.7956651 19.56244 7.9398117 -0.5751614 -12.20695 -16.743687 13.810552 7.5501904 -4.1811037 8.913584 -10.85251 -45.12291 21.52693 -13.218236 -25.829912 -19.479704 -12.450833 -19.28687 9.203322 2.6527326 12.814381 1.0580603 -10.064027 2.2156022 -1.7006885 6.0060234 17.761145 33.66154 -0.27800995 -9.016825 21.959686 1.105345 1.3085184 -21.427912 2.7502477 -5.7523403 0.61860555 -10.401974 0.994176 -2.0042338 11.516101 -2.790682 35.177704 14.429195 -4.192197 16.934074 2.334877 27.578112 -1.5731459 -7.156189 14.469228 -7.916575 -5.960251 6.5260434 -15.612977 3.603675 14.977439 -8.743301 -0.6419423 4.788023 7.272859 -1.1971176 -13.358063 1.5472912 9.486659 -18.650564 9.962537 1.4751852 -9.091607 -27.79105 21.742334 -2.3391416 4.6981063 -15.159164 -13.899098 -8.361061 5.903651 7.222967 -2.7862499 18.007717 6.281139 15.963038 -8.03209 -1.4930968 -0.56061053 0.5450188 3.4176795 -3.4895844 -8.851359 16.372936 2.9231718 3.8385594 -2.8506663 19.431875 3.4553883 -23.848782 -0.5866089 13.533103 6.7473383 2.7611928 4.18948 5.304431 11.13742 -13.424854 11.3242035 4.5441628 -3.0665314 26.167398 -16.012318 -6.5678716 7.5592847 19.300837 15.435448 20.327345 5.449515 -26.965424 -4.8824143 8.688436 -36.976265 29.566399 15.717146 -20.901314 16.34861 4.3931246 3.3754015 -19.559986 26.676142 40.507313 6.524329 13.37895 -4.9937825 27.634174 22.10546 -15.176961 1.5954287 7.4162183 7.542991 41.0645 -14.208643 -15.462078 32.05312 -24.752361 6.391723 19.740944 7.5781527 -17.75807 5.689073 -4.280878 14.220368 34.646446 20.37451 35.65455 -8.43966 -30.59993 2.2124653 -17.70065 -1.551285 12.174117 -5.308675 50.240314 13.700518 -17.211319 0.5232791 15.889491 21.013268 13.755865 -6.1960096 -4.844233 1.4568143 25.015995 19.342188 -6.521424 -4.756626 -18.333748 3.315729 -16.886463 -1.510648 6.7089458 -5.3011346 8.711041 -16.029112 6.892787 -1.5048919 12.972161 14.101437 3.3979855 9.788474 -0.84599483 14.951696 2.8165162 3.4713595 2.5911615 3.073153 -2.1951296 -3.747254 13.212752 22.977488 11.4115305 -3.0540118 -5.7932925 1.6315187 -0.045853704 16.12742 3.1230626 -3.6265538 -13.039807 -7.746421 -8.468486 14.060238 -5.7982254 2.8407438 12.544053 -12.506218 -6.0112405 -4.558295 -0.7256285 17.18695 -11.845207 -19.407948 -20.235264 2.7000709 7.874348 7.74528 0.9867002 5.6966395 2.3781514 3.6563163 -5.126234 1.7997652 24.71667 -1.2432494 -22.149868 -8.899267 -5.593844 -5.351186 -1.1125884 -3.4404078 16.657263 4.1695423 0.65657556 -14.149201 -3.2770457 -2.0828524 6.789905 5.1915817 -9.5828705 12.498729 12.455198 16.659168 -0.5440805 -31.075106 -12.439187 6.8520355 -13.612095 -10.768984 4.5818925 -3.3772166 8.431376 -8.002153 14.831873 6.132756 15.859676 -3.921614 -1.3854675 3.068533 3.6387305 -2.9531448 26.974054 28.247015 -3.3682418 -16.548748 12.319533 9.09661 5.3600044 -9.99199 -1.4023288 -3.0297828 18.586859 -16.09662 -8.390543 -8.932916 19.582073 5.521825 7.7367477 -11.887315 30.018442 -2.6323838 7.989493 -25.16846 -4.0010343 -5.635646 15.870187 8.304315	[alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a trisaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol.
61474	1.976774 2.3869066 -2.5051005 1.6263833 -0.6410118 -1.6581364 0.5862223 -0.23050475 0.9589597 2.525169 4.2827907 -4.023492 -2.6604478 1.7883675 -0.004807383 -5.12072 -1.7228829 -1.9395896 -3.0983438 2.6120982 -4.0819516 2.4734251 -1.5138181 1.3594363 -0.50673527 -0.4513446 -0.06127216 -0.9626741 -2.5943153 -0.30729982 -2.2016027 -1.7551249 -0.19319874 2.3747528 0.75468886 -0.32207292 -0.8533004 3.5743458 -0.5209762 3.6705313 -1.7239 -2.609311 -2.2255723 1.6961788 -0.090755194 1.5801122 5.0510855 -5.994416 -4.3452373 -1.0411317 2.8204021 1.5423541 4.6704865 3.6657457 2.0130496 3.8937786 -1.5838345 1.150151 -3.9677606 -1.5595347 5.808676 -1.2186302 -0.60283345 -0.5560913 -2.2911656 0.9899437 1.8636754 5.4775395 -1.5564951 0.68136317 1.6089981 -3.6825643 -2.6539524 -1.9261339 0.64285016 -3.400126 -0.31814647 0.45854542 6.8493357 4.1457834 0.914577 -3.844703 -5.2422037 2.074027 -1.9021444 -3.8239136 -0.13499552 4.821758 2.91639 3.0233653 -0.81228006 -1.4999574 -4.8186603 0.5129702 -4.229019 3.2443814 6.4954367 -1.6736021 0.21939915 1.9248277 1.4548331 -1.4930388 -5.4053802 1.7596952 -0.7349326 -1.9473553 0.28669983 1.4415958 2.377093 -2.090258 -5.819226 2.7717257 5.2293534 -0.56684816 4.166539 1.7292325 -0.5527274 -3.6962278 -2.2013712 2.00111 4.7420154 -2.1100228 -4.865128 -2.2624357 -0.88424104 0.77178025 2.823583 -0.9186462 -0.2286237 1.7993449 0.2746513 0.32008705 0.3840582 -0.17719644 0.5774926 -1.1843181 7.5251327 -1.1749899 0.84644157 -0.16877216 -2.550123 -0.45071104 -0.24102871 -1.1450963 3.830305 2.4017544 -1.9198114 3.2533088 1.6242 -0.37075776 2.7253103 -3.1872087 -1.017146 -2.3146546 -0.7535786 2.0800865 3.6570864 -0.4838403 -1.8386385 3.910998 0.73337424 -0.122433275 -4.49774 3.07838 2.4148488 -4.2088137 3.2434506 0.23795801 -2.9897592 -0.6768317 2.220928 -0.42126805 2.8963892 0.42345372 0.41990477 0.70471203 3.829013 4.6355844 1.8873913 -1.7060776 -0.20709676 3.791308 -0.6044133 -3.313157 -0.3095912 0.94574195 -1.5113802 2.4681144 6.2042403 0.17883646 3.195934 4.781705 1.1909481 3.6542377 -4.036758 -0.46444118 4.78317 -0.038826674 0.07282424 0.94677955 -2.221035 -5.7789583 4.018525 5.695716 1.1350132 1.3301281 1.4189811 2.2722151 3.4594169 6.7613 -3.7190096 2.2679744 -0.76881766 0.9187405 1.6995544 -0.940334 -0.70914054 0.14216304 -1.1658659 -0.32438892 -1.6480585 -6.7085714 -0.63812065 3.645839 -0.95506036 -6.188381 0.94667196 -1.5115515 3.7232654 -0.5988185 3.8572063 5.6950617 1.1443281 5.1692233 1.3570864 1.4694451 1.0559528 0.8385482 -0.26270574 0.2826565 3.0896966 -4.584253 -4.5704126 1.7948616 -0.5468962 -1.3279141 4.02905 0.41509712 -3.3612523 -2.3694818 0.32412025 2.3022766 2.5102208 4.4170103 -1.9371526 0.8148214 0.22133017 -3.708859 3.8440952 1.1368793 2.688474 -0.20733303 3.5437474 1.326745 0.81882215 -2.4859393 -0.11508464 1.0305568 1.9919121 3.002173 3.392484 0.9019668 3.1652799 4.760165 6.5640574 -2.5334048 4.39912 -0.68617433 -0.57914996 -0.81794184 -2.2233367 -5.035417 -6.307914 3.3497343 7.3148513 -7.174644 1.2543615 -0.7200428 0.3280034 0.5535995 6.9774776 -6.315199 6.6790924 -3.7846415 -0.87679744 -5.5428934 -4.2501802 2.4661102 7.1068864 -1.6091964	Nickel sulfate heptahydrate is a hydrate of nickel sulfate containing nickel (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:7. It contains a nickel sulfate.
9884642	-0.6630597 6.1223154 0.5854403 -4.966901 0.43659255 -8.646759 -6.4301023 3.1109147 -2.5555878 2.8386784 8.967343 -8.179659 1.1076537 5.2357144 3.0290687 -1.7040819 -0.9000098 1.2270213 -10.426056 4.6348467 -6.7847137 -3.9021108 0.83810616 -8.341507 -3.2760592 -0.22617777 -2.0634623 9.630085 -4.5448136 -4.606988 -0.19542015 -3.9717817 1.5464039 4.5532694 2.181608 4.8950706 -0.984991 7.209079 -0.9587516 2.3543096 -3.5523763 0.7192218 -0.42078766 -4.418862 -1.727506 -2.8368099 7.2518506 -3.44183 -1.5313263 4.27728 9.31763 -0.92003876 3.1541264 2.759282 1.2587901 -2.4747517 -1.5467838 -2.9837563 -4.5567956 -0.6253489 -2.840879 -2.9953716 -1.1928822 4.212326 0.7680324 1.4593658 2.53867 -0.5161606 1.5712724 2.3902788 0.7212652 0.93132013 -1.5929767 3.8300164 -4.1974607 -1.8282619 -6.160579 8.13091 6.2304716 5.8473697 -2.062067 -4.8729186 -0.77212894 -0.350386 1.3150501 -3.7919362 -0.7876837 1.4771589 11.175075 -1.3374748 -2.2400925 -3.8666816 -0.092922255 1.8091241 -0.090050444 1.3089867 3.6409376 -2.4868407 -2.655048 2.4469252 -0.45652863 -1.0143813 -3.847195 -2.756018 -2.3977518 1.0999204 0.11535582 -7.3975005 2.7775118 4.6308694 -6.2805424 -2.8625228 -6.0585933 0.5024858 6.152842 -1.329822 -0.78314865 0.5282375 1.9088085 5.467726 5.279709 -0.0683605 -6.749657 -4.1914234 7.0941925 -10.103197 8.026637 8.903629 -1.3071456 1.9558865 4.713239 -3.2846892 -7.5780663 3.2442753 5.050858 4.574557 -0.54085726 -3.882936 5.8649964 3.0203617 -3.2757812 -0.16909489 -2.2589517 3.9819634 12.302242 -9.138126 -1.3645028 6.4391007 -5.1799774 1.7911582 7.310504 -3.2349994 -9.376915 0.80579287 -1.6667819 3.8158605 5.0034614 3.1899745 3.9568272 -4.6899085 -5.2636633 -0.62091315 -5.0738792 -3.356761 6.770479 -3.7080636 10.0895195 7.071012 -6.579075 -1.8166493 4.0365562 3.624905 4.029315 -1.8605102 3.4333084 -4.042407 10.627321 3.7951696 -8.301082 -4.051994 4.923194 0.5853922 -7.1407595 -1.809361 3.6209178 2.6405756 -7.0522947 4.095142 0.21809828 2.7510393 6.2520547 3.6175027 -0.3338998 -2.0839124 -6.3844085 -2.7427049 3.979885 1.1371298 -0.5867212 -0.26491132 -4.144007 -6.4106903 4.244248 5.7121162 1.2414707 -1.2691854 0.12531206 -0.64970535 4.7237515 5.2981567 -3.8301463 1.8582555 -0.08592415 -0.4436838 2.5505385 1.9187306 -3.4425652 3.3302076 1.9824997 -1.1174694 2.5871382 -4.5415025 -7.868069 -2.283262 -10.330811 -0.6414706 6.243046 -1.584012 -0.2862003 -1.4711765 3.2127292 11.158814 -0.4659441 -4.0430408 -0.43596533 1.196648 0.57109743 1.7307878 -0.08798059 -0.4652985 2.3899584 -3.5667503 -0.9621757 -1.3721128 1.5415758 -1.3065087 4.455257 -0.1637297 -6.1137624 3.4488523 1.2533374 6.2709255 6.868177 -1.6872342 -5.923958 -1.1214352 3.295374 -6.394844 0.69784826 -5.625693 0.6316986 -3.8858097 -2.3260746 1.5179 -1.4826171 -0.9255949 -2.9445481 0.90393174 2.442139 2.3136778 1.3186003 -3.1445863 3.477562 7.652342 12.625892 -0.9446532 3.8459826 0.52649766 3.2795272 -1.0060138 -8.140313 -6.8901086 -6.9602027 5.4884167 7.78695 -1.8216506 4.0178995 -2.1712334 5.2898192 0.7179897 6.045719 2.9890668 7.702314 -5.412922 5.2232428 -5.531179 -1.0088289 -0.60695434 2.9814603 5.0440993	Naproxcinod is a carboxylic ester obtained by formal condensation of the carboxy group of naproxen with the hydroxy group of 4-(nitrooxy)butanol. A cyclooxygenase-inhibiting nitric oxide donator that is metabolised to naproxen and a nitric oxide donating moiety, effective in treatment of osteoarthritis. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a prodrug, a nitric oxide donor and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a nitrate ester, a carboxylic ester and a methoxynaphthalene. It derives from a naproxen and a butane-1,4-diol.
71493	4.2259693 8.67695 -3.6877053 -3.1020622 -0.5677462 -4.3295074 -9.762579 0.7234394 -7.393347 4.059241 6.3945775 -5.61928 1.1355883 7.016541 2.1102097 -0.5410307 4.0364566 1.8801643 -3.304504 5.0476437 -3.6528509 2.002555 -3.562013 -5.781658 -1.6911541 -0.36157772 -1.7111231 9.637227 -2.1320543 -6.106954 -1.137655 -1.4609503 0.08746067 3.5673954 1.9594572 -0.21647349 2.34022 2.2853987 -1.2075654 -1.2699118 -4.993137 2.0136213 7.669261 -0.6988775 -3.601254 -2.855225 8.368342 -6.457631 -1.4079144 -2.9805655 6.020214 -1.3038449 2.6781282 -0.82128596 -3.1202235 1.2915478 -2.2777514 -2.0527256 -4.8807287 -1.2319299 1.9223319 -1.0885991 -2.1336374 6.7366767 -0.61691386 3.9780543 -2.769739 -0.4226847 -1.6468546 1.365721 -1.333953 4.5920563 -1.2863312 -1.6821103 -0.41905198 -3.0413327 -5.1318994 7.528206 6.987025 7.031698 2.6398413 -2.394755 0.37935054 4.788305 -2.0435197 -2.9394128 1.8502951 -3.5953484 12.686014 -3.217405 -1.7251215 -7.1437073 -1.6853175 3.5002782 -3.166728 5.2368593 -1.8073516 -1.1009824 -7.104608 1.6696142 -1.2219297 -6.552082 -4.958266 -0.48256406 1.0907068 2.568811 -2.4616854 -6.5605793 -1.036236 5.565585 -2.0457284 -2.8022306 -4.411447 -2.4806721 5.0454493 -2.6902952 1.3030543 2.5106614 0.5000553 6.377369 0.2998697 -1.8620802 -3.3288252 -0.060834855 8.801003 -9.930546 8.026148 4.876444 3.2763155 4.448111 4.6311727 -2.5215552 -10.022721 4.3720856 5.27344 3.0610974 -0.02223742 -3.7632327 -0.026577353 2.974401 -3.2905178 3.0707579 3.249602 2.180321 9.046849 -4.8199677 -3.1151602 5.569977 -4.445445 3.0860708 6.3438945 -7.5662847 -7.5259185 0.32164866 -1.7051446 -2.363915 -0.4542731 0.71169263 2.5693312 -7.0561304 -0.75859344 -0.34204388 -9.043397 -3.726283 -1.5824559 -3.6651568 11.680479 5.42508 -2.4659464 -2.4660432 -2.1554089 -1.1165549 6.690472 2.5609212 3.1647828 -3.2285185 2.1089814 2.7572732 -8.520468 0.41168103 6.90404 2.7450957 -5.4748006 -3.6892152 4.023301 0.6684964 -7.255003 5.2707777 -4.093332 2.0102139 11.417439 0.6397226 2.6930504 -3.4818892 -5.057382 -3.158762 3.4926658 0.10172619 0.09855494 2.1255972 5.410709 -9.153545 3.3070867 3.6705933 3.7151523 1.7756218 2.032373 -2.556359 4.1423006 5.9764595 -0.058539003 3.5141165 1.2530228 3.1034253 4.6303096 2.8493009 -2.3798785 -0.5051434 -1.5793579 -0.7707347 7.3630548 -9.116099 -5.2135773 -7.231789 -7.8244243 -2.527618 4.267468 -4.790979 1.2362132 -0.27187866 5.190264 8.334234 3.9091773 -1.3324893 0.34304506 2.8341322 -3.955614 1.7666821 -0.7537174 -0.9463309 -0.13145041 -8.591054 -6.2693133 1.1556954 -6.216484 -1.6374956 5.6968713 2.0381567 -6.0967703 1.3732505 3.3506365 10.5788765 6.5328827 -2.925253 -3.669356 2.6045773 5.584423 -3.364317 -0.9389156 -8.576274 -2.1332104 -0.15162824 -6.7528915 1.6670399 -5.912598 -2.6635826 -3.9498217 -0.06310494 3.7548964 4.8152795 0.60400873 -3.2910714 2.9927151 10.577077 10.729652 -7.9780765 0.23278448 3.3719792 -5.242657 -5.2031565 -9.515417 -6.5623345 -7.885411 5.5261345 2.5727806 -2.848016 4.2700686 -2.5815377 2.2122638 -0.64351255 3.2212746 2.4054654 7.2402363 -2.7279258 4.0798106 -6.362944 0.5599262 1.4506016 0.25561655 3.4653957	Propyromazine bromide is an organic bromide salt of propyromazine. It is a muscarinic antagonist which has antispasmodic potential. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a quaternary ammonium salt and an organic bromide salt. It contains a propyromazine.
49852362	-0.6408108 3.1620502 -1.1349733 -1.7745501 -2.350944 -5.3743253 -0.27966362 1.1978679 -1.1055291 0.09206159 1.9431309 -4.384123 0.1244328 -0.5802725 -1.1973472 -0.30390075 -0.7559291 -0.5820985 -5.9309416 3.1037607 -3.0523577 -4.091423 -0.9051793 -3.0241158 -1.7864237 0.8579057 0.6961896 1.0482975 -1.35822 -2.9362438 -0.22013983 -1.4860842 1.0863552 3.2338035 1.6813686 2.8868935 -1.3769953 2.1735168 0.11996755 4.202775 -2.4417698 1.1488794 -1.0147834 -0.9055657 -3.0255845 1.0865301 -0.24890593 1.1635017 -2.3372116 2.366121 2.6957653 1.539171 -0.8137748 1.6379148 2.3090103 0.9422104 0.418183 1.345104 0.29457715 -1.6381087 -0.6424664 -3.033821 2.5465417 3.7652874 -3.094767 2.0962174 3.0234644 1.6659307 -0.56743705 1.2040224 1.8772283 2.9969664 -2.7059858 -0.7010838 -1.8042682 -1.2761153 -2.1400352 0.49628413 0.100053936 3.3358557 -2.9768906 -2.3689537 -0.44022465 2.5215466 1.4332582 -3.3663201 -0.9639733 2.4458175 2.6706624 0.53281915 -0.5979561 -1.5325485 -0.8410003 2.766327 -0.41936085 2.3809485 0.5358068 -0.7697207 -2.816175 -0.08491734 2.386122 -0.04346118 -2.1462843 -2.530175 -0.043912545 -1.9526514 -2.6008413 1.6090181 -1.2911553 0.24110556 -0.38201752 -2.6254482 -1.8840234 0.13616154 0.8232529 -0.9087132 0.8156602 2.4481494 1.5933645 2.2649574 -0.02312608 0.37293392 -3.2858877 -1.1357805 0.12374951 -0.84097695 3.6656995 4.3873296 -1.7617425 -0.8267568 2.8089337 1.6970199 -2.940446 1.6278653 3.954201 -0.37619823 -1.1457292 -0.03350866 6.319881 -0.6217891 -0.68738616 -0.07282242 -0.07873669 2.3074794 5.393962 -5.079443 -2.0443797 2.1773317 -0.4924085 0.701405 0.6910436 -0.6878933 -3.5779245 0.97075033 1.3375666 1.8611155 4.5224586 1.8892028 1.9242758 -0.7148525 -2.904494 0.28247675 -0.33991647 -2.035969 -0.09564756 -2.932259 5.959998 1.4766227 -1.3906083 -0.35690388 -1.059238 2.2943225 2.1048841 0.13251951 -0.9897388 -0.17504407 6.516372 3.6772194 -3.0315201 -4.2553163 1.4315419 -2.3039691 -4.647756 0.8706917 2.710723 1.7822921 -1.4894551 -0.7223524 2.6047478 1.3397893 3.4317513 2.962601 2.3670309 -2.3640516 -0.55061156 1.0685446 2.2322705 1.1385989 0.09968435 -1.9861975 -2.7606196 0.6627054 1.1123235 1.3928967 0.3800298 -0.7309343 1.8265398 0.3890099 2.7920375 1.5830029 2.124589 -0.008272439 -0.3628655 0.9908496 2.3911452 1.0750155 -3.173037 -0.4694925 3.4417713 -0.34324676 -1.2596067 1.1968024 -2.0488183 2.4899983 -5.0339766 -0.007129103 -2.7744386 2.0754712 -2.6238317 2.4089491 0.84337187 3.216629 -2.6460145 -0.5255479 0.8475115 -0.24663426 1.098474 -0.44397092 -1.5021782 -1.4012626 -0.44217572 0.32914507 0.094681844 0.6521667 1.3080597 -2.4842489 -1.4979527 -0.97454774 -2.0766377 0.02409248 3.319257 1.4268116 -1.7821367 2.3520904 -1.1475786 0.396082 1.9705127 -1.9875635 0.9590611 1.4910483 0.07058808 -2.878215 -0.14508812 -0.52577573 0.08657431 0.43334424 3.1879377 -0.0100714415 2.2942452 -2.7576632 -0.2146104 0.1662764 0.29785997 1.9400017 3.558053 1.3047653 -0.75220525 -1.7128475 -1.275365 -1.0698773 -1.8897551 -0.7168491 1.0737896 0.8336933 3.3475013 -1.4734175 0.24096677 0.83746547 1.6560495 0.1191653 4.565213 -2.7960904 2.7139938 -3.2639737 -1.7906094 -3.6153753 -0.82915914 -0.20340489 3.154755 1.4982988	3-hydroxy-D-aspartic acid is a 3-hydroxyaspartic acid that has R configuration at the carbon bearing the amino group. It has a role as a fungal metabolite. It is a D-aspartic acid derivative, a D-alpha-amino acid and a 3-hydroxyaspartic acid. It is an enantiomer of a 3-hydroxy-L-aspartic acid.
1433	-1.091645 2.6898513 -2.7681656 -1.3869994 1.6563768 -3.499639 -4.839074 1.7180314 -3.90892 3.2757156 2.7476013 -5.358623 0.9490797 1.6882248 1.1947671 -1.5522213 1.2163358 -0.78210056 -6.218544 1.3851185 -2.2486794 -0.54744416 -1.4279435 -4.1968474 0.04889795 0.2593474 -1.2622908 4.4794283 -2.4048753 -3.117815 -1.0404934 -0.60438216 1.4332402 1.6404698 0.2120281 1.4665253 -1.0864104 1.3857251 1.4601622 0.63136834 -1.9144462 1.0071979 0.18379101 -2.0175736 -3.4625697 -1.969676 2.5650337 -1.4581681 -1.000841 2.8448114 1.9280654 -0.19640577 1.18906 2.0768356 -0.28428432 -1.0444056 -1.4873378 -3.4020708 -2.5934875 -1.7873871 -0.8303788 -0.76570064 1.3245406 2.1829627 -1.0313027 2.0182247 0.19880372 0.49076238 -1.3544375 1.9843185 1.1057054 2.0660863 -3.6976573 0.6535073 -1.5952402 -0.7428862 -1.529983 2.8121994 2.5811627 4.517263 -0.63991725 -1.8882855 -1.2700303 2.4032216 0.11318101 -0.9298597 1.8160734 -0.7199496 4.829439 -1.3145318 -1.2819693 -1.4360652 -1.6203828 0.24317059 -0.22249514 -0.32307172 0.0805351 -1.688128 -2.0913894 0.8002865 0.8544339 -0.30603823 -2.678038 -1.3342788 2.376022 0.084358506 2.6666858 -1.8332138 0.7660823 2.3253794 -2.4975924 -0.84136 -4.097191 -0.9758106 3.5324216 -2.8550568 3.4640234 0.19678256 0.42317316 3.501326 0.678698 -0.5214334 -3.152705 0.14252979 2.5737221 -3.933361 3.0509632 5.2292085 1.40556 1.0500596 4.788873 -0.44728154 -2.7347863 2.568043 2.1610372 -0.26214373 -2.117964 -1.3038337 3.8069966 1.9191008 -1.7463702 -0.6432222 0.533601 2.256567 6.103832 -4.8615828 -2.1614516 3.4254477 -5.7464857 1.7989758 5.038292 -1.6866385 -3.8884556 0.20468754 -1.5017358 1.1705562 3.5469997 2.1355305 1.970307 -3.2227407 -2.4361172 -0.9766772 -2.0683901 -2.489118 3.766298 -2.0964634 6.3427825 2.2699986 -1.2376546 -1.5263517 -0.88437295 0.68253356 3.3738205 -0.09355061 2.0711112 -2.8237796 4.188703 0.87115586 -5.0623956 -3.2673402 3.9828598 -0.6714175 -3.070649 -2.2376568 3.7748644 1.8196274 -2.8896031 0.5125431 0.43817836 0.8605374 6.085417 0.7248399 -0.21325971 -1.3220723 -3.483951 0.68905085 1.1238108 1.3395483 1.0159068 -1.1251404 -1.3971202 -5.856191 0.8327112 1.3125381 0.38256705 -0.35721904 0.2071588 -0.35533214 2.6765628 1.9115698 -1.8703246 4.051168 1.90217 -1.0845683 2.5652132 1.6710197 -2.2051702 1.6479921 0.21311994 -0.62882376 1.441091 -4.6390696 -2.9449096 -0.37764138 -5.8323274 1.5369538 1.9219071 -3.139408 -2.154559 -0.839043 -0.23375227 4.067093 -1.015759 -1.2067796 -0.9167973 2.665051 0.54617214 -0.3323191 1.0787367 -0.17511982 1.3158098 -1.7605625 -0.40407914 0.9910128 -0.579567 -2.2359889 2.4625378 -0.27111676 -1.5503244 2.28376 1.8428074 2.3643155 1.3106747 0.8717245 -1.6631804 1.1589676 1.7145258 -4.1044927 0.45659766 -3.7454734 0.55746025 -2.5618045 -2.9740572 0.4002557 -1.7072027 -0.40462792 0.09901518 2.2976873 1.5572554 2.117621 -2.2288225 -0.115034856 1.0714349 3.8066938 4.67985 -2.24331 1.3006508 2.801224 1.010958 0.65865725 -3.447536 -5.6435633 -2.6370142 1.5636892 4.0339355 -2.625649 2.9666712 0.59645545 2.1876848 -1.0050038 2.7041926 -0.58948714 2.93988 -1.0201982 1.594624 -3.3917727 1.5079314 1.1463088 0.29666147 2.8651772	N-[3-(aminomethyl)benzyl]acetamidine is an aralkylamine that is Nbenzylacetamidine substituted at position 3 on the benzene ring by an aminomethyl group. An inhibitor of nitric oxide synthase. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a carboxamidine, an aralkylamine and a primary amino compound.
70679151	3.4592884 11.889238 5.0805464 -16.159233 3.186898 -20.19285 -4.630371 10.271683 -6.3015885 7.4380207 10.624411 -19.97451 -2.4407063 -2.0233245 -1.21723 -8.011973 -2.4333923 5.962262 -29.122927 3.9826622 -15.327939 -14.154861 -5.246612 -28.109388 -11.000212 16.443737 4.0140276 19.198992 -10.943719 -12.050702 4.5591807 -10.335888 -1.8651862 15.486221 22.187683 12.956021 -12.112042 28.884228 -6.25614 14.674751 -8.475229 -17.919434 -2.9671245 -3.021376 -21.417257 -0.83794004 -5.2516637 9.72981 -1.9500417 22.981092 16.899288 7.4069257 15.028291 10.26976 16.08514 -13.573155 3.1475809 3.3348703 0.58678347 -8.275282 -3.3954217 -25.873508 5.2898664 26.658373 8.685712 1.2544547 2.2354586 -0.24390785 3.665086 -8.896253 -0.019040331 0.46237317 -13.362984 12.795659 -5.0971737 -0.6347061 -9.748375 15.809079 2.2981012 5.8925133 -18.418493 -5.390153 -0.33807015 15.611391 7.059021 -3.7940066 11.269671 7.101992 28.423765 -12.882545 4.1154823 9.912581 10.096547 -2.837 1.4503524 -2.0373235 3.9618628 2.7263427 7.270661 15.375232 15.089668 9.472278 -15.150462 -2.8733087 -10.49645 10.63131 0.07188341 7.513976 7.6087766 18.977976 -13.712388 10.342954 -14.627548 -4.357476 9.192366 -7.2312803 -6.867578 11.206107 16.626904 23.54324 27.080357 10.462909 -18.859322 -0.73409635 10.240181 -37.51892 20.881124 26.606625 -4.889121 14.016405 24.226494 -11.534263 -12.7983265 13.687689 22.15215 -5.569416 9.871705 3.554177 32.70761 2.0850677 -17.290974 1.8020805 4.2613974 12.520661 30.936314 -33.90725 -13.407766 26.633265 -22.152866 2.07472 9.816667 -0.4551704 -17.541452 9.516543 -9.993334 8.437393 17.18585 24.381456 35.349518 -3.2263515 -25.037151 5.952973 -13.086909 -16.70444 17.424856 2.6589513 24.112988 19.4404 -11.385213 13.321426 8.166893 24.385273 -0.4297913 -0.9544549 -7.219591 -2.537132 32.757942 17.198776 -28.290844 -30.094091 -1.5398698 3.899768 -14.413999 3.84002 15.6410885 8.377932 -2.2292922 -2.696125 13.30295 19.521006 8.7081995 27.50571 -5.5509176 -1.3386669 0.14478669 6.5293064 2.541725 14.220574 11.690035 3.1842408 -10.930987 -1.4800106 9.096818 11.749067 6.5991044 -16.433752 0.4527097 0.22631608 2.2602234 3.5159883 -4.7400694 -3.7867715 5.6973476 -19.4183 -3.3787947 3.0238338 -14.39898 -2.1133988 18.81218 -11.047386 -7.7866683 10.395781 -8.799458 12.191271 -37.06558 0.31589967 -15.242046 2.0321035 -12.17541 19.63749 0.41197634 5.191353 -10.105772 -7.7030444 2.7506108 -1.7225649 25.40602 0.73855346 -14.792544 -1.4660035 -4.675518 -7.1504517 7.117205 -6.8370523 13.068523 9.944958 2.5591016 -9.217075 -9.74567 14.908636 13.432678 0.5607569 -4.245821 9.7239275 5.3085895 -3.5511522 12.462405 -19.788788 -16.111801 -4.3638067 0.9822448 -13.152193 -0.8989012 -8.033961 11.73284 -1.0819054 7.2901897 -9.35276 19.429659 -8.162187 -9.283556 -8.412524 -0.7602798 4.476485 10.277319 28.353247 -7.0955434 -8.827219 17.2027 -5.981929 -10.696083 -2.0915828 -5.7667375 -1.8387002 23.821043 5.251538 -1.9334993 -1.8313919 18.500313 13.651851 17.699627 3.3408618 20.130442 -4.0065675 6.8515663 -20.488403 8.641289 -2.1599627 11.682032 10.64262	N-(2-hydroxyheptacosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
9938701	1.4234948 9.913197 -9.802887 -4.4923186 2.0615816 -8.326128 -10.244139 1.2846175 -5.9853163 8.568065 6.4151583 -10.445543 2.4651823 11.504152 0.9765295 -6.9434886 1.990186 -0.20170316 -10.47497 9.222177 -3.41729 -5.120197 -8.231076 -8.068684 -4.9556 2.2173 -1.5687386 5.693141 -4.9900155 -11.313368 -1.7861117 0.99691045 3.7878206 11.989808 5.5483623 6.167861 -2.7337995 1.5019639 1.2346481 1.2841631 -3.9803274 5.990529 1.8853079 5.528624 -6.7977633 -2.0517774 13.360621 -11.482138 -4.136368 -4.550421 11.3654 0.07184204 8.837135 7.103943 4.1999226 1.3857694 -2.382209 -5.069813 -6.3945365 -3.3741512 4.2529016 -9.07599 -0.6287814 9.02622 -8.277253 4.571691 -0.98245794 2.7962608 -8.358871 5.8563995 2.992422 6.545885 -14.542891 -8.259659 -7.3218255 -3.2768977 -16.923443 4.067195 10.013901 11.080482 -0.25359458 -9.190604 0.97627157 7.0154905 -2.952581 3.6556046 3.2933297 5.168521 14.490266 -5.606587 -14.2097845 -7.0729103 -0.7017961 7.949895 -5.729989 4.8280635 4.2966113 -3.3783858 -3.8380764 2.8857932 5.4598494 -12.29248 -11.209313 -3.8157675 5.6622777 -2.9509988 0.53428686 -4.6282845 -3.2072616 12.263545 -3.8140297 -3.1396396 -16.666296 -7.365452 8.634193 -3.2447908 8.729166 2.0994716 2.4244523 10.805329 9.148063 -12.483819 -7.305064 0.48879537 14.238293 -12.339736 22.839548 6.9777555 1.6556431 9.5561285 9.335027 2.2217803 -15.495417 10.790498 17.028477 -0.6345614 1.0636499 -4.1130342 8.426979 8.103807 -4.7795186 -0.067839995 0.7611536 4.9294615 16.375763 -6.6351333 -5.9404984 12.797155 -12.754623 2.3466313 10.771094 -4.027814 -13.525657 1.024219 -1.8119544 -5.6253724 7.093335 4.4970284 6.9871435 -15.063705 -5.630952 -0.71218413 -17.935923 -0.1984113 4.988108 -10.961061 22.593002 8.070171 -1.529926 -2.9622838 -0.61051315 -4.060861 16.50535 1.9419858 3.4052434 -4.56722 10.478834 7.5514274 -2.7029843 1.4194844 6.7004614 0.13936469 -3.396602 -10.582438 6.4817653 -5.5485864 -9.607083 5.1915884 -0.1397724 -3.0790427 24.152853 -1.4514244 2.6957693 -2.8348477 -6.977451 -2.7997265 0.8673022 -1.4829308 0.8102196 -4.135238 1.7896966 -17.476875 2.9524388 7.4687557 1.8659109 4.3196015 2.6949134 -6.2018833 11.778455 1.809031 2.5655906 8.108 10.470249 11.790901 8.449601 12.910252 -4.7258363 4.2421455 -2.0188603 -3.2439408 7.4475975 -15.309258 -7.348291 -4.9536424 -16.551888 -1.6894338 8.563593 -10.2752285 -2.1524694 -3.8858545 3.2195187 7.517712 1.1450502 -7.2247214 -0.799294 3.9759598 -1.5027318 -2.9616914 2.4301271 0.5025471 5.434276 -13.963433 -4.7418356 -2.3009336 -1.3956754 -3.8533387 11.389645 0.44019666 -2.6537976 2.5138545 7.3544183 11.081153 4.1280966 -0.2791395 -4.1042895 5.876432 7.7437077 -5.0303845 1.8314556 -13.4072275 -0.84245783 -6.908309 -15.585056 0.8637043 -5.1432295 -1.7659601 -1.9137859 11.325106 6.090229 7.1692014 -1.1341084 2.4362836 10.225438 13.443952 11.231342 -8.86893 5.7734947 3.1735325 -5.3238335 -2.7258976 -5.73495 -6.8547697 -3.9111388 6.929377 4.749495 -2.98811 7.6937146 1.2761321 -0.072254404 -3.0139341 8.620985 -2.2722628 8.016228 -3.365668 5.6026144 -13.528098 -0.48999223 10.389347 2.7857473 2.872635	Ceftaroline is a cephalosporin that is the active metabolite of the prodrug ceftaroline fosamil. Used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antibacterial drug, an antimicrobial agent and a drug metabolite. It is a member of 1,3-thiazoles, a cephalosporin, an iminium betaine, an oxime O-ether and a member of thiadiazoles.
10953023	-5.946112 15.591388 4.571081 -9.644882 -13.146885 -29.411724 0.89871264 -3.0856802 7.561983 6.912624 9.047094 -8.030329 -10.0716305 0.8484135 1.5582193 4.686108 9.85971 -9.827135 -33.043564 19.646208 -11.310808 -34.37507 -18.411655 -9.813366 -7.735752 5.741443 11.914501 14.5382185 1.3684438 -15.502666 7.8401966 -15.582068 -0.78943217 17.160488 19.8527 10.256412 -9.47101 15.906698 -2.407076 4.861288 -16.116972 12.571455 7.7729306 -2.5723202 -8.200565 -0.10755558 -1.1109283 13.0707655 -13.375613 25.69471 17.269798 -2.7430685 11.969764 8.768507 14.624951 7.080667 1.9765693 26.370565 -3.2810547 -6.225935 15.016054 -14.086075 8.8723345 22.056932 -14.953723 -2.4806304 18.797768 5.416507 1.7383175 -8.501285 1.0776743 9.515641 -23.074772 -0.5694331 -0.38776582 -5.25281 -19.078089 14.644639 6.259165 9.151943 -21.106138 -14.725455 -6.8056765 9.964551 14.367919 -14.266594 10.8862 5.268694 21.377853 1.4931055 1.0551801 -3.2236836 -1.3289474 13.110491 -4.620592 14.151866 12.153003 0.62875086 -10.483765 -7.91076 18.458065 -5.2817845 -22.371218 -11.625861 10.866679 -0.8508377 -15.53283 6.3071136 -1.3607328 16.393324 -12.393289 -2.0049825 -2.7981856 -0.9730209 23.692436 -13.908316 -8.621656 14.052757 14.531018 11.667004 4.2141237 6.9059525 -16.527405 -5.622257 16.312475 -20.98907 20.811544 25.101955 -16.521307 13.053693 1.0451722 16.892149 -34.222584 23.781107 33.66187 -2.9126806 0.46720833 -2.7794585 41.393665 16.897377 -8.236198 -4.189888 0.23392448 13.229048 28.70078 -28.321196 -11.786877 23.727613 -10.445999 0.001250729 -1.5376611 11.349754 -23.020487 9.243742 12.248983 4.6587276 30.68378 18.28525 27.278988 -9.876722 -27.895136 -5.8287644 -16.591227 -3.4370394 1.3797848 -6.9630437 38.05808 9.939465 -21.880178 2.5544736 8.7827835 15.325616 15.672992 -4.4260006 -9.17478 1.2161542 37.091488 32.254936 -12.183136 -8.463869 -10.135352 -5.9515023 -21.004498 13.156002 6.123333 3.5918975 -1.9593233 -1.0642842 11.465759 3.421247 17.172823 12.876006 10.032297 -1.1355294 5.2160406 11.205693 17.275368 5.6994424 7.5225 0.45582697 -1.6394937 4.977832 10.371058 18.851273 8.672612 -2.8235748 8.095388 -4.137289 4.304505 9.565855 12.457628 -2.4461908 -7.681679 -1.09112 3.5317445 10.394327 -10.653366 -5.0408244 13.51052 -1.1801043 3.0476062 6.6283474 -8.76477 20.354965 -20.393328 -7.4160347 -11.136484 18.308914 -5.550875 15.482645 2.9737873 5.9216604 -2.7426467 -2.1420476 6.3099914 -3.2066586 7.460739 3.387147 -24.6047 -19.095928 1.796383 2.9123926 -3.885214 -4.497272 14.187609 -4.6570997 -3.5300932 -5.114844 -10.908745 -0.7370837 14.997825 5.9241896 -7.1337695 11.809697 3.4526427 4.403327 7.146131 -12.841219 -3.803898 5.8355107 -8.277871 -13.299603 3.7460198 0.2830297 2.2046826 -3.6581345 12.120718 6.0085063 19.687197 -12.926235 4.6752663 3.3277767 -6.347291 5.795052 22.473734 20.12874 -6.7949715 -8.272184 4.5254307 7.9930654 -7.585242 5.2039557 6.638562 4.8771567 16.399183 -12.156877 -11.808645 2.2802665 17.508524 2.5748732 19.86828 -22.232275 33.84585 -11.637811 -3.7249947 -35.28439 -6.877115 -7.961058 18.03316 12.575312	Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-beta-Neup5Ac is alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac in which the sialyl residue at the reducing end has beta anomeric configuration. It has a role as an epitope.
10234	2.1848826 6.870435 0.3458771 -4.9116244 -2.3440416 -9.250357 -6.3686724 2.7382221 -1.2035698 3.7075825 11.877989 -9.06825 1.8053527 3.9035273 3.0606942 -1.8318417 -1.6751311 -2.1958163 -8.6603 3.170731 -5.869874 -7.3813 -1.1334623 -7.1334977 -5.7718444 -1.4140593 0.58680004 8.981262 -3.0155764 -4.9519978 -2.134284 -4.4644175 0.82793343 2.9989467 3.4861429 6.336775 -0.9747521 5.744229 1.9961284 2.9512458 -1.6488973 -0.6984117 -1.8482339 -4.1262174 0.07167563 0.98974544 5.780748 -3.2222826 -1.0515172 2.864849 9.14021 -2.9525006 2.858746 6.5779624 3.037716 -1.8884406 1.049993 -1.4477707 -5.6424484 -1.7705787 0.57217276 -1.6434872 0.7154178 3.4258592 -0.6633692 3.499448 5.669268 2.4240096 1.4268603 0.7882991 2.371159 -0.5202799 -3.619925 1.5098083 -3.7050428 -4.416472 -5.4247513 6.0886464 9.86625 1.4187355 -2.4308221 -5.4734693 -3.6369286 2.34301 4.1955085 -5.5037174 -2.380517 -0.32747918 6.817646 1.7428577 -1.9017817 -1.6692396 0.6087955 2.1983843 -1.3413577 2.951389 6.174958 -2.6614408 -2.0768123 -0.5036676 0.9106103 -2.0192776 -3.938516 -2.2817836 -4.8586063 0.28229997 -0.7895103 -5.7168975 4.5276394 1.8125482 -6.9561434 -3.0450509 -5.122231 -0.2233313 1.5745139 -2.425896 -4.719708 2.635624 2.6264744 6.7227163 6.0967903 -0.74959826 -2.2144365 -5.886598 6.5900455 -7.060396 8.651634 7.4557915 -2.7847543 1.9967353 1.2806299 -4.6678905 -9.374944 5.0087123 3.5143995 3.4357085 0.6264507 -5.392524 9.37299 4.362505 -0.04437916 -1.6037102 -4.488336 5.178868 9.337441 -9.4990425 -0.4670826 6.315846 -2.7635942 0.4452008 1.0036035 -2.1304202 -9.579153 -0.75504917 3.3919725 0.04119276 4.5802097 2.9883375 2.9491804 -2.6964295 -7.1362524 1.770099 -4.156876 -3.9818254 2.9326692 -2.9146633 6.8706756 8.3593235 -8.688486 -4.3514185 3.5208404 7.1539664 3.7950456 -1.9516749 2.32531 -2.468873 11.167632 7.259176 -5.318248 -1.6506684 2.3257945 0.27231976 -8.285292 -2.0964615 1.7313974 1.8396764 -8.356018 4.877365 0.1324582 0.87405837 4.87309 6.670883 0.260503 -2.7945879 -6.0038233 -1.9460261 5.2617536 -0.84432834 -1.4417502 0.12431424 -3.1127367 -3.9813144 4.1648235 4.897591 -0.94148505 -1.5116795 2.5443602 -2.61796 3.9039748 5.0961366 -4.7172923 4.1987753 -0.24183252 1.728682 3.293043 -1.1165668 -0.106847346 -0.23368135 -0.48748982 -0.22408491 1.475268 -1.2489023 -6.5608377 -1.8456093 -5.086032 0.32609218 9.833232 -3.5736802 1.0446125 -3.5117106 2.4619715 9.594116 0.59018284 -2.927833 3.282292 1.2293829 -3.2101912 0.56206244 0.06717077 -0.5087966 2.117461 -1.9547113 -1.1795256 0.6412339 1.9545403 -0.4108607 5.2751827 1.1724147 -6.405601 3.0267131 0.18700564 6.451343 6.4984646 -3.0259387 -6.4422975 -4.864264 4.192952 -4.2619643 1.6630728 -6.6102843 2.7037704 -4.8453016 -1.221207 2.3724098 -4.095047 2.2697215 0.19257703 3.1806068 4.8418956 2.9578364 2.5340793 -2.4068403 5.325852 9.504583 10.077102 -3.1525087 6.3958144 2.1905026 4.136469 -1.5585176 -10.72629 -1.1111767 -5.7082257 3.943148 6.258491 -1.9992902 2.258456 -0.7012485 3.0853386 0.8727475 9.729515 4.4677467 4.7181444 -5.886501 4.530298 -4.2895 -1.1544523 -0.2842196 2.337024 3.061178	2-sec-butyl-4,6-dinitrophenyl 3-methylbut-2-enoate is an enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb. It is a C-nitro compound and an enoate ester. It derives from a dinoseb.
5249080	1.5785776 1.6613772 1.247925 -3.7723546 -1.4519628 -3.640695 -0.80870086 3.1106112 -1.7431109 1.846747 1.9622526 -2.6982121 0.049598865 -2.2824795 -2.119704 -3.8670182 -0.325325 0.9856119 -2.86721 0.37447888 -3.9414053 -3.1585836 -2.0156043 -5.5005403 -0.7719726 3.575568 1.8098139 3.307897 -1.8926599 -3.981663 -2.32794 -4.512971 0.73353434 3.6140394 2.2654493 1.8648429 -0.9578735 5.9561195 -0.38316587 6.03914 -2.3432662 -3.0346124 1.0369215 -0.45589757 -4.598053 1.2046419 -0.8970647 0.694018 -1.7713373 1.6275308 4.1718454 0.96589875 3.2543802 4.1892967 2.6881871 -1.2544552 1.7854295 -1.9313291 -0.5794132 -0.49887025 0.47092655 -3.3623517 -0.08464331 3.174485 0.87754375 0.2780566 1.1035327 -0.6799973 2.5690546 -1.4829206 1.5735965 1.5140436 -3.0793505 0.043547437 -3.0447783 -1.2353051 -1.3515221 0.31445 -0.19030154 0.90884197 -2.2770224 -3.9952824 -1.0493708 1.4505386 1.2532415 -0.31462386 -0.42796153 3.73514 1.5457089 -0.872257 -0.41635633 3.7118804 0.79960376 0.86987966 -1.2166197 0.3158039 1.3257835 -0.4977661 0.55099463 1.2574698 2.3075294 0.26642758 -2.5197556 -1.9057057 -4.7527976 1.3106177 0.0375735 -1.4836726 1.6865604 3.0092745 -1.9014215 1.5428778 -3.7728105 0.026585355 0.8973585 -0.10572974 1.6767201 -0.0040050596 1.8797822 3.2767742 5.2941737 -0.43341604 -2.8579252 -1.2973588 0.25710064 -4.5865827 2.8116193 4.162436 0.824946 1.5451063 4.4566793 -2.8982854 -2.1541374 1.0707333 2.5230093 0.22113383 1.985753 -0.031077668 7.582109 -0.22582823 -1.7525153 0.33324283 0.10680766 4.0343885 4.9081283 -6.207372 -1.2092016 3.9608371 -1.848928 1.1522523 0.98796815 0.36228046 -4.265571 -0.60199225 -1.1762346 0.93101984 4.03716 3.4574378 5.3002973 -0.1311597 -6.599614 1.8231776 -1.6185188 -3.8091662 2.402596 -3.073614 2.49499 3.477635 -3.1166506 3.2885861 1.0969002 2.4170065 0.2717272 0.8854276 -0.120884955 -0.9351648 4.928817 2.738734 -2.4499035 -5.4580617 3.1413321 0.12218226 -2.5638547 1.6282663 2.5947952 0.73447275 -2.4753165 1.6539776 1.367279 4.426155 3.491159 5.9815755 -0.8850154 -0.0074277967 -3.4287124 0.8128475 1.5127296 3.367589 1.2904912 -1.1288092 -4.993271 -0.55176324 2.0775137 3.8822021 -0.5061377 -3.0155823 1.413424 1.4218571 1.1914678 1.7462507 -1.7735679 -0.33443025 1.0020087 -3.3234372 2.4499025 -1.9225849 -4.6572413 -2.667479 3.178832 0.21170107 -0.4897465 2.1553717 -3.317332 2.9943857 -7.2478046 -0.0620932 0.08701786 1.1449819 -3.874088 1.5207807 -0.4901494 0.86252034 -3.5429108 -2.247617 1.4754577 0.56958276 5.416168 -1.0399472 -0.80683637 0.9582679 1.6565286 -0.64713454 -0.45505345 -1.433544 2.2305512 -1.0287951 1.0758932 1.1586188 -1.9430251 1.5566564 4.3714705 0.2458736 -1.5996972 1.1730038 -0.102823064 -0.39953876 3.9555738 -2.820674 -1.8403219 -3.1710887 2.0618565 -3.6283085 0.942796 -1.3163884 0.92724097 1.2530706 -0.31863487 -2.3407598 3.4636624 -2.3018053 -2.93988 0.50677866 4.810379 3.863859 1.0541744 3.1223974 0.46048594 -1.6195333 -0.7211067 -1.8661897 -3.0199172 -0.018805236 -1.1790047 -2.8497355 3.7850351 0.53809726 1.0341818 -0.777334 2.6352868 0.8161383 6.9856567 1.5875807 2.7286348 -0.6650534 0.32301983 -3.600523 1.2990761 0.09705329 4.27413 2.497373	Suberate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3. It is a suberate and a saturated dicarboxylic acid dianion(2-). It is a conjugate base of a suberic acid.
644168	2.0638158 6.2865305 -0.4654165 -2.13304 -0.39563236 -3.5103195 -3.4943316 4.7631817 0.88876265 2.8642237 6.1952753 -4.417884 0.9409995 8.191936 2.1679263 -3.299361 3.8737717 0.53947496 -8.637958 2.7461953 -4.504412 -4.3926997 -3.2117739 -2.9739728 -4.8610206 -0.12583628 0.5909566 6.5554647 -3.5695987 -2.3182662 -0.7018801 -0.51902646 2.5388148 2.783572 4.7339163 4.479291 3.082144 2.9581265 -0.8489233 -0.21444568 -2.4234638 -0.35411298 -0.44415718 -4.192022 -2.7404742 1.3266788 6.1503997 -3.406507 -0.08932729 -0.15612912 5.854407 -2.1970358 4.0715904 3.2347112 2.4207292 -0.5958986 -2.199568 -3.74103 -4.71479 -2.3274748 -0.10708876 -2.3411932 0.53713983 2.620286 -0.48819667 1.4552805 0.6608626 1.6156046 1.9803895 -0.42957595 1.1387552 1.5763611 -4.031843 -1.0802728 -1.8518432 0.40311056 -5.7526336 4.110621 4.6629844 4.428529 -0.63081974 -3.8745522 0.67743057 -1.0690086 -1.8112891 0.19309732 2.5693688 0.8948019 5.228685 -1.9690336 -3.560526 -0.6439859 1.9878805 -1.4098624 -2.047432 2.115092 4.5039344 0.37831363 -0.75549185 0.1958009 2.6782913 -2.3857574 -4.878267 -2.4526236 -1.0465814 -1.5192962 1.2311438 -2.3824575 3.4310224 0.87117076 -4.3471346 -1.262813 -2.6083388 -1.8537828 4.53509 -0.621781 0.83219504 -1.2259648 2.9820962 3.9362314 5.5195293 -0.58233064 -7.1517496 -0.7555369 3.8939352 -5.815939 6.8669686 2.9319935 0.2171945 2.855353 3.7974243 1.0572623 -5.748781 2.1114755 6.4650564 2.248913 3.2259798 -2.3785045 6.307669 5.376557 -0.31631213 -0.7598874 -2.5293593 4.209497 5.363308 -6.9811153 -0.22492203 5.0221915 -5.6222286 0.39524442 5.035049 -0.0027532186 -10.066703 -1.6089537 -0.5759412 1.4345381 4.44335 4.1821737 2.9863749 -3.5043921 -3.2904053 3.5445313 -3.932373 -2.7924407 3.4644094 -4.4287853 5.5659623 2.2612622 -2.7467475 -0.8604258 0.8204738 2.4692295 4.799735 -2.7606475 -0.67022336 -2.221292 3.868914 1.4674298 3.1292167 -0.6830538 1.5614018 -0.6875796 -2.7910168 -3.461832 2.1751573 -2.8723605 -1.6128392 1.3042202 0.8706037 0.2619885 4.4324145 4.019494 0.91932374 -0.3468323 -3.251074 -0.515498 -0.12102853 -3.474555 -2.2147677 -0.9313752 -2.2030795 -4.393457 3.1165783 4.02526 0.3744855 3.3350306 0.52501214 0.030493516 6.875739 4.2999673 -0.4008803 2.845666 1.1586952 1.0237739 -0.58593386 -0.9504012 1.1021987 3.5665505 3.1941938 -0.5083544 -1.2438996 -4.117021 -4.3222833 1.749827 -3.687177 -2.3253322 3.807848 -3.1756527 -0.16142315 -3.5771654 -0.67969173 4.854255 0.4838032 -1.52941 0.21937129 -0.48516876 1.6207644 -2.4986892 1.6196235 0.041217268 1.099053 -2.9330254 -1.4411294 -2.512689 4.7192206 0.28328642 1.0611421 2.2746222 0.927599 0.9591061 0.6814504 1.6771523 2.9874952 -0.9753653 -1.6907215 -0.77082264 1.8034923 -5.357274 0.6578144 -2.658416 0.43897355 -2.8108325 -1.7155775 0.22612461 -1.5508331 -0.026320301 -0.2777379 0.6371965 0.17111084 1.4115334 1.216682 1.9647944 3.6279378 1.4811612 5.722336 -0.5912252 3.3298497 -1.2129854 0.8389266 0.6606191 -2.278508 -3.3017561 -5.652586 2.2304668 3.7784414 -4.582706 2.1525455 -1.0935585 1.6440738 -0.40617985 2.824173 1.6109505 3.0454695 -1.835583 1.4018997 -1.3910508 -1.4808455 3.0762448 0.8426868 2.1871276	Pyridoxal 5'-phosphate(2-) is the dianion resulting from the removal of two protons from the phosphate group of pyridoxal 5'-phosphate. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a pyridoxal 5'-phosphate.
126843516	8.840041 13.2218 -0.74796796 -17.34025 -8.311765 -12.780561 -12.645735 12.243662 -4.419698 12.076204 12.207314 -21.970562 -0.117360756 16.065098 0.12476498 -20.66258 11.572819 -0.032131635 -18.914875 3.1533263 -15.303481 -18.842716 -9.433305 -21.190813 -6.588485 16.377043 4.520505 20.10474 -7.3732977 -18.180475 -14.119478 -8.968129 6.276841 17.047419 6.83249 5.3031473 -1.0790931 20.080118 0.29571977 16.223906 -9.34808 -8.256024 4.1412125 -13.998583 -13.279533 2.7936356 5.545875 -9.38412 -6.4791017 6.56974 15.893743 -1.9732742 15.61807 22.022963 11.49385 11.61113 4.430945 -10.082681 -8.7436495 0.5341987 11.232912 -11.3517885 -8.299083 10.174915 -3.817247 -6.204911 7.361047 8.555409 6.155677 -1.8707 9.266538 6.6092625 -22.459852 -8.405392 -11.092732 -5.4099765 -7.506222 6.044201 11.012602 12.621585 1.0234215 -21.034016 -3.4469717 3.882126 5.507942 2.5088353 -3.7006698 15.211459 2.081785 -7.783208 -11.039244 5.017028 2.5473497 -3.3763092 -5.400484 7.3346143 6.280972 0.63982487 -7.2069416 1.8763018 7.9241304 -21.727793 -17.788988 -10.829179 -9.232911 3.5391467 4.418037 -13.302577 4.3575335 12.755169 -8.3446865 3.8557303 -19.939032 -6.2476664 10.74895 -4.8933935 12.765678 -9.1163225 7.763096 19.696774 23.598051 -11.904026 -12.276808 -8.020023 6.627088 -19.050095 19.891045 10.926249 -3.0889077 11.121752 15.517302 -13.8056555 -16.125944 -0.03783007 24.792679 11.960135 4.987346 0.89113545 32.5477 10.743581 -13.821486 -4.3323865 -4.393582 18.365835 14.652821 -23.730022 -5.1907473 7.826045 -14.143454 7.9769588 5.9664636 -2.0244675 -33.97291 -5.467604 -8.018499 0.038186558 19.323322 14.973943 15.665113 -13.514934 -18.443676 9.664415 -5.003439 -18.204638 7.6699533 -15.886197 13.393839 9.6270485 -5.8067026 8.208851 -1.5131794 2.211095 9.536427 1.420683 3.9655428 -8.555962 13.994214 10.363366 0.428523 -5.27644 19.077883 -1.9577951 -13.413579 -5.332387 15.812906 -6.294401 -22.470467 16.865326 7.0446644 12.174661 28.650988 18.689959 -2.7034302 -2.5043683 -14.253553 2.2006445 7.410922 1.5934706 3.085011 -9.979438 -14.718211 -9.23961 7.7182775 17.059118 -11.612537 -5.1839647 4.4385204 -0.11282843 12.33165 9.51583 -6.5029445 16.815748 7.952263 -5.3937383 20.376005 -3.2023466 -11.792522 -6.337177 5.2285347 5.3861976 7.055145 -11.582241 -18.079493 9.561797 -26.905378 -4.814544 14.384185 -8.600096 -2.4490087 -9.491978 1.3968046 11.789902 -5.042763 -24.386148 8.076132 5.631812 22.883295 -6.276752 6.575304 -1.218221 13.713302 -2.6178741 -14.975193 -1.8472723 1.8558588 -12.800145 8.035351 12.395884 -3.0052407 -1.3291516 20.296648 10.440421 -6.070647 6.924858 -5.6319823 7.1240287 24.1676 -10.079251 0.033970036 -24.67032 6.6412516 -19.985231 -5.3614035 9.459977 -8.162194 13.083398 -1.6896343 -3.0799487 6.9258504 -5.7548223 -9.728929 11.731986 26.620892 26.421434 15.779926 -2.2519622 8.47318 4.926928 -11.948009 -10.718175 -16.505564 -5.391118 -7.3310137 -6.594479 12.57892 -3.9350808 4.27205 -5.228018 16.177954 -10.3510475 23.870565 5.0948186 18.245338 -4.4504905 -0.09858923 -17.226406 6.510243 7.3968587 15.778423 13.1865835	Nickel-sirohydrochlorin(8-) is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of nickel-sirohydrochlorin; major species at pH 7.3. It is a conjugate base of a nickel-sirohydrochlorin.
118797918	6.404142 20.299927 5.980361 -13.044613 0.2707261 -21.77435 -7.8996444 6.879908 -8.220228 12.858569 19.180267 -15.82783 2.1666105 3.2844014 2.1987288 -7.116848 8.54165 10.547071 -33.483543 7.8561344 -9.132732 -10.924779 -2.598488 -23.219358 -14.345007 14.148064 3.0674593 24.04244 -10.005768 -14.170091 1.7903332 -10.598696 -4.4888935 14.590587 31.291971 12.66752 -6.106692 27.783545 -1.0915663 11.942086 -6.7203546 -16.581743 -6.06051 -7.303873 -22.531506 3.5749347 -2.4817884 9.074125 -5.4193006 20.089203 22.022905 8.9905205 18.341564 11.358102 16.770699 -14.15204 -2.8065202 3.810658 -3.1196423 -9.592069 1.2451361 -24.732538 1.4991381 29.418827 5.579249 2.566774 3.7392468 0.18346655 10.5500555 -15.285307 4.613982 -0.1999014 -15.475054 11.172784 -2.6506617 2.554359 -13.9070635 21.481194 6.7709503 6.0697412 -14.052154 -4.7715254 0.56067675 18.959528 5.420632 -0.7802142 8.631603 5.094185 27.855635 -18.533102 5.0265236 7.45199 15.826749 -3.3340693 -3.4481354 -3.7382617 8.996851 1.1792014 10.361689 9.580411 15.726258 7.003843 -17.755836 -2.4541345 -13.8686075 11.108425 2.1019895 2.2724712 9.953314 19.72876 -13.857728 8.220352 -18.66345 -6.9725094 6.933039 -0.95409536 -13.02326 13.819941 18.688782 20.99673 31.294788 4.190157 -10.360618 -1.396667 16.87862 -44.26332 25.85858 30.945118 -9.757744 24.442692 22.205751 -12.438577 -14.326896 14.174164 28.64072 -5.4631214 12.324078 1.6704084 32.585327 12.260541 -12.957719 1.1336168 4.380845 10.052399 31.25506 -34.528423 -12.06349 29.70058 -24.30775 1.3280867 8.8739 0.3553176 -24.074253 6.330572 -8.401655 9.292522 16.720427 25.556713 40.16036 -8.592126 -30.365215 9.882405 -13.249624 -12.684565 19.883715 0.22732262 23.154215 23.41763 -15.208417 13.031696 11.174781 22.616714 1.5418665 4.4183292 -3.7157674 1.8042626 32.312294 12.802365 -19.84365 -16.658537 -3.6119964 5.0778804 -13.899121 1.254616 15.787608 4.980439 -2.4026048 -4.55192 10.795315 14.324705 7.0344253 29.069382 1.3747019 -1.1090187 2.8151708 10.539155 10.126784 12.364913 9.621411 5.4015827 -8.481049 0.29575998 9.99848 9.453482 9.589917 -11.248794 0.9971353 -3.880373 5.036095 4.5345106 -7.6150737 1.7049887 9.359649 -19.476992 0.94708455 -0.98920274 -6.6025305 -7.4724646 21.543663 -10.753252 -9.613017 14.030301 -12.722499 13.847103 -37.193825 1.9398708 -18.466785 -0.1830926 -8.880668 13.005711 8.772659 6.606394 -6.4808817 -10.293821 2.6164186 1.8613019 30.311352 -4.120423 -18.57253 -8.457103 -6.0017214 -4.698967 4.573448 -6.3041797 8.000786 8.920359 -0.8867473 -5.316612 -7.834097 20.032738 16.777426 1.2465037 -5.4314194 5.7924066 10.938784 -3.2713995 15.485569 -19.147484 -18.672289 -6.5962334 3.3416986 -12.844817 -3.1780245 -9.074811 11.737966 -0.21406473 10.535532 -8.964182 19.950094 -7.7977233 -11.072893 -4.5055876 2.4065132 2.8933706 7.2353086 34.757698 -6.8966246 -9.708817 19.688538 -6.2922473 -9.214875 2.6379392 -8.365837 -1.0932738 21.019796 8.923158 1.9240164 -12.328122 17.43018 14.439293 14.137925 0.28963023 20.119987 -2.9733756 10.941556 -14.584251 6.654861 -0.78847337 9.029533 9.168492	1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-[(11Z)-icosenoyl]-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and (11Z)-icosenoyl respectively. It has a role as a human metabolite. It derives from an (11Z)-icos-11-enoic acid and an all-cis-8,11,14,17-icosatetraenoic acid.
71768062	-3.4934158 9.789577 -5.821731 2.3588269 -2.2409344 -11.5595045 -10.566871 1.2234491 2.946403 10.468507 -1.4151224 -3.941079 -0.03709215 18.716228 7.8671274 1.1067404 10.63751 0.21529219 -18.393827 8.730372 -8.493645 -15.624789 -6.4038854 -4.136422 -4.6930885 2.4111156 -0.78443146 11.988281 -0.4977124 -7.672939 -2.164978 -4.823089 3.47639 7.7333 10.582299 1.8452189 0.26475558 6.8257403 -6.852272 -0.59840703 -3.1531434 4.510946 10.20048 -6.7981796 -2.7306778 -10.146982 4.95006 0.42331928 -0.9781641 11.035228 12.027237 -5.240555 12.673308 1.2974946 3.7825377 0.9159013 -5.692249 -1.2212597 -5.1462145 -0.0031906068 5.52434 -3.1873615 -4.512498 8.938369 -4.01769 -0.055758826 0.18892556 10.984897 0.16632533 -4.905635 -3.0361562 9.1470585 -9.4794 -3.221511 2.943159 -5.9092035 -7.403088 11.515149 7.721871 11.681425 0.81261873 -2.5241618 5.533104 6.1978703 -1.2161136 -4.449748 10.758202 -6.6371098 12.644614 -4.956424 -0.19600707 -0.13197598 0.06764904 2.2467144 -3.8206382 4.2190228 0.7534742 4.965418 -9.927853 -6.2493734 -1.0303022 -8.76079 -14.495402 -2.0063896 16.128756 1.1184931 4.1444974 -9.312321 -1.95432 4.535524 -5.7631845 -5.0800815 -3.5109313 -3.182143 14.3231 -9.877424 6.556899 -0.9350959 8.717951 9.179202 5.633877 -1.9318647 -12.026005 -4.620668 15.10047 -16.749577 15.059674 4.369934 -3.5218549 11.709801 11.731566 3.1448789 -14.136189 6.4057584 20.648777 7.116047 2.8001356 -3.725964 7.734518 17.35799 -4.935599 -1.830277 -1.471447 6.680316 15.519401 -5.857299 -4.383514 5.0091314 -15.358686 2.9844499 7.692056 -4.3634186 -24.65689 4.3092127 0.14817515 -3.5335176 15.49733 3.141864 6.90836 -12.506294 -5.7514267 4.729336 -7.979276 -5.277333 2.3677006 -4.563453 15.731156 5.895903 -12.607882 -7.1341076 -1.2342954 7.1373734 7.979167 -1.8234049 2.5017436 -8.406234 2.922772 7.3728848 -1.9530717 4.4927387 4.776827 2.690079 -8.810231 -5.518969 8.443842 -9.660151 -12.722473 5.774826 2.8821752 0.27699018 13.676642 3.5689507 -0.082887664 -0.761112 -3.8075728 1.4657974 9.741569 -0.70021844 -0.21990225 3.4301186 2.6903436 -16.395025 7.2492185 9.748203 0.79239243 3.5387375 4.665406 -6.8026466 8.206012 7.2968464 1.996372 10.590127 0.9367943 -6.2283554 4.5537977 2.646559 -4.7698526 2.716457 -0.85973483 -9.846259 3.7826319 -13.950959 -4.5419817 0.8557836 -10.643698 -9.648871 -1.4388473 -2.987081 3.6582692 -3.3831527 3.5865853 8.417592 8.909504 -3.782864 -3.2867758 -0.671783 6.222107 -0.8622025 -1.5124191 -7.4544153 -3.4495432 -6.404545 -8.193761 1.107782 -0.7416229 -6.3938684 1.7004863 0.3352542 -5.540312 -5.4321766 6.4973874 8.032058 -5.122967 5.0767536 0.27655858 6.3038435 9.584322 -12.567729 0.26544815 -0.7228955 -9.7673645 -0.94576746 -12.150518 -0.9006973 -13.518159 -4.0367393 3.210473 -1.9049339 1.9116703 3.6573746 2.9043431 -2.1495218 -4.8265166 10.249324 10.636212 -5.598035 5.334434 6.3437066 1.6086282 -4.245166 -12.921988 -9.203269 -6.014546 8.839241 6.594814 -11.85856 -6.2422423 0.5201188 10.162149 3.5841997 -2.864451 -3.0002222 18.93452 -0.08893834 -1.561167 -12.267866 8.468288 -5.2910914 -0.33864063 8.96704	Cytoglobosin B is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
16095400	-0.92734313 7.437974 -6.2020836 -3.745209 3.5639265 -7.218384 -12.7558365 3.2334466 -3.356094 0.3644732 5.535625 -7.406399 -2.6732078 12.2084 -0.5394222 -3.040254 7.1260138 -1.2894108 -11.877403 9.74252 -10.44096 -1.7638085 0.057440832 -7.0258393 -2.6283913 -1.7549596 2.5088546 4.625758 1.9792693 -2.9622624 -0.58660656 2.0353801 4.130332 8.044465 -1.556623 4.5512257 11.641262 2.0113533 -1.6928134 -3.0667682 -3.7661803 2.1705172 0.9132208 -6.5649905 -4.772763 -4.2624702 7.6739826 -8.000159 2.7325928 1.8061547 7.510216 3.8923256 3.8146112 4.1223655 -4.965291 1.1871347 0.10728622 -8.252963 -6.4779754 -3.3351948 2.6626642 -0.085455365 0.6897054 0.8863965 -1.3292623 2.7364147 2.2722263 1.6179345 0.36824623 7.0880604 -0.12595682 3.0827873 -3.458713 -0.7908669 -5.89784 -2.2349725 -0.78843343 7.1417675 14.123241 7.8735795 4.805382 -4.1403327 -0.50042826 2.19139 0.9066722 -5.4734135 2.0977163 0.17940468 14.357867 -3.7856658 -8.995253 -12.285022 0.6398331 -1.3379092 -0.030151367 3.3726008 3.1574893 -2.734502 -7.824599 5.6892405 2.5144153 -6.926543 -5.119177 -3.4354877 1.3507074 4.507851 1.185792 0.87766826 -2.2821386 4.349269 -3.969971 -1.3184669 -1.664078 -3.2884016 4.095334 -8.625162 -0.17639355 5.377165 1.3632265 6.635054 6.6483445 -7.3802714 -6.7769346 0.107141316 6.394219 -4.418591 11.452402 7.9532356 -1.3978486 1.982801 10.112233 -1.0669358 -14.8908615 6.2401395 13.867614 5.599872 -2.1653097 -7.0948257 2.2249286 6.7630277 -1.021039 0.37669715 0.029321551 6.1168995 10.170652 -14.340311 -5.5821805 4.2799716 -8.831628 1.8136847 7.9387283 -7.8864284 -10.487978 6.266168 -3.7997456 -4.1884937 7.894801 4.5963497 -1.1099341 -8.917277 -1.1692367 -3.4842758 -5.900234 -1.3480446 3.31193 -8.148253 13.682657 -0.13382077 -3.0079916 -3.3589425 -3.3824801 -4.6670475 15.362369 -1.5759078 8.519121 -7.5648413 6.7052712 -0.0736617 -4.4094753 2.6532154 13.092232 1.457534 -3.0619009 -3.4801095 9.88379 0.6143864 -11.179838 5.605997 2.3604884 4.397934 12.906554 -3.1471636 -2.6862586 -7.146336 -4.063563 -6.3637857 2.375222 -2.7471237 -1.8849441 3.554451 5.86313 -6.010737 -0.5847957 0.6882831 -2.8722062 3.98968 -1.7890898 -3.2364192 9.460228 3.4980958 -3.6400356 11.018153 4.8098526 7.2894735 10.831961 4.4670067 -4.9354343 4.47985 -9.216204 -2.4604282 5.340157 -11.576864 -10.758056 -5.259365 -9.291813 0.5261084 7.4410224 -4.4405465 4.3074965 -3.2170134 3.5033062 15.183699 2.8338318 -5.647183 -0.34873852 4.4684978 -3.6001723 5.0528984 3.2429352 0.14395978 1.8579408 -6.52481 -8.053614 7.140877 0.40951872 -3.951996 7.666148 4.2056956 -9.695059 0.20260087 3.6701252 9.508726 11.150218 -1.4594865 -10.869257 0.059732385 6.2182503 -6.4326305 6.852846 -8.947498 -2.7892354 -1.7642636 -5.6881285 5.6079617 -10.070049 -2.869377 -1.1900954 0.8226012 0.41282892 3.0249326 7.135217 -1.5427305 4.0372376 9.681246 16.727337 -8.38493 2.6479616 4.949484 -2.0878685 -1.2344347 -10.834713 -2.7155378 -6.2596817 10.218828 3.8691072 -1.796583 1.2070901 -4.0643573 0.7825573 -1.6464885 4.101265 0.23716407 10.372553 -5.8598785 2.169271 -12.111455 2.3228087 7.8543053 0.68762755 6.5037403	Fluxapyroxad is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 3',4',5'-trifluorobiphenyl-2-amine. Used to control a number of cereal fungal pathogens including those belonging to the Ascomycetes, Basidiomycetes and Zygomycetes families. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic amide, a member of biphenyls, a member of pyrazoles, a trifluorobenzene and an anilide fungicide.
145944474	-3.9319825 1.1170964 -1.5397024 -2.67126 -0.8431503 -6.2791553 -4.448508 3.6065698 0.64527464 1.919048 7.3136034 -8.685441 0.63941026 10.588019 7.152567 -1.8372368 6.0337677 -0.47587833 -12.887006 3.8210714 -4.179564 -6.593153 1.0073092 -5.7510676 2.15266 -0.38252544 -1.0481949 9.188816 -3.9651976 -4.2871256 -0.79057384 -2.5028455 4.9604692 4.4222484 0.5501293 4.5152535 -0.2503801 3.0365736 2.0332549 0.20529409 -0.9142568 1.5011538 -1.5299709 -7.748529 2.0571187 -1.8644071 8.431213 -4.4609413 1.9928117 7.0661254 6.268999 -1.3038634 4.0292873 5.456377 -0.30508032 2.1416013 -6.3591294 -5.1480656 -3.3478432 -2.124447 -2.9576042 -3.044063 -1.9260198 2.0038645 -2.4525886 -1.3728606 2.1498864 2.4276576 0.30293497 4.858172 3.6032062 -0.71064657 -1.8927921 1.0352799 -3.9392874 -3.7266319 -7.317554 9.635874 8.021622 8.061964 -0.06927842 -4.588744 -0.06600462 0.011126779 2.1025069 -0.4836485 -1.4726418 -2.0682218 9.177026 -3.8201463 -2.4607792 -4.253167 -0.19144003 0.6747432 1.6365952 1.240606 2.8435066 0.9065837 -3.773522 0.026943013 -1.3744115 -7.5056367 -7.285007 -1.7724776 2.9421527 1.2640574 0.4454761 -6.4223824 2.9977162 -0.7134295 -4.954481 -0.9718712 -3.8607621 -0.22225751 6.692541 -2.9600127 1.0739623 -1.6708196 3.1562145 7.8669114 4.5449433 -0.014602173 -4.193111 -2.958033 7.043108 -7.557938 6.2596254 6.179631 -4.3718767 3.0695546 4.03129 1.6903123 -8.375441 1.523677 10.529012 5.374718 -2.1962473 -2.847793 5.240482 9.600913 -4.440176 -2.7704427 -3.6679978 5.8961782 9.60156 -7.347477 -1.3024093 0.49367046 -6.90714 0.2600631 7.686825 -2.5677056 -15.102487 2.6299388 -3.4866438 2.685344 6.23164 1.7058288 1.1277032 -7.9880314 -4.727461 0.92857 -1.8340348 -4.8858924 9.0038595 -4.754466 9.744868 5.601206 -3.6766992 -3.483016 0.28809518 2.9109218 5.7918086 -1.6167063 1.3065686 -1.7776281 5.1835284 2.4637678 -4.1690702 1.4886158 5.5669384 -1.6884131 -8.936456 -2.7542486 4.2545986 -1.9687605 -7.1985064 4.417745 -0.75494385 2.1813505 5.7894783 0.123495944 1.4866021 0.30144992 -5.9893975 -1.4363902 3.0861206 -1.7820389 -1.9267613 -2.2023168 0.4962471 -7.6658225 2.3349676 3.718371 -2.3230388 0.048246346 -0.37826478 -2.2355554 4.645194 3.0550869 -2.7281752 5.391714 0.25074565 -0.91469294 4.1537857 1.3889195 -1.6317744 4.771379 -1.05473 -2.4581995 1.7140725 -5.925921 -6.279804 -1.6018281 -6.184613 -0.64540905 7.091339 -2.0972111 1.2247716 -5.725178 5.031297 9.570465 1.0848646 -3.359785 -3.4582603 0.18776742 -0.896094 0.85280895 0.73642 -2.9001796 1.3478484 -4.945764 -4.808497 -0.6153321 1.7879634 -1.2980448 4.364406 0.5269947 -3.2490292 1.1625501 2.4761863 4.902328 4.4039855 -0.29628262 -4.7540684 -0.81016123 3.3768656 -5.391638 1.612698 -7.114827 0.36081123 -7.1218886 -4.308181 5.213649 -6.891023 1.6902708 -1.3849907 0.8050647 1.4921389 4.6987834 3.2664664 -4.014175 1.3469784 12.003561 9.504875 -2.1284256 4.1845856 4.9418135 2.163688 -2.1196787 -10.750486 -5.489742 -6.1238384 6.0620775 6.7784934 -5.8547664 3.6029391 -0.6265775 8.326959 1.3333008 2.6346767 1.1039413 7.1933274 -2.3099453 2.3151686 -4.872016 2.197148 -1.4986929 2.8688555 4.3658876	9,10-dihydroxy-7-methoxy-3-(2-oxopropyl)-1H-benzo[g]isochromen-1-one is this is compound 5 in pmid:31045362 It is a cyclic hemiketal, a heptaketide, a naphtho-gamma-pyrone and a member of phenols.
126843506	1.9834661 3.7042599 -1.5936226 -0.42267156 -2.643262 -5.3285246 -3.3921285 0.21995464 -1.8077321 4.7671347 1.7110938 -2.3124838 1.00362 2.5401866 1.9863094 -1.0892069 3.4789891 -0.16044855 -5.081496 4.03709 -2.7566323 -4.863633 -2.1944866 -3.1322923 -1.8142284 0.8848448 1.3419048 5.288682 -0.3670974 -3.6235623 -1.8492914 -1.099242 1.2411795 3.8466265 4.045405 2.2495556 0.40779662 2.7997735 1.2570897 2.8505073 -2.5340648 1.8471606 3.718746 -0.7794975 -0.8396752 0.12886362 1.4230433 -1.5954268 -2.5706317 1.614912 4.596881 -0.2611096 2.4176264 1.063298 1.5157249 2.1146843 -0.7983844 0.079452455 -0.29643512 -0.7152864 2.5851026 -2.6846693 -1.3461882 1.9897181 -2.6617856 1.5168914 0.8174815 2.5471592 0.5017475 -1.4894848 1.8630074 3.9056056 -3.2792327 -1.324186 0.22239216 -3.1783037 -2.562596 2.5484848 1.957045 2.7805405 -1.5489767 -3.2697992 -0.10895878 2.765101 2.5713742 -3.9301794 -0.6415114 -0.8341436 3.3413506 -1.4820603 1.107177 -0.59654933 0.32895207 2.2113354 -1.0984712 0.89072883 -0.3003618 -2.0622885 -3.863272 -2.4144871 1.0747691 -3.374497 -4.2150054 -2.074367 2.8566823 -0.3008502 -2.071962 -1.7485844 -1.401935 2.2650642 -0.82494855 -0.9679145 -1.4512696 -0.46202785 2.2788918 -1.6631031 0.7571037 1.8720645 1.9336101 2.6866825 1.0226103 -1.0374049 -1.2694721 -1.9381636 2.452949 -4.0681696 5.175839 3.2064035 -2.765889 2.8198726 2.8263981 1.8583051 -5.452576 1.9881514 4.7660303 1.8343577 0.97689843 0.10933021 3.9862516 3.296439 -0.47777876 -0.014397584 -0.33972088 3.1477323 3.7138066 -3.3592296 -2.7085633 2.151372 -0.6742519 0.8880693 0.6052987 -2.2659292 -4.0158353 0.5223304 0.73728985 -0.47389308 4.1231055 1.5457872 2.6965833 -2.036492 -4.7242026 1.1340686 -1.2195506 -1.4266839 -0.25240317 -2.979406 5.509201 2.6037972 -3.9827788 -0.69288146 -1.132426 2.1386125 2.6058276 0.7798374 0.83007824 -0.40166026 1.694095 2.506593 -0.54547906 0.723012 2.626353 0.045255005 -4.727217 -0.6573174 1.9485278 -0.85306096 -4.9817877 0.5930639 -0.40552568 0.78758895 4.1475573 2.0358508 2.7055156 -1.1165789 -1.319563 1.4500189 5.3494287 0.75495535 1.1025865 1.1011956 -0.8044814 -2.1382797 0.88341504 2.8907466 0.2134117 0.7451409 2.4949038 -1.6869546 2.1452253 2.2542727 0.33134782 2.5853348 1.084333 -1.638239 4.0108566 -0.4221858 -2.5290012 -2.5299444 1.3371727 -1.6631705 1.389447 0.002490677 -2.57429 1.6170682 -2.603636 -0.47309154 -0.58384395 1.1998982 -0.5944191 0.4559723 1.7733833 2.343904 0.9797536 -1.486716 -0.03107734 0.4448592 1.4533775 -0.9909029 -2.558266 -3.6728492 -1.8665177 -1.324488 -2.7804334 0.8922065 -1.8611871 -2.6639225 -0.2207691 0.822918 -3.4989765 -1.723878 2.7926714 1.8395419 -0.8798293 1.7666717 0.79790676 1.1183938 3.7453606 -1.6297996 0.257988 -1.457198 -2.3228683 -2.315021 -2.3855917 -1.0432252 -4.276452 -1.2368842 2.22654 -1.1418694 1.3606575 0.19473699 -0.9451294 1.1713727 -0.060814545 2.9121037 2.1097977 -0.8893152 -0.4434308 -0.030967608 -1.2936865 -1.5986285 -3.8751388 0.23202437 1.0383234 0.8537814 0.6425906 -2.1504114 -1.551967 0.47396004 1.5601933 1.9430423 1.0291493 -1.48017 3.3956635 -0.5026395 -0.30587506 -3.5132205 2.6959062 -0.99897414 1.5490692 2.8432326	3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid having 1Z,4R stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate.
10050581	0.5695781 3.3873694 -4.0860114 -7.0270376 -3.4657676 -9.6802025 -7.297785 4.175897 -3.7299194 7.3515606 13.487574 -11.123388 5.753997 12.330418 10.019476 -5.1861053 9.93805 0.031679362 -17.956404 0.20586105 -2.845158 -11.9073 -1.2071851 -9.515653 -0.75337183 -2.1818843 3.7566862 19.176617 -4.572966 -6.7835875 -1.3712478 -3.4835231 4.281761 4.1980114 7.13071 6.413328 3.4321933 4.203188 2.084148 -2.3937843 2.7249243 0.39261615 2.139137 -14.0745325 -1.8219597 -1.1576403 6.6753216 -4.212651 1.1667283 7.6985726 10.071829 -1.7091498 7.868808 9.015377 -0.051842004 3.2960994 -9.391481 -4.4911857 -2.9134834 -4.967565 4.0310993 -5.179539 -2.0220668 7.0552135 -3.6855648 0.66616386 4.55712 1.9306369 2.50693 2.8023274 4.040468 -0.5884899 -9.647947 0.97358227 -2.804482 -4.863124 -8.890017 10.478856 10.923076 6.0328426 -0.9962587 -4.4579453 -3.08574 3.5716474 2.317034 -3.5884778 -1.954005 -6.3216887 10.759196 -3.044746 -0.37265623 -4.7166495 5.0353136 -0.6258094 1.9523702 2.747243 3.9975414 1.7144339 -7.3263264 -2.9119835 2.1458104 -10.30046 -10.864208 -4.193076 2.7662356 5.6852703 -0.6214011 -5.831903 4.4996443 -0.0374476 -5.8493333 -0.7959037 -9.515295 -3.8898585 5.2961326 -5.634699 0.55299664 1.3476393 5.002651 14.140865 7.499556 -0.40120777 2.340043 -0.6588289 10.308486 -14.82287 9.672724 8.643035 -5.3854575 7.948586 5.8575206 -0.24704213 -14.210432 3.2594562 13.176761 4.6669455 -3.17461 -1.7538539 12.703257 12.582085 -6.098686 -1.4613198 -2.8588138 8.531166 10.910615 -19.434248 -4.4647374 0.8316224 -12.148564 -0.23359177 2.6411386 -5.268057 -21.525997 6.471808 -0.31642053 -0.61317754 6.1418414 6.7342477 7.920674 -10.577859 -9.081223 3.598367 0.51693285 -9.118604 8.273186 -1.9428201 11.143608 11.683856 -8.704946 -5.514629 1.0294785 11.050104 5.2613497 1.7662499 -2.4198248 -3.2971113 8.7788105 4.598053 -7.387662 0.04655485 6.1406927 -1.8762574 -13.858901 -5.738032 7.843583 -1.1467102 -13.768614 4.2451234 -0.74742806 3.4441984 7.139701 5.6568036 2.7819498 -2.0275836 -1.8346888 0.21015036 11.892939 -2.4672427 1.640789 2.136384 1.7961285 -8.207829 4.226118 6.0463066 -2.5241802 -2.1084752 3.8590956 -6.4389935 8.146147 0.88198507 -6.3312354 9.710406 2.2715547 -7.721233 7.4281526 -0.8112171 0.47638914 1.3831162 2.4914565 -3.5098238 3.5643396 -2.8108208 -10.856188 1.1221694 -10.501241 3.0917082 4.402546 -0.59731984 3.346521 -0.52995205 6.715537 11.207517 0.9427187 -6.569175 -1.086942 0.11990307 -1.7158699 -4.0069876 -4.1153793 -10.701504 -1.0168825 -1.3651956 -4.379509 -1.4405881 -1.5258658 0.65286547 1.3150415 1.4962785 -5.982091 4.6382027 2.0707562 7.3239 2.199105 1.1367937 -2.8722718 -3.0769475 7.1268883 -6.8722224 0.19489363 -7.7022204 -2.1046226 -10.774625 -8.81339 3.1458824 -8.674199 4.270702 3.4874303 3.6078005 4.003272 2.1789238 2.5568266 -5.0730596 1.5654974 13.812416 6.3857064 -0.67946726 4.2356124 11.035282 3.5387485 -1.854207 -17.030943 1.2149582 -8.537055 6.9726133 7.298894 -4.8339515 1.2354314 1.1176528 11.532146 6.0833755 6.210136 3.4650643 9.636806 0.33819264 -0.9111929 -8.65823 5.4993434 0.37525138 4.129084 5.1354694	Mallotophilippen C is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 4, 2' and 4', a geranyl group at position 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 5' and 6'. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has a role as a metabolite, an anti-inflammatory agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a cyclooxygenase 2 inhibitor. It is a member of chalcones, a chromenol and a polyphenol.
123385	1.0878024 0.80098736 -0.2684241 -2.9231455 -0.72806585 -0.7947619 -1.0533229 1.1728306 -2.6437955 2.9464364 1.3591539 -3.6835701 1.0727031 1.419557 -0.38468206 -1.3027984 0.67634153 -1.4194477 -2.5515974 0.10275972 -2.7786348 -2.4766161 -1.4941125 -3.3412294 -2.1329389 -0.48950005 0.8192718 4.8702564 -1.3103752 -1.9581941 0.37306878 -1.3037939 -2.096545 1.51475 2.9093764 1.4668937 -1.4184654 2.1254086 -0.8392804 1.6334392 0.67303604 -1.1553015 0.4280008 -0.9040135 -2.378546 -0.5996892 -0.03476701 0.40523842 0.816414 2.6212993 2.063815 -0.26180473 1.4913414 1.6402884 1.3930893 -0.7652588 1.197343 0.16538781 0.33977115 -1.2073115 -0.15764914 -3.4312696 1.6684312 5.0313973 0.21144067 2.0041852 1.1784229 -0.90253294 1.5139141 0.06283839 0.12596898 1.0024889 -3.6148202 0.48877138 -0.7853014 -0.18538354 -2.2699385 2.1550446 1.0471313 0.9120609 -3.1151314 0.91483355 -0.38246602 2.8557014 1.4572278 -1.6885911 1.7266338 -0.4231635 4.53836 -0.402793 -0.29715633 1.9444708 0.6330763 0.7094399 -0.4412411 1.3208128 0.49184942 0.037812293 0.8880469 0.7537837 1.6828581 0.27647287 -1.727602 -0.9081068 -2.2082016 1.0203786 -1.6451515 0.39060676 -0.14728484 2.9003954 -1.7588389 -1.0292 -3.5309763 0.10873014 -0.90108 -0.8056771 0.12336581 1.563743 2.0787477 2.6769514 2.1392798 1.0928322 -0.25969368 -0.017420888 -0.13636151 -3.3234313 2.8239772 3.2314537 -0.4677415 0.85849696 3.57191 -1.069263 -4.0375605 2.215592 1.4896147 -0.7497698 -0.5837504 1.5259805 5.7197833 0.2278115 -2.9417887 -0.29952073 -1.3910762 2.0960655 2.1845517 -5.814463 -0.22107485 1.4253654 -2.859035 1.3222601 -1.8320199 -0.29526678 -4.1394186 2.7847571 1.5838271 -1.3639668 1.0437334 3.704219 3.575735 -0.83461475 -2.5556111 1.3276155 -0.66201174 -4.0070643 -0.45174786 -0.28625685 1.4041272 2.588942 -1.8508302 1.3713443 0.39743143 3.832713 -0.8205804 1.6450597 -1.3789351 -1.2603699 4.119614 2.9423926 -2.5798898 -4.2090364 1.562876 0.641453 -0.95913965 0.2283943 3.1855886 0.6442202 -2.9280937 0.976321 1.712966 2.444022 1.4665378 4.5854588 -0.3555823 -1.2176605 0.29877073 -0.6109062 1.3784431 1.0204998 1.5396477 1.198534 -1.0872712 -0.4455681 1.4999592 2.1085367 -1.1283553 -1.2067248 0.9949238 -0.5972159 1.6358223 1.236354 -0.9031658 -0.18229702 -0.09658438 -1.7839943 -0.35075665 0.22788757 -0.5609298 -1.0098349 2.3870761 -0.21835834 -0.9530687 2.9861484 -1.7523973 1.8946917 -5.3946147 1.5967971 -1.9630725 1.3496721 -2.0197103 1.9177164 0.57125604 0.43453297 -0.43405643 -3.011269 2.705621 0.69050014 1.9913026 -0.80763954 -0.94124824 -1.4328834 -0.3697373 1.8490933 2.3388162 -1.5013199 0.7048469 0.86106896 -0.5054382 -0.5898253 -1.5654896 0.3233702 1.1067666 0.84034115 -0.01627881 0.6251865 0.46623415 -0.7422968 1.7835512 -0.93196785 -0.4405635 0.28648347 0.38563842 -1.1502466 -1.2819647 -1.8872309 1.0538244 2.3812814 1.0830685 -0.37204653 2.0100365 -0.52179146 -1.5369518 -1.7842699 0.44310218 0.7940932 1.1280916 -0.74977833 -0.19050099 1.0250628 1.6476396 -1.2186298 -3.8232303 0.9495392 -1.2572869 1.0849948 1.660675 -0.12876469 -0.60440236 -1.3688873 1.5530084 0.8675611 3.1919367 1.6476443 2.4866128 -1.4551128 -0.9500439 -4.7721567 0.30878776 0.89665717 0.057121284 1.8776815	2,4-dimethyl-1-heptene is an alkene that is 2-methylhept-1-ene carrying a methyl group at position 4. It has a role as a human metabolite and an animal metabolite. It is an alkene and a volatile organic compound. It derives from a hydride of a heptane.
45479347	1.8004944 10.177604 -2.8941448 -19.252184 -8.434754 -13.498434 -6.8955927 10.769002 -3.8094127 18.940294 14.740515 -13.422615 11.525197 10.438873 10.168002 -16.451113 12.352434 0.057671398 -35.60711 -8.957441 -0.4321152 -16.32449 -13.522875 -22.596554 -12.7390785 -1.8075373 6.9131823 38.065243 -11.101711 -16.211767 -3.061466 -0.5557872 6.9742227 7.9834123 28.019976 10.243947 -2.2046952 14.66346 1.3379912 -0.77325237 8.280732 -6.595646 -1.4275315 -16.517653 -20.32812 8.45501 0.084460095 6.3966427 -3.0622525 17.476463 19.008875 -9.513237 21.95547 19.987782 17.461824 -7.807126 -8.328744 -3.8746426 -4.6582675 -16.42297 12.399321 -17.07801 3.108508 27.221052 -11.261468 8.253958 7.2351475 -7.0335293 18.605284 -3.3189864 11.610036 11.532524 -28.59298 7.7254643 -6.7262774 0.90880156 -20.114098 10.500978 8.459659 -10.146564 -16.483747 -1.9118501 -8.099275 10.136282 5.1558537 0.08594221 7.627983 -4.0739493 17.817638 -7.393691 -3.1479783 7.988951 21.955265 3.3782153 -1.1918133 -2.8491094 16.902475 1.036637 9.725126 -4.298786 11.052466 -0.4293731 -21.08156 -10.101861 -8.359039 11.926576 -1.3148767 -3.3319216 14.352932 12.551544 -11.285363 7.696268 -23.400545 -4.63213 -1.688763 -12.153619 -12.601299 8.866141 16.501995 29.257381 24.335947 4.668711 13.565311 8.711618 5.8803835 -40.83728 25.199745 23.2573 -8.383267 23.054243 13.73468 -3.7574058 -24.384909 18.800041 28.468945 -4.2266135 0.9202239 7.139711 45.69256 25.17633 -18.750574 0.6605749 -1.6840515 17.19203 21.615698 -53.82191 -9.037933 14.468885 -36.617367 6.146865 -8.260796 0.16808838 -37.866314 15.653147 8.30987 -1.4913272 20.06384 31.712002 42.886623 -16.205872 -38.34527 9.416126 -10.156567 -20.846085 9.236341 -3.2368712 14.318676 25.40686 -19.195877 6.157625 12.8053665 27.08257 -0.05027593 7.3702493 -14.735812 -7.496574 31.70243 23.154661 -13.146257 -13.470982 -3.1572254 1.6180065 -20.263689 -2.1044235 21.222977 6.0363183 -8.52756 -1.904074 1.7104993 4.536022 3.7306778 31.50622 10.599648 -7.2560554 2.7497325 7.2740607 16.479507 1.9261489 4.7630124 11.319559 -3.1216958 0.76479983 13.781645 16.515959 -0.01935542 -5.7340207 4.888964 -8.898411 6.8269987 5.405804 -13.477061 8.125491 -1.9576643 -22.264208 7.78456 -3.1907656 5.818033 -1.5669001 21.751457 -7.095467 -2.5167947 19.964758 -16.268179 13.74376 -30.124338 10.200238 -12.549212 6.7341657 0.92804897 7.575066 3.2431571 6.726782 -9.735434 -13.098586 6.8334966 3.7439969 14.288388 -13.005999 -15.262252 -20.523888 -5.0077033 8.315228 0.022123992 -9.65549 -1.187998 9.40788 -0.49167907 -2.953288 -8.651142 19.472809 8.5427065 -1.0201864 -0.40286943 4.3688626 7.08252 -3.449179 12.092463 -20.147474 -10.097555 -5.343314 -7.07025 -26.1419 -9.010511 0.15781657 3.2925653 13.9973135 12.69605 8.747093 13.381986 -6.878558 -11.162067 -4.7006783 10.712472 5.779227 6.5831857 23.317554 -2.358308 -1.5763915 12.348446 2.1386552 -22.190577 20.460209 -15.081446 -5.2471466 17.875565 -6.7020993 -4.7605033 -6.585358 28.154858 18.352524 19.971577 5.785942 17.97807 5.561126 0.94667006 -17.973738 3.7819316 9.783072 9.043441 6.7955914	Trans,octacis-decaprenylphospho-beta-D-arabinofuranose is a polyprenyl glycosyl phosphate consisting of beta-D-arabinofuranose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-arabinofuranose(1-).
9815914	-0.8372254 3.174793 -0.26440465 -2.776937 -0.90740997 -5.160851 2.0510488 2.6272488 -0.39209843 1.8968995 2.853182 -4.2097263 0.061320137 -0.04714012 -0.5974337 -1.9904318 0.32277682 -1.0957689 -5.089574 3.5313313 -4.237381 -4.8659286 -3.8865614 -3.0886135 -3.0422568 0.8207358 1.6715852 2.5587826 -1.7442205 -3.7577727 -0.6396645 -1.0948575 1.1322345 3.4658275 3.044275 2.921786 -0.06956683 2.9872603 0.74705637 3.631621 -1.3961291 1.297669 -1.5426109 -1.0166781 -5.2034698 1.102843 0.99056953 1.0728884 -1.7534524 2.5615172 4.217732 0.04682149 0.8372083 2.7631636 5.1644697 -0.6899912 1.1181175 0.7641943 -1.2417194 -1.73346 0.5204327 -2.623371 4.3611255 4.01908 -3.617286 3.4915822 2.3207672 1.1670778 1.5196737 0.4919961 0.96072584 2.8840227 -6.4108424 0.99465984 -1.562317 -0.53786826 -4.0868483 -0.011323109 0.3829752 2.001756 -4.37013 -2.6370466 -1.7353863 2.2006047 1.5509772 -2.9761214 1.763571 2.5073786 3.56639 0.7152265 -0.785185 0.5682104 0.6313925 2.8124857 -1.7403067 0.895225 3.261142 -1.6196206 -0.34999877 -0.20159514 2.9726398 2.030534 -3.6231606 -2.392752 -1.4948231 -2.0544546 -1.9207151 0.14584687 0.46446592 4.824702 -4.0038543 -1.9975821 -3.011019 0.9652154 0.8743961 -1.5098591 0.7164749 1.8538339 1.893675 3.1279545 2.0191116 1.048388 -4.271599 -0.9547469 1.2809551 -3.551312 6.671543 5.9842134 -1.3310276 2.6972048 4.481708 2.0961223 -5.1107025 4.331307 4.238612 -0.8983471 0.7456234 -0.05658883 9.11421 0.9968759 -0.7413974 -0.41222584 0.25893137 4.007239 5.957259 -7.187576 -1.1169535 4.4430003 -3.7134643 0.91389906 1.176136 -0.11812283 -5.430854 1.2181643 0.5503385 0.89386326 5.4985156 3.5093944 5.0895596 -1.2230173 -5.346903 0.9292164 -3.6415854 -2.8001437 0.5528846 -3.868458 6.600022 2.708806 -4.7071004 0.27296656 1.1701187 4.317728 2.305283 0.7826245 -0.8788217 -2.512999 8.723659 5.786642 -3.045913 -5.103662 1.5937953 -1.2760365 -3.423225 1.6712282 3.2200675 1.7969606 -1.5867984 0.32623887 2.3371348 1.2671356 4.473176 5.216967 2.294004 -3.1420734 -1.0078162 1.3324549 2.5937877 1.1421584 -0.090444446 -0.723204 -4.630343 -1.6401689 2.4439454 4.034896 0.07069525 -0.4041689 2.3650453 1.6209414 3.1071362 3.821197 0.4994524 0.27260125 -0.17845958 -0.85731786 1.327444 1.6717228 -3.8425415 0.80766433 4.580892 0.33466575 -1.6968626 1.8278109 -2.9941537 2.8267772 -4.611631 -0.42922005 -2.1225986 2.2364442 -3.2028408 2.0404367 0.11994164 2.0347903 -4.303052 -1.2885423 1.0066116 1.0017406 2.175316 -0.99808216 -2.0898604 -0.29126906 1.6308061 1.3318902 -0.12971348 -1.399468 2.1131322 -2.7295291 -0.9938381 -0.81377053 -2.1470997 0.18557832 3.3305845 1.3670212 0.30997816 2.7039623 -0.8877835 0.29179192 2.6135283 -3.1460867 0.8155824 0.76247543 0.3003835 -3.0919764 -0.92017937 -0.9861948 1.6526041 0.15685947 2.9059625 0.7638445 3.100566 -3.1987286 -0.96274865 1.3343734 2.989506 0.7664002 4.266656 0.7386255 -0.8135422 -1.8494252 -0.3648082 0.1355317 -1.9903922 -0.46323866 -0.9717885 0.41120088 3.7849617 -1.991099 0.81659704 -0.12515518 1.7516686 -0.09978019 5.6097593 -2.666905 2.8220563 -3.0479906 -1.2331161 -4.011727 -1.4449599 0.8723415 4.065166 1.7517796	N-acetylphosphinothricin is a member of acetamides and a member of phosphinic acids. It derives from a glufosinate. It is a conjugate acid of a N-acetylphosphinothricin(2-).
44224012	-1.3216047 2.4621577 -0.91380686 -2.4397566 -0.44032794 -4.813567 0.2034701 2.0790823 -2.8440099 2.0675151 1.8201432 -3.3082824 -0.07413148 -0.2263579 -0.0474132 -1.6850779 1.8594952 -0.7693106 -5.4384565 3.2349825 -3.0280535 -4.009646 -0.5336717 -3.4580092 -1.4810953 -0.10722215 2.313116 3.378504 -1.2323823 -3.720348 -0.8003794 -2.0988142 0.022614356 3.6968365 2.7790756 4.59474 -0.11083707 3.7302868 0.3892275 4.324334 -2.3680272 0.2535928 -0.1136054 0.42611554 -4.199582 0.6840053 1.0869536 0.52420825 -1.0191679 3.5599413 2.870292 1.9150193 2.1469033 1.701922 1.555804 0.24992993 0.28668654 0.6460954 -0.3053067 -1.3406142 1.3358667 -2.4772635 3.102068 2.7320573 -3.5364628 2.5612328 2.7194834 1.8075206 1.6491851 -1.3202693 1.6268324 2.5478253 -3.151751 0.68254256 -2.0148194 -0.7957015 -2.5744667 1.0988761 0.6930078 3.1889591 -4.0562725 -2.8946848 -0.66799927 3.1523852 2.2764206 -3.3556302 -1.7976012 1.2250224 2.1516912 0.20547582 -1.2678709 1.4414722 0.17185833 3.0099852 -0.63788325 0.6688366 -0.5238855 -1.2934484 -1.4656221 -0.9313692 1.5859036 -0.29429662 -2.3585882 -3.0910058 -1.3313121 -0.89447683 -2.9547849 0.4354891 -0.3326199 1.6257848 -3.1335468 -1.3826239 -3.7922883 -0.70237714 -0.30049345 -1.7269548 1.2824792 3.921956 0.2939524 2.8334846 1.4499161 0.67633915 -1.9038799 -1.8851578 0.61760193 -2.8121884 4.872357 3.8601983 -2.4559867 -0.0434193 3.298585 0.70207965 -3.3811069 2.8693368 1.8864144 -1.2437553 -1.1050371 -1.0599917 7.5775337 0.83539844 -0.7929476 -0.88445747 -0.3748198 3.5965948 4.5498614 -5.1676364 -1.473589 3.2712083 -2.1481094 0.26888803 1.3891815 -1.1414489 -4.07553 0.99165857 0.30466536 0.47693777 4.49098 1.9984486 4.184205 -1.4084041 -5.762378 1.1598318 -0.92020744 -2.0987782 0.75168985 -2.7775822 5.597367 2.685635 -2.46252 -0.023406982 -0.31729248 2.7057738 2.838771 1.0135667 -0.60234284 -0.25620243 5.5688934 3.1970074 -2.9153738 -4.2911377 2.2476397 -2.4702466 -3.0444114 1.6737267 2.4264195 0.8757546 -3.0411634 0.13505363 2.0725331 1.7664782 5.324067 3.6935415 1.3361682 -0.90763557 -1.3266895 1.2665396 3.1773221 1.2420524 1.9522069 -0.9017275 -3.770192 -1.0521367 1.2303256 3.6154838 -0.772583 -0.43207616 1.8716216 1.0956426 3.0084143 1.845569 1.0033686 1.0421603 1.1427623 -1.6684306 2.2746234 -1.2732666 -2.57384 -2.031105 2.4220192 -0.8002329 -1.171721 3.6663163 -2.8820522 3.2302058 -3.9994133 1.2314342 -1.6495359 3.2712004 -2.7929614 2.1312795 0.17709398 0.7790594 -2.6913188 -0.75558865 0.8990887 0.31117767 2.2088177 -0.69099283 -2.880847 -0.8252002 0.104710795 0.4691456 -0.13521984 -0.86720455 2.417006 -1.5172954 -0.99668235 -0.25333393 -3.5595596 -0.097933695 4.2111883 1.3969343 -0.770661 1.4365416 -0.91255915 -1.4757133 4.3262258 -2.0284138 0.2405262 0.0071133226 0.67443275 -3.6705477 -0.13276948 -1.9404944 -0.81579536 1.1370559 2.650409 -0.26206014 2.8582747 -0.9811328 -1.4212874 0.21936992 2.208514 2.252385 2.1380572 0.76859635 -0.8422979 -0.91373223 -0.63048786 -1.1205523 -4.354556 1.0564371 1.424244 0.8045365 2.652832 -0.70205486 0.8026537 -0.0063272687 2.089095 -0.34151477 4.4717135 -1.8525681 2.2592247 -2.6622267 -1.3301299 -3.7658722 -0.47504276 -0.0030726492 3.3942115 2.0738947	N-formylisoglutamic acid is a 1,5-dicarboxylic acid compound having a 3-formamido substituent. It is a dicarboxylic acid and a member of formamides. It derives from a glutaric acid.
22475	1.0237253 1.5606139 0.26479706 -3.1616244 5.872665 -2.4963431 -1.8736919 1.2525088 -3.2275562 2.3080103 5.5066643 -5.0322742 0.84678525 7.103719 0.8284104 -4.954701 -1.3770913 1.2602718 -12.114364 1.6893356 -0.124888875 -5.8030496 -1.2137315 -1.7181542 -4.394363 4.3591084 -1.9559866 7.7752676 -2.4302018 -7.9968247 -0.623487 -5.8252335 -1.0517398 1.8247845 4.6738343 3.9190397 -1.7910967 12.628266 1.504005 4.5356164 -3.2605069 -1.4051392 -4.0681443 -1.9241984 -8.360707 2.5640545 3.7782006 -1.3321418 0.65433127 0.51757604 5.203418 -2.9092572 5.8720574 -2.311308 6.089167 -3.1720285 0.52429175 -0.60830665 -1.963848 -3.504511 0.5211571 -5.512362 3.206118 4.5724945 -0.45688838 4.0871854 0.797983 -1.3142443 3.1438508 -3.2784944 -0.66626227 2.450629 -4.4722095 4.065664 1.2088917 1.890547 -8.4546795 3.0631652 1.6766087 5.903197 -2.8241334 -0.19870055 -2.2891722 3.4292254 0.71452254 -1.2463801 3.2042863 3.455148 8.410294 -0.10242969 -3.4225712 1.1028678 4.800407 -0.2245112 -2.5633535 2.513196 5.397935 0.75381255 2.9859223 2.8405194 2.553432 -0.13668165 0.50161815 -0.5746964 -9.727907 1.3265021 -0.2809534 -6.7350435 4.89867 8.466804 -6.5807257 0.23937708 -8.70288 -0.78285134 5.457324 8.547017 0.7400863 3.2076378 0.071746305 4.0277543 7.49024 -2.0416024 -3.312545 0.8988484 0.5085073 -18.506388 9.897696 10.377521 0.64425987 7.531782 5.2061687 -5.4246 -3.4006453 2.0798855 3.4664292 5.1609488 2.42558 0.8423774 10.646102 1.8173139 -5.7472 4.04417 1.0875797 1.5068676 9.654411 -8.324238 0.59265465 6.397885 -6.063014 0.6723928 3.8080096 -0.59669244 -11.27529 1.1017228 -5.144715 5.35599 1.9161992 6.179111 12.055575 -1.6920824 -5.106307 7.050351 -4.4166217 -5.836145 7.1460934 -2.4371037 2.8595667 9.438945 -1.337981 6.5758343 9.018582 10.047497 1.2712305 5.574788 0.88960916 1.056488 14.684447 3.203012 -7.720899 -7.5362544 2.81307 1.1567909 -5.6268625 -8.544199 5.461946 1.7283349 -9.40451 5.1654596 -1.1148081 3.7737865 9.618023 10.98016 -0.043476626 -2.3880444 0.600602 -2.6114058 0.6461263 6.4970794 2.4758432 2.1930397 -4.3889365 -2.0612514 0.51027405 -0.06930771 3.9718595 -0.5382327 0.69252574 0.16438195 3.2661939 3.6180534 -4.259283 0.04213594 0.43399233 -3.9728236 -1.6362337 3.0759287 -2.1270533 3.2146277 6.621454 -0.31390786 -0.08731164 4.6741576 -4.5975237 -0.34603164 -8.437434 -2.9748735 -3.3884282 0.5003548 1.6409558 1.3387419 7.353285 4.1434627 -2.7223842 -5.974884 4.125073 2.633842 6.6264353 -0.6290046 -6.333976 -1.1022925 -0.4664259 1.0800077 1.9142028 -2.2395394 1.3866861 -0.8328208 0.016151026 2.1509209 -1.0451798 1.9692204 0.056835815 7.1893196 2.4357815 0.8462293 0.46940288 -0.62824893 3.4737692 -1.8892374 -1.8966577 -5.615539 4.667902 -4.782661 -1.4354153 -5.5442142 8.411245 1.6381664 -0.102712125 -3.7871144 3.024093 -0.86067927 -4.187877 -0.5079808 6.5421476 5.6371093 4.9340663 4.1904106 -1.3459471 -1.9196438 1.1159873 -4.581294 -1.9616617 -1.8193192 -2.7533245 1.1427352 3.7179694 2.2398925 5.4786835 -2.5030208 1.8674338 0.8431878 7.743981 4.2973256 5.445904 -3.7467344 5.8486476 -7.258219 -3.341627 5.652856 4.484187 3.3107817	Succinylcholine chloride (anhydrous) is a chloride salt in which the negative charge of the chloride ions is balanced by succinylcholine dications. It has a role as a muscle relaxant. It contains a succinylcholine.
72715772	-4.0198765 15.3077545 8.454327 -0.19006075 1.4165196 -39.636814 4.1040187 -1.7319498 24.703518 7.5787215 -2.6197338 -10.502167 -20.83744 17.554865 10.954064 -4.960902 11.1907015 -16.117407 -48.99742 22.52038 -11.359177 -28.20608 -21.025913 -8.907154 -19.141321 5.3974667 2.861524 11.4891 3.8439434 -10.1726055 4.4286175 -2.4430788 5.850172 16.889101 35.491364 -1.950714 -10.17316 19.41177 3.3576696 -0.7659582 -23.48904 6.1201215 -4.7892556 2.1591647 -4.963301 0.57850784 -2.2580051 13.456627 -1.244278 41.403744 12.911556 -6.1358643 19.365776 0.3350923 29.435287 1.5810673 -8.757463 18.322796 -7.8431907 -3.2093298 7.2504725 -14.801546 0.24780312 11.233517 -10.631329 -1.9795872 6.827046 9.4181185 -2.7556348 -16.565405 0.8216102 9.04018 -17.069056 9.778135 1.73603 -13.303158 -31.834835 23.480711 -2.7773168 4.5685067 -15.938032 -13.426437 -9.395392 4.98233 9.545617 -2.7681885 18.508244 4.5582843 13.885763 -7.620005 -1.6879088 -2.051127 -1.6744261 3.5553834 -2.2465322 -10.960713 15.515714 7.251528 1.2264254 -7.448359 18.280563 -2.037207 -26.31766 -0.11620736 19.996418 9.823835 -0.26575893 4.3382835 3.2706914 6.9843197 -13.657187 13.3751545 10.618337 -5.1145444 28.95184 -19.052856 -9.025146 8.800707 20.784954 15.082101 19.34821 6.7802696 -23.647636 -7.1013746 10.761348 -38.90274 30.025251 14.407283 -25.59354 14.597074 -1.3396634 6.382739 -21.673824 30.357735 42.502846 10.105107 11.693028 -6.8583446 26.742786 26.670418 -17.597054 0.6245059 8.5005455 6.6656065 42.512356 -11.212776 -16.274118 30.269112 -25.141022 5.1821375 19.10346 8.295097 -17.948448 6.5728683 -1.5283195 12.821057 36.039658 18.761036 36.938717 -8.787485 -34.02332 3.2449956 -15.241035 -0.24718322 11.118166 -4.2736874 56.172775 13.67624 -19.225164 -1.1453013 15.731509 22.148062 14.93731 -5.4554214 -6.322408 2.8519843 21.766836 21.814243 -4.8861737 -1.8076253 -22.705566 4.7301674 -19.401447 -0.78157663 1.6941088 -8.852674 7.9039273 -17.0054 6.2898803 -2.949427 11.761577 10.718484 3.9969847 14.256835 1.8883402 14.924621 2.623783 1.504988 3.695263 4.2643237 4.0467677 -1.66253 11.161555 26.028448 11.565333 -1.6260275 -6.9272847 1.4806371 -0.7727525 16.607439 4.4384456 -4.754019 -16.628212 -8.420209 -11.397037 15.551061 -2.7383192 1.7381907 8.799145 -13.941611 -5.463566 -5.2635074 1.3360472 18.469736 -7.10058 -20.6479 -19.202118 4.2961564 11.23741 7.3338394 1.5644896 5.1229935 7.549787 4.835461 -6.1401033 1.562328 22.970123 -1.3390006 -26.799572 -12.0181 -8.543017 -4.6175113 -2.405033 -2.6637695 17.4381 6.0475636 2.8275912 -14.15218 -4.1652927 -5.23003 6.20472 6.194186 -14.127894 11.801108 15.12609 17.588951 -0.70427155 -29.456089 -13.782478 8.785322 -16.322626 -11.379229 5.668787 -1.1976925 3.8671532 -8.373149 14.513724 8.974914 18.143162 -2.2567432 2.1683385 1.0741892 0.685817 0.51331645 30.510946 28.544874 -1.9447936 -13.533995 13.549881 12.129593 2.7759316 -7.7934117 3.0733883 0.122430086 19.116781 -17.19338 -12.743266 -9.818155 24.22754 7.549793 5.9369617 -10.369296 33.791492 -2.3877447 8.579493 -27.069847 -3.9169245 -8.469073 15.33283 6.7972736	Alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp is a linear pentasaccharide consisting of an alpha-D-mannose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), joined by sequential (1->2), (1->3), (1->3) and (1->3) linkages.
9017	0.1279123 1.0746875 -0.9358675 -4.8022275 -2.5457168 -2.7880821 -1.4318032 1.4930248 -0.7210926 3.044692 2.2481492 -3.4918575 1.4388517 1.4705977 0.59745276 -2.616635 0.44858277 -0.8158633 -5.351005 -1.4002743 -0.5803817 -2.8224373 -2.2508261 -4.716871 -2.7205162 -1.5676553 1.378906 7.6950984 -2.0328588 -3.1692798 0.28008384 -1.3957076 -1.0551447 1.8941962 5.042338 2.6103427 -0.8649726 3.0079272 -0.13010131 0.24222523 2.072449 0.32839933 -0.49093208 -3.9673815 -3.8035226 -0.17648382 -0.31247365 1.685077 0.80420965 4.519263 3.7837605 -1.7618492 2.2985032 3.204699 2.632389 -1.8992968 0.040636063 -1.2157995 -0.3377457 -2.8891003 0.28824806 -3.3067415 1.9131436 5.9457197 -2.1496277 2.933944 2.628796 -2.0757887 2.3452504 0.67471445 1.6052513 2.0251713 -5.559538 1.5551567 -1.9673831 0.35179818 -4.3635764 3.2693026 1.770817 0.18714476 -4.5024767 0.38305748 -1.2646807 2.8614419 1.8766 -1.8813832 1.640548 -0.38677073 6.0105824 -1.095223 -1.1488495 0.727017 2.4773877 0.72984046 -0.45332426 0.4430769 2.1941206 -0.02908615 1.4840837 -0.01570654 2.2363918 0.18551093 -2.583855 -1.7878158 -3.1179361 1.7001593 -1.58114 -0.95580184 0.8050768 3.7936704 -2.4007452 -0.4920317 -5.7150493 -0.7977852 0.4569823 -1.9110831 -0.49959022 3.452379 2.282117 5.583223 2.971557 1.6403608 2.1743765 1.199697 -0.08752511 -7.3121147 5.346229 5.8277054 -1.2530048 3.3585162 4.76782 -0.9988056 -5.5605297 3.7766294 3.75339 0.03528194 -0.9414163 2.960483 9.660344 2.9426072 -3.9079683 -0.4933949 -2.064981 3.0967553 3.8060832 -10.834634 -1.3691964 2.5443695 -5.2018714 0.71467346 -2.0464952 -0.34840935 -6.3736596 3.7054384 2.1424754 -0.6766499 2.8455305 4.926406 6.931885 -2.2294536 -6.5673122 1.3479631 -1.4538306 -5.37124 0.5733056 -0.7117046 3.019992 5.0242414 -5.035811 1.9342124 3.078558 6.985405 -0.420767 2.5243511 -2.6378257 -2.8335807 6.5452404 6.416736 -4.879361 -5.891736 0.81363523 0.39499763 -4.1387334 0.5351563 2.676625 2.00502 -2.709052 1.7743118 0.6897469 2.3034685 1.688986 6.5315614 0.8778426 -1.6301063 1.4414408 -0.39785278 3.196926 1.5408825 1.5900335 2.4735277 -1.7842455 0.52941996 1.4375403 3.9083796 -0.53788275 -1.6804445 1.4824023 -0.84813744 1.5701272 1.3595992 -2.30681 -0.7270437 -0.6323813 -4.4423976 0.45523372 1.458989 0.18264592 -0.26103425 3.5243492 0.6726651 -0.5793391 3.5898724 -3.6648183 2.2129323 -6.3520875 2.0168626 -2.2106624 2.2800899 -1.3814517 2.8170977 1.2991998 1.8557862 -2.1594093 -3.3271382 2.5676043 0.85432816 2.6595907 -1.7129306 -3.2151666 -3.056815 -0.29985523 3.0742667 1.3579688 -1.6273506 0.24618597 1.1749885 -0.01711859 -0.093559116 -2.5328088 1.645411 1.7080683 0.4154682 0.9063414 1.195996 -0.10816658 -1.6536071 1.5335469 -2.1037931 -0.3871989 0.057608724 -0.3025865 -3.0894396 -2.0247724 -1.0012218 1.1022062 3.3461127 0.6598722 1.8924395 2.0153906 -1.4629978 -1.6592535 -3.0360794 1.2105266 2.9058325 2.310464 1.7307724 -0.65164864 0.4133416 2.0302882 -0.17519405 -5.66544 3.1476674 -2.0040436 -0.1879081 3.3052983 -0.51137644 -0.33222443 -0.9345832 4.1540236 3.0102189 4.7652154 2.052472 3.8808055 -1.6744416 -0.42926306 -6.0972524 0.29831356 0.8453568 1.0846852 2.0856018	Citronellol acetate is a monoterpenoid that is the acetate ester of citronellol. It has been isolated from Citrus hystrix. It has a role as a plant metabolite. It is an acetate ester and a monoterpenoid. It derives from a citronellol.
72193671	-5.2011766 11.241032 2.6257339 -4.481531 -0.26985344 -29.726997 -9.231018 1.964061 9.149081 5.8213673 15.828636 -19.73128 -4.7484703 25.504812 16.332966 -2.5037644 13.624923 -5.155537 -39.955738 18.775236 -8.7831745 -19.16367 -4.6057925 -14.718725 -7.079945 1.5934038 1.4032121 20.572212 -3.2454917 -8.098725 2.7914524 -3.4289398 10.298966 13.793088 16.984863 5.819056 -1.471964 11.152776 5.629288 -3.237655 -10.585438 6.052821 -5.8488183 -12.171477 3.920745 -5.396484 11.58109 -3.5941474 3.5506196 26.192932 16.34942 -3.666267 10.690415 6.683298 10.4123335 3.9039316 -13.746748 1.4095174 -7.2901864 -4.008454 -3.5447648 -9.810957 -4.947801 8.682244 -4.096724 -3.2053146 5.609934 6.9294977 -0.7227959 -0.9303515 7.591277 0.47768775 -8.777831 6.250081 -4.6434226 -11.053021 -26.42423 28.457003 12.319591 14.850716 -5.454072 -14.17002 -4.395245 2.262163 5.935089 -3.3146648 1.8290565 -3.268989 22.46461 -10.211213 -3.3391206 -11.32402 0.5175746 1.5897249 4.1884828 -2.4981475 11.049885 3.14538 -6.5181756 -2.5753202 7.94187 -13.318466 -22.085636 -3.4912071 13.655647 7.351209 0.41184968 -7.7350636 6.6242404 0.56759065 -11.986018 2.559251 -2.331624 -3.8962166 23.926346 -12.679261 -3.5733552 2.571783 12.810881 16.474258 16.963633 1.1570948 -15.47435 -7.657145 16.46289 -27.803253 20.918604 15.232334 -19.812687 9.8204 2.7927222 4.620068 -21.724844 11.735318 33.696865 13.668936 2.5778995 -8.858147 17.458647 23.838943 -11.185397 -3.1273258 -0.06819078 9.953026 33.146328 -17.748457 -9.371207 12.649452 -18.507423 3.1337633 20.621124 -1.6828136 -30.994188 7.631461 -6.562166 11.47624 22.57673 8.6358185 15.810567 -16.960518 -20.782585 3.3684437 -7.071042 -6.1500177 21.679436 -7.855643 38.864437 15.759887 -11.475101 -7.088426 6.5644493 14.458171 15.729576 -5.3209877 1.3314981 0.8122705 16.805573 11.353523 -9.090511 5.316775 -1.6771472 -2.6747508 -23.042978 -6.7890472 7.3460283 -8.103204 -6.7334056 -1.7369887 1.030568 1.6228968 11.756422 2.9139588 4.4065986 6.108038 -8.843979 6.9008546 8.718552 -3.9440827 0.23187383 -0.722659 4.6931343 -11.485106 8.16182 14.896316 2.6560614 -2.9379015 -4.8346252 -3.4399843 7.811054 9.609975 -2.289865 7.830554 -4.6901693 -5.001202 2.5071492 8.062189 -2.4868658 7.8226247 3.6578174 -10.452847 3.2644668 -13.026729 -10.712112 5.6185412 -12.103568 -10.03305 3.499642 -2.904833 6.3037486 -5.429651 8.935087 17.64571 5.3531713 -2.4245543 -9.364179 -0.18968153 5.9179134 0.68735266 -12.114549 -9.494095 -2.8752217 -12.247412 -8.702021 -1.7187343 10.821719 0.6407318 4.460241 -6.2718935 -5.983474 1.3950193 3.7648568 12.961961 2.2658565 5.7261853 -0.05830591 5.4527187 3.7451856 -21.175564 -3.5061343 -7.000353 -6.579025 -14.052812 -6.163309 6.2270465 -10.500277 -1.1967362 4.5377264 4.8287544 7.0562963 7.379308 6.284224 -5.915539 1.311364 16.928196 25.104748 9.311068 7.1655655 4.1178517 10.525728 2.6040053 -15.06713 -11.457942 -9.356284 9.957487 17.359379 -13.254754 2.335054 -5.640408 20.101597 6.296645 2.543982 -2.252483 24.839508 -4.2094555 8.397729 -16.929388 1.5701265 -7.421247 10.311108 11.252777	7-O-(6-sinapoylglucosyl)isoorientin is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a trihydroxyflavone, a cinnamate ester and a glycosyloxyflavone. It derives from an isoorientin and a trans-sinapic acid.
5481350	0.9433911 12.50943 1.0495204 -8.70565 -2.2343342 -11.993634 -8.798194 6.4033113 3.1815677 3.7529535 9.995955 -13.384084 1.6923094 9.629531 2.0879202 -1.2113804 -0.51462847 -0.5695673 -19.00178 5.32127 -9.746486 -2.1184478 -7.130949 -8.145112 -10.191743 -3.0181797 -3.8302848 15.110819 -2.3324835 -10.905914 4.9695954 -1.4755776 -3.7623997 5.4074073 12.82878 3.597398 0.69423676 7.6378818 1.9667995 -2.3645875 -5.244399 1.8553925 -5.1698003 -9.939386 -10.492242 -4.256298 5.6259546 -0.8887782 2.471717 5.510105 14.360056 -2.1285305 3.7953937 5.43579 5.942484 -6.256964 3.671914 -5.7135487 -6.0153227 -7.1123557 -5.729877 -8.499023 4.074926 12.052482 -5.6910577 2.960682 5.088566 0.5711087 4.5653 4.928783 -1.5112002 5.707423 -12.506271 2.0935204 -7.125494 3.1997464 -11.545578 11.178141 5.3476195 10.559607 -4.1583548 -1.1322145 0.10982638 6.4422154 -0.1589984 -2.2044077 5.4547033 5.367307 16.8539 -9.474696 -5.7544417 -6.3400273 4.0736513 1.0120801 -3.6354837 4.2044134 6.049427 -2.2976336 1.4304783 1.7910742 4.0631967 -0.6118651 -6.6578045 -0.88652 -4.9592485 -3.9999216 2.4365869 -4.4749174 -2.95341 11.818769 -5.2243066 -6.6645217 -10.928122 -1.1617373 7.519665 1.9473577 -0.001174815 5.188131 7.0281363 5.5544415 8.236907 -2.2910683 -11.882767 1.2757608 5.047347 -12.8079605 20.888306 11.835579 0.5745887 7.17316 10.688361 -2.068146 -13.607565 11.197168 12.973827 3.5533469 0.8283874 3.0328233 16.04459 7.9270473 -1.6073571 -2.0716724 -4.638703 4.075241 12.536936 -16.754898 -3.356142 14.25845 -10.75555 0.37660968 7.463231 -1.1010455 -16.846437 3.2277336 -0.99303925 1.5018154 8.8043995 11.877852 11.540351 -9.013817 -6.604845 -1.557743 -11.897292 -8.334124 0.25436193 -10.382453 20.095625 9.598417 -5.7634606 2.5398004 4.0770307 2.9522328 7.5785985 0.2819065 1.369411 -5.6237698 7.9769564 1.5060033 -3.2727823 -4.2063394 1.9543011 -0.47281188 -0.8054595 -2.5413222 9.101468 1.3024099 -3.4226546 6.3356113 -1.8921688 1.3073761 11.657869 8.056473 1.4554893 -6.1431546 -0.44663095 -4.7335925 0.34117854 -2.0723236 -0.14722869 0.23941302 -1.9277654 -1.2289515 5.432762 10.61702 2.1191783 2.9897168 4.5305085 -4.999541 7.3419905 6.328975 -0.42861268 -1.6863763 1.1162941 7.3429527 -1.8028275 9.194163 0.55443275 8.610408 7.620332 3.0141335 0.22739805 -12.272559 -8.785515 2.3389754 -14.056583 -1.4077649 0.23044486 -1.393816 -1.0567439 -2.2579384 6.087106 12.443745 -5.0235786 -6.3958197 4.4860444 2.6599023 10.702047 -0.09647816 -1.9137964 -1.0355195 0.4063095 0.07655923 -0.7561368 -2.0613441 4.494671 -1.2948971 0.20987396 -1.4102052 -3.5660257 -3.761648 6.923846 2.0857694 7.714428 -3.6169472 -1.4644108 3.2305148 -0.5924302 -9.010159 -0.79752696 -1.0204669 -0.29588282 -1.6085759 -2.0097816 2.324384 4.9799175 1.6160924 -1.4782453 1.633491 -0.81026757 -0.31670642 0.24414305 -0.94175017 5.538966 1.4582936 17.584673 1.2043066 3.3829675 -7.1644135 -2.192283 -1.1395618 -0.9327262 -3.5533223 -5.634749 3.1751528 5.285038 -0.71708035 1.6999445 -7.6372356 0.27058244 -5.2002563 8.495844 3.035883 7.8133197 -12.410742 2.790634 -11.013197 -5.4890676 3.7607236 -1.3120501 2.9404955	Tenofovir disoproxil is an organic phosphonate that is the disoproxil ester of tenofovir. A prodrug for tenofovir, an HIV-1 reverse transcriptase inhibitor, tenofovir disoproxil is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has a role as a prodrug, a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It derives from a tenofovir (anhydrous).
9547091	6.6245804 14.770205 3.7766714 -13.327644 2.667279 -13.792488 -6.378968 11.691086 -9.931747 8.216497 15.891171 -15.643913 4.7696934 -4.8797727 -2.9731977 -8.196232 0.94033146 12.114848 -23.038221 2.5570667 -10.543324 -7.390944 -0.53857285 -23.568739 -8.3662195 12.777555 0.44388038 18.236961 -12.870923 -13.256541 1.4337896 -9.435268 -3.1214786 12.264484 18.070694 12.324027 -7.6010466 26.523176 -2.3983335 12.905142 -4.8986106 -14.444819 -4.142951 -8.383328 -21.947697 1.4850622 -3.1588366 6.8666315 -3.6130927 11.694344 17.58349 8.313269 11.438743 11.950334 11.407257 -14.062406 1.517746 -2.3569067 -1.7574825 -8.601237 -3.2068675 -21.82741 4.4138374 27.61892 7.285693 3.3871574 2.1798604 -2.575015 10.836953 -4.1841116 1.8530266 -0.32038745 -13.099053 10.899667 -4.996981 2.6748757 -6.8201942 14.255664 4.4563513 6.7282133 -13.455886 -3.6109052 0.9975531 15.150303 4.2801375 -1.574677 6.910186 8.359682 24.862043 -14.09572 3.9720716 10.008348 12.849433 -1.8131019 -2.0105534 -1.124629 6.9676 -2.6949356 10.937721 12.510285 12.932548 9.351078 -11.20323 -2.9087615 -18.800789 7.5452023 3.5553663 0.30959588 6.6021857 18.601078 -9.281931 6.263894 -19.084076 -3.5879061 2.854205 1.3791934 -6.514941 8.468402 13.825122 17.517176 23.87192 5.483208 -13.4041605 -1.4840126 11.38309 -32.136505 19.359806 25.412624 0.54778713 16.211512 23.46409 -11.976325 -10.396401 10.947234 19.175983 -5.292646 8.455525 6.14284 29.057104 3.3289304 -11.3001795 0.99408954 0.27620402 10.041084 25.285414 -32.498734 -9.402786 25.035688 -18.552628 3.0955446 7.3995686 0.26527947 -17.736975 4.969807 -9.316036 9.0721655 13.499418 23.631569 31.381252 -4.5850286 -23.08476 5.2601304 -12.676163 -14.3622675 15.750483 -1.361106 16.474495 19.411808 -12.052892 13.598211 9.251748 18.07781 -0.8342178 2.3785436 -5.207181 -1.7290251 31.7052 10.519021 -21.421585 -23.220104 2.9040174 2.123951 -11.376996 2.2729404 16.227757 9.957765 -3.6725585 0.009168476 11.181935 15.499716 6.025477 27.33198 -1.076322 -3.987603 -0.6161996 4.5800548 6.039999 12.550051 8.000644 2.6253877 -15.855871 -1.8682415 8.087484 7.777974 5.74831 -11.737428 2.924879 -0.93462944 3.0130446 3.9072528 -8.118422 -0.7664249 9.90437 -17.02249 1.5465049 -1.2333156 -10.984546 -4.2305794 22.055979 -6.186628 -8.992962 13.245167 -12.8821335 11.309634 -37.60919 4.568155 -13.6430025 1.1885178 -13.0703945 13.620718 4.369666 7.9976506 -11.210112 -11.81875 2.8795912 1.9759285 25.369272 -1.7974814 -11.473579 -2.5329056 -1.2560258 -3.8642373 6.3811064 -6.023174 6.4474187 4.5538015 1.8098246 -4.7259974 -7.0050273 17.116432 14.06784 -0.46060923 -2.6440938 2.2591484 3.8349552 -4.8528376 13.846464 -17.49676 -12.717844 -7.2159595 4.8176656 -12.499166 -1.4694067 -9.412356 13.215044 -1.0539169 4.7658577 -10.546111 15.885943 -8.699017 -10.752122 -5.0140553 5.050477 3.162501 5.2413855 25.402216 -8.139279 -11.0312 14.18585 -7.5778217 -9.589255 -1.455425 -8.061754 -2.8192074 18.49916 7.332909 5.051953 -6.2083926 13.4962225 9.621735 18.272064 1.8810632 13.887089 -3.2978828 8.7441 -13.19566 7.414852 0.5054236 8.211363 11.067233	1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a linoleic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-).
16061341	10.309759 11.626415 -0.64646477 -10.522591 -5.852458 -11.070538 -12.473198 1.7141178 -8.4228115 16.213 17.667763 -14.408023 3.7369857 10.991835 2.8375602 -2.661107 11.924915 3.198064 -18.49559 7.4191027 -10.528161 -9.067182 -8.517234 -12.915698 -14.808831 8.654595 2.790329 29.260897 -7.6662755 -12.015339 2.4048243 -3.6069787 -7.3645053 10.574315 24.995005 7.5027847 -4.385251 15.446106 -8.617369 7.5489345 -2.500782 -9.324158 9.544127 -2.4473848 -11.81792 -2.6819818 3.2232623 0.6060156 -3.9253867 11.678789 14.694781 1.523697 14.074831 4.374931 5.9076347 -1.9400382 1.4273378 6.048973 -1.1099913 -4.7530546 5.049041 -20.132921 -3.485739 25.859043 0.58332115 0.070745386 4.1321216 2.8394504 8.290766 -13.005241 -2.1516638 1.1084358 -11.155693 1.8676038 2.3059955 -2.2153032 -5.878368 19.093193 8.415168 8.01525 -8.96159 1.0076935 2.2728407 19.656054 5.691308 -9.0596285 4.829776 -4.084327 27.046717 -15.401201 5.848785 2.4604027 6.2117505 -1.0965699 -4.413503 4.9459214 -2.7031407 2.5422163 -0.7374359 5.1927295 4.760143 -6.594341 -14.082454 -0.055442974 -5.2997713 11.35199 -8.572423 -7.5858426 -1.2582918 17.097124 -14.3622 4.0541043 -8.632703 -4.227202 3.7841964 -3.1823208 -7.6765075 8.133667 13.2053585 18.562634 19.467445 5.463542 -0.4282452 -0.90813893 15.882904 -32.608036 20.09989 19.835562 -8.8930025 18.98777 19.335184 -8.65099 -14.1365795 5.203044 15.372656 -2.946355 8.948387 5.8477626 21.31437 10.099597 -12.083524 1.8958204 2.8529441 9.8192625 10.231479 -24.358887 -9.831903 15.722351 -14.62238 0.18394636 -4.8706717 -5.9365983 -16.692608 6.047814 1.7139113 -0.9104964 5.3129306 15.126064 22.569036 -5.793578 -18.935162 7.776236 -9.273026 -12.1476145 -1.6008682 -0.49133736 9.75905 13.523609 -8.836581 4.746356 0.2909689 13.30936 -1.6338631 6.9201736 -3.8083177 -2.3076162 12.755003 13.572481 -14.583525 -8.751185 -0.60857445 10.888097 -10.390335 -0.20770189 14.705823 4.306782 -5.313061 -0.45900363 8.822191 14.122417 8.3294 20.826624 4.7407017 -8.55939 5.344601 5.6688876 12.1132555 7.3428364 9.537457 7.7070436 1.9740366 1.2892605 10.5466585 8.592382 8.664422 -0.3562522 4.5038705 -4.416188 4.2493978 3.9801934 -5.2041373 -2.0140939 0.90510774 -17.571543 3.637952 -0.32890666 1.0399423 -10.67076 6.3873677 -4.4774127 0.34221998 4.4545135 -11.611946 4.546803 -19.314276 -1.378965 -12.781771 0.034029685 -6.876172 14.569906 5.0718713 1.0118777 2.4163694 -8.912555 7.1316853 3.850235 16.792799 -1.7565796 -7.6721215 -12.80864 -9.895917 -2.419824 0.91898686 -0.68716156 -4.5612683 6.0176206 -2.3649929 4.4499755 -7.796338 7.3508205 11.858926 2.1889079 -3.263349 4.6366463 3.9488423 1.5705192 15.688668 -8.071372 -8.306317 -2.0262413 -1.177202 -2.390402 -9.086542 -4.6607294 -0.60867095 -0.90415096 7.0874066 -8.4053545 14.693624 -4.0308495 -7.8247066 -6.904314 -5.3109107 9.757076 6.4925876 10.851306 -2.3986354 -1.1367509 8.476569 -13.498599 -18.683123 2.34774 -4.892737 3.3008437 10.710806 1.0905173 -9.7361965 -7.361966 17.03417 12.838651 9.398557 2.8057475 18.515158 -2.7894185 0.31616372 -15.059628 4.6466827 -2.2295527 1.6955569 7.425882	CE(22:4(7Z,10Z,13Z,16Z)) is a cholesteryl ester resulting from the formal condensation of the carboxy group of all-cis-docosa-7,10,13,16-tetraenoic acid (adrenic acid) with the hydroxy group of cholesterol. It is a cholesteryl ester and a polyunsaturated fatty ester. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
102463	1.6164912 2.6964889 -2.6273763 1.3273268 -1.4918662 0.5545977 -2.0485828 -0.095690995 -1.937624 1.1613955 0.51174456 -2.296294 -1.1173857 1.3669789 -2.118329 1.61144 2.2278178 1.2334942 -1.8044742 1.5135996 -2.462455 -0.5315152 -2.3965013 -0.8175887 -1.841343 1.599521 -0.39463234 2.7271855 -0.5157772 -0.104573324 0.7408959 0.7319623 1.4269937 2.777042 3.4882112 -1.1146976 -1.7900878 -1.2061187 -0.7194339 -0.28899834 -1.8824673 0.7528397 1.7563105 0.5268047 -0.98642606 -0.13206847 0.47659612 -0.008969128 -1.5529301 0.70233184 0.94660074 -0.44631913 0.05213993 0.067821085 -0.62234217 1.7764454 0.32324213 1.248324 -2.1770923 -0.5248316 1.2608297 -0.3587544 0.06331487 2.3145983 -0.7307525 0.28027618 0.8186803 3.340764 0.34519458 -1.1272485 -0.36965245 2.6448488 -1.5454376 -2.40743 1.9058208 -2.3855662 -0.42655128 4.3530183 2.8701756 2.1019683 -1.810734 -2.5136592 -0.33624625 3.642309 1.98942 -2.1577795 1.243495 -1.4811614 5.6893206 -2.86892 0.63939214 -1.4058682 -1.6619813 1.6804633 -3.1248913 3.35834 -1.3663687 -1.4481847 -1.33384 0.14078751 0.9963636 -3.1625953 -3.8591447 -0.4909249 4.290516 -0.11805911 -1.2639389 -1.098431 -1.9133666 3.4055598 -1.7882707 -0.64315736 0.17261654 0.5594946 4.1841764 -2.6000552 0.59107786 -0.54682195 2.4831302 2.7918603 -0.5431394 -0.25105375 -4.284915 -1.3627763 2.8227215 -3.0073066 5.1596403 1.0118892 0.0074753687 3.1362548 2.533774 0.11754817 -4.3915625 3.2166848 5.23343 0.17624539 3.0812402 0.43409324 1.1596234 2.8000944 0.40667695 -1.5555665 0.8612337 3.6112747 1.2317024 0.7913891 -2.3758137 4.459996 -0.93737525 0.38391167 -0.80365 0.84529305 -2.4841096 -0.4461873 -0.22943045 -1.4625074 3.9333863 0.20771408 1.1577836 -2.1848218 -1.3880674 -0.30559024 -5.520686 -0.6986472 -1.0683607 -3.0451205 4.048644 1.6757793 -0.29091778 -2.5616903 -2.5319645 0.15122005 2.1748776 -2.0833402 -0.06953396 -0.6012012 -1.4549768 2.283242 -0.6927082 0.97918487 -0.19011301 0.44435433 -1.9640896 -0.711738 2.9829197 -1.2645836 1.6224134 -0.5888778 1.1044316 -0.14669296 2.6742697 2.5271165 2.9614692 -1.4340078 -2.7451103 1.7738616 0.66246545 -0.46139938 -0.2910586 0.53187317 1.1401194 -2.135828 1.9979234 2.5789297 1.8509337 2.5086231 0.47548538 -0.4204077 -0.8876138 2.6507316 1.3227755 0.34918725 0.21400577 0.3480962 3.2344906 0.7063156 0.9682459 -2.9441407 -2.189476 0.50932246 2.9225488 -3.2526445 -1.0894691 -1.3659693 -1.5169151 -2.687902 -1.0672287 -2.775024 -1.37239 0.6656999 -3.0318933 -0.55723405 1.7981644 0.6524421 0.23436606 1.5783796 0.98979414 0.7170003 1.4660431 -1.5636731 -0.8390444 -3.681454 -2.64405 1.3182025 -2.4823205 -1.0701365 1.7101715 1.110798 -0.7743069 0.19683212 2.899867 0.9517562 0.5727038 2.0495822 -1.7043095 3.0486183 2.3912601 -4.2171574 0.6505893 -1.2953029 -3.5449042 0.14090711 -2.786334 0.61051714 -2.7433047 -1.6508646 0.2625302 0.17652556 3.180775 2.373207 0.19646344 -0.17959467 -1.2290707 0.80759686 2.2988482 -2.4360037 -0.84962946 -1.6562626 -1.555789 -2.1361334 -3.126766 -3.326744 -1.5020748 0.6758019 1.1273869 -3.866853 -2.0647988 -0.669891 2.2845628 0.37754366 0.09694715 -2.5017467 2.976165 0.17174062 0.15950456 -2.8433552 1.3953798 -1.3202704 -1.7128788 1.5408647	2-aminohexano-6-lactam is an amino acid amide obtained by the intramolecular condensation of the terminal amino group with the carboxy group in lysine. It is a member of caprolactams and an amino acid amide. It derives from an epsilon-caprolactam.
10873133	-1.5991 6.025993 -1.561343 -7.8732576 3.8164802 -9.4122715 -4.460044 6.441461 -4.0776224 2.4197185 7.561984 -8.200019 1.4326189 3.4652832 4.539184 -1.6027887 3.8043578 1.0687406 -13.177183 5.473108 -6.5398436 -7.642087 -0.62219405 -11.573599 1.9799889 0.6759635 3.4276514 9.252785 -3.7121534 -5.647687 -0.6407744 -4.413408 2.8508303 6.466256 1.8285525 6.697672 1.0269264 6.569053 -0.37261823 4.0667677 -3.8731687 -1.2253797 -0.22987495 -4.7757406 -5.3153973 -1.965418 5.7270923 -1.5453398 -0.9837889 9.699389 7.7712784 3.0796037 3.5795407 5.269478 -0.3455717 -1.6030836 -2.415574 -3.6192164 -3.25326 -2.5397868 -2.5015097 -3.972387 3.144375 3.7130365 -1.9470017 1.8650043 2.3810875 2.3239863 -2.4276087 5.4358134 2.048315 0.88282686 -4.591644 3.145613 -4.586841 -2.9189134 -6.2875414 6.7857256 7.516165 9.254072 -4.0478787 -6.2120223 -1.2498221 3.0738473 1.4040515 -3.9639764 -0.14188737 -0.54056007 11.618924 -1.7692128 -0.9218358 -3.9828036 -0.953434 3.7909079 0.7687458 1.1278547 1.5577911 -1.6582309 -6.9718614 2.5053587 2.0844147 -2.1568112 -8.714893 -4.1804633 4.3274884 0.36328 -2.0624065 -2.9537 2.2430046 1.4873714 -6.5284615 -3.6929367 -6.0870733 0.7120852 7.389087 -5.113277 2.2477221 1.2103478 1.2689376 9.797163 4.856204 0.22467065 -8.513326 -2.3115256 7.910228 -8.449067 7.903009 8.845383 -2.5756714 3.3001018 8.807654 -0.19910935 -9.354714 5.047902 8.268368 2.6894383 -4.0708137 -5.885352 8.601524 5.115676 -2.6623533 -3.0563488 -0.55080426 7.338426 12.2838955 -12.006843 -2.8409066 5.2762375 -9.793055 1.663087 10.130754 -3.4709988 -12.469205 4.8678756 -4.1901703 2.2303922 8.940123 2.605986 2.7390227 -7.890368 -6.51815 -0.9817929 -3.9326966 -5.4845967 8.1856785 -5.6896253 15.4179735 6.6492615 -5.6254344 -4.429131 -2.1498146 1.7833499 6.805739 -1.4318534 2.4019587 -3.061749 8.885572 4.100795 -11.098481 -5.5299087 9.022881 -3.4167845 -8.959635 0.061541453 6.7914424 1.5675592 -5.6574073 2.1922817 0.8308118 5.183371 7.894127 2.9752376 -0.4615071 -2.3363006 -9.226846 0.17554224 4.6544785 1.1633353 0.7162742 -2.1215026 -2.8538673 -11.182105 3.6442106 6.6049185 -0.7600122 -3.6429276 2.3579557 0.40328294 7.1312165 4.006681 -2.0397432 5.5882716 1.1228613 -3.2462645 4.6055617 1.513532 -6.935045 1.6232998 1.7230809 -3.9507344 1.8416425 -3.195544 -7.308262 1.2866287 -12.020611 0.21437436 3.5636609 -0.06887765 -2.0850573 -0.7869846 2.0865865 7.597093 -4.0417485 -1.8462315 -1.9505486 2.7988844 0.6726674 0.35890138 -0.017673075 -1.316521 2.0540867 -3.1708171 -2.8494868 -0.5525614 3.8017697 -3.4111183 2.426775 -1.5794938 -4.1441503 5.72573 5.9834814 6.1262813 2.730841 2.0163746 -5.883934 -1.8711445 5.2936497 -9.081701 1.5707537 -4.7128944 1.0519298 -7.341208 -4.5379076 0.9410398 -2.5662653 -0.8879598 1.727392 3.3655534 5.309417 2.6409872 2.262287 -0.93608 2.4772072 10.543081 10.111511 -3.4651458 2.5824537 3.5308704 1.6980181 -0.38661838 -9.678603 -6.9352527 -4.5376067 5.004061 8.969961 -4.4210486 4.499647 -0.42658043 6.3937507 -0.61959815 7.1111073 -0.02364795 7.4177337 -2.2691941 1.29684 -9.243536 5.441329 -1.0262834 4.2990446 4.9802575	Myxochelin B is a member of the class of benzamides obtained by formal condensation of the 1- and 6-amino groups of hexane-1,2,6-triamine with the carboxy groups from two molecules of 2,3-dihydroxybenzoic acid followed by reduction of the amide carbonyl at position 5 to a hydroxy group. It has a role as a siderophore and a bacterial metabolite. It is a member of catechols and a member of benzamides. It derives from a 2,3-dihydroxybenzoic acid.
86289588	-0.7150715 17.523928 3.1405566 -41.80065 -1.347755 -41.30742 -8.506448 13.774239 -22.263126 2.5306597 20.40966 -36.235157 1.6133256 -13.107195 -11.969036 -19.589615 -8.941693 -8.172111 -32.21749 14.393106 -37.829807 -20.07465 -10.545786 -31.256428 -16.290588 7.0883594 20.991648 23.528187 -17.530613 -29.439373 7.960133 -22.319912 -7.954391 29.660212 17.73449 19.23766 -6.923564 17.682892 -4.5392375 39.191544 -7.0902042 -7.235104 -12.38733 -7.410237 -47.857155 -10.476612 1.6094115 13.302709 -7.746722 32.96752 26.999355 13.132157 2.367182 20.27556 19.961042 -7.692799 27.00756 5.035344 -6.6722803 -15.397226 -5.8805323 -20.790382 35.94976 23.761427 -22.696257 20.384737 26.735949 17.190237 -1.4046574 3.3497694 -3.550659 28.102448 -39.96853 -0.4892624 -20.05023 0.5695678 -22.19479 -1.2717544 9.370272 36.539692 -38.001347 -12.8585005 -17.165123 31.768211 24.686089 -19.32419 4.3161125 18.220661 35.61646 -0.23280513 -7.623725 2.0397947 -10.025827 18.211065 -5.651504 11.953775 1.6053649 3.7810204 -19.272896 18.15212 11.669307 10.4703865 -15.636165 -15.939621 1.2745466 -17.40688 -12.533533 0.130157 -5.8798184 31.13804 -30.57743 -26.623737 -34.316097 8.999936 9.545806 -9.829465 11.570581 27.53364 10.566167 27.962816 17.990864 -1.5614274 -21.312763 1.851678 20.882101 -40.299232 48.026314 49.536346 0.124380745 12.453313 56.693844 -2.3423738 -31.653866 36.429623 24.027016 -14.107343 -14.581407 -4.02793 51.55564 -2.3029583 -10.089677 -18.308956 3.6802204 25.012247 37.967278 -50.50029 -7.6998944 23.471418 -33.895065 -4.860444 9.609409 -5.4613767 -23.59435 18.879662 -6.44604 -6.722849 24.403494 17.083233 32.411472 -20.311085 -38.36882 -0.16729423 -18.59008 -34.662605 13.354312 -25.305061 48.434174 18.227528 -21.511343 -0.23240772 -14.627945 31.757963 7.684222 8.762184 -5.6478357 -23.708681 50.55273 46.166836 -56.995663 -66.78876 29.152697 -4.3020735 -16.732477 17.721075 29.207724 14.592318 -13.098559 12.174898 19.475864 34.582542 33.148064 31.909098 6.369705 -23.881548 -9.176683 -0.73741543 15.994672 17.917345 9.512671 -4.000249 -17.69212 -21.93182 10.913503 26.183771 -4.9448905 -12.253706 24.877367 16.960058 21.57715 17.399107 6.31193 -3.435672 4.591719 -7.770376 4.706347 20.853788 -31.524218 0.17894226 13.279583 2.8138628 3.2289126 7.556306 -20.518911 11.471563 -47.538593 5.9133096 -11.026889 9.444838 -33.129395 26.105806 3.8062804 13.260047 -37.77096 -16.016645 19.79201 13.703426 24.690035 -2.4749339 -4.7656226 6.7685103 12.351183 11.234828 4.6776032 -7.2142787 15.345768 -12.926452 -3.7731051 -5.242964 -22.692965 12.724902 32.586258 15.001182 -2.1269298 18.235296 -15.616065 0.0043780133 31.358416 -10.602764 11.971784 -1.6028568 11.270194 -22.62387 -11.914076 1.1049641 13.239735 7.946873 12.45093 20.536314 30.454718 -13.288048 -6.206298 -8.242011 7.5881615 16.11687 33.496605 -10.3289585 0.45386812 9.664183 -8.138397 -5.4952755 -26.030678 1.8751955 -6.918712 20.546793 35.83787 4.3137765 3.480362 8.065148 13.907556 -9.797682 46.15516 -1.4750705 25.810028 -24.715376 -10.974799 -35.751633 2.4399304 3.017214 12.089462 15.621537	Mastoparan-D is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, phenylalanyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa ducalis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.
193343	-0.9811429 1.911092 -1.0605007 -3.3825502 0.14088733 -3.8846288 0.3086996 2.497073 -1.4043466 1.5481806 2.1238425 -4.184554 0.39610764 -2.2621143 -0.8905313 -2.325989 -0.82377476 -1.0424297 -5.0929055 2.3015673 -3.2902744 -4.31921 -2.252472 -4.789511 -1.168778 1.9611218 2.119876 1.661032 -1.9189723 -4.096886 -0.0044171577 -1.5791272 1.163498 3.5566235 1.9866159 3.3333442 -1.0617043 3.884705 0.7658229 4.284215 -1.5311826 0.042742968 -0.88930964 -0.8558822 -4.299935 0.71164757 -0.7572873 1.5267942 -1.7106389 3.4774354 2.6095195 0.85138446 0.7550465 2.355067 3.077145 -0.8420837 1.4187261 0.6728633 0.37073728 -1.9188182 -0.21162832 -2.4452448 3.5282946 3.53159 -2.5243843 2.2561603 2.299639 0.88238776 -0.2497306 1.0444164 1.2059385 1.829481 -4.0180235 0.65995115 -1.8623974 -0.62077177 -2.3650744 0.6108538 0.7270161 2.2973886 -4.5856724 -2.525137 -1.2019178 2.8196337 2.6423233 -2.3910155 -0.07311076 1.7560056 3.3379931 -0.33148712 -0.8225516 1.1571819 0.30789077 3.054936 -0.40400237 0.392743 1.3249053 -1.2534863 -0.9571579 0.8500901 2.4270866 1.4091424 -2.061016 -1.5234642 -1.3968726 -0.49637026 -1.4855624 0.29226723 -0.20055898 2.788417 -2.4736516 -0.7399405 -3.5528543 -0.07869835 1.2236346 -1.7095271 1.212602 2.6229205 1.2491319 4.0781064 1.4212044 0.72138804 -2.8519228 -0.73243946 0.7070297 -3.204804 4.43847 4.164609 -1.2158345 1.5807399 4.3868365 0.6869203 -3.3857057 3.2327302 3.532376 -0.74145776 -0.9252358 0.4735909 8.070156 0.59321976 -0.9164059 -0.4568131 0.49477345 3.5339274 5.1755004 -6.445524 -2.1106265 3.832975 -3.1602483 0.82207525 1.0735772 -0.5557545 -2.9151719 2.3001516 -0.17515227 0.65847933 4.8259 3.0075152 4.177801 -1.2914573 -4.5920625 -0.009320639 -1.7976762 -3.0172768 1.7725666 -2.8542142 4.880163 3.0799122 -3.2297788 0.7341598 -0.024268791 2.859272 1.285109 0.5682753 -0.35395706 -1.3845574 7.2217207 4.5217957 -4.807287 -5.8027143 2.3911362 -1.4063535 -3.54229 1.1742642 3.2458928 2.7291145 -1.6424339 -0.4031803 2.1787546 1.8810407 3.1642728 3.866097 1.068914 -1.883614 -1.1363415 1.0645108 1.4763898 1.7559292 1.3913759 -1.0054947 -3.6580753 -1.2077258 1.025234 2.4624717 -0.62822396 -1.5299876 2.200774 0.6608665 1.827532 1.8626913 0.2353969 0.5942984 0.39832458 -1.4853727 1.715017 1.3139073 -3.1474495 -0.35585904 3.0009704 0.25717378 -0.72931856 3.4143944 -3.1332524 2.6014264 -5.4241686 0.7583227 -2.5618377 2.2034883 -2.8556623 2.8485868 -0.73220897 2.3061285 -3.7971978 -2.6002126 1.2518151 1.2292703 2.1972015 -0.37750986 -1.0929177 -0.79093546 1.2957919 1.0222436 0.5014464 -0.5402503 0.64425194 -1.6991243 0.07506262 -1.4855934 -2.1942728 1.1449405 3.9331222 1.115486 -0.33945218 1.7474148 -1.9291668 -0.02835922 3.3268375 -3.098563 0.40406856 -0.30268437 0.033620015 -3.801487 -0.7271801 -0.87758553 1.2047796 0.5110491 2.8342712 1.4723266 3.6762738 -2.3761663 -1.909226 -0.051929764 2.4338777 2.7205818 2.95057 0.065731704 -1.4036304 -0.6650351 0.44191277 -0.7366298 -3.6591537 -0.024857074 0.6180531 0.3556255 3.9973783 -1.4039892 0.69837457 0.9387517 2.7768524 -0.25731963 5.9317045 -1.6572199 2.799298 -1.1292728 -0.73656356 -5.0075836 1.0976115 0.6460489 3.1395514 2.0853834	N(5)-acetyl-L-ornithine is an N(5)-acyl-L-ornithine in which the the acyl group is specified as acetyl. It is a N(5)-acyl-L-ornithine, an acetyl-L-ornithine and a N(5)-acetylornithine.
112084	-2.045737 7.1295133 2.1377985 -2.4045818 0.94008434 -13.93825 -3.12137 1.6628352 3.727909 3.9113612 4.9319835 -4.9424458 -3.4143913 3.5813 3.8820152 -2.199907 1.7782546 -4.368902 -14.012278 7.4657264 -5.5585384 -9.455941 -5.299274 -5.7629147 -4.8160424 0.105719 0.9965055 5.293311 0.039525285 -5.2128053 -0.28238577 -2.4993021 2.9084706 4.584402 6.5557013 3.9155872 -1.5994371 6.9759583 2.0446692 1.4795139 -6.190937 1.9191934 -0.0022009015 -0.56468475 -1.935045 -0.26510257 3.7826824 1.1945288 -2.301513 9.331317 7.986021 -1.8452199 6.027511 3.3642225 6.6942854 -1.4379642 -1.5092367 2.8542411 -4.919811 -0.74276096 2.8873682 -2.4735954 0.8504692 1.5029323 -2.7430565 2.541952 3.2225924 2.2015774 -0.9421291 -2.0960162 0.7809334 1.4648991 -5.3993526 2.8740497 -1.6012284 -5.14309 -9.15117 7.069052 4.502326 2.147181 -4.5107727 -7.2174425 -3.5110273 1.2604635 3.031997 -4.053308 3.537116 0.6968322 6.5849595 -0.52759737 -1.3291966 -1.9388515 -0.15065828 3.653603 -1.425859 -0.5803419 5.533975 -0.24715805 -2.9296336 -1.5254486 3.0888305 -0.7660693 -7.9760838 -1.7559085 2.8314466 1.533232 -1.1091077 -3.1141522 3.7873273 2.780228 -6.8769636 0.6684098 -0.5028193 -0.9784142 8.865109 -6.21249 -2.8518233 2.992345 4.7829037 6.1567636 5.9214334 1.2580348 -7.711324 -5.08544 8.027389 -10.962637 9.800756 6.83954 -6.0544906 4.290511 0.08632243 0.9297354 -10.095269 9.187589 10.529872 4.2588277 1.9200472 -6.759033 10.131379 7.7888517 -2.411372 -0.80592525 0.78129894 5.3141985 15.753698 -6.782878 -3.1501007 10.691615 -6.9888453 1.2034096 7.502456 -1.1517836 -9.569138 1.5149211 0.48485148 2.8877277 10.012188 4.056238 9.155675 -3.9703946 -10.45944 0.09962855 -7.3846664 -1.1592679 5.144299 -2.5822582 16.417505 6.584283 -8.570281 -2.7642026 4.8194633 5.2673264 7.5101357 -3.0340943 2.2247388 -1.7633979 11.831048 8.212363 -5.301845 -0.94866693 -1.6248512 0.7189292 -7.9958777 -0.45264518 1.3692204 -0.1928965 -3.3530717 -1.1646612 0.93455964 -0.17030115 6.788714 2.7232666 0.75294447 0.8596654 -5.1885886 2.3747072 3.087873 0.007981174 0.1876567 0.39568067 -1.7055769 -5.6353073 4.6421137 8.112136 2.2065964 -1.0613561 0.31084988 -0.71759725 2.687491 6.0633464 -0.9057943 2.1721299 -3.1980004 0.46479747 0.19591413 2.9531932 -2.6284218 0.3398901 1.8454353 -3.435448 1.0104091 -2.3156872 -4.174169 2.3472166 -4.212032 -4.7343125 2.2997892 -0.45317054 2.447393 0.0135701075 0.025507344 5.992743 1.6015342 0.18130246 -0.9744595 0.78758067 1.1477537 0.5920478 -5.0678964 -2.3859427 0.27519572 -3.106158 -2.183783 -1.2928898 4.120146 -0.38997293 3.8461022 -2.8444922 -4.6324377 1.90773 1.6876827 6.205982 1.2429378 0.48106444 -1.4764397 1.777217 2.8983872 -9.433853 -1.7357261 -2.907206 -2.177687 -4.656939 -0.13423163 1.0984266 -2.2003758 -2.9209626 1.5532169 4.4303184 6.3435264 1.1709391 2.26706 0.119958445 3.8849134 6.3380632 12.545641 3.871223 2.3968513 -1.4661391 4.6523724 2.2627387 -4.9099975 -4.051491 -1.6424294 2.8145213 6.959167 -5.3575177 0.15552548 -1.8251045 7.17741 0.9903231 6.7280955 -1.2548776 10.534271 -3.5412135 5.1878247 -8.153148 -1.3478512 -1.7499425 5.5890837 3.8538237	2-nitrophenyl N-acetyl-alpha-D-glucosaminide is an N-acetyl-alpha-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 2-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-alpha-D-glucosaminide. It derives from a 2-nitrophenol.
32490	-0.058847487 2.3415096 -0.70100015 -2.5726767 1.7220032 -0.97426856 -1.4687035 2.2249053 -3.5225873 3.1443012 3.4684966 -2.70167 1.4242151 -0.8004954 1.2547919 -2.2956004 0.8180991 -0.5234356 -5.7520423 1.4447658 -2.7422233 -2.387634 -0.5383032 -5.7096276 -1.2866182 2.3835254 1.2273085 3.28398 -1.2712965 -5.8136206 1.1639953 -1.0276233 -2.552409 5.1338043 3.6774046 2.2630637 -1.7274209 7.0467153 -0.04987791 1.9624783 -1.8689548 -1.4531587 -0.09800544 -2.5532904 -3.0568583 -0.17572612 0.28547144 -0.7570334 0.67749745 3.307406 3.0480075 -0.90050423 2.5613227 1.8705899 2.32477 -1.5644817 2.707538 -0.78102165 -0.64276755 -1.8380947 -2.576321 -1.0940768 2.5061922 5.6102953 -0.410685 1.1119362 0.6673528 -2.562523 0.23843701 0.43840948 -0.8887803 0.18918684 -3.8359199 2.5446517 -1.4717594 0.49814022 -1.3760974 1.7196109 2.2928133 1.5694265 -3.419886 -0.85729814 -1.27071 2.6331682 2.45672 -0.36802414 1.3093915 2.2809155 4.979103 -1.572403 -0.2655517 2.8744397 -0.27797988 1.3009515 -0.11523302 -0.2569798 0.67025226 -0.9067907 3.973718 1.7258383 1.1067863 -0.1669447 -0.5392981 0.3063708 -2.724408 1.9579351 0.44248122 -1.9267514 -0.94236577 4.338693 -4.5189447 -0.17438887 -5.422399 -1.963292 1.3586118 -0.2640916 -0.47351596 3.8359447 -0.78036046 3.4207797 3.8646402 0.6927008 -1.7742252 -0.024023127 1.931316 -7.3698516 5.050219 3.5853386 0.95902884 4.744079 6.33307 -2.3301115 -4.847962 4.8261294 3.1113572 0.88789624 0.39548278 0.36502594 5.7847056 0.80211544 -3.2698247 -0.047901616 -1.1028297 1.2806131 3.1734984 -5.4529147 -0.293981 3.3961782 -4.1143603 1.6340092 1.43173 -0.82180357 -2.3047907 3.0410297 -2.0605838 -1.2354072 2.7286131 2.1358018 5.590373 -2.7662165 -5.1294208 -0.25525087 -4.800721 -2.028869 2.9776154 -1.3963801 4.9630103 5.5467806 -3.4318752 3.319178 2.5974164 3.8502073 0.7792637 2.4998434 0.36721864 -2.3270252 5.6663237 4.388819 -7.090479 -4.6879826 2.1353033 0.13344137 -2.8331592 1.6125231 2.7872553 0.7519369 -1.5995027 2.112434 -0.6335272 1.8947093 2.215118 3.7535658 0.06919592 0.8853111 0.9353614 -1.2134429 1.356662 1.8543063 1.1293885 1.9142619 -0.83469236 -1.9768963 1.0674267 1.7172221 -0.42171943 -1.9568226 0.8606117 1.9904863 -1.0223219 1.9946163 -1.8066412 0.2112351 3.4855137 -3.082428 2.3278277 2.5111544 -2.8846383 0.90842485 1.6883563 0.92347395 -0.8770151 1.592101 -2.7112594 2.209947 -5.4165106 -0.42887878 -0.5766635 1.4605018 -1.6230482 0.65005666 1.012521 1.5387034 -3.202692 -2.6143737 0.9310734 3.2080379 1.8779774 -0.72108173 -1.1314087 0.50514436 1.4453806 1.6327318 2.1453772 -0.9006337 -0.38417488 -0.16421023 1.8783431 -0.602071 -2.2457886 2.1709995 3.8022094 -0.43111604 1.3409746 1.2120078 -0.9533845 -1.3801326 2.8167408 -3.158501 -0.18626897 -1.8684126 2.4472685 -1.1353698 -1.7450074 -2.481893 2.2174413 1.389306 1.4487768 -0.01803884 3.554512 0.86020017 -1.8051311 -1.7276965 2.938926 2.3202276 3.6867135 -0.9522123 -2.7143245 -0.97942305 2.037321 -2.0223775 -4.140356 -1.3565813 -1.9120494 0.9582555 3.2407641 1.1327828 3.2770274 -1.4829954 2.5377166 1.2417152 4.1221123 0.22144549 3.7004874 -0.39503887 1.4740605 -5.7426734 1.9221791 2.4850936 2.898092 1.7596612	Propamocarb is a carbamate ester that is the propyl ester of 3-(dimethylamino)propylcarbamic acid. It is a systemic fungicide, used (normally as the hydrochloride salt) for the control of soil, root and leaf diseases caused by oomycetes, particularly Phytophthora and Pythium species. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a carbamate ester, a tertiary amino compound and a carbamate fungicide. It derives from a propan-1-ol.
70678591	4.357018 26.009436 8.128634 -14.135637 5.9915094 -42.6662 0.22867692 12.841051 6.991288 10.781494 10.676243 -27.001802 -12.408238 8.159212 2.3399463 -7.7847967 3.6144278 -0.5125568 -53.99101 17.247313 -24.40489 -30.583563 -14.556506 -32.120422 -22.060438 21.581474 5.781193 23.625484 -8.793804 -18.760061 4.2773943 -9.328379 2.5118916 25.473948 39.429836 11.607533 -13.514918 39.35861 -4.7353115 14.422912 -23.18101 -13.301197 -8.022578 -6.2985916 -27.83932 1.6960932 -4.862513 15.116285 -3.9154632 39.75674 27.653242 4.6757565 23.827564 12.0197315 34.299755 -14.143398 -0.17101109 11.264556 -7.235424 -10.807558 3.8789623 -34.11753 10.26753 35.44394 2.09279 1.6901371 4.2730603 3.1872349 2.6331725 -13.321592 0.86684203 4.8032236 -25.002182 19.944386 -2.8390253 -3.9078367 -25.409285 26.367023 2.0658426 7.334021 -25.024668 -16.884947 -4.6955705 16.676691 8.305107 -5.293503 24.729733 11.138881 35.23211 -15.167799 3.1664448 6.381632 10.395567 0.3064282 0.32121515 -3.793704 18.328745 2.4379425 12.066203 11.144572 26.145004 12.922969 -29.8604 -4.8678627 -1.9757632 10.292781 1.9706496 10.476155 10.476324 24.070366 -22.701372 14.8033905 -10.295508 -3.9181027 24.400692 -15.619278 -9.233846 14.460868 28.235718 28.432615 35.919716 12.092552 -38.257786 -5.045244 13.779694 -51.339264 36.377926 35.306076 -16.354765 24.583834 23.821707 -4.1433873 -24.509846 28.06003 46.89162 -1.7142483 18.690245 -1.3235861 46.882603 15.178006 -21.740383 1.7112775 6.1137104 14.832253 53.021095 -37.81242 -19.201721 42.72337 -33.52706 6.76731 23.5705 5.4096303 -30.396908 10.710601 -10.745157 16.823647 40.062046 34.888332 52.81443 -9.250051 -40.750175 7.239533 -26.472235 -14.304948 21.733328 -2.0466502 53.75134 23.7902 -23.176558 11.827701 19.75142 36.908726 9.24641 -3.2842572 -8.559616 -0.027342841 45.02413 27.272242 -26.806559 -27.079248 -12.94145 4.1054964 -23.603882 3.5547287 18.120367 3.0307453 6.0178432 -11.816425 15.473647 14.962197 14.738929 34.352303 -0.64359045 2.9155443 0.091139615 15.174658 4.137919 14.561722 6.8510437 2.5803401 -12.988923 -4.1243563 17.074644 23.06452 14.338072 -12.447278 -2.3769703 2.9879973 5.3110104 16.077961 0.3392646 -4.3237443 -1.6743267 -16.996408 -8.6534815 10.900558 -19.032307 2.0625052 27.567661 -17.266708 -12.119452 3.5127118 -8.211058 21.393482 -38.535145 -13.4096155 -23.832546 3.5844817 -6.0631065 19.460846 2.0463884 9.167693 -9.633761 -2.870938 -1.9806628 -0.9897855 38.22696 -0.44183153 -23.657673 -5.052415 -6.9615984 -8.760988 4.959212 -7.219925 24.480377 9.212968 2.0884664 -16.644285 -9.080427 10.065944 16.114874 2.676064 -9.135169 16.600986 11.677134 8.778166 8.564332 -36.49775 -21.142746 2.041832 -6.425411 -16.624533 1.7468715 -9.1343975 16.350212 -4.1531944 13.285785 -7.647949 26.837706 -10.113829 -7.6264606 -4.369083 1.7040317 -1.415875 26.271982 42.028927 -12.053359 -23.475729 22.819107 0.6082717 -2.6800463 -10.980124 -7.168456 -4.325039 32.145172 -6.0701556 -4.1069155 -9.119089 25.52071 13.349145 19.058626 -6.329913 36.11801 -6.352333 9.4834585 -34.12645 3.883468 -4.731217 21.701006 15.468031	Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0) is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)(2-).
11400	0.95421684 4.1771064 -1.2157063 -2.122799 0.566783 -4.645883 -4.6286983 2.0533206 -1.9561117 2.4399557 3.7528424 -3.4671998 1.191129 2.0758266 1.2734345 -1.4968626 2.1364517 0.4908331 -5.690062 1.9001476 -1.752862 -1.0078124 0.16402315 -2.8327188 -0.3110502 -1.2326465 -1.4214971 3.3706996 -1.7869265 -3.85942 -0.43392733 -1.3638731 0.7279531 2.741999 0.8006985 2.2695286 0.6893306 2.258954 1.1941004 0.31839845 -1.8210629 2.499231 0.47263816 -3.002253 -1.6751587 -1.5369087 2.545089 -0.91706306 -0.7682675 2.2217891 4.0552793 -0.1432763 1.2813463 1.8391101 -0.1566528 -1.141519 -1.5699539 -3.625199 -2.332156 -0.34814364 0.26414672 -1.3744804 0.106531955 1.9323086 -0.56832826 1.5982927 0.3782221 0.08290565 0.16241309 2.5848901 0.15954334 0.81487644 -2.3337698 0.96380496 -1.2456119 -0.4293267 -3.3388917 3.3481116 2.823846 4.074803 0.28487653 -2.291357 0.04927212 1.2092425 -0.81224525 -0.9543674 0.31705284 0.15400976 4.7731166 -1.2595751 -0.81904775 -1.892838 -0.31505615 1.6660447 0.7795427 0.28126413 1.502449 -0.9172465 -2.1248646 -0.4597152 -1.463492 -1.3939328 -1.9943099 -0.8212575 0.16195464 0.2841358 1.3160124 -3.592031 0.5313494 1.6125056 -1.4603672 -2.2562253 -2.9241805 -0.5924161 3.7274039 -0.467377 2.287294 1.3856419 0.7828918 2.3468056 1.3426769 -1.9739459 -2.7283795 -1.2246996 3.660611 -3.140167 3.4630466 3.1293628 1.2815477 1.9480698 3.4685302 0.7319351 -3.9709585 2.6567447 3.1888442 2.0170012 -1.5311066 -0.74595046 1.7814775 3.11459 -0.855062 -0.13570616 -1.1211059 0.6035745 5.3391175 -4.109777 -1.2603252 2.2497308 -3.6408694 1.9812539 4.4502797 -1.6294796 -5.2110457 0.8654602 -1.2588005 1.1510373 2.7144125 1.0053372 2.6043003 -3.9218016 -1.8993742 -1.2928843 -2.2759204 -1.740066 3.0875635 -2.09098 6.457456 3.2197165 -3.3524094 -1.0525281 1.1353022 0.49062732 2.9418073 0.87020236 1.5678753 -1.5724976 3.9137983 1.3619531 -2.3900223 -1.301991 3.194122 -0.23933348 -3.184558 -1.437176 2.54561 0.90541226 -3.6030095 1.308115 -0.13627468 0.69437927 3.7663383 0.010679692 0.00981836 -0.54266083 -2.740595 -1.2187133 2.4316688 0.27780196 -0.23708323 -0.6960107 -1.6225718 -4.637094 0.44716352 2.0541718 0.08572219 0.85543334 1.4618685 -0.54288965 3.4813962 2.532599 -1.6352904 3.458502 1.7099166 0.22198641 2.264779 1.7027266 -1.4726374 1.2388916 1.3218589 -1.133828 1.146556 -3.5942063 -4.4170623 -0.027758151 -5.0379715 0.64048237 1.6083354 -1.01747 0.7046083 -1.8503721 2.3072631 5.135272 0.20976645 -1.8679403 -1.2136385 1.9335731 0.9199469 -0.3471551 0.9737383 -0.8993689 0.63943136 -1.1496024 -0.33101588 1.3901325 -1.7842356 -2.457584 2.6845312 0.017491505 -1.5925872 1.7580454 2.0091767 2.8514235 1.8076018 -1.3116466 -1.5489696 0.5411639 1.1457818 -1.9065264 0.6266636 -3.4776824 -0.06617442 -0.71555126 -3.5174465 0.56455153 -1.5946735 -1.1431444 -1.217545 0.8508667 0.7518129 2.1187842 0.54375154 -0.90395224 1.9143229 3.5077534 4.859903 -2.0896788 1.2426832 1.2380507 0.6031388 0.24868907 -2.8332212 -3.660837 -1.4752214 3.5262759 1.9087772 -1.2073026 3.3661082 -1.5310047 1.0784719 -0.80712306 2.33412 1.21011 3.4925508 -1.6021354 1.5418344 -2.8629606 1.0120271 0.029143259 -0.32656765 2.9241655	Tricaine is a benzoate ester that is the ethyl ester of 3-aminobenzoic acid. Used (in the form of its methanesulfonate salt) as an anaesthetic for fish. It has a role as a general anaesthetic. It is a benzoate ester and a substituted aniline. It derives from a 3-aminobenzoic acid. It is a conjugate base of a tricaine(1+).
441397	-2.0253453 5.729589 -3.375661 -5.247454 -3.2213979 -11.251923 -5.8446054 0.33848196 -3.5653856 3.6192205 7.0687256 -7.9212475 1.0606654 1.4894658 -1.6681805 -2.9993858 3.4886522 -0.14206907 -10.569098 5.809227 -3.7567987 -5.805396 -1.0117357 -4.9851394 -2.9785361 -1.4293883 0.6014901 7.0205994 -3.4197695 -10.087093 0.3243332 -3.3943815 -0.9886012 7.5900974 5.4314575 4.8203773 -1.4624668 2.4126863 -2.2031913 4.2961755 -5.97107 5.000383 3.2160108 -3.7999415 -8.87216 -2.8927696 4.4039607 -0.9629449 -2.2215497 3.2455616 10.360214 1.1426749 3.1886597 2.505742 0.9808159 0.6313447 1.0504016 -1.9108889 -4.074625 -2.608592 0.7047472 -4.694214 1.6041138 9.617765 -5.901614 4.468918 4.529307 3.6488175 -1.3594761 2.5001094 -2.0225353 7.5246563 -11.094776 -0.5179913 -3.6102755 -3.9192336 -8.629583 5.2934594 4.4175396 10.59617 -3.3551483 -4.5385466 -2.2281373 6.661152 1.0829672 -2.6000152 3.5612302 2.3977492 12.851793 -3.3839402 -3.961025 -4.620124 -1.2933897 8.431589 -3.729239 5.7782903 3.8389435 0.34169403 -5.171396 -0.29513916 3.8456764 -5.798137 -6.3790727 -2.8776712 2.566046 -1.8375868 -2.3731365 -6.370741 -4.916475 8.393586 -3.3599763 -5.525717 -9.146905 -1.8938233 5.6508765 -2.2911162 4.5022035 3.5887527 1.5652937 5.189526 1.9064273 -3.590698 -5.0544605 -1.3260481 9.159787 -11.563592 13.1755 7.5055227 2.033677 5.2228312 9.046445 1.1516395 -10.928659 9.565846 10.709579 0.9374348 -1.5149546 -0.18582566 7.869042 5.1102233 -3.519522 -1.393588 -2.5806806 2.1305199 15.246412 -10.621257 -4.3452535 9.150291 -5.8576946 -0.41446677 6.553636 -4.364366 -10.454487 3.457894 0.525752 -1.4897926 7.1902595 4.4333515 7.3267393 -10.465124 -7.9370236 -1.2618023 -10.13016 -3.2936249 -0.43091083 -5.411762 20.199131 8.616124 -8.127001 -4.097166 0.033148203 4.038425 8.108888 3.5796163 -0.19457111 -6.861678 10.172256 8.1455 -8.881582 -4.2707863 4.459963 0.5632361 -7.083957 -1.6057243 3.9114773 0.08259761 -7.1170917 5.1709046 1.3133906 1.1211317 10.61892 3.5666978 4.4044347 -5.1429133 -1.3963144 -2.3601441 6.452077 2.1362903 -0.026665766 0.73057204 -3.3862023 -7.4298368 2.6329281 8.059134 1.4736975 0.47821754 5.833082 -1.529321 5.7907605 4.1338744 3.5313046 0.07490795 1.4383376 2.4818277 3.0064695 6.099645 -5.601057 1.54572 2.9605527 0.10647906 3.6592107 -4.31831 -6.943236 -0.77281106 -14.222591 -0.43547684 0.83210695 1.0067251 -5.748255 2.7557747 5.864045 9.833816 -2.9622998 -4.861304 0.82289267 2.8212838 2.7224915 -1.8713977 -2.1632202 -3.4160671 0.8296045 -1.0717111 -1.7300642 -0.536981 -1.2625606 -4.739771 2.1710634 -0.045343384 -5.9276166 0.5688991 6.4279876 6.4511995 -2.1675272 -2.2830386 -3.7965972 4.9647317 5.64748 -4.0849743 2.745918 -2.3818188 -2.032146 -4.225917 -6.7316213 -1.2608378 -0.23498413 -2.7500093 0.73263735 6.110358 6.071982 0.68762666 1.4834567 -3.9947348 3.2097418 8.122513 10.5996 -1.8215957 -0.23413613 0.6025138 -3.2037873 -3.1723218 -8.065727 -4.566208 -4.7231655 6.7257667 5.1054406 0.13202356 2.223827 0.66375446 4.4487796 -0.7738141 9.273643 -2.8914764 10.40345 -3.8699272 0.58844465 -13.865462 0.3347377 2.7041595 2.4529586 5.897739	Bacampicillin is a penicillanic acid ester that is the 1-ethoxycarbonyloxyethyl ester of ampicillin. It is a semi-synthetic, microbiologically inactive prodrug of ampicillin. It has a role as a prodrug. It derives from an ampicillin.
10022829	-3.0156386 5.6804214 3.5641901 -0.6514531 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491925 -9.85235 -4.6197805 -7.0799866 1.8131325 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.540404 -1.3663774 1.1469702 -2.9379935 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.360733 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.485527 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575234 -0.31283566 3.6748881 -1.4741966 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363133 7.9330134 3.0964508 -1.5401484 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112284 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.599884 4.240383 19.136164 -6.9346957 -6.9823737 14.022782 -11.135212 1.7245347 7.4723024 3.354646 -8.94769 3.8204677 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.11566678 6.7783012 2.022514 -1.7408845 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.9268894 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.262736 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139659 3.34362 3.1219788 -5.7398686 5.0520372 5.6644063 6.941477 0.3446012 -12.434986 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347847 0.9374967 0.6401539 1.1638668 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.8830566 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.9872847 -4.9175014 -3.110266 10.607903 3.3706925 4.9934726 -5.549119 15.249858 -1.4909295 3.4862492 -13.641368 -1.9073099 -2.919517 7.5373664 3.6764088	Beta-D-Glc-(1->4)-GlcNAc is an amino disaccharide consisting of beta-D-glucose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine. It is an amino sugar, an amino disaccharide, a glucosamine oligosaccharide and a member of acetamides.
40466861	0.7299794 8.048098 -6.359061 -2.304666 1.9541734 -8.829678 -13.232214 4.8454027 -0.032921135 2.4809523 5.900868 -9.866046 -4.9801927 14.021076 0.040861122 -1.3538326 7.9263334 0.75870746 -12.409025 9.09431 -10.364506 -3.432093 -4.390907 -9.11545 -1.5518386 -1.7187694 1.2227434 6.917544 0.06449722 -2.8231165 1.0014355 1.2529473 4.2274213 8.244898 1.9911463 2.9265223 8.0111265 4.608237 -1.7471412 -4.08013 -4.1473203 1.9011465 3.4861271 -4.837277 -3.3499541 -1.7589579 7.0241637 -5.9839387 1.4190072 2.1400962 7.657394 0.87617856 3.9579988 4.227643 -5.4456124 0.25057408 -2.4868255 -7.1488485 -5.713889 -3.1644323 3.1521907 -0.20481403 -1.1464801 2.5305154 -3.5971463 0.5127486 0.724666 2.8078556 0.011027575 5.2435956 0.019563843 1.3024107 -1.1118993 -2.3751836 -3.659979 -3.9065557 -1.3959596 10.102849 14.323151 7.894502 1.9246866 -8.1517105 0.8507057 3.6682038 1.1630943 -6.0196757 1.6371479 1.5433639 12.853845 -6.3359394 -5.4417915 -8.835074 -0.6284591 -1.0924789 -2.864584 3.6778429 -0.1160094 -3.5062485 -8.125672 3.5262158 -0.84199476 -7.607846 -7.7468147 -2.0136395 5.7014265 3.2152495 1.0606967 -0.70200884 -2.6801429 4.8677745 -3.9608774 -0.5646882 -0.60778606 -2.225543 10.432343 -9.644615 1.0931097 4.0601125 5.113979 8.584321 6.9904284 -5.1220036 -10.535326 -1.4243575 7.0253124 -5.3058352 12.873183 7.3739214 -1.5924826 3.5416481 8.39614 0.5514119 -15.752111 5.448963 16.194323 5.5452456 2.5778685 -4.369802 4.499963 9.2350445 -2.395111 -1.1000588 1.9068415 7.5158086 10.22413 -7.6913953 -6.1914535 7.524989 -7.657542 2.5088186 7.7865934 -4.3348866 -10.849057 2.0732946 -3.5146878 -1.7936926 10.780725 3.643853 1.8493541 -7.6407824 -2.833511 -4.057501 -8.769435 -2.4813893 2.6812594 -10.948519 14.850613 0.8057426 -4.4798684 -2.1738558 -1.7782052 -5.072559 14.138731 -4.2391996 7.208372 -3.89536 4.486967 0.8600614 -2.5115604 4.478011 10.011589 0.4517585 -3.9725394 -3.5957017 9.042613 -2.7744927 -7.4851494 3.3922768 1.8364455 2.629757 13.430091 -2.3818095 -1.2613896 -3.1991134 -6.9570494 -2.3416665 1.0539535 -3.656176 -1.6460037 2.6117764 4.9821854 -5.3979926 -0.12123443 2.134316 -0.90331346 5.686246 1.0862179 -4.814345 7.8382683 5.429712 -1.4731022 8.866116 3.3490152 6.853686 10.660779 2.9288507 -2.0632443 0.9035205 -8.18256 -3.8706784 5.318632 -11.73653 -9.773656 -4.858654 -8.769428 -3.3557253 4.0169225 -4.3517423 3.3274362 -3.271216 0.84032714 11.333313 2.8134038 -3.1599457 -1.5322006 2.6944606 -1.4054914 5.2732577 3.4079587 -0.31769437 2.198025 -10.4640875 -9.579914 5.619717 -1.2960637 -4.0347285 6.508504 5.744717 -8.875632 -0.1605848 7.955446 7.8460827 9.43068 0.27714175 -8.848366 1.0523404 5.614393 -10.8633995 5.365545 -8.7812805 -4.0559106 -2.6208978 -6.1277533 6.184533 -11.381121 -3.0927606 -1.8104737 -1.0373241 1.1219678 4.1457086 5.7000327 0.16417141 1.9127818 9.374713 16.240454 -6.122207 2.2181811 0.7648444 -4.8129253 -3.3609989 -9.252724 -4.2617345 -4.871605 6.275923 2.8516366 -5.675061 -0.23420076 -3.1348538 2.5977483 -0.89673346 2.0397575 -2.039402 13.121318 -5.645518 1.8701929 -11.419872 2.466652 2.2147272 1.7130136 6.5067058	(R)-tosufloxacin(1+) is a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium having R configuration. It is a conjugate acid of a (R)-tosufloxacin. It is an enantiomer of a (S)-tosufloxacin(1+).
3080625	-0.87858516 2.2770677 -1.0416452 -1.0166438 -3.4001324 -5.1982236 0.5237459 1.4114693 -0.94270736 2.235888 0.43028405 -2.8296957 1.082501 -2.0464287 0.3102882 -1.6689517 1.746281 -0.95884264 -4.991247 2.63581 -0.72505057 -4.5128875 -1.2170444 -5.4071894 -1.8305825 0.26264784 1.825637 3.7279966 -1.773924 -4.921298 -2.3501377 -1.3545907 1.7012565 4.005415 1.8212727 3.9738212 -0.6113374 3.7711833 2.2517798 4.8823895 -2.4732087 2.82917 0.4069914 -0.96572524 -3.6314354 1.3219326 0.21607459 0.5810543 -1.6154385 2.3451688 3.8246753 0.47672176 0.9783521 3.6482475 2.712502 1.2523217 0.020619988 -0.5034166 0.5733261 -1.8363762 0.94254893 -3.0381014 1.3061942 3.4391682 -4.7407517 2.8787615 2.300697 0.6780033 1.4074568 0.79922485 3.6009204 4.105877 -4.5784535 -0.5218576 -1.8764017 -2.3485458 -4.409423 0.5478518 0.98610294 2.2896438 -2.5098815 -3.5458388 -1.1852083 3.1196988 3.0195587 -3.0525284 -2.2285123 1.102498 1.2010622 0.038255606 -0.52806765 0.07510443 1.2595302 3.7395074 -0.58465785 0.39435995 2.10185 -3.4575777 -2.3067815 -1.5076668 2.451861 -1.6551886 -3.5633633 -3.1922262 -1.5040276 -0.59968364 -2.9189758 0.13234954 -0.50856686 2.9103708 0.40702802 -0.43398565 -3.805469 -1.6220517 0.08371603 -1.0245323 1.8509846 3.8887975 0.39189503 3.7165833 0.020375997 -0.107711285 -0.7799214 -1.8079749 -0.3337623 -1.9801611 4.6240287 4.357394 -2.0915372 1.6303234 2.474901 0.9528666 -5.221986 3.0270767 4.1691895 1.0153959 -0.5947969 0.5241511 9.080482 1.8572879 -1.1883465 0.007836748 -1.7790254 3.7847536 5.209637 -7.147966 -3.099157 2.44341 -0.72767943 1.8673358 0.009699151 -1.3058515 -4.1796412 1.0660015 1.6381719 1.1276424 5.640289 2.586203 4.344411 -1.6178893 -6.6212697 1.1030159 -0.15248477 -2.2267463 -0.6311543 -3.808289 7.0827227 4.004159 -4.2542744 0.90478885 0.14212215 2.5780187 2.9107997 1.369598 -0.091028236 -0.25980058 6.136881 5.133039 -2.0174677 -3.0473127 2.9300957 -2.9295552 -5.6505575 1.362505 1.8279197 1.437279 -4.8048477 0.449898 0.65619963 0.6795826 4.479596 3.3655703 2.9585717 -1.4149936 -1.0250068 1.0617919 4.9487295 1.3966861 1.443186 -0.9554376 -4.577811 0.1749225 0.33195624 3.7620277 -1.9535959 -1.7232398 3.1892717 -0.21930596 2.5104113 2.8414257 1.0444448 1.4577813 1.1876774 -2.208259 5.721349 -0.22373025 -3.7598617 -2.191494 4.4424515 1.0161799 -0.3640306 3.8901062 -4.1376157 3.5137877 -4.771327 1.771143 -1.234123 4.4387403 -2.0719776 1.5426538 1.161954 2.4307866 -3.4047375 -1.4160423 0.23117834 0.6350303 1.251623 -0.6414174 -4.5572863 -1.7097071 0.86003923 1.4235373 -1.6781695 0.65988225 0.10616778 -4.031293 -0.12684086 -0.091024384 -3.451984 -1.1433115 4.602113 0.86464345 -1.522389 1.3795629 -0.76080346 -0.4922898 2.4689167 -0.99886733 0.13230488 -2.0486107 -0.42432973 -5.105179 -0.6450782 -1.435406 -1.7720904 0.99547756 2.614988 -0.18877551 1.3332043 -2.744112 -2.2777877 1.5513506 3.1446497 4.3298693 1.2995305 0.12773864 -2.9507391 -0.79436946 -1.7292722 -0.40305376 -3.788267 2.0165424 2.5059137 -1.8336079 0.4732859 -2.1609898 1.1629337 0.33109796 1.7904521 0.15384193 6.0813575 -2.3400047 1.9922893 -2.1342957 -0.7749391 -3.8137867 1.4031024 -0.6801277 4.917423 2.8916075	(Z)-but-2-ene-1,2,3-tricarboxylic acid is a tricarboxylic acid comprising (Z)-but-2-ene having the three carboxy groups at the 1-, 2- and 3-positions. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (Z)-but-2-ene-1,2,3-tricarboxylate.
5111791	0.9407541 5.16015 -1.4425254 -1.2069402 2.4180527 -5.999365 -5.490663 2.4362993 -0.78769165 2.4263346 4.65676 -5.6119556 0.43949243 2.19512 1.6031444 -0.82731897 -0.23680598 -0.43557686 -6.344905 2.237154 -3.391399 -3.7032547 -0.73810875 -3.1735008 -0.99501264 0.32310942 -1.6216031 2.7374656 -1.5929703 -3.4721646 -1.2890179 -1.0751224 2.1752617 2.2623222 0.48240548 3.5099356 -1.0033854 2.8711827 1.5466772 0.9138097 -2.5021307 0.018848136 0.066710025 -0.6721539 -1.1345857 0.88242495 4.2054353 -2.440472 -1.5562617 0.45051867 3.7805784 -0.8729514 1.7715261 1.9940628 -0.8359227 -1.1713207 -0.2413958 -2.6214952 -3.9144127 -1.276112 0.8774509 -0.21632077 0.46170133 -1.0719013 -0.78742254 1.3246922 1.8955244 3.1473424 -1.9801664 2.2498822 1.6233644 -1.3344306 -0.75856084 0.348108 -1.6329515 -2.062182 -1.701966 3.093892 6.4057565 2.8128405 0.8708347 -4.6080317 -1.2916523 0.7816538 0.48474395 -2.0249736 -0.4951099 0.8144474 2.8700144 0.10472149 -1.2442299 -2.435347 -0.5678909 0.6802031 -0.63588834 0.9503578 2.2819123 -2.5420153 -3.1528378 0.009075724 -1.1274319 -0.7981305 -2.3115005 -0.16340584 -0.19884735 -0.547993 1.9230188 -3.314941 3.2129922 -0.4196265 -4.897059 -1.2709402 -1.5980532 -0.4095953 4.2176046 -1.0798192 -0.29039866 -0.34960037 1.2147949 3.5761092 2.748898 -2.038722 -4.652159 -3.4223187 4.1669445 -1.684191 4.073156 3.3834276 -1.1696256 0.89959556 0.95736754 -1.5096128 -2.9820797 2.0889559 1.8709455 1.8032181 -0.19998187 -3.85796 2.3740213 1.9480273 2.2223196 -1.3785927 -0.15528172 2.0517504 6.252026 -1.4862549 -0.52484715 4.803994 -2.8836386 -0.041163817 5.100703 -2.147606 -4.7098207 -1.8698936 -0.84986967 1.4125524 3.2875526 0.7526537 -0.22826737 -1.8742952 -0.9299444 -1.035493 -3.2567794 -0.78161246 3.478888 -2.6070004 5.8922048 3.2990718 -2.486518 -3.6810765 0.9399857 -0.24565187 4.5180078 -2.6271465 4.01197 -0.6913643 5.1766324 0.83558995 -1.263488 0.92311764 2.3949258 -1.1265938 -2.9715185 -3.912751 2.1968446 1.4425086 -3.8431544 1.2127584 1.2344755 0.032560386 5.094721 0.5892638 -1.0106245 -1.0133004 -6.2138705 -0.25655732 0.6328217 -1.0975326 -1.013162 -1.9592692 -2.1942184 -5.469082 1.8444058 1.3094035 0.91340286 0.35701564 1.5965016 -2.4200811 4.1193233 2.714114 -2.5231426 5.3884306 0.092046194 3.6848006 1.5301332 -0.006121278 -0.026822686 2.2700388 -1.3191136 -2.3532572 1.1689678 -5.986291 -3.9019885 -1.2371931 -2.8730233 -1.1977834 5.9966016 -4.8110003 1.4878495 -3.7873895 1.0361449 7.0758905 0.8199164 -0.22018048 -0.19996554 1.3909425 -1.0455326 0.65446603 3.0929728 0.005109206 1.7460306 -3.6227736 -2.146782 2.0548372 0.049205013 -2.1756344 3.8982625 -0.085247554 -1.5639125 2.4463072 0.3495618 4.0263453 3.655796 -0.924576 -3.3012047 0.008933358 2.3687165 -4.485321 0.7293136 -5.449992 1.6133052 -2.1553676 -0.8595142 2.8497841 -1.8682063 -1.2021378 -0.35962343 2.6704955 0.9908137 3.7501657 1.352968 1.7044581 3.1869893 4.1309385 6.4511027 -2.8335018 4.936766 1.0377442 1.504182 -0.10706584 -3.2313948 -4.1856337 -1.4054747 2.8192368 2.7198875 -2.6554956 2.460156 -0.4052779 0.36008894 -2.1570387 3.7899501 1.0988289 2.374673 -2.2928686 3.1803527 -1.6391625 0.58683246 0.39441103 -0.398697 0.983937	4-nitro-1,2-phenylenediamine is the primary amino compound that is 1,2-phenylenediamine (o-phenylenediamine) substituted at the 4- (para-) position by a nitro group. It is a primary amino compound and a C-nitro compound. It derives from a 1,2-phenylenediamine.
7058172	1.0489783 2.732416 -0.92140436 -1.5716016 -0.4668516 -3.307015 -1.996382 1.027554 -1.5448343 2.7400649 2.3812826 -3.0369186 -0.08463718 -1.5526264 -0.36401117 -3.6940396 -0.3084456 -1.685144 -3.6315758 1.5362446 -2.2673373 -2.4243114 -1.7200617 -1.6442728 -0.9450225 1.143343 -0.44386977 1.6032895 -0.3814624 -4.0987644 -1.4840639 -1.8470621 0.19345324 2.836095 2.6190538 0.03460662 -2.0107005 2.3667765 1.489197 2.641782 -2.5667903 -0.18227285 -0.32263765 -0.8077988 -2.5722282 1.2798026 0.40714616 -0.4554947 -1.6402172 0.722286 2.7816503 -0.6835455 1.7953705 2.2254128 1.4242585 0.649083 1.292764 -2.0457494 -2.494589 -1.2960907 1.7703199 -1.2276068 0.8644455 0.19411431 -1.8650202 2.017546 2.256874 0.9611228 -0.9968969 0.32278836 1.6770289 1.0357141 -3.9985175 -1.4667318 -2.2624652 -1.2980258 -0.6508068 -0.29094145 1.1575258 2.01811 -1.2047527 -2.518341 -3.253354 2.0340123 2.0913475 -1.229396 -0.48932284 1.4682026 -0.17015299 1.0772607 -1.5605034 0.8134081 -1.0996727 0.7871888 -1.6862401 0.41891992 0.68155885 -1.3103616 -0.28632858 -0.21262035 2.2840924 -0.9092349 -1.2447948 -0.6308968 -1.0747733 -0.86508834 1.2194092 -1.1525121 0.22717121 1.0397246 -1.7747965 0.18608883 -2.103072 0.54131675 2.154098 -0.1873222 1.921387 -0.046745777 0.64694184 2.0068164 1.9823217 -1.3876357 -1.0218132 -0.37766463 -0.32603154 -2.573402 2.765908 3.070309 0.25932398 0.34004346 2.5549176 -1.7227378 -1.7427833 1.8276441 0.5202517 0.7438063 0.16448238 -0.31091177 4.52496 0.28446797 0.50485164 -1.1845018 -0.23701125 1.4655014 3.3839188 -1.6419129 -0.6376121 3.246069 -1.6217413 0.20223707 0.8105707 -0.27241907 -2.0467975 -0.9335771 -0.04693316 0.08201943 2.5137417 1.0905954 1.2534789 -0.5755013 -3.0870717 -0.06836763 -0.5020663 -1.4883467 1.4034834 -3.007917 3.6873653 2.5400643 -2.2191317 0.13425748 -0.36616728 1.8045678 1.538876 0.35339725 1.9530929 -1.3426343 2.7981496 2.424508 -0.8826109 -2.6588418 1.6731211 -0.64148253 -2.2304146 -0.7713405 0.5578378 0.22217804 -3.1799705 1.1921521 1.5715548 1.600935 4.165617 3.3176522 -0.5524041 -0.12095976 -3.3083994 0.76458776 1.880009 1.3907964 1.1512756 -0.03273108 -2.6328402 -1.8910357 0.3894635 2.3315725 -0.75080097 -1.2730175 1.5956131 0.89032197 0.9192358 2.3916652 -0.8035128 1.449727 -0.10488223 -0.62377614 2.5360682 -0.28654128 -1.6041871 -0.20613623 0.4929917 0.9664736 0.9871315 -1.6071396 -1.8201993 0.68194425 -2.7293997 -0.09793079 0.7064509 -2.5233815 -2.0335698 0.15772761 -0.37580138 1.5336623 -1.951844 -0.2570814 1.4155436 1.6559861 2.1842146 -0.6279614 0.66484594 -0.28685585 2.4453578 0.6082745 -1.5657169 0.4252679 -0.32838917 -2.396852 1.682612 1.2311192 -1.458088 -0.030299082 2.2972023 0.48279727 0.016039997 2.0279624 0.2683602 2.0203207 2.0649347 -2.118881 0.49307176 -3.2250414 1.3504819 -1.8949699 -0.14383668 -0.48143303 0.87932336 0.7638384 0.35276505 2.0719898 2.5610356 0.2536396 -2.418028 1.1030747 3.4316127 2.6273985 1.5265324 -1.2870334 1.832089 0.32074034 -0.65381235 -1.0204816 -1.3250731 -1.4201331 -0.23441967 -1.2042348 2.0648804 -1.3465368 0.46290508 -0.34499335 0.1149867 -1.4051383 4.567048 -0.073890634 0.8794391 -1.4671099 1.1435108 -2.4006205 0.5968461 0.8402413 1.918143 1.6781704	Creatine zwitterion is zwitterionic form of creatine arising from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is a conjugate acid of a creatinate. It is a tautomer of a creatine.
10908294	1.1020802 2.6341488 -3.6558657 1.3545415 -1.7079005 -3.7015033 -4.553058 0.66706634 -1.1524162 7.2617474 1.6131842 -1.4353937 1.0539396 5.3325562 5.2961955 -1.7967695 1.0423963 -0.09648512 -4.397178 3.3815649 -4.1245165 -4.330384 -2.2122319 -0.3181696 1.2094486 1.1077511 -2.0272744 3.0458086 0.7913291 -4.635311 -1.5580701 -1.5197809 1.0770367 1.4704899 0.8398471 0.8773199 0.55585194 3.0954962 0.53525954 -0.9645732 0.10127249 2.0594602 5.197964 -3.7221394 0.98987436 -2.2687674 2.4749665 -2.917205 -2.498034 2.5144985 4.797004 -2.258244 5.1945558 0.73908615 1.1069045 1.1678566 -1.1578287 -2.3942947 -1.4654696 0.448799 4.7664876 -2.1152682 -2.1771266 0.39673927 -0.8865955 0.5384421 -0.7143392 3.0375602 -1.5032994 -1.2211732 -0.47451857 2.5779033 -3.6264055 -0.4422218 0.10912512 -1.4222438 -0.7780131 2.2188385 0.8710118 3.7213666 0.7971239 -1.3757465 2.1001244 1.1441861 0.9659393 -2.6782544 1.6958283 -2.2319446 2.6982799 -1.7375052 0.39632812 -0.72398794 1.3721766 -0.7352995 0.63931304 0.7007783 -2.2927938 -0.4139291 -5.030744 -1.9417523 -3.243376 -2.5620532 -1.8880626 -1.2241788 4.735376 -1.6094301 1.6822703 -3.646726 -1.0242537 0.40563607 -1.4112407 -1.8163629 -2.8877223 1.320027 3.4258206 1.0459238 3.2426796 -0.6570741 1.4080101 0.4217947 2.1900914 -1.7688098 -3.126206 -0.5393845 3.3478343 -3.9172235 1.6849846 1.7403079 -1.5344818 1.4182781 4.7198114 1.4897895 -3.361884 -0.7043962 2.7616425 3.4022927 0.61804175 -0.7334741 -1.620478 2.4310436 0.5170681 0.2674841 0.36015713 2.1491933 4.0112677 -0.7001882 -1.1350478 -1.2615589 -0.93161315 0.5528028 4.496317 -5.8387675 -5.022195 1.6486435 -3.8979874 0.6186923 1.4980125 0.56072986 -0.7684243 -1.4847636 0.66234154 -0.5234288 -1.7773815 -0.16464296 4.822187 -1.8419968 3.021388 1.4948896 -4.5860996 -0.53652537 -0.23134719 0.86366796 2.4762568 0.38635892 4.5718455 -2.1532736 0.64371693 -1.552958 -0.7108999 1.8938394 3.389767 2.398884 -1.8466086 -3.8961024 1.7644169 -1.939222 -8.145036 3.547412 -1.4311527 0.93286955 2.9543176 -1.4402566 -1.2001419 0.82867765 -1.5704504 0.05554682 4.1101575 1.6938763 0.91089845 1.0431176 -1.3433932 -7.0912814 0.01834669 1.1768587 -0.008048445 1.4994842 1.0590278 -3.218525 1.3942559 0.3816706 -1.1955423 5.3161755 1.4773586 -1.2115552 1.9003841 -0.15090466 -2.5598478 2.2092621 0.53330004 -4.3762918 1.9487643 -4.9018197 -0.8998265 -1.503221 -2.9009943 -1.325672 0.67434055 -0.52628875 2.4451456 -1.0033478 2.8446105 6.7033277 3.3976202 -3.735499 -1.0736269 -0.010113627 1.365783 -0.6323415 -0.78967476 -4.368428 -1.0998179 -2.0655222 -2.6341362 0.72472745 -3.9845972 -2.3218522 0.24649255 -1.1917377 -4.5697885 -3.554173 0.9287112 2.842617 2.1504564 1.7506701 1.8975848 1.1456952 2.6570385 -1.0755764 0.3097679 -2.4216921 -2.803742 0.7005529 -5.7324333 0.40234554 -4.330157 -2.51133 0.48643136 -3.7725215 -1.1138293 2.677757 0.3590321 0.9403824 -1.5506742 0.78456795 3.0037756 -3.4716954 2.969849 3.9706042 1.0959958 -1.1282789 -1.2036155 -3.288226 -0.59563136 5.319996 3.1042993 -2.3552532 -0.7638346 1.9857155 0.60186714 1.6232609 -3.3835514 0.4375611 3.1335495 -0.38064688 0.38178003 -0.5787841 3.9829986 -0.11179638 -2.285583 3.649122	Fulvalene is a cyclic hydrocarbon that consists of two cyclopentane rings connected via a C=C bond between the methylene groups. It is a member of fulvalenes and a cyclic hydrocarbon.
6956370	1.579711 4.064704 -0.69937104 -5.3315425 4.046556 -1.2279364 -6.362304 4.4067926 -3.9314103 3.2721941 8.267818 -8.469894 1.1437902 5.895075 2.6995018 -7.01308 2.3552346 3.4336488 -10.040716 4.170908 -5.453983 -3.6119921 -3.655746 -9.587776 0.21517771 3.1431198 -2.3928418 10.622471 -5.348899 -8.7758665 1.7685883 -4.1788583 -2.671517 5.528213 4.8895473 4.7488623 -0.35509127 11.497883 -3.117693 -2.249837 -3.9320796 -3.405556 -0.16804169 -8.840098 -1.7033525 -3.786054 6.7786517 -4.0576706 2.3939846 6.2564225 9.010608 -3.0895286 7.6327634 4.804086 -0.49555236 -3.6982496 -3.764919 -5.6721163 -5.6123495 -0.43260032 -1.4540677 -2.7210112 -2.8668618 7.314879 3.4600072 1.1650441 0.79889286 -3.894041 -1.8454942 9.083524 -0.044996902 -3.2834044 -3.8499453 1.8380013 -2.4342391 -0.9744847 -4.52915 8.80775 10.081436 10.448435 1.7027278 -0.6278932 1.4529972 3.7737951 -2.2461994 -2.0471368 2.7514737 -1.071366 13.473708 -3.608879 -2.6564758 -0.12778498 0.17871964 -2.7539663 0.75166845 1.837293 0.8215639 0.26183325 2.0594816 3.6848125 -0.71868443 -3.6173105 -7.331387 0.30721548 -1.0829334 4.396709 3.0142791 -6.4686365 -1.1878269 8.692762 -4.959563 -3.8889549 -9.043357 -1.1176099 7.33424 0.48521823 3.4223278 2.686377 0.8650144 8.291579 9.248568 -1.8588934 -5.4091597 1.7482847 10.315308 -13.5449095 12.710123 5.152743 1.1663593 5.694714 11.7170315 -6.4071097 -9.3904295 6.7862744 8.972137 6.5679893 1.9643985 0.14368585 6.137945 6.4518476 -7.779626 -0.44917434 -3.6518106 0.3857605 7.5224576 -9.029417 -1.9529303 5.091751 -8.249392 4.1056457 8.798796 -3.286274 -14.755293 1.2216816 -3.4818153 -1.1493205 6.3995156 3.1773977 6.238477 -6.1555414 -5.1367545 -0.8252227 -10.085482 -3.153155 11.903575 -1.868247 8.621596 9.40178 -8.027647 0.39269933 4.667726 4.4303026 5.1888843 -0.7500573 0.311379 -4.8973074 7.552362 4.095237 -8.074665 -2.853133 3.7300236 3.4850922 -5.4002724 -5.083695 2.4434583 -2.1749334 -8.16507 8.869834 0.16634433 2.8058507 2.3812342 2.9517727 -4.1548886 5.0283413 -3.888057 -4.5077662 1.2971064 0.11115272 1.340636 3.866835 -0.20945954 -11.161116 2.615653 4.9192 -0.17609407 -0.13127515 -3.2454758 -2.2807226 1.2205614 1.380511 -6.318435 5.900425 7.4918838 -3.1694882 4.26834 2.6679702 -2.3527422 2.341674 -0.30432928 -2.499932 3.436321 -6.704774 -8.421761 -0.7642635 -13.733375 -0.6636182 4.7980294 -4.273848 3.8039725 -3.7743952 3.9261827 7.8498917 3.0456145 -6.6882105 -0.4465059 1.3752785 5.7387795 -1.368203 -0.13037248 1.1099567 3.3825443 -4.827626 -0.06385838 -2.1093528 -0.35025904 -4.075346 7.325994 0.3726349 -5.554925 2.9184089 5.644088 7.333683 8.676776 -1.7411017 -2.9471667 -3.7740643 5.8265657 -6.515491 0.20918551 -9.63212 4.221928 -3.566637 -8.794904 -2.824441 -0.03385274 0.19424146 -0.9718878 -0.21543379 5.759895 3.3292139 2.8111851 -7.6605625 4.6030445 8.865585 13.478981 -3.3787532 1.5340804 1.5691854 1.9124992 -4.466099 -8.689937 -10.160498 -8.254681 6.6760774 9.504122 -1.8928701 4.759731 -2.5748806 8.91686 1.468303 1.4584748 4.1095176 10.647764 -6.8238482 6.0379915 -10.109373 2.5300262 4.1719694 2.0698514 8.196707	Tilorone(2+) is an ammonium ion derivative resulting from the protonation of the two tertiary amino groups of tilorone. It is a conjugate acid of a tilorone.
9233	4.155221 1.7478302 0.02416996 -0.98457235 -0.73419034 -0.4453792 -2.5010092 -0.31789064 -0.67516637 1.819578 1.5831869 -0.38744187 -0.24730499 2.9584916 -0.940414 1.0555046 3.342491 0.059300482 -1.495257 3.1937635 -2.1021419 -0.45110774 -3.1130931 -0.522343 -2.93121 0.28071427 0.16873264 5.027374 0.46996796 -0.5861106 0.8658223 1.3839698 -0.38910654 1.9939673 3.5449967 -1.5073273 0.23032823 1.6666815 -0.9771767 -0.9170803 -2.5758495 0.7345823 3.8852177 1.4887389 -0.052209742 -0.9020754 1.5119172 -0.7420952 -1.2542534 0.920904 1.5649325 -1.6964672 0.69083774 -0.8490761 0.18605487 1.5923617 0.1637347 2.0111945 -1.3562896 0.3489911 2.2762864 -1.5185928 -0.44923443 4.1244764 -0.7271775 -0.9298789 -0.32052138 0.6703412 1.5566462 -1.4644065 -2.5789852 1.0547266 -0.17585203 -0.7043065 1.5372417 -1.8326685 -0.35140812 3.5053961 1.3275285 0.9362997 -1.5993285 -1.012942 0.4451738 2.7158163 0.7374536 -3.6068983 2.3738601 -2.5006995 3.8892884 -2.009563 2.0263417 -0.61574644 -1.7741106 0.3977662 -1.6201795 1.9812285 -2.074277 -0.89207935 -0.93548983 -0.9972429 0.26227105 -2.3772306 -3.107326 -0.24066456 3.6183577 1.4230306 -2.4544034 -2.0445192 -3.0482976 3.369574 -1.2484324 0.14838052 3.504312 0.71565133 3.0785718 -2.7668724 -0.026783317 -0.09658499 2.7281387 1.239435 0.27366114 0.76004595 -1.6039646 -0.40607956 2.5298545 -3.3034868 2.6042697 0.7318302 -0.93566287 2.17964 1.018928 0.74559754 -3.997703 1.2029828 2.430929 0.26141274 2.959533 1.125909 0.62979144 1.6441864 -0.6870012 0.24429204 0.65886325 0.8176776 -0.8158351 1.0150765 -1.681445 3.2682066 -1.0129194 1.1277714 -1.0485736 1.1170332 -1.0808369 0.0036289245 1.3791904 -0.973455 2.229089 1.1777672 1.4005495 -0.77433646 -3.4072444 -1.1345458 -2.7019212 -0.6116299 -3.979224 -2.1027992 2.8041296 0.53279006 -0.51464546 -1.3597473 -1.9176608 -0.56066334 0.5273856 -0.764354 -0.9749301 -0.20621854 -0.7309292 2.3333404 -0.18318087 1.8451824 0.19876851 1.7076854 -0.5061003 0.8480777 1.6187956 -0.9096079 1.02407 -1.5712663 1.0686462 1.178378 2.3520317 1.8702279 0.7288305 -2.1729643 -0.27433112 1.9504682 0.7178149 -0.16050237 0.76368135 2.191016 2.4135287 0.8755214 1.5432925 1.6032785 2.7378078 2.2687654 0.5077538 -0.12752664 -0.6056683 2.5351372 0.76333874 -0.4516406 -1.3833584 -0.8165537 1.1146588 1.4411552 0.77371496 -2.5150726 -1.7331225 0.024005517 2.5721178 -2.2557857 -0.12750997 -0.6473579 1.1130109 -2.3956249 -2.0146976 -0.8754002 -0.48954427 1.7155695 -1.0342367 -2.4598105 2.3917542 1.000988 0.85383505 1.617177 0.5898401 1.5077283 0.5010505 -1.2940915 -1.5999005 -2.440795 -1.1865104 0.8138095 -2.3045669 -0.794567 -0.2592988 1.6545349 -1.1787522 -1.8441651 0.82175165 0.31145215 1.2513144 1.3875608 -0.02728413 2.8718545 1.8043072 -2.396848 -0.38232264 -0.04926233 -1.8596292 1.1373221 -1.7993789 -0.88132614 -3.0425084 -2.0179374 -0.36157307 -1.5495132 2.242695 1.1455209 -1.3881001 -0.38856405 -1.1110774 -0.06989294 2.5650678 -1.5651366 -0.74172425 -2.2305462 -1.6624515 -2.8266196 -2.0458124 -2.549773 -0.16288707 0.24021082 -1.0031446 -3.5900817 -3.7861345 -1.1751152 2.1011465 0.55209464 -0.8333065 -1.6423234 4.4047117 -0.61824965 -0.27326286 -3.4904313 -0.14725128 -1.604253 0.25203407 2.859965	Norbornane is a cyclic hydrocarbon consisting of cyclohexane with a methylene bridge linking positions 1 and 4. It is a bridged compound and a cyclic hydrocarbon.
5392	-0.5441561 10.071323 0.84422827 -1.9805853 5.2992587 -7.8145647 -6.5990753 -0.59252274 -2.191642 3.0192783 14.587755 -10.560588 6.0536113 14.195102 5.197212 -1.1179358 2.394023 -0.7583097 -15.094214 13.238545 -5.1252246 -0.45945853 -2.929178 -8.467796 -5.3171616 -1.1032646 -3.3724146 11.342855 -4.4972787 -5.8883257 -0.49541166 1.2071415 1.2227855 7.8823795 3.1616566 3.9512987 -1.242075 5.856818 2.9059823 -3.1847947 -1.583172 7.4183636 -2.2918885 -3.229096 -2.5312269 -6.9124494 10.609804 -7.742916 -2.2267601 0.94557786 12.926874 -4.6777873 2.7649622 3.086461 3.2024617 -3.374292 -3.0105762 -5.2069325 -7.877464 -0.94291776 -4.3213644 -2.7125254 -1.0108826 10.047018 -0.25474882 0.30028054 -3.4321976 -1.274833 -0.9612923 4.176715 -2.846049 1.361826 -4.6068907 6.491618 -2.5437124 2.0332532 -11.564659 5.009736 4.810731 7.271353 0.26470023 -3.93298 0.3602873 -0.1653814 -4.6991024 -2.95474 1.7162058 -0.8503345 11.295765 -4.0428853 -3.766207 -4.49589 4.012828 4.6657577 0.59874594 -0.09249765 6.6041718 -3.376572 1.1467488 -0.18939023 -0.24749711 0.8456348 -5.062223 -0.42087936 0.029758327 2.9792266 4.497043 -12.112802 -0.6389783 12.90331 -7.2640076 -7.28015 -8.795567 -2.0019429 3.7286234 -0.033034183 2.232086 1.2463402 1.822187 0.05742365 3.5558133 -1.1430843 -8.058957 -3.4018395 11.198936 -12.244932 12.701947 3.6517637 -1.2212818 7.6890087 5.854237 -0.78741854 -8.40855 7.5131755 5.44145 2.8679547 -0.739773 -1.4265089 2.6502013 6.6576447 -1.3819959 3.1613407 -1.1860889 0.197561 13.30535 -5.370665 -0.7080488 6.206064 -6.039028 4.269207 9.842678 -2.1010725 -11.815273 1.266411 -1.779628 4.3716116 1.1544172 3.9136162 5.4074445 -8.952701 -6.6879296 -1.9569405 -9.411326 0.012182981 7.767499 -4.9064283 16.769783 10.176973 -8.795536 -1.8063765 4.9988637 0.70558536 6.75163 0.4462345 4.556011 -5.001603 11.385368 -0.05939211 -4.8471303 2.0452466 4.4477882 2.320641 -2.7954433 -4.1314692 5.03078 -0.20223136 -8.337645 0.14519937 -0.7265941 -2.8434455 7.0643287 -2.2619593 0.5960698 -6.160048 -3.630267 -1.3222945 1.2410357 -3.0211143 0.792596 -0.86921585 -0.78752494 -8.1116905 4.012912 3.768643 5.7847238 1.8416978 -1.0756712 0.49414316 8.91301 5.9460344 -6.220887 5.0111313 2.6108851 3.8929427 0.9927714 6.7867494 -5.0802307 10.900997 4.423093 -3.1760702 2.5128722 -11.481898 -5.080175 -0.8333749 -9.312988 -0.06705335 8.499828 -5.1846313 4.0736475 -4.635394 8.242498 14.760381 -0.82846224 -6.27337 -3.761871 3.1666028 -2.5998335 -1.430464 -0.73264253 0.98149174 3.6189055 -3.522119 3.115541 -3.4007967 -2.7068167 -3.9250245 5.0902843 -4.016552 -3.0225403 2.7385604 -3.4989781 3.9781437 9.828657 -5.2265134 -3.455485 2.6973193 1.0553409 -7.7792253 -0.12485552 -2.8549101 -0.6637933 -2.4469135 -9.757354 0.24834234 -0.92671657 -1.6041694 -0.8132055 3.4893196 1.8431036 3.6706364 4.4169526 -3.651389 6.9698744 6.2698903 15.342087 -7.1525846 7.356741 1.3134801 4.8988824 -1.426351 -5.083227 -14.9351015 -14.976605 9.087907 5.123161 0.5380938 9.749806 -3.8584828 1.2119799 -3.207172 2.4884677 3.3121865 7.478749 -5.414007 7.0129404 -2.5083337 -2.665889 4.368635 1.1398736 3.7940774	Temephos is an organic sulfide that is diphenyl sulfide in which the hydrogen at the para position of each of the phenyl groups has been replaced by a (dimethoxyphosphorothioyl)oxy group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and an ectoparasiticide. It is an organic thiophosphate, an organothiophosphate insecticide and an organic sulfide. It derives from a 4,4'-thiodiphenol.
90436294	1.8118073 3.736223 1.0217991 -6.8372793 1.0148213 -4.0935764 -2.435799 5.225565 -5.4242425 4.0718164 4.8618727 -6.1860166 2.75602 -3.4411397 -0.8065485 -4.781562 1.1269898 4.366312 -8.292522 0.99482524 -3.9925582 -4.4143305 -0.3647282 -11.464979 -2.1673932 6.3839564 2.661838 7.4502506 -5.3276076 -6.613613 -0.1479084 -4.527234 -0.15129732 6.314311 6.160712 6.3477573 -2.537726 11.623684 -0.89647835 7.7088056 -2.0903962 -6.530184 -0.47122243 -1.6219776 -9.237681 1.2954104 -1.4344605 2.3512852 -1.5915194 5.3087006 6.0452504 3.8212168 5.595315 5.9028244 3.5490143 -5.5334687 1.4959413 -0.53165984 0.9096175 -3.8005655 -0.32501984 -7.911216 1.7313626 9.848231 3.3158612 1.0455616 0.6929415 -0.8204558 3.3935134 -2.4780464 1.5347525 -0.31656212 -5.0082316 3.9704154 -1.9745235 0.13252808 -1.9118171 4.163989 2.0406127 1.5059267 -5.829805 -2.7954702 -0.18555117 7.227612 2.3516326 -1.2847004 0.24456662 2.427781 9.148811 -5.324166 1.6782612 5.1421924 5.39239 0.77215445 0.4506945 -0.97431767 1.2897996 -0.85667336 3.0394294 4.5457053 3.8141427 3.2521594 -5.1241994 -1.2745336 -6.1547356 3.92412 -0.31703112 0.16304573 2.83192 7.43512 -4.8711796 3.4763203 -7.953748 -1.9490658 0.070655495 -0.8454704 -1.6141024 4.665621 3.6312206 8.563142 9.387502 1.8201958 -2.8468494 -0.5873146 4.0435786 -12.570556 6.6653347 9.52748 -0.84607506 6.70476 9.82418 -5.160129 -3.6296046 3.679412 6.4491434 -2.9159288 2.618049 1.674536 13.225573 1.2113353 -4.3661857 0.37525588 1.2101591 5.2679324 8.667519 -13.691474 -4.2933564 8.545089 -7.721661 0.7887926 1.8011405 -1.3463465 -6.6731024 2.797192 -3.5133634 2.0923076 5.548898 8.273319 12.582471 -1.9897001 -11.0373745 2.5432494 -4.40619 -6.001331 6.4466996 -1.1709515 5.267484 8.199341 -5.407049 5.2454696 2.1573179 6.301782 0.28436342 2.0639298 -1.4623797 -0.2570867 11.528559 5.1656632 -9.891476 -9.501735 2.6306686 0.5873367 -4.543279 2.2979798 7.0320263 4.427321 -2.9968534 0.020801723 3.6061945 7.287264 3.0490053 10.336712 -1.3515532 -1.5599288 -0.649928 2.0524342 3.187686 5.7938614 4.7437754 0.72939265 -5.624468 -0.4469407 2.7950947 3.440976 -0.28245428 -6.0213823 1.606062 0.4947499 1.487372 1.1505516 -2.9525535 1.1158918 4.537254 -8.086316 3.1314144 -1.845421 -6.2787695 -3.5059607 6.822788 -2.6457002 -2.5805948 7.576366 -5.579527 4.905547 -14.17553 2.765613 -4.0696487 1.7282164 -5.9681187 5.0158725 0.4735873 1.118606 -5.4362783 -4.691587 1.1928592 1.197472 8.788553 -0.49168146 -4.008044 -0.5641146 -0.40125415 -1.6794195 1.5032063 -1.1871694 1.8991251 1.3225496 1.4819399 -1.7623116 -4.432775 7.0741606 7.675411 -0.40620416 -1.4810895 1.923252 0.6108388 -3.247206 7.7830667 -5.2266555 -5.1994843 -4.8608313 2.11628 -6.545838 -2.123124 -2.8648984 3.101802 0.69957817 2.31387 -3.7791498 7.129889 -3.4332075 -4.7096767 -2.1395292 2.71993 3.485643 0.74271107 7.6887493 -3.7949867 -1.9941846 4.343132 -3.7604544 -6.151955 1.6925082 -1.172498 -1.7010695 7.2860384 3.4884093 1.3194621 -1.2117739 6.4286876 4.0488844 8.55482 0.22904967 5.487705 -0.1846073 2.2889812 -6.0567756 4.7778177 0.5118097 4.228557 4.447104	N-[(9Z)-hexadecenoyl]glycine is a fatty acid amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the amino group of glycine. It has a role as a human metabolite. It is a N-acylglycine 16:1 and a fatty amide. It derives from a palmitoleic acid. It is a conjugate acid of a N-[(9Z)-hexadecenoyl]glycinate.
440103	-0.79703176 2.9000154 -1.2153777 -4.619028 -1.444831 -5.577209 0.71153784 3.1487954 -1.869788 0.0035461783 1.9536715 -5.480177 0.51623106 -1.9895575 -1.8047411 -2.6182146 -0.7808863 -0.6068728 -5.954354 3.491066 -4.6152053 -4.9778614 -1.8990926 -4.8554187 -1.7357371 1.5659467 2.0496202 1.5944594 -2.6620865 -5.0669274 0.033590123 -2.5125387 1.6620009 5.3367505 2.5758426 3.8920486 -0.9447984 3.5501459 0.6153245 5.708882 -1.9611689 0.23212123 -1.1094623 -1.2124407 -6.2105885 0.62843424 -0.40215552 1.7940319 -2.3625488 3.9068315 3.336603 1.5115256 0.15456916 2.8475685 3.4368155 0.31032753 1.3698308 0.76729435 0.13051048 -1.9673934 -0.59737027 -3.6089394 4.537242 4.938519 -4.2160673 3.3641613 3.444635 2.2601783 0.60780096 1.1496682 1.3216414 3.9868753 -4.818056 -0.3349614 -3.140167 -1.3453681 -3.1187904 0.5088031 0.17396581 4.496952 -4.984622 -3.0806663 -1.4066364 3.5826848 2.8486938 -3.3797026 -1.3716704 3.3317652 3.6687264 0.15477207 -0.87726957 0.5284865 -0.598268 4.1589937 -0.45227078 1.7965281 1.0439296 -0.91305614 -2.8425887 0.62498075 1.9735537 1.1766349 -2.7347386 -2.616303 -1.2838873 -1.7175719 -2.632771 -0.11013456 -1.400283 2.2328033 -2.48142 -2.5187743 -4.0212045 0.57668215 -0.27483726 -1.2722839 1.8673038 3.4989882 1.3012799 4.1343365 1.0178666 0.35890985 -3.271831 -1.142083 1.1784865 -3.020959 6.2012105 5.9643173 -1.4478253 0.37225312 5.6355486 1.0015643 -3.8714604 3.5226562 4.3090677 -0.7030105 -1.678894 0.39512712 9.280094 -0.53288734 -0.7796707 -0.252632 0.68687284 3.8362641 6.362697 -7.2171755 -2.63144 3.5415654 -2.870339 0.93886924 1.252785 -1.4256636 -4.372551 1.9374586 0.062217414 0.7841498 5.3095045 2.8160338 4.3216143 -1.7784052 -5.880517 0.30705845 -1.6268239 -3.5485628 0.36326486 -4.5580153 7.2920823 3.1552994 -3.2835293 0.09949639 -0.6657425 3.1787417 1.7142577 0.9502334 -0.9723809 -1.9185181 8.334513 5.2294936 -6.0374546 -7.103605 3.79454 -2.2774796 -4.712807 2.3829203 4.422467 3.2461004 -2.440396 0.31077096 2.2134342 3.2502127 4.9347568 4.7075067 2.0269654 -3.623361 -1.518724 0.17576182 1.9666513 2.4699438 1.2587041 -1.7817165 -4.5806794 -0.8452357 1.395815 3.2229798 -1.0838643 -1.4635823 3.2780266 1.3669926 2.852898 2.547948 1.1217911 0.07822958 -0.26610318 -0.73730683 2.6262436 1.3679559 -4.742863 -0.9459985 4.145248 0.33954197 -1.142011 2.8456469 -3.9243832 3.1018076 -6.953846 0.6270782 -3.0772529 2.9900892 -4.44956 3.1583667 0.73112047 2.8733158 -5.2159834 -2.6466691 1.6816182 1.3351673 2.9585705 -0.06572515 -1.613159 -0.49066225 0.7739309 0.7619363 -0.27644002 -0.034219474 1.0192806 -3.110347 -0.9855578 -1.4707524 -3.1695735 0.7424376 5.117862 1.8236309 -1.2579535 2.0962727 -1.9813789 -0.12723006 4.791534 -2.5775244 1.079345 0.108712584 0.19668008 -4.315505 -0.7188072 0.025222499 1.3289464 0.68085283 3.163142 1.111762 3.6370041 -3.155116 -1.7723272 -0.04069261 2.732301 3.243653 4.0511637 0.15625694 -1.2096215 -0.27519065 -1.6571417 -1.464761 -4.438801 0.47084907 1.2840948 1.2467327 4.5447006 -1.0870826 0.59418947 0.55796343 3.0908365 -0.54058844 7.3393326 -2.6510458 3.8842404 -2.8965893 -2.0227919 -5.2323875 0.337874 -0.047684263 3.729876 2.286737	Gamma-Glu-Ala is a gamma-glutamylalanine obtained by formal condensation of the gamma-carboxy group of L-glutamic acid with the amino group of L-alanine. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a gamma-Glu-Ala(1-).
46918651	3.8312583 6.586633 -5.133954 -0.42901775 -5.8880033 -1.9041498 -7.137108 -0.6111964 3.8648393 8.263193 8.305339 -9.359895 -1.7490872 17.206173 4.3615894 -0.61051834 14.214853 -1.0010742 -10.31531 4.758952 -5.238403 -13.369609 -8.066795 1.1366111 -8.564794 1.9286507 -2.1948504 16.003204 -1.6626878 -9.313352 0.3931468 1.2105094 -0.96818346 7.73403 10.759906 1.8068137 -1.5240706 4.044381 -7.479403 0.44741893 -4.011548 4.398531 16.638906 -4.874257 -3.8658504 -3.6882415 2.5639393 -1.4282525 -2.062916 2.5803254 8.093112 -6.922893 5.8981028 2.3644795 -0.38428423 9.01979 0.4332568 4.6536036 -1.4814808 -0.55802125 7.3741784 -5.580292 -5.410785 11.275008 -5.7096033 -3.8119864 3.6366718 7.455156 0.9562046 -2.8283212 -6.1041183 1.8306329 -7.647261 -3.6708715 6.5448537 -6.301324 0.04516763 12.971012 7.1829896 8.282353 -1.6935128 -3.3186882 0.49945238 9.430991 2.0938823 -5.08226 3.069874 -6.2624097 13.046756 -6.0714684 3.1465867 -1.8566418 -3.65568 2.284031 -2.4271045 7.6620297 -0.17881304 4.4310856 -8.075639 -3.8729486 -3.0702145 -13.455852 -8.058799 1.3415864 8.567683 5.1010222 -5.6693788 -11.9088 -4.473672 8.9836855 -10.544388 3.2300436 1.1312562 -1.8038527 7.9867954 -3.966775 0.82116365 -5.2214575 6.469239 10.309445 4.238045 2.263858 -6.4651933 -3.771198 11.960384 -12.461607 11.60082 2.0604687 -1.8246784 9.507701 4.3730783 0.3927482 -9.387375 -0.6536514 11.925717 5.893286 4.736796 3.4755332 8.142919 11.558004 -6.6381607 -0.9594755 -0.5998492 6.6151648 2.4258223 -4.806512 -7.544924 3.9379919 -4.531446 -2.154332 -3.920133 -4.3871174 -12.651755 3.2258258 5.277154 -4.280594 6.159617 3.268074 6.1809754 -6.440191 -1.5710635 4.723341 -8.65387 -3.4666896 -10.755436 -1.4201032 8.65219 1.9288466 -6.7429256 -6.300451 0.5569478 5.1678214 0.9292231 -0.56483614 -1.748511 -5.352036 -3.3976808 7.038823 -0.9346062 4.721283 -3.0514925 4.6146946 -9.082959 -3.5581932 6.9685144 -1.9309336 -9.94873 6.1635704 2.93815 1.0168558 9.769616 6.044408 5.528712 -7.092654 2.7692842 0.17959422 9.412978 -3.0069733 0.15615815 2.6145575 2.3091865 -2.9276056 5.9201527 10.29831 2.961405 7.8333535 7.62558 -4.429036 4.5003924 5.9516506 1.8658441 3.1427097 -5.0071445 -6.4430366 5.733836 0.49665394 0.29158026 -2.1246734 -1.7407341 2.4151125 7.4769025 -9.684131 -5.614968 -2.1975136 -0.3060975 -11.682391 0.2656745 0.113045044 2.0334482 3.1194012 -2.441934 2.1529136 6.9949856 -6.357106 2.5332668 2.878089 4.182341 -0.55310774 0.72015345 -11.716923 -6.301082 -2.4193861 -7.6277843 2.4437773 -8.01646 -4.013331 1.8736973 7.861242 -3.9758427 -6.290824 4.093546 2.8747334 -3.6628978 0.047952898 -2.05067 9.296983 7.2407393 -4.5812745 4.241236 -1.7051677 -8.457063 0.8287297 -9.703953 2.0947351 -7.6312737 -6.255336 3.177084 -0.5872227 4.5933065 -1.6049976 2.9726014 -1.6693707 -4.631092 14.840495 6.958371 -3.5177257 -0.32641858 4.86149 -2.2685993 -9.773155 -15.770515 -5.0548687 -1.0093715 2.842458 1.2269739 -7.5605392 -12.845362 2.6864698 11.45366 4.522605 4.520203 -0.2430532 15.997832 4.8202014 -4.4924717 -12.433102 4.2512226 -4.479257 0.66540015 8.138054	Laxiracemosin H is a terpene alkaloid with a tirucallane skeleton isolated from Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a terpene alkaloid, a tetracyclic triterpenoid, a cyclic terpene ketone and a member of maleimides.
86289762	0.52799165 6.9697185 -0.8189347 -4.1204205 1.3477278 -11.212868 -4.5837827 4.983696 0.10734242 3.1386762 2.9799774 -5.493297 -0.68590224 5.0343103 2.8305101 -2.0391886 4.422709 2.3445268 -16.305914 6.6994586 -6.2609987 -8.236343 -2.7919538 -10.56982 -4.8430867 2.0145648 -0.16099079 10.65774 -4.0943985 -6.7795544 -1.3564737 -3.4597976 2.1970954 6.4451323 8.818447 5.1702776 -1.714188 13.024696 -2.1475456 4.2594376 -5.9884033 0.28344247 1.4782453 -2.7188625 -6.599097 -3.3053877 2.1317887 1.5940491 -0.22958544 9.945846 8.330665 -0.61788106 6.8838377 3.7602777 5.104661 -4.958644 -2.8151214 -1.7455456 -3.2407863 -0.87963307 -1.2621491 -5.666783 -0.1739512 9.9364395 -1.3794838 1.7036195 -0.7386534 1.0179482 2.8083513 -2.623235 -0.6558182 3.97919 -6.8517747 4.9946723 -1.5804223 -2.1077323 -10.10745 9.084437 3.3787446 8.555452 -6.300461 -4.8543315 1.1799824 5.396912 0.23556927 -3.2473783 3.8750787 0.114068 11.232972 -5.238038 -1.0448829 1.5980757 2.098283 2.0647538 -0.5585347 -1.4300948 2.5251606 -2.0574937 -2.0223582 -0.05034241 2.378347 -0.7986534 -8.70242 -3.9052122 2.144859 4.39802 0.6019131 -6.4417434 1.1022931 8.310414 -4.2752285 -0.03268373 -4.8872094 -0.82740605 9.213275 -5.724514 2.4571 4.5759773 6.3039627 9.468303 8.002925 1.4689517 -10.769481 -2.555956 8.085812 -17.203371 11.5928755 8.606779 -2.582339 6.2386866 9.822847 -3.493299 -11.43177 8.81101 12.97945 2.964127 2.0815816 -3.508934 10.618226 9.624933 -6.8669653 0.39367044 -0.76352394 5.9713874 16.704237 -11.953757 -5.8369637 11.222171 -11.268945 4.1299663 8.759756 0.47871616 -12.957725 2.2148235 -3.4473546 3.6303787 11.4737425 7.43663 13.679876 -7.1645737 -12.409542 1.6318771 -7.1732492 -5.4372854 6.012864 -3.7853844 15.875688 9.942641 -8.572084 1.3856298 3.5527287 6.2852197 4.2464275 -0.47253442 0.38955063 -2.575398 11.686066 6.9264116 -8.702534 -7.314565 4.8617063 -0.6837458 -8.446456 0.40622634 7.265442 0.37008566 -6.473037 0.13039795 1.9125941 4.1652236 9.663057 6.8527226 -0.6190004 -0.87555635 -3.5315642 2.1847777 4.7573643 3.5844605 2.2006807 0.9500004 -4.3461623 -6.5454316 5.542958 7.9571185 2.2538223 -2.5866165 1.7405293 -0.15951252 3.523462 5.9220304 -1.6020973 2.6759202 -0.047119126 -7.1742516 4.0751376 2.6438332 -5.7661233 -0.53135115 3.8001037 -4.8145027 -0.98316467 -0.9383691 -6.564925 3.0346296 -14.80866 -1.6690679 -3.5186036 0.6907629 0.56011015 2.1594687 1.8610864 5.574297 -0.6016624 -2.6405716 -2.5011628 1.4618374 9.12984 0.56365496 -5.4593644 -1.8630805 -0.15145993 -4.8005695 -1.6509681 -0.5288986 3.4051447 -2.0631995 3.5042753 -1.9294618 -4.833789 3.032095 6.8236423 3.4383285 -1.3212564 0.83877695 -1.8490016 1.9452453 5.709249 -12.452598 -2.7025456 -4.1220646 -2.7370758 -5.2063894 -4.347672 -2.1866322 -1.4671656 -2.6444576 1.1800091 -2.5777345 6.3351207 -0.7992225 -1.3220918 -2.1632361 3.52549 6.816478 10.290437 4.5801177 -0.23701373 -3.1032276 2.3594496 -2.4669075 -6.366918 -7.289191 -3.255215 2.3604403 6.1948247 -5.403648 1.3153056 -2.862 8.903156 1.0426561 6.2982016 -0.91064346 12.495768 -2.039768 3.4697852 -9.5559845 2.9902678 -1.911879 5.094176 7.222888	Icos#16 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 10-hydroxydecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 10-hydroxycapric acid.
5355	0.55004275 3.9506538 -2.414762 -3.2421174 1.2846478 -4.8862348 -7.053091 3.275571 -3.252046 3.0139127 7.8419857 -7.998589 -0.8153199 6.125754 2.1226208 -3.2662084 4.226543 0.38123608 -7.959166 6.164403 -5.483022 -1.0901186 -2.8621478 -7.2551804 -0.9464493 -0.18569802 1.2875229 7.662711 -4.508078 -3.7504976 1.037467 -1.6901044 0.91035324 7.6579447 1.5230992 3.548378 0.7423422 4.4687133 -0.37634984 0.13184856 -3.2594144 1.1409392 2.1321342 -0.7110202 -2.5593324 -1.9400859 5.7883964 -4.4369397 -1.6917272 4.396689 5.412062 0.62762994 3.120965 3.7951312 -1.9674443 1.426548 -2.0808668 -1.554276 -4.714884 -2.676336 1.8394748 -2.4779336 -0.9382769 3.8542066 -2.141265 -0.061104238 1.3075913 1.5748783 0.40411428 2.9051673 0.9976511 -1.1436756 -2.3717728 0.23488885 -1.7575594 -2.731689 -4.4318786 7.982033 8.415152 8.367588 -1.7123209 -5.121721 -1.660907 5.423013 1.9479069 -4.1196694 -2.5239213 -0.32400927 10.980286 -3.5449572 -1.5616757 -2.2000234 -1.9426684 2.8022518 -1.4941591 3.4043427 2.5018182 -3.1722195 -3.5102587 3.044963 -1.577136 -3.1726122 -7.284493 0.45043358 2.863897 1.4362496 -1.002463 -5.675548 -0.5823087 5.6886306 -5.9114614 -0.80612236 -2.3359227 -1.1446904 6.865063 -2.5215101 2.2631078 2.9855442 1.000493 7.765022 3.3305807 -1.3419197 -4.63454 -1.895693 6.4544554 -6.4238005 9.316805 3.744279 0.013602555 4.8688607 6.0212865 -0.53890055 -8.3196745 7.1539607 6.499305 1.4367939 2.257496 -1.7593532 5.0314445 6.2741323 -2.489728 -2.0310912 -0.5473591 2.1485035 7.476437 -4.7909856 -5.161789 7.360012 -3.7526662 1.4142135 5.1483765 -2.4026499 -4.2345953 0.43096104 -1.6115022 0.33418012 4.982299 1.1038347 4.198514 -4.322493 -5.7409596 -2.7210093 -8.173881 -0.7458883 4.221426 -6.258826 9.640774 5.1864443 -5.802028 -3.0034933 0.89440006 0.02027145 6.2129436 -1.0849439 1.5019711 -0.2695253 4.0575128 5.666651 -5.3674164 -1.2669656 4.771304 2.2767031 -3.8257415 0.25567037 4.6174674 0.94777477 -2.1438253 2.4664521 0.4091743 2.884542 5.70476 0.66038024 2.476942 -0.75286514 -4.126364 -0.98416525 1.9518218 -0.7015854 1.3262961 0.30615547 0.7819541 -6.703054 2.2513492 5.1918225 0.8774925 2.9334793 1.5622195 0.24186562 3.4004903 6.2869864 -2.051971 2.5682454 1.2433456 1.0914265 5.37459 1.446092 -1.4861406 -1.6228623 -3.2618864 -0.69620293 3.3246458 -4.9524636 -7.4498134 -1.2032022 -5.2824674 -2.3415926 2.7313075 -1.6425247 -0.16932297 -0.3657489 -0.96367097 6.0818443 -1.1275218 -1.1650786 0.14155161 3.820719 0.77853364 1.5086693 -0.4112633 -0.6014422 0.82859945 -4.040765 -3.354894 0.44317073 -2.8642733 -1.9387411 6.4094667 0.054629166 -4.6336665 1.4066811 4.043921 4.469279 6.546893 0.22247761 -6.3823137 0.38475195 2.826009 -4.963547 1.1056038 -6.1234665 -0.5351978 -3.5815809 -3.6178772 2.4860432 -3.476984 -2.8391218 -1.3363452 2.5891912 3.6594198 4.6303935 1.5425861 -2.9334447 1.4713045 7.287035 9.506674 -5.75652 -0.02483432 0.65353364 0.33301744 -1.7063413 -8.180577 -4.7720766 -4.46621 5.0990133 6.605458 -4.6731544 3.5303712 -1.1369877 4.6873364 -0.86510444 5.7887597 -2.425631 8.18408 -3.166971 1.5733596 -6.655087 0.55724174 0.11912344 1.8228912 5.756968	Sulpiride is a member of the class of benzamides obtained from formal condensation between the carboxy group of 2-methoxy-5-sulfamoylbenzoic acid and the primary amino group of (1-ethylpyrrolidin-2-yl)methylamine. It has a role as an antidepressant, an antiemetic, an antipsychotic agent and a dopaminergic antagonist. It is a N-alkylpyrrolidine, a sulfonamide and a member of benzamides.
442731	-2.6084466 7.16115 -0.9530872 -2.8294678 -0.81699437 -13.425411 -3.781506 1.8801291 5.206772 1.5873898 5.1270304 -9.322718 -3.0317488 12.885025 6.2531767 -2.2753053 6.30237 -1.2701746 -19.03702 7.5270777 -3.8905225 -9.907859 -2.5394182 -6.623715 -2.2004638 0.04922857 -0.33753264 9.175675 -1.4215409 -5.933968 0.15975258 0.014627978 4.3380694 6.8715215 7.405671 4.4146385 -1.888094 5.150531 1.8381633 -2.1276586 -4.9709916 2.2079136 -0.50318575 -6.810783 0.06433514 -2.3156328 6.8055887 -1.0286089 1.401107 12.289337 8.197886 -1.8825463 5.9537444 4.236336 3.6677296 1.447789 -6.1324105 -1.3115405 -3.7074785 -1.2675265 -1.5601913 -2.7434406 -2.8509946 2.5492282 -4.676607 -0.3203292 1.9861845 5.3267565 -4.039745 1.908653 3.5687928 2.3015277 -3.60018 0.98221064 -1.2781742 -6.3837037 -11.88606 13.127633 8.12757 9.808196 -1.6828579 -6.5252466 -0.9279243 1.7072527 1.1201576 -0.8826814 3.8786097 -2.8848808 10.250101 -5.599631 -2.2399244 -5.2724485 -1.5846484 1.1634295 1.158011 0.24644446 5.370777 2.7279649 -4.5449886 -0.46571496 1.443247 -7.0532002 -11.837013 -1.2971383 9.363109 2.032072 -0.5077684 -2.7499955 2.2790854 0.71046627 -5.7620077 -0.6817864 -0.121638015 -2.8185947 12.150127 -6.504378 0.008418739 0.438657 6.112272 8.664254 8.000225 0.6246969 -10.083413 -3.4082317 9.27496 -13.03995 11.244871 6.320693 -7.2961206 4.737489 3.2625961 2.277279 -11.628572 4.592593 17.60222 7.18586 1.766202 -4.310445 8.136435 13.801265 -7.670328 -1.3382626 -1.8669 4.3753786 16.805418 -7.7351193 -6.578212 6.0620556 -10.731584 2.6425786 12.590783 -2.7502573 -17.941498 4.216342 -1.7774458 3.3494298 12.051132 4.1411834 5.3551745 -9.148523 -7.6647277 1.6819956 -6.699792 -1.9877369 8.610966 -4.0657816 19.631138 6.4969006 -5.0643415 -4.097358 2.210092 3.8320014 8.25163 -3.7120001 0.08811818 -1.722384 8.251249 5.186989 -3.4135628 3.5698483 -0.04134853 -0.06271887 -10.210157 -3.676456 2.2691114 -3.5620306 -4.8364635 1.76425 -0.060172543 -0.6179703 5.5715857 2.3379402 1.7303073 2.0884943 -6.5965233 0.7609261 3.4369516 -2.3320396 -0.40322992 -0.019049123 2.2207246 -8.704532 3.9538314 7.6094832 1.90359 1.6834351 -2.7071333 -3.595949 4.840673 4.476545 0.99453723 7.9066443 -2.467772 0.47013026 1.4543754 3.3059134 -1.0853324 4.6582174 2.0871892 -5.631552 0.87300867 -8.552831 -4.2549815 2.5096562 -6.933155 -5.852934 3.179712 -3.001253 4.73116 -4.5601044 4.2138987 10.058458 4.844551 -2.522377 -3.8764498 -0.4374148 2.6427095 0.11702843 -2.9583893 -4.718085 -2.8354695 -7.9308257 -6.376232 -0.18541497 3.7550309 -2.7373254 4.41554 -3.2399 -3.5427613 -0.5801512 3.2635844 7.3138986 1.0094011 1.0355484 0.80292225 3.0006883 2.731322 -9.725711 -1.2165067 -4.483786 -3.130009 -7.80988 -4.6067514 3.8676298 -4.7747087 -1.2350045 4.035184 2.4365535 3.1812894 3.352506 2.9158037 -1.2236276 0.5839988 9.662704 14.664601 4.0694685 3.9681566 1.3970468 4.5993276 0.15793505 -8.4521265 -8.7385 -4.3454943 6.2167373 9.430154 -8.275006 0.11139462 -2.13932 11.919666 2.826016 0.5681491 -0.6177529 13.548 -2.7469091 3.8998997 -10.30345 2.8739748 -1.7361321 4.433981 7.548707	Chrysophanol 8-O-beta-D-glucoside is a beta-D-glucoside in which the aglycone species is chrysophanol, the glycosidic linkage being to the hydroxy group at C-8. It is a beta-D-glucoside and a monohydroxyanthraquinone. It derives from a chrysophanol.
46906054	3.298139 10.473088 3.6826046 -1.448584 -0.43922514 -13.866637 -0.37110847 4.038034 6.097963 3.4664857 4.232803 -3.7126894 -6.367387 4.9972825 1.4481252 -3.264134 1.382926 -2.097028 -14.437616 7.008151 -8.491318 -10.30538 -9.092871 -3.365737 -8.758037 2.9315953 0.49690235 4.0654354 -1.4397693 -4.6914268 -0.7606545 -2.3643432 0.8240855 5.5912457 11.666508 2.142294 0.07476153 6.7045827 -1.3970984 -0.1376284 -9.197665 1.5144242 -2.260794 -2.94504 -4.591102 2.8026502 2.8203645 1.3575742 -3.3906474 6.2715325 9.968467 -2.7557945 6.8273196 1.7001195 9.787709 -1.2958907 -0.68240356 2.622093 -5.8164606 -2.9857833 4.054619 -5.9246693 2.2439854 5.360511 -0.21434769 0.77723587 4.1590114 1.1273203 2.0412204 -4.47274 0.6117796 4.8792086 -7.587059 1.7124771 -0.42268485 -1.292309 -10.811508 5.6420536 0.46834993 1.9367741 -4.02857 -7.0627966 -2.7438858 -1.2511425 1.0421597 -1.8050729 9.466872 4.2926035 6.383588 -1.1183817 -1.4223741 -1.3446407 0.71354735 -1.4661522 -3.9656436 1.3231608 9.423407 0.25364715 2.8342817 -0.7414004 7.869281 2.1000447 -7.7098765 -2.3374937 0.7132126 -0.9097752 -0.50723344 0.056597814 4.124955 4.2427325 -7.2443166 -0.9867362 1.005748 0.25074387 11.394874 -1.3671387 -3.630062 -1.3826445 7.6284165 2.7368202 8.855167 0.4433344 -14.20745 -0.79679406 3.5391896 -11.063839 10.124388 8.627377 -4.8485265 6.3119125 1.8832827 2.3306756 -7.9092793 7.70544 13.340265 1.8017524 7.8648486 -2.2544134 10.503133 6.4686837 -1.6413472 -0.8806782 0.3316166 4.3481407 13.140337 -7.052603 -1.2514427 12.060822 -6.679722 1.3170785 6.781707 3.530957 -9.244185 -1.9533385 0.92891747 4.750926 11.007294 8.631924 9.804559 -2.8789005 -8.043937 3.386934 -7.0450807 -2.1075964 3.9530263 -4.543826 14.301395 2.2076535 -8.811065 0.66653776 6.282148 8.54208 5.008329 -3.6408231 -2.256973 -0.6612074 10.389252 7.1533165 4.41154 -1.5021794 -5.825051 1.5377634 -6.5152636 -1.5058087 0.47897726 -2.4846287 3.6936266 -3.177987 3.5226166 0.7777129 3.3480616 8.035476 2.136782 2.7221751 -3.391422 2.9733825 3.8174677 0.42922053 -3.6564014 -0.5146073 -4.77589 -1.771861 6.4480987 9.392281 4.9239583 2.1995888 -0.5637736 1.3242193 4.2210493 7.3987284 1.5966152 -1.717817 -4.8686028 -0.6077508 -4.1182365 2.125584 -0.11379367 2.8898842 7.821986 -1.0912507 -3.105381 -3.4915664 -1.3007013 6.1282716 -4.1252236 -8.545415 -3.1733544 0.43382642 -0.0416127 0.57495666 -0.9229168 4.8318863 0.8907549 1.1427689 0.8656133 -2.1879404 9.027189 -2.7621393 -4.8349786 -3.9712121 0.44863534 -0.9984428 -1.2369881 -3.6075053 9.980481 1.130612 -0.9362205 -1.0606946 1.4536082 -1.0314047 3.4835343 1.1301373 -1.2185076 2.5646908 3.3086457 5.145069 0.06578003 -9.532053 -2.6768851 1.7288316 -1.5529225 -1.2499352 3.4744895 -0.86253786 4.001141 -2.9731514 2.3435473 0.16892664 4.94452 -2.6828709 0.8057538 3.46421 3.1113365 -3.8811963 10.832852 9.927399 1.0008556 -9.08794 2.7768822 4.576318 4.811475 -4.5720086 -3.2216785 -0.5529574 6.653905 -6.0520473 -2.3166249 -3.874497 4.5590525 0.7949788 4.8959827 -1.9365094 8.796707 -3.989858 2.341847 -6.578013 -4.6776214 0.81879574 5.7748504 4.6380577	D-glycero-alpha-D-manno-heptose 1,7-bisphosphate(4-) is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-alpha-D-manno-heptose 1,7-bisphosphate. It is a conjugate base of a D-glycero-alpha-D-manno-heptose 1,7-bisphosphate.
5282365	4.2196584 6.5316234 -3.8538487 -0.59670436 -3.758283 -5.021689 -5.3747587 -1.7689745 1.9904348 6.656806 7.137445 -5.6177897 -1.1944164 12.896183 2.0983386 1.0858408 10.739882 -1.2666564 -8.818623 6.2961264 -5.3174253 -8.502294 -7.3448677 0.6611937 -7.060854 1.0245835 -1.4436362 12.697654 0.6198161 -4.54144 0.18524933 1.5162241 0.34133732 5.33457 8.515728 1.0081363 -1.1292969 3.5225205 -3.9530053 0.14246838 -5.315362 2.2051406 9.981289 -2.3416243 -0.63909614 -3.540123 3.5715063 -3.436371 -2.9491553 3.8375678 5.7344513 -3.8048773 4.4124 -0.27688402 1.843038 7.1448956 0.1869287 4.156103 -2.13391 0.5320925 4.8539157 -4.577519 -4.631405 7.179555 -3.160193 -1.8271569 2.3931146 6.425543 1.1805 -3.6396747 -3.805615 1.9619734 -3.4943888 -0.991132 5.810075 -5.4384184 -1.8741436 9.745496 4.665436 4.5789995 -2.2083595 -3.179604 -0.72942793 6.779638 1.8889676 -6.1350875 4.0151377 -4.058481 11.901052 -6.041965 3.6510773 -1.7997636 -3.4467564 1.9679675 -4.1620994 5.642063 -0.95359534 1.2428306 -3.9281878 -1.8147138 -0.36812288 -10.1877165 -8.539343 -0.46707904 6.8449645 2.9563396 -5.510677 -8.113784 -5.3506055 7.2335315 -9.027564 1.6885394 4.9606576 -0.4157282 6.73946 -4.499442 -1.1330006 -2.39335 4.922955 5.776404 2.5922892 2.3559968 -4.9085445 -3.7865136 8.0842 -9.448751 8.601828 3.7353776 -3.5342505 8.501615 3.2020473 2.4538684 -8.063947 0.4175574 8.807703 4.4714475 6.0345182 3.6387358 6.200742 8.3804865 -4.588061 0.7467981 -0.27812678 4.8475313 -0.13175729 -2.0506215 -5.8572145 3.9877403 -3.2872784 -0.98173016 -2.1852589 -2.3686392 -6.6728716 1.3936265 2.8477902 -2.1137471 5.586207 2.0820665 4.014491 -4.1320834 -4.011116 2.9632237 -7.42296 -3.0232623 -9.142236 -2.6586788 7.2664533 0.4154454 -4.1748357 -3.3575034 -0.999214 2.889007 2.2578263 0.60942906 -1.7656493 -3.633219 -1.179855 5.710399 -1.0950444 5.3286695 -2.1299605 5.3231754 -8.291113 -1.2365654 4.991788 -0.7419813 -3.6174464 1.8710146 1.7561709 1.8457606 7.8415337 4.9283667 6.198995 -5.9164186 1.0339376 1.3320446 6.8509355 -0.6838496 0.22385225 1.9873484 3.1581755 -1.617599 4.8501573 5.60335 5.419952 6.947754 2.9141278 -1.2145894 1.7140222 5.426459 0.08492114 0.73121196 -2.7542617 -4.4781795 3.2735834 1.7562852 0.3255901 -3.7430274 -2.4596374 1.2740041 4.8294473 -6.901783 -3.0680068 0.27410233 1.5123851 -7.0718293 -0.444294 -0.7457998 0.20392558 1.141218 -0.39340818 -0.52713037 5.4224367 -2.1321852 1.1444899 3.1685245 2.9374442 0.16940421 -0.16572584 -7.453985 -5.9236207 -2.9808488 -5.926936 2.728448 -5.4419165 -2.7514153 1.3932532 4.96285 -1.5368152 -4.959335 2.8522713 1.0230881 -2.7188337 2.0184784 -1.0244496 6.5087805 5.7763314 -2.5024462 2.366053 1.0628475 -6.9423294 0.77432764 -4.9627438 1.4719132 -6.431603 -5.1570272 1.76689 -2.170095 3.6253495 -0.6630441 -0.7164036 -0.27774402 -3.5050797 7.6844373 6.9382377 -0.92336875 -1.1536089 -1.1515973 -2.0853171 -7.290338 -9.931997 -4.7490945 0.0493924 2.6945672 0.3814136 -6.6314783 -9.759726 -0.8574568 7.950519 3.0117257 -0.06723893 -2.0835965 11.151641 1.9890637 -2.32823 -8.520921 3.3291194 -3.3255603 0.09210493 5.306311	11-oxotestosterone is a 3-oxo Delta(4)-steroid that is testosterone carrying an additional oxo substituent at position 11. It has a role as an androgen, a marine xenobiotic metabolite and a human metabolite. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, an androstanoid and a 17beta-hydroxy steroid. It derives from a testosterone. It derives from a hydride of an androstane.
50992434	-4.0359893 7.6962843 -8.86866 -5.4655566 -0.6163888 -7.291548 -8.962241 7.2215843 -1.3263899 1.641527 8.514987 -12.998973 -0.15311185 18.921656 2.4666784 -6.0139647 10.921101 0.041620895 -18.1592 9.8799715 -11.442528 -3.56504 -4.746833 -8.67764 -1.2083899 -3.143223 1.4701486 11.323452 -3.7811308 -8.725405 -0.4761282 -0.4434358 6.48831 10.357983 2.9474757 7.6192594 5.1075416 3.2150664 0.6158643 -0.5213146 -1.8714356 3.2875607 0.88435555 -6.3176994 -5.5546956 -0.88688576 12.952271 -6.680658 0.06691188 4.2202697 12.333096 0.7032953 5.773309 8.739634 -3.475992 -0.58432823 -1.4204272 -7.1942077 -9.832902 -5.337737 4.694176 0.37065196 0.5918427 2.341562 -6.91228 5.50704 1.6196121 5.8911176 -2.1425097 5.18274 2.7115998 0.49753565 -7.013146 -1.4938531 -6.098324 -4.8437953 -5.3343754 8.108961 16.77054 12.20167 -0.7200785 -7.765019 -0.37836868 8.058806 -0.047264773 -5.060991 3.0629497 -0.9350995 14.987997 -7.868691 -6.878798 -7.998071 -0.63979936 2.941136 -2.7954006 7.0600357 4.7648277 -2.0555751 -8.385795 4.783544 -0.6756394 -8.347446 -11.669322 0.56511694 4.2094903 0.8882846 2.2672734 -4.4346976 -2.4156752 7.964051 -8.498449 -1.1895865 -3.8842802 -5.1301575 8.545199 -8.372536 3.7797215 3.4773662 5.961585 11.779646 5.0699773 -5.4553404 -9.400835 -3.2813554 11.04741 -8.951525 16.466137 8.3582535 -2.084078 7.6014447 11.59049 0.6757951 -17.454412 7.377768 16.90812 3.5180092 1.3346132 -5.321603 7.634018 13.961108 -3.0473275 -3.823035 0.8936604 9.002089 16.63955 -8.953024 -7.4902973 10.59803 -10.399432 -1.6868552 10.712161 -8.001391 -20.37789 4.350072 -3.4890673 -6.183381 8.312902 3.3110852 2.1614769 -9.928767 -4.477659 -0.91822994 -15.763396 -4.437896 6.9822736 -12.433699 18.20859 7.264624 -6.867835 -6.6379585 -1.9139714 -1.4580351 15.707581 -3.5531256 6.406855 -6.783566 8.404268 4.2172713 -6.430802 3.8911903 11.837095 1.0844576 -4.8819685 -2.3089957 8.1312275 -2.5852292 -11.003674 8.011982 2.028086 1.6148472 17.18616 -0.7103048 1.1038171 -5.6723237 -6.4020543 -2.5156178 -0.4626577 -3.8366008 0.273668 0.60280627 4.133539 -13.098979 1.496567 3.450889 -2.0843663 6.79724 1.482063 -7.1701984 10.881692 5.45524 -2.3988605 13.369377 3.9570353 10.509801 9.18561 4.669564 -2.837792 6.1150317 -7.397859 -2.7283926 5.1414948 -14.656992 -13.240435 -4.5667367 -10.456282 -1.1692305 10.208553 -9.215238 1.7888358 -4.878772 -0.21912785 14.954119 2.7043378 -5.52058 -1.7579386 1.4520977 -2.774041 2.3519518 3.3766236 -0.95101047 1.7931192 -13.279769 -9.029898 -0.49531543 -0.77996916 -1.9084247 10.686663 2.711338 -10.034986 2.6516252 6.29491 11.427012 12.65495 1.6549886 -13.082721 1.2263433 9.190894 -9.577891 4.716143 -10.821568 -1.702284 -5.6704397 -9.12564 5.723953 -12.624836 0.14439024 -0.22456457 4.08143 4.0385084 6.158408 8.02077 -3.984417 3.5828528 14.9144535 16.832777 -8.751031 4.408991 6.7465672 0.48875153 -4.2230787 -17.311884 -7.972135 -10.690498 10.390225 8.373678 -5.560614 0.7326837 -0.93479854 7.0389714 -0.6141218 6.104494 -2.7749805 16.209673 -9.078563 2.7931352 -11.943002 1.4651761 5.8451824 2.2032607 4.6958675	Trametinib dimethyl sulfoxide is an addition compound obtained by combining equimolar amounts of trametinib and dimethyl sulfoxide. Used for the treatment of patients with unresectable or metastatic melanoma with BRAF V600E or V600K mutations, and who have not received prior BRAF inhibitor treatment. It has a role as an antineoplastic agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It contains a dimethyl sulfoxide and a trametinib.
57339208	-1.9947231 9.715389 6.9459753 -0.88601696 2.3861122 -28.061821 0.7059435 0.28755823 14.096179 7.9479647 3.058585 -7.938979 -15.6098795 9.136131 8.140938 -3.436191 4.507426 -9.299868 -31.170715 15.967785 -13.03576 -18.825397 -18.029247 -6.492928 -11.578273 7.570565 2.2525368 8.207172 3.0639598 -6.0678687 3.9940207 -4.5418386 2.5019996 13.386361 27.590195 -3.4941614 -8.143987 14.825269 2.1716442 -2.9801433 -17.08821 -1.6177492 -3.893873 2.817668 -3.2345712 1.0569353 0.3150703 9.39575 -2.1337428 31.110094 13.418242 -7.769991 16.978865 1.3091819 21.201641 -1.4126195 -7.7249956 11.656419 -8.90853 -1.1339916 6.153018 -9.86027 -1.195739 9.579481 -8.921658 -2.403628 3.470531 6.155874 -0.35353485 -10.985961 -0.83986694 6.4910555 -12.750738 4.9061527 0.10895236 -9.000859 -25.571524 16.118572 -1.387198 5.984162 -13.602556 -10.449816 -5.273693 5.9317145 6.297343 -5.7223434 15.876273 3.3185048 9.873392 -2.2856247 1.6667665 1.604549 -2.0693247 1.9766697 -7.3461404 -7.745538 8.760944 4.191178 1.0788417 -9.229867 13.583751 -0.7754216 -19.689028 -0.6571982 17.590078 4.9604034 0.5792886 -0.9125217 2.1652815 4.984746 -10.896003 7.337056 7.46756 0.8556773 25.950367 -14.779712 -4.6272283 4.027745 18.766293 9.648964 17.2893 4.928774 -19.887981 -4.9034677 9.666005 -29.408741 24.239098 9.889148 -17.851883 7.8386474 1.3647988 6.317967 -15.740268 21.552145 29.111677 7.1611476 11.81188 -6.2895317 19.035856 18.508898 -11.055367 -1.2996093 7.8693056 7.9754815 29.339396 -4.980647 -6.8379354 23.504028 -18.222445 3.9568548 13.851727 10.20652 -14.755644 0.3719055 0.14465982 9.426708 27.921303 13.293954 24.577612 -4.5721703 -24.912804 1.8327518 -10.829724 0.88670415 8.595196 -6.368556 36.86671 9.889375 -18.263348 1.7533114 10.350159 15.745241 9.674315 -6.1960607 -3.110199 0.43075785 15.679794 15.563054 -0.69053835 -4.3620152 -14.893522 6.320401 -11.701671 -1.7131785 0.9995573 -8.940994 4.4539413 -13.683779 9.046399 0.87923884 7.4813704 11.017219 0.1922034 11.3756695 -4.483012 11.719771 0.21879253 0.11477333 5.207178 7.1836677 0.13049182 -1.1220781 9.026434 17.98447 9.16396 -1.2043751 -3.3419428 1.7279844 -1.6578599 13.211103 2.0769572 -4.49569 -11.64169 -7.0549006 -9.6326475 10.702054 -0.95141673 0.9711751 5.751494 -11.209597 -3.6230166 -2.716392 3.0438392 13.368151 -5.0256042 -16.485502 -17.638832 1.0770307 3.2722785 9.425192 -1.2119424 3.2523167 4.827454 6.0863404 -0.6142768 0.15746921 16.634745 -0.9811414 -16.10694 -4.750046 -3.0935478 -3.5689933 -1.7818532 -3.6651542 10.2032585 1.3788748 -2.9706829 -8.474917 -6.722917 -2.7369583 5.1481504 2.8840115 -8.366277 11.223514 12.844164 13.241433 -1.2590445 -28.415575 -5.163901 8.539921 -9.481238 -5.8291864 4.3702183 -4.820563 4.1289067 -6.080241 10.212061 7.9030256 15.980669 1.1620252 -0.16962256 1.1231618 0.24211314 -1.840389 22.74853 15.514129 1.0640063 -11.507276 7.7229776 7.5286994 3.8728263 -6.539658 -0.01867348 0.8784153 15.196132 -15.76615 -11.356793 -5.9141936 17.972658 6.016256 4.501076 -10.047624 23.505312 -3.5314808 4.495834 -22.57153 -3.6951017 -8.329964 11.652172 4.0640407	6'''-hydroxyneomycin C(5+) is an organic cation obtained by protonation of the five free amino groups of 6'''-hydroxyneomycin C; major species at pH7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 6'''-hydroxyneomycin C.
91828278	7.158305 22.689064 4.860194 -10.818639 9.375676 -27.626965 -3.6864674 19.253271 1.7229357 14.759895 17.26723 -20.618517 -1.3477356 6.072646 4.2427025 -10.211639 5.168197 2.911047 -38.823616 13.76878 -23.782715 -20.436972 -18.022861 -25.542736 -17.515202 12.359981 4.6405067 22.727306 -11.125423 -16.861565 1.2831093 -3.2955492 2.4663417 19.657898 23.08876 11.876467 -0.31764513 28.800072 -2.120089 8.245008 -14.593466 -5.412161 -5.7529497 -8.706446 -26.205229 -0.6601553 4.8807635 2.9008589 -2.0632708 15.613974 24.325361 2.8300111 15.620385 14.372257 21.318707 -10.691323 4.688158 -1.2079068 -7.2979574 -15.503501 3.125524 -20.803425 13.318854 25.611303 0.09112106 -0.81537426 4.8967977 0.45205703 6.7326274 3.068196 0.025143743 5.8352013 -23.63972 14.532702 -2.1807742 3.6800385 -17.38779 13.511999 6.291068 7.3299904 -14.102879 -10.5241375 0.0027330816 13.942499 3.8258333 -4.028276 15.80405 8.632683 25.070488 -13.922163 -2.5489354 3.0674236 10.908207 2.5600245 -4.8884573 -1.0939265 14.511219 -3.0986323 9.875473 9.025358 14.397378 12.907269 -15.454882 -2.8817608 -6.7296715 1.5349921 2.208802 2.8643644 9.453655 28.40528 -21.185328 0.24710166 -17.48465 -3.5538254 14.946514 -4.317496 -3.7759185 5.300952 17.486036 19.959633 24.859259 2.497857 -31.24 -1.0820093 12.9446335 -30.364851 32.83736 22.45779 -3.7348506 23.956158 21.613024 -4.1033688 -20.519802 22.30442 31.190556 -2.6657178 10.817282 2.899975 36.278114 14.495918 -7.418788 -4.8400855 4.5559397 20.066996 35.21133 -32.88571 -10.421221 33.37919 -29.236975 5.6133223 18.883062 -0.052868538 -28.052134 6.8096104 -12.142475 8.933816 24.633862 28.374569 33.734615 -11.802791 -20.228647 2.3417902 -26.428984 -15.134062 13.998786 -9.704492 34.790314 17.794071 -18.080507 3.1155393 9.298284 18.537506 11.475758 -6.12209 -0.6107673 -6.5578537 34.150555 13.041247 -12.053905 -14.705191 2.3554204 -1.8702617 -10.29818 -0.8484925 20.951117 5.4763527 -3.5481615 -3.8943295 7.816822 5.4881654 17.258242 20.87927 0.35336608 -5.014119 -5.382931 9.085563 2.8148284 1.6537263 1.2841462 -0.99648803 -12.893206 -11.385477 14.750492 18.078175 4.806276 -3.1956494 2.8217504 -3.6702995 11.991605 13.769107 2.0993004 3.8782103 4.424859 -2.998919 0.4540695 11.420646 -11.661729 7.3989973 18.684223 -5.1415014 -6.461383 -4.454832 -10.711299 11.707085 -30.235857 -8.671352 -10.081011 2.4697595 -3.5492523 4.401914 -0.64127487 13.97706 -11.206783 -8.552066 0.16461883 1.9195625 25.902082 -2.9854827 -6.792912 -4.1071534 5.167644 -2.4618611 1.5999577 -7.2139106 15.762296 0.9815441 2.8029497 -11.452409 -7.1784735 3.8697903 18.649689 7.486995 4.1651654 3.2430866 -2.35154 5.8850336 8.833931 -26.156443 -10.6450405 -5.0615563 -2.316772 -13.612517 -4.4376097 -6.064654 10.859538 -3.7388918 9.187299 -3.1095557 14.757416 -8.713948 -3.6353467 2.457338 12.524941 -0.9872896 22.803762 13.836159 -7.228398 -17.035906 5.6862736 -1.4141829 -2.6082335 -7.6083083 -9.790677 -0.8988668 18.871517 -7.16633 1.1828486 -6.4167023 13.397058 -1.9055426 19.533453 -2.590547 19.398727 -6.5304027 4.547435 -24.327438 2.0283797 7.8150783 9.880398 11.562342	(3S)-3-hydroxyicosanoyl-CoA is a 3-hydroxyicosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-hydroxyicosanoic acid. It is a 3-hydroxyicosanoyl-CoA and a long-chain (3S)-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxyicosanoyl-CoA(4-).
135970739	0.46423516 7.9932632 -1.1101105 -2.9777598 0.65332055 -10.023845 -3.349441 5.656948 4.644313 2.1288857 4.6975374 -9.366584 -1.6512343 9.890799 1.8743875 -1.643885 1.9733078 -1.2344092 -15.825186 6.537289 -7.3303943 -7.0427256 -7.9176307 -5.530295 -6.374858 -0.20552894 0.12337841 6.4383106 -0.14631127 -6.455053 2.3405097 -0.49573272 2.962095 6.4446425 9.229312 3.0836456 0.30638915 4.9293256 1.1410954 -1.1651065 -3.5347683 1.1186095 -1.0255021 -1.5870174 -5.27017 -0.35395753 2.9768817 2.1298244 0.884439 6.1789165 6.7495337 -2.648977 3.6306186 4.903451 5.158473 -2.1260078 -0.037221476 -0.4841656 -4.2161 -2.6252003 -0.11683917 -2.5252542 3.8698094 5.1955266 -5.3154984 -0.17139554 2.0876195 4.6311574 0.35813338 -0.56274694 0.42740434 2.5741372 -7.12611 -0.06111786 -2.506222 -0.81115836 -7.261341 6.654811 3.698659 4.8191977 -4.1610174 -5.581825 1.7257677 5.7295456 -0.06165807 -2.4720466 4.020802 2.579866 6.258802 -5.293957 -2.1600177 -1.9532753 0.95335764 1.3032681 -1.9615849 1.572226 1.8036104 0.058677167 -2.5689006 -0.89227736 0.25993708 -1.1305021 -8.330915 -1.1138574 5.6942353 -1.0076613 0.07895589 0.04302354 -1.4291207 6.8621597 -5.252035 -2.8148901 -1.7340506 -2.6104462 7.6674943 -4.468036 0.79433936 3.2061796 6.9968605 6.7432036 6.6401286 -0.57624274 -11.527832 -2.4489076 6.972293 -7.8186264 13.966244 5.2327223 -3.0289595 5.2766027 4.129303 1.5313064 -11.201043 8.442279 13.440541 1.8997669 3.0201292 -1.142193 10.84598 8.861724 -0.729552 -2.9757314 2.423614 6.656059 11.030665 -4.5977054 -5.0312176 10.3674965 -9.197668 0.6104132 6.140069 0.8260355 -14.221437 0.98308694 -1.3369275 -0.17381416 10.934924 5.844324 6.9226537 -5.6801972 -5.940639 -1.5380584 -10.977375 -3.8814876 1.1695555 -7.4200587 16.061855 5.720746 -4.6909184 -2.3909442 0.5219449 -0.42144343 7.3382287 -3.9509404 1.406203 -2.4490905 7.223475 3.945111 -0.095541865 1.4113817 0.22326803 -1.0797057 -1.8042126 0.06894484 7.096295 -3.0642407 -1.9715339 -0.9344139 0.6456342 -2.0842614 9.568163 1.8109249 -0.32184145 -2.7099502 -2.9446135 2.7293782 -0.6731747 -2.7588265 0.26803014 -0.1409486 1.7725122 -3.236311 3.858008 7.0634356 1.4460961 2.1514745 2.3674946 -4.529215 4.969252 4.375007 3.5444138 3.4130266 -0.8121781 5.476626 1.8443253 6.4357643 0.8410611 2.316461 -0.42347136 -2.8719466 -0.7384155 -9.917326 -4.8774366 1.7655699 -7.2880645 -4.835271 -1.5365212 -2.973133 1.8480285 -2.4459388 -0.794232 3.9146028 -0.9588957 -0.59631425 -0.6233908 1.1976954 5.979204 0.9149022 -0.895171 -2.009228 0.4368033 -5.3006415 -4.041715 -0.58535707 3.323729 -0.95138216 1.9426547 -2.2898803 -3.0225425 -1.150065 6.526332 4.3822794 2.024575 1.2966888 -0.68934536 3.1898139 1.681341 -8.719946 -2.3312662 -1.541713 -2.4340518 -4.082468 -3.4003644 3.6465747 -2.420696 -0.6784577 2.1747563 1.293601 2.7519224 0.17280932 1.8866313 2.205894 2.554371 0.96226656 10.695251 0.7629641 3.9340918 -2.5890973 -0.5192616 0.19987655 -1.5810093 -3.7344565 0.3698389 2.4393895 5.163307 -5.400079 -2.6359093 -3.0265627 4.5383053 -2.3730037 2.7037172 -2.6395664 10.162597 -4.8624434 -0.78890634 -7.1805425 -1.6103169 0.39063436 0.6880357 2.3728898	N(2)-carboxyethyl-2'-deoxyguanosine is a purine 2'-deoxyribonucleoside consisting of 2'-deoxyguanosine having a 1-carboxyethyl group attached at the N(2)-position. It derives from a 2'-deoxyguanosine.
86289345	4.9547195 8.86989 3.909782 -9.256991 4.642505 -10.408915 -3.412722 8.636676 -4.838813 5.0554433 10.845499 -10.189416 2.0635514 -0.7087324 -2.1841621 -8.542164 -1.8687055 6.5309067 -16.793688 1.5950663 -8.814226 -8.637255 -2.2471335 -14.59339 -7.2786055 9.90014 0.0060281567 13.899772 -8.570463 -11.869159 -1.4133997 -9.298172 -2.4556286 8.409809 10.932641 8.512427 -4.9875364 21.825678 -1.386266 10.575881 -6.5980916 -8.721928 -2.7582016 -6.290394 -16.703974 1.6362923 0.6881385 2.5881436 -1.8586013 5.3188734 14.043602 2.084481 10.144089 6.0859714 11.036321 -9.714495 2.6784143 -3.3031142 -3.6604517 -5.7947974 -0.69618446 -14.341252 3.7828963 15.447473 4.6897907 2.9294145 2.3351455 -3.3169258 9.047716 -3.4886956 0.15288766 2.6730828 -9.860223 8.051041 -3.4142365 1.3990335 -8.625927 7.1339493 2.0869098 6.155335 -8.308233 -4.586704 -1.8520733 6.9410214 2.3621914 -0.6353085 7.0600157 8.832693 16.295933 -6.38331 -0.28962582 8.025531 8.314362 -1.020228 -3.490803 1.2330079 8.461044 -1.6877716 8.29288 8.317023 8.953752 5.7479563 -5.9513383 -2.3287773 -16.595537 3.8716636 2.1850224 -5.2637715 6.002652 15.873486 -8.838302 3.3962355 -14.238696 -1.1774278 6.103245 5.7486076 -1.8840232 3.453234 7.726502 10.297383 17.868057 1.536471 -12.16884 -1.1131672 5.397996 -26.141335 15.760719 18.81518 3.0687125 12.226123 15.2922735 -9.151695 -8.168759 7.449711 11.642528 0.82301027 7.070713 3.8146513 22.419334 2.2705903 -8.688902 1.6693921 -0.69772017 7.472561 19.367563 -21.653934 -3.0166383 17.938105 -12.094837 2.6082087 6.9319654 1.6512698 -15.055157 1.3660922 -6.976426 7.1693053 9.638343 16.812584 23.118757 -2.6099474 -16.179176 6.1742654 -10.30594 -11.508198 11.78783 -3.8005035 10.308264 14.233898 -9.745981 11.486676 10.658271 15.191419 -0.014881067 2.8732378 -2.9159193 -2.3759553 24.278728 8.268786 -12.989757 -17.89427 3.8644552 2.4911413 -8.851518 -1.979141 9.7920065 5.458053 -6.181748 4.2492523 5.085925 11.025544 8.623824 21.603771 -1.6067222 -2.131168 -2.899293 -0.2199886 3.0720801 10.236825 3.8156939 1.5276922 -13.846968 -2.8529108 5.6089168 7.2857857 4.9273753 -5.9893656 2.0850735 1.2505229 3.0627844 5.688769 -7.0273533 -2.7354321 3.841373 -10.778245 -1.5888095 0.83505553 -9.051338 -0.25479162 16.480639 -2.2948923 -4.3338494 8.231661 -9.426916 6.39553 -24.156832 -0.91924214 -6.8047013 1.6197035 -6.9822474 7.198693 4.182387 6.4385467 -8.786216 -10.0145 4.654056 1.9422977 18.62918 -1.6704687 -8.023716 0.57321846 1.0115173 -1.0612711 4.317712 -6.2611723 7.021479 1.1961424 2.3600917 -0.6070883 -3.3165395 8.380522 7.542645 2.56662 -0.18456584 0.42821723 1.6079665 -1.7040193 8.372858 -11.038132 -7.4759235 -7.170843 5.8775706 -9.298975 0.86971474 -8.1222725 12.396583 -0.13877696 0.02460869 -7.8131127 10.249685 -6.4584193 -7.9722147 -1.5084382 8.946138 4.2901993 7.027646 16.212864 -4.0133924 -9.987066 6.990679 -5.1577086 -3.9214442 -3.4847817 -6.7259912 -3.244285 12.2429905 3.8446186 5.2523026 -4.793463 7.5604415 3.4635599 16.2869 5.223921 10.19845 -3.9360209 7.9663396 -12.205539 1.0642567 3.5599058 8.297606 9.380026	2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine(1-) is an ionic phospholipid obtained by deprotonation of the free carboxy group of 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is a conjugate base of a 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine.
15925951	1.3514712 0.74362516 -1.4555761 -3.401644 -1.6364962 2.2050548 -3.3380282 2.692851 -1.8030909 5.7291794 7.904392 -2.5894282 2.4993293 9.024918 2.9665546 -4.093834 8.073431 -0.90955067 -10.020773 1.8860966 -4.435063 -3.1133225 -0.5115989 -6.03322 -7.054803 -1.2763121 2.8427396 9.183444 -3.8210156 -2.3493319 2.0952816 3.2287953 2.467831 12.569303 5.3781257 5.9262 3.6707628 0.6028224 1.1732653 -1.2725395 2.5480182 1.2888284 -2.3118236 -2.861525 -2.43981 -2.1755767 8.312602 -3.6590223 1.2440988 5.869737 3.885094 0.19061828 6.0241795 2.6104767 4.7161965 5.742246 1.3130971 -0.6043325 -2.5292435 -2.823857 4.0473843 -4.108657 4.7753887 7.096697 -1.8755059 -4.615052 2.3205183 2.5491092 -1.3419821 2.5292137 -1.3893422 2.2516644 -9.981241 2.653141 -0.7058697 4.1268516 -5.9134736 0.29933888 4.8157277 1.876515 -3.3765333 2.0839884 2.8072522 4.6937313 -0.2758593 -0.9577503 -0.0428648 0.034050092 4.7750206 -2.8234699 -4.9858875 -3.2972846 2.874446 4.0808163 1.6974096 3.6907501 2.5063124 4.3185434 3.8418334 4.4607325 0.58482385 -0.5454656 1.7312965 1.3234113 -0.2926392 -0.75753367 -4.2059503 3.5972815 1.6414795 8.3835945 -7.718017 -5.294035 -8.753608 -6.920582 -1.4192029 -2.230703 1.3853853 3.0059135 1.405293 5.6962237 1.865526 -1.3881205 -0.113778904 -1.8189573 3.3483076 -4.446501 11.343969 1.8815176 -2.6033404 9.240315 3.33947 -2.2026145 -7.471765 3.3372097 2.303534 -1.1507084 -2.5529258 3.0551183 6.0643883 4.979596 -7.1948504 -6.076063 -0.941823 5.8349094 4.426012 -8.071939 -5.401639 5.4153156 -10.344646 1.8336252 1.1919575 -2.5402017 -9.110201 6.1212087 -1.8623964 -2.9506323 -2.3357382 2.8379316 3.6895456 -6.300206 0.3394694 0.22029611 -8.032704 -3.4885492 -0.5028939 0.5717777 4.777321 8.445857 -1.458439 -2.9764628 2.473746 0.95319754 1.4876072 -0.83504057 1.888562 -4.2992506 5.6623983 5.1683736 -1.848412 0.9281503 4.7478814 -3.6201992 2.993056 2.3377266 2.5645542 -1.4937602 -1.7915012 1.6640961 0.3986049 -0.16590872 4.0406923 -1.2278931 -1.4083216 -4.1874533 4.92452 1.8254668 -5.078026 -6.574405 3.6364043 -0.32408166 2.5325694 -3.4653513 1.8880466 2.2697666 -6.781069 3.5051527 -3.299485 -0.9097842 6.282347 -1.2383533 1.3992686 5.9408007 2.586197 6.5572453 2.7803955 8.274459 -0.3540859 5.1690187 -0.8901547 3.899919 2.6533837 -8.883639 -3.1248708 -0.3494679 -7.763085 -1.3861651 4.0138216 -4.4195104 3.7444673 0.04315662 -1.7888201 5.2633457 -0.45582792 -4.4662876 0.99006844 3.727202 1.77519 -0.16988882 4.821623 -1.4709538 2.9422536 1.2785232 3.7282329 -5.3283834 -0.18263984 4.3609776 4.2364388 -0.80025804 -1.3368739 1.383409 1.312804 5.977283 7.788252 2.0767994 -5.049735 -1.0297616 2.084359 -3.372265 1.699507 -0.6584948 -0.19825438 3.0536659 -8.14126 -0.7479409 -1.9864693 1.507167 1.9639149 2.6489992 5.9449744 3.3256934 1.1820341 -1.9831164 3.9405403 3.4857605 7.023239 -8.344958 0.59106505 2.949366 1.6122029 -0.47518513 -5.8115883 -2.5256672 -4.568337 4.0735545 4.109251 0.3937106 -1.0024283 -1.5137342 4.243937 -0.18556227 5.8131223 0.63352805 6.564406 -5.3800993 -2.403481 -6.9941006 -0.56736565 9.987579 -1.5699664 -2.1298325	M3 is a diamine. It has a role as an antifouling biocide and a metabolite. It derives from a hydride of a 1,3,5-triazine.
442484	1.884171 2.9196453 -2.3172712 -0.11180526 -2.2087533 -1.5238125 -3.351515 -0.7652655 -1.5971261 3.877883 0.76861644 -2.3998053 0.2172071 5.5451946 0.805404 -0.14088498 2.45924 -1.351769 -3.0342906 2.1802046 -4.291804 -2.1101081 -3.1538723 -0.60702777 -2.0663664 0.11995761 -0.64576817 5.625953 0.20950228 -1.4720194 0.6860722 -0.87832946 -1.4872112 2.283702 4.4697495 -0.12508988 -0.2580755 0.83235204 -1.6304319 0.043762483 -0.60536814 0.041638404 3.531394 -1.9142307 -0.9388358 -3.3116982 1.7432276 -1.358847 -0.2705059 1.9925277 3.7980053 -0.72417617 2.2581317 0.73742515 0.2907887 1.8336408 0.92856455 0.686146 -0.59784085 -0.63742346 1.9881263 -3.1745484 -0.77496785 3.546336 -0.32109636 0.5301058 1.486374 2.4195178 0.64573544 -1.1383421 -0.7533078 3.1059518 -2.659573 -2.3377337 1.2211056 -1.7627594 -0.75247455 4.0383606 2.1459515 3.0333195 -0.71010363 0.11777509 0.15635091 3.1442068 1.6884255 -3.1024995 1.7526581 -2.162458 5.496993 -2.3333287 0.21690571 -0.8524879 -0.96687037 0.32859564 -1.4135033 2.5441442 -1.4827365 0.8313196 -2.0973377 -0.42148125 0.2846726 -3.6233754 -2.8707004 0.074815266 2.3794231 0.055103257 -1.5372498 -1.5144904 -1.6128596 1.6533287 -1.3234693 -2.2031856 -1.1560334 0.18466428 1.6126162 -1.0038832 0.44463694 -0.7084235 2.3454711 1.771092 0.16621761 0.42000702 -1.2060635 0.13070667 2.363186 -3.4750853 3.451811 1.4237612 -0.73647213 2.0894296 3.4203858 0.2467074 -4.6160445 0.042792648 2.509704 0.40516037 0.91472715 2.5310633 1.8809034 1.5418785 -1.6890196 -0.9930731 -1.0192419 2.0567515 0.83907545 -1.4750282 -1.3094844 0.8433765 -2.2507756 -0.07546576 -1.3421425 -2.7821112 -4.9968905 2.7881844 1.1831828 -2.5586467 0.9120885 2.3359182 0.80343306 -1.8941286 -0.44154865 0.58174753 -1.7759773 -2.6599543 -1.7697212 -0.48170146 2.0477526 0.97295046 -0.6961079 -1.0605448 -2.2081103 2.0389044 0.051397562 0.24821396 -0.36415082 -2.5605724 -0.18096474 1.8561461 -0.8357191 0.42266607 1.7147572 2.5242622 -0.5673878 -0.9952238 2.8451962 -1.3467506 -3.5370393 1.6851704 1.0199916 2.0483527 2.8271897 2.1315677 0.7540694 -2.1750648 -0.57787424 -0.55634487 3.158947 1.2264572 1.4609848 2.324012 1.1342865 -1.8530145 1.5689805 2.34988 0.20883362 1.0634328 1.6834091 -2.5428042 0.9733965 0.8830137 0.46036065 0.45919484 -0.75953937 -1.3198917 0.6024371 0.8409468 -0.086722136 -1.2678162 0.34493786 -1.0229707 1.322328 -2.737625 -0.839295 0.05944255 -2.4623744 -1.0884446 -1.0106202 -0.30008572 -1.1814111 1.6667199 1.3136245 1.114994 2.5608158 -2.2417314 2.0688062 0.24264565 1.8112315 -0.3184629 0.43957463 -3.5187578 -2.5489733 -0.5341304 -0.32671982 0.20656124 -1.9280322 -0.81722134 -0.5138588 0.10459193 -2.0409672 -2.4873796 1.1018678 1.6743002 0.08635771 1.5159109 1.4456725 1.7079949 2.6929 -0.71918595 -0.095767386 0.23750497 -2.2016013 1.3184476 -3.0268843 -0.5941961 -3.7453954 -0.5512284 0.82018363 -1.6980214 0.6927433 1.7141062 -1.2061942 -0.85504246 -2.5049784 1.0602648 1.8083751 -2.5803578 1.6629889 1.7808905 -0.33350587 -3.0017045 -4.6311817 -1.0203956 -1.3100841 2.8219788 1.1542251 -2.1806867 -4.032777 -0.16163866 1.8234541 1.0880361 -0.62978035 0.105051726 4.297062 -1.1963832 -1.6687068 -4.202421 0.8771726 -1.3544908 -2.2701852 2.7266839	(+)-beta-phellandrene is a beta-phellandrene in which the chiral centre has S configuration. It has a role as a plant metabolite. It is an enantiomer of a (-)-beta-phellandrene.
644041	-0.21421 -0.124084026 -0.17736678 -0.017384464 -0.65108776 0.3024804 0.2512091 0.048512712 -0.10140109 0.016784359 0.64873916 -0.21720555 -0.02033168 -0.095421076 0.19719982 -0.23689294 -0.35505077 -0.23126775 -0.25161517 0.26108658 -0.86247915 -0.2395242 -0.37370005 -0.034019906 -0.29305494 0.30846655 -0.23769704 0.24940191 0.25596508 -0.66582817 -0.01661463 -0.41777763 -0.14214362 0.7461134 0.8069271 -0.004630968 -0.09069039 -0.0401978 0.69749457 -0.44658864 -0.10603733 -0.39797083 -0.08271403 -0.29650134 -0.23391886 0.31853545 0.6340125 0.0035488978 0.13894975 0.5514096 0.6130246 -0.340839 0.29169554 0.1081358 0.20076941 0.046089597 0.104016855 -0.42397207 -0.24396287 0.0005194992 0.015092573 -0.007695034 0.25191802 0.5003239 -0.5242436 0.018701553 0.034222305 -0.07561007 -0.1470711 -0.12357201 -0.23934233 0.13097426 -0.36937425 -0.26060644 -0.21167916 0.106093094 -0.4792453 0.19397114 -0.10825011 0.48727772 -0.112382755 -0.13105184 0.05105573 0.6817252 0.15482704 -0.29209867 0.44386593 -0.32089084 0.27844793 0.081893966 -0.11236199 -0.14537457 0.1493412 -0.22230783 -0.20172933 0.1942341 0.24489784 0.082895935 0.049786262 -0.44398218 0.13415432 -0.15428004 0.09366477 0.052902266 0.08017248 -0.049104594 0.2875676 -0.09228046 -0.18099725 0.1846331 -0.27698058 -0.11842138 -0.38429686 -0.010792762 0.22857952 0.07099629 -0.022695549 -0.13923362 0.4603094 0.065879665 0.0769593 0.12822661 -0.19035557 0.20652947 -0.16259785 -0.4445566 0.2876136 0.28624395 0.1369223 0.07883835 0.40472138 -0.16623011 -0.50888807 -0.1516565 -0.25106156 0.15393196 0.24885818 -0.09789425 0.68208826 0.15953599 -0.051154986 0.16957413 0.11191279 0.39488128 0.5183456 -0.41581738 -0.18502048 0.67501384 -0.23893127 0.14463998 0.10339782 0.1438781 -0.80521774 -0.08583319 0.14482048 0.09098673 0.18742687 0.4563128 0.00012739003 -0.22720051 -0.12846613 0.14002451 -0.090893 0.061037183 -0.043308906 -0.65899503 0.5141448 0.4640475 -0.8249235 0.71317184 0.11653943 0.46634585 -0.13059068 0.02559723 0.27269745 -0.24712345 0.3835329 0.23256949 0.14552778 -0.5189532 0.24836208 0.1659028 -0.086868376 -0.001605399 -0.2287865 -0.030383792 -0.7826211 0.3519571 0.17901659 0.39831564 0.39467853 0.90626997 -0.081769645 -0.18669218 0.026229292 -0.003983602 -0.05585091 -0.00034529995 0.67418975 0.5601542 -0.124307655 0.19149911 0.45521498 0.21165234 -0.23089963 -0.021460213 -0.12231319 0.01939638 -0.15481323 0.26903254 0.024645217 0.064588524 0.081963286 -0.20122589 0.27696127 0.13694732 -0.29384995 0.5674404 0.09667265 0.46595612 0.41198277 0.05322265 0.26577085 -0.046057895 -0.28777456 0.08790128 -0.30690125 -0.4123521 -0.38127956 0.5600008 0.1377827 0.5782474 0.01932592 -0.18468335 0.44308564 -0.16100937 -0.17518412 0.19681421 0.35418707 0.28508037 0.26091263 -0.08473049 -0.03367731 0.23110318 -0.55549866 -0.36475766 -0.22577795 0.22247382 -0.88165784 -0.029921211 0.07481438 -0.17219941 0.6807597 0.36093414 0.46771044 0.22387746 -0.09553687 -0.6222234 0.29499948 -0.19887233 0.061701015 0.42809686 -0.43532175 -0.27451256 0.20810713 0.073596776 0.44758034 -0.05772423 0.8400793 0.12437629 -0.41554585 0.1012921 0.12910524 0.14668842 0.35066003 -1.0732353 0.13791022 0.35043105 -0.048058145 -0.42496103 -0.12290059 0.012561858 -0.52629113 0.35880852 0.73620665 -0.26232907 -0.5129869 0.30322212 0.25538957 0.33478487 0.47031006 -0.009162063 0.11642584 -0.5019039 0.12348172 -0.5997392 -0.061145656 0.13296111 0.0893615 -0.084911644	Methylammonium is the conjugate acid of methylamine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a methylamine.
86289157	-2.6360443 7.6457505 3.4829226 -1.2113081 -0.09159894 -20.476799 1.1087106 -1.2058969 12.98277 5.6387315 0.11606699 -5.110464 -11.343978 9.686869 6.0757084 -1.7823771 7.353943 -9.670566 -27.612694 13.437061 -6.9111767 -17.704334 -12.677883 -4.8871555 -11.274562 2.1499522 1.9775679 9.131542 1.9818524 -6.856609 3.9264367 -2.3856456 2.9489732 10.665323 20.12 0.018148959 -6.1502924 11.416055 1.2411896 -1.3008759 -12.176696 5.898558 -1.7605941 0.56716526 -2.4284441 -1.7352309 -0.4899149 6.302719 0.264377 23.585684 7.7069654 -5.3265076 11.669136 0.9061271 16.83568 0.956695 -4.552855 11.167274 -4.946342 -2.416327 4.698376 -8.121949 1.0079304 8.40167 -6.658007 -1.3736067 5.263823 5.1898556 0.27923396 -8.874184 -0.39160144 5.0515056 -13.157866 5.3396897 0.59180665 -7.9302325 -20.017546 13.68806 -0.17561015 4.378271 -12.936809 -7.64654 -5.326971 4.107287 6.8504763 -4.414475 9.289898 1.0387406 10.770241 -4.6337833 -2.1000829 0.8480866 0.14523031 3.7008584 -2.8003368 -4.1147795 8.602028 3.1478229 1.9525553 -5.3216586 10.967092 -2.3338804 -15.083352 -1.1152521 11.094784 6.305972 -2.8678312 -1.3465052 0.36696908 7.4522595 -9.215625 5.688706 4.047484 -1.726881 17.304224 -10.982014 -3.8218777 6.6049604 11.805773 7.6569138 9.963927 4.2633204 -12.333579 -3.9052784 8.17681 -23.454994 19.483438 8.103908 -15.018542 9.764871 0.11908968 4.6701016 -16.192942 19.987675 23.49582 5.310702 6.2568088 -2.4360778 17.306131 16.745735 -9.623682 -0.75578535 2.2632353 4.282947 23.388983 -8.902426 -9.2938595 19.360455 -15.043831 2.6785197 9.026962 5.2881346 -11.24089 4.498001 -0.64604723 5.9359818 20.823505 11.46907 22.015566 -5.890305 -22.074165 1.0486495 -10.412576 -0.8859993 6.033119 -3.1968508 31.365417 10.652556 -14.248282 -0.41288263 9.775765 13.590504 8.585335 -1.3940508 -4.0167646 -0.20435369 14.477319 15.378391 -3.8603072 -2.516385 -11.513158 2.7645016 -11.439553 0.57616717 1.8303367 -4.656657 2.2520437 -8.432089 4.085204 -0.23204842 7.064211 6.444008 3.2605767 6.6446514 1.8516916 7.5722117 2.1702933 0.31219992 3.1966455 3.7269526 1.5294383 -1.4048986 6.7411523 16.5978 6.184189 -0.5690878 -2.4514444 1.1441734 -0.44785383 9.130149 2.2927766 -3.5691156 -8.9526005 -5.5962987 -5.988016 9.41584 -1.3688914 0.12451389 3.9249144 -6.212796 -1.7217225 -1.901595 -0.95690167 10.384471 -5.2368746 -10.688957 -11.162452 3.9481087 5.021889 5.056884 0.6633257 2.790873 3.0904717 1.3707689 -2.6559827 2.2252228 12.090243 -0.92731 -15.749675 -7.988456 -3.898918 -1.3451394 -1.0626574 -2.3743548 9.17591 2.7376354 2.4284427 -7.0016284 -2.8365371 -4.074521 4.709696 3.6094146 -6.5195255 6.5276465 6.907702 9.396993 0.8448209 -16.579323 -6.6730547 4.683919 -9.105925 -6.032709 1.0868772 -1.4579242 2.0680997 -4.4877515 6.815492 5.341987 11.944642 -1.9282212 1.2733821 -1.038691 1.5998828 0.34688503 17.460354 13.413025 -1.8202653 -7.6285553 7.3854747 7.2661004 -1.3409959 -3.7804494 2.5111878 2.117488 10.470739 -11.195012 -7.066421 -4.771799 13.888702 3.2542975 4.8025107 -7.673515 20.850863 -3.2927072 3.9522874 -18.237677 -3.211315 -4.687907 8.296277 5.4550967	Alpha-L-Fucp-(1->3)-[4d-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-OMe is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose residue is 4-dehydroxylated and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
25244160	-0.58754164 8.35557 0.049853295 -2.5592523 -3.2928872 -10.43377 0.15921761 2.8409839 -0.29415852 0.6518506 5.3029423 -6.474524 -1.1255841 2.6111932 -0.86126864 0.11048567 -0.61814207 -0.9787431 -11.9451065 6.541085 -6.685871 -7.4971647 -3.7091305 -4.4578657 -5.4109344 2.0752888 1.5703422 3.9766529 -2.0338976 -4.574554 -0.29703096 -2.3915982 0.58963734 4.9593234 4.9980793 5.4755692 -0.94730234 4.4808774 -1.6420828 4.327603 -5.0998397 1.6147182 -3.2205255 -2.6179106 -5.367738 1.50879 1.2319548 1.3901067 -3.1423547 4.003532 6.424968 1.6891758 0.8770261 2.7096367 6.083515 0.485133 0.8726953 2.9622989 -1.7134686 -3.1150198 -0.21779895 -5.8969474 5.0281835 7.470673 -3.186535 2.4702504 3.9283025 1.0354335 0.6551942 1.1247728 2.1434464 5.987976 -5.6283145 1.297394 -2.3214867 -0.96770746 -5.6212854 1.8915285 0.16128808 5.0308247 -3.8836956 -4.262782 -0.58246255 2.2754447 0.95392394 -5.505748 2.140866 4.31749 6.5602117 0.4875677 -1.4199135 -3.528024 0.19456983 2.7552993 -0.45816568 3.9204953 2.9515173 -0.95717955 -2.044403 0.3483782 5.6111703 1.0609643 -5.3594704 -5.069419 -0.5207846 -3.8097267 -4.4027295 3.5365164 0.09129553 2.3845935 -2.832626 -5.0806656 -2.6544616 0.4422762 2.652955 -1.2154033 -1.5108521 2.7279077 2.7912486 3.1542683 2.4411747 2.2045002 -8.6588955 -1.0383115 1.1808696 -3.5926247 7.199059 8.451317 -3.6741736 1.2990122 4.0634847 3.5635285 -6.186894 4.146227 8.188222 -1.3332314 0.81711656 -0.8531494 10.814673 0.43536368 -2.0334783 0.019340687 -0.65838456 4.701041 9.500244 -9.297668 -2.197132 4.973283 -1.9042301 1.3940496 2.694033 0.18132685 -8.483887 1.2335136 2.267704 3.9591746 7.9427032 4.9125834 5.7558656 -1.996426 -5.3335905 1.2370626 -3.0756404 -3.1578944 0.9125271 -3.099731 11.245325 0.95094514 -3.174732 0.38449386 0.550104 5.9072657 4.0792823 -1.4753044 -2.9595404 -0.1051771 11.204592 6.4194894 -2.5399528 -6.0305963 -0.6746253 -2.443642 -7.1199665 2.027003 3.6740518 1.7197924 -0.3949784 -1.271539 3.958876 1.401548 4.6253567 6.183506 4.210549 -3.5076609 0.106267445 2.7886972 4.320625 1.1209214 -1.8463326 -2.7915134 -4.014641 1.6356132 4.2531204 3.4357116 3.3603804 0.031712905 0.81620574 1.3789569 5.0468163 3.7663713 4.5358334 -1.0956095 -1.398666 1.2058194 1.4680765 2.1729507 -4.8425303 1.4069856 7.2345862 -1.1011184 -3.207577 0.61263216 -1.3478942 4.833921 -6.2719398 -2.1343985 -3.614398 4.1480002 -3.9063973 3.6312637 1.5217631 4.6807213 -3.3464854 1.0738292 1.2148407 -3.6162786 2.549759 -1.5628076 -4.373594 -2.7920446 -0.7262354 0.8459976 0.5802903 -0.82117224 6.0255694 -1.9715846 -3.8085294 -2.1447926 -1.8180636 0.18040013 4.7383285 2.1721804 -1.6454434 4.3161726 -0.7405079 0.33502936 1.876114 -3.74501 0.3481871 4.010321 0.5311368 -3.9396293 0.0054111034 -1.2328781 0.79135585 0.24105182 4.941587 -1.3237269 3.7080295 -5.6983004 1.3293874 0.34934658 -0.70771015 -0.32523423 8.1063 6.0181723 -1.7405709 -5.737272 -1.0662448 -0.28301257 -0.3052675 -1.3921046 -0.4019422 1.7591996 6.395344 -2.8145287 -0.588384 0.6389869 3.3973417 0.9033797 5.211254 -4.3788123 5.5796914 -7.1548796 -2.3009026 -5.9786267 -3.9136515 0.96274763 6.422356 3.1493487	2,3,5-trihydroxy-4-phosphonooxyadipic acid is an alpha,omega-dicarboxylic acid and phosphate monoester that is adipic acid with a phosphate group at position 4 and hydroxy groups at positions 2, 3, and 5. It has a role as a metabolite. It is a triol, an alpha,omega-dicarboxylic acid and a phosphate monoester. It derives from an adipic acid.
21149849	-2.6016176 6.497535 -1.9402616 -7.278563 1.0200244 -10.624094 -6.9809456 4.794558 -7.5947747 2.3739393 6.12367 -6.646169 1.555553 3.289635 3.7573192 -3.6291254 1.3985976 -0.1700085 -9.098468 4.654249 -8.2004 -2.1331184 0.2879333 -7.9881787 0.7483982 -1.9275185 0.5270642 8.065799 -3.456407 -7.803047 -1.1941053 -4.3251033 1.1138515 4.0391064 -0.55653256 6.28708 3.6054654 2.4379067 -0.9441298 4.354605 -3.6438746 2.9669442 1.6343335 -4.271078 -6.297314 -3.893292 8.694934 -2.989049 -2.5453045 5.4331994 9.710032 1.7441207 3.2543812 3.7918549 -1.2986572 -2.7955494 -0.8782204 -4.2805247 -6.1654425 -0.3558548 0.0866196 -1.4339212 2.957377 2.5416121 -3.9486113 4.876258 1.3838158 1.1276283 -1.9160259 2.1151247 -0.42221883 6.269383 -5.9165893 1.6334543 -4.3783336 -0.4339541 -5.57587 3.7376866 5.372243 9.91739 -0.36881632 -3.045782 -0.32129568 2.2001574 -0.67239463 -3.792286 1.6437795 -2.2818 8.857047 -0.89222604 -2.2708445 -7.202925 -2.160622 3.7227733 0.98932797 2.592753 -0.3755104 -0.14761183 -10.233517 1.4620298 -3.889665 -2.228429 -4.7562943 -3.7039156 3.2003691 -1.1639781 -1.5210128 -5.8721113 0.9408398 3.2990136 -4.871312 -7.7287593 -7.0296683 -1.0714948 5.574154 -4.155792 5.211856 4.289348 0.11777219 7.623198 1.1368241 -2.1329815 -4.386346 -0.67182916 10.317991 -8.644292 7.125825 10.515335 0.8015845 0.8677179 10.468045 0.89016825 -9.958198 4.2552633 5.5678325 1.7558482 -6.1121273 -7.4614058 2.650274 4.507074 -2.537462 -2.352183 -0.48825607 5.4443016 11.965976 -9.604544 -1.438175 1.9055051 -8.640733 0.91077006 10.541779 -7.76987 -13.003724 4.7745647 -1.4488404 -2.6511862 2.2619452 -0.86832196 2.5138237 -9.881051 -3.132972 -1.9991518 -5.2216916 -5.354338 5.8518887 -4.6080136 12.662735 4.505843 -5.070421 -5.3624682 -2.814729 -0.65265936 5.9847074 0.8058306 3.9765656 -6.831992 7.289569 3.395506 -12.168165 -6.504059 12.204043 -0.48590297 -5.9714828 2.1922724 5.5566783 3.2552433 -9.193533 4.5483427 -2.4721975 4.0146093 10.208131 -1.6374437 -0.26674852 -5.1172476 -6.387131 -3.8577414 5.8386827 2.3635943 -0.4829154 -1.5082996 -0.07564404 -12.456276 1.9797307 5.366009 -0.64731336 1.0206224 4.5193167 -1.0644157 8.614451 4.8877006 -0.105212465 6.845641 1.0178193 1.0320537 5.4834948 3.1309733 -6.0045676 2.8604321 -0.13413833 -2.556592 3.502224 -6.949852 -9.266714 -3.745369 -9.977783 3.0808425 6.3365736 -0.33902168 -1.5901229 -0.37355527 1.81225 10.572289 -1.0222194 -3.8226032 -0.84446394 0.7600881 -2.2781284 0.53472143 1.6081877 -1.2730745 0.830992 -2.2865992 -3.0728626 -1.0746254 -0.49943203 -3.3389094 3.453657 -0.37458664 -7.920443 4.2587266 4.7883496 8.56892 5.0394783 -0.52350366 -7.333208 0.32160828 6.724378 -2.1419592 1.7833687 -6.16256 -0.6720763 -3.7304876 -6.251419 4.0658903 -5.7287197 -0.3143782 -2.2260158 3.4203734 2.9343224 3.633492 2.4288924 -3.442426 2.1705492 10.001659 12.449289 -6.545737 3.428111 8.143174 -0.2984422 -0.22486128 -10.545485 -6.6479826 -4.6747565 9.9996 6.0982213 -1.6762035 4.948899 -1.0792049 5.4806266 -2.0075355 6.27797 1.6520119 7.617529 -5.2362323 0.46660712 -6.6508336 1.536697 0.55492574 1.5866569 5.276173	N-benzoyl-L-leucine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of N-benzoyl-L-leucine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a L-phenylalanine derivative.
5709318	-0.58339125 4.1680145 -1.0505068 -4.4306493 0.883918 -8.115145 -5.440416 2.9016008 -3.657538 2.5149157 8.543161 -6.244275 3.5813534 6.3209662 5.8037457 -0.7793055 3.9131699 1.0982226 -9.16892 4.7193675 -3.5805798 -3.8429298 1.4820771 -7.248725 1.0126758 -1.5651559 2.0467405 8.319048 -2.8417928 -3.0979948 -1.5649086 -1.9794602 2.7398696 2.797157 1.5299354 3.946109 4.0395403 1.9880104 0.88050807 0.21522775 -2.1368158 1.605073 1.1295768 -5.041463 -0.4798078 -1.2514466 6.629695 -3.217439 -0.44062564 4.198381 6.6816554 1.3819009 0.92780805 2.4881692 -2.8596213 0.19493105 -5.9967837 -2.7705986 -1.8220854 -0.49566928 -1.733725 -0.4891672 -0.89064145 1.5209558 -1.2511486 1.1506312 0.04804182 1.0233618 -0.6661837 1.9521735 2.9216027 0.8418797 -2.484886 0.983226 -2.9084458 -3.7641091 -6.5784407 7.160669 6.8714986 7.1768103 1.8394868 -3.5514607 0.38702124 0.013211131 -0.6994053 -2.305027 -1.9667058 -3.1455898 7.2281427 -2.2601366 -0.6787674 -6.165657 0.87914985 1.6910803 0.9958803 0.25049144 1.4675832 -0.6224786 -7.877668 0.023720548 0.6284657 -4.572157 -5.5915833 -2.027552 3.5745852 1.6530943 -0.92296857 -4.399203 2.692856 -1.8308146 -2.3817961 -3.2409306 -4.323609 -2.26952 5.9040117 -3.344616 1.9913721 1.4645562 1.0292609 6.052247 2.8563092 -1.328577 -3.5891912 -2.3754632 7.4558697 -6.2206497 3.3826032 5.3331623 -2.4252608 0.9267825 2.7121694 -0.22847918 -7.789308 -0.6870731 6.1695147 4.461401 -2.8467088 -6.13624 2.8453295 5.8024473 -1.3000264 0.3382069 -0.7028847 3.5740597 8.875992 -8.485962 -2.0462136 1.0339429 -4.822849 0.9035775 7.1717467 -4.2058063 -11.299856 2.989058 -1.7993151 1.6514039 2.7336602 0.2870822 0.2159702 -7.2261453 -2.1934729 0.30164006 -0.11206723 -2.5310576 6.8078117 -1.8807399 9.502305 4.7033567 -3.0031064 -4.5512066 -1.2738193 1.8468261 5.6295123 -0.14964694 2.06831 -1.5850251 4.4817104 -0.4595127 -4.958207 1.6112398 6.582469 -2.841776 -8.546147 -2.7196896 3.0617325 -1.1460648 -7.105683 1.4218438 -2.631653 1.1090676 5.9647737 -0.56923306 1.2585795 -1.1315327 -5.1251965 0.609283 6.356287 -1.5514355 -0.3410698 -0.64900213 0.9300042 -7.7079616 2.0610626 2.787735 -0.9503777 -1.4109378 0.77958745 -3.1575167 6.6833034 1.413827 -1.3666391 6.378794 2.077448 -0.8807542 4.556654 -0.06676793 -2.4329755 1.1769226 -0.12103907 -3.8163366 2.287129 -4.4745035 -6.6987524 -1.198958 -6.345044 1.0628389 4.450835 -0.5807434 0.8817395 -2.826779 3.8671956 8.770388 1.7114738 -2.018816 -3.6658106 -0.7403255 -3.3605046 -0.28216976 -0.96683884 -2.9849422 -0.21153116 -3.8012526 -2.627248 -0.012271808 1.0105407 -1.2340459 0.39490095 0.09054466 -3.2245264 3.426548 1.896495 6.520843 1.7122993 0.08825047 -3.7370667 -1.0704263 3.0584502 -4.7783504 0.6130312 -5.012869 -0.23945394 -4.8171554 -6.108035 1.3890932 -6.558864 0.13357478 1.0771863 1.3529804 1.3535995 3.516951 2.6934764 -2.627599 0.7182708 8.81009 4.920222 -2.5662274 3.5095894 6.1757026 1.6210017 -0.40492994 -8.109213 -4.074367 -3.9035373 5.2445345 3.538751 -3.315242 4.292545 -0.66117656 4.6133566 1.9226792 0.99135953 1.3329897 3.6711447 -0.7820234 1.5111642 -3.350896 3.1385431 -1.2653422 2.3671248 3.6765301	2',3,4-trihydroxy-trans-chalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2', 3 and 4. The precursor of 3',4'-dihydroxyaurone. It is a member of chalcones and a member of catechols. It derives from a trans-chalcone. It is a conjugate acid of a 2',3,4-trihydroxy-trans-chalcone(1-).
28125554	1.9821922 3.1616368 -0.66290843 -1.0968156 -1.8330845 -2.9203587 -1.879081 0.2897239 0.44912684 1.7905384 1.2843955 -0.534373 -0.85924774 1.622905 0.19067112 -0.31804216 2.0329235 -0.17152604 -2.1310906 2.3521986 -2.257213 -2.6085281 -2.427321 -2.3026114 -1.7670635 0.55381733 0.63944995 2.010148 -0.15748212 -1.7524265 -0.28567088 -0.7308692 1.1778321 2.9525518 3.175933 0.81220454 -0.09905395 0.9152449 0.13514096 1.1256174 -2.268434 0.6998352 1.7124326 0.5158919 0.12842797 0.47872818 1.3919609 -0.8691605 -1.7941015 0.84057283 2.969388 -0.9322805 2.0847032 1.6320244 1.5665607 1.5237334 0.54847974 0.547891 -1.4887632 0.0783671 1.5952593 -1.3438854 -1.4906642 1.3436326 -1.5230154 -0.3983968 0.3041069 1.7698407 -1.1357412 -0.2990441 0.5423738 1.917475 -2.2962115 -2.1582668 -0.46835417 -1.3048612 -2.4777348 1.4621291 2.1905544 1.0381494 -0.91034216 -2.608714 -0.2889086 1.9411615 0.9814937 -1.4411294 -0.1283296 0.07113783 2.0963664 -1.4643235 -0.35933366 -0.7228534 -1.5111792 0.96513104 -1.6812788 1.3168625 0.31688285 -0.7769948 -1.5451908 -0.95802975 1.6908396 -3.4809287 -3.1014032 -1.323564 2.6010692 -0.29804355 -1.7338041 -0.51527613 -1.2486697 1.6318932 -0.93899435 -0.10139261 0.40146765 -0.8709987 3.4638696 -2.4363556 0.4753945 0.20355721 2.5197618 2.1722891 1.7330345 -1.0516224 -1.9228792 -1.0439605 2.519076 -1.7930595 4.1540546 1.7310865 -1.2872018 1.4115689 0.71865547 1.6218532 -4.1707964 1.9593663 4.6634917 1.2203581 1.9134979 -0.35426238 3.2492476 3.123874 -0.542243 -1.045158 -0.41528493 2.1008623 1.3990736 -0.74348706 -1.9234676 2.5926318 -0.9620801 0.89243054 0.3235347 0.2969379 -2.8180933 -0.6251867 0.5461757 -1.6354839 3.476232 0.25172645 1.1180681 -1.9401554 -3.0100985 0.3775829 -2.2254262 -0.25440657 -0.98869133 -3.1578732 4.11925 0.91780853 -1.8199179 -0.08088565 -0.7228457 -0.13623014 1.9833817 -0.03426765 0.30851313 -0.010101348 0.2630362 3.1812472 1.1918876 1.3365604 0.671718 -0.2951244 -2.4627838 0.18549226 0.67031646 -1.7681737 -1.2313173 0.5507831 0.24112016 0.8158677 3.3922315 1.7501589 1.1797137 -0.44629464 -1.8060371 0.9617813 2.0226228 -0.3454384 0.32307822 -0.2167311 0.7792635 -1.2031713 1.1858138 2.7508457 0.17111523 1.456303 1.250685 -0.4395314 1.2803081 2.3139796 0.38965666 1.2315216 0.64361167 0.82898414 2.7632701 1.2075671 -0.7760241 -1.7092252 -0.43130887 0.04022053 1.787573 -2.602683 -1.2383474 0.807896 -1.9654078 -2.0465868 0.8825277 -0.94476956 -0.42946118 -0.71438324 -0.4859166 0.8781588 0.8945779 0.0043825656 0.73146206 0.84475195 1.017118 -0.0022690296 0.1392195 -0.9498054 0.38712898 -2.2353008 -2.6384885 0.18885806 -0.19208986 -1.1646771 1.7100483 1.9674096 -0.18582848 -1.2539598 2.3616624 1.1048833 -0.032395273 1.0612702 -0.20777398 1.2724948 2.4852724 -2.6318982 0.54071224 -1.3440914 -1.2613332 -0.7324734 -1.2269878 0.46302885 -3.1314511 -0.7885637 0.021026805 0.4867081 2.1708417 0.6191825 0.1148958 1.2772051 1.438593 3.7983499 2.477917 -0.9702255 1.0554521 -1.130406 -1.9017022 -0.94155645 -1.9771696 -1.005073 0.10172993 0.25175682 1.253691 -2.8725505 -1.068335 -0.77564055 1.8569903 -0.047406986 2.4007988 -1.0018156 3.155195 -0.58336693 -0.5148644 -3.4175494 0.68989086 -0.85492414 1.4995457 1.3345821	(S)-4-hydroxy-1-pyrroline-2-carboxylate is a 1-pyrrolinecarboxylate that is the conjugate base of (S)-3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 1-pyrrolinecarboxylate. It is a conjugate base of a (S)-4-hydroxy-1-pyrroline-2-carboxylic acid.
558649	-1.6929506 4.957377 -1.0801212 -5.967339 -0.107656226 -7.8250732 -2.2745147 4.344707 -4.580052 1.2905474 3.478235 -6.347546 0.71004146 -0.16767928 -0.22110616 -3.6012213 -0.08382155 0.13688079 -7.813808 4.4763927 -6.234809 -4.665183 -2.3491035 -6.620002 -0.93900007 1.584387 1.5945295 2.8669748 -3.3713367 -6.4885287 -1.5324206 -3.218266 2.528863 4.082347 0.942054 4.7482142 0.5405347 3.8440967 0.9558264 6.415635 -3.5855677 0.71414834 0.7445334 -1.9201998 -7.7307215 -0.5301132 1.6772947 1.0088122 -3.5554318 4.573705 5.515361 2.2523568 0.6768965 3.694182 2.2596588 -0.5709226 0.47395924 -1.1584715 -1.7840916 -1.2922015 -0.95506483 -2.8898041 4.14088 4.720911 -4.017949 4.879961 1.9034321 1.1151952 0.1389358 2.2612443 0.9224584 5.1694703 -4.9851227 0.8432134 -3.329781 -1.1840765 -3.0392218 1.9111029 0.7165073 5.9392133 -4.02704 -4.0541596 -0.098149635 3.0769877 1.7384804 -3.170012 0.6252523 2.0906997 5.186342 0.107650965 -0.19304603 -2.051443 -0.61789256 3.8071635 -0.21110189 1.2406706 0.21405424 -1.114944 -6.2711687 0.3759529 0.84123784 1.19172 -4.2805443 -4.433196 0.35577363 -1.1572433 -1.3805707 -1.439955 0.023480818 2.521802 -3.0015519 -4.4833517 -5.617655 -0.24555312 1.4316858 -2.7209873 3.7504373 3.7812026 1.7116709 5.3021045 0.86375374 -0.04040983 -5.3844953 -1.1787302 4.7649193 -5.0972157 6.1590147 8.428355 -0.3202685 -0.21120554 8.040273 1.5446646 -5.5692325 4.175292 5.887638 0.26603746 -3.2006936 -2.7338252 8.485995 -0.10285335 -1.1529168 0.16021216 1.5622307 5.870874 10.535637 -9.163373 -2.0680661 3.2595887 -5.1469393 2.1860585 5.8361516 -4.0008783 -8.009635 2.1099222 -1.1645988 1.2655551 6.4045887 2.596817 4.813931 -4.2633514 -6.55004 0.22098352 -3.0198967 -4.8609943 2.5491996 -5.369103 11.146818 3.6124282 -3.6779525 -0.9520701 -1.1481498 2.0578675 3.9149327 0.46637738 0.80368114 -3.6414208 10.726389 4.3741975 -9.221109 -8.252681 7.58717 -2.3549325 -6.891751 2.0819259 6.1571164 4.2334538 -4.994262 1.2429092 1.3099017 2.9964416 7.7242084 3.707533 1.7539136 -5.2898192 -3.9387136 0.13425432 2.5214233 3.11226 0.89002866 -2.439841 -4.7150154 -5.2392526 1.4847537 3.4042892 -0.3101445 -1.6889937 3.7154737 0.58927375 5.319995 3.9854615 0.8398281 3.5620556 0.93495816 -0.14746428 4.546779 1.5587834 -7.18235 0.089175686 4.052354 -1.3560104 -0.14685684 -0.3388 -5.8101287 1.8371006 -9.81796 1.3058473 -0.039391324 1.7581764 -4.485773 1.9863169 0.8069622 5.7392926 -3.8948753 -3.040306 0.25576532 1.2819035 1.642492 -0.14186785 -0.751685 -0.21302982 1.1044087 -1.4532465 -1.6334977 -0.09557852 0.7049384 -4.780219 0.13519388 -1.9007756 -5.1210127 2.3923712 5.2416577 4.822292 -0.11609207 1.5106001 -3.8061256 0.04296209 6.9198413 -4.32776 0.98392224 -2.7366416 -0.32132465 -5.3253226 -2.6337113 0.9051734 -1.0130152 -0.59380144 2.2340345 1.5084828 4.0474353 -1.2610106 -1.474664 -0.030704841 3.3523083 6.410736 8.125 -1.7300332 -0.3802649 1.9045262 -2.1561573 -1.6842403 -6.611169 -3.036085 -1.1445193 3.8035352 6.151564 -1.7017378 3.16442 0.3724463 4.7806735 -0.8069079 8.259777 -1.6065698 5.2527714 -3.0370839 -0.7798436 -5.302283 1.8453888 0.16218455 3.6525955 3.7069468	Gamma-glutamylphenylalanine is a dipeptide composed of glutamic acid and phenylalanine joined together by a peptide linkage. It has a role as a human metabolite. It derives from a glutamic acid and a phenylalanine.
5379096	-4.376576 1.9944499 -1.5349123 -2.0831072 -0.12778428 -8.020201 -6.6590123 1.2919368 0.45477474 0.9953668 10.113167 -10.3548355 0.16014865 15.433038 8.839771 -0.24546935 6.2592187 0.22786254 -14.035229 6.9771423 -3.2944822 -5.4691534 1.9208236 -5.558316 1.5737118 -1.2221591 -2.323573 9.539886 -3.2254138 -2.1232164 0.9560189 -1.533225 5.555928 5.0861664 1.139929 5.005496 0.088133626 2.1120474 2.5878096 -2.5816994 -0.54878247 2.5855494 -2.9965649 -8.575697 4.2668195 -4.315069 9.586805 -6.2093906 3.6652546 8.34513 6.96858 -1.6714898 3.440506 4.966399 -1.1555527 2.8745322 -7.053806 -4.620391 -4.665527 -2.2846 -4.1973505 -3.8278809 -3.5059094 2.8828285 0.12154118 -2.921744 1.7285407 2.632378 -0.71149963 5.937471 4.3050995 -2.5688014 -0.675192 1.8993223 -3.2016165 -4.500201 -9.108872 12.911037 8.776166 8.754755 -0.17458104 -5.7530813 -0.07197988 0.000588648 1.905108 -1.2365975 -2.167089 -3.7917 12.108679 -4.3136067 -2.5915258 -7.2220984 0.5773991 -0.59312373 3.744838 1.8607159 2.2841983 0.7318149 -3.3954744 -0.02759491 -0.2259574 -9.152319 -8.155041 -2.8189692 5.014511 2.8682222 -0.17124496 -6.44763 3.0688462 -0.956213 -5.6587095 -1.626638 -3.781653 -0.31799918 8.604068 -3.7690485 0.7650248 -2.180373 2.9930596 6.791977 5.6202207 0.7734834 -4.936079 -2.7353175 8.722802 -7.7863803 6.046367 5.4440064 -7.3691735 2.3369958 2.8035197 2.0722716 -9.03721 1.2969284 11.601633 6.514183 -2.0583766 -3.4946692 3.9803195 8.998616 -4.4774914 -3.4667995 -3.025885 5.652352 11.391858 -7.0646887 -1.4138163 0.42030895 -6.6022544 0.59257823 9.42128 -3.1014526 -16.054235 3.7338805 -5.2493362 4.1825953 6.7684255 1.219994 0.36752784 -8.782578 -4.505565 1.0848894 -1.875657 -3.530955 12.606019 -4.5429254 12.045732 6.872805 -3.2026882 -4.572137 1.4848439 3.4353848 6.383737 -2.7461274 2.3205917 -0.9953146 5.357182 1.9111698 -4.7980647 3.1463747 4.740756 -2.4543684 -9.345939 -4.079657 4.3322315 -3.4728014 -7.1096034 4.56844 0.32831743 2.2502773 4.2830415 -1.6715438 1.2860117 0.23743227 -7.358443 -0.5747915 3.4307823 -3.4738407 -1.6771652 -2.2437901 2.2127812 -7.9915953 2.4337182 3.6394436 -0.99033874 -0.65043426 -1.9392606 -1.6912825 4.9076 2.7278502 -3.4846168 6.4335737 0.08009413 -0.49018902 4.0674553 1.7606148 -1.0907977 6.993717 -1.0855983 -3.8309948 3.003143 -9.402702 -5.668209 -1.9485822 -6.7269425 -2.0850022 9.2912445 -3.5456035 2.1224792 -6.087471 4.7863784 10.71356 1.8894179 -3.077663 -4.2222347 -0.018406631 -2.325191 1.0923718 -1.0293975 -2.9479535 0.5510467 -6.8387046 -5.67614 -1.0857025 2.69385 -1.9371239 4.70658 -0.87413424 -2.7947302 1.704929 -0.1337243 6.1132884 5.9605293 0.4190168 -4.057296 -1.158792 2.2029915 -6.736841 1.7793958 -6.986326 -0.5682106 -6.222653 -5.6499553 5.5772476 -7.6793857 0.13570845 -2.0657187 1.1206603 0.80081594 6.204156 5.1573734 -4.3022857 0.051739983 11.592992 10.54101 -2.2230122 5.957259 5.868253 3.7004256 -1.4829085 -10.805802 -7.280401 -7.418034 7.7410054 7.3519135 -5.301918 4.474819 0.0852453 8.028784 1.5157489 0.54806846 0.9279776 8.241805 -2.9982762 3.21806 -3.8862104 1.147733 -2.6278057 2.583957 5.476332	Jaceosidin is a trihydroxyflavone that is flavone with hydroxy groups at positions 5, 7 and 4' and methoxy groups at positions 3' and 6. Isolated from Salvia tomentosa and Artemisia asiatica, it exhibits anti-allergic, anti-inflammatory and apoptosis inducing activties. It has a role as a metabolite, an anti-inflammatory agent, an apoptosis inducer, an anti-allergic agent and an antineoplastic agent. It is a trihydroxyflavone and a dimethoxyflavone.
99823	-0.34392476 2.0012152 -0.5573249 -1.8077774 -2.9217696 -3.2802281 -0.097269684 -0.14459823 -1.041909 -0.35496116 1.7626467 -3.7582822 0.06554222 1.12482 -0.55446917 -0.14217302 -0.5406117 -1.0604239 -4.1132417 1.8523914 -3.1714826 -2.6031353 -0.61524934 -2.4791305 -2.373056 0.07951069 0.5101471 2.2882628 -0.8477213 -2.0637016 0.37597966 -1.4666457 -0.4605419 2.816406 2.6138432 2.6046228 -0.8543243 1.0805383 -0.97184986 2.692368 -1.0851636 0.32947433 -1.134845 -1.2947695 -2.1948943 0.26136285 0.8752839 0.79567814 -0.5165094 2.3045435 2.4358177 0.95336884 -0.31462038 1.2841353 1.614077 0.88146275 1.1921965 0.96844226 -0.02603914 -1.2978969 -0.691067 -2.9239163 1.910954 3.5126557 -1.8004423 0.9308051 2.4657807 1.626251 -0.33952516 -0.10768851 0.35925895 3.4323092 -2.8256419 -1.0652273 -1.2024106 -1.1916658 -2.4214911 0.9210159 0.41829967 2.8841114 -1.6072664 -0.55206907 -0.72195095 2.274866 1.0667012 -2.7750685 -0.2815973 1.257077 3.2310448 -0.1466852 -0.82613593 -1.584483 -0.32712656 1.5157372 -0.4527671 2.8487542 0.15359585 0.86524737 -2.088768 0.27381846 1.3022724 -0.8595904 -1.3660036 -1.378014 0.10728463 -1.2985535 -2.8627298 1.2214555 -1.1054016 0.8938877 -0.6572019 -2.846124 -1.9441283 -0.12568018 0.06530695 -0.51456267 0.30337387 2.275089 0.8669779 1.8489928 0.31578547 0.80713606 -1.5650423 -0.21642837 0.30757013 -1.8468237 3.174964 3.445296 -0.97209316 -0.31101304 2.6334796 0.26249796 -3.0172062 0.7156997 1.9809937 -0.15696858 -0.96470076 0.5622397 4.5252085 -0.3449868 -1.9128995 -0.101201266 -1.1110107 1.5932859 2.881265 -4.3135405 -1.3178418 0.61997175 -0.22011957 0.025929261 -0.69455403 -1.1031245 -3.5676646 1.4306394 1.2540697 -0.16849758 1.6571274 1.3101393 1.5655601 -0.98528117 -1.5429332 0.4885992 0.10608098 -2.2812703 -0.67536885 -0.8151709 3.488751 1.203666 -0.82186913 0.07371739 -0.9541087 2.8785295 0.7039539 0.61491007 -1.48701 -0.8537485 3.4619617 3.1729293 -2.7246783 -3.7633808 0.9822056 -0.9631348 -2.602491 1.2923092 1.5922356 0.8088135 -1.4384931 0.8666582 1.2511332 1.8723816 1.9578996 2.6267645 1.5229579 -2.168555 0.98116696 -0.5381156 1.613107 1.0107669 0.2576212 -0.5919454 -0.7959038 1.5270044 0.82847637 1.5651637 -0.17309901 -0.3740483 1.2804075 0.16626838 1.7351489 0.6021333 1.7556065 -1.0679611 -0.8609192 0.77102906 0.7906984 1.2832568 -1.6504655 0.13000071 1.8584778 -0.09552015 -1.029204 0.17643899 -1.1417748 1.0479147 -3.295531 0.057567567 -1.3711574 1.8753738 -1.9208487 2.056874 1.144091 2.4593158 -1.697855 -0.78432184 1.8397205 -0.90104544 0.40152335 -0.2870778 -1.1725006 -1.0399454 -1.2186526 1.1724101 0.87740564 0.22706741 1.2061639 -0.607134 -1.2598666 -0.43391255 -1.5603157 -0.34399503 2.165578 0.7923926 -0.8992561 1.6196576 -0.69909066 -0.35375178 1.159086 -0.16243139 0.36579883 1.6183047 0.13801116 -1.3017808 -0.87167275 0.41421598 -0.2455157 1.2255291 1.9172022 -0.15284862 1.4956967 -2.027363 0.6189884 -1.1336026 -0.7076086 1.254952 2.954709 0.7935815 0.11515884 -0.4000164 -0.70033467 -0.9331713 -1.9936601 0.58297014 0.09542675 1.6243558 2.5991735 -0.32197857 -0.8737655 0.55796087 1.6114162 0.4743588 3.0818048 -0.73942953 2.64288 -3.7496812 -1.8487401 -3.2337477 -1.8268853 -0.2141786 1.608829 0.77691036	2-hydroxy-3-methylbutyric acid is a valine derivative that is valine in which the amino group has been replaced by a hydroxy group. It has a role as a human metabolite. It derives from an isovaleric acid. It is a conjugate acid of a 2-hydroxy-3-methylbutyrate.
3002977	5.9540057 10.348513 -4.2321954 -7.478887 -3.1339238 -4.7207847 -12.361815 2.899037 -4.164197 6.697731 9.0376425 -9.798527 -1.4933727 13.801367 -0.46486795 -1.6631544 9.07139 -1.9841917 -11.093472 10.995941 -11.449371 -1.5572307 -8.0050955 -6.843152 -9.580112 -0.86307824 1.0052444 13.582766 -1.6309763 -7.4390173 0.7532248 3.1172214 0.51766586 9.857414 8.922505 1.8116266 4.5016503 3.4594433 -2.9551983 -1.0946237 -6.165526 3.1272714 9.041427 -0.27336052 -6.754083 -1.9628828 8.01769 -4.5883384 -2.3768091 3.1391015 9.670959 -2.7808352 2.8162992 0.7665733 -1.2037859 1.8086286 1.906201 -1.1532837 -6.7592106 -1.5080044 4.636094 -5.542674 1.2344639 11.553735 -4.7986164 1.8512794 -0.9641963 2.5359433 0.83800626 1.041624 -5.4310026 7.302943 -6.52414 -1.9735577 -2.685167 -3.8884177 -3.0374556 11.039894 9.532322 8.858781 -3.6560411 -4.5266905 2.7054453 9.249474 1.3312256 -9.128351 7.92714 -2.5753076 18.846207 -7.202357 -2.2053885 -7.274003 -2.5320966 2.724975 -3.182064 7.023017 -1.9766524 -2.6442251 -7.1892915 1.8226666 0.8157919 -7.6252394 -8.576036 -2.2639637 6.5938487 3.6664903 -4.928823 -5.052923 -7.7652335 11.808791 -6.5315537 -1.944094 0.42280754 -2.2749972 8.626573 -9.996303 1.0964334 4.7417836 5.68867 9.0066805 1.9342434 -0.4428069 -10.1846 -1.6228257 9.44067 -12.151339 15.114608 8.334918 -0.7271322 5.888212 10.483487 0.54419315 -18.289167 7.8231487 12.287111 1.7505891 3.622804 -1.3492423 7.4929123 7.0604706 -4.580673 0.9155649 2.2409945 7.70371 8.798216 -8.560225 -7.8583245 11.139926 -7.867896 2.990705 3.3869834 -4.2965026 -10.546176 3.3918371 0.90402436 -5.56466 7.070533 6.4791994 4.250086 -8.485617 -7.323534 -3.5775754 -12.61245 -2.9678662 -7.1852527 -9.293754 17.790863 3.592974 -4.957842 -2.9994133 -3.8260071 -3.4011521 8.89316 0.60319483 2.784474 -6.0967903 4.6792793 7.4959455 -7.134426 1.2283453 6.8054605 4.5471582 -3.7089121 1.7765667 8.529757 0.8508785 -4.8935866 3.2466273 0.61065346 4.1295757 14.566142 4.3752475 0.72051215 -10.969065 -1.8268287 -0.9220821 3.5368838 -0.5846057 1.8196864 5.388777 6.7034535 -3.890401 3.000483 6.6984086 4.0124526 6.3355947 3.8197534 -2.9622352 6.1577263 9.01401 1.2378609 4.8332705 -1.1993581 4.453401 6.748521 6.448607 -2.1085243 1.1392949 -5.60301 0.19698465 6.569746 -13.906076 -7.5978227 -5.58309 -8.903896 -4.5165505 2.2985258 -4.2777605 0.2724647 3.1897738 0.15445127 6.787109 4.508916 -3.2940726 2.7969062 5.982973 0.25017607 5.0063467 2.8959687 -3.7979836 -2.1793542 -9.043005 -7.2914114 3.3504715 -4.9316974 -3.6711118 5.3681216 4.9171524 -9.441092 -2.9938588 5.59192 6.1233683 9.45245 -0.016797528 -5.261427 6.439544 7.820018 -9.303913 2.1111767 -5.258087 -5.85002 1.1231762 -9.17923 4.0585637 -9.271187 -3.7504816 -2.4706912 -0.44001433 5.5037026 3.3963428 -0.12460841 -1.7898242 -0.10651848 8.3294525 18.15394 -8.282706 1.7479018 -1.0728697 -4.5797067 -7.050065 -10.836504 -7.562847 -5.056275 6.2238975 3.3936574 -7.50175 -6.778114 -3.2120702 5.588761 0.42979994 4.1048484 -0.4412606 14.836583 -4.863065 0.55090666 -15.283475 1.397338 2.5533853 0.47931087 6.6021075	Maraviroc is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4,4-difluorocyclohexanecarboxylic acid and the primary amino group of (1S)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropylamine. An antiretroviral drug, it prevents the interaction of HIV-1 gp120 and chemokine receptor 5 (CCR5) necessary for CCR5-tropic HIV-1 to enter cells. It has a role as an antiviral drug, a chemokine receptor 5 antagonist and a HIV fusion inhibitor. It is an azabicycloalkane, an organofluorine compound, a member of triazoles and a monocarboxylic acid amide.
4369241	2.5513525 24.491919 -2.615715 -3.6430101 1.5821517 -23.180769 -9.581214 15.44151 12.151693 4.851533 13.075199 -22.3481 -4.5545454 28.616922 6.1214285 -4.293208 6.738185 -1.1018037 -38.375977 13.524264 -17.5461 -15.140348 -16.460577 -9.961371 -14.27479 1.4252807 -2.5655334 15.446065 -3.5880022 -16.616268 3.2379506 0.9346693 6.189669 13.3546295 19.533674 9.305015 2.1618786 11.996421 -0.72202617 -5.8307734 -6.8627605 3.5417476 -5.351167 -12.440338 -12.681361 2.024684 10.030773 2.3894594 3.4742763 9.886844 18.360806 -4.307205 7.74375 12.942952 10.289899 -7.135395 0.7748535 -7.1037045 -11.503705 -8.873778 -1.364505 -7.5683184 8.538094 9.791802 -9.885633 -0.4533085 3.7563267 7.8103123 0.21431446 3.557014 4.3960824 4.3828335 -16.003487 0.57624996 -4.3852186 0.78463197 -15.639693 16.719282 11.89441 12.325577 -4.545542 -12.941198 5.861248 9.355153 -2.8207023 -1.8918556 15.247776 6.242335 16.407997 -14.836585 -7.2776527 -8.633369 5.4933934 -2.0521698 -3.8237562 6.8324833 8.729307 -0.5031692 -1.3236598 1.6126975 3.8049328 -2.4337187 -19.028011 -3.2598991 8.983458 -5.338313 5.7437468 2.3055305 2.527678 12.688783 -12.064416 -5.718685 -8.380339 -6.9626637 21.25311 -6.126406 -0.4188337 1.9073551 16.601902 14.334185 15.91167 0.41518992 -31.242218 -3.1460614 14.338828 -16.92974 29.82162 13.508212 -4.7244744 15.610105 11.174793 5.417587 -22.794205 13.972593 34.41218 2.5558221 8.36967 -1.4342598 23.669218 21.915752 -1.3046615 -8.136945 0.32200426 15.882222 26.966875 -13.489484 -6.543086 23.59721 -20.334728 0.83784795 17.574114 1.5082073 -37.14938 1.8438575 -4.5225954 2.3950784 22.564949 15.951314 15.048876 -14.808382 -8.212542 0.17702976 -25.300198 -8.889676 9.605595 -14.939801 33.557373 8.717496 -6.2605653 -1.7782507 3.5942383 3.7535815 18.11316 -12.308072 1.0122054 -3.9967616 17.780882 6.689948 4.674085 3.451706 -2.4678292 -2.8784404 -6.3184395 -3.9763787 14.640067 -6.246519 -1.7911 1.2561498 3.0066388 -5.7565746 19.736515 7.4200106 0.54246813 -5.6369715 -6.6531353 4.999048 -2.2602694 -8.852982 -5.9521823 -4.566452 0.06063825 -9.523131 10.426261 13.021629 7.0160503 8.373541 -0.084075145 -10.955714 14.185405 9.4793005 8.187266 9.409856 1.7060415 15.084289 1.612723 11.686745 2.2817187 13.032007 4.9202337 -6.770472 -3.6652343 -24.717793 -9.693583 2.5690408 -16.09799 -11.710053 1.5281897 -9.427508 3.9673147 -8.801208 -0.50578624 14.658036 0.08313808 -2.2575834 -2.2642455 -3.7706337 12.216463 -0.02376417 -0.758141 -5.834183 3.7581336 -14.433359 -8.834466 -3.956432 12.77634 -1.5606991 4.1184764 -4.340442 -2.508435 -0.05315771 12.534385 8.8917465 9.0561075 4.061165 -2.6674287 7.3716245 1.6751345 -19.803017 -5.3241706 -5.525089 -2.116443 -8.533489 -7.4234195 7.4983115 -4.6877947 -0.2304038 3.576983 0.6644425 2.8501608 -0.29421684 6.4322805 5.15279 2.4053783 -0.7165261 25.672028 6.265458 5.554801 -8.826614 0.5379042 1.1380537 -1.0287338 -10.461724 -5.7698364 5.3584466 13.057118 -13.099593 -3.4282846 -4.4201274 11.244669 -3.977528 4.887385 -3.4121892 19.842907 -14.94794 1.7541032 -13.727946 -6.019735 4.7977366 1.6429688 6.3277917	6-hydroxy-FAD is flavin-adenine dinucleotide (FAD) in which the hydrogen at position 6 of the benzo[g]pteridinedione moiety is substituted by a hydroxy group. It has a role as a cofactor. It is a conjugate acid of a 6-hydroxy-FAD(3-).
27125	1.2500137 5.2776537 -1.0848274 -1.3616112 -0.9624601 -8.50071 -3.4816804 -0.95919824 2.473205 4.258537 4.2306967 -5.7425423 -2.4656756 10.723883 3.8475606 1.5837239 7.4745183 -2.3421838 -11.002472 6.333593 -4.715147 -7.6006293 -4.825335 -3.4960096 -4.499193 3.124939 0.38233772 9.739514 0.9713357 -3.353208 1.3227723 0.038007587 2.3781796 5.5946574 7.8083262 -0.88356113 -0.5990527 4.0823636 -1.4691887 -0.9603665 -7.030785 2.1685529 5.2270737 -2.1859372 -0.12225062 -3.1163356 3.6143126 -0.933818 -1.4120479 8.449783 4.601947 -2.8300416 4.197986 -0.40750957 3.5438743 4.7085 -3.8507676 4.4266295 -2.2375767 0.41233927 1.6300434 -3.5975354 -2.4422002 5.5162745 -2.2496147 -2.0510929 1.0257714 3.5420835 -0.4107886 -3.2466986 -1.9228516 3.6968362 -2.4508886 0.4559345 2.8103926 -5.2889943 -6.3430605 9.271729 4.7501926 4.166641 -1.2084572 -3.687061 -1.8617921 3.0150328 1.2657603 -4.351509 4.0254188 -3.3284519 9.704746 -3.7486577 2.4412067 -4.48574 -3.1911552 1.4902263 -0.7637398 1.6976992 0.8316781 2.2761364 -4.642599 -2.2540898 2.325954 -7.1169133 -9.066326 -0.034333035 8.576223 3.182371 -3.9553041 -4.766704 -1.814389 4.251734 -5.9216948 1.0170801 4.07111 -1.7458299 9.382316 -7.58514 1.0838238 0.7716257 4.737993 6.922545 3.0307753 2.1321003 -5.7337923 -3.1278722 7.892298 -10.2624 7.985053 5.2991323 -5.643955 5.7600236 1.4318424 2.2826881 -8.97934 2.546383 11.086454 5.08293 3.0452769 -1.1772302 6.745968 7.3402386 -5.5601587 0.63548434 1.7524683 3.2800598 6.2433777 -4.004559 -5.240512 3.9812026 -6.6920896 1.9888964 2.9618344 -1.3325483 -8.633029 2.4865797 1.1264163 0.8352854 8.261839 1.9592582 5.477687 -6.053198 -6.6631336 1.1428053 -4.666228 -2.4090736 -2.9724712 -2.1962953 12.613723 2.961698 -4.4051476 -3.2190905 0.05403525 3.4995484 4.3601933 -0.30435067 -1.0980915 -2.0631993 1.2124312 5.3333187 -3.547821 3.4312706 -1.2027235 2.1241932 -8.422177 -1.0521665 4.1138453 -2.52112 -1.4959344 -1.8406098 0.0870236 1.4096099 6.923205 2.2531047 2.7810128 -1.542337 -0.8927187 2.1210375 4.947448 -0.58713317 0.8182046 1.1763079 4.96684 -2.6985865 4.457952 5.0892863 4.0065393 2.3722124 0.40189984 -0.053784024 2.6590233 5.0315347 0.21304396 1.8801636 -3.181016 -3.351876 1.823251 3.5875614 -0.90584385 -0.3447107 0.11253315 -2.1394348 3.7998252 -7.7504544 -3.5545843 1.1774954 -1.6373138 -6.4006696 -0.95444345 -0.69571394 1.5343759 0.6681713 2.0138357 2.578606 4.0700336 0.60224664 -2.0295072 2.0891297 2.1084652 1.6353418 -2.9016638 -4.5215993 -4.182581 -4.183743 -4.719482 1.8239055 -1.02686 -1.2751449 1.2330495 1.2843981 -2.0509398 -2.8012137 1.6932242 4.0497627 -1.704464 3.8277197 0.32175225 5.132499 3.2966094 -6.493569 -0.9383889 0.4747253 -5.494884 -0.5241855 -3.3041918 1.0890447 -6.8005676 -3.4326642 1.4622201 -0.30793712 3.9985292 1.3884919 0.053492695 -1.8546269 -2.4382215 7.679491 9.541908 0.11222847 0.5556469 0.051059477 -0.1701849 -2.5284178 -6.984783 -6.9776063 -1.548649 2.3524575 3.0447073 -6.9115553 -5.0977426 -2.5958414 8.42783 3.5043871 0.007808909 -2.3110363 11.150478 0.08016534 -0.24873097 -8.668715 2.2713287 -3.9484835 3.4105303 4.444292	Estetrol is a 3-hydroxy steroid that is 17beta-estradiol which has been substituted at the 15alpha and 16alpha positions by two additional hydroxy groups. It is a natural estrogen produced exclusively during pregnancy by the fetal liver. It has a role as an estrogen, an estrogen receptor agonist, a human metabolite, a human xenobiotic metabolite and an oral contraceptive. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, a 16alpha-hydroxy steroid, a 15alpha-hydroxy steroid and a steroid hormone. It derives from a hydride of an estrane.
15697909	-1.4286507 3.0935946 -0.37745696 -2.0937378 -2.5216703 -5.4881864 -3.418784 0.27736402 -3.7369325 1.7937703 4.555761 -3.4714885 1.4892821 2.3040617 1.3647133 -1.6322315 1.3298091 -0.23770636 -6.495509 4.0105314 -2.7111921 -1.2315586 0.6941445 -3.8704143 -2.0078354 -1.0997772 -0.41864824 5.5735826 -1.1283954 -4.1899757 -1.2251103 -2.554721 0.8283471 3.4606743 0.9823258 3.2357707 0.63146174 1.3545043 0.53013235 1.8405935 -1.6389852 3.2752624 -0.305626 -2.746404 -1.8749942 -2.9769807 3.2807522 -2.3773623 -1.3696373 2.3905027 5.5920715 -0.32574624 1.3086574 1.8280087 0.33016497 0.260529 -0.92763245 -3.471302 -3.1948252 -0.65787005 -0.49159658 -1.3224953 0.1345984 3.7064328 -2.0143237 1.5810376 0.92165625 0.34408137 1.4203484 1.5793544 -0.5773034 4.53714 -3.6456585 1.2206066 -1.8436174 -0.99713135 -4.814465 3.0043688 1.1141043 5.8449674 -1.1408495 -2.748261 0.39349347 1.6742183 0.079898566 -2.860514 -0.07564166 -1.9443401 5.435114 0.46984005 -1.1994187 -2.8934748 0.6623311 3.3625677 0.18599811 2.232226 0.82726866 -0.84089065 -3.09755 -1.764796 -0.10860903 -1.819397 -2.6090298 -3.7177405 1.4854519 0.17387557 -0.27163768 -4.23496 -0.21155536 2.4263902 -0.077126145 -4.7106433 -5.9506593 -0.5577119 2.8015728 -0.8195626 2.767006 2.5442555 0.39885557 1.2854779 0.07594837 -0.73068154 -1.6647501 -0.7136216 3.6088552 -5.0488324 4.2678 3.778276 -0.06618947 0.8462319 4.602811 0.24534746 -5.6318173 4.0100904 2.524733 1.1121778 -2.5069013 -1.9280062 2.1670315 2.5418706 -1.9962862 0.1031307 -2.0233114 2.0088391 7.2375154 -5.950986 -0.7390169 1.0006297 -1.9544817 1.6125857 3.8762465 -2.453588 -6.5468364 2.0761385 0.7520644 0.9260747 2.3945637 -0.055660106 2.3497486 -5.484126 -4.1738596 -0.21925184 -0.74219716 -2.3693738 2.6336968 -2.5582535 7.992663 4.5665407 -4.3489943 -1.3978145 -0.065307274 1.6161222 2.7094727 1.2011203 1.5000063 -2.972474 4.4593472 2.5001128 -4.197752 -4.068791 4.958204 -0.3803512 -3.9502919 0.6524237 2.1915097 0.7011732 -5.7058196 2.7262979 -0.47439444 0.7854744 3.2120402 -0.14215058 1.5872455 -2.951045 -2.0466244 -1.1229508 4.213999 0.5651849 0.2926744 -0.36139733 -1.6196091 -3.2520986 1.4086022 3.36249 0.56464434 -0.28478086 1.1097751 0.43238276 3.6482427 2.3463757 0.056457013 2.128966 1.0162557 -0.5336549 3.2780485 1.3513178 -3.7324202 2.1419754 1.942764 -0.80537647 2.3624382 -2.4703035 -3.1406252 -0.5003618 -6.0401254 1.8666053 2.6933658 0.8252936 -1.4204751 0.41809452 2.6837583 5.7313495 -1.0876864 -1.4552159 0.07101888 0.06664906 -1.676275 -0.92316484 -1.3640801 -1.1528647 0.07736621 -0.6516715 -0.98178613 -0.61320055 -1.157492 -2.6860437 1.00314 -0.40233502 -3.8187313 0.9218495 1.1444637 2.966552 2.4925466 -0.48802269 -2.2346425 0.9406812 1.5331465 -1.4883761 0.87195003 -2.1341813 -1.3547908 -2.1025836 -3.3246295 0.49732155 -1.9356016 -0.42833287 -1.3261724 0.8932489 0.8490992 0.7369563 0.4371155 -2.6149302 1.1403275 3.886425 5.3674874 -3.0522854 0.97971356 2.4119172 -0.05644512 0.07066016 -5.388482 -2.6817431 -4.1145034 4.121749 2.7413797 -0.5482345 3.160716 0.6004067 2.064483 -0.8114989 2.9248743 0.7555764 3.563853 -4.0416546 0.63044614 -2.9846313 -0.12154902 0.20606834 0.9350141 4.2548885	3,3-dimethoxy-1-phenylpropane-1,2-dione is an alpha-diketone that is 1-phenyl-1,2-propanedione substituted by two methoxy groups at position 3. It has a role as a metabolite. It is an alpha-diketone, an aromatic ketone and an ether.
91828245	-10.645147 25.214462 13.486854 -2.190128 2.535449 -70.98991 8.725073 -2.4592946 43.452682 15.353722 -1.9884994 -16.940536 -35.54766 24.748674 19.455463 -9.558438 19.939339 -31.73778 -86.57271 40.677235 -21.387142 -55.055027 -39.877346 -17.015892 -33.0258 8.498283 8.517938 22.427832 6.313295 -22.120914 8.983517 -6.5708137 10.237773 31.663279 61.951744 -0.4323119 -18.346197 37.23499 7.7159147 0.09526453 -39.546627 15.120992 -7.5968943 3.3027058 -10.584213 -1.2384005 -3.9537942 24.709042 -2.9155133 76.14409 25.901562 -11.627606 36.670597 4.5276194 56.639084 1.3939266 -14.702805 35.804806 -14.035768 -6.862637 15.703488 -26.002682 3.2161863 20.278442 -22.494322 -0.06972712 16.291332 15.2131 -2.0376537 -27.87487 2.0122755 16.108423 -38.834393 16.695427 0.20724311 -24.123241 -62.89342 40.669277 -2.7391658 9.937605 -36.131687 -25.28022 -19.171387 11.0968275 20.581509 -8.899596 31.867617 8.656062 28.558502 -12.803758 -5.7363377 -0.5482953 -1.5559287 12.710734 -7.534962 -17.629625 30.791319 10.508202 2.2123225 -14.000142 35.490746 -4.3031945 -48.971924 -1.642166 33.664368 15.71554 -4.751362 3.0465648 5.276515 18.705694 -27.175566 23.009394 13.686383 -6.8511815 52.60285 -34.483887 -14.768537 19.303095 37.371784 28.24625 33.53698 12.71793 -40.106777 -13.463426 24.219053 -71.930626 59.896446 28.306091 -45.663242 29.200235 -0.3788969 14.4962225 -45.695137 60.716076 76.48464 16.719591 18.169926 -12.898101 55.14821 50.143936 -29.827951 -1.1764144 12.252549 15.220516 78.471634 -26.80964 -27.728436 58.632465 -46.162178 7.532252 31.319992 15.555861 -34.096874 14.916729 -0.57587254 20.183893 65.9245 35.666843 70.8792 -16.527742 -66.52802 4.2941484 -31.251173 -1.2621057 21.276834 -9.137998 100.28458 28.741592 -40.32525 -0.8004311 29.697577 41.241787 28.610703 -7.460395 -11.8251505 1.6424274 45.844112 45.46884 -11.474501 -7.671759 -39.236618 8.487476 -35.56944 0.7512069 3.518206 -13.969843 9.582285 -28.534311 12.5900755 -3.5579615 23.429153 19.311304 9.541411 24.408566 4.4185295 25.011908 6.0993543 3.0965307 8.079332 8.817275 3.0634315 -5.6294003 19.914528 49.54905 19.022324 -3.2873142 -9.008179 2.796053 -2.3082433 28.66028 7.2060194 -10.662416 -27.727919 -14.997587 -19.192064 30.758099 -6.960958 0.90079266 16.359474 -21.416628 -8.249074 -3.192393 -1.9742855 33.640453 -14.944485 -34.589664 -35.40931 11.501292 16.877024 17.92472 0.043285474 9.330219 10.081297 4.6548457 -8.714179 5.4265695 38.99249 -3.4195595 -50.549767 -22.923586 -11.528868 -4.379403 -2.0335078 -9.278948 30.42856 9.046122 6.649548 -26.253965 -9.204266 -9.099837 12.555446 11.966861 -23.077572 21.719393 23.070692 30.884819 0.40525538 -52.747574 -22.766232 14.743671 -26.604452 -21.962902 8.373385 -5.317571 7.6283712 -14.426969 24.993534 20.353088 36.60583 -7.6169505 3.8879595 0.6473623 4.9565115 3.2713726 54.54742 49.22236 -6.5190654 -24.292948 26.583576 23.859161 0.8253085 -10.962278 8.686455 2.5541668 34.917435 -32.095245 -21.57667 -15.202264 44.059917 12.033233 17.439585 -22.123587 62.38271 -6.4928026 15.599849 -53.63911 -9.861562 -14.380202 29.257334 13.47154	Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-{alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)}-D-GalpNAc is an amino nonasaccharide in which two alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to D-galactose. It is an amino nonasaccharide and a glucosamine oligosaccharide.
11278519	1.0827836 6.202701 -3.4630494 -0.8677509 -4.8372984 -3.356162 -4.602088 -0.7264287 1.5073421 6.894261 5.7965145 -4.9392214 -1.3796815 13.828287 2.2156398 0.060375527 12.361651 -1.9327843 -11.93754 4.7324595 -3.7867255 -11.329237 -5.759113 -0.35700613 -7.022167 0.7459395 -1.0146451 11.152202 0.2156825 -4.5451612 0.6645713 0.16000953 -0.83468693 6.233306 9.169184 1.6463637 -1.4548068 4.6415796 -5.3993917 -0.5307127 -4.354143 1.758817 8.802738 -3.7145126 -2.4704497 -4.03465 1.3008441 -1.3658239 -0.88160956 4.9050593 6.5421076 -4.3116455 6.307351 1.3092886 2.4504044 7.0242686 -1.5081598 4.1983285 -1.8864161 -0.026868079 4.075901 -3.3887312 -4.545931 9.869051 -2.5437057 -1.9128215 3.9362462 6.775587 2.816079 -5.485889 -3.1969552 2.4543345 -6.897497 -0.52991486 3.5401292 -3.9052129 -4.001555 10.561584 4.7525826 6.1184487 -2.6399646 -2.028138 1.0848447 6.1584644 1.8378916 -3.8615036 2.5848315 -4.518971 9.087736 -4.9900208 -0.0721958 0.6757059 -0.7934286 1.3794985 -3.9347556 3.813103 1.3937598 3.4191332 -2.8473752 -3.075211 2.04226 -9.236681 -7.824097 -0.12713166 6.1134872 4.368666 -2.9223049 -7.2671657 -2.8349068 5.708279 -7.960192 1.0873344 0.43080798 -2.2868752 4.7431383 -5.1948214 -1.2018138 -2.2425654 5.453695 5.7509727 3.2907777 1.7821784 -4.170469 -3.423935 7.293508 -10.718101 8.255172 1.056968 -3.9323995 5.9566617 2.8737187 -0.8641149 -7.3425045 0.7135817 10.073712 4.354745 4.790829 2.3672779 7.772575 9.054395 -3.812442 -0.032304183 -1.6510918 3.7221432 3.082896 -3.2297688 -5.4446588 4.5990458 -6.551205 -1.3438528 -1.5520736 -1.8113414 -9.928696 3.019633 2.74168 -2.630439 5.2597756 3.391891 6.004172 -6.458429 -3.8059905 5.2420564 -3.4893606 -2.7405288 -5.9296045 0.15491553 7.8963976 2.9278595 -5.372154 -3.9211435 0.21344216 5.74312 1.6003842 -0.20786169 -1.796572 -4.5280485 0.42256093 3.841606 -0.020979494 4.699057 -2.433533 3.2426705 -7.013737 -1.8473798 4.3211927 -3.364196 -7.5136166 2.1709294 3.4073694 0.8478198 7.59378 4.6542296 3.4595344 -3.5727034 2.9888206 0.9692054 6.6285253 -1.0449444 1.1600505 2.7647445 1.157171 -1.6660962 3.9478211 6.434264 1.1926275 3.6726327 3.0671303 -1.8106298 3.5939665 3.7864738 1.3021554 3.1640272 -1.1708496 -5.8848305 2.7030637 0.98651314 0.62109077 -2.0382912 -0.81723714 0.30516237 2.6620517 -4.56272 -3.1147943 1.4992355 -2.0270166 -5.7612715 -1.3411002 -0.11882292 0.1333315 0.3846636 -0.23204726 1.2581973 5.110414 -4.461328 0.7837919 1.1728469 4.193681 -1.7874659 -1.6431503 -7.5682564 -4.6406183 -0.38112405 -3.9448519 1.1049186 -3.4910278 -2.348527 0.31420612 3.359731 -2.0359142 -4.689975 3.898312 1.2378516 -4.3006096 2.512624 1.0362127 5.376428 7.0754232 -3.620542 0.3192432 0.019601434 -5.988038 -0.33197415 -6.740438 -0.48861438 -5.7002254 -1.9812412 4.171986 -0.8942162 3.244258 -0.51596224 -0.70545137 -2.082376 -1.7337128 6.7078323 4.4748254 -0.45069367 0.2844972 3.5749252 0.8496038 -6.0637164 -11.476175 -3.9456446 -0.9903798 3.4141545 0.30676055 -4.78267 -8.38213 -1.1452055 8.234929 2.9347856 0.71973777 -2.0089903 12.121671 3.3406255 -2.4654505 -8.102936 4.0679274 -2.7988353 -0.44290835 6.3032913	(+)-phytocassane D is a phytocassane that is (+)-phytocassane A in which the hydroxy group at position 2 has been oxidised to the corresponding ketone, while the keto group at position 3 has been reduced to give the corresponding 3alpha hydroxy group. It is a phytocassane, a diketone and a secondary alpha-hydroxy ketone.
123804	-1.0150743 5.017916 -3.7380576 -6.3816843 2.6278262 -10.247751 -5.5494275 4.2676234 -7.2615213 4.295534 5.6596837 -11.546217 1.7213312 -0.56933594 -0.29323825 -3.9777374 0.40747294 -0.7937511 -11.835795 4.3645673 -6.3210278 -3.8023438 -2.5063274 -8.441972 -0.23589937 1.9103643 0.82853305 5.2950706 -5.9053736 -6.605685 -0.850053 -1.7119542 2.0036817 5.0490665 1.4848341 2.767363 -3.0241697 3.615939 1.6827352 6.452754 -4.4507976 0.44629133 -1.4686089 -1.6435671 -8.744282 -2.188089 1.3962325 -0.19624497 -4.294067 5.9207797 4.9083157 2.6790595 0.31784832 3.9375749 2.3495686 -0.6825825 -1.3143816 -2.29606 -2.7135375 -2.6636639 -1.1518941 -3.9890475 4.649688 3.8719954 -3.755012 4.8257165 3.2929623 2.3777344 -2.1477053 3.385507 3.182001 4.3832097 -6.6329384 1.4631346 -4.0691147 -2.0333738 -3.6418371 1.9181625 3.1265585 8.821846 -5.39171 -5.465297 -4.244354 5.0556583 2.6517825 -3.2682238 1.3868576 3.178732 7.397718 -0.8955169 -0.89024204 -1.4073398 -2.7502296 2.9964666 -1.0323763 -0.065666206 -0.19955343 -2.8323922 -5.3820467 2.900217 2.9545262 1.6134713 -6.146686 -4.027199 3.1542032 -1.8637518 0.8528322 -1.0938162 0.0042144023 3.652741 -5.6177564 -2.5659807 -6.2675805 0.7877759 4.926216 -4.2481117 5.491871 2.1547847 2.222363 6.4565744 1.8691484 -1.0701689 -6.408737 -0.75117373 4.3878713 -6.173711 7.2442966 11.324124 0.92543936 1.0938286 10.187595 0.3350016 -4.7821856 5.0117435 5.503274 -2.016881 -3.2684267 -1.4960918 9.831768 -0.0283497 -1.6594434 -2.2247338 2.89853 5.4012165 11.965637 -9.403483 -3.0893097 6.2074666 -8.843533 1.3371828 6.933578 -2.3091125 -5.8210287 1.6751392 -1.9439586 1.9632946 7.240939 4.7227 5.1689897 -4.2174687 -6.8055944 -0.7231846 -2.438023 -5.778676 5.621889 -5.6407213 13.297239 3.9398584 -2.7968307 -2.3818119 -2.8954327 3.6498694 4.234284 0.18517883 1.2336197 -4.2323456 11.3578205 4.432164 -10.44679 -10.157026 7.4613566 -2.6117225 -7.497388 -1.0402012 7.266548 3.9128869 -4.337256 -1.1816225 3.9273221 4.890411 10.760219 4.977814 1.5734155 -3.7075694 -7.2304626 2.3872318 3.2777715 2.4197633 2.1976998 -2.8421288 -5.2399144 -8.965039 1.3450924 3.4864857 0.6771159 -2.5317419 3.4708858 2.0801914 6.8488936 4.2180514 -0.5685176 4.602421 2.0570223 -1.7596564 3.8262331 3.1959727 -6.054775 0.8801121 4.136558 -1.5516602 0.100773886 -3.3277967 -5.591627 2.117928 -11.726954 2.3632493 -0.99389094 -2.5652587 -6.8743005 3.1840875 -0.38895267 5.392203 -5.3527465 -2.7985544 -0.27737302 3.960934 3.1322308 -0.5789616 1.0584755 -1.0344783 2.8989077 -1.368288 -1.0459058 0.22749709 0.44903722 -4.698669 1.5399084 -1.5238776 -2.5991871 4.824277 5.9082994 3.6576421 -1.6101761 4.772997 -3.2846406 3.0791972 6.14259 -7.207724 0.9486537 -3.0607276 1.1528792 -6.2997317 -3.1016388 -0.0083597 0.024133444 -0.21284048 2.2655585 4.737439 4.704859 -0.07946561 -4.2830925 -0.03400509 2.6110623 5.9813266 7.050497 -1.9145335 0.65382415 3.0449352 -0.4320228 -0.4100275 -5.9026613 -6.630599 -2.1168582 2.5564022 7.34492 -2.8992927 3.8367712 0.37525433 3.8954062 -1.6395702 7.53708 -2.0711563 5.1857615 -2.4859474 0.116001844 -6.3419256 3.4779184 0.84307075 3.9858308 4.8080177	Tyr-Arg is a dipeptide composed of L-tyrosine and L-arginine joined by a peptide linkage. It is a conjugate base of a L-tyrosiniumyl-L-arginine(1+).
6413514	-7.542433 2.382497 -14.468089 1.4675055 -4.608879 -10.62323 -7.9075904 5.9017973 -5.3493156 3.748294 2.170517 -18.116962 0.49518093 23.7171 10.231365 6.47877 14.3899555 2.782252 -25.370169 6.4472327 -16.66766 -5.861321 0.34240705 -12.693055 0.7480408 2.355925 -10.780159 21.876438 -3.2333212 -2.1785688 -3.1660903 -3.1723318 17.09424 9.5735655 3.8137872 5.74754 -5.0113397 1.9590394 1.1277814 -3.982337 -2.3845966 -5.4789524 -7.699671 -13.644966 5.318683 -6.321523 17.804647 -11.249713 1.7438964 9.002686 8.887794 -5.6680603 12.649207 16.202559 -0.29800287 5.118003 -17.904766 -6.417063 -8.277138 -3.3248143 -3.5444791 -0.42984468 -4.2210364 -2.5723448 2.0621781 -0.51288867 4.666729 2.7693024 -6.4380136 11.705785 10.220731 0.6654823 -0.6292257 -2.6995099 -0.6273478 -12.551455 -7.0446 13.677669 32.349613 9.222971 4.181409 -13.600989 -1.8999313 5.000041 2.2176702 -9.522079 3.623452 -5.733825 26.0724 -11.685279 2.1341558 -12.132637 -4.64561 -6.2936363 -3.0570536 12.5877075 -2.9350314 -5.215877 -4.6765127 2.5202508 3.27297 -17.908289 -22.496788 -8.562829 14.840381 2.830652 -0.23328173 -3.493691 3.8067245 7.8063054 -12.563827 -2.4143522 -5.341007 -1.9025253 17.957249 -7.9725614 1.3440025 -6.7198386 15.296561 16.221033 6.1473694 -4.338579 -17.819952 -7.755319 19.530119 -16.942497 17.11257 11.819008 -9.089104 15.550914 6.9880686 -7.7257175 -25.00549 1.6921873 24.667223 12.355546 6.1973743 -10.754458 7.8622155 16.215105 -11.223536 -6.5916705 0.0011482742 16.990532 16.921925 -4.966446 -6.562859 10.182177 -17.927197 -1.1505212 8.715962 -10.571228 -36.315697 -0.17220873 -3.3616047 -3.0428143 16.802193 -2.4651089 -6.9857025 -6.271699 -0.20075674 0.87300295 -15.330593 -5.802613 12.323717 -9.358152 17.033045 6.7271066 -0.1836937 -12.6785145 -5.6009545 3.8452995 18.729708 -16.894379 10.933786 -6.9659233 2.5591662 4.9772186 -6.1621823 11.061552 8.938184 0.5305355 -11.221533 -12.968611 14.499938 -7.927237 -14.514521 6.5554543 2.7261038 3.3384323 15.655555 -2.817088 5.738072 1.7989018 -22.449228 1.7556826 8.677336 -10.220886 -3.2559357 -4.267475 6.7748485 -22.908686 15.764942 4.6454268 4.050544 0.26793742 -6.765888 -10.877984 4.7930174 6.02872 -10.421285 21.047602 4.6284113 0.7900017 18.690294 -0.18315405 1.2382404 1.1835613 -5.9547124 -4.8243337 14.374476 -23.640081 -8.253932 -2.2698612 -13.279284 -5.195629 15.486637 -21.133253 7.3275757 -14.267897 8.680116 10.2768545 16.46899 0.6810621 -3.4222817 -2.4546876 -6.194168 4.390262 3.9527988 -4.637307 6.199037 -29.53601 -13.391728 7.451519 -1.0170823 -4.935818 13.782645 2.9319832 -6.238521 8.287178 8.15549 18.234835 15.946042 8.493126 -12.568458 3.4187648 12.41097 -22.204449 6.858089 -13.873372 -4.255334 -7.713723 -11.817182 1.8872664 -30.278915 -0.8321686 -4.0813475 4.1843886 6.6883903 10.280521 8.550086 -11.632184 0.59705424 32.53995 24.045454 -14.414207 8.700612 13.439206 -6.758498 -9.960812 -31.427914 -20.774567 -23.010378 9.012692 12.831556 -20.97498 -1.1588761 -5.3678727 16.1268 2.5134146 -1.0559549 -1.8878027 21.538574 -13.07425 9.254208 -10.3919735 10.806623 1.138779 9.352587 2.5124462	(E,E)-bastadin 19 is a macrocyclic lactam with oximo amide groups having a -E,E configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is an organobromine compound, a polyphenol, a lactam, a macrocycle, a ketoxime and a cyclic ether.
6426901	0.26767585 1.2562094 0.8064373 -4.0148473 1.0439355 -6.024105 -1.7035763 0.41421232 -2.8985376 1.3986686 4.765879 -5.8837886 0.8871814 2.7213085 -0.53200126 -2.4927363 -2.342963 -0.92387253 -7.8666673 2.303035 -3.8890626 -5.270296 -0.4094422 -3.5821452 -3.0963233 1.7946545 0.24585229 7.1941414 -1.6510754 -6.034973 -0.11327178 -5.666623 -3.0214689 2.784624 4.314019 3.2844903 -2.1983662 7.015363 1.0414232 5.0768075 -2.8585825 -1.6239738 -1.9752653 -1.4922771 -6.5771294 -0.18355209 1.7507123 -0.533979 0.6220968 2.6276658 5.2704268 -0.38515797 3.5665858 0.21032023 4.407246 -2.2234678 2.3101943 -0.093861654 -1.9752095 -2.5344064 -0.43044966 -5.409508 2.820366 5.465999 -1.2358475 2.9694939 2.9541461 0.6666766 2.2256777 -1.9238486 -0.88492453 3.397938 -5.2064066 1.0640244 -1.5705159 0.57449603 -5.3429832 1.9576169 0.42512113 4.9293375 -2.7500122 0.3049667 -2.006056 3.6967351 2.1486623 -2.995062 1.4601067 1.9202813 5.156829 0.12674947 -2.3540072 1.1463699 1.0931134 0.35613784 -2.2181237 3.3420165 2.2804632 1.72028 -0.026109695 0.579628 2.053763 -0.7306024 -0.8404862 -1.2678661 -5.622555 -0.36520946 -1.8535991 -3.5147743 0.35557547 5.460077 -3.9619722 -2.5126917 -6.598595 -0.46876633 2.7240033 3.9879255 1.0456038 3.514802 2.082698 2.2958958 5.044039 -0.990827 -2.1582897 -0.17896403 0.6249595 -9.723739 8.230929 8.368435 -0.070836335 2.4666483 6.080487 -2.2783387 -4.8645425 2.7829132 2.5014734 1.4095638 0.6741545 0.5088303 8.631234 0.6662402 -3.730084 0.80999815 -1.1936334 1.9770025 6.5816374 -6.950099 0.8328441 3.4068577 -2.4755652 0.25228924 0.24326617 -0.5593623 -9.183544 1.5603855 -0.850357 1.0079209 1.8754406 3.895789 7.0248227 -1.4852495 -4.6283727 4.110984 -1.4173276 -5.7812266 1.8288019 -3.7550316 3.6750748 5.926001 -2.434212 3.214354 2.6299622 7.06833 0.5762023 5.0461555 -0.75321794 -0.65476274 8.989922 4.35012 -4.8519087 -7.772835 3.4623756 1.1150033 -3.8125367 -2.7374 3.6305768 0.65666837 -7.1606936 3.5586848 1.4026719 4.683508 6.575151 8.830658 0.3284486 -2.5050056 -0.19303235 -1.4612359 2.406041 3.5594647 1.3569914 0.36519367 -3.0265048 -0.9158601 1.7301466 2.1532736 1.4450336 0.03277205 2.7910898 -0.07688598 3.685793 3.110974 -1.5739735 -1.5006487 -0.3813567 -1.2831161 -0.9329607 2.278866 -2.1843588 0.0542019 4.0393643 -0.17223823 -0.84674543 3.1877773 -3.149379 1.5753099 -7.6387305 -0.87789065 -2.8602207 2.0050104 -2.075754 2.1813369 4.989 3.7413754 -3.1401336 -4.806893 5.423964 1.3508765 5.0152545 -1.2900218 -3.3888724 -0.41604096 -0.79858756 2.5115373 2.22482 -1.6396036 2.007631 -1.1339235 -1.6183894 0.8126046 -2.9186275 -0.40333167 2.217465 3.9785185 -0.55813545 0.49919677 -0.36187798 0.088905156 2.8904674 -0.3933306 -0.51636773 -0.98739547 3.355864 -3.1097286 -0.19129974 -2.7126756 4.6693316 3.144149 0.8388426 -1.4171715 4.024661 -1.0549517 -1.7901677 -1.8556012 3.9046955 4.2424827 3.9931867 0.76226866 0.9866499 -0.9443817 0.17300522 -4.4599204 -3.1463485 0.23205933 -1.14519 2.336865 3.5218077 2.1180036 3.0646262 -2.491945 0.98201877 -1.4568155 7.7178884 3.3847206 3.50479 -5.0202384 0.1965728 -8.184733 -2.7741458 3.125732 2.1659834 3.424902	2-methylbutyrylcarnitine is a C5-acylcarnitine having 2-methylbutyryl as the acyl substituent. It has a role as a human metabolite. It derives from a 2-methylbutyric acid.
108069	-1.7757478 7.2112293 -0.70930064 -13.225182 0.0040251166 -14.334017 1.5164261 8.664259 -6.9908495 2.9442306 5.432258 -12.154433 3.0900729 -8.408285 -2.7652473 -9.4550705 -1.1300253 -1.296476 -14.322871 10.075626 -12.180993 -12.328532 -7.9426374 -14.908166 -4.3528833 8.258045 9.082696 5.4152193 -8.39912 -14.871368 -3.2496414 -6.3020883 3.8226528 14.638212 4.948743 10.3347225 -2.8368497 12.109178 3.6169312 17.64137 -6.1085877 -1.5033047 -1.0282269 1.1888208 -18.363035 1.5439737 0.08630665 3.5616262 -7.956874 9.870016 10.434314 4.875807 2.5965292 9.976044 10.430186 -1.0001711 6.636369 2.3372462 0.35397083 -5.920485 -1.154254 -9.252842 12.052058 11.11026 -10.931694 7.9385786 7.100786 4.301195 -0.56835926 3.1124501 4.873894 10.375687 -12.109434 1.1247106 -7.665059 -1.4002653 -8.046 -2.123896 -0.2152646 9.102762 -14.599905 -9.143179 -4.158798 10.180973 8.741318 -7.3283706 -2.9476452 9.173985 7.2510643 0.30335224 -2.0140383 3.1024215 -0.11697449 11.279901 -1.0585642 1.0549216 3.3098676 -5.4939156 -6.666194 2.786463 5.7065964 6.034962 -7.6215496 -6.9630938 -2.1953907 -4.933462 -5.671216 0.77025205 -2.359493 9.966811 -8.96439 -5.5363817 -10.8101425 2.037373 -1.6402144 -3.5141597 3.4264686 7.5124297 3.0327296 11.15231 4.0502095 -0.93273324 -8.532974 -2.8798568 5.081324 -9.935168 16.348333 14.762372 -3.6929538 4.3603387 16.373457 2.1500707 -8.014772 10.884459 11.566972 -4.185721 -4.67511 -0.4203204 24.173874 0.27348447 -0.94807935 -2.1910338 5.3978143 13.181146 17.418564 -18.434982 -5.469805 10.883322 -10.392349 2.2452807 5.401567 -2.258369 -8.673791 4.555419 -1.7154124 1.521893 13.434967 9.233937 12.192502 -6.1142044 -18.67666 1.5261093 -6.0654373 -9.684012 3.386796 -14.228001 19.496689 8.42023 -9.265468 1.2274088 -4.6183343 5.688145 5.0467663 1.8487318 -0.27261525 -4.2901506 23.282303 13.540709 -15.377634 -18.329891 11.39636 -5.1948075 -10.491828 6.387436 11.790394 9.770333 -7.310276 -0.91122985 6.919443 8.9355135 14.1723385 12.5924835 4.2510047 -9.48411 -6.4723034 2.8970585 5.9144526 6.523191 5.2212954 -5.8883605 -12.192962 -5.959857 4.453467 9.094728 -3.4328551 -5.1160536 8.138041 4.445506 8.590037 6.736188 2.4998205 4.0920057 2.1159918 -3.4621387 9.185944 4.8007736 -15.573548 -2.0772338 9.449268 2.0200338 -0.75804216 10.095317 -9.229927 8.5501585 -18.299322 2.3654358 -5.5477996 6.622465 -12.365606 8.13852 0.34994727 5.5122156 -14.320121 -8.3956785 4.1972456 5.0746274 9.104423 -0.33199972 -2.9764538 -0.27786952 7.0336266 0.49429747 -1.921579 -1.8147515 2.7270856 -8.945664 0.15258215 -4.732945 -9.761472 4.2400136 15.782699 5.363326 -2.1406372 5.958691 -6.2075906 -0.09966936 16.08761 -8.270149 2.173354 -2.9597387 2.9399757 -13.871665 -3.1520712 -1.2059419 3.6605852 1.1968192 10.663171 5.4508066 13.497594 -8.122992 -6.2024317 2.5782697 10.094528 10.669956 12.6091175 -1.617416 -4.481642 -0.29776722 -4.6651783 -4.3195677 -10.59732 1.0944189 1.8507395 2.4950442 12.668318 -1.125562 1.1291164 3.0796738 9.507162 -2.8894994 22.262308 -5.623761 9.880357 -4.957846 -2.4616694 -12.923568 3.9178524 1.7793496 12.54853 5.286364	Selenodiglutathione is a thioselenide in which a selenium atom is attached to the sulfur atoms of two molecules of glutathione. It is an initial metabolite of selenite, SeO3(2-). It has a role as a metabolite and an Escherichia coli metabolite. It is a thioselenide and a glutathione derivative. It derives from a glutathioselenol. It is a conjugate acid of a selenodiglutathione(2-).
91666434	7.350917 14.949216 5.458537 -15.238028 4.606166 -12.168734 -7.4103727 12.882206 -11.617195 10.064623 16.903416 -15.7818775 5.836965 -6.5347247 -2.2659159 -10.205021 2.025618 13.005074 -23.154911 1.647197 -11.557968 -8.452473 -0.2012136 -27.095161 -8.323482 14.838046 2.3967316 20.70992 -14.3976 -14.742099 0.9769087 -11.352423 -4.177038 13.778018 18.854988 13.291229 -7.5440207 30.487175 -3.5423498 14.726302 -5.5390787 -17.429045 -3.2068064 -8.653792 -23.86462 0.8885465 -3.0982444 6.8694105 -3.0128782 13.268216 18.831333 8.702168 13.820421 13.090099 11.862567 -16.272661 2.9549243 -3.133637 -1.2669744 -8.972747 -2.9475403 -22.609287 4.244102 28.38804 10.689712 2.158335 1.3162682 -4.361394 11.692578 -4.842139 1.0224354 -1.4980904 -14.009904 12.856982 -4.7219167 2.767121 -6.7422166 14.749303 4.739304 5.056122 -14.486766 -4.4925194 0.25338435 15.989053 4.44011 -0.7414625 7.145112 7.920076 27.744522 -15.730194 4.960691 12.971831 14.446943 -1.4297025 -1.1918654 -2.3493783 7.6436996 -2.794213 13.227456 14.136518 12.994063 10.730908 -11.937528 -2.0409126 -20.4035 9.945023 4.20131 -0.6061941 7.6152864 23.047915 -12.130006 8.153503 -20.730778 -3.63349 3.3573642 1.4415516 -7.260092 9.138025 13.099037 19.489155 27.10876 5.693817 -13.295972 -1.5081323 12.032671 -35.832077 20.582006 25.946941 1.6692988 20.123695 26.101294 -14.536837 -11.333655 12.749643 19.25381 -5.8259063 9.586011 6.5085177 31.475338 4.6160684 -12.462902 1.1566622 -0.08923459 11.516705 25.42903 -35.26112 -9.415871 26.665363 -20.550213 3.751466 7.4973354 0.5720804 -17.564953 5.8794727 -11.524986 8.194366 14.358951 25.324434 35.13029 -5.7145214 -26.117683 5.167981 -14.904887 -15.707809 18.896854 -0.62555593 15.518302 21.486904 -14.772937 15.501499 10.458286 20.244915 -1.9471942 3.4001071 -5.487837 -2.1564927 32.516903 12.124244 -24.116016 -25.772266 3.3574977 3.3211746 -10.961737 3.7490819 17.277954 10.369411 -4.0584474 1.118309 10.533149 17.428423 5.6116476 30.070477 -3.0417798 -2.308725 -0.81703436 3.850215 6.6028614 14.215189 9.013887 3.834783 -16.201267 -2.8006494 9.240597 9.9876995 4.5401697 -13.643112 2.1976852 0.15587384 1.7977959 4.787286 -10.108703 -1.4331497 11.878013 -20.21881 1.7476737 -1.0499291 -13.129912 -5.172042 21.672583 -6.253752 -8.518298 15.543109 -14.094085 11.760223 -39.742764 5.383868 -12.900032 1.9204588 -13.15609 13.199952 3.552822 6.406677 -12.665914 -13.614945 3.195772 2.8723638 27.682604 -1.5282608 -11.772188 -1.0647869 -0.3978701 -3.5675857 7.6912017 -6.839656 7.5282116 5.649929 4.1592155 -5.2807107 -7.8392754 18.785677 15.833033 -1.2979904 -1.5909379 1.7342077 3.8106859 -6.4389286 15.412035 -17.099783 -14.773615 -10.221981 6.080732 -13.751615 -2.9865592 -10.692838 14.828343 -0.6668849 3.6118782 -11.411038 17.631056 -9.083337 -11.19061 -6.2724504 6.513916 3.470604 4.8046184 26.241924 -9.320723 -11.756147 15.956931 -7.773946 -10.2533 -0.36242646 -8.947971 -3.7045784 19.949402 9.374801 5.324685 -6.9281034 14.778284 10.386213 19.580294 3.6501656 14.355107 -1.8634917 10.411507 -15.061993 9.247314 1.1708368 8.608654 12.020918	N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as capryloyl (octanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid, a linoleic acid and an octanoic acid. It is a conjugate acid of a N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).
70697738	5.2559056 5.2510247 0.47665352 -3.3637352 -9.164039 -7.4299693 -2.5828528 -0.4982335 4.383975 12.298597 8.254322 -8.081109 -4.642092 13.34689 3.3991091 1.9724717 18.668879 -5.5320306 -17.11835 5.010324 -7.0243063 -18.331137 -8.016798 -3.2375398 -12.773613 3.1122131 2.837577 19.72142 0.039892286 -7.0891595 2.6647403 0.9640208 -1.6540865 8.765337 14.878671 0.8279518 -0.88628393 6.1087174 -7.559397 1.2183985 -8.818403 3.453915 13.426626 -5.146368 -4.5658345 -0.7980454 1.8268046 0.6179904 -2.0080006 9.406179 7.8749123 -6.563651 8.794638 0.63728535 6.88186 12.352771 9.126961e-07 11.736761 -1.7582594 -3.2680986 9.55418 -11.357138 0.5595888 18.87913 -4.540891 -5.64283 6.6637197 4.584493 2.9334025 -6.5772977 -6.734613 5.314204 -13.267131 1.5153694 5.3732157 -4.1006155 -4.3658905 11.034376 5.8884606 4.5560923 -6.401553 -1.4086127 -1.0036259 8.545841 4.2047386 -7.7738805 7.661834 -3.278703 13.59615 -1.4827178 4.595171 -3.3059402 -2.5828784 2.7033927 -1.0199006 7.6678524 2.667338 5.791641 -5.510155 -4.339335 6.324958 -8.629496 -8.522844 -1.1926637 8.428533 6.1240478 -11.681635 -3.140128 -2.0422935 11.791768 -11.439015 2.5554252 2.4648786 -2.4014707 8.766709 -8.798545 -2.2064462 0.6608525 8.925562 10.730146 4.4794226 5.46383 -6.3237667 -3.2175026 8.635398 -15.821018 11.269608 6.978005 -7.821232 10.603248 2.5576198 1.9892082 -15.245884 5.85105 13.875697 4.1813 3.146261 3.0196788 15.746182 8.20851 -11.66696 -1.5053601 0.9253892 7.434098 7.867989 -14.215895 -9.188444 8.070149 -9.5023775 0.84202236 -4.726257 -2.3383753 -12.973216 6.7894583 7.1265507 -0.25661367 8.315733 9.5550585 13.087158 -5.951831 -8.736156 3.8161273 -7.1036563 -6.6993804 -14.566248 2.0098276 17.237526 6.125052 -10.076158 -4.317115 2.9845665 12.638156 1.7046067 0.976211 -4.226342 -5.1768494 6.3559113 13.78536 -4.70321 -0.072002664 -3.3177536 2.6111453 -11.088514 1.1543992 7.50533 -0.5663247 -7.197896 0.20944516 5.119007 3.1584284 9.68532 9.0355425 5.066346 -8.370016 8.492162 5.543056 8.776824 -1.1654078 2.3953695 4.715884 3.9026601 3.9840856 7.4823256 9.969083 4.137095 3.0047495 5.4548583 -1.7035786 5.409667 6.9774594 5.113229 0.2540766 -9.601104 -7.563316 1.4122057 4.8594465 -1.3272673 -2.1434681 5.0702806 1.2415562 4.790698 -4.2917914 -4.459498 3.5455184 -5.897503 -10.534163 -6.3794494 6.301151 1.5177739 8.735538 1.9082987 3.4101574 3.6408665 -2.7302399 2.5552835 2.6589468 7.1037035 -0.5949991 -7.0285053 -13.472449 -5.3583994 3.899691 -3.5726702 1.3231349 -1.3159302 0.0899256 -3.8515296 4.599033 -5.563613 -5.2118287 3.3252587 4.4325337 -4.640264 4.877439 0.715514 8.776702 5.6828237 -6.897834 0.7980568 4.2570205 -8.830081 1.218317 -4.8866534 -1.819299 -3.157492 -4.011763 6.3676653 -1.0358684 9.095985 -4.7269306 0.25092834 -1.959306 -4.8471613 7.627307 12.336167 1.7305186 -5.1147876 0.5935212 -2.199044 -5.3005147 -12.901903 -2.702234 -2.406731 0.8762056 1.9256155 -8.884408 -14.697687 -1.7018046 13.699348 6.2934804 7.7410827 -4.2831135 20.321712 0.95092124 -7.0362926 -19.294252 2.0403283 -0.024920478 5.8949423 6.9157953	20(R),22(xi),24(S)-dammar-25(26)-ene-3beta,6alpha,12beta,20,22,24-hexanol is a tetracyclic triterpenoid that is dammarane with an exocyclic double bond at C-25 and substituent hydroxy groups at positions 3, 6, 12, 20, 22 and 24 (the 3beta,6alpha,12beta,24S stereoisomer). It is isolated from the leaves of Panax ginseng and exhibits cytotoxicity in the human hepatoma cell line, HepG2. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, a hexol and a tertiary alcohol. It derives from a hydride of a dammarane.
54027404	-1.1597837 3.5719857 0.20231874 -4.8267846 -2.2347126 -6.3428164 0.009364642 1.3436722 -1.7785926 -0.058524996 3.123814 -5.321453 -0.5917517 -1.6210723 -1.5938258 -1.7137914 -1.3188802 -1.4046544 -6.9252763 3.6297631 -4.994193 -4.52154 -1.9772762 -3.7605135 -2.6455913 0.95020604 2.0927045 1.0852362 -1.7385167 -3.710685 1.5827684 -2.4047458 0.2637408 4.169496 3.0665922 3.8369184 -1.6850269 2.684646 0.21511894 5.007416 -1.7059792 0.31942898 -2.2654052 -1.1570144 -4.5191813 0.40971828 0.28502437 2.227791 -2.250051 4.710553 3.8226495 1.7705342 -0.25983566 2.3700857 2.8218002 0.44136113 3.0548165 2.2097676 -0.2556866 -2.5972137 -0.59429276 -3.8550828 4.9600215 4.052959 -4.1496463 2.543072 4.3924537 2.5000126 -1.1234525 1.2459766 0.30686828 4.2347083 -4.0206103 -1.3046024 -2.3800066 -0.45742592 -3.09421 0.6657374 0.38431314 4.420303 -4.9988885 -2.3685236 -1.43963 3.630701 3.396694 -2.8375058 0.49045682 3.1928957 4.7183113 0.14545953 -1.1023679 -1.4483246 -1.5102454 2.9512148 -0.27965373 2.6381698 0.68243843 0.6216445 -3.1176836 1.0170085 2.6938798 0.51827466 -2.5156677 -2.7482045 0.5137478 -2.9015715 -3.0055723 2.0002828 -1.0595003 1.7086706 -2.4368145 -3.8117256 -3.4266613 0.1274581 1.8988277 -1.5501716 0.14212799 3.770924 1.9947125 3.4989767 0.8030663 0.45940733 -4.4288425 -0.4581601 1.9891304 -3.3128567 5.9755363 5.885731 -1.6618575 0.2111486 4.9796324 1.8738616 -3.9059608 3.2990358 5.445572 -0.98369837 -1.679956 0.009143853 8.501986 -0.13157824 -1.5058534 -1.2257658 0.72443306 3.426438 6.5544024 -6.787302 -1.9743634 3.5984726 -2.9341166 0.13734466 1.3663934 -0.44283187 -4.4958315 2.436664 0.5090365 0.5898923 4.782649 2.8741531 4.1396127 -2.5419767 -4.198042 -0.16695958 -1.5257541 -3.2556477 1.2637155 -3.8343782 8.090758 1.7397425 -1.9370444 0.7256976 -1.3626347 3.9181552 2.052269 -0.063838884 -1.7429887 -1.2752182 8.046388 6.350619 -5.4474015 -6.7856865 1.8086667 -1.8508941 -4.38758 2.280588 3.8594623 1.9697039 -0.62283576 0.27537552 2.995175 2.7697961 4.2153234 3.8006144 1.9757464 -3.3279037 -0.45362246 0.88273966 2.7131767 1.8399858 0.9404703 -1.5400547 -2.0027432 -0.6368811 1.5128646 2.8254745 0.13544324 -0.9304575 2.8755898 1.1188594 2.7203345 2.419063 2.7736764 0.06441593 -0.26059863 0.7463392 1.2150577 3.0363495 -3.8240426 0.46617907 3.3721595 -0.034650117 -0.6110104 1.456111 -1.9812604 3.0812113 -5.630747 -0.17098802 -2.742395 2.2131689 -4.0761414 3.2970893 0.5362234 3.0254605 -4.0562644 -1.5836829 2.2074606 0.58700913 1.8945249 0.112836264 -2.0938947 -0.887011 0.8159659 0.39012408 0.29105264 -0.5440662 2.5098445 -2.0736172 -1.8826519 -1.341199 -2.9068577 1.0382612 4.593135 1.8755915 -1.0254558 2.4566612 -1.1532948 -0.3057208 3.5324066 -2.5654817 1.4551153 1.245712 -0.18212706 -3.9025705 -0.4656371 0.8837445 1.1081908 0.79479766 3.4244673 2.1828396 4.1617203 -3.0863776 -0.5044294 0.18651001 0.07523227 1.3320491 5.2325225 0.62699 -0.7412213 -0.6702311 -1.3434622 -0.731699 -2.8522673 0.51715577 0.5504365 2.1885858 4.970872 -1.475744 -0.15446047 1.808187 3.0019116 -0.85894483 6.290443 -2.434459 4.2336907 -3.839366 -1.8768888 -5.7429156 -1.2459219 -0.25423363 3.196563 1.8372041	Ser-Thr is a dipeptide obtained by formal condensation of the carboxy group of L-serine with the amino group of L-threonine. It derives from a L-serine and a L-threonine.
5371002	1.9261187 2.2871196 -1.7633511 -2.3902347 -3.046709 -2.0301864 -3.6957529 0.91106766 0.3014 4.8284173 5.0671387 -2.555123 0.880297 6.6260476 3.1046913 -1.1296759 6.68229 -1.6352718 -6.603775 2.498465 -0.90441453 -7.5240173 -3.1787596 -1.6016642 -4.176072 1.0874356 1.8688647 8.516879 -0.7953737 -5.626862 0.17945786 -0.27858883 -1.4399519 4.284263 6.806325 1.6972327 0.52726597 2.4837534 -2.5784054 -0.602064 -0.54194856 3.2620213 6.029067 -2.9354107 -1.998391 -1.779378 0.29426605 -0.53208894 0.88125366 3.0419278 4.7680774 -3.0575705 3.4303858 0.52498204 1.8742547 2.580251 -1.0742954 1.7841988 -0.09091281 -1.0742662 3.5947294 -1.6229316 -1.0534252 6.393168 -2.8917189 -0.717561 1.884856 3.0410254 1.5608823 -2.7473142 0.057686806 1.9197377 -6.2047267 -0.9305561 0.4996064 -2.137685 -2.9545648 3.5624352 3.002888 2.8666737 -2.9557793 -0.13556997 1.1847557 4.9033794 1.6427922 -2.5923595 -0.031859905 -4.1571064 5.644144 -2.3159504 -0.47685906 0.58674717 1.281211 1.8941196 -0.90751106 2.1273532 1.229807 1.5059108 -2.255708 -1.8511636 2.3261077 -5.994146 -2.6046255 -0.07879382 1.8401312 2.884288 -2.5962186 -4.244807 0.007785842 3.304279 -4.1819177 1.6942694 -3.226371 -2.763254 2.2064104 -3.1191556 -0.21189001 1.2797768 2.2990706 4.6364546 2.7439902 0.8980846 2.1333003 -0.18673342 4.3202634 -8.285932 6.2746267 1.4241436 -2.4892457 5.1715975 2.5895653 0.15089124 -5.852724 2.4986062 4.82247 1.3479334 0.5265946 1.6474755 6.4362445 6.0508795 -1.2388713 -0.12358338 -1.665472 2.2112184 2.6899514 -7.550525 -3.4159822 3.2681797 -4.617081 -0.91523325 -3.000405 -2.2495 -5.4985294 2.4270453 2.3463807 -2.380382 1.3429372 3.7754548 4.5089583 -4.3808656 -3.7885933 2.474023 -0.5869627 -2.8576546 -1.9929441 0.77463055 3.4640582 4.4300923 -5.249065 -1.5076053 1.3565304 5.9453616 -0.21641661 2.758583 -1.9616219 -2.3126261 0.79408234 4.1822276 -0.3388195 -0.20037678 -0.5849998 1.6404952 -4.5534525 -0.9194797 1.2537544 -0.81505 -6.330002 1.7719188 0.49185047 0.9678974 3.7699354 3.3784864 1.6583351 -2.2542167 3.2810206 -0.11263642 3.8694296 -1.4904474 1.6909969 2.5107152 1.2713103 -0.23232998 1.660165 4.5800443 -1.2033616 0.12484943 2.0991833 -1.9419363 2.973495 1.2551342 0.07021169 1.6414553 -0.23014972 -3.840814 1.438049 0.3383059 0.42102322 -0.26241776 -0.10187505 -0.62379736 1.9935323 0.2716268 -2.9810069 0.58789897 -1.8396608 -1.460901 -1.2602277 1.3523169 0.14929709 2.540039 0.7775884 2.5823207 1.4500775 -4.1383514 0.85941863 0.41265985 1.202721 -2.204718 -2.6211746 -5.6994286 -1.7729325 1.5536922 -1.3408437 -0.3367247 -2.2397554 -0.19843635 -0.23326568 2.0582485 -2.4668658 -2.2773447 0.707317 1.8164808 -0.88358885 0.84984744 0.57912993 1.7383571 3.958751 -1.3970441 0.1715997 -1.2865115 -3.0398853 -0.16657004 -4.91785 -1.8121424 -3.1640058 0.5369691 3.0919375 0.2625623 1.4671688 -1.7028966 -0.13951953 -1.8284088 -0.4356308 3.7123203 -0.4313925 -1.9303936 -0.29665208 2.7980983 0.8989622 -1.3656409 -7.1483884 1.9322374 -0.50972044 1.2545528 -0.1069503 -1.3713882 -3.7235339 0.99772084 3.5469093 3.444869 1.8153982 -0.01548916 4.7299266 1.0064772 -2.6916873 -6.0396767 1.5362252 -0.20849949 -0.33549768 2.979123	Alpha-irone is a methyl ketone that is alpha-ionone in which a hydrogen at position 5 of the cyclohex-2-en-1-yl ring is substituted by a methyl group. It is a methyl ketone and an enone. It derives from an alpha-ionone.
8607	-1.5544175 4.8337483 -3.1607103 -0.054236487 -3.1247804 -1.628006 -2.704228 0.32126585 -2.3464801 0.64316887 5.374833 -2.6973674 1.2264618 3.365129 0.91265035 -0.79081714 3.046642 1.8689766 -7.75524 3.2979205 -4.953548 -1.0174235 -0.2514108 -3.0108042 -2.264986 -0.6699401 -2.2786276 5.5152 0.6617811 -4.3605347 -4.2195373 -0.77839196 4.4543214 4.705542 1.7124935 3.9472897 2.455182 -0.8044151 1.7343448 0.6470859 -1.9769154 -1.7631387 2.4508417 -4.1312823 -2.59921 -1.4609197 6.1154323 -5.220317 -2.5095208 -2.0772023 6.170394 0.96466726 3.6171494 2.9576466 0.58500504 3.7264538 -3.6308663 -4.27238 -4.0077147 -0.85551095 0.23512246 1.0148289 0.12661538 3.170017 -2.5336792 3.2945192 1.173241 2.016461 -1.9439282 3.8579636 0.5703393 4.2770295 -0.85514605 -0.87899673 -0.8019482 -1.015011 -0.91659135 4.2657633 5.699931 5.441513 1.078567 -2.2779188 2.4803386 1.5760717 -1.5837928 -1.8423856 1.5014334 -0.44676137 6.5725427 -2.2521043 -0.42954415 -4.940309 0.17799577 1.4520475 -2.8876736 3.0667996 0.08649872 -0.3748387 -3.166316 1.0947652 0.7628281 -1.0261607 -3.5004876 -0.84063387 2.3165998 -0.25479636 0.52296394 0.17735009 -0.40482134 4.811611 -1.7401809 -4.4990253 -2.5762815 -2.84227 0.70068014 0.14041638 0.7475194 0.019492388 1.1266884 2.4441547 0.025384158 -4.2899394 -5.0447555 -1.0290663 3.395201 -2.9265838 4.7320466 3.058844 1.0806385 2.2406504 4.082145 -2.8422475 -6.953016 3.4519093 6.2834 2.9045663 1.2587864 -2.3509037 0.5119805 2.614086 0.36930805 0.8731202 0.522062 3.1881928 6.749982 -3.9221976 -4.12445 4.185518 -2.6703959 -1.1316546 5.669899 -4.157809 -7.2376556 1.6348172 -0.44480485 -0.57951623 3.4444969 -0.71808106 -3.4719326 -3.7585456 1.50524 -0.010531735 -7.108448 0.051540285 0.9583229 -4.733928 10.595889 3.5631034 -3.7394853 -2.842253 -1.5279174 -0.9446552 5.0335927 -2.3421216 3.9778855 -4.858783 3.6947892 -2.6394777 -1.900217 2.7228873 4.157513 0.089280695 -3.0975862 -2.642765 1.6680043 1.4583334 -6.466364 4.668269 -0.88545275 -2.4144065 5.2844667 0.8695953 1.9930788 -2.5681071 -2.9758196 -0.8429088 3.5325823 -3.767046 -0.9767453 0.18582451 1.5403571 -7.3589344 2.3005347 1.7700506 2.0664074 2.490716 -0.20473473 -5.0337844 3.5893857 -0.31427953 -0.7559136 7.2124734 4.1724224 3.4645293 5.689572 1.0163784 -1.934472 3.0134015 -1.2413775 2.015559 4.0403523 -8.690281 -2.502061 -2.200507 -4.831028 -1.1724362 3.960728 -7.228266 2.8572974 -3.4005325 3.6445205 6.9195137 4.3469305 -0.03876546 -1.1843401 -0.2325854 -1.2089455 0.7755516 0.5949632 0.8183843 -0.6520563 -7.527497 -4.237666 2.0288215 -2.7688992 -2.7283492 4.9667225 -0.0035882443 -6.352142 -0.9647123 2.7653718 4.7848144 5.7636294 -0.9529277 -3.5542707 -0.8390913 2.7870848 -1.6020286 1.2438378 -3.8354661 -0.5050204 -0.49492002 -4.5906286 1.9110118 -3.2122774 -2.9647267 0.9513512 0.8777772 1.9351329 2.1154504 1.3909525 -2.0532475 2.0045962 6.2191257 8.65922 -3.9793556 1.7482013 3.3790064 -2.200405 -2.7133684 -6.523414 -5.7962227 -5.910911 5.1438184 2.3708365 -0.45294183 0.10022527 -0.5897477 1.9316394 1.0474916 1.0675846 1.8105786 3.4267669 -4.368918 4.71859 -0.7586851 2.080133 5.017821 1.166613 0.7187566	Folpet is a member of the class of phthalimides that is phthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethylthio group. An agricultural fungicide, it has been used to control mildew, leaf spot, and other diseases in crops sice the 1950s. It has a role as an antifungal agrochemical. It is an organochlorine compound, an organosulfur compound and a phthalimide fungicide. It derives from a phthalimide.
169947	7.2374783 21.322363 -5.728689 -24.175684 1.3159316 -32.613968 -19.69562 10.815933 -19.170904 12.909208 17.497408 -27.50451 -0.8461487 -5.767795 -3.2164228 -10.797088 9.5654125 0.41876823 -23.843401 17.009432 -20.592379 -6.094313 -17.839954 -24.0262 -8.568882 5.749312 10.542191 20.63245 -14.197257 -19.901505 0.035378754 -3.3593838 1.3825392 17.554148 11.268735 4.5915427 -1.3568007 10.331914 3.891337 19.010944 -16.958586 -0.7048861 4.115796 3.9686515 -25.896818 -4.3219438 3.3507001 -1.7438328 -10.892845 14.145592 16.782536 5.3714347 0.8675818 7.012876 8.746557 -1.6627473 3.3135028 0.8055541 -11.910197 -5.7973747 4.3402886 -10.281495 13.064157 14.324657 -13.93058 12.9937525 6.206285 8.552455 -2.0587695 6.5456395 3.3410456 17.081451 -22.663609 2.283298 -8.941249 -6.145419 -13.107977 6.506129 7.7336736 25.286596 -23.195282 -18.678383 -12.082486 24.42033 10.938727 -17.286917 6.2463512 6.040533 27.412573 -4.9836082 0.9068466 -2.4198496 -10.000432 15.489978 -6.6479826 4.9405518 -4.924248 -8.662106 -15.392305 5.460139 6.7610297 0.3196094 -21.745028 -11.442197 10.307141 -6.010643 -6.6556544 -7.6523557 -5.6176367 21.512321 -16.231207 -8.199209 -11.889201 7.5765395 18.836586 -18.950605 8.338189 12.780299 10.72469 19.937912 5.5382485 -2.4933043 -16.152336 0.07763089 16.8583 -24.349295 30.522192 30.066782 3.5676692 9.211013 29.150467 4.6101365 -22.918428 25.79713 20.650862 -6.348603 -3.3194442 -3.5426788 27.988787 4.9309697 -3.9462967 -8.770906 13.336071 18.49232 30.618835 -24.444202 -10.860239 24.423704 -23.413317 3.997867 15.562803 -3.3163884 -10.543849 1.7365129 -4.7854857 -0.6163427 20.095568 12.891767 20.63035 -12.364413 -29.973953 -4.0112224 -19.375154 -17.048925 4.390007 -22.860117 43.363773 12.657376 -14.130656 -5.9487796 -14.533549 6.434535 13.845485 2.1648986 2.9990077 -12.531701 25.81104 25.754847 -33.913162 -28.764593 21.83022 -1.9075601 -17.926138 6.1174774 19.316715 8.284258 -8.220921 -0.6722604 6.799441 17.384205 32.44588 13.892857 7.93674 -14.529003 -20.05528 6.233231 9.7122135 6.605041 7.3763113 -1.4574654 -5.8669653 -21.42002 5.159216 14.4936495 2.820106 -2.6604671 15.397029 11.179031 12.901172 20.816072 4.963081 5.8598623 2.4566977 -2.9917285 12.135549 11.946724 -18.1498 -6.8404474 5.2066083 -0.5870224 10.208349 -6.2086496 -13.8090105 0.16775668 -26.989382 2.3222058 -5.7262073 -3.7254674 -21.041067 13.450401 -4.5614038 3.8332262 -17.004435 -4.276928 6.3573136 14.79171 9.760071 0.9816454 0.8373204 -0.7540674 9.11102 -7.995346 -10.527276 -0.048778396 -3.9092748 -14.002259 3.2139115 -0.8676691 -14.163613 11.953306 26.2566 13.345998 2.47021 9.258422 -8.788215 11.357129 20.43364 -20.338726 4.650259 -10.2032175 -1.4752295 -16.173248 -9.54989 -0.4981328 -1.5667506 -3.8496897 2.2560716 14.061351 19.900116 -0.9740448 -11.747062 0.37545493 8.309441 16.922148 25.729303 -9.8709545 -4.34968 -0.021880373 -12.224061 -4.9119554 -19.601473 -11.733242 -6.934727 4.3077507 17.972212 -9.255395 5.543678 -2.652597 11.312634 -8.121474 23.388739 -7.9005504 20.892002 -6.388351 -2.5670376 -23.335775 6.8879733 -0.8929504 11.979151 14.340958	[Hyp(3)]-bradykinin is an oligopeptide that is an analogue of bradykinin in which the third amino acid, proline, is replaced with hydroxyproline. It has a role as a human urinary metabolite and a bradykinin receptor agonist. It is an oligopeptide and a peptide hormone. It derives from a bradykinin. It is a conjugate base of a [Hyp(3)]-bradykinin(2+).
11443	1.3776262 3.0332417 -5.7445297 -0.8305242 -0.3709264 -0.87943655 -7.324868 0.7080183 -3.4917548 5.090979 4.995192 -6.87368 3.4521575 4.1840553 1.8386462 -1.7777119 4.083041 0.07401192 -9.153611 2.2898169 0.6735914 0.6408196 -0.702416 -2.0677397 -0.1079451 -1.1816137 -1.3898376 3.6005597 -4.6764383 -6.9867363 -1.6753972 1.8139057 0.33016956 4.3920417 -0.6024209 1.3428154 -1.0863104 2.6936064 1.5007986 -0.60854065 -1.2181299 2.0558085 0.13665357 -1.3714627 -2.202375 -1.9762784 4.6340575 -4.2410483 -3.6349106 0.31242782 4.520266 -0.045947783 1.1352272 3.284269 0.1593087 -0.010962665 -3.6514978 -2.1096342 -2.1827989 -0.5336987 2.3390024 -1.4535562 -0.2686347 1.5964433 -1.6774826 1.9519875 0.7598279 0.94822353 -1.1527337 3.0842016 2.9663818 0.011785775 -3.0687845 0.74696755 -2.4726732 -1.434623 -3.0567389 0.14342964 6.5640554 7.0800548 1.6295855 -3.513918 -1.3953453 6.494023 -4.053996 -1.3307656 1.8516247 0.4490319 4.957715 -1.1238073 -0.8031813 -2.2039163 -3.1160457 1.5809882 0.42903417 1.5597416 3.3875134 -2.5416136 -2.342969 2.504347 -1.9706941 -1.080163 -4.069845 0.50173974 2.2192492 0.7321441 1.8498592 -4.8853583 0.23446798 2.8553324 -5.27278 2.1205788 -2.0595891 -2.18328 2.4916904 -0.47604343 1.7917284 -0.14331704 -0.91329646 3.3685086 1.6374867 -3.4363174 -1.2599437 -3.502815 5.0682282 -1.6586746 3.421061 3.4744015 2.3915935 4.251714 2.461303 -1.7934885 -1.882124 0.53949714 0.06614593 -2.7035046 -0.09296449 -3.3026137 0.9337136 2.722916 -1.5230811 -1.0882477 2.0858984 -0.40889454 6.2505803 -2.765373 -3.698442 2.855922 -5.244208 -1.168789 3.1681247 -3.7721274 -2.708196 -0.15624945 1.3683457 -0.1148752 -0.36773264 2.675702 -0.29222032 -0.37790155 -0.088279225 -0.6528833 -4.012053 1.0089924 3.9946487 -1.7580361 4.2180595 2.6578965 -1.3566115 -3.9090555 -0.17790163 0.32665074 4.068119 -1.6278455 2.1850362 -1.5300407 5.8383665 0.88481975 -4.1743703 -0.9759855 3.2024267 2.4752665 -0.5405843 -2.3947017 1.902545 2.8655014 -4.8199143 1.4932742 0.35041144 0.8310286 7.0679736 0.12249322 -0.29465428 -1.7951118 -4.539088 -0.74271053 0.13256302 -0.054236405 1.7797015 -2.6241992 -0.8576541 -6.4096136 0.77135307 1.076965 1.4142905 0.38324726 -0.019909121 -2.098195 5.781036 1.628067 -3.544033 7.2803826 2.3039503 1.7636032 3.0797746 2.1727662 -1.3955374 4.073359 0.75968623 -1.875637 -0.017002963 -6.11782 -2.546612 -2.656395 -4.2666254 1.2780795 5.4763784 -4.6252036 0.41111445 -1.044956 1.0165393 6.7969713 -0.22320463 -1.4582351 -1.9398782 3.1785562 -2.9393053 0.3719683 1.1227309 -2.0482373 2.6703699 -5.478989 -0.75540006 0.6616955 -3.626848 -2.5666857 5.2563453 -0.8350017 -1.2178955 4.479303 -1.1819971 3.6230893 3.474517 0.35005888 -2.2377033 2.1851227 1.6665761 -2.6422305 0.8541616 -4.560352 1.6054225 -1.2047606 -4.1398954 0.52970564 -3.915072 -1.4371719 -1.1096796 2.3622835 -0.6169721 1.8021878 -0.48156738 -0.8283814 0.5315894 7.657652 4.6014175 -5.251178 2.4761493 6.6820474 2.184593 -0.16974866 -5.145929 -6.8341527 -4.1372914 2.3623972 4.526726 -1.5609789 2.9404712 -0.2515944 1.8170482 1.2127546 1.404807 0.43759423 5.271063 -0.9949739 1.4374685 -2.3929355 0.7350702 3.699802 1.217424 2.155442	Toluene 2,4-diisocyanate is a toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring. It has a role as a hapten and an allergen.
54053901	4.916475 5.945025 -2.8896132 -0.95940584 -3.4558222 -6.562836 -5.5352087 -1.8760998 3.5884748 7.2440743 6.291105 -5.576374 -2.4684577 11.748974 2.8111942 1.2011662 11.403492 -2.2308815 -9.428774 6.541284 -5.5057764 -9.078772 -7.4382787 0.44395536 -8.105739 1.8831359 -0.6093973 13.160759 0.46805918 -4.9896927 0.46930975 2.301964 0.12743434 5.351181 9.456801 -0.15786904 -1.1269841 3.7424593 -3.9097888 -0.3631219 -5.43454 2.782313 9.5992365 -1.9057617 0.120099366 -3.4567761 3.2723126 -3.0261025 -2.4467013 4.8111596 5.3942723 -4.1176815 5.102595 -1.4193466 2.768999 7.4303913 0.18145747 5.3680243 -2.2209997 0.30640176 6.241819 -5.9379797 -3.942962 7.5441976 -3.368513 -2.7374597 2.1414237 6.292612 1.0796497 -3.7441437 -4.2964487 2.2581904 -4.560086 -0.17247869 5.388186 -6.0057197 -2.8066218 8.821287 4.280204 4.125795 -2.110439 -2.6733475 -1.3613094 7.2081714 1.7859516 -6.6035104 5.126684 -3.727716 10.95199 -5.1861987 4.5335126 -2.844442 -3.0948548 1.8204768 -3.0233965 4.8596287 -0.40326813 1.2594761 -3.7635684 -1.8470919 0.5133721 -9.637841 -9.186808 0.25852746 7.753319 3.981131 -5.947063 -7.272599 -5.490144 7.153019 -9.051412 2.7563963 6.7964196 -0.23527978 7.4772596 -5.3679075 -0.9912436 -1.6562278 5.359505 6.3296056 3.2951066 2.2289586 -4.3007927 -3.5193503 7.6957245 -9.575342 8.490908 4.011547 -5.3095975 8.957966 2.5611339 2.6586108 -7.612239 1.3706133 9.3002205 3.6325235 6.237102 3.361863 6.195688 7.8069625 -5.473881 0.7022576 0.63162047 3.9992845 0.72178423 -2.432283 -5.8669634 4.439934 -4.1458864 0.009972379 -1.7290349 -2.5805206 -5.9715605 2.0393815 3.7455275 -1.5436187 5.9446225 3.0670013 4.952516 -3.7552304 -5.449035 2.4080186 -6.886095 -3.0620465 -10.067018 -2.4016707 9.129991 0.81824535 -4.8006144 -3.3927507 -0.45561782 3.5481207 2.0349038 1.0885301 -2.043213 -3.0666997 -0.79847556 7.080003 -1.3811221 4.8895698 -2.5288787 5.5696774 -8.31521 -1.4874725 4.713799 -0.5086202 -2.7440486 0.53473 2.8295949 2.6242647 7.517207 5.2385983 5.299112 -5.577862 1.9363239 2.0814066 6.6395283 -0.33061934 1.1932706 2.7700453 3.9780338 -0.94598657 4.9787607 6.2356386 5.598577 6.1083307 2.6623392 -0.9065548 1.7602413 5.8863196 -0.15583397 0.57925427 -4.325951 -5.4089484 2.0475101 2.9569514 0.029865593 -3.2406526 -1.7383704 0.34356856 5.03793 -7.685834 -2.5733774 0.53060097 2.5631173 -7.3218746 -1.7661902 -0.09300471 0.73650134 3.2124097 -0.21743682 -0.25701374 5.39851 -0.92613876 0.5610214 3.1437564 3.4139214 0.9949393 -0.7332796 -7.3459487 -5.9295764 -2.5634584 -5.331897 2.643401 -4.9812584 -2.0571508 0.44028428 4.5386004 -1.0730579 -5.442277 1.8649292 1.1386317 -3.3005989 3.2891982 0.0682148 7.574876 5.162149 -2.5763655 1.4486256 2.1380172 -6.8717804 1.7032089 -3.931761 0.96444243 -5.568833 -5.196394 1.4236747 -2.495362 3.813704 -1.0158232 -1.1305625 -0.41666296 -4.2026777 6.5647793 7.547223 -0.7393195 -1.9074954 -1.5854576 -1.9018431 -6.601074 -8.729092 -4.343783 1.0855448 1.8802637 0.03639268 -7.085358 -10.968092 -1.4631366 8.503186 3.7306988 0.23456207 -2.359873 11.833188 1.2741328 -2.9692106 -9.077922 3.186836 -3.3995948 1.6508379 4.9202027	1beta-hydroxytestosterone is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 1beta-position. A metabolite of testosterone. It is an androstanoid, a 1-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a testosterone.
2832470	-4.284678 5.972452 -2.2861109 -5.2802467 2.422689 -9.959452 -8.071996 4.4456697 -8.498903 3.184187 6.287216 -7.675542 1.653655 7.350034 4.810306 -2.0575426 1.3870445 1.1747742 -10.753713 5.3845015 -7.6328673 -1.2622396 1.25448 -9.495547 1.1835014 -1.3084023 -1.8800905 9.852217 -1.8994468 -5.571557 -1.0584514 -3.5733132 3.3234706 3.1253462 -1.0448259 6.05063 2.5775223 3.2096188 -0.22807065 1.1974275 -3.8396304 3.3146179 0.8707089 -5.270301 -3.3112545 -5.38145 9.632808 -4.0683193 -2.1371856 5.14179 9.504832 0.99911654 4.2131586 3.3103542 -2.8123593 -3.4301395 -2.9886112 -6.5056562 -6.328388 0.021193743 -1.6854471 0.60009414 -0.4170944 0.59830177 -1.0687535 3.4953356 -0.3555651 -1.7990093 -1.4545386 4.3075604 -0.21246855 4.293374 -2.2814543 3.8794227 -3.5951831 -0.8933673 -5.460818 5.85794 7.145196 8.091053 1.3929135 -5.0021615 0.37971777 -0.20643839 -1.7057152 -4.574436 2.184988 -3.09791 9.789416 -0.5690084 -1.5997467 -8.968834 -0.22294722 2.4259133 2.1206827 2.5616808 -0.32341325 -1.6372238 -8.000712 -0.497274 -3.5021336 -2.928556 -6.534948 -5.1705923 3.5720427 1.4789592 -0.6562507 -6.7627177 1.7299602 3.8333163 -4.561717 -7.548091 -7.769031 -2.2095325 7.5823703 -4.295654 6.6436963 3.457415 0.9700251 5.542713 0.9043617 -2.3324885 -6.048167 -1.6488745 10.031415 -8.011135 6.0358 8.579983 -0.5643765 1.3942611 8.021604 0.31803924 -9.826083 3.106163 5.445791 3.4353347 -5.4645386 -7.330502 1.6810068 3.839774 -3.6711123 -0.8936298 -0.11297318 4.6005254 13.03832 -8.183728 -0.34793112 2.356042 -7.8753366 2.7116034 11.313803 -7.6770306 -15.035311 2.740624 -1.3420473 -0.4507649 4.623225 -0.9032737 1.3320183 -9.032337 -1.6488049 -2.1031303 -4.3577557 -4.073759 7.019057 -4.079224 11.837977 5.6650934 -4.5336275 -4.3436084 -0.35565358 -2.0497267 8.278364 -0.7678804 5.858754 -5.7906957 5.956435 -0.5100902 -9.626666 -2.1545267 11.322606 -0.17488605 -5.552597 -1.6066839 5.8244586 1.3312026 -9.845947 3.727891 -1.7837362 1.6192721 9.485407 -3.5417874 -0.9287135 -3.837185 -8.251094 -2.9927142 5.174233 0.36531168 -0.46362233 -1.154684 0.31963414 -12.700722 3.4498274 3.5239303 2.7217295 1.0339994 0.54714566 -1.681839 8.531703 4.5579224 -3.4143095 9.580195 2.486266 2.8472676 6.2216563 1.7831956 -4.830958 4.4863977 0.3090113 -4.4559913 5.365541 -9.893417 -8.921751 -3.2459095 -10.571262 2.787913 8.691827 -2.518392 0.862041 -2.7802331 3.205869 11.880053 0.93964815 -3.4463694 -1.7656723 0.60542023 -3.0644643 0.43571943 1.578552 -0.6468676 1.0438725 -5.337966 -2.5091403 -0.34157473 -1.298327 -3.4413996 4.3125052 -0.2054803 -6.986524 4.60724 2.2102463 8.430251 7.226365 -1.2462153 -7.063569 0.46970856 4.791228 -5.5202823 1.6865108 -6.787891 -2.435787 -3.359675 -5.26384 3.4426248 -7.544726 -0.7747029 -3.8842604 2.5216792 1.9083227 4.6745677 2.6606503 -3.7173607 1.9868813 10.0868 14.272099 -6.702954 3.9620488 6.0195026 0.6132586 -0.760727 -10.462396 -10.304048 -7.5768723 8.676898 4.482413 -2.5422468 6.686591 -2.1418514 4.9599757 -3.0975914 3.16746 2.8640857 8.413875 -5.7314568 2.6509655 -5.730004 1.8614271 1.4885423 1.6101297 6.054386	3-[(4-bromophenyl)amino]-3-(4-methoxyphenyl)-1-phenylpropan-1-one is an aromatic ketone that is propiophenone substituted at position 3 by (4-bromophenyl)amino and 4-methoxyphenyl groups respectively. It is an organobromine compound, a secondary amino compound, an aromatic ether and an aromatic ketone.
446060	-0.522107 3.848929 -0.41028 -0.9533321 -0.8120759 -4.8134584 1.8610852 1.8515859 0.9340872 0.46517706 2.543006 -2.8571088 -0.34589607 1.7583092 -0.55377704 -0.35473827 -0.09599055 -0.7459916 -5.8404827 3.8783593 -3.7730744 -3.4346006 -3.0672882 -1.9758562 -3.3689766 0.2032071 0.20162036 2.6588626 -0.8165599 -1.5921575 -0.27759665 -0.2978105 0.86296004 2.924103 3.3008478 2.5097048 0.38760608 2.138253 -0.44353753 0.8429818 -2.2379186 1.7346593 -2.2722785 -2.2878613 -3.957259 0.06239579 1.6634082 -0.020259835 -0.82490194 1.6262114 3.6241457 0.11038032 0.6033912 1.6092043 3.477901 -0.46337003 0.35560533 0.68664265 -1.5789489 -2.3748317 -0.071425065 -2.4879904 2.9904366 4.7874904 -1.9982859 2.0340111 1.4510161 0.67094034 1.9947801 0.36698207 0.06453192 3.1180978 -4.389513 0.81024504 -0.553534 -0.18568009 -3.6677828 1.6959125 0.07333732 2.3799443 -0.9075226 -1.4172359 -1.2110869 0.7009213 -0.42529964 -1.9623421 1.2411753 1.8626891 3.4041667 -0.2849855 -1.654199 -1.2826687 0.5310614 1.1525487 -1.3777071 1.4859834 3.229943 -0.6328732 0.4215449 -0.033759758 2.9263322 1.1991146 -2.6742551 -1.4617159 -1.276056 -1.4983228 -1.0813993 0.16793904 0.39287326 2.4022748 -2.269746 -2.6550744 -1.4012254 0.15699416 1.0294268 -0.51731825 0.08393504 0.65881157 0.8781081 1.537394 1.8742656 0.7469963 -5.2084002 -0.28032893 0.43254417 -2.4234214 4.860713 3.722142 -1.5003353 1.5003517 2.3623576 1.0446811 -3.9748628 3.0841622 4.3856196 0.052064665 1.9503648 -0.085616976 5.990662 1.4079698 -0.8065512 0.23226756 -0.7082062 1.8005126 5.0374484 -5.0752983 -1.7176131 3.9251418 -2.4690356 1.1438903 2.0953047 -0.16138175 -4.8377504 0.7479408 0.6755115 1.648612 4.2645807 2.920004 3.5930219 -1.6861795 -2.4100847 0.5897316 -3.065087 -1.5305303 -0.1522748 -2.6600363 6.262599 1.2965697 -2.9485404 -0.60680264 1.5551989 3.2674909 2.4984658 -0.3635574 -1.0764284 -1.6002902 5.765409 2.3929756 -0.5554714 -1.6764154 -0.057155818 -1.0227914 -2.6604338 0.6252857 2.7512455 1.2517734 0.253726 -0.13243994 0.9888554 -0.027664058 2.7815626 3.2886498 2.5991817 -2.318639 -0.24824536 0.90444994 2.4762635 0.2801496 -1.4118749 -0.9695655 -3.266861 -0.012337923 2.90196 3.0682678 0.84815085 0.90206313 0.9134534 0.73681015 2.3306165 3.1344032 0.86612135 -0.66561747 -1.503993 -0.12019412 0.7201073 0.7757216 -2.110856 2.0626125 4.327907 0.4265831 -2.1933124 -0.675724 -1.6061561 2.727752 -2.4933872 -1.7539077 -1.7259777 1.9090543 -1.5124639 0.76348 0.8290986 3.0848918 -2.3302803 0.41979545 -0.4126546 -1.0063053 1.8555461 -1.158049 -2.0034266 -0.7765643 -0.38173354 1.453292 0.09858427 -0.5025376 2.4353411 -1.1991477 -1.8267738 -1.0029744 -0.28782108 -1.043816 1.8796471 0.5755687 -0.5402093 1.0329162 -0.69035196 0.87346846 0.12569757 -2.536783 0.46045142 2.0970535 -0.7149845 -1.0217241 0.09045005 0.0139411725 1.3791523 -0.33680478 2.6314123 -1.0014441 0.56994027 -2.6164289 0.48825085 0.3909405 1.7024617 -1.1814399 4.057423 2.2611387 -0.68594706 -2.833694 -0.5577116 0.022407651 0.005672008 -1.5214438 -1.619811 0.69400346 2.1333277 -1.9458338 0.48102498 -0.48427778 1.0020844 -0.62238055 2.6934621 -2.8968542 2.2158215 -3.2870703 -0.95528555 -2.567462 -2.4492126 0.86702186 2.8133054 1.8439444	2-phospholactic acid is the phosphoric acid monoester resulting from formal condensation of the alcohol group of lactic acid with phosphoric acid.
336	-0.9081019 2.2799928 -0.8121371 -2.264257 -0.78455573 -4.2953453 -0.6504099 1.6027589 -1.5731034 0.7268599 1.6828809 -2.8557935 0.2073263 -2.1398017 -0.76325846 -1.7652208 -0.052447647 -0.8626587 -4.600298 1.9608214 -2.1025305 -2.6504843 -0.69788426 -2.6583498 -0.80505407 0.5562938 1.5296576 1.0845698 -1.4547698 -2.9045618 -0.20127757 -1.5548974 0.5626543 3.4813836 1.2071705 2.1394517 -1.3437049 1.8379341 1.1173316 3.3018749 -2.1497037 0.82737875 -1.2168932 -0.49626878 -3.4595952 0.107757166 -0.40313047 1.1987864 -1.8040344 2.685236 1.9309793 1.333958 0.33579105 1.8641974 2.0522687 0.6757924 0.97535324 0.8897716 -0.45690918 -1.6562628 0.90106916 -1.4702171 2.3220017 1.1889893 -2.8305635 2.1130753 2.7105503 1.4224112 -0.39280635 0.9061061 1.7194005 2.6240425 -3.379369 -0.46263316 -1.8589774 -0.8853289 -2.0021007 -0.473635 0.47243255 3.2897394 -2.9395502 -2.687148 -1.9161688 2.5698028 2.0674324 -2.325804 -1.1899159 1.9604981 1.623492 0.73003554 -0.946234 -0.11781321 -1.1562004 2.7310822 -0.6131258 0.55859005 0.43586943 -1.1321119 -2.0531273 -0.026509963 1.9489518 0.032044075 -2.2208686 -2.063845 0.63975304 -1.8443464 -1.4538196 0.47634548 -0.52728844 1.330092 -1.2945367 -1.806658 -2.044674 0.5114738 1.1800421 -0.94591933 0.7717607 1.9610584 0.7309172 2.1476462 0.398251 -0.33690992 -1.9389958 -0.76870257 0.6029179 -1.646735 3.9128265 3.6561353 -0.81787866 0.7699156 2.9280062 0.7946984 -2.5821536 2.7551608 2.7317553 -0.9134927 -1.2102461 -0.22521928 5.254999 0.46285528 -0.097333 -1.43364 0.38777518 2.121206 4.1299067 -3.710488 -1.5858723 2.5074093 -1.899841 0.24123535 0.88505137 -0.30951136 -1.944413 0.5699112 0.40875787 0.3858488 3.614338 0.98644847 2.5029814 -1.4632046 -3.7827961 -0.400214 -0.47322172 -1.9934314 0.97061586 -2.5512795 5.3288083 1.6431602 -2.0751204 -0.55196655 -1.2837869 1.9514 1.9053478 0.006600678 0.10737419 -0.88805234 4.3258915 3.6512785 -2.5579689 -3.9281406 1.3982422 -1.6790612 -3.149722 1.4679366 1.7132502 1.1837443 -1.6010362 -0.39032552 2.0362384 1.502069 3.7986574 2.3462148 1.6268666 -1.3390082 -1.5775055 1.1279392 2.4947288 1.2044882 0.937536 -1.0466571 -2.6726675 -1.0447106 0.5530633 2.2436025 -0.8786715 -0.97913575 1.8431545 1.5039067 1.8689425 1.817277 1.2818763 0.49631724 0.1264758 -0.53404945 2.4402676 1.1941992 -2.839688 -0.8106976 2.2546458 0.29605663 0.0354316 0.8797938 -2.0486677 2.046518 -3.5199509 0.36906403 -1.6130451 0.9368907 -2.7703314 2.0119035 -0.19757266 1.227848 -3.2416763 -0.18470255 0.6943939 1.0153992 1.9318461 -0.58762 -1.1652938 -0.71302074 1.1705348 1.0203967 -0.60154164 -0.06518057 0.8395104 -2.2204223 -0.22357246 -0.4546834 -1.4037 0.8451781 3.7080805 0.8928829 -1.2564354 2.5517983 -0.86940527 0.8777238 2.5609875 -1.6656514 0.8384996 -0.36787146 0.7465259 -2.6657946 -0.28318352 -0.3437548 0.20165148 0.28676027 1.9121865 1.6071547 2.4815824 -1.8262501 -0.8765693 0.5561321 1.2835288 1.580787 2.0223649 0.3444233 -0.76018727 -0.5595031 -0.8272971 -0.054294117 -1.5535289 -0.38791686 1.2007105 0.16868567 2.5772061 -0.881473 0.38856062 0.44874865 1.1736252 -0.9846405 4.1053143 -2.45924 1.9451002 -2.0858629 -0.7294778 -2.8125403 0.23511623 -0.10082862 2.5198042 1.6641849	Ureidoglycolic acid is a ureidocarboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a glycolic acid.
56927950	0.4384808 1.8216877 0.13041809 -4.5128508 -2.8730075 -4.4729586 -0.47004086 1.3589971 -2.2221146 0.8740109 1.5185714 -6.287566 -0.29362273 1.4077272 -1.3655003 -2.2900813 -1.5497186 -1.847398 -4.46725 1.8142867 -6.1093903 -3.7429633 -1.996025 -4.726653 -2.9575233 1.3704042 1.525077 5.354853 -1.779257 -4.303454 -0.13493967 -3.4825623 -2.0729628 4.17403 4.8694797 2.8378398 -1.535687 2.663678 -2.6763039 4.1022477 -1.0238873 -1.871877 -0.8166387 -1.6811882 -4.7240095 0.2964073 0.526206 1.5406444 -0.15400384 3.8853106 3.7998168 0.6975653 1.5283593 2.6451132 2.228506 -0.27191383 3.2834518 -0.0040604025 -0.80538553 -1.9221679 -0.4381811 -5.017013 3.230064 5.1604733 -1.2007879 1.2549671 3.3288178 1.109577 0.32085523 -1.1162397 0.23046426 3.8943846 -5.1130314 -0.70542943 -2.9642744 -0.60042375 -2.83381 2.2882683 0.7755659 3.2340782 -3.049571 -0.74180377 -1.1708263 2.917256 2.1440153 -3.5326622 1.4702142 2.0024047 5.1232862 -0.18998542 -1.4612095 -0.35062724 -0.32688913 0.55326146 -0.7378851 4.1681614 -0.52688324 1.6614982 -1.7564806 0.947845 1.853251 0.076591596 -1.9534465 -2.3955755 -1.8269353 -0.8563749 -3.1650438 1.0086251 -1.0315565 2.8180175 -2.5585854 -2.8638334 -4.8308244 0.07634874 0.66371727 -0.9359207 0.86099243 2.1625056 1.9646463 3.7509289 3.2414598 1.1500925 -2.533007 0.54279464 -0.4716503 -3.731795 4.8007517 5.966733 -1.3838742 -0.118400306 5.5017233 -1.3028952 -4.0894365 1.2794225 1.7906858 -1.0491246 -1.2087003 0.97842526 7.81556 -1.3212819 -3.2224464 -0.5716973 -1.303378 3.0313299 3.494473 -6.4469433 -0.37739182 1.5457083 -1.2261559 0.42439747 -1.2275091 -1.2202038 -6.1871414 2.257147 1.2313803 -1.4342082 2.1708765 2.99 3.6554601 -0.7925949 -3.4428334 1.2095141 -0.53430974 -4.7721257 -0.40910375 -1.5886706 3.4882808 2.0233219 -1.605308 1.7464794 -0.6231948 5.222282 -0.158966 1.285138 -1.8944423 -2.0676181 4.3277416 4.601951 -3.9662378 -7.4656744 2.2401059 -0.21262273 -2.26651 2.0536697 2.8293834 0.9055296 -1.9583739 2.693559 2.3846216 4.912319 3.053226 5.804999 -0.5797909 -2.452406 0.032552272 -0.5286689 1.4199611 2.1511886 0.8517156 -0.4746458 -1.8703084 1.50197 2.1648583 3.3973799 0.1032665 -1.3236972 1.2766627 0.2269451 2.3295507 1.0892266 1.0744913 -1.9469907 -1.3621047 -0.27377713 -0.5654974 0.7777046 -1.9660658 -0.20232847 2.4213002 -0.14263952 -1.1000091 0.29844406 -1.7899742 1.6496215 -6.2214894 0.057082772 -1.5701264 1.984847 -3.4434655 3.0389607 1.1583984 2.0022821 -2.6129382 -2.1644373 4.4863067 -1.203706 3.1639385 -0.76780915 -1.1504933 -0.87470806 -0.7208843 1.6790293 1.3388894 -1.5168773 3.1689444 0.6360696 -1.8143734 -0.15136755 -2.5257113 -0.38488296 3.576256 1.0078137 -0.045575805 2.5275686 -0.9200057 -0.82963145 2.5617113 -0.62196267 -0.5142359 1.1447406 1.4906261 -1.6605754 -0.33010235 0.47339723 1.5613064 3.2875626 1.2977679 -0.060044184 2.9359922 -2.0214477 0.040709853 -1.8631954 0.3876379 1.5281739 4.432126 0.89040446 1.3278896 -0.013115481 -0.3741209 -1.499011 -3.5679417 1.3928592 -0.7549615 1.2314775 4.3394923 0.35310522 -1.4214668 -0.16349947 2.5729892 0.019826591 5.2043347 1.6698365 3.8417187 -5.2647896 -2.422246 -6.226929 -1.845977 0.5445324 1.6169908 1.865902	(3R,6S)-6-hydroxy-3,7-dimethyloctanoate is a hydroxy fatty acid anion that is the conjugate base of (3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid.
18049	-0.51242745 1.54723 -0.34268844 -2.3000476 -1.4837179 -1.9049028 -0.76646006 0.6564801 -1.2447741 0.4522941 1.0699832 -4.1461744 -0.57681775 1.2604563 -0.50883174 -0.16852795 -0.95596814 -1.3446578 -3.8546324 0.8307456 -2.917877 -2.8088574 -1.0507956 -2.7386043 -1.7177104 0.55001044 0.59866333 3.125028 -1.2333326 -2.0907323 0.91831374 -1.4237738 -1.760149 2.299284 3.0485744 2.430838 -1.4541322 1.7091041 -2.149759 1.500918 -0.5846962 -1.537498 -0.8941808 -1.4471674 -2.5523028 -0.2136707 0.24146438 0.8618053 0.5322616 3.142477 1.9263278 0.5430359 1.0863338 0.86826044 0.9646036 -0.24091268 2.2134254 0.6155708 0.13427705 -1.8691008 -0.9362211 -4.084036 2.468351 4.0096717 0.17099273 0.19569662 2.2699187 0.1276173 -0.54554147 -0.02656763 0.24274834 2.230513 -2.7156317 0.6196338 -1.5162977 -0.1174369 -1.1611584 2.172247 0.97406274 2.0785606 -2.2756953 0.45968366 -0.012144096 1.7816947 1.1178856 -2.6814227 1.7488478 0.67972803 4.711688 -0.877443 -1.1145264 -0.8321721 0.34968442 -0.46625364 0.13190407 2.3874784 -0.6093018 0.89818937 -0.5276678 1.2858996 1.6399536 -0.16186574 -1.7911608 -1.6445055 -0.1288862 0.14637797 -2.0922294 2.0136328 -0.8537327 1.3121758 -1.904854 -2.2469378 -2.5577006 -0.26307762 0.07535985 -0.7598336 -1.1145513 1.8266656 1.0010748 2.2671084 1.1805278 1.7324449 -1.6420722 0.89731485 -0.5792242 -2.2289681 2.5948014 3.573826 -2.2225711 0.02271159 3.6505852 -0.5353293 -2.4860916 0.43857077 1.4985036 -1.3628186 -0.98472893 1.1123769 4.3934894 -0.5840378 -2.1455271 -0.17279142 -1.2835872 1.9550816 2.256674 -4.2820983 -0.5516189 1.0227847 -1.5188036 0.49907887 -0.47244927 -1.2464894 -4.128512 2.6337926 0.44051924 -0.5088013 1.4002101 2.5325892 2.0128841 -0.836514 -1.6612518 0.8133745 -0.197404 -2.8271036 0.62995654 -0.029593244 2.2835107 0.9797503 -0.24360418 0.74387795 -0.63940156 3.6508029 -0.34911248 -0.055041373 -1.6359682 -1.0167452 3.0759401 2.7775447 -3.033038 -4.3583803 0.2882503 -0.27402955 -2.088441 0.775843 1.9807405 1.2591686 -0.96102756 1.2081939 1.6961145 2.8737586 0.8910728 3.6094732 -0.57823235 -1.3911266 0.8935954 -0.06989318 1.0784379 1.3900466 0.6770905 0.27666387 -0.13075742 1.005943 1.0301453 1.5632427 0.7266809 -1.0856854 0.2600128 -0.60376155 1.1302466 0.32079867 1.1495441 -0.6521794 -0.88101697 -0.7425748 -0.85694134 0.8175998 -0.9486909 0.79601175 1.6144669 -0.96541476 -0.8587605 0.43231565 -0.108088374 1.4403017 -4.21255 0.047871456 -1.2626331 1.3234608 -1.6555545 2.0044284 1.0352072 1.3411317 -1.0257854 -1.6194184 2.4303174 -1.5688109 1.524403 -0.08384627 -0.970688 -1.3235543 -1.4821074 1.2015901 1.452537 -0.4901747 2.8164208 0.55182534 -1.5843369 -0.7351763 -1.5737951 0.10242547 1.8869106 0.53911775 -7.543713e-05 2.073049 -0.25179684 -1.1224983 2.0186434 -0.44819844 -0.39461827 1.3793335 0.8260799 -0.8512871 -0.662438 -0.014428943 1.3068486 2.019588 2.188291 -0.71395814 1.940718 -1.2140889 0.7277454 -1.8108823 -1.5020139 0.022140156 3.5552828 1.6182282 0.5815085 0.092464074 0.657913 -1.218797 -2.3509896 0.5912951 -0.13393667 1.6263818 3.11402 0.16962299 -1.7772781 0.4534619 2.0651946 0.90766454 1.9197655 0.9788807 3.009047 -3.210983 -1.3336282 -4.446743 -0.6643802 0.5519959 0.42626134 1.1979456	Hexane-2,5-diol is a glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It derives from a hydride of a hexane.
132282121	6.249187 22.311104 4.881561 -7.497125 7.444356 -29.488089 -2.9675927 16.048285 8.912772 14.715141 14.337405 -15.266144 -4.548392 11.451863 6.7608857 -7.3461967 9.818439 -1.5089267 -42.315144 17.445108 -22.423666 -23.96175 -22.318632 -19.815739 -19.913074 9.531279 4.262797 22.071932 -7.525945 -15.808359 0.92627925 -1.0244681 4.543437 19.27972 26.059538 8.663983 1.2156831 25.2869 -1.4043142 3.4030366 -17.19775 0.36871335 -4.2556133 -7.6189146 -21.39883 -1.1503295 6.8979883 1.894125 -1.8508013 17.319021 22.875315 -2.1044073 16.070175 10.83123 23.22493 -5.795493 1.7139028 2.2322273 -8.753549 -13.5043745 4.675166 -15.7940035 11.561569 22.0184 -5.224737 -2.4659839 6.2613716 3.0277605 6.2416873 0.539673 0.27729434 9.243846 -25.133276 12.819004 -0.2491065 0.80784523 -23.095015 14.695968 5.595264 8.176487 -14.145878 -12.229339 -1.0956774 10.978121 4.2126307 -4.332923 15.389429 7.063919 21.601498 -13.25078 -4.6122866 -0.13248838 9.113635 3.832943 -6.93066 -2.1493995 16.738533 -3.2269464 7.94992 3.0600703 14.204137 9.33918 -15.976412 -2.8774023 1.0935578 1.1226662 0.6441074 -0.8233025 7.869543 26.386557 -21.499334 -1.6443281 -11.344206 -2.7422533 19.082256 -6.546594 -4.008744 4.0417013 17.226217 16.9305 21.63203 0.8623855 -30.729334 -2.0163643 13.677809 -31.444368 34.506367 18.276253 -8.331995 24.07994 15.144587 -0.16565457 -23.398813 25.07677 34.441673 1.6078857 11.045939 1.1418947 33.27161 21.025307 -5.650028 -4.882776 4.7307496 18.68152 35.041466 -27.118322 -11.488358 34.409714 -30.12207 5.586213 20.197214 2.3077173 -27.016768 5.1609106 -10.2876215 8.951902 27.207138 26.244844 32.61538 -14.421708 -22.4653 1.3201951 -26.768255 -11.051421 10.630497 -10.993151 39.236782 17.209589 -20.068268 -0.78848463 10.796973 16.943369 13.506369 -7.3186336 -0.029300272 -6.9290557 31.603857 14.087022 -6.3601665 -6.918642 -0.6420538 -1.994813 -11.4102545 -1.0401988 17.81457 2.0638463 -1.7847438 -7.065463 4.3962007 0.23472589 18.69107 16.662542 3.6546597 -4.4629297 -4.553939 10.278352 2.9646044 -0.965199 -0.26384753 -0.24390648 -9.678115 -10.527424 15.676468 21.156881 5.440109 0.80491114 1.2039531 -3.7649536 10.501915 15.4319105 4.792755 3.2261512 -1.7919445 -0.8812465 -0.1849474 15.346282 -7.450869 8.067859 14.6734295 -3.9468303 -4.842428 -8.122541 -9.413 11.692711 -21.95802 -12.655329 -10.430734 2.859612 1.74642 0.19857608 0.23333646 12.99616 -7.3851385 -5.7069383 -2.4357104 2.738689 24.421757 -3.1576462 -8.283964 -7.3859925 4.609654 -1.3063163 -1.5177243 -5.429228 15.552526 -0.9076193 2.7261539 -11.142172 -4.7304864 -1.4941427 17.110422 8.506869 3.4019523 3.1098197 -0.327118 10.1148205 6.604009 -27.254604 -9.062834 -2.5993228 -6.5028024 -11.937061 -4.712158 -3.8730726 8.521775 -6.0027165 10.652775 1.0532887 13.123333 -7.601064 -2.125729 5.515776 13.840452 -3.0576203 26.708107 12.363227 -5.2129 -17.462748 2.5038192 2.6255245 0.5668955 -8.759394 -7.439467 -0.054356262 15.880598 -13.245541 -2.3813267 -8.258673 14.759619 -3.2705956 15.728553 -6.7635636 22.372046 -6.0694013 4.342573 -23.995462 -1.0107816 6.766693 9.594757 10.353771	Oscr#10-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. It derives from an oscr#10. It is a conjugate acid of an oscr#10-CoA(4-).
4807	-0.30125073 4.507032 -1.3855449 -0.7303354 -0.50714266 -3.0228248 -3.6163342 2.3510303 -3.7800162 2.472833 4.747233 -2.6287231 1.8219515 5.0904326 1.7037277 -2.3754141 3.1578538 1.1422418 -5.462156 2.0632892 -2.2487762 -1.0275892 -0.8600757 -2.6173422 -1.9039179 -1.0743179 0.7010444 4.4336505 -1.366488 -2.4069963 -1.062576 -1.1744173 1.170203 0.8212325 2.670778 4.5384946 3.5690327 0.8601013 -0.089667454 1.2207286 -1.3938487 -0.79529434 0.9667457 -1.4048601 -1.5936184 1.2992167 4.5668945 -2.467792 -0.8813785 -0.51176244 3.755437 -0.05350353 1.814139 0.7645736 -1.2850246 -0.29465216 -3.1439903 -2.6131039 -2.4405065 0.5054833 -0.36569515 1.1770521 -0.22886452 1.1804603 -1.5462455 3.0257761 -0.46552643 0.84205556 0.6031489 -2.1467578 1.0095694 1.9920571 -1.110228 0.14170974 -0.6896745 0.11347149 -3.2630754 3.3504546 3.1433103 4.5682817 0.61813766 -2.423493 1.5047891 0.080709025 -1.8471696 -1.0544312 -0.8675264 -2.0879643 2.0102763 -1.187735 -1.0611404 -1.7908188 1.0471957 0.27469414 -0.4304911 0.06450984 -0.0022663474 -0.43530452 -3.37578 -0.8125057 -0.49374533 -2.0081058 -2.300853 -1.573184 -0.1866207 0.30548155 0.31176075 -1.9333422 2.6670828 -0.9125085 -1.8396722 -2.254925 -3.1259809 -2.6039789 1.2516054 -1.00948 1.2758017 2.0543518 0.31502205 3.2256844 1.3655264 -0.34546635 -1.0223017 -1.0426352 3.6165147 -4.5945787 3.007888 1.8494091 -0.015437171 -0.7635795 2.4374037 -0.08813211 -3.374814 0.16706418 1.7455978 1.4893332 -0.68284464 -4.393109 0.5617626 3.1941824 0.19414449 0.46906897 0.03500043 2.471047 4.0138483 -2.6375303 -0.78638035 1.3160892 -2.5524485 -0.5785905 4.5642705 -2.7197514 -6.284268 -0.07331537 0.07133126 -0.57540804 0.63050103 -0.9995854 1.5331944 -3.167619 -1.3732024 2.4904182 -0.62659883 -1.0275536 3.3992543 -0.22921638 3.116573 2.0215094 -0.88755554 -2.0454223 -0.58268297 1.427201 2.3074129 -1.3521394 0.8174715 -0.7001524 1.7424092 -1.3908858 -1.7619665 -0.67478526 3.6595826 -1.1556623 -3.0598502 -1.6616981 0.9983933 -1.2402151 -3.767448 0.04367146 -1.1221309 -1.5806553 3.318787 0.026241682 0.954137 -0.6976682 -1.5980971 0.036144778 1.2068367 -1.0480514 -0.13820568 0.399163 0.17737496 -3.9586368 0.58754027 0.7199843 1.2102026 2.4476619 0.7582761 -1.2365927 4.4186277 1.2047684 -0.20925798 3.9602013 2.2205782 -0.26570588 1.6171488 -1.7989312 1.0196117 0.111113325 0.223999 -2.0970938 0.26289433 -0.9814855 -3.453153 -0.66311526 -1.294008 1.368697 2.3082242 -1.6513152 0.46742725 -1.5256995 0.37606877 3.5273895 1.9465075 -0.68069625 -0.3719537 -1.7126224 -2.2690742 -1.5622398 -0.10485442 -0.40440112 -1.3284959 -2.9707565 -0.6215668 -0.6043524 0.4496312 0.23870252 -0.19556844 1.4530194 -2.0331504 2.8633788 0.67309827 3.282489 2.7677436 -0.78699887 -1.5124898 -2.1245656 2.877216 -2.1014287 0.50258744 -2.4808967 -0.3933493 -2.6859949 -2.9473116 -1.1018288 -4.299682 0.14134526 1.338161 1.0432163 1.4396635 2.6246855 0.7504655 -1.266005 1.0068368 3.494905 2.5153224 -1.3906666 2.450141 3.6931264 0.53492445 -0.75815606 -5.776396 -2.0648973 -3.9427843 3.843095 1.8355902 -1.0354978 2.4094498 -0.44681838 2.2673461 1.0760003 0.1343224 0.93238837 2.2553976 -0.19745365 0.885411 0.5903114 -0.19633462 1.0019666 0.5953891 1.1049014	Phthalaldehyde is a dialdehyde in which two formyl groups are attached to adjacent carbon centres on a benzene ring. It has a role as an epitope. It is a dialdehyde and a member of benzaldehydes.
6497071	0.9427894 3.1339607 -2.0377796 -2.9411368 0.06421322 -2.9148858 -2.1058614 2.6802914 -3.4463682 1.8282055 1.4962885 -3.941485 1.6869639 1.641527 -0.042834364 -3.4093773 2.2165828 1.0428689 -4.1258106 2.2561538 -2.0011573 -2.7979074 -0.40578306 -4.650596 -0.12868966 1.0704464 0.7796653 3.172637 -2.7771788 -4.129997 -1.3388476 -1.4510278 1.4975569 4.2903347 0.47823516 3.2530284 0.14855927 3.3996682 0.0095554385 3.3415575 -1.7697951 0.49023435 1.2810959 -1.3343836 -4.2397404 0.7615401 2.859891 -1.2590809 -0.91916937 1.2087249 2.8145988 1.1111621 2.533385 3.7700076 -0.51973665 -0.24796239 -0.40596864 -3.163128 -1.0734663 -1.5149629 -0.17098942 -3.2216687 1.0040745 3.5875072 -1.8966204 1.3132057 0.4638354 0.3313985 0.27721718 1.2833109 1.5011326 2.4203277 -2.5839055 -0.60482025 -1.6940238 -2.0241776 -3.4341269 1.631136 3.455868 3.1288166 0.14774913 -3.18975 -0.18042807 2.1218686 0.6423998 -0.20945312 -0.032729097 1.7948623 4.4218802 -1.5206538 -2.0531464 -0.02292687 0.23917896 2.159181 -0.11468127 1.7439109 1.2174997 -0.92811185 -1.6387508 0.50088197 0.31654823 -3.1360216 -3.5825956 -2.1703966 -0.9946551 0.7143786 -0.74560255 -2.0753384 0.34798983 2.7239642 -1.7181743 -1.0423282 -5.099916 -1.7114484 0.6552944 -0.6829989 2.917837 2.0533526 -0.8464756 4.3199244 2.44452 -1.3751329 -2.4055305 -0.30409703 3.030689 -4.3118267 4.8376284 3.3292997 0.74777174 2.5102344 4.720934 -0.730075 -4.600815 2.1627703 4.301924 0.43880922 -0.30262136 -0.8672308 5.1461835 2.4734287 -2.3317158 0.6638311 -0.42478615 2.715864 5.291861 -5.9606757 -1.950763 2.9456172 -4.0257397 2.0109777 2.7746038 -1.9121544 -5.705848 0.6187858 -1.5906765 -1.1569306 3.4851065 2.8052032 3.6335664 -4.0546513 -4.011331 0.91156745 -3.2210033 -2.6570177 2.2751484 -3.0131276 5.5424905 3.5917203 -2.5346503 0.32052633 0.257682 1.4611208 3.7237372 1.3736885 0.39258313 -1.1004456 5.1549454 2.6432838 -3.6312523 -2.1360993 4.553855 -1.0373377 -3.8207166 -0.48841247 3.800105 0.7188732 -4.2418504 2.1350932 -0.6627159 1.7712679 5.715382 2.3687758 0.69889855 -1.2751435 -2.4076874 -1.5676985 2.4560616 1.6993296 -0.06331432 -0.9413064 -1.7202291 -4.088353 1.1792206 2.5285838 -0.8554351 -0.1760879 1.2032601 0.111245245 3.3229198 2.3787887 -0.3973676 3.2245743 2.5719488 -0.47823572 4.3442483 0.4912369 -3.5409138 -0.79711545 1.3957174 -1.0158985 0.74120957 0.09146091 -4.4016037 0.6878373 -6.6232147 0.69602 2.0217526 0.74198085 -1.3055452 -0.9881215 2.3297117 2.9645414 -1.5843784 -3.3977385 0.1615576 1.6628947 1.3413017 -0.017043486 -0.2694365 -0.008046575 1.1140608 -1.9015166 -1.3260195 0.40592188 -0.10328236 -2.6658986 2.2159197 0.81187516 -2.5029013 1.8778433 3.3287818 2.4235003 -0.24971217 -0.6870641 -1.9259415 -0.56263375 4.212518 -1.4708995 -0.007750094 -5.2658534 1.1542014 -3.783685 -2.657891 0.60849667 -0.87948 0.8094547 0.29418635 -0.17341904 2.1060112 0.52330273 -0.6032084 0.19422057 3.6839817 4.415691 3.0927653 -1.1507226 -0.39261824 1.2224636 -1.300556 -1.3526976 -4.0553923 -0.8306712 -0.5229806 1.6227702 1.9036558 -0.60064775 2.840525 -0.30836877 2.4527345 -0.66991556 4.3930426 0.1909375 3.0122473 -1.0315808 0.6341308 -4.131666 1.6894364 1.3224385 2.155033 2.369841	4-(5-ethyl-2-thienyl)-4-oxobutyric acid is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 5-ethyl-2-thienyl groups at position 4. It has a role as a hapten. It is a member of thiophenes and a 4-oxo monocarboxylic acid. It derives from a butyric acid.
71768072	-1.9931566 8.511658 -8.3225765 1.5600888 -2.6775632 -7.914061 -11.014945 1.8175156 0.6161547 9.754425 0.92163134 -5.0666566 2.0938022 20.129103 7.4330263 -0.75416005 9.386762 1.9537108 -15.574162 8.058529 -8.248813 -13.10666 -5.85407 -3.250573 -2.8642762 1.8028983 -1.894879 12.66038 -1.5652335 -9.136021 -2.8021665 -4.2614694 2.5886798 7.0435557 7.8244877 3.5060773 0.97708577 6.0570593 -6.9978585 -0.5590795 -0.57435966 5.0004144 10.916644 -8.227245 -2.399479 -9.803093 6.233558 -1.3709438 -0.34397793 8.015867 11.570113 -5.3903723 10.540695 2.5942986 0.84770334 0.1904786 -3.8880923 -4.4058037 -5.247459 0.37019384 4.6421504 -1.1190394 -4.7846565 6.636746 -3.6521885 -0.15233678 -0.72414815 10.229393 0.05999035 -2.5851045 -3.0605874 7.044612 -7.903363 -4.3643665 2.8201826 -5.7573934 -5.819183 10.262057 9.2666235 12.548808 2.3989232 -2.6550906 6.623884 7.1283326 -1.9993016 -3.8301969 9.036007 -7.082965 13.071298 -6.778345 -0.9812068 -0.4017113 0.45970178 0.9330884 -3.7142599 6.7829123 -0.9850561 4.5417457 -9.949532 -4.8201413 -5.0925517 -11.10651 -12.347913 -2.168451 14.106188 0.64333546 3.8280807 -12.571535 -2.4577289 5.407049 -6.2514586 -5.6478057 -5.4398084 -3.3890626 12.700441 -7.122467 8.377053 -1.0762582 6.4145255 8.610509 5.102132 -2.011957 -10.286901 -3.8688653 15.422437 -16.167746 13.644214 3.754565 -0.7770519 12.075377 13.3042755 1.7720494 -13.320856 3.7398715 17.38677 6.880144 2.6694937 -2.4408245 5.3136106 16.887054 -4.7488313 -1.8190749 -3.1368308 6.8499045 12.226925 -5.139535 -3.539544 2.58723 -12.804469 1.8885534 6.007526 -5.6121206 -23.289095 2.965457 -1.0163652 -4.722673 11.785566 1.6076614 3.9206269 -11.848446 -3.0380774 4.151628 -9.114871 -5.5079007 3.4725082 -5.044658 10.611999 5.3129153 -10.894083 -6.560047 -1.4879553 5.4202247 7.6400647 -1.0263475 2.8608274 -8.719656 1.8842125 6.919584 -2.7610996 3.7927244 7.6658263 4.090613 -7.8478374 -5.818857 7.610818 -7.9626384 -13.727825 9.159499 1.4104272 1.1500787 12.683525 2.171083 0.5036944 -2.2365086 -4.2172613 -0.2144005 8.30906 -0.7941272 -0.874695 1.8831406 1.8699248 -16.23559 5.7696986 7.480621 0.47815958 5.3665595 4.5934005 -7.072735 7.5734267 6.5357757 0.788679 11.564971 2.7101943 -3.8505015 6.1523952 1.8087201 -4.2387 3.2347426 -3.5716732 -8.5551815 4.198775 -14.544193 -5.139359 -1.6353883 -10.343017 -8.533775 2.7899575 -3.948535 3.503701 -5.28795 3.4689193 10.082962 8.785095 -6.172498 -1.8490932 -0.08826819 3.3122742 -0.9993866 1.0833349 -7.3352942 -2.1133492 -6.9358773 -8.489678 1.5699097 -4.009653 -7.1876307 3.647673 1.9342835 -5.2327094 -4.259105 6.1016784 8.01512 -2.143787 2.61043 -2.6751542 4.4972816 9.736438 -9.639002 2.1878984 -3.804161 -7.9482718 -0.82931006 -14.275479 1.3988103 -14.312394 -3.4389203 1.2278244 -2.4481099 0.50246906 3.8919501 3.0192502 -2.4421146 -4.062412 11.034336 9.8590765 -9.339477 6.0475945 7.3282743 0.45751458 -6.6545978 -13.505317 -9.404536 -6.873787 9.873979 6.372559 -10.756835 -4.1827517 2.705641 9.243004 2.3909605 -3.0885177 -0.7880155 16.601063 -1.0397034 -1.7775793 -9.480791 8.078442 -3.2351964 -2.3079534 9.161704	Prochaetoglobosin II is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
43507	-2.2306426 6.7249 -5.5817537 -4.543202 1.1430781 -7.6231446 -8.706715 4.7935257 -3.1539898 5.336972 2.692421 -9.574461 1.049276 7.3457775 0.22563979 -4.6461897 4.5394387 1.6054373 -10.056756 8.350557 -4.8418336 -5.190263 -8.329112 -11.387723 -1.877596 1.985868 1.1884005 6.386156 -4.9130697 -9.716655 -0.672114 -0.9251146 4.4128304 10.368879 3.532412 6.642994 -0.10436176 3.9254699 -0.1931637 4.1829314 -5.9709673 2.574839 5.874207 3.927884 -10.075054 -0.105321445 9.906924 -4.417527 -4.666918 0.04782747 9.727116 0.37697458 5.993594 6.459572 1.3810667 -1.5589261 1.5949134 -4.261309 -3.4838116 -3.9442923 0.06739557 -8.2906885 1.3239647 9.386407 -6.74263 2.8919883 -0.7366734 2.4725943 -5.4276614 6.071721 1.827044 4.536615 -9.105398 -4.269875 -4.694167 -2.379942 -9.499199 4.696742 8.872753 9.050774 -2.3154507 -6.482427 2.3359456 7.0648017 -0.67865247 1.341513 3.9955063 5.7771435 13.33169 -7.2028666 -8.579955 -1.5609645 1.1460485 6.3070507 -5.8961897 2.7856636 1.9046876 -3.8169503 -5.653436 2.0390122 2.7651794 -5.4595923 -10.275299 -3.1744084 3.6338036 -2.532491 0.8115473 -2.2061207 -3.306495 10.089747 -1.42739 -2.4980378 -11.799966 -6.255991 5.7252474 -6.1266904 6.0912237 4.715589 4.3673763 10.431856 2.8335881 -3.9805443 -9.169355 -1.1808833 9.072634 -8.3470125 16.018518 7.1956115 0.8686518 6.6671505 10.421081 3.073254 -13.467844 9.809229 15.880732 0.61982644 0.67282504 -1.63171 12.959189 9.124022 -2.3091195 0.33243728 0.80000997 6.5377884 14.281021 -9.756381 -6.6564107 12.611086 -10.873989 2.2461133 10.327374 -4.1550665 -11.885911 1.0991524 -3.3615282 -3.2873106 9.619862 5.7230587 7.855879 -11.17573 -10.6007395 -1.4724048 -15.506423 -2.915349 2.1813009 -11.79348 20.638645 7.601926 -3.2880888 -0.94981396 -0.909287 -4.58951 16.18663 0.9368058 3.664289 -3.3392842 11.116248 7.675665 -6.2836404 2.2421987 8.288212 -2.5380614 -4.3513546 -4.546472 7.3692036 -0.90780056 -5.287042 4.5785484 -1.3042196 -0.19690016 18.02295 0.29922962 2.106993 -5.007026 -6.3582177 0.8585567 -1.1730262 1.225539 2.621273 -3.0425754 -2.0339024 -13.153593 0.9553044 6.1509905 -1.403705 1.5537748 5.5597463 -5.503595 8.178856 3.924802 4.4258513 6.5567613 7.962517 7.936582 7.5458117 7.1783376 -7.1035185 1.3362697 0.854643 -2.6481636 3.9942842 -6.636152 -8.969477 0.8288646 -16.895874 -2.1599503 6.0788374 -5.1230326 -4.258361 -3.4354033 2.8100703 7.114399 -2.6854663 -5.5394635 -0.22557385 5.306036 2.284625 0.26245773 1.8690938 0.8639393 2.5931013 -8.990979 -6.1579833 -1.1494943 1.1458316 -5.995993 8.554236 0.66090727 -4.873651 0.39766964 10.505193 7.712735 1.034827 -2.7949998 -6.0285115 1.5808527 9.969149 -8.756039 0.1646297 -11.271567 -0.13386595 -9.23555 -9.914533 1.8060814 -4.9839964 -2.721162 2.4122338 5.0298347 5.8705554 4.209159 -1.4651674 2.950789 8.231746 13.2102785 13.111473 -4.5232935 0.13920927 -1.7155759 -7.136601 -5.159825 -6.3735504 -5.067302 -2.2466722 3.621258 5.191327 -3.3869948 5.596541 1.3589871 3.8182752 -3.1056602 10.709368 -1.8339518 8.253115 -1.8729862 4.419389 -11.45375 3.5542996 5.6942706 4.367697 6.133414	Ceforanide is a second-generation cephalosporin antibiotic with {[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and 2-(aminomethyl)phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is effective against many coliforms, including Escherichia coli, Klebsiella, Enterobacter and Proteus, and most strains of Salmonella, Shigella, Hemophilus, Citrobacter and Arizona species. It has a role as an antibacterial drug.
3848	-1.2486604 3.6197639 -0.74020064 -2.1361234 -0.3430425 -5.15232 -2.6135955 1.981572 -2.9809434 1.516887 2.4075398 -3.0999632 0.65570885 1.8435508 1.1891967 -1.1880195 0.55344045 0.23538488 -5.313174 2.7812395 -3.7245338 -2.0737815 -0.7363454 -3.9944313 -0.51346576 -0.048570722 0.37922972 2.6904004 -1.4828541 -2.7695694 -1.2807784 -1.8525045 0.9619266 1.0977721 -0.111741535 2.942263 1.4712887 1.4578096 -0.19657703 2.5131888 -2.5212636 0.8233996 1.4124511 -1.5608522 -3.2323544 -1.0532995 2.5367286 -0.48297623 -1.661406 2.4336798 3.688448 1.5353348 0.817855 2.0329752 -0.02823636 -0.42049012 -0.49642894 -1.2409447 -1.9347658 -0.19296704 -0.7350591 -1.3225112 1.0941215 2.247574 -1.0829692 2.279762 0.24120428 -0.55348474 -0.35894635 1.2727971 0.30235523 3.0735586 -1.9635761 0.753828 -1.2084023 -0.6861578 -1.5271578 2.0037682 1.0905211 3.256786 -0.31261805 -1.7610508 1.0548295 0.5116298 -0.5526104 -1.9653397 1.3646066 -0.13414566 3.7981963 -0.08953184 0.24166684 -3.1848688 -0.32603276 1.0573632 0.3594681 1.0385733 -0.7280052 -0.089905374 -4.7419505 -0.3114095 -0.032930184 -0.32161963 -2.8008864 -3.1343336 1.3813713 -0.019206628 -0.96233386 -0.5851366 0.69570774 0.5337384 -0.9535253 -3.5908484 -2.9730425 -0.8892555 1.7444094 -1.9845036 2.1250305 1.9247634 0.83061945 2.8186574 0.28660074 0.45325398 -3.2866523 -0.60539526 3.5569594 -3.137772 2.1755035 4.5889807 0.25990683 -0.68954074 4.1454477 1.2610761 -4.098875 1.5194844 3.6289878 1.1612775 -2.0160604 -2.7439256 3.0001998 0.67223835 -1.4433103 0.46901202 0.18866462 3.2656083 6.7877965 -5.353647 -0.48167777 0.6594449 -2.7080772 1.6495286 4.345627 -3.3354783 -6.3507743 1.1453941 -0.30540603 0.63177866 3.053742 1.0089202 1.9579662 -3.004462 -2.3664105 0.20743294 -1.4468948 -2.4784083 2.019647 -1.4623897 6.9937205 1.335367 -1.6341411 -0.9992934 -0.739827 1.2015252 3.0790625 -0.25198025 0.8719826 -2.262775 5.3522663 1.5497587 -5.1385803 -3.544204 4.5439954 -0.97562665 -4.5784836 0.7370051 3.3213336 1.6140153 -3.8096259 1.1527871 -0.028547943 1.005966 4.4820833 0.86721873 0.4303588 -3.0013742 -2.1216702 -0.24369128 1.7080601 1.3791867 -0.21109307 -1.238434 -1.1180717 -3.5594225 0.75511944 1.3526199 0.4075576 -0.31769496 1.0599974 -0.5880186 3.6108108 2.2279382 1.0358099 2.7711916 0.70977974 0.7540498 2.5931506 0.63162374 -4.0508533 0.36988375 1.6478233 -2.1634693 0.19753692 -2.2406368 -2.8482804 0.31761676 -5.2013907 0.61338454 1.6000447 0.7786376 -1.2878834 0.17789021 1.0721849 4.620564 0.24506822 -0.908927 -0.39126757 -0.59377915 -0.7815872 -0.13963239 -0.6457783 -0.6280712 -0.50203407 -1.3793157 -0.8566976 0.23639688 0.85422534 -2.2482655 0.2704258 -1.0311166 -3.3284059 1.5096118 1.8746778 3.6668375 0.46362346 0.51425207 -2.4464147 -0.38340038 2.9009025 -2.5004907 0.1070726 -1.7356942 -0.48862344 -2.1894522 -2.4394898 0.5012965 -2.6928992 -0.57512856 0.44521546 0.14230832 1.5673829 0.49078858 0.91500896 -0.5621598 0.25203624 3.9030728 5.783272 -0.95947444 0.419875 1.6294013 -0.8534944 -0.6048941 -3.595702 -2.9892287 -2.0673165 3.6443636 3.6351588 -1.1010333 2.3270226 -0.12700164 3.1089044 0.1365987 2.9356425 -0.23678607 3.489195 -2.4263568 -0.024036989 -2.6643302 0.42333424 -0.24844009 1.4870962 2.1697743	3-phenyllactic acid is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a human metabolite. It derives from a rac-lactic acid. It is a conjugate acid of a 3-phenyllactate.
134692034	1.2146261 5.852227 3.1826265 -0.5259986 0.071889706 -11.227777 0.563401 1.7014183 5.9632053 2.8648434 1.513492 -3.5013535 -5.491408 4.5960298 1.9352317 -2.3073456 2.0658822 -3.1482687 -11.870134 5.897625 -4.913992 -7.978992 -6.81525 -2.4407568 -6.1249914 1.3762957 0.5186049 2.7213142 -0.09275228 -3.0373921 -0.19497819 -0.9058319 1.5776241 4.465218 9.481715 0.78274536 -1.0631514 4.8838634 0.31110042 -0.12882745 -7.1289287 1.3429153 -1.3580247 -0.6158737 -2.5478475 2.0799983 1.3205131 2.08461 -1.4351732 7.6187525 6.096118 -2.2047093 5.404125 0.6334298 7.853748 -0.6096371 -1.3756589 2.7173607 -3.5812995 -1.8371712 2.7507865 -4.119048 0.8388981 2.9838088 -1.2322359 0.50829256 1.8454555 1.775404 0.109908134 -4.5509167 0.64938796 3.3119485 -5.370527 1.9055194 0.23700355 -2.368555 -8.585235 5.1580224 -0.6828244 0.6632645 -2.9427948 -5.124454 -2.8084319 -0.30340827 1.2230158 -0.52012265 6.6890264 2.2927148 3.8591695 -1.3255564 -0.58208257 -0.42363197 0.18964498 -0.21285637 -1.902787 -1.1416898 6.5831294 1.490581 1.2478659 -1.3989772 5.383509 1.0632794 -6.7208695 -0.95598924 2.262651 0.8110302 -0.022755206 0.5618329 2.8621283 2.5561297 -5.2933664 1.2656746 2.3175986 -0.77777195 8.569142 -3.1191413 -2.0717926 0.14763212 5.6621046 3.2781699 6.745038 0.5905517 -9.444324 -0.91396284 2.3559341 -9.154576 7.7385573 5.0904264 -4.977065 4.77617 0.58296967 2.111974 -5.8278155 6.8375635 10.876691 2.4473138 5.8869576 -1.8676684 7.916316 6.3256173 -2.9288075 0.21281882 1.3118696 2.5722091 11.307839 -4.1321073 -3.1038563 9.187941 -6.262075 1.7255256 5.9301972 2.2247849 -6.623135 -0.49252832 0.19818261 3.7457206 8.956155 5.747981 8.926388 -2.2055674 -7.423466 2.2335937 -5.1199613 -1.2571683 2.924521 -2.8824692 13.355288 2.8357253 -6.274598 0.1134917 4.9111233 6.7417607 4.291304 -2.3366551 -1.4962347 -0.0478739 7.045467 5.4513383 2.136831 -0.45119774 -5.158757 1.5391853 -5.0750775 -0.99190456 0.29419822 -2.5152974 2.7097125 -3.898242 1.5762054 -0.55781484 3.2440708 4.7313404 1.4120244 2.8338752 -2.1023824 3.347351 1.7487241 0.22933206 -1.5322547 0.3064172 -1.7959812 -1.3670229 4.2074757 7.2979016 3.3526828 0.9129898 -1.2077323 1.2892195 2.3138282 6.0312023 0.9309813 -0.9646126 -4.374239 -1.2234639 -3.1988928 2.3816998 -0.5676987 1.5789093 4.458028 -2.3223119 -2.4462657 -2.5108552 -0.5697171 4.809129 -1.684331 -6.3515406 -3.5216756 0.18874332 1.6152067 0.49347126 -0.34509784 2.5291884 1.2503902 1.6447858 -1.0187098 -0.5742658 6.8378153 -1.7068342 -5.0931773 -2.759023 -0.9039528 -1.2328321 -1.1207441 -1.6669371 6.1392794 1.3566701 -0.17729707 -1.7815181 0.28483596 -1.1570928 2.0893195 1.1302817 -2.35466 2.0515645 3.6341496 4.600486 -0.34480911 -7.5571504 -2.9334273 1.3553317 -2.9972363 -1.9499911 2.2706795 -0.29685706 1.9379922 -2.3824055 2.9643679 1.0203799 4.030758 -1.0044239 0.37671822 2.1086736 2.1260655 -1.5890212 8.275598 7.44676 0.4957074 -5.656004 2.5024254 3.4975126 2.6603293 -3.2370443 -1.4413621 -0.93065023 4.7890344 -5.097111 -1.8576288 -3.3743665 4.646172 1.4282475 2.854506 -1.7319791 7.5474834 -1.489289 2.217852 -5.948146 -2.1707835 -0.028775781 4.440758 3.0325093	Alpha-D-hexose 1-phosphate(2-) is the dianion of any alpha-D-hexose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-hexose 1-phosphate.
71620685	-0.67282456 3.5290112 0.94133055 -5.74104 -1.4166672 -8.16395 0.61210513 4.322848 -3.0140538 2.545425 1.756244 -4.464157 1.4287044 -5.259518 -1.4284204 -4.753961 1.4890356 0.2702199 -5.9378486 4.662479 -5.4269743 -6.671173 -3.618772 -8.32521 -2.3473976 3.7072754 5.8024874 3.3187907 -3.6681967 -7.2814856 -2.4352288 -3.8182168 1.6361883 6.793334 1.7928092 5.0216336 0.12001462 7.0391097 1.0389287 10.305732 -3.750925 0.19567262 -0.7617641 0.042455852 -8.393581 1.0681999 -0.4803208 2.7182171 -3.8634856 4.5344763 5.2119255 2.9321148 1.4192114 5.273793 5.150838 -0.05821196 2.6988919 1.1603873 0.54214376 -1.983953 1.0704248 -3.219478 5.1028275 3.2237413 -5.2865777 2.979307 3.6871343 1.531514 2.0793803 1.1299388 2.7163472 5.879387 -7.045168 0.49107528 -3.0333037 -2.3033128 -4.9770365 -2.2310185 0.6097044 3.8220727 -5.7228665 -6.5189667 -3.1400263 4.863139 4.6653895 -3.5150795 -1.4507402 4.9433413 2.3456473 0.57004845 -0.58441174 2.3992648 0.051936924 6.448849 -0.64846087 0.37253097 2.431786 -3.2124283 -3.1796637 0.29968286 2.9702702 1.8045623 -4.551257 -3.9726665 -1.526389 -2.6911461 -3.1761663 -0.32795998 -0.03904663 6.1110706 -2.5909536 -2.0308893 -5.8934064 0.87655777 0.5525825 -1.9187171 2.5312815 4.612922 0.38167617 5.1019044 2.595201 -1.1084068 -3.3091724 -1.6092087 1.7133358 -5.0026255 7.7433796 7.072732 -0.6985806 3.8672366 6.9784956 0.73201984 -5.7816343 5.346508 6.0958896 -1.3921747 -1.5826663 -0.9220302 13.107573 0.9886797 -1.4403167 -1.8275431 1.8621889 6.8247347 8.009944 -10.132304 -2.4980404 4.93734 -4.7454214 1.619977 1.6495461 -0.5853463 -4.746576 1.5458558 -0.23941189 0.41133478 8.7304535 4.274935 7.8307767 -2.6333923 -10.5996 0.58987653 -3.0058334 -4.681338 2.0813303 -6.5415597 8.996474 4.0175805 -5.895964 0.9154943 -1.0215583 2.9521382 3.2072778 0.9988279 -0.39798635 -1.7009944 10.636259 8.438498 -6.845469 -8.315468 6.1284914 -3.245869 -4.792546 4.271161 5.5056458 2.663901 -4.076605 0.975464 1.8928415 3.780019 7.432556 6.1478686 2.2676702 -3.212685 -3.8040855 1.6065605 5.286252 3.9818084 2.0323884 -1.7880065 -6.801962 -2.4328003 2.9833915 6.148427 -2.815412 -3.5191803 4.333133 3.401829 3.5954337 4.6513104 1.872478 1.5622702 1.4940019 -2.3031354 6.090722 1.3475817 -8.176967 -2.6652548 5.266761 0.2674809 0.5665229 6.5734334 -5.3758965 4.412175 -8.605715 0.97643614 -2.2125483 5.6732516 -5.3613 3.2656133 -0.10583414 1.2683244 -8.14083 -3.817381 2.1713634 2.237224 4.706214 -0.56934804 -3.0521889 0.20805994 4.0211916 0.8635795 -1.8332834 -0.8757266 2.005018 -5.572507 -0.71794796 -1.1092737 -4.700795 1.9765446 8.432139 3.0152476 -1.3596089 3.2205942 -3.0254593 -0.1512905 6.9575357 -3.8868518 1.2892108 -2.5166922 0.7760905 -8.219086 -0.77849746 -1.6158435 0.11781652 0.7685462 4.004869 2.2873735 5.2471876 -5.2072377 -3.2966688 2.4829931 5.790702 4.883255 4.8597293 -0.4091802 -3.345856 -1.2088418 -4.0243154 -0.8694321 -4.5310955 2.3799415 0.9069747 -1.203218 4.7878556 -1.1991401 0.9062253 1.0510288 3.887668 -1.8019726 10.838522 -3.5387847 4.7506657 -1.8676139 -1.918478 -6.416359 1.4683702 0.10015604 7.612833 4.192396	N-(4-oxoglutaryl)-L-cysteinylglycine is a dipeptide that is glutathione in which the amino group on the glutamyl residue has been replaced by an oxo group. It derives from a glutathione. It is a conjugate acid of a N-(4-oxoglutaryl)-L-cysteinylglycine(2-).
656500	-0.79346544 5.7546268 -3.781379 -4.7276 1.4563314 -8.648225 -5.872727 3.868475 -6.865536 4.5440216 4.2560987 -8.066333 0.6035453 -1.9259022 0.31016117 -3.6798356 1.5471561 -0.6460024 -8.8888235 3.5510027 -4.37554 -1.2872694 -1.6942611 -6.8298993 -0.4179696 0.39888772 0.20412791 4.8676777 -3.9995883 -6.617366 -1.6319091 -1.3899434 1.1280239 4.570485 0.9201788 2.9316027 -1.7588342 3.039454 1.308547 5.232798 -4.564406 1.5074079 -1.1496897 -0.68747395 -7.4659934 -2.2706056 1.5313046 -1.0866318 -3.9929364 3.9917836 5.010997 1.5359814 1.3226573 3.1647234 1.867625 -1.5486728 -1.4527458 -2.6967344 -3.527836 -1.5366783 1.7130272 -2.9831815 3.4862034 3.2124584 -2.8375497 4.855456 2.1064556 1.6824114 -1.3760726 2.4062924 2.424122 3.873024 -6.71716 1.4746602 -3.2462988 -1.7399206 -3.2627692 1.0446898 2.1128244 7.7241173 -3.5475655 -4.689954 -3.6873865 5.0349836 0.45016614 -3.5919375 0.819396 1.168108 6.0920286 0.47618085 -0.7661715 -1.2675894 -1.9086276 3.470335 -0.97325027 -0.46282122 -0.7443704 -3.719765 -4.161383 1.7330276 0.7664235 1.3738701 -4.8861465 -3.277586 2.1385124 -1.169809 0.66770494 -1.7861664 0.0011019856 3.4680643 -3.4057314 -1.9143596 -5.3300543 0.58215487 4.0380077 -4.109802 4.2118998 2.7241454 0.6662102 5.349341 1.3140664 -1.4398031 -3.7281182 -0.6607603 3.6892617 -4.951101 6.363578 8.672507 1.2928232 1.3130318 8.429692 -0.05634395 -4.5293207 5.3869534 3.059851 -1.6782987 -3.2903438 -2.564021 6.314808 1.0243313 -1.6782804 -2.070395 1.9590387 4.132836 9.581002 -7.122344 -2.581854 5.0259047 -7.161239 1.2051936 6.2191796 -2.89091 -4.631097 1.607028 -0.3179786 0.39895323 5.0633893 2.3344045 5.0104084 -4.1452084 -5.883833 -1.135208 -2.35831 -3.8482184 4.13025 -4.0523915 10.637998 3.7107098 -3.6287425 -2.3930793 -2.265453 0.9997997 3.7192488 1.1463642 2.0415087 -4.043817 7.82932 4.0909076 -8.60932 -8.422638 6.90325 -1.6219574 -5.5014906 -0.08255328 4.9307632 3.7397573 -4.7049823 -0.12128663 2.5003564 3.795265 9.188645 2.8581223 0.6869358 -2.5939298 -6.815719 0.7413748 4.206111 2.361591 2.0336082 -1.3508573 -4.606037 -7.8040085 0.76018834 4.461161 0.015706163 -1.7294942 3.8674114 1.7862225 5.5187187 3.980476 -1.0317411 4.519097 1.9950564 -2.3329217 4.5221744 1.9174433 -5.081074 -0.12923706 3.3689854 -1.1474459 0.8842341 -2.69752 -4.995417 0.95588785 -9.41328 2.6592522 0.11407013 -1.946067 -4.7615232 2.2587476 -0.68708324 3.6994429 -4.165139 -1.1182673 -0.30222997 3.4077823 1.5654438 -0.77441853 0.58861876 -0.8260386 1.9047816 -1.1431075 -2.1111805 0.6457477 -1.0854404 -4.1390705 2.799108 -0.7504041 -2.7194362 4.4900646 5.6746182 2.773016 -0.03774427 3.0824828 -2.562784 3.0427952 4.880539 -5.136758 0.72251034 -3.4386625 0.798922 -4.6034565 -3.068589 -0.6824044 -0.38274193 -0.67347604 -0.02332586 3.9257438 3.1909988 0.37134415 -3.4927034 -0.49206644 3.6383476 5.390025 5.0901203 -1.7103084 0.16164601 2.6780272 -0.508619 0.0925041 -5.1366124 -5.3671656 -1.3319724 1.6180453 4.8669915 -1.9295024 3.802143 -0.85356647 1.9722164 -1.9254851 5.739145 -1.6423705 3.9457889 -2.1342034 0.855011 -5.290766 2.663464 0.96555495 3.4248672 4.985286	N-benzoyl-D-arginine is a member of the class of N-benzoyl-D-arginines that is D-arginine in which one of the hydrogens of attached to the alpha-amino group has been replaced by a benzoyl group. It is a member of benzamides and a member of N-benzoyl-D-arginines. It is an enantiomer of a N-benzoyl-L-arginine. It is a tautomer of a N-benzoyl-D-arginine zwitterion.
44140602	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Zinc-67 is the stable isotope of zinc with relative atomic mass 66.927131, 4.10 atom percent natural abundance and nuclear spin 5/2.
25320682	2.881928 9.116952 0.30178156 -5.3872766 -2.1360064 -7.7843003 -4.494397 2.9118443 -4.2133403 6.561211 5.679586 -5.7662225 -0.8604946 4.3715687 0.15703452 -2.4199154 5.236574 2.910439 -12.029489 4.965407 -5.590095 -7.639546 -4.1730957 -9.731317 -5.7217484 7.3429856 3.8442464 12.242051 -2.4796093 -5.6819534 -0.7063246 -5.8299375 -0.9356568 7.2870846 12.749803 4.918865 -1.6783222 8.935788 -4.35639 4.0372095 -2.304545 -5.8675604 2.3538454 0.26883054 -8.408628 1.1405584 -0.108113185 2.129436 -1.8441653 6.440798 7.3556867 1.7710804 7.3393087 4.1805353 3.322327 -2.660376 0.7382714 0.8856004 -0.20517918 -3.8585908 0.46592873 -7.8094263 -0.37430486 9.651769 1.5539538 -2.2357073 2.5012581 1.5375693 2.838866 -7.883322 2.7006342 2.291937 -5.280683 1.2923216 -0.7393825 -0.27323705 -5.3032346 8.775547 2.5679538 1.6471534 -5.6884575 -3.6837516 1.7986518 5.840617 2.3380497 -2.3227165 0.4016086 0.757138 9.332518 -6.855294 1.4279604 2.9515414 5.1025124 -1.4907594 -2.802897 1.2048919 -1.2048949 0.4800358 0.14949131 0.7452168 4.3858795 -0.48183274 -7.2084193 -3.3474953 -1.5020738 4.6693687 -2.642337 1.5223143 2.6439364 7.29729 -7.367713 -0.33778626 -7.1306667 -2.9079952 3.4943469 -2.6641908 -3.9421155 4.402238 5.7915435 8.544118 10.782799 2.1719372 -3.7807345 -0.6436826 6.2208805 -14.559851 9.280048 10.309736 -6.308499 6.6813245 8.778466 -3.8623254 -5.722972 2.3435483 9.803569 -1.5151029 4.634433 1.4438477 12.241467 4.1912904 -2.7902699 0.55634075 1.812727 7.594818 9.088002 -10.396168 -4.1498284 9.23833 -7.2738075 0.7393537 2.106693 -1.0691954 -10.238412 1.6437836 -2.724566 1.2134295 6.041599 7.5079927 12.355702 -4.1806455 -12.318352 4.7266803 -3.102347 -6.151533 4.11815 -1.9464405 7.923079 7.580304 -5.342964 4.267132 -0.08483538 7.9757953 0.9033247 0.44373995 -1.5084997 -0.39102876 9.801115 5.99383 -5.7181478 -4.8875275 1.1480851 1.1201125 -8.859532 1.3809599 5.865545 1.2508684 -2.1405118 -1.8407195 4.939206 6.488215 4.660692 10.838256 0.56692106 -1.006537 -0.5578973 6.3811817 5.201459 4.0596466 4.0215745 1.5398263 -1.2629027 -0.91987264 4.085243 4.134217 4.17187 -3.4815743 0.53237337 -3.5552225 2.3135939 -0.17606129 0.5000814 1.5642165 3.5726895 -8.236632 2.2802575 -1.2393103 -2.5842721 -5.040198 3.5341783 -4.1192245 -0.8779087 3.4149332 -3.924011 6.016251 -12.710713 -0.53963363 -6.359751 1.5335083 -4.7304573 3.1281 2.9130266 0.47942382 -0.9172349 -2.363364 1.3261474 -1.5203688 9.38121 -1.9223944 -5.82993 -4.936131 -1.8489082 -3.4992814 -0.7742941 -3.5291252 4.888105 2.5209773 -1.6883419 -0.57396317 -3.7711253 4.704297 9.273315 1.5418128 -2.3948972 4.416177 3.1826658 -3.2524805 9.808815 -5.9409575 -7.4869013 -2.8772826 1.5612341 -5.8617244 -2.487507 -2.5389829 1.6322885 1.5609326 6.5806975 -3.478074 8.001876 -2.8833086 -4.2207847 -0.2260695 0.97759235 2.544077 4.0846486 10.178872 -0.064493075 -2.8680751 3.4978113 -5.136779 -7.7012815 1.7082497 -2.2063653 -0.16107586 7.583418 0.38768896 -2.339602 -2.2884846 8.572411 5.5750527 4.262395 -0.40709502 8.580606 -1.4804596 1.1232324 -6.8769264 4.0295725 -0.7975743 4.6476207 3.8186836	20-hydroxyprostaglandin E2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin E2(1-). It is a conjugate base of a 20-hydroxyprostaglandin E2.
2762	-0.9973575 2.536304 -3.594932 -1.4172623 -0.47547513 -4.9212174 -6.2493515 2.9628747 0.66601086 0.3680683 5.19616 -7.9668803 -1.2813995 8.666958 2.907125 -1.4335234 4.8943357 1.2039983 -8.557977 4.3691473 -2.2775962 -4.064743 -3.0845468 -4.106104 -0.7321715 -1.1635617 -1.5023358 6.1795015 -1.4078441 -3.6674736 2.209196 -2.0375726 3.7970874 4.746446 1.4117573 3.239944 0.8829455 3.216055 0.3214635 -2.014722 -2.8823814 2.464616 0.46246925 -3.2987125 0.29100037 -1.6906239 5.5225496 -3.8995385 0.8551337 2.202769 5.0126863 -1.616432 3.677859 4.9723587 -0.55322534 0.6083998 -4.390141 -3.2706184 -3.3052006 -2.1149063 1.0190263 -3.6271558 -1.9548181 4.6335115 -2.143489 -0.3386098 2.3312078 1.6165342 -0.36372158 3.0587046 1.7414912 -2.6709838 -0.76732683 -0.7921768 -1.4222084 -1.3811489 -4.2525043 7.881285 7.048134 4.5358725 0.19859105 -3.437631 1.120677 3.356796 0.17646651 -1.2615842 0.12669632 -1.5023746 8.9241495 -4.5960073 -2.7364082 -2.6960943 -0.41136196 -1.3717958 -1.6539326 1.8578932 1.1173586 -0.82655174 -2.5421836 0.99292415 -0.5779635 -5.315281 -6.396841 -2.0809505 2.7604966 1.7008809 1.624695 -2.090244 0.07146418 3.118148 -1.1020924 0.05678446 -2.927846 -1.3393898 6.0523586 -3.6028233 -0.6131652 2.3316114 4.7432942 6.354737 3.1827343 -1.0625223 -3.406343 0.7478575 5.3465323 -5.4413495 7.4885583 6.2764797 -1.3641922 2.888129 3.1525745 1.7057455 -7.921001 3.0226026 10.206186 4.398526 1.3388109 -1.8410819 4.4121165 7.376641 -0.97513807 -0.95468247 -1.0439401 3.6933167 5.473012 -5.609049 -2.6676145 2.2322333 -5.368193 -0.27013668 3.6443837 -1.0905102 -8.898466 1.0029651 -1.0581155 -0.17413034 5.3889008 0.71668464 2.449866 -5.30022 -4.44651 -0.7651023 -4.0562205 -3.002113 4.896231 -5.626828 8.654023 3.4731264 -3.1029847 -2.6413403 0.8459984 1.2269841 6.5898337 -0.947312 -0.058291502 0.18900052 3.1657686 3.124615 -1.9804901 2.6348534 2.4646575 -1.0749942 -5.4948254 -1.6702437 3.7312577 -0.11401123 -3.173164 3.056261 0.14652298 1.3546647 5.995924 -1.8831708 0.22887123 0.7246117 -2.8317077 -1.7308726 2.372354 -2.0251577 -0.53912324 -0.3378084 1.7865887 -3.5582983 -0.19517446 3.0178924 -0.67674005 1.9364891 1.2823294 -2.5606055 3.9167867 2.3020375 -0.35787106 3.23484 3.0805664 0.55605394 5.499521 2.604539 -0.3628963 0.80921817 -3.4615135 -0.7525898 2.6627836 -5.338194 -7.318138 -2.3986666 -5.1829205 -1.5165201 3.5180721 -3.2042146 1.5672588 -3.58691 2.4469051 4.6001234 2.2406638 -1.8887826 -0.88665336 1.5129218 -0.843148 2.365533 -1.2625222 -1.3299776 0.8547426 -7.632478 -6.726293 1.8451539 0.7153019 -2.7374995 5.4656076 2.1128771 -5.4272943 -0.6856677 4.966154 4.4100075 5.2130847 0.39653462 -4.9352345 -0.4277432 3.7457669 -4.383757 0.40274844 -7.318731 -0.09314655 -4.9768553 -4.2791004 3.8145177 -5.858763 0.2807253 -2.1733274 0.8013846 1.0026777 2.9451497 2.567493 -3.2399247 2.5970984 7.4016557 8.678621 -3.1542437 0.9403176 2.1749299 -2.3626812 -1.5470024 -7.413305 -1.9076635 -3.0041819 5.488341 3.57716 -2.8844154 1.750817 -2.0011914 3.2846162 0.03440088 2.8081632 0.28359142 6.555313 -3.5071955 3.0228708 -6.1622334 0.6569336 -0.21770048 1.4244161 4.3853364	Cinoxacin is a member of the class of cinnolines that is 6,7-methylenedioxycinnolin-4(1H)-one bearing an ethyl group at position 1 and a carboxylic acid group at position 3. An analogue of oxolinic acid, it has similar antibacterial actions. It was formerly used for the treatment of urinary tract infections. It has a role as an antibacterial drug and an antiinfective agent. It is a member of cinnolines, an oxo carboxylic acid and an oxacycle.
71464648	-0.2773427 2.8938117 -1.1927781 -7.2555575 -2.4708672 -7.155392 -0.19609156 1.9405373 -3.4659078 0.078606784 3.209516 -7.8943534 0.53603506 -1.7390026 -2.1140919 -3.7919986 -1.4943169 -2.5878165 -7.3994365 3.9270632 -7.876885 -5.16338 -2.214091 -6.1729193 -4.0364566 0.98955464 4.0551295 4.3560843 -3.1666756 -5.8736 1.6168919 -3.2746952 -1.183418 6.514994 4.357348 4.7796006 -0.88586307 3.5891066 -1.4967382 7.659557 -1.8433347 -0.3393781 -2.6354077 -1.9324813 -8.356772 -0.90452945 1.2426962 1.540628 -0.9518019 5.5615606 5.50208 2.4848747 0.2022372 4.0751076 3.1794007 -0.23297486 5.397149 1.0721126 -0.89754313 -4.1083765 -0.9309324 -5.543099 6.9739437 6.003001 -4.8223104 3.0056329 5.857515 4.061469 -0.537798 0.07041809 -0.062241107 6.6478753 -8.054354 -1.3884623 -3.1453884 -0.9638051 -4.631667 0.2409597 1.7912887 7.183597 -5.7899294 -1.8913956 -3.3770783 6.161205 4.505902 -4.4363613 -0.584832 3.3046112 6.455121 -0.97654134 -2.7074437 -0.41112733 -1.2361218 3.7142797 -0.9696847 4.0453186 0.55504 1.0834069 -3.7426565 2.388852 2.7851338 0.4110253 -2.4312246 -2.2890286 0.033495262 -3.2725294 -4.25268 0.31932798 -2.3827717 4.292533 -4.3637276 -5.2793 -6.4197936 0.64670825 0.89300394 -1.4461406 2.3803816 5.29276 0.970196 5.4306893 2.203949 -0.06065831 -3.5314307 0.6976726 2.1526945 -6.5553493 8.521693 7.8344474 -0.73512477 1.0276624 9.680985 -0.26517445 -5.6773953 4.2278466 4.4444065 -2.3012183 -2.4764237 0.88135135 10.818965 -0.08751402 -2.691884 -3.030205 -0.5490618 4.2199802 6.2013617 -10.050936 -2.3531528 3.5619364 -4.8114896 -1.1776713 0.46587694 -2.2172701 -5.735914 4.4163437 0.3220837 -1.8600365 3.7782164 3.9675727 5.0248675 -3.5303388 -5.8847346 0.2515298 -2.3009129 -6.1049175 0.88048404 -5.0308633 8.4662895 3.199058 -3.3516648 -0.21906605 -3.3851697 5.8716445 1.8348489 2.1523252 -1.7774435 -3.6968825 8.601289 8.308778 -9.107935 -10.976172 5.198915 -1.0731343 -3.4305265 3.2405355 5.4086723 3.0857434 -2.8171713 2.219306 3.0798953 6.3400836 5.5127835 5.6863666 2.157934 -5.2441773 -0.25901774 -0.8385512 3.8323066 3.3401392 2.067759 -1.2950406 -3.1944897 -1.0315061 1.3620543 4.605944 -1.9380115 -1.266769 4.931962 2.11927 4.201227 2.5621417 2.6823962 -1.0850492 -0.7598561 -0.5070602 1.2832818 3.487921 -4.8816733 0.09195277 2.7706587 1.0490053 -0.7474582 2.3265917 -3.6957123 2.3851385 -7.733632 1.0919161 -2.391383 3.26682 -6.562598 4.903173 0.7535881 3.8511844 -6.704473 -4.0588818 4.5012717 1.5296961 3.2616339 -0.45747566 -1.1510082 -0.42630833 0.97794986 3.0875208 1.1432279 -0.5891584 2.1651294 -2.3765407 -1.7374583 -0.8751136 -4.387938 0.5334276 6.3622155 2.1504524 -1.3446817 2.7888696 -3.2120287 -0.11608999 5.2077136 -0.92147154 1.9283676 1.1669768 1.3448207 -4.5549397 -2.1606448 1.330303 1.4732773 2.627536 3.2386556 3.112328 4.734479 -3.1521525 -1.2046224 -1.8069272 1.1580832 3.0672493 6.066859 -2.541536 -0.15437964 1.7986933 -2.1665716 -1.8296599 -5.9497256 1.7284795 -0.34704217 3.5170197 6.3276277 -0.10134033 -0.6108182 2.2090857 3.630233 -2.0636022 9.303262 -1.0705551 5.360918 -5.5407586 -3.5534797 -8.075652 -0.89366734 0.96100014 2.8147478 2.8197904	Leu-Val-Gly is a tripeptide composed of L-leucine, L-valine and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a glycine.
51351778	4.383517 5.3559403 -1.8701855 -15.0555315 -9.122297 -6.98945 -9.837409 5.5146055 -9.799494 15.218859 16.626104 -8.844048 13.767892 5.75151 8.230377 -13.152282 9.838902 0.500042 -21.395224 -7.917703 2.9862657 -9.005279 -6.4221306 -15.932449 -9.127456 -2.2909436 9.815845 28.832235 -7.727881 -13.037631 -3.4294891 0.26321226 1.1206844 3.4506884 19.34934 9.233876 1.5281745 4.9580784 4.168381 0.8387881 11.622582 -4.718303 0.107186824 -10.709093 -9.687612 7.868827 -1.4444822 1.6593395 -1.2340821 4.213462 12.808683 -3.3600125 10.357415 13.204645 6.3699217 -3.9386215 -6.479015 -3.0689335 0.5288936 -11.748967 9.963523 -7.8623457 0.27464843 17.206585 -7.355475 7.1647873 5.5971956 -4.498065 13.016429 -4.880947 12.321927 4.7475314 -21.019543 2.1488123 -6.645509 0.420114 -13.612589 6.287572 7.966768 -3.8203363 -10.027776 1.7147804 -4.3638735 12.394339 3.4164035 -1.0233696 -2.577292 -7.1099825 10.630495 -3.2567422 -0.8550259 5.0692554 15.81793 3.4009035 -0.9888675 -0.5829557 7.1045966 -0.3256003 2.9338174 -2.7571507 6.9984603 -3.4340684 -10.917695 -5.745387 -7.6555834 9.72035 -2.8369486 -2.0500228 9.628584 6.5734844 -4.722797 4.807906 -20.860525 -7.522879 -5.217204 -8.082888 -8.869969 10.590132 9.69081 20.872892 15.422974 0.5142138 20.71276 6.7754264 4.982112 -25.847609 14.547745 14.328793 -3.8370094 14.32889 8.41262 -3.4991436 -16.661224 10.302586 13.774047 -5.7210693 -3.4316993 3.8075104 30.777977 16.571371 -10.0743 0.03938464 -0.5525079 11.897783 10.431921 -39.71604 -7.0243807 5.6943665 -19.876007 -0.19107904 -12.205115 -1.4302382 -23.487679 12.437845 10.165156 -6.9582233 4.0033674 18.635172 26.479586 -10.215983 -23.073439 9.686884 -0.49420282 -15.3035345 6.5523067 0.9065138 1.2806104 20.108913 -12.254153 3.7250366 4.849905 20.705677 -3.5660367 9.773438 -10.546478 -3.1130905 19.625933 14.811497 -8.856812 -9.213976 2.2229927 0.2083681 -15.287897 -2.4777722 10.805916 5.0602236 -13.095077 1.5789587 -1.252094 2.742165 3.2645264 20.681644 8.685552 -7.1912336 7.0919113 6.010761 15.6831875 -0.9809632 7.7924504 9.5383 3.025326 3.428899 5.059623 6.931879 -3.9919853 -5.710839 6.0822973 -9.514988 7.072496 -2.3562098 -9.757129 7.7893004 4.612112 -14.385755 9.460244 -4.6891913 6.5169983 -5.0915785 10.981195 -2.0885315 0.6735417 17.730833 -12.464192 5.999386 -19.093489 12.713729 -6.632063 4.6842594 -0.0072204173 7.8107805 2.4231715 5.4667306 -5.2115965 -10.851358 5.7830815 -0.3453568 1.9578733 -11.603319 -9.84882 -16.989853 -4.447924 7.113576 0.89045054 -7.348406 -5.256404 9.878134 -2.5212922 1.1194164 -7.9051037 14.963598 5.0871716 0.4057131 1.2652578 2.372961 2.734204 -7.2739835 9.731416 -5.6631026 -6.398315 -6.1681147 -1.9083409 -17.073982 -9.517743 -0.46854222 -1.8740921 14.309117 10.198895 6.71262 9.153837 -4.126485 -9.114346 -6.9264874 6.0364103 7.953592 -3.9713387 11.518687 -1.306009 7.7032223 8.053093 -0.8493798 -20.961586 21.38424 -10.1349745 -2.7495816 8.903463 0.24546605 -1.9454883 -0.8738569 16.645916 14.820377 14.281801 7.6396127 6.4640813 4.63773 -3.1185975 -9.246782 2.244691 8.204414 5.8564506 3.4831128	15,9'-di-cis-phytofluene is a phytofluene having (E)-double bonds at the 6-, 12-, 14-, 18-, 22- and 26 positions and (Z)-double bonds at the 10- and 16-positions.
86289790	1.8996677 3.888439 1.1833131 -5.9162908 1.4075998 -8.272749 -1.4899495 4.9389286 -0.28338438 3.8504415 2.5109277 -7.100702 -2.7535448 0.48548895 -0.22202766 -2.1832857 1.3307086 2.4830143 -14.820235 2.957406 -6.2868814 -8.861226 -3.308341 -12.40664 -5.0590453 7.490658 0.5125596 9.670746 -4.159904 -5.360463 1.1987505 -3.9092188 0.96067727 7.530178 10.693108 5.088782 -6.0301805 15.518388 -3.012811 5.4922094 -6.714443 -5.693437 0.6018958 -0.7189635 -8.595616 -1.0445784 -2.109201 3.4248176 -0.24944454 11.169083 7.051222 0.7681967 7.543674 3.7972167 7.701183 -4.950762 -0.09914985 1.9979925 0.3471219 -2.2969368 -0.72505736 -10.322189 0.69036233 12.960219 3.2285917 -1.1473074 0.09141568 0.78698504 2.8328247 -4.9323645 -0.028808445 0.4380572 -6.8700266 7.0961576 -0.8498041 -2.383067 -5.77611 8.494153 0.9496114 2.6743035 -9.909442 -4.6406 -0.03964585 6.2614875 3.7578456 -2.2521303 4.341102 2.6063251 12.126229 -6.2892447 1.2084552 5.9318213 5.109255 -0.39109132 -0.37258163 -2.37354 2.8993175 -1.1889387 4.5470233 4.371794 7.0894375 2.9282591 -7.406388 -1.7413121 -3.226225 6.865757 -0.35804075 0.26105362 2.760103 9.960556 -6.4953423 6.4022756 -4.277776 -1.2885334 6.0063334 -4.5772467 -1.3004146 4.598484 7.4600105 9.605164 11.1186495 4.4175086 -9.991234 -2.1862655 4.524815 -18.194159 10.095289 9.590947 -3.8014731 6.535115 8.822184 -5.4526978 -7.971454 7.808794 11.492356 -0.17898986 6.2828918 2.5920253 14.959445 3.9592466 -8.296469 1.4271166 0.41013974 5.4137473 14.472129 -13.6862955 -8.150607 14.828185 -10.82363 2.3737314 5.8612967 1.388874 -7.6226397 2.6357484 -5.611791 5.433209 11.269714 11.697794 17.317451 -2.3952982 -14.519424 1.7128999 -7.7082357 -5.772698 6.2687078 0.32074437 13.012674 11.300183 -7.2549343 5.6078916 6.2650704 9.911942 0.7479303 -0.19899264 -2.888929 -1.0401913 15.372235 7.8335814 -11.358315 -10.464917 -1.0285627 1.0374016 -7.905641 1.6599795 6.8473406 3.271894 -1.9674332 -2.3191085 4.8113704 7.525417 5.3790317 12.398087 -1.5968522 0.016808527 -0.5967103 3.705953 1.2565724 6.6412587 5.924531 2.3923225 -6.5825877 -0.47562674 5.1819453 7.8605804 3.0112216 -7.529248 -0.14723657 0.07628565 -0.8591541 2.8843522 -1.9424869 -1.4778731 0.9987646 -10.035724 -0.031416 1.6747864 -6.42081 -1.928478 7.3594985 -4.6764154 -3.324763 4.320009 -4.9368744 6.545977 -16.249882 -1.2629731 -7.246398 1.7267635 -3.9886575 6.6865206 0.34068322 1.7904443 -3.9605494 -2.9474843 -1.4203233 1.1991067 13.237259 1.0466328 -7.361201 -1.461555 -2.0076225 -3.6141424 1.3699441 -1.3219937 5.368069 2.7122364 3.1737108 -3.6325674 -3.8347905 3.5513082 6.9246173 -0.28437257 -3.1866558 3.6622427 2.6548393 0.24233702 6.108368 -11.258291 -7.6949816 -2.7556317 -2.503276 -6.42584 -0.46281692 -3.7146246 4.5965176 -2.112117 2.7115803 -6.1005383 8.528482 -3.0364032 -5.4860516 -2.33049 2.6236317 1.5251142 4.90578 12.411081 -4.4675035 -6.8357544 5.798235 -2.4765565 -4.710376 -3.0650537 -0.6418865 -2.8657012 8.149906 -1.3837523 -1.3561921 -1.7666436 9.484102 5.1619396 6.9995327 -1.4745144 10.688524 -0.29533875 3.3914719 -11.091974 4.8421617 -2.1234832 6.2111106 6.526516	Oscr#30 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 17-hydroxyheptadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 17-hydroxymargaric acid. It is a conjugate acid of an oscr#30(1-).
50986166	-1.3405845 7.2481027 -3.6968255 -0.02439927 0.0076531023 -5.25079 -5.8194847 1.2532768 -1.9181318 -0.120956786 2.0809615 -3.7257156 1.2315595 4.3132977 2.8521278 0.29223195 2.4327424 3.303651 -4.8193693 3.2570038 -2.826749 -0.5730427 2.2918239 -5.2585387 -0.0334325 -1.869818 -1.2281477 3.1552365 -2.4307308 -3.971476 -2.0407245 -2.4948 3.480628 4.413911 -0.8132323 5.4835033 2.5376356 1.8165735 -0.995571 1.4953752 -1.0836971 2.9611976 1.7024679 -4.7541513 -1.4354181 -1.7816126 4.473396 -0.058817565 -1.0708356 0.86020446 5.440301 -0.4521575 1.572954 3.271746 -3.0176995 -2.6354566 -1.8235092 -4.4452553 -2.9534283 0.091747254 -0.10776131 0.45614392 -1.022369 1.639931 -1.8639181 1.1742784 -1.3634021 3.5710123 -1.772277 0.5265405 0.42478737 3.1709003 -1.984953 -1.6660695 -0.34873152 -2.7667022 -4.005106 5.1909094 7.0726695 7.9807444 4.5570254 -3.98003 1.6767303 3.1803484 -2.303746 -1.7951683 0.673221 -1.6689578 4.028986 -0.9811318 -1.2569405 -3.7610483 0.160399 2.3095808 -0.22884649 2.9729717 0.28874433 -1.1130072 -6.4365563 -0.9851505 -3.4340835 -3.5201602 -4.644056 -2.0879076 4.495967 -0.0825374 1.8680243 -4.4961615 0.48935792 1.2660649 0.35660765 -4.582966 -4.060393 -1.6462297 5.6918736 -1.958355 3.4501998 0.0033862442 0.31987333 4.295321 1.852704 -1.7954955 -7.1645837 -2.6998963 7.9157066 -4.5948935 4.9146147 2.0469866 2.4263504 2.1048744 3.5866954 -1.0973082 -6.4077353 0.9784355 5.5553513 2.9661686 -1.7428173 -5.138703 0.54280376 6.0214367 -1.4284642 -1.5172331 -0.643932 2.1727803 8.099516 -3.0044506 -2.2377353 2.8575811 -3.1443667 2.5576432 6.5619135 -3.0459383 -11.315419 1.1333883 -0.42454642 -1.3919896 4.8287764 -0.35606855 0.34171104 -6.0980678 0.37138492 -0.83201957 -4.8256555 -0.24382932 4.214784 -2.2878575 7.98596 3.3030005 -4.6998816 -4.4669433 -1.6900612 -1.5202599 6.0104084 -2.2084494 3.9939175 -2.0474725 3.3483586 1.6459477 -2.8174138 2.756953 5.2846637 -2.6207957 -4.253272 -2.8069115 3.5064125 -2.6775951 -7.2863555 4.0440426 -0.21347271 -0.46873 6.94002 -0.41404936 -0.694654 -2.3494456 -6.006887 -1.3346614 5.1464615 -1.3708506 -1.264731 -0.9553347 -0.87023544 -7.7549434 1.0795889 3.8862603 0.65607905 1.4279153 2.9038644 -4.226511 5.742611 3.184763 -0.35153478 7.7872734 2.6013596 0.11586126 6.7952323 -1.0001978 -2.3139756 1.042344 -0.0528332 -3.6591723 3.5609822 -7.3831396 -5.1081724 -4.1876507 -7.7622533 -1.4238199 4.5752974 -1.920144 2.0743945 -3.3422196 2.2763693 9.355115 1.700542 -1.9375614 -1.4329741 -0.31509405 -1.1730969 0.9560241 1.1622343 -0.8244441 1.4639894 -4.9325614 -3.4629264 1.8469816 -2.0126565 -4.991686 3.2699935 1.6182367 -3.2536829 3.119479 4.7954926 5.423801 1.3956499 -1.9822402 -3.6369739 0.4722415 3.4511015 -4.2725544 1.1586648 -5.94667 -0.5183499 -2.77873 -6.561626 1.3133506 -6.9372783 -1.8652129 -0.31212908 0.37757355 1.2025539 3.0487854 3.2310576 -0.6222963 0.7607032 7.9528265 6.329119 -3.7827437 3.359369 4.9841814 -0.785568 -1.8456154 -6.3456554 -5.735166 -3.6280203 5.896591 3.9234269 -3.08178 2.229892 0.55866176 3.0561285 -2.0905588 1.281659 0.6498681 6.481711 -2.3553472 2.5266092 -2.5609787 3.1349747 -1.7875388 0.9218497 4.138724	5,10-dihydrophenazine-1-carboxylic acid is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at position 1 by a carboxy group. It has a role as a bacterial metabolite. It is a member of phenazines and an aromatic carboxylic acid. It is a conjugate acid of a 5,10-dihydrophenazine-1-carboxylate.
5280595	0.5834959 2.6218038 0.11527091 -1.6924798 -2.7612228 -4.740795 -0.87409073 1.3132056 -2.4400015 2.5807636 2.9684374 -2.8928704 2.0454087 -1.4106148 0.25978833 -1.3856561 2.1253326 0.6103199 -4.568986 2.6780698 -0.96787626 -3.7040534 -0.50779724 -5.2636857 -2.3202863 1.2638519 2.493224 4.67075 -2.2899828 -3.7297838 -1.9734408 -1.700494 0.4598399 3.201006 3.1278007 3.748724 0.21894938 3.1602254 1.2870641 4.750327 -1.4835962 0.70149785 0.07729781 -0.28403738 -3.0537403 1.7099887 0.046906248 0.06863296 -2.2851143 1.0158501 3.6218433 1.5305206 0.50038487 2.51971 1.895468 0.4407484 -0.6352879 0.9532887 0.82784486 -1.2338977 0.651992 -2.306472 0.24060479 2.8598218 -2.9078703 1.7682428 1.9595062 1.3916044 1.9603537 -1.3409996 3.2245126 2.5698004 -3.5257573 -0.41597855 -1.3912996 -1.5632137 -4.0050945 1.2157657 1.5566291 2.6441424 -2.4743052 -2.936368 -0.32967526 3.0765646 1.9394468 -2.3597353 -3.18877 0.98586065 1.6133906 -0.76799417 0.016758904 0.3508879 1.8360829 2.795256 -1.3200922 0.038099326 0.83628637 -2.5321932 -2.8023705 -0.58764905 2.0799732 -1.0427074 -2.8901305 -2.3150933 -1.3889205 -0.13365045 -2.10359 -0.27363205 0.5619122 2.4268188 0.017739967 -0.834649 -4.1852694 -1.8277196 0.8180294 -0.48742044 -0.3771175 4.0585856 1.4331353 3.3402295 1.6962097 -0.6516876 0.35245016 -1.6405612 1.2605054 -3.0453377 4.2218347 4.445487 -2.3329072 1.7439781 2.0827575 -0.74231803 -4.26092 1.9102199 3.2465284 0.2854064 0.40999457 -0.6316786 6.648123 1.7114311 0.22678265 0.2292027 -0.4883149 2.894687 4.260379 -6.5266285 -2.4831655 2.8998222 -0.39055055 0.41105008 -0.40083665 -1.0096172 -3.0607564 0.061181672 1.4755919 1.0060862 3.1902428 2.087616 4.3605704 -1.5426714 -5.5225177 1.9162911 0.58513296 -1.9731189 0.8703183 -2.2951834 4.727691 3.9317381 -2.9684591 0.35324928 -0.43855 2.9589407 1.771582 1.0638831 -0.24961343 0.35349342 4.9871173 3.0563734 -1.8624432 -2.451777 2.3915555 -2.2360144 -4.7117634 0.5619354 1.8426874 0.81565815 -3.8705966 -0.012689233 0.2666628 0.8120549 3.5302799 3.1731193 2.8292763 -1.0473313 -0.35158393 2.326543 4.6150484 0.69881296 1.4631388 -0.43037987 -3.1264584 0.04148367 0.746687 2.2302115 -0.8861269 -1.8545543 2.7264392 -0.90223753 2.7191532 0.81227314 0.6490018 1.4005018 2.3473659 -1.853253 4.4852147 -0.9743284 -2.4247754 -3.0287886 3.3262842 -0.3926506 -0.36310953 4.239468 -3.917346 2.5818453 -4.5599046 2.076335 -1.8416911 2.6842103 -1.5459423 1.7896144 1.5301338 2.2540438 -2.2488756 -1.53056 0.16151386 -0.551723 1.8729842 -1.7931838 -3.8219926 -1.9409853 -0.3582071 0.3416273 -0.93717223 -0.17790271 0.24873021 -2.2047694 -1.140868 0.20918304 -2.6629524 0.8558498 4.1008034 1.3114396 -1.6199138 1.3212581 -0.46209115 -1.0759847 3.7537274 -1.412223 -0.46523553 -2.1718943 0.37920746 -4.1225514 -1.1880888 -1.9862565 -1.4182909 0.99436295 3.8739395 -0.43235186 1.6610311 -2.5828424 -1.7900302 1.0360637 1.9659759 3.1662748 0.5151725 1.7082291 -1.7323238 -0.6741932 -1.0846777 -1.0421839 -3.3869824 2.7131293 1.0176368 -0.69229114 0.23781158 0.33883834 0.9752858 0.067991 1.3087653 1.3024173 3.8638024 -1.4573663 0.8461024 -1.0858299 -0.15592349 -1.5152591 0.94641244 -0.23766175 3.4716008 2.194462	(Z)-5-oxohex-2-enedioic acid is an oxo dicarboxylic acid that is (Z)-2-hexenedioic acid in which the hydrogens at position 5 are substituted by an oxo group. It derives from a 2-hexenedioic acid. It is a conjugate acid of a (Z)-5-oxohex-2-enedioate.
91828213	-10.310896 8.3665695 -18.369654 -1.8412113 -9.02954 -18.243896 -10.550898 3.2585385 1.6731901 9.932585 11.329728 -21.292034 -4.2461123 24.028503 3.2529218 -2.8155375 17.357933 3.8194087 -30.865692 15.8181305 -13.750339 -18.181759 -13.970285 -10.210297 -7.0921454 -3.8065467 -2.90069 23.240135 -4.470694 -18.776749 4.478208 -11.086399 7.515441 23.023243 17.462385 7.1947827 -0.99695265 0.44950998 -8.009892 -3.1966615 -6.611965 14.273691 6.7335634 -5.84669 -12.601861 -11.013451 19.144604 -4.039768 2.9753127 11.740739 19.478569 -7.6774664 13.752109 8.868109 -3.1829 3.0278358 -9.342458 -2.6235225 -14.438058 -4.6877594 4.9859896 -5.055707 -1.8015693 20.400919 -12.705995 -1.6605945 12.188558 15.709244 -2.403076 5.0864534 -5.1972594 6.045281 -17.914267 -5.765171 1.0705535 -11.512294 -22.057505 26.471426 21.243965 24.077326 -3.876712 -11.869231 2.9375641 19.40098 -0.95556116 -5.4247727 10.752449 -8.848926 33.61927 -18.961481 -9.899464 -10.696853 -2.6454954 6.834064 -16.316551 17.292948 3.2220616 2.319905 -10.148457 -2.6991682 0.16881774 -20.50442 -25.107944 -2.646954 23.670153 2.769012 -0.9357042 -15.558153 -10.310919 20.242304 -11.866618 -9.127279 -15.712599 -9.464578 28.920841 -12.98325 7.375023 6.074899 14.609459 19.422243 2.383946 -5.091325 -15.904966 -1.3691455 27.586954 -26.33024 35.477238 19.06956 -4.0313954 17.90459 15.383241 0.06316661 -33.614117 16.156996 35.656006 7.2556734 9.052653 -3.0960112 14.51603 25.183693 -3.735936 -7.2783947 -5.3633904 14.641554 26.29678 -8.051457 -12.548635 20.168346 -21.891981 -5.3929424 16.005417 -8.871161 -41.251213 7.1861663 -3.9710298 -10.659853 20.341726 5.105472 9.710802 -26.046183 -14.433221 0.10233472 -30.767382 -4.6728363 6.167072 -18.726746 43.429607 20.34477 -19.05844 -18.977495 -1.9578441 8.957625 25.519596 -0.3303727 -1.0177697 -14.845548 10.192701 19.319706 -11.88462 8.856878 6.350317 -0.20211475 -17.682093 -8.874336 12.950321 -10.526945 -12.782814 17.946524 1.938901 2.1521237 27.540316 1.1926482 6.5092688 -4.0397434 -6.768905 -0.2318755 9.358179 -1.286 -0.02017283 4.212863 6.7838607 -22.802256 6.1982155 18.870556 3.062564 11.484813 9.801981 -13.297171 11.355191 7.1675153 10.988923 7.2417803 7.3879814 6.878942 12.608734 15.120683 0.10936097 2.670957 -14.782752 -2.5345562 14.1584835 -31.207802 -15.093611 -8.07348 -26.03718 -8.463984 7.653784 -11.114481 -5.6930175 -6.2475786 4.378457 16.31546 7.6235437 -4.8226376 -2.1680884 3.7864165 -1.2699037 1.682479 0.05950328 -8.85214 -0.30554616 -21.064604 -17.835102 1.6678766 -2.1659427 -9.390718 12.61597 3.245486 -13.9730015 -4.740796 23.305246 17.465244 3.4477754 6.128289 -15.198129 11.376539 15.5278225 -16.170229 1.704675 -13.560917 -9.309205 -12.694518 -26.947891 4.5542135 -19.521788 -3.2873561 -3.4505224 8.003694 14.136492 13.680757 8.238957 -15.557217 0.9093424 24.92649 27.1996 -15.64845 5.568145 9.220716 -11.052361 -11.367935 -32.398758 -11.69813 -13.012273 24.138968 13.049744 -14.977379 -4.2186213 0.6568514 18.966385 1.1461385 6.7783003 -11.903482 32.315643 -10.334205 1.7466829 -29.876526 5.80838 -1.2047753 -1.605927 13.291395	UK 65662 is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a peptide antibiotic, a hydroxyquinoline, a heterodetic cyclic peptide, a dithioacetal and a cyclodepsipeptide.
5492889	3.1552844 5.636063 -3.5413957 0.97169375 -2.5931678 -6.9816103 -6.7192316 -0.46586794 2.115663 5.035875 2.926484 -5.168146 -1.59229 10.730032 4.24471 -0.2031469 7.5793037 -0.3347097 -7.148353 5.9115195 -4.0167685 -3.175839 -5.5707974 -1.349286 -1.8564379 0.9268533 -0.38197735 8.505173 -1.6639469 -2.5318456 1.3664417 -2.63671 3.2659905 4.969902 5.488965 -1.815618 2.8376682 4.8600426 -2.1483622 -0.15032458 -4.4417505 1.4156282 4.376006 -3.8820617 2.4233966 -4.053183 5.4029846 -7.0220203 -0.46223655 3.2084928 5.505747 -3.3489068 5.6466684 -0.08525065 1.2179663 4.879999 -4.9074287 1.2449843 -4.6784496 -1.4827818 5.1372843 -4.5336323 -3.7821329 7.427684 -1.6243899 -2.2710428 -0.48398215 6.483159 -1.7679218 0.10556255 -0.06632907 1.1060818 -3.5095978 -1.1989479 3.3085377 -4.178147 -1.9811133 8.804076 7.6307907 7.9407167 -0.39913622 -2.4699612 -1.6801885 4.1504726 0.18802463 -7.153362 3.2810814 -2.990596 9.879074 -3.0518267 0.96095186 -3.168804 -2.3999038 0.55177534 -3.2899888 4.595989 -1.6894339 1.7863692 -4.357772 -1.295615 2.1400769 -8.101277 -9.989062 0.82630605 5.9766197 2.6288528 1.7331396 -3.981708 -1.8793766 -0.644221 -1.5585935 1.2155615 2.6061265 -1.6083759 12.154752 -5.89092 0.40543044 -0.60411006 4.8222413 4.931731 2.4869478 -0.13638854 -5.122991 -0.08485554 7.031611 -8.023702 8.668736 3.5318565 -4.622822 6.4274855 2.8042526 3.6036103 -8.877627 3.0680282 11.669117 3.3748264 2.5567157 0.5960443 2.5996559 6.967018 -3.4352608 -1.1941775 1.3036443 2.1271062 5.8681383 -2.36254 -4.3150024 3.7778904 -5.4290333 2.2811823 4.2130833 -3.7636552 -10.441596 2.2917688 -1.4739556 0.9243385 7.036304 2.3038893 1.7281084 -2.7161355 -4.9964924 0.14253798 -5.9604344 -2.375178 0.5736276 -3.8573518 11.461609 4.9029093 -5.7800384 -5.0211215 -1.0518572 2.9267492 5.545563 0.16824667 0.20292884 -0.6864588 -0.04329805 5.040474 -3.1588855 3.2255363 2.4110413 0.62619853 -6.526746 -4.4357204 4.81583 -4.2066755 -5.2761264 2.3271208 1.4170681 2.8618789 6.590004 0.65587145 -0.100598454 1.7849357 -3.4120345 1.7382097 5.77009 -2.4246943 1.588666 4.2024837 5.376536 -7.144677 3.8057573 5.1860294 4.0241346 2.268492 3.7199745 -2.8428805 3.7554798 5.713375 -0.83664733 3.1680918 -1.0299413 -2.6267962 1.2071509 1.9453734 -0.25075907 -0.015935548 -1.0810425 -3.8786812 3.9909456 -11.5854025 -2.4171796 -0.17697334 -4.263337 -7.4751525 -1.1365281 -3.7626305 3.5087142 -0.11318627 6.444381 4.668011 4.786037 0.9818338 0.15922171 1.9366213 1.2467211 2.2043798 -3.0831847 -3.3949282 -2.2860541 -8.316727 -8.4812765 2.1241355 -1.0999136 -3.2888937 0.63641393 1.5692903 -5.8161635 -4.6704497 3.2324095 6.421545 1.9572603 3.7962284 0.48762262 2.868689 3.7759457 -7.56135 1.657996 -0.72777945 -3.9443247 -0.34374163 -2.9030857 -0.405815 -7.1439443 -3.2607932 0.5038081 -1.3098876 3.4247906 4.4603014 3.3156285 -2.4413395 -1.7239861 7.8277884 8.654014 -3.6107354 2.5715055 2.987688 -3.8581946 -1.7704272 -10.30673 -4.511694 -6.198766 4.590239 4.3722053 -8.269951 -3.6102955 0.10265298 3.9817054 1.8916322 0.7876505 -4.2628894 12.782682 -2.2076359 -1.430485 -10.209306 1.5996383 -3.127472 3.8011317 3.4382868	Morphine hydrochloride trihydrate is the trihydrate of morphine hydrochloride. It has a role as an opioid analgesic, an antitussive and an antidiarrhoeal drug. It contains a morphine hydrochloride.
25203187	7.6739383 5.5962853 -0.77358496 -6.279814 -3.9070034 -10.390071 -5.718849 2.8077083 0.95940125 10.507598 9.592897 -8.198951 -2.2198548 7.336893 1.7097327 -3.6337411 8.100149 -3.1863015 -11.718122 9.224482 -13.2589245 -10.99082 -10.783266 -5.878361 -10.744777 3.9030607 4.4770923 18.246332 -4.6215153 -8.216918 -1.0178553 0.093320996 -2.813589 9.996172 12.377134 1.4753423 -2.599038 8.630836 -6.089497 3.3802915 -7.435733 0.3925845 12.2827 2.1360548 -5.5550365 -1.9779859 5.447845 -2.6383154 -4.864207 8.565469 8.3340025 -2.7100337 9.002018 1.597183 3.8669994 6.4849505 1.3400223 6.7778287 -3.5726292 -1.5369626 7.528032 -8.332264 -1.6440711 11.128768 -6.0982313 -0.8723078 4.424111 3.8069038 5.866958 -4.4747443 -4.4902616 3.2674725 -6.8389835 -0.6169461 0.7989044 -7.7354097 -5.928862 10.326782 5.291655 7.027743 -5.0829735 -5.4484706 -2.6746297 8.822149 3.9963925 -9.393819 2.5743415 -0.794275 14.253991 -4.578212 4.6875124 -0.42460215 -5.4723763 5.113736 -3.6810563 5.9434056 1.9836578 -1.3503069 -4.6655397 -0.29495627 0.15544735 -7.0065746 -11.593207 0.540228 4.161354 4.2507586 -10.748174 -11.450375 -5.946544 10.622172 -14.5594845 2.5327563 4.7846613 0.23354656 8.208393 -5.848671 0.39616513 0.59272325 5.201995 11.894573 7.920355 2.0943635 -6.612087 -5.7410297 8.330255 -13.73547 13.840747 5.8037076 -4.6868424 9.457914 7.725475 -0.39422756 -9.951434 4.8129797 7.6933618 1.2080098 9.308992 2.441983 13.016005 6.9787064 -8.058133 0.6814903 1.5378581 6.700247 4.978869 -6.9912124 -6.7302494 9.641027 -5.62285 0.47265086 -1.6958853 -3.0058227 -4.744367 -0.37942904 5.478649 -1.7991425 8.394704 5.305121 9.050356 -2.6258395 -12.573844 1.9160018 -9.567059 -4.5584188 -10.689489 -7.045083 11.145675 2.6524718 -8.761542 -1.7368389 0.0073084533 4.746368 3.0203893 2.2337556 -3.0313444 -3.3504398 4.5334277 13.900828 -4.4068856 -2.5385163 0.13769445 10.595469 -7.673021 2.595603 7.02134 2.6864748 -0.5657208 -0.21816552 4.8062015 6.8167715 10.595719 11.816424 5.7677755 -6.144475 -0.47275823 1.1821396 8.284066 3.3518815 2.6136007 2.5222664 0.013490021 -1.4196485 10.128714 11.409011 5.113845 6.1086373 3.6811886 2.7385154 3.1827278 10.3127985 -2.13093 -3.5901012 -7.712356 -6.7066174 3.0143375 2.9419434 -1.4484364 -8.048448 -2.0495584 1.0214425 4.212122 -4.1975927 -7.489725 2.5175607 -1.1244409 -8.421822 -3.890217 3.8280466 -2.6409338 8.408375 -1.7688209 0.43111938 1.8852048 -0.8565023 4.3029685 4.1218123 8.027044 0.728747 -1.4258008 -7.210064 -3.3593616 -2.524445 -3.6440344 1.4093333 -4.771857 -0.6624464 0.99589306 4.4381433 -5.014782 -4.8697457 6.13138 2.383811 -0.7552569 3.3805163 -3.170335 7.9391575 8.555046 -6.8911295 1.0503826 0.91172135 -3.9513958 -0.90243375 -3.0683453 0.4730743 -4.544013 -4.3068833 0.5221705 -0.88528156 8.36583 -0.6395398 -3.878907 -2.454612 -0.76465094 10.271955 13.4539175 -2.158503 -0.4813527 -5.1695523 -1.4445012 -8.746943 -11.386896 -4.460862 -0.41834706 1.2325699 6.1175528 -10.337933 -9.644072 -3.5913465 13.563039 3.1110191 10.0078125 -3.0461226 16.10521 -2.0162952 -3.7699895 -14.932227 0.3481608 -2.3467517 5.988877 6.7986803	Sulfoglycolithocholate(2-) is a steroid sulfate oxoanion and N-acylglycinate that is the dianion of sulfoglycolithocholic acid arising from deprotonation of carboxylic acid and sulfate functions; major species at pH 7.3. It has a role as a human metabolite. It is a steroid sulfate oxoanion, a N-acylglycinate and a sulfoglycolithocholate anion. It is a conjugate base of a sulfoglycolithocholic acid.
64959	-1.8175275 6.5750933 -0.34615797 -0.15809108 1.1195917 -10.572392 -1.6147307 4.6495543 7.3140707 0.18645708 1.6453133 -7.703935 -3.1919158 11.147443 1.5384585 -2.0773976 2.590418 -1.6554644 -15.957334 5.8013077 -5.990891 -6.7555513 -7.395837 -3.5245762 -5.3847456 -0.4339722 -0.41138095 3.8831031 0.31641713 -4.8829393 1.2280254 -0.71289533 4.210707 4.372017 9.497037 2.3318408 -0.19172914 3.7059245 1.3954034 -1.69607 -2.305727 0.5201638 -1.9755218 -2.0492132 -3.841327 0.6419366 1.7216499 3.4819255 1.0598118 5.7419744 5.8015485 -2.24598 3.3809152 3.8571646 4.6969757 -3.0734074 -0.57819575 -2.0372148 -3.9231963 -1.5713675 -0.72500294 -0.90761495 2.4862123 1.6142219 -4.7121077 1.2094998 0.79709506 5.197692 -0.6554418 -1.8886788 1.2299219 1.5727701 -4.5726004 -0.17256913 -1.4531838 -2.0491574 -6.237056 6.756494 2.7990353 4.0268335 -2.7249005 -5.9190636 1.5672696 4.160546 -0.18736091 -0.12555453 6.4616294 2.8655627 4.1299825 -5.2804203 -2.0335045 -1.4632075 1.5147268 0.51284635 -1.8061101 0.101588845 2.035368 0.9500568 -2.1033547 -0.71320534 0.18707198 -0.2398491 -8.918719 -0.22879003 6.9392037 -0.7406788 3.1996088 1.5054115 -0.31476986 4.7859516 -4.0645704 -1.1709118 -0.109835014 -2.8448665 8.308147 -3.8848298 0.33118063 0.343817 7.0470986 6.3934326 6.572968 -0.34226575 -11.76787 -3.0746942 5.5795546 -7.73572 11.648481 3.5994337 -2.1521497 6.465513 3.102623 1.2133851 -8.596393 7.63394 14.975496 2.6056936 4.5485215 -1.1039689 9.386273 10.611395 -0.46105003 -3.338108 4.1554 6.3844037 12.145993 -1.8957616 -3.7194085 9.972896 -8.11652 -0.1301437 6.867428 1.8403066 -14.57935 0.16876501 -1.2040172 0.4859689 11.375657 4.2164054 6.8847413 -5.6470876 -5.431675 0.60636973 -10.056483 -3.268165 3.267758 -6.554225 15.985942 4.345117 -4.0889025 -2.1939645 0.7486757 0.5752243 6.932505 -5.4489326 2.0724287 -1.3798425 5.3944826 2.816796 1.8822951 3.614854 -2.1463904 -0.5035545 -2.413484 -1.5608943 5.2630997 -5.8948526 -0.86253154 -1.5386297 0.7934869 -4.245787 8.668135 1.8230283 0.29444957 -0.519618 -3.201301 4.1631155 0.14526892 -3.0176687 -1.5035038 -0.49488553 1.6886562 -4.4538283 4.025545 6.732925 2.3059 2.897427 1.043023 -4.6539903 3.7450445 3.8159063 4.0057683 2.9474523 -1.4523565 3.8538752 1.3335744 4.9986515 1.0632323 2.714387 -0.59826684 -3.2703345 -1.1131848 -9.110418 -3.3271577 0.82110363 -5.062835 -6.1443186 -1.9158831 -4.167657 2.727162 -3.9675632 -1.2487664 2.4882777 0.95622873 1.3484619 -2.6461463 -0.93795264 6.0229464 0.7549671 -1.2319775 -2.0474339 0.6522886 -6.86499 -5.1221175 -1.0189047 4.3685093 -0.048668664 3.0075915 -2.3860855 -1.5876707 -0.61638 6.1318884 3.8964365 0.16344444 2.156707 0.8847933 4.4842544 0.6171829 -9.364607 -3.2780316 -1.0044149 -3.0913272 -4.142539 -2.8692825 3.3671286 -3.005347 -1.0665557 2.6917126 1.5096655 2.6002517 -0.09218773 2.3791678 2.1678872 0.89982194 1.1406461 8.522186 4.2730436 3.0564435 -2.2356772 0.9918699 0.42029077 -1.1595773 -3.9435356 -1.5951192 0.8493807 5.3973393 -5.446473 -4.1082025 -2.6267638 6.292669 -0.1270633 0.9755244 -1.5123194 10.16131 -3.3103304 1.2330835 -5.5833445 -1.2085557 -0.9041409 1.5951235 2.1273277	Xanthosine is a purine nucleoside in which xanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of xanthosines and a purines D-ribonucleoside.
122198241	4.3594785 5.9751544 -4.175106 -0.44130915 -4.1904325 -5.871595 -5.748958 -2.0611942 3.460327 6.652856 6.3457932 -5.2093062 -1.5663472 12.650202 2.4612403 1.0066844 11.2576275 -1.487559 -8.966355 6.4624767 -5.364028 -8.5583515 -7.487838 0.6808795 -6.882716 0.8932039 -1.2851839 12.84233 0.11841724 -4.892443 0.0091404915 1.6452185 0.33383924 5.218343 8.64594 0.5167128 -1.2646565 3.282517 -4.457269 -0.33635774 -4.678658 2.7948446 9.754774 -2.6123 0.02524595 -4.050838 3.2972836 -3.187697 -2.8262045 3.9390764 5.5830607 -3.8911352 4.538628 -0.6718153 1.8751357 7.2014346 0.107639655 4.0881095 -2.1276436 0.5656597 5.624379 -4.363888 -4.851992 6.4439077 -3.0353026 -2.0380008 2.4734347 6.63786 0.99209684 -2.9470172 -3.5356035 1.9758267 -3.9272027 -1.0636504 5.8580685 -5.96821 -2.205171 9.05001 5.0671754 5.2263255 -1.7863604 -3.1655116 -0.9101732 7.288573 1.5365818 -6.1618724 3.7848704 -3.6161032 11.587614 -6.2233033 4.142704 -2.313849 -3.4840155 1.7106962 -3.8073993 5.5309772 -0.8831229 1.0100571 -4.146557 -1.6461239 -0.66157615 -10.357211 -8.91516 -0.14822134 7.371967 3.314114 -5.484734 -8.109017 -5.6231236 7.1746025 -9.199348 1.9175907 5.5140157 -0.36769384 7.122998 -4.32045 -0.72619706 -2.4391973 4.8459644 6.0663486 2.8539987 1.9753933 -4.4504695 -3.8735702 8.563573 -9.348143 8.635096 3.9572887 -3.950076 9.541327 3.626389 2.3301897 -7.4411125 0.8935363 9.3685465 3.772859 6.1866627 4.15077 5.812847 8.516157 -5.106093 0.14488181 -0.056552842 4.707904 0.13192278 -1.8258542 -6.0000744 3.788254 -3.1711192 -0.7152156 -1.8740029 -3.2640667 -6.7453423 1.4073566 2.7334569 -2.2174382 5.651366 2.1331606 3.7828624 -3.8259099 -4.2451015 2.719624 -7.618067 -3.181627 -9.263269 -2.7724693 7.648904 0.7118725 -4.820397 -3.5351124 -0.70820314 3.0150034 1.6799846 1.1016864 -1.8649955 -3.353364 -1.1090268 6.500892 -1.1176087 5.4010057 -1.7436442 5.5788283 -8.341326 -1.6797717 4.340725 -0.51804984 -3.3986597 2.2862663 2.4620137 2.1968236 7.094075 5.0328193 6.2005734 -5.186184 1.1933465 1.7099618 7.340557 -0.47013614 0.5617155 2.0883658 3.1862977 -2.4693701 5.0529437 6.2462945 5.3099294 6.759715 3.0694957 -1.6432728 1.6519167 5.202769 -0.13625215 0.776429 -3.0716095 -4.726543 2.9845366 2.2941992 0.3516347 -3.5683024 -2.492251 1.3013985 4.9771233 -7.8177814 -3.0451741 0.4510203 1.3898842 -7.3333993 -0.32833296 -0.38061744 0.7018523 1.6738645 0.13384156 -0.0030521154 5.6692457 -1.8212976 0.47828442 3.0616453 3.2519853 0.64319104 0.017035782 -7.3414145 -5.4165463 -3.173193 -5.7915144 2.554051 -5.583598 -2.5838537 1.618992 4.914171 -0.5584137 -5.159866 2.4717927 1.4210695 -3.011043 2.0808892 -1.1028064 6.5281343 5.753236 -1.959249 2.2776186 1.5208663 -6.4600334 1.4005146 -4.600424 1.7866784 -6.7614903 -5.6450067 0.9633645 -2.475875 3.3796494 -0.9040475 -0.35362613 -0.51137316 -3.9519248 8.075902 6.6286902 -1.560929 -1.4277555 -0.970245 -2.4048483 -7.4186664 -9.83792 -4.82603 0.23457852 2.5955346 0.6858301 -7.1095996 -10.004376 -0.42466304 8.442701 3.456987 -0.055140555 -2.1338873 11.444904 1.3163246 -2.9105697 -8.21666 3.6206667 -3.447043 0.6777235 4.844861	1alpha-hydroxyandrost-4-ene-3,17-dione is an androstanoid that is androst-4-ene-3,17-dione in which the hydrogen at the 1alpha position has been replaced by a hydroxy group. It is a 3-oxo-Delta(4) steroid, an androstanoid, a 17-oxo steroid and a 1-hydroxy steroid. It derives from an androst-4-ene-3,17-dione.
135402011	-1.8368752 7.6722736 -3.336413 0.4379452 -2.4938467 -4.566207 -4.832855 1.1270481 0.0356151 -0.45253408 3.625482 -6.691203 0.4128644 7.9576917 -0.67935926 -0.066861376 -1.2117594 1.1288939 -11.167902 3.3071456 -5.48262 -3.9535377 -3.552533 -2.6287727 -5.159564 0.9496312 -0.75089586 2.5845597 -0.36947808 -2.7566805 1.9842372 -1.745128 2.1769574 6.3890724 5.5038223 4.8731384 -0.9218558 0.07541403 -0.80748415 -1.3368183 0.8359964 -0.34625924 -4.1811514 -3.4371252 -3.1007562 -0.47559375 2.007384 1.5911247 0.052886426 1.7176602 4.437966 -1.1227151 0.6771988 3.4815922 0.43600732 -1.4839686 3.3790927 -1.422953 -3.5971477 -2.2604969 -0.791235 -0.59551334 2.201164 3.6914144 -2.665236 -1.2804325 2.717359 6.1565266 -2.3868794 0.23169242 1.2709247 3.1743484 -5.618485 -4.56828 -0.48399603 -0.20088169 -3.0162294 4.954919 5.884127 5.916266 -0.90523183 -4.80544 2.3987768 4.8198967 -0.2803064 -1.482569 3.6592546 1.4756473 5.4407206 -4.1035004 -2.8309915 -3.4025393 0.40805876 -0.27766073 -2.4231443 6.3857136 0.25244918 -0.97408104 -2.2634196 0.67516756 0.88150835 -3.493241 -6.058965 -2.6024425 6.055644 -2.8097708 1.5688707 2.9570284 -1.5743207 2.6760018 -2.4425046 -5.0385313 -4.0682974 -2.5982158 7.2468505 -1.4350375 0.48777574 0.16356707 3.6905708 4.4938006 2.6341684 -0.8527062 -9.878383 -1.5631039 4.853189 -2.6299129 8.6362505 3.077627 -0.981144 4.310787 4.6365094 0.18426941 -7.5481186 0.99030495 10.411635 -1.0548228 1.9036068 -0.1262404 7.09351 5.7710276 0.23572792 -4.592922 -0.076652616 6.772074 5.1835265 -1.3980736 -2.2100406 4.9573045 -3.9267788 -0.3038325 2.4276674 1.8683128 -14.401314 0.087889336 -0.6509416 -2.4545674 8.994242 2.32344 1.2307411 -6.527993 -0.06451034 0.44813967 -6.8647346 -2.593875 3.6726348 -4.8607507 6.829685 2.85654 0.5541206 -1.3040056 -3.1971061 -1.1821532 3.876769 -5.1414995 1.2049205 -0.57285786 4.1300716 3.3560565 1.7825929 1.4687274 -0.7749234 -2.6418006 -1.7976372 -1.4540989 6.3252683 -4.0813675 -1.3238267 3.2933195 4.3323503 -1.4044964 6.6702685 4.11779 -0.4818532 -3.76356 -3.122955 2.0450368 1.9158382 -1.8658441 -0.7136307 -1.9908375 3.1407523 -3.2691407 3.7746215 3.6969817 2.2673898 3.3364387 1.5172839 -4.2520385 4.4766655 1.1270548 4.2991996 5.4696746 3.2791617 5.6896024 5.2282934 3.569068 2.0821717 3.2634037 -2.3752792 -0.6866493 1.6396618 -11.4538145 -2.044944 -0.00579682 -7.9851294 -3.8844898 2.082075 -5.1625195 -0.18785499 -2.282116 -2.0713966 3.7953749 -0.33455074 -1.3896834 3.003522 -1.2944752 2.794727 0.48911092 3.631667 -1.257095 1.9803797 -5.797988 -2.8927817 -0.74817514 2.3539 -2.2507758 1.3104668 -0.11167845 0.3984637 1.5073495 6.6671343 1.6042492 1.4429704 4.970593 -1.5040091 1.5093516 2.856348 -5.3297005 0.71067095 -1.2276804 -0.99940825 -3.6028888 -5.1396427 4.0825295 -4.4779105 1.6209396 2.148647 0.5809838 3.4313214 0.51439524 2.0586474 2.1581538 -2.0567667 0.53446746 5.834595 -0.25899935 4.678253 -0.20448218 -0.2573935 -2.5602915 -1.6901313 -2.586204 -0.55594134 3.9705918 5.6253366 -3.6785784 -3.4663532 2.0025158 2.9307902 -3.1900494 0.9953501 -2.340799 7.0671706 -5.387121 -1.6521538 -5.1156774 -1.3270864 -0.42957956 0.028456949 0.9360474	7,8-dihydrobiopterin is a dihydropterin that is biopterin dihydrogenated at positions 7 and 8. It is a member of biopterins and a dihydropterin.
72551584	4.060162 6.679165 2.2293699 -3.7631917 -2.3180294 -6.5571856 -5.2406936 1.146798 -7.366167 7.4848533 11.374878 -5.314332 3.238032 1.9106557 1.757574 -4.7033324 4.770629 4.5383782 -11.4374895 3.3284874 -1.4543715 -2.8251393 -2.2156234 -7.899078 -5.364206 5.597046 2.0400434 10.671046 -3.0611265 -6.251295 -0.39178273 -6.494488 -3.2971182 4.714574 13.831904 5.1415243 -0.23965977 9.194419 -0.197801 4.833543 0.24288762 -7.391133 -0.9855424 -0.8105451 -7.1192207 2.6019804 -0.2812446 1.7418108 -2.5440555 5.2759175 8.553702 3.8118289 8.054925 6.2415113 4.156176 -4.8222156 -1.6345217 0.30416453 -0.78133464 -3.1862736 1.2745185 -8.350127 -2.087156 10.96002 2.031351 0.12722239 2.9341507 0.2583636 4.8751554 -10.730656 3.7387037 -1.8028587 -4.350841 0.7789257 -0.6056842 2.4602945 -4.5000296 8.456152 2.7080457 1.9848942 -3.4912124 -0.48076367 2.142585 9.319924 2.225604 -0.69530827 -0.67982763 0.20804901 7.875126 -7.959774 1.6155155 4.1899548 6.9216905 -2.5413132 -3.3779833 -1.0276433 0.15508413 1.3737375 1.704094 1.6235921 3.8552585 -0.00924705 -6.310638 -0.7348149 -6.2332354 5.783349 0.29184118 -0.5881299 4.207881 6.5173383 -4.3438916 1.516795 -9.553433 -4.660936 0.9448119 1.3862286 -6.6547527 6.0041738 7.4767933 8.639226 13.85502 0.22972763 2.2504249 0.4111657 9.461863 -19.1578 10.064604 11.998794 -5.2683945 10.323339 9.14627 -6.8386374 -5.378219 4.140329 9.694339 -2.5694058 4.9914846 0.05025591 11.074385 5.7468095 -2.236774 -0.5226513 3.1197968 5.245262 9.710133 -12.3854885 -3.2218082 10.536977 -7.5632353 -0.92220557 -0.24208197 -1.0191766 -10.945463 0.7875375 -2.198803 1.8391123 1.8276834 7.7306523 13.877689 -3.7200372 -12.433983 5.2563496 -2.0925446 -5.100118 8.752935 -0.39637175 4.5289783 10.269622 -4.806168 5.047932 0.5566342 6.531572 0.56536084 3.1399806 -0.44104254 2.1894884 10.61823 3.9495277 -4.20814 -3.2193432 -0.15876332 3.8963556 -4.7641206 0.053410083 6.57677 0.47236001 -3.365816 -2.2200809 3.9889357 6.01275 2.4084468 9.247732 0.21223713 0.024007887 1.6053782 6.286027 5.41493 3.5808182 5.083387 2.8244567 -0.26639754 1.1556194 2.5518095 2.1516826 4.3382273 -4.700216 0.7446977 -4.969858 1.4296714 -1.5009975 -3.1098955 1.2195123 5.3767004 -9.220442 3.4106333 -2.679976 1.4517494 -7.5746565 4.4517927 -4.3724613 -3.4306543 7.614017 -5.665413 4.234323 -14.504174 2.8959856 -8.4273405 -2.2589567 -4.0600405 4.5429015 4.964984 0.8482771 -0.23068768 -4.3774242 2.961183 0.58411735 11.408321 -3.2862573 -8.551203 -6.253187 -1.7180166 -1.8308256 0.42091304 -2.2808104 0.6930923 3.7892225 -1.249309 0.061966658 -4.254022 9.8911 9.44926 2.5260365 -2.1402004 1.9724385 5.1333447 -3.0762014 8.84901 -4.1169596 -9.433048 -5.94735 3.7492561 -4.7578025 -2.9650362 -3.56821 1.4267302 1.329258 6.41651 -3.3601825 9.09371 -1.9934942 -5.1990013 -1.1937844 1.9649662 2.28716 0.09581501 12.132054 0.8775187 0.7629379 6.5395136 -4.329405 -6.1652274 5.499209 -3.1786072 1.577152 7.0153837 5.6659317 0.18990916 -5.524847 7.674049 6.458279 5.222656 1.1759124 6.838931 -0.89575684 4.5732937 -2.4035764 1.9047725 0.4958835 1.1674336 2.3463316	17,18-EETeTr(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 17,18-EETeTr, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an EpETE(1-). It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 17(18)-EpETE.
90658407	13.774646 25.687616 2.567238 -9.121024 1.0760803 -29.622019 -11.141425 13.246491 6.256267 21.0069 25.128918 -18.68717 -1.3226638 20.07598 9.028236 -9.33777 14.377388 -3.1293213 -37.86042 19.169922 -28.061888 -24.650188 -26.859135 -15.404704 -25.987665 9.022894 4.67996 32.167484 -8.251035 -19.909466 -0.8094288 0.38664168 0.6037388 19.995527 29.22261 8.4101305 4.067491 18.96542 -4.6655645 5.168949 -17.24046 1.7027807 6.5628557 -8.979303 -15.856919 -2.3287427 12.069744 -4.959587 -7.372408 9.711093 27.447376 -5.325822 16.544493 7.9904165 19.3748 1.2568591 3.6941288 3.7199054 -10.432819 -11.185994 10.685785 -15.965794 4.2883425 18.789148 -6.5425973 -1.5230596 10.865482 7.4750996 7.5854917 -3.2306511 -2.8735003 9.790376 -23.288698 4.633366 2.8064392 -3.372836 -21.284208 16.062262 10.724545 10.956086 -10.52458 -12.570645 -2.083653 14.545303 4.7860637 -9.947357 14.681621 3.3915946 27.64869 -14.005498 -0.074603066 -4.246582 2.2635775 5.1060486 -11.602467 6.8961616 12.539584 -1.3370523 -0.036108054 1.5055212 9.365307 -2.6626196 -17.869226 -1.0983976 3.445341 -0.30487168 -6.628376 -11.123626 1.0941006 27.80833 -27.206245 -3.9667327 -7.672703 -3.1754565 21.65101 -4.0634394 -5.5453916 -1.4004607 18.364017 19.00238 21.620014 -1.2192606 -26.087986 -3.273295 19.245836 -32.174038 36.882965 19.71545 -7.007173 27.6633 15.70494 1.6164602 -25.092113 17.18864 29.826464 4.6994524 13.830908 2.982278 31.415318 21.805882 -4.3238945 -4.633888 4.95279 21.406742 23.593824 -25.135046 -9.330203 28.784924 -23.394295 0.897864 9.365576 -2.3109329 -27.213785 3.1052687 -0.3206008 0.5719797 19.8056 22.115202 24.432526 -13.790549 -15.8440895 6.4666185 -25.269945 -14.20358 -1.7049043 -14.784522 31.137459 11.221715 -20.952112 -4.466698 3.838255 14.747984 11.205263 -5.3708344 -0.8772225 -10.761573 20.388227 15.945404 0.36591667 -1.5362009 -0.023178652 6.2152643 -14.745943 -4.922127 15.993006 0.4272833 -5.8321238 -1.8907905 4.787952 2.1312466 21.696508 17.503328 9.328639 -10.263367 -5.3039336 5.97941 10.689934 -5.325223 -1.3462821 0.52604955 -4.0635533 -10.693556 16.380566 22.464758 7.3413033 11.483378 6.0404778 -5.073358 15.344584 17.030743 1.7494054 1.9214431 -3.790278 -0.6877287 2.049865 12.610779 -1.7793483 2.227836 9.23803 2.184295 3.829756 -14.816965 -12.425284 6.695797 -13.020178 -16.23919 -5.1266875 -0.08998415 1.2808897 2.112743 -2.3775947 12.440456 1.1968025 -8.937881 5.143774 3.6680355 19.756134 -5.3034816 -1.3225344 -13.46651 1.0362352 -2.4066658 -5.753189 -4.9575987 6.0447583 -1.9057791 2.376393 -0.6891019 -5.108073 -5.749236 16.045918 8.918714 4.8859577 2.5503912 -3.9548059 14.529989 10.552961 -19.71696 -1.6346884 -2.0606668 -7.19191 -4.8651304 -8.216093 -2.0702515 -0.22843124 -7.5379324 8.128582 2.5588486 13.042377 -6.6589494 -1.5250282 5.108948 9.471974 6.653744 28.231787 1.7660611 -0.30704784 -12.816536 -1.892478 -4.3218865 -6.9226665 -9.421813 -8.210051 3.8414023 13.022999 -14.814382 -12.045849 -8.591705 15.163679 -1.2025211 16.20995 0.06417653 23.377914 -6.254464 0.17643696 -23.885487 -2.3977122 6.4670954 5.0671754 10.563456	3-oxochola-4,22-dien-24-oyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxochola-4,22-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxochola-4,22-dien-24-oyl-CoA.
123131536	0.18789047 1.9326187 -0.085688934 -3.416197 1.8882493 -4.496228 -0.99909115 2.7431612 -3.3563843 2.1120102 2.401055 -6.509442 0.4960289 -0.8429519 -0.93460137 -1.7145771 -1.2748276 0.43357214 -6.562051 1.8577406 -4.4000664 -3.3409407 -1.9395123 -8.03668 -1.5762999 5.365395 0.2046799 4.6330566 -3.6040804 -4.4969172 -0.30067137 -2.148595 0.72008663 5.241011 4.0601482 3.2181528 -4.9047203 7.203316 -0.05287844 5.448701 -1.1650699 -3.6675673 -0.14685552 0.8195989 -6.2653346 -0.24674958 -0.92057765 1.5517343 -1.186596 3.7110631 3.4367614 1.0153911 2.0532577 3.3798604 3.7556548 -3.0390742 1.3322175 0.07703304 0.3663712 -2.4334967 -2.3779032 -6.483256 2.6749265 8.516865 -0.11215559 1.2031131 -0.21983403 1.1477035 -0.89871436 0.0905514 0.57907665 0.6478709 -3.5227983 1.9706385 -1.8689904 -0.3601866 -1.3209398 1.2820735 -0.16951294 1.39936 -5.222488 -0.5939531 -0.30300632 4.6048107 1.8882098 -1.9087338 0.12053913 2.1201615 4.7768874 -1.5430397 -0.033043176 3.5581183 2.0945706 1.4310577 -0.17713484 -0.5503596 -0.20032789 -1.2953463 1.3446879 3.8037765 2.601484 3.729204 -1.4433379 -0.32615045 -3.7343738 1.1614755 0.6242227 1.9121915 0.6870294 4.7018423 -2.2433236 1.2626 -5.1120396 -0.5402067 -0.54867613 -2.1271052 0.98583543 2.3036468 3.9980004 5.3888736 3.596169 3.0201383 -4.263259 -0.661216 1.5669742 -5.803799 5.4300747 5.181565 -0.6338583 1.4043458 6.639052 -1.9585046 -2.3262205 3.7224975 3.147415 -1.1869417 0.6653735 1.856648 8.228227 -0.35837734 -2.8045344 0.7154616 1.0261337 4.1746697 7.6952972 -6.9581037 -3.3903644 6.1126404 -4.6228514 1.4296598 1.2994678 -0.3486774 -3.7253532 2.059314 -2.3514578 1.6078691 3.0168233 5.2640467 6.717788 -1.0833783 -6.0297194 1.3065032 -2.5214243 -4.717782 2.75822 -1.2192346 4.7840586 5.810919 -2.5216134 2.6622808 0.32207766 3.818913 -0.32395792 0.5742829 -0.618054 -1.500533 9.377244 3.5862117 -7.2284975 -8.4153185 2.5409296 -0.9410853 -3.1771302 0.15710092 5.1882343 3.7542415 -2.6261652 -1.7087505 3.931081 4.742483 3.6049888 5.978064 -0.47565717 -2.7714763 -1.7643598 1.629385 -0.48081204 2.9459705 3.5591388 -1.1101863 -4.89351 -1.5630699 1.5448015 2.127549 -0.25860614 -3.6736374 1.720846 0.119282536 1.8721603 0.47414178 -1.8554022 0.33595136 1.9149675 -3.2219384 2.1626074 0.7648779 -5.001679 -0.10858908 4.830529 -1.542871 -2.3251367 3.1464417 -3.079056 2.9641337 -11.146976 1.0215714 -3.3656268 0.10941928 -4.3747835 4.674153 0.422594 2.911441 -4.54181 -2.790994 0.4428973 1.0219401 5.1655865 0.06784339 -0.8967602 0.32852358 0.47129917 -0.6782359 2.2575717 -1.1690378 0.83121705 -0.44164467 1.988691 -2.77098 -3.0529702 2.6801977 3.924278 -0.04604523 -1.3303224 2.01877 -0.50300264 -0.5682735 4.565065 -6.0273614 -2.4757423 -1.0661924 0.9543898 -3.7718828 -2.0345273 -3.020178 3.139859 0.54007745 3.7389586 -2.1137006 5.6046896 -1.7145641 -3.1304157 -1.9931865 2.8736434 3.4559848 2.543403 3.152466 -1.7891588 -2.289074 1.9239838 -3.9858537 -3.7704806 -2.2225523 -1.5046926 -0.08263853 5.1913724 0.98862773 1.3137484 0.7923033 3.615096 2.0762968 7.0535192 0.4288389 3.1476157 -1.2665235 0.4674446 -4.7365055 2.4101567 0.37664866 3.3456705 2.1717021	L-hexahomomethionine is an L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a hexahomomethionine. It is a tautomer of a hexahomomethionine zwitterion.
10696	1.444879 1.8426597 -2.2952302 -2.6080835 -0.9483896 -0.6185703 -1.9419823 2.1625001 0.41029406 0.39199936 3.7015975 -4.663831 1.5387229 8.126141 2.4985244 -1.2566458 3.7960227 -1.5424732 -5.602556 1.8175862 -0.42357755 -2.908224 0.7496731 -1.8049706 0.7780218 0.13471301 -0.0039037094 4.13485 -1.4981753 -2.6784601 0.47218302 0.20045616 1.7843928 3.5904756 0.13306567 3.71541 0.009003095 1.9240658 -0.54084027 -0.9590622 0.36193192 1.5631751 1.6728904 -5.2541556 0.115379676 -0.0058014654 3.9903302 -1.3410807 2.4748132 3.709734 2.0372756 -1.8372996 0.5337685 2.6662512 -0.48373172 0.30603805 -1.4694719 -3.1505554 -0.84720373 0.21751375 -1.0673126 -0.8048517 -0.3954613 -0.1575315 -1.78825 -0.7115556 -0.6005975 2.8860912 -0.8749428 0.45192358 2.0028164 0.82410985 -1.2832608 -1.9796993 -0.9828174 -1.6649281 -2.728114 2.8563454 4.944292 3.224479 1.1944084 -1.1878389 1.0726402 1.0761074 -0.40287417 -0.44499475 0.28662083 -1.4585017 3.1562862 -2.8394594 -2.1282437 -0.94930476 0.18355334 -0.07092118 0.40145728 2.0158436 1.1209806 2.4661846 -2.3174858 0.805369 -1.1899408 -5.89254 -3.1637578 -0.087078914 2.0168169 0.25040513 -0.12341164 -3.4423547 1.7220727 -0.6912482 -1.8902757 0.124943405 -0.9951881 -1.8560586 2.5045953 -2.0747926 2.4801676 -0.34194678 -0.13662289 2.7139177 1.7108876 0.8299643 -1.5576613 -2.3828406 2.997457 -4.407018 2.739475 0.28846526 -0.609647 1.5764475 1.8342816 0.76271963 -4.274858 -1.1353556 3.706917 1.8402684 0.4420859 0.44851038 3.3326359 5.277882 -1.962964 -1.3640747 -3.893435 1.1836569 4.6455126 -4.440257 -1.1771386 1.2691439 -2.8337545 0.6487876 2.1653593 -1.3399029 -7.728961 1.1306242 -0.95814925 0.18487108 1.8929174 1.485942 -0.57738316 -4.357017 -1.0654428 -0.38791406 -2.3256996 -1.5687772 2.84754 -1.0863266 2.4964051 3.6683755 -0.58680314 -0.9976099 -0.58447504 0.7236864 3.253873 -0.5485515 0.20593813 -1.801578 2.6901128 2.7758336 -0.6200941 1.1830515 2.6040337 0.48274785 -2.7308733 -0.93071425 1.0051383 -0.47203848 -3.6730494 1.750262 -0.5699911 1.7285305 2.4216042 0.45061213 -0.6844493 -0.9087314 -2.502162 -1.661847 -0.9249104 -2.6463335 -0.24124458 -0.8855537 0.32287604 -2.4863448 0.73361623 1.0368632 -1.6547904 0.13920277 -0.77404654 -2.099773 2.920442 1.6703012 -0.7758653 3.5908916 0.3089462 1.0706911 1.0190969 -0.67076385 0.11414254 3.1580114 0.2939152 -2.0017717 0.07874664 -2.9765086 -3.8763938 -0.6334094 -3.2712288 -1.0012126 3.9831507 -1.61758 -0.012080535 -3.5887861 2.6978135 5.9582124 0.6386236 -2.4114206 -1.5867844 -0.24562031 -1.5269113 0.92634165 1.12464 -0.72653896 1.0638058 -1.9448687 -1.5000594 0.077892415 -0.9920901 -1.4530157 1.6179477 0.7427113 -1.9705693 0.75035846 -0.77580816 3.1770453 1.6901722 -0.70272404 -1.2498226 -0.28602046 1.1836567 -0.61142814 0.3321793 -3.7018616 0.280326 -0.9588762 -2.6425426 2.4815416 -4.6019864 0.92990065 -0.03376904 -0.8115432 -1.8502698 2.242428 0.8073355 -0.7992464 0.68170905 3.1467118 2.4751885 -3.8821492 2.1561952 3.4279232 0.9725275 -0.7092201 -3.629354 -2.6875956 -2.3590238 3.1651683 2.0504692 -2.258267 0.97422564 1.20468 3.0913668 0.42868745 0.09805651 0.6414895 2.9252434 -2.7903247 -0.52527875 -3.670774 0.48525494 0.33386043 -1.3963026 1.1233038	3,4,5-trimethylphenol is a phenol that consists of 1,2,3-trimethylbenzene having a single phenolic hydroxy substituent located at position 5. It derives from a hydride of a 1,2,3-trimethylbenzene.
23665728	-0.72990006 5.122065 -1.272308 -3.340635 -0.16068889 -7.617312 -5.1673675 4.4954867 -3.8335288 3.0281496 3.806857 -5.0382366 0.6874665 2.8089714 2.281144 -3.467146 2.0800147 0.8123509 -7.720144 2.7730565 -5.13778 -2.304757 -0.59674263 -6.670465 1.8081437 -0.43287712 -0.47758675 5.441096 -1.6257378 -5.9714174 -3.3296776 -3.7371309 3.465424 2.8380854 -0.20325537 4.5960712 3.0110826 3.133428 -0.27749482 4.0917516 -4.4018474 1.5175613 2.276334 -3.1069458 -4.302906 -0.2752833 5.5700784 -2.1955903 -3.0504987 1.900704 7.176764 0.41084135 3.5492568 3.8632922 -1.2706432 -1.602656 -1.6466397 -6.6679974 -4.678728 -0.16693857 0.6682465 0.13792717 0.061060276 -0.14386615 -2.2980716 3.3533754 -0.74033463 0.37943044 -0.9221789 2.6721232 1.1164783 3.6125557 -4.7092795 -0.33275074 -2.815207 -1.0388817 -4.1407332 2.8470418 4.908694 6.8683424 1.9283783 -5.391935 0.18232304 0.34609163 -2.3867152 -1.8363588 0.67431295 0.30173323 3.5768943 0.2201294 -1.3541201 -4.13166 -0.5485283 2.1138718 -0.63518643 1.580366 1.3041536 -1.3154653 -6.83371 -1.9014691 -1.6897211 -2.8366299 -5.115286 -3.2797768 1.4846038 -0.18622671 0.98554456 -4.5615478 2.5919685 0.81399953 -1.8247825 -3.7214313 -4.994953 -1.8112706 5.6116734 -1.982313 6.04882 0.93651575 0.7128855 5.022715 2.5510979 -3.4556868 -4.9640107 -1.6941813 5.294881 -4.6460743 4.1824737 5.147522 1.2298912 1.0187387 6.683888 0.25310656 -6.747122 2.5226436 4.686408 2.3962362 -2.424573 -5.1892433 2.3159242 3.9583077 -1.5079825 -0.63417685 -0.46687105 4.174366 9.4942045 -5.675812 -0.7144918 2.0785675 -4.6623163 2.0149906 8.353059 -4.755647 -11.573718 0.17480898 -1.5005431 0.2824566 5.0458894 -1.01696 1.5334843 -6.107861 -2.5669184 -1.062683 -3.2556305 -3.4762301 4.511636 -5.002508 9.331968 3.8770616 -3.518969 -1.9944383 -0.6769203 -1.8031666 6.598993 -0.1619966 4.4789824 -2.7812676 4.526676 0.38842398 -3.3446155 -2.5369582 9.016125 -0.9898924 -4.2440977 -1.9755685 3.8328245 0.5274976 -7.3556247 2.9091516 -0.7675613 0.8514505 7.6154647 -0.547611 -0.37000436 -1.4633845 -7.7573333 -0.9428555 3.046226 0.7780914 -1.3328645 -2.141321 -2.8288488 -8.824813 1.7632512 3.7886415 0.16787888 0.3725394 2.7880762 -1.8936186 6.870399 3.7995453 -2.0764077 7.228874 1.9076552 1.8097347 5.5909863 0.04120571 -4.0548005 1.7265142 0.66754806 -2.9659123 2.2386231 -6.1203184 -6.7740684 -0.25981653 -8.360169 0.518363 5.388858 -2.5291817 0.18281983 -3.1146436 2.1749213 8.317499 -0.41035578 -0.95081824 -1.270046 0.52532613 -0.36217126 -1.3833914 1.6949254 -0.094254255 1.8272364 -3.858147 -3.6610622 0.84425956 -0.91220397 -3.9455733 3.2736971 1.8169799 -3.8863573 3.2156367 3.6336808 5.7649145 2.3228555 -0.5760497 -4.321285 0.72545946 3.8554459 -4.2136664 1.6578964 -6.5341516 -0.04539506 -3.6199205 -3.4226286 2.467094 -4.8846393 -1.0733914 -1.6181617 1.6477236 1.3176506 3.382484 1.9948852 0.0985364 4.4984093 9.110709 8.309303 -4.16938 3.6865747 3.8305228 -2.5487928 -0.51193416 -5.693402 -6.288554 -4.5678763 3.4428298 3.129881 -3.2317398 5.510078 -0.6465092 3.3102176 -2.2564442 5.935301 1.2175951 5.103621 -3.5105119 1.0949763 -3.8282344 1.5098611 1.6467971 2.4842203 3.8184571	Sodium (2-amino-3-benzoylphenyl)acetate is an organic sodium salt having amfenac(1-) as the counterion. It has a role as a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains an amfenac(1-).
98605	1.1640387 2.5908723 -4.1110663 -1.669269 -0.6349156 -0.7590006 -5.126297 1.5362374 -1.8575588 3.0548627 4.100596 -5.5624104 2.727541 5.358765 1.8093925 -1.5508443 3.0756302 -0.38964525 -6.8653297 1.8483673 0.113677755 -0.44432592 0.054828227 -1.8370324 0.39875877 -0.70348126 -0.75455594 3.7886448 -3.3250866 -4.929047 -0.45777225 0.9273677 0.82473487 3.7197375 -0.42631453 2.2438369 -0.1627636 1.9661587 0.47107947 -0.6135329 -0.5124739 2.0285196 1.1247404 -2.8028207 -1.4347165 -1.4887028 4.3097954 -3.089787 -1.0410358 1.6092495 3.2121284 -1.0869535 1.0987315 2.4849982 -0.2187354 -0.27980304 -2.3975549 -2.626718 -1.9473865 -0.14043668 0.858623 -0.8367442 -0.3781287 0.880416 -1.6308839 1.051761 -0.16690688 1.4098934 -1.0053949 1.7741653 2.1457028 0.41536233 -1.9202158 -0.39397293 -1.5946356 -0.83575267 -2.6501675 1.0580415 5.5103602 5.2676573 1.6532809 -1.8784468 0.07578522 3.2248788 -2.56151 -0.62585956 1.2604122 -0.4651922 3.936371 -1.6658005 -1.6619971 -1.7034775 -1.3900304 0.9142791 0.70798475 1.7981253 2.3229957 -0.20241989 -2.417359 1.5030142 -2.0015056 -2.9263911 -3.1196876 0.44896737 1.7989701 0.52137864 0.94781476 -4.293106 0.84455955 1.3521107 -3.2499988 0.90803766 -1.6436776 -2.2282236 2.321662 -0.9614701 2.356768 0.04773031 -0.9090618 2.8231933 1.0782968 -1.5548441 -0.9671804 -2.5158443 3.6473696 -2.5956724 2.9538405 1.9092435 1.3537633 2.757614 2.516593 -0.4275042 -2.7828333 0.124418706 1.0309927 -0.71458566 -0.022889338 -1.4528726 1.4410608 3.5404992 -1.6551653 -0.9231398 -0.5499567 -0.14364418 5.161539 -3.439591 -2.2267203 1.8799042 -4.229663 -0.13177502 2.549621 -2.9382856 -4.7162805 0.47283548 0.5253805 -0.42976835 0.145224 1.9666953 -0.2251627 -2.1050115 -0.28803173 -0.5727073 -3.3036666 -0.13057792 3.2041514 -1.1993623 3.2876601 2.9961965 -1.0748665 -2.2390263 0.03560659 0.24764429 3.2098165 -0.63155824 1.2361172 -1.6996415 3.94996 1.6360834 -2.4286077 -0.24520396 3.3078218 1.7631968 -1.0498766 -1.5406696 1.2760056 1.3411144 -4.1915145 1.6853166 -0.41019002 1.0579997 4.6250954 0.09842505 -0.8287826 -1.488301 -3.139524 -1.4539553 -0.64869785 -0.9184432 0.7709565 -1.4325999 -0.20214549 -4.616667 0.42352077 0.90346676 0.05631637 0.6969899 -0.06502068 -2.0106213 4.4396563 1.8959136 -2.0129814 5.39137 1.3169904 1.7096734 1.8016756 1.2696744 -0.8855215 3.5660512 0.4436828 -1.9117714 0.25864652 -4.791392 -3.318994 -1.6964504 -3.7476165 0.40146676 4.762754 -3.1387177 0.5941886 -1.8845811 1.8308222 6.4659557 0.2921473 -2.150818 -1.3170946 1.6435949 -2.1445608 0.57639956 1.084245 -1.204948 1.4461216 -3.4643297 -1.1100271 0.44935626 -2.5655603 -2.0543826 3.6183822 -0.012703817 -1.7525047 2.6372945 -1.1925133 3.5032706 2.774397 -0.47769892 -1.8560587 1.009174 1.2181535 -1.4143074 0.5327389 -4.0973153 0.841411 -0.69571567 -3.3997738 1.416586 -3.8343835 -0.24360158 -0.8771225 0.9368072 -1.1160393 2.291958 0.21625046 -0.91526854 0.32464516 5.053366 3.6662478 -4.7002378 2.4449193 5.1539464 1.6594142 -0.22335282 -4.315286 -4.7175756 -3.2210689 2.9939682 2.933177 -1.8260529 2.1263692 0.30273908 2.252494 0.7177234 0.9235548 0.4572984 4.106398 -1.7911788 0.34956735 -2.895426 0.4600454 2.635688 0.10628772 1.9510324	2,5-dimethylphenyl isocyanate is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 5. It has a role as a hapten.
24779632	8.754675 6.8988075 -0.6315605 -3.0549154 -5.988865 -5.1898584 -4.897418 2.0472507 -1.7039859 11.917693 6.1275387 -8.037563 -2.1861157 12.8215275 1.5887461 0.33620718 13.118148 -0.37718332 -11.05774 4.8529367 -9.347063 -8.753178 -7.4409223 -9.15237 -9.863677 4.965541 4.366942 20.723755 -2.762295 -5.015745 1.4867232 0.7668553 -0.35659894 8.852169 15.422665 1.2560318 -0.6706784 5.274333 -6.991684 1.6810412 -5.6680336 -2.379861 10.947032 -1.1384486 -5.540683 -1.0483202 4.4867215 -0.013586856 -1.5272655 6.810993 5.859492 -1.7681417 6.8694186 0.5024134 2.2186348 5.389017 1.2523384 4.8391194 0.17120492 -2.9533617 5.7906303 -9.953183 -1.2648752 12.199664 0.12960553 -4.0384817 2.6046784 3.3807404 2.93034 -7.9127812 -1.7094699 3.9480946 -7.6206727 0.9038759 4.9185185 -4.080766 -5.065158 15.208566 6.0843897 2.8492174 -4.1848216 -2.1504488 -0.2598933 9.2737 4.4997215 -5.5260835 4.1064754 -3.6287427 16.861902 -7.911071 3.9636621 -2.0147984 1.330261 0.020013267 -2.8432002 4.9846287 -0.78839797 2.6830547 -2.5133257 1.1023638 3.2447138 -4.9090014 -8.746834 0.33922428 3.8339212 6.475263 -7.6427565 0.25692287 0.05180113 10.635394 -9.643787 1.8354796 -2.472002 -4.8741307 4.8551607 -6.6367016 -3.7305543 1.8669925 7.6753364 12.285991 6.581993 3.490541 -3.5955002 -1.9956483 5.327 -15.590632 12.107882 8.420042 -6.1013904 11.36821 7.3001823 -2.5420508 -12.272281 2.9190197 11.931605 1.3503768 5.4548306 5.573503 11.839096 8.366268 -10.329439 0.8724027 3.3637938 8.371528 6.7085876 -9.930748 -9.691954 10.457546 -6.907863 2.552979 -1.4024571 -4.523145 -10.448868 5.970078 1.7772574 -1.9763048 5.258826 7.9513965 12.827301 -4.5968556 -10.103257 3.6504035 -7.8401775 -6.7073545 -7.7051854 -0.15150222 11.772505 7.11612 -4.3452654 -0.15035197 0.98633707 9.739434 0.59616435 2.0530574 -2.8382478 -2.582145 4.2001224 11.012805 -6.4298167 0.63380396 2.1733215 2.3274014 -8.86093 -0.7447266 5.340228 0.16109997 -0.2551359 -1.340159 2.3308845 5.0009246 6.443859 10.639527 5.301785 -4.5792465 2.897415 8.167686 5.295695 0.4436154 4.3898973 6.584602 3.3344274 -0.7087799 7.1987605 7.4730673 3.679868 2.8796997 0.9084433 -4.8816934 1.8949264 2.7000003 2.6985755 -0.2844541 -3.036397 -6.522045 1.6253772 2.840882 -0.6186332 -5.5771646 2.6219184 -1.1470907 4.463373 -2.9055068 -4.5603795 3.1528063 -7.251962 -7.446455 -7.013368 1.1900357 -0.02300325 4.9901185 2.8894718 0.09835624 5.2053514 -0.56113744 1.2085747 0.9452662 7.172198 0.39478064 -2.3078253 -10.142254 -6.5331464 -4.2978845 -3.9201405 0.37850118 -1.4944866 5.757063 0.21620597 2.9013145 -4.0242553 -1.4893922 6.212059 5.7912917 -0.11774525 5.2238164 0.67750674 3.5688384 7.127207 -7.7153964 -4.942079 -0.07667367 -5.535276 -0.1765753 -5.395516 -1.0028025 -4.000443 -1.6204336 6.6608443 -3.0737526 8.836186 0.8500583 -2.9252934 -2.9524875 -1.8712869 6.906567 7.818578 2.837722 -3.7421708 -1.7458612 -0.46805128 -7.1622534 -12.92906 -1.7370335 -4.9786777 -1.4421936 5.229605 -7.8010583 -9.981915 -4.5555477 13.277154 8.2593975 4.378562 -0.2781745 15.069071 -0.56529665 -1.8808671 -15.434198 3.2104673 0.23637936 3.2921195 6.5800805	2alpha-(3-hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3 is a vitamin D that is 19-norcalcitriol carring an additional 3-hydroxypropyl substituent at position 2. A synthetic analogue of vitamin D, it exhibits anticancer properties. It has a role as an antineoplastic agent and an angiogenesis modulating agent. It is a tetrol, an olefinic compound, a vitamin D and a seco-cholestane.
71627271	-4.001706 15.649231 7.3231416 -1.5429299 3.5471919 -38.835167 2.7744024 -0.42030862 22.783287 7.754036 -2.25912 -10.954633 -21.709373 16.952505 9.88969 -4.5534105 10.864332 -14.660731 -50.91811 21.790016 -12.807856 -29.251465 -20.911722 -11.166472 -19.643757 7.2637086 1.5252951 13.299342 2.807415 -11.46993 4.973703 -3.156764 5.1306624 17.728508 36.83748 -1.0278113 -11.281378 23.026154 1.5403289 0.33320943 -22.996662 3.9026089 -5.326944 1.5054698 -7.2610846 -0.86749935 -3.3504224 13.43894 -0.23943599 42.625607 13.184467 -5.714438 19.910574 0.11284791 29.88236 0.39239898 -7.4530506 17.383165 -7.31693 -4.0915875 5.201796 -15.634769 1.5766075 13.632277 -9.233335 -1.4588575 6.6001925 8.837897 -1.7553785 -15.770239 0.18578392 8.658702 -19.414825 11.398109 0.53418183 -12.725999 -32.46073 24.986444 -2.1274054 6.646585 -19.73882 -12.95199 -8.779376 7.0821857 10.418008 -3.6104112 17.969435 4.839764 17.44351 -9.091046 -2.7032418 0.04363352 -1.1319853 3.128118 -3.6236207 -11.2087345 14.59818 6.02706 3.9726763 -4.7934675 19.724005 -1.0902525 -25.48697 -0.15491243 18.14495 10.868166 0.5585716 2.321075 3.366418 10.229523 -15.360292 14.128986 7.527833 -4.5763736 29.547344 -19.198507 -8.111562 9.377954 21.282974 16.223827 21.130411 8.190468 -24.913553 -6.657549 10.780751 -42.852833 32.534603 15.763987 -25.341957 16.014988 1.8092016 3.0414016 -22.182371 31.96677 42.99944 9.952426 11.648038 -5.8528023 29.164516 26.744392 -18.800434 0.78530985 7.2323375 7.389754 43.42918 -14.448279 -17.670406 33.922806 -27.971521 5.590692 19.904821 8.98185 -17.150356 7.434695 -4.2678485 14.048427 37.30064 20.633757 39.298622 -9.362377 -35.527065 3.5135787 -16.506897 -1.5745395 13.0142145 -3.8302553 56.262226 16.174742 -19.71872 0.645847 17.397543 23.882647 13.601769 -5.5500584 -6.340471 1.2032664 24.178478 22.363852 -8.868383 -6.5618644 -21.922523 4.7069044 -20.052607 -1.5756365 3.9763544 -7.084978 6.653026 -15.861783 7.304894 -0.77997637 12.965042 13.654995 3.39613 13.44966 1.6497736 13.858784 1.7965734 3.179469 5.487343 4.41264 1.2426589 -2.4581118 12.34598 27.413197 11.574085 -3.3832054 -7.864611 2.1902173 -2.094807 15.991326 2.5011933 -6.0264416 -15.357577 -11.515456 -11.286406 15.884901 -3.6642091 1.2909269 8.784004 -13.306246 -5.6160865 -3.8590674 0.8179309 18.31984 -11.621511 -20.173094 -20.884865 3.9280796 9.765352 8.795128 0.7024496 5.8258586 5.627989 2.9618878 -5.823738 2.7800188 25.539867 -0.89260364 -27.05521 -11.623187 -7.6763515 -4.5931816 -1.1190498 -3.1701784 18.580065 6.076246 3.931424 -14.666166 -3.9338179 -4.368841 7.581356 5.586485 -13.008254 12.909097 14.442435 16.507143 0.8132492 -31.99035 -13.898106 7.9748573 -15.623367 -11.43544 4.6970463 -3.1607003 6.866951 -8.567716 14.524533 7.5815315 19.212122 -3.0448668 -0.20088406 0.08829611 1.9254119 0.26250583 30.301817 29.419905 -3.4643056 -14.898185 14.193507 11.355044 1.4891958 -9.587598 2.4068213 -0.46043888 20.78561 -16.608927 -11.955305 -9.503106 24.799942 7.638363 7.326748 -9.951711 34.343033 -3.1191928 9.575387 -28.352098 -3.3599195 -8.495072 14.867941 7.9282365	Alpha-L-Rhap-(1->3)-[alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->4)]-alpha-D-Glcp-(1->2)-alpha-D-GlcpO[CH2]5NH2 is a pentasaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 an alpha-L-rhamnosyl-(1->3)-[alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->4)]-alpha-D-glucosyl branched tetrasaccharide unit It is a pentasaccharide derivative and a glycoside.
11966287	-0.28486902 0.8794863 -1.3226345 0.75997704 -2.112621 -0.2769196 -0.15605637 0.51392055 -0.37410793 1.9550457 0.5729589 -0.11555788 1.3092948 0.7581801 2.2485135 -0.80172426 0.013247542 -0.8160305 -1.6648105 2.1760893 -2.394704 -1.160781 -1.1195662 -0.6900678 -0.99675506 0.8880326 -1.5257056 0.9374691 0.23223992 -2.6176484 -1.4649006 -0.59977996 0.9972917 0.83431894 0.74672204 -0.10924074 0.8935158 0.7168399 1.3106236 0.15279946 -0.70422703 0.36577696 2.0912073 -0.74182755 -0.026255488 -0.9866437 1.8450223 -2.000101 -1.6267291 0.28030777 2.442346 -1.1578896 1.4317768 -0.11001551 1.2530137 1.1132447 -1.1455758 -1.5094771 -0.8295764 0.634405 0.806749 -0.58233345 -0.6448964 1.3884112 -1.1527418 1.0832795 -0.5433467 1.1301682 -0.39128536 -0.39755896 -0.53038335 1.7973905 -1.2921672 -0.10169405 -0.67036986 0.1659209 -0.7818146 1.0914325 -0.19980687 1.8795668 -0.44095543 0.017080978 1.7621428 1.0650959 0.04484941 -1.1218718 0.5918182 -1.5837 1.6676031 -0.97299546 -0.21265376 -1.4132992 0.7253081 0.02168952 -0.1604591 -0.016800694 -0.020734936 -0.97267866 -1.9993654 -0.37718764 -0.58932257 -0.7942416 -0.4825794 -0.18269926 1.9760616 -0.9219036 1.428447 -1.4051422 -0.85215604 0.5969887 0.14642935 0.10134852 -1.1220164 0.3007576 0.60437465 0.9469588 1.1753924 -0.49682444 1.2302928 0.35801864 -0.61261415 -0.62104183 -1.3064382 0.101193234 0.3131712 -1.533422 0.46713173 0.8733499 -0.029337466 0.108081095 2.2510605 -0.3077412 -1.632034 0.08824989 1.3573005 0.86894524 0.34323788 -0.86637515 0.017299898 0.67663455 0.8104293 1.5812308 0.1825385 0.99348336 2.343114 -0.88862777 -0.93802565 0.64210343 -0.1543391 0.3102751 2.1282468 -1.9892786 -2.0311646 0.9161088 -1.6026223 1.243435 0.5714421 0.6928894 -0.7708545 -1.4604169 0.38217556 -0.32124826 -0.7352141 1.1855004 1.2613957 -1.7831564 2.20519 1.2817769 -1.6703702 0.2459439 -0.48919874 -0.98213387 0.6122449 0.7495005 1.964935 -0.8614093 0.14834718 -0.8194382 0.0014875233 0.46930242 1.2073259 0.34074944 -0.66635007 -1.1655414 0.21840404 -0.20500052 -3.7644732 1.4450231 -0.7750016 0.18380801 1.9073961 0.014123492 -0.48077643 -0.1367208 0.44288078 0.10971376 1.5528911 -0.05563579 0.89678603 0.23522374 0.18019494 -2.5766013 1.1438916 1.1057336 0.198122 -0.35337287 0.27907926 -1.7890109 0.40554535 0.9458492 0.23173103 1.9598912 1.2039505 -0.067379616 1.5814677 0.5547742 -1.5845082 2.0422378 0.5302776 -0.3404512 1.8201667 -2.5483706 0.18540606 -0.86035824 -2.1859822 -0.14824495 -0.43188438 -0.43059355 0.679339 -0.19172376 1.6961203 3.0739546 1.4853394 -0.9450643 -0.13788249 -0.2374084 -0.50718856 0.8481153 0.19591534 -0.53416586 -0.117556125 -2.3691144 -1.4252628 0.65937173 -1.8127439 -1.3790009 0.53078264 -1.3456379 -2.8792105 -2.0977826 0.4000324 0.790745 2.631053 1.0200568 0.72126496 1.0227692 0.6279284 -0.85877407 -0.14507234 -1.03834 -1.6909206 0.925552 -2.8711405 0.15475136 -1.2006214 -1.5795687 0.11710399 -1.4153509 0.3541944 0.7084272 -0.8694049 0.6214267 -0.12285824 0.58720124 1.0736579 -2.391741 1.334661 2.0593612 0.40128082 -1.0994899 -0.035482123 -1.3415984 -0.78206897 1.9754736 1.5527309 -1.6090959 -0.8745631 0.99253994 -0.4585773 0.7316593 -0.65133226 -0.25220197 0.8980318 -0.59850955 0.94122356 -0.07612628 1.2147046 -0.09513734 -0.84880495 0.42191198	Cyclopentadienylium is an organic cation obtained by abstraction of a hydride (H(-)) from the methylene group of cyclopentadiene. It derives from a hydride of a cyclopentadiene.
14274765	-3.0141037 4.791061 -0.5303743 -2.4297855 -0.53603244 -10.733099 -6.9422145 -0.032311626 -2.0917952 3.6171274 11.070759 -10.568704 1.6671858 11.97976 7.7051587 0.13097042 5.6999674 -0.013256356 -13.897305 8.325242 -3.2501187 -5.2012296 0.4426012 -8.765861 -2.63503 1.6178675 1.2822412 13.236962 -2.3407922 -3.3040543 2.6842332 -3.2736187 4.7520733 6.4776716 4.226735 4.156054 1.7596902 4.1691847 1.1364995 -1.3227078 -2.8075795 3.3076556 -1.1398555 -7.0089335 3.290537 -6.3537345 6.5507355 -5.615427 2.4039793 6.289668 6.844566 -1.995389 3.9456918 3.2644093 1.3566035 2.0283785 -6.559947 -0.55127287 -2.546577 -2.860838 -3.4414237 -2.1854582 -3.8515954 5.9824247 0.078812934 -3.665225 2.5301223 2.4313245 1.9890848 -0.07673535 3.3398411 0.74369454 -2.7745037 1.6154355 -2.0256724 -4.633645 -11.120925 12.646838 8.657795 7.909506 0.46651232 -4.86146 -0.6113543 0.3757111 2.2256503 -2.9755712 -4.6426334 -4.3329725 11.697425 -4.0462794 -1.8272734 -5.2119613 2.1377661 0.4436694 1.5983164 0.57322276 2.888862 0.65276444 -4.089919 -0.93189853 2.1683793 -8.131491 -8.523024 -2.1832175 3.836886 4.1274824 -0.5015082 -6.852055 4.1374454 1.6052989 -3.8270235 -1.6099287 -5.3713427 -4.214044 9.113564 -4.655685 0.20953226 2.0160987 2.8092093 6.8682365 6.820709 0.03953904 -3.3844383 -1.8034847 9.2584505 -11.762913 8.610145 6.5478086 -7.0639677 3.8501427 1.8211485 0.39440063 -10.440425 2.2776616 11.220561 6.4875636 -0.45761785 -3.6033602 6.7732635 9.462149 -4.57531 -0.053276025 -0.91257924 3.806139 11.482614 -11.411904 -3.7868688 2.7499883 -7.2739387 2.8211477 6.9837427 -2.6603136 -14.74493 3.613973 -1.3926072 4.2187943 7.5604267 1.4648455 5.160168 -8.8938675 -8.094638 1.0594976 -1.1559058 -3.473244 9.422461 -2.21387 12.152378 8.386953 -5.2465286 -4.076133 0.6684868 4.507201 6.5431237 -1.4560531 1.4016852 -1.7814878 5.543322 4.397726 -5.0836153 1.6664689 3.624026 -1.9833816 -10.19935 -4.5045667 4.6417317 -2.9565344 -6.347676 0.5828986 0.30712888 1.5859596 3.8410556 -0.8339015 2.7928805 1.0553768 -3.9853323 2.0350468 6.365122 -3.8297763 1.7310054 0.41777682 3.562222 -5.213979 3.719588 5.515545 0.714347 -1.5440853 -1.8583229 -3.146976 5.4186387 2.7096317 -2.2526808 5.446709 1.7351639 -5.0618954 4.5799146 1.3573349 -0.88919103 2.111826 1.1753484 -3.7820845 4.499715 -6.433242 -8.072907 1.8180611 -6.802473 -2.179185 3.7394369 -0.19533238 0.73068243 -2.4947643 5.6882167 10.389436 1.3711343 -3.0246012 -3.4506023 -0.756382 -1.6878893 0.23230386 -4.280977 -3.5379062 -0.9242919 -5.642181 -3.7827327 -0.35642874 2.2765877 -0.5824324 1.2349262 -0.76309973 -3.6497993 1.2418041 2.5288818 7.7969284 2.8037486 1.7199072 -2.5089097 -1.2489693 4.1355224 -7.3957825 -1.2169397 -4.9278646 -2.2000175 -7.6906924 -4.9008346 2.0050852 -7.799082 0.8073183 1.3508469 0.9915448 1.323271 3.1481173 1.4795091 -4.8623853 1.5425056 8.657705 8.627713 -0.55113184 3.9978356 5.730217 3.225089 -0.051797956 -12.412154 -3.598797 -5.9430227 6.820073 7.40411 -5.261243 3.4481175 -1.2335995 8.02053 1.8234288 0.5064936 0.0697342 8.825298 -2.3779497 2.9905043 -5.9528227 1.2424908 -3.248242 4.0252786 7.3967624	Glycosmisic acid is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, a primary alcohol, a guaiacyl lignin and a member of guaiacols. It derives from a coniferol and a ferulic acid.
441714	5.676133 6.5466003 2.107513 -3.516733 -6.190166 -9.5618725 -7.2557354 -6.3647833 7.249606 6.7502465 9.027574 -5.6123695 -2.5230505 15.326133 2.803631 2.5463297 14.912746 -3.1179783 -15.258653 11.857366 -2.802569 -9.854775 -10.323238 -0.8590583 -12.099556 -0.5783206 -0.42317092 15.774282 -0.45850167 -5.7375755 4.7399893 -0.82565635 -2.7815375 9.653598 13.953959 -3.2883573 -3.2461526 11.201755 -4.569795 -3.5537686 -8.226917 8.156822 7.621592 -5.17838 2.4841626 -7.2763934 0.67274207 -3.159094 -1.3860266 7.061182 8.441906 -10.531893 4.804926 -1.338623 5.2283573 7.7965684 -4.9388537 8.113099 -7.296662 -2.1938422 7.757214 -8.973677 -5.1096616 21.901073 -2.3451443 -7.065497 2.7920048 3.6100063 4.322312 -3.0961945 -9.368749 0.3015567 -7.845787 3.1039798 5.623692 -2.4230058 -7.849542 14.673134 2.931005 10.297894 -5.924523 -2.5639803 -2.1341345 9.448614 0.22498856 -9.626496 4.927944 -3.4695494 17.754503 -5.500388 2.1901171 2.3897002 -1.4018974 2.1410413 -3.9565022 6.6117578 2.2386124 2.8341238 0.0365164 -3.2404222 5.037514 -8.183254 -11.119007 1.2569507 7.2385163 7.5801344 -0.2762996 -14.6731205 -8.058978 13.090785 -5.782 3.3149848 3.4350867 -1.36947 15.655874 -6.4197145 -0.6485542 3.3018239 7.6471925 3.6805794 3.1171832 3.626197 -7.359195 0.32805836 9.889524 -18.806013 13.474577 4.0467563 -5.379752 11.978388 2.2318673 2.485135 -14.06555 11.822768 15.352931 5.1891456 7.380388 4.8428802 12.491754 11.225631 -6.1940374 1.6157322 -2.7488263 -3.3930855 5.604079 -9.088059 -8.806914 10.415217 -5.247246 1.8162524 -1.5720925 4.6186028 -7.760726 3.0528598 2.6176987 5.326377 8.4578 8.071376 12.463311 -4.453806 -14.805638 -1.2558708 -8.492206 -1.9883673 -5.7766614 -3.8884494 20.88845 7.9155345 -15.155347 -0.412471 7.784624 9.056965 4.5076385 2.614181 -4.5781403 -1.0862997 5.4296436 11.995021 -4.007247 1.9228292 -6.261302 5.4633484 -8.539869 -0.66376 5.30684 -3.709059 -2.3520863 2.0157158 2.163911 2.3318555 5.58626 3.4698083 2.6066272 -3.1233969 7.8149 2.2270155 7.104054 -2.6213264 4.373664 6.665266 4.904379 4.1665316 4.021573 10.026925 9.0067425 4.400322 5.524192 3.303992 3.2453306 10.228592 -0.6179601 -5.797411 -6.7132397 -8.389844 -1.3672699 3.985079 0.30713445 -0.25262478 1.8671962 2.0328767 4.081112 -8.063989 -2.0145495 4.024068 -2.7552 -9.341734 -4.835583 1.4998207 4.4546585 4.5235267 4.826021 1.7112308 1.9089797 -1.0169933 0.67233324 5.705765 2.9393597 1.4260983 -8.026814 -6.3933673 -4.2037487 0.037159234 -3.7320008 3.1156778 -2.7014422 -3.6174726 -1.1857393 2.268647 -2.5041246 -7.430583 1.1161983 -0.7905991 -0.4833163 0.47674677 2.3533382 7.561278 -1.4409422 -7.1670885 1.5975204 4.4491844 -8.647582 0.7591844 -4.333718 -0.7994605 -0.35792664 -6.101745 -0.64532316 -1.6325976 4.479918 -2.6571872 1.7845652 -5.4264293 -2.4783726 5.3516726 12.21556 0.22146074 -1.7600701 -2.42352 -1.6577265 -1.9686413 -8.281858 -5.602634 -7.352185 4.4735055 1.868084 -7.4469724 -5.892602 -3.025685 6.166246 1.445679 3.4871116 -5.0489683 20.479683 -1.1392705 -1.6245321 -14.469787 -1.8258295 -3.1323202 4.857475 10.38604	Browniine is a diterpenoid that is aconitane bearing an N-ethyl as well as several hydroxy and methoxy substituents. It derives from a hydride of an aconitane.
11525740	-1.9014378 7.870083 -7.901999 -4.8063197 3.1918678 -6.7050424 -11.224758 6.3889065 -4.3272343 5.0124083 10.46999 -12.528563 0.79775673 14.54024 7.5664167 -5.679646 4.0422626 -0.27142036 -15.117287 7.035128 -8.094109 -2.2624815 -0.5442465 -6.6448016 -0.98033285 -0.03714721 -1.2550408 8.6996975 -4.623977 -9.420243 0.57224697 1.8744847 3.0865514 10.548917 1.1353648 6.9616575 1.860288 6.12222 1.4914834 -2.9013865 -1.3438156 4.5704794 1.3748069 -5.2040153 -3.8689146 -1.8245769 12.844072 -8.289366 0.51957726 5.7454267 6.991332 -0.90526676 6.2831907 5.27436 -1.6505177 0.32490164 -4.376499 -5.5195045 -8.500709 -2.9216743 0.48436838 0.15059823 0.3077892 2.1221137 -6.81397 0.73162353 -0.654087 3.7163296 -3.4231744 4.4196005 2.3040264 -0.40090528 -5.7101088 -1.0536145 -4.9336967 -0.0010653138 -6.8885016 8.159271 14.0080805 12.557121 3.5985663 -4.3333035 1.3813888 4.0392523 -2.595708 0.29823458 0.037289694 -0.27406454 10.627593 -5.813278 -5.9924207 -7.942598 -2.288807 1.1407033 0.91875494 4.661247 2.9622102 -1.150693 -5.754938 4.2596946 -6.0259776 -8.244729 -8.336993 0.9949875 4.189546 0.07168798 1.4878737 -6.9860396 0.4611848 5.1187134 -10.164002 -1.4248042 -6.980827 -8.029664 9.935349 -4.6792693 6.4574947 5.7902393 -0.13719808 11.711198 5.7715926 -4.049945 -8.197075 -3.2280512 12.534082 -7.833565 14.471607 5.0401 -0.29810095 6.233217 9.320987 -0.08540394 -11.725191 4.3305426 10.165767 2.7835958 -0.60327107 -7.4433255 4.238607 9.590121 -5.00065 -3.0229862 -2.1672184 3.1903353 11.70154 -7.1039386 -5.4285583 5.8753204 -10.953129 0.7122505 12.619858 -7.753584 -14.48556 1.4063191 -4.028678 -4.233316 4.3767204 1.290795 1.4278408 -10.167623 0.8919125 -2.2203023 -12.884419 -0.68063676 7.8190894 -7.585586 12.348909 7.465618 -3.2185345 -3.8166304 0.90497035 -4.257964 11.948682 -0.3726672 5.1428266 -4.380834 5.7325487 2.5966475 -5.7029676 1.5951328 9.321596 1.1893467 -3.4216425 -3.303036 6.7194047 0.35318083 -8.962448 7.7782707 -2.4016874 0.24852341 14.6825695 -2.3170948 -1.4246943 -2.0759249 -4.3898897 -5.9315953 -0.5620369 -3.636113 -0.61211735 -2.0748768 4.7235246 -14.65483 2.8400753 3.2394261 0.11393912 6.35334 0.5888947 -2.5201213 11.344896 6.3032064 -3.9099967 13.396662 6.1845326 10.00963 7.3531823 5.903029 -0.44578207 7.8073273 -6.0281878 -3.061707 2.3553832 -18.012562 -11.877271 -4.706163 -9.244727 -1.5467939 11.724715 -7.7077436 4.8551564 -5.5279174 1.3059535 15.906112 1.192853 -6.219242 -1.9642768 4.5397663 -1.9254274 1.4745656 3.617153 0.2685675 2.5873857 -9.457747 -5.8350134 0.25329465 -4.1356206 -2.2898357 9.314047 0.69054866 -6.54429 1.6808889 2.283587 7.725606 11.09538 -0.06807384 -9.286897 0.9124549 4.7212462 -4.845248 2.3717456 -10.844872 0.89010394 -3.1490276 -7.250577 7.9878163 -8.752401 0.784299 -3.2595742 3.5753722 0.3437176 9.160374 2.7151456 -2.3986447 3.5109453 11.443721 16.094534 -11.86748 4.9742827 6.031353 2.4503336 -2.49075 -10.703558 -9.54138 -4.387267 11.385846 6.822454 -5.244986 8.23719 -1.6716833 4.7541957 -3.3155227 4.143054 -0.8863276 9.287598 -6.294249 1.1060747 -7.894987 0.8551361 7.118794 0.7830134 2.7529063	Pazopanib hydrochloride is a hydrochloride salt prepared from equimolar amounts of pazopanib and hydrochloric acid. Used for treatment of kidney cancer. It has a role as an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, a tyrosine kinase inhibitor and an angiogenesis modulating agent. It contains a pazopanib(1+).
8907	1.4133831 2.7836642 1.1337355 -6.343781 0.10001475 -3.9698567 -2.3828459 3.9505591 -4.4551454 1.8275434 4.934352 -7.756494 1.5616399 -2.1490872 -2.0056756 -3.3042016 -1.7150954 3.8365986 -7.642154 -0.4645928 -4.956543 -2.3557134 1.2104324 -10.391431 -2.4484906 4.647938 -0.11198429 7.880056 -4.9513884 -4.651997 1.6231052 -4.503344 -1.8195567 5.1718073 6.1617126 4.9971957 -4.116115 10.625249 -1.7852734 6.1869 -2.0315084 -6.6765924 -1.2687734 -3.2932932 -8.796084 -1.3776824 -1.358968 2.3557782 0.40231955 5.9622345 6.704906 2.8526676 4.059625 4.5571146 3.7886279 -5.8207283 2.4368408 -1.9905391 0.04427016 -2.6000912 -2.4828293 -9.448272 1.1117046 11.282606 4.4037275 0.9483834 0.057498112 -0.15323153 2.9841447 -1.6271788 -1.1064316 -0.038822114 -5.3448954 4.63524 -2.201856 -0.21097139 -1.9057473 5.0672097 1.3949264 2.3328755 -5.304093 -0.79866886 -0.49898174 5.815328 2.065968 -0.9242517 2.7101972 2.3211286 10.692261 -5.384823 1.3193178 4.6945033 4.4680066 -0.16294813 0.5080963 0.1286686 2.1398332 0.37531832 4.201783 5.766882 4.285866 2.7699418 -3.684251 -0.22746658 -7.852283 3.9464912 1.069653 0.2777545 1.759941 7.825714 -3.497522 3.1668193 -7.084946 -0.958725 0.36904484 0.1604816 -0.70247936 3.7063193 4.3178353 7.114131 8.823724 2.78903 -4.7826443 -0.42959774 2.821779 -12.066736 7.03356 8.858242 1.8590351 4.7974343 10.350327 -6.2108703 -4.741936 3.9294677 4.971032 -1.5879393 3.2259827 3.3790655 10.862544 0.07831654 -6.3209867 0.8571125 -1.7117862 2.8964558 8.574548 -13.231159 -4.204486 8.20033 -6.145103 1.1210585 1.9633509 -0.6648823 -6.564768 3.0869439 -3.7531333 2.0705593 4.1253295 8.331967 11.711639 -1.4499848 -7.8340783 1.5925894 -4.5740585 -6.9217415 4.9221754 0.9652571 5.4768205 8.532159 -4.1461945 5.7039776 3.3766556 7.851356 -1.8759043 2.0426793 -2.5274096 -1.6200111 10.568639 4.6935635 -10.90526 -11.436711 1.6626772 1.1352576 -3.6009903 1.7926589 5.8297973 3.572035 -2.9758234 2.1407654 3.927453 8.006326 1.9979007 11.059399 -1.7859187 -1.383657 0.12684005 -0.7409271 1.3375889 5.954785 4.26675 1.902805 -5.7281976 -0.17591672 3.0098212 3.7942367 0.89363873 -5.749518 1.6019316 0.39271075 0.3357446 1.0275898 -3.8150263 -2.0422032 3.7482252 -6.777173 -0.28511822 -0.060318045 -5.7072268 -0.9167957 7.1039515 -2.1179411 -3.1361182 4.2460337 -5.0851235 3.6550667 -15.0571 2.5635784 -3.630784 0.8509095 -5.995231 5.987859 1.6750721 3.0773363 -5.301903 -5.0305996 2.1187854 1.0809733 9.44855 0.31895828 -3.4307976 1.2515209 -1.4505241 -1.041645 3.6187534 -1.6679888 2.2584126 2.5221329 2.3130105 -1.9127427 -3.6952393 5.122277 4.860618 -1.1987331 -1.216727 0.72022015 1.0710213 -2.020706 4.581477 -5.2053165 -4.937287 -2.593099 1.460238 -3.957489 -0.8786164 -3.1516876 4.975165 0.7023682 0.075783744 -5.209463 5.8399286 -2.3824964 -3.746321 -4.688373 1.4930265 2.7029934 1.2571372 7.8438654 -2.612527 -3.2745335 5.6615987 -4.0332065 -5.357884 -0.52828074 -3.2726545 -0.71356344 6.8624315 4.2398148 1.198187 -1.8245997 4.6703925 3.9135737 7.4182553 2.697342 5.516107 -1.9305375 2.4013128 -7.717189 3.6078444 -0.5055353 2.692651 4.3857307	Isopropyl palmitate is a fatty acid ester obtained by the formal condensation of carboxy group of palmitic acid with propan-2-ol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a fatty acid ester and an isopropyl ester. It derives from a hexadecanoic acid.
13831063	-3.0383496 6.374562 -3.3047762 -5.0820847 1.2935927 -18.18414 -5.695291 2.335273 1.4498239 3.5236917 12.128138 -13.81594 0.7208699 21.031454 15.531719 5.0883946 13.260256 -0.8587351 -24.5608 10.409287 -6.436447 -15.951043 0.6076231 -10.97362 2.0878272 2.273356 2.5163803 17.760002 -2.273114 -1.0985315 1.8368374 -4.295602 9.640804 10.6437235 4.8998747 2.8835592 1.8890148 4.4665604 -0.22002186 -7.4162917 -7.6781135 2.526633 -0.3896159 -12.35286 5.751594 -6.3013716 14.127769 -7.3309383 5.355249 19.891127 10.861156 -1.4869344 8.203614 5.10449 0.2007296 8.136407 -17.25608 -2.099122 -4.6967816 -3.6498353 -4.8808055 -7.1839185 -4.0466366 5.7769055 -0.4498488 -8.0269 5.034817 6.5838947 -3.8362327 6.2627273 7.8088155 -1.5823652 -1.1228827 2.1267974 -1.9728143 -12.030852 -15.613545 22.068287 16.602242 10.2204685 2.9909222 -8.717544 -1.8457772 -1.6681553 3.4692924 -5.1321573 -0.69366956 -7.3780017 20.457886 -7.4817305 0.0851607 -12.000416 -2.4078784 0.3563419 2.4334073 4.320713 4.527535 3.784836 -9.595663 -2.1206608 6.2429814 -17.151623 -18.494787 -2.4862804 14.879666 4.086749 -4.4070497 -5.2909184 5.0752177 -6.191681 -10.086927 -1.719237 -0.5976802 -0.543376 17.775812 -11.973276 0.28920886 -5.0472617 6.540026 14.181944 9.727954 1.6847261 -12.206703 -6.1260242 16.292673 -16.255518 10.881135 10.724175 -13.357103 6.621111 1.3537673 3.2771063 -17.556576 -1.2120285 24.460468 13.332336 -1.8452641 -6.8602886 10.217606 16.122137 -7.8942747 -3.7925475 -1.2944272 9.218651 20.268215 -13.623565 -4.285578 2.8045537 -15.846616 3.4711545 15.940782 -3.8024945 -29.229982 6.7663784 -6.932364 6.735756 17.685413 3.0543392 -1.5877569 -15.817296 -9.7547455 1.6801796 -1.1245108 -6.8077335 12.829523 -5.2420244 26.568403 9.28248 -6.092035 -12.956776 -3.0178833 6.398517 14.5483 -5.0125666 2.1715164 -1.143559 6.455339 5.012052 -6.3716497 11.464125 3.8766048 -4.3057027 -21.756605 -7.918167 7.5771403 -6.8359 -6.345554 0.55617285 0.074263215 5.171582 7.04947 0.87368065 2.812039 3.5180335 -14.825321 2.3313708 9.684426 -6.375256 -2.523253 -1.9886168 7.579613 -15.854053 7.4483066 8.72491 -0.52932626 -4.228147 -3.9618733 -4.695873 8.660031 5.6798353 -1.1356108 10.216307 -2.7851439 -6.680344 4.13912 3.1479113 -0.6395019 6.504553 -0.2653808 -9.264284 6.319974 -16.148409 -7.9361405 1.0947056 -11.011023 -8.607977 6.9035015 -4.418061 2.1783977 -8.374169 12.897818 13.610303 7.0419154 -0.36350125 -8.753103 -0.1606478 -4.2113614 3.1593251 -2.102138 -10.241301 -0.12357874 -12.434834 -11.2661915 0.97891915 7.1709423 -1.9141793 1.1308794 -2.2137175 -1.6016436 1.3896301 4.072692 16.204948 1.5260696 7.357345 -3.8838463 0.7297067 4.456113 -16.604877 -0.98590565 -5.246231 -2.8671734 -10.6495 -7.666169 4.7054887 -15.825862 0.51344967 2.4023402 2.6559274 3.728277 10.239145 6.5704956 -6.1044035 -1.3627896 19.21495 16.163122 -1.9242991 8.844792 9.163096 5.958498 0.25852126 -18.950703 -10.99522 -8.630219 10.232665 14.312342 -14.876493 1.5474123 -2.821408 16.787745 4.718268 -0.8152308 -1.6002215 16.445171 -1.072826 3.0779748 -13.624643 8.729571 -10.912216 7.036191 6.977406	(+)-gallocatechin-(4alpha->8)-(+)-catechin is a proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-gallocatechin and a (+)-catechin.
131841459	-0.7747197 4.988177 0.20613727 -3.9618309 2.2585685 -5.1847215 -3.9646366 0.7322992 -2.7814255 2.1567543 4.8569117 -5.558226 2.0961041 5.320246 2.3466225 -2.5737493 1.9348148 0.37936306 -7.0062346 5.692997 -3.693998 -1.8107793 -1.3100953 -7.154974 -2.4868383 0.5297543 1.0430646 6.1919804 -2.7294059 -4.3151493 -0.8629259 -1.1175581 1.377126 6.7552795 2.9588747 4.780272 -1.3052691 4.7198334 1.8135576 1.3675379 0.15433806 1.0426854 0.42160827 -0.963858 -2.282908 -2.4730794 5.0328417 -1.5392755 0.56230944 4.349451 4.9609795 -0.10994506 2.5807993 3.8264346 1.4777735 -2.500586 0.8655655 -2.2131684 -2.8352394 -1.6025679 -3.0639625 -1.9890562 0.5767901 4.8788166 -1.9502652 0.37723467 -1.3379561 1.5527732 -1.4458089 1.336016 0.6661539 1.919499 -3.2350688 0.26595932 -3.0643494 0.29471442 -5.0289454 4.67612 2.9956892 4.7270966 -1.7901179 -3.132271 0.39047682 2.6063645 -0.17658965 -0.16918711 -0.92391264 0.63926065 5.16584 -2.537346 -3.4373848 -0.8106452 0.69794625 3.2581136 1.6044803 0.5425947 0.4994953 -1.0347198 -1.8822725 1.6408279 -0.75570184 -1.0968082 -3.8578625 -1.5998734 1.1112051 0.013190836 1.2434899 -2.6483188 -0.1842364 5.8519654 -3.6499023 -3.3787668 -5.8562284 -1.0856414 3.805921 -3.7366505 2.5699542 1.6625762 1.8558803 5.3948274 4.0442905 -0.40678447 -5.6101775 -1.772437 6.9590654 -5.6253166 8.774985 3.2430634 -0.7167684 3.3089836 5.323244 -0.91005385 -7.2518516 5.3875937 5.9278865 2.293013 -1.6275861 -1.3781312 6.292782 6.1232076 -2.8897989 -1.8750281 -0.11487317 4.0971484 8.372836 -4.905467 -3.266041 5.0143013 -6.7646146 2.7292988 5.185397 0.2877388 -8.691148 1.7419331 -2.1873527 -0.4356286 2.7028503 2.4378486 4.4510846 -6.9670596 -4.902423 -0.44200885 -5.2930255 -4.2083364 4.225886 -4.26582 8.439109 5.514472 -3.5387027 0.30251867 -0.57168305 -0.45802078 4.1533117 -0.7860617 2.9088528 -2.6346996 5.877818 2.3612294 -3.581837 -1.0693243 4.569576 -1.7386577 -1.1552111 0.568653 4.7372 -0.7725512 -5.2553697 2.184699 0.071853116 0.5182769 7.437685 0.08545231 -0.9149602 -3.0016353 -3.676494 0.3739552 1.8287795 -0.84871864 1.3677922 -2.0691376 0.0057313144 -5.931849 2.4968874 3.8912363 -0.9255407 0.9608296 0.66015106 0.09388466 4.8194423 2.3736582 -1.759119 5.3018117 2.404584 0.9870318 4.747125 3.2054188 -4.191389 3.3823633 0.22054732 -1.0806109 1.8308003 -4.9891224 -4.8723183 -0.32313615 -9.123108 0.82395434 4.152483 -2.7917404 0.2889132 -2.014096 1.4402206 5.5591373 -1.6378292 -4.05498 -1.5174993 2.419767 2.8161767 0.79509413 0.8580083 0.9801255 3.7923045 -3.4476407 -0.9543656 -2.1840737 0.082408756 -1.9327046 4.123952 -1.1717411 -2.5676596 2.9039135 4.0327044 2.5664887 3.258368 -1.090719 -2.1788168 0.07900834 3.8838568 -5.332418 -0.38374346 -4.334483 0.07527311 -3.6943867 -6.458392 1.708386 -2.7943358 1.2315183 0.92943305 1.1134503 4.0443788 1.2076505 0.048854828 -0.7453598 3.4657135 6.5784564 8.290269 -2.2881317 3.1463742 0.26588315 1.2839074 -2.4289722 -5.459536 -4.5479975 -3.418442 3.8673704 4.706001 -0.7083964 2.9377632 -0.94349104 4.441281 -2.03224 3.561078 1.0633096 6.165787 -3.0305653 1.9705254 -4.5714254 0.502621 1.3208873 1.3289193 2.9768069	Hydroxyalbendazole is a member of the class of benzimidazoles that is albendazole in which one of the terminal methyl hydrogens on the propyl group has been replaced by a hydroxy group. It has a role as a drug metabolite. It is a member of benzimidazoles, a carbamate ester, an aryl sulfide and a primary alcohol. It derives from an albendazole.
5283704	9.908488 9.259428 -2.5748456 -2.1438947 -7.9713306 -6.006905 -6.528742 0.89209366 -3.461214 11.6338825 7.9472885 -7.389776 0.97548443 13.713362 1.1413596 -0.11119464 14.858293 -1.1838515 -9.83098 6.2483478 -9.867614 -6.712538 -7.2663097 -6.8978834 -10.650865 1.1991174 4.4295506 19.537933 -2.3585398 -4.042743 1.0880766 0.9278487 -1.5211755 8.715239 13.672341 0.5527034 1.5423216 1.8722167 -5.681225 2.620675 -4.4353704 -1.2409002 11.426023 -1.1903503 -4.280441 -3.335669 4.8163595 -2.312932 -2.9479542 4.03158 8.048368 -0.651968 5.549282 1.3438817 1.7466614 8.238013 1.305036 5.146308 0.6284096 -1.6300917 5.6334796 -8.8526125 -2.525509 11.546994 -1.0561792 -0.6724394 4.0083222 3.8826752 2.8623333 -5.1227765 -1.1231389 4.767017 -6.2032037 -1.3104393 4.57726 -4.3762403 -4.827183 12.327896 7.62257 5.059225 -4.0927186 -1.2106333 0.005607195 10.436684 4.5311255 -7.620604 3.0126896 -4.80727 17.286777 -7.1966753 3.7055001 -3.1321864 -2.6356597 3.1730201 -4.050322 6.497516 -1.1495668 1.8484415 -5.023488 1.0950804 3.807201 -7.8497615 -8.285836 -0.19311273 4.6807375 4.19623 -10.14321 -0.46053606 -2.2779922 8.627647 -8.887108 0.4883981 -0.81588626 -3.047731 3.3550794 -5.8101783 -4.247571 -0.41995314 8.249175 10.555245 3.1252415 2.908244 -2.9350533 -2.7672877 5.9606504 -11.812151 11.248408 6.4602776 -3.8057582 9.926372 6.1628513 -0.8713207 -12.635301 1.594582 10.395096 0.4050545 4.226686 4.9545326 9.653922 7.143055 -8.22545 -0.80860746 2.927145 9.032079 4.262791 -7.8679767 -7.842552 7.802577 -5.5154285 0.06530024 -4.606299 -5.2996063 -10.715963 6.743306 4.7941885 -5.134605 2.3331127 6.131258 7.6605635 -4.64328 -5.580726 4.8178444 -6.5016184 -6.6919584 -10.007988 -0.6874387 10.203896 3.7705832 -2.0634956 -2.6798475 -3.8042672 7.8353252 1.0723199 1.4973528 -2.2350397 -3.265308 1.6867818 9.747172 -3.7612603 2.38787 2.3800592 3.3944757 -7.2401075 -0.24549223 5.656211 -1.1055988 -3.9779778 -0.22886358 3.1170125 4.769952 8.519299 8.492372 7.258026 -7.2593055 2.0808506 5.676703 7.5294766 -1.7808704 3.5646656 5.4327135 5.0275116 -0.79798687 6.6573267 5.9743185 2.4490068 4.062439 1.8098333 -4.272549 4.3322024 3.539755 4.2532454 -0.46779692 -2.723033 -3.9046612 2.8694863 3.1758914 0.23391151 -6.813565 1.3157493 1.4122974 5.6062994 -3.4021864 -3.220792 1.1644539 -5.4115396 -6.6257195 -4.9422956 -0.10880421 -1.6954151 6.5258403 1.6152117 0.11192032 7.352527 -0.7162113 3.9744904 1.8273739 4.0886827 -0.09413075 -1.3330508 -11.0955 -6.2875586 -3.8031912 -3.6082501 -0.6922585 -4.3948903 3.7304618 0.095011614 3.535438 -4.228088 -2.3160386 5.241018 6.4989123 0.42079538 4.6218996 -0.9916968 5.3107686 7.261078 -5.088238 -1.45523 0.9639894 -5.643668 2.0549154 -6.4519053 -2.4147801 -8.633702 -2.1735504 4.983294 -1.5956808 7.626683 1.1658894 -2.1442337 -3.4238715 -3.8090503 8.874572 5.55613 -2.0104036 -3.1737065 1.4759641 -2.1151297 -8.303348 -15.218314 -1.2250433 -4.723625 0.9409572 2.5352964 -7.0757194 -11.38612 -3.5924888 11.068924 6.504419 3.6286185 0.23684047 13.235851 -0.4889289 -2.5972435 -12.925677 2.784768 -0.617209 0.8448907 5.062311	23(S),25-dihydroxy-24-oxovitamin D3 is a hydroxycalciol that is 25-hydroxyvitamin D3 carrying an additional hydroxy group at position 23 (with 23S-configuration) and an oxo group at position 24. An intermediate in the degradation pathway of 25-OH-vitamin D3. It has a role as a human metabolite. It is an oxocalciol, a hydroxycalciol, a member of D3 vitamins, a triol, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.
131708308	-28.658066 48.644608 -2.1872892 9.421033 12.422706 -203.20317 13.616329 16.789717 87.39029 37.779472 32.32474 -53.066525 -80.32385 53.498917 77.46557 -55.446827 14.25447 -59.974407 -194.88817 109.86458 -96.74874 -108.356125 -66.61596 -51.75315 -57.725983 0.35511225 10.337099 58.42187 -40.740654 -28.372252 -15.340366 -2.2320547 14.14025 106.057915 103.15368 32.895855 -46.009686 96.144356 3.9864612 -14.9987135 -71.676414 41.37668 9.199614 33.912636 -48.713455 -8.590161 26.04659 10.968327 -33.290436 169.86801 51.980904 15.673318 101.02838 49.72584 88.470985 45.44489 -72.45417 78.92605 -43.80062 -34.30547 60.494774 -53.203373 -3.8807027 38.607502 -93.13357 11.456518 44.530354 37.999393 24.85238 -33.636627 29.759287 3.9056766 -58.750813 24.552057 -16.252962 -80.47939 -156.33397 117.81028 41.586273 76.126915 -41.401638 -72.652504 -37.299526 46.65452 35.81222 -36.715736 -3.4502282 42.373737 73.96543 -17.148834 -5.723622 -14.668588 -43.62927 48.645096 -14.96836 -33.040558 112.939156 -25.41518 -6.5067687 -4.437955 11.164542 1.309067 -125.50183 18.152641 69.13039 26.043774 -41.676765 -32.440853 19.938927 33.402294 -126.84716 46.97038 38.32964 -25.860518 92.651375 -48.38635 -14.139488 58.383373 55.96762 111.88421 95.3269 26.416895 -99.219376 -88.35607 85.668915 -129.94154 155.18297 33.688637 -85.94617 65.12525 16.257439 5.954935 -70.600655 138.26562 141.96904 26.279856 77.33374 -46.858627 101.82123 101.04847 -77.77634 -17.048872 19.12656 17.475744 196.04236 -50.74375 -77.42667 124.76759 -67.031746 0.4689974 87.76217 -15.801215 -5.9504285 -14.181471 2.240964 57.80323 136.30615 42.702347 133.33267 -17.775433 -125.54382 6.3402348 -90.58979 40.567753 38.470707 -35.688644 207.56271 45.873287 -113.66502 -29.585934 94.96225 84.06399 79.1269 -11.00804 -27.442436 23.44867 128.35092 121.83231 -26.894646 -21.590883 -71.33561 75.110245 -88.59866 7.9559464 25.329243 17.393173 16.468184 -46.266003 46.733677 -0.31591555 70.64138 63.79943 61.666767 74.26388 3.06467 8.204141 63.84945 11.280812 -1.0051773 -0.7471406 -34.197025 -71.12543 85.60824 130.57805 48.645447 26.61559 -12.25777 21.031462 12.368202 94.42255 -21.426132 -22.065388 -65.01295 -20.494303 -0.80580884 59.061054 -10.994049 -36.187557 4.270748 -49.069645 -54.340492 -13.317872 -48.68541 73.43616 -24.164787 -101.99795 -63.279606 65.77802 47.16652 51.942486 1.3583752 75.1228 20.6138 23.46759 -13.377356 16.002508 98.59935 -1.7582672 -134.06798 -53.78095 -18.526855 -20.587893 -13.142699 -0.15654549 25.73215 13.694082 64.42811 -81.25069 -41.61676 -34.099503 19.52818 44.18646 -29.097246 43.37798 1.2125812 53.76212 12.456009 -115.927795 -30.582224 26.419832 -33.55928 -51.140606 40.69702 4.156783 3.6327047 -71.241875 42.79475 57.523647 56.90772 15.380289 11.985053 -13.775997 9.753982 58.57388 139.06325 74.96792 -10.764122 -63.896507 80.27928 19.360376 -32.48333 -30.782196 12.201279 48.52743 122.56064 -101.450645 -0.25578836 -31.9495 124.09683 31.86161 93.65556 -91.07221 146.37404 -28.195704 11.7392845 -107.88892 -33.427868 -41.175983 100.4309 32.739285	HP_dp16_0002 is a heparin hexadecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]5-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin hexadecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.
72551498	12.606775 28.399366 8.505854 -16.860231 6.7544484 -30.459026 -11.126337 19.356045 -8.421891 21.944817 31.86126 -24.046011 2.4448612 6.833431 6.6834097 -15.319314 7.447271 9.320913 -45.034325 13.139502 -24.452852 -20.0842 -16.185955 -31.780533 -22.99127 17.869581 6.219997 31.789396 -15.510525 -21.761013 0.42398775 -10.798119 -3.3410919 21.14722 35.50451 18.453861 0.014620006 35.59954 -2.8819246 14.400719 -12.497545 -16.447695 -6.765274 -9.514513 -30.08983 3.6873846 5.854953 3.2993228 -7.417649 15.573906 34.19833 7.627538 23.91283 18.069565 23.46503 -16.38378 2.3706772 -0.9695416 -7.819638 -17.59945 5.161046 -27.69947 8.295075 31.29174 5.5676517 0.24200472 8.866695 0.41927832 10.651941 -10.376969 4.292519 2.5925052 -23.86245 13.0678425 -3.9830222 7.1520753 -20.006702 18.678062 11.192795 8.635276 -16.640259 -10.007661 2.4526498 21.76993 6.482378 -3.8815787 13.748769 9.12628 32.743137 -19.908028 -0.04020451 6.3342533 17.78421 -2.0890257 -9.704831 -1.3955392 13.348752 -0.7103607 10.151398 13.340449 17.31371 13.17396 -18.184134 -2.7769318 -15.685848 5.9160113 0.975658 1.5466341 15.050801 33.655624 -25.581102 0.7584381 -27.075113 -8.050565 15.463366 1.8464972 -12.208965 10.0724535 24.085424 26.65839 39.84104 0.10967555 -25.13248 0.35579687 23.22786 -49.252956 40.1605 35.333202 -7.074841 33.563652 29.096542 -13.294108 -22.438242 22.002028 34.82576 -5.5577064 14.877913 1.1982942 42.905945 16.74458 -8.001181 -5.836899 7.9699206 23.125069 40.6328 -44.194798 -10.271362 41.62301 -33.459812 1.5986679 15.7443695 -1.2089733 -34.712765 5.3578634 -11.806216 9.058715 19.854076 34.17611 43.0036 -12.75624 -27.031773 10.045396 -24.08694 -19.692081 23.717047 -8.388887 30.087032 26.753273 -22.389965 8.944149 8.352704 23.65387 9.062571 -3.4179323 0.2542611 -4.682693 41.425323 14.187848 -13.633156 -18.941093 2.174134 3.8328822 -13.195702 -3.4099722 22.583223 5.205195 -8.095465 -4.404628 12.55444 12.665342 16.592247 30.159512 -0.014281362 -4.4057546 -5.047584 11.712739 8.314175 4.5374393 6.49503 2.3673708 -12.72854 -9.3085575 14.929192 17.479929 8.91249 -7.4285264 3.8464658 -8.760839 16.07003 9.757904 -3.8022523 5.035749 11.377017 -11.271661 1.7983358 5.6361403 -6.475055 -0.9045647 23.153267 -7.986492 -8.568658 5.097969 -16.663155 12.1475935 -43.432953 -3.9210453 -15.569862 -2.941503 -8.054615 9.208016 3.3080392 15.815927 -9.331021 -14.576223 5.8054614 1.7854025 34.83067 -7.172309 -12.260735 -9.645838 4.1156516 -4.430007 3.1290555 -11.68598 14.921475 7.821501 1.7377393 -7.4697294 -9.866991 16.911207 25.83618 8.968441 4.191964 3.8360648 2.2256517 0.4225193 17.860489 -25.90387 -18.674118 -11.949404 4.615373 -15.574317 -6.346773 -10.502984 12.746978 -2.293155 12.730251 -5.2054176 23.192108 -10.124304 -8.849348 1.5005714 12.679101 2.6160648 19.45682 24.690668 -3.9369364 -14.054167 14.0444565 -4.8298874 -7.5852942 -1.4656526 -14.656106 1.575328 25.667423 3.0005746 1.8792057 -12.337186 17.352877 6.0584354 24.084604 4.118884 21.914507 -7.342169 10.608236 -21.855158 3.2116833 9.74133 8.428763 12.008744	(3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-), a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA.
16217602	-0.48660818 -2.025339 -2.545759 5.170465 -6.9025893 -2.0458844 2.5339518 -3.1088986 -2.873161 11.671273 3.3011253 -3.1518707 3.8668525 4.14798 1.6406804 -2.1458216 5.3710318 -2.5404863 -10.084248 4.0432143 -5.7763333 -2.1766257 -1.1789277 -2.4525373 -8.917056 1.7342073 -3.0974016 5.7835155 -2.2907784 -6.4135213 -6.53234 4.505087 1.0721469 11.6398945 3.7973742 -0.58682454 2.785821 5.5084033 1.5381709 3.4116137 -1.7234063 -3.298568 3.828875 0.786155 -5.747323 -0.20263982 5.8811307 -7.1753974 -9.0641 -3.8249676 9.363283 2.206061 5.979318 2.1257946 5.264865 13.460098 -3.3945506 3.50347 0.36849916 -6.168813 7.449457 -7.205295 3.0735018 11.1790085 -1.7342609 1.7143292 2.8806796 0.5386581 2.6404152 -0.23901957 1.5511461 2.7175167 -10.710995 1.1835822 -3.7647157 -2.2428272 0.40721893 0.35575378 6.515059 -0.40053293 2.0382283 0.4786795 1.7868738 7.3314476 -0.173938 -2.6631207 4.701184 5.437379 7.3591866 2.54156 -1.9081988 -6.5423284 -0.94354725 1.8271484 -5.585148 2.528381 9.75517 -3.2502654 1.3815197 6.6368246 7.018872 2.0368803 -0.023989122 2.9494615 -2.8538575 1.6476822 -0.6043647 6.654235 2.561599 12.956323 -7.9716444 4.9737525 -5.0798345 -7.8356867 -4.6459146 6.2993755 -2.6422646 0.17258158 0.6490428 3.7547545 1.5797517 -4.988564 -3.6145191 -4.572168 -0.8612928 -3.877929 7.2662687 3.9314768 0.9763795 11.386901 2.515428 -8.022844 -5.5307617 2.5980859 2.6270247 -1.7400488 3.0796733 -0.5535766 2.993224 -5.811154 -5.244482 7.0687923 7.684285 1.686081 7.4994736 -7.8416753 -7.6738544 7.0150414 -3.8524866 -1.5797713 -4.099856 -10.715428 2.365825 5.9738636 0.43114492 2.8507833 -0.7961117 5.151218 1.2584292 4.5473614 5.2869105 0.95562035 -6.9665537 5.1801662 -5.8102026 -0.3104417 8.704321 6.353395 -1.8775972 -4.329907 4.429249 3.6964664 3.5239608 1.5566833 5.3834786 -6.027656 12.655012 1.9753486 -3.7960298 1.6067977 0.040365092 4.479903 2.258122 -2.7367895 2.201592 3.6417499 -9.437192 3.332027 4.967673 -2.1029506 10.392758 3.4643104 4.028934 -5.1607375 7.5816355 2.6414502 6.32735 -1.9902307 2.8686485 0.6446601 -2.567953 0.4960128 6.2146854 2.00452 0.9474713 -4.55807 -0.09465467 -3.9544768 4.2009387 1.5278767 0.7543168 7.4381742 4.2384367 5.428593 10.015161 7.435309 -5.4011483 7.1165566 2.3717647 3.876665 1.0036601 -7.5840673 -1.5594552 -1.6757783 -8.858074 -8.748352 -1.8999621 0.46716964 5.09958 3.5564394 7.6277494 13.211934 0.85181946 -0.8758575 3.025827 7.156571 -2.4857345 0.70568615 -4.519188 -6.559659 3.8409996 1.4361802 0.47174585 2.9510965 -6.9152737 -1.3728132 4.085709 -4.3855066 -8.479764 -2.1547 0.1490126 6.4324617 8.870809 8.99683 -4.172821 3.1569788 0.42639834 -2.5642495 0.36686411 0.49860364 -0.274063 2.6779613 -4.100077 -4.302526 2.5035696 -6.942144 6.5203705 0.39858013 4.5696144 -1.8370712 -3.692443 0.98670924 1.9713845 4.6011972 7.8055735 -5.212966 -3.9301841 6.512663 -1.5830165 -4.921701 -6.4479218 -2.594543 -10.680006 -0.25187966 5.7397084 -1.3981292 -1.385815 -1.4007447 0.026114713 8.472865 10.865335 -2.8588378 6.3108854 -3.3877397 -1.2126112 -5.6428757 -2.125238 14.572655 12.778537 -3.0311244	3-(trimethylsilyl)-1-propanesulfonic acid-d6 is a deuterated compound that is is an isotopologue of 3-(trimethylsilyl)propane-1-sulfonic acid (DSS) in which the six hydrogen atoms attached to the carbon chain linking the silicon and the sulfur atoms have been replaced by deuterium. It is often used in NMR spectroscopy (often as the corresponding sodium salt) as a calibration standard - it is much more water soluble that tetramethylsilane, so is often used for studies on proteins in water. It is a deuterated compound and a 3-(trimethylsilyl)propane-1-sulfonic acid.
25243895	0.10092124 1.9678761 -2.446653 -1.301476 -2.2225008 -1.5272886 -1.7533259 0.6048473 0.42822197 0.22924945 3.1016736 -2.9477282 1.3811735 5.654335 1.1057774 -1.0789212 2.759707 0.9911287 -4.8441434 1.0224676 0.7018622 -2.6688762 -0.7342048 -0.8548144 -0.6380987 -1.3391911 0.30052385 4.1316056 -0.70579123 -2.170975 0.24816827 -0.8767893 0.8244578 2.179871 2.771994 1.9341023 0.22956568 0.55179393 0.5123314 -1.178319 0.7658645 -0.010903448 0.27679855 -2.9511852 -0.017540045 -1.5294917 1.270361 -1.3429732 1.4467026 1.0905509 2.6502662 -0.5968595 1.0697496 2.2819147 -0.8226855 0.70285726 -2.532463 -1.5710098 0.087063774 -0.49713418 -0.52947307 -0.42870906 -2.103928 1.7389952 -0.62826866 0.25177503 1.3287957 2.5175984 -0.8335866 1.3888452 1.8564972 -0.6330873 -1.1415372 -1.1139352 0.0400915 -2.0055315 -3.65658 4.3889284 4.266214 3.9244707 0.0089889765 -1.0765928 1.0768312 2.5672424 -0.21678264 -0.5933359 -0.15488437 -2.8544402 4.400744 -2.95451 -1.1313272 -0.3261518 0.8691288 -0.14927925 -1.5697316 1.5923262 1.1389431 1.2539611 -0.84965277 0.2559209 1.0639834 -4.63951 -4.1429634 -0.57815075 1.993755 1.0494615 0.38519257 -1.1598709 0.5621918 -0.84811735 -1.259673 -0.18622546 -2.216014 -2.3120177 2.1792839 -0.6440456 -0.70438933 -0.8491128 1.6058292 3.4538534 1.4063805 -0.20736219 -1.2603 -0.525842 2.691235 -4.3272505 3.8636405 0.36121345 -1.0760738 2.3136823 1.7474445 -0.94366294 -3.724988 -0.05801283 4.7179894 0.98985416 1.1194098 -0.27755097 2.341726 4.9040685 -0.8038746 -0.62871176 -1.8337691 1.6122748 3.249631 -2.669125 -1.8342943 1.9317309 -3.0742135 -1.3033481 0.9859656 -0.976104 -7.870315 1.8191861 0.2101047 -1.4283751 1.5716436 1.4127586 -0.37814716 -3.2485707 -0.7732625 2.6515641 -0.7699487 -1.5303876 2.1118078 -0.39498204 4.07008 2.9599996 -0.7214143 -1.8502696 -0.9358177 2.0707283 1.9645427 -0.96015006 -1.6175909 -0.03809397 1.8969858 1.1308422 0.5749185 2.411117 -0.09810831 -0.4838378 -3.6396153 -2.9411635 0.041955605 -1.7770942 -3.9106653 2.1564715 0.3584057 -0.14825708 1.4299583 2.298863 0.7295944 -0.62499446 -1.3964723 -0.03750214 2.6155543 -2.207414 0.77789533 0.827966 0.25195086 -3.2129679 0.4652832 2.0856826 0.17872334 0.32523727 -0.059343234 -3.2755516 2.2771802 -0.29491937 0.62404066 2.9496865 1.5599351 -0.6550134 1.098 -0.23314536 1.2159232 0.6231607 -0.3496016 -0.3135742 0.49256036 -1.8272126 -0.49301398 0.7419995 -2.6232285 -0.91057795 2.0936515 -3.1064904 0.81647176 -1.532332 2.4143972 2.1354167 3.085385 -1.4752395 0.3990781 -0.8080404 -1.1434925 -0.45241797 -0.608168 -2.4322643 -1.0576527 -3.220668 -3.028828 -0.19254534 0.18685848 -1.1092045 1.1884497 0.08758385 -0.96309257 -0.38063464 1.3586687 2.791225 0.31496266 0.2631364 0.37827587 0.0076856553 1.9690627 -1.7607331 -0.13418354 -2.4030116 0.33550847 -2.809238 -2.5997584 -0.57170755 -2.6740744 1.0887872 1.9957516 0.982274 0.57566684 1.2406397 0.71203464 -1.8253734 0.58301777 4.006482 0.21675596 -0.5796635 1.8938626 3.2368367 0.5488379 -1.9717375 -5.7883763 -0.7659977 -2.3707066 2.7640924 2.2025235 -1.7590926 -0.8487245 0.62409127 3.3859584 1.542835 -0.280813 1.2103144 2.5379407 -0.56576693 1.0808088 -2.5747244 2.1690505 0.45001024 0.013636842 2.4658408	(2E)-2-ethylidene-4-hydroxy-5-methyl-3(2H)-furanone is a member of the class of furans that is (2E)-2-ethylidenefuran-3(2H)-one carrying additional hydroxy and methyl substituents at positions 4 and 5 respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a cyclic ketone, an enol, an enone and a member of furans.
122164867	6.25285 11.511453 1.2571077 -7.005372 -3.6019154 -7.8284774 -7.7647085 2.6330414 -11.0154705 7.6752515 12.6995125 -6.9567432 4.6106143 4.4727554 2.579055 -5.4392424 5.8049536 4.4675064 -14.616744 5.3376093 -4.174938 -5.3454804 -1.718219 -8.636369 -7.6492147 5.263273 6.8188577 12.03181 -5.3959017 -7.4520226 -1.2170048 -5.472558 -4.928972 5.3489475 14.9596815 7.690531 1.0867184 5.3672943 -0.6403098 5.3124294 1.6438118 -6.497324 -0.41654783 0.6909903 -7.6947618 4.5029764 -0.7418581 1.1316565 -3.5983033 1.925045 8.593958 6.0926375 5.4876227 5.669139 1.0705097 -3.5511057 -2.1475708 1.57964 1.3203173 -5.1578674 1.3074917 -8.095284 -0.75565785 8.71778 2.3482347 0.587373 4.1579905 -0.27381855 4.663027 -10.080566 7.2066903 -0.16200551 -6.3836436 -0.24995846 -2.704617 3.1305602 -6.0110993 7.17452 3.3299396 4.241499 -4.0581613 0.7208851 2.4669569 10.060241 1.9114631 -2.6903083 -3.620253 -1.3304584 9.528901 -5.237045 3.3761692 2.1065903 6.6174808 -2.2713888 -2.340074 3.0961719 -1.9509715 0.78438205 -1.9852548 2.5700223 5.4979124 -0.70620584 -6.3053207 -3.3030818 -5.2389064 5.6589203 -3.8374207 2.661242 3.5681655 5.452615 -5.861402 -1.7881845 -11.58746 -5.5502944 -0.5673842 0.74572515 -8.245208 7.5957646 5.871106 9.479192 12.782443 -1.0563627 3.5642703 2.5503418 8.392193 -16.240091 9.659024 12.286646 -5.803194 7.3172007 9.491477 -4.776518 -4.652231 1.745546 7.9317384 -6.656296 2.2499661 -0.643635 12.32272 2.8156621 -1.1068527 0.4772865 3.8562145 6.539101 8.422577 -14.04102 -2.9945514 7.154928 -5.5657787 -2.2079916 -2.504172 -2.9392078 -10.799375 3.474329 0.64433175 -2.1821322 -1.3665755 8.883649 12.225252 -2.0077302 -9.987626 8.56072 1.428741 -5.2959385 9.032216 0.09073705 2.9634452 9.035516 -2.1878912 4.5593147 -2.7620058 10.40543 -1.4759802 3.074073 -2.6463003 3.448255 11.756332 3.9993458 -4.0976844 -5.8014135 3.035716 2.4930794 -8.820763 -0.9194123 5.8823557 2.6406918 -5.948376 -2.0538864 3.7926679 7.097838 3.8016524 11.2882805 1.726124 -3.840651 4.199967 6.8913307 7.742024 2.233633 5.9522586 1.5702775 2.9236836 2.5870197 1.0530992 -0.96765965 3.551296 -4.07258 1.4154918 -6.888433 6.0044484 -3.0242128 -0.5602973 3.1274846 7.467957 -6.9591446 4.4603477 -3.5972338 1.3478062 -7.574127 4.782799 -3.4981506 -2.101776 7.8543196 -4.212344 3.7810895 -13.934655 3.8692477 -7.954506 -0.06692029 -3.97051 6.1477785 4.1588116 2.300358 1.5084358 -4.563417 5.2934647 -3.6598055 5.8019915 -5.2143216 -7.0147896 -9.667537 -3.7865126 -1.9290204 1.716053 -6.007962 1.8913579 6.169583 -5.10973 0.40635523 -4.692627 9.184833 8.55754 3.4370828 0.25678176 3.3772113 2.7307103 -6.525472 10.327276 0.16855475 -8.990057 -5.2532396 6.4159403 -5.441355 -4.0949173 -4.4102855 1.6173725 5.0702977 10.090175 -2.156485 8.513885 -2.4122887 -3.7432852 -2.0327423 0.14536434 1.9059715 0.5040673 11.088405 1.1915102 3.9478672 6.204453 -4.4500494 -8.17309 7.4834824 -3.9694378 4.2697935 8.062016 6.240553 0.09781432 -2.1778793 7.714398 6.8799477 6.0396066 2.8981237 4.494655 -2.6476042 0.72636575 -1.1801196 -0.36291116 2.8952773 3.2086294 1.181484	Leukotriene B5(1-) is an icosanoid anion that is the conjugate base of leukotriene B5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a leukotriene B5.
15056663	-0.9212167 2.538817 -2.6116292 -1.6983147 -1.1690208 -0.93188703 -5.3142653 1.2324284 -0.60859215 -0.33228186 6.2567706 -4.6280584 -0.11204242 5.7611976 1.6316631 -1.1246942 4.264943 0.758713 -8.92406 3.1555882 -3.368613 -4.3986416 -1.4155675 -2.910791 -1.5423721 -0.05619045 -2.1649704 6.6774497 -0.25540408 -5.256761 -1.0853698 -1.7745916 4.2190394 4.7221584 1.6788315 3.3652558 2.0838013 0.9280561 -0.013288975 -1.7688696 -3.055685 -0.20541936 5.1321297 -4.77369 -2.8047616 -1.0996968 5.1799293 -4.447235 -0.71627223 0.9508731 4.033191 -0.7395012 4.5118804 2.3054163 -0.27778715 4.224975 -3.7558122 -1.9169205 -4.29633 -0.4877255 0.68444884 0.33792752 -0.4550303 5.5341535 -2.3771534 0.8543068 1.4390033 3.5099738 -1.5881559 1.7221627 -0.8687938 2.4645157 -0.9858875 -1.4608469 -0.28677794 -0.7113969 0.07922085 5.5889225 6.0856357 5.6459603 0.574218 -2.3938215 0.6917792 1.6683924 -1.0961294 -1.2717811 0.5305334 -1.0885302 7.563488 -2.2290683 0.27655095 -3.3676069 0.016969174 1.2071486 -0.404641 3.8161278 -1.2848457 2.3231056 -5.7207565 0.48815948 0.5683056 -4.2784634 -4.996704 -0.99989223 3.061027 1.5214314 0.56775093 -3.1833038 -0.47479802 3.6842792 -1.9811828 -1.9728867 -2.168876 -3.7970495 3.465789 -2.4866796 2.191253 0.11164663 0.81363124 5.150879 0.5699509 -2.6057403 -3.3802545 -0.45015395 3.9242806 -4.464366 4.050256 2.3842535 0.8853439 2.5933044 2.7958527 -1.6551636 -7.1231003 3.7735324 6.5815187 3.3662782 0.84385115 -0.86136854 4.090211 4.589902 -0.30078045 0.8791045 0.6105455 0.9095299 4.7908435 -6.6410832 -5.1284513 4.30997 -4.696318 -1.7244359 3.4063845 -2.8099287 -6.259767 0.49408764 0.5442749 -0.26631775 4.139974 0.6225682 -0.3707513 -4.52872 -0.13522282 -0.28999153 -5.5579863 -1.8371639 -0.15029287 -3.459052 10.374017 4.046263 -3.9191356 -1.7598454 -0.47446388 0.60784405 4.523687 -1.7029927 1.6346028 -3.7278714 1.3298895 -1.29762 -3.2244725 0.88599813 2.3826346 0.8263744 -3.8861818 -1.8796911 3.564109 1.0063351 -6.5363803 4.3797855 -1.3525705 -0.3661753 7.169002 1.1413732 -0.41758877 -2.3293931 -0.72346014 -1.4147971 2.1657107 -3.0911772 -0.5966594 -0.9455688 3.0955741 -5.350732 2.8084264 2.287831 0.8179542 1.362692 0.99564546 -2.386724 3.4462376 0.6621137 -1.718473 5.113467 2.228333 0.029902834 4.509054 -0.11089068 -1.8622519 1.0723649 -1.7883514 1.0549403 5.1663623 -7.593818 -4.3054676 -1.8104839 -3.365275 -1.0769147 2.9882152 -5.522466 1.9205184 -1.2810824 2.262733 5.2449408 2.3868892 -0.91565496 -1.1194359 0.20983812 0.5335322 1.1006219 -1.0880289 0.18339778 -0.35264748 -5.496484 -3.8155642 2.6888018 -3.0459862 -1.8210824 4.24349 1.9096878 -5.5317307 -0.93250734 1.9620692 3.4534929 3.1145945 -1.6288781 -3.7831717 -0.13866243 3.3983762 -1.5436822 0.8135774 -5.0967226 -1.9807895 -0.4229634 -4.6537685 3.6173184 -4.5173836 -2.8461328 -0.73838985 0.43272305 2.087287 1.4395385 1.9776508 -2.905518 0.14437658 7.0824428 7.663567 -3.8683 1.5452567 5.190183 -2.9041095 -1.7897846 -7.408168 -4.4952073 -3.2150986 4.3678265 1.4214662 -0.038617954 -0.31127936 0.011654243 3.6564462 0.65795076 2.4013097 2.1731687 5.3968883 -2.5715194 2.6665676 -2.0536358 1.7329028 2.5160801 0.26936197 2.3495202	Bixlozone is an oxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2,4-dichlorobenzyl group at position 2 and two methyl groups at position 4. It is a herbicide used for the control of annual ryegrass (including herbicide resistant biotypes) and regionally specific broadleaf weeds. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is an oxazolidinone and a dichlorobenzene.
126843495	0.1789537 10.227294 6.1055784 -4.2309527 -0.41131437 -21.457134 -0.02676849 2.8823736 7.9976244 4.1400366 2.5975683 -8.644607 -7.077585 4.3530154 1.4342036 -4.367385 3.2218935 -4.1540203 -25.763172 9.832844 -8.76779 -14.916277 -8.956121 -10.367611 -10.218644 4.9542193 2.4157896 8.475341 -1.0390385 -8.989055 1.1046103 -5.4925575 2.0452845 9.936572 18.137703 2.2793083 -5.2134175 14.489142 1.4266745 5.2909117 -11.839678 0.24198088 -2.051596 -0.83799416 -7.438601 0.3403458 -1.3641671 6.785762 -2.0533702 20.294043 10.965163 -0.6068864 9.632545 3.4223232 15.493953 -1.8253123 -0.6884842 5.798388 -3.933756 -1.8250321 1.9913592 -10.649228 1.3141936 10.168177 -3.7163594 1.3856853 4.3584104 2.6815476 2.135173 -7.4535756 1.2419701 4.9791236 -10.556084 6.0862494 -1.8332237 -4.7548122 -15.148606 12.441132 -2.254075 3.665081 -10.87631 -8.638827 -4.614492 4.650755 5.434821 -2.327525 8.54213 6.552409 11.147856 -5.1879616 -0.30819535 0.8801694 1.1870694 3.0220177 -1.2177246 -3.1126134 9.421721 1.8221229 1.8037977 -1.1100774 9.96053 0.822587 -13.801812 -2.2933056 2.147349 4.531644 0.981961 0.908551 2.237187 7.054852 -7.0677347 4.7024636 -0.4428809 -2.4982014 13.161332 -7.173023 -3.81921 5.0593314 12.032936 8.924702 13.598155 2.3173342 -13.532177 -4.706245 4.9111834 -22.955225 17.090733 12.857268 -9.208246 9.276148 5.3466477 0.876597 -11.792806 14.704756 23.015285 4.7298756 6.7257175 -0.7530384 19.338793 11.2455845 -9.160019 0.94603145 2.584665 6.087474 25.213263 -13.148508 -8.196815 17.633238 -12.548778 3.7448554 9.927726 3.9017692 -12.627313 3.09598 -1.9966832 8.299137 18.827633 12.344967 22.34928 -4.8966703 -21.194984 2.4268408 -8.775908 -5.4883327 7.4213634 -4.4918265 28.450748 10.263216 -11.009669 4.200291 9.154335 13.418173 6.1941705 -1.5481763 -2.910087 0.92763305 17.634613 13.107723 -7.293818 -7.2344675 -6.2227345 1.6306605 -12.203486 1.6094025 5.1703677 -1.6200595 1.6888531 -5.891638 3.8984084 2.3849096 8.395222 11.497485 1.9429015 4.8201585 -0.4317232 6.344119 3.1573026 4.8074493 2.9332786 1.4500189 -4.4017353 -1.5041865 6.6058054 13.878169 5.193626 -3.589668 -1.6460164 0.78531766 0.14935543 9.003558 0.2702565 -3.4027874 -5.5550957 -6.527589 -3.4868796 6.995232 -6.2202854 -1.6456256 9.211766 -6.0418844 -3.185134 1.438781 -4.0459127 10.886966 -11.935481 -7.2023954 -10.438828 2.7299616 0.39831716 5.1229544 2.056575 3.688333 -0.4199261 -1.4769303 -0.9421865 1.2918042 16.406483 -0.3692188 -13.2859125 -4.728937 -2.4776795 -3.486438 -0.45758182 -2.3669178 10.15412 1.7482445 1.4657409 -6.332666 -4.1455245 0.8462639 6.4660864 3.7151525 -6.0377645 5.1198587 6.3936877 6.4823933 3.0502393 -16.086449 -7.5343204 1.5207195 -4.807561 -7.6298895 2.8173382 -2.3328772 4.676692 -2.6844845 6.264441 0.93079674 10.001545 -3.3135316 -1.6247374 0.2279782 3.417371 2.6526003 15.151315 17.410658 -1.6322186 -8.628035 7.2899237 3.4329379 -1.3181638 -4.1355386 -1.519106 -1.3695602 12.504901 -5.1815205 -3.2873425 -6.337331 12.536459 4.7160916 9.363541 -3.4427624 19.131224 -3.2545426 5.405774 -15.614207 -1.3846034 -4.180324 9.513137 6.3337812	2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate is a carbohydrate acid derivative anion that is the conjugate base of 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid derivative anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid.
8064	-0.17817347 1.510834 1.9041469 -1.924314 0.22111996 -0.86221296 -0.46728745 0.7514716 -1.0615487 1.8867061 1.0843918 -2.3151617 -1.2358092 0.2981923 -0.07176814 -1.1622721 0.07947581 0.13238783 -2.3325915 0.82443905 -1.6973765 -1.5362554 -1.1718374 -3.0102649 -0.70526993 1.480031 0.33915475 2.0515246 -1.0369209 -1.7549843 0.41421896 -1.185894 -0.49099475 1.2251111 2.6235592 1.0950391 -1.5063561 3.4350278 -0.911731 0.9674651 -1.2019199 -1.9296961 0.37164098 -0.10245415 -1.9146852 0.99623734 0.0442892 1.4922335 0.512761 2.7229667 0.46136284 0.42280567 1.1486572 0.45796096 0.28910354 -1.3481858 0.6581335 0.16790245 0.0055113174 -1.382721 -0.9570367 -1.7431133 1.1511502 2.0722456 0.8013507 -0.4685049 0.029398296 -0.62159884 -0.14876471 -0.84324014 0.03286327 -0.058974497 -0.75384754 1.0643517 -0.773875 -0.67391706 -0.07566081 2.838457 -0.04214856 -0.55795074 -1.0794649 -0.8079887 -0.42494363 0.45639974 0.73713106 0.54693145 1.0486639 0.8401607 3.1450682 -1.0324935 -0.010901719 0.7105125 1.2092023 -0.6251874 0.22145787 -0.42795762 0.057470232 0.5322816 0.539975 1.4133089 1.0736535 1.2652594 -1.9378012 -0.17424664 -1.3318526 1.0704756 0.6989466 1.8757453 1.2024513 1.5038793 -1.7124351 0.67316425 -1.3401376 -1.3922327 1.2918204 -1.223127 -0.67359805 1.0468895 0.40368798 2.775121 2.5248268 1.5310873 -2.631807 0.23257971 0.23041567 -2.4078608 2.0744154 1.9039783 -0.81490237 1.3156768 1.9890666 -1.3107971 -1.6939178 1.329302 2.230007 0.5254806 1.044134 0.28982645 4.351423 0.8661695 -2.809541 0.90216136 0.5163147 1.300776 2.9796102 -2.9053447 -2.0876231 3.0906365 -2.2010531 1.5876238 1.9068725 -0.23210023 -1.5618138 0.85458916 -1.1703223 1.5283672 2.4312584 2.448313 4.1276965 -0.2064722 -2.8336258 -0.20899332 -1.8004405 -1.7090997 1.7234755 0.33743218 2.7679176 1.6712878 -1.1216348 1.9848925 1.460211 2.0027049 0.5134072 -0.3161093 -1.065152 -0.26037115 3.1242127 2.1977496 -2.5495872 -2.7677507 -0.75633657 -0.54189837 -1.7722576 0.53046846 1.0011693 0.41381392 0.9246346 0.20113929 0.6899657 0.77775615 1.1033747 2.928141 -0.63114613 1.4935759 -0.12673576 1.5915031 0.592826 1.2090254 0.8593973 0.60890174 -1.1531799 -0.65347296 1.6407318 2.6441727 0.825721 -1.4158022 -0.42027017 -0.22761615 -0.19009107 0.7037386 -0.28128383 0.11441617 0.2564654 -2.2965717 -0.4045455 -0.4259687 -1.903194 0.374645 2.034897 -1.5201064 -0.9542469 0.88940984 -1.0900142 2.1663957 -3.2935338 -0.44069117 -1.3022933 1.1429173 -0.32151875 0.3861375 -0.010319427 0.116706304 -0.8974892 -0.18723673 -0.55543196 -0.29451716 2.2854538 0.5176034 -1.3917795 0.33004937 -0.11683613 -1.2351351 0.34403938 -0.7694066 2.0278707 1.0942376 0.44729608 -0.5282733 -0.9693221 1.2836722 2.1008713 -0.041631937 0.17360279 0.71045685 1.3077371 -1.6050806 1.3328767 -2.4691167 -2.1641576 -0.8836371 -0.38591602 -2.0722306 -0.31028402 -0.47482187 1.6273347 -0.008451015 1.9634006 -0.80671036 2.0279012 -0.6798812 -1.0098643 -0.2448698 0.37895072 0.26535505 2.2518654 3.3579853 -0.3068858 -1.6748167 1.194874 -0.59668255 -1.2781531 -0.39636767 -0.477934 -1.2159481 2.963659 -1.018064 -0.103473276 -0.121623814 2.271918 1.9655417 1.0616094 0.3644234 1.9241338 -0.3524206 0.9651057 -2.7251327 0.6011999 0.052624643 1.7053773 1.7675666	Butane-1,4-diol is a butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16℃) with a high boiling point (230℃), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF). It has a role as a neurotoxin, a protic solvent and a prodrug. It is a butanediol and a glycol.
2796	0.5342492 2.6699188 -0.4905805 -2.3894162 -1.242566 -3.3176525 -4.8425636 1.3233414 -2.0214415 2.156622 5.402181 -2.3943872 2.5176857 3.391812 0.55195147 -0.7159027 4.177284 0.38808754 -7.9868226 2.618953 -3.1840034 -1.3039771 1.7691804 -5.6051197 -2.4586632 -2.8034732 -0.3199596 6.9133263 -2.9887626 -2.9745343 -0.5405971 -0.6903297 2.3565118 5.162912 0.8635708 4.0631003 3.0635853 2.0469098 0.41501945 0.71118116 -1.8070431 2.264992 1.0006332 -4.996498 -1.7165997 -3.2631016 5.181762 -3.6556432 -0.77469164 2.4431193 5.389343 1.0276392 3.8072224 1.7322619 1.2956989 2.3403313 -1.7247115 -3.4403777 -3.2333894 -0.5278254 0.45259798 -1.7891785 -0.12488562 4.8368244 0.042616665 1.2191426 1.5643271 -0.46845007 0.9389108 3.2690501 -0.12501948 2.9836009 -2.404797 2.9412465 -1.1979053 0.122909285 -3.636685 3.1082747 4.357608 3.54225 0.36476922 -0.87077254 0.7377556 0.6605377 -0.33918732 -1.8360578 1.0260793 1.3598291 7.2386103 -1.331723 -1.5724895 -3.8737423 1.3262417 3.5019572 0.89371824 2.1329966 1.7999929 1.2325778 -1.3123211 1.431206 0.61825716 -0.9424287 -1.8509938 -1.2257258 -0.9483508 1.222479 -1.1028244 -1.9537625 0.63837326 5.0294476 -2.2862802 -4.495856 -5.0412397 -3.1945496 0.8688259 -0.33706006 1.4030415 1.9695503 0.01479423 1.6745582 0.6826191 -2.6193864 -1.3304203 -2.3615952 2.7327383 -4.8902693 4.2461286 3.8135536 1.4381274 4.0733027 3.6128612 -1.6763651 -5.7640295 3.6492746 3.4484 3.1848776 -1.1288818 1.1101067 2.9360275 2.2114964 -2.7759354 -0.5460639 -0.7975509 1.1864316 7.178963 -8.942563 -2.3744555 3.2216682 -4.3313727 1.8700948 3.3760657 -3.4231038 -5.832391 2.7288184 0.0076845884 1.0653964 1.6027514 1.7854911 2.4544177 -3.295537 -1.9488626 -0.19353706 -4.448867 -1.9706886 1.1435217 -1.3321769 9.045552 5.791362 -4.735695 -1.6717813 2.0783875 2.53013 3.2837095 0.039314717 2.3787117 -4.2153783 5.460802 1.516289 -4.3913193 -0.169683 4.9019847 0.077070124 -3.284321 -0.3618746 2.4555416 0.29411915 -5.063894 2.1279874 -1.697557 0.1020205 4.4217663 0.29291537 0.8726253 -2.0269809 0.36014187 -0.5524163 2.2081578 -2.456355 -0.2278081 0.46915537 -0.6655668 -4.96992 1.4290651 1.975133 -0.8318155 0.92247343 -0.9852199 -0.7139595 3.75847 1.9351705 -1.3223853 3.1121035 1.7480776 0.78396136 3.2503827 3.1132843 -3.25702 1.3285012 1.9541715 0.7945198 2.8296843 -4.7111835 -4.7628245 -0.88990724 -6.297792 0.088273786 2.595411 -1.2934746 1.6372575 -1.2813281 3.6283352 6.87048 1.3668878 -2.664326 -1.2361058 1.8813026 0.8020698 0.085653335 -0.8816219 -0.6849785 0.87921405 -0.25955126 1.5833004 0.24619724 -1.7984258 -1.0736709 3.5806878 0.020263568 -3.816287 1.0947946 0.5029356 4.7985783 3.5753217 -1.987947 -4.0134587 -0.9449825 1.1419936 -1.8750705 0.87662727 -1.9685168 -0.81755203 1.1657913 -4.2406297 -1.038838 -2.6269424 -1.7969722 -1.3164924 0.8791999 1.2939922 1.8805702 1.8845559 -3.2051153 1.7830946 4.640721 7.0070963 -4.094875 -0.67652786 3.4481401 0.01271528 -0.0069764685 -6.641318 -4.2815404 -5.7977643 3.8237007 1.7072406 0.44659802 2.6037018 -2.915884 2.9326153 1.107835 3.723357 2.8139312 5.7199597 -3.3953607 2.4346592 -3.753305 0.3257695 4.1371284 0.37903464 2.4016094	Clofibrate is the ethyl ester of clofibric acid. It has a role as an anticholesteremic drug and an antilipemic drug. It is an aromatic ether, a member of monochlorobenzenes and an ethyl ester. It derives from a clofibric acid.
5312804	1.0138234 2.7931848 0.059726924 -3.7913406 0.9951182 -3.6817122 -1.0059658 3.2332368 -3.4812367 1.8958366 2.3797069 -6.186533 -0.18781966 -1.5841702 -1.0515828 -2.2392972 -0.7223556 1.6526289 -5.8251615 0.9241151 -3.8882039 -3.4727259 0.59708667 -7.430389 -1.3874015 3.041186 0.86907154 4.4952607 -3.3513927 -3.9026988 0.34784347 -2.8639002 -0.98850834 4.3053665 3.392058 4.154144 -2.536584 7.5001116 -1.4039522 4.7870297 -2.360448 -3.2171185 -0.43164268 -0.9312545 -6.118383 0.21799004 -1.2579012 1.9224495 0.05337025 4.736433 3.5302649 2.671213 2.8193724 3.3165011 2.237933 -3.178978 1.8984697 -0.267569 0.4190198 -2.382445 -0.32192248 -7.0176187 2.5550954 7.221461 2.4199448 0.5198682 0.62333983 -0.9926316 1.368942 -0.43849093 0.51842123 -0.1276295 -3.2317486 3.2292552 -1.4943178 0.10219474 -0.6727793 3.2298648 1.0390254 1.3387449 -4.320336 -1.6521175 0.35636768 4.2291813 1.8021464 -2.1059387 1.8243229 2.0684474 6.740877 -2.3526237 0.88547385 3.2330904 2.0243359 -0.059900224 0.7393604 0.543051 0.024917513 -0.6821905 2.0552912 2.916732 2.97477 2.054617 -3.4393687 -1.8477136 -3.8415937 2.5540538 -0.9154896 1.9950337 0.6119026 4.982811 -3.026095 1.8442208 -4.954118 -1.1964895 0.6190876 -1.1315725 -0.30271298 3.4468026 3.05987 4.8524427 5.2600813 2.3942683 -4.2338653 -1.0084146 1.1265491 -6.1020956 4.272676 6.340567 -0.891834 2.433427 6.4837523 -2.7022457 -3.3436217 2.5829504 3.9103708 -1.9593143 1.4227778 1.8320234 8.928281 -0.5643149 -4.290204 0.030727088 -0.58006936 3.3532393 6.5741167 -8.487417 -2.5907526 5.1700516 -3.7630124 1.6775761 1.3945673 -0.6204106 -5.0572114 2.1217678 -2.2313805 1.8068346 4.572588 5.907774 7.7437344 -0.37662902 -6.064797 1.1281114 -2.7441096 -4.2754154 3.5804663 -0.57827914 5.2944317 4.238944 -2.840521 3.6666687 1.8729397 5.620938 0.4300262 0.835088 -1.6166158 0.16093639 8.102282 4.00788 -6.473597 -7.8908863 1.1711334 -0.14416687 -3.8694186 1.2416475 4.59889 2.7051492 -2.4127302 0.6642653 3.6213417 5.154552 2.4688492 7.3183136 -1.4778131 -0.2661522 -0.45547953 1.2076392 1.6963869 3.4997098 2.7269201 0.23898444 -3.79975 -0.49328318 1.6460027 2.7684515 0.750159 -3.8626776 0.81548136 -0.0588556 1.1418288 1.597253 -1.0025333 0.0547864 2.5376127 -4.4304233 0.740063 -0.7552371 -4.502098 -1.8394749 4.701078 -2.597328 -2.1764116 3.8173702 -2.4832964 3.688775 -10.342944 0.98343986 -3.1255016 1.8711259 -3.9280434 3.90405 0.46967968 1.466556 -2.9766326 -2.9773898 1.3742417 0.11027825 6.055765 0.27047157 -3.2393847 -0.24520901 -0.36765596 -1.0908737 1.8056462 -1.0545303 3.3711865 0.8277702 0.6638448 -1.3584077 -3.3071733 2.7168097 4.449522 0.303073 -1.4191247 1.9320037 -0.09693076 -1.8159735 4.4604607 -3.5541086 -3.304892 -1.6924353 1.2728362 -3.8424158 -0.3258365 -2.5062475 2.6249669 1.0350454 1.1866904 -3.9107275 4.5389113 -2.0178874 -1.8993113 -2.0697277 0.7024523 1.7919452 1.7744501 4.9671474 -2.6532636 -2.5557876 2.8893478 -2.4097002 -3.881723 -0.09006935 -0.17627767 -0.76448464 4.9868517 1.3098358 0.94220334 -0.3622823 3.5319154 1.7148435 5.0750203 0.654679 4.3174105 -1.9371578 0.6685852 -6.5034275 2.142327 -0.21605405 3.021393 3.7103837	(R)-3-hydroxylauric acid is the (R)-enantiomer of 3-hydroxylauric acid. An intermediate in fatty acid biosynthesis. It has a role as a human metabolite. It is a (3R)-3-hydroxy fatty acid and a 3-hydroxylauric acid. It is an enantiomer of a (S)-3-hydroxylauric acid.
122164871	6.7107797 8.10963 2.1333017 -7.481309 -2.7049043 -7.158624 -6.0320663 4.530096 -9.025884 7.058377 11.2503395 -6.9354267 5.659414 1.139114 0.9850029 -6.534226 4.9459314 4.128831 -12.265696 3.8359168 -4.071096 -6.2865767 -2.0562274 -10.495985 -6.0863657 4.8571777 6.843045 11.955908 -5.972519 -7.8692307 -2.1817842 -5.0303297 -3.0955749 5.7502384 12.541466 7.2099056 0.3490065 6.894349 0.28400928 6.568217 0.7099134 -5.915821 0.30816713 -0.35403717 -7.2748003 4.706979 -1.1899999 0.51807886 -3.514294 1.0253491 7.9992023 5.000475 4.35101 5.8803954 1.0961167 -3.8469996 -1.5382432 0.13564253 1.8657422 -4.053488 0.86577123 -6.854763 -0.9572619 8.798681 2.2485716 1.6258285 2.8950715 -0.25297737 5.376861 -7.7691183 6.280272 0.09703025 -7.0685334 0.57401097 -3.5482605 1.2417446 -6.10821 6.188876 2.8744535 4.6761894 -5.037441 -0.98833764 1.05429 9.077526 1.9093916 -2.2961187 -3.9102793 0.087495714 8.815882 -4.311087 2.83961 4.0650163 5.9893413 -0.3458192 -2.134253 1.3954799 -0.7125644 -0.791785 -1.2608835 2.8681421 4.900535 0.30449253 -5.7890067 -3.1379094 -5.9002852 5.380563 -2.2742383 0.37607795 3.6550877 5.6961083 -4.731803 -0.06599049 -11.116491 -4.542821 -0.29219657 -0.010440463 -5.459698 6.7581687 5.48206 9.565835 11.938775 -1.122751 2.6788547 0.51510537 6.207856 -14.878541 8.574321 10.590673 -3.3771734 6.32859 9.311323 -5.2227063 -5.2461023 3.2442324 6.791987 -4.9421782 2.1489134 -0.32910794 13.005567 3.0769768 -1.5985742 1.1254891 2.4549818 6.129737 8.237688 -14.7364235 -3.957372 7.325982 -4.746957 -1.4902865 -2.0919363 -1.4795878 -8.731079 2.4249353 0.71725154 -1.6373962 0.29147476 7.9312577 12.296944 -1.7984521 -11.318051 7.3731327 0.5475399 -5.7567625 8.045405 -1.1762956 3.621984 9.977484 -4.0608606 4.549793 -1.1347096 10.29353 -1.2591795 3.490161 -2.861096 2.4328825 11.493458 4.212716 -5.354723 -7.1196237 4.527969 0.8964509 -8.347509 -0.2639445 5.2652545 2.9765637 -6.188699 -0.6108999 2.0214725 6.6208262 4.088948 11.716474 1.3637332 -3.0728836 2.6077867 5.7598543 7.435869 2.7334893 5.5299416 1.4906348 -0.54067326 1.3823185 1.7381881 0.8341608 1.3146234 -4.987337 2.1616747 -4.232026 4.9594684 -1.4699785 -1.8157078 2.4690528 6.821374 -7.153254 4.9547668 -4.1148977 -1.5409297 -6.919734 5.663862 -2.4798532 -1.8400227 8.90923 -5.7530494 4.101333 -13.642926 4.2676067 -5.706504 0.54113626 -4.109806 5.29869 2.9636536 2.725858 -0.62913644 -4.4188156 3.1615794 -2.9326675 5.764424 -5.1456685 -5.488787 -7.053337 -2.9739885 -1.6739876 1.1965041 -4.6999016 1.5303952 4.820835 -2.9086757 0.7018767 -4.5874124 7.627788 7.6032677 2.200274 -0.3035881 2.2456098 1.3159319 -5.1831136 9.575006 -1.838765 -6.963011 -5.8625264 4.894319 -6.676422 -3.143568 -4.0199523 1.5490013 4.5285583 7.995239 -2.4330215 7.6040616 -2.8604662 -4.054195 -2.3557768 2.496205 3.3918357 -0.36257046 9.3104925 0.061702985 2.3788295 4.516929 -4.17244 -8.47725 6.202072 -4.1720066 1.3303313 6.668254 5.2378235 1.4386156 -1.6788212 6.676233 6.256618 7.403404 3.2454646 3.107032 -1.1405079 0.920133 -2.5425942 1.3153379 2.4212818 4.257425 3.2760873	12-dehydro-leukotriene B4(1-) is an icosanoid anion that is the conjugate base of 12-dehydro-leukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-dehydro-leukotriene B4.
75669491	1.651 -0.80555546 2.1886172 -0.93220174 -2.683483 -1.4795191 0.38639235 2.0027156 -1.0631778 4.2873263 1.6805416 -0.9384246 1.0418903 -0.17213544 -0.64416957 -1.5334785 3.9871047 -0.54125166 -2.9688635 0.11946406 -3.4014645 -2.5457728 0.2140329 -4.7264843 -2.0302365 0.74869514 1.6071169 4.660663 -2.1204927 -2.4637144 -1.7121129 -1.4758368 0.6189121 3.4060204 1.8424112 1.7002505 1.4294225 3.1941235 -0.736914 4.4387054 -1.3147585 -1.6593254 1.1985617 -1.0776825 -2.3392491 0.8331214 1.5930084 -0.42921025 -0.6445314 1.4180532 2.2388408 0.63988763 3.0921302 1.5111486 1.7002388 2.1622066 1.4363768 -1.0746087 -0.59930164 -1.5680089 1.674046 -3.9577868 1.3106506 3.6617656 1.1816052 -0.4836234 1.2056953 -0.55320424 1.8252584 -0.52319074 0.15049312 0.9141411 -3.6964447 1.3343986 -0.8618847 0.17609923 -0.8362514 0.8448475 0.5736359 -0.5266347 -0.92122906 -0.39581227 0.5757826 1.7104908 1.1833608 -0.79139566 1.1051203 2.606576 1.9360971 -0.104989484 -0.22159693 1.4648767 0.5014294 0.72346425 -0.72569275 1.3687161 1.2330858 0.965363 1.5749487 1.1052278 1.5506968 1.0928084 -0.06612134 -0.088609226 -2.6627073 0.86540604 -0.8355743 1.5939927 1.2612194 3.670018 -2.198036 -0.32574505 -3.7772677 -2.5394192 -0.6467904 0.4783749 -0.0026510954 0.6505178 1.5652741 1.7466332 2.4494426 -0.02019792 -0.8657217 -1.6172484 -1.0056593 -3.0438366 2.1898344 2.7294798 0.030291207 3.83758 2.8755515 -2.0168355 -2.9207368 1.5872204 1.7132798 0.8802821 0.9563758 1.5546136 5.0560055 0.38581246 -3.493085 -0.007764265 0.41974282 3.10185 3.7058396 -5.375384 -1.3071334 2.600345 -1.7493926 1.8014636 -0.15734008 -1.8852483 -3.7031975 1.7311536 -1.0184704 0.722005 1.098135 2.5260031 4.227162 -0.0928295 -3.2833455 1.7424033 -2.0157583 -3.103522 -0.6393393 -0.87762654 3.4250906 3.6329753 -2.5928414 0.9574321 1.9890686 3.992381 0.2439065 1.8203281 0.4423482 -1.5076501 4.2480736 3.7374065 -1.9289607 -1.8613188 3.0856686 -0.9589925 -1.8090894 1.0437013 1.5534737 -0.27890384 -1.6180178 1.468756 0.24212475 1.6949947 2.148122 3.3341575 0.5045172 0.07774219 0.7768673 2.6951888 1.3712311 0.02545607 0.42182887 0.45139033 -2.4036462 -1.1681087 1.6983272 2.3977141 -1.8280782 -0.7524335 0.33082175 -0.22164774 0.9501464 1.0286655 0.26719794 0.32990453 0.5752145 -1.0156184 1.368096 0.7858496 -2.8291693 -0.96555567 2.351912 0.70203704 0.15410042 0.47513726 -1.8719406 2.0051916 -5.1775494 -1.6052119 -0.9167392 1.6125754 -0.31178114 -0.2708385 1.3948523 1.393353 -0.7362992 -1.1186011 0.48740697 0.84930986 3.2508764 -1.0750086 -1.2881365 -1.0494186 0.93454266 0.8614321 0.40792465 -1.0682942 1.7807906 0.52796507 0.7246997 0.38437575 -2.3167195 0.0073818564 2.7124138 2.8622305 0.43077126 1.6514177 -1.1990774 -0.67567486 1.8022354 -1.8618326 -1.1424439 -0.44600734 1.143342 0.0086964965 -0.6555015 -2.141835 0.9810443 0.4947299 1.2739223 -1.3895283 2.9305441 -0.37527868 -0.64311993 -0.5159587 2.8022416 2.6145756 2.456944 0.108491495 -1.6077311 0.06084083 -0.86430573 -1.0795913 -3.5287027 0.0033513606 -3.4933076 -1.7417469 2.409062 -0.78175455 0.14330941 -2.1516056 2.5103183 1.8386767 5.3242044 1.2530408 3.8546824 -2.07029 -0.5498382 -4.4064054 0.030017093 3.3349535 3.307417 1.4047861	3-hydroxy-3-methylhexanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-3-methylhexanoic acid, arising from deprotonation of the carboxy group. It is a hydroxy monocarboxylic acid anion and a 3-methyl fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 3-hydroxy-3-methylhexanoic acid.
135563659	-0.382493 5.6132655 2.139065 -3.293094 -0.58799416 -11.598535 -0.16142304 2.7036319 3.630586 3.0421205 0.33835596 -5.896726 -3.7091167 1.6155559 1.0185357 -3.5846782 3.2889159 -1.215381 -14.30155 5.18755 -3.9561257 -8.346326 -4.6785994 -7.3080277 -5.1703 3.6530657 1.7262193 5.783293 -2.041524 -5.412484 0.101833284 -3.0656161 2.0749347 7.4524384 9.785443 2.527198 -3.7256474 10.074581 1.0279593 4.4201736 -6.8706727 -0.40106955 -0.39038968 -0.39584914 -6.8341327 0.2680668 -1.3166672 4.9604244 -1.287142 11.951494 5.910206 0.22926207 6.040569 3.2443419 8.107137 -1.6756303 -1.2975646 2.7819612 -0.8523586 -1.8524806 1.0681126 -7.827691 0.9711398 6.97241 -1.9807111 0.38762867 1.8009443 1.5281329 1.7772872 -4.031623 1.1869743 3.4713414 -5.87182 4.036782 -0.82182294 -3.7344306 -8.260142 7.1497884 -0.481811 2.2576447 -5.944779 -5.4569783 -2.5644226 3.9400306 3.1627727 -1.2433764 4.3212447 3.208308 7.027884 -4.1421003 0.28569418 2.3663898 2.177908 1.9571462 0.07514997 -2.7078195 5.095686 1.0977272 1.036021 0.036976814 5.363819 0.6336539 -8.612265 -1.645924 -0.3368218 4.025847 -0.35129762 0.5407917 2.2286074 5.0182543 -4.4084573 4.37881 -1.0160917 -1.9384942 5.9141893 -4.2043023 -1.4611814 4.098275 5.9017935 7.224519 7.9207916 2.1312776 -8.0226965 -2.4822342 3.0587165 -13.065183 9.58776 7.552863 -5.0361032 5.866694 4.55278 -0.60222244 -6.552303 7.5929613 12.768005 1.3592412 3.9761329 -0.05091627 13.267369 6.0381684 -6.1943393 0.87058896 1.703104 4.1894655 14.52913 -10.053378 -6.3511877 10.583916 -8.976735 2.48685 5.8199897 1.0910997 -8.271716 2.3325973 -1.9536896 4.576349 11.445249 8.839274 14.993957 -2.7894132 -13.734103 1.9723043 -5.170411 -3.95332 4.466667 -2.0056427 16.154852 7.343826 -6.7483454 3.051414 5.042167 7.993262 3.3601625 -0.03295818 -2.3285325 0.4448582 11.316817 7.9426594 -6.0821824 -5.3108377 -2.4696493 -0.2940958 -7.6335764 1.4304667 4.0987644 0.17939712 -0.41220117 -2.9603477 2.9233959 3.49738 5.7303514 8.035536 0.5561047 2.1266844 -0.91762096 3.7272785 2.9757006 4.1511445 2.7739034 1.0227426 -4.0316553 -0.7927958 4.319384 8.217521 2.0561488 -3.6648061 0.1450366 1.428325 1.2245196 5.218314 0.2335318 -0.34081498 -1.5331638 -6.053395 -0.18675095 2.0702484 -5.164158 -1.095514 7.0560317 -3.68356 -2.3467882 2.4822865 -3.7783792 7.1749787 -8.972473 -3.0039356 -5.8390975 3.180767 -0.84417284 4.221283 1.3048632 1.7292393 -2.0601194 -1.3234656 -1.0329983 1.6565423 10.390717 0.14778903 -7.9135985 -2.307388 -2.318637 -2.1486325 -0.7737225 -1.0892316 4.9171557 0.62007093 1.3241609 -3.5077286 -3.257978 1.4009211 5.4163766 1.1184391 -4.9932756 2.5255058 3.6481147 2.9213083 3.4353733 -9.115169 -5.3676386 -0.9026152 -2.2883303 -6.2921 1.6365448 -1.6329011 2.1118655 -1.610933 3.7438157 -1.3433915 6.6250052 -2.9012144 -2.4417775 -0.24313158 2.6473758 3.0845933 6.896932 10.816735 -2.9167495 -5.0945787 4.0434732 0.33992797 -3.2324078 -1.0374138 0.41264853 -1.9810857 7.0921254 -2.5850978 -1.6549268 -2.9390717 8.369233 3.598599 6.698604 -2.068879 10.458966 -0.4892181 2.624018 -9.337251 2.287173 -2.443975 6.8787894 4.796144	Nonanedioic acid monoglycoside is a dicarboxylic acid monoester resulting from the formal condensation of the carboxy group of nonanedioic acid with the hydroxy group of hexopyranose. It has a role as a plant metabolite. It is a glycoside, an organic hydroxy compound and a dicarboxylic acid monoester. It derives from a nonanedioic acid.
3077213	2.292321 10.009368 -4.3754272 2.7739084 4.1787834 -0.3214176 -19.847548 -3.0451243 -6.463325 12.140345 15.564567 -2.40927 -12.238377 20.712133 -11.101804 4.904282 23.082464 -7.3735666 -15.011636 13.381903 -28.43199 2.2596502 -0.12098861 -10.363661 -16.654186 -2.3123212 4.140435 13.277303 8.93987 1.6727542 -7.107301 10.23288 7.149865 16.775314 2.231044 -1.1504095 26.395906 6.2966228 -8.929865 -7.05729 -11.763734 -7.4398274 2.7301404 -3.0085034 -14.980392 -6.072289 10.796809 -13.383426 1.8466276 -6.2718015 10.692356 12.935076 11.736435 -7.9153457 -2.9037113 14.029959 5.2783732 -7.725863 -9.414885 -9.789098 19.147228 -2.8794725 3.7740176 6.5800195 3.289147 1.713024 8.248706 1.0804585 13.94758 1.7618611 -9.454148 7.1556234 -0.520256 3.127808 -4.9515085 -6.7933993 6.4656215 11.457363 19.137306 -8.770107 9.433561 -5.6546345 -2.1055717 1.762783 11.715979 -15.14709 7.505561 5.1151757 25.191048 -0.107164145 -16.928717 -21.089233 5.53991 -2.0010517 -11.306994 5.6566615 7.998364 -5.399627 -3.4479408 13.185527 13.19014 -1.7883124 5.0402775 -4.2542167 -9.231598 14.2084 -1.0483329 14.0218115 3.3572016 15.237664 -14.191872 2.0133162 3.8518832 -4.1248813 -4.390859 -10.78465 -22.655777 0.59524465 5.65428 1.9763181 12.708321 -9.979664 -14.399697 -4.086279 -3.338107 -14.25483 20.945114 16.576271 0.6317229 16.969921 5.6487575 -11.127137 -25.749445 18.005241 15.157466 10.503936 7.0343947 -5.126812 3.1735137 0.67981887 0.28289604 8.614846 15.246147 22.123575 14.210047 -21.76013 -13.103902 20.600943 -12.247488 4.2918735 -3.6179707 -14.786311 3.8844354 13.606724 -6.6671753 -4.655092 8.183116 16.923702 6.4871173 -0.8103064 0.28468865 -4.1268673 -11.884681 -0.9957964 -15.110159 -8.089725 22.004965 -1.8577415 -7.791719 -5.577808 -5.2588434 1.0691583 18.945269 -2.0564911 17.168665 -16.240921 18.56721 3.6379733 -4.268409 9.268105 17.307144 8.623132 -1.576592 -4.454622 18.549646 5.376404 -11.425341 1.9831495 12.418703 9.473715 27.446579 8.473229 4.751137 -19.269083 1.2515082 0.49262026 5.9606543 -5.1354027 -6.766312 16.640646 6.053018 9.318444 2.9179542 6.0715065 1.0339528 7.417262 -8.01385 -10.41192 5.6635847 8.927928 -4.269543 2.3754013 -0.7242879 8.90015 15.405475 7.5896177 -5.9700027 1.6692684 -19.483538 0.8414432 13.351936 -11.050011 -10.187469 -18.304173 -9.190281 -10.794184 -4.7956467 1.082267 6.0888658 1.183826 7.297662 21.702082 7.41129 -2.7000487 3.5153837 11.752747 -5.600344 12.372097 1.2702886 -7.0435257 4.5640254 -2.5795603 -8.783544 16.22394 -0.6334221 -0.1424819 12.316484 8.551461 -20.548538 -3.9704971 9.404086 17.971407 25.531725 0.6766343 -18.004414 7.2139297 6.2397346 -16.62887 -0.21648224 -7.7461605 -7.8603983 6.039565 -5.773287 1.3693311 -6.27675 -13.350582 1.9353111 -4.8130956 5.785111 1.6372881 2.5592654 1.4442871 13.161646 -0.16314456 33.541298 -7.0203714 -4.1930804 -4.8043723 -11.761006 -7.2559724 -20.614086 4.141688 -23.375095 7.0478907 8.247505 -4.4403534 -12.662044 -19.98331 -4.2534432 9.031127 12.547573 4.872215 17.084095 -6.6935186 8.049781 -22.773708 -3.4024293 21.89005 4.781276 8.291606	2-(perfluorohexyl)ethyl dimorpholinophosphinate is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.
6443157	6.9445724 10.769754 4.571173 -12.2798 7.2655296 -9.254904 -6.0921354 9.3348465 -10.951065 8.287401 17.015816 -14.597519 4.2964835 0.53767604 -0.94562745 -9.131221 -1.8141947 11.382418 -22.40955 0.7459407 -9.114939 -8.048741 -0.35949737 -21.685902 -9.611795 14.513498 -0.7611258 20.904217 -11.877248 -12.923107 0.78062546 -9.925942 -4.649227 10.285095 17.89817 12.846724 -7.308568 29.146267 -3.6584644 11.1644535 -4.916602 -17.094719 -4.6129484 -6.95236 -21.056719 2.5260143 0.32880345 2.9472601 -1.4492371 8.313374 17.128397 5.165514 13.982823 7.5998664 11.353203 -15.855618 1.4314774 -2.7031722 -2.1487558 -9.325342 -1.7782208 -20.823242 3.5239122 24.566084 10.545526 2.9421582 0.8833104 -5.0942445 10.152926 -8.1662035 0.42330766 -1.6378915 -10.293624 11.697022 -2.5620995 5.214819 -7.431198 13.267922 4.609324 5.721169 -11.441324 -1.671282 0.9878289 12.977987 2.1956544 -0.80908114 8.333884 6.8342094 25.874249 -11.778513 1.9112101 10.50735 14.366217 -5.1586375 -3.5797968 -0.36717024 6.8579636 -0.97497886 12.344452 14.256398 11.678728 9.235784 -8.286666 -1.4622843 -20.389198 9.037071 4.0682373 -2.6658132 9.334152 21.605843 -12.776568 7.159295 -20.386507 -3.9172435 5.9685802 5.759159 -6.943769 7.479201 12.126655 17.284443 26.397121 4.266448 -12.1874075 0.31402287 10.543227 -38.581856 20.33713 25.85017 0.8085141 18.101372 22.39245 -15.767632 -9.679904 9.580235 15.276887 -2.62026 9.940446 4.8703675 27.251858 3.1069174 -12.674506 2.9417315 1.3530884 8.235638 23.896448 -29.915014 -6.4178476 24.961012 -18.294933 1.6622106 6.8263707 0.702389 -18.0442 4.1605954 -10.459952 9.267328 8.44381 22.585972 31.255436 -3.3130476 -19.14521 8.215339 -12.844623 -14.288072 18.650301 0.147418 9.835146 20.250778 -10.3299055 15.683504 12.426214 20.17807 -1.4630674 3.0032141 -4.1728945 -1.3465612 31.359018 8.428243 -20.026455 -22.923649 1.7991648 5.120315 -9.777346 -3.3153121 14.312587 8.532124 -6.420198 2.30574 8.891467 15.119107 6.98041 27.735819 -3.7128189 -2.8699012 0.08578333 2.7598639 3.0198457 12.475304 8.336825 4.4839344 -13.850766 -1.7319063 6.5069475 5.3137093 8.006527 -10.376482 0.9451274 -2.2872975 2.3957722 2.8527908 -10.860709 -2.411973 8.445016 -17.614302 -1.9996088 -1.031265 -8.626239 -1.1193011 19.856339 -6.53389 -7.1539717 13.325479 -11.233323 7.3803897 -34.59541 1.8385066 -12.265018 -1.645079 -8.819784 11.903347 5.5354137 7.026917 -8.976929 -11.7649 4.7990866 1.2158576 23.959297 -1.7709645 -11.860954 -1.044468 -1.318971 -3.2824035 7.4469724 -7.5151625 7.18115 6.800285 2.8207033 -2.809927 -5.78463 16.86154 9.941313 1.7172351 1.0774091 2.0476348 3.937951 -5.1247697 11.91801 -14.76768 -13.422621 -9.672733 6.846802 -10.405125 -1.9300768 -10.89121 16.359972 -0.21522658 3.2976098 -11.902258 14.798522 -6.8044944 -10.812739 -5.3917108 5.7811275 2.8377242 4.94376 24.728863 -6.1395993 -10.406126 14.707999 -8.497276 -6.7856836 -2.5147889 -9.8788 -2.890489 17.126457 8.979724 5.882684 -6.2115555 11.116987 9.5837965 15.633938 6.754879 12.297828 -3.5694063 12.087159 -13.133237 4.0383253 4.6213274 6.741253 10.614526	1-hexadecyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-34:2 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and [(9Z,12Z)-octadecadienoyl respectively. It is a phosphatidylcholine O-34:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.
5081328	2.7274065 1.8616717 -0.5866023 -0.8930773 -2.848081 -1.9182868 -0.12831604 -0.75182754 -1.1776137 1.4221615 0.986199 -0.0065921247 0.3722587 -1.3317057 -0.99454224 -0.4445756 0.7450862 0.7254207 1.5057724 2.6149142 -2.0906038 -0.79564935 -2.423579 -2.092724 -1.6492575 1.4070613 0.051089317 0.5598022 -0.16715118 -0.5840852 -0.67407143 0.10876776 0.84503394 2.6793187 2.3601384 -0.71690357 -0.9780521 -0.20490384 0.03195691 1.7159455 -2.2566042 0.52962595 2.073805 1.8157812 0.69894445 1.0669119 1.0970832 -1.6611098 -1.688421 -1.396683 1.8911574 -1.091583 0.8721132 1.1172501 0.9182927 2.021911 0.8607935 0.50482965 -1.7660512 0.4202361 1.1313059 -0.1698297 -1.24716 2.3943396 -1.2797028 0.15418497 0.041992158 1.0419166 -0.11440471 -1.2819495 0.26417378 3.343165 -2.932132 -3.2368815 -0.8700429 -2.8480477 -2.93786 0.31434005 1.5709436 0.5693734 -0.6446641 -2.898833 -0.6656141 2.109565 1.3131075 -1.1670661 -0.11685885 1.0409641 2.1452088 -0.72340035 -0.706062 -0.24058685 -2.097191 2.1678805 -2.772163 1.9316461 0.016734242 -1.745955 -0.6766312 -0.9080506 3.445005 -4.679476 -2.2992907 -1.1492368 1.6856767 -0.5095716 -1.8677315 -2.1838644 -1.682282 3.1654627 -0.31843585 0.29113492 -0.44497448 -0.061613664 2.1809473 -2.2135127 1.0018071 -0.5789672 0.9749435 1.0952883 1.1797587 -1.7287842 -1.0653759 -0.8456978 2.2166193 -3.3160057 4.00775 1.0012829 0.07902381 1.0395088 0.6740922 -0.31532818 -3.6685581 1.9864392 3.4847775 0.54611003 2.8220172 0.1452512 2.665558 0.8841255 -0.7003177 -0.21080014 1.1037686 1.9045714 1.8589001 -1.0390656 -1.1513094 3.4946322 -0.12741172 1.2048912 -0.7637813 0.9172008 -0.106617585 -1.8043228 0.10716118 -1.0684385 2.7537344 0.24337092 0.6480801 -1.9161485 -2.6788378 -0.10435471 -3.0985634 0.4971648 -1.4398 -3.2443244 4.0390024 1.503736 -1.3216375 -0.08079992 -1.4178528 -0.2769274 1.6215922 0.40748674 0.3841135 -0.63462335 0.3246974 3.5077982 0.10924445 0.5950458 0.53063565 0.8873132 -1.9878492 -0.2668814 0.27442017 -1.860881 -0.48660296 0.49477145 0.35038263 0.36076206 3.8495092 2.0135968 1.743034 0.13476735 -1.9790838 0.78697413 2.3885345 0.2205519 0.17822552 -0.25999302 0.48798996 -0.7651301 1.9547706 2.684526 -0.10701685 0.20307124 1.27078 0.8483716 -1.1657906 2.4687085 0.8237548 -0.07048684 0.6669514 0.47567955 3.3663905 1.2056527 -1.5464776 -2.505395 -0.86627764 1.239052 3.5625994 -1.5406679 -0.5934129 -0.22875142 -2.1348364 -2.124777 0.59268373 -0.8159504 -2.043009 0.061697334 -0.36536285 0.7463845 0.2609305 -0.4391332 1.3922552 1.1499572 -0.3312235 0.28617737 0.07714976 0.56075984 2.0168 -2.851369 -2.2205057 0.3583724 -1.5375445 -1.6725711 1.3018353 2.0788217 -1.448574 -0.15507099 2.5558612 1.8355644 -0.3764516 1.172378 -0.02333638 2.0678363 2.847846 -2.942914 1.3115246 -1.6254709 -1.9291911 -0.5840844 -1.5050926 -0.20129026 -2.499583 -1.2098377 -0.09215749 0.8818381 3.4754293 0.647872 -1.1813235 1.5757849 2.073095 2.7150028 1.7517341 -2.1565385 1.1196656 -0.71030706 -3.4229236 -1.157524 -1.3883389 -1.2512997 -1.8343877 -0.74295545 0.717128 -2.425654 -0.83038044 0.6297469 0.909726 -0.3203863 3.548111 -2.236676 2.1691093 -0.051641926 -0.34625208 -3.3006396 -0.42030323 -0.90706813 2.5959237 0.18892896	Thioproline zwitterion is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of thioproline; major species at pH 7.3. It has a role as an antidote and an antioxidant. It is a tautomer of a thioproline.
54583239	6.491518 18.126978 5.5568542 -4.874684 -8.38445 -39.782135 -3.0063488 -3.289529 28.613865 17.720245 9.208126 -17.513079 -23.271158 30.65691 14.555905 -1.036019 30.595304 -18.248348 -52.894302 27.483246 -14.110667 -42.73747 -30.37729 -6.5058603 -29.230505 8.336165 1.9205284 30.526817 3.8054643 -17.261326 9.069178 0.31676662 3.5515084 24.967852 47.165848 -3.005453 -10.6099825 24.608835 -5.3788223 -0.8963111 -32.68395 14.777724 18.409176 -2.042935 -6.893936 -2.1542459 0.09219894 10.695108 -7.8369575 42.916103 21.414137 -16.977379 22.841623 1.9662471 28.896128 16.779713 -8.448601 30.466537 -9.316866 -3.370654 18.884691 -24.70541 -5.692793 31.17389 -18.103432 -8.794188 10.586488 13.037751 1.4121428 -20.931828 -8.964919 8.772997 -27.096115 5.9812474 9.389797 -18.544807 -31.381258 37.30969 4.9040346 12.45149 -20.05767 -16.516165 -9.755851 16.6383 12.600788 -11.953031 17.309795 -3.4081836 26.745617 -10.521805 5.2477226 -5.316762 -8.390913 7.7590055 -5.6392174 -1.6474891 14.449768 9.705809 -9.189826 -13.886481 18.549843 -17.789392 -30.956118 1.3187213 26.83002 17.727507 -11.740849 -13.595535 -2.8604472 19.576574 -23.530525 19.506222 14.202485 -4.673046 38.677055 -25.139496 -8.521369 7.168023 28.75931 24.796797 21.519865 11.831831 -25.070517 -11.414852 24.696 -52.10009 38.788822 18.433903 -29.680851 23.141457 -1.980573 7.784838 -34.393154 29.456175 51.595337 17.07043 15.268842 -3.5248165 38.289066 35.436836 -22.662096 0.7322886 9.309746 11.400191 40.209454 -22.154425 -24.85556 33.89088 -26.380737 3.718132 8.470888 4.8709345 -22.501152 8.401671 8.093707 11.477621 39.179173 23.884638 44.505394 -14.686336 -39.667828 3.907523 -20.065454 -3.629594 -8.993485 -2.8761063 65.13007 17.078543 -29.14095 -8.47339 19.289454 29.028759 14.037587 -3.2094126 -9.290999 -1.013293 18.024984 29.172085 -8.994407 2.160141 -26.75786 9.337557 -31.146442 -0.87575376 9.72365 -6.075782 -1.3255109 -14.133954 8.220623 -1.2022539 22.990051 15.605745 10.816553 3.629099 8.420833 14.334345 14.505417 -0.11342074 6.2196336 7.8424697 5.8948894 4.468757 17.150517 37.07943 15.402507 5.1410174 5.6807704 0.9734215 4.255508 24.06469 5.385493 -6.900433 -26.653543 -17.1639 -4.093858 17.535717 -1.1000155 -4.066524 9.178301 -7.5680075 4.2175364 -12.179422 -8.831605 15.812771 -5.3439865 -31.621136 -20.993383 10.592014 12.551685 15.840757 1.7153317 7.172461 10.962802 -1.2050506 -1.7191674 7.4787173 24.884987 -0.40174726 -28.69001 -25.701162 -14.366767 -3.0577836 -10.779528 2.8595707 6.8446445 0.58338815 1.1973032 -2.245762 -10.873164 -13.981897 7.023394 7.2738147 -17.767286 11.124377 13.575233 29.30671 6.682651 -33.578365 -6.7377253 7.98588 -26.805948 -7.479876 -2.3538592 -1.289956 -2.1107843 -16.112808 16.60647 7.3854694 23.89117 -6.668046 3.945438 -0.488226 -3.442571 17.034336 37.456223 23.83426 -5.461584 -9.54503 6.5380588 3.5496938 -12.237968 -11.848625 3.2200692 1.6874186 14.472907 -24.403223 -27.564299 -9.374052 33.3422 11.706182 15.318831 -14.737828 51.24451 3.9487207 0.027002126 -44.22197 -1.7837617 -15.270304 18.049995 15.636464	Gordonoside O is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
91828287	7.322027 22.277103 5.467262 -9.914132 7.5460854 -26.874525 -4.0940976 18.213995 2.3147097 15.870494 18.269758 -17.966986 0.9079738 6.785513 5.194632 -10.3212185 8.526264 3.1679451 -38.138664 14.018775 -20.955122 -20.150723 -18.640354 -23.717398 -17.453041 11.482177 5.1641746 23.60762 -10.453531 -17.55141 -0.12107015 -3.3482084 3.245881 18.869785 23.568087 11.772265 1.7301915 26.894886 -0.64801496 7.848398 -12.93355 -4.3099504 -5.355976 -9.065545 -25.013641 1.0363098 6.097529 1.7912033 -3.284265 13.367118 24.10694 2.1468282 15.949169 14.761913 20.321024 -9.352869 2.7017221 -1.472264 -7.052371 -15.071658 3.6978948 -18.194784 11.238711 23.833149 -2.1939259 -0.50836575 5.44016 1.2931011 8.369142 1.7035329 1.8462995 6.7799835 -23.737122 12.27122 -1.5448399 3.5344033 -19.509457 13.172047 7.4188347 7.3580465 -12.0216875 -10.483661 -0.23125738 14.184056 3.3404257 -3.0153108 12.809964 7.724077 22.874172 -14.854413 -2.9836278 2.2337093 12.360107 3.4281206 -6.3493776 -1.6695472 15.337101 -3.1995118 8.756157 6.729406 12.967145 10.9911585 -15.309186 -2.7780347 -6.501939 0.79875404 1.9680705 -0.09871788 10.398814 27.201235 -20.365786 -1.1673342 -18.41977 -3.9868128 13.577816 -2.6528344 -4.480759 5.3551283 16.271875 19.672255 24.62456 0.36755145 -26.660803 -1.1523088 14.265763 -31.562237 33.12963 21.877708 -4.6952605 25.632734 20.069302 -3.9683077 -20.562725 22.137661 31.606398 -1.7090386 10.116673 1.7555882 35.407833 17.748943 -4.955179 -4.477103 4.83385 19.856953 32.988323 -32.466106 -10.100045 32.054966 -29.11668 4.605576 17.05472 0.02821283 -28.290997 5.772213 -10.639784 8.155922 22.632858 26.338797 33.35667 -13.588373 -21.469322 3.464555 -24.876495 -14.059516 13.415088 -10.691724 32.59477 18.08191 -18.832117 2.2832036 8.847169 16.787626 12.389884 -4.980414 0.21387072 -5.9596486 32.77942 12.197821 -9.193116 -10.690176 2.9256449 -1.8376175 -10.025905 -1.1880565 20.534607 4.879916 -4.351987 -4.496371 5.329819 3.5128329 17.002888 19.36598 2.6717181 -5.9041157 -4.985348 9.324511 4.891252 0.7976156 0.81002307 -1.0647962 -12.283428 -10.619009 14.561889 17.046963 3.9404244 -1.6196132 2.8877769 -3.9387167 12.298114 13.191409 1.6182088 4.868971 4.4067764 -3.2032943 2.79101 10.575937 -9.314185 5.4423165 17.861244 -3.8944798 -5.876257 -2.3539119 -12.08907 11.705128 -27.538176 -7.3745003 -9.620966 2.2657983 -2.4268913 1.9175793 1.1026381 13.347187 -10.257489 -8.5162945 -0.27713397 2.3391418 24.572807 -4.647317 -7.4704003 -6.1225686 5.0144463 -1.1317014 -0.22408098 -6.2091775 12.984932 -0.20548615 2.1603599 -9.969086 -6.690254 4.700557 19.068832 7.641653 3.9587831 1.9114189 -1.4129782 5.6840096 9.578908 -24.293325 -9.835071 -6.4430323 -1.799879 -13.992787 -5.7791142 -5.082132 9.370442 -3.2574334 10.146498 -1.0850174 13.446091 -9.01059 -3.738794 3.6999528 14.146862 -0.05439782 21.153732 13.330863 -6.2923245 -14.802544 4.047136 -0.8334086 -2.7048876 -4.75039 -9.492766 -0.8080394 16.841448 -6.5736403 1.6282 -8.319047 13.603012 -1.4853367 19.116764 -3.118125 17.82048 -6.0077667 5.190928 -20.52869 2.078406 8.521554 8.708477 10.533031	3-oxooleoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxooleic acid. It is a long-chain 3-oxo-fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an oleic acid. It is a conjugate acid of a 3-oxooleoyl-CoA(4-).
70678564	1.9246923 14.108889 -8.963699 -13.688803 -4.8358946 -11.585529 -10.043262 11.330277 -3.8117838 9.478543 6.774247 -26.56688 0.17481318 19.839258 5.3030996 -15.568144 17.067661 0.15453371 -24.930706 6.447537 -7.299215 -16.605099 -3.9292996 -20.909004 -6.6180067 12.322636 1.0521529 19.371553 -10.163567 -16.710611 -9.222149 1.2349083 8.789391 19.470345 4.8079357 10.747711 -3.3814583 19.819824 2.516565 10.241933 -9.207922 -0.16469654 0.8511896 -15.881374 -16.858862 -0.07751957 5.7838044 -5.8334856 -3.591594 11.857859 9.294404 0.24801293 11.521438 21.07368 8.208586 11.346392 -0.8085189 -4.852049 -3.8703732 -3.9581683 10.281291 -15.937428 -2.727561 16.36224 -8.824946 -5.806264 6.2882953 12.084522 3.6673033 2.0766442 8.989457 6.536566 -19.722603 -2.7330344 -3.470206 -7.133171 -7.8980765 10.76958 14.436193 14.131678 0.5454898 -16.982344 -1.4048688 9.860562 6.0816417 -0.093560725 -4.154756 10.227553 9.525285 -12.094048 -9.552285 1.0784106 7.2583094 -1.3493824 1.0761024 5.0439024 3.8932273 -1.9632263 -7.951582 1.822514 4.8333564 -20.727222 -19.718626 -10.352205 -3.2788742 5.2929215 0.21166731 -6.772325 1.5909493 13.334219 -6.685053 4.6923566 -18.771746 -10.33922 5.6169605 -7.6746893 9.763478 0.0049520284 4.2386484 23.000483 14.551255 -4.9395723 -12.930625 -6.7763124 8.898274 -17.37826 20.975887 10.462717 -8.373366 11.455007 13.705448 -9.088635 -16.379488 0.5572306 27.807522 9.2035475 1.686764 5.8032007 34.632084 13.245002 -16.307026 -3.8483894 -3.8330288 15.472487 15.398395 -27.565874 -13.048489 8.172318 -19.756777 9.05284 7.847887 -7.000747 -34.707085 1.255563 -8.413233 2.4241538 20.627924 19.080183 20.837915 -16.022322 -17.759947 6.340104 -6.3201222 -14.336395 5.7112765 -10.3561945 22.658426 10.6407 -4.333469 4.9447174 0.35823062 2.6182375 13.1585 1.0474324 1.2095929 -5.7163973 20.290154 11.557832 -7.484002 -1.0707599 14.210028 -7.9158845 -17.230726 -5.3196716 21.186104 0.40186673 -22.443413 11.692766 7.475869 9.112869 29.223799 13.972649 0.9154742 -6.4424305 -6.1370206 2.5354135 10.632427 1.1207807 7.2194204 -7.952613 -12.463987 -7.1007695 4.8694715 14.556578 -12.859461 -5.327961 4.397956 -2.9506075 12.442928 8.097964 -1.2571464 22.83096 9.932334 -8.049288 23.587528 -1.0789926 -11.029107 -3.6027231 10.878358 1.087275 3.4348214 -7.1146846 -19.347023 12.247938 -25.842 -1.3483438 7.915253 -2.0213447 0.16753876 -5.959648 4.413532 10.998487 -4.6591163 -24.01573 2.0364964 7.554506 19.901913 -0.6514566 -0.070718735 -5.4170613 6.4053288 -2.7037249 -14.7639065 4.071273 -2.0080264 -15.153882 8.03809 5.0040846 -5.2535367 -2.0117643 19.978964 8.145699 -8.349912 5.9206576 -4.8186507 4.9506617 24.573946 -10.004898 -2.2969096 -22.451857 1.4813764 -21.985764 -10.09628 10.719449 -9.778022 9.766633 4.8087754 -5.6870456 3.4410737 -6.6883426 -8.969045 10.468622 19.700129 21.870668 14.909172 1.1024069 -3.4371166 4.2873664 -9.115009 -10.808238 -18.271387 -2.7687836 1.8525621 -2.8970068 9.051876 -6.050234 1.9097664 -2.7584968 19.865326 -8.704533 17.173756 -4.51757 19.872828 -4.10874 -0.21613482 -18.408087 9.843356 4.5582676 15.21585 15.489853	Cobalt-sirohydrochlorin is a metalloporphyrin that is sirohydrochlorin in which the four nitrogen atoms are bound to a central cobalt atom. It derives from a sirohydrochlorin. It is a conjugate acid of a cobalt-sirohydrochlorin(8-).
71728386	-3.0156384 5.680421 3.5641904 -0.651453 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084927 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373111 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.6094607 6.555418 -1.2270783 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769293 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.0960956 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.7920923 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169586 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135213 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.024249 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.6317581 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.4117332 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298003 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615678 8.7298975 -7.987284 -4.9175014 -3.1102662 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannose is an amino disaccharide comprised of N-acetyl-beta-D-glucosamine linked (1->4) to D-mannose. It is an amino disaccharide, a glucosamine oligosaccharide, a glycosylmannose derivative and a member of acetamides.
25742	-0.43738306 0.7893501 -0.5260666 -0.56627893 0.28258914 0.15071918 -0.91977686 0.66726625 -3.9525764 4.2329736 1.9822656 -3.0664582 0.32542107 -0.37028196 0.521534 -1.8188187 0.75595826 -1.0451922 -3.7611234 1.4613453 -1.9414965 -1.4187523 -1.3022928 -2.6703167 -0.8811388 1.9053123 -0.43276677 1.6463504 -0.8158282 -4.0077753 -0.38493624 -0.3264102 -2.1631622 2.9529457 1.9218618 1.079466 -2.390907 4.3574586 0.3162114 0.920003 -1.2786683 -1.6163884 -1.4499766 -0.064909846 -1.154976 1.4964744 0.7955332 -1.0760767 -0.88166356 1.8586663 1.2416501 -0.5529443 1.3111409 1.447123 1.2962832 -0.5377864 0.2769058 -0.3605726 -1.1209294 -1.064961 -0.38317952 -1.3527431 1.7174379 2.615839 0.04438749 0.7854682 0.87107664 -1.0375013 -0.628676 0.29676205 0.21586418 -0.7970207 -2.439904 1.3122696 -1.135054 -0.8864373 0.49305397 1.019841 2.3145933 0.38008165 -1.0306543 -0.64270943 -1.2533457 1.6056113 0.5249206 -0.13795346 1.7820377 1.946627 3.0666504 0.09650798 0.32398158 2.1613727 -0.68987036 -0.21779093 -0.92027193 0.6550767 0.29460663 -1.0292485 2.615456 1.4579964 0.18423252 0.25849378 -1.7392108 0.2298041 -0.9076067 0.9309575 1.3369508 0.7385436 -0.47021443 2.8134844 -3.4321911 0.71412283 -3.3249288 -1.7899598 0.6204577 -0.09510788 -0.48513284 2.334052 -1.0080998 2.589387 2.3012304 0.06471088 -1.7332089 -0.7594173 1.1958181 -2.836569 3.1256003 2.2032697 0.41975167 2.7170794 3.8484066 -2.1474671 -2.85785 3.0387466 1.4159544 -0.16596024 1.1660908 -0.8421471 3.5882964 0.15065028 -3.3002367 0.7773503 -0.1881231 0.066385895 2.0161505 -1.9115274 -0.9924093 2.3457367 -2.1003165 0.8612696 0.9383884 -1.2221859 -1.3449477 0.8572101 -0.58834827 -0.87673414 2.3129852 0.91764116 3.2961943 -0.33412507 -2.5474863 -0.20184389 -3.2403324 -0.53488475 2.3250608 -0.12594594 2.9504523 2.972119 -1.7635399 1.3776432 1.9242722 1.8584957 1.2141361 1.1492257 -0.37653542 -1.1319607 4.363438 2.6357293 -4.1553855 -2.6204522 0.24125569 0.7198863 -2.2168872 0.41422114 1.0535363 0.76652366 -0.8133017 2.0789871 0.32524514 0.21812233 1.8914434 2.4723473 -0.36398506 1.7192283 -0.06951061 0.4572608 1.2095536 1.1978792 0.512837 0.6540953 -0.785205 -2.6072927 0.78125775 1.9847538 0.9886741 -1.0386587 0.44068408 0.5980542 -0.42698818 1.1045523 -1.715463 2.4044476 3.1439025 -1.3019923 1.6686296 0.27406073 -1.7491763 0.7373427 0.729972 -0.9155774 -1.5327736 -0.7995035 -0.76222485 1.9106501 -3.570093 -0.15499896 0.4953354 0.019773804 0.29044318 -0.80151707 0.61988604 0.39929986 -1.0175421 -0.60702366 0.43704474 2.1352315 0.009805441 -0.66240007 -0.67399675 0.23193346 0.2026109 -0.42553604 0.7578721 -0.22179317 -0.117164925 -0.6549762 2.1969874 -0.5264132 -1.5652106 1.7401211 2.0600886 -0.36281633 1.400459 1.7491397 0.03690265 -1.5605912 1.25943 -1.7348155 -0.7917198 -1.0269036 1.7937043 -1.1770463 -0.8952755 -0.9408663 1.587437 1.051163 1.7503848 0.006699592 2.6086965 1.0861489 -1.1594241 -0.70255077 1.6262268 0.7221451 3.2990465 0.23065954 -0.8210311 -0.35711995 1.9585726 -1.1056442 -2.4992285 -1.634939 -0.753937 -0.33169833 3.141443 -0.0078120977 2.307316 -0.7159766 1.1078715 1.9175502 1.2099887 -0.019980088 1.9245961 -0.96150994 1.5564332 -2.7930107 1.2544984 2.5554059 2.514053 1.1388719	N-ethyl-N-(2-hydroxyethyl)nitrosamine is a nitrosamine that is N-nitrosodiethylamine in which one of the ethyl froups has been replaced by a 2-hydroxyethyl group. It is used to induce renal and liver tumours in rodents. It has a role as a carcinogenic agent. It is a nitrosamine and a primary alcohol. It derives from a N-nitrosodiethylamine.
9882981	-0.863021 2.9095566 -1.5533001 -2.5748296 0.49340996 -9.028141 -2.9237242 1.4678236 0.73510325 1.7235167 6.5942235 -6.977828 0.4285204 10.876404 7.89792 2.957866 6.884575 -0.35364273 -12.28066 5.433219 -3.5510914 -8.761126 0.041786164 -5.1390276 1.4057937 1.1303627 1.1692137 9.100043 -1.6923631 -0.5932441 0.7038968 -2.374423 4.8528247 5.484595 2.005167 2.0662673 0.70393854 2.2014751 -0.6492569 -3.855418 -3.941838 1.544037 0.43564886 -6.2030535 3.248223 -2.633977 7.4649305 -3.5778077 2.9688115 10.044559 4.9568114 -1.1461345 3.8665829 2.8315291 -0.5470669 4.4217186 -8.69238 -0.81620157 -2.232536 -1.661286 -2.6966522 -3.573834 -1.8078958 2.8892329 -0.19272143 -4.727086 2.4560556 3.0579746 -2.059512 3.1565056 4.5305996 -0.54746187 -0.30860955 0.8996229 -0.9070602 -6.0558777 -7.8944182 11.424267 8.618771 5.2993975 1.5268567 -4.746979 -1.219276 -0.3592619 1.9446411 -2.6099355 -0.5780908 -3.9432366 10.801916 -3.8539286 0.123878226 -6.333273 -1.4549733 -0.004004311 1.392951 2.607301 1.8664402 1.4999391 -5.252323 -1.002878 2.5923722 -8.991142 -9.496151 -1.8315868 7.473975 2.1426866 -2.8473961 -3.0226038 2.3405342 -2.8360848 -5.361702 -1.3901508 0.1468283 0.21985549 8.96547 -6.0984483 -0.068029836 -2.720531 3.269984 7.5569773 5.0056896 0.7474267 -6.0439725 -3.1695597 8.775868 -7.9296103 5.2322206 5.805458 -6.535192 3.0321174 0.7533879 1.5156035 -9.404924 -1.0598031 12.529961 6.7638273 -0.8278768 -3.1686158 5.281795 8.44798 -4.0424457 -2.1057916 -1.0501736 5.0692544 9.38475 -7.077236 -2.682963 0.94007224 -7.499053 1.9226378 7.868601 -1.5040878 -14.782251 3.025883 -3.3003569 3.660382 9.046802 1.4485867 -0.8537517 -7.9441137 -5.1124716 0.52426434 -1.1375791 -3.5580518 6.0867505 -3.1383944 12.707525 4.4112854 -2.8033795 -6.6669908 -1.6708076 3.3667603 7.0640006 -2.8718138 1.1259054 -0.2159399 3.48177 3.0302107 -3.232634 5.9877024 2.2382667 -2.2535386 -11.406199 -3.567826 4.2582135 -3.3155901 -3.160069 0.30688393 -0.33590242 3.273397 3.858673 0.581667 1.7366419 1.4837414 -7.580155 1.5160365 5.3138967 -3.1104295 -1.4848696 -1.2595557 4.1267886 -7.609045 4.313833 4.122741 -0.2315706 -1.6846722 -1.866278 -2.4071546 3.9489102 2.8318954 -0.36645094 4.9691358 -1.5291055 -3.5802433 2.8074222 1.2462362 -0.07141181 2.8252852 -0.6300031 -4.302656 3.2184901 -7.505465 -4.2451367 0.2764083 -5.456088 -4.1472254 3.5361161 -2.2275734 0.5248891 -4.635427 6.1845474 6.503273 3.8593752 -0.17114177 -4.4994173 0.16036245 -2.1693974 1.9068285 -0.64122117 -5.4577355 0.1902282 -6.027955 -5.671151 0.85859454 3.4935365 -0.9133552 0.6589345 -0.39745447 -0.67606425 0.6555679 2.2058697 8.00686 0.9801886 3.3223062 -2.3273847 -0.44284385 2.37988 -7.691464 -0.3628198 -2.9294004 -1.1475819 -5.5638576 -4.3130937 2.757898 -8.500251 0.050068513 1.2908942 0.8949102 1.9596565 5.181503 3.4144492 -2.9284923 -0.63055396 10.253513 8.210023 -1.5962136 4.5056806 4.54146 2.4974272 -0.2639929 -9.5738325 -5.6299233 -4.461964 5.10628 7.507491 -7.966254 0.844923 -1.3106375 8.9482 2.5820103 -0.067688376 -0.7132414 8.331658 -0.832777 1.1224284 -7.1793203 4.097401 -5.7670426 3.4867048 3.4400218	(-)-gallocatechin is a a gallocatechin that has (2S,3R)-configuration. It has a role as an antioxidant, a radical scavenger and a metabolite. It is an enantiomer of a (+)-gallocatechin.
86583426	9.468478 20.20821 6.977896 -12.868048 7.982602 -25.403893 -5.1275625 19.777369 1.622835 14.886726 18.841866 -19.815722 -1.218361 5.7092223 3.8587615 -13.954768 2.6891184 1.7190185 -34.40397 10.455141 -25.422632 -19.897121 -18.628378 -24.085888 -18.092936 12.515938 4.4690003 22.09195 -12.1627865 -18.125677 -0.6336353 -5.490674 1.2765594 18.912655 22.53265 11.460996 0.074048094 26.351192 -2.5312846 10.070417 -14.5751295 -7.0238843 -3.9432874 -9.621428 -23.702982 0.85498756 6.351061 1.9479876 -3.9276302 11.542963 25.771582 0.5683718 16.485826 13.869079 21.131796 -10.336342 4.8393683 -3.5627797 -8.438197 -13.338342 3.995263 -19.182137 10.317133 21.016829 1.425148 0.20387283 7.263563 0.42109093 6.869915 0.4976996 -0.22917967 5.9773216 -22.34391 10.669082 -3.7183862 2.2937841 -18.303848 10.886445 6.6442 6.7375574 -12.9745655 -11.25322 -1.2579197 11.506287 3.9643338 -3.053627 15.691143 10.367842 23.630669 -11.3906 -2.6515837 3.9538713 9.281689 1.5637488 -7.092954 0.8321614 15.170249 -1.3489721 8.663024 9.0715065 12.48838 12.299725 -13.122806 -1.7339277 -8.876318 0.65616137 1.6201193 -0.79012966 9.598793 27.370697 -21.290388 -1.3507926 -16.908081 -2.9018636 15.644371 -0.43851474 -2.8690538 2.1823864 17.705677 18.973633 26.430777 0.09104173 -29.25326 -0.41639566 12.680985 -31.404993 32.062862 22.368105 -0.7499622 22.813202 20.93318 -5.2075124 -19.67029 20.319082 27.041384 0.14888242 10.648525 2.0805848 34.528584 12.977591 -5.4847126 -5.1610284 4.0795984 19.515009 32.306164 -31.576286 -7.3680725 31.869917 -26.419754 3.921949 15.939764 1.0312574 -26.685131 4.125387 -8.226529 5.881101 20.973557 26.535318 30.334116 -9.875089 -18.717115 4.1890025 -23.647242 -16.286827 13.241682 -11.055161 29.224222 17.452955 -20.968887 3.3573427 9.419839 18.281038 8.621758 -6.2383966 -0.65521294 -8.699213 31.266043 13.321945 -8.11325 -16.222132 3.3343875 0.6347525 -9.279029 -1.8640935 16.433031 3.8760834 -4.1708965 -1.718208 7.145781 6.6027617 15.394256 21.462143 -1.0438558 -3.9850464 -8.35257 4.54241 2.1308465 1.2756776 0.45120108 -0.4931556 -13.656946 -11.216613 13.38527 20.210161 3.3545609 -1.666791 3.5973868 -2.5314631 13.546516 13.672997 -0.6677081 1.572924 2.446054 -2.5370502 -1.4505574 9.857892 -8.832581 6.5376196 18.4816 -2.4180148 -4.8763046 -5.0606794 -12.533782 9.6019335 -28.365278 -9.196494 -7.1097465 -0.016731963 -3.6707144 3.412307 -1.8607763 13.763575 -9.65804 -10.039352 3.460182 2.02754 25.526281 -4.556155 -3.358055 -3.207259 6.306594 -1.6532743 1.370304 -8.853916 15.002743 1.4966792 4.9166117 -8.115887 -6.2103605 3.0908442 17.16149 6.525153 5.6196275 1.6502407 -2.1085894 6.170878 8.327936 -23.095356 -9.113553 -6.548305 0.21976967 -11.06191 -3.1914833 -5.8181677 11.55251 -3.1689153 5.8641443 -0.596553 14.808576 -8.08032 -3.4693396 2.7801208 15.292362 0.9129109 22.994371 10.721663 -2.525317 -14.908001 5.2352266 0.3678769 -1.6096164 -7.8681645 -11.166957 -0.8854107 19.31033 -5.8767514 -0.2808824 -8.213421 11.679573 -1.0934402 22.491196 3.4279706 18.22347 -6.964208 5.488617 -22.618097 0.52170575 9.020244 8.4429 11.222644	12-methyloctadecanoyl-CoA(4-) is a long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 12-methyloctadecanoyl-CoA; major species at pH 7.3 It is a long-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a 12-methyloctadecanoyl-CoA.
8222	2.9885402 2.2682953 1.5644512 -5.8471084 3.0665965 -2.2839744 -2.5727248 5.0924115 -6.146364 2.951371 5.2653456 -8.213906 1.4369733 -3.21456 -2.0582151 -3.6827264 -2.3560584 5.0521164 -7.1478877 -2.005315 -4.772245 -2.5994446 1.5432684 -11.97951 -1.2779336 7.137042 -0.37109226 6.6613255 -5.347166 -4.3232074 1.5212339 -4.289492 -0.9969337 4.873462 5.2731967 5.0169616 -5.403491 12.923475 -2.132179 6.638282 -2.1082392 -9.262619 -0.26869306 -1.8263086 -8.356242 -0.5177541 -2.6422353 2.5906525 0.58514726 5.6460285 5.7370925 3.5404623 4.895376 5.210101 3.3052216 -7.22643 2.0619202 -2.2191052 0.92293006 -2.5953007 -2.2668889 -10.26444 0.80855125 12.022242 7.4714794 0.37965548 -2.0652542 -1.9056582 2.3273022 -1.8834648 -1.1824462 -3.9099746 -3.629928 5.6309958 -1.1990173 0.68123996 0.81078506 5.299523 0.73011667 0.03312567 -5.7967844 -0.9100721 0.83534193 6.943618 1.6187459 0.0033594184 3.4457264 1.7757599 10.8529215 -5.602935 3.127737 7.0932493 5.0838327 -1.9851801 1.3134843 -0.9794246 1.1328427 0.07038868 6.2501383 7.797796 4.659735 4.77586 -3.9025958 0.68498254 -8.386717 6.131383 2.7604024 2.0735884 3.0517051 8.511143 -4.0285025 6.408672 -6.804433 -1.9987358 0.99432445 -0.854272 -0.8246963 3.679841 5.9845266 8.320298 10.66607 4.0007596 -6.399375 -0.6615884 3.0797193 -12.655421 5.259819 8.528004 2.4296067 5.330494 10.65771 -7.180882 -3.4151525 3.8633657 5.3281727 -2.1608233 5.241918 3.2756338 10.966747 -0.9572278 -6.729572 1.6194808 -0.17144018 3.610713 9.284356 -12.719491 -5.1292543 9.633582 -6.782942 1.7370641 2.5222566 -0.07131106 -5.335375 3.0314512 -5.721415 3.1543393 4.645655 9.189634 12.63667 -0.030363385 -7.832159 1.8024607 -5.7378283 -6.6936774 7.4159775 2.0552387 4.2482634 8.881632 -3.7768476 6.8206253 4.1528153 8.591029 -2.0945323 1.2860224 -2.5647416 -0.3187604 11.671843 4.127317 -11.727808 -12.304632 0.7379775 1.9792886 -3.4807785 1.1367519 6.921758 4.1346254 -1.7483844 0.38506877 4.9227066 8.426645 0.94114625 11.261424 -3.6479137 0.021259889 -0.32618293 1.0750576 -0.076666266 6.428896 5.2513328 1.9396193 -5.7823596 -1.1583152 2.6335459 2.8467493 1.1195946 -7.451718 0.6082689 0.110084355 -0.72879934 0.4499128 -4.924734 -1.2146221 5.8282485 -8.763926 0.23467922 -1.1092305 -6.6386366 -1.7557178 7.00297 -3.8223794 -3.7040744 5.038084 -4.592232 3.974488 -16.544294 2.2823694 -4.6313252 -0.98206633 -6.1608715 6.6936197 -0.5094699 1.3751609 -4.896578 -4.0467896 0.3444555 0.8244882 9.991921 0.6802245 -3.3611686 1.9071333 -1.3584111 -3.3526933 4.083038 -1.6293757 2.6016645 3.8645134 3.6425846 -2.5628777 -3.8536956 6.7260046 4.6288404 -1.638354 -1.3818569 1.8260319 1.5620661 -2.8870618 4.695613 -6.407636 -6.982457 -4.5044236 1.3763692 -4.3236723 -1.360735 -4.5665884 5.556863 -0.111208886 0.16801727 -7.5069914 7.2159595 -1.7343049 -4.680455 -5.0227947 0.9978378 2.0218408 -0.9302522 9.142277 -4.0120206 -3.4588728 7.779664 -4.298354 -4.846286 -1.8258913 -3.138765 -2.2434418 7.68553 4.3378267 2.125053 -0.74736327 5.2466893 5.607378 7.3787665 2.9659033 5.114326 0.23409447 3.4556415 -6.9783697 5.520544 -0.5239461 3.1344953 4.9499893	Icosane is a straight chain alkane composed of 20 carbon atoms. It has been isolated from the leaves of Agave attenuata. It has a role as a plant metabolite.
189026	0.30452192 2.2791924 -1.2897767 -8.404181 -2.7225366 -6.7317634 -0.5810448 3.3813818 -4.505479 1.851843 2.8551626 -13.224312 0.29099706 2.2163846 -2.003497 -3.1544244 -3.3384678 -1.738288 -7.6656213 2.3286488 -8.890638 -4.9594555 -3.4746494 -9.380821 -5.074399 3.3246357 1.9427787 9.965408 -4.876498 -5.163201 0.8995929 -3.9213834 -3.4399416 6.7915616 7.9344683 6.059415 -4.074496 4.8552036 -4.599347 6.3676195 -0.2571379 -4.903095 -2.3572192 -3.6153972 -9.666004 -0.9454322 -0.5078588 3.092825 -0.097367644 7.877716 4.799793 1.3260825 1.5391256 4.256971 4.2097845 -2.999258 3.104465 0.43286583 0.32262763 -3.609482 -3.2723837 -10.580913 5.551638 11.880813 -0.031992376 3.1467745 4.585962 1.5622149 0.66430587 -1.2474613 -0.11663747 4.276626 -7.650728 1.3427138 -3.553021 -0.8954542 -4.0055213 5.719239 1.9807111 5.520709 -6.5364966 1.4144453 -0.8214508 6.152244 2.8367593 -5.048726 3.7736678 2.202958 12.813481 -2.2434323 -0.9166483 0.6684227 1.4532636 -0.5742065 -0.008608028 5.407246 -1.7757498 2.3741982 -1.7270627 4.641329 3.12196 2.9527557 -4.003051 -3.0581098 -3.4662583 1.3663929 -4.8679824 3.3642774 -1.1279792 6.6556916 -4.562656 -3.2378101 -8.325661 -0.089578554 -0.4113717 -1.8958683 0.19097473 5.1537313 4.058675 8.619018 5.9270377 4.866819 -4.6940794 1.8855288 -0.48339832 -8.53801 8.359161 11.460439 -2.7285879 0.096521795 11.86347 -3.300503 -6.8547993 2.9817448 3.6042826 -2.8721426 -1.033217 3.3041906 13.8367815 -3.2033646 -6.566827 -0.049392655 -1.0936325 5.4319577 6.715441 -13.79009 -2.9423509 3.8685973 -4.4806757 0.79029286 -1.7422395 -2.7835045 -9.711831 5.7718883 1.4017049 -1.9532044 3.9638674 6.7718596 7.637968 -0.27323422 -5.87454 2.3125086 -2.065533 -8.345763 0.8987169 -0.8751403 6.548264 5.1723094 -3.6410825 1.6831164 -0.5686659 9.457548 -2.056371 2.1212327 -4.1241364 -4.8689876 10.043565 8.491823 -11.824577 -15.0324545 3.9115148 -0.049906194 -4.164853 3.112145 6.556759 4.3359947 -2.5302413 3.362029 4.6038857 9.387536 3.5141397 10.622565 -1.9802822 -5.145227 0.69071996 -0.7090752 1.5723683 4.3559437 2.6261709 0.49511117 -3.015801 2.0554147 3.4242759 5.3554044 0.41076183 -4.771642 2.509766 -0.0797185 4.088779 1.6746323 0.755794 -2.784621 -1.677229 -3.4208856 -1.3016696 1.1475174 -4.300925 0.62269324 6.3008285 -1.9459865 -3.1122568 1.5197828 -4.0797544 2.8795435 -14.279254 1.0543165 -4.527809 3.6075866 -5.9992843 7.346377 2.4006474 3.082178 -5.359869 -4.5338726 6.254064 -1.7798682 5.9591084 -1.0235319 -2.1572754 -1.4158536 -4.07957 2.2671452 3.499437 -1.6799989 4.1824 1.3293319 -2.2670481 -3.0573213 -4.977828 1.204177 5.1546936 0.8784994 -0.1950151 4.5498414 -1.2684554 -2.2584548 3.9011407 -2.059623 -2.0026088 2.735806 1.383163 -2.96599 -2.008831 0.01166654 4.236001 4.496291 3.7642932 -1.2467167 5.1243243 -3.701839 -0.71726227 -5.55704 -1.2227447 1.5710192 7.2104197 3.5467997 0.91809314 0.5716717 2.2197852 -3.6612833 -7.0425606 1.605802 -1.5391396 2.4301646 8.321035 1.2115068 -3.0967014 0.13638137 4.910913 2.9984813 7.641219 2.4462843 6.0684266 -7.195781 -3.6419559 -10.794916 -0.027365208 0.35918003 2.413195 3.7689366	2-hydroxyphytanic acid is an alpha-hydroxy fatty acid formed from phytanic acid by bacterial cytochrome P450; and also formed in human peroxisomal disorders. It derives from a phytanic acid.
904	-1.6062751 2.430853 -0.8123744 -2.4266741 0.42658636 -3.7195375 -2.5595503 1.1610348 -2.5721154 1.2843283 2.1647508 -0.7526181 0.83631736 0.2077344 1.5769422 -1.6933954 0.8569604 -0.54753405 -3.2604265 1.8557292 -1.90802 -1.119507 -0.46189463 -2.5360532 0.63763124 -1.3719798 0.5474081 2.325141 -0.40311614 -3.4322805 -0.8263591 -1.0734868 0.8112105 0.98113084 -0.34832636 2.821052 1.6015099 1.3522325 0.7350718 0.7875578 -1.427456 2.2758007 1.3705108 -1.5274554 -1.8854274 -1.1591301 2.719875 -0.7961995 -1.2177893 2.215707 3.907556 0.20072089 1.639533 1.3945024 -0.41319713 -1.1386132 -0.23087078 -1.033391 -2.4882329 -0.09340465 1.3435445 0.5889241 0.91988426 0.529925 -1.6599655 2.8466327 0.17339718 -0.33028755 -0.7678864 0.99863523 0.21855262 2.2318249 -3.0337148 0.61334026 -1.5912993 -0.134195 -2.3923159 1.2515043 1.4775767 2.8008962 -0.5611607 -1.6714633 -0.44650236 1.1723808 -0.5336754 -1.7116585 0.9860331 -1.7260022 3.078479 0.080789395 -0.8342755 -2.521499 -0.4172471 2.6247602 0.5704423 0.74712676 0.4374296 -0.36583972 -3.610154 -0.5335903 -0.8813219 -1.0593497 -1.970918 -1.4820466 0.53689784 -0.12012859 -0.92129254 -2.7834053 0.7536554 1.466069 -1.9376724 -2.5296378 -2.7428772 -0.93911815 2.1250098 -2.3431737 2.145788 2.106725 -0.15660043 2.8882113 -0.06498222 -0.8045361 -0.9572611 -0.63545734 4.353203 -3.1487439 2.8258872 3.1725216 0.18028824 0.6004996 2.7813935 1.0310001 -4.373069 2.4565265 2.19903 0.97891617 -2.3907187 -2.8992918 2.0369751 2.6230354 -0.5231235 -0.56162065 -0.050237864 2.0170267 5.2885814 -4.308516 -0.90991557 1.2107475 -3.01049 0.42136008 3.921074 -2.9036698 -5.255021 1.8490994 0.19359283 -1.2151108 1.313138 -0.48807704 1.9411293 -3.8214722 -1.9791052 -0.766404 -2.6670918 -1.454258 1.9557608 -1.2923068 4.9099693 2.3608499 -2.6697457 -1.5560564 -0.10863428 -0.3627957 2.8136845 0.30557027 2.0843196 -2.7694383 3.4333456 1.7310536 -4.0907 -1.3620052 3.948334 -0.05801823 -2.4055316 1.2141943 1.5621856 1.1861694 -3.9347253 1.5273054 -1.4895582 0.25281093 3.7081795 -1.1529084 0.14356148 -1.9909488 -1.9617052 -1.210712 2.2201176 0.7212332 0.24202837 -0.286532 -0.190494 -4.5425754 0.6798368 1.7918682 -0.42438632 0.34585953 1.5031841 -0.6490874 2.4243367 1.6781893 -0.3180086 3.3342314 0.34461042 0.6705798 2.5808055 0.83961457 -2.4010496 0.7854126 0.18871291 -0.6675522 1.6429881 -1.6606399 -3.6621394 -0.95740175 -3.0005794 1.5466528 2.6267996 0.009446025 -0.37585762 -0.12936148 -0.32084346 3.7585275 0.06687641 -1.3540872 -0.7847804 0.5230117 -1.782228 -0.2680962 -0.24746357 -1.2922987 0.6193399 -0.53978825 -1.1068606 -0.76993 -0.69768274 -1.2691324 1.533216 -0.6575403 -2.5462136 1.6392648 1.1262879 3.3124025 2.1962097 -0.5858047 -2.3227057 0.062243164 2.2650783 -1.2564079 0.49973437 -2.4437954 -1.064839 -1.4471235 -2.4345682 1.1437384 -2.7698889 -0.56926537 -1.1903143 1.7437236 1.1462725 0.91825634 0.7179143 -0.8494203 1.6189673 4.091958 3.8468623 -2.1020901 0.79295295 2.7476776 0.93060225 0.61810076 -4.208517 -2.305342 -1.1057392 3.0560615 1.9677838 -1.095105 2.3125632 -0.4883938 2.3614447 -0.67015755 2.5746737 -0.17870146 3.1384397 -1.4052963 0.52437305 -3.0036652 0.21411252 0.32853013 0.780218 1.9375324	N-phenylacetamide is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a phenyl group. It has a role as an analgesic. It is a member of acetamides and an anilide. It derives from an acetic acid.
135398710	-1.8674548 8.156998 -2.4761672 -0.9559448 -4.8199377 -5.6856923 -1.945326 3.0446124 3.06291 2.0670733 5.260979 -7.794337 -1.3919784 7.853934 1.3133652 -1.4189193 2.2563381 -1.6948022 -14.396288 5.6774273 -5.7929783 -5.448925 -6.2210903 -3.7986698 -5.1386085 0.26179937 -0.35197517 4.6418843 -0.51911974 -5.8801455 0.26295325 -2.4354482 2.6715255 7.332038 7.6593633 3.4854615 -0.73737335 2.7732651 0.990916 -2.068427 -1.5359404 0.20231529 -0.40431395 -3.8783698 -4.197396 1.3802074 2.651277 1.2891263 -0.17971778 3.218502 4.7701244 -1.9352572 2.2158759 3.0780578 2.0117607 0.84207106 -0.31207758 -0.62422174 -3.3783443 -3.8864799 0.829871 -1.5471098 3.0175695 6.241036 -4.2801156 0.43039894 2.0344124 3.7847195 -2.8139591 1.9666103 0.56495845 3.0066273 -4.9101567 -1.5750642 -1.7316105 -0.20801422 -3.173841 7.7459364 4.469928 5.0765414 -3.558249 -6.127656 1.7938312 5.7924905 0.20421055 -2.9955716 4.0289364 1.7395749 8.123303 -5.205694 -1.915202 -4.514898 0.47696477 -0.2900496 -0.63843143 4.7140474 1.4003679 -1.0419872 -2.8484125 1.5643578 2.6743143 -2.411121 -7.4098964 -1.2098205 6.2375994 -1.9768777 1.8590366 3.958366 -1.9356093 3.4484637 -2.9007165 -0.7054727 -1.246056 -3.5809782 8.239744 -3.029691 -1.6577058 1.1683319 4.7886024 6.2724905 0.985857 0.7029501 -10.231267 -0.06787041 2.4506798 -2.7069087 7.7456336 5.0856833 -2.7857268 5.227141 3.2353 0.31502196 -9.6736765 3.7788656 12.692586 -0.12318796 2.6235619 -0.31244808 9.946118 5.9375315 -1.2116975 -1.1830455 1.545927 5.7785783 9.018057 -3.4205294 -6.321119 8.6488 -4.9030447 0.7851043 5.2026258 0.884664 -12.017739 1.3174683 -2.6296988 1.6702969 9.15875 4.4835563 3.5381076 -5.9751143 -2.2916458 -1.1086895 -8.372564 -1.8001624 2.085287 -6.937937 14.19421 3.3309257 -2.9060845 1.0258193 -0.35457307 0.93099314 5.980905 -4.3290815 1.0912701 0.5724879 5.3244815 4.343603 0.25951442 0.8375307 -2.6110702 -2.7993581 -4.2331357 -0.32606465 4.9109006 -2.3990989 -1.5714525 2.6216874 2.268929 -0.75238407 8.015577 4.4726596 -0.06540106 -1.8243349 -0.51592183 3.7923872 2.3117077 -1.9000714 0.4396721 -0.4270956 4.765765 -2.4041505 5.060367 3.8705955 3.7103622 2.1332042 0.4467584 -4.384949 3.8246975 3.0892792 3.96 4.629372 1.834858 4.262224 4.541951 4.0917163 0.30688822 4.7396874 -0.38106698 0.61157256 2.1696327 -10.287835 -0.87134856 1.0444238 -8.151122 -3.7626224 -0.35873115 -4.67476 0.44387227 -0.6199101 -0.028203413 4.0928335 -0.05519834 0.90650725 -0.21482491 -2.2611492 1.9116733 2.5136542 -0.41329068 -1.7091601 1.464062 -8.973445 -4.64051 0.33863953 1.8908314 -0.46911308 0.95341635 -0.8596696 -2.5212135 0.9582839 6.6124253 2.4320219 3.9735496 6.1762586 -0.2058849 1.278756 1.8603026 -7.0028796 -0.73247504 -0.9832987 -2.484057 -3.0859005 -5.0439734 3.8324893 -3.3992107 -0.14746946 2.3574393 -0.16215536 4.803134 -0.8096724 1.5124269 1.3312793 -2.8989646 2.248216 8.533556 1.0866445 1.8714979 -1.3139756 -0.56082416 -2.7225406 -2.714011 -1.6854535 -1.8155357 2.555774 6.577163 -4.8361397 -4.595085 2.2582808 4.416571 0.59565663 1.5363443 -4.522233 10.282822 -5.8112273 0.3389623 -7.1619115 -0.5008908 0.1255075 2.2666314 1.2961172	2-amino-5,6,7,8-tetrahydroxy-6-(1,2,3-trihydroxypropyl)-3,7-dihydropteridin-4-one is a member of the class of tetrahydropterins that is 2-amino-6-(1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydropteridin-4-one carrying four additional hydroxy substituents at positions 5, 6, 7 and 8. It is a tetrahydropterin and a member of neopterins.
138911145	2.9952564 5.468888 -2.9953055 -0.46672055 -3.2191503 -3.4679372 -6.5865283 -0.024662673 2.9485912 5.499113 2.6726015 -2.4548259 -0.9396174 11.365555 1.7708651 -1.2992208 8.87123 -2.2284946 -8.30211 4.281569 -2.5432868 -7.693547 -8.216595 0.025937162 -5.7869916 1.2087737 0.9718106 9.273555 1.3215238 -3.4751453 1.882194 -1.5984006 -0.08383131 4.5640426 8.32693 -1.3439417 1.0919721 3.0696487 -2.9328585 -1.7989587 -3.601591 2.482988 8.448532 -1.658337 -0.69600046 -7.0193186 1.6365126 -2.4111354 -0.47813404 4.4202747 6.232294 -2.97634 4.989013 0.58534855 2.7492936 4.920116 -1.6294267 3.0731103 -0.48238334 1.3633883 4.554411 -4.0320983 -3.7715144 7.5716686 -1.8781328 -0.59491885 2.472557 4.921778 1.4575918 -1.9257182 -0.9979811 1.6386143 -2.4602094 -1.3990929 4.0510473 -2.6102548 -3.1158276 7.441934 4.2821717 4.4044533 -2.941675 -0.95295143 2.5526984 5.029993 1.1567528 -4.257791 3.6535785 -4.0928674 8.425522 -3.6811593 0.58786035 0.22136666 -1.8635464 1.5776548 -3.4568326 1.1516966 1.3536725 1.7382647 -2.5006027 -2.0350814 2.4823139 -7.407724 -7.02384 0.40025702 5.4134026 3.3897893 -1.7859218 -3.33174 -1.1906258 1.1232431 -2.8770404 1.8704171 2.7841542 -1.3221402 5.911502 -4.974859 -1.4159124 -1.9781902 6.182115 5.077948 1.727698 1.4501882 -2.8788722 -2.9318824 5.549399 -8.852138 7.0602074 0.62186426 -3.4952304 6.514888 1.7442306 2.6981993 -8.156748 3.2828538 10.90658 1.9718928 3.1640644 2.3255563 5.08978 7.4964986 -2.1910741 -2.1822271 -0.07449737 4.0078983 3.0287776 -2.9730287 -3.3015862 4.095643 -6.9815807 -1.164542 -0.9544135 -1.5897366 -7.863222 3.7002456 3.61914 -2.8799908 5.468805 3.8117108 2.6750548 -4.786652 -4.8379593 1.6890323 -3.8318844 -3.8081605 -4.057916 -0.0094899 8.197751 2.8507972 -4.6526575 -3.5308738 -0.8969374 2.3573315 2.9578388 0.14248589 -2.631948 -2.1300187 0.49810266 5.360359 1.255155 4.0959926 -1.8171233 3.2034206 -5.109523 -1.5958984 2.3238592 -1.6937779 -4.111462 0.50030106 3.7626288 0.6781925 4.691747 2.4535956 1.1129472 -0.78659755 -0.17965293 0.62201107 4.8303156 -1.4207851 2.792359 3.5607426 2.0904381 -3.366701 2.7989464 7.3232775 1.4735789 0.6772677 2.3520682 -3.243478 2.9867687 3.6494455 1.9355869 0.48786145 -2.5411632 -5.322215 -0.26248723 2.5901055 0.9210617 -1.1310086 0.6178898 -1.3250161 2.5211773 -5.7792826 -2.2906017 2.762941 -2.2334855 -5.2940955 -1.3792391 -1.4472677 0.6977956 2.3396177 1.4813769 -0.17902261 6.499105 -0.6695807 1.0746628 0.7023212 2.9466016 0.7746383 -1.596035 -5.870591 -3.269933 -4.0109878 -6.2975416 0.013504259 -1.1562821 -2.1448183 1.3869994 1.1698399 -3.2239954 -5.694201 2.705716 4.4768844 -2.2749374 2.870257 1.9555148 5.0109687 4.9681554 -4.283345 -0.5490626 0.4198014 -5.8143444 1.1037861 -2.105669 -1.7342522 -6.4700694 -3.5197558 1.662282 -1.2772563 2.523651 1.5735133 -0.82750034 -1.2110631 -1.829306 5.410568 4.636106 -2.1453369 1.5423399 2.5351932 -1.0824006 -2.3610804 -9.992171 -2.2606206 -1.449325 3.7587905 1.2392641 -5.985098 -9.6329155 -1.1368421 6.199586 2.9522707 0.52366865 -1.427668 10.812326 1.6348772 -1.5843129 -9.594371 4.356158 -3.6547947 -0.653453 5.759261	3beta-hydroxyparthenolide is compound 524 in Scheme 3 from pmid:30468448. Produced by the same enzyme that produces CHEBI:144560 It derives from a parthenolide.
51351779	0.967162 4.1376762 4.8908725 -13.552783 -3.8867404 -13.668852 0.4036591 5.9551067 -4.711293 1.9447013 8.380644 -9.623714 0.3040857 -6.923341 -5.1513834 -7.584088 -6.8348775 -0.23830855 -5.3626227 3.0805767 -14.557977 -10.016756 -7.4448557 -10.961556 -3.9288402 5.630179 7.902822 4.1771803 -4.1122212 -10.152618 -1.159822 -11.030598 -0.76384926 8.526 6.439803 5.62829 -0.9017297 6.16579 0.47713488 15.434222 -4.2081056 -6.866476 -1.9123051 -0.70842123 -11.335876 1.9351858 0.52342534 3.7608197 -5.8802605 8.265142 12.807125 2.118016 3.4667807 6.8629956 8.83054 -1.8870058 7.7767525 0.32243744 -2.546515 -0.20213477 0.28102615 -4.525783 7.047561 4.9363427 -6.7669106 6.7461348 6.9628935 1.6632324 3.0331554 -0.92258036 1.3323779 7.978814 -10.1538 -1.4904944 -9.0464115 -0.55908054 -7.7307053 -2.8283157 -0.7871006 9.167458 -10.891033 -8.421188 -4.045058 5.883469 6.753436 -6.748483 0.87787366 9.928984 3.4281023 4.471883 -1.4155612 2.7269778 -2.6920877 5.2888846 -4.918476 3.816674 2.082454 -0.9024298 -6.314682 1.9477875 3.9019825 2.8289204 -6.352294 -6.456952 -3.1922953 -4.8774214 -3.850728 -2.902103 -1.4756358 8.036954 -7.9262013 -7.022276 -7.6774974 4.171851 4.853112 -2.4242358 3.6924748 3.9708092 5.860404 6.4010043 8.6031275 -2.4205892 -6.653492 -2.649308 3.6451786 -10.007055 13.898082 15.599348 -0.42357606 1.4547046 14.105641 0.10473412 -9.254144 7.7255063 5.960231 -1.1732883 -1.0096089 -2.7607725 17.26281 -3.3381934 -1.4203831 -3.8660247 4.1728926 11.477718 11.686526 -12.558942 1.2193518 6.572466 -4.979721 0.17857058 0.74255097 1.5704286 -8.877406 0.4270195 1.3441727 -1.4769453 9.576268 4.0316825 8.122576 -1.9878907 -13.3862505 3.0491502 -3.1885147 -10.830523 2.7448845 -12.367893 11.295077 4.6645656 -9.881692 4.2871675 -2.0472374 8.835732 0.5425055 0.612232 0.48705518 -6.2586465 14.268057 11.7044525 -10.55806 -19.335413 11.334885 0.15596287 -6.216722 6.346421 5.190841 1.1275039 -5.7023897 3.8298497 5.593421 10.307972 10.412525 14.141207 1.0747505 -5.678679 -7.920972 1.1249994 3.016912 5.2799973 2.590531 -1.6049728 -9.814719 -2.2967796 3.7113023 8.602761 -2.1845288 -3.8457177 8.047746 4.8268557 5.9213233 6.8481617 -0.5657501 -2.4761872 -0.73967993 -2.0027711 3.2835991 3.6082513 -11.084721 -1.8387508 5.1954846 2.063288 1.7531695 6.200297 -6.654456 3.336139 -14.097131 -0.14509371 -2.514263 2.4266665 -10.686586 8.1713295 -0.7861898 5.0124617 -11.447335 -5.0051994 7.6800184 0.24446097 8.40032 -1.576767 -0.41599062 3.9779496 7.559484 2.0616996 -2.235456 -3.859176 4.8981133 -5.8047643 -2.7981992 2.4273038 -8.314151 4.5688415 11.02693 5.0332646 -0.14525902 7.127059 -4.531372 -0.076977186 10.494601 -7.343179 5.433052 -1.279778 3.8782315 -6.798013 0.48451018 -0.27161098 2.9472764 4.014063 3.9987335 4.490457 12.277452 -5.2987056 -3.3024826 0.6881576 6.5727234 8.7524605 11.26214 -2.518648 2.7323055 1.1113122 -6.051091 -3.4802496 -7.064222 1.1930705 -4.9722676 1.5079978 10.991369 1.0032741 -0.74306244 1.3095921 5.6803923 -1.5872419 18.11224 1.4384911 7.40568 -7.586196 -3.4551153 -10.157633 -0.99542165 -0.043163806 9.542117 3.2670584	L-Ala-gamma-D-Glu-meso-Dap-D-Ala(1-) is a peptide anion that is the conjugate base of L-Ala-gamma-D-Glu-meso-Dap-D-Ala, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-Ala-gamma-D-Glu-meso-Dap-D-Ala.
12388	2.2032437 1.6237643 1.0822302 -3.4642801 2.0411837 -1.0896385 -2.0464745 2.9439912 -4.399869 2.0766501 3.926134 -5.472295 1.1591895 -1.7666278 -1.3194417 -2.4536033 -1.219796 2.7550848 -4.7400856 -1.2864944 -3.1282394 -1.7840588 1.3724959 -7.2968416 -0.72065526 3.9528406 -0.3803662 4.1103263 -3.4186707 -3.2246559 0.99284875 -2.8385677 -0.9409754 3.297154 3.378707 3.2025967 -3.2042098 7.8784657 -1.1151516 4.211403 -1.3427426 -5.6500974 -0.06578119 -1.4433905 -5.169652 -0.17983161 -1.3872547 1.4929204 0.81058407 3.5777037 3.5622797 2.2142239 3.0252786 3.4505923 1.7490243 -4.3093505 1.6346424 -1.7052294 0.31756318 -1.7580931 -1.4125468 -6.6270685 0.85555845 7.9396396 4.7920055 0.3869031 -1.2355365 -1.5573697 1.4720662 -1.0236251 -0.8327174 -2.6661801 -2.6916072 3.1894805 -0.63588774 0.5119567 0.5465815 3.5143857 0.46482176 -0.18083972 -3.3703642 -0.3486349 0.5280434 4.7575674 0.9323526 -0.06596366 2.1632385 0.8541034 6.97915 -3.5869312 2.0837154 4.5125923 2.9490542 -1.2833827 0.9064947 -0.16518536 0.8497457 0.2359532 4.3175783 4.5513926 2.7750258 2.832604 -2.3951964 0.64033854 -5.233279 4.0646195 1.8319658 1.2188498 1.4188175 5.4501886 -2.648087 3.587022 -4.41389 -1.6034034 0.44679227 -0.32201934 -0.49006203 2.6250577 3.9457917 4.9157376 6.691035 2.4000738 -3.6571102 -0.5550591 1.9137435 -7.8374324 3.4425998 5.2765365 1.6913272 3.5901585 6.804709 -4.2548075 -2.6500406 2.78996 3.433419 -1.0700152 3.2156544 2.173973 7.012767 -0.07968269 -4.2029996 0.9898826 -0.52817774 2.103097 5.754661 -7.92175 -3.1636877 5.859002 -4.081151 1.4206359 1.1430011 0.082384646 -3.760029 2.085278 -3.430985 1.5757118 2.8414693 5.724745 7.9585056 -0.29297417 -5.1117992 1.0996677 -3.7144518 -4.25246 4.766247 1.098127 2.8168774 5.536629 -2.715183 4.26333 2.8869357 6.0162773 -1.3452244 1.214946 -1.7537131 0.044332042 7.377062 2.9110959 -7.0997324 -7.77188 0.38895 1.407861 -2.2014582 0.8698597 4.565822 2.3937027 -1.1717061 0.30292434 2.9055479 5.091012 0.29480293 7.194205 -2.1515176 0.13861006 0.09828985 0.5038916 0.18127972 3.908689 3.1751304 1.326788 -3.158264 -0.79064137 1.4916842 1.9658738 0.40768325 -4.097349 0.32167178 0.0095490515 -0.50510645 0.614285 -3.3351183 -0.82935965 3.7816453 -5.385124 0.29263106 -0.45489955 -3.9569495 -1.4241526 4.085193 -2.3901086 -2.4933763 3.21356 -2.9507878 2.7181728 -10.338451 1.5221834 -2.9814322 -0.7483476 -3.8174994 3.6373284 -0.07039137 0.8043158 -2.7941456 -2.8151312 0.42943326 0.70649314 6.2023783 0.26533258 -2.210206 1.0047921 -0.8850471 -1.7432121 2.9096713 -0.7315625 1.6362545 2.213551 2.51092 -1.4322047 -2.5518682 4.014193 2.872556 -0.9351528 -0.94246656 1.010747 1.243852 -1.9370422 2.999061 -3.5175002 -4.369577 -2.9620478 1.1970327 -2.4604118 -1.4209207 -3.0791059 3.67154 0.27525103 0.14202452 -4.727705 4.7556124 -0.8018178 -2.4507997 -3.5706449 0.7328578 1.2328093 -0.5920594 5.2411485 -2.3365097 -1.7731333 5.1147027 -2.501733 -3.0946312 -1.0279356 -1.9064046 -0.9546871 4.993162 2.8566167 1.5712743 -0.938815 3.2387297 3.502064 4.872147 2.0717332 3.627795 -0.28251275 2.1747513 -4.8256435 3.009734 -0.14811432 1.6140262 3.1891792	Tridecane is a straight chain alkane containing 13 carbon atoms. It forms a component of the essential oils isolated from plants such as Abelmoschus esculentus. It has a role as a plant metabolite and a volatile oil component.
50909891	-1.9140623 9.3798485 -0.73624015 -4.5140033 0.5848413 -12.082298 -8.161109 1.8759418 -2.213496 6.5026507 6.0335536 -3.6630812 0.36826387 4.769547 5.746798 -4.001637 5.026975 -1.5634614 -17.381382 9.05289 -6.2858524 -4.1337867 -4.017913 -8.558429 -6.1259055 -1.7043841 -1.2966994 10.177177 -3.6868792 -8.877669 -1.9323127 -3.021718 1.174107 6.36374 6.298014 2.9465997 1.0747136 9.542489 0.9794836 1.9461244 -7.330942 6.228211 0.26471934 -3.3370893 -4.9978814 -8.422908 5.2466803 -2.9866087 -3.353732 9.560859 11.684556 -2.0504408 5.939237 2.2894316 6.172228 -1.6070424 -4.5457225 -1.9319566 -7.2238655 0.18606733 1.1128968 -3.4696474 -0.13810545 7.4735346 -2.2913637 4.6093187 0.45903432 -0.007762201 1.9053824 1.9235185 -2.2817023 6.3500376 -9.633782 5.8337965 -2.9229262 -3.0314105 -12.737705 8.578378 2.1940231 10.918954 -6.020334 -5.6752057 -0.6200035 3.6182463 -0.870924 -5.442599 3.187512 -0.749619 12.629009 -2.0802464 -2.8124459 -3.6969595 -0.08074587 5.325414 -0.8058237 -2.4195123 3.6347504 -3.208027 -3.2880754 -1.6305344 2.4651897 -1.6562142 -7.3343496 -3.4071984 5.1454244 2.563677 2.7584946 -10.299173 0.37645814 7.6949434 -4.8055253 -1.581769 -6.8515873 -1.3667319 10.674871 -5.1751537 2.9875908 3.544136 2.8937232 5.355374 3.6737103 -0.6495548 -7.5115027 -3.514236 10.171618 -16.637651 12.00144 7.5204077 -0.92087364 6.0239935 7.9014254 -1.0428226 -10.456945 12.004237 9.45041 3.93693 -2.5253794 -5.9153447 6.6701565 7.9071856 -5.084552 0.4924032 -0.32315522 3.761736 18.294699 -11.722015 -3.5730374 9.837083 -12.043631 3.362592 11.839793 -3.577553 -9.934717 3.9325774 -2.6951025 4.6521454 9.229586 5.5165644 10.914594 -8.79751 -11.676399 -1.0512711 -6.332273 -2.0065703 8.157798 -3.9377117 22.286827 8.7676525 -10.988267 -1.9582007 4.319221 4.3206334 7.035156 0.8639636 2.4823167 -5.9353256 11.795515 6.146598 -10.435253 -7.5613523 5.0880203 1.295868 -8.521714 -1.4143788 4.946896 1.551003 -8.973341 1.338781 0.5342575 1.2138592 10.280987 1.9620143 0.9273556 -0.9959762 -3.883646 -1.4504205 7.1043215 0.9394617 2.6082003 0.9448668 -4.2262025 -10.650025 4.5066366 11.947339 2.933362 -1.2355877 2.0391467 1.1777056 6.0434723 8.33655 -3.0702353 3.9153826 0.6069227 -4.588497 2.6673403 6.2964315 -6.0224686 3.8377378 4.2200847 -2.4691026 2.8196821 -6.9270277 -5.4894576 1.2278014 -12.391544 -0.65214455 2.0517135 0.20988849 1.8348229 0.92849445 2.3038144 11.091625 0.7554206 -3.2793899 -2.4760213 3.1351159 2.1058152 -0.26325506 -5.855865 -2.4659133 2.1747527 -3.318607 -1.4011424 -1.2387736 0.49809057 -4.766904 5.135337 -4.5626163 -6.099016 2.2836595 3.226346 6.832058 3.9756432 0.3208965 -2.444447 4.4559474 3.5151527 -11.253867 -0.15781611 -3.1809201 -4.0835533 -3.9741921 -6.590551 -3.0083818 -2.7444048 -5.2599673 -2.6798122 5.1718388 4.2499447 2.1763554 -0.41338897 -2.9676 4.8666625 8.3256235 15.101703 -3.0883367 0.9742645 2.0625558 2.416334 2.561396 -8.480037 -9.543322 -7.1646667 7.6230645 8.594307 -4.269006 4.7700815 -2.4682834 6.870036 -0.32166168 6.351802 -0.74080855 12.174242 -3.190289 5.621505 -8.724941 -0.15680015 -0.19071877 3.545457 7.2365937	N-benzyloxycarbonylaminoethyl-4-azido-3-O-benzoyl-2-O-methyl-4,6-dideoxy-alpha-D-glucopyranoside is a multi-functionalised hexoside consisiting of 2-(N-benzyloxycarbonylamino)ethyl-4,6-dideoxy-alpha-D-glucoside having methyl, benzoyl and azido groups at positions 2, 3 and 4 respectively. It is a hexoside, an azide and a monosaccharide derivative. It derives from a D-galactopyranose.
1345	-1.923313 6.163687 -3.811303 -4.3522396 -0.1217528 -6.1226482 -8.675443 3.1036558 -6.872777 2.9949088 6.7753034 -7.3316245 1.3972738 6.523692 4.0353656 -3.5605342 1.523448 0.23800653 -11.403893 4.767008 -6.5855484 -2.2952855 1.2317168 -6.8983235 -0.26013657 -0.609141 -2.3852005 7.638224 -1.0877335 -7.5113554 -1.0533797 -1.9800993 1.1302477 5.865804 1.884754 5.635728 1.4885342 3.7380123 0.8099746 0.5120547 -2.686006 1.7689714 1.4098464 -6.1547437 -2.8701646 -2.8928425 8.588665 -5.495782 -0.47410616 3.99689 7.643903 -0.30189776 5.192019 4.513597 -1.3913199 0.30844438 -2.6949716 -5.832446 -6.6605453 -0.4115239 -2.2004392 -0.8760487 1.0873003 5.831617 -4.083392 3.0635366 0.27110583 1.1508325 -2.89453 3.96582 -1.1628782 4.5397234 -4.9015956 -0.7645252 -3.065077 -0.82165706 -3.1748865 6.7229753 7.729322 9.058397 1.912571 -2.0871253 1.301092 1.2740602 -0.9383795 -1.3609884 2.5520062 -1.5168823 8.796836 -1.6418881 -2.1426091 -6.8548856 -1.9531139 1.56149 0.7235918 3.55573 -1.9867859 1.6225605 -5.583699 0.41541642 -2.9668694 -5.5831356 -4.9632154 -2.6358757 2.4750602 0.6583658 0.06082425 -3.915436 -0.082478665 1.5084436 -3.4621627 -6.130311 -8.06974 -4.455048 6.3738723 -3.3646493 4.5697083 5.1223025 -0.2605347 6.9121633 3.348321 -2.703941 -5.4678483 -0.30593723 9.236572 -7.502622 7.2308717 7.114273 1.2243466 1.4308571 9.077015 -0.88695973 -11.433614 4.2387505 7.5280714 3.7290692 -3.1745605 -5.9007916 1.9987235 4.378177 -4.539542 -0.5740035 -3.5222907 3.361104 8.7368965 -8.597771 -1.3874228 1.2298057 -7.547085 1.5777351 8.7597685 -6.501969 -14.183062 3.6841226 -0.5656827 -3.124275 4.0262804 -0.9824529 0.29485023 -9.944132 -0.9077281 -1.7200962 -6.6412034 -3.4004996 4.3692503 -3.8507843 12.388771 6.120203 -3.4672475 -2.3753872 -1.2405968 -1.0627493 7.1819525 0.88510454 3.4975305 -6.155802 5.1201777 0.66143745 -7.9724693 -2.7185655 8.83691 0.20462371 -5.315247 -0.568877 5.4340043 0.45549518 -9.267095 6.611479 -3.2587879 0.3854959 9.13083 -1.004999 -1.103318 -3.0206277 -4.1064463 -5.3795414 4.4175944 -0.91865754 -1.870413 -0.32099915 3.735218 -10.51085 2.796527 3.4012961 0.06285222 1.9735852 1.2512558 -1.5478932 7.3197536 2.7985263 -1.7871966 8.743155 4.6839175 3.468701 7.1642056 3.4913545 -2.9058952 3.4687603 -2.5921361 -2.0047727 2.1606061 -11.402389 -7.1409764 -3.5947447 -9.116263 1.4171495 7.688587 -4.1469994 1.5901093 -2.8362684 3.9485915 10.219519 1.8943685 -3.5947685 -0.30778027 1.9642663 -1.725057 -0.07667905 1.8834325 0.015409857 -0.43993527 -4.898201 -2.185646 0.9343133 -2.7315118 -2.616077 4.73424 0.8787577 -7.1832404 1.6053606 3.201974 4.8711624 5.246407 -1.6887408 -5.074788 -0.7960962 4.8181987 -2.4767818 2.1669762 -7.2766943 -0.15030503 -1.8505459 -6.7433324 5.0443397 -5.8151875 0.4189074 -2.7968335 0.97719896 2.2398221 6.30989 2.3573706 -3.9851046 2.2760046 9.257385 12.422889 -7.3438435 3.3348463 5.927142 -0.025892884 -2.6221335 -9.514339 -7.221039 -3.7027066 9.219623 3.18022 -0.7548831 6.635952 -1.8399755 4.2684608 -1.4982232 3.3592763 2.6607184 5.7885113 -5.6974397 2.0271263 -5.7725983 1.8369213 3.8564115 0.4736458 3.9148052	PK-11195 is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)isoquinoline-3-carboxylic acid with the amino group of sec-butylmethylamine It has a role as an antineoplastic agent. It is a member of isoquinolines, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.
23657845	2.4045527 5.339054 3.128971 -4.882228 0.844588 -6.9096336 0.75734967 5.9325953 -1.4457034 5.9214535 7.6024995 -2.456262 1.5060376 -2.361687 0.093922585 -6.1938934 3.105466 0.11544797 -9.962325 4.616608 -9.82324 -8.194797 -5.423402 -9.151112 -6.818189 4.1216493 6.0116415 5.3537793 -5.512252 -5.281755 -2.1975317 -2.4387004 0.8551299 9.0709915 4.6201835 6.4374084 2.9934871 7.7374673 -2.4235213 7.251511 -5.277109 -1.8475909 -2.5958822 -3.7108307 -7.262162 1.8507061 3.8082726 0.04283659 -4.139178 2.4769678 8.146748 1.9934335 4.4612093 3.783811 7.2962055 0.05172506 3.6743162 0.90818185 -1.765441 -4.851387 3.873393 -3.6340227 6.129142 4.974552 0.4021952 -0.468905 4.6323657 0.089773715 2.585265 0.48282102 -0.31498265 5.801596 -8.900873 3.221353 -0.9331433 0.018053249 -6.520681 -1.4889795 2.8504033 1.7898794 -4.4941 -5.263599 -3.02849 2.4270544 3.0362706 -2.3265755 3.8301551 5.5631433 6.1409435 -0.13963005 -1.7958287 1.2583514 1.4202884 4.2876287 -2.303481 1.8175846 6.52964 -0.078048386 2.778911 3.688038 5.365287 5.136407 -1.2718318 -1.3873096 -3.1210656 -2.097223 -2.8698733 0.44698045 3.4680731 10.053264 -7.954364 -4.156574 -5.939197 0.023141079 3.2918565 0.8071044 -1.0692978 -0.71779543 0.71712834 4.721986 6.8178306 -2.1410503 -7.5428267 -0.99637824 1.6210994 -8.656108 7.7620716 6.2486544 0.92724186 9.302562 6.8234916 -1.6499088 -6.1258016 5.721755 6.6556993 -1.0161654 1.2784939 0.48036036 12.442303 3.1134286 -3.152759 -3.0910876 2.8034792 7.51276 9.459765 -12.113212 -1.6155143 8.515651 -7.7495575 1.9652413 3.4458425 0.34702414 -5.679988 2.762434 -2.2895374 1.1867245 6.63338 7.2856526 8.767276 -3.6802676 -5.385871 0.9538335 -6.4273906 -5.1578665 4.3625746 -3.7365465 6.7696695 4.2621384 -8.808825 -0.2273479 2.0992851 7.117477 1.5750419 -1.5655466 -0.29837602 -3.75439 12.824836 7.9366403 -3.684542 -6.067878 4.080976 -2.208907 -3.3816752 2.4921489 4.16548 1.0468814 -0.61294043 0.13337822 3.0842106 2.527405 4.233493 7.7040496 1.1919578 -1.8384433 -2.3574595 2.7828004 4.373352 0.85898215 -0.7811629 -0.5552001 -6.038931 -3.537119 5.513899 6.9365106 -2.4933367 -0.2633981 1.4247301 2.5217676 4.3358803 5.163917 1.8315924 1.2606379 -0.030772513 -1.2681456 1.7977812 3.2910752 -5.33675 2.6388931 6.661949 2.231258 0.30643794 3.120923 -3.4191694 4.1502542 -7.725952 -4.07621 -2.1484907 4.618811 -1.9433633 0.7582699 -1.730434 4.633604 -5.7426786 -3.6676245 2.4076376 0.65330297 6.0343614 -2.0815096 0.5272138 -0.7145011 5.4171762 3.4159229 1.3329148 -4.2305093 5.496999 0.035497956 0.6443485 -1.423113 -1.8079926 2.8681068 7.5696464 3.7357953 2.2955594 1.4629468 -4.3247056 0.5920272 4.287882 -6.2811255 1.0053486 -0.23739418 0.8808634 -4.1884394 -1.6499691 -3.3323877 3.5618417 -1.0647026 4.6436505 2.7633011 7.30604 -5.565506 -0.22974868 2.179241 6.6911364 0.53414124 7.2783656 0.84490544 -2.6738236 -4.0618806 -0.71430653 0.9085846 -1.079629 -1.0264304 -6.1716313 -0.30163562 8.108342 -1.9865186 -0.5325832 -0.44967297 4.7644024 -0.86855835 10.624104 -1.2469716 6.579091 -1.5525771 -0.71244043 -8.7523 -0.9416993 5.9630046 6.3458047 3.8697724	Pantetheine 4'-phosphate(2-) is a phosphopantetheine anion. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a pantetheine 4'-phosphate.
54113898	-1.4211973 3.985775 -0.7587667 -7.375366 0.87372917 -8.754941 -2.3679922 4.0995336 -4.6848893 1.3500264 4.9294343 -6.871365 2.1707544 0.0492483 0.8703047 -3.5312562 -0.0025870204 -0.24211587 -8.555866 4.864013 -6.9628396 -6.29481 -2.201977 -7.873204 -0.7635075 1.6448721 3.525636 4.265397 -3.9473803 -6.1510835 -0.3913424 -3.5671647 1.6631305 4.8605084 1.2477149 4.855041 0.8188446 3.9997861 0.43401873 6.7396913 -3.50942 0.46126974 0.27762234 -2.4466586 -6.8459544 -1.5000602 3.1063392 0.36464977 -2.602405 6.038498 6.2994323 3.2061727 0.79691964 3.939414 2.5727563 -0.45258948 1.3853053 -0.8449775 -1.5637277 -2.1659818 -1.8627353 -2.4772866 4.3060503 2.9323661 -4.252172 3.6101573 3.2863803 1.685931 -1.042138 2.606429 1.3257504 4.7566943 -5.0299706 1.2509339 -3.738966 -1.6100746 -4.5006866 1.302989 2.402733 6.518632 -4.5485687 -4.8471723 -1.8872772 3.2258742 3.1854126 -3.5369062 -0.08222781 2.2794018 6.0504966 -0.75592446 -1.0424391 -2.881429 -1.51176 4.333958 0.22216088 1.4707063 1.3114399 -0.6142969 -6.814791 1.0422152 1.786593 -0.011399344 -5.091323 -3.8915613 2.5321271 -2.2399223 -2.3934944 -1.9911312 -0.43642515 3.1687274 -5.2069597 -5.036844 -5.269219 0.43988562 3.405203 -3.155027 3.908023 3.1652431 0.8960928 5.725139 1.7925222 -1.1935829 -4.842784 -0.9260027 5.3410554 -5.988498 6.921304 9.132956 -0.4867636 1.6844071 8.398794 1.8580153 -6.199255 4.2787027 6.2439203 -0.083953395 -3.3377798 -2.43087 9.48777 0.6807568 -0.81612116 -2.1260965 1.2656319 5.5676994 10.010083 -9.723211 -1.3698251 3.5568943 -6.440851 0.7718135 5.884803 -3.4228168 -7.0032606 2.6231925 -1.9642899 0.49835888 6.4647174 2.9938776 3.7583234 -5.127378 -6.3565106 -0.36616668 -2.9817867 -5.5083766 3.780374 -5.8829055 11.283687 3.57995 -4.3190556 -2.1577532 -2.524038 3.081062 4.342129 0.9213879 0.665564 -3.8055756 9.650228 5.3131304 -9.393508 -7.4430456 7.7415266 -2.1897602 -6.4532413 2.126887 5.8145514 2.8844366 -4.439267 1.4011947 1.3031895 4.1439347 8.054981 3.1756527 1.7843907 -4.385974 -4.081662 -0.1064266 3.649465 2.4251802 0.7047889 -2.600359 -3.6683352 -6.489215 1.9415319 3.8953574 -1.1449281 -1.6539286 3.5466158 1.7405664 5.825948 3.9918635 1.0134171 2.5691288 0.9109229 0.09165949 3.4455736 3.2350163 -7.0538116 1.0442657 2.432921 -1.0417029 0.84356403 -0.8758379 -6.1205106 1.2121224 -8.400581 1.4467235 0.9832809 1.7785034 -4.912959 1.6363635 0.89882994 5.8752584 -5.2258816 -3.8127372 0.6016087 1.8858321 1.5054598 0.20778197 0.09887379 0.17087147 2.506073 -0.29772487 -1.1162009 -0.28486347 1.6886175 -4.319896 0.052224472 -1.4024395 -4.6170545 2.5094683 5.882032 5.2221427 -0.06609627 2.22392 -4.7589054 -0.10918358 6.199347 -3.4375963 1.6947707 -2.6879144 0.41941923 -5.751373 -3.0643334 1.5852251 -1.8449656 -0.16417404 2.3434162 3.508547 4.416136 -1.0621033 -0.76998895 -0.07631144 1.9469442 6.662923 8.782472 -3.7427263 0.43763334 2.6243763 -1.7011098 -0.6011294 -6.3575587 -2.876178 -1.7093519 4.8861566 6.711888 -1.7676972 2.5058773 1.2898191 4.8488207 -1.7488056 8.544277 -1.8865271 6.0773644 -3.077048 -1.6497829 -6.612668 1.8565297 -0.005429402 3.6932433 3.325511	Ala-Gly-Tyr is a tripeptide composed of L-alanine, glycine, and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-tyrosine.
5376891	-1.3185039 4.3627763 -1.8213623 -2.832701 0.7280227 -7.183546 -6.865024 3.7847128 -3.171215 2.0368586 5.0658164 -5.621026 -0.19778326 7.7007427 4.8227854 -2.420793 3.712632 0.8639893 -8.346715 3.61987 -4.078244 -3.3072228 -0.59735584 -4.93649 1.949559 -1.1969277 -1.5736437 5.4511776 -2.1692193 -3.535221 -1.7933949 -0.21467847 3.2025886 1.4573796 -0.06633534 3.5129828 1.780741 1.8328179 -0.025717497 -0.72994584 -1.4699485 2.469149 1.8926631 -5.1501017 0.52791154 -2.6909306 7.217553 -3.404198 -0.35193112 3.8830957 6.122967 0.5134707 2.8337877 3.126409 -3.1667826 0.14282991 -4.2278323 -5.930247 -4.3149996 0.4132631 -1.3500017 -0.514012 -1.582233 0.52371866 -1.193964 2.4048998 -0.66115963 0.9933091 -1.716053 3.8588045 0.5794493 1.0625652 -0.54830843 1.1264114 -1.7120914 -3.0391376 -4.5652137 8.285299 5.4506607 6.90528 2.2137847 -3.6630979 1.5648942 -0.09628006 -1.317486 -0.46840024 1.6818832 -2.8016233 7.3568845 -2.9095302 -1.3533467 -7.653952 -1.0736502 0.18223232 1.2214762 0.23734254 -0.2559379 0.29998645 -5.7742367 0.25003093 -3.9148672 -5.2084584 -5.073613 -2.448217 5.2683487 1.2805878 0.76792735 -5.054757 2.3517735 -1.2528093 -2.905812 -3.241917 -3.545885 -1.4278312 6.7454953 -4.5811443 2.7099 -0.35361734 1.5894817 6.658686 2.3220801 -0.8101552 -4.6374817 -1.4118521 7.99478 -5.7128296 3.1733572 5.145087 -0.9535979 0.67912555 4.4072824 1.3181615 -5.52007 1.0407166 7.51038 3.9415631 -2.5486615 -5.672319 -0.48828155 6.030679 -2.182236 -0.9045427 -1.0906677 5.133425 9.543529 -5.051537 -0.3368854 0.1495198 -5.860756 0.57668775 9.801361 -4.7790504 -11.775984 2.2730637 -2.6056125 0.20328206 3.45477 -0.3570552 0.25312197 -8.5743685 -0.7179893 -0.31627768 -2.69421 -3.2968981 6.9340773 -1.8777884 9.627302 3.1233733 -2.1921248 -4.131591 -0.5223865 -0.37643468 6.178604 -1.6653104 2.3591278 -3.036911 3.6423666 -0.60929155 -4.9252367 1.584092 6.433091 -1.0005935 -6.8774056 -2.2975106 2.9140573 0.1501514 -5.8957896 3.210473 -2.1497538 -0.1812707 6.2701316 -3.0502572 -0.17441304 -0.7744291 -6.2064533 -2.9237945 4.4258146 -0.24727297 -2.647597 -1.4568236 0.7636175 -9.591039 1.2077084 2.9760804 0.125608 1.2324412 -0.11608684 -2.0160317 5.753676 2.0942273 -1.109462 7.005228 1.2643436 1.110978 4.767199 1.4434539 -1.8259863 3.0753446 -2.0204017 -4.017718 1.5863881 -8.448899 -5.5842266 -4.406109 -5.5762243 0.456663 7.9957685 -2.7931752 1.7593542 -4.229484 2.0606377 8.457386 3.7900996 -1.7897978 -4.229905 -1.1347451 -3.2727146 1.1099472 1.4019989 -2.2858617 0.16672659 -5.9636173 -5.338048 0.73514074 -0.010087663 -2.9866464 3.6356776 -0.28501904 -4.625729 1.8982241 1.5617224 5.5304236 3.4602575 -1.4367111 -3.7135203 -0.09555904 3.5442255 -4.0592713 0.9398382 -7.179289 -1.4536219 -3.5419626 -5.4779067 5.3962398 -7.207803 -1.2538569 -2.7638767 0.6102717 -0.26764384 5.4895306 2.9715862 -1.9336058 0.43299317 8.381578 10.031154 -2.684857 3.4255972 5.0084915 0.38740766 -0.6822362 -7.1699567 -7.193459 -4.135562 7.4338264 3.158131 -3.5589767 3.861913 -0.39895773 6.37145 1.2078029 0.64609295 1.8089633 6.372407 -1.8518981 2.3522384 -4.172674 2.2308826 -0.7137704 0.28672236 4.6600356	7-hydroxyisoflavone is the simplest member of the class of 7-hydroxyisoflavones that is isoflavone with a hydroxy substituent at position 7. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a metabolite. It is a conjugate acid of a 7-hydroxyisoflavone(1-).
56928002	3.770642 7.0626135 1.7225289 -6.1728973 -2.6736453 -5.654978 -5.812657 1.6492645 -9.091159 6.9605327 11.409444 -6.48662 3.710117 0.940468 0.7273736 -4.027746 3.8997235 4.895145 -9.923526 2.3418365 -2.2270584 -2.2362168 0.008737847 -9.354916 -4.9442344 5.127189 2.7108834 11.011688 -4.602686 -6.206728 -0.7060527 -6.857072 -4.215661 4.8293285 12.675543 6.892176 -0.039937243 9.045228 -0.82903683 6.444743 1.3408117 -9.116453 -1.821539 -1.3933135 -8.34829 3.3931653 -0.6038399 1.8337433 -3.1367898 4.708954 8.236344 5.348705 7.4355636 6.2910137 2.6851873 -5.082831 -0.24051273 0.8907452 -0.24140878 -4.1942725 0.7938371 -9.760509 -0.26853073 11.7091055 3.175283 0.9762864 2.8749514 -0.9883489 4.5175714 -8.90088 4.1827216 -0.6134228 -4.818426 0.9952216 -2.4583938 3.4410272 -2.915273 7.56149 4.284626 2.637999 -4.3360763 0.1349152 2.5478563 9.494274 2.4411356 -1.7589295 -0.9402829 0.9392055 9.741649 -6.9387364 1.481095 3.3396878 6.7379117 -2.909683 -2.413712 0.03054306 -1.0289577 1.1321652 1.0418622 3.263096 4.2457 0.91332257 -5.8435297 -2.5816944 -7.2903433 5.0596776 -1.4211531 1.1887095 4.2031536 6.7924595 -4.892177 0.21442658 -11.351819 -4.284092 -0.5841894 2.0337696 -6.528199 7.1278977 6.45994 8.725491 13.619151 0.29321975 2.7673516 0.7555182 7.862902 -16.639828 8.382164 13.210002 -5.3525715 8.987612 10.369982 -7.3809395 -4.865059 2.4507327 7.5738235 -4.568065 2.9567566 -0.37986982 11.895951 3.1535785 -3.4283123 -0.26831853 2.26572 5.274293 8.366956 -14.741515 -2.6510768 8.592722 -6.893402 -0.43273702 -1.6191536 -1.8365397 -10.872548 1.8794254 -1.6293957 1.0671045 1.1274282 7.953257 13.019654 -2.932489 -11.083963 5.7649884 -0.9896411 -5.7963557 8.838241 -0.09695845 2.6431255 9.167602 -4.0749903 5.7131996 -0.101602405 7.117713 -0.46356156 3.2636688 -0.55346394 1.8530021 10.967234 3.6929464 -6.2494836 -6.9325037 1.438575 2.6341944 -4.839641 0.57783914 7.234205 1.8413955 -4.5036583 -0.6108823 4.653767 7.4691086 2.1485069 11.313242 -0.032106683 -1.3957207 1.7638817 5.365033 6.3367314 4.2016277 4.8359585 2.0168715 -0.7390646 1.6895429 2.9075608 0.9688759 3.4899888 -5.2872224 0.9366543 -4.1436734 3.3929806 -1.2732809 -3.3462698 2.4445627 6.094073 -8.688497 3.7697387 -4.0687327 0.23039994 -7.51443 5.5295033 -4.315467 -3.5169141 8.828743 -5.550659 4.1954107 -16.62876 4.3564367 -6.958387 -0.7195405 -5.1110697 5.112874 4.4004183 1.8306427 -1.1715095 -5.714843 4.460872 -0.21286377 10.495733 -3.4253354 -7.248716 -5.627151 -1.8434732 -0.7725717 1.9059156 -2.8224602 1.6182761 4.2124357 -2.6078632 0.80197215 -4.6676407 11.287141 9.158304 1.9750797 -1.3058599 2.6994364 3.1896496 -5.222155 9.992111 -2.716477 -7.844908 -5.0501256 5.170568 -4.8197136 -2.9128122 -3.6827729 2.567397 2.9930506 6.07196 -3.7904527 9.000671 -2.8426778 -4.1910806 -1.9575975 0.29373723 2.7046487 -0.57409 11.618882 0.27621722 1.3795456 6.571845 -4.8256187 -7.324972 6.151423 -3.3313348 1.6371331 8.007115 7.1303854 1.2505678 -4.770109 6.5388865 6.420734 5.8079023 2.3702831 5.395389 -2.286402 3.1239662 -2.8217535 2.0916548 1.4985001 1.1386359 2.2965915	18-HETE(1-) is a hydroxy fatty acid anion that is the conjugate base of 18-hydroxyarachidonic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 18-HETE.
30976	-0.6971031 5.42373 -2.1032753 -0.9746349 2.274692 -3.8515294 -5.4237766 3.0463905 0.96490926 2.4526107 2.3437214 -5.648464 0.9252504 5.44715 1.8872606 -0.9431076 0.20532031 0.37747794 -8.829974 1.6759378 -2.8778756 -1.0937722 -3.3318706 -1.7762494 -3.1188226 0.010255083 -2.2917361 2.3800735 -0.2246241 -2.4561715 1.5521828 1.5979104 2.0631237 3.54223 4.2803106 1.5483695 0.03877764 1.3696942 3.3833497 -3.0654893 0.18543646 0.5496429 -2.9863758 -1.64612 -3.2032137 -0.8574114 2.345644 -0.30802566 1.6432927 1.6362578 1.8699377 -0.79151195 1.6521876 2.345466 0.10140196 -1.6913022 0.25482324 -3.363564 -3.4751406 -3.4470575 -1.7194413 -0.030461997 2.2585337 0.9034685 -3.0541906 -0.98890185 -0.9749428 2.193571 -1.9777439 3.1649103 0.22856767 0.34833187 -4.9255443 -2.4574585 -1.395843 1.9705575 -2.8402424 2.8840077 3.2966223 4.3484883 0.35091016 -1.5960215 1.7157346 3.1710384 -1.9779359 1.3670413 2.3241463 0.37321997 1.6236888 -3.1987495 -3.083093 -2.8299496 -0.15069379 -1.3253682 -0.63015157 0.81113315 -0.38656393 -1.0559142 -1.4459709 -0.63147765 -0.4469326 -1.6186626 -3.3188071 -0.08427368 2.564288 -1.2250443 3.8037653 0.028689064 0.14358422 1.5523378 -2.3560479 -2.1432333 -2.5435266 -2.988878 6.6777205 -2.6275992 3.4406846 1.6102585 4.48751 3.97702 3.2504277 -1.6583182 -6.716522 0.2645829 4.684142 -1.1207659 8.051305 1.770753 -0.8018859 3.4322808 3.5084176 0.969888 -5.3342233 2.468528 7.532374 0.9687172 -0.054729003 -1.8626456 4.809905 5.380676 0.1462237 -3.2597728 0.30162454 5.174279 3.5130348 -1.3017874 -2.0957232 3.9907792 -7.6174026 0.75670093 4.46343 1.2312597 -8.942603 -0.688629 -1.7953894 -0.7952341 5.21122 1.3803914 1.6352923 -5.175828 1.1074022 -0.7491145 -4.78992 -2.4133604 2.6781492 -5.572409 5.774807 2.0514512 1.5446534 -0.9501903 -1.6146941 -3.047869 4.866615 -2.9280255 3.047172 -0.75210816 0.04716398 -1.0872602 2.4521132 0.62933886 1.5111177 -2.7705357 1.8655977 -3.142913 6.2780037 -1.8146933 -1.5402906 1.1552672 0.92012334 -1.5830705 8.404534 -0.2265245 -2.0070467 -1.1630777 -3.1959488 0.13904345 -2.1387732 -3.5629609 -0.3764881 -2.9799693 3.8736887 -4.487588 2.800447 1.5498656 0.06837321 2.664106 1.0204833 -2.6641552 6.0421405 2.0802574 -0.70227194 6.445687 3.415422 5.9459248 3.3035939 4.5001907 1.7835759 5.1324267 -2.4583344 -1.1639732 1.0492425 -11.232031 -2.7722373 0.05179981 -5.123843 -1.8584884 2.525026 -6.360236 2.1198685 -3.169282 -2.4023743 3.9228299 -0.3405631 -2.0004785 -0.10432544 1.9297909 2.5959976 -0.81076366 3.903133 0.1510826 1.9174138 -4.867129 -2.5779145 0.20815139 0.53429407 -1.1836004 1.6478779 0.18544874 1.2733344 0.69643885 2.628978 1.2514824 2.2003894 1.728529 -1.3484943 2.596363 1.6559123 -6.7649007 1.113776 -3.3994734 -1.7409493 -1.6070266 -3.7207716 3.8117063 -2.4625194 0.74320614 -0.45047998 2.635641 0.33248994 2.3811011 -0.24132107 2.9302404 1.3889687 2.05388 6.2615776 -3.9435415 4.813074 -0.69772524 -1.1829575 -1.3713878 0.61480004 -3.093219 -0.048709705 2.042618 0.8232158 -3.7973793 0.98094046 -0.022136752 -0.23115928 -5.038924 1.5225592 -0.87156093 1.8431919 -2.1733644 -0.6510392 -2.6067166 0.3020192 2.008709 -1.8327966 -1.118298	9H-purine-2,6-diamine is a member of the class of 2,6-diaminopurines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by amino groups. It has a role as an antineoplastic agent. It is a primary amino compound and a member of 2,6-diaminopurines. It derives from an adenine.
73170	5.684469 3.4678912 -1.468224 -2.354983 -5.4773555 -3.0199258 -6.4664745 -2.9266293 4.3204975 10.426767 10.340109 -8.490818 -4.783491 17.430807 5.4962463 1.6565201 17.246735 -4.179384 -10.75434 5.6765504 -5.2791066 -16.010681 -10.04993 2.4062 -10.731505 4.8138514 -1.9480628 18.068222 0.015920356 -9.705458 3.6370509 3.4347382 -3.2417772 6.7493596 14.626539 -1.8697662 -1.846557 6.6802607 -8.604202 -1.0120373 -8.531407 6.4011884 19.287851 -5.1675234 -2.545284 -4.2417355 1.4047277 -1.380887 -1.6797388 6.2789307 7.191921 -9.057217 6.545736 -1.6592426 3.213005 12.540544 -1.285565 11.579376 -1.8691697 0.069989786 9.761165 -8.707946 -4.0408697 17.67541 -5.7086105 -5.522203 2.7636597 5.740776 2.7045653 -6.200973 -9.1657505 1.171129 -10.992196 -2.4040039 6.911733 -6.1805167 0.45252833 13.451125 4.3761425 6.011363 -4.8049235 -0.9447229 -0.31752786 9.845526 3.6178353 -6.9117627 5.1584516 -8.62409 14.260646 -4.057041 4.540021 -2.0949621 -4.9891553 3.2201958 -1.0775236 7.4516444 -1.3182105 6.339534 -6.9986787 -4.417071 2.6473038 -14.30677 -6.928979 3.2647045 7.6796317 8.403306 -8.421489 -13.1214285 -5.3962183 11.00404 -10.83027 7.3176146 3.6966834 -2.1276534 9.774302 -8.6712675 1.1523144 -2.5601575 7.332059 10.678502 3.799332 6.318536 -3.7837114 -2.0920508 12.793132 -15.632058 12.7820425 2.1004384 -5.5205693 10.5442505 1.3709123 2.1839943 -13.030209 3.221638 12.040546 6.7053533 4.194267 3.385133 12.378489 10.065463 -8.341288 0.7019249 1.5802432 5.008472 0.59650916 -8.326377 -8.961079 6.2454343 -6.664818 -0.61828405 -7.440743 -3.4094896 -8.875938 5.052068 7.064434 -2.9797196 5.778337 5.9868536 10.638479 -6.7777324 -5.184657 3.4391842 -6.812104 -3.7887707 -15.396321 2.1186945 11.008911 3.1079595 -7.7043905 -5.0703907 3.8499873 9.019708 -0.8117167 2.7149084 -4.799786 -4.9776974 -4.007665 8.562948 -2.588577 2.9518433 -7.323371 6.3434577 -9.291134 -1.4701577 7.230525 -1.7587997 -8.12433 2.741101 2.569748 1.6956145 10.344303 5.601113 5.2652054 -8.359213 7.7570567 -0.068043545 8.3112135 -2.8435202 2.3832717 4.9327803 5.07592 3.7014737 6.966062 11.834301 4.8080125 5.998827 6.921419 -1.064964 3.304271 6.4927506 1.1985472 -1.8197768 -8.817317 -9.419685 2.5731938 2.8217835 1.755003 -2.254248 0.13503668 2.5498068 7.48893 -7.431743 -5.963062 -1.8773474 1.9115638 -12.914283 -4.803134 2.8366024 2.5374773 8.766138 -1.928127 0.6461495 6.052786 -5.921726 2.1998935 3.9868526 4.4892845 -0.48844647 -3.8750796 -13.560278 -7.5643735 0.9600606 -7.1578255 3.2310524 -8.382046 -2.2382905 -0.9723235 8.45002 -4.4375587 -9.575476 1.5562977 2.3520436 -3.6911316 2.9355302 1.2357647 12.220203 6.9670997 -5.4002466 3.1363077 0.39541924 -12.592367 4.046822 -9.618681 -0.78588974 -6.2403545 -6.1298184 3.5986753 -1.5124537 6.5993643 -3.7282257 0.77789235 -3.276771 -4.8406377 11.915581 8.086214 -2.4311633 -3.6667428 2.624465 -3.4615028 -7.294466 -14.750918 -3.9914544 0.18335785 2.151466 -1.9506644 -7.9669976 -15.785789 0.11143954 12.578713 6.0802355 4.8376083 -2.9173956 17.101576 5.2161274 -7.1614165 -16.80315 0.93345726 -4.753804 1.2172354 8.4868555	Alpha-amyrin is a pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3beta position is substituted by a hydroxy group. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an ursane.
88454	1.7569228 2.2285645 0.8299393 -2.7165241 0.31255066 -1.2126163 -1.6075758 1.8054541 -2.7229407 1.8925103 2.9435627 -3.1703596 0.8046987 -1.3279755 -1.0961902 -1.8494682 0.61014736 1.5843194 -3.742599 0.056621723 -1.7299801 -1.605505 0.85775036 -4.0413666 -1.1129732 0.93275446 -0.02865965 3.3604426 -2.3021715 -3.150904 0.57336974 -2.508064 -1.5732718 2.563133 2.9035203 2.0861585 -1.3579019 5.4639335 -0.3477361 2.7770073 -1.4008102 -1.3956889 0.05781194 -1.9155885 -3.2345808 -0.25045702 -0.64473593 1.228359 0.2111624 3.2325966 3.3708396 0.9996296 1.6506318 2.126392 1.1899785 -2.0498953 1.2106245 -1.4940021 -0.51223487 -1.1779484 -0.6820591 -4.1609106 0.69127524 5.3248944 1.9528196 1.2231283 0.19123922 -1.4403684 1.8461891 0.3913735 -0.49956307 -0.8690883 -2.7862346 1.9321413 -0.8286055 0.2484426 -1.4422984 3.0349965 0.32312024 0.5110235 -2.4852428 -0.55180794 -0.30501443 2.8519588 1.2485775 -0.35154346 1.0919517 1.4001303 5.642259 -2.2423382 1.0550694 2.7054527 1.2439454 0.45642853 0.2196494 0.2847916 1.68619 -0.5463764 3.0226743 1.5466623 1.7718573 0.82452095 -1.6098778 -0.33449334 -4.217694 1.7159411 0.9056612 -0.9337968 -0.14944835 4.6797547 -2.004977 0.97128725 -3.9051456 -0.6552805 0.52118784 0.5205656 -0.07861002 2.4381337 1.8478551 2.8685815 3.9218006 0.68165416 -2.0331273 -0.7447229 1.4283003 -5.848181 3.693519 4.06333 1.4856778 3.4897351 5.028982 -2.1575575 -3.0107303 3.6673594 2.999289 0.8361253 1.4444097 1.9759609 5.71154 1.3761351 -2.7602952 0.72893727 -1.842221 1.0118212 4.227436 -6.2839227 -1.8309208 3.9274359 -2.4822388 1.554461 0.5092196 0.6745546 -2.78429 0.8793631 -1.7633673 1.1057277 2.9345667 4.000363 6.0714884 -1.2110415 -5.104873 0.21607271 -2.933565 -3.0017974 2.57092 -0.2832166 3.76138 3.884651 -3.901274 3.0282779 3.189306 4.848602 -0.022924896 1.503958 -1.2118622 -0.26588702 5.6326256 3.451727 -4.216183 -4.8398724 0.6022766 0.71185285 -2.4349334 0.99542934 2.5922394 1.2998173 -1.3275385 1.2346048 0.9508074 2.5778103 0.7434395 4.908046 -0.09856902 0.30172458 0.49714932 -0.7596152 1.8346267 2.861181 1.3638462 1.2941387 -2.9955769 -0.80008453 0.65258825 2.5067434 -0.02332003 -1.7277768 0.5598078 0.7257087 -0.2878561 2.0876577 -2.4640372 -1.1749834 2.4622035 -3.6562881 0.8116512 0.72298014 -2.7306097 -1.6007125 2.7780833 -0.2344401 -1.293919 2.7377417 -3.0667624 2.32134 -6.9819827 1.2379885 -1.8046497 0.8290562 -2.2604465 1.2971492 1.4054418 1.0961009 -1.7974955 -2.938695 0.541924 1.5894645 4.7123666 -0.33798578 -2.6137483 -0.46160275 0.42089662 0.2540914 1.8670788 -0.38324735 1.0542645 0.00996808 1.7469451 -0.28371346 -1.8692915 1.8737147 2.4048367 -0.051478654 -0.35690162 -0.5914011 0.7415352 -1.3613807 1.9829028 -2.0189984 -1.7251375 -1.9665855 1.1480734 -1.9257491 -1.1004717 -2.7037683 2.9860601 0.29187226 -0.4417321 -1.9663779 2.4245107 -0.9543159 -1.2491701 -2.1687517 1.6595248 1.2082415 1.1467068 3.1055841 -1.9186862 -2.1571465 2.9285946 -0.8219743 -2.1930964 -0.26626274 -1.2062358 -0.19010594 3.3283734 1.6665652 1.9236004 -1.9603673 2.1150727 1.8161974 3.77755 1.2582467 3.4842987 -0.85533124 2.0409727 -3.976102 1.1866751 -0.24994443 1.0901154 2.8789322	Hexyl propanoate is a propanoate ester of hexan-1-ol. It has a role as a metabolite. It is a propanoate ester and a fatty acid ester. It derives from a hexan-1-ol.
11422985	-2.2690794 15.406519 9.951448 0.63729274 2.648851 -38.82675 2.4673278 -0.75074565 24.831703 7.0317883 -1.0982506 -9.987583 -18.57578 16.673006 11.541768 -7.0581436 9.773836 -14.536927 -48.590775 23.662117 -10.590527 -26.436558 -21.792505 -9.939856 -20.742535 4.2772584 2.09932 12.683186 2.4049158 -10.845289 4.402996 -2.3749192 5.9168315 17.136896 34.65604 -1.494523 -9.756427 20.801067 3.32391 -2.256003 -22.680687 8.480509 -4.270887 2.485828 -4.1125755 -0.94273925 -1.5416535 11.263889 -0.29022878 40.151035 13.170736 -7.227903 18.373442 1.6636528 28.875961 1.1016262 -7.6511908 15.994674 -8.533144 -3.6601295 5.8509164 -14.7344265 -1.3452873 12.749072 -9.133754 -3.223343 6.7143188 7.5772014 -0.20731339 -15.635835 0.25749394 9.022102 -15.91073 11.364355 2.0951624 -11.661821 -32.084164 24.590687 -5.147287 5.7439423 -16.092186 -12.750605 -8.498683 4.0621576 9.840609 -2.9354577 17.92361 5.4748178 15.055309 -8.826441 -2.222296 -0.5103432 0.27780244 3.6536188 -2.331636 -11.850282 16.232323 6.080344 1.745582 -6.8955994 17.637156 -1.1997366 -25.763287 -0.49607125 17.079157 11.049844 1.6201433 0.43209517 3.5464423 8.900843 -12.015096 12.562369 8.650529 -5.182258 29.589762 -17.073826 -10.3105 7.020351 21.40783 13.765645 20.348362 7.191802 -24.264769 -6.416487 11.859073 -41.776688 30.357794 13.632924 -23.702065 15.214922 -0.46197814 5.1716766 -21.15475 31.247452 42.106476 10.948937 12.734071 -3.9353838 25.821304 26.73027 -17.63159 0.5436826 6.927811 6.963368 44.090115 -13.868174 -15.386933 31.872595 -24.771017 5.8580413 19.372627 8.29308 -17.499048 6.030629 -2.7720273 15.869852 33.59657 20.793602 37.688004 -7.7561054 -34.929253 1.9624858 -15.857016 -1.0564368 13.0531025 -4.782216 56.574986 14.733606 -18.9099 0.5620322 16.327694 21.065973 15.578807 -7.2546687 -6.6533213 2.1954653 24.764734 21.91851 -4.712496 -2.894292 -21.41398 6.258561 -18.950201 -0.9036381 4.071184 -7.251978 6.9334664 -16.784842 6.0509033 -3.0561976 11.299425 10.010886 3.376835 14.052837 2.130912 15.004017 1.8885083 0.15664566 4.222167 5.071115 1.5911307 -2.3842094 11.137748 26.93807 12.418368 -3.1805716 -7.654794 0.7889148 -2.9209778 16.936235 3.4894476 -6.707869 -17.291725 -10.437915 -11.966576 16.311438 -3.2257133 1.3894514 9.8668995 -13.584439 -5.5998645 -4.4342623 0.9224172 17.848358 -7.8919864 -19.348293 -20.048288 4.054005 11.020144 8.206363 1.0668981 5.7065454 7.9282928 2.3441572 -4.578104 2.6683364 24.528276 -1.1193045 -28.182201 -12.515579 -6.984469 -5.026472 -0.6931485 -3.7790458 17.18363 5.416288 3.1142247 -15.439238 -3.8363056 -3.7345028 5.094691 6.4439173 -11.679122 9.014508 14.233811 18.330715 -1.2047637 -30.35683 -14.710622 6.459908 -15.88151 -11.988995 5.6931763 -2.0427017 5.053153 -10.908192 13.708354 9.028204 16.686022 -2.7543554 1.8736002 1.8864129 2.0391417 -0.5140116 31.24335 28.410006 -1.0652958 -13.748353 14.220281 12.485394 3.118251 -7.7971025 1.186846 0.74222785 19.18657 -17.253963 -11.538353 -9.250531 24.17967 5.9893775 7.0213704 -9.444214 34.276962 -2.3001394 11.299756 -25.644997 -5.658683 -7.718166 14.12202 8.924762	Beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe is a hexasaccharide derivative that is a hexaarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has a role as an epitope. It is a hexasaccharide derivative and a methyl glycoside.
70679054	1.7111753 5.2464333 2.72144 -6.282955 0.0399518 -5.54748 -3.9070072 3.1755228 -5.4842224 3.3465302 6.980282 -6.6432343 0.3333262 -0.6964618 -0.58284783 -2.0976207 -1.2739186 3.8472388 -9.382148 0.66029227 -5.2611713 -3.4515307 -1.0514195 -9.137085 -2.6051095 5.950726 1.4352658 6.7408752 -3.716918 -4.2331457 1.9435855 -5.2887573 -2.0826075 4.3376217 7.6396832 4.858877 -3.3064795 8.737944 -1.9991928 4.1281195 -1.4463773 -8.442874 -1.1267549 -1.459884 -6.736414 1.1254741 -1.33333 3.1920218 -1.3943217 6.210555 6.165719 2.9471796 5.026257 3.3998313 2.7574654 -5.174996 1.7391411 0.48231006 -0.13229746 -3.591929 -1.1625193 -8.480691 1.8134257 9.578547 3.5987206 0.30882198 0.8102321 -1.1653733 1.972259 -3.1137395 0.3186922 -0.26440796 -3.2993116 3.0041273 -2.1788747 1.587877 -2.0767496 5.2225637 1.0071541 2.0635715 -5.32923 -0.6238329 1.4888465 6.3521194 1.7566938 -1.5647224 3.3044343 1.9560324 9.415083 -3.3801935 2.4216552 2.8742654 3.6700463 -2.0505006 0.009944774 1.0437754 -0.2898235 1.3699148 2.17988 4.377032 4.7543607 3.1516333 -4.2578998 -1.6302553 -4.5916204 3.061539 0.046343252 3.3799698 2.5825274 5.282889 -4.225931 1.5012373 -6.475582 -2.1333923 2.286583 -1.1074059 -3.9515154 3.958435 5.7251472 7.2293596 9.473791 3.3418653 -4.8089075 0.52201986 3.6508133 -11.454799 6.029249 9.45614 -1.0899183 3.931775 8.118285 -3.8618217 -3.390158 2.5237153 5.823074 -2.7663553 2.9353344 0.99716634 10.769643 -0.25153005 -4.8778577 0.92780864 2.4359689 5.0156264 8.770353 -11.48657 -3.0714111 8.167612 -6.1457253 0.9051832 1.5893893 0.13647492 -7.2867413 2.4936752 -2.5495281 2.2390075 3.7406712 8.219488 10.626248 -0.8378225 -6.8730125 2.874503 -2.989023 -5.926372 6.0902095 0.9204036 4.9910054 5.5209603 -3.2329109 6.2084665 1.8723321 8.494467 -1.0607345 -0.7981231 -2.6461632 0.30622783 11.294504 4.562242 -8.245766 -10.251844 -0.068404645 1.615947 -5.0186715 1.0697867 5.568006 2.757946 -1.3151542 -0.49684924 5.017845 6.758266 2.3455906 10.605774 -2.2407472 -1.2979739 -0.017739564 2.754926 1.3915207 4.2095923 4.549544 1.4681034 -2.305631 0.5739078 2.669433 1.8447319 3.0686035 -4.7164674 -0.31810632 -1.5667986 1.1781275 -0.023441434 -1.8992145 -0.37523288 3.450384 -6.235014 -0.6573303 -0.19846815 -3.6030703 -1.4535843 6.414841 -3.745345 -2.3669949 4.867719 -2.1001587 3.985297 -12.943123 1.6023474 -5.487946 0.006602727 -4.93256 6.9770565 0.32382262 1.9485414 -2.6306903 -2.76967 2.650839 -2.1911297 7.333574 -0.058822583 -4.8954606 -0.9443796 -1.2033733 -2.672369 2.8703437 -2.9901795 4.0614457 3.597018 -1.3992181 -1.7780485 -4.3650317 7.1089134 5.081289 0.42767912 -0.19748878 3.2572517 2.6624477 -3.9396765 5.011962 -5.5474014 -4.894737 -1.8583463 1.9030569 -3.766949 -0.5822542 -3.4552126 4.4347987 1.0812274 3.705773 -3.8358314 7.2915196 -2.4706666 -3.075049 -2.920358 -1.5575361 0.7853714 2.5749698 9.445079 -1.7329116 -1.9135599 5.2563043 -3.1607032 -3.6505475 0.99786085 -2.6805735 0.077215314 8.417733 3.2181368 -0.8759065 -0.31133276 6.215492 5.3016553 5.6991096 2.047218 5.3183274 -2.879104 1.994313 -5.8075285 1.8943185 0.024600223 3.1700912 2.8144941	Hexadecasphing-4-enine(1+) is a cationic sphingoid that is the conjugate acid of hexadecasphing-4-enine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a hexadecasphing-4-enine.
55297595	-1.7683939 2.1780868 -1.2877134 -1.1094987 1.5846827 -2.2347639 -3.6476612 2.6031182 -1.421657 0.5412452 2.170525 -3.4160519 2.0368946 6.149664 2.7654204 -2.0621095 1.0603054 1.0982261 -5.4758487 2.223613 -2.6956334 -1.5807635 -0.9738363 -3.331229 -0.02963014 -0.11174062 -1.1381067 3.5008633 -2.3183444 -2.3142834 -0.43888277 -0.70379823 2.4849043 0.8337836 0.41549608 3.171416 1.6175809 1.4585928 0.37262636 -0.028876884 -0.28807718 0.054996364 0.50136364 -2.7228522 -1.1846519 -1.7104809 4.5892534 -1.4094057 0.13040693 3.1043277 3.2537503 -0.2986586 2.5528505 2.3976817 -0.4588094 -2.0008104 -1.6647834 -3.7238789 -2.7706766 0.45467055 -1.8529689 -1.483175 -0.2724489 1.036979 -0.7828882 1.4576763 -1.984173 0.8085096 -0.37233105 0.406018 0.25558075 1.0257009 -1.0641541 -0.4584329 -1.7057067 0.050130792 -3.3269258 3.3342254 3.2207303 4.661362 1.3212962 -1.0445515 2.3074107 0.70269626 -1.138801 0.17991194 2.2909133 -1.0557218 3.5065262 -1.8498772 -1.8809718 -1.8162615 0.26676595 -0.60158193 0.6308783 0.39983517 -0.21307738 0.63910687 -3.1728234 -0.07184526 -2.0068011 -2.5903294 -3.3747735 -1.9330204 3.3571875 0.50486743 2.5289323 -2.659916 1.2862376 0.83547497 -1.3810884 -2.1766174 -3.0534184 -1.4954866 3.6267061 -2.3807805 3.1736958 -0.13046704 1.1553956 4.121047 2.1579514 -0.065388754 -3.728525 -1.2463682 4.5335054 -5.07088 3.3889735 2.5272994 0.6160124 1.9040821 4.1737633 0.3767572 -3.8634233 2.227928 4.5462947 1.6091564 -1.0217593 -3.698946 2.1490874 5.0635276 -1.6831762 -0.81990606 0.3619675 3.1703994 6.282295 -3.375803 0.00407096 1.3005008 -4.9658093 0.8722688 4.4669905 -1.5128999 -7.7506156 0.34432852 -1.5081146 -1.1136141 3.0012872 0.74864423 1.3779169 -4.910862 -0.84574574 0.80616486 -2.3029885 -2.5203655 5.16792 -2.0737312 5.207838 2.690863 -0.9183487 -1.219068 -0.32193807 0.38134274 3.3217695 -1.045148 1.5510037 -1.5047579 2.5495284 0.035640866 -2.507568 -0.38890445 4.7405643 -1.2806375 -2.5875428 -1.6302161 2.8884547 -0.9752214 -4.1256285 2.1716228 -0.33089453 -0.24858214 5.1223097 -0.4191913 -1.3214822 -0.79204476 -2.9188967 -0.9993335 0.61368346 -0.4908972 -0.5834193 -1.2804701 -0.104552075 -5.9844046 1.0036088 1.4578294 -0.68063337 1.0756633 0.5435321 -1.2804332 3.4581332 2.1231132 -1.2341774 4.393551 1.8441552 0.13087818 2.6837323 1.2560017 -1.3348823 3.516013 -1.2159591 -2.5376432 0.9390016 -5.6025696 -3.8588912 -1.9515064 -4.3919215 0.06936833 4.2165236 -2.5314896 1.7255071 -2.941864 0.43687916 5.0396686 1.6992922 -1.5544199 -1.3194267 -1.0269384 -0.15807381 1.1177492 0.54377764 0.43330374 1.4230931 -3.7848346 -3.072012 -0.53684 0.8437021 -1.7621341 2.6835954 0.24991897 -2.7650874 1.6654184 0.8838883 3.5696745 2.2650437 -0.67590797 -3.1040943 0.049369767 2.3386648 -4.0743318 0.11679125 -4.5424848 -0.055601597 -1.5828738 -3.0669563 1.9929398 -4.410701 -0.28897077 -0.7354555 0.73618114 0.81452715 3.2739697 1.543992 -1.102035 0.21088344 4.941459 5.6094236 -2.9749563 3.188087 3.5329714 0.84069324 -0.22526649 -3.7621884 -4.565172 -3.5629885 4.788793 3.3314445 -2.417534 1.8938735 0.04528694 4.027788 -0.45155063 1.2799549 1.0959865 3.7394965 -1.7646444 1.4508507 -1.524279 0.81933624 0.5356786 0.42098168 1.8396772	3-(5-methylfurfuryl)pyrrole is a diarylmethane in which the two aryl groups are specified as 5-methylfuran-2-yl and pyrrol-3-yl. It has a role as a rat metabolite and a mouse metabolite. It is a member of pyrroles, a member of furans and a diarylmethane.
10891602	6.173025 3.1000526 -0.6527059 -1.2095478 -5.361856 2.2411008 -3.111466 1.6011971 -1.608393 9.709283 6.8545227 -4.824369 0.1266531 10.395093 0.97308785 -0.2378095 15.420169 -1.8869226 -6.425442 1.4316094 -3.546184 -6.1281624 -5.5726805 -2.3591113 -7.6765866 1.8194997 0.6917544 14.031314 -1.3004762 -3.358893 0.665686 1.9757514 -1.4335198 5.415138 9.259904 -1.4420791 0.33741757 3.570611 -3.5001137 0.53390235 -3.237063 -0.9097806 9.91345 -3.838463 -2.7818956 -1.9915069 1.1386155 -1.7649455 -1.4502382 2.591412 4.017355 -3.1929464 4.589137 1.2878548 1.4927901 9.582387 -0.6756416 5.8399024 -0.35096666 -0.8233818 6.335842 -5.653423 -2.287214 11.737057 0.2719827 -2.4668908 2.6066601 2.5168972 4.5674353 -3.7146697 -2.428977 1.693787 -5.990974 -0.2886777 4.206371 -1.742624 -0.56705964 8.333062 4.6521215 2.8788462 -3.7065566 0.3187488 0.40881142 7.682145 2.8817937 -2.7915082 2.6564522 -3.820626 9.936452 -3.5624573 1.826976 1.0368357 -1.5969442 2.2687464 -1.5863477 3.6380281 -0.4472731 2.337891 -2.0172143 0.8182819 3.6048064 -6.9905205 -4.019348 1.4479024 0.9909711 5.156163 -5.157544 -3.6170754 0.047664136 8.310283 -5.3195424 2.6159496 -1.5913697 -2.7058344 1.3856307 -3.953288 -1.6685015 -3.8056698 5.2613654 7.359045 1.2635592 3.2015433 -1.391799 -2.242071 4.2263613 -8.474172 5.234135 0.32918662 -1.7852852 7.6343794 1.0043554 -3.3278568 -9.022649 1.5023836 6.0785937 2.1200516 2.5959089 4.572798 8.297444 4.613019 -6.7630086 -1.6183085 2.3473792 6.6877956 1.5144081 -7.061704 -5.797762 5.486027 -6.387687 0.9785151 -6.253003 -2.3368902 -7.9243026 5.3550754 3.7708285 -2.2565167 0.8453932 6.986786 7.1676598 -3.9427168 -1.8448102 4.228502 -4.787485 -5.27231 -8.749212 2.4476342 5.050311 4.444947 -2.0566065 -2.7836623 -0.95025283 5.276189 -1.6792147 -0.19693473 -1.687176 -4.388478 0.15220207 4.93286 -1.3377153 2.5418642 0.6031939 1.7709337 -2.998889 -0.14931147 6.4651318 -1.7850618 -6.421559 0.71198714 2.176045 2.0149899 7.0086913 5.3889213 2.7125304 -5.1690965 2.6836047 3.7364607 5.4021683 -2.5169857 2.8811507 4.0862155 1.5245715 0.26387823 5.2958126 5.4958053 -1.3091536 -0.2718432 2.4641304 -2.5967355 2.1850135 2.608432 1.1746906 1.9181451 -3.030125 -6.119438 3.6642191 0.5403682 0.26740623 -4.292382 3.2585738 3.3086786 5.3822823 -1.1027972 -3.7879071 0.5082077 -5.6961317 -5.2200704 -3.6447752 0.667066 0.4215735 4.847686 -1.4144639 -0.59948075 4.531384 -4.5479574 1.4598433 2.8128304 5.630227 -1.9181933 -1.2068712 -9.584959 -2.6085079 0.41463172 -2.331125 -1.2884609 -4.989233 0.6668515 0.00067438744 3.2801592 -3.101538 -1.6846983 2.0322444 5.102941 -0.52901745 2.3418922 0.6772938 5.87836 6.007326 -5.8468432 0.16098888 -1.7196013 -6.213088 2.754121 -5.838902 -3.804582 -5.164715 -2.2440953 3.8537574 -1.7046779 5.42601 -0.8457806 -2.9411557 -1.1658064 -1.1185235 6.896113 3.1816356 -2.4966059 -2.563918 3.8905907 -1.7782905 -6.7399993 -12.211509 -3.1369767 -5.6126184 -0.9637446 -0.6181249 -5.0541487 -9.668243 -2.966227 8.465796 4.689476 3.8539915 0.15301535 10.546874 4.3936443 -3.4349952 -9.228318 2.4831624 0.9964986 0.34198695 5.920023	13-epi-manool is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as an antifungal agent and a metabolite. It is a labdane diterpenoid and a tertiary alcohol.
86289682	-11.86018 26.973993 11.144745 -2.4221349 3.5788407 -73.521416 8.362309 -3.9772635 45.329006 15.206024 -3.7166972 -16.28436 -41.930588 32.02432 21.374098 -7.264058 23.214302 -32.932224 -95.61464 42.78077 -24.697796 -59.81857 -40.876736 -15.809861 -36.516956 10.42496 4.640347 24.893734 7.8188095 -23.562136 10.487143 -6.2791495 8.596204 33.45159 69.26211 -2.6656663 -19.813368 40.70121 3.9031277 -0.88510776 -42.00993 14.477245 -9.924193 1.4763652 -10.728439 -4.3811707 -5.7344174 24.330462 -0.012358166 81.86451 25.79075 -12.937894 38.96586 0.47693926 60.748592 3.607023 -16.236382 37.848972 -15.535947 -5.3353043 13.684267 -26.499899 3.2226295 23.088152 -22.896898 -0.44185898 16.498695 17.930609 -1.3378615 -29.853981 -0.050314568 16.15287 -44.152496 19.519829 0.028477699 -26.302042 -68.40399 44.838497 -1.4454784 14.182453 -42.591187 -24.150711 -18.682484 13.488839 22.11872 -10.247396 31.685255 6.521007 30.670473 -14.796402 -8.636323 -0.13952695 -3.2376668 10.856854 -9.971309 -18.497438 29.43119 10.876194 7.54538 -14.769759 38.82851 -7.198451 -49.03238 -0.5906802 38.43162 18.755486 -4.3309627 -0.3516262 2.95481 20.390814 -30.548786 25.240019 13.812742 -6.3942018 56.306873 -37.05398 -13.320354 20.32465 39.617367 28.149069 35.462994 14.985883 -41.04299 -13.928265 24.14645 -79.782616 66.123825 28.205214 -51.123646 30.209005 -0.21593344 10.66854 -48.69452 65.714226 81.23249 19.01951 18.330666 -14.03111 55.729004 54.70317 -32.71752 -1.8115925 10.564213 13.810905 79.889885 -25.390585 -30.340994 62.884647 -51.51015 7.8698387 33.12234 17.822638 -33.473682 16.182592 -3.942631 20.945705 70.5282 36.12486 73.60101 -19.656967 -69.39497 6.7011943 -31.39024 0.41219586 22.082464 -8.250869 105.96826 31.909426 -42.675365 -1.9308646 33.776558 46.229458 26.287977 -6.2066956 -12.670724 0.57393134 43.93937 45.939297 -13.435343 -10.225031 -43.089676 8.551554 -37.9436 -1.317418 3.1442523 -16.035242 8.373153 -28.131556 13.587586 -3.2338064 23.780153 22.155241 10.36694 26.038795 6.462745 22.867502 5.154582 2.696565 9.501943 9.169079 3.9126134 -5.0197043 22.353949 54.677227 20.355505 -2.290449 -12.463411 4.699709 -3.5118358 29.560673 6.206146 -13.070086 -30.033907 -18.33435 -21.31971 32.555016 -3.6928775 1.9952972 13.035691 -21.72937 -8.91234 -5.530233 0.9959083 33.83225 -17.177193 -37.787968 -38.70069 10.740918 19.405449 17.536852 0.16802679 10.864266 11.536973 4.2042933 -10.209293 5.9973803 42.25207 -3.6355915 -53.37255 -24.840612 -12.797112 -4.1087737 -2.9377296 -8.420665 33.410618 9.990308 8.720164 -27.854855 -7.902483 -13.459956 14.038805 11.773879 -24.579601 26.279331 24.534737 32.784286 1.159699 -56.809875 -22.354467 18.49202 -30.474268 -19.430157 6.689312 -6.7795615 9.975801 -13.770037 25.96086 20.080639 38.6978 -6.5963817 3.1151109 -2.7321205 5.085532 1.7299958 57.210293 49.251007 -7.8641706 -25.734009 26.448048 24.851528 -0.21733658 -14.661326 9.091693 4.5835156 36.10029 -33.212444 -24.037474 -17.940315 47.113537 12.248732 14.889407 -23.177004 65.108635 -8.892442 14.91423 -55.97123 -10.752426 -16.861101 27.813599 12.893071	Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc,OCH2CH2NH2 is the 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2).
71301	0.736729 10.370515 -3.6656094 -3.3202507 0.9606468 -8.128173 -11.812465 3.5191276 -4.0331655 2.317879 7.033057 -8.375405 -1.5526253 11.931391 1.9127665 -1.7702591 4.2676783 -0.10090455 -12.819857 8.376566 -10.265596 -5.665237 -5.535688 -7.310747 -2.8400807 4.507453 2.372621 10.91502 -0.32756373 -2.7735987 3.9083939 -3.5250287 3.1298776 7.0334506 2.9195368 2.6680212 6.030089 4.620886 -4.8940372 -3.0793095 -8.050367 1.9217035 4.2706113 -6.259926 -1.5404423 -7.5562453 6.4693985 -5.1091375 -0.96334445 7.3254733 6.4984746 1.2818135 4.009435 2.4628353 -2.6592083 3.127683 0.5501231 -0.6578629 -2.4380054 -2.147351 0.707966 -2.1639466 -0.92530894 3.9878771 1.6389515 -1.4831753 4.332637 0.8379905 0.6472411 1.7272052 0.40706936 4.3991632 0.77911997 0.021089539 -0.15089487 -3.4887416 -2.5621905 11.324249 10.845366 7.3549204 0.37297088 -4.4271255 0.46818638 0.9783533 4.704636 -8.521351 2.6442335 -2.5001519 17.939615 -5.567316 -2.3371258 -9.27348 -2.6467886 -1.0321572 0.8837284 4.484871 -0.7543165 -0.45555884 -7.093196 3.0416794 2.8986635 -9.077004 -8.514487 -3.4172287 4.8565345 5.117198 -3.6045864 -0.98990417 -0.7695321 4.2260046 -5.858853 -2.801809 0.5665641 -1.3826377 10.106664 -7.1031566 -1.7865384 1.2322294 2.8693116 8.231368 4.2450447 0.17057249 -8.95469 -1.0960199 7.867986 -9.974816 9.116993 9.036838 -4.8092103 5.7171073 8.252258 0.4647582 -11.921751 2.0906513 13.932978 3.5544517 -0.21326119 -1.1209227 5.345965 6.0103407 -4.1467543 -0.61096907 3.1312656 8.08785 7.1697965 -12.02251 -4.0701747 4.3450875 -8.123387 2.9126627 4.4060683 -4.6637917 -11.701675 4.849305 -2.8263142 -1.3313217 10.931927 3.8875027 1.1651624 -8.294681 -3.6198115 -2.3075783 -4.58498 -6.4191084 4.2635593 -3.4223619 12.068021 0.42735595 -0.9197066 -3.0357134 -4.4381137 -0.4942945 9.110262 -4.5559077 1.4439375 -2.6210365 4.482274 3.7428708 -6.314663 1.6743453 5.904155 1.184213 -8.654101 -1.1275446 8.677771 0.58824074 -2.9720283 0.18032289 3.3117647 5.1446595 7.2516365 0.95383686 0.0049027205 -2.034211 -4.4859123 -0.48017788 5.505151 -0.39209664 0.68822145 2.2754016 6.0120406 -5.294268 3.879302 4.905498 2.6432607 1.2759203 -3.5648663 -3.9474916 3.613253 3.387978 0.82238483 5.193376 1.5409768 -2.0625525 6.190457 4.163105 -1.9842169 0.19745971 -4.4079075 -2.2062302 7.4783325 -9.604536 -8.159683 -0.4033473 -7.749074 -3.99581 2.4644516 -0.5979819 0.2699431 0.9829578 1.9299681 7.76418 5.728234 -3.8439345 1.793241 -0.0964296 1.0935254 6.098815 -0.46564138 -4.8837233 -1.2338468 -8.166798 -7.066974 2.8428571 3.4302795 -2.1481998 3.511595 2.0603561 -6.256464 0.03227578 6.4382925 10.304091 6.4549966 4.3432155 -6.098507 0.048975214 7.790531 -7.311903 0.048269413 -5.600415 -3.55053 -2.247912 -3.0599163 3.2775862 -10.626611 -2.7089486 1.4780204 -1.9701412 4.2597322 2.230407 3.5046747 -1.7579165 -2.722511 6.162919 14.341423 -1.9626678 2.1143024 2.370648 -0.38214716 -1.064104 -11.757843 -4.9460535 -3.8236785 8.326199 8.034088 -5.82618 -6.0318446 -0.55865175 9.658571 1.1868504 1.2384672 -1.6285504 13.838403 -4.7725024 1.4062337 -13.16906 2.0836024 -2.7719636 2.4856853 9.042897	2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] is a member of the class of chromanes that is 2,2'-iminodiethanol in which one hydrogen attached to each hydroxy-bearing carbon is replaced by a 6-fluorochroman-2-yl group. It is an organofluorine compound, a secondary amino compound, a secondary alcohol, a diol and a member of chromanes.
46173950	-1.7954812 12.532192 1.7414955 1.6498126 2.6831257 -28.429535 -0.7692178 -0.52354777 14.78307 7.3042846 -1.6328938 -8.455555 -15.341689 8.50059 5.0640554 -2.3096626 7.656348 -12.0879965 -36.41253 17.592138 -8.827312 -21.923151 -17.107534 -6.690336 -13.508008 6.296086 1.4105285 9.265328 1.9656857 -7.977066 4.1573915 -1.936328 5.3540835 15.30916 26.478163 -2.7756724 -11.097656 15.048145 1.8451421 -0.46000862 -16.98887 6.1903687 -1.604394 3.1885743 -6.238169 -0.8802931 -3.2365181 10.254572 -2.8111854 30.200256 8.910598 -6.2923408 13.919509 1.879593 20.7501 0.7875778 -5.902257 13.705619 -7.3582487 -6.0689387 5.097213 -9.8169775 3.2187839 11.059891 -10.368373 -0.60550475 6.4477735 8.321607 -2.824395 -8.796754 1.3366572 9.273237 -17.376686 4.564975 0.2755288 -10.070456 -23.950785 17.812847 1.064215 6.066115 -16.085432 -10.839919 -7.8051395 7.366419 8.352063 -5.5348735 12.429075 2.9977973 14.411274 -6.246507 -1.9144222 -0.4767545 -3.4446895 5.772592 -5.508722 -7.1108723 10.844448 1.6957759 0.57614744 -4.645101 16.915657 -0.98661137 -19.58768 0.4492798 15.705153 4.7557764 -0.27554202 0.5301812 1.3467723 8.22357 -11.060938 8.564669 5.1079555 -1.6560469 24.635622 -15.635129 -3.70829 7.8244505 15.386367 12.648358 12.329973 3.9224513 -20.524977 -3.7687402 9.233635 -28.071573 26.649113 10.948117 -19.172289 10.957398 3.2352798 4.8732505 -17.441042 25.565367 32.517075 4.9395304 7.990811 -4.5223656 20.418455 18.989897 -9.537529 -1.2745624 5.37195 6.370107 31.356625 -8.436262 -13.192244 27.824814 -19.967522 4.2180176 14.119347 7.5867634 -10.370995 4.556015 -1.7664883 10.100244 29.709042 14.891015 26.350597 -6.6715345 -26.162355 -0.9518543 -14.300445 0.06868225 7.577201 -5.3078547 41.307003 11.558786 -14.990413 -2.22515 10.462185 14.550332 12.628103 -5.0785813 -2.9677587 0.69473445 17.92083 17.468088 -4.7238693 -4.5962768 -16.536148 3.7695146 -13.621181 -2.8263814 4.4646945 -4.0620766 6.334915 -15.5256405 8.20354 -1.4718745 9.708608 7.402932 3.2183826 9.107251 -1.2489293 12.288456 1.0876305 1.6832113 3.6631284 3.3823762 0.38866717 -5.02399 9.250527 17.935246 10.09746 -1.2261928 -3.7412274 1.5463159 -1.1126541 11.564627 2.5256095 -2.7260692 -11.072138 -5.4814706 -6.9136806 13.95078 -1.4699626 -0.49043936 5.0170226 -8.591667 -2.9494488 -4.224894 0.1852182 14.874291 -7.8163795 -16.233969 -17.673994 0.42405963 5.553715 8.938031 -0.78313184 4.32397 3.8519363 4.0520053 -3.032831 5.4402514 17.50576 -0.9456407 -17.52335 -8.38547 -4.991289 -3.1607146 -0.21241674 -1.2740072 9.956137 1.7098713 1.5563891 -10.41417 -2.7874317 -3.512676 4.8785048 3.79102 -9.438261 10.575959 9.701922 13.84992 0.022577122 -25.287992 -6.3761096 5.6923537 -10.226662 -8.013895 2.5889378 -3.770361 5.528656 -7.770061 12.070165 10.045459 14.99498 -1.7167493 -0.057592735 1.9066025 1.9019402 -1.2626528 22.113773 17.925598 -1.6395973 -11.573187 9.933955 9.863942 2.8249388 -8.601506 5.0309916 0.3852309 13.065322 -16.029018 -8.685061 -3.9236941 15.262595 3.1762495 7.4519043 -12.33224 25.368727 -1.9212859 6.3051667 -23.180933 -2.0094514 -5.0677357 9.229066 5.2695484	2'''-acetyl-6'''-hydroxyneomycin C is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is a conjugate base of a 2'''-acetyl-6'''-hydroxyneomycin C(4+).
18601100	2.7469256 7.3186817 -0.28500217 0.390828 0.75362694 -9.730178 -1.5897245 6.1398673 5.7354403 2.2257578 4.1912456 -4.975501 -1.9783278 8.432625 0.31678218 -2.362807 2.3114967 0.80284476 -12.637762 6.0596 -6.0076995 -6.5045247 -7.1521277 -3.12203 -5.5090256 -0.30245268 -1.0110056 5.268785 -2.0501163 -5.669045 -1.5145204 -1.2990838 2.6926665 3.85046 7.7961144 2.0928156 1.8869612 4.206896 -1.8459114 -1.8228568 -3.9944913 3.1110723 1.0404867 -2.1346376 -4.433311 1.1817347 3.2754192 0.5510418 -0.6168699 1.4924641 7.860248 -3.0434418 3.715767 3.463706 4.1699033 -3.2297325 -2.1557126 -3.365767 -5.323684 -1.3073512 1.7891244 -0.9014357 1.3406391 4.1221595 -1.814192 0.5620833 0.988862 3.004641 2.9504921 -2.7360733 1.2387295 2.955563 -4.9108086 2.015482 -0.783622 -1.4286681 -7.6681676 5.628057 2.6642401 2.7778137 -2.0454507 -6.9016557 1.2289523 1.1543238 -2.0344841 -1.6181111 6.970349 3.0174856 5.216218 -3.7755015 -1.3177634 -1.1287229 1.868919 0.5916196 -4.0506563 1.2582273 5.075071 -1.4108764 0.23598418 -1.7344174 0.8776901 1.190121 -7.663043 -1.80027 3.2309299 -0.5100984 1.788499 -3.376655 1.2091302 6.624964 -5.2542005 -3.0831811 -0.13342983 -0.6452195 8.907203 -1.4337716 0.16414511 -2.053888 6.3484755 3.5172162 6.817529 -1.6965212 -11.817075 -2.4177763 5.709014 -8.220105 9.646698 5.606785 0.24383046 6.4836164 3.2418017 1.384679 -8.681856 6.9078383 11.949428 2.1043427 6.849435 0.2480222 6.2315645 8.199632 1.6983538 -1.4341203 1.3849212 4.3044987 11.366104 -2.292967 -1.7268798 10.358147 -5.3271036 0.9092207 6.6009216 1.8492436 -11.425944 -2.7194443 -0.3902059 2.7781258 8.583729 5.50257 5.897375 -3.7696176 -5.334197 0.18078853 -10.274057 -2.4271524 1.2587382 -6.1072726 12.675308 3.5279999 -7.6703496 -2.1250477 3.3415751 2.4105592 5.8435388 -3.6521704 0.28988218 -2.371259 7.5286245 3.2877045 4.467999 3.4010901 -1.3839176 1.1082004 -3.8761964 -1.1984797 3.0312536 -3.652874 -0.394202 -2.3718336 1.1522714 -2.4958742 6.028301 3.2834113 1.4293733 -0.20253175 -3.7187247 4.048969 2.1236942 -2.2671456 -3.755727 0.31285048 -2.7566812 -4.5817847 4.0737305 5.8861747 4.692667 3.3811405 1.4438049 -3.3357944 4.147523 4.8610744 2.664648 0.69577765 -2.4831061 2.4790766 -0.7564895 2.800242 1.0107982 2.2214818 1.7847743 -2.5630407 -2.2613688 -7.5988665 -3.446161 1.2531037 -4.4828334 -6.0143733 -2.6346197 -2.4356232 0.7433174 -3.8276231 0.50204194 4.051036 1.5934324 2.4171505 -2.8496377 -1.3555386 6.2347536 -1.0540257 -1.5106921 -2.9832864 1.8307781 -4.618597 -3.9449792 -1.23458 4.241961 -0.73312384 2.4300654 -0.95464355 -0.7102454 -0.8214371 5.1474047 3.174771 0.8875609 0.12103483 0.045894388 4.6147094 0.2776362 -8.213834 -3.0331943 -0.6397109 -1.8342141 -1.0548259 -2.1982646 1.1258385 -1.194167 -3.0807755 0.33082104 -0.11764312 1.7102847 -0.15622605 2.1875198 2.0914748 3.2561479 -1.348248 8.591399 3.9454315 3.2926278 -5.38396 -0.34010586 1.4876299 0.9605202 -6.02999 -3.8808408 0.99486 3.3024004 -6.591142 -1.9924113 -3.9920094 4.0442834 0.45013994 1.2516342 -1.8933234 9.224997 -3.1465898 1.0920987 -4.4955196 -2.6721725 0.20719013 1.7132474 3.9129474	DUMP(2-) is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyuridine 5'-monophosphate (dUMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a dUMP.
71298370	-5.9450264 14.626386 8.67774 -1.1486725 1.7215266 -41.527733 4.8640084 -0.9596149 25.145609 9.189579 -0.934549 -10.5798435 -19.358488 12.530294 10.474478 -5.916263 10.828843 -18.358204 -49.138012 23.368828 -11.7262945 -31.613419 -23.472748 -10.869853 -18.624758 4.7301984 5.9680743 12.550979 3.25078 -12.958686 4.8416443 -3.901524 6.754793 18.442972 34.75424 0.72468626 -10.57635 21.260057 5.6761446 0.522208 -22.848085 8.738616 -3.751697 2.6667573 -6.7101426 0.3116764 -1.7455313 14.7867 -2.5017908 43.680412 15.174438 -6.3779664 20.96349 3.5052075 32.09336 0.16428165 -7.869264 20.340103 -7.516805 -4.893007 9.582743 -15.297553 2.533103 11.250618 -13.139753 0.13817242 9.507711 8.216068 -1.8118353 -15.8222275 2.0833619 9.862716 -21.428928 9.074618 0.15196538 -13.446997 -35.350945 23.157387 -2.1166024 4.7619305 -19.617441 -15.56464 -11.486345 6.0456896 11.6063795 -4.854082 19.143982 5.886878 16.807835 -7.154671 -2.6649892 -0.46581185 -0.4698889 7.9927344 -3.7711294 -10.097167 18.662188 6.073316 -0.19398062 -7.6083765 20.004889 -1.3144203 -28.894732 -1.3540642 18.604376 8.314813 -2.5742502 3.0990415 4.0301485 10.717745 -15.425866 12.705198 7.861836 -4.3691134 30.287907 -19.916876 -9.0531 11.116173 21.451889 16.887634 19.493221 6.789033 -24.063358 -7.829275 13.866932 -40.455315 33.708176 17.05871 -25.516346 17.412733 0.11181784 9.602158 -25.923573 34.341618 44.1918 9.20473 10.809503 -7.0141144 33.10983 28.401838 -16.79226 -0.2042924 7.8714304 9.516748 46.3539 -16.584116 -16.23632 34.018593 -26.35592 4.5693693 18.572779 8.528119 -20.36128 8.551661 0.22927876 12.1508255 38.09749 21.088226 41.43159 -9.15807 -38.63385 1.8771111 -18.613852 -1.7439853 12.624683 -5.781154 58.060673 16.17495 -22.820023 0.16028036 16.644352 23.137049 17.715963 -5.101804 -6.5553703 1.2543738 28.228916 26.868692 -6.7171383 -4.1105695 -21.952734 4.774961 -20.688473 0.7452474 2.7463102 -7.3954263 6.3245816 -17.146734 6.9975786 -2.17686 14.490232 11.006981 5.3245473 13.696719 1.7297468 15.724774 3.7678428 2.4758778 4.573855 4.850763 1.1123593 -3.6773021 11.279709 27.774445 10.777191 -2.4508393 -4.5549917 1.1073899 -1.0674173 16.679049 4.514985 -5.433819 -15.718575 -8.109994 -10.746981 17.870342 -5.381181 0.27860615 10.7774315 -12.727472 -4.5685225 -1.2722898 -2.1499038 20.079306 -8.644173 -19.773735 -20.2639 6.6992264 9.145723 10.373082 0.06672819 5.0601163 5.219146 3.081222 -4.9043064 3.1443791 22.63914 -1.6897558 -28.888155 -12.944702 -6.580181 -2.9435585 -1.1548166 -5.4059563 17.617573 4.9557476 3.2797115 -14.999187 -5.65843 -3.9365885 7.2336016 7.2345076 -13.069283 11.745159 13.458462 17.706598 0.22498201 -30.63473 -13.74319 7.434313 -14.500494 -13.737658 5.379803 -2.639797 4.2848268 -8.821416 14.9616375 11.762423 20.838186 -4.7038155 2.0104215 1.7746605 3.0338535 2.2411897 31.682896 29.750666 -3.375398 -14.267698 15.660238 13.872198 0.9171433 -5.8738317 4.860498 0.3800326 20.734241 -18.859383 -11.895291 -8.203503 25.1928 7.2175455 11.131253 -12.789039 36.537556 -3.1960392 9.603155 -31.344816 -5.3776007 -7.614424 17.647346 8.557326	Alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-GalpNAc is an amino pentasaccharide that is beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc in which the beta-D-galactosyl group attached by a (1->4) linkage to an acetamidoglucopyranosyl group has glycosylated at its 3-hydroxy group by an alpha-D-galactopyransyl group. It is an amino sugar, an amino pentasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc.
2187	-0.00537413 0.461259 0.8115381 -1.9703144 -1.2820352 -1.8786066 -9.210479 3.0569441 -0.99216604 5.5305614 5.7914658 -4.0881176 3.1237907 7.9581146 1.717731 -1.9270989 9.839406 2.8844314 -12.564038 2.3916283 -3.587672 1.2952849 -1.8160732 -8.709845 -5.0415673 -1.4013683 -0.50859666 10.572187 -4.370606 -5.6035786 2.5185375 1.8600559 3.391793 7.090688 3.892568 0.9707108 7.813213 2.3027236 1.1251318 -3.868718 -2.2334578 -1.2032865 0.17795685 -5.5743527 -3.7356448 -2.4676518 8.381854 -4.3127794 0.6292254 1.2878108 6.7743487 0.84148777 6.0020638 2.114796 -1.9922595 3.115479 -0.68482727 -3.786992 -2.6144612 -3.9857018 -0.12159835 -5.254047 2.43504 7.979042 1.2143024 -1.5316826 1.6133313 -2.4964025 0.9883774 5.2510223 -1.76836 2.701107 -5.3034363 3.0993166 -5.014549 3.7179735 -3.9130294 2.4853535 7.466587 5.3312626 2.5238543 2.0817678 2.7892754 7.2219877 -2.4204154 -2.4342022 5.912852 0.008259505 9.298944 -2.1148708 -3.69762 -8.881483 0.29659474 -0.058184355 2.7388222 2.2220814 2.5445898 2.4591877 -1.3386593 3.7488213 1.3870572 1.4615676 0.9332824 0.560773 -2.073534 2.1101909 0.77337635 1.7298936 1.2061075 8.955435 -4.3621273 -4.6718645 -5.6826615 -7.3668656 2.2222152 -1.4335349 1.2745037 3.1364233 3.0069692 6.2767897 3.496126 -5.4268303 -1.6318846 -0.19031721 3.8912048 -5.608667 8.818707 5.795973 2.4805605 7.0985565 3.0749316 -4.0040326 -7.866277 2.3700695 5.9532156 2.1838467 -2.1495895 -1.2004416 4.589248 3.9579432 -4.6632276 -0.66992754 7.0629654 2.6053412 8.046097 -11.878929 -6.363253 5.490394 -10.994674 2.1731732 4.8625035 -5.9477744 -7.862331 4.0230174 -0.94284326 0.9521631 -1.6298852 4.1586046 3.0529585 -2.1893535 2.2935069 0.311185 -5.3933573 -2.7848985 -0.1816763 -3.166723 10.79723 5.7457466 -0.31813085 -4.0112777 0.016086072 1.2932551 6.5514364 -4.714492 6.146736 -6.53278 5.2598248 -0.7159046 -6.75777 0.93339527 6.7663946 -2.3815012 1.633738 -2.0353065 6.31114 -1.0442194 -5.298461 3.5955255 -1.4617064 0.0427278 10.645524 -2.2923405 -3.2164564 -3.6827402 2.2673976 -0.37067518 -3.033778 -3.9692001 2.9207013 -0.4095263 5.0373297 -4.543348 2.6927075 -1.5250739 -4.2401285 2.3068218 -1.7757635 -3.0805757 5.8747244 0.46383134 1.2767433 8.3169985 2.2785108 4.8875785 4.6988792 5.777776 -2.3282971 8.915935 2.017403 2.1202462 6.202388 -10.364195 -5.9538927 -4.551554 -6.5911846 0.97938776 2.8881822 -3.8505106 3.85838 -1.3545322 -0.15508983 10.28996 0.48692372 -0.571009 -1.8686275 2.995849 -0.19074044 2.2903805 1.6294233 -1.4306551 4.504529 -4.0548496 -0.6581837 -1.2836539 0.45753437 2.2786212 4.6278462 -0.75346565 -6.6725903 1.4135528 1.8678546 9.021138 11.960418 0.5245264 -6.0372086 0.42519128 1.5575551 -8.230568 1.663944 -4.4427586 -2.4730356 3.1992085 -5.026205 -1.8907984 -3.7648833 -2.817253 1.5292636 1.6685718 2.629708 1.695661 2.7638123 -3.4776025 1.6180458 10.609292 13.36887 -7.338226 -0.34103972 7.944901 -2.6512508 -0.35531053 -7.865177 -7.268607 -11.853976 2.9049118 4.306158 -1.2597113 -0.526499 -5.8148336 3.34304 2.1772575 6.2577815 4.73672 9.662946 -4.9003186 0.6983308 -7.871214 -0.891281 7.9306097 2.896445 1.4114239	Anastrozole is a 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor. It is a member of triazoles and a nitrile.
354316	-1.5638182 2.5029197 -1.9619327 -1.3362973 1.3696994 -4.121226 -4.1941705 2.6203187 -0.2910543 1.4234715 1.3847724 -3.2336814 0.5138497 2.6343946 2.2498868 -1.0384214 0.9337462 0.07971526 -5.1119657 1.9006467 -2.3277667 -1.6886935 -0.2726943 -2.62009 -0.17428024 0.24053445 -0.93282145 2.7557743 -2.001555 -3.2732084 -0.15162379 -0.49493518 2.4462643 2.957614 0.029994741 2.29762 1.4625038 1.5754045 1.3046126 -0.1608133 -2.3899271 1.9937341 0.48268735 -1.383452 -1.8638357 -0.2937069 2.932529 -1.2645305 -0.6069956 1.4599909 2.4580207 -0.8292428 1.8231689 1.3580227 -0.4151191 0.029880583 -1.8735299 -2.3431249 -1.8312649 -1.7362685 0.29661825 -1.8070225 0.94316167 0.86845493 -1.907798 0.6407467 0.37792438 0.55770403 -0.19709182 1.3226607 0.8256953 1.5563767 -2.2123985 -1.0621539 -1.932066 0.09796074 -3.346819 1.5968841 3.0377624 3.6831944 1.1143615 -1.7040323 0.5212883 0.8343175 -0.24247319 -0.4104607 0.34785777 0.28726396 2.8581295 -0.39724898 -2.2666445 -1.9502374 -0.3832312 0.7764394 0.3841588 -0.3547835 0.78412455 -0.28949612 -3.3526714 -1.0838846 -1.0589542 -1.1986475 -1.811172 -1.1866021 1.1101326 -0.38016796 0.3868646 -1.7350224 0.13950619 0.64671475 -1.1728278 -1.6977966 -1.3414818 -1.4896256 3.258356 -0.92471546 2.8712702 1.7952236 1.7714559 3.151324 1.4920585 -1.9092586 -3.2975626 -0.8437742 2.9272509 -1.8109721 4.1969934 2.5613365 0.69035804 0.5007946 2.0996327 1.9164314 -3.7903032 1.2287022 3.9237368 1.703417 -0.93377143 -1.9329494 3.3497632 3.5777507 -0.2618871 -0.3019162 0.021078885 1.215093 4.1703 -4.7373857 -1.0100884 1.4818244 -4.22181 1.1201206 3.962849 -1.290327 -4.7650046 -0.3007604 -0.43257666 0.7667761 3.2296846 0.21188927 1.5400252 -3.3462965 -0.46396917 -0.5705606 -1.7798291 -1.2710452 2.1200607 -4.3330812 5.2733426 1.3707641 -1.5283544 -1.4358885 -0.5019652 -1.9676996 4.329256 -0.71688354 1.4261464 -1.2984563 2.5155282 0.7524779 -0.12818727 -0.39939392 2.057377 -1.3593274 -2.3813276 -2.0837343 3.5922873 -0.0483727 -3.3248012 1.0048517 0.15447623 0.5615139 6.0075407 -0.29428342 0.22672054 0.04761976 -2.95283 -1.295908 0.8165061 -1.1457491 0.11101546 -2.1851811 -0.075248934 -3.4848402 0.39038974 1.666866 -1.2887256 2.1491265 1.8602972 -0.71945953 4.2237906 2.8162653 0.06892745 3.9538863 1.3330808 2.0757434 2.864481 0.5994629 -1.0758442 2.2348838 0.46361795 -1.1977084 0.962181 -4.2716 -4.8379717 -0.29044613 -3.252161 -0.15978307 1.4746644 -1.4868833 0.4010233 -2.3084395 -0.5651547 4.6488485 -0.13947067 -1.2827389 -0.22970219 2.1933565 -0.3163441 0.2231231 1.4072919 -0.17386185 0.6627472 -1.9285567 -2.2102897 1.100954 -0.27144855 -2.1063263 3.3921955 0.7881891 -1.457566 0.23214695 2.4030719 2.113723 1.7200137 0.11770338 -2.0646691 1.5064514 1.8125921 -2.6825507 0.48525003 -2.9149718 -0.589772 -1.2506751 -2.3781826 1.8605531 -2.2937639 -1.3988479 -0.53662425 0.50572306 0.37895545 1.7050071 0.11036021 0.73090786 1.6000359 4.119011 4.633132 -2.8343973 1.5688198 1.1747661 -0.9284598 0.3807594 -1.3189327 -2.2830188 0.18077955 2.5717678 2.3947995 -3.2438953 1.6278538 -0.37771785 -0.09132004 -1.2662566 3.007433 0.13308728 1.8843945 -1.556105 -0.03166353 -2.399983 1.169505 -0.07103103 0.71322674 1.7711111	5-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 5 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It derives from a nicotinic acid.
71581014	11.007179 26.017958 7.6019645 -11.276464 4.352056 -26.483807 -10.11431 14.574785 -4.328826 19.87589 28.990448 -16.810461 2.7187738 9.8615885 8.171881 -13.066778 10.41861 4.82073 -38.74256 13.664165 -19.693487 -17.10201 -16.75513 -21.011478 -21.186728 11.473771 5.6071086 25.62504 -11.192681 -18.980042 -1.0993012 -7.3402486 -2.032066 17.312086 30.719849 13.766916 4.7613 24.529774 0.1313962 8.975035 -10.355578 -9.086538 -5.8323216 -8.967986 -22.679724 4.327106 8.6191635 0.61652917 -7.1097255 9.7802725 29.207033 4.092971 19.848608 14.827187 19.800144 -9.972646 0.6193315 -0.812321 -9.000488 -15.158242 6.6482244 -18.712603 6.9064894 21.943298 -0.16276437 0.10962234 9.765289 1.4373312 9.23554 -8.9126835 4.8515177 4.7142367 -21.218254 7.0900126 -2.1980274 6.1074877 -20.34699 14.270475 10.187816 7.3843093 -10.165312 -8.849717 1.4652516 16.844316 4.4082284 -2.449094 10.06785 6.817051 23.19898 -16.142838 -2.0567534 1.3832057 13.811027 -0.51100934 -10.65629 -0.43535325 13.524877 -0.12640029 6.4532824 6.6083384 12.601701 8.761839 -14.328824 -1.6048181 -9.575 1.9877656 0.35525984 -1.5256377 12.270882 26.63275 -21.750774 -4.2865653 -21.126991 -7.3303823 13.719129 3.5432353 -11.016866 6.86657 19.25102 19.249033 31.205223 -3.7386386 -18.561531 0.8066798 21.061745 -39.18665 35.375027 26.902168 -7.088124 30.138565 20.039993 -7.532762 -19.95337 19.180082 30.328594 -2.1134453 11.458959 -1.2175027 33.327793 19.273264 -1.7749467 -6.4345 7.6441464 19.34641 32.18416 -33.317898 -6.769793 33.586807 -27.741175 0.68977785 12.773838 -0.6851094 -30.490156 2.8633049 -7.1685443 5.5298595 15.127018 26.195518 32.8107 -13.425681 -21.089046 8.515738 -19.991732 -13.897851 17.98034 -10.071941 25.623632 20.216595 -20.08042 3.351996 6.088493 16.977613 10.088019 -3.410114 2.2471507 -4.179401 31.392984 10.647057 -3.315063 -7.747267 1.4349375 2.8319764 -9.540991 -3.9559045 17.339304 1.2951474 -6.3263893 -4.8990765 6.95086 4.9765844 14.709159 20.437376 3.4903054 -4.3327184 -4.3709826 10.019395 8.416921 -0.595487 2.2124553 1.2284962 -7.309087 -8.472709 12.343532 15.500618 6.4965057 -0.19102435 3.2826467 -8.5546 15.729953 9.492295 -1.3973821 5.922772 7.2419887 -4.537487 2.948632 6.801312 -0.6332054 -0.107195735 16.747528 -4.045482 -5.83544 0.7673296 -14.053928 9.045409 -28.908804 -5.3222084 -11.283579 -3.3061604 -2.7930942 2.0052829 3.8690467 13.902278 -5.0880294 -11.522486 4.8106813 2.2807405 26.340406 -7.9748197 -8.9925165 -10.812286 4.944083 -1.2258735 0.1548743 -9.128042 11.012807 3.8674917 0.5312139 -4.8270936 -6.4124813 11.272548 21.314205 9.508376 4.9798603 1.1653789 2.3252826 2.7255907 13.405979 -19.508963 -13.351456 -9.841706 3.9820235 -11.150395 -6.980623 -6.999471 8.300817 -2.1952376 12.212143 0.5842485 17.245655 -7.838939 -4.9182043 4.861904 13.325951 1.165707 18.493334 16.238787 -0.23507935 -9.783899 8.186812 -0.89288485 -3.384222 0.07496368 -12.355061 3.5834944 19.073856 0.054048568 0.7946008 -12.8995695 13.074106 2.3854086 18.911077 2.2400434 17.897408 -6.922829 8.535683 -15.217863 -1.5737443 10.344576 5.135355 7.7847147	(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of a (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA.
134692115	0.5331405 1.6655447 2.338988 -3.788821 -0.12758814 -4.998399 -1.0758749 2.5859983 -1.6009244 2.0834064 3.914055 -4.059527 -0.8792329 -1.798297 -1.7913787 -2.215414 -3.9968967 0.57632244 -2.617889 0.35326198 -5.920648 -3.6710336 -3.7582226 -4.3632555 -0.8710647 2.5928748 1.8575377 1.4356351 -1.1512022 -2.495727 -0.22535141 -5.146284 -1.4903564 1.9642619 2.8963726 1.3786737 -0.21796441 2.707485 0.0971348 3.4630952 -2.0727751 -5.3886766 -1.1589987 -0.1008781 -3.2191179 1.7278717 0.29386306 1.7477442 -2.1037183 3.8898435 5.1201205 0.13104457 2.7493763 1.7492205 2.0900645 -1.6190552 2.7352128 0.058832243 -1.771886 -0.28427935 0.804585 -2.6989548 2.3462806 2.498867 -0.5312678 1.3833085 1.4825999 -1.2335606 1.3366913 -0.33144522 0.47032055 2.392096 -2.1856718 -0.12877065 -2.9492357 0.641674 -2.1183174 0.50043714 0.0870325 3.6492264 -3.2103004 -2.1027699 0.41297817 1.4984734 1.3834172 -3.1072085 3.0174851 3.756051 1.6022044 2.859412 -0.11026795 1.4978957 -0.8092593 -0.56484693 -2.9127207 1.4137805 -0.31704956 0.12712856 -1.5371758 -0.047776952 1.8027563 1.5832865 -2.6446588 -2.8934698 -0.65631586 -0.83152366 -0.33733416 -0.32152307 0.03151023 1.6159453 -1.982022 -2.6105063 -2.3369937 1.4150581 3.4861069 -0.5268549 0.44449994 0.14366402 3.292611 1.4099269 4.137354 0.05989725 -4.204563 -1.0546954 -0.17737494 -3.5399115 3.9135542 5.0424175 -0.5348382 -0.558123 4.31281 0.092411056 -2.3924139 1.3393394 1.6043572 -0.4023005 0.7899156 -0.61552197 5.8641434 -1.4790632 -1.6440167 -0.87549496 1.7970104 4.6274214 4.213647 -3.530495 1.6684996 3.0449948 -1.7562416 1.2504156 0.25675002 1.9742192 -4.967457 -0.61009216 1.2647581 0.40617633 4.080314 2.6656497 2.8406596 0.72849137 -3.5387847 1.6681795 -0.6549329 -3.8406196 2.02227 -3.8172376 3.4125829 0.7725429 -3.622775 3.420237 0.42841464 3.9790463 0.023357838 -1.7850773 0.43417972 -1.4645065 5.120492 2.493418 -2.3787615 -7.3053575 3.3322418 1.1749816 -2.5040245 0.4946319 1.63421 -0.3841957 -2.229845 0.8705058 3.2105174 3.8526983 3.0911894 6.847574 -1.6748636 -0.8186761 -3.9777126 1.5765476 -0.33666745 1.8413372 1.6408454 0.630791 -3.4559937 0.28933868 1.1424761 2.245183 0.41852975 -1.4320487 1.1805393 0.18415987 1.753329 2.5977025 -0.5006549 -0.5805713 -0.47258323 -1.2056012 -0.79894364 0.15455431 -2.951754 -1.1789867 2.3527944 -1.0521588 0.3636576 2.5469344 -0.48968905 1.6497633 -5.8628263 -1.1376914 -1.9999475 0.38608086 -3.2277865 3.636633 -1.2867715 2.724033 -1.8484368 -1.393881 3.9397635 -1.5361139 3.90682 -0.38193786 -0.5778874 1.2897737 2.364167 0.9946212 -0.13166392 -2.1088486 3.2212665 -1.4949652 -2.9313586 1.4276576 -3.7699716 2.6787333 3.2268107 1.8284708 0.25161555 3.047765 -0.8346908 -0.9097585 2.5174694 -5.2359953 1.7100456 0.4162301 1.84891 -1.5401275 1.6238201 -1.2974719 1.960137 1.693446 1.8524386 0.038397316 5.371592 -0.46454 -0.96191853 0.61539507 0.5053594 1.4597619 4.8755817 0.05102706 1.2792058 -0.7726963 -1.7540195 -1.4505906 -1.3632259 -0.6550708 -3.035964 -0.60771054 5.1011467 -0.5068472 -1.1952275 0.7538003 2.711674 0.19342834 5.0866284 1.4900047 2.5981433 -3.5042906 -0.71820545 -4.7146974 -0.76263344 0.016203105 3.2637544 1.4470402	4-hydroxy-L-lysine(1+) is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of 4-hydroxy-L-lysine: major species at pH 7.3. It is a conjugate acid of a 4-hydroxy-L-lysine.
16091760	-0.48815155 9.027762 4.316072 -3.0868392 1.4671421 -16.08118 -0.9304589 1.1552445 6.3436747 3.1124105 1.303874 -6.864 -7.4484425 4.719048 2.4531176 -2.3695626 2.8109257 -3.5029638 -22.830442 8.438055 -6.8986998 -12.843287 -7.7352295 -9.238534 -8.612185 5.362629 1.4599247 7.377885 -0.74839795 -6.8563557 2.62481 -3.7138903 1.2449685 8.746051 16.189617 2.768229 -4.915334 13.470058 -0.42306593 2.0855002 -10.066435 -1.1472745 -1.4265083 -0.32267392 -6.0328236 -0.74298495 -1.402154 5.75039 -0.88839245 18.931227 7.7215414 -0.7261089 8.50323 1.440003 11.737031 -1.5102973 -0.7349676 6.497756 -1.8857458 -2.5595832 1.4504398 -10.461832 1.8550692 10.284467 -1.0323436 -0.75581527 3.3765428 1.5460093 -0.013240412 -6.027101 0.025561914 3.2403939 -7.5276027 5.6170187 -0.22761223 -2.9994972 -11.395332 12.096596 -1.4930524 2.5669148 -9.706842 -6.117954 -2.0977907 4.2552605 4.9348145 -2.2260292 8.929067 3.4688969 11.924797 -5.436537 0.20732485 0.39609075 1.5054381 0.5159974 -0.035514638 -2.8107834 6.4697657 1.9769442 2.3695056 0.73964673 9.124248 1.3483217 -11.3699665 -1.2688609 4.2825165 5.5594025 0.6046553 3.4085877 2.284748 6.5605717 -6.893722 5.3185706 0.048857458 -2.7794337 12.409316 -6.937251 -5.391215 5.129666 10.565581 8.112915 10.943995 4.422142 -12.996656 -3.2411885 4.700068 -20.274302 13.739652 10.298538 -9.319417 8.171816 4.1287403 -0.12678663 -10.052028 12.535122 19.476763 2.6915636 5.884483 -0.43118203 16.142511 9.481728 -8.890233 0.92853737 2.7162042 4.744251 20.72076 -11.633219 -7.547325 15.93552 -11.736682 2.6414268 8.391751 3.3390043 -9.353556 4.009043 -3.0072024 7.236825 15.80622 11.775312 19.029243 -4.2727795 -16.12917 1.2283702 -8.042659 -3.5753012 8.149983 -0.8720545 23.456131 7.65814 -7.561241 3.982728 8.003345 11.566281 5.2776146 -3.0309072 -3.4643645 1.6211045 15.623686 11.56478 -7.5677037 -6.062909 -8.261771 1.3229578 -10.216445 0.8655365 4.92796 -0.83802605 2.8657663 -5.3687377 4.4565954 2.6511595 5.9796786 9.466054 0.24080439 5.0279775 1.1650376 6.257101 2.1173987 4.0135355 3.7832448 1.8321422 -1.6722531 -0.79116136 5.9805202 11.45046 5.2396955 -4.253649 -2.902329 -0.86543834 -1.669588 6.1220355 0.9268855 -2.7527297 -4.314583 -6.539033 -4.0839634 6.691061 -4.330506 0.3163389 7.101689 -6.460768 -2.6050305 0.5811429 -1.6339685 9.410989 -10.679057 -6.9100122 -9.392508 1.9460683 0.9614531 5.1836185 0.6379489 2.6117263 0.8419356 -0.8589068 -0.48390362 0.190166 13.461281 1.2031597 -12.295887 -5.009817 -2.9234211 -3.8602622 0.6881783 -2.3045394 10.251736 2.9771647 1.4549077 -6.8267407 -2.9092345 1.2690784 4.9690747 2.686884 -4.047103 5.678487 6.458067 5.1746044 2.4158516 -14.415544 -8.093469 1.35784 -4.9080615 -5.75733 2.1325321 -2.090682 5.05328 -3.6102414 6.190214 -0.21279931 8.86183 -2.6359057 -1.344475 -0.5231298 -0.2904067 -0.015493967 12.436079 16.65783 -2.2602167 -7.273164 8.309494 3.2639527 -0.26956072 -3.070355 0.11142079 -0.82086134 11.560099 -4.67416 -4.8571553 -3.468408 11.473602 4.6532974 5.1518483 -3.525717 16.807333 -2.5302415 5.083592 -13.937603 -0.83646315 -3.876761 7.3407393 5.644399	Octyl 6-O-beta-D-galactofuranosyl-alpha-D-glucopyranoside is a disaccharide derivative that is the octyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->6)-alpha-D-glucose. It is a glycoside and a disaccharide derivative.
6419722	0.32226485 0.43507618 2.049962 -1.9365041 -0.89030606 -4.588566 0.27398986 1.1400242 -1.2886518 1.5726259 2.9290984 -2.3985538 -0.037370555 -1.7809598 -1.546516 -1.3314817 -2.4817939 0.5070864 -1.1008482 1.2543219 -4.4258885 -2.3936343 -3.470414 -3.2507253 -0.44009966 2.2563026 1.397503 0.582952 -0.026682958 -1.8300625 -0.9040593 -3.1655085 -0.1465545 1.6591926 1.8363159 0.49025303 -0.16943054 1.9351097 0.4320966 3.76296 -1.4793848 -3.1597338 -0.86009717 0.6844996 -1.6005754 1.2039707 0.051305726 1.1330245 -2.111234 1.5622654 3.1933012 0.34481525 0.8139478 1.5498636 1.5410197 -0.45078245 1.2533803 -0.06899248 -1.161745 0.38184363 0.41098362 -0.46772397 1.4175184 1.1329879 -1.8020304 1.4018701 0.6614581 -0.33033144 0.85870963 -0.3886012 0.39220706 1.8634359 -2.2956202 -1.307549 -1.9812946 -0.1062212 -1.7725598 -1.1276581 -0.9210195 1.8773353 -1.2039753 -1.8184428 -1.0236285 1.3324193 1.2201282 -1.7013278 1.0703231 2.7685308 -1.3158059 2.6772006 -0.37480026 1.4503202 -1.4858426 0.81086457 -2.459571 0.9359832 0.19519849 -0.46988785 -1.1765262 -0.045395628 1.5525389 1.23371 -1.2474062 -1.1120912 -1.0094151 -1.556552 0.6301429 -0.2249826 -0.13308516 1.425083 0.29944518 -1.5837386 -1.6426524 0.81859946 1.7867926 -0.9087162 1.6335565 -0.060926527 2.1025631 0.85443234 2.422671 -0.75250185 -2.194166 -0.4753642 -0.33912805 -1.8965442 2.6050665 2.8132875 0.9140079 -0.3036451 2.6443543 -0.06644799 -2.4266956 1.3296269 1.3191547 0.15500018 0.59923697 -1.1419995 4.0709076 -0.7260426 -1.1147796 -0.3950981 2.329162 3.3385212 3.300307 -2.0302293 0.44021124 2.2193043 -1.0053387 1.0595497 -0.6201761 1.8210878 -2.9426136 -0.72826123 1.0055325 -0.16620296 2.7290661 0.9778353 1.3256663 0.452411 -1.9245353 0.6526981 -0.44592875 -2.3635154 0.7071328 -3.5084362 2.025355 0.55558753 -2.0339758 1.4981312 -0.104269505 1.36215 0.20991227 -1.2748101 0.34836656 -1.0114944 3.8181903 1.7974043 -0.8418304 -3.933547 3.1023724 0.11535593 -0.62391955 0.69951737 1.5577351 -0.8764055 -1.6559868 0.26216966 1.4342608 1.7347294 3.3617837 3.8895261 -0.5753307 -1.2760916 -3.68742 1.3397192 0.5657014 1.1680428 1.155892 0.10778421 -2.6818626 0.06449806 1.6641107 1.9401591 -0.5196408 -0.8830035 1.3912555 0.5225008 0.61205226 1.8725034 -0.3189481 -0.5269463 -0.7363178 0.3746779 1.6854138 0.72207296 -2.4308925 -0.72207576 1.1583252 0.12415737 0.8082938 2.146544 -0.907916 0.744275 -4.030457 -1.1168131 -1.7806271 -0.006935686 -2.274032 2.4236352 -1.0982165 1.7178566 -2.4134684 -0.7753852 2.4917595 -0.688982 1.9053967 -0.39221787 -0.12659287 1.0315222 2.7619183 0.047671907 -1.0122138 -1.1797862 0.96543527 -1.7060341 -1.5582161 0.9698363 -2.774749 1.5809805 2.3727703 2.0165997 0.36674806 2.611718 -1.0548311 0.6243161 1.2124898 -4.524793 1.9851902 0.22168475 -0.007686967 -1.486454 1.2326634 -1.0154678 0.8668477 1.0455284 2.4734561 0.98893875 3.7682457 -0.8628709 -1.4082723 0.88052404 2.3785207 1.7377143 2.6879468 -0.5843524 1.1019466 -0.11546442 -2.6936252 -1.342209 -0.53508204 -0.36603683 -3.2690568 -1.1451831 2.9138467 -0.7800671 -0.2799267 0.38468063 1.4547163 -0.61238647 5.1497593 -0.001051724 1.4977326 -2.1946225 -1.364449 -2.7272496 -1.679062 0.10260683 3.5631971 1.3198235	L-cysteine zwitterion is a cysteine zwitterion. It is a conjugate base of a L-cysteinium. It is a conjugate acid of a L-cysteinate(1-). It is an enantiomer of a D-cysteine zwitterion. It is a tautomer of a L-cysteine.
6046	2.00911 1.9654247 -1.7228229 -0.9548178 -0.5572964 0.6694813 -4.0786533 0.93110824 -2.6878388 1.7252047 3.0609794 -2.1739373 -2.0277092 2.535385 -0.55219144 -0.10538803 2.8749967 0.1758082 -1.2919925 2.4941869 -2.7239308 1.12799 -3.9947698 -1.8604463 -1.4007728 -0.8906298 -0.6802808 3.7473352 -1.1688408 -1.1272144 0.64774835 -0.16591375 0.08162795 2.5192692 1.7931042 -0.57060856 0.649379 2.0365973 -0.54897666 -1.7122229 -2.4874403 -0.9742856 1.7829018 1.4769248 -0.47470903 -0.54612684 2.225444 -3.7103639 -1.0666941 -0.6647003 1.5230246 -0.67047083 0.9343158 -0.70601124 -0.90699697 1.5496858 -1.3628371 1.2035468 -2.0360537 -0.45791018 3.07238 -1.2533795 -0.6745268 2.8725135 -0.21201089 0.76382315 0.22539486 0.3273418 0.94655204 -0.20961194 -0.6723459 -0.86180395 -0.24420896 -0.68482506 0.2065671 -0.6718828 0.68368506 4.5332055 2.733771 1.7883387 -2.7868028 -2.8097577 -0.323886 2.925696 1.1628969 -3.270895 0.16383691 -0.36325625 4.8880477 -1.9224826 -0.6727646 -0.7152512 -1.9589671 -0.437457 -3.427798 1.5712458 -2.1353855 -1.7085636 -0.8017647 1.1709125 0.35394597 -1.9467971 -2.1079469 -1.2830344 1.9441152 1.2131233 0.08306918 -0.8283016 -0.5177661 2.2149549 -1.6744224 0.7394834 0.026928838 0.5706377 3.4657724 -2.0092678 -2.0072334 -0.03263071 1.4802752 1.7424777 -0.43691856 -0.2738874 -1.460966 0.499879 1.2984214 -2.4060845 3.0202632 2.4164221 0.4412576 1.5033442 -0.29426688 -0.739151 -3.8135052 3.443792 1.4029101 -0.63297474 2.33894 -0.6226188 0.72864664 0.68466944 0.4478132 0.1998463 1.9158322 1.6245877 1.2210438 1.0608798 -2.6245391 4.2641225 -1.5074126 -0.81277174 0.33562398 -0.3968042 1.7146165 -0.79232806 -0.66729003 -0.048559055 0.267564 0.6355833 2.0885887 -0.29983324 -1.8641781 -1.4019005 -3.8002906 -0.34546676 -0.66178197 -2.6295276 3.7046862 1.923594 -1.0698748 -0.7469946 -0.75395906 -0.55416095 1.4602875 -1.1035528 0.14739752 0.28096372 0.2527034 1.1317135 -1.8178523 0.26399696 0.74868524 1.1700592 -0.8973025 0.73502874 1.3675811 1.4153813 0.097187504 0.47321635 0.05959478 1.0734228 3.7384353 -0.49233 1.6424168 0.026174054 -1.7298813 0.6264193 0.83110607 -0.1746226 0.93054354 0.92126644 0.98082733 -0.19810785 0.53292525 1.6850024 1.6511782 1.7527391 1.4467381 -0.9044358 -0.62290287 2.2050571 0.21535408 -0.27236158 0.39014134 0.09460023 2.3901536 -0.7342522 0.9985685 -3.1569917 -3.216752 1.138817 2.3842082 -2.6616647 -0.9600984 -2.730683 -1.0487821 -0.7607212 0.12055877 -1.9825233 -0.654299 -0.017057374 -1.4096231 -1.1935195 1.4278374 1.2958786 0.99850583 1.7708945 -1.5428963 1.6601063 -0.7013144 -0.48142642 0.9622165 -4.215698 -3.5182288 0.643249 -1.9381698 -1.2209048 1.8546408 0.5215559 -3.336245 -0.11006721 3.097073 1.0430285 4.124349 0.43750817 -1.2019811 1.1779519 1.5316662 -1.9283514 -0.7420149 -2.9524004 -0.7471018 -0.40957326 -1.7329416 1.5587205 -1.957683 -1.7253294 -2.2430956 -0.2778994 1.6862147 2.3302438 -1.7870594 -0.072888926 0.049052402 0.6526655 3.8390284 -2.5266974 -1.0400866 -0.437499 -3.460211 -0.8389479 -3.6826315 -0.9419994 -1.7989808 1.512604 1.7594838 -2.2168589 -0.6163627 -0.73239315 0.15146771 0.2357131 0.7239559 -2.3089323 3.3731499 -1.4209368 1.1047947 -2.957829 -0.5302723 0.08847518 -0.86776817 1.2101815	N-nitrosomorpholine is a nitrosamine that is morpholine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. A carcinogen and mutagen, it is found in snuff tobacco. It has a role as a carcinogenic agent and a mutagen.
2601	-0.73496544 5.158686 -4.5798545 -3.4930296 -0.1825527 -7.253554 -6.9651823 2.8882885 -5.6234703 5.852138 6.5078917 -9.714415 3.313947 6.1288576 4.141294 -0.92124844 5.051469 0.22506627 -12.43534 4.7151628 -4.6245418 -2.635308 1.2333732 -7.85119 0.83587116 -2.2643533 -0.8775373 7.791132 -4.8080697 -7.6582975 -2.3818421 -1.0724881 2.7589614 4.231549 -1.2650638 4.892815 0.4942453 4.228968 1.3934963 3.153837 -4.347858 4.0519753 -0.4553632 -3.9002504 -2.5080962 -3.0224447 7.0908437 -3.5347807 -3.3478703 5.3615184 7.422917 1.652163 3.0887902 4.9983454 2.094829 -1.607945 -5.9249415 -4.943376 -3.5203092 0.48164433 1.2836554 -3.91119 -0.52477723 2.6544662 -1.7562642 2.6733425 1.2453202 0.91378003 -0.42236167 4.2274947 1.9731098 0.12599513 -3.8370335 2.5141616 -2.355338 -3.3366578 -6.700393 4.402213 7.949831 8.547173 0.9632778 -6.9722276 -1.1917385 2.755914 -1.5411187 -1.9971659 0.5357532 1.2246783 8.590058 -2.5361805 -0.2458681 -3.0459476 -1.7850751 2.719527 2.366129 1.4385 3.6347628 -3.1214314 -4.8465767 -0.31001246 -2.6547418 -2.9304874 -7.3581867 -3.339186 4.2002864 -0.40234768 1.0667657 -5.5843587 1.0957674 3.3868155 -4.713743 -1.1686138 -6.689946 -2.071135 5.447375 -2.7319856 5.521544 1.7213348 0.1490183 5.618669 2.1191387 -2.927885 -4.820428 -4.060397 7.9674487 -4.6931286 4.415181 8.458255 1.8355327 4.5630784 5.9721885 0.90307087 -7.5282693 3.4909217 4.3537593 1.6832339 -3.6170192 -5.4577456 5.3309293 5.4855266 -4.383842 -0.39694425 -1.2695497 2.2329917 11.857886 -8.787524 -3.7376506 3.1347296 -8.085025 2.4622078 8.534342 -4.9771686 -10.225358 1.251991 -1.5272009 1.230333 5.995654 3.0663795 4.0491204 -5.3366084 -5.0693192 -1.2556192 -4.055945 -2.804617 7.255592 -3.70104 12.47102 5.152784 -5.6055846 -3.2158153 2.0029795 1.9459258 6.895904 1.1122906 2.3673153 -1.5744 9.191891 2.207486 -7.1337023 -2.1955712 8.01852 -0.9398259 -6.8028913 -2.3391159 4.7452965 2.003864 -7.9308014 2.6494002 -1.1043127 0.688574 9.027926 0.34446466 1.5642011 -1.5390384 -6.912543 -0.97483975 4.573763 1.3337015 0.061907906 -3.0135014 -3.580358 -11.265801 1.0714947 3.9836476 1.0067728 1.0993515 2.111666 -1.2591039 8.418011 4.1314397 -3.8035839 8.231009 4.0043545 -0.3520131 5.243461 2.7297664 -4.446742 2.3346803 3.240287 -4.13554 0.54098743 -6.7400618 -7.0969567 0.36884785 -9.84939 2.6229286 6.3133636 -1.3224902 0.9684661 -3.577336 4.421726 8.7991705 -0.20325524 -3.2777445 -3.510143 3.1941743 -1.208426 -0.13865829 -0.11165391 -1.7878935 2.1736307 -5.421564 -1.6182823 1.832634 -1.2122661 -4.7446055 5.703998 -0.5547682 -2.7191668 4.6388626 2.8002386 5.8021235 2.384291 -1.4213506 -5.3636985 0.5019456 3.1995568 -4.936972 0.80223984 -5.9785757 0.9175939 -5.230708 -5.7271957 1.1440697 -7.162554 -0.7813206 -1.9589736 1.5398768 0.85357726 3.1727414 0.13028878 -1.7184166 2.1830065 11.048975 9.119399 -4.9207478 1.8886169 4.9031053 1.7175338 0.72320455 -8.577461 -8.644036 -3.4745586 5.297021 6.19947 -4.1031055 7.436793 -2.0577753 4.3389106 0.39076763 3.3126776 0.56368923 7.8039393 -2.7500072 2.7589242 -4.2847934 2.9166515 1.3383942 3.6707282 5.955219	CAY10397 is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 4 by an ethoxycarbonyl group, while the other is substituted by a carboxymethyl group at position 3 and a hydroxy group at position 4. It is a potent and selective inhibitor of 15-hydroxyprostaglandin dehydrogenase (15-hydroxy-PGDH). It has a role as an EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor. It is a dicarboxylic acid monoester, an ethyl ester, a member of azobenzenes and a member of phenols.
91439	7.8362093 4.8748426 -2.1080825 -1.477329 -4.389904 -5.9914002 -7.5877986 -1.5564674 4.5154963 10.075046 7.126573 -4.1799755 -4.003264 12.504451 1.9546467 2.6039727 14.538151 -2.2025778 -13.200428 7.4390025 -6.583816 -11.765109 -12.220679 0.89769816 -12.286901 3.2857323 -0.34969652 17.509092 1.1553468 -7.2175636 4.3142595 2.1700506 -1.2859616 7.6328216 16.460178 -3.930066 -1.968158 6.496535 -6.2422028 -2.9339738 -8.98938 4.6527114 13.937101 -0.44604856 -0.60535103 -5.674013 2.9065125 -1.5231733 -2.7448168 8.438072 5.821872 -8.316566 7.9492245 -3.6777499 4.1720943 9.568275 -2.3332279 10.599804 -3.1821117 1.319718 9.140375 -7.853718 -3.3951476 16.840406 -4.948874 -5.2254295 3.240241 6.1599884 5.3133774 -7.490395 -9.139009 2.8917236 -6.9281282 0.6781964 7.596018 -5.8211765 -3.7576811 12.093321 3.9600754 5.0435543 -6.750354 -0.9989375 0.6669631 9.737733 1.6005865 -9.850791 7.6030517 -7.0872316 14.491724 -6.3942766 5.93293 -1.2681599 -5.2451386 2.3232243 -5.484578 5.90919 -2.8462472 0.85748225 -3.061555 -4.7573314 3.26774 -11.535086 -10.449921 0.84362084 12.04956 7.7813187 -8.387779 -10.4014225 -8.542722 10.734878 -9.190318 4.2867656 9.287965 -1.1071855 13.362956 -9.773616 -0.9528679 0.26919845 8.907116 8.370787 2.6369543 5.285842 -5.7098722 -2.9070795 10.839702 -15.736051 13.683439 4.5929065 -7.5328455 10.169452 1.0227578 3.5185964 -13.680985 6.506113 12.576929 2.6934197 7.9652624 3.9364707 8.85294 9.751645 -5.0646996 0.2724227 1.7494358 5.034667 -1.1126328 -2.6835275 -7.991197 9.681726 -8.425194 -0.060899448 -4.8129244 1.1018511 -6.438456 3.1362088 6.277575 -2.7103496 9.0914955 5.171581 9.012753 -5.3923216 -10.869588 0.21955451 -8.899434 -4.0127215 -13.54774 -2.270573 14.487421 4.7599134 -7.909977 -4.031152 0.29819882 5.361612 1.1725626 0.57044303 -5.611675 -3.4524777 -0.8450893 10.11865 -2.0191467 4.0056977 -6.682617 6.3780828 -9.509407 1.2624449 6.341484 -0.7443716 -0.44292733 -2.9562109 3.6851523 1.8885044 9.828097 6.237345 4.3875604 -6.0421944 5.1959033 3.5592904 6.826392 -1.0250885 4.226409 5.360623 6.444647 4.570803 6.329572 10.014008 7.56572 6.2301908 3.2456923 -0.6952307 0.44844964 6.5923004 1.4290351 -4.273658 -7.4321227 -9.222736 1.4552017 5.1497555 3.92687 -5.6791196 -2.9491923 0.3087597 6.7141037 -9.463932 -3.4774046 0.65917134 1.3916366 -9.433993 -7.423877 0.12001365 1.2162514 7.9312963 -1.931673 -3.7833269 7.3503613 2.3395708 1.0225047 4.473155 4.8362055 3.07176 -4.5829177 -10.156763 -6.4013596 -3.2553089 -6.498562 3.0175078 -5.258475 -1.7639979 -0.27510756 5.262833 -3.650712 -8.559938 4.543352 0.5303696 -2.6345122 5.707308 1.19865 10.434334 6.3914146 -7.3841696 -0.4954458 2.9482386 -10.607367 4.0664263 -5.6634884 -0.7277147 -7.3408413 -6.959955 0.59771365 -4.7265115 8.341506 0.50271946 -2.4985957 -3.2814593 -5.0681143 4.825776 12.071301 -1.036166 -2.0798693 -3.1551447 -5.222439 -5.8905516 -10.367917 -6.481963 1.636464 3.3563976 -1.9258896 -11.302044 -17.61486 -3.7414715 13.010977 5.294409 1.3379169 -5.4864244 17.04046 0.31945542 -4.3234506 -14.352568 1.7638943 -4.9563475 1.5538188 6.4727526	(25R)-5beta-spirostan-3beta-ol is an oxaspiro compound that is(5beta,25R)-spirostan substituted by a beta-hydroxy group at position 3. It has a role as an antineoplastic agent and a metabolite. It is an oxaspiro compound, a 3beta-hydroxy steroid, an organic heterohexacyclic compound and a sapogenin. It derives from a hydride of a (25R)-5beta-spirostan.
25010749	-0.21147317 1.8024231 0.75724524 -3.562505 1.9636241 -4.6281505 -0.5212275 1.9224539 -3.2919095 2.1910083 2.6931872 -5.4037466 0.712387 -0.2425108 0.5379429 -1.4012069 -0.32946286 -0.49608028 -5.21391 2.305143 -4.5386252 -3.241194 -2.097401 -7.3667626 -1.8078458 4.6453733 1.5816374 4.7134094 -3.0369508 -4.4461083 -0.96388793 -2.0483365 0.09090405 5.2918463 3.6822038 3.334405 -4.0002136 5.8864946 0.42947248 5.7042084 -1.2594755 -3.1619687 -0.1764285 1.5730327 -5.4284043 -0.2623008 0.26566398 1.2992259 -0.96978056 4.092755 3.4109666 0.9992613 1.9770637 3.387658 4.272476 -2.2245674 1.7990586 1.5941774 -0.0035174638 -1.6704274 -1.5179093 -5.2676587 2.8294034 6.435821 -1.0408969 0.9476264 0.21780342 1.1235569 -1.0139227 -0.5143132 0.7466979 1.0146091 -3.5849373 1.8711994 -1.8076903 -0.5472107 -2.5156696 0.056757182 -0.14721109 0.934599 -4.9780207 -0.71855694 -1.1756321 4.653969 1.7864337 -2.5145648 -0.7808428 1.998601 3.9181228 -0.5731059 -0.029068857 2.6606493 1.5539665 2.044728 0.04266451 -0.6999707 -0.44775718 -1.2831485 0.3918237 3.0577366 1.5004777 3.203963 -1.7600312 -0.5759176 -2.2181983 0.53058267 -0.9073771 1.8263204 0.5659675 5.2774982 -3.4377449 0.08386715 -4.0459933 -0.18184018 -0.89527434 -2.798525 0.3834192 2.8047721 3.2758949 4.9242086 3.3125355 2.7591953 -2.8199863 -1.1132364 2.0736766 -5.0534925 5.8193564 4.9945307 -1.7355068 1.7954972 5.383618 -0.9573881 -2.8601418 4.1511173 2.3715255 -1.1293195 -0.33562994 0.14555968 7.703051 0.14322537 -2.4086766 -0.26327184 1.436134 4.5072904 6.852845 -5.9402623 -2.2101529 4.6910067 -4.2001777 0.9633484 0.6771333 -0.25093317 -3.077011 2.1204007 -1.717083 0.11057952 2.5908508 3.8525708 6.173915 -1.3744141 -6.493008 1.3489155 -2.5897665 -4.0924373 2.6688762 -1.3902463 4.648273 5.1858068 -2.9014485 1.8366467 -0.2548154 3.502024 -0.03512308 1.051665 -0.3151658 -1.6486989 8.335597 4.630953 -6.94327 -7.5405188 3.0353024 -1.4030368 -2.6635842 1.4451655 4.3789053 2.912344 -2.580434 -1.3211303 3.1042125 4.435252 4.178298 5.105923 -0.12168305 -2.5067122 -1.7195038 1.412998 -0.046310022 1.9523437 3.1321125 -1.2407336 -3.5822206 -1.7551806 1.6060398 2.9215991 -1.2462837 -3.2625356 1.7907546 0.80754435 2.220985 0.95002276 -1.7569079 0.6000879 1.6260445 -2.3307726 2.5970814 1.1878814 -5.2802954 -0.15333867 3.6169124 -1.5863066 -1.4902853 2.8885083 -2.8734362 2.474459 -8.85886 0.7844292 -1.805103 1.0737658 -3.1033418 3.7678285 0.3305382 1.8626907 -4.6164784 -2.0211995 0.5658563 0.8264226 3.85787 0.15785249 -1.0741682 0.8464071 0.95840925 0.038386792 1.7728418 -1.4592125 1.3496668 -0.74412644 2.224456 -2.7851646 -2.9995606 2.5565932 3.812171 0.72067416 -0.6961958 2.3824985 -1.0002117 -1.0684365 4.6636777 -4.8641353 -1.6899855 -0.7933132 1.610875 -3.3280032 -2.4280043 -2.718406 1.7280229 0.81783247 4.0154395 -0.8329881 5.702529 -1.5472143 -1.727684 -1.4902258 2.9714246 3.929735 3.3590198 1.8098891 -1.0253296 -1.661158 1.2334075 -3.3586588 -3.2378933 -1.4318974 -1.1757925 0.8235438 4.8805943 1.377582 0.9790511 0.38148898 3.080183 1.6032897 6.798682 0.23577079 2.809132 -1.5555047 -0.06143628 -3.7063253 1.201738 0.09423019 3.9993002 1.0662462	N-hydroxytetrahomomethionine is an N-hydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position. It derives from a tetrahomomethionine. It is a conjugate acid of a N-hydroxytetrahomomethioninate.
2955	-1.946471 4.3992023 -3.8217173 -1.5429617 4.220612 -8.803065 -7.131429 3.691379 -3.9108043 3.6233435 4.9685035 -6.9375205 0.7567605 4.785543 3.6998863 -3.2687898 0.076476455 0.25950634 -9.430592 3.0144126 -5.167882 -1.6694638 -0.018210158 -4.607274 1.8013469 -1.1596956 -1.7121466 4.7329483 -4.010022 -4.1752405 -1.9696394 -0.64136416 2.3207695 4.8251786 -0.8090501 4.6435466 0.6955969 2.5054126 0.82400537 -1.3025501 -1.494122 2.6231186 3.5210488 -0.7906511 -4.8387117 -1.8402653 7.6163254 -3.598977 -2.6391222 3.5565848 4.6037593 1.8530272 3.327374 1.9970442 -3.7069764 0.32808372 -4.5964317 -4.8221483 -4.642483 -2.2768288 0.9876353 0.77399623 0.1549026 -1.3023434 -4.1603866 2.5034049 0.011346139 1.8635871 -1.9902482 3.7573056 2.2126498 0.3492473 -0.9506385 0.7319587 -1.8602372 -1.7266154 -4.329872 5.710954 7.6230993 7.546863 3.2375443 -4.3918242 0.5040519 0.6512261 -2.2312007 -1.1377422 -0.6169275 0.4867263 5.6134458 -1.6729232 -1.0556802 -6.577044 -1.9440717 1.6148698 0.44639802 1.026165 3.1175919 -2.9936473 -7.11434 0.86330795 -5.002787 -1.3661516 -5.262885 0.33030933 4.045053 0.55522037 0.5627039 -4.5590158 3.0833547 1.2425334 -7.387041 -2.7864523 -2.2631962 -3.443583 6.7731457 -0.82654214 6.0452027 1.1599128 -0.6759734 6.88764 1.6092162 -2.549678 -5.7601857 -3.3776855 6.505751 -2.479697 5.112239 3.5902686 0.6236327 2.2554152 5.0845475 0.7934803 -3.8840556 2.1609492 3.7532094 1.2746491 -0.82014716 -4.026294 0.47173038 3.2733219 -0.664798 -0.9053036 1.0882418 1.43673 9.836727 -2.4457974 -2.7502358 3.9198213 -5.5987577 0.4488135 9.962418 -6.245968 -6.0964 -0.75891846 -3.0234156 0.8401482 3.0769353 -0.7688183 0.25373682 -5.1480975 1.4607036 -2.5628464 -4.843215 -0.4364131 5.597304 -3.2296762 9.129747 3.2510052 -3.0946503 -4.070344 1.290781 -2.2894247 6.488041 -0.96115834 3.801074 -1.6194232 5.2864127 -0.59788865 -3.1908617 0.053818602 5.7309103 1.0919367 -3.6653335 -3.1861987 4.0343604 2.82985 -5.0758667 1.089495 0.60187185 -0.27623534 8.332471 -1.3627529 0.56361115 -0.38441998 -5.489034 -2.1793153 2.760661 -0.5346076 -1.0254698 -2.6826942 -0.8535186 -11.815286 2.40097 2.8573093 2.6070848 2.865669 1.2546742 -2.6386437 8.136036 4.0445986 -3.1798494 7.982341 1.2317702 4.060697 3.9054039 2.5193715 -1.0681179 3.385244 -2.33885 -4.4177337 0.7535254 -10.642005 -7.6537476 -1.4028463 -5.295213 -1.0704211 5.1302433 -2.430024 2.7879434 -2.2149389 1.99224 10.830928 0.905062 -0.8334626 -2.6439369 1.7151674 -0.27915418 0.14495257 1.5334716 -1.4287201 0.79702103 -4.049266 -2.0609348 1.5912025 -3.6837187 -3.1977272 5.195377 -1.9983232 -2.9140809 2.4121575 0.78546333 5.716777 3.906045 0.43624678 -4.6799536 0.8569001 2.0085843 -3.2386591 0.22393188 -6.0920515 0.062257916 -2.242422 -3.4563546 5.008785 -3.7743568 -3.037665 -1.443733 3.2998173 -0.6623509 6.1025476 1.4778439 0.108801074 0.5056748 5.9691486 9.222159 -4.985259 4.045756 3.6527963 2.172972 -0.33903983 -5.202908 -7.48167 -1.731096 7.3977447 3.616201 -4.6834292 5.631523 -0.39992762 3.723642 -1.313094 3.6522343 -0.86346483 5.508025 -2.4390688 0.8576506 -3.1501796 1.4465317 1.2888458 0.6181942 2.128265	Dapsone is a sulfone that is diphenylsulfone in which the hydrogen atom at the 4 position of each of the phenyl groups is substituted by an amino group. It is active against a wide range of bacteria, but is mainly employed for its actions against Mycobacterium leprae, being used as part of multidrug regimens in the treatment of all forms of leprosy. It has a role as an antimalarial, a leprostatic drug, an antiinfective agent and an anti-inflammatory drug. It is a sulfone and a substituted aniline. It derives from a diphenyl sulfone.
50909837	6.9187055 47.940605 15.658519 -33.159786 2.686421 -71.73484 -5.764563 25.719278 4.303992 21.7119 23.973274 -45.19287 -18.68727 -0.076862246 -0.276901 -16.900276 10.479117 5.696651 -95.678375 34.859955 -42.864304 -59.247135 -28.057262 -62.01348 -31.241488 34.271416 12.761757 51.630398 -20.871298 -37.668144 13.173504 -31.776957 -4.3568473 46.54356 67.12835 24.231976 -28.63647 81.85434 -9.748174 27.956354 -42.559326 -14.350349 -2.4242454 -13.050606 -54.050743 -6.1848125 -12.829829 29.982016 -13.160597 74.07842 50.829445 8.218423 42.259727 26.11749 50.14736 -22.005829 4.152783 23.812752 -11.485209 -20.094467 8.500765 -64.5201 16.230923 77.72807 5.8400273 1.7461561 16.920233 2.1790943 18.560354 -18.459387 -3.5678396 8.770219 -50.689304 35.466408 -7.7145715 -6.9006095 -43.934464 53.527637 5.67444 20.953337 -55.162724 -27.76754 -8.46829 33.692745 25.088236 -17.341734 38.94311 22.664778 74.16856 -27.810612 8.32718 18.800386 16.074638 6.772897 -3.3887455 -2.2367165 30.888332 -2.214436 17.97609 14.882802 48.926273 15.772997 -55.59347 -13.583559 -13.33674 24.716915 -2.1370237 9.669344 12.623217 54.54138 -39.319233 25.797657 -24.798527 -6.498532 44.453136 -22.631886 -20.484331 29.464493 50.943863 48.61813 59.39009 24.149946 -65.19325 -14.076981 31.798393 -95.05947 68.10079 70.67997 -24.893456 43.44139 47.417805 -9.491554 -55.955704 60.09447 85.45559 -6.310171 27.09911 5.980003 96.86046 29.906248 -42.532772 0.4046124 4.5139656 33.64389 95.676216 -85.14789 -32.680832 81.116714 -55.088963 13.10484 29.944645 15.012953 -56.68065 18.211008 -16.138193 32.47448 76.46988 71.96119 100.981544 -16.737839 -80.78187 5.4606943 -48.865196 -29.781635 36.061913 -8.533235 97.635414 46.417572 -49.50925 27.719913 35.22109 61.859768 18.270533 -3.5512953 -21.106209 1.7899275 95.30706 57.908382 -55.808365 -55.72333 -17.041328 2.6681013 -48.334293 12.873903 37.443947 14.489876 -3.5665467 -9.579162 37.07217 34.502174 31.547108 69.51699 0.3109007 10.058517 1.1643897 22.870872 21.92295 29.584982 21.620821 8.601957 -29.878304 -6.474351 33.6215 49.115383 27.043272 -27.977585 4.9036326 -0.95060295 5.6224875 31.491224 -1.6123506 -10.324674 0.1617694 -38.39781 -8.554371 15.989735 -36.966732 -8.302219 52.348682 -23.735357 -18.684732 22.371012 -23.257002 49.83144 -88.909676 -15.857131 -43.81401 20.683867 -21.427538 41.28606 6.7098274 20.285507 -17.576368 -21.08284 7.488863 2.6219046 72.23999 2.2327707 -54.65035 -19.182095 -6.7005157 -11.887784 10.834324 -15.167859 43.61931 9.464696 5.326667 -27.361326 -25.23733 19.034615 39.581493 7.138366 -20.400888 21.398624 17.252293 8.90489 27.142014 -63.932182 -35.377117 -1.5579844 -11.259558 -38.757496 8.814493 -19.450445 34.276897 -10.788354 20.01745 -15.185235 53.51263 -24.63017 -12.485717 -9.022276 3.9683013 6.4181795 48.47813 75.2532 -25.140427 -41.03923 39.23385 -2.4892037 -18.526108 -9.7332735 -7.5249953 -2.696021 55.723225 -7.068717 -8.331967 -15.122877 48.26625 16.817846 47.593334 -16.660755 72.86333 -14.146481 16.944221 -77.9082 8.637799 -14.01745 39.10928 38.066135	(heptosyl)2-(KDO)2-lipid A is a lipid A derivative having an L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a (heptosyl)2-(KDO)2-lipid A(6-).
134160261	-3.7584915 6.349399 0.55475795 -1.0888162 -1.5611647 -16.520983 -4.2282457 -0.42202628 1.0129958 7.0692616 12.438796 -12.717117 0.78045785 12.335794 10.112432 -4.312007 6.478201 -3.187565 -25.708342 12.897255 -7.126342 -8.719887 -3.1477146 -11.104964 -7.837062 2.8686323 1.1929545 14.441927 -5.952446 -8.804017 -1.9093083 -2.9340765 3.822053 12.685782 12.917331 4.157751 -3.5638695 9.732373 4.463706 0.14352159 -4.3140287 1.8184198 -2.7157416 -1.7324522 -4.1031895 -3.7186954 6.243409 -2.8293586 -2.053211 13.167729 9.90647 -0.18442008 8.727581 6.040762 8.411096 2.6936474 -8.398634 3.1042757 -3.1165962 -4.582229 -0.14652796 -6.6676717 -2.0595329 9.474292 -5.8046155 0.18723473 2.9842525 2.3447266 2.341349 -2.9699478 5.6211305 1.8476913 -8.204106 2.8891537 -4.5906906 -5.9737444 -17.70506 14.900792 7.412474 10.905315 -4.1862593 -6.980559 -2.9943187 7.267768 3.1171916 -2.6886375 -3.2624705 -0.58235705 13.339179 -4.446505 -2.5873284 -3.0819142 1.5892146 3.3825643 1.2434715 -2.3378096 10.478611 -2.400961 -1.9468207 0.45924237 3.8497934 -3.1366713 -11.940086 -0.4716697 3.9871721 4.6811957 1.3026698 -5.501822 4.6077538 5.2341905 -9.990362 3.34798 -5.959092 -4.8102555 6.927276 -3.202539 -1.7742274 4.321298 6.4699087 11.539815 11.444284 -0.5729147 -6.2063212 -6.2927427 10.04502 -18.408798 16.176992 8.583131 -9.400974 9.294258 5.340143 -2.663543 -10.730261 9.59983 14.917409 2.42661 3.7841425 -5.530326 12.277833 11.908687 -8.040305 1.5303205 2.2031078 5.1605005 21.772089 -11.4017315 -8.944542 10.397476 -10.508968 1.5003115 8.492735 -3.1499543 -13.613578 3.706626 -2.0668597 6.5895615 9.743266 5.668863 14.217812 -8.200095 -15.071837 3.646778 -5.4629626 -0.71022063 11.797941 -5.4453344 19.829218 12.099679 -8.278711 -1.587378 5.6950707 9.983131 7.139656 0.3314173 1.2945415 1.6900332 14.60117 9.0106125 -5.9728208 -2.0632684 -0.6120088 2.6736212 -10.310143 -4.0035243 5.992846 -0.57848686 -6.5599456 -2.0836828 3.4789617 2.2604132 9.210369 7.4831314 5.659249 1.5107473 -1.2224785 4.7878714 7.073119 -0.4835307 4.5795846 -0.26199585 -0.4498275 -6.5841546 8.487468 9.442968 2.2247958 -2.4585104 -3.0707 -3.276464 5.6785502 5.9742446 -4.2336893 5.5982947 0.40894425 -4.2975245 4.8912497 4.8405933 -2.257082 2.6308806 4.046483 -4.3649926 0.515861 -2.671419 -7.4855013 5.9764314 -11.9474745 -4.633699 -1.2082729 -0.19688328 1.9008802 1.75837 5.5170302 12.323237 0.9565997 -2.393566 -2.8699229 1.2743759 5.7223926 -0.87507534 -9.26696 -5.96969 -1.00319 -6.821686 -1.2634203 -2.2680023 1.7070527 2.2510412 4.9374886 -6.2655797 -5.509256 2.736937 1.9399658 7.412172 3.0760493 4.7306156 -0.2402879 3.0270014 4.5342093 -12.955234 -4.3000593 -4.0453434 -1.9755477 -9.098763 -5.1031485 -0.06370762 -2.852604 -1.4859645 6.135558 4.1809306 6.4458237 3.3013177 -1.2530934 -4.898156 3.716031 11.658861 11.994402 4.816685 3.3916435 2.5547268 8.935589 -2.8000727 -11.1857605 -3.8647017 -8.146003 5.903778 14.837056 -6.0321956 3.9849393 -3.0495038 12.259396 6.096566 7.8910465 -2.9354541 13.668529 -3.4053645 4.973712 -7.8030787 0.15818554 -0.5194503 8.078264 5.5845237	6-sinapoylglucoraphenin is a glucosinolic acid that is glucoraphenin in which the hydroxy hydrogen at position 6 on the glucose fragment has been replaced by a sinapoyl group. It has a role as an Arabidopsis thaliana metabolite. It is a glucosinolic acid, a sulfoxide and a cinnamate ester. It derives from a glucoraphenin and a trans-sinapic acid.
25203186	-0.37539938 3.1557662 -1.2255603 -0.77249646 -1.4220071 -2.5625167 -1.4547693 2.3437586 1.4775184 0.7401716 2.3461764 -3.331641 0.37740928 4.371466 0.28541932 -1.8266554 -0.030195922 0.10218954 -4.422051 1.2571194 -2.5297549 -2.0967584 -0.9980407 -1.6679528 -2.0965402 -0.5525369 -0.50106645 1.3471887 -0.58355916 -2.1888309 -1.1810335 -0.5627986 2.142589 2.4129915 2.064526 2.2473178 0.01289086 0.3788362 0.5972344 -0.5018974 0.48523146 -0.04879725 -1.0255883 -2.5311139 -0.14939724 0.6903493 2.385959 -0.55144906 -0.30324134 0.06486543 2.9842184 -1.0815312 0.5991947 2.8790588 0.06625581 -1.0101138 -1.2970098 -3.4072385 -1.8742751 0.66683036 -0.9743636 0.68323904 -0.83767945 -0.76852477 -0.8755818 0.60285676 0.8923764 2.546176 -0.7812462 0.28349122 1.2693473 -0.16782385 -1.5735006 -1.6807066 -1.7037112 -1.1810455 -1.8606782 2.5386543 2.8161342 2.772819 0.2323498 -3.7590148 0.9188939 0.35515624 -0.95668685 -0.15487209 0.078530535 1.4625741 1.5648551 -1.9867163 -1.3888816 -1.632632 -0.04263805 -0.836894 -0.44119212 1.5352161 0.917215 -1.0493214 -1.6348162 0.6725753 -0.4184291 -2.2560725 -3.0538747 -1.1758605 1.718329 -1.1537833 1.2761378 -0.18088652 -0.053820916 0.8886806 -1.5789056 -1.3307719 -0.93444437 -1.3252943 4.1804795 -0.4020747 1.3955824 -1.6297035 2.1339924 2.8234847 2.7214725 -1.5096997 -4.3386006 -1.879131 2.8280485 -1.4867396 3.7334182 2.1724038 0.6009685 1.2920954 2.0171704 -0.2426568 -4.211769 0.34908256 5.235506 2.259957 1.5897945 -1.5077671 3.1244478 3.27765 0.034039114 -1.6611242 -1.0964079 3.2012358 3.6079428 -0.7794802 -1.3335361 2.538162 -1.3629067 -0.40947148 2.7061305 0.40428376 -7.357134 -0.91603893 -0.47691733 -0.39484733 3.2586663 0.033264607 -0.62326694 -2.6581886 0.18696034 0.2916432 -2.5655937 -0.51049924 2.8429468 -3.9727848 3.8680243 1.0904839 -1.3084006 -0.33414048 -0.37652603 -1.2348654 2.6618285 -2.380285 1.342873 -1.076019 1.8517593 0.48942378 2.075151 1.7616135 0.70691824 -1.3423405 -1.8839759 -1.3203593 0.756602 -2.5799098 -2.1571715 2.3075542 0.90055585 -1.1258975 3.5952146 1.2417443 -0.5355413 0.29401258 -2.7012851 0.11492956 1.4820517 -2.2844744 -1.1979966 -1.3585715 0.3075 -2.8211024 1.2925996 2.2219656 0.17867082 1.5443956 0.6362524 -1.7456971 3.0861676 0.89125615 -0.23959288 3.1083126 1.4134585 2.1052551 3.324531 0.19149876 0.32083297 2.2700307 -0.6338095 0.41806537 0.87464976 -5.8545623 -2.249146 -0.4644373 -3.2525594 -0.80317605 2.990501 -3.8585174 0.7300236 -3.531487 -0.22225937 2.6926649 1.4210693 -0.11621712 -0.87411594 -1.1218487 0.025049895 -0.15228194 2.9780452 -0.048795357 2.0656335 -4.384251 -2.7635827 0.115614474 0.7556363 -1.1134697 2.430584 1.5119479 0.11798015 0.33403575 2.3308957 0.82446474 1.9033997 1.3739977 -1.3632364 0.40640515 1.0469244 -2.4552853 0.88223916 -2.4391162 0.489565 -1.6043671 -2.983963 2.488237 -3.4176037 0.5959867 -1.3966693 0.31391278 0.7703488 0.84123766 1.2657593 0.809322 0.9162353 3.9984088 3.7121575 -0.57361853 3.9526904 0.58457917 -0.21760672 -1.5261142 -1.6356269 -2.8416162 -1.7708609 1.9033182 2.4491377 -2.3455873 -0.52039933 0.043442324 1.6446679 0.27169114 0.59302026 0.050191596 2.8577085 -2.3777354 1.1525067 -1.7264012 0.2805519 0.7238276 0.7671796 0.5384674	Barbiturate(2-) is dianion of barbituric acid arising from deprotonation at the N-1 and C-5 positions. It is a conjugate base of a barbituric acid.
25243876	0.6579145 5.829584 2.4136753 -0.69235045 0.13438933 -11.466739 0.8497713 1.1813755 5.1438985 3.0531325 2.0289912 -3.6233013 -6.0659103 4.4680896 1.8867484 -1.1219282 1.7725613 -3.145025 -11.276656 5.6352525 -6.0899396 -8.283072 -6.1601086 -2.0114129 -5.741262 2.9061227 1.033863 2.2603652 0.5852886 -2.69973 -0.3187515 -1.1020461 1.4253659 4.881842 10.170198 0.24329299 -0.94243747 4.623566 0.3238583 0.22885597 -7.2254133 -0.28291696 -2.141086 -0.69413656 -2.849255 2.2720182 1.4840022 2.1246464 -2.1433213 8.131511 7.0656533 -2.1947865 6.253969 0.3608072 8.510327 -0.636461 -2.2519276 3.113941 -4.333162 -1.5338036 3.9702284 -4.2503476 0.8751637 2.9692283 -2.305827 0.6406804 1.7149341 2.4935546 -0.47273636 -4.6065965 0.5567979 3.0434089 -6.02214 1.1219223 0.073093735 -2.3918564 -9.282093 4.6359606 0.21233572 1.165119 -3.4852552 -6.03616 -2.6607037 0.44335812 0.86875325 -1.1948593 6.8940268 1.9724566 3.696917 -0.18372467 -0.16730449 -0.78394043 -0.20030288 0.096582115 -2.8152227 -0.38221663 6.506682 1.2633238 1.2494049 -2.535125 5.725581 0.9318868 -7.0686088 -1.0153972 4.059344 -0.44193006 -0.052828588 0.44169265 2.7527575 1.980343 -5.9341645 1.0457914 2.179824 0.49682066 9.248336 -3.6474428 -0.85233593 0.54885316 6.3858833 2.9951856 6.86367 0.072051376 -9.5207405 -1.1830404 2.190739 -8.6297035 8.213978 5.1641808 -5.760973 4.374191 0.88772166 2.998133 -5.602701 5.946719 10.861635 2.2379181 6.14998 -3.2813523 7.8065934 6.004469 -2.010369 0.1452772 1.6051342 2.4714203 10.497825 -2.6488936 -2.0975688 8.461103 -5.704056 1.2780081 6.1741114 2.9859178 -6.886417 -0.9294101 0.7182697 3.1662753 10.157236 4.684075 8.306588 -2.3127031 -7.2576857 2.746752 -4.5007343 -0.09622304 2.7036614 -3.4555 12.326213 2.4574492 -7.451197 0.021764308 5.0819073 7.0406127 3.8920083 -1.80487 -0.47767967 -0.06006697 5.5246673 5.261199 2.535069 -0.48235005 -5.272264 1.6358635 -4.8431044 -1.4514241 -0.43580693 -3.746579 2.7730508 -4.108085 2.3784242 -0.18833466 3.125501 5.285937 1.7388101 2.7712407 -2.660392 3.339075 1.6257186 0.30433047 -1.2647461 0.5645668 -1.6964784 -1.2642065 4.0760818 6.4492974 3.2496102 1.6135453 -0.41667944 1.7720323 2.9861724 6.157246 1.0081296 -0.594915 -3.89607 -0.43058354 -3.2494407 2.1796482 -0.5841425 1.8666396 4.3041244 -2.8018882 -2.013988 -2.9121008 0.049714256 4.776882 -1.0236003 -7.176219 -3.982452 -0.15375347 0.9463864 0.7236272 -0.2822896 2.3590431 0.71708035 2.74172 -0.66293377 -0.9684874 6.2520747 -1.9111708 -3.42683 -1.6699647 -0.85733974 -0.92275095 -1.4862775 -1.6003596 5.7651687 0.49591905 -1.5633371 -1.4326522 -0.14559849 -1.7923245 1.993028 0.29001716 -2.3489554 4.1679916 4.203187 5.01438 -0.8809365 -8.512725 -1.6075583 2.9969168 -2.7802107 -0.9350704 1.8396039 -0.794328 2.300658 -1.3315355 2.8496778 1.5001208 4.3032475 -0.36541933 -0.063370965 2.0911918 1.6939344 -1.8913822 7.883482 6.2856045 0.6354756 -5.9887075 2.4812515 3.124924 3.417525 -3.684324 -1.6756828 -0.7984471 4.931563 -5.6214113 -2.1124535 -3.4504824 3.5700097 1.6466036 2.2154932 -2.9793198 7.4134727 -1.8155938 0.87043405 -6.781301 -2.3220468 -0.9168853 5.121116 1.9488055	1-ammonio-1-deoxy-scyllo-inositol 4-phosphate(1-) is an inositol phosphate oxoanion that is the conjugate base of 1-amino-1-deoxy-scyllo-inositol 4-phosphate, arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a 1-amino-1-deoxy-scyllo-inositol 4-phosphate.
69745	-0.35329562 7.123169 0.36103678 -3.2615287 0.25375217 -7.4502134 -5.858407 1.9914463 -3.3014514 2.0448656 6.736397 -6.376254 -0.098741345 2.7151206 0.17047836 -0.5702377 -2.6663878 -0.10066811 -7.758263 4.028684 -5.5656366 -3.9925523 -1.4038849 -4.583151 -2.2202265 0.4419937 -0.767383 3.506796 -1.9147861 -3.5668573 -0.5251116 -3.1083956 0.941341 1.3596351 1.6421131 3.924088 -0.9718413 3.413397 -0.67213255 2.2608457 -3.0403137 -0.80593336 -0.1727924 -0.8199809 -2.0915785 0.25038356 3.9074879 -0.5907111 -3.2009687 2.1928172 5.317135 0.34316346 1.1809225 1.3670963 0.0057454407 -1.571084 1.1133177 -0.7552217 -3.7714388 -0.9049312 -0.8286847 -1.3021259 2.2354934 2.04613 -0.28219306 2.3867311 2.9359007 1.635328 -1.3131723 0.82192016 0.2800696 1.6311299 -0.065294765 1.1563059 -2.3415256 -1.7008789 -1.9805623 4.1999836 4.6892004 3.0596719 -1.3395411 -4.575868 -0.21873099 0.3436157 1.3322154 -3.4724905 1.8806685 1.3508768 5.659189 0.83062744 -0.8351031 -4.079756 -1.1736722 1.2763191 -0.3714262 2.9057465 1.3833203 -1.0306268 -4.321682 0.64303213 0.49483877 0.4901585 -3.1933088 -3.2138224 0.54444766 -1.1980028 -0.4482321 -0.7449535 2.100253 0.16947505 -4.3751016 -4.016071 -2.9807997 -0.93195176 3.9239583 -2.2713623 -1.776508 0.72001666 1.260156 3.4406111 1.8579872 0.007776784 -6.470296 -3.1621568 4.283732 -3.0296667 3.7791138 6.45059 -1.2037833 -0.28924575 1.6986593 -1.0872059 -3.9805415 1.965746 2.6915624 0.820701 -1.1876647 -4.8268204 4.8334064 -0.025030829 0.17404062 -0.29887444 1.1416172 3.685555 9.10407 -4.508958 -0.34197453 5.5428543 -3.0176601 1.0558068 4.9593735 -2.3722305 -6.492367 -0.3563468 0.4723624 1.6966391 4.0410533 2.269118 1.1631435 -2.4449017 -1.8813012 -0.1948607 -3.177554 -1.9191577 3.0919087 -2.0001905 7.9409657 2.3943098 -2.497484 -2.3307493 0.6943079 1.8217006 3.6008778 -3.4220154 1.9011781 -1.1550008 8.680839 2.4621108 -4.724822 -2.016821 2.1042404 -1.1126846 -5.4717445 -1.2793295 2.459525 1.893875 -2.9398985 1.3404629 1.7326531 0.214702 4.975838 2.787073 -0.9132881 -2.6944435 -5.1763353 0.5641516 2.725181 0.65445185 -0.8363776 -1.2815918 -1.6761796 -4.5242386 3.3683932 2.4359035 3.5642571 -0.28691435 0.30377337 -1.703619 3.8999064 2.806877 0.1481839 3.119244 -0.56579643 2.7852268 0.58934957 0.8214744 -1.711623 1.8519127 0.841107 -2.236532 1.2211834 -3.6672814 -2.9880323 -0.6388962 -5.7183967 -0.60799783 4.653051 -2.3195198 -0.5645321 -0.9669484 0.9091987 6.636186 0.60747117 -0.7884771 1.108686 -0.61192375 -1.5326238 1.7552891 0.016989965 -0.58880866 1.3861213 -3.9350584 -1.1803932 -0.16926847 3.0833013 -1.0904328 1.1411394 -0.21880066 -3.8455222 3.3648634 1.5153118 5.556043 3.4586158 -0.40428054 -3.4706054 -2.112781 3.4926696 -4.640836 0.2477915 -2.911736 0.37889963 -2.9676857 0.030257493 2.2238529 -1.487277 -0.90781933 0.82966113 1.7432843 3.4469826 1.1820214 1.2285556 0.4373172 0.43663335 3.1954792 9.288237 -0.14133975 3.8224812 0.5105002 1.7507277 -0.060761362 -4.9215965 -4.402559 -3.0548275 3.6607866 5.4821267 -2.3893738 0.99281865 0.6302209 3.2700706 -0.27567434 4.5864205 0.9247674 5.116269 -4.8174767 2.9389358 -3.6043854 -0.99284184 0.20100203 2.1815543 2.4383693	(R,R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol is a diol that is propane 1,3-diol bearing additional amino and 4-nitrophenyl substituents at positions 2 and 1 respectively. It is an amino alcohol, a diol and a C-nitro compound.
5281890	-1.1884806 11.341499 -8.633565 -12.3196535 -5.506787 -11.151344 -8.3552265 6.123204 -2.5875804 6.330184 9.540822 -22.987507 3.042435 22.496143 3.163814 -9.253951 10.260817 0.51951647 -26.381905 6.2683525 -10.288643 -13.17081 -3.2405577 -18.443686 -9.329036 2.5430422 2.0773392 27.071135 -8.447272 -12.074758 0.072387256 -4.8293743 1.4604654 16.944662 16.709963 11.229703 -4.9765015 14.069721 -4.0219007 2.0218844 2.837295 -0.15022257 -2.2220511 -18.51565 -11.7538185 -7.2267423 6.292775 0.5462236 6.3685737 17.21525 14.450731 -5.4010487 10.815884 15.029567 7.5431576 -3.4924247 -2.4075572 -9.473467 -7.802069 -5.3319306 -3.7982106 -10.637564 0.5859442 20.78798 -4.829952 0.7179878 4.7559857 10.325005 5.7292867 -0.49981394 2.0069668 6.6594267 -20.759262 -3.057977 -5.146861 -5.50249 -17.084667 21.142817 15.498642 16.054035 -7.540293 -5.324131 0.62613004 10.973219 3.1433184 -3.6936374 3.9027421 -1.9172581 22.723358 -13.205557 -8.124089 3.7575002 5.707707 0.10945323 -2.002215 9.037599 3.1273801 4.4805446 -0.34281826 1.7596846 3.573796 -13.221858 -17.692526 -5.189181 1.4248167 5.783216 0.4284699 -8.343267 -1.4142488 14.342761 -9.228212 -3.8531067 -17.956827 -6.2529645 10.074481 -10.537485 5.727583 4.7811623 9.35147 20.769337 15.95371 3.3156126 -11.191494 -2.8017018 12.930855 -27.042866 28.350975 13.674296 -4.3412337 14.176714 22.423813 -6.466784 -25.63826 10.37285 26.10036 4.893711 1.4575081 5.1000385 28.082222 20.419983 -15.641071 -5.864207 -10.425407 13.663786 18.53266 -24.840069 -7.745554 11.380027 -21.261051 6.0196495 4.192582 -0.6429115 -38.953136 8.958941 -2.5665882 -6.6629577 18.089787 13.466104 17.603548 -19.77944 -18.246258 5.4827795 -9.71788 -16.08183 8.657531 -9.164387 19.75496 18.249142 -12.417098 1.502663 0.48928052 12.783174 5.581436 2.5802448 -3.6681783 -10.791495 14.406674 15.026319 -9.966527 -8.345793 9.298329 -0.65772235 -11.462665 -2.4453962 14.56758 -5.4438453 -14.970409 12.620501 7.125078 8.479178 12.867709 16.616243 -1.1071906 -5.2066193 -4.402734 -3.3028257 7.650444 -1.4214978 2.9023287 2.6536877 -1.4506085 -8.961178 6.981564 14.667389 -3.3904798 -0.40716273 3.0666711 -4.2997622 10.947456 6.37302 -4.2528324 11.009869 5.3127155 -8.15286 9.207122 4.234563 -0.7271124 3.8909585 3.9036446 -2.401122 0.012079619 -8.930773 -15.290052 4.615538 -29.108547 -0.39243153 2.110986 -4.9791603 -0.6596447 -2.5352187 7.750966 12.921486 -2.9301682 -16.119955 2.9791248 3.0189266 12.226066 -3.1144385 -0.4669404 -5.437976 0.34909028 -5.329306 -5.14573 -3.0361786 1.099561 -3.1016138 7.5728245 2.220887 -4.8838973 2.477106 13.4249525 5.2099953 1.1815753 4.2888727 -3.4020782 -1.173462 13.785966 -13.6709 -1.5371431 -9.177073 -0.7573945 -13.335818 -15.065957 4.808551 -8.342439 10.880514 2.0055037 -0.6337997 8.42308 -0.18993735 -1.7715466 -7.780637 7.487774 14.403743 16.890846 -0.40997893 5.9479856 3.9059129 5.3837957 -9.006722 -24.245697 -3.8867092 -10.124294 9.748123 12.575956 -6.019009 -1.1413728 -2.7406714 18.335762 0.47188187 9.318108 2.4371622 22.37128 -8.291789 0.55036765 -20.458763 5.9531465 0.953091 2.8251076 12.833408	Bacteriopheophytin a is a bacteriopheophytin consisting of bacteriochlorophyll a with two hydrogen atoms replacing the magnesium centre. It is a bacteriopheophytin and a methyl ester.
19588	-0.62989366 2.6793604 -0.32716233 -3.160051 -0.6828415 -3.9379 -3.8865361 0.7993743 -3.4704654 0.97159326 4.5288696 -3.698388 2.1145225 1.6545471 1.7762457 -1.862711 0.05896149 -0.8443575 -5.6104774 3.1109765 -3.3887205 -1.7705405 -0.20687938 -4.2879686 -1.8330113 -1.3858478 0.2557097 5.194314 -1.7365716 -4.1325264 0.58092314 -2.743794 -0.31938827 3.5920098 1.5826105 4.011288 0.99433714 2.603898 0.29761085 1.3786378 -1.7384043 1.9601257 -0.034098517 -2.7670162 -1.2619845 -2.8388944 4.0431356 -1.6383249 0.2453414 3.4584422 5.646522 0.07317646 1.8808937 2.3415494 0.3678522 -1.0646944 1.0008469 -1.379271 -3.0627885 -0.7634317 -1.0108836 -1.3360724 1.3191557 3.9617326 -0.91048294 2.1084256 0.846601 -0.01842472 -0.41903073 1.6792022 -0.70729 3.3433805 -3.7283378 0.8735101 -2.0991366 -0.06513351 -3.959407 3.055586 3.0607727 5.056522 -0.7022262 -0.6526508 -0.3894284 2.831744 0.14170663 -3.4146962 0.5387115 -1.6451707 6.0663943 0.14568233 -1.960402 -2.414383 -0.41664737 2.616029 1.2554876 2.647174 0.83301383 0.997879 -2.2994697 -0.075684816 -0.30704433 -2.353269 -2.840802 -1.8315479 -0.2901933 0.10162647 -0.9883485 -3.7789264 0.16943127 2.2594573 -1.903757 -4.6830144 -4.675114 -0.5121956 2.4006581 -1.587337 2.1915243 3.4026022 0.2686398 3.0006554 1.4596795 -0.54255795 -1.6452891 -0.3228243 4.742387 -5.5321493 4.943681 4.022377 0.4309482 1.4212693 4.9929104 -0.4223792 -5.9585857 3.6008997 2.514174 1.1572716 -2.2678115 -1.8191437 3.1314042 2.3734417 -2.2090707 -1.2171602 -2.190962 1.4313713 5.272408 -6.6347957 -0.8159243 1.1021746 -3.4628336 1.5517445 2.4551148 -2.2846866 -7.4831123 2.293313 0.6705587 -0.8887477 1.5264693 0.3307556 1.9707067 -4.3138094 -3.307825 -0.63570434 -3.2946048 -3.3125463 2.46376 -1.2027946 5.828292 4.786084 -3.497086 -2.023184 -0.45710272 1.7945406 2.8352764 1.0053359 0.7301307 -2.5084498 3.8767152 3.2018366 -5.427666 -3.858414 4.1876574 0.3429305 -2.260809 1.1186782 2.7293782 0.35337672 -4.6232266 2.514529 -1.1101067 2.2843628 3.1800745 0.4860959 -0.34753174 -2.1572547 -0.99123627 -2.000834 2.7313542 0.4975465 0.35707754 0.037739336 0.5228837 -3.9968557 2.2236447 3.3438206 -0.83628076 -0.1580438 1.0459229 0.47224367 3.365325 2.810676 -0.83415824 2.3675013 0.78800005 0.5266952 2.365596 1.8792052 -2.6115725 1.6358645 0.19819164 -0.73360825 1.454675 -3.5847604 -3.8998601 -1.0888853 -5.6217365 0.9254395 3.687249 0.037672788 -0.8336529 0.4108097 1.2411687 5.329006 -0.8666109 -2.3380024 1.2229474 1.2342569 -0.3642649 -0.23243123 0.22589467 -0.08694604 0.119603425 0.4199599 1.4899725 -0.8210068 -0.12630983 -1.3227861 1.3081043 -0.49508205 -3.618622 1.8114165 0.94281995 3.2653303 2.9820051 -1.4097943 -2.952462 -0.8344741 1.5916978 -1.4681993 0.5237295 -1.8454292 0.37804052 -0.86863136 -3.4099636 0.24387178 -2.1155975 0.87829703 -1.0668008 1.0161041 2.4199452 2.2161906 1.839249 -3.2892234 1.2805942 3.7355695 5.767676 -4.2291408 2.3565373 2.6824474 1.1189157 -0.7700948 -5.504695 -3.2864037 -3.2618208 4.673302 4.070947 -0.22027108 2.919066 -0.4179018 2.8214004 -0.75659156 4.2227273 2.2229662 4.250081 -3.772088 0.1162297 -3.9099028 -1.1451056 0.815871 -0.12238119 3.0265813	Fenobucarb is a carbamate ester obtained by the formal condensation of 2-sec-butylphenol with methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, a herbicide, an insecticide and an environmental contaminant. It derives from a methylcarbamic acid and a 2-sec-butylphenol.
90540	-1.8584616 6.133238 2.1509817 -3.5909748 -3.0600095 -7.158922 -3.2426116 1.2162309 -0.91528475 0.9630039 3.5402343 -5.6163692 -3.1471815 2.4998116 -0.21554619 0.660269 -0.75146645 -1.9312615 -9.308567 3.4906712 -5.2740126 -4.7875376 -1.9197352 -4.1678834 -1.8843522 2.6663086 1.5541561 2.4525661 -1.1550417 -5.768627 1.8022113 -3.9423735 -2.0764163 3.3061278 4.858164 3.396349 -2.2459593 4.1858873 -3.1232746 1.5545924 -3.2753844 -1.3611789 -1.464252 -1.8413349 -2.5059042 1.3065779 -0.26365364 4.1297464 -1.6771791 6.3578744 3.5404425 1.105486 2.2687776 1.2694622 2.6238983 0.27721524 2.9399676 3.5811627 -1.8687906 -2.5129473 0.087862074 -5.1311774 4.886523 4.4933605 -1.2816298 -0.68681073 3.507817 0.2719337 -2.6801252 0.6105507 0.7622087 4.3137517 -2.4479754 0.5903444 -3.1610827 -0.18229316 -2.6860237 2.2893412 0.841028 1.9147258 -3.147434 -2.8812969 0.40838557 1.752131 2.668978 -3.7692256 4.1342683 3.2508187 6.465668 0.33018047 -0.41820574 -3.8861961 -0.45531407 0.60887766 2.7660828 4.1878214 -0.28274977 2.29367 -2.4056659 0.60663706 3.554616 0.4220582 -3.7109354 -3.9424493 1.048616 -3.201676 -3.4597619 6.1160836 0.08037727 -0.15229446 -1.7032113 -3.4119363 -2.781326 -1.7538536 3.519373 -2.408025 -3.7162075 2.5391529 2.3923159 3.4712224 2.0655959 3.2718675 -5.9486227 0.40930796 0.88848066 -1.778267 3.4780226 6.273448 -3.0805418 1.2307291 2.0390053 3.1943517 -3.5727844 2.5397546 5.8466864 -1.5502197 -1.57054 -0.59114677 8.386399 0.18301421 -3.6967468 -0.7255467 0.83463573 3.1526687 6.6003647 -5.9686017 -0.76123154 3.2256107 -1.8865374 1.443711 1.2827795 0.25215355 -6.91898 2.0808525 1.4496334 1.412086 4.0900555 4.1822 5.7568917 -1.8752323 -3.4350326 -0.45965296 -1.6243818 -2.7507622 1.887727 1.1792855 7.2172294 -1.3552887 -0.45484564 3.9186954 0.5327381 5.205202 2.091129 -2.7482567 -3.304168 1.5007939 7.2027946 6.793516 -3.0786383 -5.5810957 -2.9684749 -1.6109238 -5.146563 2.6113315 2.2107847 -0.53652066 1.5909238 -0.12580517 3.5355396 2.496159 2.464013 3.923442 0.1296157 -0.78401977 1.689657 2.413653 1.7945046 1.7859727 -0.24983472 -1.2726213 0.66994697 2.1406941 2.9571128 1.8339269 3.9199774 -0.7487157 -2.4125514 -0.426718 1.3019981 0.40793115 4.460728 -0.8762011 -0.60733896 1.4507608 -1.9343855 2.954381 -2.1368828 1.0973412 4.07479 -2.9524994 -1.1421235 0.412273 1.1080031 3.7429614 -4.332029 -0.96972525 -2.427042 2.8647966 -3.0703292 3.4277413 0.7384206 1.6152263 -0.98065394 0.63045156 2.7897782 -4.104273 1.8267667 1.0039648 -4.6918306 -2.5686774 -0.48226798 -1.1256361 1.5993031 -1.7922037 6.7950826 2.0204477 -2.9294486 -1.4050072 -1.0836235 2.4758034 3.8510768 2.2000852 0.21838298 3.8108668 1.22572 -2.6052313 1.6379875 -2.5057807 -1.9030511 2.6290956 1.505579 -2.5825984 0.44764727 -0.42595965 0.5429124 1.1768966 2.5825062 0.23129845 4.237443 -3.419449 2.399959 -0.6106174 -4.744329 -1.2024152 6.5108833 6.5757165 -1.4468699 -3.6292605 1.2389688 1.0380676 -0.58695364 1.1612589 1.0101612 1.2671839 7.3178797 -1.3051744 -2.4997396 1.2341341 5.3409123 2.346831 2.1753519 -1.2569926 6.6640854 -6.2516565 -0.93201053 -6.166063 -3.241462 0.33597016 2.9662282 2.5884974	D-iditol is the D-enantiomer of iditol. It has a role as a fungal metabolite. It is an enantiomer of a L-iditol.
6923516	-1.5347803 2.9766061 0.85012925 -1.8879458 0.4385683 -6.3788185 -3.3174064 1.9602696 -2.9192214 1.367754 4.1770625 -3.40095 1.3104454 2.703556 1.4366552 -1.6929917 -0.8252481 1.9820108 -4.995532 3.006493 -5.653208 -2.6339617 -2.058159 -4.608913 0.15893435 0.565675 0.26054507 3.4617198 -1.5564258 -3.01021 -2.4613607 -3.8500578 1.6535516 0.7327883 1.2002928 2.1486652 1.597219 2.4453895 -0.08229865 3.485502 -1.7280954 -2.0074444 0.9026706 -1.4831762 -2.130267 -0.49588776 3.9253905 -0.12625486 -1.8187457 2.5842526 5.4339952 0.48225558 2.8298213 2.3399706 -0.26941162 -2.6287527 -0.2179355 -3.7871008 -4.0486865 0.25370157 -1.7070603 0.567343 0.3166133 0.59859645 -2.3289034 2.9516578 -1.5143669 -0.7587713 0.3365937 0.39036494 -0.33123755 3.6040277 -1.6380157 -1.2234228 -2.3517253 0.23235735 -3.1490955 1.4720817 1.5672015 6.3399835 0.7390754 -1.774635 0.64254737 0.96108556 -1.4296308 -1.1199596 3.295971 0.5537782 1.1935009 1.4776254 -0.6536319 -0.8843255 -1.505627 0.33940795 -1.7828484 1.4211327 -0.959988 0.3348737 -6.198797 -1.2054449 -1.3568704 -0.74682623 -4.219899 -3.1795282 2.1186166 -1.2531422 2.4332721 -4.0800695 0.23339823 1.2100651 0.036295876 -5.4199414 -3.2085726 -0.06455739 5.33504 -3.0538306 4.6641855 0.44601676 2.6774466 3.917889 2.5976057 -1.3455353 -4.875192 -0.26148877 4.3582807 -4.5367928 3.3671467 5.03122 1.7661521 0.87028056 6.6226 -0.44976535 -5.7316594 1.6752881 4.442041 2.1487153 -0.8906877 -5.4651074 2.8714585 3.3783286 -2.28609 -0.28502965 1.619034 5.5458245 7.698198 -4.053458 1.1870518 1.0414648 -4.03026 2.478169 4.287623 -0.13979739 -9.669669 -0.657652 0.12877901 -0.5789115 4.192401 -0.17319918 1.3377278 -4.069018 -1.866119 1.9468249 -1.3551322 -5.2911477 3.0881135 -5.686513 5.2217607 1.7075317 -2.5968552 0.09263934 -2.2002068 0.76085144 2.947785 -2.246098 2.8362782 -3.028596 3.4651508 0.54776686 -2.6533458 -4.7218924 8.254419 -0.07229307 -2.6793647 -0.51092136 3.7783737 -1.6576099 -5.6669645 2.710148 -0.21219134 1.2925435 7.1478615 2.4173138 -0.7616627 -2.3098671 -6.1465554 0.8528281 1.839538 0.24117616 -0.76302564 -1.5865644 -1.0109715 -6.250581 2.1582685 1.0479658 -0.29815325 0.8586784 2.0840366 -0.54661787 4.573649 3.4595013 -1.3798018 4.3925757 0.17194948 0.19841714 4.207178 0.5445184 -3.8833132 1.2736715 -0.4891206 -1.9005308 1.291515 -2.3372567 -2.9986808 -1.6593877 -6.8595014 -0.11865357 2.099878 -2.6600518 -0.110343084 -0.047046326 -0.4587608 5.3151655 0.38940835 -1.4331491 0.533781 -1.2998382 0.753168 -0.36784714 1.4985132 1.2214702 2.9900067 -2.8733845 -2.8454022 -1.4510546 0.7254132 -3.2971568 0.20515054 2.0302444 -3.6677985 3.699265 2.4010835 4.2603283 1.0689987 1.0127836 -4.2714148 0.37395436 3.4271402 -6.6508536 2.551552 -3.1695511 0.14564742 -1.972438 -2.4838715 1.1774005 -3.4198577 0.4505583 0.8556922 0.930161 3.0631893 1.2140032 0.5212282 -0.020129725 1.5195932 7.0818872 7.8536806 -3.116912 4.1542616 2.6476414 -2.4826913 -2.7562914 -3.1882987 -4.957904 -5.939531 3.2173479 3.723744 -2.8649864 2.1734536 0.41927195 3.9809024 -1.3855156 5.0626407 2.5282693 4.158874 -3.5184126 0.72540957 -1.6836424 -0.2534599 0.44133186 2.7764769 2.3873184	L-tryptophan zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-tryptophan; major species at pH 7.3. It is a tryptophan zwitterion and a L-alpha-amino acid zwitterion. It is a tautomer of a L-tryptophan.
11963963	3.6067219 22.791946 2.3908203 -6.263255 7.616637 -28.323858 -6.3377624 16.367727 3.8798532 13.862039 16.431173 -15.210993 -0.65786076 12.639416 9.3281765 -7.826972 9.349817 -0.82229173 -35.418716 16.766764 -21.298752 -16.817854 -17.581772 -17.29526 -13.862172 4.877632 2.2796764 19.3626 -7.641369 -15.604169 -1.5149451 -0.08244687 6.2748194 15.988471 16.175652 9.1222 6.703568 16.667187 1.0183277 2.593244 -13.874522 5.021068 -3.6627524 -9.675873 -17.49909 -1.4767047 12.949987 -2.540825 -3.2076066 10.2339525 22.297056 -1.1591195 12.3094845 10.944135 15.821179 -5.0102334 -0.70302004 -4.158406 -11.188853 -11.6949215 3.8466144 -9.632794 10.712563 14.040483 -7.43671 0.20971957 4.242878 1.9400735 3.6152282 6.089584 0.49799493 9.744274 -20.217228 9.518337 -1.4579988 2.0470076 -19.929945 10.954711 8.118747 9.956824 -5.105814 -10.617852 0.21519965 6.6664085 -0.028130293 -3.3214612 12.421961 4.3131423 17.132889 -10.247891 -5.521455 -7.318377 5.5471625 5.292273 -5.147608 -0.25961545 13.979218 -3.1065605 0.41039085 1.6154488 5.8519077 6.249478 -12.804259 -2.6760612 2.832892 -3.2899632 1.6296608 -3.9865205 7.662776 20.44961 -17.71806 -7.4178762 -12.340796 -3.4664898 17.607758 -5.287572 0.11080709 1.8319657 12.088661 14.787666 14.686285 -2.6470551 -26.744015 -1.4990175 15.351975 -21.63271 28.459217 16.691502 -3.6986732 19.528706 13.576919 3.6076286 -20.915642 18.729338 28.427713 3.1017892 4.450005 -3.9298425 23.34591 19.429152 -1.9042042 -5.945303 4.4194655 17.935108 31.060999 -22.268553 -6.561128 24.46844 -26.139938 5.440667 22.330788 -3.584756 -28.743315 4.850637 -8.525059 5.4514275 20.14644 17.773314 21.151197 -16.898493 -11.867368 -0.98412484 -23.47487 -9.787071 10.598079 -12.8305025 34.450806 11.777238 -16.708632 -6.2442555 5.6557045 7.5647316 15.927092 -6.8146596 4.55338 -8.524326 24.062723 7.557497 -3.9973655 -1.8138726 6.962809 -3.223232 -9.148626 -2.4677157 16.563957 2.119272 -5.9499125 -3.275517 -0.39584652 -3.2535882 19.9027 6.371543 3.4770026 -6.0660043 -8.86405 5.5494614 4.863849 -4.52721 -4.8630958 -3.6703808 -6.250422 -16.9921 12.558624 17.037352 2.4554129 5.8670545 3.5208583 -5.050045 15.809485 15.600738 4.3725705 9.494707 0.22939658 6.1966195 4.268343 13.772628 -6.550539 11.1117735 10.532503 -2.9914408 -1.182502 -15.015941 -11.760448 4.6335235 -17.498709 -9.5612755 -1.0657063 1.1069281 3.9809172 -5.316429 1.0140008 18.428919 -5.1516094 -5.9529495 -3.3819008 2.0169456 13.672755 -2.7731977 -1.0666339 -5.8151946 6.250386 -2.374553 -4.295577 -4.525835 9.662843 -4.479833 3.7637432 -8.320392 -6.6733184 -0.2827524 14.385917 12.244452 8.466781 -1.1588664 -6.339155 9.264547 5.382477 -21.155506 -3.5959074 -6.006062 -5.241773 -9.692129 -7.643425 0.88487816 1.1642815 -5.061467 6.542896 4.3452005 7.8080344 -2.785643 2.1749039 5.2714057 13.44659 2.2305276 27.981596 1.2145789 -0.95260483 -8.950974 -1.0168784 2.9554899 -1.3774565 -11.425033 -9.705283 5.77054 12.443565 -12.89198 2.9143386 -6.844143 10.686373 -6.915325 13.962839 -4.0971937 17.44334 -7.0363774 3.1376438 -17.964788 -2.0491323 8.064218 6.857453 8.71571	2-naphthoyl-CoA is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-naphthoic acid.. It has a role as a mouse metabolite. It derives from a 2-naphthoic acid.
7157124	2.0750325 2.0851078 -0.98950696 -0.8860943 -2.4908707 -2.6792643 -1.0277448 0.6490398 0.59948444 1.2728398 1.2445765 -0.7651196 -0.26732254 1.619799 -0.8614433 -1.4752197 1.830276 0.5170003 -1.6535337 1.9272553 -2.2152436 -2.526199 -2.754588 -1.0685163 -1.8780308 0.4388955 0.48583904 3.297239 -0.20052335 -1.0571078 -0.020851202 -1.060355 1.2198485 2.3192225 3.092253 0.3207886 0.3440872 0.62401044 -0.33250624 1.261092 -1.9989086 1.4842674 2.6003006 -0.05362253 -0.16835693 -1.0552849 1.1615674 -0.93251747 -1.4488504 0.6873279 2.8978128 -0.34057778 1.5680171 1.7440436 0.760735 1.7022316 -0.07018946 -0.36788064 -0.7644149 0.7452246 1.1202424 -0.83197963 -1.4280914 1.1493496 -1.1557733 0.7631421 1.7057884 1.5830202 1.3252553 -0.4526854 0.2593275 0.93823016 -0.7076737 -1.5948092 0.5061103 -2.3568594 -1.9014511 2.8505905 1.4173611 1.2788957 -1.3824704 -2.7833266 0.50061595 1.0738387 1.69756 -1.9700642 -0.18171796 -0.13847522 2.6077552 -1.6609211 0.48802638 0.019453123 -1.8269056 1.2220705 -2.0885327 1.0406005 0.28584132 -0.20632899 -0.636644 -1.0017579 0.82221985 -3.712535 -2.8136325 -0.85974336 1.3252308 0.44002786 -1.6828272 -2.3619957 -0.9598584 1.0859519 -1.3105361 0.053860873 0.240963 0.0035541952 3.0728698 -1.4513526 0.2637165 -0.91078115 2.4741528 1.991855 1.4985319 -0.6338518 -1.83918 -1.787668 2.220492 -3.5825167 3.7820356 1.7049319 -0.7288768 2.3146038 1.6032845 0.68085146 -3.5420094 1.5370299 4.6732473 1.4551077 2.6168458 1.3426496 2.7195814 2.4159594 -0.1176623 -0.9122546 -0.22985142 2.762043 1.5151943 -1.3505976 -0.77504563 2.5387182 -0.6949157 -0.3931441 -0.10427506 -0.0349114 -2.8700705 -0.20831722 0.65193677 -1.079321 3.2782602 0.35721892 0.9891635 -1.8064833 -3.430475 0.61537933 -1.8783175 -1.6145418 -0.72721493 -2.5013018 4.0627136 1.5352623 -1.8211905 -0.9289504 -0.53997004 0.74984246 1.6143913 0.1722613 -1.203042 -0.7458052 -0.025446221 2.28252 1.0864791 1.2621212 0.51598686 0.8328527 -2.9177377 -0.111301005 0.25525996 -1.0510384 -0.08450549 0.45015177 0.9923488 0.54334337 1.7782992 1.9809027 1.5529314 0.3458333 -1.911725 0.63867086 2.2741237 -0.1293353 -0.22354418 0.4184249 -0.92579514 -1.2185409 1.1020977 3.9801352 0.2721782 1.0749118 1.1880255 -0.33835384 0.5757051 1.8709922 0.4073547 -0.5158915 0.09756052 -1.1132852 1.5308019 0.56794083 -0.36419922 -2.371999 -0.625445 0.63164884 1.6291578 -2.1092489 -1.9097233 1.1007 -1.1571172 -1.9927856 0.24771209 -0.28371906 -1.3686224 -0.117133036 0.0038889945 -0.118750125 1.7757167 0.06129262 0.76233363 0.17423722 1.3940942 -0.04601926 0.32635826 -1.3655717 -0.3452166 -3.137804 -3.2575796 0.015611306 -0.051288337 -1.2608179 1.2502381 1.6808202 -1.3754479 -1.7383732 2.7511573 1.5810131 -0.54147804 1.5372418 -0.4246674 1.9781966 2.8084393 -2.6439662 -0.0063491613 -0.99812907 -1.3260335 -0.8006662 -0.72877985 0.17092057 -2.9340746 -0.8024488 -0.25497073 -0.1301952 2.2876718 1.1617286 -0.24062467 0.27565512 1.6036814 2.556504 2.0229602 -0.2586217 1.2095115 -0.9437005 -1.9254807 -0.83786047 -3.5687 -1.0956172 -0.59032285 0.9024583 1.2418245 -2.7595382 -2.4125774 -0.66106343 3.0234897 0.6938389 2.2388487 -0.9213825 3.6349158 -0.519092 -0.3385226 -4.2556014 0.60660934 -2.2161224 0.73397106 2.4515069	(S)-alpha-hydroxyglutarate-gamma-lactone is a monocarboxylic acid anion that is the conjugate base of (S)-alpha-hydroxyglutaric acid-gamma-lactone, obatined by deprotonation of the carboxy group. It derives from a (S)-2-hydroxyglutarate(2-). It is a conjugate base of a (S)-alpha-hydroxyglutaric acid-gamma-lactone.
24778941	7.534196 14.099724 4.93855 -12.681549 4.1953278 -11.719362 -8.395604 8.01834 -12.888281 10.979443 20.552162 -13.845397 6.656509 1.9555253 0.6942406 -9.633241 2.3635166 12.809824 -24.78349 2.4944541 -6.9548726 -7.2852726 0.083164185 -20.177395 -11.46829 13.591876 0.29730082 22.908844 -11.720128 -14.63084 0.4505859 -11.768398 -6.2627616 10.208399 22.05073 13.927861 -5.5611615 27.519966 -2.0412834 12.029561 -2.982049 -16.540693 -5.2351737 -7.527043 -21.653118 3.8478034 0.6134598 3.993583 -3.3789587 8.198062 19.115467 6.6348987 15.516048 8.916105 11.709839 -15.385269 -0.24348858 -1.4790016 -2.6398766 -9.713004 -0.7977311 -21.038961 2.0923626 25.156319 8.698637 3.577455 2.8902466 -3.5982232 12.187744 -11.67119 2.6097388 -0.9180063 -11.427441 10.03525 -2.4018435 5.5784907 -9.781773 14.764664 6.439169 6.888597 -10.679791 -0.53858155 1.4068129 15.806846 3.242873 -0.4576354 6.3776717 5.826795 25.647999 -14.317365 2.524727 9.573367 16.52767 -5.008936 -4.8708196 -0.37856606 6.8415484 0.05910445 10.856164 12.351836 11.572878 7.3383074 -9.403398 -1.4800687 -21.397703 9.106466 2.2918808 -3.512124 10.153367 21.02321 -12.274753 5.0469475 -22.648989 -5.8379025 4.414434 7.77194 -9.860952 10.02137 12.953094 17.258522 28.050768 2.5446153 -7.161455 0.9540015 13.830854 -41.63243 21.989351 28.973475 -1.7462541 21.213385 22.366495 -15.8081255 -10.4662 8.788815 17.264614 -3.7494106 10.006713 4.224602 28.232288 5.863248 -11.19721 2.0530007 2.1672077 9.056189 24.072063 -32.11871 -5.964485 24.75607 -19.369568 0.26689845 5.0196896 -0.76150525 -21.785877 4.2843614 -9.050143 8.341635 7.0536933 22.7909 33.350765 -5.260937 -21.956802 10.768281 -11.176682 -14.247857 19.491245 -0.13401924 9.634528 22.247673 -11.023236 15.288867 10.923358 20.400293 -1.1061646 5.7522445 -3.3195086 -0.06372519 31.937237 8.807448 -18.655643 -19.994932 2.1256285 5.751731 -10.544508 -3.3016837 15.111679 7.534327 -8.170328 1.8008997 8.648547 15.349706 7.1389394 28.643108 -1.2981547 -3.737536 1.8105642 4.4888544 7.2420917 12.300572 8.963294 5.3220043 -11.487064 -0.6094658 6.7154107 4.4836483 8.465061 -10.08049 1.7974255 -4.158554 4.749582 1.823612 -10.460965 0.11075473 10.383055 -18.423832 0.21750034 -2.1260085 -5.6113696 -4.742317 20.52427 -6.8004174 -7.710209 16.002195 -12.964396 8.067689 -35.682365 3.8171859 -14.237108 -1.3928587 -9.338069 11.765418 8.687255 7.2198534 -7.5632677 -13.530195 6.3106337 1.8381585 25.082594 -3.989851 -14.336656 -5.2071075 -3.0235696 -2.632319 6.818924 -7.7488647 5.204981 7.3630786 0.2896346 -1.3077514 -6.194481 19.843752 12.72912 3.0713723 -0.22422214 1.9459802 5.947418 -6.668109 14.992067 -12.60917 -15.029584 -10.863977 8.493281 -11.409423 -3.9947498 -11.115268 14.438526 0.7650176 5.7262287 -10.69138 16.284117 -7.260907 -11.583898 -4.7966533 5.484988 4.0218315 3.6062162 26.878366 -5.132986 -7.532751 15.630564 -9.315272 -8.714571 2.1404345 -9.624584 -0.3464189 16.976864 11.467034 5.8628745 -8.774319 12.46027 11.175554 16.17701 6.412654 12.591041 -4.231655 12.161045 -10.646731 3.8115225 4.8859887 6.0886865 9.53311	1-[(9Z)-octadecenoyl]-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (9Z,12Z,15Z)-octadecatrienoyl respectively. It derives from an alpha-linolenic acid and an oleic acid.
11116543	-2.0989876 4.965576 -0.5439484 -0.55326444 -1.1918375 -5.391546 -2.1844184 0.28362635 3.008438 3.014176 -0.11476943 -2.361288 -1.7889931 6.2062063 2.172911 0.47639066 3.350284 -1.3486732 -8.651397 3.4861703 -2.134605 -6.789496 -2.9216228 -2.0736153 -3.0684977 1.5773757 0.7149101 3.9758725 0.36389083 -2.518073 0.0270169 -1.3148043 2.0329235 3.6051416 4.7342114 2.3642728 -0.73476726 2.370758 -0.823578 0.75491375 -3.236298 0.057550192 1.7410253 -0.639793 -1.1343766 -0.56341183 0.96099067 0.8103826 -0.98291427 6.079252 3.1334648 -1.1919086 3.7528687 -0.17707312 3.4904008 0.608824 -1.9769264 0.8590561 -0.83818066 -0.7195099 1.2829701 -3.117285 -1.0170861 1.4923017 -0.9146076 0.095318235 1.017426 3.5070474 -1.3858476 -2.7888613 0.6474321 2.3173244 -2.628674 1.0326358 0.43788254 -2.1275272 -3.5087066 4.9845095 1.2585866 1.091661 -1.0803695 -2.7414055 0.79216635 -0.061777487 0.6952007 -0.5824899 4.0941696 -0.14975592 4.68699 -2.4849184 -0.3762161 -0.34742403 1.0227941 -0.015232898 -1.0606734 0.09897755 2.7065902 2.2118993 -1.8798088 -2.0317135 2.1188998 -1.5378408 -5.9232445 -1.2432497 4.48796 -0.034890644 0.33497256 1.2895873 0.38028154 0.8736613 -3.465636 0.33278197 0.68446577 -2.1543999 4.7708735 -3.1153502 -0.9686708 0.26810542 2.9819622 2.7593994 3.1113226 -0.19250749 -4.9378347 -2.173487 1.8127116 -4.8141737 4.809635 3.294584 -3.3603454 3.089176 1.8109443 2.906794 -3.770949 1.8389934 7.8182077 3.4501648 2.9379337 -0.92252135 5.677044 5.42146 -2.230248 0.89649266 -0.05633235 1.3378953 5.858137 -2.9269118 -2.9604175 3.294099 -4.224038 0.8819867 4.1972766 -0.81579375 -6.728845 1.1205184 -0.7834942 0.7832076 7.2458787 1.9736638 4.3753443 -2.5139966 -3.7842202 2.538787 -2.3017812 -1.2274784 0.9080597 -1.2796909 8.188566 0.79356307 -4.3116727 -1.1017973 1.7858214 2.7140503 3.2166946 -1.0927136 -0.26860055 -1.1637703 2.5139906 3.2288194 -0.20620948 2.1241755 -2.3169198 -0.4993655 -5.482419 -0.902833 -0.04160501 -2.924399 -0.14661878 -0.05315882 0.7560297 -0.5651555 2.5763454 2.418937 1.6138692 1.6936142 -0.12922898 2.4691868 2.0682619 -0.61437225 -0.026936136 0.4398548 -0.43212378 -3.359968 1.3449395 3.7120776 0.59062004 1.2486652 0.476479 -0.9002393 2.2589123 3.034406 1.8150315 2.262643 -0.15051271 -1.9701767 -0.8766209 0.7974394 -2.2010028 1.3696475 1.7618198 -2.5699854 0.024250273 -2.822836 -0.82787985 3.6156745 -1.3007002 -3.9763138 -0.70861304 0.30559152 1.1587396 -2.4761164 1.1376305 1.2480595 2.5549095 -0.30801037 -1.3609579 -0.38629708 2.7025719 -0.59566534 -1.7667001 -2.0708067 -3.2702456 -1.2860551 -2.6277564 0.4790188 2.6462502 -0.7405212 0.11021121 -0.2820347 -0.37160122 -1.7759916 2.3916948 1.3793545 -3.0049317 2.9276793 1.4065964 0.87433964 1.7879298 -3.4777167 -1.4170297 1.5061023 -2.8562748 -1.8121986 -0.8497589 0.7905649 -1.2802181 -1.041674 2.791483 0.21799114 0.66068065 0.24931939 0.7721303 0.9432938 -1.2734939 2.2890208 4.284789 3.3239954 0.29413867 -0.38374197 2.7443027 0.83846796 -2.2019522 -1.7137578 0.295377 1.0438114 3.6965656 -3.8322525 -2.4298656 -0.69636834 3.1676595 2.460091 -1.210141 -1.2791533 6.2484856 0.6986145 0.67337126 -4.99587 3.276883 -1.7513677 1.8025703 2.2641892	Valienone is a member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by hydroxy groups at positions 4, 5 and 6, and by a hydroxymethyl group at position 3 (the 4R,5S,6R-diastereomer). It has a role as a bacterial xenobiotic metabolite. It is a member of cyclohexenones, an enone and a tetrol. It derives from a valiolone.
5281976	2.164136 7.2961287 0.07988639 -1.4721622 0.373045 -6.5747447 1.7304213 4.294021 1.735233 4.213913 5.329798 -2.933449 0.29588497 3.5361001 1.6066629 -1.7522013 3.040017 0.5520488 -9.164707 3.466229 -2.8360088 -5.322514 -5.6023955 -2.7302036 -5.1385193 -0.3949076 0.011209995 6.581714 -2.4672577 -2.2523184 -1.2785825 1.3121107 1.5882375 1.9056522 6.9771686 2.7920883 1.2542567 4.0977464 -0.82783765 -1.9692966 -1.6345338 1.7677621 -1.8362603 -4.764881 -5.406877 1.7686865 2.6318986 -0.025643561 -0.40691298 0.9406701 6.1777353 -2.174473 3.447933 3.8362596 5.394181 -2.101459 -1.9203023 -0.6734395 -4.108459 -4.7966905 2.1167743 -3.3207557 3.5883677 7.1216497 -2.1043355 1.8337648 0.83865625 -1.5337214 4.5369244 0.7308811 1.5705466 3.9151816 -7.6728873 3.1019099 0.37943324 1.0216804 -5.9193277 3.5772762 0.4997158 -1.1235309 -1.8268409 -2.063752 -1.7400695 -0.2563218 -1.0164826 -0.24483562 5.0298324 0.388501 5.0856857 -1.7341673 -1.2500294 -0.32381693 3.7885273 0.090115905 -2.137612 0.8384896 6.351356 -1.6479592 3.973759 -0.44749618 5.375303 2.5085204 -5.5946436 -2.86172 -2.283103 -0.688536 0.08414425 -0.19332978 3.6186924 5.556812 -4.251553 -1.3241718 -2.6863244 -0.28661704 3.7842174 -1.5910586 -2.6641548 -0.49290547 2.861994 3.4925623 4.852219 1.3900175 -6.464699 2.1190197 1.5065007 -6.3615704 6.7560773 5.526046 -0.98088825 6.024174 2.300964 1.8846049 -6.8022633 5.226531 8.59095 -0.20931849 5.170597 1.3077002 9.595536 5.0468326 -1.6101713 -0.0119848475 -1.4993231 3.878094 7.0559053 -9.601344 -1.4753388 7.370676 -7.1219177 2.9690137 3.0789416 1.2921629 -9.148335 1.0427271 0.4819648 2.693491 6.9395485 8.39075 7.613158 -3.211094 -4.8433757 1.2121166 -6.9297853 -2.0645957 1.24076 -2.6940067 7.675589 2.2838025 -4.8883095 -0.6378392 3.89615 6.342918 3.0620332 -1.5523438 -3.2704108 -2.4424686 8.893338 4.021242 1.6068739 -0.11663245 -2.3871045 -0.7144291 -3.7806296 -0.52810395 4.170274 0.6994218 2.1580443 -1.6546786 0.14499061 -1.676473 1.973336 6.440872 3.783431 -2.204641 -0.950147 3.312924 4.7346697 -1.4216485 -3.3080254 0.72864974 -3.9472158 -1.7284299 5.231828 4.911572 2.7521775 1.6944791 -0.01954335 -0.46860188 2.9343107 5.00789 0.07182096 0.74408305 -1.5263016 -1.8817568 0.17944853 0.26253563 0.016353771 2.901645 7.3881593 0.018047191 -3.1735816 0.6546274 -2.1040967 3.6105325 -3.470636 -1.9264879 -2.9675035 1.8720717 -0.20726143 -0.30920792 0.19324048 3.1378503 -2.1037986 -0.36516657 -1.324177 -1.311047 3.5031786 -3.2227943 -3.429354 -3.7805316 0.5324238 1.4987954 -0.1740888 -2.608662 3.7621636 -0.13689563 -2.2937047 -1.0729525 0.7462565 0.93613243 1.8805561 0.46623227 1.047016 0.2865908 1.1230171 0.7030914 -0.43156716 -6.03703 -1.6031426 0.8144303 -2.233551 -3.941286 -0.64342976 -1.194159 2.764244 -0.43899667 3.2923863 0.07982838 0.94137836 -3.101898 -0.97585446 2.3390644 3.2375567 -4.3838787 5.176136 5.832469 -1.8482039 -5.9317718 0.90415806 1.8240069 0.6124722 -0.64592665 -5.49427 -0.89097285 2.5952682 -4.9081078 0.8478954 -1.4794081 3.491267 0.4535765 2.7361975 -2.8456678 3.144853 -0.8974056 0.39278692 -3.3638527 -3.2054088 2.9599802 3.8154504 3.5785043	(2E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate is a prenol phosphate comprising (2E)-4-hydroxy-3-methylbut-2-en-1-ol having an O-diphosphate substituent. It has a role as an epitope, a phosphoantigen and an Escherichia coli metabolite. It is a conjugate acid of a (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate(3-).
7123	-2.1630783 3.3487759 -1.9604282 -1.524066 0.27931154 -5.705575 -4.082008 3.0497465 -2.7862494 1.9334509 2.7247434 -3.6544747 0.5581233 3.1390417 3.2453148 -1.0139976 1.6749183 0.78323716 -5.0519276 2.9229965 -3.2914422 -1.3519402 1.0265546 -4.4279532 1.6459713 -0.7601798 -1.6432979 4.0259943 -2.0004447 -3.6899228 -1.3283119 -1.6669306 2.468142 2.315394 -1.0803871 3.5607975 2.128317 1.0556787 0.40133616 1.5027207 -2.3345253 3.1046684 1.5694962 -2.945583 -1.2080557 -1.3274913 5.4648685 -2.1239452 -1.7534647 2.0226073 4.476522 0.15985669 1.7015219 1.9330335 -1.185844 -1.2249027 -3.3085246 -3.603368 -2.7100384 0.44959903 -0.35278767 -0.555575 -0.38435614 0.5343181 -2.1280806 1.7227253 -0.67652106 0.08451466 -0.8817489 1.7553523 0.8213495 2.1188586 -1.0565343 0.66447526 -1.7902083 -1.153771 -3.1046271 3.073471 3.3907142 4.445525 1.9881661 -2.3599906 1.1003151 -0.6960923 -1.3178978 -1.1191548 0.2813064 -1.3537114 3.5315564 -0.76930994 -0.89977276 -4.546927 -0.59003353 1.5718375 0.8576403 0.4534099 0.1200216 -0.9217718 -5.302613 -0.3578276 -3.2298415 -2.3831227 -2.7528005 -1.5111088 1.9068372 0.11560528 -0.14652792 -3.6573732 1.0273035 0.36700642 -0.88215554 -2.545828 -2.7136643 -1.7231207 4.293924 -2.3186758 3.0759513 1.2743641 0.46110713 3.9118752 0.17252196 -0.9606467 -2.806189 -1.3566499 5.212648 -2.930596 2.2737908 4.4357543 -0.016676985 0.37963113 3.1419184 1.9023159 -5.066654 0.3099087 3.6896229 2.5358613 -2.4550989 -3.9912832 0.5511137 3.6557703 -1.5312917 -0.32406065 -0.5439402 2.489452 6.507936 -3.8384242 -1.0305115 0.72823906 -4.095015 1.8012402 6.3296185 -4.3021836 -7.4315367 1.4137789 -0.6723881 0.16425252 2.3135881 -0.8279434 0.51510024 -5.0820503 -0.49101532 -1.5553813 -1.8922615 -1.498285 3.6195416 -2.4151492 6.2063966 2.0487285 -2.788834 -2.7801278 0.07829646 -1.9955137 4.0107856 -0.23821847 2.5037963 -2.2117357 3.26546 0.18928209 -4.0448046 -0.31276107 6.0333247 -0.8091426 -4.351169 -0.37561822 2.5238993 1.0927795 -5.2695413 1.3521317 -2.0402236 0.21038473 5.653846 -2.4142041 -0.11464386 -1.0993341 -4.443108 -1.9393394 3.3044212 0.30222598 -1.1665676 -1.4996877 -0.23377514 -6.589002 0.8759697 2.6649156 -0.14956768 1.3796816 1.9977072 -1.8568882 4.7791348 3.0323472 -0.77024126 5.0383005 0.844672 0.6643167 4.323483 0.9512207 -2.2985148 1.5175595 0.410528 -2.3978446 1.703496 -4.4639993 -5.752898 -2.3384066 -4.666809 1.0102204 3.3908875 0.08177383 1.004261 -2.050091 1.7383707 7.0308657 0.7670941 -1.927195 -2.0178294 -0.087471366 -1.9463722 0.7837607 1.0183575 -1.0532012 -0.095510334 -2.9637392 -2.7101605 0.59786415 -1.5823938 -2.6713197 2.9241264 0.5082152 -4.1883 1.7013066 2.319859 4.2877827 2.8025334 -1.2264507 -3.425678 0.612373 2.9329848 -2.0941043 0.7374364 -4.596367 -1.4957452 -1.9440308 -3.529585 2.3866014 -4.729071 -0.98949385 -1.2377621 0.4901957 0.45284066 2.6380613 1.3333809 -0.90976554 1.5509671 6.2946124 6.6750636 -2.683295 1.6816361 3.838618 -0.33982912 -0.09814966 -4.6310716 -4.409982 -1.7476256 4.6857777 1.8688581 -2.4722173 3.2408607 -0.95130056 2.7789059 -0.57044953 1.9497164 0.45483312 3.8493764 -1.7179015 1.0518272 -2.8633533 1.2260026 -0.45955372 1.7012908 3.5236425	2-naphthoic acid is a naphthoic acid that is naphthalene carrying a carboxy group at position 2. It has a role as a xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 2-naphthoate.
54389248	-1.0134155 3.6342914 1.2724 -4.4816027 -1.907661 -7.930984 0.46280932 1.1364963 -1.707639 2.0464668 3.2211375 -4.02294 0.19618313 -1.8755429 -0.34978363 -1.7487911 -0.07735122 -1.2996966 -6.9768887 4.1259346 -4.277136 -6.11213 -3.2527564 -5.5897074 -1.9280689 1.719867 3.8886275 3.884747 -2.089208 -4.873987 -0.5246995 -3.620238 -0.30727062 4.873933 3.221731 4.3390636 -1.9933586 4.1915336 1.0277001 5.3398733 -0.89757884 -0.2286844 0.4482561 0.4850036 -5.0991273 0.3270782 0.29726535 2.6178231 -2.369007 6.131691 4.7045064 1.403831 1.7366114 3.5880992 4.6347795 -0.33556497 2.3225417 2.5310717 0.31678662 -1.6446755 0.047492936 -4.2594204 3.8799129 4.7913675 -4.7008576 2.6871326 3.6104321 1.4645141 -0.6942545 0.9396513 1.5848461 3.4403968 -4.2881727 -0.22811677 -2.6472461 -0.96610594 -4.4293504 -0.11529033 0.33255795 2.4809284 -5.6549225 -2.5660427 -1.1955289 3.6599343 3.69033 -3.5953004 -0.12967366 2.5864055 4.2225404 0.60627264 -0.2715798 0.27246064 -0.6402116 4.258244 -0.63070756 1.1690756 1.3313348 -0.50435686 -3.083551 0.2824129 2.1753542 1.4141821 -3.321086 -3.7074583 -0.83582836 -2.1408198 -4.126963 2.0538845 -0.23317952 3.5276897 -3.546347 -3.0343463 -3.9536345 0.60802287 0.6018979 -2.5800917 -0.52385 3.9302971 2.3071015 4.732177 1.3026623 1.6125569 -2.9344702 -1.8590775 2.4997303 -3.7742379 7.4821844 6.576331 -2.2324152 1.9158409 4.853377 2.1780813 -5.5449276 5.703221 4.990303 -0.34372038 -1.9186368 -0.42968524 10.187044 2.1223304 -1.6791393 -0.67892873 0.60315925 5.474275 8.31818 -8.024104 -1.9315203 4.1973147 -3.0033047 1.0671995 0.81886655 -0.14349408 -4.836655 1.9244828 0.738749 -0.05429813 4.6099935 3.4168591 5.9151363 -2.572243 -7.596311 0.91410226 -1.8013142 -4.216022 0.82475996 -2.8676796 7.609563 3.1859012 -4.6858172 1.3192807 -0.58768666 4.8648534 2.285101 0.5848253 -1.0962887 -1.4986693 10.162477 8.00622 -5.663166 -6.904812 2.118997 -2.047996 -5.3520174 3.2664297 2.7474265 2.5687053 -3.0413022 0.3363374 3.046004 3.1240883 4.877158 5.016881 1.9946378 -2.9697428 -1.3193388 1.2759454 2.647982 2.232576 1.8095787 -1.3092135 -3.4068117 -1.9640033 1.737247 3.8619425 -0.75938755 -1.468695 2.3737853 1.1726954 2.9455593 2.2463098 1.4263067 -0.2611063 0.49981037 -1.1449981 2.3848226 3.0051765 -5.6939945 -1.2643458 3.9661155 0.01372011 -0.6077442 4.249769 -2.8108537 4.2699757 -6.7622647 0.5079579 -2.2174253 3.9301212 -3.272799 4.0397425 1.7208366 2.498684 -3.8943439 -1.7210395 1.9500059 0.82444304 2.6049979 -0.04616717 -3.6671247 -1.3124466 2.2126415 1.4255751 0.14192533 -1.701559 2.4770072 -2.4047594 -0.33552346 -1.6499451 -3.7525632 1.3880045 5.2810454 2.5181267 -1.1101248 1.9869461 -1.1662301 -1.310693 4.8146043 -3.230289 0.49741122 0.36421105 1.0166597 -4.632042 -1.0426302 -1.3864686 0.49865073 0.9285934 4.382539 1.2435654 5.5651717 -3.948722 -0.37935096 0.035510592 1.772037 4.8563676 5.311034 1.8381568 -1.5392437 -1.3940461 -0.5900086 -1.0805612 -3.5231173 1.3952038 1.0955507 1.7122836 5.232723 -0.6924969 0.13441291 1.1374035 4.2106795 0.8021765 7.3339753 -1.6034298 4.920337 -3.7667763 -0.9764804 -6.1623936 0.16936713 -0.89457476 5.3203487 1.1375536	N-acetyl-S-glyceroyl-L-cysteine is an S-substituted N-acetyl-L-cysteine that is the thioester obtained by formal condensation of the carboxy group of glyceric acid with the thiol group of N-acetyl-L-cysteine. It is a S-substituted N-acetyl-L-cysteine and a thioester. It derives from a glyceric acid.
132282129	1.7400049 2.9554622 1.5736685 -3.3275409 -0.3329767 -6.9218616 -1.1569026 2.3016727 1.8965319 3.0486677 1.4503225 -3.0309837 -3.1678026 1.8778644 0.10168138 -1.2304859 2.123758 -0.5105504 -11.007151 3.4658089 -5.1736817 -8.104651 -4.2311234 -6.423593 -4.351641 3.9196696 0.9399654 6.484882 -1.3077859 -4.1538987 -0.06721315 -3.3079994 0.72430086 5.2236657 8.547715 2.0642233 -2.9380252 9.068526 -1.957033 3.1087484 -5.769085 -2.0520794 1.2673594 0.001629334 -4.0733633 -0.2554309 -0.5445206 1.5933859 -0.33429292 7.8852363 5.0781503 -1.2307619 5.6501794 1.63611 6.1223598 -1.1717638 0.029328287 2.0152152 -1.054276 -0.67355466 0.5070206 -5.0749655 0.06712278 6.9383774 0.3784665 -1.1779817 1.2889571 0.81213474 2.0296996 -4.324825 0.43830144 2.0434823 -6.0178785 3.264735 -1.0903053 -2.3706565 -6.0524745 5.5933304 0.16218796 2.232216 -6.7419 -4.4335675 -0.7009244 2.7230978 2.8183277 -2.0016994 2.759847 2.0475976 6.187131 -3.1633923 -0.33171582 3.0983815 1.7656709 0.24007617 -1.6818632 -1.0679495 2.8356423 -0.6657907 2.1362522 0.19295971 5.0407104 0.31148976 -5.219244 -1.8482718 0.09801823 3.989149 -1.0042806 -1.6635994 0.99897283 5.954296 -4.940075 2.695325 -1.339744 -0.27344793 5.965425 -3.569435 -0.47305912 2.1270335 5.303007 4.8287263 7.142233 1.4811492 -6.3796554 -2.1973085 2.7354436 -12.195705 7.6345377 5.4852743 -4.1167297 4.251848 4.0905943 -2.2650952 -6.946215 6.374555 8.696397 1.5736244 4.077321 0.54881364 9.632691 4.7881694 -4.728192 0.54190487 -0.09231709 3.84662 9.828374 -7.0336237 -4.649185 9.932449 -6.6739855 1.8291963 3.8723729 2.2237313 -5.51217 0.5737422 -2.6324039 3.1089122 8.806603 6.729585 10.69073 -2.4429233 -11.120415 1.2164924 -4.9330683 -3.1267998 3.1138418 -1.6188283 10.032188 6.8753934 -6.0757265 2.7241254 4.3985186 6.540084 1.2712436 -0.23032773 -1.4797615 -0.9308837 9.037044 6.10838 -4.4405274 -5.165734 -0.86709857 1.0291315 -5.7787347 1.3173324 3.1634674 0.19635409 -1.2112972 -1.7862452 2.158136 3.6200082 4.5163727 7.7355604 -0.11827896 0.6694778 -1.058031 2.9325373 1.1704054 3.4519181 2.7428887 1.3338404 -3.4685984 -0.2550654 4.0728097 7.038245 2.2378285 -3.1994388 -0.4934991 0.3070942 -0.5667617 3.284793 -0.56259954 -1.7081968 -1.8827381 -5.350638 -0.35595655 2.2727852 -3.0648522 -1.8190752 2.9007556 -2.300969 -1.3086492 1.3925511 -2.6862948 4.5980425 -8.390287 -2.6672516 -4.315468 1.2032409 -1.3008887 2.3038497 0.5037731 1.1545427 -1.3372672 -1.420351 -0.5620593 0.8354016 8.758987 -0.20148878 -5.034612 -2.0976565 -0.49350324 -1.5193188 -0.17337032 -0.89386356 4.597939 0.88833606 1.7106378 -1.257757 -1.8591499 0.15463752 4.722993 0.8887273 -2.3514137 2.7557728 2.1543622 1.7763038 3.8841736 -7.5655894 -4.04589 -1.0594857 -2.1153767 -3.7964754 0.05575709 -1.9159507 2.387807 -1.1835191 1.8674357 -2.1832454 5.785915 -1.7252029 -2.72795 -0.27895784 3.1563733 1.0829699 5.4612374 6.980943 -0.8291803 -4.587298 2.0166726 -0.15630259 -2.206444 -2.360122 -0.1721527 -1.6850574 5.107083 -3.0223424 -1.7701752 -2.342785 6.426965 2.2113814 4.6118655 -1.4225545 8.575917 -0.9856288 1.7442039 -8.2119255 1.2105149 -1.2744825 4.3227673 3.9721487	Oscr#14(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#14, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#14.
41077	0.92828876 1.1775748 -0.80179244 -4.5294614 -3.014485 -1.7896842 -2.0968049 1.4878247 -3.553936 2.7106185 1.8220301 -5.2077236 1.4132015 3.9940352 -0.5108439 -1.1670483 0.44904137 -2.5065784 -4.523371 1.0862142 -5.3782034 -1.1290705 -2.3126829 -3.6559453 -4.2241225 -1.3714948 1.3515154 7.0324907 -2.6506562 -2.164772 1.1906846 -2.7480202 -4.507094 2.2468188 5.3941455 1.5755737 -0.9071687 1.5317016 -3.376184 1.8453021 1.2939229 -3.6201346 -0.75115323 -1.2455212 -4.18526 -2.2369716 0.38102365 0.74317473 0.84216475 3.9683385 2.980832 -0.05361104 1.6872951 2.4693148 0.45747384 -0.37728217 1.5522848 1.5839483 -0.43971315 -2.4587939 -1.0469321 -5.139445 2.201028 7.668953 -0.048371017 1.2211912 3.3623574 0.87729824 1.7027626 -1.9510719 -0.10646021 2.3407505 -4.478655 -0.18356471 -1.2331822 -0.117903106 -3.2268953 4.1858907 2.8161995 4.444777 -2.5595725 3.4161894 -0.390296 4.1015177 1.6747205 -2.3199434 0.7808735 -0.66259885 7.2694173 -1.5733231 -1.8389668 1.5219238 0.5492763 -0.56592214 -0.5420805 3.6604319 -1.0177565 1.7632195 -1.4728981 2.746455 1.715445 0.11222124 -1.5881124 -0.4946354 -2.2355828 0.5894548 -1.8675785 1.1328859 -0.9190412 2.109479 -1.5637918 -3.430311 -5.3814244 -0.48984927 -2.1684449 0.18873543 -1.2444367 2.0774078 1.7494198 4.314434 2.2841136 1.971065 -0.9311044 2.1722975 0.031391732 -5.1369576 3.747895 4.2810035 -0.7853382 -0.86527836 5.974986 -3.7165785 -4.9486566 1.7629114 0.8899066 -2.155184 -0.9119426 1.3622468 5.9618616 -0.25044638 -3.6731803 -0.5814563 -1.9153526 1.7018272 2.5169656 -7.123622 -1.2974236 2.3687165 -4.088029 -0.02935642 -2.760966 -1.9893852 -6.6429944 5.3495135 2.619598 -3.2325752 -1.4682729 5.147052 4.292459 -1.0392965 -1.6505902 2.1508923 -0.77845263 -5.0517387 -0.36073616 0.8145656 2.000252 2.8813035 -0.375086 0.13100621 -1.4366477 5.1139503 -2.0964825 0.43667927 -2.3904216 -2.6997557 4.785075 3.4344914 -5.063655 -6.3673983 2.4192407 1.061491 -0.27673966 1.1352365 4.625056 0.9564482 -3.3309584 2.0235379 1.7030607 5.1243906 2.5339136 5.5473413 -0.9636771 -3.3114574 1.45625 -0.2870058 1.9034327 1.5943371 2.7168763 1.8823141 0.0046094954 0.5388265 1.9952582 2.9079897 -1.2817311 -1.9291166 1.4148822 -2.5567968 2.2073421 -0.08453226 0.44586766 -1.459701 -1.2458473 -1.701705 -1.3889015 0.35522607 0.322567 -1.2968601 2.292852 -0.2259295 -1.2631918 1.6064018 -1.63523 2.0323148 -7.611376 1.6367128 -2.7226107 1.5130805 -2.601224 3.5957446 1.5601606 0.59946483 0.23631313 -3.2194262 5.2923207 -0.78536254 3.1014507 -0.82855827 -1.7220101 -2.4163704 -2.4031332 2.9010515 4.0969815 -2.80053 2.1275697 2.1395693 -1.9021283 -1.6491859 -2.5339446 0.57368016 1.5659614 1.580772 0.7787367 0.7514052 0.26282158 -2.3640184 1.7271094 -0.35743147 -1.2673433 1.4482701 1.6434348 -0.06509322 -2.2363963 -1.8275496 1.1737394 3.1172457 3.075786 -0.06398156 2.5533597 0.23428124 -0.8667133 -3.895735 -1.6838752 0.61981785 2.7980382 -0.24998891 2.2903624 4.05075 1.6968203 -2.9436846 -6.0339074 1.5078177 -2.9012153 3.0174847 3.9397845 0.07796782 -2.975988 -0.7355695 2.8347697 2.056242 3.87433 2.6141593 3.80658 -3.4900892 -2.156276 -3.9798286 -0.6143464 1.4903561 -0.7431982 1.923693	4,6,8-trimethyl-1-nonene is an alkene that is 1-nonene substituted by methyl groups at positions 4, 6 and 8 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a 1-nonene.
506057	-1.2352631 3.7136393 -2.7269735 -2.0735943 0.11770056 -5.9836707 -2.7576394 3.3035207 -1.6888659 1.9523847 1.8625193 -4.22656 0.28000182 0.6953737 1.0173178 -1.8312471 1.6116505 0.07534597 -5.12865 2.621661 -1.8595912 -2.2388194 -0.47773457 -4.173115 1.3537569 -0.6340901 -0.555156 3.2943633 -1.7609822 -4.141549 -0.8230117 -1.4955925 2.1635973 2.942102 0.06427573 2.8968258 0.96800786 1.5110638 0.8953397 2.380514 -2.7842388 3.2974832 0.49930543 -2.846584 -2.2103407 -0.9904413 2.6908739 -0.8223722 -2.491567 2.3040771 4.0536456 -0.030425802 1.0544884 2.2687001 0.2690688 -1.236391 -2.2669466 -3.9746766 -1.9814361 -0.2025004 0.5720788 -0.9369215 -0.07306315 0.13994539 -2.9687235 2.8349333 0.77877724 0.76300174 -0.9745484 2.167339 1.7636064 1.2637254 -2.3003514 0.2520945 -1.9550166 -1.643578 -3.1183558 0.95226705 2.6325383 4.6333513 0.2054939 -3.4600585 -0.6422066 0.6032276 -0.15998599 -1.526773 -0.2763165 0.015966631 1.5188124 -0.1166199 -1.5159436 -1.9403073 -0.44455227 2.194414 0.14117949 -0.40362197 0.9108757 -2.117728 -4.0983677 -0.91352385 -0.69217604 -1.6628511 -3.3662748 -1.2419051 1.8492223 -0.28100747 0.1340859 -2.4661744 -0.3992672 1.3729267 0.072755374 -1.7140135 -2.3515608 -1.1351783 4.189768 -1.8521667 4.55865 2.033704 0.41156062 3.3085904 -0.1854688 -1.3952974 -2.0781488 -0.76821977 2.2927895 -1.7752883 3.2301204 3.4419992 0.27216572 0.9074123 3.8576653 1.902091 -4.739003 2.3032238 2.9247227 1.5661517 -1.8456504 -1.6119989 2.8921702 3.2775571 -0.22445984 -1.0629587 -0.34305552 1.1230959 5.0507026 -3.771272 -1.3784047 2.4145174 -3.8345697 1.4610252 4.1750493 -2.3016813 -4.69631 0.6946308 0.29843128 -0.18767412 3.6977084 0.18578033 1.2066016 -3.4551606 -1.8944054 -1.4788997 -0.53485006 -1.6404823 2.8907366 -3.331327 6.38126 2.293011 -3.7419338 -2.2135336 -0.16752866 -0.5944389 3.8506625 0.40134346 1.2182411 -1.4794912 3.1661134 1.3971927 -2.5642328 -1.1327944 4.1834083 -1.4204649 -3.8223214 -0.5922928 1.4752431 0.4439606 -4.0511165 0.5740646 -0.07916771 0.3189593 5.270415 -1.0042326 0.11400353 -0.14772919 -4.2460656 -0.65953916 3.5276554 0.65298605 -0.01696808 -0.9032871 -2.5808578 -5.220988 -0.55015045 2.9771647 0.18359998 0.7588437 2.9064608 -0.32521477 4.002005 2.945242 -0.72850984 3.9176803 1.1668057 -0.5782637 3.8063276 1.1282732 -2.2050478 0.8520564 1.508162 -1.4374883 1.1270162 -2.4198809 -5.4357014 -0.17921777 -3.9150743 1.3851626 1.1813056 -0.5848613 -0.051184386 -0.6498021 1.0126636 4.811834 -1.3756723 -1.5052272 -1.1317673 1.2073333 -0.18040998 -0.5496981 0.131736 -0.9195684 0.5367661 -0.8590948 -2.4625318 1.4293522 -2.0303237 -4.149757 3.0014684 1.3041697 -2.4336946 0.8580115 3.5033627 2.4883847 0.66715354 0.54099876 -2.2142596 2.0111814 2.31127 -2.018858 1.1814942 -3.8571677 -0.8699081 -2.5158477 -2.529709 0.5741993 -2.6884842 -0.4279564 0.021721229 1.7402551 0.8972249 0.52736974 -0.27676564 -0.18536757 1.7753452 4.789352 4.210401 -2.220898 0.80844635 2.4863806 -1.1037784 0.45621464 -3.4927592 -3.1376317 -0.30992308 2.072838 0.72887003 -2.5121303 2.159284 -0.31220752 1.5071716 -1.5016373 2.5296566 -0.287571 2.8692722 -1.2914703 0.53710115 -3.0014684 2.1494107 0.030615546 2.3167963 4.4849715	4-carbamoylbenzoic acid is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of terephthalic acid with ammonia. It is a carbamoylbenzoic acid and a dicarboxylic acid monoamide. It derives from a terephthalic acid.
52929834	0.030421231 6.668982 -7.452743 -20.365477 -10.064533 -6.5338264 -10.20325 10.363341 -9.191132 13.983915 13.750992 -15.465437 13.592668 12.499207 7.494655 -16.24659 9.089186 3.205917 -26.281359 -10.967823 -0.58367646 -10.672578 -7.079751 -21.786894 -6.6143785 -2.4022675 5.2076235 34.89257 -11.857972 -15.2457905 -4.0257263 -0.8434813 4.5758257 5.8843617 17.873945 13.316067 -1.8340697 9.791564 -0.081031665 1.0764985 12.237506 -8.571239 1.1543033 -18.063192 -17.345074 3.592817 2.8048258 2.1146894 -1.6426259 11.542043 16.773422 -6.3293166 16.091019 20.128204 7.353722 -6.605625 -6.4630327 -9.928814 -2.7178278 -11.586249 6.9037023 -12.662064 -0.8253597 21.580013 -9.04699 9.001696 5.45725 -3.1025403 12.0803795 2.7280624 10.358946 8.013788 -21.73304 3.1019385 -7.444026 -0.3739085 -14.226043 11.01408 13.7216 -1.1578386 -11.765938 -0.62914777 -3.0424604 11.254474 3.0647266 -0.40539724 4.1994243 -7.253503 18.780205 -7.5636797 -3.6419406 4.411372 17.402575 1.498113 -0.23181489 1.8674713 9.5773325 1.8703389 3.1395528 -0.29148018 2.5511515 -4.751467 -17.771936 -9.591446 -5.761793 9.755387 -1.4549533 -4.801093 10.64569 8.622433 -8.447206 2.3309386 -24.9209 -5.348913 -3.3971303 -8.954272 -6.222916 6.8772564 12.117333 27.376558 19.300371 3.0108097 13.070023 7.064054 7.128071 -32.227116 19.50242 19.146545 -3.2398562 15.75619 17.525766 -6.342033 -21.132074 9.199626 21.225689 -2.4323044 -3.2542126 5.2023816 35.615177 20.356607 -17.325432 -0.16263199 -5.217818 15.773588 15.307155 -46.317257 -7.4740376 5.2895684 -28.534334 3.9785395 -5.742901 -5.394119 -38.101673 15.5788555 7.193136 -6.0745664 12.702404 22.743628 28.225363 -16.223736 -26.160742 9.313933 -6.54034 -19.642326 8.925646 -2.4598355 6.5436316 22.048862 -13.229068 3.28925 6.184106 18.573202 -1.1129853 6.916263 -10.927366 -9.213053 24.897192 17.29757 -15.704401 -12.445234 5.6329784 0.23915005 -17.434967 -3.3342505 17.398977 5.7245083 -15.268472 7.366983 1.0052425 6.351442 3.3744981 25.691782 6.798447 -9.647584 -1.1333148 0.24890271 14.484063 0.9714815 5.416222 9.2337675 -1.9173174 -4.816615 9.509758 11.574954 -2.6380608 -4.3474107 5.7683096 -11.414087 9.661504 0.44787374 -11.582965 13.438205 3.22014 -15.901974 10.659584 -5.164497 4.478147 0.06298589 15.335853 -5.7376237 -0.18608472 12.750819 -16.045376 7.626468 -30.637497 11.582365 -2.0081036 2.6602757 -0.5290585 2.8462214 4.6138945 9.154112 -6.2037706 -15.587416 7.8775005 1.7787224 6.8885064 -10.533875 -5.8900504 -15.749138 -5.3318696 2.6467283 -3.4915771 -7.4534273 -4.903642 4.4209967 2.8947647 -1.3703601 -10.356725 16.425035 8.616106 1.3804286 3.3648546 1.9514308 1.9555988 -7.126269 14.271018 -12.949132 -5.2951136 -9.618935 -3.0453682 -23.36765 -13.242841 3.5138328 -1.0185554 14.969936 9.073586 7.21141 8.460563 -3.1188047 -8.680486 -6.7967033 8.674166 13.573268 5.0913105 12.084339 1.6983724 7.0014567 9.77125 -4.0205717 -27.654024 14.617986 -15.060282 1.0485535 15.968133 -3.7049212 -2.2958093 -2.9307866 24.825712 15.365125 15.931043 10.304512 15.005612 2.8149383 -0.50453067 -16.626135 8.3701935 9.105922 4.7832937 8.870955	Beta-dihydromenaquinone-9 is a member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated. It has a role as a bacterial metabolite. It derives from a menaquinone-9.
159325	-2.6994789 8.972201 -2.8142183 -0.063326895 2.4511483 -5.741706 -17.564955 -2.5240402 -8.841713 11.231615 15.6320305 -8.170775 -1.6033798 16.108912 -3.7496998 3.3740869 15.479449 -4.766979 -18.13079 12.352684 -19.324656 0.95676374 6.364305 -12.541733 -9.284601 -0.8857917 1.8700887 11.745291 3.1245215 -4.5841637 -5.42143 3.4770913 4.5932736 13.936776 -1.8056291 3.7699373 15.967663 5.852439 -2.5790846 -0.82154334 -8.581753 -0.6195179 0.7076386 -7.1540933 -9.245265 -8.155493 11.046469 -8.969059 3.9740052 1.4274511 10.297404 7.2208543 11.3684225 -1.2990178 -1.7175624 6.022496 0.8541434 -11.796033 -9.064496 -5.4615 4.5655036 -0.5090801 0.39667076 6.734436 1.2056525 1.377179 5.6902204 0.10167959 7.8716826 4.314856 -6.127156 8.173212 -0.9008366 3.7555244 -6.4098864 -6.5283318 -1.9229915 8.2820425 17.528791 0.34622517 12.168648 -3.8253071 -1.0482575 1.5884362 8.018092 -7.9970074 3.9294906 1.9643787 21.16431 -1.336533 -11.725877 -14.846226 3.2882903 1.5784386 -0.028093174 4.749805 8.5135145 -2.0041757 -4.6809764 5.9043493 4.5248604 -5.3731694 0.8117181 -1.8577863 -5.7590866 9.3951235 0.83493453 1.9910687 -0.05854097 13.566848 -11.233811 -3.5300663 -3.453072 -5.982608 -1.7670109 -7.446039 -8.806486 5.1512036 0.9771857 3.7345994 11.472794 -10.063438 -10.879272 -5.636299 5.4507027 -15.718072 18.33527 14.988094 2.7765098 12.154086 12.364932 -8.947096 -22.329494 14.469608 13.223249 12.406673 0.6834798 -5.7172365 4.853666 5.0583797 -5.523062 5.7893763 6.7264814 12.232016 18.3235 -22.025251 -9.000306 11.669557 -12.163254 8.651652 5.104995 -12.717129 -9.693425 9.296181 -6.0571375 -4.142424 10.191991 10.8329525 5.9186897 -7.7447352 -4.045073 -2.5928552 -9.560383 -2.1017365 -3.7484388 -6.853192 22.371286 3.1403437 -10.082176 -4.4244976 -2.5486941 1.1804706 17.12066 2.1311169 15.493251 -13.933794 16.42043 5.7728252 -8.296249 4.897168 17.78819 5.11095 -4.807981 -4.758653 15.980005 -0.9278592 -15.611541 6.1585355 5.019375 7.308213 21.733418 5.655357 1.0848916 -13.579302 -0.774595 -2.7237787 6.056925 -2.150145 -4.588682 10.927615 6.470742 -2.7557347 2.4868858 3.7349553 -2.0962834 5.086647 -6.322584 -5.315107 7.920847 8.665686 -6.1996856 8.837135 4.0439467 5.720133 13.909603 8.78458 -8.432723 7.3383427 -11.236165 -2.9579394 11.090363 -12.769587 -13.373947 -10.658339 -14.505955 -3.708421 3.48421 -0.2553486 4.0848894 -3.3030527 11.814379 24.475924 3.945271 -6.9366364 -0.8630521 10.442004 -1.7602689 7.797062 2.5260677 -2.2006855 2.6210964 -2.7110565 -3.1379945 12.705507 -2.3951287 -2.9095693 13.144416 7.3415256 -15.326741 0.77140385 6.1735497 17.506075 17.107647 -2.8777974 -14.923562 2.1303298 6.0657873 -13.762338 1.4304928 -8.363494 -2.9655185 2.6384442 -9.013809 0.0048009157 -10.877583 -6.4800777 1.3835633 -2.1459084 5.10155 5.000496 5.1034174 -4.817237 9.9263525 9.942115 27.984594 -9.725124 2.2720227 2.6894362 -1.3727261 -6.3022733 -19.76336 -4.3425665 -18.150103 9.965435 9.794344 -1.8908248 -0.7150671 -14.597756 1.7038242 5.7386475 9.530014 6.877068 16.807976 -7.429872 8.73307 -16.04555 0.12753281 13.556932 4.8396597 9.192429	Torcetrapib is a member of quinolines, a carbamate ester and a member of (trifluoromethyl)benzenes. It has a role as an anticholesteremic drug and a CETP inhibitor.
23615271	2.0371554 5.786755 2.3777032 -1.8319533 -0.4806618 -7.4039493 -2.329956 2.251901 -0.92065907 3.143564 5.7374 -5.0373325 -0.3281858 1.5576713 0.25777808 -1.4259306 -0.05432695 -0.9362104 -8.1494875 3.690705 -6.1557016 -5.737689 -4.5956383 -4.4197655 -4.612459 3.2005517 0.82688105 5.003976 -3.8400366 -5.43396 -2.428322 -2.4476452 -0.8243648 4.431596 4.6793447 4.1806116 -2.3411787 4.8662233 -1.8398451 3.6160831 -3.354232 -0.6677232 -0.33081943 -0.3068635 -3.966951 2.0051622 3.0826292 -0.57758904 -2.7808745 1.1102409 6.2977066 -0.7567835 2.859986 3.090183 5.2227874 -1.2607193 1.5968642 0.3310304 -3.3012877 -2.3822265 -0.32665095 -4.880569 2.6032963 5.6025453 -0.8311666 0.5649366 1.9064078 0.807584 -0.37186074 0.26790312 1.5526004 4.221132 -4.4287653 0.5162209 -1.8664755 -0.2700874 -4.940658 -0.33956605 0.42915645 1.6767277 -3.1258264 -2.6109965 -1.1615345 0.90875816 -0.01476755 -2.7507937 3.3535202 3.6328597 4.441316 0.48777312 -1.3174248 0.119278565 1.4217483 1.4849823 -1.4857888 3.3440568 3.2372048 -1.1671373 0.38004184 0.99556035 3.787382 2.461799 -2.945787 -2.7174664 -2.168166 -3.0261981 -2.1619568 0.9790233 1.0933914 4.685324 -3.053084 -3.954259 -3.3285913 0.3534331 2.6516852 -0.06483629 -1.6747485 -0.36814052 3.211358 2.131872 3.6517959 1.3683983 -6.8315325 -0.46121833 1.7768974 -4.2499638 6.717996 5.762521 -0.53556997 2.969439 4.188891 1.6500667 -4.3253884 4.5933795 4.418601 -0.8854396 1.9764361 0.42960274 7.4299545 1.5259919 -0.98958623 -0.53897643 -0.82387555 4.4086227 6.8250856 -6.3131547 0.18840963 5.441216 -2.0523424 1.4798117 1.0415468 1.5929097 -5.531901 -1.070402 1.5583541 1.0450002 2.9678683 5.0362844 4.825905 -1.4503288 -5.313385 2.5639226 -3.1258528 -3.589192 1.1561185 -2.6855085 5.826128 1.9083511 -4.29523 1.8723513 0.56798685 4.706033 1.6363468 -1.2391939 -2.0971527 -1.3168534 8.28412 5.203954 0.56478405 -5.510078 -0.20462477 0.468705 -3.7098365 0.25688705 1.9431733 0.51069593 -0.6474482 -0.8517618 3.1287909 2.4341958 2.72778 6.0552573 1.2367461 -2.5056548 -1.6614386 1.0689058 2.0080776 0.3716569 -1.7249516 -2.127207 -4.2047744 -1.0118177 3.6618588 3.6652331 2.3392673 0.45887625 -0.07361507 1.8762739 4.0125732 2.8221116 0.81308615 -1.1509664 -0.27148974 0.49733984 0.05070731 2.0390234 -2.8381362 1.326429 5.16564 -0.12733933 -2.2907045 0.41611055 -1.1080968 2.8519242 -6.3085527 -1.7234184 -0.6212896 0.4587602 -3.1566777 1.7914003 1.08045 3.7762167 -2.4185672 -0.7166368 2.0339892 -1.608264 3.2196949 -2.5147328 -1.366103 -1.7461298 1.5145707 0.66021556 1.7295997 -2.6297576 4.888135 -0.51880914 -0.06191644 -0.21053603 -0.07849617 1.3292778 3.2963617 0.55835605 0.08134459 1.2762572 -0.47230586 -0.47800252 1.7365155 -3.7780738 -0.85231036 0.9247434 3.0064633 -2.3907373 -0.91014206 -2.5276494 2.445061 0.4879997 2.5023642 -0.54994327 4.5790443 -3.3813512 1.4058479 0.6281645 1.9691806 -0.38278678 7.446055 4.171084 0.41802126 -5.380709 0.11423598 0.17228729 0.72907627 -2.2539659 -3.2572072 0.9685147 4.8294287 -1.254532 0.21861559 -0.14870743 3.167605 1.0472023 6.730701 0.8421423 3.6995418 -4.811082 0.2231278 -3.2002132 -3.0596566 3.145176 4.1488657 2.342327	S-methyl-5-thio-D-ribulose 1-phosphate(2-) is dianion of S-methyl-5-thio-D-ribulose 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a S-methyl-5-thio-D-ribulose 1-phosphate.
9544155	8.248057 14.274904 6.073189 -18.06865 1.0803442 -11.647425 -11.095495 12.141815 -15.851475 12.310269 19.160255 -16.72353 8.324793 -6.505579 -2.6489265 -10.738163 3.4733624 17.79672 -24.37742 -1.5255324 -8.411747 -5.0006175 3.1315024 -30.010805 -8.292112 16.272558 1.8724824 25.652754 -15.5018635 -15.101541 2.0738568 -13.653847 -5.7027183 13.531704 22.99582 15.188522 -9.447368 32.133427 -3.6157858 17.09165 -2.2497454 -22.401096 -3.09994 -8.269644 -24.93578 2.265373 -5.368704 9.059297 -4.3339734 14.636364 19.667217 11.478047 16.664698 14.53016 10.385492 -18.68561 1.4117677 -2.7429218 0.8376488 -8.745625 -3.6138186 -26.453905 -0.4310236 32.72893 13.578302 3.0555482 0.8664681 -4.1170807 13.996616 -9.819348 2.5175462 -4.1195526 -13.334691 13.07554 -5.7577868 3.7468827 -6.1340466 18.520916 7.4082217 5.229657 -15.872198 -1.4643694 2.5822525 20.909485 5.3390727 -0.30340087 5.514452 7.2912884 31.370989 -19.734 7.413167 14.317434 18.378635 -4.0279784 -0.8395287 -3.8657422 4.8535786 -0.5617004 14.189863 15.820031 12.698354 9.167303 -13.22819 -2.3625145 -24.196516 13.759359 3.6304407 0.17713831 9.981186 22.704157 -11.128619 10.956911 -25.076164 -6.412014 -0.44200918 2.5110621 -10.057221 12.673601 16.58313 23.493032 32.028732 6.1568255 -6.5552692 -1.2424945 14.780739 -43.63645 20.33972 31.219244 -0.19442794 21.892187 29.444136 -19.280933 -10.334928 10.66674 20.08839 -7.6876297 9.516166 7.0930986 33.02574 4.723473 -15.735646 2.3686721 1.3347063 11.244922 26.167711 -41.1387 -11.558364 26.676222 -22.971891 1.4795249 3.9343085 -0.8662238 -20.604366 7.007537 -11.139392 8.42156 11.434112 26.355349 40.107773 -5.259503 -29.98875 9.00686 -11.748147 -18.408472 20.827034 2.41934 12.695475 26.162796 -13.828015 19.328606 10.792383 21.643917 -4.4009247 6.0704565 -5.5755677 0.16459288 34.217167 11.510556 -28.898222 -27.647015 3.4349442 4.8762116 -11.933845 3.30998 18.533958 11.334224 -7.0347705 1.3251631 12.745669 21.424892 3.780529 34.070778 -3.7532423 -2.7941105 1.9542049 4.950793 8.502475 17.116005 13.789975 6.5155373 -14.653354 0.04131551 8.261367 6.779332 5.6498384 -17.455454 2.6221347 -1.9340187 2.4523942 1.0128952 -13.2881775 0.66863215 15.744251 -25.754662 3.5985465 -5.430598 -11.519077 -9.911399 23.856903 -8.918047 -9.322862 20.836424 -16.247025 13.2703085 -47.34776 9.560829 -15.3158245 0.38276196 -15.880165 16.702915 6.604523 5.668164 -10.905015 -15.319878 4.569168 2.9110293 31.17082 -3.0302377 -14.7790985 -4.105413 -4.36183 -5.4647512 8.213772 -6.5988154 4.793336 9.826804 3.6169674 -3.7526238 -10.504326 25.415207 17.91629 -2.3777778 -3.7383416 3.0358875 7.017811 -9.96265 19.971136 -17.19808 -18.097458 -11.890823 7.560951 -15.049824 -4.221982 -11.729247 14.001166 1.276422 4.118712 -14.24465 20.18 -8.868255 -13.883433 -9.705114 3.598739 7.3947573 0.37857187 32.659977 -9.182256 -8.046398 20.337385 -11.502847 -15.622095 3.8329422 -9.390183 -3.7223043 21.829523 15.870549 5.1597853 -9.702914 17.440006 17.384058 19.957386 7.0190196 15.989319 -1.3810956 12.177638 -13.450144 13.707735 0.11598037 7.2594295 11.492822	1-[(9Z)-heptadecenoyl]-2-oleoyl-3-linoleoyl-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as (9Z)-heptadecenoyl, oleoyl and linoleoyl respectively. It has a role as a human blood serum metabolite. It is a triacylglycerol 53:4, a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.
5281609	-5.0101933 5.6678977 -4.548475 -5.2604003 1.9933834 -14.926967 -10.850141 6.9352393 -2.209544 1.7975011 13.461969 -15.867531 1.6890676 22.436468 13.583113 -1.7601283 10.248052 1.8099632 -22.849297 8.757475 -7.946324 -10.527342 2.1199718 -10.87864 6.092322 -1.5944103 -2.8670888 14.516786 -6.7449245 -4.581858 -2.6072073 -2.187295 8.815434 6.9733043 0.09846802 8.192643 2.1864417 2.9739552 3.1749914 -4.0232463 -2.4497 1.9588753 -1.2683604 -12.881389 3.1740074 -3.1538897 18.02131 -7.5582137 3.461822 14.327799 12.346503 1.4460114 5.1317434 8.075444 -4.324962 3.5888038 -13.661507 -10.075843 -6.842803 -2.1476085 -5.857272 -5.2815022 -3.3278294 0.53404605 -0.59392667 -0.39359862 1.8760294 5.2503586 -3.6126907 9.734758 8.000052 -3.4188645 -0.2595551 1.9467909 -5.62117 -8.304135 -12.551268 20.650288 15.616835 14.52467 2.1110566 -9.317537 1.9066155 -0.8913667 0.540863 -2.1525414 0.6024832 -5.1355257 17.958303 -7.833943 -2.2208009 -14.755089 -1.7154889 -1.4138358 4.128883 2.182633 1.8982631 1.2250223 -11.071026 0.8040669 -1.9450319 -13.489372 -14.425221 -4.2071757 11.96575 2.5931468 -0.7782268 -6.462724 5.0649796 -3.9706922 -9.86016 -4.104784 -4.199351 -0.79545474 15.735998 -8.599596 2.5808408 -5.188793 6.497189 14.12265 7.6524777 0.81280106 -11.05041 -6.7199435 15.729737 -10.572729 7.0052495 12.012673 -8.541912 3.0726466 5.492018 3.700272 -14.408034 -0.6171257 19.731035 11.586492 -5.327087 -8.49222 5.8689294 15.062849 -5.204599 -5.4419565 -2.8691163 11.521303 20.96062 -10.312185 -1.694054 1.0399358 -13.428833 -0.24497908 18.588411 -7.603795 -27.720592 5.4719634 -9.385224 4.5968637 10.739653 2.2886815 -3.4575176 -15.346064 -3.3014717 1.5179193 -2.5606039 -7.262392 18.911098 -6.867041 21.467176 8.076697 -4.161594 -10.187404 -1.3438548 4.567362 12.596131 -4.8004336 3.5942614 -2.481151 8.699627 -1.3366435 -7.472781 7.6115522 10.37348 -5.281734 -16.990507 -6.288469 5.819904 -3.32441 -12.289082 7.3193283 -0.042127207 3.4847565 10.686949 -2.6036615 0.050937563 1.1540601 -15.719053 -2.1698046 7.436331 -3.681352 -4.935611 -4.5274725 2.4967718 -18.980453 2.8927739 5.069745 -2.559669 -0.3340962 -1.4981859 -4.6525345 10.987795 3.4622085 -3.6353147 14.288732 1.041811 0.7648572 6.9046707 3.1642008 -2.4261253 10.763338 -3.0369582 -8.267726 2.722213 -18.06168 -10.605871 -5.815382 -11.797257 -2.3353167 14.999912 -7.6180363 4.4537997 -11.190318 8.60032 18.303253 7.1032586 -4.0336113 -9.489101 -1.6825653 -4.470477 2.60518 0.71471685 -6.388073 1.3188488 -13.316642 -12.320248 -0.16528057 3.8770683 -4.9086223 7.8033667 -0.892142 -5.7765718 3.936533 3.264956 13.01491 7.528685 1.5638971 -8.090151 -1.6285975 6.872237 -11.507751 1.9514828 -14.109334 0.82763875 -9.519747 -11.281243 9.709221 -15.906574 -0.3018207 -1.8368872 0.9652436 2.348641 11.398461 9.153171 -5.432469 -1.7860552 21.62505 18.885942 -3.8942113 9.512428 10.384571 4.7299247 -1.9476991 -17.534168 -14.748922 -9.242846 13.65988 10.911614 -9.689484 6.4418926 -0.426543 15.396362 4.202741 0.22424376 1.2470524 13.248165 -4.015113 4.9702454 -6.8816156 5.878661 -5.0589256 4.320682 7.3973956	Cupressuflavone is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-8 of the two chromene rings respectively. Isolated from Cupressus sempervirens and Juniperus occidentalis, it exhibits free radical scavenging and antielastase activities. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibitor, a radical scavenger and a metabolite. It is a biflavonoid, a hydroxyflavone and a ring assembly.
5282996	1.7175843 2.8868735 0.97495025 -4.6546206 0.40805113 -4.0305395 -1.4615138 4.6146765 -4.6040635 3.071857 3.205401 -6.820848 1.2756927 -3.6206472 -1.8585113 -3.6583343 -0.7889714 3.7025287 -6.7077456 -0.3257467 -3.81064 -4.021561 0.20567308 -10.473023 -1.6413894 5.6738915 1.1255462 5.851497 -4.627107 -4.9152746 -0.3216043 -3.855965 0.22058818 5.0839705 3.9279637 4.964689 -3.7474368 10.443611 -0.73645073 7.6178102 -2.6562808 -5.29569 0.17695576 -1.304234 -7.8143525 0.42784604 -1.9683279 2.405373 -1.1732562 4.5448256 5.702258 2.9686456 3.6830387 4.883744 3.7824566 -4.266946 1.3634968 -1.6549377 1.1771274 -2.011266 -1.1783388 -8.197953 0.8416441 8.788784 2.9439151 1.2150618 -0.14617208 -0.71438646 2.504247 -0.7403668 0.7988815 -0.37261966 -4.286914 3.780485 -1.5636274 -0.9831955 -1.239144 3.0159256 0.878513 1.2880335 -5.349603 -2.9097621 0.15498511 5.4824867 2.3606274 -1.2191564 1.568772 2.5371091 7.4990416 -3.6940339 1.9319903 5.234481 4.0732307 0.6683516 0.34106073 -0.61994517 1.8612264 -1.4246365 2.5579655 4.486462 4.0396113 2.824053 -4.2779202 -1.1584152 -6.3596177 3.4979682 0.44038686 1.147364 2.368136 7.0602007 -2.3716314 3.9758787 -6.33583 -1.2904313 0.9294166 -0.74747354 0.52061677 3.9110305 4.2210965 7.0658245 7.0646415 2.5446656 -5.1888027 -1.2768832 1.7506758 -9.169581 5.649751 7.7595453 0.978989 4.267496 8.518175 -4.5285945 -4.2650914 3.3914723 5.393798 -1.2417612 3.3767366 2.2327626 11.130298 -0.2753991 -4.761604 1.0744817 -0.5456051 4.517526 8.685852 -11.708452 -4.4613376 7.638303 -4.8803444 1.8968894 2.0345535 -0.52939993 -5.36719 1.8264533 -3.1996334 2.9183285 6.2134137 7.305535 10.639161 -0.47653103 -8.611244 2.032954 -3.8901756 -5.7116423 5.0173335 -0.4548701 5.7896786 7.5523267 -4.3790855 4.8986936 2.676981 6.407195 -0.10773526 0.97075623 -1.6047345 -0.4720851 10.475153 4.881643 -9.092168 -10.17866 2.1827645 0.023188919 -4.787307 1.387941 5.5354447 3.3775797 -3.2409918 0.6753293 3.5858319 6.0998216 2.6580827 9.278083 -0.97428507 -0.7899901 -1.3724495 1.3129823 1.743952 5.3511777 3.9342163 0.64298034 -6.618977 -1.1618335 2.2195144 3.6354833 0.115106806 -6.1480517 1.8845503 0.6206419 1.1528165 1.6647663 -2.3966982 -0.028559446 4.572707 -6.604954 2.6007955 -1.2941844 -6.654297 -2.2275522 7.1172185 -2.604094 -2.4965138 5.3218718 -5.0124702 4.068802 -13.786757 2.138717 -3.383932 1.3544278 -5.209047 5.433771 0.15524709 2.0947063 -5.2999916 -3.670081 0.5185725 0.97487694 7.9180207 -0.18638057 -3.5387747 0.60952914 -0.6521784 -1.7801162 1.9971324 -1.1919923 1.9190253 0.1929361 2.0358052 -1.6846645 -3.8024728 4.5251236 5.36592 -0.6087239 -1.880847 2.0459142 0.4318993 -1.8915159 4.7761006 -5.236338 -4.5142646 -3.978765 0.8914799 -5.7922063 -0.9029734 -3.7812464 3.092042 0.18522663 1.1836609 -5.2166533 5.4712143 -2.928352 -4.388252 -2.0689769 2.1257136 3.083376 0.42645442 6.5048695 -3.923884 -3.3202944 3.915209 -3.224426 -4.6037436 -0.42254397 -1.0426334 -2.7351372 5.412874 2.286633 1.7905834 0.012342788 4.284151 3.910509 7.59658 1.2217011 4.0484166 -0.1980169 2.203468 -5.635489 4.744007 -0.65185267 4.4824276 4.52898	2-oxopalmitic acid is a oxo fatty acid that is the 2-oxo derivative of palmitic (hexadecanoic) acid. It is an oxo fatty acid, a long-chain fatty acid and a straight-chain fatty acid. It derives from a hexadecanoic acid.
5388962	3.2327065 7.4181046 -0.6382782 -7.62308 -1.6968043 -9.900312 -6.325239 2.9411938 -5.459459 2.918623 5.9419165 -7.7295675 0.92615926 1.8536053 -0.6966299 -2.9590812 2.9937382 1.5187056 -5.1928077 5.5455756 -6.72638 -0.5858368 -4.7186546 -8.174137 -3.4516532 -0.5759683 2.2690165 8.885958 -4.412722 -5.277194 0.08687083 -1.2807199 -0.9938947 5.6600757 4.4831505 2.793881 2.1915457 2.949016 0.60160506 4.4906254 -5.0389223 1.0460643 3.491864 -1.3166773 -6.9666724 -2.4483676 3.41613 -1.7536528 -1.6724083 3.9914925 7.270337 1.4663419 -0.38773558 2.5761282 0.7944764 -0.52726007 1.1999351 -1.5207914 -4.3802423 -0.223774 -0.20749277 -4.623704 2.0140967 7.9038095 -3.1513488 4.7969947 0.46643907 1.2519732 2.1753163 2.3044772 -1.1243162 4.6620755 -6.2984877 0.59188867 -2.387964 -2.311609 -5.1904335 5.979392 2.248326 8.338602 -5.760138 -3.6955633 -0.8366669 6.4826107 2.1400852 -6.616397 1.4517876 0.61900026 10.498689 -2.3135452 -0.32908374 -2.3243837 -2.2537642 4.736023 -1.3911783 3.3938558 -1.4986657 -0.7986354 -4.785344 0.75448084 -0.08517269 -2.4212816 -6.168109 -3.095271 0.56054837 0.07578615 -3.3660655 -5.2283416 -2.8875833 6.84504 -3.0722508 -5.040495 -5.24368 1.1890098 4.899402 -5.514984 2.6603484 4.9235406 3.654547 6.240588 1.9064544 0.75087035 -4.678628 -0.8316349 6.473483 -9.33409 10.157858 8.852648 1.4219329 2.3673759 9.03234 1.6123718 -10.050973 7.5699186 7.7957997 1.1055729 -1.132248 -0.30209327 8.113924 2.4719603 -2.887279 -1.0040734 1.3948385 4.7432213 9.581342 -10.026281 -3.0409997 5.9767027 -5.428785 3.2603278 4.378112 -2.785583 -7.05897 2.0232618 -1.2061983 -0.09941719 4.7970243 3.6830516 6.686895 -5.197035 -9.106544 -0.5271053 -6.6875634 -5.6150026 0.031743333 -6.6797867 14.782144 5.7119756 -5.570347 -1.394832 -2.1051226 2.6362538 4.332905 2.4723434 0.014456004 -4.5861297 7.7378044 7.6537843 -11.630127 -7.646302 8.500797 0.33870855 -6.730108 2.5783863 6.248073 2.0068738 -4.0874877 2.5317163 -0.010585616 5.042373 9.023526 3.9358892 2.3278983 -5.3043647 -3.9519117 -1.4019386 3.833216 1.6438289 1.404538 0.80238605 -1.0395459 -5.369177 1.9239672 6.244852 0.007026542 0.6335455 5.1260743 2.0663707 4.3328147 7.2563453 0.9700786 0.22995326 0.74932146 -0.6289261 4.1372705 3.3241265 -5.4833636 -2.9098082 1.9939998 -0.03459636 3.2308424 -3.0624003 -6.3970814 -1.0743484 -9.995726 0.12250938 -0.6574698 1.6813624 -4.554107 2.8225777 1.1548891 3.6462898 -3.049011 -2.7107546 2.7527537 3.6867688 2.64242 0.46734992 -0.72370416 -0.43108338 0.5507792 -2.486901 -3.1730804 -0.17217427 -1.9174759 -4.643157 1.4349887 -0.40551338 -7.2224975 1.6978295 7.2928333 5.592371 2.6220865 -0.3922422 -3.2034242 1.7743609 5.2941785 -5.132486 1.6452738 -3.3065398 -1.3291559 -2.4120781 -5.145638 0.4285062 -1.6331675 -0.77124107 -0.39904326 1.6075835 5.5471296 1.5480545 -0.6397743 -2.0279078 2.6473742 5.949908 10.211451 -3.8889222 -0.8914762 -0.025896758 -3.3581095 -2.629172 -7.8890276 -3.7140176 -3.7221394 4.3368955 5.2224956 -1.3645055 2.9131007 -2.8044896 4.38028 -1.3106239 7.6179185 -0.46109504 8.170413 -3.8968608 -0.9715609 -8.525991 -0.40757003 -2.0068445 2.0385659 5.1565423	Enalapril is a dicarboxylic acid monoester that is ethyl 4-phenylbutanoate in which a hydrogen alpha to the carboxy group is substituted by the amino group of L-alanyl-L-proline (S-configuration). It has a role as a prodrug, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a dicarboxylic acid monoester and a dipeptide. It derives from an enalaprilat (anhydrous).
73207	-4.475659 2.2490516 -2.109292 -1.3982246 -0.089046955 -7.8068876 -6.837286 0.30113006 -0.18838452 0.42025012 10.381595 -10.265066 -0.45682836 16.859259 8.068247 -0.22263151 5.984028 -0.12167168 -14.727565 7.724453 -3.0197122 -5.2707686 1.4349209 -5.1241837 0.06980561 -1.7683725 -2.8073902 10.206503 -2.853768 -2.1280358 1.7271329 -2.0007172 5.5778313 5.2858605 1.7557201 5.5395985 0.14049017 1.4303526 2.4320624 -2.856597 0.23932022 3.8828487 -3.1598651 -8.437471 4.0822945 -5.82142 9.372695 -7.2967772 4.2899337 7.160149 6.8102036 -2.024626 3.7592173 5.5889254 -0.8145138 2.767389 -6.3124247 -5.036076 -5.894729 -3.1082594 -4.0813737 -3.2044868 -3.802975 3.8617718 0.6694045 -3.1762142 1.727648 1.8759474 0.05951211 5.97621 3.25875 -2.1464226 -0.72943616 2.2117112 -2.8960176 -3.7939034 -9.157239 13.570524 8.598332 9.141289 -1.5496105 -6.169529 -0.16642153 -0.42538053 1.4747375 -1.0029321 -2.4401066 -4.395323 12.895058 -3.7209861 -3.4499645 -7.0695863 1.6287148 -0.6393972 3.5694144 2.3707426 2.6523468 0.6909581 -2.271204 -0.6246315 -0.22735369 -9.0098505 -7.7817445 -3.8511882 4.457155 4.1547904 0.42803815 -7.4597044 3.4123044 0.31733173 -5.408624 -2.4061096 -5.4881854 -0.5835245 8.487035 -3.7079608 1.2476581 -1.9858116 3.310839 5.5546384 5.168683 0.8745926 -4.386202 -2.1755598 9.224189 -8.419445 6.49735 5.295463 -7.319118 2.7125864 3.7708483 2.3195171 -9.736363 3.2866907 11.464821 5.566859 -1.5554134 -2.6715984 3.4860876 8.602852 -4.114127 -3.057758 -4.005002 5.6848025 12.054083 -7.3161006 -1.1520672 0.9234892 -6.5800266 0.3341174 9.137474 -2.9974768 -15.927909 3.8801541 -5.2085247 3.9922822 6.75888 1.0300301 1.7910924 -9.252881 -5.6525474 1.3818119 -2.1956394 -3.8048162 12.710663 -4.768731 12.47405 8.500765 -4.0485415 -4.274597 2.9501753 3.730982 6.2428546 -2.2323735 2.445422 -2.0713203 5.6771164 1.8381412 -5.0848765 1.7993906 5.2491803 -1.292139 -8.046382 -3.9558716 4.472785 -3.433878 -7.7605686 4.701941 0.7400165 2.0323634 3.8572817 -2.0395503 1.2680862 -0.59422886 -6.265589 -1.2070618 2.9408107 -3.8397174 -1.4295332 -2.1103015 2.029898 -7.840876 2.4028187 3.4272013 0.118966684 -0.72765297 -1.8002297 -1.187104 5.190634 2.718803 -4.024945 6.097029 0.36532974 -0.25850737 3.9720325 2.5595126 -1.1150874 7.393354 -1.0240432 -3.300877 3.0883458 -10.300942 -5.7388453 -1.7861011 -7.54342 -2.0496998 10.100611 -3.4268162 2.1458917 -5.2780786 5.111338 10.925259 1.3707201 -2.9041765 -3.117833 0.0677265 -2.4681284 0.29820547 -1.1077437 -2.7421944 0.10505086 -6.258027 -4.9411716 -1.5777245 2.8360655 -1.6552733 5.577616 -0.94414186 -2.7818012 1.5768759 -1.4751493 5.6533923 6.844736 -0.57904327 -4.255545 -1.7296481 2.5179515 -7.027778 1.7228533 -6.8204203 -1.4534471 -5.551349 -5.763054 5.7798395 -7.0600905 -0.3101084 -2.8694668 1.279917 0.69726694 5.9283834 5.3960857 -4.6421494 0.3561641 11.129048 11.583627 -1.8603542 6.804841 5.46122 4.14766 -1.6114523 -11.589539 -7.8134637 -9.37152 9.151521 7.2030916 -5.256523 5.4313383 0.37447584 7.2861996 0.98874784 1.4192605 0.79553294 9.68932 -3.9432 2.6797976 -4.396265 -0.038361497 -1.6912416 2.2226472 6.400036	Xanthomicrol is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 8 and hydroxy groups at positions 5 and 4'. It has a role as an antineoplastic agent and a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
5013	1.1303272 6.450025 -2.991583 -3.5906167 0.93786544 -3.8523624 -9.035656 3.0447617 -4.3617697 2.393551 4.901679 -5.354423 -1.6057009 8.414176 1.1930708 -1.5657606 4.132669 2.0160067 -4.3172555 3.9301677 -4.254984 3.1303937 -4.0860243 -5.910102 -0.18706521 -2.1089182 -1.2768296 7.07617 -2.5964932 -2.2654123 0.40466863 -0.124816105 1.0649532 3.4878585 0.799268 0.88249433 3.707626 0.87969464 -0.71922636 -2.7189426 -2.6046462 1.088691 2.8883646 -0.8927241 -2.0589743 -1.0408674 6.308188 -5.159196 0.08320852 0.13080418 4.3683534 -0.4989674 1.405824 -0.4550017 -4.327796 -0.2987943 -3.2634394 -2.5818272 -5.7815514 -0.4981353 2.325755 -0.34966272 -1.685704 3.190728 -1.2805146 0.9515835 -2.8628438 0.24842931 -0.99521554 2.8862116 -1.4309782 0.6960788 -1.1747575 -0.79474807 -0.5456574 -0.2778242 -0.5572723 7.4354615 5.6647615 5.322147 -0.24348411 -3.9419384 1.2589369 2.1692457 -0.76721597 -3.327676 1.6324279 -1.6751049 7.7415857 -4.6909575 -1.9880993 -6.1001844 -1.6456336 0.11068396 -2.609706 4.110085 -4.3094187 -0.2440167 -5.2426276 2.0713363 -2.901809 -5.108217 -4.325078 -1.2629577 2.5888827 1.6434913 0.2932635 -3.6777709 -0.940899 2.6620798 -0.97276795 -2.755836 -2.7923903 -2.1765864 9.36703 -4.890381 1.006837 1.7953511 2.9821599 4.207063 -0.2153476 -1.5065937 -4.2332654 1.6019328 6.734524 -4.7642293 5.7650876 5.6547503 1.5279206 1.9332855 2.2920146 0.2849172 -9.177489 3.7106638 5.7605553 2.6164834 0.04615751 -2.6099443 -0.10665002 3.528521 -1.4402658 -0.6060354 1.5767701 3.8608506 5.868935 -0.7587077 -3.6544328 4.3318124 -4.870421 1.5592445 6.2291102 -3.8761187 -6.588236 0.3412013 -3.1005561 -1.278149 0.3647145 0.7905455 2.0007129 -5.304242 -0.62933946 -2.4859955 -7.998159 -2.189115 1.0431058 -4.935587 9.071015 3.1453776 -2.0294187 -3.1699162 -1.4289427 -3.2699463 5.770521 -1.2947208 3.245303 -1.7432967 0.5052093 0.41693276 -5.026458 1.8461565 6.431191 0.40059847 -2.610696 -0.36932755 4.387323 -0.80810016 -3.4447145 3.277361 -2.898859 1.7665951 8.228394 -3.9549856 0.3857066 -2.266798 -4.7570953 -1.4626652 0.19762763 -1.4604139 -0.15527488 0.9159274 5.7288437 -5.728239 0.28448465 0.85219556 1.8932524 4.3059583 2.9072578 -2.807337 4.2651343 4.335638 0.62026834 3.6888938 1.5503136 4.497772 4.987046 1.671099 1.286731 -1.1034795 -4.6262136 -0.61863905 5.3778625 -10.236604 -4.9730616 -6.5625534 -5.7059813 -0.8999882 3.460191 -4.1866517 0.86976016 -1.4289273 -0.7037246 3.9143767 2.4993904 -1.777142 0.13321966 1.2996974 -2.3961298 1.2957348 2.1228411 -0.9430281 0.21473107 -6.7522335 -5.5093994 -0.3741785 -3.758201 -1.9202077 2.1301644 1.8350022 -4.9969034 1.6221709 4.8358884 5.3054204 6.5446677 -1.7178572 -4.726573 1.6910528 3.4488277 -3.724523 0.50415903 -7.2637744 -2.5764158 -0.8989616 -6.241369 4.4911094 -5.600159 -1.3361497 -4.8367715 0.15392706 1.6023587 5.392378 0.9922817 -1.2721933 0.33977255 5.811103 9.568737 -5.425901 0.5324225 1.486951 -4.537182 -1.9724627 -6.751931 -3.896361 -4.159769 5.496622 1.326447 -2.277289 2.8172626 -1.4357461 1.4207301 -2.3392117 0.07321216 -1.1686947 7.1919017 -3.22231 0.97408575 -4.846117 0.5067354 0.3908558 -1.6324779 2.3730679	N-methylquipazine is an aminoquinoline that consists of quinoline in which the hydrogen at position 2 is substituted by a 4-methylpiperazin-1-yl group. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has a role as a serotonergic agonist. It is a N-alkylpiperazine, a N-arylpiperazine and an aminoquinoline.
139291706	-0.075624034 4.288447 0.5476111 -3.9185338 -7.3566856 -4.842184 -0.24014854 -0.6359926 2.470798 6.4048514 6.8223057 -5.9746337 -3.8764439 5.595557 0.9512503 -1.1807197 9.612332 -3.1439228 -11.870971 4.1862 -3.0785227 -12.244438 -6.4178386 -0.8973187 -4.511913 1.6423665 0.9200404 8.483026 -0.53086394 -8.552766 0.83198583 -4.3983846 -2.7998834 6.935337 9.827256 1.2582139 -3.6037357 8.422657 -3.9952111 0.5200932 -5.7742968 3.7265437 7.387418 -5.576417 -4.062169 -0.20623416 -0.51947796 2.646613 -1.772712 7.376647 5.535695 -4.2543535 4.1458015 1.143278 3.1137164 6.4674535 -2.7392845 5.1444764 -2.6646745 -1.5093124 3.7992957 -3.947046 -0.8838997 12.828352 -4.4195595 -2.0908186 5.532189 4.6053753 0.12716286 -2.3517215 -5.0429983 2.9972332 -8.524892 0.35879266 2.4220867 -2.5477846 -2.971477 7.9399567 3.0871818 5.042245 -4.082246 -1.4238871 -1.4046866 7.6224217 2.169236 -4.128231 3.794517 -2.1304626 10.424202 -3.3334467 2.0431986 0.7728945 -1.9306928 0.93030965 -2.3425431 5.565315 2.2994392 4.207784 -4.146519 -2.7924528 4.563451 -6.166487 -7.47671 -0.36145312 4.5114784 3.072197 -2.991836 -3.352845 -3.4231696 7.656457 -6.4120092 2.406242 -0.30438745 -4.088879 7.685193 -4.589473 -0.017352056 1.5864353 3.5656075 7.9425087 1.6554165 4.054747 -5.8289113 0.094541885 6.11182 -9.869292 8.405439 5.252073 -2.7711663 6.705535 4.192428 -0.15419528 -10.840154 5.2347736 11.848887 3.3069804 3.665827 1.7191253 13.825823 7.3601174 -5.638902 0.21581723 -2.0647535 3.0872233 5.8085117 -8.956721 -8.63967 6.8063774 -5.0054936 0.5575549 -1.3608835 -0.20848855 -10.595678 2.654248 1.5990772 0.51366687 7.5122657 5.2823677 7.733935 -5.796176 -7.3152 1.1625776 -4.8733444 -2.3299928 -4.1391807 -1.5624563 14.322701 5.297948 -11.088919 -0.6908221 2.7652779 7.784853 2.656311 0.78346133 -5.034129 -2.3919907 5.73087 8.846648 -3.1928654 -1.8726422 -4.798728 0.7056812 -9.329656 1.2894961 2.5536566 -1.0866201 -6.2478228 4.5174723 1.9650091 1.1641374 6.4877186 7.012377 1.3508387 -2.1365478 5.524809 1.3839324 8.358639 0.8344002 2.0932992 2.9647682 1.2042686 0.3857885 4.6255226 9.367649 3.4649186 0.42139834 3.1807091 -0.12301724 3.6206734 5.4861226 1.7489467 0.226706 -1.6657517 -6.7318425 3.4122672 1.0105834 -1.6139332 0.7911588 2.639639 1.7896525 0.77359223 -2.6091294 -2.9110167 3.8932629 -7.7716312 -4.128911 -2.5186038 3.0088158 -0.0054138303 3.9055266 2.9097347 2.671458 0.19464822 -2.5398512 -0.27653405 1.4172614 2.733668 -0.4997302 -5.7276683 -7.3377 -2.007829 -0.07758261 -3.0659432 1.5441626 -1.4709163 -3.0618005 -0.70239127 2.4519846 -4.1621914 -4.0566473 5.0699797 0.7173449 -2.5996337 2.9981685 1.6002159 1.7748303 3.8885112 -3.0803745 0.07873544 1.0406904 -5.607117 -2.4194274 -4.400705 -0.49573478 -1.3082863 -2.2573433 4.2217116 -0.926005 6.023908 -4.7935643 1.5077255 -3.1254983 -1.7461634 6.0402164 7.1250553 1.9619619 -1.313644 1.2222849 -0.5724503 -3.8737502 -9.266445 -1.9198581 -1.1976413 2.3955503 3.8447833 -4.823366 -7.010201 0.9029852 9.718423 5.4637866 5.616898 -3.74018 12.265946 -0.36877757 -2.2213335 -11.410813 2.8840995 -1.3097922 3.305653 6.6267924	Dihydrostemphyloxin I is an octahydronaphthalene that is stemphyloxin I in which the C=C bond of the enol moiety has been reduced to a C-C bond. It has a role as a fungal metabolite. It is an alpha-hydroxy ketone, a beta-hydroxy ketone, a diketone, a cyclic ketone, a member of octahydronaphthalenes, a primary alcohol, a tertiary alcohol and a tetrol. It derives from a stemphyloxin I.
129011027	1.7366652 6.4164643 0.69260335 -10.224986 2.0506873 -7.935127 -5.809527 9.981556 -6.3475 5.3977237 5.9679227 -15.201381 0.7565496 1.0843135 -2.2403727 -6.452062 -2.4598346 7.415447 -16.002438 0.07263616 -9.822863 -8.643661 -2.308285 -19.344923 -4.16195 12.874525 0.91953874 13.020306 -8.588693 -8.981486 2.8308084 -8.119833 -1.3036889 9.268219 10.813967 9.120179 -7.9365973 20.559504 -6.4697995 9.572338 -4.462685 -13.282557 0.5833762 -3.8972635 -13.611171 -2.7501235 -3.8562572 4.2513633 -0.848219 11.927381 11.364994 4.992867 9.43697 8.023994 7.0008554 -9.622547 2.6447334 -2.3463016 0.9976677 -3.6727562 -3.1867654 -17.098978 1.3101897 19.006357 9.432618 1.1189648 -0.35005936 0.6586437 2.792748 -2.6372063 -0.42787862 -3.4162397 -6.4798183 9.218826 -3.0550437 -0.5812011 -1.5602958 11.011374 3.4893172 4.605768 -11.673777 -2.918327 3.920669 10.253328 4.1066046 -3.118358 7.8646584 3.2914789 20.134819 -8.692075 3.099437 8.669486 7.6193085 -2.7757082 1.72767 0.2987445 1.4855509 1.2118778 6.040623 11.114953 8.074429 5.719422 -9.436787 -1.9145085 -9.724565 7.4416885 2.0973809 3.7157154 4.4337325 11.72341 -7.4750543 7.818112 -11.700065 -3.0504096 4.6225333 -3.430329 -1.7751256 4.5548487 10.526133 16.020615 16.83945 7.3786054 -13.3122 -1.3436158 5.775649 -21.069393 11.644028 15.623373 0.45463896 8.406308 18.348999 -8.3927965 -6.901133 5.983558 13.380966 -3.7519214 6.347678 5.04369 20.219757 -0.42498338 -11.408898 1.5645653 0.53140426 7.856198 16.608387 -21.35761 -7.6627574 15.058721 -12.747341 2.055632 5.82669 -1.748594 -13.661532 5.96468 -7.7183123 4.258762 10.679233 14.959795 19.782154 -1.5134021 -12.930657 4.4147024 -8.478058 -12.088614 11.539696 3.4574895 10.766106 12.713976 -6.3371825 9.825345 5.2666526 14.544248 -1.0596273 -0.052781552 -5.503508 -1.8333791 19.60009 8.799511 -18.455927 -19.450592 1.2043493 1.7367395 -9.469621 1.1857101 10.78304 5.161087 -3.6610239 2.3583739 10.66253 13.735935 4.145242 18.272873 -6.0636353 -0.89152604 -0.38492078 1.9041361 0.06612174 9.547341 7.701747 2.395731 -9.516413 -2.7928162 5.1070876 6.1778135 3.6155386 -11.265041 -0.13262296 -1.1141671 1.9057546 0.55799973 -3.3852954 -0.80977964 8.415143 -13.285481 -1.7014465 -0.28273296 -10.794817 -1.1314662 11.812052 -7.839045 -5.3308825 4.4432764 -6.8925185 7.167192 -26.890823 1.4404565 -7.5369697 -0.24948321 -9.722693 11.32987 -0.37258467 3.3554988 -5.4941874 -6.5295744 2.2502797 -1.5335692 16.17782 1.2392998 -6.2211194 0.54969484 -3.665343 -7.843732 2.6145685 -4.022145 7.517873 5.3781424 4.202917 -5.0678897 -6.813994 8.24329 10.212207 0.44826132 -1.863471 6.951402 1.3217943 -4.5803237 9.719873 -12.287583 -10.47333 -5.1728544 1.2124171 -8.1348 -1.8604493 -5.819234 5.864289 0.4111836 2.0057287 -10.221172 11.799475 -3.3549552 -5.9413023 -6.9314113 -1.1429003 3.4642787 3.6265213 15.14792 -5.643226 -5.5744143 11.096259 -6.168251 -10.81459 -2.8846889 -3.989796 -0.8974053 15.23839 3.9029565 -1.0444057 0.28009555 12.2833 9.035071 9.863746 3.3264802 11.896342 -2.0696883 3.8101528 -14.089627 9.505781 -2.7081265 4.833164 10.118029	Artemoin B is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 17 and 18. It has a role as a mouse metabolite, a plant metabolite and a rat metabolite.
520300	2.2249396 2.339778 -1.8823885 -0.97117156 -2.2504067 0.42777815 -2.4773054 0.13196677 -1.6551304 1.5626991 2.433992 -1.6069344 0.17471877 2.07427 -0.44505993 -0.10475892 2.7053487 0.33613026 -0.90179455 1.2733114 -1.1753504 -0.46717918 -3.0017493 -1.1871623 -1.5034306 0.10063723 0.36652866 3.286864 0.22130373 -0.863748 0.8630795 0.50843 0.8370609 2.4185429 2.8162084 0.25226942 0.46797773 0.032319162 1.35845 -0.24321663 -1.5485369 1.0753254 2.0407004 -0.8803517 -0.05303718 0.3303418 1.4711958 -1.667315 -1.9272611 0.51733553 2.215208 -0.8981585 0.41022003 1.5187674 0.6522001 2.0935717 0.22889605 0.74971694 -1.7521193 -0.16185848 1.8988297 -1.0615104 -0.7197901 2.2679782 -1.19833 1.0172206 0.37286732 1.5064164 0.19918557 0.15145314 0.3548659 1.3659648 -1.5368897 -2.2211926 1.0004673 -1.090124 -0.9784733 2.9483721 3.5253618 1.6649477 -1.7660813 -2.0424135 -0.41682634 3.1389384 2.026848 -1.9602327 0.11535138 -1.6225842 4.867761 -2.2877336 -0.31953782 -1.0741581 -1.2184417 1.3838527 -1.8781223 2.926689 -0.32251218 -1.2743868 -1.2375016 -0.3425613 1.1414981 -4.5452294 -3.0494518 -1.4204164 1.531799 0.26549476 -2.2002769 -1.2004545 -1.2940056 2.0272603 -0.7514986 0.20060545 -0.29618645 -0.47338712 2.633536 -2.3331118 0.1881769 0.54174256 1.8648587 3.1719062 -0.46249843 0.2425191 -1.1921341 -0.90421385 2.5632935 -2.3796613 4.232289 1.2095994 0.28339005 2.889868 1.2673815 1.7098897 -5.6463404 2.7997859 4.332619 0.88788795 1.5452529 0.3966769 3.400395 3.4572737 -0.3014397 -1.2078209 -0.41125733 3.1298509 -0.3389797 -2.0498695 -2.4091501 2.8755322 -0.9049164 0.7874442 -1.6811085 0.30896872 -3.0359924 0.178948 0.47246006 -2.6891284 1.98834 0.3742867 1.3200366 -2.2610512 -1.8733802 -0.012955558 -3.512425 -1.4296426 -1.289078 -2.5403192 2.452427 1.8985159 -1.0528476 -0.5431808 -1.5118419 -0.40501964 1.8070943 -0.11717962 -0.52113783 -0.2571938 -0.98424625 2.4201894 -0.56682193 0.96679884 1.2701164 -0.17780396 -2.3447096 0.7197081 1.7502388 -0.655084 -0.9555007 1.24368 -1.3053986 0.27462554 2.8905752 1.584583 2.601366 -1.5503179 -1.4756267 -0.03997004 1.5109851 -0.9427829 0.29644766 0.6442459 1.8984866 -0.7154218 0.77832276 2.4720325 0.09622337 2.1004782 1.302119 0.07231271 0.22315532 2.9999452 0.20848669 0.9786501 1.0353113 0.7020642 3.7109056 0.6332707 0.2141181 -2.7031388 -1.0316472 1.7256026 2.4084783 -1.720539 -2.0703804 -0.77864707 -1.0837482 -0.73492676 1.4233094 -1.398006 -0.31498328 -0.020548448 -1.9170125 -0.21186984 0.94061035 -0.9606093 1.3891386 2.3599982 -0.4325742 0.3498417 0.63172543 -1.3931196 -0.5624667 -1.9306945 -2.9001896 0.70124876 -2.8330526 -1.2257943 2.627247 1.9881389 -1.2254333 -0.30714643 1.7996347 0.79979473 2.0559072 0.29520622 -1.2675742 1.1901782 2.0569174 -2.1190886 0.9441966 -2.599342 -2.6315062 -0.2381939 -1.9297924 1.3309373 -3.9166114 -0.53228176 -0.71417725 -0.08820605 2.5944772 1.6548146 0.0483153 0.5234871 0.92192036 3.2982655 2.0875359 -2.9670565 -1.1422745 -0.62562084 -2.1128883 -1.6481389 -3.6725192 -1.2900779 -0.8421171 0.61964226 0.4446205 -3.1013188 -0.7889629 -0.96502507 1.4387807 -0.0024708658 1.7141635 -0.52173585 1.7696695 0.27211997 -0.25767362 -3.3914165 1.0779496 -0.48801336 -0.74958944 1.7601557	6-acetyl-2,3,4,5-tetrahydropyridine is a tetrahydropyridine compound, bearing an acetyl group in the 6-position. It has a role as a Maillard reaction product. It is a tautomer of a 6-acetyl-1,2,3,4-tetrahydropyridine.
52951751	8.16545 3.12652 0.4484241 -2.1126127 -7.256029 -3.1450927 -3.1465893 -1.9170632 3.7920024 11.416643 11.445771 -8.058214 -4.431883 14.581017 4.2776265 0.16013767 21.384157 -4.040467 -13.310535 4.632604 -4.9094486 -14.648239 -8.021481 0.3616741 -12.503608 3.47525 0.49547017 19.982033 -0.7319552 -8.049644 3.6343083 4.6511364 -1.3496156 9.8887415 15.536747 -0.56797826 0.5065746 4.895465 -6.1753287 0.25089908 -8.917309 4.525132 16.731073 -5.7088423 -3.0944803 -0.81717885 3.511485 -1.2617905 -2.1742887 7.510331 6.8704834 -6.94714 7.3021183 -1.5228848 4.196285 15.172852 -1.6275146 11.042714 -1.9928142 -1.3480009 12.029631 -11.564972 -2.1005077 17.652706 -4.8592434 -6.017363 4.432371 5.887581 3.424633 -6.5738125 -9.80502 2.0078263 -11.069396 0.17874877 7.6606345 -4.8666534 -0.6598269 13.198204 4.9759984 4.3537626 -4.173372 -0.8100093 -1.6228178 10.645321 3.2502754 -7.201886 6.645973 -6.341737 14.112565 -4.0186405 6.4011407 -3.6915455 -5.054463 3.8634772 -0.76871556 8.296434 0.7275863 7.8922954 -4.8647933 -3.1609654 2.9812567 -12.168346 -7.1081185 3.4883332 8.631188 8.142392 -10.114655 -8.549297 -3.8855393 12.2429905 -12.061729 7.106533 4.5101414 -3.8377802 9.762342 -8.463359 -0.8667464 -2.2535787 7.4878697 11.681324 3.0577755 5.8485193 -4.0316696 -3.733684 9.62654 -15.556148 12.13144 3.67674 -5.3949604 12.950017 -0.068107955 1.3717784 -12.7476635 3.9358556 11.179204 5.680305 5.9289746 4.648472 12.927041 9.721419 -10.481586 -0.87962013 2.8894997 5.656715 3.5262063 -9.5686035 -10.60759 8.594961 -6.7651715 -0.48974347 -6.447447 -3.0601764 -9.558187 5.941566 6.442323 -1.5531949 5.0975456 5.7833095 11.703226 -6.6224895 -5.7985673 4.119272 -8.522135 -4.7792754 -16.627382 2.1043694 15.302287 5.4794827 -8.117887 -6.3869686 3.4992588 10.285668 0.38702887 1.6512985 -4.384565 -4.8734727 -2.0934148 11.040775 -3.9461794 4.103694 -5.899729 4.21721 -9.814776 0.94302416 5.7348175 -1.3125266 -4.3786583 0.8599577 1.9617332 1.980861 9.019625 5.898468 6.0093126 -8.170105 8.786899 3.7470846 7.892777 -4.1335397 2.3049 5.3632784 5.549932 4.066354 6.843719 11.023637 3.098098 6.1860647 6.0616302 0.12349805 3.4560642 7.631446 2.0813277 -1.5414388 -9.489422 -8.628789 2.7772708 3.383267 0.6013122 -2.3997586 2.4291353 4.2524214 8.222312 -8.928301 -5.4946003 -0.8720677 0.91426176 -13.508703 -4.9768157 2.9203026 3.2267737 8.819821 -1.2675133 0.88558096 4.6388426 -1.1657326 0.75812703 4.123626 5.6137037 0.04633523 -4.0665197 -13.699339 -7.0690694 1.7019475 -6.734608 2.1933053 -7.2186317 -0.19524941 -1.6739035 7.4630375 -5.6524615 -6.7988095 1.9638311 3.9840117 -2.7719207 3.6470048 0.28823566 12.75408 5.028675 -6.808538 1.9014797 2.085144 -11.811251 5.55592 -6.6560097 -0.75158644 -5.028742 -6.7702265 3.7857103 -1.8449248 8.465932 -2.1532693 0.84579384 -3.7960691 -4.5255775 11.300083 10.523026 -0.56352746 -5.623634 1.6689748 -3.4361763 -6.8574195 -13.70849 -5.1452913 -2.3418343 -0.11258054 -0.37919307 -8.378784 -16.293959 -2.436887 14.4798 7.494569 6.892688 -3.0109084 19.37956 3.7837753 -6.866621 -18.362446 1.3159401 -1.7605749 3.465592 7.0825396	Hopane-6beta,7beta,22-triol is a hopanoid that is hopane substituted by hydroxy groups at positions 6, 7 and 22 (the 6beta,7beta-stereoisomer). It has been isolated from Conoideocrella tenuis. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a triol.
40473195	5.256905 8.528553 -1.5363864 -1.4489098 -5.5071983 -10.250895 -4.595602 0.8512434 4.209642 11.265355 9.78297 -6.9071503 -3.5802855 10.363538 3.718555 -0.34245425 10.560957 -2.3957367 -13.373846 7.1820245 -8.64033 -14.422881 -11.066835 0.7907622 -8.572676 2.6930544 -0.95179355 13.42914 -1.0959837 -7.670634 -2.3041215 -1.1334677 -0.43777826 6.3151646 9.805638 2.2372 -1.6565148 7.9586678 -5.5132117 0.5503291 -7.790611 4.886098 9.822665 -5.6010346 -1.6539416 -0.724797 4.12412 -3.67091 -5.6361165 3.6343472 10.025672 -6.2889795 7.213668 1.1086781 5.5531893 6.320443 -1.5158514 4.2498436 -5.297219 -1.5268668 9.20509 -6.0855327 -3.58063 9.369039 -2.7617774 -2.2168348 4.690239 5.075741 2.3265893 -3.0135133 -4.196035 3.2621164 -8.535894 0.9580938 5.8029804 -4.659615 -3.969348 8.469072 4.8281255 5.4652944 -1.6748408 -5.605715 -2.375235 5.1642017 1.0579073 -7.3894925 7.384352 -0.46853217 12.633426 -3.5426536 3.6024227 -1.2175782 -1.5914456 0.632074 -5.01895 8.158172 3.838167 0.2035516 -3.86038 -3.1806054 1.724098 -7.2093678 -10.492194 -1.8295676 4.816301 1.5138782 -5.2364526 -9.92635 -3.1023314 10.520416 -11.532875 -0.11456816 3.2501733 0.4454764 11.571599 -2.4964013 -0.9857197 -3.4234526 5.1192183 6.0541043 4.9754963 1.4325271 -10.436662 -2.3911066 9.189732 -12.103011 10.5507965 7.577594 -3.708036 11.46539 5.287085 2.7493768 -11.153005 3.3530576 11.966777 5.1143956 8.728037 2.4911935 10.209532 8.088324 -4.619483 -0.23103255 -1.5765532 5.164117 4.6210504 -8.063323 -5.764019 6.5512524 -4.146434 0.34193665 -0.047274083 -2.0691485 -10.028354 -1.1737313 3.3024318 1.1976854 8.5761595 6.0469866 6.2097254 -3.0950575 -5.650762 3.2885413 -9.163451 -3.961042 -7.3189754 -4.7751627 11.897439 1.7393659 -12.440388 -2.6271107 2.581134 6.3744426 4.316822 -0.62646765 -1.1799929 -4.9030857 5.2117457 8.540184 0.3973669 2.8476007 -2.6148531 6.8092003 -11.136308 -2.793149 4.9964247 -0.2648566 -5.4814835 3.6556003 2.0590434 2.1129844 8.20372 7.824739 5.8077874 -5.1224566 0.36498353 1.5692836 11.022286 0.49348092 -2.115391 1.3961462 -2.097149 -3.7335386 6.391146 8.675481 6.8290415 7.0909567 4.192528 0.20905952 4.912079 8.9128275 -1.0208163 0.9157608 -4.4928465 -6.380497 3.5152295 0.43007228 -1.6022958 -1.2003717 2.4510555 2.165659 2.6787813 -7.0014563 -4.0046825 1.6837102 -2.2560506 -8.459133 0.3864103 1.01014 1.3110828 1.9723498 1.4116547 4.2795978 3.8170955 -3.4251242 0.68080014 2.9274259 4.8731728 -2.4775212 -2.068036 -9.933114 -3.1946332 0.28671286 -4.9816313 2.6502287 -3.2058506 -4.8450956 -0.09223741 5.5086656 -1.3159261 -5.1711855 3.9102721 0.9399259 -2.6173356 1.8343908 -0.66554725 6.1340446 3.3083005 -2.893355 2.6820579 1.3258301 -5.1733527 0.36659506 -3.2556353 1.100218 -3.2757192 -5.897096 1.1846021 -3.6047688 3.3263836 -4.0443935 0.7003082 1.7856412 -2.2994382 5.3274517 11.698542 0.07636508 -1.2430934 -3.3818667 -1.5415457 -4.7801514 -6.8079224 -6.9686756 -3.4261975 2.3392375 2.449721 -8.13217 -7.985681 -0.3549366 7.8277 3.3539584 3.6464336 -2.2085304 12.914431 -0.16792817 -1.913456 -8.509803 2.4244862 -0.10215425 3.741297 7.381577	Prednisolone phosphate(2-) is a steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of prednisolone phosphate. It is a conjugate base of a prednisolone phosphate.
442493	9.087033 7.88469 -2.806537 -3.0860977 -5.7005167 -6.0059633 -11.722672 0.34138417 0.6446772 9.500727 5.2681675 -4.947859 -3.611307 13.235135 -0.72479117 4.054305 14.06725 0.92045355 -10.653528 9.215937 -6.503072 -5.567889 -13.045763 -4.1875696 -10.025929 1.7079542 0.9344051 17.211983 -1.8041656 -4.761797 3.5263999 1.4143146 -0.090654634 8.032346 14.572614 -6.05992 -0.9087861 5.997701 -6.428467 -4.738865 -8.315156 3.72931 9.633786 1.2234913 -0.8448795 -4.2374454 3.5284874 -3.253273 -0.14624754 6.171436 5.5354357 -10.838945 5.70748 -3.9613836 3.6754417 5.4225636 -2.82736 6.062876 -6.992214 -0.44111824 6.417651 -4.668608 -3.884841 18.227715 -4.6207814 -5.215163 -0.30171016 5.584223 3.6986668 -4.5838366 -6.507267 6.543073 -8.101975 -1.0124767 4.8723536 -5.9025517 -7.226189 13.198915 6.860804 7.7325263 -8.428723 -2.545662 0.9732452 12.125106 2.2145975 -11.810986 6.9872494 -6.512156 17.794388 -11.214968 2.3598826 0.2560282 -3.3168602 2.6067648 -9.000617 8.407478 -5.955701 -0.99507225 -1.6552886 -4.796526 3.9903812 -11.550979 -12.263047 -1.1119517 12.924439 5.8385944 -6.894482 -10.164591 -10.731613 13.047899 -4.6380672 -0.729337 5.829033 -0.9936949 15.660568 -11.888472 1.0677106 4.339943 9.89406 5.878635 0.5085117 3.0090106 -6.6198535 0.4371825 9.589043 -15.43208 17.668821 5.2278666 -5.064852 10.212623 4.3806853 2.4141438 -16.49003 10.304942 14.993256 1.8460776 9.336367 4.815261 7.5812025 11.665471 -3.8074079 -0.39512157 0.9466036 4.445368 2.87409 -1.0594547 -8.68887 13.795478 -8.267616 4.3988657 -1.180903 2.4067345 -8.923608 -1.2031429 1.0371212 -3.8114982 10.004923 5.45895 8.668745 -5.7643437 -15.924276 -1.3268203 -12.442046 -4.651077 -11.180426 -8.008922 16.62592 8.932124 -8.380116 -3.8265991 -2.4087248 3.7965107 4.5525494 0.8341215 -2.7027996 -1.5974565 -0.35111403 13.251806 -3.3067656 5.0099216 -0.42096758 3.8743644 -7.622776 1.0021694 7.388146 -6.010892 -0.028331354 -1.4644964 0.26242894 3.6907525 10.423353 5.974106 3.7756755 -4.9602847 0.49809402 5.3666725 2.718656 -0.58370674 3.5117745 8.315648 9.469038 0.5087072 5.1214476 7.117242 7.824625 6.8696327 3.281228 -0.89077806 -0.74649835 8.597077 5.4600744 -2.8240764 -3.468426 -2.7649481 3.3029933 6.797289 4.627321 -7.7754455 -7.021963 -0.51128894 7.322582 -10.487881 -2.4471045 -2.827471 -3.5803897 -8.046175 -7.094249 -3.5642798 -1.0504304 3.7283592 0.3837338 -4.8098264 4.6411033 1.892225 2.5265126 6.4715014 3.9364944 3.8165123 -2.9750614 -5.457283 -3.892244 -8.0843115 -7.2932215 2.538063 -5.259836 -3.591731 -0.2122735 5.015157 -3.1044595 -7.5369825 8.281086 3.1759317 1.4089593 3.1282558 0.032662235 7.402669 7.023547 -10.973402 -0.12340247 -0.6078275 -8.0589905 0.8911452 -8.8066845 -1.6726848 -10.556085 -4.034437 -1.1212062 -4.446232 8.595972 3.1479018 -2.7645257 -4.3158917 -2.9786966 5.180395 12.2750435 -5.180292 -2.4944673 -6.7981067 -9.445261 -7.2715898 -11.622699 -6.022547 -2.5394812 1.9683282 -0.9062828 -13.652607 -10.668284 -3.1981707 9.630569 2.6726646 0.25454456 -8.558916 17.977942 -2.521819 -3.8020093 -14.82377 2.7296104 -3.97254 2.3434472 7.151248	Oxolucidine B is an organonitrogen heterocyclic compound that is lucidine B in which the hydrogen at the 4a position of the dodecahydrobenzo[5,6]cyclohepta[1,2-b]pyridinyl moiety is substituted by a hydroxy group. It is an organonitrogen heterocyclic compound, a tertiary alcohol, a tertiary amino compound and a decahydroquinoline alkaloid. It derives from a lucidine B.
71668355	9.825796 21.40952 7.6386404 -11.758554 7.406673 -24.954704 -6.19841 18.90813 1.3933825 15.9563875 20.349083 -17.323954 -0.10464755 5.7295628 4.86081 -13.498648 4.9780836 3.6094148 -35.157322 10.425142 -23.068647 -19.065266 -17.63427 -23.607893 -18.057146 12.560741 4.459211 22.395325 -11.72706 -18.083464 -0.7458502 -5.6302853 1.579965 18.440752 23.578661 11.595605 1.0473951 26.768732 -1.6735628 9.4550705 -13.9500885 -7.215497 -3.9975622 -9.247587 -22.868288 2.0881195 6.729456 1.4125953 -4.7949195 10.283847 26.278713 1.4171295 17.760883 13.873486 20.455643 -10.683559 3.399311 -3.0941956 -8.413609 -13.840807 5.0355167 -18.1528 8.413355 20.566254 1.7543807 -0.41792762 7.0158033 0.25696367 7.769519 -1.1484225 0.9193971 5.423073 -21.58003 10.247711 -3.13979 3.1414635 -18.372736 10.983495 7.491987 6.0073214 -12.138595 -11.272201 -0.6357133 12.12532 3.3946214 -2.2309856 13.947198 9.814418 22.635237 -12.786053 -2.2409792 3.839117 10.941127 1.3162041 -7.7606773 -0.60547423 15.508915 -1.4643852 9.240572 8.298257 12.54434 11.373858 -13.415228 -1.4404981 -8.837875 0.9484447 2.2316449 -1.5520014 11.129255 26.598665 -21.061274 -0.74844056 -17.430418 -3.880971 15.178417 0.391642 -4.5814443 2.49268 17.87285 18.85369 27.27865 -0.96087414 -26.5373 -0.55386555 14.657464 -33.355217 31.735884 22.581537 -1.6573246 25.020773 20.060953 -5.7938414 -18.80601 19.789387 27.975176 -0.40693277 11.20369 1.182618 33.584137 15.021256 -4.6404834 -5.120943 4.772623 19.166632 32.343548 -31.599318 -7.443561 32.431473 -27.369028 2.949789 15.501851 1.0468 -26.791105 3.2149732 -8.545576 6.798229 19.867205 26.203041 31.260748 -10.880272 -19.786655 5.1123548 -23.040834 -15.238835 14.704238 -10.800551 28.056301 18.068233 -20.860126 4.0105257 9.460773 17.232279 9.49267 -6.0496407 0.06732802 -6.9659386 30.997326 11.993131 -6.5214906 -13.309656 2.3922827 0.9930303 -9.28345 -2.5933914 16.109892 3.4061465 -4.483946 -2.9784493 6.887041 5.53235 14.780484 21.076212 0.059640154 -3.5442195 -7.5465837 5.9533863 3.526657 0.9412269 0.85132915 -0.2179329 -12.843973 -10.863378 13.034515 18.542486 3.8469763 -1.3510267 3.2024908 -3.3189642 13.503055 12.68856 -1.2293382 3.0474262 3.978534 -3.4286323 0.068161875 8.470516 -7.7257466 5.1201496 18.431581 -2.864998 -4.804058 -3.3182287 -12.469231 9.913927 -28.034014 -8.455836 -7.3199706 -0.966958 -3.1296546 2.6662295 -1.1581473 13.797496 -8.429703 -9.589282 2.4593391 2.0959077 25.534657 -5.3402667 -4.4781075 -4.667406 6.264898 -2.2907932 0.81325996 -8.693391 13.895971 2.0476708 4.698613 -7.2553463 -6.013165 5.647022 17.841976 6.431413 5.196489 1.3898009 -0.9546664 5.6114235 9.593617 -23.332653 -9.910626 -7.85608 0.66086835 -11.534604 -3.8792448 -6.2049184 10.378978 -3.6474438 6.39669 -0.7113868 15.068628 -8.0901 -4.029189 3.602892 14.920324 1.1038668 20.954714 12.771837 -2.7712831 -14.856123 5.849284 -0.022329427 -1.4403528 -6.57284 -11.492715 -1.2124174 18.950867 -4.588778 0.60625696 -9.125273 12.083523 0.19496606 21.479229 2.7033064 17.616991 -6.01307 7.072809 -19.56236 0.841237 9.340831 7.864408 10.4481945	(11Z)-octadecenoyl-CoA(4-) is an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-octadecenoyl-CoA. It is an (11Z)-Delta(11)-fatty acyl-CoA(4-) and an octadecenoyl-CoA(4-). It is a conjugate base of an (11Z)-octadecenoyl-CoA.
175647	2.8808987 11.591637 -7.986612 -6.526908 -1.0978429 -6.1009583 -11.872497 3.8227134 -5.1314692 8.139599 6.1869082 -11.744589 1.5516773 11.799743 -0.5011047 -3.6271088 7.109229 1.215631 -13.254299 10.676905 -5.220401 -4.1096706 -11.50636 -10.653127 -8.183825 3.6292999 0.47080866 12.465545 -3.6489203 -13.35117 4.1288342 2.6088226 -0.80625737 15.676711 12.485811 3.0348115 -3.583633 6.4286847 0.4164361 0.30443546 -7.75539 2.6479018 5.6058855 3.4620588 -10.229581 -1.0123435 11.450026 -9.183047 -3.3158693 0.49143994 12.279812 -1.7759637 7.560481 4.174305 4.284126 1.2864622 4.3342085 -2.1933303 -6.10965 -5.558901 -0.56612515 -11.44908 1.7219169 17.642612 -9.074449 3.2419834 0.60594136 3.4050999 -3.862074 3.7718463 -0.48549253 7.269634 -14.125759 -3.9125242 -5.862068 -3.1741288 -13.112753 9.887085 12.741653 13.608321 -7.361027 -6.235652 0.2465477 12.159979 2.8942804 -0.036219656 6.681654 5.9946346 21.968674 -10.79704 -10.870612 -3.4691226 -1.7529839 8.683492 -9.406563 6.3974757 1.799676 -4.965311 -0.73038244 3.5715353 5.4634 -12.110393 -12.554944 -2.2677226 3.4864438 -1.176023 -1.5326475 -5.816516 -8.349014 14.855936 -5.8903375 -2.7253191 -13.802925 -5.894607 9.729653 -5.460371 3.473222 7.0937715 5.2802253 12.329248 5.7170205 -5.6009393 -9.18859 -0.16993204 12.677483 -16.075167 26.802135 9.304583 1.2792772 13.274022 13.934859 1.6626052 -21.307453 16.1469 20.44577 -0.2886694 3.0656266 0.2432276 13.318736 10.532218 -6.044184 -0.41570082 -0.77431273 5.2108746 12.553661 -9.828164 -7.419564 18.151552 -13.408227 3.1117992 8.153762 -2.714769 -12.496283 3.105873 -3.0648422 -6.9298587 9.6061535 7.634103 11.573408 -14.935674 -11.448508 -1.3374832 -23.377466 -3.9252887 -2.353673 -14.617121 25.659805 13.225255 -1.7747761 -0.3042498 -1.8384918 -3.1627457 16.295637 4.289328 1.7081026 -5.373575 8.4444895 10.955983 -9.747933 1.1135063 6.789151 -1.3310674 -5.0646725 -4.6342263 8.763348 -3.4094267 -4.1002393 7.529554 -1.7649798 0.51081693 22.533571 4.9070687 6.2325916 -5.218093 -3.7159553 -2.2545877 -1.5850661 -0.5123814 2.7776427 1.1197877 3.8354402 -12.487547 4.0039577 7.543179 3.182133 4.5343814 6.2554855 -3.036387 6.6649623 6.6535974 5.1788063 3.0390418 9.524032 10.154584 7.3187666 13.143544 -4.3537345 2.091116 -1.0405886 1.0342681 6.6986623 -12.737698 -8.387422 -1.8439258 -17.49274 -5.0250707 4.2866764 -7.371832 -4.575375 -1.0525002 3.5024004 6.192802 -2.2387004 -6.496576 3.0295982 10.361746 3.8041492 -0.029345632 2.8133605 0.1573777 0.8066591 -10.265868 -5.9924893 -1.7270324 -3.163623 -3.7183712 9.737135 1.8422801 -5.3856053 -0.42870486 12.27311 6.6914277 3.9979286 -0.025859177 -5.6457796 6.338228 10.388459 -10.992195 1.7117972 -10.4209585 -1.434155 -4.5246162 -10.879101 0.9474969 -2.853915 -1.5774076 1.0981889 5.681008 10.336256 8.740813 -3.3727362 0.8488648 7.524655 13.024972 17.62219 -9.188403 -2.3681412 -6.260687 -7.8728538 -9.336811 -9.965174 -7.414587 -4.519146 5.1505747 3.9817126 -3.5387256 5.527541 -3.7079535 1.6243677 -3.3784828 9.236101 -2.5148096 11.392536 -3.1793485 4.247094 -19.82597 2.7810922 7.4740167 1.5421686 4.908848	Cefotiam hexetil dihydrochloride is the dihydrochloride salt of cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester. It is used as a prodrug for cefotiam. It has a role as an antibacterial drug and a prodrug. It contains a cefotiam hexetil ester. It derives from a cefotiam.
134160312	-2.3723998 18.730532 11.7313175 1.1416024 3.7770848 -47.35492 3.9475777 -0.061802484 30.172827 8.436479 -2.272671 -12.146258 -22.237625 18.344671 12.839017 -7.706214 11.483385 -17.644276 -58.161636 27.132254 -12.859153 -32.95108 -26.391594 -12.353002 -24.217518 6.2355123 3.3619516 13.91491 3.2575414 -13.240308 4.4519043 -2.458677 7.5709615 19.790424 41.23479 -1.5155813 -11.182435 24.483578 4.508141 -1.659696 -28.054234 8.80029 -4.656764 3.7113261 -6.009666 0.4580931 -1.9284909 14.164228 -1.3631008 48.05737 15.7704315 -7.3928947 22.214333 1.6501969 35.23727 1.2652805 -9.195191 19.76668 -9.164229 -3.7124999 7.9550695 -17.617887 -0.93429375 14.209788 -11.439382 -2.7041743 8.142721 9.362706 -1.5454313 -19.37536 1.6517403 10.856545 -18.938143 13.351695 2.7118409 -13.6911545 -37.680164 28.741732 -5.730034 5.723665 -18.750216 -15.959525 -10.109894 4.8197126 11.135542 -2.9437718 22.339962 7.3642535 17.114777 -10.489491 -2.1890385 -1.7921764 -0.24477454 4.4436984 -2.8811536 -14.179798 20.116428 6.731998 1.0400486 -7.909736 20.956362 -0.8748444 -31.238508 -0.45926464 21.646626 12.108698 1.7732738 3.0883534 4.9119825 9.759701 -14.643654 15.3712845 11.337647 -6.254497 34.95481 -20.861177 -12.543854 8.48625 25.841076 17.258385 24.175411 7.8101807 -29.463455 -8.576636 13.414108 -48.81449 35.73442 17.316916 -28.3593 18.095314 -0.92264307 6.846583 -24.614147 36.103554 51.074074 12.669193 15.099176 -5.6560616 30.88499 31.399544 -19.897259 0.97813314 9.555644 8.786013 52.741558 -15.365863 -18.676062 37.551563 -29.34644 6.5271473 23.906202 9.573063 -20.864008 6.838664 -2.936156 18.432606 40.949886 24.182037 44.70457 -9.390438 -41.10602 2.7881021 -19.048431 -1.3619752 14.871678 -5.3962502 67.624886 16.776026 -21.524513 0.20087245 18.95157 24.807983 18.778347 -8.938414 -7.4732304 3.5827928 29.27349 25.53933 -5.589225 -2.240548 -25.993086 6.897783 -23.521881 -1.0824603 4.44229 -8.33892 9.2694235 -21.192131 6.6389055 -4.4629 14.565415 12.373775 4.127522 16.814512 2.4189312 18.546764 2.024629 1.6174991 4.5950484 5.3596883 1.7244596 -3.2604244 12.946544 30.938616 14.585045 -3.7573326 -8.967431 0.072304204 -3.3242688 19.666477 5.209823 -7.187364 -20.371313 -11.216445 -14.081236 19.90564 -4.0793824 0.88703465 12.000084 -16.925816 -6.815364 -5.107532 0.6722718 21.498941 -9.232384 -23.597872 -24.208437 4.295955 13.291804 9.162814 1.3776722 6.1462526 9.67801 3.9589853 -6.4216714 2.587871 29.775925 -1.0779904 -32.876427 -14.8492155 -8.921206 -6.7274013 -1.6879907 -3.7442822 21.307537 6.3315835 3.4594917 -18.730783 -4.63205 -4.320028 6.4367266 8.16987 -14.777108 11.913707 17.286404 22.186527 -1.1980593 -36.52869 -18.182262 8.062385 -18.650227 -14.277402 7.323804 -2.1280334 5.606123 -12.4928 17.356009 10.392081 19.95878 -2.8508697 1.8778 3.5083454 2.1187236 -0.69408643 37.048885 35.454243 -1.4570082 -16.817528 16.990303 14.983574 4.8717833 -9.913213 2.4686182 -0.3901672 22.82223 -20.656725 -14.335287 -11.746557 28.875921 8.117079 7.9885416 -11.786863 40.987946 -1.8183103 13.289121 -30.84563 -5.7601733 -9.362243 17.197308 9.812364	Beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-D-Araf is a branched heptasaccharide derivative comprising one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.
135563666	6.6332784 8.47961 1.4447145 -4.0507903 -4.43491 -15.562284 -3.4734867 0.74443984 6.91674 10.76661 5.0839076 -9.267724 -6.5216227 11.744432 2.301286 -0.59507585 11.16583 -6.925889 -19.732082 11.016236 -11.1873865 -14.911718 -13.884329 -4.789531 -14.031576 5.2354198 3.8531108 18.244692 -0.22423664 -9.244751 1.2527472 0.8300463 -0.61878437 11.034418 19.8148 -0.83774996 -4.4559336 9.631454 -4.837338 2.1555552 -12.447006 1.5962162 9.83896 0.95090485 -4.590935 -1.1358997 2.6049588 2.557476 -2.4832168 15.248482 8.557895 -5.813246 10.823389 -1.169919 10.268277 5.262502 -0.41696918 9.993845 -3.632905 -1.074121 7.844598 -10.877837 -1.8059883 13.69641 -6.5183506 -2.7723596 4.3415565 5.648182 3.1905124 -9.762914 -4.707065 6.353131 -10.59711 1.6907651 2.9401343 -8.644795 -10.681952 13.778961 2.39147 4.91227 -7.271693 -6.2578607 -3.498246 8.542599 4.7572985 -8.404178 9.650931 -1.4351519 14.7741585 -6.156097 3.8451161 -1.2346902 -3.5213234 3.1197305 -3.9161658 3.2885814 2.6688364 2.566394 -3.535626 -4.38358 5.9301014 -7.9521227 -14.728716 -0.26436588 8.426701 7.0967994 -8.981582 -6.68572 -5.009225 10.541146 -12.393719 5.0754185 7.6025414 -1.2513187 13.429475 -10.664673 -2.1332073 2.2152238 11.006988 10.911563 9.799451 3.8025694 -10.815003 -4.354264 8.359457 -20.613033 16.958145 8.480489 -11.098281 10.238853 4.8391366 2.4689453 -14.810886 9.215239 16.957573 3.8719332 9.208794 1.8432708 16.037575 12.308206 -10.66844 2.0887418 3.6553524 7.0879345 11.920491 -7.7629232 -10.373064 13.87868 -10.651284 2.5789633 1.6428514 0.899624 -11.252083 2.2794433 4.7236047 0.79720455 15.544641 9.669782 16.07428 -4.6013613 -18.046997 2.1021845 -10.600192 -5.209923 -9.213633 -4.959787 22.174786 6.3479557 -10.548255 -2.0373032 2.331145 8.714068 4.854264 0.9818421 -3.909274 -2.6219988 6.9473143 15.133929 -3.8804243 -0.2782371 -6.5055385 7.664731 -10.53528 1.2577637 5.634267 -1.5432934 1.7343997 -5.9293203 4.6450467 4.2234244 11.024245 11.263841 4.9089627 -3.4807901 1.3384825 7.226548 6.3994575 2.8401628 3.7392216 4.8722157 3.76748 2.1772943 9.755674 13.637196 7.50376 4.349665 1.661164 0.6916039 2.002519 10.578888 1.5472358 -3.905799 -10.973274 -7.9355927 -1.0949085 5.960241 -0.16991937 -4.8965344 1.6452073 -3.0730798 3.1338136 -6.9360995 -4.637172 6.098523 -2.9072528 -12.354062 -9.614626 2.64478 0.8869753 8.376224 0.97071886 -0.570739 4.631359 1.2539102 1.450722 3.9037323 11.864612 0.12796395 -6.245409 -10.1302395 -7.3010483 -2.612556 -4.0780706 1.5283182 0.1945805 1.0750735 -1.3304688 2.4718063 -4.4143925 -6.459605 6.367289 2.5065224 -5.995495 5.3951173 3.9423385 11.895033 6.2679987 -12.273854 -3.524323 4.313444 -8.519995 -1.4439229 -2.000712 0.28566322 -3.0694132 -4.2946 4.9364166 -1.6662321 10.92907 -1.7864509 -2.6827297 -1.1991767 -1.2474401 5.927541 16.755001 6.7104244 -0.37049377 -6.978799 0.4441387 -4.300705 -7.0065713 -5.878985 1.5072079 -1.096016 6.100519 -12.557227 -14.032453 -5.624088 15.458222 4.9694734 5.7519016 -3.6959133 21.092463 -1.4642438 -2.0399559 -18.953955 0.0025956035 -4.037644 6.991338 6.731718	Chenodeoxycholate-3-O-beta-D-glucoside(1-) is a beta-D-glucoside resulting from the formal condensation of the 1R-hydroxy group of beta-D-glucose with the 3R-hydroxy group of chenodeoxycholate. It is a beta-D-glucoside, a 7alpha-hydroxy steroid and a carboxylic acid anion. It derives from a chenodeoxycholate and a beta-D-glucose.
5281233	4.560236 19.163567 10.163294 -6.683234 -5.509568 -43.154247 -6.3469887 -0.4508168 13.89104 15.261799 12.062683 -13.518498 -5.3456545 15.163196 12.833089 -11.192381 16.957289 -12.68062 -52.68995 21.194519 -6.855904 -29.862621 -20.709728 -16.67299 -26.767488 2.8765001 14.047855 25.8379 -1.1435398 -17.994226 -1.0128359 -1.886054 2.6395383 18.675423 43.084194 4.5670056 -2.5423632 16.420223 9.965132 2.051568 -14.325773 6.920808 -2.171446 0.13987778 -6.477388 4.0171785 -3.2256608 8.9112425 -1.873976 31.48138 20.35054 -2.8665886 14.670531 3.9702013 25.72839 1.1162399 -11.774568 15.3714485 -2.4590943 -7.0859537 10.631112 -13.676336 -1.4845283 16.630833 -13.1255455 4.811967 9.04207 6.0768914 5.902027 -20.328627 11.365465 10.401365 -26.814953 8.016193 -3.3900318 -10.215499 -38.7627 26.53079 -0.4112575 10.428553 -18.099634 -11.820575 -8.282249 15.378487 8.535095 -5.695261 8.642744 -0.8200524 17.484777 -7.754628 -0.76065433 -0.3911386 6.0927978 8.581258 -3.6828544 -9.13338 17.527216 3.6709075 -3.497036 -7.2129626 20.894243 -3.8194132 -27.194418 -3.1650639 11.515562 13.340752 -2.024062 0.9431497 6.3014174 9.381609 -10.656145 11.118139 -3.11615 -12.045571 23.091856 -18.735634 -12.891001 16.894417 22.584839 21.263384 23.107765 0.5493865 -8.185118 -5.8850465 12.08062 -43.88878 33.144657 17.746803 -22.781408 20.096786 1.8362694 4.070927 -27.200396 29.827265 42.32105 4.3409653 8.506283 -6.0632477 36.863686 30.10426 -13.724392 1.4009469 7.8471465 10.289795 43.30905 -30.389433 -19.519491 29.70306 -24.797045 0.66074276 9.950949 5.4972405 -23.963093 11.441998 6.624487 6.622835 24.89104 23.392021 42.408764 -11.801279 -39.01058 11.215413 -8.218473 -7.8124833 13.102396 -2.8295841 50.001144 23.994808 -22.1213 0.33059472 12.277163 31.449522 10.978246 2.6027799 -9.650573 4.546457 28.925177 24.64985 -5.1386085 -3.212984 -14.1318865 2.2719731 -26.911367 -2.264707 3.2406278 -6.2385483 -4.657708 -13.4633045 1.4836037 -2.45237 16.463722 17.477873 9.4332075 6.393001 9.036477 19.802418 15.640924 -1.812316 9.743579 8.55396 4.045732 1.1728269 9.310684 23.659286 5.330466 -6.137194 -0.12791269 -4.5893903 6.7320104 11.2187 3.5911613 -0.60518485 -7.985064 -11.494244 -3.1334581 11.544267 -1.5096849 -3.7470598 13.22027 -9.006245 -2.6629775 6.100808 -7.2422533 16.98381 -11.879814 -8.837882 -20.232153 5.787809 10.508088 12.939008 3.9726465 8.136814 5.7736163 -0.6743009 -3.1389842 -1.0461978 17.755667 -8.318517 -28.84016 -19.840874 -11.244333 -2.0593188 -2.7426038 -7.547364 12.054227 10.194889 -3.6559062 -10.651486 -8.559798 1.4231313 7.8626437 9.29206 -10.4101305 9.68154 12.835942 12.786134 2.8283083 -23.02874 -14.682206 2.8209574 -12.088951 -14.928188 -0.093704104 -4.3636913 -0.18046814 0.0070382357 21.189829 9.752012 18.437975 -5.0254755 -3.9137452 -2.7374907 3.8387282 5.944262 19.024776 28.699282 -2.9176679 -4.124687 14.478416 8.901108 -9.55541 6.7553535 -2.340653 -1.4908752 15.992116 -10.809645 -9.528212 -7.568033 23.323036 13.321732 12.440225 -4.5906 28.728735 -0.16885996 4.3653107 -24.524738 -3.482349 -2.8445764 17.55257 10.420771	Crocin-1 is a diester that is crocetin in which both of the carboxy groups have been converted to their gentiobiosyl esters. It is one of the water-soluble yellow-red pigments of saffron and is used as a spice for flavouring and colouring food. Note that in India, the term 'Crocin' is also used by GlaxoSmithKline as a brand-name for paracetamol. It has a role as an antioxidant, a food colouring, a plant metabolite and a histological dye. It is a diester, a disaccharide derivative and a diterpenoid. It derives from a beta-D-gentiobiosyl crocetin and a gentiobiose.
6442778	2.9206376 7.1669073 0.7121749 -5.6980104 -2.2514572 -5.470294 -5.469096 1.5242666 -9.025582 6.6376667 10.748204 -7.0314083 3.7672248 1.4097186 1.353517 -3.4002442 4.5675845 4.9353824 -10.640861 2.7576334 -1.2265377 -1.9444432 0.7119541 -9.317388 -4.935137 4.604205 2.2715538 10.917695 -4.975311 -6.000868 -0.11944115 -5.5928164 -3.9073377 5.10916 12.385162 7.58398 -0.30444753 9.00865 -0.5772084 5.707931 1.3796608 -8.11314 -2.226116 -1.6215835 -8.773497 3.0384896 -0.5549741 2.2538054 -2.7620943 5.3335238 7.413227 5.6425 6.924648 6.1898937 2.2631853 -5.1112976 -0.9183484 1.5342196 0.3816604 -4.741244 0.66019756 -10.331113 0.41514632 12.481886 2.5803723 1.0162797 2.7441905 -0.56569916 4.2211075 -8.40291 4.165263 -0.61968255 -4.4641633 1.6875539 -1.4938688 3.2109668 -2.9785967 8.167139 4.730956 2.8049865 -4.3839326 0.6497289 2.8140366 10.222029 2.4981465 -2.0984912 -1.0079405 0.31294662 10.700183 -7.4725833 1.6789521 2.8551404 7.3367796 -2.6385393 -1.6277034 -0.22816876 -1.3292646 0.8218858 0.96791315 3.2679837 3.8712287 1.0316198 -6.0925913 -2.5321338 -6.5601654 5.2790184 -1.968617 2.0144138 3.864856 6.8632045 -4.672625 0.29354292 -11.216293 -4.7908936 -1.2472519 1.7102859 -6.925311 8.243199 5.9957128 9.124635 12.484806 1.1715548 2.681544 0.90352786 8.153162 -16.443724 8.506491 13.13522 -5.9865327 9.033301 10.147711 -6.806448 -4.9065833 2.5048778 7.933676 -4.9182096 2.5571294 0.24692051 12.139022 3.45293 -3.7481384 -0.19258988 2.3095145 4.903055 8.472533 -15.225665 -3.6253428 8.635421 -7.569316 -0.29503715 -1.4035568 -2.4737902 -10.957573 2.7249238 -1.6639454 1.3617393 1.2708712 8.466609 13.631591 -3.222506 -10.985366 5.3578043 -1.163323 -5.303545 8.586309 0.6120415 3.7832558 9.291672 -3.8892028 5.3090143 0.13738939 7.1791763 -0.023479313 3.20362 -0.9198791 2.2105274 11.780559 3.8544369 -7.2168884 -6.403863 0.8283602 1.9077716 -5.3217096 0.5773399 7.8890185 2.678607 -4.518351 -1.2493601 4.7135115 7.0858445 2.1801558 10.746484 0.41325724 -1.8975114 2.7709532 5.4040923 6.7545424 4.1507015 5.348198 2.2874274 -0.47921672 1.9417049 2.5485914 0.658658 3.3480666 -5.3042693 0.9144346 -4.5037417 3.3881938 -1.4623846 -2.6823657 3.170224 6.3442273 -9.029411 4.168789 -3.8254495 0.3223249 -7.1975346 6.236819 -4.8494244 -3.976416 9.410385 -5.6908083 4.5280843 -16.509415 4.783333 -7.7680287 0.104478374 -4.785929 5.566027 4.8018575 1.7326007 -1.0916616 -5.658414 3.7118652 -0.0008665081 10.101732 -2.7106462 -8.095498 -6.151202 -2.7489808 -0.79806274 1.9406159 -2.0962594 1.1471668 3.9136696 -2.5997872 -0.11911552 -4.9695034 11.197195 9.101847 1.706095 -1.5761707 2.5576837 3.280993 -5.534668 10.035026 -2.6932924 -8.134583 -4.763217 4.5520935 -5.0534577 -3.5087676 -3.5689692 2.352122 2.5613275 6.882687 -4.134377 8.579935 -2.9549663 -4.082482 -2.142081 -0.57969254 2.1323237 -0.6947254 12.033282 -1.2078787 1.2984723 6.927028 -4.835931 -7.5767775 6.472434 -2.2166054 2.1134605 7.588324 6.864561 0.9525501 -4.4401197 7.0143633 6.6644583 4.972774 1.1686761 5.5967374 -2.260322 3.1243753 -2.9340103 2.495116 1.1327109 1.0720906 2.5870633	18-HETE is a HETE that consists of arachidonic acid bearing a hydroxy substituent at position 18. It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 18-HETE(1-).
23724634	8.268686 7.583396 1.6838945 -10.780163 -8.765424 -11.332698 -11.332634 2.1845667 -10.618703 13.853724 19.726933 -7.6932206 13.803007 4.3734627 7.8192587 -11.3306465 10.8218355 -0.26625237 -18.472898 1.2241998 1.8970639 -8.800846 -5.0639834 -13.119579 -11.570178 -1.1881598 13.282792 23.98595 -6.0003567 -12.950184 -4.377922 0.88023686 -2.736898 4.418223 19.447786 8.632952 4.7441106 1.1097466 6.6616387 3.133486 8.072743 -0.54797024 0.4639906 -5.7373147 -3.0837903 7.707735 -2.2268982 -1.3896515 -1.5180645 -2.3572738 12.134773 1.6733384 2.3933525 7.738896 2.4141378 -1.0033203 -6.6831784 1.2712514 2.9550052 -8.351244 8.392168 -2.9496946 -1.1530106 11.842766 -5.773635 6.722134 5.4885693 -0.39651826 10.086242 -8.992211 13.769169 2.551276 -18.978855 -0.6343057 -6.9912906 -2.0171301 -15.675294 7.7604275 6.9203444 5.192196 -7.316162 0.7794859 -2.1888285 14.5374775 2.3460908 -3.0607765 -8.273893 -6.8538423 8.218353 -1.6636399 0.9219854 2.0470657 10.666829 5.164627 -2.597894 -0.21445757 3.1775203 -2.7272534 -3.2700968 -1.5217361 8.535637 -4.6741996 -7.967711 -3.518034 -4.5402703 7.9682484 -4.1043196 -1.0949644 6.116017 4.6614017 -1.9078093 2.884942 -17.536947 -10.701903 -1.6150446 -6.5010095 -7.711536 12.990579 7.2388344 15.769413 11.593064 -3.129406 17.668497 2.6648357 6.7272277 -18.889307 12.110201 10.256249 -4.143263 10.094419 4.058547 -2.5458822 -14.692972 8.60858 9.706675 -5.710888 -2.8973165 -1.1790601 22.988228 12.830208 -3.2785885 0.26689333 1.5745476 8.801089 9.950339 -30.344223 -8.227303 6.5757613 -9.005756 -4.1871004 -10.04055 -1.291851 -14.469628 9.225816 11.033009 -7.8280206 -2.3930242 12.064776 18.461357 -6.808093 -15.350141 10.70792 3.3563988 -9.675585 6.4568543 1.7629861 3.4303346 17.60914 -9.956882 0.601791 0.32051325 19.068287 -2.2656972 9.423316 -7.930148 0.7062272 15.189312 10.077422 -3.969817 -5.0043287 4.2426853 -1.6645838 -14.822207 -2.9378338 3.0650015 2.6526332 -14.677252 1.1005253 -2.940816 0.12424499 6.3080015 13.558917 8.65977 -5.808125 9.884464 9.20309 16.971113 -4.372255 9.266697 7.319764 5.1512628 4.3725667 0.5963359 4.3354373 -4.6523943 -5.5835543 6.454122 -9.184914 8.972323 -4.2849636 -3.9286926 6.7683163 7.8950787 -7.564268 9.452225 -3.691825 4.217408 -7.47534 6.3235683 0.8247258 1.1041404 13.815138 -10.156822 3.4983897 -11.199448 10.701589 -5.198324 3.9734235 1.1837935 9.086243 1.6504396 6.796609 -0.6873346 -7.393904 2.7016697 -4.524098 -3.1367497 -10.974945 -10.238651 -15.10342 -5.0958056 4.5230446 0.62336296 -6.8060913 -3.5772796 9.091549 -5.53446 1.8379189 -7.346493 9.385079 4.454515 3.2631173 0.6052142 2.0550604 0.98530596 -6.5232487 7.6117764 0.13627554 -4.9874406 -5.8117433 0.26864356 -11.036387 -8.2209015 -2.8903813 -4.6792192 11.224916 12.43163 5.08582 7.736002 -3.8511279 -7.0042486 -5.9859495 3.8287904 6.817934 -6.526618 7.523548 -1.6169449 10.016596 4.9295144 -0.7434958 -16.9232 18.97645 -5.714233 -1.0331897 3.0727348 2.5921257 -0.5860306 1.6772506 9.029868 11.211365 10.30642 5.3089547 0.88617194 2.3429058 -4.4380865 -4.877319 -0.80086863 6.064009 7.051849 3.8117888	4,4'-diaponeurosporenoic acid is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a bacterial metabolite. It is an apo carotenoid triterpenoid, an alpha,beta-unsaturated monocarboxylic acid and an olefinic compound. It is a conjugate acid of a 4,4'-diaponeurosporenoate. It derives from a hydride of a 4,4'-diapolycopene.
118701012	-1.9838233 7.06167 -0.3767796 -0.8910378 -0.0035095252 -13.939278 -2.651953 1.5188088 3.70198 1.5211921 0.17392462 -3.5250154 -2.6989725 5.4119463 3.989657 -1.1276534 4.2783313 -0.8701194 -13.354501 7.520337 -4.280715 -6.6431 -2.9881654 -5.399172 -3.5962222 -0.85549295 0.27163237 5.3323617 -1.241896 -4.073664 -1.9570471 -1.3091749 3.5637183 5.329749 7.205507 3.1573868 0.367385 5.5990953 1.2626745 2.3172681 -5.5632963 3.9997804 0.20180887 -1.7800714 -2.5794208 -1.574587 2.9373446 1.7878419 -1.4356247 9.617911 6.1718264 -0.59396785 4.7258806 2.1524463 4.786684 -1.3700559 -3.8566053 -0.08535516 -3.546537 -0.16130435 0.3982934 -2.2834198 -0.2434554 2.8788462 -5.371605 2.9935668 -0.013292551 2.3939977 -0.07586505 -1.8643473 0.26848102 5.1659107 -5.1806774 1.2392256 -1.0406797 -3.5749462 -10.656543 7.069564 2.5477092 7.7691574 -1.9911926 -5.048921 -1.0114702 3.338523 -0.09529358 -2.3706212 3.4715085 -0.1821882 4.7313633 -1.9055624 -1.4628298 -2.7840657 -1.7199804 3.6156251 -0.44591326 -1.5693157 3.1330867 0.9079933 -5.039047 -3.3715262 0.5634689 -2.5995924 -8.3800125 -2.4288454 6.66103 1.4080584 0.118873745 -4.6487107 0.23951593 2.1148882 -2.2269948 -2.1151385 -0.63310903 -1.0981973 9.380419 -6.5891504 2.1803534 4.363228 5.1877546 6.6098733 4.3186193 -0.5631775 -7.7670074 -3.1189122 6.49635 -10.369717 9.393312 5.9407334 -4.554568 4.4863467 4.110659 0.9174937 -9.1514 7.4398746 13.13108 4.066325 0.34194365 -6.0876784 6.9080315 10.367611 -4.489475 -0.85408115 0.9197402 3.630685 14.621716 -6.7136173 -3.928968 6.115452 -8.026834 3.2672338 8.296141 -0.2178567 -10.4586115 1.555739 0.0916833 2.240202 10.108295 1.7535772 8.193022 -7.279087 -8.440566 1.6699036 -4.0099773 -2.5671751 3.831061 -4.9546824 16.932209 5.4542527 -6.75468 -2.646727 1.6098316 3.8622553 6.55845 -0.79699075 1.4168465 -1.0302976 6.1832905 5.486198 -3.8503826 -1.1151075 2.3670921 -1.2253846 -7.8940616 -0.80846256 3.6284564 -2.6434135 -3.9997158 -1.0585968 -0.39083287 -0.4964829 9.226237 1.3552614 1.6132596 1.1681337 -3.7270966 2.1491833 5.536971 0.65860337 -0.92307323 -1.0007685 -0.6606977 -6.342341 4.0574937 6.871676 0.9017581 1.4006722 1.8517079 0.7772153 4.9121423 6.575989 0.09366338 3.837896 -2.2961624 -1.6313598 3.8545947 3.4826813 -3.6572347 0.65076786 1.4086201 -3.9592023 -0.0381331 -4.443141 -4.307259 1.5228155 -6.2146935 -3.7450686 -1.4762154 0.25133505 3.7181134 -0.60913104 1.6573261 5.943983 1.7430301 0.6401234 -2.3676238 1.1878037 4.01183 -0.08188307 -4.326642 -2.2092578 -1.1074754 -3.9131937 -4.1015143 0.53563297 2.1272848 -2.6214669 2.1796362 -1.1397489 -3.559536 0.729133 4.28594 4.324473 -2.4272518 1.2811301 -0.97501856 4.7615767 2.411896 -9.774217 0.20672485 -1.0662614 -3.4207134 -2.7345808 -2.6542833 1.0024469 -4.2521787 -2.0800157 2.674042 1.8937674 4.3112416 0.8977209 1.8813186 -0.5952302 1.7211734 7.4240575 10.723728 2.4226682 1.6030498 -0.6039193 0.88698083 0.57542133 -3.51374 -5.85711 -1.7130768 3.1604507 4.4394608 -6.1382523 0.56812656 -2.561817 6.8128743 0.043128386 4.373043 -2.3005922 10.364513 -2.6937068 1.6334252 -7.0396523 0.3863222 -2.9373755 4.7129765 4.114894	3-indole carboxylic acid glucuronide is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a metabolite. It is a glucosiduronic acid, an O-acyl carbohydrate and an indolyl carbohydrate. It derives from a beta-D-glucuronic acid and an indole-3-carboxylic acid.
11377137	6.769929 8.146098 -2.1331553 -6.2734203 -9.4895 -10.566719 -5.9319863 -1.1152184 6.0399666 12.044613 10.903825 -10.45923 -3.1925402 16.39427 5.290083 -0.9599755 16.182152 -5.5406456 -18.557167 6.370776 -5.803178 -17.430876 -12.347878 -3.3849773 -14.056658 0.88719964 1.0885404 24.811981 -0.09560507 -9.634019 3.8660064 1.3037215 -1.5450176 9.688276 20.105556 0.15374589 -2.9565296 8.56625 -4.3376365 -0.52149665 -8.682061 6.1332374 14.531627 -6.750622 -5.704189 -3.94171 2.3412116 1.0980858 -2.6642702 13.4091015 10.8505945 -8.699982 7.840574 2.790265 7.937982 9.350924 -1.4318011 10.129273 -2.6708002 -2.599612 8.407051 -12.34754 -2.6471772 17.968658 -8.327106 -0.3722483 7.0033298 2.9530723 5.311936 -5.9844565 -5.0909123 3.9501076 -13.883188 0.012345105 5.2749543 -6.4010715 -8.907498 17.87911 6.0599427 5.6029816 -9.846834 -4.421549 -3.7879267 11.610678 5.6530023 -9.053377 5.458906 -6.400098 18.994888 -6.6641335 3.7994878 -3.8208025 -3.1619806 3.3344908 -3.2836938 5.3904495 4.3684564 3.7200847 -5.3055706 -6.223898 5.8747363 -13.687458 -12.479825 -0.56655777 6.799859 8.453294 -9.781565 -11.871161 -3.8418841 12.689468 -11.967755 6.240244 0.91592294 -2.6584933 12.467737 -9.823824 -2.8800147 2.2285352 11.595642 14.779855 6.7362647 6.0462475 -3.3595266 -4.281412 10.883057 -22.375872 18.228579 9.958679 -8.977773 13.646252 4.299399 2.6667557 -18.691793 8.290813 18.415829 6.045466 5.1510696 4.612056 21.017073 15.060407 -11.338465 -0.053291515 0.18898055 8.62687 8.462665 -17.028801 -10.622147 10.486065 -10.914165 -0.54164374 -6.214739 -2.6636567 -14.65002 6.781574 7.642914 -0.883494 11.501876 11.218158 18.39305 -8.31924 -14.930956 4.363781 -8.241459 -9.175181 -13.331063 -1.8592889 18.842989 8.432057 -12.407335 -2.5908303 5.6815586 14.818872 1.3331909 4.485325 -6.563051 -5.274695 4.9164314 16.020288 -6.808976 -1.3762553 -5.5556297 5.6454854 -15.318996 -0.18712515 7.988515 0.8707121 -6.59268 0.74178076 3.5607557 2.8977754 11.605319 12.109759 8.7634115 -7.1644506 6.01093 2.6301122 13.100884 -0.03801795 3.333574 5.63116 2.1447592 2.7294827 9.592984 15.605324 5.0520115 4.9189677 8.345607 -1.3738556 4.4166946 9.820029 -0.031397626 -2.8077219 -9.770784 -11.147026 2.7038455 5.4578204 2.1283877 -4.265032 4.589667 2.80103 6.3138423 -2.9076035 -9.377562 4.6443195 -3.9429712 -9.30636 -6.333362 5.467763 1.6447893 8.77669 1.9503303 2.3515341 3.463223 -5.30226 3.8377206 5.15416 8.369266 -1.2285141 -8.370919 -14.836821 -7.8326387 1.6248494 -6.639618 2.1352832 -4.926466 -0.53464615 -0.5839887 5.1471725 -7.0196013 -5.7075686 3.065907 3.4865296 -4.7767296 3.2446597 0.7471531 11.13816 5.952509 -8.780239 1.7014866 2.3723364 -11.518851 -1.6780591 -5.827275 0.37099102 -5.3110075 -3.7494373 3.5377965 1.9622331 9.518749 -3.57674 -0.6118129 -4.233617 -3.0786793 14.58281 12.516213 2.106852 -3.3318477 -0.6512481 -0.3947534 -5.9262986 -16.833656 -1.7546268 -1.2689201 1.6838654 3.5368023 -10.236272 -13.752528 -3.6106877 15.906941 7.345308 9.922884 -2.8049524 21.677631 2.015139 -5.3640466 -22.771599 1.1243296 -4.6410093 3.8455977 8.819158	Fomitoside F is a triterpene glycoside that consists of lanost-8,24-dien-21-oic acid substituted at by a alpha-acetyloxy group at position 3 and a beta-D-xylopyranosyl moiety at position 21 via a glycosidic linkage. Isolated from the fruit body of Fomitopsis pinicola, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a fungal metabolite. It is a beta-D-xyloside, an acetate ester, a tetracyclic triterpenoid, a triterpenoid saponin and a monosaccharide derivative. It derives from a hydride of a lanostane.
20054842	12.467492 12.613184 -1.3954086 -12.45062 -13.820769 -8.424164 -14.293318 1.766927 -8.45167 12.563075 28.954636 -13.290296 14.4087715 19.66 8.058042 -13.519239 19.367846 1.3761755 -23.669643 5.49891 2.3700218 -15.563546 -5.6017065 -10.101727 -13.535517 -1.4986511 13.109517 29.402971 -6.973114 -16.903753 -2.8137374 2.515539 -3.7585683 8.864777 22.836123 11.092571 5.6835136 0.63639736 2.6541238 0.43073624 6.88896 0.82622665 6.936885 -12.747242 -1.5464523 6.1388187 0.7305313 -5.955706 0.2531851 -5.3128657 16.232948 0.09307024 -0.008375049 8.876521 -2.5572653 4.549125 -6.5997343 1.8338394 2.061008 -4.995678 8.2325735 1.1355233 -8.208688 13.239647 -6.918557 4.29731 6.586868 10.183557 5.3084717 -11.432353 12.862625 -0.3274988 -21.078922 -4.886444 -4.5882535 -5.3143983 -15.472452 16.384912 14.520394 15.352526 -6.083682 -2.2425828 -0.11374712 18.269012 0.21562493 -2.7358673 -11.2514305 -11.849032 14.606064 -8.708735 0.17093116 -0.2597531 8.186708 4.311943 -4.827974 6.3608956 4.111652 1.7293139 -8.882327 1.6352386 7.2813168 -16.691595 -12.000646 -2.1942072 1.2120597 8.84616 -3.1387541 -7.5116496 4.7732034 4.5703707 -7.2278957 4.5255585 -17.70775 -15.700961 4.8887477 -7.325264 -7.1450996 6.8031034 8.1993 19.749395 13.042319 -4.626772 12.175238 -0.54870373 13.429818 -23.541357 16.706749 6.151849 -3.4940953 13.061205 4.4164033 -4.665536 -18.185263 3.0180109 16.292816 -0.72594863 1.5528611 -1.2126291 22.23088 23.006672 -3.7138042 -0.42402077 -1.8385857 8.564973 10.394764 -27.594679 -15.177747 9.10394 -7.836045 -9.53483 -8.374367 -2.9285998 -23.169453 8.330012 9.925264 -11.063697 -4.2413654 10.394236 13.238287 -12.911816 -8.667451 15.159645 -0.23453952 -8.025299 6.171343 3.6975837 5.8664722 18.491066 -8.734583 -4.8291607 -0.90533817 19.630161 -1.4694245 6.5527577 -8.654679 -0.18936059 11.073617 7.9529257 -1.679775 3.5443265 3.3219652 -2.468744 -17.782974 -5.509782 -0.74917483 -2.107666 -21.309864 8.662459 -4.3213983 -1.5801553 9.343435 13.77267 9.312746 -9.084616 11.023891 7.5797315 18.490633 -9.9828825 8.913983 6.598119 7.5618215 0.18927783 1.2407904 7.2164135 -4.6417804 -0.4955051 7.455473 -13.038345 13.396955 -4.8436003 -0.3589971 12.756943 9.880938 -3.6350682 11.544021 -6.144688 5.0211587 -5.513917 2.0171854 3.6144657 4.3313217 4.921286 -11.548284 1.3340073 -9.760397 4.2504954 3.3059363 -1.3004022 3.4785428 4.298384 2.8521078 11.306919 4.284021 -12.120634 1.3781577 -7.3578825 -4.372473 -11.109403 -6.3603916 -18.43191 -7.061949 -1.8189237 -7.05888 -5.84921 -5.187662 6.1696477 -3.409461 5.596155 -7.280054 4.9346128 5.239031 6.910379 0.08959256 0.051537424 -0.7796867 -3.9301286 12.32057 -0.15638378 -1.0392056 -9.592241 -2.2729144 -11.319202 -14.812179 0.76795244 -9.407443 10.539253 15.410183 4.94112 6.2254686 -4.031955 -2.0786371 -6.272465 2.7749522 13.625236 -7.291843 5.838515 2.3739247 16.223679 4.713327 -5.5972657 -24.321823 12.790409 -7.99088 3.4284596 3.8993087 1.6439097 -4.165127 4.2140145 13.594561 11.935158 6.058141 5.2024317 8.433022 3.8239465 -5.731872 -10.626133 1.6272881 4.867058 4.583009 8.968175	Astacene is a carotenone that consists of beta,beta-carotene bearing four oxo substituents at positions 2, 2', 4 and 4'. It derives from a hydride of a beta-carotene.
54669755	1.466114 6.849267 -4.026547 -0.035675213 -5.3146276 -6.6067896 -5.0819488 -1.0351214 5.02044 5.642109 3.2219403 -2.0560508 -1.6533473 11.817317 0.5983498 -0.045139287 10.299463 -1.8429711 -12.447697 5.270111 -1.4495654 -9.410714 -6.365057 0.5692765 -6.785967 -2.368056 0.4430806 10.093732 1.4515768 -3.9160297 2.1945798 -2.695907 -1.0499903 5.567667 9.876239 -1.8882854 -0.8536125 4.980446 -2.6682165 -3.1656857 -2.717279 6.7915745 5.451416 -4.367713 -1.9659137 -9.322432 0.21642838 -1.0897883 0.8427883 5.69165 7.3691688 -5.2376776 5.233986 1.283253 4.700932 3.6003733 -3.3646622 1.910426 -3.0845263 0.25167304 4.2483144 -1.7257962 -3.9006872 10.821995 -3.5388458 -0.6274514 5.5851846 5.5753245 3.4912312 -2.0652356 -2.638807 2.6410716 -5.509762 0.922947 3.676501 -2.3522587 -8.323773 9.226582 3.9330592 7.2193007 -6.0881333 -2.0914378 1.6780163 5.9467154 0.66918385 -4.8676085 2.575117 -4.4180856 9.849706 -4.764319 -0.94655204 1.2722757 -1.5684743 2.531207 -4.843404 1.4029564 3.6775455 1.3984039 -0.35617304 -5.232394 2.981938 -7.3152366 -8.108964 -0.79868245 5.8924465 4.6020074 -2.148963 -7.9314237 -2.6915858 4.799599 -4.836739 0.22697398 0.8093497 -1.6244576 7.586925 -4.6676464 -0.006017834 -0.112826616 6.6927247 3.823545 1.4450212 1.0293825 -3.552079 -3.2002134 6.7699594 -11.148835 10.555484 1.5479519 -4.0467005 7.7354236 3.634079 1.7210975 -9.086397 6.013329 12.637676 2.2997563 3.4787128 3.4175785 6.101041 9.702337 -1.8976874 -2.9394577 -2.6293032 2.9723153 5.787158 -3.169677 -4.072316 5.967306 -7.3651485 -1.3321241 0.7931456 0.2275881 -10.802523 3.476516 2.905267 -1.5631831 7.256769 3.9946935 5.6075897 -5.8197694 -9.06488 2.643407 -3.737535 -2.9788232 -3.5700207 -1.4792513 12.477602 6.533056 -10.105315 -2.7813833 1.9786582 6.4544945 2.2463868 2.5745037 -2.577994 -3.288776 3.01579 8.043671 0.32549882 3.5119507 -1.2071273 2.294823 -6.8293133 -1.7867019 1.3027817 -3.8830173 -6.0424805 1.4084253 4.9898696 0.35433963 4.988206 3.680054 2.2311146 -0.5571265 2.2302837 1.5054684 6.8271646 -0.8646208 1.6474315 4.824678 0.8226955 -3.6761172 2.9412508 8.880653 3.8634264 2.0924942 3.0780578 -2.1816967 4.275187 3.8410056 2.3536878 -0.6356209 -2.0474992 -6.7027626 -0.74469894 4.088155 0.7943351 -1.512943 1.2262173 0.023265488 1.2793652 -4.861019 -1.8902314 3.5829418 -4.1980834 -5.484987 -3.2242584 0.111573875 1.1791054 2.2394505 4.167435 1.8879943 4.5852284 -1.3248318 -0.14422226 3.1369019 4.1367545 -0.6888876 -4.089867 -6.0124865 -2.7390509 -2.483728 -4.8650565 0.0008278787 -0.61017126 -3.2288597 1.4100595 0.6623931 -1.9005649 -7.173086 4.248457 3.2114477 -3.7017012 1.6458776 1.7466527 4.902742 3.8416483 -5.0495386 -0.23150232 1.9326295 -4.7596703 -0.7062286 -3.6694417 -2.2688355 -6.389921 -2.2396092 0.14439306 -0.4577758 3.3138685 -0.3271152 -0.3699114 -3.0491567 0.21140791 5.7498536 4.773413 -1.7635885 0.6140239 0.75404096 -0.25313044 -3.0057676 -11.809377 -3.8256278 -2.8884883 4.7533326 0.64943105 -6.6069846 -6.5332036 -1.8011261 6.8279314 1.496142 0.96461886 -3.144921 12.691099 0.956901 -1.2431927 -10.84104 2.6771314 -3.8966217 0.24314362 7.272036	(1S,2S,5R,6S,7R,8S,10R)-6-acetoxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an acetate ester, a cyclic ketone, an ether, an organic heterotricyclic compound and a pseudoguaianolide.
643984	2.169409 5.79835 0.7098651 -0.9704307 -0.77519 -4.786384 -1.2590327 2.9119022 -0.5664774 2.4784358 4.7027416 -2.415938 -0.7434136 1.9894123 0.0967806 -2.1270661 0.7963433 0.502401 -5.669341 2.1904705 -4.2726407 -3.3670783 -3.074404 -1.5458071 -4.4985995 0.99337786 0.7026431 2.815305 -2.3540452 -2.4423919 -1.3130021 -1.4337866 -0.9050889 2.1225402 4.752309 3.298504 0.97384214 2.5608628 -1.4331834 0.70684797 -1.9502959 -0.7718073 -1.1304348 -1.5573221 -2.9846463 2.249363 2.6025596 -0.64151746 -1.9900367 -0.002450049 5.339784 0.04073374 2.9595413 1.3825899 3.0157702 -0.79024774 -0.6159615 -0.43176472 -2.8897452 -1.8501257 1.6277266 -2.7480412 1.7860634 2.7159617 0.0062511563 1.2633549 2.3161466 -0.12816915 2.1282134 -1.708036 1.1482848 2.2410357 -2.9479816 0.37889284 -0.9649503 0.69482136 -3.7988248 1.5401397 1.092906 1.9768306 -1.7437851 -2.7826347 -0.19363718 -0.16684933 -0.53150094 -1.6522635 2.8080702 1.9596118 3.429725 -0.40792096 -0.7433429 -0.20092729 1.1324245 -1.0091953 -2.1522741 2.1769583 3.2081704 -0.8481932 0.83106947 0.37976986 3.0681663 1.2477025 -2.6505666 -2.077724 -2.2721045 -1.4264808 -1.1113372 -0.12503362 2.3304088 1.7423116 -3.8881962 -2.3496828 -1.9444505 0.24006505 3.094997 1.0573334 -1.8436308 -0.60990834 2.3983998 1.4748073 4.1404886 0.3036598 -5.4611807 -0.00030872226 1.7838446 -4.123318 4.2791176 4.5321636 -0.809961 2.0730898 2.5764277 0.5991653 -2.4488707 1.4502578 3.577822 -0.8097364 2.9143836 -0.85807896 4.519621 1.0477287 0.60586387 -0.48668605 -0.6108372 3.1275568 4.4954367 -3.9114652 0.62528455 4.6852164 -1.8216988 0.02140364 2.1984203 0.66554755 -4.6483555 -1.331435 0.9206687 1.4217136 2.4242592 3.6229897 3.401826 -0.7042727 -2.6107204 2.7135818 -1.774687 -1.744551 2.3742428 -1.9892038 3.2100282 0.6260435 -3.3068376 0.49137202 1.3225703 4.247122 1.3231586 -1.990075 -1.3695645 -0.7348078 4.7994947 2.038138 2.1320424 -2.8560855 -0.77319837 0.73037887 -2.9797742 -0.7990846 0.69968903 -0.057366267 0.6962239 -0.8850854 2.5450277 1.0096325 1.3361237 4.5791583 1.2671459 -0.518617 -1.606107 0.9863595 2.0513887 0.060088698 -1.7720344 -0.52581424 -3.3311067 -1.0611223 2.4578383 2.6836717 2.2956798 1.6564741 0.014162421 0.67630297 3.5067697 2.396437 0.25208965 -0.47362906 -0.14635038 -0.81929857 -1.5102543 -0.8381156 0.8928491 0.65376955 3.8913202 -0.37562394 -2.01222 -0.36269477 -1.0475655 1.9706033 -2.4045444 -1.8032315 -1.2319349 0.03374923 -1.7452098 1.0438404 -0.5922524 2.2987664 -0.092283525 0.011243656 1.5465711 -2.0113142 2.7425835 -2.2718601 -1.1780695 -1.9254371 0.50198984 -0.24697891 0.88961816 -2.9203732 4.190147 0.8797393 -1.9182838 0.68381155 0.60408926 1.6221434 1.7120379 0.2813052 1.2611344 0.8307428 0.23177207 -0.718971 1.0610031 -2.8611298 -0.5510259 0.47447246 1.5525241 -0.72095287 0.546069 -1.6232477 1.5644381 -0.2781647 1.2565405 -0.31959236 2.2628057 -1.4607109 0.26911193 1.329778 0.9861151 -2.3084085 3.7525368 3.7340837 1.1259949 -3.4502642 1.4916078 0.9886057 0.59201163 -1.5685799 -2.9925933 0.7688575 3.3387616 -1.768068 0.24560417 -0.9718594 1.5815126 0.8546255 2.9493997 0.07261884 2.3721914 -2.3700645 0.5979625 -0.34019738 -2.9032617 1.4677519 2.2125006 1.4410266	Glyceraldehyde 3-phosphate(2-) is an organophosphate oxoanion taht is the dianion of glyceraldehyde 3-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glyceraldehyde 3-phosphate.
98603	3.7338822 4.1436887 2.12618 -8.147084 3.0140142 -3.9698768 -3.5046163 7.0567474 -6.8634768 3.9761784 6.241308 -9.826822 1.7325504 -4.715231 -2.8862286 -5.2523947 -1.8308239 7.0052595 -9.816092 -2.0507681 -5.9396057 -3.508158 1.4770789 -15.39232 -2.3522735 8.639116 0.019957382 9.449227 -7.440451 -5.9950485 1.5326763 -5.9941444 -1.2369897 6.5204134 7.2858787 6.1421795 -6.4935246 17.308916 -2.6945298 8.85845 -3.1341796 -10.544588 -0.33315796 -3.0279703 -11.478673 -0.99950886 -3.467506 4.047997 -0.12887667 7.8902283 8.307491 4.1837 6.393978 6.6198516 4.8933845 -8.927286 2.417224 -2.9153256 0.91558367 -3.0914147 -3.0147192 -12.978604 0.7902684 15.069861 8.441462 0.96333563 -1.7686913 -2.5002942 4.2215853 -1.5806756 -0.98755515 -3.5387578 -5.4123883 7.5667863 -2.3764212 0.53713804 -0.8308109 7.2824097 0.991461 0.94638133 -8.146173 -2.0202367 0.50747687 8.189448 2.5289543 -0.05194328 4.0690184 3.793104 14.794414 -7.41964 3.6707442 8.875005 6.5550346 -1.3771918 1.2912319 -1.833733 2.5514488 -0.9279347 7.88654 9.485284 6.239028 5.729527 -5.323155 -0.16448426 -11.698884 7.1101427 3.255911 1.1446713 3.8324971 11.754776 -5.3308454 7.7102995 -9.480851 -1.7602223 1.369357 -0.58892006 -0.98686546 4.7031636 7.1090384 10.96004 13.641578 4.5193205 -8.434273 -1.2381228 4.044528 -17.405796 8.123219 11.543697 3.1377213 7.744091 14.224585 -9.248287 -4.5797515 5.827547 7.8919754 -1.8546793 6.070636 4.57347 15.323462 -0.36228848 -8.750481 2.1434774 -0.72532845 5.144618 12.750332 -17.78396 -6.476704 12.892489 -9.380262 2.5178244 3.9501472 0.4041947 -7.0277185 3.3498921 -7.4067936 4.818774 7.3759785 12.5934 17.597794 -0.7144662 -12.180259 2.2177477 -7.7118077 -8.904325 9.529502 1.7022966 6.9051294 11.906658 -6.13009 9.254582 6.2055664 11.181686 -2.2992177 1.6637523 -3.18778 -0.9770037 16.082497 6.2796526 -15.450011 -16.009247 1.5598835 1.95407 -5.4899507 1.5964507 8.744635 5.564771 -2.570491 1.2900794 5.9158297 10.881861 2.1199574 15.258845 -3.7951698 0.123035796 -0.7540554 0.66925436 0.931895 8.988274 6.458597 2.6350157 -8.996372 -1.6693112 3.7230089 4.7918553 1.518039 -9.596395 0.8903781 1.0000559 -0.8087694 1.7125714 -6.417779 -1.8661244 7.282233 -11.873146 0.6441449 -0.8598046 -8.990527 -2.5439987 10.064652 -3.744711 -4.284612 7.214022 -7.093811 5.6532273 -22.029165 2.9686964 -5.752338 -0.021618798 -8.024929 8.337271 0.06906389 2.25049 -6.837586 -6.2453732 0.52655935 1.9254949 14.150683 0.67264676 -5.0629716 1.9416519 -0.86351836 -3.66128 4.8603916 -2.674608 3.4860063 3.9523385 4.5873094 -2.911938 -4.8112087 8.5820055 6.669998 -1.8284707 -1.6093289 1.5759679 1.7500341 -3.608772 6.6639686 -8.990673 -8.337779 -5.904009 2.1365182 -6.690872 -1.2174289 -6.348665 7.83955 -0.35562617 -0.42366135 -8.810589 8.542878 -3.2816308 -6.535293 -5.668756 2.7711499 3.191308 0.24651064 12.729063 -5.700911 -5.7718616 9.258672 -5.0161266 -6.484133 -2.0328236 -4.152345 -3.4260492 10.133186 5.377024 3.0327692 -1.8680439 7.3914213 6.984789 10.126725 3.8503761 7.3355484 0.339448 5.3001304 -9.061817 7.1833897 -0.9416647 4.7975655 6.794971	Decyl palmitate is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of decan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from a decan-1-ol.
91847540	-0.007613763 7.552307 2.2363715 -0.6517008 -1.0143319 -19.297129 0.24285185 -1.0946021 13.267065 5.1686416 -1.0670104 -4.8567605 -10.420311 9.915466 5.057264 0.79422337 7.2342024 -8.035539 -24.805521 11.77366 -5.9412856 -15.311288 -11.818569 -4.63583 -10.925142 2.3233547 1.171592 8.387852 2.933243 -3.7053847 4.5849705 -1.528851 4.3153667 9.52927 19.1057 -1.6718725 -4.9339175 9.296875 -0.6264334 -1.1827204 -14.495934 3.6446528 -0.65348184 2.2335231 -1.7625287 -0.5093806 0.93533915 5.8674383 -3.2347748 21.754305 7.4246197 -4.8562512 9.947288 0.57146645 14.013462 1.9902577 -4.1729817 11.507702 -4.0753055 -1.250268 4.887194 -9.287153 -0.3065124 7.8514853 -5.312395 -3.1894124 4.388235 5.3707542 -0.81660116 -10.051916 -0.28136033 4.280942 -8.253974 4.932628 2.7169995 -7.394278 -16.96281 13.482081 0.9713221 1.6401424 -8.989326 -8.1868925 -4.1455894 2.5650666 4.0053983 -3.0380888 8.841438 1.1615043 8.733226 -4.6549845 -0.14389099 -2.4816215 -1.2817589 1.3940715 -3.6500156 -4.46934 7.7354755 1.6506517 -0.008194877 -5.151191 9.684924 -1.9215051 -13.854623 -1.5198212 13.433844 5.1089764 -1.7897084 1.3906736 1.2771364 4.271349 -7.503366 6.064899 6.1869187 -1.5836549 17.796911 -10.700873 -5.491867 5.574536 12.255876 7.2894454 9.487079 3.2321506 -12.09833 -5.4211116 6.571296 -20.570639 14.281707 9.065495 -14.825158 7.1208863 -2.5184255 3.8730807 -12.672422 13.918481 21.820353 5.441973 7.3274355 -4.0042415 13.297908 14.409207 -7.126144 0.70744413 4.203329 3.477437 19.469921 -5.4321933 -8.271203 15.818816 -12.543808 2.0427673 8.868677 4.531548 -7.9779487 2.7659216 -0.18421507 6.7341943 19.88058 9.5394745 18.583755 -5.189171 -18.656052 0.16572186 -7.9401617 -0.20953219 3.7795305 -2.2986984 28.601482 7.434294 -10.54513 -2.547845 8.494204 11.607953 8.057133 -3.212083 -3.1868792 1.6527973 11.030097 10.991744 -3.8169823 0.6210671 -11.969946 1.8312978 -11.987218 0.095580295 1.5342622 -3.362913 6.6937366 -10.308957 3.0042384 -1.8918035 6.506295 5.3562717 3.0623856 6.893412 0.48386848 8.815431 2.1827383 1.5846736 2.3836317 1.7844633 2.0303698 0.32023543 6.117636 13.861014 6.801446 -0.27818376 -2.1314945 0.17841291 -0.41145664 8.61141 2.9874022 -3.0621934 -9.072734 -3.895579 -5.6193643 9.147267 0.43163693 -0.6158814 3.0297914 -7.6964293 -1.1123664 -3.9824328 -0.9416238 9.993798 -2.990582 -10.810482 -9.202819 3.0927913 5.1133285 1.5941178 2.1013544 1.7716061 4.006222 4.279662 -2.9342191 1.2610604 10.747794 0.7230476 -12.963428 -6.3182626 -4.8635583 -3.1204143 -2.2764459 0.5244357 9.833471 2.7871187 1.5920072 -5.5781837 -2.6560624 -3.6759658 3.287266 3.0203328 -7.751794 6.831359 6.5216393 9.081138 0.8398348 -16.09122 -6.6530204 5.240901 -9.150478 -5.564358 2.764103 -0.37979403 1.0997425 -4.979991 6.6493125 3.9298954 9.374389 0.3982598 1.6384568 0.5429106 -0.26973864 0.3046103 16.79437 14.06126 0.104895025 -7.5252533 5.0480957 6.910298 1.4740541 -4.8567142 1.876575 1.2231796 8.916539 -10.907862 -8.073896 -6.2902083 11.813545 3.7307324 2.4144232 -7.0718846 19.542416 -1.232862 3.7613358 -16.29971 -1.467891 -6.0113764 7.550125 3.642753	Alpha-L-Arap-(1->2)-[beta-D-Glcp-(1-3)]-alpha-L-Arap is a trisaccharide that is alpha-L-arabinopyranose which has been glycosylated at positions 2 and 3 by alpha-L-arabinopyranosyl and beta-D-glucopyrnaosyl groups, respectively. It derives from a 3-O-beta-D-Glcp-(1->3)-alpha-L-Arap.
135742509	-1.1029236 7.170498 -0.17987145 -0.3788071 2.0307574 -11.013763 -4.128967 3.7725194 7.2390885 2.5445237 3.6184719 -8.657094 -3.3196435 11.64412 3.0096893 -2.044746 2.8291688 -2.4570186 -17.108091 6.314847 -5.6191616 -6.1622963 -8.467129 -3.5905695 -6.2168202 -0.38231358 -2.024117 5.5789065 0.6976181 -5.5207634 2.7629757 0.39627588 3.053027 5.27319 10.107751 0.9947574 -1.213132 5.228173 2.4579701 -3.6612659 -2.833344 2.0416203 -2.2586987 -2.1311371 -3.5301569 -1.6115774 1.4554226 2.2375736 1.9707029 6.3638787 5.9473577 -3.1800013 3.986362 3.9974246 4.847002 -1.9888049 -1.0769804 -1.8365058 -4.6931777 -3.6256905 -0.09726943 -2.1068995 2.3041365 3.0786853 -4.5918517 -1.0370632 1.2853267 4.4837794 -0.21116664 0.33862114 0.14619112 0.7686566 -6.293379 0.17555791 -1.5622208 -0.8041792 -7.067745 7.9506645 2.8284056 4.319135 -3.2050626 -5.4623246 1.253909 4.768558 0.08140613 -0.30409834 5.4088535 2.1414082 5.2484393 -5.7461553 -2.386342 -1.6434796 1.5778679 0.14574769 -1.8617785 -0.65985847 2.480709 0.72157466 -0.6686428 -1.0833597 0.8906375 -0.9004209 -8.176281 0.63439405 5.9218454 0.1958611 3.9762766 -0.29838485 0.23822424 5.634547 -4.888229 -0.24019611 -1.7197567 -3.32549 10.222803 -3.7692754 0.6024041 1.5929599 8.270455 5.946234 7.3046007 -0.523431 -11.651304 -1.7259893 6.720981 -8.155083 13.187743 2.9312098 -3.163247 7.097889 2.8943639 1.5313431 -8.946659 8.819052 14.426616 2.7593365 3.7768757 -0.3013872 9.7345085 10.184897 -0.72630215 -3.261314 2.9682517 5.603286 11.772987 -2.7645326 -4.2582917 10.896529 -9.791935 0.42442462 7.1655126 1.3672488 -13.429271 0.8656114 -2.388727 1.9081552 11.073511 5.42983 8.052646 -5.688723 -5.024051 -1.2171177 -9.833458 -3.3089843 3.628654 -6.761297 16.728243 5.4278336 -4.1173987 -1.3995286 2.4062798 -0.103675246 7.4421005 -4.850796 2.2043996 -1.6691226 5.1195846 2.2757225 2.471443 2.5016477 -2.5795705 -0.06825485 -0.87935257 -3.129707 6.541597 -4.712503 -1.4406701 -1.5538436 1.5375291 -3.9028726 8.747856 0.06698781 -0.31321532 0.02756887 -3.0646832 3.2605054 -1.2745099 -4.3384 -0.051076062 -0.48481584 2.5777183 -4.0994077 4.0559435 7.2152476 2.959833 2.3496504 1.2696246 -4.4948463 4.4688373 4.361401 2.0009878 3.4136524 -0.91770625 4.776839 0.41725153 6.6380258 2.2733307 4.3915677 -0.51086426 -3.5417826 -0.49331635 -12.053447 -3.2014673 1.788846 -5.543889 -6.323093 -1.7257974 -4.5823984 3.7445297 -3.2853236 -1.2226827 3.9878702 0.20230779 -0.04830031 -1.8436415 0.9639038 6.3724256 0.122776374 -1.2555598 -2.1472945 0.8584585 -5.908863 -3.889488 -0.81896734 2.9033353 -0.32890648 2.7046978 -3.1641521 -0.9681294 -1.6791524 4.682297 3.2959955 1.8480618 1.7539015 1.3441067 5.4830856 -0.53839934 -10.211972 -2.9961524 -1.5862385 -4.096266 -3.4619136 -2.6411314 3.43826 -1.3254431 -1.7560055 1.3973788 2.5818775 1.4972 0.60785836 1.488491 2.5052755 2.2989004 0.3015179 9.845477 1.923372 3.898526 -2.960083 0.998795 1.2192323 -0.3746594 -3.9159894 -0.9696786 1.3981787 4.308404 -5.991383 -2.1881855 -2.9800205 3.7736924 -2.6965036 1.5588205 -1.4827545 9.717571 -3.3489566 0.98414373 -6.42551 -1.7075677 -0.15664646 -0.47844315 2.3419523	3'-O-methylguanosine is guanosine with the hydrogen on the hydroxyl at position C-3' substituted with a methyl group. It has a role as a metabolite.
114781	1.2738923 1.1361537 0.78618973 -1.7460938 -0.5110712 -1.4267601 -1.0141052 1.3392576 -1.699244 1.2744184 1.891956 -1.9311295 0.38613543 -0.88689345 -1.1391077 -2.1945705 0.12021749 0.065537155 -1.9118032 0.108780004 -2.2431037 -1.8306613 -0.45573258 -2.7194502 -0.30845255 1.2623341 0.7074371 1.7047548 -1.1404194 -2.7400117 -1.0827054 -2.5357573 -0.05975328 2.2170691 1.3335494 1.1081465 -0.35303724 2.9533575 0.04993361 3.218438 -1.2415433 -1.5039454 0.64500093 -0.64877963 -2.3801038 0.7779157 -0.15610413 0.23096564 -0.30324772 0.9775053 2.1582823 0.54801685 1.6704679 2.4374726 0.99587965 -0.48991108 1.3743174 -1.4145197 -0.6065706 -0.470676 0.20045806 -2.1367762 0.42239177 2.3493047 0.72947544 0.33817425 0.58591944 -0.8450285 1.3485893 -0.57768404 0.6452264 0.4011994 -2.1482267 -0.30181897 -1.3978741 -0.49468246 -0.61005867 0.5118102 -0.07118592 0.19588545 -0.9172202 -1.7308301 -0.50211257 1.3864423 0.5534876 -0.24476197 -0.14003035 1.5704632 1.2187527 -0.6455915 0.013376653 2.0845778 0.19700244 0.34466085 -0.4748399 0.715069 0.86533165 -0.00082000345 0.915846 0.35368598 1.0604348 0.022671804 -1.2730906 -0.66776097 -2.5153368 1.0637339 0.20528384 -0.80399144 0.26970506 1.8246938 -1.1901408 0.34793994 -2.2150652 -0.4777907 0.24187176 0.20432402 0.856256 0.48176864 1.3109248 1.4212438 2.8693624 -0.27435404 -1.1028795 -0.8425075 0.16929787 -2.4264429 1.6992944 2.1647615 0.67806023 1.2002255 2.6033347 -1.2774897 -1.8009298 1.0869565 1.489479 0.43262312 1.0086392 0.20585679 4.1907387 0.5367442 -0.99259204 0.1668786 -0.49097872 1.8841876 2.5580654 -3.294909 -0.6420708 1.9441776 -0.84220225 1.0378222 -0.018215679 0.34309343 -2.7750285 -0.0017789882 -0.5039861 0.013015926 2.0217412 1.8686783 2.9537022 -0.41840395 -3.7182794 0.90922797 -1.076689 -2.1127133 1.5024905 -1.7397599 1.5312723 1.8789157 -2.081752 1.7666541 0.9972983 2.1936247 0.051993612 0.994341 -0.3000621 -0.16012967 2.778465 1.869313 -1.1384717 -3.0535235 1.4909054 0.31604254 -1.3774757 1.039362 1.7292155 0.19622064 -1.370407 0.9139089 0.55150265 2.1377287 1.3851402 3.392221 -0.34252697 0.15779483 -1.331697 0.20959638 1.0496765 1.6579756 0.6015091 -0.3825209 -2.0139768 -0.38231596 0.88742256 2.2319221 -0.60858613 -0.92088884 0.64236444 0.6367108 0.5189392 1.3094175 -1.3053591 -0.2791887 0.7837808 -1.6995094 1.4168004 -0.67462516 -2.2000558 -1.7853006 1.3394734 0.03615205 -0.5402993 1.2509112 -1.8443515 1.8691745 -3.9171088 0.13275617 -0.15086287 0.38195342 -2.0045712 0.17768286 0.06471982 0.38489693 -1.5166152 -1.5636415 1.0192139 0.5453275 2.8317761 -0.71329373 -0.60419357 0.27254805 0.75766945 0.06941822 0.30537826 -0.37712872 1.1748667 -0.70480734 0.90424126 0.75159264 -1.2245821 0.65471464 2.2420766 0.20787533 -0.92584634 0.45129436 0.32048908 -0.42184618 2.1443124 -0.8982682 -1.0519723 -1.8547016 1.4885373 -1.5803695 -0.28635117 -1.029011 0.81806576 1.0678082 -0.10872805 -1.3505068 2.176508 -0.8191431 -0.94346625 -0.3909592 2.5634203 1.9283804 0.49678063 1.1166005 0.3784606 -0.37182307 0.10289776 -0.7723299 -1.6809735 0.1035949 -0.57442164 -0.88961744 2.273668 0.5335477 0.8676165 -1.0085009 1.3593268 0.5049252 3.9594154 1.1270946 2.0102265 -0.879689 0.24247202 -2.5216558 0.18162481 0.26976576 1.749424 1.4597833	Valerate is a short-chain fatty acid anion that is the conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals. It has a role as a plant metabolite. It is a short-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a valeric acid.
86289159	-4.2428656 7.92611 3.6186361 -0.34395337 -0.1215556 -22.091768 1.6083237 -2.203951 13.724978 5.3695693 0.0224365 -5.31398 -11.797752 10.065657 6.7826514 -2.5898697 7.3628507 -10.775686 -28.788525 14.639892 -7.8800364 -17.839098 -12.595066 -4.871045 -11.869442 2.2675862 1.8438401 8.237859 2.7497437 -7.5874887 3.063739 -2.011049 3.3265843 11.836829 20.42857 -0.36368918 -5.5285187 12.004496 1.899505 -1.0594915 -12.677214 6.214306 -2.0313685 0.21038745 -3.0829115 -2.2654011 -0.7274504 6.587683 -0.27095488 24.522516 8.828391 -4.554158 11.875798 1.0096078 17.980766 1.3596368 -4.607349 10.787449 -5.2204895 -2.6682484 5.1229362 -8.231007 0.7324596 7.437246 -7.1156588 -0.49711394 5.4958653 5.2186007 0.43746287 -8.643414 -0.8317499 5.733119 -13.059408 5.4871955 0.034571543 -8.479023 -20.266184 13.867316 -0.7948081 4.0572014 -12.069838 -7.886409 -6.23468 3.9771802 7.2296333 -4.2411647 9.899784 1.5348703 10.571732 -4.152059 -2.9120884 -0.10120491 0.30057302 4.114846 -2.443447 -4.779184 10.141081 3.5256236 1.3770304 -4.97703 11.949545 -2.3053963 -15.187057 -0.5406431 10.60834 6.144806 -1.3583391 -0.5288572 0.5782602 7.1647744 -9.387922 7.2883444 4.094334 -2.3171065 16.84328 -11.427052 -4.5998344 6.5060234 11.9966345 8.183434 10.642693 4.1211247 -12.740658 -4.0080175 7.9982333 -23.916336 20.199429 8.707579 -15.133805 10.078588 0.8147678 4.2715893 -16.343388 20.521385 24.883904 5.813332 6.333122 -3.580888 18.213095 16.643642 -9.851254 0.15219659 3.1017818 4.7888317 25.276844 -9.761862 -9.692567 19.591333 -15.333135 2.5889788 9.390738 4.3521795 -11.318615 5.8513107 -0.7655082 6.3130703 21.38406 12.04981 22.532522 -6.063015 -21.736202 1.2953254 -9.731567 -0.14504662 6.3809433 -3.8830779 33.101192 9.885583 -14.459531 0.20588648 10.052195 13.645336 9.527349 -1.2753029 -3.4914143 -0.71411526 15.391974 15.171582 -3.620729 -2.556435 -12.03365 3.5914009 -11.35055 -0.15371346 1.8836178 -4.6968174 1.1597335 -7.82821 4.7671185 -0.29953876 8.0844 6.498877 3.219615 6.7220683 2.278589 7.096743 3.0045397 0.071087934 3.0455375 3.8236437 1.5250337 -1.3827751 6.903829 16.956785 6.103976 -0.71603787 -3.1477897 1.3145149 -0.2979845 9.845995 1.537031 -3.1173081 -8.705152 -5.2835584 -5.459237 9.962103 -2.4782312 1.8740197 4.1930003 -6.2309604 -1.7529904 -2.3424056 -0.4640786 10.293942 -5.1848083 -11.140846 -11.271309 3.770282 5.73793 6.0037813 0.74054086 4.4822993 3.4079683 0.73076975 -2.2276154 2.3625371 11.394949 -0.4380475 -16.271729 -7.895214 -3.8372242 -1.3975587 -1.2746749 -2.0189035 8.76642 2.6488082 3.1379983 -7.8082886 -3.7774036 -4.326667 3.9590936 3.8866603 -5.9499073 7.1016645 7.073397 10.517434 0.22537504 -16.74043 -6.6830015 4.7011986 -9.72861 -6.045187 1.4969589 -1.4177338 1.9964035 -5.1463947 7.5570974 6.0665183 11.748776 -2.6049745 1.3366804 -0.9017795 1.7487166 1.141474 18.445522 13.86533 -1.832782 -7.2256675 8.453277 7.138377 -1.4832852 -2.9058037 1.8737004 2.517891 11.401385 -10.560179 -7.6112285 -4.6546645 13.935034 3.8109381 5.897308 -7.233075 20.876299 -3.1478145 4.853921 -18.049744 -3.3819172 -4.073162 8.791708 5.5736465	Alpha-L-Fucp-(1->3)-[beta-D-Galp4F-(1->4)]-beta-D-GlcpNAc-OMe is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose 4-OH is replaced by fluorine and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
10438012	-4.4847946 2.126812 -5.1945314 -0.21362513 2.0213885 -2.3805459 -6.477977 -2.7150323 -4.7925487 3.4774508 10.280739 -12.136737 2.6313503 24.65351 11.053772 -0.06563595 7.3845854 -2.3269293 -19.004803 10.868911 -2.7270749 -5.917944 -1.1105865 -11.3241 -4.637369 4.665407 -3.1310968 14.588673 -1.7207566 -8.986438 4.4829884 1.3169333 1.5739117 15.421404 8.5288 5.967471 -6.8992395 9.376958 1.0435853 -4.796365 1.5871482 0.19531725 -1.1633255 -7.569784 2.0965254 -5.5165315 9.883064 -13.090921 7.9258313 3.7764251 3.6837778 -9.816428 8.657565 7.1681004 2.3967102 3.151184 -0.59249055 -4.2879825 -6.802388 -7.2501884 -10.615567 -2.8641589 -1.2744669 18.876543 -1.778758 -5.5006514 -1.6087859 -0.74937475 -2.6945794 2.084982 0.30175808 -0.04082098 -7.317579 1.2778114 -2.8937979 -3.3728864 -9.206289 11.07731 13.633493 9.48738 -3.476985 -1.91855 -1.1519685 2.9780436 4.6789794 2.455023 -0.9521283 -2.4666526 13.385169 -2.6962337 -8.148999 2.5457196 3.11233 -1.167818 1.2993518 4.512565 0.6477805 1.0828166 8.702247 0.9453869 3.1830802 -12.353627 -3.7218232 -1.2078347 -2.1759348 9.471678 3.482798 -9.113363 0.25150782 6.75083 -7.7399855 -2.7131946 -17.50169 -8.716841 2.9137845 -4.264235 1.8277782 4.662832 -0.67534673 7.826861 9.714259 2.068682 -2.0452514 1.9020895 11.031803 -19.018986 16.012407 2.871614 -6.3266506 8.740732 11.101448 -3.83896 -17.40785 9.519279 12.526048 3.9766304 0.59983176 0.83755374 6.6163826 7.1437774 -13.108503 1.8408799 -5.0883255 2.351365 8.335931 -8.560354 -0.7933995 2.7704306 -11.113035 5.786077 5.0028663 -4.560909 -16.981092 7.3570275 -7.4375076 -4.0294065 3.8495836 1.0327902 8.356691 -12.737746 -9.651999 4.4954247 -10.059324 -4.368553 9.317298 -4.0233483 11.436739 19.061552 -1.713998 2.843201 5.116049 6.527651 5.6404467 4.152911 3.240523 -7.66186 10.240368 6.8284717 -13.12536 -1.5630302 7.8281565 -0.5746429 -6.3665676 -6.1596384 8.274336 -6.79136 -10.619222 7.8641 -0.9526965 2.0388315 8.282353 1.7296071 2.184435 -2.0248575 0.92546254 -3.0339162 -2.8382616 -6.2119427 2.0470855 0.35075402 6.961606 -6.7001433 4.127903 -1.3981873 -0.8680611 -1.880246 -2.9731226 -0.3407293 1.6611179 -0.0048861355 -6.288301 8.749786 8.738463 -0.14592999 8.487834 6.508751 -1.4936388 10.416096 -1.2361152 0.21292143 2.5970387 -10.206595 -4.9749455 1.0990595 -13.8955 -5.5113707 11.362696 -6.0438766 2.2629645 -6.2773023 9.124933 11.008923 -1.8618215 -7.811353 1.9039568 6.539807 -4.181984 -2.6148846 0.28312936 1.927015 1.4061813 -3.153223 2.0211723 -4.004474 -2.3646467 1.5220497 9.940918 0.31155443 -2.2915697 2.5241823 -0.0016761944 3.3041296 8.443448 1.7022529 -4.7067556 -4.5889826 6.8869443 -10.049348 1.1889603 -8.553759 3.1852965 -4.5217123 -10.313833 1.8994403 -3.3962274 5.501004 3.1859078 0.9932344 6.729334 11.142422 1.1365032 -7.3919635 8.024499 14.152808 13.887968 -8.696087 3.0947213 6.968854 3.7388058 -10.288897 -17.69579 -9.705138 -15.611525 10.275548 6.86325 -1.6300511 12.929672 0.47541898 7.034324 0.42043364 5.580807 2.8223915 10.458954 -5.295985 2.9734993 -9.303583 0.828302 8.041947 5.5204773 3.496338	Lissoclibadin 3 is a member of the class of thianthrenes that is thianthrene substituted by methoxy groups at positions 3, 4, 8 and 9, methylsulfanyl groups at positions 2 and 7 and 2-(dimethylamino)ethyl groups at positions 1 and 6. Isolated from the ascidian Lissoclinum badium, it exhibits cytotoxicity against human cancer cells. It has a role as a marine metabolite, an animal metabolite and an antineoplastic agent. It is a member of thianthrenes, an aryl sulfide, a tertiary amino compound and an aromatic ether.
16061051	3.304946 5.02413 0.03936722 -3.7123103 0.2299658 -3.5352411 -3.052011 4.6863375 -4.884582 4.679536 5.1240263 -7.3908234 1.9316372 0.95500076 -0.41490495 -5.073487 2.033754 4.214493 -8.473486 0.6447326 -3.1322963 -3.5156682 -1.2976887 -8.864232 -3.1058228 5.3781385 2.0875866 8.061811 -4.3959107 -5.795533 0.33670196 -3.6120963 -0.55048406 5.2451687 7.6253448 4.300389 -2.3192124 8.363299 -0.8678893 4.440404 -0.97513133 -4.7338443 0.81983745 -1.4686023 -7.6171894 0.51767224 -1.4142307 1.5459341 -0.50730217 3.2801583 5.346643 3.3637314 4.883324 5.350182 1.5714532 -3.9614587 -0.6313472 -1.3324871 1.6176727 -2.6533985 0.87313366 -7.43674 -0.59391004 9.176972 3.2497559 0.3092684 1.0714377 0.24716747 3.577146 -4.0928116 2.3868432 -1.9463549 -4.4156785 2.4808142 -0.05646227 -0.79405975 -2.3980122 7.095925 2.3726335 2.0515995 -3.455716 -1.5540929 1.0681764 7.0530605 1.8583698 -0.6653837 0.15903404 0.6458202 9.0668 -6.0794525 2.5459151 5.207943 5.1801057 -1.1715906 -0.92808264 -0.5421876 0.903753 -0.36213326 2.6845198 3.9233675 2.9871218 1.0895551 -5.6428986 0.037504673 -5.2395735 5.758474 0.6671398 0.8709305 3.008056 5.921248 -3.6426036 3.9842296 -7.6088724 -3.861949 0.100656375 -0.32103235 -2.4264317 3.1134996 4.9317904 8.678208 8.882272 1.6755102 -2.5409076 -0.73720556 4.0675073 -12.655946 7.2688293 7.784172 -0.8393475 6.8332505 8.638249 -5.3611684 -4.237921 2.9423335 7.568773 -2.5282404 3.8225646 2.7463288 10.596244 2.8398325 -4.3083825 0.8864093 1.6870908 4.8331704 8.59233 -11.178733 -4.9231687 8.119172 -6.151365 0.077699766 1.0278957 -1.8373395 -8.206993 2.7895992 -2.2603607 0.423693 4.1811466 7.7557716 11.572802 -2.1683419 -9.275107 3.4042523 -3.479586 -5.1422195 6.473549 0.5552701 6.060531 8.181578 -3.826491 4.2958574 2.2720013 7.134951 0.2177515 1.9431014 -2.5356853 1.1276344 9.354357 4.080442 -6.3830695 -5.561243 1.2759812 1.1698992 -5.581842 -0.72190946 5.591733 2.8986595 -2.9025247 -0.39945614 3.828954 5.400004 2.1857967 9.962852 -0.4056738 -0.30398983 0.40641275 3.1393254 3.3349595 3.9910288 5.1131334 2.4528477 -3.612759 -1.0146233 1.7882556 3.829494 0.6396097 -4.9558706 0.8148843 -3.2444715 1.5574061 -0.5518818 -2.3566997 1.1294957 5.184334 -8.208439 2.8575706 -2.2537296 -3.036973 -4.5060453 5.6845055 -3.2175791 -2.1690032 4.356227 -5.2226286 4.668878 -13.073018 1.1336584 -5.101602 -0.33780125 -3.7309265 4.7553988 2.0218217 1.3821322 -1.0817311 -3.5563197 0.6228249 -0.52149314 8.114393 -1.1658877 -4.131735 -3.6194134 -2.6126125 -4.0913677 -0.34560066 -1.2843108 1.5448239 2.6349921 1.8208051 -1.07799 -3.9079747 4.864478 6.846343 1.4044803 -2.0152202 2.730282 2.1213052 -1.9928234 7.2265835 -5.35657 -7.395422 -5.2389283 1.6609395 -5.6947184 -2.4545202 -2.7960715 1.27071 1.3676853 3.4361362 -4.721506 6.3163476 -1.1674033 -4.3968525 -2.7054975 2.0992897 2.3842456 -0.5058711 8.595425 -2.054809 -0.633345 4.5382667 -3.7705317 -6.9754725 1.7857951 -2.13346 -0.51568544 6.75702 2.4906235 -0.46869534 -1.6530868 7.3912554 5.438027 5.629228 1.0950546 5.6141014 0.13110241 2.9552329 -5.2467794 4.182755 -0.58416295 2.926525 4.976831	(9S),10-epoxy-(10,12Z)-octadecadienoic acid is an epoxy fatty acid that is oxirane substituted by a (2Z)-oct-2-en-1-ylidene group and a 7-carboxyheptyl group at positions 2 and 3, respectively. It is a long-chain fatty acid, a polyunsaturated fatty acid and an epoxy fatty acid. It derives from a linoleic acid. It is a conjugate acid of a (9S),10-epoxy-(10,12Z)-octadecadienoate.
2733535	4.2409363 6.7951794 2.8722103 -8.254599 6.5694275 -7.5837226 -2.856345 6.5259213 -4.775267 4.3349695 11.051431 -10.008957 1.396524 1.4050267 -0.86523914 -6.3863845 -3.9620016 6.0241923 -16.46867 0.5802846 -7.275958 -7.789775 -1.7450088 -14.337838 -7.3190246 9.220134 -1.38941 14.303083 -7.573364 -9.324334 0.7447249 -6.5413675 -3.0464983 6.972946 10.857442 8.498622 -5.7590065 21.545744 -2.1773481 6.294165 -5.256147 -8.97993 -3.6136029 -6.0968614 -14.552321 0.76314443 1.2058411 1.2761791 0.3186559 5.6197968 12.523229 1.2145306 9.090041 3.9356456 9.810927 -11.144112 1.6415737 -2.4331994 -2.786054 -6.9451604 -1.2443763 -13.628482 4.387168 16.099047 6.106972 2.7370193 1.3422232 -4.6168623 6.697747 -3.3479123 -0.85513484 0.58812714 -7.7825575 9.109744 -1.6900797 3.268921 -7.108591 7.9726367 2.3535786 4.8712974 -8.585618 -2.2075155 -0.7034648 6.896331 1.3805254 -1.2224457 8.147456 5.8319616 18.525827 -5.9777727 -0.59050125 6.874326 8.508896 -2.9462671 -3.2701576 0.67067945 7.209393 -1.2054521 9.213831 9.87518 9.184987 6.7779083 -4.9411016 -1.178621 -14.426222 4.6594696 2.938596 -3.5756776 6.0711155 16.254234 -9.548681 4.2668166 -13.653924 -1.5363123 7.6130986 4.2532005 -3.05662 3.9881985 7.5973573 11.172143 16.592133 3.1567576 -11.991508 -0.010174304 5.444391 -26.834166 15.509102 17.983063 2.3445632 12.132987 14.732074 -9.676339 -8.191669 8.038146 10.519664 0.36800957 7.2406144 4.1615252 20.354336 1.8955811 -9.473271 1.7843738 -0.42451653 5.5278745 18.204113 -20.622778 -3.4844568 18.475126 -12.451511 1.5226564 6.4527936 1.679465 -12.684212 2.7112393 -7.2023683 7.353109 7.1367188 16.296299 21.505238 -2.065734 -12.139203 5.088696 -10.475748 -10.707639 12.21374 -1.0760791 8.595829 13.695892 -8.49187 11.132375 11.180639 15.79262 -0.044951826 1.65043 -3.49696 -2.6390607 23.485487 7.3224235 -13.546078 -17.481455 1.1394279 3.4381738 -7.859829 -3.6437943 8.571926 5.9386563 -4.887193 3.2336602 5.3618464 9.508621 6.839507 19.555435 -2.5486188 -2.0015626 -0.6302182 0.11734928 0.88305736 8.511143 4.3372297 2.7487974 -11.992639 -2.376636 4.351079 5.36196 5.917674 -5.9044895 0.886364 -0.29501343 1.6400344 3.7994287 -7.281804 -3.9440577 3.3605938 -10.837206 -3.78443 2.147753 -7.221041 2.5728767 14.827392 -2.8787274 -4.375561 7.5115805 -7.3954463 4.536224 -22.275139 -1.1410334 -7.522579 -0.2043128 -5.0090256 8.243207 3.306966 6.539775 -7.3071995 -7.9687057 3.566774 1.0056157 15.872688 -0.4331045 -8.053675 0.86803174 0.6041845 -1.0339184 5.365356 -6.010197 6.5990825 3.3464785 2.8468 -1.8585923 -2.9912 8.502725 4.6769185 2.1810095 1.9558551 1.0907694 1.1722305 -1.8159282 5.360587 -11.238461 -7.424463 -5.6327467 4.2183995 -6.8576393 0.17483732 -8.085021 12.574527 -0.75676954 0.36830392 -7.64685 9.209853 -5.215234 -7.1378946 -3.3589478 5.501595 2.0426962 6.157703 15.465717 -4.6890683 -10.022551 8.876941 -4.613257 -2.8288138 -4.832646 -7.16544 -2.6271706 11.650409 3.3800106 4.8764563 -3.079907 6.6236706 4.420506 12.174482 4.9370236 9.182041 -3.8789506 8.70404 -12.368416 0.2533493 4.009609 5.86556 8.709621	2-O-acetyl-1-O-octadecyl-sn-glycero-3-phosphocholine is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has octadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis. It has a role as an antihypertensive agent, a beta-adrenergic antagonist, a hematologic agent, a vasodilator agent and a bronchoconstrictor agent.
56927785	-0.7133935 4.819077 -4.707465 -6.249456 -0.2984116 -9.8321705 -3.0282638 4.4362965 -5.447718 4.4998 3.357081 -11.415326 0.45240626 -4.5804715 -2.6273289 -5.323866 0.8126688 -2.217606 -11.52015 4.209987 -4.9735765 -4.9184566 -3.5459137 -8.1484785 -2.3271773 2.1845958 2.1748168 4.648818 -5.9511113 -8.705538 -1.2457771 -1.5941818 1.886884 8.073181 3.5133052 3.9796124 -4.813612 5.6995106 2.3995118 9.082317 -4.4830227 1.5999774 -2.8000553 -0.5538781 -11.122472 -0.020939114 -1.9501399 1.8581752 -4.5082045 6.0383935 4.156635 1.8234206 0.5651657 5.3724017 5.140936 -0.13324599 0.70374095 -0.34154344 -1.0400518 -4.2058263 1.2984663 -6.080719 6.719561 6.530732 -6.1051297 5.426763 5.4970584 3.2486956 -0.40713796 2.386576 4.680351 5.47978 -9.397025 0.6730837 -4.1950626 -2.4151535 -4.3567634 0.071595795 1.7826416 7.8396378 -8.103087 -6.2976813 -5.7050138 7.715322 4.479914 -4.5554047 -0.53317875 5.2197003 6.3472476 -0.19261296 -1.7099824 2.1685643 -1.5897105 5.139782 -1.5952361 0.28496537 0.76723593 -4.489866 -2.4388175 2.2693033 4.254554 2.5394392 -5.7763844 -4.269159 -0.6740431 -1.9786603 -1.2595769 0.4068782 -1.0108409 5.4604 -5.0187483 -0.4828705 -7.0775795 0.86628026 2.2342565 -3.7062147 3.9586663 4.4257774 2.0951982 7.1578374 2.434487 -0.29624107 -4.954014 -0.9055127 0.8528235 -5.3117976 9.455246 10.912963 -0.78761554 2.0772598 10.030429 0.08095163 -4.828292 6.415026 5.5383673 -3.3667643 -2.1997862 1.2794247 15.134961 0.061735824 -2.2158346 -2.3639395 2.2805579 5.8346562 10.913894 -11.44127 -5.1128106 7.8785634 -7.6811705 1.501248 2.9197817 -0.8182858 -4.7312956 2.0449953 0.45147744 1.6049843 9.163997 6.6075063 9.037122 -2.1652272 -10.85703 0.25876492 -2.4729707 -5.9435124 2.933312 -6.598851 12.813398 5.213251 -4.977131 0.14214575 -1.4876227 5.6292334 3.0559142 1.5710676 -0.2529422 -3.3477726 13.326293 8.689 -9.486958 -12.534827 5.3693786 -3.5894558 -7.799889 0.95795536 7.2262425 5.10497 -4.0879145 -1.3653759 5.469329 5.558467 10.584306 8.42041 2.7909079 -3.6837704 -5.4069304 3.1831498 4.644658 3.8116052 3.4766324 -2.4128046 -8.10915 -4.3868203 1.4617087 5.8734035 -0.94994545 -3.4054956 5.025084 3.1435492 5.626926 4.7170086 0.021740962 2.845919 1.5324359 -4.124044 5.2427745 2.1656415 -6.613391 -1.7322509 6.9052587 0.38164094 -1.2157263 2.8404338 -5.5200305 5.4193287 -12.259596 2.338446 -4.6672187 0.99665546 -8.414932 5.6169643 -0.69658273 2.387756 -8.518353 -3.0909965 1.4451059 4.7225647 6.0602927 -1.2537479 -1.969461 -1.7009195 2.9466612 0.90083146 -0.9633982 0.44293076 0.582634 -5.333161 0.89639366 -1.2917507 -2.855095 3.2317727 8.454138 0.8700904 -3.4374733 5.6288967 -1.5348232 2.9637644 6.974361 -6.44272 0.870908 -1.8066838 1.6638966 -7.790312 -1.537806 -1.7990566 2.5302384 1.3968624 3.9843245 3.8580806 5.5760713 -3.960175 -6.1230664 0.8458883 5.2075763 4.8860407 3.9507334 0.94003135 -2.3867733 0.116104424 -1.0433941 -0.8905229 -6.0772142 -1.8911202 1.692533 -1.4393133 6.5789647 -2.7761722 1.9994873 0.49766517 3.3625424 -1.3873124 10.369993 -4.0701866 5.1374607 -2.7529006 -1.072261 -8.356772 2.7298946 0.9436038 6.4868865 5.315958	L-arginyl-L-glutamic acid monoacetate is the acetate salt of L-arginyl-L-glutamic acid. It is an organic molecular entity and an acetate salt. It contains a L-arginyl-L-glutamic acid.
5486199	-4.846303 7.83454 0.7290325 -2.867733 0.9270453 -22.792576 -3.684804 1.8228939 9.372297 2.6030602 5.694342 -11.681444 -9.564144 19.288834 10.911051 -0.50377214 10.042398 -7.02963 -30.637186 12.930427 -9.126484 -18.057152 -7.380143 -8.826473 -5.1760507 1.4900584 -1.2333366 10.969625 -0.42856258 -6.615095 1.5487372 -0.39484292 6.519905 8.904334 14.836819 3.4698794 -2.9601245 8.902002 2.1892622 -2.286194 -9.385515 4.29032 -3.035364 -6.8979974 1.3713125 -2.8486674 6.9598055 -0.080239795 2.8650565 22.053787 10.497439 -1.8488861 9.250725 2.6034203 10.083071 3.2854202 -8.999742 2.3750634 -5.512505 -0.733743 -0.59409046 -6.555413 -2.1531582 4.1177807 -4.9766946 0.112751245 2.9871233 5.6273155 -2.8337312 -2.154167 3.0639386 1.559706 -8.800953 5.262153 -1.9485737 -9.459888 -18.890429 19.125942 7.3093095 9.494732 -6.463618 -9.678539 -2.6039655 1.9539665 4.4528775 -2.4533765 5.5580416 -1.9985173 13.829993 -7.810397 -3.3433776 -8.42595 -1.589699 1.1650043 1.1244321 -2.7601986 7.1358366 2.9752975 -3.2370653 -2.3366075 5.810561 -9.273787 -15.698142 -1.4931729 14.297114 6.048727 -0.6914285 -3.935576 2.9611819 1.6948079 -10.538971 3.078922 0.5399922 -2.1993883 18.257906 -12.126044 -0.9583741 2.3510458 11.009307 11.884734 10.746175 2.780854 -12.631387 -6.12673 11.6708145 -20.988909 16.530693 10.442684 -16.01106 6.920576 1.8664066 3.9889235 -16.30419 11.775141 26.089598 9.479537 1.9402561 -7.7799807 12.52232 18.035711 -8.703343 -2.5040398 0.14682549 7.610648 25.38118 -9.1906595 -6.8927817 11.266458 -15.0103855 1.3986152 15.833188 -1.2223107 -20.242556 5.334484 -5.8580093 5.919504 18.189875 6.020184 13.174465 -13.243556 -14.176556 2.7479546 -6.8595533 -4.0363593 13.610711 -3.6327353 30.620249 10.423178 -8.6670885 -4.6106534 7.0551515 11.144162 10.943437 -3.4882026 -0.35753286 -0.29856473 10.993111 7.6017146 -6.161101 2.8480961 -4.597051 -0.72066104 -16.49191 -3.653863 3.540881 -5.7411118 -4.309951 -1.7978812 0.43494314 -0.41703787 10.955932 2.2061908 2.7468271 5.632323 -5.484307 2.3503168 4.4939513 -0.76271653 -1.0041031 -1.524169 2.522235 -9.289592 6.1270733 12.306299 2.607021 -0.17022616 -4.9197636 -1.1305648 4.3316016 6.712003 -1.1153685 3.8124223 -5.6695747 -2.0665026 0.3542729 7.841561 -1.2310455 5.5080276 0.28459543 -9.01049 -0.02185367 -10.742361 -5.550309 2.8714519 -7.9409094 -8.795528 1.7515436 -1.7265831 6.997768 -3.3612258 3.9224849 10.747232 5.5305204 -0.9958187 -7.850361 -1.5193505 5.674134 0.55778253 -9.906688 -6.89278 -2.7263443 -8.298967 -7.076578 -0.582118 8.498491 0.205906 5.854311 -5.605708 -4.541544 -1.7404382 3.3933506 8.52115 -1.2816299 5.741671 1.1757553 6.596687 3.81344 -16.086296 -2.4159307 -2.967448 -7.940432 -6.788614 -4.103207 5.013844 -7.227733 -2.1346393 3.8568594 2.4972422 7.112377 5.013091 5.3537 -4.027522 -0.50075275 11.526048 20.448654 8.319091 3.4986231 0.3057188 6.5099664 2.749214 -8.820005 -10.895168 -3.5647116 7.6630864 10.626674 -10.579298 -1.5126321 -4.4720254 16.772776 5.3042626 1.669451 -3.4979558 20.199694 -4.0840836 4.379391 -14.386631 1.0215756 -5.475572 6.477593 6.2253313	Kaempferol 3,7-di-O-alpha-L-rhamnoside is a glycosyloxyflavone that is kaempferol attached to alpha-L-rhamnopyranosyl residues at positions 3 and 7 respectively via glycosidic linkages. It has been isolated from the aerial parts of Vicia faba and Lotus edulis. It has a role as a bone density conservation agent, a hypoglycemic agent, an immunomodulator, an anti-inflammatory agent, an antineoplastic agent, a plant metabolite, an apoptosis inducer and an antidepressant. It is an alpha-L-rhamnoside, a monosaccharide derivative, a dihydroxyflavone, a glycosyloxyflavone and a polyphenol. It derives from a kaempferol.
14336593	0.41178453 2.87882 -1.6131213 -0.39518142 -3.3280783 -3.8986049 -0.9242367 -0.034141913 3.3054857 3.8953993 2.6624084 -2.2994576 -2.8242002 5.839424 0.7857217 0.6096974 5.9143095 -1.1222833 -8.12541 2.8255033 -1.9242058 -7.451201 -4.234941 0.49730363 -4.0546527 1.1318207 0.3075597 5.420386 0.98888725 -3.0269067 2.0304294 -1.6701297 0.22671735 3.8262787 6.624121 -0.44651508 -1.5853508 3.1283288 -2.9189186 -1.5638847 -3.8072765 3.420652 2.8226306 -2.3576808 -0.678802 -2.5681286 0.642082 0.11839232 -0.16580237 4.3496313 3.0937862 -3.4885755 3.9534338 -0.098494634 2.6783519 3.5182183 -1.8223644 3.7639472 -1.7260032 0.14034115 3.3501654 -2.0821915 -1.7383856 7.215194 -2.7239861 -2.2643132 3.4818757 4.5297227 0.7436707 -2.6486242 -3.0524704 0.4916445 -4.087822 0.88377297 2.9249134 -1.739569 -3.1422927 5.3922763 1.8468485 3.0517614 -2.7102222 -0.88455594 0.58575 3.6031163 1.0526571 -3.4837213 2.6305056 -2.6352048 5.425202 -2.8247585 1.1249615 0.3638994 -1.4604026 0.33416495 -2.9871888 2.148979 1.2690775 1.7795446 -0.13196185 -2.492408 1.977913 -4.3635316 -5.0715394 0.14360757 5.1320643 3.0173302 -2.0862668 -3.0999455 -2.765839 3.0403185 -3.8617086 0.996777 2.6754947 -1.7319925 5.749625 -3.3228884 -0.32705307 0.74277043 3.7983384 2.9295838 1.2055845 1.4484539 -3.2024493 -1.2011788 4.238514 -6.5929666 5.7418604 1.4289768 -3.893056 4.8312964 0.816352 1.4408606 -5.782771 3.0543473 7.8456874 1.7748173 3.5471401 1.2709414 3.95401 5.559975 -1.5870652 -0.6780665 -1.2443918 1.2041337 2.1885612 -1.2865424 -3.6481295 3.9633987 -4.3971972 -0.89817005 0.3306291 0.024321511 -5.6512303 1.4075453 1.0335594 -1.0266509 5.555932 1.6668241 3.023372 -3.461435 -4.930819 0.35241836 -3.1297224 -0.8398331 -2.21616 -0.6568447 8.434443 3.6892629 -5.7535667 -2.9549046 1.4855058 4.2327127 2.3130434 0.261069 -2.7874565 -1.3290423 1.4603759 4.3624177 -0.1586086 2.6226807 -3.3677046 1.2853243 -5.0254364 -0.07198257 1.6402869 -1.5530218 -0.9897152 0.27456588 1.8121357 -0.41896567 2.6209192 2.3761113 1.2505797 -0.5083651 2.3087745 0.90033233 2.9718602 0.04030785 0.89697 2.706057 1.5518739 0.121198714 1.8651059 5.503787 2.9185119 1.8322866 1.334964 -0.95712066 1.4397554 2.6253564 1.971011 -0.68982387 -1.9950919 -3.6487212 0.05897227 2.2126672 1.4691465 -0.44168872 -0.48268032 -0.66311723 0.43179926 -4.141361 -1.424477 1.471789 -1.0238155 -3.6058354 -2.650021 0.34023702 0.8201506 1.0465649 1.2986386 0.2741621 2.1665788 0.60441643 -0.6502426 0.64063907 1.9403505 -0.10466948 -2.6360757 -4.4315777 -2.6358314 -2.0409405 -3.5673306 1.4819313 -0.060281023 -1.2225635 0.17762944 0.795306 -1.2483556 -4.611664 3.531694 0.54249173 -2.0830688 3.2960927 0.87948275 3.626938 2.7814248 -3.083071 -0.53735894 1.5292974 -4.6063223 -0.74432826 -2.2661545 -0.24570847 -2.4367814 -1.4913534 1.868509 -1.2371744 3.109672 -0.37776044 0.79619914 -2.0844214 -0.8459088 1.943531 4.6733375 0.8002085 -0.18619153 0.023265138 -0.914304 -1.1791471 -5.5327854 -2.1805294 -0.4126229 3.1943274 0.9471288 -4.233815 -5.783325 -1.2711116 5.47874 2.008857 0.34513992 -4.2269897 8.248113 0.2643913 -1.8633997 -6.979586 1.8067149 -2.421921 1.0894793 3.9067192	Lactinolide is a monoterpenoid that is hexahydro-1-benzofuran-2-one carrying two methyl substituents at positions 3 and 6 as well as two hydroxy substituents at positions 5 and 6 (the 3R,3aR,5S,6S,7aR-diastereomer). It has a role as a plant metabolite. It is a monoterpenoid, a member of benzofurans, a gamma-lactone and a diol.
90657867	5.9767375 21.628859 4.173544 -5.7471857 6.046494 -24.375069 -3.4754543 13.591045 3.8832517 14.18255 16.768074 -13.698724 -0.014746815 10.12864 6.8148546 -8.013633 8.950583 -0.4151363 -33.966145 15.426253 -18.617636 -17.249186 -18.505238 -15.315354 -17.160923 6.796585 4.2977595 18.494669 -6.855364 -14.386073 -0.115190305 -0.5728413 2.792514 15.858105 21.001143 8.241581 4.293856 18.355606 0.94940233 3.2201762 -12.039892 0.9427078 -5.2994866 -7.7906218 -19.08378 0.454432 7.919029 0.004079595 -2.6425657 10.0409 20.86309 0.069983006 12.414378 11.533956 18.064629 -4.8298435 1.8204759 -0.259888 -8.566483 -13.714845 4.7121778 -12.418459 10.911573 17.349846 -5.3318524 -0.8651763 6.3652387 2.1782627 5.620841 2.2805526 1.4370602 7.603651 -20.743435 8.244162 -0.05016082 3.2841916 -18.308336 10.273137 5.890176 6.1727295 -7.5482917 -8.562587 -0.42086536 10.30199 2.3537123 -2.5159128 11.260442 5.337614 16.663383 -11.530194 -4.147994 -2.0119212 8.487229 3.5726404 -6.844989 -0.24428079 13.966729 -2.1082356 5.51666 2.7200687 10.503556 8.019605 -12.174014 -1.5207849 -1.328755 -2.215755 1.2107835 -0.034043938 7.354592 22.182325 -17.79337 -4.951771 -13.235398 -3.9008307 13.074815 -2.0723906 -4.35574 3.2329273 13.357804 13.442915 17.724789 -1.845511 -23.482578 -0.12563507 13.057266 -23.123358 29.571608 16.126505 -5.070739 21.92243 13.392797 0.38817412 -18.455347 19.46997 27.37738 0.19900249 8.328468 0.1327824 27.448256 17.511324 -0.9104778 -5.5477734 5.008167 16.793127 27.497198 -23.341352 -7.086159 26.423615 -24.13522 3.5132375 15.398794 -0.318578 -24.99091 4.3592544 -7.526743 5.5203624 18.928728 21.080015 24.733875 -12.94574 -14.899553 2.0394053 -22.116804 -9.476868 9.327109 -10.76821 29.92212 12.666208 -15.766119 -2.3695095 6.1382155 12.377695 12.797987 -5.5469027 1.7512352 -5.7672076 25.070024 9.452859 -1.542339 -2.7882755 1.4232838 -2.0585394 -6.9987683 -1.9886682 15.964066 1.2862606 -2.7186577 -4.8865604 2.7125802 -1.6294912 15.515719 11.747231 4.4331017 -5.2460637 -3.8211706 8.917125 4.2361593 -3.6655748 -2.1575434 -1.5637977 -6.722817 -10.025167 12.297197 15.35822 3.2073977 3.1927173 2.6155698 -5.1575866 12.330653 12.316132 4.5709677 5.3779235 1.8804892 2.8398705 2.3628383 12.211699 -4.901697 7.017066 12.505382 -1.6384778 -3.9260979 -7.4993114 -8.631354 8.555866 -17.277517 -9.345292 -7.0770097 1.4160897 1.0001727 -2.1025372 1.0440516 12.264556 -6.3300924 -6.080454 -0.2330513 2.1125612 18.04605 -4.6602416 -4.891011 -6.7376037 5.331794 0.2616124 -1.2943716 -5.3109074 11.20343 -1.8661574 0.59260595 -8.679454 -4.3644753 0.06033393 15.389654 8.733139 4.7973204 0.8402097 -1.4423163 7.265768 5.7326255 -19.428698 -6.7698884 -3.8546877 -2.540644 -9.644077 -6.25339 -3.2416768 5.867954 -3.7373266 10.307578 2.8416848 9.885058 -6.6300154 -0.6526027 5.7404547 12.595378 -2.2612343 21.085299 6.9617834 -3.2363462 -11.939016 1.056977 1.5053475 0.7867029 -4.4288363 -7.8257713 2.1276693 12.628143 -8.6813545 0.010515615 -7.1540565 9.732951 -4.364892 14.057781 -4.56302 15.110371 -6.2448096 3.0533187 -16.570208 -2.697475 8.783124 6.3220553 7.048095	(Z)-hex-3-enoyl-CoA is a fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (Z)-hex-3-enoic acid. It is a cis-3-enoyl-CoA, a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-hex-3-enoic acid. It is a conjugate acid of a (Z)-hex-3-enoyl-CoA(4-).
10096097	4.531384 5.5461626 -3.66404 -3.1936553 -7.3091636 -3.6692843 -5.1857057 -0.36447006 3.5279071 7.69669 13.253923 -12.274904 -0.84681535 17.8903 7.506958 0.28139582 16.689129 -1.5919982 -12.963033 5.2923546 -2.8906255 -15.199991 -6.6940393 -0.092532024 -5.6411977 2.2415643 -1.0105493 17.653152 -3.0341299 -9.950576 1.399557 0.32874444 -0.39430502 8.460256 9.219909 3.8835633 -1.6716928 6.077954 -3.2541196 -0.35639146 -5.3460455 5.062632 15.714366 -10.282381 -1.4265382 -0.8130235 3.661764 -2.9312427 -2.1756458 5.743751 8.152461 -6.941855 3.47217 4.6746993 -0.8794763 11.668686 -3.0901318 6.2938704 -1.8615448 -1.464897 7.039185 -8.30505 -4.95519 14.090732 -5.515875 -5.128567 3.354467 6.727996 -1.0074457 -0.4050846 -1.964871 -2.347772 -8.402399 -3.093749 4.3427925 -5.9204364 0.47962725 14.621159 8.968389 9.667264 -1.8173454 -4.906885 -0.79428935 8.976577 2.7035255 -5.3423686 0.79993516 -7.0217643 14.240582 -3.9672294 3.739295 -3.3912287 -4.864689 2.2054503 0.68203926 9.749874 0.036604706 4.14559 -10.826993 -3.3278677 0.61090755 -15.906056 -9.253328 0.30279848 6.0480423 6.0237513 -6.502353 -11.286885 -2.832794 6.7188416 -9.309247 5.0642123 0.4139111 -3.4393694 10.014288 -5.4159427 0.8099742 -5.004186 4.6958528 11.770829 3.7743592 5.2112446 -6.0658107 -4.0249176 12.960617 -11.396029 10.295501 3.3862007 -3.753715 8.589055 0.9224809 2.6151128 -14.149458 -0.67084706 12.828279 7.5261197 1.2644691 2.2289083 13.860594 11.415132 -8.102507 -1.6441882 -0.62767875 6.4654965 3.5966806 -11.438223 -10.15082 3.1177561 -3.9771934 -0.5186702 -3.5246935 -3.7418249 -15.1634 3.9408298 4.9134507 -0.32881245 6.555224 5.867022 5.0754457 -6.560505 -2.6097057 3.41952 -5.9671693 -3.8881578 -7.988222 -0.7735313 13.23734 4.635765 -7.811294 -6.981409 1.2412338 6.092322 2.5184162 -0.8348476 -2.414989 -3.240975 0.7257516 7.1254487 -3.9194903 4.3631845 -3.3699868 1.6375871 -13.308836 -1.9777462 6.692665 -0.6719825 -11.829037 7.192417 1.2850426 1.9244556 10.371191 5.2597466 5.1563444 -7.5854335 1.5704541 -0.30304626 10.538688 -4.8165817 1.8754034 -0.025673829 1.7484764 0.11349883 5.3236246 9.6092205 1.4501956 4.5352674 7.598645 -3.5434058 6.782736 5.6877823 0.42218685 4.244225 -5.760267 -6.9382486 6.784233 -1.9198582 -0.52436876 -0.90330446 2.530823 3.5441682 6.611025 -8.218516 -8.099445 -0.978356 -4.3802524 -10.26776 3.4136245 1.1823478 2.9936805 2.8613143 1.4787614 7.321911 4.723167 -8.0404005 1.6302603 4.1595836 1.2022215 -1.4300195 -2.7383792 -14.421054 -4.1937933 -1.0998249 -9.535186 2.9169405 -7.4933877 -5.6087823 1.3747419 7.3918786 -5.282995 -4.9856114 3.060475 4.1145406 -1.1752168 0.44222873 -1.3781451 6.12763 5.725955 -4.545369 4.4110518 -4.7575912 -7.4949603 -2.278618 -8.857828 3.5665426 -7.656528 -3.906206 4.3313975 -0.67607063 4.4356318 -2.0261588 3.8236105 -0.15602201 -3.5600383 17.99473 9.293309 -3.2278457 -0.46618453 7.573707 -2.1594434 -6.887969 -16.638184 -6.135409 -3.893825 3.6021101 3.428154 -7.378906 -9.467117 2.7445538 12.245315 3.8923552 6.525284 -0.8339318 15.266637 4.0298223 -5.079869 -13.850737 3.3957736 -4.4189496 3.4154832 8.014166	Wilforol A is a pentacyclic triterpenoid with formula C29H38O5, originally isolated from the stems of Tripterygium regelii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, a member of catechols, a cyclic terpene ketone and an enone.
101432358	-2.4283185 8.2759 8.046354 1.0422696 1.8268809 -29.508457 -1.4974964 -1.0679998 19.716995 5.4227114 -2.5019524 -8.774995 -15.960806 13.744426 6.3522296 -6.2455835 7.943478 -10.727266 -38.875973 15.811589 -7.486686 -22.940647 -22.365145 -7.3057323 -16.221703 5.287616 0.2710069 7.4504423 3.2117424 -8.410177 5.6056542 -2.578897 7.897793 12.741531 28.74297 -2.6351323 -6.941586 13.782247 3.097054 -3.0151856 -19.658554 4.9160976 -1.0578814 5.838547 -4.82762 -0.6179602 1.5829859 7.8028927 -0.52340865 30.012434 10.463931 -6.102231 13.02354 -0.407839 21.135675 0.62873745 -6.569222 11.032042 -4.057411 -0.16954726 5.7572055 -12.691658 -1.5117197 10.528214 -7.3932853 -1.892056 5.10299 10.759672 -2.6379356 -14.025701 0.64993167 6.7009387 -10.189403 6.7661676 4.0611677 -8.445881 -21.250675 16.45025 -6.242341 0.6854222 -13.4191475 -9.4532175 -5.983639 2.328566 4.341145 -1.9542105 15.930178 2.262528 8.408451 -5.618323 -0.28548488 0.8041011 -0.34985387 2.9265761 -2.995099 -10.388312 11.009071 5.4928956 0.9095122 -7.5657988 12.220125 -0.13023944 -20.767584 0.44514826 14.307875 9.537763 1.9112855 5.0831084 2.263466 3.0215485 -6.558073 9.663776 10.349522 -5.247323 22.237213 -16.917698 -9.515899 4.6041894 19.876131 11.661644 13.819378 6.387237 -19.85838 -7.378526 9.870224 -30.938349 25.15159 9.1654005 -18.751146 12.312389 -1.6643112 8.729516 -16.898829 22.821346 35.768772 5.9240656 10.843815 -1.4048126 20.163225 20.467184 -9.657113 0.5070581 8.643586 8.261892 29.049885 -6.7550006 -12.978562 22.96245 -20.514877 2.3488865 14.309071 4.7681174 -14.409404 4.4645214 -1.1263528 7.512038 27.062153 13.168539 25.80337 -8.864927 -27.78598 2.1104922 -11.311242 -4.5401006 6.6641593 -4.8324246 43.79962 12.522976 -14.026825 -0.85556316 9.14311 14.173337 12.768941 -3.010268 -8.7374525 3.9346128 17.899412 17.783445 -1.883367 2.096683 -19.082415 5.19017 -17.7382 -0.7131057 1.0830561 -5.5543594 9.065501 -16.10653 6.680579 -3.4006588 10.204959 7.594295 -0.10638023 10.593193 -0.5403825 12.230965 1.8612386 0.5140875 4.827708 3.218305 2.0353498 -1.8603346 7.5680137 22.728603 9.792124 -4.7176924 -2.8669057 -1.0554075 0.28689563 10.952905 3.0452962 -6.603947 -12.702082 -8.826471 -10.994772 13.830444 1.0471015 0.7860765 7.788952 -11.917254 -5.066031 -6.425623 -0.4896639 15.136122 -7.1678133 -15.960629 -17.157696 -0.62035275 7.115746 4.7779303 2.9359226 0.56026137 6.0879593 8.183922 -4.3213086 0.93799883 17.774035 -0.34090292 -19.979439 -9.785751 -7.0216374 -10.219793 -8.368003 -1.1666468 15.667874 4.4524035 4.2863665 -9.981155 -5.8939753 -6.5956125 10.603428 6.3754554 -10.772435 7.0289626 14.021112 14.758483 3.2285714 -23.900446 -14.440745 4.5810013 -14.557735 -8.162712 4.778363 2.1750276 1.1736645 -8.457416 10.686796 4.0808687 17.006542 1.6024365 0.38076067 0.514005 5.6112757 1.1681708 27.498957 23.719776 4.4089427 -9.922701 5.2896852 8.605933 0.076900035 -5.4252195 1.9955883 0.73769253 13.344332 -12.767619 -13.672993 -10.257944 19.681679 6.156775 7.4037337 -4.6782675 26.858934 -0.36476207 6.7875466 -22.255518 1.1385158 -6.2868776 9.283298 7.62204	Cyclomaltodextrin is a cyclic oligosaccharide comprising a ring of D-glucose units linked by alpha-(1->4) glycosidic bonds. It is a cyclic oligosaccharide and a maltodextrin.
51670069	0.5329999 1.178977 -0.7124911 -0.78566176 -1.4535272 -1.1324991 -1.270829 0.7507765 0.15480466 1.722472 2.2714999 -1.362897 -0.69652724 0.7104074 0.81123036 -0.7768092 0.038206063 -0.5612173 -2.2631476 1.3978063 -2.3076477 -1.2624617 -2.8147697 -0.75141764 -2.2421792 0.7313549 -0.90935904 1.1228477 0.5321394 -1.3575547 0.5772468 -0.62297297 1.39981 2.4453135 2.8281984 -0.17327678 -0.23440644 0.568817 0.63266605 -1.0405242 -2.1337051 -0.7671183 0.111953795 0.056567095 0.049627855 -0.13511081 2.1622427 -0.83103406 -1.5409104 1.5369494 2.3071966 -1.8261541 1.8327415 1.229215 1.3766338 0.6529143 -1.083212 -0.4017772 -1.6187198 0.2973693 0.5715106 -0.9863981 -1.0002084 1.0330489 -0.94185245 -0.22514 0.97449875 0.9390664 -0.02946809 -0.43313023 -0.61034715 0.34457406 -1.1024156 -1.0437894 -0.34374142 -0.6067059 -2.3453064 2.0927508 1.171057 1.3687552 -1.2054929 -1.521831 0.51456124 1.1716529 0.078842044 -1.1119009 0.951779 -0.3757199 1.841036 -0.7721312 -0.35721922 -0.42043176 -0.52899957 -1.1137302 -2.177734 0.5279165 0.68532777 -1.0002894 -0.2623724 -0.7109684 1.4553183 -1.7252853 -2.0349014 -0.8743801 2.7181926 0.039908662 0.7311567 -0.4355102 -0.3965984 0.92894995 -0.61124134 0.5066874 0.3449423 0.070439264 3.5318186 -0.9104504 -0.63034487 -0.8880173 3.0457947 1.3258631 1.4270692 -0.0957583 -2.6284018 -0.4055772 1.483457 -2.7327874 2.5327756 1.7982796 -0.9352889 0.1664612 0.5980995 0.2204572 -2.5229838 0.93898153 2.9556901 1.0412956 2.4768424 -1.2629673 2.0200486 1.4675673 0.54774535 0.1908655 0.06336878 2.0274572 1.3561673 -0.40911862 -0.9015461 2.8732095 -1.4374235 -0.04863659 1.1261516 0.67704886 -2.4662697 -0.5015693 -0.31179458 0.090054646 2.710738 1.0992981 0.0136270225 -1.0991861 -1.281745 -0.38778213 -1.1615815 0.7016862 1.1027932 -2.7257123 3.4879732 1.198985 -1.4817322 0.23601851 -0.0120961815 -0.20251456 1.4437952 -1.3448994 0.06912268 -0.49206635 0.6768692 0.46457335 1.1971064 0.5078939 -0.89641905 0.12314843 -1.3143843 -0.95436627 -0.16031429 -0.55066985 -0.2644064 0.06720713 1.1582398 0.41348743 1.7528096 1.4473625 -0.5963742 0.94652444 -1.5674874 0.5147707 0.43228775 -0.97582537 1.1956635 0.4697092 -0.006731555 -0.3570924 0.8699205 2.59113 0.6160476 0.16294803 0.25323397 -0.9283018 0.26705474 1.2644238 -0.19786519 0.79078686 0.67377996 -0.037374496 1.3422885 0.9551767 0.7885783 1.1551104 -0.29662204 0.60542315 1.5392449 -3.1284134 -0.38762796 0.6005413 -1.5494646 -1.2612813 0.18454897 -2.0095441 -0.42026237 -0.21466123 -0.57546407 0.9350853 1.3304045 1.1470208 0.950004 -0.26262933 -0.24885446 0.9239467 0.7583781 0.32280606 0.77838284 -2.7693443 -2.068663 0.47179168 0.09484807 -1.0351046 0.9952465 0.71522206 -1.8056772 -0.9217215 1.2944297 0.122686945 1.7205327 1.8249862 0.3598162 1.0717363 0.57861537 -3.1683412 0.31807226 -1.0413824 -0.58728516 -0.14825125 -1.0000236 0.2837336 -1.1530285 -0.920357 -0.18435971 0.4492577 2.0951443 1.6196985 -0.5728412 0.32855982 0.73812544 0.9933319 3.5078309 -1.0837164 2.0114133 0.08505608 -0.8376142 -0.37812293 -0.40702647 -1.417357 -0.7379374 1.9180187 1.9586574 -2.7964065 -2.2867012 -0.06439079 1.3873906 0.9926919 1.1500877 -0.83229285 2.14093 -1.4159449 1.1977394 -2.6368165 0.2638342 -0.060458567 0.45389533 0.42814744	D-cycloserine zwitterion is a zwitterion resulting from the transfer of a proton from the ring nitrogen to the primary amino group of D-cycloserine. The major species at pH 7.3. It is a tautomer of a D-cycloserine.
91666363	-1.394527 6.5448303 1.8303173 0.5803693 -0.062281623 -17.65538 1.0870168 -0.6341896 9.403737 3.2922726 -1.8916329 -4.946475 -8.209806 5.0261736 3.00329 -1.4764698 3.893015 -6.1427417 -19.147762 9.292986 -4.9240503 -11.5519905 -8.133845 -4.537244 -6.8568544 3.152204 0.78541404 4.1107345 0.640706 -3.6096292 1.0703632 -0.19453076 3.6928523 8.279744 13.845789 0.02057086 -5.0970955 7.3453765 1.9303846 1.1115798 -9.967736 3.4224823 -1.4075714 1.1640241 -2.776406 0.2931615 -1.2528584 4.8895483 -2.1454759 15.979955 4.767805 -2.1741993 7.0577493 0.92137367 11.354384 1.728836 -3.920999 7.2035294 -3.112347 -2.0895994 3.2445905 -5.8891606 0.80465394 5.012603 -5.8143945 -0.09594564 3.2884862 5.1651525 -1.5568162 -5.56576 1.5812201 5.110347 -7.9813976 2.3374953 0.35748702 -6.616305 -12.829164 9.269862 -0.1754132 3.026646 -6.7621684 -7.0214486 -4.1627846 3.1656303 4.3373003 -2.2884836 6.053886 2.596438 5.526977 -2.768277 -0.7817617 -1.3553711 -1.7869539 3.220641 -1.7065666 -4.2028227 6.1236973 2.05058 -0.34106645 -3.1455514 7.840975 -1.1952021 -10.805234 0.17961669 8.684956 3.0806901 -0.78228426 1.519798 0.7869159 2.680103 -5.473715 4.5649495 3.610697 -1.9916105 11.7213745 -8.435258 -2.3713062 4.517431 8.324303 6.8206096 7.109814 1.7779121 -10.163456 -3.6774569 4.2944903 -14.389037 13.165008 6.2443843 -11.096009 5.6366124 0.45555055 2.9248836 -8.603624 12.169936 18.298838 3.3322475 4.841965 -1.9908046 11.936256 10.019786 -5.879286 -0.4035129 3.738786 3.2331357 17.463015 -5.1475286 -7.3287044 12.662206 -9.59304 2.3557477 7.907184 2.5379374 -5.965121 2.0389557 -0.32500434 5.740714 15.801063 6.588814 14.170183 -4.074513 -14.273954 0.6874721 -6.18561 -0.05442545 3.94422 -2.9567058 23.861017 5.966484 -7.869202 -1.3213392 6.0273495 8.254339 6.8242984 -2.0574315 -2.1418297 1.2625257 9.804932 9.017424 -2.5627472 -0.90890914 -8.562656 1.315411 -9.327915 -1.2792645 1.7842519 -2.717805 3.0714693 -7.9612665 3.3767028 -1.3916768 6.193039 4.1506205 2.5831935 5.6153526 -0.3680357 6.3757915 2.1071157 1.2369709 1.4579445 0.7342624 -0.0013022125 -1.3440664 4.753924 10.459717 4.3340487 -0.4604929 -1.426369 1.1542822 0.39071244 6.5800447 1.6667396 -0.8440142 -6.1350956 -2.5134172 -2.576423 6.7186275 -1.6868191 -0.20054603 3.8776255 -5.36125 -2.36895 -2.9309871 -0.7341716 8.246029 -3.5910676 -8.858373 -8.310464 1.2268602 3.5221646 3.1182737 0.48857275 3.121249 2.193963 2.6258793 -2.3794954 1.5912321 8.947716 -0.50234735 -9.824228 -4.4763947 -3.951028 -2.5045807 -2.1125827 0.49462852 5.570687 0.9782714 1.4891051 -5.2492986 -2.0735176 -2.5253687 3.3854756 2.3178744 -6.406722 5.9589715 5.961245 7.8255906 0.6764692 -12.630228 -4.239301 3.573417 -6.4383144 -4.525814 1.8409646 -0.15962115 1.287249 -3.6402593 6.882707 3.9811225 7.385005 -0.60488033 0.2692245 1.2894573 1.123657 0.5526026 11.783673 11.167318 -0.74936914 -5.5401683 4.406308 5.1811976 1.1425447 -3.613016 2.6571972 -0.4651213 7.0862393 -7.7797966 -4.844574 -2.8844028 9.219316 2.987647 4.043274 -6.566693 13.431845 -1.2514198 2.3876178 -11.8589325 -0.9604015 -3.735424 6.4326525 2.891065	Heparosan D-glucuronic acid is a heparan composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-alpha-D-glucosamine units joined by (1->4)-linkages. It derives from a D-glucopyranuronic acid. It is a tautomer of a heparosan D-glucuronic acid zwitterion.
70789042	4.691421 13.334452 5.565668 -12.979674 5.106594 -19.256794 -2.535438 10.699845 -3.3066509 6.950131 9.890209 -17.603115 -3.522314 -1.255662 -1.4441254 -7.37754 -1.2918761 5.03605 -26.54065 4.4047503 -15.340714 -15.448048 -4.811881 -24.08359 -9.8795805 16.070843 2.8550923 14.96861 -9.03825 -12.591428 2.3150964 -8.880989 -0.26501602 15.11262 20.02301 10.118577 -9.994353 27.7321 -4.043115 13.132981 -11.239 -15.017168 -2.974721 -4.803965 -19.636385 0.67389333 -4.0495663 8.686528 -2.5914903 19.749208 17.60831 5.4592204 14.930503 9.328487 17.528006 -12.499939 2.2960756 2.2898226 -2.4728787 -6.889324 0.33616963 -22.74781 5.779245 23.923916 7.398343 1.5118898 1.0885259 -0.5598378 3.7754989 -6.7245145 -0.6898033 -0.5735122 -13.327759 12.2640705 -3.5270274 -1.071455 -9.697651 13.879128 1.7357447 3.4599626 -15.639568 -8.902013 -1.6009481 12.656735 4.9905252 -2.0395832 13.057361 7.6612444 24.193909 -10.38099 4.0509124 9.474094 8.585817 -1.0881642 0.7054566 -1.1860427 8.74857 1.1379187 9.985674 12.007357 14.362531 10.174065 -15.10261 -1.8690332 -9.61649 7.7637258 2.3747928 5.05642 7.1937456 17.869095 -13.66075 10.488071 -11.412053 -2.877686 10.61439 -6.055996 -4.4960866 8.60139 15.937859 19.118889 24.42639 7.619719 -21.250513 -2.3726015 8.570998 -31.706705 19.704748 23.47546 -3.3434381 15.353582 19.673433 -7.914602 -12.174695 14.142817 22.357431 -3.3271368 11.460752 1.9535285 30.246088 3.7690442 -13.475599 1.5526959 2.9320498 10.071284 29.604795 -27.625513 -11.099487 26.260494 -19.848755 3.654144 11.895884 2.2864182 -16.981733 6.1482544 -9.044715 8.612814 19.957413 22.421646 32.922924 -4.0627456 -23.983284 4.9665937 -15.603149 -12.9464245 15.540777 -0.057654075 23.821554 17.267143 -14.148467 11.822115 11.72364 22.342361 1.2417331 -0.5273085 -5.497418 -1.2681336 29.291319 15.324049 -21.308462 -23.471964 -2.9936194 3.3698945 -12.748044 3.2597613 12.9418 5.5093412 0.7885865 -2.956964 10.49859 14.803741 7.6214747 25.152334 -3.963344 0.26380074 -1.7749944 5.5517826 1.9144553 12.750701 7.1516085 2.0653377 -11.998342 -3.0958645 9.440609 12.32017 6.2045465 -11.703773 0.1966398 2.369369 2.371693 6.9490056 -4.8031716 -3.0006244 4.777724 -14.550951 -3.3862495 3.123972 -14.397704 -0.92997396 18.74297 -9.326045 -7.3374834 6.909624 -8.384855 11.774019 -31.06045 -3.0637984 -12.516583 0.7385884 -9.411245 13.87325 -0.003071621 4.6317663 -10.097812 -5.8617854 0.6201583 0.1604618 24.70448 0.64793277 -11.535866 0.6422584 -2.5419858 -6.637151 4.9926953 -5.820971 12.986591 6.7815275 3.841903 -8.000545 -6.6922436 10.897273 11.478453 -0.3407789 -3.9016316 7.729912 5.764848 -0.2268203 9.094698 -19.906078 -14.222259 -4.2459893 0.33913273 -11.154108 0.5569682 -7.471977 12.366002 -1.8580499 4.1990643 -9.376752 17.68821 -7.128304 -8.503748 -4.9653854 2.8825293 1.802603 10.13051 25.50169 -8.204276 -13.199505 15.495172 -3.401191 -5.2120194 -5.4498477 -5.746018 -4.495781 20.854782 2.3117354 0.49440092 -4.2091165 14.718217 9.855356 16.548214 1.0789477 18.95362 -2.5822368 7.1711955 -19.685564 6.4644494 -1.4425653 12.212198 11.0801325	Ins-1-P-Cer(d20:0/16:0)(1-) is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as hexadecanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 36:0(1-).
53380402	6.590782 24.024708 -0.40075094 2.9551444 4.2188506 -26.717552 9.295563 12.696956 12.606742 7.5188427 9.459637 -6.916585 -7.311782 13.833914 2.921666 -1.0348701 8.041273 -1.3228424 -28.14292 21.211134 -15.58165 -17.323994 -19.91122 -3.1489456 -17.009916 2.1327505 -0.1968653 11.309814 -2.69183 -3.017524 -2.0711946 5.308278 4.2871933 9.300919 20.796234 2.7356076 4.9878464 12.313148 -3.011119 -6.317623 -13.099202 8.71813 -9.583698 -9.916666 -16.173212 2.6199934 6.1099515 -0.95035887 -1.9913281 5.7759366 18.570372 -4.180858 10.665531 6.648128 20.370129 -4.520085 -4.090901 2.858649 -15.3840885 -12.242347 7.5406923 -10.28249 11.154357 21.145905 -4.6689696 4.320066 1.1905042 1.5353456 8.71265 -0.13336647 1.1330805 9.2457695 -22.845316 11.12672 4.586687 1.619305 -21.407324 12.01466 1.2043254 4.243343 -3.247401 -8.984201 -3.6700635 -1.1318268 -4.7479587 -1.346054 17.50077 4.250528 14.058886 -6.1318517 -3.9539702 -3.3276787 5.294212 -0.7305823 -8.578452 -0.5788441 21.410051 -6.3975835 11.659997 -2.1520002 17.386013 9.733727 -17.182005 -5.759233 0.37896466 -4.991344 1.8997828 -0.22765556 9.658955 13.699685 -15.968046 -3.2912621 -1.9619178 2.8752184 14.726617 -4.201138 -3.9232326 -1.9922093 10.8013 5.834003 12.859735 4.3409085 -30.931458 3.0058177 5.5523734 -15.484142 20.596584 13.732181 -7.798433 15.282642 6.549446 7.8326755 -16.129831 17.233736 27.92979 0.22154897 20.001055 -2.1071036 20.113302 14.973218 -0.4706241 0.49813747 -2.1495652 8.477469 24.82651 -15.268026 -4.865349 24.82636 -18.263916 6.4765296 19.038631 4.583582 -23.270754 -1.7417458 -3.1373475 11.711748 24.495462 19.446527 21.404324 -8.2601 -11.589804 4.3240395 -24.324644 1.4124418 4.487283 -9.6063795 31.406912 3.3527286 -16.37217 -4.896132 14.327642 17.9289 13.054015 -5.4065456 -4.2299495 -4.0201287 22.543526 8.219986 8.592026 4.155499 -9.452542 0.54615545 -8.792749 -1.9838655 9.824431 0.12279232 9.16674 -8.265095 1.7366078 -6.609909 8.221863 13.543328 11.274218 -4.112727 -2.8586705 10.436574 8.74729 -2.8607178 -12.58108 -1.6401561 -11.129038 -7.3976684 16.38333 13.480863 12.424899 8.368012 -2.2310684 3.9191718 9.932929 19.53239 5.411936 -0.28145236 -7.5718536 1.1345534 -3.818205 4.494413 -4.2474585 8.682434 17.40382 -2.4306233 -13.168169 -8.5906315 -0.43909103 11.64666 -3.383126 -15.672526 -8.837841 4.102488 0.94827825 -1.8051673 0.9560328 9.901683 -3.2289987 4.223249 -7.0651894 -3.6692886 14.584779 -8.534963 -9.988865 -6.784552 0.41599053 3.4552164 0.3270422 -3.6883183 15.547118 -4.0889955 -8.34154 -7.811449 5.1376247 -5.90129 4.2387 0.9377922 -0.5624043 4.383042 3.8648453 9.703472 -4.704355 -19.28123 -4.1308756 8.046012 -7.614173 -4.7161875 0.6102737 -2.7385433 9.6469555 -6.6251035 8.179394 -2.8455138 2.139186 -7.5547447 0.0966614 9.336847 8.456249 -18.860445 18.696964 14.373895 -6.6964145 -22.262123 1.0962312 5.3592653 12.687098 -11.390823 -10.914088 -0.96749586 6.162126 -17.115149 4.1177125 -8.0213995 3.4939735 -5.3997316 1.8473719 -15.269249 10.072893 -5.9261665 1.0533313 -10.451237 -11.121741 5.5698013 10.984988 8.232534	3,5-bis(diphospho)-1D-myo-inositol 1,4,6-trisphosphate is a 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 1, 4 and 6 and the two diphospho groups at positions 3 and 5. It derives from a myo-inositol.
135915294	0.34134305 17.837086 -2.5077503 7.0286264 3.3908093 -21.51974 -1.383439 9.275342 10.258112 6.8567657 7.993276 -14.743365 -4.336259 15.9008 -0.24686906 -6.9009953 0.8394765 0.9429288 -28.050482 12.560644 -14.264509 -11.446361 -15.903976 -4.674636 -12.942133 4.326587 -4.8989987 4.466916 -1.9613442 -11.437455 -1.0181619 -2.6064727 6.0964837 14.760527 18.712446 3.712542 -0.37805542 6.7654233 0.8103059 -5.779462 -3.1662657 6.151508 -9.590669 -6.6811776 -11.861653 0.6243186 3.7148952 5.3161426 -1.9859806 4.634553 15.777885 -6.2189612 7.8481393 9.531652 12.667898 -6.7341933 -2.2230933 -5.5078115 -11.6265135 -5.0828233 6.447488 -1.2515054 4.8374567 6.966851 -7.1250057 0.5355089 5.3557577 11.7237215 1.5052516 -4.2105165 3.7982695 6.306405 -20.273735 -1.1432941 0.37250176 -2.895502 -17.34147 12.689035 9.244296 7.741725 -1.1130937 -15.357708 -0.29625833 7.7813287 -2.5597785 0.521305 16.447182 9.17595 8.461151 -7.9809375 -3.3957443 -3.3756568 4.628068 1.6073053 -12.30969 5.439961 14.6123295 -4.755608 3.7041578 -2.0667026 5.74156 1.5429724 -18.34278 -0.026031137 9.366032 -3.2394977 11.081925 -0.40772977 2.8175485 15.246489 -11.415215 -4.8659816 -7.950836 -5.1560426 20.659868 -0.03628187 1.1494704 -6.252651 14.414693 9.949182 17.121382 -5.8443065 -28.029087 -5.208682 14.078969 -16.962198 27.473862 9.450057 -1.244471 21.202951 8.585268 -0.2498838 -18.517355 13.693636 30.645433 0.76253295 15.246265 0.75715196 17.574394 17.467068 1.1473632 -7.338723 4.642665 11.898105 25.861256 -1.993963 -5.1572943 24.202694 -15.659438 1.8151374 13.864171 3.2805178 -33.590374 -3.0128984 -2.8105874 2.5076933 25.407644 12.089503 14.773828 -13.300456 -6.742345 -0.2805009 -25.278368 -3.9406538 10.249709 -11.864549 28.184189 11.514516 -12.704386 -4.8557787 5.7511005 3.7931328 13.105721 -10.930573 2.439683 -4.21044 19.334204 7.523469 10.983988 8.808662 -7.20067 0.59029603 -4.906439 -8.858461 11.064143 -11.184343 -0.7728999 -2.0366786 9.676808 -9.725786 17.214724 10.001914 1.7509024 0.035805855 -9.894092 10.04161 5.797578 -4.832068 -6.053801 -1.497839 -4.9410877 -13.838942 10.941622 17.704813 9.497339 6.6571374 2.7598376 -11.420824 9.312189 8.690156 3.0522819 9.18759 2.0924408 8.210484 4.0201178 9.584061 3.8506644 7.395677 4.744092 -5.4626946 -2.8385732 -25.788544 -5.748791 3.261442 -16.282454 -15.179619 -5.7641973 -11.522207 3.7698035 -6.2795143 -1.2480366 11.260486 1.3834891 0.23055083 -0.7282132 -0.4501688 16.615974 -4.208491 -0.61134195 -5.4162917 6.724815 -11.352349 -6.515259 -4.9789667 5.7342935 -5.7221484 5.9976044 -6.1189523 0.9951149 -0.5771272 13.04034 7.3512025 1.8828825 9.326147 4.210681 14.773866 1.3611014 -20.733166 -6.8474317 -2.2611427 -3.6495953 -5.943989 -7.6071787 2.2700186 -0.5972916 -4.5349207 5.0047345 3.8156514 7.023251 1.7105823 1.7652022 8.982927 8.968586 -4.4713697 16.621689 8.290782 10.426505 -8.357084 3.3844745 1.4113779 4.246332 -13.101149 -8.637805 1.7262231 13.510827 -13.107707 -4.4448647 -5.997562 7.517622 -3.3480747 4.2716894 -7.811885 19.232098 -8.806793 4.393182 -11.789654 -5.162603 1.766415 2.3433058 6.366185	Mo(VI)-molybdopterin cytosine dinucleotide(2-) is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of Mo(VI)-molybdopterin cytosine dinucleotide. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor.
56069	-3.5087688 3.7752202 -3.6588893 -0.93049914 1.4147569 -6.613752 -10.533864 1.90414 -4.778079 6.3251743 7.639551 -4.508012 0.8642476 7.6241636 -0.5259268 -2.8920844 8.945741 -1.1592202 -15.115087 6.7427397 -10.512558 -1.4411232 2.7049067 -10.235526 -3.0873332 -2.3041828 2.2851796 7.481008 -2.2309442 -4.3658485 -3.4159813 1.2628403 4.7081337 9.998809 -1.4134438 5.50048 10.35298 3.8675656 -0.5627054 -1.275699 -3.905162 0.45962027 2.5296402 -4.4092207 -8.126506 -4.097962 11.150361 -6.4600534 -2.479505 2.4639652 8.723175 6.9641232 7.965706 2.5833385 -4.2049475 4.5658364 -0.8387947 -6.4466305 -5.2683744 -4.2649794 4.396089 -0.028093453 1.183119 1.1524371 -2.2426038 3.3442218 4.0888553 0.6311996 1.4646394 4.7315364 -0.18823814 5.872834 -2.2916667 2.295858 -6.5582104 -2.1681163 -3.1177905 3.9028485 13.019266 5.9875193 6.3934174 -3.7054274 -0.7394274 2.9071116 1.0193299 -5.4963083 1.2581933 1.9012697 12.033482 0.34857342 -7.3761253 -13.003303 -0.39299726 2.7300975 1.6205319 3.0618713 7.208871 -2.5794044 -8.270472 6.010071 0.30836385 -1.4255893 -2.34678 -0.95517397 -1.0303093 4.370968 -1.4927301 1.622822 2.0632136 7.546121 -9.735289 -3.322742 -2.0873747 -6.7036753 0.5521421 -3.6099708 -0.31857377 4.1732025 -1.4273485 7.578681 5.1737847 -7.752345 -6.1903415 -5.630171 5.246463 -6.2541723 10.92475 7.7960067 0.76016724 7.126587 8.430319 -4.7133827 -11.95827 5.446518 8.451512 4.323934 -1.0980462 -6.223494 2.5150857 4.4648824 -3.818625 1.3198107 6.265925 6.9703517 13.602687 -13.465388 -8.516156 7.0860386 -9.3515 2.4519324 7.5632534 -11.707611 -6.2047515 5.8607526 -2.7660284 -2.1787262 4.335301 3.4406998 0.6008937 -4.575889 1.0338533 -1.7959859 -6.184384 0.17825851 0.90373164 -5.488715 14.557937 3.2826476 -5.144828 -5.688626 -1.816432 -0.8067625 12.22908 -2.5967963 10.130157 -8.275645 11.397094 1.5569865 -8.089834 1.9142395 13.293204 2.0816493 -3.0320911 -1.6584356 8.012124 2.4941428 -10.758581 3.4279406 2.1702077 2.979943 15.703293 0.8404932 -0.08035621 -6.7081947 -1.6798948 -2.6395414 4.6221476 -1.2528992 -0.7119353 2.0347571 2.3973184 -9.398288 3.5704043 2.8237786 -1.6826563 3.582773 -3.2972164 -3.951667 8.915734 4.526204 -3.112163 11.366852 2.1139886 5.285471 10.915508 5.457031 -6.5119247 6.3138537 -4.430879 -1.5357822 6.21875 -9.343395 -11.03699 -5.927383 -8.651546 -0.9266746 4.7871614 -0.24548458 5.144425 -0.5710643 3.4826837 18.651588 1.7458663 -2.9011772 -2.9179769 4.4176846 -2.708686 4.8300014 0.7987265 -2.8370419 3.5521758 -4.2547207 -3.3508244 4.614675 -1.634608 -0.9671917 9.714673 1.1289107 -10.482887 2.6019459 3.4075708 12.669501 12.98473 0.518458 -12.023965 -0.1259229 5.1558166 -7.993616 2.6561372 -6.858852 -3.1159062 0.14095864 -4.79422 2.3743823 -7.724892 -5.8216395 2.1165564 2.203525 3.0824819 2.801483 5.238868 -1.8437704 4.42726 11.751834 18.541012 -7.9559827 1.4433492 7.7762513 0.6508082 -2.4181793 -14.549795 -6.7250414 -11.900293 8.139455 7.103597 -3.1580515 0.7764958 -6.782614 5.214672 3.0630734 8.890159 2.3698637 12.373499 -4.723546 3.0692992 -10.326643 0.9044337 9.748517 6.102564 5.5895066	(R)-bicalutamide is a N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide that is the (R)-enantiomer of bicalutamide. It has a role as an androgen antagonist and an antineoplastic agent. It is an enantiomer of a (S)-bicalutamide.
8289	-1.659347 9.515626 0.42348295 -3.7783682 3.2618682 -8.979526 -8.039738 3.9824898 -6.2368126 2.024447 6.959859 -3.7753434 2.0055702 7.239797 4.9747386 -3.0610704 0.8299438 0.37656063 -10.691346 6.8422017 -6.7539635 -0.17815301 -0.39451835 -7.094684 -1.8361654 -2.1050875 -2.7017822 7.319047 -2.2251525 -5.5285554 -3.122764 -0.28449765 2.6348867 1.3680356 -1.293623 4.4050717 3.9926863 3.6282556 -0.21366931 -0.66626203 -4.9093547 5.055317 1.746436 -4.816727 -4.4171944 -4.2797174 9.036667 -4.751088 -1.8383282 0.7755168 11.371512 -0.17553829 2.8855953 1.3303349 -2.53866 -3.2049704 -3.4713397 -7.002181 -9.048475 0.5656242 -0.9125318 1.1431131 -0.3556142 2.8048635 0.07081394 4.468539 -3.9031947 -2.4369555 -1.2169302 3.563584 -1.6292089 4.896188 -3.3993664 4.491679 -2.055664 -0.54500514 -5.539726 6.556507 2.9432535 7.3388186 3.8593502 -3.4637098 1.6923679 -2.0598204 -5.825295 -3.303591 3.750196 -3.7487347 8.998446 -0.56210786 -1.0029588 -9.675341 1.2251416 2.3637652 1.1210728 0.59032696 0.49907792 -1.8770696 -6.6020775 -0.062028974 -3.8345037 -0.31511462 -4.5380087 -2.5487342 1.6218971 1.6619713 2.3035066 -8.959615 2.259051 3.0610108 -2.1741092 -8.207898 -6.008627 -1.9933354 6.2719 -3.2611814 4.1741476 0.96759033 0.52194476 2.8578265 1.0411828 -0.95072037 -7.968232 -2.0065398 10.918828 -9.9572 5.3615103 6.16142 2.3508267 0.29132208 6.25825 0.22247007 -7.311138 1.9675853 5.4318724 5.46353 -3.4042494 -7.9876223 -2.188727 4.39394 -1.7586926 2.0657146 -0.75317687 4.2386365 14.583603 -6.866319 0.69808155 1.54103 -5.2065516 3.335465 14.096405 -7.070123 -14.349205 1.343472 -1.2994934 2.5381453 2.8222594 -0.33255452 2.5645103 -9.571713 -1.3119832 -0.8613868 -6.245574 -2.0450213 6.033849 -2.8269825 13.136182 4.8372574 -5.040644 -4.470735 0.604997 -2.1491833 7.5912848 -1.2607791 6.1282234 -6.851449 6.697977 -2.4194207 -8.280405 -1.0905027 9.106907 1.8611032 -6.7550187 -1.8047379 4.8895607 2.166729 -8.8471365 2.702768 -4.0720162 -0.95135206 8.143758 -3.043046 -0.22952358 -5.124798 -7.1382084 -3.9596977 4.2607183 0.08619749 -2.8582625 -0.6233959 -0.7081089 -11.833144 2.9043527 3.6400962 3.037461 1.3978451 0.5153595 -1.4783849 8.386331 5.574796 -3.0563068 7.755457 0.95043373 3.1521983 4.77313 1.5837855 -5.463136 4.997911 1.9784139 -4.2377124 2.897116 -11.08155 -6.315462 -4.710052 -8.503344 0.1226104 8.211922 -2.6248472 1.7867527 -3.9382153 2.991915 12.209059 3.0909278 -2.4321918 -4.2868342 -1.053173 -4.359715 -1.0643526 0.6997173 -0.7486963 0.14272165 -4.6269627 -1.7142538 -0.6490164 -1.576196 -4.29906 2.848795 -2.1321664 -5.3869233 3.9216652 -1.3848586 6.9555535 6.6746044 -4.131187 -5.088709 1.1078244 2.692336 -6.473492 0.8838694 -5.561796 -2.665109 -1.7940944 -7.795772 2.0570061 -5.246217 -3.5514696 -4.951009 1.8566903 -0.3353908 5.2842264 3.5585113 -2.4618022 3.7428093 7.880198 13.9852295 -4.8149424 4.3965564 4.2060604 0.890364 -1.3375745 -5.7041087 -13.237502 -10.128749 8.147362 3.7237325 -1.8881956 8.600951 -3.15236 3.7602177 -1.6466681 2.1049461 3.6330616 7.017709 -2.8784995 4.612866 -2.666517 -0.36487097 1.4642085 0.3594662 5.202263	Triphenyl phosphate is an aryl phosphate resulting from the formal condensation of phosphoric acid with 3 mol eq. of phenol. It has a role as a flame retardant and a plasticiser. It derives from a phenol.
440201	1.1223198 12.88394 0.083680704 -2.9832766 4.7044415 -18.152617 -6.660315 8.525066 7.5340695 5.532956 7.665926 -12.251052 -2.6631198 12.396831 7.259799 -1.4646335 5.563533 -1.2228096 -23.413036 8.608525 -8.887911 -9.089749 -10.761257 -6.4713163 -6.6447134 -0.61432195 -2.452735 9.926303 -0.7447719 -9.047925 1.8070792 1.1826851 4.585039 5.616434 11.468507 1.7258978 1.764257 8.294758 4.098794 -3.773359 -8.09463 3.6237378 -2.4937742 -5.376893 -7.0704856 -1.27552 5.5780444 0.15533039 0.825006 8.678618 11.099026 -2.405856 5.946059 6.3727384 6.8023725 -2.3339534 -4.438558 -3.938916 -6.63122 -5.3823004 -0.19548437 -4.9744153 3.3420713 4.4735 -5.930622 0.31503114 1.6424934 2.7526798 0.49992692 4.4152846 1.2658596 1.5758107 -9.090968 3.2560966 -1.9216706 -0.5447658 -12.279069 10.848974 5.839019 7.444018 -1.7602074 -7.034556 0.6815805 4.575868 -1.3703228 -0.79940945 7.3219833 1.2079415 9.431018 -7.812622 -2.5780709 -6.2149343 2.3157868 0.23481819 -2.3283656 -0.4265884 6.7043943 -1.2538698 -2.9007726 -2.220469 2.7560816 -1.2060394 -11.796224 -1.0203125 6.6126494 -0.8710228 3.4554787 -3.143138 3.324242 6.64419 -7.355837 -1.3769013 -3.5715668 -2.787277 13.664009 -4.1192575 0.83454996 1.1002067 10.548283 8.175394 9.881761 -1.8021761 -17.690918 -1.7322304 10.626685 -11.73897 18.253632 7.753014 -3.7925828 8.6282015 4.03314 3.2234876 -12.938345 10.810773 19.625475 4.771386 2.9043536 -4.452825 12.500263 13.259355 0.1384928 -3.210449 2.306769 7.909782 17.474121 -9.1022835 -4.8294654 13.990865 -14.970488 2.1820471 13.865697 -1.1582106 -19.88048 1.5837003 -4.113152 4.3762097 14.085298 8.746194 10.215026 -8.646234 -6.2911735 -1.0285767 -12.608057 -4.2266774 5.5396624 -9.60513 25.573154 7.0595427 -6.0095754 -4.177244 3.18804 0.9440299 12.421913 -5.6189485 3.3018937 -2.1233866 8.150866 0.9416809 1.3257594 3.3977823 0.34248802 -1.9601173 -5.4688625 -5.4415717 9.923427 -2.988231 -3.478373 -2.1568067 -1.3442763 -3.526586 13.347998 1.0584834 0.77593094 -1.4529341 -7.035966 2.4561102 0.14171371 -5.030997 -2.241718 -2.2154236 -0.12179596 -8.595675 6.791252 10.18245 3.4089653 2.114763 1.8311263 -5.543758 9.1098995 8.610763 1.4085432 5.79148 -0.793799 6.2648892 0.69935477 8.095726 0.23639522 6.4691434 3.69433 -5.136298 -0.017243885 -15.337595 -6.6109276 2.5572414 -8.8792 -7.190484 0.054515794 -4.185909 4.494743 -5.9910207 1.7061241 9.432208 -0.41442332 -0.23605949 -3.7474787 2.3310633 6.8727794 -0.89610636 -2.3634195 -4.171028 0.8766041 -7.0556426 -5.6877923 -0.17911203 5.727668 -2.2633302 1.73223 -4.4908752 -1.9308685 -1.3613086 5.701019 7.2073092 3.897115 -0.3551739 -0.615525 7.143256 -1.0446483 -15.366774 -3.09139 -3.929926 -4.583577 -5.115696 -2.4775884 3.557889 -1.7435133 -3.3091419 1.3049295 3.438349 1.2478595 2.4216177 3.1889136 3.5121536 5.562031 2.788392 16.15452 0.8937154 4.2721095 -3.9414563 -0.16332509 2.7827556 -0.74618715 -8.442756 -3.518637 2.098886 5.5477757 -10.498387 1.608888 -6.689818 5.0044346 -4.1286254 4.9617987 -1.4129397 10.199211 -4.512636 2.463866 -8.579495 -0.44538683 0.62142545 1.3943018 4.247012	2,3-dihydroxybenzoyl 5'-adenylate is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It has a role as an Escherichia coli metabolite. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 2,3-dihydroxybenzoyl 5'-adenylate(1-).
204	-2.494294 2.5820813 -3.431924 0.8329918 -1.0594167 -2.1365266 -0.08770539 0.52099967 0.0017153919 0.22637899 -0.7001464 -2.6121855 0.69618 -0.92202294 -1.6538484 -1.1158898 0.69375783 0.6547453 -4.1456137 1.3159181 -2.0863059 -2.6688583 -0.477037 -1.9885764 -1.1464099 0.62432367 0.2713424 0.90858054 -1.3559444 -2.8220356 -1.4570625 -1.7501495 2.2265458 4.470446 2.2017293 1.667111 -2.1853638 -0.2689018 0.36731103 1.4119989 0.41330925 1.0645988 -1.4884233 -1.1965659 -3.4756424 -1.3120743 -0.2423182 2.640741 -0.9437627 1.2018387 1.9347347 -0.40948945 1.092411 2.4669995 0.25580883 -0.52717394 0.33140504 -1.0855452 -0.883312 -1.0812306 0.19400181 1.4818627 1.1792055 0.46587756 -3.1516016 1.6250982 2.7313538 3.9590871 -0.7248836 -0.2910468 0.7609015 2.934569 -3.7744923 -2.4767976 -0.0630258 -2.6045601 -3.3089337 1.9723116 2.6996279 4.8265967 -0.97403795 -3.6853619 -0.77274317 4.395079 0.9325125 -0.6154709 0.36358833 0.83153874 2.5200908 -1.4796188 -1.5982966 0.11919102 -0.57879704 2.8167331 -2.9403908 1.8851116 1.2034588 -1.1639981 -1.7127739 -1.0030982 0.29926014 -1.0478008 -3.603475 -0.83358306 4.288288 -1.7821066 1.1702836 -1.5472571 -1.2278825 4.1425724 -1.9642435 -2.2556357 -2.862361 0.3977369 2.9542267 -0.3487317 2.4088824 -0.20181713 1.4704846 2.6101487 0.95791334 -1.7146267 -4.5746894 -1.9171647 3.044281 -3.5198414 6.08096 1.5167689 1.0516914 3.5636463 3.8123717 -2.0109932 -3.0354865 3.1376374 5.0393963 -0.1524398 1.2459829 -0.38834095 3.7004447 3.530025 0.5913353 -2.4327805 -0.18125391 3.1175194 4.578426 -0.12796392 -1.89029 4.199027 -2.1813245 -1.2433083 1.4837388 0.7348104 -5.743223 -0.09767029 0.19436333 -1.7713228 5.4709625 0.6806723 1.5828527 -3.4855165 -2.3573308 0.30037284 -4.829347 -0.01691071 2.0897334 -3.1362474 5.503724 2.980945 -3.566347 -2.7639244 -2.1012316 1.426581 3.2329686 -1.2434181 0.8410096 -2.2299986 2.2671165 3.4377382 -0.18390901 0.6557771 -0.19582322 -1.3694408 -1.8612546 -1.4616603 1.7902455 -2.1824844 -1.7140828 2.0245829 3.12425 -0.47344762 4.8452406 2.859064 1.6055036 -0.7214114 -2.2563622 1.3805916 3.145172 0.3383481 0.083259374 -0.3035233 -2.230932 -4.039584 1.7379954 4.019602 -0.1550728 0.63122046 1.6556542 -1.3670833 1.1632746 1.1822222 2.059937 2.2514637 1.8881027 -0.16277252 3.8300762 0.979715 -1.0255581 0.13587093 -0.7579288 0.7190694 2.1372914 -3.6076214 -2.0139341 -0.10683422 -4.7524624 -1.7635149 0.08738212 -2.3245823 -1.7627282 -0.19684051 -0.91999495 2.201076 -0.28377014 -0.34123936 -0.085774526 0.44681928 2.3373783 -0.50811905 1.3978212 -1.1312876 1.838609 -1.953097 -1.9346219 0.00736475 -0.8111593 -2.994717 1.8594675 -0.015489437 -0.29650503 0.1562028 4.928864 0.7001571 -1.8624101 2.1838684 -1.4993445 3.0821848 2.6516192 -3.088094 0.4666901 -1.732793 -0.16448231 -3.042508 -3.5042558 0.32052812 -1.3407959 -0.42381865 0.8361087 2.4690967 2.570826 0.014684573 -0.1590147 -0.4915849 0.4864679 2.3117735 1.1002542 -1.1210409 1.1818229 0.7339275 -0.09107363 -2.1559005 -3.505907 -2.3622415 -0.8431002 1.2732553 3.4044185 -2.4339874 -1.3156478 1.7498741 2.40494 -1.1360724 1.4434133 -3.1199594 3.4878774 -1.1523125 1.3277005 -2.4088826 2.405454 -0.77957594 0.36565536 1.6573316	Allantoin is an imidazolidine-2,4-dione that is 5-aminohydantoin in which a carbamoyl group is attached to the exocyclic nitrogen. It has a role as a vulnerary, a human metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a member of ureas and an imidazolidine-2,4-dione. It derives from a hydantoin. It is a tautomer of a 1-(5-hydroxy-2-oxo-2,3-dihydroimidazol-4-yl)urea.
44140635	1.4431716 8.234104 -2.6556134 -7.968268 -9.686239 -14.132904 -9.53853 -0.15162683 -8.155747 10.270922 13.789979 -12.079506 5.275213 8.314528 5.170639 -5.288958 3.5620933 -2.9132051 -20.125656 5.783651 -7.722061 -13.077131 -5.5260763 -10.7055 -11.103396 2.2860098 7.270606 21.851263 -3.5685713 -11.748849 0.70509225 -6.930394 -4.629564 8.608425 17.98079 7.8011656 -0.32442003 5.058474 -1.2013248 4.468604 2.6044269 1.0060008 -0.5139265 -6.5743957 -6.2076526 -2.7626433 0.08176614 -0.4991477 -0.6080366 8.005319 14.155144 1.271217 5.394067 5.3514786 4.5320897 -0.037574463 -0.3620941 2.1658518 0.2265574 -7.367457 3.1500607 -9.368671 2.5190945 14.4718075 -5.5949244 3.8151784 9.815701 6.7008233 5.1583176 -7.089058 4.92118 8.528488 -16.087925 -1.6090435 -4.2358217 -3.0108035 -13.0762825 10.569092 5.4621058 9.211948 -8.716775 0.5706087 0.6411976 12.390759 6.453547 -9.995795 -2.2334495 -5.1621776 15.821386 -3.671663 -1.4253714 -1.2693045 5.239523 3.2568347 -3.6289537 5.7164545 0.33715382 1.8770871 -5.0950603 -1.3818297 6.7886987 -5.913936 -7.7975206 -5.6869025 0.60313165 1.9574139 -5.5717306 -0.12757654 0.19399153 4.6785216 -5.6340475 -5.6705546 -16.45201 -5.3656893 2.915491 -3.5319145 -4.372246 11.123935 6.432151 11.659276 8.19642 0.6819816 3.6492205 1.566968 7.1389184 -17.703934 17.27326 14.084103 -7.3109727 6.294859 11.491814 -0.52800894 -13.9571295 7.353054 9.449984 -3.1395042 -2.3436253 1.5033371 17.482275 6.509305 -2.41882 -1.3371918 -3.3361363 8.911364 10.508945 -22.23606 -4.0467944 5.365485 -6.773318 -3.613623 -6.032976 -4.663975 -17.456455 9.392055 5.890336 -5.781537 2.9546955 9.575652 12.068169 -8.135435 -11.776811 7.1252685 2.5891576 -11.02008 5.140598 0.3454147 9.849864 12.529695 -9.646621 -0.40778142 -2.722192 18.46876 0.0970971 6.280096 -6.8739505 -3.5860405 12.084802 10.563666 -6.969673 -10.210355 2.7662132 -0.12790143 -13.211401 -0.8299264 5.598897 0.91650516 -12.310918 3.8466852 3.832625 6.391898 6.234396 11.559991 4.797369 -5.2551723 6.295636 2.091474 13.437482 0.4653505 5.3597817 4.934766 0.9165263 1.1778054 1.9870844 7.8254743 -0.079950824 -3.2248387 4.8692074 -7.178846 8.233236 -2.5936713 1.5700995 0.6848616 5.3455095 -5.963634 3.4585876 1.4569198 -0.8215101 -2.4960558 3.970727 -2.849639 -0.25626156 4.0352774 -6.9698486 3.9002357 -13.175125 5.5424805 -5.507689 5.2647076 -4.50396 9.636126 5.261381 8.088076 -0.9603911 -7.006478 6.1859074 -4.9688773 2.0828564 -6.2934837 -9.705179 -11.717691 -6.1432233 3.567775 1.4959178 -4.2440567 2.2643468 2.5056176 -5.9944983 -2.203318 -9.855845 -0.021509662 7.7498975 3.8930898 -1.1980914 7.137292 1.3511692 -3.4684331 8.265937 -0.9111082 -3.3089967 0.08915904 -0.4279707 -6.8099413 -6.9424458 -3.0482142 -3.086494 8.210147 10.145825 0.4015159 6.489156 -3.4359274 -2.1274436 -7.179433 -1.9751103 2.5266843 3.3563251 4.0486455 1.2728155 4.899649 3.7705784 -2.4021184 -15.516738 10.899773 -2.1861315 8.240134 8.11544 1.9513975 -5.736608 2.3112187 7.553064 7.593363 6.6059318 2.3760588 6.964703 -7.5846214 -5.237961 -12.17306 0.11641869 0.31378734 1.4505047 5.7983084	Leptomycin A is a leptomycin having all-trans double bonds and a seventh methyl substituent at position 17. It has a role as an antifungal agent and a bacterial metabolite. It is a leptomycin and a hydroxy polyunsaturated fatty acid. It derives from a tetracosanoic acid.
5282911	1.6613431 3.2401977 0.31520337 -6.0401487 1.4908806 -4.3062387 -1.4907516 5.371118 -4.7683725 2.6896691 3.4192872 -8.656832 0.11860961 -2.6215787 -1.8036375 -3.8773577 -1.416747 3.3354006 -7.2846713 0.1398183 -5.210021 -3.9909465 -0.051337585 -11.308958 -1.875465 6.1473436 1.051183 6.3963284 -5.1704493 -5.096038 0.29426163 -3.923328 -0.5024911 6.053008 4.9474254 5.6272635 -4.0110087 11.33388 -2.2609968 6.914948 -2.7692273 -6.4661713 -0.39939505 -1.6732595 -9.113761 0.26512054 -2.501397 3.030776 -0.42622465 6.2717557 5.051812 3.2800279 4.3619556 5.23184 3.7531178 -5.3499084 2.217148 -0.99236155 0.8999788 -2.8720608 -1.2910185 -10.108525 2.5536194 10.741189 4.6404657 0.52812654 -0.12941381 -1.6086938 2.3539085 -1.1471268 0.46714222 -0.64704204 -4.11164 5.0392604 -2.1511452 0.07310285 -0.60688937 4.7185707 1.3286215 1.439734 -6.070434 -2.1913638 0.84344286 5.738922 2.1251917 -1.641623 3.0783713 3.2071126 9.987267 -4.104019 1.7096728 5.4570756 4.063596 -0.78761053 1.2152926 -0.20042902 0.3250593 -0.79416066 3.576149 5.670423 4.308643 3.8537223 -4.9226437 -1.8779709 -6.5108585 4.6809444 -0.2218419 2.440147 2.1488302 7.6589756 -4.0867195 4.0521073 -7.0006948 -1.578383 0.7463244 -1.5163435 -0.6061917 4.072777 4.6921835 7.98798 8.656849 3.9203043 -6.3349385 -0.80326366 1.9345034 -10.0970545 5.596163 8.898166 -0.38175905 3.8905022 9.812659 -5.104484 -3.952426 3.1987054 5.5630107 -2.6416876 3.0511017 2.8530679 12.493605 -1.3266244 -6.2167106 0.7563691 0.25712708 5.101426 9.161762 -12.794934 -4.3724394 8.014398 -6.3165307 2.2083228 2.3186681 -0.7849102 -6.7641983 3.0876434 -3.8753684 2.6595984 6.0761347 8.862122 11.759582 -0.18420154 -8.760035 1.846797 -4.4490986 -6.3695326 5.842368 0.16960198 6.228506 6.973042 -4.12024 5.7756352 3.0370038 7.625482 -0.7131938 0.7779484 -2.3302035 -0.68355155 11.731069 5.2321124 -10.420174 -11.802839 1.8567592 0.3611526 -5.0128965 1.9005203 6.8609233 4.3970203 -2.660418 0.7717244 4.8171253 7.986691 2.7118373 10.717886 -2.9470701 -0.7135215 -0.9690371 1.5353982 1.4402169 5.831483 4.193067 0.7834363 -5.8767595 -0.55615747 2.739745 3.7767367 1.23391 -6.8809295 0.89028126 0.16804785 0.90918815 1.4912833 -2.4604836 0.04344082 3.8105633 -7.7427974 0.9740366 -1.2659377 -6.824068 -2.1182885 7.461616 -3.7332556 -3.106523 5.120135 -4.233296 4.7199364 -15.672685 1.510781 -4.333478 1.9438953 -5.89361 6.3198733 -0.028126009 1.586148 -4.9410067 -4.413805 1.3981452 0.2105729 9.452678 0.47610244 -3.9719799 0.49926293 -0.89715326 -2.389258 2.4212475 -1.6922709 3.979891 1.7797577 1.6864086 -2.3709872 -4.261841 5.14668 5.95924 -0.47324008 -1.64778 2.7785146 0.359008 -2.6105137 6.134438 -5.7517996 -5.65201 -3.2811577 1.5212517 -5.344182 -0.55100423 -3.3211508 4.2928076 0.81383276 1.355259 -6.119435 6.5931606 -3.1682065 -3.8330262 -3.2045379 1.3505087 2.419735 1.707449 8.414653 -3.7655463 -3.4091523 4.898565 -3.6901855 -5.510998 -0.51239896 -1.0875707 -2.1272175 7.3991423 2.3324194 0.797213 -0.41459 5.7270546 3.895856 7.279338 1.6408788 5.790386 -1.1979878 1.6065234 -8.227182 4.5312815 -0.38072565 4.4160485 5.228736	13-hydroxyoctadecanoic acid is a hydroxyoctadecanoic acid in which the hydroxy substituent is located at position 13. It is a conjugate acid of a 13-hydroxyoctadecanoate.
11954078	0.2836241 8.127989 0.5217414 -1.8855634 -2.717256 -9.350636 -0.5008294 3.273335 0.036224768 1.8029509 4.9404516 -5.3832994 -0.5421323 1.5689187 -0.5347759 -0.5795677 0.16517046 -0.488511 -10.775954 5.5236754 -5.9352427 -6.961564 -3.9530005 -4.317519 -5.132377 1.753479 1.4282265 3.8288894 -2.715385 -4.706551 -0.6650291 -2.1209805 0.10489071 4.717889 4.7983184 4.952754 -0.38498217 4.672632 -1.7527225 3.069867 -4.136692 1.4793996 -2.467661 -2.728143 -5.4495955 1.8228419 1.7258241 1.2423984 -2.652254 3.2838113 6.360701 1.4035356 1.650999 3.339798 5.510168 0.07260661 1.0767839 1.8905828 -1.9742891 -3.4886503 0.31153804 -5.496094 4.838444 6.9126153 -2.8286548 1.6540161 3.7507112 0.28901643 1.4087931 1.8414919 2.030682 5.443947 -5.5855203 1.3547857 -1.8211293 -0.2969228 -5.1146502 1.8850424 0.82976437 3.812327 -3.232194 -3.9150712 -0.4607712 1.829772 1.0070884 -4.3425226 3.1443403 3.7080054 6.0292535 -0.28218284 -1.3649818 -2.7143085 0.8784013 1.9777123 -0.6428317 3.9372616 3.7918823 -1.3433412 -1.1136842 0.059284247 5.098431 1.4656826 -5.2065034 -4.8296905 -0.57453525 -3.7675216 -3.2811675 2.8192122 0.60196906 2.8018415 -2.3987396 -4.55104 -3.4479246 0.27410325 3.2407074 -0.87930506 -2.3099153 1.8126361 2.815633 2.9457312 2.626057 1.875724 -8.148145 -0.5950296 1.3173388 -3.1084373 6.5979004 7.799739 -2.666594 2.58403 3.836645 2.9209561 -5.935815 3.9640324 8.1387205 -1.4148345 1.209393 -0.14436316 10.246876 1.1358486 -1.4067945 -0.6060162 -1.0202717 4.40845 8.742899 -8.738001 -1.5668132 5.436416 -2.628886 1.8903939 2.7332985 0.29778057 -8.09593 0.8484152 1.2467201 3.1809416 7.169107 5.61508 6.062526 -2.3634882 -5.565974 1.0833446 -3.2440825 -2.8887646 1.4342352 -2.9070446 9.903582 0.92176366 -3.5572875 0.8042 0.8999325 5.974779 3.8598235 -1.9648293 -2.719518 -0.17045397 10.258684 6.2500563 -1.277409 -4.939719 -0.7767521 -2.1120985 -6.317449 2.093481 3.7463067 1.2465022 0.35664108 -0.6475022 3.0860972 1.2989308 3.684296 5.987227 3.2400305 -3.2162685 0.09637915 2.9957423 4.346545 1.2336278 -2.3454077 -2.1237202 -4.290056 0.59797406 4.368121 3.440699 2.7185707 0.05921997 0.3707245 1.0550328 3.8827085 3.6721802 4.290732 -1.021425 -0.77385616 0.6289835 1.0268681 2.2708912 -3.9562023 1.4674985 7.0369306 -1.114858 -2.759418 0.898213 -1.2132534 4.315409 -6.2708926 -1.8835448 -3.1798468 3.789204 -3.6353679 2.6739268 1.5559455 3.9515576 -3.4386787 0.54239655 1.3196876 -2.8645968 3.1044207 -1.448781 -4.1671457 -2.9339619 0.14626205 0.6190953 0.429471 -1.665766 6.13823 -1.6176558 -3.5879614 -1.603248 -1.1020571 0.7549904 4.6470675 1.9152685 -0.74752045 3.2805548 -0.66219926 -0.20948054 1.745101 -4.3192434 -0.3765899 2.4047909 0.98351884 -3.847848 0.06718271 -1.2606486 1.1781332 0.07108962 4.2271276 -1.1573832 3.3668437 -5.255909 1.3617984 1.2741121 -0.34419605 -1.765527 7.135942 6.1375494 -2.0184517 -6.0802064 -0.31453338 0.5386647 0.108130544 -0.68130434 -0.9485332 0.7417497 5.647411 -3.0714893 -0.10505768 0.66859853 3.7429233 0.43094093 5.0677633 -3.9244094 5.2406487 -6.124962 -1.1394744 -5.0003843 -3.5804398 0.92642444 5.3072796 3.5438116	3-dehydro-L-gulonic acid 6-phosphate is a ketoaldonic acid derivative that is the 6-(dihydrogen phosphate) derivative of 3-dehydro-L-gulonic acid. It has a role as an Escherichia coli metabolite. It derives from a 3-dehydro-L-gulonic acid. It is a conjugate acid of a 3-dehydro-L-gulonate 6-phosphate.
6857704	-3.7392025 11.397281 3.439935 0.09422587 -0.33442244 -29.570547 1.4860063 -0.43254405 18.302439 6.5146346 -2.8357348 -7.7693086 -14.462148 13.949286 9.076953 -3.2680676 8.880339 -11.814551 -35.7231 17.861897 -9.267138 -22.874058 -15.081752 -7.2502985 -13.489086 3.8991065 2.6459029 8.945651 2.466185 -8.497438 3.407638 -2.712404 4.4663 12.9580965 25.399885 0.020463437 -6.082588 14.520737 1.7827653 0.9690141 -17.27842 6.1270185 -2.0842142 0.6187798 -2.575434 -1.160197 -1.1595083 7.7020826 -2.036748 30.099276 11.641112 -4.488818 15.179729 0.98502266 21.853123 1.9070883 -7.497672 12.701957 -5.392549 -1.6873953 6.2429276 -12.278344 -1.0346879 9.455365 -9.101319 -0.42260957 5.8707676 8.970973 -2.0785017 -11.207941 1.8792864 5.9920893 -13.493759 6.1402106 0.7047851 -10.885391 -23.930239 17.634455 0.54502004 5.8721 -11.867162 -9.871997 -5.3280244 4.268092 7.8685894 -3.7360134 11.708601 3.0185142 11.433928 -5.7118254 -1.2442298 -0.97226566 -1.417579 3.6227655 -2.0927584 -7.6475964 11.236627 4.474867 -0.65009516 -5.986514 12.92268 -3.5371819 -20.195992 -0.23464078 15.468759 6.4002233 -0.90156364 1.9600722 1.0815161 3.7805371 -9.73234 9.749788 6.3981037 -3.614473 21.135288 -14.001824 -5.260974 7.209304 15.937857 11.87165 14.673752 4.0167117 -16.988285 -6.874437 8.830188 -28.112831 23.333778 11.151146 -19.43717 10.609024 1.0608304 6.4229374 -17.492228 22.263582 32.539787 8.268768 7.719763 -5.540002 20.664774 21.042528 -12.542826 -0.20943958 4.786162 4.858808 31.63034 -10.137829 -11.583357 20.906788 -18.285852 3.6198635 13.998479 4.3424554 -14.444341 5.3681498 -0.19067883 8.219831 28.02265 12.728397 25.967163 -6.8564844 -25.557981 2.4881287 -10.494481 0.426571 8.602252 -4.0263214 41.122944 10.23392 -16.41426 -2.054959 11.970455 16.078644 12.123212 -2.669639 -4.2031765 2.1845586 16.059189 17.095764 -3.430931 -0.77661824 -14.528776 2.7203858 -15.952902 -1.210352 1.6448581 -6.920333 3.0187948 -10.942063 5.230736 -1.385578 8.755128 7.5204153 3.479215 11.026773 0.86315525 9.584626 3.4018452 0.686672 3.1671896 3.2821062 1.6187747 -2.947037 7.6634526 20.175428 7.34533 -0.85590774 -2.9746618 -0.07288632 1.1689554 12.783461 3.2415304 -2.5054166 -11.394689 -6.5896764 -7.1002584 10.952714 -3.128318 0.2899586 6.798998 -11.57528 -4.3575253 -4.1313014 -1.308967 14.3724785 -6.402983 -15.552427 -14.063625 4.545007 7.7189612 4.8753724 2.598881 5.6988397 6.0238886 2.4014635 -4.1158843 0.73092824 16.122948 -0.9866652 -19.40954 -9.526638 -7.336475 -4.427105 -3.5083067 -0.8483764 12.645564 2.4051995 2.6548777 -9.469306 -4.3897247 -5.9264684 5.807857 5.5492015 -10.71335 9.669172 10.09376 12.234164 1.3880126 -22.216085 -8.225139 7.0910873 -12.526762 -8.093905 2.8566115 -1.8524737 0.27920014 -6.211928 10.680519 6.049758 12.704012 -1.119294 2.3410273 0.56137204 0.3393748 2.680446 21.54846 18.728033 -1.1395483 -8.285992 9.47377 8.748876 -0.5863374 -4.733792 3.654454 1.8067815 14.701251 -13.793807 -9.574893 -6.7295475 17.20449 5.964845 4.3539925 -8.926387 25.52305 -2.0360599 4.8074074 -21.465748 -1.0506167 -8.035083 11.301565 6.576141	Beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp is a tetrasaccharide consisting of beta-D-Delta(4)-glucopyranuronic acid, beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and beta-D-glucopyranosyl residues, joined in sequence by (1->4), (1->4) and (1->3)-glycosidic bonds, respectively. It is a conjugate acid of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-).
71728431	-3.8031356 4.946756 -0.6537789 0.77548295 2.2484484 -12.430787 -4.0194235 0.66366374 4.03788 0.34042916 0.8751584 -5.492786 -3.751509 8.2550125 4.7516685 0.38572466 4.8729544 -2.1661727 -18.130554 8.127406 -5.6925516 -6.8756504 -3.1128955 -5.7052135 -3.6549516 0.8608134 -2.3573284 7.064379 0.22042769 -2.5636156 -0.42086166 -1.2749805 6.08671 5.373838 8.437755 1.9108388 -2.5394888 5.0527816 0.9337105 -0.88752806 -4.873748 -0.21966018 -2.2176383 -3.1782246 -0.69114524 -2.0074584 3.8746717 0.14488089 0.10404792 10.076987 4.8331175 -1.6452514 6.7624636 3.296863 4.8663883 0.116652995 -5.246713 -0.09875105 -5.0014496 -2.5026917 -1.290464 -0.9961176 -0.14763339 2.2027247 -3.147909 0.6042387 0.31242716 2.8165188 -2.1372235 -0.40103722 1.3833002 4.812053 -3.836296 0.86567837 -0.97521955 -3.6560547 -7.609617 7.4483085 5.9535804 5.9875255 -1.5056316 -4.3319697 -2.1950693 1.6740704 0.58008724 -2.1409307 4.544159 0.19776501 7.178169 -3.5002077 -0.5041612 -2.7187033 -1.1923405 0.9000102 -0.6413096 -0.09397963 1.569588 1.3229342 -3.428412 -0.72754323 4.308724 -2.1059337 -9.74319 -1.7068611 7.5251956 1.8716564 2.078513 -1.4788597 1.1471893 3.0846267 -3.5969746 -0.8645749 -0.11695665 -2.1056414 11.488175 -6.8876653 1.1587235 2.0349562 6.4742785 6.6898417 5.7890806 -1.0385944 -10.470241 -1.8525205 5.993574 -11.141383 9.522973 4.6576757 -6.394528 5.4793777 3.4063637 -0.9592558 -10.176661 8.280172 14.882805 4.9713674 2.809719 -5.781005 7.50348 10.33909 -5.3516307 -1.3653922 1.859732 4.430483 14.688664 -5.1607676 -4.5858636 8.991726 -9.456776 2.2847733 7.9005313 0.3198386 -11.98209 1.0019025 -1.243011 3.2580643 12.007109 2.421247 5.6124043 -5.3162365 -5.909232 0.71481407 -5.8865714 -2.5789666 5.69936 -4.8212385 15.975148 4.671119 -3.8326514 -1.8440161 0.9832027 3.9208605 8.046624 -5.863278 2.6714535 -1.8294395 5.2185144 2.9149761 -2.8695736 -0.53521836 -0.18676895 0.61908084 -5.4858656 -3.396722 5.4888697 -3.4461858 -2.6348171 -1.7533745 1.3158497 -0.7822227 8.169712 1.0464019 0.7417095 2.8271425 -5.7139974 4.0593157 2.5044498 -2.8490496 -0.4502053 -1.1141086 2.654579 -8.138627 6.483552 4.7534485 3.0923755 -0.101192534 -3.09163 -0.83463264 2.2596812 4.7924604 -3.6698427 5.30319 -2.4276688 -1.1488519 3.0373456 3.3692222 -1.5063237 1.559918 0.018358532 -4.1933885 1.4467189 -7.203308 -1.8936557 3.231729 -5.117615 -5.4211454 -1.5461364 -5.4017677 5.4369917 -1.5421013 1.6582447 4.703889 3.5169003 1.7247238 -2.5215695 -0.37366706 4.925169 0.3102702 -4.74055 -0.36647063 -0.18832716 -7.0827484 -2.1054337 0.9132188 3.1359234 -0.60743135 2.9934344 -1.6293337 -2.375903 1.802728 1.9405589 4.4438195 -0.15200122 2.3865192 -0.87505764 3.7639568 2.2269409 -12.40824 0.7363583 -1.4025967 -3.9066873 -2.719008 -1.4876697 0.50887674 -4.2047668 -2.7994907 2.8194773 3.096042 4.18994 1.31203 3.1915867 -1.965325 0.45936927 7.606731 12.909737 2.7883523 3.5845566 0.30342954 1.2367883 0.28883162 -3.6413517 -8.1396475 -4.884724 2.4381957 4.9248505 -7.597377 -0.6380042 -2.367166 7.5292053 -0.51804 2.148572 -1.0204781 11.379027 -4.0555778 4.625371 -5.9341984 0.94747674 0.43687546 4.406596 2.6755831	5-bromo-4-chloro-3-indolyl beta-D-glucosaminide is an indolyl carbohydrate that is the beta-D-glucosaminide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an indolyl carbohydrate, a D-glucosaminide, a monosaccharide derivative, a bromoindole and a chloroindole. It derives from an indoxyl.
86583345	-13.117394 6.7505255 -18.924929 3.0038712 -17.527071 -16.560623 -8.864254 -2.7039256 -2.2464354 6.1743307 5.5731983 -32.029854 -4.4692554 26.235657 -8.368306 -2.5519917 9.626058 3.3282409 -26.153807 10.871627 -19.95526 -7.602962 -14.874594 -13.290288 -12.043743 -0.48479939 0.7707821 31.782099 -12.236867 -15.951612 4.956641 -14.507102 0.1493558 20.21243 21.95807 6.9123216 -4.3815084 -8.195053 -15.600888 3.801946 1.3261353 6.161188 -1.6497383 -9.599883 -17.833263 -15.877894 12.645245 3.2712784 11.225564 12.133394 17.674223 -5.16509 8.265802 9.429761 -6.7050614 -1.8581822 0.27560943 -3.7009385 -10.892659 -8.317995 0.06724857 -8.981122 -2.5117497 24.253843 -6.919965 -1.9185815 18.421064 19.41126 4.304719 3.6114972 -6.3838 8.898238 -16.203129 -9.339005 5.954609 -14.444191 -17.841497 31.19382 19.398544 24.674253 -0.086841986 -9.173872 -0.1724014 25.132591 3.7689161 -8.053149 12.253362 -7.0272813 39.28468 -24.74389 -6.0591726 -8.549702 3.1680174 3.9269617 -15.501199 27.002554 0.84300154 9.8378105 -4.1051445 0.58641934 -5.108782 -17.25969 -26.309679 2.5447512 15.891982 3.5331197 -0.821048 -10.077159 -14.3009 24.3318 -9.433778 -18.16341 -25.116766 -11.351081 24.510353 -6.4155097 5.309244 8.562312 17.482742 18.433376 0.17494403 -2.6236312 -18.314405 1.8536501 19.53637 -25.819082 38.081448 18.303226 -0.22248518 19.026844 24.92266 -8.411618 -28.91361 14.7407465 29.728725 1.222657 15.482558 12.023179 16.897709 19.43737 -8.472141 -8.053732 -7.357541 13.666184 25.897411 -8.104801 -10.635485 19.148352 -12.413894 -6.0411515 5.869749 -11.978406 -48.76431 7.603928 0.1314258 -15.3616 19.869883 9.6616125 15.367139 -18.166473 -14.775213 7.22908 -35.404854 -12.9262705 2.1719687 -16.847315 36.095936 21.717619 -15.864637 -17.864317 -3.9206593 19.831905 20.327517 0.17744142 -7.6331425 -17.335506 11.236341 30.944643 -17.197025 2.7042189 4.7082944 4.8048577 -13.390013 -11.316844 17.54995 -15.885181 -4.2787952 21.987022 8.515172 8.042338 16.282642 10.515354 12.002029 -7.389161 -3.269083 5.4651847 7.992454 3.6682277 2.7960813 10.496188 5.2356415 -17.420979 7.4958353 16.914425 5.1066656 12.861157 11.4102335 -17.393562 3.118331 4.319858 13.196601 -3.6050813 5.9347095 5.6081123 8.031796 12.422085 6.194624 -2.2616122 -12.19028 -2.6862524 11.812466 -32.888634 -13.731707 -3.8744092 -28.889408 -8.960616 0.1675972 -9.599697 -13.724489 0.2050164 6.3501534 9.86732 5.3574657 -3.438311 7.86032 -3.0974035 9.030821 -1.5057946 1.6828473 -7.736287 -8.572938 -15.513308 -7.752656 2.0369523 -1.2866634 -7.409854 4.1124864 1.0946869 -11.725755 -5.1362367 28.811384 16.274147 -1.2756209 4.183484 -14.442541 8.680984 12.280881 -12.545488 -0.91578305 -3.9024012 -5.5419436 -8.518943 -26.291235 1.551166 -15.963737 4.933238 1.464195 2.8726485 13.379777 12.594611 8.251437 -26.141941 -8.601761 17.670269 23.329952 -11.0123 6.125535 6.346238 -9.8241825 -19.994984 -38.263824 -3.5038173 -18.251076 19.758535 19.307972 -11.836043 -9.979529 1.8315251 22.7993 3.571632 4.3703666 -7.388931 37.59128 -18.581224 -4.4042583 -27.847664 2.2339272 -3.2574313 -6.095755 14.174219	SDZ 90-215 is a cyclodepsipeptide constructed from Pip, MeVal, Val, MeAsp, MeIle, MeIle, Gly, MeVal, Tyr(Me) and D-Lac residues. It has a role as a fungal metabolite. It is a cyclodepsipeptide and a macrocycle.
129626816	14.357017 23.600391 4.9877973 -9.374172 2.523123 -29.352917 -7.6411595 15.610597 8.473272 21.412172 20.992897 -18.71779 -4.476719 16.504627 6.8737397 -8.317009 14.334739 -4.806869 -38.2809 17.33536 -28.105528 -25.82431 -26.875734 -15.98292 -25.946306 10.5369425 6.8187118 30.554173 -8.1174345 -20.393452 -0.05552624 0.7497907 0.42334476 21.266304 29.49313 6.1825333 1.8843609 21.463076 -5.9766765 5.0518904 -20.32333 0.98122346 6.814494 -7.3950424 -18.582327 -0.8565884 11.464415 -0.93575615 -5.7507396 12.830754 25.946526 -6.1599345 18.883137 7.162415 21.525728 0.47766232 3.4325361 5.238299 -10.672928 -11.815163 12.522955 -17.951561 6.565662 22.156614 -7.66327 -3.926911 10.460367 6.3657293 7.3859344 -3.8051634 -5.016787 11.121173 -25.133314 6.971352 2.1677628 -3.8638117 -21.811977 14.870225 9.228793 9.019197 -11.4004965 -12.904531 -3.2354984 14.021569 4.8393083 -10.030637 18.59402 4.399493 26.096178 -12.182 0.3408826 -2.7154827 2.2565038 5.18714 -11.016101 5.750855 14.141069 -0.71036243 1.2834009 -0.005311776 10.969387 0.80379736 -18.671618 -0.5390303 4.5005217 1.054595 -8.07744 -8.857974 1.4475256 28.847202 -26.793505 -2.553836 -4.127933 -2.1801229 22.651009 -6.667701 -3.4196868 -0.27050796 19.68885 19.043726 22.155886 -0.24213874 -29.251535 -2.7247703 17.379576 -32.46345 36.995792 18.867441 -8.070279 26.642712 15.239502 2.548675 -26.272926 20.18095 31.142042 3.4971197 14.036157 2.7967644 32.84926 21.898998 -6.602921 -4.5587163 5.9380956 20.432579 26.817097 -23.855587 -10.860359 31.580576 -26.266027 3.383251 11.959438 0.6681411 -27.721607 2.830196 -0.022731379 1.8423835 24.53081 24.019585 27.91512 -13.245077 -21.058638 3.607073 -26.751167 -13.994206 -3.6873817 -14.683385 35.40112 13.428444 -23.756601 -4.732454 5.254766 15.301559 12.2415695 -5.367548 -1.3826782 -10.176568 22.980543 19.510687 -0.820087 -3.2427514 -1.7114749 5.565732 -12.9197035 -2.423196 15.47173 0.35279357 -2.0335526 -5.9048915 6.376015 2.8352723 21.564888 19.15023 6.919075 -9.7403965 -5.396035 8.30544 8.119007 -2.4772227 -0.49502045 2.6073396 -4.148826 -8.274749 17.486998 24.02172 7.969562 9.436424 5.490881 -3.160699 14.951182 19.173792 3.9340253 0.21459977 -7.8227935 -1.3910851 -0.53479177 14.288688 -1.8874747 3.317953 11.338284 -0.5901178 2.2836103 -15.3748455 -11.976942 7.8282084 -14.406119 -18.981552 -9.4016 1.0096487 0.819029 4.195317 -1.1062741 10.720562 -1.4670131 -5.0705833 3.6212022 5.173189 22.880747 -4.0255656 -1.8482195 -12.747269 1.1985188 -1.3145832 -5.2231627 -4.478663 8.288452 -1.024641 1.1260291 -1.224696 -5.452414 -7.3578753 17.283085 8.482484 3.0956433 3.3211694 -2.0443525 16.919111 9.431422 -23.571281 -4.951911 -0.22767584 -7.124275 -5.816247 -6.295211 -2.3699841 2.7020338 -7.2183533 7.4906745 1.4287392 15.474451 -6.7578588 -2.159461 4.734651 10.87318 3.611085 31.42267 4.3916354 -1.0253589 -16.614964 -1.8961935 -2.527366 -3.780379 -11.042738 -6.9769073 0.33811393 13.761972 -17.896622 -12.801218 -10.637438 17.219471 -1.619944 18.074461 -1.9262424 27.056435 -6.334697 -0.24797165 -28.34443 -2.5077736 6.465779 8.210724 11.924701	Ursodeoxycholoyl-CoA(4-) is a steroidal-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of ursodeoxycholoyl-CoA; major species at pH 7.3. It is a conjugate base of an ursodeoxycholoyl-CoA.
222757	3.8882165 7.811788 -2.0080025 -3.4322333 -1.518622 -8.59615 -8.314193 1.5452756 -1.2975239 5.5856276 7.9253273 -6.4152374 -0.5905197 10.9257765 4.287915 0.033128858 8.441829 -0.3450638 -9.557292 7.1124253 -6.839712 -4.4641294 -4.6490817 -5.5110726 -4.5771294 0.9641546 -0.9908817 14.197175 -0.90229833 -5.8391414 0.459031 0.7653495 2.3263855 5.1977572 5.3556275 1.4538581 1.7337539 4.671176 -2.0691423 0.08957851 -7.500534 4.3922057 8.05373 -3.7646563 0.1025458 -5.1203456 7.3820286 -4.3453646 -2.4950323 4.895632 8.064243 -2.6434371 4.580731 0.43808246 0.92709506 3.5893757 -2.788536 0.6045395 -4.388539 1.6376257 2.2725184 -3.2823012 -3.714316 6.2424674 -2.1776655 0.24450767 -0.21754442 1.8460538 1.1614361 -0.450963 -3.141358 4.8400292 -2.9083714 1.1446121 1.9334279 -5.627496 -6.5485706 9.614592 6.646254 7.3568497 -0.014095604 -4.3072605 -0.14733377 4.0420566 0.11726144 -7.0713434 3.7616081 -5.029767 12.44812 -3.919466 2.5348117 -7.0088716 -3.210388 3.251159 -0.46009696 2.354602 -0.79440343 -0.22714093 -7.0359693 -1.8891433 -1.0871547 -8.681576 -8.992205 -1.0983665 7.128572 3.392166 -5.189029 -10.045764 -2.6984212 6.2782197 -4.9735107 -2.2979124 2.279721 -1.0676632 9.192377 -7.06351 3.1879802 1.5513368 3.766021 7.3622394 1.8703318 0.79270023 -4.8941097 -3.2191782 11.104731 -11.210505 8.825257 6.1066494 -2.7784197 5.3749766 4.709522 2.1497703 -11.534088 2.7564077 8.878092 5.891768 1.2410537 -1.7887962 3.5922058 7.8053284 -6.123798 0.52514684 0.60035527 4.4503207 6.31238 -5.867192 -4.1690874 3.459594 -6.7836967 3.297824 4.7737722 -4.7182097 -10.270988 2.4673643 2.345364 -0.59683174 5.9328094 0.697635 4.737875 -7.929432 -6.006192 0.030946381 -6.7839584 -3.8482938 -4.0390306 -3.7174878 12.222264 3.959551 -5.0667195 -4.34178 -1.6681044 0.31591922 5.3182535 0.5962915 0.2014771 -4.5406313 1.2194437 4.9003024 -5.845668 2.3968203 4.413268 3.8235273 -8.922955 -1.0961683 5.608355 -0.18972845 -5.6317563 0.7335839 -1.020246 2.2641594 9.211782 0.82631505 3.1925447 -5.096113 -3.3029902 -0.8537207 6.7280536 0.36455682 0.6203966 2.2147982 3.5666816 -6.211559 4.4067016 5.5522475 4.6342807 4.5713534 1.9516246 -0.22426832 4.3325014 6.685765 -1.5397456 4.332742 -1.6511154 -2.7042685 5.059618 3.7426944 -1.9941378 -1.2131852 -0.5782301 -1.8705261 6.5918326 -9.95527 -7.436834 -2.3760874 -2.7465587 -4.0366607 2.8030725 -1.7627583 1.0016071 0.69390655 1.7496388 5.696462 5.1851244 -1.4309294 -1.7623737 3.0404701 -0.050831422 1.5585188 -0.2095397 -4.194109 -4.282341 -5.7693944 -5.328963 2.5071077 -5.7152276 -3.3835406 3.433486 3.8613868 -4.60754 -1.5160447 2.1715076 6.228386 2.3194847 0.9869616 -3.586704 5.575143 5.802209 -5.550957 1.129656 -3.1626203 -5.655895 -0.07353796 -6.3192244 0.8098263 -10.078501 -4.8241277 -2.318968 -0.9988488 3.9361928 3.2360883 0.057126325 -3.3509512 -1.3459677 10.619324 12.652927 -5.640528 0.5641563 1.3810922 -2.640777 -4.681953 -11.307304 -10.071749 -3.4326072 5.3221 1.6448312 -7.354214 -3.0668225 -3.4849968 9.04728 2.0637763 1.2466167 0.17250852 11.930937 -1.2767435 0.5336764 -8.748459 2.4723887 -2.9539123 1.6057447 7.9212213	17beta-estradiol 3-benzoate is a benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol. It has a role as a xenoestrogen and an estrogen receptor agonist. It is a benzoate ester and a 17beta-hydroxy steroid. It derives from a 17beta-estradiol.
56833858	-1.1558673 3.7578285 -2.6562097 -0.34402668 -1.0170779 -3.8372896 -2.7668817 1.2652209 0.5174863 1.34835 3.3911412 -4.6102567 -0.78382766 7.9949303 2.5345016 -1.9155955 5.4194756 0.21568477 -7.7996244 2.4685354 -1.58376 -4.28412 -0.28041613 -1.592453 -1.0975195 -0.9726052 -0.26937237 5.6205 -0.7318982 -3.8113708 -1.6454139 -0.71145284 1.6423025 3.0027802 2.5304246 2.561517 0.4892242 2.8468509 -1.6581194 -0.7239863 -0.68786496 2.3899682 2.3750107 -4.9517283 -1.649184 -1.5054423 3.2168908 -0.73216563 0.8950905 2.2362993 3.4012125 -1.6329889 2.2959366 2.109211 -1.1071899 0.8837891 -2.5608423 -2.481535 -3.3506212 0.0066767596 0.42350033 1.1980016 -1.8339896 2.898586 -2.616888 0.340489 0.0045917034 4.484926 -1.5005143 0.030453734 -1.1257569 1.2663398 -3.4026294 -0.7492384 0.6312939 -2.055661 -2.6677523 5.71181 4.278121 6.786128 0.9959527 -2.4974208 0.17716414 2.4224293 -2.276168 -0.7414894 1.6592174 -2.7418957 3.5981684 -2.3969216 -0.45343748 -2.1744552 -0.65989697 0.38464937 0.18604052 2.5522788 -0.046708673 1.8502614 -4.695334 -1.0271373 -1.5292277 -5.0816593 -5.0189695 -0.70804137 4.8380427 1.5000668 0.79523975 -3.9100296 -0.7149904 1.8290536 -2.6683166 -1.4433243 -1.9957417 -2.6420693 6.191598 -3.7520285 3.2040877 -0.9655917 1.862983 5.963993 2.2021306 0.03031645 -5.04576 -1.5762913 5.975138 -5.5121856 4.1468477 1.5165924 -0.45239067 3.4146693 3.8330016 -0.66291654 -5.625519 0.88600355 7.31658 3.2202249 -0.22531483 -2.3501153 2.1779137 7.216221 -3.2524714 -1.5477535 -0.60409486 3.2435963 6.36355 -2.168036 -2.7216694 1.271357 -4.804535 0.41560495 4.391317 -2.1199052 -11.512895 1.3060108 -0.6469624 -1.2988844 4.090729 0.10837972 1.3209996 -6.4854937 -0.748557 2.1301138 -2.43703 -2.8965545 0.9098015 -2.0751288 7.323914 2.9719815 -3.5856829 -3.5960598 -1.3198179 1.2433069 3.3413382 -1.2755487 1.0303715 -2.9408162 1.031665 0.66288203 -1.7604315 1.3928936 3.0789952 -0.52116746 -3.9380805 -1.9666758 2.7163315 -2.4611433 -6.6039405 3.471655 0.52863806 -0.7726572 5.6144614 0.516077 -0.3768065 -2.1040285 -1.8543826 -0.14409798 4.4857206 -1.5899162 -1.1858906 -0.13472345 1.3520017 -5.878583 1.8843715 3.3572946 0.7859974 2.1691902 2.0210025 -1.3940629 4.9384084 2.1268854 -0.081117734 6.108561 -0.29057002 -1.2645851 4.0239596 0.82732475 -0.15942256 2.2931507 -1.4972517 -0.7337734 1.3711375 -6.80984 -3.020695 -2.0407848 -4.4813185 -2.3869858 2.7264802 -2.7170777 2.3316288 -1.8380488 1.8064914 4.8024297 2.0585282 -1.7788062 -2.2692184 -0.13796593 0.8723855 -0.95334154 0.28756374 -3.1735194 0.11814022 -3.3361273 -4.1098456 0.35028875 -1.5881102 -2.5913281 1.8785976 1.9672829 -1.5426755 -0.21853232 2.578207 3.189443 -0.30113363 0.2113253 -2.2085853 1.9777648 3.2794 -3.633609 1.514977 -2.7726703 -1.7272475 -2.474008 -5.623741 2.1806233 -5.190546 -0.06675338 -0.0670104 0.49822465 1.3071213 0.5504002 2.9652178 -1.8535311 0.20780209 7.5858 6.061378 -1.374987 2.4518254 4.38612 0.073585704 -3.196704 -7.2164373 -5.4690804 -3.1678164 3.8814595 1.8244256 -3.1514459 -0.01625529 0.34463388 6.1707354 0.30533084 0.9911592 0.36624905 7.939548 -0.28280732 0.041458674 -3.7933176 1.8492671 0.11052533 1.7294602 4.1641216	Bruceolline J is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a hydroxy group at position 2, geminal-methyl groups at position 3 and an oxo group at position 1. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a cyclic ketone, an indole alkaloid, an organic heterotricyclic compound, a secondary alcohol and a secondary alpha-hydroxy ketone.
6443810	1.963791 8.43731 -0.86860377 -4.9461575 -0.37604773 -7.122991 -3.4164493 3.7991993 -3.171566 4.741773 3.063958 -7.489259 -2.0599957 3.6551232 -0.46338966 -2.039034 4.06152 2.5754492 -12.220275 4.455971 -5.600704 -7.8909755 -3.4586139 -10.410779 -5.091947 7.532177 3.0448184 10.996887 -3.34774 -5.551308 0.16572471 -4.2039676 -0.04498656 7.701772 10.415382 4.963361 -3.4630694 9.933364 -4.24934 3.91412 -3.443662 -4.4975886 2.5868185 0.18945298 -9.342173 0.105939806 -0.7536433 2.8292234 -0.7744931 7.5002875 5.917848 2.0859277 6.1670322 4.1990266 3.0450997 -2.4606104 1.0406197 1.0204968 0.41723046 -4.013749 0.309658 -8.775506 1.106369 10.131743 1.8913865 -2.7038252 1.6673719 2.0495403 2.0508313 -5.6503634 1.8683845 2.483548 -4.9404078 2.7608178 0.22453788 -1.6126157 -4.5967493 8.558862 2.3929687 1.7409213 -6.068445 -4.141716 1.097013 5.9144406 2.693661 -2.607403 1.490943 0.7687791 10.706091 -6.7417364 1.57512 3.2509947 4.926364 -0.9860573 -1.0597826 1.0523788 -0.9028558 -0.23713206 0.3736234 2.0590193 4.298528 0.18332314 -7.603119 -3.185198 -1.2058129 4.8323536 -2.7043583 2.765451 2.1981905 8.058709 -6.815446 0.92553043 -6.0507975 -2.7753818 3.6096144 -3.7311606 -2.512588 4.5922713 4.8287296 8.968738 8.865926 3.6644735 -6.659448 -0.87500983 5.0016804 -12.803134 8.939105 9.438191 -5.0422773 5.5277753 8.720553 -3.2459168 -5.8382597 2.817762 9.879354 -1.4420367 4.5100985 2.9180336 12.738314 3.2428436 -4.1546607 0.8136045 1.0425234 7.2718983 9.498981 -10.680746 -5.722636 9.429828 -7.283113 1.9146551 3.1919117 -1.2564483 -9.091805 2.6148133 -3.5835316 2.0268145 7.555844 8.773416 12.84586 -3.607089 -11.611285 3.335766 -4.3603578 -6.0234637 3.614105 -1.1043296 9.786545 7.18116 -4.9139338 4.2754087 0.5980953 8.183946 1.2438961 -0.19956845 -2.4731903 -0.506832 10.6265135 6.859934 -7.647851 -6.560645 0.82849497 0.032456294 -9.292176 1.4312382 6.5380683 2.527508 -1.8900362 -1.971978 5.405265 6.823222 4.9410996 10.707786 0.16531515 -1.110006 -0.4268499 5.429043 4.050624 4.729071 4.495553 1.3993924 -2.767055 -1.4506971 3.6420894 4.598517 3.1063545 -4.2476707 0.34479588 -2.5095124 1.8364981 0.4476999 0.99897283 1.4367056 3.5845354 -8.32984 2.075633 -0.43371397 -4.610201 -4.009014 4.5064325 -4.500067 -1.0377868 2.8922756 -3.8767312 6.5341697 -12.945084 -0.8073567 -6.404788 2.6911495 -4.6233926 4.1700096 1.7759922 0.5609419 -1.7976726 -2.5040913 0.0063244402 -0.9550412 9.166193 -0.13576995 -5.492263 -3.8508856 -2.2728257 -3.8195267 -0.4240034 -2.3148744 5.0449834 1.8352262 -0.16390356 -1.8145252 -3.6641672 3.390765 8.318678 0.99786615 -2.977971 4.357716 2.2536223 -2.7685628 8.885023 -6.910401 -7.5329633 -2.9608514 0.40216687 -6.3764863 -2.3122697 -2.296354 1.9795395 0.6049826 5.8088765 -4.680591 7.3834114 -2.9456615 -4.0455666 -0.56199056 0.57030356 2.0350432 4.4072266 9.686541 -2.210478 -4.3162723 3.569342 -4.7713447 -7.3248196 -0.107769154 -0.9175489 -0.56862557 7.4996185 -1.034798 -2.36167 -1.0943445 8.968274 4.96976 4.5065093 -1.2015052 9.055229 -1.062077 0.9827255 -8.383229 4.9243765 -1.7576565 5.2833886 5.317738	20-hydroxyprostaglandin E1 is a prostaglandin E derivative that is prostaglandin E1 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It has a role as a mammalian metabolite. It is a primary alcohol, a prostaglandins E, a secondary allylic alcohol and a triol. It derives from a prostaglandin E1. It is a conjugate acid of a 20-hydroxyprostaglandin E1(1-).
78357784	-7.946095 18.59853 0.28637755 -19.873524 -2.9096754 -29.582176 -31.716736 -0.89407206 -18.627033 9.422852 37.219097 -39.35173 4.643118 34.780342 15.792081 -2.945678 13.390019 4.306857 -41.123505 30.116228 -16.990938 -8.573722 -2.3017476 -33.858433 -12.242827 4.3480644 0.39378738 46.64838 -12.749025 -18.487898 11.017766 -9.3439 4.828506 24.819656 10.465779 15.937601 0.4116983 18.864983 0.06583134 2.388389 -15.771237 9.864926 2.6518362 -20.668934 -1.4479588 -23.955189 21.708206 -22.416166 4.3858976 21.015705 29.838854 -5.2517533 10.377737 8.396597 3.1053367 2.106781 -2.5201526 -7.7413464 -18.617624 -9.740449 -16.361397 -12.86309 -8.294082 31.831896 2.0859642 -5.310105 4.286099 -4.488432 9.10314 12.119605 1.9223703 12.779564 -13.419058 11.971767 -11.444964 -6.213191 -27.096674 39.505165 23.293901 36.418274 -15.141382 -18.133904 -4.6620927 11.60025 13.3821125 -17.735758 -3.0416496 -9.233802 55.21717 -10.92597 -8.7836075 -15.152277 2.359002 10.355508 7.8905334 16.387402 4.217256 -2.9659948 -8.081323 0.5296439 4.515668 -21.932714 -28.363537 -16.454178 3.5133996 12.176619 -7.364121 -33.851376 -2.5584695 26.25744 -17.029127 -17.720772 -27.067907 1.4816097 28.538818 -12.016544 7.940002 11.782943 5.385832 17.397474 16.241846 0.20945819 -16.957901 0.38744432 30.183092 -46.01521 38.654778 30.610588 -9.757054 12.85628 28.654533 3.0154777 -42.230694 24.525824 34.44721 11.354771 -4.527596 -1.5113835 23.714123 16.413282 -21.046703 -4.8455462 -7.14862 11.620618 38.046402 -41.637585 -7.244599 13.697868 -18.676014 16.44243 21.698215 -9.056574 -41.586094 11.438705 -6.158834 10.25737 24.142094 8.855558 21.773134 -27.886757 -31.991302 -2.6309 -21.871681 -18.38173 22.189846 -23.12048 45.522892 30.761362 -18.94105 -4.7431273 1.6699549 8.188378 19.360855 0.6564617 8.732213 -13.961542 21.313194 20.531818 -36.831688 -16.839567 24.731197 3.769226 -24.262363 -2.2117736 24.481758 -1.9138684 -21.618406 15.778827 0.94573754 16.185904 16.763287 3.9279244 10.277795 -12.6033 -15.171896 -4.554345 10.712292 -4.582188 4.3775063 1.129482 7.374736 -16.615026 12.361284 16.161074 7.273568 0.18988061 -2.1549408 5.3615785 12.859993 22.914202 -6.8048053 9.028359 4.2957454 -4.7290545 17.109842 9.361273 -14.568363 11.531242 4.1512203 -1.8419905 21.490395 -21.365126 -25.385155 -2.8568144 -37.34366 -3.2371817 17.216501 -1.6543756 -12.0443125 -0.85363865 8.522871 31.782202 -8.256479 -19.48786 5.1157084 13.692895 2.0679376 2.0762424 -4.5202785 -2.7171443 2.3667488 -9.9423895 -6.639453 -5.9327073 -2.480878 -9.2933855 10.404125 -1.585869 -20.096096 7.7704334 10.251217 18.585806 24.638144 -1.2187862 -18.372858 0.5283563 11.113526 -21.183296 5.18227 -17.443624 -7.317216 -17.253517 -15.394524 9.010333 -10.694389 0.20630074 -9.501333 4.8230724 13.066961 11.2764435 2.176913 -18.497711 4.3773932 26.475218 49.573616 -16.737553 2.7935257 5.217893 3.9492188 -9.04761 -39.78516 -24.651731 -31.38524 23.323729 28.008045 -8.646132 19.641357 -6.281115 22.34205 -7.001376 16.423021 4.7009406 36.792046 -17.979862 7.14974 -28.96658 -1.3275816 -1.4767565 8.043951 28.633617	AP20187 is a tertiary amino compound that is 2-(aminomethyl)-N,N-dimethylpropane-1,3-diamine in which the primary ammino groups have each been acylated by condensation with the carboxy group of 2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy}acetic acid, the hydroxy groups of which have been esterified by condensation with the carboxy group of L-pipecolic acid, the nitrogen of which has been acylated by condensation with (2S)-2-(3,4,5-trimethoxyphenyl)butyric acid. It is a synthetic, cell-permeable ligand that can be used to induce homodimerization of fusion proteins containing the DmrB domain. It has a role as a ligand. It is a N-acylpiperidine, a carboxylic ester, an aromatic ether and a tertiary amino compound.
44229082	2.4606674 7.0572624 2.6562598 -2.6801257 -2.2792678 -8.174477 -1.0347956 4.277011 -0.3101518 3.1684673 4.7032104 -4.500364 -1.2464468 -0.32399535 -0.7233639 -3.0807295 -1.0483592 -0.17772336 -6.9308424 3.1213033 -6.604779 -7.000347 -3.803899 -4.427826 -4.5154834 2.462846 1.8915571 3.5317817 -3.2152445 -5.9760704 -2.2430315 -4.0370145 -1.0191067 3.4646451 4.535918 3.756571 -0.42431983 5.085803 -1.9422994 4.4383173 -4.8002143 0.17099752 -0.7641977 -2.0771556 -4.4449196 2.9505916 1.933576 0.85591525 -3.3089898 1.3756111 8.094165 0.27851272 3.6594596 3.3287401 5.4825273 -0.8566581 2.0192363 -0.32807988 -3.2298408 -2.2547894 2.1879973 -4.341098 2.7675476 3.2229824 -1.0718665 1.5780603 4.0413465 -0.08563568 1.6273508 -0.1913566 2.068298 4.4108324 -5.6407638 0.28518665 -2.7814975 -0.58455664 -5.2084665 0.40710926 0.8292318 1.743073 -3.3825326 -5.7561483 -1.0902512 0.19051664 1.8209445 -3.4231122 3.6208954 4.583936 3.8759227 0.66404545 -0.9871177 -0.60580313 0.79025114 1.1457312 -1.8834665 3.8781772 4.44198 -1.2368716 -0.85634637 -0.3813577 4.6345367 1.0198737 -3.8073893 -4.0975885 -2.9322631 -3.9213834 -2.4853902 -0.11772284 1.728181 3.8276658 -3.0980048 -3.2045531 -3.9206262 0.72534823 5.1273966 0.83104366 -0.7960352 -0.28482658 3.4101534 2.25377 4.622478 -0.33622319 -7.556414 -0.64929205 1.0981934 -3.608192 6.321565 7.4519897 -0.76148796 2.970524 3.8645368 1.3844846 -4.988365 3.387449 5.4392166 -0.25235847 2.018229 -0.54694116 9.02378 0.51493645 -0.2796054 -1.3626971 -1.5781859 4.497854 7.5215726 -6.974469 1.1203768 5.742237 -0.9295586 1.3416673 1.9223905 1.2762053 -6.878311 -1.9420797 1.442756 2.367247 5.8714356 4.995382 5.6466875 -1.01176 -5.666228 2.287086 -2.7072604 -3.7374032 1.8826911 -4.194617 6.6437755 1.0386883 -4.9743695 2.7645583 1.7740167 5.819503 3.0090935 -1.8002785 -1.4655106 -0.56087935 7.485732 5.903638 1.8400959 -5.7919135 0.043302834 -0.41315138 -4.9370117 0.58502537 1.0563643 -0.8952185 -0.9321428 0.86658 3.494928 2.4002438 3.4049811 7.033422 1.5651813 -0.86790514 -2.7397742 1.5211216 3.1695073 1.2322265 -2.4210052 -1.8912933 -5.9527593 -0.8050698 3.6695156 4.5281386 2.2998767 0.10045254 0.86127317 1.3934674 4.2834516 4.0037003 1.9416233 -1.3151987 0.012213826 0.5727312 -0.108687416 0.3395663 -2.626325 0.13088267 6.2771173 -0.23065008 -1.192626 1.0018487 -2.0500922 3.2771208 -5.996113 -1.9445612 -0.9025035 1.5810214 -3.4515145 1.5947697 0.5000558 3.9462888 -2.4852848 -0.7792322 2.794026 -2.618473 4.7812185 -2.4419463 -2.3688185 -1.866941 2.5466459 0.062847935 0.060631186 -3.2856228 6.3876343 -0.9472401 -1.9649119 0.98683417 -0.20194548 0.9228642 4.4492893 1.7658856 0.08884438 2.151471 -0.81640285 0.12592517 2.249206 -4.0570483 -0.38805312 -0.2987872 2.5193372 -3.3520684 1.202645 -2.1610582 1.3325835 0.64065325 0.45410475 -0.1521189 3.713172 -3.8671703 0.63574886 2.5347264 2.0404563 -0.21463601 6.206521 3.9020817 0.16678728 -6.2464976 -0.4823267 1.1412817 0.66630644 -0.5891766 -1.8382242 -0.901853 4.8066497 -1.9059763 0.6225823 -0.46353856 2.261166 -0.16068773 6.563113 0.05135731 3.954858 -4.866454 0.5908004 -3.9779317 -3.1059518 1.6604642 4.091127 3.5821397	2-dehydro-3-deoxy-6-phosphonato-D-gluconate(3-) is an organophosphate oxoanion that is a trianion arising from deprotonation of the carboxylic acid and phosphate groups of 2-dehydro-3-deoxy-6-phospho-D-gluconic acid. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-dehydro-3-deoxy-6-phospho-D-gluconic acid.
129011047	-5.964081 7.8462014 0.64020884 -2.8250217 1.098684 -22.357143 2.1551342 1.1320693 7.7326107 7.734993 6.2191076 -4.743652 -10.298732 9.995586 7.1454253 -3.5573432 10.151956 -9.784404 -33.044827 13.333695 -10.767067 -21.566843 -11.643409 -6.4725986 -13.017835 3.2767773 2.9635568 11.352007 0.8233045 -10.679881 3.4102829 -4.370579 1.0609559 13.984172 25.870195 6.5243106 -5.767118 16.861532 0.52169025 3.587688 -11.926851 0.6336738 -2.2696445 -0.9177947 -6.3759823 -3.0027802 0.3581296 4.4424167 -0.17024963 26.930508 12.421919 -3.1485825 16.031208 0.27749348 20.319254 2.1289644 -7.0908895 11.435375 -6.8997097 -0.37633294 4.401377 -8.031029 2.2507005 11.216658 -8.514283 3.5330558 6.961176 8.074012 4.587025 -12.908986 1.0351362 5.932207 -18.549013 7.5115023 -3.2785232 -6.8583655 -24.67772 14.764969 1.6222614 9.942354 -20.638903 -9.134007 -4.274489 7.241391 8.249403 -5.7034144 4.7277637 -0.8143784 12.448316 -5.383773 -5.3130984 4.455195 2.248964 6.4012394 -5.639423 -5.1673427 8.690695 0.7152778 5.127792 -3.039736 14.396946 -3.6121528 -15.350578 -1.8377836 8.861201 6.548264 -2.5817022 -4.997358 2.2024872 8.1983 -15.253303 6.463202 -2.7146559 -2.3958356 14.890153 -10.752723 -2.9449875 9.601227 12.378905 10.048512 14.696647 5.321326 -11.073658 -6.8409157 11.246882 -31.040604 26.764074 8.6114855 -17.164734 9.69024 4.489697 1.1771864 -18.884138 24.644901 23.569265 3.6396008 5.2677574 -6.8533287 21.480213 19.435875 -7.2406955 -1.8677492 0.70729876 7.7434688 25.544878 -11.220333 -10.370291 24.095482 -19.044909 -0.18508305 11.023688 5.19833 -12.23138 7.346227 -1.7218467 4.912074 21.834122 10.415881 26.570799 -9.667405 -26.482376 5.0009255 -11.153097 0.13099512 11.538421 -1.9894525 30.677122 17.019754 -17.319431 -2.0132232 11.90913 18.880066 5.821159 -0.2913811 -3.9885607 -2.925122 17.640482 14.655058 -7.7802706 -9.42585 -10.666908 1.0858287 -12.614089 0.65503246 1.4327843 -5.722825 -2.6339033 -8.0738945 5.6444564 0.4505221 9.211036 9.990128 5.441664 7.254379 1.4870111 5.9647694 4.376915 1.5758814 5.8365774 4.0866675 -3.7627666 -3.0810475 9.722216 19.848867 5.586761 -0.79579943 -2.4183679 3.8968132 0.88459766 7.1829247 -0.8929329 -4.614343 -4.7032914 -9.909563 -5.9172254 7.8298345 0.32835105 -0.58746195 5.2234335 -7.177572 -3.6457808 4.2166023 -4.067044 11.52163 -9.068203 -7.961655 -13.093591 3.9498432 0.834885 7.448269 -2.1971033 3.1634314 -0.35824308 -0.4773658 -3.1380205 1.2213769 12.702923 -4.4800663 -18.51157 -7.2425313 -4.689458 -0.5377925 0.87242126 -6.4645615 10.477871 5.1286654 2.8423176 -8.500321 -5.056724 -1.3191495 6.7419677 3.2956867 -4.3592224 9.644444 7.0029373 6.152296 5.3792653 -18.675055 -5.766814 6.1446724 -8.7701645 -6.164479 -1.7164525 -7.628331 3.1042297 -3.7523851 10.044525 6.2306767 16.428522 -0.7948781 -0.94465405 -4.751717 4.381471 0.9532212 13.248547 14.819119 -1.424172 -5.6019425 12.7358265 7.439081 -8.324571 -3.311533 1.0100155 4.949588 13.00672 -8.0681095 -5.7719994 -5.991797 16.148838 6.7004232 7.4192495 -8.3165865 19.426006 -3.8126507 2.8707652 -16.82324 -3.5735006 -4.085764 8.263132 5.0496325	Alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside that consists of three N-formyl-alpha-D-perosamine residues linked sequentially (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a methyl ester and a trisaccharide derivative. It derives from an alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo.
136273281	6.418511 20.619476 -1.4718356 -0.6715205 6.5921545 -23.217499 -8.235026 15.28018 13.303597 9.287605 10.505076 -17.222 -3.8383505 21.11737 6.3597436 -1.9637147 6.436435 -0.6725699 -33.892933 13.709467 -13.932776 -12.61512 -21.837637 -6.735065 -15.109534 0.4234477 -4.904198 13.817931 0.35102034 -12.777924 3.4840133 4.869583 5.680049 8.367874 20.370567 0.86646444 2.7303348 12.154548 2.957505 -10.236523 -9.50622 5.5860567 -3.0087996 -5.1659083 -12.281504 -0.56107676 5.8595815 0.7442451 2.7872221 6.195017 14.220653 -7.7597203 8.106809 9.737707 11.307463 -6.5606794 -2.6204834 -5.6755967 -11.784192 -9.609317 2.0715678 -4.458701 7.0589256 11.715115 -8.567856 -1.7248607 0.9249518 5.2462673 3.8324642 3.1490428 -0.11903216 2.5384462 -16.261362 3.766232 -0.9710394 3.0704741 -15.755905 15.269325 7.076478 7.4575944 -4.377034 -9.822922 4.9455957 8.863603 -4.6464214 -0.43210873 15.350191 2.9438958 12.193816 -13.942848 -4.591968 -4.7085843 4.695789 -2.2569134 -7.210883 0.68264264 9.841642 -4.2935786 1.3003085 -3.4244318 3.4938102 1.2825847 -16.19696 -0.67764384 8.89901 -2.1460094 7.490637 -3.354408 3.064394 15.941068 -12.139835 -2.0339768 -3.412252 -4.788059 20.173306 -5.698866 0.3991737 0.9721081 18.146362 10.0582485 15.801925 -2.5702276 -29.97109 -0.8917428 14.780832 -15.681733 28.125135 9.211172 -3.8620918 14.707986 6.877833 4.2395105 -19.940075 18.279024 29.914381 3.2258608 11.34462 -1.6203265 17.632149 19.755129 4.126296 -4.9037204 4.4846883 12.7287245 22.627941 -7.8115897 -7.609217 25.224009 -21.473139 3.122534 17.478926 2.2198062 -28.33331 -1.952154 -6.1203375 5.307855 21.888958 16.306969 15.529885 -10.881991 -8.182933 -3.6384723 -26.03121 -5.115399 2.5413241 -14.925271 32.97354 9.066764 -8.243639 -5.1748095 5.3225946 -1.6913767 16.853273 -10.45488 4.188223 -3.768056 12.352859 1.3125603 9.666368 8.297433 -3.0940242 -0.14067185 -0.14776091 -6.570477 16.57013 -4.7819257 -0.10720885 -5.8935604 0.18999825 -8.640425 18.600964 2.327844 -0.37552738 -3.952228 -6.978548 7.822853 -3.9991453 -9.284383 -4.684554 -1.1006956 1.5206218 -9.280112 11.315128 12.419316 8.640145 6.7269554 2.7009866 -11.638111 10.823258 11.518313 6.614901 7.603767 -2.0193906 13.484032 -0.12542373 14.049845 5.855518 9.719982 1.9341841 -5.924496 -3.702824 -26.294523 -7.2333775 3.7540343 -11.198768 -13.919206 -4.6064534 -8.586197 6.750523 -8.854901 -1.4927148 9.750843 0.12093076 1.0608494 -3.961777 2.881398 14.857265 -1.8254206 -0.3414783 -6.224709 2.454997 -11.338506 -7.693669 -0.44842574 8.129317 -2.3418138 2.1782684 -7.579941 -0.58520335 -5.078516 9.649715 7.694044 6.761606 -0.42285383 0.5425644 12.501415 -2.320597 -23.37669 -6.508724 -4.3787355 -7.6405344 -4.738208 -4.4114084 6.0506845 -0.44222966 -5.559083 2.7461274 1.7542701 0.15409277 1.3132766 2.4199753 9.18215 8.794164 -7.06414 22.300722 2.7756567 6.339768 -12.344089 -1.9227136 2.543129 5.9746504 -11.593853 -3.1330168 1.1877197 4.282105 -17.157042 -1.9256915 -8.942859 4.213425 -8.91547 2.944312 -6.0866456 15.213751 -6.625472 0.9920289 -11.158919 -4.898679 4.3341928 -1.1112148 5.205529	Poly[d(GA)] is a single-stranded DNA polynucleotide consisting of a repeating unit of deoxyguanosine and 5-methyldeoxyadenosine residues, with all residues connected by 3'->5' phosphodiester linkages.
442255	-2.4041731 2.0913205 -0.55497223 -4.567247 1.3792645 -7.5246897 -4.3490586 2.8176193 -2.7766252 1.4670013 6.207355 -7.839258 2.7907808 8.725485 5.760684 -0.9034176 3.9904857 1.4851851 -9.657641 4.303367 -3.4690871 -5.512689 1.1057006 -8.05991 1.8948218 -0.18920705 0.5270514 8.24818 -3.7130804 -2.432119 -0.61258113 -2.5908813 3.2899823 3.9732606 -0.46906343 4.248046 1.148003 3.022323 0.5119012 0.028326163 -2.601487 1.1628777 0.90938705 -6.194642 -0.49998167 -2.880873 6.9117885 -3.1105003 0.93259645 6.8666806 5.8140426 0.81153286 2.693042 3.6926565 -2.056837 1.1097347 -5.670048 -4.4572215 -2.5949569 -1.0978352 -3.4925375 -2.9687996 -1.7956269 2.248004 -0.049289636 -1.4437937 0.6019038 0.12938023 -0.5617356 4.6437287 3.0945597 0.6913489 -1.2599254 2.0523405 -2.9705667 -4.282419 -6.363202 7.535905 6.3561864 6.8196793 1.0075413 -4.535828 -0.5975156 -0.48852307 1.0332339 -1.7375646 -0.4279808 -2.1303618 8.955921 -2.4797113 -1.3878101 -4.0922313 0.47115278 0.928505 2.258622 1.3984635 1.7786186 0.48445445 -5.6733747 -0.050347343 0.5473122 -5.1982045 -7.0254107 -3.0517635 2.976601 1.8607217 -0.5748832 -5.4781575 2.0366855 0.28603432 -3.5239832 -3.3486319 -4.8154607 -0.49960554 5.835888 -3.6140735 4.0168347 -0.48913947 0.7861117 5.9429035 3.2914808 -0.13083927 -4.792118 -1.7864944 7.108085 -7.025376 4.619654 6.250419 -2.158583 1.5488816 4.3124056 0.64364046 -7.6913953 -0.06473184 7.9618926 4.7086797 -2.6266816 -2.4364383 5.7562413 5.185409 -3.9978726 -0.745173 -1.9598728 3.5337522 9.691524 -8.7754345 -1.5692796 0.7259368 -6.237011 2.9642086 8.15259 -3.166571 -12.439611 2.1219187 -3.447918 2.9550464 6.09641 1.8216767 1.4978057 -6.991808 -4.5407343 0.24798626 -1.0244112 -3.790767 7.682875 -3.4246907 10.14917 4.8081717 -3.3053646 -3.596525 0.39121848 2.0506375 5.9058337 -0.7337799 1.8433604 -2.3509135 5.1772346 1.1870893 -6.020051 0.5429757 6.7944036 -1.9348074 -8.271474 -2.4892385 4.9100523 -1.4042884 -6.2162457 2.8991828 -1.4256988 3.1983602 5.700596 0.142219 0.64349055 -1.1012094 -6.4972777 -0.8070949 3.6311007 -0.948759 -0.30590934 -1.6908735 -0.30737066 -8.007055 2.5032165 2.5790565 -1.4578594 -1.5562162 -0.670457 -0.6753305 5.3850255 3.074907 -1.6484637 5.392082 1.1751901 -1.2485926 3.78749 0.2586418 -3.5323083 3.181523 1.1871527 -3.4805694 2.719121 -5.690877 -6.5743694 -0.34918052 -8.169935 0.103925064 5.542051 -1.0188106 -0.5621688 -4.0588274 3.9024618 8.340328 0.112262815 -3.6052797 -2.694859 1.0583824 -1.0537937 0.54990053 0.51602703 -1.8734825 0.66296005 -3.1650643 -2.8461406 -0.5224031 1.5066321 -2.6622953 2.3854144 -0.43424743 -2.3652227 2.4384065 1.6462617 6.1247425 2.2575061 0.42343387 -4.107529 -1.1984658 2.622173 -5.499075 0.5158218 -5.548609 -0.2706085 -5.9300413 -4.7547073 2.7606375 -5.599477 0.16542289 -0.45056808 1.3895283 1.3207476 3.4875858 1.7822262 -2.4455173 1.0182002 9.107386 7.9646096 -2.615796 2.927209 4.3808722 1.7631278 -0.46131873 -7.6712513 -5.9286685 -5.078933 4.8899236 5.956691 -3.7591314 4.7556753 -0.38172135 6.204013 0.100687504 2.475007 1.2415721 5.904947 -1.6823126 1.5902058 -4.5325813 3.0183365 -2.557655 2.6062331 4.7517023	Asebogenin is a member of the class of dihydrochalcones that is the 4'-methyl ether derivative of phloretin. It has a role as a plant metabolite. It derives from a phloretin.
10003218	4.992587 6.6794252 1.3742601 -2.7675834 -4.806302 -9.854986 -6.2377586 -5.2533817 7.342023 6.5393167 6.717774 -5.9211593 -3.3557959 14.449182 2.2328012 2.62234 13.892708 -3.4142776 -15.133141 11.209987 -3.4134254 -9.59769 -9.826727 -1.3947581 -11.694453 1.0942168 0.20747918 14.581032 0.5656952 -5.330147 4.0009108 -0.6242755 -1.6372538 9.433525 13.6353445 -3.6039648 -3.0706465 10.398054 -4.5006275 -2.9562974 -8.685506 6.548228 7.031376 -3.7677174 0.91515243 -6.3330216 0.4535943 -2.0799148 -1.7573156 7.834523 8.004635 -9.391706 5.20869 -1.0745989 6.0320787 6.413846 -3.7016346 7.835325 -6.4079766 -2.0182066 7.534873 -8.655003 -4.437222 18.947382 -2.1963768 -6.346757 2.0566752 3.969594 3.6318586 -4.1469517 -8.469558 1.0935565 -7.2790895 2.884502 5.4545307 -3.9816022 -7.39162 12.964563 3.051416 8.212252 -5.575759 -3.134787 -2.2051282 8.066085 0.4284063 -8.429466 6.0188847 -2.3089628 15.749712 -5.058794 2.54157 1.7079222 -1.224998 1.7753124 -3.8698356 5.3141894 2.5378945 2.0836072 -0.47087818 -3.761567 5.0926504 -7.0069866 -11.229928 1.1615283 7.711934 7.2119594 -0.949495 -12.014511 -7.3031883 12.667166 -5.849725 3.6551397 4.715692 -1.0029615 15.037061 -7.1024666 -0.42786425 3.55581 8.037168 4.312062 3.8181853 3.271968 -8.054762 -0.8785068 9.550111 -17.9077 13.213369 4.522918 -5.8983016 11.753956 2.3855157 2.50615 -13.574251 11.492895 15.869883 5.172137 7.2928696 3.5478728 11.530196 10.373672 -6.7830377 2.1855993 -1.1339836 -2.3098018 6.2184534 -7.5241632 -8.295376 10.452783 -5.48467 2.6023235 -0.5572851 4.048062 -7.5730047 2.748312 2.649839 4.287462 10.350138 7.721258 12.750423 -4.047514 -14.682333 -1.3932595 -8.910982 -1.8216307 -6.64215 -3.8557913 20.461643 6.781399 -13.941651 -0.6455812 6.9306574 8.020903 5.139307 2.3383152 -4.030991 -1.4923141 5.1849456 11.886902 -4.0130305 1.9494567 -5.9972944 5.6335483 -8.182437 -0.32042193 5.3216524 -3.2859101 -0.8071037 0.5582833 3.027545 2.1375985 5.9753714 3.9397805 3.1463697 -2.8266277 6.577844 3.015129 6.03524 -1.9883891 4.024542 5.8321276 5.1019187 3.546521 4.1527658 9.449839 8.9861355 3.8156593 4.561176 2.1448188 2.6188748 9.702133 -0.32378885 -4.446301 -6.2930336 -7.534644 -1.5478542 4.6933126 -0.14812279 -0.9124845 1.6384333 0.3923148 3.5817966 -8.401402 -1.9147879 4.526102 -2.7610488 -9.681187 -5.2636113 1.5004832 4.1985 4.003002 4.395073 1.4156344 2.4959047 -0.36844295 0.14947695 5.669285 4.3413076 1.4046979 -7.5974474 -5.751364 -4.597272 -0.49160635 -3.6526015 3.2342558 -2.0410779 -3.2574518 -0.3274484 1.8272091 -1.85618 -6.6913505 1.5565594 -0.23871067 -1.951297 1.565743 2.5079417 7.792477 -0.5476214 -7.3938413 0.029738659 4.3842053 -8.100055 0.45034397 -3.4952633 -0.4223894 -0.5646274 -5.836019 -0.36163914 -1.3935382 4.436619 -2.5391693 0.999904 -3.7167687 -2.3417933 4.108294 12.685598 1.1831102 -2.1645827 -3.827287 -1.336654 -1.9912478 -6.604086 -5.3097963 -5.2021127 3.090093 1.6402342 -7.1747704 -6.5599165 -3.2697394 6.0827684 1.4466159 2.4255433 -4.9538927 19.525494 -0.8265212 -0.5370102 -13.9561405 -0.61122906 -3.2678108 5.1235914 8.695144	Neoline is a diterpene alkaloid with formula C24H39NO6 that is isolated from several Aconitum species. It has a role as a plant metabolite. It is a bridged compound, a polyether, a diterpene alkaloid, a secondary alcohol, an organic heteropolycyclic compound, a tertiary alcohol, a tertiary amino compound and a triol. It derives from a hydride of an aconitane.
439260	-1.8211045 2.5754824 -0.8772378 -2.171492 1.3040528 -4.332825 -3.2381492 1.6214676 -1.9387641 0.8850221 3.8932872 -4.654414 0.455572 4.140141 2.5104663 1.3654573 1.1692828 -0.24126776 -7.075473 2.519941 -2.7365572 -3.955226 -0.25408268 -3.9334533 0.64495826 0.5508972 -0.057380803 4.4978895 -1.4268291 -1.8309461 0.22879699 -1.8952687 1.3788798 2.502474 0.89267045 2.373961 -0.54433566 2.0772843 -0.72093177 -0.17852953 -1.9400593 -0.3092599 0.08242473 -2.3012583 -0.7603842 -1.0133809 3.4803867 -0.6344129 0.46980768 5.5356236 2.6316733 0.98109555 1.0195051 0.6450465 -1.2573384 0.7840246 -1.6312606 -0.7247621 -0.6835143 -1.6076753 -2.6269464 -1.8249874 1.4961355 1.7627511 -0.32264593 -0.74605596 1.0132045 0.41154927 -1.6945305 2.624096 2.0827851 1.6253283 -0.8340633 1.099939 -2.0660605 -1.6866133 -2.6747327 4.847366 3.6611662 4.506761 -0.58252555 -1.894619 0.14353217 0.0688204 0.6552634 -2.3172998 0.96726525 -0.41301376 6.5128555 -0.87952864 -1.1105276 -3.77875 -0.9212363 1.0085111 0.5490573 1.7449956 -0.054193567 -0.0021796525 -3.5889502 1.1115264 1.6428198 -2.4287643 -4.1653204 -2.1048908 2.8555322 0.11448641 -1.3407081 -0.5811097 1.0192337 -0.6857492 -2.809273 -2.8654826 -2.1163623 0.08882788 4.4682145 -2.7098176 0.80317414 -0.49907553 0.44141528 3.3039505 1.1901796 0.88722485 -4.7993298 -0.9702033 3.0600278 -3.159238 2.3934498 3.8536751 -2.329543 0.61926067 2.1152012 0.472772 -3.807092 -0.14990848 4.1576867 1.8337194 -2.719949 -1.9371701 3.4085772 1.827233 -2.4438162 -0.48816308 -0.320786 2.500438 5.829997 -4.871361 -1.2806306 1.7419189 -4.3170156 1.5246527 4.355401 -1.2827283 -6.7483287 2.1404352 -1.5001029 2.4295974 4.40336 1.793431 -0.247118 -3.6526477 -0.83870167 -0.22175008 -0.698048 -3.0360904 3.4256752 -1.0395389 6.4942684 1.9388454 -0.04883168 -2.005309 -1.1020018 1.14713 3.0937355 -1.5783701 0.6203429 -1.0011594 3.39933 0.54367214 -3.8830357 -0.9199926 2.3111098 -1.7243973 -5.054726 -1.5239742 3.0286171 0.4334886 -2.1049867 0.63145727 0.5096227 1.6473578 3.506738 1.0387211 0.15578178 -0.8753606 -3.870111 0.8836159 2.292377 0.032359153 -0.24638411 -1.3413843 0.10977419 -4.2776027 2.5279093 1.7345763 0.6785832 -1.286699 -1.0283225 -0.87399894 2.7292798 0.9321562 0.09264813 2.576978 -0.30929288 -0.55332637 0.7194696 0.963748 -1.9907839 2.063151 0.13427414 -2.243005 1.5244652 -3.2014272 -1.9045063 0.25441304 -5.464531 -1.1762371 1.581692 -0.5464135 -0.51464707 -0.81609845 2.0731587 4.6210423 0.39490047 -1.0483125 -1.0715305 0.23542531 0.0045564175 0.91616213 -0.4763913 -1.8263123 0.28223792 -1.5427375 -0.95979905 -0.20487946 2.556977 -1.1011462 -0.4427574 -0.5629341 -1.3464775 1.7994984 1.5683312 3.8273733 0.81911683 1.6885912 -1.9892801 -0.7084319 1.2262646 -4.3092937 0.5292449 -1.2126309 0.43445876 -2.4384384 -1.8069453 0.96923697 -1.7953483 0.19166888 1.7033324 0.6242389 1.9491704 1.5758089 1.2086251 -0.82527614 -1.4951336 3.8096209 5.6519294 -0.5152111 1.6282445 1.2711058 1.2599071 0.19508705 -4.088669 -4.4530134 -2.0530195 2.486018 4.503705 -3.043251 1.1484092 0.8569932 3.6558895 0.2513098 1.2137103 0.30216172 3.8809266 -1.9641175 0.37104785 -4.060044 1.1206203 -1.0764534 1.4859347 1.7491348	(R)-noradrenaline is the R-enantiomer of noradrenaline. It has a role as a vasoconstrictor agent, an alpha-adrenergic agonist, a sympathomimetic agent, a mouse metabolite and a neurotransmitter. It is a conjugate base of a (R)-noradrenaline(1+). It is an enantiomer of a (S)-noradrenaline.
72715848	5.8276906 22.674055 3.8293536 -9.987183 7.8315587 -28.461872 -2.6112518 18.751207 3.4911418 14.134638 15.337085 -19.188776 -1.9049495 6.5942416 4.627023 -10.027459 6.5267797 1.5743272 -38.08857 15.169098 -22.836496 -20.657747 -19.050295 -23.603626 -17.412352 10.966031 5.29428 21.685453 -10.321793 -16.798807 0.096099734 -2.557582 3.623915 19.758392 21.83579 11.510602 1.0122863 26.721247 -1.2843331 7.90202 -14.8908415 -2.3269944 -5.562694 -8.358914 -25.661797 -0.25018227 5.4436474 2.6862414 -2.9312277 14.820246 23.340994 2.2154498 14.823285 14.26345 21.03282 -8.567253 3.994156 -0.56736606 -7.253096 -15.241462 4.116693 -18.962233 13.542507 23.126665 -3.0351915 -0.8282513 6.1133685 1.3880271 6.8013935 3.5207705 1.2857844 8.185581 -23.278261 13.128885 -2.3000236 2.5400727 -18.456785 12.135149 6.3529873 7.9959702 -13.084114 -11.712341 -0.5856432 12.548301 3.8962045 -4.5070224 14.165974 9.249446 22.482199 -12.666673 -3.824831 1.6295227 9.974901 4.0581865 -5.251217 -0.93766403 14.388268 -3.7402928 7.5041075 6.6876254 13.385295 11.326065 -15.443208 -4.1147885 -5.083516 -0.06554481 0.5651882 2.1556494 8.899325 26.599646 -20.296638 -1.3004937 -16.516323 -3.1609192 14.391411 -4.4187813 -3.0179307 4.875696 15.551931 18.80975 22.1747 1.616444 -30.338589 -1.2823218 12.156716 -27.510897 32.256798 21.129217 -4.9602027 22.606394 19.391094 -2.2236025 -20.14942 21.26894 30.689184 -2.1365438 9.368508 2.1881702 35.95857 14.910245 -5.971965 -5.22759 4.840782 20.338343 34.137276 -31.484587 -9.99705 31.663973 -28.21782 5.549022 18.725582 -0.51723623 -28.052355 6.108722 -10.558847 8.567827 24.988539 27.011795 32.01498 -12.068173 -20.291023 2.145763 -25.121122 -13.896487 11.997229 -11.286458 35.46276 16.171862 -17.867956 1.6759905 8.3709955 16.247604 12.884883 -6.3621287 0.013022885 -6.612271 32.819447 12.855942 -9.704664 -12.048336 3.0466037 -3.3619711 -10.687307 -0.5269793 20.115572 5.1108937 -4.0910854 -3.8748827 6.6751833 4.0576944 18.749567 18.834652 1.7526375 -5.563782 -6.0484014 9.156704 3.953641 0.79220605 0.40916565 -2.0850513 -12.988556 -10.935091 14.439754 18.537363 4.05489 -1.9530184 3.2839937 -3.3457572 12.8830385 14.181206 3.8846111 4.933892 2.8466368 -1.5849625 1.9441731 11.070297 -11.345301 7.1652794 18.313118 -4.0676394 -5.659635 -4.793254 -10.682982 11.908655 -27.241373 -9.199491 -9.002876 4.2905264 -2.7502542 3.1418746 -0.355626 13.785795 -11.050798 -7.9479527 -0.043166637 2.0378199 24.30293 -3.012339 -6.6913753 -4.8478255 5.63436 -1.5944242 -0.29913905 -6.6463127 15.381459 -1.2921727 1.851013 -10.835795 -6.896952 1.9699718 18.966343 7.9592085 3.6603925 3.0077581 -3.0017226 6.5448494 8.991555 -25.16553 -9.110184 -4.5486593 -2.541264 -14.030939 -3.864604 -4.7507463 8.868113 -3.5988922 9.762127 -1.6644459 13.163487 -9.376413 -3.293504 4.622743 13.633492 -0.41316676 23.578712 12.355226 -6.9549575 -16.678951 2.55249 -0.7217331 -2.4473274 -6.611746 -8.048177 -1.0939019 17.271732 -8.908815 0.49761754 -6.047 13.140533 -3.4559202 19.21795 -4.2258396 18.831951 -6.806294 3.3475015 -23.365837 1.0384817 7.652408 10.818089 11.129595	(3S)-hydroxyhexadecanedioyl-CoA is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (3S)-hydroxyhexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a (3S)-hydroxyhexadecanedioyl-CoA(5-).
124081804	-1.030884 5.695062 -2.3733013 -7.403493 0.49345067 -11.036829 -1.2965318 5.003661 -5.5669265 3.7560802 4.3282857 -8.222064 0.9132921 -2.1087148 -0.04775247 -5.838133 2.084542 0.10290414 -10.531468 6.33893 -8.222849 -9.57245 -2.586461 -9.340861 -2.2497134 4.716921 2.9763222 3.529304 -5.317283 -9.81574 -2.0243788 -2.7821198 3.2417755 9.494585 3.4832826 7.8051305 -1.8055475 6.7703595 -2.034428 9.779609 -6.2768955 1.2916937 3.1240454 -2.637669 -10.578705 -0.116136745 2.6047242 1.4367154 -4.5146093 5.5525203 6.8546844 2.800755 3.667984 5.174283 2.6342454 1.6562084 1.7040461 -0.32159984 -1.9766246 -2.921973 1.3967738 -4.886698 5.4323473 8.047462 -6.6911254 3.8280768 2.9459429 4.4423623 -1.9844778 1.1990176 -1.3394722 7.947715 -10.0124855 -1.5464511 -3.2906804 -5.071703 -5.3119984 2.0347083 2.6694188 9.955897 -4.8054695 -6.8563128 -2.0130768 7.636318 3.9569166 -3.3378477 1.1151668 3.2876341 8.389483 -0.40399522 -2.0642262 -1.7377204 -2.170994 7.701488 -0.68395084 3.6008184 0.7409884 0.18317893 -7.6542997 0.8785293 3.4640694 -2.9525125 -5.3226385 -4.049918 3.016509 -0.98650736 -3.2171574 -4.070711 -1.0930265 7.450278 -5.48798 -3.6834552 -8.592448 -2.1169975 4.6176925 -5.211727 6.6948276 4.211454 0.81653833 9.571176 3.7951388 -1.0323293 -7.9984245 -1.8143264 8.934852 -11.483449 11.310082 8.327442 0.81539625 4.644479 10.7309475 0.048192106 -8.575066 8.206683 10.630523 -0.43687272 -2.7982855 -2.3562543 13.458585 2.5282423 -4.1723843 -0.3088253 2.0896833 7.4341507 15.377256 -13.586068 -5.8155255 8.361152 -8.498299 2.2427497 6.7595725 -4.679258 -8.283486 3.3384547 -1.9617251 -0.0023742756 10.820549 4.8071637 9.022357 -9.021092 -8.836975 -0.6725299 -7.2274117 -4.9941797 2.2286358 -5.5851364 17.958244 7.627378 -6.817153 -3.1183376 -2.049584 5.21908 6.3979397 1.530215 -0.016513795 -6.3587875 13.689302 9.3123255 -12.914891 -10.590186 8.453243 -2.1309223 -8.740196 1.070195 8.411255 3.439173 -7.043544 2.1785293 2.8058043 3.2097821 13.985466 5.7924037 2.3482711 -6.1402645 -3.629268 -0.29786682 6.252466 4.3028336 1.0825082 -3.0072696 -5.739672 -7.1698985 4.4070673 7.725968 -2.0246603 -2.7385228 6.1386557 1.9150003 6.175244 5.4825625 2.965547 4.0988526 2.0730472 -1.8079088 7.851131 3.9797628 -9.852547 -0.22110876 4.1378636 -1.5338314 2.230493 -1.1424171 -7.6381536 0.6571906 -13.956183 -0.67056537 -1.1072809 3.462317 -6.1241236 4.2742667 0.7639437 8.00051 -6.275326 -4.545758 0.5564962 2.148755 2.9456084 -0.78236616 -1.261578 -2.1155994 2.941132 -1.4915124 -2.3070478 0.8406596 -0.40836048 -5.610883 1.7831545 -1.727789 -6.5759974 2.8392963 9.009345 6.173338 -3.3208942 1.413331 -4.974715 2.9365268 9.889542 -6.406111 1.7907741 -4.898309 -2.3527014 -7.866231 -6.3942757 0.5713657 -1.5752958 -3.3775887 4.2514715 4.008631 8.613927 -2.169839 -1.8552401 0.06986806 4.0113893 9.8659525 9.823159 -2.6465652 -1.3088504 2.5496857 -3.6472225 -3.090589 -8.793115 -3.9362397 -1.6691518 4.67278 8.299834 -3.092992 1.9284296 4.263891 8.3725395 -0.68395066 14.76406 -5.3072305 8.988595 -1.9354277 -2.8993247 -12.325366 2.9007397 1.2190647 7.5607467 5.940993	Benzylpenicilloyl-L-lysine is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin (penicillin G) by the epsilon-amino group of the L-lysine molecule. It contains a benzylpenicilloyl group. It derives from a benzylpenicillin.
9812294	1.1857879 19.462337 9.0575285 -16.011587 0.16099775 -34.02292 -4.107607 7.9482136 2.3957481 10.932652 12.608777 -19.34479 -8.971122 1.196618 2.6887553 -7.6611347 5.2657633 -0.50044084 -45.790215 14.636919 -17.804586 -28.69814 -14.54449 -29.034678 -14.629263 17.293736 7.747875 22.447588 -8.401777 -18.589594 6.873201 -14.876194 -0.13835043 22.612621 32.27141 12.874875 -15.078705 35.796173 -3.7909818 12.776741 -17.939396 -9.661067 -0.12747636 -2.9910698 -21.22402 -0.18458961 -5.984817 15.862352 -6.6074877 36.39895 23.081314 3.8671117 22.235037 12.63643 24.723473 -9.193252 0.7142087 14.88823 -2.7735622 -9.926777 4.7365646 -29.108747 6.2736244 32.24804 1.2493556 -0.6501893 8.229185 1.5263178 4.4704404 -12.760232 0.45162237 3.396539 -22.29556 13.096367 -4.199149 -4.9473305 -21.584503 23.295757 2.5415413 7.87061 -25.1251 -13.24318 -4.1193786 17.586086 12.30739 -7.0572014 16.152132 9.346871 32.68488 -12.463371 4.374249 8.521848 8.228311 3.264049 -0.44025707 -1.3213764 12.157332 3.072999 4.4742413 7.831201 22.633232 5.9222054 -25.97154 -5.010007 -2.1660159 11.615935 -2.9590878 7.5056477 6.887449 23.18653 -17.856802 13.101635 -10.931769 -5.9804735 22.149435 -13.945489 -11.539818 15.735822 23.922934 26.413435 28.991182 11.953479 -26.18524 -4.85969 18.136469 -47.138435 30.893824 32.320614 -13.83851 21.078651 18.94013 -2.7624946 -25.963686 27.329937 39.5286 -2.7577713 11.398248 0.3493721 46.51677 14.840479 -20.539097 0.82108545 6.233776 16.123829 45.51067 -39.66744 -18.452415 38.465015 -27.964806 3.8285491 12.523197 6.366519 -25.672216 11.181406 -5.9755387 12.579536 32.74736 31.705513 48.919334 -8.156218 -39.25073 3.2283266 -20.778252 -14.203495 19.067877 -1.2224662 45.046253 23.01035 -22.217207 13.393796 15.077787 29.618149 8.930213 -3.8047786 -10.326128 0.5879976 45.50506 29.09613 -27.117252 -26.726025 -10.807863 3.3908184 -23.181889 7.235776 15.752287 6.341015 -0.8263148 -7.4653263 16.088217 15.548584 15.066291 29.235855 -0.46039152 3.3807182 2.2481387 12.790062 8.301149 13.95165 13.639628 3.9311492 -9.294694 -0.617056 13.3699665 21.848934 10.985112 -14.919017 0.8153874 -1.1802796 1.5435933 9.875829 -0.72539264 -4.564288 0.1859685 -19.155355 -3.301801 9.879305 -15.977444 -4.687436 22.448524 -12.564709 -6.895806 11.273255 -10.420513 21.777245 -39.404743 -6.489495 -21.1191 7.9694157 -8.881875 22.354973 1.1407592 6.8292475 -7.211824 -7.1102505 2.299329 -0.8335501 30.073244 1.5509653 -27.819818 -10.114044 -3.3797743 -6.775203 4.966062 -8.304814 18.707153 7.771388 2.7666206 -12.772138 -12.000742 12.645318 17.64822 3.5480714 -8.696029 12.85634 10.110235 1.9769231 13.092547 -28.162577 -19.027283 -2.613469 -4.577123 -18.740154 1.4531173 -8.327301 12.240764 -5.2902274 12.436792 -3.8052337 27.712997 -11.738711 -6.4148617 -4.6032586 -0.64952815 5.7847085 21.669523 37.689888 -10.191141 -14.108265 19.97492 0.9828205 -9.258597 -1.3440644 -1.0492815 -1.0517771 29.325323 -2.8149917 -6.628066 -3.7471695 26.831347 13.262474 23.45383 -6.894767 35.716167 -5.9736376 8.952931 -33.882362 4.103283 -5.782458 19.218775 14.814902	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0) is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid. It is a conjugate acid of an alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(1-).
23584824	-5.284634 8.754023 -10.37124 1.4218377 -2.934189 -12.285235 -7.915177 3.4318225 -1.5475631 6.199562 2.170189 -9.577428 -0.7588821 21.669336 3.6861308 -0.86981547 11.7516575 4.710906 -20.958609 7.9820647 -11.730504 -11.171812 -5.94994 -8.583086 -5.004342 1.4215932 -2.2062836 16.794006 -4.4906907 -7.6719313 -1.537558 -5.262074 6.956294 8.998695 11.231642 5.1928926 1.7311379 0.5568804 -8.588379 -1.8347261 -1.3192712 4.164238 3.2504165 -8.432969 -4.41076 -8.307468 10.97763 -1.0233345 3.9038022 8.682603 9.395848 -5.5263724 9.750659 4.2278247 -1.7184755 1.1192484 -7.87563 -5.580717 -8.39797 1.3844527 -1.6996814 2.656143 -2.9753 9.141426 -4.109772 0.04538095 3.2394845 10.961489 1.7410743 -0.73036927 -1.3245156 6.109983 -8.022508 -2.9398808 2.6403728 -8.817823 -12.197984 17.739788 14.828927 14.889817 0.57552886 -6.995732 5.952116 7.8591166 -1.7187873 -4.1114483 7.4714174 -7.411372 17.341105 -11.11524 -2.5483365 -6.46511 0.31882775 1.4429824 -6.8159738 9.738982 -1.6579405 3.1933775 -4.8262973 -3.611979 -1.9168518 -13.24044 -16.16579 -3.1401255 16.09307 4.193409 0.99408954 -10.113778 -2.4606478 9.058121 -9.353695 -8.644154 -9.826427 -6.732421 17.245495 -10.048851 8.05866 0.22186816 9.392894 13.056976 4.6662354 -0.7397184 -13.633326 -5.1848946 18.583654 -19.582064 20.475904 7.161541 -3.086926 12.107002 12.172023 -3.4728975 -18.340723 8.320097 22.717224 7.110104 4.644275 -3.25748 7.121263 17.446669 -4.335827 -4.468635 -1.8365445 11.286209 16.589373 -3.21705 -3.9266841 10.333252 -15.396684 0.34666428 10.797964 -5.88031 -31.93582 2.5663779 -3.0337124 -7.1155534 16.425165 1.3193245 4.6516 -16.228176 -7.441903 5.6076555 -15.065703 -5.7498856 4.956644 -6.329269 20.578617 11.99614 -9.403979 -11.199139 -1.513829 8.918154 11.845694 -3.4962802 0.8263377 -10.053901 4.3249803 8.779646 -5.5765815 7.374788 6.775905 -1.2715292 -11.1314125 -8.092468 9.378454 -12.082163 -9.196307 8.59218 3.216104 -1.1408825 13.688014 3.470894 3.1956322 -1.9731879 -6.763206 2.095688 6.2071476 -3.182064 -2.0793574 3.2890012 3.4442744 -18.09585 8.073846 10.525764 3.9452395 6.830888 0.87924635 -7.8785973 6.7176623 3.995663 3.5070097 9.411523 4.9880667 -1.4002314 7.8860636 5.1011763 3.2742052 1.3543127 -7.59571 -6.0618567 6.8381753 -20.19855 -8.246949 -3.66298 -14.642331 -7.1339684 3.796172 -8.287745 0.4714328 -7.1363273 4.2512197 8.778902 9.902431 -1.2778184 -3.5412374 -2.8613727 2.4226835 0.10559645 1.0472885 -4.938071 0.100644305 -13.562461 -9.415257 1.4376738 -0.07240489 -5.31498 5.323056 2.005166 -3.0215406 -1.4166341 12.38725 12.096341 0.63176286 4.9671187 -6.913551 3.9410722 12.1119 -14.315782 0.98352784 -6.18656 -6.771323 -4.8521886 -17.292524 -0.07263639 -18.763176 -0.3729272 -0.33897728 0.8504648 7.204088 9.244816 4.996225 -9.697569 -1.4315317 14.938332 13.961796 -9.585272 5.6783414 7.3702173 -3.8931825 -7.8618813 -23.895775 -11.446686 -11.346095 13.511563 8.065897 -13.280301 -3.368459 -1.2734082 18.332039 2.815203 -2.9132845 -5.125787 20.923494 -5.50073 -0.46617264 -11.491618 6.3827715 -4.0531807 -0.8586852 7.172345	Jaspamide G is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and an aldehyde.
86289906	-2.0753708 25.059645 -1.2081739 -36.423485 3.5012288 -46.251583 -16.965803 16.813631 -21.878153 6.3957705 21.058502 -34.85105 4.803633 1.4788616 1.0029682 -17.903437 6.2438307 0.2927994 -35.392826 24.45176 -36.058987 -18.445827 -19.611868 -34.890984 -13.145755 7.426199 19.501108 30.243921 -20.528687 -30.57794 -1.2787923 -15.332999 3.7655773 25.583447 14.065406 15.878822 2.3554227 17.827047 1.0517032 34.192516 -13.162714 -2.7112885 1.0122052 -2.9276166 -41.06418 -8.544685 11.570199 5.505895 -9.98743 26.847631 28.205076 11.1127825 6.0715146 19.537727 15.88198 -8.0131645 13.143747 -2.1011786 -14.637423 -9.947417 -5.669466 -14.120895 24.62355 16.730429 -27.131897 19.980833 11.203194 11.774003 -1.2508442 7.295667 0.8403709 29.183552 -31.069073 -1.2720449 -16.794668 -2.3211482 -25.007132 3.1615038 13.936588 39.627598 -28.625114 -19.017237 -11.483034 28.893353 17.195312 -18.36061 8.406152 11.077911 31.186884 -3.3031845 -5.881767 -2.3434682 -9.775755 20.699825 -5.716359 9.502138 -3.1748579 -3.6745305 -32.0588 7.2446785 3.055921 1.1129453 -28.750769 -20.94266 12.419757 -14.212054 -8.613184 -11.780361 -5.9793825 31.54149 -22.636986 -27.893127 -26.294954 9.367131 18.437067 -20.865875 18.795557 21.871649 14.758691 33.414833 12.197615 -3.3795035 -25.12606 0.4656039 31.37029 -38.93303 47.621044 45.04067 3.1661336 16.356249 52.956432 4.1180706 -40.732697 35.805096 34.23291 -4.979015 -12.229744 -15.309488 46.17836 13.552226 -8.2099495 -15.387433 11.597123 34.40437 46.211304 -44.508118 -7.0679007 22.326159 -38.180878 4.3210692 19.53008 -5.404507 -35.6056 9.870921 -7.7006044 -8.121044 29.087084 13.854583 29.44433 -27.234554 -40.259235 2.056634 -24.067616 -35.21798 12.517569 -38.14308 55.624657 19.305197 -20.998486 -6.1518545 -22.386992 15.250399 19.28516 1.7525873 4.363131 -21.89735 40.765114 38.106777 -48.020298 -48.984962 42.004814 -7.6523256 -20.84023 13.808096 33.039577 8.040038 -22.534876 11.719 9.335425 26.898542 48.67218 22.60037 8.755003 -25.198412 -24.967272 3.0901103 16.098608 9.439898 5.3180227 -8.518355 -8.891006 -36.262367 11.472543 21.613554 -4.66701 -3.3479733 25.279545 14.124462 27.597435 27.911798 6.797808 12.396819 5.093639 -3.8678708 22.128431 17.951601 -33.08146 -0.23606029 6.8921824 -1.774688 10.838969 -3.4001138 -26.544403 0.39519757 -45.64017 4.233809 -0.9964331 1.0103726 -23.798826 15.772241 -1.4028804 13.517703 -26.801281 -15.156497 11.829871 13.965667 16.71077 0.91452956 0.88414633 5.033247 18.653692 -5.412421 -12.758614 -7.6164784 5.6792936 -22.341549 3.8688257 -0.6491002 -25.242863 16.405193 36.398064 23.756836 2.579617 13.718591 -24.109682 6.726874 36.978935 -24.787727 11.120229 -16.40141 3.8871691 -26.184855 -18.64145 4.7803626 -6.2072544 1.9319792 9.864935 19.102257 29.80848 -6.660414 -5.976755 -1.6476429 12.05516 35.646095 46.214012 -20.939518 2.5348547 8.742802 -18.061596 -12.592484 -31.54608 -10.670797 -14.61549 21.271051 30.107836 -10.147258 7.570567 2.018606 21.526918 -14.124067 43.714336 -1.1907768 30.486115 -19.099476 -7.163 -28.6584 8.0462055 0.31380075 18.60693 16.972717	WHWLQLKPGQPMY is a thirteen-membered polypeptide comprising the sequence Trp-His-Trp-Leu-Gln-Leu-Lys-Pro-Gly-Gln-Pro-Met-Tyr. Corresponds to the P01149[90-102] fragment of mating factor alpha-1 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has a role as a Saccharomyces cerevisiae metabolite.
86289779	2.0102546 3.774215 1.3398278 -4.323021 -0.13428387 -8.0910425 -2.2140508 2.6012325 0.40516287 4.0856667 3.7825186 -4.626109 -1.5439034 2.148048 1.3240869 -0.6183913 3.2884731 1.1252139 -13.829778 4.1260705 -4.418334 -8.269384 -3.0488687 -9.453196 -5.773728 4.73287 1.311992 9.928991 -2.8425074 -4.7200418 0.7788782 -2.610948 0.3237827 6.138467 11.378786 4.2106543 -3.2482917 10.732996 -2.010719 2.9867454 -4.9767575 -3.0158432 0.26468188 -0.57008296 -5.235973 0.02831638 -0.95294327 1.8693323 -0.4655239 8.828258 5.8234515 -0.056663692 5.680217 1.7438986 6.1211042 -2.7500532 -1.446887 3.8477836 0.046311997 -2.0340538 0.2690209 -6.56061 0.111180894 9.908162 0.7446492 -0.75250596 1.0822141 1.5785679 2.9145381 -5.813993 1.2248257 1.3162091 -6.8585596 4.5891423 -0.77841085 -1.8576121 -7.491719 8.233481 2.002925 3.3908024 -8.337443 -3.4771094 -0.057398595 5.407435 2.9977374 -2.707112 1.51226 0.76146114 9.348534 -4.957981 0.60447586 2.819498 4.3173304 0.07384079 -1.4363966 -2.107532 2.2543008 -1.3854195 2.1933467 1.7751886 5.974671 0.937516 -6.374587 -1.7506504 -0.14684352 5.4439726 -1.2226282 -0.64281297 1.9800951 7.217248 -5.322991 3.434123 -3.5569167 -2.1700242 6.267001 -4.237131 -2.9108465 5.1868954 6.6778884 7.6104507 9.032314 2.3154082 -5.2011666 -2.158757 4.7018228 -15.742182 9.401353 8.070972 -6.0390587 5.9475307 5.0954003 -3.8424695 -8.370632 7.313383 10.411057 0.3999376 4.6285586 0.6865314 11.602849 5.8580647 -5.3449593 1.0462757 0.3273 3.7773445 11.323306 -10.893415 -6.8017197 12.027107 -8.628291 1.1060681 3.4686036 1.3121073 -6.156545 2.0375187 -2.6760337 3.868265 8.361748 8.412041 13.770639 -3.4413843 -12.273156 1.9263102 -4.8304334 -3.69266 4.616228 -0.07112403 11.26462 9.678453 -6.3829412 3.025874 4.7360077 8.907276 1.0114939 0.28403246 -2.4104815 -0.3132923 11.756453 6.3611755 -7.1944513 -5.98489 -1.4289929 0.29917002 -7.452177 0.69959927 4.6098585 1.5627141 -1.9689221 -2.8498516 2.7661922 4.1176157 4.564781 9.246103 0.4434774 0.13669243 1.0050715 4.362472 2.9532433 3.2841763 4.508805 2.5875778 -3.252851 0.47802356 4.2900333 6.292808 2.6704144 -4.7505984 -0.034458578 -1.4573791 -0.05084894 1.7423387 -1.1940804 -0.714806 0.0819227 -7.3971596 0.31828916 1.8736919 -2.6398835 -2.4353182 4.559583 -3.7715876 -2.1024852 3.894009 -4.1822844 5.3529134 -10.829909 -0.7526196 -6.917145 1.5466797 -1.0715085 4.5344214 1.330867 2.0736303 -1.3559022 -1.6736357 -1.5036058 -0.1301184 9.500036 -0.5391955 -7.6609125 -3.4786377 -2.4359574 -2.2805693 0.36962223 -0.88128614 4.1395965 2.7212417 1.1169977 -2.4274952 -2.9459622 2.509377 5.583853 0.8091539 -2.384147 3.3947952 2.5702753 0.32304442 5.392336 -8.875548 -5.3564525 -1.581855 -2.6570983 -4.6105723 -1.3745818 -2.9089296 2.5142655 -1.1800185 4.5107646 -3.014218 6.489098 -2.3121188 -3.4088416 -1.7215669 1.5208163 0.9997703 4.2818365 10.01394 -2.6605253 -4.6291537 4.106487 -1.0287048 -3.9817333 -0.73863155 -0.22883032 -1.0520555 5.137901 -1.492261 -1.6242224 -2.6555521 7.4189467 4.6384726 3.8380988 -2.249764 8.494016 -0.9660895 2.3332148 -8.134448 2.492615 -1.4005185 4.301709 4.777913	Oscr#19 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-12-hydroxydodec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-12-hydroxydodec-2-enoic acid. It is a conjugate acid of an oscr#19(1-).
10628686	4.491563 14.435958 6.41546 -10.913744 -0.12488967 -16.534302 -8.146328 4.958619 -6.049128 10.390325 14.701095 -11.787049 2.1521475 1.1541 1.846947 -7.0559616 7.030886 7.7084284 -26.993647 5.2448287 -6.0711546 -8.576493 -2.0745196 -19.257532 -10.592449 9.806624 2.2847092 19.287567 -8.590643 -12.545952 1.7267803 -9.373795 -3.8574688 11.639773 24.527422 10.485155 -5.8411736 22.31239 -0.24257597 9.773925 -5.0655875 -13.075448 -3.4898813 -4.947203 -16.41365 2.8811564 -2.3136618 8.081377 -3.7715874 17.638151 15.8970995 7.03709 14.906819 8.655606 12.216564 -10.439294 -1.5468235 3.014214 -1.2132955 -6.947708 -0.18229723 -19.575972 -0.044951193 22.65958 4.678165 1.919477 3.4855716 -0.8940685 8.884396 -12.152632 3.627708 0.41725096 -11.939507 8.5007515 -3.2191112 1.042752 -11.472465 17.916069 4.7526007 5.1588287 -12.0697975 -3.1128738 0.41929847 15.458051 5.519058 -0.99545246 6.253088 4.9382334 22.581442 -15.308399 4.166564 6.482869 12.123129 -2.4337785 -2.0127666 -4.1883736 6.065469 1.7362577 7.5588274 6.9415293 11.549993 4.375422 -13.993611 -2.1302261 -10.782924 10.316134 1.2888929 0.85676277 6.9543314 15.172029 -9.846334 6.6470966 -14.665672 -6.6035504 5.3640747 -0.84829485 -11.326817 11.245496 15.103982 17.108467 25.224125 3.7925463 -5.6693974 -1.9523736 13.489596 -37.203236 20.275188 24.399557 -7.9555497 19.065754 17.427322 -10.137564 -11.509438 12.450569 22.730371 -3.2355983 7.5941744 2.1498544 26.476707 10.724893 -12.192465 1.0522114 3.5206816 8.1961355 25.467802 -28.828718 -10.067979 23.222527 -19.704971 1.4198966 5.5738883 0.66991174 -18.209038 5.648406 -6.068145 7.525311 12.715126 20.182648 33.41882 -6.7018056 -26.642513 7.3370934 -8.712344 -11.497082 16.398294 0.26997563 19.438053 19.099834 -12.1392355 11.997163 9.097744 17.751083 0.8476534 3.0192606 -3.9256372 1.8904033 26.47572 11.398767 -17.273363 -15.260126 -2.8728247 4.307245 -11.930827 1.8633689 12.386995 4.520113 -2.9558098 -3.4427176 8.791476 11.686012 5.3475757 23.463253 0.29741064 0.4101162 2.7459939 7.789486 8.192621 10.362157 9.49335 5.036602 -6.287806 0.852681 7.379459 8.621211 6.666379 -10.028226 -0.059718154 -2.9187613 2.1771238 3.3355925 -7.3082986 0.49152508 6.614799 -17.80269 0.674176 -0.2631395 -4.846027 -7.4922056 16.829834 -8.957611 -7.120613 13.643881 -10.462903 12.157921 -30.579626 2.8619049 -15.097619 0.599605 -7.053179 10.77775 7.0139575 4.7313237 -3.816578 -9.528222 2.9078245 1.8236867 24.691912 -3.0099702 -16.859781 -7.872115 -4.704614 -3.700596 4.109228 -5.050333 6.233622 7.5298557 0.38994706 -4.1678715 -7.122186 17.090704 13.557727 1.201582 -4.848813 3.8576112 9.311756 -3.3979044 14.07715 -15.596552 -14.931832 -6.0059724 3.0005026 -11.547774 -2.0960097 -7.33033 9.040349 -0.5985552 8.197912 -5.894926 16.767673 -6.4200025 -8.308844 -4.4084334 1.6305418 4.7541 6.7967434 28.440367 -4.616273 -6.0796194 16.093187 -4.341052 -9.172405 3.5054674 -5.5258884 -0.7093861 18.056305 7.901132 0.53835785 -10.198783 16.108967 12.831987 12.878735 1.941484 18.060123 -2.4315224 10.303816 -12.544828 6.0958686 -0.9539478 6.6254416 7.78124	(2S)-1-O-(7Z,10Z)-hexadecadienoyl-2-O-(7Z,10Z)-hexadecadienoyl-3-O-beta-D-galactopyranosyl-sn-glycerol is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having two (7Z,10Z)-hexadecadienoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as a Daphnia pulex metabolite and an antineoplastic agent. It is a monosaccharide derivative and a beta-D-galactopyranosyl diglyceride.
3247059	6.4823394 4.276934 -2.2711103 -2.764207 -4.58835 -5.7622004 -6.5223765 -0.3043667 2.7228796 10.54136 6.7822113 -7.473821 -3.1348102 11.574486 3.1295059 0.0005773753 10.590543 -3.5226681 -10.060949 5.4669876 -7.8577776 -11.804786 -11.01328 -0.77249587 -10.579673 5.3117003 1.3995409 18.27604 -1.1296822 -8.423885 1.8714459 2.137205 -2.7329617 6.334176 12.9255085 -0.593014 -3.332035 4.9324865 -8.231082 -0.49329716 -5.3449783 2.588553 13.720038 -1.5899502 -2.0524247 -4.5365696 2.985941 -1.4460155 -1.3176146 7.2688837 5.229991 -5.230156 8.016602 -1.8425816 3.0558345 8.105123 1.0362478 7.863299 -1.0592185 -0.19861604 8.980335 -9.461329 -3.5215955 12.567221 -4.0441675 -4.456493 3.8753252 5.8149076 2.8383477 -4.9204082 -6.328272 2.2613714 -7.3073463 -1.2451649 6.337107 -6.430996 -1.8237162 10.926256 4.146543 4.620005 -3.1530526 -0.97922254 -0.9200652 9.080549 3.5691354 -7.6258893 6.1527567 -5.7172956 14.502396 -6.193553 5.0718846 -1.8009526 -2.4409425 1.178364 -2.2300687 6.8447504 -1.8061697 2.540706 -4.526341 -1.7835116 0.6837373 -11.214114 -9.724299 1.0382274 6.759833 6.185268 -8.264143 -8.2392645 -5.8118596 8.85727 -9.795303 3.668451 3.9766448 -0.81000924 7.892642 -6.7164006 -0.8999227 -1.2722763 6.375481 10.601452 5.0227118 4.2136545 -3.3057947 -1.5308348 8.73028 -13.921438 11.3819685 4.8314323 -6.421512 10.673816 5.329764 1.5073643 -10.270482 3.1246197 10.267644 2.3336709 6.1794815 5.5028925 10.032274 8.750153 -7.692366 0.6395288 0.45988807 5.9064584 0.6968335 -7.536146 -7.184004 6.00168 -6.546755 0.09429428 -4.821036 -3.7291493 -7.6486945 3.3547208 5.5750513 -3.4407437 6.6815233 6.2479706 8.369789 -4.745459 -7.96068 2.2128544 -7.189162 -6.4411106 -12.028938 -1.0693002 9.2000885 2.7372255 -6.38411 -2.8658803 -0.16158651 5.8516426 0.46421975 2.415649 -4.568328 -3.8093412 -0.41685134 11.280517 -2.917786 1.0049948 -3.8618367 7.729682 -8.40965 -1.1772156 6.7619424 1.5004692 -2.4151747 0.71407044 4.5612416 4.884932 7.4306173 8.377012 4.7273645 -6.3546057 3.968688 2.067849 8.211213 1.0534703 3.484215 4.5080385 4.1963487 0.06344283 7.8135767 10.174582 4.6050563 5.461272 3.9945323 -1.2368437 1.7927905 5.524273 -0.17025241 -2.4990656 -6.585058 -9.097889 1.6985872 2.9906766 1.9215268 -4.0310564 -1.2663429 0.084671594 6.3202934 -7.612661 -4.977638 1.3138984 -0.37329075 -8.351428 -4.903391 1.6542387 -0.0032330155 8.342173 -0.53392833 -1.4432931 5.7904744 -2.1021945 2.8756893 2.3860717 6.19862 0.8873251 -1.3196242 -11.302732 -6.1563854 -0.81790084 -5.286455 2.3833437 -5.4410844 0.031215966 -0.9122119 5.3803477 -3.0900092 -6.8833604 3.6229799 1.7117438 -3.1899226 4.184621 0.33646375 9.305777 7.072905 -4.5172005 -0.21077546 2.181254 -7.5134306 2.2713192 -5.3693285 0.928712 -5.0147753 -4.229699 2.2461698 -3.3348293 6.2412333 -1.8649244 -1.9652122 -3.1150322 -4.969748 7.4015684 9.418271 -1.2982903 -1.398885 -1.2638011 -1.7456695 -7.3401723 -10.936893 -2.921935 1.0413709 2.0257733 2.3356802 -8.953694 -14.749802 -1.330385 12.904335 5.9479856 3.876462 -1.3704442 15.32936 -0.1385872 -5.2916465 -14.110298 2.206038 -3.306097 2.1109502 6.3299756	24(S),25-epoxycholesterol is a 3beta-hydroxy-Delta(5)-steroid that is desmosterol in which the double bond at position 24-25 has been oxidised to the corresponding epoxide (the 24S diastereoisomer). It is an oxysterol agonist of the liver X receptor. It has a role as a liver X receptor agonist. It is a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid and an epoxy steroid. It derives from a desmosterol.
10409177	-0.97046924 2.4948936 -2.1113493 -5.6185484 -2.3759398 -4.810896 -6.3710546 5.434684 -0.3119129 4.274302 8.864034 -9.871798 0.94180167 13.728401 7.239852 -5.784781 8.278004 0.1532329 -15.541319 1.5894843 -3.52106 -9.854754 -2.1032395 -5.9865346 -1.0915891 0.31677395 -1.2657219 13.773008 -4.006305 -7.0267816 0.9695517 -1.5148045 4.75805 5.211372 5.059561 4.7182627 0.61604893 5.638222 -0.48044753 -2.6106577 0.40248996 1.1465235 1.7761205 -11.283186 0.7477813 -4.0358224 7.180812 -4.7926197 2.4406424 7.803099 7.6477637 -3.2950528 8.249866 6.4614573 0.80518234 3.021326 -6.276748 -5.480345 -3.9079106 -1.7372934 1.1738074 -5.431881 -3.5283794 6.7350144 -1.8923254 -0.4035603 3.2850137 2.9637938 3.0142493 2.297193 0.8395412 -2.1326566 -5.4135075 1.114727 -2.5012422 -3.1066267 -7.7275796 12.365291 8.325664 7.640316 -0.94756347 -3.2771933 1.3361562 2.0937948 1.6043574 -0.62502486 0.41465458 -3.6586342 11.450862 -4.745737 -2.9415812 -3.5871527 2.180981 -1.2334625 1.6323571 1.9690933 3.3447564 3.7529125 -1.7514746 -0.9685954 -1.2649856 -10.81479 -8.536547 -2.3524804 3.6399074 5.2550745 1.7833614 -8.541279 4.2575097 1.5923123 -6.087851 1.1827397 -6.4852633 -2.6475122 6.751349 -4.9760256 1.1209877 -1.722871 4.27361 11.763387 7.2279186 0.4616803 -0.98865336 -1.3075768 8.13875 -14.432601 9.663742 5.350319 -4.065043 6.7581134 5.5812798 0.2547847 -9.333849 5.1947927 13.115322 4.6301565 -1.196884 -0.8818401 7.6457653 12.20471 -5.874781 -1.7310361 -3.8236084 5.5513315 10.580179 -12.946382 -2.3573842 2.9118226 -12.060495 -0.928176 4.7190003 -2.917171 -17.28472 4.686143 -1.4861878 -0.9549212 6.4255195 4.38227 6.344292 -10.992819 -6.3214674 2.4423797 -1.9260234 -7.663661 8.268253 -1.544144 11.447874 9.628672 -6.238063 -2.9319634 2.6179597 6.935232 4.8398294 -0.5528175 -1.949012 -4.280051 5.821244 4.0093446 -4.9635615 0.67634964 4.121292 0.012136668 -9.984872 -4.0551195 4.725899 0.01304625 -9.110319 5.453967 0.7402518 1.5269827 5.6165705 2.0916955 0.296801 -0.5903343 -2.0530653 -3.8734374 4.8971457 -2.0587769 -0.47849563 0.47153723 -0.4162106 -6.561618 2.1763406 7.176602 -2.8820996 -0.050095588 0.46969056 -3.213865 5.364783 2.9385328 -4.366063 6.414778 1.191411 -5.4327545 4.24128 1.1207974 0.166147 4.5054655 -0.19511852 -2.7697206 2.9427776 -7.0117755 -8.73627 -1.6880283 -8.238495 0.13603666 7.103757 -3.1342168 3.3519056 -3.5867836 5.0392194 10.578079 3.393086 -5.5693507 -2.3223515 -0.7681538 0.23573834 0.42888543 -1.9313987 -6.3548946 1.0151289 -3.8913176 -7.7498255 -0.22930378 -0.348205 -1.2068827 4.7119617 0.7826307 -5.972042 0.47873402 2.1500692 5.311004 4.1987963 0.08997187 -3.3732467 0.39333528 5.494771 -5.643821 -0.2985331 -9.275901 -2.2537038 -6.948724 -5.3195605 6.754457 -7.09704 2.3228664 -2.1661248 0.95579016 1.3655038 4.8830023 1.9920762 -5.638476 1.556809 10.266819 10.800299 -2.0415797 3.4948754 8.100174 1.983729 -1.100258 -14.359634 -3.5230372 -7.2765055 8.684712 6.42212 -4.716854 0.23820409 -0.517726 12.42808 3.8513236 4.1946974 2.0043712 11.090865 -1.4465683 1.3143835 -8.378467 2.9142208 0.11228332 1.401142 6.628902	Fukanefuromarin G is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by methoxy group at position 7, methyl group at positions 2 and 3 (relatively trans configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.
6884	-2.60744 1.633996 -2.237959 -1.1747702 1.2623476 -2.5743065 -6.197319 -1.601676 -0.18680654 -2.8609402 5.163641 -3.623649 -1.1988735 4.601985 1.7569568 2.0509393 1.5772239 -0.55176336 -8.613814 4.0820503 -3.1373508 -2.6675432 2.1614738 -2.4638486 -0.2376706 0.1487661 -2.2354028 4.2576804 1.0951648 -1.7039824 -0.8225446 -2.6933572 5.333467 4.655424 -0.39174584 4.581203 1.2018404 0.5578725 1.4490461 -2.0755317 -2.189357 -1.1642933 -0.07867477 -5.2194886 0.58202463 -3.1862087 4.5333505 -6.188282 0.70929396 2.5913894 2.3311505 -0.27115643 5.2535725 2.216106 1.7191194 3.9868248 -3.8960478 -1.3587476 -4.3345146 -1.0376116 -0.5939411 0.9445845 -0.050315887 3.9032307 -0.5388389 -0.63937783 1.7330399 2.913794 -1.1494701 2.7744095 1.9081198 3.5878103 0.6641245 -1.2984022 -1.433686 -0.8217838 -0.47273976 4.339619 6.101928 5.0112715 1.2570378 -2.3879158 -0.74130696 -1.4189934 0.14304088 -0.70905703 -1.6959896 0.3334076 6.4868555 0.14103168 -1.1720316 -3.1549342 1.1489186 1.9017307 0.96934074 2.9662888 -1.983966 2.3979392 -3.2782364 0.42069444 2.3697333 -2.6356254 -4.3094554 -1.9683454 0.8227371 1.4044793 -0.09796564 -1.7308638 0.91295093 1.3154943 -1.0916446 -4.000305 -2.1601849 -2.185601 1.9306302 -1.6380498 1.4579337 1.4234699 -1.4852046 1.1652057 2.5061793 -4.074345 -2.1970494 -0.93489015 2.5408592 -2.2068236 2.7252939 0.560472 -1.3524985 0.43460587 1.2722906 -1.7163435 -5.7809997 4.0785565 5.1153193 3.1279683 0.04841841 -0.69309896 2.1176548 2.2730215 -0.2835837 -0.49948987 -1.1003072 -1.0058355 3.357263 -6.6830425 -2.4553716 2.0839365 -3.6837554 -0.30074298 3.2257683 -1.2259718 -4.641179 0.7376562 1.1621549 1.0666298 5.066264 -1.3588923 -2.2195687 -3.282458 -0.5864136 -0.8286436 -3.3804443 -0.9999803 2.7590556 -3.537015 7.4786987 3.6863859 -2.690069 -0.928883 -0.91476595 0.23430043 4.463124 -2.4779785 2.7989612 -3.2808495 1.7163923 -2.2774003 -2.4459324 0.24201055 2.1546402 1.8020144 -2.5816603 -2.5722787 3.9720397 0.10555339 -4.9880066 2.8402805 -0.824744 -0.13341124 4.618321 0.35283458 -0.054034308 -1.0514432 -2.7930686 -1.662317 1.547693 -4.146657 -1.3171079 -1.9842796 3.1897163 -4.3188806 3.1262872 0.40745968 0.34368834 0.20126194 -2.627142 -0.7296118 1.759335 -0.5263953 -4.302874 4.4952354 2.2929394 0.08413422 3.3239202 -0.07840155 -1.6485928 0.37945414 -2.41312 0.37972167 4.224388 -6.0939507 -2.8996341 -0.8542997 -1.5276998 -0.85039335 3.4033544 -6.342671 2.145576 -2.741113 3.8446603 5.24633 2.1183884 -0.36139113 -0.82098424 0.9563449 0.7177514 0.71599495 -1.7775877 3.0283964 -0.39673826 -4.0791535 -0.24694452 2.7572544 -1.9486127 -0.53826547 4.2838087 0.8366703 -3.1728027 -0.93689686 -0.48902375 2.49944 3.015139 -2.3314304 -3.3092096 -2.4147875 2.1408315 -0.14681199 1.6763624 -3.1957471 -0.36634195 0.07478449 -1.8749067 3.5228534 -4.08553 -1.5047122 -1.7915568 0.36980936 0.40534183 2.4565165 2.0160825 -4.021593 1.0122162 5.0487223 6.4604807 -3.9643416 1.9679545 4.233815 -1.44331 -0.42681766 -6.576894 -3.603015 -3.607613 3.8260458 1.319711 1.0536033 3.0010138 -1.0062385 1.2802852 -2.0562418 0.7043285 3.015994 1.4995035 -4.2369843 3.960492 0.60441625 0.47746158 3.1403673 -0.40356696 1.6797137	2,4,6-trichloroanisole is a monomethoxybenzene that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a methoxy group. It is a monomethoxybenzene and a trichlorobenzene.
145944466	2.6729279 4.087663 2.2975771 -8.974855 3.773828 -6.542112 -4.08651 8.955985 -7.507228 6.964441 9.504774 -10.160873 2.0390153 -3.9724095 0.05268398 -8.4959 -2.1159978 6.4713073 -12.142051 0.16838557 -8.724898 -5.307038 -1.235121 -17.535696 -2.4837618 10.143771 3.124046 10.715013 -9.978049 -7.3590937 -1.1423355 -7.1554646 -1.8700118 9.097306 8.163166 8.465521 -5.762106 18.485209 -3.8011644 8.869599 -2.74968 -12.678745 0.7204381 -0.40120503 -13.813754 1.3607651 -1.1594206 2.5002801 -3.571533 8.521701 8.6867285 6.014071 9.271754 8.424942 3.7854884 -8.232635 0.562598 -0.83094054 0.62621295 -5.5221167 -0.2890786 -10.745635 0.68823373 12.613035 6.030775 0.49112314 -0.039913297 -1.3544723 4.484573 -3.653175 1.4679954 -3.692305 -5.0548153 6.407445 -2.9887984 -0.85147214 -2.2724621 8.096913 4.423599 3.3287213 -7.2298603 -3.730856 -1.0478303 9.807388 2.4327438 -0.6490828 0.3454312 4.1307907 15.170256 -6.7784476 3.362661 8.524288 5.8473253 0.027470864 0.042297997 -1.3948243 4.171205 -1.6380528 4.731586 10.709418 3.3131564 6.9619393 -7.648996 1.1382968 -9.987776 6.708698 0.95244664 -0.074592516 6.1450415 11.388857 -10.726272 7.102578 -9.909157 -3.4392262 1.8692641 -0.06067914 -2.2323806 4.9530873 4.5956507 15.871751 16.282625 3.655748 -7.650295 -2.268513 6.1699724 -18.568941 9.90563 11.42236 1.7069447 10.038876 15.40182 -10.481811 -3.5482838 5.6924872 7.351845 -5.040334 7.5744004 1.5698596 16.670437 1.0579622 -8.730312 1.4125123 2.2625904 6.540862 14.356503 -17.58697 -7.49542 14.275521 -10.069476 0.48616207 4.3116875 -2.8958979 -5.6506495 2.25697 -6.3067327 3.4208868 6.923381 11.071617 17.892576 -1.0067599 -12.341288 3.3080447 -8.486985 -7.4849358 10.949747 -0.0756726 5.372269 11.234467 -7.769114 8.016961 5.421964 9.993557 -1.0116445 1.3048935 -2.6356838 0.0039673746 17.50249 7.9292064 -15.350734 -15.820984 2.668438 4.849461 -6.1538835 2.2574267 9.424812 7.5843697 -2.5157146 0.8034818 6.2617335 11.034929 4.344865 17.39205 -2.6989977 0.12425626 -2.0669532 1.4348693 3.5737128 8.820314 6.056815 1.3632044 -8.77308 -4.473675 6.4921184 6.3603106 1.6318831 -8.544079 1.0516118 0.5132463 1.4913473 2.547502 -6.976113 0.19139469 6.180768 -11.328701 3.0385475 -3.0860748 -8.150406 -4.5008473 7.721134 -4.570667 -4.745102 8.970455 -8.421162 5.9348845 -20.74853 1.2437607 -5.5107303 1.7183355 -6.6052737 8.897183 -1.1950653 3.7102726 -7.1545086 -4.8104796 1.6686054 0.83143795 13.799996 -0.1855819 -5.3401155 -0.030624554 -0.5315055 -4.0566516 2.967822 -3.0416312 2.4786084 5.4090014 6.0128646 -4.088582 -6.0897923 10.473088 8.878577 -0.07177082 0.25152296 2.5287194 -1.1547629 -5.0454803 8.74092 -9.094205 -8.258224 -7.466588 3.6334808 -8.588075 -1.1311133 -3.8171086 6.163622 -1.3032033 2.4270847 -5.1507664 10.541039 -2.531493 -6.3234096 -5.0430903 2.6941721 6.274624 2.3411314 12.073447 -4.323436 -4.479584 9.837895 -6.797914 -8.540991 -0.30343497 -4.9377418 -1.9566305 14.2732315 3.8069823 3.4556038 -0.76865524 10.661952 7.8859158 13.697993 1.614833 7.5125375 0.6428112 4.261594 -8.155322 6.8763 1.0654345 6.93292 6.449254	N-nervonoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-nervonoyltaurine; major species at pH 7.3. It is a conjugate base of a N-nervonoyltaurine.
6382826	0.70446503 0.3593585 -0.77914655 -1.6922932 -3.1258936 -1.4966083 -6.4048643 0.5138552 -3.536863 5.215571 6.8334823 -2.9673045 5.4222713 3.7721894 1.5952055 -3.9909115 7.8047647 0.85939854 -10.231059 1.6788155 0.32062984 0.31964475 0.10419149 -8.175249 -3.8861446 -2.582221 1.9898276 10.13691 -3.6082652 -5.530068 0.36807594 0.80397743 2.226923 5.2908716 5.3174005 1.7333088 4.3510222 1.3480663 2.6813574 -1.4513589 0.53160405 1.1896869 -0.22703512 -5.346834 -2.585834 -1.0891154 6.035363 -3.1835985 -1.7639254 -0.13650575 7.753894 1.332431 2.5248742 3.1578152 -2.329031 1.7304281 -1.4039097 -3.1317692 -0.66160893 -3.168483 0.97931516 -1.7596707 0.48151344 5.907 -0.9931554 2.644395 2.1807888 -0.80934083 0.82609975 1.7248551 1.1384113 4.3759217 -6.578606 1.9823185 -5.3193007 0.9851893 -6.4275885 2.023957 6.193808 5.160402 0.28820056 0.02239805 -0.546267 6.8553147 -1.5158558 -3.3738236 0.5789483 -2.2267618 6.479579 -0.08910946 -2.149191 -7.2410336 1.4469826 2.9701579 1.9044929 0.44133282 4.066721 -0.3548658 -2.895658 2.50883 3.0256417 -0.44463906 0.11432433 -0.53023225 -1.6793953 2.9965413 -0.21139845 -0.32874683 1.8695166 5.2891884 -2.992596 -2.3422968 -6.767699 -6.559949 0.06714276 -0.98910475 0.7817035 4.0390034 0.92319226 5.812338 1.6427802 -4.577058 3.2652278 -1.3164277 3.6297388 -6.265451 5.7393193 4.226434 0.5004895 5.4103107 2.5083554 -3.7540495 -6.43752 1.6671158 2.4809706 0.0643243 -3.757435 -2.3715768 3.9021487 3.8154354 -3.2623765 0.34464747 4.7642145 2.748177 7.5487843 -10.71949 -5.7133365 3.6931612 -6.7013674 0.33144248 1.2535075 -5.4443116 -5.9665666 5.249767 1.466943 -0.042348504 -3.282957 3.3550065 2.2964394 -3.002773 -0.52487224 1.1266365 -0.25649303 -1.4276648 2.2487347 -0.5030399 7.0875025 7.8049135 -2.5928676 -3.6939533 -0.81852067 4.5340595 3.647303 -1.313026 2.6520097 -4.471213 6.984127 0.066725254 -6.670218 -1.0596292 6.0794725 -2.0987957 -1.8507873 -1.972227 1.6167186 0.38674432 -7.792739 1.0849686 -0.6742196 -0.44070518 7.1741104 0.13328652 -0.5007335 -2.8503141 2.0984101 0.64618427 2.9578922 -2.0897431 4.2500963 1.2294588 2.585663 -3.2187605 1.6677815 0.11920348 -1.9755876 -1.0912874 -0.56600124 -3.0450003 5.573141 -1.0124973 -0.92114663 7.599828 2.3298223 0.7483755 5.9366293 3.4014983 -2.2518337 5.402334 3.870655 1.594507 4.4569597 -2.9041271 -5.289834 -3.0193114 -5.750347 4.3284082 2.129574 -0.7678038 2.682719 1.9442602 1.477798 9.861023 -0.92066085 -1.3727291 -2.1422763 0.29822406 -3.8292167 -0.38715464 -1.0778165 -3.3876853 2.8524172 -2.1421525 1.5592979 -1.872318 -1.9842306 1.9032362 2.4671178 -1.0811074 -6.283251 3.9577267 -0.09684948 5.87435 7.747879 0.9666741 -3.1761222 -0.2070412 2.7897694 -4.9491067 1.5910902 -4.001694 -2.7790751 -0.5239205 -5.699974 -3.1382635 -2.9916022 -0.38521492 3.8368356 3.3132153 3.4921622 -0.29603043 1.5824249 -3.3251617 2.350303 9.563144 6.5530763 -4.094962 0.39325595 9.954487 0.507551 -0.48672247 -9.773684 -3.475955 -9.9968605 2.7372754 2.3701985 0.20019388 -0.08283183 -2.6989992 3.4961095 3.846416 5.428586 4.3993225 6.462902 -1.537422 0.6112625 -6.2972083 0.30656505 6.3949575 3.3598986 2.7933307	Trans-2-[3-(4-tert-butylphenyl)-2-methyl-2-propenylidene]malononitrile is a dinitrile that is tert-butylbenzene in which the hydrogen at the para- position is substituted by a 4,4-dicyano-2-methylbuta-1,3-dien-1-yl group (the trans isomer). It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. It has a role as a MALDI matrix material.
123701	0.9354185 2.0271118 1.3412627 -4.5486827 2.5304294 -5.457754 -2.0508394 2.3327384 -4.1386156 2.2194488 5.3016276 -6.26129 1.0604613 1.3585614 -0.9370638 -3.772894 -1.7845354 1.3926122 -9.200671 1.1415155 -3.9093199 -5.3890967 0.3626993 -5.917011 -2.5621104 4.3605895 0.027641911 7.4929776 -2.9509094 -7.16028 -0.72573614 -5.916274 -1.874496 3.4104598 4.3509665 4.7182097 -2.8565784 10.423544 0.7591262 7.1650248 -3.5960257 -4.0338945 -1.6514457 -1.7664022 -8.627657 0.9387016 1.0729023 0.2572077 0.038532034 2.6993492 5.99175 0.848323 5.270562 1.5626452 5.2913804 -3.7674408 2.7819822 -1.1520302 -1.5554578 -2.864761 0.021183461 -6.8963757 2.6119852 6.6908154 0.8767351 2.355983 1.4714361 -0.6477631 3.5170562 -3.0006127 -0.06717639 1.9991212 -5.3371897 3.3456655 -1.4929906 0.8265766 -4.499417 2.4601445 0.95801735 3.977372 -3.631319 -1.4658552 -1.6112369 4.432789 2.167017 -1.4182333 2.4299526 3.2274554 6.290403 -1.662331 -1.2257248 3.2147129 3.4053926 0.049833342 -1.6085722 1.8637897 3.1981344 0.495194 2.6479888 2.524233 3.23389 0.8821068 -1.8922092 -1.4025164 -8.404056 1.7199564 -0.45882452 -3.2921145 2.4590468 7.4407544 -5.0708756 0.52640235 -7.622273 -1.0800351 2.4087389 4.2077427 0.5422827 3.355372 3.1510031 3.883741 7.905282 -0.54141015 -3.2808514 -0.8069076 1.2939739 -12.81313 7.991161 10.159354 0.5186261 5.0082617 7.29522 -4.235137 -4.367231 2.8736649 4.0422173 1.0022517 2.0304646 1.0586408 11.115704 1.0514514 -4.913681 1.1823725 -0.28442508 3.227353 8.908565 -9.399 -0.43909034 6.1571116 -4.5468144 1.0190564 2.0598803 -0.09227924 -9.38622 1.3175123 -2.9260876 3.0070639 3.502562 6.267882 10.679971 -1.2620529 -7.182287 4.5793843 -3.2734473 -6.535205 4.5064 -2.9422412 3.6780338 7.485101 -2.7095373 5.5942917 4.6244287 7.944855 0.19375736 4.453852 -0.34747812 0.21101302 11.786707 4.0230823 -6.9530134 -9.027943 3.4252305 0.98077965 -4.3618264 -2.5156631 5.0354915 1.9396458 -6.781625 3.2398357 2.2022126 5.8016233 6.571288 10.994885 -0.18213606 -1.7838116 -0.9720684 -0.34446484 1.7363502 5.557515 2.715525 0.43768668 -5.0952287 -1.1547104 2.0244758 1.844937 2.3665843 -1.7156953 2.0382867 0.15609285 2.7292824 2.829048 -3.3150697 -0.5438577 1.4858489 -3.9109402 -0.33867282 0.7844165 -4.170575 -0.60258937 6.200811 -1.2297199 -1.5010432 5.1407914 -4.246499 2.8529792 -10.72802 -0.42299056 -3.2358568 1.297223 -3.1974812 2.6817856 4.4582877 3.3078032 -4.2421417 -5.722066 4.2476177 1.6868842 8.079149 -0.95758146 -4.274986 0.26327246 -0.2972906 0.8705825 2.2277148 -1.8394235 2.6080399 -0.23263738 0.24288213 0.9548512 -2.7333958 2.4615188 3.6866326 3.188085 -1.2136934 0.66597766 0.560549 -0.71660507 5.2674065 -2.4962208 -2.690215 -3.5821671 3.7878172 -5.020538 0.050949514 -3.8983493 5.6270804 2.2805934 0.61569184 -4.0223265 5.6196256 -1.8318722 -4.0046897 -1.374352 4.89669 5.2775755 3.1505044 4.686885 -1.0560831 -2.4631765 1.777201 -4.8820896 -3.6492887 -0.58298373 -1.9455785 -0.038309216 4.7391763 2.9673824 3.7670496 -2.87677 2.5634143 0.09238477 9.021085 3.6338017 4.8735356 -3.2545736 2.3983946 -8.307461 -0.33458298 3.1830363 4.028449 4.3204513	O-octanoylcarnitine is an O-acylcarnitine having octanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine and an octanoate ester.
16015	-4.0852356 2.5728571 -5.4008417 -1.8610847 0.62648267 -12.851687 -9.415712 3.695257 -5.304 7.289153 11.631174 -11.220376 -0.72132355 9.00663 9.927426 -4.4824724 1.4619982 -0.811055 -17.364187 5.3739247 -9.938789 -2.976416 2.5098925 -5.755725 2.0587904 -3.6066282 -1.5612543 7.039314 -7.7534885 -6.6502714 -6.1716986 -1.8093141 1.8451229 6.0095706 -2.6947126 6.5011063 -0.4922551 3.1610367 0.52435535 -0.13226521 -3.851041 0.821871 0.29671606 -0.9629054 -3.1020095 -1.0553999 13.8543215 -7.7848716 -6.338159 6.888858 9.083353 2.8880181 6.4006715 6.118478 -1.9971474 3.23341 -11.08608 -3.1498067 -7.876938 -1.9738126 4.850289 -0.58405006 -1.2403108 -2.9180048 -5.272611 2.694132 2.0981796 3.9225652 -1.7437158 4.0961785 4.901288 -2.029849 -3.3726292 1.0823462 -5.0950828 -5.9539833 -8.036505 8.430563 13.283873 12.944128 4.9744287 -8.054307 -3.3533938 2.7533135 -3.657163 -2.182374 -2.924821 1.3522264 9.62981 -0.054682672 0.5406263 -8.254824 -6.912015 1.9286442 1.1389896 4.4012775 8.4650955 -4.1796017 -7.692386 3.5129669 -7.926321 -2.7979035 -9.63079 0.30669817 6.011797 -1.427551 -1.1583376 -7.0772705 4.809706 0.387399 -14.200463 -0.00017219782 -2.4007003 -4.903635 8.540196 -0.6753038 4.857726 -0.7128379 -2.2797136 11.723375 6.5032144 -4.383102 -7.7167897 -8.388944 10.830352 -3.9365852 6.258111 5.5350833 1.233113 4.1455507 4.680765 -1.4088998 -5.443356 1.4508189 4.2197413 0.8242723 1.4455386 -12.080029 0.6180994 6.9077306 -7.566824 -2.4987237 0.054635044 2.299293 17.041277 -2.2682004 -5.464307 3.7608404 -5.5676317 -1.7377247 13.570023 -10.6401205 -9.955861 -2.5506177 -2.1723363 1.0520673 5.3781996 -2.2046614 -1.252303 -4.4910183 0.37311292 -0.67784303 -7.3025117 1.6508895 9.650022 -5.3042965 11.866588 2.983163 -5.6976113 -6.956454 4.220363 0.034162953 8.65967 -1.8331099 4.6828775 -0.34245256 10.269287 3.2534723 -6.846103 -1.1021146 7.8591332 5.14188 -7.5986238 -3.3371027 3.1356473 3.134905 -8.344181 5.702577 0.006380856 -0.12009792 11.292731 2.2461605 3.471809 0.96557915 -10.895433 -4.8412433 7.1517363 -0.28984398 -3.1853142 -4.6967516 -1.1335763 -19.09644 6.726893 7.5580544 2.1390793 3.5579429 0.856365 -2.0880947 11.277049 7.6821265 -7.618472 11.562435 0.2221444 4.969737 7.5606656 0.9792208 -0.7169339 3.6426773 -4.3126893 -4.7551246 -0.49843985 -13.554353 -7.729897 -2.8258924 -6.5280204 -3.4140027 11.3747015 -2.6255429 5.8254876 -4.782886 4.3471084 15.291199 1.545053 1.6253035 -3.9394147 0.48648965 -3.4619622 0.21539155 0.39585194 -3.3374114 2.8481429 -10.107749 -5.180034 1.4669744 -2.3006566 -0.7684071 10.195337 -2.6224062 -4.1445937 4.672524 -0.3166399 9.915209 7.4894547 -0.45960474 -10.125647 -0.1788502 2.2531009 -5.84255 3.473287 -6.6719933 2.339051 -6.426492 -2.5481153 6.3047285 -8.954299 -3.0782387 -3.8325665 5.7258096 0.48982748 9.767004 4.2195063 -4.2440634 2.010778 18.705286 14.533268 -5.888846 7.4520774 6.8549547 4.945835 -2.4083016 -10.823315 -12.021175 -8.0491085 9.291518 13.44136 -8.7337885 10.588319 -2.0883853 8.602252 1.7338897 7.593228 -1.7362962 10.367613 -3.6495728 1.9642084 -4.02365 0.034395248 3.6223702 8.308306 3.948267	Orange G is an organic sodium salt that is the disodium salt of 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid. It is often combined with other yellow dyes in alcoholic solution to stain erythrocytes in trichrome methods, and is used for demonstrating cells in the pancreas and pituitary. It has a role as a histological dye. It contains a 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonate.
5481969	-2.3998368 1.9600322 -4.548952 -1.5662526 -3.2171762 -8.788444 -5.7907486 3.0250556 1.2334536 3.763476 9.045638 -9.621018 -0.41089368 14.251627 10.071227 -3.3400533 9.109035 -0.7564955 -15.908827 2.7194786 -3.6093585 -10.762682 -1.7723233 -4.3395424 0.4667225 -0.23056407 -0.8681705 13.430284 -1.1195755 -5.5600457 -0.047591843 -2.4429162 5.70119 5.2168527 4.637017 3.7296572 0.6968598 2.9205368 1.5589564 -6.29226 0.5335304 3.0385733 1.8806574 -12.619892 2.334416 -3.9451084 7.864874 -4.555142 3.5606658 9.07545 8.722109 -3.277952 7.1505027 7.625359 -0.7250476 5.3038363 -8.424555 -5.284623 -3.64046 -3.8047268 2.5229044 -3.7031932 -3.192516 4.302126 -3.2564595 -1.5296578 4.9627967 4.4410396 -0.42107114 3.6278107 1.9559402 -2.3172472 -4.6550417 0.23105597 -0.7370107 -5.5760303 -6.901161 14.271374 10.492903 7.2781963 0.46464732 -4.59399 -0.3255507 2.9913104 3.258993 -3.4645138 0.084490746 -6.7345133 11.749139 -4.9491444 0.3049426 -6.74082 0.053152204 -1.9097097 2.1981602 2.490845 3.1976526 1.6870645 -5.4034295 -2.6916661 0.008934915 -11.632849 -9.018814 -2.0218186 7.249596 5.010887 0.39353085 -5.572682 2.8841386 0.1518231 -6.748312 0.114069074 -4.465422 -1.5083022 8.981089 -5.5751677 0.31975797 -2.047286 6.5025744 11.828696 5.7141514 1.0691054 -3.1320763 -1.5862188 10.782351 -12.196099 8.926825 6.99437 -6.7329555 6.749073 4.070556 1.6609588 -12.018826 3.0820513 14.826766 7.6026998 -2.0869458 -2.1694396 6.3727746 12.911725 -4.4437985 -3.233152 -2.801804 8.475616 11.894257 -10.867656 -3.240819 0.91944426 -9.252064 -1.8500961 5.526136 -5.383557 -18.603092 5.099362 -2.7081056 0.12145226 7.450405 3.0111122 1.3903345 -10.460117 -4.4447637 1.6500696 -1.1070006 -7.2181807 8.425424 -2.2093518 13.629904 7.791457 -7.4220247 -6.2780733 0.8484818 8.768766 7.00012 -1.5855796 -0.14076014 -3.0251648 4.997223 3.026493 -3.8333871 4.707988 3.004684 -0.7242528 -12.326427 -5.2110524 4.6821814 -0.96892816 -11.219682 6.491691 1.6301084 1.9203604 5.8513002 0.36397868 0.6631327 0.9990777 -4.1869593 -2.7481992 8.687002 -2.7798824 -1.2295372 0.7723438 2.7029479 -8.801586 2.108646 5.8941646 -1.4487606 -0.1474249 0.7079412 -5.8332253 4.7400293 0.8532399 -4.4584327 8.504099 0.7487479 -4.983897 6.4367146 1.6198496 0.31632623 5.2962503 -2.4772263 -2.8670912 4.1371107 -10.418761 -7.3227305 -2.669011 -6.129327 -1.9181786 7.407276 -3.588331 4.714491 -2.7440388 6.8315606 11.255615 5.563408 -4.292715 -2.8578868 -1.2080314 -1.7479976 0.3118853 -3.7721002 -9.159423 0.39988616 -6.5563703 -8.800248 1.4641434 -0.49748147 -2.1735137 4.4719496 0.5094311 -7.291033 -0.88558185 2.6702387 8.184048 4.5386667 1.9679192 -3.3685076 0.21273145 5.568349 -6.675575 1.358216 -9.223197 -2.2234325 -6.3745766 -7.3285947 5.329922 -10.434014 0.49280587 0.16230425 0.5128261 2.4480276 4.8296714 4.9989066 -6.1082597 -1.5089132 14.273121 11.729539 -2.4618568 5.1441 9.04458 2.567327 -2.2644188 -15.631127 -4.3625293 -6.8041916 9.862476 6.9840264 -6.3004007 -1.8332722 1.6367706 11.952686 5.2136226 2.740497 0.9266583 11.903021 -2.2506704 1.1828191 -8.542094 5.5843062 -2.7260764 2.8250687 6.1002116	Cyclomorusin A is an extended flavonoid that is cyclomulberrin in which the hydroxy group at position 10 has undergone oxidative cyclisation to position 3 of the 3-methylbut-2-en-1-yl substituent, with migration of the double bond into conjugation with the aromatic ring. It is a moderate inhibitor of acetylcholinesterase (IC50 = 16.2 - 36.6 muM), and a strong inhibitor of platelet-activating factor (PAF; 1-O-alkyl-2-acetyl-sn-glycero-3-phosphocholine) induced platelet aggregation. It has a role as a plant metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a platelet aggregation inhibitor and an EC 1.14.18.1 (tyrosinase) inhibitor. It is an extended flavonoid, an organic heteropentacyclic compound, a cyclic ketone and a polyphenol. It derives from a cyclomulberrin.
24848235	3.2395082 7.240995 -2.0588496 -4.6126113 -0.5635765 -2.8930995 -8.567068 3.743759 -6.413622 4.3808417 6.3499923 -5.10896 2.8180387 6.2812595 3.112447 -1.1948922 4.1142483 1.9714959 -4.3847175 3.076077 -3.719342 1.5057139 -3.9239259 -6.5213466 -0.5904695 -1.3686308 -1.1314015 9.308924 -3.274534 -4.200253 -0.014929503 0.39790863 1.848342 2.6475677 2.373984 1.4268577 4.176171 1.9310647 0.2838782 -2.0608146 -3.03283 0.99802804 5.2366667 -3.1082094 -2.0544639 -2.6692255 7.3452272 -5.022916 -2.5629933 1.7110317 7.5355725 -1.3526179 3.1056516 2.3273802 -1.9348551 -0.34122336 -2.598392 -3.8555427 -4.257666 0.8052356 1.5061998 -2.161052 -1.9725341 4.2600293 -1.1898355 3.3901618 -2.9687705 -1.8150609 0.42149782 2.0079122 -0.67579126 2.6180782 -2.4064796 -0.6506616 -1.2371842 -0.62353754 -3.9784846 7.335923 5.378143 5.5974846 0.6085644 -1.851553 1.8827078 2.4506178 -2.1156826 -3.2920175 1.7491145 -4.717697 9.55009 -2.5676749 -1.188514 -6.4678288 -0.038566962 2.1005616 -0.5269676 3.1187704 -1.1384851 -0.8981456 -5.9811125 0.12082385 -2.6180959 -5.6866856 -5.86742 -3.0188508 2.9337914 2.5947902 -1.5143285 -5.268672 0.597538 3.1620085 -1.8492129 -2.6534534 -3.441295 -1.6133939 5.993806 -4.2017894 2.7064688 1.612369 2.7474222 6.2502065 0.53525215 -0.9834034 -2.7425108 -0.47347924 7.6827292 -7.6515102 6.519931 3.549836 2.994545 3.1864038 4.710758 1.3290951 -8.657691 2.7541127 5.683454 2.4531727 -1.1760902 -3.2536035 1.4801675 5.3076735 -2.3359382 1.7450202 0.6143484 3.5870638 6.047535 -7.3411393 -2.0825987 3.389853 -6.233093 3.4268293 4.271322 -4.132384 -9.593607 1.8533971 -0.16754681 -2.152064 1.2613521 1.117913 2.9943578 -6.93277 -0.4943726 -0.706701 -5.4285445 -3.146754 2.1479175 -3.6840055 8.486649 4.6880136 -1.0632821 -2.3978717 -2.1501129 -2.529423 4.8844028 -0.15532884 0.8567883 -2.9872901 0.69843453 0.23236874 -5.7782416 -0.39965805 6.184922 1.451841 -4.556868 -1.7617666 4.810743 0.70862406 -5.281328 2.3933213 -3.5610764 1.1087168 8.227326 0.37630567 0.7191983 -2.9873078 -5.320456 -2.8153257 2.7197223 -1.6648701 0.47602874 0.5558591 3.4359126 -7.323571 2.378773 4.114054 1.036477 3.2602527 1.583662 -1.806729 4.72821 6.1424956 -1.522974 5.686143 2.8398533 1.6579015 5.710619 1.1537731 -1.1359552 -0.3613672 -0.56656164 -1.4558125 5.6780925 -8.436611 -6.4121766 -4.758488 -6.4465647 0.6499195 4.8584814 -3.145155 2.3901863 -1.5540444 -0.08733743 6.6239104 3.3683999 -2.5188503 0.5833686 2.2957664 -3.2236207 1.0935955 1.2594655 -2.0238142 -0.1654669 -5.4179897 -4.452051 0.34856498 -5.271414 -2.4957206 4.469491 1.5072744 -6.352331 2.3008366 2.5789335 5.7359867 6.8726587 -2.1755595 -3.1162562 1.5844185 3.4608936 -5.0924387 0.020220451 -7.114482 -4.349558 -0.43415344 -6.5117016 2.761382 -6.6933546 -1.1571002 -2.9013512 -0.121071726 2.8612854 6.101449 0.55675465 -1.7615445 1.1002272 7.465066 9.577114 -7.1755123 1.0698045 3.8296475 -2.71155 -1.9704964 -8.134062 -6.012766 -6.618773 5.008397 2.5221982 -4.3571296 3.3618205 -2.2770786 3.8012643 0.0067835823 3.025408 3.0263412 5.682056 -1.1867276 1.3837075 -4.861862 1.6828912 0.1726298 -0.94457746 3.8530164	Triprolidine(1+) is an ammonium ion resulting from the protonation of the pyrrolidine nitrogen of tripoloidine. It is the major species at pH 7.3. It has a role as a H1-receptor antagonist. It is a conjugate acid of a triprolidine.
56600268	4.4398313 12.586092 2.451918 -2.3896701 -6.5630746 -23.155748 -3.7874873 -2.4040105 14.626077 13.330314 8.495201 -13.549584 -12.080179 22.848337 8.826355 -0.25708538 19.651033 -11.107046 -34.277126 15.290581 -11.001784 -28.412767 -18.622192 -3.209499 -20.86738 6.3604383 1.4801863 23.399048 1.7074212 -13.41146 4.006294 1.1436405 -0.2539066 15.351057 31.184162 0.50671697 -5.896488 13.185742 -6.82581 -0.6762209 -18.24927 6.718969 14.876231 -3.227133 -6.4027376 -1.676565 1.8478034 4.8099427 -2.473183 23.340574 13.616403 -11.512202 14.95824 -0.7606177 16.611696 11.193931 -4.569801 17.502596 -5.3553686 -2.604485 12.695089 -15.430917 -3.1212187 23.033625 -10.799798 -5.7161326 7.3423805 10.4946995 1.5091131 -15.496634 -7.472147 7.3138804 -19.343267 2.1631248 6.894383 -9.801961 -15.861895 24.238195 3.1678767 9.544483 -9.823791 -8.235472 -4.0674405 11.809674 6.0416217 -8.351011 12.60996 -4.572415 19.69338 -7.9924583 3.4271348 -3.1942365 -3.8203194 3.3975887 -3.1057003 3.4972858 8.374517 8.65687 -7.1419153 -9.051957 9.229853 -12.71159 -18.689268 1.5055308 16.315647 11.169231 -8.241433 -9.672807 -3.1127357 13.050443 -17.09197 9.2527485 7.275281 -4.7847548 21.779171 -15.143324 -4.4192104 3.0077734 16.977093 16.309124 13.362346 6.9314766 -15.977382 -5.6405425 15.657237 -33.535763 25.689981 9.961811 -17.036911 15.69722 2.2950664 5.042342 -21.727146 15.413107 30.194235 9.75086 10.489791 0.039665 23.616554 22.052069 -14.494986 1.1245428 3.7468193 7.0064673 21.833681 -13.78731 -16.761507 19.41975 -16.651663 0.5464972 3.58509 0.22350764 -18.589033 5.5797815 5.8829145 3.5624788 21.270878 13.876618 26.03408 -10.222738 -21.223185 4.7979136 -12.781199 -4.7883167 -9.788488 -0.44717708 36.262962 10.141177 -17.209593 -5.934388 10.113301 18.154535 6.599061 -0.6476616 -5.924605 -3.1248002 9.587264 18.934767 -5.035132 2.0757692 -15.12525 8.088826 -17.780163 -1.1519823 7.4299593 -4.1958604 -2.9324198 -5.7915454 4.6488876 -0.0013574064 14.694794 11.476405 7.3100514 -2.6262422 7.965311 8.621258 10.276752 0.43968636 4.015388 6.698023 4.935198 2.4130678 11.813291 21.938816 9.775053 5.4570374 5.2827396 -1.521621 3.878099 13.9901085 4.5354676 -3.3631606 -17.14084 -11.8076105 -3.01468 9.200086 1.0509586 -1.6653655 5.217195 -4.4769626 2.7220142 -9.287995 -5.951261 7.9474335 -2.771082 -20.178324 -13.05277 4.9142604 7.1708055 9.853928 2.383246 3.867236 7.4955077 -2.3730798 0.80094004 4.026888 16.067991 -1.6740942 -14.287947 -17.923601 -11.885285 -0.22479255 -6.5504346 3.365561 1.6818651 0.5965881 -2.260198 0.68752295 -5.7216196 -9.681938 4.7263083 4.108794 -10.048328 5.919359 8.513903 18.328287 5.2568645 -17.48277 -3.8935428 5.908332 -16.48952 -2.4667895 -4.901155 1.4336333 -2.284069 -8.776625 11.548392 2.1151316 13.274894 -4.2050967 1.3599796 -1.2708105 -3.8474126 10.280856 22.116964 12.965591 -0.970748 -3.152427 4.496456 -1.7725277 -10.282038 -7.10468 0.5470736 1.7020532 8.590211 -15.643087 -19.234524 -4.695865 21.067633 8.116479 7.637958 -7.483771 33.25241 3.1226563 -3.4706445 -27.485655 -0.9585707 -6.9624605 9.314704 10.312623	Rubiarboside G 28-al is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, a diol, an aldehyde, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin.
32819	-1.4692756 1.9964762 -2.715733 -1.4261687 1.7117043 -2.7673295 -3.7088716 0.20883256 -0.19019316 -1.5136702 4.198391 -2.9298558 -0.35751438 2.9643664 2.1158886 1.5367459 2.326949 -0.0889776 -7.512857 2.471076 -2.7426765 -3.5791805 1.9794979 -2.4332438 1.406522 -0.5041635 -0.5321438 4.4055643 0.37038636 -1.2797847 -1.3674717 -2.1366334 4.300432 3.2332852 -0.16905801 3.5793092 1.179212 0.4131385 0.93180174 -0.86409295 -1.6479537 -1.3106556 0.2907084 -4.5069623 -0.15412416 -1.3957615 4.3076963 -4.1078424 0.18057817 2.9781876 2.23824 1.311964 4.077445 2.0604224 0.21841398 3.3312488 -4.330096 -1.7139183 -3.271999 -1.0670556 -0.3791125 -0.039287463 0.5627598 1.8146033 -1.0616783 0.47996023 1.3176051 3.0083978 -1.859107 3.1860926 1.6814669 1.4665315 0.62009805 -0.61629677 -1.3210992 -1.8221843 -0.8222644 3.4530697 5.4758744 3.7758827 1.0996304 -2.7419577 -0.9349567 -1.3150609 -0.64009017 -0.90046185 -0.8429512 -0.07702465 4.732278 -0.17324042 -0.10869017 -3.3486352 0.031657793 1.7113152 0.56763065 2.4811008 -1.4594021 1.7897856 -4.1577754 0.18078119 2.0456333 -2.6300335 -5.029205 -1.8459588 2.625063 0.548258 -0.9204272 -0.14513677 0.6914132 -1.2688098 -1.8284092 -2.803811 -1.0796257 -1.4997245 2.3178859 -1.9675806 1.1996849 0.16115256 -1.0253513 2.4907422 1.602746 -2.293528 -3.2880054 -1.5187006 2.75473 -1.1281626 1.7498848 1.0147643 -1.2902238 0.61092323 0.79610306 -0.53789717 -4.6655693 2.6199942 4.046164 2.6817467 -0.53150785 -2.0628567 2.1531835 2.1824927 0.087307066 -1.0034196 -0.35156065 0.8590023 3.4884193 -4.796702 -1.8178047 1.8547184 -4.1694064 -0.5051728 3.9424138 -1.5378004 -5.8127937 1.0265431 -0.0444574 0.8652798 4.338628 -0.28837597 -2.6830678 -3.036248 -0.10009216 -0.12130198 -2.1281354 -1.3392712 2.154299 -3.1973217 7.888427 2.7005973 -2.180515 -2.622192 -1.713209 0.42360762 4.346166 -2.0730016 1.4036331 -1.6838812 1.5970552 -2.357843 -2.5175261 1.1125627 2.171 -0.13808672 -3.6426418 -1.976208 3.3105378 -0.33536175 -3.667455 1.744775 -0.89933455 0.24119703 4.265336 0.66306 -0.07838076 -0.6635197 -3.8130765 -0.7681143 2.1911883 -2.8907187 -1.1698862 -1.419409 2.1359468 -5.502534 2.8474367 1.3333235 0.562669 -0.5292642 -1.1992052 -0.56409425 2.8298092 -0.30353788 -3.0685227 4.0945115 1.3216089 0.0282894 2.1044238 -0.32643622 -1.6138029 0.18272533 -1.80914 -1.095296 2.685118 -4.8771124 -2.3030794 -0.2814599 -1.5210114 -0.60472625 2.787637 -4.3794527 1.572316 -2.2513013 3.7023814 3.6918254 1.157912 0.9512497 -1.9668581 0.8405184 -0.30612928 0.24061817 -1.2749288 1.0020126 -0.4533569 -3.9732456 -0.92420566 1.9082503 -0.33475748 -0.5859287 2.5167668 0.4846419 -1.8635036 0.5616765 0.0029727928 2.6947968 1.2937306 -1.0501443 -2.7097228 -2.1424766 1.9742813 -1.7151053 1.1259798 -2.0018344 0.060559202 -1.0765299 -1.6285415 2.4457917 -3.3056493 -0.9439082 -0.6322509 1.0857818 1.0605701 2.33304 2.6894891 -2.0536523 0.34781814 5.0045314 5.0306225 -2.9460442 2.04224 3.5299346 -0.9311614 -0.15063627 -5.629047 -3.3080063 -2.7637148 2.836839 1.7692201 -0.7916462 2.2517924 -1.0048262 1.9831119 -0.9103639 0.8246384 2.0070806 1.8928686 -2.375592 2.4596336 -0.7851225 1.9390312 1.7268441 0.70806 0.4790984	3,6-dichlorocatechol is a dichlorocatechol in which the two chloro groups are located at positions 3 and 6. It is a conjugate acid of a 3,6-dichlorocatechol(1-).
119058212	5.050604 8.484028 2.5820987 -8.918584 -2.6201754 -9.75794 -4.898139 3.3333375 -9.698583 6.9513693 13.369212 -8.563341 5.186734 1.5718943 1.2057378 -5.9621677 3.3012347 5.0777864 -12.987432 4.458592 -5.8470216 -5.3412576 -1.9725811 -11.589906 -6.1627502 6.443521 5.5865364 13.418198 -6.5979967 -8.32557 -1.3849008 -7.39407 -3.832891 6.9060616 13.926696 8.61155 -0.5571647 9.023028 -0.39552242 8.636206 0.8891946 -9.238208 -1.2088994 -1.3564801 -10.165426 2.714146 -0.58932245 1.6802672 -3.8190057 4.3591423 9.836318 5.8222804 6.324492 6.7159452 3.9829879 -5.0359993 -0.07026726 1.1298909 0.8235949 -4.6784544 0.47198686 -9.263043 0.4858563 11.598655 1.7782065 1.6184713 3.594937 0.9343152 5.8553967 -9.758511 5.251989 0.5413708 -8.278482 1.5837142 -3.6473882 2.125619 -6.921299 7.3009152 2.6137555 5.732054 -6.752257 -1.8250525 0.4983514 11.465368 3.2523968 -2.9151921 -2.8260422 1.7607236 10.6383705 -5.7119427 2.52892 3.783903 6.397719 -0.4708361 -2.6724944 1.1286796 0.021488428 0.27481693 -0.1626239 3.8374186 4.8705797 1.7883278 -6.667955 -2.819891 -7.2292047 4.9454703 -2.8048913 -0.33714217 3.7573676 9.360731 -7.7102985 -1.0998583 -12.452892 -3.6163962 -0.25677034 1.4181327 -6.035756 7.3495812 6.620998 10.533467 14.978618 -0.28722954 1.9253699 0.680565 9.104737 -19.84917 12.013144 14.883834 -4.4588556 9.326386 12.240031 -6.483919 -6.1495585 4.6442647 8.613861 -5.66976 1.9265685 0.5699455 14.909611 3.0800421 -3.5684767 -0.09331851 4.4168277 7.0385365 10.867837 -16.404879 -4.013069 9.496081 -7.104233 -1.4170947 -1.015547 -1.7155117 -10.340934 2.7774477 -1.4262513 0.3850785 1.202492 9.137844 15.11933 -2.916747 -13.099629 6.7320724 -1.5799551 -7.5981445 8.623743 -1.7615666 5.336302 11.113683 -5.704066 5.5486875 -0.32362127 10.64148 -1.9577736 4.278505 -2.0353086 1.0723206 15.225778 6.258397 -9.439292 -9.925187 4.354451 2.443666 -7.509717 1.1543499 7.555165 3.7228453 -6.2441216 -0.5569051 4.876778 8.886043 5.2709846 13.71632 1.7957441 -4.2518835 1.4961808 5.619754 7.5068364 4.8686457 6.747812 1.303755 -1.9038289 1.2558602 3.3299518 2.0540936 3.3741925 -5.333846 2.6697578 -3.817956 4.3146734 -1.3370343 -3.3638582 1.1924131 5.7546077 -9.01722 4.0285735 -2.2959313 -2.071065 -6.949499 6.538667 -3.0327713 -2.7056837 9.7009 -6.485731 4.4256077 -17.394485 4.035241 -8.067376 0.46378094 -6.4014535 7.0128436 5.259994 3.1660504 -3.2096496 -6.356665 4.858371 -0.9462069 10.107947 -4.071473 -7.914678 -6.3045444 -1.2618605 -0.95604175 1.3485619 -4.2435956 1.1412909 4.558614 -2.5443106 -0.48138857 -5.377373 10.413656 10.269503 3.1913865 -0.8105002 2.9735615 2.450243 -5.393896 11.23911 -2.3205087 -7.455719 -4.8111334 5.4594674 -6.9867334 -3.3035562 -3.105463 3.7941718 3.542141 8.015464 -1.9980658 10.349853 -3.9896777 -5.5358295 -2.4425516 2.082467 4.4416695 1.2324792 10.9344225 0.47656208 2.6665342 5.481157 -5.308684 -8.750468 6.2949333 -5.1718454 2.5264926 9.936552 7.1435857 1.0851644 -3.326131 8.4216175 5.759807 9.374374 2.2898896 6.5997963 -2.9270144 1.5929624 -4.0238285 1.0106668 1.8579645 4.499544 2.5367641	N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alaninate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine.
165130	1.5252676 16.711958 1.1929305 -1.0741332 1.7866333 -20.635262 -3.4286017 7.474949 6.9379754 5.331471 7.8508906 -11.4165535 -5.6966248 10.88471 1.7091784 -2.2500443 3.276944 -1.9071492 -24.281164 10.969467 -10.191706 -11.201915 -10.615421 -6.056601 -9.42351 3.557825 -1.1056368 8.519034 -2.8571205 -10.872381 0.7837456 -1.1349609 0.72336733 8.5218525 14.6605 3.3929372 0.010058716 8.705862 -1.7806133 -3.3906138 -7.9312177 4.3438487 -3.5852757 -5.057385 -10.458015 1.0431479 3.3837457 3.8866017 -1.3424658 9.135948 12.328867 -1.0626421 6.3510494 5.095045 10.596845 -2.6590126 -0.90212774 0.64975744 -7.867147 -6.6876864 3.2005801 -8.334427 8.23311 9.613558 -5.4725223 -0.6388713 4.629582 2.279432 1.6553321 -0.06965396 2.8190427 6.924125 -12.231725 5.309257 -2.4059763 0.6825535 -12.313768 10.320814 2.453059 4.6373124 -4.9274073 -8.720697 -0.17700459 2.973623 0.0999812 -3.4786868 11.6303215 6.585225 11.519847 -5.8032565 -2.6328778 -6.5739675 3.3491473 0.95939416 -2.414851 2.7631493 8.014938 -0.71297956 1.2057387 -0.49061584 7.2306213 3.4289844 -12.258495 -3.835121 3.5787601 -3.1872685 1.5361004 3.0103562 2.6974616 8.905963 -8.415452 -4.4976234 -5.2287087 -2.675077 14.215586 -3.8598983 -4.3697143 1.0095658 10.12484 7.3453517 10.243365 1.3828793 -19.10552 -0.34111094 7.0556273 -11.599569 17.327513 12.968209 -5.4640384 11.485829 4.8959417 5.561398 -12.288524 10.886244 21.408367 -0.40982994 6.1078286 0.9763548 16.346567 9.496881 -1.9919887 -2.7965727 1.7773108 7.08779 20.876776 -9.450899 -3.5419502 17.502674 -12.206272 3.5615885 11.562717 1.0155123 -18.928356 1.26335 -1.6029705 7.0327125 14.942344 13.267044 14.976292 -7.9277105 -9.375369 -1.6219605 -14.403893 -4.637162 5.0032115 -5.5969453 25.44163 3.7014604 -7.0166125 1.0362074 6.4016094 7.784887 9.812567 -6.089433 -2.6850266 -1.3994539 16.825323 7.8618693 1.5534272 -0.75982106 -5.9383755 -1.1330944 -8.11291 -0.83048177 7.6631103 -1.5752337 3.4884863 -4.638989 4.376319 -2.5431905 9.953859 6.0944595 2.773375 -1.1695081 -1.622796 7.721677 2.942515 -1.7872249 -4.3457885 -1.7650087 -3.8995764 -4.069593 7.6166067 9.491867 8.783197 2.7062554 -1.6164355 -3.9622228 6.117473 6.7845907 5.5098376 0.82339686 -2.7162428 4.930839 -3.735122 8.314603 -1.435915 6.256878 8.967601 -5.7202764 -3.9806712 -10.477596 -2.3448243 5.838811 -9.202618 -7.7367268 -7.3569326 -0.2748066 0.5267077 0.042663615 2.6992638 7.29574 -0.75906277 1.8830181 -1.8194075 -3.684039 10.608992 -0.75573635 -7.2914195 -6.1719565 1.6157386 -4.6184006 -2.2444422 -3.3837023 10.426897 -0.2078815 -1.5805452 -5.8720603 -0.52341855 0.74190235 7.700597 5.83101 2.4423666 4.752149 2.9927015 6.3879533 -0.19704545 -13.546246 -6.05266 1.7195055 -1.6246763 -3.8358805 -1.3259633 0.5543036 3.5480733 -3.1077862 4.7993784 1.5237054 4.903724 -3.0846584 2.3217394 3.9512515 1.4239353 -5.8207946 17.404642 12.816638 0.52548665 -11.596689 2.0376318 4.314091 3.9925032 -6.1232023 -3.3721457 1.0070707 10.073126 -8.831058 -2.090326 -4.8751435 7.9072976 -0.020589843 3.7276216 -6.1319213 14.912339 -8.645007 2.0685608 -11.164711 -6.5534854 1.4858558 4.2720757 6.363448	CDP-ribitol is a nucleotide-alditol having cytosine as the nucleobase and ribitol as the alditol portion. It is a conjugate acid of a CDP-ribitol(2-).
11715	-0.76391935 -0.7932312 -0.26297545 -1.0527428 -1.0579716 -0.68684447 0.30960143 1.2073808 -0.53029525 1.3916073 0.22914392 -0.828974 0.23835568 -0.42644557 -0.10719988 -0.82112086 0.89362043 -0.4347235 -1.9874065 -0.41069907 -0.80667496 -1.0015204 -0.522103 -1.6336181 -0.36339885 -0.19383432 0.18344656 2.1812382 -0.31151393 -1.0848622 -0.4435713 -0.6384873 0.2748336 0.61803067 0.60882986 0.93154126 -0.30614564 1.2151058 0.4674703 0.958223 0.06419811 -0.48768806 -0.2513727 -0.9457357 -1.2399194 0.15501054 0.6367171 0.09175493 0.045578457 0.98146063 1.186548 -0.15359718 0.91234684 2.0943124 0.6829096 0.18452124 0.026008755 -0.50869805 0.0039303973 -0.8252217 0.11775595 -0.47040156 0.6422713 0.52801013 -1.0198826 0.84675765 1.0005492 -1.0017362 0.7462914 1.3394628 0.8063143 0.8189877 -1.7702445 0.22557317 -0.8388877 -0.40020326 -0.5439046 0.08434957 1.6297207 0.25688326 -1.2136029 -0.5920319 -0.7788527 0.8212236 1.0611076 -0.9756434 0.30153516 0.3661666 1.1616622 0.23976885 -0.25391296 0.29331762 0.33759445 0.6198982 -0.62123203 0.56032264 0.6144705 -0.5889373 0.3060047 -0.14808096 0.742451 -0.20516515 -1.1322274 -1.1833776 -0.9911701 0.19363092 -0.53796136 -0.029629905 0.3583855 1.3609366 -0.6195831 -0.3765246 -1.7400273 -0.05888228 0.059347063 -0.18691891 0.32908726 0.97936904 0.70236844 1.4519366 0.17597261 -0.16094294 -0.022290736 -0.31238365 0.14228301 -1.4417393 1.6013877 1.1341937 0.114217475 1.3790586 1.6750712 -0.7244013 -2.711668 1.5755508 1.2708292 0.58884186 -0.06082109 0.09623176 3.1295922 1.0570763 -1.2445557 -0.3649718 -0.78031194 1.4559536 1.7128817 -2.7494855 -0.63904035 1.349767 -1.5822059 0.09360112 -0.54140365 -0.75293833 -2.2009838 0.67527694 0.7016152 -0.5415119 1.0646327 0.78231895 1.2005403 -0.28709364 -1.6168654 0.054909557 -0.5689808 -1.4806093 -0.4798082 -0.7843602 0.999507 1.5436107 -1.1252837 0.6462373 0.5531354 1.5069041 0.95929974 -0.14784716 0.30164814 -1.1814593 1.8963226 1.6417055 -1.3069669 -1.1432503 1.2782958 -0.2343393 -0.81784725 0.3573261 0.8995767 0.37799138 -1.9490855 1.1259246 -0.0027272105 0.25707924 1.4685469 1.201276 0.69914323 -0.62330633 -0.5520432 -0.026123196 1.167874 0.45475402 0.45522654 0.61829925 -1.2271464 -0.9260045 0.894199 1.0014532 -0.5561783 -0.620863 0.3589837 -0.048646495 0.0017297212 0.6649654 -0.9551684 0.77751726 0.44836274 -0.47638887 1.7121832 0.06206271 -0.8388709 -0.36140525 0.8370802 0.623824 0.5494462 1.38461 -1.3685858 1.0370662 -1.7269555 0.9381964 0.100492954 0.39322504 -0.20280552 0.06446497 0.80878675 0.29062557 -0.81211203 -0.4837279 0.43869776 0.5311167 0.41987306 -0.21452056 -0.6784208 -0.21336755 0.99387413 0.23466592 -0.3827868 0.15231636 0.15669577 -0.4577199 0.7332734 0.46358 -1.3285987 0.5393582 1.0574137 0.46791494 0.9197111 0.09409889 -0.77555704 -0.17030387 0.8947392 -1.375937 0.69110143 -0.84640956 0.08482008 -1.1632825 0.00049375 -0.6945917 -0.56164914 0.6752768 0.19395775 0.52455306 1.0642306 -0.7508077 -0.3658354 -0.76429945 1.1560234 2.574862 1.3536344 -0.4651664 -0.81483614 0.10916122 -0.59058315 -0.72351336 -2.7142396 0.24784797 -1.4893696 -0.7003329 0.54571754 -0.95211893 0.26817158 -0.56718326 1.2213533 0.23020503 2.0939038 -0.038097274 1.4320666 -1.0349151 0.20769043 -1.9213775 0.8343337 0.9538629 1.3405157 0.88207346	Bromoacetone is an alpha-bromoketone that is acetone in which one of the hydrogens is replaced by a bromine atom. A poweful lachrymator, it was formerly used as a chemical weapon. It has a role as a lachrymator. It derives from an acetone.
6440717	0.4325899 11.195853 -5.6286645 -0.9142848 -5.7303195 -20.833893 -3.5803008 -0.21773973 7.592437 17.284122 6.7600684 -6.2367134 -12.48198 23.521606 13.948339 1.1626956 17.229815 -8.569687 -38.988457 19.354431 -12.8782425 -27.875898 -18.39462 -1.1681346 -15.604597 7.345429 -3.3507218 20.807653 6.370325 -18.36539 9.129903 -2.7741873 -4.6005096 19.039112 34.3881 -3.0734508 -9.520842 21.529663 -9.037987 -5.539256 -15.795794 10.538855 9.191559 -6.098043 0.847342 -7.2286077 1.6468507 -2.2081094 1.1718205 26.149569 14.388448 -16.392918 20.553555 -4.1435423 19.66052 9.788119 -8.414678 13.0694685 -11.767575 0.7982771 5.41886 -8.53058 -2.643235 27.14636 -11.509032 -4.4736524 6.241468 10.9179 2.8497062 -14.179681 -8.023084 4.4920216 -22.116617 6.8755827 4.408594 -10.099527 -19.947334 19.48448 6.2065306 12.602952 -19.386585 -2.9142337 0.22638127 10.983109 10.038699 -10.372176 13.1584 -7.211683 17.425898 -10.560382 -0.70015746 6.5063148 -3.149767 1.8329201 -9.2714405 1.5494632 0.659706 3.7888336 8.593188 -11.681592 11.377741 -15.987037 -16.994114 2.2000597 18.327 11.486371 -4.160717 -14.10842 -8.558242 10.877279 -17.850426 5.3979845 -0.8891991 -5.153984 24.045404 -13.558698 0.84691787 9.07144 14.039715 10.44605 12.648108 7.903937 -11.143714 -2.9544337 16.899347 -38.470528 30.263657 9.001701 -19.63791 15.826882 9.125066 3.217283 -29.249144 25.147175 31.490356 9.223069 12.528307 -0.6102881 16.923933 22.52079 -10.314912 -1.7690616 -3.623202 3.342153 18.240831 -5.465897 -7.856909 21.539734 -21.66061 1.4835674 6.855391 1.9323099 -21.532717 7.555792 -2.634099 -1.3499821 23.950722 8.076149 22.082928 -14.223826 -24.976303 3.5159469 -16.008804 0.647338 1.5112007 -4.4191275 36.76778 21.110174 -21.88371 -3.273444 12.528873 20.482447 7.119603 5.1483364 -5.4275694 -6.3958087 9.261358 16.829998 -6.5506835 2.1285758 -13.184632 5.5946226 -16.44497 -0.7925003 4.581206 -12.351975 -7.0570464 -0.89987206 3.2780688 -1.0173305 9.080602 9.195897 4.4028153 8.009618 7.62373 2.3039412 7.210922 -2.4649854 4.1884747 12.467478 7.534099 -5.4998627 10.677286 20.990448 11.752072 2.31365 0.68085605 1.2453575 -1.1940354 11.025859 2.8090997 -2.0859654 -4.1077437 -12.5768585 -3.5788069 10.851036 5.465002 2.7081063 -2.7290308 -8.34458 -1.3966737 -10.065098 -0.06321509 9.898519 -6.212883 -16.344969 -15.357086 1.7928832 3.3850791 4.89806 5.5713396 2.482116 7.2660246 -0.41212398 -2.6027098 5.124983 9.176829 -4.109367 -18.246323 -15.648573 -8.667094 -2.2984598 -5.1607394 -0.5396295 1.349134 0.7832734 0.70954126 -3.6921818 -6.4609985 -13.968734 9.339588 2.6560085 -5.97443 17.09625 10.615619 11.882766 8.502516 -20.252657 -3.7483847 8.051106 -16.01104 -0.097540066 -8.900885 -7.6501093 -4.6925526 -3.4114861 8.952011 -0.2152849 15.580043 5.2773514 0.06460693 -8.145591 -1.8130218 1.545573 18.720558 1.518752 -1.7618438 -3.490884 5.7552075 -0.48763743 -14.841939 -9.041171 0.345625 12.680609 6.234912 -16.62725 -10.581373 -8.035974 19.776117 9.824482 -1.1979578 -14.368503 29.472654 -3.8003278 -3.8344705 -27.757229 1.2099202 -6.4186573 7.0681276 9.48069	Spiramycin I is a macrolide antibiotic produced by various Streptomyces species that is used to treat toxoplasmosis and various other infections of soft tissues. It has a role as a bacterial metabolite, an antibacterial drug and an antimicrobial agent. It is a macrolide, an ether, an aldehyde, a disaccharide derivative and a tertiary amino compound.
129900417	2.8380964 4.9427786 -0.4543485 -2.9335718 -1.3175061 -2.7741244 -3.9701948 1.1821458 -4.8211565 4.6156774 5.812638 -5.583038 0.05244845 2.812371 -1.1474363 -2.4576082 3.2145178 2.6622894 -6.617934 2.227009 -4.081675 -4.1178164 -2.671988 -5.6188374 -3.211384 5.8697276 1.0017627 9.20129 -0.8675572 -4.8177557 -0.28119615 -4.894679 -1.0900509 4.629546 7.6822 2.2637706 -2.0147662 6.7175264 -1.8765813 4.263681 -2.5025926 -4.491732 2.219954 -0.848663 -5.416905 0.09344582 0.2661537 -0.020159587 -1.3714795 3.580988 5.361804 1.1069107 4.589156 3.6050014 2.4608755 -0.8210616 0.613416 -0.64977735 -1.5329723 -1.4082975 0.18001297 -5.4749303 -1.2033719 6.911287 2.0900877 -1.344423 2.0875053 1.5115707 3.4189556 -5.2719626 0.56519043 0.46841297 -2.5687091 -0.8620319 0.9488281 -1.5951829 -2.1082315 5.688437 2.0305328 1.2710581 -2.6925144 -2.929778 0.53115255 5.0197697 2.0859582 -0.89477706 0.5494418 -0.015348113 6.9990683 -6.603004 1.9587477 3.8950973 3.0196133 -1.3909692 -3.2034376 1.5720717 -1.032235 0.7976443 0.9300772 0.41588134 2.1197574 -1.7063162 -5.2680693 -0.7928369 -1.9158455 3.1187346 -1.036324 -2.0735705 0.58890176 6.8483596 -4.0325956 -0.059989333 -5.2931385 -1.7506982 2.3940449 -0.22951514 -0.6007466 2.1213932 4.3568306 5.474859 7.212964 0.7564439 -2.5729856 -1.3596692 4.6798086 -10.895438 7.2550488 7.17636 -1.6661837 6.394855 7.1638303 -3.7452047 -4.9768157 2.1921492 6.4015083 0.6057652 5.965177 2.2198741 8.774521 3.7132142 -2.237653 -0.6266452 0.2920028 5.3815374 5.1106043 -6.4286695 -2.1358197 6.6285505 -4.0446334 0.12708403 -0.05963236 -0.20061348 -7.91481 -0.56965894 -2.0306246 -0.076220416 4.59268 4.2788897 8.543321 -3.263191 -9.043234 3.3486412 -4.0610523 -5.020723 2.9087043 -2.7205312 3.7935147 5.633426 -3.912623 2.9441328 -0.14490059 4.349151 0.61137444 1.6279559 -1.141342 -0.89324784 4.643525 4.3641334 -3.3428235 -2.9080534 1.705061 2.4490354 -4.2855754 0.75677025 5.2562637 -0.36585116 -1.7260635 0.923497 2.7874582 5.0530343 2.463644 7.458318 1.1758213 -0.41883957 -1.5850487 3.004745 3.247942 3.3695254 2.521777 1.2431514 -1.7881767 -1.2902633 2.9952312 3.872314 2.285982 -2.0079114 1.3248565 -1.2116606 0.1399235 0.7708514 -0.99140215 0.2606384 3.8092883 -5.893988 3.144122 -1.443641 -2.1978636 -5.269595 1.0790824 -1.6653414 0.39303324 1.9967242 -4.6678286 3.7627723 -8.761077 -0.27931184 -3.1810887 -0.776115 -5.0789056 1.0106759 1.6793952 -0.7414355 -1.3235918 -3.0345726 1.157379 0.9229928 7.315037 -1.4041991 -2.7582748 -2.4456697 -1.557673 -2.945398 -1.6253026 -0.70139015 0.72145253 0.08861347 0.91482335 1.5430797 -2.236552 2.9803185 6.8802414 1.5461183 -2.492248 2.766886 1.5029573 -0.61778724 7.2809725 -3.6899436 -4.910417 -3.8656378 0.9916565 -4.248271 -2.527165 -1.6388403 -0.65086126 0.3201065 1.6412538 -3.6107183 5.976572 -1.6918728 -4.1746902 -1.2341733 1.5152501 2.7630985 1.7028716 4.7366695 -0.13973436 -2.0067196 1.4646986 -4.728833 -6.081554 0.34283897 -1.6188185 -0.026469648 4.9531755 0.13600263 -1.1220238 -2.508317 5.865258 3.5949845 3.5291262 -0.11255193 6.317825 -0.81903553 1.5440195 -5.181705 3.1367328 -1.1090567 2.1917865 4.1965632	(9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoate is an oxo monocarboxylic acid anion that is the conjugate base of (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid.
9974249	2.5873115 9.546564 -0.66640437 -0.21734446 1.3117702 -12.595839 -2.4690838 5.1314125 4.6816134 5.9095445 2.0796614 -6.549167 -2.542719 5.0755177 2.0405512 -2.9384115 3.648381 -1.7197368 -13.375555 7.8443203 -4.372898 -8.535667 -10.248829 -3.3709004 -5.4035926 1.8426638 0.14278755 4.487566 -1.368446 -5.465511 0.12155974 0.03990933 2.8016024 4.823631 8.736807 -0.4849314 0.07709536 5.564775 0.47334856 -0.09869658 -7.776512 4.7227125 1.4876401 -1.3476652 -5.0271187 0.13312554 1.5110213 -0.28605866 -3.4446685 4.8380632 7.9514904 -3.4541793 4.1713853 1.6653479 6.918408 -1.1543418 -2.962887 -0.5328564 -4.802794 -2.8703017 4.0863204 -4.870524 1.2164459 5.658843 -3.7042031 1.9421597 0.7534644 3.4914258 -0.5519868 -0.40818313 1.423279 3.913969 -7.202284 2.0755787 0.7909973 -1.9551516 -6.4092 4.9730334 0.3416379 3.9068015 -2.8152192 -5.2235017 -1.7376418 2.4130213 0.5520372 -2.472707 6.6331487 0.95325416 5.095511 -3.7634866 -1.563923 -0.10811356 1.3747845 1.3649694 -3.3991551 -1.3064963 4.835475 -1.634357 -0.99679387 -2.0547225 4.829425 0.73962563 -9.263768 0.1579577 4.4619455 -0.77438366 2.9852145 -1.8661582 0.45394716 4.836464 -2.57172 0.30491668 -0.024790324 -0.1319638 10.059801 -3.7493322 0.91933763 -0.10050276 6.520354 4.68642 4.983524 -0.8739201 -10.005627 0.3745113 3.0744095 -9.055027 10.916933 5.373718 -2.7887325 6.4476447 4.453546 3.7601173 -7.7092614 7.910158 14.064701 1.9632045 6.0810156 1.0188539 8.608789 8.108749 0.63230586 -0.701442 2.1618006 2.9097052 11.59732 -4.859437 -3.4325593 10.834721 -8.008969 2.8172371 7.517254 0.29412645 -9.461228 -0.65092963 -1.4105985 3.6402035 10.551609 7.0075884 8.480619 -3.8667874 -8.101967 -0.7077815 -7.626498 -1.6920757 3.2801542 -5.600809 16.291605 3.4640112 -7.2749076 -2.548023 2.4974356 3.8389354 7.279607 -1.8317665 0.012957811 -0.6537589 6.427639 4.6128974 1.3672993 2.0093017 -2.3571632 0.39523458 -5.650383 -3.3190057 4.236552 -3.1116822 -0.07079062 -4.0100045 0.20628238 -1.81209 6.977167 3.1457462 1.62228 1.2512006 -3.392089 4.933302 2.9576323 -1.2528169 -1.3439234 0.91049224 -2.2121186 -5.777391 3.6752667 7.4024205 3.7127218 1.4347743 1.8481349 -1.3993355 3.7249014 7.552797 2.548905 1.3431573 -2.588137 -0.56073695 -0.60641384 3.9903708 -1.8693624 1.8953706 4.690767 -4.0585675 -0.88972634 -4.937435 -2.2440944 2.8789074 -3.6565285 -5.48993 -5.389868 -1.9553287 0.9767033 -0.84058505 0.9975201 3.334503 0.42656726 0.09332315 -1.9129245 1.113697 6.4055696 -1.6762333 -3.0020564 -3.9905214 -0.7389132 -2.953644 -3.9244375 0.373304 2.5247076 -2.9214983 0.29236645 -2.4084613 -0.6317593 -2.9033995 4.810649 3.2930253 -0.8826838 3.0619535 2.9931214 7.680492 0.88509655 -9.6845255 -2.808327 -1.036148 -4.2563634 -3.8377318 -2.148533 -0.8333293 0.24723856 -2.9479046 3.6311316 1.8341535 2.2983563 -0.8019626 -0.22794041 2.767122 3.3347514 -1.2580835 7.3290043 4.333426 0.5996352 -4.5813217 -0.2868291 1.7870588 1.7808453 -4.445815 -2.201801 -0.8340099 3.2506077 -7.466264 -1.4098042 -2.7906563 3.193441 -0.96211684 1.6901037 -3.818331 7.556002 -0.8583801 2.232787 -7.306506 -0.2992233 -0.22462243 3.1715474 5.5742397	NMNH is a nicotinamide mononucleotide that is obtained by addition of hydride to position 4 on the pyridine ring of NMN(+). It has a role as a metabolite. It derives from a NMN(+). It is a conjugate acid of a NMNH(2-).
70678970	-1.0102118 13.511061 -2.3114808 -23.977026 -8.979771 -24.769014 -4.3950553 13.528565 1.0421965 25.190687 20.377478 -15.413332 8.524341 9.2310095 13.381135 -21.094746 15.369437 -6.314401 -49.036304 -4.9692473 -6.864126 -30.675243 -22.430021 -27.50333 -17.847301 -0.91318786 11.170681 47.10349 -12.884287 -24.785986 -2.0619767 -4.5836797 7.866141 14.493172 38.37361 14.387574 -4.6719327 23.350664 2.741119 1.645004 4.900114 -2.5570183 -1.6432211 -20.025555 -25.780056 8.154079 0.7771915 10.325608 -5.352772 27.976028 29.507633 -13.058793 32.479145 25.664923 31.313137 -10.492291 -10.763951 2.3249228 -8.773954 -20.246704 19.488556 -21.985033 6.469565 31.829746 -17.11418 12.593497 14.959165 -7.1129155 23.418196 -6.6402054 13.766689 15.174258 -45.43011 9.22614 -10.364273 -3.1373193 -36.677544 14.131654 12.304391 -8.728341 -29.286234 -7.5919175 -14.369244 13.593857 10.80613 -4.425678 12.755269 -2.0465512 27.067266 -7.989099 -6.538546 12.079642 24.634296 10.171507 -7.5406985 -2.171659 26.477665 0.7673218 12.648772 -6.835336 20.43157 -0.9548683 -31.17363 -12.452555 -7.878519 12.282826 -6.6251693 -7.998367 16.764334 22.73719 -20.651464 9.671901 -29.016302 -3.4716175 6.9980493 -16.269226 -14.057227 13.987349 23.725454 36.8333 31.973166 6.5247655 10.252672 7.75382 14.215853 -57.362984 42.005413 33.289913 -13.862593 33.07437 17.30123 0.5370147 -39.9347 33.939465 41.179092 -3.7054963 2.6087902 5.122972 65.26153 35.98969 -22.259329 -2.1681874 -3.6054015 24.287449 35.9687 -68.96798 -10.716196 28.744867 -47.798702 5.3962097 -7.8298116 4.0318985 -49.398098 20.496634 12.499384 -2.7194972 32.121216 42.01532 60.07289 -20.613754 -54.79547 11.385109 -19.414026 -24.373215 14.42638 -7.3114176 26.9042 35.24182 -34.489975 7.5478783 20.24611 38.83867 4.4976254 9.2193775 -19.169466 -12.235808 47.30796 37.625637 -15.568631 -20.616749 -7.9593806 3.6339672 -28.001045 -1.2286904 21.70296 5.641028 -12.233497 -2.8781707 5.3095226 6.6218867 8.776411 39.7719 15.24914 -5.5063334 2.3506324 8.007907 21.408123 2.5378752 6.2056236 14.441424 -8.234146 -2.8069603 18.167767 28.705194 1.4908377 -5.3683043 7.3810525 -8.076393 9.180917 9.923961 -15.531317 5.0299807 -3.997778 -25.574636 5.5604353 1.4726952 4.409109 -3.207146 28.237797 -6.491756 -2.7081537 26.932493 -22.409748 19.928034 -37.32256 7.559492 -17.994473 11.230808 -0.5600074 14.385728 0.6999128 9.84519 -12.248518 -17.665302 9.033699 5.914918 19.110163 -17.400826 -24.492695 -26.667793 -2.9075296 12.43117 1.359534 -17.268541 3.201635 10.39918 2.445516 -5.4256144 -11.619478 19.688078 12.810329 1.0374074 -1.0959615 8.635768 7.6016164 -0.24117234 15.128597 -28.321148 -11.814205 -4.548709 -7.707699 -32.267124 -9.788914 -4.14607 6.3548865 14.384925 14.654755 16.00403 24.00795 -12.215835 -11.907908 -6.1129627 17.114922 8.467523 14.866421 30.0889 -5.1476345 -6.3603954 18.70876 8.137536 -26.980658 22.640207 -14.442755 -3.5910246 25.910044 -12.571604 -6.824002 -8.443902 36.328438 20.591225 31.681204 2.3208535 28.780724 1.7582133 3.2011871 -31.668251 -0.69648623 10.944534 15.529712 11.095122	N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate.
6436606	-4.2031965 8.704423 -1.6164769 -2.3370495 -1.1197014 -11.0630245 -14.43221 -2.9310656 -5.27314 5.77816 13.021525 -5.3534665 -0.45677137 9.9554615 -1.8459965 0.7094477 12.437275 -2.7659295 -18.874062 9.5175295 -11.850252 -2.101973 4.78722 -11.0949545 -8.553286 -1.6581872 1.8597268 14.1073675 2.8986177 -6.533412 -4.8450913 2.2554743 3.0870552 9.83453 3.211596 2.9130313 11.497269 3.665199 -1.6370652 -2.1099524 -7.7751884 2.0566325 2.4463813 -9.151882 -11.045617 -7.901927 6.6565676 -5.416661 0.14575827 1.0044509 14.852985 7.044506 6.391202 -0.40658075 -2.1586347 4.935598 0.15525994 -7.2417073 -6.5095363 -4.653041 2.4763155 -0.8159245 -0.68679136 7.2960496 -0.62950516 4.362142 5.7741375 0.29153234 6.7067866 2.7659965 -3.001183 12.311089 -7.5378833 3.5014632 -9.183902 -4.878835 -5.601686 8.189103 11.015617 6.020243 6.4698544 -3.4434142 -1.9616778 3.440855 2.4168925 -9.207851 2.140213 -0.54877216 17.299505 0.38762283 -7.380671 -18.156971 3.257108 3.9225752 -0.803826 1.5232614 7.254829 -3.435928 -9.14998 3.2877543 8.59515 -3.977897 -1.4345347 -3.7955546 -3.1598876 8.96765 -1.158839 -0.7596044 -0.8888538 10.087289 -6.699743 -4.900647 -4.416374 -5.1125555 0.60362434 -6.3340893 -6.916444 4.4076276 2.3782113 3.910894 8.09342 -7.718309 -6.6307597 -5.40493 7.6474833 -15.255616 16.70865 12.812121 -0.92242384 6.904798 8.67357 -6.015789 -17.114462 9.393798 12.469142 8.238281 -3.321041 -7.333128 3.4792309 4.3975005 -2.2551084 4.284092 5.826868 10.865121 18.361385 -21.550884 -7.4465947 8.647035 -8.631478 2.4376957 4.2284217 -12.117279 -9.72438 9.632321 0.51639706 -1.4012334 5.659073 8.079239 3.7220187 -9.124921 -2.5784197 -0.2860882 -1.4248147 -2.7231927 -4.68268 -5.209628 22.56403 5.1298046 -8.007228 -6.014348 -4.150193 2.634911 13.180027 0.5797411 10.393274 -13.508122 13.160216 -0.9556888 -8.994694 0.94203043 12.118459 3.7018132 -7.9622345 -4.4508543 9.905195 3.20384 -17.57573 3.9705124 6.156994 4.2814965 18.228264 5.1857524 2.0616126 -13.01923 -1.3811393 -4.468705 10.748229 -0.820497 -1.3233901 6.810169 2.2212732 -1.6770409 3.8892975 5.739418 1.2300465 0.006847635 -3.1585333 -5.332333 9.847466 3.0207253 -5.8874884 8.062691 1.4176089 2.2905586 11.708542 6.793394 -8.074276 7.300603 -2.67237 -1.2913876 9.26273 -8.155741 -11.559439 -7.6581726 -13.068353 0.121858455 1.9814973 1.396454 2.0360718 3.2364464 9.64839 24.1403 2.079725 -6.043304 -2.1184 4.1136384 -2.875183 2.7838387 -3.6363878 -5.7386084 1.6381831 -1.6112498 -3.735349 6.997738 -2.1303601 -3.2273555 5.641222 2.904334 -14.091152 1.4659438 2.3958526 12.070387 11.275301 -1.0281056 -9.667151 4.552673 7.5492373 -11.5747795 3.7396472 -4.984495 -5.860441 0.096870065 -6.578961 -1.7531829 -6.5227365 -6.441122 3.7717886 2.3099217 4.3820615 -1.4906492 5.3480983 -4.9014235 6.6893854 13.455521 23.345808 -3.0259156 2.10564 5.7596416 -2.030164 -4.920931 -17.370865 -5.5350432 -16.51025 8.87705 4.842646 2.0507808 -2.7225723 -10.931283 2.7932177 5.138148 9.724146 6.23395 13.393092 -4.5693817 4.955879 -15.537537 1.6442531 10.265114 5.870215 8.553849	Acrinathrin is a cyclopropanecarboxylate ester and an organofluorine compound. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It derives from a diphenyl ether.
91825556	0.63521093 6.0534596 -1.2689954 -3.7289572 -3.0484335 -8.667528 -7.5299454 0.5513825 -5.551024 2.4096718 8.513528 -3.666874 3.7556844 -1.3530326 1.0290556 -1.3605508 3.612632 0.06103108 -10.1635475 5.268375 -4.4788976 -4.7583847 0.19389217 -9.065989 -3.288694 0.38691843 1.2274932 10.0806 -1.1264085 -6.1214647 -5.9640784 -4.041371 5.6458087 6.5289097 2.7441497 6.449278 4.0903816 2.815695 3.8488772 4.9516025 -4.4694624 -0.6384091 2.5739188 -5.235579 -2.9146574 -0.55620325 3.7335334 -6.5252614 -5.532488 -0.5276537 8.720237 1.636526 4.525577 4.4375186 2.9230971 4.6685925 -4.521133 -3.3333006 -3.4336402 -0.74303776 1.6711028 -0.90338886 -0.03373506 4.81057 -3.7840862 4.879905 2.8223464 2.1878877 1.7429761 0.8629018 5.0073047 9.223575 -5.134979 -2.2047954 -5.6035523 -2.466135 -4.451036 2.13192 6.0506034 6.7291756 -0.24923682 -5.4098682 -0.40201128 1.3052415 1.4594727 -5.345997 -3.6718059 1.9689096 5.3354793 1.5729294 -0.30284494 -4.0132174 1.3412309 5.310724 -2.3823915 1.640257 -0.4775508 -2.9285352 -8.680451 -0.45253885 5.9251738 -3.2539527 -6.259776 -5.8923163 0.25409627 1.206564 -1.629272 -1.20346 0.09446703 4.984615 0.22446078 -4.779182 -5.8643923 -4.639423 2.3328936 -1.6831155 2.3805628 4.86459 -0.38944715 3.9953187 2.7094555 -7.5976844 -1.1361427 -3.3723788 2.8629174 -4.292636 6.0661783 5.6135983 -0.9926516 1.2052865 3.7471232 -2.7393954 -10.59404 7.1152806 5.851015 4.1044617 -1.3837851 -3.3317037 7.5772734 1.5288113 2.3830984 0.8088923 0.39357835 3.4366708 7.087568 -13.173882 -4.2174892 4.819186 -1.8454409 0.34511536 1.3680267 -3.043854 -4.921133 0.4472693 3.6440072 0.4216325 6.026371 0.7021924 -0.70557255 -3.9932222 -4.660503 0.65705335 -0.06809171 -2.617366 1.2100226 -6.3520193 12.865873 6.432279 -6.590668 -1.1805282 -4.062935 1.5861338 5.23781 -0.17658328 3.541188 -4.7041698 6.0586696 -1.4570384 -2.7044637 -2.1590023 8.011368 -2.0583453 -7.704886 -2.0098104 3.3787668 1.3611904 -11.963912 2.7530875 -0.93620545 0.2640373 10.021736 2.7226307 1.9023728 -2.3112438 -4.3216405 0.51909363 9.697049 -3.8045495 0.21322307 -0.9514444 -2.223434 -5.0220876 2.2008743 3.5801058 -0.09567979 -2.1051116 2.6221008 -2.0631151 6.45824 0.87609017 -4.3294272 7.031509 5.4144297 -1.9524689 9.672055 -1.3925999 -5.6647415 -2.2772036 2.0369637 2.1287704 5.2384477 -1.7529422 -8.317107 0.90846115 -5.9584513 4.1117177 2.5228982 -3.0165415 1.6954677 0.031045616 4.180032 7.952795 0.16118221 -1.7023013 -0.6883389 0.36371893 0.11152752 -1.8836875 -5.2748103 0.66531456 0.92508256 -2.0847807 -2.6522646 3.1434753 -3.5529528 -4.4366665 2.9419932 2.5786471 -7.344804 -0.042842135 3.8313382 4.7491136 1.4889452 -0.61188525 -4.0194488 -1.6649747 5.0005207 -0.15611272 2.5612411 -5.945169 -0.575605 -3.003518 -1.589586 -0.26305118 -5.9449115 -1.2643399 2.2846208 1.7255672 1.4851964 -1.3056892 -0.6026268 -1.2083263 4.8419785 8.929431 5.384283 -3.9385872 0.6503464 5.5242553 -4.4598193 0.5969747 -9.332587 -0.62511146 -2.4261105 1.7381632 -1.757093 1.2817041 2.299737 -2.0568175 0.27105692 -0.4167624 5.665589 3.626696 0.16932255 -4.4476485 3.3200643 -1.0992737 3.1296442 4.4528966 4.9640408 3.312501	6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate is an oxo monocarboxylic acid anion that is the conjugate base of 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoic acid. It is a conjugate base of a 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoic acid.
46224596	-14.646342 15.030452 -15.068325 -6.341628 2.715078 -26.524012 -3.4187617 11.56649 -9.69096 11.902256 11.760387 -38.175144 -7.0748177 0.18506372 -3.4357324 -16.659628 -5.342392 -1.3642303 -39.685028 14.6805525 -39.211075 -26.239101 -16.792082 -30.963438 -13.323455 18.973703 14.6656685 24.346567 -28.370808 -21.461065 -6.165377 -16.866774 -2.477133 35.450924 17.25015 21.614775 -19.87421 16.88424 -17.649786 15.843357 -0.8793017 -8.245604 -5.308942 3.8438556 -39.356796 -7.5327306 9.697538 12.682693 -3.1694336 33.02996 9.88959 12.221121 17.107851 21.736917 4.8270583 1.6674883 6.9866023 10.838164 -6.282542 -16.095142 4.0649915 -7.179818 19.849957 17.00623 -18.845432 -0.7602264 27.562046 22.7984 2.3935997 -2.93252 4.5847673 15.291009 -24.429693 -9.336199 -0.7361387 -18.691956 -25.884872 26.272043 25.855549 32.86602 -9.07765 -20.908972 -7.6984196 33.151714 11.176587 -10.574744 0.12247184 10.386906 43.438858 -13.514053 -1.5811418 -2.104852 -4.8918505 14.811477 -10.768493 20.92746 11.905636 -4.3775434 -10.818768 15.699122 -9.008783 3.07662 -34.985798 -1.2215939 19.638205 -4.1907086 -13.000814 -4.2736006 1.0100763 38.927544 -42.425755 -18.270311 -24.465832 -4.7554727 18.51812 -5.948686 8.975486 12.76711 2.765304 45.132065 22.16295 2.4143243 -36.350983 -16.426739 26.351496 -34.84916 52.171585 18.843437 -1.1990607 33.68947 45.248276 -20.268011 -21.1109 29.931982 33.16496 -10.447655 15.165664 -1.1817548 42.436302 19.487646 -18.516985 -15.94878 1.6537147 27.643364 41.255722 -25.015812 -18.124622 30.2755 -23.300108 -5.377976 11.379978 -9.18596 -27.522299 4.763531 -3.4126184 -9.0919075 39.80356 11.513996 30.079395 -20.44079 -25.6618 4.5395 -43.537678 -13.395933 17.947914 -17.572756 34.55882 20.10956 -25.165625 -14.007835 -5.7519855 26.569767 15.97632 -5.8115487 -9.530392 -12.693826 36.99492 50.927654 -32.71906 -29.34775 6.2786837 9.325305 -17.947306 2.214168 27.406399 6.214435 4.734684 14.3200245 27.430603 15.973588 27.023102 39.338 12.59343 -4.4274426 -10.5488 5.57143 18.726154 17.75663 3.0439377 -5.892141 -15.260251 -34.073555 27.17544 37.322674 0.3632589 3.6904507 7.3583612 0.0714459 7.423956 16.153908 7.029579 3.3240902 6.764721 -9.453678 18.463032 11.767294 -11.347766 -9.5864935 -7.7203403 -5.315694 2.9636207 -9.8472595 -23.359566 10.243928 -39.628555 -18.158451 -5.960071 9.839386 -13.622921 13.326771 -6.7332134 16.035448 -13.358339 -5.804167 8.857108 0.07931219 28.003002 2.1807768 -4.347259 -5.073792 6.3919024 -7.452411 -3.3650222 -2.692027 6.1802 -6.2863183 15.374466 -11.9802475 -10.991488 7.383092 37.90719 16.580145 -3.497448 17.897753 -24.820572 0.34400168 28.30128 -23.425842 -4.708034 -6.352238 6.426352 -26.919245 -17.098688 5.927772 -1.815697 -2.9951558 14.561004 12.050948 28.723074 0.91132647 -0.0200429 -14.2238455 -3.6838036 20.973217 32.51176 -5.7664533 3.4323995 -4.959262 7.4228935 -20.622988 -37.88146 -9.020212 -11.75262 17.602959 51.711052 -19.392519 -1.7128488 9.495227 42.4293 3.7164876 33.21364 -21.390177 38.017773 -15.686164 -6.261372 -29.73432 8.141197 -4.0214677 15.886082 15.640411	Colistimethate A is colistin A in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite. It is a polymyxin, an amino sulfonic acid and a peptide antibiotic. It derives from a colistin A. It is a conjugate acid of a colistimethate A(5-).
10324367	4.3051605 1.3462856 -0.7873244 -7.938467 -7.6402416 -7.4687304 -2.6069825 3.5191696 -2.8533466 6.8071055 8.435698 -6.224965 0.2123418 0.8772174 -1.3166717 -4.9113555 15.335649 -1.2695159 -11.000185 5.6766934 -8.344614 -7.749288 -5.7352533 -8.967295 -9.385458 -1.5011153 8.288969 15.180137 -6.200078 -6.928634 3.3081303 -0.2728229 1.4193982 14.682912 8.830225 3.982285 3.246977 2.4912128 -2.6372273 7.3135695 -4.7158756 3.537811 4.7173977 -3.1493688 -6.9842544 -2.5306525 4.6561537 -1.2798866 -2.2824435 8.451621 8.588944 -0.17842826 5.1541705 1.6792603 6.036231 9.153847 4.0070996 3.002436 -3.0720944 -3.4342413 7.2623158 -6.2036915 5.543084 10.685034 -7.776612 0.92816705 8.040787 5.73742 2.5036902 1.384414 -3.682742 9.527187 -13.837282 2.2450516 -0.053643495 -2.2492123 -8.378451 1.1292881 6.0555835 9.445063 -10.477162 -2.2747285 -3.6349845 13.116289 6.8292556 -9.91465 2.556067 1.1444876 11.898686 -2.0415826 -0.8810883 -0.8646456 -2.1199443 10.758965 -2.6609912 7.422862 2.1990008 2.6849573 -3.1814525 1.3695896 4.649986 -3.5210412 -4.4945345 -1.729836 3.5788352 -1.561383 -10.189058 -2.9683607 -3.3317869 14.955562 -9.82523 -5.427912 -6.1685457 -0.65278614 3.5821817 -6.8497567 2.191108 5.7995014 4.3453913 9.53809 -0.112104595 -0.42676222 -1.7859474 -1.8349533 4.9104176 -13.023721 17.773293 9.257765 -0.98886037 11.833865 10.311261 -0.39536002 -13.403447 11.18206 8.005386 -1.4486518 0.1238402 5.3470006 14.126561 5.938964 -7.2788577 -7.2936244 3.2125273 7.7389445 10.209523 -15.039168 -7.568508 11.184797 -9.879178 0.83370274 -1.8530977 -2.59807 -6.724803 4.95 2.1288574 -3.2943504 4.634138 3.9460049 9.5364 -6.312584 -11.249475 0.807058 -10.380517 -8.139488 -8.22971 -5.994572 17.770699 10.362656 -10.231772 -5.5535393 -2.0114923 8.540641 4.0897956 1.6224821 0.24988675 -8.521017 8.057164 17.43388 -10.619152 -6.624728 7.8505063 -1.0675914 -5.2092643 5.7821484 4.9637365 -0.6638705 -4.184016 2.0488641 3.045707 6.296317 10.661015 4.8892064 5.4480996 -7.9170966 2.7532995 3.6233633 4.2355814 -2.6742263 4.468187 2.877242 -0.8766152 -3.936785 3.7711205 7.597927 -4.533674 2.8855033 4.6245766 4.756371 4.8684225 7.416792 5.4209995 0.33648005 -2.5626035 -1.1992166 5.6230726 7.744493 -5.822255 -1.6142237 1.6601108 6.0341387 7.6308184 -2.6658943 -7.066923 -0.75640523 -9.285781 -2.9975643 -2.8011637 1.0525182 -4.858204 8.741536 -1.0368261 3.254602 -6.1900377 -1.4968051 3.6278927 6.763243 4.867436 0.7565535 -1.2349452 -4.237932 3.7740977 2.9377122 -1.1680765 -2.5955245 -2.624308 -2.050213 1.3565775 2.915839 -7.928084 0.5866613 9.094919 8.722966 3.3381107 4.4575114 -6.508393 4.8146706 6.4334383 -6.6099033 5.0936465 0.68491054 -3.3113697 0.40956372 -5.4869094 -3.973874 -2.9908445 -2.3032625 2.8029854 5.4732814 10.799285 -2.4272165 -1.1651907 -4.119732 1.5367414 7.2737575 10.627081 -9.576121 -6.415544 1.976523 -5.4921484 -2.691612 -13.804396 -1.5235956 -5.8494716 1.4229212 4.319881 -3.7315395 -6.70205 -1.1088982 8.862895 0.9688695 13.609379 -2.810622 14.388823 -5.594367 -4.886608 -14.750094 1.9148059 4.082446 3.638105 3.8413107	Boceprevir is a synthetic tripeptide consisting of N-(tert-butylcarbamoyl)-3-methyl-L-valyl, a cyclopropyl-fused prolyl and 3-amino-4-cyclobutyl-2-oxobutanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a hepatitis C protease inhibitor, a peptidomimetic and an antiviral drug. It is a tripeptide and a member of ureas.
16723566	4.4689174 8.123533 -5.4619975 -1.4992522 -7.5594373 -7.0311294 -9.626067 1.2332177 5.937618 8.850203 4.0573587 -2.187779 0.8145713 14.605854 2.5407062 -2.7466877 11.163937 -3.0230913 -13.299227 5.6059856 -1.9868162 -12.916933 -10.873399 -1.1210847 -7.7206736 -1.6074629 2.3929746 14.582899 0.42710707 -6.637993 2.4648829 -3.6133802 -0.92195046 6.8169475 11.119306 -0.4316278 0.9882293 5.769138 -2.6132448 -2.4086552 -2.5444155 8.3358755 11.113364 -4.599031 -1.663317 -10.1977 2.0655303 -2.4916852 0.7431955 6.9686284 10.568119 -6.4816623 6.8927426 2.6873937 4.764787 4.179137 -3.1663609 0.9204124 -2.2404988 1.1043731 5.7238693 -4.1222944 -5.0754986 11.465633 -5.849293 0.928203 5.127914 5.2320848 2.5633488 -0.5527244 0.060797304 3.9847567 -6.2265115 -1.735807 3.686282 -2.9367115 -9.477196 10.735785 6.898342 8.63189 -5.6632686 -2.4682338 3.9277089 7.5391674 1.363353 -6.1985226 3.512122 -5.9738994 12.714969 -6.629453 -1.7394465 0.994591 -1.5040598 3.6577065 -5.414222 1.5178081 5.061384 1.9329981 -3.0890086 -5.1092606 2.251825 -11.431465 -10.557979 -0.52178633 5.5970974 4.1797256 -2.5242145 -8.979206 -0.9159736 2.6460166 -3.9888768 0.8067864 -0.5733622 -2.499058 8.84988 -5.1261396 0.031073093 0.06174919 8.222182 7.4382386 2.364459 0.7911952 -2.0140357 -4.504211 7.294012 -14.8276415 12.797942 2.6159458 -3.308865 10.446547 5.862904 4.0367556 -12.80633 5.7348886 16.609808 3.3672874 3.6132083 4.0542727 9.097606 13.939027 -2.335174 -3.7986474 -3.7883694 5.537454 7.9682083 -9.318726 -3.7473814 5.8576107 -9.857628 -1.4259951 -0.25952947 -1.9069029 -14.644994 4.311221 4.9377246 -3.32944 8.289846 6.498483 6.032338 -7.4954586 -10.544682 3.433675 -4.688642 -6.2804546 -3.3436291 -1.235033 12.815674 7.6716723 -11.478354 -3.6614723 1.7342658 6.780899 3.8285167 3.192073 -3.3282628 -3.2051344 3.5051403 10.977251 0.6148433 3.4763126 0.06048268 3.4855282 -9.944407 -2.6900032 1.4978868 -3.4973595 -9.07311 2.5010417 4.0807567 0.79322207 6.438019 5.573675 1.9806528 0.20928021 0.7534402 -0.2934211 8.07814 -1.5198561 2.493969 5.7562327 0.16459037 -7.47457 3.774019 11.841583 1.4946041 2.5764346 5.264111 -3.7430983 6.3831277 6.2021465 3.3165998 0.08263028 -2.8259623 -7.03475 -0.20106399 4.7554727 0.49863908 -1.7437397 2.140852 -1.1022205 2.2415965 -4.8500414 -5.06823 4.546413 -4.873348 -6.446364 -1.6388613 0.9083621 1.5988115 2.8295274 4.858031 3.6153238 7.1629624 -3.8118956 2.3142035 2.8670013 4.021892 -0.37826264 -3.1555638 -8.448635 -3.3621688 -3.099187 -6.9847355 -0.30283713 -0.919566 -4.4769754 1.9690723 1.4650178 -5.083891 -8.342111 4.139991 6.424438 -3.0962474 1.662327 1.6698449 4.9941597 5.1355844 -6.2117157 0.73504615 0.2452238 -5.605196 -1.10605 -4.159005 -3.4360685 -9.3485775 -2.2838886 0.93914175 -0.051618665 3.0766897 0.96145374 0.0394385 -2.4438086 -0.46267962 10.043938 4.8901725 -5.0135145 1.7741097 3.2668746 0.37069985 -2.664959 -15.434168 -2.9301198 -3.3414862 5.8423533 2.5449245 -9.033435 -8.021014 -1.5638847 7.638748 3.7333448 3.7272348 -0.9880754 15.661542 1.0751381 -2.5391996 -16.074701 4.648513 -4.541735 -0.071192145 8.489094	Michaolide D is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a cyclic terpene ketone.
132282125	8.350096 20.984257 7.1662755 -8.306785 6.5271606 -28.035784 -4.456465 16.085367 9.094949 14.653988 16.027159 -13.589326 -5.4263163 10.325159 6.7312055 -9.921547 7.43255 -2.36969 -38.494934 14.796997 -23.759623 -24.070908 -21.73331 -18.034203 -20.130953 9.093214 4.2576447 20.25283 -7.9173284 -16.657555 -0.5562835 -3.3250732 2.9727337 18.098907 24.85354 8.292465 1.9556216 23.324364 -1.7186131 4.8578234 -18.21892 -0.15957707 -2.6370783 -7.6043487 -17.978308 0.492756 8.34401 0.64972824 -3.741444 13.497023 24.466967 -3.408312 17.01263 9.36437 22.892885 -5.204365 2.130241 0.79151064 -10.1571245 -11.595424 6.4213963 -13.867357 8.794447 16.363008 -3.6102755 -2.1749096 8.697183 2.7271886 5.795146 -1.5453899 0.31337148 9.288046 -23.083366 9.572613 -1.678061 0.05350226 -23.584137 11.458804 5.972078 7.4358873 -13.268629 -13.713761 -1.9993777 8.105255 4.5972705 -4.083139 15.155125 9.017906 19.308577 -10.209132 -4.6594744 0.2654442 6.854008 3.1363358 -9.046535 -0.5638379 17.247292 -2.1809871 6.769419 2.3064227 12.926768 8.213517 -13.834743 -2.4116628 0.0067842714 -0.5497345 -0.29571897 -3.6931968 7.823008 24.77091 -21.61117 -3.3116636 -10.268318 -2.1316395 20.63589 -2.9432256 -3.6373808 1.2222981 17.360842 14.736677 22.50496 -1.8585454 -29.049984 -2.2268887 13.619947 -31.30318 33.336456 17.925716 -6.133729 23.055853 13.461856 -0.4142495 -22.207722 23.25564 30.682518 3.7488403 10.66247 -0.15900299 30.68655 19.659344 -3.66036 -5.981197 3.8897312 17.94888 32.816925 -24.567684 -7.696269 32.83299 -26.633413 3.9156904 17.958168 3.7648268 -24.897503 1.6672373 -6.9166427 7.0575995 24.079308 24.125263 28.744692 -12.592118 -20.54286 2.8673475 -23.614439 -11.407017 10.424789 -12.467973 34.45928 15.7376585 -22.452074 -0.2954646 10.571961 16.37922 12.020998 -8.0495 0.3432709 -7.5458302 28.483019 14.073958 -1.1921871 -7.498073 -0.49557856 0.17429328 -11.120272 -2.5941296 12.552021 -0.13193819 -2.776997 -5.341741 4.4618073 0.5374239 17.02476 16.57549 2.6513815 -2.1952133 -7.406431 6.522494 2.788385 -1.8903196 -1.4883529 -0.20945862 -10.127041 -10.835057 13.831454 22.36753 4.917252 2.7434301 1.6102614 -2.838117 12.006739 15.63871 2.969971 1.307203 -3.0308652 0.45131308 -2.360791 13.821956 -4.8317575 6.7718983 13.846609 -1.9776936 -2.9943044 -8.279708 -9.685301 9.799645 -19.55014 -13.488538 -7.3818803 0.6040595 1.845669 -1.0952297 -1.0422196 13.426799 -5.0848713 -6.750735 0.5309869 2.4266167 23.626516 -4.5119295 -5.729391 -6.8481393 6.6732244 -1.0603017 -1.7894711 -7.280636 16.025185 -0.33541983 4.348706 -7.4863567 -3.7185898 -2.1769626 15.933186 8.36215 4.427665 1.746196 -0.52743626 10.443049 6.458641 -24.508907 -7.289282 -3.6951492 -3.900429 -9.850974 -2.5993662 -4.296778 8.528781 -5.8275595 7.073579 3.2891912 13.299413 -6.929055 -1.2606971 6.5600057 15.477643 -1.3109301 27.00263 9.575571 -1.2651169 -16.813408 2.0225697 4.6490717 2.264256 -9.348466 -8.301158 0.022830572 16.17137 -12.159742 -2.931263 -9.595442 12.448314 -3.5381355 17.644873 -1.638058 21.267721 -6.7768636 5.5846143 -22.382992 -3.012644 7.783099 8.228621 10.059393	Oscr#12-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#12-CoA; major species at pH 7.3. It is a conjugate base of an oscr#12-CoA.
7239	-1.3829978 2.6683238 -2.102393 -1.3597308 1.624088 -2.3692193 -4.8378334 0.16704032 -1.8534821 -1.315681 2.8045154 -1.4945158 -0.6369771 1.5130892 0.9353886 0.31460327 0.6159868 -0.06451595 -5.325122 2.2971265 -2.8934283 -0.99625725 1.3218647 -2.1373777 0.61182845 -0.42407078 -1.4221209 2.4650385 1.0426755 -1.8394606 -1.7580484 -1.8984804 3.44939 2.2325814 -0.8686347 3.3296926 1.9502478 0.2853723 0.41585332 -0.6754117 -2.3124063 -0.65894234 1.5545614 -2.859753 -1.5116091 -1.662527 3.7022178 -3.537894 -0.9481845 1.0970248 2.5056784 0.88309467 3.5758982 1.1435784 -0.025881976 1.8163507 -2.5157783 -2.116619 -3.6351109 -0.06595656 0.5745181 1.3392609 0.7562233 1.9291067 -0.92399704 1.7176365 0.044157386 1.9651694 -1.5259306 1.8078539 0.2952907 3.5609872 0.14906657 -0.7865894 -0.65090144 -0.48690233 0.36385334 2.2243288 3.6856537 3.2628822 1.846395 -1.4888587 0.23178601 -1.0719359 -1.4394487 -1.012584 0.30539852 -0.2762217 3.5656376 0.44970095 0.03685289 -3.2490733 0.4010257 1.8388731 0.060334094 1.833444 -2.4253051 1.5927572 -4.0325375 0.13729942 0.52051467 -0.813722 -2.903289 -1.5699943 1.4888667 0.61961365 -0.021077454 -0.78611606 0.72055125 0.035326213 -0.43810964 -3.6671348 -1.6701776 -2.0966759 1.7346994 -1.8263315 2.0677695 1.5304924 -1.4450071 1.1658943 0.644207 -2.7185144 -2.4252903 -0.69902116 2.397692 -1.3743023 0.8452786 0.82855844 0.75135016 -0.24879524 1.4761764 -0.9323887 -3.6986403 2.7874231 2.526191 2.0730753 -0.78001964 -2.1631765 0.20785102 1.121496 0.6038097 0.07330164 0.07834688 -0.018829882 3.386856 -4.230837 -1.1450509 1.5925148 -3.1961193 -0.109450616 3.7832248 -2.447355 -3.8238056 0.6490875 0.7507347 -0.19390073 2.6537647 -1.3923595 -2.0621116 -3.1978474 0.7590933 -0.90241164 -2.6810048 -0.9278845 1.0477935 -1.8881109 6.0975 1.8883166 -2.0713768 -1.4470333 -1.5142652 -0.7097994 3.8495483 -1.3140616 2.3538978 -2.85542 1.3748074 -2.7774343 -2.7955563 -0.15688756 3.0294697 1.0977482 -2.1224592 -1.2567362 2.7229593 1.188121 -3.928444 1.6723466 -1.3885877 -0.6124051 4.262578 -0.30113706 -0.6544237 -1.5459783 -2.9706016 -1.6933256 1.8644675 -1.9087833 -1.2491422 -0.9003195 1.8097341 -5.0426307 1.9666829 0.7383447 0.781827 0.38955128 -0.9563759 -0.89302915 2.5445895 -0.18573032 -2.5632315 4.078687 1.9411398 0.82242 2.4128318 -0.09186004 -1.8493704 -0.31431153 -1.9568543 -0.6617705 2.7801778 -4.8859415 -2.3149874 -1.5259659 -1.5451937 0.018551528 2.5781827 -4.170949 1.4609083 -1.7231864 2.6152508 3.9647613 1.9350189 0.51284254 -1.1698143 0.24949192 -0.35998505 0.39356983 -1.028851 2.0047772 -0.65896523 -3.4049137 -0.59088296 2.1108913 -1.922613 -0.9603175 2.6892524 0.4147331 -3.138815 0.20238581 0.17136946 2.6136131 1.6125776 -2.0971322 -2.5594335 -1.2989554 2.3244722 -0.35527337 0.7866663 -2.6683233 -0.48470336 0.4462345 -1.9475582 2.275104 -3.1500537 -1.7684128 -1.7652497 0.44827405 0.49740747 2.2888055 1.5970209 -2.3288195 0.93035996 3.703484 4.928337 -3.3389776 1.1245996 3.270286 -1.7268443 -0.13084826 -4.4207506 -3.3406947 -2.217988 3.097399 0.31058383 0.9424776 2.6428006 -0.9979199 1.1075704 -1.5253505 0.7402035 2.3910005 0.97918326 -2.713225 2.8503358 0.26869994 1.1250352 2.4794123 -0.53133583 1.0942806	1,2-dichlorobenzene is a dichlorobenzene carrying chloro substituents at positions 1 and 2. It has a role as a hepatotoxic agent and a metabolite.
42638980	-3.1865845 2.945266 -3.10431 -0.94795156 0.11339976 -4.300581 -4.778632 3.2398562 -0.098805666 0.72545797 3.2050395 -6.4945836 0.9911622 11.777093 4.434684 -0.97402906 3.5908506 0.45007375 -10.758491 4.15963 -4.4334154 -0.7069868 0.20476949 -4.7177043 -1.3290476 -0.9673123 -2.0191793 7.2858577 -1.2343936 -1.4875184 0.5310444 -0.18195572 5.1166854 3.3847377 2.2363715 3.8653283 1.2632197 1.4401833 1.407568 -1.7722014 1.287934 1.1640506 -2.327099 -5.369373 0.21136907 -2.648475 7.0074415 -3.5953853 1.7180698 2.0296996 4.4120755 -2.9539866 2.6437178 5.1203513 -0.86190295 -1.7193627 -2.6104789 -5.2777257 -4.8256035 -1.8051436 -2.4779298 0.7783104 -0.8420688 1.0431204 -1.888866 0.454972 -1.7228088 1.491682 -0.8510733 3.013913 0.676123 0.48068306 -2.3716424 -0.8350969 -1.9680183 -0.6624305 -4.051318 5.383769 7.9852166 6.3806477 0.6849461 -3.2062633 1.1682312 0.7210848 -1.8909024 -0.7750607 0.69436026 -2.3676045 5.588479 -2.91017 -2.5374827 -4.286986 1.1941133 -1.0917171 1.3407702 2.9150965 0.17137945 -0.30093753 -2.26325 0.040777072 -1.8801861 -4.0737844 -5.5806756 -2.5278404 3.6867552 0.9030988 2.5806124 -3.672371 1.2914056 1.3589408 -2.8736482 -2.3147802 -4.156089 -2.7724946 6.8265395 -3.1699593 3.4877908 0.4742945 3.6376963 5.0367417 2.7852058 -0.77441365 -6.0161076 -0.9924936 5.912273 -5.149 6.245166 2.8203554 -1.5743915 3.7471225 4.1594286 0.38972947 -8.361405 1.935214 8.324522 3.2705195 -0.5203158 -4.199322 3.4607768 7.9190903 -2.6934025 -2.1334677 -1.3652525 4.835835 6.766722 -3.9936826 -0.86755544 2.3714998 -6.2345476 1.4399655 5.173404 -2.054634 -13.971168 1.0599861 -1.0792447 -0.58378714 5.0083323 0.2072139 0.022448778 -6.395747 -1.0570186 0.40345004 -4.435212 -2.35808 5.1948724 -4.588699 6.3956876 3.6865404 -1.3116438 -2.337725 -0.62556946 -0.62681997 5.8259277 -3.6211135 3.9327927 -2.6167355 1.4085352 0.11974548 -1.9794806 1.369673 5.6678915 -1.4991283 -1.5372303 -2.9278257 4.854008 -3.7134414 -5.449368 2.8499002 -0.68712735 -0.6466208 6.4406314 -1.9328209 -0.28011417 -1.8879198 -4.8241696 -0.92135876 0.5907314 -4.716692 -1.3045416 -1.8563087 3.3613224 -6.5494847 3.3624864 1.6815047 0.36017075 3.1098819 -0.7333616 -2.4029634 6.036952 2.828527 -2.9595423 7.1872373 1.7303684 3.3729262 5.4107103 1.5590249 -0.21313196 4.5116706 -1.5817896 -1.425844 2.5711179 -9.711719 -4.2057586 -1.7886505 -4.99435 -1.1776544 6.7474117 -4.626293 3.47244 -5.5789084 1.5803325 6.7575145 1.2465886 -1.5412968 -1.3327925 -0.19035053 -1.4493177 0.12629312 2.2548356 0.468711 1.7635064 -6.3224745 -2.6243613 0.30122966 0.9166203 -1.3055502 4.338124 0.7206949 -2.1897473 1.9581633 1.5540007 2.9719055 5.9344397 -0.2798575 -3.7344396 0.04376951 1.8506788 -6.485888 2.4181917 -4.8345957 -1.3493986 -2.4867618 -5.453605 3.7946851 -6.9137096 1.2673558 -2.5992708 0.85042876 0.07224137 3.5080185 3.3768883 -2.1322718 1.2024164 7.6290727 8.720349 -4.653186 4.3118143 4.0128603 0.28208742 -2.3803093 -6.275565 -6.5718126 -6.886608 4.446297 2.7715633 -4.6363173 2.7777963 -0.71191216 3.4646814 -1.8508725 0.66239965 1.5683999 6.31832 -4.7236376 1.8321241 -2.0601661 0.19350278 1.8258014 1.7214913 2.0533364	5-bromo-8-methoxy-1-methyl-beta-carboline is a member of the class of beta-carboline that is 9H-beta-carboline substituted by bromo, methoxy and a methyl group at positions 5, 8 and 1 respectively. It is isolated from a marine bryozoan Pterocella vesiculosa and has been found to exhibit moderate antitumour activity against the P388 murine leukemia cell line. Additionally it shows antimicrobial activity towards the Gram-positive bacterium Bacillus subtilis and the fungi Candida albicans and Trichophyton mentagrophytes. It has a role as a metabolite, an antifungal agent, an antineoplastic agent and an antibacterial agent. It is a member of beta-carbolines, an organobromine compound, an aromatic ether and an alkaloid.
71298077	-3.4090748 6.9669776 3.1909232 -1.8014247 -0.78693223 -16.499907 1.0644515 -0.40875193 8.550477 3.4838989 0.18114889 -4.190357 -7.841512 3.968442 3.0695496 -1.4295363 3.8225152 -6.9240136 -19.727211 9.322081 -5.590493 -12.939622 -9.563146 -5.0385885 -6.2816944 2.3562279 3.0016701 5.427026 1.16993 -5.586725 3.0641818 -3.275611 1.7455801 7.3964763 13.373351 1.330142 -4.495077 8.658764 1.4237233 0.4927112 -8.670806 3.3032906 -1.3762383 0.23770545 -3.372781 -0.5780635 -0.97250265 6.7030783 -2.076392 17.660048 6.1572113 -2.2435822 8.1711855 1.7038531 11.447365 0.21686022 -1.8928088 9.257268 -2.7865143 -2.5548675 3.911338 -6.630469 2.7160487 5.71205 -5.334835 -0.081801295 5.6821337 3.3035066 -0.80016434 -5.092537 0.67039996 4.6326084 -8.5996065 2.5341144 -0.73719144 -4.898094 -13.322891 8.933761 0.2256715 2.3577812 -8.968172 -6.2142267 -4.122712 2.7082775 5.5553346 -3.1402328 8.032327 2.822346 8.487967 -2.1654665 -1.0566726 -1.1664258 -0.7246022 3.4101176 -1.3706198 -1.969283 6.510184 2.295001 -0.64639384 -2.60574 8.419021 -0.8596581 -11.48532 -1.695487 7.648033 2.3661954 -2.5135198 3.3978531 1.3513134 4.096053 -6.382461 3.5111787 2.0708473 -1.7726321 12.058631 -7.948429 -4.6788273 5.1651287 8.383438 6.564261 6.4481096 3.390359 -10.094828 -3.2299962 5.6554537 -14.610414 13.111586 8.327783 -10.209136 6.470966 0.522455 4.6398125 -11.252651 13.646186 17.53733 2.229512 3.0673053 -2.5741432 15.1324215 10.5040045 -6.4837 -0.79943675 3.427453 5.0547156 17.968805 -8.223077 -5.6541142 13.3300905 -10.03657 1.075841 6.1303916 3.5436866 -9.006561 3.9146054 0.8514186 3.9597764 15.802184 8.86881 16.006071 -4.1834245 -14.780338 0.24240513 -7.5764594 -1.2597998 4.9510555 -2.1100655 22.214779 5.33385 -8.782914 0.9026941 5.920244 9.008604 7.0129232 -2.0571923 -3.2691998 0.8051909 12.921483 12.508434 -3.7754257 -2.2946744 -8.479875 0.4842163 -8.8755455 1.201566 1.5255917 -2.4832454 2.5954132 -5.3969336 4.208681 0.53559005 6.105423 5.041237 2.1450741 5.232992 0.98590916 6.16906 3.0831573 1.7726413 2.117866 1.5628234 0.78112686 -0.9739804 4.976542 10.967473 4.6884065 -1.0920168 -1.0035515 -0.53016037 -0.195238 5.7048836 3.0090075 -1.6120441 -5.550542 -2.2575414 -3.8992145 7.080424 -2.449638 0.2910546 4.880631 -4.580618 -1.0895241 0.12223184 -1.0921026 9.3933525 -5.2299147 -7.6069856 -7.342528 3.9516766 1.8736285 4.7852125 -0.024262458 2.3005257 1.4057713 0.89543915 -0.43922582 0.18669692 8.066372 0.099857196 -11.77352 -5.8435364 -2.421097 -1.0856822 -0.7081762 -2.4924405 8.468669 1.7108427 0.794827 -5.413016 -2.877285 -1.1541312 4.3625517 3.4206235 -4.886717 5.352234 5.0861983 5.360088 1.1384239 -11.839988 -4.8921237 3.547984 -5.082424 -5.6590233 2.5803826 -0.6476655 1.8406594 -2.9233942 5.960296 4.394539 8.931583 -2.7893689 1.2927097 0.53311634 -0.33259457 0.5702672 12.843461 12.718598 -1.6704316 -5.7334156 5.8709245 5.5261135 -0.516691 -0.83063823 2.8284507 0.93952215 9.166704 -7.2416406 -5.799605 -1.8735259 10.429489 2.8120804 5.0189905 -6.10295 15.297148 -3.0774438 2.5659401 -14.067392 -2.7032104 -3.4370253 7.3946896 3.8970442	Beta-D-Galf-(1->4)-D-GlcpNAc is an amino disaccharide consisting of beta-D-galactofyanosyl and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-galactofuranose and a N-acetyl-D-glucosamine.
17432	2.1263092 4.9130845 -2.1503675 -0.9773578 -0.9163636 1.1174178 -2.9902148 -0.3775746 -2.264089 1.7487497 5.809784 -2.046716 1.3746389 2.6865664 -0.006880626 -0.6635774 1.657131 0.7083849 -6.7415843 2.878304 -3.744718 -0.9454355 -0.11458275 -1.6453351 -5.260393 0.33752495 -2.3759868 3.3602877 0.93359834 -2.2070084 -1.2630075 0.85420895 3.1876853 6.1719847 2.7908974 2.77315 2.4246514 0.6458353 2.0498576 -1.1427234 -2.4895396 -1.7770875 -0.38178962 -2.4998958 -2.0068233 -0.042781025 4.582784 -5.139857 -1.5742025 -1.5241324 2.8452811 1.0071647 3.7156293 1.8237506 3.078333 4.4622426 -1.487342 -1.9222285 -3.4929237 -1.7537618 1.474977 -1.7716659 1.9617894 5.750588 -0.16101313 0.18683937 0.9725604 0.08352262 0.17754774 1.9889538 -0.20534827 3.1208837 -3.274381 -1.1758404 -1.1930088 1.6604536 -0.58562964 2.4104846 3.8675535 1.866305 0.7453786 -1.3800449 2.2335305 1.1648854 -1.2483233 -0.36765146 1.5408084 2.2416482 5.382015 -0.73090756 -2.1350915 -3.0074303 0.6305613 0.92964 -1.8469496 3.7060506 0.85656255 -0.07975154 0.94251966 1.6022524 4.3123426 -1.4888542 -2.172918 -1.5585393 -0.44061524 0.13633043 0.78492194 2.0597463 -0.64447737 5.8882213 -1.9624889 -2.6434696 -3.7339501 -3.0714874 -0.5415337 0.658136 -0.039441615 0.7399796 -0.17979947 1.2907311 2.6975212 -4.3894496 -4.5436544 -0.71925735 2.274418 -3.1118631 5.6875167 1.5440859 0.7665834 3.5678523 2.3974335 -3.3384285 -6.653569 4.7109056 5.0648923 1.1308873 2.098343 -0.45819068 3.0817611 -0.22906564 -0.4957729 0.23935911 0.2690261 1.8596822 3.1184037 -4.7007613 -3.3568923 5.4240656 -3.9748359 0.78063893 1.3976247 -0.8696784 -2.9456172 0.99290454 -0.60918134 -0.19907342 3.3537872 1.8706006 -0.86581486 -2.5417075 1.0966848 -0.77350825 -6.769469 0.17331813 -0.221416 -3.6841385 7.5968814 3.509801 -1.52296 0.06825549 -0.18692812 -0.34740973 3.4261343 -2.1918633 2.8180432 -3.1334224 3.5371554 -2.10683 -0.19631249 1.1591606 1.26899 0.7011186 0.026489347 -2.1673064 2.901794 1.0156369 -3.0200055 3.0449307 0.053723443 -2.3585575 5.213535 2.0450196 0.0024442375 -2.161871 0.3164059 -0.35768878 0.48814037 -3.7697165 -0.46879244 -0.24797581 1.7971584 -2.794185 2.358534 1.4249825 0.8381372 1.1831405 -2.270952 -1.8803352 1.7081248 0.52080977 -1.9591454 3.9869084 4.834775 2.7242975 4.1780996 2.9603157 -0.9674771 2.592439 -0.47660476 3.1737263 3.9031932 -6.877238 -1.5361336 -1.0993316 -4.8446994 -1.375372 1.8897158 -6.721765 2.708356 -1.8845242 2.1543093 3.7545679 2.5332615 -1.6658428 0.86708236 2.41006 1.0989723 0.64087915 0.45122415 1.8097506 1.8277775 -3.9696002 -0.099003404 1.2482651 -2.0146618 -0.040624537 3.642739 0.67176133 -2.9236877 -0.14171499 0.6839796 2.8181796 5.172661 -0.12614195 -2.425514 -0.4124751 1.464021 -0.6240095 0.89969546 -2.9548357 -0.20594403 1.482377 -2.7286508 0.8852006 -0.073117524 -2.0561125 -0.3542832 0.3568886 2.5305495 1.7342196 -0.37682605 -0.30504742 3.0894873 1.1527045 6.9048147 -4.445064 1.0643924 1.386265 -1.3811697 -1.0684407 -2.3831162 -3.3400514 -4.153585 2.6717904 1.8606383 0.8282037 0.5411188 -1.7321892 -0.6400805 -1.3242575 2.0277333 1.2745149 1.1880898 -3.6339471 3.8188303 -0.55886793 -0.103478216 7.0132265 -0.06202495 -1.3878282	Etridiazole is a member of the class of thiadiazoles that is 1,2,4-thiadiazole which is substituted at positions 3 and 5 by trichloromethyl and ethoxy groups, respectively. A fungicide, it has been used particularly for the control of Phytophthora and Pythium species in soils. It has a role as an antifungal agrochemical and a nitrification inhibitor. It is an aromatic ether, a member of thiadiazoles, an organochlorine compound and a thiadiazole antifungal agent.
13456600	3.0819573 4.6544924 -0.66160977 -2.381818 -5.5668225 -6.650119 -4.132787 -0.18529725 6.781761 4.940316 4.4108105 -2.9819767 -1.4750026 7.7880874 1.5889778 -1.0157303 8.453481 -1.8551604 -12.44365 3.8686 0.40198582 -11.258375 -7.9839354 0.424803 -5.2820115 -0.6485982 0.1647315 8.53491 1.0052339 -6.466037 2.9118817 -2.4353871 -0.5795112 4.998329 8.882068 -0.7942175 -1.067813 6.420562 -1.4949197 -2.2187312 -5.005827 5.6572275 7.26681 -5.4861283 -0.41943017 -3.2178376 -1.0806155 0.6717244 -2.361272 6.113806 7.154617 -5.5788765 4.0695157 1.6660473 4.419888 4.49213 -3.5552998 4.071104 -2.528557 0.50579995 4.9977617 -4.1320577 -3.114957 10.941166 -3.7567508 -0.8024409 4.686998 4.8214846 1.5496153 -2.8511524 -2.3809025 0.8825473 -7.2894897 0.5700156 2.0525944 -1.8177401 -5.9908037 9.880121 3.7868087 7.011453 -4.0456214 -1.8308057 0.345973 6.2933187 0.5788423 -3.93699 4.966215 -1.8808655 9.473253 -3.9616709 1.5556993 0.73537 -2.2886858 0.9186619 -3.5831091 2.3141537 4.2152963 3.090869 -2.7627118 -2.7895155 3.2431915 -6.528728 -8.01911 -0.14637761 6.052474 3.5980422 -0.5331134 -6.8944535 -2.57039 5.3604503 -3.5919719 2.6712618 1.126482 -2.6996577 10.280279 -4.363446 -0.521578 0.6832111 5.5345006 6.751157 2.2169552 0.8586875 -4.169912 -2.0989692 5.7569666 -12.21646 8.407565 4.704589 -2.0044777 7.749507 2.0419629 2.9875593 -9.936813 6.6284127 13.775344 3.9597266 3.3689752 1.8739271 9.821117 9.633445 -2.6264188 -0.85766983 -1.4527013 0.9578226 6.1243296 -8.16713 -5.8365526 5.738025 -6.06781 -1.6325727 -0.4094402 1.5339539 -8.610566 2.8035285 2.8989058 0.07422967 7.553732 4.8927827 7.0470037 -4.697234 -7.470922 0.9466992 -4.3469906 -2.8400652 -2.6699953 -0.7731476 14.054768 5.5978765 -10.199122 -2.3130841 3.9892669 7.019429 2.9935143 0.96947974 -4.198828 -2.5501368 4.786949 6.799945 -2.4067142 1.4645634 -3.7285845 2.0836318 -8.993322 -0.29261094 0.95829946 -0.6594357 -4.4455647 2.689252 1.1375625 -0.15815726 5.0066185 3.7629335 0.31885162 -0.4234597 4.204691 0.070488885 6.0840473 -0.44266546 1.6547763 3.1367114 -0.27076033 -0.58334315 0.8334437 8.27199 2.8958158 1.0909041 5.0296845 -0.55502576 3.276666 5.131548 1.3933189 -0.25803763 -2.9334724 -5.8648725 0.25545573 3.6029074 -0.42176738 -0.21257174 2.4381776 1.7692156 0.81262344 -4.964423 -3.799931 3.5698287 -3.7946773 -5.6558166 -2.169123 1.2510929 2.9512374 2.198697 2.8549485 3.7898557 3.0257623 -1.7354933 -0.16034889 2.348244 2.993744 0.00066333637 -5.6099133 -7.291689 -2.7698603 0.33010858 -5.863205 2.4078012 -0.9925801 -3.4076283 0.5379622 1.6345049 -3.8769314 -5.3391356 2.9163132 1.627405 -3.1087074 2.3118248 1.1792213 4.3226085 0.8262467 -4.158394 0.4632946 1.238873 -5.2139854 -1.6327232 -1.6555707 0.147009 -2.41082 -2.9781096 0.8031025 0.33336058 3.0120106 -1.5037249 1.3910006 -2.1314154 -1.1447012 5.8844624 7.5920486 1.9159728 -0.16446772 2.8708973 -0.5823337 0.7603953 -6.9881334 -3.8797565 -1.3992115 3.5569143 2.5519023 -5.395258 -5.5884976 -1.6589668 7.353397 3.874022 3.9876037 -2.3742926 13.816453 1.3843995 -1.652123 -12.089314 2.5291827 -2.3252661 2.7932103 7.140501	15-acetyldeoxynivalenol is a trichothecene mycotoxin that is deoxynivalenol acetylated on the oxygen at C-15. A skin and eye irritant, along with its 3-acetyl regioisomer and its parent deoxynivalenol it is considered among the most commonly and widely distributed cereal contaminants. It has a role as an epitope and a mycotoxin. It derives from a deoxynivalenol.
9548878	4.465308 7.790793 1.372755 -5.7986526 -2.1554992 -7.249532 -4.9671454 2.510479 -8.88411 7.4047003 11.298546 -7.0998516 4.934307 3.408784 2.510816 -4.3890657 5.2369027 5.6731973 -12.903058 3.8690958 -2.7655036 -3.2937858 -0.6743369 -10.047813 -5.670145 5.9445715 3.9685652 13.440625 -6.2087393 -6.465041 -1.7196958 -4.7836804 -3.2649236 5.678284 12.519351 8.022938 -0.70769596 8.337954 -0.14747505 5.8321924 1.275181 -7.4337726 -0.8626642 -1.1451533 -8.68343 2.9117332 -0.67228734 1.3847065 -2.6916392 2.8681765 7.0913124 5.6052322 5.991866 5.954159 1.8654903 -4.9279466 -2.1373096 1.1052872 1.8069141 -5.2656193 0.62482566 -9.171105 -1.2845256 11.204428 2.742974 -0.21515116 2.191202 0.18304513 5.7560487 -9.4619875 5.7344713 -0.69578314 -6.0139627 2.2816215 -1.098215 2.3131704 -5.6361895 8.47772 3.3199615 3.6122477 -4.366291 -0.28112337 1.9658029 10.742896 1.8918366 -1.6548753 -2.6104953 -0.06652878 10.190578 -6.7774653 3.143905 3.4029505 8.005811 -2.0269074 -1.8482431 0.35589206 -0.6163093 0.10352619 1.308957 3.0660768 4.200588 0.99272186 -6.1878633 -2.3402472 -6.5364532 6.2941008 -2.1243463 0.9072215 4.689851 7.67369 -6.038442 0.5835813 -11.57995 -5.1458697 -1.5927693 1.8298826 -6.926936 6.711076 5.7385354 9.907075 13.127835 0.75212175 2.628042 1.3042153 8.214415 -18.367323 8.902387 12.269737 -5.140117 8.989608 9.767343 -6.4651537 -4.2899528 2.2214465 7.8819017 -5.7161593 2.3035533 1.3420589 12.69511 3.8214574 -3.947271 0.9091813 3.9304538 5.55215 9.310614 -15.041907 -4.7833056 8.495915 -7.2926235 -1.1028144 -1.1684494 -2.1756973 -9.956175 2.9495795 -1.0670239 1.5435518 0.06850205 9.667009 14.532488 -2.2415988 -11.461755 6.8496566 -0.6955601 -5.706238 8.084066 0.5471426 3.9152224 10.219423 -3.6791954 5.474981 0.50930685 9.240517 -1.4916217 3.4771838 -2.2576597 3.0050046 13.928544 4.0248265 -7.2004075 -6.0103736 2.1880434 1.8968487 -7.285885 -0.5509007 7.1762075 4.0994277 -5.6253386 -2.0384355 4.4090605 6.968791 3.6576102 11.902187 1.8200169 -3.7738814 3.02689 6.6107554 7.4727497 3.9007292 6.8254657 1.7673231 -0.585374 2.1327837 2.5101404 0.022538677 4.0336447 -4.7936034 0.99876213 -5.359564 3.8825974 -2.6296272 -2.6920955 3.0091662 6.290597 -9.692206 4.532077 -3.9702706 -0.37417138 -6.5875587 7.124555 -3.9446416 -3.169813 9.403572 -5.112602 4.908233 -15.372255 4.023783 -8.139711 0.6091257 -4.3798 6.2212634 5.3403997 2.1532404 -0.4901358 -5.094703 3.0664568 -1.3989357 8.939754 -3.998651 -8.212901 -7.882022 -3.1761537 -1.6930782 1.3914077 -3.5103884 0.24477983 4.9981303 -2.3842478 -1.1333214 -4.6133265 9.823514 8.618204 1.9102471 -1.3166765 2.297643 3.6103945 -5.2656474 9.89193 -2.1056125 -8.807142 -4.7861614 4.7027054 -6.405948 -3.3766758 -3.7021515 2.8267574 3.0164073 8.629434 -3.760137 8.144104 -3.3134835 -5.687262 -2.0112243 0.7638017 2.8263607 -0.6194606 12.3399105 -1.1983085 1.862435 6.364263 -5.440539 -7.941882 6.2350245 -3.9771967 1.286827 7.985964 6.472698 0.69558597 -3.232091 8.386393 6.8869343 6.029911 1.7694658 5.1088495 -1.5855027 2.5512269 -1.5754989 1.9230883 2.0962603 3.613315 2.5230553	9(S)-HPETE is a 9-HPETE in which the 9-hydroxy group has S stereochemistry. It has a role as a mouse metabolite. It derives from an icosa-5,7,11,14-tetraenoic acid. It is a conjugate acid of a 9(S)-HPETE(1-). It is an enantiomer of a 9(R)-HPETE.
138911113	5.4349384 9.437125 -1.208917 -2.1605828 -4.4403043 -5.515882 -9.461691 -2.9820964 -2.0038447 2.8049343 7.6268897 -4.123483 2.8940234 7.8937383 3.2478049 1.2333893 7.342818 2.6146712 -4.991991 5.632531 -2.5052006 -1.8307344 -3.574713 -3.780206 -3.3012924 -2.6168005 -1.7563928 8.345518 -3.536183 -4.278598 0.09348859 -2.999029 -0.47356188 5.746627 3.5148656 1.123731 0.07758748 5.3254943 -0.85753137 -0.9364368 -3.148745 2.5912862 7.157192 -6.493732 0.99293077 -5.4940777 3.2654533 -2.3277178 -2.8388786 0.66537344 9.630909 -4.3430877 2.9784439 2.8608675 -1.9076673 3.025321 -0.82331413 0.094397545 -3.8870406 0.19424485 3.1268137 -3.347563 -4.870992 10.243707 -0.90673774 -1.119535 -0.8107073 2.6212492 -0.40100044 0.9179776 -3.7272658 3.765431 -4.5141215 -1.5743113 2.682137 -2.7932074 -3.8578608 10.539258 7.0439906 10.8841 2.1723423 -3.138554 -0.2037769 8.000107 -0.0026635379 -7.451815 1.1250587 -4.6169167 11.133289 -2.4308875 1.4205278 -2.7780135 -2.7857556 2.751842 -1.522973 7.0829973 -1.8095464 1.1832741 -6.5967503 -1.3531389 -1.3633147 -7.7522874 -6.6553187 -2.101883 4.734667 2.4129643 0.15828389 -10.828497 -2.8192008 5.816108 -1.8382915 -3.8858745 -2.583552 0.6682919 9.296401 -1.6481491 0.5608974 -0.9203196 3.0015585 3.833583 1.1181792 -0.25835153 -6.855234 -0.86577094 10.884932 -10.41243 8.619739 2.27927 3.6446846 5.70773 3.3722281 -1.0951734 -9.820485 2.1656466 7.829597 3.935435 -0.39540988 -0.075862974 3.5092888 7.1254716 -3.9831054 -0.048224315 -0.34639683 0.4734301 4.955873 -4.9126368 -4.6608777 3.5330424 -1.780908 3.1564622 1.4276457 -0.80249083 -11.36324 1.7860093 1.0808564 -0.470886 2.4557462 2.5678189 3.1621482 -5.019374 -1.3667173 0.06450423 -5.850313 -1.9570785 -0.39818844 -1.8171512 10.530702 4.4880195 -6.8094897 -3.0918512 -1.8157314 4.0514913 3.598351 -0.6100269 1.2202473 -1.8567806 1.9372613 4.9603243 -4.9644217 2.2242587 1.0515083 1.1019592 -7.1567707 -2.8889534 5.1098185 -3.066108 -10.161887 7.119813 -0.37714815 2.8565216 8.875663 3.136717 1.1904249 -5.305287 -2.6495924 -1.7244253 9.781794 -1.570546 1.578629 1.7003237 2.8912146 -4.6776586 3.8002348 5.5464835 3.8140292 3.841424 4.393927 -1.0299551 4.597487 7.063548 -0.84854496 3.9780102 0.8973879 -2.5059915 5.8252087 -0.12942739 -2.647976 -0.670895 1.2474785 0.49883875 8.213899 -9.8997755 -2.1724262 -4.194508 -7.145292 -5.171631 3.9678552 -2.2593248 3.3903754 0.18986863 4.72473 8.35013 3.8123581 -3.8786597 2.372919 2.184696 -1.0442175 1.8971002 -1.5996034 -3.8828409 0.78166795 -4.362801 -4.6236367 1.8705873 -6.5715475 -5.4743495 1.4437149 3.5905309 -5.1109767 -0.411286 4.2955174 4.856012 2.9923334 -2.4289072 -0.39450365 3.465123 2.691941 -4.937196 2.6953933 -4.0957074 -3.8396554 -0.5596473 -7.845958 0.54998744 -7.089378 -3.271151 -1.1457145 -1.504271 4.8007007 1.7311596 3.4186087 -3.358673 -2.0309238 11.441969 8.591466 -6.0659795 1.9566872 5.2441792 -3.7722313 -4.655324 -10.953229 -7.1480265 -8.794272 6.221254 5.125473 -3.5480194 -0.35741735 0.30694824 4.651166 -1.9200535 3.3808935 2.0666246 12.532024 -2.0768642 0.9095777 -7.0680737 2.0757382 -4.8879333 0.34589493 6.728201	(-)-(R)-19-hydroxytabersonine(1+) is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-(R)-19-hydroxytabersonine. The major species at pH 7.3. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a 19-Hydroxytabersonine.
9901837	8.731473 7.0532184 -1.2046928 -3.1227295 -0.47840136 5.545881 -7.233178 5.8790116 -9.523389 6.007542 5.7691383 -6.5940824 -2.5700076 3.5200124 -5.0270944 1.1572655 7.817825 2.3713012 0.08452028 2.2821918 -4.9416747 3.8141768 -12.359649 -5.252983 -2.7117152 5.27216 3.2170177 10.333589 -1.9730594 -2.2220962 4.0325785 1.202748 -1.8548445 6.014138 8.496698 -4.1965017 0.24792492 2.8471358 -1.3452469 0.011163026 -8.300866 -3.8171387 8.899774 1.2204496 -4.3657346 2.6081169 2.4561381 -3.3753734 -6.1611977 1.9753908 4.5851884 1.8750225 -2.3147087 -0.7907925 -2.3469281 3.0928643 3.486476 4.267264 -3.4904063 -2.030149 6.4239674 -5.7854533 -0.6073421 7.1756086 3.1628394 2.078134 -1.5739715 3.3076012 2.4015687 -2.654871 -0.90998924 0.92527246 -0.13397153 -1.6013391 2.2677064 -2.2279372 2.8465753 13.427915 4.870327 5.5153356 -10.589447 -5.5732646 -3.0144658 9.985734 6.597716 -6.520767 1.2447804 -3.1429133 17.85812 -6.904124 0.50104475 -1.5395455 -3.1823056 4.7889886 -5.7760673 8.827637 -5.846468 -3.657108 -2.9455132 6.4302273 1.178983 -6.5378213 -7.8313155 -0.28519553 1.1325251 3.61463 -4.669663 -2.1007657 -2.2704735 6.8648252 -3.9087539 1.4861345 0.9786209 1.8191913 9.388774 -6.0996976 -1.0973307 -1.0395678 5.284628 9.737328 -0.82183033 3.8436456 -7.02046 -0.5406397 3.8203604 -8.079819 7.780967 2.911792 3.9373407 8.652522 5.8936005 1.8413886 -12.700869 10.730239 9.316937 -0.4050697 3.8152726 0.8705186 6.1069756 5.488191 0.4563862 0.044425413 4.605066 8.12104 2.2016463 -4.094516 -8.966708 14.482587 -2.2651048 5.0000706 -2.3750246 2.1505892 -0.31942236 1.6373539 -3.3555806 -1.9037426 3.8320088 3.401173 7.021554 -3.0008943 -4.084107 -2.193634 -13.184985 -6.655591 -3.0850053 -7.1870985 8.754094 7.041063 -0.080627054 -1.4272286 -6.465207 -0.5852118 3.0034218 -3.5348656 -2.1388135 0.08480859 -2.6499324 4.3234353 -11.205448 -4.505591 5.6329823 -0.4407042 -5.227565 4.405713 6.8565264 1.4577146 5.804068 -1.5738446 -3.5816505 4.7436194 6.931603 6.93406 6.5166645 -2.579592 -7.6437664 3.394312 -1.1215192 -0.26586533 2.353168 3.564795 5.3012767 -1.7774197 3.0044653 6.6209846 4.0754776 3.2885098 2.3006701 2.0721889 -3.5479038 9.438724 1.8343511 -4.1605535 -0.67195094 -1.4802725 6.5068045 -1.3955358 -1.6080539 -11.5521555 -1.810613 4.121429 6.610145 -1.8567104 -3.0706177 -6.0101256 -4.129161 -4.01198 -5.4171033 -2.6213527 -3.416559 4.873302 -10.23619 -5.2370353 0.30537027 1.8069696 1.9403108 6.4056487 2.1350317 1.7532461 1.8770036 -4.000852 -3.428544 -5.3821473 -6.764232 1.113685 -5.5349927 0.60193455 6.1591105 1.1049278 -5.281955 2.6434317 9.516277 2.4159057 7.5190177 1.4474788 -3.0902634 3.8875756 4.139895 -9.4193945 -2.206986 -8.508949 -5.9495635 2.8356316 -3.6926806 1.5343077 -2.0502207 -3.2146413 -0.12545739 -4.430309 10.719047 6.5331964 -1.1595757 1.3165802 -0.42299896 3.9005642 7.8102417 -5.0519114 -8.633982 -7.077922 -5.094228 -6.179855 -7.7874346 -7.680415 -7.1139784 -2.2366052 4.6110516 -6.358337 -0.9266385 -5.8955207 3.5735815 2.6396291 3.7175772 0.27914163 3.355775 3.5639946 0.7042109 -7.929411 2.5497012 -2.0371377 -4.412545 6.697638	Dihydromotuporamine C is a polyazaalkane that is azacyclopentadecane in which the amino proton is replaced by a 3-(3-aminopropylamino)propyl group. It has a role as a marine metabolite and an antineoplastic agent. It is a triamine, a primary amine, a secondary amine, a polyazaalkane and an azacycloalkane. It derives from a bis(3-aminopropyl)amine.
86289410	1.4982421 7.6565824 -2.223669 -3.8605082 -11.297908 -14.182013 -8.951478 -5.1668987 8.250274 11.239252 8.650073 -3.0570154 -10.473233 18.813892 4.917856 0.54468954 18.155262 -4.698275 -30.255726 10.767736 -8.42231 -27.616976 -18.06378 2.645441 -16.50654 5.169738 -1.1913111 21.93049 0.49640584 -14.420549 6.9169006 -5.2860146 -3.5726175 12.758815 27.399256 -2.1213493 -4.154428 13.454207 -10.838459 -3.647026 -12.685746 12.974759 13.757431 -8.11664 -3.3737047 -12.396175 -0.15896195 1.4575714 -0.7239238 17.833838 10.901227 -11.624852 12.805841 -3.3774405 10.361261 14.224781 -7.848836 16.731747 -5.4931054 0.47666222 12.355911 -11.342436 -1.8390769 29.984327 -9.236411 -6.333221 10.666933 12.036596 5.8426275 -10.985275 -10.320465 5.834562 -18.292442 1.5016761 9.845152 -4.7208595 -10.305678 18.892162 3.1217992 11.572533 -14.612308 0.3449949 2.463125 13.257117 4.616949 -13.178799 9.56219 -10.002721 22.213463 -6.887021 1.1360661 -0.06282273 -4.9378786 3.6506207 -7.6667457 10.446708 1.1852639 7.1088314 -1.3519366 -8.648829 10.855483 -16.500032 -13.712266 -0.9363663 16.321936 10.539223 -6.8682046 -11.07426 -8.313809 11.185957 -9.378623 4.474292 3.5311651 -5.1102777 22.070635 -13.847013 -2.8786297 3.2505863 13.079428 11.656955 1.686694 8.838322 -8.257475 0.11105065 15.051617 -29.429077 23.96924 8.47754 -13.71336 15.001338 1.940259 7.5458145 -24.45067 17.4816 28.307549 3.294725 6.566999 5.104995 20.46051 17.950193 -5.7319226 -3.8465915 -4.0261216 5.755048 6.885993 -12.622708 -13.855231 16.484358 -15.847595 -4.244054 -4.8759847 2.4635646 -17.719 9.371489 6.296782 -2.9039447 16.822214 11.946909 16.005215 -12.348065 -17.419178 1.1373076 -9.047436 -6.589086 -8.070694 0.10242988 29.487154 12.559803 -19.28667 -4.7826853 7.700242 15.764195 2.1119313 2.7363863 -12.574245 -4.38042 7.784178 19.048489 -3.7923236 -0.16498296 -13.171107 2.815083 -17.948395 2.8414712 5.3272076 -2.0234249 -8.167571 2.7484472 6.29211 2.026005 12.153109 7.921101 3.8006148 -3.2186067 12.898557 0.76178837 13.54239 -0.9516113 7.2575483 8.245696 5.056165 6.27463 6.29904 22.570131 7.4836397 2.7412717 7.3888683 -2.8579695 4.05185 7.9152613 6.5141096 -8.040971 -10.420733 -14.785809 -0.5696565 6.95156 4.5280395 -0.704757 0.86205345 0.10865168 3.5412946 -10.113586 -3.2082555 6.655058 -8.597711 -11.506041 -11.726768 5.440681 1.9821266 11.133659 3.1175284 0.12577744 7.741572 0.26561052 2.4534848 -0.41000977 7.929191 2.493177 -15.013664 -18.655745 -5.7006464 0.5576407 -11.85819 2.8916836 1.236517 -5.236687 -0.8355352 0.62881994 -8.5803 -16.783854 10.360539 1.8314517 -6.035254 10.679486 5.7240825 12.003245 6.506548 -8.346166 -2.121767 6.215908 -17.667747 2.444818 -6.917624 -0.81982726 -5.458271 -6.1313586 4.538905 -3.3672197 11.470209 -2.2557712 1.1416937 -8.796518 -4.246968 5.3278875 17.758383 3.9054441 -1.1193972 0.20987964 -6.242654 0.021429997 -17.296507 -3.0776298 0.6666681 12.395773 3.663281 -14.048086 -23.94274 -2.7823532 19.179857 8.66046 6.742849 -12.713908 30.70813 -3.5686915 -9.933578 -28.6175 -0.6768556 -7.8267107 3.4927204 11.510083	Mutalomycin is a polyether antibiotic produced by a strain of Streptomyces mutabilis NRRL 8088. It has a role as a bacterial metabolite and an ionophore. It is a polyether antibiotic, a spiroketal, a 3-hydroxy monocarboxylic acid, a cyclic hemiketal and a member of oxolanes. It is a conjugate acid of a mutalomycin(1-).
5312414	1.9169602 3.1167161 0.7601257 -4.942808 0.38277325 -2.9736187 -2.2545736 3.7717557 -4.7414665 3.528362 4.3457623 -5.743766 2.0522425 -1.4210893 -0.7204124 -3.4777203 0.9864444 4.1962013 -7.0109925 -0.07949018 -2.5427465 -2.3413103 0.47354364 -9.283933 -1.9503064 5.04467 0.6969023 7.0756617 -4.3881454 -4.746208 0.027897485 -3.519857 -0.328169 4.944588 5.89989 5.022384 -2.8540301 9.5934515 -1.0789961 5.582395 -1.023968 -6.0403867 -0.38175195 -1.6510675 -7.567649 1.1783552 -1.3930774 2.149039 -0.8842523 4.114732 4.8240323 3.1306252 4.818887 5.0386643 2.3738527 -5.0125213 0.37640452 -0.9333761 0.96638244 -2.9875062 -0.5243001 -7.8525147 0.39656705 9.581491 3.6170855 0.6231345 -0.049060836 -1.0364196 3.2189047 -2.93855 1.2267138 -1.1170124 -3.624109 3.2370157 -1.2657208 0.3905133 -1.0553699 4.7035937 1.9768289 0.84837675 -4.273194 -1.1563702 0.75332123 6.2217445 1.2804639 -0.52872205 0.751409 1.6911885 8.258735 -5.1221557 1.6880547 4.7128468 5.231786 -0.9078845 0.15743423 -0.9030181 0.63518304 -0.16485983 3.4291377 4.334592 3.206831 2.4796958 -4.187412 -0.85305727 -6.2145 4.525662 0.44508237 0.81488174 3.0338438 6.103683 -3.3818142 3.725291 -7.0002933 -2.3036768 -0.46799234 -0.2539069 -1.6230155 3.9099832 4.1858025 7.3994217 8.510131 2.3424764 -2.3857782 -0.31540197 3.396944 -11.298501 5.1199083 8.208334 -0.6961609 5.2679896 8.2656975 -5.398154 -3.1488328 2.3490763 5.2661953 -2.308976 3.061054 1.887704 10.513932 0.9508989 -4.5843863 1.1181201 0.6305218 3.8316364 7.443602 -11.807831 -4.2475653 7.4167395 -6.5416207 0.8201796 0.84351915 -1.0437202 -6.5905905 2.4263074 -2.9870696 2.2421088 3.7069883 7.340774 11.145488 -1.171157 -8.711118 2.6527197 -3.3769364 -5.070826 5.627222 0.21067406 3.951395 7.4186115 -3.6913311 5.1646194 2.8029616 5.983319 -0.3888215 1.6688731 -1.6586754 0.21401581 9.910521 3.4940608 -8.092621 -7.858529 1.2111045 0.79491556 -3.6929507 1.1650627 6.029904 3.576837 -2.6034076 -0.10837261 3.4904513 6.325594 1.9344069 9.345397 -1.4095746 -1.1142612 0.05144161 2.0761068 2.4738872 4.7924185 4.40841 1.2457347 -4.4262037 0.17887501 2.2644086 2.3996358 0.61882186 -5.394161 0.91273856 -0.591269 1.0525906 0.23946038 -3.1896524 0.9778371 4.207325 -7.640754 2.5051603 -2.4614692 -4.334522 -2.9644623 6.525737 -2.9037902 -2.88608 5.893082 -4.6724024 4.327107 -13.208621 2.357956 -4.1204066 0.58979684 -4.612002 4.772011 1.0401875 1.1010003 -3.4008634 -3.4986632 0.6658455 0.6492643 8.107674 -0.5522209 -3.972422 -0.9565961 -1.5368422 -1.8555967 1.793566 -1.0673826 1.4459513 2.0292532 1.4219553 -1.3017378 -3.7116876 6.3390675 5.5717416 -0.9091622 -1.6018203 1.791748 1.6366371 -2.8249645 6.092605 -4.714649 -5.463837 -4.0521493 1.7249641 -4.6491303 -1.8544697 -2.8602977 2.9453993 0.7857114 1.9864229 -4.939584 5.7284827 -2.4656842 -4.1137524 -2.5907538 1.574207 2.4745653 -0.5140627 8.362392 -2.8620067 -1.7478062 4.675735 -3.811376 -5.1619115 1.1924938 -1.544782 -1.7075459 5.9292974 3.4363904 1.152882 -1.6520307 5.390246 4.98517 6.178736 1.20625 4.277083 -0.49095967 2.5008693 -4.2734175 4.033109 0.1322142 3.0231693 3.645245	(Z)-hexadec-11-enoic acid is a C16, monounsaturated fatty acid with a double bond at position 11; a key intermediate in silkworm pheromone biosynthesis.
2724093	-4.886262 5.4149346 -9.821453 -1.6214666 1.3398827 -10.861477 -10.545156 2.3104947 -2.772264 2.8854988 10.39845 -13.386496 -1.3488076 11.466045 7.5547757 -1.9597329 3.708769 -1.1137604 -19.90796 7.602775 -10.6309395 -4.1112905 2.5526917 -6.591371 0.57823956 -3.424451 -1.8778512 8.337368 -7.0083866 -7.7849426 -5.885946 -0.8272837 5.6206117 10.588925 -2.4383478 9.959378 0.24148166 4.3030157 0.6475865 -1.7083635 -3.0609357 0.6910277 1.5190012 -3.0843377 -4.610383 -1.8828255 13.347241 -9.26517 -3.6832166 7.59696 6.6293945 3.5200877 8.558948 6.3349347 0.12545016 5.0133514 -11.765669 -2.6351676 -8.101446 -3.1957479 4.7644377 0.6598687 0.180893 0.9324815 -7.5986996 3.1581535 2.3988752 7.1059175 -2.5043175 5.122099 6.248573 0.9172264 -1.0360438 -1.58855 -4.1042604 -5.6207232 -6.883538 9.247928 17.174496 15.416863 5.4370475 -8.76927 -1.1968889 5.199901 -3.1938448 -2.1240246 -2.8478034 2.6111999 11.583785 -3.1224322 -1.207018 -6.910592 -4.413075 3.35615 0.97896546 6.0342336 6.035267 -3.1065063 -8.30127 4.750165 -6.328126 -2.9964106 -12.34196 0.4495452 7.71996 -1.3980263 -0.41598064 -4.5251274 2.2781792 3.6825154 -12.916372 -1.786084 -2.851223 -6.9259524 7.1356335 -2.6660473 6.004093 3.524233 -2.8749967 11.891654 5.442475 -5.8250604 -9.471078 -8.933433 10.295718 -3.1082656 9.587961 3.870271 1.3370959 6.074112 6.218625 -3.2601988 -8.56302 6.4945145 7.5218773 0.6976689 3.056576 -9.37335 3.9990222 8.315545 -5.8247447 -2.5847821 0.047331475 0.15141748 16.570963 -5.5601883 -8.79157 7.4253683 -8.135421 -1.8081285 12.882017 -9.285711 -8.930382 -2.5236366 -1.2922859 -0.73814046 8.477906 -0.7751042 -1.1529585 -5.3693967 0.84368026 -0.96401 -12.298768 1.7053008 7.577819 -7.433161 14.934698 4.549672 -7.1056495 -6.525366 2.186469 0.34465477 11.7463255 -2.9348702 3.7217624 -1.0432575 10.082648 2.2684035 -5.7373185 0.7761649 6.2469516 5.629662 -5.690383 -4.0231113 5.9859905 2.8403637 -8.598908 6.824729 0.24819134 -1.2411264 14.198089 3.4635115 3.6726048 0.38231802 -7.772506 -4.6503563 5.482776 -3.2384052 -2.9787266 -4.9551687 0.91070044 -19.02031 6.8299346 4.8225074 3.0203729 6.1924696 -0.93259996 -3.4977314 10.578661 6.000852 -7.2173367 13.52343 4.03334 6.511594 8.073486 2.4450526 -0.550365 2.8724425 -6.9572563 -4.1939006 0.2548424 -15.399452 -8.944035 -2.96278 -6.383515 -3.3741884 9.813663 -7.253951 6.5355883 -5.27224 4.8443675 15.756159 3.0540915 0.073072016 -3.8077781 1.5029638 -0.762521 1.7164984 -2.0584147 0.6746837 1.6526507 -12.712281 -4.4068365 4.0800123 -5.1097717 -2.406266 12.539608 -2.2464457 -5.7408266 2.0815585 0.9942403 9.87535 7.812845 -1.063067 -10.910877 -1.2765127 4.504753 -4.4092145 2.17964 -7.5914702 2.841882 -5.3972683 -4.132514 6.7974343 -10.721619 -3.476936 -2.68532 4.1900573 -0.27454418 8.174095 3.3165152 -5.5671015 -0.11259472 16.276901 15.552423 -8.7613325 4.752067 6.587543 3.2292042 -3.2290623 -14.174548 -10.732229 -6.249697 11.010992 12.265591 -7.414739 9.156691 -1.2679622 8.236761 0.059053108 4.8771257 -2.0939245 10.8647175 -7.2617674 3.7685564 -3.0572543 1.8499254 6.2625566 5.3302617 3.6793597	Lissamine fast yellow (acid form) is an arenesulfonic acid that is 2,5-dichloro-4-(pyrazol-1-yl)benzene-1-sulfonic acid in which the pyrazole ring is substituted by methyl, (4-sulfophenyl)diazenyl and hydroxy groups at positions 3, 4, and 5 respctively. The disodium salt is the biological stain 'lissamine fast yellow'. It has a role as an allergen, a food colouring and a histological dye. It is a member of azobenzenes, a member of pyrazoles, a dichlorobenzene, a heteroaryl hydroxy compound and an arenesulfonic acid. It is a conjugate acid of a lissamine fast yellow(2-).
70678567	-1.524189 5.47986 3.1589394 -0.8825675 0.03236273 -19.982403 2.0298843 1.2753283 9.732356 4.4087768 1.5332714 -5.128539 -8.830441 4.439877 4.748751 -4.5694323 2.0582194 -7.173477 -19.342857 9.701461 -8.635101 -12.971176 -9.090826 -5.377274 -6.735649 2.3327582 2.8382812 4.341458 -0.9980272 -4.381003 -0.608025 -2.1064224 2.3716686 9.574803 13.536091 1.4434791 -4.6665416 8.362608 1.8945682 1.183346 -9.557131 2.2481766 -0.54884905 2.6670074 -3.3735533 1.0245017 1.4131902 3.6624534 -3.776032 17.290442 7.0811405 -0.94732636 9.935714 2.9135504 11.855662 2.2335665 -4.5444274 7.7346654 -4.2997103 -1.7729485 5.7204847 -5.3928156 0.19540252 2.3189352 -6.838954 0.604192 4.737268 5.124198 -0.43029207 -6.8611436 2.4535553 2.9736743 -8.007257 1.8914156 -1.6874799 -8.117144 -15.374616 9.375362 1.565402 3.7492077 -6.5162444 -8.886569 -5.6189995 2.9096103 4.0055003 -2.4727457 4.652245 4.5298395 6.1787057 -1.2945123 -0.5110916 -0.98634565 -3.601111 4.0506587 -2.7419257 -3.0186584 9.961071 0.94060755 -0.78456473 -2.0288754 5.590031 -1.0777997 -12.758656 0.6885606 8.141068 2.6203852 -2.6571875 -0.4783588 2.1454546 2.9111164 -10.4470415 5.327383 4.8335395 -2.4318101 12.674419 -7.135248 -2.475802 3.7272992 8.237197 9.196705 10.48683 1.056591 -10.670194 -6.8900847 6.500049 -15.093281 14.683167 6.0252934 -9.84425 7.0112634 0.6971878 2.5791104 -8.801185 13.223665 17.166685 3.4186916 7.368653 -4.5809555 12.919974 11.223169 -6.732363 -1.0578933 3.937128 3.9478214 19.837643 -4.9970555 -7.1532955 13.717628 -8.482815 0.46108386 8.587226 1.6161922 -5.4347496 -0.03230709 0.76943034 4.6653476 15.597079 5.235077 14.4238825 -3.233665 -15.06872 1.5311484 -7.9630594 0.79823047 5.1311 -4.859503 22.908827 5.7268295 -10.903621 -1.2398857 7.670048 8.825304 7.4963646 -1.4266042 -2.1303756 1.3881068 11.357161 12.106848 -1.5372165 -1.7117739 -7.741805 4.656128 -9.661201 0.04419574 0.20603597 -2.4161468 2.7733803 -6.190129 3.7725942 0.009989141 7.723274 6.503368 3.814201 7.334349 -1.9274638 4.4940696 4.261256 1.6482618 0.50346136 0.0493839 -1.0800726 -4.2381916 7.0936356 13.940622 4.1900697 0.76397747 -0.8846173 2.125278 1.6970809 8.900153 -0.63570744 -1.567187 -6.9923835 -1.8070557 -2.1467721 5.764068 -2.0356772 -1.8077803 2.2684593 -5.2203 -2.9175048 -2.6578016 -2.8385754 8.49643 -3.0713181 -10.743627 -6.09284 2.8442252 3.6909 3.2985854 -0.25888222 4.9434648 1.7565451 3.2238588 -1.555137 1.0151737 9.51593 -0.94059604 -10.512359 -4.8224363 -2.044787 -2.9950347 -3.1535616 -1.2668672 6.1724257 2.1914754 4.454655 -5.3720293 -3.045599 -2.5601106 3.4324937 3.8419735 -5.2554536 5.5509257 3.614743 7.237632 1.3935155 -13.165829 -4.092946 3.1556787 -4.456248 -5.302053 3.783205 0.8991132 0.38917372 -4.3298445 5.1755557 5.544006 8.694587 0.53716284 1.3566891 0.82779366 2.7082868 4.625033 14.004155 10.690317 1.1095467 -6.2507296 6.110064 4.53324 -0.74504495 -3.54138 0.7261927 0.7548605 11.359986 -9.112248 -3.234924 -3.9180315 11.639993 3.7907753 8.370761 -6.309232 15.099955 -1.8232931 2.067526 -13.234719 -2.7803438 -3.5595067 9.359195 3.079676	Heparosan N-sulfate L-iduronate polyanion is a carbohydrate acid derivative anion that is a polyanionic form of heparosan N-sulfate L-iduronic acid arising from global deprotonation of the carboxy and N-sulfo groups; major species at pH 7.3. It is an organic sulfamate oxoanion, a carbohydrate acid derivative anion and a carboxylic acid anion. It is a conjugate base of a heparosan N-sulfate L-iduronic acid.
13830698	0.68197656 10.044599 0.5561429 0.6154458 0.8326919 -14.517843 3.4143941 2.7418268 7.1132665 3.3831692 1.8647829 -4.35654 -5.771023 7.5207973 2.000327 0.2891896 4.4099145 -3.2427802 -16.182379 9.820287 -6.359079 -10.273268 -8.642513 -2.1489785 -8.191681 1.9921336 1.1241907 4.3286147 0.7303239 -2.3054364 -0.20634331 1.5055019 2.7011497 5.6449513 11.903752 0.9016981 0.32930124 5.943647 0.082569644 -1.2689409 -7.8928623 2.81287 -3.7492304 -2.376269 -6.1291847 1.4377933 1.5852875 1.9047486 -1.5643564 8.712757 7.4636583 -1.3728743 6.0023713 1.3614091 10.6834345 -0.68052435 -2.4143572 4.252073 -5.2512407 -4.1557093 4.1960964 -5.8767776 4.069471 7.928025 -3.7011318 1.6336261 0.9279682 2.5021782 0.8619499 -2.8793526 0.4244631 4.3182287 -9.029287 4.146039 1.8467073 -1.2691686 -10.542804 7.0325866 0.017733365 1.8510238 -2.9044552 -5.7027454 -2.7517364 0.67316484 -0.3861115 -0.784719 8.329753 1.5321668 6.058605 -2.540294 -1.3652546 -2.1675155 1.0270078 0.45795113 -2.07465 -1.0071468 9.292083 -0.29434568 2.8785872 -2.1096864 7.6251554 2.5950427 -9.60795 -2.0687895 3.9353046 -0.9177904 0.35387048 1.7761112 3.5923955 3.9620962 -7.0733776 0.6404212 1.5294861 0.17178145 8.255777 -4.939915 -1.75431 1.6036954 6.1190014 4.1688795 6.352008 1.5809921 -12.937986 -0.48504892 2.2696955 -8.795974 9.826878 6.541162 -7.1863823 6.7779293 1.6495763 4.148888 -7.6210966 8.592542 15.187819 1.3241006 7.710146 -2.9250188 10.308719 8.303266 -2.2321398 0.9281678 1.0532424 2.7438498 13.688336 -5.7097344 -4.652744 10.958918 -8.843826 2.83364 9.220553 2.1430094 -9.936883 0.5939441 -0.90900993 5.0643773 13.570094 7.4714456 11.886065 -4.485045 -8.552197 2.323497 -8.815372 0.3801242 2.4203978 -3.685491 18.002123 2.5991936 -7.589891 -1.8674657 6.766287 8.777337 6.3762317 -1.8975161 -1.0858144 0.07983379 8.875606 5.526265 1.5416327 1.8615999 -5.973201 0.15106104 -5.87766 -0.6297088 3.3491423 -1.9097694 4.6531124 -5.2159605 0.7945125 -2.523948 4.8206944 5.600605 4.4838386 0.1762037 -0.5004392 5.810004 3.2384474 0.30002713 -3.6294293 -0.5856454 -2.0432162 -2.2876074 6.7447147 6.7975464 4.8977566 2.8080697 -1.0704528 1.841227 3.7899075 8.62974 2.9554102 0.2602322 -4.7108526 -0.12754902 -2.1225047 3.3728788 -2.4230897 3.4127076 6.581173 -3.2345827 -4.493217 -4.0306153 0.15129578 6.450841 -1.258918 -8.361839 -5.1669273 1.8047748 1.9266282 -0.40586993 1.1167647 3.2179224 -0.5564475 3.2482865 -3.4394474 -0.949986 7.47042 -2.4396095 -5.793776 -3.3795116 -2.0975902 0.118785515 -1.2240988 -0.65074825 7.5128937 -0.34540895 -3.0746577 -4.1502995 1.209713 -3.0326784 2.1548877 0.9139402 -2.971903 3.957138 3.7506857 5.819541 -1.6300739 -10.041171 -2.9512696 4.3806195 -5.0054517 -2.5694144 1.1750642 0.09052557 3.1857367 -2.322896 5.423206 -0.23850003 2.9232697 -2.5529776 0.06418488 3.3297465 2.1783116 -5.281912 9.607144 9.077536 -2.4632056 -8.839833 2.438404 2.860882 4.6433473 -4.7731304 -2.5900548 -0.8490244 4.585743 -7.61648 -0.37192333 -4.1299663 3.8071804 -0.25127167 0.8367344 -6.83643 8.45407 -1.8917931 0.5654959 -7.3668737 -3.4175282 0.11645876 6.44755 3.1922536	1D-myo-inositol 2,4-bisphosphate is a myo-inositol bisphosphate in which the two phosphate groups are located at positions 2 and 4. It derives from a myo-inositol.
11831	0.82976913 6.7995076 -1.2012855 -1.9890472 0.26301792 -6.5844736 -6.5408864 3.0027282 -2.419575 2.0568492 5.450018 -4.841856 1.1563224 4.8527374 2.6497588 -1.083899 0.27528217 1.830389 -4.137764 3.1187608 -5.269602 -1.8600905 -0.63483775 -5.038897 -0.37167826 0.27000883 -1.91698 5.2366495 -2.2194872 -3.157477 -2.1791391 -0.80193883 2.5140839 0.9338444 -0.8691681 4.0419025 1.115969 2.6379104 -0.080781996 0.9828444 -2.2763877 -0.3948921 2.1157608 -3.070549 0.31457147 -1.7584506 6.6576858 -4.215116 -1.8596699 0.14416233 5.4629245 -1.1406823 2.4967268 3.203786 -1.4935124 -0.71486384 -1.980456 -3.5480447 -4.2778807 1.1052221 -0.3441914 0.8450087 -1.5853025 -0.34128335 0.51809895 2.3655558 0.1404124 1.3559076 -2.1067045 2.6117313 1.1681192 0.4782701 1.0527763 0.38292783 -0.6007996 -3.5051124 -3.1228936 4.7359066 8.305582 4.2998686 1.9824827 -4.2538085 -0.09775291 0.22283041 -0.29494834 -2.8169014 0.61428356 -2.183142 5.7816606 -1.0513968 -0.26688546 -4.4721823 -1.8422464 0.21145323 -0.19850546 1.5584451 0.3305794 -1.9293858 -4.730636 0.45092028 -3.1185176 -2.906431 -3.7427757 -1.5476981 1.4345701 0.5062574 -0.5780474 -5.001697 2.995296 0.5997542 -3.99799 -2.9679227 -1.3555386 -1.0475004 4.5776644 -3.0775695 0.10433623 -0.114123754 1.4675452 4.5145283 2.605156 -0.38364482 -4.434895 -3.3254273 8.050143 -4.1387734 3.8251376 4.819765 -0.56962407 1.0293314 1.7575665 -1.6915259 -5.699151 0.28118 3.7703543 3.8774369 -0.7022355 -6.0248637 1.0103694 3.456793 -0.6214055 -0.43881685 -0.1506222 3.8848872 6.6266737 -3.816137 -1.3873197 2.3093882 -3.5587447 1.449101 6.8858037 -5.2419233 -8.0470495 -0.44888526 -0.34154287 -0.010608285 2.816792 -0.7555512 -1.2205946 -3.7357495 -0.7745851 -0.0013468852 -4.5778394 -1.3361465 3.4076316 -2.2714484 6.23288 3.032432 -3.0127156 -4.2642455 0.21053743 -0.9292273 4.629012 -3.1736388 4.2434006 -2.3761656 4.759618 1.3087256 -4.29924 2.186007 5.391821 -0.037753474 -5.4971886 -2.5757506 1.8825163 0.91990006 -6.214056 2.9164703 -1.6339321 -0.04499802 5.0085483 -0.47791204 -0.52394474 -1.8944372 -7.8766665 -2.1575491 3.162374 -0.99636203 -1.2909814 -0.82469434 0.3405724 -7.9479175 2.9529612 1.8447585 1.5469893 1.2380676 0.7175655 -2.8237624 4.4729342 2.8741968 -2.216478 6.9639997 0.82070506 2.5922694 3.787201 -0.64160216 -0.5365109 0.95292985 -1.4193875 -2.413794 2.8226454 -6.7113543 -4.4932437 -3.5187674 -4.074614 -1.3157605 8.874377 -4.7383833 2.1000998 -4.8605623 1.8777087 7.9433336 3.8568728 -1.2466965 -0.45387515 0.5153875 -3.7498024 1.979755 2.0762928 -0.12072262 0.7524214 -7.1195345 -5.069729 1.2221308 -0.36507586 -3.2227194 5.1807375 0.6892983 -4.3832803 2.1157925 0.7594536 6.895169 5.910924 -2.6775777 -4.328019 -2.4490166 4.371694 -4.385072 0.81526273 -7.023725 0.45176202 -2.2167382 -3.1105127 3.4380243 -6.677192 -2.2627437 -1.4564948 1.2728648 1.5501797 4.1282225 1.6309391 0.12847029 2.7072363 8.804165 9.24045 -4.3528743 4.9493346 3.1821947 0.16891319 -1.5139899 -7.6327176 -6.962347 -5.0233912 4.8350034 3.4411123 -3.6414082 2.7056813 -0.90679765 3.8248534 0.0021744817 2.7489994 2.565371 4.684977 -3.1042745 3.909988 -2.2570987 1.0696691 -0.62740785 1.9977583 3.940096	2-nitrofluorene is a nitroarene that is fluorene substituted by a nitro group at position 2. It has a role as a carcinogenic agent and a mutagen. It derives from a fluorene.
9853163	-1.286286 13.837369 1.6933726 -7.3806825 -2.0913737 -26.180336 -8.486612 4.1262226 4.02487 7.1811557 12.96705 -13.115311 -0.05985035 13.624593 11.089169 -2.6541038 9.449909 -3.598806 -30.93977 17.00799 -9.083676 -18.160255 -6.6563478 -14.791616 -7.664501 0.43389004 6.4234505 17.930882 -3.7840965 -9.086583 1.9672006 -6.0005918 3.7889488 10.463411 16.861034 5.3351054 1.1749675 11.825898 2.6116958 1.1829661 -9.628772 7.0591316 -0.0115463585 -7.654248 -0.2562025 -4.573499 5.882168 0.95196927 -1.9261924 20.144903 15.360664 -1.1349938 6.7198257 3.9291008 7.8374176 1.0402935 -10.134747 5.0297174 -2.5830076 -2.050844 -0.47207206 -7.5668736 -1.9866207 9.425295 -6.946559 1.9783483 6.2942505 4.358307 1.1882275 -3.4773867 5.4996257 4.129636 -9.845062 3.3309553 -5.139281 -9.21347 -22.001583 20.394487 9.064472 14.225736 -5.595803 -9.242452 -1.6227168 3.0801864 5.4738708 -6.4248123 0.5786028 -0.8129557 18.234533 -7.1778445 -1.5341508 -7.860743 0.7730743 4.3281903 0.564058 -3.2417693 8.571661 0.3590029 -10.673463 -2.2381148 9.168296 -8.506128 -17.500544 -3.57832 8.965244 5.0059705 -1.6349449 -5.514437 3.5462813 0.55227387 -6.8383904 0.020065472 -4.342203 -5.390118 18.838232 -9.715255 -3.4360743 7.3137045 10.368616 13.328356 12.043626 -0.33743942 -12.558592 -7.2460294 12.996252 -22.364283 18.204905 14.450153 -13.643999 7.5439434 4.26111 3.5364854 -19.159895 10.143662 25.665546 9.565748 0.7077168 -9.092074 18.158808 17.791372 -6.8574386 0.7323459 1.0688448 7.0135446 27.496834 -20.504118 -7.5620685 12.524187 -13.361037 2.4967477 13.067733 -1.7627482 -22.127163 6.306787 -0.68387467 7.157798 18.062426 9.346631 15.645429 -12.044873 -17.536743 1.9899721 -3.6073701 -4.6671405 13.947943 -3.96318 31.017525 11.677294 -12.114726 -3.876195 4.6186423 13.355951 12.25074 -0.69422615 -1.706058 0.7098776 16.10945 11.51045 -7.8010235 1.51476 0.40746546 -4.373878 -20.941944 -3.8668687 5.0243692 -5.4657087 -7.1031938 -2.6852818 1.3991427 2.0913138 12.440849 5.379109 4.5133753 5.635565 -3.631968 6.6604857 13.596792 -1.5693593 2.3148227 1.7694079 0.72759116 -8.966233 7.8735704 14.345347 2.7091403 -3.2349033 0.26997668 -5.494397 8.764432 7.5066504 0.97274935 4.778952 -1.4405186 -6.1436915 2.3015761 5.6328554 -4.7955565 0.2636692 6.535756 -9.100312 1.7293645 -3.9962828 -11.877782 8.897435 -12.092827 -5.9964604 -3.2733836 4.7585306 3.6191294 0.6708432 7.996522 14.795353 4.3349605 -3.8209505 -5.027504 -2.4290192 5.387579 -0.32837495 -13.84493 -9.235171 -3.7012997 -6.9347153 -4.266168 -1.6145022 9.857888 -0.5495964 -1.691924 -4.2740054 -7.0883455 0.8697194 7.1932564 11.835751 -3.3369207 4.895954 0.81223196 3.1679087 5.309709 -17.036442 -2.6567101 -2.6280007 -5.5596046 -11.963824 -4.8939185 -0.90255857 -8.003218 -1.3937591 7.946887 3.7433774 7.443397 0.636659 3.783367 -3.297108 -0.38398317 12.157455 16.061995 8.762493 3.0318074 2.6131082 7.61659 3.2926133 -12.430168 -3.9293497 -2.9010484 8.511272 12.619106 -10.436239 0.13053584 -3.3910284 13.785323 6.2813115 4.016192 -4.069723 19.010136 -2.8362017 3.640228 -17.482462 2.6658177 -7.174342 9.767056 10.112062	Subulatin is an alkyl caffeate ester isolated from Lophocolea heterophylla and Jungermannia subulata and has been shown to exhibit antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside and an alkyl caffeate ester. It derives from a trans-caffeic acid.
5460595	-0.56087506 -0.029991135 -0.6381599 0.11535323 -1.2156633 -1.6742616 0.17062771 1.3362074 -0.06521634 0.71139824 2.103571 -0.8492789 -0.5239201 0.122177035 1.1372411 -2.069003 -0.81867874 -0.6805475 -2.72498 1.3157926 -2.83885 -1.0240219 -0.40644157 -0.8394591 -0.7820082 -0.75501424 -0.24047798 0.40145618 -1.8505588 -0.9829472 -1.7779063 -0.7743038 -0.0067604305 2.1666088 0.37787217 0.7685583 -0.46434638 0.727717 0.42232668 -0.5332859 -0.36329368 -0.27768266 1.0271685 0.9515265 -1.5876057 0.497427 2.160369 -1.1151829 -1.9193137 0.6656905 1.1391352 0.7554129 1.4632515 1.3512636 -0.37409788 1.7765558 -1.5670502 -0.4848042 -0.803142 -0.70162815 0.7237003 0.6525683 -0.42607182 -0.6731705 -2.4637845 1.0572175 1.0897528 0.50541323 0.839941 0.16305642 0.5517516 -0.14498043 -0.04714093 -0.47863385 -1.1150459 -1.3249782 -1.8196793 1.3598261 1.8052161 2.0560904 0.35708314 -1.3000298 -0.44464916 0.8111877 0.02203291 -0.604171 -1.5856045 0.87432384 1.2848954 0.27698874 -0.025875427 -0.40927058 -1.6502706 0.60834116 -0.6175833 0.61044973 3.1425924 -1.5198988 -1.0628715 0.7821306 -1.3791494 0.2228111 -1.3781345 0.7771614 0.29052266 -0.5355042 -0.66430104 -1.2500362 0.20908926 0.5134095 -3.1132264 0.3555749 0.6561889 -0.6511981 0.19105211 1.3535354 0.48567694 0.019261748 -0.42900258 2.259025 0.9587462 -0.5188977 -1.9435055 -2.0238218 0.3029024 -0.33861285 1.769435 -0.18022221 0.4881391 0.42932326 1.1688397 -1.0917746 -0.59799594 0.9680222 0.10077717 -0.25548166 2.6850014 -1.5720893 0.76441 0.75303894 -0.7139745 0.4071226 -0.0047024637 0.087181255 2.8930182 0.17609584 -1.7907456 1.9483318 0.55727375 -0.8654264 1.6394476 -1.3679305 0.7252939 -1.5303872 -0.16923904 0.38169405 0.8615973 -0.671524 -0.10965335 0.013010681 0.014450669 0.2780746 -1.4665692 1.7072747 0.21649872 -2.2480903 1.2688792 0.191942 -2.0752099 0.14244929 1.3476851 0.33515808 1.3146098 -0.121635325 0.37588724 0.43951583 1.921493 1.7374575 0.6380661 -0.52090466 -0.14330363 2.202097 -1.1504213 0.47593084 -0.085823305 1.3605778 -0.40945098 1.1062443 0.6436239 0.38165736 1.9025397 2.129497 1.60826 0.60691476 -0.29695442 -1.0929382 2.0780075 0.4636375 -0.36080736 -0.4499243 -1.1819652 -2.7938523 2.4393988 2.5165365 0.48096064 1.0135086 -0.31118673 0.02928701 0.8172493 2.2175617 -1.4148909 0.56687367 -0.2977636 0.562268 1.6163383 -0.4567401 -0.027830027 -0.3338951 -0.89579844 0.6504663 -0.2451312 -1.0004066 -1.3051075 0.74491054 -0.87218165 -1.6479715 0.44342363 0.44454753 0.325929 0.22936955 0.2873209 2.587484 0.118267015 1.2359464 0.25343958 0.043881215 0.4607674 0.52536935 -0.7686212 -0.27125043 0.60653436 -1.7493382 -1.2947332 0.09343395 -0.8345198 0.1208099 2.310642 -0.2462914 -1.4641514 -0.8288704 0.010535002 0.6532291 1.7369817 0.41735783 -1.2740412 0.23667237 0.012505852 -0.89731526 0.39624643 -0.88659513 0.5404121 -0.46486583 0.53355944 0.9786451 -0.012507871 -1.7153901 -0.34064788 0.75653833 0.55775917 1.1156669 0.15534395 -0.14540869 0.5324633 2.4195695 2.0780995 -0.6669057 1.1454422 -0.166612 1.1549538 -1.0829184 -1.0906821 -0.98823845 -1.3325593 1.4355093 3.4791365 -2.1005106 1.1327289 0.11977179 1.7873514 1.0332769 2.9289904 -1.4121283 1.7664698 -0.709402 0.40049502 -0.42299053 -0.37284556 0.55299485 1.1204574 0.30495358	Tetraoxidosulfate(.1-) is a sulfur oxoanion, an inorganic radical anion and a sulfur oxide. It is a conjugate base of a hydroxidotrioxidosulfur(.).
53380302	6.590782 24.024708 -0.40075094 2.9551444 4.2188506 -26.717552 9.295563 12.696956 12.606742 7.5188427 9.459637 -6.916585 -7.311782 13.833914 2.921666 -1.0348701 8.041273 -1.3228424 -28.14292 21.211134 -15.58165 -17.323994 -19.91122 -3.1489456 -17.009916 2.1327505 -0.1968653 11.309814 -2.69183 -3.017524 -2.0711946 5.308278 4.2871933 9.300919 20.796234 2.7356076 4.9878464 12.313148 -3.011119 -6.317623 -13.099202 8.71813 -9.583698 -9.916666 -16.173212 2.6199934 6.1099515 -0.95035887 -1.9913281 5.7759366 18.570372 -4.180858 10.665531 6.648128 20.370129 -4.520085 -4.090901 2.858649 -15.3840885 -12.242347 7.5406923 -10.28249 11.154357 21.145905 -4.6689696 4.320066 1.1905042 1.5353456 8.71265 -0.13336647 1.1330805 9.2457695 -22.845316 11.12672 4.586687 1.619305 -21.407324 12.01466 1.2043254 4.243343 -3.247401 -8.984201 -3.6700635 -1.1318268 -4.7479587 -1.346054 17.50077 4.250528 14.058886 -6.1318517 -3.9539702 -3.3276787 5.294212 -0.7305823 -8.578452 -0.5788441 21.410051 -6.3975835 11.659997 -2.1520002 17.386013 9.733727 -17.182005 -5.759233 0.37896466 -4.991344 1.8997828 -0.22765556 9.658955 13.699685 -15.968046 -3.2912621 -1.9619178 2.8752184 14.726617 -4.201138 -3.9232326 -1.9922093 10.8013 5.834003 12.859735 4.3409085 -30.931458 3.0058177 5.5523734 -15.484142 20.596584 13.732181 -7.798433 15.282642 6.549446 7.8326755 -16.129831 17.233736 27.92979 0.22154897 20.001055 -2.1071036 20.113302 14.973218 -0.4706241 0.49813747 -2.1495652 8.477469 24.82651 -15.268026 -4.865349 24.82636 -18.263916 6.4765296 19.038631 4.583582 -23.270754 -1.7417458 -3.1373475 11.711748 24.495462 19.446527 21.404324 -8.2601 -11.589804 4.3240395 -24.324644 1.4124418 4.487283 -9.6063795 31.406912 3.3527286 -16.37217 -4.896132 14.327642 17.9289 13.054015 -5.4065456 -4.2299495 -4.0201287 22.543526 8.219986 8.592026 4.155499 -9.452542 0.54615545 -8.792749 -1.9838655 9.824431 0.12279232 9.16674 -8.265095 1.7366078 -6.609909 8.221863 13.543328 11.274218 -4.112727 -2.8586705 10.436574 8.74729 -2.8607178 -12.58108 -1.6401561 -11.129038 -7.3976684 16.38333 13.480863 12.424899 8.368012 -2.2310684 3.9191718 9.932929 19.53239 5.411936 -0.28145236 -7.5718536 1.1345534 -3.818205 4.494413 -4.2474585 8.682434 17.40382 -2.4306233 -13.168169 -8.5906315 -0.43909103 11.64666 -3.383126 -15.672526 -8.837841 4.102488 0.94827825 -1.8051673 0.9560328 9.901683 -3.2289987 4.223249 -7.0651894 -3.6692886 14.584779 -8.534963 -9.988865 -6.784552 0.41599053 3.4552164 0.3270422 -3.6883183 15.547118 -4.0889955 -8.34154 -7.811449 5.1376247 -5.90129 4.2387 0.9377922 -0.5624043 4.383042 3.8648453 9.703472 -4.704355 -19.28123 -4.1308756 8.046012 -7.614173 -4.7161875 0.6102737 -2.7385433 9.6469555 -6.6251035 8.179394 -2.8455138 2.139186 -7.5547447 0.0966614 9.336847 8.456249 -18.860445 18.696964 14.373895 -6.6964145 -22.262123 1.0962312 5.3592653 12.687098 -11.390823 -10.914088 -0.96749586 6.162126 -17.115149 4.1177125 -8.0213995 3.4939735 -5.3997316 1.8473719 -15.269249 10.072893 -5.9261665 1.0533313 -10.451237 -11.121741 5.5698013 10.984988 8.232534	1,5-bis(diphospho)-1D-myo-inositol 3,4,6-trisphosphate is a 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 3, 4 and 6 and the two diphospho groups at positions 1 and 5. It derives from a myo-inositol.
5280650	2.9951913 9.759099 -4.584495 -16.783659 -7.0276914 -8.731033 -4.890783 11.963218 -5.7760043 16.958752 15.410365 -11.026183 12.751796 8.124903 7.8412776 -14.464499 10.276216 2.463347 -27.841871 -9.309987 -0.4690709 -12.601845 -11.434075 -18.814987 -10.671737 -1.8717571 5.316966 33.851852 -11.102977 -13.328005 -4.1087604 0.69062084 6.109122 5.317014 21.906393 10.168788 0.39401364 11.898522 0.16051054 -1.3795284 9.687931 -5.540423 -1.8299496 -16.818 -19.750648 7.824625 1.6042218 3.1974883 -2.7614806 8.964531 17.462734 -8.202709 18.066164 19.19884 13.930049 -7.6328135 -7.2370133 -6.259673 -4.9495873 -15.936638 10.997901 -14.149935 4.470887 25.563105 -8.96311 8.305921 5.5446157 -7.9033427 18.734003 0.12025961 10.469536 10.230931 -26.464916 6.870782 -5.5505657 2.6556282 -15.796538 7.0328264 8.539009 -9.633854 -12.520301 -0.59829855 -6.448818 8.190618 2.2415721 0.15647689 5.9861107 -4.2383304 15.736164 -6.1139603 -3.4259956 6.872688 20.763807 2.2708416 -2.0603945 -0.6460067 15.328229 -1.1198602 10.625673 -3.0676181 9.719937 1.0060878 -16.984434 -9.625067 -11.003002 8.418834 -1.1116391 -3.8203745 13.728502 12.493039 -10.0438175 4.2826266 -22.98485 -3.1069877 -4.136634 -8.170069 -10.138281 6.152917 12.5495205 24.499207 20.385496 3.889734 11.967614 9.437661 4.266058 -32.597687 20.732063 20.598324 -4.1317544 20.404493 13.287528 -3.3243454 -21.019218 14.133146 22.398628 -5.49063 1.703128 7.459618 39.66807 19.936039 -14.000288 0.5934826 -3.5697885 15.7713175 15.205328 -48.98454 -5.963566 11.235215 -31.12232 5.708844 -8.480059 -0.35929185 -34.35976 13.229799 7.576009 -1.9252493 15.3826 28.153152 35.15528 -14.10022 -30.22575 8.467167 -9.813887 -18.33992 6.8190217 -3.4598937 7.3479652 20.781303 -16.362822 4.5419993 10.73245 23.2428 -0.6965493 6.8789654 -13.423276 -8.028107 27.986452 18.468782 -9.741702 -11.533207 -0.92002213 0.4199411 -16.334118 -2.090965 19.674017 7.022246 -7.823258 -0.03142818 0.92086875 3.5771277 2.272102 28.772501 10.664036 -9.359582 2.0150323 5.462627 16.226084 0.79735935 1.980039 9.229223 -5.3216934 0.020598976 13.027332 12.521259 -0.54095995 -3.8857918 4.9181004 -7.615802 7.6834917 4.4270744 -12.303533 7.9450603 0.33762577 -18.92056 8.479664 -4.7994885 5.351314 -0.44792747 20.730051 -4.035718 -3.1303263 18.283829 -14.83114 11.020948 -26.353926 10.454658 -9.347591 6.381453 -1.3617586 5.379788 2.784929 6.6530185 -10.20534 -12.038454 5.7739654 2.21879 10.378994 -13.07462 -10.634818 -17.77186 -2.9525049 8.921176 0.7586688 -8.907481 -1.8736486 7.026756 -1.866029 -1.3934793 -6.2583976 17.26501 7.1861386 -1.747994 1.8192401 2.9997284 4.160683 -5.1396832 10.436632 -15.585616 -7.359775 -5.0072007 -4.537287 -22.370392 -9.474337 -0.32549298 3.360186 13.132545 9.938927 5.996298 9.350664 -7.118171 -10.299055 -3.682978 10.912458 2.9913468 3.2736812 17.99212 -2.825642 -2.0577767 8.986274 0.45675084 -19.259571 18.031948 -15.789196 -4.7081146 13.739826 -5.6693187 -1.6178118 -4.9038014 21.988766 14.893708 17.62425 4.907823 11.468443 4.449446 -0.6438228 -12.9848585 2.4430351 11.012818 7.4737773 6.2407146	Nonaprenyl diphosphate is a polyprenol diphosphate compound having nine prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
11415826	2.2086241 4.3572183 -4.4566536 -0.7054078 -5.316937 -2.7917736 -5.485191 0.21376905 2.3710694 6.787451 4.155715 -3.289878 -1.6685528 11.923401 3.1618443 -2.2575893 9.720774 -0.7262684 -10.491468 4.176612 -3.8552804 -10.744175 -5.652314 1.1386698 -4.283693 1.2681109 -0.8183247 11.1614 0.536527 -6.701565 1.0491139 -0.76204133 -0.33784655 5.315725 8.18101 0.9325998 -0.47772783 3.6349523 -4.647455 -2.4848444 -2.93044 3.806115 9.815502 -5.5737514 -0.93726903 -4.0787754 2.1457965 -2.1401742 -0.39297193 5.1757226 6.743711 -4.4489403 6.31467 0.36509 1.0522666 6.4830823 -1.8016871 0.7713161 -2.759748 0.07389961 5.6151423 -3.4167318 -3.4501185 6.860756 -2.9672954 -1.6712463 3.1851327 7.1537795 0.63244003 -3.0248923 -3.1575124 2.4725063 -5.865057 -1.4245063 3.682688 -4.342104 -1.6971084 8.146269 4.621681 6.3300014 -1.727442 -1.1904167 1.4811741 5.9456954 1.6262723 -4.936835 3.067225 -5.405109 8.8571615 -5.5260763 2.0041444 -0.8894695 -0.5786666 -0.17483328 -2.0176814 4.9264927 -0.22295937 3.289064 -4.1794353 -3.453903 0.1276658 -9.680791 -6.6729336 0.03982535 7.6279716 2.9958675 -2.252599 -6.5797806 -3.9059749 4.4087844 -6.163601 0.6302721 0.58583856 -2.116635 6.6206274 -3.7043545 1.5317838 -1.4089751 4.2077174 6.1429396 2.7505093 0.69041467 -2.9648998 -1.6588039 7.0018435 -10.739617 9.036539 2.4020083 -2.874974 7.0813637 5.058538 2.0623612 -7.576052 2.2514677 9.892763 3.7327926 4.1165476 3.50984 5.350021 9.309142 -2.980084 -1.6397055 -2.2169414 3.0496414 3.4762893 -4.2907557 -5.3394895 3.951979 -5.2683125 -1.5627191 -0.29005903 -4.0200334 -9.270254 2.1111798 1.0838667 -3.1051378 5.1078396 2.379843 3.0571117 -5.329689 -3.3871987 2.4958303 -4.834675 -3.537091 -3.524839 -1.5098517 8.775517 3.448776 -7.4193406 -3.312667 0.8296437 5.0720406 2.0064929 0.42102155 -1.6065593 -3.7038457 -0.15703419 4.769269 -0.6946494 3.1848133 -0.27573568 3.8018093 -7.043929 -2.0679436 2.3859572 -1.7858751 -7.6940155 4.667048 2.183307 1.7077701 5.014573 3.7353008 1.7687776 -1.9131694 2.5273547 -0.74895567 5.8775454 -0.64271957 1.545089 3.0311122 1.6110473 -3.661602 2.4222524 6.67049 1.860056 4.415023 3.1006417 -2.6109462 2.7993965 3.581077 0.4102298 3.3275423 -1.1448853 -4.6001673 2.1851442 0.657812 -0.057487406 0.08444938 -1.588308 -1.2666585 3.5100672 -6.999148 -3.2109237 0.39009356 -2.1002262 -4.9310193 -0.1257959 -0.95811 0.71771616 0.76940906 1.4994708 3.982824 5.235604 -3.6208882 0.28374267 0.561367 2.619164 -0.14537339 -2.1326919 -7.978376 -3.615697 -1.914449 -5.971064 2.0497317 -4.1441317 -2.9217076 1.1067808 3.1387098 -4.0077176 -6.119467 2.3377397 2.9386017 -1.0666285 2.5518022 0.58918655 3.793312 5.4453487 -2.338369 0.9205409 -0.5976891 -5.4591155 0.769408 -5.6360326 0.8520304 -5.7434835 -3.4375641 1.1432986 -2.1892333 1.9693048 0.4693776 0.8003079 -2.3815935 -3.3603463 5.1398587 5.964861 -3.0645547 0.8251972 3.6182036 -0.23856132 -3.773095 -9.447681 -3.49143 -0.72804445 5.082084 2.4107356 -5.1901307 -8.556558 1.064555 7.719855 4.643073 0.059304863 -1.3266599 11.717812 -0.25282025 -2.703372 -8.749132 4.9191327 -2.3363564 -1.0225009 5.874659	Microclavatin is a macrocyclic diterpenoid isolated from the soft coral Sinularia microclavata and has been shown to exhibit cytotoxic activities against tumor cell lines. It has a role as an antineoplastic agent and a coral metabolite. It is a diterpenoid, a macrocycle, an enone and an epoxide.
71768144	5.271992 11.556743 4.948363 -12.891544 -0.5926152 -9.36307 -8.802225 6.696617 -12.390292 9.663909 16.169552 -11.731532 5.861777 -2.9498568 -0.8353532 -6.8849807 4.333366 12.002349 -18.788336 0.6702194 -4.9937925 -3.2453063 2.057107 -19.928802 -6.413954 10.416158 1.7609048 18.633152 -10.204998 -10.86969 1.6045185 -10.283608 -5.3428497 8.910006 18.670069 11.490963 -5.520585 21.544342 -1.7537524 11.303812 -0.59827113 -16.214827 -2.7581701 -5.8507957 -17.152607 2.437561 -2.9422896 6.5392265 -3.8546746 10.915431 14.320698 8.669856 12.248104 9.931887 6.850702 -12.5603285 0.421592 -0.6694226 0.07241976 -6.8647866 -1.9008094 -18.454206 0.018477567 23.08201 8.075446 2.4293468 1.9078758 -2.28786 9.721327 -9.144317 2.7498055 -2.2234285 -9.100137 7.758865 -4.058395 3.343964 -5.0070615 14.218185 5.920434 4.0575695 -10.675448 -0.49567205 2.2491686 15.766887 4.3315787 -0.3605942 3.1561637 4.419348 22.247948 -14.27112 5.097295 8.411856 12.975296 -3.2770486 -1.2483023 -2.2817512 2.5804658 0.5381917 8.352888 9.792664 9.039194 5.4650126 -9.879585 -2.2405958 -16.385414 9.459715 1.5198759 1.0488874 7.3360114 15.301963 -8.2092705 5.9149127 -18.011679 -5.9299545 -0.13515957 2.2155743 -9.4999275 10.322716 11.885637 16.349771 23.196037 3.7648377 -2.4403033 -0.502579 11.894044 -31.561901 15.391724 23.228622 -2.3679538 16.54507 19.92823 -12.9847145 -8.017088 7.664198 15.285969 -5.7600083 6.3181148 3.938795 23.671894 5.0134764 -10.532898 1.2646207 2.273774 8.012115 18.742735 -29.03648 -7.916808 19.26653 -16.118011 0.80939037 2.037122 -0.91075015 -15.9359255 4.7737846 -6.8767953 5.394525 6.905754 18.204554 28.483753 -4.6784186 -21.108242 6.821637 -7.0535035 -12.258736 15.133052 1.6398662 9.1213045 18.010677 -9.358537 13.510276 6.502739 14.914729 -2.4414427 4.6296625 -3.548749 1.1652626 24.18768 8.292683 -18.944935 -17.406239 1.5812575 3.400676 -8.710724 2.2769654 13.045829 6.868618 -4.8804774 0.2636288 9.054646 14.209675 3.1736703 23.551008 -1.4361587 -2.0036778 2.227988 5.0798798 7.8685274 11.117941 9.778985 4.8131547 -7.754969 0.81126565 5.976636 4.2279153 5.224861 -11.345617 1.4743912 -3.1232476 2.3752232 0.27931166 -8.930538 1.4944853 11.058611 -17.73722 2.9028685 -3.9972644 -5.7236204 -8.109508 16.24412 -6.9339566 -6.835152 15.58251 -11.273214 9.715637 -32.552452 7.283714 -11.9721155 0.09306 -10.595308 11.062766 6.478488 4.087957 -6.4447446 -10.8635235 3.9962869 1.6798902 21.625727 -2.595405 -12.339968 -4.863529 -3.4017756 -3.5339131 5.399327 -4.712506 3.2644515 7.323492 0.5987768 -1.8931098 -7.520661 19.235592 13.714729 -0.37111998 -2.7319067 1.9646808 6.417054 -8.248647 15.019654 -11.038962 -13.330648 -8.181763 5.7690334 -10.551883 -3.1543717 -7.730505 9.1233835 1.4279708 5.1730165 -8.888356 14.813433 -6.310997 -9.409112 -5.8865547 1.4411712 4.8835397 0.5603959 24.185669 -5.407762 -4.4377255 14.370546 -8.027399 -11.337352 4.8940206 -6.667394 -1.1667483 15.438322 11.70153 3.35109 -7.985751 12.68487 12.351459 12.905594 4.1960483 11.685299 -1.881534 8.709157 -9.051272 8.023449 0.30139238 4.403745 7.300067	2,3-dilinoleoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as linoleoyl. It is a 2,3-diacyl-sn-glycerol and a dilinoleoylglycerol. It derives from a linoleic acid. It is an enantiomer of a 1,2-dilinoleoyl-sn-glycerol.
44558876	0.8802696 9.386991 0.62890154 -18.194813 10.068446 -19.040312 -4.696711 15.131348 -10.303718 3.7981954 6.4634123 -19.38224 -3.823269 -10.596686 -10.921285 -7.2360535 -5.766489 1.7767305 -18.443024 4.464006 -16.629938 -12.099697 -9.745668 -21.42732 -4.6786013 12.844745 5.524353 8.855409 -10.428187 -15.339766 2.9156115 -8.713114 2.2938437 14.430249 8.522449 9.80081 -10.499095 17.972944 -1.7739029 21.742153 -4.531454 -10.242344 -6.1790285 0.49084583 -26.815693 0.50974643 -6.16281 11.919398 -5.6666126 16.082386 7.826278 6.388929 3.9319475 10.532081 11.42414 -8.631661 14.328462 1.0982035 0.5973826 -11.007939 -6.200363 -10.260125 21.09622 14.84713 -6.4534583 9.633209 7.788953 5.985173 -0.8524529 3.627407 1.5420045 9.144455 -17.35872 6.4565253 -11.045123 0.9077358 -7.9833765 3.6026924 5.217779 14.635581 -24.388298 -9.457626 -5.7379155 18.028233 11.915966 -7.2993603 5.288055 13.744304 21.975853 -1.4927559 -1.5408804 7.248303 -2.764819 7.298245 -5.085118 -0.8588337 0.39663416 -4.3116083 -0.86546373 16.318718 8.900047 13.531147 -9.00524 -7.707466 -4.808244 -4.364313 -0.5669284 2.527997 3.4428158 19.414196 -18.056944 -3.0692549 -16.639482 3.1735575 6.491502 -8.889613 3.281203 9.91089 9.422429 17.675589 15.045165 3.0408397 -19.60695 -0.3305123 6.764318 -22.123371 22.910292 26.190733 -1.5238029 10.307769 28.645254 -5.2105393 -8.937639 18.88666 15.788269 -6.9567266 -3.240963 0.36443412 32.09505 -2.4957159 -6.1839414 -4.113867 8.351579 16.298727 22.615469 -27.07589 -11.187225 23.515299 -23.56878 2.289803 11.072514 2.0836987 -6.3380218 7.2809143 -9.630571 6.8023834 23.166262 14.65452 22.44742 -4.485218 -21.962978 0.7410359 -14.99048 -17.275019 9.857954 -12.245573 24.626202 11.959312 -9.140748 5.9053993 -0.39176574 14.144144 2.7398276 -0.6524255 -0.56852156 -9.749422 32.66734 20.036175 -32.353725 -36.403015 12.570229 -3.5576024 -10.486527 2.4436991 19.904682 13.046998 -1.4331021 -0.5965292 13.509169 16.474888 19.339891 22.115866 -0.13248289 -9.862314 -9.707466 6.6546164 1.3446143 13.135651 7.504715 -3.4770858 -16.363104 -12.355209 8.777768 10.866301 2.5091136 -11.127903 7.386553 8.585843 7.1051903 7.5620737 -2.4068003 1.8476812 5.1456337 -11.06344 2.4114995 7.0149837 -18.585657 -3.4335215 10.572782 -1.1910868 -0.509261 8.686103 -9.303066 9.960388 -31.784534 -1.6199354 -12.827506 1.9544277 -16.241924 14.584794 -2.125691 5.0961056 -21.20798 -6.08717 4.668742 9.1812315 20.700493 0.7212311 -1.9691715 5.0218997 6.131904 -0.8266346 1.5773896 -0.17081255 10.649672 -5.4991655 1.5190927 -3.676144 -8.636688 10.907586 18.878553 4.750062 -1.86758 11.290989 -5.161931 -2.3202755 17.897526 -19.225647 1.7650971 -3.866341 6.1961317 -14.7532 -2.2284837 -4.049489 14.218128 -0.77756685 10.823105 4.072589 18.360798 -8.170984 -10.658577 2.1907086 8.882862 6.7689123 15.783397 5.8894095 -5.456075 -5.0510135 -1.3487805 -2.7565181 -10.857013 -7.5051913 -2.8385046 -0.7853562 21.4967 -2.02951 3.6550198 3.9324653 8.078946 -1.2976502 24.884398 -1.7499388 14.384256 -5.936092 0.48689497 -20.03194 7.3989 1.7469108 9.139972 10.3927765	Hexa-L-lysine monohydrobromide is a compound comprising six covalently linked L-lysine residues ionically bound to hydrogen bromide. It is a hydrobromide and a poly(amide) macromolecule.
101708206	6.939592 22.091843 4.871705 -8.566067 7.298454 -25.212673 -4.1832876 16.722614 2.9577022 15.142822 17.32013 -16.25916 0.49549317 8.304199 5.6292653 -9.694168 8.500234 2.173145 -36.569744 13.792064 -20.088675 -18.14072 -18.390371 -20.706749 -17.281998 9.814607 4.455089 21.663424 -9.407181 -16.135715 0.20832634 -1.8787553 3.2066236 18.045256 22.890177 10.152758 2.506735 23.686253 -0.34223723 5.5734034 -12.16342 -3.0746837 -5.4131846 -8.879235 -23.102222 0.7829563 6.538414 1.5592594 -2.6788402 12.037522 22.512245 1.3947973 14.948334 13.580832 19.231483 -8.357609 2.5556953 -1.1396058 -7.615402 -14.912549 4.1436324 -16.442076 11.227482 22.13904 -2.5395555 -0.7017537 5.409708 0.90582454 7.3608265 1.7964832 1.2330484 6.6226683 -22.69163 11.052588 -1.1477065 3.7265239 -18.147816 12.435526 6.849878 6.5339594 -10.589419 -9.226336 -0.03931146 12.812135 2.3235874 -2.5500948 12.899014 6.9387717 21.054382 -13.811695 -3.2378125 0.8605283 11.065974 2.7146096 -6.0517964 -1.3767964 14.717059 -2.3447812 8.488515 5.805499 11.936998 10.556266 -14.049494 -1.9508811 -4.5976667 0.5540839 2.2430341 0.46315765 9.542899 25.153358 -19.569027 -1.9027544 -16.115767 -4.0962534 13.0772505 -2.67947 -4.6181726 4.257299 15.69949 17.642954 22.430696 0.15936929 -25.474386 -0.23681206 13.549343 -28.678415 31.088564 19.680607 -4.5938635 24.304525 17.890676 -2.6191728 -19.231995 20.537117 29.839586 -1.4570813 9.5609 1.3818542 32.215218 17.264772 -4.103582 -4.652119 5.2569075 18.391653 31.03839 -29.35221 -9.270079 30.23362 -28.155878 4.3038845 16.36164 -0.25661305 -27.335018 5.7624745 -9.626126 7.113905 21.19086 24.857735 30.453266 -12.972476 -18.988735 2.8624086 -24.17128 -12.442022 12.260209 -10.282841 31.402428 16.195164 -17.414661 0.9602104 8.419907 15.221675 11.72735 -5.389842 0.50578564 -5.9860706 29.823385 10.7899685 -7.061393 -8.197471 1.8967798 -1.7475033 -8.294113 -1.3063523 19.016504 3.8610086 -2.915013 -4.7843165 4.804275 1.8940166 15.800453 17.09604 2.5593123 -5.694586 -4.269619 9.138077 3.9608228 -0.65386087 -0.00036615133 -0.8652112 -9.770956 -10.188072 13.737667 16.45096 3.6579206 0.06482607 2.509584 -4.3463354 12.221925 12.64613 2.1830635 5.3516364 3.1708505 -1.382392 2.3019555 10.649168 -7.6631713 6.747678 16.340616 -3.4018652 -5.441487 -4.9855895 -10.555484 10.550679 -24.23605 -8.382813 -8.718923 1.5223137 -0.8855334 0.903744 0.5564878 12.79601 -8.627536 -7.3138256 -0.42238095 2.2899842 22.54036 -4.400879 -5.8817196 -6.107598 4.6746945 -0.92732453 -0.08835937 -5.944173 12.457906 -0.17549181 1.9443973 -9.78049 -5.723234 3.6180294 17.262934 7.2793317 4.6101694 1.9381387 -1.0725629 6.233215 8.042433 -23.188217 -9.071299 -5.2178774 -2.1208396 -11.75743 -6.0522237 -4.2937307 8.486649 -3.4361389 9.949896 -0.168002 12.432202 -7.8296194 -2.664563 4.010811 13.018154 -1.4318564 20.998384 11.658361 -5.043555 -13.819724 3.6655707 -0.24925555 -1.3860575 -5.185815 -9.398669 -0.0008480977 15.967734 -7.155787 0.602415 -7.979955 12.386873 -1.6428088 17.056286 -3.316363 17.23478 -5.822215 4.5498757 -19.02211 0.3322887 8.700252 7.710075 8.981762	(5E)-tetradecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5E)-tetradecenoic acid. It has a role as a rat metabolite. It is an 11,12-saturated fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (5E)-tetradecenoyl-CoA(4-).
135911932	0.27787882 11.126646 -5.6080847 2.3953128 -1.409377 -6.372214 -8.273942 2.1241195 2.3566728 1.4732076 5.501537 -7.165318 -1.3826355 12.445708 0.44939598 -1.8528353 0.37314802 2.397023 -13.4018135 4.7036285 -5.7434726 -4.73439 -9.730547 -2.7008235 -6.7404966 3.0836973 -1.4694817 3.1754658 1.9539392 -3.3971245 3.9616654 -3.076242 4.385846 9.503595 9.438052 2.6158795 0.78097296 1.2287326 -1.2377684 -5.951653 -2.2114537 -0.42871666 -1.3918252 -1.6193678 -4.821402 -1.0334681 3.8715658 0.8470439 -2.0784204 2.1275306 7.104573 -3.647201 3.5845292 5.2802672 2.0304935 -1.7529488 1.0056064 -0.78110164 -5.8637857 -1.1425599 1.3269857 -2.1973312 1.2436316 6.476153 -3.1325839 -3.0716596 3.666884 7.360056 -1.6136271 -2.3267627 2.452804 0.71519417 -4.712682 -4.235008 0.4483266 0.76535904 -4.188223 5.4137197 7.193745 4.2932997 -1.5962001 -7.33213 4.1414814 5.880195 -3.1483161 -2.2787354 5.8169885 0.76545316 5.204961 -4.8354096 -1.5483881 -3.354896 1.3763156 -2.441372 -5.9508743 4.2914467 2.1208413 -3.9342594 -1.1138933 -0.42738226 3.3916767 -2.5698457 -10.17946 -2.8192334 9.200727 -0.011083439 3.748891 4.6553264 -0.85818315 2.4095578 -3.5023646 -2.8947067 -0.92938346 -3.298777 12.078268 -3.6129258 -1.149368 -1.2432332 8.376508 6.9692054 4.8697734 0.109261334 -12.504083 -2.7537432 6.592544 -5.3467574 10.378782 3.6532664 -2.3817163 6.0552816 1.3807936 2.1495197 -9.093004 1.715043 15.1035385 -0.1184437 7.0655365 0.31176093 8.628081 8.712484 4.2176976 -5.8664885 4.2256074 8.869859 5.173676 2.142133 -2.5479064 9.198162 -7.841564 -2.2199185 3.3372645 3.057294 -14.389322 -1.3172945 0.40862966 -2.4879518 11.2757845 3.135393 0.8530206 -6.3339186 -2.1995692 -0.47108325 -8.786907 -1.4040304 5.435062 -6.388611 10.061411 3.359353 -2.347092 -2.977534 -2.4280274 -2.1346874 5.648141 -7.5310903 1.1114118 -0.28533956 4.8938313 2.5295858 3.5101945 5.528636 -3.556461 -2.1130855 -2.6844 -1.8389435 5.527881 -3.8798654 1.1808147 -0.01887624 6.7294354 -3.2570615 7.8881245 2.2679474 -2.7694166 -0.9374144 -5.360386 3.9043117 1.223928 -3.135961 1.0468681 -1.6812361 3.4460278 -2.7462301 3.0574288 6.9265084 4.3266344 2.8328528 2.3111813 -5.578533 4.7467647 1.5777231 4.4129357 5.1552234 2.8075445 3.2533934 4.754014 4.0179725 3.343007 4.1268387 -2.6531055 -2.5348558 2.2371192 -15.451492 -3.3883307 0.493867 -5.9611187 -5.722485 0.54453063 -7.855768 -0.22304063 -2.6949754 -3.3525903 2.244592 1.4271713 2.736237 2.561764 -1.6275693 3.3756237 2.524526 1.982639 -1.5267873 3.7783282 -10.160315 -7.412116 -0.34037536 2.4005516 -3.2628016 4.5033703 -0.31792152 -1.3590097 -0.54915965 10.159691 2.06648 3.0962677 8.778539 0.4173353 3.4494982 4.2817945 -8.909819 -2.57328 -3.0541556 -2.2360523 -3.4603522 -5.433701 3.501528 -5.9541802 -1.1114554 1.8973697 0.31331366 5.372109 1.8820164 1.6765765 2.4300954 -0.54179746 0.99803126 9.0809965 0.6712438 6.5294423 0.6807895 -1.6023849 -0.39196357 -1.0925095 -4.754787 -0.5359087 4.3646417 6.2717247 -6.1331577 -8.08025 -1.2942966 3.9054155 -2.2474744 0.5945991 -3.7041233 10.034796 -5.284388 0.4963523 -6.7868285 -0.19301881 -3.0303106 1.7915773 0.65952605	7,8-dihydro-D-neopterin 2',3'-cyclic phosphate is the 2',3'-cyclic phosphate derivative of 7,8-dihydro-D-neopterin. It is a pterin phosphate, a member of neopterins and a dihydropterin. It derives from a 7,8-dihydroneopterin. It is a conjugate acid of a 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate(1-).
14309394	-1.502337 3.7638369 -2.3785477 -3.3569217 -0.38859132 -8.038038 -5.933358 2.9438586 0.042774215 0.9983524 6.6901546 -7.362494 0.2909637 9.836519 5.52749 -1.7813319 6.189917 0.43912473 -11.335644 4.8439655 -3.2136905 -4.758839 0.50508344 -5.6468134 2.1284935 -3.1166818 -0.73322535 6.930145 -2.4229774 -3.1684437 -0.5599891 -1.4473858 3.7811503 3.3064713 1.5101454 4.15772 0.97981673 2.5945513 2.2585623 -0.018399185 -1.0325527 2.0990458 -0.7018424 -6.7071357 1.4436853 -2.1437933 6.7568784 -2.7337396 0.7855307 6.7083178 6.6286783 -0.008552939 2.1516473 4.5793233 -1.8687181 0.8099054 -4.927605 -6.080965 -3.5606856 -1.0402162 -1.734316 -2.0405881 -1.6456738 1.7227557 -2.1631672 0.86746776 0.68150705 3.1656075 -0.24442562 4.749854 1.8855802 -1.0200903 -1.4512203 1.2790858 -2.263787 -4.427309 -7.5767245 9.398036 7.2844634 8.347757 0.46229994 -5.3958883 0.20561013 1.1226774 0.7117095 -1.7810806 -1.28377 -2.2646096 8.217745 -3.4697917 -1.0349028 -4.9737644 -0.47142756 1.7527555 1.8619425 1.2213107 1.5467229 -0.08867712 -4.587495 -0.3519216 -1.6194348 -6.877834 -6.962225 -2.2214656 4.63975 1.6357145 0.5504521 -5.6900077 1.9461008 -1.3965567 -4.295556 -1.6565136 -3.2401562 0.030986562 7.1997886 -3.731768 2.0893188 -0.40187147 2.0626369 6.4909987 3.5370479 0.27822205 -5.2691016 -3.1685462 6.8070307 -6.066143 5.2530966 4.3401675 -3.6460125 2.4634342 3.9546785 1.8807192 -7.6834645 3.455076 8.39957 4.971447 -2.6031194 -4.0001225 3.2382014 8.373184 -2.4106894 -2.9658015 -2.526771 5.06016 9.998544 -5.064032 -0.94202584 1.9399927 -5.8203325 0.09664787 7.7018857 -2.7186687 -12.5061 3.306467 -4.1136956 1.3618065 5.05568 1.594699 0.7734478 -7.677634 -3.449918 0.1377847 -1.6250072 -4.0447593 8.724979 -3.361303 11.746012 5.265126 -4.5506887 -3.6470363 0.93876517 3.559771 5.7376313 -1.1474427 1.133506 -0.3797915 5.026499 0.9412491 -4.103038 1.975496 5.7209215 -2.8252444 -8.040582 -2.1771502 2.7693286 -1.9561468 -6.778031 3.6964228 -0.3974428 1.2091932 5.587939 -0.702381 0.41678816 -0.46527642 -6.757774 -1.6647699 4.450478 -1.4242023 -1.977554 -1.4633579 -0.3991989 -7.9829226 1.086103 4.250071 -0.6316006 0.31246534 0.6738672 -1.418957 5.344095 3.1600296 -2.699264 4.8966722 0.28383887 -0.015387654 3.5274243 2.028565 -2.0465264 4.0246434 -1.1117842 -3.4138572 1.6698034 -6.3257413 -5.1722555 -1.6964264 -5.7536945 -1.0522786 7.3850884 -1.6665865 2.672309 -4.754008 5.0514336 9.050385 1.0783395 -1.8964937 -3.7795846 -0.4230654 -1.7128692 1.0573432 -1.3142265 -2.183347 0.9340277 -5.0349693 -4.8579655 -0.17254151 1.1804302 -2.6718864 3.5353901 0.22685507 -3.4145303 1.825059 1.9350122 4.781725 2.91839 -1.3584992 -3.4159715 -0.3244352 2.7006552 -5.463766 2.2020993 -6.8516936 -0.5076377 -5.235488 -4.3965373 3.896495 -5.980494 -0.12821373 -1.3777494 0.6077241 1.4337773 4.5897136 4.7056503 -3.1449127 0.72144693 10.163673 8.220395 -2.081709 3.7971022 4.235272 1.2935514 -1.3441985 -9.4681225 -5.9201713 -5.138574 6.4190345 3.8904886 -4.301382 3.9229293 -0.16465852 6.731493 0.6112114 1.5853255 0.7217106 7.1969337 -2.2917674 1.7813708 -4.1011586 2.591331 -1.6433177 2.5831168 4.9665046	2-hydroxyvertixanthone is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8 and an oxo group at position 9. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of xanthones, a polyphenol, an aromatic ether and a methyl ester.
86289368	3.7452028 4.591602 2.1978447 -7.1440535 0.038431138 -4.4040656 -3.9769106 4.631826 -7.477776 5.514508 8.128189 -7.1735244 3.0066855 -2.0826526 -1.1639905 -4.944944 0.8569063 6.236994 -9.0274515 -0.37045234 -3.9409587 -2.8153636 0.12393603 -12.449579 -3.0873783 7.6916623 1.4461247 10.036589 -5.498977 -6.0815544 -0.29437283 -6.285554 -1.5363055 5.6258926 9.404513 6.33019 -3.3223681 13.000846 -1.7009133 8.082861 -0.67206484 -10.39248 -0.561167 -1.6992389 -9.592629 1.9436979 -1.9129591 2.3651676 -1.9744431 4.872848 7.989529 4.547804 7.356535 6.782045 3.7521186 -7.155259 0.7826872 -1.472128 0.7353342 -3.4547114 -0.62603307 -10.30418 -0.671408 12.439312 5.805834 0.794816 0.06027615 -1.5740604 4.6014395 -6.002126 1.966684 -2.2710547 -4.7805915 3.6939118 -2.5158222 1.5719731 -1.2992787 6.3759494 2.477225 1.2239752 -5.721032 -1.5327426 1.3027619 8.432956 1.9041736 -0.26680773 0.87326324 2.3813543 10.484202 -6.99306 2.3142579 6.6006813 7.0107317 -2.1853492 -0.99479383 -1.2621614 0.71447843 0.26473013 4.4257054 6.3827844 5.005473 3.3098848 -5.357074 -1.0058833 -9.574236 6.213481 1.2699459 0.6258604 4.961414 8.4029045 -4.875079 4.9618 -9.94536 -2.9320455 0.16994037 0.4258755 -3.0909579 4.7054105 6.6542397 9.827744 13.7827 2.0752225 -2.3106103 -0.25585714 5.4855876 -16.717714 7.219766 11.877285 -0.8674129 7.8830543 11.549632 -8.652682 -3.9899523 2.9968386 6.984147 -3.2790754 4.9521966 1.5015413 13.315211 1.1012181 -5.5524597 1.255968 1.521724 5.3906527 10.023734 -15.579304 -4.652541 10.581927 -8.092469 0.44618416 0.954212 -0.8910637 -8.650149 2.2340364 -4.3211656 2.8791342 3.793089 9.483813 14.604008 -1.322158 -11.388738 4.459485 -3.9661396 -7.1722474 8.727708 0.35128754 3.3433924 10.411674 -4.581562 7.4756126 2.8046763 7.910095 -1.297482 2.4286802 -1.4299253 0.34216917 12.54994 3.9399867 -10.003542 -10.629634 1.8668462 2.3576407 -4.281652 1.0917062 7.552731 3.666379 -3.4286473 0.07533444 5.017118 9.125365 2.3511467 13.041425 -2.1763694 -0.941483 -0.4800975 3.4862444 3.0805266 6.4537654 5.8429055 1.7947216 -5.405597 0.23650737 3.3549178 2.6202955 1.9398781 -7.5980163 1.1487515 -1.3618783 1.4337336 -0.4067045 -5.216128 0.66062796 6.2594495 -10.267897 2.791114 -3.7453961 -4.747258 -4.8483334 7.7643347 -3.8149009 -3.6845148 7.8591886 -6.21075 4.8251677 -18.407759 3.3511794 -5.5623026 -0.9953992 -6.5930667 6.4844875 1.5631983 1.6807665 -4.273337 -4.9411626 1.8933343 0.51213473 11.679636 -1.6369736 -5.1397676 -1.2760562 -1.3155034 -2.74315 2.5156403 -2.5400875 2.0118256 4.056836 1.2742214 -0.63652265 -4.554458 9.995694 7.8451905 -0.5224986 -1.6770434 2.5331674 2.58838 -3.9822357 8.37311 -6.157463 -7.965568 -5.972486 3.3412628 -5.7776446 -1.9379145 -4.3137717 4.196638 1.3830093 2.6331296 -6.4498568 8.604086 -3.0191307 -6.097262 -3.2191858 2.2553227 3.7009215 -1.2272477 11.849122 -2.0654716 -1.7512919 6.9411535 -5.4093447 -6.7958474 1.869884 -3.952338 -2.1013696 8.515256 6.0136194 1.9771186 -2.8857925 6.7381616 6.9638615 8.400328 3.0155928 5.3630385 -0.3473709 3.901208 -4.790981 5.013881 0.49035847 3.5592146 4.07732	(13Z,16Z)-docosadienoate is a long-chain unsaturated fatty acid anion that is the conjugate base of (13Z,16Z)-docosadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a docosadienoate. It is a conjugate base of a (13Z,16Z)-docosadienoic acid.
132282540	2.827525 9.372633 -0.59880215 -3.335371 -3.0955372 -7.140731 -7.1731343 1.5330594 -7.063228 8.811776 8.365568 -4.7854877 2.2078118 5.7804427 3.4544816 -3.044033 5.060598 3.7439222 -12.7000675 4.350867 -4.593427 -6.8004594 -2.2553127 -6.5286355 -5.096571 6.3215365 3.1617813 11.480198 -2.1574454 -7.3550053 -1.5822808 -6.8411922 -2.6542633 6.1881595 12.469001 5.4991655 -0.41154352 7.388058 -2.2190247 3.84005 0.2811699 -4.6241784 2.638277 -1.5992861 -7.0546145 0.67287606 0.23808554 0.9621161 -2.305478 4.820643 8.98696 2.9052222 8.39071 4.3509536 2.6884642 -2.813001 -1.0232071 -0.5569152 -0.4964233 -4.194595 2.342534 -7.1818724 -1.9933432 7.80591 1.515157 -1.0758966 3.3188293 1.9333787 3.9168315 -8.649063 3.7683878 2.185277 -5.7082276 -0.32056153 -0.5682172 0.82096773 -4.15697 7.3169103 2.691627 2.2524176 -2.902603 -1.2216122 3.5009964 7.0639343 2.380542 -2.3567939 -0.45964798 -1.0660777 8.034068 -6.8884974 2.3832774 2.748788 6.550001 -2.1584823 -2.9535437 2.113555 -1.6696175 1.1993741 -1.1900141 -0.45733947 2.8672588 -2.1066136 -6.325523 -2.4620492 -1.7361504 3.6104934 -1.361001 -0.662765 2.218406 5.7433987 -6.358717 -2.2666502 -9.820757 -3.7400002 1.4891855 1.0303626 -4.2063313 4.57529 5.3360624 6.677207 10.547809 -0.5594705 -0.17915374 0.22292812 8.841562 -15.465903 9.625953 10.690034 -5.808313 8.018668 10.031339 -3.5018487 -5.0234475 1.4078625 8.151339 -1.8229226 3.6080105 0.8718249 9.244398 4.339403 -0.40626764 -0.5391023 1.6018585 6.973422 8.5284 -9.764671 -1.9521016 6.01937 -6.423421 -1.2763114 0.28952867 -3.6438322 -12.222838 1.9207267 -2.324732 -0.34640685 2.4438574 6.77908 10.198005 -4.1469193 -9.783529 6.1386304 -1.1493415 -5.7679534 6.926233 -1.2264696 3.9889185 7.55886 -5.5058436 3.5147684 -1.0852127 8.09846 0.5506423 2.1657076 0.18472454 0.11184338 8.538015 3.394498 -2.8393738 -2.681928 2.077652 3.2778864 -7.324117 -0.7922997 5.888668 0.06622164 -6.3923326 -0.27950102 4.02737 6.168407 3.7450285 9.051679 0.8974072 -1.4281769 0.99294674 5.0923376 7.3429213 3.67059 3.8917322 2.231084 -0.0028191805 -1.9584265 2.0549562 1.5446055 3.273951 -2.5743365 1.3024483 -6.380342 3.627526 -2.151308 -0.9890355 3.5335805 6.1787963 -7.91934 3.8637424 -2.2396643 -1.092214 -5.1379232 3.1017287 -4.8157563 -1.0486628 3.1712935 -4.283556 4.2440996 -12.34454 0.8950862 -5.9258404 -0.30409786 -4.071719 3.259819 4.582334 2.3389513 1.4146982 -4.9007726 2.2722611 -1.7806644 8.772433 -4.122056 -6.192658 -7.9130745 -2.8778071 -2.3054936 -0.37269825 -3.755416 1.4284632 2.0424504 -2.6629572 -0.1967487 -5.1396446 5.145606 8.542696 2.9494753 -2.3143287 4.087819 4.2096753 -3.3880353 10.45216 -2.2135754 -7.5653367 -4.4136453 3.2291532 -4.088705 -4.8645062 -3.5302405 -0.6726525 2.148789 6.7126913 -4.1580195 6.312766 -1.7993703 -3.6404579 -0.89573574 -0.6146718 2.0639582 1.4556384 8.477018 1.4221332 1.1531377 5.375418 -5.1606817 -7.2134924 4.188294 -1.7242645 3.3946912 7.105785 3.8877845 -1.9116919 -1.8403194 6.994082 6.2951727 2.5911489 1.2323916 6.52876 -2.273585 1.4252834 -2.6210685 3.7768962 0.5443637 1.1566008 2.5798	Prostaglandin J3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin J3.
6201	-1.5671936 3.6670365 -1.5552962 -1.0749816 0.6591376 -4.6789007 -4.5456963 2.666788 -4.094142 2.4042008 4.772658 -3.8360894 1.7273505 4.5913167 3.1008565 -1.5604267 2.1215444 1.0479717 -5.349816 2.388831 -3.3416715 -0.5422747 0.87365127 -3.487184 0.36080503 -0.94322765 -0.90092903 5.038659 -1.7895378 -2.810692 -1.0652609 -1.5990026 2.0333364 1.2726854 0.22677708 3.5014594 2.7794778 0.672148 0.1611127 0.9292548 -1.5098827 1.1844003 1.6069337 -2.6387374 -0.8603573 -0.69228244 6.150641 -2.8464272 -1.1020452 0.8416436 4.194778 0.1927588 1.727239 1.1186892 -2.0292003 -0.8162268 -3.758711 -3.1712513 -2.7863238 0.85941637 -1.0151494 0.9468936 -0.59528464 0.5724025 -1.4879707 1.9243096 -0.93664396 0.32085222 -0.12842728 -0.33768117 0.4939484 1.9016427 -0.4987356 0.8771895 -1.4293939 -0.4448794 -2.960615 4.139803 3.8531168 4.98457 2.0696192 -1.9485986 1.3946362 -0.97349215 -1.8646488 -0.8798747 0.12703425 -2.3658464 3.6049774 -1.5967554 -1.073056 -4.310922 -0.22828129 0.6003063 0.17437209 0.088011935 0.024565794 -0.31741583 -4.8770995 -0.050507966 -2.5998373 -2.3951619 -2.2873626 -1.4065977 1.2369777 0.42596418 0.46549448 -3.9784167 2.3384511 -0.5086681 -1.996139 -2.5834749 -3.0258684 -1.9348109 3.738657 -1.9455318 2.3124957 1.117703 0.4392919 3.6758544 0.732806 -0.65632653 -2.35343 -1.3190264 5.480409 -4.3519816 2.0164883 3.9097753 0.1129054 -0.398516 2.550313 0.7644958 -4.195396 -0.7798087 2.777069 2.3929856 -1.9699771 -5.056159 -0.60661215 3.5761952 -0.7165439 0.3156102 -0.24073952 2.7802827 5.693652 -2.9826536 -0.6679571 0.633596 -3.7273614 0.53651047 6.549128 -3.846957 -7.875613 0.91257334 -1.0247407 0.105243355 0.76886857 -1.3288932 0.36321345 -5.0322323 -0.19187655 -0.03279069 -1.6141881 -1.4937202 4.43169 -0.7978765 4.48187 2.1827319 -1.5411193 -3.073133 -0.6094303 -0.86375403 3.5053034 -0.71569586 2.2765157 -2.4645057 2.3233018 -1.5822896 -3.7410183 -0.16826758 5.3770537 -0.60120964 -3.911903 -1.3043247 2.180248 0.18944174 -5.0570254 0.7488781 -2.2131922 -0.6464569 5.2733073 -2.0242865 0.14599976 -1.0270118 -3.315037 -1.1741693 2.801829 -0.24372141 -0.9881347 -0.56032217 0.96701884 -6.386404 1.4195757 1.5342635 0.7005454 1.8468437 0.70695186 -1.530233 5.0989747 2.1981618 -0.7561523 4.780465 1.6142777 0.35468906 2.951728 0.09481463 -0.5732508 1.3006749 -0.67686915 -2.5005445 1.5989513 -4.70334 -5.2043486 -2.6814342 -3.465392 1.3080895 3.7499423 -1.2032726 0.77286744 -2.2045326 1.4210352 6.429081 1.9076524 -1.4508411 -1.8998982 -0.7868215 -2.4823241 0.08006131 1.1760664 -0.868393 -0.49194947 -3.3006854 -1.6316321 -0.26843092 -0.758937 -0.67727906 1.2020677 0.841889 -3.8524516 2.551967 1.0257645 4.162222 3.345648 -1.2072752 -2.9760315 -0.26950076 2.858584 -2.1346135 0.45395476 -4.068999 -1.0191933 -2.3301978 -3.6712227 1.5803106 -4.983969 -0.2337347 -0.8900282 0.52427495 0.8328632 3.5662239 1.3183062 -1.7640837 1.0208635 5.1405263 5.572515 -2.2599401 2.871448 4.8224726 0.8304746 -0.25893012 -5.526042 -4.625555 -3.3986564 5.4861183 2.185961 -2.1432314 3.2890072 -1.0716152 3.0246117 0.34730834 0.44491544 1.1076422 3.4874341 -0.8426548 1.388929 -1.5447458 0.49480617 0.08074246 0.62660575 2.1862898	2-naphthaldehyde is a naphthaldehyde that is naphthalene substituted by a formyl group at position 2. It has a role as a mouse metabolite.
129900396	2.604116 2.617031 -1.8226321 -2.1192248 -3.6097128 -1.3814836 -2.2577436 -0.0015351069 0.85922563 4.176562 2.2571015 -1.4431891 -0.5522478 5.0413733 0.26846737 -0.69124496 6.314539 -0.7928555 -3.6914945 1.4443318 -1.3764763 -5.6210637 -5.641926 -0.64849627 -3.521162 -0.66008264 0.5938368 6.8154364 0.20727968 -2.0635357 0.65463257 0.20620649 -0.17479572 1.9366156 4.5286255 0.028350027 -0.41319993 2.586345 -1.7703891 -1.0440414 -1.0662613 1.9670153 5.4727716 -1.4717404 0.61695987 -1.4440851 0.45507962 -1.4073528 -0.74448264 1.8973122 2.9912753 -2.5434906 2.0922787 0.6896205 0.9535124 4.571027 -1.054499 2.5579612 -0.021021813 0.27607653 3.0099113 -1.8054014 -2.1559508 5.701335 -1.4603221 -0.008338571 1.6039506 1.5714164 1.504602 0.036679883 -0.84687066 1.2787728 -2.763628 -0.7934349 2.232981 -2.109314 -2.633327 4.973156 2.7220855 2.3390088 -2.9900928 -1.1352133 0.531168 3.955279 1.5999123 -3.3941014 1.4128855 -2.588616 5.8497405 -2.684775 0.96589804 0.37537304 -1.3914368 1.6428235 -2.5269687 1.8837681 -0.338457 0.18258661 -1.1916337 -0.81854624 1.5241936 -5.547661 -4.884867 -0.6505686 2.9554472 2.2351682 -3.4998965 -3.377709 -1.2062256 3.4872932 -2.6222165 0.40034387 0.6099184 0.42324293 3.2138426 -3.1076665 -0.057534046 -1.0594121 2.9412136 3.9116518 0.5188801 1.4558159 -0.9521524 -1.2470963 3.2566607 -5.5715213 4.4850855 1.1475067 -1.9363004 3.8032217 1.0078849 0.619458 -6.153974 2.4274466 6.5859876 1.7930198 1.838195 2.557197 5.0256276 4.2986727 -2.265625 -1.229675 -1.1157719 3.3743792 0.37715036 -4.4984603 -2.4510317 2.01786 -3.19343 -0.4238091 -2.4454691 -0.24777429 -4.311849 2.1822038 2.2907176 -1.4836372 2.3326752 2.637367 2.3423164 -2.6324315 -3.0503826 1.590249 -2.296406 -3.6037822 -4.037314 -0.6579728 4.513413 2.6216323 -3.06297 -1.50034 -0.6642516 2.6698663 1.0060238 0.17455278 -1.9707252 -1.2541813 1.1810218 3.5760858 -0.35650164 2.3237724 -0.4996193 1.3062701 -4.3729715 -0.76258343 2.484906 -0.52239096 -4.1289005 1.3686612 1.2548705 0.7166345 3.0394607 3.2112641 1.7372916 -2.035124 0.6300171 0.2152443 4.340251 -0.39912304 1.2165139 2.081505 0.03329143 -0.88674045 1.8210843 4.148731 0.7232387 1.1288171 2.0472953 -1.1238365 1.3766958 2.288865 0.5277602 0.434375 -1.4167941 -3.3066223 1.601904 0.7552784 0.49147326 -2.2140727 0.043842077 1.5147517 2.113931 -0.13729191 -1.7273893 0.5539156 -1.8297997 -2.1607244 -0.5635154 0.88384044 -0.31706774 1.7153858 -0.039982438 0.06810242 3.2183533 -2.1228096 1.2358696 1.6842005 0.3353332 0.042443886 -1.5273744 -4.810502 -0.52860266 -0.8997332 -3.1353238 -0.31575263 -2.2252896 -1.3458725 -0.30975297 1.8161899 -1.4026328 -2.5931573 1.8080676 1.7893524 -0.14528877 1.3582938 0.0012564212 2.0518708 3.2780874 -2.4245446 1.2916013 -0.28074133 -3.3097427 -0.9462572 -2.523595 -0.5186604 -4.0940704 -1.0236568 1.0019984 -0.3546328 2.3984768 -0.50189567 -1.0796869 -1.1860225 -0.8825783 4.5071607 2.3627944 -2.2729056 -0.7181559 1.2527078 -1.8370703 -2.947961 -7.869577 -1.4248033 -1.9657054 1.8773308 -0.011199594 -4.417626 -4.8710084 -0.47562182 5.524806 2.552345 2.106021 -1.2111281 6.3324094 0.9080785 -2.5971425 -6.2941375 1.8148752 -1.4724536 1.3709906 3.6822155	(4R,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one is a (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has S configuration at position 7. It derives from a (1S,4R)-1-hydroxylimonen-2-one. It is an enantiomer of a (4S,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one.
25110930	-3.8612905 10.979305 -7.213324 -8.165778 0.26230198 -24.677738 -9.368654 7.563965 6.409239 3.1133833 18.607533 -17.537037 2.221846 26.08826 18.24854 1.4476416 19.24392 2.0289617 -37.283745 13.611399 -7.2952676 -23.284332 -1.4417708 -14.208087 1.140525 -3.6664538 1.4131746 25.789347 -5.247075 -6.762798 1.1717879 -6.392521 11.023077 14.159538 7.8218303 8.145047 1.2241751 8.620063 3.1514404 -6.1268773 -7.7050815 5.1160736 -1.8819978 -19.135635 4.5891566 -9.3069725 18.489765 -8.374451 5.103804 24.88554 17.862547 -0.35781574 10.791934 11.135302 0.70869523 8.238095 -21.592958 -6.106758 -7.647895 -2.692234 -4.9054966 -11.105141 -5.8054776 6.7772236 -4.9826093 -3.404347 8.607398 7.6212354 -3.780565 13.721146 9.5234995 -4.2469873 -2.4429004 5.4672365 -5.34774 -14.629107 -24.377598 27.453606 21.620419 21.906298 -2.6060772 -14.300253 -1.3362838 1.0074342 1.4119602 -7.0537896 -1.117964 -7.276922 26.984932 -9.355223 -3.6735744 -13.537738 -4.5891185 3.1494093 1.8819019 2.3962448 7.9051075 0.56359214 -14.413458 -3.565162 5.13124 -20.724155 -26.306684 -7.086312 17.396538 4.324402 -5.5591464 -11.729874 3.3723378 -6.331101 -10.488916 -4.4420056 -2.1719325 1.1475161 22.847824 -10.91493 -0.43069375 -4.7959237 10.318663 18.585835 11.303865 1.4653718 -17.398336 -10.824647 22.795643 -20.645088 18.62255 13.713084 -14.233039 7.954003 3.814099 4.768215 -25.030966 2.7052455 31.540625 17.93929 -3.8111742 -10.268987 14.402989 22.76631 -9.537737 -6.911619 -5.2797465 12.454157 25.688305 -18.597828 -7.2609835 5.1405797 -20.376062 1.9254206 24.013739 -5.7362633 -39.14549 8.631374 -7.04417 9.791091 23.608637 6.282735 0.8489755 -17.949648 -13.974577 2.4360294 -5.051865 -7.810318 18.185358 -11.293574 39.850933 14.548325 -12.4283495 -16.720985 -0.83505034 7.1555805 18.60432 -5.1719975 0.13929094 -2.1057286 11.833713 7.4379177 -9.879821 11.006165 5.8618546 -6.0719366 -29.239971 -8.921233 9.161618 -8.051489 -13.357449 6.3309817 1.1305958 5.998749 13.723914 1.6513369 4.204174 4.466743 -19.114573 -0.20356844 14.522877 -7.3110824 -1.6898718 -3.3796532 2.2245643 -23.052368 9.211088 15.030277 0.05324177 -2.860333 -0.26608133 -4.262886 13.67404 7.572248 -1.8983527 12.240231 -3.0417714 -7.5198503 5.5652246 3.3119674 -2.6244655 6.742479 2.9073734 -10.311402 6.220964 -18.093613 -13.369834 2.9309802 -15.813834 -7.2192116 10.558771 -4.4233074 5.9551673 -10.664656 13.632088 18.75523 7.1534452 -2.4658468 -10.349618 3.4953926 -2.268049 1.0913432 -3.3762422 -11.706483 -0.86685747 -15.1986 -14.04244 0.40141195 9.126674 -7.22721 6.8624935 -2.8493884 -4.7847385 2.7383292 8.066406 18.5544 3.028949 4.2499614 -7.603527 -0.36158955 5.0025163 -20.149939 1.6805973 -8.312346 -2.5679076 -16.607948 -10.690986 5.620397 -17.118464 -2.1676753 1.5178732 5.6085763 7.1861434 10.525967 9.91398 -5.5690994 0.7911396 28.76444 25.789349 -4.057251 11.114307 9.219566 5.282251 -0.7633658 -25.52089 -17.697294 -12.17842 16.482325 18.821114 -18.725906 3.4797022 -5.3522377 19.578995 2.8710341 3.4648144 1.0045457 23.1729 -2.8276567 5.3747315 -19.45552 11.043168 -11.798858 8.942499 10.980394	Hyemaloside C is a beta-D-glucoside compound having a a hexahydroxydiphenoyl (HHDP) group bridging over positions 4 and 6, galloyl groups at positions 2 and 3 and a 4-hydroxyphenyl substituent at the 1-position. Isolated from Eugenia hyemalis, it exhibits inhibitory activity against HIV-1. It has a role as a metabolite and an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It is a beta-D-glucoside and a gallate ester. It derives from a hydroquinone O-beta-D-glucopyranoside.
75982	0.1062202 1.4970059 -0.77250826 -0.57246226 3.2756143 -0.8048961 -1.8899674 1.8858018 -0.9211905 1.049881 -0.06031961 -1.6034294 -1.8771529 -0.47400936 -2.2671168 0.13444719 -0.29834202 0.2537401 -3.7275944 0.31471458 -1.6445503 -1.298 -2.1238434 -2.8805938 -0.34308696 1.48574 -1.1068379 2.4231436 -1.1919405 -1.1512463 0.5659499 -0.26868096 0.35260555 1.7932394 1.5310057 0.1822149 -1.9063044 3.6481833 -0.982705 0.46367908 -0.7512224 -1.5456399 -1.0475916 0.02591993 -3.2439144 0.0392794 -0.607007 1.3637359 0.1212005 2.4173713 -0.50765777 -0.43787032 0.732079 0.058178306 -0.46097875 -1.3560498 1.913516 -0.95947593 -0.280034 -3.3206923 -1.6329999 -0.09126532 3.499754 2.0093231 0.10591655 0.46072614 0.7982421 -0.37307805 -0.17258996 1.705908 0.5114441 1.6341168 -1.8711203 0.92577773 -1.4404504 0.452888 -1.1874286 2.5377307 1.1627713 1.8401202 -2.648942 -0.71824163 -0.7002458 1.4912884 0.4286921 -0.74476653 0.743048 1.9713566 5.5008388 -0.4703 -1.340191 1.1670358 -1.1107435 0.26053697 -2.1210678 -0.89920324 -0.16911724 -1.4432929 1.8747895 2.9116848 1.3425323 1.9294354 -0.27989683 -0.83047724 -0.4491958 -0.30162597 1.9811685 -0.8766062 0.7526521 3.3742018 -3.0460033 0.018094495 -2.9432368 0.34356242 1.931934 -1.4962857 0.2099207 -0.05373098 0.32860732 2.5663128 2.002649 0.6589216 -3.891986 0.3233179 -0.32225233 -4.2149787 3.7817802 2.2112591 0.06884928 2.4870164 4.0274405 -2.3703482 -0.27221355 3.756112 2.1904979 0.6818165 -0.60483515 0.9412596 4.5079 1.6121594 -1.4609765 0.6185122 0.57778215 1.5986978 2.8660593 -3.5102565 -2.7077038 5.694801 -4.760578 1.2835339 2.3906226 1.9524833 0.64001215 0.28370747 -2.4515111 2.5375774 4.2465644 3.045496 3.4749575 -0.82612026 -2.5060484 -0.9287074 -3.26532 -1.7222549 2.2260802 -1.1937113 2.9619963 1.2905431 -1.1060463 1.5709027 2.1047301 1.4679291 0.95058775 -2.0132723 0.20923519 -1.830426 4.2993083 1.536756 -3.7758267 -4.1718235 0.5662231 -0.17996578 -1.1866072 -2.023528 2.9424121 2.19556 0.98052704 -0.32962868 1.0378798 0.92650086 2.9422963 2.7218034 -0.55702823 -0.28391135 -1.7439886 0.84782696 -1.3130158 2.1466136 1.0787296 -0.02229841 -2.919568 -1.6738064 1.3339192 1.5516094 1.1716895 -0.5742694 -1.3574523 0.7446405 -1.3037877 0.86108625 -1.8223054 -0.5993359 0.033922613 -2.3359218 -0.38391984 1.258093 -1.5142565 -0.5413797 0.17101085 0.5551682 0.45729578 0.73480964 -0.48186922 1.7596165 -4.5705385 -1.671706 -2.0276623 -0.5463892 -0.6890627 0.17367934 -0.49283344 1.0709488 -2.0083401 -0.45648658 0.003451623 2.2162638 3.6771467 0.44586346 -0.11901094 0.3922139 1.0305977 0.7985507 1.0380163 0.7471329 2.2716398 -0.98438215 1.1855453 -0.16673353 0.07152241 1.3348043 1.6520793 -0.01735546 0.82249546 0.2823813 -0.111533225 -0.7168985 0.8894463 -5.1001453 0.32430375 -0.64268297 1.2636256 -1.4346304 -0.014603252 -1.4429457 4.4110584 -0.9509118 1.4825678 0.23860104 0.8445561 -0.6509166 -1.9117644 1.2338489 2.164578 -1.093648 2.9525595 2.664238 -0.7843787 -3.234612 -0.10910338 0.8467866 0.17237219 -3.263508 -1.0086626 -2.1607935 3.6202044 -1.7839388 1.00414 0.1504037 0.8602493 -0.13047503 1.441179 0.03622482 2.6158125 -0.49734628 2.34062 -3.2895892 -0.0136912465 1.0745854 -0.3631954 2.1401026	Diamino-poly(ethylene glycol) is a poly(ethylene glycol) terminated with -NH2 groups. It is a poly(ethylene glycol) derivative and a primary amino compound.
70698063	6.004804 6.4615083 -6.379467 -1.9392016 -4.5083146 -1.9533697 -9.462593 1.6899458 0.65954554 7.97436 1.408006 -4.3875537 2.6939962 16.124517 3.031067 -1.1335374 8.159705 -1.7243795 -5.029117 6.697047 -4.9916964 -6.5591483 -8.5624 -3.0150592 -4.5408664 0.86370665 0.33525443 12.359717 -0.56093967 -3.584751 1.0157079 -1.695469 0.899831 4.62277 6.942271 1.1289222 2.3407984 2.8221846 -3.4524808 0.96329373 -2.5762048 3.201297 10.393026 -1.1091661 1.3606255 -6.141887 4.497195 -6.2585955 -1.9933578 3.4426777 7.437847 -4.993505 4.1992016 0.98398167 2.4197571 3.7679238 -0.73006994 -0.21120054 -0.93491733 1.4915998 3.0668757 -4.9088135 -5.2679787 5.359211 -1.2309372 0.7694887 -0.5829619 6.332593 -0.34228045 -0.4836688 2.0503 3.2703743 -2.7657602 -4.404307 3.0607853 -3.9962013 -4.1181602 7.886782 7.755711 6.77882 -3.0814943 -1.9018801 4.1375604 5.8898616 2.4030643 -4.865774 2.2145665 -5.1884613 12.63248 -6.6258783 -0.5972604 0.3426595 -0.8637398 2.2192292 -3.4233806 2.817984 -0.5555734 0.21556729 -4.8418565 -1.2866167 0.30158052 -10.397912 -8.027772 -0.62063885 5.5490117 0.4060551 -2.8960557 -5.786616 -1.5304506 1.9728997 -2.6032727 0.32781324 -1.2902186 -0.17216694 5.4269876 -3.1676261 2.2481902 -1.841953 6.1982307 5.638449 2.848074 0.544091 -1.5293103 -3.2551556 5.711398 -8.848181 7.713563 1.9234838 -2.1846511 6.8476133 6.448264 3.502 -10.124414 1.3042741 9.79373 3.7847373 2.2407422 4.0964828 5.579954 9.172288 -3.4382925 -1.687179 -3.1532934 4.8438663 1.5757293 -6.3845086 -1.9437299 2.0751662 -5.4912496 1.0478334 -1.7854303 -4.4514284 -10.016394 2.8989174 2.2248063 -3.6160972 4.8883953 3.880262 0.5462027 -4.2025704 -4.172651 2.0790162 -5.055433 -4.5473175 -2.546167 -2.075605 3.0294485 2.691967 -3.821513 -3.0040255 -2.247586 1.3930453 3.0498283 2.016492 -0.60011464 -2.038552 -1.3031256 6.0011945 1.5164416 3.8955495 4.4829836 3.3682852 -4.0769224 -3.520655 3.8626654 -4.188087 -8.048584 3.4001935 0.24809751 2.5513456 4.9759955 3.022561 2.470362 -1.5907749 -2.9458456 -0.6613762 3.5037532 -2.535512 1.8025124 2.5839458 1.5545645 -6.7679133 3.440223 6.4451046 0.28511572 2.6946466 3.1270483 -4.8523593 4.630772 5.091343 1.6265032 2.9802423 -0.692261 -1.5548908 0.75995046 2.142794 -0.799943 -2.188878 -0.21336246 -3.4229486 2.8386545 -3.9767394 -3.9073002 1.0050411 -4.264283 -4.304828 1.3244543 -0.77937376 -0.48577058 -1.6991454 2.2711542 2.0722136 7.4965134 -6.564383 3.706236 2.3777118 1.9609925 -0.028670572 1.4946276 -5.607464 -4.2987294 -4.6201077 -4.6886992 0.40462068 -3.664097 -2.9004464 2.5747814 2.4628236 -1.8790635 -5.6899896 0.8666153 5.942415 1.3439693 1.311484 0.44158912 2.8332052 6.434374 -3.7002769 2.303975 -1.9405972 -5.667101 0.38766843 -6.885731 -2.1691961 -10.13861 -2.7627778 0.8025334 -1.2401693 -0.29555616 3.2943864 -1.0446599 0.68455553 -1.9512876 7.3523097 0.9775892 -9.009292 2.576245 3.4892228 -0.9659288 -4.1393323 -11.426072 -1.855587 -2.4482515 4.070624 2.080442 -8.078404 -6.024117 0.31793457 3.4677758 2.5865157 -1.573055 0.31519005 7.8396606 0.57307017 -2.839387 -9.673907 4.7853646 -2.681312 -3.7336361 6.3965898	Rel-(+)-(10R)-cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide is a cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone and a macrocycle.
22094	-1.9085252 5.6635127 -1.5976151 -3.6893463 -0.9198605 -7.265255 -8.669702 1.1082056 -4.3670373 1.9513904 6.2114844 -4.9247794 2.585247 5.4824 0.9923813 1.2483339 2.8816347 1.0066115 -11.432244 4.507954 -6.7733917 -1.5717736 2.5883698 -8.761411 -1.5865906 -2.2731545 -1.8477509 10.449801 -2.6049705 -4.1968765 -1.5171328 -2.5105648 3.9305162 5.134273 0.80693007 6.077451 5.230834 1.6015506 -0.12314731 1.054868 -3.5119917 0.6887061 3.2223094 -5.8764157 -4.881334 -5.064982 8.972554 -5.9634185 -1.2849724 2.6371214 7.237931 2.114439 5.8856473 0.9759309 -0.10394974 1.4555161 -2.7522423 -4.1125145 -4.9989533 -0.3618636 -1.2787381 -1.1902726 0.56968266 5.782148 -1.0017118 3.0493898 1.0562181 1.2966263 -0.5953878 2.6516232 -0.011978105 6.889324 -1.620621 1.9906658 -2.3819253 -0.34774816 -2.7679129 4.7169414 7.504524 6.695908 2.7220256 -2.1161869 1.4651381 -1.0729783 -1.3778439 -3.1488228 1.861627 1.2281985 9.939408 -1.0329463 -2.214557 -8.787163 0.23568311 3.6563904 1.063472 3.3889225 -0.5866673 1.5527697 -7.399267 1.105942 -0.1210324 -1.8365366 -4.4162593 -2.6284237 1.0821862 1.0062809 -1.9374942 -1.7683284 1.2588395 4.7587633 -3.1258104 -7.5160694 -5.25099 -4.0606184 3.8764744 -1.8014935 3.4960306 3.2755234 -1.3716404 3.1452155 0.33095086 -4.3011518 -3.9328651 -2.517097 4.6017203 -5.310709 5.5307126 6.4973993 1.234972 2.6919525 5.762538 -2.3159246 -9.6391735 4.208712 4.981547 4.160285 -2.6064522 -1.7179406 2.3055325 1.5587646 -2.2766507 0.24892685 0.34260064 1.4158636 8.806852 -11.114706 -3.1856155 3.9443362 -6.436683 1.3444294 6.8564115 -6.8169227 -8.5942 3.04193 0.20413174 -0.04890093 2.2255898 0.40717596 0.21141231 -5.16166 0.63835746 -1.0050303 -5.2781777 -3.5224514 1.0478652 -2.742805 13.27485 5.9028254 -4.1848354 -2.905093 -0.8880028 0.79325575 6.088674 -0.080958694 4.6478963 -6.462614 4.99216 -1.1359432 -7.691871 -1.1659209 8.138862 -0.14382759 -4.3669367 -1.2653265 4.57891 1.4173139 -8.396458 4.022047 -2.752576 0.76457953 9.9942665 0.53332955 0.4470753 -3.939551 -2.2309637 -1.7836921 4.2533135 -2.3217933 -1.2851795 -0.6023881 1.3791418 -8.973922 3.6454616 2.4592817 1.4863898 1.9080747 0.32839963 -2.1790528 7.0276537 2.3431706 -2.164314 5.5135207 1.8278136 2.2204335 3.732415 3.5074558 -4.508663 2.754809 0.9693437 -1.0755596 4.6793003 -9.654198 -7.3165193 -2.6578982 -7.8253307 0.5980774 4.5022655 -2.7593849 2.0959516 -1.5032519 5.681139 11.410031 2.4213412 -2.1709483 -0.97060823 1.383192 0.9244784 1.279235 -1.2716525 1.0298158 -0.035725266 -2.925022 -0.2628478 1.9811227 -2.6278074 -1.7815535 3.873626 0.8865429 -6.6461196 1.2501024 2.1148262 6.898112 4.708324 -2.1030588 -6.1886454 -0.8636838 3.4437618 -2.0623088 0.7209145 -3.0536876 -1.5306 2.19211 -4.638677 2.6276221 -5.315078 -2.042915 -1.7874213 0.37219232 0.8241306 3.7425392 2.762959 -4.2584286 0.55855095 7.5138693 11.499115 -6.069358 1.915926 5.9736924 -2.5432024 -0.79905474 -9.610418 -7.150046 -6.6969123 6.348086 0.88858134 0.5127863 3.5317671 -4.143394 2.7519453 -0.75663847 2.6848834 4.1483536 6.409538 -6.8337393 2.7852864 -4.5842547 0.3251555 4.3669972 0.9315264 2.348844	Chloropropylate is an organochlorine acaricide, a member of monochlorobenzenes, a tertiary alcohol and an isopropyl ester. It has a role as a bridged diphenyl acaricide. It derives from a 4,4'-dichlorobenzilic acid.
160514	-3.072413 8.607995 4.6018186 -3.558047 -2.536966 -15.359206 -1.779001 0.2808242 4.454828 1.8629285 2.556357 -7.193467 -7.004597 5.825366 1.4057863 -0.2891566 1.5330561 -5.2447824 -18.966915 8.29869 -7.0344615 -10.121093 -6.1063447 -5.632857 -5.9957204 3.08533 2.1495094 4.75714 0.27507132 -6.68942 2.843761 -4.3521304 -0.6792141 6.5353312 12.355244 2.8714743 -4.3811264 7.8594837 -1.5281141 1.1921136 -7.5167317 -0.49244803 -2.7195678 -1.1836817 -3.5991025 0.72773397 -0.5678729 6.5965223 -1.4855716 14.883979 6.470712 -0.13440324 6.0341077 0.68778944 8.560322 0.0384423 1.2447863 6.892527 -2.9633172 -3.3511775 0.74911606 -7.9062524 4.8130226 6.4327154 -3.830741 -0.30572593 4.8801217 2.0979674 -2.53573 -3.537893 0.6595293 6.258188 -5.3434997 2.451703 -2.6501992 -2.5465415 -8.974493 7.666859 -0.6906166 2.9361353 -6.6205015 -5.1550994 -1.855745 2.9114327 4.4517612 -3.9818916 7.6217523 4.3039365 9.499289 -1.4621596 -0.6814923 -4.14747 -0.752598 1.5505383 1.7903322 1.4383409 2.6647696 4.1180625 -2.1675072 -0.81067246 7.2652793 0.35826176 -8.657516 -3.8193107 4.3622603 -0.8032454 -3.1556501 6.6906857 0.7658694 1.34793 -4.632248 -0.84902215 -0.19972636 -2.642505 9.408937 -6.299386 -5.4052043 4.5067353 6.406903 6.2693324 6.330762 4.2604527 -10.541217 -1.0239176 2.6590004 -10.428364 10.06393 9.243521 -8.546407 4.2181706 1.8784618 4.420183 -7.538213 8.7322235 14.545188 0.5413876 0.9934222 -1.7343259 14.178887 5.6169615 -7.2965317 -0.28881902 3.0272534 4.5536 16.090353 -8.206078 -4.2891684 10.035591 -7.576246 2.1362429 5.6592145 2.0763912 -10.472955 3.7569935 1.1581769 4.36292 11.184499 7.7538004 13.534907 -3.9060943 -10.754893 0.3249239 -4.557067 -3.514685 3.9671564 -0.27237245 19.010498 2.337624 -4.0143127 3.8528461 3.6102812 9.3571205 5.175393 -3.590424 -4.1390705 1.6215229 11.968589 10.769318 -4.2532873 -5.8698444 -6.988998 -0.6284832 -8.504152 2.811708 2.8250782 -1.8637605 3.477797 -3.8241868 4.6246524 1.822106 5.5912356 5.8863873 0.7912234 1.5940765 1.4910748 5.33006 2.5325322 2.4940913 1.001138 -0.29283115 1.3706658 1.9931031 5.3320966 7.321625 6.06516 -1.3328557 -3.4601393 -0.029441416 1.0915805 3.9846075 4.9414773 -2.235922 -4.6160297 -0.7707199 -4.397511 6.0814795 -3.1330965 1.6359713 6.2781825 -5.530035 -2.1706765 -0.70695364 0.86631024 7.492876 -5.645208 -5.0061216 -6.597892 3.5127208 -0.58346814 5.136068 1.5687888 2.171326 0.12071206 1.9883398 1.1111376 -3.4653158 6.987329 1.1943214 -10.400425 -4.2824035 -2.3567874 -2.480228 0.4516136 -2.8381639 10.052598 3.0852463 -2.9344056 -4.502346 -2.5950925 1.1843787 4.775815 3.336419 -2.5353541 5.30924 4.916021 1.2810183 1.4137824 -8.64378 -4.4929886 4.3907123 -2.3293123 -4.6682353 2.4361155 -0.2580288 1.7934849 -0.9025709 5.722377 1.6804687 7.401134 -3.835893 1.8362323 -0.096651435 -4.192497 -0.9989494 12.727481 13.066736 -1.4126104 -6.4550767 3.8100321 3.1718984 -0.0753013 -0.53138334 1.2568305 0.88783926 10.6373205 -4.3849607 -4.968832 -0.9188831 9.648963 3.5930448 3.7386284 -3.5828135 13.3604 -6.6177783 1.1306908 -11.78038 -3.8321054 -1.6920005 6.115168 3.8161871	Cellobiotol is a glycosyl alditol consisting of beta-D-glucopyranose and D-glucitol residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a D-glucitol.
256737	3.2205765 4.6486454 -1.3202418 -1.5884755 -1.2027977 -6.535623 -4.601953 0.024180561 1.344948 4.690889 5.224235 -5.215151 -0.9941713 10.303137 3.3921983 2.10077 7.3806086 -1.2154862 -9.504686 5.8825407 -4.931522 -6.7733746 -4.6686954 -3.464569 -4.2440248 2.6370363 0.36131838 10.846368 0.15884365 -2.9715366 1.4058938 0.51816905 1.946273 4.8591905 6.808213 -0.5557761 -0.3223409 3.5915215 -2.4674006 -1.4328718 -6.499881 1.9317192 6.3436265 -1.9565141 0.8162159 -2.8128197 4.394175 -2.2525215 -1.1383444 6.260096 4.070619 -3.4744594 3.9151852 -0.6671817 1.7076429 4.683858 -3.0811152 3.7287557 -2.3136277 0.58996665 1.3653985 -3.0450375 -2.8214998 6.1754894 -1.8894401 -2.7583034 0.7898428 3.4860284 0.19061881 -2.7722142 -1.9766669 3.357715 -2.1851897 0.42694017 2.9418774 -5.246865 -5.4361663 8.645052 5.351143 4.391596 -1.1761963 -3.2587082 -1.129559 3.3880558 1.3214866 -5.2728596 3.489908 -3.8440526 9.936748 -4.038764 2.943717 -4.112775 -3.0577157 1.3220048 -1.2118173 2.2839847 0.08001639 0.91703254 -4.447961 -2.276712 1.5513948 -7.337562 -8.156982 -0.34412843 7.87608 3.3459918 -5.0527115 -5.8401966 -2.654385 4.6891603 -6.054946 -0.09777306 4.70772 -0.98471403 8.376804 -6.799034 0.9930889 0.20260859 4.3976846 6.096975 2.5454159 1.8192601 -4.964965 -3.1102998 7.809794 -9.327108 6.9198036 4.7965093 -4.761256 5.12312 1.545037 2.105682 -9.055422 1.627001 9.054623 4.5253673 3.5435517 0.04933042 5.1974525 7.0537195 -4.9451737 0.6946469 1.1878419 3.4588957 4.407368 -3.4529045 -4.795209 3.74448 -5.673076 2.0900295 2.1812208 -1.3443304 -7.7621584 1.2399504 1.1029204 0.14797199 7.2573576 2.0520658 3.872226 -5.5802355 -6.1621103 0.4960907 -5.216682 -2.4037986 -4.404079 -2.256401 10.077725 3.0640783 -4.107582 -3.6039493 -0.8606844 2.4445357 3.5818343 -0.2135042 -1.0156103 -2.201574 1.0986547 4.962198 -2.9231157 4.1393266 0.083678916 2.5016932 -7.8010545 -0.6827248 4.520268 -1.718072 -1.6213841 -1.8873662 -0.09935509 1.7778566 6.2519107 2.6466718 2.8179162 -2.7983122 -1.0857538 1.9620937 4.6033435 -0.58004296 0.8563234 2.0828228 5.114972 -2.5078833 4.486646 4.229851 4.0890403 2.862234 0.6344558 -0.6486142 2.1066234 4.730023 0.3922916 1.8101026 -3.3720376 -3.1121788 2.2070239 3.3885157 0.04678726 -1.3842698 -1.1409528 -1.749065 4.012983 -7.721293 -4.016735 0.2312746 -1.1320453 -5.4508147 -0.79477906 -0.8488585 0.78424656 0.30934104 2.0424402 2.1918137 4.264435 0.42860782 -1.5994723 2.3017395 1.7399337 1.7591494 -1.3456893 -4.98855 -4.0772347 -4.0840864 -4.3735647 2.391869 -1.93122 -1.4677287 1.0726388 2.5647552 -1.7412076 -3.0801811 1.8173394 3.918297 -1.1105233 2.9703853 -0.24097879 4.467141 4.055206 -5.7293596 -0.39719242 -0.16674848 -5.1446414 -0.3018974 -3.8970728 1.0702024 -7.081677 -3.7903833 0.70229226 -1.415709 3.7460394 1.8120825 -0.05386612 -1.5073042 -2.5584521 6.792746 8.974098 -1.4796736 0.86509675 -0.047730334 -1.1456454 -3.2360866 -6.879035 -6.9804792 -1.0335069 2.829667 1.9539986 -7.604272 -5.3776803 -2.4734955 8.060876 3.0575807 -0.47521782 -2.434468 10.618687 0.13694414 -1.0025488 -8.349207 2.2851784 -3.770997 2.379292 4.4578953	17-epiestriol is a 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 17 has been epimersied from beta- to alpha- configuration. It is a metabolite of estradiol and a selective estrogen receptor beta (ER-beta) agonist. It has a role as an estrogen receptor agonist, a human urinary metabolite and an estrogen. It is a 16alpha-hydroxy steroid, a 17alpha-hydroxy steroid and a 3-hydroxy steroid. It derives from a hydride of an estrane.
92503	-1.2274586 3.265864 -2.1817045 -2.4488883 0.86647606 -7.077237 -5.8701224 1.4847741 -1.8812762 2.0279827 6.4620023 -6.6947703 1.1253004 10.637753 5.701075 0.77838767 4.456987 0.82417536 -9.205721 5.6285267 -3.204501 -3.8711135 -1.1976062 -5.967564 0.42105448 -0.10727908 -1.6973078 9.113989 -1.3907299 -1.3766335 2.2852457 -1.4631605 4.5433326 4.859711 0.60178185 2.175972 0.60091287 2.486756 -1.2726268 -3.2813592 -3.8723037 2.7511683 2.4209235 -4.555406 2.2426386 -5.289961 7.552493 -4.46253 0.46660686 5.7432323 5.131897 -1.8683162 3.4355495 2.7081075 -1.4692317 2.85797 -5.3440003 -2.1727655 -3.3327966 -0.6604505 -2.5135224 -1.6692793 -3.4977548 3.046124 0.13610926 -2.7680354 0.9385434 0.7992235 -1.0412917 2.5364015 1.3675188 1.0303428 0.73208046 1.18553 -0.5943239 -3.753635 -6.9610667 9.080005 7.13205 4.970231 1.2071187 -3.3240824 -0.109209985 0.025081508 0.36879852 -2.888944 -0.004751444 -4.925394 10.064908 -3.8832874 -0.9595404 -5.771234 -1.653125 -0.20341243 0.38932097 1.3605862 0.10915727 0.6589621 -4.865053 -0.7659935 0.124033235 -7.2230635 -7.321258 -2.7457433 6.205586 3.1382017 -1.8666664 -5.8389044 1.4165123 1.4042358 -3.418288 -3.0164983 -1.3460138 -1.4307792 8.168564 -5.1035028 1.815723 -0.3564265 2.9554582 5.1869984 2.6037638 1.053995 -3.6862414 -0.9992609 8.634007 -7.8733764 4.707255 5.836179 -3.2788851 1.8114394 1.468889 1.6063262 -7.540993 -0.7052804 8.55376 5.892248 -0.46860367 -2.110957 2.485607 5.975648 -2.7510889 -0.52229106 -0.6290432 3.407577 6.6809206 -5.8673754 -1.8077058 0.2096955 -6.477585 2.4963622 6.1570315 -3.3122444 -10.606513 2.2431557 -2.0119884 1.928993 5.5766006 -0.5039923 0.10694322 -7.01801 -3.7239742 -0.90029395 -1.9492279 -2.7921925 4.952429 -2.901348 9.606189 4.2371383 -2.1446154 -5.1114545 -0.7927275 0.91069233 5.2949295 -2.268973 1.1692134 -2.4945855 2.2853565 1.7268716 -4.631334 3.486573 3.9227788 -0.38439494 -7.538659 -2.2447925 4.244825 -1.3351831 -3.9295757 0.6156578 -0.9839677 2.1053853 4.650354 -2.3573725 0.6635732 -0.13308439 -6.0592875 -0.63719666 4.018553 -2.2238617 -0.16792844 -0.6389034 3.428206 -6.4739103 2.9686666 3.147092 1.257145 0.09212766 -1.9124856 -1.1369174 3.931027 2.6988697 -1.1138122 4.564469 0.521046 -1.6757363 4.16297 2.348319 -0.55379075 1.9696318 -1.7037909 -3.1651444 4.654536 -7.9939666 -5.79777 -2.1505997 -4.948568 -2.286983 4.7865877 -1.9405922 0.2134932 -3.8372474 3.541094 6.927947 3.1416464 -1.927269 -2.3965755 1.8210982 -3.0823176 2.2818115 -0.81849927 -2.7646368 -0.053232335 -5.8859744 -4.1843143 0.73897743 -0.05888832 -2.1838477 3.4467788 0.0007409975 -2.6131227 0.42225128 0.8983968 6.475287 3.5437484 1.4236484 -3.7020998 -0.3567814 3.2746851 -5.765897 -0.4415707 -4.8239217 -2.1398678 -4.1819863 -5.0260262 3.122584 -8.680241 -1.8242198 -1.7385242 1.0708183 1.1122746 4.765873 1.7223394 -3.3244908 0.022232682 8.724119 9.219951 -4.716812 3.6254458 4.7845426 0.29330578 -0.8502386 -9.271066 -7.0448585 -5.27636 6.6922736 4.660818 -5.6288652 2.1421084 -1.5120153 7.038287 0.99964345 0.65283394 0.81634754 7.7070804 -1.495281 1.8138014 -5.4332776 1.8190601 -3.564249 1.8400866 5.292137	Vestitol is a member of the class of hydroxyisoflavans that is isoflavan substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'. Isolated from Glycyrrhiza uralensis, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent, a plant metabolite and a phytoalexin. It is an aromatic ether, a member of hydroxyisoflavans and a methoxyisoflavan.
54584962	1.508268 6.0426817 -2.4661002 -2.0841181 -3.6958966 -7.667312 -6.7682514 0.967173 -2.995982 5.247216 9.181386 -5.2286057 2.4976516 12.977434 5.6759477 -1.5119377 10.510145 1.485169 -12.434352 5.4284973 -3.2996364 -4.736776 0.39076352 -7.1745706 -3.993367 -1.6931016 2.1135473 13.881288 -2.944509 -2.0863318 0.124401286 -0.83548933 4.907136 6.537487 4.1784286 4.7423663 5.508444 1.479976 -1.2657567 -1.5385847 -1.1889603 2.8916724 2.0140836 -7.1754675 0.8370408 -5.2876124 9.079498 -6.870181 0.8082088 3.4003372 7.2312627 -0.5586851 5.2060013 2.8159695 -1.2696347 4.831622 -5.22204 -3.490632 -3.474904 -2.350116 0.81802726 -2.5113826 -2.9876401 6.550056 0.2465978 -2.21958 1.998546 3.1390448 0.9123923 1.2512531 1.6977832 2.698453 -3.494537 2.247063 0.62490475 -2.4398692 -8.365323 10.813471 8.169756 7.2147202 0.77586895 -2.7525601 1.7378709 1.5421895 -0.34957027 -3.637108 -1.4594581 -5.811527 10.778409 -3.6858647 -1.5627775 -6.7546377 1.6606891 1.2022163 0.6548014 3.8749747 1.585794 2.5420594 -3.5358934 0.27338406 0.61964804 -7.997847 -5.9479938 -2.557544 3.793205 3.521283 -2.2391276 -3.646671 4.4415298 1.1657069 -4.692464 -4.151657 -5.993896 -5.094507 5.7361183 -3.926332 0.41224688 -0.12170868 2.3279622 6.8537245 4.0656576 -0.6150262 -2.3346415 -1.8395745 8.154479 -10.496838 6.8548093 5.1923375 -4.250575 5.51599 3.4578319 -0.6950891 -9.563075 0.7420144 9.671065 4.3920555 -1.2398182 -1.8307071 2.2120242 8.283946 -5.2670717 -1.3120127 -0.44733983 5.8999653 9.865267 -9.681708 -3.7077446 1.9123533 -7.6480327 2.0631151 6.850248 -5.9248915 -15.939937 5.7811074 -1.7344099 0.78003246 2.6040616 1.331072 1.763749 -8.462144 -3.5808156 3.036892 -2.5517888 -4.190471 4.3252897 -0.31145838 10.816478 7.8122954 -3.7985477 -6.569785 -0.4606306 4.123149 5.2038994 -1.2740988 1.8904237 -3.3087602 4.7631245 3.0031042 -4.4648886 4.173568 7.009677 -2.7264888 -8.500744 -3.5543523 3.118059 -2.4365418 -6.760503 1.9639741 -0.57433844 0.93267053 2.924083 -0.6522007 2.5271823 -2.023878 -2.240666 1.9121168 5.6350203 -5.11056 0.43510354 1.4958597 3.2983103 -7.6515737 3.1084316 3.7739031 -0.14502782 1.5852011 -1.5731616 -4.542984 6.9851003 1.3236203 0.84944624 7.292512 0.60083973 -2.0202718 4.2218637 1.6073786 0.18776491 2.74028 0.7220458 -1.3782971 4.601399 -8.366067 -5.0403647 -0.62782997 -7.050028 -2.7704794 5.229667 -1.876522 2.3001118 -2.8682108 5.4002004 9.184823 5.0367985 -1.7495781 -2.6560557 -1.3412839 -3.2805045 -0.2772001 0.014818648 -5.9324565 -1.2646116 -5.306844 -4.2611413 -1.663365 0.9346451 0.7100233 1.1921887 -0.2873372 -3.3973284 0.96789396 1.5984013 9.760333 4.4990125 0.88784456 -4.0482497 -1.132622 4.206582 -5.7560306 0.064729 -3.6790226 -2.616976 -3.4056737 -6.5538955 0.9263136 -7.6948605 0.17192808 1.1677938 0.6777042 1.5990953 4.988118 2.946265 -4.1544914 1.8437127 8.850318 7.886622 -2.9848037 2.7740226 7.2343917 1.2610602 -1.4442351 -14.555291 -4.631223 -9.4882145 7.6680756 5.494606 -4.8668747 1.3132128 -1.8698924 9.148743 2.6254387 1.3312278 1.4081398 10.005708 -2.1137252 0.89567006 -6.6599774 2.2040308 1.0704606 1.9301764 5.6069326	Tephrocandidin A is a monomethoxyflavanone that is (2S)-flavanone substituted by a methoxy group at position 5, a hydroxy group at position 7 and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 8. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a metabolite and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and a tertiary alcohol. It derives from a (2S)-flavanone.
122391354	7.779092 4.9767785 -1.0352588 -4.385344 -4.53905 -9.270114 -5.537625 1.3539002 1.6421773 9.964144 9.076787 -7.7567 -2.9236329 9.356942 1.7958688 -2.3298986 7.959605 -3.3564124 -10.436591 8.150165 -11.809114 -8.917802 -9.944995 -3.6973124 -10.52769 2.5637748 2.5121567 17.87174 -3.6820538 -6.349514 -0.84204924 1.100699 -2.9904604 8.626449 12.116312 0.14996842 -2.9153426 6.6006036 -6.272016 1.2538817 -6.3693056 0.8823814 12.3721695 2.1069646 -3.8850026 -2.0950406 5.4892282 -2.8405616 -4.156941 7.3714995 7.1127853 -3.4006257 8.22559 0.7330225 2.691838 7.0058985 0.22048604 6.3761115 -3.5158637 -0.7239038 7.3287516 -8.273562 -2.9788663 10.862028 -5.7970076 -1.2947345 3.6821086 3.5909402 5.6923494 -4.9352474 -4.7983 2.467022 -5.4548607 -1.3503462 1.5077083 -7.477424 -5.0724134 10.866386 5.227871 6.370193 -3.5263624 -3.8093684 -1.7357572 7.8162823 2.9252234 -8.637841 3.0811834 -1.5308673 13.363915 -4.3762016 4.6973057 -0.85394734 -5.6329794 3.4336967 -3.9743166 6.014705 1.3290406 -0.65849406 -4.2758317 -0.5060699 -0.45186502 -7.7790375 -10.656419 0.96170473 4.101589 4.8523006 -9.98606 -10.798539 -5.7446203 9.290733 -13.070119 2.7817276 5.7381167 -0.121064425 7.669747 -5.257107 0.38725215 -0.1629144 5.7565765 10.730853 7.042985 2.616644 -6.1510153 -5.469117 7.6836214 -12.463413 12.295322 4.48456 -4.536928 8.021143 6.1669903 -0.6322524 -9.470659 3.4826436 6.5104136 1.8149625 9.751999 2.6551507 10.304365 6.7182703 -8.276336 1.424355 0.9582206 5.2639503 3.754953 -5.1075697 -6.6844583 8.512678 -4.4428096 0.5040378 -2.6535068 -2.7031965 -4.661855 -0.75031394 6.0049434 -1.6493417 6.552794 4.3725753 7.6133714 -1.8072965 -10.247584 2.025472 -8.537806 -3.6279142 -11.508966 -5.663458 9.829586 1.8717428 -7.0458255 -1.8176894 0.6529524 4.427905 2.3472047 1.8386989 -3.2276402 -2.8793375 2.9153876 12.229224 -2.6080306 -0.8953113 -1.281869 10.803049 -6.822693 1.4626858 6.0192175 1.8359908 -0.17227544 -0.34733984 4.6904583 5.855101 9.481124 10.825109 5.7097535 -5.6988077 0.22861126 1.2058123 7.570268 2.3504376 2.2782354 3.0386083 1.2117548 -0.7938325 9.598026 10.367669 6.01512 6.7358584 2.987865 1.652497 2.7479465 9.401708 -2.3680286 -3.7281556 -8.042285 -6.261056 2.3880832 2.3258955 0.49580988 -7.5069494 -2.3466094 0.7633523 3.906637 -5.8808775 -6.5826006 1.9391191 -0.15753154 -8.829478 -3.9409752 2.6896245 -1.2848164 8.164513 -1.2022208 0.41351354 3.9206197 0.33642107 3.7759547 3.5736046 7.3461657 0.6682076 -1.3901789 -7.6025443 -4.49495 -2.7006216 -3.353675 1.5291196 -5.225031 0.04425782 0.9359085 4.898717 -4.2936935 -5.604838 4.0277104 1.8808535 -0.8759881 3.2490122 -2.144537 8.3614 6.864583 -6.3791227 0.7860301 1.7204025 -4.3427124 0.99427557 -2.7996912 0.4776754 -4.700415 -4.2207494 0.19472323 -2.0457168 6.964422 0.32798442 -3.2829826 -2.9058363 -1.9103739 9.260876 12.197143 -1.4848579 0.4516272 -4.923174 -1.1118978 -8.797865 -10.3968525 -4.9608765 -0.79063123 1.226093 4.7608137 -10.389951 -9.810651 -4.0316033 12.524596 4.0473037 7.63173 -2.0689228 14.894586 -2.3226473 -3.5581014 -13.148868 -0.3965491 -2.726347 4.7834888 5.996822	Lithocholate sulfate(2-) is a steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of lithocholic acid sulfate; major species at pH 7.3. It is a conjugate base of a lithocholic acid sulfate.
9546829	7.5362735 15.884921 4.375122 -12.181274 3.1748822 -12.744364 -9.172705 9.726733 -12.381362 10.783554 18.738903 -14.07489 5.497903 -2.7613878 -1.4890462 -7.322258 4.39429 13.192687 -23.288261 2.474747 -7.7378836 -5.3471036 -0.19792193 -22.62036 -9.092631 12.319733 0.5856272 21.106684 -12.408303 -12.453719 1.4013801 -10.061722 -5.345899 10.904405 21.466564 12.355816 -6.023602 25.942001 -2.6287336 11.419565 -2.1634707 -16.996782 -4.515132 -7.5422935 -21.56954 2.0849366 -2.3372698 6.5767837 -3.4386644 11.32067 17.471998 8.836409 13.409691 11.902183 9.605977 -15.108542 1.0503683 -2.0893269 -1.7274523 -9.752178 -2.708296 -20.838476 3.2876594 27.207687 8.497017 2.6765754 2.1052656 -3.0746093 11.493212 -8.297198 3.2394214 -1.5568745 -12.635814 10.280074 -4.180727 4.6969614 -7.34822 16.65725 6.342139 6.175297 -12.336704 -1.780659 1.9609089 17.24902 3.8073506 -0.835114 5.642562 6.1739864 26.324194 -16.09104 4.086373 10.014073 14.281278 -3.7835503 -3.7820995 -2.5928056 5.4448996 -2.160992 11.582649 12.835825 12.290335 8.884238 -11.16407 -2.3300488 -18.96897 9.23872 3.9369693 -0.2442919 8.559575 20.275515 -10.805863 5.9884205 -20.70117 -5.137854 2.6993706 2.3768904 -10.088172 9.821516 13.892692 17.90013 26.97608 4.693608 -8.927056 -0.082882464 13.626046 -36.15052 20.490986 26.38759 -1.6173719 20.387217 23.670898 -14.607271 -10.045288 11.206204 19.202944 -6.1970086 9.181805 5.1831374 27.918556 6.502905 -10.532214 0.7624088 1.538506 9.890468 23.381142 -32.74112 -9.264923 26.417812 -20.076843 2.2192922 6.071943 0.5216634 -17.799204 4.511247 -9.920965 8.526117 10.865799 23.396149 32.715744 -5.6662493 -23.600494 6.630044 -12.205606 -13.466358 18.132364 0.38070142 13.401107 20.389706 -11.570549 14.121737 8.728652 18.025574 -1.1937168 3.26771 -3.8622496 -0.75969553 30.070927 9.367908 -20.295143 -20.451778 1.567088 3.958135 -9.819712 0.7470599 16.60394 8.665252 -3.5731611 -0.75743324 10.483965 15.285837 5.5962906 27.124134 -0.99715346 -2.9843578 0.7200047 6.547243 7.5936375 12.2684355 9.04644 4.4233584 -12.410712 -1.2214903 8.308244 6.4729185 7.264304 -11.444608 1.2022566 -2.915349 2.41628 2.0434823 -9.7753 0.1485486 11.729466 -19.21431 1.9997289 -2.2937186 -7.123593 -7.271857 19.346676 -6.730691 -8.798836 14.865995 -12.663969 10.397516 -37.363403 5.44376 -14.911337 -0.86226743 -11.513912 12.254264 6.2107725 6.5587673 -9.139001 -11.721388 3.5164285 2.6773133 26.539366 -2.815486 -13.253226 -4.4666257 -2.0424204 -3.1062272 6.6113963 -5.80975 5.907647 6.5329723 1.0195723 -3.0122323 -6.5753794 20.280003 15.172164 -0.09528144 -1.7475302 1.9146496 6.144907 -7.0681763 14.812541 -16.060734 -15.016853 -9.150726 7.138884 -11.495354 -3.2416823 -10.231951 13.527604 -0.38074788 6.5320187 -10.495158 16.161304 -7.581832 -11.185876 -4.344743 4.30269 1.8731052 3.2495074 27.912228 -6.8737783 -9.390326 15.625114 -7.3030567 -9.338529 1.1232626 -9.493286 -2.1048086 18.11994 9.839951 5.155284 -8.500494 13.345369 11.037788 15.2235985 3.0883646 13.442013 -2.7459068 10.838004 -10.980581 6.6002955 1.3472505 5.334311 9.830752	1-octadecanoyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as octadecanoyl (stearoyl) and (5E,8E,11E,14E)-eicosatetraenoyl respectively. It has a role as a mouse metabolite and a ceramide allergen. It derives from an octadecanoic acid.
86429	-0.6191773 5.9506273 -5.130306 -1.9234262 1.0113696 -3.101609 -8.444308 0.5069956 -6.440921 5.572505 6.8303766 -5.933243 0.41005784 8.369872 -0.36147144 -1.8997939 3.170957 -2.1544318 -10.833549 6.6736994 -10.486219 -1.1432118 0.9296149 -6.9785314 -5.2472444 -0.11670286 0.2511232 5.8735776 1.1371715 -5.040263 -2.4784255 3.2982628 1.1481154 8.469671 0.7562213 4.0236645 6.545656 3.3618512 -1.9222759 -1.0271516 -3.6814926 0.6443285 1.0805485 -2.6640437 -6.0505433 -2.3578522 8.2933235 -7.136138 0.11460703 0.054191023 6.2876215 3.7472181 5.35233 1.3352118 -1.3012468 2.8341262 1.8876143 -7.125364 -4.7773094 -2.513934 0.99378204 -1.5919677 1.5757253 4.5439386 -2.7569256 2.2242413 2.7862654 -0.48780373 1.2387229 3.0982606 -2.3999016 4.8489785 -3.1424277 0.07824424 -4.9000554 -2.470744 -2.7510087 4.7167854 10.364426 3.8506842 5.152762 -2.6366086 0.58384305 0.9363175 2.111756 -3.5016446 2.7985191 3.0529675 12.008095 -1.5817232 -8.57498 -9.8520355 1.0657971 0.47815913 -0.40632284 4.04588 3.7298841 -2.762974 -3.30574 3.7078676 1.1909742 -5.3528333 -1.3238122 -3.2360435 -1.4889915 3.6419628 -0.9747827 0.5030451 -1.4594209 6.2824225 -6.055218 -2.6727257 -5.619844 -4.54986 -0.97160184 -3.5740476 -1.4275031 4.317783 -1.8278352 5.3014574 5.304886 -5.3648095 -6.7567315 -2.0166821 3.5343795 -8.005726 11.27686 8.099607 1.2121233 4.7978864 9.704211 -4.994469 -12.700679 6.445001 7.811749 3.9010363 -0.77294195 -4.7781544 2.7492704 1.6785606 -3.416405 3.3405125 1.4805396 5.5339565 9.270794 -11.999956 -4.2508454 5.714731 -6.4176226 2.7388015 4.4403944 -7.8970423 -5.3913274 5.0620008 -3.0178719 -4.818027 4.5703955 4.4578285 1.153933 -6.708061 -0.115214944 -1.1714902 -6.3206086 -0.6619868 -1.2110953 -5.160049 12.615315 2.7298985 -2.422373 -0.58568496 -1.2752175 -1.9018757 10.413176 1.7347792 7.987264 -7.333868 8.576363 1.5522374 -5.85012 1.5303613 10.299904 2.504235 -2.9456065 -2.89607 7.773388 1.6545763 -8.911627 6.035946 1.0831805 2.9865267 13.419791 2.4658742 -0.17400014 -7.8213215 -0.056321375 -4.858177 2.5540109 0.14752072 -2.002202 3.5174723 3.0244699 -4.4075937 1.081961 2.4819443 -0.047066316 3.1101353 -2.2491107 -2.6579976 5.829011 3.804307 -2.3964975 6.6584334 5.0739574 5.843543 8.981414 5.7464952 -4.107621 5.6839905 -5.707445 -0.7573814 4.1962843 -9.316382 -7.4668455 -5.211701 -9.820518 -0.99436724 5.772212 -2.0649924 2.4815717 -1.4358265 5.7360125 13.408383 1.3430796 -5.2092185 1.2917513 5.3611135 -3.1487012 3.8467865 2.613493 -1.4537585 1.6125665 -2.1845422 -2.915553 5.613609 -1.8896778 -1.5687051 7.266358 3.6505919 -7.4111347 0.7004307 3.2123034 7.0242295 9.013159 -0.8285745 -8.267504 0.50396115 3.7393038 -5.194234 1.8361468 -6.0708046 -0.7842078 0.36940894 -4.9299884 4.0363736 -4.5256405 -1.9338908 -0.025816716 -0.4837615 1.6666902 3.405748 1.7233951 -0.3342128 5.0988994 5.1511087 15.881553 -6.909971 2.1469913 2.4745994 -0.27764782 -3.5821338 -8.875649 -3.2026072 -6.564216 7.541788 4.338989 -0.24112795 1.6507664 -4.9273043 0.96175164 1.1901551 5.909215 3.0004518 7.7296696 -4.6115103 3.6237597 -8.329162 0.924117 8.889154 2.6910698 3.092904	Flufenacet is an aromatic amide that is acetamide in which the amino hydrogens have been replaced by a propan-2-yl and 4-fluorophenyl groups while the methyl hydrogen is replaced by a [5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy group. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of monofluorobenzenes, an aromatic amide and a member of thiadiazoles.
25212	3.6399522 5.921239 1.9581687 -2.0436432 -0.22434795 -5.007749 -3.5643325 2.522263 1.0752805 3.2738805 6.8790264 -2.5849462 -0.28810295 -0.29331228 0.37946472 -1.5590478 -3.3070683 -0.4860763 -2.3233283 1.9300703 -4.3547587 -4.1260977 -2.2427802 -1.7371154 -4.359931 -0.669913 -0.6848221 0.30322206 -1.7802815 -1.9688938 -2.9737892 -2.7412305 0.5546426 0.2670772 1.2884603 2.9781337 -1.271632 3.9811301 -0.0035828669 2.9887638 -3.0950642 -4.052285 -0.62001646 1.8332598 0.61012685 3.6018496 3.7089536 -2.1226163 -4.7333145 -1.8860929 5.501559 -2.2719028 2.2315214 3.2726421 2.541076 -1.5100827 2.0287473 0.14774303 -3.8169587 1.3427051 3.2117734 -0.31481576 0.008012984 -2.3333497 1.9735955 1.997159 3.5788631 2.5310483 0.10266326 -1.2333095 0.935094 -3.825211 0.6764661 0.91082597 -1.3974332 -3.9988723 0.17404494 0.23232698 5.9916325 -2.195458 -1.764884 -5.749749 -3.2715962 -0.63351583 1.6051667 -3.6866863 -1.1289617 3.124638 0.37614506 3.4695592 -0.06574278 1.452768 -0.52453876 0.601411 -3.1030312 1.3892186 4.3890815 -3.5000858 -0.52456003 0.6267596 0.30218652 1.9480361 -1.0358247 -1.156562 -3.6151066 -1.0364089 0.5461226 -2.4550614 4.462855 -1.0408099 -5.694011 -0.23378448 1.1626295 1.5552282 1.5656441 0.45868358 -5.949615 -2.642939 0.7300423 1.3728464 4.8336735 -1.0753604 -4.0340347 -5.8662224 2.7463624 -0.7428646 2.636958 2.4546168 -0.6041017 0.11899647 -3.6527717 -4.643975 -1.9642289 1.9130405 -1.8224576 2.0540888 4.1922665 -5.6528363 3.8057113 -0.20326047 3.6417809 -0.5726547 -1.0572977 2.4849179 4.369081 0.19519503 0.7935885 7.4591026 1.4952488 -0.52084416 0.6979718 -0.9889115 -0.64862615 -4.2412996 2.2099047 1.5961834 2.2284727 0.3295762 -0.9195062 3.2828703 -2.70459 1.1454756 -3.5839999 1.0975207 1.0383465 -2.9505427 2.9960198 2.9917161 -4.9011035 -2.7900262 3.8470485 2.4329896 1.5905783 -3.948284 3.7174382 -0.078395195 7.4558544 4.0231686 0.009356737 0.7258364 -0.71874446 0.26424804 -3.4143183 -2.00449 -2.066444 1.4772822 -3.226921 2.5122159 1.9366082 -0.043671172 2.3047884 5.2213645 -1.5524063 -0.49702954 -7.785626 0.118845165 1.920969 -1.0894643 -1.2808789 -0.2767912 -5.5537505 -2.1956356 3.6849551 4.0082374 0.28721195 -1.5060755 2.1140692 -0.731011 2.0340748 4.05855 -3.1066608 1.7713277 -1.277316 2.7072349 0.51271 -3.7740202 0.25296512 -1.1157691 -1.1652921 0.2399602 0.6283207 -0.75610495 -1.6636558 -0.664847 -0.27699876 -3.3942523 7.751788 -4.789508 1.5232393 -3.9295785 -0.52926385 3.6782742 1.6559813 2.6791413 2.4935238 0.27695802 -2.7504463 1.76408 2.0443904 1.2752806 3.6956596 -3.3533149 -2.9453175 0.90975296 2.324342 -0.17319354 4.7514586 1.8729296 -2.7427251 2.6237414 -0.70546985 4.082582 4.374899 -2.1465101 -4.494426 -3.0852613 2.5831757 -4.6415744 1.6739861 -4.3690023 3.654478 -0.69152355 2.1865096 0.7271029 -0.9422692 -1.6881891 -0.318002 2.3026805 3.6239593 2.6190727 2.267892 2.0553398 5.265853 4.88113 5.9097576 -1.5509584 5.870815 -1.9862995 0.99608964 -0.24988464 -2.8546252 -1.6261022 -3.4757032 0.12811084 4.0866065 -2.142028 0.10492022 -0.8110018 0.07873881 0.9615854 7.303163 1.9890636 0.99073017 -3.876495 4.923948 0.039075464 -1.2300934 0.10609042 2.9344792 -0.30159074	Magnesium nitrate is the inorganic nitrate salt of magnesium. It has a role as a fertilizer. It is an inorganic nitrate salt and a magnesium salt.
134160302	-3.4904072 22.004244 13.53131 1.7271959 5.4678726 -56.261696 4.235545 -1.0292621 35.026516 10.579172 -2.6444955 -15.042485 -26.377048 23.036415 15.823721 -8.503213 14.2059 -22.015383 -70.00934 32.618687 -16.091343 -39.36931 -32.007465 -15.530496 -29.033604 9.285746 4.008628 17.726229 3.916608 -16.880907 4.614965 -2.9275608 8.702899 25.249277 50.17925 -2.358233 -14.776199 29.657757 5.879835 -1.2386596 -32.924255 9.484758 -5.212279 6.234639 -8.199993 0.14462572 -1.649917 16.578989 -1.7896751 57.04477 19.211199 -9.516406 26.732176 2.5694885 43.152542 1.0366226 -10.387787 24.129663 -11.1702175 -4.3426814 8.833568 -22.020844 -0.64041215 18.593493 -14.669806 -3.2876284 8.69528 11.832284 -3.2593467 -23.171051 1.7657925 12.533899 -23.292377 15.409925 3.1296968 -16.38309 -45.319893 32.56532 -6.5698547 6.2721896 -23.30897 -17.969921 -12.42096 7.062573 12.747034 -3.856534 25.36381 8.428937 19.304956 -12.009707 -3.0568645 -1.1732782 -0.19053334 5.9434757 -3.7593703 -17.179674 22.910162 7.4090204 2.0551782 -9.519245 24.601877 -0.2746036 -36.3349 0.43443578 25.950008 14.253511 2.1813202 4.147285 5.1204243 12.581187 -17.6018 18.157843 12.706992 -7.217099 40.293682 -25.723995 -14.31798 10.769579 32.008644 20.639046 28.513086 10.079199 -34.07475 -10.850762 16.28184 -58.11061 44.049126 20.33989 -34.367332 21.639334 -0.70648324 8.453987 -29.586613 43.927574 60.24364 14.83521 17.272896 -6.979306 36.963318 37.957092 -23.327194 0.8422536 11.714199 11.260765 62.61852 -17.046848 -21.91586 44.520493 -35.495457 7.8045273 27.222395 11.785713 -25.006195 8.592775 -3.3627748 20.21575 47.576225 28.434086 53.548046 -12.0030775 -50.493526 3.985156 -22.614098 -1.9826678 17.268532 -6.86054 79.9928 21.252922 -26.180565 0.008462563 21.814972 29.301472 21.516193 -9.26794 -8.3112135 4.1125674 34.821808 30.65495 -7.206781 -3.3157458 -30.322973 7.871423 -27.253633 -1.3823112 5.783271 -9.928877 10.021793 -26.17699 8.524194 -4.4914474 17.9711 14.823552 4.792147 18.739103 2.5475817 22.01626 1.5625631 1.5899749 6.579171 5.582196 2.4957998 -4.0534434 15.374229 36.971516 16.19241 -4.3861175 -10.034099 0.27683342 -3.0032218 22.941952 5.328376 -8.314244 -23.779152 -12.580356 -15.747083 24.567442 -5.3971267 1.364679 13.907016 -20.247614 -8.16791 -6.2157116 0.84759104 25.57934 -12.398553 -28.125982 -28.419285 4.5958586 15.435548 10.962336 2.507732 7.499659 10.518879 4.6059804 -7.4396963 3.8943446 35.275032 -1.5471934 -37.81827 -17.142515 -10.105777 -7.614554 -1.3153999 -4.9267516 24.84929 7.1276474 5.5886154 -22.746515 -5.9525924 -5.542599 8.039596 9.21085 -17.715014 14.842639 20.450071 26.486221 -0.41430244 -44.389732 -21.793242 10.057231 -21.04792 -16.612522 6.7427206 -3.5382974 6.88915 -13.605143 21.733746 12.278728 25.77587 -2.7181284 2.4781182 2.9607222 4.0830693 0.99569035 44.657024 41.02915 -1.3017476 -20.133675 19.818275 15.9375 5.535311 -12.738693 2.328318 0.13369802 27.399414 -23.570343 -16.715275 -14.245216 34.101593 9.875328 11.270493 -13.385715 48.629543 -2.7509954 15.04246 -36.9017 -6.8271704 -10.941625 21.289244 10.297188	Alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is an octasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, three mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->2), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
70679177	5.3192744 9.5854645 3.1201403 -13.324814 6.272966 -11.351545 -4.167277 9.993041 -9.404413 6.2652726 13.4081335 -15.704388 2.0935545 0.6898129 -1.0734167 -8.623685 -4.188166 7.4817295 -21.428007 1.3996091 -11.9502125 -10.91417 -3.2166753 -20.544441 -9.407047 14.295168 1.3187131 18.086643 -10.825283 -12.540813 1.8533816 -10.007696 -3.4708412 11.065551 15.678874 12.62973 -7.7767496 25.470993 -5.5014777 11.723321 -4.530028 -15.29666 -3.7129993 -5.103644 -20.626247 1.1087519 -0.05058288 3.412366 -0.85253966 8.730511 15.386341 4.1839004 12.887879 7.294975 11.815366 -13.717978 3.2500358 -1.2155533 -1.6997163 -9.648375 -1.8722603 -20.156397 6.6442184 21.925385 8.272074 2.810618 2.0433185 -2.6967168 6.3919783 -6.7306886 -0.72034633 0.6964048 -11.424305 9.890323 -3.2763216 3.294555 -8.200888 9.842571 3.2106335 6.795425 -12.098966 -1.905324 -0.03362555 12.270883 2.6523213 -2.5441446 8.374259 6.0618076 23.653116 -8.771187 0.50236374 9.559304 11.086588 -3.7935884 -2.12442 2.4467916 5.012378 1.0883021 8.373565 14.222602 10.740114 8.952898 -7.4571905 -1.3760501 -16.042017 6.447642 0.74359304 -0.05731392 8.155926 18.982029 -13.093774 4.9591446 -18.156424 -3.0880013 6.295911 2.7733452 -4.5189457 7.4453073 10.204495 17.36385 22.51961 6.086135 -13.975713 2.2400143 7.92005 -32.91287 18.393137 24.026682 0.8018669 13.566683 21.467546 -12.485648 -9.338185 7.8883595 12.324573 -4.1183705 8.614642 3.957435 26.808945 -0.325687 -11.321656 2.4547093 1.8977602 10.025966 22.28718 -28.018135 -6.165352 21.61977 -17.020248 0.8216444 6.711628 -1.3928332 -17.734095 5.928603 -9.348893 6.4138007 7.698985 20.287886 27.317486 -2.672051 -16.162178 7.89211 -12.032712 -14.737356 15.538778 0.13233243 10.467603 17.237091 -8.825269 12.428534 8.909725 20.971415 -1.3717805 2.0072172 -5.135757 -3.3035426 29.28338 10.998011 -20.833775 -25.432516 2.7642682 4.357678 -9.943457 -1.6960874 13.925156 8.790437 -6.1802454 2.5268652 8.17271 16.533957 8.942594 25.249472 -4.6653976 -4.822335 -0.32749483 1.4919145 1.7225623 12.082146 7.8711696 2.5664334 -11.964761 -2.42984 6.29243 6.228334 6.1540546 -10.091959 1.6308503 -0.91403854 4.048857 2.223037 -6.581207 -3.331743 5.6566057 -14.539645 -3.0967686 1.3118482 -10.082536 0.83958936 17.226746 -5.7927766 -6.2478266 9.850122 -8.888935 5.819953 -30.586832 0.42336416 -10.539678 0.11432897 -9.626219 13.817227 2.5663395 6.0509667 -10.330111 -9.568353 5.4403143 -1.2909563 19.135557 -0.77512324 -9.714989 0.04321842 -2.145453 -3.2330325 7.4869614 -7.5666175 9.402668 6.605934 1.3944535 -4.063466 -6.064252 12.908995 9.091629 2.590068 1.405813 4.900807 1.882053 -5.3512044 10.442233 -11.690814 -11.794289 -7.5773964 6.1013007 -9.730444 -2.5376632 -8.674782 14.272878 0.7754723 3.7248323 -9.891385 13.900393 -6.85485 -9.204227 -5.9212666 3.9946704 2.7137785 6.38813 19.87699 -4.713532 -7.428642 11.80668 -7.8604817 -7.096937 -2.0648725 -7.5761833 -0.7281226 17.105566 6.2675505 3.0448313 -1.380791 11.154575 8.288536 17.075659 6.207841 11.49993 -5.46137 7.196339 -14.056492 2.469657 4.6601396 7.871651 9.323736	N-octadecanoyl-15-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and an octadecanoic acid.
10503812	1.7006754 5.68857 -2.5910158 -2.609111 -4.76758 -5.342722 -7.1536164 0.8533561 1.2565993 5.283168 12.793529 -10.180173 -1.9764843 17.59843 5.9348726 -2.6438153 13.045965 -0.22764502 -14.008259 5.301978 -4.0245385 -11.077937 -4.8087378 -0.4596303 -4.047094 0.2766714 -3.9216242 14.949024 -2.7412016 -7.852582 1.5340643 -0.7779861 2.5275311 7.4715414 6.9921937 3.5382524 -0.2688557 4.4973626 -3.6669474 -3.3376687 -3.946666 6.032632 9.634789 -10.031537 -0.36713496 -4.3403335 6.4475284 -4.0964212 0.4519993 4.747544 7.8503904 -5.384068 4.8972144 3.891583 -1.3456182 9.078542 -5.7653403 0.7942251 -4.0646243 -0.9316071 4.0947633 -4.8647594 -5.757377 10.820497 -2.3212137 -3.4032795 3.9225452 4.9792824 0.5598712 0.6849113 -3.1625662 -1.6381867 -5.1055284 -0.58101374 3.4273937 -3.658703 -3.7693756 15.6275215 8.355313 9.084864 -0.4270517 -4.4694166 0.8459534 6.3029456 1.026762 -4.624649 0.74309564 -6.671728 15.616913 -6.301026 1.9076065 -6.571144 -4.050478 -0.23836209 0.20950994 6.3634977 -0.16907072 4.120028 -6.49034 -1.981971 -1.6454893 -13.956026 -8.333006 -1.0309563 8.020542 7.1691694 -3.0096612 -11.4779825 -1.1514971 7.063282 -8.968587 1.662091 -0.52180827 -3.2316964 11.637626 -5.299787 1.1246593 -3.8216994 5.024198 10.605224 3.5495381 3.1580558 -4.860609 -2.1541255 13.26914 -12.938942 9.848302 5.0837545 -4.0608015 8.182482 2.5928946 1.8409411 -11.465432 2.4262679 13.601899 7.4616547 0.9203177 1.037245 6.8822923 11.177616 -4.8704705 -2.3036172 -1.6479259 6.2559943 6.541538 -8.059253 -7.2456303 3.1583626 -6.550888 -2.210886 1.7583176 -4.6766415 -14.803912 3.9134023 0.0062679723 -0.7403754 4.878731 2.0090523 4.0493574 -9.478209 -2.9705107 2.305134 -5.468317 -5.5381646 -0.8165139 -1.0486101 13.926477 6.3295956 -7.6449814 -6.587413 1.8904042 7.364595 3.3468208 -1.4137553 -1.9670812 -3.8601294 1.5673151 4.6902494 -4.1216154 4.268567 -0.29434627 1.3064834 -12.112529 -1.9340994 5.1733503 0.1058214 -10.563664 6.5111933 1.114537 1.3859729 8.385668 1.0540844 2.6769137 -4.8724976 0.32421353 -1.7295415 9.602503 -2.6766706 -0.76432556 1.2926698 2.890735 -4.1590457 3.6878533 8.826931 3.119943 4.154438 4.2051063 -2.6057181 6.2793837 4.459523 -1.4375869 3.8355544 -2.2756653 -5.961816 6.176018 1.7968711 0.34554136 2.9564464 -1.1999342 1.6412542 6.3552804 -11.510099 -8.178258 -4.156409 -4.6693506 -6.692916 5.7860284 -2.0027537 3.3840532 0.04425656 3.0827734 7.995059 5.7902184 -4.6747923 -2.2504392 1.1684216 0.14915228 0.45117489 -3.304993 -9.918885 -1.9890329 -5.197528 -10.369967 1.5954876 -5.3034286 -4.5001016 3.7582617 4.731255 -5.8945994 -3.6904738 1.9629427 5.4504995 3.3827553 0.1399312 -3.8827431 5.0750303 6.599237 -4.1688013 2.7454839 -6.7588058 -6.1940064 -1.6242986 -8.638823 5.243516 -9.797391 -4.630348 -0.59805244 -0.5097999 3.393029 1.4349705 5.260293 -5.6346498 -2.069741 16.069862 12.062655 -3.4146852 2.2596998 7.9255834 -2.2361877 -5.566322 -17.348408 -8.261301 -6.284056 8.681865 3.3932133 -6.2209044 -6.052864 1.3297338 13.284327 5.3580594 4.3157735 -0.8240171 15.577017 0.23561758 -2.10491 -11.197192 2.0890765 -3.295588 2.5757473 8.849303	Arisugacin C is an organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-1,4a,5,6,6a,12,12a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,11(4H)-dione substituted at position 4a by a hydroxy and and at position 9 by 4-methoxyphenyl group (the 4aS,6aR,12aR,12bR stereoisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an organic heterotetracyclic compound, a tertiary alcohol, a cyclic ketone, an aromatic ether and a delta-lactone.
65353	-0.7244482 2.9426115 -2.247416 -0.74320364 -0.97006744 -0.6633838 -2.5177937 1.3702464 1.243339 0.12681068 3.0928245 -3.7879481 1.1777985 7.6887007 1.7086616 -1.4005677 1.2307634 0.042023554 -6.169677 2.5509577 -1.5561343 -1.003062 -0.32547954 -1.0058333 -2.3384557 -0.9693634 -0.906991 3.3566813 -0.50742334 -2.5622149 0.84563744 0.045260906 2.096396 3.5076246 2.2404141 2.8290582 0.58197945 1.0534168 0.6153475 -1.5161532 0.8549931 1.7944767 -0.4022085 -3.1177876 -1.0368086 -1.2847688 3.1482239 -1.3165722 1.2863116 1.0416287 2.2528634 -2.0536046 0.4152305 2.5031886 -0.19922766 -0.8836449 0.19827639 -3.1905942 -2.1874385 -0.90113246 -1.7772322 0.3652011 -0.24510473 1.5583751 -1.8762715 -0.078703344 -0.4383833 2.2401052 0.35350564 0.49508345 0.09623638 0.94482994 -1.4732866 -1.6548015 -0.9046427 0.17470083 -3.1346846 2.9779525 2.959115 3.780937 -0.247847 -1.886841 1.9693477 1.9270089 -1.0495707 0.3418958 0.74008167 -1.0676047 3.026469 -2.7451777 -2.7817101 -0.9307363 1.0960953 0.09811327 0.15173207 2.000296 1.0127031 0.7517912 -0.64115053 -0.14398363 -1.3625028 -2.8508596 -2.5695662 -1.0344203 2.3626888 -0.19505635 1.4860415 -2.6181986 -0.26201594 1.7101614 -1.6582913 -1.2428892 -2.2080917 -2.0927489 2.6945653 -0.4887594 2.2747185 0.4284495 1.4243416 1.7845261 1.7614135 -0.18007235 -3.9315128 -1.3970224 2.8101377 -3.2584682 4.577958 0.22786328 0.27168027 2.0484042 2.6261687 0.0012170989 -4.3706493 1.4985414 4.693319 1.1277578 1.453574 -0.042461216 3.3872962 5.171166 -0.4454232 -1.4590789 -1.589629 2.2773285 4.043776 -2.5754263 -1.2950115 2.312128 -2.9220965 0.06577787 2.2293582 0.23969825 -7.3939004 0.56016976 -0.78458023 -0.43840742 2.7162845 0.9527501 0.72424924 -4.1119986 -1.2194759 0.7991402 -3.8901856 -0.74156874 2.4566815 -3.775629 4.024146 2.9535801 -1.2535902 -0.31890464 -0.2295325 -0.730193 2.8338385 -1.5529989 1.1831988 -1.7140195 1.911803 1.4306226 0.6527749 0.961678 1.5908573 -0.31212854 -0.46036184 -0.97107667 2.4631352 -2.080731 -2.8565776 2.401002 -0.19801372 -0.6627963 3.4285297 0.91301346 0.017576143 -1.9281443 -1.1604567 -0.40701747 -0.33439308 -2.9580326 -0.053530246 -0.6948226 1.4050936 -2.1089764 1.5666586 2.174779 0.057583522 2.2330773 -0.13973905 -1.6539156 3.008091 2.0672781 0.7914384 2.9364333 1.5312104 2.6174605 2.2153635 0.9655808 0.16270399 3.7078426 -0.47345728 -0.10088697 1.0372397 -5.2034826 -2.5180094 -0.7083762 -3.646525 -1.3252299 3.0879893 -2.6126642 0.1026344 -3.426465 0.103162915 4.079689 -0.028820574 -1.6889429 -0.17653069 0.40485975 -0.29463086 0.49378845 1.4869987 -0.122606926 0.99965036 -3.5822659 -2.115564 -0.6820874 0.28768286 -0.775383 2.7215197 0.21942165 -0.91594166 -0.023019545 1.128219 1.1275382 2.578398 -0.03676126 -1.2028565 1.0904022 0.5627944 -2.241927 -0.14005822 -1.9612005 -0.88338137 -1.3875854 -3.4927437 2.5822973 -2.6654549 0.38154626 -1.1221454 -0.35164484 -0.5643651 1.0538069 0.9171987 -0.32516772 0.6516766 1.8491284 3.0494978 -2.66844 2.4609864 1.5858811 0.9344887 -1.221972 -2.6357262 -2.065475 -2.4512305 2.852939 2.8846068 -2.1937323 0.029376894 0.67499465 1.7844995 -0.90306485 0.36131293 0.24216425 3.1796572 -3.0293882 0.19846407 -1.8746301 -0.6125177 0.80032516 -0.7004235 1.5968399	O(4)-methylthymine is a methylthymine in which the methyl group is located at the O4-position. It has a role as a human metabolite. It is an aromatic ether and a methylthymine.
61948	-0.7050025 -2.318832 0.28864175 0.6625381 -1.5614771 1.46504 -2.0520422 0.5914848 -0.2424459 3.0000436 -0.5097735 -0.43984258 2.0478885 0.31294602 -2.2025075 -1.6828951 4.8076754 1.7994474 -6.9380307 0.16964781 0.5403787 2.2171419 -1.2783157 -4.6799335 -2.7628522 0.65922576 -1.3142623 4.65782 -1.1597662 -2.708563 -0.027264152 0.48675543 0.84279627 2.999155 4.162803 -2.1316044 0.9309242 2.7094984 1.355857 -2.1982565 -0.3005216 -3.9190059 -1.4146913 -1.9892838 -3.9765415 -1.2801737 1.8489163 -0.30584764 -1.26302 -1.4488332 3.5468128 1.1637658 1.9239637 3.415397 -2.2712119 -0.0736657 0.7139524 -0.6458262 0.13136692 -3.415315 -1.3774647 -1.902017 0.7928486 3.7524416 1.779776 1.0246379 1.2260007 -2.9452152 1.0465261 3.524929 0.42029756 1.9942261 -3.294805 1.2850337 -4.851789 1.4144143 0.057188377 -0.1731952 3.5512667 1.9861138 -0.26690778 0.73298925 -1.4884046 6.3212223 -1.8702998 -2.2950175 2.819649 0.81473666 4.2577047 1.3670439 -0.71540546 -3.7997818 -0.6339776 -1.1250066 0.31952405 0.083286576 1.5930159 -2.1030717 1.3697671 4.0602283 4.1434846 3.0573027 0.05687158 0.094997145 -4.0019627 2.9476743 2.3377845 2.6657326 -0.33467647 4.835126 -1.2423043 0.33900923 -1.7230282 -3.1700327 -0.05652614 0.7756383 -0.91789156 1.4660686 2.1137097 2.9229863 2.1021721 -3.3007 -0.3508972 0.24224304 0.5226553 -2.4780211 3.3730052 1.5576328 0.40935695 3.9563525 2.294573 -5.815557 -2.8654375 1.1535243 2.6203234 -0.317797 0.24082148 -0.75998294 2.3464313 0.11482123 -2.424549 1.5439638 5.158819 1.7810429 2.8507195 -3.9563456 -5.04358 4.306541 -5.346302 -0.08740137 -0.71564615 -2.9511852 -0.34255773 2.6777515 1.0378166 1.0632524 -1.3871915 3.3483996 -0.10786052 3.0788786 0.49489087 -0.004322037 -0.56813365 0.20164807 -0.78953815 -1.8683681 2.8520613 3.215395 1.223768 -1.04111 -1.2173862 2.3331664 2.7272458 -4.5277877 2.9994924 -3.8118176 4.151945 -1.6840762 -5.0064154 -2.007308 2.210675 0.07057164 2.957998 -1.7042387 2.4756215 1.7362217 -2.9085069 0.8177011 1.70723 1.0642581 5.006338 1.5087167 -2.3519175 -1.7701192 -0.14876479 0.7171883 0.26477164 0.6927197 4.0045533 0.48716974 1.0710384 -0.69123584 3.0185597 -0.7394292 0.40791523 -2.5571759 -2.1828082 -1.8150707 0.17959765 -1.442079 -2.7945101 4.966487 1.1282055 -0.5646678 4.632655 2.057735 -2.2910864 4.061351 3.6458986 2.2387514 3.0628211 -0.7962441 -0.890001 -0.80994993 -3.794214 1.9434093 -1.4850508 -2.004595 1.6924549 2.4759824 -0.08480041 3.8149838 -0.6433093 0.7952846 -0.7595265 1.1550261 0.5909424 1.1269071 -0.91822773 -0.55014426 3.682816 -4.138989 0.20246243 -0.309492 0.077025235 1.2189208 2.5256152 -1.3248351 -3.6410964 2.3845956 0.47891146 1.8138756 6.8826 2.0895178 -1.2564116 0.6536232 2.5171003 -6.8293247 1.6046292 -2.2829244 -1.2546871 0.7098805 -1.4154361 -4.3785386 1.3783644 -1.9198985 3.56988 1.1130742 2.8523483 -2.6181574 0.41365734 -2.013625 2.063898 8.00855 6.472503 -0.45229438 -0.82041526 4.640752 -1.6489406 -2.7976327 -4.7766514 -4.425589 -9.114774 -1.9918958 1.7406492 0.5081299 -1.7869643 -3.2810335 1.1460441 2.1519785 3.6852872 2.9880888 4.6513667 -1.545052 1.6090147 -3.9012916 0.4980413 5.3649135 4.5730987 1.7850938	2-bromo-2-(bromomethyl)pentanedinitrile is an organobromine compound that consists of pentanedinitrile bearing bromo and bromomethyl substituents at position 2. It has a role as an allergen and a sensitiser. It is an organobromine compound and an aliphatic nitrile.
15894949	-0.37440544 1.2764084 -1.0873623 -1.4755551 -0.8954404 -2.5064678 0.55635214 1.532118 -1.3749707 0.67998344 1.2580111 -4.113963 0.4919913 -0.8954367 -1.0233529 -1.3714056 -1.0188552 -0.43684527 -3.4982378 2.140519 -2.8388326 -2.1224256 -1.6746997 -2.660753 -1.2356284 1.7831908 -0.172816 0.53880024 -1.321785 -2.5310512 -0.48230648 -0.70475894 1.440629 2.3498814 1.7005289 1.3084896 -0.99061966 1.5826017 0.936035 2.9965923 -1.3657776 -0.5909431 -0.7980695 -0.2936977 -3.1133232 1.1162907 -0.17886537 0.51389986 -2.0656831 1.1905918 1.6444441 0.606941 -0.44604462 1.2974186 1.6702954 0.37170362 0.32771322 -0.13766962 -0.27274778 -1.1938182 -0.91076005 -2.3670373 2.4687777 3.1168785 -2.1068082 2.1297214 1.1621511 1.1958504 -0.4324367 0.8924166 0.8607609 2.1688676 -2.5058436 -0.3631632 -1.7313952 -0.15337917 -0.8060665 0.5912627 -0.0703534 2.4353478 -2.531437 -1.1627564 -0.20393299 2.156969 1.1745312 -1.8671713 0.23680612 1.7740678 1.8751934 0.38180867 -0.4418946 -0.29977107 -0.23986125 1.141081 -0.589358 1.0747328 0.4024874 -1.1846961 -1.4157896 0.599661 2.0130334 1.0470341 -1.3417703 -1.3162026 -0.6453754 -1.194782 -0.15227616 1.0473746 -0.7760195 0.99979246 -0.5410992 -0.7757822 -1.9941273 0.08205158 -0.051282525 -0.4801336 1.3870945 0.84161615 1.6323954 2.231643 0.23199654 0.25937828 -2.8655887 -0.3911639 -0.30563343 -1.0048174 2.4875815 3.0748098 -0.6636513 -0.7811373 3.259027 0.091690615 -1.459031 1.0823222 2.3401146 -0.6025092 -0.4423176 0.24041171 4.741742 -1.1868378 -0.57431763 0.5813282 1.2615762 2.3175468 3.7362216 -3.4054005 -1.7333634 2.3920326 -1.3010144 0.9361277 0.8631829 -0.5187546 -2.4304247 0.6896095 -0.09819482 1.4650457 3.2483177 2.1018968 1.1267378 -0.23948854 -1.7437915 0.26323915 -0.6941547 -1.4128634 0.2727452 -2.9474936 4.1006827 1.565205 -0.72830135 0.20674181 -1.0014622 1.0448178 0.8876874 -0.1052375 -0.026437856 -0.76056206 4.932255 1.6895491 -2.685705 -3.9191823 1.8911668 -1.4161949 -2.4386058 -0.32779828 2.7167265 1.874305 -1.4553314 -0.45631447 2.0999298 1.292822 2.9894392 3.1670082 0.7802084 -2.048298 -1.0244892 1.190867 0.8801416 0.8110025 0.9300974 -1.3680656 -2.4006429 -0.5948496 1.1685017 0.8855684 0.31164575 -1.0891502 1.2843131 -0.058241755 1.6082249 1.3502191 0.6865714 1.0590363 0.13333973 -0.02648814 1.854189 0.6410249 -2.2576768 0.65886384 2.8087153 0.23357315 -0.4927376 0.5278821 -1.4755774 1.4348705 -4.77762 0.14340541 -2.4479318 0.18497817 -2.3398356 2.1763508 0.01118058 2.4500303 -2.0484743 -1.2779608 1.0431681 0.3350173 1.3859034 0.06071735 -0.11985946 -0.51249284 0.44243976 -0.6823636 -0.2576098 0.22882195 0.030877829 -1.7187366 -0.65073436 -0.94733477 -2.0369153 0.40862668 2.320895 1.1506864 -0.06257692 2.1046686 -0.8590908 0.6671378 2.1456776 -2.8453732 0.56495714 0.31014225 -0.36598516 -1.9538988 -0.20665248 -0.37368393 1.3682791 0.010310933 2.6404154 0.3482812 2.3225439 -1.3721453 -1.6874226 0.64683276 1.2085203 1.3495426 2.6100297 -0.139859 -0.18455423 -0.04397963 -0.6496359 -1.4563937 -1.7528015 -1.1243253 -0.42680204 0.23198557 2.9922984 -1.2430873 -0.123056464 0.8166577 1.3611199 -0.12752923 3.8338683 -1.2613212 1.3739741 -1.7527902 -0.6192478 -2.2789876 0.3554498 0.59188896 2.1465008 1.0369214	L-selenohomocysteine is a selenoamino acid that is the selenium analogue of L-homocysteine. It has a role as a mammalian metabolite. It is a tautomer of a L-selenohomocysteine zwitterion.
70697826	1.6716547 6.126374 -2.8427312 -2.6339746 -7.2811785 -9.91938 -5.9555855 -0.5423707 6.950572 7.5400386 7.27662 -7.3460994 -1.9831864 12.317718 4.485812 -0.84185493 12.992037 -3.5553331 -19.570652 4.5199575 -0.51336133 -18.103437 -8.797262 -1.4965025 -9.536511 1.0699459 1.6045725 15.674516 1.2978479 -9.121166 3.1426437 -3.1076822 0.6757903 8.770699 13.9383 0.9052098 -1.7332811 6.43246 -1.7787402 -2.0323055 -5.6767807 6.237428 7.9398656 -6.3518877 -2.505539 -5.734473 0.080755964 0.7346946 -0.51935667 9.775996 10.295684 -7.5051193 7.5953217 2.336976 7.1073365 6.86282 -4.60436 4.928065 -1.6848688 -1.6060928 7.8587637 -7.177319 -4.279249 14.605495 -6.897415 -1.9541621 7.7252865 8.517558 3.3432915 -5.4403334 -3.859065 1.8376412 -12.501357 1.1156446 3.0899925 -2.9751732 -10.582617 14.233546 4.6107826 7.410578 -5.1679935 -2.8436992 0.995274 8.640536 1.4866107 -5.926289 4.849889 -5.315326 11.799681 -4.662947 1.5083845 -0.09999474 -1.0751613 1.8412592 -5.6041255 2.1187997 7.5885787 4.746162 -3.2230012 -7.150335 3.7562363 -9.651305 -11.4679575 -0.81729335 10.6083555 6.014668 -1.4911262 -8.249668 -1.7985425 6.555823 -7.912069 3.9643257 0.19876026 -3.7815526 11.925479 -6.619691 -2.1614103 2.1480184 9.758548 8.830307 5.086056 1.1584089 -4.2695727 -3.9548166 8.74314 -17.435688 14.396669 5.3064237 -6.7016716 10.026246 2.2461665 4.5444303 -11.21851 7.760927 17.484858 5.5782275 4.523477 1.5433409 12.102054 13.912315 -2.6138377 -1.2094879 -3.231681 2.9785292 9.188755 -9.3137045 -6.3774424 5.9252715 -8.946636 -4.1254745 -0.1375373 -0.033071965 -14.205773 4.7281947 4.296389 -1.0503767 11.446866 5.2853684 10.578205 -8.882505 -11.884327 3.6233654 -3.1163592 -5.024445 -3.715427 -0.4379599 18.530365 9.857055 -14.552196 -5.3642163 4.609727 12.184345 3.542161 3.0617137 -5.955732 -4.0860295 4.494732 10.287308 -1.5424582 3.386693 -6.411053 2.0046666 -13.851575 -2.097397 1.3867881 -1.2746601 -6.9143243 2.5545444 4.510164 -0.38779798 6.27544 5.423316 3.2340114 -0.5202618 5.3780537 0.7555662 9.723555 -0.9619494 2.0971437 5.583842 -0.009201683 -1.1016206 2.3495278 12.876226 2.2334664 1.5484523 7.25243 -2.8865976 4.9300857 5.805971 2.2708802 0.23582357 -2.839336 -9.351574 0.29044253 4.8538218 0.2328355 1.0199131 1.8043725 -0.20672381 2.7205486 -7.617715 -5.901391 4.483821 -3.2156153 -8.383838 -3.1413457 2.5297825 3.6021984 2.4109716 5.3935714 5.1271954 2.958782 -1.4871167 -0.17999172 2.0561447 4.261527 -1.059094 -7.775558 -9.581315 -5.3457365 -0.112089664 -8.767909 1.9431591 -0.72742075 -3.932097 -0.6503188 0.9364869 -6.3322964 -8.322494 4.424605 2.0986478 -6.2072983 4.2363434 1.9217336 8.184153 3.94149 -6.040701 -0.54662275 1.8527331 -7.920251 -4.185304 -2.667593 1.1991262 -3.414555 -2.004397 3.7233086 0.9166862 4.56105 -0.78450084 1.5445555 -4.2577887 -0.58480674 8.624588 8.747558 2.1289957 -0.30467004 3.9606187 0.74110043 -0.7359426 -12.943275 -1.8406303 -1.4984574 5.466036 3.455528 -7.3410096 -8.916936 -1.0964061 10.012876 4.4625974 4.752015 -4.024422 17.798042 3.5857804 -4.2092333 -17.524118 5.264609 -4.6935244 3.3376462 8.789839	Gutolactone is a quassinoid isolated from Simaba guianensis and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a triol, an enoate ester and a secondary alpha-hydroxy ketone. It derives from a 3-methylbut-2-enoic acid.
92969	-0.44093403 7.734213 2.4481912 -1.965831 1.5813391 -13.747679 -3.3079996 2.0584438 3.8381667 2.9402494 4.268693 -5.9642906 -3.5600042 5.766757 3.4436815 -1.6760014 1.0459617 -3.2835517 -14.048141 7.0994744 -5.726973 -8.356559 -4.6523614 -6.02836 -5.2212105 0.3842535 -0.07270147 4.82698 -0.68801105 -3.9331264 -0.5844451 -1.1817756 3.0603633 4.0035596 6.926649 2.6461058 -1.73275 6.15766 1.4419422 0.8779011 -6.6085353 1.1705447 -0.41534638 -0.29580545 -1.1228651 0.15592936 3.849233 0.83128846 -2.0770817 8.553296 7.101839 -1.4289763 5.244022 1.8766168 5.6591306 -0.9619477 -2.015472 1.3832726 -4.736794 -0.010695651 1.5579588 -2.4770303 -0.6338884 0.9859563 -1.6874497 1.5836637 2.2744043 2.3092952 -1.3863664 -2.5205984 0.6907737 1.2659504 -2.2613883 3.7161105 -0.93288124 -5.104177 -8.04205 7.4242125 3.6704736 1.5632946 -2.1253502 -7.0658407 -2.6600015 0.03792665 2.2594757 -2.7995195 3.5643816 1.1912845 5.4656506 -1.356411 -0.6082315 -3.1661875 -0.5371993 1.7918166 -0.15981926 -1.7644917 5.0973535 -0.0032050163 -2.905389 -1.1582112 1.8773737 -0.43013 -7.426226 -1.1963865 3.9744003 2.2216 0.09622543 -2.4559839 3.2797952 1.8609259 -6.268496 0.5205069 0.90182275 -1.6384348 8.204348 -5.671344 -3.0105774 1.5878706 4.860396 5.338514 5.872207 0.7410202 -8.317255 -5.127758 6.331465 -10.053093 8.216477 6.3059516 -5.877623 3.2065177 -0.530261 -0.16817382 -7.185945 6.7806225 9.797622 4.6551194 2.7094383 -5.944777 7.4626045 6.5709805 -2.299204 0.10905129 1.7272204 3.8451304 15.06618 -4.7345204 -3.3181484 9.466744 -6.4710155 1.7995523 8.435663 -1.1572851 -8.025772 0.11539656 -0.21930072 3.5977788 9.130557 3.8758442 7.6153426 -3.5378897 -8.324467 0.6608591 -5.69502 -0.8527543 4.955202 -2.3143723 16.504316 5.3731604 -6.748167 -3.0136123 4.648969 4.6746945 6.4919124 -4.0278673 2.0934424 -0.7834505 9.531422 5.2394376 -3.9425316 1.0157157 -2.1178682 0.90599597 -8.044252 -1.4890773 1.3024187 -0.8330203 -2.0166707 -2.3312402 0.069808275 -1.1813565 6.5101094 2.5308814 0.15877831 1.3061796 -5.262616 2.4714677 2.516867 0.1079659 -0.40946826 0.098241456 -1.0789671 -5.182769 4.1548643 6.851558 3.073358 -0.5309555 -1.3107343 -0.6638594 2.8527699 6.0924506 -1.0245305 2.3077552 -3.6557083 0.443455 -0.34910578 2.6593466 -1.8024156 0.8316606 1.7006323 -4.784211 0.43228382 -4.716744 -3.3952405 1.6107562 -3.2669666 -4.634544 2.4930751 -1.7624348 3.4995031 -1.5041372 0.6595828 5.9317474 2.8182375 0.5889645 -1.9474065 0.014626186 2.0173874 1.0282459 -4.1234508 -2.0519476 -0.5026354 -4.287674 -2.4163108 0.020326992 4.096027 -0.13742276 3.555141 -2.619964 -3.695553 1.6686261 0.8459103 5.6045446 0.7409824 0.2489014 -0.45711046 2.3601298 2.1306605 -9.302611 -2.589969 -2.6083558 -2.9143028 -3.8688855 0.36620247 2.0347464 -2.4593735 -3.1347897 1.876132 2.9058342 4.610684 2.0090919 2.0100975 0.7564258 2.3197846 4.982805 12.557697 4.3751507 3.5132406 -1.3032643 4.358576 2.1108449 -3.4780533 -5.6607842 -2.396275 2.2980967 6.219046 -4.9607773 -0.6051743 -2.9805713 6.885295 1.7605917 4.2142134 0.046343923 10.315089 -2.5485883 5.2749066 -6.143495 -0.36452147 -2.0463593 4.6210375 3.5954647	4-nitrophenyl alpha-D-glucoside is an alpha-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a member of nitrobenzenes, a monosaccharide derivative and an alpha-D-glucoside. It derives from a 4-nitrophenol.
11102033	11.469206 10.324208 3.4137068 -11.092457 -9.752757 -12.157226 -14.100481 1.6777754 -14.034854 15.807463 25.726273 -7.9116373 16.746012 6.809467 8.881279 -12.971386 14.303807 0.7093092 -19.770582 4.010251 1.2269224 -9.362081 -5.612021 -12.056164 -15.207369 -0.63461006 15.9654455 26.572681 -5.773244 -14.444307 -4.9686728 1.6156535 -5.250533 4.186122 24.047516 10.183524 7.171073 -1.2043998 7.3520956 4.2615275 8.847573 -1.8452475 1.2611483 -4.6705313 -0.19179964 10.433108 -1.8287944 -3.9710348 -2.4867842 -7.0242805 13.834541 3.9878285 0.6154562 5.7656264 0.18358314 -0.433613 -8.819662 2.6848183 4.081368 -7.0170856 9.116774 -0.123079225 -3.0150466 11.207979 -4.78381 7.6414337 5.963733 1.6404017 11.8194685 -14.871261 15.631586 1.1186287 -19.395168 -1.2453517 -7.8653793 -2.3305929 -17.522654 10.308875 7.94681 9.612289 -7.4315233 0.64887273 -0.8375532 17.079416 0.5939584 -3.0783572 -11.723029 -8.596808 9.333692 -2.6617756 1.7740083 2.0875292 11.039439 5.584061 -3.9755886 0.12636288 1.3689921 -3.1867175 -5.0670247 -0.74175143 9.599878 -5.8899 -7.6588798 -3.2817674 -4.447191 8.428294 -4.383623 -1.7647891 7.3545947 3.6455123 -3.9901676 3.0106328 -19.496643 -12.45266 -1.370393 -6.3449707 -9.944609 14.467418 7.425562 15.909699 13.414918 -5.008753 19.53475 1.7190566 9.645225 -21.337679 12.651916 9.752935 -4.235759 8.949774 3.0644302 -3.641344 -14.320879 7.7152176 7.698116 -7.331726 -2.6744876 -5.0843763 21.341984 13.123689 -0.055243704 0.64878786 3.5506444 8.913045 9.82691 -29.74612 -9.059041 8.329675 -6.605204 -8.415695 -10.364938 -0.82112354 -13.066922 8.684845 12.883136 -10.145005 -7.197089 10.691322 17.90952 -6.4727316 -13.397621 14.475497 5.5412874 -8.363833 8.705688 3.8039722 1.2346649 18.306053 -9.419519 -1.083739 -1.5641067 21.212343 -3.4872541 9.85384 -8.318134 2.22048 14.058276 6.8886 -2.2275994 -3.8151278 5.0514584 -1.8791311 -15.47146 -4.000874 0.21118991 1.6823452 -16.293526 0.86514235 -4.2831316 -1.3604795 7.4128904 13.00964 10.080444 -6.4470816 12.804212 11.934456 18.817228 -7.2223797 10.913887 8.234798 7.228265 5.1531906 -0.51847756 2.7379732 -4.300499 -4.7905483 6.4127946 -9.283714 11.196469 -6.2585106 -3.1463237 7.668209 10.745451 -6.236888 8.977568 -6.463366 5.6404114 -9.319334 4.672103 1.3038849 1.6622754 14.326991 -10.032763 2.0494003 -8.535883 11.84985 -4.697174 2.1795106 1.8459424 10.250969 0.6938124 7.2022047 2.5285728 -7.0809355 2.3646827 -7.732896 -6.2324123 -12.980337 -9.709439 -16.57992 -7.2614617 2.9908767 1.0184057 -8.030585 -3.5488977 12.061143 -8.268507 3.4657116 -7.830574 11.044362 3.7032862 3.858026 2.0745506 1.9994297 1.2683418 -7.834242 8.724686 1.8687105 -4.827724 -6.1167045 1.1289693 -9.377248 -9.116224 -4.3391266 -6.310642 11.816628 15.438604 5.486779 9.11036 -3.338492 -7.3013043 -6.9989357 2.9424207 5.459781 -9.159619 8.356395 0.087569624 13.201248 5.654292 -1.2352408 -18.436077 20.269651 -7.5463963 0.72005343 2.5080135 4.770673 -1.1483529 2.1366694 7.7987323 12.499155 8.219502 6.1925983 -1.1586815 3.3424263 -5.1349573 -1.5224099 -2.731258 6.5338483 6.829253 3.1145396	4,4'-diapolycopenedial is an apo carotenoid, the dialdehyde formed from 4,4'-diapolycopene. It is an apo carotenoid, a dialdehyde and an enal. It derives from a hydride of a 4,4'-diapolycopene.
56599867	5.0737696 6.306891 -1.8802197 -3.4337013 -8.376598 -7.8375454 -6.5108886 -1.185534 5.6580215 11.381626 9.587214 -9.726144 -3.3401937 16.517824 4.8665905 -0.29473943 14.027728 -4.5343966 -16.31383 5.519034 -6.1231537 -18.813313 -9.803629 0.90176636 -10.574106 2.4621332 -0.36112002 19.056423 -0.56712395 -10.669188 1.9868693 -0.92476904 -3.4348192 8.29473 14.690255 0.47688997 -3.0133507 7.6968365 -8.2369 -1.4915605 -5.9133573 6.5227604 15.34283 -7.9495463 -5.505377 -4.3781366 1.4711356 0.75358635 -0.9108307 7.2938843 9.352115 -9.848402 7.6987343 1.5655255 3.6486344 8.898393 -1.0158412 7.724644 -3.4412272 -2.5593543 11.415273 -9.199843 -3.3145115 17.487722 -6.9017644 -5.586504 6.4671736 7.5631604 1.7316705 -5.6470804 -8.837587 3.5787385 -14.339617 -1.5720006 5.8055825 -5.023757 -3.6093242 13.595318 5.223278 8.3953285 -2.9251044 -2.4910975 -1.1325214 10.027436 2.4154174 -7.698474 5.7166924 -6.0157704 15.147254 -4.9482274 3.2220988 -1.8087667 -2.7069025 0.94687337 -2.2208338 8.417616 3.1396346 6.655413 -8.530315 -7.0927286 0.41562068 -12.3348465 -8.788031 0.631376 8.181387 6.9689846 -6.2478433 -12.837368 -4.6598845 11.538337 -11.144435 2.575244 0.7213051 -2.7336805 11.57897 -5.5359745 0.77046984 -1.177106 7.872808 10.9087715 5.358476 2.891963 -6.818411 -2.063784 11.681579 -17.571325 13.939355 5.0195274 -5.024148 11.615942 5.239048 1.91453 -13.580208 3.9529252 14.399604 6.5252786 5.075531 3.8981051 13.183383 12.463523 -7.9893637 -0.16611697 -1.6803784 3.8644679 6.71537 -11.110913 -9.8713045 5.617836 -6.4542446 -1.5611395 -3.8075705 -4.399361 -14.512525 3.4535518 4.9455442 -2.350934 8.169425 7.300723 11.4132 -6.5613155 -7.2894173 2.598747 -7.0438156 -6.120442 -11.819996 0.49319434 14.564995 5.755892 -13.698402 -4.728993 4.8430023 11.115711 0.8028113 2.8146749 -3.1445625 -6.1255283 2.2533755 12.134708 -4.1548076 1.3473022 -3.8316677 5.823301 -10.757536 -1.8556055 6.4558096 -0.9912985 -10.242376 5.8323336 3.21284 2.6411326 9.856002 7.4432106 4.1482506 -7.030682 7.3414135 1.2480526 11.722884 0.7983755 1.6662029 5.2865987 1.9069388 -0.39986065 6.5183425 13.150957 3.9965546 5.7159305 9.997024 -3.1587934 5.489749 7.6096005 1.7634515 -0.19337341 -9.086897 -9.423295 2.50149 2.5793662 0.045349345 -0.24434298 1.8181974 1.1489643 4.5465837 -8.778439 -6.539352 1.1999121 -2.640267 -11.33112 -3.296754 4.726282 3.9702072 5.832031 3.7139776 5.147844 3.6531909 -6.46614 2.7574954 3.531102 6.8381763 -1.6068028 -4.061026 -13.755117 -6.6624045 3.846039 -5.958881 4.3088584 -5.8002753 -4.000493 -1.9352667 5.9283857 -5.0357614 -9.312027 3.3174956 2.7470837 -5.8682594 0.008049399 0.93009824 9.512709 4.6227417 -4.0556207 2.4934156 1.6845946 -8.994976 0.26114148 -7.735077 3.029593 -4.0620213 -5.0005302 3.3730612 -1.6435908 4.3851485 -4.704946 3.116812 -2.530035 -4.011583 11.855286 10.432978 -0.93469185 0.32925808 3.9497008 -1.0936971 -6.5035443 -12.827302 -3.7917542 -1.4815565 3.8047044 2.4050822 -8.194743 -12.32675 1.3685297 10.962223 4.6407313 6.583646 -2.2240076 20.52015 3.372148 -7.06252 -18.16906 2.4974747 -3.6167955 3.0049202 9.135407	Rubiarbonone E 19-acetate is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is an enone, an acetate ester, a diol, a cyclic terpene ketone and a pentacyclic triterpenoid.
440507	6.1013885 5.6200438 -2.0501423 -4.8442545 -5.4605246 -7.414438 -5.3800664 -0.009230964 0.8372087 9.505313 6.886402 -11.713323 -2.5715346 11.617054 2.8195744 0.20073555 9.992055 -4.3561525 -9.580064 6.1988573 -8.897929 -11.935952 -9.68908 -3.4176073 -10.692582 4.1150517 1.6192958 18.69612 -2.3082247 -8.389807 2.2390852 1.144241 -3.5034509 8.918253 13.667394 1.4840058 -2.768445 5.119066 -7.5951247 2.9635055 -6.3270664 1.5067244 14.383431 -1.434076 -6.491461 -3.6634219 3.5172553 -0.027857646 -1.8196616 6.5347567 7.842882 -4.272111 6.3826904 1.1374145 3.5306082 6.710295 2.302086 7.529143 -0.49585122 -2.6744194 6.5441976 -12.4334755 -1.3102418 15.444028 -4.9338183 -2.2843106 4.4707737 4.3075185 2.9942632 -4.754903 -5.775226 4.0408273 -10.504666 -1.689297 2.8690422 -6.0261917 -2.6659446 12.259938 4.4317923 5.9007874 -4.690279 -0.7970183 -1.6527264 9.297811 4.773203 -8.087184 4.893473 -4.626993 15.248344 -4.32493 3.3385882 -1.8924966 -2.7063622 2.4468575 -1.5752053 6.7493253 -0.7072785 4.1072154 -6.638589 -1.3080072 1.9140474 -8.500548 -8.575199 1.2972836 4.8455977 5.8608365 -9.800987 -7.007837 -4.608026 9.926713 -9.652582 3.51811 1.0906025 -0.047306523 5.922241 -6.3191795 -0.5893566 0.1710211 7.632955 11.016561 5.407036 5.0313463 -4.5658994 -0.9688352 7.341662 -13.341309 11.597204 7.1475186 -5.713436 7.093041 6.5321193 0.70456564 -11.643464 1.9811637 9.3324375 2.4372802 3.7131932 4.2921066 13.568697 6.742664 -8.9208 1.0488834 0.7321631 6.1463895 3.790912 -10.868749 -7.554479 6.4044275 -6.5874186 0.28363532 -5.295088 -4.0257134 -9.38476 5.7087216 6.8656015 -3.031244 5.7901206 6.7452908 9.542555 -3.6156263 -7.6515007 2.5644855 -5.9254384 -6.136217 -12.386875 -1.7010329 10.92284 3.1144588 -5.864383 -3.624846 -0.12228063 7.484967 0.8876445 2.3550758 -3.6452537 -5.124989 1.0924006 10.867374 -6.4554195 -2.9078104 -2.178287 5.758556 -7.319422 0.029338088 7.32718 2.0661685 -4.5276117 1.4917759 4.274765 6.3418307 8.883304 8.6432085 4.59085 -8.419261 3.0835912 1.4446645 7.818553 1.4830843 3.8385084 4.216192 2.4669118 1.8790456 7.2970085 10.90856 3.124577 3.6781 6.351322 -1.1464455 4.0093584 6.5469794 1.407814 -2.7246857 -8.37335 -7.9646664 1.774823 2.8129058 -1.1900543 -3.0419712 2.135346 0.6701779 4.987201 -5.629558 -6.0117154 0.7300858 -2.7425382 -9.018715 -5.451589 3.7459648 -2.2312417 9.81061 -0.04055828 0.5240246 2.6017916 -3.550524 5.1809025 2.7760203 5.7546206 0.54089046 -1.5446401 -9.912114 -8.050571 0.4736475 -3.5210855 1.9668814 -4.4840612 -0.07000123 -2.1347804 5.178804 -5.7028823 -5.6665707 4.6803355 1.7384057 -3.0353453 3.567752 -0.085378215 8.939032 6.20074 -4.74322 0.5304664 2.5380354 -6.8031754 1.1519117 -6.3995295 0.23535843 -2.7468152 -2.6985502 4.6741276 -1.6442603 7.3457193 -2.6340492 -0.8870649 -3.7984028 -4.6395555 9.873096 9.08274 -0.30600396 -1.2859895 1.0588261 -0.89148206 -7.4729533 -12.700117 -1.3949393 0.70181763 0.19786951 2.7091894 -6.8370967 -12.904825 -0.83640224 11.048058 5.069197 7.9180713 -0.55227554 15.344111 -0.111869186 -5.704025 -16.744022 0.62833464 -3.6517985 3.3227925 7.771459	3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid is a steroid acid consisting of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene having a carboxy group at the 4-position. It is a steroid acid, a 3beta-hydroxy steroid and a hydroxy monocarboxylic acid. It is a conjugate acid of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate. It derives from a hydride of a 5alpha-cholestane.
25202270	-3.0075424 2.1556737 -1.9496771 -2.7626238 -0.0487014 -8.993029 -5.539646 2.6513455 0.63818395 0.99188125 8.972058 -10.065866 -0.42618823 13.626276 7.990582 -0.4177816 5.910069 -0.7279358 -12.828197 5.686182 -4.1235666 -7.0447736 0.663147 -5.8557673 1.635379 -1.0487291 -1.3420515 8.138607 -3.0366225 -2.3437238 -0.49122325 -1.0076903 5.2242055 3.8435752 1.2721628 4.845342 -0.3464302 2.263159 1.9306772 -1.940716 -0.69639516 1.4780767 -2.1410327 -8.097876 4.146962 -1.985224 8.817818 -4.7433014 2.6744199 7.9247737 6.3420515 -0.84335923 2.8080351 5.443955 -1.4477297 2.5196583 -7.057369 -4.9041505 -3.5737457 -1.5160259 -3.4926429 -3.094368 -2.8728204 0.68321335 -0.5225951 -1.3901294 1.9995164 3.0354424 -1.8524716 5.316929 4.4456735 -2.472758 -0.7692869 0.86542606 -3.3809502 -5.5385947 -7.5580463 12.021379 9.346548 8.109738 0.848967 -5.951661 -0.36860666 -0.43802518 1.8679744 -0.8591003 -1.3165805 -2.412573 11.008708 -4.462902 -1.8880765 -7.0021973 -0.47813594 -1.1453027 2.4073842 1.3228579 2.5894961 -0.0052539557 -4.933916 1.0951593 -0.053211153 -9.010007 -8.28337 -2.6996326 5.626353 1.7539845 0.20048802 -4.78709 3.2794685 -1.8526644 -5.5220456 -1.0093968 -3.016364 -0.36112678 8.603764 -4.3730564 0.8365272 -2.6637945 3.5592828 8.278143 5.766356 0.32244626 -5.747167 -3.1946137 8.642534 -7.0502653 5.1387863 5.9462285 -6.053795 1.9291553 3.0551863 1.6087024 -8.79052 0.57994926 11.761729 6.949015 -1.6502048 -4.9828277 4.51805 8.852249 -3.8089833 -2.724354 -3.662568 6.0170007 11.279318 -7.2052727 -1.4699664 0.8922582 -5.8790073 0.048191637 9.208506 -3.1406553 -15.534996 2.9974082 -4.806952 3.363046 7.0284467 1.1382036 -0.2508459 -8.40041 -3.3423772 0.6089757 -1.5063776 -3.713103 11.949965 -4.0201187 11.538226 5.1712046 -2.4861238 -4.4962287 1.0202148 3.1112494 7.0358486 -3.3898995 1.4720899 -1.1100024 5.0972815 1.1862309 -3.518722 3.4556932 4.21653 -2.5732107 -9.955116 -4.319451 3.106521 -2.9733033 -6.478646 4.602495 -0.11683778 1.5344595 5.1345387 -1.0155996 1.0774188 1.5094904 -7.926419 -1.0231433 4.2535205 -3.1531157 -2.6860437 -2.7975903 1.3523766 -8.801959 2.2980795 3.4390767 -1.2780071 -0.61887145 -1.3681291 -2.2341788 4.9125338 2.3145642 -3.2029772 6.59393 0.17796944 -0.45570642 4.6138525 0.86471194 -1.0183848 5.6241074 -1.4630678 -3.9552069 1.7604253 -8.879452 -5.85728 -1.9181681 -6.1044455 -1.879098 9.49146 -3.8353367 2.4874446 -6.710358 4.1547484 9.896262 3.1564226 -2.2872758 -4.6294847 -1.2525709 -2.9818113 0.86962605 0.1277464 -2.9488752 1.0943973 -6.791891 -5.774411 -0.177276 2.9444292 -2.1197953 4.5115156 -0.21101582 -2.6100402 1.5174841 0.4631299 5.829981 4.4648848 0.8022511 -4.3125925 -1.2499774 2.8809052 -6.62255 2.2238243 -7.3816614 -0.08838007 -6.469846 -5.261872 5.6619725 -8.138135 0.15478534 -1.0165308 0.7608212 0.5970588 5.51412 5.174004 -3.1621158 0.089632995 12.392496 10.470474 -1.1564889 5.9074163 5.322469 3.0515616 -1.4670719 -9.92363 -7.3397765 -6.145961 7.1347914 6.6252456 -6.324594 3.8321962 0.3445611 7.89281 2.679532 0.8879435 1.1488836 7.536393 -2.6410944 3.2581322 -4.6978874 2.4782732 -2.0489557 2.9190793 4.687806	3',4',5-trihydroxy-3-methoxyflavon-7-olate is the conjugate base of 3',4',5,7-tetrahydroxy-3-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a 3',4',5,7-tetrahydroxy-3-methoxyflavone.
16122514	-0.8459405 3.5130723 -1.7074928 -5.018087 0.69121015 -8.464411 -1.2065405 3.3489966 -3.1235087 1.7264774 2.0519023 -7.2294774 -0.48199174 -4.616962 -3.028608 -4.33321 -0.56215835 -1.9911596 -8.07206 3.161778 -4.637975 -4.8849897 -1.5929046 -4.2658825 -1.5156603 1.5718025 2.6594229 2.4460535 -2.7840931 -6.165852 0.07220075 -3.133571 0.45542628 5.587864 2.4183722 2.1265786 -3.5010178 3.6494668 2.2779639 7.3339677 -3.5138273 1.488741 -1.9221891 -0.76585543 -8.576883 -0.12195783 -1.6384877 2.9052734 -2.836019 4.880536 2.9195306 2.4727063 -0.06953437 2.809064 2.6525583 0.2513918 2.6295896 -0.10717417 -0.9691793 -3.3386927 0.84243405 -2.5716584 5.1610003 1.9622196 -6.1906624 4.2577267 4.9964995 3.7415357 -0.86752474 2.106536 2.1908941 4.32854 -6.640215 -0.542737 -3.088337 -0.90688014 -2.6278353 -0.8233555 0.9112023 6.8667536 -6.0784607 -4.662474 -4.803744 5.3098803 5.315043 -3.1861765 -0.5154917 3.7751656 2.2472668 1.3886242 -2.2589095 1.2258265 -2.4549243 4.560716 -2.068222 0.94860744 0.79938805 -2.1509867 -3.6194646 0.66361666 3.1579187 1.0185585 -3.0832372 -3.2682953 -0.26735926 -3.5490608 -0.6598984 0.12387956 -1.3775403 2.9463696 -3.2530465 -2.3107607 -4.462946 1.5509899 2.306206 -1.6000316 4.154813 3.4866269 1.7869425 3.9253561 1.1632676 -1.2629606 -4.2122693 -1.0376685 1.0937974 -3.5568502 7.3797216 7.2446866 -0.17091817 0.6032895 7.687657 0.7267356 -4.126165 5.7947083 4.3702855 -2.0115385 -2.4981797 0.40669635 9.90387 0.107601345 -0.5668012 -3.166741 0.5388904 3.8998775 7.6081867 -6.079781 -2.248335 5.135825 -4.728803 0.084742755 2.3172405 0.21804659 -3.2336416 0.5874243 -0.24498543 1.0905719 6.904049 3.4649093 5.154656 -2.6581197 -6.9933805 -0.48270518 -1.1398818 -4.8337336 1.3456348 -6.1886806 9.329237 3.1199527 -3.3882618 -0.21808457 -3.0062096 3.782645 3.4643922 1.0819311 0.6469355 -2.3920693 8.619561 6.252845 -5.8285866 -8.983575 3.9957912 -2.7481217 -4.8190126 0.818092 4.2309 2.3870885 -3.4392123 -0.013983682 4.9011874 4.0161633 8.329199 5.693927 2.6472175 -3.1931894 -4.055231 2.05966 3.5439084 2.755976 2.0270226 -1.6382821 -5.992433 -3.4715638 0.6338446 3.2480488 -0.84195876 -1.6208661 4.3755937 2.9614143 4.246347 4.139816 1.7755709 1.1867489 0.63317126 -0.5978339 3.3259702 1.7567166 -4.939621 -0.83002114 3.6017094 1.0628312 0.24617425 2.8358297 -4.196655 3.202477 -7.8350596 1.6713487 -3.4638233 -0.056949377 -6.403767 4.2983713 0.036612816 2.6171412 -6.7680054 -2.269451 1.8839722 4.1386776 5.3670483 -1.459219 -0.2096831 -1.0018427 3.0478556 2.3288054 -0.97396326 -0.22942273 0.5535515 -4.3252454 -0.06157574 0.29138207 -2.5287542 1.2086592 6.486669 1.5899577 -3.4602342 3.7280407 -1.9574614 3.5934148 5.6473894 -3.9537435 2.3661532 -1.6082535 0.966565 -6.2526674 0.40593603 -0.51527005 2.680494 1.183496 3.141272 4.0854373 5.05361 -2.7587214 -3.7827516 1.4486065 3.4867227 3.7041893 3.844077 -0.9205018 -1.5287582 -0.98295736 -1.893447 -1.9397593 -3.7858617 -1.0024858 0.73101544 0.12730525 4.046587 -1.4540488 1.8001167 1.0534426 1.4320662 -4.1010947 8.156934 -2.8486712 2.5383594 -2.6349792 -1.1965036 -5.9151335 2.0003088 0.95385957 3.4526663 4.1044326	Asn-Asn is a dipeptide formed from two L-asparagine units. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-asparagine.
2206	-1.5774955 3.3912835 -2.665509 -1.68337 -0.5544699 -3.1062374 -4.9627852 3.0469723 -1.7908326 1.4661815 3.7222366 -4.8529444 0.18508694 7.512656 1.3601869 -2.6430547 2.9802492 0.8170995 -4.9932766 3.3451064 -2.9000509 0.79009944 -1.2195035 -2.3946695 0.046703048 -2.0550523 -0.555225 4.060501 -1.8746476 -4.1902885 -1.0105783 -1.1185639 1.407665 2.4977038 -0.43590862 3.0474334 3.7003007 -0.22396068 -1.1435305 -0.3920913 -0.95263875 2.73446 2.4734528 -2.2873232 -3.0368876 -0.8619138 5.514785 -2.6675413 1.1272317 -0.25338054 4.653518 -0.38588685 1.2449294 1.2673138 -3.3985324 -1.4623946 -1.9314145 -4.5350432 -4.18813 -0.74139017 1.0674332 0.029074788 -0.33465546 1.2392668 -1.0735419 1.2447037 -1.5135193 1.5546057 -1.3652446 2.0876405 0.25636405 1.0427015 -1.1859632 -0.17875735 -1.0260128 -1.3361 -1.7799087 3.7005877 4.3625665 4.930351 2.1456892 -2.214204 1.8873222 2.030047 -2.3480506 -0.8547011 2.3739266 -1.7747905 5.407056 -3.1922684 -2.2239385 -3.6751645 1.134992 0.5584415 -0.5191374 2.7275097 -0.37671465 0.8142878 -3.9012594 0.70988876 -3.150033 -2.7863653 -2.9987376 0.46171486 1.8687258 0.6158678 1.7780507 -2.8790019 -0.37702355 1.807899 -0.29720336 -2.8961592 -3.1414454 -3.2624757 4.4526186 -2.399476 2.276528 1.1269907 0.8490108 3.1359308 -0.0048007704 -1.4856515 -2.8506093 -0.027727827 4.334771 -3.5919805 3.5937047 2.7602594 1.7588258 1.7166085 3.4910157 0.5120188 -5.6426706 1.1621655 4.5159526 1.5643929 -0.11989948 -1.6304423 0.17306235 4.6983647 -1.0862167 -0.11013493 -0.20626475 1.7200301 7.3284187 -2.8326325 -1.9526365 2.6625125 -3.320911 0.45195872 6.359578 -4.6412263 -8.658264 0.83982426 -1.4754672 -1.4587094 1.0028085 0.6004742 0.85315144 -4.925852 -0.24120353 -0.86249906 -6.051919 -1.4579908 2.4471629 -3.1257608 7.5238986 2.7562082 -2.7736843 -3.006664 -0.22566333 -1.4996498 5.679319 0.17996225 2.399774 -3.190641 2.4024303 1.346827 -3.1667213 1.2808208 5.470744 0.3896967 -2.540503 -1.2069308 2.3737118 -1.0266342 -4.8654757 3.9103923 -1.9425364 0.09630034 5.6220746 -2.1091387 -0.3315652 -2.083263 -2.6885095 -1.235954 0.645826 -1.3726057 -0.60193473 0.8199607 2.0762186 -6.0488534 -0.12348011 0.96958053 0.01206002 2.4519057 1.9801824 -3.6482365 4.600002 2.013409 1.1845584 4.586118 1.4583244 4.0335975 2.1990087 1.0462797 -0.80291003 2.6640184 -2.506486 -2.3695984 2.0631473 -7.6076536 -4.2704997 -3.544851 -4.9211793 0.31707084 4.110334 -2.9360378 0.16261294 -3.1056273 1.4171433 6.121116 2.0651686 -1.2066565 -1.5166042 -0.9458735 -1.9740309 0.43719736 1.2418004 -0.62102723 -0.32783145 -5.0812254 -3.9713473 0.2510066 -0.9699926 -1.6362072 3.1629472 0.48660666 -4.4790053 1.0267816 2.5791497 5.7656007 4.1671715 -1.7208837 -3.8991923 0.46155545 1.977601 -1.7991172 -0.08298876 -4.3842044 -0.4290703 -1.1269082 -5.2848444 2.0251083 -5.0407677 -0.7033042 -1.935421 0.99420893 -0.1133276 3.7008157 2.5678568 -2.6995916 0.5741619 5.137078 6.1872754 -3.9323165 2.244886 3.2755172 -1.3622615 -1.4462972 -5.502108 -3.3779445 -4.429236 4.6128125 2.4637482 -1.2915856 1.9739642 -0.21631569 1.9908254 0.29845366 0.567574 0.6616686 5.454229 -3.4456127 1.0422195 -3.7016733 -0.008556947 1.8019466 -0.25447688 2.492517	Antipyrine is a pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at C-1 and C-5 and with a phenyl group at N-2. It has a role as a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, a cyclooxygenase 3 inhibitor, a xenobiotic and an environmental contaminant.
151193	-4.2808614 9.248386 -5.197713 -6.4268913 3.311672 -9.448762 -12.656087 6.40474 -6.6299744 3.8902817 6.9040008 -9.274713 2.202189 8.5471115 4.5937834 -4.2838116 2.9932082 2.2569835 -13.968629 6.498401 -8.951381 -2.3179884 -1.3607079 -10.929904 -0.54909855 0.3856498 -0.8542623 9.413491 -5.2198167 -8.093473 -3.17125 -1.4724876 7.1218324 7.260925 -0.5813258 8.467933 4.669636 5.2972574 2.6671865 2.0294087 -4.649492 3.0426602 3.5313396 -3.594382 -7.763307 -4.1840167 10.958375 -5.6232023 -2.9832814 5.068699 8.203989 1.9519423 7.6446137 7.20467 -1.7987571 -1.160687 -3.5756788 -5.6838856 -7.350604 -0.700692 -0.0698272 -1.7620614 0.9329488 4.894627 -4.252636 2.8989286 -1.0800661 0.4288333 -1.5373816 4.45461 1.1667955 5.3301897 -4.1468916 0.8399844 -4.407158 0.06303699 -5.803462 7.0885944 8.837546 10.3333 2.607631 -6.3706903 3.274529 1.1348673 -3.5191932 -0.78473425 1.6524658 -0.1589374 10.650785 -3.652531 -4.566295 -8.586501 0.5675426 2.7873173 2.1734066 1.499993 -1.3435013 -1.1394815 -9.888433 0.03296262 -3.6605191 -3.7061706 -9.1524515 -6.7590203 3.1078746 1.9703279 0.093140855 -5.138291 1.4630723 4.569048 -5.42192 -6.285335 -9.177632 -6.519397 7.021881 -7.206562 7.0119257 5.717393 1.6447741 10.49869 2.9214356 -3.7179153 -10.365158 -2.5484858 12.274661 -7.860872 9.838716 8.93469 0.5685774 1.7810253 9.417385 0.5177331 -10.990538 3.773522 11.474793 3.8174465 -4.2678876 -8.681737 7.519459 7.0082417 -1.9584651 -0.033777893 1.6875069 8.078087 13.3157 -13.941131 -4.7999153 4.4100013 -12.793757 3.1523578 14.070657 -7.093916 -17.065529 2.1225572 -1.6642506 -2.2505069 7.2690535 2.0591528 4.437361 -11.189438 -4.3338094 -0.39514107 -8.56358 -4.6713223 6.9633703 -7.651391 17.577644 5.493428 -4.342992 -3.216949 -1.2776943 -4.7612047 11.633588 -1.9585335 5.923102 -6.124181 8.021329 -1.2560403 -9.177305 -1.3559138 12.086992 -2.921921 -6.8795943 -1.0538611 10.057751 2.7761636 -10.483247 4.5314665 -3.5945399 0.77170956 17.951595 -1.5701152 -1.8057749 -5.6465473 -6.9728146 -2.5354018 3.7764986 0.4318295 0.7600795 -4.546892 0.7688464 -14.109459 2.769618 5.2693167 -1.6988221 3.8800251 1.2805693 -1.1180896 12.193515 5.0669217 -2.5758486 13.736751 6.5239363 3.992817 10.531156 3.1543157 -7.125299 2.5427985 -1.2537993 -2.9082282 3.8572226 -14.451742 -12.499589 -1.8210427 -12.273516 2.2776072 11.27184 -5.2586303 1.6954753 -4.011329 -0.5949428 11.489798 2.3397536 -5.7588425 -2.6246676 4.2147117 0.68276286 1.6747749 2.0137188 1.0475622 1.4308261 -8.577669 -6.1574483 1.1000768 -0.58042514 -5.3889356 8.614187 0.83434004 -8.464544 2.37621 5.9541454 6.5036592 5.845319 -2.818442 -7.9672704 -0.6377212 9.729922 -7.628847 -0.62999475 -11.205893 -0.45618314 -4.7404804 -8.291428 7.659804 -9.886361 -0.6624522 -3.559 0.68406975 2.641101 5.545343 1.1591866 -0.59595615 6.3758783 13.134123 16.99214 -6.907936 3.8032422 6.3585987 -1.7717705 -0.9483904 -11.02756 -10.331119 -3.024404 8.509458 5.875166 -3.350409 6.830515 -2.9539537 6.977782 -3.7215075 7.65405 2.8984437 8.52041 -4.503472 4.026971 -5.04555 3.7599335 3.3621907 2.79932 4.958682	Vatalanib succinate is a succinate salt obtained by combining vatalanib with one molar equivalent of succinic acid. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an angiogenesis inhibitor, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and a vascular endothelial growth factor receptor antagonist. It contains a vatalanib.
9447	-1.8891525 2.1361005 -1.7705622 -1.7076869 0.40142542 -4.0430346 -3.512122 1.4935355 -0.4007365 -0.42368183 2.4581864 -3.242604 0.32768887 2.9481056 2.100591 0.699605 1.6799957 0.38912582 -6.089617 3.0311122 -2.5181537 -3.0004432 0.93871754 -4.168421 1.1370628 -0.6594685 -0.60307467 3.1937428 -1.1511638 -2.370497 -1.0258558 -1.5835092 2.9291391 3.3421075 0.07396336 3.7531104 1.4768533 1.2615315 0.6829577 0.27864224 -2.3768857 0.7587087 1.0194204 -3.2773337 -1.0801493 -0.9262305 3.5988219 -2.2226386 -0.746514 3.0713198 3.326008 0.534876 2.0426056 2.1709762 -0.115555435 0.9030389 -3.250513 -2.003904 -1.7546659 -0.24097282 -0.8069672 -0.6827559 -0.22197701 1.6538266 -1.6160977 0.83805835 0.97775507 1.6122391 -1.1910616 2.2829597 2.182945 1.8074903 -0.37301898 -0.4206121 -1.6613892 -1.595558 -2.2127385 2.827003 4.364064 4.030157 1.0751145 -2.6522026 0.1275201 -0.22221284 -0.022026118 -1.2145482 -1.149146 0.3980793 4.086162 -0.656922 -0.6318775 -3.2120595 0.21983726 1.8099505 0.7442025 1.1570753 0.09255239 -0.21576443 -4.458288 -0.0764236 0.17381625 -2.2998204 -3.915756 -1.5430927 2.0197737 0.2669388 -1.1002041 -1.4222146 0.50978565 0.26542115 -1.0631078 -2.4652107 -1.6017519 -1.3980587 2.5460284 -1.6915348 1.8338741 1.005399 0.13224837 3.0299342 1.2018425 -1.767387 -2.774538 -1.6191034 2.852242 -1.7415367 2.6533327 2.4918458 -0.92652047 0.28158924 2.0044532 0.28285986 -4.9922786 1.4157549 4.2952952 2.7605875 -1.0002874 -1.9400921 3.0297132 2.950291 -0.6144645 -0.6781353 -0.84507036 0.8665492 4.753106 -5.3358474 -1.9937369 1.4726537 -2.966545 0.7564095 3.5345356 -2.169774 -5.1772704 0.90844584 0.3717459 0.82236594 4.112176 -0.29717582 -0.633253 -2.9989471 -1.1042635 -0.9018798 -1.7632024 -0.6993191 2.59091 -3.0031877 6.8284535 2.193484 -2.4793565 -1.6713555 -0.40814427 -0.25062966 4.0422063 -1.3875362 1.8967526 -1.3048288 2.8289752 0.17793202 -2.3769665 0.5749698 3.464599 -1.0680177 -4.1756635 -0.99044853 2.456446 -0.035526484 -3.9898345 1.1856165 -0.8809196 0.48959097 4.4112206 -0.045250475 0.45136678 -0.5190519 -3.606853 -0.71995914 2.2989354 -1.4583626 -0.86016804 -1.7078453 -0.035390086 -4.1887054 1.1767794 1.9452114 -0.5781552 -0.039899863 0.6019839 -1.4590025 3.1751814 1.5284857 -1.6160386 3.7555199 0.9320508 -0.102541275 3.9657416 -0.16894528 -2.475048 0.2560604 0.42322382 -1.6739738 1.4829271 -3.0380735 -4.0356565 -0.16566809 -3.4425893 -0.07581749 1.8927362 -1.4806671 0.75305384 -2.097911 2.0966318 4.9500685 0.5412473 -0.9112056 -1.3905399 0.4334454 -0.30974156 0.5173962 -0.7579121 0.03582389 0.04892845 -2.4841673 -1.5935248 1.8507015 -0.69635874 -2.451447 2.4816327 0.5659579 -2.5037322 0.61488 2.054525 2.6890996 1.14937 -0.54159135 -2.5854132 -0.822994 2.0820727 -2.1606503 1.212797 -2.9105465 -0.5526848 -1.4426682 -2.5751543 1.6299651 -3.9782035 -1.2146208 0.4089951 0.52344763 0.6160533 1.5887874 1.7106414 -1.0135494 0.7814672 5.553571 4.6160197 -2.4944408 1.3852963 2.9492702 -0.8222621 -0.36579937 -4.249857 -2.8638382 -1.1262313 2.456983 1.4670515 -1.3832822 1.9674534 -0.84347975 1.9553264 -0.3136839 1.57595 0.53202134 2.2739198 -1.9710174 1.4064026 -1.6209898 1.6846908 0.041410096 1.4842956 2.1599436	5-chlorosalicylic acid is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid (salicylic acid) in which the hydrogen at position 5 is replaced by chlorine. It is a chlorobenzoic acid, a monohydroxybenzoic acid and a member of monochlorobenzenes. It derives from a benzoic acid. It is a conjugate acid of a 5-chlorosalicylate.
45101966	-0.46999127 10.685533 1.8268244 1.645691 1.2954197 -22.41183 -1.1939932 -1.23306 11.630579 5.371811 -1.8675913 -7.1998854 -12.696359 8.677704 4.257578 -0.9297542 6.218709 -8.636796 -28.96154 13.844325 -6.718698 -16.3927 -12.141391 -4.7328925 -11.35464 5.414333 0.2646916 6.7122273 1.7071869 -5.2619686 2.8712966 -0.86522275 4.2895613 11.765188 21.578318 -2.7259192 -8.769514 10.733025 0.9164108 -0.6264334 -14.381913 3.866632 -1.1245277 2.7142072 -4.1459904 0.03647849 -2.2937229 7.577944 -2.2039025 23.180033 6.551034 -4.75156 10.382554 -0.050258733 15.425457 1.4497669 -5.5173655 10.53917 -5.7610035 -4.3094864 3.7006757 -8.07518 1.4219007 8.72482 -7.2575264 -1.6815957 3.8570123 7.135452 -3.2396638 -7.5872383 0.9594381 7.8284082 -11.661497 3.4189563 1.1030779 -7.9519067 -17.065184 14.322028 0.13475132 3.9068177 -10.483454 -8.527554 -5.4301114 5.0120964 5.677002 -3.4393544 10.124898 1.6607736 10.466368 -5.298686 -0.5045396 -1.7283627 -2.7472155 2.9007301 -3.0608652 -5.510905 7.8918133 2.3034456 -0.0038913041 -3.8067098 12.896337 -0.8791134 -15.12244 0.62288654 13.245208 3.9996853 0.45661372 2.0329762 1.0666819 4.7879024 -7.9693646 6.562332 5.6332607 -2.0578902 19.360357 -12.174859 -3.106758 5.5175157 11.743255 9.388503 9.699202 2.3531632 -16.86177 -2.5217242 5.7757688 -20.996984 19.348644 7.8480396 -15.718998 7.753067 1.8365785 3.494077 -12.331054 17.804152 25.732096 3.9863565 7.508971 -3.6443062 13.894138 14.024334 -7.8898253 -0.20126425 4.724681 3.7568572 24.052368 -4.4590306 -10.823178 20.38849 -14.796472 4.0230813 11.8492775 5.3361373 -7.887125 2.8376722 -1.7537775 8.537035 22.84458 10.864266 19.213064 -5.343568 -18.86117 -0.34341508 -9.837572 0.60898954 5.249108 -3.6936448 32.50166 7.8277903 -10.069221 -2.0929623 7.983582 11.012696 9.28625 -4.544692 -2.1384788 1.8677162 11.856364 12.0174055 -2.4707375 -2.0800471 -13.781085 2.7110891 -10.655803 -2.4964602 3.0373194 -4.1912837 6.2966866 -12.883978 5.952193 -1.810211 6.6823378 5.866335 2.15951 7.311776 -1.106796 10.173723 0.736874 1.0786438 2.319142 2.4764602 1.6302292 -3.1940024 7.467768 13.111026 8.242435 -0.84635854 -3.7897663 1.0965931 -0.31202078 9.368412 2.5303285 -1.1711855 -9.184219 -3.8341985 -5.4726315 10.126014 -0.5938206 0.6933561 4.000672 -7.805615 -2.5131707 -5.274226 1.3836169 11.570044 -5.001718 -13.475602 -13.641999 -0.7474053 5.3046784 5.5678887 0.28911912 3.111338 4.140935 4.5922465 -3.2278605 3.1149592 13.761279 -0.3874 -12.767324 -6.168823 -5.3131933 -4.170632 -1.0407507 0.15491895 7.7606206 2.0608346 0.2876821 -7.753663 -1.6210934 -2.9468234 3.1987963 2.6747618 -7.6860104 8.635361 8.931456 11.250321 -0.34239143 -19.428225 -5.378603 4.8378673 -9.142393 -5.46536 2.1786828 -2.1536298 3.8776646 -6.1410294 9.903406 6.731387 10.509838 -0.5267997 0.11121467 1.6902301 0.087034374 -1.7912416 16.924683 14.632533 -0.36179924 -8.978515 7.308907 7.106653 3.6344202 -7.3419175 3.3170447 -0.18438718 9.648915 -12.339444 -7.320611 -3.6964881 11.530359 3.345799 3.5550728 -9.315477 19.370064 -1.0000868 4.5885367 -16.691471 -0.7066332 -4.0473423 7.0276165 3.6692626	3''-deamino-3''-hydroxykanamycin C is a kanamycin that is kanamycin C in which the 3''-amino group has been replaced by a hydroxy group. It derives from a kanamycin C. It is a conjugate acid of a 3''-deamino-3''-hydroxykanamycin C(3+).
5381287	-0.44215578 6.5405717 0.48049918 -3.3375034 -5.977464 -6.2265863 -2.8568144 -2.880962 0.8793592 4.830506 9.179173 -6.124201 -2.31452 12.330883 2.6252987 -2.063991 9.7288265 -3.678651 -18.758894 8.61309 -6.6387534 -11.624173 -5.7787685 -2.3871043 -10.776861 2.1000433 -1.1029633 13.230849 0.21173912 -7.5712395 4.418493 -3.6493046 -2.4194279 10.362186 12.901364 0.67406046 -4.79985 6.9556055 -3.7679913 -2.002877 -5.336313 4.673503 2.2779675 -8.15841 -3.6388798 -8.888014 0.29194415 -0.38556376 1.4771343 9.796204 8.292995 -4.456645 6.5307565 2.4703598 6.966881 7.2479625 0.29925776 5.415658 -4.214956 -3.6504567 2.9100919 -6.5624595 -0.016269773 15.665249 -3.1096995 -3.0508595 7.870959 4.900093 4.442602 -3.2985396 -5.0143104 5.762702 -11.457134 1.141604 0.88295376 -1.9613644 -8.85803 11.909334 2.3993323 10.236096 -9.724879 -2.1767094 -1.3830497 8.428096 6.0666575 -6.3223667 2.859085 -3.4295928 15.351314 -3.7853403 -1.9285313 1.2833747 -0.5688642 2.134779 -2.5436628 5.809904 3.4575822 3.384455 1.7834692 -2.2964637 8.303852 -7.601521 -6.7614775 -2.7321763 5.563364 4.927305 -1.582729 -7.315131 -3.579755 10.015961 -7.1457534 -1.3405584 -4.536956 -1.2186297 7.164149 -3.8550656 -2.2280724 -0.012149714 7.313966 3.8287861 3.8493009 3.6813576 -5.961651 -0.24517079 8.461908 -18.039482 14.105662 5.2241716 -5.7024264 9.192117 5.691036 -0.3387698 -12.956611 11.412562 13.652756 1.2055838 1.7503005 4.218902 13.816775 8.805016 -6.3344183 -1.9093485 -3.063189 3.8171103 10.738651 -10.858983 -6.9818635 9.832455 -9.715717 -0.5374853 -0.5729145 1.1169599 -11.685333 6.7844234 0.5523606 0.31115198 9.083145 8.065663 11.546557 -10.081469 -11.610296 1.0848985 -4.9375577 -5.6591444 -0.28215298 -1.62059 18.658522 9.267663 -10.650763 -0.08916196 3.9072778 12.348514 0.94853294 0.86694914 -3.9210315 -5.6075025 8.41464 10.64972 -3.9481792 -4.571768 -2.7806354 2.0942945 -7.226881 1.6538279 5.2254367 -1.1105487 -7.345389 3.5953825 6.5151777 3.7409732 5.422221 7.4371085 3.4998856 -4.360294 4.733442 0.31337613 7.044046 -0.29096168 4.6162395 3.790844 0.50112075 1.7186656 5.497274 11.835479 2.517824 -1.0578476 1.461243 0.18287583 2.0556147 4.569765 1.8573412 -1.6468898 -3.1634803 -8.402754 0.4340251 4.9760957 -2.017616 2.5641992 4.912563 2.0767465 4.215675 -4.182802 -1.6987686 4.839707 -10.262493 -4.6681685 -4.853026 2.4896154 -2.264558 5.712985 3.519702 5.2073464 -0.1105324 -4.5429707 2.2108183 0.4034062 6.6279206 -0.2640643 -8.112798 -7.8245673 -0.8197869 0.35607576 -3.6301446 -1.662648 2.2335687 -1.789443 0.61057615 -1.7979108 -4.2255554 -4.9527884 4.1971183 2.6004891 -0.64301336 4.6631804 2.686443 5.9374814 5.7514253 -7.161704 -1.1373127 1.5211203 -6.906327 -1.7543607 -4.823755 -0.27125823 -0.4366128 -2.7344947 2.5655158 0.11787231 7.5106297 -3.4487731 -1.3222086 -4.661587 -0.76133096 3.2324433 10.634952 1.2158139 -0.28267527 1.094749 1.6151121 -1.4055185 -11.173425 -2.673206 -5.699377 7.4600897 7.833367 -4.3921905 -7.9274187 -0.042112455 9.900566 1.6155275 5.8290195 -4.9192934 17.107248 -4.2810764 -1.6551975 -14.035497 -0.3169402 -2.8937726 1.2004315 9.68204	Pederin is a polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent. It has a role as a bacterial metabolite, a vesicant, an antineoplastic agent and an antimitotic. It is a polyketide, a cyclic ketal, a diol, a member of oxanes, a secondary alcohol and a secondary carboxamide.
7797	2.0071387 2.5503404 0.86405283 -2.5677085 0.024758339 -1.4249018 -2.222411 1.8236591 -2.5802925 1.9730154 3.4406521 -3.2584891 1.5069628 -1.0225518 -1.2371565 -2.2819483 0.8805827 1.5561075 -3.9244032 0.13985163 -1.6769977 -1.035468 0.81407475 -3.8439884 -1.3000641 0.88569194 -0.1712192 2.9718645 -2.7429264 -3.1994562 0.29612225 -2.3721097 -1.24837 2.7931697 2.7270126 1.7895515 -1.3429152 4.837019 0.31309515 2.9976637 -1.2056972 -1.434581 -0.100679085 -2.0665004 -3.6380248 -0.41712642 -0.70363986 1.3180819 -0.0049708933 2.7028258 3.1174917 1.1262338 1.6277392 2.7742732 1.539889 -2.0677843 1.126045 -1.7713044 -0.77232206 -0.70670223 -0.889275 -4.2799535 0.41280752 5.514762 1.9615519 0.95467603 0.21504904 -0.98269683 2.242818 0.38665587 -0.4765315 -0.7006562 -2.8067465 1.9314247 -0.8384562 -0.037082568 -1.3657262 2.7968378 0.35017443 0.6977681 -2.4065483 -0.5631469 -0.32566702 3.0717921 0.8998048 0.01738273 1.1003739 1.5483488 5.2270455 -2.6186252 0.9650795 2.8495386 1.557072 0.6400698 0.5702979 0.3288442 1.9441448 -0.07287636 3.101489 1.6946089 1.3539099 0.72348714 -1.7242396 -0.2151944 -4.2777867 1.9621776 1.1655796 -0.9348436 -0.10424803 4.120806 -1.5279682 0.874821 -3.6843066 -0.8263725 -0.19005655 0.6998275 -0.3262375 1.9981941 2.2422113 2.4452233 3.983274 0.5247781 -1.8101382 -0.94477445 1.6236433 -5.397075 3.2046645 3.751403 1.8944707 3.331016 4.7867126 -1.8833897 -2.6363149 3.1236312 3.1973424 0.4350127 1.4047297 2.1482248 5.4465632 1.4271554 -2.527701 0.6753756 -1.5648228 1.2843628 4.344984 -6.316233 -1.862889 3.6053479 -2.7790442 1.8225244 0.5398633 0.5809761 -3.428472 1.2073336 -1.6550668 1.0330404 2.75359 4.350774 6.358325 -1.2219219 -5.529477 0.6902959 -2.8102577 -2.8757696 2.64823 -0.42487654 3.6841488 4.182586 -3.5932615 2.840872 2.737567 4.4549613 -0.6856852 1.7885795 -1.2037177 -0.37642765 5.8041315 3.184638 -4.3125305 -4.7411833 1.083661 0.6342488 -2.361125 1.1199862 2.9353662 1.2521431 -1.4539679 0.9713105 1.0126568 2.8091965 0.5280345 5.2027783 -0.22937512 -0.1265514 0.43366674 -0.49663234 1.517042 2.540631 1.4155158 1.092176 -2.7252102 -0.7608672 0.84191805 2.38629 -0.25194997 -1.6942245 0.56052864 0.8363169 0.1652007 1.9744663 -2.268874 -0.51292634 2.521469 -3.4266481 0.92848104 0.5165998 -2.7348464 -1.7761604 3.5518048 -0.2906096 -1.4093019 2.6670773 -3.0364192 2.521778 -7.2982025 1.5075347 -1.7722458 0.81793875 -2.3906558 1.2123439 1.378592 0.8989217 -1.7299256 -3.3903549 0.63565814 1.809187 4.930594 -0.4101869 -1.7125852 -0.2748165 -0.11586991 0.043179907 2.0509284 -0.30461973 0.6128509 -0.06474771 1.9754174 -0.47141746 -1.6408046 2.2127204 2.440082 -0.22717752 -0.7773475 -0.97774476 0.9253883 -1.3254719 2.2310407 -1.9341966 -1.9349883 -1.9858336 1.2797225 -1.8081925 -1.6273876 -2.4824529 2.5887842 0.2413084 -0.35042113 -2.093205 2.9685187 -0.7891836 -1.1361966 -2.0562186 2.0824785 1.4630846 0.97785753 3.1285958 -1.5533463 -1.4557867 3.0808606 -1.1574991 -2.4468381 -0.22783566 -1.3391669 0.1868135 3.4009378 2.0659409 1.8238344 -2.271342 2.2718637 1.9749329 4.2456512 1.6632595 3.4536731 -0.5642144 1.9203794 -3.5004828 1.420021 -0.0110441595 0.894677 2.6907282	Ethyl heptanoate is the fatty acid ethyl ester of heptanoic acid. It has a role as a metabolite. It derives from a heptanoic acid.
12310779	-1.509546 6.154122 0.9788879 -3.1458402 -3.5321236 -7.759377 -2.6849122 1.3698694 -1.1719517 0.5434333 3.7621877 -5.918371 -2.158306 2.057186 -0.36878753 0.64126325 -0.8564898 -1.4792185 -9.435017 3.8548071 -5.3484993 -5.4289317 -1.5021638 -4.511149 -2.5380893 2.3989422 1.7260907 2.630378 -1.6189795 -5.586888 0.9957075 -3.5804515 -1.059412 3.8746605 4.035447 4.1322384 -1.8505427 3.7098672 -2.542488 3.353371 -3.7288105 -0.27956295 -1.6199288 -1.5741082 -2.872849 1.5641048 -0.05433117 3.2087748 -2.2662728 5.296071 3.9210203 1.6306815 1.2115988 1.6652526 3.277484 0.8142439 2.0889964 3.5068974 -1.0335091 -2.0336401 -0.12469159 -5.1130505 4.310087 4.6746764 -1.971872 0.18412097 3.7759492 0.6348819 -2.1428697 0.882519 1.7444549 4.644876 -2.9017076 0.38077894 -3.1340666 -0.81926614 -3.2210891 1.3392977 0.7653451 3.0302005 -3.3847704 -3.3799853 0.23283425 2.1226668 2.25211 -4.663148 2.35037 3.4671507 5.6697574 0.6368016 -0.50611264 -3.7179742 -0.42403477 1.8034083 1.9503633 4.104096 0.120585665 1.0815977 -3.1239898 0.5085867 3.5510437 0.08540704 -3.828948 -4.2752285 0.92146766 -3.2665064 -4.2393847 5.30516 -0.5310916 0.018122483 -1.316982 -3.8989654 -2.7125833 -1.0020914 2.4861765 -1.9201429 -2.6460176 3.0004709 2.369724 3.3156078 1.4243894 2.6279273 -5.478348 -0.4357654 0.9175477 -1.7152785 4.047689 6.662818 -3.1694436 0.5970745 2.5051644 3.2030778 -4.1771626 2.2959948 5.8101883 -1.4390328 -1.6420467 -0.78845316 8.423934 -0.20263 -2.9974766 -0.5536887 0.18450558 3.4785273 6.787882 -6.6460285 -1.2261478 2.5301936 -0.93079925 1.0979128 0.9496949 -0.22317825 -6.622213 1.8067764 2.1021886 1.8519067 4.7841315 3.590162 4.677011 -1.4993522 -3.8586166 0.13703904 -1.0626209 -2.82991 1.2818323 -0.042271316 7.655491 -0.5960968 -0.9202809 2.4792116 -0.23686786 4.8086457 2.3432555 -1.9841315 -2.9901853 1.2448597 7.8757334 6.6162333 -3.3595629 -5.965687 -1.5741911 -2.0341334 -6.0185776 2.4094465 2.264713 0.25172046 0.0089863315 -0.43375468 3.5952468 2.3814225 3.0057025 4.1930127 1.5416209 -1.5938684 1.2517164 2.1684985 2.3267717 1.6111364 -0.33091816 -1.8726178 -0.6804302 2.317068 2.43744 1.7883904 3.0771542 -0.71273077 -0.89702106 0.008841202 2.6031358 0.7967165 4.637029 -0.88256264 -0.55295455 1.7030742 -0.17092451 2.4922895 -3.0856874 0.3506095 4.3309126 -2.2939813 -1.4717784 1.0406654 0.078646034 3.5221925 -5.059122 -0.6968249 -2.6592166 3.2861996 -3.4240842 3.7296605 0.87696576 2.580449 -1.6503532 0.5031417 2.618344 -3.7309504 1.3159919 0.29475248 -4.0527186 -2.6467564 -0.7040604 -0.43837345 1.2512273 -0.92940116 5.718914 0.43497822 -2.638371 -1.3517848 -1.7309954 1.8692372 4.2799244 2.2963498 -0.67393047 4.2080927 0.088676035 -1.6013948 2.0961018 -2.108343 -0.8998137 2.856977 1.6330879 -3.0987484 -0.16535096 -0.9281144 -0.19480616 1.2468126 3.2764037 -0.048944376 4.145572 -3.984467 2.1590316 -0.75971115 -3.607094 0.38709256 6.3566546 5.5164013 -1.4899508 -3.411694 0.18871212 0.34836537 -1.159934 0.73508215 1.3087533 1.6848967 6.935704 -1.2816114 -2.0533226 1.1765896 4.5861096 2.2840047 3.3033087 -1.8536892 6.0956535 -6.418742 -1.7035449 -5.77369 -2.961163 0.26512462 3.9703226 2.3588781	L-galactonic acid is a galactonic acid compound having L-configuration. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a L-galactonate. It is an enantiomer of a D-galactonic acid.
44419680	7.8742046 15.614611 5.1795425 -3.979824 -6.7306943 -30.152685 -2.114442 -4.6432357 23.567749 15.2133 12.189605 -16.334524 -20.36953 29.0677 12.23588 -2.4236596 29.583052 -15.113945 -46.548122 22.527424 -10.790484 -37.324627 -27.339985 -2.1253324 -27.09381 7.7563667 -0.75292075 27.699575 4.431419 -16.472353 9.990351 2.0855885 1.0992646 20.531475 42.705154 -5.254487 -8.958375 21.499264 -4.5814743 -3.4998493 -28.095366 12.188016 17.512104 -4.1884394 -5.880884 -1.8279412 -0.9663868 8.324887 -6.005935 35.091137 17.881239 -15.5546 19.01616 0.32060653 24.430674 17.416672 -8.533202 28.196236 -8.863343 -2.105892 17.523167 -22.16177 -4.8132734 30.923315 -14.334119 -8.253298 9.530378 11.99112 1.9780021 -19.766394 -11.681869 5.034386 -24.238546 5.0377116 9.316724 -13.669026 -23.620705 33.797592 3.9985979 10.621878 -18.07587 -11.442713 -7.7249837 16.475645 9.517359 -10.726078 17.682142 -6.0758567 25.708649 -10.42986 6.3568525 -4.400317 -9.80785 4.7736673 -5.0291114 0.34608015 10.776695 10.433185 -7.2434 -11.017618 17.442698 -17.793192 -26.446924 2.922371 24.717676 17.68317 -9.414133 -13.544119 -4.567184 20.287056 -21.228922 19.699385 14.43938 -4.913899 34.77374 -22.25928 -7.110154 3.4799244 24.820015 22.679895 17.390436 12.0919895 -21.952574 -7.932198 22.686485 -46.872833 34.970417 14.790471 -24.149832 21.46715 -3.0026288 6.2062283 -30.647236 26.07249 44.267384 14.475995 14.359994 -1.7996961 32.70911 30.12299 -19.557783 0.79647857 8.932193 9.564723 30.29628 -16.861864 -23.001759 29.919119 -23.094742 1.3051686 3.535931 5.9613 -18.809813 8.991734 7.9088616 8.538575 31.136429 20.290873 38.044712 -12.903654 -31.521723 3.7666774 -18.164598 -2.950337 -10.388498 -0.7711929 56.45198 14.001056 -23.909576 -8.237516 15.622178 25.41322 9.874393 -3.210727 -10.442572 -2.3698025 11.052525 23.669886 -7.338513 1.8868967 -26.106403 9.789402 -25.182299 0.2561466 8.160689 -4.78784 -1.1196864 -10.878223 7.9260225 -1.0142757 18.809942 12.344225 7.804162 1.2623982 10.915165 11.168557 11.41665 -2.0167458 6.2267365 8.067477 8.034874 7.331349 13.842282 31.595947 14.796497 4.870687 5.2119164 1.502327 2.7566915 20.196241 4.4284163 -7.376742 -23.190813 -17.655676 -4.326652 14.489877 0.94534045 -3.224667 6.967327 -3.7434764 5.3183675 -12.889145 -6.5268846 11.345548 -3.118393 -28.47775 -19.17932 6.90924 11.58335 16.458763 -0.9465498 4.7943172 11.033979 -1.0028288 -1.6189951 6.649618 20.668232 -0.13023126 -25.360785 -24.281641 -12.5775795 -2.8264685 -10.97816 2.4750607 2.947698 0.42420107 0.3087027 -1.3337134 -10.203551 -13.064033 5.5514493 5.1534667 -13.362941 11.078526 11.404957 27.371721 5.7626557 -27.978033 -5.733811 6.321502 -25.8601 -4.1074543 -3.8789735 -0.82396764 -1.8432736 -15.087104 13.148328 5.5804596 21.837042 -6.1386724 3.173909 -2.7700803 -4.5731373 14.29199 33.591904 19.524029 -5.0605936 -5.9648747 3.9216678 1.8620088 -12.177347 -12.99279 1.4439071 2.826946 10.709693 -20.713926 -27.660624 -8.674852 30.511948 11.048404 12.2032385 -12.337746 44.984406 5.2385335 -0.9287769 -38.62098 -1.8702095 -12.360481 14.198471 13.984359	(3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-L-arabinopyranoside is a triterpenoid saponin isolated from Myrsine australis and Ardisia japonica and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a tetrasaccharide derivative and a bridged compound.
7923	-0.2856484 2.1588743 -2.3527796 0.6130583 -0.57268703 -2.3988783 -2.3876352 0.8471774 0.32338256 2.4792018 1.7174294 -1.9661692 -0.44971943 3.9868665 1.7757391 -1.1334795 1.100612 0.67145205 -3.5124063 0.6422253 -1.6022288 -4.0027037 -2.1940334 0.6293719 0.41351673 -0.14825891 -1.0833497 2.4982264 1.080001 -2.7245333 -0.24358775 -1.8679714 1.1972331 1.2778744 1.3207412 1.3551136 -0.071738556 1.0183383 -0.40577924 -0.75404763 -0.2717864 0.8258327 2.5345092 -2.0922885 -0.0131171495 -1.1958662 0.72193515 -0.4609056 -0.7439938 0.88243556 2.730563 -0.11305773 2.7475395 1.4199858 -0.20219912 0.5271221 -0.7876357 -1.594297 -0.033141956 -0.45958146 2.0543203 -0.3644752 -1.3407782 -0.6688099 -0.13510919 0.28120452 1.7975359 1.2824161 -0.5017385 0.49097043 0.16614681 -0.4463541 -0.58778197 0.13841149 0.47699526 -1.6556797 -0.5025838 2.7139912 1.4490758 1.9814925 0.41485643 -1.7900946 1.4790168 1.0313005 0.48849627 -1.6877565 0.80556846 -1.0228593 2.8908458 -1.4481215 -0.018815733 -0.20159814 0.38084334 -0.79219854 -1.2422602 0.9111237 0.047495507 0.4921769 -1.9893456 -1.4434098 -1.7602111 -1.9878281 -2.4316926 -0.87028337 2.3419793 0.21228969 0.1495484 -1.576438 0.08585892 0.759231 -2.4518044 -1.4318643 -0.93084013 0.14891766 1.9211994 0.52451915 0.41023502 -0.7706499 1.3925544 1.2366813 1.2945522 -0.736033 -2.4509356 -0.7309527 2.5650818 -2.7495534 2.435878 1.420975 -0.97501564 1.4743167 2.2411232 1.0790672 -1.6716863 0.0010500476 2.6522796 1.9804058 1.3162247 0.41241473 -0.2544704 2.0033119 0.83786714 -0.5470172 -0.24010405 1.9641954 2.0633647 -0.036377203 -0.85674524 0.06546279 -0.86685926 -1.9516644 1.7651052 -2.364551 -4.1336455 0.4703873 -1.1986403 -0.8198483 2.163052 -0.49367392 -0.23894352 -0.6366918 0.16751513 1.0678262 -1.3786322 -1.842644 2.1724846 -0.9170457 3.0722928 0.969861 -3.0034099 -1.377653 0.16568443 1.5259161 1.7854149 -0.6447743 0.69431293 -1.4475429 0.96171796 -0.36552754 -0.27537727 1.7403796 0.40460944 1.4732943 -3.202949 -2.2944162 0.30762213 -0.011967033 -3.4168549 2.1861188 0.61033845 -0.24535438 1.4773092 0.27630147 0.7123579 0.5011928 -0.86306 0.09908092 3.0545502 0.72141993 -0.35540524 0.7236812 -1.706792 -3.8900375 -0.5705522 1.812189 0.55333143 1.2551088 0.66987205 -2.3169394 0.96442693 -0.06823848 0.2810428 2.1579795 1.3399351 -1.3219054 0.9034189 -0.51269263 -0.86082435 0.3198371 -1.0327902 -1.3250612 0.8778511 -2.6771173 -1.3441585 -0.23565558 -0.9271856 -1.7964454 1.1246836 -1.2457762 0.8785352 -0.97547054 0.89321434 2.5849338 2.9507856 -1.1359317 -0.4744423 -0.35756364 0.54575694 -0.46541023 -0.5360054 -3.2258844 -1.4656593 -1.3902674 -3.0055637 0.6626975 -0.68138695 -1.2804996 1.1394285 0.28777325 -2.3030663 -2.0338736 1.8480926 1.952588 0.0044631585 1.2615762 -0.31724182 0.417988 1.7270267 -0.15902162 -0.5626089 -1.6442941 -0.37752986 -1.3794289 -1.4071736 1.0947372 -2.010313 -1.0402231 0.50295514 -1.0574641 -0.013001606 0.9028278 1.1948444 -0.5128981 -0.767865 1.5345097 2.4226403 -0.46806794 1.0548095 1.6946625 0.56292117 -0.84678805 -3.230864 -1.7175604 -0.3198514 3.2884371 2.5776806 -1.4055405 -1.5822518 1.1382041 2.0040596 1.3898859 -1.0651772 0.8947803 2.6185863 -0.23899934 0.52762985 -1.5136068 2.4537323 -0.63265675 -0.6926428 2.6135857	Maleic anhydride is a cyclic dicarboxylic anhydride that is the cyclic anhydride of maleic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a member of furans.
67706172	-2.2474105 4.2858124 0.8368388 -6.463727 0.98147446 -8.919022 -2.766121 2.2416365 -4.9192743 2.5742316 4.680788 -5.5114956 0.8933396 0.68301904 1.6710422 -3.1861336 0.62444174 -1.9109623 -7.148571 4.404598 -6.6648855 -4.0757685 -3.3508334 -7.6987796 -1.8257277 1.729875 3.1716232 5.78436 -3.2829382 -7.3477716 -1.6418812 -3.5157058 1.0409164 5.2336392 1.8236374 4.8720565 -0.76275045 3.9983847 1.4010917 6.8879666 -1.8845342 0.7069682 1.2308925 -0.08786893 -7.784457 -2.176146 3.086444 1.0394129 -2.375763 5.7675223 6.430327 1.2413564 1.7679346 4.858132 4.67784 -1.8753139 2.2180192 0.4508475 -2.1796908 -1.1491733 -1.0003138 -3.071152 4.639774 5.068409 -5.2365384 4.6570635 1.662699 1.0563706 -0.98325664 1.6339226 0.3320633 4.892809 -6.5311484 0.96989393 -3.406033 -0.57643205 -5.033735 -0.24877717 0.8947713 4.476666 -5.8483663 -2.9614625 -1.2899925 4.4390087 2.538455 -3.8286543 0.49669898 1.3960228 4.9558916 0.79145813 -0.7224721 -0.89949024 -0.13089788 4.697138 -0.46005872 0.03475725 0.050716728 -1.1862941 -5.266682 0.9949189 0.42805833 2.000559 -3.5645046 -3.8227472 0.7784042 -1.7537576 -1.9883621 -0.964334 0.37340635 5.9443674 -4.7770386 -5.186921 -6.850802 0.07919937 1.2545799 -4.421766 3.2354426 4.744419 2.7785866 5.7081957 1.2634816 1.0105696 -3.4312077 -1.2376894 6.6838274 -7.1238694 8.743174 8.809894 -0.8186902 1.8627375 8.498445 2.411321 -7.7298837 7.6120086 4.7884054 -0.18790247 -3.8751657 -3.1529424 9.198547 1.9013392 -1.5647813 -1.77378 1.7049798 7.211785 11.283356 -9.237582 -0.86571646 3.7663844 -6.9598255 1.1593901 4.129856 -2.971993 -7.6068664 3.2724936 -1.2199892 -1.2639419 4.1664104 2.3377883 6.6930866 -5.5817995 -9.047253 0.56368005 -3.812613 -6.2684746 3.1724463 -4.7108035 10.611938 5.0616107 -5.5295224 -0.24701145 -1.5001612 3.3380034 3.3083065 1.6314266 1.2124337 -5.0554852 11.838403 7.409184 -10.334251 -9.900004 7.743823 -1.7673599 -5.057017 3.1548598 5.562518 3.6356127 -6.002054 1.0492489 1.964259 3.8416662 8.131474 3.3519013 1.6713996 -5.666022 -3.6002529 0.26421064 2.406597 2.2739708 2.1290011 -1.8641338 -3.8778055 -6.8195457 1.2517538 4.9607573 -1.7365348 -1.7037655 4.5870786 1.3818219 5.5772634 3.6780343 -0.5246856 3.0198765 1.5809829 -0.7507277 4.713528 3.7674775 -7.7757816 0.8485316 3.1289093 -0.8853818 0.8542901 0.3558113 -5.7356153 1.473102 -9.9054785 1.7670238 1.2468638 1.6914672 -4.440588 2.7853806 1.1522325 4.7847314 -5.1040206 -2.990221 0.7910549 2.061917 1.331653 -0.2732527 -0.87623715 1.090882 3.3495991 0.22952701 -0.2498425 -1.8947364 0.9187235 -4.5650535 2.1241753 -2.1846383 -5.8621917 2.772501 5.299933 4.7772403 0.9719915 2.2005224 -3.9556222 -0.30685073 7.6568027 -4.4669094 1.1024226 -2.810169 1.3872474 -4.9987993 -5.223605 -0.7679999 -1.4812794 0.39624822 2.673165 3.0774043 6.3436337 -1.0140443 -0.5197296 -1.331471 4.2870393 8.361453 9.12731 -3.1730196 0.15698154 2.550704 -1.7212598 -1.7294717 -6.611801 -2.5388439 -2.3127105 5.578446 6.5052004 -0.32653227 3.273196 0.7773046 4.746231 -0.56882805 9.704964 -0.12023166 5.727028 -3.919821 -0.6754122 -5.764733 0.7840105 0.31540993 4.1347 2.456275	N-acetyl-L-methionyl-L-phenylalanine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-phenylalanine. It is an acetamide and a dipeptide.
6420258	1.7089969 2.7381642 0.6710919 -2.7166343 -1.8786864 -0.4755633 -2.5225105 2.196902 -2.1762674 3.326968 2.716162 -1.4270083 2.1061554 0.47732684 -0.8618515 -1.5552645 3.30391 0.75709724 -2.9939356 0.89992255 -1.4635476 -0.0962587 -0.857214 -3.1362896 -2.230323 -0.6120469 0.33309153 3.5252604 -2.505403 -2.4538212 -0.16742069 -1.836632 -1.548383 2.5454743 3.4733684 1.0229046 -0.654855 4.4254565 -0.09269734 2.0747097 -0.5839448 -1.4843159 0.32526195 -1.1226219 -2.344738 -0.7929605 -0.70882213 0.6916781 -1.2246608 2.3779273 2.9555714 0.1541466 2.1105208 2.6839478 1.2715064 -0.62929344 0.044288237 0.15347871 -0.4888568 -0.23046115 -0.30693898 -2.7078016 -0.75743246 5.7049313 1.3407936 1.0222039 0.64113176 -1.3548819 3.514777 -0.1322115 0.6805985 0.22986522 -2.1848547 1.8068719 -0.88432676 0.08260464 -2.846969 3.122389 1.411799 1.7984457 -2.5160248 -0.26496065 -0.14682236 2.7332122 0.89200735 0.11245817 -0.112288326 1.3798691 4.4843955 -2.1850088 -0.30105746 3.1383834 1.7532297 1.4878491 0.19069526 -0.6340911 1.6592928 -1.0745482 2.1114335 1.028233 1.5144362 0.12039453 -2.0180094 -0.644447 -4.3019943 1.4011663 0.7785354 -1.7630465 0.6741769 2.8370447 -0.952097 -0.25452197 -4.1397653 -0.40026155 -1.8091223 0.35161927 -1.6108733 0.67675614 2.029596 2.4199357 2.8756373 0.251262 -0.56510806 -0.9507146 1.5982568 -4.8085537 1.8952198 2.3058796 0.58052665 2.1154256 3.1064286 -2.7344496 -2.8136015 2.3875532 2.8412554 -0.28439176 0.54783416 1.3654747 5.087608 1.6869644 -2.3423436 0.35900015 -0.74805486 1.3896965 3.698008 -5.5532455 -1.5190332 3.3154252 -3.972686 1.7671089 -0.5835755 0.45433944 -3.7756298 1.7795072 0.42283165 0.4598509 1.2565905 4.834608 6.320577 -1.3660368 -4.887984 1.5196376 -1.8126806 -2.4417517 1.3890371 -0.020678699 2.5269587 3.616424 -2.5823717 2.5234482 1.7196758 2.5534198 -1.113727 0.24701676 -0.59648764 -0.6197448 5.492299 1.9857676 -2.569623 -2.3002741 1.6274714 0.3672619 -1.2086112 0.9542894 3.475534 0.49502167 -2.9411376 0.25824288 0.72858006 1.7387936 1.8239968 4.477855 -0.086733244 -0.5895643 0.20913509 0.5486276 2.6840184 1.7618257 2.0002553 1.3181868 -2.9033587 -0.62709737 1.6468843 1.9599711 -1.1395977 -2.0516732 0.5016103 -0.22897094 0.4244196 1.7726374 -1.7607263 0.9900788 1.4195122 -3.3257072 1.3861085 -0.6372037 -1.5122619 -2.626135 3.853092 0.161315 -0.721283 3.9972463 -2.399854 3.080585 -7.061474 2.0798347 -1.5869709 1.0076299 -1.9683257 0.6903962 1.2518927 -0.002549708 0.33235177 -3.6794248 1.2353946 1.4697948 4.4454 -0.86172825 -1.6739008 -1.5834697 0.30713823 0.34745103 2.421477 -1.3727463 -0.061571676 0.048879936 0.99168503 -0.7402262 -1.3449683 2.5062068 2.0185883 0.5370455 -0.13839465 -1.4546058 1.7114503 -1.4054611 2.7589974 -2.7003546 -1.2542623 -1.6922816 1.0243461 -1.2889295 -1.9891582 -3.191638 0.5620992 0.42669672 0.7648554 -0.80981994 2.38145 -0.35395622 -2.1557689 -1.2909842 1.8236885 1.6192559 0.77112466 2.0446796 -0.36948392 0.6857385 2.5161874 -1.912617 -3.973435 -0.12139629 -2.3097327 0.334888 2.3141878 0.68784964 0.48977894 -3.0449672 2.4311504 2.0871298 3.2800262 1.3545249 3.5940666 0.66876465 1.730226 -1.4771575 1.4138757 0.24160655 0.17378294 2.7120254	Ethyl 5-hexenoate is the fatty acid ethyl ester of 5-hexenoic acid. It has a role as a flavouring agent and a metabolite.
6998029	-0.167737 1.630394 -1.0285089 -3.3368585 -0.5312368 -3.8667285 -0.42545933 1.7564276 -1.7108061 0.75702405 1.4691873 -3.3975227 0.56050575 -1.7991127 -0.8624536 -2.3808763 -0.24146238 -1.0985703 -4.1084137 2.6286094 -3.0562522 -3.1449492 -1.4304811 -3.4833765 -1.4190265 1.1443577 2.230582 1.6600083 -1.7032118 -3.7224128 -0.14420114 -1.2126231 0.2835397 3.6189108 1.6374483 2.6826284 -0.12610234 2.9720125 0.09651062 4.4595213 -2.1899776 0.57921296 -0.7008636 -0.6238178 -4.2585444 0.037144825 0.24493279 0.49316213 -1.0112383 2.357322 2.636796 1.4306954 0.25418317 2.192484 1.6805403 -0.180686 2.3729923 0.2834556 -0.28072196 -2.2687604 -0.045470744 -2.218283 3.2469125 2.5231495 -2.7580245 1.5180283 2.4447093 1.5825887 -0.46140105 0.7416494 1.1375192 2.862123 -3.6446254 0.006840976 -1.6521977 -0.7143664 -2.0442612 -0.34706837 0.60805285 3.0543637 -2.9869504 -2.448012 -1.6377125 2.898121 2.1833355 -2.3544152 -0.9778557 1.9284724 2.271737 -0.2560769 -1.5605724 -0.04373235 -0.5187598 2.7710204 -0.0160499 1.1714346 0.7253548 -0.7470083 -1.6249349 0.5416952 1.7044561 0.17706242 -1.6059276 -1.4256163 -0.24627942 -1.5241623 -1.7392974 -0.21499547 -1.0103716 1.6597725 -2.015266 -1.7199029 -2.806193 0.13716388 0.88548946 -1.0509909 1.4781256 2.1403785 -0.08420956 2.66791 1.1960497 -0.7127896 -1.9039752 -0.022280708 0.50752604 -2.48496 3.6033654 3.1949232 -0.7544023 0.8910912 4.1527014 0.4126952 -2.33179 2.1222887 2.654209 -0.8805019 -1.103718 0.27177876 6.0900483 0.25870606 -0.50945365 -1.5662477 0.27320233 2.2168746 3.7540023 -4.958735 -1.5111997 2.5480227 -2.5854018 0.001360629 1.2902992 -1.0379547 -2.2831366 1.532815 -0.054603174 0.124870405 3.323159 2.4807024 2.5125022 -1.6118199 -3.8047328 -0.0690033 -1.301527 -2.4471726 0.70879155 -3.2333853 4.805395 1.7017602 -2.226921 -0.18498066 -1.4997166 1.7689873 1.6928524 1.0714196 -0.11678953 -1.2014316 4.7628145 3.7677672 -3.6779816 -4.274808 2.780631 -1.2001913 -2.3807902 1.211795 2.8369026 1.6762079 -1.6503205 0.27399978 1.4511739 2.3831651 3.437392 2.401888 1.1668426 -2.0394616 -1.0755492 0.32606086 2.5510507 1.5299999 0.9210148 -1.1696699 -2.700794 -1.0101259 0.96126866 2.5018578 -1.1586993 -0.8477742 2.211985 1.3112844 2.24859 1.7574959 1.1027792 0.40003124 -0.18323213 -0.539232 1.7266212 1.0672385 -3.098708 -0.15394148 1.8406937 0.47455794 -0.15384917 2.0192769 -2.3084538 1.9476478 -3.6606061 0.62306553 -1.2102226 2.1222394 -3.0500135 1.810573 0.08940382 1.7814282 -3.738888 -2.0591972 1.28831 1.0846246 2.1089358 -0.3660369 -0.3865317 -0.32417428 1.2306904 1.1072868 -0.2835812 0.37127638 0.8818439 -2.127706 -0.5065335 -0.47741532 -2.08654 0.1676105 3.9442668 1.1628482 -0.976894 1.1476233 -1.5681429 0.45823127 2.8641338 -1.2312776 1.0611262 -0.21165316 0.48544568 -3.0187762 -0.66511697 0.03400164 0.45514178 0.7214303 2.098331 1.6002895 2.2154527 -1.793668 -1.21432 0.28803048 1.9469774 2.025949 2.7804554 -1.1577828 -0.70461494 -0.06505926 -1.3175092 -0.71544147 -2.651223 0.29249018 0.4852523 0.6669026 2.8416286 -0.77304596 0.14057317 1.0270002 1.768937 -1.5651035 5.040173 -1.7679555 2.8070376 -1.6556264 -1.4842383 -4.3429112 0.13322304 0.7394183 2.385117 2.0207415	Ala-Gly is a dipeptide formed from L-alanyl and glycine residues. It has a role as a metabolite. It is a tautomer of an Ala-Gly zwitterion.
11755172	2.1262698 5.8849006 -4.702222 -1.3739204 -4.4598055 -9.818929 -9.85511 0.70397806 5.1678586 10.352376 0.6692748 -4.3077273 -3.4218168 16.255714 6.375123 0.95009017 11.327424 -3.17823 -15.277376 10.4490595 -7.8509717 -17.135658 -10.256003 -1.821524 -6.7903767 2.9497764 -0.7784187 12.580924 -0.2493338 -9.41472 2.5274348 -2.107954 0.41046882 9.132248 13.68786 1.3576047 -0.27648202 7.709941 -5.5186305 1.1145285 -7.2342863 7.2004795 12.915808 -2.6656046 0.6310396 -7.2737885 3.4821475 -3.2383301 -1.8911045 11.212864 11.342838 -6.6153345 10.187927 -2.7094338 6.76526 6.6320915 -3.7749724 4.10421 -3.2570693 1.1845465 8.512811 -8.892636 -4.0653887 11.881254 -5.7017946 -0.53188694 2.1011322 12.0876045 -0.038669586 -4.3385725 -2.3056946 4.6610174 -9.879343 -2.104768 2.6622198 -7.604776 -5.4684887 11.311481 5.1253605 9.591171 -6.1894155 -1.9852682 4.6418085 7.7638226 4.7742925 -8.513894 6.804377 -6.3912635 13.565365 -6.1996145 0.073048234 0.6180192 -0.76764584 3.8045661 -3.8907192 4.354555 -0.1008243 3.3687696 -5.213548 -4.494158 2.2419002 -11.350594 -12.042593 0.6336055 12.125921 2.579983 -2.3002305 -8.322367 -5.6086216 3.8589377 -6.8875093 1.9291213 0.6439746 -1.5231587 11.817837 -8.041212 2.92827 0.48740774 9.708556 7.3847127 5.386829 0.65906966 -6.4084735 -4.3038344 10.270451 -15.807547 16.548264 3.699275 -7.508489 9.924446 8.150081 7.0953493 -13.795011 8.487515 18.092367 6.598879 5.2229652 2.5639358 10.148294 14.371914 -2.7899826 -1.2198484 -2.7683272 3.326896 9.045588 -6.544594 -5.8208146 8.627728 -10.434547 1.4830126 2.4031014 -4.113861 -14.610564 4.640649 1.060843 -2.563024 12.487062 4.2867107 7.54169 -7.9859004 -9.7534075 2.4594085 -7.088174 -2.9079173 -1.6912194 -3.8044498 15.21431 6.269037 -12.06227 -5.4699044 2.515425 7.728238 4.9304824 2.3712676 -2.0284991 -3.5232105 0.6456203 9.480791 -0.56484723 4.5801964 -1.0148752 3.6457217 -9.766464 -3.150046 4.318737 -7.378433 -8.695193 2.8060884 1.8988094 2.452216 9.058896 4.3401628 2.4147224 0.37647018 0.8163935 -0.0727749 5.9863667 -1.896687 2.088354 5.441621 2.2057455 -7.460565 4.5736313 13.60513 1.5402418 4.273468 5.0002613 -4.179036 4.566205 8.466373 2.4207916 1.966416 -2.1749427 -5.5132074 0.10370417 4.0595565 -2.3075902 -1.1766963 -0.9606605 -7.4913926 3.0337443 -8.359059 -4.2907596 2.0843136 -3.4566445 -10.516873 -5.6734066 0.51001346 0.89741457 0.67493486 2.326783 3.5191445 7.091037 -4.470436 -0.14764738 1.7301786 5.94313 0.00899565 -4.4250593 -8.84112 -7.4932046 -3.9199195 -7.7358108 2.5218177 -1.910529 -4.8952904 1.4308835 1.5690765 -6.227264 -11.926321 5.6419644 5.4448476 -2.9893527 6.033866 3.9347014 7.786026 8.890162 -8.639826 0.31404164 1.1628463 -11.279736 1.4260559 -9.291621 -2.9591599 -8.903379 -4.531632 3.3723896 -3.2761505 3.762362 3.0224679 1.5208937 -1.901303 -2.9815283 5.4782515 6.754172 -4.75402 0.0060473084 1.2509234 -0.30478168 -2.519428 -11.48214 -3.398012 1.3981061 6.219672 3.7210789 -10.59504 -9.789159 -1.3192745 7.975681 5.4573035 -1.2127649 -4.530772 16.087929 -0.42136642 -4.220315 -16.645206 5.484902 -6.280763 -1.8114417 9.475955	Tubelactomicin A is a 16-membered macrolide which exhibits strong and specific antimicrobial activities against rapid-growing Mycobacteria including drug-resistant strains. It is isolated from the culture broth of Nocardia sp.MK703-102F1 It has a role as a metabolite, an antimicrobial agent and an antitubercular agent. It is a macrolide, a monocarboxylic acid and a secondary alcohol.
11966188	5.433799 17.570751 4.456987 -4.440285 4.508132 -24.151968 -0.8919003 14.967863 7.127509 15.055491 13.713816 -11.881929 -0.92124707 10.123258 6.5071554 -7.203834 12.033816 -1.9703486 -33.258526 14.105232 -19.722363 -17.997234 -18.208141 -16.489037 -17.298222 4.8750334 5.327382 19.614574 -7.687628 -13.077142 -0.5414951 1.4857748 4.8333173 17.084702 18.691526 8.212205 6.400888 17.033955 -0.12628295 3.638964 -12.022741 2.3521476 -4.490551 -8.7933 -18.371311 -0.1852422 9.602389 -0.64526707 -2.1648793 10.643178 19.454836 -0.75322896 12.952082 10.1737385 18.25206 -1.1391373 2.5898473 -0.5780563 -8.064434 -13.914807 6.595278 -12.982498 12.620557 16.745083 -6.092916 -2.2216592 6.8799014 2.5213964 5.400496 4.5750947 0.19509178 9.400835 -22.025377 10.299404 0.4963398 3.1569443 -18.66451 8.910121 6.286191 5.8371487 -7.6822677 -8.154822 -0.20651972 9.141915 2.549035 -3.4214587 13.047744 6.9924293 15.762514 -9.646574 -5.286497 -3.3145025 7.5771694 5.042026 -6.2015686 0.83394885 14.91809 -0.98456264 6.1452227 3.0620663 9.877653 9.060641 -10.024676 -1.6693518 0.13935667 -3.2633257 -0.55015695 1.9961007 8.465013 22.668495 -18.512985 -5.981801 -13.195319 -4.676254 12.4015465 -2.6152313 -2.9839292 1.8360887 12.237217 12.978581 15.022534 -1.1981884 -24.011227 -1.0352589 9.272255 -20.809053 28.38684 14.558601 -4.538535 22.694944 12.13173 1.0241367 -18.664867 19.241623 26.341202 0.71999437 7.2194724 1.9332653 27.235449 16.786383 -3.7865179 -6.460319 5.2957377 17.295263 27.989223 -23.930805 -7.798212 25.857645 -24.287592 4.769172 15.969812 -2.0072863 -24.700426 6.134731 -7.654051 6.078201 18.357025 20.457638 24.18784 -12.280535 -12.983926 1.7294825 -23.094265 -9.975111 5.616379 -10.0461035 32.012554 12.88385 -15.824129 -3.8592808 7.9176292 12.993019 12.75391 -5.81824 2.373683 -7.781346 24.95126 11.482933 -2.446512 -1.6581814 3.6229553 -4.6455307 -6.956106 -1.4058863 14.880458 0.6108087 -1.9889607 -3.9276984 1.6440223 -2.4633176 16.2752 10.100576 4.9494934 -5.497466 -2.583711 10.133022 2.9070268 -5.4976506 -3.0340369 -1.455679 -7.9356027 -11.037871 12.777927 15.816734 0.73955226 4.3976736 2.077864 -4.2708735 12.315681 12.827738 7.13914 5.357267 -0.6841141 4.9047627 1.5670643 13.607704 -6.3517866 9.322933 13.051366 -0.18360397 -2.4735417 -10.224176 -7.6034584 8.2276745 -16.09894 -11.9952345 -5.947003 3.6189196 3.1726465 -2.86348 0.93445444 13.280083 -6.6795344 -3.9807599 -1.4226446 2.225133 16.999657 -3.9364262 -3.636382 -6.7689734 6.156495 2.0637023 -1.4543209 -5.6123304 12.217234 -1.4918352 0.96995044 -9.150409 -4.640444 -2.4490483 14.362451 10.848715 6.116932 1.7054557 -4.1633763 8.1918 3.1530056 -20.718246 -4.754112 -0.92058 -3.909443 -7.22969 -4.991205 -3.1797628 5.555213 -4.453703 9.8602495 3.1525133 9.070289 -5.8302984 0.53086865 5.8526397 12.816811 -1.8293962 23.178293 3.9191277 -5.553241 -12.128362 -1.7969759 2.3566253 -0.44759905 -5.968614 -10.364769 0.26723954 12.08068 -11.9075575 -1.2749528 -7.217232 10.569537 -4.303792 15.525365 -4.943732 17.034986 -7.0936627 0.89346737 -19.266058 -2.789423 11.124526 7.8450537 6.9112	3-hydroxyisovaleryl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisovaleric acid. It has a role as a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA, a hydroxybutanoyl-CoA and a methylbutanoyl-CoA. It derives from a butyryl-CoA and a 3-hydroxyisovaleric acid. It is a conjugate acid of a 3-hydroxyisovaleryl-CoA(4-).
70679169	6.316676 10.867323 3.5586698 -16.464064 7.0644393 -14.395735 -4.5242057 12.625175 -11.614488 7.5117865 15.3446665 -20.261406 2.2546654 -0.7451432 -2.2067273 -9.814702 -6.1676016 9.644634 -25.319443 1.1625127 -15.071261 -12.527461 -3.1879346 -26.745369 -11.188479 17.98496 2.083848 21.583158 -13.378434 -13.676629 2.7312236 -11.637149 -4.0498557 13.173201 18.390102 15.486787 -10.308578 31.075407 -7.562635 15.450912 -5.579916 -19.490826 -4.459953 -5.5643153 -24.810146 0.7875264 -1.4369578 4.9055505 -1.2672522 11.892977 18.480967 6.246758 14.710656 9.61028 14.278789 -17.079994 4.557653 -1.1126461 -0.9333404 -10.670228 -3.3917837 -25.355528 7.571455 27.136515 11.046344 3.2585 1.8867564 -3.2947512 6.6701064 -7.7192807 -0.7800901 -0.18544301 -12.93639 13.016294 -4.272349 4.111841 -8.293683 11.8522 4.09036 7.6209154 -15.97212 -2.5992513 0.66956955 14.877438 3.9426434 -3.6061618 10.726868 7.820254 29.274286 -10.665721 1.707867 11.486844 13.213263 -5.0035515 -1.4886373 2.155259 4.7864323 0.8034002 9.86768 18.629702 13.751523 11.623325 -9.722628 -2.6377132 -19.179579 8.334417 0.61237127 2.4907138 9.958264 22.905678 -15.418903 7.063016 -21.273287 -3.2147188 7.5678196 1.6395158 -5.183578 9.333236 13.542243 21.962318 27.768896 8.4916525 -18.184135 2.037634 9.361992 -39.113735 21.103216 29.15971 0.78793776 15.22515 27.12213 -15.317767 -11.296458 9.4559355 15.606522 -5.606119 10.468916 4.8996744 32.21073 -1.9704415 -14.928437 2.6322238 2.451366 12.352338 27.332508 -34.680973 -8.194318 25.823162 -20.317135 1.0612468 8.172682 -1.5221868 -20.146284 7.602724 -11.319638 8.385251 10.481544 24.753208 32.637302 -1.97956 -19.260948 8.968728 -14.1365 -18.163269 18.794056 1.3698146 13.554026 20.484116 -9.923358 15.400363 9.625778 25.67875 -2.0701296 1.6740406 -6.3315578 -3.98645 35.682724 13.865804 -27.202866 -32.525204 3.3016467 4.7280707 -12.30146 -1.2492558 17.096302 10.743876 -6.819149 2.3439271 11.949544 21.017 9.963746 30.734657 -6.3048325 -5.578 -0.48750696 2.837967 1.7568146 14.776613 9.874182 3.0251565 -14.796677 -2.7280123 7.8087096 7.0233235 7.8205466 -14.070539 2.020368 -0.67397106 4.942064 2.4697218 -7.270691 -3.9781044 7.809588 -18.252989 -3.7606769 1.0979645 -13.57955 0.82745886 21.136845 -8.170124 -7.8797517 12.082724 -10.333448 7.6261783 -38.562428 0.99448687 -13.295898 0.202238 -12.7166 18.59668 2.3867407 7.3817058 -12.555607 -10.741366 6.0316334 -2.031724 23.62735 -0.6280569 -11.536519 0.61828405 -2.6521215 -4.821197 9.154171 -8.752215 11.716304 8.74148 1.8642256 -5.609051 -8.161826 16.23044 11.476477 2.4361947 0.845285 7.4071813 1.6547077 -6.286013 12.557159 -15.568831 -14.229363 -8.041069 6.479054 -11.926406 -2.6374087 -10.858098 16.350407 0.92718077 4.736231 -12.538574 17.450113 -8.4536705 -10.887657 -7.917722 2.935075 3.3678133 7.469033 24.438904 -6.6753807 -9.429489 14.986518 -9.8455515 -9.331205 -3.1469805 -9.597056 -1.1548263 21.287067 7.9185886 3.2506616 -0.95882493 13.696477 10.8749 19.801609 7.385037 14.008742 -6.1370883 8.091328 -17.45826 4.9829965 4.0415936 10.104872 11.408004	N-(2-hydroxyheptacosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
11292	0.15772691 8.151836 -7.601147 -1.1771647 3.4879699 -9.21122 -10.868933 4.568013 -6.710636 9.342811 6.615433 -9.223846 1.018862 7.9246635 7.587986 -4.003919 2.4511523 0.7677142 -12.169864 3.5585155 -5.7220683 -3.8115206 -1.973515 -3.4610653 3.854406 0.8513108 -3.1753404 7.622431 -0.6673071 -9.102818 -1.3703958 -1.7397654 3.9895937 4.778434 0.13137728 3.635368 1.8367194 3.4512649 1.4098375 -2.7242162 -2.5956228 4.4532313 4.3035855 -6.4905105 -2.6370196 -2.7511303 8.349072 -5.5758867 -4.291217 4.2086334 7.9759116 -0.78977925 6.265345 2.3787987 -1.9113374 -1.0761442 -4.4648924 -8.680127 -5.128023 -1.8068559 5.7870216 -1.1727457 -0.32454756 -2.6019487 -2.7506907 2.4506984 0.48458895 2.1242013 -3.4369025 3.0788033 1.0424111 2.05215 -4.686148 0.95734423 -1.424767 -2.4462316 -3.5207977 4.148648 7.5140076 7.9496646 4.046314 -5.7130165 -0.4793947 0.9270593 -1.3847581 -2.9688652 2.3149033 -2.04509 6.136714 -1.6834548 -0.44851017 -6.784363 0.15974228 -0.04900434 2.4894328 1.3272998 0.14679046 -3.1869879 -9.376476 -2.3451307 -5.886986 -3.673554 -5.3119187 -1.6296421 6.648417 0.10694538 2.301834 -5.9508305 1.9408282 2.2396832 -6.102961 -4.0869865 -4.9684024 -1.0664389 9.011394 -1.1461468 8.52361 0.95297754 -0.85688823 6.337262 2.3177872 -5.139491 -5.158437 -0.5168475 8.033303 -4.788002 5.4705415 6.627114 -0.22228152 4.589166 8.207387 2.3158615 -7.11974 1.3859582 4.202351 2.758143 -3.1566975 -3.6875417 -0.96560466 4.7126055 -1.0327487 -1.27482 2.4508152 2.9408827 9.711612 -3.7029102 -2.4290082 1.4497344 -7.9034758 2.0240207 11.267765 -8.645777 -10.446545 1.298677 -5.1963615 -0.57993275 4.8379364 -0.020460635 -0.032592162 -6.808987 1.9934962 -3.5821636 -4.3618298 -2.841849 9.506402 -4.330594 10.152316 4.70515 -5.324919 -4.255722 -0.43376252 -2.0861943 7.344738 0.16929707 6.3912516 -3.6008372 4.672716 -2.0988343 -4.755605 0.6694711 9.222958 1.2192398 -5.0554895 -6.969378 5.585614 1.7651399 -10.367538 3.6804771 -0.61234266 0.91240525 9.800475 -3.0576437 -1.7559834 -0.24359679 -8.277586 -1.7817308 5.8604574 1.8199623 0.29374424 -1.2060721 -0.7804988 -15.200158 0.1377215 1.9371524 2.4739292 3.3487241 2.2295918 -4.65827 7.7833614 2.6733541 -4.703439 13.537593 4.1417875 1.42621 6.284737 2.1350763 -2.8724694 6.1770473 -1.121674 -6.3009768 4.3814464 -14.248971 -8.341527 -3.9057965 -7.2768536 0.9970432 6.3956633 -4.9988036 4.783925 -2.961355 3.9536684 13.788934 1.9283264 -3.9776168 -3.11143 2.8731785 -1.1754575 -0.20696867 3.0528615 -5.322825 0.4916511 -5.389544 -4.422644 3.088232 -7.115128 -4.689815 5.9330516 0.031132355 -4.9735456 2.5246034 2.8420343 7.9263973 5.726927 2.7098486 -2.73792 2.5303688 3.7041736 -2.6815197 0.100039095 -9.237019 -1.4316274 -1.994807 -7.3547716 5.267554 -7.0391665 -2.702584 -1.6470666 0.22649172 -0.3461676 6.804808 0.25481573 0.5748419 -0.39989614 5.1878033 10.756571 -7.367096 5.6132464 7.224824 1.8128697 0.43901896 -4.897956 -9.086574 -1.2960367 9.410369 4.472791 -4.886295 3.4116905 1.3595825 2.4800258 -1.0119288 -0.51082647 1.5613545 6.034285 -2.797062 1.6367329 -3.5312514 5.2740088 1.236111 -0.805693 5.463344	Pararosaniline is a hydrochloride that is the monohydrochloride of 4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methanediyl]dianiline. One of the major constituents of Basic fuchsin, together with rosanilin, magenta II and new fuchsin. It has a role as a histological dye and a fluorochrome. It contains a pararosaniline(1+).
173909	0.4505402 4.081536 -1.3269111 -1.697396 -2.264064 -7.2471685 -1.2937691 1.7429943 -1.1256356 4.789147 2.2640963 -5.0682607 0.3585316 1.2687421 1.5054016 -1.7750826 2.1508477 -1.5975811 -9.049538 5.525647 -4.61981 -6.7398453 -4.671541 -3.3804502 -2.7774208 3.058233 0.5452828 4.1390805 -1.6206607 -5.993955 -2.4350376 -1.8742017 2.0917475 6.3917165 4.851795 2.3144872 -2.4654253 5.539671 1.5510278 3.5312412 -3.9021635 1.2156261 3.3029835 -0.35364902 -4.543006 0.13228339 0.8998422 -0.1835318 -3.2521787 4.0367208 4.66058 -1.2960074 2.5471811 1.9634053 3.589851 2.710331 -0.822361 1.0255667 -0.7740551 -2.5129478 2.663038 -4.905 0.9915178 7.7410607 -5.305556 0.9547993 1.7660817 4.0067396 -1.2838782 -0.26252633 0.7804291 4.264799 -4.922736 -0.24551123 -0.12728035 -1.624523 -2.1353595 2.8057082 -0.4721659 4.1354837 -3.9454508 -2.2915392 -0.2960751 5.016535 2.5319097 -4.6882606 -0.033342272 0.8130136 3.730606 -1.6191308 0.44740063 0.6065868 0.010141012 2.639009 -1.1595867 1.658689 0.026547685 -2.2162952 -3.8871686 -1.4429023 1.8396798 -0.7598739 -4.3754315 -1.5135 2.9459987 -0.67896926 -0.8797246 -0.74284095 -3.0195906 3.6361039 -1.9383633 -1.1600978 -1.559075 -0.5957679 1.9949389 -1.8514451 1.7966602 1.5186598 3.3019595 3.7903016 -0.054770045 0.39040208 -5.1092505 -0.975944 2.4297988 -4.974259 6.970083 4.274367 -3.4895852 1.7978036 4.551922 1.8595504 -4.941112 3.7377887 7.202617 0.9360146 0.19505368 1.5490147 7.8938403 2.984878 -0.62969285 0.6042951 0.68935347 3.8216913 7.7685423 -5.5251427 -5.256857 5.0190787 -3.1239092 1.8887604 2.4973392 -1.1679336 -5.8709264 0.9601562 -1.0495481 2.383689 6.294071 4.3556676 3.8351378 -2.9284651 -6.2793446 0.4518734 -2.5665529 -2.7619088 -0.811494 -5.496801 10.8652525 4.5067325 -5.246039 -0.43175608 -1.379368 2.4390447 2.8570497 0.05815886 0.70247793 -0.45306197 7.451248 3.9796205 -2.851921 -1.8670275 1.8587279 -1.2634834 -6.3809624 -0.1591536 4.8892765 2.059912 -5.71766 -0.6750673 1.9348884 1.9604548 7.000252 4.669324 1.4314348 -3.3519049 -1.0102059 2.6977835 4.4485784 1.4981868 2.8023913 -0.4961122 -2.2767906 -2.1992311 1.9692484 4.0902934 0.70954764 -0.3252188 3.1412997 -2.038547 3.0516098 3.0900116 1.1510636 2.782387 -0.18938616 -2.1215558 4.9458585 1.149211 -4.532113 -0.70019895 2.8948061 -0.28036416 0.49806735 -0.25190443 -2.0992382 3.3078518 -7.270205 -1.6558111 -4.0016828 0.9143098 -2.1063023 2.498111 2.660837 3.5900116 -1.3380839 -2.3615248 0.0967945 1.9459567 3.7731385 0.06037966 -3.0762339 -3.9679713 -0.1377674 -1.3975215 -2.6866517 1.5265508 -1.1316192 -4.5379686 -0.51522505 -1.8743784 -5.1007805 -2.6964726 5.2302766 2.0652225 -1.8552779 2.5725875 0.7446275 1.8790348 4.8503675 -4.639153 0.10001083 -0.26631933 -2.076535 -3.5994594 -2.9220922 -0.22321044 -0.8544381 -1.4117999 5.4066515 -1.6652758 4.3421054 -1.6952168 -2.0308628 1.1819228 1.2833027 3.9046726 5.609793 0.11359705 -0.5563476 -0.28750557 -1.6856244 -3.4563518 -3.5993116 -1.6061252 0.7315445 1.400939 3.7530062 -3.2430096 -2.449222 1.8575405 4.0687356 1.1647457 5.632662 -3.6685483 6.4967775 -2.2943661 -1.1741073 -6.1111865 2.6559293 -0.6718032 4.540243 2.973034	Hawkinsin is a cysteine derivative that is cysteine in which the thiol group is substituted by a [2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanediyl group. Hawkinsinuria is an inherited disorder which is characterized by the inability to break down the amino acid tyrosine. This results in the finding of certain metabolites in the urine, such as hawkinsin. It has a role as a biomarker and a human urinary metabolite. It is a dicarboxylic acid, a cysteine derivative, a cycloalkene, a diol, a tertiary allylic alcohol and a secondary allylic alcohol.
46878363	0.9009302 3.0914516 3.4051318 -4.210965 -1.0846646 -1.3983418 -3.3099918 0.50124377 -4.2074504 3.1191602 6.058199 -5.4657445 0.6220529 0.7580341 0.9894428 -1.5926497 -0.9557378 -0.746756 -5.6519876 2.6162782 -4.6569858 -1.9875333 -3.3107767 -4.4375477 -1.6708384 3.019827 -0.53689414 4.137622 -1.765357 -3.453149 1.4118984 -6.1192093 -2.2878885 1.8768455 4.7073474 0.43337834 -1.2812277 5.1017075 0.47344017 1.2626739 -3.2070904 -4.963109 -1.4571102 -2.0285265 -1.2487519 -0.24254449 1.6168455 1.0883771 -1.1353683 5.996121 3.3769157 -0.0018604696 3.0318427 1.65701 2.4811654 -1.1075499 0.7438131 1.8392811 -2.9929159 -1.5479188 -1.3959446 -4.1842017 3.0562701 5.763445 2.1417437 2.1524873 1.4761785 -1.6153052 0.26026446 1.582753 -1.8303525 1.149492 -2.5860183 -0.42751852 -1.6532943 -0.7632996 -0.62289673 3.6028175 1.1853585 2.1016908 -2.815204 0.9300323 -0.79015744 3.9877143 1.1685302 -3.4832673 2.7884202 0.25176412 8.274952 2.0451863 1.7481537 -1.6961316 -0.25827628 -1.7006732 1.3772144 3.9217472 0.38918963 2.4536107 0.106846765 0.48519665 4.0014806 0.13703467 -4.146844 -1.7810016 -1.8108407 -0.090939924 0.099115506 3.071736 1.044581 1.7401983 -2.096592 -1.742879 -2.5952578 -0.11359651 3.6941953 -0.16495275 -0.51574504 1.2260993 1.9934078 3.5916877 4.4528484 1.3316088 -4.288185 0.79629683 1.0751512 -5.399467 3.6780493 4.6384788 0.50721633 1.6705725 4.9096117 -1.231529 -3.4490674 4.11915 3.5502324 0.3632785 1.7832062 -0.41043496 7.824767 -1.1956317 -4.8611193 1.1563051 0.98932874 2.2164564 4.9122043 -6.870493 -0.566642 4.167995 -2.8782291 3.0119708 -0.014960259 0.24449709 -7.082259 0.61165124 -0.7795522 0.80380344 5.301008 3.8822079 4.0473514 -0.2520837 -2.8206885 0.45045957 -2.4339411 -4.094414 4.0322695 -0.8150835 5.002253 3.2557847 -3.1966054 2.4984345 1.0669106 4.7513084 0.19299439 0.7725024 -2.4586744 0.49773377 5.352174 5.0001087 -5.6041374 -8.469735 0.028828755 -0.1208666 -1.9977949 -0.39213052 3.1290188 -0.57020754 -0.70602554 2.32158 3.4908981 3.6965954 1.6766365 7.4934373 -2.627574 1.8994997 -0.2763264 0.09432626 2.4949307 1.3177546 1.719736 0.40652788 0.9151467 -2.578875 5.051295 5.334809 -0.5415594 -2.9480224 -1.461324 1.394336 1.1505779 4.1505394 -2.3355148 1.120775 1.8450786 -2.4166846 0.00617826 0.53452307 -2.8795168 1.1219658 3.2724538 -1.120471 1.1596147 -1.9692665 -1.6647352 3.5659642 -7.228334 -0.40521574 -0.82269853 0.8413109 -0.993107 3.0124977 0.47165513 1.8339084 -0.066455685 -0.47128254 3.6209779 -1.2009027 3.459059 1.4055376 -1.822782 1.5652535 0.36328515 -1.605902 2.0916612 -1.0448952 2.9248443 0.42555007 -0.59917706 -0.6176753 -4.1629214 1.8886156 1.4556367 3.2984552 2.9539514 2.4732158 1.043363 -3.464348 1.198235 -4.146188 -0.92737234 -0.2541741 1.7060773 -0.16714111 -0.19742492 -2.5059304 2.2516491 0.8590933 0.42344028 -0.9046275 5.4629517 0.4619429 1.477932 -2.99315 -1.2201711 0.63748014 5.457949 -0.23876631 1.1418885 -0.6137762 1.7481259 -0.7022859 -1.3061231 -1.8554523 -3.0725813 1.9373034 8.812005 -0.82772994 0.08879143 0.32085258 2.9261708 2.0131278 5.165915 0.48459682 4.2586565 -6.370732 0.86413 -5.401905 -1.8453085 -0.5530585 1.9965006 0.9929105	Ethambutol dihydrochloride is the dihydrchloride salt of ethambutol. A bacteriostatic antimycobacterial drug, it is effective against Mycobacterium tuberculosis and some other mycobacteria. It is used in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol dihydrochloride is used alone. It has a role as an antitubercular agent. It contains an ethambutol.
155497	-0.12370072 3.4161773 -2.4285424 -0.0959523 -1.5720165 -2.9345057 -3.524754 0.86553794 2.0824263 2.4322171 0.90422064 -2.4654932 -0.47260737 6.070964 2.4024217 -0.4725974 2.3362267 0.26298895 -5.22763 2.6451015 -1.9857483 -5.0766163 -4.4364953 -0.41732052 -2.562403 0.15448713 -1.9780896 4.4373965 0.5502335 -2.57987 0.7643352 -1.5628288 1.9364408 1.9939262 2.9773962 1.273413 0.4112745 1.7298 -0.85280365 -0.05183347 -2.1750772 0.7743678 3.3327217 -0.68822485 0.60039985 -2.1581905 2.0195985 -2.0281384 -1.4754634 1.9152744 3.3902242 -1.7372819 2.6051943 1.0136919 0.860387 1.2155718 -1.7799313 -0.47148907 -0.5380118 -0.26510304 1.290797 -2.5379293 -2.222026 1.688099 -0.10119498 0.29481536 1.5474691 2.4053783 -0.9443296 -0.1319939 0.02755431 -0.49945834 -0.5756341 0.3759321 0.67670137 -2.042562 -2.2411256 5.760378 2.7908378 2.7078543 -1.0227584 -1.6451337 2.1630857 1.7588977 -0.04925189 -2.3228717 2.2236867 -1.9417899 5.949391 -2.5809772 -0.72199804 -1.3502774 -0.016045764 -0.94296646 -2.6039941 1.1652071 1.0037785 0.6610913 -1.8541993 -1.2520027 0.0641189 -3.409399 -4.399641 -0.9628522 3.9442391 0.87502456 0.3107556 -1.6556631 -0.253075 1.0774897 -2.6296244 0.58918583 0.07064881 -0.70496297 4.0487537 -0.952853 -1.3217448 -1.0503145 3.386615 2.600559 1.7151397 -0.030149356 -3.3386638 -1.2295481 2.9466283 -4.793876 3.7918801 2.6540449 -2.1663058 1.8372775 1.81947 1.308892 -2.9142292 0.26690704 5.389453 2.5287802 1.8115824 -0.5523854 1.9028276 3.4049735 0.0022663176 0.9406255 0.0880742 1.6453829 2.872626 -1.7259535 -1.688973 2.0208843 -2.757326 -1.4538566 2.1878154 -2.130239 -4.6804004 1.1888564 -0.57611793 0.039791133 3.854191 1.0253935 0.4502365 -1.3345531 -0.88727844 1.5592778 -1.4828722 -1.425917 0.7375573 -1.2211348 5.4784117 1.0164487 -2.9459138 -1.9727618 0.50206405 1.14905 2.6209939 -0.9118923 -0.12697583 -1.168682 1.1928217 0.97461146 -0.8211698 2.315806 -0.85598326 0.77695715 -5.0409946 -2.7911315 0.3046428 -0.36042103 -2.775459 1.6852763 0.99500716 -0.028375357 2.8071659 0.60832095 0.5460897 0.8210541 -0.3312552 0.03578511 2.627431 -0.9725015 0.31464702 0.58078176 -0.43279493 -3.3497186 0.46158478 3.2318196 1.4475783 1.1614933 1.0343386 -2.3883781 1.7215829 1.581557 1.0563663 1.8102083 0.54751915 -1.5866518 0.050305773 0.99968314 -0.58036155 0.4793452 -1.1860859 -1.0130429 1.7402711 -3.9746265 -0.94095516 0.16299906 -1.2017536 -3.024325 0.89705014 -1.5273243 1.4933403 -1.7277117 1.2593462 1.8789128 4.4138675 -1.0813512 0.9887972 0.26691994 -0.1571679 0.9104291 -0.91411984 -2.5523689 -2.5927792 -3.3107166 -4.2915335 1.6907793 0.5614476 -1.8117496 2.003826 0.32397947 -2.7140777 -2.767473 2.09508 2.195709 0.29123047 1.6650212 -0.28497097 0.7924434 1.9503366 -1.6292787 -0.32088488 -1.447808 -1.6326156 -1.2263418 -1.4857433 1.1192718 -2.190795 -1.9205745 0.56114596 0.11152337 0.6649597 1.3215681 1.1183314 -0.08930255 -0.8106219 3.3343213 4.120145 -0.45992354 1.2610809 2.1243744 0.14118646 -0.72283363 -4.3730726 -1.9459118 -0.55018204 3.4351752 2.6973772 -3.1741872 -3.1496775 0.4630066 2.2724068 1.2507691 -0.46820837 0.54490113 4.732987 0.037682712 1.2791246 -3.5654562 2.580303 -1.4919585 -0.22878301 2.5434024	Isopatulin is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 4 an 6 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. Also known as neopatulin, it is a mycotoxic substance produced by Aspergillus and Penicillium species. It has a role as a mycotoxin, an antibacterial agent and a Penicillium metabolite. It is a gamma-lactone, a furopyran and a lactol.
15517793	1.461545 4.8241568 -3.161584 0.44049233 -2.797462 -5.4869976 -2.485897 1.9568449 0.44659355 3.180432 2.9507093 -3.529992 -0.117610544 4.3124404 -0.39110315 -1.4079694 5.0938606 1.7184186 -5.2185416 3.4385445 -1.5614176 -2.571918 -3.702715 -2.2101655 -2.5730705 -0.39950365 1.161914 5.1461196 -1.9826169 -2.788451 -0.34556502 -0.85516787 1.235085 3.796368 5.0414963 2.2700908 0.7718084 0.14710645 -0.9227066 0.9308173 -1.009215 1.4614592 2.4531345 -0.26883185 -2.110854 -0.13953833 1.3310332 -1.0230057 -1.0734437 -0.18791865 3.8064754 -0.23294528 2.1177533 2.41942 -0.32732952 1.2342705 -2.49226 -1.0669959 -0.08038418 -0.9207632 1.9603318 -0.8448477 -1.8616006 3.300453 -2.4941943 0.96131754 1.9584551 3.2437527 1.234733 -1.4977087 2.1244593 0.5408346 -1.8425202 -0.6430319 0.6675693 -3.2574837 -3.9921288 5.180211 3.616734 3.9825017 -1.242516 -3.3047593 1.0566063 4.1763005 0.8756811 -2.0079813 -1.3387811 -0.34554654 4.4352555 -4.443572 -0.016617075 0.6607641 -0.027080208 1.8101481 -3.497 1.0385735 0.08753323 -0.7605866 -1.2226253 -0.79414856 0.46797752 -3.2698812 -4.5289245 0.047319666 1.6436214 1.5192548 -1.3730001 -1.6615409 -0.8437015 2.6684484 -2.2589989 -0.07805143 -2.065997 -2.2872958 2.2557812 -1.8822451 -1.6773164 1.5764813 3.4982724 3.5548754 2.4334211 -0.43778563 -1.6840631 -1.8618896 4.021209 -5.626492 7.199289 3.2949526 -1.9432724 3.7052395 2.3976302 -0.31815976 -4.383629 2.9418585 6.898673 0.30205527 3.0639584 1.3315599 4.007552 4.8653 0.30757725 -0.56531763 1.4698168 2.8183227 4.949718 -2.5092945 -3.8132038 5.459263 -1.477647 -0.93431616 2.1817307 -1.9045367 -4.8693495 -0.10382235 0.7203433 -1.107032 3.682921 1.5852274 3.3324332 -2.0344143 -5.390651 1.6544052 -3.8778636 -0.8288012 -0.034041315 -2.321094 8.225961 3.4568648 -3.6735158 -2.5241032 0.52186465 2.272958 3.366693 0.3053568 -0.7839889 0.16710158 2.556834 3.1984324 -0.31753588 3.309237 0.27872112 0.010755256 -4.7281504 -1.6326439 0.9705583 -1.413214 -1.2359774 -0.060087025 0.8595924 -0.2550602 3.316521 2.0066254 3.2618995 0.35373694 -0.94983435 3.1102283 2.9815202 -0.6957035 1.2234191 1.9011924 -0.20654416 -2.241818 0.8169179 3.4941003 1.0459116 1.5350616 1.6769458 -3.2561908 2.1746933 0.49208587 1.687444 0.80999786 1.7529411 -0.69893515 1.7780545 0.097143516 0.941782 -3.5158458 -0.3836809 -1.152308 0.589549 -1.8566703 -2.790158 1.1596098 -3.3435998 -2.0792239 -1.5118397 -1.2027644 -1.0768852 0.0734283 2.3642042 1.7000368 2.2986453 0.46228945 -0.3474029 -0.13310528 1.4423801 -0.95222604 -1.903748 -3.3985772 -2.2327878 -5.078749 -4.060063 0.30425176 -0.02901021 -0.55353504 1.3688587 1.22122 -2.0793293 -0.5315168 4.6732554 3.540774 -0.6538503 0.6514788 0.26566815 0.5840789 3.7919867 -3.5733526 -1.6749226 -1.4020374 -0.28441584 -2.2560334 -2.6037157 -0.6499505 -4.066143 -0.5304639 3.1320624 0.2209566 2.5987852 1.1840042 0.07469538 -0.7419068 1.1275033 3.2560678 1.7169744 1.8502572 0.5664224 -0.21733685 -1.5385108 -1.5353986 -6.0188227 0.5351505 -1.571347 1.2933058 2.2831547 -1.9519259 -2.4163306 -0.11504218 3.863495 2.4924326 1.3984822 -2.3304212 5.2957115 -0.79289126 0.21724677 -3.6489367 1.1187145 -1.8282446 1.5708045 2.1420498	Clavaldehyde is an organic heterobicyclic compound that is clavulanic acid in which the allylic alcohol group has been oxidised to the corresponding aldehyde. It has a role as a bacterial metabolite. It is an enal, an organic heterobicyclic compound, a beta-lactam and an oxo monocarboxylic acid. It is a conjugate acid of a clavaldehyde(1-).
6427004	-0.74113697 2.934119 -0.80794096 -4.2567253 -2.6214557 -5.8296437 -0.20125158 0.84964716 -2.0014694 -0.2504485 2.8417258 -5.1355968 0.2318463 -1.1675795 -1.117017 -1.9433727 -1.4020606 -1.694821 -5.7227883 3.1177063 -4.7875423 -4.0093827 -1.4467506 -3.250767 -3.0549254 0.4200062 2.1093242 1.8990717 -1.6558584 -3.4965508 1.3412164 -1.9956175 -0.15811576 4.5311975 2.9385462 3.4281535 -1.1841806 1.5606319 -0.34544486 5.192947 -1.5249405 0.644945 -2.0362864 -1.2265013 -4.5298166 -0.23442797 0.7594502 1.1960089 -1.6191313 3.6694293 4.0351534 1.8621575 -0.5977149 2.4332166 2.6650827 0.65504 3.2630618 1.7390602 -0.17469837 -2.5581536 -0.4419109 -3.7981243 4.18004 3.7984083 -4.1520185 2.4941933 4.4714375 2.8257253 -1.0899007 0.87629247 0.46953744 4.297381 -4.704307 -1.544713 -2.18191 -0.5015459 -3.1909528 0.05322936 0.6119528 4.981258 -4.34567 -1.6275952 -1.7342222 3.9348521 2.843809 -3.3817852 -0.47258732 2.3085039 4.27611 0.11992417 -1.790763 -1.6136503 -1.4996667 3.1626856 -0.59606004 3.0396044 0.666206 0.6696737 -3.2977223 1.061721 2.1970026 -0.20387752 -1.8704826 -2.1684577 0.76501834 -2.9412787 -3.3290262 0.96328056 -1.7402662 1.8861254 -2.2044013 -4.128382 -3.671433 0.74451244 1.1960156 -1.0988601 0.82442635 3.6139526 1.4313887 3.2873418 0.60961676 -0.16813757 -2.8277962 0.18164855 1.5844684 -3.1680114 6.069901 5.431206 -1.3636451 -0.01931575 5.3940415 1.3724866 -4.0273156 2.8169675 3.9672332 -1.4208968 -1.9663911 0.19739822 7.294897 -0.32978877 -0.9969491 -1.8452071 -0.33719093 2.7207983 5.1074653 -6.4648647 -1.5454848 2.3243012 -2.433862 -0.74264383 0.32909325 -1.0949405 -4.1756177 2.739907 0.911507 -0.4444757 3.3921301 2.1910303 2.9964504 -2.5668578 -3.4151745 0.12186415 -1.1612754 -3.3003483 0.556929 -3.618091 6.6751833 2.0289872 -1.8895987 -0.33404505 -2.176492 3.9257395 1.4013057 1.1005876 -1.5333524 -1.999924 6.402825 5.8541484 -5.271882 -6.704133 2.458097 -1.3514963 -3.4702392 2.222292 3.4991903 1.888157 -1.6103367 1.0469699 2.552967 3.2945926 3.9497824 3.3033447 2.055073 -3.776012 0.037375383 -0.27666625 2.9623682 1.6358727 0.8558899 -1.2393839 -1.7801325 -0.2595756 1.232808 2.7606835 -0.7389983 -0.6494498 3.401048 1.3187203 2.9860253 1.956308 2.6735296 -0.73103964 -0.43485665 1.1677715 1.3894622 2.9863796 -3.54362 0.54597354 2.482341 0.6149773 -0.26441145 0.7799278 -2.2712438 1.7883966 -5.237097 0.28913784 -2.1749725 2.1041217 -3.889505 3.3348258 0.7264719 3.101258 -4.319719 -1.6799635 2.7611196 0.7605298 1.6222428 -0.32170758 -1.1469771 -0.59782743 0.2284838 1.5534914 0.43235666 -0.20084739 1.7823467 -2.0959153 -1.5615704 -1.106201 -3.0666518 0.18180688 4.2247324 1.4670451 -0.83737326 2.5001132 -1.6324642 0.5062024 2.788678 -0.8035125 1.7956891 1.3747897 0.25008953 -2.8589332 -1.1627471 0.9971181 0.85831153 1.3358243 2.8116477 2.1235154 3.4093184 -2.6642911 -0.110669866 -0.671499 0.02533777 1.5094198 4.3810163 -0.7858066 0.063156426 0.16868249 -1.4867308 -0.9458925 -2.7300053 0.79446286 0.39311445 2.726945 4.2504363 -0.69827735 -0.49342728 1.679101 1.9068513 -1.1253335 6.0687413 -1.9643376 3.444119 -4.182242 -2.7556913 -5.4035563 -1.5692613 0.090659186 2.2174773 1.2967154	Ala-Thr is a dipeptide formed from L-alanyl and L-threonine residues. It has a role as a metabolite. It is a tautomer of an Ala-Thr zwitterion.
25200609	6.7875733 5.3154125 -1.0592707 -5.2192726 -1.8977079 -11.288972 -6.424572 3.957794 0.9379854 12.077676 12.044034 -9.585326 -3.1972194 8.929652 4.0394235 -5.3158636 6.823608 -3.666247 -13.533207 9.635346 -15.111884 -10.659884 -11.145611 -6.559929 -10.415158 3.5008035 4.4893713 18.50167 -7.4405894 -7.5010514 -2.0295403 0.3875481 -4.160029 11.2575035 11.924075 2.2113504 -3.5744638 9.690059 -7.580039 1.0306982 -7.1813164 -0.6240696 13.301683 3.5661793 -6.9144998 -1.8811095 7.2060127 -3.3238106 -6.2118864 10.039239 7.666865 -1.7390876 10.030286 2.0073113 1.9029622 7.0911245 -0.75947344 7.709308 -3.924812 -2.84868 8.406723 -7.58029 -1.9497997 10.000521 -7.040483 -1.3784703 4.5087442 4.0935807 5.684141 -4.169229 -4.1747866 1.3069487 -5.4589376 -0.27788782 1.3927323 -9.142933 -6.6547766 12.825202 7.8177795 8.772991 -3.7578323 -5.227402 -3.621927 9.631338 3.350065 -9.176989 1.1418486 -0.77084446 16.806797 -4.2623363 5.376602 -0.47637498 -6.85832 5.442249 -3.7685747 6.194748 4.241215 -2.2527502 -5.2559743 2.1634684 -2.8739638 -5.3993597 -12.644328 2.9515986 4.6624184 4.892663 -11.087232 -11.839154 -4.8378787 11.148418 -18.617403 3.01339 5.69683 -1.3116074 8.718189 -4.779075 -0.23678625 0.7900235 3.372215 15.711401 9.138236 2.9788938 -8.367321 -7.1524744 9.414367 -14.031483 15.128549 3.9078424 -3.6115336 10.8487625 8.677408 -1.797332 -9.037224 5.653452 6.7904835 -0.019903928 11.549986 1.7050555 12.185108 8.127593 -9.854576 1.0749346 2.2263827 5.878949 6.739494 -5.8877273 -8.660218 11.10035 -5.5588202 -0.053913064 -0.5460348 -5.0169725 -2.0065436 -1.1554942 5.2683644 -1.9800749 7.850702 4.656901 9.625922 -2.2330432 -10.670173 1.4704212 -11.509107 -2.759251 -9.466638 -6.3346467 10.754717 1.9888078 -9.724489 -2.292157 2.0642252 5.557031 3.0208151 1.3334403 -3.6441731 -2.3168983 6.412361 15.435898 -5.54432 -3.148832 -0.8336396 13.478111 -8.303616 2.2495315 7.376443 4.6911106 0.55978584 -0.16784216 5.216161 6.3690195 11.18455 13.656753 6.5758605 -4.8279667 -0.3976013 -0.049127504 9.382702 3.447171 2.066078 2.726256 0.12369186 -4.7740183 12.161788 13.0114155 6.072645 7.4024587 2.7769794 2.2820468 3.4375665 11.708503 -3.6738815 -3.3486376 -8.157662 -6.4284315 3.386751 2.69238 -0.16336352 -8.347508 -3.7785008 0.19939761 2.9717681 -4.3070307 -8.595569 2.4437835 -0.4857064 -10.385562 -4.255349 4.909294 -0.2748075 9.249935 -2.5342295 2.2723544 2.6496012 0.48864284 4.1268253 3.8329241 8.313578 1.2753733 -2.2892692 -8.231873 -3.854133 -3.0877607 -3.4857073 1.3071437 -5.766809 1.2384261 4.2415624 2.4829814 -5.4858603 -4.6599784 5.2709064 3.2529185 1.2092052 2.912477 -5.2082686 6.914109 7.616896 -7.432481 0.68811715 0.3555879 -3.2576256 -1.0489751 -2.7410736 1.3346484 -3.8521216 -6.2997165 1.4164064 0.5755036 8.544415 1.215587 -2.8358634 -3.8830564 -1.9666717 11.58686 15.318211 -1.8178377 -0.5790281 -5.809465 1.3597769 -9.741432 -12.025842 -5.2238455 -1.6604483 2.9261982 9.608963 -11.977999 -8.438836 -3.0370398 15.97697 4.7856984 11.451161 -3.8838508 16.6325 -1.7532048 -3.2608416 -14.682773 -0.019392073 -1.7293937 6.8890157 7.078951	Taurolithocholic acid sulfate(2-) is a steroid sulfate oxoanion arising from deprotonation of both sulfo groups of taurolithocholic acid sulfate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a taurolithocholic acid sulfate.
442687	-0.6713874 7.0679502 -2.7985559 -4.8768935 1.3164594 -15.5065975 -7.678998 2.9308167 -2.3395293 3.1969259 9.817916 -10.769315 1.2324928 16.82329 11.499962 1.9440111 10.435305 1.8027031 -18.2723 7.5894384 -5.2988625 -12.819672 -1.1134454 -9.9456835 2.2895117 1.5519128 -0.14137238 15.483924 -2.0205631 -3.1121287 1.2937938 -5.125048 8.057335 8.161486 2.6285613 2.6819024 3.017332 4.1029243 -1.4962882 -6.521399 -6.378392 3.808291 5.48942 -10.609978 3.4620342 -6.701406 11.928776 -6.025334 1.8027211 12.3095 10.262685 -1.8353754 6.9231277 4.8810687 -2.6138706 6.7496343 -13.469761 -3.5652797 -4.702295 -1.6020226 -2.3534803 -4.0829606 -4.6051884 6.0979476 0.11596005 -5.145615 2.951499 3.140477 -3.0514867 4.68981 3.1628652 -0.2747271 -0.014840029 2.1839051 -0.51172626 -8.372768 -11.3164425 19.233788 14.317562 9.210654 4.018676 -7.1766167 0.7118769 -0.4374869 1.0921681 -5.5686226 1.1483787 -7.504794 17.1813 -5.9380026 1.6649717 -11.877371 -3.3275907 -0.55296797 1.0101504 4.1356225 1.9993528 2.6834326 -10.982183 -2.5154572 1.6395831 -14.236921 -14.857978 -3.395579 13.354801 5.93118 -2.9322064 -7.582302 4.039679 -0.687424 -8.290051 -3.4205627 -0.89589715 -1.7235363 16.402485 -9.799835 3.175575 -3.701439 5.7263246 12.420623 5.3174067 0.88515455 -9.572445 -4.3643436 16.549532 -14.9396515 8.461995 10.825891 -7.2643685 5.7889724 2.508125 2.6054149 -15.989583 0.8967224 19.660168 10.817091 -1.8586752 -5.801952 5.5951695 12.175595 -4.2891536 -1.9319603 -0.3268805 7.6792517 17.309511 -11.28954 -3.662413 2.8796084 -13.315747 2.3252013 12.942594 -4.80887 -23.129364 5.120313 -5.225893 3.0281472 11.484409 1.1103102 -1.3563933 -14.226048 -5.3757477 -0.70039684 -2.0478733 -6.666747 8.951989 -3.0519462 22.4842 8.136811 -7.033865 -12.030964 -2.324496 4.9187922 12.566001 -4.5128016 2.345981 -3.3470314 6.01861 2.2839577 -7.3355536 9.291721 5.922404 -2.1713398 -17.800533 -5.5810175 6.991245 -2.2275739 -9.102572 1.8338674 -0.360866 3.8476565 8.787771 -1.7172294 0.3778414 0.8813989 -11.077722 -0.8467877 10.088252 -4.231135 -2.0184128 -0.95077324 5.8402896 -14.865007 4.5096164 7.1535907 1.880224 -2.2408304 -0.9745002 -5.2966213 8.569808 5.5796576 -1.2132207 10.032123 -0.7726126 -5.427168 6.1245565 3.7710168 -1.3377968 4.2299304 -1.9748288 -6.47533 6.9429865 -16.905333 -9.426094 -2.7658787 -10.344472 -5.663835 7.801777 -4.4106984 3.0160627 -5.2083917 10.32813 14.173791 8.185724 -1.6416864 -5.967206 0.0068746805 -4.7472167 3.9878378 -2.1582434 -9.160949 0.6050926 -10.042834 -10.796596 2.282743 1.8574181 -4.4715734 2.7729743 -0.78848135 -5.439456 0.8465382 3.8932583 14.510408 2.801825 4.268893 -4.989946 0.98535234 6.212226 -10.761204 -1.457475 -9.347015 -3.617538 -7.315162 -7.777488 5.607507 -14.605284 -2.201345 -0.41524547 1.2912688 2.8521256 8.713168 5.656836 -5.867539 -1.8316505 17.479563 16.960585 -4.467672 6.822514 10.532751 1.2148628 -0.6620604 -17.519093 -12.0825 -8.57802 12.647806 8.923357 -10.766852 1.4782323 -2.1740363 14.542411 3.0695186 1.1062686 -0.7968351 16.292664 -1.657327 1.9937572 -11.9328 8.016293 -8.336416 5.1922717 7.854906	Mahuannin D is a proanthocyanidin isolated form Ephedra sinica. It has a role as a plant metabolite. It is a proanthocyanidin and a hydroxyflavan.
5282253	1.0216887 4.9037485 -2.138515 -3.1563187 -5.2497 -7.5768323 -2.5717375 0.61778337 -3.3049517 3.8793752 2.8692894 -4.5194316 1.0987976 1.47987 0.7921598 -0.7850225 4.681405 0.20093432 -8.06215 5.0840464 -3.76411 -5.3948483 -2.8060913 -7.7471957 -4.8220005 2.13833 3.8043818 7.952965 -2.6760206 -4.1092887 -1.0976394 -0.748511 1.1255281 6.382563 7.819141 4.4686246 -0.8379206 3.0679104 0.200207 4.413412 -2.065836 1.9994828 0.84204626 -0.4679299 -3.7093794 0.18680364 -0.16196543 0.9223413 -1.3956208 3.5442533 4.8481884 0.61115146 2.1112995 3.8883214 3.1692696 1.4776917 -0.75981784 1.8326697 -0.07142206 -3.008565 1.8161446 -4.0803103 0.40794855 7.512296 -4.416933 0.96264875 3.414516 3.435196 3.486238 -3.8986545 3.429071 6.5476813 -7.964686 -2.6839774 -1.0472064 -3.8984046 -7.702587 4.5985436 2.8630376 4.3910265 -3.470388 -3.367403 -0.42929363 6.987482 3.6046727 -4.5260715 -3.3635247 0.16829257 5.906592 -2.3128765 -0.23111498 0.339241 1.772953 4.2729545 -2.6727257 2.4533694 -0.8499119 -1.5420396 -3.53644 -2.7035115 4.529173 -4.6572638 -6.0074763 -3.5236678 1.8870976 0.79233116 -5.4867754 -0.9408726 -1.0748234 4.8816514 -1.4462692 -1.8692186 -6.147116 -2.4055521 1.1818796 -5.0117593 -0.3333066 6.00599 3.0100927 6.1963153 3.1957448 0.49005488 -0.48161626 -1.3585058 4.8411727 -8.5915985 10.165122 6.194664 -4.1374774 3.1030717 4.671383 -0.07978283 -7.978709 4.5931196 8.307095 -0.16658263 0.74156183 1.1141349 12.493426 4.584429 -2.3178558 -1.4578431 0.69929576 5.9658427 6.9590306 -10.800486 -4.274018 5.2987638 -3.8169637 1.1853992 -1.8348234 -1.2685832 -7.6268325 1.765114 2.649388 -1.7149444 6.2147965 4.6843905 8.131069 -4.3589907 -10.101028 2.923588 -0.92370194 -3.7778742 -0.6168434 -3.467785 9.368984 6.532712 -5.2235427 0.10987755 -1.8000777 5.5576096 2.7933705 2.2247562 -1.879282 -0.6230682 7.1386914 7.872973 -2.8108072 -2.1166058 2.3024561 -1.3293862 -8.502038 0.38069636 4.5756564 0.054066926 -4.9427943 -0.4689983 2.132636 2.3762925 7.230121 5.999622 4.4391747 -3.4879272 0.22753212 3.1425776 7.571083 1.3602191 3.356129 0.6231799 -1.1661336 1.0730336 1.7049679 5.307561 -1.5075353 -0.98458606 3.5470254 -1.3903295 2.6758046 1.7495416 2.1510506 1.4466666 2.078836 -3.6972241 7.025109 0.6386542 -1.8586717 -5.0307765 3.057687 -0.81317276 0.81091774 2.148942 -5.075617 3.2405145 -7.785892 -0.20036367 -3.6985803 3.2813241 -3.499527 3.7041297 1.5593874 2.5558066 -1.666473 -2.4092584 1.8839266 0.29170993 2.2167506 -1.1286249 -4.895017 -4.6580696 -1.0800022 -0.68131423 -2.4355133 -0.3450865 -0.57426697 -1.7764981 -1.3915229 1.1367905 -4.0731015 -0.07869398 7.176782 2.267155 -3.1757216 2.823594 0.2667465 -0.17590375 6.704943 -4.100194 -1.6975471 -1.238913 -1.7918801 -4.8915124 -3.3392358 -0.92187613 -4.352321 1.8378067 5.372294 -0.731853 4.6014247 -2.4050565 -3.0670714 -0.14129889 1.9783094 4.037715 2.7650232 1.8088807 -1.6120745 -0.3394634 -1.7648163 -2.0981932 -7.88138 3.306356 0.46201128 0.27432102 2.9432418 -2.809888 -2.0154557 0.34821993 5.9716086 1.5560381 6.5704384 -3.9221678 6.0132365 -2.5967832 -2.8086677 -6.192501 0.42800844 -1.9164032 5.0087843 3.5786304	Domoic acid is an L-proline derivative produced by the diatomic algal genus of Pseudo-nitzschia and other related species that is L-proline substituted by a carboxymethyl group at position 3 and a 6-carboxyhepta-2,4-dien-2-yl group at position 4. It is an analogue of kainic acid and is the neurotoxin associated with amnesic shellfish poisoning (ASP). It has a role as a neurotoxin, a marine metabolite, a hapten and a neuromuscular agent. It is a pyrrolidinecarboxylic acid, a tricarboxylic acid, a L-proline derivative and a non-proteinogenic L-alpha-amino acid.
50905868	-0.75039345 10.494424 -0.50742733 -2.3104625 -0.20809668 -21.751822 -4.594761 0.6050205 7.6985493 4.9110155 4.7186637 -9.774931 -6.302451 16.243088 7.9713354 0.5535722 10.402595 -4.380182 -26.776272 12.360834 -6.4265027 -15.797342 -8.06325 -9.079199 -6.6591086 2.4099443 1.5425533 13.615873 0.824632 -3.79168 3.5262594 -2.1227143 7.8716936 10.547914 14.257336 1.1224873 -0.9045665 7.3152003 -0.4005701 -4.0369673 -11.157303 4.401389 0.5791871 -4.3481584 0.29272938 -4.768238 7.552512 -0.6574097 -0.29450873 19.312052 10.1770735 -2.764421 9.788282 2.6956382 8.057948 4.004465 -8.872858 3.3502746 -5.1296086 -1.8674885 0.7723454 -6.8451886 -3.2837863 6.430197 -3.7988832 -3.6105325 4.1880536 6.813393 -2.598011 -3.6991758 2.3504663 3.543338 -4.8981733 3.6410167 1.631477 -8.821307 -17.230932 18.320158 7.875762 6.4541993 -3.6988719 -10.011445 -2.684364 0.61627525 2.7182553 -4.0035343 5.132611 -3.7273238 13.784827 -7.249526 -0.46991634 -7.5017624 -2.0857072 1.3304164 -1.1210735 -0.5035983 6.492394 3.4772992 -4.7938795 -3.8025208 6.479513 -9.52091 -16.906439 -2.430443 14.974232 5.744415 -2.0796127 -2.2313557 3.5281284 0.84240973 -8.627007 1.724171 2.409477 -3.1963003 19.743744 -12.36015 -2.010175 1.1957872 10.577318 11.141176 10.251127 2.1711063 -13.181138 -5.702438 12.097615 -20.442678 14.652595 10.565523 -13.912673 8.390883 0.55377245 4.5537586 -15.630477 8.682755 25.399973 8.746122 4.6748853 -5.0967417 11.6068 17.131006 -7.131234 -1.013057 2.5666468 7.464428 21.971601 -9.028194 -7.6199927 11.284625 -15.478192 3.1419747 14.105076 -1.009217 -19.804491 4.8269687 -3.2050939 5.202748 18.724676 6.0228515 10.720037 -11.98482 -15.109614 1.5055114 -6.295296 -4.239031 8.278366 -3.6261978 29.565351 9.361138 -9.0430975 -7.4548297 3.04742 8.931531 11.992068 -4.67946 -0.66764796 -0.53674996 9.631075 8.326815 -5.2705307 5.869499 -4.005172 -0.5256386 -16.783352 -3.7047386 4.083025 -4.7235923 0.19371815 -5.8114014 1.5375477 -0.06789261 7.801266 2.4959588 2.6904726 4.9703617 -6.968627 5.698556 6.105475 -1.4753271 0.36522692 0.461343 4.329474 -8.93066 6.6809516 12.925701 5.269625 -0.3548843 -3.5583284 -2.5247228 5.128507 7.4266324 1.5174358 3.8746383 -5.8422527 -4.7840185 -0.5894393 7.707877 0.07744223 2.5866861 1.9062039 -8.603711 2.8315997 -11.7381525 -5.4168353 5.7554283 -6.844771 -10.223007 -1.2739103 -1.0702009 4.495433 -2.4043727 6.480187 8.020231 6.1494484 2.0437613 -5.9633193 -0.40726578 4.3239856 1.6694809 -7.811018 -8.079895 -3.7206059 -9.762187 -8.132034 0.1581737 8.230057 0.09297507 2.328443 -3.9640236 -3.2995915 -1.809926 4.5052667 10.106198 -2.9413698 5.992216 1.7920456 6.3131404 4.3840117 -16.971872 -4.9120703 -1.0888399 -8.040096 -7.8780885 -2.3103602 3.2679198 -7.4531136 -3.0243185 4.6154857 2.8589034 6.7644897 4.9750514 3.9603872 -2.0489535 0.17852439 9.386723 18.960287 8.372353 4.6353164 0.039933912 4.9762926 3.7159479 -9.94986 -9.460484 -4.2054787 6.764592 11.065317 -12.737456 -3.7506874 -5.3379087 16.455175 4.2324963 0.92704505 -4.161962 21.180527 -1.7624402 3.94825 -16.313675 3.2748404 -7.324182 7.111864 7.8659596	8-C-alpha-L-arabinopyranosyl-7-O-beta-D-glucopyranosylnaringenin is a glycosyloxyflavone and a flavone C-glycoside that is (S)-naringenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage and a alpha-L-arabinopyranosyl residue at position 8. It has been isolated from the roots and leaves of Petrorhagia velutina. It has a role as a plant metabolite. It is a glycosyloxyflavone, a flavone C-glycoside, a dihydroxyflavone and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
167232	1.5406921 1.2943362 0.90653944 -0.37107632 -2.4261482 -0.5026175 0.48272094 1.1730514 0.025251888 1.9036394 2.9645364 -0.68526435 0.5830813 -0.35225463 0.7071931 -2.4087405 -1.2520183 -0.5857836 -1.063143 0.56607985 -2.5634604 -0.8428584 -2.3552341 -0.2797156 -1.9653785 0.5127855 -0.7935494 0.25252303 -0.32521608 -1.9582528 -1.9651228 -0.9811809 0.85292864 0.7091135 1.2501593 0.020377757 -0.20164624 -0.29060805 0.726405 1.1839474 -1.5989629 -1.7649748 0.6721993 -0.050457798 0.507163 1.929671 1.7169609 -1.8211111 -2.9625814 -2.3223581 3.0648277 -1.5274081 1.8229357 1.8883151 1.3872051 0.7167574 -0.11769529 -0.9875328 -1.1735623 0.5090766 1.4856622 -0.6653547 -0.7199763 -0.5809854 0.53370255 0.8158324 1.4319907 0.30564737 -0.22184807 -1.6156976 0.4935286 -0.41912314 -1.6530635 -1.3679343 -1.3626568 -0.8541072 -0.47866303 -0.25853708 0.89657176 0.06601055 -0.46356457 -1.770787 -1.2538595 -0.2566969 -0.5230371 -0.68500024 0.41832662 1.696936 0.7118499 0.7073921 -0.046660267 0.1740883 -0.8281499 -0.9041906 -1.3249629 0.92556727 2.4628935 -1.0562699 0.15344417 0.40449458 1.6095927 -0.49636167 -0.8003839 -0.2611271 -0.9960656 -0.4893751 0.6434331 -0.13172747 0.8726351 0.49595678 -1.2539932 0.46555912 0.66079366 -0.1246963 1.3715508 1.8954496 -0.56925875 -2.9185185 1.0151464 0.28643525 1.8205228 -1.6593539 -1.7932973 0.18498294 -0.5866621 -0.689978 0.48782575 1.128209 1.1880728 0.12739976 0.0620744 -0.91991234 -0.8450616 -0.4875536 0.48221093 0.6307928 2.5076632 -0.87243253 1.2989631 -0.63652563 0.6841516 1.3965057 0.30575413 1.0117344 1.4580663 -0.52408516 -0.6350951 2.3438284 1.744046 -0.4936543 0.08281072 -0.12178992 -1.1130514 -1.1591902 0.6871233 0.45781255 0.39693028 0.04422185 -1.0427657 1.1145535 0.09276949 0.8623551 -0.89761746 0.8915996 0.57032317 -3.0279894 1.8569806 0.78592116 -1.4085296 1.081084 0.69086695 -0.21407372 0.014018438 -0.019485109 0.817538 -1.0085107 0.80548364 0.8251146 2.8993049 -0.09889978 -0.2726161 0.7620068 -0.8269007 -1.4647036 -1.4443309 -0.15078335 -1.6042312 1.3145295 1.2477885 0.571467 1.0186763 2.6193433 -0.30898473 0.8043786 -2.0960586 -0.22773808 1.5153899 -0.929183 0.23542695 -0.29303378 -0.9912951 -0.6032639 1.6987723 2.3270817 0.2568525 -0.2096856 0.52404726 -0.27657792 1.3248224 0.6722365 -1.3661814 1.1985068 0.4293699 0.3875624 1.5935603 -1.8021375 -0.33753106 0.4768799 0.74428153 1.9340658 1.5825422 -2.131813 -0.44562298 1.1085935 -1.6425778 -1.3608551 1.5730716 -2.034304 0.20022243 -0.64816844 0.083258726 1.8931566 1.0865011 0.8012166 1.1327399 -0.846044 -0.17335665 -0.26283804 1.3933198 -0.21283647 1.6966922 -2.1496363 -1.7073312 0.4298976 0.1816386 0.10672163 1.4748365 1.274632 -0.9045025 0.11924432 0.3099543 -0.100129664 1.5926659 1.2475033 -0.30346224 0.07577406 0.12239849 -1.0314358 0.7935387 -1.0698397 1.0896566 0.54257876 -0.21541461 0.3572142 -0.32236198 -0.4746111 -0.29611662 0.34884062 2.0218525 0.8918288 -0.017637625 1.0989566 1.9714477 2.0659666 1.8013616 -0.54916376 2.9988122 0.16619125 -0.83741623 -0.19755141 0.6512128 -1.5698649 -2.3251834 0.4308185 2.39533 -1.5279394 -0.8600833 0.05711032 -0.22474971 1.4737287 3.360835 0.46729642 0.28663096 -1.3920746 1.0502794 -0.6565764 -0.5351337 1.6291277 1.7537427 -1.0697566	Periodate is a monovalent inorganic anion obtained by deprotonation of periodic acid. It is a monovalent inorganic anion and an iodine oxoanion. It is a conjugate base of a periodic acid.
122164868	5.1918683 9.690778 1.7067759 -6.1541095 -3.4998343 -6.2752237 -7.2408934 1.4234166 -10.919096 8.048893 13.259128 -5.842016 4.9312944 3.273035 2.3193543 -4.660032 5.7302375 5.487689 -12.810598 3.8803954 -2.415689 -3.1545455 -0.49083364 -8.357643 -6.63554 5.437283 4.63705 11.878286 -4.7554626 -6.7949514 -1.0187105 -6.2151623 -4.597402 4.635355 14.441457 7.336776 0.8060707 7.0259776 -0.26851562 5.840206 2.0651705 -8.038899 -1.0967882 -0.26031464 -7.7160273 4.102147 -0.24032488 1.1770939 -3.5999875 2.5864534 8.84424 6.0054383 6.828321 6.06966 1.7561162 -4.405811 -2.078481 1.1572924 0.66822696 -4.752126 1.1737653 -8.337075 -1.5560603 9.921056 2.7302625 0.6523398 3.4668524 -0.314763 5.110259 -10.761562 6.171803 -1.0129093 -5.23165 -0.14974105 -1.944181 3.4475327 -4.582449 7.5820785 3.9174821 3.0370028 -3.408795 0.7740455 2.641078 10.354297 2.0555158 -1.4468431 -3.1922913 -0.98593897 9.299552 -6.964854 2.8009832 2.7819061 7.55333 -2.7443595 -2.9478695 1.3351283 -1.3335644 1.2212709 -0.31152034 2.9485366 4.8751364 -0.39684743 -5.8629794 -2.1752737 -6.7838383 5.65146 -2.1534526 1.3775054 4.4374557 5.999309 -5.2402124 -0.48590642 -11.728051 -5.579554 -0.92670155 2.0304894 -8.082632 7.4185853 6.147436 8.99623 13.569417 -1.0249903 4.4195213 1.8596597 9.196846 -17.63478 9.32736 12.965637 -5.5391135 9.2401 9.605251 -6.6462865 -4.5348945 1.7211608 7.888184 -5.4420185 3.2432506 -0.7241258 11.711196 3.8379135 -1.6168015 0.27273145 3.602277 5.7204404 8.294874 -14.355597 -3.02678 8.309014 -6.5628157 -2.0313256 -2.2642572 -2.6576235 -10.915846 2.5360641 -0.62236035 -0.45843384 -1.1408901 8.431915 12.907865 -2.77996 -10.559548 7.7951217 0.46671677 -5.190089 9.413187 0.34931657 1.7373488 9.720098 -2.7211437 5.1774945 -1.5517027 8.477342 -0.95273995 3.6299794 -1.1330564 3.0966449 11.253698 3.1464942 -4.4702506 -4.8040075 1.9757167 3.0513515 -6.4277444 -0.5954316 6.4880238 1.9213529 -5.3314023 -1.7765865 3.8731103 7.029831 2.826045 10.993568 1.535673 -2.833851 3.3671424 6.6620045 7.352877 3.0496771 5.8796005 2.1066945 1.6096964 2.4299128 1.7218357 -0.73235065 3.600258 -4.518533 1.2080672 -6.2877254 4.706844 -3.1032498 -2.3816578 3.1341426 7.7177644 -8.159631 4.818175 -4.1405153 1.5919327 -7.980859 5.0344577 -3.6661897 -2.8093176 8.916189 -5.264156 3.7730477 -14.867121 4.54398 -7.807215 -1.2939395 -4.5314837 5.3838234 4.8867283 1.8860073 0.58112574 -5.0722656 4.514423 -1.6820439 7.9991612 -4.6827 -7.436112 -8.233395 -3.049632 -1.6585729 1.6258578 -4.4466624 0.6409247 5.5106297 -3.8735101 0.9848655 -4.44527 11.11149 9.043994 2.776602 -0.6212766 2.7650733 3.7912772 -6.134648 10.403563 -0.8795569 -9.150847 -5.9869537 6.0423727 -5.073434 -4.302719 -4.3788705 1.4796755 3.857373 8.64778 -3.0760605 8.721571 -2.4781225 -4.8232155 -1.7677549 0.39593706 2.5876958 -1.1910963 11.9437475 0.864077 3.319537 6.7985415 -4.9553475 -7.7936363 7.512319 -4.042493 3.1696932 7.6871867 7.4796844 0.8371431 -3.8305435 7.2865477 7.44848 5.628867 2.495946 4.5289154 -2.0372858 2.5721898 -0.4035488 0.778804 2.4008598 2.0153682 1.1009809	12-HEPE is a hydroxyicosapentaenoic acid that consists of 5Z,8Z,10E,14Z,17Z-icosapentaenoic acid bearing an additional 12-hydroxy substituent. It has a role as a mouse metabolite. It is a conjugate acid of a 12-HEPE(1-).
163116	-0.33370426 4.5726824 1.8873396 -4.010137 4.2383156 -2.2465763 -3.8319001 5.1765876 -3.502207 4.553186 7.205154 -3.9986029 3.4875345 -0.7475153 3.2074726 -4.235042 -0.77457124 -1.6484885 -6.95262 4.36104 -6.18649 -6.205364 -5.757215 -8.740339 -2.8368733 3.3611462 3.3461092 5.0001297 -4.511446 -7.5361104 -1.2948201 -3.165828 1.1673143 6.3072524 2.4938571 6.887172 -0.7845505 8.225668 0.7269943 3.8643222 -3.0404136 -2.784999 0.20622294 0.7729372 -2.6026216 0.023915812 6.4071617 -2.5382984 -3.0366876 4.3172216 7.401054 -0.03838169 4.7709556 4.4960933 3.7565913 -3.1586275 3.2477536 0.11134945 -2.152835 -1.5075347 0.49057004 -2.9214268 3.3249404 3.4287038 0.1787886 2.3572974 1.7776426 1.1815457 -1.6616454 1.1908761 0.85878253 -0.2690587 -3.6560154 2.0907612 -3.6893444 -1.4930414 -4.1479826 1.8771056 4.6616454 2.4352937 -3.7002525 -3.5470479 -1.3401434 3.3820152 2.3822389 -3.7322905 -1.0021656 1.3725346 5.504104 0.5166483 -2.9277837 1.5129573 1.7235513 4.3532076 -0.45049793 -1.2540345 2.5012653 -3.1020498 -0.547725 2.9739766 0.5803164 1.5088068 -2.8911173 -0.3843836 -1.5414106 -0.13699704 0.912981 -2.8737025 3.069676 4.304779 -6.3360295 -2.1322145 -5.6141257 -0.14406876 1.0229608 -2.976889 -1.0263996 0.6319518 -0.19404039 6.887776 4.6028857 0.09742164 -2.689254 -3.824293 5.489387 -6.407444 7.4767528 2.8113348 -1.557921 5.3092384 4.5159764 -2.392954 -4.636728 7.590069 1.853962 0.39223045 -2.1567729 -4.2038693 8.186225 4.610322 1.0661136 -1.6178504 0.738418 5.639708 7.5596666 -7.275852 -1.0197202 8.018294 -6.690743 0.44424328 3.5363843 -1.1944997 -3.9690983 1.980861 -1.55145 -1.5867051 3.5917659 2.5655913 3.7898211 -4.4987717 -6.6588106 -0.2933303 -5.2476683 -3.8123012 7.2662945 -2.458328 6.082632 7.8912916 -6.102259 -2.258934 0.1904925 1.4297025 4.224692 -1.6742657 2.3842733 -1.5623064 9.332857 4.217946 -6.2073445 -2.9946673 4.117702 -2.0925887 -2.6911309 -0.1566555 2.5036502 3.002819 -4.063745 0.56311625 0.71722 1.388619 4.988927 3.46491 -2.5839744 -0.9872794 -5.1177807 -0.25391012 0.99690974 0.81123734 1.9001706 -1.2327538 -4.4091516 -6.7393036 3.1300645 6.337072 -3.5341508 -2.6053236 1.9491572 -0.29895687 3.478065 2.633902 -3.8249283 3.9496489 2.8369367 -0.89484906 3.0985332 1.4410529 -4.1003737 2.2551591 -0.053758763 -0.92542785 1.3033023 -0.24323873 -5.3873754 -0.5275504 -6.831203 -0.029257804 6.9693766 -1.7091277 0.31090105 -1.5329293 -1.3584945 6.1517262 -2.148645 -3.0246227 0.50671846 1.2857419 -0.0021089911 1.1955892 1.8694669 1.0768945 4.7745676 -0.69661194 -0.34021953 -2.2192798 2.1729276 -1.3989416 5.245637 -1.6649283 -4.5492225 3.8443964 3.687257 4.5656853 5.8576555 -1.1607496 -5.8909426 -2.8062086 6.6572967 -7.0818133 -0.96699244 -6.776964 4.067183 -4.2155128 -3.8727074 -1.0307044 -1.790259 0.30212665 3.1458573 3.2062576 6.8553996 2.9523425 0.6621057 -0.46359664 6.47334 6.713128 8.42679 -4.4001637 3.4621904 0.73746216 2.1381207 -0.7958471 -5.980246 -3.3614628 -3.5763483 4.1655784 7.631526 -0.19345152 1.9911239 1.0246109 4.9946814 0.21469778 9.027327 2.1515436 3.35325 -1.7022676 4.1149273 -4.442267 0.6226715 2.102181 2.391356 2.461568	Desmethylranitidine is a member of the class of furans that is a metabolite of ranitidine in rats and humans. It has a role as a drug metabolite, a rat metabolite and a human urinary metabolite. It is a C-nitro compound, a secondary amino compound, a member of furans and an organic sulfide.
11657756	5.250952 12.105759 -0.6445223 -10.370464 -8.356897 -17.538136 -10.972978 3.160589 1.6475887 9.646887 13.649433 -8.257095 0.23052439 6.1464376 4.4250455 -5.0741353 13.648517 -2.2499287 -20.735992 7.252026 -5.1038885 -15.878263 -8.23193 -5.223715 -9.669513 -4.9783363 1.2305181 20.710905 -2.883418 -14.274392 2.0758233 -7.0666714 -5.4186897 9.785474 14.566205 0.7042104 0.31530383 13.193872 -0.98057014 0.26708925 -6.8550577 11.428312 9.66414 -12.361694 -6.0688553 -11.432785 1.5986176 1.4021375 -2.0691981 14.175776 16.760693 -6.2094073 7.8827314 4.0956783 7.0355053 3.2854688 -8.252644 1.1957453 -8.21364 1.140855 6.441242 -10.92713 -1.590675 22.22257 -7.219771 5.1216187 8.807772 1.7044705 6.6813664 2.0625243 -9.571757 6.1996536 -14.669482 3.4307864 -0.607112 -1.8982438 -16.343914 17.147844 4.1731663 15.611142 -6.4729285 -1.5559876 -0.7823037 11.4139 -0.9249697 -10.604993 4.347123 -3.9383125 22.191078 -4.290026 0.94303405 -3.7060764 -4.0328693 5.6459274 -2.7836432 5.3638587 5.3979263 4.864399 -7.547827 -6.4546843 0.055193257 -12.102117 -12.231254 -3.9755068 6.064506 5.0841546 -3.1067486 -19.104486 -4.405092 10.3916235 -5.3845797 -2.0802693 -6.2106175 -3.3845444 15.831273 -6.994751 2.9455917 6.846053 6.8287096 13.4807 3.7359216 0.657196 -5.592568 -2.4258826 13.792014 -21.790583 19.97887 10.398241 0.78976655 10.638771 11.155766 3.072784 -18.625452 16.161621 17.635115 7.1253433 -1.495017 -2.256575 14.241846 13.97946 -6.5780625 -1.5522345 -6.3125954 2.5162137 14.71314 -20.628532 -6.319853 8.068265 -12.3671875 -0.31575495 2.1622708 -1.235554 -19.924616 6.316755 5.5216413 -1.3637766 9.902445 8.492028 16.398634 -12.838858 -14.686013 1.5901768 -5.150449 -9.850951 -4.080048 -2.7287195 27.939156 13.818788 -22.457737 -2.9594903 5.3312283 14.146076 3.944853 8.322763 -6.4446917 -7.6890745 9.714876 16.45373 -11.644147 -8.178201 3.4189267 1.8060209 -18.418095 0.46102887 4.9607506 0.4878568 -14.790862 6.978613 1.6163929 5.422159 12.719421 6.8151107 0.9660514 -3.7556727 4.961176 -6.8203764 18.623251 2.2581534 0.08958718 5.9490967 -3.897335 -6.999488 5.2515793 17.77092 2.9294796 2.8943942 12.081131 3.4816897 10.722434 13.074038 -1.1809738 -2.6075366 -2.4583073 -12.141824 3.7586172 6.70354 -3.696003 -1.387149 7.012446 3.1160717 3.8144212 -5.8281856 -12.034964 2.698775 -13.121301 -2.596779 -1.4690135 5.8897233 3.6951363 8.102256 8.308124 10.581673 0.97168654 -5.67972 0.6010161 5.8914695 4.1921663 -0.5801551 -9.094671 -9.4045925 -3.4745357 4.3048105 -5.175975 2.2505233 -4.1085553 -7.987445 -0.9669305 1.3949991 -11.654502 -4.5471096 5.559984 5.7014794 -3.0009513 -3.7179732 -3.2812276 6.5913544 0.10745804 -6.2236505 3.1541963 0.4781268 -5.2498846 -1.7505754 -4.410217 -1.8820814 -4.067431 -2.933062 -5.627168 2.6802893 6.3880253 -1.5625858 3.4875395 -10.509786 1.9373883 14.220307 15.8976555 -4.1655173 -1.4536352 2.8822002 -0.1827057 -2.0785384 -18.186628 -6.410963 -5.502723 12.125685 5.0395083 -5.117537 -0.5947175 -6.4228964 11.776752 3.1444778 12.478606 1.5073738 21.095922 -2.1815038 -2.6828587 -21.836279 1.7159094 -3.8502135 3.387751 14.480466	1S,6R-di(2-)methylbutanoyloxy-4S-hydroxy-8S-benzoyloxy-9R-(3-)furancarbonyloxy-13-acetyloxy-beta-dihydroagarofuran is a dihydroagarofuran sesquiterpenoid that is beta-dihydroagarofuran substituted by methylbutanoyloxy groups at positions 1 and 6, a hydroxy group at position 4, a benzoyloxy group at position 8, a furancarbonyloxy group at positon 9 and an acetyloxy group at position 13. Isolated from Euonymus nanoides, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a dihydroagarofuran sesquiterpenoid, a bridged compound, a cyclic ether, an acetate ester and a benzoate ester. It derives from a 3-furoic acid and a 2-methylbutyric acid.
25201122	-1.8030025 5.2511897 0.040860802 -7.762326 -0.1697071 -13.999352 -6.2722797 4.84413 -6.925299 4.1373196 10.247554 -11.01325 -0.13733667 1.3190082 -0.64175445 -2.5572739 -3.2636623 2.0950258 -9.665485 5.5047307 -13.234262 -8.620583 -5.6257234 -12.965751 0.13760307 2.5394995 2.718885 8.784658 -4.259624 -8.0646305 -1.175575 -9.187709 2.7912204 6.296815 3.0643632 5.10921 1.1926448 4.700918 -1.6225449 7.310057 -6.7136226 -0.9521997 2.9089847 -1.359672 -5.2552996 -0.92358136 8.092498 -1.7215142 -4.808818 6.436827 13.961466 1.5749284 4.540254 3.0303292 0.19932409 -2.3237867 -0.26875138 -3.6830537 -5.421143 0.36008584 -1.7504306 -1.272762 0.98052526 2.9902387 -3.6105673 4.617467 3.0559454 -2.181453 0.2508392 3.0269713 1.4202943 6.740016 -4.5163264 0.088653445 -6.8949895 -2.3566682 -8.612524 5.6913295 5.3360677 10.362772 -3.5649421 -9.229655 -0.2551587 2.0988142 1.4372433 -6.8840036 3.90629 4.4346757 9.9123955 1.183131 -2.359347 -5.646867 -2.7592256 4.590112 -5.450469 4.709334 0.5633604 -2.2716236 -10.002933 -0.10293207 1.8868732 -2.2529402 -10.325646 -6.531412 4.758882 -1.5585688 -2.3136852 -6.3178945 -1.7387583 6.6235514 -5.500116 -8.825446 -7.866903 1.12123 11.986529 -5.528725 6.6513014 1.6994225 4.9165297 5.932637 4.0199833 -3.2636385 -10.218887 -3.616597 8.416744 -9.827993 11.6733265 14.308819 -0.2888595 0.2654679 10.098678 1.6360213 -12.074472 5.5798535 8.612963 2.9963522 -0.76269335 -5.4073057 8.616379 0.55667806 -1.9975286 -2.1803195 3.3187203 9.689766 16.627205 -8.887599 1.1642606 7.635366 -5.7638974 1.8310316 8.071776 -1.8081334 -13.834094 -0.38453934 0.98064953 -0.04775547 10.126745 2.3333218 2.9055748 -6.326976 -7.5107017 0.16929314 -6.705263 -6.7876153 5.522386 -11.322015 16.676775 5.7169995 -9.126887 -2.1330268 -1.8023783 2.8572953 8.605828 -2.6052186 3.9764378 -6.6372356 10.161099 4.214815 -8.296949 -7.0234485 11.297948 0.896803 -8.90148 -0.9577018 4.8190985 -1.2793705 -7.816595 3.2486384 1.6398872 5.024961 12.144045 4.659466 0.58392894 -3.5057037 -11.64538 0.7100582 3.763472 2.3680696 -0.025851391 -0.63473535 -5.684841 -9.567429 2.958193 6.2612987 1.8772295 -0.24448776 3.4275672 -1.4941772 7.398472 5.9038796 0.19388154 2.1519933 1.1527722 2.7627861 5.2090707 3.9825912 -8.243077 0.8285542 0.012887344 -2.4845276 5.790603 -4.5327306 -8.993373 -3.2168715 -15.51063 -1.0054476 3.9700093 -2.3928916 -7.256625 3.360421 0.08836171 12.126632 -2.186236 -3.7217603 1.2131894 -0.39046836 1.1854855 0.10299127 0.85576177 0.021392629 5.3905344 -4.4809895 -3.9571114 -3.0559556 1.8564323 -6.0259476 0.3868664 3.2865639 -9.72832 4.752397 7.779272 10.009425 3.2990606 4.1522093 -8.578766 1.5119605 6.9121966 -10.755863 3.8457217 -5.309551 -0.008374067 -5.393056 -3.6708772 0.293293 -4.802606 0.29099244 -0.06470531 3.7523515 8.649802 2.4017277 0.77547985 -2.1882296 1.7226726 10.264337 16.77453 -5.7094073 3.2425919 1.9710829 -4.869896 -2.4034827 -10.107663 -8.867692 -9.1766815 5.7842574 9.190054 -3.3562415 2.5615723 1.1649771 7.9414206 -0.35866517 10.120611 1.0830928 10.56941 -7.523638 0.6689851 -10.444346 0.07964787 -0.14919971 5.885453 5.6574783	Isonocardicin C dizwitterion is an alpha-amino acid zwitterion resulting from a transfer of two protons from the carboxy groups to the amino groups of isonocardicin C; major species at pH 7.3. It is a tautomer of an isonocardicin C.
124079410	-1.6369205 5.269053 -2.8515706 -1.6693009 1.3614669 -5.8673472 -8.104161 2.929395 -0.02445934 1.4560553 2.4594846 -5.3891587 -0.092824325 4.668649 1.1496944 -1.9632022 3.6371336 1.1822723 -10.047842 3.9985511 -1.6192358 -0.13884233 -2.818879 -5.168952 -0.77241075 -1.1361766 -1.426345 3.9624453 -1.1879832 -5.9904466 0.69640756 -0.29424405 2.5818667 3.7962134 2.596173 2.3068848 2.7891648 2.7148194 1.9445888 -1.8044763 -2.8130398 1.9764396 0.7341523 -2.5694573 -4.4317636 -0.8734394 4.181219 -1.8161821 -0.91283274 -0.3593662 6.1018763 0.20769048 1.9992523 3.510787 -2.964075 -1.4273337 -1.2062275 -4.484561 -3.3766909 -3.4041388 -0.11179193 -1.1211523 0.4530816 2.031653 -2.8548796 2.342146 0.09683594 1.2236772 -2.4597313 4.874909 1.3517492 1.9466937 -3.3727145 -1.1067876 -4.2698374 0.16766728 -3.0405831 2.797781 5.973076 6.857297 1.7210214 -2.7193158 0.8316281 5.125739 -2.4303014 -1.677658 1.593122 -0.16793665 4.897887 -1.7493783 -2.6634772 -6.029016 0.023441851 0.9582126 -0.0077403374 0.8024256 0.85734266 -1.9577106 -5.3560286 1.2460334 -0.16802931 -1.1265726 -3.2880626 0.06770208 1.4395244 0.64947873 2.4190402 -0.90107274 -0.5018001 2.6942015 -0.79245776 -2.1079042 -2.6269236 -3.6317446 5.5487 -2.2338347 2.2948532 3.1311653 2.6626647 4.992587 2.703394 -3.9766366 -4.6573296 -0.09485544 5.211148 -2.9175527 7.1213245 3.4603043 0.503495 2.1838837 3.4820538 -0.030317657 -6.4427524 3.3706074 7.105876 2.1766915 -1.2626878 -3.486896 3.3903291 5.1420083 0.4823439 -0.6081301 2.9204795 2.3871996 7.6372643 -5.337824 -4.279391 4.7864237 -6.3321943 0.7831571 6.7471232 -4.2067204 -7.224954 1.4423969 -0.52386665 0.52057993 3.3017805 1.5956016 0.74394864 -3.7763498 -0.36892328 -2.2756546 -4.4196153 -0.4545554 2.5212066 -5.6306515 10.660401 3.1977708 -1.4980109 -3.368505 -1.9543314 -3.0722425 8.33094 -3.429397 4.662287 -2.686987 3.7134244 -1.1918955 -3.0494788 0.6263008 4.9256783 -1.3712078 -0.8608501 -3.0901058 4.448706 0.08478699 -5.3569746 1.6854488 -0.5175603 -0.5952747 8.80341 -2.7145152 -1.5434887 -2.0045314 -4.311934 -1.5237094 0.07333595 -1.7362576 1.3115884 -1.3183392 2.166151 -5.262537 0.45821664 1.5041603 0.14840636 0.865615 2.1192808 -4.400976 6.311472 1.6884291 -0.3347764 7.5269103 1.7818635 4.384383 5.2327886 3.0109935 -1.7610177 4.236281 0.24465509 -1.912348 2.5025864 -7.7885075 -5.5964885 -2.6582468 -5.720608 0.7874879 2.4202678 -3.362085 1.8735628 -1.8095031 0.26256356 8.51482 -0.65737534 -0.48287642 -1.8661156 1.3630387 -1.0376258 0.43670666 0.54195315 -0.8951239 1.4736687 -6.1251845 -3.9620547 1.3999896 -0.7943584 -2.891117 4.016408 -0.37642393 -4.2421007 1.4429454 3.783267 5.022619 5.834928 -0.5243325 -2.7672913 1.2874093 3.0143864 -6.3292294 1.29068 -5.8528714 -1.8651702 -2.1673613 -4.397231 1.2660911 -3.329644 -2.483897 1.1556771 2.8757381 0.33950686 1.3568447 2.746158 0.53288776 2.6250894 8.260793 9.440133 -3.5039845 2.6235044 3.960445 -2.4965272 -0.82127553 -4.299715 -5.082478 -3.8943052 3.0415397 1.9362205 -2.3466587 1.6618966 -1.9492965 0.87382615 -1.6080534 3.6397426 0.9319461 5.457322 -3.1766307 1.5081313 -5.0583844 0.78791267 2.7054672 1.6952488 3.2244225	2-(5-amino-4-cyano-1H-imidazol-1-yl)benzoic acid is a member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by a 5-amino-4-cyano-1H-imidazol-1-yl group. It is an aminoimidazole, a member of benzoic acids, a nitrile and a primary amino compound.
75256	1.2834455 3.9360678 -4.861922 -0.52898157 1.443936 -2.1855733 -7.364381 0.054043755 -0.45860347 -0.99769825 1.9241922 -2.5088515 -2.379862 7.0759735 -3.3331218 -2.4737296 7.3356857 -2.2609725 -8.820459 5.798894 -6.4130607 -4.03786 1.2560749 -3.4666805 -3.6133504 -1.4593053 3.5007234 1.8650923 5.63091 1.2311139 -1.2727103 1.3999133 4.266695 7.053418 -0.9134201 1.0610735 9.797069 0.97167856 -0.67821467 -3.500764 -3.0453901 0.06609479 1.1664197 -7.738216 -3.3036842 -3.314987 0.82088494 -5.430317 1.4238105 -0.09556923 3.4876726 4.7916603 2.2139497 3.4909697 -3.5146034 5.514747 1.3856801 -7.332843 -2.0567489 -2.9421241 4.185392 1.1691825 -0.5867745 -0.0011971891 0.37461 1.3909652 3.7892418 2.1304114 3.252716 4.484853 -0.82912695 3.4534512 -1.4940369 -1.5683765 -3.6260865 -3.4736135 3.5900292 4.718294 10.489638 2.4961302 4.437893 -3.8021681 -2.4827437 -1.1230867 3.472439 -4.716411 0.066136494 1.998518 9.633685 -1.4000567 -6.854574 -6.7336607 2.0098534 -1.9187646 -2.396795 2.4074917 4.771284 -2.2628257 -4.04216 4.1774836 6.76286 -5.934033 -2.598126 -3.939597 -1.8067695 5.8997664 2.5308614 3.69548 -1.6106896 1.806226 -3.177046 2.6094265 0.66292113 -1.9772037 -1.9316896 -5.2731876 -1.7926756 2.1752415 -1.0056148 2.6240292 5.9946356 -7.4261065 -5.2037177 -1.5516902 0.13917528 -2.1626155 7.5233846 2.6702266 -0.9522809 2.4491744 7.224126 -3.0434494 -9.917899 5.031511 10.818623 4.4743953 0.0872785 -2.451447 2.1807888 3.3748403 0.2666856 2.313892 -0.74261206 4.2191486 3.8374634 -10.93035 -4.4375153 2.666097 -4.0819893 1.2054902 0.36053598 -3.6254017 -3.7550066 4.0367975 -3.2933927 -2.1471488 9.737812 4.8929353 -2.182207 -4.6379213 -1.450395 -1.7297851 0.54372555 -1.7287636 -0.71585983 -4.5429087 8.43193 -2.2188408 -2.3643293 -0.5364599 -2.4190168 -1.6270999 10.808845 -1.6521492 5.7706585 -5.411165 4.924925 -3.301131 -0.34604374 2.8313086 7.689226 1.5321145 -2.4214535 -3.5222993 7.060048 0.9071755 -8.19555 3.0758793 4.5333004 2.8871841 7.8764906 1.9695016 -1.0180037 -5.287751 -1.1958561 -4.978534 3.1347587 -2.954824 -2.167251 4.0678325 1.8222837 -0.56221163 -0.47488946 1.0744399 -3.2296917 0.7636516 -3.6848814 -1.3688968 4.95623 1.8609431 -4.7213573 7.1844673 4.6313367 2.435492 8.960174 0.7060946 -4.493289 1.1306632 -6.8622155 1.1525128 4.2976155 -4.2811475 -6.383136 -0.6372773 -4.0251637 -1.0521916 3.7686532 -2.2701247 4.90126 -2.1552026 4.5794353 9.249847 1.5934216 -4.4982767 0.29066396 5.0021935 -0.9637663 4.0628285 1.4727839 0.4117791 1.3538607 -1.4700074 -4.7944756 8.017545 0.5354242 -2.5299 6.012511 4.6285315 -5.3791437 -2.253151 0.7165042 4.4052744 5.085571 -1.2506537 -6.44723 -0.11231421 4.7606344 -4.0982885 6.1787934 -5.437212 -4.2927837 -1.642044 0.81841606 4.1180215 -5.2086115 -2.842947 0.91516364 -0.8378471 -1.0997978 -1.4272372 5.2520432 1.6204672 5.314179 4.3880606 8.036935 -3.2675128 -0.024248503 2.7723217 -0.73749983 -0.39601612 -6.413624 1.832396 -3.8778012 3.5136907 0.24808377 0.5103412 -1.2783691 -2.9456992 -2.20633 -1.5489175 2.5043252 2.0529716 5.305412 -1.1678723 2.9475706 -7.4570684 4.1796184 6.098904 1.4869283 5.147101	Pentafluorobenzoyl chloride is the acid chloride of pentafluorobenzoic acid. It is a sensitive derivatising reagent for the analysis of amines, amides and phenols by electron capture gas chromatography. It has a role as a chromatographic reagent. It is an acyl chloride and a perfluorinated compound. It derives from a pentafluorobenzoic acid.
13932394	-3.5590343 1.435671 -0.3596021 -0.97783566 -1.2634939 -4.105811 -3.8395813 -1.9372501 -0.90386945 0.4626457 5.9162498 -6.00346 0.46942824 8.205594 4.182123 0.7784929 1.6934022 -0.41375643 -8.150901 4.5666 -1.636198 -2.5220788 1.9387769 -3.449006 -1.5026311 -0.2564013 -1.2585839 6.617206 -1.0229764 -1.5617851 2.333795 -1.8712685 1.7419784 3.649466 1.3752974 3.229361 -0.75501853 1.5174783 -0.1198735 -1.1023799 -0.5176567 1.95097 -2.1496084 -4.5893893 2.1152122 -4.1205707 4.2669787 -3.5283315 2.4403758 3.7841635 3.8921154 -1.4382768 1.9469657 1.7007256 0.04365965 1.5338366 -1.6150242 -0.86647505 -2.2141914 -2.2627754 -3.2663457 -2.7275486 -1.1914341 4.2880597 0.7016169 -2.9147034 1.6064749 0.20897782 -0.34502572 2.329075 1.1870964 0.79507995 -1.1533909 1.0927186 -2.0149546 -1.2468377 -4.905965 6.6125555 4.3835335 5.2665687 -0.7230012 -2.6738591 -0.7468964 0.34297812 1.3825179 -2.0109441 -1.4958684 -2.6205418 7.844948 -1.3857176 -2.5834632 -3.5368133 0.6126403 0.20266291 2.5579257 2.9036674 1.4006828 1.0023202 -1.2923203 -0.32035756 1.066392 -4.745075 -4.080797 -2.4432325 1.7306068 1.5406681 -0.90007526 -3.56784 0.9826628 0.64099455 -2.358361 -2.6504316 -3.6121812 -0.50872606 3.862492 -1.1871722 0.36990714 0.3137941 0.4872802 2.1009617 2.6959946 0.5186454 -2.2406003 0.06663765 4.005849 -5.212949 4.2648787 3.3905473 -3.8394928 1.0760157 1.7782836 0.57363176 -5.9095426 0.6315386 4.9050264 2.2336154 -1.266059 -0.8889084 3.0970826 3.2874594 -3.9451113 -0.9970813 -2.491744 1.2957101 5.517568 -5.5866656 -1.1927165 -0.016245216 -2.8550408 1.8857477 3.4454684 -1.6268938 -9.115066 2.8080633 -0.70317876 2.8672097 3.5521104 0.60301065 1.4204013 -4.590844 -3.0637634 0.22089978 -0.8753966 -1.7857504 5.110412 -2.1100206 5.8603654 3.8338478 -1.2672334 -1.8837115 0.79450953 2.142001 2.616562 -1.0825325 1.3363748 -0.9870312 2.8906956 2.848079 -3.5461094 -0.7511511 1.6358056 -0.49682522 -3.7652075 -1.7094872 3.2032764 -1.6814656 -3.605148 2.581185 0.954854 2.1228123 0.68006086 -0.37892532 1.2932291 -1.219667 -1.8760293 0.016357526 1.8672686 -2.0527148 0.57975423 -0.57072955 2.303593 -1.2969228 2.7129543 2.2032902 0.754194 -0.44193813 -1.4589002 -0.3450467 2.4752326 1.6746119 -0.5388429 1.895894 -0.74688804 -0.41395742 1.4681969 0.8157795 -0.7447963 4.214282 0.6095517 -1.1747912 2.6746209 -3.9658403 -2.2443864 0.391956 -4.5003433 -1.3271095 3.6557593 -0.6799881 -0.8648989 -1.4268552 2.5983453 6.0490828 -0.46189672 -2.205908 0.0133436695 0.37163574 -1.6378354 0.3685095 -0.6827862 -1.5754375 -0.23603365 -1.5849026 -0.31815034 -0.7345071 1.8312944 0.002675727 0.6618699 -0.6496045 -1.3827777 0.8775976 -0.31088322 2.987706 3.668178 1.0067421 -2.1628952 -1.0471509 0.26885659 -2.6863408 0.82343364 -1.2521441 -1.0441229 -3.0560753 -2.7198331 2.516265 -2.479498 0.96163285 -0.8754957 1.0611911 0.60610205 1.8695117 1.8643765 -3.3136373 -0.47143817 4.084628 6.2998543 -1.7711453 2.8406873 2.7378917 2.246781 -0.8121147 -6.0120177 -2.9391713 -5.0891943 4.5092254 5.4824057 -2.2393577 2.3795128 0.28336474 3.5299773 -0.48618633 1.0748332 0.90836555 5.431553 -3.8282738 0.84433603 -3.6085043 -1.5299335 -0.8439498 1.4748602 3.2496643	1-(4-hydroxy-3,5-dimethoxyphenyl)ethanol is a member of the class of benzyl alcohols that is ethanol substituted by a phenyl group at position 1 which in turn is substituted by methoxy groups at positions 3 and 5 and a hydroxy group at position 4 respectively. It is a member of phenols, a dimethoxybenzene and a member of benzyl alcohols.
57681561	0.2104097 7.5381823 -2.6431808 -3.033077 -0.74622655 -5.9899025 -8.6195 4.441281 -2.4261434 2.3017333 6.4249864 -8.4121065 2.7081878 13.578436 4.72522 -0.98031914 4.8636246 2.7444613 -12.772155 5.5085545 -7.94013 -5.5403023 -2.2679653 -8.535282 -0.7523798 2.0779836 -0.5582524 11.385138 -4.670034 -3.2074897 1.1420337 -3.5406587 4.5749297 5.5285273 2.802763 5.0056415 2.2817116 4.104214 -2.835639 -1.2508874 -2.5796971 -0.76468647 2.1646216 -7.0483747 -0.3687252 -3.1481445 8.712623 -3.5815043 0.5967895 6.5376 6.669196 -1.3712639 4.48761 4.632043 -0.81181675 -0.8556362 -2.7890518 -4.7389364 -4.331434 -1.214219 -4.2168856 -1.8394709 -1.104197 4.8094244 1.294561 -0.09507638 -1.5193504 1.4147977 -1.7092996 3.8214717 1.6359468 2.7032282 -1.7520312 -1.262038 -0.5853315 -2.122405 -5.1469083 8.800551 10.758949 9.588477 1.1509205 -2.7632089 1.9594722 1.4953651 -1.2387185 -2.969803 2.6058824 -2.9751313 12.624244 -4.514306 -0.47764438 -4.8487487 -0.97801477 -0.6690146 1.7061477 5.2027307 -1.2556129 1.5621396 -6.042716 0.4074864 -1.004197 -7.0762835 -10.757761 -3.0692825 5.7530813 1.3036413 0.4644799 -3.804041 0.5579214 2.3376 -4.084993 -6.298461 -3.6572294 -1.6982846 9.861619 -4.661713 4.766009 0.9155526 3.753498 8.933747 5.01438 -0.03796619 -7.9927697 -1.2142899 10.34463 -8.683267 8.480936 6.7080293 -0.76463985 5.93765 9.667909 0.8851107 -11.7695465 1.9150758 13.092019 4.5436163 -0.49533847 -2.0666547 5.767415 9.112596 -5.5810533 -1.8170604 -0.9972514 6.011736 7.4687867 -8.708088 -2.3007505 1.8018981 -8.992322 4.3482924 6.49562 -3.255061 -18.74847 1.6219622 -2.4779217 -0.58182603 8.705267 1.6901407 0.7021802 -8.200035 -3.167922 1.1758857 -6.0024877 -7.575877 6.1548686 -4.7856274 9.2766285 5.296834 -2.7131076 -2.9228952 -2.8485546 2.849302 5.986407 -3.0567286 1.1101884 -1.6521077 4.2936735 3.5734544 -4.975707 -0.01670605 7.3597126 -1.4259012 -6.887034 -2.5250754 7.1843576 -3.9162908 -6.468462 3.586908 0.08217079 2.3923364 6.5840936 2.814584 -1.1034539 -0.91569364 -6.0177016 -0.2629508 3.299711 -2.173678 -1.768082 -1.494651 4.409422 -11.15992 5.778542 2.6923258 0.84051293 2.6531234 -0.90872395 -2.6111376 7.198401 3.3382547 -1.3416696 7.9968715 3.4158888 0.66510224 4.898147 2.625276 -2.7271662 3.4306772 -1.0862865 -4.2791305 3.779012 -9.25572 -6.498995 -1.0431504 -10.480631 -2.720097 5.3091435 -4.2521887 1.515696 -4.851806 3.8800538 7.684312 3.8509123 -3.437821 -0.8853352 0.06165743 1.2539511 1.6799792 1.917699 -0.22947907 1.4692156 -8.694078 -3.3428621 -0.33624372 1.7809963 -2.2172246 4.0370493 1.4643655 -2.821176 2.9806035 3.9805853 7.1631637 5.453092 1.3471534 -4.6741657 -2.8036687 5.644298 -7.3949795 1.1352836 -6.5605545 0.5031744 -2.891254 -8.271998 2.6806035 -9.689314 0.44312385 0.46867552 -0.8956484 4.1666436 4.276971 4.644745 -3.6340551 -1.8869762 10.983561 11.272287 -5.645554 4.473295 3.8743792 0.13780016 -3.8326833 -10.126765 -9.430742 -7.77079 7.2487674 7.883997 -6.4702454 1.9144431 -0.28703704 9.100703 1.348612 1.5693653 2.0175204 10.198421 -6.2249503 0.593365 -6.5764446 1.9910067 -1.1615343 2.7428534 5.02766	Indacaterol(1+) is an organic cation that is the conjugate acid of indacaterol, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an indacaterol.
2345	-0.8412112 6.36851 -0.90722543 -3.2260995 0.68079233 -6.488408 -6.907372 3.0004292 -4.395191 2.8567982 3.4575663 -1.8354591 1.0358534 2.7736506 2.5927103 -2.0977926 1.9855008 1.5834008 -5.3358088 2.603611 -3.0357795 0.5731529 0.27205116 -5.013069 0.041895702 -2.0173054 -1.3037513 5.0368667 -1.6145558 -4.065989 -2.1330488 -1.980559 1.3511947 0.5405747 -1.1056439 3.3773317 3.6291492 1.3704718 -0.15908772 0.9902254 -3.203131 3.4951332 2.9942563 -3.2520862 -3.2657254 -3.5957022 5.128619 -1.9607129 -2.005772 1.7398736 6.519019 0.40030748 2.0802667 1.7614552 -1.9713916 -2.234266 -1.9522947 -5.1205006 -4.344328 1.2088656 -0.35135755 -0.1863923 -0.5210313 1.9729415 -0.3899271 3.5198438 -1.9434484 -0.9751687 -0.022077747 2.7169547 -1.2511027 3.5920193 -2.4183853 1.9588027 -1.666259 -0.99888015 -3.4595513 4.233885 2.2016459 5.369691 1.7377005 -2.3736005 1.9915714 -0.4425178 -2.9466429 -1.7072093 2.157642 -1.9728998 5.8302298 -0.61907357 -0.5931498 -5.2831693 0.2066854 2.1183984 0.785029 0.033305876 -0.58114594 -0.69510925 -5.6519275 -0.9344941 -2.8335557 -1.5953798 -2.639951 -2.8454251 1.8460708 0.65860206 1.0134051 -5.1312537 1.2668092 1.0272543 -0.102900535 -4.801536 -4.808109 -1.8440123 4.576097 -2.85497 3.8648553 1.9280376 -0.15836775 2.9693694 0.00010026619 -1.1698114 -3.864288 -1.2352401 6.5728974 -5.5146055 2.5109904 4.388391 2.598929 0.30030975 5.132199 0.8411589 -5.217901 2.5980747 3.3004503 3.436356 -3.4054077 -4.516931 -0.21116072 3.1012077 -1.5809113 0.78002906 -0.6548896 2.3783944 8.526035 -6.220738 -0.3203169 1.1818602 -4.9974365 2.5629272 8.7211485 -5.3034973 -8.320192 1.5905681 -1.2323798 0.7929379 2.2349691 -0.1797095 2.2713127 -6.699383 -2.0604413 -0.955298 -2.856336 -2.4417064 3.2339575 -1.6190662 9.560329 2.629851 -3.5757425 -2.3516066 0.36452016 -1.5770292 5.128331 0.81288886 3.2052755 -4.235401 4.20405 0.040642694 -6.538591 -1.827445 7.250174 -0.048099007 -4.9018693 -0.68444264 3.022602 1.5415105 -5.7904167 2.8516479 -2.5791917 0.25194788 5.8461676 -2.0273783 -0.30325028 -2.8728137 -4.32662 -2.487065 3.856484 1.343408 -0.66802764 -0.19665313 -1.5853314 -8.262518 0.6100456 3.374618 0.6612624 0.6257 2.2763953 -0.93426865 5.2810197 3.459241 -0.922074 5.476019 2.0547664 0.2714712 3.4033585 1.0586905 -3.8148699 1.5542417 1.2483209 -2.3800874 2.6923392 -5.8905144 -5.3518353 -1.8865252 -6.6889067 1.4344641 5.1165915 -0.52719325 0.14937544 -2.3565145 2.1226115 7.4745593 1.553148 -1.3114934 -2.3029613 0.4073949 -1.7728897 -0.30178127 0.5213759 -0.46513352 -0.34391224 -2.7080417 -2.375567 0.70704067 -1.452534 -3.4046545 2.787836 0.027022416 -4.0108285 2.591854 1.7155712 5.285907 2.7100606 -2.9780002 -3.3210397 0.3028092 2.9231873 -3.3091302 0.5714412 -4.6221027 -1.4404616 -1.3672147 -5.1261086 0.90435046 -4.3287587 -2.39778 -3.3243332 1.1935942 0.10186104 3.4996338 1.2054135 -1.5463549 2.2211397 6.4678926 8.042264 -3.1441624 1.5787948 3.3798342 -0.61664313 0.29392266 -5.417795 -6.124697 -4.164365 5.3085055 2.5050557 -1.0457122 5.452474 -1.5451491 3.0123596 -0.7290183 2.2080088 2.3026156 4.689078 -1.4802463 2.6936715 -2.6328301 1.7036215 -0.09705765 0.07934636 4.619771	Benzyl benzoate is a benzoate ester obtained by the formal condensation of benzoic acid with benzyl alcohol. It has been isolated from the plant species of the genus Polyalthia. It has a role as a scabicide, an acaricide and a plant metabolite. It is a benzyl ester and a benzoate ester. It derives from a benzoic acid.
91972196	6.025124 72.030426 23.826157 -32.72404 5.519696 -116.90346 -1.1191001 28.931988 30.25938 30.061415 25.23116 -56.230976 -39.36224 18.973114 10.268969 -22.162151 21.893188 -8.342601 -150.64767 63.1047 -58.88363 -90.48483 -54.531155 -72.84072 -55.482227 40.59052 16.057495 66.19932 -18.751781 -48.718987 16.926641 -33.28281 1.8263463 65.24603 106.308365 24.254038 -35.787548 105.00733 -8.214008 25.02074 -68.63009 -5.8241673 -9.762248 -13.99804 -64.18306 -5.7390738 -13.178342 41.831005 -15.996589 114.67626 69.08672 1.8966846 62.89955 29.015383 83.45912 -21.773306 -3.4070866 41.88988 -23.196405 -27.136612 16.932781 -82.67845 20.013115 96.61507 -4.76753 0.7531042 24.815514 9.834079 19.86907 -32.82494 -2.9399147 20.727776 -72.420364 48.361813 -5.1235 -16.738081 -79.84275 80.02251 2.5298636 28.20747 -71.78285 -43.118042 -16.872314 37.748993 33.399254 -21.34305 62.060196 30.044054 93.40055 -37.66964 5.468685 15.030396 16.696936 9.369332 -8.003453 -12.279873 52.159904 1.0531268 21.901619 8.49081 71.480995 17.556103 -85.29543 -16.697765 4.438528 31.913744 -1.5506208 13.244877 18.554594 65.70139 -55.57705 35.75176 -16.955957 -9.914259 76.39529 -40.432343 -32.46831 36.669888 74.56104 63.813084 81.42996 32.360104 -98.28553 -19.881657 44.178947 -137.27147 102.13505 89.72371 -50.768105 61.570526 48.97637 -1.8356291 -80.57429 93.514984 134.32533 2.8122888 43.5554 -0.43120158 127.996956 58.505577 -58.676533 0.7239294 11.545111 43.304367 144.28598 -103.15893 -48.219776 117.58724 -83.20769 19.633966 53.952686 24.406174 -79.89921 23.422882 -18.95517 49.988106 117.478485 97.265335 142.55643 -27.26809 -116.630264 8.91024 -70.50839 -30.343508 49.235134 -15.305653 159.9651 59.40139 -71.34404 26.853014 54.01734 86.63233 36.569016 -12.411765 -27.999352 3.7793021 125.17292 81.27228 -58.98635 -57.26744 -40.232178 7.251556 -69.83393 12.205386 44.332825 7.9490333 6.883065 -27.492563 44.235996 30.669807 45.19529 84.06002 7.2640686 21.68591 2.5657642 40.275135 27.316288 31.008362 21.497002 11.820606 -30.783216 -10.205604 49.569542 77.410286 42.52231 -28.125687 -2.2369018 0.28465527 6.198844 52.46752 4.92515 -15.914196 -17.87591 -46.62501 -19.987724 32.77768 -41.657604 -4.437338 67.28744 -37.344437 -27.541426 15.678485 -22.321856 70.94858 -98.63095 -39.485935 -65.02326 26.649609 -11.962322 48.796146 8.059005 28.49324 -11.621869 -17.01476 2.0236225 2.7244325 99.79054 -0.5478965 -83.54275 -33.362442 -13.485044 -15.593349 9.721055 -19.816898 66.48959 13.187214 4.273532 -44.05003 -27.162655 13.998137 46.773045 13.486171 -32.36872 33.179314 31.911678 28.278837 25.598783 -98.749664 -49.908615 8.441705 -27.56712 -51.30975 15.600571 -21.68227 42.269993 -22.294268 36.33729 -8.302654 70.68992 -30.735174 -10.782617 -3.6824389 6.342801 0.14386989 83.75622 108.63308 -29.011305 -61.300762 53.232376 10.551715 -10.637024 -20.225222 -8.068222 -2.4675822 76.868416 -27.734175 -19.577696 -25.76154 71.88201 21.206198 54.40115 -31.333242 109.188965 -18.80864 26.636068 -106.15709 0.36004385 -20.66844 57.182312 47.791588	Galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate is a lipid A where the free primary hydroxy group of lipid A has a branched nonasaccharide attached. It is a member of lipid As and a dodecanoate ester. It is a conjugate acid of a galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-).
3013918	0.72373223 2.11838 1.2768291 -2.8569255 -3.78483 -5.3123164 -0.38287306 0.9502218 -0.97029465 0.89284873 3.09898 -3.1887498 0.13809364 -0.6508801 -1.8785481 -1.6607715 -2.52641 -0.79171526 -3.3046389 1.3175274 -4.8594804 -4.3721757 -2.3905342 -3.2096865 -2.1785436 1.0836229 1.9061489 1.9650962 -0.86541516 -3.2143598 -1.1811385 -4.2860827 -0.7430438 2.0960865 2.5956085 1.8895478 -0.6660112 1.7295253 -0.7725763 5.616704 -2.1842916 -0.8654352 -0.039340444 -0.3377522 -1.6831774 0.9404843 0.62035 0.3442853 -2.2582476 1.7365339 5.0139217 0.70835614 0.7368326 2.1448994 2.638874 0.63188505 2.0643947 0.06858821 -1.1346498 -0.043001905 -0.061373837 -1.6696669 0.61724997 1.6457214 -1.5203422 1.5562932 3.1304033 0.9112499 0.4653991 -0.4535264 1.5423632 3.4362874 -3.2284968 -1.8660896 -3.171508 -1.4425364 -2.7596364 -0.8074325 -0.63193953 2.6908293 -2.3071668 -2.8913782 -1.1544454 0.88806355 1.2296258 -2.799599 -0.73918146 3.2077453 1.0368409 1.4485488 -1.2511188 -0.54939586 -1.5112551 1.5580283 -1.9894748 2.766994 1.0417755 -0.044577762 -2.8934271 -0.10673714 2.2566762 -1.316583 -2.0769606 -2.310763 -1.1458727 -1.8924863 -2.0511835 -0.36396617 -0.714932 0.76054597 -0.6642425 -2.9977937 -1.8593572 0.4419068 2.4009736 -0.2840154 1.2646267 0.35625654 1.9353993 1.2541397 2.0883877 -0.9538743 -2.064213 -1.1538959 -0.070500776 -1.8806746 3.6965473 4.561701 -0.21538323 -0.61639607 3.325492 0.28653064 -3.451829 1.2271956 2.380327 0.5793727 0.23339055 -0.5922413 5.0671597 -0.75931156 -0.6596235 -0.4415177 -0.6141953 3.2737613 3.8933032 -3.8851566 0.22051686 1.1651931 1.054745 -0.077867776 -0.8260622 0.36160508 -3.8581655 -0.5320587 1.843957 -0.24712989 3.0639281 0.6412633 1.149988 -0.4106478 -3.195491 1.6284971 0.5607901 -3.4971976 0.28759414 -3.621422 3.4273922 1.2201604 -2.3864906 0.9794588 -0.9553856 2.9375095 0.4935325 0.5586731 -0.5537255 -1.2246592 3.2964194 3.657126 -0.84888864 -5.1347284 2.690461 0.087174095 -3.2345657 1.3731518 0.16527903 -1.0108861 -2.3080513 1.4342691 1.6930658 2.409102 3.0962145 4.2980957 1.299225 -1.0607148 -1.8408664 0.3387639 2.0534167 1.3621382 -0.39415044 -1.6141562 -2.640038 0.64320874 1.4266374 2.9324222 -0.27018085 -0.8471304 1.9670439 0.79749244 2.5753987 1.5622848 0.5637841 -1.7634904 -0.70122766 0.83794487 1.6314882 1.0742059 -3.0027883 -1.0814689 1.0923189 0.6513482 0.00063088536 0.516312 -1.8024616 1.3389298 -4.489085 -0.6563653 -0.017086908 0.908618 -2.8979988 1.7714889 0.498513 3.034067 -2.1821675 -0.8082523 2.5730412 -1.5380371 1.5368289 -1.7440358 -0.25337532 -0.4372809 1.1306435 0.78861165 -0.32807612 -0.87896866 2.4770987 -1.5570258 -0.8536899 1.4628761 -1.6306375 -0.09633279 3.1133828 1.857826 -1.2601329 2.5984333 -1.3821998 -0.0545855 2.0259235 -1.5370833 1.2140833 0.6193397 1.5085918 -1.9776319 0.16629279 -0.1776983 -0.72208786 1.891806 1.0551713 0.36373135 3.0987332 -2.2434196 0.34661233 -0.025885686 1.4392538 3.5248675 3.8204498 0.5545869 2.5700865 -0.9321848 -2.0250897 -1.1225142 -1.8752584 -0.23185323 -1.8383482 0.4537294 3.6799915 -0.39556646 -0.33625323 0.4059857 1.6097113 0.33437067 5.9840765 0.7621211 2.7934709 -3.9409747 -1.7210999 -3.5189734 -2.2773688 0.06939489 3.4707794 0.9874147	3-methylmalate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-methylmalic acid; major microspecies at pH 7.3 It has a role as a human metabolite. It is a conjugate base of a 3-methylmalic acid.
91858386	-2.3271275 9.6331835 5.842348 -0.01698343 0.9293037 -25.047789 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.154688 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.8504305 -6.4560146 11.793383 2.688532 -0.2751307 -14.779299 3.5481265 -2.700586 1.7725741 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.5018768 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306706 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.128675 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.7237253 1.2086354 -8.1484165 -18.997438 14.4773445 -2.0348852 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675826 2.2456665 -0.8849634 -6.885982 9.922898 4.7550173 -0.0877838 -4.3583045 11.021787 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041644 3.8765008 2.604258 3.9227138 -8.300025 8.10163 6.9527087 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.7663039 4.587366 -12.976498 18.285799 26.465322 6.0833225 7.574935 -4.065649 17.140242 16.221905 -10.916314 0.7550254 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721073 -15.527658 3.4320884 12.275759 4.8924313 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642932 -0.68687254 7.006269 -2.8649328 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892763 -3.8947146 -3.8307428 2.0962121 14.157765 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463151 -12.124666 -0.4190532 1.3232121 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376395 7.742531 6.6075087 2.2565205 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733725 2.5199404 -1.0915827 6.8574843 15.635999 7.175483 -1.2477546 -4.081863 0.68873054 -0.17064294 10.499932 2.9981654 -2.367713 -10.282071 -4.9093747 -6.9835734 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173733 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.6558532 -16.437561 -7.2368507 -5.533235 -3.2487824 -1.653499 -1.4371341 10.916009 3.7739248 1.3952419 -8.576841 -2.7598069 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.997362 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372951 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264683 -0.6336344 12.248741 -10.879715 -7.742873 -5.876205 15.016404 5.009166 3.9618795 -6.2984996 21.25006 -1.1056294 5.5612497 -16.945242 -2.047006 -4.920011 9.9335375 4.5754657	Beta-D-Glcp-(1->2)-alpha-D-Glcp-(1->3)-alpha-D-Glcp is a glucotriose consisting of one beta-D-glucopyranose and two alpha-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages.
152839	1.3503977 6.2828455 -5.285291 -2.3561156 -3.8577948 -4.6793623 -3.7786565 3.1596062 1.917841 -0.37494415 9.331055 -9.774707 0.79924476 17.297976 5.4155054 -3.3000581 11.193384 1.5136658 -14.513246 2.7909434 -0.8174065 -10.443204 -1.9588896 -1.294602 -1.6475183 -0.28410128 -0.9173873 13.718256 -1.6316643 -5.712706 2.0997696 -3.2793376 5.6162677 7.5673947 5.07995 6.9935765 1.5884023 3.8752563 -0.52588975 -4.2171783 -0.7157244 0.9956682 3.209432 -11.713595 1.408846 -2.3354456 8.488989 -5.538675 4.139233 3.84125 6.065666 -3.3278403 5.4600935 6.8439627 -0.37592077 5.934496 -7.9615545 -3.8848279 -1.9990124 -1.4005055 1.1208191 -2.1330426 -4.324851 4.6107726 -2.8223875 -1.8693953 4.6118402 7.518654 -1.5908331 1.8141963 3.421371 -3.2385674 -2.1099005 -2.53566 0.21541065 -4.6502256 -6.570007 11.949317 12.366971 10.195885 0.5142173 -4.732561 1.596329 3.3826184 0.056518167 -3.4941864 -1.5182333 -6.986234 10.264804 -5.372998 -2.8284357 -2.8659654 -0.47619942 -1.7014902 -0.9026124 5.750381 3.2680187 4.2627034 -4.877173 -0.65890735 0.9052026 -14.582424 -9.682606 -1.3971001 3.9654956 3.5175776 -0.4867894 -5.354784 3.9386122 -0.728191 -5.409856 0.83147824 -1.9627384 -3.4291215 7.2659144 -3.332447 0.80361974 -3.8292415 4.491753 10.004237 5.068822 1.5201926 -4.0108786 -2.6568189 9.469148 -11.531545 9.861632 1.7425413 -4.593933 4.956196 2.247438 0.3509541 -10.962831 -0.5932714 12.632517 7.310984 0.9677215 -0.7944393 5.454479 12.67528 -2.7943563 -2.898137 -4.524945 5.349059 7.2338066 -7.1177826 -5.1489263 3.0197515 -8.070355 -3.270201 4.595536 -3.3167367 -19.53917 2.999268 -1.4931926 -0.6039239 5.7313104 0.407771 -1.5400139 -7.871936 -2.6954508 4.5709558 -1.9610839 -5.77009 5.658731 -1.170587 9.682387 7.6897626 -3.9340572 -7.626335 -2.2283702 5.8454175 6.344082 -4.4102383 -2.0516572 -2.4268084 2.8945136 2.8764153 -0.82598835 5.4032593 1.3657758 -1.157621 -10.080214 -5.907977 1.3954767 -2.798708 -10.665954 5.4840918 2.7982893 1.5160528 4.8504086 1.460613 0.8780569 -0.1480994 -3.524865 -2.8059466 4.709057 -6.247343 -0.18846625 0.36461866 1.1291192 -7.483388 2.2574186 5.7578425 -0.4720505 1.7739291 0.088959225 -5.327742 6.7588034 1.4769965 -0.84340346 7.839249 1.3831496 -4.902458 3.4246926 -1.3694998 3.0949094 3.7396028 -0.7083422 -0.63487405 3.7563772 -7.7697673 -7.2059717 -0.74514174 -4.4992566 -4.5700564 6.9272833 -6.9519644 3.8921177 -4.054629 6.3329296 8.957916 6.3780723 -4.0022926 -0.8971455 -1.2119721 -2.2767227 -0.067573376 -1.1400138 -6.4289947 -0.85733396 -7.568693 -9.287566 0.3451211 0.048597455 -2.877977 3.5173063 3.0590303 -4.6142535 -1.6260319 2.3808014 8.980769 4.3721356 0.89096224 -3.128139 -0.64424956 6.51109 -3.8792489 1.2032026 -8.556176 -0.44938505 -7.52226 -5.3652782 2.341181 -9.421381 1.6647236 2.4204342 0.5120708 0.98979485 3.3597102 4.740324 -4.5332303 2.0489779 12.228509 7.2301674 -3.5235136 5.3944287 9.464254 0.7116364 -3.3387244 -17.511353 -5.5642757 -7.3199544 9.706796 6.3096595 -6.531812 -2.1144187 1.5681967 11.208871 2.5374956 1.0212737 1.1947439 10.626369 -2.0351124 1.1484278 -7.4675508 3.463581 -1.2099099 1.6505518 5.9361587	Mollicellin B is a member of the class of depsidones that is 3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine substituted by a hydroxy group at position 10, methyl groups at positions 2, 2, 5 and 8, a formyl group at position 11 and oxo groups at positions 4 and 7. Isolated from Chaetomium brasiliense it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, a Chaetomium metabolite and an antineoplastic agent. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound and a member of phenols.
44558864	8.874942 20.365252 5.2441807 -21.273739 5.982818 -15.418997 -9.444312 19.631985 -8.774576 13.338486 27.698908 -22.828796 2.6968493 -5.1763906 0.4739563 -13.513511 3.517292 8.735228 -29.95974 7.1157055 -21.647066 -23.189375 -7.5661592 -30.851229 -13.181617 17.37464 4.7718673 25.721941 -17.18511 -23.033257 -1.9661763 -14.045229 -2.4223368 20.06362 17.24284 19.780731 -9.441565 38.973972 -5.4982324 18.013851 -15.600196 -14.612856 2.14659 -11.209385 -23.345118 3.3553095 4.2596025 1.3589714 -7.894159 15.514202 26.69512 3.4743495 17.349493 16.35008 15.5092745 -12.660562 6.403579 -0.1972918 -9.164782 -8.122084 3.8186557 -19.545574 5.8341923 27.053583 8.13182 2.6320379 8.136349 1.5408537 7.932136 -1.3651737 -1.4147731 -4.3490434 -16.929214 14.801897 -6.0105157 -2.8880408 -6.6103854 16.176462 14.075106 8.747398 -17.989035 -14.718817 -6.3006988 16.370928 8.4777 -6.740886 5.501564 9.274478 33.95585 -11.816219 2.971009 11.953202 9.109329 4.0952535 -2.465681 3.9410272 14.00984 -6.795398 7.2031927 14.5754795 12.827188 7.2036448 -15.026693 -2.6566975 -20.809 7.492115 2.1967788 -10.736314 7.9815817 29.820477 -24.10754 8.399124 -18.834936 -1.5211148 10.370439 -4.3547645 -8.787589 4.9604087 11.8351755 27.388788 29.35243 3.9810157 -22.93713 -8.736926 19.164639 -38.857735 29.14394 27.20568 2.2317898 23.968876 25.108337 -17.668173 -19.444324 20.181738 21.600756 0.38420433 9.749903 -0.25050858 40.589096 9.245427 -10.309636 -2.1621618 -2.955003 15.884381 31.821337 -39.480766 -14.21482 36.75404 -22.124655 2.6826358 11.985514 -0.21650572 -17.918116 1.9226626 -8.516301 6.557258 22.473991 26.519392 33.67953 -7.3066335 -29.474674 2.0132563 -25.275562 -16.043472 17.261389 -6.1735153 26.004578 25.727837 -27.7606 6.558427 13.979288 21.183979 4.5624557 -3.5770767 -1.4224286 -7.393103 38.375347 19.513792 -27.70063 -25.437748 5.8741064 3.4242992 -16.581514 3.7525878 15.955285 14.426851 -10.598337 9.019932 9.844292 16.17816 14.582234 32.089756 -4.8371186 -5.5956907 -8.789726 -1.0326934 7.6767397 12.387808 6.7633023 0.79102993 -22.239767 -9.1982355 13.646337 19.426374 1.7530365 -11.0173645 6.5992284 2.7266905 6.0075045 14.278428 -12.973217 2.7124536 8.218141 -15.99377 4.8128486 -1.6580389 -17.001451 -2.7542112 17.543549 -1.6121207 -1.8022017 9.367348 -21.327377 7.2368717 -39.53201 0.89549875 2.4251 -2.3872764 -9.873867 8.987241 -1.5996854 15.465698 -13.215428 -17.3797 4.7112193 6.1249423 23.256746 1.3479602 -6.4896684 -0.5134166 6.2893877 -6.3206487 1.1196107 -4.9779663 7.778979 0.76422924 13.98866 -2.0130253 -13.175112 16.275278 16.20907 4.752074 8.115997 -2.8135211 -8.389928 -6.4010577 19.566729 -22.807144 -8.499099 -17.9074 5.8212113 -17.338781 -3.1921377 -6.3648405 10.203524 -4.637165 2.251699 -4.4265847 22.776855 -8.180461 -6.3596616 -3.5423615 14.686779 14.373008 21.750717 15.165481 -4.9724565 -12.308247 15.415541 -6.5131545 -18.61716 -9.132234 -12.916155 -0.9435033 26.694798 4.071054 3.476893 -3.3724103 17.923056 6.2115064 32.297684 3.4657815 21.860382 -3.7989497 14.317245 -22.806393 9.449509 2.0927823 12.317488 16.623617	2-[(2-{[2-({2,4-dinitro-5-[2,2,6,6-tetramethyl-1-(ylooxy)piperidin-4-ylamino]phenyl}amino)ethyl]amino}-2-oxoethoxy)acetamido]ethyl 1,2-dipalmitoylglycero-3-phosphate is an aminoxyl (nitroxide) free radical dipalmitoyl glycerophosphoethanolamine derivative used as a hapten in immunological investigations. It is a member of aminoxyls and a glycerophospholipid.
135857568	0.69800365 9.551185 -6.2844067 -4.6853957 -7.33656 -1.6506528 -5.122394 5.5740895 -0.89082813 0.52021 4.774801 -10.083979 8.845103 22.911465 2.6324704 -6.2560306 10.989279 1.8274693 -16.051413 4.5334334 -3.2610707 -5.8577127 -1.7774589 -11.398869 -5.029294 -1.0177438 2.5660005 11.273851 -6.7183847 -5.8974905 -4.51385 -0.97704214 5.436727 9.791323 6.9718943 11.239488 1.6695955 7.335649 -0.48191702 1.7433211 1.9064537 -4.4398394 0.50646925 -12.108405 -6.0195265 -0.053911924 3.7683315 -1.0841814 1.7433554 2.362702 7.561909 -2.2540147 5.127012 12.357851 0.6796854 -0.6683829 -1.8222111 -7.169156 -2.476521 -0.15401703 -0.8911162 -2.3723145 -3.4957397 10.088387 -1.8942859 1.6788568 -0.33028626 8.233873 3.1298523 -4.3671956 8.724894 4.048557 -10.463335 -6.6423516 -2.6202693 -3.64519 -9.367155 11.661533 14.567588 12.610366 2.1491716 -8.604032 6.1069603 8.677866 -0.4979943 0.1877274 0.24755412 0.53556025 7.4025006 -8.20468 -7.357119 3.3848274 6.989692 -1.072224 -3.847423 6.3543935 1.9753026 0.5785198 -4.0789394 1.5396538 3.8793063 -12.376857 -13.143064 -6.2296314 0.23614025 2.2787695 4.8326855 -2.9115832 2.552194 0.60946184 -2.7993584 -1.5672817 -12.416909 -8.313843 1.0165268 -3.8842783 2.6649544 -2.558621 3.1043456 12.270944 8.256902 -1.4810205 -9.47266 -5.8041906 8.072441 -13.253762 11.317675 0.4420008 -0.6412802 6.994265 9.422653 -7.083061 -13.713928 -1.9411292 17.38418 1.4160266 1.7312354 0.2562719 17.444065 13.296435 -5.2218003 -4.030451 -2.0890245 9.681703 10.237219 -10.056048 -4.633216 6.2688937 -10.212636 2.3046353 2.8592827 -1.6767431 -30.169342 2.7252777 -1.6484926 -5.1706223 8.454566 9.380249 7.0356646 -11.617662 -5.9239006 8.193534 -5.05862 -7.0590816 6.956483 -3.4368258 7.1944537 9.837636 0.5030231 0.6789136 -3.819823 2.8432178 5.7407804 -3.454464 1.2680765 -1.625283 11.20218 2.5095937 2.3438895 6.206746 6.6236033 -5.43615 -6.7898564 -5.7407393 8.711153 -8.695237 -14.907609 6.607735 4.698292 0.7854586 15.47822 10.82392 -0.53741306 -5.650479 -4.619846 3.371464 5.7935424 -5.1290927 3.2183583 -2.0156 -3.1062493 -6.621446 4.5315785 4.1023903 -5.360976 0.48701385 1.539953 -9.365405 9.786815 0.84412086 2.0116751 15.082437 8.697683 -1.0120033 11.37796 -3.6587355 2.1992483 1.9173752 4.7840347 -0.2453931 -0.71055925 -6.087539 -9.217952 4.436918 -17.454094 -2.2120917 7.757658 -7.9892373 1.2717718 -8.701666 2.8729393 7.320176 4.420374 -10.2786665 2.452988 -1.6931862 6.4629917 -1.2812781 2.629966 -1.8615583 4.42738 -7.08504 -5.6066995 -4.450504 -0.46626392 -3.4124818 4.6514034 2.5515695 -1.1414323 3.0659962 8.828148 4.9488096 -0.29701653 2.6988654 -0.9187455 -1.6837107 12.157967 -7.4291496 -2.630027 -11.183864 2.5087953 -9.6130085 -9.490593 2.1386743 -12.959293 7.322217 5.862009 -1.7949051 1.9774722 2.0230358 -2.7390392 2.2385669 7.8160195 10.630179 0.38439628 -2.600965 4.079177 10.786103 1.0450865 -8.476321 -14.955618 -3.4656045 -7.496562 3.354817 6.066208 -4.3333097 -0.9740035 0.6535786 10.8384 -2.562323 3.0253947 1.8567146 10.522426 -3.54296 1.3240926 -3.8907025 3.9690611 2.2855902 2.355036 4.5461	Biotripyrrin-a is a tripyrrole that is an oxidized metabolite of bilirubin, in which methyl groups are present at positions 2, 7 and 13 with a vinyl group at position 3. It derives from a hydride of a tripyrrin.
5280967	1.4920522 2.9090812 0.07515379 -3.088942 -4.1105094 -5.7064676 -2.0228848 0.74247646 -3.4868135 3.1127412 4.664787 -4.1032505 3.3072596 0.4934719 0.8272612 -2.7322226 2.5743127 -0.7201025 -6.41851 2.9289598 -2.0166774 -3.7945535 -1.0060782 -5.1744003 -3.8666432 -0.4383603 3.3664372 6.74896 -2.4073281 -4.6709433 -1.4817644 -1.2277573 -0.7810344 3.9467216 5.799861 4.19115 0.8111041 1.0972161 1.2947285 4.2112265 -0.3219956 0.58755535 0.18530402 -1.491396 -2.7428253 1.4370569 0.5697798 -0.29409248 -1.2402941 0.3900836 4.7587833 1.4470356 0.053171042 2.5899777 1.1123372 1.0501533 -0.46367222 0.92037684 0.9964865 -2.1761951 0.9811373 -2.9668937 0.3787575 4.338826 -3.1417193 2.5876853 3.1462615 1.9769179 2.3415425 -1.907194 3.544841 3.6019387 -5.861014 -1.5811346 -2.73779 -1.8699417 -5.2537284 2.3423553 1.7428821 4.443722 -2.3687427 -0.74078095 -1.1500309 4.42192 1.93258 -2.9702225 -3.7615821 -0.08267583 3.3220448 -0.33787867 -0.52995235 -0.43264303 1.4431916 2.814872 -1.1871454 1.5256971 0.44665456 -1.0733781 -3.4832518 -0.10910489 2.522111 -2.172445 -2.6691751 -1.7976086 -1.099688 0.41119024 -3.1918972 0.11995301 -0.099715084 1.9046464 -0.015984714 -1.6323258 -5.107396 -2.8312151 -0.21976644 -1.0595527 -0.87414813 4.440781 1.3435858 4.253703 1.9656914 -0.9035658 2.235937 -0.30777556 0.9247553 -4.1666355 5.2358685 4.462521 -2.03364 1.253129 2.588041 -0.7193622 -5.7013044 2.273553 3.1006453 -0.36295134 -1.1317695 -0.19827725 7.689657 2.2682414 -1.0549572 0.3029367 -0.955903 2.632535 4.190202 -8.78585 -3.3464506 2.2012143 -0.90752584 -0.58506787 -2.1653478 -1.7327511 -4.4927683 2.4459 3.3460188 -1.7020622 1.1580322 2.8163538 4.0878577 -1.8900127 -4.603223 2.765822 1.5182356 -2.7443573 0.050943032 -1.4219036 4.934388 4.949969 -2.7999887 -0.46724862 -1.1607922 5.187785 0.5964481 2.266216 -1.6189262 -0.6219227 4.952401 3.7199688 -2.3167665 -3.134599 3.0341253 -1.9157584 -5.1546626 0.3313403 1.3979256 1.0152047 -5.140998 1.1460578 -0.3316679 1.4585373 3.470028 4.238093 3.0415318 -2.6687565 1.5616741 1.5118172 5.964867 -0.051157184 2.4606307 0.8667979 -1.1492707 1.3101512 0.42467335 2.9634094 -2.1369236 -1.4741224 3.375173 -1.8987981 3.5470357 0.109062746 0.6176827 0.8753889 1.2443775 -1.4645368 3.9201756 -0.5993798 -1.2145126 -2.4632068 3.4027576 0.85437256 -0.3551246 3.4834578 -3.863016 2.1274393 -4.737979 2.2135448 -1.884689 2.946024 -1.2575282 3.0863569 1.8585747 3.5397584 -1.5895447 -1.8173504 1.5168407 -1.2825866 0.1856869 -2.475771 -3.6591065 -3.6437087 -1.9592704 1.747161 -0.30593172 -0.80524844 0.16144669 -0.12617941 -2.218824 0.44884354 -3.2963593 0.26054585 3.4221408 1.3765204 -0.8667352 0.925066 -0.48674816 -1.6014192 2.920602 0.11961716 -0.039937966 -0.9177133 0.38303694 -3.3274667 -1.8906457 -1.1974784 -1.4983428 2.5146315 4.791626 0.5297925 1.845299 -2.0739424 -1.3550538 -1.0914664 1.219598 3.0451837 0.1738065 1.2998674 -0.41731122 2.0355635 -0.4999891 -1.0078206 -5.0531363 4.1514845 -0.03744174 0.62003946 0.81082064 0.5897324 -0.3317828 0.5388371 1.9411358 2.220716 4.703805 0.10427822 1.0947657 -2.1061726 -1.9740107 -2.7235017 -0.97091126 0.7850572 3.4212217 2.1700509	(2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoic acid is an alpha,beta-unsaturated monocarboxylic acid that is (2E,4Z)-7-methyl-2,4-octadienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively. It is an alpha,beta-unsaturated monocarboxylic acid, a 2-hydroxy monocarboxylic acid and a 6-oxo monocarboxylic acid. It is a conjugate acid of a (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoate.
86290215	2.5595088 3.4287145 -2.1007714 -1.0417311 -2.2581422 -3.5172036 -2.3180113 0.1328604 1.6731007 3.5086477 2.5101166 -4.1488338 -2.0646665 5.5646853 0.31208742 0.30369467 6.27528 -0.8437483 -6.4639106 3.7638845 -3.2312865 -5.995964 -4.3208523 -1.6445005 -3.7188053 2.351158 0.6752873 8.3832655 -0.42793223 -4.159008 -0.021922708 -0.087734535 0.5703553 4.5611 6.083944 1.2240249 -1.5690986 4.073585 -2.390851 1.5165458 -4.4214807 1.5300877 6.2444863 -0.96182394 -2.9793854 -1.003698 1.2972478 0.11419606 -1.613622 3.710411 3.0861542 -1.341879 3.0868003 1.0470569 1.4930168 3.4919615 0.28462023 3.0342193 -0.735764 -0.37699112 3.8525786 -3.9204447 -0.72248816 5.1983438 -2.4033718 -1.9186809 1.7241393 3.215695 1.6975322 -2.8991182 -1.1520697 2.5567765 -3.365948 -0.8647286 3.359508 -4.125087 -1.9203928 6.0825534 2.8985505 3.0731578 -2.0780487 -4.058909 -0.6933014 4.6523714 2.1220937 -3.5108707 1.6016879 -0.99718475 6.5908847 -4.217168 2.0215158 0.099036604 -0.6883905 1.1283013 -1.6234543 2.772686 -0.56885034 0.02140458 -2.5584986 -1.6029589 0.38796264 -4.9731727 -5.865267 -0.98279023 3.2569382 2.2930355 -4.2674327 -4.011119 -2.1072996 5.349173 -4.582458 1.0989169 1.3553202 -0.711679 4.15351 -3.1827157 0.69323754 0.60842943 2.589053 4.7144856 2.0844939 1.4576846 -3.3975368 -2.3050911 4.405319 -7.008648 5.928261 3.5906494 -3.0480392 5.433055 2.896617 0.80564976 -6.5162253 1.6816611 7.0901227 1.9278606 3.7334757 2.8734646 7.285172 5.6194015 -3.6445858 -0.37741277 0.010451252 4.2351832 2.4527695 -3.698619 -4.869331 4.617814 -2.895611 0.89760625 -0.42212045 -0.5726368 -5.789537 0.6934416 1.0151653 -0.15443847 5.9187007 3.3999934 6.167265 -3.3755527 -6.9153624 1.0029052 -5.034193 -2.4625788 -4.2258725 -2.5456648 6.9155803 2.1711478 -3.784656 -0.58408225 0.2881634 2.6481907 1.7825749 0.7408183 -1.7769041 -1.0866169 2.1494327 5.532623 -1.9410214 1.0647756 -0.2719413 1.8067234 -5.9521775 0.4457583 3.8366616 0.4497893 -1.3939157 -0.009715289 1.4581068 2.3212807 5.1867704 5.0370426 3.5832329 -2.9936247 -0.08133159 2.6252542 4.7808695 1.5632383 1.6215739 1.3185701 -0.017064124 -0.63973576 3.3906052 5.21841 2.3269968 2.3512173 2.1599371 -0.7271265 0.7511183 3.331108 0.8938461 0.50568557 -1.6550616 -4.166188 3.1618474 0.5836116 -1.1910245 -3.9410832 0.4460377 0.029564649 2.5450995 -1.9256362 -3.5243318 2.7021496 -2.2571836 -4.2092237 -2.0832431 1.564228 -0.8309628 1.6916794 0.7229457 -0.6254984 1.4303377 -1.5142262 -0.3958967 1.9470776 4.595465 0.49069703 -1.5438818 -4.866995 -2.8362498 -1.8245049 -3.8444357 1.9315332 -1.6410326 -1.7543292 0.6721618 3.215056 -1.5469456 -2.284796 4.0469213 1.3184893 -3.1487885 1.9534281 -0.005747363 3.3750732 5.347538 -3.4463127 -0.8853444 -0.78711987 -3.170621 -1.877437 -2.4073536 0.885152 -3.2224507 -2.2884047 1.4235687 -2.5587513 3.734319 -1.3973863 -1.673606 0.4707939 -0.28061146 4.2495613 4.3284945 1.3114885 -1.8558176 -2.5148442 -2.0816624 -4.236301 -5.543806 -2.3041828 0.9628942 -0.24338834 1.565156 -5.1168184 -5.199181 -0.8821601 6.907993 1.888766 2.231828 -2.5922127 8.654014 0.024764821 -1.2309663 -7.5525155 1.8469853 -2.3320124 2.506252 4.899105	3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid is a dioxo monocarboxylic acid that consists of hydrindane bearing oxo and hydroxy substituents at positions 1 and 5 respectively as well as a 2-carboxyethyl substituent at position 4 (the 3aS,4S,5R,7aS diastereomer). It has a role as a bacterial metabolite. It is a carbobicyclic compound, a 5-hydroxy monocarboxylic acid, an alicyclic ketone, an oxo monocarboxylic acid and a secondary alcohol. It is a conjugate acid of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate. It derives from a hydride of a hydrindane.
6538274	7.388332 22.460144 5.1472597 -9.927684 7.8844047 -25.895153 -4.4840026 17.950293 1.9597032 15.642662 18.085396 -17.825796 0.654227 7.4768105 5.207108 -10.396526 7.850937 3.4857347 -37.94563 13.381309 -21.028112 -18.606655 -18.292784 -23.382563 -17.600441 11.6341505 4.4603887 23.12114 -10.50918 -16.763462 0.51026034 -2.7078552 3.1746476 18.946003 23.972742 11.189538 1.2500044 26.569118 -0.9233953 6.960191 -12.600847 -5.138983 -5.529134 -9.098044 -24.92313 0.589858 5.8212833 2.1865354 -2.807661 13.219422 23.754997 2.1526482 16.016958 14.586267 20.120743 -10.024512 2.799854 -1.433249 -7.269479 -15.390954 3.6554387 -18.520575 11.200619 24.471956 -1.0084286 -0.7058949 4.935584 0.7068025 7.849532 1.3051444 1.0332038 5.911929 -23.227812 12.447738 -1.4694946 3.8232582 -17.996845 13.455606 7.0014753 6.6562233 -11.975947 -9.547156 0.13628776 14.061307 2.7158124 -2.510481 13.631863 7.4654307 23.26797 -14.963697 -2.6412292 2.3351886 12.285848 2.3135824 -5.8192315 -1.8420761 14.878829 -2.4393897 9.592835 7.6605864 13.013974 11.6666975 -14.910868 -1.9253707 -6.3996315 1.7350909 2.7735696 0.95158 10.475981 26.902475 -20.357836 -0.29038358 -17.481789 -4.322158 13.390124 -2.983614 -4.809392 4.8600316 16.86448 19.58842 24.702143 1.0740476 -27.041395 -0.29768586 14.215618 -31.431551 32.126972 21.538588 -4.171991 25.299002 20.0924 -4.291214 -19.669197 21.150488 30.922304 -2.0804002 10.718763 2.011375 34.474636 16.763315 -5.5473356 -4.292349 5.4607573 19.25315 33.05536 -32.093777 -10.39326 32.390522 -29.699764 4.4847016 17.14979 -0.34443915 -28.235218 6.303145 -10.934939 8.015976 22.221817 26.83767 33.126507 -12.822413 -20.54323 3.2640052 -25.327492 -13.837002 13.774343 -9.735919 32.220367 18.106594 -18.021322 2.4215226 9.143266 16.69296 11.299173 -5.349227 0.04234034 -6.193552 32.27755 11.484953 -9.706007 -10.787617 2.096224 -1.4209733 -9.025152 -1.1538426 20.362755 4.855821 -3.244543 -4.7373767 5.956937 3.8000927 16.169792 19.42017 1.7042288 -5.7616425 -4.5121746 9.464458 3.8134253 0.7862575 1.186034 -0.5150218 -11.270437 -10.39817 14.39016 16.954319 4.0647283 -1.8519582 2.6733541 -4.2888865 12.094102 12.552204 1.2747113 5.1314864 4.340339 -3.3131347 2.26884 10.275268 -9.195564 6.558212 18.007923 -4.2203045 -6.1333127 -3.9429996 -11.493453 11.268574 -27.782246 -7.948422 -9.661718 1.38876 -2.2246041 2.6501963 0.30558586 13.122209 -9.828925 -8.017632 -0.4709394 2.3574095 24.705812 -4.1637974 -6.539413 -5.5919747 4.404199 -1.8470292 0.5821357 -6.457209 13.009568 0.76791596 2.591062 -10.426589 -6.467135 5.1676364 18.266521 6.8775034 4.359089 2.404016 -0.8907259 5.690346 9.01189 -24.839722 -10.564373 -6.099235 -2.0183613 -12.82215 -6.017832 -5.1437206 9.563976 -3.656974 9.964751 -1.7561659 13.838117 -8.36247 -3.9386535 3.1810107 13.169571 -0.9809805 20.805132 13.887578 -6.000988 -14.783004 5.1884074 -1.2758965 -2.3870041 -5.6417894 -10.102873 -0.7372801 17.506226 -6.3093834 0.91885984 -7.870556 13.534277 -0.4397719 18.488638 -2.8054073 18.084227 -5.5270104 5.2818117 -20.252237 1.7670377 8.48549 8.578917 9.98794	Trans-9-octadecenoyl-CoA is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-9-octadecenoic acid. It is a conjugate acid of a trans-9-octadecenoyl-CoA(4-).
53493584	6.906219 4.3766584 -0.37742555 -2.954235 -7.5101213 -4.798932 -4.7056103 -3.32469 5.7668514 10.507414 11.730496 -10.265664 -4.5572867 16.470478 5.773715 0.7489174 19.101732 -4.105735 -11.677051 7.974086 -3.9001632 -17.330603 -10.253709 1.9431791 -11.601825 4.290349 -1.1960038 19.068844 -0.26784113 -10.595114 4.2240157 2.1606944 -3.2564912 8.489456 15.165538 -0.10712507 -2.6280699 7.671779 -6.532442 0.10383255 -9.13913 8.153108 20.03167 -6.3178396 -2.1014953 -2.4375384 0.7247627 -1.4676645 -3.7857025 5.6334786 8.99304 -10.058237 5.5165205 0.72769463 3.2742188 14.220338 -0.7929126 12.285994 -2.262948 -0.79941416 11.28632 -11.4007225 -5.02638 19.964071 -6.908219 -5.8941946 3.6378274 6.341956 2.3844297 -5.403757 -9.023941 -0.44384995 -12.358417 -2.7847173 6.978107 -6.1890893 -0.26413935 14.879021 4.851377 8.295677 -4.9927936 -2.4606657 -1.7507904 10.731885 4.3147388 -7.3700123 3.211093 -7.1136713 14.245472 -2.760794 6.4306254 -1.3401549 -5.2560635 4.151184 -0.40018547 8.086017 0.16918197 5.9127283 -9.060096 -5.5998664 2.8867395 -14.874148 -7.1859694 2.673678 6.476327 8.870656 -8.730067 -14.545709 -5.592117 12.492569 -10.3642845 8.541172 3.08247 -1.9974678 11.048064 -7.227532 1.0189247 -2.4536033 7.983371 11.025401 4.8000126 6.377341 -5.1360693 -3.5128362 13.713205 -15.905964 12.811385 2.9301412 -5.152045 10.641251 0.56639016 3.371419 -14.386998 4.0398564 12.846514 7.968996 4.4343233 4.1629763 15.637665 10.81468 -9.54198 0.40667775 1.1569785 4.496078 3.2755165 -11.786651 -10.489998 6.5196733 -4.2869244 -0.68288565 -7.9500375 -2.8501158 -9.616771 4.3315763 8.400266 -0.20842555 6.5487 6.6693244 11.757039 -5.8041067 -6.5801215 2.7111943 -7.0759807 -3.1038058 -15.641853 1.080098 15.063882 4.285741 -10.679653 -4.944487 5.688574 9.644592 0.8502222 2.246163 -4.0529084 -4.2620025 -0.09194565 10.499733 -3.39602 2.5585895 -7.3390145 5.7494693 -11.01987 -1.0446732 7.8539286 -0.14384495 -10.411233 3.8947754 3.6001272 1.7060215 11.112681 5.6924953 6.002757 -9.30822 7.686169 0.22668882 10.817502 -3.3477035 3.6742377 3.95437 2.4798748 5.4216404 6.537469 12.937617 4.813439 5.477564 10.169854 -0.7854076 5.0834517 8.387522 0.6480398 -1.3670353 -10.201246 -9.82864 3.9881444 1.4856344 -0.35450852 -2.7537107 3.7763374 4.183578 7.3630457 -6.897537 -8.291366 0.06921512 -0.52161384 -13.397817 -4.0127034 4.94347 2.903414 9.744573 -0.17280897 3.8498585 4.288495 -6.7601867 2.8887491 4.964645 4.6938725 -0.896369 -6.3700213 -15.352412 -6.904847 1.8357233 -7.905878 3.6462817 -8.9279175 -4.398443 -1.4322557 8.926061 -6.0546117 -8.845753 0.99602085 2.0203488 -3.87837 1.0373147 1.8380234 12.651355 5.6637425 -6.029952 4.496952 0.08579346 -12.8218565 2.3588922 -8.278686 -0.095490694 -4.231907 -7.8359623 4.008554 -0.6897891 6.597851 -5.583446 1.6303202 -1.2071817 -4.245727 14.655068 9.561645 -0.96885186 -3.972415 3.560096 -3.357597 -7.0724897 -14.419281 -3.6764572 -0.8111637 1.3547192 -0.88121325 -7.2991376 -14.608887 0.9208406 12.2325115 5.3183007 8.278687 -3.919337 19.016937 5.310478 -7.117579 -18.189512 0.5131595 -5.392959 4.093807 10.090131	Fatsicarpain F is a pentacyclic triterpenoid that is olean-12-ene substituted by an alpha-hydroxy group at position 3, an alpha-methoxy group at position 11 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a metabolite, an anti-HBV agent, an antibacterial agent and a plant metabolite. It is a hydroxy monocarboxylic acid, an ether and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
25242251	6.963214 10.983639 0.55102706 -7.5381546 -3.718338 -8.7254715 -6.9054785 4.3780766 -10.394087 7.4052916 12.094965 -7.7767315 5.714104 3.930896 2.76873 -6.0655355 7.196003 3.603777 -15.811837 6.5797076 -3.684878 -7.5997105 -2.3688257 -9.407507 -7.9573946 3.6989427 9.001761 12.655745 -6.3705883 -8.334929 -1.6300925 -3.569416 -4.517802 6.165816 14.301698 8.798866 1.7336483 4.5011134 0.7061291 4.70363 1.4643774 -2.9889681 0.039761953 0.39917183 -7.131591 5.070857 -1.289413 0.7423357 -3.6919298 1.0804687 7.6113 6.1978145 2.8968105 5.313768 -0.38989544 -2.7793632 -3.2478857 1.9522488 3.024529 -5.546906 1.7051694 -7.0462623 -0.035545997 8.3378315 0.5232785 1.4609281 4.3820596 0.55233616 5.1219025 -8.557526 8.031541 0.7346736 -7.6082964 0.36679935 -2.696395 1.6513596 -8.159634 7.1920347 3.56517 6.409849 -5.055124 0.19410521 1.6521689 10.59696 2.2021332 -3.8501594 -5.265327 -1.8221333 10.058247 -3.6374729 3.6939049 2.2711153 6.123848 0.06472298 -1.4317975 3.4403405 -1.8926044 -0.92832 -3.7436836 1.5421048 4.955799 -1.1664778 -6.6517835 -4.3411465 -3.7222774 5.530825 -4.914017 2.3612607 2.8390365 4.9248905 -5.1638956 -2.451844 -11.900198 -5.9146852 -0.63557297 -0.57746744 -7.5939846 9.341475 4.4031563 10.453791 10.564084 -1.124244 3.9711816 2.1480877 7.432833 -14.577632 9.64191 10.971325 -5.359411 6.137588 8.912661 -2.8875406 -5.9116254 3.3134012 7.709736 -7.072081 0.80805004 -0.16546227 13.49111 3.5302386 -0.732083 1.1284 3.1254249 6.0780144 8.28581 -15.414245 -4.695807 6.401307 -4.5727425 -2.1454644 -3.0283022 -2.931698 -9.60874 4.054029 2.5810041 -3.351438 -1.2329401 8.821819 12.468163 -2.1153834 -10.615045 8.383829 2.326415 -5.0497613 7.8271785 -0.23200928 5.406049 9.764178 -3.181234 3.4711282 -2.7305233 12.015665 -0.916453 3.4786448 -4.314426 4.082469 12.721695 4.8841043 -4.72129 -5.5600805 4.5626836 0.1766702 -11.429107 -0.8550618 5.355635 3.8720732 -7.308021 -1.8873773 1.6669046 5.7163835 5.123078 10.719542 3.1922126 -5.106998 5.715366 6.7747684 9.690794 1.4481347 6.204716 1.704956 2.582361 2.4446876 0.21613722 -0.8859481 2.0414248 -3.9245257 2.4022143 -6.5803075 6.8304086 -2.5919132 0.8008089 3.8522155 7.7109194 -6.3381195 5.881378 -3.7930331 0.2090793 -7.324692 5.4362087 -2.9962468 -1.6476022 9.275132 -5.0430684 4.1140833 -12.227004 4.9413996 -7.643413 2.4659917 -2.6293037 6.5357027 4.2826457 3.1976306 1.3948057 -3.9692974 3.6456654 -4.568284 3.0562537 -5.6447296 -7.241674 -11.150012 -4.8065925 -1.5138243 1.0373255 -5.6504717 1.5357974 5.5663633 -5.380225 -0.20521139 -5.074362 7.0093107 7.7757587 3.471146 0.54077595 2.445589 0.97639203 -6.6728888 9.834522 0.3731309 -7.664656 -5.0675707 5.2729335 -6.809951 -3.8938982 -4.043572 0.5446862 5.6588416 11.806976 -1.5864192 7.143393 -2.833994 -3.1622157 -2.2988377 0.4425542 1.9361851 0.73748076 9.764607 -0.7759373 3.7391 4.82961 -3.8386786 -9.500317 8.216991 -3.3257482 4.241879 6.4840493 4.697946 0.5889652 -0.5687064 7.730671 6.500774 6.031712 1.8669195 3.340721 -2.042415 -0.70625323 -1.9751875 -0.27224746 2.8509238 4.599692 3.033548	18-oxoresolvin E1 is a nonclassic icosanoid that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid carrying two hydroxy groups at positions 5 and 12 as well as an oxo group at position 18. It has a role as a human xenobiotic metabolite. It is a nonclassic icosanoid, a long-chain fatty acid, an oxo fatty acid, an enone and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 18-oxoresolvin E1(1-).
56927812	-2.8468711 8.717249 -4.8435483 -5.015333 2.7809978 -12.606784 -13.547543 7.178031 -4.8695483 7.22696 12.373851 -11.3982525 -0.37271422 14.435294 8.675614 -8.214667 -1.5886096 1.7543272 -15.829317 6.1702294 -11.733369 -1.2323864 -0.27770752 -8.373656 -0.9260991 -3.135378 -2.9751139 7.638592 -7.9294333 -5.61768 -4.03955 0.89056337 3.1447978 8.109265 -0.6365245 8.126189 2.2643085 3.5931966 0.80490774 -2.2487228 -1.8538146 2.656426 3.7541804 -0.44641837 -6.2639184 -2.7465336 16.86446 -8.531637 -5.4581223 5.2201414 10.519628 3.077202 8.363535 8.243759 -3.9637325 2.5108757 -6.901252 -6.076826 -9.963361 -1.3937193 2.1022835 -0.99228 -2.678096 -1.6333606 -6.2384624 1.9773778 -0.4474537 2.6555505 -2.9090204 6.6751337 2.6452503 -1.1542165 -3.7283285 -0.6912139 -5.7913103 -1.6279386 -9.237704 11.106346 13.543747 12.609408 5.8409233 -7.3441324 2.9366078 0.87306684 -5.459905 0.33844155 -1.6359043 1.382759 10.656118 -3.6865177 -4.44965 -13.771068 -4.1893315 0.09436138 0.6107076 3.6219027 6.1748548 -3.4307861 -8.79546 4.6274576 -9.378476 -5.4103622 -10.381502 -2.0473473 6.47359 -0.15679723 -1.7028867 -5.7126455 3.2952516 3.699523 -13.397301 -3.4769645 -4.62651 -9.863432 11.460741 -2.8744261 6.99404 2.3920074 0.71097684 14.269619 7.510848 -4.8243623 -11.996911 -6.976398 14.4841175 -5.3280015 12.003996 4.6990213 1.4628203 3.0102968 7.579041 -0.48968303 -9.103449 2.1781945 9.910645 3.4961123 1.7186372 -11.298747 2.1235387 8.540853 -5.423105 -1.3404999 -1.0795399 5.6993756 16.271408 -5.1183505 -6.482382 5.123656 -9.157603 -0.026368216 17.392033 -10.983684 -13.791179 -1.1485838 -4.1395717 -2.278573 4.2060704 -1.1032233 -0.06987961 -9.892317 2.606716 -1.1494391 -10.861666 1.3038769 8.512622 -7.3628693 14.515968 3.0542815 -3.3168387 -4.4165034 3.6342666 -5.2311397 12.154517 -2.834392 5.7405844 -3.1427794 8.664487 1.292221 -4.1733894 1.4744232 9.6861725 3.375653 -5.6843305 -3.2728744 5.175771 2.6491091 -8.703134 7.85346 -1.3923459 -1.830644 15.734174 -0.11234066 0.2892484 -2.200207 -8.722248 -6.7070494 4.294247 -1.2705832 -2.197324 -3.9651859 1.9837395 -20.399809 5.148761 8.203447 1.6927116 8.262829 0.082352296 -2.1330483 15.44511 8.397782 -5.338208 14.609063 4.7206216 10.97962 9.587641 5.236075 -0.66394514 4.5677285 -6.2425494 -4.4929023 0.8547356 -21.230345 -12.306737 -3.7945204 -9.490946 -2.7236478 15.290747 -6.7366734 8.038434 -5.3831396 -0.19895154 17.605917 4.1752768 -3.1727326 -2.8276584 1.9685156 -1.2485268 0.86116695 3.3616974 -1.003364 1.7056096 -12.159279 -9.2124 0.5713774 -2.764079 -2.2453926 13.639738 -0.8731844 -6.7082486 1.1998751 1.3844634 9.199073 10.084174 -2.04357 -10.451412 -0.019100606 5.9607987 -6.4546413 1.9787872 -11.661757 0.3402867 -5.0597467 -7.052091 11.399859 -10.294033 -3.478663 -5.599861 4.683894 0.34407666 11.4630375 4.8983436 -0.99792165 4.349966 18.21995 20.72106 -7.932619 8.928306 4.6349764 2.27915 -2.8307018 -9.37373 -12.730166 -5.485101 13.454008 10.085045 -7.2705054 10.184644 -3.156621 9.015491 -2.058572 8.843638 0.76534265 10.17897 -5.4762907 2.745939 -4.838864 0.8031268 5.8007226 4.353758 4.5807514	Ferrozine monosodium salt is an organic sodium salt that is the monosodium salt of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It has a role as an iron chelator. It contains a ferrozine(2-).
1795	0.045330502 5.827053 -6.1460304 -3.1212568 0.66018945 -4.281061 -7.587784 1.8215339 -3.9991207 4.833005 5.4992976 -10.528972 1.0462948 1.491235 0.022635778 -4.1102176 0.9402694 -2.6251495 -13.197349 2.9352565 -3.516692 -2.0953412 -2.190576 -4.321741 -3.098349 0.43104458 -2.710015 5.621977 -0.81482184 -7.655195 1.0631229 0.14259444 0.14364019 8.589672 5.966073 1.9560182 -3.4354532 3.2974012 4.5825305 -0.7129615 -2.65285 0.92284274 -4.2505083 -4.0572395 -5.8270125 -1.7105403 1.8713026 -3.2077248 -0.7009451 3.8834305 3.8207843 -0.91273016 2.6302395 4.110107 2.2241204 0.81456405 -0.4681348 -4.142346 -4.7971797 -4.307416 -0.09324421 -2.777872 3.7415144 5.580667 -3.986615 2.6168091 3.3164814 3.9009368 -3.3664978 4.2527914 1.7567127 2.133697 -9.3678055 -1.9957241 -3.4155295 0.15374377 -2.0432162 3.2528653 5.742129 8.258853 -2.0220172 -2.9048498 -3.3992686 6.0220556 0.45635808 -1.2848787 0.87413657 2.3406758 6.157194 -2.6052704 -3.6560571 -1.3137895 -2.1030357 0.73442894 -1.7491522 2.066743 -0.22832471 -2.0406883 0.17999676 1.6333191 3.1036851 -2.5851789 -4.6530647 -0.022638835 1.3282346 -0.92584145 3.843706 0.22864288 -2.2809343 3.4880881 -4.060488 -1.0623074 -6.456172 -3.0676587 6.0306115 -1.9613767 4.2304344 4.3797393 1.4221425 5.572311 3.7235587 -3.672725 -4.6773205 0.51332986 2.4508185 -3.7590668 10.63849 5.6475115 0.18077233 3.5989544 7.911659 -2.2959259 -7.759217 6.97756 5.987728 -0.33786422 -0.5400104 0.5017412 7.743451 2.7978048 -1.289578 -3.1860116 -2.1494327 1.4902192 4.4533243 -5.406917 -4.4381237 6.8491836 -8.177606 -0.04258807 3.6989758 -0.94173884 -7.241915 1.2298542 -0.68482274 -1.7475083 5.901681 2.6483548 2.2842922 -5.1917124 -2.4621873 -2.3200507 -4.8704734 -3.322882 3.4861708 -5.523333 11.39105 5.7951283 -1.9464597 -0.80828416 -1.7656906 0.7062126 5.635676 0.49428836 2.143752 -3.5484502 3.8807771 1.1318815 -3.0319507 -4.32727 1.9564914 -1.225755 -1.5526495 -2.907854 5.630969 0.94185627 -4.4053063 3.112942 1.9431285 1.0526301 9.366378 2.9996524 -1.1479617 -0.69448215 -3.2465475 -1.2280433 1.0840533 -1.8151901 1.8771503 -1.2857239 0.90136623 -5.555423 1.0793138 3.9454467 0.0013492927 0.25847638 1.868224 -0.2271918 5.3682413 2.2481608 -3.2697313 6.508703 5.1040745 2.9013417 4.3057036 4.607204 -0.17341956 3.7381854 -0.5107188 0.9523723 0.5840029 -10.485554 -3.951371 1.6248852 -8.183811 1.5927093 1.9485408 -8.743345 -0.91218406 -0.7531619 0.6467876 5.0888534 -2.9107013 -2.7378285 1.3725013 5.618202 3.663453 -1.8214691 2.1927927 0.25783265 1.4137771 -1.9380175 -0.70862675 2.2508445 -2.9434073 -2.9546995 4.1690135 0.3032678 -0.60753 0.6344353 3.9535465 -0.61688995 2.2100658 3.6905918 -0.40500838 3.5696943 2.581548 -4.297743 1.5807804 -4.3261857 1.0563147 -2.2134712 -4.017321 2.4675221 0.65164745 2.3332796 -0.1745396 4.076314 1.9385221 3.0958507 -2.5495763 -0.5492892 4.0030975 3.095946 6.636864 -4.8255453 3.3234658 1.9227294 0.09980567 -1.0804921 -3.2405596 -4.62737 0.3085361 2.2481468 2.5007424 -0.8622793 3.1264515 -1.6203022 -1.3271922 -4.333406 3.2950978 -0.7662324 2.5060086 -4.781153 1.7778949 -6.31447 2.2665286 5.306847 -0.9206731 1.7482961	Ethylisopropylamiloride is a member of the class of pyrazines that is amiloride in which the amino substitutent of the pyrazine ring that is adjacent to the chloro substituent has been substituted by an ethyl group and by an isopropyl group. It has a role as an anti-arrhythmia drug, a neuroprotective agent and a sodium channel blocker. It is a member of guanidines, an aromatic amine, an organochlorine compound, a tertiary amino compound, a member of pyrazines and a monocarboxylic acid amide. It derives from an amiloride.
9543244	-1.7866521 4.174749 -2.9177938 -0.7086108 -0.13677053 -3.068504 -4.9561687 -1.9086959 1.3559252 -2.5972996 2.7699683 -1.8828944 -0.9681642 3.1908388 0.99882 2.0878837 1.9676653 -0.90444493 -10.099583 3.7357776 -3.4364367 -5.223214 1.0936452 -1.7603099 -2.5388157 0.84726894 -1.102023 4.2680197 2.2794018 -2.6595075 -2.029212 -2.5700107 5.6376143 5.598373 3.0831585 4.427034 0.9378512 0.23794587 2.1026351 -1.0161321 -3.6218443 -2.928241 1.9752043 -4.0309386 -1.8523713 -1.9395951 3.3142123 -4.259789 -1.7361253 3.2691784 2.4586287 0.48804283 5.8025937 1.5226433 4.049778 4.724183 -4.99798 0.13550942 -3.5500815 -0.62087244 1.4472941 -0.1345686 0.12362681 3.4842525 -1.9666637 1.8600217 2.7676156 5.612446 -2.2948766 -0.29096824 1.2767674 5.172763 -1.0263557 -2.1095076 -0.25551397 -0.8987799 -0.16543223 4.714045 5.001896 4.257004 0.44801632 -2.5850797 0.31686488 -0.45815548 0.10797462 -1.5552403 0.7067658 0.62954307 5.815247 -0.7630709 0.8657986 -2.649976 1.0320177 1.5073333 -1.052773 2.8618867 -0.8652524 2.9783702 -4.3013506 -0.41126615 4.723007 -1.3967187 -5.6565504 -1.5861776 3.6445274 -0.033311002 0.40046012 2.087885 -0.16913079 1.5890375 -1.6588495 -2.508176 -0.14610408 -3.3501694 2.0024784 -1.3042383 0.06798299 1.3993402 0.23199694 1.9109995 1.82648 -4.572454 -3.8801565 -2.0123577 1.0153351 -2.281314 3.2568862 1.4805763 -1.720676 1.0835449 1.5491446 -1.4176316 -5.7867184 4.8037643 6.9038873 3.310452 2.1092312 -1.4178917 4.08921 3.0128343 1.2360182 1.0787767 -0.27890858 -0.82866913 3.9496617 -5.467059 -4.3828416 4.3088064 -3.2290664 -2.1185195 2.9289336 -0.8838325 -4.4971786 1.0115709 1.546191 0.21628404 6.8593535 -0.6758169 -2.5406566 -2.2227821 -0.6024637 0.4924935 -2.991908 0.17345414 0.19272788 -3.4816842 10.514685 2.7418363 -4.195058 -0.9370511 -2.0145981 1.9230282 4.1548853 -2.7692733 1.651448 -3.6275797 1.8187804 -2.6978645 -0.7896783 1.0100074 -0.26558137 0.94070894 -4.0282974 -2.5522244 1.2065887 -0.014264703 -4.479525 1.7648128 -0.08329387 -1.6761177 5.0265822 2.7536454 1.0999304 -0.40653586 -0.78130853 -0.035125263 3.4277592 -4.6022925 -0.6442987 -1.0809817 2.5496244 -4.911725 2.9281416 1.5756599 1.0091474 1.0569679 -1.6161418 -2.0169163 2.154782 -0.48723975 -2.59099 4.7168818 2.7771444 -0.8840066 3.0014365 0.24082421 -2.4862962 -0.3412096 -0.94127095 1.1125594 3.2081432 -6.3530607 -1.2127075 1.3580265 0.1784527 -1.5947666 0.27299726 -6.748254 3.5523148 -2.1111138 4.289302 3.0100527 4.225608 1.3153 -0.4506318 -0.35854036 2.2590208 0.7678278 -2.9909067 2.580725 -2.2996004 -4.584574 -1.206172 3.8825076 -1.6027329 -0.9046662 3.2712882 -0.05521191 -3.620882 -2.7569513 0.7372378 1.2705024 0.43820566 0.22465523 -1.0598342 -1.1467633 2.4730606 0.3153414 0.60200286 -0.93230385 -1.0410163 0.30669427 -1.3051487 2.0663426 -2.8248193 -2.3789659 1.0601026 0.76051474 1.1281232 1.2831374 1.9818325 -2.48497 -0.20765892 4.5075693 5.091455 -1.772279 0.9141134 3.996758 -0.4709772 -0.0041961223 -5.060484 -3.1594505 -0.7450196 3.4838881 1.1539673 0.24528694 -0.76362205 -1.5773017 1.5497365 -0.4052955 -0.313766 1.500973 1.616921 -3.4162343 4.0718026 -0.5308904 2.7400336 3.307886 -0.3660051 0.1295853	(1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol is a cyclohexadienediol in which the two hydroxy groups are ortho and cis to one another, with chlorine atoms on each of the other four ring carbons. It is a cyclohexadienediol and an organochlorine compound. It derives from a 1,2,3,4-tetrachlorobenzene.
880	-0.11050063 0.9470148 -0.63679045 -0.785292 -1.889231 -1.7199569 -0.59057146 0.6712225 -1.1434513 1.6993632 2.0091271 -0.7565516 0.92102647 0.23430586 0.100377664 -1.278255 1.4655546 -0.16495876 -2.4192138 0.256024 0.05592408 -1.6862714 -0.7664516 -0.8845264 -1.4612479 -0.7007448 1.3091441 2.4773283 -0.53351575 -1.4821689 -0.6257233 -0.7091123 -0.057707913 1.133211 1.9592255 2.1299636 0.5374598 0.6472987 0.8526348 1.2652743 0.6178538 0.5533485 0.19319418 -0.59397346 -0.82967186 0.9920542 0.4526999 -0.3256749 -0.57722914 0.4601021 1.920977 -0.31695405 0.69865406 0.9072858 0.72593796 0.53063107 -0.92859924 -0.54226524 0.016647898 -0.40046412 0.5469746 0.15375893 0.118777454 1.2619908 -2.1403146 1.6840293 1.2104297 0.4916864 1.267252 -0.94468236 1.4894083 1.1661437 -1.8284796 0.16643818 -0.5494016 -0.4103887 -1.9750812 0.40026194 0.9078888 1.209219 -1.5466937 -1.1800565 -0.22413176 1.3640096 0.81868786 -1.0589944 -0.8451576 -0.71537614 0.69500387 -0.16948944 -0.5547042 0.7052072 0.56787276 1.4825095 -0.84665835 0.2174486 1.0892427 -0.7502462 -0.4938946 -1.0662174 0.9847083 -1.0338349 -1.0171387 -1.1092802 -1.0539497 0.13310611 -1.089597 -0.7255838 0.6269723 0.44711828 -1.120073 -0.2667235 -1.9857417 -0.51175296 -0.16750595 -0.40397283 -0.04629145 1.6796429 0.29715472 1.4823368 0.47931683 0.07625988 1.0931411 -0.5579437 0.36952463 -2.1526375 2.368839 1.3194704 -0.52822 0.56460536 1.1316061 0.32599604 -2.206292 1.1748803 0.8718715 -0.13352285 0.17192382 -0.21297067 2.953756 1.6692398 0.10880278 -0.33681843 -0.7201295 1.567345 1.3582193 -2.9237645 -0.79685426 1.1225414 -0.6847516 -0.6341808 -0.4786414 -0.16043082 -2.0119061 0.28227165 1.4042618 -0.6826572 0.6698438 0.48831555 1.7279953 -0.8584328 -2.3850346 1.6327267 0.44351727 -1.1232101 0.34322685 -0.43015134 0.70754147 1.7746905 -2.0617383 -0.38329756 0.21411352 2.1498682 0.30578312 0.6093844 -0.5401183 -0.35687023 1.8486874 1.5635042 -0.35876143 -1.1546791 0.5011869 -0.37292513 -2.02397 0.46432588 0.003495641 -0.095396094 -2.04681 0.24137864 -0.12512521 -0.29796332 1.4037482 1.5061048 1.6680508 -0.6831428 0.30788168 0.5144997 1.9449495 0.03212236 0.53755164 0.6786794 -1.1373146 -0.091051646 0.12497187 1.2572644 -0.34752625 0.23380494 0.96221685 0.35518456 1.5031555 0.74761784 -0.13690218 0.5069879 0.7453575 -1.1120057 1.1622319 -0.7896242 0.1965918 -0.87171316 0.62027085 0.27285826 -0.24039915 2.2526577 -1.5428162 0.6663111 -0.69628537 1.276967 -0.16621737 0.69809425 -1.0709479 0.93610513 0.11390513 0.61993045 -0.7099843 -0.77452636 0.77929795 0.25072587 -0.44205967 -1.467439 -1.1840113 -1.3810527 -0.3804843 0.87534755 0.1282098 -0.58623385 -0.40643343 -0.3058823 -0.54155314 0.9804136 -1.1381371 0.68896985 0.6461036 0.11442276 0.2779963 0.49508706 0.042777207 -0.6953587 0.8726458 -0.08219613 0.47644606 -0.23118672 -0.06750867 -1.5460587 -0.7057684 -1.00773 -0.99899 1.0899892 1.1651628 0.72568035 1.0038673 -0.48215765 -0.65872645 -0.42249185 0.6656604 1.2431589 -0.47601813 0.14671394 -0.020293977 0.9432677 0.5697135 -0.009633303 -2.8163354 1.4314835 -0.5305638 0.10891804 0.3900078 -0.3172152 0.10730529 0.35232928 0.9123305 1.1464657 1.5566347 -0.15110539 0.7585432 -0.058489308 -0.6347904 -0.83173424 -0.009421069 0.09456496 0.9659943 0.43833292	Methylglyoxal is a 2-oxo aldehyde derived from propanal. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 2-oxo aldehyde and a member of propanals.
25202905	-1.6740041 2.9258869 -1.153795 -2.3379047 -0.18141286 -6.4903545 -5.4137893 -0.23319429 -1.6339357 1.964878 7.8802304 -7.973365 1.8576024 10.769661 6.876995 2.623398 5.9706798 1.7963406 -7.416217 5.8476667 -3.926004 -3.1667664 -0.33643773 -7.7596707 1.277136 1.6725531 -1.0104374 10.293175 -2.2330487 -0.21531045 1.2854811 -1.7156472 4.7933474 4.282225 0.86552906 1.7693014 0.46862552 1.9310515 0.24470222 -1.6417565 -3.8207057 0.72758484 1.1664364 -5.855437 4.125535 -4.8240814 7.3424573 -5.3418565 1.8875322 6.2676687 4.7462115 -2.2781816 2.6889746 3.2215028 -1.0306007 3.2527378 -5.7068763 -1.1118276 -3.2359886 -0.57661855 -4.543135 -1.8157709 -4.3731523 4.1640186 1.6193838 -3.9907546 -0.046533413 1.2370425 -0.63218445 3.4657683 2.5018432 1.221612 -0.80279255 0.04461078 -1.2616332 -5.3608313 -6.7846212 9.5249815 8.327998 6.079689 1.7337931 -4.2084284 -0.77194387 0.93275446 1.5603234 -2.9708056 -0.8618486 -3.9510891 11.826741 -4.284732 -0.5563475 -5.139892 -1.2431625 0.25186005 1.4831944 2.4207206 0.34862986 0.47126055 -4.507009 -1.0116938 2.8496525 -9.050165 -8.596186 -2.40144 6.087626 1.9254735 -1.9163257 -6.15882 1.1161563 2.2775612 -3.7100232 -2.2337139 -2.400755 -0.6112387 8.059911 -6.0688624 2.2043808 -1.3177172 2.3309226 5.5179963 3.6413078 0.9129295 -5.1136665 -1.7524712 9.287064 -8.682323 6.2237935 4.8828616 -4.0699415 2.508196 2.0221696 0.9858847 -8.908223 0.12509072 9.649158 6.797589 -0.20727392 -2.0310464 5.1449 6.081193 -5.4861207 -1.6563009 -0.30478695 4.1648746 6.8631372 -7.2012305 -2.1086853 0.6587288 -5.7488155 3.6644235 5.691689 -2.3838859 -12.357979 1.098471 -3.2722135 3.0138204 7.232018 0.67903364 0.13050386 -6.6228585 -4.6550465 0.2269897 -3.4405923 -2.62633 5.5704865 -3.6686687 9.824216 4.1603117 -2.1926305 -4.226742 -1.5562717 0.47177765 6.029086 -1.7562762 1.6030928 -2.276843 1.3377295 3.515548 -5.380504 3.7594483 4.3404317 -1.138111 -7.7717037 -3.488618 5.411134 -4.170312 -4.391283 2.8983588 -1.2278149 2.9105244 4.634624 -1.0645401 2.1887994 -0.04363367 -6.7491403 0.98465985 4.1241627 -2.7192693 0.33447576 -0.8636605 3.6284974 -6.7237988 4.307087 2.9618807 -0.6251475 -0.9137337 -1.7117556 -0.31388032 1.8840461 3.6562414 -1.9321046 5.23041 0.8239187 -1.8500539 4.808462 0.7966183 -2.1876185 1.9603055 -1.0408798 -2.5524788 6.252159 -8.260001 -5.287873 -0.6035685 -6.533859 -3.0560567 6.8119445 -2.5251567 -0.7771018 -5.0601583 3.4567988 7.389498 2.1157913 -2.8697064 -2.5259104 2.0155675 -1.8773606 1.7807693 -0.31753358 -1.2270159 0.7631868 -6.2541075 -4.4178443 1.0755436 -0.12553546 -2.7459714 2.9857697 0.8892642 -1.9787188 1.657028 1.5678259 7.39954 3.4178965 1.287044 -3.6042027 -0.1624035 3.026837 -7.9166737 1.6408875 -4.4051843 -2.361829 -4.7132716 -5.3474455 2.2956474 -9.68024 -1.1629907 -1.3013337 1.370974 2.1192808 4.9157867 2.0866933 -3.4601986 -0.33061248 10.880988 8.751406 -5.316398 3.9270823 4.6394258 -0.3043081 -1.7406298 -10.307511 -7.382764 -7.430247 4.3960752 6.8251 -6.6573014 2.7795014 -0.47542048 7.2610044 0.5697003 0.5342091 -0.32656115 7.5989017 -0.6886251 1.7640916 -4.8638124 2.60475 -4.147236 2.8402727 4.4780064	6-O-methylnorlaudanosolinium is conjugate acid of 6-O-methylnorlaudanosoline arising from protonation of the isoquinoline nitrogen. It is a conjugate acid of a 6-O-methylnorlaudanosoline.
119058200	4.5067916 7.406627 1.1993606 -4.2806683 -0.6903515 -8.764374 -3.7308912 3.1933856 -6.02282 6.4835014 9.188412 -8.587269 2.2619557 3.4003687 2.2629342 -5.308109 4.054863 3.5246775 -13.782874 4.561808 -3.6193025 -5.347485 -3.3563223 -9.4312935 -5.7693877 6.620738 3.6142874 12.490582 -5.019309 -6.946191 -1.2917588 -4.22913 -2.3629274 6.378667 12.2916 6.016564 -2.0897522 8.657285 -0.13936959 4.5533795 -1.1036229 -4.9606233 0.13479647 -0.7033235 -8.456357 1.9376796 -1.0432204 1.8773195 -1.8564343 5.056581 6.440309 3.815031 5.514401 5.556164 3.7096283 -3.758813 -1.5679525 0.9210533 0.92392963 -4.076372 1.0623184 -9.064669 -0.5489254 10.363652 1.7510897 -1.0742979 2.4702053 1.2830136 5.1329546 -9.038915 4.490526 -0.14423056 -6.2751102 2.7843237 -0.3665626 0.71221477 -6.741839 8.615924 1.2911592 3.6351671 -4.761776 -1.7458172 0.98226875 9.284562 2.3295524 -1.6649579 -0.3988275 0.5829226 8.846411 -6.3239326 2.7072353 4.016533 6.43416 -1.5700916 -1.7214805 -0.21506813 0.3536687 -0.061229855 1.2117503 1.789968 4.0874567 0.87302905 -7.056289 -1.7499026 -4.5417023 6.426788 -1.6041731 0.39869267 3.627642 8.249811 -5.8130727 1.2554435 -9.266443 -4.539045 0.82879555 0.20530458 -5.364135 5.4364552 6.426921 9.8275175 12.389999 1.5982976 -0.78311694 0.19338498 7.501688 -18.109907 10.269902 10.839392 -5.1938543 8.164646 8.9660635 -5.095175 -5.3030457 4.623304 9.598656 -3.9215715 3.3664286 2.3328974 12.781351 4.6280575 -4.0893044 0.13536996 3.7674732 6.369331 10.838142 -12.691554 -5.021967 9.553295 -6.9433856 -0.08598556 0.6927713 -0.8738229 -9.7047615 2.157869 -1.6236031 2.2070646 2.7634547 9.822222 14.668065 -2.5633514 -12.3963175 5.0779386 -2.2584295 -5.801339 7.324853 -0.42897296 7.7583666 9.950703 -4.689636 4.6052885 0.95249164 9.168845 -0.4061481 2.4996767 -3.113352 2.2754304 13.713367 5.649821 -6.3326263 -5.7524033 1.1936034 2.1867042 -7.934923 -0.5117551 6.659187 3.48431 -4.2201595 -2.6877675 4.5890136 6.075754 4.13899 10.538926 1.0487784 -1.7454554 1.8586593 6.62515 5.7654133 3.7690883 6.280928 1.787022 -1.3900437 0.8935641 2.5980966 2.781113 4.4950576 -4.893834 0.5574052 -4.688178 2.1133282 -1.1848172 -1.6187121 1.3724377 4.122779 -9.518476 2.7977102 -1.6640553 -0.88510287 -5.845039 6.2039175 -4.347255 -2.8483162 6.800385 -4.6954823 5.473253 -14.011226 1.8008327 -8.915464 0.7308986 -3.6827545 6.128546 4.4511404 1.7530233 -0.5797555 -4.5315604 2.1675904 -0.853443 10.136034 -3.1785855 -8.762 -7.5734224 -2.5889714 -2.1579056 0.1871053 -2.9306135 1.4237413 4.030979 -1.018154 -2.3174121 -4.2130046 6.7597566 8.392632 2.7290597 -2.5051074 2.5284579 3.8970542 -2.2696068 8.634005 -3.773713 -9.433383 -4.59677 2.9959955 -6.922295 -1.9309597 -2.77685 3.032302 1.8366197 7.9375124 -3.3280635 8.298752 -2.9912999 -5.327087 -1.3520433 2.0891259 1.8503083 2.2795482 11.654813 -0.7520971 0.07700946 5.648203 -3.9589005 -6.462514 4.057755 -2.604388 0.9458796 7.7744937 3.344527 -0.7543971 -3.2091827 9.569634 5.259407 6.024647 0.9322899 7.2620416 -1.0709553 2.652238 -4.5483427 1.8252599 0.98699826 4.131394 4.055496	(5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid is a hydroperoxy fatty acid that is (14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 5S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoate.
3081545	0.41472393 11.199623 -0.8789127 2.6847727 2.0866706 -21.523996 -3.49629 -1.3441639 11.056799 5.832018 -1.8684686 -5.9554777 -13.3756695 8.333204 4.0319395 -0.13529736 6.6246543 -9.264232 -30.414116 14.935281 -7.239415 -18.600744 -15.141775 -3.764618 -13.2657385 6.5376935 -0.07346441 7.1445684 2.1883469 -6.3915925 4.523947 -1.3475299 4.9264445 14.211301 23.80934 -3.5703146 -9.705961 11.579523 0.11601605 -2.6880512 -15.438531 5.3622074 0.20047924 3.901651 -4.178558 -1.8830767 -1.670686 5.5787296 -2.6251156 24.335989 7.4895835 -6.9407587 11.127807 -0.050059892 16.651276 1.9365659 -5.2318487 12.115078 -6.973665 -4.449463 4.844569 -7.9241138 1.972383 12.146402 -8.065955 -1.5316978 4.3911953 8.327535 -2.9944797 -7.769767 0.662524 9.083233 -13.826401 3.2165897 1.7397368 -7.5806847 -18.338861 14.534756 1.4716675 5.832334 -14.28218 -8.166731 -5.0195036 7.3234715 5.567761 -6.221687 9.931758 -0.39394516 12.187819 -5.50577 -0.91700894 -0.7555759 -3.6865232 4.3099556 -5.342193 -5.148061 7.481296 0.25326276 0.68426985 -4.5442905 14.527202 -1.6934494 -16.121918 0.51099735 15.626423 4.6044497 -0.3575862 -0.630776 -0.51206094 5.749493 -8.217631 5.493995 5.786248 -0.91647327 21.63144 -13.581214 -2.389969 6.4154196 13.290945 9.195258 8.911503 2.3244393 -17.767326 -3.084629 8.19904 -22.893684 22.855104 6.966504 -17.23612 8.561402 2.3110461 4.077888 -14.685419 20.640099 27.45105 2.645304 7.687605 -3.6841495 13.30878 15.156216 -5.90119 -2.092768 4.4898214 4.199836 23.02562 -3.5792398 -11.5660095 22.914171 -16.50488 3.9691544 11.482147 6.067959 -6.8620443 2.856289 -1.2734727 7.5477653 23.913542 10.956168 18.001556 -6.2190504 -20.779604 -1.4242792 -12.047508 0.811768 4.6682134 -4.317095 33.372486 10.235999 -11.92743 -4.170038 7.484408 10.07893 9.940279 -4.486068 -2.3001382 1.8250272 12.39559 13.418248 -2.6979816 -2.4017286 -15.028758 3.6261654 -10.992214 -2.7847807 4.3424573 -3.6535592 6.107094 -14.761376 7.3823147 -1.6916041 6.8359375 5.3989635 1.4507518 7.2453256 -1.45108 10.119216 0.7652323 0.88812226 3.8409832 2.9418254 1.6770375 -4.57574 8.591794 14.243048 9.43063 -1.1765226 -3.1201007 1.1281773 -0.4798895 9.22109 2.4723852 -1.8127847 -10.027909 -4.628977 -5.701888 11.850306 0.9606602 -0.08171359 2.9115143 -7.7276535 -2.0665357 -7.0846925 1.199637 11.800111 -5.987977 -14.338586 -15.12904 -2.3557978 4.603712 7.3125095 -0.8714262 2.6243193 4.6136546 5.8108106 -2.3689322 4.928719 13.673692 -0.23316759 -12.365974 -6.7421007 -5.1419897 -5.5519023 -1.4485903 0.17194621 7.291435 1.1776482 1.0103273 -8.450059 -2.2797353 -4.1911407 4.0226827 3.1510239 -6.894108 9.6686735 8.679754 12.606923 0.90662766 -21.50496 -4.529009 5.2859845 -9.63734 -3.2715023 1.0128818 -3.6272497 3.4747448 -7.189372 10.14764 6.954735 12.747993 0.71516836 -0.2616591 0.8841734 0.634223 -2.670229 18.108122 12.261817 0.77446896 -8.914269 6.7137203 8.02963 2.763158 -9.162188 4.6884084 2.0308814 9.496183 -14.128513 -9.610727 -3.4188466 11.338888 2.4312038 4.406402 -11.261104 21.119886 -1.707941 3.8480482 -19.196623 0.053352848 -4.552804 5.117416 4.02188	Apramycin is an aminoglycoside that is 2-deoxystreptamine that is substituted on the oxygen at position 4 by an (8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl) group. It has a role as an antimicrobial agent and an antibacterial drug. It is a 2-deoxystreptamine derivative, an organic heterobicyclic compound and an aminoglycoside.
5859	-2.011551 4.557133 -1.9103333 -0.6361053 2.4459229 -5.2977076 -3.1734283 1.2746955 -1.9033027 2.9630888 9.107438 -7.058812 2.1556609 8.230989 4.9335203 -2.2424452 0.77803075 -1.3951273 -11.253271 7.8558006 -4.7876368 -1.6702644 -1.1603632 -4.6792073 -2.5200078 -1.0729125 -1.9414107 6.374426 -3.14676 -5.5646276 0.2646248 0.9965087 -1.2483842 6.8608522 2.9720242 3.1186552 -1.9099329 5.656102 0.9448669 -2.7029583 -0.6615659 4.274518 -0.5049616 -2.2317579 -2.2636166 -2.9446485 6.645191 -5.5148115 -1.2718279 2.7611225 6.8953466 -2.7161765 3.6213357 2.196444 1.2954566 -0.020656973 -2.6399746 -2.4098089 -5.1865587 -1.7051694 -2.0598435 -0.2815498 0.3133051 6.038094 -3.3377485 0.93267727 -0.5728953 -0.98090374 0.28559074 1.7573552 -1.0378342 -0.5934298 -3.5729945 3.683132 -2.012861 -0.3832409 -6.748662 4.495333 5.656381 6.587938 0.64621776 -2.40939 -0.46113926 1.1421852 -1.2168795 -1.4898136 0.6145992 0.5970905 7.188903 -2.1083968 -1.7805476 -2.2014937 -0.07634626 2.4085286 -0.3021947 0.69612837 5.1608257 -2.6677585 1.4187436 0.35774234 -2.3277643 -0.8283112 -3.8218043 1.1596313 0.24753666 2.2105865 1.2479533 -8.039984 -0.26276255 6.1079903 -8.4478 -2.80116 -5.17193 -3.265167 2.7575567 0.994495 1.8574657 2.8487477 -1.3790035 3.0073926 3.68628 -0.3657074 -4.6518 -3.0992255 6.9228606 -8.0142975 8.822933 2.2091622 -0.37889397 5.588211 5.6045456 -1.5019641 -6.056129 5.4759207 3.0399175 1.1787655 1.7980235 -2.3883073 2.1568017 3.7395334 -3.1173744 1.2579799 -1.6851945 -0.97861534 8.364988 -2.7639086 -0.7691209 3.8866496 -3.714024 1.1455215 6.3728547 -3.6147785 -5.939429 0.8000593 -0.71115977 0.77192175 1.1991706 0.60867643 3.812451 -4.638497 -3.30239 -1.0618703 -7.4895563 1.9092796 4.5170283 -3.16742 9.812285 6.82924 -5.8898263 -0.6422404 5.2136664 1.7167803 4.638334 1.6406561 2.3742085 -2.9505382 7.350002 2.347771 -4.171249 0.318532 2.4636705 3.37987 -2.7241735 -1.253027 2.8741002 0.45026276 -4.687225 2.3960674 -0.6408867 -1.4838583 4.927691 0.24716061 2.1311572 -1.4123294 -0.47561315 -2.8301911 2.375419 -1.004462 -0.22004949 0.7530984 -0.43306792 -6.5781174 3.5785384 2.8005362 3.6449113 1.9787174 -0.082346156 1.2107333 4.500398 5.1735373 -4.147535 3.3617928 1.8526 1.968555 1.9625018 3.8190632 -1.7680695 5.8797235 0.5392045 -1.7584347 -0.9810667 -6.89643 -4.54424 0.22993588 -4.034228 -1.9675463 4.7789407 -1.2691376 2.5451603 -1.6424357 4.344136 9.916546 -0.8113452 -2.5176601 -1.4822619 2.825423 -1.9577575 -1.0983212 -1.8451809 -0.43120572 1.3660424 -1.3158313 1.2220894 -1.545196 -3.6409233 -1.3830649 3.982113 -2.1715791 -2.9582927 0.820951 -1.6138998 1.8482673 5.9791164 -0.845808 -3.1987038 1.0975357 0.88414276 -4.483692 0.781609 -1.9092994 0.7371571 -1.399368 -3.7595434 1.0529933 -0.857448 -1.1639915 -0.18491633 2.4251235 0.7939302 4.3550825 1.8070195 -3.1414452 2.8963633 5.105657 9.671467 -5.63087 2.7594051 1.3717772 4.516273 -2.1896236 -5.9471526 -8.187688 -7.878468 6.9902983 4.6220665 -2.013015 7.46632 -2.1823094 2.8415558 -0.3131767 3.128409 -1.0159122 5.8597517 -3.3157094 2.2091134 -3.5696568 -1.2927916 3.4564466 2.851211 2.3990219	Famphur is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an anthelminthic drug. It derives from a 4-hydroxy-N,N-dimethylbenzenesulfonamide.
12620	2.5270352 2.8103228 2.423186 -7.2897525 3.1087337 -3.279288 -2.2717924 5.991112 -6.098949 3.6686385 5.088028 -9.181122 0.49741632 -3.526658 -2.120383 -4.1783905 -2.7615235 5.873727 -8.179956 -1.6173247 -5.583389 -3.2326868 0.429676 -14.184416 -1.7877135 8.857395 -0.0027203225 8.0007105 -5.9470367 -4.6084547 1.7225622 -4.8104424 -0.82390475 5.3011556 6.654792 5.6479506 -6.596751 15.386408 -2.9748507 7.2698426 -2.748645 -10.756902 -0.23840028 -1.5114074 -9.687736 -0.24350472 -3.091802 3.6096318 0.22690155 7.1392474 6.206102 3.8762608 5.6935835 5.3476157 4.020301 -8.454564 1.970424 -1.7597096 1.3290305 -3.1850212 -2.8324502 -11.200022 0.91269785 12.879531 7.964234 -0.05477851 -2.2032394 -1.7611835 2.3110344 -2.5916963 -1.074404 -3.7613246 -3.5323462 6.8355517 -1.7909169 0.24549462 0.74499553 6.6191845 0.72297674 0.04325238 -6.90444 -1.6610833 0.64419705 6.822936 2.1585011 0.3741784 4.07932 2.6246126 12.532955 -6.1977196 3.0498767 7.5885324 6.1962013 -2.3077514 1.348884 -1.8668903 0.9995803 0.06481428 6.155856 9.243271 5.5591364 5.796639 -5.073625 0.31914505 -9.364195 6.5534477 3.0560124 3.1957207 4.4597774 9.380305 -4.842491 7.571846 -7.4873476 -2.2602444 1.9252608 -1.7990603 -1.2271957 3.8701987 6.1065855 10.41137 12.274072 5.052619 -8.433115 -0.366689 3.3207479 -14.414483 6.263144 9.860941 1.8620367 5.80928 11.827679 -8.425944 -3.6475513 4.1297708 6.4858804 -2.375969 6.0376887 3.3565314 13.307625 -1.299165 -8.378947 2.160247 0.6820626 4.6094823 11.174402 -14.666331 -6.41639 11.754371 -8.351699 2.114384 4.1849294 -0.3712709 -5.699089 3.2946947 -6.717911 4.5965343 6.1158657 10.768813 15.065274 0.25674033 -9.219122 1.8007239 -6.6596737 -7.6888423 8.355056 2.5636382 5.5529294 10.055036 -3.965905 8.056038 4.614913 8.975083 -1.8610027 0.58649427 -2.9735599 -0.80826914 13.533436 4.899992 -13.750236 -14.011553 0.4894308 1.5350204 -4.4541183 1.214885 7.3270864 4.761251 -1.2357006 0.41045317 5.687992 9.3673935 1.9456078 12.905095 -4.277238 0.5897748 -0.83284855 2.1492324 -0.11041412 7.4192576 6.0213685 2.1497335 -7.2164783 -1.4311422 3.76837 4.003854 1.989674 -9.225717 0.5034238 0.084855914 -0.7790063 0.34200823 -4.8738885 -1.100478 5.9660764 -10.357104 -0.16772157 -1.7023578 -8.101896 -1.1642008 8.687188 -4.717343 -4.058729 5.5702095 -5.186046 4.8651776 -18.7844 2.006819 -5.323798 -0.25345874 -6.588871 7.9060097 -0.8871496 1.5614265 -5.900509 -3.876526 -0.22688493 0.43354997 11.552321 1.1916165 -4.020706 2.4076495 -1.4138573 -4.593172 3.8897762 -2.4819808 3.693924 4.837893 3.6616044 -3.1608226 -4.271262 7.8788557 5.873833 -1.8445657 -1.2318282 2.4329367 1.8894932 -3.6032426 5.43789 -8.567142 -8.305994 -4.897424 0.75142175 -5.8597517 -0.74952996 -4.6456795 6.285417 -0.6119163 1.1028415 -8.12726 8.136711 -2.539217 -6.030382 -4.708331 1.066937 2.2707865 0.1776738 11.823173 -4.553039 -4.9750457 8.294358 -5.014121 -5.564584 -2.2510662 -3.5688648 -3.5707736 9.170833 3.7758975 1.8019018 -0.16099106 6.6278167 6.794053 7.8010726 2.942549 5.6428447 0.67884743 4.040217 -7.9270744 6.6477427 -0.7725632 4.592035 5.8742185	Docosan-1-ol is a long-chain primary fatty alcohol that is docosane substituted by a hydroxy group at position 1. It has a role as an antiviral agent. It is a long-chain primary fatty alcohol and a fatty alcohol 22:0. It derives from a hydride of a docosane.
24892783	1.694955 14.341944 0.9804105 -3.665641 3.63164 -16.594519 -3.0341191 9.91002 7.3055196 8.100239 8.533852 -11.153333 -3.4879994 11.680558 6.088746 -4.031966 4.733216 -2.0498662 -23.415888 8.241804 -9.810031 -10.568655 -15.937193 -6.3821216 -11.316705 1.2275048 -0.2639398 11.037996 -1.2146436 -8.020258 1.7184304 2.9202998 4.395353 4.9871573 15.172271 2.9703405 2.2119212 9.298271 2.9531925 -5.0500135 -6.659798 2.5102699 -4.0686164 -4.6287785 -9.752666 0.93158525 4.618974 1.4763358 0.1896711 8.3504095 11.598941 -3.792004 8.459182 7.450109 11.532987 -3.9887972 -2.3888087 -1.1337805 -7.225426 -7.895285 3.2106261 -6.497213 6.1223435 8.025969 -5.9746985 1.4923215 1.9847817 0.5576855 3.8618307 1.1646839 1.2048135 3.6859846 -13.25255 4.575285 -1.0800828 2.6172931 -11.930639 9.310851 2.5083678 1.7197585 -4.1504793 -5.564315 -0.076502025 4.5068173 -0.3651743 0.11453572 10.568472 0.8817915 9.148435 -7.407612 -3.209568 -3.2839546 5.479442 -1.218953 -2.8564715 -1.0678346 9.2867155 -1.0846171 2.3421586 -1.2688073 5.668311 2.9817421 -12.269854 -2.0525696 2.7985578 -0.9984633 3.1260173 0.5860859 4.809188 11.013431 -9.206506 -0.30314544 -4.169557 -3.1428487 11.632056 -5.7645006 -2.5588853 2.5662932 11.558759 9.876501 11.839447 -0.17395699 -17.011276 1.5073173 8.121374 -13.358958 19.75031 9.379974 -4.379202 11.593143 4.5187936 3.4126682 -13.857883 13.562787 21.35548 1.7829194 6.620367 -2.0472627 18.211548 13.814388 -1.2744936 -2.3349833 2.8076062 10.131462 15.895059 -13.783706 -5.803929 16.476433 -17.586378 3.1897786 10.531045 1.088368 -19.580822 2.4542148 -1.7559147 2.9878259 15.105369 13.425259 15.662878 -7.819955 -8.953535 0.2966061 -15.369195 -5.269019 4.097755 -8.439441 22.059546 6.0660357 -7.0616956 -2.5510852 5.059052 4.142035 11.126686 -6.3359976 -0.50056297 -2.9894817 11.193498 3.7421489 2.9855554 2.1178741 -3.6942904 -0.7849788 -3.5197036 -2.8223512 10.198326 -1.2999183 1.5702147 -4.0826116 -1.070957 -5.0580726 10.719598 4.691266 2.3609688 -2.7083156 -3.1528337 5.1865697 0.824427 -4.5468984 -2.1560996 -0.46019164 -0.9944603 -5.0809436 8.607522 10.87407 3.4674206 3.4839287 0.72902596 -4.802529 7.6723804 8.963964 2.0794497 4.304709 -1.2484318 3.7984803 -0.27664694 7.455383 1.89823 6.672246 6.729613 -2.9315455 -2.71058 -10.227205 -5.9869375 4.5517797 -7.4009233 -5.915067 -2.8537316 -1.9354739 3.734582 -3.3757973 -2.6250598 5.8803763 -1.3306053 -0.97616315 -2.1961024 0.68497634 9.258225 -2.8978622 -3.917495 -5.6860437 0.6446752 -3.8684876 -4.094253 -3.3226805 7.479801 0.82258415 -0.4207277 -5.1221123 -1.2482352 -1.373504 6.365859 4.361198 5.1222305 0.7433998 0.7578376 5.7001934 -0.57848716 -15.443697 -5.459348 -1.6758412 -6.4448853 -6.496216 -1.5772164 3.2950215 1.1621563 -1.4917066 4.5121393 2.833998 2.3227816 -1.3838999 -0.17009206 4.9124002 6.8250146 -3.5156264 16.00288 6.0857224 1.3786614 -7.972452 1.675844 4.119103 1.4279621 -3.863955 -4.288198 -0.71237147 6.3488955 -10.467088 -1.3206905 -6.1638646 6.6147428 -2.6327922 5.748046 -2.4461067 9.59525 -3.7791262 1.9633961 -8.64733 -3.0115664 4.0896864 3.1095698 4.677041	9-ribosyl-trans-zeatin 5'-diphosphate is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has a role as a plant metabolite. It is a N-glycosylzeatin, an adenosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It derives from an ADP. It is a conjugate acid of a 9-ribosyl-trans-zeatin 5'-diphosphate(3-).
440431	-1.1765702 7.4329147 0.23204266 -0.85790575 0.9136247 -7.0876393 -3.2311053 3.332066 0.33396456 0.84030396 3.6963375 -4.0942793 0.6531197 4.5509734 1.2641122 0.22792287 -0.8155123 1.3040102 -9.649568 4.717465 -5.683377 -3.598111 -3.688365 -2.9394026 -4.4578576 1.6032727 -0.7828369 3.3676603 -2.7734818 -3.3426945 0.35205996 -0.87568897 1.0564709 2.6613045 3.7516997 3.027621 1.3982438 3.1698143 -1.148137 -0.67801726 -3.2427168 0.34893057 -2.5464578 -2.5519538 -4.505939 0.35202578 3.2468524 0.23629235 -0.73055494 1.7338599 4.65103 -0.033132844 2.9512157 2.007281 2.9647033 -1.9578545 0.55278516 0.06582937 -4.324457 -3.4646902 -0.6443668 -3.7550783 4.431688 5.7736373 -1.3958983 0.27146202 0.73926955 -0.2571649 0.97458565 0.6376939 -0.39330485 4.71833 -4.0182967 0.19151124 -1.143282 2.082761 -4.7851925 2.4695768 1.7377031 4.1728864 0.3791461 -1.4000838 1.360132 1.258388 -1.3164111 -1.5638131 6.3459845 1.5998248 5.580831 -1.1587509 -2.999943 -2.8915846 0.5388751 -0.7848832 -0.4613829 3.0303798 2.1363587 0.5508385 -1.1449459 -0.6615655 2.288194 1.5650895 -4.2932105 -3.759354 1.058866 -3.4237704 0.6510886 0.66837835 0.7925585 2.969263 -1.8146529 -5.091748 -2.4561992 -0.9092968 4.8107877 -1.8656139 -0.6146319 0.9549026 3.727824 2.796305 3.1427245 0.9777557 -9.06911 0.60941386 3.5362258 -3.641992 6.260431 5.9105554 0.22923708 3.0843666 3.8036494 2.0636098 -5.2660584 2.739752 8.304903 -0.20833153 1.6991242 -2.7803319 7.4944954 3.875404 -0.58899266 -0.5185548 0.63431966 4.181759 7.4133525 -7.142577 -0.15382549 4.5975785 -5.620263 2.0896578 4.531573 1.6639082 -9.772653 -0.4596431 -0.13136692 1.4931238 5.944914 4.0905795 5.3265924 -4.3212657 -2.1253333 1.6788391 -5.1800804 -2.3692522 2.556794 -4.1716003 7.7588825 0.07073081 -1.6941483 0.27201542 -0.068173766 2.8547337 4.490255 -3.357811 -0.8245884 -1.1956687 6.083576 3.129104 0.5041237 -2.3087327 -0.2689313 -1.6134983 -3.2891164 -0.28165543 5.7565136 -1.2197092 0.41835052 0.5213425 1.2722336 0.17643037 6.5775514 4.497053 0.78240013 -2.6481357 -0.9482229 1.8452361 1.8847884 -0.84182703 -2.816249 -2.613973 0.19006702 -2.7151418 5.089645 1.775793 2.0448217 3.061888 -0.28157637 0.540693 4.372171 4.411925 3.572077 1.5987737 0.6679401 2.1979597 1.0379198 2.6146288 -1.583398 3.9130762 3.716459 -1.3382137 -0.9817797 -4.4709306 -1.5135666 1.2248586 -5.1569304 -2.6098728 -0.8591482 -0.42643416 -0.8806714 -0.54111564 -1.1114666 3.8726099 -0.82793206 -0.090402745 1.2231754 -1.9477434 2.39814 -0.06037949 -1.0852464 -0.9990611 1.0992659 -2.0364766 -1.3630406 -1.8232489 6.115884 -0.5594821 -1.3623673 -0.66671264 -0.069218904 1.4809068 3.4561772 2.11064 1.0259101 1.7247397 -1.8176577 0.99112135 1.69011 -6.435243 -0.934291 0.74799633 -0.2878435 -1.7715743 -1.1569798 0.72368145 -0.38897783 -0.8112611 1.792719 -0.85004294 2.6099637 -1.9508847 1.2968633 1.4403071 -0.49392325 -1.1065753 7.5999346 2.7258506 0.7747742 -4.1722703 -0.36520755 -0.10083608 1.4575124 -2.9024014 -3.2338417 2.4101903 5.4055443 -4.3700767 0.32409897 -0.22268741 2.777756 -1.6994439 3.4292488 -1.9356356 4.164598 -4.673936 -0.1667493 -2.8993146 -3.2991853 1.2718046 2.9819183 2.5084555	D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate is a member of sn-glycerol 3-phosphates and a member of imidazoles. It has a role as an Escherichia coli metabolite. It derives from a glycerol. It is a conjugate acid of a D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate(2-).
66950	-1.4406182 2.8408387 -1.5997367 0.14541903 0.92399096 -3.3750963 -2.5190337 2.3617778 1.327666 0.6495575 1.017987 -2.997826 0.33592167 3.6772025 0.5516435 -0.38990527 0.22776267 0.4159901 -5.5896482 1.7388356 -2.4544442 -1.0341122 -1.7169724 -1.5578924 -1.0660437 -1.0137156 -1.395482 1.8132495 -0.3646785 -2.3396115 0.20538339 -0.21447757 2.0400531 2.3890715 2.2090442 2.1823175 0.5643753 1.0748188 0.81171215 -1.4359466 0.5248603 1.1656306 -0.3601598 -1.5922459 -2.160321 -1.1439447 1.7137798 0.059749126 0.73974407 0.61598706 2.3411818 -0.5950571 0.46856833 1.7384428 -1.1553192 -1.7279289 0.19925079 -2.8697193 -1.7362859 -1.229234 -0.89348173 1.0204394 0.71268034 0.46898344 -1.8985615 0.5727483 -0.46203727 2.022334 -0.5923799 1.3289425 0.5304512 0.74894536 -2.0232954 -1.1790432 -0.9500143 0.15930206 -2.0222037 2.7292235 2.2879524 2.9320724 0.5670851 -2.2976477 1.7305622 1.6534754 -1.6434162 0.07658278 1.6431122 0.06677222 1.5648482 -2.137413 -1.5887454 -2.212774 0.2320149 0.48401004 -0.88860536 0.6718451 -0.22157635 -0.6739336 -1.5799146 -0.5642289 -1.4920597 -0.46095434 -2.4304223 -0.74742746 2.2280786 -0.2286772 1.9558778 -0.82729226 0.15592043 1.1586076 -2.0653033 -2.0933204 -1.6025565 -1.8133528 4.386478 -1.0287493 2.1242158 0.5019697 2.202551 2.237549 1.6214371 -1.199963 -4.853532 -1.2519088 3.3389235 -1.0610168 4.4905086 1.10453 0.673505 2.2753036 2.4113526 0.6189357 -3.405807 1.6814883 4.859281 0.7714844 0.26939803 -0.83338416 2.5993037 3.6607428 1.3206 -1.6348066 0.88560694 2.9434402 3.8400464 -0.83881205 -0.7509374 2.5382218 -3.4709742 -0.0036691427 3.2331665 -0.11935085 -6.4511933 -0.3414495 -0.5240382 -0.5850415 2.986179 0.094748124 1.1109117 -3.5012255 0.57542896 -0.39331064 -3.5540042 -1.4488379 1.4938267 -2.9350932 4.516996 1.5469762 -0.314024 -1.0107414 -0.69801795 -1.8094312 3.197416 -2.1125844 1.7897968 -1.3510165 1.3375835 -0.6746636 0.9091372 1.2509644 0.9862912 -1.2520262 -0.35154724 -1.2568549 3.5152314 -1.3869203 -1.6516396 0.62403685 0.59061956 -1.6300374 5.6625557 0.015042113 -0.3797375 -1.0302597 -2.613905 0.5238501 0.5694372 -1.6179646 -0.822804 -1.5671232 0.79964733 -3.442484 2.0425467 1.6565038 1.0573938 2.150955 0.8084304 -2.2636566 3.4036765 0.9963774 0.28744915 3.4192753 1.7841007 3.4118054 2.3611012 1.9673411 0.5158244 2.308788 -1.4795156 -1.1390098 0.33942854 -6.7983813 -2.6634977 -0.6729562 -2.9780223 -1.0586495 1.5250417 -2.755259 0.7411066 -2.8536777 -0.78699124 3.1122441 0.13758509 -0.10378796 -0.9594596 0.5380169 1.1403506 -0.41635653 1.5870246 -0.16455647 1.4785405 -3.5563855 -2.0657163 0.21197231 0.2700161 -1.368501 2.187038 -0.58254665 -0.2097626 0.42459983 2.818056 0.78060156 1.3394907 0.49066123 -0.8476067 1.8464037 1.1364022 -3.7290099 -0.37517107 -1.4748873 -0.9963781 -0.95768034 -2.6028347 2.3279371 -2.4899068 -0.22030503 -0.6585207 0.75025725 0.18300708 1.1253879 0.54890436 0.9169559 0.71826124 1.8831862 3.4982433 -1.3349298 2.4397757 0.23421684 -0.6272596 -1.0482476 -1.5447508 -2.3995721 -0.8795101 1.5237052 1.04025 -2.3454452 0.13376719 -0.33924878 0.88362616 -1.8359147 0.90187484 -0.23647153 2.6311154 -1.6897931 -0.07112475 -1.9273983 0.09323548 0.27646273 -0.49147838 0.5320832	2-amino-4-hydroxypyrimidine is an aminopyrimidine in which the pyrimidine ring bears amino and hydroxy substituents at positions 2 and 4, respectively. It is a pyrimidone, an aminopyrimidine and a pyrimidine nucleobase.
9934	1.255833 1.842802 -1.9656274 0.12645827 -2.0324168 -1.7090627 0.5127787 -0.9642997 -0.80849046 0.49777693 -0.85213935 -0.11053476 -0.11550376 -0.21353137 -0.8082243 0.51646966 1.1232772 1.0199082 -0.26468846 2.8311882 -1.749016 -0.9459803 -1.0064435 -1.8613658 -1.8000617 1.0402813 -0.52408504 0.22704503 -0.42555135 -0.19461524 -0.19583148 1.2614378 1.5436732 3.1217906 2.0688894 0.15479346 -1.4069804 -0.40156245 0.18174225 0.98330235 -1.1877745 1.6142794 1.0113407 1.1438498 -0.5194504 0.47263902 0.62452036 -0.39875254 -0.83652496 -0.40746585 0.43906456 -0.22215998 0.36640832 0.8440807 0.38434342 1.8375733 0.428774 0.75200695 -0.9685902 -0.54675555 0.6463816 -0.65269655 0.3975203 3.2000637 -2.470737 0.04242761 0.11674088 2.0361736 -0.1304267 -1.3291781 0.0012888527 3.7199297 -2.770553 -3.1669486 0.20906515 -2.9979873 -2.9546802 1.3884178 1.9994613 1.505369 -0.713503 -2.4534624 -0.04998456 2.9775977 1.9356515 -0.9635523 0.13370849 0.51483536 2.8943152 -1.3317053 -0.69381905 -0.5564455 -1.8407831 2.4606242 -2.1893246 1.8201264 -0.5122266 -1.3339841 -0.79437554 -0.58957005 2.150223 -3.7266 -1.9989316 -1.1564033 2.8253484 -0.45812204 -1.9049189 -1.2875066 -1.6959503 3.0659702 -0.42766818 -0.44354895 -1.0114672 -0.26453298 1.2842166 -2.264209 1.1357074 0.7840017 0.6101906 1.7142496 0.2527871 -0.63059235 -2.1335628 -1.0519207 2.8634303 -3.2531245 4.550046 1.5005121 -0.43178692 2.213097 1.1645383 -0.29557714 -3.843253 2.4155345 4.4681706 -0.16897677 1.836401 0.043664783 2.9750843 1.7397952 -1.1813781 -0.26480904 1.1877933 2.2747924 2.6714435 -1.3042054 -2.1410422 3.6792202 -1.3656801 1.3362799 -0.19819447 0.53678703 -0.6673286 -0.40220705 -0.19406027 -0.89704555 3.4758136 0.6978692 1.8810285 -3.023068 -2.4676306 -0.25276005 -3.601996 0.6877246 -1.3102381 -2.6656356 4.877698 2.0610363 -0.9102014 -0.7388243 -1.0975151 0.6389334 1.9549317 0.1742793 0.23376283 -0.43967897 1.5336881 3.4972234 -1.0227729 0.7287257 0.22478971 -0.12698112 -2.5079947 -0.10050726 1.790837 -0.99112636 -0.21906775 0.12631017 0.73651063 -0.25124717 4.5261183 1.8373071 2.4542172 -1.1450877 -1.0432824 0.67848957 2.2604668 0.5172658 0.052335013 -0.52868384 0.6834979 -0.79375905 1.986208 2.1791348 0.24390806 0.66263825 1.0783191 0.21768495 -0.7505815 1.7768273 2.0316377 0.46382815 1.020218 0.18785346 3.9726155 1.9833496 -1.1404725 -2.0509927 -0.53231984 0.73164135 2.5156877 -1.4154209 -0.66984373 -0.5724496 -2.2712445 -2.268291 -0.9460113 0.0979687 -1.6575067 0.5045842 -0.21662405 0.5005059 0.027401984 -0.10733486 0.5589751 1.3454334 -0.22241014 0.9985968 -0.498315 -0.38989264 1.0892315 -2.9524004 -1.952354 0.67283213 -1.5897524 -1.4731768 1.2012006 0.85060763 -0.9764416 -0.04889524 2.941028 1.1328069 -1.1184874 1.4359181 -0.17847219 2.1444962 2.8828137 -2.697981 0.7196572 -1.3051637 -2.7199016 -0.8167602 -2.3613493 0.4600363 -2.2033672 -1.7911396 0.96915805 0.18319388 3.2003138 0.21814884 -1.4761909 1.5167394 0.6638533 1.7529062 1.2523795 -1.2833096 -0.6177237 -0.76472497 -2.4469616 -1.3641202 -1.847012 -0.8841142 -0.22535993 0.057726044 0.5310882 -2.633167 -0.86359 0.9835982 1.3541304 -0.18142985 2.5425706 -3.6405652 2.4679918 -0.3260123 -0.7044245 -3.1041977 0.24663 -1.3298445 2.2096124 0.41780984	Thioproline is a sulfur-containing amino acid that is proline in which the methylene group at position 4 is replaced by a sulfur atom. It has a role as a hepatoprotective agent, an antioxidant and an antidote. It is a sulfur-containing amino acid, a thiazolidinemonocarboxylic acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a thioproline zwitterion.
5289489	0.77933383 13.833399 -5.2818265 -5.495378 15.947311 -14.459965 -19.253778 7.8010297 -16.57782 9.368526 18.438742 -17.477943 6.104103 32.045086 12.029697 -13.053633 2.0752876 6.709626 -23.411335 8.830659 -5.852113 -3.4523602 -4.2232456 -13.124905 -1.8480211 5.792214 -6.685206 18.644386 -6.3035507 -21.203093 -6.108404 -8.805178 5.3693657 2.081718 4.1520643 11.219814 6.4659867 15.357769 -2.1729934 1.7536249 -7.2641 -3.4501512 6.402625 -5.2338223 -15.284446 3.7922974 19.85708 -11.467614 1.5110143 -10.594763 14.169059 -3.813615 13.279105 2.4067602 -6.871787 -9.31689 -10.306115 -11.591997 -11.130877 -6.846288 2.2231114 -1.9678327 -2.4782627 7.0385027 -0.5465698 9.673685 -10.427588 -3.426971 -7.4380903 -3.7548323 1.5599685 3.697249 -4.677257 0.20652398 -1.7912569 -0.74246824 -16.430944 15.990461 15.51132 19.289581 11.823728 -6.130785 2.2963486 8.264986 -9.171827 3.2025256 6.5923405 -6.337863 20.061552 -5.0985484 -8.478539 -13.377747 9.662951 -3.309663 -2.1906753 8.3866 -1.0402982 2.5397577 -14.84235 7.763259 -4.3986845 -8.273094 -8.069784 0.62132823 -6.288291 7.6833777 6.940128 -13.2865715 10.497028 13.798201 -8.187927 -5.155581 -23.396952 -16.40376 16.250956 4.3698807 7.63676 6.0356197 -0.03299564 21.930956 16.125097 -9.48278 -10.485845 6.292265 21.6779 -37.777737 19.590374 18.366877 6.198939 11.963186 14.981264 -11.834942 -18.245962 2.5990374 17.650248 10.4828205 -2.0567222 -15.687324 6.365529 10.4465 -10.229082 12.07359 13.283717 6.214609 30.454464 -13.328235 -6.070657 11.63271 -16.318424 2.9985375 25.96378 -18.564766 -34.32746 4.3582416 -11.666347 -1.3881545 -1.3608592 5.339291 16.708595 -17.679745 3.423438 8.70105 -17.498634 -9.3370075 16.692192 -3.3937085 20.584757 16.232529 -0.22711259 -0.08449016 6.5139728 6.878537 14.707668 4.555474 10.740919 -3.7722986 20.477743 -3.5423512 -21.016928 -3.297269 19.27177 1.189888 -14.447572 -22.38179 14.116036 -3.1296582 -28.892525 10.93342 -9.660463 0.0985085 34.288433 5.235278 -3.7831447 -6.6025343 -7.227151 -3.374951 3.7395968 2.0445526 1.4106154 1.8537827 9.979574 -24.589687 2.6347222 -3.6445231 10.701459 4.3562465 3.7686143 -16.761906 17.614159 0.55743164 -4.111048 18.706814 9.098531 5.3442984 8.325699 5.365797 -2.0943532 9.199789 0.123915784 -10.130937 9.281717 -14.979357 -15.053125 -15.173028 -20.869133 -3.3334293 5.4137173 -12.533054 9.924428 -5.572129 12.969646 20.40278 8.855661 -7.409961 -0.9546021 -4.8409696 -3.9713361 -1.4592942 -6.8750277 -2.3610592 -0.8114006 -19.996365 -10.583423 -2.0808961 -1.8683913 3.0095513 11.785578 1.7789292 -11.379321 10.957359 4.759567 27.936344 15.533293 -3.624888 -7.299775 -2.716016 12.100057 -4.9667206 -9.024211 -28.331112 5.334671 -11.215102 -19.381706 0.6029677 -5.6075807 -0.2793405 -1.9106207 3.6803703 6.7495413 9.693281 0.48697448 -6.389715 10.963243 26.290586 16.460707 -2.9232178 5.9399395 17.598625 -1.511728 -11.795044 -15.464275 -12.34912 -15.617413 14.506647 8.120257 0.90654415 15.388188 -1.451743 7.3866043 2.0977592 8.708248 12.449249 13.764037 -7.697599 16.00538 -9.468893 -1.4748205 14.875266 7.924388 5.9530935	ToTo-1(4+) is the tetracation of ToTo-1 dye. It has a role as a fluorochrome. It is a quinolinium ion, a benzothiazolium ion, a cyanine dye and a quaternary ammonium ion.
13042283	-1.4644332 8.878274 -6.4946713 1.7371966 -3.2020001 -13.429452 -4.974747 0.37802577 4.031689 12.203692 3.9745624 -6.256802 -7.0696297 19.231747 8.076639 -0.850981 10.806015 -4.289617 -27.758263 11.123565 -8.972413 -20.191961 -10.791117 -1.3691763 -8.284874 5.7307625 -1.3802612 14.277987 4.0214243 -12.919883 4.4242177 -4.2223945 -2.0523992 11.831272 22.098875 0.8451775 -5.374424 12.169136 -5.729359 -3.1829472 -8.637972 5.215401 5.786834 -5.731246 -2.0412412 -5.5191183 1.7015059 0.2125651 2.114545 18.364132 10.663557 -8.3247795 14.651466 -0.12566076 11.807022 2.968982 -4.759261 4.2219043 -5.9758854 0.44345868 3.5495837 -4.883416 -1.8973974 13.49926 -6.3187566 -2.1014376 5.197185 9.106199 1.9056683 -11.092899 -2.6747851 3.155505 -13.312993 2.0091906 4.035915 -7.6077833 -13.193969 14.333632 5.0482316 8.060625 -9.129561 -3.5004785 2.3507047 7.6033626 5.769954 -4.9818 8.948999 -5.639432 11.749998 -9.351714 -0.7855909 4.4024687 0.9189121 -0.29920092 -5.2534266 2.1092694 1.7794265 4.840676 3.9934444 -8.38025 4.6100607 -9.89515 -11.652098 0.67563075 11.725092 6.464464 -2.1288605 -7.335218 -3.1752179 5.9005566 -12.616533 0.37710005 -3.347986 -4.7487497 14.016622 -7.9251933 1.3914658 6.5061603 9.353923 7.7534328 10.317876 3.5416903 -8.241393 -3.3369555 11.960723 -25.50359 21.01703 7.684102 -11.588416 11.677966 9.373507 2.8236756 -17.606993 13.460973 21.367016 6.1020503 9.023849 0.6266047 11.926338 16.746798 -6.2730794 -2.3026147 -2.6207466 4.29105 14.488251 -3.1996634 -5.147747 12.781388 -14.800998 0.39131373 6.054202 -1.0672292 -19.006887 4.3158197 -2.1232126 -3.6296647 16.91351 4.836286 15.277611 -10.438358 -16.74449 5.034002 -10.28254 -2.1991296 4.5069127 -2.2266383 21.746613 13.370218 -14.377145 -1.4671762 7.954733 15.196418 4.7673044 3.8845668 -2.890894 -4.4949 7.9459634 12.107253 -3.5239367 2.148959 -5.440983 4.8957887 -12.158064 -1.8576415 3.4288654 -8.995317 -5.253013 0.68914056 3.020729 0.62156117 5.953546 7.4274874 3.1184018 4.6253824 3.3534193 2.739502 4.908681 1.5607245 2.5097647 7.4600363 2.9587333 -6.3711905 5.328806 12.078353 5.873865 3.1611326 -0.61962664 -2.393421 -0.26081848 5.0682087 3.2440128 1.6289586 0.44086003 -7.9593287 -1.3163038 6.445255 1.9795663 0.5562767 -1.9476345 -8.4424 -1.9883561 -7.065574 -2.7979155 6.6639543 -6.319042 -9.979755 -8.791773 -0.08204144 1.0462707 0.12979239 5.430965 3.3082414 6.1325593 -1.9800632 -1.9881222 1.5656023 8.984405 -3.2082698 -10.059442 -10.985671 -7.187075 -2.9990263 -4.3556 0.3567466 1.6846923 0.091218695 2.2325077 -1.6333555 -3.77071 -8.302418 8.581255 4.2917128 -5.74355 10.736381 7.464864 5.5650673 7.897989 -11.642736 -5.346257 2.0200372 -7.788405 -1.5837992 -7.4933124 -3.6338236 -5.8068924 -0.5664407 6.6578393 -2.9185224 9.592288 4.0575223 -1.2470264 -5.0067954 -1.3967738 0.48803318 11.007593 2.640462 0.2920295 -1.6489024 6.462065 -1.5670067 -11.147555 -4.868602 1.0227327 9.480576 7.60092 -10.246989 -7.3628044 -4.1039762 14.6222515 7.492119 -2.5624647 -7.817563 19.940973 -2.687091 -1.7069473 -16.6899 3.9538417 -5.113171 2.126918 7.814473	20-oxo-5-O-beta-mycaminosyltylactone is a macrolide antibiotic that is 20-oxotylactone having a beta-D-mycaminosyl residue attached at position 5. It has a role as a bacterial metabolite. It is an enone, a macrolide antibiotic, a monosaccharide derivative, an aldehyde and a tertiary amino compound. It derives from a tylactone.
122198244	1.4787941 4.342866 -1.1847697 -2.9413922 -2.293749 -6.379629 -5.0254827 2.8666368 -1.3793483 3.5622628 9.073038 -9.316714 0.9798059 8.418825 1.9324623 -3.8233979 6.9033184 3.1044953 -13.437607 3.3513288 -3.044784 -5.2646337 -1.6549492 -6.147883 -2.5828838 -0.9267614 2.1636586 10.277484 -4.5997005 -5.6206837 0.23386559 -2.7392094 0.77357876 4.9911 8.798391 4.980141 0.107249886 3.0204847 0.4094935 0.68781465 1.240421 -2.4668183 -1.465997 -4.9280553 -2.8422513 1.1424444 3.0038967 -0.060402036 2.5307198 3.3615475 5.8904257 1.9093455 3.2778196 5.200114 -2.3667245 -1.7261945 -3.800888 -1.8683742 -0.5174792 -4.2745523 -0.7555621 -3.8755596 -1.9702389 5.9366446 1.0932224 0.3129331 2.945161 2.804502 1.6795081 -0.8804941 3.4102309 -3.6624331 -3.845444 0.45719084 -1.1330882 -3.3448951 -5.6716447 11.232153 6.341342 6.62448 -1.9938798 -2.7079446 -0.46142796 6.8955884 0.9523375 -0.03379261 -0.42043477 -2.1085086 10.693465 -7.09057 0.74819756 -0.16740803 3.9372122 -1.9710771 -1.3600276 1.9959493 1.258175 1.1402837 -0.29896337 2.897531 1.8250834 -3.2905855 -7.7364054 0.426033 -0.08592242 5.264799 1.80552 0.10756942 1.3586245 3.0788374 -4.10085 0.49382067 -5.701971 -4.875916 4.993853 -2.1610925 -4.0159316 3.0807111 6.338276 9.171148 7.8139973 -0.26824048 -2.2356513 -0.43024194 6.947218 -11.072554 8.760163 6.699876 -3.9367213 6.7336802 5.9928646 -2.8499274 -7.6510425 3.9807386 11.126662 0.65142345 3.3950257 -0.06794979 7.1545362 8.790256 -3.69601 -0.48609278 0.019768924 4.73466 9.959581 -7.544317 -5.6890087 7.348272 -6.7604914 -2.2186263 3.5572102 -2.4290009 -12.975497 3.5878139 -2.1861353 -1.0793182 4.1124506 5.805563 7.404937 -3.7841892 -6.7648306 4.4980974 -4.7251315 -4.05819 8.418061 -2.8639238 9.947949 8.5716095 -3.7316372 -1.3673265 1.4113889 8.800757 3.9927013 -0.18975142 -2.9596624 0.82693136 8.200037 3.5479686 -4.846423 0.53942263 1.6612241 -0.62697345 -6.994409 -3.4573386 3.960452 -1.7484708 -3.8528566 2.9437747 1.4930943 2.428658 3.3536117 6.233385 1.7245015 0.15573712 -0.17987427 3.2877524 4.5719776 -0.35918435 2.2717822 2.7890155 1.9365449 -3.7526293 1.5570574 2.8187308 0.9115331 -0.6826057 1.4668046 -5.9371905 3.1612158 -0.81144696 -1.6320157 4.142909 4.1122103 -2.2636817 3.0240633 -0.38501075 1.4841917 -0.5226281 -0.22099303 -2.8320117 -0.5488489 -1.3881433 -5.013245 1.3871106 -9.0105715 -0.116828986 -0.10504502 -3.9958293 0.419715 -0.6876148 3.841899 5.0527415 2.6901135 -1.8698277 -1.7682394 -2.2819874 2.6239867 -1.7305813 -3.7789807 -5.277495 -2.8366957 -6.499587 -3.1523705 -1.103752 1.9816082 2.8313427 2.0654082 0.62977475 -3.514223 3.891681 5.574321 4.437555 1.5166442 0.16875374 -1.18759 -2.5591807 5.9318867 -5.4495616 -2.9663436 -5.8704405 1.4091712 -7.2159367 -5.5649357 -0.587555 -2.6360507 2.035202 4.6462073 -0.028279562 5.2206264 2.2317023 2.347467 -5.7962956 -0.27249438 7.092616 4.6147027 5.3874784 1.6402746 3.3510385 2.8935902 -4.3022947 -11.232673 0.6425866 -6.3656673 4.3474007 6.6425166 -0.52013767 0.74992454 -0.78304726 8.1744585 6.168301 2.4316452 0.9901138 8.416974 -1.4970243 2.9963982 -5.3046274 2.3677082 1.4954824 2.738037 4.3209653	Pyranonigrin H is a member of the class of pyranopyrroles with formula C18H23NO5, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole, a primary alcohol and a cyclic ketone.
101129329	5.728368 12.597478 5.379377 -11.773552 3.285726 -11.713147 -5.027596 10.664393 -6.1146083 5.755808 12.299453 -12.692527 1.1284072 -5.5383186 -3.0650058 -7.0993023 -1.5225098 8.9661255 -17.944117 0.97114617 -11.386834 -7.1881604 -0.50626695 -19.898802 -6.5307264 10.33163 0.3116809 13.819703 -10.696263 -10.906314 1.53653 -9.113303 -4.337231 10.133506 12.971234 9.64662 -7.3065414 23.544992 -3.4013984 10.289337 -6.640898 -11.678046 -2.5143576 -7.958262 -17.259136 -0.19404837 -2.5880477 6.5985327 -1.9098644 10.939636 15.017539 6.111715 9.953795 8.893413 10.539485 -12.090044 3.5195067 -2.3450637 -3.0190063 -6.400085 -2.3860574 -18.75353 4.5839376 21.218317 8.387289 1.2770046 2.1786406 -3.872552 8.866382 -1.032517 -0.90500724 0.39265382 -10.201928 10.281603 -4.802431 1.0746547 -5.652507 10.815367 2.8002553 4.706679 -11.329596 -4.3201504 -0.16298793 9.661085 3.7230442 -0.8703452 9.560303 9.342909 22.08172 -10.009518 3.590207 9.118493 8.4299755 -1.8440818 -0.63388366 0.21554375 6.9828815 -1.7363971 10.658836 10.872417 11.345234 8.241835 -9.348344 -2.5739083 -15.86272 5.404109 2.8439949 0.71045494 4.8120456 16.46543 -8.018798 5.2934747 -14.079552 -2.2166352 5.100842 1.1479515 -5.2353773 5.060762 11.004463 12.888569 19.846363 5.501252 -15.299779 -2.002449 7.718926 -24.982433 15.305844 20.206184 3.2610626 12.895294 18.554224 -8.989929 -9.243101 10.158766 15.213129 -2.9835048 7.52326 6.007499 24.666298 1.6356947 -11.34656 -0.060807705 -1.6005911 8.382384 22.045382 -26.354752 -6.0644965 21.31539 -14.564524 3.8696644 7.6215014 2.2767053 -13.873807 3.2826655 -7.9947414 7.208279 12.844923 20.8956 26.564741 -2.9764528 -18.616228 2.8511348 -11.912898 -12.709963 13.269947 -0.6198813 14.888605 14.05607 -11.994645 13.062936 9.939233 16.584595 -1.2416441 0.14289418 -5.82216 -2.3061821 26.012735 10.801466 -17.197052 -21.685509 1.3694965 2.30852 -9.73114 2.9159675 11.315999 7.186787 -1.714495 2.539507 9.189746 13.417516 4.461909 23.642887 -3.2757392 -0.5948084 -1.9288113 1.0618286 4.0140285 11.007267 5.085526 2.4279835 -14.031376 -2.8500361 7.2379203 9.561594 4.984709 -9.725543 1.1510999 1.0042746 1.0065866 5.4164767 -6.8418508 -3.1961625 6.9077177 -13.509988 -2.5245812 0.5911051 -11.128179 -1.9584973 19.28006 -5.2157097 -6.4611087 9.133203 -9.093006 9.892272 -30.648493 1.6862496 -8.913128 2.5474255 -10.686768 10.770139 2.25232 6.3667426 -9.524678 -10.344239 3.1725373 0.82859445 21.884123 -0.10020758 -9.345312 0.40947992 0.50568104 -3.671966 6.464607 -6.785085 9.566508 4.285997 3.0093033 -3.7155602 -4.7405205 12.144539 10.2630625 -0.59257126 -1.550952 0.6682341 3.0054734 -4.2703695 9.523701 -14.989722 -10.257906 -5.318072 4.226866 -10.013081 1.6267624 -8.382838 12.525119 -1.8278806 0.101696745 -9.52481 13.105699 -7.915126 -7.124373 -4.160604 3.978966 1.592452 7.147629 21.82455 -6.9394374 -12.797638 12.188404 -4.133485 -5.4194574 -3.5230134 -6.9829354 -3.6678226 16.598877 4.6945434 3.6835353 -4.5738235 10.701537 6.5115952 15.933919 3.5608027 13.24238 -3.644077 7.948276 -14.4841385 4.722821 -0.21626474 7.8870854 11.066405	Ditetradecanoyl phosphatidylglycerol(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) that is the conjugate base of dimyristoyl phosphatidylglycerol; major species at pH 7.3. It is a conjugate base of a ditetradecanoyl phosphatidylglycerol.
86289167	5.599695 9.752487 2.5745013 -8.704383 -2.137257 -6.956894 -8.343882 2.139999 -14.696983 10.183772 17.917442 -9.009988 6.0682073 0.80829024 1.5138414 -5.566608 5.3234944 9.417195 -14.676534 2.2524369 -1.974961 -1.5510138 1.1494603 -13.866878 -6.6946335 9.334004 2.6019714 15.452864 -6.6175904 -7.9197435 -0.1949223 -9.239166 -5.1963015 5.848346 18.169552 10.056671 -1.4935588 15.086183 -0.7676915 9.683009 2.2663066 -15.359967 -2.5698516 -1.7478514 -12.135429 3.8930376 -1.0989513 2.510015 -4.4824805 6.142127 12.781983 8.360422 11.047201 9.243903 4.430522 -8.9447 -1.6310543 0.36928278 0.66734016 -5.4897537 0.25438184 -13.981731 -2.2185676 17.315731 6.1853795 1.3161532 2.098581 -0.69222707 6.8005166 -14.503395 5.599036 -4.045999 -5.2230783 2.628938 -2.056742 4.683096 -3.0470757 11.19305 5.4004498 2.784361 -5.8275414 0.4085145 3.6671247 15.02571 3.5061202 -0.42549375 -1.9068115 0.17397723 14.368321 -12.0778475 3.393357 6.356763 11.710442 -4.614104 -3.5415595 -1.7899598 -1.0269052 1.460802 3.2948966 7.475498 6.678303 2.3635125 -7.562725 -1.131937 -13.014305 9.024312 0.18936358 1.3848561 7.502656 11.060655 -6.7477827 3.8422375 -15.690973 -6.720313 -0.82003856 3.121252 -9.8132105 9.9833975 9.779896 13.141279 21.116447 0.66947556 3.3146372 1.0133777 12.889281 -26.67885 12.41653 18.984894 -5.6654024 14.492565 14.831251 -12.899669 -5.7931275 3.3075883 10.961649 -5.9205666 6.9442606 0.045700926 16.447992 4.60104 -4.852558 0.48206726 4.69902 6.86267 12.889796 -21.410246 -5.663544 14.972611 -10.780434 -1.542603 -0.5915775 -2.7547119 -13.699497 2.693373 -4.9073553 2.9638739 0.59933627 12.446188 20.163818 -3.6424677 -15.022873 8.465261 -2.6513507 -7.923734 14.275011 1.9002786 2.1376412 15.427176 -4.71187 9.009052 0.51743466 9.862367 -1.3443935 5.1291275 0.054729268 2.8174844 16.62685 3.6363876 -10.764035 -8.952464 1.2086668 4.686382 -5.6357503 -0.04204142 10.801521 3.0475988 -5.7653856 -1.7748837 6.8099294 11.428714 2.8338275 15.888777 -0.028328478 -1.8305694 2.3316708 8.041826 7.749693 7.077228 8.983634 3.7664335 -2.1199331 2.3120356 3.6426735 0.33345985 5.1996193 -9.313189 1.4745626 -6.5113416 3.4688969 -3.7438593 -6.7467 3.2057486 11.277139 -14.272867 5.621912 -5.9754515 0.046693996 -10.359881 8.581246 -6.2230444 -5.753636 13.508623 -9.202398 5.033491 -24.601849 7.1363916 -10.940102 -3.5349324 -8.265112 8.443221 6.214039 2.2748523 -2.7337499 -7.930076 4.1718388 0.79810625 15.733559 -3.9159036 -10.640715 -6.6474986 -3.04206 -3.0577874 2.8629968 -3.7442908 -0.043848537 7.2917686 -1.9231791 0.82258165 -6.0696263 17.945633 12.822803 1.9517155 -2.2702901 3.0075614 6.141084 -7.6823735 13.639659 -4.811026 -13.646009 -9.2801485 6.8161345 -6.990516 -4.987705 -6.383308 3.7344694 2.5039625 8.470863 -7.5364676 12.889982 -3.5672464 -8.897411 -3.204869 0.8880774 4.439074 -3.978504 18.659897 -0.96541965 1.8760107 11.562934 -7.8198614 -10.241137 7.8337255 -5.87099 1.5898932 10.945988 11.926059 2.6401296 -6.495985 9.449851 10.95886 7.980713 3.318762 6.917633 -0.81432813 6.4619837 -2.2916713 4.751023 1.1719664 2.133422 2.923107	(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid.
25246031	3.1172383 8.528685 -2.3471594 -17.346956 -6.996132 -6.448383 -7.6754894 9.526907 -6.572057 15.065739 16.928936 -9.371339 10.875751 6.5032434 6.717859 -13.449581 6.4554696 2.1129308 -24.07064 -10.758661 -0.9344418 -10.335025 -8.910928 -18.570969 -9.471843 -2.0563116 4.467916 30.807463 -10.199311 -12.461078 -3.3934393 -1.2876704 3.039544 3.8148165 19.175793 9.559464 -0.26640058 11.393493 0.09910993 -1.5897695 8.055762 -6.34894 -1.5407476 -16.292406 -15.800109 6.671087 1.9613334 2.5585732 -3.451253 9.112178 16.775745 -7.679743 16.590458 16.494572 12.339913 -7.0475764 -5.4721403 -6.2124295 -5.335729 -13.556406 9.257087 -12.665602 3.375017 22.340883 -7.1818933 7.7011585 7.191582 -8.928102 17.22538 -0.29096854 8.771466 9.447031 -21.563484 5.0771585 -7.377217 3.1301894 -14.752862 6.9523635 8.303571 -8.194627 -12.557826 -1.1162403 -6.0383625 6.230755 3.0943704 -0.38176185 5.455948 -1.5522671 16.017311 -4.048096 -3.3761191 5.060596 17.502478 1.4333116 -2.3399713 0.97575074 13.52653 -0.9226645 9.6719 -2.2551847 9.043559 -0.7794608 -13.747023 -9.539574 -11.745317 6.734121 -1.018162 -5.2416477 10.877237 11.221162 -9.114568 2.5798438 -22.27401 -3.4425676 -2.7620325 -6.2989883 -9.948077 5.327754 11.418299 22.001053 19.637592 2.1551511 11.893442 7.237458 5.146437 -31.782175 19.575567 20.418999 -2.2169015 17.536552 12.444611 -4.046925 -18.708492 13.630851 18.64074 -3.2362275 -1.138292 6.917085 35.99032 16.677053 -13.346275 -0.4105947 -3.6213868 13.469348 14.045129 -44.710705 -3.6437018 10.356869 -26.54699 4.570017 -8.753684 1.1647899 -28.362255 10.69992 8.376757 -2.1531053 12.512794 25.761637 31.627312 -12.303308 -27.554117 7.220342 -6.8065467 -18.535955 6.298384 -3.028957 4.964843 18.114197 -16.265245 7.0451665 11.24819 20.9772 -2.2323098 5.0680084 -12.0191145 -7.899724 25.328194 16.927094 -9.329785 -13.223904 0.048087627 1.4874312 -15.690111 -2.444657 15.397404 6.052382 -7.3517203 1.5818417 1.787118 3.9465997 1.6187387 26.709984 8.011081 -6.9781857 1.5286369 2.0127885 13.290713 1.7840269 2.26891 8.784157 -5.2697573 0.8570136 9.511585 11.694962 0.15461922 -2.9803667 5.0207434 -7.4096723 5.371542 3.1594913 -13.688704 4.981613 0.17424089 -17.587269 5.6561975 -3.5783253 6.416089 -0.9186311 19.05163 -2.1982863 -0.62618846 17.288342 -13.968407 9.669549 -25.309769 10.325738 -7.1434197 5.0521736 -2.2910151 5.161871 2.568186 6.9816384 -8.798524 -13.122001 7.7958016 1.7916574 10.392338 -10.845992 -9.862774 -14.959852 -0.38311854 8.432561 1.6657681 -9.695326 -0.3820309 7.570166 -0.25793356 0.5657602 -5.892877 16.468298 5.2947865 -1.6153715 2.7032576 0.4260983 3.4537394 -6.386431 9.625775 -14.325371 -5.1036334 -4.6736255 -2.3018894 -19.032345 -6.056638 -1.0488019 3.9377375 11.951216 6.0736175 6.946105 9.44399 -6.1279044 -9.11987 -3.997685 9.881282 5.575824 5.187032 17.048628 -0.93646795 -2.011301 9.692395 1.6934547 -17.710018 15.365352 -14.837064 -4.2877235 14.285251 -2.870153 -1.3147923 -4.966498 19.390718 13.88423 17.771193 7.922697 12.426496 3.5224566 1.601423 -12.635691 1.2428012 9.412008 5.7830424 6.0931716	2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate(2-) is dianion of 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate; major species at pH 7.3. It is a conjugate base of a 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate.
111026	-0.34900707 0.03054811 -0.3282078 -1.584398 0.08308056 -0.3189479 -1.0824947 -0.16769144 -2.0309227 0.14592399 1.7495143 -2.014833 0.7627222 0.4504961 0.021511506 -0.769613 -0.8107579 -1.3663539 -2.0541294 1.1494923 -2.2324324 -1.3409992 -0.7581792 -1.5869478 -1.3255497 -0.058332093 0.62212867 1.8307307 -0.59724 -1.8964272 1.5263506 -1.7632409 -1.5502387 2.234438 2.1895225 1.5266194 -0.54327154 1.2784903 -0.1091003 0.39094198 -0.042707726 -0.48812613 -1.3113636 -0.73900247 -0.78464824 -1.3867466 0.7295006 0.09236756 1.0271406 3.1222973 1.4706769 0.031750247 0.9730644 0.98736626 0.69922036 -0.47699565 1.8098785 0.7134462 -1.1162584 -1.0171056 -0.38923144 -1.6634917 2.1294525 2.9947796 -0.10643119 0.6547022 1.3146325 0.45262104 -0.617608 0.21173242 -1.2311621 0.8526535 -2.385655 -0.38592365 -0.77060026 0.2543314 -1.1365943 0.9389572 0.602844 1.6235037 -1.1322824 1.2879388 -0.65895313 2.469436 0.98664606 -1.7044151 0.53992754 -0.913679 3.1777515 0.12332785 -0.81448793 0.39979956 -0.36302996 0.6436112 0.47189635 1.8962376 -0.12152981 1.5534664 0.22727092 0.60747087 0.57642585 -0.57864517 -0.74623066 -0.06395096 -0.23028365 -0.098669395 -0.46762586 -0.1377402 -0.89717203 1.3614038 -1.2428157 -2.1762037 -2.651298 -0.46530694 0.21458635 -0.57756555 0.6429991 2.1666005 0.25551605 1.5843034 1.1771109 0.4745326 -0.1543742 0.7862084 1.2443664 -2.2991695 2.741298 1.3376343 0.1353851 1.1535962 2.9180145 -0.49644887 -2.2975132 2.4223366 0.22770742 -0.64217794 -0.5777786 0.07167317 2.7148714 0.4174825 -1.4301891 -0.6568716 -1.2896748 0.190771 0.87810427 -3.1592822 -0.29240105 0.90125996 -1.7632086 0.43362275 -1.0562932 -0.32494497 -2.7692451 1.8740933 0.55795425 -1.9594282 0.64923584 0.7954343 1.5529317 -1.3697768 -1.5302757 -0.18431842 -1.4877117 -1.9267102 1.1616251 0.31338468 1.5563967 2.314184 -1.3684728 -0.4792015 -0.16778885 2.3421957 0.107369035 0.919023 -1.2428942 -1.1026199 1.7032114 2.7612348 -2.6316135 -3.5631323 0.69998693 0.52233076 0.034970954 1.0217564 1.7429254 -0.16475846 -0.8332696 1.0802038 0.46525636 1.8327945 0.60649693 1.4988365 -0.8832018 -0.65132195 1.194948 -1.2091557 0.42557448 0.6891581 0.89272237 0.43557096 0.7500204 -0.5020618 1.2019734 1.8492097 -1.2595522 -0.27339327 0.29280162 0.6197042 0.37738883 0.5632896 -0.28777176 -0.5514526 0.3741827 -0.36513835 -0.061418988 1.5323658 -0.6158104 0.012575399 -0.59957147 -0.08384982 -0.22260243 -0.8759321 -0.99456096 0.32112604 -2.3124607 0.5268366 0.1074066 0.5887195 -1.0319638 1.5481777 -0.47854763 0.6160834 -1.0015552 -1.3232795 2.2818418 0.4151031 0.5794765 -0.24754465 0.08414917 0.123296365 -0.44712144 1.5925217 2.4525023 -0.7707677 0.66893274 0.31038392 -0.13028342 -0.88533145 -1.4072628 0.25414935 0.42150497 0.6077258 0.95985985 0.43943438 -0.7329821 -0.9030787 0.53887224 -0.16245519 -0.078878015 0.31065187 0.8009206 0.40996274 -1.4264779 -0.8042831 0.6608876 1.2754781 0.6951182 0.56726766 2.1028013 0.7745126 0.6810361 -2.2510087 -0.08018087 -0.34705776 1.3728328 -1.7253183 0.9111448 1.0550945 1.4687831 -0.21207345 -2.001244 0.124408096 -0.42594916 2.6377711 2.9110508 0.50982225 0.104832955 0.18251592 1.0562391 -0.13544157 2.4810333 0.58721113 1.7155198 -2.3942003 -1.0594077 -2.9213924 -1.2615933 0.6022446 -0.7577216 0.97201777	N-methylbutan-2-amine is a secondary aliphatic amine that is sec-butylamine substituted by a methyl group at the N atom. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a sec-butylamine.
70678960	8.460927 8.151782 0.021277122 -5.1076593 -7.177965 -10.478826 -6.7171335 -2.0807567 1.5368476 9.694027 12.7867155 -9.358107 -3.471689 13.22726 4.311556 -0.65236604 11.481358 -3.0577786 -14.2224 9.578181 -8.850967 -11.618295 -10.559956 -1.6812047 -12.363528 1.680835 1.029119 18.658358 -3.5700526 -5.2129173 2.7159944 -0.67797893 -4.693593 9.617927 16.42139 0.8541393 -2.7521353 7.0510683 -6.9235578 -0.5519837 -6.8146305 2.353154 13.757646 0.6237483 -4.805447 -2.348839 4.638082 -2.0723534 -6.2511477 7.3128858 9.577795 -3.7213314 7.403653 1.398339 1.9252801 9.997196 -2.7010138 11.206206 -3.7866118 -3.7710474 8.575217 -11.696728 -3.6195683 17.602764 -6.2482815 -2.6121385 5.166955 5.285059 4.1126714 -7.8884463 -5.61486 1.5210861 -8.179623 -1.8237405 3.2631145 -3.9654312 -5.90365 16.78381 6.567852 9.351982 -4.316644 -1.1084336 -0.71465033 11.806211 2.991999 -9.305854 2.476682 -4.8583837 17.150463 -5.2365956 5.3173633 -2.4105282 -7.089968 2.0243914 -4.480868 7.9406457 1.8963542 3.0298405 -7.5685797 -0.16468419 1.7664778 -8.348147 -10.623294 2.3708491 7.3453245 5.8350463 -9.656662 -9.755497 -4.6807904 10.919232 -13.519945 3.359546 4.5463924 -1.7835565 10.479415 -4.6451654 -3.062636 1.6151078 7.434385 13.007979 6.3030496 4.6670513 -5.6134725 -2.4330041 11.428554 -16.397644 13.080206 8.202827 -5.8876343 8.53178 4.74597 -0.6629838 -12.480908 4.5669365 11.102755 1.4692523 8.456962 1.5730479 12.596094 7.736803 -7.2644606 0.60691524 1.6977627 4.4315777 4.8498607 -8.791292 -9.403446 8.69954 -4.743291 -2.330017 -4.7669816 -2.3165781 -6.383947 2.8724864 6.765828 -0.090875566 3.5693712 6.033142 9.292522 -3.61487 -7.830852 2.4287124 -6.7195907 -2.7301908 -10.516247 -2.0868027 13.864729 2.446155 -8.160771 -4.464323 0.7811935 9.459322 1.8539033 0.10259265 -5.51171 -1.8580151 3.369963 10.914541 -4.8808155 -1.4384893 -5.374997 9.562186 -9.917648 2.032418 6.561753 3.092447 -2.6953568 0.565971 4.5304275 5.055591 9.583177 9.324703 6.1360974 -6.453729 5.4201794 1.0542688 10.549956 0.41924816 3.51923 4.51621 4.4230065 2.117845 7.491393 10.230058 7.8402877 5.662623 5.841467 -0.66997916 5.2047725 8.489731 0.39227796 -4.7290287 -8.7565775 -8.255431 2.0284114 3.1656356 1.8755156 -6.041734 -0.84878767 2.2466996 2.9505079 -6.2474766 -5.51514 1.2371477 -1.8093194 -9.534343 -6.493058 4.1115165 0.5666988 10.904969 0.4160998 2.6329334 5.506559 -0.4238052 4.6982946 1.5177476 5.2834506 0.43261427 -6.55769 -12.165124 -7.022363 -1.845043 -4.422205 1.5907485 -4.8050103 0.8422711 -1.604846 3.0159044 -6.9181523 -5.013649 3.755125 1.8996942 -0.90228343 4.651328 -0.44372478 7.450344 5.5619354 -4.469109 0.31713474 2.5644183 -7.31636 0.8420825 -4.30936 0.89749116 -2.9057763 -5.3442264 3.941295 -0.18161187 7.273512 -0.6077871 0.036996424 -4.9200926 -6.797666 11.013499 12.6461735 1.6636951 0.60597324 0.8302777 -0.04766232 -7.7287807 -13.174372 -3.1863718 -3.3525152 5.5594006 5.2860823 -8.385248 -11.768868 -3.2004497 13.441582 6.1897397 8.635629 -4.2545576 18.4192 -0.9227394 -4.6925077 -15.225489 -1.2866435 -3.753689 4.0993257 7.1338434	Eurysterol B(1-) is an organosulfonate oxoanion obtained by the deprotonation of the sulfate group of eurysterol B hydrogen sulfate. It is a conjugate base of a eurysterol B sulfonic acid.
87251	-1.1269567 0.26321396 -0.6666752 0.86262393 0.1844795 -0.04198503 0.45027414 -0.016506538 -0.8847375 0.90150917 0.9279709 -1.5256739 0.47773793 1.4457451 0.62450475 -0.60936147 0.27910993 -0.61742157 -2.4859428 1.1979128 -1.6697813 0.16031353 -0.4641348 -1.071174 -0.59691757 1.155252 -0.93526244 0.49773175 -0.7981745 -0.9624796 -1.1522171 0.05005437 0.5878918 2.0366616 1.0123831 -0.13547257 -1.2773154 1.1415159 1.3674613 0.32388866 0.06337002 -0.825334 -1.3957877 0.4057278 -1.6088152 -0.3278207 0.54675794 -0.16658415 -0.67051697 0.64149284 0.4230482 0.2381012 1.0391237 0.87807107 1.2284641 0.71500987 -0.040885102 0.05038077 -0.68371224 -0.9678221 -0.072638795 -0.46368992 0.83536255 0.7420428 -0.90682113 0.6180046 -0.18329176 0.37668046 -0.40797162 0.21964978 0.55462706 0.68101424 -1.5482234 -0.09103856 -0.5746085 -0.64884907 -1.0432712 -0.21081723 0.74980253 0.65344584 0.25780877 -0.18996704 -0.3919772 1.7315556 0.17474607 -0.122300774 0.1881947 0.5165454 0.5903373 0.36731157 -0.7940483 -0.10299502 -0.38827974 0.401143 -0.8663735 -0.30744183 1.4959005 -0.6413064 0.31564832 0.5225522 0.9050107 0.13237092 -0.28017706 0.6533609 -0.028994948 0.0452186 0.9985384 0.44051558 0.65999854 1.0174478 -1.322645 0.9527716 -0.70204234 -0.5684634 -1.2961528 0.41532987 -0.018635515 -0.8297816 0.776701 0.67521256 0.81866217 -0.12781397 -1.1247665 -1.1912947 0.17510542 -0.8209175 1.6237245 0.05727141 -0.15187493 1.1565127 0.79595584 -1.3786261 -0.05468829 0.5147014 0.31982148 -0.33759665 0.58313656 -0.55657804 1.0930512 0.30482617 -1.0810363 0.3827133 1.493843 1.457707 2.2391865 0.036521018 -0.84919983 1.0014254 -1.3859937 -0.20620275 0.0246467 -0.81358546 -1.1626034 0.2532946 -0.65475655 -0.049039155 0.1761789 0.50513476 0.96745896 -0.27513704 0.050877348 0.84435457 -0.81008583 0.13490804 1.1590014 -0.44594365 0.98766696 1.179613 -0.013428032 -0.13133848 0.089439556 0.8171905 0.4745444 -0.14189792 1.1709359 -0.4087815 1.9549665 0.26199862 0.035788544 -0.46839088 0.09030455 0.67617583 -0.17210615 -1.2116989 1.106483 0.44225574 -1.8696854 -0.037335232 1.6337365 0.23420054 2.4847379 1.6964908 0.47659862 -0.83431756 -0.66649044 0.51521987 -0.24972641 0.5201669 1.0393083 -0.5974088 -0.97949237 -0.5709624 1.1543901 0.53948104 -0.61030865 -0.4818925 -0.9900925 -0.5461114 0.55666125 0.7183329 -0.843915 1.6670725 0.47020587 0.32662982 1.2308136 0.92410517 -0.6326854 1.226946 0.4657604 -0.2698444 -0.27275535 -0.6477039 -0.23268472 0.28399324 -1.8734 -0.9000053 0.23611903 -1.2972198 -0.37269548 0.5231125 -0.21540676 1.9289793 -0.14040919 -0.8343798 0.55413723 0.60660386 0.25245482 0.040745743 0.089659534 -0.22685099 0.41048965 -0.71951395 0.19419529 -0.55430764 -0.9247664 0.0066930354 1.1263237 -0.69070315 -0.65032834 0.45731983 -0.33937013 1.0136192 0.42209312 1.7050896 -0.26466662 0.80678874 0.98169506 -1.8420544 -0.27555302 -0.5114849 -0.03709328 -0.37467155 -0.83712023 -0.29014057 0.3589388 -0.264794 1.5188277 0.41856322 1.2119122 0.5148164 -0.56705475 0.19300973 1.1082008 1.1986916 0.52853376 -0.5574245 0.34419107 0.8822384 1.1312844 -1.168784 -1.1986995 -0.9556463 -1.6508019 0.29620183 2.0994883 -0.26886213 0.22732818 0.22840187 0.83572453 0.2565817 1.8639733 -0.71561515 0.44028938 -0.78657985 0.31570882 -0.17848976 -0.06635517 0.9793766 0.60067123 -0.35192356	Methanesulfinic acid is an organosulfinic acid that is methane in which one of the hydrogens has been replaced by a sulfino group. It is a conjugate acid of a methanesulfinate.
71714410	-1.3651711 2.2110467 -0.6200571 -3.3053155 3.8766916 -4.75353 -5.860699 0.36227125 -3.369492 0.6533607 6.3999467 -5.713311 -0.38101754 6.0076985 1.2508868 -1.8493279 -0.6760001 -0.43844983 -12.774724 4.1550064 -4.505031 -6.0150676 -0.8338116 -4.975006 -2.129724 3.2888575 -1.5684694 8.291469 -0.9388187 -6.512006 -2.595941 -4.9905686 3.3629847 4.219153 1.6338671 6.7551575 0.33104247 7.2253523 0.5470108 2.354235 -4.6942167 -1.9025593 -0.023404162 -3.307077 -4.231475 0.21966106 6.3276024 -5.543251 0.10991537 1.7432839 4.7640944 -0.52563894 7.267131 0.87737745 3.439548 0.51874477 -1.5321074 -2.0958996 -4.5074754 -2.4665155 0.023290277 -1.4497236 1.6006733 4.0012813 -0.8447773 1.7567748 1.5401193 0.2721755 0.13118082 -0.9480773 1.9085944 4.233253 -1.3391354 0.5413062 -1.2832847 0.12639067 -3.7323868 4.2781796 4.843238 6.37625 0.99871206 -3.039015 -1.1208359 -0.12285961 -0.28316274 -1.2420056 0.7709613 2.6030314 7.6248007 0.5550681 -3.695595 -2.569384 2.5659242 0.7444208 -0.55120516 4.3020234 0.13939512 1.974671 -3.108326 1.7192446 1.7982008 -1.6954211 -3.9462957 -2.5639849 -3.427025 1.5426768 -0.73244804 -3.8756485 3.274418 4.9141088 -4.223087 -4.00263 -6.15599 -3.0053442 5.5920434 1.571303 2.4624898 2.7547545 -1.2715185 3.7622888 5.7948327 -4.070042 -4.9488463 -0.4569261 1.9935178 -10.168463 6.6268387 6.8520336 -0.51970196 2.8409483 4.249495 -3.920204 -6.543354 3.5305288 5.3991184 5.5535808 1.0926933 -1.7307788 7.714092 2.2566876 -2.9794369 1.4983547 0.91119313 1.4568642 8.487753 -9.310003 -1.7030319 5.191248 -4.8501234 1.0829884 5.469065 -2.0290155 -9.341584 0.39316797 -0.56690955 2.9018762 4.8838286 1.6333994 4.0353446 -2.5785015 -3.200123 2.8565705 -5.056225 -4.113971 5.075478 -4.7856746 7.393584 6.470898 -2.3852549 2.0558355 2.4043615 3.7741122 5.4184093 0.24197386 3.2057977 -2.2566633 8.029426 -0.124236435 -5.098373 -3.4816792 4.4372616 1.8067771 -5.2501593 -5.2450137 5.389101 0.9563184 -7.5149097 4.2943144 -1.9138635 1.7813826 9.682453 4.75904 -0.5861095 -1.6189718 -3.1531456 -0.64666045 1.273442 0.43090403 -0.24250521 -1.5432996 -0.47095287 -5.4134655 2.5926754 1.4936932 2.6256084 0.61282897 -1.4981041 -1.1230804 3.8980427 1.5155011 -4.3240724 4.0347214 1.4117489 -1.3188899 2.9660096 0.4021796 -3.4623523 1.5054138 1.0697148 -1.0992646 3.1068556 -2.9049785 -5.3767204 -0.59737265 -5.763437 -2.422658 1.6703385 -3.778083 1.8971007 -2.028552 4.7882113 5.9572062 0.30509534 -2.6137497 0.7673243 0.8770023 3.3052244 -0.122114584 -3.6547508 1.6533655 -0.059744835 -2.6366844 0.10852699 0.9724713 0.5732133 -1.320673 2.8185344 2.4711697 -3.1469886 0.9713279 1.427779 5.8952694 3.169492 -0.76886547 -3.25384 -2.655301 3.3921883 -1.5281584 -0.6105903 -5.8493915 2.1124055 -2.8803325 -2.2370875 0.5065959 -0.22198044 0.23597592 0.11928401 -1.6390955 2.5450284 1.4424202 -0.6752835 -1.6936466 4.2333593 6.5026646 9.389191 -1.2792976 1.7302992 2.4600167 -1.5898628 -2.4510186 -5.7721868 -4.993185 -3.8264966 2.4919946 3.1944413 0.41285244 4.903908 -1.3597877 3.0419075 -1.1009442 5.331068 4.790195 4.5200334 -5.0910363 4.9202676 -3.9020576 -1.7645502 5.871158 3.5019062 3.6576598	2,4-D choline is a quaternary ammonium salt resulting from the reaction of 2,4-D with choline. It is a post-emergence herbicide used for selective control of broadleaf weeds. It has a role as a phenoxy herbicide, a synthetic auxin and an agrochemical. It contains a (2,4-dichlorophenoxy)acetate.
6215	2.665988 7.0000243 -2.0211549 -1.0876005 -5.706777 -8.553092 -6.7458706 -0.906731 4.8458943 11.75701 9.442488 -6.5257792 -5.133115 11.70218 4.2405653 -0.64115745 15.571191 -3.5014496 -17.404644 6.821455 -6.102773 -18.258877 -8.353216 3.2521305 -8.728738 2.6117108 0.17209917 13.142753 1.7306418 -10.341329 -0.70492643 -0.71765256 -0.43804803 9.6885605 9.699771 1.5946392 -0.31082654 8.396902 -6.4792347 -2.53908 -5.9503865 5.9032187 13.269496 -7.952069 -3.1593122 -3.1788864 0.49055898 -1.5829685 -2.677671 5.2950416 8.667346 -6.1249933 9.472234 -0.32879272 3.2146444 10.754267 -2.1087873 4.993619 -3.6433442 -2.740487 12.910573 -6.0987754 -3.8156106 11.967024 -5.339098 -4.823792 6.6733036 8.045624 1.386341 -3.3497627 -7.734549 2.6649938 -10.563085 2.2907078 5.46575 -5.190918 -0.36106068 8.678338 5.075101 4.849315 -0.85002744 -2.7549098 -1.4290797 8.140877 2.522973 -8.485444 7.3160405 -3.0932224 11.899546 -2.7685583 4.1507177 -2.291529 -1.9045495 0.039872203 -3.2288768 7.683044 4.0698214 2.8973017 -6.9036565 -5.200479 1.696228 -9.735388 -8.0317135 -1.5036256 8.688184 6.663609 -4.631619 -7.1825857 -5.044656 10.650567 -12.348974 3.7311196 5.8007636 -2.5408082 10.645357 -5.6023326 -2.7692869 -1.6550511 5.9195085 7.636879 5.0454106 1.1728144 -7.7994394 -2.06436 10.005112 -13.411139 10.770434 6.5536413 -5.133896 11.517262 3.3905878 4.014912 -11.657689 5.128257 14.636962 5.9613266 5.7158046 1.986769 9.404628 9.636549 -4.810648 0.06181086 0.7957226 4.910002 6.19778 -9.019411 -9.651738 4.642245 -6.2499976 -2.3491833 -1.4868256 -5.019003 -9.163555 2.2364635 2.8439233 -1.7992548 10.013913 6.60633 5.786437 -4.389589 -4.5664124 0.9562691 -6.474331 -3.5299425 -9.639474 -1.1638366 15.546288 2.463457 -15.309629 -4.9595194 2.467556 6.621895 4.479719 0.11642503 -0.35161635 -6.440564 5.891541 8.975362 -2.105642 4.3275094 -3.7224708 5.801408 -11.254034 -1.1405954 5.781586 2.1606293 -11.638621 5.828431 5.112378 2.3461406 10.387098 5.355361 2.5102549 -6.0812993 6.0493984 -0.15508974 12.921797 0.45869595 0.3880488 4.701472 1.8332684 -0.31441623 2.8722126 9.326761 4.3752613 4.837904 6.0870194 -2.4062114 5.78303 7.566688 -0.44968277 4.383432 -5.3598266 -8.314657 5.697081 1.3085144 -2.61724 2.1739886 -1.5728462 0.35479316 4.2094045 -10.129469 -4.4901896 -0.47419572 -2.707049 -8.806486 -0.8535707 3.1409543 4.5751553 4.9015965 3.83743 7.583801 4.2215934 -4.478751 0.46498778 3.9108274 3.3615038 0.57786345 -5.1429834 -13.88827 -3.6913707 2.0656977 -8.618114 6.1710243 -5.904818 -6.861697 0.8645445 5.0264134 -6.8095217 -8.826788 3.356701 2.665043 -3.857315 2.2761164 0.05635217 7.833403 4.934134 -2.1427636 2.2659893 1.0609237 -8.360326 -0.26834822 -3.537004 3.8104153 -4.005012 -7.684399 2.1325877 -3.1650481 2.5222886 -5.3605494 2.5823543 0.0006383676 -4.706227 7.554469 14.649651 0.08601233 -1.3144273 3.0835066 -1.6380792 -4.5431886 -10.712255 -2.8027322 -0.38884813 6.0795774 2.7349505 -6.050585 -13.713737 1.3755798 9.530525 5.6841574 4.4844847 -2.9817717 18.833214 3.0024855 -4.4461293 -14.122858 6.116761 -0.6182952 4.371989 8.261515	Fluocinolone acetonide is a fluorinated steroid that is flunisolide in which the hydrogen at position 9 is replaced by fluorine. A corticosteroid with glucocorticoid activity, it is used (both as the anhydrous form and as the dihydrate) in creams, gels and ointments for the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a cyclic ketal, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, an organic heteropentacyclic compound and a primary alpha-hydroxy ketone.
14278030	-2.1860812 2.565779 -2.3079803 -1.9243853 0.34752327 -6.0985947 -3.1115873 3.03196 -1.244514 1.3132724 3.9756355 -4.841062 0.6413582 5.8020883 4.432318 -0.06399459 3.6698353 0.78152317 -6.9991746 3.492854 -3.1518943 -3.5316005 0.8918088 -5.200538 2.5225215 -0.85512036 -0.32335553 5.1052074 -2.4501956 -2.27553 -1.3821192 -1.4217142 3.5824351 3.0496647 -0.33485052 3.562168 1.2248523 1.9685436 0.7665075 0.41506147 -1.8354756 2.5284295 0.577159 -4.150259 0.2516263 -0.6740713 5.7360497 -1.8295091 -0.15293914 4.2451334 4.038065 0.27142042 1.963689 3.2201211 -1.3388996 -0.0699957 -4.776804 -3.5488524 -1.9162767 -0.71215224 -1.1517901 -1.0399762 -1.0362068 0.58688694 -2.4103017 0.73157823 0.2571634 0.9654621 -1.6308025 2.950458 2.2650132 0.30584496 -0.63749933 0.49991494 -2.0831146 -3.318886 -3.9844315 4.6343064 5.146897 5.2737274 1.4678137 -3.772356 -0.17693843 -0.5279295 -0.21383381 -1.1331341 -0.53904974 -1.0745448 4.727757 -1.1032246 -0.74137384 -4.5826955 -0.288625 1.5749531 1.543524 0.9636421 0.8969161 -0.76419526 -5.78971 -0.2880072 -0.95160794 -3.7145326 -5.152152 -1.6917614 3.3636532 0.01639837 -0.76110333 -2.9197154 1.1883765 -0.9154144 -2.020639 -2.2896934 -2.7239592 -1.0336906 5.4366236 -3.3860514 2.9097269 0.2875881 1.1231384 5.2160296 1.5677805 -0.45557535 -4.475121 -1.3406037 5.6337585 -3.2934296 2.8464708 4.3946943 -1.8314174 1.2560601 2.731293 1.9567094 -6.206683 -0.34317428 5.798289 3.6944122 -2.7065496 -3.9108725 2.7948883 4.641737 -2.5300782 -1.0448331 -0.7767324 3.0975168 6.869804 -5.1834617 -1.4794514 0.7552372 -4.5798016 1.7173593 6.2424 -3.2232723 -8.987474 1.931796 -1.153254 1.4742355 4.5579553 0.5327294 -0.15270367 -5.1393642 -1.4104221 -0.5407378 -1.1029423 -2.520704 4.565939 -3.0247736 7.7306724 2.6344883 -3.1433878 -3.4207778 -0.48733893 -0.008159995 4.863769 -0.88612235 1.5513467 -1.11717 3.2615047 0.68878067 -3.370535 1.1758786 5.2892537 -2.3482301 -5.9241934 -1.3576119 2.5004156 -1.0036352 -4.819815 1.5103843 -1.3156022 0.993867 5.7032743 -1.43325 0.50259846 -0.29490474 -5.346867 -0.48309737 4.1072235 -0.80434835 -1.5504853 -2.0036778 -0.15452328 -6.650686 1.2717174 2.5270755 -0.85923314 0.6959709 1.2370167 -1.5278496 5.153924 2.1056848 -1.2298415 5.192751 0.30706817 -0.31443322 4.172831 0.43392235 -2.6846905 1.6892512 0.5471785 -2.9301777 1.3824941 -4.5022497 -4.9376698 -1.5581763 -5.0885067 -0.35794628 3.7378566 -0.018417582 0.7107324 -2.8302069 2.6309028 6.561861 0.8092075 -1.6765407 -2.7747493 0.15997833 -1.4847199 0.5067515 -0.025699496 -1.7726974 0.8086663 -3.3774266 -2.8242745 0.60854805 0.06918827 -2.6519773 2.4491498 0.5149391 -2.8747644 1.562714 2.8861585 4.1899157 1.8358481 0.34569246 -3.1713743 -0.09491667 2.2300153 -3.9440262 1.29542 -4.471155 -0.3996436 -3.2716627 -4.403562 2.5960183 -5.4245443 -0.3743878 -0.24715687 0.6472555 0.96558994 2.5986147 2.2991927 -1.0826666 0.5230916 7.699451 6.478314 -2.4731858 2.246712 3.884798 0.48561502 -0.28434104 -5.6413984 -4.771261 -2.0328631 3.7357626 3.015502 -4.037396 3.0083694 -0.16144764 3.7767806 0.42573997 1.7334579 0.5168153 4.5592613 -1.5442668 0.9222001 -2.9817765 2.383211 -1.6092805 2.5882118 3.2260673	1,4-dihydroxy-6-naphthoic acid is a naphthalenediol that is naphthalene-1,4-diol bering a carboxy substituent at position 6. It is a monocarboxylic acid, a member of naphthalenediols and a naphthohydroquinone. It is a conjugate acid of a 1,4-dihydroxy-6-naphthoate.
24848344	4.052576 4.3220806 -2.3939984 -0.7477681 -0.13784036 -0.3515932 -3.8570051 0.31465295 -2.9860666 3.1246018 3.4326963 -3.3710947 2.0243855 4.2300887 1.4646139 -0.9612663 2.2890959 0.54132724 -3.9431264 2.8889527 -3.3618307 -1.5956542 -3.34806 -2.3459487 -2.7522979 1.9755332 -1.9506578 4.710008 -1.0414004 -2.5412092 0.55773854 -0.20297751 1.6787599 3.8787003 4.1802487 -0.027896855 -0.52367365 1.3034108 0.28012425 -0.18916823 -2.9291143 -1.756333 2.379558 -0.24747922 -0.5052488 0.178786 4.1411657 -3.1274524 -1.419412 0.537152 2.2809713 -1.4019651 2.2755435 1.3643018 0.06641883 1.6581858 0.5663731 -0.4322525 -2.1899598 -1.5556777 -0.06715068 -2.1414196 0.06640903 3.7957153 -0.051238805 1.458684 -1.0875415 0.5005557 -0.7827392 0.3482378 0.060606062 1.8227367 -2.6215956 -2.6498933 0.32216316 -1.4804361 -1.5536318 4.6594152 4.5280366 3.4413846 -0.9389172 -1.5280938 -0.049211822 4.46914 0.33339322 -2.1423576 0.96424496 -1.5233289 7.207553 -2.2579403 0.028438553 -2.0617456 -1.7084404 -0.2839568 -1.2264042 3.2179706 -0.09749486 -1.4856946 -0.073057175 0.18741983 2.801932 -4.962524 -4.1858854 -0.5429122 2.0037847 0.70684195 0.36953872 -1.4428241 -1.1877576 2.9759865 -2.2605746 0.095430665 -1.071187 -0.34963778 3.3485367 -1.0933148 1.110865 -0.57198083 2.5694134 3.7738385 2.7580333 -1.0914247 -2.6880925 -0.22238831 3.2298663 -5.155155 5.7053304 2.141941 -0.37903312 3.6481228 3.99802 -0.8985682 -5.0481358 2.304669 5.1452556 0.42820615 2.2521245 0.26333544 2.8397903 2.2825162 -2.6112015 1.0267854 0.7834462 2.3144612 1.1943824 -1.6044586 -2.647927 4.308428 -2.8763413 2.0349793 0.61360866 -0.6270999 -4.432249 0.22993289 -1.5499938 -1.3662661 4.22327 1.7209092 0.7156889 -2.6397343 -1.3145589 0.36495766 -4.903308 -1.7452649 0.05975917 -3.4303832 4.132744 2.9907422 0.21773148 -0.28170586 -1.4397091 1.011033 1.8161709 0.5266121 0.4485506 -0.18389274 0.47962922 1.8025745 -1.652629 -0.72641206 1.5069664 0.4150296 -1.2411733 -2.9143915 3.3825023 -0.9839843 -1.4912697 1.2755365 1.0562863 1.2348999 4.260998 4.0499587 1.2106259 -0.18289568 -1.8209136 0.2588554 1.2795744 -1.0326478 1.019873 -0.08257912 2.6674752 -3.3154643 3.9751987 2.1101754 0.7364269 1.2773956 -0.53786147 -0.9574149 0.8256187 2.775565 -1.5377622 3.1882672 2.482451 0.53864765 3.0004148 1.7079873 -0.27389362 0.15085721 -0.6627396 0.31651562 3.6402795 -4.755605 -1.4804593 0.17139286 -4.1477547 -1.9084957 1.0481067 -3.8020887 -0.295966 -0.5125363 0.432572 1.3813888 2.6455777 -0.93188816 2.0297806 1.2529128 0.87016314 1.266549 1.9603846 0.37008703 0.26524878 -4.649681 -1.2052419 1.3673583 -2.054873 -0.38426605 2.1865835 1.6027441 -1.054074 1.082427 0.88623846 2.411814 3.2159307 2.4389634 -0.49072307 0.9540117 2.7666214 -3.260575 0.66537535 -3.1359706 -0.30899483 0.36514616 -3.6097093 -0.47354865 -2.1886709 -1.0434556 0.11228977 -0.057508916 3.7520561 3.7862854 -0.31629455 -0.17491779 0.19450599 3.6172404 3.2088888 -4.422357 1.5573628 0.73113465 -1.2032819 -2.8210838 -3.1481721 -3.8029726 -2.8705518 2.097405 3.5986571 -3.3862097 -0.8418297 0.23618197 2.0082202 0.4332426 2.3721204 -0.86814564 3.4049897 -2.6632552 0.55051196 -4.54432 0.50801015 0.52384347 -0.27099013 -0.2642432	Pramipexole(2+) is an ammonium ion resulting from the protonation of two most basic nitrogens of pramipexole. It is a conjugate acid of a pramipexole.
86289909	4.675853 14.407781 4.9937897 -4.048145 0.523261 -17.48333 -1.511651 5.3517776 4.95516 4.930408 8.090311 -6.532653 -4.228844 4.0204473 0.77854556 -4.5578218 4.255028 -0.86558735 -19.461576 7.7815003 -10.464838 -11.484701 -6.0046215 -6.777311 -10.091279 2.860639 1.1469818 8.421176 -3.9862401 -8.701468 -0.95633364 -4.2337794 -1.3295761 8.855944 15.298209 3.0779102 -0.82184887 11.438874 0.31006527 3.7469597 -10.723385 -0.030562341 -3.4205687 -7.1419983 -9.812698 2.2466364 1.810425 4.0116954 -3.1055331 10.152977 14.152025 -0.331088 9.424924 3.8384385 13.731099 -3.4338908 -0.24356714 1.4333326 -8.327133 -4.290501 4.0031047 -10.316591 3.55185 10.843751 -1.3397987 2.7443075 5.0283365 0.3951621 5.6802287 -3.6826224 0.7477236 5.403118 -12.649933 4.681948 -1.823141 -1.7252359 -14.477538 8.955615 1.8996487 4.01699 -6.2272224 -7.9685335 -3.9401715 2.7068758 1.930616 -0.8303003 10.183971 7.112168 11.7995 -4.7091007 0.2506019 0.7788421 2.089364 0.8545371 -4.092101 0.7896582 13.121865 -0.7810772 6.434979 -0.69218427 9.877994 3.1941833 -10.377967 -2.6385255 -3.2229598 -0.23721229 0.80268973 -2.763591 2.7811127 9.09583 -9.136877 -0.36785772 -3.833128 -0.17123032 9.816631 0.04394889 -3.8142266 2.065044 10.200139 5.268058 13.123325 0.018943474 -14.026774 -2.573175 5.6764464 -18.14745 15.9750595 13.498693 -3.4270637 11.695415 6.944759 1.4971229 -10.872592 11.904753 18.104994 2.962856 7.545539 -0.67889047 16.950216 10.065513 -4.3648043 -0.9173715 -1.5822389 4.54306 19.107533 -12.965773 -2.874155 16.092197 -10.735229 3.1686811 8.836317 4.761935 -13.486541 -0.7412436 -0.5611949 5.063852 15.654866 13.223046 18.806503 -5.4194927 -16.08326 3.943629 -10.30312 -4.583206 6.3645782 -6.0982685 20.464846 6.9192443 -14.923152 3.4415424 10.950427 14.355872 3.9258356 -0.33196056 -2.7754648 -1.2060027 15.783333 10.167538 -0.8024411 -6.0497656 -4.234198 2.4054155 -9.170037 0.35376593 3.263135 -1.2397645 2.1824424 -1.831892 3.5208256 1.9643407 4.863101 14.302142 3.9245331 1.7692428 -2.4320602 1.5281456 5.624991 3.6216044 -2.8514042 0.74520844 -7.1489224 -3.1188116 6.8555427 12.0508995 5.382321 2.5938272 0.3572285 3.033892 4.8630133 11.475652 -1.810816 -2.5911098 -2.8809302 -3.2449155 -4.1806374 3.8494787 -3.4410512 -0.01931405 12.74915 -2.146456 -4.6978693 -0.10415316 -4.98035 8.977045 -10.785817 -6.8558984 -6.007134 1.939412 -1.2739946 1.0192425 3.1934404 6.190506 -2.1897688 -3.9970777 1.451793 1.0580397 15.839299 -3.7433827 -7.930516 -3.4437366 0.2973978 0.89417595 1.2584188 -4.062366 9.898805 -0.49047235 0.039107293 -1.8800249 -0.3129272 0.71028084 5.33923 0.82863504 -2.8564816 1.1852399 5.3525586 4.752138 2.4977725 -11.877019 -4.124283 1.3457942 0.21874923 -4.638062 2.5295591 -3.9562335 8.24098 -1.8967304 1.4931774 -0.005682826 7.917594 -4.5934067 -0.9549994 2.0837765 6.142767 -1.9325006 13.246648 13.749177 -1.8139188 -11.92313 6.255929 3.9616482 3.26406 -5.0613346 -4.8554125 -0.8881706 10.611261 -3.626403 0.94673616 -9.52846 5.8545856 0.99694943 9.224586 -0.96646136 13.875587 -4.6760225 5.023921 -11.941198 -3.7517612 0.31716895 6.9038014 6.493222	1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate).
5802	-2.7712781 1.4757744 -2.3319407 1.06598 -0.19202974 -2.7691143 0.14251956 2.9783509 1.8097019 -1.4355936 -0.62553376 -2.1280563 1.0511317 5.498394 0.74837035 0.7530998 1.2294462 1.5083637 -6.6449156 1.9224341 -3.043025 -1.9449142 -0.24871212 -2.272761 -0.99097 -1.4708941 -1.2898618 2.8717947 -0.27021384 -1.0762917 -0.9230393 -1.5370374 3.0677514 1.9149133 2.4887545 2.438674 0.056171242 0.7325841 -0.6709134 -0.54205817 2.0066905 -1.320382 -2.0399418 -2.8989644 -1.1398408 -0.62938654 2.0064454 0.82040274 0.77255684 0.8653537 2.3477304 -0.8743377 1.4924189 3.179908 -0.7430797 -2.8498452 -0.6053769 -3.2741108 -2.073414 -0.48512828 -2.6321614 2.3138134 0.75541496 -0.6487493 -1.65582 1.4488277 -0.5270432 1.6057017 -0.44355297 1.0998458 0.8926894 1.0369028 -0.72859555 -0.9125823 -1.0406013 -1.0510299 -1.4559988 1.1978462 4.144824 3.129208 0.1798689 -2.0661213 1.1491554 1.8438494 -1.6396854 -0.7757265 2.4516094 0.4961214 1.7469482 -1.9478756 -0.8142483 -0.21377039 -0.15048462 -0.0708393 -1.4061289 2.08134 -0.44772333 -0.9868388 -1.5511448 -0.1488182 -1.4512987 -0.566636 -3.964324 -1.8331455 3.3125224 -1.0804286 2.1590796 -0.6967728 -0.77644956 1.7016375 -1.3161197 -3.177277 -1.13154 -0.7857959 3.203759 -1.1067404 2.2575834 -0.4350865 2.5863793 3.1095333 1.53637 -0.9038607 -5.172874 -1.7878526 2.6857808 -2.0536706 3.6826534 0.8938534 0.5901086 3.733197 3.5217094 -1.8465059 -4.9605346 1.402996 5.810827 1.5450145 2.4504256 -2.2220635 3.0063646 5.6816115 -0.67845696 -2.025151 0.21021755 3.9515696 4.7230515 0.28018957 -0.5587187 2.925676 -3.3346334 -0.2887852 1.85016 0.720023 -9.306433 -0.93630284 0.0065478757 -1.6970614 4.7670813 -1.3139491 -0.50609124 -2.6965258 0.37860057 1.351307 -4.283937 -1.6033859 2.0507565 -4.236401 2.9689395 1.4295979 -0.877949 -1.5527875 -0.9135194 -0.27513567 3.2733817 -3.9786735 2.7273092 -1.8255707 1.0248296 0.46216583 0.38103184 1.7751951 2.0863283 -0.88359386 -0.18872584 -0.86284596 3.5303938 -3.3143244 -2.2383647 2.317092 0.106262915 -1.6093266 4.842746 1.1113873 0.31494007 -0.74601203 -3.8019764 1.3151037 1.7683542 -1.9653672 -2.0383008 -1.2614521 0.8692913 -5.1731753 3.623539 0.98583704 0.5140439 1.8084852 0.29455414 -2.035326 1.8124369 1.8822732 -0.35488254 4.2331624 1.0743684 1.8694187 4.545194 -0.23147495 -0.1464398 1.2873843 -1.883272 -0.9042789 0.7010952 -4.438376 -1.5400378 -0.60250634 -3.4202461 -1.7674772 1.4836311 -4.155201 1.7400572 -3.807939 -0.5250285 1.5655346 1.076562 0.9833473 -0.9771911 -1.5329952 0.43161738 0.33453143 1.7497894 0.29621673 1.900605 -5.0648127 -2.7699132 -0.2088133 1.2101488 -1.1792493 2.3560464 0.76449 -0.3862821 1.8986025 2.640631 1.819001 1.1442027 1.6812423 -2.8957708 0.92033297 1.6600288 -5.5988507 1.5946162 -0.86534846 -0.58276474 -1.4493383 -2.7095504 0.77189696 -4.0156875 0.349054 0.47671518 0.4345867 0.7069599 -0.11508459 2.3241894 -0.5312376 -0.3452165 4.5770173 3.6890337 -0.7686937 2.6245253 1.0444676 -0.75938445 -2.6728358 -2.7575908 -3.3840714 -4.237599 1.1221688 2.0361202 -3.294122 -0.7964869 -0.09570506 2.460377 -0.93325365 0.093618214 -0.35548773 4.4724135 -2.9039783 0.74082774 -1.0660114 0.5423397 0.048260015 1.6306508 0.52378553	5-bromouracil is a pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position. Used mainly as an experimental mutagen. It has a role as a mutagen. It is a member of pyrimidines and a nucleobase analogue. It derives from a uracil.
22469	-1.1525675 5.0056424 -2.968933 -1.9861411 -2.8079667 -5.9707527 -4.33031 2.0330632 -3.5989747 3.0973694 4.3116007 -4.1269217 2.260696 4.0378304 3.8873413 -2.7497113 2.3553169 0.48161864 -6.575537 3.262429 -4.2356462 -2.2726994 -1.1232657 -5.6637664 0.0843589 -0.06997879 -1.344237 7.362364 -0.83091265 -6.193001 -1.1724076 -0.8100365 1.6201117 3.4147124 1.019531 3.3556247 0.93305624 3.2818782 1.5707339 0.090001054 -1.3376589 2.8723786 2.6413085 -5.797872 -1.0361493 -2.2632809 5.571435 -3.6268735 -0.6834759 2.5954654 6.1438355 -1.8136463 2.975986 3.7790565 0.044399455 0.54771924 -2.876185 -4.706229 -3.089615 -0.1590218 -1.490359 0.94085085 -0.66103995 2.8300745 -3.6181386 3.9085362 0.42990753 -1.1502708 -1.6450866 3.0370953 1.3798733 3.7300858 -3.1088758 -0.020132408 -1.1215408 -2.052398 -5.5676894 4.53778 7.2844753 6.1646237 0.19344941 -2.7942708 0.25023603 1.9386697 0.82352126 -2.4580195 1.9707394 -3.027747 7.06323 -2.4472125 -0.62727654 -4.422664 -2.0315943 1.3512757 -0.2981577 1.5921127 1.2029198 -1.6053327 -3.7655532 -1.1667179 -1.4991978 -5.205717 -4.448227 -2.0716918 2.238202 0.98218393 -1.6904529 -4.7650495 0.7082897 2.6620657 -2.7533157 -2.7927737 -4.2541695 -2.142648 5.0413985 -2.4809878 3.3884275 3.129862 1.1710966 5.4869285 0.67298955 -0.064434916 -2.418061 -0.71839774 6.595274 -7.3785915 5.653527 6.399978 0.3835054 3.211641 6.111614 0.22446647 -9.735692 2.233603 7.0447273 3.3974733 -1.5138904 -3.3629987 3.959006 5.0564556 -4.0455785 -0.09944835 -1.2628717 3.8265402 7.108619 -7.800597 -2.256849 0.5418129 -4.701373 1.6488341 6.2596393 -5.7340207 -10.609146 2.4720445 -0.8445945 -1.4928955 3.8110888 -0.53852487 1.5013434 -6.752661 -2.3579037 -0.05968469 -4.538294 -3.0100794 3.0498166 -3.1902683 8.315503 5.299639 -4.3958845 -0.83427215 -0.0446534 0.48507416 4.623683 1.7910862 2.5942388 -3.7980597 4.602906 3.5492702 -5.667979 -0.3369465 6.083564 0.023781799 -6.87726 -0.59571743 2.3644614 0.5104132 -8.094375 4.8248115 -2.2250721 0.42933872 6.0336485 0.2757839 1.8282582 -0.9958247 -3.4235768 -2.864648 5.732574 0.5677915 -0.22604014 0.4809743 1.6581438 -8.046759 2.2401934 2.9373782 1.1296861 1.2377057 1.5594296 -1.5763749 4.0392985 3.0163922 -0.9913073 6.7957807 2.9682927 0.2791432 6.1793904 1.8628556 -2.21153 2.2979794 0.4973874 -0.46251047 2.7504177 -5.7592716 -5.5839114 -1.4276683 -6.613156 0.29959264 5.1119504 -1.1845951 0.8372551 -1.7977425 3.6250246 8.317257 1.4759636 -2.9368901 -0.052222252 2.3490355 -2.6102324 0.29805547 -0.5555369 -1.4413208 0.022126146 -4.5430517 -4.262724 0.32691047 -3.0539563 -4.2302465 4.228313 0.728455 -5.615272 0.46477723 2.7148852 4.7393517 4.5245214 0.46099418 -2.4938242 -0.59540904 3.3353024 -2.7771485 0.741318 -5.5233335 -0.6387623 -2.5494428 -4.601263 2.5817997 -6.56141 -0.20340241 -1.4169732 0.57483816 2.0987542 2.7057915 -0.47430712 -1.3696724 1.6570632 8.99184 7.9671164 -5.3871374 1.2301224 3.6894736 0.057939976 -1.8960632 -8.744514 -5.8396506 -3.9563947 5.236761 3.1235363 -4.1460996 3.6936836 -0.46110216 4.663991 0.8359437 2.9630036 0.6694531 6.0199327 -3.3543417 1.5245109 -5.9024224 2.302466 0.032208048 2.7990148 4.114275	N-acetoxy-2-acetamidofluorene is a 2-acetamidofluorene compound in which the parent 2-acetamidofluorene is substituted on nitrogen by an acetoxy group. It has a role as a carcinogenic agent and a mutagen.
10096344	2.628688 11.190539 -7.044592 -3.0019016 -1.6256382 -2.0030584 -15.542717 5.719894 -2.3753297 5.733143 8.936312 -13.453948 -1.2581471 18.918026 -1.178857 -5.9864917 9.390907 4.840122 -15.9642515 7.273642 -5.48038 2.2615125 -7.916205 -7.7918453 -5.386019 -1.623128 -1.8780414 11.15678 -4.6019454 -8.212437 1.9277285 1.8457288 2.0722337 10.391699 7.6236176 2.0427127 3.1099515 3.4685688 -0.44303328 -4.50252 -1.8041716 1.7925434 2.8501816 -2.3696897 -7.6350064 0.81835437 9.508139 -5.4734983 0.9051626 -0.96574855 9.4871025 -0.8777332 2.5431964 5.5498843 -6.0519953 -1.1261543 -1.565178 -6.870936 -9.115503 -5.0661545 1.094306 -3.6006653 -0.17435373 8.13331 -2.9994533 -0.595977 -1.8998575 3.9340408 -2.5550427 4.9932685 1.0058566 0.27299887 -6.3713245 -2.8944733 -3.6497526 -1.3166683 -2.493054 12.121259 11.894142 11.123995 -2.168594 -8.085402 2.2378855 11.266686 -4.1588535 -2.6389234 4.9284353 0.73674226 14.492976 -11.217069 -4.0497937 -8.005472 0.0047046365 -1.0724957 -4.4740477 7.8846707 -2.5177014 -2.2876825 -4.0754704 6.017991 -1.1342921 -6.4322987 -9.652146 1.10792 3.846587 1.5029943 4.1125975 -1.1916686 -4.748217 8.612728 -4.3530607 -1.7006297 -5.7441835 -7.3655715 15.154078 -7.065338 2.6678708 4.4541993 7.0616684 10.688502 4.8177433 -3.9261665 -11.795173 0.53451127 9.641585 -7.2952023 15.86796 7.8502464 1.3347731 7.765988 8.988235 -1.154008 -15.625094 4.786522 16.563353 1.2563204 4.6464486 -1.1385643 5.998748 9.910726 -2.6224308 -2.8123612 2.6367345 8.146244 11.101596 -2.086469 -9.879802 13.090472 -9.169903 -0.028910257 9.786 -4.023858 -14.341661 1.6363438 -4.030845 -2.883473 4.8815317 5.9278116 4.1092105 -7.5120296 -2.3941987 -2.1412828 -16.14695 -4.085671 2.9059958 -12.332362 16.842981 6.485171 -1.4203322 -2.9507556 -1.5795202 -3.610731 12.513168 -5.117233 4.5212674 -3.0988126 3.806794 0.9022509 -5.1074824 2.2752361 7.071522 -0.80528045 -1.3089848 -2.6084776 7.923614 -2.9538093 -3.9538925 6.262626 0.12482688 0.4647835 15.439387 -0.5140648 -1.7726877 -4.6067805 -5.4039464 0.5266283 -4.2282653 -4.276858 1.9706454 0.6839888 8.326834 -8.4151325 -0.114020795 1.8730574 2.7010448 6.9562373 3.0588815 -5.974128 10.047263 3.7563915 1.0373112 10.036052 6.2432404 11.083885 7.6704216 5.835716 2.3623264 4.574173 -6.2374973 -1.3208966 4.276959 -19.78984 -6.983916 -6.383382 -11.388613 -1.9094336 5.4715557 -12.560774 0.52513015 -2.6458588 -3.6237464 7.624869 2.1709943 -2.7177014 -1.1364012 2.3091776 1.0001986 2.2804055 4.4501166 -1.1514666 1.4728245 -16.036806 -8.800237 -1.3537558 -2.3462262 -1.141099 7.1753507 3.4826987 -6.090432 2.3576722 7.8410125 5.512508 11.613903 2.0312965 -6.650153 1.7506129 6.0673356 -9.827678 0.9683443 -11.428397 -1.5036049 -2.7224507 -11.710705 5.2648625 -7.176011 -0.8965597 -3.5174048 1.6111951 3.0845814 6.5428333 3.172319 -1.4532155 1.2015166 10.404766 16.487915 -6.166088 3.472302 1.5914539 -4.534657 -5.575643 -8.504148 -8.49964 -6.6374793 5.275008 3.4116805 -2.4733572 0.90904915 -2.256839 2.213554 -1.3349844 1.5546399 -0.21518904 13.8993225 -6.821142 3.1202662 -8.704285 1.2312967 5.3743153 -1.4097425 3.43985	Linagliptin is a xanthine that is 7H-xanthine bearing (4-methylquinazolin-2-yl)methyl, methyl, but-2-yn-1-yl and 3-aminopiperidin-1-yl substituents at positions 1, 3, 7 and 8 respectively (the R-enantiomer). Used for treatment of type II diabetes. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent. It is a member of quinazolines and an aminopiperidine. It derives from a 7H-xanthine.
1794	3.769827 8.678944 -6.0862427 -3.505282 0.32848048 -2.7867095 -11.559714 2.9780986 -4.611282 4.7691393 6.1807466 -10.025737 -1.8686122 3.734793 -2.190504 -1.5959399 5.2421675 -0.1742481 -9.830989 3.1148753 -3.0968163 1.7143093 -6.024484 -4.15054 -2.784819 -0.058346774 -1.2172223 7.3163137 -1.670668 -4.103381 1.8496474 1.9098024 1.8026567 8.1351385 6.095111 -1.056545 -1.4752024 1.277889 3.9383044 -2.5221624 -5.5375433 0.8054126 0.071118444 -1.652508 -5.0841365 -0.83123404 1.806885 -4.698704 -3.2654216 2.1909516 3.5753758 -0.053423002 0.6898369 1.2919171 -0.09437566 3.3397882 -1.9694543 -1.3866324 -6.135708 -3.4114287 4.312889 -2.4642956 0.7791554 4.1685553 -2.9384863 2.442234 1.1281477 5.486677 -1.784941 3.5850549 2.1484528 1.9800111 -6.2311363 -2.9907665 -1.4629575 -0.52969146 -0.22784214 7.5365057 6.6878276 8.956408 -5.141911 -6.791808 -3.5995162 7.742854 2.5191453 -3.8197024 -0.08258596 1.2107011 9.333539 -5.109291 -2.9100196 -3.6476266 -3.665065 2.35403 -4.5696692 4.4282837 -3.5195804 -4.059656 -3.085658 2.6964893 3.1220047 -5.400171 -7.497923 -1.1621293 3.9229841 -0.17788705 1.4105436 -0.79839665 -2.6268506 3.9203973 -3.3281221 0.05626771 -2.0476499 -1.3205024 10.87395 -5.170435 3.110053 1.8795367 4.120928 6.2749877 1.5340823 -3.6344423 -6.4833655 -0.13031296 3.5727644 -2.9623485 11.243638 4.8424206 0.86117107 4.621709 4.45313 0.32942718 -10.253371 9.573008 8.929422 -0.2381944 1.472988 0.37309435 5.935398 4.581454 1.2382703 -4.4824033 1.4104269 4.6183224 4.1487427 -2.100148 -7.314086 10.823111 -6.733528 1.041307 3.2007687 1.0477114 -3.9851835 -1.1182766 -1.8381598 -0.81604123 6.0153575 2.1831057 2.831882 -4.7295175 -2.820763 -3.614533 -8.570953 -3.9493272 0.721733 -8.857065 13.027556 5.4095726 -0.89292127 -3.0431778 -4.9948635 -2.3934455 6.93151 -3.0466413 2.558035 -1.2200953 -0.43464464 0.5415378 -2.6326423 -1.4821471 3.1294982 -2.138385 -2.5413585 -1.61197 6.4966097 -0.04594773 -0.8848351 0.4691863 0.39351305 1.4108285 11.375422 1.7763628 2.5120075 -1.0866919 -7.5916877 1.2570227 -0.1467722 -4.041976 1.31278 -0.7243468 3.8390024 -4.8386545 1.1912832 4.4089127 2.0331843 3.1278994 2.6075072 -0.17406094 4.4639974 5.8636603 -1.303665 4.357338 3.01862 4.255173 6.5960736 2.8331666 1.4962939 -2.1891465 -3.1598706 2.4294324 4.7619586 -11.718073 -4.2058363 -2.8219948 -6.0055475 -0.9764719 0.57580835 -10.666781 -1.6611724 -0.015718445 -4.7324862 1.2221949 -1.0850639 -0.25404844 0.41655624 6.782425 3.103867 -0.7054738 2.7265382 -1.1143416 1.1265496 -6.28229 -5.8260016 2.0050786 -5.696521 -2.6190886 4.969059 2.0418508 -1.1190903 1.0344508 6.3857245 1.2789419 4.343701 2.95042 -2.3203657 6.2670755 3.512123 -7.1962447 1.6561428 -7.4821944 -2.9647617 -1.274318 -3.815573 4.2432275 -2.6337943 -0.8548781 -3.0051644 2.9627728 3.1779873 5.3966365 -2.0804074 1.554114 2.7652147 4.342111 7.6977596 -6.4083343 -0.21697566 -1.5393419 -4.8706465 -1.7747586 -4.5688257 -6.42815 -1.470725 0.32741234 0.91991925 -4.175346 2.0343852 -3.5015335 -1.14572 -4.8864093 1.8777877 -2.5247138 2.8164225 -2.1783562 1.4533324 -6.035447 2.8400226 2.8666897 -3.4667947 3.1126645	5-(N,N-hexamethylene)amiloride is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organochlorine compound, a member of azepanes, a member of guanidines, an aromatic amine and a monocarboxylic acid amide. It derives from an amiloride.
50909859	4.42069 7.2475543 1.2872066 -5.017244 0.95067155 -5.203682 -10.313206 2.014396 -6.303488 4.342196 8.147125 -5.071322 2.9489222 6.008001 2.2249343 -1.4960558 5.5809603 3.0496001 -4.559214 4.310232 -4.818713 0.43766776 -4.4408956 -7.688337 -0.44182515 -1.2194216 -1.8305146 9.200254 -4.571112 -5.0889716 -0.6655488 -1.9087722 -0.24308108 2.7144678 2.2236333 1.2122238 2.7774038 5.920776 0.072008766 -0.6052861 -4.828998 0.36421016 7.7981195 -4.207187 -1.9416028 -3.1681442 5.866662 -3.2330422 -3.398972 2.2753687 8.522631 -1.2891515 2.301018 2.5066917 -3.4034219 0.006601535 -2.3908317 -2.7177463 -4.7772193 1.7163742 0.5195025 -2.6580038 -2.964015 8.447523 0.9129143 3.0157156 -3.6028454 -3.5743442 1.255966 3.2789083 -2.6916237 0.8060685 -2.017607 0.9300912 0.28331077 -1.6171281 -2.2701302 10.012077 4.984369 7.6308837 1.0252241 -2.660346 1.3714118 3.77791 -2.190478 -4.8153505 2.8992007 -2.3889873 11.787708 -1.6901886 2.3385928 -4.7334347 -2.4753864 1.9541379 -0.5357405 3.3404064 -2.2606635 -0.6221887 -6.1785707 0.63134336 -2.1233373 -4.0285206 -5.642346 -2.3988492 1.1638947 4.0021076 0.4971327 -8.104039 -0.13491695 6.013536 -2.792208 -3.3916168 -4.3971395 -0.88696957 8.451541 -3.9413178 2.3776267 0.2691515 2.7776961 5.8123064 1.9613335 0.58352613 -6.32744 -1.478993 10.263226 -10.458547 6.295255 5.8276205 5.066054 3.6278102 5.267616 0.6531913 -8.931055 3.06226 6.3561893 4.695532 -0.99018383 -1.9997244 3.303894 3.57406 -4.4664865 2.4297943 2.348096 3.2208958 7.6842947 -7.6159363 -2.3382585 3.610176 -4.882085 4.3461347 4.7452297 -3.64768 -9.401137 1.0905912 -0.86638236 0.21170485 2.133637 2.7446866 5.1577144 -5.3480606 -2.2672932 -0.44105652 -6.002726 -4.310364 2.0282679 -1.8420027 11.04745 4.2626896 -4.4498634 -0.48241466 0.5075174 1.5305774 4.008436 0.056466825 1.4522424 -3.6471193 5.0582237 1.014069 -9.261488 -1.9031215 5.8066554 2.4546108 -7.4971957 -1.6675717 6.020271 1.5248035 -7.125394 3.6254342 -1.8991283 1.712909 9.371541 1.8663349 -0.10252031 -4.125672 -4.449782 -2.5111456 5.4755096 0.37775582 1.1918645 1.3032684 -0.1593067 -7.110921 1.9458597 4.033985 2.1966555 2.3573706 2.2883093 -0.35789248 4.310268 6.567646 -3.6432364 4.1220083 2.2106702 -2.0391865 5.548763 1.1255407 -4.054579 -1.7698048 1.6850569 -0.63463384 5.781356 -7.522779 -6.8797812 -3.4673185 -9.040944 -1.4633671 3.84314 -1.632413 2.1024513 0.043391988 2.1381934 7.2562304 4.20728 -3.753703 0.3268665 2.6149778 -0.74591136 1.6127489 -0.7616236 -1.990567 1.4190209 -4.832285 -3.464141 0.77938604 -5.382574 -5.1806545 3.0617118 2.4839072 -7.4585752 2.7142437 3.0058105 6.266013 5.6738863 -2.799233 -2.577234 0.72337973 3.7036448 -6.7208724 1.8749111 -7.3887053 -2.6497068 -0.20138359 -7.1321254 0.28732198 -5.4014997 -3.5028298 -2.8533154 -0.7274711 4.8602643 4.623972 1.676915 -2.9724436 0.44165292 10.590818 12.384551 -5.181207 -0.16759393 4.396355 -3.0134065 -2.872781 -9.741709 -9.697272 -8.892636 6.1907644 4.357595 -2.730864 4.0176373 -2.5490327 6.2771225 0.74920255 4.9707074 2.9490073 10.048811 -1.4371318 2.4356806 -6.652321 1.1995866 -2.1225724 0.8874873 5.859012	Anileridine(2+) is a piperidinium ion that results from the protonation of both of the nitrogen atoms of anileridine. It is a conjugate acid of an anileridine.
93556	-1.7584369 2.264931 -3.1555734 1.6784546 -1.7112815 -0.58691037 -0.50968933 -0.46758467 0.71528137 -0.21737267 -0.65280604 -1.2686044 -0.33920306 2.9392993 -0.87835336 1.1150966 1.5607033 2.0455344 -3.3326964 1.1895517 -2.2656422 -2.375231 -0.3766514 -0.80224985 -1.7049928 0.6187671 -0.68149376 1.0455384 -0.6151258 -1.3539649 -0.72791976 -0.8936891 1.6176922 2.9078755 2.8008552 1.1777666 -1.4613532 -0.24614629 -1.7169319 -0.2295814 1.0128454 0.8354951 -0.6609763 -1.0938498 -1.2029454 -1.1334019 0.11282426 1.6405928 0.27354953 0.83208686 1.3077352 -0.89113265 1.3821293 1.0087578 -0.32264134 -0.112744294 -0.024467707 -0.4651226 -1.5519685 0.67808664 -0.24190663 1.3559939 -0.029275294 1.7350373 -1.8087136 -0.33392638 1.1665266 4.28336 0.093948826 -1.4181442 -0.56113577 2.1973245 -2.318477 -2.2190921 1.3775604 -2.5604398 -2.0210001 2.4415865 3.068052 3.0617769 -0.16265151 -1.9624935 1.3406557 3.382002 0.3626291 -0.7505689 1.7590256 -0.70404345 3.0744445 -2.4065144 -0.63023174 0.3099083 -0.1624057 1.1134212 -2.83415 2.9387884 -0.20825788 -0.267424 -0.49998695 -1.0418032 -0.26344573 -2.471019 -3.219673 -0.91178924 4.3405185 -0.47385085 0.3595086 -1.5938867 -1.929866 3.35604 -1.6477633 -2.02162 -1.7611909 -0.64941674 2.8320668 -1.4954538 1.1238339 -0.7399852 1.9944109 1.9901084 0.82224363 -0.50587064 -4.562164 -2.310481 3.9235556 -3.380606 5.6643977 0.57504857 0.35307816 3.3932734 2.444686 -1.5272789 -3.537277 1.9559215 5.4377456 0.7131356 2.649845 -0.07443302 1.8183644 4.312188 -0.3594457 -2.0367596 -0.44863313 3.1414452 2.2723103 1.3351555 -1.2999513 2.86694 -1.6163427 -0.7433343 -0.1502631 0.92161417 -6.388057 -0.33290884 0.23661783 -2.8949833 4.789954 -0.068202 0.89939696 -3.216136 -1.1470424 1.4919217 -4.8924484 0.6185909 0.72020507 -2.0747542 3.354101 1.9899056 -2.40782 -2.3923242 -1.263175 1.410871 1.8217138 -1.4959675 0.16753128 -1.820338 0.2482956 2.8984454 0.8625041 2.4701648 -0.6790484 -0.4858614 -1.6305106 -1.3083156 2.0990448 -3.4399295 -1.1502036 2.580429 2.1629148 -0.9163712 3.024276 2.8040712 1.3318101 -1.4800131 -1.2750456 0.817357 2.0642052 -0.5400366 -0.70401114 0.19282305 -0.35659897 -2.6545212 1.8238239 3.002021 0.6014521 2.016955 0.5238869 -1.9852257 0.22461228 0.6615397 1.9289064 1.7427998 1.8186587 -0.2596333 3.324312 0.4959715 0.84463197 -0.48488685 -2.410514 -0.38330385 1.6904422 -3.7487583 -0.90198326 -1.2106193 -3.164789 -2.4560325 0.30509725 -2.2582679 -0.66380686 -1.2554127 -1.1153806 0.79165876 1.7292547 -0.7427258 -0.25844717 -0.49178278 1.3792189 0.20099624 1.014679 -1.4123532 0.49261522 -3.303139 -2.2129488 0.337692 -0.63146365 -1.9357675 1.7014678 1.1657718 0.19106176 -0.5127903 4.1233187 1.089355 -1.550329 1.8439986 -1.6207931 1.4914273 2.9125545 -3.3366423 0.5517045 -0.5602569 -2.1398346 -1.2361771 -4.1014977 0.26201433 -3.5632741 -0.5046529 0.52188253 0.049636338 2.3153083 0.7852819 1.1833338 -1.0327797 -0.9808485 1.81583 1.0993077 -1.4157985 0.97414076 0.12375204 -0.48565936 -2.3805614 -4.1919494 -1.9823492 -1.2851691 2.0067387 2.0178213 -2.4481044 -2.3403947 0.7276843 3.350799 0.103870675 -0.75185573 -2.3071442 3.7809446 -0.98952204 0.1520759 -1.6259322 1.8392624 -1.9218003 -0.34273988 0.97890407	5,6-dihydrothymine is a pyrimidone obtained by formal addition of hydrogen across the 5,6-position of thymine. It has a role as a metabolite, a human metabolite and a mouse metabolite. It derives from a thymine.
56927978	8.6861515 25.725588 5.7849135 -10.327554 5.7287955 -28.223137 -7.177925 16.122372 -2.2045023 19.11089 24.954905 -18.4074 3.387056 9.104437 7.219876 -10.382141 12.4137535 4.816971 -41.524433 15.83092 -18.860176 -19.066786 -17.921078 -23.736425 -19.722404 11.485801 6.075305 27.106434 -11.046914 -18.742775 -0.38481742 -4.9506845 0.6583564 18.600576 29.421837 14.142368 3.9302056 26.91731 0.27577174 8.285604 -10.230301 -7.1312513 -6.7021284 -9.129031 -25.991022 2.9441552 7.1944413 1.5043099 -4.979877 13.3785305 26.784443 4.6272707 18.289175 16.169674 20.077412 -10.032327 1.0325078 -0.13034517 -7.087042 -16.439774 4.7004566 -19.986849 10.179834 26.559746 -2.7713594 0.14115405 7.035327 1.644705 9.9168825 -4.2736025 4.713292 5.7866683 -24.267143 10.835878 -1.2753091 6.0500364 -20.95956 16.435787 9.728421 8.557876 -11.655928 -8.945469 1.6010085 18.628849 4.0098004 -3.3868997 10.407582 6.072485 24.67863 -18.036665 -2.599489 1.2822555 15.22399 1.8127515 -8.262015 -1.894633 14.107873 -2.5104518 7.6588864 6.395839 13.470235 9.950106 -16.550562 -3.1771185 -8.083744 2.3867075 0.9433941 0.101854905 11.90086 28.189226 -21.426096 -2.8637528 -22.067293 -6.601657 12.407362 -0.5194328 -9.406653 8.977745 18.207039 21.345545 29.089153 -1.0005813 -21.208183 -0.31658724 19.07052 -37.59559 36.16774 26.157269 -8.587457 30.134321 21.548279 -6.15627 -21.680428 22.09658 34.05031 -3.4881546 10.538697 0.27414894 36.632908 20.853058 -3.7657356 -5.0955715 6.9253654 20.405062 33.98605 -35.637497 -10.30663 34.12947 -30.393385 3.263832 15.275075 -1.1181774 -31.574057 5.8395534 -10.16486 7.793646 19.713118 27.378199 36.21172 -15.436652 -23.76566 6.2577133 -23.1184 -14.0029125 16.66129 -10.057107 31.32837 20.743305 -18.822105 2.889037 7.037531 17.602844 12.482762 -3.0232918 1.4229329 -3.7764251 34.548088 11.587629 -8.571949 -8.3520565 2.3641706 -0.47156614 -10.679579 -1.9434079 22.355648 4.178332 -5.7184277 -6.024971 6.054733 4.0910916 17.055382 20.619349 4.700218 -6.656453 -2.7098103 12.529764 8.4804945 0.5884632 2.497823 0.16817167 -9.193875 -8.954285 14.472784 15.016543 6.054003 -1.5735779 2.9559631 -7.5318203 13.874568 11.014347 0.70972556 6.864852 7.220405 -5.349864 4.961924 8.762669 -4.913243 1.4045199 17.86342 -5.365142 -7.2286744 1.6402826 -13.841674 11.684701 -30.365866 -4.6345115 -13.075788 0.44970736 -2.7079203 2.3018827 4.754146 13.650663 -8.430499 -10.211189 1.328267 2.3277533 26.527605 -6.5872912 -11.210858 -10.457786 3.9086695 -0.6518688 -0.30049008 -6.6530614 11.3384075 1.6790416 -0.52194476 -8.475353 -7.5205007 9.976974 22.207241 9.4011 3.8009627 2.079849 1.0798527 3.1746974 13.15606 -22.771944 -12.983528 -8.258563 0.83491683 -14.353044 -7.9376864 -6.1261787 8.707685 -1.9877872 14.466811 -1.0890402 15.889998 -9.1428175 -4.9042134 4.1655035 13.039961 0.32963187 19.328655 17.231993 -5.003986 -11.684742 6.579014 -2.0650072 -4.8588014 -0.15927301 -10.906531 2.0169795 17.958218 -2.60185 2.0993001 -11.413271 15.057269 0.97128344 18.262915 -3.0832584 18.709324 -6.5319705 6.831392 -18.112705 1.20949 9.250282 7.07604 9.179051	(7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoic acid. It is an unsaturated fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA(4-).
46906053	0.7477286 11.61627 1.0888784 0.25669372 0.37221932 -14.42316 1.7146047 3.2271743 6.344855 3.1663742 2.5190828 -4.188957 -5.508587 6.541804 1.8177572 -0.4172298 3.4939454 -2.0734725 -17.095478 9.764422 -6.818496 -10.357402 -9.6329565 -3.0674691 -8.435623 2.4995327 0.5687532 4.9076214 -0.17906767 -3.5398111 0.5394905 0.17781883 2.0059948 6.1050644 11.919406 1.9385996 0.043520533 6.6230903 -0.8552197 -1.9492209 -8.017515 3.2961676 -3.2803001 -2.793831 -6.574263 0.93560743 1.9609102 2.015933 -1.7953148 8.494745 7.5322924 -1.414761 5.3084307 1.9196525 9.663788 -0.75693357 -1.383235 4.3553123 -4.6393266 -4.38661 2.9109004 -6.5583067 4.9128995 8.967843 -2.8258052 0.5901643 2.3690255 1.3453836 2.1636178 -2.048266 0.31794983 5.4229937 -8.73034 3.8838577 1.370482 -0.571059 -10.086642 7.578648 -0.23564123 2.769651 -3.5928702 -5.101339 -2.1928926 0.6707536 0.35572806 -1.9537586 9.211777 2.231765 7.2186356 -3.070041 -1.6899017 -2.3553514 1.5765437 -0.43825734 -2.300132 0.08812374 8.672006 -0.46199918 3.0513637 -1.1428487 8.13249 2.634274 -9.3413315 -2.5925863 3.1484072 -0.57656085 0.04310705 2.3151405 3.174422 4.5650907 -6.334663 -0.7587574 0.6374235 -0.24671762 9.26364 -4.234275 -3.7902067 0.9489276 6.4392943 3.7324293 6.3986473 2.3743536 -14.114835 -0.43401545 3.13547 -9.601137 10.320774 8.11943 -6.9421625 6.71865 2.0734742 3.7089434 -8.664098 9.029658 15.895384 0.16828266 7.1793094 -1.544868 11.571227 7.882781 -2.4475362 -0.23036084 0.97626805 4.1203494 14.18544 -7.8095064 -3.9002326 12.022262 -9.122489 2.5595067 8.252672 2.4450688 -10.43661 0.9748197 -1.0417316 5.6422143 13.034246 9.269712 11.785714 -4.865484 -8.717908 1.6035448 -8.9148035 -0.96421957 3.4364865 -3.4877264 17.931414 2.1864655 -6.513279 -0.70840263 5.9351425 8.339369 6.463079 -3.1857536 -2.507663 0.18679598 11.75706 6.645061 1.0965003 0.53221226 -5.827931 -0.55057424 -6.4922266 -0.052462995 4.4301987 -0.7457335 4.7619767 -4.4369383 2.1816597 -0.9520209 4.6804733 6.6039205 3.64879 0.40219104 -0.42677397 6.0477037 4.1721554 0.54600805 -3.2016845 -0.72907895 -3.2203696 -1.5994581 7.4601784 7.5735874 5.2485538 1.8775921 -1.1735148 0.46141747 2.733363 7.376736 3.7993333 -0.26318735 -4.6466236 -0.77198344 -2.2284613 3.8560328 -2.0735967 4.0492043 7.7427816 -2.5882828 -4.264349 -3.116507 -0.09398671 7.14517 -3.80962 -7.8531256 -5.619001 2.41111 0.393748 0.8283119 0.53989863 3.8320725 -0.4988947 2.26005 -1.6320559 -1.9743646 7.962598 -1.5302685 -6.9297976 -4.784094 -1.5177704 -0.585118 -1.4742885 -1.7341282 9.049977 0.09525675 -2.7554715 -4.202985 1.0203422 -1.5877136 3.575843 1.8705897 -2.29042 3.646976 3.3667705 5.3825216 -0.31272852 -10.740139 -3.415279 3.4906168 -3.8702297 -2.7689939 1.8919755 0.051128864 3.7505991 -3.2054067 5.9690795 -0.86223894 3.7864323 -3.5980964 0.49002394 2.9510636 1.3461951 -5.6955347 10.472894 11.470705 -2.1261287 -9.042445 2.5496738 3.235556 4.2354045 -3.7138405 -2.146253 -0.053418174 5.854391 -7.15345 -1.9830313 -2.7822976 5.8108163 -0.0051247403 2.175377 -6.8013945 9.30854 -3.7134378 1.0333157 -7.4038143 -4.1192575 0.07235484 6.463577 4.6502666	D-glycero-beta-D-manno-heptose 1,7-bisphosphate is d-glycero-beta-D-manno-heptose in which the hydrogens of the hydroxy groups at positions 1 and 7 are substituted by dihydrogen phosphate groups. It is a conjugate acid of a D-glycero-beta-D-manno-heptose 1,7-bisphosphate(4-).
86289083	0.11052126 17.73619 7.5792494 -16.26692 -0.4971577 -37.025665 2.519716 13.368665 8.522517 4.226031 14.50244 -17.103891 -5.276425 3.7110093 -1.6963465 -13.713636 -1.4059548 -5.537681 -33.527416 17.941835 -26.940884 -24.927883 -19.829035 -18.556559 -16.83554 5.176877 10.447029 16.27089 -8.124031 -20.927778 0.79368454 -13.5337 2.4738173 20.436552 24.833424 10.659814 -0.29334635 18.174524 -0.8296325 14.968559 -12.777391 1.3247691 -5.937058 -6.2932568 -23.35721 -0.87109566 4.7438755 8.742369 -6.3021827 22.103024 28.558235 -0.43745863 12.729975 12.763122 26.129017 -7.9292183 5.715634 4.107368 -10.681942 -5.7110305 3.984181 -11.331992 14.5785475 13.114843 -14.548141 10.507542 14.437777 7.717427 7.5987453 -6.7681065 2.5693135 16.228512 -27.091986 4.308015 -11.610764 -3.9178462 -28.896135 7.8415914 2.591789 16.437033 -22.339754 -19.406559 -8.925926 10.3992195 9.118336 -10.411198 12.333948 17.46323 18.822897 -2.8188655 -4.987145 1.288193 -0.3063493 12.437926 -10.488633 1.8917928 15.08612 -0.47276253 -4.3354354 1.7487489 12.781224 6.998615 -21.914854 -8.585 2.8662677 -6.4485903 -3.9453435 -6.070812 1.1572609 22.246037 -21.899553 -10.051824 -11.707932 3.8931634 20.708282 -7.1412435 1.0964019 7.60698 16.50364 16.964457 22.064644 -2.2530634 -25.539835 -5.9923043 16.606506 -34.69455 39.735107 29.482145 -6.0655637 18.394012 21.678844 4.762032 -27.845049 28.816689 32.744526 0.84101915 6.8028574 -3.6319022 38.80778 14.342845 -4.3879113 -8.668134 6.1066194 18.692759 39.433006 -26.151443 -4.0813313 30.167208 -22.896286 -0.633536 14.163773 4.478883 -27.397589 3.8873472 0.46571097 3.4843068 28.730413 17.355438 30.01684 -12.017929 -31.30453 2.9039776 -22.597242 -15.732405 10.56263 -20.964523 43.55865 15.097104 -26.443426 1.8624872 6.544898 21.723667 11.657214 -2.6809804 -3.279491 -12.188096 35.678684 26.643476 -12.896169 -21.834415 4.2973595 1.6490307 -15.448382 7.459243 11.131364 -1.3769001 -4.3009176 -0.6880026 9.306222 7.8846183 22.448805 21.237951 6.4256244 -4.2711353 -9.697145 5.8515744 9.049082 3.9991121 -0.47827026 -0.71731204 -15.514436 -11.3960905 12.07915 26.40304 5.1217146 -0.31108677 10.298947 4.6134243 11.8697195 17.530779 3.0971842 -6.148935 -6.6344285 -1.9962424 -2.8334706 13.399067 -14.476938 2.4421613 14.371324 -1.8832021 -2.539882 -0.5765082 -13.534947 10.69614 -21.803783 -10.054337 -11.394514 4.165992 -9.572978 9.419184 0.22932103 11.084619 -13.279786 -4.5365267 4.073698 0.82121384 21.988903 -3.1848783 -12.435378 -0.64671314 9.90488 -0.44347444 -4.0733857 -10.0831585 15.899843 -5.3714232 0.5568582 -5.136865 -11.058596 2.8760247 19.782751 10.803208 -0.23687251 10.328994 -2.5452983 9.494714 11.728277 -21.37836 -0.20263678 1.7371149 0.13613926 -12.597623 -1.7232256 -1.2534364 6.134883 -1.9280459 7.193182 11.157259 19.427818 -10.177762 -0.38711023 1.873361 11.915815 6.418236 30.014067 9.495778 2.5305836 -8.415987 -1.1164253 4.929673 -6.478959 -5.275947 -8.400694 6.132294 22.758307 -8.542878 -4.2130327 -5.693579 15.569514 -1.6002327 25.359478 -5.9085865 27.656935 -15.223768 0.7117634 -25.8306 -8.25775 -1.060267 15.471244 10.229102	UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) is trianion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) arising from deprotonation of diphosphate and carboxy groups and protonation of the side-chain amino group of the lysyl residue; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a peptide anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine.
107541	0.8302728 2.7690613 -1.9794002 0.1826533 -2.3306742 -2.7387903 -0.71738726 -0.3899364 0.4264627 0.60077554 -0.32174492 -0.81920695 -0.8383803 1.4706631 -1.0887203 0.6705335 2.3933036 1.2520298 -1.734726 2.4811447 -2.5640326 -1.7537416 -1.781298 -2.0737042 -1.5521766 0.65788627 -0.02926758 2.0949922 -1.1801455 0.15839481 -0.26518354 0.44722396 2.0667067 2.8025398 2.3634012 0.8700607 -1.0396448 -0.3548471 -0.7757204 1.2196586 -0.840661 1.5613794 1.0024725 0.13412672 -0.66097903 -0.6592772 0.6125013 0.083559945 -1.1996363 0.58264893 1.5677212 -0.61954695 0.65489703 1.5450836 0.5041734 1.7600124 0.3032279 0.4146186 -1.229796 -0.096818306 0.668887 -0.18570864 -0.49835253 2.1026578 -2.1945434 -0.3830618 0.6890318 3.000094 0.38611597 -0.33314675 0.53858227 2.9563498 -1.941274 -2.322982 1.0957261 -3.048148 -2.3940222 2.1415925 2.5042427 2.19363 -1.0207958 -2.7327902 -0.12960231 2.6280913 1.50551 -1.6796569 -0.40774602 0.27806887 2.924218 -2.2886498 0.20441572 -0.22461042 -1.4325747 2.1525655 -2.4292064 1.7109927 -0.75025 -0.75372064 -1.1531035 -0.7687644 0.436576 -3.0563743 -3.3154747 -0.8949957 3.2722073 -0.1708699 -2.1946578 -1.4186273 -1.7540214 2.7935007 -1.3218672 -1.0890483 -0.014591174 0.07099831 2.2524548 -2.5553193 0.70527774 0.41692406 1.9211154 1.9618934 0.54833525 0.042900838 -2.8053255 -2.0961435 3.153643 -2.5499163 4.927125 1.8541731 -1.0141962 2.489018 1.782783 0.2927391 -3.3800967 1.844586 5.4946856 0.6644882 2.4389198 1.4272125 3.3823912 3.343201 -0.8291893 -1.7344849 0.65180606 3.341725 1.9758548 -1.176899 -1.9408967 2.8836293 -1.0200226 0.7232777 0.10144378 0.34171018 -3.0875556 -0.6965119 0.36893326 -0.94146854 4.4283414 0.3164613 1.6484551 -2.3187664 -3.5668075 0.66001993 -3.3954296 -0.5455508 -1.1729703 -2.9864168 4.697176 1.5035859 -1.8495994 -1.3376762 -0.9503241 0.6790186 1.7321936 -0.4990179 -0.15960383 -0.56292194 1.2580214 3.7254288 -0.43853843 1.7061636 0.4322551 -0.15184055 -3.4092119 -0.049864113 2.0568023 -1.3937415 -0.218139 0.34855786 1.3604922 0.16139099 3.1545234 2.411592 2.8399923 -1.0762331 -1.921318 1.5376223 2.7357666 -0.0042770803 -0.08689295 -0.068826646 -0.13582265 -1.7373046 2.0480084 3.2973547 0.5427027 1.7421213 1.3448145 -0.077055834 0.39020914 1.8279369 1.558948 0.65326214 0.53116393 -0.23707405 3.3588595 1.3422418 -0.5777217 -2.549324 -0.66002154 0.24362013 1.6440926 -1.958226 -1.5177113 0.5081655 -2.071611 -2.8202648 -0.5437278 -0.11278044 -1.375526 -0.14356677 -0.42119032 0.34948593 0.4584272 0.06954726 0.1765407 1.0284295 1.1297925 0.6708478 0.0141918585 -1.0691031 0.010270327 -3.0671241 -2.8938277 0.43193698 -0.8050479 -1.7905077 1.462922 1.5108418 -0.042440712 -0.8334394 3.3957238 1.0245637 -1.4970579 1.1820166 -0.57174927 1.4158099 3.2634888 -3.4041412 0.8633604 -0.14944679 -2.2695684 -1.3008666 -2.111309 0.8663816 -3.2951446 -1.2295518 1.1156652 -0.27591145 2.3594584 -0.24559627 -0.068701744 0.8804609 0.34433436 2.7173378 1.5853271 -0.15120944 -0.29849818 -1.3922185 -2.0894337 -1.5340469 -3.4326093 -1.1957116 -0.3484745 -0.027664434 1.0773777 -3.2972302 -1.8985685 0.33098352 3.204145 0.23284607 1.7571104 -2.8567388 3.8639305 -0.702015 -1.0904067 -2.9640918 0.8136639 -2.4336634 1.9827225 1.4930091	4-oxo-L-proline is the L-enantiomer of 4-oxoproline. It is a 4-oxoproline, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 4-oxo-L-proline zwitterion.
25203213	-2.8102574 2.1500366 -1.7068572 -3.58899 -0.25462997 -7.85956 -4.387622 3.3569844 0.5870015 0.7871298 8.3446045 -9.112255 0.5647086 11.926871 7.9974437 0.18240127 5.533856 0.28668913 -12.191779 4.345816 -4.5508585 -7.495992 1.2646233 -5.12357 2.1442552 -0.15016432 -1.2607228 7.4588423 -3.3591099 -2.7349055 -1.3038318 -0.7202926 4.8831077 4.2951565 0.6779539 5.0886602 -0.8034485 2.2118673 1.5477046 -2.2194436 -1.5683529 -0.20958915 -1.753673 -8.147755 3.9237173 -0.5581014 9.309637 -4.161641 3.0728695 8.69663 6.1249485 0.0045124665 2.828235 5.1353016 -1.8071749 3.0674212 -8.181486 -3.706507 -2.520378 -1.0135273 -3.8403697 -3.7359257 -2.4265752 -0.30940205 -0.3231445 -1.2472475 2.8631387 3.032773 -2.65582 5.7849884 6.1596537 -2.6462386 -0.53628093 -0.018099517 -3.8733563 -5.6355243 -6.9588776 11.513547 9.670437 7.8297133 1.2070925 -5.409851 0.11401069 -0.283444 2.103966 -0.8320129 -0.58203626 -1.9748557 10.974043 -4.4905853 -1.6210457 -7.301556 -1.2801204 -1.578883 2.4380453 1.8528718 2.147723 0.3716814 -5.233145 1.438399 0.79285514 -8.800944 -8.348072 -2.5352602 5.6519165 0.6474345 -1.1660222 -2.6383584 3.138303 -2.7313704 -5.532085 -1.467224 -1.7188767 0.2038745 8.413957 -4.035501 -0.21598554 -3.5510335 3.7661328 8.486829 6.070386 -0.23135719 -6.3581634 -3.5658607 8.61002 -6.2131515 4.412766 6.178685 -5.506713 1.2993456 1.8184294 0.92485 -8.921118 -1.4296492 12.447606 7.8786077 -2.1997037 -5.431443 5.389862 8.567385 -4.2678547 -2.7742283 -3.0573413 5.4500656 10.86068 -7.6406455 -2.31937 0.5363304 -6.435599 -0.22552498 9.506481 -3.176297 -15.808105 2.9086194 -4.3325486 3.162506 7.432851 1.3657199 -2.3961205 -7.5983615 -1.5367272 0.99232906 -1.6476902 -3.2076108 11.032966 -3.9578424 11.078925 3.9264011 -1.3391185 -4.9095216 -0.41742936 2.64477 7.0474024 -3.8957236 1.6304559 -1.0542608 5.231968 0.9722739 -2.9089284 4.8649125 3.361537 -3.6034775 -10.626421 -4.1963034 2.5762582 -2.6742268 -5.9451604 5.241895 -0.16925782 1.6153893 4.835563 -0.16250506 1.357379 1.8773315 -8.835702 -1.1865196 4.526299 -3.0543463 -2.7692118 -3.0347571 1.481065 -8.914972 2.6184843 2.8476753 -2.7202528 -0.71715134 -1.5177377 -2.866258 4.5847874 1.3268036 -2.1281068 7.779517 0.31007102 0.0537562 4.4532504 -0.36542696 -0.7572557 5.981876 -0.8687665 -3.7391858 1.866732 -8.454703 -5.4619036 -1.8338443 -5.9998937 -1.4322422 8.824829 -4.7733464 2.429295 -7.8720093 4.2735157 9.024997 4.5811334 -2.1537907 -5.118783 -1.4030364 -2.8307912 1.2915646 1.1564548 -3.4164572 1.183175 -7.902665 -7.131852 0.3985423 3.4475985 -2.30723 4.2313232 -0.28190416 -2.1666832 1.7382538 1.8093817 6.843423 4.438038 1.6674827 -3.958062 -1.3330026 2.6228225 -6.23637 1.734105 -7.1499248 1.2896144 -6.290901 -5.356666 5.3976855 -8.398178 0.49882376 0.0073412806 0.9754274 1.0502287 5.38924 4.645825 -2.7028913 -0.5308434 12.935041 9.7313 -1.1519789 5.7097836 5.180418 3.3399425 -0.94719535 -9.406022 -7.1490793 -4.6037645 6.464821 7.6701274 -6.211128 2.7516057 -0.3417182 8.065581 3.265397 0.31528324 1.0335101 6.255549 -2.4870312 3.5460448 -4.464561 3.2937207 -2.7891335 2.7992868 3.473453	Delphinidin(1-) is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of delphinidin; major species at pH 7.3. It has a role as an antineoplastic agent, a biological pigment and a plant metabolite. It is a conjugate base of a delphinidin.
3014064	-1.4717679 1.3934588 -1.7046034 -3.664958 -2.4994931 -3.8573484 -2.1162 -0.2749451 -1.7104924 -0.41826165 4.162313 -6.7684813 0.90103966 6.5862303 3.3670404 0.7881153 0.720888 -1.2449499 -7.421448 2.716079 -4.3587513 -4.1000195 0.29530805 -3.8402355 -1.1128962 -0.5796424 -0.460819 6.676815 -1.727289 -2.010784 1.3907506 -2.3643079 -0.25316474 3.884387 3.1102378 3.6054082 0.03398102 -0.12277459 -1.760916 -0.020949006 -0.60357946 -0.31689796 -0.91594625 -5.2006207 -0.026570797 -1.8452989 5.4976883 -1.6664143 2.0992386 5.413634 4.5337048 -0.19997373 1.1457797 1.9146072 -0.84930134 0.9567468 -0.63374627 -0.88976145 -1.1950946 -1.6877897 -3.3229568 -3.5300314 1.2444894 3.7264154 -1.298938 -0.9657741 2.321069 2.9833252 -2.1878023 1.4769903 0.56112975 3.4500656 -2.9394093 -1.3281021 -2.5157773 -2.3625054 -3.9185832 5.1163163 5.0070086 5.9322867 0.4451977 0.49108315 -1.4927924 1.4666139 0.782839 -2.8136873 0.2309889 -2.2544281 7.7855816 -1.8917879 -2.477069 -4.215526 -1.2462327 0.26467192 1.424898 4.5477014 0.2257293 3.7085533 -3.7142844 0.80590546 0.28024372 -5.312514 -3.62329 -0.5066171 1.3531101 -0.25975803 -2.734132 -1.5892458 -0.60098755 -0.40183663 -2.6888623 -4.6672215 -2.4534237 -0.40930542 2.8344994 -2.0581832 1.2122306 1.0265429 0.53133667 4.55453 1.5392995 -0.0088977255 -2.0400357 0.5414938 3.1440825 -4.63009 4.613583 4.3873963 -1.718153 0.011538953 3.8377516 -0.7180408 -6.6592145 -1.4525586 3.8825796 1.8643085 -2.0563388 0.23457217 3.9290044 3.0729716 -4.2428417 -0.729337 -3.6014695 0.8288702 3.6096377 -6.535098 -1.9567622 -0.41289967 -3.756079 0.78677684 1.7698054 -2.3751056 -9.881306 3.1502092 0.3491774 -0.9328325 1.912982 1.24737 -1.215936 -4.348212 0.38146126 0.018171474 -0.55020976 -3.574977 1.2229939 -1.3737502 4.7076354 2.3572946 0.030033566 -3.0442839 -2.0979095 2.4637175 2.0770235 -0.35337067 -0.6209879 -2.717223 1.6499293 2.4889681 -4.8286757 -1.6277294 2.9930317 -0.14393607 -3.3086889 -0.54515076 3.2842078 -0.83251435 -3.2757125 3.563425 -0.998884 3.878416 2.8190186 1.8773508 -0.030334998 -2.218279 -1.6837308 -2.8396041 1.6474087 -1.0041857 0.21833797 -0.5691622 3.1100786 -2.3775866 2.406742 1.9746475 -1.4796182 -0.1022231 0.37974253 -1.5817207 2.9915125 1.14119 -0.11018452 2.2120917 -1.9243832 1.1171525 0.27656692 0.8510066 0.031727564 3.3784425 -0.3690838 -1.0267591 0.9669549 -4.8015304 -2.3910332 -1.1029875 -4.1197386 0.2732787 2.3156726 -0.93245286 -0.55543935 -1.0404421 3.6748507 6.251114 0.3219701 -2.4885163 1.7978457 -0.35683185 -1.2327756 0.80706155 2.0045886 -1.7718225 -1.6616505 -0.2495608 0.70073795 1.066344 1.2902927 0.33294138 0.06709008 0.24873774 -1.5083469 0.26345113 1.458451 2.8556864 2.1907372 0.16653602 -2.0954127 -1.6348125 0.7884216 -0.87901664 1.4343977 0.124832466 -0.3012554 -0.98838556 -3.62194 3.1197546 -3.3416362 2.6522455 1.6362967 0.6972716 1.2306592 2.0792322 2.434659 -3.9471989 -1.8121217 5.647138 6.3327327 -2.7506034 4.7278166 4.155111 0.6624009 -2.07213 -5.4832487 -2.2577274 -3.318047 4.731157 4.779647 -1.7362535 -0.3544858 0.11725021 3.281898 0.31513673 1.8049248 2.2340567 4.778923 -4.5631633 -1.6166315 -5.2538137 -1.1186063 -1.1931442 0.23939165 0.79518944	4-hydroxypropofol is a hydroquinone that is propofol which is substituted by a hydroxy group at position 4. It is a metabolite of the short acting anaesthetic drug, propofol. It has a role as a drug metabolite. It derives from a propofol.
5320861	-2.3637786 3.988905 -1.4144591 -3.3106904 0.06905558 -14.284304 -4.8517275 2.9455552 5.04096 2.0605261 7.680967 -10.3793745 -3.420045 15.691724 9.669488 1.3978589 8.91865 -2.8165817 -20.10284 8.963405 -5.9534674 -12.131181 -3.279286 -7.502388 -0.5796578 -0.4071647 -0.6009815 10.543962 -1.7792311 -2.526481 1.2161453 -0.93285286 6.5944185 6.50992 7.135393 3.4798605 -0.9738718 4.7326365 1.236371 -3.168654 -5.8507314 2.3873525 -1.3088393 -6.7694216 3.0778584 -1.7377036 9.300799 -2.4794579 1.7945805 15.482649 8.199639 -1.4951055 5.155855 4.6826262 2.0107732 3.7785022 -8.315739 -0.3733874 -3.7847185 -1.6962627 -2.0036137 -5.9797964 -2.057374 3.3107796 -2.4551427 -2.545273 2.6204512 4.053043 -2.372323 2.1559598 4.2235513 -1.0336018 -3.0884695 2.6032994 -1.9087327 -7.9871716 -12.184489 16.154774 9.476616 7.8908005 -1.7190636 -7.8452325 -1.0811383 0.42054892 2.5671852 -2.1691372 1.7194391 -2.4772034 13.348227 -6.4368515 -1.3320575 -8.712437 -1.342849 -0.018561043 0.96108717 -0.16007142 4.214638 0.5349307 -5.6818094 -0.81698084 3.1918702 -9.214992 -12.15567 -2.6434388 10.8024645 3.379526 -1.5203283 -3.7771084 3.2786694 -1.311512 -7.873318 0.4477275 -0.44531935 -0.16968678 14.140441 -8.545059 -1.1820832 -0.7687638 7.3713546 10.497615 7.83644 1.7172596 -9.790759 -5.3805113 10.489176 -12.814616 8.694479 8.685287 -11.294108 3.9727461 1.1576734 2.9508545 -12.398165 3.3093925 18.317654 8.393989 0.34916925 -6.195098 8.214182 12.999727 -5.456889 -2.5376556 -1.1924791 7.391367 16.602303 -8.44318 -3.686903 5.196071 -9.909305 0.5569004 11.790186 -2.1269758 -17.225815 3.7254674 -5.4044337 5.609361 12.737599 4.0657496 4.6406493 -10.437655 -8.276848 0.4796256 -3.7914488 -4.5014796 11.371318 -3.7156181 20.267576 6.895694 -4.4526124 -5.853924 2.7013383 6.3787947 9.623364 -4.1935034 0.5953425 -0.024826959 7.7310157 3.5444388 -5.5146255 4.8677917 0.34818155 -2.5342546 -14.227809 -3.61895 4.4571476 -3.4157877 -3.342146 0.5208304 -0.18050623 1.1003876 8.243102 0.6470985 2.1203198 3.2343068 -8.136831 2.1077497 4.962697 -1.6181843 -2.0738666 -2.7408462 2.0253224 -8.86783 4.5683837 7.131864 0.16591467 -1.0834515 -2.4051123 -2.4531808 4.272201 4.1527777 -1.566656 5.2219815 -3.092911 -1.2478801 2.6838589 4.1203866 -0.79926276 4.3792005 -1.2084869 -6.954401 1.5083184 -9.704275 -6.171519 0.6158078 -6.6961465 -5.3956203 5.8334713 -1.9779067 3.8450944 -6.208584 5.167365 9.417839 4.2778172 -0.6882069 -6.1891723 -0.7760247 0.72915876 1.9289484 -4.2625966 -5.1986103 -0.4811203 -7.917049 -6.630026 0.4892437 6.2812047 -1.0610011 4.036985 -2.1101296 -3.4520545 0.6527132 2.167548 7.6286077 0.97049755 3.1284616 -2.3005998 1.9904788 3.5433917 -12.108064 0.17342424 -5.1608076 -3.2174497 -7.280071 -4.6377916 5.205441 -8.328601 -1.6384931 1.650169 1.2187408 3.7418487 6.141042 5.700064 -2.9021032 -1.1816192 12.555102 14.862313 3.1459522 5.314723 2.7480764 3.8178022 0.5085422 -8.888583 -8.912513 -4.5382657 6.833998 8.443033 -9.694725 0.6348667 -1.9622059 11.785004 3.966991 0.9085808 -1.8480554 13.645873 -2.1547036 3.484823 -9.964299 2.9666924 -5.2262106 4.886443 4.6569324	Quercetin-3-O-beta-D-xylopyranoside is a quercetin O-glycoside that is quercetin attached to a beta-D-xylopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a quercetin O-glycoside, a tetrahydroxyflavone, a xylose derivative and a monosaccharide derivative.
10986154	-0.42720115 1.7443188 -1.607214 0.026387915 -1.0534421 -0.8104719 -0.1274055 -0.26631096 -1.3887972 2.16351 1.6867447 -3.0479574 0.87845874 0.35394168 1.1019784 -1.1178164 -0.21823505 -0.6482954 -3.9721847 2.2846668 -0.45017487 0.146867 -1.9294043 -0.5182163 -1.8864671 1.6802702 -1.3112378 0.7061761 -0.5176796 -1.9799359 -0.7187414 0.93305343 1.1649127 2.5362575 2.2133694 -0.8199589 -1.6482562 1.0775652 2.8322177 0.4344823 -1.3451998 0.29140738 -1.3329465 1.0572972 -2.115422 0.3658474 0.5736532 -1.0590072 -2.3829393 0.20916483 0.82673794 -0.66895086 -0.025960255 0.50806636 1.9364595 1.5430177 -0.8516337 0.44973445 -0.6799595 -1.0520666 0.1448216 -2.0648308 1.3309546 2.284729 -1.7103655 0.86710024 0.23906998 1.0508682 -1.5179968 0.6093019 0.33935714 1.881443 -2.5447826 -0.013163775 -0.76047534 -0.24137715 -1.1029848 -0.21408314 -0.6522267 1.7293813 -0.9911766 -0.65644497 -1.1399283 2.6407723 -0.2542138 -0.92463195 1.0491035 0.10527605 1.7833127 -0.32279062 -0.53787506 -1.2973591 -0.22383389 -0.11233177 -0.1936034 -0.65131855 1.0876706 -1.5963595 -0.45475316 0.2637774 1.9463128 0.21492475 -1.3835884 -0.29275343 1.5551897 -0.4412996 0.97146374 1.4935025 -0.531126 1.8149116 -0.8040779 1.4058938 -0.15276915 -0.43456295 0.4959408 -0.2853235 0.14900824 -0.047764085 0.890177 1.3900194 -0.23626709 -0.60257304 -1.626676 0.16810155 -0.7819173 -0.053323973 1.7895833 1.458506 -0.5207213 1.0856539 0.93025416 -0.6122017 -0.28678775 0.21869925 1.7756937 -1.026138 0.607918 -0.556572 2.1964927 -0.30570045 -0.4072519 1.6123297 2.3186455 0.9951701 2.3144038 -1.6741872 -1.784771 1.9864504 -1.6704137 0.6412133 0.84394884 -0.043212704 -0.8789306 0.5045867 -1.1439811 1.0310845 2.1666052 1.7447801 0.9370811 -0.9502282 -0.39061132 0.5488666 -0.161266 1.09465 1.3072459 -1.9710066 4.047882 1.4874806 0.13949321 -0.44893086 -1.1928961 0.21225587 1.0298847 0.054944016 0.2767504 -0.15696041 1.9979241 0.1634962 -0.7090076 -1.1224781 -0.7372472 -0.9057379 -1.5267186 -1.7798479 1.4151855 0.6885449 -1.2402098 -0.5262551 1.2232505 -0.07481445 3.4095988 2.5485854 0.32057127 -0.86308783 -0.33521292 1.4119478 1.1912818 -0.53988546 1.531843 -1.0119684 0.06719126 -0.7047801 1.4554592 1.242465 0.40629923 -1.1106585 0.28726095 0.44724274 1.6393534 1.4026659 0.1433909 2.73655 1.5637496 0.21792687 2.2134862 1.8092194 -1.0282152 2.7871795 1.5681515 0.6394465 0.55237365 -2.2061985 0.813846 0.42483413 -2.5495737 -0.19614662 -0.6237204 -1.5029849 -0.38081956 0.5926846 0.26781934 1.6021013 -1.1615657 -0.3883776 0.5296579 1.2768493 -0.67099714 0.43475735 -0.020612821 -0.9619567 0.15476213 -1.4720968 -0.6795328 0.8465781 -1.339035 -1.0720061 0.14732203 -0.8565845 -0.502872 0.12592272 0.9039065 0.11301 0.7974791 3.645388 1.121904 1.6773647 0.85322094 -2.5505567 -0.18842828 -0.064885505 -1.1693572 -1.2314918 -1.7559242 0.032968674 0.95136434 -0.8549923 2.0187957 0.63323414 1.7651861 -0.26586264 -1.5708624 1.4151934 0.8722507 0.5013398 1.579131 -0.17486283 0.8768837 1.0636073 0.28438145 -0.918422 0.8876373 -1.5039972 -0.6232536 0.41597813 1.929938 -1.0190129 -0.31373724 0.81796825 -0.29419884 0.57243687 1.6797692 -1.5311303 0.51120085 -0.4448055 0.7389196 -1.060339 0.15061373 1.0085692 2.6895251 -0.052168086	Hypodiboric acid is a boron oxoacid. It has a role as an inorganic acid. It derives from a hydride of a diborane(4).
84029	-3.9934316 5.9776773 -3.920064 -1.1186129 -7.736733 -12.406265 1.9312749 -3.6147885 10.098016 9.768632 7.2609053 -5.5360923 -10.79791 20.388102 8.336762 -0.16009511 17.489727 -8.256049 -34.435303 13.685788 -6.9654565 -26.009766 -12.84606 2.2661622 -13.249633 4.426527 -2.89744 16.095827 5.236273 -16.323956 9.445676 -4.3561554 -4.903696 16.864073 27.942085 -2.8674326 -9.523975 16.532057 -7.9406934 -6.727352 -12.589414 13.460148 4.9997087 -11.680691 -1.6119386 -9.301407 -1.667461 1.8842254 3.6227195 22.04202 11.897727 -13.742084 15.487295 -0.64822954 14.69552 10.524676 -8.526259 12.442879 -10.371919 -0.5831333 6.394573 -5.680103 -2.0525737 26.70022 -8.962667 -5.395014 9.790382 10.826582 3.41044 -10.278831 -11.834023 1.9005134 -21.617931 4.08436 5.337069 -6.992918 -17.453547 18.700466 5.0509944 12.476926 -13.533169 -0.66205585 -0.99440026 11.446494 7.3395786 -7.445072 10.275572 -8.531956 17.901201 -8.170845 -1.9416935 6.2421584 -4.0931625 1.1613321 -7.604338 5.6226006 5.1992407 8.976826 8.6628685 -9.78944 10.757176 -15.420372 -13.33617 3.0206165 14.838989 12.051098 -1.8586587 -14.558019 -8.182297 12.26763 -14.587334 5.2940187 -0.9345706 -7.9178333 19.788645 -11.252011 1.2323025 5.51257 11.355922 8.459742 7.6214514 7.757622 -9.222378 -1.1752665 15.798337 -32.169945 25.317795 5.3163853 -13.186851 16.525108 5.8223877 1.8418854 -24.389381 21.684351 28.031664 8.062419 9.715104 0.9666523 17.881788 21.656143 -9.971332 -1.7648002 -7.243085 0.27000287 14.602263 -6.8507266 -10.114812 16.748018 -17.77178 -1.3505225 1.63183 3.9951444 -21.237831 7.9710474 -0.72893566 -3.5149457 20.287296 7.058294 19.314154 -15.830401 -19.720613 2.850966 -12.148383 0.7736669 1.1417733 -0.66743547 33.69831 19.036589 -23.05041 -4.321738 13.028184 21.87566 5.4297533 5.1543503 -9.404975 -7.959248 7.856105 16.777206 -4.4068522 1.3162 -14.614945 3.134794 -15.424295 0.3709553 2.5277715 -10.631764 -7.529742 4.009849 4.523641 -1.1642637 6.460916 8.192182 3.9077532 4.906062 11.924662 -1.5597265 8.136617 -2.0998902 2.869389 10.226445 5.671127 -0.14270924 6.8027377 20.409986 6.841231 2.3262336 1.8962021 1.7268002 0.33551377 8.654504 2.59549 -3.7466395 -3.7633913 -12.795177 -1.0403303 9.465598 3.6432526 4.8219295 -0.7830231 -1.7099191 -0.60993004 -11.414089 -1.1787328 8.272525 -7.6223245 -13.992968 -10.515131 3.5776541 4.5618196 4.1257796 5.306543 4.143807 4.1477337 -1.8857453 -3.8266754 2.6416802 7.015081 -3.8183048 -16.06104 -14.103121 -6.4482675 0.7167328 -5.579679 0.73211527 1.6092148 -1.5756257 2.7081263 -1.8999443 -3.9434164 -13.74971 8.040587 0.29095525 -7.461835 12.405928 7.058947 11.532466 5.7992163 -15.070213 -2.4581785 5.810704 -14.863573 -0.2714107 -8.857677 -4.62112 -3.4117584 -2.5308132 5.904174 0.63992935 13.36402 0.9699173 3.0941467 -11.257808 0.18416266 4.1267543 14.429232 2.0245693 -2.0702865 -0.15568137 4.516077 -0.68272823 -15.65896 -8.529381 -3.009503 13.715289 5.846413 -12.217404 -10.312083 -5.1299963 18.255371 7.291332 1.3058622 -13.609217 27.497934 -1.0913672 -4.407304 -25.015633 0.5797253 -6.571381 4.2966695 12.1912155	Clarithromycin is the 6-O-methyl ether of erythromycin A, clarithromycin is a macrolide antibiotic used in the treatment of respiratory-tract, skin and soft-tissue infections. It is also used to eradicate Helicobacter pylori in the treatment of peptic ulcer disease. It prevents bacteria from growing by interfering with their protein synthesis. It has a role as an antibacterial drug, a protein synthesis inhibitor, an environmental contaminant and a xenobiotic.
92727	0.36053988 13.073469 -2.778416 -11.80999 -2.1085105 -11.427568 -11.600766 5.803882 -10.683115 3.5819223 11.939061 -13.065398 0.68194765 10.626567 1.6662378 -4.601157 4.0739975 0.6013107 -16.405596 8.485543 -14.228657 -4.210349 -4.80569 -11.771323 -3.1555219 0.5724503 2.4999218 13.576218 -5.740183 -10.836829 -0.20468631 -5.0313296 1.8900973 7.7354774 2.9788787 9.316806 3.4868364 4.492056 -4.3506575 5.5104866 -5.4994354 2.1465807 4.2248344 -7.1506844 -10.078952 -4.221424 10.228947 -2.919367 -2.7200818 7.8658986 13.00893 2.5724607 3.2101552 5.9966464 -0.5249275 -2.1087658 2.0155733 -4.8999267 -9.874713 -1.9283289 -0.35664585 -3.8195422 4.5582085 7.1494036 -4.8184533 6.0946565 1.5493634 3.2888005 -0.29893678 3.1259904 -1.8797168 10.553175 -8.536393 -1.4906774 -3.7763035 -2.4425085 -6.890683 9.068498 9.106139 14.75348 -3.5726974 -6.217784 2.1749294 6.75594 0.74808574 -7.027478 6.3237014 -0.5370581 18.67038 -4.562891 -2.8973038 -8.370774 -1.7933486 4.209287 -1.7235194 10.039777 -2.4831254 2.3074856 -12.4399 2.843859 -1.5101209 -6.223668 -10.513935 -7.3294945 6.5170803 -2.2406332 -2.9476092 -6.8288 -0.10550546 7.959554 -6.2286325 -11.785182 -11.585679 -2.3351088 10.660959 -7.5962067 5.946855 5.4676757 2.8745272 10.32979 2.3964388 0.2574941 -12.524073 -1.3479016 14.6439295 -16.320154 14.515878 15.095462 3.0284824 4.163331 16.245625 2.4423175 -16.953094 9.889454 12.724737 1.0122321 -2.913102 -5.6098957 9.500982 5.837113 -4.343002 -3.5249393 -0.095008 11.120514 19.779186 -16.774607 -2.0692039 7.5374193 -10.42685 2.0118463 10.783714 -7.7890506 -21.158377 4.0223413 -2.846167 -3.149921 7.926351 4.2689977 6.962159 -13.017939 -8.195982 -1.2283281 -13.214271 -10.382502 6.262383 -7.7392397 21.348078 7.851022 -6.330787 -3.5549269 -4.837707 3.519535 10.634741 -2.1115258 2.109457 -9.356437 13.921678 9.808281 -16.61197 -11.000116 14.768814 1.2429368 -9.888416 3.1613898 10.821291 2.8685255 -9.109119 7.3748603 -0.4460117 6.45449 14.263235 4.017661 1.5479267 -10.8013115 -7.89998 -3.497945 3.2465634 2.0732877 -0.7159362 -1.8006091 -0.6599733 -13.245208 3.1823976 7.2646246 2.367509 1.8405801 3.520388 -2.7306905 9.884149 7.36032 2.214641 6.876499 2.8364499 4.182916 6.9229155 4.947951 -8.058184 2.5280976 0.2869981 -3.8590772 5.056515 -10.699282 -11.189449 -4.6932554 -17.76362 0.32629114 7.997509 -1.7816781 -6.272545 0.50557834 1.5736725 13.200272 -1.4850394 -5.3793364 1.0088868 -0.29336396 -1.0132324 1.3820662 0.3750749 -1.2874889 1.9027605 -7.510379 -4.306258 -2.0695477 1.247139 -5.840181 3.214393 -0.40996942 -10.795879 6.3915253 7.1904078 12.672328 7.2028527 0.007989183 -9.604764 -0.6365088 9.725351 -7.31682 1.4562585 -8.459934 -1.3478583 -5.299688 -9.743131 5.364809 -8.975443 -1.2577937 -2.6518073 2.123169 5.483176 3.8510962 3.0401554 -3.665048 -0.44495097 10.073512 20.865606 -8.016382 2.4856808 5.5995092 -2.9656248 -2.5576758 -14.508494 -9.660718 -10.382489 13.760057 12.513294 -3.7722907 4.2920823 1.442873 10.92319 -0.7489092 9.138822 1.0476995 14.980588 -10.743987 -0.2499331 -12.178514 -0.10986534 2.0892463 0.23769477 7.862219	Lopinavir is a dicarboxylic acid diamide that is amphetamine is substituted on nitrogen by a (2,6-dimethylphenoxy)acetyl group and on the carbon alpha- to nitrogen by a (1S,3S)-1-hydroxy-3-{[(2S)-3-methyl-2-(2-oxotetrahydropyrimidin-1-yl)butanoyl]amino}-4-phenylbutyl group. An antiretroviral of the protease inhibitor class, it is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir. It has a role as an antiviral drug, a HIV protease inhibitor and an anticoronaviral agent. It is a member of amphetamines and a dicarboxylic acid diamide.
5736	-2.114612 6.515777 -4.6812763 -1.4894713 3.0845485 -4.734411 -9.259081 1.5394506 -6.001725 3.7904334 4.8501663 -5.1634884 1.1560174 8.420993 6.2605977 -0.94412 2.6148417 1.2425495 -10.974656 4.6766214 -4.3543425 -2.7458115 0.09391819 -6.79019 -0.069312096 2.1294847 -3.3785725 7.7932777 -0.62515354 -8.285424 -1.1848396 -0.12943448 1.2440778 5.5346475 1.6992755 4.32496 0.1512681 5.729416 -1.4504285 -2.1031854 -3.4187603 -0.37663972 4.583637 -5.462383 -1.5553178 -2.4882903 7.0268855 -6.788787 0.3307515 1.4895011 5.4728723 -2.3893538 6.390421 1.193778 -1.8366029 0.5372496 -3.0551972 -4.9628153 -4.7199354 -1.6051203 -2.6766725 0.7229064 -1.197279 5.1862273 -1.1536019 1.1948203 -1.0578833 -1.5444201 -3.109033 1.983919 0.40223137 3.56727 -2.0211284 0.9077768 -2.0929587 -1.4912903 -2.670708 6.75013 8.74352 7.008915 3.724165 -1.9853842 1.1913984 0.28565246 -0.7408861 0.2372759 2.9843402 -0.64236903 9.255895 -1.6811156 -1.9685843 -5.108468 -0.69075215 -0.036956504 0.2546807 2.4756694 -2.803924 0.18445662 -3.4640632 0.5387626 -2.2230847 -6.063829 -3.7889667 -1.6849303 2.2165258 3.5034175 0.911809 -5.2466307 0.48914358 3.8916106 -4.921591 -4.1715045 -8.073482 -5.696358 5.279334 -1.9420046 2.1469514 3.1836157 -2.604367 6.033625 4.278367 -2.8059824 -4.1016407 0.53917676 8.579951 -10.217079 6.8982553 5.258287 0.88675547 2.964177 7.19895 -3.42405 -9.157277 3.3012094 6.383434 4.9170213 -2.1655734 -4.8100243 0.6243257 2.7593963 -5.1444144 2.1481261 0.3943408 1.1553905 8.187198 -6.638411 -1.1210763 1.6433382 -6.8208666 2.2228997 8.701981 -7.3608623 -9.695257 2.9593713 -2.187873 -2.5614133 3.2400675 -0.6426358 1.9348931 -7.505412 0.4668199 -0.19525068 -7.6909113 -1.3470654 4.4834495 -2.0979233 10.48721 6.8174915 -2.081487 -0.26674074 0.4853117 0.016980723 6.075692 -0.18394458 5.277693 -6.622303 5.125754 -0.12460548 -9.216615 0.30890927 6.8770175 0.8033205 -7.2108126 -4.4186068 4.2859674 -0.32916832 -9.4562845 6.399847 -3.6258805 -0.46701097 9.509108 -0.79959357 -0.23570465 -0.5251818 -3.3005376 -3.8508193 2.7718506 -1.5386808 -1.2662445 0.6724474 4.290253 -9.917028 2.0479875 -0.69353735 2.5264854 0.36458653 -0.9567104 -3.4089384 2.804104 0.63557947 -2.8800938 8.681469 5.4891586 0.3123218 6.975989 2.3542747 -2.7692723 4.1737194 -1.9086275 -2.4484227 4.434809 -9.580893 -5.175144 -3.926282 -7.4368734 -1.5621604 6.222369 -4.3789 3.3513947 -4.0502315 5.0402126 9.237982 3.703634 -3.365355 -1.3296006 2.0499668 -3.1000655 -0.20331942 -0.4285265 -0.49082926 0.32523155 -5.1964693 -2.17115 1.1214335 -3.8434691 -1.9156938 5.4364014 0.43876654 -5.1556983 2.8263783 2.5047936 5.6565022 5.115923 -0.95692927 -4.3069115 -1.8835084 4.843633 -2.9921482 0.26172403 -8.020558 0.9936465 -1.1225303 -5.6048465 2.496767 -4.701713 -1.1220813 -0.5751064 0.6610546 1.3849607 6.0301275 0.28822896 -2.8525686 1.8014407 9.47771 11.33772 -5.6633306 1.0107821 5.933659 -0.15686499 -4.176925 -9.785158 -7.914611 -5.2944493 6.5932255 2.4917545 -0.8373553 6.166381 -1.2997172 4.389719 0.2957246 0.28054297 3.759441 5.5528793 -2.4126499 4.5422935 -4.3891497 3.6461215 5.081064 2.250607 2.599692	Zotepine is a dibenzothiepine and a tertiary amino compound. It has a role as an alpha-adrenergic drug, a serotonergic drug and a second generation antipsychotic.
132282463	6.922297 22.863556 5.2948937 -9.539549 8.323282 -30.511808 -3.418665 17.889793 7.415778 15.464901 15.485299 -17.616096 -4.310292 10.21078 6.12765 -8.399733 8.8445 0.45995814 -44.37897 16.82898 -23.832823 -24.660652 -22.17225 -23.829458 -20.390738 12.260593 4.2707458 24.258509 -9.178942 -16.749977 1.379182 -2.2681181 4.4954743 20.63084 27.683386 10.219154 -0.66941285 29.611197 -2.2760515 5.4832196 -17.853888 -2.7277327 -4.429538 -7.947128 -24.130192 -1.4399773 5.8222923 2.8350384 -2.0440328 19.09187 24.73944 -0.9676315 17.673115 12.339384 24.558819 -8.295848 2.0801406 1.791762 -8.234663 -14.221982 3.9428768 -18.91175 11.521275 25.517775 -2.9280465 -2.4721963 5.5501842 2.729227 6.9747443 -0.19733286 -0.022473112 8.177739 -25.937544 14.911728 -0.7317891 0.95294493 -22.86856 16.22609 5.8226595 8.359886 -16.22567 -12.710568 -0.83227867 12.851878 4.800968 -4.273503 16.4887 7.8539076 24.921873 -14.978781 -3.7174125 2.079503 10.943443 3.2314017 -6.5818114 -2.8473186 16.981184 -3.3688593 9.606404 5.8427014 15.819602 11.00483 -17.26847 -2.8391361 -1.6093891 2.8941765 1.4399104 -0.09067044 9.269161 29.01023 -22.682552 0.77422994 -13.393243 -3.0811095 19.551567 -7.002813 -4.2955723 4.945799 18.973707 19.848694 25.039202 2.234403 -33.079845 -2.1076748 14.677221 -35.57408 36.063988 21.06322 -7.699183 25.571655 18.447163 -2.6737163 -24.054615 25.99683 36.06575 0.67290676 12.782735 2.0861757 36.660748 20.273132 -7.815663 -4.3431196 5.036525 19.973764 38.066917 -31.230675 -13.173133 37.645073 -32.437893 5.857438 21.379435 2.1759772 -28.367067 5.971916 -12.250844 10.305012 28.753578 29.214746 36.62523 -14.196614 -24.797033 1.922589 -28.502573 -13.143892 12.901696 -10.17277 40.46368 20.076736 -20.978264 1.4034824 11.882012 19.15029 12.864102 -7.257711 -0.72446793 -7.240278 35.28509 15.1294985 -10.327086 -10.803861 -0.3428888 -1.5050173 -12.506816 -0.8114345 19.833944 3.5560653 -2.2790391 -6.9950533 6.125194 3.0938406 19.245079 20.148731 2.372033 -4.563516 -4.917772 10.767924 2.7435071 1.194979 1.5157541 0.28137755 -11.927337 -10.842571 16.655203 21.911917 6.050319 -2.0702643 1.4496077 -3.6787796 10.310181 15.291021 3.4302275 2.8959262 -0.037711382 -3.777359 -0.23462057 14.78543 -9.749458 7.78366 17.174389 -5.174487 -5.880167 -6.5586605 -10.819954 12.769554 -27.277311 -12.003741 -11.844932 2.6592815 -0.26218718 2.8182533 -0.14301631 13.485457 -9.187225 -6.7626467 -2.508548 2.8398275 27.669933 -2.802024 -9.270501 -6.612557 4.2039123 -2.6858704 -0.51198184 -6.198782 16.38002 0.5074916 3.696152 -12.111321 -5.8463383 0.83026797 18.615807 7.9041204 3.0253315 3.8086355 -0.054362833 9.300517 8.058195 -29.731861 -11.302448 -3.921359 -6.349085 -13.5341425 -4.6605697 -5.1480565 10.137769 -6.3339686 10.675058 -1.3289566 15.232204 -8.400339 -4.0368633 4.271076 14.067577 -2.3813097 26.418226 15.707053 -6.6490507 -18.90767 4.788072 1.0855633 -0.9345227 -9.443356 -8.495774 -1.1590037 18.188335 -11.975935 -1.9066595 -8.094571 16.480724 -1.4660397 17.87708 -5.9971333 23.64622 -5.626595 5.4404736 -25.84065 1.1413411 6.4445496 10.898016 11.863036	Oscr#26-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#26. It derives from an oscr#26. It is a conjugate acid of an oscr#26-CoA(4-).
118987313	6.3173966 9.69777 3.863451 -14.67742 6.9562798 -11.538731 -5.0439205 10.920677 -10.894251 6.9882407 14.429604 -16.875711 3.06347 0.2989495 -1.3681076 -9.679573 -4.657502 8.586992 -22.43473 1.2261076 -12.676241 -11.303109 -2.7694888 -22.523375 -10.016361 15.645169 1.2752587 19.338877 -11.937017 -13.269009 1.8375697 -10.958878 -3.8597548 11.609907 16.542542 13.1961155 -8.660367 27.480818 -5.109802 12.734385 -4.901915 -16.832106 -3.8162234 -5.270228 -21.458588 1.1549584 -0.97205997 4.1764493 -1.0092393 9.900588 16.06057 4.6310267 13.318084 8.289348 12.347999 -14.80481 3.2521925 -1.0793884 -1.4661174 -9.581275 -2.1048636 -21.783388 6.5662465 24.017735 9.7463665 2.9788117 1.5928684 -3.4323277 6.89645 -6.54654 -1.1690422 -0.6855825 -11.562145 10.879669 -3.2571852 3.7287169 -7.8073874 10.971658 3.0787652 6.351291 -13.236638 -1.917108 0.41679376 13.3187685 3.0494292 -2.5106816 9.271583 6.1375737 25.53713 -9.045422 1.7403213 10.81501 11.785404 -4.2047734 -1.586358 2.492394 5.2651973 1.1433258 9.247455 15.1617365 11.301812 9.952088 -8.292131 -1.6608144 -17.664986 7.420731 1.5234804 0.5411983 8.4129095 20.391811 -13.590784 5.8420405 -19.249147 -3.36405 6.74152 3.0395968 -4.836426 8.289409 11.568633 18.646416 24.575962 6.218559 -15.443693 2.033079 9.086946 -34.60455 19.216452 25.279121 1.2367954 14.231316 22.863558 -13.283173 -10.050402 8.916785 13.460851 -4.180393 9.449191 4.110992 28.29756 -0.9573722 -12.146548 2.9916942 1.7629684 10.228853 23.498863 -29.924595 -6.59896 22.97563 -17.68728 1.6085925 6.848368 -1.0203465 -18.742905 6.21432 -9.842511 6.970411 9.112857 21.957117 29.431576 -2.4707289 -17.677216 8.035928 -13.086956 -15.884917 16.694588 0.577624 11.408013 19.041916 -9.734745 13.600889 9.956145 22.472864 -2.0217478 2.1888444 -5.916999 -2.9957757 31.708466 11.673071 -22.213737 -27.485018 2.7165353 4.747191 -10.848588 -1.581692 15.251999 9.196278 -6.5090466 2.2839308 9.233597 17.379553 8.738322 27.269312 -5.5113606 -4.6127934 -0.12344995 1.8521789 1.6553777 12.503138 8.435153 2.9442744 -12.708014 -2.8250031 7.2581267 6.7523913 6.3307695 -11.344154 1.4909449 -0.99720955 4.1530433 2.5237358 -7.489902 -3.1663337 7.170844 -15.662729 -2.8525593 1.3144398 -10.775553 0.115902126 18.381636 -6.401701 -6.749342 10.660337 -9.95615 6.8724227 -33.36096 0.9270247 -11.813556 -0.024894305 -9.869062 14.828547 2.236363 5.6417623 -10.351777 -10.347915 5.9155936 -0.7537052 21.157425 -0.77203137 -10.205736 0.230211 -2.089802 -3.809672 8.397425 -8.163627 9.640092 7.3537483 1.8607643 -5.0626984 -6.795678 13.994766 9.514633 2.4023612 1.6210743 4.824022 2.0278556 -5.874943 10.96548 -12.634888 -12.769115 -8.591923 6.242743 -10.269211 -2.5668085 -9.872871 15.6757555 0.58578396 4.0652223 -10.735401 15.585346 -6.9672685 -9.692611 -6.6018286 4.5711927 2.321827 6.2872996 20.984682 -5.7490554 -8.132751 13.546369 -8.262589 -7.399028 -2.2203684 -7.6510324 -0.5459553 18.18915 7.0130024 3.4994946 -1.902822 11.83831 8.996011 18.2667 6.7934394 12.037155 -5.162584 7.8601646 -15.002682 3.643093 4.8491235 8.330685 10.238871	N-henicosanoyl-14-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 38:1 obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.
10484	-0.22861095 0.07196535 -0.29564923 -0.4029032 -1.4287323 -1.096589 0.735721 0.5918143 -0.38219312 1.0844837 0.7796437 -0.58582234 0.6586485 -0.69858676 0.3138557 -1.1792607 0.014183849 -0.6004144 -1.1312392 0.947853 -0.6670582 -0.76217264 -1.440387 -1.2187442 -0.76865447 -0.12174236 0.41623312 1.0066285 -0.08345683 -1.4368081 -0.4720431 -0.5081926 0.24152622 1.3445783 0.78316176 0.56896335 0.19087794 0.82473266 0.6700201 0.86030376 -0.066878974 0.95117843 -0.13021876 -0.12253053 -1.0020009 0.33114773 0.1929931 0.23994443 -0.74877554 0.5842507 1.1696458 -0.51226526 0.072655536 1.1569974 0.98228294 0.15343177 -0.05070749 -0.5760127 -0.05382369 -0.4900195 0.30420473 -0.0854565 0.8114025 1.2250288 -1.9424062 1.1683062 0.29653132 -0.38457042 0.0633189 0.111551605 0.47911727 1.110126 -1.989562 -0.18088633 -0.44252014 -0.15253478 -1.4055526 -0.55053264 0.2258468 0.25889015 -0.51159114 -0.4947709 -0.6375827 1.1694361 0.83479726 -0.66415656 0.12354036 -0.26495454 0.035740525 0.44403365 -0.6709871 0.4697124 -0.30260447 1.1542704 -0.47171974 0.14321417 1.1799971 -0.9430679 -0.11956463 -0.764985 0.89610445 0.1454831 -0.27466702 -0.2688669 -0.67159307 -0.23732314 0.14481625 -0.044317048 -0.20928007 1.0421255 0.40274692 0.006551698 -1.3351166 -0.21573967 -0.34903014 -0.25947717 0.63961905 0.82410467 0.15450647 1.0196276 -0.08899148 0.017894955 0.18070728 0.3269002 -0.48525727 -1.0787793 1.5421226 1.0055162 0.41662076 0.73879457 1.2402117 0.0021019578 -2.1426904 1.0653551 0.8718854 -0.27924046 0.25029504 0.10508476 2.638657 0.9538653 -0.6728338 0.18686116 0.15055852 0.91202265 1.3961319 -1.903327 -1.0535053 0.98690605 -0.6846274 0.6139617 -0.37155008 -0.12782344 -1.4203948 0.3961901 0.4735468 -0.52212137 0.9024321 0.40499538 1.1025087 -0.7489622 -1.1701618 -0.21388927 -0.4515115 -0.5667505 -0.10573326 -1.2494498 1.3525065 1.138403 -1.5292361 0.25487265 0.37940466 0.56703484 0.3554027 0.60290295 -0.07025878 -0.3366574 1.7474892 1.7539905 -0.3396648 -0.8206648 0.45328498 -0.4226473 -0.6667603 0.90206754 0.51205623 0.23781128 -1.4282975 0.5126722 -0.28609046 -0.11805035 1.8813492 1.0713794 0.5043131 -0.44457874 -0.11364579 0.20170027 1.4702458 0.4996727 0.68644524 0.31973368 -0.5717829 -0.2358369 0.88219804 1.5850568 -0.58586043 -0.4255433 0.52513427 -0.054333374 0.2568602 1.049495 0.14059773 0.2821898 0.27085972 -0.14030494 1.723162 0.5138405 -0.83929604 0.33374017 0.57298255 0.5585114 0.5036416 0.9372276 -0.94893086 0.42213905 -1.5727292 0.44144392 -0.6173828 0.6630612 -0.7369047 0.597494 0.20767348 0.63450384 -1.2509744 -0.51180774 0.7618885 0.5127607 -0.13156223 -0.16068092 -0.9506087 -0.30546755 0.9057376 0.06582677 -0.29363784 -0.26120442 -0.5632886 -0.7232565 0.46944702 -0.020317696 -1.3807671 -0.12887475 0.7933483 0.3964759 0.91742384 1.040068 -0.05512663 0.44453728 -0.050350256 -0.6246569 0.00090862066 -0.37255493 -0.6252175 -0.91467494 -0.56310105 -0.2840068 -0.20103654 0.45933065 0.7805081 0.71436393 0.8230541 -0.59627855 -0.7705549 0.12259714 1.3285223 0.9877806 0.26363194 -0.8659096 -0.09905554 0.6072977 -0.19818014 -0.027541906 -0.74106795 0.5654999 -0.57250726 -0.45284417 0.77707684 -0.9992964 -0.07346955 0.34648407 0.20469773 0.057020403 1.9538523 -0.705212 0.6792402 -0.8096057 -0.37217018 -1.6627216 -0.13640606 -0.0632807 1.084665 0.446433	Ethanethioic S-acid is a thioacetic acid that is acetic acid in which the oxygen atom of the hydroxy group has been replaced by a sulfur atom. It is a tautomer of an ethanethioic O-acid.
72551479	9.801331 29.924267 5.6151733 -12.670871 5.5521717 -30.5978 -9.888563 15.4502735 -7.532311 21.794847 30.422974 -21.82249 3.7390847 10.870538 8.478741 -10.949845 12.80632 7.3404922 -46.428757 17.452774 -19.991697 -18.410067 -16.783617 -26.655886 -22.707201 13.608369 6.5151696 31.009005 -12.470108 -19.687263 1.0386368 -6.889833 -2.5502927 19.91137 35.865135 16.937069 3.2545743 30.122158 -0.75837123 9.509124 -9.44527 -11.527068 -8.53299 -8.984981 -29.13214 3.1790862 6.627158 2.8276265 -5.7594233 16.346468 30.288736 7.8004775 20.989765 17.408302 21.418623 -12.895229 0.76718974 1.6770579 -7.321259 -18.728561 5.0101748 -24.854015 10.778629 31.829294 -0.19470161 0.17813596 8.187431 1.3511922 10.351908 -9.014996 5.7283726 4.053278 -24.703894 12.231648 -1.6329358 8.49507 -20.390966 20.367943 11.194216 9.459968 -13.813726 -7.181719 3.5134737 22.89736 5.307617 -4.357559 11.289085 5.2612166 29.919117 -21.034418 -1.4061427 1.8096279 17.847124 -0.8948871 -8.827297 -1.8541564 12.012346 -1.2822311 8.113314 9.190596 15.976578 11.083987 -18.51438 -3.441602 -10.471274 5.066795 0.20337306 3.2216291 13.187566 31.082054 -23.78495 -2.304991 -25.837952 -8.949207 12.711323 -0.26002705 -13.728308 12.542332 21.586288 24.384195 34.588413 0.0116433725 -20.946186 1.0021528 23.166094 -44.292995 39.660538 32.310474 -11.660337 33.519203 25.584503 -9.455388 -22.872452 22.22491 36.60254 -6.6814604 12.410911 0.37911707 40.062534 20.440676 -5.8646665 -5.874039 8.981499 21.814884 37.979404 -40.72018 -11.230757 38.319244 -33.385662 2.354837 15.354145 -2.8213263 -35.600864 7.477255 -11.63778 8.501901 19.345348 31.527325 40.9201 -15.5896 -25.703892 8.391839 -23.667845 -15.713903 21.09331 -8.115406 32.32943 24.174477 -18.435606 4.8780165 6.1058216 20.688929 11.685023 -2.1396086 1.4819438 -2.802184 38.795815 12.202139 -11.762158 -10.891097 1.3252643 1.2755905 -11.815056 -2.5018084 24.974976 4.5971847 -6.707402 -6.759144 9.752763 7.6313663 17.321934 24.66036 3.874126 -6.7510195 -0.8099785 15.693862 10.067586 1.6725346 5.2172656 1.8392572 -7.376103 -7.903263 15.058897 14.292119 9.088957 -4.400013 3.0398135 -11.033784 15.420903 9.068058 0.06427938 8.18871 10.532636 -8.33199 4.7833633 7.521957 -3.6685092 -0.4650802 19.673603 -8.331549 -9.080372 3.8931859 -14.551968 12.179293 -37.62238 -3.296683 -17.334757 -0.9463007 -4.7882795 6.1182566 6.4489264 14.643767 -7.9186974 -12.279229 3.4993389 1.9194949 30.683426 -7.0771475 -14.363089 -12.9607935 2.3822677 -2.140177 1.6432204 -8.657189 12.474852 5.4403424 -2.4494665 -8.958544 -9.233889 15.34968 25.466948 10.73771 3.7622693 4.0523148 2.7871697 0.66026676 16.69381 -23.876057 -17.640045 -9.181912 2.6265326 -15.029963 -9.267931 -8.231491 9.735957 -1.474607 17.711187 -3.339903 20.198723 -9.463859 -6.8114557 2.7551734 10.281781 -0.16737692 19.053175 23.019888 -4.981899 -11.175772 11.435674 -4.6118126 -7.414849 1.8317205 -12.446475 4.3422637 21.774477 1.0521574 1.768694 -12.3144455 17.184809 4.0370045 18.183418 -2.3149605 21.120703 -7.5720515 8.022182 -19.484472 1.2174704 9.522633 7.0062494 9.252504	(3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA(4-).
97663	-0.3853122 2.3004732 -0.56521803 -3.0003414 0.5810584 -4.1797676 0.27826276 2.3921397 -1.9297358 0.782448 1.7672558 -3.7917633 0.38637424 -2.0495274 -0.85646147 -1.6374018 -0.5489127 -0.55985904 -5.088489 3.3409717 -3.2211893 -4.2318463 -0.8725348 -3.433639 -0.7240429 1.2224164 1.8272178 0.7365848 -1.8006939 -3.6618836 -0.13993126 -1.560151 0.9181674 3.0185378 1.559776 2.6753335 -0.91123396 2.9359252 1.2061878 4.173914 -1.8591652 0.4533894 -1.2192987 0.2556703 -3.70379 1.0684416 -0.28765672 0.9733578 -1.9296131 2.8759036 2.3333347 1.4554684 0.21431495 1.3255291 1.7513896 0.12130081 0.8637991 0.7272949 -0.16825992 -1.6648608 -0.09753519 -1.9858218 3.669823 2.210655 -3.081317 2.4226475 1.9601746 1.6233689 -0.6882773 1.0459145 1.1866537 2.080358 -3.3829963 0.46095246 -2.2302265 -0.72029006 -2.042749 0.03374903 0.24602982 3.0468583 -3.5994916 -2.4755366 -1.5721437 2.6345193 2.387121 -2.6231658 -1.0518601 1.8472149 1.9552891 0.51987576 -0.681263 0.36322287 -0.88302827 3.3569705 -0.33692586 0.88485235 0.81981134 -1.1327164 -2.040658 0.19188806 1.7987121 1.074978 -1.5686666 -1.8023148 -0.44213086 -1.6322628 -1.3724073 0.15458906 -0.84973323 1.1636508 -2.3504071 -1.2795172 -2.6426523 0.39288634 0.38066366 -1.2440854 1.4065216 2.5275805 0.7219853 2.6079686 0.6427684 -0.4067261 -2.7186108 -1.2963545 0.7639592 -1.3441105 4.23267 3.8937502 -1.2186162 0.21425492 3.3650174 0.7891766 -2.1450958 2.8570232 2.6735182 -0.8571303 -1.4195645 -0.8288963 6.130552 0.0764361 -0.26449373 -0.23014909 0.54499596 2.4832098 5.0986104 -4.288775 -1.5468912 3.0200036 -1.7258308 0.6980604 1.6984463 -0.63622814 -2.4175053 0.81842315 -0.3524482 1.113606 4.0324073 1.8872832 2.731206 -1.3583989 -3.7670662 0.08297642 -1.2764645 -1.8422903 1.1471428 -3.3786023 5.491829 2.1260273 -1.692468 -0.3014934 -0.74766856 1.9743382 2.237565 0.29721677 0.017032653 -0.34051895 5.8864975 2.836018 -3.6215332 -4.3612742 2.4316645 -1.9463713 -3.5328908 0.79180664 2.8834682 1.867809 -2.0090504 -0.5373999 1.4636966 1.5538465 4.297107 3.0693648 1.583532 -2.031876 -1.6303128 1.0463585 1.0877934 1.0277134 0.9788645 -1.8016996 -3.1469686 -1.3829385 0.9875025 1.4702781 -0.59234446 -0.7937922 1.8390404 0.9898365 2.4447443 2.023671 0.8705493 0.87235 0.37154877 0.68127877 1.8402809 0.71000695 -3.3198254 -0.46961933 1.8919699 -0.12366854 -0.76087856 2.57963 -2.1195626 2.0161173 -4.212254 0.7881489 -1.7069223 1.4709687 -2.647459 1.7712814 -0.02949807 2.4820623 -3.3668232 -1.4952824 0.7339489 1.0155057 1.2292933 -0.20600766 -0.9498773 -0.8407921 1.0892617 0.39924377 0.2622033 -0.38305 1.0463059 -1.6550659 -0.65738016 -1.040436 -1.8654013 1.0254477 2.9959288 1.8028656 -0.7661718 1.2626245 -1.9850497 0.04122365 3.197805 -2.8312793 1.1071464 0.18647535 -0.089700714 -3.5370452 -0.04353574 -0.49237046 1.129335 0.3224899 2.6938927 1.6003766 2.9731798 -1.3725983 -1.1030244 0.5483153 2.0374732 2.4373724 2.7034864 -0.36517867 -0.89477646 -0.61927295 -0.44944316 -0.9273485 -2.7161257 -0.35351968 0.76090276 0.5995912 3.0831993 -1.0361056 1.5593834 0.7766604 1.6593935 -1.0743762 5.082202 -2.148467 1.9423386 -1.7402726 -0.8092548 -3.5874152 0.3834477 0.5596773 2.9170034 1.3832732	Beta-L-aspartylhydroxamic acid is a non-proteinogenic L-alpha-amino acid that is L-asparagine hydroxylated at N-4. It is a hydroxamic acid, a L-asparagine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a beta-L-aspartylhydroxamic acid zwitterion.
5282095	-1.2138779 2.3344848 0.46137312 -2.3875108 -0.404902 -5.060336 -3.883048 -0.37237194 -1.1888969 2.28303 7.831378 -5.7568183 1.86421 7.0818906 5.036504 0.403739 3.7899714 0.89575267 -7.879931 4.167945 -0.95512295 -2.9718444 1.2089266 -4.466676 -0.9085301 0.101123095 1.1065413 7.600761 -1.9002069 -1.6234053 1.0246556 -1.7493011 1.7321954 2.8139267 3.1403785 2.7528553 0.6036491 2.1056437 1.0312519 -1.187373 -0.29936597 -0.089892164 -1.2693748 -4.4122777 1.9932258 -1.7283444 3.921246 -2.3464565 1.9093163 3.650624 3.4753733 -0.23040769 1.7485199 1.8414875 -0.7328963 0.875511 -4.354735 -0.10062179 -0.7004227 -2.1907897 -2.3874216 -1.9796256 -1.755521 3.0676124 0.798861 -2.1131022 0.82352024 0.080107264 0.25506684 0.15923765 2.7381995 -1.1499138 -1.0220859 0.87040174 -1.9150579 -2.5506732 -5.148192 7.446315 4.769899 4.388682 0.5163243 -2.2323303 -0.75391924 0.57539505 0.8839721 -0.6597699 -2.3777807 -2.5450726 7.203143 -2.7099519 -0.7300033 -2.9409301 1.8482413 -0.64269894 1.6131746 0.5702486 1.2945055 0.8334142 -2.7397902 0.40311894 1.9607828 -4.1841607 -4.5689254 -1.1837107 0.79419774 2.2757802 -0.3985018 -2.8510528 2.4269469 -0.23086603 -2.324672 -0.744379 -2.8482208 -2.0106995 3.9048352 -1.6890545 -0.87442267 0.7682013 1.1613891 4.3468776 4.455722 0.007509973 -1.4180775 -0.51080513 5.358039 -6.233792 3.812674 3.8271346 -3.9620717 2.2672906 0.9189284 -0.37210503 -5.3863335 -0.3712618 5.710513 3.218132 -0.3824736 -2.4691272 4.2531605 4.839149 -3.2350981 0.22286832 -0.44001496 1.8659463 5.9109077 -6.6363873 -2.4848804 1.4828916 -3.8778787 1.1588085 3.801243 -1.4154338 -8.950502 2.3074384 -1.3218825 2.9354532 2.9582376 1.5967742 2.806367 -4.0342674 -3.7350411 1.1891005 -0.1955488 -1.9418628 6.2298727 -1.1939394 5.834704 4.357374 -1.6584784 -1.5778396 0.52315414 2.919248 2.8984284 -0.9348811 0.40896842 0.13560048 3.4547942 1.5179818 -3.1277547 1.3873992 1.4260821 -1.4015758 -5.5984077 -2.5407927 2.592923 -2.1994655 -3.143892 0.9377641 -0.31329942 1.530912 2.2001696 0.9103378 1.5845504 0.22506964 -1.8619244 2.0172086 3.6844625 -2.1322546 1.1962608 -0.013113052 2.6328692 -2.301361 2.4359183 1.7908847 0.1613654 -1.6063622 -0.9568746 -2.1301672 2.918612 0.77319705 -1.3058132 3.362331 1.1083502 -2.5594087 2.293653 -0.8571704 -0.0033902973 1.636755 1.0088998 -2.1591392 1.9287477 -2.162853 -3.7374232 0.94976455 -4.092376 -0.6620446 2.0706558 -0.8245819 0.10394412 -1.875635 3.2685912 5.0416284 0.8206376 -1.6612371 -2.073372 -0.43880597 -1.2316829 -0.093909085 -2.161039 -2.5432127 -0.5771196 -2.695117 -1.1251855 -0.8785547 1.8189206 1.1577305 -0.39998335 -0.0781365 -0.98264784 2.652195 0.7382111 3.7109232 1.8354859 0.6016655 -0.8936267 -2.1584706 1.5919588 -3.662597 -0.8728899 -2.6824832 -0.2480041 -4.780455 -3.3660765 0.9095137 -3.2346501 0.88405013 1.4126122 0.7084781 1.3156902 1.5824071 0.8743583 -2.3091416 -0.14801379 5.125298 3.6243114 0.8432389 2.5307395 3.5694742 2.713223 -0.97668624 -6.046893 -1.3399843 -4.2480416 3.0610795 4.9316087 -2.389267 2.4659662 -0.35118872 4.080296 2.2307954 0.024481602 0.76539546 4.1054053 -0.6143721 1.9420851 -2.7202158 0.93806916 -1.0372148 2.5515647 2.8473415	5-hydroxyconiferyl alcohol is a phenylpropanoid that is cinnamyl alcohol in which the hydrogens at positions 3 and 4 on the benzene ring are replaced by hydroxy groups while that at position 5 is replaced by a methoxy group. It has a role as a plant metabolite. It is a catechol, a phenylpropanoid and a member of guaiacols. It derives from a cinnamyl alcohol.
6426854	1.6085294 2.5795667 1.7545948 -6.591107 3.4093542 -6.481469 -2.5019107 4.1742406 -5.635611 2.9692094 6.4495225 -8.611243 1.2985617 0.11747745 -1.5702986 -4.826428 -2.7584746 3.3614967 -11.264505 0.5253836 -5.318467 -6.087999 0.50907564 -9.930726 -3.0397782 7.089905 0.035591055 9.679551 -4.603905 -8.101897 -0.2728345 -7.1599255 -1.9224603 4.7615814 5.974815 6.2733793 -4.741677 14.747837 -0.112611026 9.245207 -4.252164 -7.1303434 -1.8253702 -2.0946178 -11.359021 0.64905375 -0.0027947724 1.1981207 -0.15469955 4.4721994 7.855875 1.985099 6.8735023 3.070796 6.625263 -6.267795 3.148221 -1.5924952 -1.0365715 -3.5823672 -0.7111091 -10.014122 2.5716925 10.190187 3.1734252 2.3497703 0.76024926 -0.946296 4.2501154 -3.7376194 -0.3669439 0.9330102 -6.141464 5.438392 -1.9756731 0.97167623 -4.272957 3.9902623 1.1854132 4.160772 -5.7111077 -1.9470868 -1.3478383 6.3065453 2.7553546 -1.3588134 3.5292277 4.0174465 9.61078 -3.3903337 -0.33084887 5.4267035 5.235202 -0.5517075 -1.2597249 1.1658703 3.4407892 0.3532816 4.3044696 5.3068643 4.849355 2.547755 -3.184266 -1.3642502 -11.107001 3.4914672 0.33697814 -2.5594823 3.8586655 10.064431 -6.254089 2.9449587 -9.671309 -1.4188914 2.8780525 3.7515252 0.25545344 4.2594714 4.89849 6.8019357 11.312455 0.83060724 -5.631364 -0.89821833 2.2933822 -16.942835 9.548776 12.946322 1.1514364 6.4999785 10.597792 -6.743201 -5.0230403 3.793727 5.6662908 0.06727258 3.7672617 2.002922 14.504827 0.2992701 -7.0793147 1.7220279 0.021350086 4.519596 11.934016 -13.511349 -2.123862 9.392466 -6.862635 1.2902805 3.2420995 -0.22401847 -10.736517 2.1285179 -4.8893137 4.3601727 5.049007 9.237786 14.689826 -1.0369581 -9.514025 5.1817784 -5.0077696 -8.627676 6.777598 -2.1218598 4.904937 10.352248 -3.619535 7.7862597 5.70947 10.151786 -0.44850698 4.514775 -1.0426459 -0.100208834 15.467949 5.0655575 -10.919936 -12.913159 3.7243977 1.4705744 -5.458386 -2.2868986 7.0548644 3.4318657 -7.275921 3.3102455 3.931206 8.660738 7.1252937 14.481074 -1.464761 -1.8843979 -1.3359022 0.14510602 1.5152538 7.717693 4.4951277 0.96297073 -7.3444533 -1.4698592 3.0032146 2.599973 2.9767947 -4.590871 2.2839413 0.24226592 2.5375466 2.6881576 -4.6775975 -0.8740827 3.240081 -6.8070555 -0.3883459 0.22356156 -6.4691644 -0.8867881 8.701764 -2.4573805 -2.5387836 6.7046695 -5.653452 3.929821 -16.047314 0.22859727 -4.650049 1.0968925 -5.206087 5.301464 4.081936 3.7970982 -6.0442266 -6.777775 4.1747804 1.7880228 11.327331 -0.60195994 -5.2615247 1.0367074 -0.70303106 -0.50897187 3.2334573 -2.6089773 3.435534 1.1824739 1.2128806 -0.014296681 -3.849248 4.785929 5.1920195 2.585342 -1.590314 1.3647933 0.83330405 -1.5309079 6.721593 -4.9734797 -4.929826 -4.9042034 3.9415343 -6.6176176 0.102537334 -5.1733336 7.243072 1.9493418 0.63797134 -6.4045715 7.728494 -2.6311467 -5.915823 -2.6190507 5.123816 5.953887 2.860624 8.030709 -2.4922347 -3.9080958 4.061456 -6.422052 -5.150707 -1.2669454 -3.0018876 -1.1429567 7.0469203 4.2369914 4.241716 -2.712669 4.2845216 1.89694 11.169613 4.400233 6.1477036 -2.8117673 3.4963007 -10.152657 1.8175405 2.8608952 5.3317084 5.8297157	O-tetradecanoylcarnitine is an O-acylcarnitine having tetradecanoyl (myristoyl) as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine and a tetradecanoate ester.
58539301	-0.3073703 7.7826667 -3.563579 -5.914595 3.2726636 -4.6260595 -11.983166 3.6032329 -3.58473 1.7147231 10.175521 -7.045267 -1.4582931 9.1513605 3.6303158 -1.71999 4.8554487 0.9328222 -9.889791 7.586911 -7.117462 -1.946253 -4.420629 -7.7146864 -3.1019068 -0.9388371 0.47946614 10.491666 -1.9966911 -4.3763328 2.8844812 -1.0861561 4.411643 8.445171 2.7204165 5.438315 4.0654793 5.2033033 1.5235088 -4.112111 -3.9820461 1.6307487 0.8318846 -3.1011753 -0.61888164 -5.158821 8.377045 -8.020187 0.014024451 4.855693 6.541049 -0.98730654 6.3517256 2.931694 0.44754943 1.4987288 -2.0583768 -0.625249 -7.1477337 -2.143105 2.757055 -0.55341357 0.06176746 5.4952464 -2.063964 0.41641155 0.64066964 1.2710279 0.3200282 2.7201073 -0.011901248 0.48460692 -3.9340873 -0.033083096 -3.5144315 1.4265946 -4.475339 9.717401 9.14734 8.609468 -2.8368328 -5.9792037 0.59696007 3.6901808 1.2194785 -4.302218 -1.6072669 -2.0997698 11.800888 -3.5886354 -5.13582 -5.397254 -0.9059104 2.5012863 -0.57025594 3.155843 -1.4955786 -0.83155346 -4.953106 1.9945238 0.1550315 -6.180736 -7.3894844 -3.7879543 3.272558 1.8642936 -0.39315405 -5.598691 0.18386146 5.914444 -5.339819 -3.3022623 -4.699199 -2.3126895 9.156525 -6.8983974 1.7770374 4.8983393 2.282167 7.277479 4.166311 -3.551104 -5.5094514 -0.46436793 9.367385 -7.533554 12.624028 4.7554584 -1.9953853 4.5084705 3.5371065 0.16785608 -12.379091 9.286737 8.8709 3.058855 -1.0278083 -4.3343015 5.4806814 7.7557397 -0.737325 -3.2798567 0.8144511 4.750735 5.6066513 -7.804543 -5.3025794 7.349094 -9.629631 0.70083284 6.633565 -1.5458033 -7.3196716 1.9218309 -0.870014 -1.4437573 4.715596 0.060708642 3.603641 -7.361517 -4.263867 -3.1885288 -9.489194 -3.2225718 4.546751 -7.2269845 11.713152 6.5182242 -4.648411 -3.6835885 -1.4785956 -3.8568852 8.732928 -3.6567893 3.837072 -3.0200462 1.5643908 1.3546271 -5.062396 0.50907195 5.7074814 0.54242224 -1.8431718 0.20174478 6.5226364 0.6578027 -4.5814147 3.457805 -1.5697901 1.1823651 10.520563 -4.0739093 0.03595376 -1.7564762 -4.486061 -2.208644 0.58468586 -3.9005556 1.5939333 -1.1284647 4.540615 -5.9517503 2.829146 4.904582 -0.47042882 4.7992263 0.5626776 -0.19658488 5.406153 5.0443487 -2.4739003 6.2478895 3.370309 3.3083901 6.344711 2.7249324 -0.4584791 -0.30608663 -6.121096 0.7674947 6.9180846 -10.964526 -9.111249 -4.4025164 -5.1156707 -0.39319414 7.4497037 -6.752166 1.9242271 -2.496197 -3.412126 6.2732005 1.3883066 -3.820765 0.84025466 4.8572035 -1.261105 2.3908603 0.992213 1.3080871 2.743587 -6.960145 -5.2989545 -0.23296206 -2.430338 -1.5700147 6.047714 1.4173098 -6.380206 1.1119167 4.7247276 5.120303 10.975456 -1.5477828 -7.7006574 0.52896106 4.965607 -5.4177294 1.0479861 -8.212074 -2.594837 -2.8599968 -6.0571976 6.288612 -7.002586 -0.69945604 -4.830415 2.592847 2.8650959 5.81141 0.88660187 -2.0643082 3.5820541 6.531714 13.927075 -9.324296 2.1470811 2.9981303 -2.6155903 0.9186403 -10.490133 -5.129494 -4.119646 7.6089706 5.1917577 -3.4438124 3.2722945 -2.5120006 2.8990927 -5.4140973 3.8805978 -0.27030078 7.837141 -5.232042 2.5746794 -7.0832586 0.14585921 2.8638074 -1.8316042 4.575367	HG-10-102-01 is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-{[5-chloro-4-(methylamino)pyrimidin-2-yl]amino}-3-methoxybenzoic acid with the amino group of morpholine. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an aminopyrimidine, a member of morpholines, a monocarboxylic acid amide, an organochlorine compound, a secondary amino compound and an aromatic ether.
589098	-1.6663182 3.6281636 -1.3302484 -0.840926 0.6349227 -5.366279 -3.9240966 0.6270788 -1.4567976 0.24799204 2.3875484 -2.0236313 1.5056735 4.269048 2.5750012 -0.4891148 2.6790748 1.5742439 -5.375689 3.9317763 -1.6781331 -0.6201649 1.132352 -3.2612648 -0.45507002 -2.6566563 -0.9857255 3.8397768 -1.5324836 -2.630965 -1.7613643 -1.4250821 1.5131721 1.6800843 0.5105854 2.9701333 1.0955578 2.673537 0.12233464 1.3547429 -0.4257011 2.1317613 0.4625767 -2.5544944 -0.70622635 -2.42992 3.2555456 -0.84373224 0.06334849 2.0840962 3.7263775 -0.06979635 1.9687852 2.2124052 -1.1667143 -2.1825137 -1.5649917 -4.1107225 -3.0622673 -0.42783374 -1.7664762 0.5212331 -0.79158056 1.4925988 -1.7553351 1.6168691 -1.6239089 0.68338704 0.40487942 1.1748378 -0.73451626 2.968293 -1.269917 0.2882019 -1.0250177 -0.5256355 -4.300315 3.1319928 2.9157596 6.381883 1.1768754 -1.5959795 0.45007437 1.7867607 -1.6888778 -0.84989446 0.5939821 -1.9775606 3.2836313 -0.60033894 -1.2775595 -1.4504288 -0.32312864 2.027025 0.56524944 0.93966913 -0.18643758 -0.27645147 -4.173692 -1.3930242 -2.528551 -2.0127532 -3.2309194 -2.7204306 3.0372384 0.001445204 1.6064322 -5.536078 0.114178 1.6728721 0.2098055 -4.3801146 -3.4720893 -0.064235285 4.463038 -2.3534887 3.360055 1.1464418 0.8088899 2.8977718 1.5559751 -1.159112 -3.7164512 -0.48510513 5.0491414 -4.478703 3.210447 2.2002978 1.426985 1.8486557 4.5196366 -0.80639786 -5.2481174 2.7594008 3.7496758 2.2962878 -1.7662125 -4.3084054 1.0970029 5.7952924 -2.4082103 -0.5118607 -1.3126582 1.8534167 6.548427 -3.586456 -0.8314299 0.91868955 -3.833992 2.5665498 4.575435 -0.8708788 -7.825398 1.4391263 -0.29843628 -0.17591399 2.6325583 -0.86380184 1.8913232 -5.4736238 -1.3248446 0.57041603 -1.7280226 -2.408634 2.9422033 -3.550165 5.5511093 2.76535 -3.182932 -1.6475897 -0.8501773 0.031688064 3.304141 -0.32262304 2.8688405 -2.0726075 1.8270266 1.0929396 -2.3180697 -1.5296004 6.0913224 -1.1088095 -2.113813 -0.5714047 3.2363555 -1.4778818 -5.717732 2.820355 -1.1433522 0.24914159 5.148577 -1.0899361 0.238139 -2.015323 -3.7390878 -0.4849195 4.2051616 -0.40490162 -1.1078153 -1.1427237 -0.080618724 -5.5706573 1.8306208 1.5527618 -0.39027563 1.4471195 1.8189306 0.3477217 4.203374 3.419812 -1.450639 4.439615 0.55123687 -0.7355399 4.4047613 0.5725973 -2.6493495 1.4439774 -0.59368527 -1.7388718 1.4912817 -3.500793 -2.8884728 -1.7094488 -5.356111 0.23432975 2.7188935 -1.1307315 1.4633313 -2.265094 1.3969781 4.807659 0.5747374 -0.9150831 -1.2619469 0.39933494 -0.5246686 -0.09951657 0.32379106 0.026709002 1.145758 -2.2182837 -2.098537 0.03389643 -1.1022531 -2.9237998 1.7082844 1.0834624 -2.3216023 2.303732 1.7619156 2.7011757 1.1579807 -1.8366493 -3.2831402 0.8037859 1.582329 -4.1507983 1.8170809 -3.026451 -0.69599634 -1.2030761 -4.1326756 1.0395703 -3.7875803 -0.8209033 -0.8613155 0.6883404 0.67511356 1.3931204 1.7186117 -1.541183 1.3122703 6.3226504 5.5575047 -3.0515335 2.8798923 2.0530047 -0.45718896 -1.5244627 -4.3241405 -4.5937343 -4.281746 3.9500046 1.9368036 -2.7807546 3.5366962 -0.7568386 2.6382024 -2.1533642 2.429903 1.2318888 4.586344 -2.4203622 1.1779968 -1.5518047 0.5475697 -0.27637774 0.8384224 3.6425943	Methyl indole-3-carboxylate is the methyl ester of indole-3-carboxylic acid. It has a role as a metabolite. It is a member of indoles and a methyl ester. It derives from an indole-3-carboxylic acid.
443200	3.2224607 16.151295 0.8181217 0.71555084 1.4588395 -19.528254 0.27782875 8.719317 8.498388 7.949153 8.594768 -9.292527 -4.208677 11.832028 2.3397036 -3.288163 7.1227946 -1.050447 -25.167765 12.210118 -10.340117 -11.840193 -12.57878 -5.8452983 -12.665881 2.0759647 -1.4512651 10.824286 -3.347825 -8.308721 -0.75811076 1.8678441 3.622313 9.709149 15.465749 3.4679275 3.019274 8.387649 -0.4279884 -4.4262433 -8.140971 5.580175 -3.5561695 -6.2390175 -11.912933 1.1734507 6.1914306 1.1786984 -1.4068602 6.9572353 12.995475 -1.764204 7.1321883 4.9062915 12.331834 -1.0055501 -2.748972 -1.1705 -8.349957 -8.210637 4.7414784 -8.256517 8.446877 11.565415 -4.8880777 -0.10404724 3.3174126 1.8034639 4.930668 -0.11796972 1.8001552 7.4303713 -14.9784155 7.185689 0.06562242 1.3079299 -13.234686 11.015941 2.1275048 3.968017 -3.75061 -7.6069355 -0.42875528 2.1584532 -1.4994824 -2.0081995 12.916661 6.124227 11.327 -6.54081 -3.2065938 -5.670508 5.104436 0.52336055 -4.8299456 1.3368706 11.709403 -1.6347772 4.1070404 0.12170187 8.590224 5.467807 -11.8723135 -2.7425025 2.2339637 -2.1801472 3.1227005 2.0497048 5.1805086 12.706125 -10.3276825 -4.29019 -4.9362254 -2.8946514 13.009245 -2.603112 -3.351469 -1.1712241 9.596842 6.6603346 10.561907 0.3414137 -20.703506 -0.48377585 5.9471292 -13.346118 18.234282 12.48729 -4.405745 14.905383 5.273848 3.6446598 -13.742537 11.724824 22.174883 0.64844406 9.8010025 2.0978289 16.782417 10.832687 -2.5590982 -1.8168149 1.934756 8.09379 22.55971 -11.703687 -5.5251346 20.384079 -14.648621 5.0698113 13.480763 -0.065758154 -19.27988 1.2662493 -3.661765 9.239904 16.117567 14.935715 15.6002035 -7.960674 -8.697137 -0.6359774 -17.699532 -4.149802 3.712712 -7.2475014 27.667126 6.3801703 -9.293691 -1.8173555 8.585293 8.343864 10.4706 -5.8392467 -1.1101835 -3.8750076 18.151962 6.457132 3.2730734 2.5378458 -4.3135767 -1.7691736 -6.6658187 -2.0120857 8.045466 -0.91060865 3.592514 -4.5823154 2.7838926 -4.814764 10.251674 7.0167737 4.5281897 -1.7492671 -1.5773894 9.614744 3.8253355 -4.1191816 -5.3549666 -0.98355997 -6.4083204 -6.4339027 9.615494 10.970594 7.0552177 3.6661353 -1.0829378 -3.900584 7.087968 9.334012 5.039563 2.3595285 -3.43977 3.9377718 -2.1234174 7.7304287 -2.3721042 8.865796 10.846706 -2.852054 -4.128383 -12.334036 -3.139976 6.035923 -9.707724 -10.345884 -7.321307 0.022788335 2.6681817 -2.2503917 3.0993495 9.286633 -0.8127455 2.220757 -4.5509887 -2.2570534 11.38959 -1.9875895 -6.1951547 -6.3949914 2.6054826 -3.3469157 -2.73072 -3.4613552 9.228518 -0.85865474 -1.3759453 -6.3208466 -0.39776462 -0.797839 6.874387 6.7857866 3.6107733 4.1233683 1.9820127 8.173244 -1.4658049 -15.759431 -5.472068 1.6430075 -4.16943 -2.684516 -2.0599906 0.062250182 4.948104 -5.6774607 6.2608933 0.3329282 3.8835893 -3.0927198 0.6020129 5.626558 5.1327176 -7.2113256 18.070576 10.981531 -0.5078786 -11.755906 1.0144602 3.915433 4.5884886 -8.523153 -8.18013 -0.017735094 8.580425 -11.360672 -1.2646126 -5.9181223 6.781183 -0.102650434 4.6892424 -7.57096 14.438266 -7.2608047 2.4977953 -10.622003 -6.046451 4.2847805 6.02332 6.0977035	4-CDP-2-C-methyl-D-erythritol 2-phosphate is a nucleotide-alditol, an alditol 4-phosphate and a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-CDP-2-C-methyl-D-erythritol 2-phosphate(4-).
442530	-1.0768902 7.304541 -3.364724 -5.591934 -0.60220784 -8.985182 -6.374101 3.4297771 -1.7439734 0.55386966 6.638438 -6.23579 -0.96650165 7.6405773 3.1654043 -1.3256814 5.97726 0.978182 -12.7543125 6.1950445 -6.5064135 -6.9405026 -1.8676764 -6.446624 -0.5072669 -0.53263795 0.9143088 8.581566 -1.7258623 -5.6844993 -0.44028974 -4.5211763 4.3779445 5.911413 2.0596068 5.8056526 3.3016655 3.0531569 -0.11590016 1.4105791 -4.1951227 1.5683932 1.9345967 -6.1898084 -3.4064345 -4.435341 6.525299 -3.6546197 -0.78366905 7.009708 7.5652504 1.3043197 4.613754 4.7898474 1.4400948 2.0743835 -3.6598473 -2.8605063 -4.6463656 -0.057858635 -0.66221696 -1.5084829 0.62277 4.9954147 -3.5672996 3.3365793 2.9694948 4.6154575 -0.6201144 4.0385313 1.2739565 3.2680705 -3.9776714 -0.13191816 -1.9030851 -2.3852992 -5.5521884 7.6910434 7.4358625 10.090005 -2.6119378 -4.5230217 1.1719607 2.836692 1.008947 -3.9702265 -0.108802974 -1.8945448 9.489234 -2.1210537 -0.57815623 -4.2799625 -2.1964877 2.7988062 -0.938553 2.753814 -0.27980217 1.0591294 -7.1223917 -0.5492081 1.1541588 -5.3670287 -8.865364 -4.276932 5.133619 0.4933126 -1.7099941 -3.205991 0.0043269545 1.1109082 -4.1020727 -5.6941304 -3.7714646 -1.3919979 5.7929745 -4.970908 3.0700395 2.271635 2.581741 7.391246 3.0240526 -1.4366344 -5.8615575 -2.6404502 9.077851 -7.555835 9.044072 7.2294235 -2.2708485 2.313913 7.546243 1.5027725 -11.18458 6.392002 11.187765 3.5901747 -2.0003514 -4.108787 5.782608 6.5338974 -1.6594099 -2.7956007 -1.2548083 5.484697 9.812208 -8.981971 -2.7611802 3.8019674 -8.761072 1.0201284 8.571299 -4.6139264 -13.886113 3.2184749 -1.540775 -1.1176895 8.72299 0.058872163 0.47725022 -8.222809 -5.919946 0.40767625 -4.577942 -4.899123 4.17848 -6.2763987 15.765882 5.535603 -5.6570296 -4.6405845 -2.5106084 2.1975968 7.466028 -1.3920794 0.8368974 -3.9150662 6.701317 3.0931811 -6.8329754 -1.6880052 7.123289 -1.6955365 -8.670891 -0.39074266 5.0920167 0.40152466 -7.0228643 4.428163 0.96937114 2.1631293 7.397626 2.0462158 1.3189538 -2.625251 -6.351955 -1.8589144 4.0039244 -1.1475608 -0.3884281 -1.1930828 -0.5181555 -10.276094 2.0478516 5.897186 -0.182312 0.770307 1.562043 -1.4756911 6.366984 3.2324057 -0.8606745 6.307106 2.328312 -1.3912027 4.953405 2.1891422 -4.2422175 0.5640044 -0.4651329 -1.7706969 2.7442899 -6.8468237 -6.712505 0.4002729 -7.6804547 -0.74659836 3.9725316 -3.6503036 -0.54073083 -2.0711198 3.5451534 7.253327 1.678191 -1.2783937 -1.8954983 1.3167256 -0.04176615 0.52116424 -0.8448945 -0.18300526 0.17904913 -6.4742713 -5.570587 0.83150816 0.6575152 -4.6214037 3.8695958 0.6270238 -5.276318 0.025786892 5.388482 7.921708 2.579051 1.4587588 -5.338579 -1.2525561 7.8356624 -5.05761 2.386861 -5.209549 -0.74870557 -4.311394 -4.9779453 2.0660422 -7.479124 -1.0114369 0.7779401 1.2985438 4.0700665 3.6677585 2.9108732 -2.900561 2.4358418 11.076134 11.366737 -5.7622952 2.0916905 5.2091384 -2.7587678 -1.2553964 -12.956821 -6.316487 -4.4385695 8.845651 6.4204435 -3.82781 2.4556937 -1.284295 7.8782754 -0.8324515 4.5795846 -0.52134943 8.107173 -4.9182897 1.1678061 -6.546931 3.743309 -1.3076026 1.3573464 5.692097	Ochratoxin A is a phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid (ochratoxin alpha). It is among the most widely occurring food-contaminating mycotoxins, produced by Aspergillus ochraceus, Aspergillus carbonarius and Penicillium verrucosum. It has a role as a calcium channel blocker, a mycotoxin, a nephrotoxin, a carcinogenic agent, a teratogenic agent, an Aspergillus metabolite and a Penicillium metabolite. It is a phenylalanine derivative, an organochlorine compound, a member of isochromanes, a monocarboxylic acid amide and a N-acyl-L-phenylalanine. It derives from an ochratoxin alpha.
101096301	1.0794111 6.2379923 0.9465044 -1.1805242 -0.62412286 -6.627942 0.53858244 2.7503705 0.7326031 2.7451148 3.3178673 -3.056161 -0.47559804 0.5034622 -0.39132264 -0.638597 1.4254818 0.31465513 -7.306937 3.7913609 -3.7733216 -5.205737 -3.9941401 -2.833417 -4.090092 1.0884744 1.1670158 3.3689342 -1.9357641 -2.4771304 -0.7223862 -0.97687656 0.20643093 2.4628983 4.0928383 3.3069801 -0.1578729 3.761079 -1.1385188 1.343987 -2.5064476 0.52662 -1.0816839 -2.3532505 -3.7183719 1.4611716 1.3276219 0.7570196 -1.2276938 1.8390356 4.1984677 0.6356923 1.9278497 1.9953114 3.730112 -0.71783453 -0.010464221 0.5769227 -1.9859271 -2.8393946 0.16376004 -3.4501662 3.361573 4.804801 -1.124485 1.0236884 1.6837906 -0.2694232 1.7818592 1.3034221 0.6626641 3.4043686 -3.6653962 1.730249 -0.37286398 0.01624915 -3.305691 2.2123637 0.23651648 1.7095199 -1.5803927 -2.4226184 -0.63489026 0.49410224 0.15397447 -1.63062 4.118999 2.1991577 4.85335 -1.0189332 -0.39392415 -0.790997 1.3895721 0.2780655 -0.82239676 1.7598696 3.458537 -0.9923524 0.5558459 0.527171 3.8598087 2.1978014 -4.0433455 -2.9556086 -1.3184851 -1.9932872 -1.3449033 1.423882 1.4512533 3.2773724 -2.3354995 -2.4288018 -1.7119936 0.33384043 3.2263856 -1.0494677 -1.6018549 0.480153 1.8346848 2.5042484 2.8893025 1.4132757 -6.9236836 0.10313819 1.1110477 -3.1238718 4.7092996 5.2080946 -0.7964055 3.069469 3.0530956 1.8576164 -4.4142327 3.7674017 6.3925066 0.086229645 2.5336633 0.26490274 7.5352387 1.8462367 -1.2120956 -0.090415105 -0.5292134 3.2997596 6.320937 -6.627433 -1.3513336 5.1784263 -3.2384326 1.9228162 3.0979671 0.890227 -5.5019464 -0.035672292 0.097367495 2.5845869 5.835739 5.1168356 5.291177 -1.5019101 -4.1511965 0.9512593 -3.9109406 -2.1253204 1.1277996 -1.8523152 7.058168 0.604383 -3.7711782 0.5872864 1.6114035 4.509663 2.9617696 -1.7237488 -1.8856634 -1.0765148 7.1345377 4.1221094 -0.49171248 -2.675966 -0.7357567 -0.7740712 -3.5511491 0.95712787 3.0064683 0.6584865 1.40437 -0.42190963 1.3900478 0.6121267 2.3514209 4.871146 1.7479563 -1.7967896 -0.5241341 2.368987 3.0288544 0.8751972 -2.232274 -0.85289323 -3.3196123 -0.78032684 3.7385345 2.721579 2.2476447 0.596495 -0.09245789 1.2670004 2.3513196 3.7711496 2.0765362 -0.4299324 -0.7397309 -0.9395428 -0.014169812 0.9335637 -2.555807 1.6079985 5.5167394 -0.7217651 -2.466455 0.7696838 -1.0001495 3.3058498 -3.9698617 -1.8115147 -2.1631556 2.3801258 -1.9022337 0.9807381 0.79345727 2.3294222 -2.0418437 0.23530364 -0.1839368 -1.5838176 2.8563375 -1.4135445 -2.7384057 -2.0036883 0.18331863 0.6215296 0.14476284 -1.0804753 4.234171 -0.81442827 -2.44444 -0.8708335 0.23931262 0.8158427 2.7375383 0.8250789 -0.22712979 0.9125485 0.25259313 -0.27274662 0.49155772 -4.3958826 -0.75802386 1.2793955 -0.41930974 -3.1293879 0.41605374 -1.0353932 2.1501226 -0.8740154 2.5473478 -0.86222047 1.702486 -4.0986514 -0.0409261 1.8225031 0.37620994 -2.6404777 5.3078637 5.382108 -1.6898327 -5.1999927 0.36864194 0.7173918 0.93063736 -0.9132365 -2.2143176 -0.047681436 3.5444338 -3.0426445 0.10589966 -0.24956113 2.8950436 0.35614118 2.848945 -2.3121395 3.6069489 -2.4709277 0.20711458 -3.3049197 -1.6029592 1.1042222 3.8497689 2.9083555	L-erythrulose 4-phosphate is a ketotetrose phosphate that is L-erythrulose carrying a phosphono substituent at position O-4. It has a role as a bacterial metabolite. It derives from a L-erythrulose. It is a conjugate acid of a L-erythrulose 4-phosphate(2-). It is an enantiomer of a D-erythrulose 4-phosphate.
5460271	1.4247859 4.200811 0.5129843 -1.9883447 -3.9645133 -5.1233773 -0.0373028 -0.29334533 2.6419957 2.1293476 2.4544504 -1.1103791 -1.6546143 3.3828714 -0.17171898 0.8268707 4.778623 -0.70021486 -6.487419 3.58107 -1.7624006 -7.1203327 -3.160855 -0.67103964 -2.4386435 0.048644125 1.4175212 3.9928813 0.09921922 -1.8065121 -0.09414738 -2.8292289 1.1703837 3.7890203 4.562953 1.3212172 -1.0141973 3.3540373 -1.658219 1.4778476 -4.446317 1.7789818 3.8604422 -0.87373495 -0.82205856 1.4623628 0.96084434 0.03897082 -2.9344764 2.6311576 4.44222 -1.6961632 2.0375834 1.2167137 1.955777 3.7333999 -1.1355516 3.0347378 -1.4385307 -0.34868678 3.1010578 -1.7840024 -1.8650103 4.3930326 -2.419577 -1.4442639 2.1084487 3.3486814 -0.21904215 -2.9823568 0.367451 1.6436381 -3.8302004 -0.5967808 1.2388281 -1.6464319 -2.6346107 3.904236 1.8071262 2.4054554 -2.603905 -4.1131196 -1.0358185 1.5371269 1.5599054 -2.671364 0.6203094 0.036393315 2.9622378 -1.653486 1.0102088 0.64994323 -1.9059469 1.5368184 -2.8921974 2.30165 1.9487641 0.5448808 -3.206359 -2.040214 2.6321707 -2.8208928 -4.8809094 -1.5450133 3.5511107 0.2989769 -2.2013142 -1.7953861 -0.92676365 2.867238 -3.2509549 0.041851163 2.3337102 0.2903361 6.37566 -2.0563302 -0.2756394 -0.50744236 2.9682834 1.7950081 1.6733649 -0.22129136 -4.252691 -2.2736084 2.8545313 -4.4635816 3.2379732 3.449961 -2.3768122 2.5582345 -0.09452179 1.9423829 -6.7048345 1.8109481 7.277127 2.7788255 3.1829808 -0.20274037 5.9669504 5.1435423 -0.59075576 -0.5409703 -1.3177515 1.7476537 3.9582765 -3.0710697 -3.6743705 3.861995 -0.82112706 0.044718906 0.89766896 1.8604182 -4.878508 -0.45086214 0.34243116 1.790066 5.536905 1.3429973 2.5629458 -2.248767 -4.607795 0.45048127 -2.9226441 -0.4221747 -1.4977592 -3.1927066 7.6748238 1.7485307 -4.979247 -1.7886902 0.52460486 3.2002208 3.0858436 -1.4318894 -0.3919852 0.00848382 3.3457181 3.7166939 0.4727944 1.7862477 -1.6248958 -0.6543703 -5.6367016 1.747457 0.73976845 -1.5246187 -1.7625924 0.51141727 0.75115657 -0.0024137348 3.6573777 3.5810223 2.531388 -0.76836145 -0.9339717 2.7119765 4.0898323 -0.028703436 0.21884486 0.4619279 -0.83005685 -0.4990626 1.8479441 4.0472765 2.176519 1.084966 2.4204903 -0.16752267 2.4439483 3.9107237 1.8855243 -0.12086931 -2.2181787 -1.7406276 1.7807137 0.10303123 -1.35 -1.7703987 0.75524414 0.69395864 0.528517 -0.7927072 -1.6697596 2.7233691 -2.125053 -3.4124982 -1.3125216 1.1706121 -0.37311238 -0.73690337 1.4007521 1.0477481 0.5833519 0.391917 -0.64695036 0.4426861 1.8542259 -0.84011966 -2.5729825 -3.738935 -0.348372 -1.0291123 -3.4945858 0.74148875 1.3825728 -2.034957 -0.8400435 1.9827236 -1.1011941 -1.8959646 3.4732516 0.88680226 -2.6402614 2.3738787 0.40983292 1.900059 2.3736587 -2.7348778 0.95863867 0.6127753 -2.7758617 -2.471084 -0.91905147 0.3352036 -1.3950106 -1.6241224 2.4848242 0.041178957 2.5791917 -1.5984789 1.5387409 1.1775173 -0.38120675 4.1921988 3.2730155 2.1930227 0.80757964 -0.70063967 -0.94964266 -0.42346653 -3.323313 -1.8410804 -1.2536517 0.7052455 1.7799582 -3.9146802 -2.2065635 -1.0737422 3.4509974 1.2512671 2.4815319 -3.989204 7.345622 0.053738125 -1.256579 -6.142588 1.074404 -2.4727829 3.5364652 2.993019	3-dehydroquinate is a hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 3-dehydroquinic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (-)-quinate. It is a conjugate base of a 3-dehydroquinic acid.
91846154	-1.1593974 5.895753 3.6875129 0.46778613 0.93235266 -15.63165 1.3207068 -0.6035774 9.769867 2.8135774 -1.1890693 -4.50756 -7.0985003 6.046139 3.5767946 -1.486318 3.8300624 -5.8731456 -18.688925 8.293314 -3.9128006 -11.30714 -8.18602 -4.053367 -7.47331 2.2868626 1.2948934 3.9864438 1.38675 -4.4464507 1.3000153 -0.6268061 2.8790653 6.561659 13.141347 0.07490082 -3.57712 7.136884 1.8706973 -0.061340384 -9.253104 2.457375 -1.2121489 1.377716 -2.2834508 0.6398238 -0.27584115 4.552631 -0.68964684 15.465731 4.950172 -1.9802952 7.0521383 0.0152523 11.074189 0.63596785 -2.9398205 6.5312047 -2.2994797 -1.2194037 3.0202856 -5.798463 0.38416344 4.1649475 -3.9408927 -0.65808725 2.523142 3.4736001 -1.4944353 -6.537246 1.1541282 3.7094626 -5.8660674 3.7598264 1.1680344 -4.37785 -11.304816 8.883671 -1.7398968 1.2929865 -5.502096 -5.754895 -3.4743772 1.5955082 3.0904622 -0.8247643 7.5504546 1.9944205 5.197513 -3.0855474 -0.571134 -1.0688121 -0.053636387 1.6020775 -0.4161209 -3.722245 6.777851 2.6648254 -0.09671653 -2.6315417 6.3700666 -0.22144993 -10.191578 -0.20393461 7.570672 3.4234333 0.44785953 2.3756254 1.8287592 2.4258883 -5.023184 4.490701 3.9659805 -2.3641062 10.944687 -7.186545 -3.6064327 3.0540159 8.079243 5.556984 7.4467235 1.879997 -9.456864 -3.051973 3.5705757 -14.394525 10.814915 5.845585 -9.449046 6.096166 -0.46923995 3.1323695 -7.721181 10.571445 16.50948 3.5547285 4.9488583 -1.8958023 10.522424 9.861678 -5.835608 0.6833385 3.4688773 2.595163 16.642847 -4.418091 -6.5372124 11.414303 -9.40674 1.9328929 7.8835244 2.574137 -7.2879677 2.4650826 -0.6475514 5.4213676 13.315371 6.9516616 14.02246 -3.5613475 -12.806967 1.3203499 -5.7889547 -0.95111793 4.386534 -1.8026897 21.509272 5.173764 -6.4437494 -0.028382793 6.045833 8.168315 6.102453 -2.4652133 -2.0810277 1.6589465 9.201034 8.243743 -1.7574252 0.09927672 -8.242127 1.5762069 -7.9140935 -0.35787368 1.3101085 -2.9557772 3.40028 -6.92693 1.6722039 -1.5757699 5.320943 4.027891 1.4959962 4.9243765 0.6769729 6.345865 0.92926466 1.1384029 1.423604 1.1683338 0.6912157 -0.8823481 4.036938 9.125875 4.1647325 -1.0070779 -2.4321995 -0.042648338 -0.24690866 6.0500636 2.218366 -1.3605573 -6.280802 -2.7987 -4.357179 6.2058644 -1.6210015 0.6898702 4.092567 -5.80476 -1.8569258 -1.9422694 -0.085596636 7.2279353 -2.6310039 -7.770133 -7.3898606 1.0184418 4.1127105 2.081549 0.91573966 1.6018461 2.7311423 2.2144625 -2.595312 0.3831883 9.119228 -0.084600136 -9.787178 -4.607957 -3.6267405 -2.6074858 -1.6417795 -0.5101658 7.0073094 2.0843587 0.8733401 -5.521774 -1.5062253 -1.5706134 2.2941613 2.8033726 -5.0501494 4.418139 5.974556 7.2091007 -0.21895409 -11.339064 -5.9309177 2.75986 -6.073222 -4.1901674 2.1726332 0.10149707 1.2777636 -3.3369732 6.0447617 2.7121565 6.072119 -0.4494243 0.39233512 1.2960901 0.3645777 0.023700505 11.384832 11.860168 -0.23107219 -5.1829367 5.2435904 4.723939 1.4091674 -3.0444508 0.9559758 -0.62079185 7.2307606 -6.554413 -4.5546103 -3.8879318 9.0273485 3.235818 2.3219564 -4.0859647 13.387605 -0.6111465 3.4827971 -10.152789 -1.2301517 -2.8914964 5.636189 3.3162076	D-Manp-(1->5)-D-Araf is a glycosylarabinose consisting of D-mannopyranose and D-arabinofuranose joined in sequence by a (1->5) glycosidic bond. It is a glycosylarabinose and a partially-defined glycan. It derives from a D-mannopyranose and a D-arabinofuranose.
70678565	-3.4889073 5.7947135 1.2103344 -0.028395534 -0.025799673 -21.543728 2.5013165 0.41739815 10.899708 4.292178 0.8833058 -5.5709605 -8.435279 4.517668 5.3670735 -3.436206 3.3570733 -7.744393 -21.84433 10.988744 -7.4587183 -14.193144 -9.240985 -5.852038 -6.8693037 1.2208042 2.2201827 6.099129 -1.197905 -5.0252323 0.26676315 -1.0097291 3.1033258 10.317455 13.480399 2.7821746 -4.98882 9.865434 2.4972248 0.40672553 -9.539555 5.4889297 -0.5165762 1.8943183 -4.6628537 -0.14612237 0.7596269 4.160407 -3.0279772 19.327454 6.6650734 -0.92640316 9.985634 3.981373 13.005066 2.3395398 -5.573024 9.342746 -3.4811451 -2.9594452 6.0250006 -6.4159837 1.0640694 4.885542 -9.2912855 1.7181263 5.401295 4.096901 0.757228 -5.281804 2.954913 3.0724308 -9.594082 2.7662945 -0.9913478 -7.8327627 -17.498583 11.257627 2.0533257 5.374001 -7.709082 -8.696662 -5.4016943 4.514548 4.936544 -3.818373 4.097277 3.771686 7.538095 -2.1698823 -1.5745741 -0.82051057 -2.415474 6.076153 -2.0932856 -3.348836 10.707004 0.009332381 -0.5030046 -2.952245 5.8150344 -0.994262 -13.770694 0.32203218 7.9015517 2.9473383 -3.5579426 -1.1871307 1.5190916 4.566117 -10.220026 4.632263 3.051586 -2.1664684 11.723653 -7.7470913 -2.0800896 7.0644054 8.060784 9.783916 8.856555 2.2985067 -10.251838 -6.9479256 7.6990576 -16.087078 17.015184 6.991221 -11.310559 7.847367 0.9656572 3.5018792 -11.122471 15.631421 18.70103 3.3532772 6.284844 -3.4426494 15.245353 12.162524 -6.9804997 -1.1130322 2.5549774 3.3855937 21.38688 -7.732867 -8.119094 14.597538 -9.666608 0.97184074 8.515754 1.016478 -5.8612747 1.6996505 1.1476566 5.400381 16.872353 6.7778287 17.304306 -3.7861829 -17.17124 0.9486307 -9.320706 1.0111871 4.3675737 -3.877971 25.615181 7.3972526 -12.0733 -1.6622791 9.220787 10.65936 8.702436 -0.8519559 -2.965819 1.4343554 14.59044 13.549277 -3.4914823 -1.6301916 -8.530214 4.1393237 -10.934141 0.5570435 2.1776624 -0.7808225 1.6700671 -6.673777 3.4741797 -0.6161643 8.4232645 6.001673 5.236186 6.6497087 0.6210322 4.2308116 4.83742 2.0345488 1.0682546 0.71180105 -2.6221495 -4.0845346 6.588175 13.281149 4.530965 1.1729811 -0.332191 1.1706305 0.7815753 8.387484 0.4942695 -2.1374807 -6.727551 -2.2567382 -1.6617421 7.740105 -2.4644582 -2.3591006 3.472744 -4.887862 -3.542227 -0.3676605 -4.4422083 8.95472 -3.7076237 -9.637529 -8.2485 5.29082 3.8859878 5.0339823 0.35193646 5.3285055 1.4938338 1.9154956 -1.9723955 1.9499356 9.989159 -0.70973265 -13.80331 -6.037755 -2.9716096 -1.4479983 -1.7626541 -0.77715135 5.291478 1.0451556 4.2669473 -7.3423038 -4.0696917 -3.2805302 3.6765802 4.131529 -5.1991143 5.7354627 3.272764 7.583807 1.1328588 -13.144864 -4.439311 3.1607575 -4.9927535 -5.837062 2.7348695 -0.32974276 0.6911077 -4.6672997 6.391478 5.589398 8.294563 -0.4491018 0.67135656 -0.3946549 2.1785362 4.183683 14.437085 11.254092 -2.0301795 -6.601632 7.189649 4.634324 -2.275289 -2.7243226 2.7483282 2.291438 10.448893 -9.775419 -2.8191621 -3.4686704 12.345123 3.657052 8.469656 -9.018892 16.50243 -2.8874218 1.9606977 -14.25444 -3.0279937 -4.3004527 9.879907 4.1340637	Dermatan 6'-sulfate is a mucopolysaccharide consisting of dermatan with sulfate substituents at the 6'-position of the N-acetylgalactosamines. It is a sulfated glycosaminoglycan and a mucopolysaccharide. It derives from a dermatan. It is a conjugate acid of a dermatan 6'-sulfate anion.
10498463	-0.88112575 4.7963395 -3.469712 -3.8455384 -0.44546852 -8.352495 -5.407419 2.0332253 -1.5541434 3.3415177 8.55005 -7.3451915 2.2836678 11.232989 7.052228 -0.60849744 6.234194 0.9642581 -13.250448 3.419533 -1.5750258 -7.3362756 -1.0964884 -7.244877 0.109935164 -0.6194663 0.8246162 12.504464 -2.7293215 -2.2486436 0.3042041 -1.3854867 4.69389 4.2943044 2.5008426 3.545433 1.5656428 2.777622 -0.6823401 -4.711942 -0.949337 3.1953888 0.9521108 -7.987007 1.1720448 -4.28311 7.9866495 -4.5018687 1.8317388 7.617078 7.335775 -1.7100917 5.07044 4.998064 -0.33176228 2.7110841 -7.547237 -3.7912161 -3.4365072 -2.661091 -1.1940123 -2.1274505 -3.186809 4.6870346 -2.1266448 -1.9469755 2.913628 1.2884717 0.25207746 4.0534105 4.7258306 1.1299115 -2.1639047 1.5079966 -1.3592324 -4.0377207 -9.092071 10.68737 8.927875 4.664913 0.23595485 -4.0952606 -0.7681154 -0.0011242703 1.2743921 -2.4362133 -0.9459932 -5.549628 10.715806 -3.8727133 -1.6524197 -5.974069 0.38339323 0.91452193 1.1518196 2.5711436 3.039612 0.40536943 -3.8565981 -1.031052 1.554347 -9.525401 -9.460128 -3.0803044 5.1344886 3.2453792 -2.116092 -5.132776 2.8468933 0.15990037 -4.6294847 -2.416098 -4.394337 -1.5037781 7.7375317 -5.995467 0.42590982 -1.3046842 2.9519458 9.0373125 5.56289 0.40639502 -2.6266866 -1.3786917 9.276821 -10.932683 7.629457 7.201343 -4.701692 4.49532 2.9576197 0.79110444 -10.458977 1.2329601 12.679549 6.1209817 -1.3859007 -1.3242383 6.569212 10.141471 -4.723597 -2.2931516 -2.0320654 6.4206743 9.713626 -11.1808815 -2.3607287 0.8451227 -9.357269 2.5923073 6.4241357 -2.7965512 -16.386965 4.2812586 -1.1005996 1.2604156 7.656094 2.9229698 1.4534817 -9.560513 -6.014517 1.221935 -2.187735 -5.176119 6.402988 -2.8472812 10.551514 6.3301992 -4.4606166 -6.0677195 -0.5325686 4.2468543 6.181037 -2.075382 -0.076997966 -2.5908039 4.94382 3.5311975 -4.202211 4.4349017 3.4162352 -1.5267218 -11.639331 -4.118401 4.8475437 -1.6016114 -5.480155 2.0113478 -0.3471191 1.6655002 3.1939745 0.9847957 2.576947 0.22814809 -6.1965847 -0.17274117 6.5057516 -2.816841 -0.97607666 0.5922835 2.9104457 -8.46201 3.282686 5.180277 0.21606427 -0.13606739 -1.8100176 -4.1496196 4.4843388 1.7401526 -2.3226268 6.1342497 0.35567167 -4.6330347 4.7836914 1.581586 1.3196746 2.807046 0.07516715 -2.871671 4.2803793 -6.324344 -6.738326 -0.31624222 -7.4687867 -1.4639196 4.3566055 -1.87357 0.7004266 -3.2452536 4.6108828 8.45163 3.3650875 -3.4568138 -3.2930493 0.023535736 -2.370991 0.2163314 -1.4139789 -6.558057 0.47898695 -5.0553513 -5.5903482 -1.364927 1.3336296 -1.0632039 2.1839724 0.183265 -2.3418107 1.8238466 2.2018235 8.028647 2.813608 1.6906104 -3.9455342 -1.3975096 3.7515607 -7.5025344 -0.15590793 -4.948302 -1.9499387 -7.5004234 -5.8975635 2.4392307 -8.455872 1.8294381 0.6267959 2.1075802 1.5829107 4.392454 2.5183263 -3.7977204 0.9478097 10.69274 8.95396 -1.4410273 3.6287158 5.1736765 2.9664683 0.0578255 -13.337444 -4.591275 -7.08293 6.155261 7.0706015 -6.532342 1.7078177 -0.7438954 11.332967 2.9800508 1.3428204 0.95349395 9.260814 -0.26104814 1.668355 -7.2166395 3.3401632 -3.223914 2.5752015 5.6655354	Monotesone A is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3' and a prenyloxy group at position 4'. Isolated from Monotes engleri, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a member of 3'-hydroxyflavanones and a trihydroxyflavanone. It derives from a (2S)-flavanone.
69980	-0.24744001 3.3186822 -1.5314745 -0.29237086 -1.2817025 -2.200947 -2.933993 2.2613995 -2.792109 2.0574076 4.969755 -3.2691183 1.6428293 4.65791 1.3135201 -2.4610987 3.2198029 0.8338751 -5.2706327 1.5542338 -1.8794512 -1.4486923 -1.1665175 -1.7301613 -2.4171567 -1.0392377 0.51083463 4.4598064 -1.7212038 -1.7841166 -0.6298212 -0.8236414 1.4911718 1.545173 3.134057 4.38926 2.339724 0.3828811 0.38131818 0.7915093 -0.31741995 -0.9542364 -0.19465339 -1.3979504 -0.36829212 1.2895314 4.0328574 -2.7857506 -0.50500464 -0.0045173466 3.3610737 -0.15693128 1.5549976 1.4195948 -0.40797484 0.4074452 -3.2434905 -2.394446 -1.4389721 0.33107474 -0.44146734 -0.034086987 -0.69544894 0.9897256 -1.077215 2.3682928 1.1512436 1.5003989 1.4555677 -2.485606 1.9508697 0.011398308 -0.33373666 0.65683573 -1.013879 -0.44684625 -3.4387026 3.743257 3.2245712 3.636229 -0.826211 -2.9146218 1.1939553 0.42125943 -0.58369344 -1.0598587 -1.1713781 -1.08162 2.495601 -1.6863273 -1.2833333 -0.8003736 1.1187763 0.02344153 -0.83052874 -0.18738796 0.75548226 -1.0683522 -1.6003562 -0.5536813 0.28953627 -2.109136 -2.5013416 -1.8051602 -0.06659389 0.93134576 0.14069569 -1.4254259 2.7773752 -0.9467504 -2.9326026 -0.55498004 -2.481648 -1.3429044 1.1874691 -0.9872315 -0.49723774 0.7810212 1.1907148 3.105529 1.8259864 0.34318236 -0.38246694 -1.5904657 2.585818 -4.1476874 2.9091454 1.9195783 -1.3271407 -0.18211901 0.9706787 0.11921173 -2.5579152 0.42349327 1.7275333 1.0502719 0.054804653 -3.136808 1.5375724 2.9081674 0.91427827 -0.63912404 0.07975452 2.6501565 3.3258922 -2.4923756 -0.4677331 2.281875 -2.167366 -2.0620856 2.8271303 -1.4576107 -4.6039815 -0.4065284 0.3374211 -0.2826011 0.7423146 0.060029447 1.034913 -1.8731933 -1.7930613 2.846978 0.1481451 -1.1521409 4.0985765 -0.026214376 2.535514 2.224718 -1.04181 -1.9818858 -0.17924376 2.3881283 1.7407122 -1.3649478 -0.111818045 0.014323503 1.9855748 -0.7529977 -0.5923687 0.17748675 1.87873 -1.3167683 -3.1814713 -1.3815234 0.36745885 -0.83126414 -2.7087028 0.04824865 0.15320478 -0.9927622 2.4904845 0.21646778 1.1126411 0.12868655 -1.2919022 0.38451487 1.2321513 -1.5142297 -0.14997923 0.31753597 -0.70974207 -2.3902867 0.28503162 1.5091164 0.9907596 1.3923846 0.48881397 -0.8124628 3.6633484 0.769944 -0.87935174 2.4896152 1.9133537 -0.94242966 0.72726995 -1.9354551 1.4951729 0.48356777 -0.34231052 -1.637701 -0.13389999 -0.7603126 -2.8603392 -0.8661958 -0.7978748 1.3191389 2.8269186 -1.9305606 0.15954514 -1.4288561 0.54956204 2.8716662 1.8181314 -0.58625704 -0.108634084 -1.3599244 -1.6967145 -1.1225533 -0.64313495 -1.0462842 -0.5336671 -2.9281085 -1.3025455 -0.5750195 0.762956 0.31146967 0.3617301 1.3790878 -1.8639177 2.4752555 0.66003 2.360203 2.842611 -0.03668738 -1.1617888 -1.5530584 2.363106 -2.0921836 0.26491073 -2.5649765 0.3133479 -2.5309215 -1.7239313 -0.4315698 -3.9128723 0.6136254 1.048402 1.2607181 1.2918699 2.3694835 0.40285805 -1.3129083 0.5877588 2.3960752 2.302083 -0.6085465 2.7612505 3.1707323 1.13441 -0.06460488 -5.8405795 -0.8233378 -3.4299223 3.5990262 1.935346 -0.9718921 0.6555467 -0.27593607 2.3487432 1.7443374 0.07735431 0.6602738 2.351206 0.10590762 1.1808646 0.53326285 -0.49207264 0.19703382 0.48398566 0.40271294	2,5-diformylfuran is a member of the class of furans carrying two formyl substituents at positions 2 and 5. It is a member of furans, an arenecarbaldehyde and a dialdehyde.
9852119	2.4625468 10.2778225 -2.9907002 -8.801924 -3.068945 -11.058079 -4.945796 3.8434129 -2.9153311 4.9143248 6.8126097 -10.751902 1.6534624 6.7747145 1.6407248 -4.261053 3.9360187 1.4595879 -19.363562 5.4735394 -6.940403 -11.93733 -6.1695695 -13.606881 -8.74088 5.522273 3.1683033 14.7788925 -4.013175 -8.819848 3.0764093 -4.671862 2.1595173 10.828364 15.47926 7.5245795 -4.381907 10.054204 -3.3516822 4.960354 -3.6313906 -3.2810738 -1.2388299 -4.384388 -8.462273 -0.57548964 2.7789598 1.3918024 -2.3813214 10.392168 11.669929 -0.37137434 8.298237 7.9209633 6.279041 -3.0368962 1.9049615 1.1839645 -2.1524856 -5.9692283 -0.5896368 -9.853402 2.1609433 14.129712 -3.358694 2.0467966 4.9426003 5.245706 2.088876 -6.205704 2.1776052 6.812247 -12.034752 -0.7803731 -3.488922 -3.2378986 -13.522119 11.243206 7.104522 7.289827 -8.620488 -7.0230618 -0.7174205 10.014293 3.5886624 -1.8705895 3.0519724 1.0681024 16.80966 -8.655049 -3.3683457 -0.22156462 3.2689123 3.4898612 -3.7368324 3.2333457 4.303232 -0.16613753 -0.75780594 1.9447542 7.9021077 -5.2664566 -11.700514 -4.7071204 2.9245682 2.4058905 -2.2905946 -1.9236994 1.6189258 10.813756 -8.146774 -1.1792567 -12.104205 -3.1301174 7.476366 -4.915921 -2.103613 6.9199505 6.7688403 14.820867 13.07684 -0.6751178 -7.673281 -1.0958048 10.534269 -22.596891 19.453526 13.076198 -5.3069463 10.0805855 11.277638 -4.358363 -13.416469 9.669749 17.676317 -1.1693898 4.545781 -0.24486244 18.386543 10.16343 -4.9480057 -1.1321965 0.82490796 9.396342 15.672447 -17.35877 -6.142028 14.181548 -13.670129 -0.2715177 4.1640215 -0.3378138 -16.50542 4.7346706 -2.3052735 -2.2950478 12.425852 9.826597 16.649273 -12.132218 -14.473557 3.788687 -9.743759 -9.280988 7.7727675 -4.502821 16.902323 13.101747 -7.2849855 0.85977393 1.1229277 11.798511 4.830842 -0.6584681 -2.3902514 -3.6024082 13.972158 10.060401 -10.743956 -6.4097733 0.20594816 0.107932776 -10.682301 0.18759623 9.565828 -0.3035381 -3.288664 1.4568545 2.3489623 3.5787804 11.045271 10.586503 2.8426437 -2.5013096 -1.4346468 1.3584638 6.6113586 4.0103574 2.7920537 0.22572662 -0.9775936 -3.304604 6.2392726 9.508263 2.2053432 -3.21034 2.7356434 -2.7604423 2.902642 2.6335611 1.8108702 2.025097 3.9254904 -4.492965 4.9551883 5.244457 -3.0712252 -0.5871842 3.987992 -3.5093937 1.5614529 -0.2574911 -8.959463 3.3567379 -16.438335 -0.84943914 -2.7169454 -0.9247318 -4.539447 1.919036 2.4527571 5.0995975 -3.7758777 -4.7267494 2.0039542 0.038495578 7.5752325 -0.64512885 -6.833769 -4.3404994 -0.21470109 -5.2387214 -2.7583919 -3.034858 5.1112275 2.2858927 2.4402726 -2.0384507 -5.2344823 5.36257 10.678237 3.7430987 -1.1058625 4.861128 0.042188123 0.3217522 10.273932 -9.538577 -4.8012724 -5.810624 -2.347601 -10.392906 -5.4592 1.1805196 0.024935424 2.1404135 5.0848217 0.7958844 9.005613 -2.3882704 -2.60521 -2.121778 2.7970052 5.5551753 9.763273 8.667365 0.45832583 -0.02853614 3.359962 -1.477397 -10.248352 0.5885994 -4.098709 3.708892 9.998453 -2.2763734 -2.712987 -1.4106419 11.243672 3.5536125 9.048059 -2.1661067 14.512208 -3.6157072 1.6600679 -15.185499 2.409622 -0.13755304 5.1470675 4.868385	Thiomarinol C is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound.
134160263	-0.4773314 2.0162382 -0.38067847 -3.1484241 2.0430233 -5.904618 -1.1713865 1.9667548 -5.218567 4.8760533 3.1477783 -7.7246513 1.8827095 -1.1931027 0.41212556 -2.023806 -0.8005848 -0.038808584 -9.126675 3.5229714 -5.2485085 -3.9599762 -3.360018 -10.762578 -1.365068 6.834135 0.84736997 6.6435 -5.831769 -6.3235326 -2.6141596 -2.6724403 0.9832689 7.0521274 4.483341 3.9117115 -7.043548 9.126698 0.9102383 7.2966833 -1.3852439 -4.5422325 0.03077817 3.7236586 -7.890751 -0.95486176 0.40362287 0.7728295 -2.3386536 4.90126 4.840289 1.294167 3.8319144 4.648568 5.9922123 -3.446636 0.4332135 0.6652858 0.43145123 -2.9289987 -1.9549191 -9.174263 2.6866112 10.342037 -1.2386752 1.4093763 -0.6661496 1.0892801 -2.248576 1.124633 2.0798452 2.0306582 -4.9350834 1.6181781 -2.5685601 -1.3042592 -3.4442856 0.44965774 -0.46551853 1.9055307 -6.0616508 -1.2148874 -0.83350015 6.244279 1.9734981 -2.2634854 -0.4193423 2.6786728 4.9746265 -1.6483979 -0.36093318 4.911589 2.2045128 3.2414656 -0.30023122 -1.6728494 0.060123697 -2.352114 1.3168902 4.3396935 2.6349115 4.96401 -2.306585 -0.660856 -3.2687378 0.79826325 0.83200693 2.2082896 0.97717303 6.2282567 -3.3521645 1.4058757 -7.2820787 -0.3445202 -1.842719 -2.6369379 0.9727416 2.06709 4.3201346 6.7878466 3.9842925 2.53239 -4.093065 -1.5818505 3.1395257 -6.573547 7.69243 6.2564125 -0.8470835 2.8889284 7.9639683 -2.4585278 -2.4918191 5.653333 2.8198934 -2.3625429 -0.4075197 1.2329583 9.407054 0.79225755 -3.8632388 1.0507488 1.9370492 6.322672 11.674243 -7.942328 -3.9072676 7.455302 -6.79675 2.5055077 1.8904295 -0.93321884 -4.6496377 2.2020879 -2.6439266 1.5409036 2.7678566 6.75043 8.733649 -2.3888855 -9.019535 2.0263119 -3.3276713 -5.423839 4.0745416 -1.8249996 6.5442843 7.608055 -2.991922 2.3727539 -0.5482613 4.7267785 0.19198434 0.6213481 -0.2700611 -1.2942151 12.688968 4.7897954 -8.450055 -9.775197 3.9946852 -1.1864941 -3.7377822 -0.64682037 6.3382764 4.8517704 -4.7722297 -2.9808698 4.8834467 5.6609154 5.4638643 7.2774487 0.17793304 -3.4274008 -4.4231505 2.6659536 -0.75449806 3.4306068 4.979589 -2.0897803 -6.315674 -4.322452 2.6646953 2.762482 -0.48669904 -4.1339207 1.6983378 -0.9131856 3.1123614 -0.24809 -2.8734915 1.5476942 3.1137564 -3.403617 3.650086 2.6018968 -6.577868 -0.16898903 5.5761957 -2.0646536 -2.6799226 4.1628923 -3.150394 3.6829288 -14.701297 1.9904367 -3.0654848 -0.13951445 -4.979908 5.3453016 1.2911408 3.7226706 -4.8351574 -3.8255148 -0.08032736 1.5039446 5.97879 -0.34193757 -1.6196585 -0.35857683 2.1943345 -1.7780778 2.9564054 -2.1525753 0.5128196 -0.9831538 3.5112205 -4.770879 -3.7095141 4.6031623 5.367396 1.6625223 -1.6391088 1.9565618 -0.8380102 -0.039421942 6.81355 -8.6280985 -3.2335856 -1.7606592 1.86015 -5.844065 -4.013005 -4.9746857 2.4399574 0.58865386 5.632244 -0.9624314 8.1207695 -1.5257894 -4.610377 -2.6032584 4.7797894 7.150028 3.7031994 2.7403812 -1.8358701 -2.4008782 1.8290174 -5.566209 -5.4876304 -2.4620204 -2.542716 0.0019995868 7.3967137 1.0684777 2.3761628 1.0490699 5.64303 3.2593155 9.428929 0.27696446 4.178018 -1.584407 1.631249 -5.4459915 3.5489082 1.6906995 5.593508 1.5107497	S-[9-(methylthio)nonylhydroximoyl]-L-cysteine is an S-substituted L-cysteine in which the thiol hydrogen of L-cysteine has been replaced by a 9-(methylthio)nonylhydroximoyl group. It has a role as an Arabidopsis thaliana metabolite. It is a N-hydroxyimidothioate, a S-substituted L-cysteine and a methyl sulfide.
91825644	-1.1953837 2.5478148 -2.003337 -2.8914022 -0.30656803 -5.3157067 -5.2500076 2.287131 -3.454599 1.9309162 6.0230007 -7.3775434 0.01861003 6.7151055 4.274172 -3.5988584 -0.0057403073 0.08230887 -7.953232 2.9247942 -6.6607566 -2.6571214 0.69529665 -5.0275965 -0.13446254 -0.6396654 -1.0083758 5.783706 -4.4082046 -3.8320816 -1.204847 -1.8037012 -0.24337482 4.4193983 1.0957177 4.5799193 -0.6142024 2.4034622 -1.4617844 -0.5386717 -1.4663528 -0.43692136 1.4562747 -3.8193865 -2.1748242 -1.8459469 7.9933405 -3.7374287 -0.8141471 4.781518 5.5311275 0.45554146 3.619198 4.0849447 -2.360714 1.2524457 -3.3087664 -3.0083714 -4.139131 -1.6985313 -0.99139535 -1.5174253 -0.5358493 2.0100098 -2.11212 1.3707514 1.0461253 1.9119654 -1.563256 2.9961948 1.1360391 0.88419104 -1.9334342 -1.6036519 -2.4343486 -2.403104 -4.890628 7.131587 8.279799 8.515285 2.8464177 -1.624027 -0.5046736 1.6852604 -0.55823874 -0.99171036 -0.59429646 -0.9717398 8.330028 -1.4895867 -1.3431724 -3.976649 -3.213115 0.24352907 0.83431315 3.5417476 3.4604073 0.44320068 -4.376842 2.5516527 -3.8546634 -3.6122239 -5.3344436 0.5745993 2.0922225 0.4783582 -1.2615311 -4.2789693 1.0935113 1.3944607 -5.9166856 -3.0512996 -2.9743571 -2.9230304 4.04098 -0.43805897 3.527136 1.4338328 -0.35093915 7.3937774 3.8733969 -1.1472685 -4.3279667 -2.1251872 6.4342465 -4.677238 5.725192 2.949252 1.0670328 2.0509014 5.997049 -1.6780614 -6.3514733 1.4383584 4.210546 2.3659577 0.21751013 -3.9355323 2.3226874 4.79195 -5.909777 -0.4908165 -2.3141146 0.92029524 7.5542254 -4.984283 -2.789167 1.1005815 -4.204633 0.6333295 6.060342 -6.106458 -8.718263 0.50894487 -0.635219 -1.396212 2.5778704 0.35274634 -0.3472875 -4.7099566 0.6276574 -0.112772055 -4.3282313 -1.2485117 4.260488 -2.2663832 5.3995 2.408599 -2.831917 -2.2731578 1.2907218 1.7867268 4.317652 -0.12228127 1.0685537 -2.1433733 5.014241 3.3149443 -4.0834084 -1.5590847 4.950541 3.2504897 -3.7862442 -1.7398475 3.1259186 0.9642568 -5.530097 5.4729195 -0.15099058 1.5807045 4.6905117 2.213171 0.6435115 -0.2659527 -4.0124927 -5.727994 3.1052377 -0.075056106 -1.3089588 -0.69233215 1.0127469 -8.7595625 3.8142672 3.9677527 0.26681495 2.2572272 -0.011459328 -1.8332546 5.3283534 3.4448256 -2.9545803 5.434364 0.16754633 2.616024 3.3308914 0.87635946 -0.5151277 2.4448667 -1.7890843 -2.154484 -0.0010710154 -6.017299 -5.728723 -1.537765 -5.596038 -1.1546425 5.875423 -1.5092746 2.6416266 -2.3715181 3.3820527 9.342705 1.5110353 -2.9359448 0.60726404 0.13782887 -0.23249412 0.18476953 1.5906624 -0.8175982 -0.032324497 -4.4617176 -1.8048339 1.0307106 -0.95723 -1.1587101 5.444148 -0.5221511 -3.5155296 0.88517475 0.9401181 5.179781 4.7398405 -1.6587611 -4.4346175 -1.4944426 2.4549978 -1.5692753 1.6981353 -5.540164 0.9317011 -2.7964292 -3.7050674 3.9994583 -3.7553215 -0.32621944 -0.6829128 2.0686119 1.0557883 4.3165054 2.5118663 -3.610558 0.28045 9.440852 9.50271 -4.177746 4.0647154 3.656926 2.410223 -2.8527017 -7.422942 -5.549983 -5.123192 7.8342094 7.0104933 -3.526839 4.260858 -1.0082157 5.913196 0.13039824 4.2747316 1.3120446 6.3148193 -4.2133527 0.3984425 -4.9313917 -0.46964788 1.9581066 1.8909663 3.9758964	Egualen(1-) is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of egualen. It is a conjugate base of an egualen.
5312574	3.2978475 4.9009085 1.6755266 -8.274007 0.70794237 -4.534542 -3.7634244 6.0223374 -7.599763 5.980214 7.2694893 -8.619955 3.6215587 -2.2176888 -0.82232064 -5.212781 1.3471347 7.95848 -11.048877 -0.5808685 -3.6080527 -3.0272505 0.6752074 -15.216988 -3.521646 8.895106 1.1243722 12.176133 -6.9877462 -6.8013296 0.4764055 -5.560938 -0.8969135 7.1670895 10.485971 7.9856215 -4.7763333 15.549408 -2.3144646 8.336467 -0.7358856 -11.064066 -0.9749408 -2.3703835 -11.874761 1.9817451 -2.4996347 3.4902325 -1.8077471 6.3319125 8.0022135 5.229977 8.211065 7.4896164 3.9515138 -9.089937 -0.0047128387 -1.0222957 1.8297851 -4.8377624 -0.9933703 -12.478026 -0.30621973 15.457671 6.7168255 0.86913663 -0.43474913 -1.6007047 5.2635074 -5.674552 1.8756208 -2.4512777 -5.320208 5.7347317 -2.0176454 1.4815855 -1.4751008 8.034706 3.5406144 1.3033137 -7.2346807 -1.0165181 1.6986749 10.017001 1.8523726 -0.48302388 1.527293 2.3065076 13.786792 -8.776873 3.015729 7.4569983 9.362732 -2.331316 -0.05444152 -2.1460729 0.6648991 0.005031392 5.7402964 7.846838 5.4584565 4.5408125 -6.6373277 -1.0942917 -10.193347 7.472998 1.0997123 1.4859455 5.9030094 9.874646 -5.5958376 6.6204305 -11.579543 -3.566286 -0.5930127 -0.31261805 -3.65737 6.0722127 7.2336607 12.492087 14.717384 3.8523018 -3.1911159 0.07891233 6.167762 -19.678375 8.156593 13.862193 -1.541889 9.041444 13.599905 -9.675297 -4.3459086 3.403706 8.412379 -4.544601 5.22363 2.7853792 16.0292 1.1910653 -7.4954133 1.9036903 1.6572655 5.9349484 11.719322 -19.151215 -6.597997 12.307376 -11.179152 0.4196338 1.2926216 -1.771327 -10.096079 3.873727 -5.108399 3.9510493 4.991052 11.804527 18.05703 -1.6714091 -13.41393 4.702996 -5.2144475 -8.173005 9.625354 1.315378 5.0269055 12.356379 -5.335032 8.60144 4.1887937 9.343732 -1.1626754 2.3933003 -2.5350137 0.282506 15.615702 4.7835727 -13.418206 -12.544645 1.4916579 1.9185786 -5.343595 1.2531351 9.339215 5.87154 -3.739333 -0.50391126 6.08149 10.420203 2.3596895 15.2843 -2.7082157 -1.8677624 0.48814812 3.8219633 3.517136 7.6177573 7.406471 2.515886 -6.7234054 0.5404289 3.8372412 2.7517262 1.886451 -9.371191 1.1643901 -1.4735432 1.6229846 -0.61791086 -5.5107613 1.5642394 7.0883417 -12.758401 3.2027497 -4.3981204 -6.177817 -4.4131513 10.58786 -5.105164 -4.5994024 9.692965 -7.1258106 6.2728915 -21.732933 4.0476613 -7.044608 0.0070088506 -7.2098036 8.476575 1.6769412 1.8335967 -5.064609 -5.314162 1.0736237 0.5243474 13.236211 -1.1651074 -6.3294454 -1.7905946 -2.8582234 -3.5251968 3.07943 -2.3555787 2.0502307 4.8262277 1.7699273 -2.2724555 -5.7109537 11.725967 8.706966 -1.6567576 -1.9447145 3.1574852 2.8159828 -4.779855 9.75562 -8.141339 -9.21276 -6.316166 2.5542467 -7.217964 -2.8352306 -4.5928907 5.018675 0.99054646 3.267133 -7.787692 9.349718 -3.8667238 -7.0741124 -4.398617 1.4205694 3.4803567 -1.3559573 14.636483 -4.3790197 -2.8018942 8.512679 -6.5834494 -8.140808 2.074376 -3.453821 -2.8176928 9.619095 6.393457 1.6570543 -2.6529007 8.658836 8.920933 8.875097 2.359273 6.130228 -0.2021119 4.5758715 -5.6053886 7.1224422 0.41414207 4.1462493 5.288691	(5Z,9Z)-5,9-hexacosadienoic acid is a polyunsaturated fatty acid that is hexacosanoic acid carrying double bonds at positions 5 and 9 respectively (the 5Z,9Z-isomer). It is a polyunsaturated fatty acid, a straight-chain fatty acid, a very long-chain fatty acid and an olefinic fatty acid.
16680371	3.222393 8.1245775 -4.234553 -1.650661 -8.579493 -7.401967 -7.5034876 -0.23273742 5.9716263 9.2127 5.631218 -5.680362 -1.1593864 15.035688 3.8791318 -2.69192 12.744368 -2.7451646 -19.51936 6.794339 -4.53557 -17.019028 -9.467364 0.71869266 -9.891309 2.5619533 0.99293077 16.268713 0.082749814 -9.743222 1.9470756 -1.7566961 0.28444427 9.621713 13.788455 1.6235665 -1.3087924 6.1655087 -4.9468303 -3.2452743 -4.9151406 5.2015123 12.023267 -7.173161 -2.5128129 -7.405379 2.4362466 -1.2217857 -1.2512723 8.75656 9.473254 -7.034532 9.978323 0.65060806 4.718652 7.6167927 -2.8358939 3.7252781 -2.2818677 -0.48365113 9.842798 -8.208582 -5.1480017 13.570271 -5.355865 -3.1498284 6.268236 10.591841 2.463864 -5.965895 -4.974356 3.9309425 -9.856761 -1.0379165 6.016962 -4.725708 -5.225469 12.970627 5.812537 8.462602 -2.933136 -2.2456343 3.3561466 8.24007 1.6294483 -7.626234 7.0613484 -5.545205 13.177935 -6.650271 3.3746617 -1.0769846 -1.1618361 0.4716857 -3.9046705 6.840989 3.53998 4.1543837 -4.946742 -5.4203496 1.3606278 -12.515613 -11.6147 -0.7772052 12.588705 5.1096425 -2.704168 -7.553213 -4.7591143 5.7457013 -8.638175 2.2623262 3.3555877 -3.2072718 12.2932825 -5.2242618 -1.4657685 -2.1377687 6.9383416 8.966881 3.7734056 1.6816888 -7.823445 -3.94537 9.730212 -17.545671 13.8920765 4.7283106 -6.0410376 11.455117 5.064146 4.2276845 -12.126477 5.5244823 16.049402 3.0241146 6.8912416 3.747549 9.7991295 13.267012 -4.3441935 -2.0550935 -2.6767812 4.651016 7.961167 -7.0185533 -7.791061 7.3533854 -8.717646 -2.7047427 0.46657544 -3.1792803 -15.498726 3.7424006 3.5751395 -3.3802092 10.88856 6.7695045 5.790391 -7.8880787 -7.568133 2.2505848 -7.320044 -5.2921567 -6.15875 -1.0345664 16.596472 6.642614 -11.9374 -4.707238 0.7666878 6.7780375 3.567797 -0.34000266 -3.7252667 -3.8025389 4.287838 10.553037 0.19039458 5.3439045 -4.5131183 4.587788 -11.188007 -1.1288254 2.9798503 -0.06939243 -7.3058386 4.1619496 5.5043364 1.706067 6.690139 6.5689225 2.4244664 -2.9834907 4.7530384 0.5840455 10.226014 -0.34820873 3.6009097 4.915731 1.7210882 -3.1441793 3.5598288 12.0938835 3.8514898 4.865641 5.374852 -6.157544 4.318834 6.063516 3.118838 2.3627796 -4.567493 -8.794079 1.7033496 2.620302 0.39280504 1.1118555 0.77244806 -0.57698524 3.8339925 -12.589029 -4.43897 3.8383317 -4.403254 -8.970758 -1.3354526 -0.023800332 2.7420208 3.584952 4.050004 5.055119 8.022513 -2.1191087 1.1887176 -0.1486665 5.928758 2.0323012 -4.298042 -11.34294 -5.0077653 -2.638483 -9.973166 2.3882961 -2.7945178 -5.800325 0.12642166 1.4737844 -6.6394143 -9.90631 4.700783 3.1694636 -4.4448094 4.493871 2.9005105 8.832861 6.1216364 -4.3996196 -1.4087275 1.0210145 -7.422736 -0.08496532 -3.7916832 2.751178 -5.987598 -4.915652 2.050096 -4.218629 2.649716 0.17658383 0.106762886 -1.6542249 -4.9393973 5.7226224 11.939701 -0.17911047 1.3652885 3.5846024 0.049969375 -3.4684844 -11.219292 -4.4644303 0.029440224 8.299188 5.2671723 -9.0703745 -15.797471 1.2470331 12.768555 5.2355247 1.0025817 -4.356961 20.301771 -0.94249207 -3.6434588 -16.454332 6.283369 -3.9214647 1.08072 7.739825	23-hydroxytubocapsanolide A is a withanolide that is the 23-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide, a 23-hydroxy steroid and an epoxy steroid. It derives from a tubocapsanolide A.
44260126	7.3751307 11.560519 4.8780565 -15.27185 7.6051564 -11.640696 -6.2028513 11.90882 -12.497511 8.927435 16.877571 -16.584364 4.299182 -0.74175286 -0.8611042 -10.267429 -2.9684212 11.991684 -24.847755 0.60788095 -11.632102 -11.304368 -1.7884996 -25.306355 -10.2043295 17.902971 1.3744254 21.169167 -12.960915 -14.469886 1.7954327 -11.621625 -3.2518117 12.458831 18.696157 14.892981 -8.916589 31.156961 -5.230524 14.090452 -4.668932 -19.609201 -3.780207 -5.3479476 -23.062056 2.6638796 -1.2947493 4.374596 -1.9343272 9.739974 17.887175 6.370869 15.892532 9.434911 12.939635 -17.23043 2.4700215 -1.3705112 -0.69984573 -10.595726 -1.6279837 -23.31167 5.0862846 26.346645 11.978523 2.7716267 0.5106976 -4.5038457 8.665963 -8.790178 0.14704257 -2.3509808 -11.733556 12.430862 -3.2551312 4.875954 -7.6386023 12.429865 4.132294 5.6966 -14.256478 -2.5376961 1.5387275 15.5086975 2.6616518 -1.6263839 8.704962 6.5203786 27.287533 -11.893268 2.8494363 12.514232 15.031711 -4.938393 -1.9425932 0.42859572 5.775581 0.43638352 11.714573 16.723202 12.665192 10.925137 -9.598501 -1.3981845 -19.984451 9.583465 2.5832994 0.2219597 10.965666 22.113543 -14.669674 8.58003 -21.392126 -4.6127677 6.426136 3.2500684 -6.855312 9.159345 13.376561 20.751198 28.292685 6.4564 -14.354685 1.5253826 11.254371 -39.80335 20.236729 27.93746 0.4580014 17.830793 24.616463 -15.70657 -9.781649 9.021059 15.719316 -5.3836193 11.056656 4.1337485 30.494078 0.5285559 -12.965901 3.5182486 3.165129 11.222648 25.96924 -33.233917 -8.013003 26.10671 -20.596214 1.0810785 7.422885 -1.036227 -19.868702 6.2352138 -11.728951 8.953439 9.371909 24.058617 33.574627 -3.0487382 -20.800217 9.588913 -13.822363 -16.507269 20.007809 1.1720034 11.063078 21.592724 -10.429054 16.206049 11.207006 23.471277 -1.7722129 2.5624015 -5.461029 -1.5417798 34.569336 11.185029 -23.901613 -27.786755 2.172879 5.4771347 -11.569188 -1.9219801 16.67519 10.296948 -6.8898506 1.0384903 10.377262 18.547216 8.487653 29.979837 -5.541938 -4.376463 0.079259515 3.774407 2.627301 13.945448 10.289808 3.6057935 -13.876131 -2.575673 7.440394 5.6435966 7.3783255 -13.181676 1.1051352 -1.6888356 4.0011144 1.622906 -9.469625 -1.8510684 9.817708 -19.153105 -1.6021359 -0.6090193 -11.575774 -1.3772435 20.702953 -7.9722805 -7.662236 14.082092 -10.998644 8.045309 -37.339123 2.0646372 -13.318367 -1.300862 -10.971147 15.868892 2.8363485 5.994467 -10.707114 -10.9319725 4.6991878 -0.72819704 23.810532 -1.3371462 -12.148788 -0.6510241 -2.2334654 -5.61867 8.3571005 -8.433381 9.358384 8.801369 2.4629655 -4.800347 -7.418506 18.451933 11.5698595 1.8443291 1.0650058 5.5032988 3.613755 -7.024429 13.8741865 -14.945866 -15.368118 -10.954811 6.9377418 -12.09846 -3.496326 -11.300959 15.968111 0.2207068 4.6453714 -12.90814 17.463419 -7.7910724 -11.899132 -6.7316766 4.603839 3.4009824 4.3210397 25.690321 -7.1058526 -9.039047 15.835822 -9.714098 -8.545137 -1.6389204 -8.938191 -2.1100116 19.754696 9.216483 4.652789 -3.0756865 13.669843 11.802881 18.897194 6.8347006 12.879797 -3.9010813 10.36108 -14.003373 5.708396 5.042756 9.066326 10.634751	N-[(15Z)-tetracosenoyl]sphing-4-enine-1-phosphocholine is a sphingomyelin d18:1 in which the N-acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It is a sphingomyelin 42:2, a sphingomyelin d18:1 and a N-tetracosenoylsphingosine-1-phosphocholine. It derives from a (15Z)-tetracosenoic acid.
7684	-1.1951276 2.100677 -1.6531805 -2.9373894 0.25673077 -3.1781454 -2.278628 1.8768976 -1.7653756 1.2987709 2.702652 -2.4692729 1.8040648 1.9160051 1.5092454 -1.5827086 1.1269178 -0.71499693 -3.951466 1.6905304 -1.8524439 -2.0902364 -0.22816901 -3.1267009 1.0583675 -1.0966511 0.9598992 3.5197632 -1.5228215 -3.6225133 0.1274573 -0.8529261 1.358943 2.1113815 -0.2375993 3.3477862 1.0927247 1.5415815 0.64136136 0.74513125 -0.61546123 2.5079625 1.5301993 -2.6540701 -1.3249598 -1.289082 3.4624386 -1.0442328 -0.6844005 3.2126005 3.6229122 -0.32561487 1.9266748 1.9566458 0.29710877 -1.1432357 -0.52616733 -1.4231347 -1.9416381 -0.0620853 0.8806919 0.36477253 0.34619728 0.18409154 -2.2538166 2.3893793 0.635874 0.32963017 -0.7821444 0.88474065 1.0342678 1.357299 -2.5232475 0.1879707 -1.8463047 -0.17939597 -3.0802946 1.1714056 3.28932 3.1361036 -0.48352993 -1.8518597 -0.31091657 0.707899 0.06965272 -1.319288 0.51212615 -1.0584129 3.3041537 -0.9628167 -1.7067552 -2.0146425 -0.37405643 2.4472628 0.94305354 1.1752001 1.7724663 0.033188686 -3.6118548 -0.090580866 -0.9568629 -2.3521128 -2.6527493 -1.0161252 0.9927865 -0.16522865 -1.242059 -3.2308764 0.86319834 1.8900417 -2.7834625 -1.6103436 -2.5487373 -1.4465115 2.3410242 -2.2677147 2.845804 1.8621604 -0.29559526 3.3355799 0.0016321391 -0.7281085 -0.6946144 -1.1495752 3.9454386 -3.1807446 3.6570678 3.1656566 -0.16698337 1.4661112 2.9661927 1.5441709 -4.7945933 2.1585672 2.2593944 0.90577227 -1.9909438 -1.7425737 3.3769126 3.526148 -0.73240626 -1.0096077 -0.8460539 1.4769936 5.102483 -5.0933533 -1.2626868 1.7786446 -3.745675 0.40290523 3.0407858 -2.5237737 -5.712108 1.7813172 0.20829462 -1.7347354 1.5799634 0.43079168 1.7726935 -3.764929 -1.9826558 -0.7639186 -2.8236194 -1.7279462 2.5836549 -1.4746915 4.4287086 3.2158194 -2.9582312 -1.2856278 0.40079594 0.32388505 2.6938457 0.45857263 1.2852465 -2.5317743 3.559057 2.420963 -3.2138085 -0.7131277 3.8869479 0.00898359 -2.380051 0.9344668 1.1513925 0.7441569 -3.979941 1.5111725 -1.1964865 0.57325375 3.8663416 -0.69048107 -0.10490383 -1.5335777 -1.6880627 -1.4375837 1.193967 0.14318117 0.40818924 -0.4232984 -0.34792933 -4.561691 0.3963632 1.666256 -0.8051482 0.9696567 1.1293485 -0.7864566 3.0472677 1.9624921 -0.6298813 3.4768078 0.6219787 0.9338047 2.1049867 1.3505164 -1.9776543 1.4607576 0.332894 -0.93079484 1.4733855 -2.1398082 -5.0317154 -0.54272485 -3.1343205 1.3882848 3.234938 -0.37434238 0.029418215 -0.52396166 0.3078655 4.825098 -0.3195765 -2.6119053 -0.6259998 0.926079 -1.3740151 0.1363986 -0.03051436 -1.0510083 0.92126757 -0.37151787 -0.95009583 -0.7583895 -0.87801945 -1.5170587 2.126033 -0.03676991 -2.5839863 1.4326755 0.75428176 3.3378203 2.3183074 -0.35223836 -2.6785505 -0.10961288 2.0582125 -0.8769294 0.41064426 -3.0287504 -0.5821791 -1.5370822 -2.323116 1.7270555 -3.3660133 0.40328127 -0.7587408 1.460106 0.8349008 1.0116625 0.7494953 -0.7080851 0.97094524 3.8101432 3.8315654 -3.0474367 1.2179594 3.3645172 1.6694834 1.1001956 -4.7617464 -2.362326 -0.9110515 3.5256138 1.9684416 -1.8375076 1.7483324 -0.08460885 2.9077437 -0.38266098 2.4885254 -0.322431 3.8527915 -1.9126322 -0.08453734 -3.7886178 0.43598074 0.8315897 0.77815723 2.0123096	4-acetamidotoluene is a member of the class of toluenes that is 4-aminotoluene in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. It is a member of toluenes and a member of acetamides. It derives from a p-toluidine.
134160301	-2.864306 18.812523 11.667987 1.7880274 5.0822954 -48.35296 3.448961 -0.90820885 30.087534 9.078701 -2.2364054 -12.970264 -22.284985 19.70791 13.558989 -7.154244 12.086569 -18.858015 -60.295696 27.973965 -13.8489485 -34.047077 -27.701675 -13.649888 -25.136902 8.282328 3.3483958 15.37088 3.2698922 -14.960419 3.767017 -2.3961067 7.5281014 21.901949 43.12642 -1.8736576 -12.754484 25.620205 5.1622987 -1.0134379 -28.239 8.238644 -4.2102194 5.746272 -7.228294 -0.041486315 -1.1516846 13.751425 -1.4703709 48.777412 16.572573 -8.234999 22.879688 2.260603 37.299786 0.87167335 -8.698829 20.568384 -9.477434 -3.5637684 7.458508 -19.025425 -0.55384296 16.31013 -12.605164 -2.8110654 7.3538384 10.148747 -2.8474503 -19.953373 1.6845235 10.690464 -20.068672 13.385419 2.8438303 -13.766758 -38.9016 27.763098 -5.889603 5.364259 -20.26355 -15.305982 -10.55474 6.142994 10.761911 -3.3619454 21.63654 7.27489 16.43357 -10.433433 -2.8378458 -0.8106772 0.13657004 5.2741385 -3.3078995 -14.703925 19.808855 6.0451555 1.9179564 -8.119731 20.91537 -0.040544897 -31.013912 0.4876248 22.22174 12.244042 2.135521 3.4134748 4.385583 11.080267 -15.028699 15.395157 10.577425 -6.224805 34.41511 -22.040516 -12.291758 9.111216 27.798098 17.528091 24.495968 8.620407 -29.14737 -9.533452 14.002225 -50.12528 38.046295 17.45321 -29.424505 18.760952 -0.5039551 7.315642 -25.352264 37.747093 51.730103 12.691833 14.8829565 -5.625366 31.69075 32.656586 -19.6367 0.71464306 9.955041 9.814011 53.86451 -14.562658 -18.758774 38.304424 -30.523464 6.6341906 23.327126 10.025524 -21.515291 7.4005294 -3.044809 17.384981 40.358494 24.373707 46.018734 -10.483977 -43.575344 3.5367374 -19.43938 -1.9904193 14.901717 -5.9594517 68.61668 18.597916 -22.3143 0.15535888 18.753328 25.048399 18.374727 -7.9042697 -7.0239697 3.5922155 30.278856 26.287066 -6.2186775 -2.8102105 -25.806227 6.759596 -23.479416 -1.2620846 5.327869 -8.280647 8.340982 -22.663462 7.178255 -3.912141 15.709189 12.701781 4.0907364 15.777483 2.2987432 18.909338 1.0907134 1.3752682 5.8769875 4.610881 1.7102003 -3.6584327 13.1167965 31.668957 13.724498 -3.9434123 -8.557294 0.0019146055 -2.680303 19.454096 4.5422482 -7.2314324 -20.372658 -10.744274 -13.469745 21.438833 -4.7366004 1.1373122 12.019707 -17.467155 -6.9859166 -5.232054 0.5553474 21.888859 -10.936788 -24.011723 -24.49666 3.6320322 13.159948 9.278432 2.2824922 6.413943 8.946758 3.7950826 -6.3737736 3.4621956 30.484911 -1.2490495 -32.31408 -14.766834 -8.581194 -6.7257795 -1.1682103 -4.2231793 21.390062 5.941272 5.0999727 -19.801088 -5.097566 -4.743405 6.895078 8.017955 -14.962706 12.766359 17.451475 22.990736 -0.1766356 -38.33389 -18.96994 8.469704 -17.9033 -14.060122 5.4196854 -3.1719 5.965736 -11.657426 18.861631 10.320949 22.110807 -2.0930884 2.0132344 2.5646663 3.892525 0.9107847 38.335194 35.2157 -0.9119479 -17.302935 17.001608 13.52169 4.777452 -11.151631 1.8299158 0.18148726 23.433464 -20.069336 -14.209296 -12.364422 29.248224 8.50242 9.943915 -11.443374 41.867 -2.4037693 13.007262 -31.55275 -5.943341 -9.273471 18.081676 8.927534	Alpha-D-Xylf5SMe-(1->4)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is a heptasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, two mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
26444	1.839288 2.9514859 -2.1978524 -1.5939995 0.97275454 -0.6794033 -3.637134 0.8106668 -1.6220496 2.2144537 1.6981635 -3.027784 1.1681455 3.5181868 0.6395579 -1.8347206 0.4548297 0.20511587 -3.4059243 1.4888418 -0.8784075 -0.4374191 -0.9647305 -1.4317563 -2.101439 0.5782536 -1.0881859 0.5830475 -1.3577356 -2.0804992 0.5280174 2.0548706 0.36938706 3.6435378 1.7874761 1.3597728 -0.9662583 0.9031198 0.8312652 -0.7646456 -0.13709143 0.14855157 -0.3706662 1.1589097 -1.4646716 0.567275 2.8561306 -2.5983858 0.396838 -0.52945554 1.097247 -0.13386461 1.3953925 1.6865624 -0.4482171 0.6871345 0.76406837 -1.6156524 -1.5985118 -2.0323734 -0.1430125 -2.437444 0.8281742 2.896767 -1.2820106 -0.54856396 -0.56314147 0.6823571 -1.9536439 2.1150627 0.57694846 -0.0835371 -3.4372728 -1.8832153 -1.3128287 0.020505726 -2.5878077 1.6428999 3.6209204 2.1150784 0.14808315 -1.2612122 1.0121156 2.3924165 -0.5231843 1.7818488 1.15445 1.361939 3.637806 -2.2577608 -3.1557882 -1.254274 -0.22705138 0.1285016 -0.61680984 1.2071784 1.1081538 -1.0567819 0.8072206 1.231646 1.2100852 -2.8876557 -1.864634 -0.38428894 0.43202874 0.24987297 1.0587792 -0.10550287 -0.4093175 1.7364666 -1.831663 -0.08929944 -3.5452397 -2.4903202 1.9386765 -0.75123006 1.29403 1.1878719 0.8843956 3.021047 2.5126083 -2.1789565 -2.901149 0.23895887 2.9990153 -2.0458915 4.886389 0.79442966 0.073279075 2.3039312 2.3578339 -0.53999436 -3.4709551 1.9583336 4.503416 -0.31056044 0.78849953 -0.6615902 2.2901547 2.3283632 -1.3539119 -0.10992651 -0.4645508 1.1630776 2.585841 -1.7929523 -1.7451092 3.1680474 -3.9635794 1.0292625 2.3752732 -0.46633655 -2.947689 0.25820917 -1.866104 -1.477723 1.4084637 1.8334191 1.0604388 -4.0005665 0.19004187 0.054339733 -4.231552 -0.40098098 1.2790797 -2.5383456 3.761586 2.1914775 1.2622731 0.02764386 0.17755798 -1.0609303 3.4550016 0.42984328 1.309721 -0.10464624 2.19226 0.9744258 0.11978063 0.8898617 0.8109197 -0.6081557 0.08248413 -2.4957256 2.8344038 -0.37368524 -1.1236522 1.7419776 0.2995376 -0.3923974 4.7668996 0.07661141 -0.045406684 -0.9956505 -0.76263756 -0.9211774 -1.0784736 -0.7749753 0.41322416 -1.1649058 1.6477491 -3.1744199 0.730544 0.7716544 -0.7585451 1.2871958 0.32779622 -0.9745849 2.7810059 0.8888318 -0.23948923 3.6204007 3.4248486 4.106177 2.253965 3.1682816 0.22298364 2.299784 -1.8236902 -0.17671937 0.48526597 -5.37881 -1.5389647 0.086026266 -4.1479454 -1.4588192 3.087505 -3.9835248 0.573059 -2.0962503 0.34481788 2.0558515 0.53243184 -2.1645901 0.66840196 2.7292657 0.37377167 -0.005315531 2.5260303 0.33546552 1.2451792 -2.8317451 -0.9634099 0.27966145 -0.76643884 -0.38063133 2.9634023 0.51377195 0.4574676 0.68048227 0.99114543 1.0905728 1.1581469 -0.18120863 -0.8221359 0.8837988 1.9505887 -2.09629 0.70423543 -3.846598 0.53922087 -0.67415166 -3.3982697 1.9571897 -0.055659235 0.18687358 -0.41314483 1.4457724 1.0539659 2.8914266 -0.4898366 1.1882588 2.2454948 1.8607476 2.7724187 -2.9920638 1.5576967 0.016821064 -0.38400957 -1.057289 -0.2616018 -1.6042845 0.05529331 1.8807945 0.889318 -1.0193157 2.377834 0.00064056367 -0.3745603 -1.7947733 2.3085546 -0.109152064 1.2185051 -0.48473486 0.67009455 -2.7706845 0.66106635 2.8239408 -0.9383352 -0.6932907	2-amino-5-ethyl-1,3,4-thiadiazole is a member of the class of thiadiazoles that is 1,3,4-thiadiazole substituted by an amino group at position 2 and an ethyl group at position 5 respectively. It is an aromatic amine and a member of thiadiazoles. It derives from a hydride of a 1,3,4-thiadiazole.
134814701	8.082292 4.0738583 -1.63915 -1.5677749 -4.7099133 -0.45212296 -5.46366 -1.1123004 0.78974414 8.2505045 8.241404 -4.9796424 -1.5332735 10.452584 1.4583805 1.5912297 12.821392 -1.6033475 -5.4736433 4.5437903 -3.1510088 -6.9545646 -9.299878 1.6764727 -7.769445 1.4614067 -1.3257822 13.008132 0.29839748 -4.133912 3.7413552 2.1098135 -1.911606 5.2046328 10.0167675 -2.6377742 -0.96936095 3.6290576 -4.2279563 -1.4322523 -6.469494 3.1644647 13.147174 -1.501024 -0.44335663 -3.1705706 1.8052658 -2.3238668 -3.6608756 3.4705474 5.2099895 -5.5127425 2.8568535 0.2319881 0.8884819 8.991806 -0.70600826 8.302664 -1.3200502 0.6444119 6.88091 -6.415722 -4.3399286 12.442422 -1.6516296 -3.4617183 2.2955906 3.2150035 3.3194318 -4.0573497 -4.9729147 -0.45119664 -3.8742907 -1.5872362 6.163674 -3.7706351 -0.06809142 10.91448 4.615349 3.491648 -4.1641984 -1.3950036 -0.30530718 8.061649 1.9852428 -5.331358 2.812161 -6.4107246 12.127286 -4.422952 4.700328 -0.76171505 -5.3549724 2.6819465 -3.8248847 5.485387 -2.3605933 0.97183144 -4.303623 -1.8877734 2.0528507 -10.392763 -6.221036 1.1086491 5.496432 5.7762876 -6.4433174 -8.556789 -3.9238055 7.785831 -6.3949833 5.118188 4.1160398 -0.3429371 8.155345 -5.797327 -2.168099 -3.3600533 6.394017 6.836407 1.1879028 4.95797 -3.3039014 -2.85079 8.9706135 -9.419935 6.8320656 2.005215 -2.6589048 6.960175 -0.28694418 0.9393139 -10.120475 1.9624809 7.208435 2.9632082 4.952435 3.2694368 7.233872 6.102036 -3.3677638 -0.5311736 2.231935 5.5330486 -1.4837003 -3.7661111 -6.3374476 5.896147 -3.5508468 -0.9822111 -6.6250453 -0.9540968 -4.5799212 3.0732074 5.2627497 -2.1292276 3.171012 4.7397923 5.2077994 -3.6115336 -4.0030155 1.025591 -5.8462567 -3.2162502 -10.802637 0.32572043 7.507267 2.4838157 -3.716446 -4.429639 -0.7971703 3.662608 0.064751536 -0.5304769 -3.3943627 -2.3063889 -2.346813 5.2715816 -1.2562019 3.9995155 -4.5605674 4.850436 -6.131967 0.46570146 5.193562 0.17217973 -3.0104942 -0.3687269 2.0504985 1.4146852 7.09783 3.9836903 3.818675 -5.9073215 1.7417213 1.9704328 6.4502044 -1.7347972 2.5956774 3.2692776 3.3897076 2.8345976 4.8244553 7.724601 4.0499916 3.1054957 4.4346004 -1.1359516 1.3883637 4.7864714 0.6018567 -2.5306737 -5.0100617 -6.426446 3.000301 1.711461 2.7945523 -5.3832765 -0.4913548 2.9587686 6.174888 -5.0896626 -3.9657586 -0.78585756 -0.57763445 -7.608895 -2.6853855 0.40652645 0.16272536 6.082181 -1.5402174 -1.7479017 5.3503113 -1.705962 2.3367257 4.067829 2.4976106 0.81466323 -1.8785945 -9.741695 -4.2658644 -2.118009 -5.742359 1.6187265 -6.3093567 -1.8307134 0.32461315 5.315329 -3.8403218 -4.799777 1.7230664 1.8068027 -0.98374856 1.3024709 0.44481805 7.8852444 5.5291195 -5.062597 1.2135942 -1.1857538 -8.356012 2.8707237 -5.2473545 -1.3085476 -6.693993 -5.581812 1.3356014 -2.1614406 5.678438 0.25177518 -1.1209531 -1.3594849 -3.202631 7.718556 6.012243 -2.127547 -1.3648452 0.65400815 -4.010423 -6.0829506 -10.743442 -4.448899 -1.6483674 1.7932538 -1.431113 -6.99723 -11.819419 -1.6537848 8.80032 3.617158 2.9244432 -2.218057 11.139007 4.259655 -3.290428 -10.699882 1.6105504 -3.8495674 -0.649495 6.4448886	15,16-epoxydolabrene is a tricyclic diterpenoid that is dolabradiene in which vinyl substituent has undergone oxidation to give the corresponding epoxide. It is an epoxide, an olefinic compound and a tricyclic diterpenoid. It derives from a dolabradiene.
57339219	-0.22912183 7.6037145 -7.4976087 0.026309937 -1.8544908 -8.789832 -9.019018 0.688135 -1.94469 7.5374227 5.5139127 -7.817869 1.3394485 14.178466 8.210832 -1.5339003 5.2674828 2.1182973 -13.107467 4.3083234 -4.2977395 -9.039024 -1.6370724 -2.6328673 2.428299 0.04917995 -0.81951475 10.169174 0.18272412 -4.9922037 -1.4754272 -2.362623 3.222879 5.2159357 2.4430354 3.9263775 -0.48303324 2.7686844 0.7312811 -2.6986473 -0.539644 1.6370686 5.4177856 -9.21028 1.4961693 -4.5025806 6.026741 -4.6122284 -1.2805295 6.489108 8.776034 -0.7458806 6.8075423 4.233342 -1.792416 2.5082903 -4.2113037 -5.2120295 -3.0257683 -2.133816 2.356643 -2.4079127 -5.3599844 -0.3415501 -1.1257716 0.11579032 2.1130676 7.0029583 -3.2251327 2.556303 2.7847664 2.4188285 -2.894994 -0.5306727 0.4388162 -6.221113 -4.140902 9.518833 7.5656667 8.546176 1.8879273 -4.6800303 0.9540771 1.77541 1.3969351 -3.9395947 1.9829386 -5.071172 8.893061 -4.956922 0.97679603 -3.4779909 0.38167453 -1.674576 0.52848697 3.788828 -0.37978375 0.72186714 -7.7224207 -2.6713667 -2.172962 -8.835259 -9.772939 -2.8037245 9.060229 -0.6021638 -0.058013078 -4.368938 -1.0529547 -0.28888848 -5.1707144 -4.602667 -3.1729686 -1.2334992 7.545746 -2.0995073 2.8589482 -2.1175084 3.0243495 5.2794347 4.250732 -1.7873831 -6.9821424 -2.6682868 8.666017 -7.027301 6.415962 4.6747813 -4.5031037 3.602334 6.878049 2.7536926 -7.600157 -2.0737264 10.109065 6.9055367 0.78874326 -0.98512495 0.7508137 8.41477 -2.730632 -2.1050296 -1.740361 5.28995 8.203938 -3.0353215 -3.523563 -2.0273457 -5.2466598 0.2820011 8.542807 -7.7390003 -15.488522 2.846281 -4.985619 -1.2275202 7.3499637 1.2617307 -3.1390553 -5.4943285 -0.6828695 2.9570785 -2.7251306 -3.6100802 7.6098967 -4.120204 9.485558 3.0857844 -6.1546736 -5.3723803 -2.619731 2.8683953 6.571461 -2.3165271 2.9839642 -3.40443 2.254194 -1.0883778 -2.5935361 5.8592725 5.297363 1.867781 -8.970581 -7.09045 3.1117096 -3.9213877 -10.711644 6.659027 -0.1749728 1.7638569 3.6970594 0.95286185 1.2466526 0.47585064 -6.859217 -0.7449206 8.184123 0.014054954 -0.03734897 0.8856603 0.5138475 -13.383578 0.07344535 2.4886873 0.6332791 3.4726725 0.49238646 -5.3951597 5.1053367 1.0226789 -2.131693 11.82463 2.6265683 -1.9851218 4.5073934 -0.75352716 -2.6856403 3.054189 -0.5233482 -5.773957 3.0201302 -10.744783 -3.252829 0.021346148 -5.8037577 -3.3927252 6.3891044 -4.139393 3.4733489 -5.005062 5.6855264 11.299539 6.25291 -5.822221 -2.456887 0.16892004 0.14055544 -1.9055243 0.15062213 -8.281543 -4.239616 -6.095169 -7.2268624 1.2457272 -2.779805 -4.35384 2.935771 0.18528095 -3.9695764 -2.659256 2.9327598 7.03579 0.12768197 2.704231 -0.11866 -0.51949275 5.9753313 -4.0560064 1.1493647 -4.6796327 -2.0561686 -5.6432433 -7.0290203 3.1250997 -9.152005 -0.8731838 2.2711954 -2.5781448 -0.56390977 5.256388 3.372098 -0.82743734 -3.3798547 8.3600855 8.625348 -2.4789293 5.6374974 6.506935 3.5279567 -3.2298872 -10.15114 -7.204558 -2.8606207 9.095897 7.362156 -4.845279 -0.6250895 2.363441 6.9567184 2.5456355 -4.3967857 2.4279442 8.50597 -0.063316986 1.7561197 -3.7357779 9.28685 -2.094222 -0.9046927 7.708445	4,10-dihydroxyperylene-3,9-dione is a perylene that consists of dihydroxyperylene-3,9-dione bering hydroxy groups at positions 4 and 10. It is a member of perylenes and a diketone.
54675858	-2.2289941 2.4271033 -1.2225864 -1.2856811 -0.9729597 -5.038532 -3.2678084 0.98864377 -0.7009068 1.2848772 3.6477778 -4.4758005 0.1720177 4.4529715 2.789119 -0.6262114 1.6928338 -0.05304159 -5.292706 3.328165 -1.7520924 -2.4912627 0.8804071 -3.9870908 -0.40110904 -0.4226222 -0.9645207 3.9801288 -1.42496 -2.6234899 0.024918199 -1.2870276 2.57895 2.760473 0.1386354 3.7213135 0.23314726 1.5165766 0.6932159 1.0257353 -1.2398648 2.2918813 -0.71238995 -3.5413625 1.177442 -1.7124925 3.6568944 -2.2526536 -0.6016464 2.006754 3.905656 -1.1191399 1.6242125 2.7374115 0.5791387 -0.18020257 -2.6530957 -2.8834136 -1.7787807 -0.33683693 -0.8678932 -1.5934514 -1.8241316 0.71092296 -0.9776214 0.1531944 1.2816589 0.8162024 -0.3768844 1.6606818 1.814001 0.24178988 -0.8797244 0.2598472 -1.9521964 -1.9072958 -4.061959 3.2923121 3.9118936 3.8447165 0.38362378 -3.6544318 -0.30609792 -0.19877538 0.7407414 -1.3707317 -1.7186203 -0.48750082 3.932975 -0.8179674 -1.4375565 -2.1063898 0.4141998 0.41332847 1.2669698 0.9358077 1.7291387 -1.1458054 -2.6527908 -0.29222238 -0.59771603 -3.5802171 -3.5327718 -2.0051882 1.389256 0.3305384 -0.21428812 -3.1053624 0.93797785 0.9957936 -0.91999656 -1.1577485 -2.301889 -1.2885425 3.8552353 -1.2151642 1.910799 0.7142375 0.9439506 2.7050736 2.0824668 -0.75856084 -1.8788157 -1.0741087 3.5334167 -3.0803788 3.1605024 3.1874516 -1.528589 0.7768031 1.9617487 1.4177879 -5.0668306 1.1082639 4.079579 3.1288393 -0.681559 -2.265582 3.181814 3.6286285 -1.8047471 -0.7211528 -2.1245518 1.2922587 5.075112 -4.813025 -1.4899302 1.1796695 -2.2142868 1.6184253 3.789678 -2.0004005 -6.4137526 1.1585491 -0.100035585 1.3247498 3.778031 -0.12636706 1.1872282 -3.1741786 -2.527678 -0.59595627 -0.67535186 -0.74755305 4.697687 -3.091306 5.039778 2.618535 -3.1538496 -1.4687302 1.2497026 0.08683002 3.2406845 -0.94960034 1.3008626 -0.953598 3.3162022 2.40762 -1.8011721 -0.1814053 3.1092641 -1.1821259 -4.2575274 -1.3310128 1.2150965 -0.8026283 -3.8820026 1.7282149 0.1452955 0.74920106 2.3245976 -1.0343297 1.0119032 0.3609713 -3.4609048 -0.64768064 2.7721848 -1.5624975 -0.12001042 -1.042501 -0.6986966 -3.2161329 0.6192966 2.8789413 -0.07535273 0.4863498 1.1558046 -0.8364435 3.2381191 2.5752876 -1.4646817 3.2678778 0.5715422 -0.90384585 3.5679607 -0.21981755 -1.3791054 1.8447683 1.6688027 -1.2420678 1.6501837 -2.7835093 -4.380925 0.29630992 -3.5041943 -0.04742866 3.2671294 -0.3263294 0.4078558 -2.252114 1.2498336 5.4032598 -0.09574872 -1.6610789 -0.8956497 -0.08807965 -1.7431176 0.021082953 0.16235302 -0.6239449 0.30521494 -2.082553 -2.0309718 0.41825664 -0.14674938 -2.542293 2.6127021 0.82635844 -1.874255 0.6931105 1.2269258 2.372198 2.4334095 0.06213785 -2.4576468 -0.36203584 1.4013015 -2.1302285 1.0496407 -3.2032769 -0.7081488 -2.8652046 -2.192983 1.7950547 -3.3804326 -0.2813669 -0.8669186 0.7793399 -0.1384753 1.1068871 1.0569828 -0.8026797 1.7475058 5.3637056 5.073999 -1.6234698 2.0613484 2.4202287 0.4856085 -0.02999385 -4.4595327 -2.6527739 -2.215593 3.1460133 2.8278053 -2.690393 2.4081616 -0.19959804 2.1902866 -0.09192166 1.8830669 0.7197112 3.5516224 -2.2348323 1.4349943 -2.4044654 0.5798974 -0.37186396 2.3583126 4.012479	Vanillate is a methoxybenzoate that is the conjugate base of vanillic acid. It has a role as a plant metabolite. It is a methoxybenzoate and a monohydroxybenzoate. It is a conjugate base of a vanillic acid.
119058138	-7.3450594 23.51975 10.840945 -3.6706479 -2.6165571 -57.188828 5.749657 -1.7694352 32.546444 11.8600235 0.44280797 -14.61595 -27.265005 18.767982 13.552154 -5.336122 16.488747 -23.16649 -69.081085 33.6058 -17.526775 -46.306892 -32.354446 -14.764513 -25.064009 8.326218 8.833291 19.359922 4.640513 -18.82518 8.070917 -8.865478 6.558932 26.40549 48.41712 1.4687693 -14.971099 30.186838 3.7087018 0.6803035 -32.758186 13.382596 -2.6312108 1.2740207 -9.835341 -0.057087243 -3.3101442 20.675623 -6.6768765 58.54461 22.788237 -8.338966 28.29295 5.679416 41.81569 3.2986906 -9.332843 31.28021 -10.780222 -6.340459 15.019914 -22.58698 4.0225415 21.12001 -18.671919 -1.93876 15.62156 11.877178 -1.5673296 -21.565565 1.8848305 13.540414 -31.1543 11.670774 0.74831665 -17.246634 -46.750343 32.40889 -0.4327625 9.205267 -28.420149 -21.704197 -14.037487 9.642244 17.021418 -9.460039 25.337143 8.14969 24.677723 -8.44757 -2.996535 -2.451088 -1.6492143 10.917635 -5.172287 -8.210705 24.165768 7.469529 -2.099776 -11.818646 28.99159 -4.1810913 -39.79308 -4.3280888 26.147224 10.399534 -6.317539 5.3783374 3.6577306 15.70872 -20.944128 15.406144 9.538206 -5.3049903 42.774746 -27.130186 -13.313023 16.126753 30.2627 22.60942 24.411573 10.571327 -33.58575 -10.787141 20.147388 -54.21573 44.92924 26.357286 -35.580376 23.028269 -0.3523804 14.120958 -39.26597 46.223038 62.50569 10.540933 12.998541 -9.228678 47.92502 38.403755 -22.911144 -1.5889595 9.319639 13.63029 61.37498 -25.17791 -22.282475 45.80977 -33.863914 5.792303 21.48678 14.155001 -30.165644 11.544431 2.9571342 16.727745 53.481773 29.743319 55.106476 -13.74977 -51.76748 1.2099174 -25.386051 -1.521632 14.346108 -7.946714 79.70829 20.538296 -32.208725 0.28542346 22.234324 32.009483 24.57905 -7.632648 -10.629164 3.284269 41.018612 38.86349 -10.176909 -6.132645 -30.351692 3.9941752 -30.48216 3.840025 4.5777593 -8.510325 7.130591 -20.650253 12.088952 -1.7851496 20.724554 17.010414 8.781182 16.598352 4.5888214 21.259632 9.077572 3.7292151 7.3075905 5.4401994 2.1544392 -1.3532151 16.782965 37.77988 16.698093 -3.0615437 -4.743881 0.063940465 0.21589825 22.647516 9.633861 -7.2740784 -21.664543 -9.924704 -12.383044 23.440733 -7.5240808 -0.76473665 15.732351 -15.937595 -5.17743 -1.7281231 -2.78073 29.11949 -16.234964 -26.550749 -27.488174 12.162702 10.458925 15.790357 1.8157587 8.453318 7.305429 3.3641672 -4.217794 1.6957138 29.97509 -0.86360425 -41.300087 -21.414894 -7.934534 -3.3575976 -2.9241269 -6.3756104 25.442223 5.1611295 2.650519 -19.322338 -9.111583 -5.917962 12.8963375 9.947925 -18.215239 18.418037 17.757929 22.829378 1.7984699 -40.213078 -17.460596 11.695468 -20.82394 -18.500196 7.2881722 -2.867274 5.8788977 -10.988579 20.858297 14.577118 29.655218 -8.26157 4.246992 2.5475342 0.26593438 2.8687842 44.162605 40.37571 -6.039256 -19.616806 18.766638 17.923271 0.25219923 -6.5987244 6.942402 2.225706 28.490276 -24.92491 -18.441586 -10.447122 34.961296 8.781464 15.917686 -20.955332 52.292404 -7.371662 9.8036 -45.555035 -8.343285 -12.423509 24.64733 12.987448	[4)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-D-Galp-(1->3)]-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->]n is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Capsular polysaccharide of Streptococcus suis serotype 2.
25244587	2.393859 13.332268 2.9119506 0.17094386 1.2285876 -23.040937 1.7737429 7.1930537 13.28783 3.3425632 4.293002 -7.734424 -7.461211 11.446232 2.2151027 -5.2742634 3.335824 -2.7757711 -23.51673 12.139396 -11.663437 -14.407136 -12.839971 -6.1844068 -10.970944 2.087077 -0.009534933 7.9699435 -1.850656 -8.437999 -1.8375224 -2.0841274 4.255581 9.320063 17.819723 2.4272292 1.3079569 8.622305 0.056275383 0.008846968 -10.55043 5.2022457 -1.5805553 -3.7579093 -7.4611206 1.7474445 3.4069648 2.7340286 -2.3336394 9.623719 14.888751 -3.6595457 8.644475 4.24548 14.169349 -3.388054 -3.75378 -0.33144256 -8.657376 -2.3187082 4.165555 -5.071821 2.4627118 5.3547726 -5.533771 2.2732027 4.2236805 4.7978835 3.4825099 -6.7071514 3.3250377 6.553493 -11.677761 4.0504794 -1.4299314 -4.3588076 -17.570208 10.403789 1.5047711 4.639402 -5.9634023 -12.33226 -2.3651893 1.7646697 0.3361103 -2.1032789 11.4960985 6.998349 7.413736 -5.242458 -2.1675832 -2.0678656 1.208914 2.6810846 -6.6778836 -1.26567 11.425254 -0.09223165 2.2179816 -2.9753377 7.044267 1.7718847 -14.612429 -1.5285907 6.119198 0.23516463 2.1738048 -3.1331434 2.7194374 9.161475 -10.348376 -1.0246583 0.2005103 -1.4770962 16.768785 -4.2663245 -1.610539 -0.74853086 12.628446 7.524427 13.459553 -1.3639543 -18.538809 -4.445109 7.8707995 -19.071589 19.552608 11.491188 -5.539628 12.411214 3.8770514 3.2023547 -14.039103 13.765114 24.327318 4.5809665 11.441659 -0.75589454 16.048134 14.879801 -1.1956325 -3.1569684 3.1612573 7.0658607 24.191242 -7.37274 -3.7122016 19.408459 -12.119038 1.3877015 12.24406 3.8989983 -17.501368 -2.1793852 0.24493805 6.101919 17.761827 10.21641 14.9747505 -7.0569444 -13.735263 2.7923563 -14.749717 -3.5028412 5.91022 -9.7428875 27.971094 6.948954 -13.844944 -1.9635117 8.365896 9.753474 9.5522175 -5.1460195 -1.2716815 -2.4214742 14.703838 8.520581 4.8607235 2.7652934 -6.1873736 2.3089461 -10.299291 -2.3396518 3.0756273 -6.044254 1.3498306 -5.700737 1.8466963 -4.1460104 10.781922 7.7665734 4.0657425 3.395689 -5.501763 6.508406 4.600893 -2.2316194 -4.8001328 -0.34970158 -5.2909274 -6.2898564 7.1771398 14.922073 7.5028048 4.735094 0.6814759 -1.6375027 5.9847484 11.067041 2.7249763 -1.2834945 -6.703893 1.9148364 -3.2776518 5.949789 -1.5915955 2.79871 6.7632933 -4.4528556 -3.8833761 -9.433782 -4.499599 5.231999 -6.0420494 -11.781298 -6.6120687 -2.3669827 2.9050333 -2.3767824 0.31168628 7.355374 2.086697 2.1179135 -3.2253668 -1.7679632 12.8975725 -2.321205 -7.6306477 -5.0222654 1.2412848 -5.8403916 -5.9519753 -3.4427278 9.693784 -0.70667785 3.5000787 -3.7769945 -1.6876293 -2.8115902 7.489161 5.376005 -1.5622516 4.17137 4.020678 11.392894 0.24928483 -16.135206 -5.501749 1.9040455 -4.6371956 -3.5695624 0.5371258 0.28256765 1.130611 -4.543937 3.7952483 2.661017 6.452762 -1.6206639 1.5701771 3.7559843 6.0957794 -0.84354573 16.614786 12.009607 2.9410763 -9.847819 2.2420652 5.4736857 2.8747842 -8.619784 -5.4689093 -0.60991377 9.28654 -9.994709 -4.205288 -8.064984 9.102979 1.2756398 5.499126 -3.969986 16.631426 -5.56417 3.7222779 -11.600115 -5.8974886 -1.8607424 6.6933665 6.2546935	UDP-alpha-D-galacturonate(3-) is trianion of UDP-alpha-D-galacturonate arising from deprotonation of carboxy and diphosphate groups. It is a conjugate base of an UDP-alpha-D-galacturonic acid.
129320470	1.8188694 5.066235 -1.0941886 -4.3409967 -1.6327083 -5.8791313 -3.0092664 5.006477 1.2861857 2.60806 3.954233 -7.243967 -1.0075294 4.0714984 -1.4160684 -4.5029254 1.7754936 0.8121308 -7.7067013 2.1411526 -4.52922 -6.1802964 -6.777228 -5.2938185 -4.6454115 0.62739146 0.1769743 7.9216914 -3.1495073 -4.4538713 0.4158177 -4.323966 -0.17992814 4.37515 5.822276 4.3403373 -0.35686797 5.276944 -2.4875598 2.097115 -3.3006034 -1.3324939 0.44190294 -3.8669574 -5.990508 -1.0161552 3.4145944 -1.4469066 -1.8154366 1.6481656 8.289384 -0.98755133 4.3569584 4.86157 2.7553096 -2.307238 0.35507366 -3.5063035 -2.725722 -2.9844453 -0.021227315 -6.672858 -0.027050085 6.68721 0.76984113 2.512316 4.1319804 2.103337 2.0736334 0.98459363 0.5634211 2.0933537 -4.956899 0.2739522 -1.9614623 -1.332664 -5.9370837 5.818374 3.8725007 4.645913 -3.0658777 -2.9988544 0.023618847 2.577511 0.3210546 -2.0963757 4.575431 1.9178758 9.486494 -3.3642235 -2.9787507 1.4311142 1.5840291 -1.4941567 -4.9259186 2.616661 4.1945496 0.359038 0.8282567 1.9651384 3.7869482 -0.48310754 -5.8585057 -2.5201273 -2.2466958 0.071428955 -0.24736702 -1.8989292 1.5438207 4.8806863 -4.0722775 -1.6208375 -4.8561945 -0.26220655 4.697522 0.47335812 -0.3038066 -0.7648738 3.982255 5.582017 5.9221625 0.7915209 -6.99568 0.73022175 1.8987099 -8.458199 8.14165 7.0467467 0.69739777 4.063851 7.642963 -0.9633712 -5.862824 3.3998895 7.4014626 0.9676431 4.524114 1.9496841 9.576008 3.2003522 -1.8399361 -0.717988 -2.4136071 4.1723647 5.516702 -8.446119 -1.1121202 6.5432296 -5.5663977 -0.5378625 2.531398 -0.7234106 -9.65402 0.114725776 0.023226686 -0.11868951 5.505947 5.7826715 4.8857455 -2.5187497 -5.643024 3.3440754 -3.9997048 -5.481207 1.9885933 -4.059501 7.190998 3.333949 -6.0960145 0.0733237 1.5598499 5.2481694 3.501428 -0.19040312 -3.5061355 -3.4513915 6.4886823 4.864697 -1.6618487 -4.1070113 0.7807899 0.95939606 -4.6880136 -1.9792743 2.0160587 0.47344118 -1.4051331 3.6824343 2.9167817 4.03815 3.4355192 7.233061 0.42437035 -1.0711734 -3.1222303 -1.4744519 3.5222507 1.727141 -0.49674934 0.5562985 -6.0842896 -3.4801621 2.343984 6.96973 1.399916 0.3116859 2.240597 0.09877734 4.660136 3.685699 0.33920193 -0.88927937 0.36974192 -2.9514415 -1.0019455 0.2170287 -1.7387801 1.0114917 4.198088 1.0546733 -1.1779897 -1.615199 -4.279764 2.3109825 -7.7773533 -2.2362237 1.4350122 -0.5100003 -3.0719655 -0.053538173 1.3336563 3.7698815 -1.3737437 -2.631794 2.355106 -0.025917746 4.9983263 -2.0647342 -0.33415338 -0.5988872 -1.414155 -1.6179024 -1.9827043 -1.5656015 4.318707 -1.927957 1.967529 1.4389019 -1.5714799 -0.89066947 4.7647552 1.0525599 0.34602427 0.6845436 -1.2480966 0.06510912 3.2145925 -3.9691794 -0.73962814 -2.3609397 1.4630101 -4.197375 -0.3151736 -0.23485759 1.7066743 0.5685059 -0.5371332 0.050144613 2.4368107 -1.1466154 -0.29434624 -0.74235046 3.4995418 2.4274125 6.2483535 2.280793 0.9158345 -2.4583082 -0.67562056 -1.5726852 -5.012223 -1.9144306 -4.2982697 1.3848467 5.0444236 -2.0499868 -0.55650395 -1.1020762 3.7357883 0.36686462 5.428405 3.0041018 4.54527 -2.5040894 1.9890453 -6.28591 0.6161164 0.9973734 0.8699411 6.264077	[4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate(2-) is a (4-alkanoyl-5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate(2-) obtained by deprotonation of the phosphate OH groups of [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate; major species at pH 7.3. It is a conjugate base of a [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate.
52921891	5.5686803 11.032217 0.18305683 -6.740781 -2.9321234 -7.952736 -7.601546 2.670149 -10.500855 6.690266 11.900812 -7.7961063 4.7398324 4.3728514 2.6073823 -4.717223 6.323901 4.0434513 -14.739214 5.462834 -2.8192973 -4.87192 -0.9196148 -9.05859 -7.0716295 4.1564 6.1712637 11.857111 -6.010736 -6.981159 -0.51365906 -4.408147 -4.7751875 5.517683 14.626089 8.278151 0.7181823 5.690005 -0.14515385 4.409588 1.7287335 -6.025754 -1.0127203 0.4178778 -8.059297 4.0710115 -0.8898785 1.5171027 -3.2019851 2.7920425 7.713207 6.415896 4.937677 5.895135 0.22519296 -3.6586425 -2.4214687 2.1910768 1.7997489 -5.5497003 1.1957735 -9.106024 0.13709505 10.169434 1.5837252 0.94081384 3.8598964 0.23922619 3.9661665 -9.398952 6.7684464 -0.27999014 -6.1910152 0.42911533 -2.1456516 2.8998594 -5.945421 7.814056 3.8144128 4.8936715 -4.4994216 1.0957576 2.509339 11.134211 2.0624623 -3.5364444 -3.8132381 -1.6534377 10.406673 -5.51314 3.1989682 1.6314056 6.7099476 -1.9973023 -1.2754662 2.518609 -2.2620285 0.3849149 -2.2586293 2.4985893 4.802984 -0.40810797 -6.5029063 -3.5866008 -4.527599 5.869991 -4.251057 3.6548743 3.131014 5.4372015 -5.4529996 -1.7987894 -11.214036 -5.669086 -1.1737295 0.3619874 -8.384815 9.087358 5.640511 10.154995 12.102287 0.004252404 3.3643904 2.4946826 8.61379 -15.828725 9.4386835 11.814684 -6.1557713 6.944006 9.403228 -4.271535 -4.67904 2.271359 8.279664 -7.0336494 1.6462495 -0.27022964 12.300599 3.1432745 -1.6384195 0.54593277 3.4048111 5.647296 8.44522 -14.633999 -4.14959 7.2821927 -5.70538 -1.6010388 -2.2991292 -3.184495 -10.540414 3.9569304 0.54719645 -1.9273186 -1.0577228 9.011269 12.821043 -2.3806727 -10.000549 7.6466265 1.1731926 -4.815444 8.730844 0.7012465 4.6418605 9.414591 -2.3645296 4.1235948 -2.5773447 10.227949 -1.0825769 3.0189846 -3.2313356 3.917283 12.394078 4.1824684 -5.663864 -5.895934 2.3668401 1.4274251 -9.304487 -0.7392427 6.734365 3.4213715 -5.893592 -2.67288 3.950316 6.741775 3.9310546 10.639972 2.0262392 -3.9879484 5.132072 6.596364 8.326611 2.4248078 6.437131 1.7515681 2.9277458 2.624043 0.8732261 -0.8756745 3.1567683 -4.044644 1.5595379 -6.6267037 5.7410307 -2.6749215 -0.17280471 3.5831292 7.4168677 -7.2729225 4.9220004 -3.5992658 1.5475138 -7.6327305 5.1823626 -4.155235 -2.9232457 8.371337 -4.658332 4.113131 -14.055198 4.6630445 -8.591066 0.8256993 -3.4491003 6.6268206 4.3256803 2.314578 1.3721384 -4.351856 4.535516 -3.2167737 5.6599917 -4.203768 -7.8969383 -9.71142 -4.6309605 -1.428295 1.9699786 -4.821831 1.4320726 5.8280272 -4.854312 -0.46118957 -5.175284 9.040461 8.328597 2.8536644 -0.15335575 2.7279382 2.5739834 -6.8599653 9.955213 -0.030119061 -8.906924 -4.7582273 5.8251977 -5.4847507 -4.043681 -4.0530095 1.8587841 4.5885453 10.597642 -2.503709 8.242386 -2.184746 -3.0290308 -2.3080256 -0.66868967 1.148259 0.1922844 11.241201 -0.25617266 3.7410889 6.5839324 -4.322692 -8.394861 7.552212 -2.967805 4.821334 7.6532526 6.1142187 0.3262751 -2.1110332 7.809164 6.7079177 5.5322847 1.7595472 4.72324 -2.4503038 0.7507232 -1.67643 0.16053598 2.0227706 2.7154107 1.7529439	(18S)-resolvin E2 is a member of the class of resolvins that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid carrying two hydroxy substituents at positions 5 and 18 (the 5S,18S stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a diol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (18S)-resolvin E2(1-).
7098628	0.59721524 1.6689554 -1.630373 -1.8485801 3.020823 -5.8613343 -4.123204 2.9999826 -2.7646987 4.5686827 4.6912203 -5.7643747 -0.9040274 -1.1494863 1.2647145 -5.878155 -2.1449447 -1.7846557 -5.802632 1.1867721 -3.7609286 -1.2365716 -3.2260838 -2.014824 -0.027672544 1.3019491 0.34827897 1.528294 -3.7778432 -2.7357893 -1.6974776 -1.1276252 -1.647154 3.6104956 1.8539546 -0.34106904 -3.161497 3.0429778 0.1887429 0.5383964 -2.8885174 -1.9736135 0.12990816 1.5130366 -4.9177775 0.5354954 0.5480095 -0.8272563 -3.8587484 3.103115 1.5622976 0.5920331 2.4763544 2.229939 -0.17111498 0.88813055 -1.3034965 -0.44020832 -3.596087 -2.9227788 3.063796 -0.40370065 1.2632048 -0.85150856 -2.5991645 2.2265153 1.9359492 1.5747399 -0.6230295 0.61675125 2.7503114 -0.19580814 -3.2868862 -0.7565109 -2.3082013 -2.0348032 -1.3475156 1.2667471 2.149452 5.3548665 -0.57459253 -2.4804764 -4.8659396 3.7302828 0.28662133 -1.2991886 -1.2498837 2.21587 2.511614 2.0678732 -0.49490649 1.0058664 -3.245161 0.8168886 -1.8207314 0.38059953 2.3335109 -2.2791638 -1.0513353 2.3857903 -0.26985535 1.5475266 -3.6432452 1.3149422 0.4625835 -0.9957139 1.0649492 -1.9953542 0.9724605 1.1095655 -5.655466 1.0511314 -0.33628026 -0.047172353 3.7813666 -0.16473491 2.9141273 -0.350311 -0.7738074 5.7195315 4.320725 -1.219007 -2.6871357 -0.88887644 -0.2718596 -2.6859875 4.318808 1.2057408 2.1649396 1.2886317 4.607679 -1.8060237 1.153097 3.0177836 0.2982666 -1.9490125 2.7641435 -0.27948463 4.2868705 0.84321356 -1.6543478 -1.624911 2.1876178 0.28034407 4.209738 -0.97029674 -2.039746 4.371367 -2.6153486 -0.5020117 2.189973 -0.64302856 1.1738832 -2.548943 0.2730083 0.19802392 3.0993412 1.156246 2.5868652 0.40307644 -1.7930164 -0.3683597 -1.7282594 -0.6940376 2.9029324 -2.4148989 2.7678907 0.6247751 -2.7290876 -0.8288667 0.5438703 2.0064986 1.2531154 0.021671802 0.31709984 -0.68435496 3.7334888 3.5487719 -2.2077217 -5.597412 0.7504233 2.9527915 -1.8898169 -1.37248 1.8499064 1.6642771 -0.3251964 -0.39482975 3.2502928 2.3882475 5.39388 5.424027 0.015483066 1.8033261 -3.976077 -0.10470054 2.7747629 1.3975304 0.8604004 -0.6469982 -2.782601 -4.898921 2.558031 4.3840685 -0.08808732 -0.04560083 0.9201436 2.8922465 2.414745 4.389859 -2.6034956 1.3849506 -0.84823626 -0.9844793 1.6495391 -0.14206384 -0.44989067 -1.1878965 -0.40060103 -0.27696794 -0.89950687 -1.9558988 -2.6088772 1.6515404 -2.0615923 -1.8975223 -1.3295007 -1.346287 -1.7519417 2.2958002 -2.8818717 1.7248039 -2.820465 1.2295306 1.9570024 1.9064025 3.8726728 -1.1255864 0.577531 -0.8578274 1.7048392 1.28061 -1.1508456 0.15743509 -1.3564352 -0.4312806 3.0227797 -0.52002066 -0.4885546 1.0189929 1.9562477 0.30883613 0.2218732 3.3577971 -0.74648726 2.188762 0.38714057 -3.3665943 0.26847786 -1.8169862 2.4059796 -2.49398 1.1901659 0.22729118 2.8110356 -0.6864909 0.27180025 4.277866 1.9486908 1.8650576 -2.1767673 0.01738751 2.0515893 2.2527208 2.3506463 0.12617557 1.8264468 -0.2847314 1.8189594 -0.62530434 0.10993865 -2.9672258 -1.3076466 -0.69659 6.196232 -3.0474756 1.9983081 -0.2808121 2.33747 -0.66009295 5.9603577 -1.7250341 1.813758 -0.9521712 -0.39833486 -3.211531 -0.7010466 1.58589 3.5647523 2.4863462	Taurocyamine zwitterion is zwitterionic form of taurocyamine arising from transfer of a proton from the sulfo to the guanidino group; major species at pH 7.3. It is a tautomer of a taurocyamine.
10985677	-5.8559885 13.2673435 5.7469654 -3.717024 -3.7281222 -33.658245 3.2129407 -1.8223176 17.419949 7.9302044 2.094866 -8.308098 -15.272575 8.675559 6.939109 -1.3897645 10.412896 -14.168861 -39.374203 19.883617 -11.0217495 -29.77831 -19.59147 -9.33105 -12.674572 4.8855085 6.967545 12.341378 2.3240838 -12.7627125 5.7461495 -7.4397426 2.7141514 16.559683 27.131899 2.9856977 -9.467791 17.940731 1.3852926 1.2941548 -18.361992 9.037544 0.2317392 -0.1297397 -6.6782064 -0.7496505 -1.9973093 12.943035 -5.41071 34.082005 14.601067 -4.846995 16.992092 4.751961 23.693478 2.653168 -4.4260287 20.814981 -5.841364 -4.582744 10.50475 -13.579497 4.4120474 14.281681 -12.454758 -0.61099875 11.647822 6.595954 -0.49645567 -11.392865 1.2483011 8.091556 -21.329617 5.205307 -0.6704098 -9.9033165 -27.509521 17.799257 1.7394304 6.416995 -19.043941 -13.416218 -8.671242 6.829906 11.452499 -7.7483053 14.098959 4.917726 16.120369 -3.309357 -1.8940392 -1.1109322 -1.1410853 8.659411 -3.8139212 -1.2516273 14.229559 3.5799735 -2.8438296 -7.441835 17.993904 -3.4022517 -23.727533 -4.0778437 15.233267 4.6189837 -6.8257265 3.6038747 1.1870191 11.368823 -13.292124 7.3686733 3.3243158 -2.808819 25.313461 -16.500914 -7.386069 11.366959 17.498371 13.699684 12.2904 6.762549 -18.724472 -6.556479 13.688596 -29.978907 26.85163 17.439362 -20.685915 14.21923 0.27570698 10.8265085 -26.787708 28.5653 36.507164 4.1231046 5.5909543 -5.265864 32.539955 22.612007 -12.877715 -1.9106269 4.670622 9.548966 35.404484 -17.781858 -12.997011 27.420605 -19.431099 2.2865446 9.626763 8.932881 -19.394638 8.01685 3.9347792 7.6443405 32.13444 17.8252 32.98666 -9.020414 -31.016752 -0.31729543 -15.844802 -1.5301841 7.359338 -5.235581 45.89738 12.511726 -21.071047 0.9120761 12.945413 19.388626 15.034978 -3.6564605 -7.1370997 1.1238706 27.646538 26.24834 -7.610796 -5.184043 -16.865044 0.8786149 -18.825972 4.314156 2.85338 -3.708037 2.2285113 -9.866556 8.658123 0.11686289 13.766799 10.535288 6.512763 7.9582515 3.488241 12.047043 7.9116206 3.0420704 5.4193745 2.8212276 0.50541365 -0.0054372717 9.977723 22.438805 9.316084 -1.8122153 0.10656636 -0.57071793 1.0819309 12.353288 6.6913905 -4.059562 -11.533768 -4.8017397 -5.5340204 14.052542 -5.4149513 -1.212476 9.921551 -7.6956553 -1.8085386 1.2950354 -3.500643 18.332933 -12.03415 -14.315377 -15.501793 9.726275 3.5772805 11.278773 1.1820118 5.361372 2.2229297 1.082242 -1.0004991 0.38901502 15.23146 -0.13654555 -25.33883 -14.035773 -3.0721865 -0.22674838 -2.0777888 -4.5345273 14.87639 1.6516472 1.1768856 -10.108384 -6.5888367 -3.3231382 9.65452 6.173492 -10.211673 11.717994 8.865769 11.581734 2.6162984 -22.121267 -8.784225 7.0376225 -11.367912 -11.450888 3.4160192 -1.7339205 3.0651133 -5.388649 12.203529 9.246933 19.217056 -6.6620445 3.082792 1.1300908 -0.6622671 2.9936197 25.596512 22.864246 -4.941274 -10.858824 10.060734 10.745202 -2.286933 -1.3295286 5.5640635 2.2961922 16.854021 -14.552681 -10.814906 -4.19982 20.591175 4.580866 12.237999 -14.778448 31.984577 -6.2880297 3.608783 -30.018785 -5.618392 -7.259227 15.351087 8.741719	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 4-position. It is a glucosamine oligosaccharide and an amino tetrasaccharide.
74128	-1.9814765 3.196007 -0.35121953 -2.1396751 1.178828 -4.6666446 -4.6325936 2.2452028 -3.2196786 2.3741133 3.0722764 -3.500153 0.63715094 4.361023 2.9864635 -1.2534385 1.4021953 0.6735327 -5.146018 2.3545358 -3.4124055 -0.9303927 0.3165274 -4.169349 1.114779 -0.1599507 -1.2191058 4.439328 -1.9352562 -2.468515 -0.92299116 -1.6376824 1.8547573 0.9764574 -0.66695863 2.9108663 1.6008154 1.2176987 0.077373326 0.74451965 -2.1095874 1.226536 2.0505705 -2.6265604 -1.1474737 -1.5922902 5.358783 -1.8622441 -0.8712454 2.5557833 3.5757797 0.10743396 1.8731554 1.2143421 -1.8848994 -1.1076568 -2.6791763 -2.8517776 -3.1249156 0.30555707 -1.5418357 -0.15483508 -0.40285546 0.6331813 -0.69070107 1.1629575 -1.485512 -0.260187 -1.2041733 1.2113484 -0.2199415 1.9136151 -0.17223442 0.9932558 -1.301923 -0.6380886 -1.7658782 4.1364985 2.628442 3.4364 2.0078435 -1.4560724 1.3906513 -1.3600702 -1.1210175 -0.26475608 1.8605573 -1.715905 4.3331537 -1.5304177 -0.58860093 -4.32187 -0.7252888 -0.038164273 1.0090612 0.32616782 -0.48036027 0.7993263 -4.7990417 0.32079744 -2.441815 -1.7825046 -2.6205904 -1.4007459 2.0007482 0.5712968 0.81953305 -2.7686837 1.7708081 0.2238808 -1.674896 -2.4018123 -2.351069 -2.28861 4.5827894 -2.799087 2.3290749 0.44486177 0.40565014 3.5900784 0.48127866 -0.053685766 -3.7451491 -0.68461466 4.945615 -3.7705178 1.4436706 4.427033 0.47775638 0.40573278 2.9789138 1.3268948 -4.082781 -0.009279564 3.9381866 2.7091715 -1.6318003 -3.8971667 0.8408153 3.0830681 -2.2017667 0.30363113 0.2713578 2.7417157 6.507759 -3.6399348 -0.8853927 0.9134744 -4.5019555 1.9820285 6.833815 -3.915122 -7.4532695 1.0281852 -1.7537278 0.38747883 2.1253796 0.021399736 0.7391362 -4.855954 -0.40058947 -0.8494152 -2.4023907 -1.9380668 3.8876069 -1.2370557 6.1705184 1.375325 -1.5809712 -2.1543818 0.053905196 -1.323133 3.8113482 -0.82197034 2.2112665 -2.7005203 2.9225256 -0.4889747 -4.57136 -0.37208855 5.1130643 -0.4162939 -3.8823075 -0.5530953 2.735705 0.45257628 -3.8152785 1.424173 -2.194883 -0.006977491 5.225615 -1.8391623 -0.78696764 -1.0878143 -3.506868 -1.2181047 1.9734819 0.39061064 -1.0007879 -0.9589197 0.9794566 -6.6305165 1.3586 2.083679 0.24749683 1.0300308 0.5724003 -1.3329322 4.3366823 2.856867 -0.63171494 4.740615 0.9113365 0.6171515 2.805797 0.9694236 -2.1634703 2.39789 -0.35060096 -2.4042914 1.5817858 -5.777804 -4.4450316 -2.0386562 -4.213228 0.46965313 4.1513524 -0.61776835 0.7656692 -2.580022 1.1984035 5.9201293 1.3868697 -1.5057955 -2.1634617 -0.4513803 -1.655135 0.81249136 1.4169879 -0.4358655 -0.33156258 -3.3697577 -1.9474621 -0.0042269244 -0.15496534 -1.409282 1.8890033 0.23980218 -3.4527435 1.9803888 1.1582203 4.0385475 2.6875381 -1.228609 -2.7204537 -0.4169515 2.4096298 -2.60414 -0.024501268 -4.213221 -1.4126148 -1.9256965 -3.2047017 2.5252826 -4.0789847 -0.91356516 -1.3002281 0.52627325 0.5865824 3.1530252 1.2515417 -0.8480286 0.36828816 4.937217 6.986878 -1.9150252 2.0931292 3.7841115 0.6799922 0.058491543 -4.1883435 -5.15274 -2.816717 4.682624 2.7565176 -2.324771 2.9976008 -0.57890534 3.499055 0.109473474 1.0324525 0.83847487 4.1888146 -0.890632 1.5591574 -2.686842 1.0588518 -0.15050662 0.837945 2.8690872	(2-naphthyl)methanol is a naphthylmethanol that is methanol in which one of the methyl hydrogens has been replaced by a (2-naphthyl) group. It has a role as a xenobiotic metabolite and a mouse metabolite.
54685637	0.52669424 2.5402143 0.31172886 -1.291379 -3.1204412 -5.1505446 -0.2069652 1.2753029 -1.2537906 2.1692038 1.2652855 -1.5900606 0.6838895 -1.7043321 -0.33498764 -2.03211 0.065493286 -0.39524984 -2.9266424 2.1855226 -2.0665047 -3.9401636 -1.5483931 -4.391937 -1.7471285 0.47940344 1.7705586 2.5646615 -1.5880269 -3.7132983 -2.9236321 -2.0359807 1.4975181 2.8555655 1.5907124 2.5120668 -0.38575456 2.3107507 1.1701849 5.3427124 -3.002335 1.1575822 1.1191552 -0.08614999 -1.7444568 1.9213954 0.39626017 -0.16666095 -2.2620773 0.18411487 4.0996346 0.14536619 1.3006293 3.1607552 2.4321208 1.2281586 0.6967565 -0.6448943 -0.46713755 -0.6858529 1.1037078 -1.8762605 -0.10208248 1.3368181 -2.7152076 2.2518156 2.253367 0.40010318 1.0961666 -0.29191363 3.4486928 3.3210444 -3.799025 -2.01838 -2.9103763 -2.446763 -2.967535 -0.6677651 -0.002833791 1.1869578 -1.7311167 -3.765035 -1.385056 0.61845267 1.7979324 -2.2451563 -2.4243042 2.560162 -0.6946141 1.4190092 -0.14874387 0.23214965 -0.2509922 2.4894166 -1.2788228 0.9034325 1.4193037 -2.5155454 -2.7176902 -0.82902086 2.5335827 -2.0415826 -2.7190578 -2.904463 -1.3819427 -0.9533614 -2.1587727 -0.29767582 -0.24165612 1.5451872 0.6175362 -0.85700005 -1.857124 -0.9360364 1.5176326 -0.58385175 1.813868 1.2656381 0.92930233 1.9336565 1.4758927 -1.8243744 -1.0843375 -1.5057672 -0.4484784 -0.72277266 3.1833348 3.3926446 -1.1441084 0.2515583 1.3111815 0.79803 -3.928936 1.6725085 2.8632736 2.0487466 0.034060508 -0.81028414 5.956983 0.2139995 -0.0776342 0.0065607354 -1.2818055 2.845476 4.07572 -4.661863 -1.3579878 1.9413245 0.9639437 1.51988 -0.24760567 -0.5006199 -2.4025328 -0.5656065 1.9287088 0.7739129 4.774949 1.0898143 1.8152015 0.12814419 -4.718625 1.3037145 0.20533119 -1.5827568 -0.34701097 -4.594123 5.2471285 2.6114147 -2.7327847 0.7373365 -0.2299109 1.2859883 1.8284246 0.42390522 0.54009837 -0.6953514 3.4970717 3.3195982 0.5115668 -2.5362082 3.402906 -2.0405996 -4.2225723 0.5668695 0.32615614 -0.463343 -3.6329687 0.6809942 1.0406864 0.8051592 3.6332245 3.024399 1.655601 -0.22413528 -2.8717232 1.1036539 3.2909884 0.2198136 0.13861702 -1.5704677 -3.918333 0.04788106 0.38791493 3.4038587 -1.3793262 -1.1669947 3.2821352 0.01611036 2.7167988 2.481966 0.024096847 1.0037646 0.36767593 -0.70150596 4.865357 -1.3025856 -3.3339832 -2.3919444 3.1607094 1.1657721 0.36919615 1.4320698 -3.2657282 2.6966333 -4.0685673 0.056068033 0.08655292 2.4182248 -1.5115469 0.28529143 0.11428648 2.4975507 -2.2148657 -0.32946 0.8093339 -0.3182596 1.1981452 -1.3142844 -2.396219 -0.7396103 1.9072647 0.65457356 -1.8584911 -0.049660802 1.153801 -3.20637 -0.1916956 1.291336 -1.8976263 -0.8963119 3.7807531 0.99198496 -1.5845387 1.6615136 -1.1011837 -0.05040584 1.8493701 -1.4360158 1.1178749 -1.695415 0.7251915 -3.4527693 0.25631243 -1.5626279 -1.7431636 0.549778 1.5605313 0.3279212 1.5910741 -1.7751055 -1.1372124 2.115003 3.5370677 4.2452903 1.6783438 -0.18998235 0.10141307 -0.7828634 -2.5397618 -0.05007164 -2.2054262 0.57075477 0.9934327 -1.8308623 0.5185488 -1.6408663 1.1083322 -0.2686025 0.31485698 0.36086982 6.1117144 -0.8931206 1.56018 -1.8202431 -0.7381981 -2.574807 -0.14189267 0.08041236 4.9889946 1.6101078	Dihydroxyfumarate(2-) is a C4-dicarboxylate resuting from deprotonation of both carboxy groups of dihydroxyfumaric acid. It derives from a fumarate(2-). It is a conjugate base of a dihydroxyfumaric acid.
5283162	4.7997947 6.3932495 1.5726159 -6.15516 -2.180635 -5.4206862 -5.1646905 3.195474 -8.863934 7.109152 11.148714 -6.3654885 6.0372014 0.40864408 1.3514454 -5.1275134 5.5390744 5.189252 -11.176884 2.7944992 -1.3113254 -3.8038673 -0.12562494 -10.179733 -5.063594 4.508201 4.2219076 11.708391 -5.7047048 -7.0063004 -1.3968787 -4.5086784 -2.4556825 5.316477 11.7328615 7.547954 -0.19615163 8.516455 0.9076319 6.3591824 1.1701214 -6.454082 -0.7766499 -1.533612 -7.721273 3.9514737 -0.63960063 0.9835777 -3.1412823 2.311329 7.426368 5.2070694 5.1807923 6.1797967 1.3597218 -4.730171 -2.1469884 0.3567695 1.8367212 -4.1947184 0.5984054 -7.667157 -1.0739871 10.774738 2.0356886 1.7307887 2.0731726 0.12872761 5.5276294 -7.9521456 5.227926 -0.76013356 -5.5622754 1.3665607 -1.8232998 1.3286572 -4.742883 7.2020845 3.9083257 3.638681 -4.4359307 -0.42036474 1.4945915 10.099337 2.110456 -1.392216 -3.549975 -0.19424362 9.545066 -6.572743 2.4622808 4.255785 7.5240593 -0.5476464 -1.9560401 -0.6242744 -0.3954638 -0.66517556 0.33890212 3.2515426 3.9032881 0.7321481 -5.5957265 -1.9605411 -6.7150393 5.592443 -1.1377354 -0.08195551 4.18608 6.313547 -3.8910604 1.315404 -11.121557 -5.0788813 -1.314577 0.95084006 -5.694236 7.6962905 5.2941623 9.482019 11.591404 -0.2130438 3.4482977 -0.027566984 7.302769 -16.077126 8.366984 11.1948805 -3.7470531 8.297179 9.202828 -6.517984 -5.17029 3.2739923 7.108284 -4.0780463 2.7425714 0.21719176 12.637115 4.398579 -2.4283493 0.99666274 2.2448387 4.9398403 8.215563 -15.535152 -4.963866 8.522767 -6.419908 -1.1759205 -1.636425 -1.8352532 -8.932577 2.332169 -0.5839904 0.38093743 0.6606025 7.9928765 13.591491 -2.8606992 -11.791375 6.200349 -0.58816695 -5.158103 8.174447 -0.20871656 3.536017 10.786133 -4.4083257 4.763786 0.31458622 8.426907 -0.29585654 3.986019 -1.7142676 2.4387972 11.8041525 3.5213556 -6.6946936 -5.5935755 2.857756 0.7283001 -6.43656 0.059537113 6.525737 3.094436 -5.5864177 -0.97207785 2.1616595 6.169555 3.1449895 10.855004 1.6186461 -2.5678732 2.7820334 5.5695877 7.4645348 3.498607 5.9695244 2.2976081 -1.5948124 1.4773734 2.0479565 0.7592523 1.2216632 -5.450337 1.9320306 -3.9913874 3.6570752 -1.7381191 -2.9731631 3.201372 7.321335 -8.694655 5.711643 -4.414896 -1.2048788 -7.009571 6.6228375 -3.18185 -3.0070667 10.552741 -6.9450116 4.425966 -14.456045 5.3692355 -6.368854 0.13813622 -4.345639 4.9878883 4.0930114 2.2134655 -1.4765986 -4.871235 1.6335311 -0.74290985 7.5675907 -3.8993583 -6.7568917 -6.143248 -3.142616 -1.4290317 1.1410091 -2.4124007 -0.19114944 3.8631158 -1.6643807 0.35929954 -4.6419177 9.4645 8.033266 1.2708085 -1.4519577 1.4917185 2.4678419 -5.1048007 9.694204 -2.8636918 -7.413477 -6.309332 3.9022765 -6.542245 -3.9473243 -3.8747334 1.196029 2.8839102 7.363572 -3.6965215 7.391011 -3.038589 -5.025527 -2.2752726 1.873347 3.5012348 -2.1783695 10.580234 -1.7498258 1.669426 5.466201 -4.6880493 -8.349603 6.551921 -3.1303322 0.70655805 5.874633 6.211131 1.8799269 -3.001495 6.723859 7.068875 6.157536 1.6416807 3.3426404 -0.5041082 2.766366 -1.8782799 2.8605137 1.5610756 2.9976199 3.4860559	12-oxo-ETE is an oxoicosatetraenoic acid having a 12-oxo group; and (5Z)-, (8Z), (10E)- and (14Z)-double bonds. It has a role as a mouse metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of a 12-oxo-ETE(1-).
86583492	-1.2937386 11.907395 3.412724 -0.92261404 3.1949434 -23.542618 3.0055742 4.115083 11.932931 6.8060155 2.8895848 -6.685996 -8.787956 5.38986 3.4335313 -2.298642 6.363014 -7.5546637 -26.227814 14.530945 -9.620381 -18.25154 -15.406929 -7.656264 -10.431703 1.7987885 3.0076299 9.891491 -0.8423358 -8.223569 2.5402813 -1.5782307 3.1490216 11.419626 18.994211 2.5255806 -3.808259 13.350184 1.5833915 -0.90597725 -10.827826 5.983663 -3.7363732 -2.388891 -9.533084 0.34384802 0.73237973 6.8915825 -1.017375 19.5893 11.989586 -4.155683 11.350559 4.644178 17.588585 -3.872154 -1.790233 8.435651 -6.8481436 -7.720155 5.1196866 -8.278855 7.41341 10.29389 -7.3329487 2.5074377 5.921671 2.4689603 2.4490552 -4.698013 2.133439 7.039812 -18.331284 6.1670446 -0.9962102 -3.6884408 -21.226763 12.36511 0.82094854 4.258246 -12.476409 -8.974731 -6.5199294 3.7042992 4.6359963 -3.689001 12.3229475 4.6655064 13.56874 -4.5212307 -2.9823916 1.6327636 2.0740545 5.3403983 -6.1132064 -3.1127121 13.930451 -0.8662794 4.0191503 -1.4422141 13.658185 3.940228 -15.582108 -2.8332362 4.985788 1.1361518 -1.063748 -0.4559657 4.398056 11.794127 -12.932726 3.0982869 -1.6334902 -0.071526 16.528652 -9.286858 -4.047548 5.026639 11.176205 9.636679 11.50132 4.222294 -18.52979 -1.6738569 8.495026 -21.339687 22.156092 12.26084 -11.057604 13.701231 4.9692707 5.851405 -16.951694 21.237183 24.625856 2.2416162 8.336618 -2.029341 23.67461 16.494747 -6.554156 -1.2033808 1.5223219 8.21869 26.749016 -14.469538 -8.011349 24.853859 -18.372347 3.281885 12.152975 5.0282044 -15.243868 3.9218924 -1.4320625 7.2798595 22.662605 15.974298 24.511486 -6.737584 -20.631533 0.782261 -17.466387 -2.4345396 7.996909 -5.963202 31.156534 10.027689 -15.391836 0.97506386 11.442757 15.277686 10.960971 -3.1752896 -3.6791096 -3.2717464 22.481405 15.784763 -2.9769602 -4.4034724 -8.895468 1.8371842 -10.3955345 -0.16492906 5.816198 -0.8637255 3.6959624 -7.7007895 4.1681476 -0.6448369 10.570543 9.571053 4.7666864 2.9227252 -1.748833 8.561001 3.3349361 1.4866788 -0.61552876 1.8521451 -5.8978333 -5.165823 9.020511 16.168083 7.251377 0.9008505 -1.003484 1.3419261 1.8293583 11.455932 2.1252112 -2.6572115 -6.888417 -2.856825 -5.123876 9.277831 -4.8866687 1.9154763 9.470287 -3.702308 -4.623409 -0.8299296 -3.633544 11.231638 -8.003652 -10.867114 -11.212807 3.9209564 2.3344312 5.7556458 -1.2482324 5.4348 -2.3156233 0.38324642 -2.2135687 2.3224144 13.860724 -2.398426 -14.436612 -6.3462043 -0.17075634 1.1562648 0.52156645 -5.016901 11.432574 -0.14747106 0.34865403 -7.251324 -1.8512782 -1.1527302 6.044878 3.5097823 -2.9790766 5.035638 4.8627334 8.694253 0.15521485 -18.968254 -5.5600224 3.0396354 -5.3320274 -7.5498943 1.7241931 -3.671489 7.0228844 -5.0838475 8.266046 5.19022 10.962265 -4.985937 -0.43450773 3.5360405 5.7008686 -4.3621163 17.918858 15.960401 -4.4812193 -13.045577 6.650464 8.02977 2.2507546 -4.9372025 -0.45696574 -0.8496135 11.319182 -12.6642475 -2.3088968 -4.3058324 11.296298 0.34347397 8.576156 -9.963746 17.895308 -4.5661945 5.0902333 -18.068918 -5.863322 -0.029451787 9.405187 7.3350396	Dihydrogen 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate is an amino sugar phosphate that is 4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of a 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(2-).
10152	-1.6178838 3.4525192 -3.6997685 -3.268722 -1.3061901 -5.2168765 -3.4995959 1.2520117 1.6899515 -0.38144326 8.434838 -8.9888115 1.1523682 13.4074545 5.959004 -0.111123726 6.322155 1.4562459 -12.052114 4.311699 -1.1218433 -6.790763 2.5616786 -4.100858 1.7505056 -1.4509773 -0.48711586 9.335098 -2.4516053 -3.4692423 0.02300638 0.22569823 3.6187873 5.5198793 0.81638294 5.054062 -0.8146562 2.3459902 1.3431357 -3.1349576 0.5118892 1.4753106 -1.1315851 -9.539678 2.6344962 -2.7709184 8.028255 -4.745144 3.4937353 6.383381 5.7738695 -0.93555236 2.5053868 5.1832857 -1.8771194 2.9942176 -6.182859 -4.6763344 -2.4921532 -2.0466635 -3.979502 -1.3024307 -3.1813707 1.321562 -2.4456942 -2.3796659 2.1099384 4.8878975 -2.7175925 6.7275133 4.8238287 -1.4905703 -0.7553315 -0.7921236 -2.5000212 -5.4234004 -7.6063256 10.326128 10.121497 10.168255 0.061190113 -4.739989 -0.2280378 0.87056893 0.28253293 -0.7631234 -1.4651067 -4.575063 9.492171 -4.382555 -2.3882642 -3.9837742 -0.9057513 0.5769713 1.9695585 3.718755 2.913119 1.7227176 -3.8736644 0.87108195 -0.25282258 -9.398562 -8.783172 -1.585882 5.989953 0.4210841 -0.9773992 -4.8937073 1.238493 -1.1615759 -4.463661 -3.1596963 -2.5120473 -0.9177476 6.812912 -2.586162 1.4980159 -2.6592722 2.2508132 6.1051497 5.611082 0.08443054 -5.782029 -2.798 7.980833 -6.3919716 6.566116 2.9862468 -4.52554 2.856939 3.1426258 0.98189956 -8.87938 -1.5573331 10.873494 6.2217875 -0.2318169 -1.5781024 4.686417 10.170333 -5.108021 -2.4529452 -5.306832 3.2436857 8.756202 -6.2323017 -3.8018122 0.26711732 -6.5535364 1.6502786 8.477004 -2.799901 -16.735006 3.8162904 -2.438734 2.4750998 6.9313426 1.4844154 -2.8213212 -7.485078 -2.5550072 1.7521223 -2.9112077 -1.9137809 7.9824295 -5.301041 10.070816 5.5490828 -2.1372309 -5.2066827 -0.8430356 1.0532647 5.612432 -3.234301 0.41489142 -2.1002452 4.1412315 1.4734381 -2.0701647 4.95418 3.7390158 -1.4290452 -7.5114985 -4.545072 2.401651 -3.5129564 -7.0466743 5.929322 -0.36724356 1.1603976 1.8870082 1.0976063 1.7970121 -0.43127954 -7.594539 -1.7155657 3.2342288 -4.3905454 -0.9778283 -1.1498848 1.7190758 -8.063879 2.4644058 2.9789212 -0.84694153 0.94434714 -1.9330093 -3.3011436 4.9418893 1.244616 -0.8028555 8.787863 0.10387914 0.8564298 3.2091465 -0.43371308 -0.2594772 5.8523088 0.16648252 -2.8612905 2.34285 -7.4864945 -4.042082 -0.035352886 -6.0178404 -2.8395736 7.1005106 -4.1002483 2.0046763 -7.088148 5.690874 9.840716 2.619334 -3.7761767 -3.8408232 -0.06523564 -2.6790526 -0.13768151 1.9152521 -3.9194186 -0.39511386 -6.8846493 -5.9094033 -0.42294347 1.033412 -3.4921904 3.6716714 -0.54065853 -1.2599066 -0.036823653 1.1084398 6.2071724 4.166006 0.18211445 -2.4861195 -1.1621618 2.1793394 -5.128594 2.2410562 -5.2656736 0.37414122 -7.334478 -6.400506 3.8882313 -5.8707814 1.5504106 1.8938653 1.1021173 -0.22453532 3.8661237 3.4790711 -2.3789883 0.46658742 10.4752245 8.656523 -2.1790555 5.204899 4.507092 3.1619947 -2.4387765 -11.167432 -7.3380504 -6.5116024 6.6375575 7.6168265 -6.4582148 2.9469266 0.16657645 7.8997836 1.5520276 -0.91305816 0.98267305 7.62566 -2.3812904 1.9255036 -5.7975316 3.6251876 -1.2660012 1.9108626 6.3575697	Erythroglaucin is a trihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1, 4 and 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Chaetomium globosum and other fungal species. It has a role as a fungal metabolite and a Chaetomium metabolite. It is an aromatic ether and a trihydroxyanthraquinone.
19522	-4.482553 2.6321084 -5.7176876 -3.1049974 0.11075501 -13.49776 -8.798824 3.836114 -4.3945436 7.338464 12.7245 -11.58418 -0.7615083 7.947927 10.280039 -5.1203127 2.7619298 -2.114592 -18.64694 6.1193824 -10.183321 -5.5207825 1.8887037 -6.152147 1.9813011 -3.9555864 0.10810512 8.039349 -7.973605 -8.400361 -5.8939095 -2.4425905 2.1933346 7.1427526 -2.1602888 7.9319105 -0.68830013 4.416127 1.5591623 0.7696558 -3.77586 1.413875 -0.5368295 -1.968904 -2.721055 -0.6628078 13.678339 -7.75407 -6.1938534 8.703334 9.990399 2.5508008 7.44544 7.443783 -0.36631078 3.438854 -10.367569 -1.6422826 -8.089517 -2.9173467 5.828225 -0.8143002 -0.252205 -2.667493 -6.5786037 3.9205127 3.7061229 4.468547 -1.5292697 4.3255563 5.9752316 -2.234192 -6.013178 0.76250523 -6.617451 -5.6324463 -9.644613 8.393739 14.280878 14.036916 2.814326 -8.990766 -4.801862 4.49812 -2.2898302 -2.8504488 -3.827745 1.1977673 10.595152 0.07628968 -0.48960915 -7.482126 -7.5485673 3.5242815 1.1575946 4.5632677 9.968475 -4.4065266 -7.8663077 3.4305718 -6.622284 -3.546305 -10.761705 -0.075670615 5.1528974 -2.2729514 -2.2105153 -7.767423 4.5366273 1.7016996 -15.788015 0.2666878 -3.1551723 -4.372992 8.368788 -1.5024687 4.44622 0.6392242 -1.9265944 13.648121 7.465987 -4.976746 -6.992305 -8.882813 12.098442 -4.9027414 9.387362 6.455606 -0.10157837 5.1730084 5.385298 -0.86619043 -7.6902223 4.1694508 5.5512204 0.45024055 0.76214564 -12.583251 3.8087444 9.078487 -7.920889 -3.8817425 -0.7774052 3.1028872 17.825787 -4.667375 -6.4827666 4.78428 -6.862401 -2.309701 13.300482 -10.104894 -11.350789 -1.8458 -1.3572093 0.13432997 6.7468867 -1.728795 0.5261617 -5.090562 -2.141641 -0.67604226 -8.814085 1.0199069 10.264836 -6.634775 12.7515955 4.2889457 -7.393931 -7.3737164 4.283174 1.0752738 9.563009 -1.7977968 4.475602 -0.7881143 11.923004 5.838885 -7.458403 -2.0119505 7.630571 5.001273 -7.718563 -2.141005 3.4647405 3.2876568 -9.180388 6.6908836 0.18399242 0.25072682 11.917264 2.6533825 4.1511416 0.9861239 -10.437731 -5.0908175 7.543173 -0.074651964 -2.4674745 -4.984051 -1.613872 -19.080053 7.1262197 8.505988 0.8701101 3.562877 1.5881429 -1.5715979 10.925254 8.206635 -7.9087086 11.989503 -0.01997444 4.830015 8.161423 1.4472024 -1.3080089 3.3958478 -4.3078594 -3.63772 -0.2842763 -11.531185 -9.346354 -2.0007825 -6.580116 -2.477246 11.781929 -2.5420835 5.392249 -4.3053355 3.4798071 15.724318 0.41231638 0.6441149 -3.5654204 1.6115892 -3.2089121 -0.38551143 -0.3307721 -3.7346451 3.8599286 -9.360103 -5.344608 0.63825697 -1.8571857 -0.67737937 10.802621 -2.5912092 -4.5506854 4.649674 0.29668403 10.340747 8.636458 -0.22957078 -11.16578 -0.6067437 3.5181887 -5.835077 4.4806695 -6.9586506 2.6310086 -8.0554905 -2.3869245 6.352938 -9.255251 -2.1300962 -3.293295 7.193046 1.7967312 8.671025 4.4889045 -4.4625845 3.2473884 20.481897 15.310658 -6.4129205 7.223512 7.3542295 5.750347 -1.6237111 -12.792658 -10.999592 -7.5508084 9.532058 15.221879 -9.55239 10.66979 -1.8979053 9.363439 1.095776 9.629797 -2.964344 11.656429 -4.44281 1.6236849 -6.4455667 -0.30118906 4.1446724 8.9097395 4.041249	Azophloxine is an organic sodium salt that is the disodium salt of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It has a role as a histological dye. It contains a 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.
7655	-0.46456328 3.4575543 -0.10618424 -3.5617783 -0.7789631 -4.1443048 -3.6056042 1.4643842 -2.7908807 1.6280696 2.5716233 -3.2192774 0.84712666 2.6424406 1.0621386 -1.8375599 0.58067274 0.33828044 -4.613533 1.8937302 -3.5189698 -0.8282768 -0.6408111 -4.2737823 -1.6052002 -1.4070494 -0.124126196 5.462796 -1.7859391 -2.9356546 -0.44132596 -1.9107251 -1.0231577 1.5986617 2.078453 2.2930176 1.1179042 2.1091328 -1.0139257 1.2417308 -1.7044659 1.2270375 1.6542219 -2.8719113 -3.437229 -2.7514958 3.2770581 -0.7881299 -0.28544882 2.7262156 5.0828743 0.43180984 0.7334974 1.1103228 -0.7361802 -1.187944 0.08713589 -2.573347 -2.170831 -0.18932895 -1.4445432 -2.1085665 0.20056784 4.005786 -0.54261804 2.778326 0.12855472 -0.0067901686 0.6319805 1.3671558 -1.1558943 3.0770833 -3.579855 0.57375467 -1.8481804 -0.9164113 -3.2705977 4.110427 0.9925686 4.73288 -0.72654456 -0.28622785 0.5102368 0.9976383 -0.70333517 -2.0219345 1.1707572 -0.6463311 6.0418983 -1.0813336 -1.1075569 -2.2370155 -0.247685 1.0858941 -0.27441937 1.0478088 0.1171086 0.44067597 -3.0942144 0.3146544 -0.3644539 -1.1785223 -1.4875053 -1.6375111 -0.2350865 0.31263602 -0.10074398 -3.3427327 -0.12197792 2.015619 -0.9785931 -3.486006 -4.7041264 -0.79273534 2.334559 -1.7315748 2.564512 1.6573783 0.24460095 3.024395 0.76362145 0.44313172 -2.8458004 -0.33795488 3.162566 -5.6691785 4.1087413 4.1498413 1.4774026 0.2611111 5.2592387 -0.47242263 -4.741041 2.2254555 2.689709 2.0191634 -1.9953725 -0.9786422 3.042821 1.9158003 -2.725818 0.7491533 -1.6959167 1.724073 6.032856 -6.530609 -1.0113387 1.5687383 -3.5451202 1.4046292 3.9174492 -3.120735 -6.218234 1.9180753 -0.7817306 -0.021683387 1.4143656 1.5530188 2.8243027 -4.321122 -2.5939658 0.13723253 -1.5444944 -3.282616 1.5305909 -1.0958116 6.554811 3.005469 -2.7980282 -0.42250985 0.4953416 2.0998447 2.2022233 1.3863976 0.62059814 -3.8823092 4.2539096 1.9930725 -6.0689597 -4.1937532 4.812593 0.3655242 -3.6916687 0.20059642 2.4488246 1.4814434 -3.9338028 2.933724 -0.9012015 1.8113246 4.1881647 1.7513463 0.055773605 -2.7975543 -1.3126093 -2.5990968 2.4939642 1.8272403 0.6098126 0.74371177 -1.9087813 -3.6829958 0.903285 3.5280316 -0.68150306 -0.49879956 1.5448081 -0.27796033 3.1313043 2.4298928 -0.67717314 0.74468946 0.4164207 -0.8837355 1.1678207 1.6557169 -2.6941998 1.0030346 1.6163124 -0.30555013 0.6732065 -2.872002 -3.9488213 -0.5632862 -6.3930354 1.023115 1.7929608 0.7700166 -1.3572106 0.10013143 2.0900443 5.182759 -0.42458734 -2.3042903 0.2784931 0.49548596 0.5166881 -0.37297416 -0.2680731 -0.7936995 -0.3717806 -0.16954306 -0.028315581 -0.5360555 0.38194942 -1.7133322 0.66223556 -0.41034225 -3.2496886 0.62495375 1.6352223 2.9345803 1.6277316 -1.1785115 -1.9099305 -0.1971145 1.801065 -2.3379865 0.3338031 -1.607766 -0.3428445 -1.1541828 -3.1907308 0.37103873 -0.7748735 -0.007924259 -1.3208354 0.5042912 0.51330817 1.1985979 0.2865279 -2.2160366 1.3046614 3.7446 5.902267 -1.2501415 1.3042413 1.6161901 0.113802195 -0.7637898 -4.237054 -3.212219 -3.3576338 3.5308647 3.4448252 -0.11743032 2.591838 -1.2637342 2.887878 0.15554234 3.0811203 1.7274976 4.038084 -2.7152538 0.79470944 -4.108646 -0.41211826 -0.32607806 0.28029266 3.1020322	Phenethyl isobutyrate is a carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid. It has a role as a metabolite. It derives from a 2-phenylethanol and an isobutyric acid.
11558520	-2.3941035 2.707833 -0.22904426 -2.9081678 0.45703736 -7.6044803 -6.6152964 -0.73978114 -2.4511275 1.6862531 12.353365 -9.695991 2.4811625 14.257957 8.108334 0.1644854 4.2811966 0.16760793 -12.246189 7.834339 -2.5832746 -4.533639 1.7444794 -6.6843066 -1.7333323 -1.2210693 0.10518482 10.362375 -2.7847106 -2.335441 2.1900485 -1.7148674 3.8727055 4.652219 2.415478 4.323043 1.7192482 2.243574 1.8103384 -2.7600055 -0.87203753 3.1930196 -1.9967427 -7.4518447 4.4643965 -4.9061584 7.5868816 -6.443649 3.6511261 4.499882 6.1482697 -1.9380761 2.001178 3.1965494 -1.1855755 2.0130644 -6.044629 -2.1264002 -2.9733524 -2.6925545 -4.313545 -1.1443648 -3.555933 4.332303 1.1744142 -3.5183861 0.6742943 -0.8598042 0.24503182 2.2186458 3.488815 -0.53483844 -2.0393336 1.8068806 -3.0160055 -3.8746836 -9.1300125 11.716192 7.701107 8.621711 0.74631745 -4.0886135 -1.1100292 -0.6804791 1.0934606 -1.2997094 -4.5717826 -4.901516 11.288338 -3.2255533 -2.6689138 -5.4951878 2.787709 -0.33643067 3.148226 0.8949487 2.8552701 0.4976279 -3.8916688 0.08454664 1.7262139 -7.440019 -5.987696 -2.1681054 1.5871999 4.29943 0.34536433 -8.188704 3.3588393 0.75806665 -3.2237737 -3.183358 -5.695094 -2.5078223 6.129352 -2.5699048 1.7902573 0.8387325 1.4471198 4.677521 5.3438854 -0.78338003 -2.0611932 -0.91323996 8.886749 -9.444298 5.9452767 4.734547 -5.623123 1.890518 2.605608 0.27714047 -9.064839 -0.12483123 8.5004 5.4527526 -1.3403302 -3.4786522 3.500788 7.1636987 -4.2400656 0.5692507 -2.9373991 2.16613 9.565638 -9.338668 -2.740774 0.23329686 -4.884508 1.9091414 7.2131515 -2.8988988 -13.259428 3.8346756 -2.6039808 3.9330413 4.1963654 0.1642067 3.1735094 -7.765408 -5.0469117 0.8562648 -0.60501957 -2.5474849 10.99462 -2.6604838 8.969734 7.818807 -3.0837033 -3.2255113 2.4170861 3.6536622 4.695028 -1.1845635 2.258909 -1.6966835 4.7258735 1.1690191 -4.792731 1.6809101 4.807088 -0.7868304 -7.7500277 -4.666236 3.9785953 -3.4920163 -7.6107693 2.158662 -1.4250851 1.3604693 3.4910316 -1.165831 2.391511 -0.65488124 -3.254213 0.28516662 4.4714956 -3.8821993 0.8255522 -1.0216175 3.6643128 -5.0904183 2.8671477 1.7472091 -0.29144493 -0.99961984 -2.0606046 -2.518331 5.0789146 1.7328565 -2.8293858 5.7761726 1.8414651 -1.6775115 4.5339956 0.6324285 -0.42686462 4.0712166 0.049337745 -2.7334244 3.766342 -6.6994143 -6.8324127 -0.64955175 -6.115688 -1.0081334 6.6444345 -1.9227675 1.0228653 -3.9649572 4.4941516 10.666052 1.5319452 -4.212178 -2.7101579 -0.47404444 -3.5957227 -0.14437583 -1.2484121 -2.526757 -0.42189404 -3.5327258 -1.1509962 -1.4532281 1.7520536 0.37693268 1.8347454 -0.57063663 -2.0607345 1.8041126 -1.6870751 5.916943 4.8942857 -0.25988263 -3.411964 -2.2855608 1.8874222 -4.717403 0.3565423 -5.2680345 -1.2015975 -6.3712916 -6.731118 2.7936447 -6.6819844 0.7783928 -0.41748613 1.1075938 0.57312965 4.1187572 2.2267222 -4.9964123 0.8006291 8.8098345 7.3671126 -2.3925757 5.296069 6.4739394 4.1765046 -1.4207939 -10.1291 -5.330948 -8.076739 7.7349486 6.776558 -3.9474173 6.0763807 0.14553821 5.1576796 1.5920106 0.49978587 1.5855521 6.7839627 -2.1625183 2.3325214 -3.6737134 0.25563604 -0.9105946 2.360197 5.9254837	Phoyunbene B is a stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 4' and methoxy groups at positions 2', 3' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of methoxybenzenes, a polyphenol and a stilbenoid.
14345	-3.8026412 0.72416365 -0.38686132 -1.0575311 -1.8471528 -4.93344 -4.030682 -2.1633697 -0.03707902 0.98863995 6.7570815 -5.9643655 0.20032857 8.782694 4.609696 -0.17669158 2.912595 -0.5300454 -7.947383 5.099411 0.09245837 -2.0626862 1.4738338 -3.4524875 -1.6810471 -0.9297309 -1.4053346 7.105694 -0.7082658 -1.7676595 2.5210454 -1.7332407 2.8007865 3.8488295 0.65813553 3.4603348 -0.29505298 1.8347533 1.5712193 -1.339525 0.31909245 4.225651 -2.485917 -5.503832 3.2329996 -5.4490333 3.8463326 -4.69787 2.3024395 3.506715 4.405875 -3.5078998 2.6055522 3.1828876 1.5686493 1.2853296 -2.2868671 -2.2326577 -3.1281333 -2.0901008 -2.061967 -1.4583346 -2.714251 4.409921 -0.44941384 -3.1097953 1.7075124 -0.3529793 1.2025404 2.8176422 1.5889732 0.102412105 -1.8594755 1.7117295 -1.5566031 -1.5315368 -6.326166 6.134078 4.551674 5.3386 -1.6206088 -3.3666947 -1.2727344 0.38796225 2.202772 -1.4891943 -2.8998168 -3.559184 7.2607384 -0.9132553 -3.128919 -1.7086583 2.0364075 0.97864866 2.7057858 1.9091604 2.9709463 0.1952167 0.20368724 -1.600151 0.41124225 -5.319498 -3.675668 -2.505148 0.0665801 2.7710829 0.0047964677 -6.8823853 1.6764836 2.398683 -1.5666125 -1.6053109 -4.8067636 -0.7232502 4.3394647 -1.2391431 1.6829122 1.3383029 0.63994557 1.7516606 2.934499 -0.083619945 -0.09728599 0.33891305 4.2388234 -6.340892 5.3469462 2.5717099 -3.870649 2.3688347 2.2675772 1.2975229 -6.9473486 2.58929 5.626139 2.9450617 -0.55948585 0.4506721 3.7139497 5.323274 -4.0039024 -1.3401022 -3.5602727 1.032886 5.314851 -6.7252975 -1.2720605 0.066726595 -2.69642 2.2811918 2.9985642 -0.97327733 -8.58031 2.7211711 -0.28459376 2.8452723 4.0799246 -0.13678038 3.3020911 -4.8156214 -5.5166836 0.093349956 -1.0983857 -1.7441411 6.2839017 -2.9872797 5.04086 5.7385874 -4.030926 -1.0654626 2.9770582 2.0381415 2.6190515 0.18289693 1.85794 -1.7863578 3.3573644 4.594198 -3.2778637 -1.0304004 2.6063166 0.46279675 -3.764392 -1.9903316 2.7761543 -2.1154802 -5.1762247 3.1291535 0.5263913 1.5204827 0.56338465 -1.5561072 2.1638002 -0.8125763 -1.6800902 -0.3725745 2.2441852 -2.8161273 0.8788829 -0.4094523 1.2172942 -1.5736427 1.6503153 2.630207 0.044771727 0.09005871 -0.97937244 0.32334048 2.2696798 2.7122016 -2.3342342 2.602163 0.253321 -1.703932 2.9580786 0.95521414 -0.56811553 3.7611744 0.95303917 -0.10486485 3.527966 -3.0431483 -3.982896 0.71016896 -4.0070467 -0.78653014 4.637937 -0.3226223 -0.004820414 -1.8329784 2.2907348 6.493102 -1.404108 -3.5208309 0.24498542 1.6933727 -1.8383347 -0.3203767 -1.1078254 -1.0023159 0.09569135 -0.5490862 -0.6301717 -0.89021146 -0.3108083 -1.1081954 2.8374896 0.08427465 -1.6583158 0.26964283 -1.0109235 2.4038599 4.5156174 -0.38885584 -2.3621635 -0.6958538 -0.46808404 -2.1732705 1.3837386 -2.657652 -1.8218293 -3.8916287 -2.990357 2.4720924 -3.0321808 0.8735204 -2.4366193 1.436132 -0.32427242 1.7514802 0.9431415 -3.8003535 1.7876215 5.1661716 5.4855504 -2.5874395 2.3525822 3.2193227 2.4988787 -0.23294777 -7.2322135 -2.3203125 -5.5601435 4.048107 4.1551466 -2.5385134 4.086825 0.51255417 3.02644 -1.199564 1.7882826 1.2318151 5.326318 -3.0874507 1.3663863 -3.020114 -1.3124814 -0.823274 1.6523291 5.4896855	3,4,5-trimethoxyacetophenone is a member of the class of acetophenones that is acetophenone substituted by methoxy groups at positions 3, 4 and 5 respectively. It is a member of acetophenones and a member of methoxybenzenes. It derives from an acetophenone.
95695	-1.473434 2.3755987 -0.7093873 -1.2142663 -0.04835942 -3.5139446 -2.8921697 0.89341474 -1.897939 1.2425883 5.1102967 -4.0055594 1.6490172 6.671872 3.1860955 -0.6361388 2.6800056 0.5883943 -6.2996054 3.0178647 -1.805166 -2.1155746 0.38840356 -3.2414756 -0.98239547 -0.8435279 -0.032500803 5.025482 -1.6327764 -1.4136572 0.3230056 -0.7402916 1.9172797 2.2044334 1.4478128 3.3410459 1.3053257 1.2347498 0.35659385 -0.38066217 -0.905954 0.60868144 -0.20678967 -3.0062838 0.6274953 -1.1187062 4.460267 -2.844194 0.7853056 2.0334086 3.5663986 -0.5908165 1.9008387 1.3181959 -0.73578006 0.8588599 -3.4523752 -2.111803 -2.1395383 -0.5374856 -1.6128327 -0.2778825 -1.356016 1.6219225 -0.5801519 -0.17624998 0.45092264 0.30973986 0.22062872 0.43799496 1.6514817 0.534329 -0.4865347 0.9909396 -1.2495481 -1.3035398 -4.1775613 4.5930233 3.6278262 4.238506 0.367853 -2.7042174 0.17351687 -0.46438175 -0.016562507 -1.0917244 -1.4710813 -2.0562205 4.405423 -1.5757385 -1.3661426 -2.290972 0.95316535 0.31908518 1.1807525 0.6123314 1.0544688 0.01204668 -2.2744303 -0.42979357 0.112845324 -3.1831503 -3.3354578 -1.4485793 0.9719427 1.2103935 -0.18458842 -3.3857164 1.8196104 -0.022248581 -2.331871 -2.002718 -2.7473984 -1.3828084 2.5869732 -1.266133 1.1600902 0.56466883 0.58396584 2.5125775 1.9910547 -0.05627032 -1.558645 -0.88605154 3.9048815 -4.6160417 3.2115862 2.2367134 -1.7891616 0.32906708 1.564113 0.27691472 -3.9809425 -0.20502254 3.453273 2.6833649 -0.8037273 -2.2823918 1.8186072 3.3914137 -1.3787067 -0.07001528 -1.0022571 1.7052743 4.6978526 -3.8380253 -1.006799 0.63072324 -2.6071029 0.63626 4.3028502 -1.783028 -6.7699757 1.0132593 -0.79794943 1.3163123 2.30139 -0.13623169 1.176864 -3.4922943 -2.163641 1.3186233 -0.507905 -1.1302109 4.619686 -1.3616184 4.5085235 2.9961793 -1.55017 -2.095696 0.47401392 1.6559646 2.457345 -1.2392246 1.1109023 -0.992275 1.9341576 0.041070864 -2.1159983 0.49318242 2.7575998 -0.85703665 -3.909566 -1.9344411 1.7662609 -1.8327096 -3.5568454 0.7443066 -0.7073858 0.008378964 2.3826094 -0.45268732 1.2839701 -0.327836 -2.367848 -0.013083905 1.5701027 -1.8243136 -0.08710782 -0.23445973 0.8019224 -3.4628925 1.3006711 1.0422558 0.297686 0.96366435 -0.69752586 -0.4904378 3.4341767 1.378332 -1.0979837 3.112182 1.0268955 -0.6562405 1.7775782 -0.61719424 -0.014529593 1.7554402 0.43965384 -1.9381981 1.4525902 -2.6921232 -3.3216915 -0.249358 -2.3642976 0.027164154 2.9953115 -1.1926233 0.35814202 -2.1850297 1.4334214 4.407135 0.98971033 -1.6980575 -1.1230416 -0.4818408 -1.8513232 -0.5841621 -0.269731 -0.98343134 -0.38573658 -2.2708223 -0.75558054 -0.63534796 0.61929244 -0.19899759 0.6906976 0.3523116 -1.2215513 1.7981528 -0.107518554 2.945802 2.7123725 0.007001281 -1.756648 -1.3074965 1.2547066 -2.833861 0.51798946 -2.1635253 -0.69239813 -3.0250235 -2.9722006 0.519048 -3.8821483 0.19979215 0.27989668 1.0371295 0.7192142 2.3870246 1.139151 -1.9392462 0.45287085 4.1917057 3.6673038 -1.6126451 2.6274664 3.178231 1.6868091 -0.44256705 -5.5356436 -2.952222 -4.157194 3.6146076 3.0030057 -1.9976053 2.4873552 -0.403593 2.9252412 0.7516769 0.27823457 0.8460566 3.5177493 -0.77794075 1.0330338 -0.90511477 0.101482034 -0.39729854 1.2169021 2.1230044	5-methoxysalicylaldehyde is a member of the class of benzaldehydes carrying hydroxy and methoxy substituents at positions 2 and 5 respectively. It is a member of benzaldehydes, a monomethoxybenzene and a member of phenols. It derives from a salicylaldehyde.
71665428	6.9514956 14.712398 0.2337592 -7.432927 -4.386613 -9.453648 -9.075711 3.2616026 -12.513475 8.544065 13.6223345 -8.282654 5.553909 7.022125 4.375841 -5.5846095 7.9561996 4.7403007 -18.935734 7.6310315 -4.410527 -7.0217967 -1.9480793 -9.345842 -9.836976 5.0915804 9.034392 14.097108 -6.873311 -8.380344 -0.92549956 -4.187179 -5.821377 6.338059 17.369692 9.66166 1.6561416 4.012139 -0.6294825 4.260127 2.2630296 -4.870504 -0.51604575 1.3973752 -8.600941 5.178745 -0.7763977 1.4911774 -3.7721047 1.7593176 8.517852 7.4533954 4.811297 5.678301 -0.11336921 -3.3830926 -3.8159387 3.2205667 2.7283149 -6.995566 1.622491 -9.065768 -0.17806965 9.357085 1.485883 0.38690206 5.3526525 0.29631287 4.848446 -10.971975 9.207022 0.54422283 -7.642389 -0.037850447 -2.1986835 3.567736 -8.224262 8.725206 4.1867533 5.7463007 -4.6786575 1.8781105 3.338332 11.994518 1.879312 -4.206511 -4.8649964 -2.9888206 11.786668 -5.4674025 4.629773 0.8537627 7.814865 -2.1431437 -1.6928144 4.7268386 -2.9999597 0.47319305 -3.8203838 2.154107 6.168615 -1.4512955 -7.6920834 -4.503391 -3.5373795 6.3197284 -6.1729074 4.752963 3.3432126 5.2019453 -6.681705 -3.4059582 -13.108097 -7.1866765 -1.387369 0.044076562 -10.641848 9.967707 5.782837 11.38822 12.377505 -0.65033215 4.562068 3.9597423 9.747827 -17.446142 11.142549 13.380941 -7.921291 7.431934 10.166529 -3.3087204 -5.200813 1.617079 9.373735 -9.168381 1.1323601 -0.3054158 13.917696 3.2512298 -0.7667217 0.7708323 4.6732593 7.401194 9.304651 -15.981771 -4.0905356 6.9498024 -6.4775953 -3.0316074 -3.3086762 -4.4485574 -12.389915 5.4689755 2.1574862 -3.4464831 -2.5042744 10.695512 13.722146 -2.3172753 -10.583748 10.282561 2.8473568 -5.286703 9.615573 0.9480021 4.7675376 9.6867695 -1.4202663 4.1371894 -4.1107383 13.058344 -1.5814003 2.9143927 -4.475834 5.0562997 14.102005 4.8857775 -4.527955 -5.6092405 3.2836018 1.8042308 -12.236366 -1.6210127 6.5789523 4.205164 -7.20895 -3.6036077 4.088417 7.148706 4.7222953 12.084849 3.0926275 -6.0037475 7.1935735 8.448958 9.811919 1.3759952 7.253933 1.8201809 5.474069 3.5766468 0.23637263 -2.522802 4.168279 -3.7367744 1.5543635 -9.286239 7.990322 -4.243245 1.7435062 4.5984435 8.763299 -7.1229343 5.4256682 -3.600301 2.3433511 -8.012166 5.835149 -4.365387 -2.1328318 8.939019 -3.771247 4.51479 -14.240161 4.5439725 -10.1343355 1.4757408 -3.22359 7.872794 5.081842 2.776919 3.317905 -4.4213214 5.8440046 -5.7782254 4.02951 -6.0065556 -8.685225 -13.464508 -6.0679297 -2.3813848 2.0271642 -7.4771414 2.2945487 7.5473127 -7.3313017 -0.86419255 -5.659399 9.394108 9.156258 4.2283435 0.9444167 4.1923065 2.558419 -8.229827 11.780932 1.283954 -10.36738 -4.9399915 7.0193515 -6.4825344 -5.364687 -4.971387 1.2192299 6.323134 13.992689 -1.7483988 8.834472 -2.7669237 -3.3103116 -2.405941 -1.6048326 0.7903305 1.5031995 12.588917 0.16178957 5.1412 7.0364466 -4.812406 -9.748879 9.479891 -3.6118658 6.4909253 8.71876 6.1511674 -0.9507522 -0.98999155 9.673352 8.058125 5.6255593 2.0891738 4.8818974 -3.505143 -0.36152416 -0.6638966 -1.1631999 3.7430918 3.9630308 1.0949214	Resolvin D3 is a member of the class of resolvins that is (5Z,7E,9E,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 11 and 17 (the 4S,11R,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid.
10476720	3.9624436 8.796618 4.24922 -5.6779456 2.367401 -7.0391927 -3.6468902 6.1108966 -2.1343436 4.062239 8.987569 -5.663409 1.4475883 -2.4515421 -1.4787931 -5.2050037 0.20665073 4.446313 -9.940117 1.1785928 -7.2244306 -4.30937 -1.6674806 -8.672236 -4.494988 3.738026 -0.2356585 7.937974 -6.464561 -7.2782574 -0.27294415 -5.9356995 -3.1810079 5.734854 7.995529 4.1604953 -1.933191 11.673485 -0.37293985 4.4132895 -4.455823 -5.2600255 -1.8601722 -6.537961 -9.81981 0.5311592 1.0994219 3.1414137 -1.5708351 5.0196247 10.416524 1.538024 5.9844623 4.841891 6.341806 -6.094321 1.9722742 -2.726252 -4.2561793 -3.3141356 -0.37510264 -8.633072 3.2756352 10.4571295 2.5590503 1.9472079 2.3565347 -3.3758447 7.3212967 0.52695763 -0.1452501 2.5515149 -7.5880303 4.2878304 -3.0429575 1.0107259 -6.2088275 5.9482837 1.4206036 3.9992878 -5.257243 -3.1820207 -1.0417116 4.177169 1.1611978 -0.73765415 6.1446276 6.566563 11.410065 -4.130928 1.4323877 4.5523562 3.8431313 -0.33960146 -3.22692 0.46773437 6.46851 -1.8239295 6.5789995 3.044906 5.9251237 4.5762796 -4.88172 -2.080958 -8.838555 1.1075474 2.6857347 -3.9464643 1.8234628 9.797652 -5.2353797 -0.6452834 -8.059634 0.34097376 3.975228 2.9967906 -2.6480622 0.9199331 6.0667477 4.673105 11.135468 0.931746 -8.60241 -1.7898933 4.54521 -14.769346 11.16459 11.151534 2.8634171 8.647601 9.834337 -3.0222108 -6.153603 7.115596 8.855268 0.38250524 4.007322 3.336976 14.179042 3.6516595 -4.394171 -0.6925577 -1.8422475 4.874115 11.8106365 -13.396555 -0.7625622 12.282468 -8.140176 2.993534 4.176042 3.5120788 -9.022525 -0.2834424 -2.675979 3.7462795 8.220901 11.637394 14.60837 -2.7498736 -11.804045 1.5152307 -7.4082246 -6.620989 7.0829105 -3.5069573 8.978239 7.038483 -10.050334 7.344721 7.5525613 10.231831 -0.38538843 0.07665174 -2.729644 -2.5296926 14.753139 6.388448 -5.9867215 -11.237551 1.5977635 1.8405864 -5.049373 1.1812998 5.2411056 2.8634872 -0.9444171 2.020568 4.224768 5.7636967 3.0581725 14.483701 -0.37581128 -0.24114314 -2.6949801 -0.52685654 3.0439727 5.3183794 1.2301077 1.7946628 -9.676206 -1.9386709 4.3160086 7.13367 2.1552968 -1.8284733 0.8294318 1.6720792 1.1750524 6.0286984 -4.893274 -2.7528043 2.3525448 -6.5787582 -2.0735738 1.4278481 -4.9163413 -1.0966518 11.385797 -0.6743113 -3.230987 4.990014 -5.9319553 5.646431 -14.772055 -0.13050626 -4.733679 1.2190512 -5.3571377 3.4436584 1.9126911 4.6036887 -4.854522 -6.6003847 3.0810397 1.3900717 13.094238 -1.2643592 -4.653086 0.42614976 2.4852388 0.95104694 3.3301055 -4.3155437 5.171037 -0.6256236 0.85639405 -0.3478815 -2.45352 5.7185364 5.39624 0.08876453 0.14766829 -1.1752303 2.266563 -1.1093942 4.5894046 -9.003391 -3.1191964 -2.7055564 4.2641478 -4.4426646 0.8638126 -5.3747835 8.776269 -0.88604975 -0.7353445 -2.6772594 6.7883725 -4.057439 -3.2621143 -0.5441159 5.19218 -0.21116525 6.7434673 9.912909 -2.4020967 -8.216898 4.74047 -0.19893862 -0.549241 -2.5948348 -5.588624 -1.5352837 9.459806 1.5162202 2.4797363 -5.2863364 5.3574243 1.720327 9.803433 2.2986474 7.5709715 -3.9263859 5.450631 -8.081064 -0.6495937 0.54139835 3.8203442 6.085059	1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine zwitterion is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are both specified as hexanoyl. It derives from a hexanoate. It is a tautomer of a 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine.
51041313	5.952952 5.88757 -1.6050848 -4.2734303 -9.287241 -5.5242715 -4.458323 -1.6608585 2.061914 9.923073 10.093095 -11.351145 -2.4047406 14.081093 1.777699 -0.06816058 13.10907 -4.5583544 -13.436367 4.096501 -8.0873 -14.348652 -9.941824 -1.1325786 -11.559561 2.7468843 0.9119663 19.65861 -1.5425785 -8.337491 3.0125074 -0.34695786 -4.454401 7.557235 14.425839 0.17940378 -3.4168556 5.5806475 -8.343116 1.26067 -6.1605406 1.9408131 13.240462 -5.1410146 -5.6301026 -2.7784803 1.2988228 0.0944145 -2.2965915 5.8610206 8.157367 -6.211858 4.7626586 2.0497098 3.3612697 10.493746 0.97364396 10.522885 -1.6741226 -2.8590062 8.467322 -10.510213 -1.6171769 18.332825 -4.8661423 -3.718501 6.8510528 6.284242 2.9233923 -5.2818604 -6.4396663 3.33884 -12.185028 -2.884753 5.261726 -4.3950753 -2.8097203 12.761785 5.930547 8.077485 -5.7145343 -1.7875452 -1.7264559 11.269928 3.5836384 -8.4178 4.353116 -5.0029583 16.34802 -3.6367195 4.1252685 -2.6484463 -4.9874625 2.2018096 -3.1052623 9.635315 0.28565454 5.0800676 -7.8573446 -2.9138193 3.5205708 -10.889322 -8.754735 0.23011808 6.535201 5.3795233 -10.167035 -7.8283906 -4.7099333 10.862381 -9.726572 2.2579632 0.8614061 -1.341083 8.818638 -5.7876973 -1.2977184 -2.0562017 7.727106 11.442328 3.9986906 5.5185313 -6.0300746 -1.9110433 9.629988 -14.5508 12.368225 5.846556 -4.4175 8.915663 4.029587 1.0152858 -13.534394 2.869447 11.461725 2.3001282 3.648989 4.6015515 14.61093 7.5975447 -9.552475 -1.7241989 0.3896634 7.1009684 2.8704755 -10.885498 -8.80051 5.1754074 -5.534527 -2.0973344 -7.688848 -2.9025335 -12.144192 5.808601 7.5129347 -2.9895842 5.0986156 7.3626657 10.036961 -5.2278633 -5.612183 3.6103835 -6.340463 -7.749571 -13.689476 0.6789436 11.73366 4.07484 -7.6533065 -3.956132 -0.30258954 10.31839 -0.8418269 1.5399565 -5.5560045 -4.585882 2.5016367 11.990464 -5.2182527 -2.5160303 -4.1757536 5.4923525 -9.510088 0.53543603 7.907002 0.8922034 -7.040367 3.5196621 5.861139 4.5285783 8.784526 9.168223 5.908069 -9.279903 6.3574715 1.853709 10.603197 0.6788862 2.9800549 3.8936758 2.8665102 3.8934054 7.5158634 11.437678 4.47316 3.82137 8.3350525 -2.3080065 5.1614866 5.4147005 3.1251326 -3.268013 -8.630455 -8.521421 1.9300009 3.1704783 1.0180284 -3.835351 3.016536 3.5856805 4.884968 -4.972051 -5.6014104 1.2870975 -4.914844 -9.605607 -5.232729 4.5137973 -0.88216484 9.625785 0.6367264 1.7669805 2.9853325 -4.340185 5.4539995 2.9357965 5.387059 -1.4265412 -3.9524238 -13.05986 -5.998853 2.0204375 -4.938626 1.1361694 -5.0497394 -1.0605038 -3.2252598 5.688687 -4.77961 -5.9634147 4.476413 2.5526931 -3.8938575 3.3310251 -0.3352415 8.625226 6.035781 -3.709051 2.2275553 2.7047553 -7.532094 0.06600328 -6.5925574 1.5337315 -4.0149393 -3.3131795 4.0062947 -1.1440353 7.571917 -4.7619567 0.75917155 -3.406388 -5.5298643 11.054034 9.61415 -0.5333857 -1.3500417 3.2228885 -3.0542734 -7.625093 -14.592358 -2.788291 -2.7241657 2.6144776 3.2568886 -7.978148 -14.326769 1.0182853 12.753245 4.8296056 8.242548 -2.2296104 17.84064 1.2369293 -8.115291 -17.28229 0.24740434 -2.8790982 3.2101665 7.444553	Combretanone F is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 23. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a diol, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
5460945	-1.7701676 1.7694013 0.5272549 -1.6206304 0.24158774 -3.9298654 -1.3784502 1.0757313 -1.8320504 0.6067709 2.8903394 -3.7069426 1.5478938 1.262249 0.6662973 -0.43877205 -1.6775317 1.6871172 -4.110626 2.4329226 -4.4621825 -1.8680332 -2.892254 -3.046625 -0.2577101 1.9974382 -0.67580616 1.0310794 -1.5583491 -2.102611 -0.56700265 -2.6615157 1.5143604 1.4463196 1.2968512 1.424547 0.5609174 1.8226933 1.5155737 2.917314 -1.3655388 -3.5807877 -1.4580905 -0.66047096 -2.034444 0.52818424 1.8464001 0.32888317 -2.0150642 2.433966 2.9343717 0.109778464 1.7391056 1.7526178 1.6010735 -1.1308495 0.40424636 -0.7808118 -2.2045019 -0.13347235 -1.4491351 -1.3949583 1.6784159 1.965019 -2.4635656 2.012783 -0.28574842 -0.056024186 0.38680527 0.40131775 0.27280033 3.1626587 -1.694689 -1.6074163 -1.7791234 0.6170777 -2.2626483 -0.62849844 0.7428103 4.4077315 -0.46947113 -0.45798308 0.63453686 2.4615047 0.12332939 -1.6196353 2.5950174 1.796039 0.41904032 1.7241833 -0.9862266 -0.18741733 -0.68483603 0.20345719 -2.0278847 1.7390198 -0.849908 0.28340375 -3.361704 -1.0934426 0.57511204 0.08100365 -2.8525069 -2.3232338 1.1198545 -2.185505 1.2089868 -0.88403505 -0.35727096 1.6227212 0.12100538 -3.653959 -1.8430028 0.49984103 2.17522 -1.161905 2.760074 0.5475345 2.63734 2.141365 1.8763412 -0.4623631 -3.7200716 -0.20485213 1.6177951 -2.4329357 4.0267625 2.9975476 0.9621281 -0.16136885 4.066019 0.028405048 -3.277498 0.9449873 3.195241 0.8214189 0.29600406 -2.253394 4.9330506 1.0184144 -1.5288892 -0.26735193 2.7454176 4.164126 4.4150286 -3.327291 0.76242906 1.5292054 -3.0549424 1.9658471 0.91138357 1.1116865 -6.7050905 -1.0836246 0.19145192 -0.34494215 4.3166366 1.2025595 1.5987421 -1.0129207 -1.1297591 2.1788456 -1.3508806 -3.1754155 1.8515353 -4.6560235 3.4910765 1.2167073 -1.0150518 1.0943327 -2.001828 0.921981 1.3247976 -2.2659163 1.1076401 -1.6640638 4.221421 1.4199595 -2.0530672 -4.3539586 4.0406427 -1.0045097 -1.9262398 -1.152669 4.115379 -1.4565098 -3.861006 1.4770364 1.54455 1.3166162 6.2366114 4.495509 -0.4435068 -2.452034 -3.8670526 1.2666559 0.12832016 -0.11044605 0.89496994 -1.6433483 -1.3031547 -2.5652423 1.844679 0.5779114 -1.1113682 0.5219363 1.4446982 0.09471056 2.3494234 3.2884684 0.18997362 2.869815 0.85274416 0.5864996 3.2118416 0.62798357 -2.754147 1.2403232 1.4485618 -0.9689452 1.1319518 -0.5488271 -1.5449513 -0.09115258 -5.165505 -0.6135211 -0.6458497 -1.7822442 -0.83200544 1.2089869 -1.1886392 3.7989938 -0.9641076 -1.8512982 2.502073 -0.5176791 1.2788875 0.6855841 0.6722788 1.6395918 2.1584842 -1.2378216 -1.5762159 -0.8495164 0.44165084 -3.0868607 -0.9132628 0.79725087 -3.1858983 2.1337297 2.6661682 3.0724812 0.3616851 2.8173714 -2.4212663 0.34346282 2.784289 -5.5691786 2.1378765 -0.586883 -0.28011525 -1.6985278 -0.55974287 -0.30481592 -1.2713541 0.7840531 2.836607 0.37283888 3.8390307 0.32889643 -0.6174511 0.66306853 0.7437674 3.6902578 4.827789 -2.779428 1.9351419 1.4850125 -2.8973436 -2.5869534 -1.5100904 -2.1422195 -3.5038977 1.670832 4.105965 -2.2464032 -0.09224084 1.0389891 2.661934 -1.5116171 4.592707 0.20895484 1.523866 -3.5087407 -0.8655941 -1.1168183 -0.93600583 -0.2665963 3.0798216 0.5454649	L-histidinium(2+) is the L-enantiomer of histidinium(2+). It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-histidinium(1+). It is an enantiomer of a D-histidinium(2+).
90659071	9.377056 21.041214 7.3630857 -10.396939 6.820722 -24.272224 -5.897696 17.680458 2.391379 15.456548 19.583828 -15.757318 -0.26338142 6.5569534 5.282967 -12.796289 5.6273766 2.296825 -33.781437 10.835898 -22.12921 -18.59933 -17.731857 -20.932077 -17.738705 10.741199 4.4539113 20.937607 -10.625063 -17.45572 -1.0477846 -4.801185 1.6119411 17.540005 22.496096 10.558824 2.3041258 23.885866 -1.0924047 8.068283 -13.512661 -5.1511984 -3.881612 -9.028778 -21.04738 2.2812178 7.4465866 0.7853198 -4.6660986 9.101947 25.035961 0.65927887 16.692259 12.86805 19.566383 -9.016656 3.1551523 -2.800553 -8.759533 -13.362402 5.523712 -16.074303 8.440216 18.233341 0.22325374 -0.4137861 7.4899282 0.45598593 7.2808137 -0.65708494 1.1192424 6.133812 -21.043852 8.85256 -2.8180015 3.0447304 -18.523706 9.963415 7.3403893 5.8850574 -10.752067 -10.951381 -0.8113125 10.87615 3.0023963 -2.2705996 13.214349 9.287757 20.421652 -11.63405 -2.8375616 2.364456 9.721255 1.7172313 -7.993244 -0.14019454 15.347145 -1.369777 8.136251 6.443168 11.467363 10.263428 -12.553854 -1.4660089 -7.0359106 -0.23256154 1.7011095 -2.0404224 10.196177 24.84955 -20.272465 -2.3608124 -16.064396 -3.655067 14.865544 0.69578654 -4.3902245 1.8899479 16.70786 16.90823 25.007204 -1.8755534 -24.970291 -0.49299172 13.991189 -30.60208 30.697481 20.72356 -2.0791981 24.026297 17.859234 -4.121798 -18.368807 19.176012 26.892458 0.21638645 10.045826 0.55309755 31.324718 15.52271 -3.1967285 -5.480713 4.5687733 18.305134 30.32658 -28.857748 -6.3203807 30.27457 -25.825144 2.7689734 14.713703 1.1346262 -25.890905 2.6743026 -7.236759 5.896158 18.836246 24.223106 28.587505 -11.030335 -18.232162 4.7107587 -21.884623 -13.843854 13.1901045 -11.347471 27.238361 16.156801 -20.253464 2.549214 8.737414 15.760994 9.920847 -6.0902557 0.53077316 -6.758457 28.543163 11.298145 -3.8768744 -10.719512 2.1928382 0.66650015 -8.55241 -2.7459016 14.763643 2.411334 -4.1544156 -3.0253897 5.734379 3.6262732 14.411145 18.752085 0.9147234 -3.477162 -7.3040285 5.627004 3.6740549 -0.4988914 -0.33507207 -0.56812227 -11.344492 -10.653279 12.382023 18.03913 3.4401686 0.565756 3.0387204 -3.3764124 13.6308775 12.782485 -0.3209864 3.267576 2.809046 -1.4978895 0.10127693 8.844418 -6.193354 5.309615 16.764275 -2.046558 -4.1122317 -4.360815 -11.531261 9.196033 -24.487816 -8.890227 -6.377176 -0.83340466 -1.7905838 0.91977715 -0.9072447 13.471297 -7.2283125 -8.885477 2.5078986 2.028482 23.369204 -5.5773487 -3.820415 -5.183029 6.5353923 -1.371089 0.14276496 -8.180355 13.344309 1.1042635 4.051947 -6.609247 -5.2692647 4.0974145 16.838388 6.833242 5.447569 0.923924 -1.1365035 6.1542945 8.624159 -21.681149 -8.417551 -6.974722 0.5583904 -10.469885 -3.913637 -5.3549285 9.30165 -3.4266078 6.381836 0.87677723 13.662714 -7.5572486 -2.7550986 4.4326916 14.768908 0.6529916 21.147966 10.542621 -1.813848 -13.892842 4.3264475 1.0043117 -0.43940708 -6.1168637 -10.78851 -0.47598532 17.412373 -5.4351835 0.28981248 -9.234674 10.936117 -1.0080707 20.046873 2.1923523 16.767542 -6.3082743 6.340873 -18.332233 -0.5935118 9.55559 6.995568 9.442018	(5Z)-tetradecenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (5Z)-tetradecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It derives from a (7Z)-3-oxohexadecenoyl-CoA(4-). It is a conjugate base of a (5Z)-tetradecenoyl-CoA.
51372725	-0.89632314 1.1062754 -1.743459 -4.4366918 -2.2912784 -5.4950633 -1.6935067 1.53445 0.58741236 0.9849019 4.7605977 -5.125445 1.208056 3.752606 3.3755653 -0.90188193 3.4062903 -1.143801 -7.546115 1.5538919 -0.7504691 -6.359132 -0.19293326 -4.229968 0.8097042 -1.6543667 2.2334995 5.6143928 -1.5839963 -2.5395796 -0.50193715 -2.0254188 2.1341677 2.7275033 0.9774449 3.9968185 0.087865025 2.0676928 1.7179217 0.841335 -0.9822557 1.1720295 -1.0529046 -5.407291 1.2698326 0.4683954 3.287497 -1.733654 0.5679402 5.150305 4.489016 -0.8584352 1.9581747 4.1543636 0.62289834 1.3514462 -4.2602882 -2.2804916 -1.5106044 -1.4017601 -0.22424743 -1.6579354 -0.65971404 0.93491465 -2.8961463 1.0135612 2.9931273 1.7764814 -1.0624079 3.9497128 3.8162284 -0.5047409 -3.4937122 -0.67297053 -2.4144104 -3.463248 -5.322737 3.6206045 6.1322374 4.770422 -0.80761003 -3.737052 -1.8585259 1.0540953 2.4588528 -2.0314252 -1.1559356 -1.0395732 4.927232 -0.99316144 -1.7865409 -1.1282978 -0.27058098 1.4082464 0.15241908 2.496854 3.1054678 0.22721735 -3.2166944 -0.8626944 2.546543 -5.84664 -5.4831038 -2.1506364 0.42843944 -0.26531708 -1.59209 -1.9722078 1.0574876 -1.1641666 -2.0391757 -0.5760035 -2.5799992 -0.18365106 4.0891123 -2.6554294 1.2644595 0.7754421 1.2803537 5.5789723 2.2801986 -0.49829572 -1.4446936 -1.3865173 3.1128938 -3.9843373 4.513472 3.7813354 -2.2734523 1.8058653 2.8704486 1.1871011 -7.8693366 2.0398252 6.8077407 3.7497263 -1.0095038 -1.6865857 7.308858 5.5648317 -2.5103729 -2.2970428 -3.908877 3.2199168 5.453849 -7.438267 -1.4738481 0.91924614 -3.280731 0.047184024 2.3872247 -0.55173355 -9.97339 1.7929101 -0.43933818 -0.24305168 5.1958427 1.5300583 0.40365863 -3.8837428 -4.19878 0.7386584 -0.079445645 -2.999684 4.444751 -3.2672071 6.2974415 3.8401926 -4.2401986 -2.1410704 0.27271983 3.4374704 4.1538177 -0.15842353 -0.84283566 -0.5371319 4.3861265 3.9496608 -1.5369295 0.52159214 2.451324 -2.2761502 -6.7042627 -1.4103603 0.50579584 -2.027342 -5.1225157 3.5785217 -0.619147 1.2950269 3.0145018 2.1206844 1.7477858 0.67573965 -3.8920734 -1.0139773 3.7499676 -2.1714804 -0.4964773 -0.76694816 -0.6939625 -4.3565226 0.5249021 2.9814956 -2.4641116 -0.9777986 1.4290328 -0.886856 3.4313886 2.3877697 -1.1828388 3.381016 0.37550256 -0.75561315 3.2447493 0.08531031 -0.80264306 2.0733762 0.8550352 -0.072095245 1.0955592 -0.30810115 -4.2755113 1.4364438 -3.9527152 0.6513438 4.175289 -0.7399284 0.8570399 -2.4525754 3.2645316 4.6437345 -0.25582898 -2.2479467 -0.61886704 0.28655502 -2.2400365 -0.86785376 -0.35488626 -2.1023796 1.0079079 -0.91098475 -2.57033 -0.29102373 1.333816 -1.9010954 1.7687768 1.5441432 -0.6281937 0.8161125 1.1811233 3.0425668 1.1167767 0.81533813 -2.6765943 -1.558397 1.1584811 -2.4185412 2.3248062 -3.0980735 0.52650815 -5.595948 -1.8807565 1.3703339 -3.9789093 2.6965787 0.20508692 2.5549815 1.0761281 0.7578453 2.2572646 -1.5877148 1.8765969 7.949037 2.929831 -1.7331837 1.7779815 3.0330348 1.2591412 -0.26783937 -6.5891495 -0.5681495 -1.8815691 2.1964698 3.0561929 -3.933693 2.2099247 1.1483892 3.5560465 0.4688267 2.9444036 0.28396723 3.0840213 -1.6934692 0.4552616 -4.882317 2.373176 -0.44324395 2.8413098 2.438991	2,4-diacetylphloroglucinol(1-) is a phenolate anion that is the conjugate base of 2,4-diacetylphloroglucinol, obtained by deprotonation of one of the two hydroxy groups at position 1 and 5. Major microspecies at pH 7.3. It has a role as an antifungal agent. It is a conjugate base of a 2,4-diacetylphloroglucinol.
7092	-0.87619555 2.3046715 -1.7275094 -1.6791658 -0.12279621 -3.6249795 -3.9709587 3.5183904 -1.0852906 1.6633323 3.8638127 -5.077628 0.85831726 6.2803774 2.8520255 -1.9784932 2.192889 0.33503672 -6.096103 2.011595 -2.806935 -2.3663814 0.62281454 -3.0862403 1.3692219 -0.57258457 -1.2596196 4.69052 -2.283114 -3.1766694 -0.43919832 -1.0441035 2.4531446 2.2685997 -0.19222057 2.9938383 1.3490396 1.3659699 0.103241324 -0.047642857 -0.45854235 1.6935704 1.3129747 -4.207188 0.016204983 -1.4890883 5.4140563 -2.172618 0.28846532 3.0739026 3.765953 -0.3027403 1.9813879 2.1359696 -1.2236468 -0.41781622 -2.8822052 -4.046258 -2.23652 0.64909697 -1.2480955 -0.61686134 -1.0574324 0.03379045 -1.1807071 0.8148106 -0.0025220364 1.445934 -0.20101419 1.3330338 1.222167 -0.26637343 -0.014131043 0.6016817 -1.4923745 -1.2890195 -3.242611 4.911807 4.4216795 4.064542 1.5767267 -2.1630816 1.9004129 -0.64563453 -0.561651 -0.31066042 0.572042 -0.9219745 4.3964424 -2.3531163 -1.3505615 -3.9143054 -0.5566928 0.15194473 0.98173755 0.5821903 0.6798206 0.7510063 -3.3746016 0.27610603 -3.2299576 -3.93132 -2.9709373 -0.77748716 2.19697 1.0282514 0.39743352 -3.418238 1.9259024 -0.1300575 -2.830263 -0.9435079 -1.6887875 -1.1528895 3.9210658 -1.9244996 1.876129 -0.40563 0.69452596 4.0433583 1.4753219 -0.07461201 -2.440932 -2.339209 4.2104635 -3.7878096 2.5085754 3.347118 -0.8355215 1.3822857 2.847942 1.334366 -3.978069 0.55375016 4.268154 2.4271657 -1.1574314 -2.2437408 0.4455707 4.583824 -1.2048848 -1.2034342 -1.140002 2.9977157 6.235491 -3.0579584 -0.3141851 1.0128601 -4.317604 -0.3868229 4.881561 -2.9220629 -7.6771636 1.3849632 -1.6918584 -0.5213205 1.572551 0.19678634 -0.051698744 -4.870245 0.027951851 -0.45742124 -2.0899646 -2.374361 4.9821787 -1.3176874 5.086265 3.1019843 -2.0857368 -2.2629278 0.61075664 0.4471122 3.405457 -0.5879062 1.3293772 -1.7701249 3.0147986 -0.03860835 -2.4551125 1.363822 4.1991134 -0.25526315 -4.033314 -0.92614394 1.3100363 0.6249824 -4.3845167 2.0454795 -0.85789025 0.1011762 4.216329 -1.3920406 -0.83989024 -0.40252894 -3.287442 -1.9695048 1.4042945 -0.41215473 -1.6498504 -0.9096822 0.07962219 -5.4774747 0.42854905 2.185836 -0.6142548 1.0902611 0.022435278 -2.0195732 3.8993065 2.0114727 -1.0799854 3.9473238 0.96891135 1.1598386 2.068306 1.4980277 -0.68485624 3.0614357 -1.4328682 -2.4250686 1.0479773 -5.6181645 -5.1219893 -2.741081 -3.7780604 0.15744972 5.044437 -1.7325621 1.6101788 -3.1271367 2.6180208 6.9810247 2.1064713 -2.0781167 -2.356188 -0.5719663 -1.1614105 1.512202 0.6229089 -1.3318659 0.5859717 -3.5499113 -3.4796283 -0.06257969 -0.41715157 -1.4827409 2.9262083 0.57547706 -3.8978264 0.94782573 0.7255151 3.7925553 3.1338139 -1.0282309 -3.0249288 0.06722789 2.085894 -1.3162981 0.009517968 -5.3200603 -0.1263805 -1.6232344 -2.7569382 3.8620908 -4.5028687 0.053971432 -1.917562 -0.24995701 -0.1068356 3.6709383 2.1778414 -1.7361299 0.06319335 4.802785 6.1927876 -2.4811356 2.543695 4.0802994 0.9653026 -0.28356272 -5.275906 -4.106758 -2.561839 5.1880946 1.9798725 -1.9241022 1.7438574 -0.31808138 4.2690763 0.9411736 0.5804099 0.67935085 4.308329 -1.9485053 1.0363683 -2.668123 0.8482862 0.17845237 0.18906587 2.3874044	6-methylcoumarin is a member of the class of coumarins that is coumarin in which the hydrogen at position 6 is replaced by a methyl group. It has a role as a fragrance and an allergen.
15883	0.2003401 5.2830267 -0.4769985 -2.4854088 0.6311401 -6.049529 -4.39135 2.5060096 -2.0125177 2.0994728 4.7319393 -4.039968 0.28099507 1.7894555 1.7393863 -1.6012194 0.07766834 0.43780878 -6.161254 3.5503879 -3.6428843 -2.9796898 -0.5519433 -4.472717 -2.2283206 -0.1188038 -0.578362 4.478062 -2.0708876 -3.5591092 -2.4766285 -1.5965463 1.8452873 2.032261 -0.27147013 4.744761 0.6479383 4.3022795 -0.19139147 2.5113 -3.561836 0.89340305 0.82488716 -1.2151264 -1.7641108 -0.033696435 4.5467434 -2.5466466 -2.1578867 0.7912632 5.2067337 0.12467013 2.2063632 3.1868927 0.29034916 -1.2383581 -0.15131266 -1.9048413 -4.015555 -0.1502364 0.9989882 -0.6975825 0.015610307 1.0984981 -0.082358144 1.9492841 1.3686466 0.523934 0.43011397 1.4178697 1.3251776 0.16333063 -0.48941666 1.8009306 -1.3964378 -2.4951534 -2.0064087 3.3538995 4.783338 2.3174565 0.22695073 -4.6462817 -0.7787012 0.26021013 0.12781017 -3.0582685 -0.6588765 0.676191 4.0718126 0.8112358 -1.2243816 -2.2898188 0.42633897 1.5968317 0.058382053 1.9242712 1.6094053 -2.613507 -2.6706324 -0.031392172 -1.3009893 -0.5853329 -3.00607 -2.7135992 -1.7232106 0.28552765 -0.4370798 -3.9668844 2.6088312 1.0870165 -3.2029972 -2.1615105 -2.7604609 -0.28865713 2.304334 -1.9262631 -0.74471784 0.76110226 -0.24309298 3.327973 2.469997 -0.47460014 -4.2554307 -3.581655 4.5822215 -3.8844495 3.5931396 4.304785 -0.77000934 0.57867974 1.4064399 -2.219278 -4.2202644 2.4421322 2.4579701 2.9451497 0.085216776 -4.277397 3.7909951 1.6416396 0.30630547 -0.5137658 -0.95744574 3.1627018 7.1167965 -4.7278633 -0.7907468 4.174304 -1.8232573 1.2244357 4.602858 -2.7782948 -5.3638744 -1.0477382 0.47801024 1.5200807 3.6812031 0.987808 1.6410242 -1.6447341 -4.053576 0.14561154 -3.7246969 -0.894732 2.229147 -2.6298513 6.7449913 3.6059935 -4.2783036 -2.843516 1.929657 0.608534 4.5301967 -2.2689223 3.606394 -1.6307845 6.383336 2.2616522 -4.1907372 -0.16587545 3.602284 -0.26711076 -4.582505 -0.7891251 1.8196439 2.1541843 -4.430512 2.5386324 -0.47762933 0.69768447 4.3267198 1.3252171 -0.28175485 -2.4340534 -5.516365 -0.68800753 2.5716867 0.1482126 -0.8622967 -1.1708046 -3.4612653 -4.507507 2.0338194 3.193953 0.26310965 -0.5929706 0.91132164 -0.6892597 3.2820468 3.7587738 -1.7755867 3.980789 0.28128052 0.91483235 3.782212 -1.3886824 -2.4303238 0.06560773 0.5820117 -1.0713401 1.4719753 -2.1056223 -4.438981 -1.0996758 -4.118555 -0.8051595 6.265135 -1.492609 0.24902779 -2.5486927 0.90608776 5.5526004 0.4577038 -0.7011658 -0.38178906 0.7602271 -1.4602997 0.9711769 0.11094721 -0.26286036 1.4416205 -2.600071 -2.4512115 0.8635622 1.0935043 -2.4429896 3.426035 0.36149728 -3.4584265 2.4434693 1.074974 4.3624506 3.4846601 -2.0959303 -4.5904098 -2.2381845 3.0838435 -3.9456236 0.3551151 -4.872442 1.059835 -2.97442 -1.0071123 1.477554 -2.7855291 -1.1048458 -1.0032552 0.79667556 1.3328334 1.7355074 1.2670087 0.5162163 4.016611 5.225605 7.9104195 -1.5170585 2.1205235 0.30060506 0.63262886 -0.7197846 -5.102086 -3.851254 -3.0969636 2.0259986 3.2791038 -1.681912 2.9921193 -0.7217012 2.8494444 -0.6942712 4.9649253 1.2499207 4.042224 -3.075151 3.4268796 -1.5848385 -0.29440346 -0.068569906 3.0876942 3.1736965	(2-nitrophenoxy)acetic acid is a monocarboxylic acid comprising acetic acid substituted at the alpha carbon with a 2-nitrophenoxy group. It is a monocarboxylic acid, a C-nitro compound and an aromatic ether.
5282311	7.9192333 13.894399 6.4730425 -23.694382 4.457055 -14.563175 -9.877009 16.448069 -18.909618 11.815017 19.253445 -22.962683 4.9380355 -9.471656 -4.0436697 -12.107834 -2.1667678 19.262594 -28.599718 -1.8887044 -14.25533 -9.623468 0.76704156 -39.2342 -8.676777 24.236456 3.492344 26.700861 -17.921291 -15.224521 4.380778 -16.094473 -3.7563455 16.451666 24.028446 18.566412 -14.735798 41.719715 -7.5299616 21.601578 -4.6069617 -29.936531 -2.4360232 -5.6243234 -29.622562 0.13753161 -8.468625 11.004782 -4.3873677 20.096062 22.127373 13.033719 19.214043 16.433567 13.703061 -23.050491 3.6004338 -1.7854141 3.182518 -10.584964 -5.309729 -32.601322 2.411818 37.63499 18.641226 2.0645235 -1.3914049 -3.9544659 10.455637 -10.204328 0.5479019 -6.5544004 -12.977832 17.343672 -7.0257983 3.431384 -4.2747755 18.989906 5.019132 4.5673137 -21.92664 -4.324758 3.1999118 23.234613 6.9659247 -1.2330973 8.294031 8.417803 37.656174 -19.59828 8.74802 19.003334 19.055927 -4.815497 1.8375189 -4.2600904 2.9871433 0.09302964 14.679283 23.770609 16.649954 13.986697 -15.474341 -2.6458602 -26.449463 16.271873 4.1077743 6.121957 13.23408 27.427597 -15.479768 16.969786 -26.310394 -6.4303927 3.5271173 -2.543481 -9.122083 14.248952 18.701582 30.93156 37.23269 11.358957 -16.980318 -0.2872785 15.213259 -48.04696 22.295568 34.539257 1.115181 21.164663 35.253693 -22.86173 -10.71283 12.359274 21.62757 -10.132067 13.819342 7.3746977 40.106056 -1.0856506 -19.86519 4.3576264 4.517064 15.651626 33.0336 -47.47118 -16.048336 33.741413 -26.756842 2.3901434 8.860566 -1.7346158 -20.62809 9.327416 -16.882946 11.275033 15.288659 31.728788 45.729843 -3.0971363 -31.078262 8.675761 -16.163214 -22.419327 25.36371 5.4215465 16.130138 29.424881 -13.381219 22.903612 10.893297 26.862926 -4.950584 2.703028 -7.6597676 -1.4051251 42.12823 15.561639 -38.55091 -38.62913 3.05177 5.2064085 -15.003642 4.271754 22.571827 14.626034 -6.545761 0.24890254 16.87869 28.258747 7.4240646 38.6136 -8.700447 -2.9122756 -0.24390355 6.452289 4.8263288 21.195232 17.918098 5.7567515 -18.41014 -1.9904867 10.451666 8.838304 7.1065555 -25.061434 1.8950288 -1.1188488 1.5581107 -0.14757115 -13.233563 -1.3401259 18.244526 -30.191698 2.0366793 -3.9562988 -19.010258 -7.669589 26.134789 -11.830175 -10.505823 21.142637 -16.330986 14.113377 -55.47217 8.78309 -17.397142 -0.0453758 -20.170216 24.496893 1.3272942 5.1701984 -16.021873 -14.221223 3.0700955 0.74789 34.19064 0.5405512 -15.916309 0.49552643 -3.6842864 -10.842271 10.485358 -8.998202 9.823867 13.501941 5.4650683 -8.030738 -12.990779 27.796911 19.948391 -2.4799068 -2.9843602 7.2084684 5.9676585 -12.417544 20.952616 -21.91389 -22.782251 -14.249068 6.1723914 -18.187258 -3.2834892 -13.698722 16.906883 -0.28236902 5.0698857 -19.049871 24.082333 -10.669341 -17.673222 -11.823071 2.602946 7.364339 0.84941185 37.29631 -12.608827 -11.11899 23.474638 -13.916157 -17.600447 0.68454427 -9.964193 -5.824214 27.362484 15.393244 4.348184 -3.5408726 21.312508 20.10521 23.821203 7.559209 17.834091 -0.35514072 12.235769 -18.713495 17.210855 -0.75834167 12.292038 13.968075	N-(30-(9Z,12Z-octadecadienoyloxy)-tricontanoyl)-sphing-4-enine is an N-acylsphingosine in which the ceramide N-acyl group is specified as 30-[(9Z,12Z)-octadeca-9,12-dienoyloxy]triacontanoyl. It is a N-acylsphingosine and an omega-linoleoyloxy-O-ultra-long chain acylceramide.
44276054	0.22591999 8.378016 -3.9793124 -4.529733 -7.909368 -10.50065 -6.922877 -1.2038118 0.82160366 6.2556295 9.874939 -8.388689 -3.487323 14.969141 3.4633029 -1.1356053 10.094842 -0.9851008 -19.633894 7.618087 -7.4432087 -17.108725 -9.811247 -2.259974 -8.778372 2.9715006 0.13707338 16.959251 -1.6075522 -9.547112 4.398211 -6.504118 -0.6879805 10.191581 14.135121 3.2211804 -1.1222923 5.943503 -8.506078 -2.3065174 -6.5191174 6.9866385 8.784172 -8.3213005 -3.8479362 -8.592096 3.50942 -1.3988534 -0.5571092 10.280839 11.283848 -4.0500135 7.5252504 1.5025309 2.083498 7.9733133 -2.8023164 5.010722 -3.3897362 -1.2036093 4.1079793 -7.746321 -1.796785 17.546234 -3.5482426 -3.638962 8.123404 7.1558523 1.237508 -3.2483828 -4.178306 4.568415 -9.5284605 1.0095099 4.280356 -2.0398028 -7.169155 16.778973 6.483641 11.817801 -5.897364 -1.1471589 3.0580997 8.767846 3.4107053 -9.041168 5.330557 -7.5546827 19.782812 -6.9104977 0.5662727 -3.8090289 -3.0425363 1.0310901 -4.7211003 9.10725 -0.026330847 5.106132 -5.108845 -2.2246504 4.537552 -11.593829 -11.34931 -3.3198142 9.660035 6.5627003 -5.3389745 -7.035274 -3.88344 7.5622015 -8.318534 -2.4325435 -3.4273586 -3.1634254 13.944238 -7.229202 -1.03532 0.36805135 8.34711 10.363117 2.986718 4.540566 -7.433852 -0.06391995 12.320978 -19.296062 14.597195 10.248515 -6.79607 9.045891 7.05445 2.053041 -16.411573 6.560025 19.357618 2.2642057 2.0127497 3.3863702 12.702799 10.850037 -4.5048437 -2.7639377 -3.1439004 6.952144 8.972616 -13.179649 -8.042673 7.402526 -9.516106 -2.742135 1.0864294 -2.6019015 -18.54334 7.6806912 2.191111 -2.614735 9.899488 6.381795 6.1769185 -11.3673525 -8.450889 1.087883 -6.1583796 -7.3862433 -0.21829335 -0.5395396 20.537231 8.963658 -10.825611 -6.1097283 0.79333335 10.765785 4.2386284 -7.151067e-05 -5.8093367 -5.0153275 6.5397463 10.213372 -5.771755 -0.64353144 -2.4761891 1.3736552 -13.812733 0.16717479 5.5316124 0.83225703 -8.00344 6.279536 4.3026867 4.10502 7.0929785 6.536796 1.4476871 -3.984615 3.0304644 -0.0370261 10.095479 0.18326907 3.2386937 3.5021155 3.0977292 -1.8374007 4.170105 13.3931465 4.6849957 1.4089744 3.3667445 -5.1009097 6.1612535 3.7753277 4.7487125 -1.2073867 -2.8493161 -8.342195 1.3936881 3.9999347 0.057751596 1.4136033 -0.09617759 -0.84438026 4.102923 -10.682645 -4.6972733 1.1822854 -11.928678 -5.4599075 -1.7304001 1.5502086 -2.1889267 5.6818166 4.269736 6.3934774 5.763245 -3.7276921 2.7755084 -2.0182114 2.769632 1.6039861 -5.885993 -12.143576 -3.445651 -4.0072207 -8.759581 0.39532715 1.7935053 -3.1532156 -0.032770686 0.48773706 -7.6123605 -7.1983285 8.332965 5.9775934 -0.7255033 6.724932 -0.76775354 4.6783323 7.6952977 -4.9777536 -2.086653 -0.10866997 -7.9226465 -1.791456 -7.3790913 2.4104562 -5.9546185 -2.0204396 3.4727983 -1.9063275 7.575507 0.29119435 2.519866 -7.291355 -4.245401 8.115546 13.47002 0.5288524 2.7030432 4.6095185 -1.8942442 -2.2948275 -16.821222 -4.236962 -4.794208 12.380877 8.917053 -6.76551 -12.300224 0.45490366 15.282775 4.8424783 5.386818 -3.7871113 20.0873 -5.2031727 -4.8462424 -19.476925 2.5757568 -6.1034303 1.0271416 9.788928	Debromoaplysiatoxin is a member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is lacking the bromo substituent on the benzene ring at the position para to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a cyanotoxin, an algal metabolite, a carcinogenic agent, a marine metabolite and a protein kinase C agonist. It is a member of aplysiatoxins, a cyclic hemiketal, an ether, a secondary alcohol, a member of phenols, an organic heterotricyclic compound and a spiroketal.
440316	4.75144 5.066192 -3.4210002 -1.6306044 -5.324147 -5.1770396 -5.619706 -1.3835554 2.7480593 8.424206 6.9547987 -5.010078 -1.420283 9.947372 2.870992 0.13124032 10.899063 -2.2487612 -8.871174 5.676692 -4.840065 -10.169348 -10.000924 1.1494946 -7.661145 1.8408537 0.11923378 14.0655365 -0.16195014 -6.179702 0.3487815 0.9578885 -1.2910147 5.3956914 9.089892 0.38941604 -0.96258026 4.4389267 -3.6904738 0.18832481 -4.477382 4.4385214 11.61402 -2.1151671 -0.41605207 -3.937402 1.988413 -3.0133727 -3.4550886 4.0670757 6.249016 -4.656198 4.9907346 -0.39068446 2.8594608 7.5579476 -0.6511327 5.5531464 -1.7176647 0.07952921 7.078715 -5.2579093 -4.14565 8.914688 -4.4284067 -1.4862118 3.4528987 4.6778545 2.376732 -2.598513 -3.5884702 1.454874 -5.855563 -0.35966408 5.9835 -4.873935 -2.2645478 8.509025 5.0767593 4.3780637 -3.375593 -2.563837 -0.67366326 8.129667 2.355994 -6.724377 4.7105184 -4.2156377 11.970519 -4.6066575 4.496654 -1.330899 -3.485886 2.8182983 -3.9350011 5.8656793 0.543254 -0.010541312 -4.280702 -3.1091032 0.61912274 -10.036234 -8.917376 -0.37906086 6.1644983 3.734929 -6.032242 -8.748759 -5.023707 7.827182 -8.817322 3.3185935 4.284492 0.08024649 7.9960446 -4.810604 -1.4565736 -1.7277331 5.286535 7.4405174 1.887384 2.9421215 -3.3581831 -2.7541754 8.130637 -10.30318 8.83233 5.0019107 -3.691137 9.757405 3.5211856 3.3998282 -9.767901 2.6542091 9.496619 2.7426922 5.6471486 4.147894 8.916393 8.049293 -4.568681 -0.57295257 -0.2463026 5.9044394 0.035752326 -5.6221404 -5.8246307 4.0010085 -3.998684 -1.406902 -4.416957 -2.1098855 -6.4999056 1.7710261 5.2846136 -2.3644981 5.7331285 4.202796 4.8780923 -3.6572073 -5.459862 2.1371999 -7.2730317 -4.179072 -10.211863 -2.3839238 7.59358 1.584891 -7.333972 -3.256015 -0.43200272 2.9179745 1.7487693 1.3169518 -2.8367817 -3.586452 0.21667153 8.642331 -1.0703218 3.3380356 -2.9028282 5.8815494 -8.482853 -0.5065669 4.541102 1.3152128 -5.017633 2.5733788 2.439884 2.0717986 7.8925695 5.2510037 5.8655653 -5.809288 2.3309019 0.9245284 8.482542 -0.0902385 1.8823622 2.559959 2.3353612 -0.532066 4.612979 7.3602147 4.284056 5.38631 4.4701195 -1.255085 2.5181017 6.1753573 -0.29082346 -0.46574742 -4.144369 -6.155048 3.6990147 1.9309069 0.24116836 -3.7237713 -1.7317132 2.2679744 5.088621 -5.8529253 -4.0597196 0.9918934 -0.15400493 -5.9232388 -0.5195495 1.6477337 -0.029772162 4.8848777 -0.29913104 -0.18100005 4.910445 -2.8445199 2.1863675 3.4175434 2.8493912 0.55011743 -1.1190661 -9.230705 -4.186855 -0.9391509 -5.65593 2.4542108 -6.3965087 -3.794519 0.8625294 4.51764 -2.9822094 -5.3183265 2.6785488 0.8559896 -2.5178418 2.5971658 -0.7252589 6.990831 4.8640184 -1.817616 2.3622606 1.322639 -7.2421436 1.1299096 -3.9048061 1.171464 -6.1502457 -4.9646807 0.53554904 -1.6178776 3.673911 -1.34722 -1.7007718 -0.43350166 -4.05417 7.8346086 7.429075 -2.5169082 -1.9023254 -0.5161309 -2.795618 -6.3256435 -10.2514105 -2.8686988 0.5758356 2.442494 0.44630986 -7.520938 -11.321992 -0.2488079 8.432074 3.547057 2.553084 -2.3990629 11.909567 1.8843957 -3.9206924 -10.517426 3.6376755 -3.4257965 0.5189163 5.1344895	9,11alpha-epoxypregn-4-ene-3,20-dione is an epoxy steroid that is pregn-4-ene-3,20-dione which has an epoxy group whose oxygen is attached to the 9alpha and 11alpha-positions. It is a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and an epoxy steroid. It derives from a hydride of a pregnane.
53239767	6.4611063 7.911747 0.5849652 -3.8375967 -7.0544662 -11.763155 -4.4714284 -2.3674097 9.703922 11.491692 11.384559 -11.282068 -8.169115 18.974178 6.823811 -0.8249717 20.558527 -6.413878 -19.729078 10.443823 -6.2968273 -22.35906 -14.604782 0.3060286 -13.814555 4.777579 -0.9693374 20.253872 -0.6432629 -11.33568 3.4351866 2.6111515 -1.5170345 11.481261 20.616652 0.631232 -4.2558045 10.48528 -6.7171464 0.17506644 -12.775922 7.371661 19.93483 -5.3971076 -4.91879 -1.4293287 0.7102912 1.6885799 -4.0994196 12.67293 10.657008 -10.139853 9.65221 1.3483461 7.743485 14.727116 -2.4492965 15.012278 -2.9358573 -1.7076541 12.555308 -12.080399 -4.893889 20.264738 -9.67606 -5.5343137 5.044693 7.468624 1.2798936 -7.534898 -8.342381 2.3938878 -14.699448 -1.7015724 7.5611134 -8.659905 -5.593447 19.573765 5.3761015 8.954959 -7.015118 -5.667463 -3.3727467 12.460054 5.6258874 -7.15768 6.033723 -5.79801 16.803219 -5.8974714 5.8866563 -2.2777927 -7.2333393 4.6829963 -1.937312 6.0244403 2.5481145 8.016182 -9.165572 -5.831405 4.1351237 -16.03221 -12.44111 2.6779184 10.823742 10.209948 -9.775037 -13.830622 -4.357146 13.299784 -14.868755 10.210604 5.6683187 -3.0295842 15.129862 -10.5868435 -1.4586935 -1.8430834 11.377087 15.226482 8.239165 7.1224847 -9.343693 -4.837099 15.828104 -22.989437 17.883118 6.2500677 -9.1147585 13.567828 0.92170435 2.545863 -16.453135 7.393528 21.554201 9.549278 6.993764 3.158458 20.441597 16.700932 -12.224447 0.10347155 3.3089695 7.190099 10.951846 -13.659084 -14.354627 11.669562 -9.561695 -0.37508678 -3.3975768 -2.208336 -12.51122 4.4513006 7.352684 1.1306268 13.084296 9.180422 17.60214 -8.471939 -12.104047 4.2271295 -10.715512 -4.270598 -13.944472 0.3478549 24.282333 5.92658 -12.835764 -6.146579 7.430754 12.867095 2.533956 0.16678521 -5.0449486 -3.739455 2.3999155 13.068379 -4.606085 3.0640395 -11.214841 6.6877923 -15.669001 -1.1939039 8.111732 -0.847654 -8.60475 0.8501196 3.3829036 0.72183853 13.969356 9.0650425 7.0219254 -5.974488 6.7244387 3.1028361 11.939751 -1.7778376 2.6284237 4.239563 3.9275699 2.5090983 9.576677 18.05317 5.8241043 6.4222746 8.976095 -0.3672439 4.833411 11.392252 1.8619826 -1.3526739 -12.808996 -11.446402 3.9582021 4.067083 -0.5679766 -3.3872917 3.5020847 2.5762699 6.373401 -8.587945 -7.7178464 2.8116856 -0.83481693 -18.032906 -6.6076584 5.2243004 4.958897 10.138536 -1.3706212 3.1301246 6.044263 -5.7103076 1.747372 4.9591904 9.330685 -0.9196663 -8.794938 -17.042053 -8.648641 -0.0043631494 -9.202527 3.0251768 -5.8268547 -2.9714065 -0.4815443 6.842788 -6.530875 -9.179195 3.4000723 3.3042815 -7.914325 2.1627116 3.5720668 15.20954 7.48925 -11.512234 2.4675741 1.4168128 -14.7665205 -0.10305825 -7.4507217 1.2223545 -4.6359835 -9.260758 7.8771152 0.4929996 10.490814 -6.00895 2.1842148 -0.993295 -4.1594377 16.989634 14.196902 5.137089 -3.9819636 1.3554478 -1.4756972 -6.273973 -14.818853 -6.183695 0.7538018 0.47309282 3.1918097 -10.949346 -17.665916 0.086782895 18.431458 7.662538 10.503752 -5.4455385 25.44815 5.994354 -6.287653 -23.183641 1.1924216 -7.388707 7.379469 10.474321	Soyasapogenol E 3-O-beta-glucuronide is a saponin that is the 3-O-beta-glucuronide of soyasapogenol E. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from a soyasapogenol E. It is a conjugate acid of a soyasapogenol E 3-O-beta-glucuronate.
3080614	-0.9051003 1.578311 -0.9058916 -1.9524034 -1.3081188 -4.309086 -0.021318957 1.8585709 -1.2827561 1.4642732 0.44176885 -2.2262738 1.1027895 -2.8218844 -0.3783913 -1.7719631 1.2229899 -0.41917711 -3.6840932 2.57532 -1.8473715 -3.442099 -1.2140775 -4.803005 -0.9807693 0.756957 2.791158 2.1025412 -2.1307845 -3.7149904 -1.4127011 -1.2806146 1.1930089 3.810994 0.5303885 3.5662944 0.0925055 3.3841212 1.2698628 4.9418626 -2.6766522 1.3571763 -0.08523085 -0.07803045 -3.4124537 0.1673525 0.44602382 0.2447865 -1.4564844 2.1135354 2.84787 1.4352134 0.98259574 2.900124 2.4074397 0.33369952 0.9552306 0.4602977 0.17392531 -1.5512922 0.66438 -1.7960987 1.7475264 1.8114893 -2.8510745 1.6888696 2.1822486 0.7301241 1.010519 1.1013864 2.5595417 2.9923394 -3.4912438 0.2967001 -1.4239432 -1.6205881 -3.1857224 -0.51569366 0.84019846 2.0541637 -2.430685 -3.5059228 -1.4397707 2.539264 2.0617208 -2.6421208 -1.9369572 1.8919905 1.3894799 -0.027416926 -0.7936489 0.3664732 0.3646691 3.6541102 -0.40264845 0.21104683 1.3081251 -2.411335 -1.6947523 -0.7320887 1.7549269 -0.3932525 -3.1830661 -2.2455685 -0.25341064 -1.011209 -2.5418453 -0.45826262 -0.6815449 2.4582224 -0.65158284 -1.0687069 -2.5698338 -0.43075928 0.2463398 -1.1712103 1.0913041 2.5728998 -0.38371447 2.4257565 0.37359506 -0.50309336 -1.1845043 -1.2068204 0.27858132 -1.4669342 3.907151 2.9815214 -1.3518013 1.7096169 2.549653 0.97765166 -3.2384574 2.4324493 3.1894584 -0.19327089 -0.51045877 -0.020551369 6.59926 1.0682122 -0.41712058 -1.2356576 -0.21899284 2.862449 3.777464 -4.8158107 -1.7980087 2.3697243 -1.5029953 0.85495543 0.8570361 -1.0631065 -2.0888708 0.8386693 1.0056882 0.17176232 4.621016 1.8849244 3.0286112 -0.9191892 -5.5031295 0.21771927 -1.2592287 -1.5809267 0.24366699 -3.4456098 5.4110374 2.41092 -3.4577498 -0.14189425 -0.64777654 1.0630463 2.653216 0.63114196 0.21609963 -0.5756727 4.313541 4.1156325 -2.2864065 -2.6117878 2.738327 -1.8388247 -3.244309 1.7096419 1.8768895 1.2888049 -2.4928916 0.015134722 0.79541075 1.1840463 3.5071216 1.6739364 1.9525602 -1.1397775 -1.5995778 0.87504876 3.3884797 1.4368461 1.0794308 -1.1610032 -3.844965 -0.71380985 0.49422476 3.255462 -1.7719979 -1.0813504 2.28135 1.0689585 2.023514 2.2372375 1.035624 0.8460598 0.7595199 -1.4138062 3.8263156 0.28700975 -3.7442424 -1.7778213 2.6732328 0.38523433 -0.08498198 2.946179 -2.9801273 2.5792992 -3.2719674 0.75352377 -0.4441894 3.0980363 -2.552363 1.1822069 -0.0047971793 1.1154675 -3.440613 -1.2707487 0.37305415 1.0893289 1.206875 -0.42666835 -2.1562803 -0.26108366 1.2839624 0.7224704 -1.1372672 0.3165177 0.3942589 -3.392924 -0.043986008 -0.35762537 -2.4003046 0.025683623 4.464771 0.81515694 -1.1913347 1.1364763 -1.7149619 -0.35533863 2.585964 -1.125684 0.6423676 -1.2087419 0.6528292 -3.9248285 -0.5369371 -1.1379483 -1.3383482 0.354145 1.8295985 0.94828176 1.7011939 -2.1386485 -1.2915015 1.1042888 2.692767 2.682061 1.9424675 -0.9767059 -2.3160443 -0.627542 -1.7524368 0.027129114 -3.053468 0.93020934 1.7178236 -0.77138287 1.3097069 -1.0339272 0.59045196 0.591868 1.7031437 -0.91958934 4.8810062 -2.6009052 2.2744737 -1.022456 -0.7141799 -3.0826669 0.8360855 -0.040643662 3.4820857 2.2345843	N-oxalylglycine is an amino dicarboxylic acid that is iminodiacetic acid with an oxo substituent. It is used as an inhibitor of alpha-ketoglutarate dependent (EC 1.14.11.*) enzymes. It has a role as an EC 1.14.11.* (oxidoreductase acting on paired donors, 2-oxoglutarate as one donor, incorporating 1 atom each of oxygen into both donors) inhibitor. It is an amino dicarboxylic acid and a N-acylglycine.
90657204	-1.2303028 1.3753117 0.04212666 -1.4383546 1.2866621 -4.362865 0.5812453 1.1958305 -3.8090777 3.6255147 1.6143419 -4.7972684 0.974767 -0.22882915 1.368104 -0.7641494 0.16519833 -1.0536247 -5.6599116 2.5813763 -4.6314955 -3.30776 -2.182068 -6.667171 -1.2840838 5.2075143 0.2905801 4.78214 -1.4638045 -4.967155 -1.6969146 -0.8580113 -0.54264396 5.5557947 3.818667 2.367569 -4.564546 5.9589634 0.92448986 5.0810347 -1.3105271 -3.2577035 -0.50299853 0.7966227 -4.020937 0.90390176 0.3629892 0.37786523 -1.208948 3.3675528 2.2556262 0.0608429 2.4552453 3.1740866 4.5121393 -0.9117998 1.5028442 1.2073339 -0.32598406 -1.7425982 -2.7227662 -4.654456 3.0190437 6.4723835 -1.7316337 0.72461075 0.680626 0.35087088 -0.98876184 -0.15660049 1.1161608 1.6580423 -4.373858 1.0961878 -1.9281394 -1.5289929 -1.4502195 -0.49403453 0.9856035 0.23162182 -3.531916 0.33531988 -1.1433622 3.677031 1.8548371 -1.9543757 0.29380995 2.8793602 2.9175124 0.21607304 0.39178887 2.505632 0.8080828 1.5999359 -1.0547508 -0.08953467 -1.1852477 -1.5057584 1.847858 1.7810049 1.6483065 1.5553895 -1.6285224 -0.49818745 -1.3631397 0.32205278 -1.1820108 2.6318154 -0.3515252 5.0042124 -3.0050895 -0.44258523 -4.588188 -0.86994064 -1.7562429 -1.8891058 0.5604849 2.6872885 2.0142808 4.435804 2.7254052 2.5616245 -2.205986 -1.2251191 1.2501067 -4.518811 5.552533 3.7198808 -1.7275558 2.0543184 5.6373353 -1.3103393 -3.839244 4.322959 2.629655 -0.1842522 -0.23305984 0.26130396 7.0758595 -0.27988964 -3.515771 0.09896936 1.0645559 3.7687476 5.3053865 -4.839259 -1.1190282 3.3720858 -3.6735957 1.0470648 -0.33763283 -1.0796533 -3.9074526 2.4262502 -1.2006185 -1.2844878 3.3464994 2.6946313 5.0773673 -1.2278117 -5.3412566 1.5110716 -2.637081 -3.2488441 1.5290941 -1.4418769 4.745146 5.5484147 -2.3161929 1.8767506 -0.3219709 2.5706708 0.23244704 1.8189998 0.10602381 -2.5942826 7.411647 4.0066533 -6.095511 -5.472446 2.7441764 -1.3836595 -3.0464993 0.5937774 4.122867 1.8008101 -3.5541012 0.15786257 2.6707423 2.846998 4.054249 4.928968 0.37431604 -1.9531903 -1.1553065 1.1563168 1.1439089 1.7000906 2.1680882 -0.9105704 -2.6926634 -1.9077356 1.7476943 2.551935 -1.0098839 -2.9147906 1.8229188 0.92129457 0.9385717 0.9046337 -1.1742432 2.228432 2.4396927 -1.8988659 4.2151484 0.94398904 -4.586269 0.48444155 3.636362 -1.3562586 -1.7048055 1.6498319 -2.1744251 3.298425 -8.343503 -0.21459423 -1.3304137 1.2353308 -1.98596 2.279887 1.3978719 2.255432 -3.922824 -1.8984026 1.0687902 1.712864 2.778256 -0.62489086 -0.7145229 0.13448475 0.0708292 1.7610261 1.4650904 -0.9745362 -0.08861891 -1.7536798 1.9131693 -2.1403193 -3.2775738 1.1221211 3.810606 -0.23344065 -1.1923572 3.813901 -0.60709065 -0.9347692 4.0552826 -4.326859 -1.210012 0.23208329 1.9552138 -2.8532135 -1.7093654 -2.9014869 1.6006827 1.6318576 5.158566 -1.4167017 5.4586797 -0.69065636 -1.805664 -1.0070997 3.0890174 3.1569185 4.1116853 1.1668718 -1.6978676 -1.9640937 0.5210849 -3.9740276 -3.3797355 -1.8016546 -0.8669607 0.38539168 3.9987943 0.86248255 1.4409647 -0.11825985 2.981988 1.9708086 5.6214476 -0.37114376 2.0662737 -2.1165977 -0.6118968 -3.5833552 1.375252 1.5506158 5.1446095 0.32268393	N,N-dihydroxy-L-dihomomethionine is an N,N-dihydroxy-L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxydihomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-dihomomethioninate.
65617	1.7375023 1.4961183 -2.014172 -0.1708946 -1.8716077 -3.4189906 -1.3968174 0.42524546 2.003553 3.9171004 5.461941 -4.0027475 -2.378413 5.07892 1.950878 -2.1903129 5.6394553 -1.1166128 -6.111996 3.2966576 -3.4184175 -5.408035 -3.3625934 0.13106613 -2.391957 0.002174452 -0.043059938 6.3906536 -3.402189 -3.4019222 -1.0040094 0.37232944 -1.1949582 5.180952 4.0741396 1.3636528 -2.0009117 3.7424207 -3.6045492 -0.99768704 -1.8094116 1.7227414 7.1301866 -0.1656649 -2.9798355 -0.44162768 2.2111092 -1.1757667 -1.9717871 3.159085 2.4214692 -1.0508343 3.375445 1.6333487 -1.1539185 5.9259806 -2.1220798 3.4759412 -1.3950245 -1.4793386 4.3786182 -1.7192469 -1.5185673 5.03565 -3.9294906 -1.7712227 1.6193902 3.1229315 0.6678462 -0.61263967 -1.3843865 -0.55510926 -2.3348753 -0.7811581 2.1103318 -3.7211947 -1.1991205 6.4328556 4.2229743 5.2090693 0.174238 -1.6656731 -1.2296208 5.2331285 0.07891166 -2.76544 -1.3110249 -1.3023803 6.525398 -2.4962053 2.3455896 -0.85725284 -3.7048848 1.7800033 -1.0920703 3.3072119 1.738893 0.1235179 -3.3148735 0.5845697 -2.566003 -3.899079 -4.785717 1.8560824 3.0806413 2.7578797 -4.0944977 -5.0190763 -1.554285 4.35718 -7.8194447 2.2341995 2.5420344 -2.1598032 3.7999473 -1.7478963 0.59161514 -0.69191015 0.4395758 7.246791 2.6077209 1.8333361 -3.4240453 -3.1985922 5.431913 -4.5708437 6.043998 0.05825281 -0.9639784 5.059808 2.3289015 -0.61571974 -2.9712656 2.1266332 4.450755 0.4904189 4.5161552 1.5418166 3.8317118 4.752633 -4.163258 -0.46620086 0.17077774 1.1847156 2.8061507 -1.3186525 -6.1558156 3.8113341 -1.0072733 -1.1444174 -0.109252244 -2.8885093 -1.3328835 -0.3869425 1.4121704 -0.6844034 2.1817176 0.7369523 3.259998 -1.5989678 -2.1591115 0.6839391 -5.2155895 0.2016487 -4.221134 -0.68746936 5.4138513 1.2130733 -4.4740257 -2.6762185 2.1369214 3.0357537 1.1429541 0.3551747 -1.9511245 -0.29866552 1.7211087 5.467384 -1.6855425 0.93530476 -1.7788036 4.4492207 -4.176805 0.60950243 2.1984816 1.8707341 -1.7706822 1.8936099 1.9389449 1.3776207 4.3806553 4.267964 3.080027 -1.6916645 1.7676373 0.07785866 5.3322635 0.7585783 0.18188684 0.66401523 -0.22753173 -2.4744377 4.180515 5.353541 2.2232764 3.4067612 2.0042996 0.0145840645 1.9192035 3.8870392 -1.1920731 0.22169405 -2.5426097 -2.653965 2.6449206 0.54511094 0.22751224 -2.594935 -2.1432304 0.6070775 0.534902 -2.7585406 -3.2823625 0.47355232 -0.66215634 -5.548541 -0.45237845 1.9794331 1.1461256 2.9933002 0.41120148 2.7443302 1.410084 0.017307967 -0.36763763 1.8480252 2.7216358 0.3323415 -2.626927 -4.9827094 -1.7136472 -1.0995171 -3.0399501 1.249127 -4.085301 -0.5753137 2.4410977 1.6365366 -1.8978752 -2.778111 1.0565883 1.7758973 -0.5018461 -0.008543432 -2.0085306 1.938947 2.9091096 -2.1359065 0.8978356 -0.57443506 -1.4877999 -0.5725054 -2.0556703 1.6869543 -2.3976989 -4.1667824 1.4077907 -0.107820585 2.4298234 0.14179108 1.1099244 -1.9883806 -1.6610337 6.987567 4.7576704 -0.08224094 -0.41458187 -0.30325815 0.20930167 -4.6131063 -6.841484 -2.9839952 -1.2292004 2.0952275 3.711346 -4.77553 -2.7915597 0.97320884 7.714031 3.3825452 4.7356806 -3.1724312 8.102268 0.8123318 -2.5805545 -5.686759 0.9323194 -1.2873579 3.305512 3.479932	(S)-camphorsulfonic acid is the S enantiomer of camphorsulfonic acid. It is a conjugate acid of a (S)-camphorsulfonate. It is an enantiomer of a (R)-camphorsulfonic acid.
15762008	2.8894992 4.357884 -2.3887904 -3.8719141 -3.9434416 -4.0881433 -3.8816266 -0.4266322 0.32609415 3.079149 7.490014 -7.812869 -0.64020205 11.374233 2.886724 -0.20742509 8.428083 -0.84642947 -9.062686 4.1799245 -4.2247295 -7.211318 -3.9418933 -2.106671 -3.009583 0.3047984 -1.2609862 11.816866 -1.8024914 -4.3473363 1.1665294 -1.2785136 0.19299155 5.3422756 6.839185 2.941488 -0.7733136 2.6556091 -3.1169074 -0.15672575 -3.2150435 1.5734528 6.4275413 -6.573635 -1.7323667 -2.4490247 4.521875 -1.3628303 -0.5795032 4.9072356 4.9175773 -2.6359751 2.6735892 2.831336 -1.0443319 5.011063 -1.5632429 2.0475466 -2.3982534 -1.250782 1.7170384 -3.9666164 -2.0983534 6.9934216 -2.461747 -1.5767915 2.2761464 5.0505834 -1.1091822 -0.4301618 -2.2914026 2.0198092 -3.8789086 -2.3034632 2.4642844 -3.9511707 -1.8082827 9.272793 6.561287 7.037402 -0.3349713 -2.393369 -1.9628465 5.148798 1.6376246 -3.6883607 1.1658796 -3.6310918 11.282657 -4.3702755 1.1550579 -3.8588686 -3.6667094 0.5432765 0.34714252 6.731785 -1.0666814 4.0456696 -5.9059114 -0.24218704 -0.15499425 -9.72872 -6.373386 -0.20865607 4.452309 2.6503966 -3.923333 -6.071914 -2.4161859 4.7816744 -6.065051 -0.05964616 0.10218324 -1.7747651 7.2757983 -4.019733 1.1225017 -1.5466197 2.6640348 7.967831 2.4682724 1.7465466 -4.5536957 -0.97789186 7.954862 -8.7691345 7.4228525 4.264204 -1.8040215 5.7782116 3.9176092 0.09976897 -9.282046 0.92908174 8.459753 4.1773376 1.1620293 2.4576933 7.609442 7.334415 -6.2886333 -1.0715653 -0.95344234 3.7790976 2.6103816 -6.126052 -6.5201216 3.2577355 -4.3539186 0.18625963 -0.380418 -2.7740746 -10.979606 2.614962 0.8562844 -1.9460065 4.1113634 3.0447137 2.8297424 -5.322925 -1.6215242 1.3740014 -5.131038 -4.5881343 -3.9559803 -1.4653705 8.285528 2.410332 -3.2372527 -3.7813814 -1.028321 3.9755094 2.2378078 -0.36611843 -2.4277146 -3.1486638 -0.05496116 4.261492 -4.4143753 1.4798783 0.8749909 1.4185647 -6.4763565 -0.70418155 4.740665 -1.0010947 -4.92851 4.376071 -0.38520914 3.08951 6.977987 3.5236316 2.6770344 -4.4199815 -0.41595232 -0.62882906 6.016479 -1.4763068 0.3896288 0.53476214 3.6256416 -2.8982422 4.4556026 6.136027 2.1283422 3.1697285 3.3925982 -1.6634799 3.7806985 3.987827 -0.75864667 2.7963367 -2.8025541 -2.717809 3.2630503 0.63507354 0.12583894 0.47135597 0.14848629 1.285125 4.4144115 -7.1304703 -4.446386 -0.2925874 -3.5616431 -4.3942237 2.2028115 -0.56722987 1.049259 0.4571389 2.145267 3.910204 2.5128996 -3.429839 0.56660223 0.8211183 1.8821139 0.15877506 -0.18582195 -5.942279 -3.1315975 -2.3730907 -4.5258656 1.8808472 -3.2674193 -1.4552848 1.4262578 4.3339505 -1.9892526 -1.2949878 2.5169168 3.3214107 0.34557062 -0.53372335 -2.0181758 2.652834 4.1286826 -2.8506818 2.4195998 -1.3570404 -5.1643043 -0.8530786 -5.3490176 3.355586 -5.769094 -1.8033024 1.8727158 0.055404328 3.3888924 0.042660594 3.098215 -2.6222746 -2.2977533 10.604828 7.792531 -1.6461825 2.1635027 4.3271365 -2.19019 -4.9581747 -10.457294 -4.885155 -3.6171231 3.6831837 3.0492241 -4.921424 -5.237084 0.8177688 8.227919 2.0886238 2.9297025 0.08886363 11.096614 -0.5908071 -2.7380688 -9.635636 1.3637011 -2.1756802 1.4661452 5.329672	Triptobenzene A is an abietane diterpenoid with formula C20H28O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic terpene ketone, a tricyclic diterpenoid, a member of phenols and a primary alcohol.
71581208	3.2422812 6.720629 3.4284563 -16.23018 3.499785 -10.335054 -4.159378 11.4026165 -10.718474 5.3920264 9.499727 -18.59756 0.4424521 -6.622839 -4.481255 -7.660761 -5.5207415 8.51969 -16.832453 -1.3018085 -13.051493 -8.107531 -1.1732037 -26.000189 -4.23116 15.684555 2.1529365 15.104834 -11.034917 -10.319565 3.603894 -10.347609 -2.509331 11.777846 13.097566 11.883062 -11.709526 26.629227 -6.543833 14.63684 -4.512642 -18.979042 -1.4877546 -3.9928646 -20.046724 -1.6491909 -5.611715 7.8119826 -1.2150213 15.134915 13.288318 7.1734667 11.151613 10.574331 9.73618 -14.055298 5.298197 -1.5212018 1.1730938 -6.635142 -4.5375814 -21.92919 5.3649964 24.57577 11.047381 1.4299177 -0.21950921 -1.2867088 3.8668375 -3.6548467 -2.0765877 -2.2678077 -9.326419 11.130019 -5.4532585 0.08063279 -1.9196544 10.68528 2.2233312 3.6005878 -14.953239 -3.3995385 0.41649216 13.906172 5.6210485 -2.3420866 8.288369 6.454746 24.880716 -10.307092 4.260587 11.906098 9.432494 -2.282469 2.6643646 -0.03192541 1.1211182 1.4225318 8.139664 16.294151 10.417736 9.942086 -9.70057 -1.7547168 -15.219613 8.64043 1.2156119 5.958626 6.5191464 17.571945 -10.127315 9.818147 -15.501536 -3.0685287 3.4229653 -4.134761 -2.7322564 8.411246 11.159091 19.881435 21.22828 9.7457285 -15.426155 0.04047023 6.168141 -26.579447 13.774464 21.793554 2.3266492 10.105125 23.553719 -12.841276 -7.984071 8.869482 12.205206 -6.508462 7.832181 5.8353915 27.50812 -3.6803248 -14.502743 1.8617852 2.056891 10.823249 21.666052 -29.72029 -10.195825 20.692379 -16.230423 2.466087 6.2751684 -1.293093 -13.304726 7.476995 -10.333071 5.619263 11.181409 19.8233 27.71633 -1.0689948 -17.893158 3.3951848 -11.730315 -15.640861 13.798641 3.1495063 12.321772 16.732357 -8.240513 13.898148 6.3139076 17.890297 -3.1434014 0.8736478 -6.019136 -3.3416026 26.646494 12.791414 -27.45728 -29.050203 3.0270135 2.3012002 -8.892634 4.726625 14.671908 9.553442 -3.0628264 2.1120188 11.235146 19.967524 5.8020363 24.29049 -7.4875517 -2.562753 -1.2625087 2.2195327 0.781945 14.631825 10.581607 2.7017086 -12.563568 -1.6827706 7.2977824 7.938966 3.4635463 -16.535866 1.760524 1.2508446 0.32728273 1.1198652 -6.3804226 -3.097938 8.695555 -17.005692 -0.9728448 -0.22080198 -15.253194 -2.0328798 16.319355 -7.587938 -6.641954 10.321424 -9.270082 8.732719 -35.05672 3.8887246 -9.592653 1.6736898 -14.765169 16.83273 -0.81590366 3.4315438 -13.189411 -8.37469 2.932756 -0.2664841 20.588734 2.3004813 -8.1516485 3.3164082 -2.5054305 -6.351679 7.272326 -5.2743363 8.830766 7.6989794 4.139494 -6.2916493 -8.571307 14.066601 12.104738 -1.6093805 -2.0414362 5.6738033 1.94991 -7.239333 11.322459 -14.247151 -13.223042 -6.653636 2.9415717 -11.24334 -0.9719701 -6.8073845 11.062509 0.22736089 1.6066244 -12.067624 15.531929 -6.962508 -9.890048 -8.707494 0.61135983 4.327517 3.5765564 20.701319 -7.818932 -7.8006873 13.324083 -8.551951 -11.486818 -1.5700985 -5.377636 -4.055016 18.643978 7.3003387 1.3989486 0.7750151 13.5435 10.813017 17.242159 4.7526503 12.613063 -2.235459 4.932942 -16.822987 10.047746 -0.95632815 8.775378 10.516903	N-hexacosanoyl-15-methylhexadecasphinganine is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphinganine and a N-(very-long-chain fatty acyl)-sphingoid base.
54797	2.613069 8.480416 -0.16276899 -5.9277806 -0.58388704 -13.6251 -8.104606 2.6870904 -7.441274 5.8326993 6.5156183 -6.0122247 1.1754382 1.6153828 2.4195757 -3.13538 2.5619302 1.6116354 -6.4562483 8.179393 -7.9438066 -1.7867696 -5.768523 -10.689401 -1.5058509 1.4445078 1.7349179 10.07071 -3.477821 -6.987029 -3.9484394 -3.197158 1.090021 7.0161343 3.2145612 3.942058 2.486773 3.1918676 0.241022 4.8088303 -5.473649 1.9382968 6.9608192 2.797947 -6.5132265 -2.5914369 7.3151937 -3.71878 -3.02684 2.9817207 10.467658 -1.1939039 3.1379502 2.6780653 0.15836278 -2.308228 -0.42693567 -4.3109546 -6.18643 0.6915838 -0.3553594 -3.4159825 0.07097703 6.894044 -4.699377 3.5794833 -2.5126579 1.5834684 -3.1506057 2.8869827 -0.18922052 7.9045787 -5.5385265 -0.549293 -2.9886658 -3.1129525 -7.154254 2.9865108 2.0796363 7.104937 -2.0670621 -3.607582 0.7701016 4.663839 -1.0469329 -6.6190042 1.0914117 -1.9581753 7.360924 -0.91095597 -0.92198133 -3.6398125 -1.7485993 6.3997736 -2.391843 1.7381331 -2.7604613 -1.9965831 -8.21331 -2.0391667 -1.9856372 -2.6499503 -5.0002375 -2.6359599 3.0728016 -0.20282088 -3.0176325 -6.256691 -2.2146454 6.825089 -1.6286783 -7.0549984 -5.486763 -0.05241044 6.2429905 -7.2410345 4.9277062 4.02166 3.6728995 6.2867475 0.8338122 -1.2495986 -4.4825253 -1.6251699 8.797501 -8.887996 11.069389 6.4551187 0.97190374 0.49659982 9.201283 1.550806 -10.518071 7.546072 6.426985 3.238355 -2.1118019 -2.8852344 3.2125373 5.634074 -1.2675365 0.041804958 2.0951219 6.800594 13.131659 -7.164997 -2.2883832 5.675191 -5.5294166 3.6528325 8.041418 -4.7661285 -9.753425 0.15019405 -1.2539619 -2.004842 2.9990578 0.69116646 3.300348 -8.733902 -8.619602 -1.0649798 -6.025101 -5.3796854 0.3294723 -7.263018 15.582933 6.829656 -7.39977 -3.815208 -4.6614823 -1.8520014 6.806471 1.8233138 3.9040408 -5.617856 6.770295 5.465479 -8.748456 -4.216819 10.999892 0.74982214 -6.516815 0.39733332 4.5032234 1.3167815 -9.40352 1.1183959 -1.6083694 3.6859913 10.844658 0.41769376 0.1546883 -5.607172 -9.0892935 -1.2153419 4.100819 0.66983306 1.1610415 -0.3361264 -0.36818764 -10.687017 2.0981479 6.584235 -0.17853825 1.0880929 5.803679 -0.7370903 6.9569583 6.0358987 0.43173158 4.7215977 0.88324124 1.807515 6.4668617 4.196655 -6.416308 -0.9511865 -0.60026073 -2.5739574 5.023192 -5.589264 -6.4331098 -2.6582775 -11.574062 0.56435794 3.0967262 -0.82644254 -2.7344303 0.7690115 3.3744323 8.610081 -0.6889901 -2.2752566 1.0127351 2.3910785 0.018449321 -0.1645295 0.8823403 -0.9308932 1.9106083 -4.2464323 -4.622044 -0.18970099 -3.4356391 -6.1611195 3.8954968 -0.22214629 -8.797895 1.6725763 7.377873 8.5169 3.1374798 -2.7919533 -4.038373 2.6146588 7.148924 -7.1852474 0.9586413 -4.958921 -1.9796028 -3.4308703 -8.064164 -0.2882918 -5.537749 -1.6411583 0.30607015 2.5878851 6.0840716 3.8347983 0.92512447 -2.5623345 5.987051 11.829968 12.442498 -6.3192754 3.6701062 1.5651914 -5.62899 -3.905107 -7.993731 -6.045269 -4.799955 5.2658076 3.4904077 -1.7713482 3.902141 -1.3779793 5.1936765 -1.4892918 8.155862 2.24817 7.7211943 -4.017876 0.5608319 -8.258247 1.8144785 -0.73621 3.7826993 4.1208353	Zofenopril(1-) is a monocarboxylic acid anion that is the conjugate base of zofenopril, obtained by deprotonation of the carboxy group. It is a conjugate base of a zofenopril.
5494441	-1.7202168 3.9575732 -0.049612015 -4.922999 -2.676144 -7.3510227 -1.1752063 1.7762552 -1.6844151 0.4654388 2.7269187 -6.721696 0.011096656 -0.15859577 -1.0546923 -0.882625 0.28868997 -0.7535521 -9.666301 3.3458765 -4.7898726 -4.7226343 1.5181797 -5.2639337 -2.7937236 -1.0205715 0.9927303 8.262295 -2.6929007 -5.5357914 1.6199622 -4.267082 -3.52706 4.7013526 6.0846944 4.40489 -2.479122 5.909461 -1.015862 4.8357987 -3.20615 0.14333314 -1.9115608 -3.9010286 -7.5433393 -1.8745357 1.13276 1.6423237 0.48489445 6.7895064 5.9918942 1.9489877 2.5382135 1.8596866 2.829355 -1.2961633 3.3261511 0.352696 -1.0531019 -3.2341294 -0.7094375 -6.243573 3.4789836 6.5975227 -3.4878063 2.0636942 5.077557 2.3329256 2.4421535 0.18463409 0.48460037 5.5190196 -7.023057 2.449951 -3.093718 -1.288113 -4.821726 3.4869137 1.8378228 5.646857 -5.5617986 -1.3701203 -3.3111746 3.9264028 3.759728 -4.916606 0.22906679 2.612254 7.550596 -2.5180783 -1.8727041 -0.58041143 0.57477415 3.2615333 -1.086177 2.7659597 1.3627597 -0.3888588 -0.42657676 -0.4319567 3.2450297 -1.8056848 -3.5042896 -3.5401647 -3.5672781 -1.3377706 -3.532508 -0.8934067 -2.390744 4.0471854 -3.502627 -3.467128 -5.899859 0.41902557 0.4665697 0.6545956 -0.05528927 4.3429694 1.0469732 3.082271 2.693223 0.4352733 -1.9603095 -0.8691251 0.29801375 -6.5596128 8.790955 8.351558 -2.6740339 1.5549008 6.5452304 -0.9861345 -6.0463257 3.830029 4.5582433 -1.3842682 -1.8856573 2.774246 10.2101555 1.9723927 -3.9969707 -1.2024615 -4.78532 1.8383195 6.6560426 -9.586939 -0.9040994 4.0924373 -2.744291 0.6689842 1.0591146 -1.1556628 -7.6461625 2.5822077 0.34931135 1.1125861 5.3507223 5.270088 7.097416 -3.2228272 -6.8901114 0.5532969 -1.3980385 -5.477775 -0.107886195 -3.1633527 8.118279 4.5950418 -2.6985884 2.556897 0.55674756 6.0386786 1.5046494 2.5962152 -1.7903646 -1.4288329 7.2386637 5.227837 -6.0101867 -7.6380696 1.7966785 -1.9338784 -4.7031016 1.5493743 3.372038 2.0718236 -4.5393867 3.0058117 3.154381 4.899829 5.10202 8.496966 2.2677176 -1.7117512 0.18297295 -1.5465591 4.3629026 2.806548 2.087128 0.26929158 -4.3568606 0.89619017 2.085366 4.2484403 0.5918786 -0.46030682 2.5873966 -5.342625e-05 2.7580085 2.7582896 0.14960033 -2.2240686 -0.2912373 -1.2259034 -0.57113343 0.86959636 -2.7737823 -1.0324899 4.8130326 0.24640545 -1.6924545 4.021885 -3.3281057 4.5936503 -7.9707503 2.0543776 -3.1468384 4.065566 -4.5734606 3.1628082 4.34088 4.071256 -4.0300508 -4.2157702 4.352315 0.82521904 6.039594 -0.400486 -4.0471616 -1.5516543 -0.9490385 3.38512 2.1436954 -1.217841 3.3097813 -1.0024996 -1.8133947 -0.21915872 -4.015906 -0.81590426 5.399302 1.0620774 -2.4164286 0.29205215 -0.23979859 -0.61166084 4.652493 -2.046966 0.61898816 1.8979324 2.1448555 -3.8608713 0.8098856 -1.1984476 2.9805057 3.2887824 1.751356 -0.54042745 2.7308722 -2.4660945 -0.4183887 -2.1499782 1.1770396 3.1518915 5.94542 3.4355247 -1.1181352 -3.4261622 0.10415208 -2.5195525 -4.4736924 1.351736 0.3653443 2.250693 3.5167274 2.1068275 0.41550723 -2.4714975 2.2541752 -1.7352061 5.8626046 0.054230765 5.4742846 -6.967437 -0.76286983 -9.732857 -1.6065881 -0.589704 1.9465442 2.926522	(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid is a diester resulting from the formal sequential esterification of the hydroxy group of one molecule of (3R)-3-hydroxybutyric acid with the carboxy group of a second, followed by the esterification of the hydroxy group of the product with the carboxy group of a third molecule of (3R)-3-hydroxybutyric acid. Isolated from the Japanese inedible mushroom Hypoxylon truncatum and also the sponge-derived actinomycete Micromonospora sp. RV43. It has a role as a fungal metabolite. It is a diester and a (3R)-3-hydroxybutanoic acid oligomer. It is a conjugate acid of a (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoate.
42638973	4.371424 1.3173401 0.046384916 -1.3943408 -4.2622046 -0.8999422 -4.154372 0.1341387 1.0773159 7.0825343 3.9161367 -1.8791753 0.20972818 9.389737 2.7011802 0.53031415 10.58279 -0.973479 -5.544654 3.338006 -4.1645794 -5.675082 -5.259448 -2.8401368 -6.0123363 0.93429327 1.1009936 11.2696 -1.7769153 -3.1983318 1.1717155 1.4613233 0.4650938 5.1796885 6.9200892 0.8021758 2.4152853 3.2279027 -4.3009405 1.027341 -3.8095517 0.83436275 9.217859 -1.9616729 -0.09790398 -1.5939121 3.7315235 -1.9903858 -1.7511694 4.2423635 3.9995282 -3.3122869 4.3600874 -1.6125574 1.2853434 6.757037 -0.1774148 3.4582717 -0.7929129 -0.843013 4.8658557 -5.9705873 -0.69538945 8.018368 -0.7009148 -2.6440845 0.77379656 1.199476 1.2711635 -1.2998017 -2.5427341 2.4276464 -2.894294 0.46186468 3.3679361 -1.7213058 -0.15927804 5.8809977 3.2052383 1.5616039 -2.16707 -0.5660974 1.885887 4.7101727 1.9293493 -4.1430454 4.4364033 -2.4523773 9.1367035 -3.0385327 1.7585391 -1.440372 -1.2617117 1.5735714 -0.3687324 4.042444 -0.40018162 2.9560218 -2.2519364 0.15004012 1.3340411 -4.8110075 -3.2870069 0.49774027 2.5802763 2.2623878 -4.802602 -2.00513 -0.36989826 5.3990846 -5.432158 1.0172164 0.7740339 -2.7035596 3.5457523 -3.5465045 -0.3772186 -0.7134671 3.1874914 5.3414955 0.97962767 2.667545 -1.8372791 -1.3041527 3.231396 -7.1839304 5.0946517 2.4749184 -1.7176144 8.110162 1.6667004 0.84788364 -7.5940423 1.2611046 5.908158 2.8473125 2.7339537 3.2817013 6.760354 4.581291 -6.329616 0.0072832927 1.9632834 3.9528086 1.4922143 -6.717623 -4.464244 4.0915823 -4.6292276 1.9678738 -2.2930365 -3.1331763 -5.470118 3.3077307 1.6645862 -0.4825006 2.4921556 4.3480377 4.9265466 -2.1500635 -2.4538538 1.7160298 -5.6089664 -3.4425697 -7.052538 0.70857155 5.1911907 2.2212753 -2.8612316 -2.2567163 1.872586 3.8788595 0.5569882 0.39937416 -1.3721354 -2.3673127 0.23225605 6.1217356 -1.9357933 2.7388 -0.24461512 1.3278201 -3.9426935 0.46536076 3.0634177 -1.6865627 -0.9182838 1.0741718 -0.36168155 1.0290649 3.9776235 2.8605673 2.8731437 -2.8184667 3.010097 2.904701 2.6603494 -3.0706828 1.3688884 2.9411438 2.5169234 -0.60798377 4.2062697 4.504779 0.5736532 3.004591 1.3973061 -1.1172422 1.6552079 3.805532 2.3539143 0.23818971 -3.723125 -2.920674 0.8527667 1.8013892 -0.08725487 -0.38595253 0.9834506 1.4317403 3.9229136 -3.9208438 -2.3052177 0.2047916 -0.7173395 -6.3651586 -1.2983301 1.3622882 2.1247063 2.1682355 -0.43296415 -0.055112153 4.2688637 -1.3491396 1.1282754 2.1114557 1.8751934 0.779176 -0.1438399 -6.306815 -2.8185909 -0.5726123 -2.1882963 0.13731612 -2.3263092 0.9106041 0.087354526 3.2648861 -1.9006603 -2.6900003 1.1926178 4.3197317 1.558531 2.2387059 -1.0080148 2.8671453 2.6260514 -4.0905137 0.99820876 0.8408525 -5.7120996 3.1478097 -3.7466037 -1.3490492 -4.34013 -3.9884531 1.636744 -1.3120675 3.1521828 0.1864603 -0.25602502 -0.6886671 -2.85608 5.541003 4.9665003 -3.2125084 -2.8311093 0.99859565 -2.020594 -3.0344417 -7.973789 -1.8882781 -3.5487244 0.069578126 1.1674408 -6.0264955 -7.320441 -1.2546631 6.0897098 4.305168 2.4121315 0.26823306 9.602662 0.7330446 -2.6551216 -8.666078 1.2330245 0.53408265 1.3361306 3.1853838	Schisanwilsonene A is a sesquiterpenoid isolated from Schisandra wilsoniana and has been shown to exhibit anti-HBV activity. It has a role as a metabolite and an anti-HBV agent. It is a sesquiterpenoid, a diol, a primary alcohol and a tertiary alcohol.
70697805	8.828862 13.436914 -0.47932643 -7.088441 -8.508705 -19.890589 -10.426557 -1.4121408 6.0418415 15.108295 16.763971 -8.30422 -3.847979 22.044813 9.697998 -0.68911535 19.530306 -6.054733 -29.793749 17.825722 -9.399065 -21.22461 -16.02609 -2.189381 -18.072163 -0.29943925 -0.24931547 26.03865 -1.4716972 -12.958711 2.6549244 -1.0983962 -1.8206303 12.349889 24.058298 -0.05462408 -3.0427222 15.287444 -6.0212455 -2.8793468 -13.344482 13.6267185 13.481746 -6.5398245 0.30944535 -7.0420623 3.9767687 -3.20999 -3.3874502 15.129135 13.985768 -14.3121805 9.802236 -1.6661544 10.986205 10.618439 -10.232046 12.242031 -10.432279 0.01232475 11.2994795 -8.139357 -6.556953 25.99627 -9.619911 -3.4120789 3.8512454 7.251629 5.3136163 -7.232792 -7.9799485 4.7242618 -17.861584 4.852596 4.751577 -7.149718 -18.694035 23.189917 6.939546 15.573381 -12.207705 -5.732784 -0.37840447 12.589048 2.6084218 -13.467584 5.9518533 -9.3144245 24.17189 -9.002194 1.8924598 -1.6371942 -4.1052003 6.0427117 -5.6317506 5.715633 3.1211874 1.7435836 -5.555385 -7.4153748 6.5835266 -16.46563 -16.90521 -1.1888976 13.349818 10.949386 -6.587717 -22.288824 -6.763417 14.846948 -13.18336 4.2472878 2.4818087 -3.9466994 21.645418 -10.994214 -0.02981554 3.6987479 11.054796 11.611359 7.0449634 5.4171224 -11.050171 -3.9242978 18.600445 -31.296318 23.457266 8.793147 -12.236152 13.687492 3.7839403 2.8625712 -25.216736 16.468634 23.782679 9.459773 7.403119 -0.64819366 16.456787 20.921856 -8.87158 0.8950907 -2.6529279 4.2964563 15.395423 -14.91727 -13.164444 15.557731 -12.816899 1.7142521 2.533372 0.5125499 -17.921625 4.336772 3.1282568 4.6219196 14.905349 10.905104 17.89552 -11.493041 -20.833294 1.6232644 -12.492574 -3.5265925 -6.138954 -2.2910886 31.748209 13.738767 -20.784132 -5.9563594 9.010007 14.849598 4.8882017 3.1369684 -4.419169 -3.1999986 9.181959 15.820083 -6.076137 2.6226187 -7.192942 6.4204063 -18.837948 -0.8121754 6.1867285 -4.4224944 -11.096609 -0.5209511 0.91982454 0.4399024 12.361256 7.6930037 5.7806034 -3.9407709 6.874226 3.6860914 14.223015 -3.4624715 3.3460898 9.127715 5.0846705 -2.3546538 10.310058 19.289001 12.077492 6.029802 5.9465814 -0.9752454 6.9480743 13.167757 1.2163805 -3.1203911 -10.498939 -12.277749 1.5373228 6.841337 2.1539307 -2.767335 0.43029052 -0.03515126 5.297198 -8.654909 -6.536955 3.9606068 -5.592363 -13.184012 -7.596285 4.460173 7.528589 7.4003167 5.4940543 6.407639 8.326069 -3.664726 -1.5519049 5.11844 5.3967004 -2.3719754 -13.213914 -16.193228 -7.3972783 -2.5101173 -6.2227554 1.8503615 -3.009168 -3.0585334 -1.0445039 0.6913907 -6.854834 -9.919713 3.6450768 5.8326063 -2.5776293 2.0644658 2.4977953 11.322468 4.8669643 -13.743662 2.870279 2.613551 -15.353248 -2.3457344 -11.190551 -1.9397616 -7.350609 -7.529498 3.360685 0.54498076 10.115198 -2.2473395 2.564144 -6.623629 -1.1392603 12.513436 18.203636 0.07817213 -0.33198208 0.25193697 0.98494434 -3.17533 -17.093628 -9.958308 -4.890304 10.157462 3.7469897 -15.664655 -10.5233965 -4.341309 16.727978 6.2706904 4.4933043 -7.1782517 27.294195 0.3064112 -3.866445 -22.605658 -0.5241362 -4.8922153 6.738032 12.5945215	Kidjoranin-3-O-alpha-diginopyranosyl-(1->4)-beta-cymaropyranoside is a steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a cinnamate ester, a steroid ester, a deoxy oligosaccharide derivative, a methyl ketone, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
7080	-3.5916693 3.3972094 -1.7597547 -1.8521243 1.4087106 -7.725071 -7.407844 3.9375596 -4.843122 3.2415078 5.4781957 -5.881445 1.3415877 6.34861 6.3913555 -1.4145076 2.395359 1.1784039 -8.144326 3.3144996 -5.538452 -0.7465138 3.1340303 -5.042969 3.122973 -0.348219 -3.735701 6.6002426 -3.0665753 -4.6782384 -2.1137612 -2.6005037 3.5479612 2.4188073 -2.975817 3.5924642 2.647174 0.9934817 0.6349721 0.9297191 -2.9440327 3.1579854 2.2626815 -4.834675 -0.24161705 -2.142022 9.963002 -4.7209 -1.2100488 2.6500309 5.601181 -0.24363889 3.0201988 1.9303753 -3.2773933 -1.1994218 -6.1338925 -4.6073976 -5.3445077 1.0743572 -2.0888033 0.53742105 -0.9807578 0.06055364 -2.0295277 0.48214614 -1.799573 0.11730455 -1.5787375 2.4777741 0.5509012 3.2606168 -0.54997677 1.3303497 -2.588297 -0.5745894 -3.5280144 6.5676064 5.8062024 7.137319 4.204775 -1.6751515 1.8752037 -2.1277711 -2.3459196 -0.2755651 1.2381567 -3.3418357 6.511917 -2.242323 -1.5312347 -8.26388 -2.1945167 0.63323545 1.370905 1.0495046 -0.8550346 0.5412247 -7.5459476 0.7652665 -6.3799467 -4.123977 -2.8710375 -1.3405856 2.5584052 0.08031081 1.1514018 -7.0081124 2.922333 -0.65067935 -2.5798314 -3.5260606 -3.492424 -1.7628218 7.5443597 -3.3238797 2.9661047 -0.17370528 0.82496274 6.1896133 0.88867176 -1.5072478 -4.4118323 -1.8022449 9.364195 -5.8318524 2.0087638 7.4324617 0.055616476 -0.044284247 4.041089 1.5042199 -6.53403 -1.9866416 6.414111 4.3682933 -3.9324393 -7.3594575 -2.5476904 5.8216753 -3.0627742 -0.57963 -0.93620867 4.539694 9.414975 -3.5942752 -0.8656678 -0.6613245 -6.624701 2.0111074 11.285052 -6.508776 -12.930505 2.1264803 -2.930615 0.642563 1.4629294 -2.2137566 -1.0731139 -8.84666 1.0967214 -2.565487 -3.8533783 -2.2919266 6.652501 -2.5440154 7.4844236 2.5974984 -2.1042576 -4.9727983 -0.91562563 -3.9664936 5.47054 -1.0342523 5.3505535 -4.448347 3.3302577 -1.7472241 -6.7616205 0.21631393 9.409137 -0.11235908 -5.8859434 -1.2697473 4.614715 1.599038 -8.386492 2.7937162 -4.6441517 0.4566964 8.583635 -4.6145096 -1.0958788 -1.8351668 -6.7298803 -3.6261177 3.8480344 0.043205064 -3.0800967 -2.6077642 3.1251898 -11.2909565 2.7557056 2.3441029 -0.7071729 2.561442 0.8270234 -2.9340334 6.8316193 4.191753 -1.1521404 8.084779 0.6302627 2.2374148 5.8290296 2.0939775 -1.9632204 3.9143882 -2.171461 -3.0128047 3.4620192 -9.750125 -7.7359047 -6.2444253 -6.5207844 1.3477107 6.925869 -1.8493996 2.4301546 -4.5433865 2.9949732 11.30897 3.1477158 -3.0934029 -4.072582 -0.41002762 -3.30508 2.302122 4.2191615 -1.5671506 0.16208947 -5.786624 -4.244093 -0.08005357 -2.0918994 -1.5029651 4.1107435 0.3348043 -6.650368 3.0719838 1.8382716 7.03102 6.1332784 -2.5482242 -5.8644667 1.0545688 3.8594813 -2.5510116 0.9568039 -7.7786984 -1.6562294 -2.658529 -5.3368816 5.6450152 -7.588719 -0.7073392 -3.7770517 0.5089519 0.5041543 6.3473415 2.831448 -2.9983153 1.9854937 9.860315 11.14204 -4.2781167 3.869713 7.203687 0.77988726 -0.9343571 -7.0589576 -8.680809 -4.2988973 8.691667 3.7429593 -3.5203595 5.541304 -2.2331362 5.2293687 -0.77365285 1.4193571 1.4992411 5.454934 -2.2933893 2.7139335 -3.3969777 0.97880185 -0.4223885 1.0169889 3.5405552	Tetracene is an acene that consists of four ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of tetracenes.
439316	-1.1158159 4.49004 -4.268746 -1.2290297 -2.2524273 -5.140538 -3.6132994 1.9257789 -1.2693367 3.502356 2.8684292 -5.7550945 0.83860296 5.39997 1.4133577 -2.2759833 0.7672195 0.6969485 -8.05591 3.195023 -4.055308 -5.4647527 -3.0066803 -1.6879723 -0.12041939 0.6419159 -0.8662264 3.525489 -1.4140675 -4.9120874 -1.3063077 -2.3244436 1.9766238 3.3338976 1.4902928 3.3670688 -1.0231744 1.9927666 0.9238142 2.3255901 -0.44679418 0.45877165 1.8846409 -3.0445669 -2.7743697 -0.868454 0.7653096 -0.60703754 -2.4694445 2.7823973 4.4032774 0.45854008 1.5608963 3.070942 0.13511102 0.4973067 0.18771663 -2.6544352 -1.022615 -1.932287 0.7195349 -1.7637655 -0.09978828 0.90908 -2.4310203 2.4715707 2.341516 3.5576737 -1.0294008 1.569939 1.721703 2.8951132 -2.5939503 -0.17312041 -0.73027813 -1.9546057 -1.2791638 2.962051 1.7993597 4.6920714 -1.613788 -2.911614 0.9196006 2.4324522 1.545117 -2.2040472 0.9456435 0.31623718 4.2602353 -1.8739467 -0.5265484 -0.59305245 0.14220266 0.3949811 -1.2778084 2.4494054 0.55114156 -0.53035057 -4.1897182 -1.2144549 -1.2693774 -1.543873 -4.3572392 -2.858469 2.468452 -1.7737336 0.43265125 -1.7228322 -1.1695987 0.8379281 -2.813093 -3.3687015 -3.1338518 -0.4022032 1.6526128 0.47131288 1.9627628 0.0088835955 2.2264326 2.5263913 1.0388145 -1.3337569 -4.531752 -1.107746 2.6777616 -2.8274984 4.4911737 4.07397 -0.79973286 0.42274627 5.746664 1.7712433 -2.6261213 -0.3086108 5.171934 1.5380536 0.3277965 0.8402743 3.3148704 2.5514631 -0.61096674 -0.03081718 -0.4814124 3.4553158 5.1627684 -3.1377409 -2.50297 0.3694711 -1.7564293 -0.07965208 3.3175948 -3.3383708 -7.0393806 0.72053605 -1.70926 0.040430546 4.745164 1.6501224 0.35589677 -1.6873106 -0.8660064 2.1924293 -2.061649 -3.3933682 2.8020666 -4.1475677 5.6073394 1.1990672 -3.1721265 -1.4003137 -1.0981318 1.7581872 2.6926067 -1.1307852 0.84576 -2.1181543 4.9343133 1.122402 -2.8467066 -1.5896636 3.310382 -0.022261944 -5.824681 -2.2473853 2.8248348 0.6562221 -5.2375197 3.2120035 1.2896187 1.2296342 3.9881947 2.8794918 2.278245 -2.1110003 -2.8148413 0.7049757 2.9832723 1.3742644 0.11954917 -1.7952646 -3.3827 -5.387759 -0.50349355 1.0579755 0.04753021 2.3478966 1.9609504 -2.5071118 3.3112893 1.3301278 0.2629942 5.035482 1.8210133 0.49701506 2.7782054 -0.5609188 -3.7911687 0.4809425 1.0726815 -1.7164236 0.085212186 -2.388035 -1.9785626 1.5798954 -5.145781 -0.9559892 1.4660611 -0.7485686 -1.2285435 -1.2137942 0.8060914 5.5401406 1.028064 -4.2760625 0.8342465 0.8813346 1.7239548 -1.460308 0.19334263 -3.3159623 -1.7994616 -1.8325369 -2.7702198 0.6092993 -1.4205267 -3.7189384 1.3621055 -0.5833769 -3.1803303 -0.84217155 3.5729547 2.878246 -1.3527628 1.5521715 -1.6234567 -0.3509536 4.3270707 -2.0124385 1.3245336 -1.365154 -0.9190315 -3.5069427 -2.3504236 2.4136112 -1.9641843 -0.33769432 3.0461383 -0.64403045 0.8005729 0.53991574 -0.031216785 0.7161736 -0.3747167 3.892993 4.6043906 -1.0177578 1.6535933 1.8856598 0.21344912 -2.6991665 -4.8064017 -2.77188 -0.66461617 3.5951874 4.949589 -1.9989624 -0.34451345 2.3749263 2.7510564 0.30572906 1.6002892 0.780424 3.9688132 -1.4024689 -0.32744062 -2.1347532 3.904443 -0.5154247 -0.13125819 3.6367764	L-dopaquinone is an L-phenylalanine derivative in which the phenyl group of L-phenylalanine is replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has a role as a human metabolite and a mouse metabolite. It is a L-phenylalanine derivative and a member of 1,2-benzoquinones. It is a tautomer of a L-dopaquinone zwitterion.
23111554	-1.6748224 2.6027007 0.65383255 -2.4048963 -2.3349328 -4.8304095 -0.19500577 0.5073975 0.060026973 0.31631386 2.010762 -2.5575867 0.13379404 -0.373793 -0.63672626 -0.39572054 0.57250774 -0.054307133 -4.8250594 2.2398283 -2.0519366 -2.3446012 -0.40869725 -2.9425552 -1.9339353 -0.68830246 0.78535354 3.17646 -1.3383603 -2.5047286 0.019222468 -2.0061502 -0.22937734 2.7849946 2.8719072 2.926693 -0.68889564 2.4948866 0.37551385 2.663866 -1.7812923 0.80921334 -1.025508 -2.0435438 -3.154469 -0.13296562 0.5017055 1.5555409 -0.5287508 3.3861182 2.9994051 0.9102265 0.3490705 1.0942093 2.2710924 -0.26439437 0.5818357 0.68452626 -0.5966505 -1.3671947 -0.99397385 -2.2807093 1.2828315 3.1054363 -2.346786 1.912658 2.2186737 0.7612102 1.5158734 0.31854045 0.55690444 3.1076174 -2.7617657 0.56563157 -1.6439419 -0.96867764 -3.0406628 1.5786489 0.05061513 2.146819 -1.919114 -1.3056855 -1.3468645 1.2618501 1.4225074 -1.7665702 0.010053724 1.9669552 3.1262436 -0.63673425 -0.35738805 -0.8715457 0.42986903 2.3357573 -0.4131669 1.0357387 1.7641253 -0.17157842 -1.033312 -0.41092628 1.7732887 -0.110204086 -2.379578 -1.69048 -1.6641424 -0.70948863 -1.8485872 -0.042721584 -0.9163577 2.077241 -0.70919275 -2.2027307 -1.5292569 -0.41832876 0.6586107 -0.3417881 -0.35736766 2.0652146 0.7051454 1.9125259 1.0501082 0.35066065 -1.791521 -1.0272828 0.7041304 -2.7281888 4.4197717 3.8748763 -0.8159093 1.3977207 2.2838492 0.6118401 -3.968135 2.8876326 3.6787724 1.0023426 -0.24900469 0.53338087 6.0621943 1.5917282 -2.042689 -0.34465867 -0.9496523 1.1338571 4.7080765 -5.3781357 -1.770371 2.6514773 -1.6307229 0.76184297 0.7089547 -0.33004767 -3.5727954 0.87353486 1.288073 0.6980665 3.7677674 2.1639643 3.6511993 -1.2922271 -3.6584628 0.36666912 -1.0460695 -2.6171758 -0.7032681 -2.031099 5.8093243 2.1603746 -3.1079013 0.67890596 0.698012 2.5990343 1.2876532 0.44890597 -0.9862723 -1.2354851 4.876102 3.6430116 -2.736911 -2.9639535 0.8373679 -1.3907182 -3.2968981 1.8490603 1.5091469 0.846343 -1.3927794 1.120371 1.1503114 1.0550634 2.5735433 3.420308 2.1152823 -1.2991711 -0.15494725 -0.40041384 2.9678376 1.2699245 0.19057047 -0.027212873 -2.502696 0.58244264 1.2865132 2.9866939 0.15301456 -0.056865618 1.8765363 0.47869417 1.6330394 2.417747 0.26069295 -0.89538574 -0.7627218 -1.0092012 0.9998595 0.6253935 -2.2259207 0.13079661 3.5541887 0.40365845 -1.0760809 1.5932616 -2.688702 2.380289 -3.6729848 0.44925427 -1.5799617 2.5156205 -1.901725 1.4016964 1.5794889 2.292123 -2.4156022 -1.2455689 0.8673347 0.1564956 2.1149218 -0.37163174 -2.8804572 -0.6104177 -0.4505567 1.2073298 -0.15633665 -0.2671895 0.96719986 -1.4973816 -0.6862539 -0.10505012 -1.8581898 0.24510367 2.953098 0.6458352 -1.1606687 0.12282306 -0.14018182 -0.23084289 1.2925376 -1.5623497 0.3973003 1.0880466 -0.2136315 -2.1978333 0.518384 -0.55192554 0.75750464 0.30094424 1.7070589 0.40110976 1.3400923 -2.5801823 0.073185295 -0.48214054 0.68509746 2.0185115 3.6655786 2.3352737 -1.0424007 -1.8075712 -0.06750539 -0.2600311 -2.454719 0.5393087 -0.29548186 0.69889086 2.2158637 0.023773283 -0.137057 -1.1841642 1.7612603 0.23852733 3.4816198 -1.2325639 3.3667626 -2.6972995 -0.34183758 -3.7416477 -0.6282538 -0.77309763 2.4596992 1.7469529	Poly(D,L-lactic acid-co-glycolic acid) is a copolymer composed of 2-hydroxypropanoyl and 2-hydroxyacetyl units. It is a copolymer macromolecule and a polyester macromolecule.
25201625	-1.8647894 10.390654 1.6122066 -3.8307009 4.251419 -14.287149 -7.742101 6.2197223 3.8715138 5.906009 4.9662285 -10.049531 -4.5061584 11.107655 6.334109 -3.0578172 3.0499036 -2.9788525 -19.107573 7.0532165 -9.074641 -6.699963 -10.942036 -6.4941373 -6.3002725 1.1067839 -0.6597817 6.9179688 0.8643829 -7.6797824 2.2830849 0.5080931 3.7395968 3.639496 9.516262 2.3276014 1.9449035 6.712802 3.6010346 -2.4835 -7.824663 1.3254992 -0.5802462 -1.257215 -6.2791314 -1.968628 5.0688353 1.6418781 -0.28348234 10.692287 8.588788 -1.5411001 6.9399667 3.883264 5.747875 -2.8742206 -1.9356297 -1.5507052 -5.4617896 -3.1247938 0.9741572 -3.9863029 2.924213 1.8200792 -4.3349643 0.42714053 0.2153448 2.1347702 -1.735542 0.36838374 -1.1417449 2.488244 -7.094752 2.0985146 -1.9092513 -0.06787114 -8.091469 8.945355 2.687743 4.397684 -1.6160107 -5.440874 1.6439813 4.3891835 -0.33531782 -0.24656011 8.199462 -0.64835817 7.551873 -6.250084 -1.3947237 -5.992355 1.6453166 -0.7518947 -0.056004155 -1.885627 2.587379 1.6416086 -4.6879435 -1.428604 0.06182797 -0.26344582 -9.48362 -0.562032 7.5264077 0.48559672 3.0752943 -0.074043036 2.4162722 6.1039214 -6.472301 -0.98550534 -2.6445713 -4.673726 11.531238 -7.0000973 1.5694222 4.092935 8.611879 8.82762 8.273347 -1.2815865 -13.798113 -1.2334913 10.144712 -11.354848 14.792846 7.094462 -3.8174026 6.4911757 4.2945876 2.6766791 -10.546934 10.214194 16.071936 3.6561978 0.532796 -6.3050423 10.689715 11.144555 -2.1033573 -1.5364331 4.978253 7.9915195 15.577133 -7.796792 -5.418774 11.001181 -14.319851 2.1163633 12.894736 -2.5336199 -15.494106 2.6449127 -2.890956 0.9139099 11.735463 5.9690013 10.876171 -8.357676 -6.514685 -1.4210278 -10.610608 -4.4825225 5.299224 -6.1712613 21.393236 5.192316 -3.9290197 -2.9304063 1.8595241 -1.7749081 11.097544 -5.3978133 4.0313125 -2.65817 5.6137457 0.67728144 -2.5816133 1.1037811 1.2027681 -0.41265532 -3.040543 -2.5749927 7.6708884 -2.0708218 -1.9677638 -2.3113782 -2.123701 -3.548011 11.954042 -1.7181072 -1.6818419 -1.4215152 -4.7099814 2.0070605 -2.0255103 -2.0303473 0.9100749 -1.100258 3.3462913 -7.195144 4.603896 8.636567 1.6486493 1.8467857 0.96148014 -4.92291 7.125059 6.323663 1.4923241 6.411666 0.18246762 5.211857 0.77001226 7.8439956 -0.33807427 5.142476 0.52169293 -5.459765 1.2881864 -14.380176 -5.9881406 1.2788357 -7.2193084 -4.690676 1.8532761 -3.7245202 4.2440524 -4.135578 -1.9976058 6.5206714 1.6861353 -0.41536856 -2.532224 1.431999 5.2653136 0.4189152 -1.3476571 -2.7243102 -0.60334253 -7.162497 -5.38684 -0.9824567 4.7854223 0.2172051 2.5496945 -4.312322 -4.0851164 -1.0722083 5.392346 6.8983393 4.326284 -0.12930128 -0.58819336 4.943784 1.597654 -12.716949 -4.4311814 -4.2834907 -5.477264 -4.522325 -2.650056 5.0724173 -3.7257686 -2.8589165 1.1105967 3.457364 2.666476 3.1824846 1.4817741 2.3215516 3.7877438 4.045386 16.55799 1.2036406 4.321187 -0.83795947 1.5380373 3.1461034 -1.4923943 -6.807935 -1.0604752 2.696144 6.914858 -6.9823513 -0.4302859 -5.0408826 6.4777465 -2.3083394 4.310745 0.39104596 10.602965 -3.5317786 2.8428621 -8.18606 0.55931926 0.7816087 0.71242416 3.46202	N-benzyl-9-(alpha-D-glucosyl)adenine is an N-glycosyl compound that is N-benzyladenine in which an alpha-D-glucopyranosyl residue is attached at position N-9. It has a role as a cytokinin. It is a 6-alkylaminopurine and a N-glycosyl compound. It derives from an adenine.
13884415	-1.142591 4.1113973 -4.0817194 -3.2084188 -3.372481 -2.2854068 -4.32257 2.5299084 0.7398441 0.11519553 2.879691 -6.601517 1.9098426 7.887425 1.9470983 -2.2244656 2.9305155 0.59168255 -8.143151 2.3110297 -2.9833083 -4.8741436 -0.018321447 -3.392473 -2.3725157 -1.416514 -1.239079 5.4818287 -3.0964842 -6.7808394 0.7418103 -1.4094638 0.88534856 6.585848 3.3323293 5.417299 0.71028584 1.178021 -2.300912 0.6215002 -0.8495103 2.1517344 1.8396679 -7.486222 -3.3229058 -2.2818425 4.85638 0.42119786 -0.12863944 3.2174485 6.426846 -2.2450619 2.3169804 4.429463 -1.5436423 0.25513428 0.055344053 -3.2643921 -1.9466242 -0.37858108 0.19801591 -3.2250211 -0.9722821 4.644552 -5.1432004 0.30523854 2.7040133 5.560886 -1.9766768 1.7868251 -1.0505238 2.5343637 -4.7694907 -3.8665257 -1.4174784 -1.1854554 -3.7265646 5.2546825 6.922397 9.447683 2.735615 -1.1090558 1.3614844 4.7069488 -0.61937404 -1.0267617 1.0920813 -1.392626 6.2819552 -2.9035246 -3.7975993 -3.1997406 -1.3837467 0.5112111 0.77079916 4.9958024 2.2267294 2.350614 -5.3279324 0.19117227 -3.0218692 -6.828174 -3.9575205 -0.872518 3.8268845 -0.45713198 0.22545825 -4.1711392 -2.0946567 2.8881876 -1.3938407 -3.1457667 -4.2468677 -2.9460466 4.1120644 -1.1047161 3.383091 0.14825258 1.6369009 6.406783 2.25698 -1.3931143 -4.8498096 -0.71620524 5.7424593 -5.268248 7.858503 2.8959012 1.6902434 1.974981 5.3334317 -0.38485104 -7.560755 0.53064895 6.801796 2.7733457 -0.9569458 -0.5593103 5.8895955 7.742596 -3.1443245 -1.5108132 -5.150517 1.0490361 5.2037997 -6.9692187 -4.3370485 1.7212362 -4.809117 0.2414993 2.161201 -2.5880053 -12.983312 2.8950803 1.8417048 -4.11974 4.743008 2.2236805 1.1717995 -7.178278 0.2979782 -0.24694562 -4.546412 -1.2859292 1.3746294 -3.1314824 7.3171206 3.6714976 -3.5199716 -3.4827075 -0.30041692 1.3457307 3.6826596 -0.60903376 -0.052096277 -4.3216863 3.0172195 4.349366 -2.0990179 0.8354888 3.7026007 -1.83061 -3.524943 -1.0167844 3.595378 -1.3680345 -6.9698343 7.176167 0.043787923 1.6097399 7.0240865 2.2438898 -1.2497594 -3.9944727 -1.7082571 -4.120138 3.1587546 -1.4754362 0.09301476 -0.09145511 0.09983672 -3.5945308 0.9038145 5.550187 -3.0638437 2.9277916 4.060881 -4.030939 5.890127 3.1410902 0.976932 5.661848 1.2287945 1.6713289 5.6743855 0.84692407 -1.1980844 4.087428 0.71280813 -0.52559304 2.3604176 -8.726266 -6.7824745 -1.9438913 -7.486774 -1.3372688 4.3259773 -1.4212233 1.4982406 -2.530876 1.9893107 8.510331 0.29989848 -4.5122476 1.7236376 -0.080301665 1.2955693 0.8843746 2.7066326 -2.2453308 -0.36419597 -1.8101264 -3.6127343 1.8711771 -1.0236439 -4.8661375 3.4047635 2.644169 -3.9194164 -1.3606533 4.2183313 2.7007723 1.6727346 -1.8634923 -3.2089732 1.3893276 2.798134 -1.9394948 2.6871257 -4.6991644 -1.1968521 -1.8906139 -6.52333 3.6847994 -4.754817 0.014317378 1.2184759 0.54900366 0.90426874 1.5872854 3.1265547 -1.9083464 -0.10686469 8.580994 7.07657 -4.5373383 4.3010445 5.5636964 -1.3471147 -3.381906 -6.0986323 -3.6082115 -1.8584137 6.0186114 4.1577215 -2.7213862 -1.9343863 0.8975764 4.305945 -0.572609 3.8122585 0.7703941 7.391081 -3.6317248 -2.043405 -7.00013 1.3175166 0.2974688 0.5468898 4.7342143	2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid is an imidazolone that is 1,5-dihydro-4H-imidazol-4-one which is substituted at position 2 by a 2-carboxy-4-methylphenyl group, and at position 5 by methyl and isopropyl groups. It is an imidazolone and a member of benzoic acids.
70679044	-4.6928186 8.24292 4.9510903 -1.0270104 0.95037305 -25.710295 3.2908409 -0.71751016 15.267639 6.188637 -0.11837003 -6.4354067 -11.174368 5.873306 5.9450135 -3.218324 6.590181 -12.043473 -29.710714 14.079393 -7.2415104 -20.968931 -14.861174 -7.1086364 -10.831355 2.72336 4.6476097 7.840279 1.9573523 -9.117698 3.1457472 -2.838615 4.4052105 11.748326 20.648579 1.6938369 -6.532922 13.184979 4.241075 0.9726505 -13.477572 6.2463923 -1.747571 1.690024 -4.766746 -0.06054926 -0.749067 9.131569 -1.8631827 27.145716 9.897186 -3.8151553 13.258517 2.8874362 20.387848 -0.1656173 -4.491347 13.217555 -4.131247 -3.3351834 6.832621 -9.306683 2.7062407 6.6838856 -9.010473 1.0913 6.824828 4.848993 -0.98804796 -9.386859 1.9208243 6.1758385 -14.9815 5.025604 -0.41976804 -8.214337 -22.514336 13.552941 -0.75609934 2.9460714 -13.526595 -10.236772 -7.7539062 4.2065315 7.636138 -3.8649096 11.689439 3.5787811 11.065071 -4.002131 -2.226952 0.2593909 0.18431814 6.6540594 -2.868189 -5.145679 12.459587 3.3455873 -0.46842194 -4.809343 12.631867 -0.8463036 -18.252756 -1.2476873 11.14783 4.295893 -2.6658485 1.6314206 2.5604692 7.715906 -10.279647 7.1798215 3.6027129 -2.3845255 18.530787 -12.549934 -5.000652 7.7994413 13.030799 10.665715 11.458989 3.8714585 -14.208607 -5.1946673 9.307697 -24.484615 21.702555 11.285359 -15.6307 11.655938 0.51686865 7.325466 -17.454874 21.980646 27.164736 4.917984 6.0296226 -4.3062263 22.564722 17.800821 -9.411281 -0.45951337 4.3531184 6.6232476 28.84588 -11.615762 -9.922157 21.58645 -16.411932 2.2286973 10.782259 5.00774 -13.379449 6.1671734 0.8652123 6.4893 23.66201 12.967476 26.372957 -6.119862 -24.79747 0.9802734 -12.264419 -1.7594886 7.8910594 -3.9789772 35.308453 10.864952 -15.087483 0.4540726 10.521082 14.630909 11.433041 -2.3744495 -3.9808812 0.21367188 19.143015 18.132933 -4.740933 -3.099499 -12.919258 2.5513093 -13.140028 0.9857015 1.8355093 -4.098965 2.9629598 -10.119674 4.3056984 -1.018239 9.966413 6.763448 3.9217236 7.773481 1.2320725 9.510913 2.8241413 2.0464637 3.1694906 2.9081318 -0.45884264 -2.887283 6.764842 17.16935 5.841367 -1.5654275 -1.6013868 0.5575513 -0.42157987 9.703332 2.9427316 -3.2681935 -8.905583 -4.437826 -6.192312 11.613122 -4.060128 -0.17612535 7.0028186 -7.1665664 -2.204534 0.6950311 -2.7343924 12.698338 -5.7206407 -11.545229 -12.418643 4.771574 4.594526 7.0052705 -0.3837514 2.8886893 2.0749006 1.4594295 -2.7724643 2.2800796 13.05889 -1.0934676 -17.879738 -8.193335 -3.5310333 -1.1660092 -0.86043686 -3.998816 10.69912 2.583002 2.3024282 -9.108336 -3.9483774 -2.3382022 4.94456 4.8487206 -7.56468 7.5925956 7.4612627 10.715636 0.7003163 -18.523008 -8.096585 4.2592764 -8.211239 -8.632861 2.7337294 -1.9070033 2.4380012 -4.9259777 9.217414 7.846863 13.508068 -3.453736 1.0806532 0.9825476 2.6527643 2.0713778 19.039291 18.12377 -2.5957987 -8.606209 10.026898 9.040581 -0.5985726 -2.6996896 3.8636975 0.47560847 12.802337 -11.857348 -6.883336 -4.441911 15.486067 4.471725 8.478093 -8.904356 23.012444 -2.501587 5.5327635 -20.646904 -3.609942 -4.2781057 11.232223 5.818021	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc is an amino trisaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine linked (1->4) and (1->6); beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc with alpha anomeric configuration at the reducing-end. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide, a galactosamine oligosaccharide and a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc.
86289752	0.598191 7.066559 -0.7594394 -4.943575 -0.4643969 -12.7242 -5.3282804 4.4029045 -0.72498167 3.531145 5.5362263 -6.5464044 0.58390117 6.5993233 3.3731172 -1.2208657 4.956444 1.458818 -17.836462 7.8267035 -6.827718 -8.229812 -2.4158194 -10.731193 -5.9927607 1.2564055 0.7605193 13.880746 -3.7504277 -7.2573676 -0.5709241 -3.650562 0.9958796 6.7995467 11.901625 5.4894295 -0.82961845 10.68377 -2.244166 3.6957293 -4.383964 0.4887248 0.16735935 -3.9235976 -6.0869603 -2.9839382 2.6424732 0.95381206 -0.11989218 9.264663 9.022386 -0.8450691 6.3187456 3.1649044 4.8160048 -4.988365 -2.9106374 0.05845675 -3.5931587 -1.5225793 -1.2215447 -4.958059 0.15351899 10.528806 -3.2226086 2.6899226 0.6782888 2.58807 3.677377 -4.5679636 -0.046884537 5.0749416 -8.741327 3.843004 -2.5068398 -1.5552839 -12.041929 10.308568 5.1370935 10.499428 -6.9419203 -3.223086 0.5235252 6.792325 0.24011043 -4.693403 1.975945 -0.9947835 11.770014 -5.20567 -1.7059178 -0.65324104 2.328566 2.4196093 -1.567116 -0.63184494 1.2732337 -1.3829628 -3.3699858 -0.6486886 2.5767832 -2.0123484 -8.758218 -4.0342836 2.9211903 3.901613 -0.63250285 -6.437271 0.5468898 7.0654364 -4.268036 -2.4001093 -6.400083 -1.9155635 9.277322 -5.9909086 0.8523672 6.4397793 6.899048 9.958734 8.486792 0.48394573 -7.1685767 -1.8927754 8.270679 -17.881048 13.038158 10.427659 -5.3265553 5.7436094 9.29766 -3.4565303 -13.141603 8.974686 13.168042 2.0219285 1.0386593 -4.217625 10.715552 10.694165 -5.742948 -0.00079201907 -0.90926236 5.6310296 15.825552 -12.839481 -5.570035 10.346568 -11.001323 2.6349833 6.6911144 -0.19734395 -14.384474 3.4061346 -1.0254998 2.2039804 9.538904 6.4017787 12.852313 -8.561016 -11.859109 2.361164 -5.5391226 -5.833508 4.8423095 -3.9950955 15.259239 10.979329 -8.095528 0.031100579 1.8174261 7.4812355 3.6558175 0.9688159 0.15267918 -2.950169 10.73267 6.515607 -8.216726 -6.618142 5.359856 -1.1923821 -8.420598 0.08589032 7.070538 0.14982967 -7.0159135 -0.13368279 1.3951316 3.7943017 9.467418 6.679649 0.45977956 -1.8155723 -2.0395026 2.6895454 6.4720783 1.9510165 2.3399625 1.7386127 -2.0711586 -4.850661 5.423784 6.9800634 2.4477427 -1.2746971 2.6857343 -2.0367005 4.96992 4.262509 -1.3871913 2.7572892 -0.7363189 -5.878109 3.6909664 2.253925 -3.2963903 -1.1589812 3.1702888 -4.595019 -0.85567546 -0.52830875 -7.0154867 2.8820386 -13.585834 -0.2246742 -4.8171654 0.80166256 1.0326523 2.9537656 3.2163157 6.507724 -0.046240762 -2.1615407 -1.6051772 -0.20326224 7.7780695 -0.84351045 -6.0773005 -3.2530336 -1.9972402 -3.6442597 -1.8340597 -0.5411902 2.856926 -0.49170074 1.2462689 -1.4675508 -5.8820157 2.904618 7.1221366 4.0480576 -1.2150532 1.1939237 -1.6964703 1.4267004 6.2291536 -11.052768 -1.3276318 -2.4218972 -2.6089458 -3.9749067 -5.2756367 -1.4223537 -2.1656985 -0.47293535 3.4753084 -1.2904902 6.0565715 -0.5332025 -0.18740708 -3.6111417 2.0923743 6.821953 10.173935 4.356869 1.2420448 -1.2418191 1.936974 -2.6689348 -7.50615 -5.1066813 -3.4514492 4.5470605 4.962463 -3.9750109 0.51534355 -3.9082475 8.065555 1.6983795 5.258244 -1.1151756 11.660061 -4.307122 1.6524045 -9.844662 1.43641 -1.2802949 3.5944815 6.298402	Icas#17 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,10R)-10-hydroxyundec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#17 and a (2E,10R)-10-hydroxyundec-2-enoic acid.
91696	-0.9233175 1.4038899 -3.446933 -2.480012 -3.9308813 -2.7070496 -2.5197964 1.0542009 1.8791275 2.1471586 4.766587 -7.1914077 -1.2828293 8.231037 2.7953207 -1.138163 4.6086054 -2.1295123 -8.174484 1.3959482 -2.3820567 -6.051837 -1.8606255 -2.7949042 -1.279923 0.8239213 -0.17131865 8.607944 -1.8218337 -6.053597 1.6535614 -2.036498 -0.4896027 4.8900156 4.220495 3.1911283 -0.77052325 2.8186212 -2.9243748 -0.0005637035 -0.7423943 3.5602918 2.7303398 -7.237352 -1.7907373 -2.919854 2.845267 -0.69522005 2.377419 4.9559937 4.531991 -3.8991373 3.127085 3.2784796 1.3927766 1.8279269 -1.1734909 -0.30316654 -1.7616785 -0.7246926 0.52604854 -1.7601852 -0.9733344 5.8101954 -4.233194 -0.83546233 3.1197176 5.355681 -0.36121187 -0.33519846 -1.2864138 2.5708141 -7.0634203 -2.1998527 0.081009135 -2.154311 -4.9016614 4.537735 6.113622 6.3692956 -0.11353646 0.08670887 -0.23065732 4.400549 0.8873837 -2.4479694 0.35927975 -2.931984 6.1671405 -3.0818858 -2.3202438 -1.2592448 -0.91582954 0.81838506 -0.29900587 4.01294 2.0597155 4.294634 -3.254406 -1.5443532 0.015273422 -7.582281 -4.028243 0.8164938 3.072581 1.172325 -2.0477774 -5.5964913 -0.637167 3.1501987 -2.7518497 -0.5459712 -3.6883671 -3.3057268 4.260475 -3.0151124 2.7110462 1.4238225 1.923457 6.1780286 1.8904611 1.2417939 -0.71591043 0.08252471 4.663817 -7.87166 7.7427626 2.554665 -1.2205837 3.5409737 4.2109876 -0.06377229 -7.6767983 1.9067359 6.3782277 2.669842 -0.2538141 1.7292035 6.815875 7.5116606 -4.5100455 -2.0366237 -4.359313 1.0032315 4.204916 -7.468358 -3.6756341 1.8553249 -4.761028 -0.061109006 -0.4048549 -2.6618109 -10.872464 2.675254 1.7433832 -2.725925 2.7585456 1.9152896 2.826345 -6.0975256 -2.4099433 0.9502646 -2.7356052 -3.0019867 -0.36189312 -0.6970233 5.9201694 4.701184 -5.2309947 -1.9068514 0.61886567 4.522137 2.2923594 1.2579103 -2.2236195 -4.1193933 1.7907548 6.6415205 -2.541473 -1.2693486 1.1726862 1.088803 -4.654251 -1.5550674 2.402176 -1.5684313 -7.026394 5.07793 0.15422724 2.18478 4.391391 1.7690835 0.36447874 -2.2561285 1.3409905 -2.9899182 1.864058 -0.9071233 1.0998061 1.0819379 1.2366309 -1.4194489 1.0038593 4.858125 -1.5437146 1.4273356 1.901634 -2.1204262 3.2817082 2.0065925 -0.5759054 2.085878 -0.8016748 -1.4671563 1.8943236 1.3879498 0.26510122 1.990348 0.0071000587 -0.6863727 1.6678227 -4.355148 -4.6523657 -0.6431521 -4.7587256 -1.2207966 1.817248 0.0646365 -0.058247775 0.030693963 3.2576199 6.8339376 -0.44287142 -4.2639604 0.78713405 0.21953568 0.62504995 -0.6754135 -1.1343204 -3.209173 -0.878532 0.054627806 -1.6833708 1.5904032 -2.377252 -2.0296042 1.9984614 2.6031353 -2.7573705 -2.0489051 2.47597 2.98741 0.23449484 0.5423959 -1.659014 1.3863673 2.4288116 -0.9204057 1.5598905 -1.8509187 -1.7247392 -0.9066221 -5.1947093 1.9877614 -5.0803723 1.7106571 0.80250347 0.27232775 1.111396 0.2812256 2.2866259 -4.512224 -0.15866537 6.705871 4.6852293 -4.143233 1.993886 5.2420983 -0.8867401 -2.0643568 -8.451083 -1.6703033 -2.0585365 4.334872 2.7381625 -2.792737 -2.3179936 0.9652468 5.9772973 1.2108276 3.0917244 -0.18056889 7.637892 -3.0762062 -2.4455988 -7.3623743 0.12418136 -0.7853241 -0.91452426 3.9539688	Traseolide is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by single methyl groups at C-2 and C-6, by an isopropyl group at C-3 and by an acetyl group at C-6. It is a constituent of musk odorant. It has a role as an odorant receptor agonist and a fragrance. It is a member of indanes, a methyl ketone and an aromatic ketone.
52929750	3.2272239 8.242258 1.4287126 -4.386386 1.5388328 -6.8556 -1.728851 5.944316 -2.1140718 3.592255 6.101329 -6.1438046 0.22872603 -1.4178641 -1.3408198 -2.9462144 0.3032865 3.7991838 -10.397572 2.2187185 -5.935813 -4.756205 -2.1600924 -8.648646 -4.55529 4.2565255 0.21914318 6.4390965 -5.005282 -5.096641 0.33646506 -3.1229315 -1.4205242 5.297023 6.7207737 4.8630905 -2.2792616 10.95942 -1.8454043 3.696017 -3.6527689 -3.399297 -2.0571039 -4.09536 -8.950525 0.37948626 -0.4093929 2.6842837 -0.76134044 5.0692744 7.533541 2.8405063 4.7315426 4.8176613 5.798586 -5.073984 1.5170386 -0.7311618 -2.0539372 -4.098018 -0.5375004 -9.481233 3.777114 11.65247 3.2902308 0.87347776 0.78527594 -2.209629 4.737955 0.63340205 -0.19082181 1.0450952 -6.5353546 5.3036513 -1.5728205 0.9254923 -3.8873007 5.8182635 1.3451765 2.7421134 -4.6763606 -2.3208916 0.03140653 4.394589 0.8066559 -1.0245425 5.622773 4.3488975 11.080972 -5.0297756 0.7883029 3.5002298 4.1819906 -0.9830428 -0.4157235 0.5201859 4.7018914 -1.5456231 5.6446576 4.484626 6.1383705 4.135469 -5.5578136 -1.9945067 -6.9235635 1.6161046 1.0680285 0.6505405 2.5652034 7.988848 -4.247915 1.1852952 -6.6559286 -0.79351705 2.756044 -0.09508946 -2.4794774 2.368658 5.055527 5.9559608 9.141873 2.7889736 -9.350767 -0.7027975 3.510888 -10.826134 7.74332 9.679178 0.5477655 6.7878532 8.848298 -2.9481983 -5.3222704 5.6140475 9.06819 -1.5453415 4.4788423 2.5988734 12.511746 1.718537 -4.8107057 0.10283637 -1.3884658 4.49149 11.349515 -13.341507 -3.2923522 10.604605 -7.7894545 2.798512 4.9068637 0.94934905 -8.309428 1.7548152 -3.9958682 4.2770433 7.807941 10.773879 13.402152 -2.3583908 -9.343825 1.5488449 -7.040182 -5.6508408 6.1792383 -1.0821027 9.347505 6.043076 -6.1555176 5.0578237 5.27547 8.740176 1.0750948 -0.44730017 -2.8622239 -0.9385527 13.313798 5.3014374 -6.817246 -8.990218 0.2035076 0.5722254 -5.255571 1.2762299 6.7150526 3.5222301 0.09373578 0.5407828 3.768837 5.32431 2.4442327 11.165589 -0.32312214 -1.0417513 -0.44105622 1.6672782 2.8391294 4.8498125 0.8112054 0.61764234 -7.151888 -1.8237224 4.638911 4.684723 2.5385945 -3.6409023 0.27838284 0.88223237 1.2315319 3.830365 -1.8072397 -0.92015207 2.9338906 -6.0419736 -0.5543883 0.6749471 -5.358227 -0.03162054 9.894901 -2.4862924 -4.0772 3.5474148 -3.8392737 5.5283003 -14.012646 -0.4388645 -4.5714664 2.2366161 -5.0166774 4.150682 1.175206 3.5108607 -4.478388 -3.989459 0.4286489 -0.2092805 10.273429 -0.8490547 -4.8045173 -1.0782729 0.1911464 -0.9998606 2.8659964 -2.9613342 5.7689896 1.4310045 -0.05926676 -2.1673386 -1.2247953 4.9037023 5.047038 0.0907278 -0.82132083 0.758272 0.8843934 -1.7005329 4.1073465 -8.031494 -4.686347 -1.6154803 1.5837709 -4.886483 0.11671829 -3.9362955 5.7796426 -1.1693461 1.2633996 -5.2665706 5.509568 -4.441576 -2.6472273 -1.1252263 2.2210364 -1.0574235 4.52894 10.779215 -3.9437528 -7.3190036 5.240097 -1.4856596 -1.688755 -2.2145858 -3.6647875 -1.3750851 7.7646003 0.334897 2.36749 -1.9158475 5.314321 2.66673 7.1284213 -0.28154957 6.8435364 -2.1666193 3.0956774 -6.735444 1.2246246 0.6087552 4.727171 5.748758	1-lauroyl-sn-glycerol 3-phosphate is a 1-acyl-sn-glycerol 3-phosphate having lauroyl (dodecanoyl) as the 1-O-acyl group. It is a 1-acyl-sn-glycerol 3-phosphate and a dodecanoate ester. It is a conjugate acid of a 1-lauroyl-sn-glycerol 3-phosphate(2-).
176918	-3.847021 1.4847673 -1.5681031 -1.5029415 -1.1995519 -6.036576 -6.711791 1.3657689 1.3269743 0.8513117 8.368016 -9.409582 -0.019656599 14.480988 7.4886074 -1.6444248 5.9861693 -0.6789907 -12.972225 5.846018 -3.0068445 -4.3632903 1.9692234 -4.5913053 0.81625414 -0.6182359 -2.3472219 8.722066 -3.2036827 -3.1167347 1.0516409 -1.3395915 4.99742 4.9762917 0.9651151 4.42407 -0.110087596 2.2782423 2.2734184 -1.7059392 0.02140516 2.4692411 -2.943258 -8.329902 4.325867 -3.8600435 8.228829 -5.7424536 3.2192078 6.404061 6.3322973 -2.953929 3.170155 4.6954956 -0.22375953 1.9561467 -5.4269147 -4.816751 -4.510145 -1.8128438 -3.005219 -2.663741 -3.3837094 2.3173556 -0.7812151 -2.8195486 1.305016 3.2071786 0.258796 3.8403058 3.2417006 -1.7462379 -1.3124926 0.89114225 -3.2212453 -3.0917614 -7.8909874 10.743171 8.074068 8.467143 0.013057664 -4.574161 0.24920225 0.5194847 1.5088487 -0.56764674 -2.4759226 -3.3577528 9.717303 -4.244509 -2.8156805 -4.848126 0.30851907 -0.4145797 3.2608943 1.4612501 2.5310774 1.4423239 -2.2626452 0.24841216 -2.1754022 -8.280481 -6.4435925 -1.207758 3.5316966 2.2695448 1.11735 -7.3448567 2.6523209 -0.35799253 -4.6929436 -0.5508348 -3.3197174 -0.758146 7.298968 -2.6512988 0.7239612 -1.4444225 2.91482 5.929091 5.1736746 0.17263801 -3.4069042 -2.8477714 7.27905 -7.7038007 6.3552065 4.381242 -5.703671 2.3604827 2.8330593 1.9433202 -7.667934 1.427183 9.939623 5.3415813 -1.325614 -2.4893744 2.9272976 9.71458 -4.518422 -3.7103913 -3.8131998 4.441636 9.481049 -5.4930487 -0.98134166 0.18297271 -5.304615 0.27634308 7.348123 -2.434947 -14.463467 2.6706443 -3.4221344 2.9277394 5.402056 0.82008266 0.7079464 -7.8215585 -4.066516 0.7042663 -2.419892 -2.8326263 10.889925 -4.3270164 8.579362 6.015176 -3.278113 -3.6461642 1.3662078 2.5498333 4.9661894 -2.31855 2.12875 -1.2496282 4.316413 2.7124484 -3.49846 2.3102882 4.3413134 -0.76750046 -7.1675787 -3.2467785 3.5867097 -3.116268 -6.7563267 4.542103 0.3565927 1.9482528 3.4879348 -2.0538054 0.695395 0.39007428 -5.3888392 -1.7042327 1.5695281 -3.5792322 -1.344728 -1.8514942 2.1221094 -5.9661684 1.5429473 3.188785 -1.4972088 0.70380545 -1.6199625 -2.0908089 4.0294323 2.9229498 -3.274488 5.397482 -0.22594285 0.29146498 3.6227162 1.6414155 -0.2675511 6.5201693 -1.7640703 -2.5713432 2.277935 -8.394213 -5.576877 -2.2251432 -4.724291 -2.1052868 8.382853 -3.429109 2.2274494 -5.8472576 4.0532446 10.285791 1.6248906 -3.5183835 -3.085626 -0.0836043 -1.6595514 1.1620641 0.3120478 -2.0252707 0.6322025 -5.7021885 -4.4050074 -0.8093215 1.2113487 -1.1871142 4.929114 0.10343689 -3.1823573 0.6107216 -0.109846145 4.656694 6.1811137 -0.79401076 -4.148594 -0.7969067 1.9195116 -4.5958886 2.3249192 -6.9309206 -0.4551539 -5.1543045 -4.5562344 5.5143266 -6.974011 0.97963786 -2.6936278 0.5245219 -0.10909498 5.4872537 4.285281 -4.6755004 0.54078376 9.818928 9.329147 -2.922427 5.149836 5.5443964 3.264042 -1.8332435 -9.622793 -6.2468348 -6.9393387 7.06041 6.3994536 -4.574957 3.5698593 0.03773862 7.0759583 0.7034341 0.32378066 1.0159055 7.9712486 -3.2361069 2.5577106 -3.5715332 0.08285731 -1.3216765 1.6454152 4.934341	Rubrofusarin B is a benzochromenone that is rubrofusarin in which the hydroxy group at position 6 has been converted to the corresponding methyl ether. It has a role as an Aspergillus metabolite. It is a benzochromenone, an aromatic ether, a member of phenols, a polyketide and a naphtho-gamma-pyrone. It derives from a rubrofusarin. It is a conjugate acid of a rubrofusarin B(1-).
5283539	15.059914 32.11506 10.114274 -24.181795 2.0757196 -24.30701 -16.773594 17.594593 -21.730001 20.916891 36.683334 -24.290073 12.955358 -4.1258507 -0.29408726 -14.601705 10.007734 26.06229 -43.90328 5.1313105 -14.296789 -9.822696 0.7642654 -41.886597 -19.065052 21.86845 2.7688637 41.484173 -23.680573 -24.863297 1.9401164 -18.986195 -11.762124 21.28294 42.018875 24.599606 -8.968072 47.048435 -5.216232 20.12146 -3.5447297 -30.251343 -8.819351 -16.468515 -39.546658 5.8439903 -3.091722 11.8844795 -7.2508864 20.097242 34.792698 17.69697 26.549791 22.588274 19.463646 -28.311401 0.042051047 -1.9057229 -3.9631014 -17.739918 -2.6886024 -40.818966 4.1913166 52.319557 15.943746 4.4644256 5.6132684 -7.501688 24.813347 -16.505438 6.6259313 -2.0099096 -24.376978 19.19172 -7.9274797 9.7158985 -15.107958 31.348587 13.314243 11.495732 -22.02637 -2.1790285 4.9464307 31.482903 6.0951276 -1.8193266 11.302941 11.9993305 48.907776 -31.4795 8.332707 16.7336 29.790405 -8.022047 -6.064717 -3.2058153 11.310997 -2.8689742 21.731298 21.175068 23.09537 15.063702 -22.533146 -5.6008625 -35.371864 16.978565 4.6831474 -0.59487087 15.69896 36.201447 -19.071594 9.334094 -40.25754 -10.2445545 3.1699998 6.4698 -22.10093 18.868273 26.9941 32.997765 51.118225 8.139163 -12.812069 -0.4849203 27.594572 -68.85726 37.886353 51.765995 -5.217106 38.854324 43.140842 -25.691181 -20.195848 19.016827 37.061615 -13.436365 15.819696 9.220004 52.207035 12.573705 -20.070663 0.1961673 1.9935524 18.166275 43.892284 -63.03251 -14.346252 46.329227 -37.30023 2.5880969 8.578764 -0.38404298 -37.534973 9.216002 -15.447891 14.172691 18.046976 44.292767 62.47107 -11.673224 -46.151676 14.183878 -20.769703 -25.439692 33.678017 0.69089484 24.627096 37.57822 -23.35325 27.054478 16.678753 34.388916 -2.4475133 7.1047907 -8.755835 0.025903687 56.166393 17.49948 -35.24139 -36.218838 2.365766 7.878851 -18.967747 3.7698863 29.529814 15.904835 -7.458343 -0.43057728 19.68993 28.242767 7.2672405 52.358402 -1.3108568 -6.3907037 4.174029 11.844681 16.89933 21.426426 15.552209 8.765542 -21.755198 0.07813065 15.334182 11.532496 13.566757 -20.526556 2.907959 -6.6900816 6.605326 3.8099515 -17.017069 1.3151498 21.204882 -35.41638 3.3020155 -6.0841355 -11.809053 -13.036214 40.044456 -14.002204 -16.861855 29.573725 -23.559546 20.396755 -70.15469 11.527515 -27.141499 0.67723185 -20.97595 23.06849 13.789835 12.665296 -14.835827 -23.405527 8.150334 1.811665 49.082493 -7.095619 -26.597612 -11.57446 -4.7145157 -5.6041484 12.104668 -13.227153 11.432427 13.810482 -0.6597118 -5.7400703 -12.77825 40.0449 28.430367 -0.07051404 -2.9176977 3.5860448 11.872533 -13.674332 29.701693 -28.324818 -28.157059 -15.611661 13.440654 -21.695913 -6.273684 -18.17718 23.080523 0.61267364 11.454971 -19.03681 31.101908 -16.013485 -18.552538 -9.389545 5.42369 3.6887786 6.8035874 54.491077 -12.326358 -16.584951 30.643633 -14.206345 -18.107601 6.1023426 -17.592365 -2.2434745 34.15501 20.446495 8.272686 -17.849295 26.53731 22.467705 28.17845 5.7954 25.867125 -6.8722925 19.690815 -18.54638 11.74136 3.104543 10.401729 17.527897	Tetralinoleoyl cardiolipin is a cardiolipin in which all four phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a tetralinoleoyl cardiolipin(2-).
64983	-2.34886 6.3937926 -3.6120126 0.02014377 0.7303664 -3.6988235 -7.44141 0.8671569 -1.7666279 -1.0202942 2.1766176 -3.5132618 1.8575168 6.1640744 1.3257136 0.8354761 2.0475025 4.285415 -6.888062 3.379763 -3.8189805 -0.6287641 1.0379155 -4.493519 -0.73588675 -0.9340091 -3.21834 3.8129585 -1.820036 -3.3185759 -1.9476681 -0.814709 4.7525043 3.648607 0.32989827 4.8649197 1.8344191 0.45295015 0.14171246 -0.7470442 -0.1713743 -0.053863697 1.0235271 -4.2042913 -1.0303394 -2.8640652 5.8064227 -3.2661407 -0.4601821 0.15381187 4.5455914 -0.47326404 3.968884 2.949084 -2.4826436 -0.51582783 -2.3472438 -4.563517 -4.4550605 0.46793085 -1.4574305 1.2125945 -1.1435479 2.0929415 -1.6738797 0.795712 -0.9472555 3.7481725 -2.8445172 2.126656 0.50030947 4.144143 -0.1365719 -2.8986444 -0.11214152 -2.0419185 -3.0103767 5.2363925 8.197931 8.118174 3.857557 -3.1393757 2.3676295 2.7770092 -2.2364028 -0.55788064 2.4184985 -1.1864033 6.888545 -3.314288 -2.10526 -5.0013404 -0.7708083 0.83737063 -0.7648865 3.702864 -2.443585 -0.38751134 -5.7695785 -0.24425688 -2.8897345 -4.5455184 -5.593544 -2.9719722 5.6334643 -0.11354165 1.2230101 -3.1119401 -0.53116727 3.7013783 -1.13668 -5.6491594 -3.1189153 -2.871401 6.28971 -3.0045009 3.16015 0.14558078 1.3712575 4.5567946 2.2309148 -3.4319198 -7.000126 -2.1100664 8.129024 -4.6872873 6.832392 3.0017688 2.2854006 3.2113843 4.519037 -2.059909 -7.4178705 1.8599292 8.884369 3.9493053 -0.003358543 -4.2039323 1.4114126 7.00487 -1.353182 -1.2403753 0.48299155 3.797888 6.389133 -3.9160063 -3.2402127 2.9857326 -5.0896635 1.1326542 6.427133 -2.0272775 -11.188516 0.0332964 -0.32935685 -3.0467486 5.47978 -1.3609104 -0.74452424 -6.787555 1.3649809 0.75704336 -7.082964 -0.7121547 3.7803752 -4.488713 8.644889 2.5948873 -1.9421421 -3.1904094 -3.076477 -2.5194795 6.156374 -3.5827408 4.568582 -3.513317 1.1751791 -0.119718105 -2.0167754 3.5124824 5.2419286 -1.3625048 -3.9693074 -3.6016564 5.29413 -2.7825875 -6.682331 5.204846 -1.2100227 -1.2439992 9.594421 0.44579986 -0.14201611 -2.5509315 -5.457997 -1.3560985 4.0485597 -3.0309446 -1.8160349 -2.034546 3.4665 -9.552686 2.8405647 2.0019286 0.7979817 4.10576 0.60043955 -3.578688 4.824945 2.2174258 -0.69182926 9.176363 4.5470886 1.9642601 7.8770957 0.7292802 -1.2025839 1.1024414 -3.3165176 -1.7175055 4.8777986 -10.938239 -4.20983 -4.2713857 -6.2902226 -1.4945014 6.0844765 -6.993011 3.4581766 -4.936908 0.51313287 7.217586 4.7668676 -2.3227148 -0.99069244 0.3729567 -0.3529581 1.7474422 2.2268949 0.16037603 1.1886133 -8.181335 -5.566681 2.2558472 -1.7966223 -4.387573 5.6671395 2.3057826 -3.0683093 1.497337 4.452871 4.832834 2.6938405 -1.9446462 -4.7869773 -0.2885399 4.9752207 -4.8537483 1.4766393 -6.3682556 -1.3735249 -1.8485854 -6.783491 4.1468463 -8.172797 -2.2670596 -1.3814561 0.49098364 1.5052054 3.5182614 2.450332 -1.0114558 0.16291608 8.841442 8.382053 -4.7147956 3.860142 4.3418436 -2.443617 -3.0585616 -7.1323695 -7.3307633 -4.30988 6.0414205 2.6699986 -3.2365954 1.3252518 -0.18742567 4.0740805 -2.2373528 0.6552982 1.8716381 5.513588 -3.2460165 3.7318766 -1.6323178 2.7127461 0.37967366 0.8104322 2.6558485	Ro 5-3335 is a 1,4-benzodiazepinone that is nordazepam in which the phenyl substituent has been replaced by a 1H-pyrrol-2-yl group. It inhibits gene expression in HIV-1 at the transcriptional level through interference with Tat-mediated transactivation. It has a role as an antineoplastic agent, an anti-HIV-1 agent, a RUNX1 inhibitor and a HIV-1 Tat inhibitor. It is a 1,4-benzodiazepinone, an organochlorine compound and a member of pyrroles.
4116	-0.89871204 1.3668468 -0.8395499 0.6439295 -1.0579506 -0.5309155 -3.368898 -2.3923328 -1.4895948 0.7310383 3.9397953 -0.2772677 -0.54702437 2.3156185 -1.660888 1.3609906 2.877885 -1.5477653 -5.023694 3.0079954 -5.007168 -0.31851768 1.9881613 -1.2728728 -3.608418 -0.17404 -0.44668555 2.8051553 2.669705 -0.32788968 -1.7494923 0.011706632 2.2530403 4.469332 0.5115106 1.4913887 3.8582535 0.11293552 0.22941479 -0.4632785 -1.6560663 -2.015734 -0.58588946 -2.642466 -1.8930091 -1.959059 1.8529339 -3.3756704 -0.060031995 -0.40193903 1.9554797 1.9326512 2.7907796 -0.3031271 0.9748312 4.209832 0.13728508 -2.1920576 -2.2444782 -1.8900846 1.7940835 -0.45783076 1.6823103 2.5172553 0.06955839 0.15475771 2.7212658 0.6961716 1.9528627 0.96099865 -1.5618967 3.7404037 0.032968745 0.2278649 -1.2695038 -0.828135 1.2323372 1.1279118 3.1888082 0.5495181 1.6552998 -0.25916648 -0.17444491 0.388535 2.0099628 -3.4095812 0.72323227 1.2851084 5.070401 0.97172505 -2.310462 -3.5180335 1.5167041 0.61000365 -1.2988544 2.8795686 0.7846474 0.29295722 -0.66833645 1.4816123 3.7434855 0.021576494 0.56679845 -1.4287568 -1.6923192 1.8562118 -0.18869089 2.4465973 -0.52424186 3.0902662 -1.6833917 -2.0475216 -0.3913993 -1.3464195 -2.466706 -0.40302396 -2.9208586 0.99078876 -0.015134793 -1.277883 1.7845789 -2.6823118 -1.8302495 -0.9343517 -1.0047393 -2.4942255 3.386125 2.3742104 -0.14106518 2.1833375 2.1278505 -2.823598 -4.687836 4.0703177 2.407031 2.0702722 0.57162786 -0.21451706 1.3782187 -1.0803602 0.16535804 1.2514541 1.1605669 2.349041 2.8241847 -6.0650864 -2.3999615 3.379307 -1.1841484 0.32491755 -1.0529938 -2.3060694 -0.05870597 2.7627983 0.07072803 -0.08415061 2.343686 1.94821 -0.9683551 -0.32764852 -0.25474215 -0.52887213 -1.2330436 -0.2544275 -2.081296 -1.8651041 5.7313337 0.8552917 -2.7763906 -0.43408334 -1.3015118 1.1157148 2.7769165 -0.5012488 3.311895 -4.088193 3.695699 -0.17432435 -1.242476 -0.1748996 3.390736 1.5012548 -0.6957128 -0.93496364 3.0368965 1.1288055 -3.8960574 1.5505258 2.2101128 1.8086194 3.8389206 2.3528898 0.60052896 -3.6901839 0.89444166 -0.17212343 2.087988 -2.4095497 -0.8604209 2.0863028 1.2336613 1.336509 1.3136189 0.9723839 0.16987951 0.60207623 -2.0505986 -1.1552496 0.9864981 0.31607237 -1.9633448 1.0011456 0.91473407 0.74442774 2.8565001 1.2919768 -2.7308261 1.4132177 -1.977521 1.4230882 3.3698027 -2.3782876 -0.807076 -1.5441701 -2.3231997 -1.2286162 -0.5170279 -1.351482 1.2605988 0.55237323 3.520069 5.108898 1.2263901 -0.5878313 1.6276957 1.6975796 -0.35895497 1.8924756 -1.0700399 0.20214258 0.115064874 0.23472217 -0.11278346 3.4203644 -0.8454 -0.38269165 2.2857904 1.2429895 -4.552017 -1.3223864 0.25482142 2.8684933 4.0018926 -0.03479985 -2.775857 -0.266969 0.83820117 -1.3545703 1.2313107 -0.13037819 -0.7721003 2.1680253 -0.29678005 0.049786136 -0.77404386 -2.6017118 0.8937523 -0.56991017 1.6139909 -0.24227929 0.85954 -1.6172378 1.8745972 0.7659414 6.1742744 -2.4533117 0.03180851 0.900165 -1.4935853 -1.3408498 -4.243792 0.12483385 -4.8908653 2.4042947 1.9113753 0.9228019 -2.1264086 -2.0077913 -1.0639429 1.1419731 2.9065154 2.0271432 2.0529926 -3.615967 2.2308052 -2.2705417 -0.32819217 4.8925166 1.2218657 0.8172451	Methoxyflurane is an ether in which the two groups attached to the central oxygen atom are methyl and 2,2-dichloro-1,1-difluoroethyl. It has a role as an inhalation anaesthetic, a non-narcotic analgesic, a hepatotoxic agent and a nephrotoxic agent. It is an organofluorine compound, an organochlorine compound and an ether.
426328	0.6684601 2.3220518 -1.4510306 0.18355395 -0.3349111 1.1069341 -2.6095278 -0.43517026 -1.8449528 0.109499104 1.6740757 -0.5964363 -0.012356594 0.5963819 -0.7708329 1.2513679 1.0468066 1.4502788 -1.5869982 1.2957188 -2.4018803 -0.4618495 -1.0474114 -1.4338443 -1.4949908 0.9534215 -1.1123377 1.2643002 0.40601054 0.19285992 -0.2268368 0.2796168 2.1348276 2.1198778 0.9299987 0.8932541 0.14718565 -0.17118862 0.75128055 -0.9218946 -0.7058932 -1.1630458 -0.21357077 -0.71434504 0.46087402 0.08639265 1.2195936 -1.8886211 -0.7932879 -0.19363685 0.44772303 -0.4517836 1.7716242 1.1507711 0.5907904 1.7012159 -0.29058212 0.18051426 -2.6863387 0.09607678 0.6098239 -0.033992343 0.8000365 2.1118052 0.16229966 0.0031163245 0.15869261 1.5121748 0.0014339751 -0.0022144169 -0.11859562 2.0930967 -1.2200863 -2.3062222 0.65983427 -0.6355299 0.40948734 1.9313828 3.884482 1.0911239 0.32853317 -1.209284 0.7893857 1.5068805 0.4822838 -1.3882082 1.210471 0.3300547 4.1735916 -1.3040075 0.17333494 -0.44222748 -0.5873556 0.09549768 -2.3213027 2.8496647 -1.5832901 -0.80153894 -0.31355068 0.40358227 1.4760363 -2.6943042 -2.923124 -1.8771908 2.1942396 -0.043413214 -0.27081153 -0.16784462 -0.992934 2.851017 -0.8092375 -1.263114 -0.53426313 -0.63652724 1.8205267 -1.977973 -0.32557547 0.15381947 0.6605035 1.4768158 0.47169626 -1.1263887 -3.2263532 -1.5247593 2.882012 -2.0138614 3.7705288 0.71699375 0.55870765 2.375192 1.3063831 -0.8383935 -3.785719 2.8577187 3.5719302 1.041309 1.9610709 -0.8126637 1.649967 1.6977012 0.22440845 -1.0980661 0.51911294 2.3509116 -0.3896876 -1.4544231 -1.2634054 2.4495578 -1.7206271 0.11974562 -0.84875125 0.6670281 -2.1417415 -1.0184618 0.029566102 -2.041554 3.2313557 -0.2587256 -0.3668792 -1.4395937 -0.51295 -0.1065536 -4.0889754 -0.55243695 -0.03528854 -1.9738454 2.8010755 0.8899592 -0.6885128 -0.6406885 -1.6725323 -1.2071767 1.9899381 -2.0143328 1.3818241 -1.0347044 -0.41727304 0.56561625 -0.078507125 1.2540705 0.88701653 0.6533376 -1.0894092 -0.54401076 2.880427 -0.50016505 -0.92376554 1.3378948 0.19395843 -0.16804853 2.8944902 1.6719406 0.5037979 -1.3620707 -2.1234126 -0.30997837 1.0387769 -1.1892712 -0.45817462 -0.55698377 1.3319418 -2.1338108 1.5390224 1.3204755 0.28366998 1.5039507 0.03963575 -0.14331573 -0.20221432 1.5109041 -0.7756543 2.6644864 2.413992 0.06294713 3.9316852 -0.030237824 0.33211538 -2.1109238 -2.1862652 0.9445459 2.4910235 -3.301581 -1.5718213 -0.95180035 -1.5922117 -1.3076794 2.1520572 -3.43282 0.7501241 -1.063942 -1.5807831 0.31180173 1.6280023 -0.8488555 1.047076 1.4819694 0.50335294 1.2631181 0.8028719 0.5642451 0.908948 -2.7825816 -2.1726894 1.3901253 -1.4967903 -1.7241564 2.4196475 1.6788849 -1.2092677 0.6134412 1.4855144 0.8644774 1.5016153 0.18050452 -2.166791 -0.26738662 2.544523 -2.5842838 0.94956326 -1.7235351 -1.4496616 0.07088788 -1.3987007 1.448501 -3.1936543 -1.1342299 -0.7810974 -0.41957584 2.0551343 1.4079646 0.017542616 0.28176373 0.4222936 1.2627883 3.0984216 -2.8038127 0.049939517 -0.043874152 -1.5973489 -0.7680432 -2.7479885 -2.2984252 -1.3403625 1.2866826 1.0872254 -1.438265 -0.5640227 -0.58556354 0.9095709 -0.9710122 0.73531497 -0.35765287 1.6823735 -1.1424828 1.2144132 -0.63434225 1.2715797 0.6815784 0.16498789 0.12952384	2-(chloromethyl)-4,5-dihydroimidazole is an imidazoline that is 4,5-dihydroimidazole bearing a chloromethyl substituent at position 2. It is a member of imidazolines and an organochlorine compound.
92136143	-1.5603609 9.126677 -6.061526 -1.1695004 -2.9263473 -5.218261 -8.563558 4.354473 -1.4544812 2.5924726 7.7846932 -7.924841 -1.355326 12.308947 4.112427 -3.237263 10.212474 1.4349049 -16.444113 6.861092 -6.2446437 -5.7347956 -4.3425245 -4.8711815 -1.5869123 -1.1394767 -0.9641528 9.413824 -2.8295405 -8.789399 -1.9404514 -2.1565416 5.768675 6.7008014 3.7749043 3.4125705 1.8038532 2.4662025 -1.2593431 -1.486965 -2.3735921 6.084889 3.3155122 -6.314155 -2.9344184 -0.7161415 8.997191 -3.4026735 -1.6301264 1.383238 9.236378 -3.6400163 5.0999565 6.2804894 -3.5963864 1.1544468 -4.78648 -6.0222726 -8.982181 -2.5219355 3.1224167 1.578943 -0.119591415 6.565864 -6.2802835 2.2765346 0.5104993 5.4944677 -2.221234 2.5555255 -1.1102085 3.0134227 -6.8505774 -1.6262583 -0.7855101 -3.0572147 -4.1275096 9.869837 11.48964 13.200407 0.3519733 -6.2487073 0.6227738 6.2160006 -2.748431 -3.7310843 2.6905057 -4.7528424 10.911691 -4.194487 -0.9300468 -6.549058 -1.8711708 2.1740086 -1.1307238 7.8431244 0.38224885 -1.2581801 -7.999804 -0.2404023 -2.403197 -8.224728 -9.929325 -1.7010928 8.856138 0.7338422 2.7750223 -6.7521005 -1.7991083 4.5975323 -3.8027875 -3.3698654 -4.3004956 -2.7194827 13.176576 -7.2294645 3.25448 -0.27988562 5.42795 10.087921 2.2864532 -1.8117529 -10.898699 -1.1949148 12.4289665 -10.075702 10.554184 7.747205 -0.30170837 6.8490477 7.536623 0.88629174 -14.598072 6.5015283 15.224287 3.2201846 -0.59487295 -6.734063 3.6098053 12.220119 -2.3955069 -3.8501558 0.17586069 8.35342 12.60814 -5.042589 -5.6190066 6.286733 -8.026547 0.32630694 9.648115 -3.9699397 -20.232044 2.6041741 -1.4669669 -2.5564938 8.555801 2.0729213 0.36766538 -10.6954 -4.027679 -1.6386565 -11.398229 -3.3046672 4.7259827 -8.072757 17.381258 6.4866986 -7.742745 -7.6452327 -3.437454 -2.0067961 10.466159 -4.2847424 4.154396 -4.250125 3.7342658 3.0397232 -4.3179855 2.7698224 7.4265738 -1.8069063 -6.317149 -1.7645289 6.4929833 -2.865557 -9.195177 6.3767323 -0.35643023 -0.33848482 11.242444 -1.1140501 0.21144506 -3.6413584 -6.0698023 -1.05533 5.366556 -3.278437 -1.2394938 -0.49200588 4.6449237 -10.985834 2.7870984 5.8258195 1.356055 4.1665525 3.4585276 -5.5060744 9.10817 4.2449365 0.20352452 10.442266 -0.11846936 2.3855407 9.65313 1.8571045 -0.393745 4.5563293 -3.9925187 -1.1097064 5.255167 -15.589653 -7.234927 -6.0261307 -11.020771 -2.0521493 8.184191 -6.496032 2.7123415 -2.8911693 1.4997697 10.545155 3.3276086 -0.81201 -3.542006 -1.214561 -1.8986546 1.488103 2.628577 -4.8351593 2.5798666 -11.064271 -8.441189 0.51054215 -1.6344458 -4.801043 6.238533 3.0264778 -6.4525166 2.1427677 6.416177 6.484954 7.6681695 0.4340411 -6.7283225 2.6249466 5.4346604 -9.00681 2.3356013 -9.10276 -2.5839596 -4.269242 -10.759409 5.211041 -10.444025 -1.3475132 -2.294437 1.0298976 3.814734 5.934505 7.000411 -3.4438593 0.85892934 13.45774 15.444773 -5.6669135 5.668033 7.022084 -2.1163063 -3.353042 -12.888514 -11.864317 -9.286948 8.924958 6.162223 -7.3254156 0.22209984 0.6638539 8.049498 0.07269994 3.661394 -1.7327315 15.411343 -5.223115 2.283318 -7.21353 2.5559661 0.9292065 2.524746 5.4146624	TTT-3002 is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of 3-amino-N,2-dimethyloxolane-3-carboxamide (the 2R,3R,5S product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a gamma-lactam, a hemiaminal, an indolocarbazole, an organic heterooctacyclic compound, a monocarboxylic acid amide, a primary amino compound and a bridged compound.
46173749	-1.9879117 21.568918 -0.6819872 -36.99528 -10.015052 -40.520935 -3.3471463 19.895021 -2.8501318 23.254238 25.235643 -26.894201 10.045621 5.541602 9.168539 -26.509754 13.883833 -7.145501 -62.470177 4.0024033 -18.628277 -36.814087 -26.72753 -40.351273 -24.578917 1.4472764 19.011852 54.2981 -18.903275 -33.591763 0.19676752 -9.723411 9.3532 27.249699 45.50168 22.178219 -5.773655 31.068438 2.0138412 14.397763 1.9376494 -3.8675232 -8.043017 -21.988749 -43.077797 6.2598553 0.7396072 16.169722 -7.949338 40.50385 37.52596 -8.233788 31.874798 33.067463 40.218933 -12.514173 -2.392492 5.5857267 -8.808809 -25.820982 15.71703 -29.387655 19.532467 43.3564 -27.405376 19.098095 22.318079 -1.5554278 25.14153 -4.5380497 13.94704 25.951809 -56.54919 11.530574 -17.432442 -3.1312845 -44.84301 15.260526 12.915936 3.2045128 -41.261356 -13.57369 -18.723314 23.770388 17.717838 -11.229967 11.503472 7.2412624 38.39898 -9.050529 -8.151726 11.16442 22.766993 18.902603 -7.062225 -1.347987 27.969633 -0.37051487 6.1191916 -1.2099216 24.463785 4.49023 -37.864456 -18.836624 -8.540663 7.278204 -11.406357 -6.068251 14.541557 32.161514 -29.658743 1.8502163 -38.20972 -0.82963276 7.395294 -21.444576 -13.033717 23.58494 26.56105 47.067207 37.88679 7.328036 0.95216215 6.254141 19.340984 -69.60738 59.07963 49.09139 -17.187258 37.532833 34.013718 0.808882 -49.402714 46.078896 52.97911 -7.499514 -1.4430261 4.7745223 85.02973 35.42447 -26.590548 -5.727551 0.80242544 33.590366 51.462006 -86.81804 -16.523712 37.468975 -59.365833 5.9670053 -2.071112 1.4268172 -56.88041 27.146036 9.260996 -0.6169506 44.434994 48.74039 72.95163 -26.697435 -70.06654 10.200891 -26.657993 -34.320667 16.527504 -17.003918 48.39206 41.119667 -40.40592 7.6360273 16.45732 47.41998 8.684889 10.657055 -21.085922 -18.741562 66.93447 52.177128 -35.491978 -39.731686 1.3041099 -0.25360262 -34.743614 7.292082 34.656036 12.893896 -13.75437 -1.9959795 11.193921 15.633249 21.101528 50.431503 19.102785 -14.684015 0.25920197 10.458915 26.42445 8.455271 9.186937 11.96 -15.633175 -6.5887504 23.584269 37.838585 0.19674587 -10.322798 15.083725 -2.5411825 14.90996 17.103388 -12.166421 3.903068 -4.783441 -29.33269 9.134973 8.437056 -8.692275 -2.9617178 36.354847 -6.6535444 -4.0888333 30.635162 -29.402607 26.76952 -52.30978 8.202894 -24.975058 18.533733 -10.0355835 22.936956 3.947116 14.221598 -27.102184 -21.12081 12.622361 9.598686 29.14732 -16.31078 -29.135483 -23.427315 0.48163983 15.023192 1.9609191 -17.41491 8.684897 4.4460278 -1.6403227 -9.912715 -19.759865 24.190714 25.370571 5.5243216 -2.3303897 14.103879 3.1431007 -0.850389 25.771868 -34.596584 -8.508651 -3.0232747 -6.478447 -42.320847 -12.849003 -3.0365455 10.19327 15.137932 22.44794 20.575193 32.127823 -19.418995 -14.087448 -6.203522 20.40438 13.168879 27.968575 30.678432 -7.7213955 -5.9711795 13.578407 5.7130117 -34.76902 24.039474 -15.327458 1.4721041 37.514523 -12.617603 -6.454607 -6.4529366 42.431774 17.76802 45.951725 -3.218465 39.273132 -5.28875 -1.1040759 -43.25959 0.0030183792 10.106004 23.501518 14.98953	Lipid II is an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine. It has a role as a mouse metabolite. It is a conjugate acid of a lipid II(3-).
9543155	0.619806 -0.008300643 1.776886 -1.0497953 -3.636984 -2.1862068 0.841544 1.0715649 -0.06712684 3.8056426 1.3252338 -0.25296083 0.25472334 0.21977328 -0.088132635 -1.3606457 3.5702639 -0.42009374 -3.1041462 0.9188429 -2.4964802 -2.6532893 -0.7672762 -3.4808347 -2.3377483 0.20644514 1.6860039 3.4747818 -1.7354759 -1.2650065 -1.1342294 -1.2048794 1.4163846 2.9646523 1.6307497 1.7592467 1.2479043 1.7046759 -0.6540394 3.4758577 -1.4146906 -0.74025154 1.1610336 -0.63973916 -1.1732358 1.3123758 1.8701324 0.03540109 -1.6237848 1.344197 1.999663 0.23498827 2.5909944 0.80508244 1.9071653 3.043337 0.7027428 0.28667876 -0.255788 -1.1767229 1.9142452 -2.440998 1.073052 1.8341825 -0.10208818 -0.71714795 1.6056373 0.47311008 0.6753157 -0.5227095 0.5459868 2.277327 -3.0661755 0.5362975 -0.76742804 -0.48854586 -0.8385074 -0.1387397 0.6289529 -0.35562176 -0.73197734 -0.9516522 0.1997816 0.3545583 1.4190117 -0.99960035 0.93808323 2.7132988 1.1690706 0.8021631 -0.44835192 -0.23783675 0.1778025 1.215295 -0.6716174 1.3390143 1.425103 1.2361966 -0.49381617 0.7777155 1.8071197 0.44362667 -0.38714564 -0.698285 -0.81805116 -0.39534312 -1.7363636 2.4909432 1.7829788 2.7121475 -1.6438911 -0.9481833 -1.8003634 -1.8072814 0.4242752 0.14502905 -0.22748023 -0.24584337 0.25966102 1.1669121 1.0985414 -0.5777999 -1.5568779 -1.3620679 -1.1139274 -1.6953403 2.0097115 1.9992069 -0.24698305 3.041296 1.0044585 -0.9784749 -2.7162132 1.0863386 1.78812 0.9193848 0.9519877 1.1138883 4.1708555 0.120441005 -3.2463615 -0.27177334 1.1021601 2.3994117 3.566443 -4.2856317 -1.6418531 2.5388038 -1.0872041 1.4371309 0.13091335 -1.7551997 -2.3860757 0.93987834 -0.48705027 1.11363 1.5228089 1.5152316 2.5731359 0.24063726 -1.5380613 0.86066103 -1.8899825 -1.7339557 -1.1306611 -0.6374959 3.8805006 2.6163363 -1.7970169 0.0941039 1.2701353 2.153563 0.94808275 0.36658853 0.841355 -1.5747524 3.1780384 3.4314253 -0.8156387 -0.48561394 1.9872693 -1.5720313 -1.3744701 0.99637234 0.021696411 -1.049024 -0.905445 1.3069539 0.5209648 0.5064073 2.1492667 1.9814872 0.85724264 0.25942242 0.5210297 2.9939113 1.3474928 -0.8247191 0.1733411 0.071752295 -1.9838924 -0.8321992 1.8634982 2.3835688 -1.7626125 -0.6431955 0.3787204 -0.11810712 1.3511306 1.1264522 1.5856156 0.9953659 -0.26154625 0.19320998 1.4271151 0.5988072 -2.5235274 0.4207081 2.1394312 1.0726007 0.9323597 -0.5921425 -1.3947668 1.6183276 -3.7046611 -2.195122 -0.10431741 1.9076139 0.28033084 -0.29923457 0.9693743 1.979847 -0.7373884 0.33730432 0.18349254 0.2193275 1.7326095 -0.4767145 -0.97069645 -1.0105428 1.4847306 0.6963957 -0.18322709 -1.0480576 1.344777 0.5493497 0.06008623 0.6606871 -1.6087897 0.30482882 2.4493349 2.9195266 0.5196024 1.9033769 -1.2418163 -0.52050316 0.7564125 -1.9520191 -0.07475022 0.37790012 -0.09245681 -0.123623386 -0.16293341 -0.96582574 0.0045070588 -0.7116107 1.6674657 -0.032241005 2.3984358 -0.7510276 0.05522918 0.6723063 1.3990515 2.0388842 2.7675655 0.045096606 -0.8543334 0.09690443 -1.4515426 -0.0660107 -2.2824273 -0.21399891 -2.9706423 -1.455615 2.1473606 -1.8301952 -0.9338031 -0.70654154 2.1977942 1.8327371 4.1835938 -0.3572359 3.5722275 -1.986657 -0.8701027 -3.4627328 -0.24183749 2.6847692 3.8155391 0.19729352	2,3-dihydroxy-2-methylpropanoate is a hydroxy monocarboxylic acid anion. It derives from a propionate. It is a conjugate base of a 2,3-dihydroxy-2-methylpropanoic acid.
65108	1.1629916 2.1228206 -1.0907378 -2.0720904 0.58066094 -1.0055552 -2.937789 2.0457664 -0.6553117 0.043516718 4.746809 -6.1619925 -1.7059443 3.8096995 0.26956445 -1.3913652 2.0505304 1.1226375 -8.345095 1.0765432 -3.4725838 -3.724418 -0.51965797 -5.0865192 -1.4133389 0.35734177 -0.6296389 6.1556363 -3.1737385 -3.308743 1.4857165 -1.7501044 0.7543174 3.4858432 3.2895603 3.2736113 -1.2581892 5.795378 -1.07127 0.25472337 -1.0467261 -0.48969385 -1.0926902 -4.188896 -2.023352 -1.1217502 1.7040702 -1.2024745 2.5641716 3.5359848 4.396756 0.60726464 2.7825322 3.576385 0.31278825 -1.9619697 0.3412798 -2.8099597 -1.6563256 -2.800523 -0.79545665 -3.3191223 -0.43779302 5.736729 1.9325938 -0.0877715 1.5154738 -1.8394101 1.5625193 3.112236 0.696311 -2.2797127 -2.6405077 1.8640798 -1.1975207 -0.50594145 -1.9476013 6.4510765 3.3332357 3.0732608 -2.4046488 -2.3917718 0.6041878 2.5598512 0.7980773 -0.3884756 0.38816673 0.716586 8.908317 -3.4201422 -1.0966139 0.61729145 1.530747 -1.5217353 0.57298607 0.7469733 2.8823578 -1.8391731 2.7316177 2.3897355 0.9250618 -0.6151589 -3.6293864 -0.8241093 -1.7105657 3.2514114 2.6347919 -1.8064408 0.27920547 5.056872 -3.063033 0.48069233 -5.1384816 0.4264531 2.2962053 -0.6036468 -0.5555924 1.2391394 3.2023697 4.721608 5.3380146 0.43267283 -4.32207 -1.0688406 3.3786077 -7.637354 6.8381367 4.36822 -1.4442009 3.8058505 7.0071445 -2.7920928 -4.871219 4.8124404 7.1954317 2.1661704 2.196051 1.400359 4.4551654 3.8856235 -3.2559052 -0.7657516 -2.8092098 3.658486 6.3202477 -6.358658 -1.7350049 4.3854685 -2.79387 0.69632924 2.8586574 0.79284096 -6.1066837 1.0152533 -3.6485722 1.3654673 4.850375 3.579144 6.221485 -3.1466546 -5.7567263 0.5275231 -4.9653816 -3.6038094 7.304924 -2.6415272 5.2105184 5.713413 -3.957834 1.4768109 4.227689 4.9287014 2.1210198 -1.0399759 -1.0126592 -0.35328263 5.2988696 2.265628 -4.301766 -3.5698364 0.3195746 1.1340036 -3.5661488 -1.1727419 3.2763085 0.5146532 -1.6166595 3.2381048 1.5213051 2.154952 0.91859925 4.44515 -0.072141826 1.2612017 -0.7637973 -0.887785 -0.14555255 1.5244685 -0.091206014 0.44796962 -2.902647 -3.0729153 0.8076961 3.0668347 -0.2951025 -0.8871839 -1.5359881 -1.5934651 -0.37363988 0.9744257 -4.0142827 0.19669497 2.9485822 -2.2551374 2.2474964 1.8230054 -1.9873246 1.1698244 0.34047273 -0.99497557 -0.4217537 -0.39792317 -4.8421326 0.9765556 -8.740582 -1.0092783 2.0889952 -1.3927258 -0.5793745 -0.88298684 0.73267555 3.6035762 -0.70594853 -3.307625 -1.0078151 0.6863478 4.5272427 -0.42306992 -1.66017 -0.42590994 1.0784483 -2.7532682 0.83998984 -1.4616376 2.8190546 0.23238853 4.369675 -0.014397906 -2.0753222 2.3457518 1.7111924 1.3068988 2.9788675 -0.16768263 -2.378393 -1.6961808 3.1977904 -5.434443 -0.6769128 -3.9516532 1.2020485 -3.7000303 -2.5163584 -0.7153589 1.7750307 0.7573341 -0.43831968 -1.9782324 1.8857882 0.39876765 2.00472 -3.4316976 1.754993 2.569156 5.1147475 3.3621366 0.09982465 -1.9572239 3.2178745 -2.1778767 -4.539771 -3.5271134 -4.3641224 1.3720406 5.261638 -0.41715005 2.2922115 -0.87789744 4.3102202 2.5850558 2.7271354 1.7717805 6.588884 -2.2000039 3.53867 -5.2214613 0.62245965 0.86927795 0.6649233 3.9168358	Squaric acid dibutyl ester is a cyclic ketone and diether that is a dibutyl ether derivative of squaric acid. It has a role as an immunological adjuvant and an allergen. It is a cyclic ketone and a diether. It derives from a squaric acid.
21998475	2.7613091 3.4254968 1.6211905 -6.98946 1.7448307 -5.2313514 -1.9509552 5.813572 -5.542808 3.2183833 4.571472 -8.775015 0.07254001 -3.7081997 -2.522039 -4.2715116 -2.6888013 4.2375712 -7.8596005 -0.31319106 -6.7675867 -4.6963696 0.089038715 -12.819538 -2.0333884 7.2032576 1.3189996 7.504681 -5.182762 -5.364046 0.365101 -5.7863545 -1.3607836 5.8270307 5.84757 5.5358996 -4.7855363 13.302414 -2.8180976 8.297418 -3.2741492 -8.349029 -0.25896513 -1.1406056 -9.334993 0.18646884 -2.7410305 2.756939 -0.578968 6.4756618 6.838882 3.8931193 5.467543 5.4284883 4.4384456 -6.484318 3.064623 -1.49833 0.48779842 -2.7922807 -1.1646733 -10.604011 1.8176961 11.114511 6.0771093 0.47159186 -0.19414873 -1.8133253 2.642819 -1.9191352 0.13618973 -1.5428499 -4.658379 5.3272257 -3.1024199 0.5257215 -0.3075086 4.664372 0.8958901 1.4162886 -7.0455313 -2.8085716 0.44138575 5.9997697 2.5295851 -1.6871507 3.3576806 3.7480283 10.209512 -4.1227813 1.8807843 6.666959 3.8652146 -1.1330981 0.4184824 -0.12879701 0.64876354 -0.561128 4.337881 6.622019 5.503194 4.1571836 -4.9130483 -1.8462526 -8.175699 4.6967278 0.69304514 2.146173 2.8163583 8.4103 -4.823266 4.9898453 -7.821694 -1.1414969 1.9079002 -1.4163778 -0.28803968 3.536969 5.854079 8.344224 10.937324 3.3452897 -7.282076 -1.2781718 2.1688337 -11.804474 6.2251697 10.1313095 0.5858746 4.376692 11.109453 -6.620821 -4.17651 3.7555542 5.7159514 -2.8558075 4.1381345 2.4642737 13.204042 -1.8665755 -6.8578906 0.67453915 -0.21616364 5.447467 10.502476 -13.486399 -3.862848 9.441158 -6.1748605 1.9015082 2.7552626 -0.1588125 -6.7725825 2.3576102 -4.8144646 3.3163452 6.491073 9.354294 12.478271 0.21351442 -9.272379 2.3384871 -4.8828583 -7.558189 6.860661 -0.19343689 5.7901726 7.9377337 -4.2396393 6.9934783 3.0806677 8.5020485 -0.8664087 0.976367 -2.1770902 -0.61155176 12.197277 5.236357 -10.795422 -13.599814 2.180237 1.2353163 -4.849429 1.5471665 6.636576 3.8575633 -3.0570989 1.3966222 5.8669224 9.349968 3.175878 12.53332 -3.6333437 0.10152364 -1.9476619 1.8213415 0.9837804 6.430873 4.587484 0.66880673 -7.0585647 -1.1656437 3.3099573 4.085383 1.7056942 -7.679197 1.1652405 0.41611016 0.89096653 1.5985029 -3.4831417 -1.1111746 4.6264343 -7.9509974 0.27478236 -1.7463273 -7.658808 -2.5353007 7.328365 -3.7002513 -3.100564 5.320898 -4.2190857 4.791889 -17.55468 1.4253277 -4.2014523 0.7799998 -6.9313254 6.943802 -0.43356365 2.2169924 -5.459261 -4.441428 2.0261312 0.033132285 10.780674 0.02994439 -3.7079887 1.3100891 -0.0031354427 -2.9047894 3.111936 -2.8068032 4.945622 3.01335 1.9491005 -1.7295176 -4.493113 5.9059687 6.513161 -0.23160025 -1.6509748 3.00551 0.1753993 -2.5891976 6.3564615 -6.8803067 -6.001365 -3.7420583 2.0962672 -5.738112 0.3389022 -4.320031 4.994896 1.0250995 0.4056693 -6.7431293 7.771474 -2.9712975 -4.5560894 -3.5448432 1.8787166 3.2660213 1.5085796 9.011178 -3.0840373 -4.4012737 5.5798373 -4.4526706 -5.6318088 -1.3230299 -2.6994183 -2.7136748 8.482634 3.268473 1.8731107 -0.4734699 5.35125 3.877194 8.7748575 2.878194 5.814954 -1.3728297 2.1320503 -8.851429 4.608365 -0.27978688 4.825616 5.432266	3-hydroxyicosanoate is a hydroxy fatty acid anion that is the conjugate base of 3-hydroxyicosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a 3-hydroxy fatty acid anion and a hydroxy fatty acid anion 20:0. It derives from an icosanoate. It is a conjugate base of a 3-hydroxyicosanoic acid.
24778948	8.327191 14.993228 5.320944 -12.944929 3.8304949 -11.982964 -9.418939 8.04718 -14.032763 12.127374 22.542536 -14.048489 7.859069 2.2399683 1.040014 -9.69841 3.8349996 13.471828 -25.923943 2.5495107 -6.2121687 -7.1313424 0.3377629 -21.021637 -11.908685 13.471856 0.66442233 24.53868 -12.508813 -15.301364 0.16316856 -12.17649 -6.941953 10.287889 23.944082 15.015533 -4.770556 27.874388 -1.9191587 12.313744 -1.7795256 -17.995623 -5.566702 -7.766584 -22.256716 4.917292 1.0300314 3.8933086 -3.8042922 7.9327235 19.821152 7.587895 16.615917 9.638383 11.366478 -16.11734 -0.4083045 -1.3285837 -2.341399 -10.356829 -0.41403204 -22.080269 1.8523387 26.768332 8.632641 4.135199 3.1154451 -4.059902 12.975491 -13.5412655 3.5891695 -1.3908696 -12.315139 9.870611 -2.6798637 6.7407 -10.325003 16.237204 7.491587 7.429813 -11.119122 -0.18353087 2.2425587 17.66306 3.0834053 -0.8852513 5.7644806 5.7204003 26.615965 -15.4963255 2.5830097 9.460416 17.617662 -5.606652 -5.317979 -0.613644 6.6690273 -0.067372635 11.078461 12.249083 11.636016 7.4749527 -9.984512 -1.9978964 -22.09561 9.926399 2.1067805 -3.5298102 10.893097 21.469706 -12.826564 4.6827893 -24.120945 -6.595963 3.7143874 8.378779 -11.5078745 11.28335 14.023525 18.355007 30.050884 2.432374 -5.0048537 1.0269085 14.990317 -44.021164 22.72145 30.546797 -3.0837014 22.935251 23.384611 -16.601109 -10.890215 8.920731 18.262554 -4.5925446 9.682904 3.7359781 29.024176 7.1190515 -11.117832 2.095932 2.6456447 9.215594 24.5497 -33.858063 -6.2337832 25.6203 -20.096006 0.17012632 4.256199 -0.8816956 -22.95846 4.387813 -8.763095 8.404828 6.2403417 23.210798 34.777058 -5.8960333 -23.445318 11.752433 -10.52482 -14.564513 20.616055 -0.16954838 9.411241 23.260681 -11.381818 15.98291 10.797338 21.03279 -1.2612631 6.347513 -3.1752663 0.92676115 32.85325 8.673215 -19.063717 -19.933685 2.0142157 5.97185 -10.889063 -3.2997632 16.019846 7.81281 -8.3856 1.142566 9.024477 15.598518 7.0515065 29.821474 -0.77793455 -4.1582255 2.5892296 5.547349 8.432164 12.528618 9.624232 5.697063 -10.873043 -0.08552725 6.8228917 3.805913 9.066957 -9.885913 1.7217336 -4.9497223 5.2353215 1.4540577 -11.201493 0.7086443 11.029325 -19.605427 0.97729814 -3.229653 -4.347406 -6.118325 21.100414 -7.5254107 -8.471632 17.878576 -13.67539 8.423566 -37.15626 4.9606137 -15.403019 -1.9914383 -9.250296 11.902565 9.913173 7.403401 -7.0590343 -13.952613 6.6673303 1.589396 26.091206 -4.7466435 -15.617882 -6.631336 -3.3653877 -2.28438 6.902966 -7.7119994 4.976162 8.055198 -0.4445858 -0.81572473 -6.682975 21.979183 13.818512 3.1946986 -0.10324144 2.140535 6.700963 -7.6025476 16.495317 -12.796225 -15.840802 -11.316666 9.495135 -11.684243 -4.513919 -11.494135 14.693875 1.5761106 7.101399 -10.934942 17.242996 -7.3772206 -11.787859 -4.7265506 5.1335826 4.299457 3.154636 28.427156 -4.883669 -6.766449 16.497616 -9.812955 -9.693264 3.4484763 -10.649036 0.056988247 17.689491 12.879593 6.2487326 -10.229991 13.128515 12.277453 16.36717 6.593395 13.225739 -4.3923697 12.944324 -10.1445 3.8218124 5.2399592 5.5177813 9.26917	1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:5 in which the two acyl substituents at positions 1 and 2 are specified as oleoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 38:5 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an oleic acid.
5459792	0.84824586 1.957926 1.0063236 -2.2275457 -2.1873384 -4.8601127 -0.04715097 1.7394366 -0.7206476 1.4305743 1.4226173 -2.0786521 -0.116783515 -1.4521103 -1.6740204 -1.9751514 -0.96072024 -0.43431756 -2.9374013 1.5243984 -4.204005 -4.3344574 -1.7380286 -3.2885325 -1.3013787 1.2081492 2.1838944 1.8495088 -0.7814288 -2.9893336 -1.6587572 -4.009196 -0.23322852 1.8913517 1.777232 1.3226484 -0.22719277 2.5577345 -0.36085537 5.109422 -2.1793952 -0.84928465 0.5819992 0.2293256 -2.1861858 1.2489552 -0.0104332585 0.27033696 -1.8515278 1.5130792 3.8226557 0.9974896 1.8097659 2.4433255 2.1972318 0.37900326 1.8019574 -0.41255456 -0.9614928 -0.10481194 0.66816163 -1.3806747 0.8576407 0.75403714 -1.0151125 1.1059926 2.4092267 -0.11101154 0.9975766 -0.76515925 1.8017846 2.272451 -2.7488797 -0.8970672 -2.8751237 -0.87995446 -1.7916934 -0.75069964 -0.25839463 1.3463405 -2.1128194 -3.4564834 -1.1715256 0.20414932 1.4511197 -2.0627306 -0.61422276 3.2001808 0.23233742 1.1257381 -0.65176857 0.6881206 -1.237884 1.273596 -1.5536855 1.6599255 0.7286279 -0.690989 -1.7918521 -0.4652745 1.9712214 -0.5687671 -2.0248501 -2.8867037 -1.7929504 -1.0898249 -1.5410955 -0.4433163 0.033139575 1.0833223 -1.5992422 -1.3084692 -1.9607445 0.76263726 1.7482817 -0.49211562 1.46176 0.13363323 1.6575344 1.3610038 2.8267324 -1.0580647 -2.1498327 -1.6339725 -0.14634211 -1.6623994 2.7403011 3.9704206 -0.26679236 -0.054103345 2.8831396 -0.06096804 -2.5742753 1.1952038 2.2630668 0.64096147 0.23161143 -1.0689739 5.376947 -0.41620952 -0.6344626 -0.44095135 -0.42718232 3.3373818 3.8988256 -3.428053 0.5840263 1.5498724 0.43312728 0.61942416 0.04029698 0.48134848 -3.4107358 -1.1005465 0.80897796 0.41969526 3.7322009 1.2669338 1.9967326 0.15408638 -4.105885 1.5286028 -0.11154944 -2.761091 0.6589761 -3.5451272 3.0896113 0.8822336 -2.2717052 1.5574403 -0.24610785 2.647071 1.121206 0.45532694 0.21526468 -0.55068105 3.2211504 2.935175 -0.4143908 -4.166096 2.7392287 -0.4375386 -2.8677323 1.2459905 0.93073905 -0.72271556 -2.4548905 1.2433577 1.6408504 2.5729554 3.6551528 4.2326293 0.45024592 -0.27852026 -2.5613058 0.96001065 1.6019757 1.430767 -0.1840706 -1.8055751 -3.140978 -0.13331145 1.4071269 2.5044167 -0.19830084 -0.6819422 1.351492 1.115541 2.1369846 2.173705 0.3494712 -0.90723974 -0.19540125 0.13580829 1.6576247 -0.48088878 -3.386194 -2.1167088 1.1809723 0.36917034 -0.016917616 1.4712944 -1.5876081 2.1071723 -3.9669368 -0.7047044 0.08997178 1.1940422 -2.507796 0.8439187 0.24426955 1.8399007 -1.6823924 -0.8912807 2.0029898 -0.6813378 2.4352636 -1.1871642 -0.8105879 -0.09755501 1.89247 0.40478557 -0.6024601 -1.0155286 2.7926598 -1.3734459 -0.49360266 1.5182155 -1.6937063 0.010722816 3.2473097 1.6588001 -1.2467929 1.9410121 -1.2695556 -0.12928528 2.653109 -2.0786517 0.65001696 -0.53194207 1.6178901 -2.4340527 1.019117 -0.8797672 -0.4010626 1.6863468 0.3802119 0.056827947 2.770446 -1.8348637 -0.3803578 1.0402732 2.520757 3.2230475 2.7636373 0.601754 1.2358525 -1.3674126 -1.8900799 -0.9315788 -1.7815311 -0.026426822 -1.2288436 -0.5976216 3.0003142 -0.38521138 0.71638983 -0.4446756 1.2840039 -0.5341517 5.243307 0.5459206 2.3419397 -2.5955503 -0.9029747 -3.1265333 -1.0706794 -0.12353602 3.565753 0.95757264	(S)-malate(2-) is an optically active form of malate having (S)-configuration. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (S)-malic acid. It is an enantiomer of a (R)-malate(2-).
1470	-2.2075498 2.3830178 -3.9029436 -3.8220181 -1.3031037 -7.149683 -5.2060575 2.88119 -1.317769 3.1562624 7.2750607 -7.870117 2.683685 10.850351 6.6965876 -0.36776897 5.6073537 0.68740106 -12.29519 1.844406 -1.5915749 -6.456417 -1.889863 -7.9377074 1.0441563 -1.9069824 0.19663575 11.714983 -1.9979105 -2.2756789 0.41018835 -2.1368656 4.787262 3.6708708 2.4033818 3.895884 0.8537315 2.214619 -0.29906404 -3.2092032 -1.3434677 1.0910709 1.7355716 -7.2953033 0.42264152 -3.606968 7.464327 -3.7988267 0.8314237 7.6729884 6.5257983 -2.2526622 5.0140886 5.929816 -0.29796454 2.4538665 -8.130412 -4.13216 -3.8381348 -1.8588276 -1.69593 -2.3661337 -2.779265 4.451518 -2.5101144 -0.8544575 2.878148 1.906275 -0.45012358 4.3324785 3.4262953 0.1743419 -2.112658 1.2148216 -1.2290386 -4.6264024 -8.622885 9.562284 9.349643 4.1343594 0.12009677 -4.019279 -0.13551772 0.92515194 0.3034948 -2.1058447 1.0543118 -4.7576513 9.5947275 -3.7215366 -1.3012755 -5.0861864 0.5940727 -0.39362013 -0.6645107 1.7305847 2.099553 0.7172624 -4.7671733 -1.7730436 1.4119399 -8.184476 -10.400805 -3.492992 6.5995646 3.0946088 -1.5994331 -3.8030193 2.4467938 -0.169267 -4.001306 -2.3584108 -3.9667666 -2.5968602 7.187287 -6.4192734 1.2216729 -0.28943577 3.8284698 9.129933 3.7936368 1.0624943 -2.1767035 -1.2374816 8.214124 -9.489526 5.869278 7.111193 -3.5462964 3.4887655 2.9695768 1.1338928 -10.42415 1.14782 11.373291 5.877154 -0.6346269 -1.8919158 7.3773804 8.814932 -4.2434945 -2.005417 -1.7861135 6.0733085 8.5142565 -10.342218 -1.7897552 0.30410108 -10.059603 1.404843 5.686629 -3.082117 -16.075974 3.6737945 -1.3190733 0.84774154 7.4801154 2.5423305 1.4672376 -8.567929 -5.5928655 1.1383818 -2.111782 -5.1093445 5.7032194 -2.837813 10.719039 6.091175 -4.2533994 -6.0549297 -0.45335698 3.8372726 6.4623218 -1.1776416 -1.0416434 -2.7989845 5.7470675 3.7263436 -5.099916 3.5801082 3.8148754 -1.7967362 -10.838531 -3.7198327 5.1161766 -1.8685476 -5.528331 1.8411055 -0.64334875 1.5455679 5.1588097 0.9717623 1.6568475 0.3757043 -5.673064 0.037042394 6.0932026 -3.0268662 -0.42395902 0.45145574 2.7101543 -8.563249 3.011613 4.8125668 0.24394482 -0.8830434 0.2012263 -4.0807467 5.110782 1.6047909 -2.0562112 6.448123 1.3138831 -3.3107047 4.757443 2.116171 1.008191 2.0356233 -0.8273083 -3.2837946 3.152614 -6.6108456 -6.817938 -0.1436252 -7.5808425 -0.88731176 5.072795 -2.3098478 1.1664921 -4.366014 4.501185 7.0200257 2.699746 -2.5135465 -2.167324 1.1670675 -2.8751416 0.008642476 -1.5627645 -4.7764616 -0.33824274 -5.301765 -5.236785 -0.062097758 0.39769173 -1.9152479 3.6818047 0.5807187 -3.3684256 2.0381837 2.7423537 7.265685 1.8070743 2.0534418 -3.6267104 -2.0357366 4.068069 -7.1956024 -0.25327098 -5.3916407 -1.4062227 -7.5795383 -6.263877 3.2050364 -8.849561 1.0853391 0.19315484 3.4018958 1.8482617 4.7930584 2.0889444 -3.7911692 0.74140745 11.391375 8.74287 -3.163269 3.7066624 6.737886 1.4032913 -0.804648 -12.304352 -4.3099403 -6.2368736 6.374134 5.671093 -6.4199266 1.7700993 -0.6926156 9.619241 2.8181388 2.0591154 1.6813097 8.408152 -0.5516099 1.4597449 -6.482019 3.7845647 -2.3038728 2.4131637 4.332099	2'-hydroxyneobavaisoflavanone is a hydroxyisoflavanone that is 2,3-dihydroneobavaisoflavone with an additional hydroxy group at position 2'. Isolated from Erythrina lysistemon, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It derives from a neobavaisoflavone.
40619124	9.223814 6.7558956 0.6699919 -3.054752 -5.9050307 -1.706756 -4.642171 -2.0202785 -0.14052328 7.646882 9.652127 -5.4944763 -0.9977639 9.700383 0.36107892 -0.04953003 13.832795 -0.7831519 -5.358664 4.5405307 -3.2930517 -7.949126 -9.499291 1.4940948 -8.09263 1.3145287 -0.34710735 12.230914 -0.7391379 -3.6372728 1.7815775 0.46012366 -2.012076 5.2906594 9.891106 -2.5737596 -0.5570337 5.0009336 -3.0706322 0.8657394 -6.6186676 2.1993022 14.367293 -2.4351265 -1.468258 -1.0765113 0.76821864 -2.0426996 -5.547727 0.48757237 7.4389153 -4.863736 1.276219 1.6467844 0.7635551 11.13546 -1.209366 8.798057 -1.3700868 0.1577023 8.3457775 -6.497023 -4.641208 13.574748 -2.533028 -2.4181843 1.9365035 2.9133983 3.4443839 -3.583128 -4.272819 0.55393636 -5.8668356 -3.2685823 4.9621177 -3.0523634 1.5083249 10.833671 3.7654545 5.202622 -4.3264003 -3.4173677 -1.192196 8.840643 2.623467 -6.277915 1.9492118 -4.3474793 10.487692 -3.1489499 5.10265 -0.016946375 -7.026209 3.558271 -4.2283745 5.950416 -1.2200929 1.7191828 -6.703932 -0.8851863 3.3641121 -9.571232 -6.9469137 1.458896 4.4400425 5.26706 -5.7568645 -9.366442 -3.711733 8.82678 -5.5425634 4.9965177 4.814007 0.5888981 8.552618 -4.497479 -0.6463926 -5.265941 5.8990374 6.445643 0.44759047 3.597089 -4.7398605 -2.7889104 8.2911625 -8.359924 6.5152636 2.019685 -0.3486374 6.446735 -1.5388602 0.43314886 -10.911953 0.82104325 8.327945 3.7411704 4.679104 2.7911317 9.357719 5.062387 -3.49522 -0.94135404 2.8050795 5.269989 -0.66690755 -4.873238 -7.006687 5.725541 -1.5200776 -0.5166321 -7.1150026 0.93678325 -5.419472 2.3268437 5.8175297 -0.41369796 3.1678805 4.5662327 4.5936003 -2.9728892 -3.4607046 1.9467639 -5.3837743 -3.1744947 -11.417701 -0.92013574 8.88388 1.115352 -3.9554741 -4.2122126 -1.8621087 4.3050575 0.26496255 -1.7818885 -2.463251 -1.9279103 -1.8333061 4.74353 -1.1021283 3.355873 -3.7714448 3.827374 -6.973434 1.5113628 5.5949407 -0.8446782 -5.7582965 1.2564154 2.2181444 1.5556165 8.696079 5.3616557 4.3883486 -7.234913 0.81243646 1.9884923 8.690375 -2.2698858 2.667885 3.438237 2.166266 2.7295728 4.8196936 8.282169 4.287283 2.4236605 6.4288225 -0.6133162 3.63215 6.5452147 1.166761 -2.0672688 -5.646231 -7.6769233 5.035396 0.083133034 -0.2423893 -6.379469 1.9822656 5.854604 6.358591 -3.8159008 -3.9157083 -1.3383623 -0.9702008 -8.752364 -2.973609 0.48403007 -0.055992454 6.9646344 -2.4438045 -1.1608753 4.2916355 -2.6873052 2.5163288 4.126588 2.5010345 -0.5144084 -2.2088926 -10.16556 -2.7900498 -1.8924598 -6.892521 1.0040274 -6.8262815 -3.9467692 -1.8188145 6.51164 -3.888352 -4.1965957 3.2100158 2.5421271 -1.778646 2.3247972 0.9830596 8.585227 5.3120346 -4.6870065 3.1634188 -1.9692736 -8.480034 1.112009 -5.210904 -1.2434922 -5.965378 -5.4386487 1.9627701 -1.5716639 5.6423383 -2.8275447 -0.9386871 0.26940233 -3.2572577 11.056963 4.839184 -2.1182024 -1.8602498 2.9005632 -4.9371877 -6.523423 -11.937667 -4.8835 -3.6647215 0.0707345 -1.2661761 -6.2603545 -11.119732 -0.91879374 8.320081 3.1607509 5.3919168 -2.441087 12.441982 5.0806866 -4.0760703 -10.966303 1.230343 -4.735214 2.4837263 7.2259617	Steviol(1-) is a monocarboxylic acid anion that is the conjugate base of steviol, obtained by deprotonation of the carboxy group. It is a conjugate base of a steviol.
71627248	5.3999104 8.407274 3.2766874 -7.9622574 2.3050106 -7.9422903 -3.3731368 8.805083 -4.2335124 4.741992 8.488712 -9.038939 0.116793215 -3.8449035 -2.3699484 -5.7743773 -2.0508091 6.4125857 -11.820417 0.019074842 -8.651082 -5.6620626 -1.6948805 -14.149402 -5.3533874 8.111645 0.19381651 8.933431 -7.8396277 -6.927937 0.2902617 -6.0522113 -2.0754313 6.841609 8.759456 7.038497 -4.777105 16.765892 -3.2786613 7.3753886 -5.1176963 -8.418766 -1.7792507 -4.608584 -11.60076 0.92681056 -1.4139285 3.6096554 -1.816648 6.321468 11.237129 3.6856902 7.6282396 6.7187624 7.639058 -8.677268 2.3557718 -2.1850586 -1.9506551 -4.354413 -0.94203186 -13.321412 2.3889337 14.514634 7.658214 0.9587298 0.7320193 -2.7167046 5.6541686 -1.5615098 -0.4435969 -0.64827776 -7.0360794 7.008264 -3.1129801 0.75833386 -3.947787 6.890121 2.0003664 2.5702069 -7.667262 -3.9432623 0.10710825 5.9319844 1.9343213 -0.87097305 7.2160196 6.4326353 15.090617 -6.35795 2.1152344 6.9549074 6.1902394 -2.2990446 -0.78334975 0.20714475 5.4011316 -1.3770165 7.744755 8.395524 8.160719 6.0892177 -6.4648275 -1.8159391 -11.745088 3.8115115 1.8539284 0.4981131 4.906631 11.325907 -6.280358 4.2960467 -9.2038145 -0.99659467 4.4474125 0.73019016 -2.781844 2.408338 7.9800706 9.349082 14.9130335 3.6528199 -12.531094 -1.0059344 5.0452924 -17.063757 9.721947 13.649109 2.4383314 8.57344 13.156634 -6.9814167 -5.819274 6.178688 9.956062 -1.975245 7.1373415 3.503142 16.49653 0.008580681 -7.2951226 0.49721822 -1.3030914 6.3283777 14.860899 -18.446186 -4.21432 14.937696 -9.655831 2.5389295 5.747672 1.3166418 -9.513612 1.372077 -5.628178 5.6355424 8.856393 14.414854 17.758049 -1.0649719 -12.115824 3.243732 -8.417752 -9.012491 9.465772 -0.5163109 9.168366 9.876532 -8.517736 8.667917 6.8956923 11.784106 -0.5086329 -0.5936049 -3.6637695 -1.7775172 17.53822 6.9455314 -10.448955 -15.187702 0.60383606 2.269454 -6.7291684 0.8545769 7.4319415 4.642408 -1.0994995 1.2641373 6.7446404 10.00133 2.5167048 16.529623 -2.7892933 -0.015873544 -2.408491 0.78287894 2.3669906 7.6716557 2.9566488 1.4252567 -10.928611 -2.3301222 5.437854 6.6007843 3.1899104 -7.31347 0.9107929 1.4285302 1.7197304 3.6535065 -4.725303 -2.087767 5.1618767 -9.821343 -1.5655067 -0.93808436 -7.44311 -0.99021274 13.269113 -3.3746574 -4.8813705 5.4450545 -6.3185673 6.4556394 -21.262838 0.08377459 -5.234235 0.9808682 -7.9124966 7.5169096 -0.05800563 4.6631603 -6.1863427 -5.9557095 1.580366 -0.18121685 15.136634 -0.9908284 -5.072493 0.3594141 0.6333618 -3.0459297 4.3256364 -4.924094 7.337566 3.835496 2.1436894 -1.8883909 -2.4959652 8.281071 7.0080667 -1.0831573 -0.7875257 1.1488835 1.219004 -2.9049964 6.2355165 -10.73046 -7.303299 -4.259088 2.9473796 -6.2563934 0.97675925 -6.0931063 8.059569 -1.4948878 -0.5196606 -7.9273143 8.900438 -5.0496626 -5.0375404 -2.5282521 3.4064412 0.75149524 4.3224125 14.465997 -4.2951303 -9.268315 8.399371 -2.8685608 -3.4026113 -3.5556176 -5.6109133 -3.0977173 11.241349 2.5784118 2.8335822 -2.2431464 6.9832497 5.472856 11.353428 3.172803 8.286511 -1.7144209 5.2138166 -8.782803 3.8149412 0.5524542 6.1204863 7.755006	1-icosanoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-icosanoyl-sn-glycero-3-phosphate.
24778638	6.669365 10.002031 4.688045 -13.358002 8.220173 -11.266125 -4.9713407 12.389823 -9.285934 6.732397 14.218884 -16.472195 3.1143894 -3.0363986 -3.103271 -10.030326 -4.3449817 11.51749 -22.02978 -0.5190274 -11.343364 -9.406039 -0.24813277 -23.85346 -8.24809 15.774844 -1.0725017 18.856344 -12.777211 -13.452357 1.1905394 -11.051912 -3.3928092 11.066195 14.872285 12.421244 -10.037985 31.795801 -3.5683806 13.995721 -7.4647846 -16.480595 -3.6718948 -7.4679213 -22.680117 0.34062254 -1.7979923 4.947831 -0.9702059 9.987399 17.622423 5.0769267 13.368996 8.8586 13.345661 -16.451014 3.3660173 -4.107699 -2.13095 -7.9194217 -3.1635292 -22.468916 4.1690564 25.120405 11.43179 2.970894 -0.3160284 -4.377557 10.026423 -4.794479 -1.6747851 -1.6380907 -11.341923 13.98385 -3.2153802 2.5749547 -7.2050886 11.9216585 2.8882115 5.99258 -13.187807 -3.7659445 -0.5146187 12.4982 3.4274516 -0.38718724 10.645772 9.037988 25.930109 -11.340654 2.824733 13.034207 13.201184 -3.3500676 -1.7024806 -0.4614856 8.728556 -1.6165633 13.6271715 15.761136 12.553049 10.501149 -8.580839 -0.9760338 -22.466908 8.939312 4.740143 -2.386194 8.784654 22.559933 -11.676668 9.456974 -18.828062 -2.6983728 6.8556976 4.690015 -3.5649748 6.6513066 12.400102 17.196442 25.664759 5.8115845 -17.465328 -0.9322483 8.308414 -36.3703 19.321236 25.178413 4.820258 16.356386 23.346663 -15.055077 -9.782984 10.226121 15.4812155 -1.7704364 11.303986 6.884428 29.195335 0.7766193 -14.42588 3.1219943 -0.37818146 9.199089 26.093859 -31.078526 -7.50382 25.627497 -18.03558 3.3074498 9.472432 1.2368648 -17.615505 4.3993196 -12.193847 10.310628 12.26226 24.133522 32.80174 -2.2219074 -20.293056 7.067498 -14.967071 -16.089163 17.701324 -0.005505613 13.025255 21.236626 -11.441075 16.540648 13.81379 21.588823 -2.1614075 3.164919 -5.180602 -2.5345843 33.172104 10.526788 -23.579098 -27.14537 3.111527 4.154388 -10.95482 -1.8817515 14.984544 9.396458 -6.559724 3.7204113 9.457127 17.314468 8.179827 29.47299 -4.912109 -2.267702 -1.8937781 0.6454735 1.9457371 15.0077505 8.465514 3.8498318 -17.615345 -3.6289105 7.355032 7.9006114 6.6555557 -12.520191 2.0509775 0.7238956 1.8150437 4.8292623 -10.646724 -3.6708658 8.88584 -17.842653 -2.7709303 0.4004507 -13.489927 -0.22520849 22.144152 -6.153419 -7.4976215 12.018834 -12.174798 8.500839 -36.784016 1.2303705 -11.285167 0.2556837 -11.138551 13.714636 3.6081963 7.428816 -12.166181 -12.497649 3.979299 2.2214582 25.78932 -0.2769507 -10.780686 2.2078028 -1.104564 -4.4833827 8.095372 -7.5134215 8.448277 5.7654605 5.098438 -3.92156 -5.9456525 14.451817 9.929413 0.7203913 -0.640577 1.8029544 2.8495436 -4.169234 10.92416 -16.547499 -13.406415 -9.820563 5.7654037 -12.042279 -0.20466882 -11.65985 17.135382 -1.3177924 0.30135387 -13.969592 15.289142 -7.3735824 -11.709201 -6.1402745 7.3805547 4.3836594 5.6006103 24.238544 -8.403869 -13.074116 14.667447 -8.683733 -7.0867596 -5.414273 -9.290327 -4.598109 17.65485 7.648901 6.509737 -4.5323267 11.4478 8.566016 19.706244 7.062729 13.302549 -2.8222382 11.179508 -16.662252 6.403175 2.7661939 9.682675 12.870231	1-tetradecanoyl-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:0 in which the acyl groups at positions 1 and 2 are tetradecanoyl and docosanoyl respectively. It is a phosphatidylcholine 36:0 and a tetradecanoate ester. It derives from a docosanoic acid.
6327657	-2.1158988 7.1057343 -3.0660713 -1.0783513 -0.7752078 -5.386817 -5.8015437 2.4411097 -7.4993258 3.065926 4.044467 -2.5237195 2.2511504 3.8498943 4.5768366 -4.1208425 0.69941694 -0.028899308 -6.5596294 4.633178 -5.7247276 1.9522116 0.26675838 -4.739199 -0.43402907 -1.6401694 -3.237412 4.735729 0.16351692 -6.4108634 -4.508029 -1.633486 2.7131348 1.309314 -0.888793 3.0385022 5.02267 0.42807168 1.6040528 0.40572736 -4.521548 2.8558552 5.1337013 -3.2042406 -4.7587676 -2.931195 9.219494 -4.8596377 -2.953021 0.098064534 8.493577 0.25751394 2.2999084 1.6378145 -3.9291134 -1.083351 -3.5521667 -7.2857847 -6.8205113 1.2147374 0.39391714 1.8303589 -0.11182842 2.2063699 -1.3705618 5.482024 -3.3132136 -0.35880965 -2.5433266 2.3400004 -1.8777378 5.66011 -1.9996884 1.0378191 -0.714089 -0.7336402 -2.2286096 5.7495117 2.5693276 6.2447667 3.4496796 -2.8116646 2.8059235 0.7735387 -4.993507 -3.0567183 3.627802 -5.9112573 6.9561043 -0.6347353 -0.0038371272 -10.21507 0.1267207 0.9348657 1.271774 1.6692995 -0.8445504 -1.5135254 -8.594615 -0.99365455 -3.9203322 -2.8904748 -3.1766434 -2.435227 3.6537228 0.5876291 1.7028675 -4.6687336 1.7258928 0.4804223 -0.2743026 -4.9433093 -4.0467305 -3.0362527 4.307908 -2.5827608 5.1003947 0.25325 -0.15487677 3.8679004 -2.5171275 -0.8694977 -5.025497 -0.39402902 7.178166 -6.0683937 0.6892786 5.1432858 2.7552764 -1.3741795 6.439059 -0.30477476 -6.9244266 0.056043997 3.8829253 3.039076 -3.0927951 -7.3535204 -2.855721 2.2511263 -1.2010953 3.0094233 0.32786998 4.2415338 11.56121 -4.7322016 -1.7267238 0.69836575 -4.170751 2.2333143 12.096853 -8.939455 -11.899704 2.9563925 -2.983571 0.9309398 1.4140079 -1.3786914 -1.0757619 -8.997054 1.1130253 -1.7877825 -4.49562 -0.18136278 4.164069 -3.1531765 11.7161455 3.6486752 -3.2530885 -3.1350095 -1.9914968 -5.0283203 6.037508 0.7331686 6.237754 -5.6600256 3.529715 -2.3885615 -7.2723417 -1.4680344 9.609596 1.0462569 -4.8576865 -1.2770543 2.651939 2.6537097 -9.642612 3.4418166 -3.0731685 -0.16125189 7.1691165 -2.5707636 -1.0486808 -3.9958236 -4.979623 -2.7436097 5.3941393 0.4491286 -0.35585696 -0.25445116 2.2961552 -10.839743 2.5648112 3.0866923 1.7121817 0.31171638 1.7255814 -3.6221433 6.3368626 4.5748057 -0.19398057 9.374046 1.9790425 1.8545195 7.059345 0.7738244 -4.910159 4.372148 0.6426255 -2.157972 4.8023925 -11.209014 -4.1230984 -4.175686 -8.771488 1.6144146 6.2919874 -2.5430355 1.1253315 -2.4830596 3.3025165 11.099997 4.4034586 -0.10594088 -2.342031 -1.0891377 -5.8595033 0.96653736 2.8123047 -1.2386286 -0.55081517 -6.9090242 -4.432542 1.7188344 -4.042395 -4.2075424 3.5709162 -1.8973365 -7.7955747 2.3709908 0.94565195 6.6245704 6.597339 -1.2312523 -2.941539 1.3668041 3.1508217 -3.2317383 -0.34853414 -6.5243735 -3.148917 -0.3083771 -8.101456 3.5284731 -6.2043195 -3.8472157 -4.1557827 -0.23809704 1.1694294 5.4621615 1.0386772 -1.0273886 2.084489 7.4786196 9.940835 -6.4795814 4.361065 7.277289 -0.077586904 -2.5776188 -5.82626 -9.519799 -6.3094068 8.339788 3.702895 -2.738547 4.5557265 -0.36087203 2.8863676 -0.20221472 1.6646641 1.6110609 5.566179 -2.9449322 3.5679257 -2.395778 1.6849488 0.96053207 -0.25335243 2.9568505	Fentin hydroxide is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a hydroxy group. A fungicide used to control a variety of infections including blight on potatoes, leaf spot on sugar beet and alternaria blight on carrots. It has a role as an acaricide and an antifungal agrochemical. It is an organotin compound and a member of hydroxides. It derives from a triphenylstannane.
13898	-1.4073002 4.4961257 -1.8713802 -1.0139391 0.10448614 -3.801292 -4.7410636 2.0077548 -4.343474 1.708278 2.574588 -2.4677887 1.4538028 3.4882133 2.430313 -2.145559 1.0509648 1.7920339 -4.4756284 2.3532343 -3.2014623 0.26541147 0.048084684 -3.6910124 0.34685555 -0.71804625 -1.9056631 3.2704809 -1.175307 -3.7236805 -2.2343452 -0.22902021 1.6001302 1.0358908 -0.64253783 2.8413708 1.8845205 0.39353743 0.3404203 -0.086343184 -1.7013599 1.4357604 2.769068 -2.833403 -1.9803882 -2.2700043 5.691336 -2.755192 -1.397971 0.054228954 4.9435983 -0.14463936 1.7632161 1.8885149 -3.1725602 -0.50494677 -2.753994 -4.50479 -3.8479517 0.7082852 -0.6442639 1.1808105 -0.98814505 0.86863387 -1.3546401 2.674328 -1.5294838 0.3847737 -2.1441698 2.6853063 -0.3739221 3.0238929 -0.79091084 0.0018361211 -0.21212214 -1.2925628 -2.4828703 4.396189 4.1537786 5.427466 2.4851434 -2.0472364 1.8881161 0.80509025 -2.411662 -1.1544142 2.0630677 -3.1878753 4.7849965 -1.1170266 -0.24805814 -5.5034256 -0.8643757 0.3893732 0.49225664 1.0609609 -0.7633959 -0.7750921 -4.86105 -0.19969252 -3.1398323 -2.6043038 -2.8290632 -1.4742328 3.3323302 0.7822698 0.48828223 -3.3017776 0.87944967 0.941813 -0.88822985 -3.6071165 -2.9932735 -1.9861399 3.8301764 -2.0211067 2.8559854 0.2135298 0.3690493 3.2403033 -0.09235131 -0.90016097 -3.75995 -0.6119378 6.0943966 -3.923151 2.3856099 3.3489628 1.4683394 0.069063194 4.089892 -0.20226872 -4.9654565 0.40351862 3.9690309 2.5226846 -2.1589367 -4.6281486 -1.3362243 3.0184534 -1.5088998 0.73130167 0.14339179 2.993404 6.5201554 -3.1781812 -1.4336971 0.15009004 -3.4222739 1.0263293 7.63163 -5.2449355 -8.156116 1.6827201 -1.1728599 -0.8575021 1.5594847 -0.8723111 -0.7159213 -5.933884 0.8844086 -0.5841367 -3.4391868 -0.5537096 3.1708422 -1.5015081 6.8716893 2.2462518 -1.9370506 -2.5813508 -1.0749811 -2.1858945 4.2248363 -0.5264952 3.4294202 -3.416135 2.7724795 -0.9111222 -4.08861 0.60301995 5.9113226 -0.11540046 -3.9076438 -1.6509832 2.1200085 0.64552623 -6.108692 2.8857148 -1.7124567 -0.6123089 4.9358497 -1.7662214 -0.2563001 -2.2002506 -4.21865 -2.4940963 3.3427744 -0.4207977 -0.74109447 -0.17408156 1.4473566 -7.6302714 1.3252993 1.74453 1.2102706 1.4838558 0.7174509 -2.8632922 4.616998 1.4114487 -0.51359844 6.8244042 2.0576031 1.6921656 4.547265 0.6289642 -1.796939 2.3800545 -0.23503307 -2.0610235 2.5134785 -7.3159857 -3.3266943 -2.9014113 -5.5293703 0.6957825 5.285368 -2.2344062 1.5972853 -2.606732 1.8110904 6.8402805 3.126146 -1.1520498 -1.3611616 -0.5220961 -2.9203646 0.49113506 1.7813071 -0.9334377 -0.33063704 -5.2161837 -3.8168902 0.7710142 -1.6348075 -3.330516 3.1372058 -0.23314065 -4.1413026 1.7945268 1.6058347 4.47819 3.764452 -1.6652751 -2.1891372 -0.08230818 2.6581428 -2.5119784 0.28365156 -5.134212 -1.03193 -1.4593945 -5.339648 2.5362566 -4.60582 -2.179731 -1.7801852 0.6827055 0.67355055 3.5996957 1.2865828 -0.7382455 0.9072666 6.3983626 6.843644 -3.5022006 2.9481742 4.1525664 -0.2858451 -1.5825634 -5.1021304 -6.548805 -4.0244274 5.7021694 2.3376374 -1.910697 2.8677409 -0.3932888 3.588635 0.15662196 0.7987536 1.2991908 4.064157 -1.9353368 2.046445 -2.0050542 1.7185956 0.9616593 0.2663776 3.0127158	Dibenzothiophene 5-oxide is a member of the class of dibenzothiophenes that is the 5-oxo derivative of dibenzothiophene. It has a role as a metabolite. It derives from a dibenzothiophene.
87094728	6.0364556 21.768312 4.171306 -7.414599 7.9107985 -25.920765 -2.934681 16.184093 4.217932 13.510296 15.35408 -16.701927 -1.7445697 8.141117 5.2980947 -8.455744 6.791432 -0.3704274 -35.38391 14.795668 -21.434128 -19.272139 -18.266829 -18.8532 -16.719093 7.811123 4.627258 19.083014 -8.37043 -15.292204 0.5282719 -1.2227983 2.5462844 17.406033 20.382347 9.284515 2.824182 21.592913 -0.66719383 4.7780385 -13.499897 -0.2514159 -5.463076 -8.159422 -21.652962 -0.17740889 6.67359 1.3326702 -1.7412182 12.659223 21.218481 0.9353846 12.94882 11.858667 19.095564 -6.524066 4.07776 -0.47379857 -8.1627655 -14.307488 4.3460097 -15.60718 13.386012 19.77901 -3.7366958 -0.8050202 6.08211 0.94961226 5.5108643 4.2965417 0.5247567 7.612049 -22.299273 11.044828 -1.3763033 3.4382062 -17.765223 10.961797 5.9120736 7.0243273 -10.63656 -9.722087 -0.4362648 10.81957 2.84527 -4.12731 13.97193 7.316032 19.536526 -11.042162 -4.040392 -0.619229 7.858524 3.5625937 -5.4698696 0.06927264 14.106794 -2.8621118 7.1146693 4.3876395 11.704937 10.131187 -13.301447 -2.9455376 -2.2247598 -1.4175243 0.8824617 1.6433096 7.120961 24.03249 -19.213303 -3.7838264 -14.069587 -2.9890656 14.164331 -3.5571356 -3.297869 3.7941194 14.573558 15.095973 19.180649 0.21116164 -27.322477 -0.92982465 11.278946 -23.482012 30.241339 17.812845 -4.789535 21.469969 16.10873 0.07673464 -19.426788 20.770988 28.48376 -1.1074197 7.922624 1.3261735 30.62956 15.749552 -3.8094003 -5.739511 4.0463166 17.913256 30.168903 -26.031794 -7.6132655 27.986942 -25.377264 5.1612806 16.912691 0.16669637 -25.801636 5.4579353 -8.8704405 6.6786337 22.056461 23.424732 27.051514 -12.177947 -16.342415 1.3378005 -23.538454 -11.64661 10.213453 -11.0717945 32.745464 13.015496 -16.563852 -0.5377391 7.4898853 14.859293 12.5462 -6.2236276 0.5478452 -6.03915 28.01515 11.303788 -5.442368 -8.229828 1.8568088 -2.6865861 -8.470582 -1.2297666 17.585493 2.989321 -2.7243357 -4.0116787 4.935166 0.72297513 16.334894 15.068956 2.491074 -4.8464766 -4.7765417 8.269608 3.1833236 -1.9465702 -1.6818562 -1.8719612 -9.1445055 -10.860231 13.119261 16.819777 3.789258 1.5963097 2.4123263 -3.813923 12.311162 14.003921 4.3701797 4.428585 1.5011386 1.8279371 0.53685796 12.355399 -7.830746 7.872667 14.515957 -3.0954034 -4.731819 -7.0613008 -8.366377 9.912347 -21.370373 -9.75733 -7.7240167 2.803643 -0.20157504 0.035783835 -0.014020234 13.161564 -8.203306 -6.792552 0.2860149 1.750998 20.488451 -3.5781865 -5.1486826 -5.3962116 5.843881 -0.16260171 -0.07627925 -5.93132 14.38314 -1.3769753 1.1862862 -9.837161 -5.3187194 -0.004228562 16.140717 8.49157 4.792865 2.0783944 -2.8061311 7.242208 6.410287 -22.027681 -6.9123526 -2.8581626 -2.5729668 -10.950716 -4.52359 -3.9396808 8.166217 -3.1868043 9.150163 0.8608546 11.242631 -7.3818216 -0.45012274 4.5318384 12.1463995 -2.1144764 23.286894 8.263114 -4.8348126 -14.627708 1.8791838 1.1524185 -0.10586969 -6.4683785 -8.030168 0.9422132 15.025288 -9.282346 0.39173707 -6.690207 10.528545 -4.913136 15.952573 -3.867936 17.275105 -7.2684135 2.7175918 -21.25212 -1.5584924 8.351984 7.708301 9.046901	3-hydroxydecanoyl-CoA is a 3-hydroxy-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxydecanoic acid. It is a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of a 3-hydroxydecanoyl-CoA(4-).
9547179	3.9003353 8.794714 1.8420448 -6.42881 2.4177575 -7.879314 -2.1799228 7.785819 -3.6110675 4.3420157 7.249223 -8.493756 0.46682644 -2.6589482 -1.9740543 -3.999749 -0.6706532 5.768069 -12.461405 1.6025864 -7.344959 -5.455107 -2.0137153 -12.662362 -5.0329576 6.9858413 0.22709227 8.625667 -6.658278 -6.038256 0.7893669 -4.3665805 -1.4684886 6.6481442 8.344622 6.41826 -4.16436 15.283713 -2.717142 5.776199 -4.3089075 -6.4957457 -2.2310283 -4.4235744 -11.681888 0.089838535 -1.4850898 3.625197 -0.95457226 6.8421245 9.397665 3.9772818 6.3344827 6.325812 7.132469 -7.574338 1.8832767 -1.1716267 -1.5350511 -4.8156247 -1.269793 -12.598982 3.7368217 15.151844 5.5869207 0.86726505 0.07408893 -2.508162 5.4710145 -0.10360386 -0.49058926 -0.02101487 -7.339628 7.396378 -2.055503 1.0705922 -3.6608407 7.3483787 1.5725724 2.925512 -6.756149 -2.8021228 0.29480538 6.2683463 1.3949933 -0.9651226 6.722047 5.1388884 14.401349 -6.757779 1.6831788 5.712221 6.011801 -1.5845836 -0.06687551 -0.17773384 4.944546 -1.6875355 7.301136 7.2672563 7.7538357 5.8011165 -6.849869 -1.9562405 -9.626509 3.3876154 1.8638309 1.3831731 3.9648237 10.612526 -5.431128 3.6038508 -8.704965 -1.1323733 3.2253575 -0.55130583 -2.7663066 3.2727578 6.8030143 8.874155 12.549047 4.1609907 -11.701281 -0.7941083 4.510296 -14.955839 9.300935 12.466146 1.1805761 8.279571 12.15087 -5.4562607 -5.97808 6.5341096 10.692264 -2.48032 6.2156405 3.5431545 15.900868 0.96635556 -6.976339 0.6424918 -1.0826906 5.783734 14.374967 -17.453856 -4.9771233 13.839964 -10.105275 3.069736 6.0890813 0.81760997 -9.659726 2.5658207 -5.9590936 5.63015 9.354387 13.743782 17.412008 -2.1332963 -11.675564 2.1512392 -8.774505 -7.743313 8.450436 -0.26172107 10.574408 8.910223 -7.0655146 7.249792 6.36051 10.947106 0.43283105 -0.38637754 -3.5573916 -1.2497747 16.995043 6.3439126 -10.784167 -12.875433 0.50267404 1.0620208 -6.3521295 1.5049945 8.734426 5.0144486 -0.4005597 0.6111922 5.497831 8.183425 2.9982412 14.65178 -1.6057471 -1.142337 -0.8048897 2.1568494 2.6180325 7.00999 2.5908074 1.1429262 -9.401113 -2.1388712 5.6176467 5.439759 3.1488047 -6.516077 0.52403754 0.9684049 1.0397947 3.6894739 -3.169768 -1.250377 4.6881227 -8.938088 -0.6040613 0.114092 -7.6568155 -0.31581903 12.395858 -3.7139533 -5.1149406 5.111292 -5.2462254 6.6051407 -19.33194 0.2127235 -5.9856596 2.0362852 -7.025282 6.770361 0.79885304 4.0001554 -6.280472 -5.045167 0.35581082 -0.108141884 13.52161 -0.49343318 -5.791056 -0.304838 -0.21459423 -2.3794155 3.871739 -3.7308877 6.5964828 2.8461149 0.910732 -3.1364872 -2.3406472 7.2281127 6.5524254 -0.512016 -1.1979413 1.4570875 1.1571482 -2.5148358 5.561534 -10.508753 -6.9259586 -2.9375162 1.7374879 -6.4835625 0.16830611 -5.2112794 7.395634 -1.5005984 1.2856791 -7.6488156 7.618437 -5.24085 -4.5583615 -2.369925 2.4481616 -0.38111052 4.2390604 14.123042 -5.3799033 -8.7639265 7.52435 -3.0256214 -3.1901734 -2.8985474 -4.721097 -2.4797323 10.072345 1.604507 2.8421566 -1.7517462 7.0354295 4.4712853 9.276951 0.48488203 8.117704 -1.7238129 4.1935835 -8.580638 3.3767483 0.28661376 6.030429 7.258022	1-stearoyl-sn-glycero-3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as stearoyl (octadecanoyl). It has a role as a metabolite. It derives from an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-sn-glycero-3-phosphate(2-).
49831805	-1.5329355 3.4612684 -0.55690956 -5.819602 3.1252382 -7.854922 -4.523794 4.971164 -4.5351458 2.688653 5.11699 -9.149689 2.1483598 7.2273326 4.6682734 -1.4681299 1.923052 2.5096512 -8.988859 3.1363468 -6.0701013 -5.367767 -0.0013519675 -10.523893 1.3932623 1.7347513 1.0231382 8.484613 -4.887258 -2.655036 -1.1688789 -2.272446 1.8418792 3.5486147 1.0408055 5.038494 0.7717784 4.4153976 -1.5395973 1.1280384 -3.0065992 -1.5827055 2.18649 -4.8969254 -3.7580001 -1.9483417 6.0510383 -1.5114263 -0.05037362 7.725613 5.661516 2.718393 2.62051 3.5370555 -1.5950154 -1.0946382 -3.773548 -3.8692067 -1.959505 -1.0724565 -3.589604 -5.034105 0.2028022 4.2486954 2.051647 0.2075156 -0.6145239 -0.9714104 -0.7555535 2.9991837 2.0558083 0.68919533 -1.4460032 3.7075312 -3.0324082 -3.0235367 -3.926522 7.7329235 5.887412 5.8866863 -0.5426898 -3.4633381 1.550149 -0.3524779 0.31882137 -2.031439 2.9872139 -0.6704322 9.9546795 -2.9872012 0.090204716 -3.5676157 0.70031077 -0.98825 2.075665 0.77397496 -0.13270837 0.20527726 -5.8166194 1.9260918 1.6257858 -2.0845947 -7.368502 -3.8963664 3.2801623 2.713268 -0.86914116 -2.137005 2.415365 1.678809 -4.9253993 -2.684116 -5.8981676 -1.445812 6.2647085 -5.0230827 3.7649002 0.13955313 2.4303908 7.7021623 4.469265 1.8746481 -7.6422825 -1.8205 7.0356746 -8.020748 3.847664 8.947352 -1.941202 1.3450321 6.625749 0.02529864 -6.913597 -0.3032552 7.9883704 2.5318587 -2.2912848 -2.321939 7.5731807 2.4126723 -5.1221795 -0.37703526 0.32766244 4.9837055 10.825579 -10.311522 -1.6488127 2.387204 -8.038108 3.3944476 8.759929 -4.4892664 -12.207664 2.6076016 -4.50171 2.824985 5.8133554 4.0001445 2.9053729 -5.610369 -3.7377794 0.75620675 -1.7938042 -5.545236 7.7760963 -1.664543 10.79414 3.8737507 -2.414729 -1.8537115 0.12033093 3.5259056 5.029993 -0.98639625 1.0406593 -2.9884858 7.6545844 0.93752223 -9.085493 -3.150429 7.3034277 -1.7605062 -8.962728 -1.8099102 6.2176604 0.8263419 -5.1181946 2.0925207 0.5264989 4.298987 6.9655313 2.666984 -1.6707876 -1.5545038 -5.6390276 0.6377815 2.86187 1.3317081 0.5430948 -1.543194 -1.3219361 -8.420067 2.633682 2.6131666 0.22510985 -3.1167018 -0.49360225 -1.5251881 5.9433823 2.6194913 -1.3314878 5.5186095 1.9766111 -2.5930243 1.8844385 0.20469317 -4.961102 2.3258035 2.3313303 -5.721132 1.0382488 -6.10782 -5.9898915 0.02768594 -11.420736 0.2808504 3.6112552 -0.49098206 -2.0629344 -1.8267931 2.4781692 7.6140633 0.21020943 -3.726088 -1.9240139 -0.13818185 1.4459975 1.0331577 0.15200031 -1.2667142 0.41582647 -4.4288197 -1.6793095 -1.1141038 3.6830075 -1.5350193 1.4304634 -1.3878942 -3.6178875 3.9840846 3.3899782 6.2063684 1.424238 2.150575 -4.01294 -1.810767 4.607852 -6.7449594 -1.7288694 -5.023806 0.37839618 -4.9392695 -4.6897297 2.151703 -4.246044 0.0909694 0.5470786 -0.61820805 3.4536252 3.1478195 1.0367255 -2.1529427 -1.1466024 7.534721 9.301381 -0.26202005 2.0095046 3.5430017 2.690632 -0.7689192 -7.5013237 -7.0691147 -4.4952793 4.379933 7.521254 -3.0749776 3.7943077 -0.45355627 7.429036 1.4527308 2.7404463 1.8437079 6.818346 -1.8656929 1.1625981 -6.423222 4.001362 -2.3499315 2.8051891 4.731366	(-)-(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol is a diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.
7048	-0.50820404 4.4393864 0.20915273 -1.4663007 0.5657545 -5.241853 -4.651282 0.94730604 -1.5629371 1.7761883 5.4534354 -3.4670043 0.65714705 3.8519616 2.3611047 -1.009769 -0.41860372 0.35280514 -4.7298203 3.413479 -2.6719403 -1.8108267 0.4799559 -3.0268831 -2.0518622 -0.8363688 -1.2896936 3.4597409 -0.65179384 -1.9888887 -1.017412 -1.6591098 1.5314363 1.2737775 -0.07068106 3.3368206 0.59758306 2.43366 0.36132714 0.7881381 -1.7436724 0.2504028 0.30091792 -1.4553912 -0.0076571703 -1.3634773 4.462717 -3.0307672 -1.355559 0.27979016 4.850741 -1.1544269 1.7779499 2.2842903 -0.27138525 -0.9236205 -0.19702058 -2.0614734 -4.1971617 0.18427174 0.19006895 0.17754987 -0.7869946 0.65894604 0.8583497 0.875888 0.8214906 0.81839895 -0.24339774 1.1352267 0.16109595 -0.81755745 0.30760396 1.7886076 -1.0506655 -2.145285 -1.7870014 3.470335 4.6248617 1.8009124 0.08839367 -3.833943 -0.78085923 -0.33848223 0.29153866 -2.496607 -0.74186707 -1.3477294 3.5870242 0.94231504 -0.8320603 -2.2111025 0.48483145 0.871013 0.16369298 1.5289915 1.5587082 -1.3802977 -2.0236244 -0.23822492 -1.4910874 -0.8693962 -1.9866533 -1.7062947 -0.8950896 0.8612294 0.6267391 -4.6042824 3.0259318 0.13207358 -3.4147613 -1.983239 -2.095601 -0.42092198 2.617425 -1.5157393 -0.8365241 0.040711857 0.26700965 1.948436 2.3469443 -0.18615614 -2.7677362 -2.9932373 4.7247496 -3.443626 2.534569 2.7524 -1.1140525 0.5519921 0.21178146 -1.9047824 -4.0127115 1.618664 1.5520046 2.6919112 0.13068642 -4.3962927 1.6175698 1.9131444 0.41861668 -0.30068734 -1.2404711 2.2173746 5.9224463 -2.5375388 -0.0493445 2.9923384 -1.5587933 0.8865544 4.1433086 -2.6792362 -5.2304 -0.2598276 0.09337143 1.5626462 2.1907687 -0.5064925 0.23734792 -2.0864453 -2.5003712 -0.021282578 -2.851463 -0.15470682 3.0210881 -1.6323733 4.9976 3.510901 -3.6045856 -3.2764807 2.0990105 0.7044053 3.2040458 -2.1419172 3.856267 -1.7633793 4.913586 1.8639355 -3.7789896 0.23776598 3.018302 0.16122213 -3.3498933 -1.3399445 1.0546036 0.74992275 -4.411087 2.3202682 -0.286898 0.08373633 2.4470167 0.25486308 -0.44926167 -2.1771905 -5.0843434 -0.6823258 1.9085665 -1.3707577 -0.641375 -0.44159377 -1.0904156 -4.1203194 2.464619 2.2701383 0.8030912 -0.41928598 0.6142942 -0.80905014 3.10094 3.316742 -1.9909613 3.5345752 -0.31545258 1.5628957 1.9895554 -1.0618674 -1.061886 1.3338454 -0.5143819 -1.262233 2.103308 -3.5626204 -2.7981796 -1.686966 -2.473833 -1.2290565 6.6870685 -2.663259 1.0428697 -3.0419183 0.9358411 5.733577 1.0340129 -0.31698948 0.18228236 0.48585752 -3.1998775 0.96561897 1.082778 0.14318265 0.8867334 -2.7651043 -1.9803836 0.3081283 0.5186064 -1.1183149 3.2554398 -0.11517753 -3.0441184 2.2609196 -0.805419 4.226291 4.447186 -1.9564892 -3.6900094 -1.7507193 2.010445 -3.4014962 0.6707319 -4.0965323 -0.021718457 -1.8807421 -1.4469084 2.099535 -2.666834 -1.2722954 -1.7265952 1.711009 1.1120002 3.0106032 1.7164336 -0.60689294 3.030727 4.9186153 6.3800955 -2.6347814 3.890764 1.7740351 1.7667983 -0.7668006 -4.951326 -3.5603747 -4.303117 3.1238782 3.0421925 -1.3222207 2.9844792 -0.59195083 1.6281577 -0.8397937 3.2405016 2.0433476 3.036106 -2.8137326 3.4130983 -0.6483905 -0.5667657 -0.4923237 1.5749599 2.6022193	2-nitroanisole is a member of the class of 2-nitroanisoles that is anisole in which one of the hydrogens ortho to the methoxy group is replaced by a nitro group. It has a role as a carcinogenic agent.
3009	-0.1042123 1.8832833 -1.3364642 0.028209552 -0.14034197 -2.7380888 -2.9769359 1.3186102 -1.6330569 2.4048443 0.46661344 -2.7552018 -1.4891059 1.0865095 -3.2092254 0.45336577 3.4890966 -0.86814326 -6.201411 2.25569 -4.46007 -1.7733455 -0.41840014 -4.434169 -2.9413486 1.8227272 0.39256006 2.9206078 -0.4222214 -1.3655144 -0.62698925 0.8713465 2.5521944 5.236518 0.9606105 0.82291216 2.0778399 2.2692838 -0.8140511 1.8053076 -2.1255558 -1.4856856 -0.88073653 -1.000481 -4.7338157 -0.5904339 0.33654803 -0.27852753 -0.55000716 1.1855035 0.82489014 2.4203858 1.301973 0.6771868 0.9088665 2.6705801 2.1414444 -0.9577073 -0.36013556 -4.1443787 0.94131243 -2.529939 3.694917 2.9671617 -0.38996813 0.5211264 2.547286 0.94443816 1.5068166 2.6497133 0.4788711 2.8905563 -4.224726 0.9151852 -2.3357222 -1.4491657 0.7793349 1.4470308 3.4562197 1.3095225 -1.241074 -0.89830273 -0.82853514 2.486677 2.444487 -2.839676 1.8109748 3.78292 5.46721 0.30054268 -2.754539 -2.4958398 -0.03747385 0.51676387 -1.5941945 0.6595341 1.6118143 -1.2477484 -0.20689441 4.038661 4.6059465 1.1142195 -0.5210716 -0.8092305 -1.849902 0.96230274 0.1359535 4.7238016 0.54345447 3.9618979 -1.6168509 0.38556874 -1.9763695 -1.6414462 0.04315831 -2.421792 -1.1243451 1.7377774 1.2890549 2.0432293 2.0236783 -1.0604095 -3.6611724 -0.17268027 -2.0455897 -1.6589363 4.2110405 4.4327517 -0.98107904 3.0632486 3.998576 -2.0817432 -3.89736 3.1380658 4.9373746 0.97716683 -0.15801789 1.212822 4.9742894 -1.210122 -1.9884479 0.82046294 1.9869943 4.0402756 4.3690557 -8.035389 -4.111344 5.060047 -4.789328 1.517934 0.7339289 -2.4296758 -0.69454736 3.540145 -2.2191076 1.7437115 5.2288437 4.4829206 2.5691218 0.22108606 -1.8891617 -0.4182937 -2.125829 -2.0402696 -1.0124533 -2.369419 6.765335 1.9193865 -0.572541 -0.24489808 -0.36554363 1.4820538 3.669702 -0.45337903 2.0142093 -3.5913804 6.580364 2.4678626 -4.24152 -2.5608313 3.4581556 -0.70926464 -1.9974502 -1.7057209 5.022495 2.5912392 -1.9936186 0.47633576 3.7289922 2.375918 5.423836 2.929064 0.36097777 -3.1244326 0.109345585 1.572993 1.0269123 0.12601063 0.794752 1.097298 -1.7237055 -0.49731654 1.2638986 1.2171879 -0.7432565 -1.4412729 -0.94497156 -0.7123128 1.6065993 0.64766514 -0.16581103 2.469139 1.4956471 0.29987812 3.21625 2.8126035 -3.4662786 0.928908 0.33352792 0.6332277 1.3537256 -1.8008118 -2.4947393 0.8105713 -6.558462 -2.359369 -2.5698376 0.46773896 0.15978739 2.0405738 1.5116575 5.024137 -1.2579273 -1.2396019 1.1040618 3.4398925 2.2991862 1.6305109 -0.6671335 -0.95867777 0.45228758 0.22348261 -0.78333664 2.552621 1.2043333 -1.3221012 0.98273444 0.48880395 -3.1810136 -0.23342712 2.9892292 3.242001 2.285319 3.0938473 -3.0701134 0.17024416 2.0412066 -4.3664603 1.272705 -0.76908165 -0.07675946 -0.90775996 -0.541661 -1.1189973 1.4064454 -1.4590762 3.314858 -0.47054452 1.6439466 -1.4175127 -0.9449717 1.0152588 1.8856648 0.5637734 5.7052474 -0.06894317 -2.6604648 -0.79428893 -2.0525818 -0.39638177 -3.615638 -0.71579844 -2.6261387 -0.56915045 2.8499892 -1.388413 -0.89792985 -0.70419884 0.097346455 1.1478659 4.9432764 -1.1165438 4.0074997 -2.4749238 -0.12602147 -6.190317 0.7612237 4.787365 2.6482217 2.1546652	Eflornithine is a fluoroamino acid that is ornithine substituted by a difluoromethyl group at position 2. It has a role as a trypanocidal drug. It is a fluoroamino acid and an alpha-amino acid. It derives from an ornithine.
135885218	3.4698806 6.3469973 -2.4683692 -5.950707 0.025399566 -12.569281 -12.538536 11.779549 -7.3536143 11.785154 21.62453 -18.600067 0.69888735 15.490751 10.49948 -13.774732 8.222452 3.5835114 -21.271063 5.673047 -13.631716 -8.960347 -2.0870764 -15.0287695 -2.5993736 0.58791673 2.0332782 17.13834 -15.2305765 -12.898237 -4.6589646 -3.6971223 0.46863803 13.994889 4.7866907 12.633123 0.9631058 11.959914 -3.0219667 2.091736 -3.5447464 -4.333784 7.1657605 -6.680595 -8.09528 2.8047984 15.083979 -6.9587107 -3.4586701 7.6789594 13.08563 3.153259 12.455273 11.745784 -3.59059 3.858267 -7.803124 -4.544827 -4.995748 -5.7916346 5.905822 -7.3023367 -3.0937426 6.896817 -2.6661756 0.7167976 5.026787 2.0346246 0.5302941 0.8098523 7.1641517 -6.6014714 -6.1302276 2.6274893 -3.9575047 -7.025377 -9.737051 16.846426 18.629337 14.541436 3.7087746 -5.808501 -1.3223459 10.647679 1.0421474 -1.9518379 -4.763248 1.850731 18.57849 -5.9128637 0.97047395 -3.1626935 -0.7151182 0.19932598 1.0527517 5.82973 8.683238 -0.2620737 -6.214934 9.722108 -6.6764026 -4.1167536 -10.293465 3.9288237 -3.4740818 6.842015 -2.4534488 -6.101058 7.917508 9.398795 -18.882431 1.6839451 -10.3975725 -11.377977 5.4446526 0.40477726 -0.7561547 2.6863132 1.4332222 24.090282 14.474505 -1.3777282 -6.879965 -6.805977 13.317468 -17.97534 15.856136 9.44403 1.1717938 12.513246 12.174822 -9.341134 -10.519902 3.8272617 11.280191 2.8485444 4.8491945 -4.1129627 12.961682 12.233612 -13.207235 -0.7878367 3.425018 5.78902 23.0714 -15.463079 -12.852406 12.957958 -10.059113 -1.5273786 11.819094 -14.286171 -15.298645 1.4073511 -3.255922 -2.0986466 2.664615 6.1176395 11.440269 -5.256873 -3.9384077 3.9782324 -12.987688 -4.063667 12.111749 -2.2266695 15.438444 12.264552 -9.791679 -2.388127 10.036913 10.981313 6.338136 -0.8380976 1.5190895 -0.6990614 18.212442 9.872158 -11.984987 -1.7076342 9.683981 4.8846116 -13.046292 -4.0533757 6.0465426 5.0279408 -13.3930855 9.53341 0.7116219 3.9807014 14.292227 10.131322 1.4299562 -0.05635257 -3.4982483 -3.1901991 6.919691 0.1265206 2.2480223 0.41835207 -1.8480235 -16.741997 6.2722054 8.817207 -1.8983506 2.503173 0.64723134 -7.217392 10.557628 5.5186276 -6.597483 12.661822 4.1208787 -0.07516806 10.338576 -1.6951826 -1.9573939 -0.6626194 -1.7815279 -3.753276 0.84127915 -7.7423797 -16.287 -2.5250986 -14.396841 -4.209565 8.108384 -2.9983363 6.9023356 -0.6079058 4.9443192 19.246572 3.5746827 -5.279179 -1.0139567 -1.1031469 4.786216 1.253749 -3.386 -7.676966 1.2117239 -10.705006 -6.5925794 -0.80119383 -2.2718809 3.2606008 15.207347 -0.65026164 -11.660382 5.857093 6.276634 14.886168 11.186587 -1.370734 -10.585286 -5.4430423 8.550669 -5.932806 -4.124526 -16.555569 6.5606637 -8.862288 -7.44702 3.9964695 -7.8663073 -1.5395484 3.2880495 2.0652745 8.448866 7.3682246 2.9752612 -8.557075 3.4994338 21.749256 16.258652 -0.9126777 1.7947421 8.974632 6.609589 -6.9625597 -20.567608 -6.39305 -10.042522 9.572328 18.09159 -4.0590515 5.6628284 -1.9853429 18.171576 9.072874 15.994207 2.9511447 17.360748 -5.237618 5.101895 -10.639306 1.7924753 5.7230096 9.593571 7.72551	DY-633(1-) is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.
86289329	7.12297 11.924364 5.4881988 -16.755533 2.2886903 -10.71755 -9.034834 12.532254 -13.06693 9.5697 15.219814 -16.181044 6.1804442 -7.7919903 -3.8905146 -10.094859 0.78879523 15.563032 -21.389433 -2.2785652 -9.532184 -5.4137197 2.844586 -28.308107 -6.46852 15.301857 1.1496927 21.694054 -14.449296 -13.643229 2.1913283 -12.3913555 -4.322096 12.825123 18.172552 13.0768175 -10.248226 30.734524 -3.608414 16.387587 -4.1315026 -19.705458 -2.2416205 -7.8756156 -23.18598 0.52029485 -5.763243 8.806925 -3.04924 14.286719 17.56423 9.751812 14.184506 13.201891 10.297022 -17.020967 2.7358758 -3.5662417 0.5335161 -7.196802 -4.251918 -24.521994 0.5821941 29.637672 13.095326 2.586481 -0.030262142 -3.9851146 12.209884 -5.8689165 0.59655356 -3.5795188 -12.310874 13.26526 -5.6052046 1.9704275 -4.9919043 15.71701 5.314602 4.5683665 -15.2279625 -2.6249204 1.3041756 17.61049 5.1650624 -0.1625155 6.699707 8.06038 28.746288 -16.842533 6.9020376 14.225315 15.224523 -2.7010503 0.3781216 -3.2843509 5.4897404 -1.1110758 13.992967 15.3561945 11.984246 9.211386 -11.728315 -1.9478596 -22.54351 12.152635 4.157384 0.21255213 8.088715 21.373306 -9.810107 11.180164 -21.443941 -4.635472 0.5685492 1.3770772 -6.683666 10.258156 14.734791 20.922926 27.929747 6.5512853 -10.048566 -2.0117664 11.4632635 -37.604588 17.934486 27.080667 2.6166644 18.192795 27.102985 -16.921867 -9.457523 10.596984 17.841875 -5.845887 9.046202 7.685977 30.679514 2.6546354 -15.507048 2.3588927 -0.06644699 10.32294 24.752949 -37.079002 -10.917437 24.509184 -20.353264 2.6136103 5.3263164 0.10445492 -17.429834 6.3937306 -11.248665 8.2616625 12.755652 24.680023 36.477173 -3.905561 -26.981777 6.6613903 -12.327341 -17.533882 18.144213 1.9690561 13.337158 23.364326 -13.148202 18.003576 11.155083 20.341307 -4.335977 4.757962 -5.836041 -0.9601501 31.808184 11.52483 -27.967 -27.841337 3.6573346 3.814203 -11.222788 3.7151654 16.749195 10.848503 -5.965121 2.304557 11.738043 20.155487 3.9225407 31.393946 -4.4846463 -1.8960057 0.37493968 2.6532855 6.029434 16.640574 12.107784 5.3888607 -15.760184 -1.2078055 7.7513475 7.901027 4.321794 -16.528675 2.607056 0.23691611 1.1541262 2.4472353 -12.102463 -0.9316344 13.777042 -22.978506 2.124887 -3.4815383 -13.569059 -7.4167614 22.43395 -7.522315 -8.254124 17.355904 -14.694527 12.467998 -43.49569 7.645581 -12.73277 1.3594538 -15.30888 15.635468 4.35334 5.3508854 -11.752468 -14.053771 3.549371 3.1464987 28.819317 -1.3953148 -12.216602 -1.0099386 -3.1001382 -5.4112916 8.014996 -5.974964 5.6113644 7.8953824 5.186988 -4.3028045 -9.406152 20.723055 15.323951 -2.8528907 -3.7403855 2.351647 5.29543 -8.030868 16.650715 -16.8934 -15.663087 -10.4171095 6.0156603 -14.04671 -2.4672427 -10.994458 13.854578 0.29871756 1.4214141 -13.90979 17.970154 -8.266819 -12.551904 -9.366286 4.3610864 6.974839 1.5228417 28.615108 -9.610627 -9.55677 18.067642 -9.945758 -13.510055 0.6987292 -8.124885 -4.719847 20.20342 12.929697 4.999619 -7.4974194 15.503394 14.534231 19.81353 6.6633835 15.184849 -1.0278009 10.71471 -14.871203 13.179723 -0.7488946 8.056157 11.893815	1,2-dioleoyl-3-lauroyl-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as lauroyl. It is a triacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid and a dodecanoic acid.
5282942	1.9246418 4.3320227 0.6140997 -5.4105206 0.0931007 -4.221602 -2.471143 4.3012176 -5.7365813 4.0050697 5.180329 -7.5399103 1.2461098 -1.3274837 -0.68161803 -3.5198371 0.3165689 3.931846 -8.392237 0.7656085 -4.2171655 -3.5351324 0.19418003 -10.439331 -2.8994265 5.7628717 1.521588 7.673238 -5.0837955 -5.2592764 0.046482712 -4.2302613 -1.3556621 5.598322 6.5883107 6.0344453 -2.8293567 10.232555 -1.8396245 6.4338403 -1.5487872 -6.352088 -0.71658134 -1.5805049 -8.705543 0.9912845 -1.7247026 2.7020357 -0.9119958 5.551914 5.4277306 3.8808644 5.00293 5.2399244 3.2322195 -5.174683 1.1736264 -0.27043283 0.85985464 -3.5178435 -0.73200834 -9.710948 1.6605588 10.644532 3.989488 0.35470015 0.74193376 -1.4026463 3.0386708 -2.9718335 1.5499672 -0.43008894 -4.3045626 3.9616768 -1.6884059 1.0089453 -1.4035629 5.5611286 2.2508502 1.5119193 -5.300445 -1.3353803 1.5349596 6.614911 1.9839697 -1.5946087 1.9628222 2.2561986 9.9503565 -4.9523377 1.8919414 4.626781 4.988026 -1.2029657 0.3524652 0.16054629 0.11289975 -0.3108772 2.9365427 4.7005897 4.1925526 2.7444782 -5.1873174 -2.0127864 -6.1834598 4.524447 -0.59116155 2.1782136 2.6649263 7.009697 -4.1109815 2.85131 -8.114435 -2.6242702 0.07364693 -0.4576719 -2.3475356 4.8508716 4.7619753 8.04217 9.037505 3.0220337 -3.612581 -0.2021173 3.4713933 -11.517333 6.104491 9.817245 -1.8127526 5.3852067 9.722903 -5.2449255 -4.1235423 2.6850204 6.060242 -3.277692 2.7474759 2.1692457 12.10428 0.0825693 -5.3448243 0.589746 0.6745156 5.0853486 8.802071 -13.19533 -3.9647956 7.8422103 -6.77753 1.3332672 1.1444085 -1.3315122 -7.9360876 3.0281904 -2.9399476 2.3732753 4.5051956 8.718929 11.990532 -1.0509912 -9.249433 3.009421 -3.2407188 -6.049768 6.3015604 0.30298585 5.257403 7.2290897 -3.768322 5.6452184 2.2979033 7.553201 -0.52136755 1.2139161 -2.0483544 0.31909704 11.5337 4.756709 -8.933296 -9.846828 1.5551409 0.79373366 -5.187893 1.4471451 6.835251 3.907536 -3.1245599 0.1143105 4.5572424 7.399778 2.440555 10.624437 -1.7888396 -1.3344989 0.3059509 2.6614523 2.776854 5.120756 4.316645 1.1241056 -4.1504683 0.12925065 2.6244788 2.5154428 1.8383749 -6.01564 0.7620633 -1.2977078 1.6661549 0.42928138 -2.1877685 0.9054717 4.5208135 -7.8007874 1.9146918 -1.8686174 -4.9101267 -3.1852207 7.2246604 -3.8253539 -3.0397043 6.163771 -4.234878 4.753973 -15.256903 2.2161465 -5.0849767 1.5022936 -5.36327 5.954554 1.3468329 1.5833017 -3.5380015 -4.4850836 1.9429303 -0.17579469 9.188642 -0.6177408 -4.8881083 -1.5973277 -1.4009355 -2.0858328 2.2722147 -2.069832 3.327927 2.3255959 0.36964685 -1.8188885 -4.3074427 6.5977554 6.5990715 0.12743865 -1.4423522 2.8902833 1.0650225 -3.3400972 7.1367345 -4.881942 -6.153914 -3.547853 2.3183305 -5.2513375 -1.4498159 -3.5396447 3.4335804 1.3958848 2.997224 -5.4929166 6.839214 -3.2099624 -3.9515367 -2.7133653 0.6486052 2.3327048 1.2286788 9.241498 -3.1598873 -2.281436 5.208046 -4.03421 -5.9550557 1.4198204 -1.5656792 -1.1142973 7.3305993 3.3247862 0.6277708 -1.2640566 6.2089806 4.797323 6.5735025 1.3758804 5.5858154 -1.6188902 1.9980787 -6.2070656 3.7518728 0.44584185 3.6093166 4.268111	(9Z)-12-hydroxyoctadec-9-enoic acid is a hydroxy fatty acid that is (9Z)-octadec-9-enoic (oleic) acid carrying a hydroxy substituent at position 12. It is a hydroxy fatty acid, a long-chain fatty acid, a hydroxy monounsaturated fatty acid, a homoallylic alcohol and a secondary alcohol. It derives from an oleic acid. It is a conjugate acid of a (9Z)-12-hydroxyoctadec-9-enoate.
53477657	-3.6606097 35.23033 12.505481 3.128682 6.293669 -75.373985 3.3652062 0.2730236 45.62341 14.382906 -1.2188728 -22.005518 -37.350708 33.52788 17.986141 -11.712502 19.07547 -26.608381 -94.222 43.26615 -22.517149 -53.263203 -46.20851 -18.205568 -39.47939 14.463516 4.0377197 21.182758 7.4423757 -20.914804 7.718275 -5.324865 14.187604 34.822487 69.03918 -4.742501 -16.87104 38.018826 6.5309753 -4.0677834 -45.518692 10.975122 -8.533395 5.5080953 -15.681233 2.1874886 -0.955792 22.100067 -6.3674545 72.468895 28.74036 -12.595497 34.95962 5.220594 55.87698 1.3528244 -15.381135 31.152523 -18.02461 -7.817515 14.846577 -28.875427 2.8301811 27.16809 -21.100813 -3.0624938 13.487881 19.166155 -4.199095 -29.814566 3.5000296 17.734043 -32.292828 18.11488 4.5758824 -19.662085 -58.4613 43.24652 -4.735596 9.436082 -30.486534 -28.274588 -15.518571 10.600534 12.972769 -6.637874 36.974567 10.598045 27.30214 -14.763635 -3.2003555 -4.454768 -1.2343475 6.2445946 -9.945365 -20.742592 33.473877 7.5602093 3.4226182 -12.634436 37.149708 2.017335 -52.330956 -1.0418978 36.27249 16.34477 4.9622903 8.137589 8.599941 14.732285 -25.054031 22.667099 18.21082 -8.734457 57.33449 -34.89457 -18.116018 12.922333 43.426743 29.092625 37.717945 12.009565 -51.574265 -13.653025 20.62785 -74.51501 59.12511 28.227758 -45.33174 29.946047 -1.1701329 13.101036 -39.71783 55.12429 84.82563 17.130308 26.839146 -10.8957405 51.805378 50.083057 -25.40634 0.19114853 18.338106 15.532418 80.25302 -20.048042 -29.848288 62.49336 -49.425404 8.946177 38.860767 16.878155 -34.674603 9.807158 -2.8534532 27.136612 69.24453 37.764805 66.637024 -16.695665 -63.79854 4.3960266 -32.202732 -0.0066598207 23.122644 -11.854875 106.90307 25.629482 -37.22828 -3.051674 28.74318 38.40736 30.827217 -14.030396 -11.071785 4.8978114 46.054134 38.89726 -8.212575 -1.8828592 -42.611168 9.00681 -37.15994 -3.3375669 7.45349 -12.859423 18.429247 -35.210304 14.794808 -8.45457 24.708591 20.572062 5.9554105 24.584232 -0.15919997 30.770267 4.397011 2.5396771 6.7226486 6.7353272 2.5446587 -5.911329 21.773186 49.461586 25.056059 -4.45375 -11.057365 1.455296 -0.41261756 32.179493 8.924086 -9.126878 -30.660513 -16.161495 -21.187325 30.626448 -6.5305066 4.5924187 20.331211 -26.454193 -11.078597 -14.533787 1.4541728 34.633995 -14.176386 -40.308422 -39.40945 2.897514 18.669155 13.17392 2.537922 9.636405 12.233476 12.692448 -9.670954 3.986205 45.011093 -1.7675536 -47.39544 -21.051004 -12.722045 -13.53346 -7.2339444 -4.323842 33.493877 6.6853576 5.627283 -28.085793 -8.181232 -9.604493 15.539961 11.252677 -22.072798 24.773533 28.79967 35.863895 -0.5157433 -60.369934 -27.554482 13.586063 -28.599226 -20.944937 10.22723 -2.8470416 10.553776 -18.850811 28.87857 15.983686 34.374546 -4.705182 2.440244 6.2504606 6.018891 -2.0039904 60.203636 54.70528 -0.38934213 -27.134472 22.882368 23.245926 9.202025 -20.316366 1.5516936 -1.1048287 36.794895 -34.706135 -24.718796 -20.229788 41.606365 11.038405 13.643471 -21.65848 64.119446 -4.6829653 19.116167 -49.931408 -8.277158 -15.884224 29.553062 13.765633	Ethanolamine-P-6-alpha-Man-(1->2)-alpha-Man-(1->6)-[alpha-Gal-(1->2)-alpha-Gal-(1->6)-[alpha-Gal-(1->2)]-alpha-Gal-(1->3)]-alpha-Man-(1->4)-alpha-GlcN-(1->6)-inositol-1,2-cyclic phosphate is a myo-inositol cyclic phosphate that consists of 1D-myo-inositol 1,2-cyclic phosphate having an octasaccharide moiety made up from four alpha-galactosyl residues, three alpha-mannosyl residues and one alpha-glucosaminyl residue, which at the reducing end is attached at position 6 via a glycosidic linkage. It is a glycoside, a myo-inositol cyclic phosphate and a carbohydrate derivative. It derives from a myo-inositol.
21124401	-0.45841894 2.1982613 0.35148406 -2.986494 -0.6655247 -5.551495 -0.97447443 2.648539 -1.7823045 2.1268218 3.5660338 -4.3390284 1.6192001 2.2127652 2.3292348 -1.2345874 1.7082322 0.74606025 -5.073772 2.2915807 -3.5413666 -4.910807 -0.42199492 -5.2417207 0.9058429 0.62185633 1.5907596 4.730896 -2.473688 -2.6912358 -2.221752 -2.7976167 2.2580059 2.101945 0.018095046 2.958906 0.44158193 2.3228536 0.6409559 3.563086 -2.716897 0.5909013 1.4679524 -2.4660945 -1.3065902 -0.040626034 3.833409 -1.3301394 -1.0625645 3.5478845 4.8834896 0.91932976 2.269897 3.26065 0.6454922 1.1247121 -2.3888342 -2.6875396 -1.0804772 -0.081542075 -0.9203036 -1.9452403 -0.9642635 0.5270039 -1.655446 0.5641074 1.2046056 0.5149183 0.011166038 2.1955657 2.6360974 1.1958976 -2.1656575 0.05335214 -2.1119852 -3.2758627 -3.7507126 2.2562513 2.8035436 3.3077805 -0.21036813 -4.381245 -0.41011065 -0.30348778 1.5708218 -1.3838444 -0.47652817 0.78335124 3.0791056 -1.0170821 -0.3439613 -1.6643296 -0.18466657 1.7451777 0.07062465 1.3529578 1.8328863 -0.74094343 -4.6458263 -0.91373825 1.5649347 -3.4046984 -4.5816936 -2.6097322 1.3507153 -0.61818457 -1.280056 -2.6078267 1.4720333 0.8526839 -1.998602 -1.772768 -3.1166382 0.035769537 3.8982103 -1.5383209 3.1568806 -0.49864352 1.2322931 3.3443005 2.0216093 -0.96257377 -3.8155313 -1.8688163 3.089755 -3.5488827 3.1785707 4.732473 -0.723677 1.0618231 2.9401925 0.5445729 -5.1646986 0.5045987 4.5234385 3.1188793 -0.90051806 -2.0233505 5.239614 2.2120633 -1.373319 -0.6022599 -1.154362 3.8204014 6.742623 -5.960418 -0.6491306 1.332327 -2.2709978 1.5870806 4.1365843 -1.6882927 -7.100039 -0.16077735 -1.3277367 2.105325 5.151207 1.3111665 0.95163506 -2.9445336 -4.0132203 0.96472716 -0.7420059 -3.146055 3.4259055 -3.878255 7.28411 2.5353904 -2.53671 -1.2967815 -0.43876356 1.621702 4.141334 -0.32695863 1.4212172 -1.0418488 3.6100726 2.0126352 -2.2164512 -0.95788205 4.9443417 -1.6965013 -5.5005164 -0.93263346 2.2055402 -1.184786 -4.421962 1.928555 -0.44980785 1.543643 4.7669444 1.7400584 1.6699225 -0.5185542 -5.0028567 0.9434078 2.8517947 0.23459134 -0.5268465 -1.9245526 -2.7628384 -4.9980035 1.5359998 2.75827 -1.3364158 -1.2695961 1.3287187 -0.24007466 3.9686348 2.8049707 -0.40276045 2.8068895 0.9720223 -0.61236364 3.516329 -0.5271662 -3.9030783 0.10976283 1.6102209 -1.7463048 1.5961449 -1.8043392 -4.124478 0.99461573 -5.7364573 0.07663139 3.184427 0.0071766004 -1.4895947 -2.0276594 2.273246 4.922279 -0.77445745 -1.7898415 -1.1261265 0.039500684 0.38121182 -0.7930676 -0.3249773 -1.1811739 1.8438967 -1.8707972 -2.278254 -0.2548219 1.5933268 -3.2093663 0.64132047 0.65892506 -1.8206804 1.078691 2.7269325 4.137232 -0.39394423 1.0757681 -2.5647168 0.004110623 2.3781965 -3.7531304 0.78685135 -3.4746656 0.6010772 -4.741309 -2.324482 0.43610457 -4.0018044 0.38237503 0.2808469 0.8031344 1.6034435 0.9403504 0.37920603 0.46524185 1.5967318 6.849663 4.6357884 -2.1691914 2.0038185 1.6722256 -0.7668168 -0.3353386 -4.514231 -2.6485786 -2.340287 1.2886719 3.4399714 -2.8208835 2.5978396 0.32608327 3.425419 0.30995172 4.3046923 0.24190569 3.0681708 -1.2144753 0.62641746 -2.8596463 2.1056304 -1.1776081 3.278089 2.2426224	3,4-dihydroxyphenylpyruvate is a 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3,4-dihydroxyphenylpyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3,4-dihydroxyphenylpyruvic acid.
439763	6.4123173 5.7389126 -1.2609886 -4.9722576 -2.035653 -9.188755 -4.83118 2.3730903 0.4888574 10.904674 9.33569 -9.250375 -2.4687915 7.8508205 2.647461 -2.3512955 8.859371 -3.6134267 -11.84637 8.456111 -12.316596 -10.193692 -10.444726 -5.557622 -9.945155 4.993058 4.440091 17.509254 -4.5109863 -8.375158 -0.29093292 2.09076 -2.8857625 10.302317 12.198764 1.7039549 -2.7777362 8.801328 -6.490238 2.5780578 -7.5297318 -0.5295935 12.087469 1.7965012 -6.086189 -1.7906526 4.8651137 -1.5823834 -4.0455203 9.206977 6.00185 -1.5716567 7.6654983 -0.034711093 3.0453486 6.754895 0.8267647 8.4217615 -1.72442 -2.4426632 7.688013 -8.23248 -0.63948023 11.237484 -5.8562045 -2.4039373 3.6164572 4.324712 3.990314 -3.9398766 -4.7083826 2.7009065 -6.4124517 0.57794863 3.2185018 -8.215619 -4.38954 10.896995 5.5810723 6.268556 -4.3675056 -4.068077 -3.1226952 10.079435 3.9783664 -8.97718 3.4597852 -2.7897751 15.432876 -5.412438 5.4890695 -1.2527759 -4.5957065 4.9073386 -2.6765456 5.445958 0.69065005 -0.99393636 -4.7215147 0.72868204 -0.4751957 -6.1858897 -11.639763 2.2832737 5.783855 5.1076417 -10.730898 -8.083016 -5.9280434 11.370747 -14.686967 3.0260086 5.466185 -0.7716617 7.7664285 -6.84895 -0.53050804 1.4805051 4.0541906 13.345451 6.4706903 3.8152046 -6.8350663 -4.3717747 8.186031 -12.506376 13.299197 4.687751 -5.5102954 10.398604 7.7299256 0.15615317 -10.007349 4.6786957 8.211336 -0.25525886 8.321947 3.1439385 12.173876 7.433468 -8.566485 1.1502336 2.831173 6.5180874 3.970035 -6.459191 -8.7174835 9.413839 -6.5715528 0.81031966 -1.4627335 -3.844429 -3.8751054 2.3146837 4.065275 -2.8121083 8.592479 5.4484725 10.054875 -3.7347007 -10.215184 0.9736029 -10.182021 -4.6408396 -10.154111 -4.7782054 10.837706 2.7816777 -7.615664 -2.7840316 -1.0057985 4.879087 2.1952937 1.8111093 -3.9063728 -2.750173 4.62375 13.337139 -6.467902 -1.8763136 -1.4302634 9.176748 -8.070324 2.400392 7.804452 3.669635 0.6078564 -1.6261002 4.4027977 5.6318913 10.172337 11.437583 6.1502104 -6.60271 1.3853099 2.6691086 8.475621 3.0116756 3.0573843 3.1451626 2.099494 -1.4210634 9.6179085 10.337454 5.047326 5.873774 2.9828763 1.2850434 2.3354094 9.010025 -1.0927625 -2.2408164 -6.293109 -6.737072 3.2711456 3.8205955 -0.3962813 -6.408664 -2.2911644 -0.30405924 3.9517071 -4.0733004 -6.690768 2.1484535 -0.66610736 -8.68543 -5.8952227 4.0364075 -1.3122349 8.806432 -2.3637233 -0.40480846 1.9459422 -0.3966448 3.1512215 4.309924 7.0257983 1.5582113 -1.6528522 -8.236778 -5.4392705 -1.7213539 -3.6120882 1.88732 -5.682601 0.22947146 1.1872478 2.8218472 -4.7948456 -4.6736555 6.357153 2.110657 -0.49620992 4.3869677 -2.9349208 7.456016 7.976747 -5.9883265 -0.6761424 1.3239648 -4.62753 -0.79722047 -4.2746677 0.8545157 -3.685291 -4.875907 3.4144166 -1.3846858 8.581616 -0.8146924 -3.6397464 -2.9849756 -2.8385565 7.758198 12.426113 -0.8543392 -2.6242368 -5.043744 -0.35373163 -8.984165 -10.715377 -3.9319973 1.1772181 1.3593149 5.9223876 -10.188927 -10.779946 -2.1421194 14.462577 4.4369082 7.546757 -4.045753 14.84985 -0.76845807 -4.2804046 -14.19716 1.4884698 -1.9649583 5.4775815 6.6165886	Taurolithocholic acid is the bile acid taurine conjugate of lithocholic acid. It has a role as a human metabolite. It is a monocarboxylic acid amide and a bile acid taurine conjugate. It derives from a lithocholic acid. It is a conjugate acid of a taurolithocholate.
44516822	-1.4072556 8.329907 -9.388586 -3.633238 2.9427142 -10.15629 -13.355046 6.5076995 -3.3025088 5.3807707 10.829872 -10.562492 -1.3015616 17.452105 4.8460894 -8.7511835 7.1679506 -0.8562845 -21.182037 9.191395 -13.84226 -5.4661217 0.24916202 -9.682324 -5.2099214 -4.6420546 0.2177446 8.660152 -4.0941005 -4.1059976 -1.176718 4.871147 6.257338 15.270118 1.7609044 9.8302555 8.051889 3.7616553 -0.6824961 -5.558592 -1.84684 3.7242265 2.504385 -5.39732 -8.394159 -3.7750409 16.140154 -10.730522 -0.64850026 7.01056 8.438007 5.474644 9.912049 7.9092016 -5.7349844 6.9813066 -3.4812825 -8.7112255 -8.861 -5.9085464 6.0361238 -0.7566546 2.3085625 2.332038 -8.617472 1.5768179 2.8467996 5.013015 -1.8268272 7.9412794 0.4391115 2.8076181 -6.9304953 -1.2225547 -5.4605813 -2.9231534 -8.138631 12.232258 18.891918 13.769269 5.550577 -6.3768263 1.2215662 4.536441 -2.0106091 -3.3327153 -0.69505143 0.79750174 16.244478 -4.756869 -10.14905 -15.3138075 -2.043969 2.3152716 0.60127884 5.917126 7.8491917 -2.4103258 -6.807496 7.650362 -4.187663 -8.214549 -8.410316 -1.7211069 4.499898 3.0547707 -1.6218827 -0.89970994 1.8661641 5.175778 -15.572109 -3.4250903 -5.9608097 -10.173605 6.8618827 -7.259825 5.2481637 6.0464377 -0.23954594 15.503095 9.596565 -7.409879 -11.972981 -6.0910664 12.320824 -7.745637 19.27977 5.282339 -1.3103539 8.668881 12.265566 -2.834187 -15.268853 7.06155 15.469572 3.3273253 0.31358346 -8.317087 4.3951044 11.230338 -8.355853 -2.2848651 -0.73587644 7.976913 17.034784 -13.286498 -10.636882 8.661044 -14.224481 1.3473653 14.593168 -11.72668 -13.736419 4.8801765 -5.299113 -4.0961766 8.747325 2.3596964 1.0943139 -13.59849 2.2928169 -2.7404938 -13.490595 -0.43893924 4.739894 -7.6485143 18.234743 4.675384 -3.5395234 -6.3396707 2.1136072 -3.7071738 16.761229 -2.6279848 8.094337 -6.991935 11.077643 2.4229882 -5.0140824 2.7398179 13.065726 1.7991471 -3.842601 -4.175801 10.656538 1.9732554 -9.594423 6.5548153 1.8467873 0.04882607 18.659763 -0.40237427 0.31799555 -4.998571 -3.206918 -8.023442 2.7517421 -5.786248 -2.6203575 -0.6842595 4.3758035 -16.343048 5.865049 6.573169 -2.7617078 9.645323 -3.6364963 -3.6976705 15.212143 6.110253 -4.947198 16.365023 5.43574 12.685502 12.770451 8.347258 -2.571299 6.395105 -10.35775 -2.1979353 3.7051117 -20.434006 -13.533675 -4.433252 -11.996973 -4.1250014 12.030219 -5.6670613 9.736854 -4.4470053 1.696177 21.0687 3.866268 -5.387156 -1.8122731 5.1897407 -0.9391047 4.461069 4.7513022 -1.3844705 3.0564215 -10.318046 -7.3571787 4.305723 -1.7507787 -0.30481732 14.49671 1.3136878 -8.7637 0.8662582 2.7734323 12.024706 13.678305 -0.8612684 -13.370732 0.13607675 7.0683956 -10.060136 6.1972027 -11.371764 -2.8164678 -2.6847785 -7.992722 9.979723 -10.250318 -5.2328663 -1.6875488 4.6566744 2.266208 9.87018 6.9075046 -1.1027138 5.9938436 15.291089 21.609133 -11.28704 5.384161 5.5412526 2.33359 -2.9640498 -13.63613 -9.28151 -8.081105 14.392571 9.537346 -6.815902 6.238916 -3.1367211 7.5486135 -2.2506433 9.935126 -1.7079786 14.316585 -7.1791954 1.0426428 -13.309291 1.4545866 10.901625 1.9814969 4.111914	Dabrafenib mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of dabrafenib and methanesulfonic acid. Used for treatment of metastatic melanoma. It has a role as an antineoplastic agent and a B-Raf inhibitor. It contains a dabrafenib.
17811	-2.421481 3.0160336 -5.1922 -3.6112242 0.43977377 -5.994351 -6.1280875 1.6619341 -4.796818 4.6419444 6.0974245 -8.188644 3.4305935 5.949856 4.821849 -0.32795355 3.6306787 -1.4755514 -10.83978 4.0433836 -3.5986524 -2.8657217 0.89940244 -5.5704412 1.8255451 -2.2872412 0.41248697 6.7557764 -3.8325865 -6.874835 -1.2771655 -0.06511729 2.4278212 3.474934 -1.9165571 4.9943476 0.5890014 2.3793383 1.7186638 0.81332165 -2.1991258 3.9235039 -0.30694348 -3.3309674 -1.0225865 -2.8234835 7.6707687 -4.420403 -2.1817167 5.849823 6.2775035 0.38146126 2.9537296 3.2083137 1.4374404 -1.2720342 -5.265093 -2.386115 -3.6855433 -0.0047829747 2.2451081 -1.3255725 0.12404034 0.15265927 -2.7594774 2.7483401 1.3697485 1.7068934 -2.3920443 2.817891 3.0197728 0.14734542 -4.341471 1.395407 -3.1347497 -2.4064813 -5.886834 2.8800154 8.265211 7.9328723 0.49086657 -5.377791 -1.8059875 2.495856 -1.253835 -2.0273557 1.2318497 -1.1401247 7.3597336 -1.8678545 -1.5780616 -4.26093 -2.381234 2.8856096 2.3990843 2.190639 3.7513316 -1.9685175 -5.878848 0.44103473 -2.186538 -3.526942 -6.2242155 -1.8958178 4.974468 -0.75352836 -0.3048468 -5.2890463 1.7626534 2.315737 -6.5280533 -0.62926567 -5.0544314 -2.0503483 5.4797554 -3.8701565 4.7220807 1.2352756 -0.7382464 5.8168373 1.1712259 -2.4998257 -2.5593457 -3.4431133 8.334729 -4.1847377 4.744796 7.552146 0.09827046 3.60981 4.2259507 1.5489752 -7.2878184 2.49509 3.0923512 0.29770923 -4.08669 -6.175221 4.29047 5.6859846 -3.4990008 -1.826856 -0.7267919 1.849796 10.811465 -7.382307 -3.0987315 2.4670777 -7.6617208 0.39181054 7.39268 -5.3379545 -9.645493 1.8521132 -0.33658907 -1.0298246 3.5872526 1.3996928 1.6686064 -5.4736924 -2.7271297 -1.3305055 -4.5495396 -1.810215 7.1504073 -2.4905984 9.348803 4.7292995 -3.8716679 -4.5132008 0.82681066 0.52264893 5.909062 0.42722997 2.8987525 -2.5385041 7.2116117 2.325397 -6.640002 -0.8284508 6.8860164 -0.06521054 -4.800703 -1.4955276 2.9072785 1.5320274 -7.439504 2.8169935 -1.5224644 0.5925611 8.257451 -1.3322582 0.7869652 -1.9485608 -6.004484 -1.512511 2.501351 -0.0045726486 0.3794906 -2.7604756 -0.55797756 -10.807919 1.1296046 2.3637083 0.37811935 1.4552511 1.3992822 -2.168728 7.482745 2.843875 -3.1308444 8.576294 2.145335 1.9842958 3.7241797 2.9514313 -2.7316635 4.4140944 0.14740373 -3.5490465 1.3488389 -7.9371495 -6.48312 -1.764773 -6.709301 2.360454 7.852057 -2.7562697 1.1194967 -2.840859 2.2822688 9.233969 0.28280333 -3.2423522 -2.8254445 2.6286657 -4.0598087 0.121675655 0.5449878 -2.4906595 2.2131238 -4.5622478 -1.7257321 0.039479822 -1.317905 -2.7406714 4.9875283 -1.1306629 -2.305144 4.580805 0.19663982 6.6120944 4.211569 -0.039376542 -5.635809 0.7951181 2.4738884 -3.773079 1.260489 -4.8600945 0.4596296 -4.0850935 -4.819555 2.8013768 -7.722302 0.3699205 -2.0617905 3.3321874 0.47836596 3.7657647 0.62306243 -1.8121451 0.44700688 9.639243 7.527374 -6.2894125 3.4736533 7.075312 4.0258036 1.8419687 -8.715434 -7.6331286 -2.8444338 5.824857 6.013864 -4.6241755 5.6398835 -0.39535198 4.2005215 0.29237187 1.8646966 -0.84188795 6.9754367 -2.6267173 1.2901804 -4.927529 1.722955 2.0618365 2.4901342 3.3154979	4-(2-hydroxy-5-methylphenylazo)acetanilide is an azo dye with a structure consisting of acetanilide substituted on the 4-position of the phenyl group with a 6-hydroxy-m-tolylazo group. It has a role as a dye and an allergen. It is a monocarboxylic acid amide and a member of azobenzenes. It derives from an azobenzene.
53478191	4.6270733 8.824009 4.831563 -14.277325 2.4422243 -9.405479 -6.34011 10.341899 -10.178509 6.884539 11.595023 -14.306062 3.2217631 -6.7329726 -3.6315122 -7.684611 -0.9997265 11.953545 -17.538187 -1.5425993 -8.769693 -4.990418 1.7337308 -23.794378 -4.497332 13.234964 0.74544525 16.545092 -11.250466 -10.322061 2.4389346 -10.214248 -3.166334 10.169716 14.150897 10.749184 -9.672971 26.143934 -3.2650564 13.343159 -4.292413 -16.879372 -1.6926948 -5.891461 -18.87057 -0.34575403 -5.196489 7.6893063 -2.2731175 13.024275 13.914261 7.6956625 11.214219 10.229019 8.696046 -14.141919 2.8107688 -2.5518067 0.50051963 -5.8565993 -3.8901634 -20.255148 1.3286927 23.942123 10.97479 1.7351464 -0.50833595 -2.6877232 8.436823 -4.2251263 -0.5431948 -2.8329964 -9.016698 11.333598 -4.666047 0.930493 -3.0670252 12.451524 3.3727796 3.2510529 -13.041733 -2.8373299 0.72616816 13.588726 4.7515807 -0.013318777 6.668986 6.8361783 23.633394 -12.718914 5.701004 11.7091 11.407965 -2.2471368 1.0914037 -2.594664 3.9633899 -0.4379718 10.822416 13.304782 10.40109 8.169513 -9.760445 -1.639766 -17.959232 9.784103 3.493661 2.0349889 6.886775 17.28577 -8.180678 10.062748 -16.0095 -3.7524302 1.917374 -0.2631787 -4.882782 7.955431 11.819309 17.274954 22.341038 6.5209208 -11.015741 -1.6772466 8.3630495 -29.254622 14.137134 21.534307 2.6194425 13.416979 21.680992 -13.379745 -7.6779604 8.886001 14.480472 -4.62381 8.119696 6.3369865 25.624424 0.865242 -13.708608 2.2105193 0.60013694 8.702215 21.19741 -29.631248 -9.54698 20.901537 -16.29024 2.7674246 5.6643147 0.2590878 -13.542456 5.2639294 -9.871069 7.2346992 11.34839 20.307632 29.470722 -2.3957524 -20.574337 4.381774 -10.627516 -14.309223 14.522607 2.1174622 11.889152 18.307228 -9.945937 15.027709 8.975655 16.405561 -3.2994893 2.7494102 -5.177751 -1.1194738 26.301977 9.958239 -23.73039 -23.77606 2.406318 2.5635889 -9.304777 3.2516632 13.45873 8.689282 -4.041871 1.8503464 10.206757 16.71851 4.0676446 25.298323 -4.625154 -0.9944952 -0.6151148 2.3939154 3.891993 13.712477 10.005859 4.0050526 -13.015568 -1.4304724 6.855675 7.075081 4.039803 -14.427481 1.7777714 0.36507308 0.28517002 2.2436593 -9.334395 -1.2297205 10.58996 -18.267918 0.6365803 -2.2227464 -12.433064 -4.6636577 18.293991 -6.7530885 -6.7569203 12.942647 -11.090625 10.415746 -35.145733 5.3601193 -10.201606 1.3968794 -12.720079 13.505663 2.4874222 4.3490953 -10.404088 -10.498714 2.3401923 2.0596259 23.133987 0.18009527 -9.900844 0.7512317 -2.3350205 -5.556445 6.622885 -5.0095167 5.78062 6.7293262 4.4101157 -4.287239 -7.695534 16.012978 12.167069 -2.269857 -3.2044294 2.1948714 4.2425556 -6.611402 12.526552 -14.682043 -12.957362 -7.9390354 3.5589721 -11.646853 -0.60845965 -8.418508 11.442146 -0.43302166 1.0665579 -11.860829 14.717942 -6.7755847 -10.343463 -7.4316597 2.8879366 5.2749367 1.9104131 23.484623 -8.260234 -8.994202 14.429413 -8.19861 -10.5926485 -0.7205116 -6.3979387 -4.640197 16.645157 9.200091 3.6931489 -4.5209336 12.653923 11.189089 16.030426 4.893278 12.354221 -0.7384939 8.224279 -13.840437 10.774137 -1.2538104 7.5547013 10.2485895	1-icosanoyl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where icosanoyl and oleoyl are the 1- and 2-acyl groups respectively. It derives from an oleic acid and an icosanoic acid.
44140616	5.7629576 11.210072 -4.6460814 -5.438914 -0.12270431 -14.309684 -12.429804 8.021152 -9.484911 9.553046 17.95097 -15.8856125 3.937921 14.137404 9.26069 -11.227065 6.501902 5.1071577 -19.619904 8.468865 -11.215201 -6.250259 -3.9301286 -12.433667 -2.9012613 1.6629636 3.724204 16.05137 -11.874309 -11.311769 -5.5006623 -3.0663319 0.033110708 10.585088 7.5499177 10.842103 1.5814415 8.126238 1.0180204 1.2265803 -1.675645 -3.5379493 7.556363 -2.0093946 -7.115135 3.7026005 10.614165 -6.9980183 -5.1422787 1.7266667 9.741701 5.7296176 7.878952 9.335251 -5.4043226 1.5525295 -11.187237 -2.591382 -1.2062178 -5.5685945 4.0522466 -3.1805458 -5.133558 4.227272 -2.8276248 3.734353 1.4415957 1.1781297 1.7641776 -2.9151614 10.763271 -5.21748 -2.9217966 -1.674158 -3.7929091 -6.254979 -10.955013 15.79515 15.482535 16.107826 4.480546 -5.374275 -0.4875622 11.855244 -1.377429 -1.7628489 -7.599798 -0.6680189 17.407648 -7.0331078 2.6846316 -3.1196434 0.19140263 -0.731121 -1.0491058 5.3304644 5.0522904 -4.3172984 -8.8057 7.6676736 -4.62138 -5.1887455 -13.449954 2.7865124 -1.7621536 6.4436355 -2.795164 -5.132624 5.634853 7.3271937 -13.291644 1.9104167 -7.095896 -10.898448 5.9205923 -0.066879466 0.18870294 6.448527 2.5296905 21.18988 13.485167 -3.5589952 -3.9760003 -4.697458 13.24783 -17.268963 14.764428 8.598738 0.33974603 10.869462 11.273817 -6.416313 -9.883434 3.6922529 13.420721 -0.14968714 6.21678 -5.356098 11.6871395 10.835261 -8.53752 2.8888328 5.754458 4.005717 17.919521 -12.524832 -13.202531 10.943785 -6.4615617 -2.2521636 9.637022 -11.028503 -11.513755 -0.33226958 -1.6437726 -2.481581 2.9920127 4.5102715 10.068936 -3.062813 -5.528003 5.3664036 -9.288978 -1.9091746 11.409387 -5.060272 12.397493 10.488663 -6.2266393 -0.7079697 4.0539794 7.0319905 7.006091 1.980841 -0.18895516 4.229696 14.454764 6.6101947 -8.5199995 -0.018217176 9.144022 6.159547 -12.457924 -5.8912034 5.816682 4.749728 -11.159547 5.2067842 -1.2075771 3.6600583 14.238739 10.841461 5.208187 -0.08689724 -1.8645838 -0.24456748 10.5808935 0.85423636 4.494466 -0.37680137 3.0308747 -13.621679 6.027244 4.5650706 2.1308637 2.186862 1.714314 -8.383203 10.2513275 4.7296896 -5.7494497 11.997311 6.8309216 -0.69114196 11.463328 -3.2927194 -0.0031855851 -5.259408 -1.0657766 -4.27691 0.5532518 -3.647181 -13.938009 -0.23529388 -12.492564 -2.8761973 2.4354234 -2.7355378 5.3642316 0.5984723 6.5752435 15.601907 5.746176 -3.2110033 -0.6373605 -2.053773 1.5861716 -0.440661 -5.3752317 -8.763211 -2.7262235 -13.429882 -7.998088 -0.11396031 -5.5137763 3.811574 10.333312 -0.51846904 -8.228281 5.2374635 6.424796 12.476933 9.024893 -0.11484363 -6.4085617 -5.9361014 9.642725 -3.674962 -6.3944545 -14.527025 5.0005507 -10.426797 -6.172952 3.839327 -8.976292 -0.69889903 5.891943 0.9550964 5.821953 6.0623937 -1.388252 -5.2521005 2.4834836 18.379648 10.620353 1.7880834 2.8377285 7.82076 4.619688 -8.236247 -17.004639 -3.208069 -9.092025 9.397609 14.991294 -5.346869 7.102921 -1.1550412 14.26336 7.6289763 11.652172 0.45223856 12.098226 -2.9633389 3.520627 -5.9874077 1.066088 3.5770633 11.565513 6.7773914	Cy7 dye is a C7-cyanine dye having differentially-substituted 2-indolyl units at each end. It has a role as a fluorochrome. It derives from a C7-indocyanine.
21122964	5.722954 10.706492 0.10746434 -0.25216568 2.4245095 -12.965974 -2.8485072 7.8621855 5.5054884 5.6775146 7.3988967 -6.6324544 -3.6058972 7.9901323 0.8145308 -3.7107863 2.175027 0.5402029 -14.483324 6.4390826 -7.3603 -7.722223 -8.978062 -2.6575456 -7.7165985 1.728075 -2.1896195 6.6766696 -2.521495 -6.656714 -1.6043057 -0.29533276 1.4656925 5.075407 9.652291 1.4285518 1.870346 5.101104 -1.1825775 -3.1986861 -6.246895 4.0634503 0.20466806 -2.8141646 -6.607594 1.4634724 4.5612063 -0.50384843 -1.5641823 0.8257985 10.2874 -3.5186908 5.532502 3.5318522 6.86445 -2.8639975 -2.5671918 -3.4615278 -7.286963 -3.6696246 4.4022126 -3.1921651 2.3645277 4.979688 -1.6275411 -0.5220562 2.2238276 2.1258001 3.4437723 -2.1372683 1.3925682 3.578116 -8.988226 2.8835454 -0.70490456 -0.13995284 -9.734435 6.330667 2.855179 2.2500067 -2.252378 -7.8299694 -0.21641158 0.2577101 -2.2166882 -1.0387878 8.620432 4.214667 6.7836194 -4.098646 -1.7191565 -2.2654004 2.0777419 -0.47534972 -5.9516354 1.4950075 7.784182 -2.051766 2.1013222 -1.4186538 3.4222996 2.0512965 -8.146773 -1.6647825 1.3540564 -1.241429 2.2760515 -3.653649 3.0858016 8.749685 -7.783941 -3.1560404 -1.6674203 -0.7956617 12.382025 -0.3136295 -0.529704 -2.5652373 8.143335 3.4444566 9.409902 -2.5503154 -14.7165365 -0.53094554 6.3806477 -9.699871 12.42164 8.224872 -0.78664565 8.834281 3.298879 2.4497561 -9.909135 7.5351405 13.400401 1.7578342 8.7066765 0.66970325 7.964004 7.6476398 1.9009593 -1.6861423 0.0017157793 4.8714375 13.368606 -4.271515 -1.6668429 14.083826 -7.981928 2.0747435 8.814985 1.7722105 -12.669883 -3.477122 -0.8581463 4.8390846 9.880296 9.116209 7.628895 -4.736302 -5.3115244 -0.67088366 -12.097164 -3.152705 1.8373889 -7.1314144 15.161639 4.1385803 -8.579205 -1.7196745 5.326829 3.0633283 7.0193834 -4.123134 -0.15674084 -3.0025148 10.015512 3.3757484 6.7190237 2.5569615 -2.649623 1.6272985 -3.838778 -3.1362314 3.16383 -2.076012 1.0352175 -3.3181849 2.1043334 -2.651311 6.872184 4.2355833 1.5312121 0.05196071 -5.4230504 4.0698714 1.8345443 -2.9844594 -4.457773 -0.018455222 -4.6067157 -5.7479963 5.049973 7.8796315 5.886118 3.540068 0.77383065 -3.099363 6.6316447 6.464743 1.2562661 1.0609691 -2.478839 4.129148 -2.8263407 4.0200677 1.7427028 3.7955828 4.4194975 -2.3167965 -2.4683888 -10.374449 -3.6149957 2.4381895 -5.6469293 -7.178957 -3.1450589 -3.51638 1.0097922 -3.372593 1.182693 6.0629125 1.3469727 1.4596882 -2.1390808 -0.4745531 8.493637 -2.7656355 -1.0027089 -4.102788 2.938134 -4.05838 -3.2552328 -2.1981277 5.229573 -0.9946952 1.6119268 -1.4532733 0.75439525 -1.2525607 4.7363706 3.5547595 2.5083144 0.53354764 1.4929614 6.94835 -0.5530174 -9.57215 -3.534586 -1.6194308 -1.2864313 -0.6343076 -1.210354 0.7963414 2.4038646 -4.11196 -0.012387782 0.68718433 1.8531495 0.10196328 0.5820025 4.7240524 6.126388 -3.9326208 11.783366 4.8982897 4.333715 -8.856102 -0.14789556 3.1648238 4.82974 -7.757451 -4.607551 0.22665344 3.988056 -7.8776007 -0.270499 -5.8336124 1.9078556 -1.3137724 2.910964 -2.1123886 9.016761 -4.04257 2.189849 -6.2798996 -4.0213566 2.630063 1.5531323 4.8472366	DCDP(3-) is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxycytidine 5'-diphosphate (dCDP). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dCDP.
5320623	-3.6439874 6.150119 0.42511848 -2.3600802 1.1778656 -16.487062 -5.450683 3.2338436 4.736231 2.798416 7.10195 -11.020778 -4.030999 14.584419 9.220182 -1.9892642 7.6308556 -2.9858046 -22.197397 9.310937 -6.1251197 -11.344756 -3.2490187 -8.005883 -0.874249 0.33044216 -0.87332815 9.696275 -2.517188 -4.553315 0.0037355907 -1.5734612 6.343375 6.6682315 7.601885 4.1706896 -1.1119201 5.512709 3.0320005 -1.3222749 -5.922908 2.2964766 -2.2937107 -6.541267 1.3335321 -1.5378283 8.355602 -1.4101999 1.5089146 15.324916 8.981231 -0.6771462 6.4105334 4.130033 3.9630628 2.1863067 -8.137942 -1.5618407 -5.0467043 -1.6829818 -2.0918396 -5.922049 -2.0769458 2.0704033 -2.4867244 -0.36806637 2.040286 4.2470713 -2.7547183 1.5277494 4.012386 0.17936909 -3.290153 3.5106196 -2.569555 -6.688195 -13.341572 15.2155695 7.040153 7.6745777 -1.8899578 -8.410982 -1.49826 0.80282956 2.2360992 -1.4040158 3.5922177 -1.281043 11.879681 -5.997666 -1.4109002 -8.463415 -1.4112482 0.13186143 2.2707999 -1.6917282 4.3404408 2.255636 -5.529451 -1.0516361 2.2998195 -7.514162 -13.032602 -2.3249073 9.979636 3.511121 -0.46157497 -2.5859575 3.4977 -0.60077775 -7.879145 1.0626992 0.28170562 -1.8529228 14.018327 -8.039576 -1.0369663 -0.38560516 7.2172875 10.660056 8.118533 1.6891252 -10.440334 -5.1111784 10.00775 -13.375008 10.154595 9.029264 -10.273026 4.5215774 2.27608 3.6550496 -11.462422 6.402238 18.757435 7.6505404 0.48538426 -6.221914 8.692462 12.9483 -6.2422833 -3.0822995 0.76192516 7.900631 19.79466 -7.7627516 -4.37283 6.8065357 -11.573443 0.9886532 14.015497 -2.3475816 -18.404982 3.7012231 -5.3478284 5.3743973 12.607541 4.809272 6.9580193 -9.916264 -9.041783 1.3728279 -4.9679823 -3.9541318 12.679024 -4.568082 22.988155 7.2626753 -5.63262 -5.0479016 2.7122579 6.4514723 9.917694 -4.3305993 0.79508543 0.11615035 9.582625 4.642388 -5.5165586 3.240863 0.21431123 -1.8828435 -13.157787 -3.129588 4.3726354 -3.8454573 -4.298154 -0.3670649 0.45844084 0.99848866 8.807181 0.5415432 0.9195456 3.3940883 -7.6945767 2.4966466 4.143297 -1.1882809 -1.458462 -1.6450689 2.3105903 -9.7527075 4.167748 8.378191 1.7025417 -1.1109428 -2.5354857 -1.7796993 5.125065 5.6454287 -1.3998444 5.6336684 -3.1551466 -1.0817212 1.7529025 5.047975 -2.0115871 5.4525156 0.6147385 -7.42432 0.491152 -9.96036 -5.7305093 0.864414 -6.9202914 -5.0687733 4.29815 -2.754514 4.2499857 -3.8827033 4.0458546 10.010316 3.8624573 -0.6262464 -6.341352 -0.53287566 2.6832309 1.1127571 -5.4941487 -5.078025 -1.2817578 -8.308148 -6.360829 -0.70401263 5.9146967 -1.1425142 4.456444 -3.3142364 -3.9598417 1.6834831 2.3411565 7.6243596 1.1549888 2.6140819 -0.7642683 2.7470667 3.2358649 -11.666803 -1.8346963 -5.5988097 -3.3698118 -7.418205 -3.5527818 5.217712 -7.2296367 -2.1598477 1.6095833 2.4646552 4.483901 5.273889 5.2925806 -1.9887452 -0.5396582 11.384545 16.173447 4.5177593 4.70224 2.6151729 4.653981 1.0748657 -7.8982677 -8.945933 -4.576377 6.332732 9.554029 -8.115847 0.88637257 -2.4584658 12.741033 3.6256266 1.7518053 -1.1584636 14.316595 -2.5100808 4.5544696 -9.430457 1.8215799 -3.97497 5.526319 5.0867767	Plantaginin is a glycosyloxyflavone that is scutellarein attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It derives from a scutellarein.
53477833	2.2816405 3.1320217 2.1679273 -8.633532 4.288279 -7.505183 -2.952983 6.015744 -7.1326065 3.718969 7.5974174 -10.961195 1.5366623 -1.1236064 -2.2035327 -5.879961 -3.7324135 5.330382 -13.328338 -0.090748526 -6.727613 -6.786901 0.655452 -13.944442 -3.5174453 9.819221 0.04354017 11.866124 -6.2569013 -9.043512 0.18006724 -8.403578 -1.9704244 6.112703 7.598663 7.8285484 -6.626773 19.072132 -0.9843484 11.325387 -4.908303 -10.2267885 -1.9992948 -2.4228332 -14.090383 0.35940605 -1.0784913 2.1390338 -0.3479309 6.245049 9.719998 3.1218746 8.476441 4.578947 7.9591455 -8.76815 3.514459 -2.0329602 -0.5176859 -4.299973 -1.4434022 -13.131869 2.5314002 13.689564 5.470116 2.3435576 0.049062088 -1.2448287 4.983175 -4.4746246 -0.6667116 -0.1331 -6.945738 7.5311193 -2.4583554 1.1167762 -4.0464964 5.520379 1.4128085 4.344171 -7.790897 -2.428319 -1.0844396 8.180301 3.343692 -1.2993935 4.628502 4.807437 12.931157 -5.1183376 0.5640275 7.638695 7.0650125 -1.1532483 -0.91087705 0.4679504 3.683444 0.21136925 5.9609504 8.089494 6.4648204 4.2134023 -4.476322 -1.325984 -13.809947 5.262978 1.1327808 -1.8268486 5.2582865 12.688111 -7.4373026 5.3635154 -11.720346 -1.7577477 3.3473656 3.2953112 -0.0313761 5.163571 6.645977 9.720132 14.719632 2.2026243 -7.9818773 -0.989529 3.2927904 -21.072542 11.106391 15.733291 1.7842476 7.9916973 13.900369 -9.251263 -5.678849 4.7137895 7.290365 -0.86770636 5.5040603 2.9472027 17.89395 -0.4529115 -9.244948 2.2616832 0.3271251 5.811838 14.959467 -17.6237 -3.8086324 12.627826 -9.178454 1.5615045 4.4243183 -0.35575736 -12.086816 2.939523 -6.852539 5.7132792 6.5954523 12.207689 18.699684 -0.81186324 -11.845764 5.784172 -6.742093 -10.720147 9.048797 -1.3014772 6.13184 13.219394 -4.5295334 9.978228 6.79451 12.358712 -1.0907711 4.5756974 -1.737813 -0.4114306 19.149193 6.108032 -14.886859 -16.798376 4.0235643 1.9603695 -6.5549445 -2.0581338 9.074238 4.924083 -7.7702155 3.3806553 5.6602 11.519855 7.679302 17.967264 -2.7473857 -1.9849843 -1.6997354 0.63467675 1.2941575 9.8778715 6.274729 1.4882545 -9.593676 -1.7850078 3.9819527 3.355009 3.5870047 -7.4660454 2.5295959 0.32843906 2.3458083 2.5472677 -6.0401263 -1.2043078 4.9943132 -9.70317 -0.43801886 -0.33729362 -8.767754 -1.1709869 11.20272 -3.6850414 -3.5765247 8.268547 -7.0604067 5.006662 -21.366608 0.88018537 -6.064242 0.8965625 -7.2146916 7.9211435 3.7055855 4.2863955 -7.8463106 -7.8334837 4.101943 1.8891613 14.575513 -0.24633847 -6.2480626 1.8101428 -1.1087714 -1.8885268 4.2392 -3.378531 4.2630277 2.5975842 2.1828797 -0.9834445 -4.9650993 7.110338 6.6974063 1.9825977 -1.9669347 2.0636084 1.1060591 -2.3452106 8.17578 -7.4507394 -7.1694374 -6.2262397 4.0952516 -8.214698 0.1541248 -6.448317 8.859063 1.6180911 0.66025084 -8.786816 9.837364 -3.4304209 -7.8269544 -3.8637505 5.350941 6.630199 2.5707438 11.374534 -3.9283867 -5.3530173 6.345709 -7.9620147 -6.6521263 -1.9509075 -4.058198 -2.2476048 9.354663 5.5066032 4.7163835 -2.5485675 6.00563 3.7014964 13.318138 5.1666646 7.4218717 -2.3689616 4.594204 -11.99785 3.969664 2.538754 6.6349664 7.338979	O-icosanoylcarnitine is an O-acylcarnitine having icosanoyl (arachidoyl) as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
9943049	-2.851644 3.6336234 -0.42307705 -4.788155 -0.61289716 -7.6367216 -2.8457851 2.1947942 -2.1886263 -0.5909162 2.8437707 -6.054905 2.0687833 1.1948935 0.06574342 -1.5134712 -2.1823335 0.15091348 -8.60497 4.2935853 -6.5286956 -3.7799237 -2.4449189 -4.4751506 -3.267893 1.7446468 0.8802514 2.9347248 -3.1917613 -4.3881474 1.0182735 -2.5596428 1.6343713 3.6361911 2.216607 3.167129 0.31631866 2.3892162 0.8442475 5.332696 -2.3332348 -0.62893486 -2.361311 -1.2552286 -6.0454326 -0.61745465 1.6931354 1.3988699 -2.0921671 3.7849996 4.520541 1.8120208 0.75916713 3.053604 2.8406954 -0.6421845 2.7136889 0.7083386 -2.0777445 -2.9867005 -2.266772 -4.089894 5.2238584 4.279833 -4.7515163 2.7666247 3.1187289 2.1239748 -0.774413 0.8038809 0.025165793 5.7132444 -4.8263125 -2.303564 -3.062264 1.2156405 -4.6388707 -0.47536558 1.5366257 6.631019 -3.291083 -1.1717305 0.10700442 4.559996 2.1733165 -2.6317625 2.9962323 2.4350955 4.613469 0.12641856 -2.903347 -2.0654318 -1.8681136 1.9654324 -1.0738461 2.5712953 -0.16193062 1.4298269 -5.5087943 -0.043244526 1.4170088 0.8833347 -3.2795434 -4.028813 1.9708941 -4.0546236 -1.053632 0.21632858 -1.4952447 2.8566697 -1.8288746 -6.4972744 -3.6768897 0.37273088 2.7789733 -1.9860054 3.1002283 4.4025817 4.026748 4.3113637 1.4522853 -0.5737552 -5.833458 0.3136384 3.9575548 -4.5731215 7.624964 7.1962905 0.56955093 0.6250538 7.4186625 1.624018 -5.9569926 3.3385613 7.395464 -0.15080231 -1.8608996 -3.0414891 9.488586 2.1062207 -0.36722833 -1.6059916 1.5206395 5.3479166 7.5914063 -9.165699 -0.33648404 2.5837018 -5.7560444 0.39965126 2.584538 0.2493779 -8.143585 1.2743925 0.19222131 -0.33523744 6.045146 2.180072 3.8698075 -4.41471 -3.504884 1.7835107 -2.903743 -5.045828 1.929644 -7.2722516 8.449826 2.028782 -1.5401102 -0.7848779 -3.9876108 2.797577 3.5466287 -0.68460274 -0.36650586 -3.0329266 7.6799345 5.4865303 -5.222186 -7.756843 4.1084814 -2.632585 -4.1188912 0.98110855 7.327744 0.5458895 -3.3375978 1.8745182 2.4699688 3.1848996 9.32485 4.802046 1.5367988 -4.6151443 -2.1479163 0.15488614 2.1066809 0.43824935 0.2187604 -3.4595401 -0.3088848 -3.8528872 2.7459214 2.1920042 -1.103471 0.96600866 3.8462317 1.7987112 5.773431 4.37098 3.4972727 2.0826774 1.1693087 2.7265081 3.2656426 3.7180321 -4.53101 2.5134034 2.1291177 -0.06835534 0.37336713 -2.3702035 -4.0911613 1.0589045 -7.4742837 -0.27253893 -1.4252355 -0.2756011 -3.0677688 1.7964784 -1.4152598 4.494054 -3.5905786 -2.5602267 3.221508 1.4591167 1.9875985 0.37629408 0.13247436 0.7547882 1.6302063 -0.6861719 -1.7662827 -0.744557 3.3159716 -3.3474026 -0.17079581 -0.5749408 -3.6248562 1.2007697 5.3203716 3.1150372 -0.4231796 3.4796968 -3.926565 1.6849802 5.010552 -4.8155737 1.6810871 0.14132425 -0.2752893 -3.346298 -1.8934174 1.5231241 -0.6621725 0.55270666 2.9604983 2.2268949 4.5033593 -2.006502 -0.42360744 0.31106114 0.7365179 4.314018 7.6882524 -3.0987673 1.6908073 0.6940744 -3.2106802 -1.9482527 -2.2248082 -1.6064112 -1.549312 4.3631177 6.0968666 -2.890187 0.12717292 1.0588912 2.2511594 -2.6679978 8.086343 -0.9149179 3.608573 -4.995171 -2.5207107 -4.301007 -0.9001766 -0.089732915 3.2676084 1.4506733	Thr-His is a dipeptide composed of L-threonine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine and a L-histidine.
5931	-1.5610521 1.4254233 -1.1072791 -1.9210641 2.0095506 -3.1683192 -2.4487174 1.5409715 -2.6539907 0.66296625 2.4830492 -1.9346005 1.744435 2.207984 2.3712776 -0.6407217 0.75853413 -0.06991348 -3.911322 1.9668455 -2.0923173 -2.0717936 -0.12702948 -3.271518 0.91326374 -0.74503124 0.280669 2.3184972 -1.1029783 -2.4375749 0.030721769 -0.9606353 1.0011213 1.9208337 -0.13181385 2.6684065 0.9866627 1.3689446 0.37055135 -0.4786337 -1.1163121 1.5610063 0.8694653 -1.5467529 -0.43923873 -1.4414771 3.6843886 -1.1799047 -0.43611157 3.1001952 3.2270236 0.56482494 1.4978509 1.0121598 -0.986371 -0.44445956 -1.0692238 -1.3088853 -2.0385332 0.06338985 -0.23501188 0.4121234 0.67125386 0.21564043 -0.78191704 1.081275 -0.032448415 -0.15914638 -1.593391 1.1968077 0.45564225 1.1093622 -0.92593694 1.3579702 -1.5134473 -0.5686646 -2.4069128 2.0121036 2.5621288 2.7684107 0.4552819 -1.479352 -0.26673272 0.52052706 -0.46935156 -1.5623612 0.5518967 -1.3973553 3.3597796 -0.4282413 -0.88770235 -2.9931352 -0.41116923 1.6067811 1.284925 0.80214524 0.31688857 -0.12933877 -3.3337095 0.22156051 -0.9989389 -1.8344038 -2.6512506 -1.1496748 2.1132555 0.42832118 -0.55588365 -2.5132797 0.69773906 0.6182154 -2.618343 -2.348796 -1.9259293 -1.0886916 2.7583044 -2.410074 2.3723998 0.7588792 -0.21931624 2.7194157 0.35884163 -0.4966022 -1.598369 -1.0438784 4.0440674 -2.6861517 1.9379086 2.702689 -0.12650761 1.1774681 2.0531192 0.6201284 -3.2376208 0.9158727 2.0407522 1.1662099 -1.9959722 -2.5103016 1.594084 2.0562692 -0.4412231 -0.7880137 0.13376065 1.4514337 4.3312173 -3.2181814 -0.7403854 1.0647913 -3.2041578 0.7141521 3.8398333 -2.149453 -5.049973 1.7782288 -0.66442764 -0.6953735 1.4006044 -0.43660122 0.15307453 -3.6529403 -0.69186985 -0.9869273 -1.9056923 -1.1091 3.0706897 -0.75802124 4.6530585 2.4233992 -1.6980134 -2.6450012 -0.2232364 -0.5862358 3.055097 -0.28669152 1.6987319 -1.5880187 1.965076 0.1962803 -3.2934241 0.2978109 3.4411352 -0.7457085 -2.2975016 0.104087256 1.7974186 0.0060723573 -2.7806273 0.46774867 -1.2466472 0.7494743 3.6007643 -1.4684416 -0.6643889 -0.7889192 -2.140005 -0.8802681 1.6894058 -0.24591401 0.07207687 -0.7287753 0.80112755 -4.8103433 1.1538193 1.5349599 -0.45225734 0.081640236 0.24914235 -0.31338465 3.0146155 1.3910172 -0.7692002 3.2798023 0.539811 0.5765215 1.9789964 1.0513151 -1.4956633 1.5185342 -0.680566 -1.6904556 1.2634025 -4.0397415 -3.366915 -1.3781478 -2.762392 0.62168926 3.2535644 -0.64374906 0.16369788 -0.78048384 -0.18572113 3.89515 0.251625 -1.2396057 -1.2301652 0.3361126 -1.8414235 0.52629715 1.0617388 -0.9214462 0.4351239 -0.78642184 -0.28604916 -0.4707814 -0.14515 -1.0621527 1.2445856 -0.6239424 -1.7241133 1.8685893 0.46035618 2.9927752 1.933587 0.16387755 -2.4472182 -0.38650915 1.457529 -1.9660158 -0.19677292 -2.3529716 -0.46576574 -0.81369996 -2.6969538 1.2292218 -3.2879605 -0.27854255 -0.48817894 1.2643166 0.9161353 2.4419448 1.2551833 -0.74961966 0.44001824 3.2002633 3.8258755 -2.7882974 1.8669639 2.778311 1.4197997 0.6021458 -3.42623 -3.629019 -1.4893606 3.628092 2.2197442 -1.1453958 2.0090737 -0.38292974 2.4241982 -0.42356417 1.5975395 0.4035159 3.012619 -0.93045473 0.28278202 -2.3929968 0.6702957 -0.1980684 0.27678508 1.5248048	4-methylaminophenol is the phenol that is the N-methyl derivative of 4-aminophenol. It has a role as an allergen. It derives from a 4-aminophenol.
5236877	-0.1888596 4.213477 -7.3468337 -1.0756572 -1.3591563 -1.6964625 -2.1490302 3.4367375 2.2393372 -1.1229943 1.4008913 -7.863864 -0.33134022 14.063793 -0.39867693 -4.295465 4.3319182 2.7791646 -7.4240227 3.4120884 -3.3141875 -1.411016 -1.7430432 -0.22910936 -2.2455664 -2.9245212 -0.35919434 4.0491366 -2.4981093 -3.9405804 0.42295057 0.54567695 4.0053964 6.2146215 2.4338875 3.4799128 0.5379765 -1.6421766 -3.1812956 -0.4144938 2.0922225 1.4200302 0.028400533 -1.4147781 -4.035158 3.2673888 7.6783986 -5.1625304 3.1893895 -4.0430274 3.4392793 -1.1645689 1.8106321 4.4350705 -5.0043483 -0.37787834 -0.89025396 -5.3450823 -4.923747 -5.158633 -0.026242856 0.25766432 0.11650334 2.5214434 -4.6913276 1.1516172 0.20177431 5.6205974 -2.3989787 2.6012032 1.702917 -1.6674304 -2.6822653 -2.8843684 -2.0374777 -4.6479497 -4.526397 5.4342794 9.157679 6.9755898 -0.07147525 -5.3383036 -0.3606372 4.4139185 -2.4373214 1.7806624 1.1615951 2.044279 7.585123 -6.8332124 -5.52172 -2.8976927 0.33751297 0.11790785 -3.7887707 6.3728027 2.2820346 -0.55812466 -0.34068048 2.9586928 -0.55791306 -6.968916 -6.4178705 1.3335652 1.2193878 0.3721956 2.4467237 -1.6736684 -2.932351 3.6166124 -4.0025167 -0.76439625 -3.746775 -5.104176 4.262306 -1.2410737 2.4106712 1.09384 1.5713915 5.639381 3.6553419 -4.1786394 -5.551007 0.6329411 4.262409 -4.4082766 10.000106 2.8611681 -0.45412403 4.578871 4.924394 -0.22154577 -7.4440765 2.0858228 11.003111 -0.99938846 4.951964 -0.6406814 0.63608426 6.342988 -1.7602563 0.1061551 -0.91239786 3.0978017 7.7076087 0.70135605 -3.939475 6.325604 -3.56856 -3.1656115 6.686288 -3.24472 -9.519939 0.76968837 -4.6447277 -4.871966 3.190056 1.6481522 0.32827014 -5.087919 0.13595921 2.2718222 -12.629543 -1.6237731 2.35232 -8.528585 8.921753 4.773785 -0.93781877 -3.530738 0.5497642 1.506007 9.034542 -0.2540009 0.7631738 -2.3517685 3.8828485 2.176516 -2.7673535 3.0335135 4.240758 -0.15647328 -2.2296507 -4.4683065 3.615036 -3.5565343 -2.398898 6.5703487 0.16590986 -1.3207448 9.304269 1.227066 2.3402734 -0.73182297 -0.8871326 -1.8242456 -2.9405668 -3.2830837 -3.112226 -0.12274885 4.683278 -6.7361574 0.25212854 -0.25596458 1.1257825 5.4622126 2.1740525 -4.9201455 5.962831 0.6170222 0.82743037 4.6864686 3.9798646 9.681156 2.1351233 3.448031 1.2732705 3.4524264 -7.3406696 -0.6618308 1.2572124 -10.139048 -3.2656808 -3.510047 -4.2177815 -2.593408 5.6470866 -6.8156953 0.0872979 -6.302742 2.5035129 4.448963 1.3369161 -1.1832507 -0.6732331 -0.6025084 -3.1412325 -0.3552764 2.8205013 1.6710654 0.22820376 -11.19089 -4.7496433 -0.33259857 1.6016095 1.2889482 5.151341 2.3335612 -2.380365 1.056574 3.554921 4.415979 3.9223738 -0.19756469 -6.407538 -0.9406751 3.8741908 -1.0515903 3.03752 -6.569431 2.9632933 -4.8646207 -6.603699 4.6351056 -2.7620873 1.3100655 -1.4435314 2.9797711 1.2069496 5.3980346 5.653911 -2.868676 1.6972581 7.5479 6.9070387 -2.5760128 3.6125832 3.2067475 -3.3175802 -4.929456 -7.1077704 -1.5978196 -5.373273 6.265156 2.3259108 -1.4692245 2.1119828 2.2264206 0.52917814 0.045575403 2.6407347 -1.8272784 7.0395184 -4.257842 0.7786867 -5.2527747 -0.30295178 5.498141 1.1884907 -2.0952027	Dipymetitrone is an organonitrogen heterocyclic compound that is 1H,5H-[1,4]dithiino[2,3-c:5,6-c']dipyrrole-1,3,5,7(2H,6H)-tetrone substituted at positions 2 and 6 by methyl groups. It has a role as an antifungal agrochemical. It is an organic heterotricyclic compound, a dicarboximide fungicide, an organosulfur pesticide, an organosulfur heterocyclic compound and an organonitrogen heterocyclic compound. It derives from a maleimide.
56955937	-2.4405708 28.122267 13.658486 -4.001958 -3.1306312 -68.83232 5.3773026 0.71303904 39.630264 13.182952 -0.65099174 -15.955276 -29.57237 22.410322 15.252287 -12.088553 15.969143 -24.495422 -78.244965 36.613487 -20.134594 -47.08612 -34.36405 -18.511946 -33.190033 5.999534 7.872629 23.961252 3.6243513 -17.969004 5.1099005 -7.840188 7.23772 29.60153 58.339775 -1.493283 -15.048615 34.880894 7.5648065 3.1261902 -36.85317 14.918177 -7.0130925 0.8771372 -10.171893 -1.2149893 -3.5461257 20.837648 -3.8444862 66.53847 27.306585 -10.44026 31.648647 5.6131964 49.956837 2.0858238 -12.411143 26.063848 -15.173675 -5.532612 12.321104 -25.14403 -0.4260581 21.961193 -21.12679 1.1492527 15.982234 12.46535 0.5816206 -23.915249 2.7044368 18.270685 -31.934805 15.295741 -1.2984291 -22.069132 -58.483578 38.337234 -3.2880578 12.3983135 -30.089785 -25.05143 -15.599927 10.602671 17.60015 -9.004534 26.39933 11.715927 25.881353 -12.384222 -4.7463584 -2.9756017 -4.284358 10.61795 -7.729985 -17.55942 29.273092 8.470559 0.93901163 -14.489807 31.056599 -6.8200083 -44.23871 -3.1326518 26.214264 14.670859 -3.2327821 -1.9285141 4.0131974 14.470822 -21.917715 18.747667 11.983071 -6.6082163 47.675198 -28.222664 -13.787972 16.760416 36.03453 25.816751 32.02011 8.854129 -35.993896 -14.752327 18.324722 -67.29308 54.068398 28.154612 -38.72724 25.469856 3.29133 8.859176 -38.604992 51.42935 70.80161 18.051918 18.412035 -8.6819 48.818783 43.807552 -27.327675 -1.8205248 8.789545 14.106574 72.63588 -28.429234 -22.879633 49.91747 -38.280903 7.549432 28.815657 13.532839 -31.544203 8.187493 0.22524075 22.122149 59.503483 32.559036 62.50855 -14.705624 -62.535225 6.1719546 -24.200983 -4.5247726 17.148579 -11.658459 94.08068 26.32245 -37.990185 0.6675289 26.078653 38.92799 24.60925 -4.7098994 -10.87736 2.592487 39.250175 41.02954 -9.549944 -7.9612536 -31.053541 8.228656 -36.799538 -0.59714663 3.1957922 -13.666736 6.4525495 -24.125963 11.683705 -1.868959 23.221193 22.347746 9.460194 23.156897 2.8836339 21.322968 10.375621 3.7346761 4.956493 7.6630836 -0.17572926 -4.4195623 18.944048 47.180023 18.164333 -2.4543815 -5.42565 4.977912 1.3983665 30.890404 5.879573 -11.628834 -26.52348 -15.375245 -15.105835 26.40957 -7.97405 -1.7749147 17.359213 -18.075674 -8.750811 -5.1150255 -3.4479442 31.193985 -16.058475 -31.240107 -30.501518 10.803481 15.412935 14.8501625 4.835507 13.786471 9.510734 3.067593 -4.7726626 6.1303267 40.060616 -4.066336 -44.07296 -19.658232 -10.926833 -3.6289191 -2.5914898 -5.5566716 28.006435 5.1776557 4.569784 -20.67738 -9.670103 -8.996104 12.539836 10.807673 -23.721716 17.634933 21.015387 28.919418 0.0859382 -49.071293 -18.872593 14.17879 -22.440483 -21.17151 10.373516 -4.8727374 5.0202885 -11.901615 19.545176 16.064964 31.193352 -6.425542 2.9669561 2.0632415 5.829835 7.14484 50.922207 42.67454 -3.1220646 -24.351877 20.36842 18.041374 -0.0034281015 -11.861022 2.6321378 0.7695911 31.842825 -27.8892 -17.248724 -16.862606 38.02728 10.387535 18.896471 -15.907613 56.920456 -6.2574215 13.377997 -49.926613 -9.116927 -15.564197 27.110575 12.498676	[4)-beta-D-GlcA-(1->4)-beta-D-GlcA2(or 3)Ac-(1->4)-beta-D-Glc-(1->4)-[beta-D-Gal3(or 2)OHb-(1->3)-beta-D-Glc-(1->4)-beta-D-Glc-(1->4)-beta-D-Glc-(1->6)]-alpha-DGlc2(or 3)Ac-(1->]n is a branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronate residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two non-stoichiometric O-acetyl groups and one non-stoichiometric hydroxybutanoyl group. Note that the structure shown and its molfile represent only one of the possible substitution patterns.
118797949	3.2307367 6.0042524 3.551769 -14.519153 2.8647122 -8.986671 -4.359414 9.567999 -9.962812 4.990353 8.799356 -16.243956 1.055217 -5.152073 -3.826094 -7.136344 -4.5291653 6.671623 -14.743426 -0.5511122 -11.663803 -7.4481206 -0.9455827 -21.958542 -4.123973 12.940587 2.097558 13.077209 -9.667158 -9.635334 2.9087281 -9.433313 -2.8262994 10.295527 11.525464 10.116691 -9.765501 22.152605 -4.8445506 12.527631 -3.900321 -15.869821 -1.3300922 -3.6671257 -16.782022 -1.1685126 -4.9196467 7.1646967 -1.0818734 13.645719 11.166356 5.915429 9.177406 9.306472 8.267989 -11.391595 4.750995 -0.72433984 0.62836456 -5.491632 -3.6717453 -18.879553 5.3474627 21.419056 9.076649 1.6074275 0.3968206 -1.5745211 3.271722 -2.3651874 -2.0756314 -2.0506303 -8.257848 8.980279 -4.710098 0.2971446 -1.8658435 9.519192 1.7503694 2.8813598 -12.971224 -2.6894763 0.47181314 12.143422 5.1356487 -2.397752 7.5367823 5.3455296 21.784168 -7.9893217 4.156231 9.843811 7.3866 -1.791344 2.6791549 1.0605558 1.009956 1.6904246 6.5288363 13.0593405 8.556237 8.442803 -8.597425 -2.0968802 -12.788166 6.956254 0.8017945 5.4581895 4.6766977 15.046208 -8.849503 7.073203 -13.52071 -2.8362927 3.164603 -3.1841843 -2.6194928 7.899201 9.902001 16.786715 18.173878 7.820127 -13.36837 -0.029499289 5.835927 -22.076574 12.261359 18.865543 1.8123617 8.532184 19.995869 -9.876713 -7.712574 8.517812 10.905378 -5.1680174 6.0615325 4.572527 23.91305 -3.1837373 -12.079184 1.5892874 1.4634373 9.08777 18.339558 -25.458218 -8.102273 17.195213 -13.42372 2.8461995 4.6385813 -0.7229972 -12.288086 6.546208 -7.8818555 4.1462135 10.275611 17.037683 23.815628 -1.2053155 -15.910592 2.635411 -10.183084 -13.6497135 11.547652 2.3642266 11.421825 14.236462 -7.784991 11.782554 5.732767 16.08135 -2.8299723 0.96389115 -5.757627 -2.5670047 23.549713 11.902761 -22.886858 -25.274885 2.530531 1.9560186 -8.152924 4.497874 12.969694 7.7209525 -2.6501834 1.7634697 9.702547 16.524446 4.766755 21.081043 -6.4095774 -2.2023323 -0.5127137 1.8454403 1.0464046 11.812545 8.476188 2.2916236 -9.932987 -1.6052107 6.7953763 7.3304696 2.724946 -13.475303 1.2521367 1.0384141 0.7190694 1.6319005 -5.245326 -2.437191 7.5784473 -13.784612 -0.65412605 0.62307245 -12.498323 -2.3302698 13.722809 -6.3553734 -5.5868587 8.78582 -8.226864 8.169926 -29.851898 3.415003 -8.745237 1.8349628 -11.995103 13.914528 -0.58134997 2.288396 -10.507945 -7.5706873 3.5172906 0.11905968 17.73833 1.7701397 -7.162588 2.3432474 -1.8411685 -4.8589864 6.6741734 -4.717014 7.8269486 6.324127 3.150808 -5.8371577 -7.628958 11.66575 10.269666 -0.89297134 -1.2612436 4.5487957 1.6865804 -6.541616 9.664428 -11.475339 -10.838447 -5.685108 2.8524375 -9.386485 -1.0784968 -6.092997 10.0414 0.53454924 1.913595 -9.338277 14.053576 -5.876014 -7.5117297 -7.5210066 0.8471941 2.921097 3.910549 16.793272 -6.7002287 -6.337415 11.637385 -6.6441164 -9.536781 -0.69965214 -3.86802 -2.215879 16.265959 6.141374 1.1416107 0.006832987 11.6455765 8.813656 15.210406 4.1885996 11.239027 -2.6008816 3.9499145 -15.001385 7.9929953 -0.28413188 7.279525 9.1681385	N-icosanoyl-14-methylhexadecasphinganine is a ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from an icosanoic acid.
139036282	7.070193 15.640638 6.7268767 -2.8565624 -4.7313857 -26.04193 -1.7105262 -2.7827623 15.369754 11.937229 7.730662 -12.114853 -13.342498 19.55442 7.010231 -3.6244922 20.037807 -10.603497 -33.964016 18.865883 -10.116433 -24.17561 -22.326706 -4.7021017 -19.523932 4.868645 2.0037487 19.113205 1.7263738 -9.690903 4.391752 -1.1152523 1.6422278 15.925626 31.458553 -3.912406 -6.6676736 16.463854 -0.42854577 -0.043958306 -20.6592 5.9600554 11.49165 -0.70033324 -4.86548 -0.33540958 -0.5785419 6.7724233 -6.5400677 25.995373 15.704466 -8.665318 12.920065 2.848908 18.297367 10.838648 -5.6602564 19.434843 -6.095045 -2.1965818 12.568137 -15.632455 -4.2776628 19.698576 -8.882836 -3.6319425 5.712135 7.6614633 2.1622021 -13.961161 -3.6602173 6.140237 -15.705751 2.2036695 5.3750725 -11.192396 -18.058235 25.127811 1.2510518 7.454653 -13.339142 -12.178291 -7.3909407 10.993569 8.526964 -7.176906 13.34142 -0.6110767 18.241825 -7.256713 4.3456526 -1.2045084 -7.620474 5.8172708 -4.9201317 -1.3447477 8.825024 5.954364 -6.447029 -5.681332 14.215602 -9.923296 -22.690378 1.2880006 15.086548 11.370445 -5.477316 -6.702777 -1.1562984 13.084307 -13.518126 13.17607 11.185498 -2.6389434 26.00654 -16.09529 -6.376327 0.1283233 19.099747 15.660547 13.225735 7.5665455 -19.566662 -7.475916 15.243597 -32.016525 24.53403 10.958909 -15.533116 15.425844 -2.1386406 4.599265 -23.797422 19.666441 34.133293 9.683215 11.798444 -1.4166644 25.919424 21.410328 -14.823521 -0.16202779 8.859407 9.708152 26.67289 -12.175385 -16.532654 24.679613 -16.61281 3.189773 4.6502995 6.397679 -16.063662 5.835383 5.464429 7.8445683 24.930077 16.671309 27.88807 -7.9384575 -24.607885 3.2215915 -14.871817 -3.312896 -4.3952937 -3.8574104 43.03087 9.070416 -15.469366 -4.0141354 7.860694 17.146622 9.972279 -5.4441996 -6.1450787 -0.24962258 12.539871 18.396276 -4.031836 2.0811667 -17.00755 7.0521364 -17.744005 1.4673162 6.861559 -5.793791 0.21496414 -9.773335 6.3969045 -0.059215903 15.8890915 11.679843 6.6794195 2.0390844 1.1655443 11.772376 9.991472 -1.1891751 4.808023 5.7011156 4.1255894 2.0012891 11.802335 24.01808 11.142348 0.9951297 2.4346075 -0.07675932 2.4405518 16.641926 3.4982233 -4.8790326 -16.233353 -12.321711 -2.163571 9.650917 -2.8567193 -5.519624 8.250819 -2.9303215 3.0153759 -6.5950665 -3.6250455 10.364071 -5.2447114 -21.190529 -14.965305 3.629548 6.649459 11.8902025 -1.4305586 2.3130815 8.573751 -0.027697846 -0.8160845 5.155497 17.362446 -1.2051072 -18.867325 -17.077047 -7.5304904 -4.8886127 -7.7621775 -1.0975581 3.9467525 0.073816605 0.13919187 -2.3251245 -6.417074 -6.1824803 6.6681514 6.422485 -10.387409 8.119674 10.669842 19.785198 4.7303624 -23.555117 -5.783221 2.4822109 -17.748207 -5.969773 -0.9213145 -1.5861852 -3.103785 -11.041769 10.895993 4.344329 16.844475 -4.428278 0.14526226 2.0908878 -2.3824499 11.383065 23.924072 16.392872 -2.8370025 -6.0597553 3.748895 0.99567723 -8.779062 -9.105277 -2.0172164 -1.0195017 10.6615095 -16.271616 -18.203451 -6.7177444 22.454062 7.0099907 9.570945 -8.269302 32.640224 3.9860647 2.165724 -27.109407 -1.6504601 -10.051059 12.219927 11.636669	Rebaudioside B(1-) is a diterpene glycoside, a beta-D-glucoside, a bridged compound, an ent-kaurane diterpenoid and a tetracyclic diterpenoid. It has a role as a sweetening agent.
56640146	-5.3138704 2.6504028 -4.620176 -2.2279623 0.040357053 -9.794768 -8.191983 6.542738 -0.5322413 2.362643 10.412433 -10.525722 1.2725006 17.14199 6.6118393 -4.140443 7.135475 1.5917605 -16.402037 6.9843497 -10.036954 -3.322159 1.4489172 -9.645324 -0.074965574 -4.0980096 -0.7486825 12.136908 -7.7882233 -6.7442384 -0.81141925 -1.237518 6.542532 10.536561 0.16028544 9.922948 4.748862 2.8205369 -0.7463565 -1.3665534 0.26665905 4.7897367 1.7318243 -7.9341946 -2.2645035 -3.936567 15.174036 -7.1168175 0.5805052 6.431711 10.063195 0.17321974 6.802807 5.9833736 -3.0359848 1.7115076 -6.2534814 -7.513913 -7.0053415 -2.5562603 0.4335535 -0.4911341 -0.32999915 2.7357254 -4.9062686 0.04311186 1.8467178 3.8629458 0.68764395 4.4782753 3.1773632 1.8202014 -3.3925464 2.5021827 -4.3947973 -2.0783443 -10.17124 10.999641 14.186777 12.718867 2.6491978 -5.6064496 2.9310145 3.243151 -1.5303277 -2.2676566 -0.14421609 0.0030755103 13.21384 -5.9885087 -4.843471 -9.802971 -0.2360464 3.6846437 2.0297217 4.125548 5.1432843 -0.13866483 -6.1635404 4.1617193 -7.546589 -4.521454 -7.112192 0.018210843 4.9391694 0.6252263 -0.7620726 -7.060767 2.84787 7.520977 -10.88294 -6.5214925 -6.5737886 -5.952757 7.619152 -2.795033 5.073112 1.484714 1.8053823 12.088912 5.330687 -3.6527874 -7.0098963 -5.9112115 11.586676 -8.829942 12.353391 7.803348 -0.41019052 7.618039 8.111525 -0.07717529 -12.743783 3.5078607 11.980216 3.9973493 -1.3102661 -3.912298 4.4463916 12.590955 -6.2770557 -4.401637 0.59361935 5.5992756 17.43333 -9.089409 -5.644824 5.571848 -9.677739 0.7419327 13.47441 -8.307237 -18.247072 3.5793073 -3.4360497 -0.35793465 4.6076264 -0.25463054 2.663913 -11.112691 -0.39024866 -1.2986102 -12.125896 -3.2411964 8.775414 -6.7931275 14.324549 8.155704 -6.971131 -6.2284794 3.3363724 -0.28103685 9.513629 -3.2704391 5.948888 -6.1201468 9.652709 3.6587617 -5.664098 3.9863856 10.771011 -0.468875 -6.414257 -1.5588965 6.773786 -1.6698072 -10.419804 6.4476495 -1.2179997 -0.78530675 12.511232 -3.008946 1.982476 -2.3203502 -4.719326 -2.8588982 3.3095477 -4.740115 -2.2010703 -2.1836002 2.1582525 -14.52251 4.041011 3.7597203 -1.3256841 7.761476 -0.1871352 -5.487613 10.428208 4.4409413 -1.2405782 11.321971 1.3502812 7.113213 8.233917 4.4899864 -1.8527895 7.9694376 -3.5584733 -3.0483465 3.359223 -15.825892 -13.088022 -5.575633 -10.246524 -2.304247 9.507549 -4.118326 5.0834556 -6.7727757 2.9489691 17.530123 2.5363662 -2.9742827 -5.2560267 -0.7097338 -1.2871386 2.9520235 2.372032 -2.110801 3.0455406 -9.136049 -6.306381 -1.7019801 -1.6307894 -0.6757626 11.283128 -0.82967037 -8.711049 2.3386848 4.3575444 11.738944 12.259996 -0.36057022 -10.813742 -0.13710889 4.0416765 -6.0627356 2.3090978 -8.329522 -0.9504259 -2.860184 -8.843489 6.6332498 -11.646522 -2.2523222 -2.0081804 2.140492 1.6274692 7.189286 6.4625854 -5.9213743 1.065728 14.624332 16.821209 -7.378307 4.246906 8.149291 2.379791 -1.8856585 -15.214511 -10.673622 -10.37368 12.850088 9.382337 -6.203126 3.5045447 -2.7771049 10.506272 1.9726745 5.1257772 -0.29194903 14.825239 -8.013714 1.1198401 -8.234512 -0.6355784 3.492058 2.089528 5.322645	Dasabuvir is a member of the class of pyrimidone, which is (as the monohydrate of its sodium salt) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It is a member of naphthalenes, a sulfonamide, an aromatic ether and a pyrimidone. It derives from a uracil.
46926551	1.29865 4.6455517 1.8067034 -4.1481586 -0.15840338 -3.9346046 -2.3392847 2.7874863 -2.2226179 2.126477 3.7368119 -4.0940647 -0.24357606 -1.9199741 -1.2873468 -1.869009 0.2814024 1.8290521 -6.5855017 0.75579345 -3.4276032 -2.6198792 -0.010827169 -5.9021087 -1.7135353 2.0030556 0.6929869 3.800909 -3.0358994 -3.932203 0.87492055 -3.6041682 -2.050106 3.3924081 4.00243 3.237409 -2.1330194 6.99576 -0.8258736 3.361533 -2.0154662 -2.5683696 -0.73614323 -2.4338393 -4.8632646 0.05304212 -1.1619933 3.1705327 -0.4996336 5.23174 4.0632415 2.2110574 2.940806 2.6419885 2.6088452 -2.6062074 2.0018764 0.08406195 -0.7873098 -2.0736394 -0.720235 -6.186528 2.3059344 6.736454 1.8575746 0.37260783 1.5353485 -1.3626035 2.3023255 0.48090038 -0.20025879 0.7290516 -3.3325477 2.5560613 -2.023023 -0.094000876 -2.1063225 3.9560344 1.0518603 1.7798948 -3.8762412 -1.3230153 0.14465725 3.4859488 1.9452033 -0.8453387 2.8765423 3.427129 7.7681003 -2.9281127 1.0956826 2.120021 1.5047197 0.078086466 0.7661976 0.780344 1.5141292 0.03889014 2.5814123 2.3824244 3.1980693 1.3605441 -3.2222946 -1.6042454 -4.152339 1.4787922 -0.29654703 1.2433535 0.5828615 4.261145 -2.195657 0.5385555 -4.518866 -1.333677 1.3558459 -0.18482675 -1.9696853 2.8598254 3.0270007 3.7975056 5.275139 1.7901301 -4.1592007 -1.1578068 1.8688381 -6.765981 4.438233 6.1622224 0.2918385 3.8055613 5.558015 -1.8484703 -3.3054454 3.5484538 5.3182344 -0.3641204 0.8863011 1.9782944 8.6661825 1.0558099 -4.371785 -0.052662164 -0.7137989 2.8657434 7.343575 -8.87773 -2.114958 5.8219557 -4.382026 1.9561368 2.0097013 0.6915918 -5.0407524 1.6516923 -2.0736117 1.8756788 4.8519793 6.4040704 8.824131 -1.5037941 -6.7874646 0.57454336 -3.1096277 -4.165919 4.059151 -0.2991279 6.1228733 3.8075378 -3.8305683 4.4703116 3.121858 5.599386 0.092757754 0.22858799 -1.9916284 0.09244114 8.346503 4.7643757 -5.9602566 -6.839324 0.35894948 0.069868624 -4.0904007 1.6821214 3.8459013 1.8511707 -0.6608742 1.3592541 2.55335 4.0509233 1.6105765 7.175321 -0.84233826 0.33615974 0.14828932 0.28281197 2.0771198 3.819346 1.7452209 0.8711201 -3.031383 -0.7516999 2.0066876 3.4022872 1.1914672 -3.0125327 -0.028304458 0.28793532 0.10653931 2.127297 -1.3621066 -0.4581296 2.2057543 -4.0343018 -0.44314235 0.7135857 -3.5624034 -1.4948068 5.5685487 -2.005226 -1.5607865 3.4584026 -2.5525126 4.2675953 -9.828445 0.6973947 -2.6856444 2.2897377 -3.3254328 2.770552 1.4301391 1.7573006 -2.4141538 -3.7777078 1.3453209 0.33757433 6.517459 0.19060767 -3.973335 -0.91816336 0.087385386 -0.82146645 2.2839222 -1.7292247 3.7854626 1.0376191 0.2758897 -0.7813681 -1.7880698 3.6843371 3.8687572 0.62442297 -0.9216195 0.2173777 1.1181782 -2.6407933 3.6655254 -4.2125177 -2.830666 -1.1387931 1.4035468 -3.7664604 0.31728968 -2.6166472 3.2828202 0.05505146 0.3819066 -2.6704643 4.3342695 -2.6603274 -1.2960788 -1.4088519 0.394869 1.1430976 3.2060874 6.7672024 -2.2960525 -3.3902078 3.588997 -0.8738854 -2.77753 -0.028171599 -1.1046584 -0.58256924 5.909205 1.155036 0.99959815 -1.2779427 4.1653666 2.3325348 5.153621 0.80050325 5.873789 -1.7641314 2.068083 -5.9435573 1.2139387 -0.5514575 2.8028982 3.5425298	3-octanoyl-sn-glycerol is a 3-acyl-sn-glycerol that has octanoyl as the 3-acyl group. It is a 1-monooctanoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-octanoyl-sn-glycerol.
16126799	-1.4995629 5.525691 1.8650112 -4.9999332 -4.0293546 -8.923124 -2.0814495 1.5025086 -1.0703702 1.2808504 4.7031064 -5.361878 -2.0718446 -0.012373179 -0.79208684 -1.3562465 -1.5198247 -2.0715833 -8.127799 3.4484797 -6.5990906 -6.433484 -2.7907073 -4.799362 -2.5458136 2.1718984 3.4676218 2.7139242 -1.2299188 -6.675314 1.1946403 -5.0019975 -0.9933393 4.0999646 4.3818874 3.814762 -1.6627138 3.658215 -1.5254147 4.905241 -2.9639015 -0.46364284 -1.3349926 -1.4120002 -3.201728 1.2612736 -0.03440155 3.5105565 -2.646635 6.1631823 5.6083746 1.217575 2.2173605 3.016924 4.7548466 0.2612548 3.6095078 3.2628608 -1.8243259 -1.6593808 0.9621308 -4.03971 4.771183 3.1957047 -3.1750824 1.6010721 4.8505893 0.6636845 -1.1656209 0.24060822 1.5266095 4.650999 -5.214328 -0.5857527 -4.381363 -0.56109047 -4.559509 0.25629306 0.59552836 3.303047 -4.973456 -4.4624467 -1.3271655 2.5429397 3.5128045 -4.418511 2.3574903 4.167349 4.9489274 1.3519183 -1.0472851 -2.2674637 -1.2247185 2.7233725 0.6101322 3.738842 1.3481745 1.0930352 -3.2988005 0.22392732 4.034499 -0.04653137 -4.1783085 -4.392983 0.12953447 -3.978798 -4.1980305 3.0953987 -0.32839435 1.8105689 -2.8092182 -3.854186 -3.938897 -0.31160408 4.135182 -2.7417572 -1.343632 3.2730155 3.0795777 4.087476 2.6180348 1.4024065 -4.803926 -0.6404494 2.1965768 -3.2749202 6.4893484 8.120364 -2.3757715 1.5782403 3.8037713 3.7269933 -5.7631154 4.334951 6.0780725 -1.312632 -1.4255927 -1.3112845 10.507735 0.6049833 -2.5846102 -2.0385783 0.5947128 4.8330684 7.4406323 -7.5463495 -0.32787663 3.480337 -2.0062928 0.15875357 0.3665399 0.57667994 -7.1501613 1.8336153 2.2083309 0.22051401 5.2840557 3.113691 6.197282 -2.018177 -6.0033154 0.26243088 -2.0897284 -4.173397 1.9476207 -2.2282045 7.6855264 0.5195511 -3.160612 3.3799996 0.26171148 5.822781 2.2333102 -0.9216542 -2.3512456 -0.5023279 8.57676 8.833349 -3.8308232 -7.8509083 0.039256006 -0.9325365 -5.2850075 3.6387935 1.9112526 -0.28954545 -0.7879014 0.90735847 3.6286736 3.303095 4.2791214 4.9180417 1.5439116 -1.7235353 0.10020277 1.7934129 2.7339919 2.1622486 0.34564072 -1.8265998 -1.7877715 1.0694652 2.473883 3.3039763 1.8041404 -0.6427037 0.8096012 1.1295114 2.3849337 1.6595954 3.3245149 -1.3983035 -0.3735204 1.3899995 0.1764042 3.6555429 -3.956857 -0.18892923 3.5050552 -0.6833492 -0.2126151 1.7895417 -1.4506228 3.246135 -5.3401 -0.50007343 -1.6460259 2.7663465 -4.6635447 4.111156 -0.123635724 2.427774 -3.3350172 -0.5327027 3.6596045 -2.1358144 2.0174816 -0.006631855 -3.9224122 -1.409333 1.827458 0.30310875 0.7142504 -2.310465 5.3949747 -0.14854577 -1.9200399 -0.17936671 -2.3616736 2.219321 4.889603 2.6809027 0.09971744 4.4917307 -0.6703776 -1.3860573 2.992634 -2.3943238 0.12363888 1.6370516 2.0650063 -3.6904495 -0.05661273 -0.26656368 -0.16630378 1.8999574 1.7251235 1.8992871 5.652894 -4.1332073 1.0774205 -0.38755545 -1.4994192 2.0883684 6.5507445 3.631918 -0.40900385 -2.2391744 -0.19730642 0.92102903 -2.038844 1.4569817 0.5723014 1.5780692 7.518495 -1.4224354 -1.3331852 1.2972963 4.7758665 1.177163 6.2127666 -1.2723955 6.53916 -6.4891415 -1.8875554 -7.1223745 -3.3557758 0.34999678 4.620929 2.126865	N-acetyl-D-glucosaminate is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-D-glucosaminic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a N-acetyl-D-glucosaminic acid.
46235676	1.687787 3.8203554 0.57584023 -4.992775 -0.104767226 -4.3473115 -1.8542097 4.009944 -4.6029353 3.5653007 4.6112556 -6.6987944 2.0858154 -1.2594514 -0.8505869 -2.7962825 0.2754747 3.7392726 -8.142189 0.7050926 -3.7629607 -3.7815585 0.09209123 -9.6205 -2.8202474 4.9185786 1.3295058 6.8706584 -4.4374294 -4.6043324 0.40565598 -3.7427177 -0.6444045 4.9207454 6.4028497 5.520343 -2.8434985 8.737601 -1.6560806 6.005929 -0.98948467 -6.086478 -0.74821544 -1.671274 -7.331235 1.4651719 -1.4335848 2.3705976 -1.3802664 4.8427787 5.209055 3.4528258 4.342589 4.6088104 3.2302012 -4.4736795 0.5605364 0.062544495 1.0307913 -2.9337287 -1.0880631 -8.104296 1.2323662 9.79248 3.170899 1.4528216 0.9099667 -1.0506542 2.4713588 -2.5544252 1.5149653 -0.5843394 -3.9481792 3.2464092 -1.7759292 0.75671244 -1.4454079 4.71393 2.087501 1.3882102 -5.2361116 -0.9153895 1.1289837 5.956482 1.599118 -1.8459623 1.1984769 2.0034466 9.219407 -4.28119 1.9993278 3.2198098 4.576885 -0.76745975 0.17753127 0.06828177 0.27898693 -0.19093193 2.1389835 4.4161534 3.810062 2.9914694 -4.551064 -1.93731 -5.2272253 3.6722624 -0.88578784 2.131213 2.5352328 5.808918 -3.8537626 2.2595015 -6.7814384 -1.6781188 -0.10520446 -0.7719673 -2.1536903 4.353277 5.0035 7.7369943 8.38443 2.8488657 -2.9693978 -0.54043967 3.2480972 -10.890179 5.854206 9.453237 -1.6361284 4.651878 8.802668 -4.163678 -3.9473772 2.8370702 6.169538 -2.2604778 2.156034 1.4038537 11.025859 0.23041502 -4.693342 1.0786619 0.68195796 4.349157 8.221468 -12.164934 -3.7459917 6.8108096 -5.9848256 0.85548776 0.5045245 -1.1487043 -6.9044957 2.7689943 -2.0288415 2.2697458 4.497214 7.073346 10.357973 -0.7350381 -8.110669 2.856771 -2.9767716 -5.2860866 5.2849455 0.27578047 4.846684 6.6976967 -3.6928408 4.6282625 2.017911 7.324916 -0.3287199 1.2518648 -1.9198805 -0.14603333 10.781513 4.6404495 -8.763041 -9.228846 1.3323339 0.40592366 -4.8291698 1.4245837 6.127868 3.6307368 -2.4398632 -0.37595358 4.4538164 6.3366013 2.0455327 9.803115 -1.0608569 -1.8707569 0.5216303 2.2841792 2.1382124 4.444238 3.629796 0.8306322 -3.9487517 0.6231724 2.406181 1.7584493 1.2191979 -5.090775 0.7550993 -0.62874043 1.8855273 0.7007685 -2.0105562 0.3560781 3.655503 -6.461792 1.8165354 -1.6163926 -4.6657767 -2.7340684 6.7015615 -3.4649398 -3.118074 5.7832026 -4.1405873 4.234923 -13.524287 1.9894972 -5.000286 0.93122905 -4.6169596 5.4900274 1.3503171 2.0021505 -3.0895884 -3.1357172 1.3642197 -0.36029717 7.31445 -0.78801477 -4.281082 -1.5326457 -1.9037715 -1.5065693 2.1944592 -1.151602 2.3136194 2.2324252 0.36249053 -1.8620813 -4.008484 6.3650007 5.59998 -0.043549478 -1.2942584 3.092547 0.89759445 -2.9209762 5.845795 -5.0325923 -4.6468935 -2.3638783 1.5103518 -4.510186 -1.8992741 -3.0890934 2.9195387 1.0461661 2.9368312 -4.036594 6.281619 -2.9972303 -2.8829963 -2.8470836 -0.057590067 2.224679 1.1325135 8.121126 -2.7184436 -1.9255096 4.872073 -3.605537 -5.175479 0.99195874 -1.8412545 -0.44883996 7.050374 3.1228845 0.7961776 -1.5786078 5.399689 5.219583 5.9334326 0.7757368 4.7835555 -1.6840079 1.683641 -4.8644857 3.3992536 -0.104033396 3.1138332 3.1150134	2-hydroxypalmitoleic acid is a 2-hydroxy fatty acid that is (9Z)-hexadecenoic acid which is substituted by a hydroxy group at position 2. It is a 2-hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a palmitoleic acid. It is a conjugate acid of a 2-hydroxypalmitoleate.
20054813	3.03881 7.6210146 2.209334 -3.56693 -5.59178 -12.062876 -5.3023696 -6.7934914 9.471083 6.4159427 7.4736485 -5.7986298 -3.823839 15.833981 4.0441093 2.357598 15.651404 -4.9589663 -18.877829 12.106147 -2.3619504 -12.378024 -9.5909815 0.14058378 -12.864669 0.59840596 0.34622455 14.926457 0.79201865 -6.5424557 4.5938625 -1.9989302 -1.8568145 11.423609 15.158181 -3.8315425 -4.212062 12.457832 -5.2055783 -3.5603645 -9.153326 8.743118 6.743599 -6.354079 0.74400115 -7.585666 -0.5434843 -1.5095968 -1.1200243 9.330741 8.699834 -10.663176 6.367164 -1.6646146 7.639167 8.422706 -6.5747304 9.092528 -7.8380446 -3.5417445 8.545163 -9.323843 -4.6321583 21.789413 -2.6666954 -7.504104 2.9434783 5.0803227 3.3157966 -4.998901 -10.132964 2.0438292 -10.033151 4.323865 5.702918 -2.9269717 -9.711314 13.994266 2.584226 10.332937 -5.6307025 -2.223289 -3.353966 8.567486 -0.39129174 -8.807082 6.4212837 -2.2401557 17.180138 -4.7089605 1.7521557 3.1275594 -1.3697481 1.6568863 -4.385769 6.052166 4.1856055 4.6445866 -0.19190525 -4.5433598 6.5806193 -7.4883337 -12.222931 1.6787455 9.827386 7.671197 0.93178433 -13.970308 -7.487907 13.301925 -6.6778436 4.552914 4.6331906 -2.154865 18.008642 -7.6458964 -0.17318113 3.2434661 8.649994 4.390321 4.230078 4.0801277 -8.895309 -0.079946905 10.393209 -20.857533 14.048625 4.9612927 -6.9756794 12.799274 1.5310123 3.3330736 -14.557654 13.470947 18.74583 6.3861322 7.1477966 3.0583777 14.417186 12.649298 -7.631651 1.961535 -2.7439618 -4.48948 8.500694 -9.42734 -9.961887 10.614817 -6.9594154 1.5250533 0.4925769 5.424396 -10.17188 3.6863947 1.6215194 6.1779213 11.642171 8.173955 14.532783 -5.597684 -15.657801 -1.1447563 -8.268469 -2.0155733 -5.218503 -3.5138435 25.068172 8.447772 -18.262342 -0.8907023 9.056323 11.570654 5.9070067 2.677063 -4.7383604 -2.5888271 6.5761223 12.958342 -4.590346 1.0820587 -8.217178 4.1283145 -10.512722 -0.4881693 4.6483827 -4.4998565 -3.2495635 2.0588353 2.7859051 1.7750849 6.5124073 3.934594 2.8899853 -1.7214427 9.0635195 2.5704486 8.3260355 -3.0237966 4.2403383 6.4849334 5.36461 3.6178389 3.9952993 11.085532 9.473361 2.7515855 5.806482 3.4989543 4.687005 11.309709 -0.56096673 -5.1979136 -7.782858 -9.945029 -2.8655071 4.6742043 -1.0272412 2.6449018 3.8663626 0.55157125 2.9053624 -9.679423 -0.7450524 6.0208817 -3.8697238 -10.955995 -5.934102 2.5296001 5.431701 4.235169 6.4609613 2.874699 0.96780837 0.2699669 -1.6318359 4.975033 4.163699 0.8528538 -10.820017 -6.4556847 -4.856877 1.4302223 -4.469666 2.7084064 -0.3245224 -3.4934347 -1.7113986 0.9123794 -1.5565449 -7.8169513 0.3355423 -0.7897929 -4.0427876 2.685679 3.613161 8.246487 -2.3467746 -7.9170876 0.3290754 7.3259315 -9.473737 0.058888853 -2.696802 -0.45089 0.74284446 -6.1395473 -0.12609613 -0.38091707 3.6615067 -4.026703 2.8231063 -5.3084946 -2.955396 5.3140826 13.031907 3.1300015 -1.2281681 -2.6106699 0.16608602 -0.2900162 -7.1345305 -5.7246566 -6.842431 4.6035137 2.7950041 -7.861757 -6.356412 -2.948581 6.647813 2.2721472 2.543562 -6.5776525 22.92099 -0.6179795 -1.5914887 -16.346092 -1.012781 -3.8065436 6.7992167 10.018016	Aconine is a diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite, a NF-kappaB inhibitor and a xenobiotic. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a pentol, a secondary alcohol and a tertiary alcohol. It derives from a hydride of an aconitane.
44421647	7.112563 4.445105 -2.8914883 -1.8171215 -6.0000787 -1.3208961 -4.4522133 -1.4246219 3.8344784 8.24362 11.49487 -8.62284 -3.148644 14.404997 2.4527311 -1.5539453 17.072054 -1.6142756 -10.460786 3.9993186 -4.427166 -13.340021 -8.92062 3.5100648 -9.418566 2.333225 -2.1651366 18.206247 -0.14997454 -8.909428 2.7663789 2.9159477 -1.9597514 7.16273 12.448671 -0.17481513 -0.61356807 4.726579 -6.7638664 -1.0403427 -6.596228 4.6539717 16.994307 -6.015032 -3.230671 -2.5540512 2.4453955 -2.2111433 -1.4829987 3.4041603 5.8493237 -6.201668 5.1368566 0.3201457 0.25564617 12.711051 -1.1023912 7.9926424 -1.5272818 -0.08372852 9.54293 -7.4392014 -4.2606754 13.639364 -4.731241 -4.5026684 5.2791963 6.6610956 3.2899253 -4.006761 -8.849944 -0.7793373 -7.488067 -2.8361943 8.069604 -5.8054934 1.7183894 12.784213 5.8122077 6.335977 -3.0182354 -2.5004187 -1.006599 10.405994 2.347947 -7.052921 3.6478071 -6.864259 13.770988 -6.176849 6.3862042 -2.6222239 -6.3511662 1.6839836 -2.4728196 8.427213 -1.844222 5.076103 -6.106666 -3.569335 -0.33263734 -15.264517 -7.8890343 2.371101 8.0004635 7.552006 -8.342728 -12.411274 -6.353188 10.76367 -11.072702 5.9402666 5.2038403 -1.7590686 9.540855 -5.9932866 0.05072317 -4.858091 6.4949436 11.015979 3.2151828 4.962623 -4.264127 -3.565551 12.102581 -13.947079 11.699753 2.703931 -3.4808817 11.611583 2.0371213 1.0294234 -11.03686 1.8033564 10.93647 5.64387 6.401439 5.7033296 10.135957 10.014355 -7.2060204 -1.2205315 0.5418306 6.55131 -0.72461563 -5.577534 -9.186254 5.7895827 -4.4949803 -3.2458026 -6.740167 -3.3545206 -9.064478 3.271307 5.6224027 -3.6848216 5.104144 3.6481712 7.5990715 -6.151135 -3.9574246 3.7306974 -8.7163 -5.3861775 -15.41677 -0.31056026 10.510922 2.9198296 -6.8274155 -6.1996527 0.40155792 6.8440504 -0.09349494 0.97942495 -5.238172 -4.9533143 -4.2521567 8.370577 -1.9738507 4.3801904 -4.900899 5.8672814 -9.787702 -0.6099441 6.418741 0.5570833 -6.584699 4.2863617 3.2899244 2.5141356 8.786653 6.2328305 5.844568 -8.248265 5.7841954 0.8872101 9.590125 -2.019654 1.4161823 3.8957932 3.8039036 1.9267182 5.921095 11.041509 4.507982 7.001578 7.740508 -1.8309851 2.4450078 6.0912075 0.33672065 -1.2117867 -6.7647777 -9.585196 4.3220124 1.2647636 1.9712875 -4.2585382 -1.3457272 4.9590554 8.334712 -8.535715 -6.339529 -1.5981153 1.5235938 -11.232932 -2.1393592 0.961825 0.9363673 6.925755 -1.7559907 -0.37888327 5.8825583 -3.6996577 1.4187982 3.6611614 4.931711 0.032004483 -1.9311247 -12.783639 -6.4146457 -1.4807084 -9.102352 3.031948 -8.775064 -3.297853 -0.12452411 9.350897 -4.3211236 -7.26238 3.1354496 2.6618264 -3.1721835 1.5947112 -1.7777518 11.220333 7.9790826 -3.7808948 3.3071387 -0.7994756 -9.394871 2.890533 -7.385416 1.6353328 -7.222961 -7.4218435 1.2218109 -2.326838 6.5499125 -2.4806104 1.3366852 -3.3508537 -4.4009895 12.995028 8.441039 -2.261156 -2.4108548 2.4732113 -5.2391977 -9.876417 -15.406369 -5.475855 -0.032433085 2.6469522 -0.75246495 -7.74843 -15.811874 0.8928978 13.744592 5.771378 4.9537005 -2.610002 16.593983 4.0154085 -6.347169 -14.790753 2.4018044 -4.6150503 1.3094733 8.097656	Cabralealactone is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a gamma-lactone.
151009	-1.4933085 6.1061983 0.19107419 -2.2935197 -3.2448537 -6.5693913 -4.1303406 0.833922 -2.1560047 0.9719933 5.4347053 -5.1954618 -1.5874099 4.2167697 0.36372232 -0.071392134 0.013256773 -0.9455172 -9.960566 3.2180355 -5.1461477 -4.053522 -1.383932 -3.3165522 -3.9973395 2.0812738 1.3434192 4.323182 -1.8884187 -5.1272936 1.6579651 -3.119824 -1.8341148 4.192122 4.9483256 4.134115 -1.1625628 3.1125968 -3.2461398 1.440052 -2.5324519 -1.0494735 -2.1224477 -2.2286453 -2.3527226 0.7706875 0.71703655 1.5479934 -1.4785637 4.465927 4.351481 1.1443444 2.3808599 1.3040415 2.8107014 1.265243 1.632907 2.6864753 -2.2318072 -2.6536355 -0.015496716 -5.0547395 3.6878593 5.0321255 -1.0759728 -0.51259196 3.6191368 -0.1110766 -0.71649724 -0.3963347 1.5240833 3.837667 -2.918963 1.1262351 -2.7707682 0.5954914 -3.645451 2.553023 1.2949346 4.481356 -3.345385 -2.8081295 0.60057586 2.059806 1.6542091 -4.509778 1.9697175 2.0778651 6.386179 -0.3083086 -1.2855226 -2.8247516 0.71123976 0.37877 1.3315859 4.083656 0.1630536 0.9205738 -1.2717313 0.8793813 3.520462 -0.12632844 -3.1311827 -3.8052197 0.4159633 -2.3017154 -2.6930857 3.117051 -0.14146836 0.18210357 -2.2026095 -4.046312 -4.265372 -0.74694866 2.269028 -0.9076083 -3.3737903 2.803306 2.5555751 2.742587 2.6323516 2.7415674 -4.2243876 0.5341618 2.0550551 -4.138786 4.6481676 5.581421 -3.1280615 1.2628276 3.081102 2.14602 -3.4021323 2.1542702 4.6927114 -2.0970871 -1.1348522 -0.69970673 6.611917 0.6594544 -2.3225253 -0.83583 -0.6379876 2.6775093 5.37624 -6.168182 -0.60362834 2.6907723 -1.4172131 -0.24795757 1.0863104 -0.051005695 -6.201186 1.8852801 1.6777574 1.5639107 2.9718006 3.5551677 5.3155956 -1.9871006 -4.1237335 1.2397044 -0.9103652 -3.0989196 3.1286843 0.9257142 5.9189873 0.22761965 -1.0602894 2.2925494 0.8009498 6.286369 1.1308846 -2.4092424 -2.8512957 0.8237785 6.681831 4.9661927 -2.7280352 -6.2927537 -2.0583453 -0.3069402 -4.930868 1.3887174 2.3317363 0.04693052 -0.21741457 0.05250611 3.5660002 2.4064221 1.7372019 3.9389517 1.554673 -1.8188792 1.9313002 1.4928706 1.50382 1.1473454 0.27560824 -1.0597775 -0.43245405 2.436524 2.1817474 1.2369078 3.9429972 0.5572687 -1.7329003 0.45069188 2.560515 -0.10178211 3.3133817 -1.2652003 0.28317302 0.65225685 -1.6676072 1.7895135 -0.5184926 0.849892 3.35732 -2.2132268 -1.0966685 0.7245103 0.30185634 2.2377586 -4.0656776 -0.08548312 -2.1114511 1.619487 -3.4760122 3.9869478 0.304054 2.3310156 -0.92529094 -0.35115063 3.5870352 -4.0641418 1.2492836 -0.44989678 -4.148282 -2.9468977 -0.9576764 -0.21045215 2.0487263 -2.0861826 5.417588 2.0902307 -2.727853 -0.9972559 -1.0875905 2.8813577 2.4426432 1.4827063 1.5735726 4.162919 0.27155715 -1.9246845 1.6694769 -1.6891181 -1.144868 2.630732 2.3649552 -2.115925 -0.8371813 -1.3612113 0.60256153 1.1627045 2.6469147 0.33448333 3.9755106 -2.7032583 1.8707918 -2.2568073 -4.0959873 -0.88506913 5.760319 5.536753 -0.46879238 -1.9990741 2.3617337 0.97728 -1.703044 0.8714959 -0.8962691 3.3405025 7.544396 -0.06321297 -1.8999579 0.9930323 4.3431325 2.7185464 2.1502855 -0.49054906 6.5919995 -6.4171143 -1.0329119 -3.7928286 -3.7842796 0.8273753 2.5435228 2.1197817	6-O-methyl-D-glucose is a D-aldohexose that is D-glucose in which the hydrogen of the hydroxy group at position 6 has been substituted by a methyl group. It derives from an aldehydo-D-glucose.
16127256	-2.889059 3.500895 -2.0688663 -1.4261631 -1.4713453 -5.057067 -4.600781 0.29647446 -0.4819702 -0.82487196 6.148046 -7.54144 0.60797 14.360248 5.067993 -1.1524239 4.6023755 -0.8868849 -11.599981 5.9886723 -4.0013857 -2.9208777 0.45464236 -5.4366846 -2.224346 -1.661727 -0.74837005 8.9946995 -2.3792188 -2.2760155 0.28585076 -1.6335816 3.7437263 4.2584763 2.9300299 5.864862 0.36843124 2.3454473 -0.057780832 -0.81989837 0.988637 1.9168361 -1.9806385 -7.3491645 0.8467694 -3.7548962 6.9077487 -4.1137943 3.545525 4.2761 4.9042854 -2.4667172 2.642809 5.2784886 -0.28531966 -0.64457726 -1.4514841 -4.6808877 -5.3886695 -2.5266356 -2.8352258 -1.2880766 -1.2726384 5.3096824 -1.2612889 -0.87188303 -0.48391393 2.6557593 -0.15131667 2.1545708 0.86009943 1.9180905 -3.7026753 -0.72332036 -2.0320194 -1.8893373 -5.372869 8.878101 6.8801475 9.189062 -0.62898976 -3.3123531 0.61540973 1.3627462 -0.68645084 -1.4866946 0.28112027 -3.0816364 8.531865 -2.2989361 -3.7589736 -3.478623 2.143791 -0.26266497 1.8371543 4.1952505 0.6826399 1.465503 -3.36056 0.21313122 -0.1382457 -6.454777 -6.388358 -3.451574 2.7605038 2.0859652 2.033519 -5.16637 1.3987236 0.6307885 -2.2127879 -4.246017 -6.4798274 -2.0725157 5.729017 -4.1576214 2.9141068 0.35460567 2.1382973 5.561385 3.5914135 1.0309325 -5.112703 -0.22027569 6.994921 -7.9478188 6.6065683 3.1429422 -3.4312494 2.6609828 6.816891 0.43108997 -9.900586 2.8764095 9.1363125 2.425487 -2.2412403 -2.2586412 4.2336245 7.6394486 -5.090939 -2.1414459 -3.8354037 4.9631333 8.8610935 -7.050091 -0.4855537 0.7867802 -5.446197 2.26539 5.487613 -2.175407 -16.101015 3.3035002 -2.163745 0.52548087 5.415575 1.6627054 2.595125 -8.73587 -4.435066 1.9794 -2.4946523 -5.5983157 7.0053797 -3.8270445 8.239374 6.537387 -2.1846216 -1.6184564 -0.8791777 2.3039544 4.312778 -1.6015009 1.4913803 -3.3616326 4.725916 2.4941921 -4.305318 -1.9508977 6.383108 -0.73062956 -4.375717 -2.4312057 5.2240567 -3.4718316 -7.455003 4.555052 1.0734961 1.514966 5.444734 0.8991127 0.10961276 -3.334138 -3.29532 -0.78343207 1.942322 -3.7600756 -0.89154035 -1.8697706 2.0357316 -5.53648 2.805305 2.0428348 -0.0075125135 1.2246344 -0.19348569 -1.965909 5.667741 2.1945584 -2.0791886 6.1089506 0.42227292 0.5108297 4.2633376 1.3447629 -0.9448913 5.340002 -0.19509014 -1.9159207 1.2652061 -7.653772 -4.130977 -1.051203 -8.458313 -1.717034 7.0386868 -3.1439798 1.9085263 -3.616459 3.3975847 8.47905 0.68514204 -3.4411764 0.18556267 -0.95440894 -0.5571099 -0.7759657 0.79039025 -0.54951864 0.7013923 -3.417688 -1.3800061 -1.6775836 1.6001737 -1.1066301 3.3380206 0.19060606 -2.2353425 1.8591543 0.58653265 3.4979742 4.5133915 -0.3929835 -3.8962276 -1.4026945 3.2354705 -5.427507 1.9737133 -4.454858 -0.5356686 -4.0598254 -6.0781417 4.194999 -5.836299 2.3117537 -0.8659903 0.035862975 0.99199426 3.0432286 3.7065635 -3.2354257 1.0223064 7.5129848 9.551372 -2.849977 5.268532 4.8880363 1.9929049 -3.3391213 -8.913118 -6.1382 -8.566093 7.455701 5.37392 -3.9278286 3.4178672 1.3525836 5.834747 -1.4912933 2.0760612 2.3167212 8.411255 -5.499173 0.84610903 -3.6551418 -1.3134601 1.1785378 0.822551 4.375263	Streptoverticillin is a carbazole alkaloid that is 9H-carbazole substituted by a methyl group at position 2, methoxy groups at positions 3 and 4 and a (2S)-2-hydroxypropyl group at position 1. Isolated from mycelial solid culture of Streptoverticillium morookaense, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a carbazole alkaloid, an aromatic ether and a secondary alcohol. It derives from a hydride of a 9H-carbazole.
7997	0.8091109 1.4147428 0.18554308 -1.350139 -0.6482862 -1.1811339 -1.4273436 0.1743753 -0.4782294 1.2647965 1.9215747 -1.0808392 0.50073874 -0.07930067 -0.2977846 -1.0437973 0.6538148 -0.05704637 -2.7355359 -0.23112814 -0.16188616 -1.4382837 0.08573024 -1.7195289 -0.9277589 -1.1421783 0.098564304 2.4336548 -0.8831442 -1.9713573 0.47350213 -1.3847665 -0.91895664 1.2126025 1.8207188 0.7954452 -0.3729084 2.4587147 0.5226887 0.531859 -0.27968693 1.0674539 0.15571705 -1.9100667 -1.2613454 -0.43800494 -0.044533722 0.7474655 0.7407467 2.0005965 2.0770702 -0.31459996 0.7755059 1.2675985 0.77181613 -0.8797142 0.5707376 -0.94110113 -0.455353 -0.8248433 -0.37819633 -1.4802632 0.72089136 2.6953368 -0.10750148 1.2396877 1.0093254 -1.5578122 1.087016 0.7611954 0.25452936 0.27944636 -2.3165917 0.6043313 -0.69161975 0.07749538 -2.1032674 1.7307955 0.37454283 0.39099854 -1.7751266 -0.43345505 -0.43253744 1.6592786 0.71116054 -0.7250328 0.49878415 0.4417776 3.4299421 -1.0543557 -0.10958807 0.91012025 0.1921991 0.7113317 -0.31447566 0.018564537 1.7814094 -0.32520607 1.6398574 0.0026404858 1.2284614 -0.103726886 -0.893349 -0.37200835 -1.9830195 0.796244 0.007721111 -1.2658734 -0.33730286 2.4866614 -1.0550433 -0.24254611 -2.2824123 -0.47812068 1.0646919 -0.048464596 0.10038544 1.8194042 0.9331077 1.5814596 1.1212225 0.27113628 -0.044051737 -0.61042696 0.2643506 -3.4305599 2.5851874 2.2412195 0.5970543 2.4916606 2.300212 -0.4999355 -2.6573024 2.5150914 2.1331182 1.1618074 0.3671698 1.3831878 3.9939091 1.9995748 -1.4465762 -0.08341178 -1.7133303 0.7743528 2.4218593 -4.326736 -0.8146975 2.102912 -1.5238254 0.7017354 -0.17987756 0.6740704 -2.1416688 0.89232916 -0.113477856 0.3582385 1.6544582 2.039243 3.4584877 -1.2712868 -3.517759 0.23178387 -1.2950907 -2.0135357 1.2333709 -0.7116802 2.5703232 2.415953 -3.151868 1.644538 2.4272096 3.6849933 0.33847916 1.501616 -0.8610406 -0.5223145 3.2554624 3.0746055 -1.9670169 -2.6022873 0.07942155 0.3543467 -2.0903676 0.4052538 0.74999136 0.4725869 -1.1185445 1.0977876 -0.06414902 0.82255423 0.72902334 2.7829182 0.665687 0.29444036 0.836877 -0.65489584 1.7103423 1.1791927 0.58198917 0.9759859 -1.5329621 -0.43462238 0.1196806 2.2083385 -0.463189 -0.30083573 0.35538355 0.6490573 0.11723411 1.5066481 -1.2995319 -1.1374924 0.6565557 -2.079975 0.43233022 1.4918627 -0.9381732 -0.77805936 1.4567618 0.9700447 -0.49945104 1.7528893 -1.9945211 1.4576874 -2.9223797 0.6012278 -0.7645668 0.8431168 -0.7682421 0.50522023 0.84450734 1.1020362 -0.716234 -1.603872 0.45972052 1.2775056 1.9192123 -0.33565935 -1.8451087 -0.78819203 0.6094267 1.2928565 0.96606797 -0.25438678 0.43092138 -0.4002678 1.1033924 0.52787405 -0.8842454 0.26653334 0.98717165 0.31590432 0.024401587 -0.09428649 0.16118495 -0.60310924 0.51859266 -0.81161326 -0.2947741 -0.69366044 0.7459714 -0.9523413 -0.9704292 -1.7273006 0.96871024 0.7430379 -0.7002281 -0.12554672 0.9463175 -0.6952615 -0.36970854 -1.4854234 1.2750171 1.4635689 0.8959391 0.8231429 -0.9497034 -0.9880719 1.1288564 0.39072365 -1.6364617 0.15145561 -0.59166414 0.044108227 1.6677502 0.17894495 1.2373726 -1.2700926 1.3925076 1.0622147 2.5140514 0.8552957 2.4759035 -1.2090039 1.184125 -3.1855488 -0.3778208 -0.044226177 0.5186251 1.4705442	Propyl acetate is an acetate ester obtained by the formal condensation of acetic acid with propanol. It has a role as a fragrance and a plant metabolite. It derives from a propan-1-ol.
819132	-1.1776396 1.6668204 -1.288893 -2.7258513 1.7313317 -3.151316 -3.6748047 2.0677702 -1.313618 1.025572 1.6120689 -3.0650964 0.5544486 2.8154502 2.0120673 -1.2976389 0.17124766 0.44349247 -5.3512845 2.3085363 -2.576901 -1.9810369 -1.5599815 -1.9830196 0.49946937 0.5589432 -1.242128 2.0833008 -0.67796075 -1.9796228 0.9737194 -0.31065255 2.0119252 0.8595756 -0.04445813 1.5354943 1.1569072 0.8405594 1.0117664 -0.14386831 -2.1904519 -0.2352415 0.09542027 -0.65544003 -0.30728894 0.15944596 3.4550478 -2.261878 -1.0384426 1.2220786 2.5862963 0.40935922 1.96399 1.8414235 -1.5485966 0.6277705 -0.29657912 -1.3779006 -2.526905 -1.1967944 0.3529984 -1.2574499 0.5816489 0.056414247 -1.5850923 1.1356978 0.16155146 0.2825391 -1.7168714 2.3059194 0.38065282 0.12624796 -2.2516305 -1.3647717 -2.2594817 0.23007207 -1.6156232 1.1673858 3.442125 3.2318065 0.21635857 -0.2750805 0.3854401 -0.32380912 -0.01272732 -0.3601449 1.7089415 -0.062720895 2.7648041 0.12377128 -2.3574798 -2.0429132 -0.9439704 0.270617 -0.07282773 0.9970241 -0.03381093 1.117981 -2.5924833 -0.050717555 0.2841851 -1.3372606 -2.1540747 -1.6811687 0.559908 -0.36972702 0.86066765 -0.8324727 0.47254658 -0.1831086 -1.3201118 -1.6845056 -1.5110183 -0.6100011 3.3417313 -1.2053202 2.6174867 1.6429938 1.6004606 2.2512758 1.3581336 -2.0321167 -3.486463 0.16261698 2.5336485 -1.7054893 2.8341708 1.7340038 0.37002978 -0.16935131 2.696791 1.0859554 -3.5131714 1.7692561 3.9865198 2.1198182 -0.75714654 -2.867898 2.222395 2.1408815 0.23059252 -0.03678 -0.06762709 0.95868254 3.9762585 -4.5280337 0.024296904 1.5179938 -3.5499015 0.30757332 3.7431488 -1.2030437 -4.7868314 -0.13126203 -1.26261 -0.18448345 2.9799821 -0.00011767447 -0.7175373 -2.4255564 0.8053578 -0.12449241 -2.440742 -1.2978301 2.5027823 -3.4625096 5.180462 1.3609409 0.14615422 -1.3885584 -0.58621347 -1.4875468 4.3009033 -1.3995076 1.452977 -1.5264131 1.8788451 -0.9426934 -1.5236957 -0.16552375 2.3496828 -0.9765572 -1.1251918 -2.0035622 3.208308 -0.5261399 -2.3546953 2.3032544 -0.29857975 0.07322458 4.9610147 -0.5079905 -0.6213551 -0.45894378 -2.949981 -1.6726257 -0.7893635 -1.4280212 0.043467782 -1.5847046 0.71353614 -5.310411 1.0102797 0.7545024 -1.0486385 1.2833178 0.23531553 0.08015185 3.3294232 1.9122398 -0.23999119 4.1092463 1.8137771 4.5234966 1.6066844 0.6230027 -1.4211409 2.7296505 -1.1307955 -0.7500095 1.7876623 -4.741942 -3.7005339 0.16412021 -2.8341877 -0.368286 3.0819635 -2.4112315 1.6721058 -2.2633152 -0.32786107 4.3971066 0.38574687 -1.0813818 0.26847056 1.5952792 -0.6035849 0.26499617 1.2616913 0.6275631 0.51455325 -2.4366722 -2.4331515 0.26149273 1.839096 -0.7547258 2.9084382 0.30634302 -1.6713072 0.66148967 0.5531534 2.376514 2.4198604 -0.14422417 -2.704202 0.77217215 1.5304025 -3.9476414 1.5542936 -2.0586789 -0.95138335 -1.1042095 0.0044611115 1.6051724 -0.989224 -0.5553722 -0.22709599 1.2919108 1.095346 2.3009386 1.5291386 0.50847846 1.4339753 2.9482455 4.7567863 -2.8372762 2.0249422 0.8012771 -0.7269031 0.54007494 -1.365894 -2.8522422 -2.097996 2.5758176 2.6014452 -2.1575437 2.3310623 -0.114228494 0.060399994 -1.7366787 2.7014823 0.107883096 1.5468473 -1.6283213 0.4392788 -1.8263382 0.7212859 1.1365439 0.8576787 0.6965959	3-amino-4-iodopyridine is an aminopyridine that is 3-aminopyridine carrying an additional iodo substituent at postion 4. It has a role as a Saccharomyces cerevisiae metabolite. It is an aminopyridine and an organoiodine compound.
86289696	1.6333115 3.709051 1.0361428 -5.718233 -0.8439874 -9.272224 -2.008912 3.4373856 -0.36720997 3.8680308 4.493229 -6.9788337 -1.6027918 2.6710436 0.6371969 -0.83819544 2.3514128 0.61286384 -15.318867 4.392719 -6.149028 -8.505247 -3.0053952 -10.561152 -5.969885 5.3678393 1.4300951 11.800467 -2.9894357 -5.3674693 1.7578499 -3.478158 -0.21655561 7.209033 12.964361 4.6303487 -4.2030635 11.015314 -2.6735625 3.8884099 -4.7819343 -3.9399307 -0.6220283 -1.7595916 -6.7177978 -0.5783052 -1.060667 2.3141239 -0.043135464 9.601475 6.8108797 -0.027379692 6.1771116 2.4477675 6.7455845 -3.7303064 -0.3777839 4.022226 -0.26469246 -2.5810802 -0.31830686 -8.05459 1.0379782 11.802897 0.2371208 -0.15789832 1.863952 2.506374 3.3353202 -6.508591 0.7300091 2.066864 -8.357442 4.8981276 -1.5348806 -1.9031687 -7.82382 8.953225 2.594263 4.5265827 -9.511004 -2.7687378 -0.82780236 6.720023 3.4682178 -3.7278645 1.8923306 1.1024785 11.003083 -5.3928742 0.099982664 2.5745096 4.4246325 0.26453462 -1.5555882 -1.2263309 1.5260615 -0.4434514 2.3711565 2.3821323 6.480141 0.88174057 -6.8161564 -1.8895167 -1.0984195 5.4835954 -1.9903576 -0.10078992 1.5048909 7.4037404 -5.896542 2.8255723 -4.7661295 -2.2072628 5.835724 -4.6155324 -2.761733 6.0102353 7.1813526 8.636497 9.898929 2.7464943 -5.2150736 -1.4774275 4.2099805 -16.806982 10.761765 10.01834 -6.8620977 5.294179 6.64571 -4.161897 -9.353381 7.512438 10.868912 -0.6536982 4.371568 1.4111941 13.362209 5.4045715 -6.089633 0.76282644 0.11151378 4.4272685 12.080721 -12.515844 -7.041293 12.334905 -9.398098 0.7431371 3.2015464 0.7786822 -8.374241 3.421557 -2.2083244 3.3302584 8.561652 9.177991 14.484958 -3.9042876 -12.8031225 2.1409898 -5.2069473 -5.1226845 3.9625533 -0.29915756 11.782774 10.903298 -6.3233795 3.1573782 3.987246 10.004493 0.4784525 1.2118965 -2.7782166 -1.2593518 12.578218 6.901539 -8.889047 -7.8258843 -0.67999744 0.28386796 -7.3315077 1.2252616 5.6427503 2.3055277 -2.2631617 -2.6183941 3.429411 5.7249374 4.9063864 10.481915 0.12323995 -0.87291414 1.0772679 3.9659352 3.0818346 3.9277256 5.1740117 2.9182928 -3.1829739 1.3767204 4.573403 6.5060077 2.9000363 -4.7797422 0.67514133 -1.8439887 0.6831723 1.2952781 -1.0463172 -1.2313921 -0.5675517 -7.291527 -0.39075086 1.5653056 -2.8017817 -2.4140093 5.4792066 -3.843103 -2.6784034 3.9481323 -4.683959 5.854965 -12.367408 -0.14437327 -7.837865 1.9378289 -2.511812 6.170978 1.8840876 2.479222 -2.5040846 -1.9405992 -0.4879191 -0.5165623 10.261398 -0.53834325 -7.4858685 -3.2382257 -3.650534 -1.7680538 0.6839811 -0.94950813 4.406103 3.5761797 0.43070507 -2.6860816 -4.325093 2.2616258 6.470418 0.62672794 -2.8921416 3.6679833 2.6709921 0.13094318 5.9011793 -8.619832 -5.200264 -0.39444706 -2.452005 -4.3958173 -1.4165756 -2.312854 3.0899894 0.22502905 4.9957414 -3.6221726 7.195497 -2.370746 -3.395801 -3.1560457 1.0769539 1.1924319 4.934217 10.51592 -2.270369 -4.251887 4.2336354 -1.908603 -5.098899 -0.540565 -0.30996618 -0.12675688 5.7636733 -0.5899214 -2.3934884 -2.8949416 7.7859497 4.9153843 4.885309 -2.0622618 9.2157345 -2.784096 1.0251385 -10.45805 2.2122416 -1.3308293 4.059785 4.847398	Ascr#25 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,14R)-14-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,14R)-14-hydroxypentadec-2-enoic acid. It is a conjugate acid of an ascr#25(1-).
5280602	-2.334977 5.7616816 0.37636098 -1.6471395 -1.8024784 -12.478237 -4.476513 -0.30999112 3.1801136 3.5562654 8.833616 -8.758442 0.42341536 10.619326 5.7703896 -1.0738648 5.9718757 -1.1261705 -17.464542 8.658407 -2.532015 -8.329607 -1.0764973 -6.3942814 -5.734435 0.37188208 2.3614326 11.688663 -1.3339756 -4.296646 2.543276 -3.2413278 3.9145112 6.611444 8.323611 3.1506004 0.12022459 4.5634747 1.8302187 -0.3304701 -3.932042 4.7050347 -2.1705801 -5.7632365 1.6195859 -4.9236646 3.9178271 -2.293694 1.106146 8.968627 7.9735627 -1.8416123 4.412136 3.1652603 4.540124 1.3410518 -5.196422 1.5597446 -2.2589526 -1.7379038 -1.2740638 -3.4153967 -3.2085273 5.916853 -1.889272 -1.5167868 3.891369 3.2563448 2.2519143 -1.7622842 2.6313574 0.2986577 -5.0159807 3.003029 -1.5798552 -4.1389155 -12.2453785 13.141235 5.412045 7.697116 -2.883052 -5.9288826 -1.6202204 1.430674 2.701843 -2.2252584 -1.4778981 -2.5159264 11.046294 -4.394281 -1.9288512 -3.3051498 1.7708856 1.8473798 1.0318086 -0.6604649 6.35378 1.0547385 -2.002835 -1.8893782 3.9921985 -5.616088 -9.464506 -2.026395 3.5826225 3.5790272 0.7459527 -5.48105 2.5139508 1.8193977 -4.3797374 -0.1255261 -3.7406363 -2.9728582 9.678507 -3.7968311 -1.3955861 2.793572 4.818332 5.9911804 7.577169 -1.4540582 -5.2644415 -3.4640067 7.0158634 -13.219244 10.723406 6.494145 -7.6882033 5.4899163 2.1688704 1.4270858 -10.016703 5.205975 14.020358 5.5262604 2.5224833 -2.5480142 7.929887 10.514725 -3.744711 0.087634146 -1.6756458 2.721866 12.978772 -9.601641 -4.721829 5.5762024 -6.5977073 1.1344448 7.4577794 -0.41031632 -13.813303 4.1390257 -0.9080701 4.607483 9.826313 2.8076963 8.516772 -7.283888 -10.764514 1.9306383 -2.9320707 -2.1680582 8.647572 -3.4135752 15.933194 8.657851 -6.92917 -3.6024199 3.8248417 7.574234 6.4902377 -0.59223163 0.061020717 -0.59807515 7.1045294 6.142433 -3.8103967 1.9206042 -0.5233076 -1.0650529 -9.7315855 -3.2144504 3.061964 -3.8206275 -2.9231813 -0.23293987 0.6585424 0.22550015 3.2374516 1.8237014 3.8790941 2.0789027 -0.8736189 3.8353918 5.5908985 -2.3992572 1.6755866 1.385718 0.9175104 -3.727242 3.7174742 7.1924667 1.2314142 -0.70947134 -1.2776458 -2.0191078 3.985457 3.9229834 -0.14297791 2.4495246 0.14724098 -3.9182756 1.2027627 2.965935 -1.2839144 1.6341672 2.6689107 -2.9693906 2.601563 -4.1452045 -6.5217056 4.503545 -5.113206 -3.66693 0.18725911 0.31013107 1.2466155 -1.7954445 4.4389358 7.696461 1.8163316 -1.6346527 -3.3083334 0.048986863 2.386411 -0.8981199 -5.3019576 -4.1820655 -2.694003 -4.210206 -2.8108907 -0.84485173 4.313486 0.69284105 0.4549496 -1.9728317 -2.8869896 -0.41661674 2.30319 5.4018974 0.6125916 2.809703 -0.73221993 1.7054179 1.7915567 -7.941048 -1.630352 -1.6341896 -3.3341796 -6.874578 -3.5494468 0.8860834 -3.764143 0.48104596 2.5679393 2.1623936 2.1167476 2.2162926 2.0097415 -3.8797686 1.7049602 5.9554157 8.615696 3.5704713 2.5310712 2.3174264 4.985624 1.469454 -8.725072 -2.9887247 -5.1230106 5.6236544 7.775675 -5.014186 1.6432601 -2.6039402 7.495467 2.5561976 1.1743581 -1.6189579 10.802806 -1.806195 2.900109 -8.282593 0.55576324 -3.4498158 3.8741589 6.700622	6-O-sinapoyl-D-glucono-1,5-lactone is the 6-O-sinapoyl derivative of D-glucono-1,5-lactone. It has a role as a plant metabolite. It derives from a D-glucono-1,5-lactone and a trans-sinapic acid.
1073012	1.141055 6.712104 -3.5230708 -5.2333455 -0.48985392 -6.391154 -9.011645 4.0367947 -5.954442 3.039274 8.609812 -6.97158 -0.7961353 3.863341 0.50132513 -2.5093513 4.0763555 1.1141083 -8.707572 6.005364 -6.7321672 1.3231341 -4.2355103 -9.185826 -0.7946218 -1.240593 -0.0464898 9.38547 -4.887226 -5.940383 -0.9788761 -0.7291875 -0.5989888 7.9834037 2.1512015 3.2383416 2.0126414 6.007224 1.0205667 -1.2186532 -4.8627987 0.23968408 3.3789556 -1.9061745 -4.336344 -0.93472445 6.022103 -7.449223 -2.5506122 2.6692574 6.1503882 0.653937 3.2998707 1.6948365 -0.949389 1.818451 -2.9883025 -2.6933384 -6.1710997 -1.3960755 1.3983899 -0.20872429 -0.95782435 6.641774 -4.8460193 4.002049 0.25133967 -0.9476358 1.5123786 3.800885 0.45338124 1.2196323 -2.385047 1.2635214 -2.6945016 -1.8058109 -1.8484397 7.956336 8.585279 8.355227 -2.7521849 -5.8877273 -1.0993904 3.979812 2.9971244 -4.9597573 0.24152514 3.2888632 11.290235 -4.295614 -1.4854523 -3.758914 -2.8767257 3.6313577 -3.3648343 4.2049546 -0.74523777 -3.3391385 -3.8395712 2.595811 -1.6388267 -4.3967113 -6.815896 -1.4156941 -0.62191266 1.7476339 -1.2838405 -5.806592 -2.1066267 6.8664427 -5.3467307 -2.2956226 -4.1406875 -2.3038683 6.7559414 -2.9550283 0.7198692 4.8544784 0.5383854 6.6565914 1.7328378 -2.9783149 -3.9772599 -1.4019989 5.523571 -7.3401556 9.006233 7.016382 2.638964 5.243233 6.9800563 -2.563685 -11.704304 9.734408 7.1331453 3.128803 2.5556939 -1.0915271 5.3887053 3.4353132 -2.8245642 -0.44687656 1.3992587 1.8508245 8.720257 -6.4790483 -5.3347683 8.34505 -4.4497023 1.4160615 5.778957 -3.856767 -2.6717498 -0.8498886 -1.7994065 -0.40858164 3.8497338 1.4776387 4.7373013 -3.924866 -6.159446 -2.7201083 -10.388644 -1.3448079 0.6006076 -7.7845173 14.124087 6.436536 -7.022542 -0.34903687 0.77332085 -1.00422 6.7467823 0.114627585 3.3018703 -2.1359487 5.314773 3.8312132 -8.123852 -0.5259021 6.596999 3.1658351 -5.4889464 1.8966266 4.5087256 1.8824148 -4.1780744 4.807553 -2.6704473 2.3829038 9.522139 0.5918919 4.3184767 -1.3879609 -3.1722069 -2.3064656 4.0350685 -0.72095007 0.023809489 1.3764695 1.8809165 -7.585689 2.1324224 3.5462446 2.8749468 3.6415102 3.4653044 0.05952856 2.4072912 7.7089357 -1.8590612 3.1762557 2.9261987 1.3454503 7.9561043 1.391216 -1.4294391 -2.6640406 -2.6753917 2.007175 4.0768538 -5.9215508 -8.014939 -3.1796198 -6.8827705 -1.2558317 2.4333224 -2.3688638 -0.10369476 -0.05139233 2.2327495 6.1624064 -0.15885341 -2.6208932 1.2446061 4.910757 0.449601 1.1852845 -1.4988017 -0.6011099 1.5655891 -4.2435365 -4.841987 1.1202754 -7.08419 -3.7851627 5.149203 1.8914618 -7.3051124 0.94259536 7.1898837 4.265134 7.1937256 -1.551677 -6.057241 0.7893324 4.444529 -4.2195177 1.4258634 -7.335822 -0.72522587 -2.2167845 -3.543433 3.4060006 -3.6955063 -2.0314236 -2.6364422 0.9373741 2.735881 4.204736 -0.945579 -1.9331731 2.4580514 7.39634 12.168746 -6.085878 -3.2871346 -0.031107217 -2.8878007 -2.715102 -10.690903 -4.00476 -5.091163 4.756971 3.437821 -2.0176094 5.9051895 -2.8646388 3.4707997 -1.2224162 4.8360248 -2.4997973 9.143059 -3.728757 3.01636 -6.84869 1.338684 1.9306294 2.1796231 4.024871	Ethyl 4-{N-[(4-chlorophenyl)sulfonyl]-N-methylglycyl}piperazine-1-carboxylate is a sulfonamide in which the nitrogen carries methyl and 2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-chlorophenyl group. It is a sulfonamide and a carbamate ester.
249699	-4.134796 2.9272728 -1.5889803 -1.6141988 -0.5161871 -6.619147 -8.620754 -0.8042467 -0.7913374 0.29608935 12.2939415 -11.492505 -0.8719456 18.658216 7.5318613 -1.0235139 5.398611 -0.35329404 -15.9595785 9.16148 -3.241672 -3.6364605 1.0269462 -5.540408 -2.5492573 -1.9663191 -4.044194 11.4767275 -3.3742712 -3.154663 3.3475103 -1.7417303 5.1308675 6.423998 2.5193365 6.267771 -0.34173998 2.7637994 2.7164142 -3.3963144 0.14148553 5.7802343 -4.1583705 -9.215606 4.6309958 -7.931602 9.402917 -8.744677 5.0412226 6.475293 7.8921328 -3.2854445 4.435387 6.1406636 0.39865428 1.6534195 -4.878862 -5.697897 -7.3325195 -3.6424553 -3.8195 -3.4879127 -5.3480277 6.8461895 1.8265626 -3.672167 1.9943728 0.18006992 1.9856594 6.254447 2.2204661 -2.3324513 -1.6470585 3.0102894 -2.8446162 -2.3136742 -9.958343 14.844367 8.269069 10.089293 -2.3122299 -5.832248 0.2955857 0.065191776 1.7833744 -0.9184578 -3.0544643 -4.5338073 15.212667 -3.829054 -4.820106 -5.9966717 2.9520524 -0.74340934 4.7824087 2.9542918 3.7757733 0.28327927 0.5960912 -0.32998866 -0.85776716 -8.847535 -7.0818605 -3.955069 2.2100496 5.7367268 2.027822 -10.014688 2.9030046 3.8346941 -4.882466 -3.0399818 -8.207571 -0.69151634 8.289646 -2.7185957 1.0874878 -0.52855796 3.620754 4.1797495 6.385359 0.4145989 -3.9011996 -1.2271931 9.938366 -10.890092 8.551672 5.5188437 -7.1166496 3.4386168 5.58604 1.7306165 -10.686432 5.987281 11.874925 5.9198065 -1.2003123 -1.164168 3.2649343 8.805356 -5.113343 -2.5656378 -5.270977 4.63192 12.873034 -9.155963 -1.1448247 1.5317363 -6.0063095 1.6916368 8.600983 -2.4159508 -15.797671 4.12841 -4.8843102 4.0567803 6.881621 1.6752689 4.6969576 -9.683513 -7.7611275 1.2529635 -3.7566373 -3.8201852 14.386396 -5.1921372 12.280011 10.902065 -5.9365773 -2.524745 5.2121406 4.4110317 5.624724 -1.8124299 2.768139 -3.1196854 6.6893277 2.926626 -5.6825995 0.00077471137 5.3371134 0.5363902 -7.1396985 -4.107032 4.7952147 -3.2502303 -8.516088 5.720972 1.0237861 1.708976 2.4902782 -2.2065086 1.4026083 -1.2051204 -4.5380616 -2.1821508 1.7282954 -3.998023 -0.9176994 -1.3078909 1.4926349 -6.6813755 1.7341143 3.5522726 0.2477135 0.037249044 -3.15039 -0.8958558 4.507438 3.1420171 -5.928846 5.462076 1.5209701 -0.42612827 4.774505 3.7443655 -1.3562912 8.15129 -0.29514688 -2.3264554 4.140398 -10.598974 -7.07528 -1.8895788 -9.785163 -1.8346028 10.916305 -3.2665875 2.577778 -5.0654516 5.1105413 12.174457 1.0480021 -5.2201385 -2.221265 0.6748577 -0.9142929 -0.29733062 -1.5325968 -1.9354966 0.4250666 -5.842784 -3.2375994 -2.3236523 2.0758407 -1.6744535 7.4156957 -1.1301144 -3.3977091 1.6035497 -2.4454856 5.042787 9.469659 -2.2281098 -4.7826796 -1.7410309 2.187103 -7.221097 1.8703107 -7.7087975 -1.8113303 -4.9707546 -6.6358356 5.3541713 -5.977188 -0.19858547 -4.2684016 0.76931584 0.79342365 5.9286375 5.411961 -6.321301 1.6241539 9.9577875 13.563452 -2.0065465 6.6751966 4.739153 5.5867176 -2.0168316 -12.45803 -8.861792 -11.530215 10.552443 7.9764113 -4.011532 6.8257785 -0.2965178 7.2156487 0.48150298 2.0251331 1.8330257 11.490994 -5.162836 4.036673 -4.49265 -2.0158074 -0.06615378 1.1205268 8.804	2-(4-ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one is a tetramethoxyflavone that is flavone substituted by am ethoxy group at position 4' and methoxy groups at positions 5, 6, 7 and 8. It derives from a flavone.
5166	1.1113297 8.91229 -3.665615 -4.5121593 2.2861097 -7.562304 -12.428641 3.3549323 -1.8976572 4.5811343 7.763587 -10.040475 -1.0432707 15.924211 2.943447 -1.4078152 5.239689 0.08932915 -12.93336 8.252735 -7.9929852 -1.5442454 -4.806273 -6.8811564 -5.0898337 -0.9342962 -1.84312 10.567649 -1.0431448 -4.0893974 2.1325161 3.4543123 2.953041 4.8405623 5.218979 2.5070424 4.6581717 2.9690573 0.5538627 -3.3184743 -4.0134916 3.6816177 3.3653004 -1.9921517 -3.1357112 -5.069464 8.972894 -5.861826 -0.01565884 3.1162577 7.908735 -0.20757702 5.15846 3.7008758 -1.0746678 1.212143 -1.1173731 -4.1381693 -6.174302 -1.4946787 1.3564564 -3.4823604 -1.3006532 3.8861752 -2.8335502 -0.92403775 -1.1394241 0.8705393 -0.5001169 3.928629 -2.238999 2.0116582 -2.8330803 0.04676029 -1.9172616 -1.0368587 -5.042791 10.210344 8.35937 6.843329 0.73866355 -4.9856253 3.175353 3.1135325 -0.39838767 -3.4678547 4.335486 -2.8503351 11.917997 -7.081715 -4.344597 -10.354189 0.51159906 -0.8094635 -0.14405857 2.6475317 -1.2267562 -0.76378024 -5.28672 1.0972147 -2.3869333 -6.9331636 -8.605219 -2.860957 7.2948594 2.4843109 -1.1033798 -3.8318253 -2.4755497 7.2100015 -5.715254 -2.5280802 -1.8493636 -4.106671 9.809825 -7.555791 2.921343 3.0169294 5.8095207 7.0171976 5.133954 -2.8150158 -8.728012 -0.47678968 10.145752 -7.798425 12.0638685 6.070955 -2.290624 4.831557 6.2615385 1.4345438 -12.234336 3.9967885 12.958132 3.979003 1.5828829 -2.7862728 4.8178625 8.407443 -2.3858883 -0.45518836 -0.057620704 6.269846 7.8231983 -7.206649 -4.8245482 6.4198503 -9.502 2.8519614 8.915158 -3.8802116 -13.005458 2.9717512 -1.7003351 -1.5200856 6.8233542 3.9479108 4.1021333 -9.52463 -3.4565394 -2.3771284 -9.134035 -2.6351664 1.1422427 -7.289483 15.004586 2.3883793 -0.81806564 -2.9774394 -1.7382513 -4.879649 10.371604 -2.7758255 4.2073197 -4.625269 1.3857496 0.505998 -2.1427703 3.7155027 6.7704186 1.3107289 -2.7980537 -3.4092407 8.559377 -2.388177 -5.447687 1.4735173 -1.2923524 0.116095036 13.072896 -2.0273914 0.06655778 -5.654186 -3.5420594 -0.6648872 0.71340233 -3.9223995 0.1940197 1.212634 7.055699 -7.2233987 2.392828 4.162602 2.3224928 6.8845453 -0.6439821 -3.4036584 8.729191 5.6933265 0.005339332 7.5383782 2.9520025 6.3610682 5.8648543 7.2155843 -0.20827794 2.2860303 -5.2496576 -2.9603167 5.2571745 -16.929945 -7.336604 -3.969401 -5.884678 -1.601434 5.7030606 -5.5859923 3.3753827 -2.9975219 -1.870199 7.623184 4.622192 -3.6534586 -1.1922774 2.8992014 0.44904175 3.0002677 3.271065 -1.857256 -1.1075829 -9.109544 -7.027673 1.7266375 -0.8207024 -1.5521066 6.0403376 2.0496218 -5.3190155 -1.8120822 3.9614687 5.842518 7.870043 -0.42952672 -4.7771745 4.5169115 4.837512 -8.162373 -0.43479013 -6.5632195 -4.9649405 -1.1460087 -7.495079 6.174245 -9.221017 -2.4555626 -3.3345277 0.41795382 0.78988516 5.4669356 1.6239733 -0.20101762 1.7751712 6.902592 14.903427 -6.1801753 3.775655 0.03003905 -1.7765875 -2.401673 -6.6500196 -7.9898033 -3.238374 6.3600793 2.076152 -6.124054 -0.33752787 -4.643403 4.5228257 -2.5441132 0.5654327 0.73643214 10.4678 -5.031189 2.0917084 -8.023481 0.5885406 1.9458193 -0.79155624 5.975457	SB-239063 is a member of the class of imidazoles carrying 4-hydroxycyclohexyl, 4-fluorophenyl and 2-methoxypyrimidin-4-yl substituents at positions 1, 4 and 5 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of cyclohexanols, a member of imidazoles, a member of pyrimidines, an aromatic ether, a member of monofluorobenzenes and a secondary alcohol.
578495	-0.574273 3.2461874 -1.0600635 -2.7716346 -1.3706917 -5.7326303 -3.2129369 0.8289801 -0.9456793 1.2811795 4.054254 -2.8853176 1.3277444 3.3183434 1.8183072 -1.1664457 1.9149956 -0.12665842 -5.6745496 2.5937717 -1.0756991 -1.942961 0.15418756 -3.874692 -0.7364512 -2.8689425 -0.62492764 5.1608253 -1.2948594 -3.367915 0.05701974 -1.5516559 1.1899436 2.8201487 0.3610179 2.868691 0.16913617 2.5728679 1.6615154 0.75836277 -0.9914677 4.4335723 0.37457567 -3.8909292 -0.24425545 -2.8316376 2.9804533 -1.187938 -0.046178028 2.783868 5.036054 -0.64994 1.8046513 2.6374545 1.1021155 -0.8603745 -1.5765257 -3.604245 -2.3690653 -0.29222214 -0.6751296 -0.35781464 -1.016475 1.9251237 -1.9363377 1.6903528 1.0353304 -1.1490282 1.1120796 1.9442089 0.49168435 2.4176896 -2.197496 1.9347265 -1.6569221 -1.4833461 -5.914788 3.10081 3.011468 4.3848195 -0.80655104 -3.3841796 -0.4362548 0.63384604 0.5109726 -2.0999663 -0.57988024 -0.99885654 4.537755 -0.7475467 -1.7163063 -1.9702716 0.27740505 2.8504183 0.7607439 0.20228143 2.5373719 -0.7554138 -1.8885136 -1.7957773 -0.6539228 -2.683227 -3.249615 -2.3476927 0.7559755 1.168633 -0.7048735 -5.936232 0.5369555 2.8511178 -1.0239476 -3.1275702 -3.7413793 -0.45963454 3.686511 -1.1203074 2.8317144 2.1798234 0.36738226 1.7175844 0.40410793 -0.95351064 -1.0226321 -1.4678065 3.8494253 -5.056342 4.094035 3.4043992 0.4515544 2.239988 3.0856256 0.939752 -5.6663437 3.2293 2.923593 2.561181 -1.8706832 -0.7478556 3.1711824 4.072948 -2.0016658 -0.6943135 -2.2715726 0.8633949 5.877204 -5.7316666 -1.0441875 1.7539798 -3.3099134 1.6810863 3.4840143 -1.3899894 -6.072492 1.7289526 0.47076273 0.57865506 2.2834384 0.57215375 3.221164 -4.066554 -3.6936018 -0.3163753 -1.2299845 -2.6256933 2.584167 -2.3676078 6.6226115 4.67845 -5.608649 -0.71009547 2.0931406 2.2952206 2.588046 2.0064647 1.0051425 -2.2152154 3.8413327 2.7416317 -3.2649577 -1.5760074 3.8042223 -0.16541862 -4.128256 0.041659974 1.0054239 -0.05924648 -5.5467157 2.2402196 -0.9830243 0.6712721 3.809898 -0.31565592 1.4322004 -1.3817195 -1.9708531 -1.7619176 4.454983 0.7537378 -0.072659895 0.11830723 -2.0412562 -3.811625 0.7651911 3.1272197 0.37110808 0.9508556 1.458221 1.4387946 3.7390049 3.0873122 -1.605563 2.0512002 0.7503439 -0.97727555 2.4994457 2.0760212 -2.5164053 1.2822553 1.8764356 -0.2937841 1.8276176 -2.156965 -4.834295 -0.14083213 -3.960158 0.97512585 3.2142553 0.77954787 0.37694144 -0.7742903 2.72983 5.6632786 -0.84778583 -2.484054 -0.95655596 1.7976302 -0.6146064 -0.3500677 -1.2748095 -0.5321134 0.50012255 0.29758972 -0.6918511 0.16776629 -1.995435 -2.598797 2.5769577 1.0781249 -2.7675118 1.012629 1.0829725 2.5241601 1.4981925 -1.545039 -2.288185 0.62921345 0.6521504 -1.5042353 0.8045647 -2.6237984 -0.60894597 -1.9594245 -2.4921753 0.5339132 -3.4347792 0.05099933 -2.1861026 1.0066907 1.0711396 0.7412258 0.57540476 -2.301003 1.6473209 5.5625176 4.894148 -3.1085005 0.77234226 1.3234177 0.3297605 0.54116696 -6.1102614 -3.5122576 -3.1944664 3.2658608 1.7634633 -1.6980366 3.832779 -1.3551109 2.6736763 -0.72088945 3.313865 1.4068179 4.8834023 -2.4497776 0.81208956 -3.8235998 0.38439977 -0.44191468 1.2528508 4.363493	Methyl-4-acetoxybenzoate is a benzoate ester that is methyl benzoate substituted by an acetoxy group at position 4. It is a benzoate ester and a member of phenyl acetates.
70680275	8.2194395 20.005291 6.838104 -8.4758215 3.957607 -25.368504 -3.9218605 16.675251 5.6574545 13.841461 16.542784 -13.175892 -1.7876331 5.6666775 4.4889 -12.625774 5.9182687 -1.4774101 -30.07439 12.496662 -22.29795 -19.647852 -19.925764 -16.659746 -16.807528 7.9087763 5.8333507 16.80556 -8.559644 -17.201519 -3.489419 -4.35865 3.124119 16.735777 18.249638 8.106524 4.28975 18.96862 0.5157903 8.610294 -14.733778 0.52410156 -2.6180196 -7.456375 -17.868687 2.7239308 8.119709 -0.15809259 -5.8176513 6.5530057 23.653536 -1.694626 13.905 11.760904 19.534897 -4.037514 3.8683476 -3.2971716 -9.492803 -11.042473 6.4411855 -10.94284 8.655389 11.39918 -4.909676 -0.09833938 9.035095 1.4729416 6.375751 1.7435161 1.9426627 9.743709 -20.917183 5.7005696 -3.60068 0.5875143 -19.785757 4.793283 5.593865 6.4852643 -8.785546 -13.8327675 -2.7139304 6.727544 3.3190305 -2.8925078 11.254542 10.859105 13.409798 -7.3378367 -4.7857895 0.6399596 5.0655084 5.1944127 -9.059813 1.2093006 16.384962 -2.7478473 3.6982195 1.7525774 9.75328 7.548122 -11.221004 -2.9920933 -3.8240907 -4.484978 -0.112993166 -4.166146 7.65089 21.714342 -18.13373 -5.4482117 -12.527112 -1.4259349 15.541595 0.41441804 -0.99272394 -0.6705824 13.52967 12.573074 19.032646 -4.3396654 -24.945639 -1.6913404 10.550565 -22.293772 28.92168 16.336557 -1.2589936 20.030077 13.088014 0.17775053 -18.054464 18.175888 24.285141 2.7084575 8.090775 -0.94001323 28.7622 15.134765 -0.10839745 -6.524983 3.6636524 18.44856 27.688555 -23.036867 -3.8308368 26.111134 -20.550049 3.4203124 14.4308195 1.8268334 -23.576193 -0.2793046 -4.2416134 4.484854 19.847412 19.924526 22.547674 -10.54096 -16.483027 3.559676 -19.87392 -11.7755375 8.650805 -15.138635 27.586931 11.759443 -20.08311 -0.5171271 6.555525 11.3384905 11.507348 -6.689541 1.9738038 -7.520805 23.533775 11.502637 2.2420855 -7.149282 3.8960958 -1.1444815 -8.049271 -1.7641082 11.314471 -0.02473231 -4.5031004 -1.5733609 2.9609787 0.20101663 16.278545 13.933724 3.2621741 -3.2086885 -10.050191 4.514316 3.9336698 -2.7681713 -3.5045059 -3.1675694 -11.981598 -11.17779 11.610851 19.748432 1.185296 3.5320683 4.2688546 -1.1661689 14.550177 15.172377 2.7049766 2.8874593 -0.5862937 3.8463573 1.3779536 9.558414 -6.55216 5.7835073 13.851521 1.050258 -1.657473 -7.121668 -10.593378 8.319899 -17.62812 -10.7803135 -2.1886666 1.2408837 -0.4316443 -2.509029 -1.7410368 13.502119 -7.6729054 -7.5875893 2.7527142 2.6030984 19.242222 -6.0266895 -1.3355037 -4.404372 9.287963 0.5445246 -2.4977112 -7.778066 12.857371 -3.809827 3.333516 -4.4571815 -3.7806594 -1.301227 15.6606455 8.178852 5.067064 0.0638235 -3.3600385 8.795376 6.355342 -19.374613 -3.7310677 -5.379146 -0.10784748 -10.164092 -1.8956783 -3.425311 6.088096 -3.17212 5.3375955 4.4314923 10.404305 -7.858262 -1.0160413 8.284227 17.545868 1.7301769 23.23281 3.8944182 0.37563327 -13.692845 -2.058733 3.512612 1.8476256 -6.733418 -8.825766 -1.3332726 13.956675 -9.540457 -0.09663119 -7.4763784 8.01882 -5.648085 20.553762 0.7089762 15.258243 -6.760377 3.507587 -17.192547 -3.4143827 9.066439 8.560775 8.023914	2-oxoglutaryl-CoA(5-) is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of 2-oxoglutaryl-CoA; major species at pH 7.3. It is a conjugate base of a 2-oxoglutaryl-CoA.
10631	3.6491349 5.422847 -3.1726756 -1.8911664 -5.866229 -5.9232926 -5.793153 -1.7369468 2.5365083 9.028243 8.44231 -6.0812483 -1.3218421 11.728748 3.2232602 1.2026138 11.048461 -2.0996113 -10.717796 5.548899 -5.027854 -10.938259 -8.97227 0.98634785 -7.915191 1.203383 -1.0361685 14.066353 -0.2753354 -7.183417 0.55556923 1.3223689 -1.248502 5.293231 9.541415 0.8115376 -1.9192635 5.5922875 -4.864445 0.21526879 -5.3734736 4.020645 11.16984 -3.5807834 -0.12501256 -2.6578774 2.1311326 -2.9170983 -2.823121 4.411496 5.923844 -6.5050044 4.512851 -1.0656371 2.835659 7.976867 -1.1832224 5.752862 -2.5551298 0.26496112 6.424265 -4.8040557 -4.0922103 10.882219 -4.4230223 -1.9008617 3.1354609 5.279374 2.204164 -2.9866173 -4.432947 1.6210585 -7.136491 -0.290231 5.904813 -5.0323596 -2.2095928 8.829519 4.581722 5.048329 -3.4324164 -2.385756 -0.3483886 8.089733 1.9740748 -7.4424324 4.7738996 -4.7125425 12.303025 -5.084843 3.8165524 -0.5271483 -3.41259 2.682424 -4.176779 7.023726 -0.6209358 1.5376621 -3.765516 -3.1493235 0.7491081 -10.728483 -8.566058 0.021964341 6.015847 3.9834666 -6.675964 -9.980702 -6.1570816 8.655962 -9.195631 2.315613 3.9531405 -1.3755103 8.226725 -4.758133 -0.2933702 -1.2924924 4.298437 6.5970554 1.5732516 3.639679 -4.335057 -2.8031213 8.170519 -10.61156 9.958266 4.0954065 -3.6122096 9.179352 2.8889225 2.7464137 -10.639064 1.9886585 8.999303 4.2603292 6.019743 3.6464598 9.341333 8.4900255 -5.530498 0.13257211 -0.6947075 4.302915 -0.308373 -5.557977 -6.113586 3.9924474 -3.9384546 -0.54351586 -4.2455525 -2.4150524 -8.208714 1.6878021 4.162739 -2.3250847 6.217949 3.2641797 5.2036567 -3.8764474 -4.6200123 3.1466346 -7.5946255 -3.6008937 -10.461423 -2.1306577 8.21022 2.1176481 -7.210608 -3.0580866 0.72191083 4.6122975 0.93837035 1.4415953 -2.5529451 -3.741804 0.65617335 8.352348 -1.6625689 3.7361174 -4.0400615 5.3539133 -9.6269245 -0.5999706 5.0670667 -0.9596093 -5.3617105 3.2432413 1.2345642 1.1750741 7.57782 5.946756 6.275584 -6.273147 3.191089 0.8148362 8.632073 -1.2363126 1.0851346 2.8740947 2.3739204 -0.21772145 4.9685054 7.309083 5.2959676 6.476311 4.4127765 -0.884449 2.212491 6.0958743 0.70574677 -0.5952451 -4.2886496 -6.386062 3.930942 1.5961851 1.192796 -3.190104 -1.362671 3.0288308 4.5722256 -5.1345863 -3.9013836 -0.17114866 0.63175523 -7.280351 -1.385677 1.0284531 0.9675387 3.4490452 -0.46782047 -0.19926196 4.4705606 -3.3627596 1.8839834 4.266566 1.9138753 -0.6482105 -1.9185288 -9.413837 -5.250407 -0.2777479 -5.2365737 2.81629 -6.597486 -3.9959126 0.3681211 5.838936 -1.6503845 -5.9854045 3.344164 0.8342816 -2.8403826 2.9960628 -0.6836976 6.345695 4.544481 -1.8583965 3.229343 1.612103 -7.277419 1.1589551 -5.7137 0.7760164 -6.21763 -4.4032226 1.2632792 -2.719837 4.03945 -2.5752258 -0.62086904 -1.3213528 -4.114257 8.482664 6.7788568 -2.8388886 -2.7638803 0.2997647 -2.2813935 -6.786587 -11.158702 -4.0313997 0.2622371 2.5107107 -0.3671795 -7.535078 -10.322308 0.24630408 9.023148 4.017268 1.5687704 -2.4344265 11.904777 1.5500797 -4.4583163 -9.544679 2.3220737 -3.0046358 1.7996173 5.2380457	Medroxyprogesterone is a 3-oxo Delta(4)-steroid that is pregn-4-ene-3,20-dione substituted by an alpha-hydroxy group at position 17 and a methyl group at position 6. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone.
9548904	-5.645633 3.6794171 -1.1026301 -0.6797533 0.08466421 -9.364218 -6.1637735 -2.700778 -0.4205032 3.0756629 7.910646 -7.807327 -0.48534262 14.732611 7.9775834 1.9320801 4.897453 -0.9373884 -14.878617 8.196728 -3.388513 -5.612869 0.1826528 -5.855064 -2.4060853 1.582392 -2.2621834 11.196919 -0.6313804 -2.2999191 4.355103 -2.290365 4.3830814 5.7217607 3.449554 2.4189367 0.15011805 3.6794965 -1.6091117 -3.5053608 -2.9443686 6.444057 -0.95941377 -7.748979 3.5555513 -10.424593 7.1088896 -6.3623433 2.9938757 8.26016 7.153241 -4.096044 5.9267025 1.5073943 3.3832 2.2374089 -6.8237658 -1.5623667 -5.1104894 -1.5532452 -3.847065 -1.4550112 -4.279232 6.952326 0.59748954 -4.504295 2.5330956 2.298182 1.6049261 0.6930086 0.32753852 1.423391 -2.610661 2.9239693 -0.6149847 -3.7404528 -11.029096 11.644555 7.645718 7.3618584 -1.5535625 -4.0456967 -0.12745893 -1.0510088 1.9279069 -3.1513307 -1.8874254 -6.1934104 12.703986 -3.6101973 -3.5211563 -5.422335 1.4669487 0.7634649 1.453827 3.216449 3.008761 1.861812 -0.69780856 -2.2714992 1.7438009 -9.171253 -7.756359 -2.0954797 6.6704764 4.866037 -0.7071845 -10.206019 3.349056 2.183479 -5.2805853 -1.6522651 -4.78571 -2.212808 10.800765 -5.2523227 2.746237 0.3368413 2.8486125 3.3183541 5.0030365 1.6181054 -3.946344 -0.64560974 10.052877 -13.695616 9.447575 5.5522285 -7.060649 4.487665 2.1539545 2.027859 -10.514175 4.0244904 11.78513 6.411261 -0.7464698 -2.1099374 4.9378424 9.354886 -4.512253 -1.455752 -2.6606967 3.0660048 10.37897 -8.621234 -2.1234848 2.5225477 -8.756727 2.9497864 7.2697396 -2.2264035 -14.861158 4.2524347 -2.6392817 3.9226415 8.222612 0.080698445 3.7189374 -9.923022 -7.421328 0.63806665 -2.3193476 -2.4757829 9.537478 -2.3990314 12.227855 8.534568 -6.4281535 -4.2828846 2.9094553 4.384262 5.8149333 -0.62362313 2.4476511 -3.4334786 4.0987344 4.9362273 -5.59072 1.4961975 2.0554612 0.20735013 -9.330241 -4.9002094 4.522179 -4.2222757 -6.0589266 0.91298044 0.6210129 1.495309 2.794927 -2.6401994 2.4494522 0.110524684 -3.3401067 -0.76787 3.5749261 -4.023204 0.47914958 0.121935785 4.783769 -5.212281 3.9072797 6.554603 3.1498916 0.1827201 -3.308483 -0.84863 4.911077 4.173765 -2.548357 2.844093 -0.64160615 -4.150424 2.1002076 3.2917373 0.691165 5.8060565 0.26989314 -4.120266 5.352519 -10.189297 -5.2648754 0.06514031 -7.0932164 -4.762456 4.194643 -1.1807637 0.46434525 -3.1088028 5.081901 10.643744 1.3594074 -2.8452947 -3.1871269 0.6968717 -2.9177327 1.1762701 -3.3033288 -3.6232364 -0.56431377 -4.352871 -3.4310017 -0.36872762 1.9703171 -0.92252064 2.6651244 -1.4268527 -2.2117164 -1.0717831 0.643575 6.4024835 4.3413877 2.4759014 -2.7032657 0.98772573 1.4960086 -8.093251 -0.77462596 -2.320131 -5.154794 -3.9599574 -5.5463285 3.164707 -7.1144557 0.109715715 -2.9302766 1.3206413 0.67179537 5.1499987 2.1609302 -6.2601323 1.4945849 6.2820497 10.856298 -3.0117793 4.697757 4.848967 4.032405 1.5725241 -11.552698 -7.004752 -7.8504615 8.793646 6.767955 -6.5076833 3.2927647 -2.3590019 8.359704 0.055327237 -0.78770596 -0.372859 10.913351 -3.7946458 2.5830986 -6.9084816 -0.81378067 -4.383235 0.9123975 7.3290462	Futokadsurin A is a lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4 (relatively trans configuration), a 3,4-dimethoxyphenyl moiety at position 5 (relatively trans to the methyl group at position 4) and a 4-hydroxy-3-methoxyphenyl group at position 2 (relatively cis to the methyl group at position 3). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a lignan, a member of methoxybenzenes, a member of oxolanes and a member of phenols.
13875741	3.5415478 7.218695 -4.0315127 -1.5939353 -3.6345131 -6.3415337 -8.028967 0.77583146 1.3725836 10.196359 9.9715805 -9.174477 -3.1081865 14.475189 6.491507 -2.4488978 14.139138 -1.822273 -14.429252 4.0628114 -3.517292 -15.943373 -6.409088 1.7622337 -5.697823 2.3845513 -1.9565015 13.570735 -0.5997411 -9.284744 -0.45890483 0.27132216 -0.2511071 7.553592 8.257333 2.5526125 -0.8569123 5.547991 -5.2378936 -2.0867858 -4.380859 5.482212 13.631886 -8.548017 -2.8478117 -5.151912 2.7106736 -2.0775576 -1.9827842 6.13726 8.455208 -5.3218484 8.859679 1.7766443 1.8955523 8.886664 -3.8194513 1.6859537 -3.6742907 -1.2180593 10.257104 -6.076745 -5.462052 9.70388 -3.7608495 -3.7150192 5.0341206 8.342469 1.0539758 -3.3892958 -6.8136973 1.7035327 -8.869862 0.44388318 4.8474374 -5.2900777 -2.0260046 12.078664 5.340762 7.1477327 0.5839681 -3.7484498 0.4220149 7.0800986 1.1104333 -4.3960395 3.984187 -5.8894925 10.986801 -4.403121 2.9859533 -3.4225726 -1.7063522 0.3014866 -0.95992255 6.5483627 1.7100025 6.157276 -7.3432255 -5.67253 -3.2019486 -12.960173 -8.389489 -0.5933151 10.660372 5.9572973 -3.3190541 -12.521963 -1.8780495 7.1212573 -11.076033 2.7629364 -0.084996164 -3.3016415 9.643982 -5.036512 1.4706545 -4.461446 4.852034 9.306562 5.0063624 0.6370899 -5.581882 -3.1468704 12.5071 -13.675164 9.986217 3.2544732 -3.0673125 9.761496 3.5747073 1.5579132 -6.8499303 2.0918756 11.182551 6.557998 3.303926 1.6012111 5.9039874 11.301316 -5.1567245 -1.5590324 -0.37957346 4.933082 6.418592 -5.477537 -7.1257486 3.1228087 -7.1173067 -2.4176333 0.98252225 -5.4490123 -12.702885 1.8126491 2.1214159 -2.377848 6.470563 3.0826933 5.735759 -8.126541 -2.3610883 4.0132155 -4.6189084 -4.63409 -6.2044883 1.2570109 12.196441 3.5630581 -11.803104 -7.7866735 1.6764458 6.8952427 2.8867772 0.2940491 -0.6620362 -6.060046 -0.8971503 5.5488315 -2.5610628 4.9097147 -1.5208335 4.783653 -11.760019 -3.9635708 3.872922 -0.65397084 -11.436155 4.937463 2.5182166 1.3564802 8.62219 1.4095719 3.0134187 -4.481211 3.0031033 -1.2642647 11.326683 -0.7242537 -0.73469484 2.4485233 0.71391404 -5.5657415 3.4118466 9.978137 2.3033774 5.2107263 5.951012 -2.3765275 6.2354584 5.9857492 -0.7692697 5.6048355 -3.2017682 -9.151762 4.833173 0.72282475 -1.2776896 0.5057369 -0.762283 -0.41383108 5.967743 -12.201877 -5.5509253 -2.1470137 -1.6258699 -9.013292 2.8680797 0.15835589 3.9243538 1.9348085 2.1836672 6.8699327 5.622079 -5.880369 -1.7140529 1.92827 3.5017805 -1.4059967 -1.5299448 -12.779827 -4.925827 0.14916667 -9.094584 3.826387 -7.386972 -4.851231 0.83341753 5.3364487 -5.187826 -5.981249 3.1589828 4.2777987 -5.1180305 -0.8796817 -0.96639013 8.39789 6.5297136 -2.9646173 1.5875063 -2.5355072 -8.432544 -0.4330148 -6.785937 4.8112745 -7.2540026 -5.389822 0.28958368 -1.4028884 1.8845507 -0.5886203 2.8632455 -2.7024193 -3.0974958 11.221508 9.981519 -1.8020883 0.5545466 6.518894 0.2775667 -5.0921683 -13.527326 -6.0514827 -0.542717 5.8027554 2.3780725 -5.847831 -9.201372 1.9088476 12.067058 3.8093863 2.6210656 -0.09950286 16.546984 4.992126 -3.545279 -11.777266 6.8248634 -2.887954 -0.09805977 9.649354	Nimbocinol is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by a oxo groups at positions 3 and 16, a hydroxy group at position 7 and a furan-3-yl group at position 17. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of furans, a tetracyclic triterpenoid and a limonoid.
129900390	8.665676 7.7497373 -0.3759684 -3.6165376 -1.7587733 -3.6420345 -3.4903367 6.291978 1.9533312 9.188565 11.666027 -7.9032264 -0.93608135 10.567774 3.5267723 -4.842073 8.665778 -0.624079 -10.296968 2.1698508 -5.475015 -11.508367 -9.557348 -2.2467303 -9.256282 4.0055223 -0.2634876 14.717406 -4.222856 -8.380236 -1.0708631 0.5619964 -0.86769146 5.4718304 12.156606 1.6304958 0.2916318 5.9555554 -4.752653 -0.7964709 -5.1838684 2.625608 8.80868 -7.542925 -6.439864 1.6502123 3.7921212 -1.8473369 -2.3707545 0.99557555 10.826119 -7.310482 7.4618816 3.868913 6.6764 2.65207 -1.5739791 1.3736022 -5.3073654 -3.2022684 8.804697 -6.906436 -1.1822746 11.73415 -1.9139385 -1.2926292 2.9422884 1.957247 5.96773 -4.022358 -1.220443 3.86582 -11.443882 -0.6912515 2.178016 -1.8660156 -5.3242583 7.1121206 4.070205 1.6446271 -3.501386 -3.9227319 -1.8668033 3.6714358 0.44353804 -1.5716377 6.574767 -2.1115737 11.151231 -3.6717455 0.34307796 1.4130669 1.858287 0.60388166 -3.9159992 5.264525 6.8314977 1.4203298 0.31576437 -1.0418518 4.765379 -5.5707884 -7.3802447 -0.7752834 -1.3513223 2.6110342 -3.213277 -9.07474 3.0744147 10.021595 -9.297074 2.733301 -3.3018613 -0.9261416 7.9628763 -1.8059372 -0.7382791 -4.8550634 6.6492896 8.723948 8.987869 2.0699542 -6.5534697 0.7134545 6.949103 -15.096025 11.982605 5.887698 -0.13087481 11.088258 4.0956173 0.60121465 -11.038486 4.7727933 10.5194 3.3257978 7.1122885 3.3278594 13.394075 9.165365 -3.8999157 -1.0828203 -2.3234823 6.933635 6.379351 -13.517339 -2.7835648 9.8442955 -8.4461155 1.8734045 -2.5704217 0.6090511 -12.984546 0.14456671 4.581382 -0.14589053 6.89303 11.301029 10.482441 -5.7371535 -6.759556 4.5136976 -8.721246 -5.661457 -3.4064543 -2.2797697 6.68173 4.7751746 -9.760577 -1.9657431 4.8167286 9.792998 0.7080529 -0.16166788 -5.2684317 -5.091099 4.684119 8.178566 3.2895546 -1.3185915 -3.3835962 4.2888823 -7.185904 -2.7496414 4.641911 -0.80981934 -3.273336 1.0990291 1.6094232 1.6177064 4.971998 11.095325 4.055872 -4.0737653 -1.3619944 0.3067585 6.30403 -2.881534 -2.4097047 2.9522839 -3.6418118 -1.8710763 7.2516575 11.41164 2.5323203 3.3722835 3.317247 -0.481367 5.648448 7.9157786 -2.0434225 -0.46940964 -4.638745 -6.2761064 0.52009624 -0.79782385 1.4749677 -0.22288369 7.640889 1.7781746 1.9650857 -2.3475711 -6.625386 1.2505829 -4.8345175 -7.8835278 -2.3583508 0.14983672 0.19474898 3.3175175 -2.003436 4.5499167 1.1938149 -6.2541094 2.2963488 1.2473307 7.8458676 -5.341737 -1.5810957 -9.798479 -1.0126216 1.9122254 -3.260008 -2.9941587 -0.94866204 -0.32403547 0.07682812 5.2318325 -0.7795334 -1.6766491 2.001188 2.1884928 0.1039962 -0.10147421 1.1466517 7.0078506 4.719205 -8.131294 0.10080993 -3.2461047 -4.949733 -1.2826921 -4.4404793 -2.1529083 -0.11092623 -2.057351 1.7645329 -0.54874706 4.39659 -3.4276307 -0.9870404 1.5851573 3.846661 3.2387874 6.7906585 1.8720663 -0.006482312 -3.7100878 0.24377537 -1.4673829 -5.3653164 -3.416596 -7.1542635 -1.3341379 3.5011544 -6.875758 -5.4282727 -2.3540015 7.830612 3.5732837 7.4319415 1.6078728 9.051339 2.5634427 -1.4737382 -9.986817 -1.6141716 2.6312218 2.2042878 8.140482	(5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate. It is a conjugate base of a (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate.
52921615	-5.9450264 14.626386 8.67774 -1.1486725 1.7215269 -41.52774 4.8640084 -0.9596149 25.145609 9.189579 -0.934549 -10.5798435 -19.358488 12.530294 10.474479 -5.916263 10.828843 -18.358202 -49.138012 23.368828 -11.7262945 -31.613419 -23.472748 -10.869852 -18.624758 4.730199 5.9680743 12.550979 3.25078 -12.958686 4.8416443 -3.901524 6.754793 18.442972 34.75424 0.72468644 -10.57635 21.260057 5.6761446 0.52220774 -22.848085 8.738616 -3.7516973 2.6667573 -6.7101426 0.3116764 -1.7455313 14.7867 -2.5017908 43.680412 15.174438 -6.3779664 20.96349 3.5052075 32.09336 0.16428165 -7.869264 20.340103 -7.516805 -4.893007 9.582743 -15.297553 2.533103 11.250618 -13.139754 0.13817242 9.507712 8.216068 -1.8118353 -15.8222275 2.083362 9.862716 -21.428928 9.074618 0.15196526 -13.446997 -35.35095 23.157387 -2.116602 4.7619305 -19.617441 -15.56464 -11.486345 6.0456896 11.6063795 -4.854082 19.14398 5.886878 16.807835 -7.1546707 -2.6649892 -0.46581185 -0.4698889 7.9927344 -3.7711294 -10.097166 18.662188 6.073316 -0.1939805 -7.6083765 20.004889 -1.3144203 -28.894735 -1.3540642 18.604376 8.314814 -2.5742502 3.0990417 4.0301485 10.717745 -15.425866 12.705198 7.861837 -4.3691134 30.287907 -19.916878 -9.0531 11.116173 21.451889 16.887634 19.493221 6.7890334 -24.063358 -7.829275 13.866932 -40.455315 33.708176 17.05871 -25.516346 17.412733 0.11181843 9.602158 -25.923573 34.341618 44.1918 9.20473 10.809503 -7.0141153 33.10983 28.401838 -16.79226 -0.2042924 7.8714294 9.516749 46.3539 -16.584116 -16.23632 34.018593 -26.35592 4.5693693 18.572779 8.528119 -20.36128 8.551661 0.229279 12.1508255 38.09749 21.088226 41.43159 -9.15807 -38.633846 1.8771113 -18.613852 -1.7439853 12.624683 -5.781154 58.060673 16.17495 -22.820023 0.16028036 16.644352 23.137049 17.715965 -5.101804 -6.5553703 1.2543738 28.228916 26.868692 -6.7171383 -4.1105695 -21.952734 4.774961 -20.688473 0.7452474 2.7463102 -7.395426 6.3245816 -17.146734 6.9975786 -2.17686 14.490232 11.006981 5.3245473 13.696719 1.7297468 15.724774 3.7678437 2.4758778 4.573855 4.8507633 1.1123593 -3.6773021 11.279709 27.774445 10.777191 -2.4508393 -4.5549917 1.1073899 -1.0674173 16.679049 4.514985 -5.4338193 -15.718575 -8.109993 -10.746981 17.870342 -5.3811812 0.27860662 10.7774315 -12.727472 -4.5685225 -1.27229 -2.149904 20.079306 -8.644173 -19.773735 -20.2639 6.6992264 9.145723 10.373082 0.06672795 5.0601163 5.219146 3.0812216 -4.9043064 3.1443791 22.63914 -1.6897558 -28.888153 -12.944702 -6.580181 -2.9435585 -1.1548169 -5.4059567 17.617573 4.955749 3.2797115 -14.999187 -5.65843 -3.9365876 7.2336016 7.2345076 -13.0692835 11.745159 13.458462 17.706598 0.22498201 -30.63473 -13.74319 7.43431 -14.500493 -13.737658 5.379802 -2.6397972 4.2848268 -8.821416 14.9616375 11.762423 20.838186 -4.7038155 2.0104215 1.7746607 3.0338535 2.2411897 31.682896 29.750668 -3.3753982 -14.267698 15.660238 13.872198 0.9171433 -5.8738317 4.860498 0.38003254 20.734241 -18.85938 -11.895291 -8.203502 25.1928 7.2175455 11.131253 -12.789039 36.537556 -3.1960392 9.603155 -31.344816 -5.3776007 -7.614425 17.647346 8.557326	Beta-D-Galp-(1->3)-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc is an amino pentasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of two galactose residues, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked alpha(1->4), beta(1->4) and beta(1->6). It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
91743	-2.3672557 8.458203 -1.3315705 -4.665789 3.5061274 -5.9655743 -11.365418 0.2562908 -3.5052376 1.7507551 10.5745945 -6.6967483 0.028336652 9.683419 -0.042690873 0.5056193 3.3107724 -1.6047207 -15.581818 7.6960716 -12.138073 -1.0135906 2.173418 -9.944394 -6.5135894 -1.5457988 -0.41061622 11.28189 -1.4641278 -3.273078 -0.8165976 0.40397665 3.9249406 8.163011 0.92933095 4.4845076 7.3102245 5.6021404 -1.3613424 -1.7653973 -5.4329414 1.0701433 -1.857209 -7.425815 -6.062938 -7.5204215 8.180826 -5.828824 1.4462676 4.2882586 9.371089 3.781896 6.433962 0.66337925 1.0670382 0.64426166 -1.1378801 -6.2088337 -6.9877625 -3.311787 -1.0373684 -1.6359261 0.70134705 5.8618994 0.72476304 2.9943721 3.416653 -1.7482047 4.048028 4.863617 -2.435682 5.9510775 -2.4779804 2.9549305 -6.3870463 0.008462936 -5.34415 8.208325 8.85802 5.264972 3.8002257 -2.5823216 0.26382154 -1.5296583 0.79299027 -4.0483875 1.6183457 2.6815758 16.521603 -1.1836925 -7.5275345 -10.218431 1.740917 2.400424 0.8924305 1.994203 5.0666094 -0.5022608 -3.5355184 4.361878 3.2286549 -1.4555898 -2.5634189 -3.1372519 -2.8547306 3.8154938 1.5944533 -2.510841 -0.22289555 8.629077 -6.1294265 -5.4679804 -6.122054 -2.4706633 2.0235639 -3.6217904 -1.6886551 3.5353146 1.2643479 4.06339 7.324221 -5.7011137 -9.421492 -3.8480525 6.144351 -11.564291 13.672969 9.009014 1.3272556 4.6222982 8.795913 -4.6953735 -12.642166 9.770228 9.282548 7.9677515 -2.148388 -4.3829966 5.556382 4.4117393 -3.3697193 2.4888177 1.0540786 5.991784 13.629398 -17.122683 -3.8800945 7.5684 -9.639884 3.557879 6.689272 -4.519043 -9.009727 4.8469825 -1.923803 0.21719272 7.112307 6.225683 4.880332 -6.9367642 -2.4921155 -1.421908 -6.937757 -3.430366 2.7079794 -5.739698 15.621363 4.7561417 -6.9600716 -1.8259877 0.7614444 1.6642389 9.698081 -2.089095 6.2399735 -9.597216 10.770217 0.018697813 -7.2832575 -1.8314154 8.334551 2.4744651 -4.747459 -3.260085 9.271683 1.5932477 -9.185956 4.7531586 1.1099242 2.624472 13.0995245 3.5112765 -0.15479884 -6.527822 -2.4619627 -5.142736 2.3369343 -1.7322749 -2.237086 2.5452633 0.6203399 -5.3005815 3.3060637 4.6817527 -0.048436224 2.6818154 -4.373785 -1.6330669 6.3575473 5.1313777 -6.1566806 3.6064498 2.6405554 3.1771848 5.9268312 6.624452 -5.755605 6.3181973 -1.7863493 -0.55598277 5.941856 -9.869672 -10.66093 -4.5623364 -11.5411215 -0.92865103 4.62764 -2.4565701 2.8519337 -1.8617837 5.149987 15.395281 1.5352323 -6.2455893 -1.1886387 4.210497 1.4462198 3.1806054 -0.52015984 1.4146318 2.180413 -2.051507 0.875139 2.9249628 1.121667 -1.349814 7.3056374 1.342454 -7.9724474 1.7741874 1.0493908 8.306586 10.5638485 -3.6782653 -10.091749 0.27764577 2.8833086 -8.780659 2.198556 -3.7775455 -1.9996754 0.58961195 -4.8459 0.5856452 -2.979355 -3.1871562 -2.361196 0.7475235 1.2569628 2.1083364 4.520714 -4.7170873 5.1996055 6.7681623 19.186235 -4.3110223 2.7830353 1.2575208 1.0379248 -1.1450912 -10.314712 -7.2664676 -11.164373 7.666779 7.455411 -0.14518897 2.5940692 -8.072943 2.5404344 0.63310146 5.440122 5.956303 9.736368 -6.596027 6.436223 -8.60933 -1.2012639 7.3542514 0.65722746 5.7128158	2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate is a carboxylic ester that is the resulting from the formal condensation of the carboxy group of 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of 2-ethoxyethanol. It is an aromatic ether, an organochlorine compound, an organofluorine compound, a member of pyridines and a carboxylic ester. It derives from a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid and a 2-ethoxyethanol.
20485	6.040526 9.295957 -1.2125828 -2.1373127 -3.304064 -5.335749 -10.633605 -1.9768559 -1.9497322 3.7415547 7.460619 -4.8187413 1.9715416 8.978344 2.544458 0.809069 8.869382 3.7210677 -4.3482523 5.402259 -2.1669865 -0.83319145 -3.7594876 -3.6393967 -2.5898051 -2.6463068 -1.6543701 8.503652 -3.6418421 -4.3122673 0.12852176 -3.2202778 -0.6464441 5.3973513 2.6020827 0.34733844 0.7990191 5.753138 -1.1240579 -0.6913181 -3.5233915 2.7617028 7.5528846 -6.2234464 0.7349404 -5.082964 2.3792405 -2.728536 -2.286108 -0.30287868 8.766885 -4.3568187 2.3480995 2.696282 -3.2988582 2.3801882 -1.7753873 -1.169853 -4.778395 -0.2536952 4.418667 -3.1899996 -5.534221 9.866949 -0.011052586 -2.4504883 -1.4757485 3.0039992 0.12637325 1.3818741 -4.1571555 1.2928913 -3.39674 -0.9506979 3.5639975 -2.5863016 -1.895114 10.759645 6.958507 9.6166115 2.222051 -4.1734853 0.006604761 8.1631565 0.47415107 -6.609321 1.6391474 -4.086743 10.552891 -3.8509758 1.7359523 -0.9695432 -2.3066354 1.7105645 -2.404407 6.901548 -2.5567815 1.3229567 -5.8457747 -1.3992512 -2.2293684 -7.20398 -6.5482693 -0.9945494 4.0002375 2.914874 2.299181 -11.498935 -3.0475438 6.7201176 -1.2275622 -2.876554 -2.7776651 -0.17892048 10.415632 -1.8430897 0.9724447 -0.66148555 3.6558125 3.3130324 1.5571768 -0.92735445 -6.7448206 -0.0069700615 11.054731 -10.079712 8.311616 2.7570984 4.269237 6.603452 3.312901 -1.0800936 -10.178004 3.6593173 8.57825 4.584173 0.4813161 0.5777639 3.1187773 7.6822658 -2.8131945 -0.6841426 0.29317173 -0.009236127 5.0224724 -3.5512078 -4.8829365 4.5198455 -1.7994391 3.2108188 2.1153464 -0.5411384 -10.23574 0.80212915 -0.13290247 0.102289066 2.6847277 3.217481 4.291816 -4.2906876 -3.0823786 -0.9168437 -7.1508527 -2.215649 -0.45483264 -2.645857 11.030598 4.489324 -8.321154 -3.117995 -0.62771094 3.4618292 4.158341 -0.61040694 1.9189318 -1.3217728 1.6810391 4.769093 -4.579777 3.4683735 2.311996 1.0387241 -6.415536 -2.5465553 5.688467 -3.9387026 -9.47134 7.000713 -0.9709955 2.738081 8.632856 1.3536787 0.7823688 -4.4685097 -2.938278 -0.8512843 8.290871 -2.1287894 1.0933262 2.4138546 3.307294 -5.018386 2.3705795 4.807234 4.1858845 4.142655 5.4708757 -1.9173236 4.4990172 7.2398367 -0.7623781 3.794612 1.4423308 -2.498023 5.704668 -0.6519799 -2.0546412 -1.7464969 -0.0796749 -0.07896155 7.913715 -9.702385 -2.611931 -4.8176584 -6.6900086 -5.091448 3.2779293 -3.1059744 3.1544616 -1.3022808 4.608142 6.4904065 3.5552077 -4.239293 1.6654522 3.3266468 -0.25936475 1.393881 -1.1768738 -3.8224638 0.9035965 -5.0584087 -5.72636 2.1627991 -6.7095957 -5.8249087 2.1322494 3.7031028 -4.546868 -0.5890305 5.1550164 5.00916 2.865775 -3.6327622 -0.71504605 3.746065 2.593722 -4.669542 1.7044451 -5.8978887 -3.438232 -1.2965565 -7.6434507 0.7419188 -6.4721303 -3.7009926 -2.299251 -1.379144 3.5565348 1.7129391 3.0777154 -2.7953572 -0.9683404 10.646775 7.5363626 -5.9947186 1.0691508 4.5913806 -4.2956924 -4.2290463 -10.650609 -6.042577 -8.531854 5.3583074 3.8262997 -2.8827512 0.40257415 -0.60678357 3.3712347 -2.704567 2.3685164 1.8433782 12.401526 -0.89314735 1.6118678 -6.45418 2.7499473 -4.411466 -0.11672406 7.715641	Tabersonine is a monoterpenoid indole alkaloid with cytotoxic activity. It has a role as an antineoplastic agent and a metabolite. It is an alkaloid ester, a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It is a conjugate base of a tabersoninium(1+).
56673402	-10.026809 10.949443 0.88727474 -6.3454943 -4.095782 -20.779902 -17.242655 -6.1612883 -1.9127052 3.2196488 23.109844 -20.886986 -0.29130805 30.708324 13.522662 5.8815494 6.7389097 -1.5925431 -34.422398 21.034271 -9.517302 -10.445123 -0.9924612 -15.305682 -9.249679 0.9109785 -4.0688972 25.795858 -1.6484215 -4.067977 12.720568 -8.360039 8.837262 13.199308 7.047733 8.593381 -2.087174 8.162162 -3.6187575 -7.187182 -7.6100783 9.67254 -6.0817823 -14.345352 8.177306 -19.114233 16.345446 -12.014418 3.693491 19.244604 15.911296 -7.9714003 9.59866 6.207458 3.8188903 4.0035877 -7.1033087 1.1694435 -11.795698 -6.5075254 -8.520144 -8.899413 -6.7029347 18.37609 2.217522 -12.96786 9.416785 1.7602413 3.6004663 3.9792795 0.9368144 5.341197 -1.4864808 5.834549 -4.0113997 -5.69757 -21.327963 27.67614 16.727757 16.734064 -4.7735176 -11.102483 -1.2994487 -1.6667742 4.5108013 -8.988457 -2.3199906 -7.461163 33.613876 -5.6311803 -6.632352 -15.285709 2.798245 1.2711004 4.4463553 10.953323 5.8257623 1.7822351 -4.7721977 -2.485948 6.3390074 -17.31639 -18.422419 -10.817762 9.802945 7.5950446 -3.030387 -14.599181 5.450554 5.7335577 -9.745846 -9.395749 -10.959062 -2.2846558 22.18977 -9.067999 -2.369028 2.3730166 6.373523 7.133133 12.223787 3.27435 -13.2141 -3.3575513 20.695444 -26.29412 18.887472 17.40553 -16.430515 5.5228496 5.2514005 3.4363916 -22.860771 6.569986 23.61874 10.274668 -1.157595 -5.097581 13.294711 13.987625 -12.122287 -1.5352 -4.3636556 8.261377 24.959171 -23.095602 -2.9571896 5.523676 -13.521351 6.998376 14.229271 -3.4905322 -31.044376 8.098038 -2.267016 11.567501 19.460638 4.073213 9.7831135 -17.784655 -16.861046 -1.8072604 -6.7782617 -8.365714 18.206776 -6.9852285 27.206339 15.605475 -8.924689 -5.458995 5.1389112 7.1187606 13.067794 -7.106906 3.3631215 -4.834816 15.829014 12.314903 -14.960769 -1.2232647 3.5589247 0.11630757 -19.493582 -5.613441 13.199084 -4.3560944 -6.645222 3.7463367 5.2030816 5.2169657 5.655877 -1.0489421 4.6023393 -1.8986738 -7.837518 1.62092 7.297845 -6.6210785 1.2053747 -3.1263757 8.743463 -6.7823997 11.074266 11.316169 9.331881 -0.6393003 -7.1913123 -2.911644 7.5785565 8.133645 -3.402616 5.17832 -3.186736 -3.8060327 4.099224 7.538156 -1.0172908 12.405069 3.304374 -7.264899 12.349441 -20.24819 -11.600974 3.9981446 -17.795341 -7.995065 12.102771 -0.90964955 -0.9399438 -4.836923 9.735411 21.729008 1.7082751 -5.3592715 -0.111245155 -0.44223824 -4.9776387 5.6269774 -7.6312776 -4.3914037 -0.370045 -10.715902 -3.6904018 -3.0747852 10.562799 -0.744259 3.60035 -3.2577493 -6.62563 3.333939 -0.027754515 13.766604 12.298427 2.3426535 -8.480304 -2.6124625 3.6520314 -17.283833 0.28460854 -3.2605104 -7.3449545 -11.392807 -5.899491 8.283784 -11.415597 -1.5438368 -4.8760386 2.098998 3.601883 7.203323 7.2901974 -11.197404 -2.415863 13.88594 30.999048 -0.50576365 12.008967 6.2294283 8.055425 0.9634299 -22.53447 -14.667187 -18.728876 19.244806 20.258549 -12.318076 4.854744 -1.8797021 16.63706 -0.90254873 3.2622328 -0.21505466 25.81793 -13.600148 6.262986 -15.607161 -5.01917 -6.79744 5.687603 15.004204	(+)-(7R,7'R,7''R,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a furofuran, a primary alcohol, a secondary alcohol and a dimethoxybenzene.
135398697	4.9419045 21.023 3.0046048 -5.573301 6.585029 -25.592657 -3.510165 15.143414 6.2959538 12.666367 15.561234 -14.034016 -0.89955366 11.0914755 7.9419 -8.150609 9.011959 -1.9579406 -34.426807 16.261568 -19.835604 -18.23879 -19.42559 -15.5415945 -15.54475 4.989729 3.7678099 17.300177 -6.957138 -14.342484 -0.8291764 0.9299405 5.571702 16.076635 18.168674 8.036401 5.2994046 16.76227 1.6703669 2.0575645 -12.98574 3.4806933 -4.5912094 -8.576086 -16.863148 -0.3994971 10.120425 -1.353083 -2.1745715 10.360549 20.753607 -0.8884066 11.46192 10.964398 17.24458 -3.3790555 0.6682544 -2.3495607 -9.052514 -12.408072 3.756075 -10.814955 10.979766 14.529613 -6.873069 0.07436131 5.8124323 2.7125616 4.2327557 5.5049295 1.0385369 7.9476314 -20.067715 8.899994 -1.1774086 1.647496 -19.446451 10.430964 6.616839 8.132142 -7.4552464 -10.598534 -0.46232525 7.7808514 2.029197 -3.2195084 11.37434 5.758757 16.181152 -10.290129 -5.156251 -4.6202817 6.163566 4.649779 -5.6277366 -0.7690228 14.603226 -3.2465408 3.3219008 1.7708422 8.905643 6.5434146 -12.557181 -2.4295788 2.491547 -2.9339333 1.4490108 -1.227826 6.992528 19.796349 -17.684002 -5.1386228 -10.818232 -2.110882 15.20361 -4.1937265 -2.329491 0.75418925 12.703776 13.744623 15.1384325 -1.5491139 -25.969568 -1.6253039 12.201992 -20.728916 28.154234 14.498928 -4.9253983 19.953703 12.056231 2.8982968 -19.255749 19.99959 28.154064 2.190757 6.260596 -1.6713635 25.504423 18.296387 -0.87007016 -6.2050595 4.5155015 17.544582 28.992867 -21.506208 -6.8035665 25.403591 -24.231152 3.6516829 18.663683 -0.9279395 -24.978003 4.2683825 -8.610426 5.7282667 20.647123 19.437468 21.073732 -14.074823 -12.8251915 0.25706902 -22.207264 -9.181275 9.700749 -12.591713 33.600933 11.817952 -16.243603 -4.600692 5.9250374 10.179338 14.622141 -6.876133 2.4098237 -6.3474646 23.782413 8.510488 -1.520503 -1.1929228 3.080039 -4.0712404 -8.442081 -2.1773913 14.76882 1.4653718 -3.3536837 -3.7555723 1.59408 -3.007921 17.04441 8.604575 4.213812 -4.8097663 -6.5048914 7.0919294 3.8992586 -4.914829 -3.7196758 -2.9942107 -7.388422 -12.941228 11.99502 17.189556 1.9570255 3.8528206 3.0015924 -4.174624 13.166431 14.443041 4.604284 6.3743887 -0.3708021 5.112372 2.48305 13.132588 -5.9901958 10.856516 11.011817 -1.6744714 -2.5643587 -12.296397 -8.831084 6.82451 -15.798894 -10.638239 -2.7469294 1.281732 3.268725 -4.457165 0.91120684 15.142646 -5.710589 -4.452832 -2.6065083 1.7952589 14.892168 -2.7263308 -2.9788435 -5.7234397 6.8519278 -1.5008612 -4.1022644 -4.4874077 11.39161 -3.896848 2.4642546 -8.696957 -4.7925596 -1.7817246 13.874953 9.690966 6.9529796 0.22826713 -4.072495 8.904705 4.0062137 -21.389978 -4.1770053 -4.0257034 -4.2216697 -9.397808 -5.763721 -0.3428497 3.3887293 -4.917246 7.9440427 4.141842 8.297152 -4.376656 1.681041 6.1330876 12.774457 -0.42575124 24.795267 2.8349357 -1.5530668 -11.198381 -0.80433404 2.8518386 0.3327443 -8.44397 -8.420228 3.3288634 12.487731 -12.373836 0.42463216 -5.85581 9.854383 -5.610531 13.616346 -5.153194 16.239254 -6.230516 2.8629255 -17.250904 -2.3123116 7.696198 6.5199494 7.0083165	5-hydroxy-2-furoyl-CoA is the S-(5-hydroxy-2-furoyl) derivative of coenzyme A. It derives from a 2-furoyl-CoA. It is a conjugate acid of a 5-hydroxy-2-furoyl-CoA(5-).
5283560	3.398249 8.953795 0.9199888 -5.5667806 1.4356569 -7.8385663 -3.2877853 5.811892 -5.0040097 4.429717 8.001146 -8.465759 0.9389543 0.60402405 -0.68753326 -3.2006397 -0.33975065 4.5380197 -13.597928 2.8354523 -6.5074816 -5.391941 -2.809848 -10.231887 -5.6372685 6.951893 0.37799233 8.617914 -5.5485015 -5.4431286 1.1979465 -3.2519643 -0.7727957 5.80223 9.715267 5.707024 -3.396558 11.312023 -3.0615976 4.110431 -2.8167887 -6.7024546 -2.2478664 -3.0749764 -10.557112 1.2330995 -0.9276699 2.250715 -1.6009476 4.8190703 8.044935 3.42889 5.329439 4.9932613 5.3473177 -6.2779183 0.90267706 -0.33649045 -1.3749902 -6.226844 -1.2636964 -10.981875 3.9849496 13.721153 3.9360962 1.1871176 0.76005137 -0.94260836 3.2555456 -2.2093039 0.8434072 0.7010684 -6.890178 5.0136585 -1.5565513 2.458016 -3.3515987 6.8038745 1.3404269 2.969349 -5.9064174 -1.4551694 1.0502046 6.5370045 0.55927354 -1.4707607 4.9781914 2.3568003 12.176149 -5.8281536 1.156276 3.084548 5.4546766 -2.5407104 -0.64572644 1.0327634 3.0595934 -0.47699785 4.634828 6.105236 7.6000004 5.2593517 -5.7890344 -1.9367568 -6.4262886 2.3864954 1.4488167 2.8176606 3.9421797 7.829252 -5.7547235 1.6251297 -8.361635 -1.8124548 3.1146948 -0.8428077 -3.697728 3.1320434 6.6871924 8.934346 11.356356 3.4837923 -9.348586 1.4970645 4.6134186 -13.616461 8.705108 11.8719635 -1.128188 6.3215036 10.776019 -4.2866955 -4.693792 4.3827505 9.557466 -3.9890091 5.2991753 1.7991377 13.375998 0.5268131 -4.170727 1.0015801 1.0537492 5.445609 12.024582 -14.780687 -4.620041 12.002067 -9.142067 1.536338 4.6219487 -0.44050545 -9.601242 2.904202 -4.599215 4.6523128 6.266391 11.6841135 13.689176 -2.260091 -8.309312 3.1955073 -6.5223026 -6.544697 7.475455 -0.14444527 8.431332 7.057097 -4.1331377 4.9511523 3.2017424 10.486692 0.3142834 -0.89505905 -3.403807 -0.7576245 15.176482 4.7069874 -8.146183 -10.960179 -0.49173912 1.1021148 -6.146102 -0.031328276 8.477827 4.6507964 -0.024476558 -1.7820061 5.8347983 6.6555686 3.1169717 12.502576 -0.72155905 -2.8899581 0.12041218 3.9427862 2.6426291 4.442662 2.4784083 0.07907958 -5.760622 -1.1893742 5.1536727 2.643527 4.5375896 -4.424484 -0.10053766 -1.0388101 2.7619777 1.3493378 -1.5462317 -0.37166536 3.655075 -6.896388 -0.49314922 0.23707463 -4.321077 0.51953703 9.952778 -3.4999728 -4.902009 3.5708902 -3.4878433 5.1358256 -15.9949665 0.5458231 -7.0911446 -0.12890455 -5.86954 6.7869353 0.43736774 3.655341 -4.3418245 -2.997897 0.95402044 -1.9458654 10.243976 -1.4629326 -5.1827106 -2.1489935 -1.3293867 -2.5771568 3.4602609 -3.495386 5.690809 3.6076562 -1.5837651 -3.5265095 -2.4606626 6.927308 5.708533 0.09268304 -0.3944493 3.4420965 1.9834167 -2.2349615 5.051567 -7.901756 -6.3995137 -1.9235661 1.6160371 -4.855566 -1.1570225 -3.863697 6.7715693 -0.3195141 4.470982 -5.143317 6.7032046 -4.2154098 -4.0263696 -2.2043128 0.55686766 -1.968785 3.528214 12.376028 -2.893096 -5.409029 6.7517414 -3.0412946 -2.3847964 -1.7966136 -4.2070737 -0.23075333 9.127553 1.4035708 1.147768 -0.9869718 6.287129 4.5631557 6.8516536 -0.027510643 5.921745 -2.9930925 2.5791094 -5.9606676 1.5711926 1.8920288 3.9338417 4.575162	Sphingosine 1-phosphate is a phosphosphingolipid that consists of sphingosine having a phospho group attached at position 1 It has a role as a vasodilator agent, a sphingosine-1-phosphate receptor agonist, a signalling molecule, a T-cell proliferation inhibitor and a mouse metabolite. It derives from a sphingosine. It is a conjugate acid of a sphingosine 1-phosphate(1-).
102481644	-2.846385 2.457067 1.0398718 0.74809194 0.5742611 -12.305847 0.37685043 -0.97183764 4.129046 4.9009724 1.397405 -6.298784 -3.9675524 5.294433 5.1340675 -2.6768723 2.0920136 -5.1657324 -15.928916 8.021192 -5.058599 -7.3691187 -5.3073564 -4.9164762 -4.028719 0.56858426 0.37907252 4.6073337 -3.8321915 -5.121318 -2.0518374 -1.0248095 0.3222144 7.6458287 8.323741 2.5497937 -5.2200074 7.457313 1.1057832 0.60738856 -5.3188887 1.4200315 0.53882015 5.1449184 -4.2298903 -0.60568744 2.5233986 1.39555 -1.8466278 12.558499 4.4758053 0.6781107 7.487718 2.5092645 7.4295244 1.562943 -4.971919 4.6549077 -1.541811 -2.6653283 3.1742666 -6.9432364 0.68957806 4.8091664 -5.26363 0.7191638 1.1303368 1.4571326 -1.1776114 -2.1297638 2.1722589 1.2787836 -4.428821 1.3060472 -0.93616235 -4.7463965 -10.505843 7.3254046 0.5874085 3.6385155 -2.6267781 -4.273447 -2.3683093 4.3593082 1.3264515 -1.1586299 2.4639034 2.4693146 5.247617 -1.1663527 -0.32496887 0.14129569 -1.8253057 3.460894 1.1292433 -2.1566243 6.7511463 -0.32290643 0.08934294 -0.5728196 0.8011148 1.9712375 -8.259975 1.2724172 4.7173624 1.5959098 -0.9705941 0.8663403 1.5901321 3.8008046 -7.9589596 2.9503682 0.5220698 -2.918439 5.2867136 -3.5571644 -0.60922915 3.8377767 3.933514 7.297224 6.417308 1.4036424 -6.501601 -4.791869 5.143458 -8.921462 10.171175 3.8057134 -4.901898 6.1669974 2.325102 1.0401078 -4.9561286 9.9452505 8.447864 0.23161519 3.651052 -2.4880123 7.9041805 6.37277 -7.127415 0.92254627 1.8152528 1.4691634 15.834289 -2.6959822 -5.90335 8.184901 -6.491513 1.8356861 5.3504977 -1.2741714 -3.1503768 0.96599436 0.63304174 3.7260876 8.013824 4.375123 11.039146 -2.1194246 -10.208504 0.83540845 -6.248632 0.83567566 2.9809546 -1.8602782 15.625649 4.416779 -6.038363 -0.6553307 5.7047153 7.5544386 5.1012945 -0.17706926 -2.2451031 2.4848678 10.203287 9.214014 -2.0245812 -3.006096 -4.270047 4.191521 -4.408769 0.05991771 1.8449234 0.32662123 0.5191555 -4.3065276 3.2035701 0.0038011055 5.672224 4.843695 2.701673 3.7641861 -0.7660792 2.7915597 2.6519096 1.8566962 1.3278534 -0.5106151 -1.7635068 -5.196291 5.2753086 7.6292744 2.9498987 0.26838255 -1.2763984 -0.5242718 2.13395 5.167045 -1.3645834 -0.2655344 -3.018349 -1.4298376 -0.6428706 6.1835446 -2.3407428 0.0066770315 1.6847591 -5.0219507 -3.7327209 -1.0700812 -1.4228166 5.358583 -5.3684793 -5.346625 -4.2351127 2.9907224 2.8813798 2.8276374 2.771997 3.752207 1.5405577 1.7030194 -2.2908309 0.36807278 6.87961 -0.41807243 -9.529236 -3.9425044 -0.42913097 -3.397474 0.8073286 -0.84837174 2.482253 1.4862379 4.279138 -6.8298564 -2.8594236 -0.2791904 1.7517174 4.12437 -2.01884 2.23416 2.098709 3.4895976 1.305397 -8.6649685 -3.8953588 0.79142237 -1.8377662 -4.280791 -0.3144299 -1.7268891 -0.4447187 -3.9511082 4.487796 4.020528 5.757253 2.3080032 -0.52567345 -2.654038 0.41405824 6.5829415 9.911763 4.734448 0.51758826 -3.5197861 5.1856194 -0.74519944 -3.4683723 -2.6916196 -1.3160015 2.1427927 9.460629 -6.038609 0.946006 -2.053409 9.195619 4.561652 6.8831534 -4.280292 10.7222 -1.7676686 1.6846197 -7.4101567 -0.81798565 -0.37291408 7.4634027 2.5404625	Glucolepidiin is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to an -N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It occurs in Lepidium sativum (garden cress) and Armoracia lapathifolia (horseraddish). A flavour component; the hydrolysis product, ethyl isothiocyanate, is very pungent and garlic-like.
135926579	2.5998855 15.16333 -0.8567375 1.238333 3.0626202 -19.825443 -1.4508641 8.417861 13.113144 4.9449635 5.1973925 -10.114207 -6.2847733 16.674051 3.4480405 -2.6443827 6.805246 -2.3426425 -27.834417 12.193801 -11.158976 -14.282202 -15.009335 -4.5021973 -11.86135 0.64968735 -2.5084343 10.679116 0.06953567 -7.9988637 1.9476798 1.3828272 4.978135 9.192983 18.74027 1.9005536 0.66326094 8.764135 -0.12665136 -5.9823575 -8.153792 5.2271686 -2.976037 -5.158255 -8.905247 -0.26827794 4.247559 1.6489089 1.6827188 8.6358185 12.924784 -5.288842 7.688312 6.0482273 11.236234 -2.71962 -2.0872438 -1.2173327 -8.968242 -5.5541143 2.1117632 -4.276134 4.822603 8.689955 -6.6839924 -0.48543325 2.9831882 6.6632776 2.7818694 -1.9760284 1.7465614 4.3089547 -14.111555 3.4521847 1.0455761 -1.1369275 -14.908181 13.748319 4.387786 6.249073 -6.2530084 -9.295202 0.8147479 5.3570204 -0.6390016 -1.6463895 11.03203 2.9078178 9.457951 -10.153349 -3.47218 -2.7049909 3.1912987 0.09757288 -6.573189 -0.07177015 8.734215 -1.2006786 3.2670019 -2.4984727 5.700947 0.71864957 -14.02173 -0.89786667 8.404349 0.09052836 3.592445 -1.1409271 1.9914849 10.8293085 -11.342265 -1.8959713 -1.542729 -2.7559888 16.89956 -5.2084703 -1.3808024 0.45869762 13.575344 8.04713 12.142832 -0.028069645 -21.390354 -2.62133 9.877184 -16.16948 22.067398 8.267129 -6.469641 13.095108 4.979354 3.7137213 -16.102058 13.991875 26.273634 3.1156116 10.931883 0.8116601 15.419426 17.653221 -0.052194454 -4.9112697 1.5645138 9.604652 19.81194 -5.5946016 -6.030691 20.372026 -16.279484 1.4914008 12.949076 2.9515452 -22.273329 0.16293557 -3.834608 4.308204 19.05016 11.506595 13.708958 -9.911524 -9.861856 0.69580466 -18.928953 -3.4885097 4.2786884 -10.322911 27.729994 7.744093 -8.988126 -3.8555956 6.0477653 6.3723946 11.275487 -6.8945107 0.05762109 -2.9387245 12.970486 5.1935034 5.477188 5.742611 -5.7248526 0.08592293 -5.791546 -3.5928497 9.480062 -5.09117 1.0690652 -4.6084223 2.0567648 -6.048984 11.851612 5.8975215 3.2847939 -0.6612336 -4.436068 6.95206 1.4338614 -5.0860276 -4.007578 0.08301084 -1.4695449 -7.494565 8.867692 13.009383 7.628317 6.0140123 0.2847491 -5.656387 6.509592 9.260018 5.201692 3.253579 -3.4886436 5.7484145 -1.3780286 9.339444 2.682179 5.3370667 2.8463728 -4.44862 -3.9788632 -14.853684 -4.09864 4.739679 -7.109095 -11.547592 -6.0228868 -4.780325 4.4089093 -5.0777516 -0.5188091 6.434407 1.4218752 0.9560812 -4.216051 0.03384085 12.779446 -2.0772088 -4.3451257 -6.1415877 0.3546053 -7.156951 -5.749211 -1.5425751 8.198644 -1.4047736 2.1916556 -5.071265 0.18733391 -4.1974072 7.9747133 5.0840235 1.2850807 3.7068198 2.6380343 9.989346 0.2845043 -16.922047 -4.8085303 0.08076195 -6.5846477 -4.4941044 -3.3610163 2.3697648 0.36676848 -4.007065 4.7150846 1.5673585 3.9764533 0.03868481 2.0129414 4.9922895 4.9130015 -4.675253 16.154423 6.9401875 2.5561314 -9.81391 0.8352437 2.5781534 1.5636934 -8.291822 -3.4153328 1.6894875 6.142126 -12.260793 -3.7243638 -6.791558 7.9919043 -2.877895 1.4502556 -6.456083 15.167463 -5.210756 1.5803449 -11.141243 -3.877594 0.10139644 1.3751897 5.73236	GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose is a GDP-sugar having 4-dehydro-3,6-dideoxy-alpha-D-mannose as the sugar fragment. It derives from a GDP-alpha-D-mannose. It is a conjugate acid of a GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose(2-).
21158560	12.167332 20.530304 -2.311364 -6.187576 -5.7508855 -7.7158484 -24.10965 2.0466444 -6.8200836 16.323236 13.597898 -9.347536 3.6388588 22.88297 5.272015 4.568095 18.897608 4.3366523 -7.911604 10.859248 -4.278926 1.5207852 -14.860967 -13.151535 -9.404238 -0.7103075 0.49820375 25.403969 -6.7856884 -6.8056164 -0.9730159 -4.03827 -2.0010514 7.8662553 12.024567 -2.1662314 2.065525 11.093657 -6.6251984 -6.3833117 -8.402342 -0.16178036 20.549309 0.7262356 -1.769885 -10.706731 7.556587 -7.7606397 -4.4010305 -1.7411946 12.476586 -12.24085 9.911716 0.77595866 -3.904379 2.148289 -8.38406 5.030966 -5.909899 -2.2402613 4.9311495 -4.4527645 -12.839847 23.787848 3.0662792 -2.015515 -6.565061 -3.1185708 2.8203945 -3.009057 -1.779624 4.5666065 -0.9080928 0.9457993 4.09382 -6.550037 -10.458233 22.762396 14.999413 11.137266 3.8901794 -3.7688227 5.0378575 11.57736 -3.7382946 -6.580888 5.053467 -7.442541 24.56411 -10.331586 1.8340358 -1.801507 -0.09023235 2.093752 -6.622389 4.852618 -4.056481 -2.9706059 -10.908632 -0.87558055 2.2302992 -10.97552 -16.029839 1.3755579 4.2090816 10.797904 -1.7663794 -14.266258 -1.9375777 12.138599 -2.7299092 0.10227679 -2.0145907 -7.557423 11.996202 -9.096339 -5.8573127 0.69392467 8.272487 12.115099 4.4853454 1.2140962 -8.532911 -0.90758514 18.017626 -21.545895 13.247056 5.3836904 -0.20878291 9.657345 2.2284584 -7.3096933 -19.225693 5.483309 16.17602 6.3748183 5.9400206 -1.098442 7.462655 10.8297205 -9.305659 4.637616 9.3712015 3.7751207 13.13318 -8.692618 -9.539948 15.580288 -12.747328 8.045568 5.5484643 -6.166352 -18.731558 0.9153582 5.425135 -2.770201 1.8409623 12.100542 12.399004 -7.917721 -9.606935 2.463526 -14.219656 -6.258705 -8.176471 -0.84292203 20.603302 7.9635997 -8.014856 -3.1837003 -1.8896599 -1.4333246 8.733368 -3.0609574 1.8011341 -1.3252622 4.9959207 6.368026 -6.1720448 14.119644 2.1808243 6.3694525 -11.171518 -8.459922 11.3945265 -5.3797183 -12.274588 2.4797065 -3.5745883 1.7363887 20.167473 4.6708364 1.6885266 -5.671393 -5.2164555 5.5899677 11.979906 -3.8300323 6.8853016 9.499115 10.948232 -10.207078 8.254829 8.611257 10.921727 1.7778854 4.0257893 -13.108401 7.0740547 10.125283 -0.41397738 8.747228 -0.9384706 -5.509942 4.925402 0.49357024 2.2721133 -6.3940105 1.7123364 -4.088973 12.4558525 -14.028232 -6.3231773 -3.4674695 -15.16286 -8.796901 2.9620092 -8.730699 4.4580865 -0.01754281 9.406327 7.050128 17.038443 -5.3535457 2.3582761 3.9266553 0.9615529 3.1520858 -7.12325 -9.001117 -3.6288626 -17.385155 -9.469467 -0.9905111 -9.47991 -1.2186508 3.996898 5.3133273 -5.688329 0.9609914 7.010005 16.660034 6.3523555 -6.175978 3.0706916 3.4842308 10.6785145 -14.48344 -6.390583 -11.243284 -5.358118 -2.96433 -11.946904 -4.485011 -16.272844 -5.347994 0.12667263 -1.6808358 5.337706 5.961297 -3.7735293 -4.6756253 -0.24918967 18.518658 16.031572 -4.729288 2.686582 8.434141 -5.994249 -11.752605 -23.687988 -9.702116 -15.7549715 4.176139 2.2436626 -10.415592 -6.167654 -5.732409 10.826339 2.9892888 0.33877596 3.3614311 24.0696 4.2253475 9.36159 -12.545668 6.8933697 -2.2486782 2.4470634 12.567293	Alcuronium is an indole alkaloid of the curare family. A neuroblocker, it is often used in chloride form as an anesthesia adjuvant. It has a role as a muscle relaxant.
193417	-2.62015 7.435617 3.1078544 -2.244565 -2.3891892 -13.935551 -1.2272513 0.24109519 3.3480403 2.1859624 2.9252682 -5.7412815 -5.558348 5.7648954 1.7345426 -1.0289773 2.5248003 -4.041787 -17.81486 7.2600822 -5.854339 -8.874193 -5.820655 -4.0713296 -6.773581 1.9070015 2.2037377 5.099129 0.0611486 -4.6721463 2.0953698 -3.374955 0.028459407 5.9412494 12.018247 3.0877867 -2.963725 6.1505914 -0.61293346 1.2321649 -6.1344056 -0.72559226 -2.4432273 -0.3882625 -3.5121148 0.79666793 0.21338823 4.652975 -1.6287639 12.902312 6.174783 -0.044191286 5.765721 0.20443676 8.008406 0.41687036 -0.5929287 5.7397194 -2.5389915 -2.7640119 0.8317866 -6.5351815 3.2224684 5.380573 -4.0482364 0.6902397 4.4507904 2.4522364 -0.78647417 -5.00235 1.3281541 5.3651404 -4.769662 2.4808722 -1.7220155 -2.0823934 -8.835103 7.317093 -0.8033818 3.6604273 -6.563039 -4.5924325 -1.704145 2.8412683 3.3117466 -3.3598642 5.5335083 2.796836 7.708267 -1.7421844 -0.51379764 -2.6962893 -0.4532599 1.3944026 0.2091252 0.2078859 2.7031908 2.840957 -1.7875851 -1.0356061 6.4604955 0.10764798 -7.938047 -3.1254556 3.9062388 0.39354122 -2.408311 4.7832704 1.322256 1.0102689 -5.2626004 -0.17960966 0.12542538 -2.0094967 7.9758554 -5.2731433 -4.761868 4.3776326 6.023922 5.7593555 6.260574 3.3589842 -8.286352 -1.292285 2.832747 -11.09913 9.938535 7.829893 -8.132328 3.4723825 2.0302842 3.2996202 -6.5534873 7.520525 12.722251 0.22298223 1.8707131 -2.1731527 11.670987 5.8517656 -5.470784 -0.042891353 3.004031 4.575838 14.335324 -6.846518 -4.313679 9.335517 -7.1574426 0.66287684 5.545064 1.6631818 -8.800027 2.9342375 1.0861776 3.875393 9.846599 6.387682 11.9055805 -3.273379 -10.201928 1.995001 -3.324425 -3.1049583 4.1934066 -0.70457226 16.587837 3.278452 -3.871722 1.7547221 2.8865232 9.120991 4.1032863 -3.0776355 -3.3085215 1.1359798 10.36233 8.234367 -3.4258814 -5.102868 -5.865753 0.035800055 -7.8472505 1.6925288 2.3915703 -1.3471037 2.2807922 -4.2514806 4.054049 0.95674443 5.4205937 5.5727882 1.566089 1.3308977 0.8313689 4.8914003 2.4358466 1.7923238 1.3638041 0.18380071 0.9046695 1.0279199 4.520099 6.759539 5.547426 -0.42378506 -2.5737207 0.18423302 2.0025058 3.7696896 3.4322004 -1.6455734 -3.8707898 -1.8976322 -3.808756 4.366458 -1.3762335 0.8606621 4.9452944 -4.876176 -2.3172505 -0.16934046 0.18727149 6.123168 -4.1765156 -3.9676168 -6.4236546 2.151419 -0.20553418 4.9983363 0.8692161 1.6680398 0.6229445 1.7903367 0.87240887 -2.7590075 6.182814 0.045270026 -9.326182 -4.2063437 -2.8512566 -2.5228093 0.23833698 -2.8088958 8.100485 3.0013897 -2.8402987 -3.881378 -2.7508383 1.2897518 3.686869 2.6940954 -2.0291896 5.0195017 4.5290895 1.5499035 1.4852276 -7.5269217 -3.7710285 3.8612106 -2.5361855 -4.2939906 1.9903075 -0.84581923 1.2529385 -1.0112443 6.1680655 1.8246793 6.6107206 -2.5636337 0.8118415 -0.46697444 -3.1689558 -0.57095885 10.540205 11.681766 -0.32208127 -4.335057 4.224405 2.7872088 -1.0962347 -0.45550594 0.31273967 1.6229494 8.95395 -3.6803334 -4.542322 -1.3344297 8.384192 3.7271657 3.1311169 -3.1231523 11.408912 -4.884987 0.98021704 -8.829862 -3.3799334 -1.7622434 5.5416145 2.3225043	3-O-beta-D-galactopyranosyl-D-arabinose is a glycosylarabinose consisting of aldehydo-D-arabinose having a beta-D-galactopyranosyl residue at the 3-position. It is a tautomer of a beta-D-Gal-(1->3)-D-Ara.
124202357	0.9589916 2.5857782 0.21025532 -3.4764404 0.6819893 -4.368764 -0.63060755 2.8393652 -4.190726 2.371366 3.481279 -5.9440913 1.2019333 -2.0356066 -1.5155635 -3.121121 -1.3333886 1.1407042 -6.797899 1.8733327 -4.0924706 -4.5949354 -1.69864 -7.1958213 -0.87825847 4.502208 1.1006289 4.2893476 -3.7612472 -4.854118 -0.94315124 -3.365542 0.57893085 5.394468 3.0976732 3.6829095 -3.0716715 7.098464 0.54130274 5.9265676 -1.803684 -3.0313396 0.7346506 -0.12953359 -7.1597595 0.18749166 -0.34060708 1.2834454 -1.7389749 4.1742663 4.48896 1.9173551 2.1416683 4.068791 3.017363 -2.1502385 1.7481965 -0.5903322 0.39575455 -2.2849848 -1.163141 -6.9820323 2.4214883 8.144139 -0.886781 1.7507125 0.803061 0.6786343 -0.09328873 0.77611446 1.4043088 1.512823 -3.770702 0.8901017 -1.8280672 -0.3139091 -1.6068475 1.7943134 -0.21922457 2.1220174 -4.530066 -1.6812946 0.034878194 4.6024504 2.4010985 -1.8670173 -0.15029255 1.9463292 4.657845 -1.603435 -0.012833647 3.2481809 1.5717732 2.1436293 -0.57941616 0.03282568 1.1618433 -0.9184624 0.46247292 2.662186 2.536843 2.7646592 -2.3363526 -1.2686822 -4.292973 1.1619842 0.22358128 0.8946052 0.46940663 3.9919066 -2.1958888 -0.012534589 -5.5309873 -0.36673096 -0.920794 -0.45046297 0.9270117 2.6995249 3.2201777 5.289699 3.3753145 1.3441552 -3.7028077 -1.2243693 1.7846749 -5.6281347 6.0187654 5.3851767 -0.34902185 2.1297467 7.3094516 -1.9803207 -3.2416654 3.8450143 4.382308 -0.739608 0.29386014 1.6683203 8.439325 1.0938991 -1.8659431 1.067107 0.29008657 4.3127704 7.8535924 -8.1103945 -3.6540542 5.633879 -3.9068122 1.9761474 1.7329345 -0.40631926 -4.5908437 1.8103594 -1.9637607 1.575406 3.5982733 5.325453 6.4841 -2.128463 -6.901381 1.4182053 -2.1373522 -4.845456 2.832964 -2.198808 5.5134354 5.471976 -3.3219435 2.2010925 0.4526881 4.9189577 0.6002459 0.7853914 -0.8105047 -0.5398275 9.9815445 3.741827 -6.6209755 -7.619122 2.8487554 -0.9662592 -4.5839148 0.6677374 4.9011703 3.8812478 -3.5220182 -0.70512307 3.2116964 4.3337274 3.3481004 6.682087 0.4304929 -2.5492556 -2.1352994 1.0528919 0.90788376 3.7340484 3.0185091 -0.7963136 -5.185468 -2.5178394 1.570953 2.4978507 -0.06049842 -2.663075 1.8783458 -0.1684952 2.1806736 0.8350052 -1.2810609 0.47568873 2.5316198 -3.6097212 2.7187612 0.9552734 -5.2683063 -1.5141903 4.8455634 -0.77756417 -2.1060827 4.444121 -3.7997317 3.7062063 -10.372201 1.6553512 -3.5236177 0.7923776 -4.356527 4.115119 1.2493808 3.0731378 -3.7826076 -3.6590698 0.995457 1.3522475 5.8346295 -0.43204233 -1.7873433 -0.79986423 0.7611166 -0.13703884 0.9724976 -0.7275877 0.8699475 -1.528174 1.4953316 -2.171335 -3.7329662 2.1564434 5.073819 1.0529362 -1.8904387 1.1794182 -0.23255497 -0.32438004 5.4898643 -4.178823 -2.2688432 -2.2562678 1.3519006 -4.616586 -1.7003515 -2.7091467 3.139191 0.83394855 4.0872407 -2.2839568 5.5701256 -2.355017 -2.9361484 -1.6515459 3.4828522 4.4244804 2.1950834 3.1412134 -2.0926793 -1.5321921 1.454082 -3.2407062 -4.354743 -0.43578428 -0.3674546 0.17473146 5.200286 1.5144862 1.4157112 -0.03498541 4.0859437 1.8440543 7.396207 0.55728054 3.7682202 -1.6004926 1.0910227 -5.6638904 3.0427225 0.32989493 3.508922 2.865581	S-octanoyl-L-cysteine is an L-cysteine derivative obtained by formal condensation of the carboxy group of octanoic acid with the side-chain thiol group of L-cysteine. It is a L-cysteine derivative, a non-proteinogenic L-alpha-amino acid and a thioester. It derives from an octanoic acid.
5360835	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Gallium atom is a metallic element predicted as eka-aluminium by Mendeleev in 1870 and discovered by Paul-Emile Lecoq de Boisbaudran in 1875. Named in honour of France (Latin Gallia) and perhaps also from the Latin gallus cock, a translation of Lecoq.
135508568	2.9612856 9.765481 0.05869536 -15.723898 0.9903428 -10.411572 -8.522599 10.441808 -12.016893 6.968716 15.027835 -16.334618 4.0475407 -2.2271445 -1.6380519 -6.370475 3.5748777 7.576534 -20.044521 4.9499283 -12.722517 -11.960857 -4.124433 -21.969252 -6.765605 9.110866 4.215501 20.106363 -9.473082 -13.485789 3.3243408 -8.322573 -0.17889409 14.011178 14.373955 10.859858 -5.5378823 18.824131 -2.129226 10.82446 -7.568763 -8.699168 1.9202844 -5.9999037 -16.627975 -3.3654754 2.1225512 1.6477177 -4.594251 13.592556 16.87318 4.709755 9.356601 9.608028 5.8702345 -5.713044 2.4661489 1.3772869 -2.970546 -4.4119143 0.32187906 -14.243064 3.6412537 20.449183 1.5622936 4.5534368 4.520906 4.5526547 4.2575884 -2.1959956 -1.8987023 2.5491726 -13.416653 5.427851 -3.758891 -2.5797346 -8.457039 16.044182 9.196232 12.037896 -15.330098 -7.815627 -1.1862781 16.450418 7.20245 -7.2963414 4.1964984 0.18028197 28.042377 -10.832311 1.8049732 3.278563 2.7732558 5.1971803 -3.4190984 4.2468295 0.9025936 -2.0281355 -1.5738429 8.781489 7.622267 -1.9495356 -14.557921 -5.923401 -1.8331938 5.610767 -3.0619771 -4.837727 1.0721436 18.863083 -12.596308 1.6450081 -14.950225 -1.3527116 10.237527 -6.677231 -1.2214093 7.1347647 10.171017 19.569544 14.990712 2.880099 -13.133446 -3.9533622 14.752796 -27.874378 22.049555 20.839933 0.029721297 13.575132 20.210598 -7.2558703 -18.080776 13.343801 18.925137 -1.2534356 4.4270754 -0.5358178 24.793156 7.038987 -7.672911 -1.6542904 0.21352701 13.893713 19.573566 -26.871544 -9.9889555 19.073238 -15.925648 0.2504597 5.960031 -2.3048239 -17.927557 7.3989344 -5.83171 -0.25558734 14.84004 12.886855 21.109095 -10.917543 -18.54086 2.2977927 -14.981 -13.201841 10.027143 -5.9577613 21.73844 18.135017 -11.110135 2.4390225 -0.25542653 12.966809 3.9985309 1.3550673 -2.5811625 -6.290119 19.144983 12.620809 -22.987831 -17.572943 7.920968 -0.49000216 -13.9676 3.7233057 14.8773775 6.2490673 -8.487356 5.047059 5.976373 13.367418 13.984092 19.39975 0.3301115 -6.072976 -5.7468443 0.52386785 8.576784 7.0373864 7.1826367 2.4251595 -7.851288 -8.275975 7.9197493 13.655736 0.74770594 -7.2263 6.412657 0.24012184 5.3501725 6.9147305 -3.0590444 2.0508046 8.327787 -11.420833 8.133118 1.7266368 -11.992621 -5.418775 7.7789536 -1.737474 3.0395927 2.9484913 -14.356985 3.0507298 -28.378172 2.0798233 -3.1644585 0.11397768 -10.046588 9.965385 -1.8544183 6.811818 -7.1682234 -9.163409 2.7165635 3.8624043 12.840548 1.1969864 -4.743887 -2.8090255 0.16507813 -7.724004 -3.070855 -2.882591 2.7775145 -0.7179512 5.5820217 -1.9423528 -12.313083 9.478209 15.843042 4.819492 1.7133331 4.3682137 -5.6121874 -0.3933762 15.3781185 -15.325998 -4.4941497 -10.446476 -1.7237593 -11.479131 -8.089068 -2.134521 0.62070066 -1.1768005 1.4343748 -2.960268 16.41391 -1.1552389 -4.6397467 -7.125989 3.5941217 12.753091 11.634635 4.713929 -5.1994405 -1.8865728 4.572008 -8.391027 -19.076502 -6.0759544 -6.994248 5.2640204 14.940512 1.1874899 0.918316 -3.0571837 13.950436 5.157043 16.643532 0.067066446 15.118797 -2.5613759 3.2057962 -20.401041 9.1226845 -2.1738048 5.6461763 12.009599	DDM-838 is a carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as an antigen. It has a role as an antigen. It is a member of 1,3-oxazoles, a carboxylic ester, a lactam and a monocarboxylic acid amide.
56927765	1.7148422 8.025862 -2.3392184 -1.326281 -4.040691 -9.064731 -8.224323 -0.26648325 0.3905668 6.0687027 4.7079597 -3.1973429 -0.3786155 8.721735 2.6821458 1.8743486 8.067487 0.7789297 -9.9206505 5.817364 -2.0707314 -4.8579254 -5.713444 -3.4878757 -5.146339 -0.056989387 0.8507302 9.600002 -0.9503222 -5.14816 0.43831447 -1.8524305 -0.26094458 5.828038 7.6226783 -0.111884475 0.3231879 5.114547 -2.1846 -2.273334 -4.518726 5.5492363 5.988881 -2.1017768 -2.059556 -5.2523966 3.0444038 -0.8495687 -0.9298969 4.3727636 6.926648 -5.755593 5.6967216 -0.37899676 1.8491995 0.80592716 -4.0796385 0.85845834 -5.1110196 -0.19020973 2.938121 -1.5209606 -3.5426095 10.178314 -3.9826128 -1.2433413 0.83612794 2.5150492 1.3519783 -3.0219078 -2.6347268 4.88734 -5.655696 0.7828457 2.0024905 -2.991343 -8.445087 8.086614 4.924209 7.8804107 -1.2171252 -2.818637 1.1437281 6.4509296 -0.79017633 -5.4983387 3.7061768 -4.0154705 8.860406 -4.1678305 -0.59050816 -1.3331063 -0.7941524 2.003693 -3.3050377 3.9411585 0.4796267 -0.114047505 -3.2711213 -4.8693104 1.3950461 -6.894326 -7.635203 -0.5819846 5.4815307 3.2848969 -1.6294167 -8.214467 -3.032179 6.048283 -3.447126 -1.613106 -0.2469439 -3.4165795 10.015749 -6.338866 1.7578665 4.377598 4.4688087 4.628715 1.014345 0.70314586 -4.083992 -1.1828315 8.766837 -11.405963 10.823691 4.828167 -2.171238 5.827992 4.2401605 0.7147002 -10.409142 5.5158715 10.474181 2.521697 2.2633536 -1.0249379 5.509482 8.955909 -2.5366623 -0.0071346685 0.34210044 2.530227 7.384499 -4.5866103 -4.668439 6.95915 -6.4995623 2.2713752 3.9584222 -0.12392311 -10.890068 0.107421204 1.8290567 -1.4296755 6.072807 3.2729588 6.3123956 -6.3799496 -8.361638 1.2510847 -4.9695206 -1.9440308 -2.9011726 -3.3578498 12.724093 6.2999296 -8.535001 -2.7249663 -0.19000177 3.114698 5.533538 1.6772957 -0.12824301 -2.3787076 3.0818841 6.977946 -2.6486876 3.118952 0.7829479 1.1311766 -7.902665 -2.1704395 3.365571 -3.851241 -4.9988284 0.8904005 0.20965312 0.78856206 9.429665 2.4372065 2.1983633 -2.0625453 0.36898685 1.2690363 6.147489 -0.8135247 1.8318404 3.4704854 4.127016 -4.3095756 2.9381735 5.199804 4.6991744 4.293521 2.879831 -1.4909813 4.6987104 5.297082 1.6268568 2.723827 0.08623404 -2.5726569 2.8558877 3.3585997 1.5689197 -0.61083937 -0.72147655 -1.4623325 3.5695016 -8.890009 -3.4494636 -0.014989905 -5.4883547 -3.605845 -0.68452203 -1.9931397 1.5508677 1.511971 3.2710276 4.5366488 3.799968 -0.821421 0.33468774 2.4271727 1.1696172 0.78905284 -3.3356934 -4.522462 -1.9100837 -3.8029182 -4.514516 1.2395415 -2.3430262 -3.0330825 1.1379285 2.5763948 -2.4209995 -2.4669995 5.007899 3.815841 -0.53227925 0.78694665 0.38659745 3.8052046 2.899324 -6.3320894 -1.1849563 -0.80337054 -3.6679537 -1.2680022 -5.164315 -1.5636793 -7.5499935 -1.3817086 -0.2467456 -0.2591239 3.948438 2.1830337 -0.17840543 -3.0872085 -0.4662826 7.518107 8.502027 -2.5244162 1.0515119 0.38925305 -2.0123563 -3.0154018 -8.900649 -5.4310956 -3.8117664 4.107113 1.125216 -5.9180036 -2.0660803 -2.3879921 6.0889454 0.28907174 1.9912121 -2.670006 11.94633 -1.3217442 0.1360905 -8.282406 1.6469128 -2.1475592 2.391505 5.2934785	Perakine is an indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-formyl group in place of the 20beta-ethyl side-chain. It derives from a hydride of an ajmalan.
7855572	-1.0789862 2.3897517 -0.46627104 -1.5737723 -0.34259585 -2.895127 -2.919358 0.67409784 -3.5033774 1.2159951 3.0999646 -2.3519793 0.22859135 1.2138705 1.1423658 -1.0044498 -1.3680992 -0.07224442 -2.740921 1.5877107 -3.4702482 -0.26006246 -0.50449145 -2.393796 -0.16734013 -0.12985292 -0.8956382 2.2924876 0.18444201 -2.7101927 -0.632581 -2.0472586 0.036878437 0.94134086 0.8002744 1.6752901 1.265192 0.17408285 0.059288435 0.29565677 -1.7598088 -0.18897736 1.0397216 -1.1889195 -1.9050931 -0.7765608 3.4721982 -1.1782191 -0.7716823 1.2801259 4.0739164 0.03323739 0.89114547 0.14427346 -1.7063074 -0.87732124 -0.03104879 -2.2815318 -2.2851183 0.20645301 -0.45726827 -0.10808525 0.72367 2.0374405 -0.60678965 1.8101591 -0.89837 -0.38822368 -0.7811807 0.45904854 -1.1364157 2.8864002 -1.4228888 -0.059801057 -1.0618615 0.013201494 -1.7041786 2.6664338 0.9525666 3.7870932 1.074955 -0.76071805 1.0692576 0.95518 -1.3158514 -1.876965 2.2266703 -1.6310872 3.0391989 0.56576073 -0.42784765 -3.3956447 -0.2819295 0.5796212 -0.48748904 1.4512296 -0.8972683 0.32295707 -3.592743 -0.53831446 -1.0141561 -0.740253 -1.3145384 -1.3099338 1.4856311 0.064069405 0.013614476 -1.7067918 0.008084491 0.08427778 -0.5722768 -3.3503003 -2.6401365 -0.6102208 2.3173294 -1.3624004 1.8859882 0.78151476 0.32143298 1.4609581 -0.049825698 -0.061032724 -2.504502 -0.16148132 2.7809095 -3.0320997 1.3413467 2.9827802 0.8755013 -1.1399337 3.0476723 -0.065331265 -3.388454 0.32561272 0.64486307 0.97099024 -1.634755 -2.9400492 0.100340575 0.1901556 -1.2672656 0.42637193 0.6110905 2.0818045 4.8502197 -2.6329796 0.24855249 0.6502831 -2.0958822 0.9655111 3.6322865 -2.6995077 -5.706134 1.1586026 0.20541008 -0.19270319 0.48092335 0.0027750134 -0.15327877 -3.5038252 0.3669785 -0.23273908 -1.1756842 -1.3731275 1.0934557 -1.093717 4.279614 1.1901878 -1.4405727 -0.5661269 -0.8339866 -0.4140764 1.9393002 -0.17276579 1.9075936 -2.2331963 2.2828095 -0.62319773 -3.3282626 -2.0785534 3.7771492 0.8323076 -1.7596234 -0.1956756 1.522053 0.9047146 -3.700163 1.6714704 -0.7013829 0.87841374 2.8329902 0.5040914 -0.755755 -2.3528423 -2.5038145 -1.0630027 1.5317534 0.8185003 0.5647499 0.6823373 0.2196552 -2.846982 1.0570372 1.373672 0.80747736 0.0026723295 0.82937115 -1.3440506 2.2095597 1.3207209 0.1097382 2.2122037 -0.1506304 0.98035103 1.3331248 0.71619505 -1.9008158 1.9341702 0.09853696 -0.9857368 1.5784922 -2.7038698 -1.3041948 -1.8524282 -4.1341248 0.5903203 1.8972088 -0.99200183 -0.9868109 0.6484479 1.1406645 4.8200603 0.87915426 -0.7206044 0.5088817 -0.7431842 -1.7090427 0.2865573 0.84207714 -0.19614707 -0.002306752 -1.4078933 -0.97969025 0.20125553 -0.8897521 -1.4095455 -0.16625199 0.096565776 -3.5199046 1.5604796 0.71452945 2.8210967 2.3112159 -0.14164552 -1.1021984 0.47881702 1.4973751 -2.2053022 0.7782456 -1.6455138 -0.9462253 0.06838212 -2.434326 1.06451 -1.489215 -0.3461656 -0.5770708 0.35647947 1.8014195 1.8911226 0.07891486 -1.1610563 0.027960688 2.7240956 4.7575035 -2.6863892 1.8352326 2.807889 -0.56511575 -1.3654418 -2.78655 -2.9119277 -3.1744156 3.3663423 2.5096598 -0.54301447 0.88597953 0.48044068 1.9959743 -0.1755481 1.59813 1.2796721 2.3415418 -2.3430164 0.66965526 -2.474219 -0.11454253 0.47731417 0.1904904 1.388836	(1S)-1-phenylethanaminium is an ammonium ion resulting from the protonation of the amino group of (S)-1-phenylethanamine; major microspecies at pH 7.3. It is a conjugate acid of a (1S)-1-phenylethanamine. It is an enantiomer of a (1R)-1-phenylethanaminium.
9852353	3.6221368 7.5420313 -5.4733653 -6.8919616 -1.6107421 -7.9030585 -14.219433 4.634278 -4.5285044 4.12638 6.7069354 -10.595383 -2.9356368 12.871193 1.1095829 1.3264045 11.118474 0.16352007 -12.9517565 8.241748 -11.085741 0.84424824 -8.571095 -11.433324 -3.0741951 1.5772341 -1.8231055 18.733326 -2.3424828 -2.9648943 1.525852 0.59675205 4.703172 9.077273 6.015497 -0.1703046 2.1572447 5.4943666 0.41255775 -3.4776688 -9.862641 -2.4790435 3.3489485 -4.5871673 -1.6523516 -4.9379272 8.472372 -8.905449 -1.4402987 5.22618 6.9666576 -2.6100745 4.950682 3.0239005 -0.82309854 4.6446013 -4.293881 -1.1592754 -6.730974 -3.3115993 1.375338 -1.9392152 -2.87819 5.7103076 -1.3511683 1.0500243 0.84665805 0.51044524 0.8621793 4.677203 0.030710042 5.4469 -2.4623442 -2.7748609 -0.39662072 -5.068766 -1.9798833 12.327654 14.805743 9.674341 -3.4221113 -8.075975 -2.5874496 6.7880635 5.812684 -9.464994 3.1102757 -2.544323 18.505512 -9.190982 -0.3864092 -7.090654 -5.2766824 0.069709964 -5.403617 6.4513893 -6.7260265 -2.2281542 -6.2275624 1.4899025 3.139461 -10.263793 -12.350597 -3.660963 6.621812 2.504584 -3.423534 -6.176699 -4.125197 9.478077 -4.5213633 -2.5968049 0.32333696 -0.03329751 13.948051 -8.79101 0.7910251 2.3699143 9.277546 8.978634 2.8795266 -3.1510835 -8.402488 -0.2408764 9.604188 -12.442262 14.148376 8.972728 -1.9097644 8.408989 6.953795 -2.4289548 -18.73673 8.137964 15.160786 6.4583373 5.281593 -0.14963934 8.530053 9.747234 -5.150402 -3.038463 2.710314 7.746395 6.329019 -6.5044165 -7.9366627 11.75548 -10.329143 2.7149343 4.0304017 -3.4132376 -10.978634 -1.2617415 -0.9161945 -2.0160565 9.295383 1.8038789 3.0587146 -6.4795313 -7.544046 -3.2825406 -11.811221 -5.839343 -2.881787 -12.181325 15.268446 4.6294336 -2.6675892 -3.9080548 -6.90939 -2.8494432 11.302506 -6.240178 4.6643057 -4.255824 -2.4185889 3.9159517 -5.938754 4.6573396 6.9536004 3.086896 -5.280216 -1.9808804 9.769989 -2.9657426 -3.9228914 2.7821333 -1.6245803 5.132901 14.318993 -0.90337384 5.129255 -3.0182567 -10.388165 0.77929604 3.735519 -3.304233 0.88238937 1.4981713 8.785887 -7.3408685 6.637869 4.3443313 3.5253294 5.3058157 0.6893071 -1.8742743 1.3659108 9.079746 -2.312581 6.105189 1.634401 2.0966146 11.4764805 2.0688274 0.91632 -4.484265 -5.868004 2.125342 12.240642 -13.670564 -8.2371855 -3.9536672 -6.0562634 -4.462098 3.15413 -10.302821 -0.89449036 -3.4237316 0.8548758 2.2597055 4.96229 -1.0249377 1.5168908 5.6560245 1.378587 3.5031598 2.211762 -1.32703 0.46173787 -12.966636 -10.170125 3.9535549 -6.184836 -3.5649817 6.0678325 6.0370383 -6.541682 -1.1553824 10.018222 7.483956 9.936289 1.5679568 -6.839066 6.864314 8.772637 -11.903016 3.015777 -9.453349 -5.79855 -1.9884481 -5.8110485 3.5223532 -14.417279 -3.581801 -4.399512 0.21562031 5.7356715 5.094651 -1.4120545 -4.020042 0.99562633 13.918804 17.264421 -9.67835 -1.7010524 -0.9316895 -10.244293 -6.744383 -15.684441 -9.4652 -8.929302 1.5927986 2.9057126 -10.512424 -2.1346326 -5.1557674 6.1382117 -3.1873975 1.3581417 -2.9146156 14.240238 -6.253281 3.7786663 -12.823526 4.681889 -0.36196432 0.9069679 8.147206	4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide is a benzocycloheptapyridine that is benzo[5,6]cyclohepta[1,2-b]pyridine which is substituted at positions 3 and 10 by bromines, at position 8 by chlorine, and at position 11 by an N-acetylpiperidin-4-yl group in which one of the hydrogens of the acetyl moiety has been replaced by a 1-carbamoylpiperidin-4-yl group. It is a benzocycloheptapyridine, a N-acylpiperidine, a heteroarylpiperidine, an organochlorine compound, an organobromine compound and a member of ureas.
11349	-1.5901787 4.476023 -2.2278807 -1.8294009 0.4492545 -6.9922276 -6.2588134 3.6238508 -2.496836 1.8646028 5.530441 -5.177274 -0.9459458 8.1279 4.8175664 -2.2343166 3.9578729 0.22986054 -8.457726 3.8696952 -4.1133156 -2.335673 -0.06320102 -4.113937 1.9690758 -1.9366428 -1.6213595 5.7406535 -1.6140242 -3.2860093 -2.3017895 -0.600717 3.2449613 1.1202936 0.07784037 4.0819407 2.2559764 1.6987623 0.72198915 -0.47038606 -1.4405547 2.2968326 1.1572133 -4.884829 -0.57768774 -1.866779 7.141589 -3.3612926 0.1770935 3.5738096 5.9792957 0.87894905 2.3736203 3.3474655 -3.3752744 -0.24147008 -3.6621993 -5.4786954 -4.5894537 -0.087410524 -0.86276656 -0.59362733 -0.9513982 0.85439897 -1.0293485 3.0117085 -1.3196036 1.3425136 -1.8771539 3.6003153 0.6710261 0.032244846 -1.4657736 1.1618555 -1.4538414 -2.6476142 -3.690855 8.193969 4.9404674 6.702845 1.715426 -3.9246473 1.6444637 0.12788925 -2.0196316 -0.74719477 1.6400765 -3.313848 7.046756 -2.2007425 -0.6522539 -7.875976 -0.6295205 0.3124736 1.22454 0.38877007 -0.74772 -0.3208523 -6.02101 0.09322535 -3.2866652 -4.495534 -4.9568977 -2.5569468 4.445327 1.4369084 1.1766446 -3.6776507 2.514235 -1.6946748 -3.0256627 -2.9912722 -3.900541 -1.4122978 6.242945 -4.137605 2.257115 0.041990947 1.6720068 6.7089734 2.0801136 0.033906184 -5.135461 -1.9475379 8.084043 -5.475397 2.8336577 4.2945976 -1.7156225 0.6119971 4.839248 1.346169 -6.3046026 1.924436 7.128895 3.8778858 -3.118883 -6.4228535 -0.73197126 5.978825 -1.9274923 -1.170605 -0.89178187 5.895445 10.170253 -4.211931 -0.33416802 0.67768204 -5.474175 0.07192789 9.840033 -5.5407486 -12.307655 2.6708932 -3.0988874 0.6007877 3.0206556 -0.4552037 0.45872873 -8.2455 -0.75599074 -0.065328434 -3.0908046 -3.3120944 7.267872 -2.037532 10.28593 3.5656974 -1.9074221 -4.106215 -0.22783646 0.017536417 6.194059 -1.7063515 2.4697707 -2.3374584 4.1918116 -1.3439536 -5.5925508 0.70979726 6.2983537 -1.2999197 -6.256359 -1.8244119 2.918333 0.3252775 -6.455791 3.544051 -1.7780156 -0.81620485 6.442538 -2.5782466 -0.43512833 -1.4777213 -6.127507 -2.0918918 3.9655733 0.05539548 -2.475411 -1.337477 0.62786937 -9.618141 1.4287292 3.0684295 0.58169264 0.6176371 0.6608804 -2.1994026 5.576176 2.0044835 -1.7215734 6.8544087 0.95317394 1.5504578 4.3708544 1.3017057 -2.2490926 3.546714 -1.9784241 -4.2441115 1.3278861 -7.9539137 -4.9344306 -3.748015 -5.5963593 0.18762904 7.9255123 -2.685172 2.2534063 -4.009213 2.5852463 8.07782 3.4997926 -0.69589186 -4.328229 -1.4316882 -3.0719166 0.056479663 -0.031100037 -2.1974895 0.09477592 -6.237779 -5.050393 0.22074148 0.18477511 -2.3210897 3.7717032 -0.77819 -4.8378935 2.2909932 0.81289476 5.5072656 4.3262444 -1.4974394 -3.7067845 -0.03590197 4.0007486 -4.6373577 1.4108565 -6.779804 -1.4547037 -3.241278 -5.5578756 4.432871 -6.2693667 -1.3401797 -2.2850478 0.78637457 0.43151382 5.402893 4.376582 -2.1785095 0.79462564 8.860817 9.571265 -2.2462726 3.7114353 5.2599044 0.5310493 -1.3946927 -7.5682864 -7.1836815 -4.877992 6.701706 3.072359 -3.1806793 4.534549 -0.4588707 5.537414 1.0497102 0.9639887 1.388792 6.062709 -2.0723073 2.8141778 -3.5941913 1.8624789 -0.14520815 0.6989206 3.7501016	Flavonol is a monohydroxyflavone that is the 3-hydroxy derivative of flavone. It is a monohydroxyflavone and a member of flavonols. It is a conjugate acid of a flavonol(1-).
102515003	5.7721 5.555443 -1.4367216 -4.4668965 -5.9863386 -8.264298 -7.689439 -1.251431 0.3781627 10.498333 7.2579074 -10.087636 -1.4441364 12.194699 3.0163352 0.81274974 8.694967 -4.2194395 -10.68816 7.0848656 -9.253422 -10.331326 -10.617954 -4.3553987 -11.55649 3.2432694 2.8054836 20.143559 -1.7804481 -7.401591 2.1876087 -0.12457757 -3.9748847 7.9553266 15.52601 0.6161177 -2.37227 4.60212 -6.7762694 1.8318049 -5.212006 0.7525038 12.654723 -0.016946375 -4.414478 -5.1424437 3.639599 -0.23037088 -0.91590095 7.711991 8.321608 -5.051222 7.1629095 -0.5463253 3.13963 4.5014744 1.7410408 7.0461984 -0.7230839 -2.2088423 5.696487 -11.424155 -1.9187031 14.431523 -3.9866424 -2.8100505 4.186339 4.4077888 3.7982638 -5.488899 -5.296094 6.1731367 -9.082017 -1.947136 3.2603443 -6.418436 -5.609295 13.04339 3.9735951 5.282918 -4.097827 -0.83410084 -1.1423529 8.948201 4.6743264 -8.100709 5.909342 -5.210858 16.472898 -5.4831934 2.7422626 -1.321125 -0.97159445 1.9412233 -2.5684485 5.376525 -0.5397642 3.6378706 -5.4803953 -2.0091128 2.511039 -8.951593 -9.691226 0.38935104 5.19623 5.5165477 -8.733342 -6.6944284 -4.297367 8.385234 -8.528875 1.9042581 0.8627783 -0.8501946 6.1104016 -6.635215 -2.0187027 1.2425251 6.979573 10.0239 5.38047 3.4106684 -3.1686215 -0.4984162 6.798994 -14.650884 12.301717 6.496949 -6.230398 7.332181 6.787378 0.52405953 -12.011229 2.8967795 9.026573 1.7798538 4.574658 4.2888775 12.06724 8.187122 -8.492279 2.0711734 0.2909032 6.1542387 4.1133337 -10.947333 -6.3833613 7.270913 -7.9282255 1.0881946 -4.7518253 -2.6297333 -10.501067 5.7723656 6.7196193 -3.5791035 5.9626036 8.009136 10.526673 -5.122137 -9.971813 3.104494 -5.41844 -6.364493 -10.387097 -1.9816926 10.516001 4.0377116 -5.647567 -1.9911861 -1.0106626 7.545368 0.8764416 2.9139252 -4.513997 -4.3104153 2.0943022 11.616745 -4.356527 -1.8172034 -1.871835 6.7842393 -7.7638907 -1.3657368 6.9031444 0.30577207 -3.1340687 -0.31070778 3.5612586 6.5524497 7.643933 10.009332 4.5995483 -7.462628 2.4286294 2.845485 8.362931 1.1265469 4.283622 6.1177187 4.319883 1.2299073 7.92215 10.5084 3.9846692 4.0954037 4.570667 -2.2620711 2.9108458 6.098072 1.2040809 -2.9138489 -7.25265 -8.247559 0.42072552 3.7351818 0.5350959 -3.9376645 0.8884693 -0.2935124 4.9108925 -4.6762595 -4.690239 2.1678658 -2.2812362 -7.5400343 -5.8257565 2.4903922 -1.738174 9.137033 0.48622537 -0.4137503 4.716816 -3.196865 5.587654 2.6466756 5.225937 0.23075107 -1.6856518 -10.088435 -8.279423 0.17264618 -2.2290087 1.0890893 -3.791865 1.4274542 -3.042355 5.0328493 -4.8369374 -4.7326093 4.9205246 2.516564 -3.1606708 2.940351 1.2839212 7.7398276 6.2137103 -5.629111 -0.8595589 2.76984 -6.4084225 0.39243072 -5.8094177 -0.5551535 -3.6066744 -2.0050416 4.9196825 -1.6385292 7.3141737 -1.2498542 -2.3416452 -3.9170198 -3.9448974 7.292652 8.388963 -0.13391063 -0.17114763 -0.001065284 -0.6013847 -7.2928863 -12.122618 0.109496444 -0.31663573 1.0457386 2.9645178 -7.534906 -12.835953 -1.6501472 11.393581 5.323482 5.9763107 1.2894089 14.129836 -1.0518694 -4.1268597 -15.790142 0.2787367 -2.521753 2.754486 7.5833125	4alpha-hydroxymethyl-stigmasta-7,24(24(1))-dien-3beta-ol is a 3beta-sterol that is 5alpha-stigmasta-7,24(28)-dien-3beta-ol which is substituted at the 4alpha position by a hydroxymethyl group and in which the 24(28) double bond has Z configuration. It is a 3beta-sterol, a member of phytosterols and a Delta(7)-sterol. It derives from a (Z)-24-ethylidenelophenol.
12967	-0.14430802 0.83836365 -2.2603612 -0.18924092 -0.47001213 -0.69281936 -0.85985065 0.87367857 -3.609815 3.5906234 2.12294 -3.1166525 1.3345249 -2.0905175 -0.04605584 -2.655007 0.5103946 -1.5292025 -4.4524636 1.5963742 -1.4758245 -1.4523782 -0.7274622 -1.5747074 -0.8164059 0.7906256 -0.7837774 1.1066583 -0.8932943 -4.496947 -0.9142629 -0.24883923 -1.2153258 3.3401027 1.3701823 0.7243783 -2.097985 2.7023675 1.7284998 1.68911 -1.5740128 0.2024028 -1.3437133 -0.39449707 -1.8714854 0.63725114 0.5301002 -1.4676816 -1.7294364 0.8646004 1.9906247 -0.5075855 1.1354253 1.7500114 1.5598227 0.6496112 -0.15916395 -1.3018678 -1.3698583 -0.8321944 0.47551513 -0.98885703 1.3993474 2.0368931 -1.655132 2.282924 1.6148655 -0.25365233 -0.5976641 1.2311398 0.92776966 0.09462765 -3.4417467 0.4061216 -1.1737258 -0.69399095 -0.121684864 -0.49178815 2.158763 2.2778757 -1.2702631 -1.2075665 -1.8064277 2.7829123 0.9940257 -1.0120544 0.7236309 1.2251403 1.7878885 0.4934226 -0.2522202 1.6006349 -1.502874 1.0050206 -1.2286212 0.5397273 0.83524317 -2.063251 1.5730689 0.51292723 0.8158386 -0.18433928 -1.3091403 -0.0095446035 -0.12578157 -0.019256465 1.2199384 -0.45916188 -1.2392654 2.2608752 -2.5447946 0.702059 -2.8182113 -0.30497503 0.82911277 0.5064535 0.94817495 2.0617998 -0.46514344 1.6272259 0.890362 -1.0058292 -1.042236 -0.8277965 0.4344216 -2.3141096 3.0742986 2.5558722 1.0405064 2.0003498 3.9885542 -1.7975395 -2.73431 3.3067954 0.8019041 -0.7071768 0.78295046 -0.5589337 2.9912853 0.1918326 -1.1060013 -0.11331016 -0.6351337 -0.023282744 2.2358508 -1.4429893 -1.1366396 2.3010805 -1.7243004 -0.110483125 0.58893573 -0.9843073 -0.7386109 0.28246772 0.12325613 -0.97545445 2.02867 0.31122375 1.6153088 -0.7582312 -2.2671506 -0.41260466 -2.2355533 0.04082799 1.7086526 -1.5597191 3.4309964 2.9049613 -2.1607714 0.050235555 0.54664326 1.5846566 1.7350674 1.4584216 0.81113666 -1.2207056 3.366082 2.1392944 -2.6269007 -2.470114 0.58481 0.7556079 -1.8591975 0.070791416 0.880638 1.1431379 -2.221658 1.6921215 0.6483956 0.3284095 2.6661425 1.9919595 0.6774911 0.4128332 -0.82329226 0.26666456 2.0486019 1.296909 0.9951481 0.35228115 -1.4837754 -2.7355673 0.22630903 1.6057888 0.25808692 -0.6299246 0.9875957 1.1357726 0.2296448 1.7457619 -1.3338077 2.2408059 2.7008784 -0.7538202 2.6651487 0.71426386 -1.2542561 0.56377256 0.37752366 0.34558356 -0.5655149 -1.3279855 -1.0502589 1.1443661 -3.240969 0.9100865 0.42031687 -1.6656018 -1.0335283 0.16520493 0.5352528 1.109014 -1.47904 -0.3376584 0.71836996 2.8436322 0.26702678 -0.9501409 -0.14441417 -0.336137 0.81691366 0.2611407 0.0022784173 0.6241231 -1.8973618 -2.1619143 2.2771304 0.116014615 -1.4364197 0.90207666 1.759219 -0.7940557 0.8611274 2.0699215 -0.11468785 0.96017146 1.064366 -1.0349958 0.34827805 -1.4151002 1.4012486 -0.9054263 -1.3361545 -0.95689857 1.0747341 0.48895273 0.6643073 0.977407 2.2030404 1.0794252 -1.8744503 -0.58928365 1.7158294 1.2655284 1.6015596 -1.8800106 -0.3155502 0.82142764 1.3158848 -0.88290405 -2.0236566 -1.9077016 -0.22466052 -0.024621516 2.0212784 -0.30331886 2.0201082 -0.2209629 0.0071488246 0.38617894 2.067619 -1.0408431 1.0992476 -1.0644624 1.4480565 -1.7970868 1.6892936 2.2765005 1.560731 1.1124184	N-ethyl-N-nitrosourea is a member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by ethyl and nitroso groups. It has a role as an alkylating agent, a mutagen, a carcinogenic agent and a genotoxin. It derives from a urea.
3083547	-2.2137735 5.8042245 -5.464705 -1.690671 1.9216596 -4.223552 -11.1384 1.3897918 -0.9168708 1.476096 6.7579403 -6.665268 -2.0430815 11.493967 -0.6028387 -0.016834177 8.191742 -1.3527775 -14.784192 6.96882 -9.752141 -1.9656787 2.7364028 -6.422125 -4.200566 -0.47419575 1.0228379 7.6987343 0.17159435 -3.5680642 -2.620391 1.3063239 6.8588843 9.136618 -1.9665922 6.4848714 8.799444 3.293902 -1.6710017 -1.3227189 -4.9513016 0.6026766 0.6627799 -6.3647513 -4.9285045 -2.469818 8.462829 -6.8432198 2.2543876 0.6840819 5.5641975 3.7536309 6.9381785 2.8487806 -1.2849491 3.9309292 -1.3203813 -6.681036 -5.546401 -4.294826 3.511384 -0.33595824 0.7692564 2.6563838 -1.8999752 0.30235058 3.0931575 2.9247139 2.173961 3.89615 0.677439 4.325171 -0.24030015 -1.0398027 -4.4315453 -3.2542105 -0.64167786 5.5877156 13.0580845 5.312346 6.508356 -4.3682156 0.23976538 0.71259993 1.5678034 -3.8805265 0.4532267 2.8284316 11.8207655 -2.455126 -8.679681 -8.897219 2.5803676 0.40046388 0.3794388 4.81952 2.9839146 0.06483631 -5.638649 4.108876 2.0297654 -4.858199 -3.2876787 -2.3785896 -2.0059044 3.7732449 0.18322368 1.355874 0.08417838 4.9240985 -4.161435 -1.9843345 -1.5076276 -4.4120436 1.3976659 -5.210139 -1.945349 3.4685395 0.051948726 4.6422157 7.1178718 -6.8675113 -8.296698 -3.155676 3.0700166 -6.5693507 10.94938 6.551613 0.20937014 4.687792 6.365377 -3.0474834 -12.68456 5.9758096 11.83428 6.7760053 0.6914751 -3.4006588 5.0897517 6.1017194 -1.8812469 0.7564177 1.731231 6.1969543 10.362883 -14.455828 -6.185402 6.92914 -7.297596 2.3260498 5.441082 -6.032594 -9.052512 3.5645957 -2.0552268 -1.7178618 8.5703 4.8952293 1.0212486 -5.124058 -1.6866342 -1.0736815 -6.937652 -2.3160229 0.13522293 -7.768758 13.529478 2.124064 -4.309744 -2.4543583 -2.4155517 -1.6933547 12.982255 -2.2758834 7.9003596 -6.748628 7.7805724 0.4751008 -3.1717474 3.413178 9.55713 1.5091772 -3.6369922 -3.9787447 9.435978 0.11415863 -9.217503 5.117699 2.4525886 3.2169328 14.275684 2.0664241 -0.15801138 -6.3538375 -2.5684185 -2.9187794 0.7774744 -4.531621 -2.781142 1.8208688 3.5094507 -3.4954522 1.3662915 1.9990281 -2.8569808 4.2461576 -3.7430053 -3.6977544 7.6631 3.5935209 -3.4429982 8.342336 3.7898219 5.6304355 8.992655 2.3927882 -3.7587118 4.35264 -6.422498 -1.2631526 5.7059894 -9.293915 -9.867072 -4.803254 -7.5433826 -2.6394253 4.679453 -3.9833784 3.6638646 -4.423691 5.500352 14.229148 2.5519564 -3.6872962 -1.4908764 3.9822083 -0.6723154 4.601384 1.2044559 0.40583378 1.8119373 -5.4732666 -4.7424664 7.1971903 0.44615346 -1.4121974 8.482155 5.090075 -7.78414 0.01649955 4.296214 8.802353 9.494058 -2.4356678 -10.668433 -0.9589606 4.4584017 -6.312453 2.4159698 -6.9505463 -0.43027073 -1.4220651 -4.10472 4.037337 -8.296485 -2.5131745 -0.7117061 -1.3368459 0.5580569 2.0261972 5.25109 -1.9561359 5.411077 7.8527317 16.467407 -5.849415 1.458134 2.7229662 -2.9860132 -2.607894 -10.9313545 -3.1468759 -8.256455 6.2501473 5.3736687 -2.1998074 0.14177683 -5.335977 2.2371666 0.44375092 5.6360474 2.875652 9.567009 -6.459967 4.495637 -7.9711885 0.46683708 8.617095 3.2587547 4.3206596	Flufenpyr is a ring assembly that is phenoxyacetic acid in which the phenyl group has been substituted at position 2 by chlorine, position 4 by fluorine, and position 5 by a 5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1(6H)-yl group. Its esters, particularly the ethyl ester (flufenpyr-ethyl), are used as contact herbicides for the control of broad-leaved weeds. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a monocarboxylic acid, an aromatic ether, a pyridazinone, a member of monofluorobenzenes and a member of monochlorobenzenes.
3034285	-2.945565 8.317509 -0.50585335 -4.5057955 0.73664653 -10.225352 -12.53075 0.8449405 -2.1252453 3.179539 9.44569 -7.5708623 3.7093456 10.177448 5.0609503 -2.5807855 4.849575 0.8324541 -16.256449 8.555905 -2.8354366 1.4646058 -0.37789235 -9.842461 -4.308085 -3.7446253 -1.9049437 12.062169 -2.299829 -6.076843 1.3706906 -0.21985959 3.1648464 5.4332232 2.6202009 4.391824 4.4178553 5.716622 3.9286854 -2.9821315 -2.9217126 4.995381 -2.331332 -7.831975 -2.7541986 -9.138361 7.7392154 -6.1580806 -0.06675724 3.4102883 12.345782 0.0025973246 4.260783 5.909714 -1.7615552 -2.2283452 -2.9910045 -6.6988897 -7.3497324 -3.3236036 -3.8933613 -1.6364659 -2.5776165 6.3253436 -1.2901666 2.150175 -0.12220538 -1.1692495 1.2631798 6.7243905 -0.14939556 4.6915007 -6.270135 2.6369522 -6.9791346 1.9343817 -10.042588 9.191048 7.706463 11.247738 1.5786114 -4.397262 1.2297634 4.393491 -2.6917987 -3.1072092 0.215875 -4.5988827 11.720052 -2.2686021 -4.988994 -10.162965 1.450308 2.9660277 2.6684551 0.8310834 4.116585 -1.9248084 -5.2198524 0.67960286 1.0624391 -4.0331206 -6.2776318 -3.9348154 1.0478458 3.0557857 3.6331384 -8.498633 1.2264103 5.825288 -2.1437366 -4.8487353 -8.815318 -4.441895 7.243626 -2.8729682 3.513519 5.064763 3.0759435 4.868654 5.7678885 -5.223257 -5.5625353 -1.6978905 12.155524 -10.402977 11.703158 5.038564 -0.364187 3.1148174 6.311474 -1.2793292 -11.162221 6.64608 9.344827 4.9829206 -4.127954 -6.9065766 3.8580756 8.690401 -2.7544284 -0.672047 -0.45936713 4.246986 12.834015 -12.408584 -3.7256398 3.6993363 -10.003576 2.721701 9.757571 -5.3467727 -14.698743 4.648043 -0.13833773 2.1975114 3.2499983 2.5419562 4.2344832 -9.138547 -3.8319044 -1.072434 -4.8514223 -1.5774416 7.232615 -6.0044928 14.862988 7.7889934 -4.5080214 -4.478479 -0.03470409 -1.3427645 10.103143 -3.7460573 6.434964 -5.763969 6.554772 -1.7261858 -7.1825714 -1.1220492 8.125422 -0.11879663 -2.8520317 -3.6328986 7.064973 -0.39283916 -11.477798 4.306108 -1.6064801 0.114690386 10.004978 -4.0851645 -1.2321913 -5.6392665 -5.4653115 -3.5762594 3.0391524 -2.4898424 2.013576 -1.1971285 2.5594869 -7.322968 3.8271906 4.574056 1.1680615 1.0317576 -0.3004163 -1.9024138 9.298486 5.055813 -3.9085238 9.512238 3.5199783 3.7380593 7.475093 5.211966 -3.7834997 8.385221 2.7482338 -1.3234313 6.3361716 -11.397936 -9.015847 -2.7238736 -10.038806 2.085423 9.3302965 -3.4183953 2.3880115 -3.2688465 2.014803 15.2149935 -0.2868986 -5.4258394 -2.473705 2.7675023 -3.0287664 -0.24939685 -0.8840309 -0.32428527 2.1393418 -5.56099 -1.9294078 -1.3522954 -1.100406 -2.7992125 3.9723072 -1.6798266 -6.907272 2.8408802 -0.1442524 6.9260964 10.678543 -3.6418173 -6.607609 1.5769173 2.5117881 -9.112622 3.207852 -6.936685 -5.3929763 -4.1145387 -6.549128 1.688046 -5.4895496 -2.1727622 -3.1548808 4.6000586 0.32222396 3.6783156 3.904585 -4.063348 4.9732337 12.975044 15.673726 -7.4237013 4.3904676 7.704888 1.0843769 -0.6430906 -11.992556 -8.772079 -12.110769 7.5913143 4.7451735 -1.946459 7.606037 -4.3286934 3.962341 -4.175935 5.301488 4.72849 8.989965 -4.8195295 3.4610908 -6.323955 -0.58521897 3.5793884 1.0972002 8.468718	Azoxystrobin is an aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 2-methoxy-1-(methoxycarbonyl)vinyl substituent, also at C-2. An inhibitor of mitochondrial respiration by blocking electron transfer between cytochromes b and c1, it is used widely as a fungicide in agriculture. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, a xenobiotic, an environmental contaminant, an antifungal agrochemical and a quinone outside inhibitor. It is a nitrile, an aryloxypyrimidine, an enoate ester, an enol ether, a methyl ester and a methoxyacrylate strobilurin antifungal agent.
9834371	2.3069592 4.3896894 -1.6073457 -3.780025 -3.3586166 -7.193285 -2.8402207 0.4641213 -1.9703382 0.83692074 2.77172 -5.8382535 -1.0266114 -0.24817525 -1.9067523 -0.634471 1.6153246 -0.0102571845 -4.064592 4.323998 -4.2936125 -1.8806201 -4.5590625 -4.0794005 -2.7962842 0.8990697 1.4878604 4.794141 -2.1002097 -2.1128495 1.5209854 0.056685552 0.06404805 4.533443 4.292053 0.92441785 -0.38651565 0.9070301 0.41502166 3.3030527 -3.4290602 0.57157683 1.1385355 0.59287786 -3.4756079 0.66432595 0.5231402 -0.36963165 -1.6560969 1.9229833 3.4202056 0.9362067 -1.3148104 1.0680947 0.7798547 1.7999897 1.6378857 1.7298895 -1.6451983 -2.2801628 0.69266295 -4.0648546 2.3855648 5.0010786 -3.8821034 1.8022764 2.1435878 2.636718 -0.2477291 1.3964483 0.33210576 4.0297937 -4.05661 -2.1353436 -0.862859 -2.1526504 -2.8990679 3.091976 1.7508819 5.3249693 -4.7998734 -3.045754 -1.4909998 5.571646 3.537049 -5.6137624 0.37116775 0.72831476 6.0762715 -1.7895268 -0.6108719 -2.0773668 -2.6171305 3.5799992 -2.09826 3.933122 -1.335248 -0.16132604 -3.14737 0.13612631 2.1404223 -2.6003788 -4.084107 -1.4483384 1.7861818 -1.3922821 -4.4059043 -0.9969761 -2.9357326 3.3373735 -1.0588832 -2.7621026 -1.3531222 1.7639089 3.9873996 -3.422602 0.21908331 3.3195155 3.5004263 3.8776572 -0.32279915 0.61120325 -3.3181825 0.5569871 2.0371776 -4.042968 6.985918 4.9115796 -0.9919233 0.8152779 3.978921 1.8208711 -6.0730147 4.1508603 5.8896084 -0.865615 0.55229366 1.530932 6.5058775 1.2045577 -0.7023452 -1.4577131 1.2550501 3.148203 4.57864 -5.1711836 -2.8629622 5.090223 -1.5619138 0.919842 0.033868216 -0.20312871 -2.8395 0.87742543 0.5946624 0.27709153 3.7164934 2.7287743 3.201077 -2.126904 -4.888994 -0.74781007 -3.8726208 -2.9309843 -1.9893093 -5.291015 9.118756 2.7090151 -1.8800131 -1.5119691 -3.4095716 2.1296685 2.8622866 0.30979946 -1.5520403 -0.83817405 3.7275426 5.8980007 -5.0711217 -4.0197487 2.088514 -0.27661687 -4.3998604 1.3690045 3.9167774 0.9243983 -0.44706234 -0.108591095 1.5524085 3.5404248 5.106872 2.664945 3.1662877 -3.4146476 -2.0347188 0.62715954 2.5386453 0.63005435 0.9102979 -0.04670357 0.76726717 0.05110167 1.4844614 2.9485037 1.0811391 1.2810726 3.744795 1.507773 1.4474716 4.144636 3.4546807 -1.717874 -1.3842435 1.5017506 2.479545 2.7139366 -1.9923751 -2.694949 0.631341 1.0163563 2.0228906 -1.2033106 -2.0989995 -0.2267872 -3.9891388 -1.4629592 -3.3200784 1.0200409 -3.8325727 3.898224 -0.6592362 1.1460174 -2.5333748 -0.28057146 3.4796944 2.033709 1.2387314 0.4187216 -0.95384395 -1.5735723 -0.793982 -1.1794714 -2.2599797 0.70598644 -1.3259959 -2.6103175 -1.0808553 0.25948706 -4.185112 -0.2633406 5.875502 2.059574 0.4010802 1.7399526 -0.9947488 2.7546225 2.6326377 -3.1880002 1.4766088 -0.33011407 -1.9290904 -1.8035662 -1.4746202 1.0430279 -0.16228345 -0.16498794 1.9452598 1.0716071 4.545049 -0.67181563 -0.6256818 -0.34960318 -0.20056021 1.7730956 5.273752 -1.4377947 -1.4064922 -2.236456 -4.021753 -2.0343308 -3.4464228 -0.5367351 -0.18811473 0.8140478 2.3144586 -2.784116 -1.1864483 0.09120258 2.186072 -1.3089397 5.2263846 -2.7670598 4.6350927 -3.3308249 -2.7152417 -6.485636 -1.1374887 -1.6783254 1.9053665 2.1716642	Thr-Pro is a dipeptide formed from L-threonine and L-proline residues. It has a role as a metabolite. It derives from a L-threonine and a L-proline.
25010747	-0.46192273 0.35953686 -0.14806956 -0.3209774 1.2834249 -1.3260696 -1.572125 -0.2740083 -2.888216 3.5536664 1.6127279 -2.7097418 1.5108701 1.0620859 1.7016025 -0.09101996 1.405672 -0.8202561 -4.4024644 1.3604558 -1.5516999 -0.37643355 -1.0735977 -4.4015923 -1.1743774 2.455516 -0.02641213 4.060769 -2.529601 -2.9994836 -1.6719654 -0.15579236 0.07336021 3.224892 2.8448856 1.289843 -3.6262677 3.0684025 0.7657552 2.2242615 0.47790086 -1.9184355 -0.72541696 2.8552835 -2.4845858 -0.46063378 1.22316 -0.67392826 -0.74279344 1.2459946 1.3684168 -0.13318485 2.3440738 1.7142478 2.7934983 -1.6118405 -0.95648503 0.8372434 -0.0005734116 -1.376202 -0.4925402 -3.3927426 0.78189677 4.1747136 -0.32474273 0.030858546 -0.815677 0.2629123 -1.3046626 -0.24684411 1.1089832 0.54858494 -2.5122929 0.79702246 -0.7140754 -0.45892212 -2.0887938 -0.5946904 0.62735635 -0.09372655 -1.9298215 0.37080327 -0.7186874 3.40253 -0.186109 -0.7611357 -0.62058043 0.19772725 1.921472 -0.96573347 -0.25292057 2.2437887 1.4502491 0.91726625 -0.20494705 -1.3130864 -0.49956307 -1.5258113 1.7392576 1.7431492 0.646752 2.1460307 -0.45987302 0.35343632 -0.13171504 0.6957431 0.830123 1.1654127 0.79019994 3.1905665 -2.137043 1.0618558 -3.7337523 -1.0446854 -1.3564427 -1.663639 -0.58256847 0.622129 1.9396279 2.5626812 1.8452848 1.040674 0.33040306 -0.58311045 1.9468477 -3.2662613 3.2728038 2.2781148 -0.9517738 2.3680308 2.356788 -1.5034635 -0.8955958 2.6081002 -0.32083458 -1.8109878 -0.19843791 -0.35758483 2.9917672 1.2562394 -1.880294 0.09688351 1.3680297 2.6710567 4.363547 -2.0598614 -1.303305 2.9171426 -4.194101 0.34895438 -0.53203905 -0.570686 -1.7596076 0.9886223 -0.80001974 -0.7527156 -0.803754 2.3459337 4.1324487 -1.5135028 -3.9876614 1.4910104 -1.1285152 -1.7965273 2.5800695 0.1512604 1.4442319 3.4870176 -0.8719754 0.68314123 -0.2765281 1.8278399 -0.34324995 0.5919224 0.28958705 -0.4225543 4.5618668 1.5700258 -2.7652469 -3.2153993 1.3341851 -0.080750555 -0.2809434 -0.92832386 2.612633 1.5551338 -2.377403 -2.1570687 1.5068254 1.7635429 2.6760654 2.58685 0.13228744 -1.4086611 -1.6433457 1.8801385 -0.093976066 0.4657731 2.6023538 -0.85116786 -1.2603327 -2.0123277 1.213421 1.0395664 -0.7446934 -1.4641677 -0.09504142 -0.8550489 1.6054517 -0.83606493 -2.4999845 1.6702251 1.9150549 -1.5111227 2.2607589 1.2571638 -1.459092 0.32803595 1.4068861 -1.4605714 -1.0024377 1.2511023 -0.3932639 0.8781873 -5.9038153 1.3469337 -0.13423327 -1.442107 -1.175062 1.2032025 0.80366594 0.72833985 -1.1897929 -1.1733407 -0.3120791 0.52884215 1.349364 -0.83324367 -0.40442634 -0.65393937 0.9170148 -1.1327677 2.1544456 -1.2530379 -0.2992104 0.31100917 2.5178802 -1.9898791 -1.0460297 2.9572906 1.4481093 0.3743737 0.075581044 1.3548957 0.18619527 -0.15807118 3.3201268 -4.029522 -1.9282869 -1.0469375 1.5428994 -1.9851937 -3.6507702 -2.873984 0.109991014 0.8202454 2.4588044 0.36901537 3.6019845 0.3985007 -1.7528323 -1.7741258 2.1504617 3.4154866 1.2701988 0.7190274 0.22405943 0.036541298 1.3592718 -2.6358695 -2.3352792 -1.1749303 -2.1364558 0.36081332 2.9973326 0.9519419 1.1403172 0.0072277635 2.1417916 2.3162875 3.0791798 0.6983585 1.1544359 -0.6556859 1.352775 -0.68260765 0.95792 1.942018 1.8547698 -0.4307403	Omega-(methylsulfanyl)-(E)-alkanal oxime is an aliphatic aldoxime which is substituted at the omega position by a methylsulfanediyl group and in which the oxime moiety has E configuration. It is an aliphatic aldoxime and a methyl sulfide.
12463482	-0.2054106 3.1157017 -0.715695 -0.5973929 -0.029803902 -1.9208775 -1.9936241 1.5206702 -3.030198 1.6018255 3.3695412 -1.6077952 1.8460177 1.393066 2.074905 -1.537983 0.5882276 0.10629314 -2.8315105 2.5783393 -2.1538067 0.72183937 -0.2965482 -2.359811 -0.54511297 -0.62547255 -0.27512676 2.2614295 -0.29082203 -2.6739001 -1.3891397 -0.52295136 0.51285356 0.6975193 0.4974495 1.084309 2.2232254 0.49232614 0.96465147 -0.3039152 -1.3344254 0.9312414 1.3978013 -1.2523853 -1.7444128 -0.89149046 3.3507361 -1.6001822 -1.4456246 -0.24614334 3.4770994 0.2301296 0.28841975 0.7119377 -1.5104486 -0.87350154 -1.6774507 -2.4171698 -1.607701 0.49544114 -0.25580853 0.98720354 0.007680051 1.3004522 -0.42709744 2.0399554 -1.5181563 -0.50554746 -0.3602694 -0.25284207 -0.6058345 1.6396759 -1.497124 0.5029661 -0.63071793 -0.11709538 -1.8718133 2.3687098 1.5438086 2.7894032 1.574671 -0.6693158 1.0911613 0.7558953 -1.7799647 -1.0875733 0.7815671 -2.4275115 2.7369175 -0.80858606 0.16178267 -3.3054497 0.3628989 0.2904918 -0.069963075 -0.215026 0.03384395 -0.956042 -3.18855 -0.18745796 -1.0657457 -0.71880233 -0.98662674 -0.47840026 1.1706078 0.59818226 1.1066738 -2.3774512 0.6719732 0.8926733 -0.44956356 -1.7545105 -2.1480567 -1.3967189 0.8551297 -0.589319 1.557983 0.87723064 -0.2810154 1.8276803 -0.22196229 -0.5482001 -1.3697941 -0.3732712 3.4600375 -3.099106 0.8833955 2.070665 0.95654964 0.31941828 2.720798 -0.9624164 -3.0624046 0.31059188 1.3231579 0.55194724 -1.2267905 -3.4471793 -0.57651186 1.5658576 -0.25321293 1.7104799 0.66954136 1.4166956 4.2014875 -1.7946026 -0.9616442 0.6890811 -1.6195484 0.7458633 4.0845456 -2.8274274 -4.5358243 1.0672696 -0.81686306 0.24775502 -0.15302178 -0.42576307 0.45083818 -3.6732488 -0.05957564 -0.88899004 -1.5989854 0.31690156 2.3023887 -0.8852751 4.2019496 1.9632678 -1.4243084 -1.0714922 -0.6004127 -1.3403927 2.2569985 0.38671076 1.8878183 -1.6150482 1.7681273 -1.289218 -2.543085 -0.15420711 3.2009103 0.22302164 -1.8964976 -0.47464535 1.0155352 0.9034581 -3.7343616 0.62088674 -1.4250783 -0.50546443 3.2682357 -0.7735878 -0.28843075 -1.5067601 -1.1590117 -0.3848467 2.7109435 0.24115276 0.5731394 0.34656784 1.3191485 -3.6039484 1.4257547 1.0202225 0.89905345 -0.43653613 0.47407782 -1.8142352 2.5205843 1.3714411 -0.29528102 3.4960907 1.8329905 0.39689556 2.8628654 0.41876334 -1.4531549 1.7039208 0.17491911 -0.9338708 1.740667 -3.831012 -2.0699825 -1.3327391 -3.483269 0.9682482 2.1005754 -1.074299 0.45473206 -1.0297928 1.6855265 4.4095607 1.448323 -0.0065122694 -1.3751527 -0.7191879 -2.4451263 0.06929171 0.43912405 -0.5572243 0.19123536 -2.8395996 -1.0753703 -0.073374346 -1.4752555 -0.76772135 0.8972842 -0.6311356 -3.0701356 1.4303364 0.20478594 2.25628 2.9186194 -0.452867 -0.95403796 0.47382796 1.4225368 -1.49163 -0.6117641 -2.428351 -0.9942385 -0.6653329 -3.490121 0.64278877 -2.4572012 -0.9863349 -0.565082 0.095650375 0.8471148 1.8000331 0.33061108 -0.8288015 0.95338345 2.7155688 3.0056982 -2.2528648 2.1385522 3.256257 0.6652427 -1.0218248 -2.10405 -3.3447206 -2.811092 2.9204648 1.6678188 -0.7798926 1.9312756 -0.103564754 0.976325 0.5749488 0.124113224 0.4119618 1.5940043 -0.7884836 1.7269391 -0.5839237 0.7004087 0.46216962 -0.047756 0.9545982	Thiobenzaldehyde is a thioaldehyde that is benzaldehyde in which the oxygen has been replaced by divalent sulfur. It is a thioaldehyde and a member of benzenes. It derives from a hydride of a toluene.
81964	0.46383324 4.1642494 0.63557196 -3.2489133 0.927453 -3.4805114 -4.5923257 2.8703902 -3.9960158 2.544236 2.9342437 -3.1496916 1.2126265 1.1905428 0.6608821 -2.929583 1.5640734 1.9627414 -4.779956 0.9968697 -3.1054342 -0.8520977 0.33258253 -5.322525 -0.5825709 0.26968113 -0.19371909 4.63212 -2.8746412 -3.6922445 -1.2826095 -2.2935421 -0.21623005 1.7186809 1.312735 2.6641247 0.9669125 4.2789865 -0.52827704 2.3400805 -2.5091038 -0.27126265 2.0090845 -2.7936888 -4.5465007 -1.5420576 2.4127424 -0.10793176 -0.7961421 2.7551224 4.7218843 1.133832 1.898736 2.2144327 -0.8016932 -2.0117142 -0.035594 -3.454094 -2.3911328 -0.2242227 -1.0037779 -2.6752744 0.1919173 4.2276144 1.3883362 2.2397816 -1.1394491 -1.5921775 1.6194394 1.3558425 -0.4922798 1.609784 -3.1692166 1.9530823 -1.3884153 -0.5796771 -2.2226331 4.1026874 1.1480411 2.9489117 -0.65139955 -1.5251231 0.82587314 1.3452859 -0.7619654 -0.57230395 1.9195327 0.055762976 6.033318 -1.95135 0.62090564 -0.50693506 1.1445329 0.5973979 0.4365973 -0.1447308 0.7301141 -0.58476007 -0.8952458 0.81401014 0.04701681 0.10891315 -2.4345026 -1.8232063 -1.916401 1.903379 1.4287829 -3.0749414 0.93151516 3.2580726 -1.6560324 -1.684484 -5.089171 -1.3193573 2.025025 -1.1597198 2.2612844 1.8789271 1.1889813 3.7423906 2.8783896 0.15071799 -3.3908427 -1.0352927 4.1056147 -6.9650855 3.4480681 4.697918 2.0088809 2.1462708 5.95274 -1.2473496 -3.934917 2.8173535 4.283368 1.934925 -0.8845928 -0.8172263 4.1729336 2.4567318 -2.920316 0.95214146 -0.9028006 2.4605258 6.9745164 -7.107404 -1.2080888 2.7680235 -4.5907235 2.5990918 4.9670434 -2.3044221 -6.262931 0.9955527 -2.3786647 1.1990606 3.0181556 2.9023364 5.3393154 -4.1018043 -4.8545995 0.22493114 -3.0709882 -3.4289434 3.981193 -0.9697942 6.307046 3.638015 -3.34354 1.1692023 2.1115305 2.4915764 2.0951304 1.0106041 0.7388483 -2.348985 6.145437 1.7805338 -6.502585 -4.4169836 4.6452804 0.22508316 -4.095345 0.132698 3.8599594 1.7994026 -3.4664965 2.112884 -0.49562952 1.9787574 3.674201 2.9124525 -0.48890844 -1.4033518 -1.9336586 -1.470498 2.2862449 2.9770093 0.91690654 0.5741448 -2.6364157 -4.386161 1.1433572 2.9493499 -0.017337231 -1.1346388 0.7059093 0.009152502 2.2366102 2.8671257 -2.0756862 2.1441557 2.4085357 -2.3814836 2.137604 0.63114613 -3.6924973 -0.29495773 2.4237897 -1.4691143 0.19836685 -1.2820079 -4.7082467 0.71242476 -8.008172 1.4426869 1.4546828 0.11780841 -1.787928 -0.7855723 1.4524873 3.902248 -0.39603743 -3.0380454 -0.4714653 1.2244227 2.827645 -0.3142802 -0.8430741 -0.20812397 0.30751824 -1.4726177 0.048786953 -0.5129318 0.50561005 -1.6332871 2.2714014 -0.37560126 -2.9913478 2.5249786 2.4123406 2.5898292 1.0394039 -1.4747462 -1.0126754 -0.9137825 3.6112125 -3.3227623 -1.2643476 -4.0496993 0.60827625 -2.5381663 -3.1410108 -0.8737935 0.1992172 -0.56418985 -1.5668597 -0.8860234 1.7774194 1.0519172 -0.6050197 -1.7307816 2.5516343 3.759176 4.9118686 1.0674046 -0.38694385 0.506966 1.3299785 -0.6175136 -3.8552675 -3.3378453 -3.136255 1.9400427 4.030082 0.59256345 3.7677083 -2.2130964 3.7739248 0.82345325 3.6969182 1.9960985 4.5402923 -1.1481887 2.654886 -3.599832 1.4386278 -0.20911455 0.97820127 3.7415776	2-phenylethyl pentanoate is a fatty acid ester obtained by the formal condensation of 2-phenylethanol with valeric acid. It derives from a valeric acid and a 2-phenylethanol.
87055782	1.5867277 8.972908 3.3161902 -6.073984 1.378047 -13.453758 -3.843751 3.3724036 -0.7673846 4.690035 5.6987023 -9.604807 -2.9255092 2.5510902 1.2039281 -3.6991282 1.0372989 0.899151 -20.742947 5.125628 -6.9554973 -9.518667 -4.597043 -12.1657 -7.6109037 7.727974 1.3862388 9.549571 -4.168759 -7.2104416 2.4625325 -4.481583 0.01905027 8.428876 15.019406 5.149095 -6.084368 13.882136 -1.6932069 5.0196357 -6.5216556 -6.860743 -1.890516 -0.94748354 -9.372707 0.96405387 -2.4859064 5.533669 -1.5137954 14.068052 8.636539 2.6823752 8.334667 3.5521753 9.30195 -5.022915 -0.09258312 3.575081 -0.70223135 -5.242195 -0.7043095 -12.965933 2.3966196 13.048539 2.168415 0.16809595 2.1395693 0.900165 0.9603955 -6.352793 1.3121817 1.6042212 -7.5990977 5.798255 -1.8110471 -0.6692231 -7.7340817 10.679686 0.1824723 3.3529284 -9.273699 -3.7161388 -0.3152166 7.817872 3.669753 -1.8471886 6.794586 3.0072439 13.623943 -7.067774 1.7260932 2.7246742 4.3649845 -1.4383656 0.23686215 -1.5442575 3.6803732 2.1163657 2.9861596 4.8620753 9.324452 3.6157 -9.290274 -1.3851047 -1.6564986 5.467615 0.9143285 4.1951923 3.4443157 7.469853 -6.917149 4.935317 -5.6106153 -3.4780188 7.839477 -4.6047096 -5.397266 5.7514577 10.206994 11.425512 14.06061 4.3420115 -10.520131 -0.52948934 5.8994613 -20.703917 12.360318 13.241905 -6.127967 7.8488555 9.388261 -3.6838949 -7.043723 8.330276 15.417345 -1.5300168 5.298423 0.6486576 16.854078 4.572594 -8.278885 1.3532135 3.3830225 5.7268734 18.777643 -15.5922785 -7.840177 15.489231 -12.4093485 1.6661016 6.837843 0.70674896 -10.406074 4.7570386 -4.4859443 6.1858797 11.181722 13.25227 19.392681 -3.1287575 -14.396207 3.5398548 -6.563018 -7.088085 9.648873 0.3624815 17.159313 9.733574 -5.802226 5.7731514 5.089854 13.124831 1.7646899 -1.7483447 -3.8369908 0.5835474 17.405552 8.665968 -10.906852 -11.843457 -4.391496 2.1593862 -9.663112 0.2659868 7.6423407 2.6208563 0.48652264 -4.5760026 6.661466 6.670674 5.1959014 13.072799 -1.2173731 0.76763284 0.7426518 5.920689 1.9099194 5.5366483 5.4995904 1.2563834 -3.1719213 -0.49613446 5.229257 6.761106 5.4455943 -6.3122888 -1.6137955 -1.3137243 1.183237 2.5146968 -1.2955619 -1.3529025 0.822106 -8.815669 -2.6768274 3.2620306 -4.7124467 -0.70528066 9.5467415 -6.6794367 -4.0547104 3.6284192 -3.2667081 7.7531905 -16.930334 -1.8709412 -10.216422 0.16365358 -3.3143127 8.614693 0.72596586 3.1975408 -2.0522037 -2.8584526 0.68511355 -1.1203628 13.885099 -0.36367318 -10.186733 -3.9662232 -3.276973 -4.404852 2.9290776 -3.627176 7.779778 5.307449 -0.16410649 -5.7074986 -4.113265 6.6622686 6.380432 1.395422 -3.113815 5.725888 5.475578 0.5897802 5.606158 -11.943383 -9.131165 -1.0338031 -1.1277618 -6.860873 0.17069313 -3.8438544 6.346364 -1.5633118 6.644096 -2.7301078 10.293973 -3.6088636 -4.123133 -2.6694176 -0.77709496 1.0040473 8.055201 17.077148 -2.368775 -5.0486875 9.868956 -0.79645455 -3.310515 -1.9107018 -1.9138511 -0.45373824 12.967136 0.116128385 -2.399969 -2.3432965 10.857085 7.1155643 7.7147026 -0.17811269 13.025715 -2.550184 4.6100497 -11.12259 2.5024223 -0.95304704 5.968945 4.862461	Alpha-psychosine is a glycosylsphingoid consisting of sphingosine having an alpha-D-galactosyl residue attached at the 1-position. It derives from a sphing-4-enine and a sphingosine.
5487001	-1.3301654 2.344327 -0.7870851 -2.860898 -2.156798 -5.137532 -0.726999 0.32614022 -0.5188295 -0.49651426 2.581658 -4.061636 0.7364253 0.07506649 -1.2004526 -0.77333283 -1.0644108 -1.1391534 -5.4993186 2.8328998 -3.103091 -2.5492437 -0.625114 -2.8584921 -2.2598147 -0.82978475 0.53928155 3.1340663 -1.1445647 -3.0837789 0.8168198 -1.792348 -0.6673909 3.3929296 3.1775825 1.9975971 -0.87548053 1.6919547 0.28089535 2.7800102 -1.3953077 0.9861725 -1.7032269 -2.1526024 -4.0913906 -1.0745665 0.22664231 0.66499794 -0.53467894 3.02321 3.4289448 1.0003874 -0.55937535 0.92815685 2.3509393 -0.2618742 1.3931762 0.16217646 -0.49508104 -1.7908347 -1.793264 -2.824286 2.3840542 4.5119762 -3.3326015 2.807601 3.0788138 2.104238 0.60596746 0.6803037 0.11883986 3.4556785 -4.252961 -0.25562274 -2.4068286 -0.82592505 -3.316969 1.2442425 0.3825376 4.5317163 -2.7919912 -0.34551722 -1.3327843 2.4435904 1.3007412 -2.8718367 -0.74801433 1.8568362 3.6659741 -0.31106004 -1.8058702 -1.1650374 -0.8381571 2.9198859 -1.0570887 2.0626495 1.5258121 0.11017759 -1.9865098 0.1340434 1.9488229 -0.12336871 -1.1933827 -1.1440625 -0.92326224 -1.6305444 -1.7274834 -0.61914355 -2.140498 1.2652868 -0.78264815 -3.0557773 -2.8487165 0.47789872 0.282558 -0.23177877 0.91401315 2.2766569 0.87627286 1.933959 0.6827342 0.10043709 -1.8681424 -0.6178246 0.34142005 -2.6055226 5.636967 4.0313816 -0.5597041 -0.12881774 4.001675 0.3406664 -3.9587162 2.8675938 2.5881426 -0.007695459 -1.4720601 0.45386964 5.56236 0.43102124 -1.3832958 -0.6756238 -1.1992412 0.8541781 4.752379 -5.505993 -1.6311064 2.5330417 -1.6066141 -0.07003527 0.37177998 -0.9832057 -3.9027336 2.0460675 1.2992527 0.08172285 2.596421 1.9774146 2.5577784 -1.7588892 -2.6427383 0.34540263 -0.5581364 -2.9475348 -0.8923051 -2.7960494 5.932161 2.6821573 -2.4849145 -0.17493173 -0.544197 2.8955193 0.841212 1.7088952 -0.9017675 -2.1490045 5.1351733 3.4438934 -3.7584357 -4.968562 2.0264795 -0.9988578 -3.1364083 1.1289387 2.4094036 1.5832276 -2.5555565 1.4292923 1.8244327 2.0487678 3.4653406 3.6310923 2.0234072 -2.9465024 0.09500819 -1.2885259 2.3474946 1.0607071 0.48592696 -0.5047474 -2.5353 0.18557441 1.3496168 2.8280137 -0.18319646 -0.14865592 2.4146984 0.45713702 2.5322576 1.7477334 0.60251737 -1.820108 -1.208704 0.32384366 0.34678566 1.964021 -2.281251 0.7669688 3.1250482 0.79320914 -1.0364847 0.6509769 -2.6858888 1.602638 -5.225572 0.666321 -2.2052426 1.9669149 -2.4983463 2.7083037 2.0050724 3.9473228 -3.350663 -1.9509301 1.8957944 0.6860101 2.0020833 -0.4809113 -1.6276538 -0.47246996 -0.5701252 1.9206172 0.79946804 -0.32798222 0.5813848 -1.7740842 -1.2462593 -0.831148 -2.3345501 -0.5267978 2.441835 1.0173523 -0.9420829 0.87243295 -1.0814412 1.0434232 0.99924886 -1.3204004 1.4297191 2.1974669 0.0010049827 -1.219265 -0.13247715 -0.20149788 1.586084 0.96651965 1.9242995 1.0613074 1.5552853 -1.9854399 0.039440006 -1.582363 0.90484035 1.9088786 3.6651459 0.008136081 0.34848887 -0.64825964 -0.33181614 -1.1589104 -2.8734636 -0.29969862 -0.453027 2.0650575 2.8558166 0.12129623 0.05179529 -0.54126763 0.82494175 -0.7754557 4.3680754 -1.2358621 2.8591487 -4.0872865 -1.5395718 -4.9096837 -1.3665553 0.0013338067 1.1935774 1.3042611	D-alanyl-(R)-lactic acid is a D-alanyl ester that results from the formal condensation of the alcoholic hydroxy group of (2R)-lactic acid with the carboxylic acid group of D-alanine. It is a depsipeptide and a D-alanyl ester. It derives from a (R)-lactic acid. It is a tautomer of a D-alanyl-(R)-lactic acid zwitterion.
128563	3.4609032 7.9682784 -3.3286295 -2.9977963 -6.0060625 -7.529333 -5.5077496 -0.1997329 2.0960362 7.826574 7.9973893 -5.9763365 -1.3589789 9.205886 1.7984226 -0.9979448 11.9075775 -1.439062 -12.617802 5.8383512 -2.143461 -11.310891 -7.5339174 -1.4473237 -7.5738435 -0.35750437 1.4830406 14.243045 -0.41805485 -6.846311 1.9769567 -1.0013167 -0.16608742 7.9008822 9.507539 0.9949258 -1.2006541 5.1271005 -2.4550264 -0.64123875 -4.3401933 7.990124 9.08471 -5.04168 -1.1612352 -7.1101384 2.7412395 -2.3032978 -1.5608063 6.760338 9.576579 -4.655504 6.8191504 3.189386 3.5501308 5.5158987 -3.7489247 1.0329077 -3.8737273 -0.5647341 4.4788594 -4.307487 -4.893277 12.220333 -4.9037075 -0.80872 6.0800653 4.614885 5.1424828 -0.5006554 -4.0379357 2.862941 -7.041707 1.0815301 2.2183886 -4.829137 -9.064623 12.543046 5.440035 6.945667 -3.9926279 -4.4907 0.5897532 5.6319227 2.1772373 -4.860997 2.064917 -5.4235406 12.481453 -4.650882 0.9386045 -1.7792789 -2.1213036 4.6164536 -3.9652421 3.8069897 4.4700913 2.4563482 -1.6158887 -5.4189343 0.9210551 -11.053649 -9.831384 -1.9816046 7.2501016 5.460061 -4.859298 -11.821011 -2.0825698 6.7345533 -7.283202 1.0806658 -1.1431537 -1.6177956 9.304276 -5.622469 0.48284858 -0.67874265 5.4643126 7.151166 3.4239788 0.6987335 -4.6726775 -3.9508317 9.8403635 -13.336432 11.779622 3.414959 -2.5226116 8.4799 4.4569325 1.8890045 -10.927983 7.4010983 12.189112 4.5552483 3.8847842 1.5341992 7.7865567 11.445077 -3.8968565 -1.7978016 -2.6383953 5.2475524 7.683392 -8.045453 -4.7223115 6.2013 -7.928522 -1.5370575 0.7030783 0.067821056 -12.256288 3.173082 4.4591627 -2.3718877 8.06734 4.193759 6.4185367 -8.3252 -9.221129 2.5583115 -4.870422 -4.0968747 -4.529102 -1.9121747 14.825273 7.5393186 -12.311303 -5.27322 1.7310096 6.1978216 4.805312 1.7542095 -3.360218 -4.887441 3.0076272 8.949006 -1.2366573 3.7352624 -2.0256696 2.6141143 -10.396954 -1.289187 1.9363705 -1.497184 -5.959865 2.186551 3.1991177 -0.012168646 5.2057543 2.803998 4.790591 -3.2638295 1.0851831 -0.66612554 10.309556 -0.48288542 0.43823177 4.250577 -1.2175865 -2.8931696 3.3275561 11.393893 3.5724168 3.972698 3.847273 0.6341235 5.2613854 6.6138873 0.80263305 0.006167598 -2.6285875 -7.5954037 3.0206535 3.8681202 -0.549268 -0.8960997 0.7326808 1.6013651 4.218526 -7.3955636 -6.191856 1.8230165 -3.9461043 -5.941425 1.1220233 1.2206743 0.43717858 3.1054647 3.624875 4.733553 4.155295 -1.9916435 -1.0044681 3.538709 1.096037 -0.44986922 -2.963636 -8.673788 -3.4139862 -2.4673755 -7.769137 1.3756725 -3.650168 -4.2649965 1.159851 3.811872 -4.978588 -5.215528 4.5793085 2.5321736 -2.9378898 -0.013052598 -0.69921124 7.34782 4.0137014 -7.1023607 1.2045608 -0.49178362 -6.347665 -2.5083156 -4.176858 0.49647275 -6.4959106 -2.075866 -0.78419936 0.7166073 4.2244506 0.4281229 0.84893996 -4.1444426 0.75449556 8.9427395 9.116008 -1.3667005 -0.21203104 0.8764008 0.045112252 -2.0237339 -15.305967 -4.4315643 -3.463657 5.5124135 2.52813 -7.602602 -5.7810173 -2.3518755 11.538026 2.3036268 3.9239779 -2.3506064 15.079196 1.82831 -1.5738821 -14.144652 3.4384062 -4.0083857 0.25927207 10.246382	Salvinorin A is an organic heterotricyclic compound and an organooxygen compound. It has a role as a metabolite and a oneirogen.
69507	0.67339224 8.865219 1.6311653 -2.2449882 -2.0972543 -9.366879 -1.4712907 2.8829725 0.05765161 2.5847561 5.3199067 -5.5638022 -1.5171163 2.086073 -0.3052195 -0.13069843 0.5165691 -0.31259352 -10.613115 4.9572396 -5.8859034 -6.770651 -4.3708396 -4.2112556 -5.033978 2.425144 1.5057613 4.5427523 -2.5321627 -5.106483 -0.2808591 -2.2411094 -0.54962504 3.8899558 5.64502 4.7505746 -0.96442896 4.944749 -2.8273702 2.2348218 -4.2300315 0.37223727 -1.980346 -2.9588811 -4.4648895 2.145646 1.4350502 1.8742759 -2.1020153 3.4297576 5.8475738 0.9591634 2.162528 2.3390589 4.9892926 -0.51271164 1.1212088 2.0536869 -2.6879032 -3.452595 0.20767483 -5.4598365 4.842893 6.537559 -1.5684702 0.59413123 2.881986 0.049776286 0.41483802 1.7442776 1.2800184 5.291616 -4.7473693 1.991976 -1.7122035 0.070678055 -4.4952517 2.4831247 0.45541164 2.9698837 -2.6195908 -3.7863505 -0.38036454 1.3378886 0.76711255 -3.711821 5.44769 3.3577538 6.683712 -0.6663693 -0.8684403 -2.7582893 1.3900702 0.881236 0.25166902 3.7963407 3.483006 -0.3417918 -0.4721762 0.78194815 5.2033587 2.0771267 -5.2885017 -4.3802733 -0.6390866 -3.8484879 -2.8326564 3.5401514 1.0207529 3.1723595 -2.4539149 -4.2366414 -2.9334025 -0.13867489 4.397522 -1.5324264 -3.0037751 1.3583636 2.7770655 3.3477182 3.1713295 2.3488345 -8.891374 0.3819892 1.4348105 -3.3852096 5.955004 7.673463 -2.1301386 3.2858722 3.6088557 3.1054819 -5.684666 4.308071 8.068098 -1.3036333 1.7471998 -0.063182816 9.808617 1.4393868 -2.1241224 -0.63158655 -0.5630627 4.1905284 8.103088 -8.4934025 -1.3708448 5.5924807 -2.9927602 1.9218938 3.1852856 1.0159479 -7.9518933 0.61122733 1.0957015 3.2180023 6.7365837 6.1318316 6.5861607 -2.2429447 -4.999508 0.87730664 -4.147324 -3.1851432 1.5253202 -1.4023404 9.257033 -0.10353258 -3.378209 1.6924809 1.255347 5.9534974 3.6274877 -2.7219112 -3.2887669 -0.11045764 9.520215 6.359588 -1.1638367 -4.786844 -2.0614612 -1.1957834 -5.4281826 1.7461139 3.3015676 0.3952943 1.7684683 -0.6492356 2.8561492 1.382754 2.7550995 6.033069 2.302958 -2.3312526 0.47233516 3.2945561 3.7768574 1.2190847 -2.6447444 -1.5647823 -3.046291 0.6165597 4.7312546 2.9358835 4.2183614 0.5038491 -0.704035 1.1822268 3.2777772 3.3234396 4.2027154 -1.0602767 -0.92363685 0.3644515 -0.5410808 2.3255837 -3.008801 2.2638495 6.766143 -1.5240765 -2.8718848 0.4522909 -0.331098 3.9436476 -5.502109 -2.0082128 -2.9394069 3.0366812 -3.4218476 2.563733 0.9290777 3.1324675 -2.6306825 0.8004841 1.3433565 -3.6478465 3.073265 -1.4523686 -3.9044666 -3.1030107 -0.06669739 0.27643543 0.7335111 -1.663516 6.6500244 -0.14007129 -3.6622999 -1.2909595 -0.046986453 1.6223407 4.250029 1.5619491 -0.12089521 2.872597 0.37301236 -0.5275499 0.93150777 -4.4174895 -1.2369037 2.673555 0.8715729 -3.8699872 0.17157036 -1.2695259 2.0811884 -0.07748607 3.4443207 -0.86618304 3.2735884 -5.509398 1.2487874 1.0545205 -1.6735069 -2.908344 7.8127193 7.674148 -1.9406909 -6.6014338 0.4972364 1.0920013 1.0838847 -0.542135 -1.5341293 0.7042451 6.169598 -3.0988264 -1.1449354 0.45190948 4.5399146 1.2435511 3.5976312 -2.560293 5.879771 -5.515942 -0.5961957 -5.3205075 -3.300269 1.8798047 4.7934875 3.9061596	Keto-D-fructose 6-phosphate is the open chain form of D-fructose 6-phosphate. It derives from a D-fructose. It is a conjugate acid of a D-fructose 6-phosphate(2-).
70679242	3.5668733 7.528234 2.384464 -6.715557 -0.55448157 -8.438267 -3.361635 5.2310796 -3.7673304 4.002293 8.508046 -8.1011 -0.49818373 0.90943754 -0.50212395 -3.6360645 -2.1926591 3.089035 -10.419587 1.6515653 -8.580054 -5.158675 -4.3035297 -9.190188 -5.9044585 5.933547 1.2893052 8.789353 -5.1276264 -5.157824 0.8086126 -5.2620964 -2.7837899 5.463424 10.176524 5.7312264 -2.3344672 8.688047 -3.924348 3.6751597 -2.5906277 -7.779361 -2.29002 -3.343804 -8.972024 1.9233509 1.0623055 1.8146429 -2.1021683 4.371351 9.667327 1.6817198 6.361024 4.2686076 5.1286764 -5.9768624 1.6373782 -0.6930204 -2.642844 -5.1011925 -0.3889807 -9.811075 2.8455873 10.646441 3.4336991 1.1944333 2.813272 -0.58005476 3.3842478 -4.1129837 0.55632967 2.5589726 -6.5130553 2.5304766 -2.9156878 1.6113188 -5.4286404 5.3302007 2.0671947 3.9797103 -5.0713873 -1.3489811 0.20970123 4.9834933 0.9356019 -2.6010656 5.5241156 3.2749736 10.883697 -3.3106573 0.33376548 2.3370652 4.2718306 -3.3026648 -2.7472842 2.8741963 2.2975001 1.1069479 2.4482584 4.9089713 6.274139 4.082672 -4.7942443 -2.1503375 -5.913906 1.0722449 -0.84513074 1.3170431 3.6999445 6.8651805 -6.1879244 -1.110313 -7.722994 -0.7434882 4.027838 0.33668292 -3.792395 1.8455743 6.4765377 7.677124 11.595783 3.142742 -8.122637 1.9958965 3.9318182 -13.606001 8.871608 12.183174 -0.9218463 4.728319 10.196183 -4.1988425 -5.127378 2.929068 6.4228373 -3.1662383 4.854408 1.0400546 12.522166 -0.15774545 -4.0148344 -0.059475154 0.8925755 6.369659 9.821954 -13.587141 -1.7424212 10.137873 -7.077525 0.19514015 2.3066978 -0.015296727 -9.97979 1.462525 -1.264499 2.0109224 3.7478533 9.993527 10.85824 -1.0477861 -6.82542 4.4915776 -4.2982526 -7.222774 5.7264743 -1.1459705 5.653763 5.482087 -5.836667 4.950785 2.2029552 10.390222 -0.5369303 -1.5932261 -3.2473094 -2.530819 12.3158865 5.4134502 -5.7360635 -11.866584 0.35037097 2.6768847 -5.123714 0.022421837 5.0014486 2.8555295 -1.0267439 0.33658227 5.561301 8.118751 2.839259 13.034177 -1.6170095 -2.614679 -1.6956235 1.5760257 2.3357944 3.9835281 2.1879873 1.027369 -5.340499 0.23821913 4.2417455 4.2183094 3.6865823 -3.195976 0.82516325 -0.7347507 3.856839 1.5742733 -1.5158683 -2.1286173 1.0332167 -5.7686334 -2.4608343 -0.5572602 -2.4704607 0.4822839 8.8657675 -2.2721038 -3.565095 2.7732368 -2.927026 3.3811405 -13.737854 -0.48321283 -4.88227 -0.002426535 -6.0857573 7.2637296 0.080578804 4.501812 -3.4847593 -2.936237 4.2047443 -3.6335874 8.827224 -2.1209059 -3.6159146 -1.6112398 -0.944037 -0.9618303 2.981051 -4.8108563 6.33129 3.6945124 -2.5152879 -0.857563 -3.1142805 6.125985 5.36502 0.12464492 0.81330043 3.3214343 1.5744888 -2.5855064 4.41991 -6.456712 -4.316706 -0.7804936 3.0810578 -2.7311811 -0.0652549 -3.063127 5.8189454 1.0638111 3.112392 -3.3654606 6.9952006 -3.4598463 -2.6226573 -2.1329126 0.16127016 -0.86570704 5.592874 9.802372 0.49434212 -3.8638654 4.5445576 -2.4805892 -2.3030143 -0.47774464 -5.2691345 0.41132075 9.405805 1.6872243 -1.253265 -0.9654138 5.7707763 4.6527653 7.7605104 3.1573443 5.231274 -5.13405 1.4885324 -5.7264123 -0.6757065 1.7794843 3.3751466 3.8377848	15-methylhexadecasphing-4-enine 1-phosphate(1-) is an anionic phospholipid that is the conjugate base of 15-methylhexadecasphing-4-enine, having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is a conjugate base of a 15-methylhexadecasphing-4-enine 1-phosphate.
71581129	11.389614 26.203218 8.197521 -12.624531 4.5996885 -28.145658 -10.025119 16.066187 -4.971818 20.603565 29.940075 -18.51829 3.1312547 8.342903 7.7372475 -13.693829 10.444644 5.815531 -40.311478 13.890874 -20.559935 -19.112011 -17.005116 -24.022127 -21.35777 13.141341 6.316195 27.569233 -12.239031 -20.395737 -1.4286976 -8.809703 -1.9928118 18.136614 31.397758 15.386425 3.984758 27.738405 -0.17438158 11.250035 -11.125709 -10.321802 -5.775113 -9.154297 -24.591139 4.5804596 8.178275 0.8484731 -7.7151504 11.109869 30.801727 4.8450017 20.849442 16.008268 20.889688 -10.967908 0.7653587 -1.14498 -8.437456 -15.317352 6.202485 -20.465315 6.917719 23.637405 0.18286344 0.30301043 9.79574 1.8246083 10.243854 -9.005633 5.464768 4.8715525 -22.263746 8.308644 -2.5951605 5.9153676 -21.708632 15.006997 10.756772 8.208398 -11.597581 -10.1070385 1.2733053 18.216234 5.4250646 -2.9143107 9.978801 7.602359 25.018768 -17.185556 -1.8025689 2.7563868 15.105161 0.20250164 -10.953871 -0.7281035 14.1449175 -0.9811322 6.7209215 7.5322447 13.631847 9.196732 -15.588515 -2.4319715 -11.479269 2.2324364 0.08029592 -2.0875144 13.126794 28.680622 -22.547535 -3.5511398 -23.430992 -7.220942 14.219692 3.5698702 -10.879452 7.9644 19.823408 21.278341 33.399094 -3.530457 -19.747946 -0.108817264 21.778166 -42.070465 37.4161 29.099266 -7.1895194 31.466772 22.218613 -8.881896 -21.284096 20.780624 32.09541 -2.3654027 12.014731 -0.8437692 36.520397 19.757439 -2.6265461 -6.2594843 7.221089 20.811708 34.13409 -36.431797 -7.599759 35.408154 -28.701973 0.9914683 13.466912 -0.40028358 -31.446133 2.8730426 -8.182202 6.5718756 16.569016 27.67658 35.714108 -14.041578 -23.56963 9.117884 -20.696947 -15.515347 19.135218 -10.4808235 26.815975 22.10334 -21.49788 4.67499 6.515755 18.543573 10.750554 -3.000686 1.9552377 -4.1529775 34.34902 12.054908 -5.4467897 -10.239979 2.463806 2.7418628 -11.272784 -3.8376088 18.857405 2.3140545 -7.763364 -4.6111317 7.4764037 6.595401 15.911597 22.707312 3.6027095 -4.542249 -5.0867105 10.205828 9.34735 0.8559892 3.0228462 1.0289116 -9.82156 -8.903645 13.167754 16.096626 6.77901 -1.8754618 3.6608384 -8.146978 15.806144 10.037575 -1.9622371 5.440107 8.477914 -6.358391 3.4376857 6.7280803 -2.2842224 -1.4125581 18.268156 -4.538096 -6.2702117 3.3990026 -15.587513 10.199855 -32.21093 -4.313897 -12.185621 -2.562676 -4.3344536 3.0191183 4.4151974 14.453456 -6.717981 -12.724954 4.9559293 2.3298972 28.372852 -8.221258 -10.581196 -10.827257 5.283836 -1.4302492 0.019152552 -9.393048 11.539833 3.8374975 0.74717677 -5.0156894 -7.3795013 12.355076 23.120104 9.870699 4.328474 1.1386594 1.9848676 2.176385 14.942454 -20.61407 -14.115228 -11.066863 4.3029833 -13.385752 -6.7075143 -7.787873 9.184608 -2.016531 12.408744 -0.33276823 18.259542 -9.019905 -5.9924335 4.5510464 14.4546585 2.5431643 18.648684 17.911287 -1.4838495 -10.766718 8.568377 -1.4770383 -4.7030497 0.5103888 -12.449158 2.776303 19.947569 0.6361934 1.8203858 -13.238661 14.290244 2.5428808 20.971554 2.438282 18.483107 -7.108381 9.176736 -16.724442 0.17237172 10.165879 6.1337557 9.335984	(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA. It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA.
638022	3.8902025 7.4111676 0.9128155 -4.1717234 -1.7659425 -6.4922686 -7.2475214 0.51191276 -2.1980095 4.0759726 4.625411 -2.5014002 -0.37991348 4.7389545 0.79775214 1.4319632 4.071783 -0.019182015 -5.8471093 6.750217 -4.3157425 -1.2369547 -4.3232045 -4.14225 -3.6408367 -1.6699549 0.02626139 8.520489 -1.5023642 -3.3032475 0.57798743 -1.0249771 -1.5029792 2.467239 5.305292 -0.6670965 -0.02550058 4.610079 -1.7392215 -0.9017894 -5.221168 2.5387666 5.369558 0.3793382 -1.4022509 -4.0828543 3.8536968 -0.82011163 -1.5438728 4.7938166 6.217146 -2.8037918 3.019332 -2.026509 1.071008 -0.5038404 -1.3002092 1.1474258 -4.5363107 1.1870478 0.4574841 -2.4536834 -0.8618027 8.409067 -1.7745252 2.2723844 -1.2576768 -0.70487094 1.3157413 0.35821453 -4.0732408 4.7599397 -2.8328967 1.0841706 -0.58321875 -2.2582436 -5.4208703 8.349649 2.3213935 6.225388 -2.360939 -1.0408969 1.3832864 3.94631 -1.172559 -6.23855 4.5389156 -2.863771 11.099324 -1.922626 1.3248854 -4.284208 -2.8312938 3.0267115 -1.977095 2.9142985 -1.3320501 -0.26225123 -4.1276984 -2.3714578 0.21224667 -4.003047 -6.616649 -2.667739 3.7857113 2.082743 -4.091102 -5.823629 -3.0065353 4.5591664 -2.966255 -3.244218 1.1150658 -0.2296831 7.0002823 -5.028162 0.6837702 2.876346 3.6755908 2.9092753 1.0007225 1.2418808 -5.5122137 -1.6801447 7.153003 -8.910079 7.9052186 4.1902356 -0.038603798 2.1503654 4.819009 1.9057901 -7.856998 5.019068 5.5422473 2.1056094 0.92260516 -1.6997505 1.8896103 3.6428554 -4.296488 1.4225637 0.75363225 1.6656352 7.9114394 -3.822955 -1.9564245 5.1308675 -4.626105 3.2810123 3.9988906 -1.7600706 -7.797359 0.014834188 1.536586 0.06809179 4.67257 2.5874693 4.505826 -3.8766303 -6.218917 -1.1041865 -5.175996 -2.744464 -3.1597977 -2.8946712 11.467728 3.8992555 -4.555472 -1.1792294 -0.5530942 0.5753802 3.0482938 1.497985 -0.14954248 -2.0954845 3.6258886 5.7133055 -5.4547443 -1.214989 2.4528081 2.8302941 -4.5232854 0.22661674 2.6459706 -0.69402534 -2.8248012 0.40575796 0.6507042 1.5789526 6.61557 3.4119053 0.49045733 -2.740304 -2.1739116 -0.44201022 4.2287254 1.4155594 0.29991174 3.393933 2.5705974 -4.4760327 4.4312882 5.226688 4.898039 2.3375914 1.3072395 0.7733659 2.804714 7.1615767 0.8356436 0.33569425 -2.282856 -0.69768095 0.90619254 3.454587 -1.623802 -1.1106149 0.10564899 -2.3640428 3.365475 -5.456394 -2.7735677 -1.1099075 -5.4455113 -3.0502367 -0.33136725 0.1365861 0.48428273 2.6940415 3.3212495 3.2999244 3.2796955 -0.21255457 0.52821267 2.6791396 0.9024904 2.0748746 -2.1885064 -1.6189177 -1.4605209 -4.506636 -1.4520336 0.3145612 -1.9445738 -2.368326 -0.20733306 0.91262925 -4.675235 -1.2429234 1.2958585 4.492834 2.0481644 -2.081365 -0.5329824 2.5614252 2.8077712 -6.536881 0.73652434 0.029660821 -3.414875 0.11370858 -2.790374 -1.1793371 -4.2719064 -2.9681358 -2.8994508 -0.9662992 4.125261 2.3469133 0.29933193 -2.930854 -1.0005699 4.9783516 10.216384 -3.2024417 0.30463812 -2.3569186 -1.4805884 -3.4006793 -6.606744 -6.983676 -4.225288 3.7802923 2.672732 -5.485777 0.2678012 -2.8685272 4.616955 -0.06217987 1.7108706 -0.7334559 9.673069 -2.5191298 0.6181095 -8.430752 -0.21744472 -2.014637 1.0915647 4.538919	(S)-atropinium is an organic cation that is the conjugate acid of (S)-atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-atropine.
11561034	0.5034339 11.83662 0.8412891 -4.1787667 2.7724724 -14.174828 -4.461289 8.132963 5.699098 7.531255 7.404083 -10.781844 -3.0414405 10.650067 5.750223 -3.649151 3.9734945 -2.3549442 -21.136736 6.3877687 -8.212439 -9.193843 -14.129657 -6.205475 -9.69065 1.0211902 0.11491319 9.567547 -0.47213426 -7.621888 2.190935 2.3007965 4.014116 4.066108 13.269822 2.6559846 1.3129979 8.166636 3.4375312 -4.151456 -5.5613675 1.3697302 -3.073884 -3.0836446 -7.82591 0.5182605 3.7101567 1.7764188 0.020130701 8.863436 9.302875 -3.023437 7.55489 6.496796 9.483494 -3.2058964 -1.8595494 -0.870278 -5.473318 -6.463623 2.647067 -5.837708 4.7968907 6.0821266 -5.7012486 1.3162409 1.7103006 0.8338473 2.373617 0.9910527 0.5883484 2.6072695 -10.330823 3.2166407 -1.6291317 2.411029 -9.654231 8.2390375 2.2008357 1.5934725 -3.9564066 -4.769063 0.23468085 4.753867 0.3826119 0.21878102 8.803779 0.42903733 7.787076 -6.545146 -2.8768306 -2.9289331 4.5221314 -1.1160814 -1.5241998 -1.2195753 7.076143 -0.20300227 0.40151906 -1.232564 3.6329305 1.6230634 -10.909861 -1.6054666 3.377408 -0.63891095 2.9333594 0.7867557 3.7057102 8.847754 -7.307784 0.28844598 -3.619467 -3.4247005 9.9325285 -6.0514965 -1.9978195 3.1795802 10.476902 9.677938 10.407752 -0.6261356 -13.695613 0.8724909 7.5421553 -11.420726 17.370058 7.8412666 -4.1925774 9.553837 3.8612661 2.6661253 -11.964071 12.232795 18.697704 2.0793195 4.2668695 -2.5834918 16.076256 12.438967 -1.4138031 -2.106503 3.4303493 8.947015 13.691767 -11.989272 -5.8300624 13.619428 -15.575635 2.5940068 8.847934 0.44661683 -16.811937 2.5074627 -1.5104465 1.8078942 13.153745 10.92736 14.008545 -7.1319966 -8.352412 -0.10075635 -12.342763 -5.405028 3.6149979 -7.358747 19.494383 5.791255 -5.5967565 -1.8990105 3.6517546 2.239104 9.96944 -5.6843376 0.43575662 -2.14574 8.2940855 2.9795284 1.6733226 1.646569 -2.5770195 -0.7507153 -2.884503 -2.6255925 9.4284115 -1.6108072 0.63242793 -3.373066 -1.2489785 -4.241608 10.015958 2.8995097 1.192695 -2.1315973 -2.5521226 4.2640247 -0.29052266 -3.7578921 -0.73377055 -0.36882344 0.8032687 -4.2888203 6.969729 9.203353 2.1268191 2.6110067 1.2610857 -4.9806666 6.446703 7.136662 1.6399769 4.3785815 -0.7224581 3.3919978 0.4260766 7.158909 2.111128 5.7569847 4.524337 -3.1190841 -1.3830327 -9.514938 -5.741514 3.641941 -6.9622555 -4.5674777 -1.9997184 -2.3090286 3.6367114 -3.2203393 -2.7082016 4.6228466 -1.1263266 -0.91084075 -1.5232298 1.3107045 7.792118 -1.7532278 -2.9561017 -4.8220367 0.16156042 -4.219244 -4.346878 -2.5365486 5.951892 1.4179317 0.2209148 -4.4560056 -1.7766194 -0.94443834 5.8297505 4.119863 4.408066 0.44255626 0.37552696 4.6958175 -0.062073454 -13.825406 -4.994087 -2.2256882 -6.115647 -6.123131 -1.2997272 4.0459085 -0.0065291077 -0.7393975 4.0744033 3.0564203 2.1913354 -0.64890975 -0.106765226 3.989571 5.6599355 -1.3748384 14.101276 4.886595 2.0644317 -5.7176456 1.8403952 3.438313 0.16891325 -2.7000127 -2.7215018 -0.48071873 5.7986765 -8.798805 -1.767507 -5.320027 6.4064136 -2.0206163 5.360828 -1.1514112 9.107417 -2.8290877 1.7188852 -7.882865 -1.6879869 3.1743724 2.2308655 3.6917403	9-ribosyl-trans-zeatin 5'-monophosphate is a purine ribonucleoside 5'-monophosphate that is AMP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has a role as a plant metabolite. It is an adenosine 5'-phosphate, a purine ribonucleoside 5'-monophosphate and a N-glycosylzeatin. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 9-ribosyl-trans-zeatin 5'-phosphate(2-).
68983684	3.1368213 9.790709 5.738068 -12.868218 4.974533 -16.234528 -4.0302052 9.3298235 -4.612101 6.3287573 8.576984 -16.656866 -2.6308665 -3.1538455 -1.4847324 -7.7404194 -1.964165 4.9734435 -24.419622 2.9824486 -12.745442 -13.142958 -4.0783234 -24.157768 -7.635607 14.832387 2.304983 13.741291 -8.956593 -11.869773 3.219698 -9.010649 -0.23617607 13.678389 17.386126 10.177264 -11.247653 27.127289 -3.526234 12.720011 -9.406952 -15.128534 -1.6934841 -2.6142612 -17.436472 -0.4538586 -5.120699 8.97517 -1.290227 20.649914 14.18738 5.628316 13.422796 8.987026 14.64865 -11.369299 2.930885 2.096397 0.023845851 -5.8151584 -2.1057236 -21.58071 4.4464197 22.698418 8.256825 0.63505423 0.21125297 -1.1357605 3.2592876 -5.9866433 -0.9802036 -1.3402507 -10.778937 11.914726 -3.84086 -1.7302542 -7.4030414 13.63935 0.41337353 3.1480992 -15.543612 -6.7889647 -0.7863785 13.039897 6.245952 -2.1048815 10.940114 6.816889 23.320568 -10.811734 4.3492556 10.187883 8.3945055 -1.1605722 2.2936065 -2.7136853 5.339608 1.798788 8.375449 12.431373 12.601992 8.763617 -13.505995 -1.4252467 -9.580711 9.685336 2.1697059 5.374711 6.0780387 16.802568 -11.12626 11.276078 -10.811983 -4.0042825 9.177433 -6.66321 -4.861158 8.885831 14.501644 18.934818 22.822197 8.633876 -18.228874 -2.518271 8.327183 -30.731379 17.464857 21.221416 -2.7590852 13.116469 18.867529 -8.937905 -10.722804 13.733931 19.898176 -3.0136755 9.387678 3.3250864 28.4828 2.6451697 -14.895525 1.9273446 3.544421 10.1006365 27.797459 -27.38493 -11.844222 24.244686 -18.755802 3.7365756 10.074093 1.3717854 -14.20696 7.210806 -9.783158 8.5807495 17.379622 21.108368 31.996986 -2.968819 -23.362656 3.557169 -13.341288 -13.546943 15.534778 1.7145857 22.158499 17.239376 -10.9813 12.725733 9.820358 19.866104 0.5191154 -0.9059994 -5.8449593 -0.92319 28.515305 14.795006 -23.527958 -24.572222 -2.299014 3.203562 -12.08783 3.9990656 13.453798 6.416746 -0.7118345 -2.6871643 10.585494 15.36252 7.0957127 22.994188 -5.3318825 1.0504141 -0.7744553 5.465777 0.96753085 12.914001 9.716548 2.6943643 -10.710578 -2.148742 8.275738 11.395433 4.8617067 -14.331163 -0.5509522 1.5628079 -0.48895323 4.4333863 -5.325493 -3.2066255 5.5318284 -16.56698 -2.4044948 3.5291061 -14.025544 -2.1837237 16.319149 -9.589719 -6.6285024 8.814878 -8.116068 11.454579 -31.311872 -0.5815146 -12.572651 1.3478304 -9.9701605 14.89481 -0.6471788 3.2858105 -9.274492 -6.587502 0.6953881 0.5649886 23.20135 1.9367793 -12.748245 0.44757855 -2.5748992 -7.234401 5.5664983 -5.1907315 11.151375 7.3038006 4.651205 -8.332576 -7.5278225 12.077745 11.290744 -0.03482105 -4.156256 6.8034925 5.3969727 -2.1069226 10.148896 -18.6331 -14.649131 -5.591242 0.18020016 -12.038409 0.10848951 -7.3007936 10.601429 -2.558766 4.2713575 -9.242844 17.42796 -6.6066966 -8.52432 -6.231921 1.563538 3.8794909 8.587713 24.49526 -7.902751 -9.998894 15.238927 -3.9471478 -7.7911744 -3.4145806 -3.6891007 -3.8693962 20.221298 3.4918087 -0.309999 -2.132041 16.214273 10.872126 16.340466 1.9719195 18.514612 -1.5140039 7.6173353 -18.93144 8.269567 -2.1109776 11.068672 10.665644	Beta-D-galactosyl-(1<->1')-N-octadecanoylsphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
20843358	-4.0378137 3.5344946 1.3472471 -0.71676743 1.2297534 -14.683371 -2.5971172 0.43202364 3.027781 5.4537253 3.8814087 -8.600029 -3.3093991 9.537373 7.4400263 -3.6718404 2.2283509 -4.4362726 -18.491488 9.515385 -7.179254 -7.389108 -5.0918813 -8.010501 -3.6834135 0.6046472 -0.07015589 7.5435805 -5.494014 -5.6842422 -2.7313087 -2.0692017 2.2884068 7.7565575 6.9429293 3.540533 -4.631002 7.6632648 0.83863807 0.22444393 -5.95505 2.1442528 1.0384352 3.1984634 -3.906571 -3.1583958 6.262391 -1.1343349 -2.4197936 12.739123 7.386951 -0.47077218 9.135984 3.9235659 6.5520415 1.1095833 -6.3716555 1.8043784 -3.8919377 -2.1856084 1.5454555 -6.2814326 -1.7957809 4.235835 -4.877652 0.013071597 0.6331514 1.2283405 -1.2500558 -0.7727341 2.400368 1.9927185 -4.641376 2.1858315 -2.4799457 -5.3899508 -12.782722 9.445404 2.5950346 6.6364226 -1.7662321 -6.223023 -2.230918 2.679988 0.7578532 -1.1295378 2.2123144 1.7566476 7.7604723 -1.6164284 -1.241939 -2.1220202 -1.5981535 3.1793973 1.6784203 -2.067149 7.386782 -0.36232376 -2.5330868 -0.55134904 -0.08402847 0.29667684 -10.218808 -0.24615267 6.2622886 2.295918 0.14175837 -3.2426682 3.0433583 4.239138 -8.896124 1.0899849 -1.6442006 -3.436878 7.930575 -4.1940103 1.614726 2.3261824 4.4133534 8.275979 7.6355166 0.4106576 -8.213724 -5.021187 8.115749 -12.059347 11.213969 5.5151424 -4.6312075 5.604412 3.9058332 1.1352314 -6.4603677 9.242961 10.196101 1.8243682 2.7690384 -4.23923 7.476761 7.780612 -8.31503 1.076733 1.2665915 2.7380729 19.652334 -4.6897063 -5.1928415 7.844264 -8.40791 2.8433135 9.857679 -3.1763206 -7.76513 0.87703705 -0.124617375 4.9228992 8.855976 3.8053672 10.823139 -4.583823 -11.211349 0.7924407 -6.8219743 0.3066604 6.5899796 -4.02489 18.24421 5.7785654 -6.38967 -1.6237712 5.7051888 6.4063025 7.3288007 -1.2763435 -0.06293617 0.20318773 11.336464 8.730254 -4.0730133 -2.9979181 -0.309945 4.6312857 -6.2724 -1.7552012 3.1733193 -0.12037401 -2.2360747 -2.747685 2.4608073 0.5355364 7.9520326 3.3510118 2.6364868 2.605683 -4.1331954 2.059255 2.4678714 1.2769214 1.2202322 -1.3707287 -1.8722817 -8.749662 6.1523237 8.243225 3.2843766 0.28369638 -1.9840969 -1.0410471 4.5298734 6.487009 -2.577107 2.3252983 -2.821816 -0.80997646 0.6084524 5.9946365 -3.735009 2.066459 1.8560511 -6.1550927 -1.5008173 -5.428245 -3.6598446 4.097673 -7.6389384 -5.2878537 0.18054837 0.9283019 2.477895 0.614895 3.154151 8.023454 2.206423 0.62516725 -3.058419 0.13846345 5.1771975 -0.7258109 -7.542809 -3.4650772 0.48705214 -5.8143797 -0.34904212 -1.9011887 2.2729268 0.7348882 5.818232 -6.6685047 -3.691972 0.6351155 1.0568774 6.3281164 0.49226254 1.4046664 -0.49442807 3.7158942 2.1788986 -10.703431 -3.1059806 -1.990294 -2.2634618 -6.3138185 -2.2717197 0.3117261 -3.3679307 -4.305729 2.3495235 5.3362517 5.2357564 4.6700983 0.15241976 -3.3208153 1.5091727 10.830367 14.5396805 2.2080064 3.1291087 -0.7269785 4.960972 -0.96012753 -6.642317 -6.7123046 -5.873547 4.578675 11.820783 -7.4826045 3.7579522 -2.002676 11.385211 3.6624365 8.1460495 -2.860203 12.774932 -2.503827 3.053782 -7.759857 -0.54086363 -0.021962427 7.704466 4.6283727	Glucolimnanthin(1-) is an aralkylglucosinolate that is glucotropeolin in which the phenyl group is substituted at position 3 by a methoxy group. It derives from a glucotropeolin. It is a conjugate base of a glucolimnanthin.
9605258	1.6666497 2.492385 0.42262912 -0.28169453 -1.2235208 -1.8514159 0.83198977 2.3172417 0.7370452 1.1413046 2.4957855 -0.861557 -0.5149442 0.2400651 0.06531371 -1.9967318 -0.33903944 -0.36420363 -2.3108277 1.5340881 -3.037182 -2.110152 -2.3588622 -0.43496323 -2.951306 0.32443717 -0.5511581 0.7566554 -0.92882246 -1.8252261 -1.7324036 -0.6810278 0.37117112 1.2711592 2.28679 0.950107 0.7040986 1.114435 0.3719167 0.048606753 -2.2231448 0.35934845 -0.24317522 -1.40825 -1.638939 1.5679003 2.2304764 -1.040435 -1.6454922 -1.3646183 3.62492 -1.0123738 1.5772573 0.96579355 2.3769886 -0.22142924 -0.23208255 -1.4507406 -2.255168 -0.82502055 1.0416456 -0.47138035 0.15171501 1.0318313 0.06301293 1.5011011 0.8977841 -0.18303452 1.1362971 -0.73958814 0.053819716 1.5603168 -1.9828014 0.0004396066 -0.34925678 0.05628693 -2.7594573 0.47043103 0.3293587 0.38310826 -0.4107399 -2.143256 -0.53089756 -0.78313607 -0.4736832 -0.34379792 2.0006042 0.98806 1.6290423 0.08848452 -0.6039883 -0.299752 0.49983266 -0.8099865 -1.8373494 0.9249771 3.4996078 -1.0121002 0.6799731 -0.023518432 2.0641596 0.8152229 -1.1705964 -0.74380547 -1.6165417 -1.2400022 0.1763371 -1.14097 1.3724586 1.819348 -2.1102207 -0.8441701 -0.072616115 0.68921715 1.8239794 1.6629283 -0.23989737 -1.8566393 1.5877289 0.031292778 1.9353514 -0.5585977 -4.39854 0.20077777 0.1572225 -2.0956206 2.090078 2.2824562 0.4303628 1.3252313 1.3662791 -0.12548724 -2.071562 1.1414757 2.0386157 0.61567247 3.3961146 -0.85948515 2.3232453 0.8312348 0.9156372 0.4144974 -0.86547554 1.640791 2.7243757 -1.8061849 -0.08276798 3.170075 -0.47843653 0.17917961 1.8740761 0.6666094 -2.2903044 -1.7046529 0.31197125 1.3608791 1.728499 1.8473673 1.0580481 -0.48689938 -0.6551819 1.4117728 -2.0962012 -0.124664515 0.61197346 -2.8883474 2.243785 0.69979525 -3.3562386 0.58053124 1.5292413 1.804873 1.0608604 -0.7225498 -0.0076141804 -0.85183907 2.2892141 0.9066382 2.9796033 -0.72734904 -0.8004458 0.77775455 -1.3042691 -0.8339726 -0.74130046 0.08407858 -0.11332089 0.33500433 0.7874272 0.2532278 0.84499925 2.9773276 1.0917559 0.12906775 -1.3773237 -0.018312342 1.6949347 -0.14249685 -1.6269516 -0.3615169 -2.6230118 -1.2061895 2.36091 2.5872655 1.0223565 1.0370337 -0.11874752 0.65195024 1.7871333 2.723652 -0.38784304 -0.21616687 -0.3398832 -0.04384572 -0.100571364 -0.6683527 -0.18911034 1.4185245 2.6026473 1.659985 -0.3968714 -1.6705611 -0.6270648 1.1308979 -1.2923476 -2.0421243 0.21843114 -0.6507312 -0.8489093 -0.54030925 -0.21990645 2.4209607 0.35945347 0.4605962 0.31952518 -0.73572296 1.4009656 -1.1737916 0.30625835 -0.25735563 1.0283976 -0.87450045 -0.5969395 -1.1113318 1.652672 -0.24626343 0.14108795 0.84172016 0.20894194 -0.68617064 0.6436971 -0.48584604 1.2873342 0.20849665 0.19141318 1.1133097 -0.30308902 -1.5223246 -0.10865966 -0.4293246 0.2766019 0.5088542 0.182694 -0.225352 1.2732459 -1.201492 -0.762038 -0.67136544 1.0828278 -0.81590605 -0.15986869 1.6111301 2.0213056 -1.1932031 2.3557181 0.30364075 1.0149418 -2.2728963 0.1170391 0.4715305 1.6374886 -2.0312917 -2.4537275 0.014852658 1.7171088 -1.9663672 0.19339535 -0.6334379 -0.11045035 0.29347754 2.1459608 0.06938927 0.66550994 -1.2177184 1.2160873 0.007313803 -1.2150533 1.4478093 0.8169556 1.042853	(dioxido)trioxidophosphate(.2-) is an inorganic radical anion, a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a (dioxido)hydroxidodioxidophosphate(.1-).
71728405	49.540592 206.98953 5.8454194 -11.746088 73.58347 -258.59625 -75.19814 144.42114 156.3862 83.97906 96.659 -171.76506 -54.31856 210.76393 80.33536 -30.940874 67.7779 -27.788382 -347.75073 145.02486 -145.78954 -126.39352 -217.03073 -66.486984 -147.01036 4.442061 -45.205235 135.92657 -1.0796018 -137.57146 42.80809 48.79615 53.25792 78.67975 213.29826 -1.6933303 28.945549 134.60655 37.607174 -88.457596 -109.13229 58.68383 -44.54094 -62.141212 -122.31883 -11.01456 49.20196 14.94586 26.363493 94.65069 154.46225 -66.17477 92.73993 92.55786 137.35056 -64.76596 -29.900333 -47.424488 -117.71707 -94.99932 19.181458 -62.63608 67.32372 93.6685 -95.73482 -3.3431408 22.393381 47.918552 37.33545 25.596395 6.9359426 21.28195 -158.21147 50.981316 -15.7037735 29.27831 -176.05255 150.67865 59.551975 79.9474 -47.547 -88.9911 37.695812 82.762955 -27.559675 2.7160532 156.84578 42.14823 117.2747 -138.85695 -47.401485 -51.719063 49.71443 -17.509668 -66.44318 -15.171461 112.456856 -30.77761 16.854687 -29.112589 47.672195 18.924564 -165.8527 3.6901193 87.06935 -19.418118 83.38847 -31.743488 39.20432 150.53343 -121.50119 1.3892571 -42.017155 -48.592796 197.55661 -55.023796 -7.218117 14.695309 191.34358 107.25886 167.21013 -18.774956 -284.34174 -8.812312 147.04356 -187.22107 298.18558 98.980576 -49.054707 154.51627 63.017483 45.835503 -181.86374 198.3478 312.57657 41.99048 105.10592 -23.430668 191.05426 209.19604 27.937016 -51.495575 52.16338 117.73975 258.00186 -98.85947 -66.0788 261.39642 -225.69449 21.498756 185.87918 13.596185 -275.18887 -7.897135 -58.56303 58.376953 219.57983 168.6818 182.96391 -102.98415 -95.23631 -21.219833 -252.67413 -46.585663 52.677654 -144.6082 360.4398 92.77113 -91.64941 -43.146183 72.61435 10.51147 172.22626 -103.36275 37.40009 -39.703648 127.092255 18.535795 82.23372 70.16343 -43.470207 8.240541 -18.422436 -73.87066 152.1557 -45.67515 -4.449335 -59.891087 -4.707362 -88.220375 184.06786 20.00835 4.581919 -18.990036 -60.901417 63.31361 -46.53945 -94.861496 -43.430687 -13.828245 6.992965 -92.78848 102.46013 147.18513 86.40402 65.66611 21.600481 -109.61178 102.80109 130.40898 53.8575 54.985626 -30.087158 126.89827 -26.844202 141.53589 44.167168 102.33906 41.33885 -67.22528 -37.44735 -247.3948 -74.265915 40.90862 -103.239914 -140.38712 -47.591885 -77.52431 76.90598 -79.79067 -11.433631 110.0935 3.9573948 -0.3509368 -41.199924 21.506107 153.75496 -13.489964 -40.843105 -59.03218 23.762562 -102.32005 -76.5022 -15.284912 97.22481 -20.89018 22.234177 -86.77187 -21.899935 -58.364357 83.18556 87.0827 67.85131 -3.057737 13.991098 135.99823 -32.986393 -237.86023 -73.31306 -32.8608 -82.923874 -49.34986 -18.333773 48.856026 9.842453 -57.271683 27.271025 38.523594 1.562338 12.132775 27.948156 82.14262 86.96744 -62.448284 239.01227 43.573193 48.778553 -115.26793 -4.161725 52.429745 57.655426 -108.24312 -39.03165 10.2829485 62.008606 -167.04112 -21.28125 -103.26516 57.329887 -78.19825 45.811207 -49.98265 160.06142 -74.04592 28.579449 -124.020454 -59.31318 33.708084 -4.3538656 46.889782	A8dT5A8 is an oligonucleotide comprised of a sequence of eight adenosine, five thymidine and a further eight adenosine residues connected via 3'->5' phosphodiester linkages. It contains a 2'-deoxyadenosine 5'-monophosphate residue and a thymidine 5'-monophosphate residue.
56959087	6.736991 10.295605 -0.78236294 -9.383976 0.5367705 -0.19563706 -9.381452 2.11517 -1.4859788 7.4765053 9.992164 -7.170252 -3.1848161 12.9666395 1.8526685 -2.5589392 11.54697 3.4984384 -15.405816 7.751689 -8.855677 -6.4065785 -10.483781 -14.574961 -11.148727 3.1666515 0.4069289 26.652506 -9.761644 -3.7300608 2.1839206 -0.83988994 -0.64380336 10.861888 14.2337885 1.1955024 0.78309834 23.853594 -10.956794 -3.8710225 -9.092034 -4.049005 6.2042394 -6.4496975 -4.8676295 -6.431209 6.2480454 -7.4783287 -1.3841317 11.367252 11.656576 -7.5462074 6.6392884 -1.6827062 0.13290703 1.8297465 -5.443942 1.538576 -3.2666545 -5.7618756 0.6711254 -9.768342 -2.6256583 20.143248 4.9679694 -3.1119707 1.7963027 -8.341756 6.159486 3.9474738 0.12278429 1.8225199 -2.6117342 6.8375554 -1.0454834 2.6454334 -8.354799 22.160269 7.118151 8.947913 -9.294367 -5.7992215 0.92186123 1.1425486 0.39556456 -8.617207 0.9117577 2.7733846 33.285892 -7.39803 -1.978328 1.5260197 0.32442307 0.07531698 -5.3520284 0.22785044 -0.5551074 -6.7686796 2.6717415 7.879344 7.8591986 -4.301146 -10.670408 -5.8406873 -2.3635988 7.6654577 4.024603 -13.505796 -1.1753523 19.966852 -13.810079 3.515906 -11.140346 2.9919493 14.606449 -5.501874 -3.7643056 -1.5565265 3.8714817 17.515194 10.725968 3.4353998 -14.626136 -1.1053151 11.024787 -31.500242 22.405037 9.111132 -4.798235 14.162315 14.484194 -11.815927 -15.171305 15.5029955 17.430374 9.252154 1.7209076 4.042907 18.595474 10.417536 -12.496425 3.558601 0.17294925 4.7253113 13.643968 -18.864292 -8.789086 20.242231 -14.96755 5.358717 6.16023 4.954136 -6.277187 2.9255419 -6.240097 9.395636 11.165468 16.65493 18.000772 -6.428117 -16.327684 -3.4118025 -14.577839 -7.6199503 8.73559 -3.4424324 17.504234 9.804041 -11.503174 6.35319 10.766459 9.283323 4.8995137 -9.926314 -2.8442655 -5.5118413 15.947069 8.800126 -12.465959 -7.0659857 -0.30081207 2.0431385 -11.62191 -4.411703 9.205699 2.9610033 -3.4222176 4.607284 1.7913544 5.3492184 9.101703 10.126575 -0.7571757 0.80365086 -2.6011486 0.42360044 3.1659875 1.5107663 5.4342823 7.07489 -7.5340533 -3.1197793 5.9723883 11.650786 8.480752 -2.203867 -2.457573 -2.1685734 -4.201294 9.345039 -8.356921 -7.557031 -2.7572339 -16.327827 0.48975706 4.189579 -3.4283016 1.3583483 4.0060997 3.4427898 7.6144485 -0.42752078 -8.418518 2.336443 -19.740559 -7.4408345 -2.1196036 -1.9439975 2.069922 1.5109768 3.6386807 3.6850574 2.4877896 -7.1129994 0.34854877 4.674857 11.601906 4.104273 -8.489693 -4.0949154 7.718852 -4.1949434 -1.4218646 -5.870326 3.7136266 -2.648876 4.7256484 -0.15551007 -5.0823874 3.2758088 4.4108315 5.5014825 12.465745 -1.3528681 -2.074131 0.66223407 5.775771 -19.318867 -0.26567158 -5.928197 -1.6479977 -5.154027 -3.6849787 -7.6510653 7.8940916 -5.449473 -0.99997854 -1.3881946 1.8099542 -2.6459494 -3.8825388 -4.128374 5.0430717 5.479909 18.457672 8.734933 -3.0678685 -8.918781 0.053178452 -2.0068867 -12.786526 -10.518068 -13.661163 -2.7400382 12.8254175 -7.697513 -2.245689 -4.680777 12.974538 5.122347 -0.75149953 2.2444563 20.992506 0.4838332 12.255197 -14.662631 0.4209484 -0.984622 4.041043 12.163851	Naloxegol is an organic heteropentacyclic compound that is naloxone in which the keto group is replaced by a PEG moiety. Used for treatment of opioid-induced constipation. It has a role as a mu-opioid receptor antagonist and a cathartic. It is an organic heteropentacyclic compound, a member of phenols, an aromatic ether, a tertiary alcohol and a polyether. It derives from a naloxone. It derives from a hydride of a morphinan.
13922191	-1.4376566 5.5330067 -1.2188315 0.87993026 0.27145964 -7.396224 -2.2996492 1.7504103 4.7603064 0.8364561 2.8778896 -4.6698003 -2.9618173 9.33242 -0.04145699 -1.4503027 4.193346 -1.4750123 -12.213846 6.483208 -5.2513547 -4.9156227 -3.969213 -1.6857598 -4.2918124 -0.45961294 -0.5338896 2.8893821 0.87427866 -5.0281916 -0.70150316 -0.6736757 3.4256623 5.5504665 5.7808046 0.9835729 2.2294238 3.1690376 -1.1815301 -2.7513707 -2.668958 3.094352 1.8111858 -2.4278224 -4.3704576 -0.6852485 1.2719612 1.9529148 0.074957415 2.9160316 5.3697243 -0.7598428 2.232814 1.8203874 1.1557279 0.50708586 -1.7294664 -2.3296728 -3.1839979 -1.2182105 2.0530503 0.09072681 0.88579416 2.299607 -3.0790498 0.25925186 0.9087063 3.689505 1.3879926 -1.8841398 -0.93858135 2.9974198 -2.8682275 1.4311606 -1.089929 -3.3494515 -3.3682935 5.914001 2.7192748 2.3657753 0.0045966953 -5.3615966 0.5077518 2.015685 0.17794387 -2.4646983 5.2998605 2.5330596 5.2672834 -3.3766897 -1.177449 -3.4727228 1.2120332 0.9340403 -1.4312062 0.42588225 3.3128858 -0.011547564 -2.9112918 -0.3155725 0.79356337 -0.4546519 -5.502343 -0.37168333 4.653768 2.2603407 2.406354 -0.24560803 -1.2755684 5.718977 -4.297405 -0.033676147 1.7559822 -2.3799255 6.523329 -3.5274467 -0.45450822 -0.37107015 4.1145363 4.4097495 4.3220506 -1.3389106 -9.012997 -3.0137362 4.4249935 -6.589157 7.4608893 4.736794 -0.19717127 5.9182677 2.4505978 0.61473346 -8.386032 6.0563283 12.518725 3.2377353 3.7980816 -0.3624692 6.1865716 7.077399 -0.25195837 0.77783036 3.9326696 4.018174 10.585197 -3.172062 -4.5058413 7.6166205 -4.541369 -0.071153596 4.6576204 -0.29282215 -8.59457 1.282884 -1.3967364 1.5247382 8.715503 4.2198215 5.0784397 -4.6659555 -3.0878522 -1.2154841 -6.8839393 -1.30264 0.2278602 -4.521928 14.486021 1.7045138 -5.9371614 -1.3143898 1.434982 1.3006772 6.681472 -2.5889242 1.7333336 -3.4214008 6.7360926 1.755105 0.049378008 3.675438 -1.047188 1.1040987 -4.455964 -0.39400184 4.2710915 -2.3974643 -3.330799 -0.18052855 2.372805 -2.0559824 8.563458 1.7276932 0.9316722 -1.7611871 -0.18850021 2.4282804 3.8584406 -2.0827453 -1.7846235 1.4528724 1.3218296 -2.2526445 1.8508874 4.595653 3.4395573 2.0556767 1.0124938 -3.5719054 3.516899 3.632172 1.306491 2.7701466 -0.8053295 1.6474743 2.5160904 3.4180431 -1.5707921 3.9578614 -1.4976404 -2.2826617 0.09133152 -8.895346 -2.982862 -0.53774786 -3.6694345 -4.7535663 -2.4859374 -0.8959729 2.5038557 -1.8029723 1.6971251 5.3663287 1.8238099 1.6743673 -3.1985254 -0.747998 2.510198 2.117042 -3.0996943 -3.4077637 0.86966026 -4.48486 -5.360257 1.8717253 1.0802994 -1.3135599 3.8147998 -0.6459997 -3.6551175 -1.5129967 4.6590147 3.7699964 1.032491 1.8417827 -0.24266836 4.515571 0.8676718 -6.3685617 -2.2810574 -0.25506818 -4.0764637 -1.6079491 -2.9842165 2.8998737 -3.0599153 -3.8967254 1.2017311 0.24231306 1.4191386 -1.5333095 2.9420981 0.5390628 -0.15386587 2.5283349 9.341483 3.5032825 2.3731341 -0.67466027 0.18773073 0.1505076 -2.8316686 -3.4854157 -2.8613858 2.644821 4.037573 -4.0759025 -4.680275 -2.6724427 4.7459283 2.845732 1.251285 -2.1443267 11.31925 -1.9348651 1.1350547 -6.696297 -0.062562324 -0.3017062 2.932044 3.5100665	2',2'-difluoro-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside that is uridine in which the hydroxy group at position 2' has been replaced by two fluoro substituents. It is a metabolite of the drug gemcitabine. It has a role as a marine xenobiotic metabolite. It is a pyrimidine 2'-deoxyribonucleoside and an organofluorine compound.
9570252	-0.24756637 3.1874309 -7.899207 -0.85620064 0.24290666 -4.036227 -7.48539 -0.1681955 -6.9670496 8.000258 3.2698953 -9.937906 1.3054966 -3.477387 0.17928666 -2.9050531 2.8018565 -3.6312704 -11.371319 1.8323804 0.8291285 0.87774605 -0.9577567 -2.2012324 -1.0184913 0.16297272 -1.4558595 4.387047 -4.7176423 -7.07769 -1.4140074 1.7346117 0.27556092 4.310224 2.444505 -2.246623 -6.212894 1.9743422 3.1005192 2.1426873 -3.9022114 3.0935996 -5.4501343 0.6360071 -5.1236453 -2.0697644 -1.5218474 -2.8245866 -3.8528297 2.529761 0.5458947 -1.1324071 0.31786275 0.5906776 2.9647338 0.8943399 -3.9702387 -1.2650378 -3.7821367 -3.9376109 4.246953 -2.8103418 3.6801984 2.3292396 -3.392859 3.5159712 3.6377358 4.2358127 -3.0334377 1.785647 5.094536 3.2665582 -9.626495 -0.3386541 -2.6097329 -2.4683433 -2.763524 -0.7577645 3.2441092 8.346665 -4.0806327 -3.9288182 -8.609463 8.134504 1.1518306 -2.745985 0.47977307 0.72613174 3.9133914 0.6261547 -1.9951888 1.2041152 -4.13663 2.7148602 -1.6865516 -0.8380052 -0.4267259 -5.579447 0.9447731 1.6703525 3.9371994 0.5967139 -3.8991828 -0.9255157 4.1554594 -1.804496 4.5684576 -0.8890838 -0.9920841 2.4769235 -3.7191217 3.7145724 -4.4220514 0.4919682 5.95473 -3.6773534 4.1420574 0.7515935 -0.800257 3.9301805 0.704572 -3.376872 0.53210783 0.7748085 -0.5731156 -1.6932291 4.9755077 6.857645 1.7326772 3.328564 4.7369633 -2.342167 -0.5176787 5.1640577 -1.1206257 -5.783796 -2.616451 -0.23514062 5.166318 0.9015554 -1.4630048 -3.5253763 1.4051205 0.39941984 5.7355742 -3.3370616 -3.7222416 5.951396 -7.885607 0.105979756 1.5554663 -0.14845471 0.7662134 -0.26085728 1.0202464 0.6988018 4.173621 4.1623964 3.394514 -1.475127 -4.6606617 -1.6155796 -0.551509 -1.8595221 4.508894 -2.4635346 6.7632422 3.5055382 -0.747581 -4.283682 -3.6451492 3.4544635 2.3881328 1.512389 1.368557 -1.8755988 4.734641 3.5820115 -4.1833196 -7.339768 1.8806102 -2.2613175 -2.6498308 -4.530972 3.6728675 2.059969 -3.3525689 -2.1682687 4.2199745 2.34169 9.05958 4.023741 1.0013661 0.42397028 -6.7376614 2.9957256 3.529256 0.16007206 3.0034578 -1.1497481 -2.9526849 -6.3316126 0.024622262 2.6866179 1.0566553 -1.9215939 2.3566103 1.4012654 4.5883517 2.307703 -2.6268308 5.3878717 2.620483 -2.372937 3.0683968 3.1009133 0.5451954 1.7235159 1.5767524 0.5321214 0.3230953 -4.6087327 -0.64518166 0.14973736 -6.744211 4.4245434 -0.9897907 -6.7197056 -4.3001823 2.494124 -2.0985816 1.0791245 -4.470849 -0.3652841 -0.5230384 5.7597823 1.6076598 -2.1995068 0.63284326 -3.181878 3.3609517 -0.7177465 -0.48346996 1.3043565 -2.9620557 -3.019215 2.8171582 -0.5486798 2.3900907 4.1757655 2.7912304 -0.18332715 -1.5441326 5.9569964 0.5621972 6.7474084 1.7351638 -5.2770534 1.10327 -2.4405553 1.4501659 -4.5427675 -2.093896 -3.11968 0.9194075 1.1524208 0.28326893 7.2448077 1.1263057 1.3665875 -7.5614843 -0.6103247 2.6105535 3.079468 -0.66000855 -2.417287 1.1326486 2.804926 1.1685545 1.224482 -3.3099513 -4.736724 -0.25766313 -2.8495705 3.3659582 -3.327792 3.0771532 0.09725415 -1.3600516 -1.6268955 2.3180487 -4.198765 0.88482827 -0.5867569 0.9449757 -3.6274357 2.1925323 3.836618 2.9852183 3.5124605	Mitoguazone hydrochloride is a hydrochloride obtained by combining mitoguazone with two molar equivalents of hydrochloric acid. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It contains a mitoguazone(2+).
5281673	-4.05832 3.78748 -0.72260535 -3.052832 0.43182123 -16.089533 -3.1662169 2.273097 6.521518 1.4790444 7.9779887 -11.328217 -4.764731 17.170021 11.277168 1.0185082 10.051992 -3.8807454 -23.269299 9.5039625 -6.374445 -14.735772 -2.7419949 -7.119101 -0.45101917 0.32433146 -0.36162013 10.431667 -1.9946052 -3.7779288 0.3433209 -0.9533627 6.14922 7.2593107 8.376641 3.8470082 -1.8203524 5.680002 2.449891 -3.0398808 -5.2638526 1.9061933 -3.3072743 -8.564033 3.5103252 -1.5352162 8.299943 -2.3845198 4.3360834 17.772516 7.9919763 -0.9750899 6.119285 4.278962 4.037796 4.7090015 -9.962081 0.035308015 -3.8043993 -2.0763898 -2.6667278 -6.3463936 -1.6529778 2.916328 -2.8301556 -2.2319086 3.1552978 5.135463 -2.8582852 2.8915448 5.3959613 -1.6279173 -4.9284034 2.8288994 -3.1839468 -8.996497 -13.715146 16.962025 9.293221 9.132901 -2.928638 -7.8159065 -2.3010652 1.0768156 3.759909 -1.6218326 1.7521666 -2.6010602 13.643568 -6.446888 -2.37079 -8.015005 -1.4803104 0.18722178 2.1519585 -0.16988733 5.060074 2.154991 -4.6153693 -0.6639029 4.6225457 -10.58588 -13.436757 -1.7629801 10.732787 3.5813844 -1.3468155 -3.2651656 3.176515 -2.2889268 -8.90873 1.677639 -0.25387985 -0.21366103 13.514444 -8.971814 -1.3223389 -1.5326952 7.4543786 11.617497 9.169093 2.1164336 -10.124142 -5.3238106 10.494376 -13.8504505 11.1583185 8.04622 -12.943144 4.8030963 1.4313159 2.7555254 -13.356724 4.9662204 20.757362 8.916481 -0.05636865 -6.3692822 10.111952 14.546911 -7.330781 -3.4496295 -1.8077214 7.599776 18.481007 -8.790513 -4.6845784 5.498042 -11.402074 0.5164707 12.669959 -1.594749 -19.770712 4.776097 -6.140657 6.0477757 14.070776 4.421119 5.4715185 -11.088305 -9.213002 2.2812686 -3.6573327 -4.4636636 12.890873 -4.2785816 22.527523 7.7566705 -4.712239 -5.759975 3.0781531 7.9332657 9.586176 -3.8425522 0.04042311 0.41695273 7.837033 4.831004 -4.8256783 4.7253847 -1.0757813 -2.7555566 -14.84383 -4.4154234 4.230207 -5.43782 -4.9174643 1.6620021 0.2482251 1.839097 8.103699 1.6705102 2.3876188 4.2429504 -7.7469378 1.6685257 4.819425 -2.5556357 -2.1174102 -2.8870049 2.6152043 -9.156314 5.290973 8.044539 -0.86617315 -1.7468919 -3.4085295 -1.9253017 4.100013 4.1892576 -1.7974982 5.4828978 -3.7523637 -2.1033301 2.1419976 3.5820804 -1.0701345 5.7396107 -0.76133204 -6.951783 0.6255757 -9.11317 -4.8949103 1.2896816 -7.1379037 -6.4369106 5.0409107 -2.7052076 4.514147 -5.782691 5.195167 9.852494 4.350726 -1.1062268 -7.1170564 -0.84691614 1.5083718 1.038686 -5.3055277 -6.258615 -0.67888254 -7.881139 -7.150408 -0.31085977 7.232055 -0.3420182 4.259071 -3.371573 -2.538623 0.11668615 2.4540358 8.117549 0.69789356 4.341917 -1.2948478 2.2315612 2.9734719 -12.764311 0.2366372 -4.37374 -3.3786008 -7.7925034 -4.9215527 5.1853895 -8.202073 -0.44963086 2.916026 1.850462 4.5314484 5.7411866 5.9560013 -3.7810898 -0.9207816 13.530239 14.772464 3.964455 4.9256887 3.0673456 5.280885 0.2737723 -9.972013 -8.516241 -4.6289268 6.456335 10.179442 -9.823066 0.6713896 -1.9329917 13.293148 4.697365 1.0261123 -1.8362961 13.733657 -2.497932 3.2709372 -10.28708 2.8261387 -5.376613 5.5129786 4.265722	Myricitrin is a glycosyloxyflavone that consists of myricetin attached to a alpha-L-rhamnopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Myrica cerifera, it exhibits anti-allergic activity. It has a role as an anti-allergic agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor, an EC 2.7.11.13 (protein kinase C) inhibitor and a plant metabolite. It is a pentahydroxyflavone, a glycosyloxyflavone, an alpha-L-rhamnoside and a monosaccharide derivative. It derives from a myricetin. It is a conjugate acid of a myricitrin(1-).
442986	8.866847 8.674106 2.0204763 -5.60429 -7.605172 -9.253231 -7.0172586 -4.0264006 5.5617228 9.760608 11.29407 -6.431256 -6.2313385 13.887151 3.241475 1.9371755 20.828611 -2.5761554 -15.022604 8.559535 -3.0237284 -16.754782 -13.242723 2.4313185 -11.7261095 0.6243697 -0.56366634 16.63658 -0.6816768 -7.4303694 3.4986713 0.46309483 -2.3578126 9.033864 16.036135 -2.5856824 -2.0165682 11.676348 -7.71553 -2.4914825 -10.849711 6.2604375 17.258022 -3.1686406 -0.28116167 -1.7670424 0.9795553 -0.9477777 -4.383778 4.3612924 8.200779 -9.134997 5.3471165 -3.3841035 2.782565 15.613398 -6.311749 14.425182 -4.0278244 -1.5580598 13.196652 -10.365278 -5.0301976 22.777025 -6.2420683 -6.7818727 3.4156682 6.283623 1.5349884 -5.3947487 -11.187524 1.2201471 -10.818059 1.0154157 7.9208198 -3.3713608 -1.4815493 16.454082 5.571778 7.8848248 -5.5306516 -2.0561743 -1.0768794 14.626207 2.242088 -12.979882 8.5601635 -6.144027 16.64983 -6.5046988 7.14874 -1.295604 -7.619788 1.7820728 -6.3303566 9.329314 -2.162135 5.783965 -7.607353 -1.5000114 5.384638 -12.077378 -13.194671 1.9881792 15.044002 7.122896 -6.146568 -10.968933 -9.005217 13.079585 -8.822725 7.7120395 9.966521 -1.6685252 18.865295 -9.95224 -2.4988868 -0.7675404 8.3080635 9.976358 0.30847022 5.6441555 -7.8548117 1.1810608 11.774225 -16.263302 11.60875 6.63395 -6.629266 11.452279 -2.3543978 2.6267328 -16.063023 6.534012 18.112988 5.4038267 8.1524315 2.7307067 13.6650095 9.873072 -5.489221 -0.8403202 0.4486867 1.6594831 1.623455 -6.277157 -12.152107 10.11403 -5.6734343 -1.3495778 -4.9636817 1.7294518 -8.434965 4.6314616 5.423892 2.5242352 7.403221 6.4127593 9.437725 -5.681976 -9.667903 0.2483365 -9.202273 -3.0515392 -15.130399 -2.0215018 21.702377 3.6533725 -11.083337 -7.1170096 0.2988417 9.225391 4.178118 -2.553144 -6.139425 -1.3874382 -0.37855944 10.606844 -3.759758 5.004397 -9.424326 3.9871552 -13.334892 0.9708234 6.100243 -1.8440121 -6.065208 2.3439672 2.0977218 2.6096578 11.488174 4.739457 3.2799883 -7.743326 8.000166 3.9890943 11.61943 -2.430522 3.6022174 8.082976 7.2994585 4.3566275 5.0939064 11.181685 9.960632 4.864345 8.342295 0.09180226 4.8088264 10.998538 3.9545505 -4.0031633 -8.7766075 -11.28862 3.768716 3.1928532 1.611846 -3.1430788 -0.86194307 4.469896 7.074941 -9.111237 -1.3606726 -1.7111994 0.9210869 -12.290813 -6.3704076 1.5579164 2.7450886 9.361033 -0.45772997 -2.815046 5.225386 1.1884102 0.19721292 3.0897956 1.3721569 2.5486307 -7.1972294 -12.545161 -5.279597 -2.7655182 -9.705014 3.3359776 -6.663782 -4.5646377 -6.066826 6.206156 -5.8593035 -8.52615 4.61961 1.1390734 -3.014621 6.27937 0.52982265 11.501709 4.1304793 -5.0718884 3.3294225 3.796735 -13.443416 0.7303726 -5.950166 -1.1468583 -5.5468044 -8.55946 3.1314225 -2.3134956 7.2298994 -3.9794788 1.9803704 -5.508878 -8.3399 11.215627 11.5020485 0.098815545 -4.6192245 1.4702705 -7.3517747 -7.2334347 -15.022895 -5.256813 -2.3118734 3.2128022 -1.4913418 -10.627604 -16.873016 -0.41088527 13.7548275 7.176361 5.3139577 -8.570616 24.195417 2.8559935 -7.138321 -18.973671 3.0926006 -5.072692 6.8819594 10.830849	Veracevine is a cyclic hemiketal that is cevane that has an oxygen bridge from the 4alpha to the 9 position and is substituted by hydroxy groups at the 3beta, 4beta, 12, 14, 16beta, 17, and 20 positions. It has a role as an insecticide. It is a cyclic hemiketal, an alkaloid, a heptol, a tertiary amino compound, a tertiary alcohol and a secondary alcohol. It derives from a hydride of a cevane.
25245794	2.268054 11.583379 -0.9083773 -4.6012855 2.088805 -19.292225 -4.1923037 2.5167146 4.5285425 8.746039 5.2476387 -10.329226 -7.568701 3.6543605 2.8148456 -7.1962876 3.913791 -7.8277826 -24.722672 8.034391 -6.0937924 -14.032934 -11.909359 -0.47381932 -9.334416 4.7197146 -0.9358877 5.7976193 -0.5995205 -8.71193 1.255965 -1.0587466 0.44384858 9.155934 17.126373 -4.365183 -7.79971 9.661288 0.8284694 0.14847466 -13.788399 3.3110304 -3.9147274 -4.006182 -7.339706 0.52161336 -2.9039412 2.9204545 -6.1118317 13.214246 8.79915 -5.6116586 7.3664103 0.7072147 12.722422 3.3848822 -5.0039086 4.8969193 -10.252931 -5.130451 8.533843 -6.9096165 3.4072654 8.1501465 -5.3437247 3.779946 5.926588 7.382502 -2.3798301 -4.625447 1.167262 5.423462 -16.04742 1.7687024 -1.2958776 -4.132688 -11.522697 6.883459 0.36162835 9.074864 -8.677822 -7.7700586 -9.427157 6.077989 2.6341052 -3.8631492 9.377099 3.0887504 7.978582 -0.12680824 -1.9010355 0.7659106 -4.200123 0.5792663 -6.015973 -1.2984275 7.064838 -0.045685828 1.4294626 -1.8062336 12.955822 -0.6208487 -12.53462 -0.22882733 8.863406 -0.76331276 3.7392516 -3.009398 0.34894645 4.983334 -8.983303 5.3062954 2.9777837 1.2432274 18.848576 -6.7268896 3.544793 -0.1278958 8.26841 7.4865522 9.211315 -0.278071 -12.953295 0.36367664 2.1317868 -16.053493 14.143982 8.852871 -5.5574036 6.80313 4.513297 2.0030282 -7.64863 13.174683 17.022356 2.5111952 6.9761834 -1.7572101 16.381382 8.944455 -2.465403 -3.361802 2.429551 1.4071231 15.041263 -7.016964 -5.814285 15.82584 -13.491657 0.6323217 7.579456 6.1573057 -8.907065 -0.9140606 0.20030992 5.7112355 18.303831 9.878186 13.138698 -4.936648 -12.52032 1.1398355 -5.134839 -2.8313472 5.7392197 -5.381359 24.605976 5.6352124 -12.449259 -3.3746777 4.468533 12.424122 6.355549 -1.9090486 -1.9118388 -3.1087863 9.573971 8.255808 -0.7727044 -7.069168 -9.834743 1.2076467 -10.343902 -4.573789 2.5184484 -3.9160979 0.84343797 -5.7312574 7.402434 0.60026073 10.206546 10.472385 0.85242486 5.0405693 -4.2618384 4.3173375 6.6781387 0.13761814 0.9206943 1.4719815 -3.0882018 -4.8646936 5.1427383 14.355682 5.019907 -1.3219632 2.3332279 7.1854024 6.3424735 12.370227 0.13207677 0.39229965 -6.0884175 -6.246764 -2.8287966 5.0662274 0.122382626 4.125202 7.4214683 -1.1543735 -2.5333345 -8.880881 -0.7085859 7.9720917 -4.4869976 -8.323809 -8.656844 -4.4302006 -0.9703293 4.1751013 -3.2232432 2.2505927 -2.713303 2.4892864 -0.78762186 3.4000685 11.278822 -4.2814956 -5.236953 -5.978011 0.7474933 3.2794733 -3.2216327 -0.053097203 5.0996885 -2.9843893 -1.3877504 -2.0390291 2.4360971 -3.261777 4.236336 -2.2298028 -7.096064 12.275122 7.667348 12.91871 -0.3744116 -13.449089 -1.1453764 3.2419443 -5.3634343 -4.962863 2.0105782 -2.473085 7.442805 -2.1012917 3.297769 7.397877 6.4114356 -2.1930547 -3.5209575 2.7422812 3.6083267 -2.2013087 9.684692 7.9184794 1.9220726 -4.306417 3.742419 5.880501 4.568992 -9.494824 -1.1606944 -1.8170711 7.845312 -10.2605505 -4.016517 -4.371822 5.1187506 -0.7795968 5.8942375 -7.3316455 12.146562 -0.78176844 0.39167568 -14.134178 -1.3879985 -0.29011506 8.945898 7.3342905	O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate zwitterion is zwitterionic form of O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate arising from transfer of two protons from the phosphate to the guanidino groups; major species at pH 7.3. It is a tautomer of an O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate.
750	-0.12607889 1.0674906 -0.7612914 -0.7275647 0.53673905 -1.8345352 -0.36512753 1.0264652 -0.5744164 0.40605325 -0.19167446 -1.5326982 -0.33608186 -0.50403166 -0.9179984 -0.51031315 0.7482796 -0.43529192 -2.3619647 1.3102297 -0.6001932 -1.5626352 -0.9280002 -1.6483955 -0.13102134 0.5372448 0.019327827 0.89803135 -0.61821425 -1.621521 -0.26311648 -0.4151343 0.84506524 1.9410006 0.8036765 1.2601047 -0.7970156 1.8512466 0.4612618 1.7586025 -1.112659 0.5699263 -0.056269065 -0.05635558 -2.1763997 0.35169458 -0.15894 0.6334369 -0.25850815 1.3080665 0.07869793 0.43768093 0.20366997 1.367912 -0.0022927225 0.14589527 1.0688365 -0.26076752 0.00035834312 -1.5425639 -0.21464872 -0.8232508 1.9212476 1.4019873 -1.5626091 0.5675835 0.7258058 0.7261106 -0.09829946 0.5118488 0.90373015 1.2879825 -1.4817162 -0.2032421 -0.41510713 -0.6454439 -0.870497 0.76090753 0.5203333 1.5203179 -1.2719437 -1.2111335 -0.7263829 1.6944922 0.89063674 -0.7878311 -0.53287613 1.1669694 1.3509821 -0.32629412 -0.9232794 0.4060048 -0.49856234 1.2640126 -0.46774477 0.19330315 -0.046104074 -0.8404686 -0.26794788 0.2716023 0.7228914 -0.05152136 -0.90863025 -0.66995215 -0.40087092 -0.23067972 -0.525041 -0.12339676 -0.04446452 1.1146687 -0.7617961 -0.24752118 -1.1397297 -0.33104786 0.6245123 -0.96028984 0.95035744 0.9713479 0.045833915 1.2890013 0.34231022 0.28393364 -1.5805652 -0.31656006 0.007924549 -0.95609677 1.6232183 1.3385733 -0.47952095 0.49211383 1.4424087 -0.03469023 -0.82761645 1.1533492 1.5263226 0.2036861 -0.3477581 0.5977398 3.413586 0.6320875 -0.2611928 -0.31743926 0.040434375 1.163453 1.9251814 -2.4358191 -1.779839 2.2739213 -1.668702 0.7039717 1.0083337 0.088851795 -0.90828466 0.29178578 -0.47757828 0.9224359 2.6558082 1.3495964 1.7290714 -0.53422445 -2.2350774 -0.15768972 -1.0933903 -1.078326 0.073220715 -1.5607837 3.079332 1.0466552 -0.80206215 0.23476073 0.1276758 0.54909015 1.518722 -0.050343335 0.23184885 -0.4037128 2.488165 1.550043 -1.5687386 -1.588879 1.100889 -0.9739863 -1.4184681 0.009644486 2.0704331 1.1561853 -0.6446023 -0.3080455 0.5247635 0.7588786 2.6775942 1.1678311 0.56984025 -0.7338067 -0.95761675 0.7651295 1.0277318 1.0947949 0.78820586 -0.8273413 -1.7861669 -0.63574773 0.49602094 1.444519 -0.41819453 -0.32396793 0.71540993 0.57165664 0.56796014 0.9924215 0.23599407 0.6752194 -0.038359303 -0.96072733 1.515891 0.23064628 -1.6582345 -1.0994928 0.945688 0.181653 -0.22813779 0.93130624 -1.2323226 1.6968794 -2.23743 -0.42042977 -1.0285895 0.8585296 -1.1286951 0.43922064 0.041854322 0.65383005 -1.5910994 -0.44392943 -0.01527244 1.2645459 1.7518758 0.21962906 -0.8754327 -0.24038716 0.27720487 0.4566749 -0.5368358 0.8849044 0.68810904 -1.7240074 0.25151744 0.08255161 -0.78827643 -0.26968628 1.8828331 0.22579663 -1.1867093 0.305453 -0.042000726 -0.18926245 1.3335568 -1.6270305 0.3101479 -0.8132403 0.22061111 -1.5187722 -0.114124104 -0.18429789 0.47867042 -0.12301719 1.5137427 -0.11189999 0.7753612 -0.66270876 -1.0414348 1.2203295 1.4620949 0.8667736 1.0991836 0.40240356 -0.9335278 -0.79774326 -0.98433506 -0.0337736 -1.0465534 -0.6166437 0.8595209 -0.6707566 0.83400226 -1.1974413 0.43396083 0.5913139 0.8217727 -0.8263489 2.5952735 -1.395876 1.5724933 -0.58138514 -0.33847076 -2.2631798 0.072303906 -0.20342362 1.234241 1.4706877	Glycine is the simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain. It has a role as a nutraceutical, a hepatoprotective agent, an EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor, a NMDA receptor agonist, a micronutrient, a fundamental metabolite and a neurotransmitter. It is an alpha-amino acid, a serine family amino acid and a proteinogenic amino acid. It is a conjugate base of a glycinium. It is a conjugate acid of a glycinate. It is a tautomer of a glycine zwitterion.
52925008	6.8614306 12.8931875 4.1274166 -12.804917 6.056162 -10.553513 -6.90368 11.423478 -10.660969 8.645672 14.98801 -15.150157 3.2665322 -4.0191984 -2.9433613 -7.436599 0.07972501 12.896672 -21.747923 0.78593063 -10.296812 -6.2515407 -0.83989555 -25.203966 -7.8894134 14.482498 -0.4204013 20.386124 -12.723344 -11.18897 2.0144424 -8.608604 -3.573954 11.772988 18.382883 11.595075 -8.598816 28.845541 -4.7317705 10.944165 -4.356325 -18.02311 -3.980643 -7.11917 -21.945293 0.7866984 -3.069357 6.031017 -1.813871 12.145653 16.093292 7.3766046 12.565834 10.806471 9.836479 -16.423883 2.142795 -3.11237 -1.1902941 -9.853343 -3.8092616 -21.089214 4.2967386 27.382246 11.21295 1.7357522 0.19863014 -4.3747044 9.982196 -4.921135 1.0222347 -2.0720527 -11.506125 12.511477 -4.3322053 4.117052 -5.1005983 15.488965 4.796265 4.7381945 -13.540605 -2.6473281 1.3881338 14.485444 2.903171 -0.7726655 7.8885694 7.1131234 27.790154 -14.299943 3.847371 11.59317 13.33097 -4.1574273 -2.604643 -2.8914661 5.4208975 -2.7567937 13.503321 15.572757 12.969204 11.040539 -10.624085 -2.0739374 -18.538458 9.525218 5.7572527 0.55814135 8.470184 21.558945 -11.786677 8.941515 -19.496937 -3.3828871 4.3592315 0.15477246 -7.271594 7.2754955 13.296191 19.004034 26.122396 6.665495 -14.564432 -0.3101427 10.950366 -34.961376 19.585726 24.557848 0.7963062 17.835072 24.710373 -15.542871 -9.376245 12.000277 17.739384 -5.5253687 9.865121 6.2709227 28.272383 3.483118 -12.834282 1.8541222 0.96691716 9.72158 23.978155 -32.029102 -10.114655 27.413805 -20.597488 3.0396066 7.908997 1.5098802 -15.040144 4.9204445 -11.775928 9.744443 12.806882 24.265171 32.09581 -3.8086114 -21.67146 4.540835 -14.628595 -14.19962 17.893541 0.9819896 13.673619 19.450432 -11.252339 15.067185 10.658321 18.324335 -1.5271099 0.58691674 -5.041048 -2.6533062 30.600637 9.369972 -22.616549 -24.242636 1.3334264 3.7404683 -9.262079 0.590819 16.186617 10.187049 -2.2493906 -0.06020755 11.212998 16.041922 5.396464 27.491203 -3.9480538 -2.348949 -0.98290205 5.016045 3.4456637 12.880284 8.977492 3.9550982 -15.436412 -2.1911666 8.586392 7.57777 6.8612976 -13.037027 0.43164712 -1.2213696 0.33886486 2.7257342 -10.393097 -2.0554423 10.271943 -19.444712 -0.22991554 -1.4711269 -10.94714 -3.4373224 19.663776 -6.712884 -8.1567545 12.548908 -11.268357 10.223284 -38.007565 3.35977 -13.283349 -0.8983654 -11.672597 13.33993 2.846122 6.4255853 -10.918557 -10.2934675 2.1288023 2.0777187 26.287815 -0.80831504 -10.866779 -0.48719016 -0.91164386 -4.394294 7.435524 -6.1315546 7.8894196 6.6599226 3.6628354 -5.0080047 -6.5604496 18.224844 12.924802 -1.7175964 -0.5331507 2.4886708 4.2884855 -5.7309847 12.444057 -18.981611 -14.107984 -8.448773 5.1661167 -11.187988 -1.6901895 -10.086631 15.650989 -1.6359951 3.9866607 -11.928341 15.229199 -7.610871 -11.259984 -5.5730677 4.569471 0.74085104 4.486616 27.144201 -8.210568 -12.63917 15.388192 -7.219492 -7.9084263 -3.2741592 -9.575776 -5.0577884 18.93896 7.627542 4.8187404 -5.6470294 12.881321 10.475337 15.038191 3.6364372 13.093078 -2.0768976 10.957936 -13.456097 7.7540236 1.3326852 6.377602 11.310288	1-eicosyl-2-linolenyl-sn-glycero-3-phosphoethanolamine is a 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as eicosyl and linolenyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid.
40821	-1.7323654 8.733323 -4.483017 -3.6401074 0.47819752 -9.644296 -10.646897 4.4259634 -4.920946 2.3164415 6.5256743 -8.172331 1.3232416 11.954064 5.944805 -1.8630643 5.330714 2.9210262 -10.037048 6.9977026 -6.863664 -1.2406709 -0.5644748 -8.770873 1.8347596 -1.5927525 -2.279912 9.476768 -3.2779088 -5.7593164 -2.2655113 -0.9275134 4.601543 4.452592 -0.63882434 6.7199006 4.627511 1.6232513 -0.23763773 0.094882116 -4.9189425 3.6407244 5.12932 -6.479169 -2.041857 -3.6320963 11.619545 -6.00605 -1.1660217 3.1624658 9.256123 0.11627878 2.9260046 4.109582 -5.1126714 -0.17780715 -6.030398 -7.1249113 -6.183962 -0.4306897 -1.5641644 -1.1762543 -2.6069052 1.7451701 -1.3265324 3.4187963 -1.7847489 1.5959356 -3.4471989 5.6201744 2.5686748 3.7014492 -0.55485463 -0.7592915 -1.2645532 -3.4990628 -5.6149845 10.263889 10.698134 10.707507 3.7811718 -5.3211684 2.3078532 2.1753213 -2.1786637 -3.211135 1.4860525 -4.5643535 12.805437 -4.8813977 -1.1235149 -10.749721 -1.9999022 0.69798654 1.5022808 3.0730557 -1.3736717 -1.5032231 -10.122997 0.78924525 -4.112883 -7.677509 -7.7684736 -2.837965 6.8017025 1.183172 -1.3666656 -5.8011537 0.65024376 1.9648228 -2.1656363 -5.714769 -3.8891888 -3.49457 9.803283 -5.784355 4.1223254 1.33523 2.5831585 8.632112 1.9238527 -1.1375308 -7.0895295 -1.3508351 11.966238 -7.27505 6.4255095 8.030305 0.011931755 1.6702442 6.7718554 2.1565144 -12.497471 0.9327067 10.701674 6.5804024 -3.4290185 -6.576848 1.7370211 8.1937 -3.939849 -0.734027 -0.5342767 5.995217 11.961688 -8.377834 -4.1032753 1.4740385 -7.0893188 3.0089796 12.779399 -9.672988 -16.76529 3.3659468 -2.8783195 -0.8246964 5.3178205 -0.21259944 -0.60842144 -10.515744 -0.792734 -1.8289416 -7.412012 -3.1874373 6.1444163 -5.630789 13.747222 3.8455741 -3.2554135 -5.2412534 -2.2448387 -3.2633667 9.679887 -1.6791358 4.761681 -4.4149604 4.258562 0.74331224 -6.8425164 3.0598328 11.469679 -1.50089 -8.675244 -2.710044 5.815486 -0.4546554 -10.000633 5.495003 -3.860753 0.88164353 9.929147 -3.879727 1.0703052 -3.4157026 -9.895822 -3.682238 5.46713 -1.7717881 -1.7998065 -1.098349 3.98208 -12.710385 1.8793812 3.0611415 0.9506859 3.1564343 1.8854669 -5.286989 8.8803005 3.9549499 -1.2187096 11.318419 2.3435225 3.4894772 8.816493 1.1384699 -2.9885938 3.412757 -1.1370146 -5.0097036 4.7478175 -12.4655695 -9.315383 -5.0484395 -10.094959 0.51006514 9.487712 -4.1021824 2.4107757 -6.137986 3.5786052 12.199497 4.8581953 -3.1066232 -3.7371926 -0.3200605 -4.0521655 1.5054221 2.067594 -2.0465074 -1.4815967 -10.888963 -8.4419155 2.1767745 -2.289646 -5.866215 6.861796 0.71435386 -6.683555 3.0511434 3.7210932 9.941775 7.745231 -2.238413 -6.3811545 -0.35109347 5.8798223 -5.6593814 1.7395787 -9.923862 -2.5029767 -3.6189435 -9.536596 5.021658 -12.67159 -3.7967029 -2.329593 0.96540576 1.0062407 6.950903 4.0643325 -2.0396357 0.9488853 15.116133 14.089012 -6.8029094 4.730708 6.1532364 -2.4824786 -3.172666 -11.6930685 -10.376982 -6.5367002 9.703324 4.851495 -5.6204834 4.3657756 -1.6345345 6.866112 0.42055693 1.4327208 1.3910812 9.046243 -4.238675 2.864192 -6.6780076 3.234215 -0.062429704 1.1801679 7.296063	Fendosal is a benzoindole that is 4,5-dihydro-3H-benzo[e]indole in which the nitrogen is substituted by a 3-carboxy-4-hydroxyphenyl group. A non-narcotic analgesic and non-steroidal anti-inflammatory drug, it has greater analgesic and inflammatory responses than aspirin but with less gastrointestinal toxicity. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a member of pyrroles, a benzoindole and a monohydroxybenzoic acid.
71464547	2.091935 3.627152 2.118887 -7.199071 2.5626225 -6.677437 -3.4093328 3.9694834 -6.497916 4.4213786 7.8427224 -8.35416 2.550411 0.97565687 -0.8278942 -5.156777 -1.0991981 4.4985957 -12.550613 0.84551454 -4.504909 -5.842068 0.5155709 -10.512161 -3.9742281 7.3012543 0.45246217 11.864593 -4.9995127 -8.90153 -0.4281955 -7.5428066 -2.4272525 5.182586 8.395762 7.163057 -4.150514 14.938067 -0.18576324 9.225704 -3.0892289 -8.025426 -2.1866596 -2.3763127 -12.024314 1.8386408 0.32491192 1.2847627 -0.8205526 4.3255806 8.548554 2.568749 8.1284275 3.5108812 6.424413 -7.0114064 2.278786 -1.0941283 -0.865017 -4.475815 -0.203789 -10.482638 1.9226286 11.400536 3.2109103 2.6040561 1.3228103 -1.1125376 5.317305 -5.4909463 0.68165326 1.0202242 -6.765197 5.145805 -2.084021 1.8692822 -4.994636 5.2812195 2.4460044 4.3711743 -5.8995423 -1.1655927 -0.7536829 7.6034575 2.5428138 -1.3923417 2.8394122 3.5794442 10.711666 -4.7410464 -0.19634183 5.221534 6.926402 -1.1730851 -1.9367312 0.85337424 3.146966 0.71238977 4.4069905 5.108936 4.947026 2.3880093 -3.9114408 -1.6565063 -11.481921 4.076788 -0.06946288 -2.8652625 4.8616734 10.337159 -6.890494 2.6153593 -11.518508 -2.229692 2.127281 4.3011036 -1.3964621 5.2162366 5.6163664 8.003675 12.97681 0.5110768 -3.3026853 -0.3821564 3.7316563 -19.816439 10.508637 14.884221 -0.53803897 8.284478 11.528568 -7.676262 -5.3457046 3.6216078 6.647043 -0.9217129 3.6141074 1.6415571 15.501261 1.5423452 -7.102831 1.7880577 0.64039373 4.899918 12.175799 -15.371599 -2.227934 9.969296 -8.412405 0.5281024 2.11491 -0.7759731 -12.44161 2.4945972 -4.3930087 4.2649655 4.271145 9.741671 16.254892 -1.8373369 -11.107855 6.4288626 -4.532851 -8.939892 7.7474647 -2.1109986 4.344575 11.467153 -4.049905 8.300457 5.648581 10.569624 -0.3660082 5.157972 -0.99209285 0.38324395 16.26481 4.9651027 -10.956294 -12.418985 3.6060627 1.9411775 -5.6469502 -2.5038462 7.671678 3.7369423 -7.7527857 2.8208275 4.21692 8.943194 6.811899 15.771729 -1.0532353 -2.5037844 -0.41408357 1.2382013 2.8532975 7.662795 5.120386 1.5327438 -6.642689 -0.68810695 3.2710629 1.9453502 3.43081 -4.7343326 2.208054 -0.7549054 3.3635898 2.0186396 -5.182003 0.15261954 3.7821229 -8.063214 0.37547433 -0.9652834 -5.247673 -1.9565461 9.429284 -3.0218744 -2.8684516 8.41938 -6.2309237 4.4398165 -17.47923 1.0495188 -5.6886616 0.78121156 -5.125749 5.5131216 5.220492 3.8772995 -5.3051925 -7.1856637 4.6796756 1.5282545 12.124962 -1.6890085 -6.303162 -0.8285379 -1.4834243 -0.33916432 3.1783311 -2.8711011 2.9364877 2.0926337 0.2675213 0.30718246 -4.360712 7.073612 6.320062 2.6414044 -1.431047 1.798776 1.6489763 -2.4000592 8.445692 -5.097157 -5.6926 -5.4055057 4.565861 -7.057013 -0.94700766 -5.2059474 7.161694 2.5958452 1.8889759 -6.076354 8.537902 -2.9664865 -6.328006 -2.7673135 4.6673427 6.057928 2.4052365 9.846367 -2.0943785 -3.0356252 4.8527274 -7.1408434 -6.1277122 0.5268853 -3.5025141 -0.780241 7.6597266 5.5012445 4.112999 -3.9323406 5.258303 3.426628 11.001265 4.5313478 6.3019576 -3.1133282 4.10743 -9.024368 2.0373783 3.5723448 4.7171087 5.4608083	O-palmitoleoylcarnitine is an O-acylcarnitine having palmitoleoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
1548972	-0.0014334843 11.077718 -4.1215825 -5.814329 -0.15581547 -11.279224 -10.3091545 4.1128087 -7.4456854 3.3064425 7.296988 -11.067651 -0.34101716 11.176035 2.6442966 -3.3698397 3.0008633 0.45987466 -14.714955 7.716652 -9.066308 -4.4966745 -0.6281755 -9.8988495 -3.2135532 -0.9259813 2.8879197 10.840984 -3.584683 -6.0917034 -0.53260267 -2.8064148 0.05860888 6.026444 4.368345 6.808046 4.821828 3.443942 -3.4019294 1.4111757 -2.8448591 2.0456214 1.8226013 -4.0501666 -7.088265 -2.339173 7.139343 -2.9135325 -0.07054858 4.039817 8.928069 3.5466535 3.9189925 3.9877863 -3.4212594 -1.6521876 -0.26995695 -4.1791186 -4.221479 -4.3212557 0.24042222 -4.6357775 2.2063825 5.8235683 -1.7368549 2.7327542 2.0053794 0.91217494 -1.2720168 1.0380747 1.4587268 4.9248295 -4.164157 0.7864728 -3.5447233 -1.2133527 -4.8731227 9.29206 8.492654 9.766173 0.055836417 -3.2088678 1.703237 2.7238808 -0.30687046 -5.9984174 1.0547266 -1.5970318 12.779075 -3.7425113 -3.5800889 -8.588395 1.2819593 -0.51931 1.1835117 5.339978 -1.6689531 0.115287974 -9.019045 2.226876 0.096873745 -4.6187954 -6.505659 -4.866563 2.1711962 2.0807161 -3.2596323 0.28058475 -0.20739654 2.9493022 -4.5855107 -6.407765 -7.995354 -4.6499386 5.628749 -5.290566 0.9396094 6.1159987 2.1104138 8.642961 4.3506904 -0.8556135 -6.5674057 1.1343527 7.168241 -8.137914 8.347378 11.320788 -3.4814315 0.7399647 10.227827 0.0695605 -10.381047 0.93270034 8.897667 0.1288652 -3.6509194 -4.314201 5.5868607 3.5465121 -3.1928108 0.45747137 -0.41003573 6.5652394 12.1737175 -12.373783 -3.1198754 3.1448157 -7.3422713 1.8617309 7.749067 -8.100638 -16.15945 5.6881537 -1.8396933 -1.744196 4.1048503 5.315477 4.12735 -8.044447 -3.6823006 0.9720919 -2.5874174 -6.2442803 5.4645066 -3.6912801 13.667627 3.5019913 -2.4531088 -1.4763155 -3.0211127 3.392504 7.940099 -0.8402571 2.1073909 -3.175249 8.777454 1.8906091 -8.069181 -4.6104674 9.759211 -0.63702035 -8.393675 -1.6157155 7.3587956 1.6350633 -9.837144 2.7461371 1.447036 4.816297 10.569905 2.5655475 -0.8805302 -5.583624 -2.6307278 -1.2744794 5.7355843 0.52333534 0.62537324 0.3718698 3.6212652 -6.4605007 0.67753613 2.1025689 1.9935163 1.6875613 0.7047717 -5.295691 10.920144 1.8101612 1.6394686 7.621958 2.8058116 1.7695966 5.190545 1.9872514 -2.7302747 0.5499433 -0.68841493 -5.0621157 1.5989504 -6.990316 -6.876498 -1.7266587 -12.471322 1.7194922 2.7448058 0.3236953 -0.160481 1.1800355 4.238234 10.966359 2.5088384 -4.724156 1.4142866 -2.5418284 -0.2369144 0.978667 -1.9118879 -4.6507783 -1.5466942 -4.6917963 -2.2640145 -0.4734452 3.9323611 -0.9918329 0.33242577 0.089005455 -7.9874578 2.584094 5.8745756 7.801776 4.7945514 1.0340735 -5.1129675 -3.231542 7.5793104 -3.1892161 -1.097225 -6.0789127 0.8741873 -4.8442855 -7.0071483 3.1015158 -5.992916 2.2166054 1.7060552 -1.0340358 2.6805384 2.327512 3.7240577 -2.6466217 -0.82440585 7.0702257 13.163451 -0.63600045 3.0724397 4.9850283 0.7675372 -2.9108655 -10.668491 -3.1143582 -3.674097 9.656903 6.202733 -1.034378 2.1881366 -0.77592456 6.048141 0.67523724 3.728531 2.433618 10.54674 -7.5622983 0.53141785 -8.6919365 0.23495705 2.819193 2.3281772 5.8207116	Fluvastatin is a racemate comprising equimolar amounts of (3R,5S)- and (3S,5R)-fluvastatin. An HMG-CoA reductase inhibitor, it is used (often as the corresponding sodium salt) to reduce triglycerides and LDL-cholesterol, and increase HDL-chloesterol, in the treatment of hyperlipidaemia. It has a role as an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor and an anticholesteremic drug. It is a racemate and a statin (synthetic). It contains a (3S,5R)-fluvastatin and a (3R,5S)-fluvastatin.
24778498	3.129765 7.3429394 3.0574458 -5.461551 0.7800153 -5.362005 -4.6472125 3.3362794 -6.9617667 7.7672267 9.897744 -7.184266 2.3730774 -0.2945373 1.6757051 -5.4389377 3.7290463 4.0205564 -12.775767 2.9303648 -3.1637893 -5.1652617 -2.7393866 -10.894813 -5.022214 7.6791906 3.1934543 10.826335 -4.642963 -7.899623 0.34472972 -5.9099874 -2.7977037 5.999576 12.666096 5.903532 -2.2593648 11.800822 -0.84621394 5.6213737 -1.2378818 -7.8217564 -0.61069125 -1.1728243 -9.140179 2.5298867 -0.40538582 2.9534512 -2.0789084 7.566706 7.2530093 4.225328 7.7208905 5.5118437 4.5855627 -5.67083 0.12513922 0.9899945 0.22337702 -4.3073483 0.55398744 -8.677984 0.84722483 11.0250845 2.8311608 -0.4837128 2.4340925 0.10730916 3.8675973 -8.43631 2.271211 -1.1737957 -5.442506 3.0222356 -0.51325464 1.3357915 -3.9874775 8.713519 2.4802377 1.6254015 -5.4987373 -1.657839 0.79750204 9.067333 3.0446048 -0.2680875 0.9830089 0.73086494 10.651182 -8.473501 1.9516159 4.898085 7.216966 -1.2436435 -1.6233284 -1.8707548 1.1253076 0.8148577 2.3789694 3.5750337 4.115966 2.5129857 -6.912434 -0.08220464 -5.4742074 5.8553348 0.6252091 0.66839933 4.212468 8.945544 -6.226609 2.2624183 -9.4867325 -4.5026565 1.9404948 -0.035985567 -6.0131702 6.3148108 5.923426 10.587603 13.353768 1.625596 -1.0114617 -0.070706874 8.115584 -18.853298 10.769502 11.839637 -4.5535045 11.397744 10.708913 -6.7582374 -5.850554 6.0687656 10.327111 -2.837786 4.080085 0.9435062 13.763009 5.7487235 -3.979008 -0.1567681 3.0075996 6.4921093 10.893239 -14.17256 -4.6804457 11.980835 -9.5791025 0.70230865 1.8891993 -1.0058464 -9.14418 2.6426516 -3.8939466 2.6602516 4.7579184 9.538926 16.183321 -4.575862 -13.566478 3.3415847 -4.334743 -6.352322 9.881823 -0.2517902 6.812075 10.555302 -6.0459404 5.606491 1.3436911 7.645093 0.5227553 2.2897086 -1.7413284 1.2029063 12.58949 5.896532 -8.295005 -7.119159 -0.02616987 2.580599 -5.572318 1.1366378 7.540381 2.7674997 -1.5920154 -2.1853015 4.1525474 6.011545 2.513566 11.067729 -0.61409754 0.76319236 1.2300743 5.8274846 4.3700805 4.8928657 5.522054 2.717287 -2.1177096 -0.68756485 3.6816592 4.2841687 3.0290425 -5.928515 0.22390765 -3.1888995 0.7519485 -0.16830969 -2.8945332 1.2460613 5.4097023 -10.247467 2.3137574 -1.2029697 -1.8159555 -5.459681 5.896657 -4.833848 -3.195004 8.576262 -6.157025 5.636295 -15.481725 2.8206422 -8.5205345 -0.20005688 -3.7918437 4.8016043 3.0693176 0.9483245 -2.5439565 -5.3764696 1.6287932 0.9786082 11.810603 -1.8796662 -7.672657 -4.814493 -1.2580323 -1.92227 1.3290826 -2.2721686 2.2357595 4.032241 0.362069 -2.037122 -4.274225 10.12733 10.08103 1.8039756 -1.5108407 2.3801572 3.8993368 -3.444377 9.622354 -6.013903 -9.598791 -6.303467 2.6183214 -7.1309056 -3.3213546 -3.3087142 3.6817324 0.69513535 6.9335732 -2.8162127 10.228848 -3.0312023 -5.340761 -1.3103801 1.9393888 1.8296399 2.558717 11.920304 -1.3746169 -1.3560787 7.358027 -3.6647704 -6.211999 3.872512 -2.6061993 0.61417466 9.1684885 4.148312 -0.07267181 -4.1192093 9.407229 6.4270773 6.5324903 0.51478535 7.5746226 0.15003881 5.0011406 -5.600598 3.9517288 1.1702242 2.4458675 4.097654	N-[(5Z,8Z,11Z)-14,15-epoxyicosatrienoyl]ethanolamine is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 14,15-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and a 14,15-EET.
3034381	-3.5901144 6.879465 -1.6503941 -2.8323452 2.523025 -7.106564 -8.68988 0.99534804 -3.580633 2.1044636 7.966661 -6.0307894 0.52299666 9.273185 0.45730412 0.686689 2.637981 -2.136157 -12.221567 6.9404006 -11.066404 -0.5252485 1.8897333 -8.555501 -4.678976 -1.660028 0.2694849 8.042864 -0.70458543 -2.429519 -1.0273795 1.4883851 4.361754 6.0640707 -1.0913517 4.1401424 7.561957 2.400384 -1.1000594 -0.19279832 -4.317445 2.6266499 -1.0547274 -4.9798822 -5.3865356 -6.313651 7.8528757 -4.2852473 0.5191787 2.3668153 7.898937 4.5698743 4.522723 0.6750031 -0.34066522 0.8460278 -0.7435642 -5.201047 -5.5085087 -2.5252829 0.049413934 -0.6327396 0.32062072 2.3014338 -0.981453 2.6424584 2.5683746 -0.9820787 2.8389487 3.1972108 -2.07902 5.3647203 -1.687964 2.3091264 -5.1828957 -1.3134651 -4.5653114 4.931854 7.6020184 3.9338136 5.344284 -2.8552985 0.48682237 -1.2730069 0.7845174 -4.2826433 0.9331709 0.95407027 10.71632 -0.43681017 -6.791761 -11.39353 1.2763802 2.2168336 1.3990456 1.742559 4.495642 -0.7328829 -6.0445967 2.6671748 0.9851075 -1.6378616 -1.8674896 -2.4865358 -0.6986275 3.2579193 -0.21023114 -1.040637 0.3799129 4.932984 -4.570683 -5.269965 -3.5449727 -3.0301821 1.2686648 -3.9535887 -0.40716806 3.2839253 1.4215817 2.9066305 4.2616086 -4.2656355 -7.564082 -3.4852135 5.569101 -7.2306747 10.173837 8.4008465 0.1256117 2.3338003 6.0643964 -1.7151432 -10.5472355 5.4370985 7.0022025 6.1360626 -2.696784 -5.7429276 3.2491431 2.9297965 -1.9655852 1.9242923 2.4555945 6.8612533 12.378167 -12.809054 -3.0953753 4.402094 -7.107323 3.1321115 6.1946025 -6.741155 -8.86895 4.6054306 -1.0311507 -1.0164777 4.8964148 3.7690647 2.6480298 -5.765293 -0.06343746 -0.9952901 -4.1377797 -2.3299146 0.95854783 -4.6572843 12.9908695 2.570063 -4.1860824 -4.1406355 -1.128606 -0.8409665 9.359746 -1.347933 6.446703 -7.85068 8.409341 -0.50062567 -5.848446 0.46909124 9.041855 0.59801936 -4.072097 -2.1531503 8.167129 1.0717764 -8.487224 2.645013 1.0532764 2.003358 12.662327 0.30508873 0.6903999 -7.170621 -2.8090954 -3.433038 2.4230816 -1.2001053 -1.9838468 1.591959 1.2859092 -4.5926595 2.242528 3.3128605 -0.3001787 3.1419842 -2.5814745 -2.2585387 7.7968407 4.4664993 -3.182702 4.861271 1.2837152 5.648577 6.5204353 5.2722197 -5.2332206 6.212605 -1.8826079 -2.650263 4.788838 -10.171761 -9.724932 -4.7759376 -8.193061 -0.6807266 4.803698 -0.35547 2.213344 -1.1495098 3.3606658 14.571875 1.1239096 -4.427205 -1.5310718 2.460301 -2.0906308 2.9560673 0.75456697 0.100068286 0.58944833 -1.8050857 -0.84775776 3.204793 0.7757665 -1.7477863 5.1794724 1.2291322 -7.210841 1.4243461 1.0977935 8.4181185 8.33024 -1.5571564 -9.662566 1.4044074 2.675591 -7.3733244 1.6532733 -2.8775988 -3.1093569 0.17892663 -4.2333045 1.8573372 -5.9203615 -2.7843113 -0.68162334 0.67711323 0.94127387 2.1130028 4.6129403 -2.5695271 3.318504 6.9346123 16.25947 -5.105812 3.342618 2.9544942 0.08288991 -1.2274594 -9.258605 -6.1719832 -8.871995 7.575876 5.363561 -1.9617598 1.3043175 -6.074173 1.9543501 0.54176146 5.354241 3.1880906 8.563956 -5.5179167 2.4684415 -7.2386394 -1.179693 5.338483 2.0543296 4.667908	(S)-fluazifop is the (S)-enantiomer of 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid. It is the inactive enantiomer of the racemic herbicide fluazifop. It is an enantiomer of a fluazifop-P.
156280	-2.1248252 2.5196335 -3.099989 -0.82941574 -2.5466835 -2.8899767 -3.9190722 1.0321046 1.6379918 1.026131 4.4336457 -5.653396 0.4402703 10.366559 3.5949829 -1.8947926 3.4539583 0.3730682 -8.211692 3.3254902 -1.57244 -4.0822678 -0.8045113 -1.3592646 -0.99150753 -0.86220163 -1.7935051 6.049993 -1.6853127 -3.3788173 -0.19650298 -0.57542264 1.9828951 3.5627334 1.8963224 4.443365 -0.9091541 1.316519 1.0344276 -0.9126972 1.2651677 1.1048905 -0.17967677 -5.1220837 1.5755415 -2.8120236 3.6849568 -3.2123945 1.468044 3.4528239 4.182859 -1.5885326 1.6740159 3.919991 -0.27237004 1.0192101 -1.6293218 -3.272945 -1.4482703 -1.0017992 -1.4389794 -1.2604538 -3.118956 0.68290293 -1.2300737 -0.19049397 1.4085966 3.8677192 -0.7936265 2.2128267 2.3580415 -0.8026234 -1.496444 -0.3427562 -0.9886255 -2.360536 -4.481429 7.4201093 5.3073297 6.4210443 -1.1910913 -2.7358508 1.4820423 1.7464625 0.83530676 -0.030038498 -0.099857464 -2.4836447 6.6335735 -3.4692736 -2.1680446 -1.7907411 0.7175121 -0.3201328 -0.07221149 1.9033194 2.1508498 0.7630584 -0.84614 -0.17907056 -2.0177252 -5.1799483 -4.874568 -1.8047857 3.5265071 0.8608897 1.2499841 -3.653459 1.0029057 0.3490302 -3.7064462 -1.0189942 -3.077468 -1.3015505 3.925358 -0.31387562 -0.19531105 -1.5070896 2.4639392 3.4013417 3.5547657 -0.3051635 -2.9928093 -1.9573339 4.323893 -5.13598 4.856951 1.5340421 -2.4285727 2.4041579 3.0201998 0.91753113 -4.2954607 0.22206782 6.762039 3.0832183 0.22979517 -0.438178 2.553877 7.4436727 -2.893126 -1.3162447 -3.7817597 2.2802787 5.2309422 -3.222627 -2.011405 0.45533168 -3.080344 -0.8985477 3.7292817 -2.0704017 -9.218117 1.9758129 -0.7769512 0.18212211 3.9452078 0.8901727 -0.3235765 -4.379657 -0.8615862 2.322991 -2.4025147 -1.6271601 5.4692564 -2.097167 5.0020165 3.1217675 -2.160254 -2.0908015 1.1269885 1.6844448 2.6044807 -1.6375333 0.27125925 -1.4971857 3.0853252 1.5348222 -0.98017174 2.129423 1.5360827 -0.3781448 -4.679142 -2.7212255 0.451951 -1.5313896 -5.2605023 5.096846 0.6148437 -0.5222361 1.7321444 0.49553525 1.4014666 -0.22282785 -2.7302115 -1.795321 2.0378122 -2.358347 -0.5002443 -0.89077234 -0.5257767 -4.6190305 0.48977825 2.6144772 -0.41839173 2.302793 -0.3637712 -2.9575465 2.8022742 0.83297956 -0.7432754 5.136632 1.4557997 0.9345771 1.7630115 -0.13650417 -0.6014157 3.4857025 -1.0810089 -1.262046 0.82735765 -4.9643483 -1.8846042 -0.20511568 -2.9727693 -1.7294546 6.042137 -2.3319407 1.9791526 -4.9296966 2.044291 5.6258497 3.1016736 -3.7863476 -0.1580146 -0.32550365 -0.5471492 -0.42813572 0.08664825 -2.292961 -1.3177583 -4.105789 -4.307514 -0.10741187 0.24375391 -2.3397737 4.108943 -0.6758784 -2.4789019 -1.2870945 1.121388 2.4260514 2.6424983 -0.84307724 -1.3188825 -0.6127767 1.9623134 -1.8237364 1.6526922 -3.8014767 -0.4998284 -3.5337446 -3.2665098 3.513817 -3.0260572 0.37249556 0.91619676 0.86379737 -0.7886597 2.4532378 1.9664319 -1.3767581 -0.19365312 5.8662424 5.000321 -1.0985209 3.101994 3.0897222 2.8785598 -1.6155944 -6.9375253 -3.3497858 -3.3796518 4.7622128 4.4747233 -2.6635222 0.42283875 1.1697664 4.0122447 0.837528 -0.59065837 1.3274949 5.0217986 -1.7194284 1.5155238 -3.02989 2.008362 -0.4972484 -0.3394614 4.2117496	Acamelin is a member of the class of 1-benzofurans that is 1-benzofuran-4,7-dione bearing additional methyl and methoxy substituents at positions 2 and 7 respectively. It is a member of 1-benzofurans and a member of p-quinones.
44715161	-0.07116166 3.14901 -1.6176424 -2.9179702 -2.061164 -3.740932 -1.2825203 3.204469 -1.1035831 1.3213161 4.965014 -6.720271 1.9712627 7.4954214 2.7687485 -1.2059381 5.1683683 -0.16220136 -9.622719 2.6080997 -3.8542778 -6.7189393 0.28706628 -5.5823784 -0.93250865 -0.30822393 2.0478182 8.645724 -3.3707263 -2.7183204 -0.114558905 -2.8292015 1.8186586 3.882976 3.2923813 6.0441914 0.31481504 3.67419 -1.4392499 2.4320455 -1.3786925 -1.7208493 -0.031539902 -5.1459103 -2.0753262 0.33937848 4.954861 -1.8850862 1.1644379 5.4579687 4.3851147 0.2839802 3.5739963 3.7258182 0.4106018 1.3555787 -2.3519347 -2.3005786 -1.2211105 -1.4068753 -1.2305115 -4.0713725 0.6790884 3.5604026 -1.9977201 -0.06969726 2.1770368 3.5731726 0.120941654 0.75138634 2.7091384 1.421836 -3.1803348 0.02783116 -2.0286238 -1.9761354 -4.732739 5.7188544 6.033755 6.5131264 -1.7033727 -3.7820396 -0.04418072 1.7804744 1.177166 -2.9317741 -0.40295452 -0.61328405 6.714651 -2.6711228 -2.4247282 -0.81706125 1.0459534 0.527301 -0.23025747 3.110205 1.5026923 1.1802347 -3.6240952 0.13853797 2.2028954 -5.8385386 -6.418916 -3.719544 0.70481473 -0.51983553 -1.2559204 -1.4391943 2.0919611 -1.5373037 -4.0132885 -1.4293318 -4.5181484 -1.1960222 1.9934062 -2.3134997 1.0489053 0.8523648 1.3656085 5.9124804 3.6480467 0.8426032 -3.557573 -2.062233 3.344516 -6.0819407 5.829727 3.7004957 -3.1011646 1.6120774 4.8274 -0.114328265 -6.528857 0.4815871 6.0505557 1.0488917 -1.2541492 -1.3166887 7.329817 5.0556874 -3.1631773 -1.1562424 -3.834364 4.5435505 5.7412267 -7.505071 -1.4216647 2.0542676 -4.513099 0.30449086 3.8357656 -1.6587359 -11.448299 1.7565835 -1.48286 1.4878826 4.914643 3.1279597 2.595578 -4.4225984 -4.961505 2.5843987 -0.686581 -4.4711685 4.3091035 -2.1719244 5.860205 4.0011 -0.9258041 -1.2451392 -1.5025024 4.561949 4.255346 -1.0307631 -1.046521 -0.50316995 4.869437 2.90465 -2.8759587 -2.091069 3.6985943 -2.0915103 -5.9621897 -2.1478462 3.5307372 -1.5581799 -5.023237 2.3205483 1.2990024 3.0176783 4.821554 4.1781564 1.219478 -0.5892942 -2.6685584 0.32351926 1.5372291 -1.6919597 0.084341 -1.0995646 -1.4217945 -3.755595 2.8609233 2.1503477 -0.51740015 -0.08953816 0.20578268 -1.0747823 4.978295 2.1542966 -0.008322146 3.2004786 1.3363324 -1.3568542 0.7896754 -1.7996186 -0.6626358 0.9576038 2.2030265 -2.8642724 -0.39629027 0.34142014 -3.6842196 2.3999743 -6.0660973 0.4628839 2.7129831 -1.1110233 -1.1077931 -1.9925399 3.2555044 4.7487674 -0.03986989 -2.8305764 0.83696055 -1.0160129 0.41099888 -0.9977357 -0.3636607 -1.7711959 -0.069189444 -1.9074368 -0.6982272 -1.0183784 3.1547475 0.048982173 -0.5380982 1.0856506 -1.7576934 1.9968992 2.3315122 3.5671105 0.9121414 0.66925716 -2.3973725 -2.4359393 4.258171 -3.6188505 0.92985785 -2.4966936 1.0154997 -5.986832 -2.1578553 0.5534226 -3.527988 2.456024 2.5349326 0.089121625 1.4900477 1.4107761 1.5291264 -1.1081649 1.1461886 5.926453 4.8151298 -0.8178968 2.3769522 3.0128338 0.772029 -1.8409085 -7.736271 -1.2241074 -4.159923 3.7137465 4.998477 -2.9119406 1.4990133 0.47588214 4.930985 0.013739139 2.8471944 1.1364849 4.830511 -2.8460903 -0.16598994 -4.5218816 1.3296487 0.43230054 1.3156595 2.0810437	FK17-P2a is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a methyl group at position e and by a at positions 3 and 4-hydroxy-2-oxopentyl group at position 6. A fungal metabolite isolated from Pseudobotrytis and Aspergillus niger (stereochemistry not been determined). It has a role as an Aspergillus metabolite. It is a dihydroxybenzaldehyde, a beta-hydroxy ketone and a secondary alcohol.
442809	-3.2290673 6.893741 -3.525034 -1.6675037 -3.2406077 -5.0002646 -8.693061 1.0058457 -4.083832 4.8204713 5.301001 -5.4712944 2.3682761 11.166309 4.226413 -1.7384454 3.4590821 0.41735187 -9.782359 4.682088 -3.8208718 -3.0930698 -1.9339839 -3.328983 -2.7242274 -1.8737612 -1.9687676 8.130857 -1.8299178 -4.655607 -2.0653765 -3.0686908 0.589434 3.797072 1.9653587 5.3715296 0.6466329 2.0638816 -0.40517434 1.0280168 -0.44213983 0.72416055 3.06652 -3.0678232 -1.420873 -4.7993283 3.9777 -4.12943 -1.564359 2.386707 7.1204977 -0.7561721 2.7529569 2.6470919 -2.5272648 0.42110887 -1.217862 -3.5429873 -2.9927425 -1.2204623 -1.2754716 -0.7661534 -3.267101 2.9870667 0.5812695 1.594663 0.44832215 2.1272435 -0.11103305 1.0902426 1.6559985 3.6518743 -2.024431 1.6182562 -0.7260639 -1.3810096 -4.447274 8.128483 4.365665 7.650963 -0.2404696 -2.537225 2.6844227 2.4923232 -0.81204945 -2.1723726 1.29481 -3.6424959 9.105446 -2.2554252 -2.5496461 -3.1214724 1.6324027 1.0108104 -0.9888472 3.043307 0.13841334 -0.35584784 -4.528947 -1.1904416 -2.312802 -4.150053 -6.1648006 -3.6962476 2.707796 1.1847243 0.9265197 -4.955049 0.64021146 1.2027885 -3.5510075 -5.3612785 -6.054241 -2.8262556 2.8462648 -0.5274482 0.06395767 -1.0653688 1.7619419 2.705689 1.433716 -1.0763481 -3.7736578 -1.6320647 5.7575946 -6.164729 3.79646 3.4669783 -1.2366322 0.3506976 4.9394855 -0.2827928 -4.879801 -1.2259334 5.372706 1.8756287 -1.4603405 -1.8032651 1.2508107 4.4995284 -2.785097 0.19699475 -1.7334623 3.400584 7.1722784 -4.226334 -1.5512735 -0.39936477 -4.1058664 0.44393426 5.048675 -5.1481366 -12.144652 3.2081206 0.177125 -0.34219658 2.2543218 1.4136533 0.77014863 -5.778334 0.26760128 3.556203 -1.7721212 -3.1113322 4.1443563 -1.7377123 6.307256 2.681422 -2.6797209 -3.0694208 -1.3465089 -0.5228337 2.9493494 -1.9205707 2.8960865 -3.614766 3.8992321 -0.6703283 -3.4702728 0.56673974 5.036028 0.6139423 -5.637435 -2.7942336 3.406724 -1.0103229 -9.611035 4.536688 0.03284422 0.60726964 5.1360803 0.49051726 1.080642 -2.9119844 -3.5388432 -0.7865954 5.5681252 -1.1271555 0.437719 -0.7841581 -0.28365707 -7.255905 1.6484994 2.5232284 0.30780825 1.5473605 1.1260073 -4.641816 5.8848453 1.8788731 0.004371062 7.819881 2.3473914 0.37784737 3.5199158 -1.1170198 -3.1010885 1.8640571 -0.17674774 -2.134489 2.7548344 -5.1676292 -1.7609508 -0.27595252 -7.779022 -0.21113005 6.350941 -1.587004 -0.41273147 -3.9800837 1.5471988 6.656877 4.6861234 -5.5296884 1.6218024 0.12635124 -1.1296155 -1.9626092 0.56025577 -3.9712627 -2.6951203 -3.2046025 -2.2829044 -1.433441 -1.3393393 -2.9214942 2.7646105 -1.3337396 -4.1656065 0.7544477 1.8862013 4.4750338 1.7349026 -0.85414714 -1.5166171 -1.4739912 4.3247933 -1.7797748 0.7939543 -3.530111 -1.8376834 -2.8947635 -5.4152102 2.41643 -4.740467 -0.38595745 1.1386924 1.0069649 -0.016406924 3.4408793 0.7295736 -1.2957921 -0.75516415 6.8390985 6.2597156 -2.7767541 4.1408324 6.4156895 2.9215875 -3.7500823 -9.417939 -5.103627 -5.2795935 6.370593 4.462118 -1.5390029 0.8617118 1.1427307 3.3974218 -0.066350564 0.2148853 3.840126 6.2518554 -0.8355738 1.4244431 -2.089843 3.0407999 -0.13030553 -1.3987348 5.1177797	(R)-4''-methoxydalbergione is a member of the class of 1,4-benzoquinones that is p-benzoquinone substituted by a methoxy group at position 2 and a 1-phenylallyl group at position 5. Isolated from the heartwood of Dalbergia louveli, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enol ether and a member of 1,4-benzoquinones.
6018	-0.2649797 3.8191235 -2.8657317 -0.9428077 -2.5501134 -5.055841 -6.706554 -1.6038196 -1.0589945 1.9343699 6.0799766 -8.237553 -0.69331276 13.275316 2.3730693 1.064769 5.8918 0.48051396 -8.695671 7.1830893 -4.217655 -0.9903823 -2.6875787 -5.7181907 -2.7396894 -0.17779042 -1.65269 12.773749 -1.733375 -0.84523785 3.8237705 -2.6357055 1.8870418 6.3311267 4.581026 1.5347202 -0.62584895 2.6585572 -2.7426329 -2.1758518 -1.5335009 1.5623037 1.4090548 -3.9069874 1.1125177 -7.18424 5.097503 -5.2683764 2.7570517 3.3998075 4.6625843 -3.6059198 3.0304277 2.2119727 -1.7388809 2.1756885 -1.2506301 -1.3014265 -3.925527 -3.00596 -2.8580976 -2.6855552 -3.9701538 7.3555026 0.12088678 -4.00625 1.8041105 2.89263 0.46445513 0.32249713 -0.50946 2.4907963 -1.0291287 -1.3998073 1.1991696 -3.163448 -5.876909 11.007776 7.4781246 7.303064 -2.4500322 -3.0520887 -1.273448 4.862855 3.1637352 -5.0816607 -1.0573618 -5.192713 13.296418 -6.715503 -1.83974 -1.9972429 -1.3594573 -0.47545385 -1.3528277 5.2517695 -2.282541 1.6741703 -1.7214221 -0.17775999 0.102899276 -7.576011 -6.156181 -1.5173292 4.3646755 3.0587242 -1.7790668 -6.7991333 -1.6073335 5.5416746 -3.3353999 -3.553592 -3.03648 -1.1374861 7.9904056 -3.7514834 0.8517884 1.9882473 3.9260058 4.0975223 3.088174 1.6645539 -3.081546 1.4038091 6.792102 -10.366961 9.01116 5.656008 -3.1185155 3.9907205 4.8347616 -0.3993519 -9.941934 3.2758822 8.305322 3.2903266 2.619197 3.0674105 4.0511284 6.8345795 -4.4151106 -1.742933 -2.113727 3.3873482 4.903285 -4.423939 -3.7132258 3.3664637 -3.6985972 2.1609888 1.7856847 -1.8513281 -9.933921 2.256048 -0.9156786 0.35437995 4.5278172 0.8308989 3.450333 -5.445334 -7.1155453 0.3354088 -6.1277137 -3.1946535 1.6207339 -5.0092044 7.6734548 5.4657598 -3.2446346 -3.252714 -1.7888957 3.398962 3.5409446 -1.2811493 0.4751951 -2.8939407 0.35646272 6.74588 -5.285929 0.4268087 3.5340414 1.6006707 -3.992466 -1.165181 5.66852 -3.146978 -2.6793349 3.1914291 0.66168654 5.275819 2.8053224 -0.013576597 2.7653675 -2.3982356 -3.2734036 0.84960735 2.4407601 -1.8490298 1.7817689 2.2320848 5.6074815 -2.3189275 3.316466 3.1244102 2.8835826 2.677622 -0.32825857 -1.516077 1.0738918 3.225503 0.43179244 0.2968347 -0.33403915 -1.3056569 3.0028427 1.6156613 0.9707439 -0.31648925 -2.8866715 -0.32696205 5.606219 -6.7545 -3.7433672 -1.221055 -5.676736 -3.7168102 2.098114 -2.518934 -2.8927994 -1.2440289 2.6073287 4.339589 1.387501 -2.2880194 1.2997034 2.0620139 0.078788616 1.0691029 -1.2231503 -2.6210105 -2.574736 -5.34941 -2.9208212 -0.34111166 -0.8233993 -0.7315295 2.6262763 1.2084707 -2.9140472 -1.6222031 2.8138747 4.6013117 4.4961324 0.8754197 -2.922709 0.10313642 3.1217937 -5.1938515 0.1540141 -2.5447693 -2.9999008 -2.9279897 -4.953008 2.2279313 -6.616421 -1.2086952 -1.9644096 -0.059840072 1.973432 3.7822018 0.97648925 -5.4284763 -1.5928689 6.9061484 8.569781 -4.329742 2.725704 1.9665174 -1.3305013 -4.302831 -12.071045 -3.8380737 -7.659788 5.180389 5.7102084 -4.6236596 0.07034016 -0.02793014 5.9930744 0.28080565 0.9262954 -0.20453635 10.099901 -4.4784775 0.50447303 -6.58014 -0.38230312 -3.4456592 0.03459819 6.6657023	9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one is a benzoquinolizine that is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene in which the carbon at position 10a is replaced by a nitrogen and which is substituted by an isobutyl group at position 2, an oxo group at position 3, and methoxy groups at positions 6 and 7. It is a benzoquinolizine, a cyclic ketone and a tertiary amino compound.
6129	-1.7150865 3.1334996 -0.8589877 -2.1865072 0.8850758 -5.170056 -4.5764503 2.2160442 -3.3935988 1.6707171 4.4786263 -2.5326893 1.6388623 2.4659204 3.2050831 -2.2183611 1.4354426 -0.09478566 -5.9602385 3.6014187 -3.1421921 -1.0998652 0.08185926 -4.165277 0.13247241 -1.58338 -0.34886384 4.435774 -1.7315215 -4.1488285 -0.90088964 -1.8200302 1.9184744 2.7761276 -0.6836866 3.847189 2.0552862 2.575107 0.9101604 1.0359339 -2.1117082 3.404043 1.0178381 -2.5438738 -0.7386721 -2.5274332 5.797088 -2.725298 -0.8353021 2.1394951 5.5896287 0.024784043 2.3076167 2.3130178 -0.670806 -1.0375514 -1.3484416 -2.6978018 -3.8988292 0.26707125 -0.4311531 1.0989094 0.111190796 1.382248 -1.9302841 2.6548295 -0.88342714 -0.63677216 -0.9357515 2.237234 -0.12658668 2.7696006 -2.4110873 1.7852856 -2.1991456 -0.47219634 -3.8714788 3.2789662 3.729103 5.8957734 0.4958442 -2.4901218 0.17830774 0.875972 -1.1749967 -2.3086464 0.44573602 -1.7879092 4.6518326 0.26719624 -1.9625095 -4.2752604 -0.61256665 3.2066739 1.1724867 1.0430043 0.4971397 -0.4459963 -4.1772785 -0.057702214 -2.0344937 -2.3638911 -2.98999 -2.076619 1.178239 0.14200558 0.03719175 -5.643854 1.6289945 1.1289055 -1.8947065 -3.8368397 -4.320001 -0.6588999 4.3513565 -2.725098 3.112163 1.9418081 -0.13594362 3.3453052 0.6501606 -0.8784386 -2.7776062 -1.3150493 6.4674134 -5.359257 3.511952 3.9850857 0.432584 1.4700003 3.94305 0.5248873 -5.652347 2.6590414 3.2945623 2.2822063 -3.1707273 -4.675433 0.73496246 3.5151455 -1.6568555 -1.1727419 -0.6416408 2.74312 7.04042 -4.7549434 -0.6312136 1.0135193 -4.4251027 1.4177163 6.1710167 -3.5749857 -7.9246163 1.9991009 -0.48540246 0.18709555 1.6185511 -1.1297688 1.0639694 -5.5977697 -2.5091074 -1.2161033 -3.792592 -2.165285 3.9109216 -1.6870207 7.0463786 4.3879724 -3.586499 -3.2616227 -0.3027581 -0.9605706 4.5874844 0.1492163 3.1461644 -3.0176623 3.6765964 1.014627 -5.7216787 -1.657455 6.1323786 -0.23086788 -2.924732 0.6177412 2.2619228 0.44505253 -5.8573 2.004749 -2.5161972 0.6152794 5.487282 -2.45942 -0.3307076 -2.1550176 -3.3788433 -1.6770755 3.4064178 0.30511665 -0.64295244 -0.7758815 0.16713679 -6.8902006 2.1444612 3.073389 -0.38164675 0.3731428 1.1092876 0.35884893 4.7113028 3.186634 -0.97113585 4.4789176 0.7571098 1.0140188 4.01124 1.9595685 -3.3291605 2.2323496 -0.41814435 -1.3630565 2.3566015 -5.45434 -4.7919865 -3.1002195 -5.1883407 0.39450425 5.7169933 -0.3090065 0.3358689 -1.0245881 1.2914696 6.727237 -0.08495808 -1.4952818 -1.5842507 0.9600771 -1.9178848 0.18530467 0.7910317 -0.30396545 1.2795227 -1.6854949 -0.8249209 -0.98546946 -1.0305877 -2.19826 2.3347344 -0.22242925 -4.2535224 2.6537588 0.9973396 4.401103 4.008831 -1.7468668 -4.040555 0.21913454 2.2089727 -2.899148 0.97739404 -4.0783668 -0.41271487 -1.6236938 -4.237989 1.5022229 -4.2653103 -0.57557744 -2.74749 1.499119 1.5696325 3.493899 2.094496 -2.1189125 2.162529 6.0071697 7.0995717 -4.7507358 2.3704183 3.9508193 0.49523658 -0.34204876 -6.0139956 -6.0544524 -3.9829504 4.9206905 3.1338086 -1.7498859 4.7628202 -0.61588913 3.4097311 -1.0210868 3.3268125 1.3857247 4.65821 -2.3454695 1.3144627 -2.811293 -0.08655507 0.6706171 0.95274615 3.3151555	Carbaryl is a carbamate ester obtained by the formal condensation of 1-naphthol with methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical and a plant growth retardant. It is a carbamate ester and a member of naphthalenes. It derives from a methylcarbamic acid and a 1-naphthol.
6919175	-1.875035 3.3634596 -0.3816464 -1.7526481 -1.344238 -2.811665 -4.074874 0.37182835 -3.8704264 0.9128645 3.4110868 -2.6810913 0.8508 2.970227 1.8551913 -0.47000146 -1.4791458 -0.3351562 -5.0116806 2.6906085 -4.0731897 -1.0562727 -1.4492738 -2.843327 -1.729697 0.24956527 -1.2218622 3.510501 -0.5420203 -3.169077 0.41315395 -2.7104254 -0.011296585 1.1598918 1.3045933 2.3112555 1.5039233 0.6530567 -1.4133394 0.34933752 -2.650427 0.14405449 0.30121693 -1.5371475 -1.7169397 -1.7571812 4.0175114 -1.2810355 -0.7876763 2.1623425 4.333142 -0.1388066 1.305108 -0.09210427 -0.39979476 -0.5804792 0.41633776 -0.62732303 -2.5447454 -0.28127962 -1.0204607 -1.0432029 1.5808758 3.5572615 0.1594883 1.7207066 -0.078198 -0.8547067 -1.2113323 1.0428972 -1.2145674 3.9837337 -2.2376072 -0.06275208 -1.200817 0.2543043 -1.6011261 2.7022352 1.5913242 4.5486846 0.53540385 -0.11456247 1.447629 0.95379794 -1.482515 -3.1409588 2.7088518 -2.265111 5.3028755 0.96078306 -1.1375474 -4.8616004 -0.22707742 0.42638257 0.59056056 3.1459491 -0.9683007 1.0434554 -3.8040662 -0.38956067 0.37710917 -1.4088092 -2.2059824 -2.4106743 1.6968799 -0.23375963 -0.60782427 -0.49822754 0.17036137 0.11695984 -0.39095187 -4.785123 -3.372475 -0.8063078 3.0172415 -1.5786152 1.2996075 1.1307591 0.38263834 1.7146198 -0.14282513 0.4414936 -2.7950673 0.7028601 3.286092 -3.9144993 2.2551522 3.7884905 0.34923035 -0.564736 3.69828 0.096030734 -4.3207107 0.6256348 1.6914027 0.4455316 -2.2816677 -2.9981089 1.3636556 -0.19485807 -2.2575257 0.6705127 0.1563841 1.9676898 5.046059 -4.6923895 0.15910842 0.22568733 -2.785261 1.4046261 3.2106638 -3.3362646 -7.788642 1.899813 0.53802246 -0.24465719 1.8266166 0.27952784 0.4141265 -3.9050257 0.21569122 0.035744853 -1.2896827 -2.4496343 1.732952 -0.31879684 5.0553346 1.7862628 -0.64176583 -1.3158185 -1.2185807 0.5162095 1.8246255 -0.16498852 0.7306322 -2.2227225 2.794118 1.1191909 -4.5656195 -3.8429317 3.0634534 -0.009737115 -2.3485992 -0.06782691 2.191251 0.50523376 -3.5332894 2.3489926 0.2910708 1.131536 2.8410242 1.1282446 -0.93946266 -2.2405105 -1.2755122 -1.1815614 2.025075 0.5125048 0.3414387 0.033318974 1.4843919 -2.9725742 2.8626375 2.1151204 0.84270257 -0.3228523 0.16221812 -0.85242903 3.104049 1.3752024 1.1255293 2.1059494 0.16981615 1.119169 1.0430417 1.4700419 -2.0393684 2.982019 0.48835403 -1.3138723 2.2860591 -4.4712453 -1.5549024 -1.2700051 -5.566303 0.1676791 2.3236685 -0.24718374 -0.7581882 1.0372944 1.2417094 4.93026 1.1378396 -0.681309 1.7481954 -1.8594508 -1.6276544 0.4030847 0.33183277 -0.23707436 -0.24294594 -1.6238953 -0.14953926 -0.30472186 1.0141658 -1.0412517 -0.590268 -0.3819092 -3.6520033 1.4352524 0.9519419 4.0280805 3.1860294 1.1292448 -1.8040302 -0.41004077 2.0089025 -2.3435752 0.40693495 -0.70910823 -0.7506207 0.1540588 -3.085657 0.434376 -2.4241266 0.022842824 -0.45963204 0.30643523 2.4122884 1.5712998 1.5700512 -2.4018905 -1.2338871 2.9350157 6.332734 -3.0288105 2.3897207 2.6002822 -0.51167554 -0.90022284 -3.4773915 -3.5954995 -3.8670275 4.7392383 4.724412 -1.2444682 0.5512413 0.9757166 2.536565 -0.05244357 2.1398227 0.880211 3.9554045 -4.7888494 -0.16588318 -3.6881893 -1.4622272 0.59635913 0.700096 1.1269966	Pseudoephedrine(1+) is an organic cation obtained by protonation of the secondary amino function of pseudoephedrine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pseudoephedrine. It is an enantiomer of a (1R,2R)-pseudoephedrine(1+).
13871793	-3.0513434 3.60579 -3.3927565 -2.8600981 -2.080294 -7.163444 -7.4127007 3.0071812 2.3641462 0.7394046 11.066996 -12.770145 0.51474005 21.01707 9.386418 -2.5922706 10.0718775 -0.39768517 -18.667242 7.555499 -2.9688954 -7.830063 2.5359776 -5.944213 0.9777028 -0.92830884 -1.9588398 13.392178 -3.4282658 -4.534498 0.95257735 -1.3733826 6.6764545 7.4024076 2.1412182 7.1957674 0.31692877 4.279805 1.7614967 -3.7509203 0.86832833 2.5949633 -2.1500065 -12.915809 4.8834896 -4.4775324 11.494261 -6.538933 5.4045444 9.474116 8.174124 -3.022654 4.4413276 7.2676167 -0.9790147 2.814852 -7.191241 -7.82503 -4.47024 -2.4765747 -4.161611 -3.6960397 -3.6770418 3.17335 -1.4038999 -3.2755294 2.2941885 6.1391625 0.48010704 4.8995285 5.141778 -3.5913615 -1.2404108 0.024676532 -3.9512327 -5.455017 -9.85035 16.07137 12.5269785 11.752788 -0.11839451 -6.6819534 1.6468959 0.9208445 1.7168493 -1.6128519 -2.6537795 -4.796914 13.217203 -5.8252153 -4.086818 -5.698561 0.64455074 -0.67022485 3.7710023 3.7977467 3.164674 2.9225035 -3.2683558 0.3941343 -1.8332353 -13.282074 -9.721786 -2.2311609 5.1391354 3.2742608 0.86430573 -8.2207775 4.7026105 -1.9470862 -6.9037075 -0.4773984 -3.9649186 -0.7835952 9.743315 -4.602437 1.0392768 -2.8451204 3.88652 8.51711 8.4511 1.5312092 -5.8871546 -4.761607 9.4502535 -11.118881 8.300228 5.030137 -7.9602246 4.7345104 3.9376097 2.5076947 -11.610711 1.4574797 14.564551 7.853351 -1.3730013 -2.2315702 5.6703763 14.423753 -5.6884317 -4.8248568 -6.1559753 6.522919 13.113323 -8.67005 -1.8253217 1.3583803 -8.482289 -0.15189423 9.050107 -3.1781237 -21.048239 4.6065764 -4.574148 3.9812415 8.159131 2.133695 -0.7173486 -10.626404 -5.2604537 1.47374 -2.764917 -5.449936 13.385706 -5.2421403 11.808645 9.0017 -4.1169844 -5.1591563 0.6473797 4.5375576 7.9757075 -3.2329528 2.0204742 -2.052117 6.385963 3.4038846 -3.5462003 4.7288814 5.727513 -1.5984948 -10.004306 -4.781846 3.4405763 -3.3015277 -9.151482 6.703446 2.236679 3.1344957 3.820866 -1.1867102 0.6667394 0.5162072 -7.947188 -1.9072523 2.5708232 -5.666234 -2.0953221 -2.2488275 1.8651769 -7.502183 2.421934 4.72512 -2.611102 0.39121792 -2.7061698 -3.8113768 6.24308 3.0101953 -3.686533 8.463491 -0.1658302 -0.61093056 3.8962493 0.57715863 0.26856047 9.256672 -1.8993428 -3.8349252 2.7539568 -10.785458 -7.5230575 -2.1721606 -7.7316365 -4.1418996 11.308396 -4.969022 3.0859776 -9.15391 7.7492304 14.67394 3.4969776 -4.234229 -4.898634 -0.8438766 -2.4086957 2.0348895 0.070895486 -4.2590394 1.7808833 -8.124473 -7.708914 -0.9345515 2.1837862 -1.9643584 5.627425 0.69416094 -4.434684 0.65419984 0.8115687 7.201352 7.7571654 -0.41929516 -5.0738735 -1.6173022 2.9818811 -6.357348 2.1214385 -10.055149 0.49052918 -7.267597 -6.5193577 7.9809833 -9.449491 2.0139656 -2.5081356 -0.8011676 -0.542292 7.49756 5.719243 -5.615159 0.5964766 12.715311 12.713153 -3.9017966 6.7731686 7.3806024 4.596809 -2.6844554 -15.038234 -8.1958 -9.5446205 9.749501 8.669666 -6.844939 4.034643 0.7513015 11.160938 1.8873135 -0.29179224 1.4795461 11.029873 -5.054019 2.8644974 -5.628963 1.2600946 -1.7980685 1.6724757 6.877013	Desertorin A is a bicoumarin that is 7-hydroxy-4-methoxy-5-methyl-2H-chromen-2-one substituted by a 7-hydroxy-4-methoxy-5-methyl-2-oxo-2H-chromen-6-yl group at position 8. It has a role as an Aspergillus metabolite. It is a conjugate acid of a desertorin A(1-).
7965	3.4536324 2.2134838 -1.108836 -0.18846184 -0.9834051 0.56968385 -2.8215919 0.18529198 -2.1915128 1.8708122 1.4516509 -1.9781135 -1.3335701 1.7088925 -1.4709213 1.1678615 2.8153942 0.060887177 -0.7811091 1.8585886 -1.8078701 0.4798289 -3.2388747 0.021301225 -1.9791385 1.1885362 -0.019499809 3.6473198 0.22109403 -0.41554236 1.488272 1.5206944 -0.13202867 2.2523255 4.0500035 -2.097954 -0.75021416 -0.0657503 -0.31532145 -0.35538793 -3.214654 0.72209084 3.8440225 1.1974697 -0.54029703 0.22829829 0.8571737 -0.9691135 -2.3010669 0.89320636 1.4864388 -0.2585302 -0.7262858 -0.8888716 -0.51664054 2.299993 0.48004466 2.038714 -1.6597147 -0.56815755 2.1767054 -1.9573815 -0.2779519 2.545834 -0.20585448 0.55202377 -0.3128202 1.7239612 0.53523564 -0.93603563 -0.7764081 1.3139586 -0.45773998 -1.2668914 1.1473132 -1.7312905 0.5773485 4.435109 1.418188 1.6366339 -2.7269723 -1.6082977 -0.8991891 3.297381 2.1567245 -2.8364217 0.8637314 -1.9375553 5.1241813 -2.2983155 0.84648025 -1.5701034 -1.9944193 1.5946698 -1.7781715 2.6489325 -1.7267565 -1.4426602 -1.4077519 0.52476704 1.0877523 -2.7244048 -2.896147 0.43791407 2.4577577 0.55128485 -2.0255463 -1.0182639 -2.1180182 2.0678763 -1.3500987 0.6301908 2.117098 0.79210556 3.5770056 -2.6611207 0.4899312 -0.17571238 2.2175071 2.5778801 -0.7867949 0.5282743 -2.3264437 -0.33606035 1.3850019 -1.9987565 3.1887498 0.5421673 -0.40129524 1.9935666 1.6442596 1.405673 -4.103923 2.846172 3.5724254 -0.06508195 2.3926818 0.54789597 0.9466526 1.5865054 0.42831236 -0.2850031 0.8855347 1.7715214 0.048434034 0.42374107 -2.8128521 4.6448917 -0.22981642 1.36967 -0.949759 0.7790276 0.026244354 0.3069779 0.03388787 -0.5865485 1.7416096 0.56856924 1.3398875 -1.1290519 -1.4814997 -1.1134487 -3.6068764 -1.0662186 -2.743994 -2.7243583 3.5507019 1.1977997 0.5950149 -1.423291 -2.1945183 -0.5916901 1.4222791 -1.1130724 -0.7263895 0.27422726 -2.0414822 1.2019056 -1.3432575 0.19775993 0.21782456 0.7077341 -1.5338545 0.46336824 1.9117206 -0.19710395 2.253294 -1.8089615 -0.18644571 0.70796925 2.1333551 1.8723174 2.640617 -1.2588236 -1.7875047 1.6713709 0.073555805 -0.66399574 0.4656559 1.3716221 2.091574 -0.4110127 1.2865998 1.9160162 2.2010894 2.1137688 0.4731323 0.61553055 -0.862169 3.2690206 0.50811595 -0.827202 -1.0270066 0.32800743 1.7583659 0.72519064 0.58765596 -3.183879 -1.4023309 0.880164 2.3343012 -2.1281114 -0.3981432 -1.2228038 0.59776014 -1.9917868 -2.201807 -1.9487809 -1.180409 1.806712 -3.0631337 -1.6669677 1.5447377 1.4158069 0.40202323 2.3213646 0.43859062 0.74334675 0.9733254 -1.5853523 -2.060633 -2.3546197 -2.0491934 1.2570357 -2.8913028 0.037974745 1.0552928 0.9922418 -1.1771837 -0.6033337 1.4280937 0.38199982 1.7036684 1.7076305 -0.3750412 3.05373 1.1640158 -2.8362265 0.090974465 -1.2824231 -2.8810568 1.6735317 -1.3555876 0.07869471 -1.4958471 -1.7375693 0.183092 -0.5429013 2.8146775 2.6226792 -0.59065145 0.11950226 -0.9271005 0.41795388 2.3613386 -2.0940392 -1.7461221 -2.5017982 -1.5052903 -2.13446 -1.6697944 -3.1111188 -0.7398668 -0.14348933 -0.18411121 -3.5336483 -1.8768389 -1.8773041 1.1253664 0.85534585 0.34017265 -1.2236719 1.8558265 0.6022371 -0.10926022 -3.1440156 0.515573 -0.7628871 -1.7229946 2.2459242	Cyclohexylamine is a primary aliphatic amine consisting of cyclohexane carrying an amino substituent. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate base of a cyclohexylammonium.
21810	0.18327698 3.788548 -2.4735296 -1.6809263 0.7832421 -1.018858 -4.86477 1.2736828 0.107662484 1.3034644 3.386694 -4.335229 0.33844495 4.951252 0.6124731 -1.2290882 0.97036827 -0.49920735 -6.629149 1.752809 -1.779262 -1.6034161 -0.5387398 -1.5941085 -1.6958984 0.50540483 -1.5028434 2.7615135 -0.014522384 -2.1116512 0.5563853 0.8756448 2.1958666 4.6180253 1.9332378 2.5183158 0.27923074 1.0932609 1.8809123 -2.5109355 -0.24582723 0.39326066 -0.95093083 -2.5017974 -1.7912304 -0.8702849 3.0388799 -2.538331 1.0030279 2.0557778 1.6040998 -0.47348392 2.1893697 2.1609373 0.90673673 1.1428597 -1.2698826 -2.09416 -2.936397 -1.2042946 0.005048882 -0.42642775 1.2014843 1.6208671 -1.7374417 -1.1558706 0.2610994 2.6550286 -1.8145219 2.269099 1.0435525 0.8502162 -3.1509132 -2.0942054 -1.3772632 0.74161774 -1.0975419 2.723946 4.0560427 3.3183148 0.4143569 -2.0783556 1.1248949 0.73236835 -1.2185979 0.42880154 -0.23104164 0.79824454 2.7349653 -2.278992 -2.2536023 -2.6487975 0.28855875 0.16003674 0.052207924 1.5874014 -0.4110838 0.66074115 -1.2947361 1.0035431 0.3227228 -2.625257 -2.6097362 -0.04594427 1.0523131 -0.26442274 1.0100154 0.0018743444 0.3245725 1.0427678 -2.325562 -1.4256591 -2.371597 -3.0216339 3.8382335 -1.6895692 2.3423982 1.5189209 0.71821004 2.858787 2.441728 -2.2785387 -3.498934 -0.94639194 3.1625583 -1.1217636 5.305972 0.83371586 -0.8950008 1.980896 2.0119407 -0.06943951 -4.5546002 1.5290627 4.596843 1.1063848 0.11305414 -0.17831753 3.1261673 2.9625309 -0.7478976 -1.9687886 -1.7289493 1.7138304 2.3499987 -2.7149909 -2.5158882 2.8806028 -4.8223596 0.16034803 2.9572055 -0.5731016 -5.50214 0.004719861 -0.7402202 -0.3175441 3.1788015 0.769503 -0.42031795 -3.8318143 0.8126207 -1.395962 -3.811197 -1.2791326 1.9369775 -2.7480779 4.7414503 2.3235188 0.37274602 -0.24691585 -0.6225733 -2.1413224 3.5615463 -1.6808424 1.6728642 -1.591491 1.2867392 -0.8563967 0.56766135 0.41690195 1.1767366 -0.3634636 0.04436161 -1.9706846 3.187862 -0.01915368 -2.0675597 1.8181572 0.4927237 -0.87150884 4.749947 -0.22700793 -1.6602298 -0.9205591 -1.7907624 -1.0794015 -1.716808 -2.8311186 -0.06814875 -1.8455652 2.1814811 -3.2549903 1.0569838 1.0808359 -0.33236077 1.8151135 -0.6666363 -1.3742664 4.0169907 0.36473218 -1.7293488 4.90917 2.8868303 3.9213564 2.1574845 2.3806736 0.5807458 2.5731668 -2.1597311 -0.40355766 1.2298148 -8.127078 -2.7441614 -0.10231765 -3.1723742 -0.5544016 3.0775948 -5.6117268 1.9244771 -2.387582 0.16066 4.070618 0.823027 -2.285475 -0.21988614 1.9146166 1.4816434 0.05581648 2.1994393 1.2161423 0.8302076 -3.4875093 -0.9923266 1.0858293 -1.3146883 -0.8151816 2.6298876 0.67418855 -0.4451985 -0.21412556 0.6261572 1.3911351 2.6017287 0.28978145 -1.4473386 0.2994383 1.5564282 -1.9029084 1.2773318 -3.4023328 -0.21588427 -0.41584146 -3.0537717 3.3989768 -2.4163582 0.35680974 -1.31394 1.0300518 0.1329341 2.6244593 0.08827759 0.5346815 1.3721249 2.0711052 4.900179 -3.9960501 3.0247295 1.0032666 -0.24136254 -0.27086642 -1.4830999 -2.7811959 0.3738702 2.5397294 0.66969645 -0.8106784 1.6328819 -0.22761922 -0.10455274 -2.83545 0.08856241 0.13910142 1.4170759 -2.542839 0.7711023 -1.8739411 0.63788986 2.734692 -2.2866635 -0.3511789	2-amino-4-chloro-6-methylpyrimidine is an aminopyrimidine compound having its amino group at position 2 and chloro and methyl substituents at positions 4 and 6 respectively. It has a role as a nitrification inhibitor.
130025105	2.8116033 3.0407426 -0.9045963 -0.84986657 -2.846719 -2.861772 -3.131298 0.5808119 -0.11013744 2.9776344 2.9774535 -0.86598 -0.32757515 3.4049656 -0.21227065 0.03111082 4.0069857 -0.11383285 -4.5535054 2.7805882 -1.0253701 -3.0844522 -4.0586433 -1.0947623 -4.3214126 -1.049378 0.9032352 6.2862506 0.29003572 -1.4664121 1.8602502 -0.51753163 -0.23318443 2.783309 6.555835 -0.14359325 0.1646445 2.5331728 -0.07607649 -0.9834784 -2.1527028 2.6017373 2.9818234 0.022926718 -0.9057212 -1.5851717 1.0497248 -0.52366954 -0.9076037 2.716387 3.4796157 -2.0851455 1.2435813 0.1612684 1.1733836 0.94513315 -1.558232 1.4568222 -1.7371469 -0.13951898 1.6517832 -1.9214461 -0.6666925 4.835499 -2.1588614 1.2127403 1.9885999 0.91046 2.9996378 -3.240615 -0.22477101 1.818807 -1.9657804 0.5879616 0.5468304 -1.2646525 -4.524424 5.815422 1.3055525 2.104456 -4.751909 -2.68259 0.18707769 3.143072 1.5924919 -3.7779799 0.4077535 -2.4520135 5.495057 -2.6288774 -0.29054582 -0.41645378 -0.28127888 1.5310006 -2.6821358 0.48035675 0.9045956 -1.6918684 -0.53508127 -2.23028 2.307107 -3.1538415 -3.715213 -1.6194842 1.6355942 1.9490033 -1.961118 -3.2534885 -0.35350305 2.7652366 -2.3114269 0.092134744 -0.26251894 -0.17686166 4.2969394 -2.62335 -0.92721885 2.3275847 3.0616145 2.9403641 0.6555714 0.8850697 -0.77949595 -1.2767384 2.3130562 -6.5327787 5.662778 2.73106 -2.183662 2.5573137 1.2853434 1.168843 -5.7013497 4.1949763 4.6440754 0.65557295 2.484501 0.17379026 3.6472058 4.0794415 0.925676 -0.08888611 -0.067754894 2.5805159 2.9217906 -3.023991 -2.0043643 5.2835417 -2.2397404 -0.31164545 -0.5491387 0.9503047 -2.266361 0.6020503 1.5321062 0.16998877 2.7575016 2.2838016 4.859278 -2.0740883 -5.9800477 0.83583236 -1.5968589 -2.0548463 -1.3187764 -1.5323142 5.2241693 3.7743492 -3.6226366 -0.8303187 0.3801288 3.706728 1.0609298 0.44151747 -1.7420876 -0.40479013 1.4529219 3.4487438 -1.4416023 -0.50746214 -0.21819466 0.35180655 -4.289689 0.7247777 0.85287815 -0.4410239 0.06318383 -2.0468643 0.669336 0.1973845 2.9122274 2.154254 2.6848483 -0.048833176 0.6961555 1.6260378 2.891218 -0.23045406 0.8966331 2.5014582 -0.16203913 0.32314312 1.3337512 3.965008 2.478931 1.6592413 1.8278646 0.42949456 0.63198197 2.8501313 0.7406871 -1.9374838 -1.0111618 -2.8160017 0.5436767 0.9198101 1.3916595 -3.116678 -0.22147919 0.28463548 1.0626973 0.406256 -2.2914174 0.88509643 0.06396212 -0.6803834 -2.7730381 0.7440369 -0.76722527 1.8787022 -0.28514224 -0.5147252 1.566416 0.6517962 0.82846487 1.4434491 0.9116386 -0.057610516 -2.7972977 -2.7496579 -1.5673444 -1.1159387 -1.6593385 0.37805888 -0.39673603 -0.34902284 0.01299352 0.62216806 -2.726604 -1.3150135 2.0872378 0.8053131 0.6482219 1.1026684 0.35086477 1.8006022 1.3259963 -3.3691576 -0.66934896 -0.35031605 -2.3842657 -0.7086059 -1.1214532 -1.6816418 -2.2633169 -0.8576113 0.14547202 0.2855059 2.6471827 1.1064249 -0.92383766 -1.2180659 0.25292754 1.1451873 2.93743 -0.14555256 -0.55117846 -1.4697781 -0.5320424 -0.42196915 -4.441937 -0.9631403 -1.3306028 1.7289433 0.13381541 -3.2017312 -1.7783933 -2.6749253 2.1581986 1.5830927 1.5166476 -1.3376589 4.7215543 0.19794875 0.047422364 -4.952504 -0.4870512 -1.7531216 -0.1695195 2.5815122	(2-formyloxan-3-yl) acetate is a member of the class of oxanes that is oxane which is substituted by a formyl group at position 2 and an acetyloxy group at position 3. It is a member of oxanes, an acetate ester and an aldehyde.
18502	4.029505 2.1105964 -2.0826373 -0.41488028 -1.6323321 1.7516717 -4.053113 0.05195661 -3.153189 3.557166 2.5787528 -2.637498 0.4479618 1.5763438 -1.4390936 0.36052132 4.201242 0.4593056 -1.9677914 1.6146543 -0.63847595 1.5984454 -3.9341633 -0.22804709 -2.4487445 0.16275857 0.13039264 4.255471 -1.3551248 -2.2286186 0.66016865 2.2202854 -0.9961863 2.7585022 3.5621915 -2.3031423 -0.62651837 0.60659695 0.39534724 -0.51568615 -3.2403445 0.61133355 3.6929333 1.5999523 -1.0825158 -0.5576884 1.8283572 -2.2853777 -3.7611775 -0.3201477 2.982959 -0.019418024 -0.47218204 0.15655632 -0.24657087 2.4874177 -0.06398812 2.2436128 -1.4188573 -0.14793907 3.4275506 -2.5149508 -0.8544557 3.4183702 0.047434315 1.2868416 0.22678529 0.7171105 1.3073336 -0.45359853 -0.26258206 0.8517667 -0.62785447 -0.38998228 0.60482764 -1.7483588 -0.032437705 3.3645394 2.1415017 2.8728883 -2.409364 -2.1532974 -1.5149266 5.8226438 0.43645543 -3.2107098 1.5071232 -1.5562665 6.0678577 -2.0278842 1.1143577 -1.5994939 -2.6734788 2.1822407 -1.8571362 2.9262123 -0.7538142 -2.5357292 -1.2283336 1.5431775 0.28808263 -2.0967588 -3.517268 0.4870952 1.8967286 1.4522316 -2.2258563 -2.4960368 -2.608045 3.586619 -2.8969886 1.8322848 2.1308622 0.42573544 2.6892219 -1.9339114 -0.48127958 -0.33678213 2.0489032 2.6100206 -0.5583 -0.3684957 -1.206198 -1.649426 2.6098564 -2.0034091 3.417189 1.2811066 1.1822917 3.466014 1.2296655 0.199626 -3.5931225 2.4685946 1.7471771 -1.4143142 2.5915713 -0.042308997 0.9275119 1.5415776 0.09845812 -0.2640012 2.4775696 1.5493865 0.2626725 -0.090523206 -3.5065548 4.5605597 -1.0829417 0.2234664 -1.8641561 -0.04246924 0.92839456 0.0933239 1.7478359 -1.1350255 -0.051601022 1.5093472 1.4116788 0.22693202 -1.6608711 -0.45100754 -4.2316155 -0.46228826 -2.7921755 -2.735691 3.0875905 1.2826939 0.25996217 -2.311303 -2.4397964 -0.16730517 1.6425887 -1.3758277 -0.56601906 -0.13526994 -0.68368566 1.392381 -2.595574 -0.07372439 0.7425307 2.0838206 -0.64325523 0.782022 1.8505323 0.8579471 1.1622925 -1.2106404 -0.36465624 1.3787974 4.0279446 2.2866845 2.7331624 -2.0796409 -2.251938 1.383961 0.45933062 -0.1342812 1.5642015 0.8378544 2.0050457 -0.58046705 1.3697803 2.361945 2.3966494 2.0767858 0.6029158 0.4474714 0.22704963 3.4043434 -0.40759403 0.13848585 -0.4015736 0.10257383 2.7061598 1.1776054 -0.026736565 -2.9561372 -0.7615378 1.3229614 2.2881985 -2.3612385 -0.40965897 -2.530386 0.18093994 -1.1097723 -0.62223315 -2.5233104 -1.5456749 2.2737787 -3.375373 -1.3101468 1.1809316 1.0136348 0.4697733 3.303039 -0.6182413 0.7490415 0.74184847 -2.4845705 -1.044442 -3.420936 -1.9159439 0.8897723 -3.8771598 -0.37797707 2.7509825 0.81702507 -1.405914 0.6903801 1.2065139 0.71285486 2.455918 1.3519061 -0.594481 3.6359766 1.8017929 -3.0136895 -0.17601803 -2.0722437 -2.2406962 1.5703264 -2.3276749 -0.52633667 -2.3551 -2.2655265 -0.7129841 -0.4200645 3.1003857 1.9588827 -1.1163384 -0.31537417 -0.74499094 3.1795087 2.9215112 -3.0747147 -1.8462484 -0.43629754 -1.2022839 -2.6720326 -3.4078097 -3.9904408 -2.4313948 -0.6382385 0.91977394 -2.703083 -1.7942874 -2.5147512 1.5830823 1.6391923 0.98250115 -0.21953711 3.168304 1.131156 0.25541362 -3.0384562 0.28963906 0.14145161 -0.64234424 2.7413275	Cyclohexyl isocyanate is an isocyanate comprising a cyclohexane core with a single isocyanato substituent. It has a role as an allergen.
439399	0.9601242 7.6417656 1.5293117 -1.7409695 -1.4593282 -7.915441 -0.6232797 2.659627 0.35830685 2.5959344 4.5687313 -4.459173 -0.9390028 1.3743342 -0.33400217 -0.3304029 0.7875717 -0.008399814 -8.824713 4.3434987 -4.721871 -5.849629 -4.242011 -3.4744587 -4.5553937 1.690883 1.1831639 3.9245775 -2.2674534 -3.8441806 -0.6442999 -1.5481395 -0.24342848 3.2070572 4.838357 4.2069635 -0.6966587 4.4761944 -2.0681856 1.7975048 -3.4839847 0.5371192 -1.581952 -2.6532233 -4.099636 1.8747292 1.5028172 1.2785648 -1.7917166 2.6491904 5.160893 0.65892047 1.9057318 2.1935217 4.452573 -0.7252067 0.65039045 1.3127302 -2.37879 -3.1394265 0.17948303 -4.43204 3.942329 5.815638 -1.4774721 0.7978182 2.3123446 0.08091882 1.0672439 1.6712989 0.94527197 4.409068 -4.1455164 1.8331059 -1.044547 0.042505473 -3.9266782 2.3980742 0.23098612 2.2816195 -2.1963754 -3.222056 -0.52520186 1.0641279 0.4248938 -2.74056 4.759265 2.8804355 5.7230153 -0.84693277 -0.6739478 -1.8837949 1.434062 0.78349787 -0.24509248 3.0410864 3.522009 -0.67558956 0.029070646 0.5090278 4.5003185 1.9678483 -4.729229 -3.6560626 -0.9507024 -3.0860686 -2.153562 2.4106703 1.144049 3.4203596 -2.2905147 -3.4151354 -2.3455079 -0.03677613 3.9369526 -1.2329559 -2.4180155 0.91450596 2.3000293 2.7879896 2.9019315 1.8011156 -7.8718348 0.21079442 1.1432371 -3.084717 5.369965 6.4581165 -1.5185106 3.186636 3.2218058 2.419092 -5.0015707 4.0475016 7.1528664 -0.7722937 2.131152 0.27786598 8.737393 1.5357718 -1.6337515 -0.38079077 -0.49517408 3.6461744 7.2176843 -7.5370207 -1.4109159 5.432236 -2.938936 1.9104934 3.0312524 1.1084385 -6.6887016 0.20123272 0.58715403 2.890147 6.214461 5.5389805 5.9463434 -1.9133339 -4.561204 0.8749965 -3.928155 -2.688996 1.1700348 -1.795985 8.179961 0.28569886 -3.4628694 1.281262 1.4023249 5.0270805 3.3663292 -2.219883 -2.6627228 -0.4180886 8.381991 5.301074 -0.7066449 -3.5938375 -1.5250845 -1.0519938 -4.521694 1.4213256 3.0760555 0.45026052 1.7356578 -0.51527035 2.1373644 0.8509441 2.4843874 5.44682 2.0521238 -2.1070006 0.099668115 2.9464593 3.5416892 0.98260164 -2.5664072 -1.1819717 -3.0825438 0.023550719 4.344373 2.8881955 3.4136515 0.4297948 -0.32977515 1.2232063 2.7314537 3.5720325 3.1000223 -0.7547623 -0.7937192 -0.22778884 -0.15771484 1.7875428 -2.7209396 2.0123866 6.1951346 -1.1226242 -2.5769973 0.42240393 -0.58430433 3.6184554 -4.8593974 -1.9054391 -2.5553098 2.6482062 -2.6943672 1.6767642 1.0018573 2.683839 -2.562142 0.5923092 0.6473939 -2.6574302 2.967939 -1.4878116 -3.3234665 -2.5474224 0.08339274 0.26816714 0.32735232 -1.3972614 5.500228 -0.5680798 -3.2187805 -1.0289365 0.15687686 1.1635374 3.6768537 1.1580303 -0.2417942 1.8487852 0.35438144 -0.43928295 0.6778263 -4.311415 -0.9906124 1.9946873 0.28968406 -3.6234777 0.35508144 -1.032404 2.0563686 -0.3973024 2.9939582 -0.95482016 2.4962993 -4.897095 0.72396344 1.5323288 -0.6623857 -2.7609336 6.724177 6.697698 -1.7132643 -6.1224623 0.3017005 0.8850426 0.9913342 -0.60930514 -1.7633754 0.13186987 4.7020936 -3.0247796 -0.4952368 0.20841238 3.7473583 0.6211382 3.4113166 -2.5590708 4.787829 -4.062509 -0.20676464 -4.3917403 -2.6415255 1.5918812 4.273742 3.585147	L-ribulose 5-phosphate is a ribulose 5-phosphate. It has a role as an Escherichia coli metabolite. It derives from a L-ribulose. It is a conjugate acid of a L-ribulose 5-phosphate(2-).
46937041	-2.3174868 3.5188675 -3.0767596 -4.153147 0.36001945 -7.070565 -5.5353904 2.9634275 -5.492044 3.5637496 6.958845 -8.852926 2.9702075 6.944011 5.092531 -1.5657551 3.119019 0.2251097 -12.591874 4.6641574 -5.0045347 -4.0901284 -0.3033311 -7.0918417 0.8610368 -0.200703 -0.35578907 6.452744 -4.2386127 -4.7579885 -2.0010962 -1.6569296 3.6164923 3.0170915 0.15631528 4.2733593 0.6965323 3.097509 1.3845302 1.4925581 -3.2313833 0.6339998 0.049000442 -3.973211 -3.8270438 -1.8230733 6.38192 -2.9968395 -2.1660702 5.8871055 6.0576725 1.103309 2.1568012 3.9305325 -0.07012805 0.26060113 -5.7741103 -3.2402964 -3.5342953 -1.6756359 -1.8246951 -3.3751328 1.3783872 3.9273744 -2.2418048 2.349278 0.62126815 1.0001827 -1.5587411 4.2227635 2.892046 2.6960566 -3.7683933 0.7598854 -2.990917 -2.3984451 -4.5486727 5.662515 5.412583 7.792116 -0.22663066 -3.4648833 -0.030650921 1.7932062 -0.37573454 -1.8845124 1.1202126 -0.98409045 8.242969 -1.2526338 -0.46937355 -4.368762 -0.6256965 1.0467923 1.1913433 1.6336514 0.6900053 -0.6976135 -7.202749 0.51367843 0.6396424 -2.5974581 -6.7238803 -3.6706233 3.7649152 -0.016106889 0.9958247 -3.0322988 2.0252924 -0.76216936 -3.216204 -3.3924332 -5.7959723 -1.5261614 3.9046073 -3.5972395 4.042989 0.5601105 1.5390916 6.9180923 2.2143717 -0.9395786 -5.1254435 -1.5005382 7.4538407 -6.27667 4.1637335 7.690039 -0.6861706 0.80649835 6.6183524 0.26442924 -6.9183497 1.118778 7.1354694 2.1631408 -3.6136844 -4.9082527 5.586791 3.4339287 -4.0552254 0.03127866 0.40637037 4.910991 11.760856 -9.293746 -2.3883455 1.3412677 -7.936677 2.2955039 8.463345 -5.3037305 -12.450246 2.5141582 -2.3442976 2.7342641 5.6278024 2.7304575 1.7160903 -6.11503 -3.9673655 0.1345502 -2.1746662 -4.204843 7.104557 -3.9823256 11.308139 4.290574 -1.1386567 -3.812576 -1.4917892 1.4957747 6.063391 -0.9034815 2.0914056 -2.504271 9.007632 1.1230495 -7.7640634 -3.2206385 8.112271 -2.0585744 -7.7560062 -3.099698 6.6301446 1.6367476 -6.8624735 1.683624 -0.091125436 2.3231971 7.679074 1.3322312 1.3905907 -3.2082007 -6.6537967 0.6014925 2.8675184 0.0002207756 -0.022993144 -3.1405456 -1.0965551 -9.396759 2.3920555 1.6778677 -0.2909031 -1.3247868 1.230185 -2.8861525 7.0163584 2.338832 -1.6185544 7.9060497 1.7391143 0.0062529966 4.780553 1.0069216 -4.1412315 3.5628767 2.5665243 -3.9205418 0.56016546 -5.391622 -5.5135226 0.25650454 -10.598429 1.1453413 4.195994 -2.5575337 -1.2011428 -2.1577678 2.7865798 8.856575 0.51605755 -3.022634 -2.460434 0.9677429 -1.8418121 -0.53794426 0.80385125 -2.5048783 0.8751409 -5.229399 -2.2146444 -0.41099796 0.16015214 -2.8981113 2.0022333 -1.8714179 -3.3258348 4.5872307 2.0357015 7.273479 1.8800945 1.1280627 -4.4874754 -0.26329634 4.7194123 -7.049611 0.698774 -4.8417416 0.016054586 -6.2049823 -5.5533442 1.8488069 -5.562434 -0.4703859 1.5240941 2.3160636 1.9717281 3.5448828 -0.11168207 -1.7372305 1.734543 10.204857 8.876064 -3.3605769 3.1605253 5.661657 0.9960857 -1.6590996 -8.65736 -6.9437613 -5.400313 5.5999904 7.682567 -4.1021676 5.4972224 0.4066245 6.3263636 1.0331101 4.470587 0.30538157 5.538383 -2.2829072 1.6105423 -3.4403553 2.7135243 0.87927145 2.8951163 3.746827	2-hydroxy-5-[(1E)-(2-phenylethylidene)amino]-L-tyrosine is an imine that is L-tyrosine bearing an additional hydroxy substituent at position 2 as well as a (2-phenylethylidene)amino substituent at position 5. It has a role as a metabolite. It is a L-tyrosine derivative, an imine and a non-proteinogenic L-alpha-amino acid. It derives from a 2-phenylethylamine.
2789	-2.341818 5.4900975 -4.595858 -0.9866413 -0.13089024 -6.397773 -9.094943 2.286795 -2.4529958 0.96206844 4.6906195 -6.585319 -0.11106384 8.909335 0.7802109 -0.97279364 4.253329 2.3418703 -6.9350305 4.3225694 -4.533264 0.5506023 -1.6467446 -4.4538565 0.6059365 -2.3235128 -1.7290261 7.421307 -2.3491983 -5.4737477 -2.5844696 -3.0916812 3.3341103 3.3528166 -1.0055758 4.576614 3.868895 0.16823849 -1.2011462 -0.107679635 -1.7019248 1.5465196 4.5085216 -3.446358 -3.2090082 -2.8516335 7.702719 -5.330205 0.59700525 -1.4230095 6.270726 -0.44277132 3.786021 1.8667789 -5.023609 -0.35842243 -3.952053 -5.5662174 -5.5731034 -1.0292208 0.8454504 1.792015 -1.9707757 1.6630646 -0.8474307 2.1727471 -0.7466858 2.8501453 -2.8019586 4.0273113 1.545382 1.0974019 1.4377279 -0.3096674 0.0096702045 -3.9460492 -1.6567342 6.310322 8.709168 8.024832 4.277305 -4.013252 1.6193637 3.0649514 -2.7078478 -1.8950136 2.0229847 -1.5027634 9.338832 -5.134616 -1.7399144 -5.646754 0.9955946 1.0347786 -2.0750227 4.47556 -2.6594594 0.0019464567 -6.785443 1.8238959 -3.809676 -3.9980552 -6.067316 0.4966942 2.2448878 1.7466218 1.193162 -4.161115 -1.1536037 4.1918616 -1.3793502 -5.036657 -3.673846 -4.493515 6.3444843 -2.5820713 2.0523307 1.6365395 1.2988132 4.639596 -0.043329753 -3.3213654 -4.7914557 -0.8936275 6.931415 -5.7863026 5.9970584 5.1584563 1.8114601 3.822441 4.718573 -1.7803395 -8.279912 2.5141397 8.000953 3.8050776 1.093552 -1.5105296 0.40450275 5.845065 -0.9645838 0.14373076 1.2951998 2.339852 9.118778 -4.0363545 -4.1257343 4.926438 -4.197281 -0.31143844 9.264167 -6.8776526 -10.822954 0.1762293 -1.716266 -1.6804019 2.3687105 -0.31032997 -0.2564473 -5.043593 -0.18452027 -0.5071411 -9.803928 -2.6298966 2.8522906 -4.8569264 12.092936 3.5026548 -4.316023 -4.8341227 -1.1059172 -2.5318239 9.176691 -0.7906096 4.700682 -4.4828224 2.6649227 0.7319974 -5.2667365 3.8752363 7.2499957 1.7527503 -4.629706 -3.880961 3.8798475 -1.1980824 -7.3322334 6.056642 -3.093824 0.63457006 9.395998 -2.6415715 1.0639637 -1.9474845 -4.9779367 -0.4625715 2.9144588 -2.3543198 -0.8997995 0.3562681 3.7288241 -10.326609 0.69821155 1.2919364 1.6866184 3.5643144 2.2084148 -5.71484 5.6590996 2.1768198 -0.22489178 7.106035 2.852443 4.338834 4.4832077 0.85267746 -1.9311873 -0.0078016743 -4.988041 -2.3478408 5.0943685 -11.673677 -5.70385 -4.676578 -6.66737 -0.6559601 6.3238993 -6.6288447 1.4085907 -4.7909136 3.7558122 8.398628 5.020053 -1.0197933 -1.9701927 -0.057242848 -2.08454 0.86989796 0.5821979 -0.35314408 -0.7582632 -9.001449 -6.630209 2.5726116 -2.9738667 -3.3838756 6.4561 1.9077827 -5.940236 1.1008241 5.1887746 8.99178 4.938119 -2.992392 -5.7173586 -0.78958535 4.457579 -2.1816287 -0.04025799 -7.1483474 0.48169935 -1.9062645 -7.531126 3.6867714 -8.230913 -2.220109 -2.582856 0.7364234 0.8902878 4.59174 3.4070764 -4.368645 0.71726954 9.822363 10.204877 -4.703876 2.7060857 5.446071 -4.134234 -3.3845222 -10.017295 -6.0342975 -5.9441895 6.1009035 2.6512291 -2.0252774 2.2792716 -0.6238558 3.279112 0.013570681 0.95179224 2.2497706 8.567485 -5.3797073 4.2152133 -3.6728237 1.9650818 1.9567934 0.66435075 3.224756	Clobazam is 7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics. It has a role as an anticonvulsant, an anxiolytic drug and a GABA modulator. It is a 1,4-benzodiazepinone and an organochlorine compound.
91828268	2.674624 3.7935476 1.4841721 -10.314163 3.6194034 -5.945038 -2.4305208 9.113326 -7.5559287 4.1191664 5.7644615 -11.143003 1.9803724 -6.781491 -2.815422 -6.5582805 -2.480165 7.1669817 -11.134077 -0.55756986 -7.624408 -6.0580645 -0.07847071 -18.91098 -2.1882768 11.631236 2.2608654 9.638352 -8.237992 -7.697212 0.91325575 -6.6316557 0.25756592 8.595547 6.987461 8.568417 -6.899082 20.082039 -2.566801 11.888672 -4.5656075 -11.8279915 -0.45778218 -1.9967139 -14.035112 -0.47347245 -3.913562 4.1464696 -1.3121296 9.0010195 9.080818 5.51112 7.54627 8.479042 6.4176316 -9.790566 3.097854 -1.9109565 1.7758346 -4.342329 -2.296925 -13.678194 2.299843 15.636631 7.87176 0.7788523 -1.2919934 -1.2512798 3.7924423 -2.1987321 -0.11337969 -2.535995 -5.993047 8.448456 -2.8315408 -0.47487783 -0.737219 5.9332647 1.2348127 1.6623192 -9.800951 -4.539427 -0.25290877 9.678212 3.7408495 -1.1323324 3.132933 4.4457655 14.688678 -7.42946 3.3335052 9.771348 7.3608108 0.19045079 1.8253968 -2.0576606 2.0689309 -1.4996064 6.2498684 10.308897 6.9474044 6.7431993 -6.981136 -0.905745 -11.185706 6.8818207 1.6810153 1.9340916 4.6281505 12.409745 -6.601201 8.643033 -10.204625 -1.8159778 1.7600526 -2.3074808 -0.5358457 5.517056 6.4083185 13.197795 14.537496 4.88376 -9.876558 -1.2859977 4.604121 -17.95636 8.8207035 13.163521 2.109022 7.9036956 15.498557 -9.243193 -4.6185594 5.6916547 8.71654 -3.7968993 6.244799 3.924462 19.007383 -1.5361028 -8.673938 1.3885372 1.2026658 7.472097 14.476638 -20.055922 -7.5588255 14.438973 -10.803528 2.093419 5.2927675 -1.0578699 -7.6686044 4.0531225 -7.9361186 4.8937306 9.419654 13.709242 19.037117 -0.7391318 -14.107023 2.5009537 -8.349755 -9.874059 10.01923 0.45895085 8.281653 12.818726 -6.7966747 9.115205 4.3882856 10.297804 -1.082664 1.542578 -2.9032683 -1.3629838 18.094185 7.351067 -17.788963 -17.766346 3.3473363 1.0963243 -6.547832 2.9724565 10.4539585 7.106681 -3.5085795 0.65103847 6.7784677 12.723038 4.470418 16.018436 -4.328328 -1.1417135 -2.2994127 1.9384811 1.407449 10.169119 7.6777205 1.2101874 -10.824677 -1.8589904 4.4847226 5.60567 0.4839491 -11.628266 2.173259 1.664268 0.27785537 1.5382882 -5.1732044 -0.5712606 7.503674 -12.622383 2.268248 -1.7782862 -12.097441 -3.004599 11.097176 -4.5365252 -4.3264093 8.98941 -7.8159637 6.5492334 -23.3822 3.2478676 -5.8594227 1.6432366 -10.065667 10.043573 -1.4176766 2.0169954 -9.77948 -6.3951154 0.5422874 1.6595175 14.487285 1.3066102 -4.939484 2.8480005 -0.4323422 -4.608337 3.5698178 -2.4641528 4.053159 3.2426112 4.367296 -4.022088 -6.153013 9.435299 9.558145 -1.6677549 -2.393598 2.8868992 0.34067643 -4.00666 8.967343 -10.057494 -8.9159355 -7.0036016 1.799388 -9.300604 -0.9704031 -5.3822536 6.41516 -0.609429 1.1074247 -8.871856 10.538221 -4.696416 -8.119759 -4.480665 3.6306522 4.7342277 0.61834025 12.560742 -7.065145 -5.7564974 8.120364 -6.1215863 -8.177788 -1.4692466 -2.7844896 -4.2730794 11.288716 4.7633758 2.3975143 0.3361004 8.897122 6.1283092 13.020222 1.6307985 7.881788 1.0025656 3.8736625 -10.875451 8.862225 -0.8439229 7.4496737 7.834539	N-hexacosanoylglycine is an N-acylglycine in which the acyl group is specified as hexacosanoyl. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a N-acylglycine and a fatty amide. It derives from a hexacosanoic acid. It is a conjugate acid of a N-hexacosanoylglycinate.
12310947	-0.03888768 5.451634 -3.413764 1.5838604 -0.3230681 -5.4701257 -10.2808075 -5.054058 1.5930848 2.4185743 3.4817724 -0.1311865 -1.5554963 2.3416784 1.3724169 4.704182 6.763432 -1.449556 -12.803096 5.1903048 -4.92865 -8.470085 -1.3317704 1.0715686 -4.2341857 2.4637046 -3.0044258 6.8378963 5.501091 -4.5693274 -4.3300447 -4.566261 5.5811844 9.868893 5.0568533 2.8013527 0.17691846 4.31199 1.0625793 -0.8726122 -5.7774057 -2.6872458 7.8283534 -5.419176 -0.86237985 -5.001622 0.43795672 -5.435181 -3.603647 2.055457 4.2478733 -2.5950785 10.004709 -0.85842526 6.721311 10.149248 -6.8367066 2.1226058 -5.566747 -1.1112106 6.607437 -1.3259232 -0.88154536 9.3130045 -1.9374901 -1.1072419 3.7675886 8.516106 -0.013270205 -1.1277539 -2.2950926 8.831023 -3.7646036 -2.1404042 2.083047 -1.4373825 4.207678 3.568428 5.8127155 6.750614 1.980166 -0.89868724 1.1830171 3.374353 -1.1617315 -7.027275 3.0703545 2.0297644 6.8794737 0.38465595 4.129432 -0.9974083 0.13225639 1.6700573 -4.6283417 6.102392 -4.3402987 2.982447 -6.4729266 -3.811658 6.325645 -2.9199579 -7.975835 -1.5763378 7.329626 2.3129292 0.30298558 -1.9194945 -5.130455 6.9460797 -2.5010312 -4.2829084 2.7278566 -4.7061 4.9608607 -2.7693787 1.4956603 1.4808606 0.42728084 1.0155662 2.1441565 -6.6054816 -5.7559514 -2.4121158 5.038751 -5.026477 8.025601 -0.008455239 -1.8510809 4.687614 1.6873014 -0.76778984 -8.667065 9.818657 9.2616415 5.0539064 2.5001457 0.6342405 4.2329135 1.5917851 2.8306425 -1.1542364 0.8215714 -1.6986103 1.5412757 -5.2141824 -5.7319245 5.710075 -4.782685 -1.8300315 -0.5975287 -1.1173013 -4.3249 -0.014626965 4.1464777 -0.3280816 9.659194 -0.44594443 -3.0303097 -0.8794743 -1.3338308 -0.6183844 -4.74435 -1.4848169 -6.0322537 -3.7113414 13.810385 3.6653485 -11.114011 -2.7880762 -4.2792187 1.9766002 4.1008205 -3.1196494 2.8451178 -7.2742424 0.7406864 -3.0925274 -0.36323947 2.0517921 -0.02753587 4.1669993 -4.985141 -3.3422527 5.0415683 0.3235998 -10.730339 3.5133321 2.4663527 -0.87846315 9.729967 2.5892026 -0.77389985 -1.6719317 0.6898478 -0.44675386 8.506409 -6.091628 -0.29254255 0.6843042 3.7729447 -4.1888914 3.8201852 3.5447633 4.1239305 1.6294067 2.1419423 -2.4251573 3.528712 0.61086416 -5.814705 6.15541 2.7468922 -5.2966156 4.856467 -0.43746644 -3.8293586 -1.940003 -2.2577474 1.0063262 5.411359 -10.824929 -0.9851348 1.3925738 -0.7354511 -5.0881 -1.5581737 -9.303667 6.3971233 0.29074055 6.176969 3.4967215 5.5977397 0.84012485 -0.3783793 3.8425188 4.923216 -0.4441998 -6.881236 1.0686338 -3.8010554 -1.3165603 -2.2164052 7.551365 -7.820322 -5.977362 2.6334338 1.4843355 -6.8019953 -7.377065 0.8893714 1.3073295 -2.2763915 -0.051579364 -0.019319355 0.7477431 3.9064565 1.3281772 2.3359895 1.3893342 -2.6281831 3.9409716 -0.5009861 0.82440436 -4.858181 -6.8945503 0.15794638 -1.781135 1.1737578 -0.57072616 2.01254 -3.017697 -1.0979706 4.81878 9.962888 -5.9274945 0.5513317 5.214497 -4.954546 -1.6963487 -7.1322722 -5.835427 -0.23136604 4.078537 -2.3199847 0.6749623 -5.55041 -1.0198419 0.016896904 -0.852135 0.37647954 2.259361 4.9550023 -3.8927886 3.341938 -1.5514588 6.4101534 5.8682647 0.36423552 0.6954187	Aldrin is an organochlorine compound resulting from the Diels-Alder reaction of hexachlorocyclopentadiene with norbornadiene. A proinsecticide (by epoxidation of the non-chlorinated double bond to give dieldrin), it was widely used as an insecticide before being banned in the 1970s as a persistent organic pollutant. It has a role as a persistent organic pollutant and a proinsecticide. It is an organochlorine insecticide and an organochlorine compound.
189008	-2.3815289 3.0504649 -1.0700177 -5.393944 0.36543685 -7.1218386 -2.7965212 2.8946626 -2.4719665 -0.35249296 2.5261402 -7.041276 1.7819686 1.9809264 -0.34272373 -1.8820732 -2.3050015 -0.2901395 -8.43847 3.8131936 -7.071513 -3.2171652 -2.6539593 -4.708594 -2.919478 1.0618005 0.9320456 3.6945226 -3.8256824 -4.902865 1.1663795 -2.8342128 0.86470526 3.3170083 2.510412 2.7871685 0.5970963 2.4242792 0.18591014 5.0208054 -1.6716344 -1.3941723 -2.0723364 -1.242152 -7.433126 -1.2054757 1.6328703 1.2488467 -1.144887 4.098697 4.151667 1.4761192 1.2403408 3.041732 2.4072733 -1.2657338 2.519448 -0.37678027 -2.6635983 -3.173119 -2.5452752 -4.4758897 5.7663627 5.1061506 -4.7131495 3.1316154 2.9786837 2.5503125 -0.27893966 0.2652587 -0.36776224 5.737302 -5.7096415 -1.9424672 -3.5018039 1.0433087 -4.3835416 -0.16187131 2.0629833 7.100686 -3.2194893 -0.0082791895 -0.23090474 4.6996365 2.3489292 -2.3341446 2.8417428 2.3900347 4.9749436 -0.33895493 -3.2457907 -0.65423536 -1.6549104 1.3445203 -1.2216158 2.6031108 -0.4769871 1.6785029 -5.333215 0.77596027 0.9780104 1.2432556 -2.961367 -3.5138247 1.1221204 -3.4280667 -0.40149418 -0.19964361 -1.646729 3.2437236 -2.4327528 -6.0252104 -4.4400992 0.13383745 1.5171376 -1.748307 4.0005655 4.3843565 3.7255805 4.954547 1.9111822 -0.108227186 -5.43892 0.760939 3.4888272 -5.435561 7.917167 7.52968 1.4885988 0.51827914 9.168641 0.4115228 -6.0829864 3.999617 6.2839813 -0.16216177 -1.7320607 -2.5111485 9.541004 2.2495964 -1.2264478 -1.3927035 1.1955814 5.2653213 7.4622655 -9.686512 -0.9659836 2.917055 -6.7539945 0.43581894 2.354983 -0.3746441 -8.329806 1.8233408 -0.2849298 -1.2112235 4.979621 2.629506 4.179346 -3.9545019 -3.6816194 2.0831988 -3.310135 -5.892207 1.6779059 -7.342454 8.203453 2.2659853 -1.6770531 -0.95657694 -3.8509753 3.151266 3.1809905 -0.29983366 -0.2836529 -3.8746047 7.686063 5.5221124 -6.61184 -9.173746 5.3351026 -2.0912974 -3.4327946 0.6519679 7.5462985 0.9550847 -3.9964762 2.4863696 2.1381228 4.314372 9.554325 5.7086773 1.380854 -4.957462 -2.310332 -0.14411655 1.2402503 0.87884426 0.84383357 -2.9528337 -0.7032274 -4.726104 2.1654627 2.5386133 -1.5422512 0.9739015 4.105216 1.4130296 5.956349 4.416252 2.5120485 1.7094576 0.83935183 1.5088803 2.6125484 3.0859153 -4.2787995 2.0613341 1.843129 -0.120327756 -0.11070598 -1.9281116 -4.5445695 0.9932406 -8.506964 0.144775 -1.4208934 -0.38164118 -3.7118142 2.2156534 -1.1415334 4.5713816 -3.8152113 -3.4383528 3.5592942 1.7532034 2.643237 0.30025786 0.30234754 0.6627928 1.4365977 0.069308795 -1.1549265 -1.0412519 3.0937264 -2.876864 0.17589758 -0.20313793 -3.6701925 1.2970027 5.0753074 3.5516908 -0.6691758 2.9243097 -4.4667673 1.1367286 5.4691358 -4.80118 1.4025309 0.29477605 0.18689358 -3.3309784 -2.1490443 1.1391358 -0.08689741 0.98007435 2.7402391 2.1052155 4.2837763 -1.1561177 -0.9809898 -0.678493 1.0238984 5.1732044 7.415285 -3.8340404 2.095855 1.9399909 -2.9339647 -2.6395757 -4.2131224 -1.3602417 -2.2892642 4.363831 6.7763896 -2.605148 0.44141516 0.7672054 2.743723 -2.2061987 8.523578 0.33676663 3.7154622 -4.993566 -2.5665514 -4.338138 -0.12613273 0.59502476 2.6352234 1.9015903	His-Leu is a dipeptide formed from L-histidine and L-leucine residues. It has a role as a metabolite. It is a tautomer of a His-Leu zwitterion.
90659846	3.6354847 3.3762994 2.8062036 -12.409344 3.8104374 -5.9325767 -3.1479623 9.401967 -9.100484 5.056017 6.902995 -15.09027 1.108804 -4.730489 -3.46807 -6.55472 -5.2261763 8.528351 -12.212617 -2.2192974 -9.336833 -4.7327485 -0.17887738 -22.017168 -3.7283611 13.634226 0.3348577 13.8219 -9.451236 -6.5612497 2.7415922 -7.6396976 -2.0565498 8.25104 10.981744 8.72869 -10.462107 22.711235 -5.1066256 11.094724 -3.459039 -16.615995 -1.070518 -2.5359204 -15.577955 -1.2869571 -5.1306453 5.850411 0.003059402 11.585367 9.732493 5.56201 8.381411 8.412517 6.5625243 -13.023443 2.798756 -2.0713825 2.0315294 -4.858035 -4.6327415 -17.934622 1.6428683 20.509401 11.51128 0.39116138 -2.3364754 -1.602241 3.4413614 -3.9439023 -2.0913103 -4.673989 -5.9953594 10.223588 -3.108026 0.35861304 0.42068112 10.277232 1.4985286 1.3668425 -11.272513 -1.4620799 0.774915 10.614314 3.8045805 -0.3950976 6.704312 3.7787817 20.184391 -9.02059 4.312458 11.214124 9.215614 -3.699361 1.9002305 -1.8603861 0.80201083 0.77608395 7.9324536 14.4404545 8.332088 8.827964 -7.7245717 -0.14007571 -14.177012 9.404811 3.5792608 5.040761 6.4090796 14.490491 -7.3580413 10.550652 -12.314166 -2.6694674 2.663157 -2.6004944 -1.577299 6.2172737 9.385246 16.803808 18.739626 7.9252915 -13.069733 0.42879176 5.090123 -22.413557 10.096764 16.10792 2.533382 7.723588 19.261978 -13.205756 -5.8784914 6.153531 9.268351 -4.4991765 8.619061 5.333112 20.580349 -3.4224725 -12.997197 3.0488636 0.66338444 7.22662 16.50944 -23.498133 -9.318347 17.288502 -12.782099 2.5577805 5.438769 -1.2366924 -9.654128 5.667398 -9.243221 5.9010706 8.945067 16.59596 22.511936 0.59710836 -13.519293 3.0008075 -9.785157 -12.609886 11.689707 4.0310736 8.404765 15.7870035 -5.9769554 11.444994 6.015763 13.911828 -3.6336985 1.0084412 -5.1168942 -2.5568695 20.672537 7.893764 -22.016027 -22.92867 1.662669 2.500167 -6.663478 1.9101368 11.569143 7.6962023 -2.567501 1.3424995 9.152521 15.629972 3.2679064 20.200697 -7.0416975 -0.5174056 -1.0233234 2.544028 -0.29703456 11.322498 9.240974 3.371197 -10.969652 -1.6865923 6.3007927 6.3456154 2.9216602 -14.719594 1.4274817 -0.0052579343 -0.28038004 0.22109456 -6.80489 -2.2146034 8.24684 -15.363163 -0.7785075 -2.369881 -11.826662 -1.4513097 13.345785 -6.7804055 -6.069851 7.772861 -8.238407 6.894388 -29.53639 3.319098 -8.393084 0.2060023 -10.427972 13.62652 -1.28946 2.5121653 -9.311354 -6.339629 1.31232 0.40112045 17.817295 1.5587366 -5.5856376 3.3572257 -3.0649405 -6.06325 6.3893323 -4.398236 5.545318 7.8382115 4.5390406 -5.524564 -6.949525 11.520408 8.710115 -2.7373297 -1.4580443 3.9346817 1.8011534 -5.3586698 7.8887463 -12.572986 -12.068798 -6.3409295 1.0650403 -8.462598 -0.7405877 -6.437665 9.95166 -0.4284635 1.8293953 -11.581913 12.340223 -4.0489397 -9.013879 -7.8384953 1.1456323 2.986454 0.96384734 17.292755 -6.3887615 -6.808583 12.506818 -8.131307 -9.149026 -2.7485883 -5.423104 -4.405618 13.987446 6.0106945 1.706557 0.20245478 10.072831 10.028261 12.373552 4.948484 8.13988 0.22279885 4.895194 -12.411082 10.182586 -1.0601016 6.4999437 8.88259	32-methyltetratriacontan-1-ol is an ultra-long-chain primary fatty alcohol that is tetratriacontan-1-ol substituted by a methyl group at position 32. It derives from a tetratriacontan-1-ol.
10575150	2.369947 9.290147 -4.3670535 -4.1024456 -6.487595 -8.850174 -9.398608 1.8684314 -0.7697784 5.795879 8.967161 -9.735461 1.2010219 11.451543 1.8584135 -3.107325 7.970049 0.4056667 -17.981289 5.7758336 -3.4098878 -10.966931 -6.5687346 -4.2011967 -7.413388 -1.9103888 3.022461 14.127594 -3.4383037 -8.060435 0.4479367 -4.3493967 -1.4790213 6.489398 11.228673 4.583253 0.025543675 4.215636 -0.43631798 0.79733545 -2.6684065 1.9184723 3.9316664 -4.414028 -3.3311217 -2.9198167 1.9272904 -2.7012691 -1.4427247 3.1590886 10.408855 -0.8123437 3.000786 2.959633 -0.71327186 1.4945253 -3.5426564 -0.1531495 -1.0047982 -3.2002614 2.9853146 -5.1073 -4.1406746 8.677293 -2.5193374 1.5137736 6.221339 7.389152 2.0061555 -2.22637 1.819033 2.3031416 -7.3426614 0.110654265 0.8141456 -3.4611204 -7.9093046 13.390702 6.546132 10.685636 -4.551751 -3.408657 1.342471 9.069572 2.3396063 -6.11478 1.275597 -3.386375 13.996027 -6.9484096 -0.070894904 -1.3064411 1.968453 0.06798476 -5.4832873 4.458369 1.8653903 0.83719754 -4.7848053 -1.4477409 3.106274 -7.9835787 -10.671789 -2.6721244 4.7707167 3.1396282 -0.6088174 -4.27189 -2.2913444 3.8577697 -4.0884833 -1.8881999 -5.185023 -4.3024797 7.2451262 -1.8490115 -3.5981245 2.176012 6.4456716 7.793613 4.171057 -2.721349 -3.5345795 -1.3329961 5.889291 -13.403588 11.832646 6.89233 -3.5572343 6.1889296 7.3398385 -0.15710863 -10.166731 3.9953344 13.788622 0.28580922 3.0226345 1.5068481 8.928753 10.530138 -1.6514813 0.24236153 -2.35354 4.234067 9.211556 -8.658612 -6.127774 6.999516 -5.239914 -3.2596412 1.8077823 -1.8911477 -14.06034 4.100882 1.7119964 -2.5568728 6.071774 7.0580645 6.3092475 -6.0885925 -7.4208074 5.440122 -2.751129 -4.528233 2.4572444 -3.820022 13.218483 7.6676655 -7.510332 -3.3530638 -1.5115201 8.106559 4.6073627 0.9099771 -3.8836899 -0.2995264 6.8167415 5.139938 -1.9562832 1.8483251 0.9629717 0.34536144 -11.818669 -5.178956 2.4813023 -1.4129075 -9.017748 4.031967 2.1850235 2.33177 6.5256004 7.492157 3.6954384 -2.8482027 1.4866934 2.4156885 10.001193 -0.9189342 3.0441651 3.4404953 1.3215779 -4.3290057 0.41251186 6.0914974 2.8134012 2.0946064 5.115663 -7.4317985 6.6589603 3.1628997 2.5538855 4.1461897 3.0232067 -3.5684824 3.4079292 0.3552343 0.39269757 -2.2864127 1.0343778 -0.7305892 1.8795271 -3.7078876 -3.3131776 2.3507078 -7.9851527 -1.8761979 -0.61565864 -1.881491 0.111573175 0.43957025 5.1947865 5.5026546 5.5211754 -4.5437784 2.4548697 -1.5825777 1.3066205 -2.820755 -2.8152618 -9.158248 -5.972326 -4.543109 -5.609368 0.07212354 -0.176595 -2.0016344 -0.8084396 1.7889985 -5.6275163 -2.776885 7.9855995 4.7029014 -2.02306 1.3434393 -0.38516366 1.1513811 6.743245 -2.412241 -0.94525766 -3.2536066 -1.2207289 -6.6183453 -5.4711785 0.10305637 -3.9365234 1.2062725 5.345662 -0.13810238 3.9627104 0.5772131 1.2145188 -3.5092838 -1.334649 7.1373186 6.2903543 2.1843584 2.0292215 4.7825594 -0.0022638738 -5.0028462 -12.719152 -0.007661015 -3.3783498 7.372199 4.9288445 -2.312777 -4.7592463 1.1396606 6.8819175 3.2374983 2.8609653 1.1303971 10.832523 -0.9433333 -0.33096522 -9.467623 4.0166926 -0.6898787 0.38412577 8.116944	Fleephilone is a organic heterotetracyclic compound isolated from the fermentation broth of Trichoderma harzianum and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an organic heterotetracyclic compound, a beta-diketone, an organonitrogen heterocyclic compound, an enone, a cyclic ether, a carboxylic ester and a secondary alcohol. It derives from a 3-hydroxybutyric acid.
122198195	-2.1419902 2.3478274 -1.0267938 -2.5095973 0.9543643 -6.509981 -3.166025 2.1877208 -1.3079073 1.7537813 4.935306 -2.776677 -0.087318406 2.4816153 3.6146278 -3.9053156 0.1906569 -0.98984677 -6.896492 4.237041 -4.252495 -2.8386207 -0.7766047 -4.1480293 0.119243264 -2.1977465 0.85470736 4.0227494 -3.189072 -2.67067 -1.7138519 -1.8854873 0.7210492 2.8551931 0.12839735 3.7778986 0.59383446 3.2232494 -0.030544937 -0.38833565 -1.0724587 2.1923563 1.6842804 -0.36589223 -2.1609654 -1.4952877 4.7481666 -2.4082918 -2.184756 4.282359 4.969308 0.7300939 3.8850474 3.3760138 -0.837149 0.34277695 -2.3242736 -0.7583445 -3.5001252 -1.0947281 1.3076276 0.4764085 -0.42034146 -0.0091436505 -3.5117302 2.9214394 1.045841 -0.06435257 0.34336388 1.2462685 1.6190635 0.4009955 -2.4665105 0.5437768 -3.1446564 -1.5512999 -5.4579983 4.2724547 4.3504395 5.400679 -0.20856471 -3.157979 -1.216249 1.2599028 -0.27389437 -2.1701107 -1.6443675 -0.2806022 4.858086 0.2653519 -1.2952101 -2.3822339 -2.0913234 3.1682906 0.3530602 1.0046169 4.146324 -1.7367436 -3.6103542 0.80807024 -2.086787 -1.0026289 -4.375312 -0.8282608 0.63690597 0.06974874 -1.5892371 -5.0676503 1.6025052 1.5562865 -5.9348807 -1.8778764 -2.073123 -1.3338871 3.656884 -1.5489619 2.4060264 2.3265939 -0.48552984 5.7613196 2.946044 -0.95254296 -3.0135467 -3.2381096 5.5703588 -4.494125 5.6314087 2.4016438 -0.33202332 1.4882897 3.1900609 -0.09674066 -4.336514 3.9051566 2.858653 1.4866945 0.5950206 -4.13035 2.9449143 4.1592326 -2.4740336 -0.8047822 -1.1335077 1.5109136 7.996377 -4.2081676 -1.678043 2.670666 -2.5647366 0.0030258 5.0963783 -3.3913083 -4.0342684 -0.21418667 0.58721066 0.17469858 2.464408 -0.9634527 2.2672844 -3.0273218 -3.0151703 -0.3040219 -4.3669405 0.30263194 3.1854389 -2.7432866 5.5053716 2.3645864 -4.430547 -2.0981975 2.273178 1.1491848 4.423229 -0.42019242 1.6075056 -1.7817122 5.410515 4.122293 -3.4176931 -1.8065178 3.276206 2.746217 -3.301931 1.0947438 1.6748902 1.7394347 -3.3961344 2.1822202 -0.30922058 0.98323715 4.457959 0.79468536 1.6761421 -0.10791611 -2.9559944 -2.4553952 3.5243971 0.41492647 -0.35830152 -0.98854154 -1.7491703 -6.946299 3.255078 4.0589256 0.41478896 1.534713 0.33298782 0.18943477 3.3122907 4.1262584 -2.555321 2.7674713 -0.9286667 0.9782663 3.0072863 0.7616236 -1.992431 -0.32570952 -1.2459319 -0.77118987 0.32799518 -1.788318 -5.586175 -0.076990396 -3.0741048 -0.6683059 3.7422495 1.0985508 0.75094116 0.040528446 -0.2825532 6.5720935 0.2854636 -0.92545676 -0.58758545 0.42917496 -0.038297385 -0.17055468 -2.2557087 -1.3796666 1.600877 -1.574729 -1.0776997 -1.4643668 -0.4049877 -0.5376729 3.871608 -1.4814775 -3.04596 1.2521604 0.20968221 4.1700377 3.6063232 -0.682312 -4.5901203 -0.553606 2.1259468 -3.2128673 1.3726559 -2.837582 -0.10223825 -2.8669615 -1.041758 1.6807914 -2.649618 -1.7493088 -1.6833405 3.5901992 1.1578288 2.866242 1.5479056 -2.0617878 1.9542989 7.479684 6.973265 -2.4637535 2.1187015 1.7896844 2.8833194 -0.43159208 -6.107 -3.4616308 -3.2537405 4.5315957 5.6092 -3.4171524 4.574078 -0.81174636 4.925528 -0.14581831 5.4777956 -1.1328591 5.306503 -2.2593753 0.81436354 -3.6407728 -0.6806145 0.26943877 2.963764 2.5839338	2-acetamidophenol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of 2-acetamidophenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-acetamidophenol sulfate.
72193703	3.2323873 8.901417 3.1498685 -1.089832 0.021247283 -13.96132 1.3286808 3.552687 6.8663745 3.6832807 3.5785031 -3.8802722 -6.6298227 5.976276 1.6306953 -2.5577147 2.2988963 -3.2663357 -13.524518 7.064014 -8.0319 -10.221247 -8.102427 -2.4472463 -8.514094 2.4241965 1.0523397 3.4864287 -0.5303778 -3.4570527 -1.5064884 -1.0366603 1.51924 5.131133 11.650855 1.1053929 0.36054224 6.0251393 -0.45930958 0.5426519 -9.073011 1.031127 -2.7297242 -2.5274782 -4.1460247 3.3048358 2.4447427 1.2463899 -3.159689 6.4895453 9.899835 -2.713908 7.5212593 1.1418763 10.807356 -1.2194817 -1.7135255 2.518854 -6.4283743 -2.754883 5.3398147 -5.2431407 1.4005575 4.320692 -1.0896746 1.8206977 2.7179537 2.284115 0.73955274 -5.303827 0.7182926 3.7744434 -7.8860073 1.9746569 0.05354043 -1.9904189 -11.26767 5.0959926 0.72172475 1.018147 -3.340155 -7.6642027 -3.3027298 -1.248731 0.3003199 -0.6360331 8.584849 3.5930054 5.2235575 -0.5886351 -1.0977273 -1.1568049 0.16401188 -0.569944 -3.7401617 0.22789001 10.043484 0.42130035 2.6615052 -1.7082379 7.361945 2.0608134 -7.9764953 -1.8136972 1.5001099 -1.2510046 -0.19646981 -0.4824314 4.542928 3.6397383 -7.9830313 0.41244262 1.8978107 0.6692426 10.38701 -2.07278 -1.5941654 -0.72787666 7.308123 3.1732702 8.808528 -0.35002697 -13.0306015 -0.8478273 2.6734154 -10.258675 9.630492 7.0491095 -5.0927467 6.3711925 1.4593849 2.7706208 -6.8662786 7.2683234 12.632699 2.9575703 8.395686 -3.6345644 9.240624 6.8891687 -1.4259509 0.27785054 0.40859103 2.9716408 12.643234 -4.9528313 -2.0039542 10.997478 -6.4010563 1.591212 7.749589 3.2288973 -8.744457 -2.3342144 1.0616391 4.1730905 11.543141 6.8336563 9.904909 -2.4984612 -7.8782253 4.106886 -6.9456477 -0.76325226 2.9369373 -4.7415915 14.372104 2.6203816 -9.887677 -0.4925252 7.1132927 8.980049 4.921481 -2.3525848 -0.8351244 -0.76816934 7.5077972 6.0345206 4.856672 -0.17279142 -5.9703207 2.2393985 -5.900697 -2.0830548 -0.6020793 -3.6486642 3.5847611 -3.9570098 2.1354692 -0.79421353 3.488283 7.0321603 2.971831 2.4961882 -3.4650872 2.735683 2.8837607 0.18323958 -4.0841455 -0.37117374 -3.5987368 -2.4600103 5.732635 8.616239 4.573161 3.1300664 -0.46071166 2.7040281 5.2775936 8.6517315 0.75269157 -1.1943976 -4.932832 0.036683507 -4.01228 1.6424302 -0.46328616 2.2533877 6.6603785 -1.7375503 -3.3342488 -4.405674 -1.0554186 5.433941 -1.5745215 -9.054129 -2.7212815 -0.17250864 1.4912678 -0.659225 -0.34605113 4.2177367 0.8332021 2.131006 -0.94177866 -1.1635618 8.53501 -3.671481 -3.698956 -2.5666301 -0.1311848 -0.29453927 -0.9867982 -2.5241258 8.4433975 0.6899465 -1.2554064 -1.0080086 1.6429785 -2.4763699 2.0625799 0.17348725 -1.8999913 2.8748524 3.692561 5.5820885 -1.2515655 -8.833083 -2.2128758 2.6188345 -2.6881433 -1.0503558 2.757578 -0.823141 3.4362786 -2.0906405 1.7976742 0.79266536 4.0813565 -1.6377518 0.37991536 3.8428936 3.9434533 -3.467573 9.967101 7.534229 0.66377795 -8.885328 2.6656122 4.2016444 5.219417 -5.6312966 -3.6654806 -1.3485636 5.3852563 -6.515077 -0.7055168 -5.222166 2.5554156 0.548832 3.5573416 -1.9715443 7.9422364 -2.1682122 1.8740276 -6.541072 -3.9758925 0.86289996 5.758824 3.1800447	1D-myo-inositol 3,5-bisphosphate(4-) is an inositol phosphate oxoanion obtained by deprotonation of the four phosphate OH groups of 1D-myo-inositol 3,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 3,5-bisphosphate.
22179	-0.77965844 3.6428523 -2.1754227 -1.0294647 -1.6027323 -5.7038836 -5.4010973 -2.000936 -0.20839544 0.23947693 7.1565957 -6.8673077 0.42853534 13.515634 6.223381 2.7327735 7.0762324 1.9819088 -9.252373 7.450758 -3.5618691 -3.9485667 1.2108833 -6.0514164 -0.28102118 1.5954115 -1.8346 10.39338 -1.431185 0.36104146 2.4261992 -0.24730968 5.592351 5.7452903 1.9511542 2.0597858 -0.510451 1.4593499 0.045757428 -4.0472817 -1.4564608 1.8352455 -0.98340845 -7.6036043 5.5116844 -5.5187216 6.875872 -6.3352365 3.4354963 5.852973 3.8230903 -3.2009115 3.4893975 3.2826548 -0.72347146 4.6104465 -5.064281 -1.4568685 -3.86585 -2.1603162 -4.0226417 -1.8296344 -3.83021 4.731217 0.95332265 -4.9359093 0.84242475 3.0480137 -1.3273501 3.1768053 3.040185 1.6030532 -0.42083287 -2.020247 0.23052885 -5.321536 -7.7718577 11.894077 10.404775 8.333706 -0.062248066 -4.4550104 -1.4783621 1.6676522 3.1938124 -2.6416261 -2.194965 -5.5803943 13.531868 -5.1305294 -1.0158567 -4.495219 -1.9531789 0.031324893 1.629098 4.6273675 -0.40627545 0.751596 -2.6986208 -0.3822027 2.2247856 -11.30682 -7.7297373 -2.4888701 6.1398664 2.4079556 -2.1814055 -6.28206 0.6850538 1.9302247 -3.8106756 -2.3944848 -1.9530618 -0.0017842352 8.855282 -5.365297 0.9611744 -1.1185185 3.2696197 5.387339 5.1805396 1.1609299 -4.7390165 -1.470507 10.3724165 -9.274981 8.203931 4.3587756 -5.8807826 4.5680904 2.8523455 1.18047 -10.524853 0.98627985 12.075818 6.338382 0.50859034 -0.7226803 3.7770095 8.487511 -5.8113413 -2.4679985 -1.9682846 4.665373 6.1950626 -6.240824 -3.3634257 0.72660047 -5.466205 3.5311604 5.169879 -2.488426 -13.440654 2.6176565 -3.6276305 1.8863502 8.008706 -0.023425832 0.07913628 -7.9564743 -5.068397 0.6418528 -4.1487184 -2.8860993 6.2606015 -5.023196 9.0219 5.728241 -1.5656579 -3.8219981 -1.3753057 1.929454 4.8039103 -2.4851432 1.9710864 -1.4867722 0.99243087 4.2013717 -3.3006368 4.584542 3.9426506 -0.5862566 -7.2843437 -3.8532736 5.6848574 -4.707447 -4.738692 3.46289 0.1459266 2.9372182 2.7122855 0.2606371 2.9897327 -0.49521 -7.067926 -0.27494425 3.6035929 -4.1419325 -0.53727376 -0.95321566 5.8467865 -6.0272913 4.753834 2.4167848 0.62642026 0.9359395 -2.4102714 -1.230468 1.8008103 2.593597 -1.4434711 5.9314203 0.2748397 -1.2257034 5.320441 1.3500797 0.9181507 2.8315282 -1.659761 -1.6664021 6.318558 -8.142439 -4.310656 -1.06477 -6.1422544 -4.845002 5.747715 -3.856156 0.7209872 -4.719907 4.267545 7.711604 3.1139843 -3.1694686 -1.8539863 1.4966829 -1.5665718 2.1750915 -0.11236607 -2.8092277 0.23754957 -7.9050922 -5.635852 -0.0001763627 0.23995596 -1.836652 3.8954313 0.5813501 -0.6176694 -0.0015525669 0.14959508 6.6564913 5.27521 1.2312584 -3.2536361 -0.6313945 3.6011603 -7.697493 2.0204706 -4.7536173 -3.388517 -4.342198 -5.501744 3.5933168 -9.566974 -1.1897844 -1.0434508 0.4223283 2.1012683 4.971625 2.1238568 -3.2300963 -0.37599218 10.577016 8.787393 -4.426546 3.8366313 3.0891352 0.59774256 -3.039031 -11.916289 -7.002786 -8.012981 6.1103964 6.5724764 -7.3681717 2.4041815 -0.17894095 7.4144926 0.5356501 -0.5814998 -0.9600247 8.662302 -2.2748325 1.5373594 -5.7814717 2.0282059 -3.9571464 2.5954854 6.0586586	Laurolistine is an aporphine alkaloid that is noraporphine substituted by hydroxy groups at positions 2 and 9 and methoxy groups at positions 1 and 10. Isolated from Litsea glutinosa and Lindera chunii, exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of phenols, an aromatic ether and an aporphine alkaloid. It derives from an aporphine.
20843360	-2.5122733 2.733169 2.0901642 -0.4627423 2.127111 -13.544682 -1.0983328 0.38125387 3.1221414 6.3873005 2.3246932 -7.772893 -3.4780014 5.3204417 5.5375977 -3.7161539 1.6257378 -4.7852674 -17.805698 7.947434 -7.0866976 -7.723882 -6.7617497 -9.098633 -4.6412725 4.1295395 0.9803653 7.7438774 -6.1137004 -6.6150255 -3.377957 -2.7239993 0.52599585 9.753528 9.892629 2.5113258 -8.222186 10.498527 0.81576335 2.5542529 -4.689291 -1.6287159 0.96567184 6.9001846 -6.857311 -1.2362838 3.141755 1.6360923 -2.817666 12.678975 6.169654 -0.1447542 9.303081 4.424144 9.301884 -0.8710574 -4.2392287 4.4435472 -1.7964575 -3.1065044 1.5583122 -9.12586 0.5285392 7.3111076 -4.6537747 -0.2500558 0.34086317 2.2231853 -1.8510048 -2.7409844 2.4035654 1.437148 -5.721868 2.0849607 -2.1930094 -5.0885544 -11.387676 6.2849746 0.56818 3.1811132 -4.870765 -4.045049 -3.096168 5.424477 1.206862 -1.1921885 1.9969826 3.699253 6.169714 -1.5764886 -0.44936535 2.8942986 -0.3068394 3.825499 0.33750936 -3.3902407 6.6990204 -1.055367 1.1427687 1.8769221 1.3789159 4.4402714 -7.9464035 1.897812 2.9019065 2.2030985 0.20852154 1.1043159 2.804579 6.0535336 -8.856098 4.0922246 -1.5587542 -2.7497537 4.658853 -4.1454515 -0.6465181 2.7816315 5.9461308 9.372504 8.467901 2.7162504 -7.52746 -5.06358 5.750922 -11.688067 12.075869 4.6810746 -4.48085 6.9170055 4.403086 -0.5888329 -4.5283203 10.6275 8.248944 -0.56503874 4.344516 -1.9078183 10.118501 6.8920164 -8.0547 1.0895352 2.6683733 4.069748 18.655678 -4.0639076 -6.0916114 10.955757 -8.873702 1.8595359 5.611636 -0.7224115 -4.4888844 1.0915191 -0.57159424 3.6650965 7.1221523 6.4896846 13.5994005 -2.5125482 -13.37125 2.044304 -6.898555 -0.9982788 5.0435634 -2.3746052 14.97868 7.299427 -6.8190303 1.2130529 5.3276534 7.9590926 3.8010845 -0.29727975 -1.8751268 1.174323 13.366269 10.167262 -4.497774 -6.3574767 -2.6853755 4.1788173 -4.4735084 -0.42789182 3.2756615 1.6077871 -0.87575066 -5.0515556 4.825877 2.9096 7.130673 7.5586925 1.3654655 2.64279 -3.1081307 3.3154304 0.9856914 2.8640134 3.4931219 -1.1666251 -3.7337074 -6.548107 6.3742943 9.018393 2.329072 -1.8480561 -1.1461699 -0.46860322 2.9331896 4.474296 -3.2710457 0.021455422 -2.360572 -2.7915087 0.0027470887 5.9391155 -4.477898 0.30986872 3.489343 -5.3638563 -3.998904 0.048564196 -2.1554942 5.977037 -10.057805 -4.9367957 -3.8729982 1.8090885 1.1428299 4.325618 2.5236313 4.4782453 -0.6022914 0.6942253 -1.9617507 0.71485764 8.926891 -0.4419417 -7.9864044 -2.737615 0.7404688 -4.1916385 2.2527702 -2.9904852 2.9724593 2.1298118 6.530909 -7.805386 -3.3053825 1.5778179 2.84726 3.2736745 -1.9172239 2.6933632 1.7442005 3.0900822 3.435839 -11.910953 -5.4177322 -0.38672063 -0.08121541 -6.0193686 -1.8555106 -3.498681 1.0722089 -3.251714 5.4025116 3.3989756 8.7286825 2.0676653 -1.6853278 -3.3718507 3.0830886 9.305855 10.812732 6.313594 0.9654849 -4.53458 5.7562222 -3.0645318 -4.3712907 -4.1223865 -3.6852558 1.326247 11.693574 -4.760305 1.43257 -1.6180562 10.758394 5.793206 10.389241 -2.2441134 10.993672 -1.503935 2.8587632 -7.9983964 0.2502337 0.32481045 8.977642 2.3382099	Glucoberteroin(1-) is a thia-alkylglucosinolate that has a 5-(methylsulfanyl)pentyl side chain attached to the sulfonated oxime group. It derives from a pentylglucosinolate. It is a conjugate base of a glucoberteroin.
46878478	1.2146261 5.852227 3.1826265 -0.5259986 0.071889706 -11.227777 0.563401 1.7014183 5.9632053 2.8648434 1.513492 -3.5013535 -5.491408 4.5960298 1.9352317 -2.3073456 2.0658822 -3.1482687 -11.870134 5.897625 -4.913992 -7.978992 -6.81525 -2.4407568 -6.1249914 1.3762957 0.5186049 2.7213142 -0.09275228 -3.0373921 -0.19497819 -0.9058319 1.5776241 4.465218 9.481715 0.78274536 -1.0631514 4.8838634 0.31110042 -0.12882745 -7.1289287 1.3429153 -1.3580247 -0.6158737 -2.5478475 2.0799983 1.3205131 2.08461 -1.4351732 7.6187525 6.096118 -2.2047093 5.404125 0.6334298 7.853748 -0.6096371 -1.3756589 2.7173607 -3.5812995 -1.8371712 2.7507865 -4.119048 0.8388981 2.9838088 -1.2322359 0.50829256 1.8454555 1.775404 0.109908134 -4.5509167 0.64938796 3.3119485 -5.370527 1.9055194 0.23700355 -2.368555 -8.585235 5.1580224 -0.6828244 0.6632645 -2.9427948 -5.124454 -2.8084319 -0.30340827 1.2230158 -0.52012265 6.6890264 2.2927148 3.8591695 -1.3255564 -0.58208257 -0.42363197 0.18964498 -0.21285637 -1.902787 -1.1416898 6.5831294 1.490581 1.2478659 -1.3989772 5.383509 1.0632794 -6.7208695 -0.95598924 2.262651 0.8110302 -0.022755206 0.5618329 2.8621283 2.5561297 -5.2933664 1.2656746 2.3175986 -0.77777195 8.569142 -3.1191413 -2.0717926 0.14763212 5.6621046 3.2781699 6.745038 0.5905517 -9.444324 -0.91396284 2.3559341 -9.154576 7.7385573 5.0904264 -4.977065 4.77617 0.58296967 2.111974 -5.8278155 6.8375635 10.876691 2.4473138 5.8869576 -1.8676684 7.916316 6.3256173 -2.9288075 0.21281882 1.3118696 2.5722091 11.307839 -4.1321073 -3.1038563 9.187941 -6.262075 1.7255256 5.9301972 2.2247849 -6.623135 -0.49252832 0.19818261 3.7457206 8.956155 5.747981 8.926388 -2.2055674 -7.423466 2.2335937 -5.1199613 -1.2571683 2.924521 -2.8824692 13.355288 2.8357253 -6.274598 0.1134917 4.9111233 6.7417607 4.291304 -2.3366551 -1.4962347 -0.0478739 7.045467 5.4513383 2.136831 -0.45119774 -5.158757 1.5391853 -5.0750775 -0.99190456 0.29419822 -2.5152974 2.7097125 -3.898242 1.5762054 -0.55781484 3.2440708 4.7313404 1.4120244 2.8338752 -2.1023824 3.347351 1.7487241 0.22933206 -1.5322547 0.3064172 -1.7959812 -1.3670229 4.2074757 7.2979016 3.3526828 0.9129898 -1.2077323 1.2892195 2.3138282 6.0312023 0.9309813 -0.9646126 -4.374239 -1.2234639 -3.1988928 2.3816998 -0.5676987 1.5789093 4.458028 -2.3223119 -2.4462657 -2.5108552 -0.5697171 4.809129 -1.684331 -6.3515406 -3.5216756 0.18874332 1.6152067 0.49347126 -0.34509784 2.5291884 1.2503902 1.6447858 -1.0187098 -0.5742658 6.8378153 -1.7068342 -5.0931773 -2.759023 -0.9039528 -1.2328321 -1.1207441 -1.6669371 6.1392794 1.3566701 -0.17729707 -1.7815181 0.28483596 -1.1570928 2.0893195 1.1302817 -2.35466 2.0515645 3.6341496 4.600486 -0.34480911 -7.5571504 -2.9334273 1.3553317 -2.9972363 -1.9499911 2.2706795 -0.29685706 1.9379922 -2.3824055 2.9643679 1.0203799 4.030758 -1.0044239 0.37671822 2.1086736 2.1260655 -1.5890212 8.275598 7.44676 0.4957074 -5.656004 2.5024254 3.4975126 2.6603293 -3.2370443 -1.4413621 -0.93065023 4.7890344 -5.097111 -1.8576288 -3.3743665 4.646172 1.4282475 2.854506 -1.7319791 7.5474834 -1.489289 2.217852 -5.948146 -2.1707835 -0.028775781 4.440758 3.0325093	L-galactose 1-phosphate(2-) is an organophosphate oxoanion that is the dianion of L-galactose 1-phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a fundamental metabolite. It is a conjugate base of a L-galactose 1-phosphate.
416247	-2.4823415 3.0657394 -0.51474273 -4.1539583 4.1663594 -5.870514 -4.446794 4.0432115 -4.1698637 2.5071282 5.3761897 -6.4192743 3.0883067 6.789266 5.287764 -1.1471651 2.7123494 1.3662541 -8.328633 3.2736163 -5.0127525 -4.4920526 -0.5440623 -8.447621 2.2526128 1.0954137 1.2991586 7.048842 -3.765556 -2.2300305 -1.1547059 -2.1467702 2.6788402 2.6649811 -0.89332455 4.2496867 1.793223 3.0787272 -0.4654488 0.28777146 -2.9471807 -0.27004448 2.0901957 -4.5086265 -2.1173108 -2.4090552 7.508096 -2.643969 -0.10486973 6.585425 4.8075204 2.137476 2.2158062 3.1120584 -2.342071 -0.47303233 -3.8846977 -3.583515 -2.4713428 -0.74851894 -2.6916742 -1.4226438 -0.16196658 0.9401177 0.66918606 -0.7820948 -0.26990873 0.19727466 -1.8371931 3.2690384 1.8336203 0.5612735 -0.6041507 2.3121464 -1.8307937 -3.3826747 -3.6956031 5.9958158 5.7461424 5.041424 1.1249084 -3.8933961 -0.10151428 -0.97956717 -0.2812085 -1.2741369 0.9501078 -1.7361319 7.881462 -2.8852787 -0.45653254 -4.5857334 0.19428578 0.4144559 1.7423565 0.48303097 0.4420976 -0.038655907 -6.3257713 1.1446048 0.11036104 -3.0179849 -6.4233966 -2.3879058 4.5243483 1.5428369 0.11427045 -3.304715 2.5603268 0.5563613 -4.6383452 -3.5053642 -4.1465507 -1.4547548 6.369061 -4.4826384 4.1802435 -1.1722374 -0.035614505 6.4714622 2.486343 0.38903895 -6.039579 -1.7575687 7.0467973 -6.303893 2.835561 5.996433 -0.8318643 2.3480093 4.5990844 0.645288 -5.860235 -0.33310324 6.5207953 3.3705113 -2.989294 -3.6010315 5.2272477 4.3157425 -2.8678992 -0.68584603 0.30820397 4.403269 8.852517 -7.8418264 -1.5594357 1.839635 -7.498631 2.7615118 8.973825 -3.7947881 -9.774508 2.1860802 -4.254617 1.9834231 5.466488 1.7062345 0.71735 -6.5190797 -2.4811366 -0.7458749 -2.1601021 -3.969368 7.796323 -2.2081661 9.314768 3.26152 -2.193491 -3.8317332 -0.8321593 0.59483826 5.817094 -1.3423383 2.235228 -2.7043624 5.1654243 0.041449226 -7.559836 -0.2611837 7.2553673 -2.386856 -7.0463357 -1.7930393 5.0925016 0.2744326 -3.7702868 1.2264503 -1.1247746 2.1757011 6.4817157 -0.24396513 -0.71799314 -0.9325167 -6.199447 0.27071267 2.7463558 0.27752778 0.04677905 -2.189806 -0.33763367 -9.524746 2.335478 2.7238052 -0.9976481 -1.2304566 -0.42176968 -0.9408095 5.353501 2.4026735 -1.70325 5.87917 1.8875778 -1.5367339 3.1433833 0.7272364 -4.1852345 2.538714 0.117093384 -4.001078 2.1750112 -6.8351727 -6.0763392 -0.54461 -7.1117654 0.13169679 5.202357 -1.0247109 -0.42836726 -3.583208 1.1772587 7.082082 0.39237288 -2.5975251 -2.9974308 0.8106154 -1.147041 1.1502606 1.7329632 -0.8208729 1.187574 -3.3134863 -2.0744562 -0.30332738 2.1213417 -2.4959726 2.4289646 -1.1128709 -2.4819257 3.467895 2.8196845 6.070724 2.002507 0.88914996 -4.710413 -1.7598422 3.3891647 -5.9757347 -0.4910279 -5.4805694 0.646621 -4.5905576 -5.3063416 2.4633253 -5.692583 -0.65617645 0.69703054 1.4826578 2.2714682 3.8260798 1.5064777 -0.68967056 0.09682363 7.6198406 8.510519 -3.1284704 2.8467069 4.215278 1.9640356 0.5936669 -6.2359223 -7.3926163 -4.4704924 4.8929095 6.5191665 -3.5027442 4.1655626 0.20887828 6.329692 0.21208596 2.4995272 0.68486345 5.183902 -0.70174205 1.5609123 -4.1932836 3.2806077 -2.0974321 2.1110215 3.3116612	Norbelladine is a phenethylamine alkaloid that is tyramine in which one of the amino hydrogens has been replaced by a 3,4-dihydroxybenzyl group. It has a role as a plant metabolite. It is a phenethylamine alkaloid, a polyphenol, a secondary amino compound and a member of catechols. It derives from a tyramine. It is a conjugate base of a norbelladine(1+).
65319	6.7193127 4.820175 -1.4080832 -3.3164015 -6.773694 -4.613636 -3.9122782 -3.2848651 3.5587933 9.077055 9.776964 -10.227951 -4.5101833 13.832278 2.764165 0.7227647 16.311703 -4.622576 -10.895645 6.4529643 -6.1370764 -13.68862 -10.1576805 0.9028911 -11.6348915 3.5103986 -0.6906301 19.26143 -0.166299 -8.591836 4.053388 3.0994217 -3.2691512 8.050716 15.338939 -1.0713097 -1.9920502 5.879655 -6.9152145 0.678138 -8.789867 5.237014 17.539648 -4.8473864 -3.975267 -2.8711061 2.1891072 -0.74964136 -3.2368584 6.150329 8.152883 -7.173917 4.688114 -0.015492007 2.8644934 12.478637 0.21428344 11.753374 -1.5302721 -1.3657954 9.664907 -11.428762 -2.2473962 18.172758 -6.2028947 -3.724968 4.486743 5.2947197 3.9601912 -5.8735213 -9.211928 2.697687 -11.140785 -3.4192686 6.026475 -6.734627 0.05614704 13.951506 4.625371 6.7785287 -4.3373 -1.912158 -2.1233702 10.602132 3.901428 -8.744859 4.9051247 -5.6858783 14.637235 -3.9611106 6.096512 -3.334191 -6.249714 3.614883 -1.985664 8.54055 -1.660021 5.4680753 -7.8517265 -3.5293217 2.7505922 -13.651136 -8.358455 2.8115854 7.4757338 7.41873 -10.308014 -11.3387375 -7.037622 12.082999 -9.822897 5.7850204 4.816334 -1.2936447 10.308864 -7.8884664 0.7603892 -1.2124059 7.0836263 11.029009 2.668174 6.352876 -5.570878 -2.8031266 11.45949 -14.898706 13.241016 4.7759166 -4.894961 9.964834 2.3062165 1.9219353 -14.532877 3.6883008 11.200392 5.308682 5.3765 4.75622 14.454827 8.024995 -9.708561 0.32198772 1.272168 5.4991474 1.2605112 -9.621807 -9.452602 7.1644974 -5.0490203 -0.7194208 -8.472638 -2.6076396 -8.989421 5.254854 8.853988 -2.506244 6.097349 6.100379 10.611089 -5.512319 -6.2542486 2.1890512 -8.091333 -5.004696 -17.817802 -0.2535512 13.968627 2.8700814 -6.76399 -5.003289 1.2838268 8.074784 0.995872 1.6054454 -5.291468 -5.5836706 -0.9631083 10.949817 -4.9318924 1.370679 -5.8422017 6.4272995 -9.586307 0.6096842 7.7912216 0.54658496 -5.6797376 2.1241992 3.748633 3.2551732 10.987388 7.1731277 6.803918 -10.109191 6.6171017 1.091604 9.92619 -1.0987792 3.8362002 4.4905424 3.5850692 5.6886435 6.464411 11.569422 5.355892 5.668319 8.195204 -0.8979383 2.8983648 7.751023 1.1773065 -3.223657 -9.7451935 -9.216747 3.9337087 3.021505 0.6026728 -4.739893 2.3049424 4.467124 7.0206575 -7.194506 -7.2081857 -0.5997982 0.29396117 -11.405199 -5.2395153 3.7659516 0.20478475 10.965828 -1.2584585 0.7736746 4.358988 -4.0836477 3.3294408 4.3220534 4.8861775 0.63465834 -4.1215706 -12.772813 -7.608003 1.2977256 -5.9630904 3.7089727 -8.017516 -3.2758212 -2.7517567 8.365291 -5.119628 -7.4134665 2.9339108 1.3384054 -3.8673909 3.3020692 0.5112452 12.252585 6.168461 -4.650122 2.679452 1.6924264 -10.32363 3.4807224 -7.1795573 0.3485895 -5.064246 -6.097552 2.7991104 -2.1935968 7.0430927 -4.007183 -0.94735193 -2.8949728 -5.8261585 11.4497175 10.259054 -0.9512524 -4.036934 1.1924888 -4.4809833 -8.849213 -13.793863 -4.0901227 0.60084 1.0098786 -1.114912 -7.7501297 -16.406675 -0.56481785 12.638869 5.13429 6.3420625 -3.810668 17.82956 1.9149128 -6.9645147 -17.437786 0.1418482 -4.7290506 3.1544633 8.284812	Dihydrobetulinic acid is a pentacyclic triterpenoid that is lupane having a 3beta-hydroxy and 28-carboxy substituents. Isolated from the leaves of Syzygium claviflorum, it exhibits anti-HIV and antileishmanial activity. It has a role as a metabolite, an anti-HIV agent, an antileishmanial agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of a lupane.
11471352	-1.1991796 4.362695 -4.1273885 -3.578195 -3.2934403 -1.5965848 -5.047958 2.9199922 1.7092234 0.30731317 3.0343797 -6.6726885 1.8506943 9.124933 2.3665571 -2.262331 2.7379735 0.23485443 -9.164547 2.283764 -3.4116812 -4.8055954 -0.5873018 -2.627553 -3.6653574 -1.5250164 -1.173428 5.588364 -3.1517305 -6.8132396 1.4260336 -1.1732846 1.0248477 7.0209093 3.8689675 5.240353 1.1873169 1.6363411 -1.8901789 0.07645724 -1.0579784 2.0842218 1.1385361 -6.920614 -3.876278 -2.0249364 4.9550304 0.5192645 0.25415927 3.136437 6.000609 -2.6725426 2.482169 4.6280966 -1.0746113 0.17775637 0.8344609 -2.8529828 -2.0701418 -1.177845 0.25750318 -3.8323061 -0.59486204 4.7767324 -5.241777 -0.48449567 2.7134585 5.699972 -1.4557503 1.5181078 -1.7273418 2.3383021 -5.555143 -4.642812 -1.905037 -0.041765638 -3.762719 5.035796 6.375639 9.362427 2.4922655 -0.73833424 1.9510695 5.245931 -0.80237895 -0.15393126 1.5847473 -1.1067872 6.2717395 -3.3066754 -4.8925023 -2.9330397 -0.91900134 0.013268683 0.52045286 5.288514 2.4051867 2.9946895 -4.9182982 0.18930852 -2.8592353 -6.930952 -3.7004013 -0.93026775 3.709504 -1.0898011 0.85276896 -3.5522249 -2.6387334 3.253142 -1.4984511 -2.6796744 -4.2025843 -3.5030572 4.240826 -0.84107876 3.183373 0.5926376 2.6313214 6.5444965 2.9898653 -1.7870827 -6.0155253 -0.88737524 5.8003745 -5.4913764 9.203037 2.270843 2.106011 2.09191 5.410764 -0.33571613 -7.8232393 0.922136 7.740622 2.6573095 -0.37689364 -0.5726378 7.0004206 8.848769 -2.9921348 -1.5045526 -5.5186243 1.5260344 4.6563463 -7.514564 -4.4202228 2.0860481 -5.477309 -0.12289447 1.7804531 -1.4168361 -13.145777 2.594925 1.6746061 -4.3518677 4.9916224 2.5841362 1.8103157 -7.3148236 0.28809622 0.14133558 -5.104355 -1.289434 0.7383227 -4.4952745 7.2238398 3.3423734 -2.6768513 -3.1266813 -0.786785 0.32306945 4.358076 -1.1272231 -0.24354346 -4.412904 2.185977 4.244145 -0.9294162 0.65491164 2.958103 -1.9937122 -2.2857616 -1.0830835 4.1910524 -1.9875184 -6.3248916 7.6989956 -0.11474691 1.5920051 8.010457 2.7460542 -1.4682919 -4.214556 -0.9558457 -4.050985 1.7931693 -2.1897888 0.37821707 -0.56850266 0.78266364 -2.7199328 0.9702483 5.915675 -4.0402646 3.9394252 4.3454514 -3.7809799 6.2530885 3.9925654 1.7653188 5.4402013 1.708044 3.0068808 5.5237164 1.4979572 -0.85562754 4.8119965 0.23486409 0.26775488 2.1091292 -9.813765 -6.8064594 -1.7539744 -7.4818935 -1.8767028 4.472085 -2.1726418 1.4135646 -3.1166384 0.5250806 8.128509 0.15834203 -4.7811356 2.5085618 0.7593105 1.606687 0.8810423 3.4800577 -1.9674006 -0.16260937 -1.8405885 -3.9406767 1.5313717 -0.17187627 -3.8501813 3.9332027 3.0346084 -3.2924292 -2.1412187 4.5871453 1.9578062 1.9214835 -1.9351121 -3.6794896 2.024548 2.6448207 -2.5069983 2.6249926 -4.230562 -1.3603563 -1.9225364 -6.535056 4.2249207 -4.5333667 0.30605346 0.7074592 0.36056072 0.7466072 1.624701 3.3786964 -1.6011691 0.24522871 8.440792 7.26444 -5.0044947 4.4589787 4.92965 -1.5492545 -3.4963038 -5.0339365 -2.8607414 -1.290741 5.553689 4.713285 -3.1534696 -2.276837 0.8259141 3.4171286 -1.3875253 4.4548273 0.95898604 6.6796045 -3.8034627 -2.4019206 -6.90646 1.1028535 0.9154533 0.047836512 4.048233	(R)-imazapic is a 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid that has (R)-configuration. It is a conjugate acid of a (R)-imazapic(1-). It is an enantiomer of a (S)-imazapic.
24779329	6.829148 9.247898 4.6061835 -14.030322 9.79227 -9.860601 -4.7080817 12.487535 -10.412019 6.671474 14.797213 -17.579964 2.5092857 -2.6103606 -3.137066 -10.068224 -5.9596725 12.102063 -22.51732 -0.93128836 -12.349097 -9.510196 -0.4268484 -26.003778 -8.504709 17.636768 -1.4719913 20.225374 -13.304175 -12.877222 1.5774482 -10.528927 -3.3405497 11.605187 15.510676 13.067774 -10.937067 34.23382 -4.958697 13.580662 -7.782568 -19.043743 -4.015516 -7.0506544 -23.403975 0.34646446 -1.6792827 4.106255 -0.4543507 10.623006 17.821598 5.144444 13.9070425 8.533824 13.265553 -17.941515 3.3049412 -4.18719 -1.6745601 -8.852931 -3.5147521 -23.567947 4.4766912 26.72388 13.507581 2.4637725 -1.0802002 -5.410078 9.465781 -5.3212824 -1.9473364 -2.6970215 -10.476217 15.025828 -3.1335404 3.6560125 -5.949364 12.7591915 2.856798 5.334983 -13.916779 -3.5536802 0.1048502 12.489628 2.9041514 -0.57906604 11.168051 8.788284 28.230116 -11.479054 2.7423923 13.733224 13.95682 -4.7340193 -1.8388758 -0.83265793 7.8581076 -1.7372231 14.6322775 17.966503 13.387816 11.778342 -8.724877 -0.9902302 -22.790604 10.087606 5.788886 -1.5314492 9.541106 24.210503 -13.2328825 11.010392 -19.827843 -2.6489854 7.6831083 3.9408555 -4.0004563 6.419909 12.89954 19.09162 27.40889 6.718935 -19.206463 -0.5922153 8.72486 -38.744537 20.268318 25.892052 4.568823 16.639553 25.005175 -17.17065 -9.786215 10.89057 15.4664755 -2.1809855 12.075674 6.8796673 29.989319 -0.09019159 -15.694358 3.7414343 0.4105983 9.252021 27.019865 -32.023838 -8.304077 27.647005 -19.150043 3.2031329 9.991704 1.4754591 -16.89512 4.763298 -13.514061 11.137092 12.085021 25.365488 33.63963 -1.6214608 -19.635841 6.7734623 -16.02529 -16.552195 19.374279 0.9277067 12.317184 21.753036 -11.015089 17.64643 14.416476 22.185852 -2.3615165 1.7821045 -5.4761176 -2.938135 34.4719 10.006229 -25.045616 -28.945791 2.4703066 4.7930017 -10.71113 -2.5669792 15.556877 10.284731 -6.0919914 3.3907468 10.477324 18.138372 7.953433 30.28828 -6.368163 -2.1226735 -2.0392332 1.1967151 0.21515825 15.240142 9.324034 4.1451855 -18.331432 -3.45375 7.4650297 7.5679584 7.5937996 -13.762461 1.2985306 0.012898475 0.8098977 4.075795 -11.718783 -4.5075765 9.109156 -19.18231 -3.5477786 0.076513395 -14.12411 0.9490365 22.184822 -6.9796476 -7.6418457 12.190776 -11.79126 8.19334 -38.722298 0.9006402 -11.803257 -0.9688826 -11.261414 14.765423 2.7196982 7.4435863 -12.527513 -12.082358 3.6700325 1.6030356 26.48006 0.3973909 -10.778269 3.2111568 -0.66589 -5.2982764 8.756811 -8.045647 9.240421 6.991528 5.845722 -4.8138285 -6.360236 15.656 9.607057 0.33800685 0.5104355 2.4116156 2.6247015 -4.4144387 10.77887 -18.178875 -14.34767 -10.182072 5.532088 -11.79763 -0.097957134 -12.068895 18.637371 -1.6898054 0.6337308 -15.140762 15.751989 -7.401968 -12.347911 -6.9199314 6.8841643 3.4322793 5.653211 25.699732 -8.722195 -14.083878 15.864637 -9.250126 -6.9257765 -6.6749516 -10.197956 -5.545002 18.961967 7.943287 6.434518 -3.7599103 11.762025 9.440805 18.712881 7.548888 13.404606 -2.5519016 12.2710905 -17.322088 6.738499 3.273242 9.492868 13.279414	1-octadecyl-2-icosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-38:0 in which the alkyl and acyl groups (located at positions 1 and 2 respectively) are octadecyl and icosanoyl. It is a phosphatidylcholine O-38:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an icosanoic acid.
72193654	-2.9097385 9.3130665 0.73052907 -5.841092 1.8924646 -22.785147 -9.800341 2.7366998 0.16163969 3.9693227 14.584755 -15.407932 0.93075424 19.75488 14.044541 -1.211306 8.971645 -1.5057286 -28.203957 13.277758 -7.1139007 -13.42404 -0.29877907 -14.417987 -2.4839234 0.58890724 1.0674152 16.773275 -3.9032352 -5.838196 0.61456794 -2.3587413 7.4285 8.079396 7.986098 5.4414463 0.8456808 7.1621966 3.049619 -2.5219975 -7.5043797 5.1263704 -1.3353701 -10.462837 3.0553846 -4.1829157 11.246115 -4.6245284 1.7862089 17.309721 13.500842 -0.09738642 6.2043486 5.859903 3.5506954 2.6508563 -11.558693 -1.3805556 -5.0262256 -1.4608631 -4.8261395 -5.5962768 -4.45221 5.668822 -2.6563435 -1.2297205 2.428449 2.395083 -1.5097471 0.9639012 6.9383106 1.5533969 -5.4679766 4.883289 -4.9689517 -7.898467 -19.239777 21.3574 12.418541 12.95437 -1.0661143 -10.008213 -2.2350233 0.59935117 3.070881 -3.3828804 0.23327161 -4.0342507 18.456837 -7.970088 -1.9050118 -12.503152 0.49488053 1.3596709 3.5083115 -1.2134687 7.076582 0.8341846 -9.642214 -0.19018121 5.050482 -10.837878 -16.526613 -4.646719 10.37966 4.7838516 -0.4715808 -8.059334 6.0670466 -0.5659481 -8.885211 -1.8262196 -5.2798953 -3.702706 18.81677 -10.082224 1.2359271 2.8218844 7.897122 13.075941 11.045266 -0.7438598 -11.216253 -5.5221334 15.201077 -20.290026 12.619853 14.356922 -11.580719 5.2253532 3.0899055 2.4178295 -17.337027 4.4288235 23.503492 11.443673 -0.9186317 -9.924563 11.591998 16.109295 -7.0846663 -1.1184675 -1.3093283 7.2853146 25.637259 -16.603703 -5.6263413 6.700368 -13.218171 3.251447 17.420382 -3.846111 -24.270613 5.8210955 -5.155006 8.907753 14.233996 4.619422 8.159151 -14.976697 -11.820584 1.5552346 -3.8273225 -5.149927 16.881884 -4.9537253 26.91434 10.942688 -6.6314597 -7.024184 3.541348 9.199662 13.247421 -3.157472 3.2024522 -0.63133144 12.744672 4.8335805 -9.300474 3.7654219 3.8460069 -2.896305 -18.652613 -5.810992 7.1804495 -4.0453362 -8.646424 -0.1800353 -1.9620095 1.8743188 10.964006 0.2761423 3.52014 2.7220356 -8.696675 2.6334403 9.238274 -3.3573186 -0.5472248 -2.0059385 3.9269233 -13.246869 6.3649077 7.7028656 1.6424013 -2.1423788 -3.6568313 -2.7697463 9.155904 6.2683935 -2.0796216 9.009338 -0.9646843 -2.5376852 4.994444 4.861834 -2.8913162 5.16325 2.1878724 -8.1962385 3.5456567 -11.441777 -11.256485 1.0730848 -10.773869 -4.129582 5.874192 -2.472369 3.6346607 -5.040982 7.1260586 16.71976 5.090968 -3.7525496 -7.8588853 -0.9010291 0.33200407 1.4261744 -6.6199627 -6.72334 -0.7477283 -9.012197 -5.702095 -0.44294173 6.157835 -0.89556164 2.779908 -4.1489797 -5.433001 3.194061 1.737741 11.727312 2.673503 4.0391684 -3.5640306 2.503194 4.118334 -14.172084 -1.3886178 -8.162903 -4.157982 -10.384105 -7.6552644 4.892058 -11.034041 -0.75272715 2.055849 3.2015126 3.1313274 6.7466235 4.407723 -5.193963 0.035907894 16.627344 18.37791 2.6241019 5.7596245 6.8364058 7.5301447 2.2859185 -12.433008 -11.188172 -7.542144 10.363465 11.677232 -9.246201 6.4476995 -4.245948 13.983846 4.0696573 2.1284401 0.117958084 16.484892 -3.4107316 5.9651995 -11.221161 3.194148 -6.152474 7.1096396 8.176427	Peonidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is an anthocyanin cation, a cinnamate ester, a beta-D-glucoside, a polyphenol and an aromatic ether. It derives from a trans-4-coumaric acid and a peonidin.
57339250	-13.25989 56.327686 12.99608 -118.66428 -1.3131386 -115.33419 -20.020855 44.035683 -58.718792 10.977837 57.85085 -88.71019 13.90016 -33.866646 -10.704063 -59.782192 -10.593654 -13.392266 -94.281975 56.439205 -108.139206 -66.74065 -36.948486 -96.09912 -44.29407 28.325672 68.901276 55.739376 -50.27743 -91.36063 7.1614127 -55.721233 -3.1626656 82.78742 37.40863 65.55086 -4.081176 58.894173 -0.2813922 116.08501 -33.382145 -10.416244 -27.062641 -16.338324 -124.4549 -21.150906 19.520115 29.80527 -33.052727 88.628784 83.77914 41.469727 14.413604 62.949677 65.14238 -19.799713 66.98821 15.468803 -18.378035 -34.061653 -8.599269 -48.051983 91.34546 47.841106 -70.548965 52.316505 63.158604 37.18167 -0.8629567 12.673722 -2.4954438 83.20126 -101.85929 -0.54240584 -53.50549 -0.84422797 -69.68641 -13.337565 21.964994 95.57957 -94.865524 -55.60467 -41.860966 80.53776 63.207706 -46.77169 9.230741 54.913044 81.992165 0.25521654 -18.416462 -3.1953735 -19.082706 62.36677 -8.722122 25.329813 9.420118 -1.5456152 -67.61654 31.60459 24.842545 23.751554 -55.924427 -54.72944 14.240739 -51.2292 -39.960968 -8.755668 -13.197312 90.25679 -83.27529 -75.60368 -88.21215 20.733742 29.56282 -35.111973 36.349808 74.60854 23.593597 78.88903 47.18971 -15.832877 -60.958744 -5.9224634 75.34781 -105.29001 133.73293 131.80632 -1.7946229 42.321445 143.50227 9.369408 -90.42611 94.03434 80.802025 -29.294144 -44.111374 -29.29907 151.92352 5.976831 -22.984125 -49.909645 24.349012 84.79064 115.923294 -139.56499 -14.667819 55.531303 -94.96407 -5.867179 41.949356 -18.849424 -75.28994 41.81464 -17.477894 -20.102716 82.45897 44.38701 93.238014 -66.20638 -115.48211 0.38120526 -53.70804 -88.90909 42.145782 -87.51594 141.71841 47.75029 -64.32102 3.0256991 -42.51175 65.50562 36.899055 19.469715 -4.124657 -58.41401 139.43074 120.628525 -142.24052 -159.86996 95.49292 -22.299843 -52.63481 56.7052 83.215546 36.965206 -46.581505 33.411892 41.25124 79.277 109.68243 78.11823 21.152506 -66.724655 -36.84117 -1.4397783 47.84056 43.24447 22.70019 -25.11071 -48.194885 -67.67867 31.170046 71.478294 -24.04322 -27.540627 70.80592 46.88756 68.36921 58.860245 23.366009 15.633049 20.88362 -11.077964 39.34374 58.326218 -101.14385 6.9514146 38.905525 4.6071405 14.691594 21.369366 -66.82912 28.914536 -119.51945 17.285278 -10.688485 32.41381 -81.66741 52.3387 1.2819045 39.415462 -101.78247 -51.466675 42.288876 34.409588 54.476482 -0.74114573 -10.859424 22.444414 51.92799 13.314296 -8.653489 -21.738884 38.123543 -49.44788 -2.7776585 -15.676911 -65.970566 37.276463 100.887924 50.375854 -1.7490222 44.18089 -55.663086 0.6381839 101.89031 -37.450165 32.17119 -21.997168 21.874783 -79.39836 -36.005962 12.889873 7.4051332 15.703479 33.691803 60.52886 84.17561 -43.23157 -19.465405 -2.947969 35.76722 67.8473 108.48712 -42.457485 -6.190454 23.399578 -36.350853 -15.320788 -71.974266 5.658834 -15.353214 57.672276 95.29073 1.542586 14.416441 20.542145 50.20138 -38.28577 134.51671 -15.410278 73.7234 -58.181248 -27.559174 -92.616684 11.025306 6.9565806 55.787304 40.37634	Amyloid-beta polypeptide 40 is a beta-amyloid that is a 40 amino acid polypeptide of sequence Asp Ala Glu Phe Arg His Asp Ser Gly Tyr Glu Val His His Gln Lys Leu Val Phe Phe Ala Glu Asp Val Gly Ser Asn Lys Gly Ala Ile Ile Gly Leu Met Val Gly Gly Val Val.
56940691	5.9726996 6.7690644 -2.5851119 -4.3260283 -6.0479293 -8.592623 -7.445389 -1.0056908 -0.13669047 8.710835 6.0508432 -11.332048 -1.7526361 13.09993 3.2544363 1.2852355 7.1109047 -4.1738696 -8.89192 6.7166295 -10.392278 -9.479988 -8.733755 -4.5248137 -10.643132 3.8744235 1.2029852 17.625753 -2.0184047 -7.67973 1.443387 1.2570019 -3.0547905 7.502955 13.070989 1.9344666 -3.227469 3.7057786 -7.6162176 2.9404204 -5.1349125 -0.023834288 11.141336 -0.83455694 -3.6120744 -3.9864097 4.4116597 -0.9289894 -2.438777 6.9504876 7.8429766 -3.891341 5.6299767 0.08191879 3.6484704 5.6690354 3.9463475 5.9880056 -1.3452464 -1.9385738 4.9134407 -11.88807 -1.9291655 12.461146 -3.8962014 -2.2849286 3.0305526 5.7761807 0.38121882 -4.076742 -4.305159 5.5641828 -8.495984 -1.8725526 2.6658623 -5.6725187 -3.9700663 12.022585 4.616112 6.2501593 -3.5398154 -0.9279922 -0.5488503 8.906393 4.4658217 -8.6058235 5.250532 -4.34452 15.765859 -5.3606806 3.1489482 -3.9148502 -2.3071907 1.735907 -1.7853144 7.3163075 -2.6080973 3.086888 -6.7865725 -0.72689277 0.3683458 -8.268805 -8.957103 -0.02109316 6.8251343 2.6508453 -9.175736 -5.2254567 -5.390482 7.979685 -8.488749 0.16702738 0.19786514 0.031165063 6.100577 -5.454294 -0.9640633 0.3898374 7.2928505 9.570718 5.114842 4.065021 -4.704238 -0.72235656 6.7372055 -10.85968 11.299432 6.9627986 -6.1767373 5.845931 7.539806 1.5334616 -10.092505 0.89749986 8.128684 1.9691525 2.8946695 4.1205497 10.202514 6.009865 -8.394024 0.6541979 -0.19586548 5.744523 2.3809326 -7.9586153 -5.487495 4.0355177 -4.1275506 0.74155736 -3.73747 -4.8417687 -10.109983 4.998893 5.5823307 -3.5292976 4.955146 5.583369 7.066825 -3.5429065 -6.1948967 2.4243047 -5.34764 -6.05633 -10.363836 -1.5824962 8.904455 1.6529429 -3.500762 -1.960324 -2.1735184 6.533557 0.22941014 2.2269175 -2.741268 -4.2520595 0.65667 10.577202 -4.9886165 -2.0260649 -1.0838373 5.365878 -7.400796 -1.1277355 6.856677 0.3516185 -3.9483786 1.894894 3.8755016 6.2185917 7.511588 8.195899 5.0390544 -8.180446 2.2798846 1.4738033 7.2601876 0.6877514 2.6251965 3.3961153 3.59664 0.49399084 7.3691683 8.091519 4.9117537 4.86804 3.8307476 -2.3956084 3.4518108 4.7546678 2.238791 -2.1413727 -6.411129 -4.400052 0.7592653 4.0798273 -0.06547482 -2.3164992 0.7307842 -1.3026161 4.515933 -7.2562146 -3.7047884 0.08429973 -2.0856705 -7.6537695 -4.0298 1.9959507 -1.6289651 7.343456 0.88010514 1.0094556 4.203472 -3.1278653 5.770431 1.019182 4.750794 0.62489194 -0.1321046 -8.552376 -7.916941 -0.87483394 -2.5434575 1.6812794 -3.6747792 0.856603 -2.387833 3.4536862 -3.644899 -5.459106 4.1648936 1.7124968 -1.4555969 4.0582523 -0.31041387 7.0108657 5.386475 -2.9379961 0.33092815 3.2195363 -5.1798286 1.2549498 -6.2035136 1.3255835 -4.0914764 -1.5667336 3.8669472 -1.7438239 5.3415008 -1.336797 -0.5384487 -3.367843 -5.809043 7.6261673 8.980442 -1.3131654 -0.5086415 -0.4188813 -0.7469876 -7.4995418 -10.76207 -1.4633286 0.60727286 2.2263985 3.5612426 -6.9525924 -11.820359 -0.89525384 10.2104435 3.8193786 3.6136367 0.9663935 13.122167 -3.1028855 -5.197728 -13.809729 -0.06313199 -2.5821257 1.3225706 6.153643	Cholesta-5,7-dien-3beta,24S-diol is a cholestanoid that is 7-dehydrocholesterol carrying an additional hydroxy substituent at position 24 (24S-stereoisomer). It has a role as a human metabolite. It is a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid, a 24-hydroxy steroid and a C27-steroid. It derives from a cholesta-5,7-dien-3beta-ol.
23668193	-0.27428308 -0.20803583 -0.786801 0.050555184 -1.6722927 -0.046745002 0.21280484 0.28465894 -1.0988027 1.5837919 1.4442418 -1.0741109 0.47798195 -0.59151506 0.34979057 -0.82283443 -0.24899822 -0.6209737 -2.0670547 0.5889764 -1.2679029 -0.3676079 -0.50002044 -0.11251192 -0.88920546 -0.27827403 -0.4900234 0.10022172 -0.5667557 -1.7292504 -1.3134867 -0.2729226 0.27709937 0.78840417 0.16822672 0.4563614 -0.507689 0.077287465 0.60158217 1.1471405 -0.93143564 -0.4242938 -0.80077076 0.8298982 -0.05909373 0.6788793 1.1582787 -1.2025977 -1.8020767 -0.64354134 1.4755576 -0.13649961 0.64971536 0.68501705 1.1706378 0.6829601 -0.98285353 -0.1882762 -0.5810909 0.35222602 1.2275411 -0.21072194 0.09898523 -0.48167497 -0.63748896 0.82744884 0.9939553 0.28545254 -0.18943065 -0.27157792 0.6551492 0.057608515 -1.5041237 -0.05493791 -0.7088236 -0.65093595 -0.74149823 -0.5484948 0.9170961 0.8025346 -0.6301908 -1.4263233 -1.0495982 0.83182687 -0.44828895 -0.8612511 -0.025695268 1.1016271 0.6545548 0.5561583 0.028940495 0.04998806 -1.1012324 0.24180341 -0.5890142 0.67427236 1.226675 -1.2330194 0.2752239 0.07142939 0.32041538 0.012133084 -0.7421289 -0.36845428 0.27211672 -0.55369186 0.104615554 0.049987074 -0.09212734 0.8673958 -1.5784764 0.61710024 -0.23372822 -0.030947132 0.17473398 0.6893752 -0.07708338 -0.9048568 -0.35583526 0.20321596 0.5616777 -1.3634144 -0.6948315 -0.71662325 -0.20528443 -0.113585494 0.77463424 1.2371273 0.44406673 0.30932382 0.47302413 -0.61320317 -0.5236826 0.22791937 -0.36970282 -0.96847415 0.97749907 -1.1996228 0.5131956 -0.34125742 -0.37036967 0.15428397 0.2516169 0.4816946 1.7810696 0.1272045 -0.9486494 1.2028615 0.25935814 -0.72370094 0.3889594 -0.43906513 -0.2876131 -0.6075353 0.43303853 -0.062744275 0.7940261 -0.40871298 -0.25608915 0.40083623 -0.31966424 0.17330381 -0.9368086 0.72342944 0.6831467 -1.6606814 1.5091362 0.78941846 -0.8076489 -0.03334461 0.4221977 -0.013519034 0.29799348 0.0943463 0.6626191 -0.12124036 1.4022691 0.6161633 0.19778755 -0.6958068 0.22803146 0.30780932 -0.57205456 -0.29650933 -0.510922 0.6905775 -1.0699291 0.61537075 0.6982833 -0.02644267 1.3525273 1.198502 0.5516342 0.22042078 -1.3379873 0.36056504 1.1423615 -0.018807719 0.21849954 -0.40087938 -0.8916863 -1.3514217 0.89019656 1.4396898 0.24709201 -0.0005841106 0.20666198 -0.18641593 0.85580003 0.40433317 -1.1172101 1.1848185 0.8794108 0.4633102 1.3898125 -0.29076356 -0.33535546 0.548732 -0.17712599 0.703359 0.53363407 -1.4694824 0.041813836 0.50895834 -1.4867678 -0.18279277 0.8710398 -1.1520505 -0.057916462 -0.32236475 0.2797616 0.7048706 0.059840024 0.9510951 -0.030500755 0.17806235 -0.7789677 -0.05454439 0.010188855 -0.20411114 1.0011457 -1.9263307 -0.9975657 0.18434511 0.0028381646 -0.15749373 1.2831804 0.30971402 -0.7584485 0.7282563 0.30612937 0.4481362 1.0169485 0.9885752 -0.70965147 0.15918036 -0.047985718 -0.77000064 0.70424867 0.011536896 0.75106573 -0.16067152 -0.070095435 0.061360072 -0.5970523 -0.39370662 -0.35634428 0.73747694 1.1474767 0.65068805 -0.19034365 0.0403449 0.926845 1.7658455 1.0451914 -0.78130823 1.3172593 0.6204049 -0.0503124 -0.040480494 -0.4934712 -1.3959087 -1.1742811 -0.04053448 2.0059478 -0.8653682 0.2507036 0.2581979 0.14164495 1.136288 1.6374503 -0.82816803 0.8344797 -0.9633844 0.5000772 -0.1676328 -0.20730862 1.3642346 1.5751047 -0.63680184	Sodium nitrite is an inorganic sodium salt having nitrite as the counterion. Used as a food preservative and antidote to cyanide poisoning. It has a role as an antimicrobial food preservative, an antihypertensive agent, a food antioxidant, a poison and an antidote to cyanide poisoning. It is a nitrite salt and an inorganic sodium salt.
11471482	-1.4417417 4.7711835 -1.1806313 -5.6479335 0.86786306 -8.721784 -3.3398283 3.5644565 -5.0313425 1.8778863 3.7777774 -6.593102 0.28790504 -1.0571293 -0.7164129 -4.005394 -0.3432443 -0.7885546 -8.231187 4.0116034 -5.9642153 -3.5414069 -1.7119567 -5.4844522 -0.8891146 0.8953376 1.5970026 3.301734 -2.90098 -6.16598 -0.95842904 -3.0799816 1.3487273 3.6992495 0.8227294 3.437286 -0.33504963 3.0301137 1.4407363 6.24881 -3.9089034 1.5243683 0.08346254 -1.7132571 -8.00843 -1.4029361 1.5726035 1.0030619 -3.130182 4.4723854 5.0290875 2.4942935 0.18255079 3.108007 1.2283199 -0.68398684 1.3752381 -1.6553394 -2.6180449 -1.8214221 -0.3555214 -1.9291161 4.2046103 2.750218 -4.8046722 4.9270635 2.4678466 1.9334562 -1.0117502 2.5538623 0.7702744 5.094481 -5.6388803 0.3202762 -3.00186 -0.5709511 -2.6276114 1.0123016 1.2234297 7.191179 -3.9564555 -4.1033425 -1.8207912 3.6278872 2.5991638 -2.9073684 1.1984229 1.7965194 4.0742407 0.7491167 -1.2507825 -2.0258267 -1.8947601 3.561902 -1.014257 0.94662845 -0.097970694 -1.1641779 -6.3088703 0.46113187 1.2985601 0.6834354 -3.6964314 -4.0803328 1.1765285 -2.326373 -0.10536602 -1.4431074 -0.13418716 2.3703241 -2.9719121 -4.7345896 -5.5287123 0.18211058 2.9940438 -2.597159 4.915666 3.5316184 1.6663867 4.4880943 0.6908309 -1.076325 -5.272276 -0.74072385 4.659143 -5.242634 6.168918 8.052705 0.7224461 -0.26748237 8.569656 1.2443835 -5.6312304 4.9909925 5.2476964 -0.37741697 -3.4869566 -2.66395 7.1553135 0.42625326 -0.99704903 -1.6527209 1.1201743 4.871766 10.138242 -7.628705 -1.4938452 3.5942647 -5.7388563 1.1952208 6.0183434 -2.9968677 -6.7962513 1.4657394 -1.196818 1.0153409 5.8469987 2.308391 4.1436806 -4.8097906 -5.7376676 -0.498489 -2.4052963 -5.1262517 2.8421898 -5.538836 11.381732 3.0818393 -3.0701761 -1.398543 -2.6339784 2.1596563 4.5651035 0.48545784 1.599045 -3.8638692 9.559425 4.323813 -8.4324465 -8.423263 7.1009035 -2.0447185 -5.8751287 0.8543897 5.380387 3.0895412 -5.1050477 1.1432521 2.4084435 2.980431 8.612967 3.2520883 1.8857665 -4.8077307 -4.718801 0.74979705 3.1758695 2.6061647 1.0858135 -1.9826078 -4.4447727 -6.547208 0.8840716 3.0327585 -0.049516648 -1.1440295 4.1206107 1.2448939 5.7071652 4.225066 1.2059095 3.6652431 1.1389945 0.41942808 3.9904554 2.01998 -6.117674 0.73700434 2.8829544 -0.8139114 0.78770375 -1.0868922 -5.179311 1.3056067 -8.935122 1.7276667 0.023416236 -0.3538912 -5.012738 2.3796172 0.5897622 5.6748514 -4.0402784 -2.4635592 0.51921636 2.5052214 2.2149258 -0.9335587 0.33779228 -0.3996894 2.218824 -0.35615268 -1.6094137 -0.17753282 0.28759545 -4.706657 0.43535173 -0.70635176 -4.409776 2.3395205 5.083715 4.544414 -0.8857076 2.034678 -3.6559403 2.1745298 6.2905474 -4.3862815 2.0237355 -3.0007498 -0.0075142235 -5.2742066 -2.2399378 0.76462 -0.5044269 -0.20650351 1.8030024 3.3469543 4.1904097 -0.36950505 -1.9267647 0.23941652 3.0022101 5.8881426 7.508539 -2.9302938 0.10286614 2.0660648 -2.1947277 -1.5994337 -5.5874586 -3.824043 -1.9514489 3.8164082 5.2587414 -1.6274142 3.6489928 0.76363015 3.2686574 -2.8810062 7.552489 -1.3023028 4.1853437 -3.1089773 -0.44633996 -5.215574 1.8959805 0.8391093 2.599977 4.269153	Asn-Phe is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-phenylalanine. It derives from a L-asparagine and a L-phenylalanine.
68554	3.685557 5.8244185 -4.457188 -2.8133502 -0.8421569 1.5168635 -4.242204 1.7505999 -3.1950195 1.6362963 4.375758 -3.3125534 1.42579 6.1736784 1.1751336 -1.3888919 4.03117 0.73823816 -3.9342356 3.2050145 -1.5981884 -1.1647906 -1.6376625 -1.8305217 -1.2143509 0.91861725 -0.43870658 3.5334604 -0.28515077 -3.9695535 1.3568523 1.9749666 2.6344233 5.1997037 1.8353872 2.9748833 0.9692544 1.024029 -0.30077785 -1.1398575 -1.4240296 2.1616707 3.748758 -2.8556862 -0.9005313 0.31998128 5.5415897 -3.7861392 -0.7539618 0.8029775 2.77044 -1.0188621 1.5906993 2.3502715 -1.0720431 1.570769 0.49861535 -1.540608 -3.4809568 -0.58913624 2.1486192 -0.069171794 0.43596888 2.262711 -2.6198418 1.0863054 -1.2132487 3.3210046 -1.4905815 -0.31495374 0.23730585 3.079855 -3.067363 -3.8352027 -0.37947085 -0.8687434 -2.5774927 3.6157913 7.159235 4.67455 0.38546652 -2.6406984 1.3889675 4.044847 -0.6100203 -1.0375872 1.1427443 -2.0261633 6.8338723 -3.6335068 -2.5485687 -3.0243807 -1.8908818 1.6957779 -1.068529 4.7218704 0.16938798 -0.20701078 -2.9638262 1.5958784 -0.33229673 -8.012003 -4.5815973 -1.1958612 4.2301745 0.010960087 -0.96441156 -4.1340275 0.13837507 3.1608157 -2.8620555 -0.31836498 -1.7884221 -2.5561678 4.1357737 -3.8542933 2.8304806 0.8667536 -0.27362606 4.632903 0.99860173 -1.3312185 -2.9698923 -1.4748796 6.2398167 -5.6075816 6.1421638 1.3535398 0.3204314 4.1482897 2.8862321 0.88419306 -7.229813 2.581644 5.6415224 0.48823404 0.9162314 -2.0703013 2.308465 5.62649 -1.0443784 -1.1175013 -0.8795239 2.5402024 4.289209 -4.0531373 -3.78069 4.9860888 -4.9125643 1.3848367 2.4443429 -1.6470065 -6.065797 1.2102163 -1.6934056 -3.1991305 2.6384869 1.0350256 -0.2234991 -6.3311977 0.019458897 -1.5001553 -7.7615266 -0.65736306 1.5103229 -3.029294 5.132482 4.0657134 -0.24275628 -2.0562444 -2.0754964 -1.7435651 5.1651673 -1.6821691 1.755505 -2.3152587 1.5788562 2.7579281 -2.643469 1.6099467 4.4244246 0.33016694 -2.0041866 -0.1908332 2.9712698 0.56320983 -2.9608467 2.3932734 -2.0847282 0.10624407 6.163142 0.103115454 0.52749354 -2.9661138 -3.1292388 -2.145179 -0.53325623 -2.0792515 0.20047286 -0.63711923 3.1080747 -4.816267 1.4527982 1.917578 0.14614809 2.2945945 0.12237526 -2.1752489 2.4882371 3.3274956 -0.45054924 6.0861173 2.3611372 3.1668766 4.735713 1.6734896 -0.82721555 1.1918644 -1.7648278 -0.5386775 4.1137457 -6.1156607 -4.1482835 -3.0310054 -4.1610637 -1.6441563 5.097459 -3.8632112 0.7007876 -2.5464678 -0.31903148 5.337539 1.55307 -2.5662189 -0.61570126 1.8037177 -2.5044103 2.1775937 1.7255979 -0.66355586 1.7902151 -5.807519 -4.246113 0.8782154 -3.3447368 -2.1838288 3.7556074 1.5922896 -3.0941806 2.3972006 0.90028137 4.5565677 4.7995596 -0.22367245 -2.8819995 1.0531917 4.089568 -2.606789 1.385049 -6.5425134 -2.5761318 0.12032626 -4.6198783 3.7883768 -5.6974063 -1.3786929 -0.68011504 0.22881919 1.0396436 3.7453384 0.29526863 1.255378 1.2426395 3.787119 5.2705917 -6.593707 1.4481978 3.4720929 -1.1295435 -1.0918221 -4.897204 -4.920853 -2.876066 4.5255094 1.8581679 -3.4956062 0.8240732 0.5668458 2.3597915 -0.97294456 1.3051231 -1.5169864 4.886106 -1.9796116 0.07738269 -5.3960023 0.43877983 1.8888433 -1.4768335 1.5892111	Xylazine hydrochloride is the hydrochloride salt of xylazine. It is used as a sedative, analgesic, and muscle relaxant in veterinary medicine. It has a role as an alpha-adrenergic agonist, an analgesic, an emetic, a muscle relaxant and a sedative. It contains a xylazine(1+).
2801756	-0.16809395 5.0248566 -2.5473635 -2.89286 1.2541857 -1.9597489 -8.284934 1.9880322 -1.1471376 2.2553 5.2880797 -5.0332837 0.8939568 6.8702765 2.488837 -1.1489133 0.9229493 1.1051431 -7.3354325 3.4498284 -3.6745493 0.35056412 -1.4533004 -4.05876 -3.3238711 -0.27989098 -1.7259808 3.1695595 -1.4008508 -3.689683 -0.15949646 1.76862 3.1014028 4.9439225 1.0296915 2.2133274 2.2043521 0.8460942 2.3410406 -2.4487605 -1.3545192 1.0580702 0.96446115 0.04508713 -2.0957713 -1.2428092 6.764643 -4.950355 -0.8413616 -0.14746994 3.9422479 -0.66495174 3.3055158 2.2470238 0.57484853 1.4871917 -1.7570717 -2.251834 -4.142472 -0.3862279 -0.6634519 -1.6164038 0.035291336 3.9002218 -2.090233 -1.8290756 -1.3601414 0.37516922 -1.9460669 3.9697788 0.07192181 1.2063432 -2.045525 -1.3593525 -2.6026757 1.665096 -2.5765421 3.2643065 5.7859025 4.1822314 1.3857139 -2.0978649 3.5448596 1.4954665 -2.6483667 1.4170463 1.1446087 1.6449455 5.7699614 -4.0515413 -4.0208073 -5.357784 0.920468 -0.20555703 0.3041296 1.3715833 -0.49533707 -1.4502363 -2.5737228 1.7252666 -0.44145352 -2.4551055 -3.1501822 -1.5383933 2.4383917 0.2752119 0.9990212 -0.2042435 -1.5256312 4.679044 -0.8597193 -1.7216233 -3.5937607 -4.5145373 3.8581975 -3.224763 1.7292076 2.6322908 2.2430873 4.0278807 1.6416726 -3.3946326 -5.6238575 -1.3520857 5.2251773 -1.8924677 6.9849057 2.6920447 0.45038998 1.4487464 2.360584 -0.5234305 -7.094613 2.7084522 7.4787173 1.6025796 -0.09528399 -2.9482057 3.0621514 4.218779 -0.4479289 -0.08176775 0.36636817 2.7922962 4.458007 -4.1126904 -3.991378 4.057387 -5.8144665 0.8917992 5.643223 -1.0702107 -5.6589417 0.46529138 -1.3044517 -1.952089 1.9652667 1.6918081 0.12538719 -5.993851 0.25740322 -1.3813753 -6.5278926 0.4099315 1.6749054 -5.9163895 8.452132 2.4350061 0.3400677 0.19951299 -0.31953016 -5.4201026 6.944816 -1.0178804 4.3575225 -1.6863949 1.7042052 -1.9192156 -0.54685307 3.5842454 3.4116344 -1.0392536 -0.0076426417 -2.0895894 4.441308 0.09278537 -3.921247 3.7830024 -2.0531833 -1.1304467 9.43335 -1.7513425 -1.850817 -3.5715878 -1.4249133 -1.3025697 -1.7511566 -2.518163 1.0983198 -1.7669839 4.8325934 -4.999853 0.6445168 0.9159664 -0.7503743 3.068668 -0.22956777 -2.2153494 5.896523 1.724773 -0.8492567 7.0854254 5.8213477 7.3001766 5.0014477 4.8905106 -0.08478225 4.083885 -2.9492316 0.22173905 3.0309758 -11.960772 -4.5678196 -1.9807366 -6.4377537 -0.42771626 6.714405 -8.0109 2.807208 -3.332776 -0.0067586694 5.7732635 2.2012076 -2.8274112 -0.6193117 3.1315672 -0.14576621 2.1526957 2.8933964 1.2678782 1.5201894 -6.67823 -4.135784 0.65846974 -1.7466589 -0.91821396 5.8216467 1.853229 -2.787469 -0.700674 1.9259862 2.6233006 5.479418 -2.0699286 -3.898228 0.2954708 2.9437115 -3.4171896 0.21711598 -6.129328 -0.4214577 -0.65630424 -5.634015 5.1671066 -5.154709 -0.71298265 -3.121679 0.67523736 0.69037 3.7466216 0.41667747 0.0026496202 2.4221344 5.8692517 9.332543 -5.4176784 3.0695972 1.204673 -2.3019066 -1.4871045 -2.11401 -4.429802 -0.993261 4.2501845 1.1171163 -0.40735692 2.3640869 -1.8847294 0.47257543 -2.616337 2.1194758 1.9262908 2.8123288 -2.8305223 3.1368701 -1.3376836 1.6081529 4.7022877 -0.6196329 -0.01091706	CTBT is an organic heterotricyclic compound that is tetrazolo[5,1-c][1,2,4]benzotriazine substituted at position 7 by a chloro group. An antifungal and chemosensitising agent that induces oxidative stress in yeast and filamentous fungi and enhances the cytotoxic activity of 5-fluorocytosine and azole antimycotics. It has a role as an antifungal agent. It is an organic heterotricyclic compound and an organochlorine compound.
21608483	2.4919784 4.0818467 3.0095427 -1.4728886 -2.4900522 -4.592257 -0.16107808 2.9723961 0.954403 4.563711 4.300641 -1.4067507 -0.7456001 2.2415028 0.49390382 -1.9193659 3.3255553 0.0015476681 -6.9943523 1.9207153 -4.9259424 -4.5820713 -2.956799 -3.8620865 -5.372964 0.8812986 1.0131376 4.653006 -2.907052 -2.2565598 -1.0081534 -1.0207156 0.6136242 3.7938151 4.3344965 3.1986487 1.8892626 3.4448922 -1.9302182 1.4362274 -3.059438 -0.8980197 -0.2917574 -3.1384907 -2.8247948 2.1615663 3.4786792 0.0031518042 -1.8767153 1.3328986 4.824538 -0.09943066 3.9959965 0.97093964 3.996091 1.5550804 0.54928404 0.16588934 -2.4268365 -3.2640529 2.499625 -4.6606226 3.0041037 4.1489406 1.3983153 -0.6916406 2.7677977 -0.85334086 2.064043 -0.503742 -0.11230783 3.6415303 -4.211713 1.766325 -0.65961385 0.74560815 -3.0951834 1.6335866 0.9779133 0.3359294 -1.1599625 -1.7910118 0.20979702 -0.49538642 0.5168874 -1.3221437 5.1730165 3.813454 4.5607924 0.27316844 -0.94291705 -1.3025973 1.417407 -0.79645765 -1.3239611 2.8133273 4.1298566 1.4681078 1.5896858 1.6546689 3.9166648 2.6802974 -1.5920274 -1.634709 -2.099726 -1.5060285 -1.6148965 2.6113462 3.605223 4.2403674 -3.857417 -2.9211903 -2.4841614 -1.6542768 3.138733 1.0640347 -2.3453178 -1.367939 2.0615258 1.6226201 3.7502139 0.4046647 -6.47365 -0.24908882 0.2075282 -4.309963 4.0016985 5.114544 -0.15667312 5.195626 1.8453217 -0.32653162 -4.0268683 2.2427568 4.4172363 0.50085825 2.7134783 0.9757576 6.5179763 0.5903368 -3.282346 -0.47124505 0.5709739 3.5311086 6.5296226 -7.270638 -0.8633491 5.9969583 -3.4444764 2.186123 2.1971264 -0.5333388 -5.448255 0.51360124 -0.30490354 2.7909343 3.0586941 5.3778067 4.964691 -0.4031929 -1.8938844 1.8628497 -3.9196622 -2.8841157 0.34614256 -0.77273655 6.048053 2.1393495 -4.002418 0.5238831 3.1975932 5.448433 1.8017098 -2.120187 -0.9145815 -2.3522105 6.863535 4.4614854 0.733225 -1.9669807 0.021036327 -1.0264953 -2.7094429 0.2424633 0.62131065 -0.596987 1.5089984 0.43869224 1.6662341 0.77433854 1.4572992 4.7739496 0.96130884 -0.36636192 0.13652545 2.857065 1.836213 -1.1675987 -1.9948536 -0.039770454 -3.5348215 -1.0499369 3.7705827 3.6082866 0.5886902 0.7350035 -0.75190294 0.22190595 2.9000206 2.631359 2.059305 -0.10314274 -1.4022064 0.025379196 -1.3787215 1.2684044 -1.434871 2.7975202 5.961106 0.9759768 -0.77339673 -1.7627045 -0.975812 2.383968 -4.7523775 -4.172517 -1.0258324 1.904672 -0.048728585 0.17116635 0.39608324 3.7169356 -0.47008768 0.2851957 0.5770378 -1.6001812 3.7755785 -1.3018271 -1.6381491 -2.2623456 1.6579913 1.0231922 1.090568 -2.9872794 5.1124663 1.8347692 -1.5411783 -0.018310376 -0.058203593 1.2779957 2.3559935 2.847608 1.8677685 1.5717868 -0.71251523 -0.5339877 0.061424956 -4.25949 -0.88900554 1.1208018 0.34490046 0.36592335 0.8233292 -1.6011459 2.4001052 -1.7599937 1.8354958 -0.6846984 3.0025258 -2.1757376 0.5052619 1.606453 1.1479524 -1.7458138 6.266923 3.5263293 -1.086572 -3.709886 0.22309026 1.4659694 0.3367867 -2.0309765 -5.1537914 -0.82661426 4.4421515 -3.0920994 -0.911791 -1.5046089 3.0033672 1.9457229 4.82374 0.2224095 4.9706926 -3.595669 0.29614452 -3.911581 -2.5986683 4.062715 4.1194253 2.0352376	2-C-methyl-D-erythritol 4-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-C-methyl-D-erythritol 4-phosphate; major species at pH 7.3. It is a conjugate base of a 2-C-methyl-D-erythritol 4-(dihydrogen phosphate).
53356758	4.5936527 25.740417 8.447881 -14.7408285 6.8114004 -41.49882 -0.24135885 13.585007 6.45687 10.909543 10.84418 -26.75303 -12.1328335 7.3188434 2.3123252 -8.525266 3.8083076 0.9341677 -53.88327 16.354837 -23.867277 -30.251589 -14.316901 -33.27798 -21.15473 22.895428 5.0306296 24.137686 -9.271147 -19.350544 4.2298713 -9.978949 3.00298 25.843351 39.695663 11.601625 -14.439096 41.682068 -4.2723403 14.508985 -23.33404 -14.783845 -7.5944858 -6.4396477 -28.66291 1.4862975 -5.4482493 15.348106 -3.8550084 39.844494 27.976185 4.69699 24.943512 12.469382 34.281788 -15.365368 -0.8071928 10.354132 -7.050511 -11.10132 4.055951 -34.63427 9.266427 36.64833 3.5291123 1.2308688 3.1257796 3.237959 3.6989865 -13.684178 0.37701052 3.7305408 -24.9646 20.65508 -2.7279162 -4.4591055 -24.901318 27.162613 1.6030089 6.844762 -24.964466 -17.073277 -4.9158664 17.505356 8.093403 -4.1225486 24.392456 10.828748 35.6983 -16.441273 3.6015458 8.509414 11.623538 0.41356692 0.32498896 -4.7816916 18.999552 2.4626718 13.608972 11.838961 26.09528 13.306227 -29.963736 -3.5360446 -3.7935996 11.653773 3.5608425 9.271287 11.239952 24.956789 -22.545471 17.133533 -10.93521 -4.412623 23.98919 -15.321847 -9.095069 14.230454 28.101694 29.184164 36.91691 12.2024 -38.35863 -5.0102687 14.169999 -52.70953 36.523476 35.28249 -15.180687 25.660172 24.221838 -5.909378 -23.753887 28.179235 46.58713 -1.940627 20.0201 -0.5346432 47.694214 15.443767 -22.103931 2.5231314 6.120692 14.874995 53.522423 -38.688885 -20.261497 44.451458 -34.475845 7.024952 24.276844 5.297462 -30.460278 10.523324 -12.373653 17.332897 40.11463 35.867836 54.846024 -9.529867 -41.926277 7.2673054 -27.54803 -14.71524 22.641918 -1.7800982 52.914238 25.799614 -23.746796 12.8744755 21.024605 36.24743 8.767274 -2.8393874 -8.638288 0.08499093 45.373734 26.31565 -27.71016 -27.10945 -12.930359 4.6330633 -23.256243 3.5272985 18.651403 3.8130426 5.7505383 -11.504402 14.8666315 15.720858 14.733453 35.258465 -1.355635 3.4868011 -0.41587636 14.726155 3.6983223 15.827587 8.110635 3.084637 -14.2805805 -4.403957 17.352718 23.65376 13.790298 -13.739848 -2.3161216 2.9059134 4.0662856 15.572976 -1.4692175 -4.282796 -0.6112187 -18.592598 -8.08064 10.086208 -19.749374 1.553608 28.242655 -17.14007 -12.390052 4.1472216 -9.345962 21.561466 -40.31161 -12.7861595 -23.669018 3.1292975 -6.6551704 19.484137 1.536006 8.734001 -10.712094 -3.633392 -2.7055159 -0.06359797 39.69016 0.06307493 -23.644804 -4.209516 -7.198788 -9.7020035 5.1358666 -7.4451785 23.683811 9.671794 3.397023 -16.875473 -9.02858 11.005928 16.489897 1.7249082 -9.265114 15.375775 12.404528 8.220082 9.115412 -37.16137 -22.813625 0.081774816 -6.521349 -17.35655 1.941195 -9.288553 17.235332 -4.912202 12.315232 -9.368206 27.154242 -9.980348 -9.446778 -4.654576 3.1800215 -0.8300037 24.659634 43.597363 -12.724455 -24.1239 23.827072 -0.22991994 -3.1983814 -11.151954 -7.0841436 -5.923519 32.19451 -5.3935747 -3.4425242 -9.240202 26.134165 14.0711355 20.271654 -6.101983 35.945183 -4.8648043 10.601295 -34.107533 5.315686 -4.7032623 21.857092 16.150745	Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/24:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(t20:0/24:0).
5484740	-2.7381601 3.2709534 1.1787096 -0.06573607 -0.6785455 -11.725097 -0.76778823 0.35585785 3.8855252 6.5891533 1.2922378 -5.640544 -2.996076 6.3029203 5.1968813 -2.8948693 4.346895 -5.1378665 -16.256336 8.111515 -5.7667646 -6.70179 -6.7008615 -6.1943927 -5.083721 0.40880552 0.91345227 6.147513 -4.8759575 -5.0227246 -2.6128438 -1.0735626 0.47040045 8.202797 9.663474 2.2104375 -5.26901 8.800717 0.38725126 0.9121182 -4.899514 -0.5535609 0.9796151 5.742252 -4.807516 -1.0547283 2.2054071 1.3933198 -2.9554827 12.754582 4.9009113 0.23761676 8.973651 3.3933806 7.7521534 1.9582031 -5.7016325 6.186119 -1.0412613 -2.4281387 3.1326249 -6.9140353 -0.28765458 6.5790987 -4.754693 0.54139453 1.2559249 0.72159874 0.7592711 -2.9009998 3.540854 2.0272248 -4.556442 1.933111 -1.4035895 -4.67658 -11.904005 8.328095 1.7867837 4.7466197 -3.544343 -4.320815 -1.9915706 4.986119 1.2262433 -0.9026004 1.6633327 2.8504956 5.9095755 -1.8780303 -1.0634735 1.4383786 -0.587616 3.8786485 1.0072442 -3.6096056 6.7653604 -1.3750064 0.09803437 0.206619 1.6593932 2.3866396 -9.252226 0.9238857 3.5188391 2.2955742 -0.86426187 0.40712908 3.084726 3.4701521 -7.948125 2.9167387 -0.7280079 -2.8066049 3.4207535 -3.950353 -2.1328526 2.671802 4.904612 8.554271 7.0793753 1.7664194 -6.1731844 -5.078151 5.402347 -10.254579 9.656993 3.3376276 -6.040356 5.725089 2.1344151 -1.0495359 -5.172214 9.222546 9.194955 -0.9969769 3.3678536 -2.876575 9.249189 6.6492453 -7.8790965 0.7615151 3.035439 2.6920617 16.65082 -3.8375535 -6.2741456 9.310868 -9.179597 2.1107776 4.9094753 -1.3637764 -4.590271 2.1163511 1.6483742 3.708691 7.349865 6.5222173 13.171376 -2.2921863 -11.201675 2.2608383 -5.9825444 0.24960054 3.3808813 -1.3847914 14.749437 5.1826177 -5.1329603 0.13895711 5.1713247 6.8364787 3.8955772 -1.7009906 -1.9917337 2.256619 11.751758 8.410628 -2.2593493 -2.6690547 -3.4666843 4.0238957 -3.7526326 -0.038542405 3.8256154 0.35260966 -1.0576102 -5.1284094 3.850197 0.56617993 7.0520177 6.3351307 2.1405053 3.3571851 -1.3928701 4.1233573 3.4320462 2.1645694 2.8549397 -0.16938934 -2.69426 -5.1964 6.866973 7.726317 2.179787 -1.248946 -1.5779405 -1.5162836 2.319641 4.9188743 -1.6309454 1.3168546 -3.3934827 -2.7881546 -0.23684561 4.7556186 -2.0146997 -1.1234539 3.4370584 -5.215756 -3.6139991 1.0873201 -1.5304091 6.736647 -7.767249 -4.5639887 -4.6977415 2.7971761 2.2259736 3.2332275 2.1870766 2.863434 2.7676105 0.57058823 -1.5365036 0.12872063 8.253645 -0.688765 -9.637849 -4.6525836 -0.34381008 -3.789613 1.824457 -2.4122334 2.308753 2.2403111 3.8724406 -7.4655437 -2.9018495 1.298964 2.082816 4.518003 -1.7535332 2.2940981 3.2568417 3.0622568 3.121317 -10.622527 -4.601515 0.23230284 -1.4633708 -4.8001304 -0.91352916 -3.106008 -1.3885589 -3.6402981 5.569157 4.0182757 6.3678584 2.280889 -2.3720577 -2.4845097 0.7369349 7.144115 9.48122 5.4717526 1.2702464 -1.6214945 5.6211014 -2.101226 -5.782695 -2.75583 -2.767954 1.6324346 9.79396 -6.668664 -0.3864376 -3.117615 10.6153345 5.6318107 7.253468 -3.7852373 11.740784 -0.3731249 2.1918457 -6.1670938 0.15096325 -0.060320392 7.4090195 2.95618	Gluconapin is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-[(sulfooxy)imino]pent-1-en-5-yl group attached to the anomeric sulfur. It is a conjugate acid of a gluconapin(1-).
68655118	-0.06933156 9.020014 -0.48627776 0.13888426 0.28173605 -12.5139885 0.59175277 5.1945767 7.6253057 1.6932825 3.287293 -7.5038013 -2.0064409 10.737604 1.1985455 -2.6833665 5.326377 -0.7664646 -18.03819 9.21588 -5.6824856 -9.254226 -7.4407797 -4.875456 -6.364722 -0.45035756 -0.39919958 6.5583444 -1.628631 -6.327528 -0.30390668 -0.65191156 4.3017693 5.9500375 9.879012 3.0285048 0.35954627 6.9791555 -0.47999248 -0.22939117 -4.37158 3.4747136 -0.90370727 -3.795164 -6.427005 -0.22203258 2.1208134 1.7658212 0.13648556 5.524025 8.124694 -2.0485086 4.850217 5.235685 7.0010962 -2.7811477 -1.827574 -2.9861948 -5.6814814 -2.973209 0.31123394 -3.3868036 2.8916774 6.180123 -4.6075354 1.5217459 0.853964 4.1709194 2.9264603 -0.6350573 1.1846164 3.6804476 -7.0633383 2.9112704 -0.3692401 -1.6486936 -9.47602 8.285045 2.685535 5.295683 -3.3049846 -7.452304 -0.2263379 3.1831923 -0.31426483 -1.1378815 6.859694 3.2463348 6.450054 -5.143057 -2.4839346 0.29588366 2.789296 2.0125694 -2.4611638 0.32223517 6.7479763 -0.41834974 0.9257391 -2.1378913 2.7072499 0.13705993 -11.239893 -2.4176266 4.1904774 -0.5558387 3.5791216 -2.5730214 1.5672106 6.848454 -5.146328 -1.5811049 -1.8998826 -1.0609698 7.663307 -3.0561268 0.6861663 -0.1704205 6.390549 5.7794642 8.008324 -0.43189418 -12.46612 -2.4353685 5.6623363 -10.713644 12.327313 5.8008738 -1.6882972 8.563008 5.7941556 1.8513066 -10.120398 10.474703 16.670841 1.9284697 7.1007476 0.8497733 11.26625 11.2277775 -0.9528322 -1.5261465 0.38729903 4.5666885 15.294982 -5.683982 -3.9433026 11.573749 -9.144315 1.8760372 8.631448 1.5964811 -15.016699 0.35610637 -2.287289 3.93912 12.302509 6.9771285 10.654694 -5.85243 -9.648201 0.21387379 -11.572067 -3.1376028 3.843691 -7.0826983 18.55669 5.4507604 -7.7798376 -1.4077766 4.8479366 5.279278 7.8181577 -3.0927904 0.38635096 -1.6648102 10.242855 5.449285 1.8672892 2.4666827 -1.1470163 -0.2266936 -4.282714 -0.9895788 5.906898 -3.6951985 -0.8773554 -1.6157867 1.0497429 -2.7556407 6.911129 4.0361147 2.8504362 -0.8041167 -2.6200495 5.1495547 2.7360826 -1.5839716 -3.3172717 -0.08931665 -3.4011452 -5.0861225 5.1308045 6.9374146 3.9846065 3.0785668 1.5672743 -2.0113037 3.765332 7.113027 3.4034467 1.6423768 -2.3801358 1.0235192 0.15667102 3.8831074 -2.1956298 3.637299 4.269622 -3.7832906 -3.179009 -5.482168 -3.6701949 4.0727863 -6.121064 -6.2012224 -3.2825177 -1.6262977 0.7862102 -3.4532592 1.4660778 4.3410234 -0.7299452 1.119929 -3.7423255 -0.57906204 7.3507957 -0.62138987 -3.9224317 -2.451865 0.72446537 -4.5795155 -4.7135777 -1.394915 4.7367563 -1.5081793 2.053412 -2.9072628 -1.4385121 -1.0052304 4.951598 3.5682619 -0.9475803 0.8556107 0.68961585 5.1645713 0.68686604 -10.553093 -3.4029374 -0.5974492 -3.114847 -4.9594283 -1.9399368 2.1453927 -0.105086945 -2.6432128 3.1530483 0.22891723 1.6477206 -1.6279949 1.7198825 1.8106272 3.643035 0.13768847 9.770079 6.398502 0.7472017 -5.7555647 1.1573977 0.8672361 -1.650629 -4.828579 -5.186536 0.9941684 5.489408 -6.991258 -0.23907918 -3.5232089 6.9536977 -0.48726162 3.0197716 -4.1969204 11.743887 -3.86576 1.3206068 -6.43868 -2.1885118 -0.23629224 3.6549282 5.932343	5-(2-methoxy-2-oxoethyl)uridine 5'-monophosphate is a uridine 5'-phosphate that is the 5-(2-methoxy-2-oxoethyl) derivative of uridine 5'-monophosphate. It is a uridine 5'-phosphate and a methyl ester. It derives from a uridine 5'-monophosphate.
51351656	3.4922395 15.937517 4.113492 -3.6035802 4.1582003 -25.193478 -0.8913907 11.120888 8.804424 6.1343718 8.628785 -14.144084 -7.0726423 9.500474 2.1463063 -7.636092 2.476343 0.51531357 -30.096169 12.444224 -15.615651 -16.812769 -12.3145685 -13.436512 -12.338822 5.5696316 0.2293233 13.679102 -6.0884433 -12.020573 0.49790132 -5.8367863 1.5271215 12.730672 22.166117 5.121543 -3.0037947 18.17256 -2.3908844 2.8179855 -12.010486 -0.17859524 -2.484315 -4.7338977 -14.006522 0.54686964 1.7697548 6.1050897 -1.0462686 15.683934 19.02742 -1.5924817 12.470999 6.969231 16.1868 -8.81809 -2.7543144 -0.7918934 -9.243119 -5.059147 2.7338767 -12.916755 4.2043977 14.31434 -1.5146537 1.9092296 3.9494739 2.8603377 5.971137 -6.5600533 2.006476 5.1051693 -14.69543 9.434863 -2.4380772 -2.6180038 -18.496359 14.960764 2.1354864 6.417466 -11.265769 -11.413677 -1.2402008 6.4554596 1.9383122 -3.9031208 15.65726 8.194262 16.820341 -8.446268 0.086168334 2.6151998 4.9641743 1.229517 -6.314079 -2.0197964 11.521717 -0.68118376 5.571364 0.7761518 10.574124 5.924991 -18.25061 -2.8667002 1.684151 3.2694213 3.3531065 -1.6633848 4.260324 15.729842 -13.327649 1.635644 -5.4174566 -1.7698557 18.393234 -4.7562914 -3.1362534 2.104437 16.90669 12.794514 20.149801 2.4009914 -23.872444 -3.9996197 10.400069 -27.699747 24.884995 17.811714 -4.9436584 15.605492 12.149288 -0.031975675 -17.031536 17.963032 28.120811 1.9826608 13.224114 1.183694 23.726929 14.424816 -6.7441473 -2.7823772 2.51399 10.355095 31.397728 -15.706086 -5.2931886 26.140858 -17.807539 3.0092142 14.408038 4.748809 -23.018696 0.25345385 -3.3853307 8.904297 22.326332 18.640743 24.997135 -6.5131416 -19.422329 3.4787602 -18.562159 -7.8279896 11.062532 -8.453986 31.983976 12.252672 -17.459248 3.3526618 10.757378 16.911514 8.618052 -5.120052 -3.812155 -3.0543454 23.821861 12.662804 -2.8067348 -7.627186 -5.860962 3.383351 -12.689635 -1.539438 7.9871564 -3.2087255 -0.6930378 -5.120419 7.7624087 2.0694222 11.108693 16.30361 1.0928533 3.655539 -5.2855144 7.584915 4.7511945 1.0739768 -0.9320126 2.651951 -9.322063 -7.481883 9.302153 16.4424 10.234345 -0.30528694 0.67029923 -2.0345457 5.9142303 12.51533 1.0878762 -2.6866424 -3.1896899 -4.437724 -5.701052 5.912295 -5.1826935 2.1896286 12.48997 -8.3143 -6.70561 -4.167272 -5.9491696 8.80244 -17.9218 -9.972876 -12.051133 -1.1385295 -1.4063994 4.1372375 0.70952916 8.241762 -0.769836 -1.2115873 -1.5470308 -1.794864 20.346216 -2.0262563 -11.967976 -4.599217 0.95485055 -6.640495 -1.7159431 -6.1911774 12.765666 1.4907819 2.8641808 -6.506762 -5.393307 2.1092968 11.044489 4.9678383 -2.0546665 5.3880897 4.648862 8.710093 3.144944 -21.270264 -9.388011 0.5697819 -3.2706287 -7.809882 0.46860096 -4.6908855 6.4640894 -4.852874 4.0730596 -0.6854318 11.636128 -3.450664 -0.42301124 0.12989137 4.6685724 -1.3488584 18.56118 17.466505 -0.4665969 -13.516529 7.908214 2.858402 -0.71087855 -8.882975 -7.413801 0.064487785 15.117245 -8.294177 -3.0336957 -8.583865 12.968733 3.8199644 9.361681 -2.6861358 21.100483 -6.6730638 5.968971 -18.117731 -2.8055444 -1.7921668 8.101389 10.135329	UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine, having an anionic diphosphate function and a protonated primary amino group. It is a conjugate base of an UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine.
25244466	6.4261394 16.623713 5.219442 -12.723248 1.3155196 -13.666462 -7.81009 8.6768 -10.629207 9.46853 18.066639 -13.587938 3.9008822 -2.5718598 -0.7734698 -6.93725 3.1368 11.678818 -22.893177 3.6320007 -9.0886965 -6.00288 -0.18053138 -20.954828 -9.305619 11.221114 1.2578372 18.75494 -11.153803 -12.168553 1.858826 -10.279437 -6.264479 10.780367 20.027678 12.185011 -5.82522 24.765223 -2.7238526 10.321711 -3.8163643 -14.378832 -4.4591575 -8.136339 -19.740297 1.4549776 -2.1777883 7.034573 -3.3156095 12.572704 17.6506 8.634238 12.490935 10.823207 10.746554 -13.419707 1.1432325 -0.4048484 -2.729858 -8.681896 -1.9080797 -21.03753 3.8289936 25.76073 7.950359 1.5237778 3.2814918 -3.1546187 10.947328 -6.517908 2.0615892 -0.28747407 -11.274151 9.97306 -4.1372676 3.5346346 -7.198842 15.159476 5.324557 5.753057 -11.4338045 -2.1437643 1.7637388 14.658678 4.3676596 -0.9306148 7.353829 6.963761 25.233496 -14.540427 4.2156167 8.312864 12.961615 -3.4419105 -2.1057384 -0.6291417 5.586044 -0.9176454 10.115813 11.152748 12.59036 7.472467 -11.506427 -2.9133286 -17.412191 7.657976 1.9966233 1.5543022 6.9549003 18.225527 -9.433795 4.609831 -18.718937 -5.0933995 3.6747627 2.1011746 -10.3358135 9.280311 12.962654 15.758295 24.436785 4.917875 -10.733794 -0.71661377 13.015641 -32.28107 19.237364 25.38482 -1.5061506 17.994179 21.014894 -11.747243 -10.720956 10.469824 19.015984 -5.648499 8.623792 5.2050705 27.403873 4.993842 -11.233766 -0.22457394 0.9163586 9.682362 23.910372 -31.075832 -7.480099 24.1701 -17.99118 2.409772 6.3284593 0.23049043 -18.563427 4.6950116 -8.666993 7.524686 11.14672 23.166822 31.332767 -5.3893986 -22.004925 5.629697 -11.585753 -12.931336 16.782457 0.6028772 14.868638 17.799557 -11.514807 13.768814 8.484409 17.701817 -0.5856887 2.404691 -4.88833 -0.55954516 29.18749 10.445525 -18.289972 -19.457098 0.7535096 3.4034033 -10.470955 2.3744407 14.657445 7.299318 -3.1546814 0.638566 10.270962 14.54876 4.8346453 25.700476 -1.3391817 -2.1080866 1.1446441 5.451831 7.7322555 11.128546 7.38452 3.9358332 -11.205933 -0.84303933 8.060231 7.4665604 7.181536 -11.145911 1.1888425 -3.0353684 2.526873 2.829808 -7.2670445 -0.20317098 10.327273 -16.597683 0.26169455 -1.0245523 -7.7808566 -5.3555756 20.075233 -7.2384877 -8.102566 13.0808735 -10.994862 10.808007 -35.16033 4.401563 -13.271519 1.6309928 -11.301084 12.030815 6.057176 6.6422834 -8.415785 -11.870003 4.061134 0.9172713 24.562393 -1.9716289 -13.681976 -4.368004 -1.6126664 -3.7115657 6.52804 -7.134729 7.7150064 6.4792304 -0.15977031 -3.515477 -6.084355 18.247398 14.131109 0.936622 -1.9467471 1.5455674 5.668789 -7.005731 13.61019 -14.682237 -14.246729 -7.18492 5.775085 -11.334277 -1.7186552 -9.2034445 11.719431 -0.77994585 5.182917 -10.015734 15.777361 -8.440189 -9.010863 -4.4109735 2.408616 1.4394958 5.237316 27.279194 -6.8143835 -10.030115 15.13229 -6.391107 -8.401466 1.5768939 -7.7989054 -1.1390275 17.862625 8.356284 3.8711839 -7.023034 13.447471 9.880181 14.622601 2.263383 14.181174 -3.9876 9.214197 -12.195649 5.1041336 0.521504 6.830446 9.877366	1-alpha-linolenoyl-2-hexadecanoylphosphatidylglycerol is a phosphatidylglycerol (18:3/16:0) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and hexadecanoyl respectoively. It has a role as a Brassica napus metabolite. It derives from an alpha-linolenic acid and a hexadecanoic acid.
86289689	0.80332506 2.4230568 0.21877688 -4.031681 -1.2691475 -3.9419804 -1.8447286 2.183106 -2.9853113 2.1865194 3.8483143 -5.017319 1.3602896 -0.24082792 -0.091863304 -1.4056785 0.52406865 1.4562411 -6.1835465 1.2628746 -2.6742923 -3.148454 -0.35094586 -7.149176 -2.6669278 2.8759892 1.576265 6.6605725 -3.0977173 -3.6023402 0.1412783 -2.2713208 -0.9138256 3.8714633 5.4880824 4.294272 -1.5162693 5.4970784 -1.3201485 3.648026 -0.67165434 -3.2498193 -0.9313072 -1.523245 -4.737787 0.779233 -0.7362228 1.0538576 -0.7507689 3.3280256 3.7943876 1.9285654 2.2003946 2.6365669 1.8251404 -2.3259733 0.52321196 1.1746898 0.87801987 -2.544485 -0.47064713 -5.2088385 1.235912 6.561862 0.8904509 0.66235244 1.4799827 0.4902432 1.8965949 -2.2439113 1.6946968 1.1450047 -3.738172 1.655999 -1.9686435 -0.16332631 -2.695584 3.8835008 2.2326176 2.6522863 -3.871903 -0.8113422 0.11276836 4.300453 1.3649731 -2.2034364 -0.5871444 0.9212976 6.2901 -2.6694384 0.17075033 1.1609704 3.1263041 0.03557753 -0.2968918 0.3120582 -0.2231004 -0.51941735 0.06875753 2.8539135 2.9077017 0.67830706 -3.310803 -1.6774842 -2.6857028 2.1833215 -1.2456758 1.2857673 1.397536 3.4236772 -2.286054 0.38676834 -5.382428 -2.014822 0.7879354 -1.1004772 -2.1567032 3.9711912 2.8153086 5.5536656 5.127432 1.483774 -1.0715083 -0.1614702 1.8053174 -6.954252 4.4700255 6.4538302 -2.6211438 2.4795911 5.058439 -3.294182 -3.7445302 1.6934807 3.7254188 -1.7445288 1.0517497 0.6783674 7.9579577 0.66496325 -2.565789 0.5845965 -0.1687727 2.9254596 5.077333 -9.1045265 -3.0329452 4.5864673 -3.638173 0.10253767 -0.14600986 -1.35373 -4.841417 2.4796767 -0.41148806 0.97046196 2.273829 4.677469 6.7365 -1.4822978 -5.283176 2.0280938 -0.8053252 -3.8839953 3.0186627 -0.0038990676 3.6216805 5.031752 -1.9873412 2.3179808 0.5662388 5.4010963 -0.29844275 0.92955315 -1.8091465 -0.35836342 6.7217875 3.010935 -5.4953947 -5.7273774 1.1528956 -0.8058853 -3.9995909 0.58432186 3.7341585 2.363181 -2.475797 0.36747938 2.1397536 4.147564 2.239525 6.306066 -0.16986772 -1.2320623 0.79554415 1.8014113 3.0784214 2.2110763 2.7497063 0.8276651 -2.3462665 0.96017873 1.7710525 1.9772848 0.54285765 -3.6017935 1.2957593 -1.3554257 1.6767697 -0.50892884 -0.94349307 0.5000859 2.0251567 -4.0795274 1.4707261 -0.9515861 -2.3779972 -1.5519767 4.055478 -1.8474762 -1.4680891 3.795302 -3.2086997 2.9722152 -8.169803 1.907521 -3.1894858 1.5776608 -2.5354412 3.993176 1.0996231 2.0209136 -2.302983 -2.1868024 1.011341 -1.4651339 4.2113323 -0.8996036 -3.515063 -1.5636243 -1.8552443 -0.4840225 1.0417342 -0.94928163 2.0651436 1.5944211 -0.8478621 -0.95801705 -2.8452222 3.1842802 3.9900491 0.31292233 -0.8326194 2.262049 0.23860244 -2.2142775 4.4952707 -2.9443948 -2.4280317 -1.4182465 0.9022463 -3.053895 -1.2901592 -1.6583874 1.2435038 1.6398293 3.5781581 -2.3583314 3.4053745 -2.3448627 -1.7869589 -2.0946608 0.018626094 1.8597997 1.1253288 5.4033103 -1.3103478 -0.8053889 2.058217 -2.4148953 -4.460743 1.9077361 -0.7131486 0.021324992 3.480345 1.883941 -0.22559513 -0.4747032 3.342221 3.2889931 3.6789446 0.4560213 2.7869384 -1.9184791 0.0837065 -3.9461548 1.5994477 0.1984882 2.3291373 2.653424	(2E,10R)-10-hydroxyundec-2-enoic acid is an (omega-1)-hydroxy fatty acid that is trans-undec-2-enoic acid in which the 10-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-undec-2-enoic acid.
132282456	2.4131165 3.5079167 1.9870005 -5.369965 0.5459488 -7.9455757 -1.6079743 4.1431746 0.39953673 3.7984278 2.598218 -5.380937 -2.9297025 0.63678014 -0.5315536 -2.2840204 1.1498183 1.4583347 -13.070984 2.849676 -6.582828 -8.803548 -4.084746 -10.437309 -4.8293095 6.6489844 0.94791454 8.671454 -2.9607818 -5.0955143 0.3856885 -4.551649 0.6763369 6.5747867 10.171564 3.6193936 -4.823122 13.392819 -2.8287709 5.188931 -6.4252234 -5.1485267 1.0934349 -0.3265863 -6.8047266 -0.5450789 -1.6202177 2.5342991 -0.5275245 9.658087 6.9422755 -0.09398615 7.2531195 3.1442606 7.456243 -3.6721182 0.3955667 1.5747505 -0.53538984 -1.391161 -0.22527176 -8.192711 0.026831048 10.437752 2.675157 -1.184194 0.5777703 0.5136018 2.762759 -5.0618296 0.13853379 0.97737235 -6.8221526 5.3574615 -1.5729879 -2.2255569 -5.826016 7.1234455 0.38958368 2.415615 -8.821691 -4.914798 -0.4375255 4.596855 3.4066656 -1.9422795 3.8591218 2.837589 9.507507 -4.891396 0.5631602 5.3103724 3.595481 -0.36146453 -1.3330158 -1.765869 3.0782971 -0.8077034 3.7927327 2.9755917 6.6561756 1.9771382 -6.5112987 -1.8100054 -2.6049287 5.76066 -0.20847787 -0.93096673 2.3985918 8.577972 -6.123288 5.113881 -3.3887823 -0.61230433 6.4347386 -4.025651 -0.75988793 3.031134 7.050494 7.746921 10.549407 2.8531659 -8.730169 -2.2886193 3.7348523 -16.32541 9.192153 8.272244 -3.483922 5.7435656 7.3931675 -4.773157 -7.6020246 7.294617 10.320469 0.6386453 5.81412 1.4930944 13.021814 4.0359864 -6.893826 1.0815603 0.21345799 5.1388626 12.8538265 -11.14597 -6.333956 13.167808 -8.989807 2.10042 5.0545907 2.0919917 -6.862467 1.3847477 -4.5956287 4.462021 10.353049 9.69949 14.700585 -2.217829 -13.452153 1.8188865 -6.667392 -5.2192717 5.3850393 -0.7984466 11.259092 9.74254 -6.985723 4.9160933 5.4835587 8.747014 0.6289796 -0.1694051 -2.1749291 -1.2421057 12.718287 7.150854 -8.407451 -9.050949 -0.5679319 1.5189264 -6.8752933 1.5460964 5.1828413 1.688573 -1.7055928 -1.7158352 3.8871293 6.479122 5.070379 11.221749 -1.4009038 0.5688921 -1.4218649 3.4221084 0.9493089 5.6120963 4.522491 1.8591244 -5.7178235 -0.5702142 5.0515466 7.7932806 2.848039 -6.0746136 -0.24784417 0.39326736 -0.75849855 3.1439018 -1.9251271 -2.0384216 -0.12850586 -8.246754 -0.40562952 1.7119302 -5.363441 -2.1032734 5.401707 -3.5286293 -2.3463898 2.9564288 -4.0932484 5.674883 -13.70958 -2.0156634 -5.7296605 1.0029104 -3.3094952 4.923528 0.12742022 1.6438384 -3.1393538 -2.476059 -0.63489735 0.9365402 12.00717 0.15413271 -6.0211506 -1.3242214 -0.8992437 -2.8988738 0.83237225 -1.6634177 5.425433 2.3034468 2.6806362 -2.226905 -2.975002 2.4790483 6.22838 0.28598392 -2.7280345 3.4545877 2.427118 0.96200067 5.3383603 -10.042846 -6.285502 -2.3815222 -1.9616597 -5.3935556 0.10734482 -3.1909356 4.0037966 -1.5147705 1.8897152 -4.5654917 7.8947835 -2.5244777 -4.639085 -1.5236567 3.3834984 1.7592827 5.1713557 10.324768 -2.265332 -6.0322194 4.300926 -1.696264 -3.7078617 -3.0440838 -1.2284616 -2.789705 7.4148264 -1.7527333 -1.2955079 -2.1786838 8.148073 4.0159373 6.7603965 -0.656123 9.85009 -0.5428224 2.84211 -10.057119 3.3626387 -1.5966237 5.6260266 5.4814124	Oscr#24(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#24, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#24.
54582272	-2.3341172 3.1701221 -2.0428574 -1.1143999 -0.54451877 -5.5645666 -2.2243252 0.8480024 0.8685014 1.2675974 2.2299447 -3.4877272 -0.97338206 6.4065022 2.9036388 0.07760593 3.3121235 0.029876184 -8.466518 2.8851566 -1.8798318 -5.101117 -0.6478511 -2.019144 -0.22180018 -0.18420884 -0.31339756 4.920221 -0.11367519 -2.427772 0.5496554 -1.5542057 2.0782561 2.9180262 2.637779 1.5647383 0.13138433 1.8946224 -1.0422475 -1.27557 -2.226007 2.2266817 0.8930292 -3.0888467 -0.26127228 -3.029559 3.4158459 -1.306867 0.6432303 5.050241 3.4617567 -0.51412493 3.131733 0.8554896 0.7735127 1.2314781 -4.2337294 -1.1908969 -2.1504602 0.20135579 -0.4571987 -0.8081726 -1.5849926 1.5543028 -1.4228581 -0.19769843 1.6509229 3.4699113 -0.93141973 0.7741122 0.6190293 0.111585006 -2.072399 1.1322529 0.04921979 -3.2333982 -4.8613772 5.6894336 3.7165592 4.0703735 -0.792745 -1.9839773 0.52284735 -0.10438041 0.29232696 -1.5326025 1.3975977 -2.6894245 5.0159225 -2.539245 -0.85440916 -1.830633 -0.38187099 0.64080614 -0.2744965 1.1586496 1.1178298 1.5738963 -2.0707767 -1.2384199 1.1402607 -4.364422 -5.2259455 -0.5749432 4.322593 1.4633095 -0.4822333 -1.6849672 0.14426866 0.22821131 -3.0060132 -1.0467819 -0.9762509 -1.594968 5.580632 -3.3485613 1.4648461 -0.45995343 1.9471381 3.961947 2.2243705 0.34515148 -3.720776 -1.7234064 4.241274 -5.32202 4.596559 2.942397 -3.2401502 2.3806388 2.241272 1.0571936 -5.6780157 2.038957 7.2162933 3.6975157 0.52240324 -1.646345 2.7063224 5.6997647 -1.7926924 -0.6487366 -1.0323414 2.3017523 6.4913416 -2.8869598 -1.9023932 2.3250024 -5.5793624 0.49659276 5.143782 -1.8230071 -8.972899 2.5807533 -1.9891248 -0.07007445 5.3636146 0.11737442 0.79458535 -4.786509 -2.857911 1.1773047 -1.4645331 -1.4506768 3.3791897 -1.454429 8.896045 3.421324 -3.5432754 -3.6383457 0.32439148 2.650072 3.6968176 -0.80664825 -0.2970067 -1.8280793 2.3150573 1.4921794 -1.6970671 2.1523263 0.86471176 -1.007064 -5.467655 -1.7096643 0.60651916 -1.9784057 -2.6438994 1.3440771 0.48230648 0.091093756 1.7714579 0.39160666 0.71526045 1.0715288 -2.5148802 -0.13743538 2.733018 -1.6233407 -0.3466335 0.5897714 0.53908974 -5.6195374 1.2832177 4.1556606 0.7284654 0.39003736 -0.66089153 -1.5542583 2.8003576 1.4469564 0.5417419 2.9089968 0.06408362 -1.9609274 0.6285982 1.7243809 -0.22392622 2.095889 -0.620525 -2.1460862 1.2539501 -4.902424 -2.3682175 0.71449924 -3.3317513 -2.313023 1.0235409 -1.4532468 1.4221501 -1.88709 2.6896071 3.9386396 2.9325557 -0.5975361 -2.63485 -0.7683209 -0.4240579 0.020284805 -1.5322479 -3.029088 -1.5420992 -3.573751 -4.163803 -0.089859605 1.6291003 -1.2770425 1.6932561 -0.43068025 -1.4007701 -1.5186619 2.6569536 4.50833 -0.23980033 2.5998724 -1.1703271 0.6356526 2.6058052 -3.9025059 -0.53603697 -1.3649433 -1.9302009 -2.7575192 -3.3417664 0.5804477 -3.615657 0.0012396574 0.94596535 0.61023057 1.3081031 2.3136835 2.4649603 -2.4411292 0.15648702 4.664775 5.356196 0.025633037 1.8331687 2.455367 1.4634936 0.47394252 -6.569323 -3.7454123 -1.8105681 4.864687 3.2029765 -3.7154362 -0.08352083 -0.8425925 6.0557733 1.8003732 -0.42628717 -1.1247962 5.5890408 -1.1943269 0.9396006 -4.3471146 2.4340692 -1.8719419 1.5192577 3.5251458	(-)-gynuraone is a chromanone that is 2,3-dihydro-4H-chromen-4-one substituted by hydroxy groups at positions 3 and 5 and a methyl group at position 2 (the 2R,3R stereoisomer). Isolated form the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a member of phenols, a secondary alcohol, a chromanone and a secondary alpha-hydroxy ketone.
146014778	-1.4391614 3.873576 -3.972071 -0.48111275 -2.0192504 -2.9407704 -4.1062126 0.5309948 0.76022047 1.7787619 3.1678085 -3.9779353 -0.11361045 5.330783 1.5704925 -0.31099367 1.8213521 0.32349792 -6.048364 1.6350815 -2.3698301 -4.097514 -1.3587968 -0.34155706 -1.0319989 -0.3305995 -1.7200203 3.987451 -0.2901464 -3.057739 -2.383726 -1.7345551 2.097696 3.1953256 0.4607002 3.840248 -0.39082545 0.22357455 0.19927694 0.8411314 0.0036715586 -0.71566117 1.5373672 -3.3837702 -0.06419012 -1.5085734 1.8086996 -3.0251586 -1.2849625 0.70346534 3.07816 -0.5594117 2.407906 2.6519995 0.37869537 1.223072 -1.7632397 -2.6909428 -1.5775571 -0.34169018 0.34410262 0.40648007 -2.5686312 -0.61937594 -0.7420618 0.9741554 2.2798645 4.3291135 -1.5831038 1.7155483 1.4863619 1.0473163 -1.1097455 -0.31968725 -0.30057365 -2.198483 -0.98635626 3.4494417 4.3529363 3.8718069 0.4386488 -2.6304092 0.5645123 0.99479717 -0.77829325 -1.0746124 0.87115705 0.051288776 5.034019 -1.940674 -0.9111719 -1.1730388 0.35184938 -0.07672856 -2.341252 3.3644018 1.1326984 0.4006354 -2.1977062 -0.36246282 -0.95042837 -3.1056843 -5.2207365 -1.8521818 3.01138 -0.7052679 0.5457544 -1.44364 -0.3724504 1.2310958 -3.5349185 -2.0271144 -0.8978406 -1.636279 2.5820794 0.52690864 -0.25820908 -1.574396 1.0853419 1.5018702 2.203225 -2.6793349 -3.3868499 -1.5715934 2.231225 -1.788545 2.9459348 1.6732085 -0.3199325 1.2515919 2.7160149 0.18488708 -2.429496 -0.56277066 4.585391 2.5999045 2.0881836 -0.21105249 1.322048 3.4009786 -0.14374793 -0.08996674 -2.3819983 1.0922257 2.0780003 -1.7094818 -2.2003868 0.51384056 -1.4564177 -1.4759581 2.247293 -1.7318051 -6.012769 0.0840241 0.4319303 -0.7040507 3.8438907 -0.39179584 -2.5424328 -1.4069312 1.3255013 2.213387 -2.247926 -0.57680815 1.6414901 -3.0835397 4.1079164 0.53472686 -3.274547 -2.3999145 -0.81158876 -0.3561582 2.6085823 -1.9750934 1.0640259 -2.8431382 1.3873906 -0.36265165 -0.23443459 2.0090315 0.6681051 0.7947037 -4.437053 -3.0244217 -0.005943373 -0.66837114 -4.560326 4.186549 0.20993666 -0.42896006 2.7035623 1.5028911 1.2883265 -0.39367682 -2.685583 -0.9245703 3.2322667 -2.1814098 -1.3680164 -1.1194662 -0.81915975 -5.0514636 0.40361458 1.5861679 0.31067693 2.4446778 0.49057788 -2.241449 2.7431564 0.71653867 -1.2329578 5.151707 2.3069978 0.5334273 2.5123851 -1.2864243 -1.7912089 0.6400695 -1.6031642 0.03522186 1.7113507 -4.737743 -0.5796579 0.10227312 -1.4803102 -1.8642783 4.0972342 -3.4596205 1.2818909 -4.074038 1.6781873 3.262099 3.2100563 -1.8644265 0.58149385 0.7032723 -0.13516428 -1.1479281 1.0628335 -1.1730399 -1.979155 -2.943731 -2.962531 1.8917434 -1.742305 -3.058158 3.501716 0.69442207 -1.6752361 -1.6955187 2.042416 0.94809586 -0.08897935 -0.04120028 -1.828599 -1.2550845 2.13928 0.541497 2.2703857 -1.6541398 -0.025639795 -1.5490159 -1.9628567 2.978055 -2.403441 -0.5669197 0.9950033 0.7047585 -0.5899499 1.1115948 1.9181763 -0.2104682 -0.1594043 4.8972454 4.0046215 -1.3031245 2.1767852 2.7214842 0.48965204 -2.151101 -4.9070263 -3.0414174 -1.556018 2.7417376 2.1653612 -1.3606353 -0.52789706 0.9586234 1.0387319 0.21153474 -0.4217662 2.226807 2.4210846 -0.7330986 1.5634733 -0.95901513 3.4691596 1.1345316 -0.41434717 2.1759064	2-chloro-6-hydroxy-1,4-benzoquinone(1-) is an organic anion that is the conjugate base of 2-chloro-6-hydroxy-1,4-benzoquinone, obtained from the deprotonation of the hydroxy group. Major microspecies at pH 7.3. It is a conjugate base of a 2-chloro-6-hydroxy-1,4-benzoquinone.
70678874	3.293963 7.8587155 4.1661587 -14.328826 3.4294195 -10.002865 -5.308577 10.370413 -10.505426 5.2162786 10.222669 -16.530998 0.38160032 -5.925523 -3.8216321 -6.842967 -4.445718 7.978725 -16.97081 -0.6703515 -12.127539 -8.383368 -0.14870861 -23.558979 -3.6968565 14.811527 2.0998018 12.611766 -10.009158 -10.985011 3.2344272 -9.991607 -2.003772 10.955966 11.523513 10.949097 -10.252287 24.665644 -5.3607244 13.647125 -5.357606 -16.88457 -1.2732048 -3.659404 -17.175007 -0.4817133 -5.279245 7.5582733 -1.586998 13.821341 12.365587 6.9929385 10.219413 9.654769 9.152564 -12.02766 5.1869984 -0.62605137 0.7410062 -5.6866016 -3.4298954 -19.927866 5.430558 22.09308 10.414759 0.94434285 -0.44120693 -2.411428 3.0772853 -2.53685 -1.3734756 -2.565324 -8.139281 10.285351 -5.10646 0.5265819 -1.6194389 9.261447 1.6919342 2.6433985 -13.532581 -4.495441 1.0566293 12.685614 5.1065207 -2.4709933 7.981976 6.380325 22.28758 -8.729894 4.6380553 10.136379 8.287778 -1.6053338 3.3804052 0.29714763 1.6942736 1.0054742 7.8400273 14.164111 9.986499 9.129662 -9.305206 -2.2789598 -13.520114 7.180745 1.3236935 6.330003 5.6366124 15.372659 -9.060981 8.5131035 -13.721364 -3.2631564 3.9041228 -3.6706886 -3.4766116 7.954864 10.886596 17.27676 19.359924 8.467878 -14.844069 -0.85162514 6.523508 -23.325684 12.387612 19.872341 1.9004792 9.949165 20.104197 -9.844639 -7.58565 8.748089 12.556961 -5.601936 6.85927 4.30084 25.054646 -2.7865422 -12.643513 1.6191298 2.0767403 9.814849 20.44507 -26.492897 -8.810586 18.831263 -14.064755 3.0018551 6.1002474 -0.23550071 -12.521887 6.3406754 -9.101648 6.101262 11.319165 18.23817 25.696812 -1.3875883 -17.100826 2.742825 -11.034466 -13.758507 13.489221 3.0679274 12.305354 14.327412 -7.6609406 13.554079 6.5358596 16.852705 -2.1876903 0.1719149 -5.746532 -1.1850886 25.524864 12.226196 -23.673258 -25.968737 1.4691095 1.908306 -9.225928 4.623067 13.328457 7.9641767 -2.3565464 0.8500119 10.7029505 16.98843 4.915517 21.925102 -6.173304 -1.5373394 -0.73787737 2.859479 0.98915076 12.826178 9.034047 1.8254653 -11.016875 -1.4395738 6.7704287 6.6723056 3.9197936 -14.136914 0.48607084 1.2742567 0.35133708 1.1989582 -5.1637754 -2.3440676 8.968603 -14.461221 -0.5343313 0.6134502 -14.041701 -2.407461 15.053963 -7.3536906 -6.1190596 10.001458 -7.969696 8.799062 -31.267761 3.4117248 -9.124133 1.3299243 -13.235468 14.756957 -1.0672514 2.8464255 -11.070162 -7.1867766 2.516231 -0.6197934 18.616407 2.2089767 -8.316157 2.5138583 -1.2192819 -6.3696733 6.7598877 -4.734381 8.918253 6.8178897 3.9315162 -5.8352604 -7.5722346 13.519234 11.2682295 -0.9022332 -1.7301401 5.5849633 2.3845198 -6.6387815 10.617989 -12.94296 -12.174431 -6.427147 3.4537613 -10.490489 -1.1591765 -7.3005977 9.901289 -0.046798557 1.6856759 -10.956512 15.196574 -6.7103558 -8.1441965 -7.5655 0.24948177 3.5233634 3.584841 19.545097 -8.203591 -8.113514 12.569686 -6.6565576 -9.112863 -1.6168768 -4.0732074 -3.2020607 17.916952 6.583352 1.6157027 0.24243605 12.722182 10.111732 15.479379 3.8420448 12.594638 -2.6388528 5.084296 -15.444065 8.462344 -0.40664315 8.71509 9.750851	N-(octadecanoyl)-4-hydroxyeicosasphinganine is a ceramide that is the N-stearoyl (octadecanoyl) derivative of 4-hydroxyeicosasphinganine. It is a C20 phytoceramide and a N-stearoyl-sphingoid base.
23669229	-3.7299228 5.0233107 -2.8995628 -2.6625519 -1.9326252 -7.4905 -5.851576 6.0211987 0.69082665 1.3437889 5.412428 -8.98388 -1.7608523 11.311229 1.4087542 -4.851889 4.0746093 1.4638256 -9.13583 5.166407 -6.8126273 0.26714104 -4.648088 -3.4579995 -1.4492953 -3.542648 -1.1800815 5.3049974 -1.0376251 -8.082494 -0.15230183 -3.175496 3.0222483 4.054661 3.240689 3.0496066 5.3343716 -0.025026836 -0.15080911 0.48142534 -1.8604343 3.2387288 0.17946196 -3.1337492 -5.9483333 0.8332007 6.8819385 -2.8880172 1.5228242 -1.5096447 8.925128 -2.0763617 2.4377227 4.541945 -2.9895215 -2.8701665 -1.4084897 -7.6324677 -8.143955 -3.1359417 1.8329773 -0.30294827 0.14548588 1.0747557 -3.4730961 2.2761805 -0.61932427 2.8284416 -1.5740612 3.7659543 -0.42726296 -0.112138525 -4.849536 -1.189126 -3.4912457 -2.2471895 -4.6583314 4.0877466 5.7577157 6.9301333 1.3026794 -4.9794135 0.11299747 4.79725 -3.0333817 -1.1542751 3.4871645 -0.3415183 5.7646503 -5.231501 -3.468264 -4.709612 2.21076 0.05615039 -2.8996346 4.972275 0.9112124 -0.046847537 -4.547042 -0.20222759 -2.698039 -3.5241845 -5.651414 0.9946251 1.6200881 -0.25915858 3.945623 -3.381403 -2.766458 4.889269 -1.2924465 -3.168051 -4.3039193 -5.2585864 8.581768 -3.0024948 4.01551 1.9806519 5.2085934 4.7473297 2.950504 -3.9744651 -6.0455 1.2527162 5.754476 -4.3278465 9.188987 5.652217 1.5890421 3.767778 5.3657227 1.8256907 -9.662975 3.7726855 9.697358 2.5292156 2.4978743 -3.1019192 3.8528595 7.667525 0.33349952 -1.2967824 1.2979721 4.811322 11.178976 -2.6208699 -3.0184786 6.390122 -4.65435 -0.9183972 8.905013 -5.359023 -15.253642 0.7578773 -2.781246 -3.464931 3.7565827 1.3707192 3.2239895 -6.092919 -1.9497854 -0.0504107 -10.0396595 -2.642174 3.187303 -9.6314945 13.515949 4.4131064 -5.2491617 -3.475801 0.5845605 -1.6516156 10.051866 -0.22568034 4.192237 -4.1195602 2.6878738 1.9252694 -2.243959 1.3351682 8.019679 -0.70200914 -2.5857916 -2.672085 5.0333924 -4.7449384 -7.041765 6.263336 -1.7571346 0.12265566 11.442989 -1.6802135 -0.4313181 -2.3453135 -4.426493 -0.909854 0.2765864 -2.931436 -1.3755202 1.0728905 3.7990036 -7.6639676 0.21824083 2.9673498 0.3042902 4.4548464 5.864812 -5.7345095 8.072867 3.7275357 0.7316865 5.787421 2.6732862 8.550717 4.0519 3.6333067 -0.32108837 3.8186092 -4.3297067 -1.7930067 3.2020667 -13.308755 -6.3431735 -4.1077595 -7.100739 -0.51190054 4.7840815 -5.113312 -0.42183572 -5.137326 0.25154835 7.542837 -0.3122378 -0.81241786 -0.37624216 -1.2338564 -1.2744105 -0.9881456 1.4772649 0.0375762 0.45252436 -9.099023 -7.4889607 -0.49620152 1.1036484 -2.0370264 4.749132 2.0879464 -6.268933 -0.0055484474 6.523325 7.3858852 6.2593255 -0.90945643 -5.7944913 1.8681278 3.1397521 -4.9195957 1.294128 -6.6433363 -0.16886649 -3.0740867 -6.670782 2.706121 -6.0145617 -0.36766714 -3.084862 3.6699529 1.2960515 4.082656 5.437645 -3.2637613 3.7377343 9.743559 10.039392 -3.777594 4.8692474 3.4521909 -4.5383477 -3.0661976 -6.4890375 -2.780963 -6.2895875 5.1564264 3.0668051 -2.2077918 1.8910421 -1.2089608 0.7026605 -1.0386511 4.883919 0.52879906 8.782544 -6.393936 0.9265608 -6.016467 -1.1062121 3.4987855 2.0357575 2.5900292	Sodium caffeine benzoate is a mixture of caffeine and sodium benzoate. It is used for the treatment of acute respiratory depression associated with overdosage of CNS depressant drugs and also used in combination with ergotamine to prevent vascular headaches. It contains a caffeine and a sodium benzoate.
54671478	-2.2145028 6.8144345 -4.151773 -3.72379 2.702131 -8.626376 -10.140644 5.93982 -4.088066 2.9440842 4.878562 -8.764848 0.9152742 8.723924 1.5003494 -4.612575 3.444781 1.1105323 -10.750579 5.0350823 -5.7000046 -1.174993 -1.516573 -8.038634 1.8536595 -1.8931632 -0.2980442 6.204192 -2.7252781 -5.606877 -1.6144658 -1.7248428 3.616469 2.9039562 -1.9210837 4.4803424 6.436242 2.5180554 -0.21071343 0.36859363 -3.9585612 2.6319544 3.5037081 -5.121104 -6.293449 -3.1216516 7.6455426 -4.374188 -1.0993168 2.0013764 7.982329 1.1506615 3.0228815 4.347804 -5.043624 -2.7140272 -3.4754224 -9.46971 -6.2168655 -0.66315055 -0.33123887 -0.08623742 -0.560185 0.7289002 -1.9595572 3.8052952 -0.70478 1.081794 -1.3650367 4.86757 0.9323529 2.1219301 -2.0171537 0.7766785 -3.1774442 -1.6272739 -2.818324 5.97746 8.060474 8.7533865 2.874911 -5.558263 1.8445084 1.0058191 -2.1731248 -2.5556147 2.963379 -0.7570566 8.134748 -3.3480647 -3.7897294 -7.2905884 0.36454892 -0.004406482 0.23159195 0.70748276 -0.00018642843 -1.4613458 -8.760123 0.6890439 -3.3023882 -3.379875 -6.5247045 -2.62042 4.632421 1.7561233 2.8735158 -3.629317 0.50621337 2.6058733 -1.7184526 -4.1523204 -4.3933897 -2.663275 7.2266526 -4.681015 5.8269 2.223975 1.4328427 6.4119997 2.0846138 -3.0392044 -7.230396 -1.5293798 6.8942437 -6.1270742 5.8470488 7.3306847 2.469274 0.6072649 9.251221 0.6512618 -9.318096 3.3150203 8.991559 3.818074 -2.0488644 -4.9446254 1.791875 6.3116655 -0.72975564 -0.5890897 0.9688853 4.8168206 12.19555 -7.659772 -1.9239931 3.4763534 -7.3816447 1.7316811 11.598114 -6.6526628 -12.654706 1.5642294 -3.501735 -0.82350045 5.5197344 1.0640314 0.8140731 -8.112832 -1.9935541 -2.2673664 -5.8009315 -2.7743325 6.774197 -6.264314 13.683265 2.6180108 -3.986579 -4.0249586 -1.6061546 -3.4537385 11.144316 -1.2120563 6.07986 -5.1541395 5.7478623 -0.58335024 -6.495204 0.61519325 10.868514 -1.0886152 -5.5029984 -2.9159648 6.0802503 -0.22942819 -8.8235 3.5742357 -0.9505099 1.1734823 10.574869 -3.4141788 -1.9504306 -3.0559664 -7.130117 -1.7777766 2.556604 -0.13619667 -1.0646751 0.3968082 0.06589193 -11.37797 -1.1656651 2.3457983 0.04040581 2.1346138 2.4162521 -3.4456325 8.261715 4.2187476 -0.5755124 9.036953 3.3553748 3.491371 6.7329874 2.2174978 -4.3707047 4.0164623 -2.37225 -4.3871207 3.1560595 -11.232085 -9.614293 -3.3099082 -9.419496 1.2645681 6.6230288 -4.3597198 0.7938004 -4.2518606 1.8927826 10.871131 1.6568543 -2.1373029 -3.291775 1.0147579 -1.7669297 1.631911 2.540485 -0.42712048 1.1681536 -6.65154 -7.0380054 2.5455797 -0.74121636 -5.233234 5.90955 2.1438153 -6.957555 2.623252 4.98943 8.137375 5.3297462 -1.2431583 -6.8851886 1.086336 4.5124135 -6.4430118 1.8053616 -8.971896 -0.94661456 -3.4493592 -6.547225 4.2462234 -8.105501 -2.292341 -2.5858212 1.7490242 0.47673103 4.997891 3.8486023 -1.7134304 2.083143 9.562536 11.907942 -5.329729 3.660898 6.0394864 -1.6103187 -1.0638655 -8.31588 -8.113622 -5.7707467 6.8457675 3.6400025 -3.0924084 4.442913 -1.5257152 4.2997537 -1.3216022 2.6145828 0.7031654 8.3969555 -3.50042 3.0389175 -5.5205116 3.0414257 1.8083339 1.2086375 6.5956416	P-fluoro nygerone B is a member of the class of 4-pyridones that is nygerone B in which the N-phenyl substituent has been fluorinated at the para position. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a monocarboxylic acid amide, a member of 4-pyridones, a member of monofluorobenzenes and a biaryl. It derives from a nygerone B.
2723601	-1.2002524 4.5105333 -1.5312022 0.7097777 1.5378608 -3.0991116 -2.4014196 3.1988783 1.4356369 0.73563695 1.7592449 -4.31289 2.131513 5.251104 1.5427804 -0.8612859 0.2025736 0.9817435 -7.7415376 3.2286775 -3.2714617 -0.6366135 -3.1460035 -2.4444652 -2.884696 -0.36196482 -1.3631005 1.4787433 -0.67712927 -2.2519143 0.22108176 0.6461287 2.1197307 3.461487 3.6445494 2.0616984 0.9915675 1.4078652 2.6626475 -2.3891225 1.142091 0.07227394 -2.7145793 -1.9993846 -2.7086935 -0.27849105 2.7452874 0.22319819 0.6981471 0.33916914 2.6668556 -1.4897512 0.69588196 2.5837634 -0.15434349 -3.0722964 0.21979254 -3.7483878 -3.361333 -1.9983604 -2.0228856 1.0392537 1.8176628 1.6074156 -2.4373853 0.26442745 -2.1587589 2.7659562 -1.2536235 0.96587545 -0.09819242 1.0466486 -4.3577027 -2.9820487 -1.3414786 1.1609747 -3.111048 2.4300508 3.576527 4.4486895 1.1874883 -1.907905 2.0919483 3.8133454 -2.6407804 1.0045488 3.3237278 0.24440458 1.0202305 -2.585014 -2.4672277 -1.9624158 -0.06465098 -0.6107934 -1.0411816 1.3625513 0.10279122 -1.50967 -1.5776002 -0.5284209 -1.1503979 -0.7005763 -3.182181 0.081909984 3.4766417 -1.4709536 4.5279837 -0.36439055 -0.7219476 2.8446536 -1.5442575 -2.2571652 -2.1170077 -2.4803803 4.8957887 -1.8098865 3.0547457 0.46969724 3.0681663 3.9204047 2.7464993 -1.2569075 -6.7270093 -1.0524098 4.5499783 -1.5237533 6.8104634 0.9025277 1.1943104 4.2648954 4.397321 -0.66313154 -5.757884 2.3039248 7.2423906 0.18776807 0.5499361 -2.6686769 4.5400105 6.217453 0.20809244 -2.2224874 1.806789 5.0428925 4.062642 0.34331855 -1.5624971 3.5147045 -5.241505 1.0679264 3.4664438 1.918988 -9.3532095 -0.94937754 -1.0232717 -1.5331912 4.879936 0.71469337 1.3434105 -5.379426 0.7933175 -0.23799257 -5.27654 -0.8764647 2.4417896 -5.5490766 4.8345613 2.153986 0.24670072 -0.69685346 -2.2034757 -3.0329192 3.9959438 -3.1122994 3.170856 -0.7283293 0.6140192 -0.5833096 2.1422377 1.6951551 1.9210044 -2.2375252 1.6383017 -1.9932879 5.205961 -3.5235808 -2.3858728 1.4822439 0.822753 -2.4515402 8.613342 0.7806495 -1.8481361 -1.6593232 -3.084525 0.83039695 -0.02145113 -2.8484766 -0.8060398 -2.3308055 3.9265833 -4.7295766 3.7108219 1.1279441 0.49417824 2.7507184 1.2413287 -2.6941175 4.735439 2.2721224 0.047302693 6.3636 3.5821352 4.651834 5.018966 3.5582736 1.0800366 4.811431 -2.043943 -0.74418265 0.9778135 -9.7363 -2.1301482 -1.2036352 -5.169011 -1.7661586 2.1389134 -5.3560157 2.5605478 -3.7267532 -1.7939522 3.7164214 -0.34157914 -0.87686193 -0.41625884 0.5778256 1.3722898 -0.3317776 3.5376756 0.7503298 3.2446332 -5.520056 -2.5534453 -0.44817436 0.07511744 -1.5003656 2.532976 -0.22548008 0.51237833 1.7672023 3.220348 0.7402424 2.7566664 1.663727 -1.5016364 2.2741928 1.3838576 -6.2888355 0.68846494 -2.466077 -1.42888 -1.6857264 -4.7382364 2.7512162 -3.9288442 0.5612639 0.29326257 1.7262259 1.4772737 1.3923665 0.46522468 2.2449155 0.9114757 2.8807926 4.601446 -3.590485 4.7106843 0.59716684 -0.36037797 -2.9649467 0.22196269 -3.7115824 -2.218084 1.5811862 1.7010971 -3.4881163 -0.03861203 0.43380788 0.66424793 -3.6029634 0.98032534 -0.993661 2.461798 -2.1019025 0.02557829 -1.282 -0.29197693 1.3425325 -0.11394295 -0.8597672	Tioguanine is a 2-aminopurine that is the 6-thiono derivative of 2-amino-1,9-dihydro-6H-purine. Incorporates into DNA and inhibits synthesis. Used in the treatment of leukaemia. It has a role as an antineoplastic agent, an antimetabolite and an anticoronaviral agent.
14106961	-3.5359457 4.3568015 -2.888523 -1.7541574 -4.3512535 -10.142128 -9.775433 -2.230825 -0.43349415 0.8457654 11.987818 -10.891116 0.062134888 19.156408 6.269022 0.323804 8.338846 1.415337 -15.1288395 8.980232 -2.040736 -4.45881 -2.848818 -6.073167 -4.930178 -3.0707762 -2.9094963 17.017199 -1.1439582 -2.1058989 6.0185614 -5.153051 4.7945075 6.3868876 6.0531974 5.4792914 1.6475915 3.2551813 0.08302842 -4.2056723 -2.513062 3.8500013 -1.0155873 -8.518027 3.7586792 -8.46905 9.134668 -9.520407 4.3571596 5.2055135 8.540279 -5.4984393 6.087577 4.452448 0.5032596 3.024095 -6.5651174 -2.374754 -6.9216156 -3.749554 -2.3032162 -3.45842 -5.673948 10.207571 -0.45649654 -2.9048924 3.9583628 1.8305881 2.6038485 2.0846577 1.8142134 1.4279034 -1.9054102 0.8418672 -0.53574526 -2.7395175 -11.796704 16.376526 11.195309 10.400396 -3.724522 -5.4157977 -0.99175227 3.5831666 2.7264936 -5.430555 -1.6092803 -7.6414576 18.053755 -5.8420076 -4.499272 -4.8040614 1.2867818 -0.33828706 -1.343292 6.1125093 1.6110533 1.7668862 -1.2078031 -1.8227006 3.2878053 -12.469977 -10.358309 -5.632133 2.448703 4.9553194 -1.0166653 -9.621117 2.4500062 4.120982 -3.8935401 -3.7526221 -6.7208962 -1.6578987 11.732691 -4.674513 -0.7596524 2.9030793 5.679587 5.644978 4.3437514 1.0523067 -1.3454039 1.9589026 10.010481 -15.4844055 12.596615 8.599893 -6.373589 5.2883267 3.8834033 2.2931964 -14.6014805 4.9331098 13.696256 5.8087106 1.7457528 0.26101708 6.448985 9.705783 -5.1461816 -2.2563128 -3.803819 4.356654 9.040683 -9.992724 -2.7531934 2.9374492 -7.551998 0.7487409 4.5712256 -2.5014079 -17.357218 3.576908 -1.0362331 2.2343764 7.5247073 0.40178597 5.6060123 -8.834061 -9.997776 2.4598718 -4.3921733 -5.9231124 7.174411 -5.65258 12.107854 10.364935 -5.0990367 -4.356165 1.8398346 6.327762 6.3686094 -0.4876133 -0.36929607 -2.3700883 4.027904 7.54021 -6.309593 0.45787036 4.140547 0.55396694 -8.98862 -4.3192883 5.7751813 -4.5640154 -7.1293244 4.5827546 1.0309793 4.058802 4.8725653 -0.37259573 4.000134 -0.9206948 -3.22839 -0.798201 5.120615 -4.8941503 0.90896267 1.8275156 5.6436086 -4.2242785 4.082792 4.014996 3.8380651 2.1232352 -0.12526967 -1.3044796 4.605209 4.7304864 -1.76671 2.622978 0.9593542 -2.716944 4.0429006 3.2252247 2.3721225 2.359092 -2.010611 0.0025437288 7.5761633 -8.529221 -7.3844748 -1.7244484 -7.5483394 -3.4055202 5.7511744 -3.452646 0.066179454 -2.4160907 5.7680364 8.320656 2.5542493 -3.4241502 2.8132942 1.7722669 -2.222525 0.7755133 -3.927244 -2.5599658 -1.8408381 -7.692737 -5.4651113 -1.184129 0.91096985 -1.6168249 3.6082377 2.1578913 -5.5609717 -0.081604384 1.500006 7.780854 8.69119 0.7512257 -4.7437773 -1.5300944 3.6399024 -7.0340614 1.612691 -5.470693 -3.430152 -6.233672 -5.0180597 2.3710334 -9.618288 0.48343194 -3.8544564 2.6918824 3.0015023 5.887762 2.2189252 -8.257271 1.1190556 11.084759 12.439424 -4.6714907 4.2717047 4.501068 -1.0321157 -3.4662545 -17.811813 -4.004202 -12.349712 10.248714 6.9368114 -5.798911 3.4013128 -1.0652778 6.7325172 -0.62244153 2.6163101 0.7552258 12.980257 -6.019762 2.250622 -8.985434 -2.6030986 -2.7140334 1.7994516 8.328386	3-O-acetylpapaveroxine is a benzylisoquinoline alkaloid that is 3-O-acetyl-4'-O-demethylpapaveroxine in which the phenolic hydroxy group has been converted to the corresponding methyl ether. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has a role as a plant metabolite. It is a cyclic acetal, a benzylisoquinoline alkaloid, an acetate ester, a member of benzaldehydes, an organic heterotricyclic compound, an aromatic ether and a tertiary amino compound. It derives from a 3-O-acetyl-4'-O-demethylpapaveroxine.
23671869	-8.939339 4.0951033 -2.6760216 -1.9007274 -0.55077904 -15.124933 -13.88091 1.9737406 -0.11085354 3.156677 17.463083 -17.650826 -1.2587745 26.814259 13.788079 -4.69392 7.705601 1.2931666 -24.652426 12.944846 -7.481066 -4.7532816 3.022589 -10.050757 0.34230274 -2.0336497 -4.515042 16.404057 -6.8183417 -4.0760527 1.0746286 -3.3677967 7.9260845 8.877407 0.83982027 7.7800074 0.09807556 5.3291264 2.26081 -5.0482535 0.070311874 5.804039 -2.8922017 -11.122465 4.956684 -8.180275 16.763418 -11.539494 3.0961306 9.074232 12.135315 -3.6510158 7.9436483 9.427867 -3.2609718 3.023506 -10.711049 -8.64465 -9.805745 -4.570186 -6.009151 -2.5625 -7.1289873 4.304375 -2.772656 -3.8461545 1.8660234 3.3209586 0.5171598 6.289114 5.2537723 -2.9707332 -1.1450317 2.281398 -6.609163 -5.7545567 -15.059475 21.485052 16.609045 17.284472 1.0512924 -10.117507 -0.912727 0.44349596 1.3187801 -1.7501336 -5.9032393 -4.1257505 19.192537 -5.895182 -4.9979644 -11.129677 -0.3578071 -0.3530978 5.272045 4.581796 6.3152394 -0.6958257 -5.045982 1.8220272 -4.915388 -12.514217 -13.019228 -2.8279784 5.8441033 4.0851793 2.1552892 -14.426099 5.2933865 2.4705784 -11.014133 -3.05823 -6.767541 -3.359473 15.731623 -4.0119066 3.588324 -0.98546225 3.5141253 12.385225 11.486532 -1.4846566 -9.478972 -4.273711 14.759011 -14.908125 13.03297 8.623436 -7.778713 5.394813 6.211943 1.9079714 -14.406279 2.8467615 17.941357 8.890729 0.39344364 -6.7549844 4.1170173 15.938587 -9.517899 -3.6701777 -4.3472137 6.1040826 19.75905 -9.344356 -4.1789427 2.8622963 -8.684446 2.1896894 16.364283 -6.5993447 -23.17191 3.3554826 -5.1638203 6.871092 10.021549 -0.49565524 1.8466644 -13.065217 -6.9945626 -0.07295901 -7.5811477 -2.9753675 18.029842 -9.700002 17.472073 9.885461 -6.860887 -5.954177 4.421462 2.468516 11.692983 -4.7625017 6.5660315 -2.652325 8.777864 4.8697863 -7.401689 2.7524257 9.380804 0.75444144 -11.190564 -6.2422724 7.05862 -4.3220177 -11.628982 7.710722 1.1692591 2.7034664 8.539899 -3.636237 3.2529602 0.4364889 -10.266571 -3.1160808 5.63901 -6.0125594 -2.5072289 -3.525547 4.916611 -13.4765835 5.86999 6.865722 0.93081075 4.0264683 -3.21593 -2.8074007 10.602732 7.211695 -6.769522 10.877625 -0.4493463 1.6955376 9.023823 2.41409 -0.9029833 9.979734 -3.734705 -4.007936 5.415772 -17.675661 -11.779204 -4.1260247 -10.477384 -4.9700184 14.814623 -4.782437 4.004413 -8.812937 6.130446 21.073694 2.8333373 -4.214391 -6.046032 -0.65023947 -2.8699589 2.5738008 -1.0232971 -3.4711125 2.9675279 -12.274567 -8.21005 -1.9650047 1.3448335 -1.3511354 10.604707 -0.99641687 -7.4373493 2.0457277 1.0419211 9.834242 14.019081 -0.14592412 -9.668321 -1.6827028 2.3345037 -10.006062 3.5519133 -12.418381 -0.9676465 -9.582467 -8.43288 10.973634 -11.977933 -0.8879708 -6.4124 3.1494794 -0.059736185 11.849026 7.6420236 -8.841093 2.1562123 20.11854 22.218435 -5.3768525 9.679538 9.158464 5.7273784 -3.7925448 -18.213535 -14.00305 -15.284368 14.281339 13.834266 -8.808264 10.370983 -1.6871102 13.132805 1.1935749 4.2177606 1.6673152 16.375265 -8.097008 5.8903284 -5.487123 -1.6990118 -2.0023644 6.2146077 9.871304	Lamellarin alpha 20-sulfate is an organic sodium salt of lamellarin alpha 20-hydrogen sulfate. It is isolated from an unidentified ascidian (IIC-197) and exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It contains a lamellarin alpha 20-sulfate(1-).
52927435	3.8728113 10.995184 3.085989 -6.5288897 1.9251972 -9.157997 -2.6509168 6.9258585 -2.2925744 4.1175203 7.8094497 -7.838525 -0.3647782 -2.2755172 -1.3752415 -3.232966 0.05404343 4.505069 -13.822829 2.9410427 -7.9171343 -5.9601536 -2.097019 -11.915214 -5.648187 5.3241897 0.6772675 8.51492 -6.4405293 -7.141097 1.1769451 -4.9622817 -3.3358479 7.053996 9.166509 6.5011454 -3.4648674 14.597635 -2.8298078 4.347427 -4.352421 -4.894348 -2.8358302 -5.5112033 -10.821933 0.43612015 -0.97502774 4.584246 -0.6583101 8.049116 9.556011 3.8957376 6.183262 5.5669923 7.2273602 -6.93732 2.5712156 0.15859032 -2.6467667 -5.6098537 -0.8216027 -12.453644 5.5445094 14.4392185 3.9379594 0.05704025 2.5328367 -3.239847 5.518953 0.8211662 -0.08257127 1.6628071 -7.5562196 6.651679 -3.0071595 1.4469169 -4.8783436 7.933013 2.2012591 3.9900854 -7.232982 -2.7750566 0.71250546 5.7148385 1.9091157 -1.6998233 7.549127 6.6798906 15.172468 -6.202341 1.0741947 3.986273 4.9440975 -1.3021158 -0.26777065 1.3400364 4.678798 -1.5401475 6.507334 6.026464 8.178317 5.172492 -6.892125 -2.9200196 -8.127296 2.1276634 0.63759685 2.009669 2.6879108 9.906757 -5.3067064 1.2550184 -9.15081 -1.4955742 4.522268 -0.2594685 -4.717403 3.6322684 6.800595 7.5404434 11.720759 4.1870084 -11.874292 -1.1426111 4.874948 -14.407219 10.34769 12.880434 -0.013383068 8.586477 11.036201 -3.8371122 -6.966358 7.145407 11.655933 -2.322784 4.1181602 3.7277553 16.790672 1.8317504 -7.3382807 -0.74704623 -1.3991051 6.0416756 15.587341 -17.114973 -3.480329 14.350966 -10.164342 3.3859055 6.054434 1.4257157 -10.65184 2.7408974 -4.9838552 5.2973547 9.849591 14.583567 17.277136 -2.8340745 -12.0737 1.2182465 -8.642751 -7.346237 8.740008 -0.8430952 12.599266 7.3857727 -7.5880184 7.68356 6.484307 11.1267805 1.2740505 -1.3561406 -4.1573644 -1.1628097 17.741842 7.812567 -9.482933 -12.567667 -0.24546133 0.7433411 -7.140578 2.0196998 8.170484 4.4257092 0.38889334 1.1585596 5.7265596 7.2699623 3.3456838 14.474844 -1.6298928 -0.64695644 -0.31649205 2.1731076 3.0760212 5.9929724 1.6562206 0.9945596 -8.195728 -1.9353563 5.3653045 6.656521 4.0419383 -5.332765 -0.2698024 -0.13822478 0.87405634 4.239174 -1.8518512 -1.490021 3.2841692 -7.19132 -2.3284912 1.4996929 -6.6443605 -0.093330145 12.925665 -4.200275 -4.390926 4.6065674 -4.2290483 7.1898437 -19.127827 -0.5545462 -6.2950225 3.3407025 -5.55485 6.287912 1.8216006 4.9091415 -5.352779 -5.9879375 1.6718833 -0.8398785 13.496038 -0.06669228 -7.268315 -1.5795429 0.76221806 -1.8675883 4.3610134 -4.9127955 8.792546 2.4253366 -0.40591416 -2.9496038 -2.06684 7.4265976 6.7945566 0.9893025 -0.13837902 0.9918286 1.3506348 -3.0888574 5.5836368 -10.875662 -6.2620163 -1.6659055 2.2941523 -6.562611 0.9496714 -5.2863717 7.7101917 -1.4129283 1.5976795 -5.8293967 8.126395 -5.907562 -2.8242848 -1.273013 1.1252927 -1.4461215 7.3267317 14.897088 -4.7615266 -9.667472 7.195553 -1.4123896 -2.4139645 -2.3817658 -4.228937 -1.7123071 11.338022 0.29121208 2.0417275 -1.8132927 7.6151147 3.2780194 9.086864 -0.15065724 9.994925 -3.764135 4.396623 -9.902915 0.727386 0.20481849 5.746693 7.279877	1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the acyl group is specified as tetradecanoyl (myristoyl) It is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a tetradecanoate ester. It is a conjugate acid of a 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
129626664	3.4448671 6.4997115 2.9205592 -4.7614036 -1.2390928 -6.369154 -4.047105 2.8094327 -5.7130203 7.039657 8.809809 -6.569192 1.1369933 0.7670904 0.88593495 -5.085963 3.1642702 4.3060846 -11.340981 2.4877615 -2.6621575 -4.063933 -3.3164754 -9.606929 -5.0522275 7.2788596 2.2272685 10.925493 -3.5512288 -6.5713186 -0.40338105 -5.9875803 -2.134324 5.0085487 12.707075 4.7696457 -2.3070548 10.845442 -1.0313014 5.251185 -0.9865152 -7.4875693 -0.14471817 -0.5791683 -8.18675 2.863471 -0.6349515 2.6160207 -2.3766987 6.26257 7.4189577 3.5105844 7.6734195 5.658326 4.5235643 -5.0429845 -0.66492313 0.36379296 -0.25446278 -3.3191338 0.7900231 -8.5617695 -1.041867 10.157485 2.4217439 -0.45016125 2.23653 0.25899333 4.5111446 -9.449255 3.13573 -0.7373504 -4.598841 1.9849404 -1.3944365 1.1806804 -3.9520566 8.404183 1.9312435 1.5661279 -4.4835625 -1.9519709 1.1962222 7.5459676 2.4405804 -0.03573726 0.825048 1.6759984 8.433201 -7.507377 1.3145977 4.595886 6.8040094 -2.4702134 -2.643091 -1.8142678 0.71359944 0.933514 1.7564272 2.9976788 4.407381 1.274134 -6.9265013 -1.0832344 -6.3542147 5.566377 0.6674696 0.39315987 5.0799465 7.196081 -4.789648 2.8807385 -8.822986 -4.203027 2.042446 0.031840667 -5.0590076 4.8031363 6.6262074 9.857255 13.493124 1.3993707 -1.126266 -0.11090264 7.264 -17.979902 9.727093 11.648173 -4.7796125 9.20614 9.385939 -7.1681376 -5.1961884 4.3198876 9.726855 -2.0975823 5.104069 0.5562816 12.748816 4.678382 -4.150494 0.17045002 3.0550065 6.2245684 10.724904 -12.977896 -4.341984 11.403534 -8.140046 0.27694118 1.659772 -0.7007798 -9.828431 0.9476702 -3.0354226 3.3749974 4.0394473 8.781563 14.78651 -3.039773 -12.892452 4.244245 -3.1148198 -6.063905 8.429989 -0.50073403 6.007388 9.910964 -4.616922 5.9644456 1.4031656 6.4602213 0.8152095 1.7858326 -1.3916385 1.1301172 11.316323 4.73221 -5.938107 -5.8896728 -0.13084367 2.6557856 -5.3221955 0.30047888 6.2273808 1.6281244 -1.9910344 -1.7781471 4.4072275 6.2374816 3.0907469 10.547343 -0.60242474 0.8731122 0.20191374 6.3341107 4.0690227 4.6118846 5.1727133 2.309274 -2.8889332 0.24491102 3.5627398 3.926731 4.037954 -6.0359 0.27870122 -3.4557767 1.0671414 -0.7322531 -2.9108753 0.9589019 4.3182697 -9.886536 2.362794 -2.7408729 -1.2973344 -5.6745405 6.068619 -4.6035438 -3.179223 6.773049 -5.722601 5.3509126 -15.085365 1.8921834 -7.6765747 -1.013913 -4.10193 5.038338 3.222924 1.1301994 -1.7530303 -3.9055936 1.5677909 0.18662469 11.936605 -2.3621254 -7.6344275 -4.696099 -1.2954847 -2.758816 0.049580514 -2.6543934 2.3466895 3.979203 -0.41374943 -0.5070849 -3.9021854 9.228526 9.212459 1.8130322 -2.227852 2.91763 4.4969773 -2.5445716 8.759533 -6.4060764 -9.475969 -5.8728228 2.5483131 -6.437684 -1.5451846 -2.900751 2.6141536 1.0022283 5.9382997 -3.8953252 8.865628 -2.8772268 -5.895213 -0.49278504 2.3769875 2.4136262 1.950229 12.999853 0.15140596 -1.6015332 5.862778 -4.0291743 -5.862212 3.3379977 -3.0200489 -0.83314764 8.041475 3.5112753 -0.23035151 -4.3032537 8.739334 6.6393 5.917114 1.2204143 7.003867 -0.37731433 4.549254 -4.246912 3.0612085 0.48830417 3.0255022 3.780471	14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoate is an icosanoid anion that is the conjugate base of 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a hydroxy fatty acid anion and a polyunsaturated fatty acid anion. It derives from a 14,15-EET(1-). It is a conjugate base of a 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoic acid.
40467846	1.6221545 3.9092007 3.0414999 -3.12812 -1.7235937 -5.7839117 0.46480352 3.0015795 0.7610906 1.6360202 4.0917373 -2.5306063 -1.5511241 0.22751403 -1.4488795 -2.524867 -1.6527592 -0.52854264 -4.4708657 2.36863 -5.377524 -4.2626762 -4.0241184 -2.638112 -3.1595826 1.2997866 0.66238767 1.8413749 -1.3503432 -2.5953436 -1.5039132 -3.2447636 -0.1673924 1.4794815 3.6104264 2.1613839 -0.11067959 3.4480135 -0.6537952 2.7013257 -3.3579206 -0.6340705 -0.96479326 -1.8556193 -2.433987 1.8533415 1.5934857 0.261621 -2.671509 0.80938727 5.7333283 -0.84521043 2.340402 1.7742288 3.8218427 -0.96314377 1.3300967 -0.52352643 -3.264401 -1.2440318 1.0463862 -1.7456836 1.4857504 1.84713 -0.18015923 1.9541341 2.4256966 -0.04392518 1.9412327 -1.2391218 0.5964058 2.8620934 -3.570778 -0.42665988 -2.4197953 -0.7119876 -3.7993286 0.60605806 -0.344152 1.1683453 -2.1084292 -4.0731106 -1.738174 -1.2264739 0.7072882 -1.3756028 2.4509118 4.3697114 2.498173 1.4630041 -1.107614 -0.31542504 -0.45649678 -0.16267718 -2.4565818 2.098754 3.6020343 -0.47688645 0.09560649 0.054891817 3.564361 0.9956726 -2.792825 -2.3323038 -3.1922462 -2.0132031 -0.58978564 -0.82171375 1.8851404 2.2645447 -2.9644277 -2.4247124 -0.8697108 0.46362758 4.399813 0.7424288 -0.115187466 -1.7382089 2.412619 0.7428469 4.648377 -0.66421014 -6.377465 -0.6610081 0.46070394 -3.6630554 4.3110557 4.9838185 -0.026045159 1.3914732 2.176588 0.55801 -3.4099724 2.63259 4.0455027 1.5128481 3.19712 -0.7072725 6.309987 0.4134294 -0.5466824 -0.020140156 -0.16105908 3.2343578 5.6500006 -4.516084 0.5392218 4.97132 -0.7900854 1.1732434 1.9926296 1.734449 -4.573721 -2.2221029 1.2937828 2.123489 4.450876 3.0603867 3.3568816 -0.23291306 -3.2129967 1.5329679 -2.2955265 -2.726089 1.174603 -4.1949034 4.728206 0.7372112 -4.4480557 1.7131137 2.1626132 3.4274397 1.7053492 -1.385943 -0.6357411 -1.6390011 5.4054775 3.3525856 1.9077361 -3.505198 0.16736543 0.30476552 -3.0390234 -0.084764555 0.13463433 -0.87658036 0.24858283 0.4690201 2.1622243 1.1762832 2.6864414 5.1766567 1.1422471 0.23291135 -3.4368436 0.4490955 2.5239358 0.46260628 -1.9884374 -1.2555232 -4.4739466 -0.7696304 3.2647502 4.695645 1.6266948 0.42329398 0.57188535 1.27885 2.8785987 3.7903998 -0.8312735 -1.3289058 -1.6851407 -0.25001717 -0.57984877 -0.25518984 -1.63046 0.7020553 4.368472 0.8946019 -0.9805554 -0.44934136 -1.9685004 3.0794094 -3.3486907 -2.7855701 -0.07794608 0.59996396 -2.1726818 0.1349442 -0.34026977 3.1622434 -1.3632818 -0.32131183 1.1400495 -1.7800602 3.6784532 -1.9955059 -1.250908 -0.27423626 2.3194244 0.0153163895 -0.3751706 -2.308121 4.5182157 -0.544629 -1.136431 1.4432299 0.14434206 0.07802898 2.3997517 0.99379694 -0.008301567 0.76521903 0.018530935 -0.030637883 0.9028388 -3.445491 0.6207177 0.3097741 0.6889707 -1.4164978 2.1391442 -0.34921265 1.853878 -0.20296362 0.04957825 -0.02391943 2.079374 -2.3825488 0.074679255 2.176456 3.116861 -0.010843158 5.2262735 2.7698817 1.79118 -3.980845 -0.86523074 0.9511514 1.0015844 -2.340993 -3.3919024 -0.8949939 3.3873987 -2.0039134 0.67245954 -1.1237158 0.9977835 -0.31295398 5.1416955 0.32903057 2.7789283 -3.3064642 0.44616738 -2.8280177 -3.0675154 1.1076131 3.6753178 2.2512689	2-phosphonato-D-glycerate(3-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 2-phospho-D-glyceric acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-phospho-D-glyceric acid.
480783	-2.2345307 2.6377952 -4.4891133 -5.89388 -2.9829466 -8.110252 -6.369455 4.273028 -1.4958134 4.1267138 8.800931 -9.0416565 3.211766 13.255966 8.436238 -3.245781 8.045281 -1.2525438 -16.624882 -0.41202927 -2.4190574 -8.843902 -2.0025415 -9.859197 1.046636 -4.2290087 1.8225087 14.856474 -4.5684466 -3.192768 -2.0555773 -0.12928487 5.154717 1.4412338 4.1678443 6.219463 1.4602783 2.3205316 1.5308753 -3.1254678 3.507838 0.025386274 -0.31999382 -11.443887 -0.08175273 -1.8728203 8.515404 -4.758788 2.1923718 9.106372 8.299438 -1.4721137 6.9325714 9.48161 0.53463155 1.9947993 -8.637668 -7.911506 -5.300349 -4.124416 0.20633492 -3.7953403 -1.2860111 5.3950963 -4.0825677 2.4451535 3.311582 1.0758039 1.3948604 6.378946 5.028484 -0.98890513 -5.339071 1.3525743 -3.1816318 -4.0449 -9.05488 10.999286 10.376458 4.6298933 -1.9643179 -5.159806 -1.3163664 0.7618838 1.3218386 -0.65401405 0.3951966 -4.4085293 10.037986 -3.3952985 -2.9210804 -6.414874 3.4222958 -0.45187163 1.6297408 2.0299509 3.9160895 0.6075425 -4.0376024 -1.5749964 0.24743715 -9.173027 -11.423613 -4.6780148 5.37363 3.6056712 -0.16831917 -3.6731467 4.2517514 -2.6826203 -5.1564193 -1.3961318 -7.668446 -2.5737998 5.703256 -8.272246 0.23442535 -0.29670537 5.1892204 13.162543 6.028606 0.82052654 0.19419296 -1.0157036 8.122105 -11.002565 7.4885674 7.715694 -4.528575 5.150987 5.744508 1.8807731 -12.328116 4.380361 14.146018 4.3719063 -3.1573727 -2.0081217 11.124688 12.684604 -6.9053307 -3.5227122 -4.0661316 9.417568 11.309947 -15.599329 -1.2735593 0.01187963 -12.446432 1.1723766 6.026037 -3.3726623 -21.036716 5.661344 -1.0392988 0.32651258 7.9614644 6.183213 5.1157804 -11.060574 -8.008709 3.1892083 -1.490845 -8.622383 8.451577 -3.6104147 10.887265 8.277211 -4.827022 -4.373186 0.9036033 6.8107862 6.6981583 -0.009202242 -2.1719356 -2.876309 8.644787 5.070645 -6.0727983 1.2476101 5.752919 -2.6147752 -12.307091 -4.8176684 6.62578 -1.9086804 -7.84954 3.8279157 -0.18213281 1.4670678 5.9113026 3.285308 2.9245188 -0.148399 -5.085812 -0.5714214 7.1194644 -2.7095318 -1.3483793 0.39385027 1.8784578 -9.941054 3.3977284 5.1647506 -1.7696121 -0.14823335 1.349521 -4.948323 6.7699766 1.0998538 -5.293031 8.462024 1.1449308 -3.6795263 5.8863654 1.452733 1.8697032 3.3519583 0.4010082 -3.9366229 1.0096862 -4.732164 -8.080761 0.6178003 -9.681021 1.867777 7.347455 -2.8108876 2.5881343 -4.562399 4.2121053 8.235608 1.6669544 -4.019921 -2.6429462 -0.22200643 -3.1330676 -2.205173 -1.076091 -6.484161 0.5187785 -4.0280414 -5.284986 -1.4919299 0.6527811 -0.01234237 4.2190027 0.71032023 -3.8432403 4.7331066 1.7944783 5.766848 3.059189 0.46778026 -3.8748107 -3.971062 4.610429 -8.878992 1.255997 -6.9083753 -1.6621252 -9.795937 -7.5208373 5.960002 -9.422399 4.5919266 0.58262897 4.623448 2.2500682 5.574185 2.809245 -3.6095982 1.3106816 13.5819 9.687726 -1.1092867 4.2234716 7.5867662 3.7946684 -0.6369323 -15.076227 -1.8868272 -9.2347765 6.2962728 6.755323 -7.5867877 3.2437377 0.416064 12.427971 4.412978 4.4409094 3.087353 10.512704 -0.5265463 0.5495349 -7.8908463 3.2562323 -0.040427923 2.7778094 4.1696086	5,7,4'-trihydroxy-6,8-diprenylisoflavone is a member of the class of 7-hydroxyisoflavones that is genistein substituted by prenyl groups at positions 6 and 8. It has been isolated from Derris scandens and Glycyrrhiza uralensis. It has a role as a plant metabolite and an antibacterial agent. It derives from a genistein.
89566	3.6759648 8.610561 1.7042675 -5.748002 2.1247828 -7.538076 -2.0295656 7.1719847 -3.1120691 4.0920954 6.866592 -7.7104397 0.38745964 -2.2452533 -1.7629762 -3.6485708 -0.34600663 5.111774 -11.77346 1.8079637 -6.8752437 -5.22214 -2.0625076 -11.324456 -4.873735 6.0760694 0.22444257 7.8968105 -6.1072793 -5.724385 0.63839966 -3.952031 -1.4525005 6.1977706 7.803339 5.8998704 -3.5359926 13.842282 -2.4265628 5.0828047 -4.0901947 -5.4635963 -2.1730535 -4.31417 -10.771434 0.18638776 -1.1265241 3.3115592 -0.8901616 6.2511744 8.776291 3.5983565 5.8001695 5.823095 6.6878414 -6.7408867 1.7611973 -1.0248051 -1.7080132 -4.5764227 -1.0256953 -11.559732 3.7502522 13.985386 4.821357 0.86933595 0.31115124 -2.408651 5.226661 0.14206481 -0.39066678 0.3343552 -7.071537 6.6988025 -1.8946089 1.0222256 -3.7363274 6.8383403 1.4967737 2.8643792 -6.0628858 -2.6417124 0.20700578 5.643761 1.1988809 -0.9849292 6.3556223 4.875558 13.294557 -6.181778 1.3848869 4.9748907 5.401864 -1.38407 -0.18315813 0.054906085 4.8636613 -1.6402314 6.7489767 6.3397126 7.2153473 5.2459006 -6.4191837 -1.9689959 -8.725526 2.7971117 1.5985637 1.1389623 3.498283 9.737967 -5.0367236 2.7976654 -8.021954 -1.0194212 3.0689197 -0.39923364 -2.670697 2.9713914 6.2205186 7.901424 11.413322 3.7036512 -10.917776 -0.76367134 4.17716 -13.579271 8.781731 11.537157 0.96963924 7.7823315 11.050012 -4.6202397 -5.7594767 6.227422 10.150907 -2.1686606 5.636708 3.2283943 14.771161 1.2170827 -6.254461 0.46260664 -1.1846157 5.352986 13.366483 -16.083073 -4.415533 12.761511 -9.333335 2.9793277 5.6950088 0.861523 -9.209626 2.2954853 -5.304685 5.1791143 8.838905 12.753815 16.07539 -2.2083278 -10.898317 1.950441 -8.196397 -7.045822 7.69337 -0.5351817 10.16544 7.954507 -6.762182 6.5191364 5.99883 10.211465 0.6469189 -0.40668508 -3.3256688 -1.146034 15.767961 5.9964213 -9.461861 -11.58036 0.40295187 0.8987556 -5.98661 1.4287395 8.061301 4.5170426 -0.23579451 0.5877224 4.9214997 7.2303863 2.8135717 13.489717 -1.1782055 -1.1088084 -0.683612 1.9936589 2.6917315 6.289931 1.9976066 0.96783155 -8.651372 -2.0338216 5.2914014 5.1880803 2.9454012 -5.557686 0.44215262 0.93968076 1.1037071 3.7364376 -2.7155921 -1.1403021 4.1033783 -7.972718 -0.5875037 0.30104372 -6.8906193 -0.22108613 11.562205 -3.304733 -4.7690277 4.5899997 -4.7772417 6.246194 -17.558842 -0.0044726003 -5.514262 2.1030622 -6.355747 5.897135 0.92430407 3.8370574 -5.679777 -4.6932645 0.38009018 -0.14185475 12.438883 -0.6119737 -5.46221 -0.56264967 -0.07934734 -1.9195639 3.5364914 -3.4743698 6.3206515 2.3744116 0.58739907 -2.8134377 -1.968697 6.4533095 6.0506296 -0.31110132 -1.0724012 1.224149 1.0662299 -2.2434015 5.0768046 -9.683001 -6.1794214 -2.4968376 1.6862489 -5.9512024 0.15111017 -4.7862844 6.8569703 -1.3901811 1.2782526 -6.854734 6.9154806 -4.9744253 -3.921317 -1.9550253 2.3724532 -0.6065483 4.335687 13.008433 -4.9011865 -8.282286 6.762933 -2.512301 -2.6897006 -2.6705601 -4.3689938 -2.1115167 9.303097 1.1813036 2.6839345 -1.8064466 6.4617267 3.8697672 8.560775 0.22940484 7.6929817 -1.871415 3.8276148 -7.9655733 2.6593735 0.39399427 5.5960093 6.754934	1-palmitoylglycerol 3-phosphate is a monoacylglycerol phosphate having palmitoyl as the acyl group on O-1 and with the phosphate group on O-3. It is a conjugate acid of a 1-palmitoylglycerol 3-phosphate(2-).
86290150	10.764351 25.58555 -0.1658307 -8.716767 1.4915929 -31.233618 -7.759661 13.392465 7.053274 20.867924 20.987398 -22.27599 -1.9396325 20.677355 7.8939705 -6.40631 15.505537 -3.9857552 -39.87917 21.295229 -28.439005 -24.786257 -28.438234 -16.521236 -25.224152 8.811601 4.1976085 33.282207 -7.528021 -19.285748 0.85486716 2.8916764 1.3405151 21.48091 29.120167 8.284078 1.7124366 20.33676 -5.517774 4.018773 -16.439886 2.497461 5.0249653 -9.211106 -19.837622 -4.478791 10.997858 -2.1792805 -4.4747686 15.030779 24.80748 -4.3441563 15.200431 9.398049 20.194548 0.8806259 4.4121284 4.6008 -9.188356 -12.636966 8.622284 -19.003447 8.39901 24.608665 -8.694591 -1.214837 9.271688 7.3626723 7.2317176 1.0486423 -4.363556 10.070522 -25.73872 7.543786 4.1739264 -3.3092532 -19.8341 18.575014 9.877483 11.571338 -10.981486 -10.108363 -1.9670309 17.00884 4.632972 -11.155123 17.404411 2.3768086 30.602663 -15.8009405 -0.34066075 -4.832679 3.0894754 5.5638943 -9.661785 7.127944 11.689073 -1.345655 0.9523451 1.94623 9.331158 -0.84788334 -20.358538 -1.6678327 4.6366563 0.24436712 -7.0856953 -7.8375325 -0.425428 29.812885 -26.970533 -3.5424051 -7.797259 -2.129374 19.613562 -8.259554 -4.0412087 0.848899 18.273613 20.750914 19.34006 2.7602267 -29.339397 -2.8662276 17.677134 -30.307943 38.20501 20.02131 -8.612584 27.632046 18.833525 3.1906056 -26.755428 19.144054 33.042297 2.7996192 13.131519 5.4848785 34.696262 21.957602 -8.322097 -4.098098 4.8854322 22.015413 25.299803 -26.662859 -12.337955 28.776993 -26.557283 3.5142944 11.050584 -4.187409 -30.167955 6.865344 -2.5510511 1.7709414 24.529064 23.518494 27.026756 -14.354536 -17.402191 3.6641283 -29.109816 -14.82784 -4.0126143 -14.366603 36.410202 11.594793 -19.356968 -5.564597 3.6497374 14.384003 12.965219 -3.9537764 -1.5191178 -11.748665 23.127832 18.34991 -5.9237866 -2.8331902 0.29196995 4.783944 -13.614089 -2.4557061 20.95251 3.1080873 -3.6382837 -2.4101057 5.8962955 2.8519058 22.929626 17.886024 9.744457 -12.991373 -3.4499507 8.338916 10.147454 -3.3231885 -1.1376461 0.17751974 -4.4907217 -10.488478 18.944973 22.585325 7.2882113 9.87877 6.361472 -4.3975883 13.977668 18.792276 4.354234 2.352345 -5.037138 -1.0162282 3.0923903 14.977552 -4.8124933 4.8641095 10.592621 0.18139027 1.5151272 -16.116987 -11.9746685 8.384037 -16.128263 -17.081503 -8.252818 3.1500978 0.4299922 3.4782934 -0.3956908 11.666167 -2.35133 -7.442125 3.4364793 5.10974 20.523497 -3.4468143 -2.0859342 -13.330636 -0.8867574 -1.1595255 -5.3530335 -2.4019477 5.2662306 -3.7248402 0.7191217 -4.4398437 -6.3838406 -6.8293486 17.486917 8.994047 3.7734487 4.000258 -4.768579 15.391254 9.290612 -22.245293 -2.4924273 1.5937867 -9.82205 -6.233893 -9.591879 -0.2280848 0.6413052 -7.049144 10.376099 0.74958414 12.920288 -7.589947 -1.5052552 3.3001475 7.6339426 4.58226 30.681078 2.1370847 -3.731926 -14.302897 -2.2562041 -6.6519628 -8.228711 -10.314578 -7.1083074 3.381778 13.771758 -17.668053 -11.896827 -7.4138327 17.433321 -2.2167146 15.4322 -4.5838532 25.528055 -7.3724585 -2.7004619 -27.819939 -1.0157496 5.0834637 6.5799108 11.208536	Cholestenoyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any cholestenoic acid.
6058	-0.23427323 0.32992837 -0.08624699 0.14115267 1.6966234 -2.1643963 -0.12835485 1.3436911 -0.7495342 1.2831085 -0.03040616 -1.2848706 -0.5359162 -0.6985928 -1.282855 -0.025284678 -0.23247176 -0.0896609 -2.0263398 1.1703887 -1.7014717 -0.85113996 -2.2965622 -2.0953743 -0.04463193 1.6275568 -0.3583048 0.77872515 -0.28341022 -0.83401746 -0.15261765 -0.3674219 0.3289096 1.3677691 0.94729465 0.026933443 -1.3586007 2.0154107 -0.33332533 1.2486691 -0.20241411 -1.1808317 -1.1829636 0.63684297 -1.9172504 0.18185279 -0.8643716 1.6083051 -0.45838487 1.1657737 -0.84402245 0.2291124 0.068665005 0.7784108 0.19958122 -0.55802643 0.89506364 0.03603819 -0.14232193 -1.6484913 -0.6064349 0.16540512 2.7047913 1.100817 -0.80477726 0.51463777 -0.038761802 0.5138669 -0.2869962 0.45000312 0.16606104 1.220351 -2.1383815 -0.27148518 -0.6306891 -0.49646586 -0.6810031 0.2988627 0.3100193 0.842621 -1.0133876 -0.37795675 -1.0727022 1.7690482 0.7840862 -0.45144 0.73073626 1.3039819 1.1147509 0.4206243 -0.66195625 1.2961346 -1.3619981 0.5904517 -1.2220091 -0.40014404 -0.36571458 -0.6933234 0.9340916 1.5139803 1.0383801 1.7688175 0.042459033 0.254715 -0.15059398 -0.7718268 1.343153 0.6303973 0.55092114 1.6093938 -0.13280648 -0.11530288 -1.5725489 -0.08213393 0.50167763 -1.2037214 0.94236517 0.057266988 0.29334894 1.1179894 1.1812278 0.35483888 -1.962821 0.47383845 -0.76910114 -1.5172817 1.6006281 0.8611706 0.57988447 1.1823128 1.9490525 -0.90645957 -0.5398038 1.9096161 1.3637738 -0.36037543 -0.2138145 0.2148248 2.9778287 0.6758581 -1.2487221 0.26824877 1.4564654 1.461652 1.8444088 -1.5944558 -1.7566009 3.0318465 -2.7854476 1.1927699 0.6476763 1.0236311 -0.34966233 0.5636807 -1.1179852 0.7698922 2.6756072 1.2192317 1.9384358 -0.2934265 -0.9280114 -0.718989 -1.6267492 -0.9718814 0.8932614 -0.89656436 1.5983307 0.69990385 -0.042919293 0.21176733 0.47050682 0.37248838 0.42084208 -0.80331445 -0.10249865 -0.7692102 2.871999 1.2782805 -2.0007455 -2.1891832 0.86752594 -0.73553026 0.2037641 -0.5544645 2.5661771 0.7164246 0.52462876 -0.7903545 0.89012724 0.48322046 2.603928 1.618784 -0.6086573 -0.41705942 -1.782107 1.222738 0.1221146 1.3499706 0.91635597 -0.10942191 -1.3394883 -1.073399 1.944878 1.2905375 -0.035595194 -0.83871776 -0.39639983 0.52909434 -0.63295317 0.42146596 -0.4065222 0.32977572 -0.051446505 -0.543894 0.8255272 0.87750196 -1.0937421 -0.67531395 0.4036144 -0.32253787 0.18024695 0.7891381 -0.19098388 1.4222307 -2.8727217 -1.3752838 -2.4535782 0.3578936 -0.7763709 0.5975302 -0.73631686 0.11108013 -1.8254858 0.00055943104 0.40799886 0.90076625 1.826056 0.030768089 -0.2621441 0.21344343 0.8055361 -0.01273964 0.17972101 0.39119345 0.98692083 -0.5114348 -0.0643374 -0.65292805 -0.42055994 0.84267354 1.603644 0.833076 0.14137176 1.5155196 -0.15646145 0.073196575 0.4138826 -3.7217245 0.30995157 0.21745235 -0.11259519 -1.2111489 0.0058407057 -0.908182 1.8228965 -0.32622397 2.3371706 0.6981287 1.4233099 -0.48759487 -1.3652472 1.0294702 1.832371 -0.45982224 1.1428651 0.8650708 -0.21579717 -1.021782 -0.927218 0.0704671 0.3290947 -1.4610054 -1.173866 -1.3451984 2.138111 -1.6278518 0.4095109 0.24050823 0.53878814 -0.48168722 2.329539 -1.3344977 1.4607102 -0.762205 -0.46787637 -2.6266465 -0.6095279 0.5297906 1.2236362 1.4432368	Cysteamine is an amine that consists of an ethane skeleton substituted with a thiol group at C-1 and an amino group at C-2. It has a role as a radiation protective agent, a human metabolite and a mouse metabolite. It is an amine and a thiol. It derives from an ethylamine. It is a conjugate base of a cysteaminium.
10446489	-1.2344153 6.874882 1.7754695 -1.5979881 2.4383893 -11.10346 -5.6141095 3.2503033 6.3090587 3.946637 4.378342 -8.878845 -4.0779214 11.051451 4.9887204 -1.2084141 2.5769002 -2.6518617 -15.993359 6.2378883 -5.80605 -4.8850374 -8.791753 -3.5593846 -6.3188 0.22832835 -2.1892557 5.5954013 1.1428593 -5.313037 3.6509728 1.6005342 2.6660528 3.2193599 9.252381 -0.0046366826 0.4756432 5.5003905 3.5409093 -3.5177362 -5.4346647 1.3641486 -2.4327347 -1.1646792 -3.0336013 -1.8564835 2.4905345 0.82896197 1.3477759 7.5329814 5.8298645 -2.7633262 4.965183 3.2901206 6.0326457 -0.96943265 -1.5553187 -0.5928532 -3.6584468 -3.7476587 -0.3913582 -4.0537486 1.7411804 2.664321 -3.4304934 -1.8838562 1.0492487 1.4848019 0.1073862 0.5608591 -0.63890505 0.7937504 -5.0785704 1.2678859 -1.5386775 0.104481325 -7.5887094 7.5771346 1.9698226 3.0871866 -2.12026 -3.9407399 0.973862 3.9362087 0.7017449 0.42863542 5.7205644 0.17087671 5.7051325 -5.72442 -1.9677632 -3.4334512 2.0673535 -1.2300804 -0.31367946 -1.2067645 3.137914 1.8143743 -0.5215541 -1.5498964 1.2663289 -0.73186374 -6.961858 0.22909796 4.9862537 0.63167965 2.5221255 -0.08548224 1.1857529 6.0683756 -4.681539 0.7048431 -1.5429039 -3.7770722 8.691838 -3.9495118 -0.30265933 2.7027223 8.159297 5.204077 7.8715396 -0.89935994 -10.534742 -0.51560724 6.57413 -8.461531 12.848061 3.8869133 -3.8309405 5.9199696 1.3615474 1.837659 -8.135698 8.535544 13.517874 3.0790143 2.4636238 -2.4505947 9.484715 9.210397 -1.6791917 -1.3359439 3.5414653 4.9521747 11.143409 -5.594968 -4.417005 9.548208 -10.331033 1.517432 7.568785 -0.20438074 -11.151183 1.8896449 -2.01467 1.832369 9.424614 5.9671817 9.457923 -5.032656 -5.197243 -0.46390852 -8.184211 -2.762527 3.1142125 -5.7071867 16.49988 4.5418024 -2.8752575 -0.978719 2.894863 -0.14617282 7.3925133 -4.830381 2.20544 -1.3091673 3.560772 0.9052103 1.14316 1.720063 -1.7449605 0.32067168 -1.214742 -3.2702053 6.117494 -3.5587537 -1.2002666 -2.1967819 -0.8768021 -3.4413328 8.115987 -0.7578483 -0.5201479 -0.25247613 -2.1276233 2.0940926 -2.7327611 -3.9979792 0.7635358 -0.45025367 3.601774 -2.2975054 3.9693685 6.8755984 1.727844 1.8950721 -0.042127144 -3.7975886 4.168613 5.169156 1.7605629 2.6265774 -0.635136 4.6175056 -0.72427565 7.2387033 1.9740008 4.574215 0.7859278 -2.980151 0.65428674 -11.01367 -3.1498575 1.956239 -4.328293 -5.254181 -0.5461638 -2.7636588 3.9759235 -3.5461082 -1.0688012 4.333622 0.7119471 -0.6968749 -0.97735894 1.4472983 5.1022086 0.6181468 -2.5937803 -2.3846443 -0.34981963 -4.9121895 -3.7861855 -0.85729337 4.3356977 1.2942271 1.7481322 -3.3688378 -2.140213 -3.0382218 3.5317929 4.1611047 3.4279966 -0.31173107 0.99768543 4.69459 -1.1419743 -9.925551 -3.674555 -1.777722 -4.9552617 -3.0620315 -0.42575255 3.5003076 -1.1417825 -2.1614165 0.7447476 2.2496648 1.1436654 1.2655038 1.2346666 1.4686139 3.0501392 1.1772872 11.59549 1.6970043 2.9716492 -2.324589 1.0384138 2.4926507 -0.24963114 -3.530933 -0.99899673 0.74258286 4.6890087 -6.1680164 -1.3234409 -4.6436105 3.962802 -2.124441 3.001669 0.124978796 8.149424 -3.4529352 1.8332907 -5.8271203 -1.281801 0.66391397 0.7068701 2.6487668	6-O-methylinosine is inosine carrying a methyl substituent on the oxygen at position 6 on the hypoxanthine ring. It has a role as a metabolite. It derives from an inosine.
11198769	0.8857064 4.7841306 1.0876886 -7.275907 3.650574 -4.871454 -4.6646667 6.6156096 -7.5351915 3.8311622 5.4916296 -7.2978053 1.9886 -2.5911374 -0.1952375 -5.1145267 -0.98692125 4.373806 -8.532296 0.5315834 -6.68023 -3.3773952 0.0065612346 -13.041486 -0.6929059 6.259452 1.223554 7.162611 -5.3987117 -6.1840897 -0.2981643 -5.0624223 0.46940517 4.9853377 3.1733792 6.5665355 -1.9867797 11.811977 -1.6439685 6.9811463 -3.760379 -6.336973 1.2982284 -2.6076133 -9.741859 -1.793926 0.61789167 1.2827746 -1.3550352 5.970024 7.774192 3.5651739 5.56206 5.212914 2.1369872 -6.671925 1.2850667 -3.5608425 -1.2232203 -2.0372674 -1.5493877 -7.3453016 1.5129881 9.280905 5.13277 1.570282 -1.9846476 -1.4203905 1.4586802 -0.07480482 -1.4856014 -0.12172428 -4.713351 5.4923224 -2.0896854 -0.37126166 -0.82855797 5.0005975 1.6162201 2.816357 -4.3363595 -3.2071548 0.75450563 5.3155627 0.88896024 -1.0375276 3.525941 0.82719886 10.975365 -4.6371613 2.0395958 3.3964908 4.1671863 0.57077575 1.3974795 -0.98505145 0.6732694 -0.51083547 0.9180912 5.7193913 2.4788296 3.7292092 -4.85169 -1.0979546 -4.9337745 4.6077576 2.195475 -0.96487784 3.412451 7.741318 -4.8420606 2.309748 -8.139861 -2.0132282 2.9064183 -2.5574398 1.7162492 3.735988 3.2749496 8.822244 8.427025 2.2933967 -7.2159786 -0.92095155 6.0282273 -12.871766 5.950092 9.52321 2.648407 5.136539 11.680052 -5.040201 -5.0675344 4.625455 6.0262566 -1.2035757 1.7857825 -0.43463305 10.396703 0.5761093 -5.400655 1.2453843 0.58421123 5.9686723 11.933422 -13.772492 -3.9440079 8.348045 -8.693489 2.4590557 7.1766477 -3.0694115 -8.241455 3.2460768 -5.746743 2.4076753 6.0131598 7.2502613 11.581026 -4.143269 -8.56855 0.5906553 -6.467922 -6.762494 8.306791 0.0008370341 7.9832096 8.43339 -5.093565 3.7256944 2.1960077 5.076495 1.5070626 0.90637153 0.090292856 -2.8669121 11.797627 3.4801488 -13.5449505 -11.311781 5.6018786 0.91069126 -5.1101336 1.7175812 7.7515516 4.7413406 -4.170113 1.5459324 2.2189715 7.078297 4.6398005 8.177552 -3.179891 -1.9686966 -3.2346184 -0.14969766 1.4889256 6.5026274 3.928042 0.6817559 -5.6202364 -5.5271387 3.2152553 4.212147 0.28680524 -6.2728906 1.5996046 0.16554224 2.337475 2.2193303 -3.8487253 2.364869 5.564811 -6.6357894 2.615985 -0.37018794 -8.634356 -0.6057582 5.664534 -4.098778 -1.2128353 1.7677891 -6.6020184 2.2825704 -16.26477 2.7763205 -0.33612967 0.124404706 -5.7053814 4.061712 -0.576894 4.469697 -4.784507 -4.536078 -0.5648219 1.0872109 6.891955 0.36472014 -1.4900764 1.6822064 -0.17722297 -3.8228374 1.7408623 -1.6811488 2.0034194 0.8756975 3.7592888 -2.8943617 -5.2156377 7.163437 5.781525 1.6445831 0.6183103 0.38545918 -1.5756654 -2.5277076 7.00821 -7.089621 -5.1352925 -6.608356 0.58945656 -6.002646 -3.5350792 -2.2628558 1.8899997 -1.4399886 -0.69189703 -4.1008368 6.712037 -0.40996158 -3.7929926 -3.4162476 2.6719875 5.256492 4.141648 4.92082 -2.4443238 -0.831243 5.262974 -3.326096 -6.7336597 -3.9163303 -3.9572499 0.91606677 8.363848 2.541136 3.8807676 -0.1780285 6.6868157 3.2278423 8.409002 2.0549061 6.2062683 0.18322022 3.449977 -7.5307655 5.8970437 0.25667256 3.3722377 5.9187665	N-benzylhexadecanamide is a macamide resulting from the formal condensation of the carboxy group of hexadecanoic acid with benzylamine. A moderate inhibitor of fatty acid amide hydrolase. It has a role as a neuroprotective agent, a plant metabolite and an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is a secondary carboxamide and a macamide. It derives from a hexadecanoic acid and a benzylamine.
7070720	-1.1455362 6.0204315 -4.173215 0.9874927 2.3615184 -6.7816167 -10.4463625 1.605749 -2.2875652 4.649482 1.7274413 -4.3711085 -0.58541065 9.247329 2.9447367 0.7622734 2.9836626 0.6295782 -7.76726 5.7952743 -7.7489815 -3.4408393 -1.9571114 -5.38179 -2.1006591 2.593442 0.17626593 4.3599772 0.6511267 -2.0051818 -0.2684658 -0.25506884 4.4519606 5.846609 0.47927678 0.9189446 5.692666 1.8014506 -2.7354558 -3.049775 -3.5378225 2.5389245 4.04437 -3.4764073 -0.9197573 -5.4102135 5.493169 -4.2726555 0.35374406 2.8552516 5.4624877 -1.3834224 6.00344 0.92316145 -1.8664547 1.5272238 -1.4827328 -3.6385615 -4.457414 -1.0180491 1.7965492 -0.3704988 -1.8774767 3.2419996 -0.81723696 -1.1107235 0.260351 3.372002 0.043478195 0.40530747 -1.2073882 5.3968964 -1.8038744 -2.2825673 -0.7990926 -3.0877585 -2.9915268 6.623009 8.281525 4.6617184 4.629892 -2.9772553 2.0376103 0.8585582 0.21361029 -4.0545945 3.291735 -2.6408315 9.476162 -2.3569386 -3.627112 -7.4338484 0.2105943 -0.012320921 -1.2860996 2.497706 0.09794484 -0.16925563 -5.988408 -0.6907352 -0.725867 -6.232855 -6.1864643 -2.430555 6.4120097 2.574114 0.7976117 -2.8322475 -1.0902356 2.5012085 -3.0855184 -3.3138676 -0.73491997 -2.8038487 6.4904003 -6.612127 2.337872 1.7149949 3.1510732 4.885409 4.8897862 -3.5377655 -6.9049625 -1.9365118 8.205741 -7.1492677 8.996999 3.6977146 -0.5803332 4.1177673 5.8353333 0.73472327 -8.897945 1.9147749 11.879397 5.525193 0.4452242 -4.2479753 1.195588 7.0549273 -0.8810836 0.82280767 1.8289075 5.042388 7.449096 -7.5226526 -1.9365681 1.4052556 -8.153189 3.6004405 6.194567 -4.926566 -10.971905 1.4679768 -1.766109 -1.7616096 8.917516 1.730619 0.22962153 -8.125564 -1.3531728 -0.41884848 -4.932733 -1.9335979 1.8096985 -4.647377 8.870618 1.0119977 -3.674033 -4.184808 -3.6692407 -2.964142 9.4321575 -2.2080548 5.305043 -5.107452 1.8321029 0.91341937 -1.93824 4.3814917 5.5090775 1.9766306 -4.792731 -5.3509045 9.056223 -3.584707 -6.994442 1.7242931 1.094331 0.91266686 10.297052 -0.3266853 -1.2077563 -2.1815472 -4.482624 -3.1992958 3.440851 -1.7006758 -1.4923242 1.6688211 6.051519 -7.8055544 3.029401 3.7389379 -0.17176452 4.0713105 -1.1640784 -2.830798 5.986709 4.243833 -0.48304197 8.069681 2.9143817 1.5799592 6.931989 2.378322 -1.6782479 1.5045857 -5.241318 -4.814414 5.5591803 -11.955261 -6.5908446 -4.0016003 -5.450078 -3.2361484 3.0946724 -3.1210053 2.9591753 -3.4986792 1.4118901 9.334066 4.7681465 -3.3422396 -0.5801332 2.8121436 -1.1254714 3.0287082 2.8583229 -1.9753891 0.25070977 -6.463532 -6.1750813 4.672961 -0.8714962 -3.3109295 5.2744865 1.9146099 -5.023535 -1.974501 4.220492 6.778883 3.9353833 0.9838691 -3.7780678 2.8428855 5.8595886 -7.350528 0.8958814 -4.322997 -5.018349 -1.0468293 -6.240672 3.103354 -10.271226 -3.2881308 -1.0762532 -1.6658659 0.8555362 4.431099 3.116928 -0.70819676 0.36346444 7.0806913 10.791523 -6.3804574 3.6988778 3.9358304 -0.85571337 -1.4610885 -7.4733877 -4.8599005 -4.016947 6.892757 4.86194 -5.1253467 -0.8936488 -2.5660546 2.8175435 0.039823204 0.35774648 0.4708264 8.86617 -1.742421 1.5312734 -6.63701 3.5459886 -0.6246692 0.21122706 4.4555507	(3aS,4R,9bR)-golgicide A is a 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline that has 3aS,4R,9bR configuration. It is the most active stereoisomer of golgicide A. It has a role as a cis-Golgi ArfGEF GBF inhibitor. It is an enantiomer of a (3aR,4S,9bS)-golgicide A.
51351651	5.7304473 15.261497 -8.727549 -18.315214 -10.906091 -4.299204 -18.029232 9.099948 -7.1579666 11.825577 15.523455 -21.506245 9.954511 32.82605 8.370206 -16.656437 14.589458 -0.6997514 -24.431017 0.55706894 -6.542465 -11.351602 -4.454227 -22.256878 -11.109541 4.875309 1.8504621 26.582184 -10.569331 -10.476862 -6.7007136 2.4535215 6.336416 13.985362 10.65342 11.6611185 1.3062773 13.51336 0.4712535 2.3719115 4.9825673 -8.88997 -1.5731382 -19.323788 -8.966156 -2.5999484 8.492191 -9.345698 -0.2466757 11.756681 15.376554 -4.127861 14.629327 22.01738 10.097093 5.3680687 -0.7926922 -9.499327 -5.3458514 -2.5752766 6.6026316 -12.639705 -7.901931 15.859415 -5.301231 -0.32354975 2.7595816 5.4297295 5.247953 0.16763127 13.754034 6.534725 -22.67957 -4.2210474 -9.50825 -0.405911 -12.8276825 13.8896475 20.921848 9.762065 -1.546946 -9.249395 2.7830706 7.5390234 3.9443378 0.90427715 -0.9074725 0.92195797 13.042839 -10.5182705 -14.364396 -0.61838865 11.192256 -3.980157 -1.8383538 6.070082 7.5620637 3.5104468 -2.143237 5.9393587 6.5736113 -22.918808 -19.562191 -11.994203 -6.246632 6.428828 4.688546 -6.3356996 9.706516 3.6190615 -8.606468 3.0163734 -24.083822 -8.975429 2.4985087 -9.452677 0.71933156 -2.4020517 9.182877 23.196756 22.404741 -5.216202 -1.5686517 -2.7349513 9.631161 -24.720438 20.857298 9.744985 -7.7749734 11.805129 15.176735 -12.458159 -20.078316 -2.5080097 25.15843 5.32896 -0.19807181 1.7915137 29.894787 16.155144 -18.622498 -4.6654134 -8.92983 16.47978 13.271983 -31.648758 -5.740986 3.977378 -25.153086 7.314463 0.89298326 -6.7267656 -43.235344 8.161482 -2.0910044 -4.508889 11.080557 19.882238 16.668093 -18.4327 -13.496547 10.308347 -4.143293 -17.26425 11.654454 -2.985488 6.133862 14.932536 1.1422253 4.873139 -0.9776894 6.9548264 5.6196027 -0.031560883 -0.3648973 -8.510067 20.19659 11.04532 -3.8254633 -0.8530482 12.36074 -2.39158 -13.9468 -8.301723 17.185417 -5.009036 -23.830227 12.356373 6.950432 7.5337396 20.862167 17.654137 -0.89905685 -8.833159 -5.679617 0.051635906 6.9226913 -7.1407156 5.6507673 -1.8899322 -3.9251 -8.010761 8.496584 9.206377 -10.588949 -4.0254607 -2.419136 -10.050414 14.701244 3.4189026 -6.651768 22.619629 10.138501 -3.4414825 16.15042 -1.23109 1.7819556 3.2076 6.9811 -1.4893132 3.5222483 -8.490763 -16.573946 5.127354 -28.143576 2.6849728 13.809461 -11.436568 3.7860417 -7.944869 3.7225482 14.355896 2.9377267 -25.697731 10.055641 2.8408732 12.73502 -3.7681427 4.6275034 -5.5057116 6.0347323 -3.4844935 -7.4677725 -6.9695044 -1.8158996 -2.6536908 6.372347 4.4391756 -5.773182 6.8438206 9.423402 8.877669 4.732045 5.747556 -2.9849234 -0.51900244 19.910984 -9.811673 -1.5711453 -20.358566 2.197377 -17.276733 -12.812925 8.059651 -11.332015 17.74813 4.535551 1.7024832 1.9896618 2.1882536 -8.706444 4.282346 17.094427 17.973597 9.302335 -2.6965742 7.607235 12.249852 3.7199907 -8.8261175 -24.330233 1.0827832 -12.993678 2.212986 13.233166 -3.752893 1.9442755 -4.4634233 18.263014 -2.7980433 10.517564 7.776932 16.473106 -5.667837 2.1641462 -14.356868 6.675553 11.451269 3.229 7.7378197	Ferroheme o(2-) is the cyclic tetrapyrrole anion that is ferroheme o protonated to pH 7.3. It is a conjugate base of a ferroheme o.
101956571	-4.866189 12.041827 6.4091578 -4.3704505 0.70442826 -31.288404 2.4445896 1.08743 16.967867 10.014154 1.245732 -8.711637 -14.790226 10.065969 8.303642 -5.2788725 10.752318 -13.793165 -40.812122 18.421103 -11.64813 -26.020493 -19.39477 -12.356194 -16.15936 4.592451 4.821122 14.084252 0.46031648 -11.888906 4.522582 -4.8191504 3.5500898 16.424662 30.864069 2.1380773 -9.798691 22.793581 2.1971486 2.0015588 -17.384056 3.3513176 -2.7327986 1.3959605 -7.3123302 -1.7707213 -2.6093707 11.824933 -2.0293148 37.21191 14.554646 -5.096576 19.443363 4.317736 26.928978 -1.1982348 -6.485053 17.606668 -5.3329883 -4.3355227 6.689119 -14.387009 1.6098821 14.196726 -8.141607 1.0083885 7.7257996 4.504866 1.8022075 -13.011369 1.6691747 6.879164 -20.17016 9.318821 -1.5357268 -10.4122305 -30.75405 20.872139 0.31643945 5.890153 -20.589092 -11.682387 -8.5463085 7.77606 10.79484 -4.883399 14.143482 4.643906 18.28256 -7.554451 -3.1602824 3.7678409 1.8701609 6.8238516 -4.00171 -9.060932 14.310287 3.163041 2.66119 -3.5133123 18.960602 -0.5302927 -24.031788 -1.4140007 10.79436 8.838336 -2.455356 0.27398583 4.0922217 12.631854 -14.414097 11.40118 1.4862217 -3.0006704 22.99715 -16.307173 -7.988293 9.874345 18.632175 16.688538 18.343407 7.5600076 -19.245012 -6.274868 13.062039 -37.97722 29.594685 15.288503 -21.044855 15.119569 3.3361635 2.9873223 -23.931381 29.94164 36.23287 6.0702844 8.719295 -5.2393765 31.428015 23.128683 -16.364693 -0.34243774 5.367923 9.288747 39.243027 -18.714523 -14.128162 31.631233 -25.462183 4.0844836 13.495633 7.1783485 -18.057194 9.354279 -0.38897252 9.376023 30.581352 21.175829 38.612915 -7.98292 -34.069763 2.903632 -16.408094 -3.4000442 12.32655 -3.176294 45.778503 17.005737 -20.110622 3.070218 14.836384 21.070366 12.013272 -4.303104 -6.021114 -0.8825595 27.227793 22.866611 -9.216734 -8.051231 -16.605124 4.290768 -16.62013 1.1253358 5.155999 -4.838889 1.0845699 -12.582205 7.7395678 1.4445198 13.042477 13.133485 3.3346682 10.3896055 1.5634574 12.149511 4.3811264 3.5461953 6.980489 5.3641977 -2.279357 -3.2587907 11.102223 24.323387 7.5240507 -5.263589 -3.659456 0.47495848 -1.6290296 12.939166 0.95907986 -4.7433605 -10.757205 -11.048603 -7.7371063 13.161759 -5.215393 -1.2780453 10.612311 -9.709632 -4.1862183 3.6183276 -3.3009763 17.495695 -14.248194 -13.495587 -17.864178 5.923768 4.7397356 11.278719 -1.032774 3.9798086 3.65483 -1.0628631 -2.6700997 2.967206 20.880795 -1.7097616 -25.189308 -11.113901 -3.8130624 -2.0036893 2.0055187 -7.505585 14.276299 5.383371 3.7954428 -13.039794 -5.718105 -0.7743664 7.5579686 5.695772 -9.203073 10.0646515 11.114057 11.912571 3.3913388 -27.365873 -11.942384 4.486144 -10.826346 -11.7544155 2.346086 -6.110636 4.607593 -6.4301896 12.186389 8.314054 19.634233 -4.9747114 -1.4892609 -1.3710129 3.3646343 3.0161467 24.44304 24.792217 -4.15391 -10.558609 15.03024 8.798799 -4.1364017 -4.8136606 2.234752 0.57457817 18.524044 -14.35669 -9.812337 -7.287109 22.619068 7.640661 11.410345 -9.389661 30.941301 -2.4532251 8.884246 -26.399069 -2.9715388 -6.021932 14.325886 8.558245	Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAcO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-alpha-D-GalNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-yl group. It derives from an oct-7-en-1-ol.
23724703	-4.14838 10.384806 3.3937562 -4.5202656 0.5570815 -28.477257 -4.7816644 2.4826863 9.753461 3.617665 7.9940658 -15.191188 -6.510987 18.504694 13.549314 -0.9622755 11.951345 -5.771639 -36.111332 15.738048 -7.9271502 -20.35027 -5.186897 -13.825677 -5.7076693 2.95805 1.1959267 14.942095 -2.1397634 -7.5267076 0.8322609 -2.1653674 8.546688 11.861626 14.350551 4.997964 -4.215924 12.495256 4.319876 -0.8417661 -13.394197 4.4927354 -3.8161404 -8.215105 0.89268625 -1.0057302 7.7337275 0.60280585 2.3729284 26.70357 13.29683 -1.1010052 10.880447 6.535674 11.775134 4.281255 -11.083119 3.8142784 -5.2948027 -3.0981936 -1.831165 -11.297994 -2.8903992 7.385163 -5.4108377 -2.4296052 4.9567633 5.607182 -2.2078383 -1.3866416 7.799955 3.2515054 -8.770266 5.8304677 -3.654564 -10.365974 -22.82384 22.77532 9.09833 10.369768 -5.3193398 -13.0165 -5.392177 2.863102 6.74245 -3.067424 4.791978 0.48317692 18.180315 -9.135633 -1.8919951 -9.354186 -0.56901467 2.4471636 3.069082 -2.5899234 10.448663 2.4646924 -5.693083 -2.0134714 9.831463 -10.29651 -21.29601 -4.2501116 11.840451 4.2229834 -2.038664 -2.8553097 5.424845 1.0744145 -10.893911 3.3434856 -0.4290967 -2.574518 21.15163 -12.691563 -2.77583 3.192651 12.034541 15.355988 15.138565 1.5755668 -16.720676 -7.3334 13.4654875 -25.245272 18.428879 15.476568 -17.227787 8.248894 1.8839151 4.0979357 -19.101004 11.089542 32.65103 12.612516 2.7124248 -8.223114 20.21526 20.079245 -11.848459 -2.7015438 -0.120279565 9.08844 31.890102 -16.97996 -9.271818 12.631261 -16.817598 4.3827615 19.110811 -0.25133836 -25.51246 5.2894087 -5.534397 12.502386 24.077726 9.924551 16.460714 -13.406737 -20.306036 2.631231 -7.6660657 -5.5253825 15.107193 -7.0176616 37.10756 11.359511 -9.295908 -4.4899063 6.4080753 12.453851 15.740782 -5.2829614 0.73307115 2.1441333 17.28543 12.035074 -7.9833527 2.706797 -4.1004505 -2.4552948 -21.155396 -3.8542418 7.6435785 -5.2822394 -4.023352 -3.4164138 1.1054782 2.2899096 12.288283 5.034884 4.571045 6.7394123 -8.501332 5.768171 7.6565714 -0.8534088 -0.059034526 -2.516171 1.6273828 -9.946346 8.217982 13.006932 2.001345 -3.1030333 -4.68763 -0.26412514 5.093349 10.23171 -0.16756196 5.548178 -6.68156 -4.878702 2.2682767 6.92472 -4.480534 3.9545064 6.166042 -9.37064 0.31842643 -8.047151 -7.967141 7.9349327 -10.901938 -9.758738 -0.58970386 -0.017697394 4.6674986 -3.3750348 6.4889235 12.149773 4.364146 -1.5571315 -7.8221517 0.5027805 9.029164 1.4787494 -12.680806 -8.130128 -1.6515707 -9.107328 -7.143013 -0.036468834 10.996956 -0.77179694 3.5692024 -6.8363457 -4.7772517 0.592028 4.8830523 10.3366585 -2.7358773 6.2144623 1.6431903 6.318482 3.850349 -19.776009 -3.6878374 -4.2764587 -6.085842 -12.858012 -2.0937867 3.8687618 -7.460887 -2.4107811 5.4537344 3.6353543 6.9992566 3.765871 4.015675 -2.193147 1.3842039 16.088972 22.869844 11.431735 2.6545448 -0.8024526 8.333761 3.6581523 -8.884161 -10.379843 -3.5240054 4.9097457 15.570547 -12.906976 1.4042853 -6.411498 18.568804 4.5842104 5.693977 -3.960829 22.861717 -3.6100821 7.055906 -16.777683 2.739828 -8.226761 11.438279 8.154753	Delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside is an anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3- and 3'-positions. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside(1-).
70697931	-0.71863556 4.494754 -2.1066637 -3.2752864 -2.1507497 -8.6425495 -7.310887 -2.057896 -0.03434454 0.8308622 9.466402 -9.097396 0.4540425 14.783562 6.11764 1.3515928 8.124408 1.4670029 -10.667754 8.874626 -2.7146585 -2.9187272 -0.28858545 -7.170758 -0.92722124 -0.365953 -1.2059743 12.756692 -2.429815 -1.0972587 2.7474506 -0.81212986 4.156915 6.883375 2.1179614 2.6428003 -0.32810143 2.9320745 1.3501143 -3.492409 -1.7893362 2.7400696 -0.5535587 -7.126844 4.321021 -6.635048 7.217824 -7.4377904 3.937073 6.000806 5.272206 -3.3875833 3.1691995 3.861806 -1.0939815 4.304279 -5.09931 -2.4627 -4.552992 -3.4075863 -3.9663286 -2.8103724 -4.7183437 5.997381 -0.4969861 -4.6970882 1.0772418 2.2652707 -0.5572602 5.3771467 2.9801266 1.5050731 -0.70096564 -0.78142345 -0.77997386 -4.886188 -9.356778 13.025907 10.090534 10.347641 -1.8372663 -5.601666 -2.7226171 3.1687398 3.885563 -4.0564504 -3.3516479 -5.751532 14.643607 -5.376015 -2.1152828 -4.1861873 -1.493109 1.1788766 1.6789423 5.0033135 0.17143676 0.7223181 -2.6945643 -0.59852374 1.6828293 -11.417973 -8.755677 -2.8356266 4.7709765 3.0634375 -2.138841 -8.741901 0.062136713 3.2229006 -3.7171407 -2.9534874 -3.036316 0.3721224 9.833812 -5.0829964 0.60947055 0.010184266 3.8979013 5.054919 5.5649724 0.77086306 -3.6191964 -0.03215006 10.114663 -10.354546 9.501134 5.3407745 -5.4501686 4.6233783 3.4548988 1.456206 -11.8364105 2.8646824 12.007815 6.2950816 0.3857265 0.72025776 5.4388957 9.087604 -6.215114 -2.2979481 -2.562498 3.4139132 7.8978267 -7.3580027 -4.6048226 1.8970572 -5.8143616 3.9947245 5.9261947 -2.6011117 -13.3928795 3.44085 -3.2084157 2.996197 7.199754 1.2633162 1.8708005 -7.9100256 -7.983948 0.028253172 -4.427109 -3.3660607 5.833484 -7.1699276 12.019147 7.0126605 -3.8837907 -3.4097817 -0.44016302 2.315496 5.4832034 -1.294072 2.045585 -1.5092971 2.095406 5.594326 -4.580337 3.3287327 5.2179503 -0.16723293 -7.2634535 -3.3031764 5.487448 -4.465805 -5.9871554 4.2712646 -0.2850172 4.446853 3.1127632 -0.85330224 3.8037145 -1.5951538 -7.1049533 -0.47613823 4.4976697 -4.2987084 0.4795183 0.010831088 6.0175257 -5.1137414 4.2125893 2.942615 1.0678062 1.5714936 -0.7432429 -0.38856143 2.9462981 4.1799507 -1.4625458 4.591155 -0.64063483 -1.1786507 4.8528657 1.8154119 0.2175417 3.1933453 -0.9834894 -0.8200056 7.203691 -7.9287453 -4.5911922 -0.9389586 -6.920693 -4.179367 5.6885085 -3.1197193 -0.32725593 -4.154864 5.5772557 8.081735 1.1822833 -3.545765 -0.86122406 2.6459513 -1.7024765 1.5519806 -0.921939 -2.8177936 -0.18823396 -7.0040827 -6.132813 -0.6408942 -0.7523605 -2.7491853 3.5072083 0.6472974 -2.2719786 -0.5628897 1.349058 6.713785 6.311041 -0.2625749 -2.9486628 -0.23409644 2.5596304 -7.1834064 2.0052283 -5.387322 -2.8247051 -5.6467924 -5.5219827 3.8553786 -8.017908 -0.85886014 -1.6551743 1.3981006 2.0114841 4.6243844 1.8513987 -4.129533 0.9757059 12.0203285 10.476195 -4.7268105 3.653088 2.3846009 -0.11034259 -3.2420998 -13.886543 -5.9555273 -9.419976 6.0602894 6.979323 -6.6541343 4.1415005 -0.55545133 7.189339 -0.6881209 1.4253514 -0.37229377 10.350018 -3.5302 1.5436021 -7.152744 0.8816336 -3.7244108 3.0362468 8.124648	(+)-N-(methoxycarbonyl)-N-norboldine is an aporphine alkaloid that is laurolistine with a N-methoxycarbonyl group. Isolated from the aerial parts of Litsea cubeba, it exhibits antimicrobial activities. It has a role as an antimicrobial agent and a plant metabolite. It is an aromatic ether, a member of phenols, a carboxylic ester and an aporphine alkaloid. It derives from a laurolistine.
25245905	2.4045527 5.339054 3.128971 -4.882228 0.844588 -6.9096336 0.75734967 5.9325953 -1.4457034 5.9214535 7.6024995 -2.456262 1.5060376 -2.361687 0.093922585 -6.1938934 3.105466 0.11544797 -9.962325 4.616608 -9.82324 -8.194797 -5.423402 -9.151112 -6.818189 4.1216493 6.0116415 5.3537793 -5.512252 -5.281755 -2.1975317 -2.4387004 0.8551299 9.0709915 4.6201835 6.4374084 2.9934871 7.7374673 -2.4235213 7.251511 -5.277109 -1.8475909 -2.5958822 -3.7108307 -7.262162 1.8507061 3.8082726 0.04283659 -4.139178 2.4769678 8.146748 1.9934335 4.4612093 3.783811 7.2962055 0.05172506 3.6743162 0.90818185 -1.765441 -4.851387 3.873393 -3.6340227 6.129142 4.974552 0.4021952 -0.468905 4.6323657 0.089773715 2.585265 0.48282102 -0.31498265 5.801596 -8.900873 3.221353 -0.9331433 0.018053249 -6.520681 -1.4889795 2.8504033 1.7898794 -4.4941 -5.263599 -3.02849 2.4270544 3.0362706 -2.3265755 3.8301551 5.5631433 6.1409435 -0.13963005 -1.7958287 1.2583514 1.4202884 4.2876287 -2.303481 1.8175846 6.52964 -0.078048386 2.778911 3.688038 5.365287 5.136407 -1.2718318 -1.3873096 -3.1210656 -2.097223 -2.8698733 0.44698045 3.4680731 10.053264 -7.954364 -4.156574 -5.939197 0.023141079 3.2918565 0.8071044 -1.0692978 -0.71779543 0.71712834 4.721986 6.8178306 -2.1410503 -7.5428267 -0.99637824 1.6210994 -8.656108 7.7620716 6.2486544 0.92724186 9.302562 6.8234916 -1.6499088 -6.1258016 5.721755 6.6556993 -1.0161654 1.2784939 0.48036036 12.442303 3.1134286 -3.152759 -3.0910876 2.8034792 7.51276 9.459765 -12.113212 -1.6155143 8.515651 -7.7495575 1.9652413 3.4458425 0.34702414 -5.679988 2.762434 -2.2895374 1.1867245 6.63338 7.2856526 8.767276 -3.6802676 -5.385871 0.9538335 -6.4273906 -5.1578665 4.3625746 -3.7365465 6.7696695 4.2621384 -8.808825 -0.2273479 2.0992851 7.117477 1.5750419 -1.5655466 -0.29837602 -3.75439 12.824836 7.9366403 -3.684542 -6.067878 4.080976 -2.208907 -3.3816752 2.4921489 4.16548 1.0468814 -0.61294043 0.13337822 3.0842106 2.527405 4.233493 7.7040496 1.1919578 -1.8384433 -2.3574595 2.7828004 4.373352 0.85898215 -0.7811629 -0.5552001 -6.038931 -3.537119 5.513899 6.9365106 -2.4933367 -0.2633981 1.4247301 2.5217676 4.3358803 5.163917 1.8315924 1.2606379 -0.030772513 -1.2681456 1.7977812 3.2910752 -5.33675 2.6388931 6.661949 2.231258 0.30643794 3.120923 -3.4191694 4.1502542 -7.725952 -4.07621 -2.1484907 4.618811 -1.9433633 0.7582699 -1.730434 4.633604 -5.7426786 -3.6676245 2.4076376 0.65330297 6.0343614 -2.0815096 0.5272138 -0.7145011 5.4171762 3.4159229 1.3329148 -4.2305093 5.496999 0.035497956 0.6443485 -1.423113 -1.8079926 2.8681068 7.5696464 3.7357953 2.2955594 1.4629468 -4.3247056 0.5920272 4.287882 -6.2811255 1.0053486 -0.23739418 0.8808634 -4.1884394 -1.6499691 -3.3323877 3.5618417 -1.0647026 4.6436505 2.7633011 7.30604 -5.565506 -0.22974868 2.179241 6.6911364 0.53414124 7.2783656 0.84490544 -2.6738236 -4.0618806 -0.71430653 0.9085846 -1.079629 -1.0264304 -6.1716313 -0.30163562 8.108342 -1.9865186 -0.5325832 -0.44967297 4.7644024 -0.86855835 10.624104 -1.2469716 6.579091 -1.5525771 -0.71244043 -8.7523 -0.9416993 5.9630046 6.3458047 3.8697724	D-pantetheine 4'-phosphate(2-) is pantetheine 4'-phosphate(2-) with D (R) configuration at the 2' position. The dianion formed from D-pantetheine 4'-phosphate by deprotonation of the phosphate group; major microspecies at pH 7.3. It has a role as a prosthetic group. It is a conjugate base of a D-pantetheine 4'-phosphate.
91825718	0.76814103 2.5060596 0.680115 -4.1375213 0.61795783 -7.355816 -1.6001441 1.1444343 -3.7276857 2.651957 6.481319 -5.4395604 2.1236272 2.486981 0.5555382 -3.2046788 -0.2642344 0.00039107725 -9.553711 3.6481335 -2.6060388 -6.1258354 -0.61848176 -5.2306013 -3.740033 3.0071313 1.7065104 8.405005 -2.323915 -7.187621 -2.0231607 -5.226775 -1.6128929 3.0445094 5.161165 5.166711 -1.1044719 8.350089 1.8919798 6.717609 -3.1957247 -1.1761242 -1.9049307 -1.1639423 -6.9375243 1.6743267 1.6999267 -1.1080054 -1.1771055 1.3054193 6.1409464 0.72003615 3.8621995 1.4609234 4.8915195 -2.1288915 1.2753716 0.64382935 -0.91886294 -2.872321 0.8786173 -4.5567107 2.1299498 4.9010453 -2.4919283 3.211223 2.9445903 0.58533376 3.667318 -4.387418 2.1549172 3.5575356 -5.2998176 1.4807289 -1.9195604 0.32839775 -6.8158417 2.40065 1.6795876 5.5311675 -3.0700128 -2.3226666 -1.6624959 4.285944 2.553091 -2.6070952 -1.0877869 2.5859017 4.2546105 -0.7067054 -2.519665 1.089859 2.986248 1.4605262 -2.6387134 1.5854194 2.4491527 -0.728797 -1.0994158 0.6040176 3.1202965 -0.89347285 -2.0354724 -2.5432746 -6.3624396 0.38501963 -2.1177642 -4.047085 2.1967685 5.56412 -4.035585 -1.3804785 -8.003044 -1.7854352 2.8940492 3.8546627 -0.3476485 4.4296145 1.917516 3.3870497 6.108431 -2.1137574 -1.0143865 -1.3000189 1.5007789 -11.273129 8.158634 9.791366 -2.0515146 3.8473737 4.680911 -3.3759615 -4.8770657 2.1566668 3.4630983 1.3768754 1.1319522 -0.7313658 10.70466 1.8150138 -2.244853 0.9822833 0.45807296 3.3697288 8.208087 -8.968653 -0.24990839 5.1219797 -2.4883988 -0.14380518 1.0198468 -0.79399973 -9.066364 0.79597247 -0.62729263 2.5279794 2.1339104 4.5921354 8.776359 -2.0328963 -6.824751 5.3227158 -0.6542487 -5.0480466 3.1983933 -4.0808372 4.310223 6.9152713 -2.359868 3.4614475 2.6079848 7.0484457 1.9823099 4.7500105 0.466658 0.66919434 10.473202 3.4425204 -4.1245384 -5.583994 3.8704572 -0.4813153 -5.619016 -3.0758069 3.8452132 1.0786504 -8.096263 2.5054736 0.7805347 3.9426394 8.328558 8.69186 1.9091285 -2.467912 -0.5892227 1.4770005 4.4868307 3.4966884 2.523543 -0.14934713 -4.4372835 -0.3438823 1.5605412 1.6687114 1.7050952 -1.1288508 2.8555186 -1.2506713 4.2035484 1.7395164 -1.4585721 0.4576197 1.0699083 -2.7293024 1.6896659 0.46203718 -2.9435968 -1.7368611 5.2600813 -0.30389583 -0.5187396 6.059629 -4.7267704 2.7035892 -7.628737 -0.026883751 -3.0586882 2.5990124 -2.0826983 2.0441523 5.474058 4.082588 -3.2549431 -4.671959 3.5776148 0.3167473 5.560541 -1.9365393 -5.52413 -1.500947 -0.14780731 1.3570994 0.3489881 -1.5746361 2.1516185 -1.3029494 -2.0635648 1.6035382 -3.0950015 1.1732941 4.291246 4.5755954 -1.3890651 1.0953981 -0.23726298 -0.66076195 5.6385913 -1.4399089 -1.3158956 -3.5118666 3.3970604 -5.3393393 -0.49372432 -3.3544054 2.5464191 3.026153 3.3237617 -1.9702277 4.2162185 -2.4006119 -3.6677096 0.25560457 5.149384 6.193816 2.7698414 3.2915695 -0.44654045 -0.90122974 -0.7917733 -4.4465504 -4.2975144 1.6653242 -0.9952769 0.76784736 2.4719837 2.1323533 3.5242474 -2.163555 1.7544513 -0.66357416 7.912608 1.7497196 3.2881052 -3.6996791 1.2103655 -6.861905 -1.8018422 3.0845983 4.6427836 3.779261	O-glutaconylcarnitine is an O-acylcarnitine in which the acyl group specified is glutaconyl. It has a role as a metabolite. It derives from an (E)-glutaconic acid.
6435901	2.5673518 4.3785014 0.7196416 -5.5092826 0.6528874 -4.07012 -4.4261565 3.4705133 -6.802022 5.3632393 7.1350303 -6.8321786 2.8205473 -1.9436679 -0.7820739 -4.4872274 1.8394156 4.4147406 -8.861438 -0.18206161 -2.0908225 -1.744987 0.40568236 -9.290716 -2.60497 5.7699046 1.0588491 8.576905 -4.7164364 -5.468794 0.31256452 -4.5358505 -1.6593204 5.13877 8.341907 4.8250914 -3.3945236 9.523793 -0.33714715 6.003081 -0.28095838 -7.679921 -1.2140764 -2.0221057 -8.870606 1.3713719 -1.8664128 2.616178 -1.7353938 4.4970036 5.492089 3.9516952 5.5947804 5.2649426 2.2068882 -5.566866 0.2013238 -1.157301 0.30344152 -3.944893 -0.1734637 -8.057656 -0.01691302 9.760991 3.4242573 1.2719754 0.8567665 -0.36541277 3.1135814 -4.547458 2.0937576 -1.4571956 -4.771962 2.5567322 -1.3943851 1.4748602 -1.1823461 5.572212 2.9510183 2.458263 -4.53817 -0.67144835 0.0058428124 8.34953 2.1732457 -0.13463306 0.72727907 1.1533893 8.916524 -5.901338 1.3843471 4.945162 5.590414 -1.5367895 -1.151692 -1.2955619 0.27203873 0.05207684 3.0506454 4.9010015 4.0140185 2.5603478 -4.6035166 -0.45630562 -6.56773 4.6504064 1.491686 0.66182894 3.7014275 6.779924 -3.833334 3.4279091 -8.431746 -2.640801 0.28735137 0.45721823 -2.4923642 4.7524657 5.2569885 8.287515 10.497204 1.5445521 -0.7604654 0.51265174 4.8872337 -14.052802 6.701702 10.09632 -0.8746238 7.054959 10.068035 -6.714108 -3.5425506 3.4028597 5.9780855 -3.4188018 3.1353343 1.7931632 10.903064 2.0916367 -4.145099 0.027432576 1.458488 3.9596438 8.052093 -12.53057 -4.303731 8.994321 -8.060144 -0.080501854 0.47604817 -0.6644347 -7.1305027 2.0697925 -3.1029446 1.8325062 2.890155 7.930331 12.454225 -2.2225587 -9.473795 3.1789484 -2.7262504 -5.8281636 7.4331145 0.46605918 3.4613783 8.771317 -3.9711363 5.2257323 1.2208003 6.7121563 -0.5919984 2.2467406 -0.77996826 -0.044383153 10.296747 3.5539198 -8.430193 -8.461148 1.0398406 1.6873678 -3.6687942 0.33523348 6.619666 3.1520102 -2.9993646 -0.63998353 4.5577145 7.0861893 2.6045094 10.39133 -1.0802581 -1.4093863 -0.13647053 3.3306258 3.5266862 5.1858754 5.2354503 2.1931365 -3.6431453 -0.13969165 2.1144965 1.5106575 1.4762195 -5.8063817 1.0593119 -1.1169623 1.5232054 -0.24755055 -3.7755117 1.5027331 5.281784 -8.461976 2.8430977 -2.4926565 -2.7468696 -3.9198997 6.3285284 -3.126489 -2.7396348 6.6530256 -5.493755 3.7590992 -15.075414 3.7876549 -5.640775 -1.9571537 -5.675037 5.6853266 1.739361 1.2082888 -3.7664976 -4.2084465 1.5387388 1.7789496 9.969962 -1.8912046 -4.1167974 -2.3934107 -1.496354 -1.0327368 1.9237118 -1.4322046 0.28610903 2.8512475 1.0757813 -0.39052385 -3.2989745 8.987263 6.783896 -0.82618785 -2.0775354 2.5564294 2.7741501 -2.1189258 7.0989685 -4.8304114 -6.3105326 -5.3864613 2.692648 -5.1271367 -2.3103228 -3.2009025 4.054405 1.2261173 3.1204028 -3.6138349 7.383987 -2.3229628 -5.4602947 -2.5282314 1.1076504 2.3298702 -1.465675 9.70759 -2.0733056 -0.7010492 6.28349 -4.424426 -5.4325185 1.8621743 -2.8314266 -1.2894918 6.555487 4.8801594 1.4561478 -2.56547 5.3642983 4.9625516 6.090977 1.4967444 3.967601 -0.17134503 3.460839 -3.7295845 4.7096925 1.0191216 1.6921477 3.8338485	Linoleamide is a fatty amide obtained from linoleic acid. It has a role as a human metabolite. It derives from a linoleic acid.
440044	-0.21580203 1.2682242 -0.11544621 -0.6381231 -1.7735956 -6.6374 0.5716857 1.1210551 2.0208216 0.70123166 -0.89970493 -1.248225 -1.4031231 -1.264522 -0.036984816 -1.1141155 0.50616264 -0.30703866 -3.207015 2.767843 -1.9769526 -2.194119 -1.7667665 -2.9548733 -0.39933777 0.24373066 -0.12957802 0.97896075 -1.4945571 -0.27436876 -0.6525665 0.53607327 1.6700424 3.2627459 2.5378525 2.1694505 -0.8667749 1.7608674 1.6285608 1.9620045 -2.4699051 2.9682727 -0.039667442 -0.19103421 -0.9266839 -0.30410588 -0.18214327 0.7619772 -1.3543257 3.2554262 1.076999 -0.24460056 0.869654 1.7993405 2.4302735 1.0783784 -1.1765969 0.80237275 -0.6104003 -0.3979028 0.8080316 -1.344547 0.06215751 1.5659032 -3.0989277 1.0373605 1.8289117 1.9674804 1.1041291 -0.030431122 1.03026 1.9316006 -2.9054298 -0.3717454 -0.919428 -3.433129 -4.2030163 2.0106645 0.22031862 2.447916 -1.9984808 -3.0203183 -1.05228 1.8712273 2.3215327 -1.9186971 -0.45437938 1.9151311 0.68744135 -0.11408948 -0.6855982 -0.1412139 -1.3737514 2.8468702 -0.9032788 -1.1682647 1.0926002 0.03130418 -0.4110358 -1.7253509 1.3321133 -1.8070925 -2.7269113 -0.11309233 0.80550516 1.0114679 -1.8699893 -1.6680858 -0.76364976 0.86489683 -1.1678615 0.3211926 0.027020631 -0.8861921 1.7913893 -2.7742965 -0.11075251 2.2257814 2.1353612 2.5925324 1.427938 0.60462123 -1.609663 -2.1653283 2.0168269 -3.185724 4.649657 2.4818358 -3.0461493 1.1521283 0.6958063 0.5939659 -2.7003927 3.493609 5.218395 1.1696955 1.1469746 1.3033704 5.4346476 2.3855438 -1.0534042 -1.1229265 0.52382064 1.8690424 4.9016714 -4.2920957 -1.9850087 3.4441934 -1.9537569 1.1048383 1.4668362 -0.5816855 -1.0660067 -0.33153558 0.8129699 1.7590559 4.4392195 0.9417548 3.4379346 -1.5143769 -5.5648675 -0.200741 -1.2015742 -0.39440224 0.22443101 -2.0637314 7.7929897 2.8373168 -3.2504444 -0.9132432 1.3632495 1.8465734 2.246224 0.20031437 -1.2787873 -0.268474 4.37955 3.4712427 -1.603769 -0.22602168 -0.23263846 -0.22791196 -4.592696 0.0068356395 0.9230312 0.2762958 -0.74462616 -1.7026732 0.7115289 0.052525267 3.6603124 0.99686366 1.7274628 1.3918793 -0.8965866 0.7488674 2.4818556 0.4384996 0.18323578 -0.44518387 -2.133655 0.092178285 1.2365892 4.6025314 -0.26316234 0.21643221 1.4656165 0.7930164 0.42966908 1.974379 0.035260774 -0.28474054 -1.0484412 -0.9185667 2.1137044 1.6605264 -1.4825139 -1.7956083 1.4693027 -0.3028932 -1.2629086 -0.3335271 -2.4337702 2.0072737 -1.6811669 -1.7325644 -1.8471168 1.6705736 -0.42634276 0.92075455 -0.12767646 2.2434337 -0.40792546 -0.1762156 0.15734032 1.3800708 1.6626573 -0.12423746 -2.831129 -1.1405369 -0.9811884 -0.6644019 -1.8455664 1.050246 -0.07659912 -1.5243254 1.7184368 -0.46822485 -1.7855548 -1.3156297 3.0566173 0.79848486 -1.9945859 0.8196721 0.9670059 1.991085 2.0937393 -3.3339484 -0.17141014 0.02693984 -1.6200907 -1.6536881 0.041966494 0.6706202 -1.1962597 -1.1472559 2.1768112 0.54256827 2.2505536 -0.37937593 -0.41375574 0.9104603 2.4357884 1.6876165 2.8311543 2.2424488 -0.8094723 -1.132272 -0.6406261 1.1657465 -1.4338934 -0.043958247 2.1859238 -0.4371202 0.7516398 -2.1475563 -0.99278677 0.051025294 3.2026129 0.6357769 3.8436472 -3.1917214 2.597489 -1.2588823 -0.48566282 -3.7689097 -0.5534699 -2.1112454 2.6870975 1.4734356	Trans-2,3-epoxysuccinic acid is the trans-2,3-epoxy derivative of succinic acid. It is an epoxide and a C4-dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a trans-2,3-epoxysuccinate(2-).
46173344	2.4376938 17.93638 4.5627475 -2.597987 3.956077 -25.310673 -4.070832 8.621893 13.238294 6.8183584 6.625604 -12.188011 -9.73197 13.65357 6.3798213 -3.3966756 3.8870924 -4.452121 -30.418476 12.3572035 -13.919541 -14.962721 -17.813509 -6.2859106 -13.5749855 3.6244166 -1.793958 9.960477 0.38195395 -10.937027 3.2534065 -0.25070322 2.9047806 8.587597 21.157093 0.8637847 -0.053216636 12.34812 2.3819191 -3.829032 -13.932368 3.2600284 -3.8171816 -4.195164 -9.310514 0.50233245 3.4173255 3.9003098 -1.3154781 13.462105 14.538192 -4.6093254 10.541821 4.5162644 15.125094 -3.1882277 -1.9937754 2.226146 -8.854574 -7.1569204 3.8064249 -8.721088 5.3598127 7.333009 -6.1362815 -0.68072075 5.535986 3.1977115 1.5373415 -2.542832 0.6914197 5.049442 -13.411738 3.982199 -1.0400509 -0.41689217 -17.025637 12.891203 2.3363035 4.8808665 -6.4156866 -9.248544 -1.1353506 4.4689226 1.5394232 -0.8663198 15.084525 5.0831566 11.13872 -8.04635 -2.4823954 -4.8638434 1.9382193 -1.5457817 -5.2056384 -0.7406364 11.127984 0.7260324 2.016491 -2.3984153 8.908026 2.292039 -14.767981 -0.74227357 7.0334744 -0.56179327 3.2203364 1.5059266 4.5050354 10.277819 -11.699108 0.53339213 -1.0066166 -4.063346 19.822237 -5.121917 -4.109431 2.156801 16.546307 8.50376 15.028861 -0.097687826 -23.87833 -0.92031443 9.7452965 -19.435818 23.637869 12.541315 -8.270737 12.894301 3.1055472 4.7726026 -15.457816 16.285082 27.430107 3.7436674 9.077494 -3.277305 19.829832 15.738261 -1.976467 -3.3672004 4.8383293 9.389667 24.487053 -11.163637 -5.4696226 22.707682 -18.466839 1.8939475 14.480693 3.4882457 -20.661926 0.33658114 -1.832196 6.0831366 20.399565 15.329899 18.363094 -7.8824944 -11.399262 0.9619584 -16.645134 -4.415603 6.3784227 -9.790961 31.54937 6.4105697 -9.884905 -0.9783306 8.059962 7.405883 12.572783 -8.343451 -0.43945178 -1.197317 14.466051 7.268245 4.7687316 1.582235 -8.260141 0.6156459 -6.9745774 -4.5488806 7.950548 -4.131028 2.877259 -5.870891 1.9066468 -4.187611 13.478791 6.773266 1.2517961 2.4285784 -4.8804975 5.623254 0.40090147 -4.0378847 -2.3592663 -0.99339324 -0.56491065 -5.194806 9.58463 15.73364 7.9584146 3.5949426 -0.6225595 -5.395572 7.6759715 11.806496 4.07268 1.5852987 -5.4895234 6.1719847 -5.47743 10.624052 1.4361827 6.691969 7.877311 -5.3688774 -2.476879 -14.319741 -3.9133556 7.6933975 -8.290255 -13.150116 -5.9395623 -3.1428754 4.7994366 -2.3529825 -1.046865 8.091833 1.6196309 -0.04913479 -0.52934057 -0.14260846 14.732625 -1.6025833 -7.991259 -6.8691278 0.04291717 -6.802361 -4.9134636 -3.3144474 13.117042 0.9267752 0.78228366 -6.551269 -1.330171 -4.2087827 7.3891296 6.5624533 1.8212726 3.296686 5.2718067 11.410019 -1.2732079 -19.505543 -7.0124383 0.08539249 -6.620688 -4.658643 3.0703351 2.163136 3.920582 -4.986986 4.416908 3.748185 5.2356086 -1.2993174 1.265296 6.031747 5.1038713 -4.0187106 21.66649 11.570227 2.8707697 -11.30955 2.7831933 6.819287 5.7352085 -7.3952475 -2.3484552 -0.40252045 10.058298 -12.248539 -4.6024756 -8.592941 7.753505 -2.9272401 6.7519727 -3.3940437 16.259907 -7.269984 3.8355026 -13.856582 -5.88106 0.81847477 4.6104836 5.800598	ADP-L-glycero-beta-D-manno-heptose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of ADP-L-glycero-beta-D-manno-heptose; major species at pH 7.3. It is a conjugate base of an ADP-L-glycero-beta-D-manno-heptose.
5280443	-2.694724 2.3985188 -1.5917686 -2.8710928 1.2670555 -8.276017 -5.984335 3.921241 -1.6877816 1.3664854 6.9948106 -8.50836 0.8412399 11.051905 7.170807 -1.3309224 4.5394154 0.5987457 -10.899811 4.514925 -4.2977643 -5.2460127 0.8139284 -6.0722146 3.3371687 -0.57394254 -1.8458674 6.2817807 -3.6711552 -2.552551 -1.3622004 -1.4277353 4.3782806 3.2874074 -0.30319095 3.9785388 1.1438777 1.56631 1.5904412 -1.5397966 -1.6929517 1.2731055 -0.3127633 -6.284121 1.6313612 -1.5315713 8.850365 -3.4370685 1.3550931 7.47862 6.438671 0.4015156 2.1631715 3.7376924 -2.319457 1.6769401 -6.643248 -5.205362 -3.3448405 -0.35809195 -3.4855077 -2.6253896 -1.7014709 -0.089045726 -0.29841483 -0.20275342 0.5106877 2.0210438 -2.055098 4.5820675 3.9678998 -0.60765374 -0.13298783 1.4362799 -2.9676313 -4.308543 -6.852459 10.095276 7.298185 6.6489296 1.7514802 -4.471094 0.8012952 -0.17444465 0.4881697 -1.0002904 0.6438173 -2.2471333 9.103923 -4.1610756 -0.8398205 -7.963191 -1.1146528 -0.6053549 1.9258821 0.10570902 0.70894986 0.6103935 -6.1329026 0.5178562 -1.6357434 -6.6244645 -7.0736194 -2.0388389 5.906334 1.4700141 -0.45079315 -4.053616 2.5138488 -1.4871143 -5.0789623 -2.155994 -1.8661444 -0.6242217 7.819065 -4.367569 1.8763103 -2.2108505 2.7852738 7.393878 3.5102246 0.19146025 -5.1002398 -3.5593698 8.058745 -5.5859838 3.502848 6.603022 -3.7893713 1.0814363 2.8704464 1.7666372 -6.789795 -0.5727029 9.609672 5.598547 -2.409827 -4.2668633 2.7563107 7.0216894 -2.5265205 -2.6184604 -1.1695414 5.8538446 10.964168 -5.3980246 -0.5922828 0.3602921 -6.466835 -0.01268458 9.639758 -3.9559343 -13.44422 2.4028575 -4.8123865 2.146812 4.9396167 0.78591347 -0.9997875 -8.234443 -1.4105608 0.07714918 -1.5567805 -3.4826066 9.866667 -3.0043087 10.693041 3.8869343 -2.029089 -5.00628 -0.36109072 2.1611083 6.497575 -2.3816085 2.166723 -1.4551992 4.7077284 -0.28946614 -4.2684603 3.6271174 5.396422 -2.3027158 -9.058814 -2.8716595 3.510288 -1.3967447 -6.249009 3.0934436 -0.8422828 1.8654861 6.4581666 -1.7295882 -0.18317638 0.46794 -7.856497 -1.3403252 3.8659673 -1.3879237 -2.642671 -2.4840765 1.3657496 -9.562618 1.3934151 2.6236782 -1.2611812 -0.49773163 -0.8704914 -2.429914 5.246921 2.2979906 -1.727184 6.672552 0.75500906 0.59989 3.9652054 1.9714935 -1.3699183 4.863678 -1.8395487 -4.4242268 1.2210609 -9.125586 -6.000541 -3.859336 -5.906456 -0.5713558 7.620509 -3.5991755 1.4411324 -5.4792757 3.5793986 9.682956 3.3841403 -2.3750896 -4.749054 -0.70765996 -2.2618644 1.868845 0.30822042 -2.837936 0.72335905 -6.2630954 -5.7437654 0.012608135 1.538382 -2.7132308 3.9932508 -0.61037886 -3.5561733 1.932145 1.5696886 6.5757613 3.3218524 0.68452615 -4.0031304 -0.6013357 3.457547 -4.896433 0.5980257 -7.7075963 0.13252147 -4.599861 -5.654323 5.1751375 -8.564968 -0.79319096 -1.3781061 0.49306062 0.9045943 5.852705 4.0382605 -2.746058 -0.84902346 10.918022 9.529436 -2.1993437 4.425359 5.5140967 1.7713207 -0.93034405 -7.809191 -7.3102984 -4.1826673 6.858988 5.1464443 -4.097927 3.3235657 -0.16846994 7.6212664 2.1299934 0.45351976 0.77753735 6.2344766 -1.9722693 2.4921863 -3.590586 2.7206025 -2.9615703 1.789915 3.4679744	Apigenin is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7. It induces autophagy in leukaemia cells. It has a role as a metabolite and an antineoplastic agent. It is a conjugate acid of an apigenin-7-olate.
7799	2.119324 2.6424162 0.9329416 -2.9081128 0.17124589 -1.5955211 -2.2975893 2.1305766 -2.8297918 2.0979753 3.631968 -3.6501482 1.5466462 -1.2293991 -1.3426957 -2.4575377 0.71825933 1.8842547 -4.268375 0.037162952 -1.9118557 -1.1519517 0.8384708 -4.5129414 -1.3796751 1.3405776 -0.16989434 3.336293 -3.0184257 -3.3563924 0.37160587 -2.5793848 -1.2563641 3.0183566 2.9976542 2.0487468 -1.6570978 5.557734 0.16780564 3.3443606 -1.3150537 -1.9506555 -0.12966652 -2.1212027 -4.093252 -0.4654011 -0.88292265 1.4749007 -0.037176117 2.9983008 3.428179 1.3156964 1.8948959 3.0256317 1.7622029 -2.4845104 1.1870846 -1.8447151 -0.6858411 -0.8263033 -1.0113237 -4.799578 0.40609223 6.0979905 2.3443332 0.9536406 0.096517876 -1.0324523 2.3649948 0.26382154 -0.5264928 -0.8783412 -2.9407926 2.2802124 -0.9189031 -0.012899265 -1.3279829 3.0518575 0.38807368 0.72833455 -2.7531798 -0.64335227 -0.28176725 3.3840852 0.99786097 0.027286027 1.2835864 1.680014 5.780441 -2.9066255 1.1142255 3.218204 1.8620405 0.53981304 0.62843925 0.21252425 1.9845872 -0.09652849 3.3775692 2.158381 1.6231539 1.0010952 -1.9395823 -0.2088167 -4.7282777 2.2574296 1.2982132 -0.8127382 0.12902185 4.558086 -1.7251706 1.2779139 -4.0258136 -0.8828486 -0.111837596 0.6237914 -0.3740424 2.1488776 2.533459 2.9315891 4.5511365 0.75344765 -2.2018907 -0.95999295 1.7902113 -6.0853596 3.4642675 4.2158985 1.9999392 3.5796356 5.337142 -2.3014002 -2.7456167 3.276975 3.4680216 0.2791829 1.694196 2.305605 6.011418 1.3017917 -2.88864 0.76531816 -1.5138603 1.4997363 4.849226 -7.001624 -2.1436844 4.144574 -3.1650143 1.8677285 0.7368997 0.5590196 -3.6535215 1.3425012 -1.9822713 1.2585586 3.0113308 4.8457584 7.0266337 -1.184406 -5.9181004 0.7906949 -3.0993116 -3.224515 3.026763 -0.28814623 3.8886325 4.660444 -3.744928 3.2062001 2.9184067 4.8227825 -0.7927292 1.7987332 -1.319579 -0.42829794 6.417672 3.3583837 -4.9736843 -5.3887196 1.1335219 0.7158814 -2.543885 1.1581137 3.2719285 1.5008461 -1.5363505 0.9830454 1.3008224 3.2857153 0.62036914 5.7838087 -0.443146 -0.14331572 0.37302777 -0.4150372 1.4801925 2.9006608 1.712116 1.1797233 -3.1000812 -0.8133921 1.005041 2.5121293 -0.15024833 -2.1734204 0.6014712 0.8506791 0.13324459 1.9509847 -2.4959621 -0.56796384 2.813841 -3.9093337 0.92020226 0.4231239 -3.1179445 -1.8235267 3.96863 -0.49521977 -1.5822588 2.9277236 -3.2709115 2.7012517 -8.1847515 1.6161327 -2.0079446 0.78455037 -2.7254233 1.648957 1.3158667 0.98047113 -2.030274 -3.566306 0.62351847 1.8260435 5.471957 -0.35091665 -1.8770084 -0.14591072 -0.18349335 -0.18674582 2.218552 -0.43287882 0.7507665 0.1711042 2.1370838 -0.6329421 -1.8267801 2.600122 2.6909795 -0.32763475 -0.8401176 -0.86127555 0.9708474 -1.461189 2.4734054 -2.3470728 -2.3082573 -2.206173 1.305342 -2.0743725 -1.6187897 -2.69495 2.8581161 0.18609981 -0.34670788 -2.490246 3.319997 -0.9223962 -1.4547193 -2.2636685 2.1203327 1.5758034 0.92954427 3.6858997 -1.7927049 -1.6966066 3.4615698 -1.4141593 -2.6970747 -0.3418294 -1.5152183 0.0027053952 3.7855616 2.2775426 1.9029455 -2.2439916 2.5587149 2.2756922 4.60374 1.7909982 3.6660347 -0.49041328 2.1033635 -3.808015 1.7787086 -0.064734414 1.1118867 2.9422724	Ethyl octanoate is a fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and an octanoate ester.
86289356	5.6512027 7.24208 -4.5916 -1.6726229 -2.450604 -2.731223 -7.851326 1.5689714 -5.0064178 3.327265 7.1154127 -7.7468896 -3.5366926 11.952658 1.0412126 1.5159502 9.597956 1.4540762 -6.0784435 7.184323 -8.514313 0.18236783 -6.100857 -4.803793 -2.2663348 1.0959779 0.103641674 11.54278 -3.2571657 -0.293516 0.9987539 2.463035 2.6179643 8.0612 5.6466923 -1.0081822 0.42407548 1.6961461 -2.5520613 -3.0305877 -5.6460123 2.4357328 7.95736 -0.16835834 -0.5828905 -0.67995816 7.688825 -5.2553234 -2.6495252 3.9412494 3.8378842 -0.30897245 2.3381917 1.5242245 -3.0927122 5.8587914 -3.7350845 1.5548631 -6.423807 -1.7540486 3.973868 -2.245174 -2.3040395 5.90648 -2.8486042 0.4721093 -0.8059511 4.0642242 2.0860872 -1.2113215 -0.9435384 2.527598 0.03691625 -4.434357 2.0828907 -5.8921084 -2.854547 13.950351 10.329196 7.9011803 -1.3391685 -6.2286572 -1.1029711 6.9381847 3.6228414 -6.131033 0.5097603 -3.8712163 15.117134 -6.8665786 0.8053831 -6.1952786 -5.615956 2.623153 -3.3523188 8.601848 -1.9811729 -2.6846466 -5.1555343 2.1165912 -1.5538287 -10.439046 -10.7526 -0.20406829 8.089818 1.8697008 -5.0689955 -5.536114 -3.2253463 5.7008314 -6.567157 -0.45415616 3.240725 -0.834275 10.59213 -8.532316 2.097286 0.53619456 4.414951 10.255705 0.8967961 0.9303205 -7.7367086 -3.2467382 9.730043 -7.9298043 10.71537 3.2177258 -0.07894932 7.441869 5.096594 1.6603378 -13.158065 7.1435285 11.607854 2.3909535 5.624215 -1.8114399 2.6179528 8.45312 -3.6592917 -2.0341396 1.8357573 6.4115047 5.2536926 -1.0198318 -6.5030293 9.30479 -4.103368 3.039913 1.9402484 -1.1994364 -6.4533973 -0.6069041 -1.5725806 -3.257757 5.9241924 0.6004496 2.7813418 -6.7461543 -4.082025 -1.4709419 -11.639493 -2.977893 -3.2733066 -7.9738407 10.198314 3.4085557 -1.8144356 -5.170084 -4.975489 -0.73468506 7.3066273 -3.0843282 -0.683743 -0.18390837 -2.0349615 5.6195273 -3.5191302 3.9878013 4.5765686 3.1014483 -5.53679 0.8368824 6.6254754 -2.1443117 1.4591138 0.50152504 -1.0300139 2.3970308 9.432418 3.0911925 6.579732 -2.7550426 -6.1791353 -0.72247887 3.4971318 -2.300248 -1.9392611 1.4683228 7.0178657 -6.385396 4.917072 5.23318 4.32894 7.8749137 0.55752486 0.082451984 1.5003536 9.126069 -0.05786854 2.361627 -1.0951854 1.4667337 8.490057 2.129292 2.1894827 -5.7050447 -6.6649323 0.6196259 6.1841817 -8.991149 -6.1120887 -6.103561 -2.0683463 -5.788526 1.7796978 -4.2246785 -0.1779376 0.59565073 -3.2367284 1.9920977 4.9547377 0.8000536 -0.78336334 3.469761 -0.49311477 3.6369214 1.056279 -3.7929347 -1.2861391 -10.21564 -8.07483 2.2775595 -7.080638 -0.70213115 6.6102014 3.7160497 -4.2969656 -0.20883587 5.0131264 5.8318963 6.97736 1.734243 -6.390627 4.69631 6.20775 -8.381973 1.1718863 -7.086519 -6.197023 -0.017530449 -5.282191 4.338068 -11.3315115 -3.9503129 -2.226102 -1.4310801 5.413007 8.1673565 1.5081763 -2.7596204 -1.8899674 9.50484 11.767237 -7.336562 -1.7920312 -1.9531225 -3.6585796 -6.561682 -12.445723 -8.710897 -6.8292093 5.316912 3.796206 -10.554819 -0.5691267 -3.727927 8.337165 1.414308 2.628528 -4.1900945 11.1411495 -1.6569515 -0.200483 -8.466917 1.3705145 -2.55953 0.13737349 6.4522824	(S)-tetrindole mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of (S)-tetrindole and methanesulfonic acid. It contains a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole mesylate.
137333831	3.2516177 7.311174 -1.9336618 -7.9757886 -4.902402 -6.7708435 -8.599585 5.3138165 -3.5068326 6.654596 14.958175 -11.023142 6.674372 10.825073 5.8681183 -8.227813 5.365269 -2.5033598 -13.06382 1.25212 -3.8702726 -8.484857 -2.425039 -11.266559 -5.8027954 -0.98675656 3.6137524 17.244972 -5.5433483 -9.37518 -2.930353 -1.4840468 4.3415556 4.4446807 7.3447475 9.151604 0.17029159 5.4758177 3.2795546 2.6586106 2.061658 -0.4673714 0.034470215 -9.885552 -0.43041337 3.1939042 7.0094094 -4.429548 -0.9897942 1.2870826 11.885261 -2.6379676 3.7073367 10.920695 1.0369331 -1.2265277 -2.6836162 -5.673735 -3.314354 -2.938713 3.1424327 -2.3504212 -1.4360219 5.106366 -2.9648843 5.9728045 4.096653 4.554906 3.2040594 -2.722734 6.1583643 -0.09508596 -9.031547 -0.5407154 -5.893226 -6.5406027 -9.443867 9.614789 12.809234 5.1264777 -3.0218115 -7.120639 -1.3603284 4.754019 2.7318852 -4.231553 -3.7469342 -3.1302774 9.118601 -2.3761213 -3.3772457 -2.2920358 5.3770723 1.9629391 -2.7062159 1.6418443 6.5205956 -1.7868401 -3.898789 0.46536237 2.2681968 -7.6685424 -7.3294277 -4.5411234 -2.2731078 3.3405633 0.50484854 -6.0704207 7.484972 1.0034753 -6.676547 1.5666788 -10.666561 -5.2477303 2.4437714 -5.493255 -2.3367808 3.473806 4.53946 12.145935 8.207776 -0.6949523 0.9235303 -5.3409777 9.366598 -14.1157 10.517019 7.0459995 -2.231215 5.3857737 3.735903 -2.2766075 -12.650958 5.018162 8.4348135 2.600442 -2.147767 -5.8824153 14.171091 11.228704 -1.5640259 -0.8482932 -4.4170084 9.391785 12.118536 -17.919838 -3.4233663 7.8026996 -6.9147143 -2.3930755 1.05746 -3.722934 -16.985933 4.198207 2.8421981 -3.7375522 3.437473 6.33572 7.5006237 -8.740283 -9.26508 4.4697328 -2.021145 -7.473037 9.164447 -1.2556869 7.628178 13.727674 -9.959743 -3.1600752 2.1396806 9.868806 5.009078 1.1281532 -1.7960632 -4.034499 13.459173 5.6749825 -5.614822 -1.3675832 5.244252 -2.2254684 -13.286573 -3.91894 0.75284755 1.619987 -13.052029 5.00978 0.1088797 -0.75732315 8.380924 7.509178 2.6849504 -2.9315758 -2.9924927 -0.5800306 8.253846 -4.524771 1.474027 1.4715375 -2.696388 -4.61956 1.835858 7.396672 -3.1037529 -2.2033055 4.2172775 -5.19186 9.185699 2.687459 -5.8419075 8.953409 5.1138973 -0.6342026 6.5246773 -3.0621939 0.88233614 1.3375769 2.4125736 -1.4146041 1.57161 -1.8874435 -11.738037 -1.0608349 -9.435301 4.175671 11.590911 -2.9458284 2.3824763 -4.3992076 3.1350586 12.857727 1.0030313 -5.849044 0.7063564 -2.0104008 -5.9080973 -2.1511884 -1.4562612 -4.2039433 1.650224 -2.9669943 -4.2870746 -1.5589055 0.056266434 0.772194 5.403031 2.3429124 -8.469687 4.937711 1.6996218 4.520472 6.423764 -1.710034 -5.235031 -4.501097 7.974284 -4.7501955 -0.795657 -11.40009 1.1646583 -9.656907 -5.158335 4.7884803 -7.0685434 5.6232314 1.2671244 3.596354 4.60156 2.8456972 0.74936235 -2.8302026 8.206632 10.811421 7.112529 -1.4225032 5.5741262 8.585018 4.0675125 -0.59192514 -16.204048 1.1134635 -8.093371 5.1955605 6.1429524 -3.3443422 1.7461228 0.6999884 7.068562 4.222119 9.548338 5.7304997 6.0450845 -3.1410012 3.6980634 -7.41754 2.4381166 3.013475 2.8868768 4.5405245	Demethyldeoxyspectinabilin(1-) is an enolate anion resulting from the deprotonation of the enol moiety of demethyldeoxyspectinabilin. The major species at pH 7.3. It is a conjugate base of a demethyldeoxyspectinabilin.
3084463	2.1961315 5.3821583 2.3578131 -6.8713913 1.0134976 -5.299559 -2.9407136 5.2428236 -4.2186127 3.1261575 5.267339 -7.2273355 0.07389119 -3.574753 -2.1316597 -3.2737222 -1.0171834 4.4542317 -9.337275 -0.06571604 -5.306467 -3.551749 0.18434133 -11.253728 -2.3504245 5.6421413 0.70358586 6.7163367 -5.2398934 -5.1876907 1.4787892 -5.2623672 -2.1140585 5.193904 6.1675606 5.310969 -4.646483 12.761484 -1.9881899 6.1351085 -2.8903189 -6.696967 -0.9680425 -2.8714604 -8.505081 -0.3331551 -2.5962565 4.425083 -0.75727564 7.5955396 6.548742 3.7267582 5.0780606 4.652856 4.3873553 -5.940013 2.490194 -0.5032247 -0.09546186 -3.0304477 -1.6966257 -10.343524 2.2522125 11.402284 4.919828 0.3643248 0.5870991 -1.7606475 3.279738 -0.50177425 -0.5999488 -0.6924287 -4.4049134 5.3463635 -2.6665998 0.0994657 -1.8043758 5.9961905 1.3550546 2.024427 -6.6492934 -1.9646573 0.49585563 5.9842925 2.7296538 -0.76611227 4.3422422 4.480451 12.1952715 -5.2321167 2.2888503 5.069342 3.944467 -0.72396773 1.2313281 -0.1502155 1.8376682 -0.15032658 4.790053 6.092599 5.3520236 3.5814078 -4.9450364 -1.5532238 -7.756267 3.8408062 0.76452327 2.2201972 2.449019 7.7593803 -3.7732756 3.7632966 -7.250917 -1.7854855 1.9815967 -0.7931154 -2.3521242 4.065292 5.3569827 7.688432 9.818036 3.6194856 -7.2932177 -1.2795544 3.2013822 -12.272255 6.5150547 9.878183 1.1355858 5.7945166 9.961444 -5.1925535 -4.179858 4.775203 7.4836664 -1.6107588 3.2020307 3.2373352 13.185015 0.052901395 -7.259297 0.66687846 -0.30609882 4.588733 11.37751 -14.360861 -4.361319 10.135761 -7.469787 2.3177688 3.585993 0.51593965 -6.8411484 2.7330332 -4.6912465 3.6798246 6.9139066 10.363943 14.170603 -1.2036676 -9.896447 1.3777354 -5.422058 -6.955882 7.0874143 0.7947145 7.758745 7.6303983 -5.0439005 7.3929358 4.568578 8.54196 -0.76359457 0.30981818 -2.9185185 -0.32252127 13.254826 6.154343 -11.249486 -12.01961 0.75783795 0.722929 -5.5524807 1.9871413 6.5384007 3.8407965 -1.3199351 1.4531333 4.858675 7.863076 2.3492544 11.823568 -2.552505 0.20204523 -0.3368224 0.9355731 1.7823248 6.6995816 4.1180234 1.5714984 -6.0303507 -1.1718985 3.311673 4.4090014 2.00508 -6.8460984 0.29923522 0.40283298 -0.14910969 1.9394431 -3.1788106 -0.8984296 4.54473 -7.8957896 -0.5093731 -0.034221098 -6.627189 -1.8737383 8.9031515 -3.6421068 -2.9444401 5.5435724 -4.4284506 5.703384 -16.920837 1.5661784 -4.571236 2.022631 -6.0035734 6.2634573 0.9283353 2.409695 -4.8169365 -5.1853185 1.2482036 0.47242582 10.848365 0.6647699 -5.2887216 0.1130832 -0.45360208 -2.6608727 3.6249127 -2.7552967 4.888788 2.9244335 1.5692209 -2.0735655 -3.2758725 6.7835507 5.87594 -0.17923513 -1.4237802 1.1491318 1.4818515 -3.7265298 5.6044416 -7.5155306 -5.816814 -2.9015079 1.6085029 -5.8959 0.38607353 -4.3166265 5.4374733 -0.386617 0.41161248 -5.846792 7.1460953 -3.7260265 -3.8442583 -3.0684507 0.6977031 2.0448484 2.8195815 11.225636 -4.210922 -5.316767 6.634669 -2.9271674 -4.779421 -0.94012105 -2.51307 -2.0554333 8.9861965 2.8478487 1.6324877 -1.0591407 6.4601774 4.738609 8.01833 1.8224118 7.57268 -1.1737229 3.5319574 -8.403816 4.083438 -0.98097956 4.5405765 5.5548835	1-hexadecanoyl-sn-glycerol is a 1-acyl-sn-glycerol that has hexadecanoyl (palmitoyl) as the 1-acyl group. It is a 1-acyl-sn-glycerol, a 1-monopalmitoylglycerol and a monoacylglycerol 16:0. It is an enantiomer of a 3-palmitoyl-sn-glycerol.
46878391	1.0343525 16.152302 1.7566638 -11.591706 -5.480873 -20.539131 -4.787181 10.883639 -1.3390726 1.2152214 12.21805 -15.790141 0.22204813 9.407121 -1.2736541 -6.838288 -0.6392149 1.5792751 -20.343756 9.4643545 -19.977215 -15.419895 -9.180139 -15.905772 -7.4597673 5.770219 6.2038946 13.298576 -7.9461803 -16.200296 -3.5550852 -12.750612 2.785057 13.717399 9.992481 10.881267 0.83063185 10.27381 -5.6008596 12.133533 -6.0279045 -2.8967745 -0.63247836 -9.145043 -12.188689 2.1594844 5.910908 2.4125886 -4.4292855 7.636025 18.206224 0.65715563 6.576596 10.645999 9.087882 -3.6558 5.0249434 -3.6488273 -7.8540907 -3.0016673 -2.4354405 -5.5976586 7.3018517 8.509672 -5.9495473 4.565695 7.8338456 3.7389343 1.6155539 0.64565134 6.2239447 10.793649 -11.835823 -1.537451 -10.435986 -3.6180422 -12.54013 5.8371425 8.143742 13.580829 -7.913741 -14.941013 -1.1133338 5.677748 3.2765265 -7.655547 5.7943196 11.977985 14.278535 -3.1640542 -4.000539 -3.011076 -1.0465431 4.7365537 -4.4061556 10.5415 4.1635084 -1.7039747 -7.793277 3.493553 5.208461 -1.6491903 -14.958979 -8.972675 0.13480073 -6.52171 -3.5808597 -2.4575415 -0.6549421 10.561562 -11.185214 -11.284482 -10.645721 0.48492816 12.902626 -3.8494198 2.4136922 1.043438 7.967602 13.038029 12.293211 -1.2985796 -18.797722 -4.3905444 10.200295 -15.366777 20.903584 20.944288 -1.3500359 9.353474 16.821558 0.47089803 -18.126125 8.932036 20.39275 0.9573483 1.7788467 -2.7821245 24.035381 6.2463436 -3.3057628 -6.254184 2.203835 15.639197 21.78394 -16.957088 -0.819793 12.659628 -9.531005 1.1976506 8.417334 1.0564454 -25.886482 -0.38487145 -0.30233967 -0.33638874 17.385288 7.87382 11.028619 -8.994547 -15.18287 3.777982 -13.123695 -14.048205 7.662858 -15.293446 21.587519 6.460174 -10.838743 2.2388728 -1.031622 9.214164 8.231255 -4.340169 0.3920618 -6.120357 19.56386 14.719919 -7.166955 -12.038945 9.2403555 -1.93102 -12.589986 4.504804 9.835943 -3.0211408 -5.8287687 7.2238827 5.284198 7.9059453 16.715961 15.565382 2.6078331 -6.159884 -10.620038 2.7114146 7.1774445 2.0165346 -3.9589314 -5.7866755 -7.0360255 -8.644869 9.091846 11.530989 3.9556444 0.97321635 4.579601 0.08556674 10.921569 8.678964 3.904144 2.4961941 0.5566344 2.443851 6.2010827 4.2966666 -9.234498 1.8100477 6.2089334 -0.6299667 1.0413244 -6.380078 -10.6017 2.2525117 -20.70283 -5.3362947 2.1464787 -2.420904 -8.716099 0.8512751 1.5858763 10.771017 -6.906367 -4.8190317 5.1936336 -3.4313412 10.1497555 -0.39706737 -1.7654111 -0.8994417 8.371573 -7.1906924 -6.746934 -6.398596 11.119805 -5.0124207 2.076817 2.3432877 -5.0317054 5.655007 16.23441 9.852795 3.1880207 8.681184 -6.8428082 -0.7217742 11.787144 -10.923378 0.43070725 -4.3569264 6.6157246 -10.797898 -4.3380075 2.4918334 -4.096792 3.5366023 2.5423226 1.9801922 11.459018 -6.6174693 1.7831998 1.0281378 4.163004 11.633724 20.480001 4.107249 4.6607423 -2.5627465 -3.9429216 -2.801704 -10.132994 -5.3059025 -8.386409 4.13761 17.692312 -4.3819556 -1.0752434 -0.28934932 12.203684 -0.7128512 16.09972 0.60520864 18.39215 -14.399132 -0.5942886 -13.27316 -3.885487 0.5613103 12.243892 6.9351034	1,5-dihydrocoenzyme F420(4-) is tetraanion of 1,5-dihydrocoenzyme F420 arising from deprotonation of acidic OH groups from carboxylic acid and phosphate functions. It is a conjugate base of a 1,5-dihydrocoenzyme F420.
16210705	3.0092819 14.850439 8.18546 -15.815892 5.747597 -26.789045 -4.6178827 11.580538 -1.7202618 8.692778 10.25928 -22.575327 -7.0232563 -0.5615432 0.070005044 -10.118814 -1.2520976 3.8089159 -38.32948 7.522087 -17.795881 -20.20163 -8.342165 -31.457848 -12.568159 19.754263 3.2970853 19.26582 -10.503081 -16.151104 4.9594746 -11.685989 0.57646096 19.284918 27.140114 12.050666 -15.736413 36.67839 -4.584911 15.358983 -15.603762 -17.65982 -3.2968524 -2.81447 -21.960012 -0.3347507 -6.941676 13.496166 -2.1452641 31.766153 19.687506 5.973391 19.402178 11.200963 22.594355 -13.9089365 2.1400216 5.8847427 -1.3726766 -7.74445 -1.5568134 -29.241318 5.213408 29.78631 8.780663 -0.052444093 1.2926198 0.16834158 3.0502243 -9.991186 -0.91391754 0.14194569 -15.542849 16.53962 -4.7857804 -4.149133 -14.125698 20.311771 0.22284311 4.9582415 -21.438683 -10.578633 -2.2004602 16.419289 9.259692 -3.5013998 16.638298 9.369917 31.02642 -14.223439 4.979767 11.531446 10.158187 -1.0952926 2.745886 -5.2484193 8.685001 3.3308864 9.943982 14.551178 18.876253 10.582091 -20.893671 -2.158002 -8.694259 12.999143 2.4648483 8.092747 8.322474 21.11644 -15.243193 16.03891 -11.66086 -5.4938087 16.064081 -11.178406 -7.807781 12.042842 21.227964 26.010044 31.083744 12.241077 -26.918056 -3.7709045 12.064364 -43.835224 25.869898 28.574902 -7.5752883 17.834425 22.90505 -10.039243 -16.405367 21.248362 31.221714 -2.4924483 13.419926 2.7317536 38.7806 6.971756 -21.60296 2.4337583 5.592424 13.599362 40.96658 -35.623234 -16.926815 34.395557 -26.483421 5.2347426 15.502643 2.885782 -20.536427 9.759215 -11.883004 13.317994 26.923641 29.226486 44.84426 -4.55491 -33.439507 4.7106915 -18.75853 -16.476559 20.906622 2.1642523 36.043022 22.850155 -15.824559 15.547349 14.000887 27.620321 3.1724272 -2.7006245 -8.569265 -0.45829982 38.491272 21.43761 -29.601328 -30.80351 -7.003111 4.7430267 -18.047861 4.470518 16.490644 6.4544706 0.4251093 -6.2525105 14.667369 18.65065 10.274689 29.769428 -5.876033 3.670428 -0.5774232 9.491974 1.4166046 15.885403 12.416595 3.895699 -12.512818 -2.3184168 12.061922 17.626537 8.846238 -18.054186 -2.1154099 1.8972815 -0.48924118 7.508282 -5.0262866 -4.980215 4.042022 -21.18962 -5.12315 6.5414295 -17.655613 -2.0364587 21.695248 -14.203892 -9.316078 9.685632 -9.212064 16.72659 -39.62219 -4.0383587 -18.529272 2.4664137 -10.765418 20.521978 -0.9337976 5.391004 -9.873345 -6.80009 0.24045172 0.12471691 31.886333 2.08897 -19.984451 -1.581354 -4.7229376 -9.724383 6.9988356 -7.058373 16.725803 10.569152 5.827994 -12.670697 -9.888536 14.449174 14.764718 0.8587922 -7.227042 10.7188635 8.732414 0.3502629 11.861458 -27.685163 -20.3316 -4.867235 -2.203203 -16.700579 1.3082052 -9.391793 13.434989 -4.573136 7.619829 -9.975713 24.330622 -8.776525 -9.76427 -7.765824 1.0079411 4.606016 15.659881 35.18629 -10.195489 -14.994345 20.916096 -3.1210024 -8.692422 -5.7324405 -4.193814 -4.633564 28.347097 1.3979579 -2.9118993 -3.5778906 23.86812 14.972761 20.359987 0.9225293 27.855646 -2.798055 10.543989 -27.361872 9.237804 -3.8670483 16.316437 14.117117	1-O-[alpha-D-galactosyl-(1->2)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having an alpha-D-Gal-(1->2)alpha-DGal glycosyl group at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen.
1832	-3.5717971 2.0033689 -1.8615471 0.051614597 2.1456254 -3.3928432 -3.337212 1.4678757 -3.0309548 1.7474142 3.057692 -4.3675923 2.056552 7.7870708 5.157628 -0.62182176 2.5776029 0.8123126 -8.024102 4.412486 -2.7953782 -2.363207 0.3922152 -5.5127544 -0.51397914 0.9460979 -1.1223052 5.7574887 -1.4712089 -4.15207 0.28998995 0.2065309 0.8248592 3.899461 2.4388003 2.5637631 -0.9468827 5.2213683 -0.7775337 -0.75712764 -0.20877498 0.5332534 0.44402778 -4.3347673 0.02632004 -2.1935985 4.354854 -2.941339 1.7346154 3.036987 2.9096856 -2.2300854 3.7890728 1.8661115 -0.38213798 -1.6077387 -1.2282838 -4.01907 -3.330802 -1.9146171 -5.002493 0.9577818 -0.22917199 3.914502 -1.4773161 0.4336929 -1.9778135 -1.6928474 -0.2761281 0.43524504 -0.65592 1.4862832 -1.727844 1.2479392 -1.5348873 -0.4980459 -3.1560652 3.9522462 5.247788 5.9306245 0.68321633 -0.3650307 -0.056753457 0.5579283 0.14992149 0.69480896 2.4836912 -1.199601 4.5919056 -1.1736686 -1.5773882 0.23446596 -0.66992587 -0.44802058 0.97962 0.6372796 -0.7522016 0.40989733 -1.0673926 -0.455716 -1.9731925 -3.4575539 -3.1758165 -1.4074755 1.9812877 2.1478884 2.454837 -5.775205 -0.17603768 2.2133262 -2.4100697 -3.516146 -5.7220573 -2.8062127 4.615847 -2.9778175 3.528449 2.4530187 -0.17097886 4.865187 3.3639777 0.15160675 -3.222127 0.98902977 5.5944147 -7.659821 4.7249746 3.7869554 0.25729206 3.7869666 6.8910894 -1.4835341 -7.303467 2.5771854 6.0061703 2.791194 -0.85646063 -3.5128236 2.8394427 4.8742223 -5.5514007 0.512758 -0.9554908 1.7352483 5.625295 -4.621642 0.4198171 0.1273076 -5.844051 3.490915 4.8514314 -2.0982397 -9.592725 2.233241 -1.6198518 -1.3209833 3.4248507 -0.8170712 3.2870338 -6.135245 -1.9748541 1.4356916 -3.4481163 -3.0162907 4.539257 -3.29744 5.07135 5.3987055 -1.2558055 0.45104456 0.37457877 1.2553741 3.4032216 0.36862925 2.762245 -3.95322 2.5941863 1.6929498 -5.495118 -1.5146279 6.2566895 -0.6311645 -3.392058 -1.5497148 4.693698 -2.6399817 -5.2388973 3.8961022 -1.7916827 0.27557382 5.9529777 -0.37995684 0.0018135905 -0.038279742 -1.9219589 -0.842166 1.802165 -1.1007645 -0.8429294 0.001660645 2.7557113 -6.2025337 2.42445 -1.1256322 -0.15152206 0.2870082 -0.124192476 0.50929105 2.526543 2.2072449 -2.3058896 5.711229 2.9166236 -1.4632453 5.0502796 1.3037454 -2.1330733 4.0949326 -0.8551805 -2.0172713 0.6745733 -4.939196 -3.614615 -0.94280726 -5.645595 -0.95475405 3.0799713 -1.863556 1.412649 -2.7917757 1.5720892 4.772318 0.271893 -2.2337239 -1.0137718 1.635163 -1.2800431 -0.6561197 0.95506155 0.40886274 1.1942067 -2.3403885 -0.966357 -1.1035752 -1.2312229 -1.2401587 2.5062072 0.87665457 -2.0276108 2.6539156 1.5500284 1.881835 2.5876737 1.1651479 -3.8261876 -0.7309776 2.6357822 -5.8813095 1.2761704 -3.862179 0.5579623 -1.2568777 -4.246747 1.6488576 -3.844211 1.3018852 0.774701 0.18382762 1.3300067 3.4591413 0.22107543 -2.1679862 0.89666057 6.608744 7.8912582 -3.647738 1.6924481 2.8822134 1.2338915 -3.4873457 -5.919264 -6.03812 -5.6308656 4.442022 2.5747166 -3.1465814 4.8680897 -0.7662329 4.2486143 -0.30507982 1.606482 1.2567668 5.762653 -2.1825504 1.4734162 -3.4505024 1.2580161 1.7665108 2.8182511 2.9356246	5-methoxy-N,N-dimethyltryptamine is a tryptamine alkaloid that is N,N-dimethyltryptamine substituted by a methoxy group at position 5. It has a role as a hallucinogen and a plant metabolite. It is a tryptamine alkaloid, an aromatic ether and a tertiary amino compound. It derives from a bufotenin.
54690315	-0.9140073 2.969544 -1.9210963 -1.5541012 0.41793132 -5.0841637 -3.549193 2.4740186 -0.33390445 1.452434 2.146071 -4.482003 -0.08542682 2.5456884 1.8553476 -1.1229987 1.415733 -0.57606995 -5.528549 2.1143448 -2.3058991 -3.2036433 -0.10504132 -3.6803243 0.33790985 -0.30817834 -0.6370658 2.3622463 -1.6366111 -3.3728006 -0.9027041 -0.9139347 2.299197 2.8986814 0.57083 3.58935 0.078753375 1.8723212 0.83689326 1.1176226 -1.822985 1.5037477 0.34467494 -2.5323963 -0.9492366 0.3356679 3.0096045 -1.123345 -1.2617786 1.7918655 3.3931296 -0.35099286 1.1657203 2.3995163 -0.47824174 -0.44556996 -2.4722161 -3.1458182 -1.5427158 -0.9008565 0.050529875 -1.0910288 -0.5858554 -0.50983715 -1.9301875 1.4877717 1.3904026 2.2171297 -1.4596479 2.1247783 2.0729532 0.6338434 -1.7527024 -0.8824804 -1.8527844 -1.3628263 -3.0561507 2.5971098 4.5516305 4.0158978 0.90005785 -3.5739503 -0.16352846 0.5959078 0.20155457 -1.0026761 -1.2229308 0.9538662 2.8723433 -1.0968553 -1.0481774 -2.364021 -0.46648553 0.4084452 0.09702115 0.3717715 1.7741073 -1.6365201 -3.934016 0.09064419 -0.74918664 -2.456117 -3.1948445 -1.1065229 2.063529 -0.51780176 0.3580028 -1.6495222 1.3274395 0.012790546 -1.7898196 -1.0058105 -1.5150964 -1.1250201 4.1438794 -0.78548926 2.046536 0.32167357 1.3861594 3.6579542 1.9582002 -1.6991308 -3.2045684 -1.3903025 3.019239 -1.667806 3.2780535 3.2556477 -0.61070246 0.41458964 2.4775054 1.1912231 -3.9989073 1.2603153 3.9660053 2.2739484 -0.69709355 -2.5425272 3.0743191 3.1899333 -0.18814118 -1.0159376 -1.4932474 1.4007918 5.2423606 -3.8032916 -1.6307867 2.052314 -2.6902597 0.873291 4.2513046 -2.1402438 -5.70568 0.08456649 -0.7644073 0.77648664 3.829892 0.03174627 0.45041144 -3.1862676 -0.9451142 -1.3102472 -1.2603801 -0.5560477 4.008742 -3.3249087 5.6208034 1.9790765 -2.3491209 -1.6399117 0.21792474 -0.77334344 4.1027827 -1.3184057 1.7010573 -0.59656644 3.479266 1.1926079 -0.4594526 0.09662469 2.920131 -1.8295417 -3.8753345 -2.1348224 1.595452 0.06263481 -3.480644 0.8684231 0.64093566 0.33680317 3.730162 -0.42526183 0.39464775 0.627463 -4.2415595 -0.6973915 1.8921973 -1.0476936 -0.66395664 -1.73332 -1.4799609 -4.0815206 0.20938434 2.2183805 -0.28847855 0.40833703 1.8580681 -1.9373486 4.1078353 2.124271 -1.468499 4.210551 0.73762494 0.8000553 3.739507 0.024650007 -1.2868186 1.6443621 0.8804834 -1.9462137 0.47929722 -3.8385553 -4.5773706 0.22740187 -3.8695264 -0.05380585 2.440242 -1.3306499 0.71869504 -2.5998647 1.1315495 5.514855 -0.060236797 -0.6484796 -1.2812717 0.26374108 -0.6375778 -0.43296242 1.511862 -0.5765973 0.72254616 -2.4949536 -1.9438559 1.5328423 -0.46414322 -3.2239332 2.4755702 0.6378848 -1.2022235 1.0248606 2.0812483 2.1297367 1.445101 0.49571162 -2.1006193 0.24666749 1.9035488 -2.6732922 1.2926426 -3.8149693 0.1886408 -2.2752647 -2.1695359 2.0701556 -2.8831346 -0.9014982 0.18251231 1.1772472 0.10968203 1.6367363 1.2552344 0.94632953 1.7288718 4.9842777 4.6683054 -1.7937894 2.4282727 1.7066307 -0.19999593 -0.25660804 -2.723675 -3.0158627 -0.39219174 2.7054589 1.9910383 -3.1148527 1.9646312 -0.1541791 1.2440968 -0.34114778 2.4147072 -0.22783467 2.5752635 -1.8459215 1.0592105 -2.8061852 1.5309973 0.3267527 1.080469 2.3671923	4-aminosalicylate(1-) is an aminobenzoate that is the conjugate base of 4-aminosalicylic acid, obtained by deprotonation of the carboxy group. Major miscrospecies at pH 7.3. It is a hydroxybenzoate and an aminobenzoate. It derives from a salicylate. It is a conjugate base of a 4-aminosalicylic acid.
445638	1.9169602 3.1167164 0.76012546 -4.9428086 0.38277322 -2.9736185 -2.254574 3.7717557 -4.7414656 3.528362 4.345762 -5.7437663 2.0522428 -1.4210894 -0.7204124 -3.47772 0.98644453 4.196201 -7.0109925 -0.07949014 -2.5427465 -2.3413105 0.47354358 -9.283932 -1.9503063 5.0446696 0.69690245 7.075661 -4.3881454 -4.746209 0.027897507 -3.519857 -0.32816896 4.9445877 5.89989 5.022384 -2.8540306 9.5934515 -1.0789961 5.5823956 -1.0239679 -6.0403867 -0.38175198 -1.6510675 -7.5676494 1.1783552 -1.3930773 2.149039 -0.88425225 4.114732 4.8240323 3.1306252 4.8188877 5.038665 2.3738525 -5.012521 0.3764045 -0.9333761 0.96638256 -2.9875062 -0.5243001 -7.8525147 0.39656705 9.581491 3.6170855 0.62313455 -0.049060814 -1.0364194 3.2189045 -2.9385502 1.2267139 -1.1170124 -3.6241088 3.2370157 -1.2657208 0.39051324 -1.0553699 4.7035933 1.976829 0.84837687 -4.2731943 -1.1563699 0.75332123 6.2217455 1.2804639 -0.528722 0.75140876 1.6911885 8.258736 -5.1221557 1.6880548 4.712847 5.231786 -0.9078845 0.15743425 -0.9030181 0.63518304 -0.16485964 3.429138 4.3345914 3.206831 2.4796958 -4.1874123 -0.85305727 -6.2145 4.525662 0.44508225 0.81488174 3.0338438 6.103683 -3.3818142 3.7252908 -7.0002937 -2.3036768 -0.4679924 -0.25390688 -1.6230156 3.9099827 4.1858025 7.3994217 8.510131 2.3424764 -2.385778 -0.31540197 3.3969443 -11.298499 5.119909 8.208334 -0.6961608 5.2679896 8.265698 -5.3981533 -3.1488328 2.349076 5.2661953 -2.308976 3.061054 1.8877039 10.513933 0.9508989 -4.584387 1.1181202 0.63052166 3.8316362 7.4436016 -11.807831 -4.2475653 7.416739 -6.541621 0.82017946 0.8435193 -1.0437202 -6.5905905 2.4263074 -2.9870694 2.2421088 3.7069883 7.3407736 11.145486 -1.171157 -8.711118 2.6527197 -3.3769367 -5.0708265 5.627222 0.2106741 3.951395 7.4186115 -3.6913314 5.1646194 2.8029616 5.9833193 -0.3888215 1.6688731 -1.6586757 0.21401578 9.91052 3.494061 -8.092622 -7.858529 1.2111046 0.7949156 -3.692951 1.1650627 6.029904 3.576837 -2.6034074 -0.108372614 3.490451 6.325594 1.9344068 9.345396 -1.4095746 -1.114261 0.05144162 2.0761068 2.4738872 4.792418 4.40841 1.2457346 -4.4262033 0.17887509 2.2644086 2.3996356 0.618822 -5.394161 0.9127385 -0.5912692 1.0525904 0.23946038 -3.1896522 0.9778371 4.2073245 -7.6407547 2.5051606 -2.4614692 -4.3345213 -2.9644623 6.525737 -2.9037905 -2.8860803 5.8930817 -4.6724033 4.3271074 -13.208621 2.357956 -4.120406 0.58979666 -4.612002 4.7720113 1.0401875 1.1010003 -3.4008632 -3.498663 0.6658456 0.6492643 8.107674 -0.55222094 -3.972422 -0.95659596 -1.5368425 -1.8555969 1.793566 -1.0673825 1.4459511 2.0292532 1.4219553 -1.3017377 -3.7116876 6.3390684 5.5717416 -0.9091621 -1.6018203 1.7917483 1.6366371 -2.8249645 6.092605 -4.714649 -5.4638367 -4.0521493 1.7249644 -4.64913 -1.8544695 -2.8602977 2.9453995 0.7857114 1.986423 -4.9395843 5.7284827 -2.4656842 -4.1137524 -2.590754 1.5742066 2.4745653 -0.51406276 8.362392 -2.8620071 -1.7478058 4.675734 -3.811376 -5.161911 1.1924939 -1.5447823 -1.7075456 5.929297 3.4363906 1.1528819 -1.6520307 5.390245 4.9851704 6.178736 1.2062498 4.277083 -0.4909597 2.500869 -4.2734175 4.0331087 0.13221416 3.023169 3.645245	Palmitoleic acid is a hexadec-9-enoic acid in which the double bond at position C-9 has cis configuration. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia galeata metabolite, a human blood serum metabolite, an algal metabolite and an Escherichia coli metabolite. It is a conjugate acid of a palmitoleate.
4645224	-0.765171 3.3779912 -0.91030645 -2.4122372 -0.960582 -4.613975 -2.5552776 3.0114052 -0.53899187 0.7815755 1.5188142 -2.214257 -0.39608538 1.16158 1.2287399 -1.6799885 0.9056937 0.16062276 -3.7046409 2.777914 -2.8119123 -2.6055775 -0.48205414 -4.863054 0.8055637 -1.1893444 0.24334097 2.1574824 -1.2476852 -3.8776388 -1.610277 -2.5759635 1.4006823 2.4803898 0.5457767 3.7134178 2.0214767 1.9715225 0.20698541 3.0600967 -3.0901086 2.3546531 1.878364 -1.847608 -2.1095846 0.034561314 2.6323295 -0.9469036 -2.417638 1.2887696 5.4202495 0.14171997 1.1830995 3.0822873 -0.027486727 -1.2224127 -1.0935256 -3.1912825 -2.0938306 0.36569858 0.37058365 -0.62882495 -0.86205065 0.7812186 -2.0376368 2.7662842 0.47471648 0.9693388 -0.5727209 1.5335481 1.0347513 2.2063527 -2.4651082 -1.0079854 -2.4290168 -0.92082584 -3.3821597 1.2770505 2.6440713 3.7676415 0.18927272 -3.3574066 0.7127485 0.5378129 -0.6019441 -1.5240358 -1.3407567 0.47465584 1.8711281 0.23704512 -0.9639219 -2.1962566 -0.3339233 2.325176 -0.5599395 0.45561922 1.5477042 -1.3247375 -4.567586 -0.86596394 -0.8259903 -1.9655663 -2.9295723 -1.8370761 1.4133111 -0.40032446 -0.89441097 -2.92843 0.42342424 0.46862605 -0.08585628 -2.147708 -2.5839212 -1.0108252 3.0382671 -1.0430093 2.6383903 1.0616958 1.2531525 2.8685243 1.3680973 -1.8061588 -2.7498236 -1.5316086 3.0850809 -2.1937435 3.4060853 3.0150597 0.45235717 -0.40620157 3.4117622 1.262958 -4.982792 2.2675948 3.0408688 2.166294 -0.7610272 -3.1214283 2.6537135 3.028443 -0.14475271 -0.94194174 -1.6037127 1.7935052 5.6370635 -4.218591 -0.6558534 1.4355149 -1.5584545 1.1600538 3.329322 -2.6241295 -5.4539304 0.20952912 0.7582036 -0.21375419 3.101798 -0.98516196 0.77899295 -3.3568778 -2.197255 -0.64929456 -1.5446362 -0.5121953 2.1138322 -3.9103491 6.0448265 1.7747638 -3.7710671 -1.0214075 0.20485716 -1.0544796 3.9687738 -0.09393345 2.0004144 -1.1703928 3.0459394 1.9626222 -1.4638088 -1.078021 4.999306 -0.8577161 -3.737005 0.064918414 1.0562267 -0.46130186 -4.595067 1.4303652 -0.63454723 0.6935635 4.149218 -0.22806334 0.25081226 -0.7636347 -4.260638 -1.362001 2.2787805 0.45875823 -0.84340775 -1.3512908 -2.6712186 -3.7593703 -0.15942098 3.657349 -0.5987347 0.049615454 2.912664 -1.4716527 4.0606847 3.0795562 -1.1069236 2.8086228 0.6514696 0.64849365 4.598027 -0.23438178 -3.580734 -0.6020458 1.3937424 -1.7330999 0.76788896 -1.486109 -4.721083 -0.18583336 -4.9908295 0.094720945 2.2454789 0.45309034 -0.5850574 -1.6332633 0.8210616 5.373914 -1.0056747 -1.0004805 -0.44426215 0.09902948 -0.49418762 -1.042649 0.034280255 -0.04869689 0.44288343 -1.8783368 -2.109379 0.8989845 -0.22683354 -3.6579762 2.531714 1.5174906 -2.8881085 0.81730247 3.1863375 2.6850853 0.9897219 -0.81632125 -2.486125 0.30022737 2.7110016 -2.7085328 1.7585542 -3.5692859 -0.5482205 -1.720631 -2.5824335 0.3466754 -3.396731 -1.2095736 -0.43655527 0.9887142 1.2171994 1.026024 1.8147525 0.41765857 2.7929034 6.3304243 4.361401 -2.4356894 1.9604254 1.6403538 -1.5489864 -0.6695491 -3.2966435 -2.5933416 -1.4610456 1.9581258 1.6869769 -1.7231859 2.5756056 -0.85185283 1.2664748 -0.6843125 3.883275 0.051101692 2.8705974 -1.7750096 0.5819022 -3.0026817 0.98029345 -0.18952817 1.5471746 3.5935693	Phthalate(1-) is a phthalate that is the conjugate base of phthalic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phthalic acid. It is a conjugate acid of a phthalate(2-).
54758554	5.552225 20.35427 3.9005914 -5.311457 6.1068745 -24.384315 -2.9641578 13.650632 5.4591007 12.975865 16.051268 -12.958674 0.40718883 10.013047 7.2019587 -7.62681 8.663838 -2.016828 -33.522594 16.198235 -18.989506 -17.157965 -19.546808 -15.740896 -17.114378 6.4830856 4.8450704 18.469294 -7.1125913 -14.813656 -0.95198727 0.99383104 3.7545474 16.883184 20.500105 7.2348394 4.2026443 16.79305 1.9856664 1.9248534 -11.181393 2.2845411 -5.1071653 -6.9533415 -17.96591 -0.074312605 8.213386 -1.0097201 -2.3764665 8.815667 19.750307 -1.5072644 10.888745 10.789368 18.017923 -4.117735 1.8456738 -0.05873476 -8.038069 -13.166818 3.8202202 -10.509572 11.593507 16.75114 -7.2063994 -0.5103078 5.5558634 2.5930583 4.5976315 3.0241508 1.3252833 8.52078 -21.559261 8.174258 -1.1265317 2.8812265 -19.693851 8.845434 5.605677 7.1485853 -8.416574 -8.343393 -0.9417405 9.597072 1.9311624 -3.1421778 9.789188 5.3908277 15.054867 -10.005863 -5.3782377 -2.4571338 7.232433 4.702766 -6.538519 -1.1652883 13.961776 -3.6740496 4.9822 2.4599571 10.093541 8.361741 -10.7840805 -1.4719387 0.5604704 -2.7070696 1.9227132 -0.3554321 6.379306 21.349283 -17.162952 -5.24666 -12.303451 -3.5522778 12.959901 -3.4558165 -3.6664367 2.6213326 12.918705 13.06918 15.5709 -1.6902813 -22.74438 -0.4787693 11.513955 -20.968279 29.118399 13.947246 -5.005072 20.309336 11.920783 1.0117719 -18.544006 20.234509 25.894993 0.48306352 7.132369 -0.50651646 26.049625 17.771833 -0.12600982 -4.96971 4.861333 16.480371 26.882317 -21.853783 -7.49436 25.92226 -23.251154 3.7189388 15.190382 0.15577596 -23.123983 4.4355903 -7.1252465 4.5795045 17.32403 19.790194 22.81441 -13.45081 -14.041521 1.4328065 -21.211382 -8.985275 8.332622 -11.689883 30.443007 12.569606 -15.43621 -3.1018262 5.6285243 11.50831 12.030846 -5.7596245 1.5978504 -6.3043504 23.797003 8.626079 -0.7585813 -2.6331687 2.1012914 -3.8182383 -6.6979127 -2.0399113 14.917729 1.6160631 -3.1767204 -4.9416327 1.5215077 -2.6319025 16.396322 10.303268 4.7263274 -5.8164577 -3.8273823 8.371124 3.4483163 -5.4141717 -1.7794492 -2.1636245 -6.5871353 -10.403829 12.232564 15.910868 1.4599274 3.7187314 2.513964 -4.552075 12.435306 12.1736 4.296392 5.5982003 0.89661133 4.544155 2.9288003 12.901219 -5.4968104 9.080892 11.353862 -0.23338288 -3.0570943 -8.890299 -8.02089 8.037739 -15.42252 -9.183085 -5.1872077 1.2263383 2.6618073 -2.2617877 0.41110694 13.4634905 -6.4227266 -5.264107 -1.4651649 1.5459605 15.813929 -4.2269955 -3.264968 -5.5649095 6.3583226 0.09695281 -1.5057741 -5.4500203 10.6796665 -2.3918014 1.7723202 -9.0599 -4.044621 -1.520872 13.437925 8.119663 6.170317 1.0258212 -2.897502 8.296058 5.0113645 -20.69521 -4.8065495 -2.8710704 -3.2163682 -8.688192 -6.5938187 -2.8725398 5.174385 -3.2274997 11.210338 3.741225 9.146271 -5.913193 0.26953286 5.403594 13.77948 -1.2646245 21.637632 4.16061 -2.5037231 -11.6930065 -0.93683136 1.4952333 1.1759155 -5.8247337 -8.680947 2.338057 11.4251995 -9.788296 -0.098961234 -5.880207 8.658067 -4.830233 14.04578 -4.8330736 13.995718 -6.200633 2.126339 -16.105316 -3.2077003 8.947696 6.7986817 6.020793	3-(methylthio)acryloyl-CoA is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(methylthio)acrylic acid. It is a conjugate acid of a 3-(methylthio)acryloyl-CoA(4-).
52940209	2.0913029 5.2292027 1.9884801 -5.8500304 -1.4081303 -5.6732116 -3.7341316 4.4964657 -5.6701293 4.29485 6.182913 -8.0485735 1.1087725 -0.51077104 -1.1893939 -3.9217732 -0.5505866 2.8839223 -9.042333 0.9038007 -6.07722 -4.7052674 -1.0803238 -10.532375 -3.079298 6.8812447 2.1629436 7.7820134 -4.828618 -7.141551 -0.50744843 -6.033735 -1.720877 5.8756294 7.451166 5.5931206 -2.9944806 10.201795 -2.995401 7.2063127 -2.2481294 -7.233373 -0.40197432 -1.7961733 -8.387358 1.7823986 -1.4548731 2.923925 -1.9217058 5.605932 7.0012836 3.1640468 5.776429 5.9588685 4.175349 -4.4064994 2.5814176 -0.3381102 -0.45150858 -3.1109946 -0.59367734 -9.308107 1.6656219 10.086793 3.3274627 0.2607501 1.7399246 -1.2098674 2.2411938 -3.2537394 2.0015125 0.7397227 -5.1069403 2.8613513 -3.2060385 1.2125136 -2.0237405 4.838195 1.7881678 1.1795739 -5.3285117 -2.7687662 1.1827859 6.018374 2.4942648 -2.361983 2.4486773 3.2820544 9.226607 -4.006228 1.4865587 3.2068188 4.337501 -0.8710738 0.47840133 2.0553575 0.474063 0.57802504 1.8178586 4.1596413 4.7337313 2.393148 -5.3337 -2.974345 -6.0947886 2.6374352 -0.911193 2.3275127 2.7129924 6.3990393 -4.3071084 1.5086362 -8.582376 -2.349613 1.3028257 -0.5917311 -2.6265879 3.7224643 5.5438037 8.15715 9.780006 2.6512246 -4.246869 0.039235294 3.1130013 -10.912825 6.427764 10.716532 -1.7466866 5.3089166 9.592854 -4.3404303 -4.330761 2.830794 6.5083556 -3.1282296 2.2483618 1.2080874 12.932781 -0.22512612 -4.7832065 0.33512563 0.9783418 5.6798334 8.991988 -12.791407 -2.7025368 7.3742785 -5.625755 1.2235023 0.48597854 -0.5294407 -9.160144 2.4204187 -1.9459481 1.8559864 4.4829655 8.171532 11.804793 -1.2201349 -9.543981 3.3099215 -3.0291471 -6.6988215 5.944696 -0.010887496 4.861366 6.1849856 -3.3679385 6.771696 1.8232213 8.394802 -0.49733844 0.65637994 -2.335371 0.48240405 11.396025 6.000629 -7.7089853 -10.643154 1.2301745 0.8253225 -5.495698 2.3695998 6.431386 2.3980064 -2.2876918 0.4675516 4.9995255 7.8426623 2.7968755 10.99075 -1.8211664 -1.7697433 0.22378841 3.1417203 2.4423375 5.2883077 3.1460915 0.2019148 -3.8530033 1.0769043 3.6248128 2.5166528 2.8256621 -5.3614187 0.012786011 -0.7156798 1.8486221 0.29278016 -1.2707993 -0.30081084 4.0700665 -6.131041 1.5238968 -0.92365897 -4.9751945 -3.0488753 6.877179 -3.43589 -2.566343 4.914126 -3.7325647 4.609065 -14.625893 1.6836185 -4.50539 0.7880294 -6.312712 5.866186 1.1893193 1.4820514 -3.8343341 -3.5209184 3.4608917 -1.5190213 9.027636 -1.13759 -4.7075205 -1.6374462 -0.6820018 -2.1757774 2.0201907 -2.901566 4.7009397 2.771216 -0.39616546 -1.1729149 -3.9065852 6.5965576 7.2694383 0.62560844 -0.9062915 4.184223 1.2357023 -3.230084 6.7166247 -4.6610484 -6.0137243 -3.181041 3.681804 -5.034994 -1.1743176 -3.319356 3.0837865 2.450263 2.5865104 -4.4046426 7.6998754 -3.6548688 -2.8914824 -2.3539438 0.296849 2.3374848 2.5931573 9.440235 -1.8806539 -2.6756895 4.578009 -3.2975557 -5.3879404 1.8933026 -2.0743499 -1.1438788 8.783898 3.5322464 0.08192599 -1.3531286 6.912775 4.8377633 7.6511006 2.0336869 6.4548864 -3.2871764 1.4727579 -6.3112965 2.0375595 0.9703671 3.6985486 4.1441684	12,13-DiHOME(1-) is a monounsaturated fatty acid anion that is the conjugate base of 12,13-DiHOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a 12,13-DiHOME.
92043310	-1.2084064 1.0056866 -1.1877413 -1.525039 -1.743049 -3.8923283 1.2968836 2.6617017 -1.8687744 2.1985548 -0.18793337 -3.7096977 -0.08881248 -2.4564605 -0.1846469 -2.7776537 2.3851101 -1.0713836 -4.7092257 3.0165055 -1.5674587 -2.9901567 -1.2139052 -5.471991 0.14624974 2.6425858 0.6323038 3.0880313 -1.3132716 -5.88253 -2.2302 -0.14531489 0.23874526 4.0972943 0.75707525 3.6360881 -1.0931664 8.118281 1.2984052 5.253959 -4.0059757 0.4608706 -1.6006482 -2.191879 -3.2663326 2.9190373 0.3801611 -1.1161332 -1.7883352 2.2573948 2.4905367 -0.16170296 1.2015995 4.449644 2.6775446 0.817887 1.6957878 -0.2220628 -0.04016836 -1.6263113 0.5832918 -3.3407128 2.3882525 4.508526 -2.7130327 1.1373153 2.1659226 0.7020182 1.3979267 0.29238844 2.7594397 0.9793991 -4.600074 1.4968281 -1.8374798 -2.140824 -1.1942669 0.71843195 3.11859 1.9088696 -1.7171302 -3.695016 -2.1611068 2.4309573 2.6762607 -2.6611805 -0.7444479 5.1375666 1.8097849 -0.51853824 -1.2029672 1.5890938 0.256434 2.1033788 -1.4476603 0.9228829 -0.027848959 -3.1635845 1.1652675 -0.2621718 1.5137501 -2.7275538 -3.7349858 -2.579349 -3.2883224 0.22260839 -1.8216847 0.21937269 -0.40908608 3.2989798 -2.4021046 1.5490134 -4.419381 -1.8475305 0.34887633 -0.75435466 0.6848998 4.0634317 -1.3946656 4.0356293 2.1580122 0.7113672 -2.4541726 -2.051015 0.2321006 -3.9101644 4.0144205 3.6426976 -2.3880281 2.3011596 4.1341906 -1.5643222 -4.525439 2.810505 4.94984 1.3410162 0.072188035 0.21435949 9.819838 0.85459244 -3.5225654 -0.1304102 -0.69099545 2.1525464 4.113386 -6.533067 -1.9185104 3.1204128 -1.2125216 1.6306211 1.5500183 -2.2265458 -4.956926 0.8311953 -1.0969687 1.3179388 5.922701 2.9581406 5.2451 -0.43509158 -6.9197326 0.13391097 -2.6504648 -1.9252877 0.5948586 -3.2873597 7.0280323 4.371628 -2.3275373 2.508023 1.6348602 0.27462903 4.3370976 1.9576559 0.32371402 -0.30140477 8.07349 4.5371795 -4.7602777 -1.4833573 2.479906 -2.906579 -5.5762157 0.9677503 3.1447616 2.0827258 -4.5144773 2.8860831 0.6737465 1.3379982 5.420824 3.2168322 1.2731085 0.23317382 -1.2773428 1.4314783 4.7063932 2.5217087 1.667601 -0.7079608 -4.8198495 -0.63762736 0.2765663 3.8128443 -0.47420916 -2.7625124 3.107496 1.4521778 -0.111622624 3.2035635 0.20841481 3.5007277 2.1171558 -2.4532752 5.9878836 -1.7737646 -3.9712284 -1.3434443 4.033924 0.1068261 -1.7491534 2.8329895 -3.4953427 4.8020654 -5.2380733 -0.61691326 0.45747057 3.9237018 -1.0123807 -0.6414931 2.879084 1.7945657 -4.1314874 -2.2150538 0.8360008 2.8973207 2.1973295 0.26796865 -3.5563805 -0.18122134 1.9748334 1.1492075 -2.8788207 1.5410718 0.34484726 -5.0988874 0.94038445 0.607335 -3.6089985 -0.90432155 5.8199553 -0.31511116 -0.8779595 1.5794185 -1.1587745 -1.3658068 4.461329 -1.8657764 0.41743776 -2.6861558 2.0695825 -5.014343 1.6087825 -0.12817895 -0.18467331 2.0551066 3.1479447 -2.416875 1.9922795 -1.8167497 -2.1750386 2.2043304 5.7241964 3.7602372 3.9795165 1.2547655 -4.2197857 -1.5905496 -2.805293 -2.1947489 -4.346013 0.1540122 2.2710588 -2.5855904 0.8473152 -1.5869817 2.715058 -0.13879402 2.4145124 -1.3004066 5.1783605 -3.3011513 3.5361216 -1.5622047 -0.095381126 -4.7368536 0.93607664 0.92857987 7.3370376 3.0016766	Iron(III) nitrilotriacetate is an iron chelate resulting from the combination of equimolar amounts of iron(3+) and nitrilotriacetate(3-). It has a role as a carcinogenic agent and a mutagen. It contains a nitrilotriacetate(3-) and an iron(3+).
11966191	7.680433 21.91699 1.8568404 -5.1332045 5.249706 -23.89348 -4.850016 14.400086 6.451629 14.037762 14.785034 -13.3424425 -0.68594986 13.354246 6.720432 -6.9735 10.992198 -1.5541514 -32.234188 16.920109 -20.136175 -18.3366 -21.66639 -14.681361 -16.575958 5.6181345 4.1683455 18.96706 -6.5957985 -14.094207 -0.19397286 1.2026001 4.8486586 16.987698 19.955494 6.8657 5.0574102 16.455652 -0.07444222 2.4451144 -13.5154705 3.9058044 -1.2457402 -7.179883 -16.828568 -0.8040072 9.446413 -2.063845 -3.5551896 9.034646 20.940836 -1.9653133 11.209203 10.28281 16.760555 -1.8772805 2.1066267 -0.53968674 -8.939546 -12.293518 5.5897784 -10.716643 9.380852 15.62835 -6.9583077 -0.52218753 5.429751 4.162415 3.974233 5.0261254 0.94506603 9.299992 -19.508986 6.9996166 1.032415 1.1190453 -17.939621 10.662093 7.401181 8.1361 -8.366853 -10.824793 -0.616604 9.9131975 2.9169192 -4.249917 11.373252 4.142894 18.362768 -11.765254 -4.736516 -3.5745406 5.092912 5.75029 -7.205207 1.408692 13.712807 -3.6067364 2.880494 1.8930073 8.827596 4.5448465 -13.426881 -2.13627 2.8534267 -3.4044173 -0.24124172 -2.1792612 5.3498583 21.262503 -18.214224 -5.093531 -9.968797 -2.0025883 15.56914 -4.4073057 -2.0840158 0.28300387 13.88926 14.073019 15.20906 -1.8158594 -25.705 -1.529489 12.996954 -21.338305 30.000195 13.648941 -4.23268 21.823944 12.956792 3.7419746 -20.636482 19.969097 29.662884 2.258448 8.325576 0.7725701 25.835043 19.86977 -1.027756 -6.055158 4.5699244 18.125881 25.938705 -20.677734 -8.035485 25.558565 -23.361317 4.3815675 15.761685 -0.76407826 -24.638319 3.8771253 -7.594854 3.911768 20.579227 19.194447 21.447784 -13.775597 -13.170489 1.000835 -24.34376 -9.523078 6.300303 -13.0325985 30.768219 10.877512 -15.781885 -5.3748527 4.6955214 9.696768 13.878685 -6.6980057 1.646631 -6.4579487 20.819006 9.758539 -0.65091836 -0.09070057 2.7518322 -2.7894902 -7.8801203 -1.9277414 15.694187 0.009671236 -2.3653865 -3.7265425 0.6353635 -2.8425255 17.0381 10.237039 6.270307 -5.6124306 -6.629576 7.7929955 4.001383 -5.3649178 -3.8510277 -2.1245582 -5.7533712 -12.837312 13.119424 17.76791 2.5666733 6.229346 3.6167662 -4.232079 12.352294 15.508915 5.828246 5.440054 -0.8557383 5.478823 3.0924592 12.846354 -5.5289993 7.745246 10.214677 -1.0267748 -1.3182714 -11.2085905 -8.414305 6.9923224 -14.284441 -12.538548 -4.1100917 1.4091781 2.2658849 -3.9880023 -1.042499 12.035371 -4.679481 -5.550527 -0.894673 3.3812325 15.857562 -3.649343 -1.5593758 -7.0484986 4.7199173 -1.8954023 -4.5539794 -4.4181004 9.525415 -3.696719 3.1360319 -7.352033 -3.7258592 -3.4467566 14.380211 9.881364 6.4008875 0.1787203 -4.041413 9.878439 5.8302965 -21.709982 -3.076855 -3.1485143 -6.6132975 -8.471727 -6.9548135 -1.2305689 2.1690617 -5.7807083 8.870946 3.6192918 8.723985 -4.665835 1.7944671 7.092277 12.176467 0.7428733 22.80129 1.7646878 -2.6310575 -12.604726 -2.2050872 0.9307311 -1.135311 -8.228376 -8.81893 1.9217873 11.805175 -13.839997 -1.4133353 -6.18061 9.530615 -5.359599 13.224619 -5.0080986 16.590935 -4.5298586 1.269626 -18.95118 -1.4885707 6.9313293 5.199413 8.3672	6-oxocyclohex-1-ene-1-carbonyl-CoA is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-oxocyclohex-1-ene-1-carboxylic acid. It derives from a coenzyme A. It is a conjugate acid of a 6-oxocyclohex-1-ene-1-carbonyl-CoA(4-).
3032806	-3.5500846 5.877705 1.5326327 -0.2101902 -0.12625764 -21.644974 1.9678258 -0.0063894093 10.746293 4.6525216 1.0492588 -5.160242 -8.726047 4.797921 5.7276473 -3.572437 3.9012504 -7.8583837 -21.370823 11.526236 -7.5739527 -14.055137 -9.237862 -6.0475764 -6.873537 0.80514574 2.4050472 6.2837873 -1.4764496 -4.305058 0.39836237 -1.1321275 2.891314 10.451296 13.506488 2.805371 -5.106824 9.653113 2.1828363 0.44499218 -9.252594 5.1254396 -0.084268585 2.1891823 -4.334871 -0.5581252 0.7472616 4.522122 -2.9799912 19.535522 6.650305 -1.053465 10.516667 3.7853248 12.594521 2.5161245 -5.656371 9.464212 -3.7848182 -3.2327328 5.7381463 -6.714891 1.0741744 5.1739798 -9.1019 1.6230805 5.168642 4.2495346 0.74056435 -5.0269413 2.3384366 3.4637055 -9.22897 2.4850833 -1.2643752 -8.190119 -17.287432 11.125487 2.208934 5.325644 -7.6611304 -8.375204 -4.996482 4.329444 5.2777133 -3.755081 4.070535 3.7687798 7.754445 -1.9810923 -1.2190042 -0.547033 -2.8944852 5.940773 -1.8441164 -4.0278463 10.211607 0.53478706 -0.90145046 -2.851692 5.854778 -0.91008985 -13.537481 0.0957038 8.25808 2.9444544 -4.1179385 -1.007365 1.5690637 4.4535136 -10.281356 4.9059787 3.232145 -2.2035158 11.73874 -8.389344 -2.3390918 7.092807 8.00246 10.221357 8.722346 3.0000226 -10.247535 -6.9118853 7.859389 -15.788581 16.632751 6.817263 -11.207171 7.6804266 0.9301445 3.562733 -10.950792 16.063005 18.287983 3.488593 6.0920005 -3.6506956 15.645586 12.159765 -7.9158497 -1.2109399 2.9074454 3.7510872 21.495043 -8.097537 -8.061574 14.666855 -10.115424 1.1799321 8.378713 1.0126779 -5.662265 1.4582491 1.1524448 5.2959146 17.16666 7.112073 17.54622 -3.7724273 -17.273 1.0482888 -9.145626 1.1163474 4.2351904 -3.6205294 25.853426 6.793977 -12.54236 -1.4158927 9.136967 10.642232 8.72681 -0.79026026 -3.1416895 1.0672995 14.3374605 14.151774 -3.7058625 -2.2092998 -8.509597 4.3326306 -10.657295 0.8282327 1.9200622 -1.0788007 1.6098847 -6.3085327 4.1568646 -0.26747635 8.295868 5.885268 5.029253 6.730904 0.46858227 4.2613196 5.2017975 1.7053039 1.2143149 0.8804814 -1.8999217 -4.143916 6.908053 13.725338 4.316332 0.9858601 -0.27170515 1.9832016 1.2182347 8.951922 0.3229897 -2.150531 -6.8826447 -2.7440596 -1.7638699 7.5744553 -2.780863 -2.2598312 3.3253744 -5.025356 -3.578997 -0.49991247 -4.0428987 9.23576 -3.8025277 -9.7116165 -7.687535 5.8810678 3.8870907 5.4243803 0.295398 5.4450717 1.518163 2.099831 -1.8313192 1.8398662 9.877632 -0.6397127 -13.963418 -5.7415304 -2.6857247 -1.1806312 -1.47283 -0.9481845 5.315738 1.1043986 4.1687727 -6.823762 -4.0827484 -3.0955346 3.7026956 4.0460687 -5.4942126 5.32768 3.4167147 6.9944944 1.3955597 -13.383872 -4.1472507 3.476451 -5.3149514 -6.180376 2.8046637 -0.30271557 0.35616887 -5.089259 5.877535 5.956716 8.639803 -0.8179491 0.7505236 -0.32182282 1.6590253 4.525763 14.644195 10.989996 -1.9208443 -6.7043233 7.0500975 4.6514473 -2.4108224 -2.123334 2.945088 2.224509 10.892852 -9.930517 -2.9634254 -3.0886226 12.438228 3.5432482 8.592163 -8.636304 16.727663 -2.9073813 2.102253 -14.638157 -2.8349323 -4.4463344 9.979113 3.8178024	Dermatan sulfate is any of a group of glycosaminoglycans with repeating units consisting of variously sulfated beta1->4-linked L-iduronyl-(alpha1->3)-N-acetyl-D-galactosamine units. It has a role as a hematologic agent and an anticoagulant. It is a sulfated glycosaminoglycan and a mucopolysaccharide. It derives from a dermatan. It is a conjugate acid of a dermatan sulfate polyanion.
6857417	-1.509546 6.154122 0.9788879 -3.1458402 -3.5321236 -7.759377 -2.6849122 1.3698694 -1.1719517 0.5434333 3.7621877 -5.918371 -2.158306 2.057186 -0.36878753 0.64126325 -0.8564898 -1.4792185 -9.435017 3.8548071 -5.3484993 -5.4289317 -1.5021638 -4.511149 -2.5380893 2.3989422 1.7260907 2.630378 -1.6189795 -5.586888 0.9957075 -3.5804515 -1.059412 3.8746605 4.035447 4.1322384 -1.8505427 3.7098672 -2.542488 3.353371 -3.7288105 -0.27956295 -1.6199288 -1.5741082 -2.872849 1.5641048 -0.05433117 3.2087748 -2.2662728 5.296071 3.9210203 1.6306815 1.2115988 1.6652526 3.277484 0.8142439 2.0889964 3.5068974 -1.0335091 -2.0336401 -0.12469159 -5.1130505 4.310087 4.6746764 -1.971872 0.18412097 3.7759492 0.6348819 -2.1428697 0.882519 1.7444549 4.644876 -2.9017076 0.38077894 -3.1340666 -0.81926614 -3.2210891 1.3392977 0.7653451 3.0302005 -3.3847704 -3.3799853 0.23283425 2.1226668 2.25211 -4.663148 2.35037 3.4671507 5.6697574 0.6368016 -0.50611264 -3.7179742 -0.42403477 1.8034083 1.9503633 4.104096 0.120585665 1.0815977 -3.1239898 0.5085867 3.5510437 0.08540704 -3.828948 -4.2752285 0.92146766 -3.2665064 -4.2393847 5.30516 -0.5310916 0.018122483 -1.316982 -3.8989654 -2.7125833 -1.0020914 2.4861765 -1.9201429 -2.6460176 3.0004709 2.369724 3.3156078 1.4243894 2.6279273 -5.478348 -0.4357654 0.9175477 -1.7152785 4.047689 6.662818 -3.1694436 0.5970745 2.5051644 3.2030778 -4.1771626 2.2959948 5.8101883 -1.4390328 -1.6420467 -0.78845316 8.423934 -0.20263 -2.9974766 -0.5536887 0.18450558 3.4785273 6.787882 -6.6460285 -1.2261478 2.5301936 -0.93079925 1.0979128 0.9496949 -0.22317825 -6.622213 1.8067764 2.1021886 1.8519067 4.7841315 3.590162 4.677011 -1.4993522 -3.8586166 0.13703904 -1.0626209 -2.82991 1.2818323 -0.042271316 7.655491 -0.5960968 -0.9202809 2.4792116 -0.23686786 4.8086457 2.3432555 -1.9841315 -2.9901853 1.2448597 7.8757334 6.6162333 -3.3595629 -5.965687 -1.5741911 -2.0341334 -6.0185776 2.4094465 2.264713 0.25172046 0.0089863315 -0.43375468 3.5952468 2.3814225 3.0057025 4.1930127 1.5416209 -1.5938684 1.2517164 2.1684985 2.3267717 1.6111364 -0.33091816 -1.8726178 -0.6804302 2.317068 2.43744 1.7883904 3.0771542 -0.71273077 -0.89702106 0.008841202 2.6031358 0.7967165 4.637029 -0.88256264 -0.55295455 1.7030742 -0.17092451 2.4922895 -3.0856874 0.3506095 4.3309126 -2.2939813 -1.4717784 1.0406654 0.078646034 3.5221925 -5.059122 -0.6968249 -2.6592166 3.2861996 -3.4240842 3.7296605 0.87696576 2.580449 -1.6503532 0.5031417 2.618344 -3.7309504 1.3159919 0.29475248 -4.0527186 -2.6467564 -0.7040604 -0.43837345 1.2512273 -0.92940116 5.718914 0.43497822 -2.638371 -1.3517848 -1.7309954 1.8692372 4.2799244 2.2963498 -0.67393047 4.2080927 0.088676035 -1.6013948 2.0961018 -2.108343 -0.8998137 2.856977 1.6330879 -3.0987484 -0.16535096 -0.9281144 -0.19480616 1.2468126 3.2764037 -0.048944376 4.145572 -3.984467 2.1590316 -0.75971115 -3.607094 0.38709256 6.3566546 5.5164013 -1.4899508 -3.411694 0.18871212 0.34836537 -1.159934 0.73508215 1.3087533 1.6848967 6.935704 -1.2816114 -2.0533226 1.1765896 4.5861096 2.2840047 3.3033087 -1.8536892 6.0956535 -6.418742 -1.7035449 -5.77369 -2.961163 0.26512462 3.9703226 2.3588781	L-gulonic acid is a gulonic acid formed by oxidising the aldehyde group of L-gulose to a carboxylic acid group. It is a conjugate acid of a L-gulonate. It is an enantiomer of a D-gulonic acid.
69217	-0.6581627 2.6956425 -2.7257724 0.7317891 -2.1036942 -0.5814568 -1.5963174 0.604121 0.9833129 -0.55130285 0.4157629 -2.9249449 -0.26692736 4.5315194 -1.5151452 -0.16405651 2.2658212 1.989698 -1.3674439 1.0577583 -1.030316 0.96760166 -1.2724264 -0.53528166 -1.2904862 -1.627306 -0.68552667 1.7817672 -1.3632492 -1.2114061 -0.043161698 -1.2914262 1.4257541 2.4013445 1.3147746 0.89456624 0.13627368 -1.0355246 -1.7128675 -0.36998296 1.1477606 0.7621187 -0.16120788 -1.0399201 -1.7944819 -0.5288489 1.1777359 0.24643904 0.7210313 -1.5972466 1.9478629 -1.356838 0.22758693 1.3115362 -2.246566 -0.915602 0.3171252 -2.0130446 -1.6735443 -1.0692637 0.11923115 0.51871413 -0.9175985 1.1606482 -0.8761106 -0.05463049 0.52906346 3.0387769 -0.8568541 0.6685605 -0.26183727 0.43613878 -0.04759313 -1.3667352 1.0963674 -2.5824194 -1.4640949 2.5974216 3.4419904 3.0328925 0.7067034 -2.1181157 0.18458372 3.4684913 -0.3253071 -0.6198687 1.4816064 -0.43756527 3.64225 -3.4333544 -1.1402773 -0.13013636 0.46051136 0.13067907 -2.9260778 2.8393188 -0.073183596 -0.03076313 -0.92831403 0.23778406 -1.2681433 -1.7518499 -2.7152405 0.3343686 1.9288633 0.08534316 1.39636 -1.3339736 -1.7406046 2.5994768 -0.5831315 -1.4884024 -1.0742561 -0.9787761 3.0284467 -0.24320763 -0.14852256 -0.5674145 2.06283 1.4082949 0.060476094 -0.8773651 -3.1725242 -0.21424183 2.183588 -2.0974908 3.7948117 1.5061727 1.3880962 2.9956274 1.6607729 -1.2412437 -2.614525 0.57875955 4.298706 0.41935453 2.917378 1.3414257 0.91993505 3.4939053 -0.045057356 -0.63997227 0.19233564 1.7411286 2.5182369 1.0033984 -1.7656512 3.1056554 -0.64601004 -0.8254708 1.2965906 -0.53595847 -5.3562455 -0.48345265 -0.5809156 -1.9526824 1.7669182 0.81040275 1.0488693 -1.6350039 -0.47963944 1.0336696 -5.18363 -0.41711092 0.2344001 -2.5154858 3.6523595 1.2769117 -1.9194001 -2.4518323 -0.8582464 0.9353122 2.914352 -0.854938 0.29860783 -1.3487885 0.3850932 2.609901 -0.27181685 2.5074253 0.5612868 -0.22662365 -1.5622222 -1.8505085 1.8677278 -2.615548 -0.9849144 3.0152128 0.7689884 0.29310066 3.4431472 1.4138095 1.3379359 -1.1259613 -1.3513994 1.0385917 1.1010315 -1.019826 -0.605814 1.0313603 0.9126457 -2.5897434 0.45975506 1.3103415 1.1363235 2.3981118 1.8023584 -2.7502685 1.3526131 1.1142384 1.8367032 1.4221213 1.4143924 1.701379 1.3632826 0.48304206 0.894322 -0.13171804 -2.427257 -0.07776648 1.8495649 -4.7003965 -0.875908 -2.1094012 -2.3008866 -1.6103022 1.166983 -2.6441789 -0.94953364 -2.015275 0.006066978 1.265945 1.3251603 -0.15486039 0.5660207 -0.13136138 0.21958244 0.25012782 1.1483573 -0.5079161 -0.22488905 -4.2188993 -2.6517758 0.33900654 -0.49700537 -1.303872 2.005595 1.4317231 -0.61729264 0.041960925 3.7424335 1.9974068 0.33609998 -0.12923825 -1.874704 0.84913313 1.6256821 -1.7472031 0.19675167 -1.691075 -0.046190977 -1.6445329 -3.57934 0.7070699 -2.632024 -0.56027323 -0.33494574 0.8043108 0.9807534 0.86779404 1.6875756 -1.7143581 -0.7660813 2.8303275 1.6998032 -0.7603223 0.90121263 0.587826 -1.8546436 -2.6692576 -4.1094794 -0.73656356 -2.5977204 1.5233722 1.7254207 -1.7566558 -1.583943 0.8894588 1.2358385 0.24162802 -0.008371249 -0.63614833 4.280591 -1.7058074 1.036894 -2.0504153 0.7671574 -0.8238981 -0.022106692 1.0425528	N-methylhydantoin is a imidazolidine-2,4-dione that is the N-methyl-derivative of hydantoin. It has a role as a bacterial metabolite. It derives from a hydantoin.
7006467	-1.0301888 1.4524488 1.3021964 -4.726456 0.037300516 -4.7234898 -0.82806325 1.1140236 -1.0009805 1.4970846 3.8663218 -3.431824 0.3841697 -1.1156178 -0.7372935 -2.4179413 -0.8862929 -0.061398853 -3.773829 1.6264164 -2.8155348 -2.7108352 -2.235284 -4.1737504 -1.5736161 0.61993724 1.8093001 3.201945 -1.639506 -3.1004007 0.89805055 -3.296232 -0.48241627 3.254196 2.698997 2.496117 -1.8948042 4.1508417 1.6392236 2.9060643 -0.07873994 -1.8146057 -1.3613391 -1.2109829 -3.767645 -1.0556262 -0.38754505 1.8560994 -0.703472 5.0041914 4.3777637 -0.3271883 2.4111292 2.838049 3.6967664 -1.9671516 1.9750617 -0.136563 -0.838247 -1.0282899 -0.3674041 -2.5856407 2.2619076 3.9737763 -1.793093 2.2444878 1.5158745 0.28864872 2.0451365 0.43348014 -0.25953394 1.6977595 -3.929007 1.2293775 -2.413456 -0.17521138 -4.287049 1.8723514 0.3738738 3.5801094 -5.49118 -2.5391202 -1.1465354 3.427447 2.8043015 -2.5202763 1.459678 1.6542441 4.4395733 0.7555397 -0.27124137 2.4275594 0.7309086 2.276213 -1.2135102 0.09224787 1.534215 -0.042356268 0.20251982 0.19332448 1.8362441 1.1978315 -2.7881722 -2.779517 -1.2716708 0.06849685 -0.68133396 -2.4777222 0.7239243 4.4578624 -3.480259 -1.2535644 -4.0716944 1.5258887 2.3449957 -1.3092477 0.58504933 1.8275878 2.3230088 2.4261506 3.9524288 0.91577476 -2.8847835 -1.145343 2.2134285 -6.268966 6.2318835 4.774745 -0.022312015 2.4325962 4.819177 0.49198043 -4.0262036 4.8314886 2.5258305 -0.49140105 0.13950685 0.6064408 8.20953 1.0148327 -2.1969285 -0.9077554 0.38264117 3.3524294 5.432676 -6.4716673 -0.62933356 4.2948976 -3.9711015 0.7636984 0.8773874 1.2830381 -4.3678684 2.0433595 -0.14022672 0.64319074 4.1013627 3.1234534 6.369715 -1.1873622 -6.574929 0.67992204 -2.3293505 -3.6639776 2.3745987 -2.8741164 5.079018 4.22766 -5.4447513 2.9939482 2.104469 4.837909 0.11327438 1.2158325 0.008249506 -2.5213525 7.303573 5.6776457 -5.105703 -7.4529853 2.6217723 0.36473057 -1.9612592 1.9271249 2.4080167 0.8868661 -2.8669755 1.5148154 3.0075653 3.7215967 3.0110857 5.4082737 -0.022639468 -2.0125659 -1.7887383 0.3773303 1.5760717 2.0372472 2.4885662 1.0243253 -3.9070597 -0.61768156 1.6978394 3.752766 -0.45450947 -1.9728866 2.2971315 2.4137776 1.6191812 3.0278983 -1.2956346 -0.78233063 0.47370285 -3.3502185 -0.19934109 1.5400532 -3.886633 -0.047340363 3.5559156 0.23141177 0.44463903 3.0107248 -2.473485 2.3277516 -6.039471 0.4119928 -1.4145885 1.8676583 -3.7802868 3.3451054 0.062745765 1.6587503 -4.302871 -2.1289208 2.0791862 1.5042803 3.0735474 -0.111433536 -1.972634 1.3901987 2.1701121 1.4241036 0.5386623 -2.113233 0.8883234 -1.6447535 -0.83213025 -0.41154346 -3.4506974 2.142439 2.7475817 0.5928274 0.5603527 1.4346066 0.0059810877 -0.41114616 2.1138089 -3.9084144 0.7223556 -0.3614825 0.7877101 -2.7548852 -0.50816333 -0.9043872 2.1893072 0.54790664 0.14357507 1.1284574 4.183356 -1.4646637 -1.9908535 -0.7537327 2.2203474 2.4855697 3.4313216 -0.117593735 -0.22696246 -0.46630174 0.7926748 -0.3517575 -4.0229836 0.26140994 -2.142337 0.87269056 4.911714 -0.27410814 0.949006 0.06644122 2.8954465 0.049027145 5.9621463 -0.034089983 3.8838959 -2.5687258 -0.2870131 -5.6563225 0.18103188 -0.82394624 2.8307354 2.5392423	N(alpha)-acetyl-L-lysine methyl ester(1+) is an organic cation that is the conjugate acid of N(alpha)-acetyl-L-lysine methyl ester, obtained by protonation of the side-chain amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It derives from a L-lysinium(1+). It is a conjugate acid of a N(alpha)-acetyl-L-lysine methyl ester.
11687	4.379942 6.400739 -3.1104522 -1.704271 -5.706107 -6.948156 -5.522775 -1.7120402 3.2086642 8.73797 8.302189 -6.1526 -1.2524483 11.3524475 3.0944693 1.0115424 11.403393 -2.5775738 -10.504089 5.964074 -5.039855 -10.5210905 -8.697811 0.6232359 -8.161807 1.0650617 -0.6848122 13.839815 0.054756053 -6.549624 -0.22896074 1.373621 -0.16291368 5.5364833 9.303872 0.8907167 -1.6139119 5.2258415 -4.074905 0.47119695 -5.6281714 3.6369443 10.404809 -3.4753866 -0.08586876 -2.6109376 2.532287 -3.0595732 -3.5114987 4.424985 5.8256145 -5.777411 4.7440133 -0.74238706 3.5253997 8.192347 -1.0373582 5.558454 -2.2459471 -0.09638265 6.842217 -5.4307303 -4.107051 9.810181 -4.590976 -1.9743404 3.2864637 5.7268853 1.443365 -2.9450395 -4.04995 2.0719876 -6.4388485 -0.13408385 5.9160533 -5.4380717 -2.577466 8.407316 4.8377476 4.5700245 -2.8069172 -3.1749105 -1.3684564 8.1936865 1.9017701 -7.740643 4.8591633 -3.5205967 12.55539 -5.057084 4.4567304 -1.5247226 -3.775023 2.7422812 -4.081798 6.4465165 0.131686 0.85989845 -4.356779 -2.6193874 0.90590894 -10.502189 -9.19939 -0.4880141 6.7057543 3.4554932 -6.699057 -8.764951 -5.928549 8.2990675 -9.285116 2.573652 5.4151044 -0.78996325 8.14089 -4.6756897 -1.0699445 -1.4835942 4.4856086 6.68247 2.097902 3.1373997 -4.925462 -3.1440456 7.9446363 -10.260125 9.431914 4.8865767 -4.3034735 9.901689 2.6148999 3.2841284 -10.027592 2.021526 9.340532 4.195376 6.064878 3.67624 9.103363 8.247933 -5.689207 0.38489962 -0.35038698 4.7580414 0.41542053 -5.4147797 -6.6373425 4.1249547 -3.662042 -0.47816783 -3.4646688 -2.8128033 -7.4126387 1.5797012 4.0377493 -1.4684999 6.463936 3.5647275 5.1757283 -3.477888 -5.254672 2.4516153 -7.8144994 -3.9061022 -10.790242 -2.5004873 9.014487 1.6740041 -7.134021 -3.0741432 0.23328438 4.0134344 1.774766 1.3967099 -2.1876636 -3.493121 1.0396137 8.652945 -1.5072854 4.2685714 -3.536431 5.3324623 -10.008314 -0.72618234 5.2581472 -0.0060095415 -4.931679 2.4346135 1.4971763 1.6598691 8.22137 5.799226 6.428998 -6.445406 2.5943 1.6337554 8.947419 -0.6194003 0.9464358 2.637739 2.6807191 -0.36179727 5.2008095 7.1348357 5.767082 5.9706845 4.178453 -1.054668 2.2843018 6.486787 0.23796721 -0.21374807 -4.679239 -6.224479 4.008492 1.9533209 0.3803857 -3.209859 -0.8833213 2.4635599 4.7710824 -5.7942505 -3.7977538 0.5502114 0.81403065 -7.1833525 -1.1669798 1.0261135 0.98851 3.249431 0.4575448 -0.09221251 4.2961574 -2.305014 1.4381648 4.169034 2.4614174 0.03195333 -1.8242404 -8.928977 -5.1601205 -1.0184652 -5.563334 3.102449 -6.2081027 -3.796339 0.30661577 5.396438 -1.5141224 -5.501984 2.723836 0.89240634 -3.016308 2.7658541 -0.7685449 6.7065315 4.4606795 -1.7432404 3.2447639 1.9387065 -7.1758595 0.83101225 -4.561524 1.3226516 -6.0875826 -5.4452944 1.4275309 -2.5382195 3.8247921 -2.8933263 -0.73975205 -0.3683341 -3.9397738 8.638507 7.663247 -1.4725164 -2.4301329 -0.3925923 -2.7261963 -6.681494 -10.21832 -3.8513827 0.57162756 2.1673963 0.06069594 -7.9311705 -10.911528 0.1539062 8.535601 4.057096 1.7542019 -2.945275 12.32756 1.4812561 -4.045621 -9.821456 3.0424607 -2.7189274 2.6015491 4.857111	Algestone is a C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17. It has a role as a progestin. It is a 20-oxo steroid, a 16alpha-hydroxy steroid, a 17-hydroxy steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
86289704	2.0820518 4.0773544 1.3116977 -7.0798492 -0.25803715 -9.9547 -2.3096266 4.6650543 -1.365207 4.3678703 5.2584925 -8.545468 -1.4440584 1.843654 0.21504003 -1.5405519 1.7021198 1.9254539 -16.694754 3.9819627 -7.088458 -8.971178 -2.9078104 -13.236964 -6.28833 7.187383 1.4353945 13.258181 -4.091433 -5.995213 2.0597847 -4.3072577 -0.24853171 8.10978 14.0469265 5.6671286 -5.4597945 13.898178 -3.2547212 5.2751975 -5.21936 -6.0042286 -0.737978 -1.9784021 -8.538707 -0.77140373 -1.7777984 2.9413993 -0.17195657 10.783375 8.05363 0.73047084 7.2457385 3.4532015 7.63484 -5.397209 -0.13362516 3.7285829 0.08123145 -3.0594842 -0.80650187 -10.133088 1.0111167 14.135814 1.7682474 -0.16203989 1.3898278 2.3073523 3.8240266 -6.999928 0.530164 1.356124 -8.893624 6.2932787 -1.8566688 -1.8064356 -7.6728477 9.973304 2.74586 4.6488495 -10.897533 -3.0895586 -0.65220326 7.969194 3.860443 -3.6882508 2.6251807 1.6291392 13.216668 -6.5448766 0.6965667 4.049171 5.6445055 -0.13649255 -1.3230226 -1.6916103 1.6878314 -0.53805983 3.475477 4.2372193 7.557118 1.9921727 -7.6775265 -1.8640059 -2.9003844 6.6646028 -1.4598225 0.38763192 2.4379702 9.152857 -6.6853504 4.4379416 -6.1321554 -2.433167 6.1485996 -4.9196773 -2.9529524 6.612967 8.346344 10.58196 12.170378 3.6611714 -6.7820835 -1.5383015 4.8762527 -19.56012 11.800175 11.876319 -6.4402227 6.288657 8.8474245 -5.8339386 -9.790587 8.125813 11.951626 -1.2770174 5.5294337 2.0407145 15.621624 4.903116 -7.533389 1.1225969 0.3153638 5.288764 14.097689 -15.257409 -8.164474 14.49181 -10.941978 0.9239528 3.9896917 0.6908564 -9.274438 3.9622264 -3.5171413 4.2323303 9.592616 11.157926 17.158194 -3.754224 -14.357615 2.5425858 -6.363163 -6.5176663 5.4766846 0.24776371 12.60071 12.814729 -6.930044 4.6186914 4.7106066 11.47578 0.050276414 1.2525116 -3.241662 -1.4668332 15.032381 7.5965214 -11.533661 -10.416029 -0.48055318 0.6103982 -8.062547 1.3777713 6.9889994 3.3003407 -2.5926921 -2.5714543 4.582073 7.6310134 5.2757235 12.806043 -0.73184335 -0.93997127 0.83471215 4.292316 2.9344368 5.3678446 6.360413 3.268482 -4.6824574 1.1666211 5.225893 7.0093646 3.3068433 -6.6965246 0.8389111 -1.7865398 0.5553478 1.2013507 -1.9546691 -1.4515421 0.60193634 -9.222273 -0.42386624 1.1914023 -4.334175 -2.6034749 7.1465077 -4.661543 -3.3702312 4.990716 -5.621928 6.572859 -15.913605 0.29001868 -8.78066 1.8042749 -3.8508823 7.91743 1.6331857 2.8054192 -3.7054758 -2.6444044 -0.5364778 -0.4491365 12.426853 -0.30126217 -8.14356 -2.7226021 -3.9210284 -2.6877575 1.3544761 -1.4625442 4.9577656 4.519587 1.0773709 -3.3321805 -5.068993 3.8112333 7.4740095 0.22489898 -3.143222 4.1338596 2.852829 -0.4119253 6.870637 -10.271337 -6.693339 -1.2758045 -2.349527 -5.4605374 -1.3821838 -3.1628442 4.167316 0.0041944087 5.010594 -5.2103357 8.60141 -2.9035952 -4.669892 -3.9858453 1.2283711 1.6433072 4.7409625 12.745137 -3.2278042 -5.215169 5.75647 -2.935244 -6.099845 -0.99653965 -1.014172 -0.86318874 7.3021693 0.2564853 -2.077044 -2.7855406 8.933353 6.1184216 6.3176637 -1.5513082 10.065182 -2.4888918 1.7570755 -11.688179 3.6469915 -1.54559 4.928623 5.853574	Ascr#33 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,18R)-18-hydroxynonadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,18R)-18-hydroxynonadec-2-enoic acid. It is a conjugate acid of an ascr#33(1-).
3000706	-16.296095 12.177873 -24.651781 6.887252 -20.447817 -10.793279 0.29478896 -6.948539 5.8288784 1.7366867 -5.744336 -25.40471 -6.046524 23.345325 -10.1126995 -4.2300315 1.7131658 -3.534871 -32.01317 8.356322 -23.087896 -18.898691 -13.843519 -8.309346 -19.84545 4.83539 0.3022727 26.869919 -6.269941 -13.7954445 9.95897 -16.569275 -1.0413454 22.295952 33.06405 9.501466 -9.093688 -8.367922 -21.83272 2.3512187 6.0395894 6.4231443 -9.2426195 -15.055604 -17.952524 -26.854475 9.094994 9.460156 11.230183 19.93546 21.2659 -2.9365685 13.204671 12.59186 2.9309218 1.3405619 4.638838 -1.2488276 -3.2300777 -4.359636 -2.7509508 -13.017185 4.4850683 26.652662 -12.7620735 1.7963803 31.04989 31.004261 4.0842557 -3.1313722 -9.269354 16.253101 -27.66654 -16.502037 7.048264 -15.377071 -22.825321 37.39859 18.301977 28.306408 0.09646124 -2.690584 7.756864 23.48241 6.4724874 -12.566242 11.021773 -6.231666 39.128445 -21.481659 -7.703891 -10.551456 -3.6733227 4.4429502 -19.504793 24.990265 5.107464 18.144016 -1.8170158 -2.370343 -1.1649532 -21.454264 -23.335974 2.4317393 23.326729 0.40591535 -4.8122373 -5.0626826 -9.122547 15.154961 -13.475572 -20.752188 -25.785275 -9.083055 20.56503 -2.354216 6.13361 3.1844113 15.05905 20.435663 4.585873 -0.27736065 -21.200096 -2.6707242 17.350924 -30.631517 43.198692 13.2245865 -3.02422 21.847738 29.13844 -10.739231 -27.030205 12.950535 35.187664 0.7905399 13.100942 14.494631 21.421095 19.202934 -9.767188 -11.508127 -16.859272 15.87108 21.71237 -10.715661 -5.5813966 13.446334 -17.19843 -15.594298 -2.2195435 -11.528448 -56.60415 18.221401 4.9145722 -22.152372 24.976461 6.6948576 9.037115 -25.236788 -7.4027276 7.460696 -24.717455 -13.293949 5.3298383 -3.7629957 32.972195 21.916544 -12.550988 -20.878868 -6.5641193 26.866419 13.307205 -0.9160075 -17.15993 -22.302652 10.295406 30.612501 -9.831816 0.97935784 -7.623561 5.138437 -13.0936165 -11.705848 11.701793 -11.989629 -0.65960276 22.632368 20.288727 2.8114274 7.4566774 18.731495 9.3053665 -6.9879875 2.7689512 -3.1479397 11.892121 6.3005557 3.7264905 8.866929 -3.3123717 -11.866572 7.9579997 30.728157 0.25230068 9.019585 8.003482 -21.182753 3.5401485 -1.2610052 17.598768 -9.052322 1.9879683 -2.752394 1.148643 15.707122 10.491656 3.8675623 -7.5133495 -2.568449 3.0328927 -36.23606 -10.701522 0.99750155 -26.249908 -13.6030245 -2.2246354 -3.1649165 -10.335272 2.7316136 11.531314 12.677484 9.650915 -3.6716194 11.956299 -11.000126 11.289255 -0.97133976 5.709407 -11.448311 -12.668619 -10.635536 -2.2929008 2.3175416 5.9213214 -7.534319 -1.4892087 -4.8138475 -6.5384164 -14.669601 28.515226 9.862853 -8.846647 15.8887415 -8.216406 9.561976 13.129606 -9.43844 -3.680092 7.6304746 -8.316022 -5.178842 -24.458918 7.2247896 -11.765944 8.750088 4.593559 1.8109924 10.034442 12.404988 5.7661095 -24.209806 -10.965166 6.4588723 17.821508 -7.7218885 15.765916 10.047321 -2.1338308 -16.074408 -39.62037 -1.2118373 -9.748937 29.612675 24.660395 -13.551744 -23.834944 4.1344976 28.256214 2.7704904 0.66671693 -11.694035 36.113808 -21.605446 -9.726535 -33.586124 1.4600185 -13.303667 -16.24049 12.174215	Valinomycin is a twelve-membered cyclodepsipeptide composed of three repeating D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl units joined in sequence. An antibiotic found in several Streptomyces strains. It has a role as an antiviral agent, an antimicrobial agent, a potassium ionophore and a bacterial metabolite. It is a cyclodepsipeptide and a macrocycle.
83489	-2.3521686 10.425109 0.47079194 -2.155743 1.2470183 -23.285402 -2.6055734 0.63184917 9.417308 3.5374782 5.252018 -10.113923 -7.1260257 17.227877 9.829765 0.08958021 9.986139 -5.1924176 -29.673117 13.278204 -7.5168033 -18.530218 -8.146305 -8.639919 -7.021143 3.06243 1.1907927 12.824826 -0.07638704 -6.0475664 1.7214768 -1.3068157 7.0216894 11.279238 14.93143 2.1782207 -2.1342978 9.348723 0.4249527 -3.7982306 -11.345215 5.111012 -0.8232975 -5.3347692 0.31722417 -4.3067327 6.982291 -0.51437926 1.8820697 22.025831 10.555778 -2.3172946 10.507947 2.1440573 10.590888 4.4462533 -10.115187 4.043615 -5.0379224 -1.3567333 0.7711037 -7.010419 -3.5826032 6.1682925 -4.8323607 -2.8359747 4.3297386 6.705815 -2.561473 -3.0386076 3.8723555 3.0343983 -7.0617943 4.88856 0.2842409 -9.364359 -19.528166 18.754583 6.438019 8.277796 -5.1956162 -9.7554455 -2.9882727 1.4152972 4.2576942 -3.6791725 5.364462 -3.2139194 14.237082 -7.7574143 -2.3705192 -6.7546096 -1.6553558 2.2773442 0.23643853 -1.1780127 8.130093 3.5424356 -3.6197448 -3.155725 7.590557 -9.877711 -17.57215 -1.4781046 14.252509 6.129921 -1.895755 -3.6244118 2.7985487 1.8825753 -9.414191 2.2064278 1.726403 -2.729641 19.005129 -12.0002 -2.0179427 0.89110833 10.90568 11.368118 11.525373 2.4042768 -13.796955 -5.5234447 12.284856 -22.740658 17.391325 10.04625 -15.094986 8.835388 0.91552836 3.4665031 -16.29222 10.078765 27.709316 10.319773 3.6314886 -5.310893 12.8939705 18.549185 -8.847492 -1.2775273 1.4875786 6.9207563 24.461643 -10.075167 -8.690521 11.7181225 -15.9615135 3.4527974 15.495274 -0.35644066 -20.512972 5.476787 -4.1850786 6.5036497 19.490667 6.7972836 11.900349 -12.179858 -15.758288 3.0394971 -6.685377 -3.7249982 10.485389 -4.0824914 31.809513 10.004826 -9.625145 -6.461059 4.609632 10.399088 11.438673 -4.289053 -1.0291796 -0.2895687 10.708171 9.15573 -4.8696337 5.4449964 -5.507555 -0.2711317 -18.021997 -4.2024455 4.1557775 -5.78034 -2.1558735 -4.2898827 0.98291546 -0.07899381 8.443687 3.150127 3.6428936 5.7886424 -5.8152885 4.578591 6.047434 -1.7379943 0.077430755 0.29575634 3.2479596 -9.546393 7.1024904 13.554288 3.9278438 -0.40718699 -5.2623153 -1.9605604 3.892133 7.1441846 1.0598531 3.2972314 -6.3781815 -5.651967 -0.71783864 7.5147066 -1.1793065 3.6523821 2.167174 -8.64564 2.1266835 -10.370653 -4.5866933 5.427142 -7.675662 -10.6207695 -2.4951954 -1.2794888 5.904327 -2.0252416 5.558052 8.876577 7.032232 -0.38083893 -6.966627 -0.34074196 6.263757 0.7428864 -9.791628 -9.192566 -3.315412 -9.241208 -8.051808 -0.6710344 8.622406 -0.02567976 3.2831526 -5.9502597 -2.5856595 -2.444274 4.6956754 10.4406395 -2.7484329 6.81511 1.9563259 7.701533 3.3365724 -17.479998 -4.8429446 -0.75713235 -7.943424 -8.189049 -3.4635863 2.5366576 -6.8900247 -2.4307187 5.94152 2.998951 7.2639265 3.9451625 3.9836972 -2.8601353 0.5785935 10.170921 19.00009 8.736409 3.5781627 -0.35394347 7.0052247 3.9427006 -9.892497 -10.112698 -3.837225 6.6709666 12.5988035 -12.513166 -3.509509 -5.3561673 18.042553 4.8558774 1.1505655 -4.1620665 21.073257 -1.8921497 4.7315063 -15.624407 2.3627634 -7.348057 7.3547573 7.7858105	Eriocitrin is a disaccharide derivative that consists of eriodictyol substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant. It is a disaccharide derivative, a member of 3'-hydroxyflavanones, a trihydroxyflavanone, a flavanone glycoside, a member of 4'-hydroxyflavanones and a rutinoside. It derives from an eriodictyol.
11954214	-1.3555273 5.5802903 -5.617483 -2.0176477 -4.7308416 -7.8614273 -1.2069666 2.5378497 0.31751674 2.0392957 1.3988787 -6.8446083 0.32954943 3.5372593 -0.6261133 -1.4639481 2.3575075 1.4968358 -9.909838 5.6807976 -5.1742935 -6.7826514 -3.4655373 -4.8203754 -2.4174821 0.88542116 -0.48937547 4.442366 -4.085993 -4.9978433 -2.1622863 -0.5107721 3.9785874 6.8954825 3.9642813 4.961055 -2.5768518 2.0068824 1.9982805 4.627111 -2.058117 2.3546824 1.0111731 -2.6274781 -4.411906 -1.2221848 1.2830993 0.25213167 -2.8862042 3.9587312 4.581176 -0.5235074 0.6019517 5.2061763 2.3530672 1.8921683 -1.2247746 -1.4074092 -1.1168803 -2.2513773 -0.8626355 -1.7599171 0.020690814 5.13369 -6.641734 3.398502 3.6996596 6.3604784 -0.13013762 2.5547135 2.6172457 5.6259537 -5.4576974 -2.6979904 -1.4904234 -5.572397 -5.639584 5.569835 4.150286 8.31033 -4.0196176 -5.4299846 0.81540805 5.6621037 2.8651164 -2.9580712 -0.107852995 1.0449758 6.229194 -2.8605158 -1.4084852 -1.4950614 -1.7509395 4.196853 -3.3817506 3.5000508 2.2330644 -1.4957693 -4.294077 -1.56917 1.360109 -4.0423512 -7.4021463 -3.2195761 5.290905 -1.779773 -1.8044322 -2.8263078 -2.5849345 3.411021 -3.2890909 -3.389683 -3.1870883 -1.090245 3.3948572 -2.4148462 2.6227493 1.3356626 4.116702 5.4450836 1.5232557 -0.9495011 -7.6367974 -2.8364527 4.7523313 -5.4522896 10.564554 5.1263933 -2.1747234 2.2290394 7.008615 0.8435447 -6.6150465 2.9502358 11.437133 1.8321004 1.9800568 1.006883 9.343158 5.605815 -2.188888 -0.52267224 -0.93303764 5.3293524 8.950373 -5.9834743 -5.7027903 5.294949 -4.0965877 1.855336 4.1622443 -1.9490632 -9.677078 0.74863 0.30890092 0.82249516 10.432499 3.5015616 2.1417265 -4.2608833 -5.9775324 2.477933 -4.5610166 -2.2563426 0.2575752 -7.1405063 12.915664 4.8275857 -4.51661 -3.314004 -1.5722337 1.9141675 4.3845024 -1.2837405 -1.1269288 -2.7062638 8.474499 5.809977 -3.5660439 -0.9717077 2.7429285 -2.1590984 -8.61664 -1.9972968 3.7138166 -0.35331613 -5.0959473 2.4595025 2.907696 0.048052095 7.9887967 6.046034 4.7268124 -3.5064032 -4.0043597 1.4016193 4.7084656 0.74356675 0.32968438 -2.2293792 -4.139934 -5.15916 2.392209 5.5442567 -0.11961548 2.5840187 3.1783166 -2.168183 4.272368 3.6569314 2.963878 5.5018663 1.5654877 0.7679611 6.601263 1.773504 -4.411509 -1.0713859 2.3657525 -0.19502193 0.28814226 -3.6097887 -3.444701 2.6582618 -8.34351 -3.3147516 -0.20758393 0.09539412 -2.4142318 -0.7750364 1.3574936 6.1061974 0.0662341 -3.4332142 1.124069 2.153937 2.3102088 -0.5027859 -0.01841876 -2.7408767 -1.338156 -4.8527026 -4.884596 1.8068345 -1.7453732 -6.7523108 2.659724 -1.0341828 -3.4680595 -2.047033 7.398393 2.924626 -2.6748562 2.2522101 -1.2756404 2.4378014 6.352091 -5.9461923 2.1660724 -1.5690765 -2.3510954 -6.016075 -4.5638347 1.963617 -3.288553 -0.6754367 5.6058965 0.777697 3.478731 -0.5492762 -1.4302353 1.59832 1.7692516 6.91512 6.32317 -0.7055989 0.74196976 0.39622355 -1.8021885 -3.9046159 -8.054185 -3.9067757 0.09269835 2.8662574 5.626816 -6.384823 -1.7528981 2.321881 6.142026 0.50998735 5.2860126 -4.3224063 7.223236 -2.4477952 -1.3524191 -6.7985578 3.8645353 -1.8818938 3.308108 4.9051237	6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid is a tricarboxylic acid, an organic heterobicyclic compound and a member of orthoquinones. It is a conjugate acid of a 6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate.
12831990	-4.9068866 7.5995765 -5.572832 -4.91476 0.84580886 -16.730104 -6.308449 3.4283507 0.6158168 3.0993419 12.186753 -15.057692 1.9259427 21.012772 13.740039 3.0699313 11.618177 0.39755493 -24.096533 9.133908 -5.364519 -14.74597 1.0050402 -10.38856 2.9208696 1.0973277 2.214458 17.061306 -2.4213147 -2.7026658 1.2842333 -4.347945 9.245521 10.270778 2.8286123 4.0607047 2.2983305 4.3479104 -0.40709636 -6.5447516 -5.9462852 3.5564177 -0.07100771 -13.204664 4.054823 -7.5009384 14.356075 -7.767781 3.848116 17.433907 11.323346 -0.35785845 7.55379 5.595136 -0.4458989 6.759518 -17.370665 -5.292052 -5.0046463 -3.004555 -5.6646247 -4.8936276 -5.1410475 4.353103 -1.2342666 -5.7653246 5.923917 7.9636545 -3.8454924 7.785809 7.372019 -1.7098732 -0.7134929 2.3040895 -2.4018505 -11.754302 -15.030035 20.416563 17.28795 12.307922 3.452504 -8.271554 -0.14133146 -2.4595537 1.9331133 -4.294527 -0.27993175 -6.9714174 19.4739 -8.39388 -0.784324 -10.580579 -1.998945 0.6104341 1.3009318 4.153241 4.717179 3.6656513 -10.244114 -1.4866093 4.49362 -16.75858 -18.599047 -2.0146363 14.618255 3.0934703 -3.1041782 -5.956321 4.2149 -5.0294046 -9.495837 -3.218364 -2.6459703 -1.9945332 16.995152 -9.963989 2.7034073 -5.837756 5.315499 13.942705 8.892138 0.7992191 -12.53723 -6.395124 15.572094 -14.689907 10.3311205 10.44034 -10.894115 6.502843 3.7814844 2.8804653 -16.487684 -1.8506892 23.23714 13.70865 -1.1400903 -6.2744026 9.123252 16.128153 -6.785391 -4.110115 -2.4040115 9.179109 20.270746 -13.017917 -3.7208414 1.8671652 -16.121605 2.195816 16.903809 -5.3791842 -30.600624 6.68971 -7.4810705 5.0095067 16.884321 1.5279624 -3.9102833 -15.447967 -7.291713 2.391947 -1.5606499 -6.4906244 14.443359 -5.917184 25.54882 9.064566 -7.368706 -13.962869 -3.794193 4.6984143 14.959984 -5.276389 2.079697 -3.3270366 6.235421 2.7897506 -5.9437776 11.622559 5.21784 -4.384813 -20.86881 -8.858091 6.021712 -6.6446896 -8.217226 3.0789025 0.42441717 3.284439 5.8598914 -0.40317637 2.5666943 3.696835 -14.548943 0.7530056 10.038847 -6.837278 -3.137317 -1.8642577 5.1928596 -18.848654 5.2742987 8.778751 -0.29889262 -3.003977 -3.239524 -5.536743 10.186767 4.838819 -0.7374759 11.729135 -0.5830767 -6.25491 4.5307646 2.803538 -1.1840587 8.0100155 -0.6569451 -8.379213 5.906914 -18.018715 -9.003167 0.60232055 -11.885875 -7.9922013 8.570573 -5.5822673 2.4397898 -9.382807 12.689191 15.835252 7.5500827 -2.1323645 -9.373456 -0.6172623 -5.216009 2.0229187 -0.6728632 -9.719622 -0.8843908 -12.85459 -12.174522 0.3454363 5.871856 -4.063985 2.3094225 -1.5723383 -2.3772697 0.20513226 5.4328814 16.673174 1.406451 7.2741265 -6.0276465 0.24617915 5.3629107 -15.079481 -0.16272283 -6.124693 -1.8341967 -12.051294 -9.101047 4.6074767 -15.989878 0.97922397 1.8948271 2.6607406 2.1144135 9.593373 7.518053 -6.7350197 -1.1641867 19.825808 16.610914 -2.5990412 9.2764225 10.670353 6.324548 0.05824202 -20.976244 -12.738356 -8.992157 12.520949 14.139263 -14.154586 2.6744711 -1.7936562 17.082014 4.7936506 -2.1646469 -0.9814738 15.788102 -1.0532507 4.0192585 -12.348519 9.994252 -9.16998 5.9813194 8.746034	Manniflavanone is a biflavonoid isolated from Garcinia buchananii and has been shown to exhibit antioxidant activity. It has a role as an antioxidant. It is a biflavonoid, a member of dihydroflavonols and a secondary alpha-hydroxy ketone.
14181654	-4.9755683 35.164677 15.316285 -22.95489 -7.6732883 -69.23372 -1.2316047 6.064602 17.417017 19.281988 18.743866 -27.967047 -22.861685 5.907152 8.247742 -7.810958 16.201052 -14.319784 -85.643036 37.333775 -30.109358 -62.83597 -36.33906 -40.22815 -26.36277 22.656752 18.558931 37.754658 -6.584136 -33.649876 14.334548 -27.172895 1.1384559 41.236202 58.501198 19.049564 -25.588684 55.5301 -3.5054781 15.363563 -36.76669 2.5451615 3.4666677 -4.1508665 -29.368437 -1.0822523 -8.071528 30.767975 -16.576326 70.47135 41.17176 -0.78429925 39.1762 21.388575 47.146027 -5.276772 -0.9712142 40.443996 -8.600637 -16.379148 18.556763 -44.316227 12.7861395 51.688343 -13.721274 -2.1135223 24.746962 7.149453 6.2007217 -23.720556 1.4356956 12.769775 -47.090786 16.352274 -5.533901 -13.81414 -49.494987 41.75169 6.449625 16.416008 -47.492584 -28.798603 -13.299896 26.16203 26.95029 -18.489723 30.096798 16.101767 53.450275 -13.775193 3.6096306 7.1741066 7.14228 15.5424185 -5.5113893 3.1291122 27.661242 4.881032 -2.4286444 -0.59731066 43.284603 1.9425725 -51.949604 -13.061532 11.127479 14.397784 -14.455925 11.369757 7.414956 39.38092 -31.989302 17.479546 -10.7928505 -7.6753726 49.570774 -30.597347 -20.86211 29.657738 42.490498 41.01361 39.634758 19.864767 -46.327896 -11.776415 36.01795 -77.541664 58.694294 55.27432 -34.07615 36.332977 19.996948 11.742727 -59.521782 58.276344 78.502785 -1.0901672 14.943548 -4.540868 86.92411 37.59454 -33.359356 -2.4888327 9.62486 29.16959 83.15018 -65.58939 -31.465025 68.38712 -45.346813 5.522563 17.92537 18.107529 -48.506798 20.292706 2.6090536 20.288229 67.98409 53.168396 84.1856 -17.572876 -73.26392 -0.61676204 -39.81166 -16.34471 25.121325 -8.259143 92.63094 35.865425 -46.956142 15.7282095 27.650614 48.652363 26.769148 -8.81609 -19.18464 1.1447396 82.13423 61.61659 -37.956944 -34.80058 -26.091236 2.2156308 -44.149807 16.298466 20.783869 6.3284416 -0.47956967 -14.688277 27.790895 17.394745 31.794493 41.733414 8.3786335 8.597667 6.427654 25.904036 21.056232 18.12961 20.844036 6.4876328 -10.333035 1.1441549 24.625784 45.629936 21.498152 -17.899956 4.7072124 -3.7308762 3.2712646 22.644873 8.541059 -8.985476 -11.054648 -23.020266 -5.46341 24.211962 -24.99503 -8.578374 35.68662 -17.781767 -6.7184076 16.278276 -17.259943 43.26941 -57.02774 -19.05647 -36.73787 23.466003 -9.165613 38.20638 2.843848 13.60269 -7.0036426 -8.723072 5.3779945 -1.188853 44.04817 2.7418087 -56.69199 -27.922388 -3.242655 -4.8908224 3.573507 -14.540276 34.571877 6.533842 2.2177413 -22.37043 -21.559847 11.177999 30.24679 10.413343 -18.144283 24.470814 16.94612 11.641392 17.782282 -49.460735 -26.565468 3.8512228 -15.121176 -33.452324 6.056594 -10.148941 16.024302 -11.417473 25.401533 6.509556 49.905518 -22.950035 -2.2971506 -1.647798 -3.056676 10.522756 49.59507 61.770573 -16.80278 -25.451204 29.441147 11.9325 -13.698016 0.51609695 5.3303924 2.6212246 48.293015 -18.004166 -18.446404 -5.092147 47.98352 16.170097 41.668827 -26.40838 72.10887 -14.84321 11.179507 -69.86661 -3.5598903 -14.099446 37.957268 26.334919	Ganglioside GT1b is a sialoheptaosylceramide where the sialoheptaosyl portion contains three sialic acid residues. It is a conjugate acid of an alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(3-).
90658408	11.337181 26.738237 0.07585636 -7.2901525 1.5538127 -30.562464 -9.427016 12.288659 6.82259 20.69317 22.865223 -19.18901 -0.5637895 21.823229 9.374535 -6.2356567 17.250246 -3.2530017 -40.64872 22.126087 -26.021353 -24.19158 -27.517647 -15.179378 -25.530958 8.096304 4.681137 32.893295 -7.033153 -18.58947 0.44668323 3.309072 2.1984193 20.500778 29.616688 8.004064 4.2701006 18.765806 -3.915395 2.6740687 -15.891214 3.7792916 5.031281 -8.8297615 -17.91176 -3.8270025 11.161572 -4.1856475 -5.385147 12.64667 24.923655 -4.5903044 14.800566 8.703201 19.0399 1.9159071 3.0946703 5.3808546 -9.28869 -12.736142 9.305704 -16.333565 7.0756097 22.694849 -9.305406 -1.8110278 8.785262 7.924938 7.665504 -0.77708447 -2.7596936 10.27923 -24.936478 6.833395 4.4767303 -2.6910434 -20.908312 18.53437 10.234032 11.604986 -10.361933 -10.845612 -1.3116525 16.481285 4.1072536 -10.226851 14.366286 1.0426167 28.28142 -16.183144 -0.47485358 -5.75051 3.608297 6.103427 -9.661016 5.6595597 11.909501 -2.312056 0.3161529 0.867853 9.834943 -2.369782 -19.36487 -1.5832697 5.8835893 0.48177338 -6.0864515 -8.620046 0.4408235 28.11214 -26.502804 -3.508675 -7.7240734 -3.6166415 19.862724 -7.438697 -5.773339 0.96689093 17.355642 19.737103 19.043499 0.81565887 -26.59208 -3.017115 18.80399 -30.250376 37.27405 18.672499 -9.521841 27.941526 15.736384 3.119084 -25.955307 18.549738 32.773582 3.0259843 13.345981 3.8110342 32.305813 23.547937 -5.2307487 -3.805294 5.640924 21.493261 24.305632 -25.629509 -12.279895 28.743977 -25.72504 2.4327736 11.013506 -3.702171 -28.657896 6.193438 -2.709969 1.7897269 22.16021 22.749828 26.298283 -15.732689 -16.600666 4.618269 -27.5566 -12.801749 -2.634798 -13.719892 35.301514 11.260077 -18.113306 -6.055702 3.520747 14.208666 13.011766 -4.6704226 -0.9022104 -9.989185 21.668447 15.437229 -2.8186047 0.98583853 -0.3192361 3.80126 -14.487646 -3.482578 20.245865 1.87696 -4.592722 -3.649716 3.857847 0.39899057 23.085821 15.847293 10.973232 -12.480791 -2.269523 9.4904785 10.976702 -5.480192 -1.0115778 0.22895956 -2.4900105 -10.228349 17.736208 20.87659 7.5590577 10.982447 5.511342 -6.0432844 13.935632 16.894382 4.2534547 4.0055037 -3.4284732 -0.5722316 4.250543 14.41553 -3.2491632 3.6659024 8.814372 0.82898605 2.5004988 -15.441736 -11.449505 8.050443 -12.76841 -15.731773 -7.468432 2.2657332 2.1859415 2.0967093 -0.91386384 11.765171 -0.20242237 -7.36623 2.213496 3.9295368 18.92729 -4.127012 -3.3838372 -14.391078 -0.8244616 -1.9629027 -5.984314 -2.7214186 5.1583576 -3.1855314 0.26884192 -3.8603444 -5.562043 -6.2286215 16.470463 9.364806 4.0485573 3.5646057 -3.8908653 14.6089115 9.971232 -21.22403 -2.288433 -0.30382276 -9.8711405 -6.1526785 -10.354684 -1.0090523 -1.0434337 -7.547464 11.696634 1.5140716 11.811864 -6.9313216 -1.4344931 4.687066 7.721217 4.568902 28.082203 2.8818011 -3.5367541 -12.74342 -2.5533557 -5.575456 -7.869318 -8.490765 -6.820207 4.316538 11.578356 -16.534985 -11.733246 -7.3369913 16.614433 -1.837258 13.219362 -5.4445405 23.845154 -5.768405 -1.614562 -24.575367 -1.47191 5.6117606 5.7816844 10.103198	3-oxochola-4,22-dien-24-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochola-4,22-dien-24-oic acid. It is a conjugate acid of a 3-oxochola-4,22-dien-24-oyl-CoA(4-).
107991	-2.1204267 4.713457 -3.4952145 -3.1365173 -1.204185 -9.069304 -3.6916497 1.688801 2.8868537 1.1626865 6.6249723 -9.050581 -0.6088707 10.722462 5.663319 -0.8200248 6.589803 1.9522043 -14.045539 3.362768 -1.447438 -9.996703 0.042020604 -6.3309283 0.39640957 0.44894996 0.65995824 11.701566 -2.2751107 -4.6685038 0.05178555 -2.186521 3.2742648 5.4670315 3.8256772 3.2418945 -1.9680142 4.3219533 1.0305122 -3.4094305 -1.5718211 1.4844568 -0.4851555 -9.448942 1.287425 -3.485729 6.5432377 -3.1532836 2.824559 9.508669 7.696288 -1.0147291 4.9186893 5.7618446 0.35271084 3.362948 -7.369046 -3.1988497 -2.2772672 -2.2637036 -2.9572234 -3.0763228 -2.9599404 3.4893987 -2.7172115 -1.715458 4.4438753 4.7626038 -2.1246443 5.8156877 5.184852 -0.5786371 -2.605413 0.09847453 -1.8739581 -6.686995 -10.665762 13.683573 10.649952 9.609672 -1.7420633 -5.589812 -0.7779081 1.8444223 1.91027 -1.348551 0.25200808 -3.5499022 12.797727 -6.076008 -1.2561831 -3.649976 -1.6745613 0.5820496 -0.20915681 1.4610113 4.3924055 1.0827297 -3.653408 0.10430974 1.9672685 -8.966019 -10.992716 -2.0949779 6.6167054 1.1320792 -1.7625545 -3.7739716 1.5628575 1.0695305 -5.665215 -2.1774309 -3.347975 -0.62346953 9.455409 -4.164525 0.42714897 -1.4981123 4.5361195 9.840479 6.772534 0.30920944 -7.0169983 -3.747354 8.950442 -10.525388 10.14239 6.8155017 -5.34114 5.595185 4.5160666 0.24322328 -10.790564 1.8256112 15.456358 7.6194177 0.50827813 -1.3977408 8.416078 12.219088 -6.114307 -2.5601256 -4.2403755 5.523438 11.739729 -9.240455 -4.587683 2.8739564 -9.180842 1.1676285 9.478093 -1.8910905 -17.71662 3.6898234 -2.7330582 2.585784 10.636073 3.2035468 1.4963517 -9.268056 -6.9287224 2.3513513 -3.6103945 -4.0546436 8.235368 -4.8432674 15.295417 6.5465336 -5.514072 -4.7374067 0.7233509 4.67851 7.305381 -2.2766771 -0.8294618 -2.1871483 6.4393816 4.787576 -3.470425 4.094082 1.8055377 -1.4362525 -11.508453 -4.996157 2.991188 -2.8281674 -6.3029294 5.715334 1.0691048 1.670348 3.1717556 3.8580654 2.4721467 2.1526747 -7.2712126 -1.3250945 5.9278545 -1.8834038 -0.17289872 0.26260597 0.24903785 -9.839309 2.7683017 6.146983 -0.21152882 -0.7927295 -1.4112015 -3.2266111 4.2551303 1.8187677 0.08599801 7.350367 0.71851313 -2.92684 3.238119 2.0663812 -0.71038413 2.6820846 0.6308805 -2.618537 2.216181 -6.719828 -5.7695584 1.8282771 -8.355854 -3.3551154 4.3318586 -3.1500378 1.9082674 -4.766168 6.5641446 9.109917 3.5840538 -3.4895604 -3.7093887 0.5383214 1.1646535 0.09588359 -1.1707395 -6.0626383 -0.60857254 -7.3879294 -7.914893 0.20940223 3.302601 -3.8424373 4.3763003 -0.85710996 -2.0840473 -0.7527854 4.6669517 7.824625 1.279563 2.5697865 -1.7250853 -0.60779226 4.4345474 -8.08739 0.2807577 -5.763891 0.43036193 -9.44373 -5.821044 2.3342874 -5.7498317 1.3781866 2.1616323 1.6908423 2.229331 2.7607808 1.9842236 -2.805489 0.67827636 12.158943 10.833812 1.4399194 3.3707738 1.7127638 2.9621415 -1.3788887 -12.284472 -6.4151335 -4.9513226 6.25561 9.661939 -7.4206724 1.3513559 -1.4806792 11.131681 3.3412378 0.70636916 -0.15711558 10.906253 -1.7989734 3.511309 -9.6832075 5.7180734 -3.837524 3.791653 7.645743	Versiconal hemiacetal acetate is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 2-acetoxyethyl group. An intermediate in the biosynthesis of aflatoxin. It has a role as a metabolite. It is an anthrafuran, a lactol, a polyphenol, an acetate ester and a palmitoyl amino acid.
52953106	7.5474033 5.4554296 0.4974761 -6.777458 -8.106733 -4.5063844 -4.140167 -1.919812 1.1077224 10.370574 9.53906 -11.355096 -2.383968 13.023985 1.7533442 -0.57137144 13.876481 -4.7204657 -10.411824 4.9315934 -8.186885 -12.537908 -11.136908 -1.4794444 -12.645193 3.3183827 0.28013238 20.49971 -1.7312298 -7.1370068 3.2926526 1.7847205 -4.3099127 7.5614486 15.389148 -0.8826282 -3.4068274 6.335346 -7.5140243 1.7838138 -6.273449 0.4852985 15.107227 -3.8595223 -5.5996723 -2.8136835 1.5049641 0.23043038 -3.1747532 5.5213223 7.6850147 -6.045366 4.4061904 1.0190603 3.0658379 10.3845215 0.84880465 11.401154 -0.69600546 -2.7803946 8.174844 -12.949608 -1.3650051 19.009008 -3.6427839 -2.5017061 4.3727417 3.8334215 4.9056573 -5.8866744 -8.018744 3.5061522 -11.346223 -2.613993 4.4264364 -5.439194 -1.4419643 14.207288 4.086495 6.387083 -5.3620234 -0.9328252 -2.1280012 10.885504 3.7476935 -7.9334517 5.8139696 -4.6092854 16.96957 -3.8570817 5.527164 -1.8711848 -5.2912335 2.2582123 -2.5284069 8.100889 -0.7551582 5.347898 -7.0927205 -0.79695606 3.5743153 -9.62573 -9.031699 1.8540555 4.870686 7.043891 -9.929626 -8.839922 -4.6825337 12.362219 -9.917194 4.5988545 2.8897648 -0.3072576 7.938651 -6.20986 -1.4226525 -2.4229376 7.326754 11.771704 4.320456 6.0177174 -5.7668486 -1.2306695 8.741397 -14.865433 11.295168 6.119001 -4.09212 8.473713 3.4524617 -0.47050473 -13.263116 2.3388457 10.065759 2.881127 4.9982715 4.4154916 15.784632 5.5817885 -10.539404 0.8099293 2.4316232 6.591449 1.8137658 -12.018701 -9.070183 6.446634 -6.419182 -0.3751216 -8.370397 -2.8090034 -9.369466 6.5205717 8.328435 -2.555302 4.273895 8.548281 11.123604 -3.9755688 -5.641208 3.0365853 -6.3254194 -7.8303695 -15.698523 0.38210005 11.661265 2.559349 -5.9329906 -3.3537922 -0.14228216 8.753617 -1.5818479 1.0956688 -5.4159255 -5.651224 0.9754289 10.089959 -6.662334 -2.7397137 -4.247182 6.718324 -7.7979946 1.2719783 8.919242 2.293652 -5.0932484 2.5177422 4.5755086 5.3697577 9.338468 9.513667 5.393134 -9.578841 5.3027887 0.7909734 10.488052 0.58787775 4.1007557 4.775405 2.912108 4.62817 8.1905 12.084885 4.2071056 3.1385753 8.369568 -0.62400305 4.2249045 7.450513 0.8424387 -3.687136 -10.175679 -10.740408 2.1124592 2.008643 -0.03396432 -4.0762553 4.571488 4.5107584 5.405438 -4.905255 -6.10737 1.0283175 -2.8476267 -9.654916 -6.054854 4.9798026 -0.9763493 11.127818 -1.2479872 -0.23455235 3.4114401 -4.7048097 5.306506 3.173003 5.4294086 -0.026435466 -3.0216053 -11.840598 -6.956332 1.7823513 -4.6247454 1.5687108 -6.4196644 -0.8248743 -4.268095 5.710394 -5.365811 -5.5726633 3.608529 1.2437654 -3.5881426 3.4442377 1.06727 10.070899 5.9829297 -3.9650402 1.4960675 2.6259136 -8.979911 1.3294805 -5.681807 1.1345272 -2.1348655 -3.899371 3.4127789 -2.1533585 6.648597 -5.2603126 -2.162758 -3.427403 -5.524514 10.565989 10.107277 -0.028235324 -2.429606 3.1411378 -3.1080465 -8.124937 -14.019718 -3.0037303 -2.4282405 0.91487575 1.4985428 -7.6630664 -15.830797 -1.2368684 12.363614 5.4955797 8.279971 -1.2499676 17.862532 2.1176555 -7.2433023 -17.962454 0.41528922 -3.3077028 4.350841 7.8682933	24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 24-methylenecycloartanol in which the alpha-methyl substituent at position 4 has been substituted by a hydroxy group. It is a pentacyclic triterpenoid, a member of phytosterols, a lanostane sterol and a 3beta-hydroxy-4alpha-hydroxymethyl-4beta-methylsteroid. It derives from a 24-methylenecycloartanol.
49798945	1.49595 8.551043 -2.7425923 -1.0371426 -5.805302 -7.54205 -7.1474614 -0.6731026 5.504922 8.275986 5.835406 -6.3117065 -2.2965083 13.805439 2.9800684 0.18348965 13.447826 -2.6502333 -18.007645 5.5962505 -1.1075957 -16.428114 -9.511859 1.5391743 -8.111272 0.752198 -0.23669058 11.630613 1.363071 -7.002135 2.3618233 -3.0288272 0.11224598 8.192426 10.9407 0.7524068 -2.6900249 6.949882 -4.2722936 -2.1250346 -6.475722 3.5811944 9.798863 -4.697301 -1.2076252 -6.354978 -0.118634105 -0.18101041 -1.9938234 6.846773 8.517007 -6.0003476 6.8254023 0.9295139 4.212805 8.441564 -4.8366327 5.915742 -0.8547171 -0.5742103 7.794539 -6.469073 -6.1728787 13.81839 -3.0988853 -3.4845657 6.518767 9.851845 1.3755498 -4.056131 -3.8553286 0.110507846 -8.1749 1.1630379 5.1588297 -2.3266888 -5.6782756 14.5255375 4.493518 7.8036118 -3.2894418 -2.6230066 2.7027848 8.869522 0.4795028 -5.9389806 6.147253 -4.750206 12.051014 -5.898507 2.0320628 1.3541069 -2.8283346 0.40360504 -5.8633595 3.6106389 4.385282 4.86025 -3.4788618 -3.471578 2.7799015 -8.631047 -11.440439 0.15159409 12.318458 4.566266 -1.0122371 -6.140186 -2.5729735 5.319475 -7.701306 3.2287526 3.0678198 -3.3196719 11.9122925 -5.1484303 -2.8109527 -2.4787843 7.501301 6.327178 2.3537936 1.7158005 -8.044193 -2.9827476 7.752148 -12.41676 9.209825 2.654222 -5.4046087 7.886806 0.20137832 3.2750669 -9.137822 3.5550034 16.099274 4.449182 5.258819 1.8242975 9.084827 11.111529 -1.7500951 -1.6923906 -2.4538665 1.9459171 6.2060347 -4.128625 -7.246044 5.1627684 -8.108744 -3.9803836 0.987506 0.013175741 -12.568805 4.397178 2.6441863 -0.11606477 9.978995 4.8974924 5.4594884 -6.859133 -5.783785 3.273747 -3.8529763 -3.5632846 -4.0144916 0.03796994 16.408823 5.446631 -10.279504 -6.391212 1.2544708 7.3774595 3.7619898 -1.7326201 -4.06532 -3.091466 3.660131 6.001837 0.13440463 6.1708283 -6.989154 2.2805903 -11.351463 -1.9920411 2.6637175 -1.5526873 -7.0288363 2.7333755 4.734921 -0.35335022 6.2620845 3.7289782 0.9454823 -1.6054895 2.95781 1.5194372 9.137562 -1.1082356 2.5291212 4.665975 0.54791176 -2.6194987 2.0205286 10.120089 3.3176856 1.5415645 5.374966 -3.282241 5.500743 5.4454055 4.000601 2.1834075 -2.8009186 -8.681705 0.81613195 2.6452532 -0.02428706 0.8313072 0.5465465 0.341495 1.7800956 -9.404504 -1.817548 3.3623004 -3.3086517 -9.465856 -2.1496065 -0.2945866 2.7643614 0.96199566 3.045854 2.0768008 5.945517 -0.72894514 -0.5125044 1.6772543 3.3809423 -0.20888048 -4.7730927 -10.0703 -5.1728654 -2.78683 -9.011728 2.2106822 -1.2218084 -5.2811604 -1.0328362 0.2920827 -4.1696744 -8.230181 4.7744055 1.7054771 -5.9660716 5.240538 2.3518891 7.3453965 3.963116 -4.747856 -0.32623878 2.2857754 -7.572676 -2.612642 -3.094573 1.180921 -4.3236504 -4.0051146 3.975511 -1.4769492 2.7511692 -0.48520675 1.0957762 -2.7127054 -3.7597468 7.1846657 7.592312 1.0006146 0.9125198 5.8034167 0.45531246 -2.6366274 -12.047613 -5.1243143 -0.8335773 5.877085 2.870857 -7.8868895 -11.164008 -0.1391505 9.875791 4.0652046 1.1197616 -4.4098377 17.99842 4.3139014 -3.9822931 -14.323869 6.313956 -4.5509753 2.3055263 9.889726	Eurycomanone is a quassinoid isolated from Eurycoma longifolia and has been shown to exhibit antineoplastic and antimalarial activties. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a secondary alcohol, a tertiary alcohol, a pentol and a secondary alpha-hydroxy ketone.
70788997	1.5954633 9.806173 0.26922944 -8.594334 1.878438 -12.441126 -5.8945007 6.8112164 -4.333609 3.6280215 10.533089 -11.4515 1.2001215 -0.93878394 -0.40151185 -5.378962 -2.326287 -1.2766616 -9.163065 5.0553 -10.232471 -8.882695 -2.4355361 -8.980878 -5.103734 1.7561494 2.8476636 5.556771 -4.932783 -8.7833395 -3.0666022 -5.547344 1.9227375 6.835032 2.2236702 7.9247046 -1.9675784 7.974145 1.7823372 9.78525 -5.125693 -2.9460738 -1.2498326 -1.5256667 -7.498367 1.8197628 4.920145 -0.1724711 -5.153925 4.8508697 9.436079 0.7584857 2.900315 7.4151773 4.612818 -2.6173434 4.251811 -0.8030678 -5.8061833 -0.9323445 1.793534 -2.8587902 4.657263 1.6398121 -2.2889287 6.4736133 6.8247323 4.0155725 0.33782154 1.1759292 2.6617088 -0.1280157 -4.553588 2.517275 -5.0088434 -3.7200487 -3.6424763 2.5926914 8.601623 4.225049 -5.652922 -9.435642 -4.6892505 4.737439 5.5968003 -6.4479227 -1.315986 4.587112 6.509999 2.5344436 -1.1672794 -0.1780256 -1.1617825 4.108635 -2.0133388 2.6046386 4.4398894 -4.8330836 -4.891651 2.582327 0.25936222 2.5206857 -6.0362763 -4.228061 -3.66541 -2.0593705 -1.0523442 -4.214264 3.3305132 5.0922103 -11.11395 -3.7541268 -4.973297 1.4069598 2.200897 -3.4554381 -2.1067567 3.401033 3.1676693 8.237499 7.085121 -1.0918581 -7.2698197 -7.503791 7.9309616 -6.9073787 10.983541 11.433162 -2.523835 2.4994793 6.1653557 -4.1727304 -8.625319 7.625504 4.4334517 1.5355515 -0.8201607 -7.75548 13.379529 1.2954011 1.8087626 -3.456501 0.039038777 7.8008924 12.69758 -8.940286 -1.5639911 10.043493 -6.0188026 0.330306 5.1437597 -2.5487378 -7.923001 -0.84901243 0.9503684 0.07572009 8.706282 3.662781 4.8896866 -1.9819828 -10.421008 0.57244456 -7.137483 -4.63269 4.9096646 -7.0543013 11.981311 7.1035347 -9.790847 -4.4880943 1.4452752 5.813261 5.505116 -3.0418055 4.506179 -3.9845629 16.204258 9.452908 -10.204523 -7.3254523 6.425502 -1.8877681 -8.1325655 1.2259071 4.433967 4.67673 -6.9048815 3.9903343 3.557317 3.9548492 9.454916 8.2927 -0.23949754 -4.9380865 -10.309497 -0.109964736 4.750803 1.907649 -0.05640363 -1.8939825 -7.803759 -7.743452 4.3310947 6.705308 -0.8656869 -2.502501 4.8900857 1.1035147 6.6574726 8.234072 -3.2016432 5.5949492 0.5320449 1.2937974 4.5885005 -0.6448564 -5.8869376 -1.0332444 1.9504833 -1.1645551 1.4222637 -0.4795763 -8.756133 -0.017036289 -9.14832 0.20214675 8.092539 -4.401782 -2.9029934 -1.4555632 -0.30294627 7.528939 -3.9160335 -2.980125 3.1365263 3.48848 1.132483 1.3151371 1.7714266 1.972738 4.817995 -2.9333494 -3.7763271 0.33859167 2.9758146 -4.637575 6.0015745 0.27139032 -7.3943257 5.3996606 5.1637836 7.367346 4.899788 0.747692 -7.7904615 -2.5134416 9.918675 -6.2832227 1.9850756 -8.314395 4.5140142 -7.2237163 -0.67402905 2.1981301 -1.1694424 0.38965648 1.9784977 4.758873 8.069049 0.62409717 0.44075072 1.1366225 7.916588 9.604114 12.765056 -3.636184 4.8471613 1.4065387 2.404241 -1.5201199 -10.028339 -3.5234618 -3.061422 3.8110235 9.172863 -1.3001051 2.3661413 -1.1107181 3.544911 -2.2830405 13.200904 1.7464567 6.207236 -6.349593 4.6679225 -5.213606 1.4557081 0.046283007 5.10672 4.531013	Dnp-Nor-Gln is a dipeptide consisting of L-norvaline substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.
86289437	2.4882822 11.712846 -5.465643 -6.214819 -7.0770326 -17.730627 -3.5859568 0.7029517 7.4563 7.3967953 10.678307 -10.201858 -7.8230915 22.748089 7.042783 -0.89314914 16.956377 -1.9329463 -33.74518 15.149579 -7.946784 -19.768911 -9.839375 -4.22035 -8.116729 0.037235945 -3.6330318 21.02587 0.9933525 -11.505219 4.369719 -3.9921064 0.36233175 15.900598 21.66312 0.7727834 -8.34449 16.146997 -5.040606 -6.7008333 -12.870229 5.939165 2.6006494 -11.79941 0.7427132 -5.8292456 6.2276444 -2.4558823 1.867267 20.742714 14.107385 -11.771171 13.4828825 5.036583 9.8675165 7.21281 -12.320466 3.137744 -12.944108 -1.5267636 0.9431265 -4.3272448 -6.994777 19.037151 -6.4407754 -3.596804 7.283237 12.148821 0.032181174 0.5781073 -1.6499158 1.9361805 -14.564411 3.285561 0.68591344 -11.579214 -22.88731 22.605095 14.380532 18.098425 -13.337243 -8.045636 -2.1045296 9.676684 4.1569524 -9.229363 7.0228825 -8.439887 21.402603 -10.543243 -1.5881788 0.9911825 -4.9056845 0.78357893 -7.9330163 6.4183235 5.282511 2.2252889 3.1453621 -5.977942 10.415243 -17.586643 -21.160915 -2.1880853 16.921106 7.2991843 -4.23014 -13.101204 -6.4088836 10.419605 -13.96865 -0.18116668 1.3942544 -2.692558 23.575619 -9.934463 0.9643646 0.41509303 12.880235 11.118859 11.69795 4.3800087 -15.690411 -3.169216 18.004015 -29.50892 24.144772 7.715337 -12.687584 11.174556 7.359115 -0.33279276 -27.821228 17.319683 29.929138 12.380431 9.9791 -1.5007457 14.412636 24.486164 -11.111822 -3.6480503 -8.055719 4.0685134 19.432419 -6.4716816 -10.852592 17.508358 -18.56643 2.9716847 11.112011 1.9953634 -27.977133 4.8174686 -4.0817947 1.8109733 23.070328 9.307266 9.474519 -13.961956 -18.572674 2.139658 -14.1864195 -0.9112274 5.5145063 -8.129802 33.269608 16.086168 -18.732025 -7.664193 6.3195 14.667655 9.238678 -2.7239962 -5.6579747 -4.7263784 11.758511 11.813183 -3.1069274 5.044212 -7.063799 2.6378953 -15.720393 -3.849735 1.2204556 -10.361938 -9.887191 4.4916143 5.274515 0.06464755 4.6597633 9.337032 2.9478374 5.4445577 -4.482392 -0.6330533 8.235351 -4.9412317 0.44335806 8.271567 4.1137085 -10.128468 7.7545743 17.800919 9.811548 3.2858727 -1.117715 -1.3414584 3.500441 9.416304 0.017730057 5.058107 -4.878168 -7.557301 0.522166 7.6604795 4.5135417 4.052746 -1.8407099 -2.7925184 1.3630817 -11.966959 -1.1652547 7.615056 -11.377736 -12.290919 -3.918247 -4.4964905 6.175334 -3.3332782 9.46336 8.271587 8.932732 -1.8986888 -4.241933 3.3723712 5.617913 -4.044458 -10.046055 -11.799354 -4.3366966 -9.903887 -8.835002 0.42247215 1.9117129 -5.6430573 6.92568 -1.9670655 -3.6367326 -9.097193 7.6617146 7.02285 -0.85633206 6.89204 4.4467907 6.799828 7.5133276 -18.479025 1.8233356 -1.351306 -8.248757 -8.134059 -10.332408 -3.2575123 -5.2626424 -2.812845 4.706111 3.08547 11.921404 3.2001286 6.0938873 -8.712759 2.9961247 12.706114 21.947922 1.6322058 4.4281306 -0.9795409 3.695056 -3.0018804 -18.092768 -15.882577 -7.1181474 13.236392 9.473411 -16.94748 -5.0765743 -6.7870297 19.99234 4.7512574 -0.69997513 -7.6217484 27.501095 -5.012924 3.0160468 -22.21699 4.1194987 -3.931553 6.604826 14.681068	Aclacinomycin A zwitterion is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent, an antineoplastic agent, an apoptosis inducer and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a conjugate base of an aclacinomycin A(1+). It is a tautomer of an aclacinomycin A.
70713	1.1058216 1.2488441 -1.5127553 -0.27270648 -0.89284176 1.213222 -1.6824635 0.46899155 -0.28905636 0.529748 1.9131109 -1.100263 -0.13550892 2.6417408 0.19776183 -0.33602196 1.5762773 0.17173389 -1.4759582 1.6245613 -0.8454486 -0.9407559 -1.9848908 -0.611658 -1.6947616 -0.2176353 -0.9544449 2.0134048 0.7500284 -0.6755665 1.3715563 0.26545075 1.2213858 2.0850601 1.890643 0.84646845 0.44255096 0.63831896 0.46340477 -1.8421144 -1.0438318 0.30037653 1.1731111 -0.46949202 0.21805222 -0.70189273 1.9124222 -1.8434043 -0.03107886 0.555346 1.257809 -1.148327 1.1772872 0.9905602 0.20961672 1.1763027 -0.18990539 0.10107562 -1.421071 0.059315577 1.2516197 -0.98681664 -0.30282044 1.9884456 -0.3679239 -0.011120327 0.18538588 1.3019564 -0.034109276 -0.5119312 -0.44573325 0.010353684 -0.74021953 -1.8062375 0.4003799 -0.017535582 -0.76962835 3.2204905 2.617051 0.7666182 -0.5667885 -0.8059448 1.3773725 1.8397034 0.24431954 -1.0184098 0.600334 -1.5804666 3.2254725 -1.9107593 -1.0198463 -0.65113086 -0.4841913 -0.85556155 -1.8044899 1.3262466 -0.39373666 -0.007927924 -0.13557476 0.29429868 0.67813265 -3.202907 -1.6632018 -1.3966471 2.114237 0.68727875 -0.2821378 -0.52876323 0.13199621 1.1900152 -0.6531295 0.58181185 -0.32085752 -0.951985 1.9559064 -1.6078136 -0.70861566 0.09908704 1.2112671 1.5474244 0.028427705 0.3219455 -1.0136471 -0.31413028 1.6048615 -2.4116879 2.658545 0.81052756 -0.05917215 1.5720823 0.0020545349 0.35918123 -2.9157171 1.0260944 2.3983793 0.6696305 1.580653 -0.24384132 1.6945161 2.234189 0.20183781 -0.2838393 -0.31074935 1.5059391 0.19111753 -1.1688248 -1.4427364 1.9037431 -1.9767278 -0.2803393 -0.54984784 -0.09093775 -1.7041175 0.045906886 0.019831695 -1.1286337 1.3286008 0.15957525 0.32919374 -1.943247 -0.7454007 -0.35769984 -2.0376778 -0.23925719 -0.03515899 -1.0849068 2.3104 1.4864976 -0.04956433 -0.2929548 -0.5392529 -0.5188309 1.3880264 -0.56305194 -0.11823774 -0.2920713 -0.1906785 1.151462 0.059209306 1.212174 0.21636193 0.52720255 -1.2576451 -0.022969536 0.81791055 0.5152451 -0.7247908 0.72939175 0.06286419 0.1223928 2.1638544 0.37198216 0.09527639 -0.5314186 -0.45011923 -0.63384914 0.3180364 -0.9318751 0.6030333 0.09571084 1.0331506 -0.06370064 0.5021633 1.5609899 0.020247616 1.1273086 0.114955485 -0.7447191 0.12889731 1.4011196 0.380319 1.3287698 1.2673767 0.13347688 2.2333574 0.52483845 0.45986354 -0.91600215 -1.7711586 0.76153815 1.7859104 -2.7304997 -1.4330864 -1.0273552 -0.9480498 -1.0187647 1.5860517 -1.6002601 0.60411084 -1.1016526 -0.64715827 0.8433018 1.6588509 -0.4800215 0.91789687 1.0443335 -0.9151944 1.4142681 0.13647652 -0.27263173 0.45238492 -2.8224056 -2.6965935 1.0539415 -0.9094949 -1.3270954 1.9656743 0.8707541 -2.1376753 -0.68659115 1.1097611 0.8754537 2.462799 0.34249198 -0.7870861 0.45838535 1.4512919 -1.6276557 -0.3698136 -2.3621085 -1.3447672 -0.24239142 -1.5109363 1.5490559 -2.5559099 -0.63885224 -1.1356432 -0.38414264 0.9175955 1.5853757 -0.9171909 0.35451266 0.6722044 0.5674119 2.4004679 -2.721705 0.15421829 0.6040104 -1.3689138 -0.6594203 -2.2940176 -0.99328965 -0.80996895 2.0115817 0.99499494 -1.7761357 -1.0592916 -0.3805356 0.7548028 -0.36453703 0.60993403 -0.39714867 1.7877593 -0.9649273 0.7360587 -2.5552492 0.20686114 0.11861591 -0.9978132 0.98818994	2-methyl-2-oxazoline is a 5-membered heterocyclic compound, which is substituted in the 2-position with a methyl group and which is often used as a monomer in polymerisation reactions.
6078	1.8679898 5.528869 -0.42654043 -5.6467586 4.431009 -1.9132764 -6.8714747 4.5430827 -5.2784476 4.5918055 8.709188 -7.438924 0.6857861 3.6062465 2.4512877 -6.0825515 2.1607747 1.3484809 -10.08589 4.2045584 -5.7571034 -2.8309133 -1.8425908 -9.285738 -0.5085954 2.1726563 -0.11791782 7.4598207 -3.7330601 -7.391799 0.6847222 -4.8380985 -1.4471265 5.9369273 3.5237436 4.4359455 1.7181191 10.253598 -1.0062033 1.2449098 -4.3368335 -1.6184996 -1.0139817 -4.490917 -4.4654393 -1.423768 5.4490657 -2.8773334 0.5478318 5.6216598 7.3193865 -0.2982383 5.4687395 4.5135098 0.8623204 -4.318403 -0.5839822 -4.015502 -4.962097 -1.0125501 0.0681089 -3.138452 1.037721 6.9615703 2.5316699 1.085048 -0.26600572 -2.2530246 -0.63677627 4.5318155 -1.4568496 -1.6172785 -5.865333 1.9782981 -2.2001493 1.2834139 -2.938252 5.375485 6.0870237 6.370745 -0.29397705 -2.321327 0.4460886 3.9930055 -2.0696225 -1.6656957 1.3172445 0.24817908 9.7415 -2.2790742 -1.761171 -0.6983833 0.92938644 0.28428605 0.52740985 1.4192563 1.0706874 -0.39876986 0.37019593 2.97653 0.2380866 -1.0884166 -5.216984 -0.38599628 -1.8630482 2.5708373 2.6640375 -3.9622366 0.23170558 6.9132013 -4.862793 -2.4787161 -8.378971 -1.3757474 6.377282 -1.1358786 2.9425697 3.83243 0.5564308 7.5628734 7.625168 -2.1035285 -5.533078 0.0029444434 7.7388954 -10.440785 9.912276 5.37641 1.4081504 5.57619 10.13146 -4.2019596 -8.774978 6.8461914 6.482099 3.0524843 0.775464 -1.9946946 6.184187 4.7807264 -4.960326 -1.755051 -2.3420298 2.751752 7.4581046 -8.043931 -1.4056362 5.5253 -8.113693 3.087483 6.424523 -2.1488101 -10.91717 1.8491486 -3.880448 -0.787259 4.864858 2.9875631 6.5564523 -6.482642 -5.0679307 -1.7226893 -7.7826324 -4.283201 9.203561 -3.0265687 8.19922 7.31517 -6.7361903 0.9740134 2.4821851 2.7102056 4.776302 0.72548 1.6383653 -2.5834334 7.1975293 3.6193604 -7.732545 -5.698023 5.3592834 1.47599 -2.8344674 -1.2843059 4.7558513 0.011843964 -6.144771 5.1631203 0.32403433 3.0312505 4.979488 2.8791642 -4.3255024 1.3917623 -3.2553105 -2.4017406 1.4243015 1.5907655 1.0269128 1.1625184 -0.8478184 -8.433936 1.9100105 5.4053526 -1.5252635 -0.8101485 -0.056168146 0.029030494 3.5952508 3.9645627 -5.0887203 4.174445 5.8887696 -1.9333466 4.3153877 3.3209333 -4.349793 1.2982458 -0.43116325 -1.9017003 1.9383489 -4.171831 -7.3477936 -0.53170645 -12.324301 0.6976295 3.3096542 -2.849951 1.0190394 -1.6399167 1.6232643 6.5330405 -0.6896393 -5.084454 -0.09655714 2.801919 4.694003 -0.48513612 0.14710326 1.6068099 4.1908827 -2.7767763 0.86644256 -1.464982 0.06530758 -1.7382776 5.3907585 0.61987615 -5.019232 3.9338245 5.5292935 5.040858 6.1574974 -0.2871227 -3.9702666 -1.4848268 5.421743 -5.318463 0.14814293 -7.9339843 2.7439263 -2.7987347 -7.0187597 -1.4255493 -0.12425098 0.7413062 -2.5043395 -0.20010291 5.736373 3.0004091 2.3288522 -5.046773 5.2283177 6.9279785 9.999618 -4.555533 1.0939242 1.439616 1.6184484 -2.5253382 -5.8777556 -6.5268846 -5.3477383 4.8510118 7.4240813 0.14469409 5.7525916 -2.6993117 4.5373836 -1.2970175 4.4638824 1.9276211 7.499154 -5.1357665 3.9847383 -8.24388 1.4977956 3.4435155 1.0544641 4.9213257	Cinchocaine hydrochloride is the monohydrochloride salt of cinchocaine. It is used in creams, ointments and suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. It contains a cinchocaine.
21625900	8.102995 2.8096197 -1.3628778 -2.1789746 -8.130557 -0.84379363 -4.4977317 -1.3876722 3.4149818 11.211127 12.057263 -7.2092724 -3.2077293 15.1970415 3.2298458 -1.5601059 21.185003 -2.5841382 -12.369083 3.8042762 -5.2808504 -13.736166 -8.158518 1.4736205 -11.651338 1.8876858 -0.51246905 21.419548 -1.7921162 -8.347874 3.0235791 4.2497053 -1.6217073 8.978267 13.382322 0.32952917 1.1391158 4.866638 -7.898776 -0.0391479 -6.810517 4.9132676 17.612875 -6.311186 -3.2016885 -2.2144978 4.357996 -2.664281 -1.5648074 5.162154 6.145094 -6.510099 7.3694286 -0.9150501 1.5441992 15.629484 -1.0274518 9.113552 -1.8837261 -1.2492558 11.815506 -10.197322 -2.4090776 16.52814 -4.60646 -6.0701056 5.533273 6.002524 4.107702 -4.552461 -9.6773205 1.157822 -9.646658 -0.6296689 8.763929 -4.6693063 1.1934221 12.273404 6.39161 5.1636205 -3.5812473 -0.51041037 -0.44249725 11.007577 2.9053185 -8.023918 5.506562 -6.4471283 14.559378 -5.5737123 6.339416 -3.382082 -5.3810954 2.8004112 -1.7141212 9.66534 -0.9385434 7.119056 -4.882099 -2.586112 0.7438012 -14.035333 -6.6754475 3.0429835 7.8819723 7.78185 -10.453091 -9.748011 -5.0885143 12.2480955 -12.1321945 5.52375 4.560232 -3.5083745 8.768013 -6.5917373 -0.90514815 -3.9202356 6.501006 11.588629 2.115426 5.423113 -3.2383428 -3.5456634 10.282737 -15.112494 11.691164 3.651388 -4.1739645 13.899293 1.6517336 0.49621975 -12.484918 2.3869355 10.512108 4.7272987 6.3517904 6.9256864 11.528457 9.864064 -10.429253 -2.2925234 1.4302993 7.1070895 0.79834485 -8.816195 -10.199387 7.271221 -6.4108725 -1.8487633 -7.26024 -4.6845927 -9.989636 5.6005936 6.0143657 -3.0229418 3.6240625 5.330339 9.402575 -6.0960007 -4.084871 3.8432012 -9.910287 -6.297492 -17.577353 1.1613599 11.993751 4.335804 -7.1863155 -6.714554 1.9602466 8.149294 -0.25918275 1.1232433 -4.624729 -5.494108 -2.4462662 11.234294 -2.972973 4.529813 -3.814293 4.846051 -9.282502 0.7422329 6.4192185 0.25380957 -5.9373426 3.5131545 3.1260881 2.8728058 8.63265 5.9581847 6.339476 -8.613122 8.600411 3.136857 8.740767 -3.8070164 2.4857478 5.211206 4.620364 2.490585 6.4465494 10.806572 2.9975994 7.3568354 7.032387 -1.5883445 3.1495178 6.6935005 2.0218446 -1.003442 -8.708586 -9.194071 3.879216 2.6258059 1.961426 -3.1816156 0.27174222 5.718512 8.861344 -9.138294 -6.045284 -1.1193535 0.49632215 -12.171812 -3.3565714 2.2899504 2.0516987 8.3065405 -1.7356479 0.051772326 6.127685 -2.4677315 1.6095774 3.6285634 5.311762 0.7580768 -2.1101656 -14.157466 -6.013386 0.70715475 -7.5225434 2.0202186 -8.342284 -1.3083705 -0.8350791 8.992117 -5.269652 -6.9886837 2.8168662 4.4734926 -1.9972062 2.9330099 -2.338265 11.371047 6.738408 -4.405294 3.0072708 1.3651403 -10.183809 5.589448 -7.3880615 0.104073375 -6.7484417 -7.6899877 1.8610828 -2.6901584 7.5132875 -2.0591753 0.96525204 -4.359474 -4.9766436 12.533635 10.272704 -3.118556 -4.7437086 2.8587437 -5.241053 -9.021681 -16.454342 -4.9484997 -2.077632 1.7408755 -0.54377663 -8.878617 -17.742622 -0.69194585 15.260763 7.401167 6.8804708 -2.7462027 20.094658 2.468663 -7.3726516 -17.321991 1.9346149 -1.4906242 2.3960464 7.2728276	Cabraleone is a tetracyclic triterpenoid isolated from Aglaia foveolata and Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a tertiary alcohol and a member of oxolanes. It derives from a hydride of a dammarane.
91460	1.9558978 1.9978156 -1.132866 -0.6697019 -2.4855042 -4.892275 -2.5444424 0.2788887 1.7626103 2.1647592 -0.0095191 -2.1457705 -1.838541 3.2728772 -0.74482 1.3912512 4.484945 -0.5179478 -4.1806526 4.8202496 -2.7976122 -2.0157392 -3.190752 -2.6860526 -2.682806 -0.44868973 0.5342092 5.1889405 -1.1596699 -1.0646775 0.2436171 1.0215678 1.0395759 3.757479 4.788862 -0.3238827 -0.36050615 1.4394996 -1.2084038 0.54423416 -3.7325392 2.9525738 3.1283972 1.3962674 -1.2745395 -0.3791986 1.3882244 -0.21132098 -0.008195102 2.5332994 2.1101627 -2.5023534 1.6580194 -0.26211756 0.9883529 0.68470144 -0.60027516 1.8558427 -2.1247544 -0.9163054 2.1510766 -2.3795042 -0.45039582 5.247515 -2.700997 -0.64859915 0.001830548 2.2484694 0.97373015 -1.2949891 -1.1748097 3.1125984 -3.0112991 -0.54465884 0.8155813 -3.6145842 -3.8399577 4.566447 2.2250903 2.6433945 -2.3948176 -2.4023767 -0.70756465 3.8895192 1.5258394 -3.9959486 2.2060483 -0.6619351 5.0087533 -3.2600193 -0.01612629 -0.81990534 -0.70866823 2.1554668 -2.2184107 1.8949149 -0.6137537 -0.89392424 -0.8804585 -1.9230708 1.4981747 -2.931933 -4.661344 -0.11042708 3.7229352 1.4584078 -2.923862 -2.413169 -3.8384447 3.745249 -1.1457771 -0.16192564 2.4000125 -0.75216585 4.8461504 -5.1331234 0.0010535866 3.2545624 3.8278508 2.0201766 0.24751593 0.12117528 -2.6386545 -0.7144429 2.678787 -4.643726 6.218401 2.690067 -3.2940116 2.5958724 1.7491343 1.5402226 -6.231173 3.8806846 6.401359 0.7116668 3.3711715 1.4673982 3.5770564 4.275378 -1.622613 -0.1162681 0.100180246 1.3061249 4.116908 -1.3958097 -3.67371 5.8833265 -2.2858262 2.1571012 1.4307113 0.25398192 -2.9716623 -0.15530956 0.88509053 -0.34740084 4.884516 2.6291578 4.117092 -2.1231918 -7.344147 -0.8536677 -4.759624 -0.33372626 -4.0399547 -4.090112 8.539163 3.007633 -3.4913661 -1.7278291 0.06174191 1.2514728 3.6354272 1.1278749 -0.74291825 -0.19650769 1.9780422 5.676803 -1.1905581 2.0372798 0.5517817 0.8683742 -3.4022722 0.18928564 2.4207923 -1.8480065 0.6246413 -1.9160912 0.29128012 1.5522934 4.6792564 2.1576252 1.9126238 -1.281723 -0.37035355 2.6955183 1.7599835 0.5486778 0.6367896 2.8233032 2.3349192 -0.278955 1.7901912 2.7771537 2.1517787 2.7640963 2.0771565 -0.43654907 0.27042818 3.6799817 1.7374299 -0.4894858 -2.1705136 0.4214746 1.4218185 3.0814466 0.095879406 -3.042696 -1.4260234 -1.1194538 1.4255842 -2.9776697 -1.6907243 0.5364945 -1.7445801 -2.9980204 -3.082898 -0.09615748 -0.6651868 1.2652575 0.89539605 -0.036429286 1.2672482 1.1006184 -0.008520875 1.9736966 2.2994835 1.1929197 -1.6985704 -1.4747868 -2.3754091 -3.4127018 -2.6564505 1.8079815 -0.827847 -1.1751493 0.58386475 1.6451528 -2.2895684 -2.7081447 3.2641904 1.3422374 -1.0525123 0.5229161 0.16870889 3.5275848 2.841302 -4.808751 0.0101368055 0.20559181 -2.6827621 -0.171709 -2.125054 -0.63285863 -3.3246343 -1.6901884 0.9115476 -0.74990135 3.2033522 1.3683058 -0.2767737 -1.0659499 0.34483665 2.1570582 4.7292323 0.12527606 -1.0282614 -3.5544538 -2.7849283 -2.1405609 -2.8192186 -1.4367018 0.46129763 -0.121450275 -0.81369704 -4.725553 -2.9348528 -1.2164297 2.5083241 0.5748942 1.7069306 -3.9816344 6.926997 -1.4533155 -0.7200123 -6.728096 0.36184487 -1.3986876 2.0671098 2.9798563	Ecgonine is a tropane alkaloid that consists of tropane bearing carboxy and hydroxy substituents at positions 2 and 3 respectively and having (1R,2R,3S,5S)-configuration. It is both a metabolite of and a precursor to cocaine. It has a role as a metabolite and a mouse metabolite. It is a tropane alkaloid and a 2-hydroxy monocarboxylic acid.
71581053	4.6226206 9.99689 -0.104085475 -7.503892 -3.1340315 -11.176369 -5.047305 4.878541 -9.791132 6.3473854 10.756169 -9.660252 5.6008983 2.555327 1.3592868 -7.2311716 4.635413 2.854554 -16.803549 7.783445 -4.749297 -7.9277143 -4.500169 -10.343004 -6.2443385 4.1625805 7.1927347 10.209098 -6.4082217 -9.984462 -2.7891843 -3.369208 -1.3759912 8.55423 12.4043455 9.267725 -1.1460233 5.864518 2.757598 6.9985447 -0.9615444 -3.0840225 0.38114354 1.300136 -9.437031 5.756876 -0.49023128 1.3667837 -5.4590564 1.433714 8.253866 5.9201064 2.2123866 6.9413013 0.91091394 -1.824295 -1.4548724 1.4615468 2.7927003 -6.2898436 -0.004952818 -8.303472 1.7071819 10.661164 -3.0701122 3.3828459 4.7531705 1.9892673 2.714167 -6.2139907 9.123083 3.5386655 -7.479064 -0.69742227 -4.317322 0.3365785 -7.561295 5.3765135 1.2922341 7.371342 -6.2651486 -1.0433183 0.58540475 11.191281 3.0329762 -4.2005625 -5.3343115 1.238907 8.374773 -2.317797 1.8674678 2.1168764 5.0873704 2.7574654 -2.1004803 2.7899299 -1.7768458 -2.0963438 -5.258987 1.9392014 5.6985598 1.1009817 -6.2028456 -4.7010183 -4.2083235 2.854794 -4.7917314 3.7042737 1.3400285 4.3899007 -3.5274303 -3.2756066 -11.298777 -5.2907977 -2.5613956 -1.4486821 -4.978137 8.163062 4.875939 10.714733 7.9940367 -0.52676857 0.69924873 0.9774722 5.991979 -12.48413 11.006133 10.630829 -4.8084655 3.4795058 9.189442 -1.0876291 -5.4312644 4.234591 8.723779 -6.210112 -1.0403236 0.46522945 16.138628 2.7872624 -1.1067075 0.9798147 5.1854053 7.559638 12.042198 -15.374322 -6.2950063 8.3758545 -5.3785405 -1.2516519 -0.9370118 -2.7579422 -9.903401 4.1061788 2.9840622 -1.8096105 1.5240881 9.075495 11.931714 -2.2234762 -11.8235 7.3230786 0.60091114 -5.6173 5.936509 -3.9028277 9.762311 10.231485 -2.7454088 3.0282483 -3.5777488 9.309303 1.034548 2.214527 -3.4506214 2.945218 16.821114 5.076318 -6.3376617 -7.1893964 5.9222965 -1.9574062 -11.179519 -0.13326466 6.861832 5.9443493 -7.8130474 -2.5890155 3.1960845 5.47893 8.434668 11.272778 3.7543657 -7.3672843 2.2631578 6.7649274 8.275609 2.5497844 6.9589906 -1.0665317 -0.951347 1.9896367 1.1625979 0.725842 1.1579696 -4.3152614 3.4008768 -5.398015 7.2648525 -1.8203615 2.0624192 4.781455 5.871685 -4.131474 7.990677 -2.3674188 -3.1070266 -5.622002 8.178475 -1.7919364 -2.5178738 9.695437 -5.962345 5.0755587 -14.817592 4.051675 -7.666858 1.823226 -5.5631475 7.1343007 3.5738044 5.282296 -1.7600516 -4.209802 3.328122 -2.6939642 3.86654 -4.4232717 -6.5712905 -9.745717 -3.0581942 -1.8343462 -0.40199524 -4.7550817 0.6528901 2.3674579 -3.600607 -1.7506384 -6.7332225 5.904516 9.529231 3.8320706 -0.6865097 3.0015714 0.21592468 -4.7036014 11.178393 -2.552208 -6.699353 -4.431443 4.4100676 -9.49339 -3.1673098 -3.2779324 0.91507995 3.981443 13.407023 -0.6718513 9.33048 -3.7875452 -4.7165647 -0.790739 3.260687 4.6047754 3.7609541 8.8950205 -1.358808 2.762741 1.7491231 -4.94147 -9.633145 6.0645423 -2.229536 2.8719459 8.311207 3.4983313 0.4480389 1.2457999 9.010306 5.137951 11.222042 0.35857427 4.070574 -3.085232 -0.6539492 -3.8439622 -0.22322106 3.2769914 7.798985 3.6293418	16-carboxy-Delta(13)-17,18,19,20-tetranor-leukotriene E4 is an icosanoid that is leukotriene E4 in which the isolated double bond has migrated into conjugation with the triene moiety and in which four methylene groups have been lost from the resulting carboxyalkyl chain. It has a role as a metabolite. It is a L-cysteine thioether, an icosanoid, a secondary alcohol, a tricarboxylic acid and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4.
11086022	0.468367 2.3531291 -0.07551488 -4.944144 -0.02023919 -3.782451 -0.97027016 3.9069674 -3.1748607 1.7013749 2.1940913 -6.7085943 0.07128194 -1.4896926 -1.426899 -2.6193945 -1.1090496 2.1577468 -6.4860587 0.29958838 -4.073126 -3.5073326 -0.65921104 -8.764712 -1.7930222 4.7240043 0.7741831 5.6734686 -3.8641157 -3.9288886 0.41018397 -3.1550422 -0.26094285 4.8128014 4.261122 4.6540093 -3.669792 8.8410425 -2.0316608 5.460096 -2.1906283 -4.895264 -0.5361184 -1.5627203 -7.186975 -0.19711259 -1.5339142 2.2957056 -0.47027895 5.0778995 4.400782 2.3745005 3.529538 4.1871686 2.9605906 -3.6932306 1.7488695 -0.5282807 1.0058682 -2.5681655 -1.2206279 -7.9311676 1.8285241 8.447459 2.6088297 0.26962194 0.72624654 -0.20182854 1.5705284 -1.116615 0.5409852 0.62222314 -3.4815478 3.4654374 -1.8791425 -0.7371478 -1.0554607 3.634136 1.1035053 1.8746549 -4.750636 -1.8144236 0.04272163 4.5299225 1.928968 -1.7682619 1.8752732 2.5028317 7.9610014 -3.4247005 0.47643775 3.5359633 3.3082914 -0.22884086 0.65064025 0.27868968 0.34103096 -0.27563244 1.8702748 4.522975 3.4839797 2.1138341 -3.9119196 -1.6809013 -4.864102 3.0146012 -0.6463559 1.945423 1.7110043 5.2924266 -3.064002 2.5487354 -5.4202747 -1.0203795 0.3708293 -1.288518 -0.45066196 3.081414 3.0149353 6.5756464 6.07804 3.1285355 -5.0780706 -0.15854165 1.2951741 -8.029662 4.644757 7.044816 -0.59449524 2.5699348 7.684363 -4.068389 -3.1267507 1.8822031 4.2653627 -2.0117962 2.1271489 2.2691011 10.18485 -0.98312646 -4.7954206 0.78555226 -0.187858 4.1311145 7.217672 -10.526622 -3.8202424 6.309089 -5.061571 1.2797935 1.8526111 -1.2330505 -5.857413 2.807572 -2.6928375 2.0843716 4.6663127 6.9732556 8.946689 -0.51124305 -6.752196 1.6138853 -3.1050203 -5.2665424 3.914076 0.11450875 4.9607663 5.697766 -2.556004 4.169343 1.7336205 5.670117 -0.3479183 0.42622057 -2.055871 -0.98152167 9.110491 4.135851 -8.336952 -8.912332 1.4536036 -0.23091857 -4.0875373 1.4684478 5.298518 3.574954 -2.3095424 0.8747523 3.6086 6.602326 2.8691082 8.295982 -1.7826556 -1.3184178 -0.68496 0.9817024 1.4554491 4.8480988 3.5722322 0.45731527 -4.9262624 0.11157814 2.3367214 3.2933805 0.6802605 -5.422052 1.1010959 0.14951468 0.9323774 0.6800486 -1.2377236 -0.15290639 2.3572543 -5.7527204 1.1375785 -0.96353996 -5.3927274 -0.9504043 6.021742 -2.3430853 -2.3444529 3.7000103 -3.4943058 3.8063333 -11.816673 1.1799715 -3.0473416 1.824522 -4.7830544 5.2720494 0.23489001 1.5746287 -4.306935 -3.108749 1.1189028 -0.16962159 6.865826 0.56768423 -2.8865066 0.19564657 -1.2916616 -1.3577434 1.7068086 -1.1334714 3.0177858 1.1137125 0.8855188 -1.8400387 -3.3621004 3.4514077 4.829018 -0.5796899 -1.5095876 2.2965581 0.2322475 -2.0235512 4.726575 -4.501386 -4.0200253 -2.1513445 1.0048298 -4.3368025 -0.39559028 -2.0390875 2.7870924 0.818146 1.7715482 -4.6505704 4.7418 -2.8027227 -3.2271254 -2.2886841 1.045733 2.159706 1.8459 6.6858406 -2.6386094 -2.5303476 2.98855 -3.349427 -4.688913 -0.19069996 -0.77410173 -1.4241053 5.7231026 1.5692472 -0.115787655 0.35950533 4.833676 3.2109404 6.124202 0.97579426 4.5567207 -1.3953304 0.7759949 -6.2886157 3.2316198 -0.4170963 3.8041193 3.8989396	(13R)-13-hydroxymyristic acid is an (omega-1)-hydroxy fatty acid that is myristic acid in which the 13-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a tetradecanoic acid.
4488498	0.5497842 2.003008 0.03490466 -4.434618 -2.9714031 -3.7602828 -0.75161606 1.6304046 -2.678455 3.3463035 1.3155445 -4.608762 0.15089175 0.9456898 -1.1466663 -1.8129373 0.54242146 -1.9143028 -3.8669903 1.2005943 -4.5712957 -4.7115 -3.099722 -5.004798 -2.6519504 0.7281841 2.4264054 5.923294 -0.9909583 -2.8982944 -0.9320587 -3.0947917 -1.8420298 2.3038974 3.652494 2.2073245 -1.5095795 3.684683 -1.3282703 4.034493 -0.62553346 -1.7374171 0.28835532 -0.8729601 -3.259069 -0.20761043 -0.3731749 0.36564228 -0.5685103 3.628579 3.930712 0.4570023 2.452641 2.6450403 3.082341 0.016188651 2.2509186 0.3783844 0.097516 -1.5121148 -0.058156922 -4.2396445 1.9360137 4.861654 -0.65267867 2.3190014 3.05192 -0.87720007 2.1658823 -0.13498347 1.6864467 3.6876497 -4.591033 0.0098162 -2.7610202 -0.57939494 -3.4715784 1.729002 0.9790078 2.0987933 -4.8032427 -1.138275 -0.92753816 2.3781683 2.7582088 -3.1674438 1.5176275 1.618692 4.276175 0.64906114 -1.2924341 1.418553 0.22930308 1.3721498 -1.3473775 2.0779161 0.2954377 -0.36049455 -0.7418244 0.35822868 3.453588 -0.59565073 -3.3965197 -3.60651 -2.5855947 -0.19703676 -3.43787 0.8435936 0.45931488 2.4970083 -2.3329005 -2.2746537 -4.6872387 1.1294961 -0.13803014 -1.5496625 0.4540128 1.3743681 2.432355 3.319045 2.733453 0.9759804 -1.4915749 -0.36848694 -0.7777268 -3.5630198 3.4121876 5.340257 -2.0729153 -0.081464484 4.789069 -0.99023885 -4.7693653 1.8546495 2.6015818 -1.1536834 -1.3767694 0.63221765 8.467757 -1.1169444 -3.3308969 -1.064622 -1.2674398 4.9212484 4.173307 -7.6263504 0.82571447 1.3347623 -2.771966 1.4424626 -1.6418307 -0.68037087 -6.336573 2.6519618 2.142294 -0.7006085 3.1056967 4.440618 3.5284197 -0.7154809 -4.587814 2.4669018 0.3652572 -5.6837115 -0.5338062 -2.2166739 2.6440468 2.4587061 -1.8107202 2.0197334 -1.3061935 4.1681376 0.16352916 1.1188177 -1.2553202 -1.7125553 5.600845 4.2130284 -2.4169748 -6.0728035 3.2621047 -0.33071947 -2.6122417 0.64631724 3.5379329 0.6208952 -4.4806814 1.75912 3.1997662 4.0557976 3.4365866 6.3676867 -0.23569532 -1.8189002 -1.6573968 0.16351348 2.958244 1.9694111 1.2622918 -0.07495644 -2.8987603 -0.34329444 2.254782 3.1207342 -0.4096761 -2.3824277 1.524375 -0.097740725 2.8741014 1.7640829 0.4199685 0.066771954 -0.9926838 -1.9782757 0.638228 -0.23742208 -2.4624693 -1.1992476 3.617218 0.039899945 -0.5976607 3.5506516 -1.734137 3.0359383 -7.3381596 1.0136731 -1.3959154 2.6839073 -3.6760182 3.0997074 0.6031598 1.3015946 -1.583995 -3.3305712 3.968768 -0.32056823 2.906095 -1.2988629 -1.4001971 -1.7297682 0.67708766 1.7515397 1.2083619 -2.7050974 2.802574 -0.2622911 -2.0761747 -0.14298272 -2.5917692 0.013391927 3.0143535 1.9364798 -0.7231436 2.4125657 -0.35801977 -0.72497094 3.7797766 -1.982903 0.37974077 0.4894774 1.0058334 -2.9972868 0.48835495 -1.9900634 0.16947126 3.5292566 1.8801855 -0.26860803 2.9992545 -2.1658292 -2.3684561 -0.60941315 1.2480186 2.3695936 3.3251317 -0.042692363 0.34518218 0.059233766 -0.21822077 -2.1309829 -5.4970927 1.2283422 -1.467028 0.44675535 2.9722707 -0.8783464 -1.0138497 -0.60186446 2.6369863 0.18492025 5.46672 1.6597191 3.314348 -2.84409 -2.0392075 -6.007759 0.040766753 0.8528399 2.367367 2.6428869	6-hydroxy-3-isopropenylheptanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 6-hydroxy-3-isopropenylheptanoic acid, arising from deprotonation of the carboxy group. Product of the hydrolysis of 4-isopropenyl-7-methyloxepan-2-one. It is a hydroxy fatty acid anion and a branched-chain fatty acid anion. It is a conjugate base of a 6-hydroxy-3-isopropenylheptanoic acid.
5281526	2.2108395 3.7813447 -3.853045 -2.1556234 -6.651441 -6.1437626 -5.205804 -1.1017343 0.784374 8.1108885 5.596985 -3.4368336 1.7212515 8.551565 2.592477 0.15955858 8.135313 -3.000175 -8.654268 4.851523 -2.2694623 -8.672363 -7.5935082 -2.7785506 -6.6715117 -1.6856632 1.8600255 12.508924 -0.3010294 -4.229385 -0.864008 -0.8932184 -1.7378626 4.493391 8.7326975 0.8925266 -1.0845177 4.59329 -0.5867814 0.30945218 -1.311312 4.934921 6.4170866 -1.6903307 -0.5034894 -5.204227 -0.16890952 -1.9731072 -0.93346703 4.9181986 7.220107 -5.023208 4.217752 1.3535937 4.4060645 3.4234598 -2.3568788 2.7067149 -1.6985708 -0.29191324 3.3496516 -2.3944778 -3.413744 9.232029 -4.375757 2.4148238 3.0285776 2.5505526 4.1971397 -1.9897449 0.04503879 4.145041 -8.073909 -0.034152985 1.9402543 -3.5358868 -9.0281315 7.624417 3.9442494 4.883873 -5.758326 -1.8821446 0.42343453 7.348703 2.833782 -5.638487 2.0356739 -4.350864 10.138324 -3.1247182 -0.4512844 1.711093 0.15759136 4.477844 -3.788251 2.134297 2.5414085 -0.8056959 -2.1598644 -4.0368075 3.6246705 -8.010988 -7.8119326 -2.3250456 2.2727697 2.7496073 -4.5416393 -7.9680233 -2.5558772 6.3965197 -4.4261885 0.57004935 -2.445452 -1.1509967 3.3556416 -4.6908054 -0.7564343 1.6921843 5.1353216 5.417193 1.3470043 1.0384774 0.14232418 -2.5381174 5.0361533 -10.156959 9.188408 3.5617697 -3.1108155 6.3657556 4.541434 1.0733514 -10.359443 5.2881913 8.232474 2.0729802 2.1256764 2.8544974 9.450495 7.7186913 -3.4411595 -0.6975613 -2.3497167 5.1805105 4.081417 -9.149765 -3.2248955 3.8648074 -5.4737134 0.2958861 -4.302905 -0.48109677 -8.797707 3.3519373 5.006687 -2.30492 4.4251633 5.8436136 6.8296757 -4.7622733 -7.8286037 4.1774793 -2.9671845 -4.0367255 -5.140583 -1.7371125 6.903271 5.11991 -8.368494 -1.1145107 0.282746 5.686639 1.0775766 3.7855227 -2.4525113 -3.2913575 3.2454805 8.158278 0.18788104 0.96002984 0.3075634 3.3703482 -7.157578 -1.9151556 3.4894953 -2.6235764 -8.868611 1.5257823 2.1425292 1.964757 6.289104 5.3048253 4.6307926 -3.1769688 1.9568129 1.1156435 8.342289 -1.1037292 1.938572 3.8260942 0.16059239 -1.6516608 3.6369839 6.0938773 0.71718794 1.9654012 4.1005497 -1.5751259 3.3454113 4.251082 0.43900037 0.43507096 -1.0149424 -5.13324 3.1423826 2.3085787 0.00034193695 -3.7381797 0.79165906 1.5960134 2.4738085 0.7121757 -3.4826078 3.2072723 -4.8319592 -1.6731403 -1.7939037 2.5720198 -0.49571234 3.6181438 1.3000587 1.4978633 3.3657587 -5.2234936 2.6595347 2.9545488 1.9297872 -2.749902 -3.4770513 -7.194844 -2.9227347 1.7310051 -1.5686823 -0.3609263 -4.428781 -2.3670597 -0.03112036 1.8339773 -3.2559006 -3.3678536 2.877738 2.4547806 -3.1543622 1.0633056 0.62615347 3.579093 3.3841555 -3.277449 2.057692 1.1007102 -5.263459 -1.2853134 -5.233691 -3.2721553 -6.3669534 -0.2768288 1.9714849 0.54013014 3.5143714 -1.1310633 -2.6748054 -2.0159085 -0.02149225 6.13165 2.2630742 -3.8656864 -1.4084735 1.1700845 -0.17933229 -4.269851 -11.282344 0.45709646 -1.7756664 2.402612 -0.5610615 -5.0355873 -5.0024505 -0.51629806 4.946019 2.5997944 3.4995604 -0.75303674 8.164137 1.9037508 -2.8454392 -8.471697 3.05502 -1.2232487 -0.22631219 5.1424527	Petasin is an enoate ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of (1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol. It has a role as a plant metabolite, a vasodilator agent, an anti-allergic agent and an EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} activator. It is a sesquiterpenoid, an enone, an alicyclic ketone and an enoate ester. It derives from an angelic acid.
51042201	0.58763367 10.620378 3.0573707 -7.239848 1.2144399 -19.640123 -5.9376073 2.5213606 3.5590098 6.1201468 10.476346 -9.573077 -1.278532 13.212619 9.359397 -2.508175 9.202751 -2.2419078 -25.34909 11.889495 -6.904165 -15.354823 -7.453064 -11.052025 -7.355899 0.27928227 2.3756032 15.561336 -3.6157846 -6.031158 1.3025947 -3.641511 3.7366574 7.8022866 13.813746 2.0819943 -0.9621097 11.780875 -0.59420955 -1.3762132 -9.750272 3.7220151 2.5735316 -5.835354 -1.3971412 -2.6806614 5.8897495 0.8320509 -1.5358099 17.404623 11.140986 -2.3303046 5.9160166 2.679536 5.4532948 3.0691953 -10.049439 4.5275054 -4.450816 -1.6367569 -0.76684976 -6.7672935 -2.413118 9.879532 -3.1678903 -0.32730013 2.4806592 1.8497345 0.38032454 -3.2285836 1.1681283 2.7875326 -7.325002 5.348836 -1.8872868 -7.060881 -17.018246 18.420425 5.9501576 9.785964 -4.9150524 -7.133805 -1.7082516 1.6542674 2.2424743 -4.543665 3.57067 -1.0564445 16.280485 -7.0569534 0.31638262 -5.5825353 -0.889618 1.1819528 -1.83752 -3.2022192 5.85152 1.3414218 -8.151246 -0.60080576 8.06267 -5.8389554 -14.681321 -2.777453 10.270305 6.173555 -0.19996375 -7.403188 2.8561125 4.8450956 -7.903517 1.3603671 -1.4394312 -3.7114406 19.268135 -9.295733 -0.68157804 2.849914 7.971463 12.1217785 8.948629 2.4361246 -13.212113 -4.6943383 12.426326 -22.62516 13.627861 11.855405 -9.085474 6.727346 2.0182211 0.61650586 -15.370712 9.107991 21.64858 10.065011 2.4541888 -6.732647 14.985956 13.9162 -7.119017 1.9871697 1.641345 4.9223223 22.47915 -15.641554 -8.024723 12.580587 -13.512176 2.6312625 12.815658 -0.21243653 -16.054293 4.333529 -4.2146406 8.44714 14.510251 9.200402 14.277167 -9.794062 -13.98897 0.894705 -5.051047 -4.7656536 10.370565 -2.3946683 29.579792 9.988307 -10.610303 -3.5786798 5.930744 12.042888 9.643567 -3.0247433 -1.9550226 -2.248142 13.4934025 6.3031287 -9.560188 -0.4942187 -1.875905 -1.5604863 -18.222643 -2.7165072 5.6751614 -2.3622375 -4.6124167 -2.6270428 -0.07176048 0.4473225 11.380844 4.8210726 1.9504532 3.2738175 -2.5143123 4.5762897 9.15032 -0.8372971 2.0585728 1.7693208 0.6213058 -8.428723 6.385211 12.655197 4.549574 -3.3614318 -0.26868463 -1.2550964 6.244522 8.232694 -0.5632242 1.8257514 -3.2943878 -8.281993 0.3643728 5.556658 -3.1749191 1.736267 3.951705 -5.966198 1.1998173 -7.0495687 -7.994568 5.051743 -9.634371 -5.769814 -2.6442356 2.0582933 4.239328 0.033329867 4.704494 10.292138 4.0179625 -1.4663244 -5.9259005 0.12837867 4.714707 0.5943455 -11.643319 -7.0749907 -1.0581409 -5.0087104 -3.6297233 -1.7203319 7.4659634 -1.0646654 -0.47862747 -4.3837514 -4.8252006 0.979565 3.4821804 7.994376 -2.6074555 4.5406613 0.039386243 3.3456802 2.9691238 -15.174594 -3.6413412 -2.5574174 -5.983017 -9.618785 -4.2663517 0.06089321 -3.659286 -3.933097 4.7647142 3.740587 6.39962 0.45682296 2.9077604 -2.5845392 -0.50763786 10.121717 16.877224 7.344925 2.247841 2.1120048 5.0833945 4.0566063 -8.614258 -9.07623 -5.156263 7.1047945 10.28926 -9.967734 0.114725 -3.9078856 13.75806 5.3225574 3.8861418 -2.9867465 18.460157 -0.36781147 4.362474 -14.758575 1.9542361 -6.029015 8.901755 7.2082705	Beta-(4-hydroxyphenyl)ethyl-4-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside is a phenylethanoid that is the 4-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranosyl derivative of 4-(2-hydroxyethyl)phenol. Isolated from Lepisorus contortus, it exhibits inhibitory activities against aromatase and NF-kappaB. It has a role as an EC 1.14.14.14 (aromatase) inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is an alkyl caffeate ester, a beta-D-glucoside and a phenylethanoid.
5849	9.269946 11.5638895 -0.028015912 -7.4895864 -6.7435226 -8.266591 -7.460989 2.8555121 -6.1315327 5.1989307 10.470925 -11.402609 0.33668622 3.0514896 -5.371264 0.4391834 1.7498394 1.6103734 -6.959654 6.884499 -9.380035 -5.9777985 -10.093497 -12.285243 -6.37206 4.9671974 2.2361214 13.337538 -6.1191053 -5.998814 0.049759373 -6.269356 -2.5394952 8.3066 8.552599 2.841892 -3.2615416 8.2129965 -1.5994064 7.792633 -9.988955 -0.8249807 4.3537655 0.86207646 -6.551242 -0.28891462 3.5259368 -3.892245 -7.1446643 2.9581792 10.809544 0.68988395 1.6525747 3.6364183 6.849862 2.4952202 2.215949 6.8182244 -1.4281045 -0.8730481 3.0584283 -10.114406 -0.69816184 14.661187 0.98782694 5.8569255 2.7042701 -0.6131196 1.6783516 0.90679026 2.1237714 6.1001096 -4.9588194 -2.010043 -2.853162 -5.2444863 -8.256484 7.3057904 4.5579085 6.7778144 -8.485387 -7.6587687 -2.8420196 7.5861793 2.8664327 -9.324652 0.36846828 5.336613 19.13628 -2.9830563 -1.0904202 -2.958021 -3.2532825 7.766602 -7.262702 8.642153 1.9672201 -3.5513632 -4.184418 4.395898 7.518379 -5.9998856 -11.421654 -4.9198704 -4.5907464 1.2466441 -10.484869 -3.2107408 -2.0308952 8.356492 -5.133444 -0.20971675 -2.0715282 1.6278582 5.5734844 -2.3489316 -3.1568966 3.023644 7.757721 7.35656 4.751002 1.4832039 -7.5008435 -5.985174 5.832157 -12.142508 14.1112175 11.105769 -0.13494202 7.179803 7.1408277 -0.37100247 -12.328275 7.807942 11.156706 1.1838168 5.0475273 1.5341332 14.6062355 0.3153126 -5.5595536 1.9993702 1.5563717 7.50752 10.068901 -13.964343 -4.822746 11.266222 -0.808512 3.3912609 -2.7834768 -0.9983233 -7.3624907 -1.8690921 3.655903 1.8452234 7.2336245 6.0342007 9.867405 -1.271769 -11.94288 3.5742457 -8.436113 -9.155769 -3.3172233 -6.9223137 15.100401 6.0883217 -5.020389 2.5861094 -0.18930662 7.0232477 5.3738317 2.5077202 -4.763383 1.9671144 10.138742 13.085465 -9.995162 -8.98426 2.5130272 3.1060712 -13.156172 0.34017307 5.507332 1.5423146 -2.8062747 0.8837184 3.2398832 8.802024 11.669087 14.9918785 8.322664 -3.5701761 -5.853388 1.0637288 4.79002 4.0559964 1.1810597 0.11464217 -2.7545452 -0.60670125 7.8999114 10.782769 5.489481 -0.85185874 4.0368876 3.7184718 4.1426125 11.2296 0.61398906 -6.4128313 -1.1227115 -0.41636622 4.274857 3.011243 -8.301221 -9.732578 7.04609 1.2636824 3.070647 1.8078314 -5.8496923 2.0051436 -13.393805 -7.373142 -2.7222683 1.0597976 -6.489649 7.6477327 2.2302973 6.114932 -1.5615451 -2.4082234 6.307296 3.1092641 4.6772594 -0.27638328 -4.967506 -2.442825 -1.7207147 -5.597389 -3.699843 -0.642115 -0.17916323 -2.1453166 3.3248193 3.503632 -5.2255077 1.1392612 8.71355 8.280515 -0.19325994 2.5605853 -3.0013278 3.3239248 10.20278 -10.332131 0.5835852 -2.2239294 -1.6604813 -3.2211294 -1.4039264 -3.494442 -3.4174633 -0.27463403 0.9467181 -3.7669067 12.287635 -2.715364 -0.12532854 -2.0504808 4.6803894 12.21734 11.818758 0.20082161 -4.861129 -8.901293 -7.1262183 -7.818397 -11.020295 -4.4768286 -8.3094225 -1.1364421 8.9276905 -3.5094354 1.3943228 -3.8861175 5.207241 2.3389044 13.532469 -0.8944627 10.689707 -4.6549053 0.63892925 -15.254392 -2.2840705 -1.8775542 7.220976 7.7648096	Pentolinium tartrate is the bitartrate salt of pentolinium. It has a role as an antihypertensive agent. It contains a pentolinium ion.
10931575	-0.107516766 2.099957 -1.3615797 -1.8589396 1.7993816 -3.7474725 -0.9265425 2.387504 -2.0285988 1.3725995 0.033368193 -4.5593295 -0.973055 -1.1511989 -2.0041387 -1.2218684 -0.39380836 -0.38134933 -4.791757 2.01182 -2.4196188 -2.8769922 -1.7211447 -3.7641127 -0.31268305 1.8827215 0.11832619 2.2159996 -1.5277174 -2.9340093 -0.028121471 -1.0817147 0.43883115 2.9127517 1.9633446 1.6070695 -2.4781072 3.6865997 -0.15487422 3.1663933 -1.5242777 -0.68258363 -0.7481029 0.07852699 -4.9304433 0.37504643 -1.349444 1.7893485 -0.7362183 2.8801112 0.58329535 1.2186166 0.7055377 1.6937644 0.6012306 -1.1622229 1.9028987 -0.51111937 -0.044268638 -3.0982761 -0.85772264 -2.5861998 4.1906824 3.5070658 -1.5412449 1.4986904 1.607604 1.3611264 -0.40302676 0.8663943 0.978238 1.9332069 -3.1021588 0.7748662 -1.5439186 -0.50537986 -0.94741845 1.7585564 0.8574219 2.7573268 -3.6512973 -1.5847106 -0.9530853 3.3385708 1.873028 -1.9319059 0.78446096 1.8600968 3.7316327 -0.43517667 -1.0178598 1.2490131 -0.72088957 1.2578628 -1.017554 0.3947035 -0.5013871 -0.9830706 0.07594097 1.6484826 1.8812627 1.7449667 -1.361755 -1.5934716 -1.0751964 -0.36061892 -0.21701151 0.64177793 -0.035072707 2.2136133 -2.2155297 -0.2998064 -3.3721101 -0.09279059 1.1283149 -1.8166677 1.5800617 1.8023949 1.1966066 3.0881035 1.7080755 0.76003796 -3.7945044 0.099655166 -0.59397525 -2.554873 3.413158 3.993289 -0.9491811 0.63500446 4.627514 -0.85856247 -1.040968 2.4750686 2.470865 -1.3004186 -0.81136626 1.0662578 6.517555 -0.22986904 -1.3286934 -0.24630907 0.625216 2.7612512 4.2045007 -4.7695494 -2.407175 4.3314667 -3.6152146 1.2594333 1.946444 0.0046089888 -2.2466362 1.1391854 -1.381952 2.041059 4.6719346 3.3516324 3.7426696 -0.54467154 -3.6536784 0.06900813 -2.1539888 -2.6324558 1.1350764 -2.468139 4.7806783 2.0418818 -0.9678241 0.82044816 -0.057360403 2.1397734 1.6330316 0.21869424 -0.22942902 -1.0390202 5.7253447 2.653173 -4.458766 -5.442103 2.0080547 -1.3287101 -2.4061112 -0.78990805 4.184594 2.550675 -0.87650347 -0.5400506 2.7183945 2.736991 4.26819 3.9023385 -0.19609505 -1.4020851 -1.9958589 1.6498652 0.8484574 2.4350932 1.7061521 -1.2504426 -3.2432654 -1.5438515 1.5600489 1.7511412 0.80733293 -1.387443 0.67574215 0.7249641 1.3717072 1.2377187 0.042869568 0.91533554 0.41353542 -1.6503224 1.0074475 0.24647462 -2.7850764 -1.136423 2.2359612 -0.52432066 -0.88022965 1.6350796 -1.5486516 2.8132515 -6.145394 -0.18133178 -2.9173355 0.98448014 -2.616488 2.1642742 -0.16268516 1.572231 -3.0577793 -1.3707991 0.8152318 1.7428863 4.0103054 -0.021860197 -0.74779975 -0.34481287 0.014721464 0.26667038 0.5044297 0.5764252 1.9027205 -1.5391326 -0.30258387 -0.7591858 -1.718715 0.5023626 3.4619036 0.5450246 -1.3755825 1.4874653 -0.4707052 -0.16879037 2.8941019 -3.875397 -0.14082944 -0.3504092 0.6382396 -3.0268939 0.16524217 -0.86033934 2.7204566 0.38969603 2.5263224 -0.26088428 2.426808 -1.1083846 -2.4849963 0.8475457 1.9608164 0.6983671 2.6604633 1.3916539 -1.0420606 -1.9256626 -0.4297503 -1.0898004 -1.9848409 -1.7092636 0.583511 -0.93319035 3.1719658 -1.471826 0.94794387 0.7620761 1.4366252 -0.9708642 4.2075057 -1.0692775 2.3598905 -1.6122861 -0.2947275 -4.94634 0.9470675 0.6848735 1.4213127 2.5774798	(3R)-3,6-diaminohexanoic acid is a diamino acid that is hexanoic acid substituted at positions 3 and 6 by amino groups. It is a beta-amino acid and a diamino acid. It derives from a hexanoic acid. It is a conjugate base of a (3R)-3,6-diammoniohexanoate(1+).
6326763	0.30452192 2.2791924 -1.2897767 -8.404181 -2.7225366 -6.7317634 -0.5810448 3.3813818 -4.505479 1.851843 2.8551626 -13.224312 0.29099706 2.2163846 -2.003497 -3.1544244 -3.3384678 -1.738288 -7.6656213 2.3286488 -8.890638 -4.9594555 -3.4746494 -9.380821 -5.074399 3.3246357 1.9427787 9.965408 -4.876498 -5.163201 0.8995929 -3.9213834 -3.4399416 6.7915616 7.9344683 6.059415 -4.074496 4.8552036 -4.599347 6.3676195 -0.2571379 -4.903095 -2.3572192 -3.6153972 -9.666004 -0.9454322 -0.5078588 3.092825 -0.097367644 7.877716 4.799793 1.3260825 1.5391256 4.256971 4.2097845 -2.999258 3.104465 0.43286583 0.32262763 -3.609482 -3.2723837 -10.580913 5.551638 11.880813 -0.031992376 3.1467745 4.585962 1.5622149 0.66430587 -1.2474613 -0.11663747 4.276626 -7.650728 1.3427138 -3.553021 -0.8954542 -4.0055213 5.719239 1.9807111 5.520709 -6.5364966 1.4144453 -0.8214508 6.152244 2.8367593 -5.048726 3.7736678 2.202958 12.813481 -2.2434323 -0.9166483 0.6684227 1.4532636 -0.5742065 -0.008608028 5.407246 -1.7757498 2.3741982 -1.7270627 4.641329 3.12196 2.9527557 -4.003051 -3.0581098 -3.4662583 1.3663929 -4.8679824 3.3642774 -1.1279792 6.6556916 -4.562656 -3.2378101 -8.325661 -0.089578554 -0.4113717 -1.8958683 0.19097473 5.1537313 4.058675 8.619018 5.9270377 4.866819 -4.6940794 1.8855288 -0.48339832 -8.53801 8.359161 11.460439 -2.7285879 0.096521795 11.86347 -3.300503 -6.8547993 2.9817448 3.6042826 -2.8721426 -1.033217 3.3041906 13.8367815 -3.2033646 -6.566827 -0.049392655 -1.0936325 5.4319577 6.715441 -13.79009 -2.9423509 3.8685973 -4.4806757 0.79029286 -1.7422395 -2.7835045 -9.711831 5.7718883 1.4017049 -1.9532044 3.9638674 6.7718596 7.637968 -0.27323422 -5.87454 2.3125086 -2.065533 -8.345763 0.8987169 -0.8751403 6.548264 5.1723094 -3.6410825 1.6831164 -0.5686659 9.457548 -2.056371 2.1212327 -4.1241364 -4.8689876 10.043565 8.491823 -11.824577 -15.0324545 3.9115148 -0.049906194 -4.164853 3.112145 6.556759 4.3359947 -2.5302413 3.362029 4.6038857 9.387536 3.5141397 10.622565 -1.9802822 -5.145227 0.69071996 -0.7090752 1.5723683 4.3559437 2.6261709 0.49511117 -3.015801 2.0554147 3.4242759 5.3554044 0.41076183 -4.771642 2.509766 -0.0797185 4.088779 1.6746323 0.755794 -2.784621 -1.677229 -3.4208856 -1.3016696 1.1475174 -4.300925 0.62269324 6.3008285 -1.9459865 -3.1122568 1.5197828 -4.0797544 2.8795435 -14.279254 1.0543165 -4.527809 3.6075866 -5.9992843 7.346377 2.4006474 3.082178 -5.359869 -4.5338726 6.254064 -1.7798682 5.9591084 -1.0235319 -2.1572754 -1.4158536 -4.07957 2.2671452 3.499437 -1.6799989 4.1824 1.3293319 -2.2670481 -3.0573213 -4.977828 1.204177 5.1546936 0.8784994 -0.1950151 4.5498414 -1.2684554 -2.2584548 3.9011407 -2.059623 -2.0026088 2.735806 1.383163 -2.96599 -2.008831 0.01166654 4.236001 4.496291 3.7642932 -1.2467167 5.1243243 -3.701839 -0.71726227 -5.55704 -1.2227447 1.5710192 7.2104197 3.5467997 0.91809314 0.5716717 2.2197852 -3.6612833 -7.0425606 1.605802 -1.5391396 2.4301646 8.321035 1.2115068 -3.0967014 0.13638137 4.910913 2.9984813 7.641219 2.4462843 6.0684266 -7.195781 -3.6419559 -10.794916 -0.027365208 0.35918003 2.413195 3.7689366	(2S)-2-hydroxyphytanic acid is a 20-carbon, methyl-branched hydroxy fatty acid and intermediate in phytanic acid degradation; accumulates in patients with peroxisimal disorders. It is a (2S)-2-hydroxy monocarboxylic acid, a long-chain fatty acid, an isoprenoid and a 2-hydroxy fatty acid. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate acid of a (2S)-2-hydroxyphytanate.
49859600	8.218494 25.878561 5.30903 -10.004878 5.2922406 -26.834896 -7.3015585 15.011221 -1.7783339 18.937378 23.790733 -17.022718 3.103231 10.783165 7.840061 -10.371451 12.250864 4.9535637 -40.78911 15.663905 -18.392595 -17.197754 -17.870405 -21.800877 -20.204634 11.059371 5.4186206 26.44631 -10.158485 -17.770058 0.22760254 -3.8705635 0.7775129 18.567936 29.812805 12.843258 3.8789396 24.985918 0.09569405 6.4003124 -9.7184725 -6.368293 -6.847072 -9.094281 -25.051754 2.7143526 7.1878963 1.7729195 -4.6793814 12.758605 25.798117 3.884819 17.977709 15.209118 19.575008 -9.882057 0.30394182 0.40344065 -7.6040344 -16.769491 5.025719 -18.7006 9.746134 25.63043 -2.2479453 -0.35776332 7.105176 1.4533556 9.432366 -4.309572 4.069286 5.8340607 -23.225784 10.186876 -0.8693986 6.025921 -19.700878 16.027727 9.443438 7.4641075 -10.666027 -7.422111 1.6391633 17.32221 3.1360006 -2.5077894 10.78643 5.218901 24.098557 -17.741701 -2.4791582 0.5541856 15.141003 0.8750657 -8.078 -1.9119402 13.447414 -1.2174399 7.8236303 6.3043003 13.013107 9.774037 -15.867618 -2.1116383 -6.7574673 2.4979315 1.2622856 0.6198509 11.774766 26.842146 -21.108335 -2.7584295 -20.82154 -6.87679 12.012511 -0.75540316 -9.64467 7.876064 17.864584 20.394232 27.695248 -0.9587124 -20.633192 1.011628 18.966047 -36.573208 34.873634 25.25373 -8.6271515 29.365978 20.383177 -5.7832294 -20.46695 20.498686 32.80766 -3.6937087 10.7325115 0.3424347 34.774567 20.105425 -3.7389092 -5.0676036 7.590955 19.591433 32.808758 -34.01528 -9.873028 33.09917 -31.027863 2.3871422 14.612369 -1.8786806 -31.600689 6.362778 -9.596353 7.044262 18.822088 26.971088 34.783703 -14.911006 -22.167637 6.119299 -23.168236 -13.078466 16.108532 -9.328371 30.207926 19.914177 -17.779764 2.1168544 7.037083 16.557875 11.843738 -3.3644826 1.3894358 -4.4136233 32.69998 10.561049 -7.390823 -6.721489 1.428103 0.032295763 -9.157317 -2.2043166 21.21932 3.6834242 -4.707812 -6.120531 6.0153036 3.458958 15.811645 19.62376 4.0515747 -6.6791496 -1.9722059 12.5411215 7.6243377 -0.42589962 2.2449532 0.7375667 -7.343402 -8.370583 14.135177 14.69533 5.8270226 -1.1855716 2.65946 -8.116717 14.074769 10.122143 1.0565257 7.6662555 6.464996 -4.5688934 4.4603343 8.563749 -4.070897 2.9213994 17.32782 -5.1212482 -6.70806 -0.631763 -12.64355 11.043317 -28.794863 -5.7481327 -12.517849 -0.07765598 -1.8435317 2.2357807 3.9951818 13.15924 -7.1664433 -9.346094 1.3069386 2.301305 25.366905 -6.552568 -9.711437 -10.62602 2.9950945 -1.0854744 0.031312197 -6.943564 10.816986 2.3987794 -0.6257147 -8.780357 -6.9484005 9.821502 20.941786 8.770595 4.365094 2.5789363 1.5733151 3.517757 12.325159 -22.429213 -12.917848 -7.5227027 0.18766727 -12.81462 -8.723974 -5.416519 8.02583 -2.4415011 14.15347 -0.3943271 15.429598 -8.447303 -4.675254 3.843093 11.881895 -0.99597305 19.072874 16.94097 -4.0853934 -11.077389 6.8830934 -2.2152855 -4.038759 -0.33689305 -10.640707 2.415263 17.753925 -2.9090953 0.71716076 -10.783478 14.720369 1.8431193 16.560104 -3.0756438 18.067911 -6.339659 6.38416 -16.595133 0.39029488 9.679077 6.468363 8.025902	(5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11Z,14Z,17Z)-icosatetraenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-).
20264585	0.5025667 3.4065216 0.13179328 -7.2575064 3.0276015 -6.794229 -3.3783946 6.869817 -6.1253414 3.1644886 4.444775 -9.392316 1.9334645 0.26967686 0.3191523 -4.1294518 -0.554653 5.4828787 -9.315376 0.53524154 -5.770877 -4.160731 0.056335345 -14.446459 -0.2699627 6.711703 0.4194822 8.862513 -6.285405 -4.5024056 -0.42783195 -4.1682057 1.6466873 5.3274784 3.5594218 6.3446097 -3.4784975 12.312002 -1.9295294 6.4629297 -3.549805 -6.376363 1.4682412 -2.9821837 -9.181764 -1.5668904 0.73556393 1.4710351 -1.2756464 6.9570107 7.211149 4.1017284 4.9676356 6.185226 2.01094 -5.864374 -0.9104024 -3.6881523 0.15730685 -2.0316164 -2.9049335 -8.948303 -0.03152127 9.769468 4.7717 0.7251218 -1.830775 -0.9381139 1.9076257 -0.5325274 0.58963287 -0.73312455 -2.776513 5.957233 -2.3334117 -1.9491123 -1.8794707 6.470769 3.050751 3.2727005 -4.4168687 -3.9211438 0.8487422 4.427583 1.2938051 -0.7604236 2.8290899 1.9324317 11.1923685 -5.4703617 1.7620952 3.4700618 4.5455513 -0.6833438 1.444447 -1.5384337 0.80266374 -0.68142897 0.22459361 6.2996716 3.5400958 2.2977564 -6.5755877 -2.2446566 -4.9163055 5.3638096 1.2954485 -0.3493742 4.271889 6.982559 -4.586634 3.8941214 -7.820826 -2.1010735 3.4366856 -3.314357 2.5490031 2.680343 4.303802 10.308552 8.8794 3.47867 -8.735587 -1.533143 5.8135943 -13.0436325 5.478115 10.658039 1.417897 4.0006785 10.729852 -5.3087955 -4.922046 2.1524513 7.4556 -0.5760413 2.9502027 1.0247685 12.291089 0.014103934 -6.6355243 1.4451342 0.9037616 5.721035 12.751601 -14.863981 -5.300897 8.931977 -9.291238 2.5976977 7.204727 -3.018796 -9.395601 2.680096 -6.246269 4.1625614 6.713283 8.654663 11.572295 -2.831015 -8.4669075 1.5891018 -5.0563498 -7.2744966 8.256331 0.1307117 8.975431 8.848494 -3.9459953 4.040307 2.9395106 5.9489264 1.8848356 0.30079156 -0.7900502 -2.2906094 12.851385 2.89054 -13.296414 -9.907084 5.234403 -0.2560166 -7.0629363 0.35997364 8.152845 4.3455033 -4.5441065 0.8872064 3.4079664 8.2632065 6.293373 8.784772 -3.0004964 -1.6262261 -3.8772073 1.1365469 1.9226103 6.2766223 4.7050843 0.022861913 -6.9388075 -4.9797206 3.259503 3.9077766 0.86055934 -7.5953255 1.1382793 -0.065331176 3.0068424 1.5150639 -3.4712203 2.5512776 5.2831125 -7.885711 2.896436 -1.3830531 -8.486428 -0.55919504 7.326323 -4.897141 -2.04724 0.97442454 -7.634299 3.1009011 -17.369156 2.2058754 -1.1067913 0.24779195 -6.052888 4.855093 0.29542276 4.807724 -4.682414 -4.258953 -1.5240276 0.9538665 8.155729 1.4037658 -2.3660066 1.2453184 -0.7030335 -4.7690363 0.88951266 -1.531431 2.6410089 0.6385024 3.5943656 -2.4746828 -5.004767 6.5833206 5.85221 1.3831528 -1.1923393 1.8670439 -1.2372024 -2.6261852 6.4651103 -8.394916 -6.1493 -6.6787124 0.46456453 -6.5933566 -2.4542418 -1.6376578 0.70739496 -1.0121047 0.35411453 -6.0032444 6.096256 -0.81163776 -4.7053175 -2.8164077 1.7756662 5.92129 3.7680068 7.2221856 -2.9484994 -1.5620545 4.8840585 -3.8909376 -7.3519335 -4.708157 -3.6582353 -0.6349647 8.071924 1.296861 3.4171915 -0.029499367 7.8701086 4.3880534 7.8044086 1.7751206 6.581817 -0.01702524 2.8939989 -7.193078 6.6315794 -1.9322056 5.296909 6.25471	17-(4-hydroxyphenyl)heptadecanoic acid is a monocarboxylic acid that is heptadecanoic acid in which one of the terminal methyl hydrogens is replaced by a 4-hydroxyphenyl group. It is a monocarboxylic acid and a member of phenols. It is a conjugate acid of a 17-(4-hydroxyphenyl)heptadecanoate.
3236	3.1327999 5.1539974 -1.2686282 -4.599675 -1.5662246 -2.1034894 -6.2966905 3.8769445 -6.3048944 2.9912493 5.179371 -6.8171988 -0.0104390085 4.872361 -0.5807208 -1.0182015 3.7347267 1.6558876 -3.1595762 2.5125144 -5.0642767 1.0780665 -4.736556 -6.0105615 -0.3973502 0.009210217 0.67552924 8.440502 -3.5026126 -3.068376 1.2199563 -1.7889885 -0.84560287 3.4688156 2.5700111 1.0891317 2.5453973 1.5078484 -1.3963748 0.60994035 -3.8694742 -0.6581364 4.0569515 -2.471368 -2.540678 -0.80701506 4.8284225 -3.5616076 -2.0406632 2.4745924 5.6301894 0.6752415 0.81841236 1.1145232 -1.8376791 -0.11634214 -0.959821 -2.4006631 -3.0916154 -0.11535257 0.9537449 -4.315345 -1.2310423 5.2536306 0.20952982 2.5875757 -0.31332386 0.09717184 0.8894419 1.619065 -0.9245068 0.9843017 -1.6717815 -0.6431719 -1.141082 -1.3223267 -0.6803303 6.8937716 4.348373 5.7043104 -2.5052886 -2.6115458 0.52382046 3.46125 2.0798323 -4.2505116 2.0622492 -1.1103524 9.998388 -3.299267 -0.700278 -2.8692813 -1.9981543 1.3812435 -1.7675463 5.1868305 -2.6163728 -0.038299166 -4.872952 1.3892484 -0.89921725 -4.6527348 -5.3082194 -1.7064732 1.3070735 1.5470114 -1.898504 -2.6206703 -1.9041617 3.6193423 -1.5295861 -3.1998768 -3.2689843 -0.02357275 6.2011504 -3.1188009 2.1094973 1.8194839 2.7008917 5.6089063 -0.07206103 0.24403334 -4.160322 0.66239154 4.597988 -5.5987716 6.0964866 5.586291 2.5778654 2.5447626 6.3867016 0.9208166 -9.943516 5.537581 5.286155 1.6231356 -0.13071269 -0.44316924 3.6505716 2.889195 -2.1007664 -0.03893271 0.7567004 3.340097 4.5587597 -5.3843803 -2.8904884 4.7714257 -3.1762595 2.7555928 2.0972514 -2.3408308 -6.324582 0.8811492 -1.1242855 -1.9863386 1.9189196 1.9871514 2.800946 -3.6742449 -2.3941631 -0.96963 -5.5985484 -5.1870008 0.108885065 -4.5821223 8.247959 4.259241 -2.515636 -1.8601582 -2.6132421 0.31617737 3.6054132 0.1456666 -0.5637671 -1.6462312 1.4619708 2.7425182 -6.583893 -2.5451076 6.0286946 0.25877282 -4.0459285 1.5209358 4.2079105 -0.008235142 -2.2014544 2.9656072 -2.1175349 3.4658754 5.8409204 1.2465417 1.6433561 -2.2424374 -4.155894 -1.1425257 1.569567 0.35761172 0.403377 1.4243411 2.0296826 -4.685011 0.70032525 3.4407496 1.1485091 2.4737673 2.9373097 -0.5106891 2.4456344 5.2159863 0.6366012 0.5852151 1.1897687 0.5312983 3.9556386 0.5268869 -1.3281448 -2.4261167 -0.92705905 0.2842542 3.2613726 -4.9648094 -5.4197855 -3.9056325 -6.243392 0.05884579 1.0854781 -1.8937687 -1.615146 0.9716581 -0.63019246 2.2434218 0.8830417 -1.7596831 1.8043678 2.4400282 0.0024757385 0.6106926 1.1948013 -1.5568655 -0.95950127 -3.3103116 -3.3308356 0.12003195 -3.0670998 -2.183967 2.786114 1.8062261 -5.247968 1.2312303 5.513339 4.140263 4.8956656 -0.56393534 -3.5156941 1.2115874 2.7405932 -2.8738487 -0.21609734 -5.6814938 -1.2839444 0.20268375 -4.199567 2.0691156 -3.488803 0.030440703 -1.6599104 -1.2677363 3.892962 3.9508352 0.755424 -2.264403 -0.76550806 4.8208003 7.945764 -5.1350646 -1.2350674 0.9270798 -2.984963 -2.1076021 -7.0544205 -3.981795 -4.1364994 3.640579 3.1928067 -2.3982413 1.4037387 -2.3346727 3.1282806 0.21425927 2.4879158 1.5387044 5.0542 -2.7883074 -0.112829074 -5.62241 0.8923618 -0.8357384 -1.2238214 4.335333	1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one is an aromatic ketone that is N-propylpiperidine in which a hydrogen at positon 2 of the propyl group is replaced by a p-ethylbenzoyl group. It is a member of piperidines and an aromatic ketone.
23958195	-2.6568384 4.195883 -4.5195603 -4.6852574 -3.0180304 -8.301494 -5.2576113 3.112541 -1.2878101 4.9881005 7.3196154 -8.537381 3.341562 12.378864 7.4881983 -2.32181 6.637235 -1.5167184 -16.013962 -0.35987368 -1.8811142 -8.63549 -2.385678 -9.261002 -0.82734203 -2.1640003 2.665424 14.368296 -2.765029 -3.0831828 -0.13553484 -2.1324584 5.3273997 2.8303862 4.7164526 4.663025 2.0964377 2.5763605 0.54309034 -3.3516507 1.2187402 1.1508625 0.8284799 -10.10342 -1.5220838 -3.5247831 6.974125 -3.783041 1.344619 9.26593 7.9951096 -2.6631424 7.3907256 7.621224 2.9161377 1.7434559 -9.102476 -5.593096 -4.5247936 -3.8205092 0.12799624 -2.8967228 -1.8890651 5.889812 -3.9122996 1.0003798 3.9243548 1.6334273 1.097969 3.9648716 4.5290847 1.7114518 -5.607971 1.3974798 -1.0510087 -3.484151 -10.100093 9.592554 10.233042 2.9347153 -1.2732497 -3.8334405 -1.3685541 0.16429977 1.4122648 -1.5731952 0.9552101 -5.0109587 9.651014 -3.2245252 -1.3774738 -4.604283 3.1719792 0.043887943 0.12121214 1.442429 4.5568757 1.6284492 -3.9867709 -2.8875601 1.8239033 -8.173827 -12.016535 -3.3567069 5.908801 3.5246823 -0.64763075 -3.0426373 4.122726 -0.7436 -4.5816174 -1.5305805 -6.360466 -3.5912964 6.2075777 -7.364931 1.4506544 0.39524797 4.8301697 11.604097 5.5670133 0.5661425 0.32156354 -1.1644857 7.7975826 -12.151694 8.2119875 7.911015 -4.098143 6.2694483 5.488309 1.846468 -12.93955 4.173693 14.377483 4.9373136 -1.5865943 -0.9408869 11.679763 12.327561 -6.6540236 -2.6165454 -2.797167 7.987507 11.305131 -15.598156 -2.2182748 0.68123144 -13.378068 1.8976302 5.485115 -3.3648114 -20.739374 5.917524 -0.03280823 -0.27543762 9.404732 5.2125745 5.5812464 -10.364786 -8.870688 2.502428 -2.224515 -7.4005632 6.7593446 -2.5455432 10.973023 8.531341 -6.949892 -5.2124286 0.58015645 7.1482434 7.10598 -0.031470224 -1.5845404 -3.6558123 8.0386505 6.368135 -5.052016 1.7719638 3.9763153 -1.707929 -12.333899 -5.0129385 6.197569 -2.2450056 -7.1135573 1.3124802 0.07034841 0.5996131 4.0381384 3.6173446 3.0452754 0.4243697 -3.9281023 0.29261827 6.9551444 -3.1706896 -0.34456033 1.9641503 3.1177812 -9.708927 3.5048523 5.9590516 0.05575591 -0.5492218 0.8634703 -6.0568876 6.635556 1.9456375 -3.7678933 7.207795 0.9549979 -5.680183 4.192032 2.565987 1.923493 2.721957 2.3327346 -4.0219626 2.2926874 -5.096354 -7.9463797 2.5182753 -9.372499 0.36625385 3.5073276 -1.7967255 1.9022475 -3.1343946 5.3973846 7.9360604 2.208741 -3.4967656 -1.902176 -0.01556024 -2.196561 -2.2238042 -1.9297549 -6.4799366 -0.80982465 -4.0899725 -4.8280115 -1.7473607 0.7479885 -0.117475 2.6976187 0.14172098 -3.7309833 2.847935 2.5446646 7.386446 1.3635218 2.5407636 -2.6286063 -2.6818976 4.58136 -8.334803 -0.6920836 -4.5725117 -2.7224526 -9.27741 -6.7808127 3.0467875 -9.143874 3.6527388 1.8717855 4.904343 2.2975748 4.079783 1.8548629 -4.2062883 1.3316758 12.448291 8.665617 -0.4845754 3.8231506 7.4379582 4.0166507 0.49202988 -15.155317 -1.5805318 -8.357094 6.341748 7.615417 -7.5823593 1.3913122 -0.56262803 12.227116 4.460398 3.4536104 1.6298852 10.767686 -0.39531755 0.5373463 -8.907764 4.012593 -1.2444328 2.8387806 4.7204084	Lespeflorin B2 is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4' and prenyl groups at positions 6 and 8. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydroflavonols, a trihydroxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
46186773	-2.316712 5.9302335 -5.191349 -7.1251454 -5.0568304 -7.895628 -3.3559828 5.697743 -1.5597193 2.0777345 4.287101 -7.6138854 0.7099245 10.698909 6.739229 -5.0913935 4.346217 0.6299626 -14.277413 9.369864 -6.0670104 -10.628665 -6.6946554 -5.854947 0.2998166 0.27585787 -0.1993051 7.047703 0.5050946 -5.8424873 0.67883193 -3.0504847 3.7277498 3.7077582 2.7922082 5.6229515 3.159083 1.5651954 1.8622595 0.68901384 -4.787579 -0.45079386 2.1443279 -7.4035716 3.11627 -1.4860191 8.475193 -6.0387263 -4.520083 6.6303763 11.415223 0.6711508 3.0262423 8.140975 -0.9709502 3.443399 -3.0743375 -4.0719886 -3.3053346 -0.4399709 0.17177656 -2.5263906 -4.224357 1.8164138 -4.0039177 7.1757975 3.2450113 4.1415873 -4.3551292 5.833853 3.2020695 0.24064773 -6.417137 -3.0917447 -4.2050223 -5.6086755 -5.411345 9.731784 11.013097 10.990153 -3.140995 -2.2094846 1.493035 1.5410116 2.8968146 -3.1191754 3.0882492 -3.285731 11.400192 -2.1575735 -1.2189713 -4.6834106 -1.8122339 1.2073693 -1.447951 5.219877 4.046575 0.99062294 -7.4139414 1.7516503 3.3403604 -8.504368 -10.951869 -3.5242643 5.6256595 -1.0152366 0.8439202 -1.7158191 -0.5808177 -1.2961643 -2.9377124 -1.0387723 -3.8206809 -0.42507 6.779941 -2.6405818 2.8207543 0.635398 4.174006 8.6465225 3.1386263 -2.8335247 -8.125379 -1.5742198 6.6631217 -6.955005 6.1234646 5.110184 -3.5169473 0.9668691 10.293456 1.1192323 -13.264508 3.5533984 14.647461 7.371212 -0.29495156 -6.954416 7.2011833 9.111719 -3.5864754 0.34917796 -4.1254334 4.1467013 12.332505 -11.205281 -3.5799751 3.479594 -5.9310493 0.24673402 8.127273 -6.101748 -16.90453 4.5401125 -2.0995302 -1.4646817 11.709768 1.0544521 -6.287598 -7.2206416 -0.46214414 2.0824897 -4.470677 -1.3129044 6.60726 -7.2687407 15.436145 4.673703 -4.462095 -4.6195655 -0.80306154 0.46378586 10.144542 -4.305195 1.5175581 -2.4624176 6.615472 0.3251231 -5.7172823 4.278143 6.005518 -1.5709656 -9.049568 -3.3965948 1.1014673 -2.8013048 -8.954962 9.789712 -0.7326226 -0.5658852 4.5930123 1.0205685 0.84483016 -0.69060016 -7.5605903 -5.0171914 5.064817 -2.90649 0.74053323 0.032426707 -0.17926621 -15.256558 2.5781472 5.4110394 -1.5430977 -0.25378385 0.4528302 -4.5398293 4.9488106 3.8369744 -0.06667894 12.047026 4.1907434 4.64226 7.693075 -0.63794243 -5.6538587 5.203587 0.84034353 -0.18524684 4.5240517 -7.2746325 -6.2286825 2.866404 -9.282416 -3.20404 8.155029 -3.0759025 4.4843454 -4.741692 5.338813 11.708859 4.785759 -3.9792247 0.8206715 -1.4135776 -3.7430158 1.3003755 -0.44607544 -2.6076164 -2.4189527 -9.263955 -9.748542 0.72754884 3.4930208 -4.678607 5.4164305 -0.69109803 -7.6034074 -1.156793 3.387082 8.439899 5.543073 2.276541 -5.0182295 -1.4779831 5.8049426 -8.484478 7.407936 -4.875019 -4.974811 -6.0834904 -1.9998484 1.0488687 -6.4793625 -0.8505363 5.398269 2.203419 3.7548869 3.3090398 5.10768 -0.30783802 -0.137223 11.909752 10.593553 -4.447601 3.3937535 6.3728237 1.86694 -2.3921144 -11.317194 -6.2616897 -7.281433 7.995474 9.032638 -6.169402 0.33323795 3.0203114 6.8769507 1.8254397 2.0084877 -2.2659419 9.054448 -3.4377897 2.6129086 -8.22195 7.058879 -0.47067022 4.2124243 7.928381	Erythrosin is an organoiodine compound that is the ring opened tautomer of fluorescein substituted at positions 2, 4, 5 and 7 by iodo groups. It has a role as a fluorescent dye. It is a xanthene dye, an organoiodine compound, a member of phenols and a member of benzoic acids. It derives from a fluorescein. It is a conjugate acid of an erythrosin(2-).
439533	-2.875454 3.865633 -2.5307746 -2.4871762 0.71965265 -8.882333 -3.052009 1.9656104 0.33815902 1.4662352 5.8351607 -7.57867 0.8881612 10.526544 6.879174 1.3818325 5.360236 0.025752075 -12.325908 4.7433143 -2.950527 -7.9093537 0.35157368 -5.2462034 1.4461508 0.795525 0.99002874 8.190762 -1.4100578 -1.7484294 0.4244798 -2.3177664 4.783332 5.277615 1.2298506 2.5832918 0.9170837 2.262811 -0.49201488 -3.0656927 -3.3635504 2.025065 0.47493285 -6.2562637 1.6274333 -3.4137414 7.3214235 -3.3604407 1.6849113 9.128411 5.60257 -0.2794394 3.981289 2.6695945 -0.02507089 3.1953697 -8.811579 -2.4752634 -2.4753852 -1.2488067 -2.716518 -2.4697418 -2.334878 1.8649266 -0.8715727 -2.7212303 2.7930334 3.774837 -2.2260697 3.3334339 3.8499742 -0.2346732 -0.33399752 1.3240305 -1.3241572 -5.7976003 -7.7267647 10.234739 8.391882 6.0090137 1.8056042 -4.4107966 -0.048241526 -1.2853132 0.9089852 -2.0361075 0.32104972 -3.3561063 9.935863 -4.197255 -0.4471012 -5.53617 -1.0913365 0.430879 0.76770943 1.8642377 2.4421358 1.8402123 -5.7013416 -0.75689894 1.9273185 -8.02154 -9.480724 -1.3086208 7.5502725 1.4693034 -1.7281423 -3.005235 2.1897292 -1.9685676 -5.089618 -1.9304146 -1.1337497 -0.9989939 8.79766 -5.145072 1.5675304 -2.7749305 2.6760957 7.2473526 4.5732136 0.2407865 -6.61279 -3.2893836 7.9973993 -7.586252 5.2716208 5.9276323 -5.201929 3.0347013 1.9868907 1.6425331 -8.444294 -0.9043535 11.892087 7.1326947 -0.34862107 -3.3549743 5.0321226 8.207407 -3.3514316 -1.7581626 -1.1680927 4.58486 10.598223 -6.8861737 -2.2769532 0.9495816 -8.073976 1.2043533 8.967238 -2.7299235 -15.291967 3.190124 -3.627902 2.6746082 8.779801 0.55275875 -1.3839061 -7.8368483 -3.69834 0.94999677 -1.3132604 -3.2105646 7.2866883 -3.0303807 13.129485 4.236982 -3.9287434 -6.995736 -1.5209694 2.5585535 7.61492 -2.771362 1.3233132 -1.870722 3.5176911 1.7022016 -3.1142375 5.7334466 2.4203649 -2.146872 -10.780764 -4.0731997 3.0577133 -3.137149 -4.02996 1.3536747 -0.04304362 1.6538663 3.4974864 -0.4041888 1.4022976 1.916723 -7.065454 0.44978565 5.2576647 -3.1887035 -1.6995499 -1.1171938 2.4596095 -9.4605875 2.739069 4.3788323 -0.13801815 -1.1534104 -1.5773952 -2.6694636 5.135827 2.6501977 -0.018449306 5.684925 -0.3377249 -3.2604718 2.4956727 1.3664864 -0.8984673 3.972868 -0.31950974 -4.277323 2.9132667 -9.03235 -4.990109 0.17395262 -5.902476 -4.0058537 3.9986818 -2.5876417 1.0092205 -4.736691 5.8695974 8.031949 4.119991 -1.020459 -4.928928 -0.45029566 -2.3087397 1.2294418 -0.4250106 -4.8464003 -0.535739 -6.0857773 -6.111635 0.38352442 2.9982011 -2.1006577 1.202905 -0.73624927 -1.5835676 -0.062718004 2.9980145 8.336152 0.47169226 3.768308 -3.1823864 0.021307215 2.7272825 -7.1254206 -0.3884148 -3.197915 -0.9655069 -5.9782066 -4.8531003 2.6329627 -8.114642 0.14876738 0.94012547 1.1563464 0.9343066 4.697355 3.6871698 -3.318662 -0.69507146 10.071238 8.883395 -1.1373281 4.486036 5.179353 3.2400346 0.3693372 -10.017917 -6.669178 -4.235458 6.5547404 7.4168696 -7.148386 1.3337774 -1.051262 8.877371 2.7163692 -0.9669938 -0.6460667 8.240302 -0.8377378 1.9985695 -6.5551405 4.849308 -4.749881 3.0759468 4.2818184	(+)-taxifolin is a taxifolin that has (2R,3R)-configuration. It has a role as a metabolite. It is a conjugate acid of a (+)-taxifolin(1-). It is an enantiomer of a (-)-taxifolin.
1081	-0.17019376 -0.26631257 -0.103235155 -0.17131406 -3.5387454 -2.887818 1.4336339 1.4671892 -0.08228752 3.3314905 -0.35409996 -1.000978 0.6055721 -0.50622 -0.08298107 -0.6249386 4.7389054 -0.6561462 -3.8336976 1.5478512 -2.062516 -2.7014902 0.447567 -4.484855 -1.9694766 -0.13619584 1.5068275 3.7154408 -2.436286 -2.0844123 -1.614373 0.10235722 2.127102 4.3723946 0.812674 3.1136165 1.2065307 2.3165889 -0.09948555 4.3593564 -1.8064018 0.8987088 0.7258595 -0.9025295 -2.6662016 0.6827333 1.9972969 -0.2694682 -1.5119781 1.7839298 1.6607065 1.0126258 2.1392047 1.8229365 2.0516543 3.5217037 0.33067623 0.4457832 0.5196103 -1.8152874 2.1906853 -3.932105 1.8631729 3.2439566 -1.5089825 -0.12928672 1.936688 1.1205602 1.149754 0.5568311 1.184876 2.5243876 -3.345262 1.0429325 -0.1532616 -0.9975362 -1.5083647 0.30035484 1.5802889 0.776495 -0.99649066 -1.2346869 0.2584487 1.7287879 1.7641501 -1.9049666 -0.25084627 2.930482 1.6054475 0.14533168 -0.8722768 -0.21658395 0.72689825 2.447184 -0.5545804 1.1243253 1.0711292 -0.052488253 -0.52948666 0.35171205 1.3790469 0.20506343 -0.95126826 -1.0723594 -0.70778304 -0.31285533 -2.9254105 2.484268 1.133488 2.8844845 -1.1282221 -0.8405005 -3.0219026 -2.3446047 -0.8987074 -0.24191077 0.27838492 1.6183331 0.17913434 1.7481138 -0.11738908 0.26605794 -1.2443739 -1.9721862 -1.1554704 -1.1769108 2.5650942 2.5852878 -1.4721795 3.0630674 1.4421299 -0.40424252 -3.2347403 1.1573403 2.7072003 0.6061092 0.4323594 1.8447196 5.8640423 0.4584958 -3.2299736 -0.44988737 0.3022556 2.802982 3.9869483 -5.736612 -2.6166801 2.3675253 -1.6338999 1.5603466 0.3516984 -3.0452647 -3.466265 2.021043 -0.26688617 1.5368091 2.43766 2.1019082 3.6908388 -0.24522045 -3.1346874 1.0451761 -1.787881 -1.7668238 -1.9909594 -1.2114729 5.9566555 3.5591524 -2.2609167 -0.27398273 1.4442225 2.4147575 2.1227024 1.4330966 0.66742516 -1.3627774 5.1293035 4.4974127 -2.2410483 -0.32468173 2.7463865 -2.676466 -2.9983268 1.0506479 1.665237 0.55597365 -2.2904053 1.0178283 0.5653275 0.8791418 3.410519 1.8751836 2.129382 -0.8671459 0.91713554 2.9666708 2.8616004 -0.1331563 0.7875868 -0.26694828 -3.3479059 -0.7995501 1.5042641 2.655091 -2.624207 -0.8075326 1.4084318 -0.21578509 1.7658961 1.3198683 2.3987553 1.5719677 0.29766595 -0.48678893 3.107029 0.76130855 -3.324101 -0.7369717 3.4550846 0.67463 0.06144719 0.46439096 -2.2195058 2.619676 -4.445817 -1.8993762 -1.0308083 3.550927 -0.24800235 0.16007388 2.169202 2.1668274 -1.4520866 0.028680295 -0.35446346 1.2314699 1.9063432 -0.024641216 -2.1787891 -1.5329089 0.56599474 1.0677881 -0.8708682 0.24159144 0.7285352 -1.2805887 0.07711898 -0.25495765 -2.6614232 -0.84205997 3.57353 2.6482632 -0.577414 1.8343071 -1.8333725 -0.39264014 1.8231016 -1.6756753 -0.12208161 0.24288619 -0.048291802 -0.85601413 -0.746004 -1.0572054 -0.7242629 -0.43900815 2.4159398 -1.1710385 1.7496383 -0.91993904 -0.6696243 0.72654295 2.0198104 2.6754508 2.4236636 -0.31768027 -3.21527 -0.39673787 -2.4378214 -0.8248553 -3.7809327 0.5080629 -1.1396618 -1.3345357 1.2575951 -2.5002038 -0.21379013 -0.8248233 2.7619305 1.3204393 4.9657016 -2.1527085 3.769847 -2.2907853 -1.6391708 -4.2304354 0.4102123 2.2661216 4.416007 1.4156657	Citramalic acid is a 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group. It has a role as a human metabolite, a plant metabolite and an algal metabolite. It is a 2-hydroxydicarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a citramalate(2-).
46906074	-3.0156384 5.680421 3.5641904 -0.651453 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561683 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769292 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575228 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169582 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144016 8.525611 17.333166 -4.002394 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398204 -1.6615164 -9.02425 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.631758 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	Alpha-D-GalNAc-(1->3)-D-Gal is a glycosylgalactose derivative consisting of D-galactose having an alpha-D-N-acetylgalactosaminyl residue attached at the 3-position. It is an amino disaccharide and a glycosylgalactose derivative.
6971061	-1.2486241 1.1423239 1.4284184 -3.4154983 0.15916108 -5.0034075 -3.1581514 3.0399268 -0.6820974 1.1348538 4.1669602 -4.803928 0.34602204 2.5764568 -0.45846483 -2.4074166 -2.0231407 0.93866456 -3.7768657 1.9353323 -5.505838 -1.5573187 -4.613016 -3.1269825 -0.75747615 1.4693102 0.30699134 2.2470565 -1.1075492 -4.067886 0.4887438 -3.5847619 0.9673816 0.9685868 1.6961662 0.22138757 2.411468 1.11967 1.0972867 2.0833097 -2.4566882 -2.6565614 0.082076445 -0.058191404 -3.0443537 1.2708932 2.28471 -0.50247437 -0.50361425 0.7010285 4.461342 -1.0745343 2.4327328 2.0254068 0.6362492 -1.0513172 0.863865 -2.2469087 -3.7861578 -0.6892402 -0.21187447 -1.6918675 1.3422424 1.8441112 -1.9614073 1.4474628 0.3405193 -1.1536132 1.0297751 0.617289 -0.6635026 1.1183963 -2.1163611 -1.3527125 -3.0263214 0.93063676 -2.806806 0.18697457 0.7335314 3.8586283 -0.44688505 -1.2302561 0.7211482 1.7291076 0.20942041 -0.9994087 3.442181 2.1871653 0.9145863 0.527212 -2.1511593 -0.19649912 0.22182597 -0.8654537 -2.4480639 1.7617393 -0.45633534 1.2854854 -2.8200662 -0.8723309 0.22158365 0.36767668 -2.540484 -1.5266042 -0.5186686 -1.2332661 1.9325398 -1.8140361 -1.2650805 2.3012414 0.0463074 -3.223462 -2.2367404 -0.94521165 3.662881 -1.1185358 2.6686625 1.2045505 4.271192 1.9253803 2.791706 -1.3389497 -3.2096653 0.9687377 1.7390084 -3.3221617 4.812909 4.604352 2.1328492 -0.13940346 3.3809223 0.9580602 -4.414705 1.9293861 3.831368 1.8795284 1.2115413 -1.9404607 5.2441373 1.2978128 0.5331268 0.11235556 2.4526846 3.6057248 4.9734807 -4.4588604 0.9611875 2.9575298 -3.0727396 0.8036296 2.6290503 0.39198056 -6.9730134 -1.4171493 0.050620735 -0.519507 2.9479063 1.9088241 2.3383818 -1.2634609 -2.49121 1.541492 -3.094386 -3.6989217 0.8916431 -6.482659 5.949002 1.3957237 -2.780431 1.0143992 -0.6152144 0.7228978 3.3355618 -1.3326495 1.3555732 -2.7249007 3.1178126 1.2863408 -1.1624736 -3.6151767 4.234246 0.23003569 -1.5367553 -1.0552444 3.8918529 -2.5323563 -3.6882412 2.3880215 -0.23063707 1.8024578 6.8251076 2.9184947 -0.9052676 -1.8511795 -2.9882798 0.123976186 -1.7815223 -0.66400355 0.7525998 -0.2121219 0.24481186 -2.043767 0.38499087 0.9365111 -0.90198946 1.9055496 2.7405353 -0.58051145 3.4527464 2.8153384 0.9008493 0.63399124 0.46725953 3.2831912 0.88399005 1.7329332 -2.0357847 1.120043 -0.39174187 -0.039398603 1.7356452 -2.9999025 -3.1749947 -1.0192707 -4.603738 -0.15025139 0.4287574 -2.3833826 -1.7706946 0.1678969 -1.6455379 3.5399613 -1.3132242 -1.4059374 2.4972067 -0.15513612 1.3512161 0.056962967 0.69034255 2.0047312 2.0966675 -1.8671877 -3.0840795 -1.1524823 2.1488729 -1.8071103 0.52421016 1.8110582 -4.242309 0.69552124 3.1338449 3.6522412 2.1973624 1.155174 -2.3754497 1.1225055 2.104184 -5.0018873 0.97939074 -2.040681 0.5864767 -1.2970763 -0.65369606 0.2940964 -1.0250609 0.75202197 0.112993926 1.0498128 3.4544332 1.1614456 -0.20291148 -0.30842572 2.1703594 4.209373 6.1373587 -3.1358676 2.5070922 0.8492268 -4.2225313 -1.6024665 -1.5041345 -1.204015 -4.1561995 1.652325 3.814315 -1.4712849 0.054859236 -0.43656802 1.042459 -0.63452977 5.6542096 1.7944795 2.7460492 -3.8837693 -0.5137252 -2.7560043 -1.266033 0.9710492 2.217674 0.90633994	N(pros)-methyl-L-histidine zwitterion is a L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring; major species at pH 7.3. It is a L-histidine derivative, a non-proteinogenic L-alpha-amino acid and a zwitterion. It is a tautomer of a N(pros)-methyl-L-histidine.
25244096	-1.1732727 2.44229 -4.2824764 -12.908882 -6.9792004 -4.942384 -6.366284 5.335371 -4.7596927 9.701711 12.254738 -10.680362 10.354143 12.124207 9.068906 -8.921019 9.587189 0.28846598 -21.376255 -6.7262106 1.2214098 -9.084912 -3.038367 -15.383961 -4.1104293 -2.6417272 4.229253 26.251598 -7.9351797 -8.1799755 -1.5203968 -1.0623984 5.8938875 4.778353 11.947869 9.044112 -0.9238049 7.187034 1.4456183 -1.4804714 8.511507 -4.88202 -0.9290004 -14.580463 -8.349608 2.4567177 3.7250133 -0.4884001 1.3174965 10.6588745 11.01342 -5.9272194 12.869229 14.585257 6.472492 -1.904253 -7.405561 -6.028348 -2.8073945 -9.569496 4.9439683 -10.066816 -0.69665635 15.9955435 -5.9143105 2.658594 4.468069 -2.8912458 9.610274 2.1985335 8.997677 3.5517106 -14.9371605 2.664415 -5.5873885 -1.3454185 -11.2028885 8.230054 10.347703 -2.7874546 -8.118349 -1.8703723 -4.3478885 6.087102 3.7293386 -0.7831302 -0.17189798 -5.7762394 13.124402 -4.2391205 -3.491211 2.8583958 13.673084 1.16812 1.7644211 1.5915253 8.041236 1.8232594 2.8485155 -2.1857305 4.565242 -6.838778 -13.563906 -7.136872 -4.530657 7.8872294 -1.2335656 -4.6580763 8.843374 3.3268492 -6.0338373 3.306217 -16.694817 -3.2502902 -2.2181227 -7.9080377 -4.974585 3.9127517 7.894226 18.812687 13.940172 2.7836711 11.288394 4.1907945 5.494422 -23.573896 13.443331 11.967945 -5.3869834 12.26338 9.145101 -2.7298477 -16.534271 6.903857 16.456873 -0.2842113 -3.0941646 4.272046 26.760132 16.068758 -13.016425 -1.2200675 -4.5881443 11.018939 10.864442 -34.28997 -4.6829453 2.9065049 -20.713623 3.7108862 -5.005418 -2.0862906 -27.636776 11.086521 3.9471204 -1.0418413 10.535885 16.032028 20.707056 -12.114514 -21.678768 6.0884137 -2.73847 -14.178772 8.231712 -2.6193678 5.266262 17.421534 -9.596333 1.6325758 5.0460544 14.434173 0.7769425 5.223646 -7.1623926 -4.8597665 16.74584 13.555648 -10.384854 -6.979449 2.9865754 -0.55739594 -13.857101 -3.4583237 13.463182 1.6780535 -10.263222 3.1246195 1.1888363 5.4140153 2.013044 16.781603 6.4112787 -5.0676193 -0.4293743 2.2877069 10.112086 -1.907065 3.8019283 5.5077415 0.4578628 -1.8295571 8.000441 7.81956 -3.7702308 -4.3953404 3.1442 -6.4119673 6.1992636 1.2600293 -10.36829 8.397848 1.1602882 -13.610894 7.7978644 -4.030584 4.4366326 0.74431753 10.757236 -4.0893674 1.2523801 9.66323 -12.09955 6.855393 -20.23839 7.3208656 -0.87999135 1.9728285 -0.058449242 0.805647 4.3357253 6.960315 -5.5841465 -10.026131 4.071902 2.7482579 3.2154925 -7.456649 -5.571484 -11.803731 -1.8734376 3.7627761 -1.1744299 -5.599883 -2.96951 5.1386733 1.5912824 0.031579707 -5.646198 12.555643 3.5154636 1.1696932 2.6064687 2.0726693 0.64472187 -5.9549193 8.112386 -10.781687 -3.4032936 -6.1435647 -2.4996133 -17.467205 -8.879349 2.866335 -3.2291234 11.295384 5.1756034 5.8940997 6.002599 -0.56010026 -4.9915934 -5.649022 6.7102175 10.500814 2.7764597 6.8546104 1.5891405 6.1232924 7.9593544 -1.402188 -20.184153 11.332598 -12.530521 -0.09955561 12.028774 -4.3090086 0.46454966 -1.6259508 17.508413 10.382413 11.838364 6.5180798 10.607239 2.51162 -0.1698368 -10.079257 4.366394 4.902833 4.34273 3.9766393	All-trans-5-methoxy-2-methyl-3-hexaprenylhydroquinone is a polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone, a polyprenylhydroquinone and a member of hydroquinones.
71464523	-2.1243486 7.2453 1.24772 -11.162385 -2.2921588 -12.787965 -2.8819149 3.1766183 -6.1219425 0.7612725 7.081394 -8.539334 0.23881698 -1.4091359 -0.54437506 -4.822878 -1.3582182 -1.9261756 -10.855442 6.3947477 -10.358562 -6.0938883 -3.2629173 -7.92647 -4.191291 0.7607746 4.9782066 4.5580134 -3.8725712 -8.198 0.8728027 -5.214116 0.009967163 6.58793 3.293396 7.0530906 0.19221143 3.9977055 -0.13410005 10.12876 -3.9378011 0.9200394 -1.6222162 -2.5831633 -10.486731 -2.0918317 3.346253 2.409179 -4.1164837 8.412537 9.42347 4.0828395 0.13642217 5.111556 4.691019 -0.6861557 5.5114713 1.7528919 -2.5143147 -2.918283 -0.8544606 -4.738861 8.098276 5.272347 -7.591425 6.26587 6.30549 3.4235823 -1.5040472 2.3302565 -0.49146616 8.794076 -8.551899 -0.6311956 -5.009286 -0.32732373 -6.155875 0.48644224 1.6004407 9.8362255 -8.25777 -5.115194 -2.400609 6.253275 5.006687 -5.134444 1.7872313 4.2102556 9.032194 0.6888387 -1.6837858 -4.421888 -2.8787665 5.7690988 -0.28580928 3.635789 0.6235168 0.9908964 -9.143118 2.1873603 2.4694753 0.814881 -5.459377 -6.231101 2.626883 -5.1060386 -4.441954 0.19453868 -0.88253665 5.2509136 -6.4709697 -9.289332 -7.959503 0.9367304 4.20096 -3.7884712 2.8461072 7.1216364 2.6123652 7.005832 2.309708 -1.0652014 -7.2159367 -0.4475562 7.921456 -9.185626 11.462023 13.086763 -0.824947 1.3215536 12.515968 2.9586842 -9.566878 7.96826 8.97439 -1.5396658 -5.2278132 -3.972025 12.787167 0.06016609 -2.3324811 -3.5919454 1.9350991 7.510036 13.946173 -13.709567 -1.5374821 4.843951 -8.1240425 -0.048080973 6.1696277 -3.7683756 -9.672224 4.7539616 -0.7903705 -0.57746667 7.4960847 3.508201 7.362305 -7.388266 -8.876374 -0.4682731 -4.514659 -7.7244244 3.951869 -7.6468725 16.592926 3.6843557 -5.030958 -0.75312155 -3.854486 5.934481 4.8135157 1.1436988 -0.66835284 -5.670229 14.836387 11.085274 -14.006777 -14.145618 8.613337 -2.4797404 -7.560725 5.093646 7.525381 3.8476133 -4.470254 3.1837897 3.5857806 5.97639 10.272305 5.4373913 3.032565 -7.5270977 -3.1531596 -0.19226013 5.711674 3.6427357 1.1420342 -2.431908 -3.6109388 -6.8617578 2.8010857 6.473584 -0.50307167 -2.048462 6.589704 2.7890532 7.480138 5.7472916 3.4818373 2.2293546 0.83276993 1.133442 3.4844792 5.907005 -9.582982 2.1262875 4.497514 -0.629669 1.4122862 -0.5639051 -6.0902762 2.5728815 -11.543011 1.2387252 -0.30368882 3.0982594 -7.184203 4.707859 1.4562057 6.7062473 -7.44619 -3.443966 3.018231 1.7642627 2.4986436 -0.14128666 -1.8265454 0.7093818 3.1748838 0.03336796 -0.9338688 -1.5914199 3.819861 -5.1125927 -1.5155901 -1.9892923 -7.2282166 3.4453769 8.324068 6.5633397 0.41130114 3.6820526 -4.8217 0.020937465 8.686908 -3.6075635 3.6155849 -1.1264554 0.43347746 -6.764147 -3.693911 2.2771225 -0.6321954 0.502794 3.4804063 5.5606914 7.2868004 -3.221747 -0.034421597 -0.6021129 1.4265842 6.455404 12.654901 -3.3262541 0.48716745 2.9204721 -3.5270212 -1.0066285 -7.3084674 -1.3802046 -2.295269 7.585645 9.602868 -1.125566 2.1380272 2.4757307 5.4871674 -2.519333 11.988149 -2.1409142 8.244041 -6.8855543 -2.6905253 -9.2185955 -0.65697443 0.061519247 4.829048 3.9577885	Ala-Phe-Thr-Ser is a tetrapeptide composed of L-alanine, L-phenylalanine, L-threonine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-phenylalanine, a L-threonine and a L-serine.
25245440	10.130922 22.436247 7.6526732 -11.44249 6.6055927 -25.176748 -7.126115 17.801699 0.21964484 16.869905 22.32238 -16.948545 0.6688018 6.7783346 5.67661 -13.284836 6.4903445 3.7215605 -35.827282 11.16611 -22.057188 -18.548641 -17.42704 -22.722294 -18.707455 11.955435 4.761153 23.075691 -11.557522 -18.271338 -0.9344109 -5.8880787 0.72811604 18.050766 25.169056 12.040045 2.199643 25.81525 -1.1719145 9.138544 -12.903196 -7.4678307 -4.4076295 -9.195813 -22.587112 2.7884336 7.334137 1.1078721 -5.3171835 9.893683 26.756964 1.9913269 18.184677 14.007594 20.078018 -10.35441 2.7615204 -2.549009 -8.540474 -14.137378 5.532437 -18.057322 8.069347 20.697481 1.0515273 -0.20004049 7.7055674 0.4405058 8.122531 -2.9770212 1.9416765 5.3288817 -21.577978 9.304213 -2.942684 3.9477632 -18.906427 11.731381 8.211317 6.36651 -11.554499 -10.65253 -0.0834913 13.19053 3.4870048 -2.368054 12.90212 9.088334 22.498863 -13.462801 -2.311794 3.0304124 11.48913 0.9114238 -8.475745 -0.5254098 15.045249 -1.2031618 8.506708 7.568704 12.3530445 10.656698 -13.541896 -1.5820298 -8.764488 1.084094 1.7132411 -1.6479504 11.318911 26.344957 -21.151773 -1.8513709 -18.19092 -4.6772847 14.683976 1.2041578 -6.159669 3.499308 18.129572 18.762959 28.009699 -1.721812 -24.197424 -0.25500047 16.036959 -34.448624 32.40245 23.388733 -3.0953493 26.18981 19.82004 -5.9658136 -19.032845 19.571234 28.428904 -0.79219836 10.958408 0.47896498 33.23936 16.223108 -3.7627506 -5.4470224 5.401846 19.06217 32.003803 -31.74259 -7.138031 32.404007 -27.279968 2.4422703 14.645919 0.6939455 -27.585392 3.0571957 -7.9509974 6.3767805 18.550306 25.88953 31.321346 -11.546387 -20.033932 5.909543 -22.069399 -14.754973 15.281593 -10.771319 27.36152 18.318222 -20.654572 3.7253666 8.616442 17.01359 9.666355 -5.4108047 0.6248307 -6.1690373 30.768827 11.558071 -5.4328957 -11.6669035 2.138643 1.3395374 -9.257662 -2.8960118 16.26816 2.8406806 -4.8295827 -3.5036302 6.744459 5.089744 14.674865 20.719292 1.020834 -3.7726452 -6.7072186 6.9130116 4.7722044 0.39146957 1.0184618 0.07632662 -11.314296 -10.238437 12.787316 17.697895 4.4158998 -0.6967542 3.1706302 -4.5358143 14.071147 11.994181 -1.2293816 3.7861035 4.526581 -3.500574 0.8028384 7.990726 -5.7479677 3.8373716 17.876537 -3.0824053 -5.024256 -2.3343587 -12.740775 9.66782 -27.79451 -7.687304 -8.157315 -1.5278039 -2.776974 2.21218 0.14265652 13.789922 -7.4202423 -9.919646 3.0106592 2.0696368 25.464437 -6.065953 -5.505696 -6.284352 5.98647 -1.8242794 0.56429183 -8.6703415 13.163242 2.3613775 3.5889554 -6.5420713 -6.0419464 6.889292 18.553583 7.151835 5.227575 1.290652 -0.18433528 4.9559436 10.462848 -22.275024 -10.462422 -8.16747 1.5049744 -11.299783 -4.610233 -6.269604 9.798948 -3.1506164 7.8318434 -0.18333972 15.414625 -7.9565587 -3.9929645 4.034675 14.500885 1.0815852 20.410772 13.329142 -2.0226922 -13.495762 6.1856318 -0.09064823 -1.8246757 -4.8904753 -11.729234 -0.025267005 18.81029 -3.546982 0.6578088 -10.193147 12.185807 0.6128267 20.71716 2.544611 17.630121 -6.2862062 7.3756514 -18.346989 0.07334902 9.655326 7.030648 9.661475	Linoleoyl-CoA(4-) is an octadecadienoyl-CoA(4-) resulting from the deprotonation of phosphate and diphosphate functions of linoleoyl-CoA. It is a conjugate base of a linoleoyl-CoA.
122391318	-1.8695658 11.476348 -0.3414478 -13.937765 -6.4318357 -20.77375 -3.4993415 6.5724206 -9.05414 3.223196 7.6729755 -21.816444 0.4099674 0.7895804 -3.69207 -4.9726186 -1.4971995 -0.56250334 -23.516558 9.106818 -15.402839 -13.624345 -0.736585 -18.17494 -8.277129 5.708221 4.6314316 17.130188 -8.195984 -14.971775 1.4033952 -11.023629 -5.090401 13.6114 12.891843 11.340351 -7.803467 15.792538 -4.0864573 15.284717 -7.9847727 -4.0696173 -4.8143854 -6.3325243 -18.849785 -0.93121076 -1.8782313 7.126022 -3.341568 16.574593 13.664776 6.9831195 4.314533 8.671658 9.324921 -3.079845 6.628071 2.9456112 -1.5146589 -7.868888 -2.514256 -19.374464 10.769248 20.515205 -4.544135 6.029399 11.025509 3.2990258 3.7420833 -0.55815256 2.9847915 10.508204 -14.418562 4.676955 -7.640237 -2.2279263 -9.526262 8.540436 3.0646877 11.887423 -14.945607 -5.0930433 -2.8183413 12.52178 9.156447 -12.411915 3.6609263 7.739531 20.761705 -2.7503746 -0.819994 -0.23187731 2.0399406 5.4116426 0.18351766 9.070479 0.96682036 0.030047446 -3.9749658 3.4554555 9.861287 2.841014 -10.126277 -10.880784 -8.128331 -2.3947663 -9.092944 5.4716825 -3.026602 10.342129 -7.5776644 -6.5765743 -16.257193 0.3785006 1.8139989 -2.2678585 -0.49074775 11.758121 8.123139 13.217008 9.693262 5.6669426 -12.114622 -1.9030964 3.1378086 -15.465308 19.058355 23.987595 -6.038695 2.5488193 19.046503 -0.7859309 -13.627359 9.58993 13.603045 -5.262074 -3.903013 3.0039637 29.177513 -2.515801 -10.894175 -2.219306 -3.6585245 10.199478 20.42103 -26.111961 -3.8676853 10.568455 -7.1432285 2.7249742 0.91909057 -3.1002705 -20.44707 7.6414576 2.2787313 3.5638041 14.88946 14.91394 19.240767 -3.7287805 -18.004873 3.4484866 -4.540696 -14.983744 2.8351262 -5.629731 21.46371 10.02467 -7.335447 6.970985 0.17812452 17.521746 3.1879265 3.809622 -6.8960166 -2.2261138 25.670013 16.855295 -18.973858 -25.91475 5.6932764 -4.4089856 -13.821743 6.300395 12.81122 6.982224 -8.310446 4.2468657 13.23777 15.0258045 11.915697 20.96429 2.6410897 -7.5166416 -0.2974042 0.76098114 8.602196 8.669831 4.7432675 -2.6641831 -11.0531 2.360534 6.914772 9.025396 3.9571528 -6.6759624 4.486975 1.1259657 9.2748375 5.4284763 4.0930104 -3.0026357 1.8054291 -3.8649898 1.4579251 2.4897926 -11.837394 -2.4231284 15.910301 -3.6676047 -5.743578 9.083492 -8.916113 10.882849 -26.980227 3.6687193 -9.897159 9.650091 -13.288393 13.720387 6.067057 8.163545 -10.379178 -8.0141325 10.201802 -1.0870496 14.238875 -0.9473722 -11.142048 -4.115725 -2.4673297 2.5908167 4.4959946 -4.4113793 9.736428 -1.9939222 -4.42687 -5.541195 -11.072994 3.2890668 13.694667 4.430954 -4.152853 7.531166 -2.031182 -2.5992901 11.570855 -7.308451 -2.8474522 3.1546183 4.3450327 -11.725258 1.018254 -4.4844465 6.1675577 6.2289557 6.855772 -2.6478045 11.91295 -9.414727 -2.581351 -5.6958976 -0.30569905 5.8940396 14.51667 10.21768 -5.2114635 -7.4267282 2.9228075 -6.1800976 -12.515608 2.4297247 0.4879628 4.1692557 16.168169 2.585887 -0.46413505 -1.513176 9.612777 1.4667945 17.352962 -1.0584725 14.245101 -15.651863 -3.4629793 -21.21608 -0.3691198 -0.7464699 9.460593 9.563936	Fumonisin B6 is a fumonisin with formula C34H59NO14, originally isolated from Aspergillus niger and also found in unprocessed coffee beans. It has a role as an Aspergillus metabolite. It is a fumonisin, a triol and a primary amino compound.
5283356	2.2949905 2.895768 0.7596112 -2.9203322 -0.16381934 -2.130751 -2.7017996 2.487702 -4.725907 3.3982446 5.3646264 -4.1080184 2.3406594 0.33967453 0.0026391149 -2.7585435 1.8696104 3.216583 -5.8370514 0.049150504 -1.6849726 -1.8367503 0.20532858 -5.4846153 -2.4528809 2.5251634 1.281142 5.691516 -2.875503 -3.3324368 0.07278946 -2.1791751 -1.2281194 2.8902102 5.8730927 4.1382847 -1.1532558 4.9227157 -0.11139813 3.025236 0.22731227 -4.60996 -0.2859861 -0.9893121 -3.8275945 1.8115027 -0.3499577 0.59782016 -0.564929 1.595229 3.6888638 2.4541512 2.8574421 2.590718 0.57596356 -2.9196324 -1.0224922 -0.7508991 0.87683713 -1.7642992 -0.15187499 -4.064683 -0.5645845 5.9754276 2.54194 1.1422004 0.26612568 -0.28820735 2.6912994 -3.680122 1.5200521 -1.571611 -2.5226827 1.8920581 -0.8920393 0.6756675 -1.3486294 3.9420497 1.4439206 1.620322 -2.8354745 -0.29662365 0.6845032 4.963978 0.57858735 -0.39813069 -0.42916718 -0.3328094 5.641255 -3.321855 1.6658766 3.2296498 3.627719 -0.8459481 -0.39633578 -0.27282593 0.14016175 -0.09767806 2.0004668 2.7596116 2.381827 1.2469184 -2.6097054 -0.27847338 -4.1520276 3.4597712 0.44261676 0.5663439 2.4796314 3.5194936 -2.9080298 1.9806404 -5.1946836 -2.194822 -0.41753033 -0.07862526 -2.0757082 3.4271116 3.273153 4.995267 6.322352 0.9470969 0.19090644 -0.19381651 2.9662428 -8.589979 4.16862 5.063127 -0.42205814 3.4859521 5.268701 -3.592926 -2.3323753 2.0659287 2.969397 -1.9093184 2.0955198 0.3970647 6.110924 1.4487264 -2.325396 0.7226199 0.6638009 2.2655022 4.578421 -7.3309445 -2.9367878 5.0157933 -3.7547638 -0.81652945 -0.014712408 -0.5179702 -3.9554884 1.3511288 -0.9178358 0.38586888 0.8571888 4.081895 7.2215257 -0.5219 -5.194201 3.265811 -1.2069458 -3.1585183 4.778068 0.9453069 1.5661765 5.5669107 -2.1981363 2.6429815 1.3916136 5.6416726 -0.93916947 1.2356415 -1.6612567 0.92320514 6.037124 1.5144857 -4.7377357 -4.8229246 0.8521426 0.8364631 -2.7777774 -0.08969057 3.0585313 1.6348183 -2.0546825 -0.29007086 1.7527831 3.2363276 1.0352507 6.2418637 0.0032950193 -0.6603014 1.1980392 1.9600132 2.0334766 2.189148 3.1905878 1.6850584 -1.5331788 0.2416754 1.1720707 0.67959446 0.74041617 -2.7300382 0.49601746 -0.8516661 1.231913 -0.43144152 -2.4516232 0.8665024 3.9304914 -4.7308755 1.3327153 -2.487246 -1.0912784 -2.4548833 3.3939402 -2.1124208 -1.7912459 4.412573 -3.0032787 1.8795516 -7.475799 2.2813551 -2.930279 -0.9799069 -2.5178401 3.1573637 0.6598252 1.0512588 -0.85032636 -2.0216157 0.75802124 -0.48211908 3.8087926 -1.7396843 -2.663591 -1.8812078 -2.0647938 -1.5932462 1.6165116 -1.3441606 0.37335753 3.0197325 0.21485732 -0.06529463 -2.356885 5.013651 2.8617976 -0.12309906 0.19532433 1.0422829 1.2886305 -2.4691622 3.9020557 -2.5197244 -3.6597025 -2.670051 1.3207779 -2.9370153 -1.7173598 -2.7538934 1.3344684 1.1445574 2.6319578 -2.509909 4.3195662 -0.60913146 -2.418824 -2.7612128 0.25324625 1.3280733 -1.1131426 5.4155154 -0.89932835 0.34645388 4.1222587 -2.4202805 -4.5249944 1.4561543 -2.9068346 0.0075151436 4.068898 2.9933019 1.0858625 -1.0438095 3.3999732 4.3065786 3.2397122 1.5444852 2.2491405 0.14626439 1.4983299 -1.4614072 1.573478 0.6082242 1.5606638 2.016982	2-undecenal is an undecenal in which the C=C bond is located at the 2-3 position. It is an undecenal, a n-alk-2-enal and a volatile organic compound.
45480616	-1.1344258 2.9269214 0.62171346 -0.5672073 -1.2887615 -8.630436 0.4492162 -1.0175647 5.373766 2.06688 -0.003633231 -1.576561 -3.609957 3.9513855 2.023795 -0.18341233 3.0876935 -3.5743546 -10.806934 3.8066602 -1.794353 -7.566335 -4.0672407 -1.5725195 -4.0908523 -0.052562073 0.6425931 3.7259254 1.0309355 -3.0217657 1.2596155 -1.0948759 0.4124041 3.678321 7.6473923 -0.15329865 -2.1307447 4.2976103 1.1536847 -0.01076024 -4.024698 3.075009 -0.576538 -0.90991324 -1.3130877 -1.2570528 -0.5029299 2.423626 0.5434801 8.777424 3.4215739 -1.6595145 4.1534595 -0.0024714768 6.5896416 0.5841244 -2.3212173 3.586473 -1.6922327 -0.3411605 1.8034334 -2.77963 0.5096734 3.337468 -3.5506613 0.95650756 2.5924127 1.6984587 0.14130561 -2.9270868 0.48809764 2.168272 -5.367502 2.0760436 0.18402797 -2.8168561 -8.128905 4.6168704 0.3873626 1.9122834 -5.075125 -2.674664 -1.9733006 2.136494 2.025077 -1.6516888 3.13943 -0.15905756 3.668395 -1.5480627 -1.4643508 -0.29571736 -0.40489808 1.7942824 -1.2367551 -1.4319044 4.321708 1.3222357 0.8760126 -2.7107449 3.9738626 -1.7999116 -5.462681 -0.30864102 4.0315146 1.9552094 -0.94404536 -0.76219106 0.17683445 1.9939791 -3.2186549 2.033058 0.9685373 -1.0196823 5.904821 -4.0342484 -0.72727436 3.2106502 4.287192 3.1444387 2.7413692 1.058784 -2.7789073 -2.1655886 1.9290204 -8.302106 7.4066315 3.619235 -5.1746917 4.0295467 0.34194005 1.844739 -6.1981535 6.9793057 8.987263 2.0193694 1.7331617 -0.9701089 6.952766 6.474156 -2.9555485 -0.484307 0.117170066 1.2434475 8.226913 -3.6064916 -3.2271354 5.8558245 -5.5682917 0.15826896 2.82517 1.5639665 -5.0000625 2.0168753 0.43550602 1.4727997 7.48625 3.3767934 8.231728 -3.017618 -8.097345 1.697719 -2.591586 -1.1268358 1.3092107 -1.0384306 11.448658 4.5529976 -6.084516 -0.024374746 4.3290973 6.7419662 2.3255281 1.5196486 -1.7598811 0.02555573 4.444971 6.1954126 -1.4977322 -0.9371477 -4.0360365 0.3566049 -5.4617033 -0.056619473 -0.4468603 -2.203937 -0.42500746 -2.0216527 1.16246 -0.3934441 3.239734 3.0834696 1.987901 2.3714159 1.8598396 1.6874828 2.1501384 0.63473666 0.8940473 1.2170408 -0.1291375 -0.5106828 2.19734 5.9768887 1.63734 0.2603429 0.017587721 0.9934391 1.1190221 3.4172857 1.083043 -1.5350217 -2.998903 -2.1216161 -2.1018996 3.8033977 -0.27401927 0.24703825 1.9563671 -1.6947823 -0.80940527 -0.08467069 -0.9520762 4.0881786 -1.86828 -3.4812713 -3.7078545 1.6711893 2.1765993 1.6306822 1.3356245 1.727965 0.85283893 0.71139395 -1.3823203 0.8707857 4.0701814 -0.5651797 -5.8410945 -2.9164093 -2.0304148 0.4808709 -1.3209596 -0.12687145 3.2086916 0.51180935 1.040923 -2.0938988 -1.3286332 -2.4088879 1.7542385 1.5551914 -3.383484 3.0999627 2.4157026 3.4228652 -0.34400558 -5.1284018 -1.8618485 2.6457033 -3.436496 -1.7239195 0.29046577 -0.78493035 -0.33884138 -0.22062184 1.8046025 1.8444037 3.8193798 -0.45631748 0.33973628 -1.2746896 0.4173045 1.4808178 5.178587 4.0034866 -1.1042683 -2.624598 2.4112253 2.5058897 -1.8339128 -1.0567515 0.7235218 0.9524375 3.0950718 -3.520203 -1.803839 -2.6386187 4.79409 1.9559221 2.1974883 -2.534608 7.441944 -1.3829589 0.41251534 -7.329348 -0.8729585 -2.1076334 2.4784038 1.7231823	2-O-acetyl-alpha-L-rhamnose is a monosaccharide derivative that is the 2-O-acetyl derivative of alpha-L-rhamnose. It is an O-acyl carbohydrate and a monosaccharide derivative. It derives from an alpha-L-rhamnopyranose.
150914	-1.0105554 3.6858995 -1.6959494 -5.884281 -0.5209851 -7.33913 -0.25011975 4.7325425 -2.7118573 1.3081707 1.8353608 -7.4959264 0.048156757 -3.730684 -2.7576609 -4.6891522 -0.18551044 -1.0236893 -7.3943334 3.3557131 -5.056097 -5.944568 -3.0004556 -5.93524 -1.6555536 3.09258 2.8324363 2.0902195 -3.69601 -6.89706 -0.93279105 -3.2949092 2.1615489 6.5926685 2.7398577 3.6146522 -2.5289445 4.693641 1.662458 7.895227 -3.0524883 0.009841491 -1.083933 -1.4412901 -9.018416 1.0393686 -1.8808768 3.2352564 -3.5798376 5.039803 3.373914 1.892271 0.6316097 4.053786 4.0875125 0.27715468 1.7417899 0.031955242 -0.08667222 -2.7010825 -0.115961105 -4.025131 5.129371 4.5364966 -5.097327 4.224059 4.2719874 2.5559902 0.6572454 1.7194536 2.5416052 4.7725415 -6.19612 0.04626611 -3.67085 -1.6700145 -3.1622725 0.28905356 0.50437933 5.5629444 -6.1659865 -4.7515097 -2.8135257 4.707257 4.287125 -3.034021 -0.7506771 4.549685 3.8387756 0.43576595 -1.1227047 1.5808693 -0.66363925 4.5795517 -1.0798408 1.0807692 1.209343 -2.0954618 -3.441306 1.0132698 2.688248 1.9379089 -4.073912 -3.683305 -1.5049244 -1.7293003 -1.9046241 -0.03838171 -0.8492937 3.587617 -3.3573005 -1.8670989 -4.890935 1.0238129 0.47999063 -1.7284509 2.9251301 3.608768 2.008301 5.4430737 1.893646 0.1556435 -4.4668007 -1.1944318 1.1746883 -3.9649704 7.395292 7.855461 -1.2309002 0.87354463 7.735036 0.7148305 -4.1264634 4.8280454 5.309472 -1.2713094 -2.0309246 0.57096523 11.975605 -0.55699694 -0.84448034 -1.0778787 1.5633311 5.5703025 8.072018 -8.4950075 -3.2002664 4.9493685 -4.7605534 1.3803073 2.073968 -0.84068096 -5.028765 1.521645 -0.22073294 1.0659591 7.676482 4.232762 6.499209 -2.106832 -8.557876 0.45345804 -2.014202 -4.9188666 1.4218811 -5.954718 9.005979 3.9953525 -4.5174246 0.5107145 -1.2605174 3.8462918 2.2062218 0.95494205 -0.2827104 -2.7547567 10.347611 6.658732 -7.2580576 -9.487265 4.918379 -2.9611797 -6.0653124 2.513863 5.5868506 3.9793568 -3.1642005 0.1344577 3.5576012 4.4817166 7.2217555 6.643787 2.114962 -4.0388255 -3.4855065 1.3639008 2.81754 3.7936962 1.814383 -1.9888 -6.4653316 -1.9638579 1.5126537 3.9986691 -1.1273437 -2.788104 3.8405442 2.4608867 3.7863169 3.9116497 1.0869789 1.3474039 0.24022576 -2.0636692 4.157661 1.2521982 -6.410777 -1.5198312 5.447521 0.40785497 -0.753713 3.583456 -5.40501 3.8677642 -9.614894 1.2338803 -3.556112 2.294831 -6.1685314 4.13783 0.06963426 2.3934288 -7.08524 -3.4028578 1.7051232 2.9313724 5.4847116 -0.75824815 -1.2096393 -0.7152402 1.7420601 1.0829568 -1.2205647 -0.1439139 0.8900208 -4.6260796 -0.14750189 -1.1079972 -3.2647817 1.7543714 6.899841 1.5938084 -2.605424 3.4681282 -1.8790038 1.3458922 6.7388387 -4.02853 0.84556365 -1.8311713 0.77307206 -6.4746494 -0.2559951 -0.1271318 2.4930892 0.8510287 3.7223067 2.0234628 5.207494 -4.1344833 -3.6717536 1.0809243 4.295605 4.2909784 4.635103 0.94074553 -1.9273789 -0.7937612 -1.7492045 -2.0217497 -5.1876645 -0.06688878 1.5069095 -0.3277607 5.42858 -1.5637966 0.7749978 0.47319973 3.7049656 -1.3497806 9.278098 -2.805431 4.0169554 -2.1929214 -1.5069904 -6.187936 2.5452347 0.38071436 4.8138914 3.802857	Gamma-Glu-Gln is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of glutamine It has a role as a human metabolite. It derives from a L-glutamic acid and a L-glutamine. It is a conjugate acid of a gamma-Glu-Gln(1-).
70697837	3.9610536 28.28461 11.862795 -9.543908 -17.290842 -69.34056 -1.0214863 -1.5966947 46.87662 32.669003 12.127366 -21.860943 -32.78564 51.43407 25.04214 -4.488468 54.217064 -32.65516 -102.93579 42.191284 -24.992563 -71.589516 -47.36326 -20.389734 -54.404453 7.2397094 8.2284975 55.81726 3.5304878 -28.929327 10.764245 -1.7181221 6.7011633 43.842422 85.52452 -3.0790114 -13.353592 45.46556 -4.8905873 -2.069646 -46.096004 18.472143 14.961353 -6.839489 -14.472914 -8.2437 -2.1512895 18.868578 -5.4393077 79.50077 38.53786 -24.122946 45.260162 3.011887 59.11158 23.184786 -19.722113 45.43698 -15.048137 -7.6961937 27.240248 -38.271576 -6.3637395 52.530647 -27.045086 -6.2647133 20.13308 16.11566 11.467006 -35.49607 -5.668525 19.695963 -55.027485 21.396444 8.265342 -24.067251 -68.1367 60.041603 7.3034644 18.679394 -43.844334 -21.93266 -14.04699 27.563936 22.467731 -17.471836 30.439383 -3.8534865 43.328014 -18.080305 -1.2639935 -2.5102744 -1.7689936 14.488371 -10.307311 -10.136935 32.777374 14.283716 -1.372513 -19.588863 40.834614 -19.920185 -52.38479 -0.6865645 36.99436 30.171974 -13.185106 -13.590868 1.6354125 32.699112 -37.094357 28.45548 10.96401 -12.044358 53.92849 -40.757114 -18.512302 16.796701 50.94994 40.157284 38.21896 16.484236 -33.272434 -17.620907 31.488422 -94.48783 69.182785 31.251629 -53.157078 42.939735 0.78619415 4.296954 -62.51826 59.551674 89.396194 23.471508 20.73739 -5.129522 69.19748 62.079327 -41.43367 -1.139958 12.102163 21.223406 77.350914 -46.22954 -40.55651 61.422012 -58.989357 7.7952943 16.535986 9.222907 -47.283424 24.64708 10.421874 19.357384 63.467396 47.962685 83.8001 -26.694054 -73.794586 14.104673 -30.718481 -10.690613 -4.0764384 -2.1695292 109.53683 40.72372 -51.016632 -9.119197 35.643005 58.671837 19.595434 -3.3497655 -15.933096 -4.25274 41.9376 50.943493 -13.253609 -0.71983576 -40.588375 10.352621 -47.72618 -0.9333626 14.385322 -15.668902 -7.5488386 -24.766106 14.135741 -2.3341506 34.219284 31.54487 16.957748 10.842872 18.778303 28.068724 22.551392 -2.4809067 14.104054 18.084356 5.278978 3.8976874 30.27901 60.472855 18.219559 0.619044 0.39345288 -2.378081 7.189312 34.19636 8.487561 -9.608963 -39.204987 -30.79507 -11.697392 31.65728 0.027864799 -2.458012 22.522015 -13.547969 1.883831 -7.0430465 -11.322082 33.52275 -23.293146 -41.830574 -41.600243 16.19361 23.3257 25.5862 5.3963156 12.736281 18.592508 -4.6023593 -5.3931303 9.248495 47.29905 -6.885863 -54.456497 -42.350327 -20.601896 -0.9524118 -9.246373 -7.283083 20.105062 10.263403 2.1597767 -16.318993 -18.033186 -17.799261 13.080494 17.273697 -25.13179 23.945875 24.468271 42.514175 9.22412 -60.409252 -17.47543 18.003794 -42.4085 -13.821896 -4.889076 -12.816103 -0.97685117 -16.738874 32.2146 15.767755 41.265255 -9.676551 0.3704613 -7.7329483 0.33037582 21.070688 58.67464 42.322186 -11.268621 -13.475944 19.755682 10.518752 -26.792912 -12.840979 -5.527488 2.5012653 27.979164 -36.744118 -41.50958 -23.372364 57.734745 24.15334 24.97373 -19.703087 84.44727 1.3353517 3.6412358 -69.07309 -2.0343585 -14.295803 27.985851 23.547062	Gummiferaoside B is a triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has a role as an antineoplastic agent and a plant metabolite. It is an enoate ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
53493582	7.1749854 4.2162676 -1.1554036 -3.1599538 -7.4279666 -4.7049894 -5.815851 -2.2803895 4.9206486 10.287604 11.226318 -11.23606 -3.7417977 16.660433 6.1648517 0.8137501 17.692436 -3.9714823 -9.846892 6.794097 -3.809463 -16.48724 -9.871792 1.2007327 -10.082568 3.9990525 -1.209003 17.738195 -1.0251095 -10.386713 2.79446 2.6630003 -2.593937 7.313644 13.5422325 0.9242183 -2.5406215 6.9886875 -5.951154 0.94378054 -8.482633 6.598473 21.193806 -5.761799 -2.630794 -1.5785954 0.99453956 -1.1674827 -4.8113995 4.798574 9.021191 -9.409837 4.8488784 0.8765813 2.1635826 13.816267 0.17839316 11.435672 -1.5344542 -0.3427686 10.99157 -11.050432 -5.5398273 17.51282 -7.26576 -4.7435393 2.3792777 6.2857523 0.4410181 -4.6287866 -6.8649483 0.09775604 -11.487093 -3.325913 6.7494774 -6.3320208 1.1514496 14.490613 5.072281 7.93442 -4.0331283 -3.356236 -1.1477388 10.843698 4.706965 -6.9546432 2.279565 -6.741379 12.992667 -3.2514658 6.7495055 -2.5318148 -5.180178 3.6313446 0.40912396 7.832426 -0.9683831 4.631801 -11.318001 -4.3690495 0.8018451 -14.678885 -6.8586054 2.374195 6.5331125 7.7880692 -9.010449 -13.472854 -4.6075954 11.482478 -10.227009 8.084082 2.8711627 -2.1918545 10.225795 -6.030638 1.3797245 -3.3605185 7.2215915 11.709775 3.9932482 6.0506864 -4.8899827 -3.456876 12.635111 -13.628593 11.158979 3.3188643 -4.104063 9.884608 0.48330525 2.9197547 -13.593532 1.8855249 12.014414 7.713247 3.336262 3.8370948 14.739449 10.387766 -9.258018 0.62459075 1.9686805 5.68466 2.7024512 -11.517489 -10.397928 4.9740644 -2.8818083 -0.31253597 -7.7131767 -4.322375 -9.744296 3.6142209 8.162526 -0.6940858 5.718768 6.7425957 10.12963 -5.4767547 -4.1201634 2.7786689 -6.9804635 -3.203253 -15.570708 1.6228027 12.962749 2.9934444 -8.404257 -5.389266 4.07701 8.20486 0.113057956 1.5761868 -2.6364198 -3.677247 -0.9535283 8.77296 -3.5724819 2.8739629 -6.0166826 5.1114035 -11.442109 -1.6719629 7.992945 0.50549394 -11.633531 4.045585 2.386523 1.2005224 11.932788 6.19677 6.5290976 -9.889454 5.9328556 -0.22865191 11.005978 -3.467265 3.1173205 2.6360726 2.1465006 3.9360683 6.538586 11.708067 4.0777993 5.9243345 9.978456 -2.6253383 5.651133 7.62028 0.9651365 0.32573578 -9.7616005 -8.239095 5.73918 0.8825265 -0.101850286 -3.613988 3.0978348 4.250615 7.3056664 -7.2191114 -8.595857 -1.3709278 -0.15243399 -12.487582 -2.1764457 4.717746 3.5734956 8.872067 -0.94253767 4.276901 4.8666325 -8.170454 3.1634645 4.111025 4.5782175 -0.961765 -4.3908467 -15.584947 -6.9890695 1.4562223 -7.7481546 4.2058897 -9.807926 -4.796235 -0.9536128 8.565974 -5.8795657 -8.118312 1.4304358 2.6044006 -3.863891 0.41860455 1.1868017 11.73822 5.941785 -4.497446 4.4275856 -1.4626603 -11.935017 1.4259405 -8.777979 1.1782879 -5.2225575 -7.449407 4.0848455 -0.96081555 5.4657574 -5.1229343 1.4038521 0.06940897 -5.1449075 16.106033 8.387775 -1.6907883 -3.8580077 4.533121 -3.637616 -8.097327 -14.128229 -3.853112 0.3495839 1.0239286 -1.0171859 -6.5770426 -14.146653 1.1223806 12.133922 5.107777 7.989017 -2.0603628 17.341167 5.4510694 -6.939758 -16.582838 1.477585 -4.714288 3.708024 9.199381	Fatsicarpain D is a pentacyclic triterpenoid that is oleana-9(11),12-diene substituted by an alpha-hydroxy group at position 3 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has a role as a metabolite, an anti-HBV agent and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
50994309	5.27187 4.7676635 -1.6990116 -4.583374 -7.045915 -6.0312223 -6.868773 -2.1642334 1.2107396 10.8540945 11.397017 -11.110451 -1.7322206 15.849358 5.572016 -0.5551837 12.29812 -5.205383 -12.414116 4.962537 -6.210306 -13.557388 -8.83398 -1.6805813 -12.225584 3.4787772 1.4377874 21.436108 -0.68374014 -9.4627695 2.8103766 1.817151 -4.263502 7.4309907 14.429587 0.95937437 -2.4049785 4.6160536 -7.1996884 -0.41272536 -4.0104084 3.595808 14.336515 -5.0749836 -4.750471 -4.416495 1.7511731 -1.0132873 -0.13863096 6.5711074 8.563994 -6.8012285 6.6913915 1.3319923 3.4701421 8.953483 1.7044326 7.86987 -1.656322 -4.0727243 8.4836035 -10.851635 -2.0560856 17.06866 -6.1334386 -3.804908 5.3600097 4.338015 3.2474809 -5.206827 -6.2530837 3.0541863 -12.01031 -1.4324291 4.378056 -4.550389 -2.828158 12.701732 4.637579 5.2187076 -4.782083 -0.16366798 -1.6344838 10.10852 5.184577 -7.586426 3.876538 -7.661816 14.923877 -3.524682 3.6561615 -2.7989445 -1.4124203 2.1157055 -0.53488207 7.642704 0.31558895 5.4198217 -6.239628 -3.5495975 2.6947615 -11.458959 -7.338152 0.7905723 4.7135787 7.3287687 -8.826889 -9.390956 -3.7214417 10.236931 -10.533205 3.617649 -1.4906265 -2.0104406 5.866114 -6.0776234 -1.0161407 0.033890724 7.375791 11.582832 6.237858 4.9238896 -0.98962235 0.35896215 9.720529 -16.339798 12.613739 5.4913864 -6.129182 9.359574 4.9970746 1.3456445 -12.231249 3.184266 9.847418 3.581368 2.2602355 4.7275243 13.902594 9.006906 -9.527739 0.15812618 -0.11590937 6.1875715 3.758071 -13.507061 -7.3761964 4.53433 -7.2462344 -0.7275818 -7.6671143 -4.699562 -11.537135 7.0870094 8.011067 -3.1818876 4.0737886 7.898026 11.331299 -6.1606693 -7.129491 3.75943 -5.0516953 -7.826821 -12.412691 0.94248426 10.042889 4.724246 -7.747658 -3.4807026 2.0505378 11.184925 -0.87451255 3.3912203 -4.5153837 -5.510874 1.5191656 11.335899 -4.9834347 -2.285793 -3.7552097 6.4110665 -9.19187 -1.3547127 8.083095 1.5753795 -8.463833 2.6398637 4.577924 4.246627 8.059709 8.08547 5.7694983 -9.643724 6.668584 0.8736356 9.527446 -1.289736 3.5648632 5.2152348 4.742808 3.4506445 6.80961 10.758196 3.9985902 4.3995113 6.810726 -2.8321357 4.7602425 5.0596957 0.16970696 -1.6716298 -8.25503 -9.400912 2.0493007 3.0133395 1.1851641 -1.5491524 1.735216 1.7280988 6.6199517 -5.1699824 -6.0311823 0.2626238 -1.414815 -8.682606 -4.8161707 4.2219815 0.03056994 10.34218 0.17268832 2.3254406 3.56818 -6.2987285 5.4736166 2.52338 4.482532 -1.6314123 -4.6276627 -13.410491 -6.850039 3.1584313 -3.7167392 0.83427024 -6.6390395 0.6589991 -2.8561645 5.426001 -6.1624794 -5.8741016 1.6772566 2.5618029 -2.4350903 2.6697857 0.17015724 9.154137 5.504535 -3.4089 1.6509742 1.8073815 -8.597284 0.83614254 -7.6449676 0.5559891 -3.174139 -2.1187859 4.624199 0.4880694 6.3636947 -3.7625594 -0.27473903 -4.8032036 -4.8090754 10.991295 8.198391 -1.7033252 -1.9431686 4.0574503 0.016529232 -7.025998 -15.240377 0.6414697 -1.576381 1.8906329 2.1019964 -5.7423716 -13.034045 0.5987611 11.981958 5.7578917 7.7364273 0.77382493 16.029264 1.2831489 -6.8639617 -16.598934 0.24669397 -2.2878728 2.279621 7.5927625	Cornusalterin J is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a secondary alcohol.
86289657	0.35458452 2.0547535 -0.056778044 -2.6700642 -1.8550974 -3.2595024 -1.5440141 0.95543784 -1.9873145 1.6866794 3.0830507 -3.4506824 1.201556 0.5865616 0.3302936 -0.70332205 1.1733618 0.14365119 -4.807659 1.6736292 -1.7348607 -2.6825192 -0.4485301 -4.4733634 -2.3484836 1.0564469 1.5709656 5.2028584 -1.9957204 -2.9745967 -0.16065611 -1.4422212 -0.88184935 2.9707158 4.405516 3.2574909 -0.25953853 2.6142168 -0.7389904 2.2612379 -0.23422788 -1.1855218 -0.8153575 -1.3044344 -2.9168797 0.9723315 -0.019091591 0.42658216 -0.6219478 2.1461258 2.551638 1.1707147 1.1317683 1.631133 0.9358848 -0.6590702 0.27905306 1.468333 0.53209597 -2.0660806 0.017547973 -3.1303415 1.2627732 4.228947 -0.64067584 0.666494 1.9541076 0.689265 1.4078887 -1.752574 1.8945419 1.8557447 -3.201989 0.2608475 -1.6468552 -0.26005962 -2.8465576 2.8634229 2.0810204 2.5300202 -2.4853768 -0.4905209 -0.06283089 3.0512817 0.97274816 -2.2430496 -1.3199942 0.39463705 4.0765176 -1.5174365 -0.4258337 -0.3136903 1.9064298 0.43660465 -0.5294572 0.7773379 -0.38486993 -0.42480907 -1.0355626 0.9988258 1.8307257 -0.43212533 -2.449432 -1.702995 -0.8837383 1.0023146 -1.7762107 0.79734516 0.46445683 1.6745592 -1.4972441 -1.2256029 -4.0164027 -1.7889178 0.4750597 -0.7963326 -1.9654837 3.3684585 1.6503181 3.6082022 2.8559835 0.5690957 0.4955008 -0.10059631 1.1390454 -4.201113 3.4316146 4.595849 -3.0430174 1.485113 2.8567224 -1.6221408 -3.3073232 1.0801059 2.642702 -1.1212096 -0.10611531 0.048846632 5.6985397 1.1664176 -1.1220326 0.22482626 -0.37262273 2.0639646 3.060366 -6.3629627 -1.9097633 2.4295642 -2.094292 -0.078278445 -0.93415546 -1.265904 -3.94122 1.9390061 0.8973291 0.06838915 1.2428658 2.6975317 4.0632625 -1.632361 -3.728682 1.6264976 0.35089007 -2.4890134 1.5045308 -0.5508203 2.8037455 3.1203225 -1.3806762 0.8566687 -0.15712105 3.9298108 0.1297334 0.88893807 -1.3457016 -0.15088224 4.2676244 2.3159518 -2.8507795 -3.1372335 0.9534514 -1.1324155 -3.2685506 0.4318119 2.387909 1.3683684 -2.1462665 0.32053977 0.987091 2.2414877 1.8701861 3.9819434 0.6852158 -1.1650052 1.0380999 1.4750308 3.2258189 0.77095735 1.5633051 0.47747564 -0.84678316 1.170278 1.1185607 1.4739275 0.13605109 -1.68501 1.1319894 -1.4128745 1.8045942 -0.41500193 -0.035141036 0.72023594 0.8556686 -2.148785 1.5038415 -0.57768273 -0.8456055 -1.3625109 2.3881767 -1.0290354 -0.7762623 2.7527165 -2.2707305 2.2543206 -4.623606 1.473129 -2.2466898 1.7112148 -1.1963702 2.2467237 1.350525 1.6947165 -1.1015918 -1.482997 1.0598997 -1.5325596 2.0458796 -1.1366845 -2.8573697 -2.0792477 -1.5847505 0.4356805 0.3712392 -0.43624574 1.513481 0.6510135 -1.4945278 -0.3119185 -2.1013212 1.6346728 2.986459 0.71475124 -0.5815393 1.7961713 0.05676578 -1.6714091 3.5258126 -1.2928907 -0.9349573 -0.5368891 0.79976815 -1.9891742 -1.3245511 -0.80839753 0.16617669 1.8606638 3.5633054 -0.7701673 1.9994613 -1.8120128 -0.5128691 -1.2648618 -0.13279104 1.4089246 1.3185816 3.1740937 -0.3529131 0.15789135 0.5353808 -1.3882544 -3.459797 2.3637109 -0.008942641 0.7577568 1.9418502 1.0375345 -0.5420399 -0.5841042 2.194816 2.0859563 2.246591 -0.054933064 1.9374921 -2.2136834 -0.64823043 -2.7160263 0.16469878 0.4132492 1.4602982 1.647248	(2E,6R)-6-hydroxyhept-2-enoic acid is a hydroxy fatty acid that is trans-2-heptenoic acid in which the 6-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from an (E)-hept-2-enoic acid.
1216	0.22170511 3.9485476 -0.8947682 -1.6480927 0.27473912 -4.633965 1.5747852 3.6367393 -0.71955067 1.6623255 2.4962773 -5.0589905 -0.41545093 0.3905927 -1.5567558 -1.3332342 -0.5411564 0.09947468 -6.2173233 3.664508 -4.143576 -4.207471 -3.6316109 -3.2817593 -2.5975583 2.3346472 -0.18502377 1.6974875 -2.0891738 -2.612261 -0.6976615 -0.19417016 2.0838 3.0588667 3.1078184 2.5835238 -0.68299365 3.5876343 0.00990854 2.7553604 -2.5451274 -0.12788413 -1.7348735 -1.0555809 -5.3324146 1.8252689 0.61078626 0.35932422 -1.7967154 1.1110353 3.1714826 0.35315883 0.38080662 2.1070342 3.4002252 -0.89570826 0.46038362 -0.24722964 -1.3469299 -2.378484 -0.59294534 -3.539244 4.0457816 5.481238 -1.5946065 2.4993749 0.80190575 1.0982962 0.7753416 0.92655027 1.1058952 2.4813514 -4.7072673 1.4433665 -0.8739749 -0.20672134 -2.0029202 1.6457149 0.087268025 2.127286 -2.8574986 -2.197476 -0.6268266 1.298661 0.38075298 -1.9737754 2.1844227 2.5456476 3.4681373 -0.33005288 -0.8691271 0.2331883 0.880698 1.0260355 -1.4049275 0.81421506 2.5480025 -1.6699264 0.63832486 0.925569 3.4597454 2.798637 -3.1565516 -1.9079543 -2.017621 -1.2734572 -0.08801115 1.1558304 0.9976639 2.8178532 -2.704702 -1.3412987 -2.302781 0.34215203 1.279064 -1.056718 0.70760506 0.5308374 2.0506604 2.942313 2.2947152 1.1431862 -6.586267 -0.33935905 0.21451074 -2.6396334 4.535945 4.629936 -1.1317612 1.2325928 4.288367 0.88392437 -3.0445359 2.4395468 5.120916 -0.68381196 1.8856766 0.4584263 7.172351 0.01849401 -0.67925227 0.82149583 0.5467265 3.088874 6.049171 -5.8523674 -2.252663 5.2709365 -3.3916216 2.0154138 3.1938953 -0.22399832 -5.0800786 0.59611064 -0.8504544 2.9167027 5.6392674 4.2042346 3.817655 -0.888931 -3.0917685 0.8373014 -3.522776 -2.0688946 1.0177609 -3.412678 6.6638727 2.0467198 -2.1951056 0.01911413 0.8468754 3.0641067 2.330627 -0.7101489 -0.7704401 -1.394285 8.135579 2.59868 -2.3652654 -3.7183015 0.94484854 -1.6796114 -3.792841 -0.32507 4.179775 2.2572565 -0.0012610182 -1.2134621 2.3866813 0.6645024 3.6752734 5.179846 1.7478101 -2.8801236 -1.8638393 2.3828363 1.5901436 1.0722973 -0.73495716 -1.5052649 -4.772422 -1.7172787 2.8027332 2.2020392 1.61597 -0.41454232 1.0952964 0.7441369 2.9518433 3.2601547 0.7214305 1.1487372 -0.15633738 -0.5834499 1.0123496 0.26894802 -2.9361823 1.3746103 5.069621 -0.5703325 -2.7537498 0.6275115 -1.971616 3.0459077 -5.581501 -1.198962 -2.9702427 0.74732643 -2.9420462 1.3796159 0.1108163 3.094564 -3.0626957 -0.6795984 -0.27926737 0.11960232 3.1007047 -1.0143274 -1.0968399 -0.87618893 0.45119128 -0.21726991 -0.3632905 -0.28075173 2.2309897 -1.889666 -1.4171432 -1.3711021 -1.0128762 0.5107214 2.972969 0.9559585 -0.55235326 2.101655 -0.59244764 0.7953848 2.1096165 -4.682305 -0.14406335 0.94240063 -0.38149077 -2.8286335 0.0058606565 -0.660767 2.6796792 -0.36838126 3.6700337 -0.9201904 2.3312113 -2.22604 -1.601196 1.4441056 2.5557606 -0.98972076 3.8394442 2.3899536 -1.0457722 -3.0665903 -0.14376453 -0.9040026 -1.0246365 -2.5418508 -1.6441544 -0.44809067 3.4680536 -2.4631615 1.3702588 -0.14676416 1.7740264 -0.15919665 3.9438026 -2.8039598 2.1724072 -2.014854 -0.36893517 -3.3369179 -0.41096658 1.361727 3.3235588 2.4375508	2-amino-5-phosphonopentanoic acid is the 5-phosphono derivative of 2-aminopentanoic acid; acts as an N-methyl-D-aspartate receptor antagonist. It has a role as a NMDA receptor antagonist. It derives from a phosphonic acid and a 2-aminopentanoic acid.
448223	2.3869941 5.4073358 -2.2286952 -2.315464 -2.720576 -8.036607 -5.8220778 2.464897 -0.38917422 3.4107764 2.1317863 -2.7591252 -0.383235 4.4487243 0.5434777 -0.296344 5.6192374 0.5444531 -6.48055 6.4044523 -3.919206 -1.528585 -2.9353535 -4.7789106 -2.7585385 -2.1173246 -0.25927633 7.8150105 -1.9362466 -3.7154636 -0.8921073 0.19538265 1.4535799 4.228355 3.955911 0.97787356 1.7973951 2.6448476 -0.83599645 1.166246 -4.830656 5.6974096 4.197805 -0.59601825 -2.8355453 -2.8638365 3.6025658 -1.3685728 -1.0110447 2.8047748 5.6839795 -2.8109133 2.0794036 0.74276155 0.42896473 -0.82151693 -2.4086926 -1.5091285 -4.6089463 0.2764805 2.6417625 -2.213329 -0.86198175 6.4001718 -3.6034136 1.8314734 -0.657272 1.286307 1.7113729 0.55261785 -2.0942297 4.78306 -4.097771 0.6627294 -0.19715807 -3.643058 -6.7233047 6.422456 3.394016 6.2569184 -1.8744221 -3.8208938 0.6446887 4.002589 -0.643262 -5.632225 2.481165 -2.1679525 7.9421544 -3.5227995 -0.6497408 -3.3091807 -0.88271326 3.9566863 -1.830763 1.71294 -0.5713107 -1.9455668 -3.9321275 -3.068494 -0.6053009 -4.3288126 -6.0553083 -1.5621184 4.069085 1.7925262 -2.3900964 -7.0218115 -3.4048147 4.4679623 -0.61164755 -2.3987195 -0.0292584 -1.1690224 6.920055 -5.639167 2.4460757 4.4301248 3.6294153 3.3544319 -0.12180677 -0.9158396 -4.1282587 -1.4667947 6.1153345 -7.296672 8.296947 4.3211017 -1.6285868 2.7621045 4.6831 1.8620205 -9.028331 5.3826456 7.5853677 2.279858 1.0670716 -1.1855938 2.4434474 6.00137 -1.6037 0.06777625 -0.59426475 2.093214 8.155757 -4.006831 -3.2738664 6.066273 -4.192118 3.308382 5.340327 -2.318176 -7.041525 0.7792327 0.81342167 0.03484867 5.3714643 2.3018024 5.051742 -5.040598 -8.311404 -1.6206871 -5.751239 -1.2686185 -2.5625584 -5.0537567 12.826907 4.76636 -5.968706 -2.9977272 0.21648401 0.122593835 5.471837 2.2452247 0.7643292 -2.057945 3.3674452 5.9396863 -3.912407 0.8363043 4.7760024 0.7790948 -5.655144 -0.22805072 3.5191407 -1.1834371 -3.244227 -0.35997277 -0.43339595 1.8063421 7.332143 0.45265725 1.4318738 -2.253585 -2.668163 0.7443889 4.2001185 0.7686757 -0.07191645 3.0500174 1.0941373 -4.731951 2.197669 4.5502973 2.9226856 3.6639261 4.1983557 -0.5868187 3.2501416 5.604813 1.2762702 1.6231095 -1.177978 0.3145311 3.1623123 3.3932285 -1.41649 -2.3194635 -0.4827459 -2.0648804 2.9569488 -5.5436716 -4.7358847 -0.7504583 -4.6478615 -2.2352836 -1.037795 -0.052803613 0.36007077 0.7187474 2.4719396 3.9356294 2.0424223 0.17687544 -0.7682542 2.581876 0.9507177 1.0693923 -1.3804511 -1.5020777 -2.2999322 -4.7668757 -3.7932322 2.1582189 -2.5888424 -3.4826446 2.0007088 1.2653748 -4.8059106 -1.5670336 4.2610693 4.2020574 0.7800089 -1.6562699 -2.1072164 4.247262 3.5528557 -6.036139 1.067287 -2.2161562 -3.2632315 -0.5625841 -4.639108 -0.7467576 -5.929854 -3.0003228 -1.5550542 -0.10141869 3.1742015 2.7870455 0.57254386 -2.4575837 1.9933043 5.9376063 8.20205 -3.0809507 -0.3015721 -1.6722397 -3.4283435 -2.379097 -6.15651 -4.865713 -1.8984973 3.0677629 -0.5736831 -5.3324766 0.19658759 -2.3332775 2.8269384 -0.6054423 2.8947022 -2.5442414 8.835883 -1.9322431 0.27014142 -7.8119326 1.0659686 -1.6536685 2.1421452 5.544114	Ecgonine benzoate is a benzoate ester metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases. It has a role as an epitope, a marine xenobiotic metabolite, a plant metabolite and a human xenobiotic metabolite. It is a tropane alkaloid and a benzoate ester. It derives from an ecgonine.
25000	3.6232548 5.834651 1.8779773 -2.0873082 -0.10296905 -5.072715 -3.696085 2.5301147 0.99857485 3.2643497 6.7444496 -2.6197407 -0.35351184 -0.5521376 0.37394717 -1.5529709 -3.3248596 -0.42868555 -2.2300258 1.865472 -4.243077 -4.1141844 -2.30234 -1.7546743 -4.1683297 -0.58061135 -0.6507333 0.33493423 -1.7969768 -2.1511886 -2.9414551 -2.733866 0.45049912 0.33948863 1.1895036 2.9126644 -1.4422594 3.9877348 -0.021702917 2.9403868 -3.1705499 -3.9919348 -0.37346464 1.8493093 0.51396567 3.4705148 3.605726 -2.0315962 -4.761065 -1.7724547 5.418648 -2.2503338 2.1889656 3.275318 2.3000252 -1.5235559 2.0080736 0.16662492 -3.763503 1.2739649 3.2381864 -0.3308918 -0.053224325 -2.245871 1.9072404 1.860359 3.6409442 2.5380454 0.042940512 -1.0712247 0.8556927 -3.8482802 0.8737447 0.8587605 -1.3766884 -4.067476 0.28434944 0.22969437 5.9195275 -2.05897 -1.6554301 -5.686264 -3.347218 -0.42181024 1.651958 -3.6833177 -1.1882963 3.0069642 0.43098217 3.3913007 -0.0015959069 1.4775933 -0.6328254 0.561033 -3.0299954 1.3748305 4.191926 -3.4894452 -0.63431287 0.67419785 0.08750054 1.9556109 -0.998785 -1.0734978 -3.5246625 -0.91480947 0.5337136 -2.610339 4.3137693 -0.95261574 -5.6728544 -0.24757735 1.136987 1.4887272 1.66128 0.34857702 -5.8332915 -2.4637594 0.6411156 1.50796 4.694231 -1.0591799 -3.9412754 -5.711427 2.8197618 -0.72448355 2.7027924 2.4786034 -0.5456377 0.1492778 -3.4931977 -4.6511507 -1.8658253 2.07291 -1.8137193 1.9720837 4.067255 -5.589146 3.7548304 -0.14599524 3.6971672 -0.53471947 -0.95860386 2.3847206 4.331742 0.23035346 0.6621416 7.462678 1.4553059 -0.55394065 0.71396154 -0.96803784 -0.29782796 -4.2739334 2.1930687 1.466549 2.1775784 0.32058656 -0.8608384 3.2263806 -2.7781599 1.0520308 -3.479987 1.0799565 0.971632 -2.98183 3.063033 3.00297 -4.975014 -2.7981353 3.7615926 2.3699183 1.5976 -3.861035 3.628198 -0.13404089 7.34091 4.0514946 -0.2662964 0.6449087 -0.6381842 0.3442557 -3.4825988 -1.9577676 -2.0308769 1.6570432 -3.1270516 2.5349627 1.844262 0.063570246 2.3372252 5.099774 -1.5882571 -0.4963882 -7.784202 0.011965007 1.9381208 -0.95551646 -1.2218655 -0.3030369 -5.476088 -2.25995 3.5915558 3.9419003 0.31768435 -1.5168896 2.193007 -0.6600234 1.9101331 3.9981866 -3.152479 1.7736635 -1.2043815 2.594102 0.63549674 -3.759503 0.1783162 -1.1984719 -1.3053493 0.22575128 0.74630326 -0.7261716 -1.6713479 -0.723246 -0.24783732 -3.3152602 7.697656 -4.7182493 1.505746 -3.8261933 -0.45801523 3.6598344 1.5077207 2.7076914 2.4680705 0.41509408 -2.7649946 1.8036983 2.0160549 1.2139591 3.6563177 -3.3171942 -3.0592244 1.1028141 2.1628344 -0.28269196 4.875255 1.8352726 -2.7146833 2.6151242 -0.54534227 3.9563618 4.258708 -2.2933383 -4.524167 -3.0493302 2.6252868 -4.589082 1.6321707 -4.502197 3.676325 -0.8084137 2.198502 0.83692217 -0.9282313 -1.7467408 -0.31525347 2.3248372 3.674669 2.519746 2.1952221 1.9381981 5.1615906 5.0375986 5.95443 -1.5430753 5.7623343 -1.9413016 0.8888473 -0.33258912 -2.8641818 -1.643718 -3.3000083 0.16004859 4.038512 -2.134961 0.14092518 -0.71710545 0.16055232 0.91649055 7.3527102 2.0212233 0.9912991 -3.7092426 4.8799467 -0.020449487 -1.0322528 0.039085202 2.9866617 -0.10774884	Cobalt dinitrate is a cobalt salt in which the cobalt metal is in the +2 oxidation state and the counter-anion is nitrate. It is an inorganic nitrate salt and a cobalt salt. It contains a cobalt(2+).
71627202	0.29007232 10.990084 -0.8174535 -2.2460735 2.155831 -12.263 -2.7614303 7.5511627 5.623521 5.8676896 7.0924754 -10.380242 -1.5740451 11.727214 4.298587 -4.680052 3.682118 -2.3600245 -20.467741 6.6811314 -6.5674686 -8.4349 -12.828419 -6.184795 -9.325983 0.053603202 0.7321534 7.7350316 -0.6198851 -6.7843075 1.4824321 1.9534457 3.7135935 5.607549 12.824504 3.0552776 1.4631062 6.8472857 3.4945045 -4.985927 -3.1337667 2.4301467 -3.9148605 -3.5953746 -7.7552423 0.923876 4.049562 1.5130826 -0.221145 7.442239 10.17669 -3.9600468 6.314258 7.180233 8.792306 -3.608063 -2.0297298 -1.9431202 -6.121635 -5.4109397 2.8395016 -4.089237 5.264722 7.1879287 -6.064377 2.1391492 0.93803823 1.916991 1.8927884 -0.42141962 1.7148066 2.9726644 -11.738317 2.6232572 -1.364841 1.6907341 -10.045224 7.318396 3.6869292 2.2572033 -3.6674004 -5.6192007 -0.2704411 5.473614 -0.57140917 -0.5163884 7.997772 1.2554629 6.023657 -5.8065424 -3.518034 -2.0398204 4.203428 -0.08990419 -2.2906022 -0.8761305 7.2245536 -1.1993808 1.3390604 -1.1608928 3.7333674 1.2551682 -10.901471 -0.54006547 3.7885556 -0.36619693 4.0306067 0.32823324 2.6484613 8.492281 -7.039703 -0.67530763 -4.4988165 -3.5153053 8.874659 -5.51287 -0.8032485 2.4584389 8.63141 9.593819 9.510693 -0.52516526 -12.173714 -0.4578297 7.232604 -11.660157 17.206818 7.0619817 -3.7591486 10.570297 4.6783886 1.4310024 -12.589865 11.206971 18.388947 0.39110816 4.7812314 -1.2056594 15.311905 12.8941145 -1.832471 -3.299302 3.3764963 8.645545 13.337259 -8.353104 -5.2549663 13.083158 -14.078353 2.2680135 7.65958 1.2297237 -18.308416 2.2203858 -0.76947856 1.1905879 12.244378 9.621011 12.480801 -8.242107 -8.460958 -0.60268605 -12.983094 -4.324747 4.4411445 -7.0942936 18.073849 6.6694846 -6.2911863 -2.3408546 3.669932 2.806169 9.316128 -4.620773 0.5694198 -1.6521698 9.317538 4.1024256 2.256175 2.82288 -2.6238773 -0.6983865 -2.5710258 -2.1549826 8.579558 -3.3372705 -0.47425246 -3.4744244 -0.09773977 -5.1455035 10.105011 3.0919785 1.1288606 -2.0409532 -2.1213512 5.0549073 1.2176381 -3.821118 -0.6675714 0.102266066 1.0347457 -4.6037464 6.5564227 8.428038 2.4370906 2.4996133 1.3582556 -5.30696 6.3888707 5.9187646 1.3389757 5.111722 -0.5276679 3.2873235 1.869487 7.3504853 2.2821217 5.653467 3.2073417 -2.9863067 -1.8025151 -9.901929 -4.874028 2.7743316 -7.200318 -4.6352415 -1.983326 -3.5521758 3.5740106 -2.9960403 -1.9200022 4.642064 -1.4348261 -0.53540397 -1.8614076 0.6764678 7.178156 -1.9245484 -2.3297863 -4.194954 1.7432823 -4.8202925 -3.1864989 -3.2965374 4.232633 1.0651617 1.4021076 -4.0927653 -1.3042039 0.85328066 5.3616 3.9195368 4.011619 2.3308418 0.7509443 5.02849 0.0954874 -12.718442 -4.2128453 -1.7751013 -4.5061936 -5.5851936 -4.224977 3.3866177 -1.8541183 0.5479775 4.0595465 3.703216 3.2486503 0.207251 0.49323225 2.7933507 5.1635423 -0.6217818 11.1237755 3.7645402 3.4731102 -3.8390648 2.5587149 1.966434 -0.3352846 -3.807448 -3.7959924 -0.43384653 5.7459025 -7.354562 -1.6628569 -4.0505 6.4126105 -1.5275948 3.8671207 -2.4296367 9.726081 -3.3942792 1.3815243 -7.2692676 -2.5655239 2.7823756 1.9068075 2.5570328	2-thio-N(6)-dimethylallyladenine 5'-monophosphate is a purine ribonucleoside 5'-monophosphate that is AMP substituted at C-2 by a thio group and at N-6 by a dimethylallyl group. It is a purine ribonucleoside 5'-monophosphate and an aryl thiol. It derives from an adenosine 5'-monophosphate.
23672378	-2.8727086 4.37985 -1.6624835 -2.8919513 2.0752652 -4.9322324 -7.1089306 3.154651 -2.1865907 2.6259792 6.256793 -5.1074123 -0.16192354 6.7648582 5.2117805 -4.0202603 -0.83148026 0.42306522 -10.994485 4.3611097 -6.765109 -0.34433103 -1.3911599 -4.8637943 -3.014333 -1.1331208 -2.214883 6.9241776 -3.9073744 -4.440295 -0.77156615 -0.1812593 1.5546788 4.7080517 0.87038845 3.596147 1.9179115 5.4174867 0.12615441 -2.5341978 -3.4503894 1.9572849 0.87446755 -1.7117748 -4.1982203 -3.0167797 7.6871815 -4.5542703 -1.3279017 3.3840365 6.488965 -0.46218365 4.6410065 2.5435581 -1.4714146 0.39175484 -3.0152342 -3.4971771 -5.78127 -3.1719346 -0.06378761 -0.7915569 -0.16975549 2.0727205 -2.0589678 1.2897791 -0.6349166 -1.9799675 0.53882766 3.3667963 -0.339329 1.4801606 -3.117962 0.7575018 -3.461488 0.032311037 -6.0145497 6.9837766 4.6656427 7.8624763 1.9587078 -2.517474 1.5631177 1.2220917 -2.8742561 -1.0672162 -0.03410119 -0.14913522 9.159546 -1.2712564 -3.2864456 -5.7972126 -0.49008465 0.37763888 0.35366696 1.1065755 3.1068878 -2.1857169 -3.3539107 1.1923372 -3.2149436 -1.0013438 -4.0805254 -0.95036066 1.7710464 0.4998196 1.2409718 -5.6964583 0.68019176 5.1023455 -5.5987353 -2.4819558 -4.024704 -2.851814 4.747809 -0.28904468 3.793525 2.2039392 0.32320547 6.1714067 4.334053 -1.8075154 -7.499112 -2.7789345 7.2606215 -7.772147 9.165365 2.3473737 1.3927857 2.057162 6.100865 -2.2107937 -5.3732886 4.557556 5.720171 3.7243342 0.48750484 -5.125778 3.1940355 5.439501 -3.6884685 0.88439214 -0.73353153 2.6081545 10.2281885 -7.0476255 -3.1189716 4.636535 -5.3972588 0.7453996 9.451744 -3.8267345 -6.735268 -0.22773737 -2.217755 1.2646016 3.8843348 0.5053513 3.8621345 -5.5995126 -1.6643023 -0.9906508 -7.1798296 0.1137858 5.4390497 -5.612958 9.890681 4.162885 -4.3353457 -1.0443476 3.2266097 -2.032713 6.887004 -2.3338065 3.5190935 -3.4925146 4.8026114 0.51344943 -3.6741912 -2.1854463 3.8575048 2.701484 -3.0287628 -2.3692822 4.4031014 1.6930536 -5.5389085 4.7902527 -1.4292827 -0.027695429 8.321795 1.0229592 0.41144675 -1.079045 -2.9941254 -4.514995 1.3783994 -0.9250468 0.20444159 -1.0715771 0.00074926764 -8.046599 3.4962404 5.973685 0.29904684 2.9026597 -0.71123224 -0.66172266 5.495663 6.0953226 -3.3290253 4.8834414 2.1052434 3.2863705 4.6944156 3.165644 -2.10075 4.6505594 -1.3500509 -0.7714905 2.2383127 -10.025883 -7.076657 -1.846132 -7.3901477 -2.343738 6.074421 -2.1807234 2.649148 -2.8041291 -0.44271907 10.399507 1.1796889 -2.2029443 -0.9303632 1.8459104 -0.04269565 0.99863505 -0.6751904 -0.385691 2.0811234 -4.4424443 -3.1003988 -0.9886397 -0.21840683 -0.7322898 6.491094 -1.1330546 -4.09368 0.590719 0.392816 4.6477847 7.8178654 -1.3552159 -5.709973 0.5812644 1.5214972 -6.1708903 0.3213123 -4.773053 -0.61323106 -2.6460867 -3.5626442 3.2371712 -1.8792105 -3.3929143 -3.8876386 1.8502734 -0.31443012 4.2572765 1.9047239 -2.2360532 3.1732972 7.1873517 12.217455 -4.1053524 3.1271596 1.0238886 1.5568998 -1.1474386 -4.3349805 -7.3806076 -5.630586 5.6589546 7.9032803 -4.315892 5.197241 -1.5193233 4.146217 -0.7870558 5.255903 0.58785874 6.4181743 -4.0111523 3.0032804 -3.5681603 -0.9046583 2.5478985 2.1682284 3.3510406	Glymidine sodium is the organic sodium salt of glymidine. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has a role as a hypoglycemic agent. It contains a glymidine(1-).
119326	1.1949506 4.611879 -2.7082024 0.25573996 -3.6360254 -4.626015 -7.7044983 0.5197593 -0.6871809 5.62853 5.1330924 -5.187438 -0.84188986 12.2286625 3.5143325 -0.13425219 7.3294625 0.2516581 -10.29549 5.420577 -4.6249924 -5.3688684 -4.101098 -1.9029672 -4.6762943 0.37490034 -0.34779978 10.339293 -1.0013281 -3.236871 1.680106 -1.0715 2.1386867 5.144007 7.9086776 1.6360874 0.60026956 3.2577438 -0.8146156 -1.2721074 -2.7890863 2.2127988 3.7672808 -3.2077725 1.7096055 -4.1296954 5.2474704 -4.809206 0.41387683 4.498594 6.520246 -3.0712857 4.937691 0.39493 1.906776 3.5837195 -2.992967 -0.32088664 -3.4834914 -0.27010217 1.9571081 -3.4186535 -3.2748647 6.441106 -1.426877 -0.60835004 1.8845845 5.5820355 3.3267064 -3.0674984 0.048446447 2.4765549 -2.8479521 -0.030697659 0.92874235 -3.540977 -4.9900618 10.764179 4.8176208 7.3756094 -4.386614 -3.5208383 1.5212286 3.585489 2.7867153 -5.4508247 0.9256141 -4.4749537 9.936233 -4.569568 -0.4077955 -1.9514873 0.8996262 0.99029803 -1.8383147 3.109753 -0.58063596 -0.39250958 -1.6498302 -2.1633081 0.4008881 -7.58981 -8.423326 -1.8892769 5.2860694 2.8031013 -1.0427376 -5.844802 -1.046956 1.6961758 -4.5370665 -0.8494506 -0.09002298 -0.29044968 6.4456863 -4.2861786 0.26465774 0.5947085 5.194672 4.32307 2.9238362 0.56635684 -3.0402718 -2.7358963 6.4607115 -9.717756 9.77547 2.791495 -4.816314 4.715864 4.4147253 3.1841366 -8.4820795 4.1128855 9.676354 2.8954387 2.6420596 0.49306908 2.5142264 8.0857725 -1.1683816 -1.695069 -2.0456526 4.4449 5.2227187 -2.8125746 -2.4432564 4.892227 -5.0280194 0.5187501 2.577781 -1.3965136 -10.011226 2.0535216 -0.12485454 -0.37737894 5.6746445 1.3972998 3.4169376 -4.7975864 -6.5326667 2.6179717 -3.6764178 -2.9604466 2.3221695 -3.9037774 7.6262813 5.51572 -4.0124016 -3.1411734 -0.94560075 4.448902 3.4995046 -1.0238091 -0.4787205 -1.1477709 0.29526967 3.2433016 -1.4366348 2.3623734 2.4162002 1.197959 -6.050145 -2.4355974 3.7278264 -3.834069 -4.168002 0.9140165 1.6003232 1.6423172 4.535648 2.5824153 2.7449791 -0.61222726 -1.4794737 0.73006445 2.686676 -2.1456275 0.62869334 3.2907572 3.08968 -3.715593 2.5477943 5.5649533 2.8199482 4.099028 0.8001292 -2.1124957 2.7267423 4.385674 -0.4320329 2.1057506 0.6349859 -2.3260581 1.6696922 0.9093174 1.1057763 -0.7867218 -1.9440222 -2.8421652 2.6423957 -5.9972734 -3.1780589 -0.77579886 -1.8035494 -3.6534908 0.45322326 -3.3937848 -0.34604827 -1.0154139 0.92238545 3.087163 4.5154786 -1.2972991 -0.23957688 1.0206089 1.1309198 0.53784204 -1.5647286 -3.8530996 -3.5231447 -5.4840693 -4.5305324 0.5029489 -0.98274165 -0.7841253 1.4642444 1.5219156 -4.417991 -3.4207492 2.711529 3.0292828 3.2804036 2.5037656 0.022406109 2.0289724 4.8159943 -5.487508 0.089997865 -2.5806687 -4.238228 -1.2937686 -4.6936746 0.07341561 -7.386729 -0.9105978 -0.04665333 -2.237431 2.9681885 5.248501 0.7671654 -3.2307794 -1.2993109 3.3993442 7.0856814 -3.3852415 1.1683517 0.8956588 0.23363799 -3.2574499 -10.192499 -4.0047045 -4.4402304 5.5314155 2.862755 -5.355218 -2.6370142 -1.8483803 5.30795 2.7125192 -1.1921091 -1.1351142 8.623895 -1.669606 0.26931906 -5.5822396 1.0638895 -2.5150576 -1.3647029 4.9314985	Solanapyrone A is a solanapyrone, a pyrancarbaldehyde and a member of octahydronaphthalenes. It has a role as an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor.
44263861	-5.9450264 14.626386 8.67774 -1.1486722 1.7215266 -41.527733 4.8640084 -0.95961475 25.145609 9.189579 -0.934549 -10.579844 -19.358486 12.530294 10.474478 -5.9162617 10.828842 -18.358202 -49.13801 23.368828 -11.7262945 -31.613417 -23.472748 -10.86985 -18.624758 4.730199 5.9680743 12.55098 3.2507796 -12.958686 4.841645 -3.901524 6.754793 18.44297 34.754234 0.72468615 -10.57635 21.260057 5.6761446 0.5222076 -22.848087 8.738616 -3.751697 2.6667573 -6.7101436 0.311677 -1.7455313 14.7867 -2.5017908 43.680412 15.174438 -6.3779664 20.963488 3.5052075 32.09336 0.16428165 -7.869264 20.340101 -7.516805 -4.893007 9.582742 -15.297553 2.533103 11.250618 -13.139753 0.13817242 9.507713 8.216067 -1.8118353 -15.822227 2.0833619 9.862716 -21.428925 9.074618 0.1519655 -13.446997 -35.35095 23.15739 -2.116602 4.7619305 -19.617443 -15.564639 -11.486345 6.0456896 11.6063795 -4.854081 19.14398 5.886878 16.807835 -7.1546702 -2.6649895 -0.4658116 -0.46988854 7.992735 -3.7711294 -10.097167 18.662188 6.073316 -0.1939805 -7.6083765 20.004892 -1.3144202 -28.894735 -1.3540645 18.604376 8.314814 -2.57425 3.0990417 4.0301485 10.717745 -15.425867 12.705197 7.861837 -4.3691134 30.287907 -19.916878 -9.0531 11.116172 21.45189 16.887636 19.493221 6.789033 -24.063358 -7.829275 13.866932 -40.45532 33.708176 17.058708 -25.51635 17.412733 0.111818016 9.602158 -25.92357 34.341618 44.1918 9.204729 10.809504 -7.0141144 33.10983 28.40184 -16.79226 -0.20429216 7.8714294 9.516749 46.3539 -16.584116 -16.23632 34.018593 -26.355923 4.5693684 18.572777 8.52812 -20.361277 8.551661 0.2292787 12.1508255 38.09749 21.08823 41.43159 -9.15807 -38.633846 1.8771111 -18.613853 -1.7439854 12.624684 -5.781154 58.060673 16.174952 -22.820023 0.16028036 16.644352 23.137049 17.715965 -5.1018043 -6.555371 1.2543743 28.228916 26.868692 -6.7171383 -4.1105695 -21.952734 4.774961 -20.688473 0.74524754 2.74631 -7.3954263 6.3245816 -17.146734 6.997578 -2.1768599 14.490233 11.006979 5.324547 13.696719 1.729747 15.724774 3.7678437 2.4758778 4.573854 4.8507624 1.1123593 -3.6773026 11.279709 27.774445 10.777192 -2.450839 -4.554992 1.1073902 -1.0674177 16.679047 4.514984 -5.4338193 -15.7185755 -8.109992 -10.746982 17.870342 -5.381182 0.27860615 10.777432 -12.727472 -4.568523 -1.2722895 -2.149904 20.079308 -8.644173 -19.773737 -20.263899 6.699226 9.145722 10.373083 0.06672831 5.060116 5.2191453 3.0812216 -4.9043064 3.144379 22.639137 -1.6897557 -28.888157 -12.944702 -6.580181 -2.9435585 -1.1548173 -5.4059567 17.617575 4.9557495 3.2797115 -14.999187 -5.65843 -3.9365876 7.233601 7.2345076 -13.0692835 11.745158 13.458462 17.706596 0.22498189 -30.634731 -13.743189 7.434309 -14.500493 -13.737658 5.3798013 -2.6397972 4.2848268 -8.821417 14.9616375 11.762423 20.838184 -4.7038155 2.0104218 1.7746607 3.033854 2.2411895 31.682898 29.750666 -3.375398 -14.267698 15.660238 13.872197 0.91714257 -5.873832 4.8604994 0.3800323 20.734241 -18.85938 -11.895291 -8.203502 25.192799 7.2175455 11.131254 -12.789039 36.537556 -3.1960387 9.603156 -31.344816 -5.3776 -7.614424 17.647346 8.557326	Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a branched pentasaccharide consisting of a D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage. It has a role as a carbohydrate allergen. It is an amino pentasaccharide and a paucimannose N-glycan.
94996	-3.03137 4.32813 -2.7952156 -4.7351217 3.0829368 -6.077098 -7.8360915 2.0800283 -4.996585 -0.8699868 5.0839205 -3.069031 2.5385747 1.884201 1.8901923 -0.51797736 1.3286823 0.79701114 -8.753521 4.0664325 -5.6291356 -2.2293105 1.0493901 -6.3266654 2.1362991 -1.0315554 -0.46831763 5.589464 -1.7597189 -5.0930347 -1.943622 -2.5612702 4.341562 4.153877 -1.4273304 6.50147 3.0079684 1.9064895 1.4796789 0.7111311 -3.8133414 1.0025864 2.8467445 -4.508296 -2.4983664 -3.7022321 7.402477 -5.6061816 -3.1260748 3.5399103 6.388668 2.5225146 5.0397134 2.5887384 -0.35640496 0.11990305 -2.3922372 -2.278879 -5.4295173 0.4267541 1.0492395 2.4253638 0.22561663 0.95051897 -2.2286665 4.1200194 1.212355 1.1510518 -2.4287484 2.4306452 1.810616 4.5831375 -1.1908923 0.79615116 -3.4053938 0.36477485 -2.1436906 2.3740718 6.1815248 7.2794495 0.82668465 -4.021402 -0.7434121 -0.13625275 -1.2848905 -1.9441816 -0.3346982 0.33599117 6.9303308 -0.699665 -1.9233263 -6.4326415 -1.2202667 4.656293 2.0931451 2.5120914 -0.9939528 -0.09316461 -8.67316 0.91944194 -1.1364607 -2.194067 -5.544012 -2.7994227 2.2268322 0.121603034 -1.1131415 -4.3817563 0.8399359 3.7662394 -4.4317555 -6.3844657 -3.4825022 -2.830649 3.5057006 -3.4095325 4.66631 3.3136053 -1.6182804 4.5976768 0.48818117 -5.5632463 -2.9202964 -1.9506716 7.2970443 -3.6041133 4.5361757 4.992444 0.29036826 0.9527677 5.2096925 -0.42492545 -7.5720325 4.508344 5.063756 2.7408938 -3.8355162 -4.716231 2.0806584 3.2020285 1.04253 -1.5205321 1.3220005 0.9744487 7.774874 -8.1148205 -3.4041204 3.3425338 -6.059021 -0.039955422 7.900608 -4.783527 -6.36982 1.5416614 0.7945254 -2.256765 3.6989925 -2.0611482 -1.2267903 -5.5388265 -0.7435355 -2.3175592 -6.0410857 -1.9517856 4.2279367 -4.497963 11.19462 4.513942 -4.2062583 -3.5293405 -2.0701435 -2.190689 5.777085 -1.9785275 5.0395 -5.2361097 4.1216874 -1.6702003 -7.0144925 -0.29843754 8.426033 0.10646822 -3.7244837 0.6274498 4.190971 2.305034 -7.4802856 2.5233257 -3.2151744 0.16398181 9.793264 -2.421593 -0.48122698 -2.8706598 -4.5906262 -2.4854667 3.4675274 -1.2656525 -0.47741738 -2.7806582 1.6044197 -10.966186 2.5133767 1.6068698 0.4223667 1.7432868 0.3150603 -1.0540696 5.626914 1.9771051 -3.220271 8.0571575 2.487489 2.1418746 6.2067547 1.5154071 -5.0937924 1.3892457 -1.5062593 -1.104576 4.7172327 -7.7342024 -8.34632 -2.6101952 -4.3303685 2.6670308 6.055947 -5.353834 1.8579222 -1.7401239 0.7713358 8.332316 1.8284497 -2.7795534 -2.766082 1.2355102 -1.0835024 0.9501675 0.21204647 0.87897134 1.12456 -4.0420165 -1.7479929 1.3793275 -2.7539454 -2.2735333 5.471715 -0.2342288 -5.31146 2.5909877 2.1510408 6.0378876 4.731084 -1.8955225 -6.590349 -1.1721828 4.7572393 -0.6881299 1.4824833 -5.8333597 -1.2327183 -0.37545863 -3.429255 4.4980235 -6.819254 -1.6594112 -1.6279498 2.7293828 1.1978086 2.8507798 2.2893877 -2.1954944 1.615437 6.8947325 9.303633 -6.870477 2.199776 7.051839 0.09533751 1.3489318 -8.815196 -7.1152663 -2.8291702 7.0583754 1.6131626 0.44211194 3.838022 -2.2885687 3.2002378 -2.7646012 2.8340538 1.5416117 4.3923974 -3.7373502 2.8954055 -1.8765734 1.6828845 2.6792784 0.50558007 2.5387044	4,4'-dichlorocarbanilide is a phenylurea that is urea in which one of the hydrogens of each amino group is replaced by a 4-chlorophenyl group. It is a member of phenylureas and a member of monochlorobenzenes.
44140568	1.0753611 7.5733795 -0.37839985 -2.5275788 -1.323135 -9.430632 -0.56901014 3.8750188 -0.8772785 2.1887221 4.6923327 -7.3494954 -0.48366097 1.1664506 -1.4912331 -1.1037688 -0.097264275 -0.5070478 -11.173415 5.7347217 -6.403448 -7.548488 -4.49145 -4.6433396 -4.9549346 2.31026 1.2614752 3.8675854 -3.403575 -5.258512 -0.79280156 -1.6903353 0.9343497 4.2082753 4.7028537 4.783014 -0.8300164 4.959641 -2.1487522 4.241116 -4.313947 1.0874242 -2.1085243 -2.3302596 -6.3224707 1.9648432 0.98918694 0.7524307 -3.0191784 3.0166464 5.755198 1.096345 1.0403486 3.105938 5.0896273 -0.23067169 1.0231514 1.0969865 -2.4290903 -3.7104692 -0.33591238 -5.5758066 5.4532886 7.64954 -3.0705 2.3338802 3.114844 1.8115221 0.56978256 2.2941632 1.8142459 5.4701357 -5.680007 1.5834043 -1.7455242 -0.1739274 -4.4029593 2.1739233 0.7435439 4.625661 -3.8642497 -3.6543748 -0.72226274 2.191361 0.99521625 -4.122024 3.2742584 3.8531585 6.3944225 -0.41968074 -1.6243509 -1.8268892 0.9959994 2.352795 -0.6741195 4.182967 3.6389868 -1.6113948 -1.3029016 0.93047065 5.1729674 2.2335994 -4.982589 -4.6776776 -1.2851142 -3.9290195 -2.6339185 2.1357894 0.26012728 3.2968447 -2.668002 -4.215508 -3.912112 0.5258302 3.0203683 -1.2110689 -0.4626844 1.9752367 2.6429079 3.8975189 2.469274 1.4866949 -9.229539 -0.013141096 0.9613556 -3.45802 7.246524 7.7642155 -1.8549992 1.7521889 5.877367 2.5750678 -5.2460327 4.907454 8.044704 -1.4898765 1.3710718 0.52509284 10.174051 0.5423461 -1.2001423 -0.0626726 -0.8786752 4.167143 8.639233 -9.213452 -2.4150202 5.997104 -3.1040602 2.079521 3.252527 0.25836384 -7.405209 0.8040288 0.72643995 3.432713 7.3848915 6.141863 5.878501 -1.8831493 -5.4653883 1.2797254 -4.125966 -3.6302965 0.854772 -3.543463 10.275355 1.2975965 -3.079438 0.6187052 0.36721498 5.785301 4.094731 -1.390797 -2.6089742 -0.8214646 11.1609125 5.9390097 -2.7245693 -6.275862 0.6256702 -1.6634915 -6.298414 0.67589337 5.1422544 2.1393096 0.17908886 -1.1030865 3.2804601 1.958768 4.384264 6.5307536 3.2568545 -4.166734 -0.28490564 3.1076055 3.3737304 1.4528941 -2.4302962 -2.5297098 -5.056573 -0.6672901 3.9738815 2.5278797 3.5792508 0.2861569 0.68846905 1.4789749 4.347078 4.083736 3.6260219 -0.44160208 -0.42843333 0.39661205 0.98767066 2.347483 -4.239079 1.125108 6.7408214 -0.96007156 -3.393932 1.0443234 -1.7576454 4.1977177 -7.4532614 -1.4291191 -3.9999485 2.5909574 -4.205082 3.1432984 1.2446184 4.513796 -3.733065 -0.36568314 1.3522427 -1.5726016 3.7210417 -1.8047495 -3.3574252 -2.9651992 0.072300464 0.8432952 0.47761214 -0.7837684 5.049494 -2.0792973 -3.3204668 -1.7222877 -0.80083466 0.5710402 4.6672897 1.9603086 -1.3407553 2.5627127 -1.4527934 0.19589312 2.002342 -4.8237123 -0.00963302 2.3316426 0.69590074 -4.680056 0.07799343 -1.26964 2.602917 0.09625932 4.39727 -0.8188272 3.1678448 -4.9770327 0.09256488 1.1357387 0.55490565 -1.6503191 7.7350616 5.081591 -2.2566617 -5.743713 -0.7415946 -0.21425429 -0.98269594 -1.6269335 -1.3973259 0.88756114 5.617786 -3.601443 0.5956734 0.771256 4.1010246 -0.18834186 5.7790203 -3.3477304 4.893361 -5.157179 -1.3424613 -5.285563 -2.0587401 2.5070715 4.816248 4.2152524	2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid is a heptanoic acid having an amino-substituent at the 2-position, hydroxy-substituents at the 4- and 5-positions, an oxo-substituent at the 6-position and a phosphonooxy-substituent at the 7-position. It is an oxo monocarboxylic acid and a monoalkyl phosphate. It derives from a heptanoic acid. It is a conjugate acid of a 2-azaniumyl-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate(2-).
25203012	8.690644 13.2480955 0.447439 -1.305932 2.4552894 -13.380243 -1.2806038 10.451051 8.31941 5.966759 9.525992 -7.6626844 -3.502959 9.951166 1.5882579 -5.2067533 3.3778093 -0.006186098 -17.315825 7.756642 -8.84946 -10.445699 -11.00964 -2.694879 -9.838627 1.710867 -2.234056 8.560148 -3.4957106 -8.055299 -1.5288137 0.33865613 1.8417907 6.684628 11.8169775 2.7797482 2.1998582 7.5861053 -2.2665417 -3.185789 -7.312584 4.698047 -0.06803468 -5.845832 -7.629082 2.9480605 5.8445654 -1.2358401 -0.6573405 -0.49466485 12.786168 -5.327156 7.110731 5.006393 9.013208 -4.2971087 -2.4566884 -4.537124 -9.250716 -5.1175184 4.8551335 -3.5306075 3.0227692 5.8065333 -1.9246075 -0.1562272 2.808794 2.297716 4.6810555 -1.9460281 2.0550413 3.9666083 -11.6622925 2.7414966 -0.15670922 -0.12875058 -12.204138 6.2250686 4.6500874 2.987477 -2.4405832 -8.350569 -0.26831457 0.6495251 -3.0143387 -1.0832129 10.8714695 4.797535 8.112465 -5.0463853 -2.9622705 -0.32671672 2.2693646 -1.3461432 -7.7695622 2.715151 10.710085 -1.9030069 4.3493 -0.92942595 5.4525127 1.5776453 -9.796442 -1.3912604 0.14932454 -1.7459698 2.2726603 -5.252906 4.6247635 10.018927 -9.938627 -2.473334 -1.5436877 -0.63598573 14.222203 0.36267608 -0.81986344 -3.4252522 9.378461 3.7295763 11.895896 -1.69976 -17.94356 -0.07980299 7.200522 -13.617377 15.328657 9.129237 -0.9029397 10.682977 4.6356688 2.738244 -12.341909 8.907054 15.778783 2.0325565 12.184418 1.2867943 11.069855 9.857311 1.8281054 -2.9705791 -2.4622838 6.339227 15.4023285 -7.164407 -1.2281172 17.355217 -10.201989 1.7290984 9.500281 3.4462292 -16.79145 -4.059978 -0.7149042 5.0092163 11.211734 12.070252 8.391366 -4.6167903 -6.058916 0.47153494 -15.498638 -3.1514037 3.2322524 -9.151525 15.687749 5.0885334 -10.876284 -1.9946048 6.7782426 5.778169 8.458596 -5.1306 -1.5379891 -3.9219632 12.8793 6.0350666 9.505369 2.2837346 -3.6191027 2.5950441 -3.613138 -3.643607 2.996819 -1.7927265 1.1926069 -2.4760857 2.0257394 -1.8950225 6.5869565 7.278315 1.4168689 -0.1536814 -6.8506794 3.3562615 1.4626203 -4.6775436 -5.5549016 0.41234714 -6.329254 -6.296473 6.3251486 10.003463 6.488293 4.3855352 0.042388022 -3.188013 8.372181 9.034742 0.8055953 0.93314314 -3.579033 4.9311934 -4.554159 3.4046345 2.1076424 5.255604 6.648197 -2.1010015 -3.8114862 -9.491954 -4.573996 3.5757487 -6.607083 -9.506881 -2.0967615 -4.4588985 0.660326 -3.8156044 0.6411739 8.096402 1.1700952 -0.27988783 -1.9667485 -0.9668039 10.022325 -4.0094323 -1.3110106 -4.2203817 3.6525145 -4.472834 -3.1025417 -3.6527631 7.1995955 -1.4365633 1.4585965 -0.39118806 1.0569742 -1.4726892 3.471226 4.096909 3.4073765 0.15072858 1.6159834 7.530438 -0.5453421 -11.208426 -3.0864158 -2.198397 -0.7738347 -1.047462 -0.6632615 0.20893727 3.2428708 -4.0267134 -0.3718338 0.5255341 1.1520295 -0.69268906 0.84854484 5.854518 7.8420124 -5.6962595 13.298219 4.1985235 4.6325364 -10.70586 -0.058645964 3.7366548 5.8456273 -8.492485 -6.850079 0.082695246 4.768239 -9.69538 -0.12963593 -5.5297904 2.214282 -2.275712 4.1127915 -2.0617476 9.583733 -5.809597 2.3111196 -8.073345 -5.8720813 4.857574 1.3041581 5.6316433	5-methyl-dCTP(4-) is the 2'-deoxyribonucleoside triphosphate oxoanion that is 5-methyl-dCTP protonated to pH 7.3. It is a conjugate base of a 5-methyl-dCTP.
15161842	2.2066998 6.558539 -2.2791603 -2.9223824 -6.5699277 -10.045179 -6.150314 -0.5253171 6.4194684 6.3200254 6.260018 -8.629144 -2.358747 12.133182 2.8665998 -0.42870718 12.157307 -2.8693957 -18.95264 5.928694 -2.8613644 -17.73901 -8.264736 -0.9113549 -9.619547 1.4970378 0.5598571 14.6406 0.6785743 -8.9111595 4.1462426 -4.3955116 -1.0206848 10.104306 14.18798 0.2552825 -2.5888698 6.6794763 -3.1059933 -1.3077446 -6.9589357 4.706637 8.15619 -5.3719387 -3.6196098 -7.019507 0.35509053 1.239648 -0.35441267 10.739874 9.965161 -6.3869596 7.4331775 1.4369301 6.4221354 6.3278747 -3.9855988 5.205355 -2.1347144 -0.6513086 6.217492 -9.43494 -4.013423 15.734294 -4.921292 -2.4788864 7.8090334 9.675937 2.497115 -4.499015 -6.205585 1.6010163 -11.497573 0.4095386 3.212682 -2.9192858 -9.356772 14.54283 3.5359085 8.809185 -4.7511535 -1.2047915 1.686876 9.139704 0.889507 -6.4264035 6.022456 -4.396646 13.708982 -5.173618 2.0985985 0.7115914 -2.79572 0.80463165 -5.4132433 3.8502176 6.0902967 6.622154 -3.6178663 -6.0972104 2.6666663 -9.082372 -11.183959 -0.104871266 10.881073 5.1080856 -1.519416 -7.7579837 -3.842663 7.1282635 -8.015084 2.5568783 0.9833354 -2.8312087 11.909261 -5.481888 -1.4479336 1.6075326 9.940278 8.182032 5.2795568 1.513763 -7.0936127 -3.9322524 9.13584 -16.46182 14.743925 5.1412416 -5.555596 8.709554 4.6223507 3.9908879 -10.581576 7.5525026 16.922802 5.318709 5.1653495 1.7650717 10.474832 11.888264 -3.0251005 -0.81784713 -3.6856658 1.554579 8.567212 -7.377543 -6.256814 5.882223 -8.40012 -3.8970702 0.33956593 -0.26268923 -14.327335 4.271431 3.0113802 -1.5402513 11.348451 4.98854 9.414265 -7.8756657 -10.559845 3.1254232 -3.864333 -5.0274353 -4.1810975 -1.0954864 19.5313 8.974329 -13.899818 -5.4101615 3.6087902 11.475936 2.9587257 2.9399557 -6.399599 -4.2625666 3.9633563 10.2493305 -2.383354 1.4026277 -5.6876626 2.8440793 -12.142391 -1.3821912 2.11581 -1.5151947 -6.1063466 3.2263694 5.527501 1.9448447 5.79739 5.928476 1.4788246 -0.8721688 5.166137 -0.58675355 8.4244995 -0.19517447 1.7721153 5.003609 -0.120732486 -2.0214007 3.056311 13.085654 2.0694032 1.9286104 7.2635303 -1.7255461 5.2066007 6.888484 3.255812 -1.1348107 -3.1271803 -8.463618 -1.2206614 5.509783 -0.7363627 1.1332847 1.7604159 -0.6307002 1.7002226 -9.415112 -5.1639132 4.5628633 -4.8505683 -9.346484 -3.976491 1.8930583 2.7951043 2.8356774 5.5323906 4.506718 3.4386258 -1.4985788 1.0124505 2.6020768 5.989974 -0.26037058 -5.980643 -8.237429 -6.524552 -0.6276501 -7.668869 1.9168229 -0.09752464 -4.608175 -0.86929923 0.0538536 -6.4522543 -9.208092 4.462061 2.212451 -6.48889 3.7408955 1.8441546 8.534237 3.5310254 -5.600879 -0.76067823 3.167684 -6.633025 -2.1904058 -2.3858926 0.86118615 -1.4441081 -2.78177 3.2131119 -0.21548668 4.7592425 -0.47687182 2.8531132 -5.087547 -1.3205992 6.7533627 9.767394 1.2290843 0.72566533 2.9688723 0.9587025 -1.9769021 -11.480336 -3.5099256 -0.743892 7.250329 4.7665524 -6.135181 -9.090951 -2.0887818 9.606047 3.638593 4.4708586 -3.3804479 17.902273 1.751033 -4.5249023 -17.667965 4.4896846 -5.1059017 1.884544 9.218609	Simalikalactone D is a quassinoid isolated from Quassia amara and Quassia africana. It has been shown to exhibit antimalarial, cytotoxic and antiviral activities. It has a role as a metabolite, an antineoplastic agent, an antiviral agent and an antimalarial. It is a quassinoid, an organic heteropentacyclic compound, a delta-lactone, a cyclic ether, an enone, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.
86289271	10.570697 21.967539 8.061941 -12.106005 6.6486983 -25.619835 -7.2446947 18.25233 0.861338 16.558037 22.513956 -16.799356 1.4965755 6.437026 5.7958755 -13.379465 6.1252046 3.7537982 -35.81251 11.31876 -22.278557 -18.746653 -17.383598 -23.786701 -19.104523 11.814764 5.2994833 23.886236 -11.955401 -18.42389 -0.8195331 -5.0984244 1.0498112 18.384825 25.60685 12.075297 2.17656 25.460638 -1.1295801 8.72409 -12.605964 -7.0917616 -4.657791 -9.372781 -21.793669 2.933434 6.8314424 0.79643404 -5.1286225 9.342795 26.568817 1.4510058 17.382723 13.389881 19.744707 -10.639478 2.3834255 -2.1551807 -8.135265 -14.204759 5.119082 -16.841972 7.9934044 20.47679 1.254663 0.22399208 7.392192 0.588724 8.345017 -2.7563052 1.877095 5.2770486 -22.19213 9.702654 -3.491798 3.8233268 -19.682774 11.6823 8.471735 6.6582465 -12.242481 -10.473385 -0.35982203 12.877196 3.3019137 -2.552651 12.255546 8.827434 22.628222 -13.314905 -2.2063754 3.0240169 11.366981 1.1550514 -8.472719 -1.1722584 15.092132 -1.7078997 8.46383 7.917694 12.648448 10.867599 -13.420308 -1.4511493 -7.9141135 1.1649482 2.1514459 -2.099786 11.053623 25.949188 -21.15889 -1.570212 -18.285477 -5.069902 15.336893 0.3418746 -6.3500614 3.644652 18.294315 19.170715 27.747255 -1.8423924 -23.9514 -0.38327676 15.621303 -34.518337 32.273388 23.177073 -3.260749 25.563509 19.306276 -6.1562138 -19.37628 19.91345 28.120956 -0.82944083 11.1058235 0.31910345 33.174763 16.298048 -3.6016936 -5.036793 5.0732083 18.774935 31.555351 -32.002007 -7.4667215 32.33946 -27.181154 1.7870682 14.221563 0.7746594 -26.694738 3.2328756 -7.6110544 6.129751 18.091356 25.471346 31.039146 -11.681169 -19.665201 5.9018617 -21.841122 -14.862989 15.236296 -10.855107 27.498009 18.491228 -20.783716 3.4056203 8.777425 17.61079 9.311181 -5.4409676 -0.018968862 -6.5945606 30.381443 11.402981 -5.369042 -11.894933 2.1032321 0.8445835 -9.513819 -2.9889195 15.6079 3.028817 -4.8305273 -3.429033 6.152752 4.7250824 14.429129 20.536085 1.0453244 -3.6626542 -6.2507234 7.036762 5.116469 -0.63922673 1.1256204 0.27448437 -11.473112 -10.064376 12.798553 17.869642 3.5371444 -1.0403731 3.4151685 -4.370842 14.137372 11.781939 -1.5969553 3.6841173 4.470649 -3.2635489 0.6606635 7.8758855 -6.173481 4.403495 17.568327 -2.750899 -4.6260347 -2.3263826 -12.786344 9.933627 -27.146114 -7.561436 -7.667323 -1.4758459 -2.1512022 2.4818692 -0.6902159 14.278366 -7.3064027 -9.464914 2.325789 1.2599173 24.58321 -6.5612264 -5.2776494 -6.026087 5.7550335 -2.1221964 0.6235482 -8.907701 13.2373 2.9726207 3.6532557 -6.787331 -6.090222 6.6791034 17.762928 6.693755 5.5277343 1.6282271 -0.90864676 5.115716 10.317431 -23.057743 -9.387151 -7.7547464 0.70659405 -11.146523 -4.849226 -5.993352 9.523558 -2.960379 8.076888 0.4842983 14.850402 -7.975147 -3.5791814 3.2112474 14.42121 1.0422847 20.070065 12.9066305 -1.9425076 -13.453217 5.9479723 0.15102369 -1.7939267 -5.045233 -11.862867 -0.36796826 18.115175 -3.878735 0.64892286 -9.582103 11.753091 0.93221575 20.318846 2.5971882 16.773771 -6.2805815 6.8592033 -18.107811 0.17267722 9.773773 7.02961 9.6879835	(2E,9E)-octadecadienoyl-CoA(4-) is an octadecadienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9E)-octadecenoyl coenzyme A; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (2E,9E)-octadecadienoyl-CoA.
24779390	8.523435 14.765883 5.1730576 -12.631229 5.356989 -11.738749 -9.645763 7.762089 -14.801466 11.349397 23.026192 -14.973522 7.478464 2.95238 1.1360601 -9.005442 1.7983776 13.709986 -25.870468 2.406346 -6.977929 -6.8846564 0.5037093 -21.945707 -11.79769 14.448819 0.022011198 24.353264 -12.190711 -14.611388 0.42370507 -11.617121 -6.9926167 9.827354 23.635015 15.106492 -5.5178304 28.3723 -2.3200805 11.552498 -1.9128319 -19.724752 -5.826997 -7.2848487 -22.130999 4.4144506 0.57607496 3.3417003 -3.2239146 7.6847525 19.822298 7.793075 16.538662 9.312532 11.366917 -17.023548 -0.07004187 -1.4005313 -1.7715309 -10.42695 -0.7206959 -22.769337 1.9813063 27.386272 10.290496 3.7548242 2.285029 -4.4525957 12.014404 -14.156489 3.4334219 -2.4410155 -11.42257 10.629612 -2.4473717 7.296168 -9.464002 16.581936 7.022205 6.7197976 -10.965692 -0.0072371326 2.8102257 17.771965 2.7970285 -0.9550639 6.6194534 5.248767 27.249659 -15.195607 2.9722977 9.632182 17.510128 -6.6404686 -5.315724 -0.43060446 5.921475 -0.16887845 11.564509 13.589738 12.198034 8.329163 -9.720421 -1.8708539 -22.014238 10.625625 2.8361306 -2.2114544 11.234015 21.975695 -13.485044 5.6153274 -23.930058 -6.6315694 4.0235834 8.045415 -12.197149 10.760618 14.711931 18.476824 30.860205 3.0931082 -6.579709 1.0812548 15.112929 -44.296677 22.47828 30.561413 -2.5791373 22.13373 23.269718 -17.630608 -10.607057 8.6712 17.634787 -4.837493 10.231589 3.4083757 28.41894 5.739311 -11.307007 2.5742676 3.5373363 9.0666895 25.03053 -33.259224 -6.560121 26.11347 -19.43875 -0.07077609 4.709352 -0.96846664 -22.289814 4.640717 -9.273977 8.555895 5.513216 23.718166 34.29952 -4.839019 -21.39554 11.612898 -10.96232 -14.696763 21.068327 0.9641737 8.82151 22.890862 -10.036397 16.26227 10.78136 21.420975 -1.9094224 5.313511 -3.1321888 1.0470877 33.26373 7.4955635 -19.360342 -20.38199 1.3680304 6.3676972 -10.745394 -4.092978 16.275185 8.243433 -8.39156 0.71886003 9.642144 15.780448 7.1208763 29.947685 -1.6383042 -4.338259 2.215431 6.032113 6.9989824 12.319451 10.11302 5.6449 -10.5959425 -0.06882007 6.6429434 3.0552018 9.847857 -10.538508 1.2173122 -6.0811424 4.5116053 0.5406761 -11.41233 0.22802627 11.165469 -19.411594 0.1255754 -3.3269515 -4.5441775 -5.3316927 20.804707 -8.186969 -8.674132 16.893902 -12.459177 7.703115 -37.3951 4.5123587 -15.624847 -3.2295036 -9.175346 12.7219095 9.057472 7.569223 -6.6274776 -13.404979 6.7062864 0.6630522 25.84383 -3.9617748 -15.438144 -5.827355 -3.3398693 -3.400227 7.365722 -8.067668 5.7460938 9.027593 0.020615637 -1.8947041 -6.7005987 21.928923 12.605135 3.047628 0.2718417 2.5190854 6.733487 -7.3733606 15.580572 -13.236883 -16.897839 -11.045453 9.235757 -10.949149 -3.7899852 -11.665447 15.239963 1.263605 7.394818 -11.978943 17.396574 -6.8407006 -12.083118 -5.1025443 4.536199 3.7085063 2.5637527 28.705221 -4.82746 -6.962843 17.25007 -10.239763 -9.082072 2.2517898 -11.121742 -0.2724132 18.086521 13.237234 5.959285 -9.539651 12.524023 12.194876 15.485306 7.307339 12.645222 -4.0683503 13.203171 -10.225416 3.5804064 5.136175 5.4146414 9.119033	1-[(1Z)-octadecenyl]-2-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine (P-38:4) in which the alkenyl group at position 1 is (1Z)-octadecenyl and the acyl group at position 2 is (5Z,8Z,11Z,14Z)-icosatetraenoyl. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (P-38:4). It derives from an arachidonic acid.
44602443	1.8993616 1.8826183 -0.4888175 -0.26080626 -3.0112417 -1.3205879 -0.5806039 -0.6159284 -0.9788588 0.27211657 0.4358568 -0.3547467 -0.6166006 -0.24484274 -1.9982293 1.6782053 1.7183743 1.4073923 0.22098243 2.62125 -3.8710804 -0.5368441 -1.1391711 -3.4176927 -1.7851882 1.4583105 0.18570131 1.1176597 -0.88238513 1.2597986 -0.50121564 0.5957434 2.4317708 2.6827805 2.2828243 -0.015887782 -0.7155505 -0.5270897 0.1491652 1.2420506 -1.1910522 0.68740195 0.22848502 0.5697521 0.9185443 0.7104964 0.15082297 -0.4499184 -0.68875104 0.15634729 1.0870097 -1.0181725 0.71329737 0.8989079 0.8352988 1.3060918 1.1406312 0.6222108 -2.9333718 0.6279845 0.41505957 0.5655848 -0.059404224 2.0003388 -1.037392 -0.1109716 -0.4280619 2.5056005 0.51664495 -2.3224545 -0.01694313 4.427817 -2.4047606 -3.9200518 0.40838826 -2.841748 -2.0641315 1.6808541 2.7727206 0.99227494 -0.9905636 -3.444634 -0.35475326 1.9683169 2.4398 -1.7436407 0.49861267 0.96489805 3.1978986 -1.3861325 0.14870344 -0.02033776 -2.0153713 2.3423738 -3.026791 2.7742758 -1.5238671 -1.3562129 -1.3071835 -0.6689865 2.07471 -4.1019425 -2.8166952 -1.8770787 3.028647 -0.88917893 -1.802057 -1.9130015 -1.6454678 3.2822964 -0.65647846 -0.8770607 -0.184115 0.41699883 3.8089128 -3.8668983 0.3694737 -0.009194866 2.2431955 1.43193 0.5689263 -0.7283573 -3.9311805 -2.7044563 3.7280307 -3.6240373 5.3453374 1.7579552 0.43277803 2.4823408 1.5203416 -0.2811297 -4.936963 2.970412 4.8688087 1.3803446 3.136921 -0.061573893 3.0185387 2.5136642 -0.7767839 -1.9871712 1.5165246 4.4744263 1.9203753 -1.1251738 -0.71541625 3.466568 -0.52567255 1.3195837 -1.5092696 1.4428582 -2.306768 -2.2963946 0.23363775 -1.6656799 3.9736168 0.0940486 1.5685405 -2.512138 -3.0916722 0.1359238 -4.3388414 -0.56910807 -1.1821728 -3.5924256 3.9657433 1.3660982 -0.98162794 -0.4085605 -2.216805 -0.05565373 1.7471352 -1.0815103 1.135189 -0.5201223 -0.5355183 3.7047348 0.83790815 1.3049755 0.9550433 0.64861053 -2.0748222 0.42195058 2.7903833 -2.8949742 0.037956133 0.095779836 0.6964941 0.551871 4.4425054 2.8310292 2.004759 -1.4496173 -3.364497 0.76670295 1.7225057 -0.33645487 -0.8747152 -0.68929297 0.5547093 -0.9134546 2.2542615 2.5577261 0.085211664 1.9215016 1.2482356 0.87731814 -1.0271416 2.9645839 1.1939592 0.5629045 0.4375692 0.55217874 4.651777 0.84693116 -0.15802637 -3.5161269 -1.925983 0.94544643 3.0808642 -2.136566 -1.9806137 -1.2188762 -2.2598183 -2.8987517 0.57062995 -1.3946089 -1.7780594 0.14454672 -2.4457762 0.6977266 0.61726606 -0.8264435 1.0782659 1.2904159 0.92742115 1.2302268 0.8272654 -0.06536192 2.1153781 -3.824111 -2.9637182 0.48284793 -1.3666896 -1.5950079 1.8841662 2.7005386 -0.8809691 0.65256584 3.2104776 1.5362908 -0.32245865 1.0235908 -1.7409699 2.2462647 3.7514586 -5.5841537 1.4416372 -1.073241 -3.7907002 -0.31125033 -1.8597779 0.90994614 -4.7349896 -1.1939939 -0.54180616 -0.15957776 3.6424735 0.73378646 -0.71159375 1.4599223 0.6441849 2.1476893 2.5493765 -2.0680902 0.017790675 -1.925598 -2.9799926 -1.2376006 -3.2353256 -1.8401955 -2.4119976 -0.36271927 0.78128 -3.3457417 -1.1994331 -0.3592066 2.2245748 -0.8712544 2.5932221 -2.6129608 3.7437308 -0.69713575 -0.5565288 -3.121321 0.120066494 -2.085455 1.8611212 0.7012838	(R)-piperazine-2-carboxylate is conjugate base of (R)-piperazine-2-carboxylic acid. It is a conjugate base of a (R)-piperazine-2-carboxylic acid and a (R)-piperazine-2-carboxylic acid zwitterion. It is an enantiomer of a (S)-piperazine-2-carboxylate.
6946754	1.6139708 3.3487926 -1.7841872 -3.384091 -1.2970694 -1.8861467 -2.6004593 2.58667 -0.40019327 1.048935 3.52224 -3.3532526 0.95863813 4.6886067 0.8839172 -2.3836715 1.9445926 -0.9445689 -4.5284414 2.0896738 -1.4009767 -2.6453831 -0.47711003 -2.6024737 0.73282135 -0.61436635 0.5693661 3.3879495 -0.90192866 -3.8384247 -0.30873716 -1.259112 1.1639292 2.793514 0.5298914 3.8681743 1.2150517 1.9896392 -0.3214609 1.6494087 -1.0558357 2.351709 2.590879 -3.389703 -1.0646592 0.16568244 3.449302 -1.655266 -0.119074374 1.7526243 4.048246 -0.92570764 1.0157373 2.8228924 -0.26078486 -0.9010428 -0.6649608 -3.9160903 -2.0469086 0.72677886 0.024227858 -0.061019927 -0.78251934 -0.5952088 -2.2287886 1.7491322 -0.4348966 1.7877376 -0.4707427 0.80305445 1.1681241 1.3088619 -2.0543835 -2.2588015 -1.8158953 -0.77895856 -3.1699116 0.89140755 3.601897 3.4175644 0.5616017 -2.41883 1.1706154 0.4727286 -0.906078 -0.9141576 -0.15045427 -0.14805818 1.7430617 -1.3059047 -2.0666888 -0.54869616 -0.41138986 1.3925184 -0.25813833 2.0847454 1.1688372 1.1874945 -3.0392368 -0.08747654 -1.0460659 -4.7348166 -2.9185839 -0.758209 0.89651525 -0.3257979 -0.2571829 -3.9838905 1.019888 0.39961597 -1.2176615 -0.9740816 -1.9875238 -1.7750714 3.2356007 -1.4662582 3.6218023 0.5936923 -0.024347484 2.1792042 1.4880005 -0.6689801 -1.901082 -2.0313644 2.641927 -3.6979604 3.2211857 1.3481256 0.5547975 1.0603374 3.2219028 1.3258343 -4.994183 1.2996466 2.6883798 1.8080243 0.6223793 -0.91838014 3.1724072 3.9455876 -0.6034749 -1.2346267 -3.0744126 1.4095442 5.2538333 -4.0457845 -0.44019964 2.0043633 -1.9544019 0.5980413 2.1390975 -1.4982072 -6.5719104 0.13221274 -0.24767482 -0.8220749 1.9457011 0.619325 -0.3723668 -3.5403242 -1.620267 -0.27869114 -2.6409497 -1.310613 2.3229508 -2.7699957 3.9492812 3.1002598 -2.3675706 -0.19002324 -0.070108965 0.024306864 3.5320444 -0.0012027472 0.59952617 -1.7291104 3.073692 2.765119 -0.31590894 -0.40647557 4.3249073 0.4618702 -2.323351 -0.0742655 0.19057804 -0.6552058 -4.4150567 1.9748992 -1.070918 1.18731 3.3440874 0.6196116 -0.7562658 -1.1435064 -3.4155364 -1.8251479 -0.06501308 -1.3181685 -0.39789307 -0.8264997 -1.3027105 -3.5148563 -0.0017210692 2.3306265 -0.47069362 0.43458283 1.0723507 -1.7214532 3.737553 2.6351495 -1.1523553 2.7547467 0.60566163 1.8532156 2.0231433 -0.11621691 -1.9070833 1.8422903 0.55748427 -1.4632466 0.88301903 -2.1814096 -4.323465 -0.23750497 -4.152725 -0.386819 3.9550097 -0.83903927 -0.28674778 -2.5531704 2.147045 5.7355423 -0.37320498 -1.9652663 -1.115743 -0.7066816 -1.2029774 -0.33465043 0.5133008 -0.12906602 1.4027723 -2.2603111 -1.8540351 -0.24230573 -0.53784186 -2.5401425 2.052631 1.7320058 -2.4061813 1.0748391 0.39049602 3.504935 1.6996242 -0.9816496 -1.6901829 0.113604225 1.7086507 -1.0233016 1.1293635 -3.9199553 0.01769115 -0.70644104 -2.1855109 1.3147416 -3.728918 0.4285059 -1.0427804 0.30979156 -0.73148876 1.559192 1.1777409 0.03590654 1.966635 3.8808618 2.8950477 -3.760182 2.7449932 2.5870485 -0.19365908 -0.4807519 -3.3529108 -2.6261978 -2.1903443 2.970179 1.2446656 -1.7245021 1.893778 0.6246191 1.9060621 -0.2511096 1.9004992 0.7149453 2.8883264 -2.90338 -0.3270154 -3.5828083 -0.047378145 0.9980723 -0.2868681 2.2438517	2,6-dimethylbenzoate is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 6. It derives from a benzoate. It is a conjugate base of a 2,6-dimethylbenzoic acid.
439356	-1.9015437 3.8095078 -1.9014399 -1.4269421 1.7618848 -6.0851336 -4.1947713 2.123965 -3.4578893 1.1556115 2.5935357 -4.706685 1.572006 2.4731035 1.1482501 -2.2616374 0.8321532 1.0429688 -7.5961742 4.127841 -3.813505 -2.064094 -0.6835331 -3.773006 0.07105047 0.087925225 -0.6514614 3.6368167 -2.5225127 -3.5599732 -1.5737314 -1.6574107 2.401926 1.1975696 1.1815115 1.8030167 0.4989912 2.3187194 -0.09069197 2.6535907 -1.2268987 0.8173504 0.088379204 -2.187147 -3.6906586 -1.677133 2.5203166 0.11789888 -1.4872137 2.4701295 3.1505294 0.79035467 1.3369286 1.7153066 -1.0386595 -2.2380147 -0.8757512 -4.1183844 -3.4845693 -1.4302632 -2.457048 0.008757323 1.9462961 1.3140062 -3.0263846 3.5720642 -1.1088616 1.2996818 -1.4860134 1.8544936 -0.11163674 3.8717437 -3.1128638 -0.75729305 -1.8538735 0.3341704 -2.185702 2.0287147 2.4336843 7.4307566 0.012923598 -1.0452878 -0.20984998 2.0468946 -0.8615607 -0.58835167 3.0235763 -0.5899482 2.9195514 -0.18113887 -1.4230981 -1.3404781 -1.808598 1.3950622 -0.41614574 0.7488283 -1.1329368 -0.044955067 -5.8816943 -0.4064297 -0.546545 -0.29236907 -3.547092 -2.5965066 2.8894134 -1.7071862 3.2005932 -3.1261318 -0.0866692 0.94660354 0.030963197 -4.6984096 -4.2875433 -0.08601788 4.932102 -3.2807708 5.7195563 1.6588895 1.7211168 4.928983 0.83759934 -1.1590787 -5.1175733 0.7119749 4.3261266 -4.3219166 3.7019596 4.5383625 1.710486 1.1351501 7.7864985 -0.622268 -4.8079085 2.7275085 5.2533627 0.9332805 -2.4985166 -4.124229 2.761239 4.0199547 -1.8162317 -0.55669504 0.7889739 3.8645897 7.7879558 -4.6044297 -0.7153045 1.615015 -5.5615654 2.156847 5.6664104 -1.259928 -8.558604 0.63661766 -1.1427488 0.20177475 4.225275 0.26538366 1.6083903 -5.4091315 -1.5096432 0.47434744 -1.5888674 -4.847432 3.379547 -4.464874 6.622599 2.385854 -1.0194683 -1.9762028 -3.3619585 0.4631828 3.9482877 -1.3592778 2.432816 -3.120467 3.93453 0.99904346 -4.1448226 -4.839143 6.986413 -1.5396893 -3.060379 -1.5408244 5.1363072 0.031793997 -5.0258985 1.7204316 0.42086744 0.7224157 7.4463797 0.78920186 -0.079016514 -2.6807368 -4.8139973 1.2375804 2.6095433 0.4202542 -0.6027607 -2.1718693 -0.65688044 -8.058496 2.0057032 0.22866441 0.2777826 0.65052927 1.9345446 -0.0021681786 4.9374776 2.9637911 -0.22320461 5.493121 0.638708 0.0790914 3.8956099 1.4218483 -3.0786493 2.2149458 -0.21905628 -2.0500715 0.5032627 -3.889131 -3.3603873 -1.1160698 -7.4041724 0.964389 0.8984371 -3.3624148 -0.6396259 -0.10076408 0.05574973 5.079055 -0.17386383 -1.5559545 -0.57997394 0.72334635 1.2074599 -0.48966524 1.6557289 -0.33693388 2.2894464 -2.683122 -2.136289 -0.5999109 -0.306873 -3.2433379 0.7227793 0.41383296 -2.1593332 3.0854268 2.3600922 3.5129745 0.25433436 0.8132887 -4.0346713 1.9759524 3.6608567 -5.9288406 1.9546784 -2.9451513 -0.6568163 -2.7261832 -3.5773141 1.3209896 -2.1200547 -0.18494421 0.93859845 2.3723352 1.6202364 1.148827 -0.31123745 -0.6423264 1.1479301 5.790962 6.496637 -3.0723433 3.1847286 2.8597534 -1.1519141 -2.1589985 -3.5589468 -5.8107123 -3.8715208 3.7202086 3.1931102 -3.8148017 2.9959042 0.65505815 3.3969083 -2.5577595 3.6909697 0.72030514 3.8991754 -2.6102393 0.78196526 -2.28142 1.5074011 1.321681 1.0312425 3.1685874	L-tryptophanamide is an amino acid amide that is the carboxamide of L-tryptophan. It has a role as a human metabolite. It is an amino acid amide and a tryptophan derivative. It is a conjugate base of a L-tryptophanamide(1+).
17462	-5.525048 6.631701 -10.3082075 -4.4950395 1.9840015 -18.4944 -15.480435 6.0854225 -11.921736 11.888529 16.940994 -18.112396 1.6062957 12.36096 13.208939 -4.797059 4.466351 -0.84358144 -25.610613 8.856667 -14.331185 -3.9925702 3.464818 -11.477903 3.8013775 -5.4992657 -1.6759654 12.859784 -11.152834 -13.204152 -8.324438 -2.1494713 4.0584455 8.223626 -5.795627 11.039983 0.7601387 5.4059277 1.4986066 2.2526398 -6.5734086 4.508354 -0.21510886 -2.6866684 -4.292197 -4.0357027 20.90712 -12.598666 -10.213019 9.469336 15.016409 4.98106 9.168533 8.976265 -0.9908954 0.706559 -15.532678 -6.3204327 -11.689909 -0.94118506 7.4729238 -1.1377643 -1.6456058 -3.5227683 -7.191911 6.485863 3.0781703 4.4919405 -3.9009936 6.457104 6.242815 -2.1369424 -6.663606 3.6777391 -7.8722363 -7.288114 -12.067539 9.482701 20.007757 20.513361 5.7703156 -14.278563 -4.8399825 4.901932 -6.155579 -3.7664237 -1.9524398 1.0569642 14.778317 -0.5720754 0.033283252 -12.933079 -10.14116 4.4382877 3.0505474 5.2396526 11.089129 -8.070907 -13.976744 3.971528 -11.441635 -3.7669232 -14.945151 -2.4718719 11.188135 -2.4502115 -0.2608619 -11.560645 5.798388 3.5778306 -19.48727 -1.5453753 -7.60725 -6.406943 13.150188 -3.5533926 9.926203 0.95453787 -3.456004 16.51288 6.8804455 -8.386005 -10.400232 -11.166795 19.440283 -6.247819 9.650089 13.090618 2.8657918 6.9922714 9.792414 -0.5114797 -11.050677 4.5462713 5.231249 -0.058043383 -3.2558475 -20.151752 0.980301 10.147909 -9.675068 -3.975653 1.0481132 3.9220903 26.036692 -6.9435964 -8.258843 6.0582423 -12.396665 -1.3381944 22.284071 -16.276823 -16.341957 -1.8505194 -2.2099059 -0.73602927 7.714905 -2.434722 -0.24658345 -9.185256 -0.60418475 -2.6356037 -11.337504 0.49534753 15.933021 -8.36284 20.483442 6.390825 -9.668626 -12.254941 4.1985345 -2.0479395 14.076339 -1.7424691 8.126453 -2.5918517 15.905933 2.7951565 -13.77697 -2.6756284 15.5697155 4.9063864 -10.637566 -4.3006196 5.7928576 5.8981524 -15.24461 7.8714232 -1.6056062 -0.85871863 19.96638 -0.9866029 3.8962328 -1.079014 -17.015142 -6.537656 10.5776615 1.2676134 -2.9459147 -7.616065 -2.5751212 -30.863674 7.416577 9.8040085 4.37307 5.7499247 3.0818288 -3.2759526 19.286076 9.932371 -10.821811 20.130987 3.5314524 6.8926554 12.181049 3.8454647 -3.9591384 6.9332714 -4.5470977 -8.096178 0.9939692 -21.734396 -14.233534 -5.687351 -12.522974 0.44336012 19.148777 -5.661814 6.933333 -6.75164 5.3088145 23.115448 1.6494579 -0.33098245 -7.2828465 3.1840084 -7.3175673 -0.1473208 1.9822379 -4.6155143 5.2474594 -15.3645735 -6.9269524 2.0548208 -4.4464555 -3.9124377 15.703637 -3.1849399 -7.1092525 9.647991 0.79731214 15.584908 12.170143 -0.8218982 -16.66296 1.1711266 5.433011 -8.270583 4.7738924 -11.637624 2.6520672 -9.633022 -6.4348326 8.950314 -15.634624 -3.56616 -6.661988 9.093605 0.7729088 12.862128 4.602636 -5.1081734 2.91243 26.804691 22.741695 -12.6744 9.938229 13.601808 7.094691 -0.031746104 -18.386745 -20.592495 -10.721819 15.210984 17.927855 -11.605616 16.666075 -3.3875268 10.539962 0.68743175 8.958056 -1.969052 16.39506 -5.9962387 3.957749 -7.30365 2.2362127 6.1294875 10.003656 7.4218874	Sirius red 4B is an organic sodium salt resulting from the formal condensation of Sirius red 4B (acid form) with two equivalents of sodium hydroxide. Used as the plasma stain in some trichrome staining methods. It has a role as a histological dye, a fluorochrome, an environmental contaminant and a poison. It contains a Sirius red 4B(2-).
61020	-0.037283093 1.0435524 -0.48563355 -0.9577678 -2.2720308 -2.008722 -1.6215521 0.34045982 -1.4668583 2.5654075 3.2734036 -1.4594015 1.4240361 1.4500233 1.2959619 -1.4321343 2.0042183 -0.5453391 -3.2661152 -0.5228311 0.62318784 -1.4103845 -1.011601 -1.6655354 -1.9717 -0.9408984 1.6886852 4.2291327 -0.43618459 -1.9383664 -0.6635358 -0.15059336 -0.21508141 0.7474776 3.259159 2.2257433 0.7719558 0.028149132 1.2279334 0.19469379 1.6363478 0.073000416 -0.17459288 -1.5775242 -0.55497336 1.172188 0.4563325 -0.39036602 0.23164587 0.5642681 2.2149017 -0.52358276 1.0223336 1.3348567 0.8065899 0.52263594 -1.3914664 -0.5422208 -0.14438058 -1.414283 1.6317781 -0.0030006617 0.10874435 1.9845924 -2.1310017 1.5830718 1.2416751 0.21464534 1.471837 -1.5932031 2.1503544 0.9070272 -2.9740412 0.17907363 -0.8014765 -0.30044234 -2.7100818 1.264754 1.1678838 0.42924786 -1.4028466 -0.6569395 -0.58544225 2.0222688 0.64865315 -0.7749615 -1.026375 -1.6023796 0.6907443 -0.27486697 -0.6033091 0.27389422 1.6082351 1.0841058 -0.4817854 0.020731933 1.010043 -0.44982374 -0.1005824 -1.1761055 1.3856934 -1.3011744 -1.1639392 -0.6886184 -1.1068606 0.9049112 -0.81079435 -0.30395943 1.3951224 0.6478715 -1.1305621 0.29187387 -3.0933447 -1.7677284 -0.44359037 -1.3637437 -0.59321344 2.3546343 1.0878692 2.474996 1.3545597 0.2605983 3.2317455 0.22688565 0.7995466 -3.2050855 2.558209 1.6147947 -0.90890545 1.3868669 0.58526343 0.20076515 -2.8548698 1.6041663 1.1838143 -0.2722567 -0.50166714 -0.05963917 4.290941 2.8522675 -0.78521806 -0.4415255 -0.3796667 2.062857 1.8149631 -4.7813053 -1.3369277 1.0471598 -1.801481 -0.7252766 -1.4094622 -0.22238807 -3.169906 1.1450932 2.113029 -0.9626433 0.11042738 1.4764019 3.174286 -1.4021999 -2.7375922 2.0921435 0.5757667 -2.0179946 0.68404055 0.50960624 0.35009533 2.562369 -2.2625222 -0.19732314 0.79401094 3.880754 -0.16092989 1.1317136 -1.3394039 -0.29936936 2.372229 2.2131052 -0.64892405 -1.2468334 0.2011193 -0.38569504 -2.5935488 -0.217116 0.32388526 -0.061816983 -2.5772855 0.18975024 -0.3253954 -0.6234358 1.5525714 2.1379948 1.9754257 -0.58075935 1.259774 1.1452475 2.5093045 -0.62951267 1.1811676 1.4793311 0.41342938 0.49178326 0.3003574 1.2389044 -0.5029673 0.03415729 0.9207121 -0.9244745 1.453609 -0.17059885 -1.0329492 1.0543383 1.0197539 -1.555384 1.262893 -0.6914996 1.3467065 -1.0535457 0.5352529 0.11634045 0.21057066 2.236064 -1.581623 0.48053282 -0.8479982 1.7832171 -0.51306576 0.6218418 -0.29700586 1.3978031 0.027885139 1.0325253 -0.40243906 -1.3428252 0.79299486 -0.5353951 -0.8045816 -2.0857947 -2.1960983 -2.3990557 -0.62652344 1.0301104 0.32977098 -0.81275654 -0.6090732 1.2414455 -0.70409036 0.79248554 -1.4712524 1.5932465 0.32892647 0.61572134 0.45546943 0.5716318 0.28951535 -1.1181955 0.9120977 -0.26753056 -0.09514337 -0.38219455 -0.49815056 -1.8820918 -1.4874972 -0.7622915 -1.5527493 2.1551394 1.6303911 1.4609196 1.4044394 -0.25838703 -0.99688625 -1.3993039 0.33623946 1.8848436 -0.9448631 0.653426 0.022776641 1.9276202 1.0258569 0.019166261 -3.916944 3.1273549 -1.524901 -0.21582983 0.78287905 -0.13309777 -0.11681881 0.4005233 1.820959 2.01693 1.7248975 0.59812987 1.0061141 0.2337246 -1.051642 -1.1039033 -0.6714618 0.59691876 1.0524905 0.4312948	3-methylbut-2-enal is an enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. It has a role as a metabolite. It derives from a 3-methylbut-2-enoic acid.
91666381	8.661959 19.963 5.0321083 -12.561927 6.2859592 -23.329866 -7.895305 16.762545 -2.569782 11.155585 17.68106 -20.16385 -0.3146384 1.802376 -1.6284107 -11.722715 1.2649817 11.152627 -32.151848 5.1772857 -15.585821 -12.577444 -6.751112 -25.15818 -12.65134 14.66153 -1.5596509 22.196169 -13.253786 -17.118433 1.0269034 -9.336603 -1.6604838 15.369613 23.950975 11.075212 -7.274592 29.849903 -2.870228 9.730957 -10.234755 -11.492724 -3.1323154 -9.377695 -25.214214 0.32302147 -0.77984595 7.2834735 -3.373883 14.167999 24.073631 5.383851 16.003454 13.094414 17.03402 -16.421772 -0.43354622 -5.3897743 -6.5354834 -9.255577 0.30306706 -23.395994 4.1364665 26.515747 7.384423 1.7759006 2.6053586 -0.95266306 11.856705 -5.828014 1.6875863 0.79833114 -18.058086 14.399463 -5.191416 1.4539773 -13.3522835 18.55421 5.2719536 6.368303 -14.496458 -9.824922 -0.29868925 13.484358 2.6642838 -0.50869536 14.674821 11.703136 28.326271 -16.893972 3.2600331 8.408072 13.645271 -2.0817986 -4.817745 -2.412359 12.395576 -2.4463372 13.136693 11.98985 13.90362 10.704779 -17.756702 -1.9120778 -15.437139 7.825548 7.278404 -1.5597763 9.09204 25.07883 -14.91054 7.0052967 -18.494555 -4.4701457 13.640385 0.07923815 -5.878565 5.3667703 19.860174 20.499153 31.000727 3.6529012 -23.858261 -2.300822 14.728634 -39.192158 27.759531 29.3044 0.88122845 23.199203 23.887768 -10.303783 -16.372416 16.487394 28.74648 -2.8463678 14.977328 6.7746954 33.16966 9.298445 -11.268582 -0.7946198 1.0071905 12.5505295 35.161495 -32.583134 -10.100739 34.282036 -24.78252 3.8926008 14.79177 1.8221645 -25.517035 2.9619958 -10.356671 11.960049 20.866161 28.679619 37.118153 -7.904015 -25.756138 3.9776337 -21.69627 -16.824427 17.907938 -5.075153 28.432638 21.970078 -17.809608 12.727319 14.479867 19.613987 3.8180745 -1.5869796 -5.0532875 -3.9567301 35.239326 11.991666 -16.70621 -20.357561 -0.9050609 4.1041985 -13.058872 -0.65449214 16.186188 6.517972 -2.6519606 -1.6908195 11.449613 12.125317 10.920428 27.833792 -2.1916084 -0.51327574 -4.985707 5.9129415 5.239441 9.869062 5.131024 3.144614 -17.594885 -7.3217125 10.726203 15.207843 9.448878 -9.600133 2.3420079 -2.7016134 6.375989 8.544055 -8.13111 -1.0823082 7.51558 -13.427847 -2.7867563 2.922944 -10.763845 -0.016332388 23.308228 -8.906303 -8.794664 2.3736684 -14.193682 11.631645 -38.9799 -1.8881164 -13.925283 -2.6545482 -9.868354 10.277037 3.768615 10.49053 -8.945942 -9.699079 0.13269469 1.3010166 31.235352 -2.2232392 -11.738687 -3.1473174 0.6256374 -8.818187 2.9625258 -7.9102483 10.707556 5.21938 6.1900964 -7.093168 -6.7299056 14.164304 15.709575 1.8900384 -0.4325621 3.453954 5.9023724 2.6047509 10.852945 -24.099789 -16.32218 -8.60503 2.4799435 -12.086266 -1.2354457 -7.8547378 14.623195 -4.39407 1.9710772 -9.156511 16.110027 -6.9719133 -9.508214 -2.7673912 8.837556 1.4613869 13.958948 29.243301 -4.370375 -17.009327 15.209469 -3.61912 -4.7615476 -8.211787 -11.051021 -4.185087 21.14353 2.3468614 3.1488342 -11.150026 14.614292 9.077247 18.683111 2.837928 21.05839 -5.08073 11.606187 -18.875801 5.4393826 0.7734921 8.575728 14.307825	CDP-1-stearoyl-2-oleoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-oleoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CDP-1-stearoyl-2-oleoyl-sn-glycerol.
25249	5.7822723 6.0710335 -1.8370676 -2.3227737 -3.3511155 -2.744409 -5.9091825 -0.8982834 2.0730321 6.325358 7.4959884 -5.1341534 -1.3849834 11.617297 1.8943415 0.748098 11.615108 -0.5120317 -8.578215 4.946129 -5.2681727 -7.481057 -7.378862 0.15854472 -7.81505 1.9122214 -0.5643594 13.49884 -1.3220738 -4.917185 1.9340374 2.9929633 0.059817135 5.3479695 8.419374 -0.30048448 0.051457644 5.4165177 -5.3876705 -1.6832625 -5.3303523 2.1695743 10.386577 -3.0466578 -0.27052313 -1.4800856 3.989638 -3.5319037 -1.5599196 2.8499038 4.153565 -5.764893 4.449251 -1.034228 0.5474522 8.624 -0.12373722 5.936089 -2.9772992 0.23734753 5.568537 -5.3181343 -2.8932412 11.737179 -3.4335504 -4.4519057 1.1369431 4.972045 1.4005828 -3.3444288 -5.7709694 2.4652457 -5.085567 -2.196726 5.595422 -3.3685977 -1.4378065 8.60095 5.7953787 5.5329895 -1.6210098 -1.3851694 -0.63310736 7.921851 0.9346392 -6.7122307 4.2027764 -4.498643 10.956089 -5.670988 3.6592262 -2.0244002 -4.441688 1.348576 -3.1186888 6.4814396 -3.0211658 1.9036016 -4.526596 -1.2544698 0.7317938 -10.869891 -8.121685 0.39027625 6.9679866 4.456834 -6.215408 -8.236102 -5.9768853 8.125894 -7.3586073 2.438096 5.82045 -1.3435929 8.779661 -6.362112 0.45290667 -2.0051956 4.654624 8.057059 2.4589765 3.5711465 -5.5113726 -2.54498 9.110494 -10.364854 9.442523 2.2949948 -2.8393424 8.336103 2.047463 0.6753156 -9.874583 0.71397066 9.84782 3.670093 5.7764745 2.519628 7.82654 8.825655 -5.58913 -0.31090373 0.80550796 4.8144927 -1.2018582 -4.8221498 -6.729367 4.856962 -4.945422 0.6996019 -2.963421 -0.9719558 -7.9876184 1.3850098 3.238538 -2.4199388 4.95202 2.8582606 4.5575514 -5.4315505 -4.254743 2.0697422 -8.105175 -3.595142 -10.713253 -3.439529 8.241907 1.9735323 -3.0275333 -3.0349407 -2.089729 1.9912299 2.051757 -1.0529697 -2.097778 -2.13879 -1.5793934 6.6177 -0.90750617 4.53092 -2.3390887 3.8639088 -6.791435 -0.94667804 7.4997396 -1.258301 -3.8904994 1.6269549 1.8751053 2.2116344 9.06525 6.144497 3.1497054 -7.423758 1.9951558 1.4376775 5.6572537 -1.4909409 2.0468605 2.5697355 5.7548428 0.16370398 5.82432 6.4427323 4.9527464 7.0834427 3.265712 -0.12003043 2.696725 6.624307 0.2187643 0.56347626 -4.049017 -5.501739 4.5455704 2.1918364 2.68197 -3.0184996 -2.5160751 2.890665 5.775482 -7.889356 -4.037243 -1.6820236 0.48166156 -7.808117 -1.2530096 -2.1186988 0.89623415 3.8739643 -2.1402817 -0.3040805 4.563401 -1.7715874 1.720688 4.3114343 2.115645 2.1371956 0.12789315 -7.2218137 -2.9708238 -3.6790974 -6.162564 1.8702788 -5.393451 -2.4293215 -0.0404824 6.96325 -1.3589852 -4.982542 2.5442858 1.5617518 -0.78780866 2.416772 -1.6136436 6.81168 6.162779 -4.7363815 2.367158 0.16961008 -6.306407 1.5784781 -5.6503997 1.131011 -7.396545 -4.778557 0.63787675 -3.3235269 5.276057 -0.8900662 -0.43227687 -1.2845613 -3.3519015 8.9485 7.83911 -3.8334339 -1.1323445 -0.092169136 -4.4032598 -7.5787406 -10.450606 -5.73984 -1.1264356 2.404603 0.3014765 -8.317333 -10.511083 -1.0970093 10.555665 2.6920269 3.0733533 -2.6060138 12.558254 0.7327862 -4.1876383 -9.734905 1.427564 -3.1044378 2.595257 4.9674582	Stanozolol is an organic heteropentacyclic compound resulting from the formal condensation of the 3-keto-aldehyde moiety of oxymetholone with hydrazine. Like oxymetholone, it is a synthetic anabolic steroid. It has both anabolic and androgenic properties, and has been used to treat hereditary angioedema and various vascular disorders. It has also been widely abused by professional athletes. It has a role as an androgen and an anabolic agent. It is a 17beta-hydroxy steroid, a tertiary alcohol, an anabolic androgenic steroid and an organic heteropentacyclic compound. It derives from an oxymetholone.
5368642	6.5343475 7.5496755 1.3942128 -6.5524635 -2.1544056 -7.694991 -9.014455 2.9202466 -10.320784 7.768073 14.583617 -5.6996317 7.8801217 4.0115957 4.561753 -6.7624745 6.505509 2.0371857 -11.684207 5.0233274 -1.979279 -4.461819 -1.4374355 -7.602052 -5.6104045 -0.8677349 7.2757416 12.205147 -3.6970184 -8.103104 -2.463565 -1.365465 -2.6998882 2.5170717 10.3360815 6.176163 5.0809035 1.2541317 3.4183004 1.9813868 1.4302055 0.3517856 1.5711201 -2.543737 -1.7234011 3.6477509 1.7643701 -2.651997 -2.4022808 -2.506915 8.1192665 3.7177346 -0.21346161 2.9527395 -3.300593 -2.0590463 -4.8353314 -0.69054997 1.0503736 -2.7422748 2.341671 -0.14835718 -1.6027474 5.335251 -0.05269775 4.056548 1.0796102 -0.07692446 4.3633904 -6.4422126 5.935195 0.324179 -7.781744 -0.2563535 -3.0480535 -1.0610527 -8.205177 7.3909044 4.326594 7.766907 -0.89571613 0.29700565 0.37872356 7.6660767 -0.6927984 -1.9707344 -5.396239 -5.205085 7.590086 -1.8283803 2.3079174 -1.1489129 4.8087134 1.7579775 -1.6023256 0.46779957 -0.8983493 -1.2529198 -6.0202813 0.4052192 2.038584 -2.6126866 -4.2027917 -1.7768782 -1.6857382 5.169128 -0.9465429 -3.0476263 3.5505695 1.6847414 -1.5763918 -2.5186415 -10.265467 -6.910889 1.8220358 -2.3650398 -3.0221815 8.350105 2.6701252 8.303328 7.0566483 -3.6379995 6.086592 0.4089564 8.4586 -12.245513 6.2671075 6.7920594 -0.9910996 4.257217 4.9510474 -2.2061615 -8.218259 3.969658 5.0215287 -2.014957 -1.437942 -4.5787787 7.2590427 6.87286 -0.15530309 1.893245 1.7799861 3.5012674 7.9282827 -13.7532625 -4.3989196 3.9074833 -3.7061534 -2.3926077 -0.28265518 -3.4772391 -8.900157 3.8634262 3.7706451 -4.2759337 -3.4788117 3.5238178 8.444373 -5.3106465 -6.4597926 5.356906 1.4531127 -3.8528821 7.607823 0.7203792 4.734134 10.14388 -4.273342 -0.7738704 -1.5052099 8.491952 1.0567313 4.828917 -1.9382724 1.1155223 8.506922 1.3801525 -4.387765 -1.4678725 6.9151897 -0.48125076 -9.172573 -2.572208 2.1608899 1.6933215 -9.604746 0.6663544 -4.015985 0.3099451 5.4562182 4.832322 3.5696228 -3.9063263 3.9978979 4.252627 10.673569 -1.2701764 4.5457993 3.250163 3.9663265 -1.6219835 0.02329272 0.63415533 -0.6491814 -2.6258676 3.2529771 -6.2707796 6.999387 -1.8634787 -1.4785452 6.1157017 7.152782 -2.7471182 6.7453303 -2.9301565 0.7343018 -4.729051 1.61278 -1.9430666 0.9934698 4.544979 -7.5555177 -0.39613968 -7.474871 5.856073 -1.0192796 0.10031781 0.7262863 2.3244655 3.4268878 7.088031 2.9831653 -3.2525082 -0.7099539 -3.711167 -3.3825684 -5.570506 -4.0654144 -8.629804 -3.8966267 -1.3704582 -0.4224431 -3.052463 -2.1332855 4.6685023 -2.7502632 1.223731 -4.9073586 5.824304 3.0268521 5.1104164 2.0886936 -1.3104805 -1.079561 -4.02166 6.455576 0.19463804 -3.8980727 -6.723521 1.3616271 -5.664249 -6.5568004 -1.5507143 -4.1378436 3.8951888 6.881382 0.89657426 4.2092304 0.90308887 -1.9278979 -4.2519174 2.088192 4.7822275 -0.43218413 2.8893456 1.2131635 7.7262015 3.059237 -1.8059318 -9.949807 5.193125 -5.316444 4.8998504 2.6940327 2.6392586 4.0707545 -0.41046607 4.655454 5.463043 3.3881516 3.541808 0.7836128 0.5428832 0.06955115 -1.624423 -0.15684465 3.217603 2.7670937 4.465093	Asperenone is an enone that is (4E,6E,8E,10E,12E)-8-methyl-13-phenyltrideca-4,6,8,10,12-pentaene in which the two methylene hydrogens at position 3 have been replaced by an oxo group. Originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite, a lipoxygenase inhibitor and a platelet aggregation inhibitor.
72193700	13.634815 120.63637 -4.290739 7.743794 36.82668 -164.63954 -26.016083 76.608536 92.00443 37.50034 52.332638 -96.1954 -38.81039 127.466385 27.477991 -27.915064 40.67358 -11.979512 -208.00833 95.53194 -82.33792 -82.60777 -115.12204 -42.461395 -83.35755 3.0400121 -20.212385 74.36852 -8.333094 -73.5638 12.1442375 13.171655 33.621296 58.458855 127.53346 6.219252 15.564522 66.02117 13.163017 -47.363876 -54.03319 44.573296 -28.200428 -35.400673 -78.369125 -5.236436 29.531134 17.207073 7.6923504 60.25213 100.4351 -28.54592 51.86418 52.852474 82.58507 -36.11506 -24.552189 -26.582226 -73.59392 -45.7787 19.369534 -37.010246 41.018513 59.038147 -56.70612 4.2822657 18.319183 40.051044 24.478355 -2.3282378 14.175168 24.533794 -97.07435 36.56687 -10.739435 5.2670617 -109.05326 96.73355 29.48275 48.629448 -34.28156 -71.15717 11.181558 36.697533 -14.711489 -4.2666235 90.19055 43.13784 70.05416 -73.05949 -27.358643 -33.9207 30.940718 5.202886 -43.078884 -9.722849 69.89807 -18.81274 9.748378 -12.596134 28.771965 19.77325 -110.29302 -4.2757044 55.995632 -10.906992 50.696304 -12.118104 18.312359 89.656334 -72.11363 -14.514854 -28.16694 -22.065239 123.37779 -34.680332 -6.4292135 -0.052570976 104.62319 68.01965 94.68113 -10.76928 -164.9696 -16.10891 81.2907 -110.70788 170.0294 70.31071 -29.108866 102.30815 40.89997 26.881317 -111.027855 112.4771 195.19131 24.386635 70.63178 -2.0878022 112.3444 124.546524 9.212862 -32.41673 31.089317 66.32453 172.57848 -43.862804 -38.75694 157.42465 -120.1723 14.069648 114.38724 11.079506 -167.67178 -6.22615 -30.624588 45.59368 140.19173 92.81674 111.24438 -70.98675 -67.65414 -11.02138 -150.88483 -29.595888 38.85669 -83.31238 227.16676 56.380863 -69.8428 -25.89977 49.421646 21.689852 98.60061 -56.691654 16.196909 -25.412546 96.26316 23.7511 40.806683 45.808147 -30.858198 3.0647056 -34.206043 -35.546757 79.28996 -37.357567 2.4302466 -38.084312 11.15372 -57.19355 105.759026 17.25957 18.627464 -4.692932 -34.996006 54.239563 -1.2621819 -45.3963 -35.39893 -6.520707 -11.887627 -66.61543 56.093807 88.89026 59.79596 43.235317 13.7296715 -55.55056 56.914833 71.99323 34.79976 25.42571 -23.66986 60.045666 -10.545825 76.601875 12.917922 52.704052 28.307375 -42.428886 -28.900444 -139.9303 -40.07449 22.743032 -64.5036 -82.03657 -44.432266 -42.150234 41.239414 -40.520897 1.3602448 61.427845 3.93378 12.220647 -36.846066 -0.36647475 95.98005 -7.005978 -32.14392 -36.051586 17.974197 -59.49767 -47.646244 -14.807273 56.336796 -16.504562 19.0441 -51.493652 -10.634577 -21.22321 61.22576 49.958202 26.02514 15.937293 11.930633 84.41997 -15.672509 -135.71188 -45.4697 -6.9380994 -43.947365 -31.481443 -22.900219 23.562815 7.7407656 -35.51856 26.011908 23.263783 15.938113 1.5774692 18.551647 43.42402 44.536476 -34.424263 136.92117 55.6992 27.942417 -74.96997 5.741802 28.30605 30.297178 -71.86461 -34.091908 9.89816 48.81339 -88.67416 -16.19196 -61.812653 45.962708 -28.60083 15.776783 -43.20092 116.43295 -43.10067 22.803534 -74.96116 -39.65804 5.36306 9.428892 36.283314	5'-CGCUUIGCm(1)IUGCGp-3' is a tRNA oligonucleotide comprised of one inosine, one 1-methylated inosine, four cytidine, four guanosine and three uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-C-U-U-I-G-C-m(1)I-U-G-C-G and with a phosphoric residue at the 3'-terminus. It can exist in a hairpin structure, with hydrogen bonding linking the three complementary base pairs at each terminus.
26608	-0.5770159 0.8885441 -1.0250573 -2.0758095 -3.0437424 -2.5081944 0.5846553 -0.35055506 -1.2453339 -0.4356671 1.3537228 -3.8007066 0.27683997 1.1313229 -0.6709006 -0.61788285 -0.72345364 -1.4798292 -3.446763 1.437217 -3.1460261 -2.1217258 -0.69603854 -2.248761 -2.3221345 -0.45600256 0.44292843 2.65588 -0.68980294 -1.9277722 0.7319919 -1.5551449 -0.8598811 3.1979132 2.983471 2.2677164 -0.87795055 0.7405618 -0.86329657 2.3953886 -0.38025516 0.30981362 -1.0080478 -1.539155 -2.4002604 -0.5896548 1.2184206 0.58480704 0.20812517 2.4133384 2.5433514 0.81536406 -0.3203509 1.2638166 1.1048112 1.015854 1.5465431 0.4834936 -0.057566088 -1.686583 -0.69809115 -3.0590618 1.7261542 3.8481169 -2.047464 1.0875018 2.7679138 2.1893473 0.00038515963 -0.31514457 -0.16766286 3.5217893 -3.27936 -1.7249696 -1.0409898 -1.4051236 -2.5693064 1.2993699 0.3681441 3.264726 -1.3750396 0.49829826 -0.9145609 2.8647015 1.2472297 -2.6665273 -0.8543017 0.42722452 3.5013905 -0.31139782 -1.4349496 -1.2140743 -0.42934763 1.3414 -1.0163192 2.8644989 0.036236033 1.4618132 -2.1222825 0.26847634 0.95692587 -1.2636211 -0.72460705 -0.5505529 -0.15789612 -0.92454726 -2.7091851 0.42376804 -1.4321173 0.7705414 -0.49419895 -2.974994 -2.5236723 -0.33394906 -0.30955616 -0.4101764 0.96239424 2.249972 0.4611193 2.0419602 0.05249262 0.8460635 -0.78015524 0.30089974 0.013676204 -2.0789225 3.675556 2.8525565 -0.71504337 -0.5544533 3.0821226 -0.21426436 -3.113145 0.62900215 1.2418036 -0.013950132 -0.985455 1.2227651 4.3224244 -0.14713147 -1.9394715 -0.13306391 -1.6074606 1.2030704 2.1971507 -4.155683 -1.4177638 0.43455303 -0.537153 -0.25025892 -1.2406693 -1.7094222 -3.6205242 2.1682677 1.2164698 -1.1879066 0.7882196 1.0830804 1.2955672 -1.444758 -1.0862106 0.53509474 0.4221819 -2.609504 -1.0639882 -0.8430773 2.8079188 1.9226153 -1.021886 -0.339527 -1.2078457 3.0649757 0.28409544 1.4505138 -1.5804296 -1.7445914 2.466718 2.9775302 -2.9455965 -3.9673643 1.43425 -0.5016938 -1.8323472 1.2248354 1.5457461 0.9557019 -1.6852771 1.6158446 0.9869869 2.2821043 1.8890706 2.439573 1.371297 -2.4207635 1.076125 -1.5557042 1.6285454 1.2615734 0.7892794 -0.17338309 -0.9080783 1.3344531 0.48249823 2.1896577 -1.3276542 -0.37120366 1.6587385 -0.14140397 1.6016442 0.28924176 1.1589165 -1.3975922 -0.9083415 0.28967193 0.56726027 1.344171 -1.1036882 0.30877772 1.414002 0.33664906 -0.9771701 -0.16779743 -1.6011966 0.64678407 -3.1249125 0.4013874 -1.1768408 1.8070312 -1.9961222 2.1815906 1.1805439 2.583435 -1.908482 -1.2569523 2.1050835 -0.2887389 0.30277175 -0.4677244 -0.67015404 -0.92544425 -1.690593 1.9489658 1.0637889 0.09256473 0.34325892 -0.6201061 -1.015549 -0.49951643 -1.7508342 -1.1316864 1.8925833 0.5836413 -0.77642334 1.215326 -0.6876354 -0.29865474 0.9567931 0.46954995 0.25889814 1.4786761 -0.12281093 -0.7968315 -1.2434869 0.8691316 -0.06945923 1.4527408 1.7050908 -0.13044858 1.0439539 -1.3996662 0.2501489 -1.7150952 -0.39664134 1.3408937 2.3235202 -0.43425968 0.79875726 0.6256375 -0.5274197 -1.2442694 -2.7008162 0.82143104 -0.03720309 2.0750992 2.3485749 -0.11839557 -0.9699454 0.6874206 1.4044696 0.33024576 3.3548017 -0.17173058 2.1855414 -3.6677737 -2.1992111 -3.3661883 -1.805313 -0.4115283 0.68920124 0.8466449	2,3-dimethylbutyric acid is a branched C4 short-chain fatty acid carrying two methyl substituents at positions 2 and 3. The methyl group at the 2-position confers chirality, hence the compound has two possible enantiomers.
53262376	-6.0230017 10.593968 5.761331 -1.5198311 0.70991814 -32.296192 4.2682323 -1.3495274 19.391188 7.7220545 -0.45083842 -7.761381 -15.839307 9.944038 8.486576 -4.105213 9.211827 -15.28701 -38.717327 18.233955 -9.81296 -25.98907 -18.499483 -7.914892 -13.959144 3.4648795 4.643822 10.359728 2.7841592 -10.609234 4.510635 -3.5580342 4.668049 14.641847 27.474257 0.6210009 -8.822553 16.850424 4.043107 0.5686816 -17.361914 7.350789 -3.122904 1.3963244 -5.169502 -0.6942174 -1.698201 11.812429 -1.6035961 34.884605 12.061221 -5.3203063 17.183975 2.738169 25.883718 0.31036466 -6.5973506 17.081661 -6.150709 -3.6550348 7.8597207 -11.682399 2.557435 8.901077 -11.001547 0.71002054 8.259357 6.9633503 -1.0275342 -12.233237 1.2967672 7.407766 -19.11802 6.777601 -0.54885924 -11.420344 -29.15192 17.688818 -0.372469 4.334979 -17.382576 -11.817866 -9.5167465 5.496344 9.866925 -4.7275867 14.431238 3.7806087 13.587191 -5.1680713 -2.8918417 0.3135163 -0.69203687 7.0831623 -3.8764687 -7.2509303 14.30137 4.7713943 0.6449735 -6.4721575 16.530708 -2.1351936 -22.674871 -1.0194781 15.194635 6.457623 -3.4010906 1.6523905 2.3628333 9.212846 -13.154896 10.126767 5.4753323 -2.9412577 23.746162 -16.20767 -6.19084 9.698856 16.575417 13.414989 14.6725 5.796834 -17.65076 -6.2818155 11.796978 -31.868551 27.937141 13.440579 -20.718346 13.76219 0.17487963 7.8510723 -22.193203 28.63847 34.424892 6.904292 7.551548 -6.101657 27.136742 23.06012 -13.254956 -0.9252702 5.473455 7.7167344 35.67393 -13.153728 -12.598875 27.08858 -21.328108 2.9373693 13.391787 6.9797173 -16.268179 7.5437922 0.5788336 7.859788 30.469387 16.186325 32.939537 -7.8268547 -30.956005 1.7548113 -14.948555 -1.049934 9.60804 -4.4512696 45.138786 13.646886 -19.521643 -0.24942017 13.483194 19.235586 13.407088 -2.5661287 -5.608082 0.08465077 22.017982 22.176474 -5.658646 -4.1554537 -17.491993 3.5079541 -16.28207 0.8006655 1.2989043 -6.224352 3.6225839 -12.482874 6.1641955 -1.0851753 11.301321 8.761428 4.7674513 10.804946 1.9006374 11.216528 3.399545 1.757771 3.9631364 4.0622373 1.0560045 -2.8879354 8.957478 22.705235 8.028284 -1.3431864 -2.97518 1.4154246 -0.5230521 12.652037 3.273275 -4.583171 -11.855868 -6.3160033 -8.355996 14.197684 -3.607943 0.23081115 7.5503783 -9.155764 -3.3671904 -0.3355094 -1.9335115 15.859145 -7.195406 -15.313681 -15.742587 5.9931297 6.716464 8.836468 -0.40793794 4.165276 3.5904884 2.0400972 -3.8655038 2.5901573 16.549137 -1.7678773 -23.170568 -10.475191 -4.8766336 -1.1255147 -1.0090849 -4.799631 13.512464 3.947372 3.349215 -11.414944 -4.779995 -4.1171713 6.31933 5.6504436 -10.533482 10.143948 9.918207 13.342954 0.73518395 -23.52184 -9.837335 6.6646748 -11.553836 -10.444506 3.3868763 -2.6359632 3.107813 -5.990409 11.247253 9.9935665 17.64545 -3.9779022 1.9338732 -0.12403951 2.6685042 2.238505 24.508005 21.990664 -3.4373496 -10.812768 12.180884 11.264117 -0.9074503 -3.9556384 4.839242 1.4942269 16.045052 -14.909542 -9.598495 -6.1670833 20.263891 5.645746 9.326724 -10.812875 28.55366 -3.505579 6.464689 -25.811064 -4.521363 -6.1362495 13.748043 6.368814	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an epitope.
11338509	-2.1999328 5.5992184 -0.41469264 -8.439612 -3.0407884 -9.80072 -5.2621083 -0.6324424 -5.104543 -0.81950456 7.6129947 -8.151853 1.7789605 2.0401216 -0.3529967 -2.0299351 -0.14697807 -0.79485035 -10.422747 6.1567917 -8.316465 -3.169532 1.4741682 -7.261802 -4.272333 -2.4340973 1.4700025 8.798294 -2.6547732 -6.2524815 1.4744015 -4.9768376 -0.82778996 7.731537 4.444209 7.0117617 -0.13219082 3.21533 0.0672913 5.4147415 -2.294508 1.2954171 -1.8719852 -5.013774 -6.804098 -5.076606 5.25846 -1.7170975 -0.84616375 7.0096865 8.972728 3.0125008 2.1148813 3.3299203 3.3135393 -0.01796329 3.3479617 -1.394237 -3.7256165 -2.201854 -2.3293054 -3.9484258 4.0251746 6.938936 -4.509057 4.0548973 4.9974804 3.9649053 0.87064797 1.325837 -1.4700354 8.933572 -7.261601 0.135997 -4.492205 -0.6627675 -7.419991 4.383372 4.359595 11.006713 -4.4391117 -3.2537658 -3.097299 4.7098393 3.4984155 -4.901505 0.019640893 2.5942302 11.028167 -1.2079387 -3.0236697 -4.2704206 -0.6844184 6.2482934 -0.37272346 4.953138 0.8855143 1.8727123 -5.5771413 0.83160555 1.998523 -2.283539 -4.743617 -4.599554 0.15663105 -2.3977745 -4.1038036 -4.311712 -2.1170478 7.0870957 -5.2732663 -9.015525 -8.647039 0.48075193 2.846426 -1.3848017 3.2297935 5.9421372 0.26684457 3.92357 2.85867 -2.7114115 -3.7302456 -1.3564957 6.395119 -9.244888 11.22301 9.670588 0.47350392 2.4342432 10.062115 -0.7437 -10.19083 7.5823784 5.15471 0.03383474 -4.1574397 -0.37682188 9.037669 1.4891776 -3.7662125 -3.2225945 -2.3129528 2.1097713 9.60156 -12.596408 -1.883788 4.0328255 -6.0694137 -0.59649897 3.1221292 -3.2782283 -9.072847 4.4170556 0.7587867 -1.3882073 3.7941792 2.2274618 4.956961 -6.8976684 -6.01067 -1.196135 -3.896567 -6.670861 1.5848365 -5.2036324 13.609762 6.4192014 -5.8909802 -0.096378416 -1.6124457 5.25818 3.4647036 2.8153582 0.52856785 -5.7139764 8.865868 6.03439 -10.221579 -9.612072 7.407104 0.0044607595 -3.4128625 3.2628567 5.2117887 2.0850594 -7.6508 5.4400296 1.7102485 5.3132625 8.346111 4.8130097 2.2355318 -6.471379 -1.3301337 -3.8021045 6.2852206 1.5989343 1.236583 -0.7644329 -1.8830277 -4.0770493 3.4621923 5.8523607 0.27102536 0.18348578 4.2612886 2.4779701 6.044676 4.014865 -0.28469816 0.29372373 0.538616 0.90710664 1.9380816 5.118685 -6.088623 2.3432982 2.4477887 1.045288 2.221521 -3.1320958 -6.142976 -0.055027455 -9.9831295 2.3135176 2.1430013 0.81805915 -4.689061 2.7651744 5.2907186 8.723409 -4.961993 -5.17458 3.9137979 2.9288366 2.95973 0.40416357 -2.2635534 1.3493491 1.4518317 1.3774505 1.3735536 -0.780306 -0.24826287 -2.7358944 0.6044965 -0.21663323 -6.585261 1.243728 4.877062 3.7873347 1.9370744 -0.9091015 -3.9434078 0.0033581406 5.0575013 -0.55495024 2.6410472 -0.6726284 0.1403927 -2.7890375 -3.2732892 3.2461874 -0.73251903 1.28729 -1.0299859 3.3877032 4.0901794 -1.0034257 0.49622667 -4.3417816 1.2877357 5.9014406 10.639808 -4.642239 1.8497795 2.9694495 -1.3094811 -1.3942883 -9.316725 -1.6148201 -4.3660917 7.970403 5.678922 2.3025765 2.8946261 -1.3494334 3.285598 -3.7390418 8.249831 1.8011779 7.2628818 -8.892651 -0.74639 -8.435146 -1.8091042 1.3061079 1.3273137 3.8987114	Valifenalate is a diastereoisomeric mixture of L-(R)- and L-(S)-valifenalate. An anti-peronosporic fungicide, it is used to control mildew in many crops including grapes, potatoes and tomatoes. It has a role as an antifungal agrochemical. It is a diastereoisomeric mixture and an acylamino acid fungicide. It contains a L-(R)-valifenalate and a L-(S)-valifenalate.
79392	-1.2964473 0.064680815 -1.3256391 -0.4838713 -1.3882384 -2.662777 0.12418249 0.18898198 -0.21212271 0.3175145 2.0493472 -2.520869 -0.93970656 1.2759864 1.2864337 -1.4760091 -0.82532334 -1.5268759 -3.7684267 2.0119646 -3.513886 -1.3150069 -0.53412557 -1.2198981 -1.1753538 -1.0070986 -0.4518138 1.9130936 -1.6756288 -1.2554834 -0.3954488 -0.41524494 -0.7730903 3.1509035 1.9867425 1.7220434 -0.89512455 1.0101995 -0.57029486 -0.6448777 0.0095644 0.14303854 0.41430342 0.37494507 -2.2047484 -0.18283528 2.3378506 -0.72546005 -0.24290404 2.5217133 1.1183796 1.0625521 1.4234755 1.2859509 -0.26843083 1.9721483 -0.85944396 0.303878 -0.78354186 -1.7034335 0.6984355 -1.1227443 0.97007644 1.6333194 -2.7855728 0.88229007 1.3575177 1.130104 0.24289015 0.16681412 0.24430884 0.8414559 -1.4737358 -0.9984597 -1.0819205 -1.758527 -2.4127648 2.5221665 2.1125867 3.265788 0.7234047 -0.17828345 -0.5981824 1.89444 0.258538 -1.4599956 -1.3804502 0.27566847 2.925649 -0.5301182 -0.9070555 -1.1164465 -1.4631386 0.79753673 -0.027095467 1.64407 2.2319367 -0.31552768 -1.2827163 0.9945699 -1.3895077 -0.33512312 -1.5069952 0.9091652 0.51105684 -0.47469962 -1.6403708 -0.4509613 -0.3077368 0.64980733 -3.2855515 -0.67805684 -0.40395612 -1.1373621 -0.069274254 0.07014212 0.6765945 1.5969623 -0.75321776 3.2673523 1.0499058 0.5736527 -1.3950565 -1.3872528 0.86507833 -0.9835974 3.0311635 0.44147795 -0.16770574 0.7117143 2.1485326 -1.0595626 -1.6819849 1.3711082 0.20400816 -0.24908243 1.3730245 -0.8457543 1.9777095 0.77714777 -1.9808583 0.07122393 -0.71320534 -0.44306043 3.0305173 -1.7811142 -2.3117788 1.6655372 -0.48168537 -0.45014423 1.0776817 -2.4245818 -0.6444341 0.05662237 0.028708413 -0.473854 0.5535513 -0.0149908215 0.8402835 -0.9090486 0.023094207 0.029313963 -1.3205698 0.4323792 -0.2886452 -0.73144037 2.2991161 0.5206677 -1.6104964 -0.40715033 0.98316514 1.7758746 1.1105404 0.32326204 -0.653527 -0.050166413 2.0978196 2.519993 -1.1771882 -1.6281389 -0.16250783 2.1524112 -1.0032152 0.9705769 0.81097627 1.434635 -0.3668299 1.5255674 0.64946795 1.0599625 1.909132 2.4064808 1.6564946 -0.11041129 0.90814656 -1.8482412 2.0959787 0.7681166 0.12073317 -0.082978 -0.63034105 -1.9017755 2.3132782 2.5051064 -0.058968976 1.093829 -0.036665082 -0.019291058 0.8980987 1.5580997 -0.8458438 -0.28975803 -0.9088228 0.626263 0.6602045 0.8774757 0.22660922 0.16329001 -0.88708985 0.021910258 -1.1844925 -0.76867783 -1.6062613 0.6070608 -1.3370229 -1.1170392 -0.11487246 1.4626102 0.15145206 1.1653757 1.056972 3.145759 -0.4398618 0.28084767 0.82196724 -0.199758 0.69452876 0.440436 -1.665112 -0.778634 -0.4739933 -0.11059013 -0.049290925 0.4714767 -0.64169014 0.42381003 1.5833992 -1.0624866 -1.568275 -1.0870214 0.21249598 1.0988197 1.447885 0.68701756 -0.94372517 -0.18626085 0.5019626 -0.7809273 -0.023908226 0.21078424 0.23737966 -0.2702385 -0.07543934 1.3716621 -0.14542075 -0.8218385 0.6642228 0.6915791 0.31707567 0.7973539 0.2819494 -1.4946356 -0.40149343 2.0727408 2.8463778 -0.58513695 1.0712272 0.1326966 1.595442 -1.4880852 -2.3675127 -0.20578729 -1.0888441 2.7074256 3.9125757 -1.8433361 0.6168078 0.24420178 2.4218895 1.0994174 2.8996868 -1.4042968 2.8603349 -2.3414838 -0.6746036 -2.1633692 -1.2328448 0.21266069 1.3124102 0.60870063	Propane-2-sulphonic acid is an alkanesulfonic acid in which the sulfonic acid group is attached to a propan-2-yl group. It is a conjugate acid of a propane-2-sulfonate.
158311	-5.331812 1.4612808 -1.0377876 -1.6711942 -0.87682897 -8.196764 -7.0859313 -0.1485306 1.142046 0.7000004 11.5165415 -11.328109 0.3701194 17.174011 9.897737 -0.10735984 6.9387937 0.5353073 -15.58185 7.9883575 -2.6948707 -5.8279037 2.746119 -5.8025723 0.57784736 -0.9619225 -2.8087058 10.777057 -2.92184 -2.2361307 2.111408 -1.7006458 5.8696566 5.9178953 1.4917955 5.243103 -0.46062425 2.501409 2.9433105 -3.3932543 -0.18648636 2.6495428 -4.253309 -10.139699 5.9042454 -5.9060683 9.693186 -7.371575 4.887894 8.80179 7.275868 -3.0018425 3.866128 5.6599374 -0.6930379 3.729929 -7.450231 -4.372367 -4.8905926 -2.8349369 -5.1560855 -4.269982 -4.3056526 4.190554 0.1557686 -4.9753165 2.5267155 2.6982813 -0.4284199 6.492582 4.7154217 -2.8817976 -0.82092845 1.9178077 -3.3445148 -4.8755765 -10.485715 14.496778 9.939816 10.115682 -0.9314406 -6.197946 -0.8107581 0.5739361 2.8897464 -1.3537695 -3.3553104 -4.7648454 13.688006 -4.38016 -3.1251705 -6.4389167 0.8704972 -0.67194 4.569146 2.3503847 2.9277236 1.0025567 -2.0956259 -0.38854587 0.2095328 -10.467512 -8.717829 -3.0331416 4.6357484 3.6519039 0.050671313 -7.8213263 3.335008 -0.6717072 -5.5816994 -1.5505247 -4.34334 0.19880043 9.032411 -3.4369495 0.25747392 -2.294119 3.1760094 6.4111056 6.992239 0.94692343 -4.65624 -2.54438 9.313804 -9.239958 7.3664985 5.338958 -8.516296 2.9366927 2.5256 1.7351643 -10.312993 1.5434371 12.982515 7.3325553 -1.6981199 -2.9026515 4.7289257 10.266621 -6.014276 -3.8821666 -4.1186204 5.3327045 11.416054 -8.2375345 -1.929873 0.014438391 -6.477038 1.0577729 9.286067 -2.5595565 -17.241858 4.456976 -4.7440653 5.23919 8.002571 1.0328785 0.79296255 -9.157914 -5.8799415 1.1656537 -2.2351623 -3.1535954 13.66794 -5.122623 12.301126 7.970127 -3.6772766 -4.6773853 2.2616215 3.9058454 6.261822 -2.8427513 2.8569884 -1.0440365 5.6267962 3.431302 -5.012724 3.3540943 4.416964 -2.3796866 -9.697462 -4.6756597 4.897016 -4.4175305 -7.6351824 5.3598137 0.93679076 2.8445528 2.850356 -1.7437145 2.0195966 0.430581 -7.297445 -0.58893406 3.4919128 -5.0638957 -1.0930686 -2.058352 3.0479195 -6.8979883 3.2608528 4.2030015 -1.2377546 -0.9618484 -2.5944772 -1.8044131 4.277838 2.7506528 -3.755423 6.3812613 -0.1746301 -1.1794403 4.4033995 1.4325475 -0.5291002 7.8769674 -0.7172185 -3.0850267 3.9240432 -9.508173 -5.551659 -1.226996 -6.9421396 -2.96822 9.768166 -3.6390312 2.098295 -6.5992603 5.272355 11.510567 1.5956299 -3.743662 -3.5489395 0.4862033 -2.3544652 1.385942 -1.0172917 -3.1818054 0.60105014 -6.863566 -5.690626 -1.3967417 3.2342987 -1.7723445 4.878826 -0.8895254 -2.6115825 1.3146489 -0.37478077 6.2010374 6.995115 0.20582491 -4.1012115 -1.7105923 1.299047 -7.1673965 2.150456 -6.975283 -0.6246652 -7.2078295 -5.6859236 5.8284745 -7.314494 0.30838406 -2.349781 1.5221019 0.5992962 6.2718215 4.935287 -5.2760367 0.5000241 12.249129 11.003016 -2.509134 6.370824 5.9461703 4.4617915 -1.8819697 -12.055012 -7.2890477 -8.903147 8.090305 8.811441 -5.604938 4.93281 0.12933336 8.499227 1.1071509 0.6177006 1.08731 8.938727 -3.656393 3.47986 -4.1572413 0.5236905 -3.0692685 3.1855307 6.461484	Arcapillin is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 2', 4' and 5 and methoxy groups at positions 5', 6 and 7 respectively. It has a role as a plant metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a trimethoxyflavone and a trihydroxyflavone. It derives from a flavone.
5280778	4.5071363 7.725695 1.0878917 -6.112214 -1.558799 -7.556216 -4.9144583 2.4739475 -9.089642 7.002818 11.5108 -7.841367 4.5802565 3.163461 2.2045958 -4.532775 5.015848 5.188897 -12.465456 3.9842725 -2.7469037 -3.2329767 -0.7126219 -10.031843 -5.2964916 5.723736 3.8001034 12.844077 -6.1258535 -6.489672 -1.6604779 -4.7345386 -3.2636023 5.7429852 12.468862 8.060197 -0.73709893 8.4858 -0.06719866 5.9967723 1.1016324 -7.800189 -0.95554554 -1.1861337 -8.810473 2.8858838 -0.84429914 1.408724 -2.728132 3.1978552 7.193648 5.5785933 5.774683 6.080183 2.0087695 -4.7740226 -1.7315791 0.9285457 1.7201731 -4.916408 0.562736 -9.473206 -0.7354711 11.432313 2.6910985 0.17616248 2.0096173 0.1605391 5.4242973 -9.465879 5.673925 -1.006928 -5.8189845 2.4157045 -1.363848 2.1836278 -5.3732085 8.383052 3.1170635 3.89925 -4.552185 -0.51743394 1.826509 10.932116 2.1254423 -1.8389565 -2.5400243 0.1583001 10.09111 -6.605894 2.890821 3.4245408 7.629385 -2.0163324 -1.7004834 0.07498154 -0.8678156 -0.11853419 1.2147001 3.3063595 4.1253843 1.3848053 -6.0498576 -2.3469632 -6.7904673 6.586246 -2.27343 1.0732052 4.3634105 8.069259 -6.1046786 0.6814493 -11.226712 -4.896296 -1.414534 1.5837265 -6.7638164 6.939608 5.925467 9.762157 13.4782295 0.8894563 2.2455575 1.0019344 8.057021 -18.040451 9.060627 12.157856 -5.147147 8.663944 9.61619 -6.496685 -4.3456707 2.5169766 7.8384004 -5.4654207 2.3618987 1.322228 12.739659 3.6141162 -3.941423 0.7497255 4.1422863 5.4637637 9.33056 -14.784788 -4.8854194 8.640636 -6.7425656 -0.73527795 -0.85011953 -1.98195 -9.578572 2.8512547 -1.4078641 1.4084249 0.32253763 9.49669 14.362138 -2.0409217 -11.219642 6.48422 -0.9325022 -5.542141 8.202231 0.44299036 4.19155 10.213362 -3.8255591 5.320237 0.4040743 9.094107 -1.5097616 3.6800518 -1.9820073 2.7992578 13.897418 4.0651712 -7.5986896 -6.3236294 2.2360213 1.810775 -7.0850987 -0.40014568 7.3601484 4.0234466 -5.5068336 -1.9062021 4.526362 7.113097 3.823272 11.638717 1.6229807 -3.3813303 2.5912664 6.4443274 7.3816605 4.0616984 6.86902 1.7209134 -0.7819858 2.0723186 2.3782082 0.43924016 3.998104 -5.0046215 1.095119 -5.1106577 3.693724 -2.2620034 -2.964855 2.8858123 6.128394 -9.706157 4.3260994 -3.8473792 -0.3103333 -6.803405 6.8064704 -4.06995 -3.4568264 9.343804 -5.3825645 4.6280894 -15.548535 4.0869503 -8.225556 0.48988214 -4.5574613 6.132534 5.2662444 2.1485152 -0.88368183 -5.3537884 3.0729916 -1.0388391 9.133571 -3.6304932 -8.324362 -7.4023776 -2.9507997 -1.5299915 1.2914722 -3.1097767 0.16401356 4.7659993 -2.177143 -0.9721445 -4.5965066 9.614708 8.689977 2.029991 -1.4910176 2.086726 3.6747115 -5.191545 9.758863 -1.9178407 -8.857034 -4.8308578 4.7497325 -6.2639713 -3.2088523 -3.5483425 3.1059585 2.931182 8.422623 -3.8586082 8.244047 -3.1381886 -5.5325274 -2.0706127 1.0462663 2.8911088 -0.68463176 12.070372 -1.0553771 2.0950787 6.3911304 -5.164835 -7.8821473 5.9851685 -3.7356064 1.4610567 7.9139295 6.522126 0.91657984 -3.450498 8.006753 6.403327 5.9736795 1.8757683 5.3265567 -1.4377382 2.4625127 -2.380243 1.9346085 1.5841895 3.5862885 2.696961	5(S)-HPETE is an icosatetraenoic acid in which the double bonds are located at the 6-7, 8-9, 11-12, and 14-15 positions and have E, Z, Z, and Z geometry, respectively, and in which the pro-S hydrogen is substituted by a hydroperoxy group. It has a role as a mouse metabolite. It derives from an icosa-6,8,11,14-tetraenoic acid. It is a conjugate acid of a 5(S)-HPETE(1-).
49791960	-2.2564716 6.9285507 5.517452 -2.8436651 -0.09869228 -19.949675 1.2907296 0.41414568 9.380801 4.796067 2.8146732 -5.69117 -8.105227 3.1101482 2.9337332 -3.474257 2.0202918 -7.3336816 -21.100998 9.732759 -8.2356 -15.37126 -11.950175 -6.826028 -7.9112144 3.091573 3.5177925 5.381325 1.0137411 -7.3865485 1.5570481 -4.7903037 2.0572739 8.733437 15.667043 1.5822724 -4.5615163 10.191008 3.1977892 2.8418908 -10.427502 0.86207783 -1.7958856 0.9039484 -3.846772 1.224176 -0.23812802 6.8947325 -2.4339406 19.5677 9.740148 -2.4119508 9.920374 2.4603467 14.532058 -0.33515117 -1.6457251 8.055131 -3.990388 -1.9490426 3.867399 -7.007086 2.0726197 5.290024 -6.7234287 1.3250096 5.248816 2.1657631 0.4803757 -6.3711514 1.1951848 5.5340486 -10.408254 2.6033943 -2.3457124 -5.561655 -16.275087 9.14952 -1.5159969 4.2613974 -9.774345 -8.194013 -5.0213113 3.3600545 6.0946765 -3.7252758 8.658848 5.1153526 6.888764 -1.4640553 -1.4386488 0.6306427 -0.72059166 3.4462812 -3.805451 -2.9529245 7.974976 2.3133667 -1.2562476 -3.1298916 9.479949 -0.15944427 -12.933527 -1.9198573 6.214233 2.3350086 -1.3984445 0.027020887 1.1770484 5.424985 -6.909989 3.2493489 1.8140093 -1.1799383 14.684245 -8.29011 -3.296712 4.6055794 10.659284 7.370788 10.240466 2.4322026 -11.876222 -4.0403943 6.1311345 -18.535652 16.257912 10.139129 -10.136988 7.0145183 2.0912938 4.1305733 -12.628361 14.970146 18.961096 4.4352508 4.7301903 -3.5982442 17.487497 10.926926 -7.456127 -0.67788625 4.189992 6.7560673 22.135847 -9.379073 -5.730008 16.3136 -11.334086 2.4150255 7.59931 4.941984 -10.667623 2.7745519 1.0689559 5.107679 17.691912 10.019852 18.65095 -3.5317578 -18.370241 1.6376294 -7.7159405 -3.2784128 6.338013 -5.3319836 25.70934 7.2827907 -11.746176 2.5126376 7.2061167 11.124827 7.409272 -3.4840205 -2.1253123 -0.74867445 15.04801 12.545414 -3.6647842 -5.906125 -6.555031 2.5928023 -10.005132 1.0685403 1.7955687 -3.4728417 1.076513 -6.1841393 4.1656165 1.0730811 8.338753 8.195538 2.093698 4.539413 -2.1364398 6.9762444 1.5987346 2.1191363 2.8584392 1.8845944 -2.3690653 -1.2039827 5.2532463 13.179071 3.893023 -1.5518547 -0.6891126 0.7895193 0.04072036 8.118001 0.9247236 -3.1794338 -6.791038 -3.768947 -3.6668854 7.8024 -4.1014276 -0.38596967 5.9154654 -4.688737 -1.2850506 1.6202763 -2.013104 8.828255 -6.785849 -8.35747 -9.009522 2.7626963 1.4285542 6.4853477 -0.80696154 4.0756106 0.27343294 -0.09772064 0.16630541 0.43100575 10.941589 -0.9205033 -12.185347 -4.630856 -0.29054803 -0.73765594 -0.81364113 -3.9781153 8.401507 0.5893618 0.0028112158 -4.550031 -3.9864776 0.19432715 4.8007216 4.0518517 -4.8563805 6.108536 4.982231 6.8196793 1.7726672 -15.973111 -3.993746 2.6307893 -4.6872473 -6.846992 3.3741913 -1.9417025 2.6463223 -3.1387568 7.3195167 5.3016315 12.001926 -3.2263093 -0.3651426 1.5994315 2.6222503 2.9680305 15.775863 12.534448 -0.46079728 -6.125717 5.2394247 4.8489523 -0.42036247 -2.6245415 0.08544147 -0.4542926 11.453144 -7.7683873 -5.075044 -2.5571537 11.804936 2.9208167 9.228058 -4.398185 16.72279 -3.4443364 4.1759753 -14.723158 -3.338301 -3.1521165 9.980553 4.357989	O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine zwitterion is zwitterionic form of O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of an O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine.
70495450	-1.4484068 9.162086 -5.860295 -3.8047626 2.5659199 -7.693297 -13.60986 1.9989486 -1.7626164 0.05343327 7.569748 -7.6078825 -1.0780666 10.968925 1.8021581 -2.2013233 6.492033 0.60812163 -16.468216 6.798726 -6.848679 -3.914161 1.186014 -7.4973536 -2.6135323 -2.3344932 -1.4806634 8.842787 1.0935667 -3.6445944 -0.6511798 -1.2888975 7.332906 7.9860497 0.7965295 6.8107905 5.556181 1.708932 1.7538946 -3.3209956 -3.6824708 2.5901625 1.0755422 -10.249981 -3.6842513 -6.3629518 8.100639 -7.982273 0.8652179 3.6349435 7.6487646 1.398259 6.253709 6.389325 -2.0049531 2.9977143 -3.5054822 -8.488312 -8.018755 -2.6916232 0.12618648 0.6485014 -1.0617068 4.0304093 -1.7990987 1.8426532 2.1135576 4.0755105 -0.7671984 8.29142 0.71326137 4.879318 -3.9633627 -1.1365047 -3.8740416 -2.0514784 -2.9606266 10.484864 12.983867 11.019958 2.2979097 -6.5634456 -0.36311886 -0.8075991 -0.9160214 -2.6239986 -0.06502041 0.4947978 14.188962 -3.4123323 -5.23262 -9.086266 1.5069029 0.9832768 -0.031206235 3.4140563 0.980522 -0.3077234 -6.7179074 2.1997106 2.6215703 -7.0727572 -8.013466 -5.045558 2.612601 3.6849096 2.998486 -3.2433465 0.93181145 2.268862 -4.133966 -4.4793396 -6.0173917 -4.4026113 7.590601 -6.085054 3.4457798 3.2178764 0.76786655 5.733819 5.9776278 -6.8883233 -9.385276 -2.0901241 8.627715 -6.765679 10.430099 5.604061 -0.9518728 2.8346581 8.75229 -0.7011222 -13.148401 7.6757865 13.524485 6.3929653 -2.1287136 -4.2169867 4.190149 7.4383216 -1.6462755 -0.82301056 -3.065448 4.306914 10.669347 -13.773999 -4.9311056 5.012431 -10.330288 1.6022599 10.840233 -5.474525 -14.1452265 3.2760172 -3.1989553 0.47274914 11.327657 2.3090186 -0.45121324 -10.579777 -2.8848073 -2.0622697 -6.40011 -3.9852774 5.914458 -7.3555746 17.790693 4.824515 -4.749275 -2.6203399 -0.85418534 -2.0545793 13.076508 -2.6462917 6.5440345 -7.3884673 6.5888324 -2.7273657 -5.298427 0.5749716 9.760817 -0.047746964 -5.8559647 -5.767822 8.945926 0.5906371 -10.167468 5.9473004 0.85637754 0.9674469 11.199616 -0.4482996 -0.57867604 -4.341197 -6.7415824 -4.942032 3.060618 -4.972095 -1.8020821 -0.44711554 2.1344416 -10.796916 2.3770235 3.6707954 -0.19351418 2.6110516 -1.4605515 -2.3232856 9.731675 2.5085044 -6.522646 12.208872 6.1241403 4.193687 8.189556 2.6609795 -4.084907 3.526789 -3.8320084 -1.1192229 5.9950037 -14.612244 -9.570862 -0.6595603 -9.729543 -0.8939845 9.612787 -8.48071 4.5195312 -5.9263344 5.198629 14.066886 2.5371816 -4.0156345 -2.130674 4.052553 0.8098765 1.087011 1.9420508 2.3722975 0.291504 -7.805392 -4.9198437 5.280988 -0.8712444 -4.306135 8.631042 2.8260114 -5.4553638 0.88064444 1.7401685 6.4337497 6.8610272 -3.8421881 -7.164731 -1.0485158 5.992895 -7.485769 5.338439 -8.999132 -2.4429917 -3.2798479 -5.8501644 6.579381 -7.6779838 -3.209962 -3.4176695 2.3087845 0.036932193 4.8758154 5.4082036 -1.6694846 5.160872 11.139367 15.990935 -6.3196225 4.3758116 5.078317 -1.1170552 -0.065904066 -11.165947 -8.082249 -6.9318833 9.298099 3.7250586 -1.4322293 6.3771095 -2.9662266 2.379512 -4.2731414 3.162067 3.6138282 8.296754 -5.10145 5.5324645 -6.283748 3.8186862 5.5404243 -1.0919698 6.400301	Florpyrauxifen-benzyl is a benzyl ester resulting from the formal condensation of the carboxy group of florpyrauxifen with the hydroxy group of benzyl alcohol. An auxin herbicide developed by Dow AgroSciences. It has a role as a herbicide and a synthetic auxin. It is a benzyl ester, an aromatic ether, a biaryl, a member of monochlorobenzenes, a member of monofluorobenzenes and an aminopyridine. It derives from a florpyrauxifen.
42639817	6.2715764 17.904356 10.295809 -4.4894824 -9.561445 -41.455124 -1.4446176 -0.8404279 26.986034 19.65013 9.262145 -18.449629 -18.913713 26.691545 13.058817 -3.6358109 33.03032 -16.74418 -53.958546 26.409441 -14.032014 -42.454224 -26.8161 -10.215974 -29.750212 8.07372 4.168514 30.975178 -0.13877904 -21.718855 4.1682887 -0.4548204 3.3569846 26.149715 44.344604 0.40408075 -8.67506 27.946386 -2.3327985 5.1613216 -30.241095 14.352587 17.768604 -3.4140303 -10.546156 -0.9285841 0.56168586 10.848353 -6.9425416 40.544056 22.511776 -13.069189 22.713207 2.6095972 29.857681 17.498291 -6.772441 26.348404 -7.8537292 -4.748422 19.486443 -26.62461 -3.7147038 31.33801 -17.542618 -6.5848618 9.761625 12.019813 2.4082818 -18.241362 -6.718503 10.59106 -28.592371 8.557416 8.398022 -15.204924 -29.377756 35.43263 2.1976736 12.725197 -18.543453 -15.604758 -9.300875 17.335848 13.520163 -11.026442 18.97565 1.3396668 26.391817 -9.94779 4.4026694 -3.3328173 -5.3271914 10.518246 -2.925197 -0.020868212 16.86841 10.9409 -8.691119 -10.910525 17.09026 -13.868282 -29.617678 1.1428635 19.20946 15.453842 -10.002066 -10.457001 -0.18938148 21.745955 -22.256445 17.816254 9.431563 -7.593601 33.429367 -20.95823 -8.020455 6.1162996 26.795609 24.122871 21.083689 10.186011 -25.834724 -11.488959 21.032705 -50.137085 38.48338 19.359493 -24.960634 27.858774 2.1896439 7.3530946 -33.633076 29.150448 51.54483 16.25289 13.830162 -0.3307264 41.74186 32.92377 -25.21073 0.874515 8.927319 13.0631695 44.14772 -26.457834 -25.56773 33.395428 -26.092651 5.5228763 9.778992 1.5746988 -27.926357 10.806498 6.258394 13.273271 36.088543 25.682957 47.56443 -13.480416 -39.60282 6.393278 -21.044582 -7.473565 -9.476117 -3.429873 66.13776 19.17177 -28.291567 -4.1480303 19.54434 30.408478 14.0858965 -0.81578845 -7.576189 -1.0877244 23.323128 32.428528 -9.433854 1.1982716 -20.88259 6.3896337 -30.552546 0.75221276 11.244085 -6.251496 -5.907994 -9.935448 6.9596944 0.44472933 25.959154 17.8516 11.486759 1.0807723 10.100736 16.342043 16.71615 0.20283496 5.7918553 8.256042 0.6476077 1.4325373 17.275917 35.222458 12.511162 2.8935978 6.1712503 0.6720627 6.0028934 24.605757 7.796923 -4.761244 -23.77992 -17.287859 -2.249094 16.92131 -7.219146 -2.8922145 15.713714 -5.768281 3.443876 -8.908849 -9.488794 16.548643 -10.247296 -30.89328 -21.759588 11.790332 12.380429 16.145315 4.672902 7.797199 8.645346 -3.5085032 -2.5314164 8.0749445 28.280462 -1.4290671 -29.322615 -26.0866 -12.927721 -2.008463 -10.989821 0.79871416 6.8549395 -0.58848685 -0.07246345 -3.484965 -11.836389 -11.911584 9.602851 10.385084 -16.305056 9.978712 12.426203 28.222048 6.0167103 -31.780533 -8.300939 6.292265 -23.909344 -7.893286 -2.0934205 -2.9679294 -0.7200755 -15.374108 17.310509 4.683892 22.720509 -8.714259 2.026729 1.0503993 -0.80569047 19.408989 36.52736 24.30786 -9.528613 -9.7624235 6.0579686 0.5268892 -16.174616 -9.926085 -1.5847983 -1.7823876 15.240268 -22.532444 -23.431055 -10.348108 34.33366 12.831616 20.289469 -12.74586 52.02571 3.027148 0.21593235 -42.972034 -0.8372384 -9.755456 21.477472 18.896904	Dianversicoside A is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a hydroxy monocarboxylic acid and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane.
122391314	4.506936 9.134894 1.1562029 -5.583948 -3.0998497 -7.7712665 -5.9495745 0.8826117 -10.586108 8.333728 13.637393 -6.9292645 5.3580127 4.8081903 3.5855641 -4.2474523 6.4652944 5.891782 -13.790473 5.0905952 -1.9550126 -2.647436 -0.4656788 -8.770283 -6.6895857 5.763748 4.207982 13.900379 -5.6319757 -6.484129 -1.6584324 -5.3057165 -4.305419 5.2691994 14.348073 8.342539 0.17783016 7.5180044 0.44311824 5.608346 1.9477288 -7.515665 -1.4092462 -0.91146827 -8.427937 3.146326 -0.23806125 1.1891723 -3.375243 2.9441411 7.9635086 6.1795573 6.2738957 6.0028176 1.8982393 -4.3710275 -3.1259956 1.8984225 1.4276676 -5.454139 0.99087 -8.978097 -1.7459441 11.021331 2.1688263 -0.33919188 3.108467 0.9122974 5.9186788 -11.494781 6.699676 -0.7666735 -5.39025 1.2568431 -0.5868771 2.8119278 -6.0848556 9.011001 3.7820027 3.8505387 -3.452034 0.44275928 2.3223014 11.64168 2.4321833 -1.4815868 -3.7210355 -1.1489732 10.05665 -7.5280004 3.242283 2.6358228 8.621763 -2.439266 -2.714937 0.5184593 -1.2902349 0.7051454 0.17109652 2.6372697 4.2933483 -0.023030505 -6.2907705 -2.0927274 -6.5927544 6.3359723 -2.710785 0.9772227 4.795971 7.594337 -6.0620327 -0.4519351 -12.312005 -6.0933886 -1.7251703 2.6960013 -8.532074 7.763716 5.764043 9.601869 13.725542 -0.20017093 4.3676863 1.798602 10.147079 -19.541965 10.022623 13.239796 -6.467781 10.103052 9.368263 -6.8521338 -4.538212 1.9599091 8.332781 -5.955216 2.7157338 0.73813665 12.343381 4.71863 -2.9930594 0.3939772 4.8123856 5.6145663 9.161971 -14.959893 -4.464537 8.655195 -7.160009 -1.9306744 -1.7227433 -2.8051286 -10.822267 2.800908 -0.8193208 1.0884917 -1.2364695 9.61005 14.564015 -2.8636959 -11.245053 7.6606793 0.017344773 -5.119349 8.871036 0.9145957 3.157929 10.662103 -3.2128356 4.9412723 -0.69165546 8.906286 -1.203239 4.179895 -1.5186204 3.5045795 13.782618 3.6364367 -5.937455 -4.0811787 1.8918988 2.533009 -7.2552724 -1.081807 7.257702 3.1874192 -6.266106 -2.4069927 4.3242936 6.787805 3.718473 11.172049 2.794643 -3.8435726 3.8056753 7.6347017 8.700072 3.2932267 7.0919933 2.155879 1.110221 2.7536812 2.2345068 -0.73723334 4.7730002 -4.638027 1.0926168 -6.9733725 4.4691296 -3.6957922 -2.405833 3.7785563 7.325165 -9.6198635 5.2250752 -4.0131545 1.5512269 -7.8718395 6.271982 -4.0636835 -3.194692 10.016226 -5.41368 4.419088 -15.19246 4.6346154 -9.11989 0.019237276 -4.431747 6.049241 6.590635 2.1176474 0.42385367 -5.6849146 3.7881193 -1.1690023 8.87343 -4.5746875 -9.315699 -9.433874 -3.5264387 -1.5678439 1.1446784 -3.7576704 -0.7160298 5.405129 -3.546009 -0.5218464 -4.5543466 10.947428 9.453817 3.026851 -1.5010225 2.1377292 4.4884315 -5.9136047 10.611867 -0.62905514 -9.846052 -5.396937 5.4403014 -6.1938434 -4.3022866 -3.8776512 1.9500172 3.0885499 10.131998 -3.254561 8.580179 -3.1965175 -6.047902 -1.6326617 0.35203838 2.7296095 -1.3523885 13.020338 -0.429161 3.3352187 6.9313297 -5.592818 -8.23231 8.063726 -3.7778833 2.8895037 7.76143 7.566935 0.57105285 -3.8574653 8.49642 7.2222757 5.0317903 1.5268126 4.9251475 -1.8234566 2.7396028 -0.26204884 1.0943965 2.2639005 2.9511206 1.7166456	(5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid is a hydroperoxy fatty acid that is (5Z,9E,11Z,14Z,17Z)-icosapentaenoic acid in which the hydroperoxy group is located at position 8. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoate.
72685	-0.7504188 5.9175963 -8.13312 -6.6209297 -2.551188 -6.977831 -7.834454 5.785647 -0.1586447 2.8179648 12.612567 -15.375229 4.5962496 22.14925 12.660505 -2.8216105 11.86274 -1.5745242 -21.232584 7.309576 -4.4796786 -12.2954235 0.3694898 -8.059889 2.4380634 -0.5691471 -0.21878618 13.375695 -5.7787075 -8.270204 -1.3405576 -1.2745152 7.139704 10.403465 1.0527829 10.411525 0.11982103 4.3398924 2.5226932 -2.3268332 -0.885677 1.62955 1.5606805 -14.580426 2.7135122 -1.8438033 13.4890375 -6.70027 3.6300128 13.643476 9.458239 -2.4660943 4.137683 9.296979 -1.3477477 3.6573422 -8.648819 -7.4467673 -3.997862 -2.1308503 -2.0105615 -3.6485922 -2.4249358 0.31780332 -3.5579367 -0.77624226 1.6094346 8.490389 -4.523246 5.3626194 8.80923 0.39166903 -4.7554345 -2.1024396 -4.843844 -6.9241047 -9.749285 14.655809 16.512947 13.938216 1.858013 -7.199086 0.8701499 4.9240613 0.77108973 -1.9075327 0.2989272 -4.838617 15.792846 -7.9353514 -4.1920085 -6.758946 -0.91069156 -0.032600526 2.244762 6.299173 5.1130366 2.6039395 -8.802648 2.596247 -1.1116312 -16.409388 -14.171773 -2.056794 9.660418 0.17843392 0.97217387 -8.318762 3.7355962 -2.4866714 -10.020202 0.47467217 -4.3036036 -2.8441455 9.498507 -6.6122684 2.956093 -4.344656 2.073127 12.818095 6.902263 -0.9764436 -7.8647976 -6.732097 11.958621 -11.796392 9.863472 6.524054 -6.0684958 5.571116 6.6771207 1.2926311 -13.058198 -2.2027516 15.748658 6.486105 -1.8012173 -4.0118136 9.708498 16.196447 -6.5479 -4.864584 -6.6769104 7.145753 15.623229 -11.485902 -5.392231 2.952774 -10.971695 -0.06350305 11.25923 -5.3512726 -24.97413 4.594531 -5.660747 1.3075641 10.235741 4.343419 -3.3329258 -13.21909 -2.4674592 1.1879604 -5.7374635 -5.302448 13.514764 -5.9253097 14.237927 8.54256 -3.4089441 -7.2053704 -2.1188905 2.3112564 10.707879 -4.375478 2.757256 -3.3263242 7.1856265 3.5748882 -4.638626 6.5334296 8.107965 -1.9143043 -12.666664 -5.4081635 4.1424713 -3.0643456 -12.478458 8.0400505 -1.5537645 4.2337046 9.84632 1.2987545 0.49946558 -0.60753775 -11.022757 -2.9104338 3.2448976 -6.9574103 -1.3430612 -5.113242 1.9194701 -14.276256 3.2788534 4.3294578 -5.404579 0.2109434 -1.5805914 -7.3691325 8.811083 4.2268577 -3.506272 15.576856 2.2863796 1.6961062 6.944937 -0.5512523 -1.9220415 9.38014 -1.582184 -4.824391 3.029863 -13.065715 -8.505585 -2.475997 -11.169249 -3.2884665 14.75113 -7.821992 2.6838946 -11.67689 6.6659093 17.178064 4.642339 -7.3387995 -4.7310796 0.17374854 -3.7521455 2.5767775 2.485129 -4.9599543 2.4010813 -9.542307 -8.779864 0.5303544 0.14292376 -4.363816 7.248976 -0.4351778 -4.6611185 3.620382 1.7204115 10.623016 6.1771646 1.1640553 -5.932023 -1.9106989 5.189534 -6.315313 2.9327707 -11.857266 0.5492133 -8.07091 -9.233508 8.834496 -14.281649 2.2476938 1.4376795 1.4475703 -1.1362973 8.274533 4.551444 -1.9585543 0.10576351 16.68009 11.153255 -8.487548 7.8410797 12.538671 5.848052 -2.4802318 -14.504286 -10.505608 -7.3720202 9.925657 10.921364 -8.761408 2.5163069 3.3475738 11.280668 1.679451 0.0117673725 1.1555288 11.527201 -4.1836176 1.9839041 -9.009923 6.0069366 -0.83498275 -0.111422375 4.3817296	Pacein is a member of the class of benzofurans that is dibenzo[b,d]furan-3,7-dione bearing two methyl substituents at positions 1 and 9 as well as two 2,4-dihydroxy-6-methylanilino substituents at positions 2 and 8. It is a member of dibenzofurans, a polyphenol, a member of resorcinols, a secondary amino compound and a member of quinomethanes.
448580	-1.3398721 1.472061 0.27529562 -2.7315114 0.2778144 -4.648204 -0.032505304 0.59432554 -1.4667376 1.6674129 1.8616693 -3.412698 0.29266292 -0.23655975 0.5482863 -1.1855408 0.4875134 -2.1868658 -4.0958767 2.4130526 -3.0530517 -3.4681232 -2.5728958 -4.5619698 -1.5586207 1.7477818 2.0799413 3.528881 -1.8120911 -4.4598784 -0.6719154 -1.7918278 0.47733188 4.5387387 2.540384 2.6609733 -2.5746984 3.0797648 1.3464814 4.176077 -0.047061726 0.17757212 0.15619522 1.0394784 -4.07036 -0.41643804 0.4776815 1.4222199 -0.83721066 3.6415176 2.6845632 -0.13316995 1.3520005 3.090458 4.419784 -0.7961581 1.5852816 1.7089928 -0.053710237 -1.4262608 -0.5249082 -2.9773192 3.0976958 4.317652 -3.6937947 2.040026 1.6291277 1.2075964 -0.6584315 0.45488432 1.0575646 2.0452225 -4.2345037 0.116312265 -1.9516792 -0.771398 -3.5191736 -0.97552496 0.016279034 0.9615746 -4.697186 -1.0631168 -1.5674781 3.5265424 2.381697 -2.774998 -1.1488872 1.4278368 2.1181011 0.60360414 -0.8153467 1.6589699 0.53139794 3.4164991 -0.60515016 -0.1264364 0.5036235 -1.2533332 -0.770369 0.57824844 1.0605145 1.7003918 -1.3818743 -1.287435 -0.8779876 -0.9862164 -1.9869998 0.74230933 -0.39196002 4.180672 -2.6845746 -1.4458306 -3.6718855 0.21387938 -0.6928609 -2.6535654 0.83291817 2.8673959 2.2479424 3.395826 0.7066177 1.8047992 -0.83937114 -1.0632954 1.8879594 -3.1229002 6.0678344 4.1786737 -1.8300338 1.6777904 3.6459346 1.6220952 -4.02248 5.0239973 2.080018 -0.46807182 -1.4722399 0.24407329 7.4919786 1.5205451 -0.9728997 -1.015778 0.6176243 4.206065 5.5302653 -4.8502436 -1.2522331 3.1547828 -3.3220208 0.53106177 -0.6090528 -0.09574093 -3.1377134 2.067711 0.08130629 -1.0680177 2.2681458 2.1659 4.9022818 -1.8832186 -6.419449 0.8593732 -1.7160059 -3.4542034 0.7296666 -2.4081619 4.3459816 3.8167677 -3.8407269 0.94357264 -0.15816692 2.952067 0.77086043 1.4938908 -0.13657658 -2.1033607 7.1214066 5.6788645 -4.512637 -5.738058 2.538151 -1.4497399 -2.34006 1.9985156 2.7608066 2.1338162 -2.861243 -0.63178605 2.1673067 2.5372772 3.894827 3.0736887 1.3353668 -2.707367 -1.0028597 0.79126936 0.84971404 1.0963299 2.1714203 -1.0376139 -2.8983672 -1.5751569 0.6189737 3.191197 -1.9074131 -1.1924815 2.5071592 1.0079616 2.089979 1.4150835 -0.7426656 0.18073206 0.47271395 -1.2071681 2.7391205 2.2724662 -3.903088 -0.40491983 2.5526617 0.27356717 -0.46855783 2.8121316 -2.823766 2.2016525 -5.593906 0.7868606 -1.2382345 1.9256637 -2.7377918 2.6397672 0.65833545 1.3363423 -4.1598063 -1.7888628 1.0556763 1.5186874 1.7811147 -0.14458005 -1.3663927 0.25539 1.975439 1.6284727 0.9897791 -1.3577013 0.54948545 -2.266275 1.4774756 -1.5623528 -2.7376237 0.6878787 3.4100573 0.97345424 -0.33468944 1.9645423 -1.1629844 -0.50168055 3.9584718 -2.8049695 0.05161649 -0.29972473 1.4200231 -3.0072863 -2.606957 -1.8870802 0.53507805 1.1655611 3.080713 1.2208537 4.519792 -1.9614193 -0.84311116 -0.8420445 3.1872692 4.338109 3.4803605 -0.2991036 -0.7707946 -0.40553182 -0.3420773 -1.5132575 -3.227585 0.19150966 0.26479894 1.5072113 3.4329233 -0.13806245 0.71756303 0.5583015 2.4759612 0.4469636 6.4615946 -0.71570784 2.9479117 -2.3151333 -0.95137846 -3.9397166 -0.18635508 0.055009246 3.3387947 0.5608825	N-acetyl-L-methionine is an L-methionine derivative that is L-methionine in which one of the amine hydrogens is substituted by an acetyl group. It has a role as a nutraceutical. It is a N-acetyl-L-amino acid, a L-methionine derivative and a N-acetylmethionine. It is a conjugate acid of a N-acetyl-L-methionine(1-). It is an enantiomer of a N-acetyl-D-methionine.
192963	-1.7313108 4.423782 -1.5976216 -0.88563097 0.798787 -3.558571 -4.2548213 3.4382474 1.3553754 0.9316976 2.398519 -5.1654873 0.23670706 6.5802917 2.0235412 -0.39037222 1.1413068 1.5694963 -6.8588324 2.6032665 -4.1311097 -0.30703673 -3.977339 -2.021605 -1.9659773 -0.51728654 -1.3839612 2.6293218 -0.712888 -2.6714578 1.0195615 0.32264882 2.3244965 1.5263485 3.2584841 1.1169617 1.7341868 1.0755686 1.5738498 -1.1201578 -0.32961094 -0.43211538 -1.1636474 -0.8738885 -2.604538 -0.22660021 2.8608656 -0.5489829 0.75006855 0.002296418 3.1004515 -0.97475475 2.069037 2.9272838 0.1608428 -1.6492587 -0.7382465 -3.3515692 -2.908784 -2.3023512 -1.2160923 -0.6035819 1.3992069 0.76998764 -2.6003904 -0.27314904 -0.9320958 1.2854149 -0.6360401 2.4652972 -0.36619246 0.41654006 -2.0228932 -1.7920984 -1.2487578 0.5615353 -2.1658392 1.9611124 3.1137273 3.59478 0.5544633 -1.4187328 2.587305 3.350103 -1.7141502 0.51427066 3.1736696 0.07689455 2.460588 -4.086538 -1.9405969 -1.7313458 0.8048309 -1.1017827 -1.2931827 1.4080292 -0.064284295 -0.05486787 -2.0224252 -0.60310227 -2.0085864 -0.82738066 -3.3288548 0.056925774 3.569831 -1.894907 2.7247417 -0.3023001 -0.758159 3.2236047 -1.0260029 -1.9938066 -1.3593814 -1.909804 4.2427297 -2.4060335 1.9738563 0.8348018 4.6394815 3.331691 2.313298 -1.1608275 -6.2429776 0.13033709 3.564365 -1.4210596 6.395273 1.7082337 1.1376865 3.0443375 2.6301928 0.7359519 -4.9040837 2.1416469 7.2573752 1.216808 1.4015855 -2.2606335 4.42662 6.394528 0.4691829 -1.5176117 1.6323543 4.680045 4.1579146 -1.9876298 -1.5131366 3.732339 -5.2301865 0.101518914 3.4996579 0.8506736 -8.391975 -0.19421364 -1.0449665 -1.8335061 4.3966146 1.3069522 2.1171412 -3.9794092 0.40930435 0.7358323 -5.3979926 -1.6020665 1.7215016 -5.745288 5.656535 1.0198277 -0.24019381 -1.2017365 -1.5281711 -2.4784205 4.6713586 -3.1805634 2.4634497 -1.2297115 -0.72837514 -0.88208234 1.4672812 1.9814963 2.497309 -1.59601 0.4368918 -1.8356922 4.6963754 -3.0393972 -2.01439 1.8905582 -1.0851709 -2.046959 7.1472154 -0.23478599 -0.4193789 -1.5213536 -2.6620436 0.42198402 -0.8391595 -3.4867568 -0.74328196 -1.4418906 3.2682493 -3.9932787 2.015722 1.3735025 -0.79002345 3.1579075 2.1172776 -3.2626884 4.4330645 2.725132 1.6153274 4.413429 2.841471 4.764778 3.1015384 2.992269 1.0236856 3.0533018 -2.030247 -0.82123935 0.912198 -8.058498 -2.311296 -1.3163786 -3.6420758 -1.7907023 2.1283777 -4.0022955 1.495304 -3.8281689 -2.1210709 2.490289 0.43382052 -0.84050393 0.1828085 -0.040686302 0.84007275 0.46222508 2.1097426 -0.46485707 0.5676315 -5.009985 -3.9600585 -0.50004613 1.4928333 -0.87427276 1.6451244 0.445103 -1.3762299 -0.44593585 4.2425804 2.374335 2.6035843 0.09915805 -2.3822985 1.0820236 1.202362 -5.914535 0.10219814 -2.3262217 -1.4749019 -1.656684 -3.0003102 2.7445521 -3.3861735 0.033536404 -0.16870266 1.2434368 -0.011383802 1.177664 1.3975772 1.0199314 0.57793474 2.7709975 5.355336 -2.546633 3.153096 -0.056369573 -1.5783582 -1.6915731 -0.7523873 -2.3622968 -1.9160675 1.4188658 1.6157434 -3.3669972 -0.5779607 -0.8187291 0.71082443 -2.2162855 1.413391 0.19298181 2.801023 -2.7235363 0.13528103 -1.5123143 -0.00026604533 1.0290463 0.30473965 0.20792611	Hypoxanthine 3-N-oxide is an oxopurine that is 3,9-dihydro-6H-purine which is substituted by an oxo group at position 6 and in which the hydrogen attached to the nitrogen at position 3 is replaced by a hydroxy group. It is a major component of Schreckstoff, an alarm pheromone found in fish. It has a role as an alarm pheromone and a metabolite. It is a member of hydroxylamines, an oxopurine and a member of purine N-oxides.
10065830	-0.98006254 2.9283576 -4.1842923 -2.6685 -0.47875613 -4.8972425 -5.9779315 4.187244 0.9998608 0.3530728 6.5647626 -9.103113 0.45728993 14.699713 6.3232656 -1.571067 8.477989 0.41833168 -13.888787 3.848182 -2.932433 -8.067833 -2.3394415 -5.090758 0.7680637 -1.2515118 -1.2431486 12.167414 -2.7406657 -2.8764334 1.7998245 -2.2805164 6.3388066 4.149944 2.622674 5.9947653 0.35604247 3.621279 -0.5446964 -3.2282407 -1.2368177 0.8751523 1.1541283 -8.855392 2.2596416 -4.390596 9.49564 -5.2101407 2.261783 7.2227116 6.1920524 -1.6843569 5.8167195 6.897248 -0.78856575 1.5779012 -6.6958613 -5.983296 -4.172335 -1.1981032 -0.40221924 -4.1710997 -3.1407185 3.4675865 -1.1465946 0.0032947958 1.8977902 4.621074 -0.025069594 3.306337 1.639462 -3.6290646 -0.48405504 -0.78790176 -2.0531323 -3.7854717 -6.32939 12.821936 10.175766 7.0420113 0.20769602 -5.155587 2.609672 1.0529032 0.06929486 -1.0147007 1.1158926 -4.5912886 11.301266 -5.461954 -3.6057088 -4.731601 -0.25048092 -2.123475 -0.6238395 2.929755 1.8995452 2.4731832 -4.4707465 -0.052713618 -0.81360185 -10.840208 -9.766077 -4.600091 7.1550775 2.6878104 1.8686856 -4.806458 4.4256268 -2.534889 -4.35668 0.25475135 -4.1546245 -1.4051704 7.8440647 -5.556367 0.6986303 -2.1385574 4.1857786 9.006777 4.4424314 0.8774484 -5.3288813 -2.0896816 8.346194 -9.826765 7.062882 4.981539 -3.7427366 3.9138324 4.0779276 2.1864715 -8.670636 2.4300797 11.814708 5.409484 -0.75359344 -3.8989353 4.6990776 10.7070055 -2.8522034 -2.7946599 -2.9983494 7.035142 8.354895 -7.0280323 -0.6355779 1.218519 -9.408491 -1.2463046 6.9083886 -2.5663607 -16.355219 2.0800276 -3.0857732 0.93718046 7.4560013 1.3025342 0.33540815 -8.698678 -4.9768815 1.4773782 -1.7120004 -6.273975 8.741557 -3.4159522 10.92571 6.3159137 -1.783828 -5.709055 -1.2627656 3.2256274 7.724961 -2.5444422 -0.88325894 -1.360324 4.2303624 2.504182 -4.115313 3.5007231 3.9848244 -1.7466795 -9.102047 -4.102585 3.5453258 -1.6279734 -4.99622 4.047846 1.6694428 2.1196182 6.470155 -1.5195017 -0.24697018 1.1669285 -5.635779 -2.3158147 3.0076575 -2.947893 -1.4262767 -1.6726961 -0.17873886 -8.34518 2.2372828 4.788036 -0.8872217 0.16708012 -0.5478329 -2.6928275 5.6561627 2.4626608 -1.8362699 6.200608 2.1004448 -2.4053106 4.0011806 1.2222791 -0.0683386 4.556296 -2.912137 -3.4952955 2.5432234 -8.946351 -7.8906517 -1.9959917 -5.887034 -2.8106942 9.487581 -4.8655376 2.675367 -6.347365 4.5969934 7.554224 4.0617642 -1.4977163 -2.6632905 0.31904203 -3.0062509 1.7983012 0.4483476 -2.7683175 1.1419363 -8.794923 -7.6718726 0.58446217 2.305848 -1.9895546 5.1202836 1.6575944 -4.8891783 1.1287469 2.514584 6.393841 5.0182047 -0.091404215 -5.749443 -1.4847046 4.9959784 -7.2186604 0.53959626 -8.873769 -0.46614283 -7.197775 -4.012247 5.8799634 -9.250872 1.4506661 -2.285046 1.1437722 -0.052232258 6.601677 3.9314685 -3.220743 1.5198741 9.489892 10.921204 -4.800751 4.52856 6.6292005 0.72604936 -1.0825539 -12.973132 -6.407882 -7.892713 9.045416 6.5761895 -7.175031 2.1334822 -0.0070183575 9.459663 0.67633 1.5301108 1.8123555 9.398728 -2.8444245 2.4560828 -7.4812183 2.3928802 -1.1691928 0.49843022 5.3021293	Methylophiopogonone A is a homoisoflavonoid that is 4H-1-benzopyran-4-one substituted by hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a (2H-1,3-benzodioxol-5-yl)methyl group at position 3 respectively. It has a role as a plant metabolite. It is a homoisoflavonoid and a member of resorcinols.
7047	-1.4187229 3.5718994 -1.2742805 -1.699491 1.5267583 -3.9256544 -5.096827 2.0205712 -3.2016995 2.2214978 2.8801708 -2.659502 0.52754414 3.1535616 2.7836826 -1.1101383 0.33340368 0.953647 -4.566611 2.1574285 -3.0979512 0.38272512 0.15099227 -2.7300534 0.03086488 -0.9038617 -1.7664814 2.9739876 -0.7356081 -2.777975 -0.7284455 -0.4875983 1.4697361 0.82561743 -0.45113236 2.0042849 2.3317351 0.7243131 0.5350736 -0.06020774 -1.606089 2.1098561 1.6404953 -1.1866877 -1.8582157 -1.9019957 4.898814 -2.3445942 -0.8621911 0.9052572 3.7260287 0.1156939 1.8405414 1.0921901 -2.037121 -1.1239016 -1.7501969 -2.820288 -3.5344996 0.2647428 -0.35979164 0.17897916 0.11932067 0.68488836 -1.1199043 0.91731215 -1.8659813 -0.3320793 -1.1006767 1.7383139 -0.853124 1.973244 -0.91221565 0.39972144 -1.0518928 0.4863396 -2.0815892 3.0628731 2.0822983 3.5322278 2.1443784 -0.9983908 2.0007336 -0.31535047 -2.7635636 -0.0835441 1.5781707 -2.2985992 3.2715142 -1.0627998 -1.2985479 -4.8692665 -0.32783413 0.5373446 0.56247497 0.6764229 -1.2524915 0.13988018 -3.8676708 -0.46215582 -3.348579 -1.667344 -1.6992834 -1.5899546 2.0621135 0.44168842 0.5135423 -2.965731 0.88554794 0.46821588 -0.92085695 -2.8414507 -2.7055461 -1.8978822 3.9848578 -2.3890016 2.5119042 1.3720298 0.8393422 2.4387794 0.42357117 -0.9220888 -3.5204928 -0.6574858 5.3121657 -2.8783731 2.4587238 2.7634764 1.1072375 -0.15629351 2.5461688 0.8536036 -3.7232604 0.42932308 3.2274683 2.0519388 -1.733913 -4.189457 -0.81873864 2.7371051 -0.5893122 0.2109715 0.030216096 2.773979 5.2387753 -2.7457123 -0.36843714 0.3430527 -4.072867 1.1082932 6.119313 -3.3179343 -6.8249216 1.0950859 -0.9903748 -0.8733636 0.5721281 -0.6830006 0.62563896 -5.0939465 0.69010437 -0.8932233 -2.877559 -1.0773919 2.644446 -1.699306 5.5124764 1.4768608 -0.77193135 -2.0536954 -0.51215243 -2.8764763 3.8413286 -0.41632718 2.9717216 -2.7585523 1.2340077 -1.6996142 -3.2400112 -0.033360094 4.9096084 -0.08561462 -2.0468247 -0.7439109 3.0269353 0.6552606 -4.2197647 1.6027712 -2.6841128 -0.52564216 5.7489214 -2.323262 -1.1543312 -2.140582 -3.2729445 -1.9363183 1.2967895 -0.3654765 -0.8278689 -1.0611145 1.8187175 -5.7544923 1.081252 1.8984159 0.19356035 1.5337136 0.6604931 -1.392993 4.688083 2.4668036 -0.3906484 4.778771 1.6556815 2.8497524 2.9018543 1.8402934 -1.3849392 1.9845393 -1.2942653 -2.0952747 1.8578349 -6.781917 -3.6770175 -2.9590323 -4.040869 0.9707759 4.298917 -1.668713 1.303628 -2.2368321 0.30292284 5.4902024 1.7195132 -1.4186883 -1.4611423 0.4153568 -1.9315178 0.42345634 1.6383758 -0.68428373 -0.075013496 -3.5262213 -2.4394717 0.013936149 -0.5241717 -1.2779331 2.2260818 -0.11382131 -3.1218007 1.3391753 0.9954901 3.1994865 3.125266 -1.924051 -2.5074039 0.70406926 1.9632324 -2.5709424 -0.4318198 -3.6646278 -1.5616062 -0.7433359 -3.662831 2.959408 -3.5881834 -0.747273 -2.7862 0.46504888 0.11661801 3.3872042 1.2473366 -0.7450271 1.6148723 4.2725687 6.4368315 -2.8575788 2.522126 2.7570798 -0.31512254 -0.5117715 -2.8163846 -4.572495 -2.200894 4.220657 1.2886064 -1.4225906 3.2169712 -1.4805658 1.5957078 -1.4783896 1.1545732 1.5279888 2.5766253 -1.5495396 1.2019007 -1.7218853 0.39672136 0.8105247 -0.04190834 1.7650802	Quinoline is the simplest member of the quinoline class of compounds, comprising a benzene ring ortho fused to C-2 and C-3 of a pyridine ring. It is a mancude organic heterobicyclic parent, a member of quinolines, an azaarene and an ortho-fused heteroarene.
2513	-0.34801936 0.01722217 -0.6402742 0.12528886 -1.5749812 -0.5041906 0.9249611 0.016134862 -0.72267145 1.370969 2.4778118 -1.542087 0.64006317 0.35000682 1.2549057 -1.4350902 0.3284932 -1.0652101 -2.2239661 1.2995727 -1.3827082 -1.5296868 -1.2583302 0.3328076 -1.3215863 0.15876661 -0.71712697 -0.008985338 -0.44741276 -1.8788344 -0.55991054 -0.12521416 0.2403872 2.0614483 1.399679 0.64967674 -0.7923173 0.12143209 1.4865737 0.828561 -0.5959331 0.12275637 -0.59281844 -0.1322327 -0.3862551 1.2864246 1.8190233 -0.9596174 -1.9627614 0.16498955 2.0714343 -0.087061755 0.3906545 1.2271008 1.4495766 1.6945906 -0.26146805 0.37013116 -0.9714259 -0.563846 1.3927855 -0.9770039 0.90174055 0.79776615 -1.2352337 0.90845007 0.7868498 0.7553793 -1.2735002 0.5408173 0.2496909 0.12931262 -2.2336965 -0.027543686 -0.5135836 -0.9552356 -0.51438475 -1.108042 0.7419437 0.70907915 -0.33146027 -0.7674188 -1.3041037 1.8095382 -0.0016357638 -0.8588453 0.3686719 -0.11399567 1.1194688 1.0744112 -0.112589225 -0.712896 -0.43432927 0.74992305 -0.36286867 0.9475979 2.2508898 -0.39438996 -0.25826564 0.061021656 1.2322724 -0.19762588 -0.9106608 0.2930246 0.28956336 -0.61124307 0.17097011 0.5906997 0.39687774 1.0905674 -2.0952275 0.7334677 -0.44859678 -0.47333124 -0.27960512 0.30030608 -0.3950417 -0.9590125 0.47458804 0.9543853 0.37876034 -0.2280007 -0.52420515 -0.6891749 0.500087 -0.61336565 1.173655 0.702573 0.13768317 1.282091 0.30688554 0.04352396 -0.93859786 0.20787522 -0.08901775 -0.6828065 1.100352 -0.8170072 2.1616669 0.32349145 -0.61614966 0.2595994 0.7909056 0.5764093 2.1271343 -1.1456621 -1.4491394 1.5589086 -0.57074356 -0.58892524 -0.2555163 -0.87083006 -1.3728807 0.11583855 0.5697493 0.019372292 0.69954455 0.6060616 0.0862205 -0.07785316 0.06895237 0.40224215 -1.0430665 0.9315994 0.890255 -0.6458402 2.280077 1.2841076 -1.6821284 -0.8399297 0.84914887 1.3104969 0.34451053 0.06480338 0.2374592 -0.26024652 2.6321585 1.480435 -0.784675 -0.93320245 -0.427338 0.22296283 -0.77856815 -0.15378058 -0.5563869 0.5996314 -1.7866441 0.78887004 0.69656 -0.42350426 1.5536433 1.628964 0.80835795 -0.678917 -0.026006764 0.37055007 1.4215751 -0.297285 0.7990383 -0.32208306 -0.7319125 -0.8913415 1.6774215 1.6865573 -0.7533339 -0.65022403 0.04788606 0.5556734 1.1429247 1.3071792 -0.41735762 1.3412375 0.21183112 0.5255575 1.3322408 0.27549472 -1.4090436 1.6430067 0.93142295 0.40510026 0.26848438 -0.86303556 0.11618607 0.09720686 -0.72443086 -0.37469524 1.0074322 -0.72063965 -0.14215828 0.50759244 0.2945755 1.7770126 -0.47415942 0.041663166 0.6111592 0.07513671 -1.6435792 -0.18977371 0.26717836 -0.82433647 0.56778216 -0.38878837 -0.115163654 0.41665104 -0.8471379 -0.6724148 1.1346112 -0.36141077 -1.5120333 0.34083426 -0.24395281 0.86031866 1.3757354 1.6411222 0.22971869 0.42618057 0.21929377 -0.52414113 0.47545493 -0.4195132 -0.23144352 -0.18802625 -1.232938 -0.020956473 0.13321064 -0.8065483 1.3557652 1.2458321 1.9088473 -0.17019917 0.414491 0.38072795 0.48877078 1.501379 0.9328542 -1.2398331 0.86457133 1.5779451 0.86573076 -0.13198403 -0.43410033 -0.67067325 -1.7234075 0.7585736 2.815757 -0.65456146 -0.54438007 0.9895389 0.5157175 1.1818702 2.6210783 -0.63868487 0.6326796 -1.1259749 0.15348597 -0.8647964 -0.75593174 1.0530636 1.7943635 -0.5226939	Dimethylarsinic acid is the organoarsenic compound that is arsenic acid substituted on the central arsenic atom with two methyl groups. It has a role as a xenobiotic metabolite. It derives from an arsinic acid. It is a conjugate acid of a dimethylarsinate.
52921809	4.444563 8.830056 1.550114 -8.545563 -0.91399 -6.550164 -7.0726166 3.1214347 -13.457668 8.947388 15.282913 -9.930182 5.351865 0.2287691 1.3241851 -5.1529183 4.479093 9.345287 -14.723905 1.9272671 -1.9858971 -1.7758633 1.6454444 -14.714945 -6.035227 9.416327 1.8606973 14.678507 -7.159754 -7.5260124 0.5802498 -7.71712 -4.036129 6.5181637 16.288778 10.304036 -2.9103167 16.003084 -1.0175112 9.262725 1.2582637 -14.104321 -2.5643609 -2.027896 -12.841812 2.8380473 -1.6547672 3.234801 -3.5855212 7.156859 11.480615 8.080021 10.112491 9.008674 4.3861394 -9.302317 -1.6710988 0.46756965 1.417275 -5.740155 -0.3761781 -14.647813 -1.1908839 17.957283 6.2933226 1.1382593 1.2780572 -0.45311886 6.1510415 -12.176826 4.5592985 -3.9580672 -4.8708706 4.2647715 -1.2893233 3.6467357 -2.5767066 11.050813 5.1274495 2.5921617 -6.459492 0.3036554 3.381083 14.688256 3.470748 -0.62798846 -0.929391 0.27380297 15.463229 -11.934945 3.6620293 6.6809196 11.761305 -3.9381795 -2.0404835 -2.1287358 -0.86354643 0.8892992 3.9548106 8.209937 6.495127 3.1989713 -7.6851187 -0.9408448 -12.357513 9.108005 0.16030349 2.30651 6.974703 11.38511 -6.4377317 5.024279 -14.794945 -6.430801 -0.9886577 1.9852532 -8.632098 10.092071 9.058947 13.631151 19.251057 2.3087466 0.8889559 0.862522 11.800046 -25.38934 11.8742895 18.102917 -4.86134 13.369218 14.84989 -12.153203 -5.6078176 3.5798872 10.867772 -5.8854465 6.789915 1.376145 17.035837 3.6985385 -6.050116 0.88387525 4.113592 6.5958962 13.335118 -21.75112 -6.943338 15.042776 -11.545405 -0.89738345 0.47994787 -3.0391076 -12.990235 3.696649 -5.5364866 3.6799588 2.0596814 13.273052 20.71515 -3.2663717 -14.6769905 7.2608905 -3.7964709 -7.914787 13.445723 2.5800464 3.9725468 15.301259 -4.7316375 8.890026 1.6007596 10.14252 -1.0779977 4.430243 -0.8691876 2.3781085 17.668673 4.232937 -12.820026 -10.066582 0.8520921 3.6134522 -6.1436095 0.26007992 11.298067 4.450278 -5.4344416 -1.8881814 7.0122566 11.488056 2.9710965 15.678936 -0.5441585 -2.1039326 2.4993763 7.1212606 6.921957 7.576059 9.32874 3.7427304 -3.3897634 1.9392542 3.5309026 0.8678346 4.488773 -9.9845085 1.484204 -5.654559 2.8960166 -3.2385845 -6.0827518 3.1927328 10.979246 -14.541841 5.286285 -5.2523794 -1.8391615 -8.760207 9.8436 -6.539594 -5.9929423 13.106394 -9.071003 5.6122723 -24.722004 6.7947564 -10.9124 -2.1500673 -8.292652 9.350421 5.314675 2.184382 -3.6633608 -7.5432844 2.8715127 1.0363746 15.409776 -2.4755292 -10.4599085 -5.554604 -3.6691399 -3.5497901 3.1466653 -3.0411406 0.21777116 6.679296 -0.80544645 -0.81178164 -6.3427067 16.613417 12.05474 0.96230805 -2.5716872 2.9649575 5.4620967 -7.339405 12.813342 -5.8454714 -13.383889 -8.681849 5.3535533 -7.459081 -4.8526726 -6.2048187 4.099221 1.5754129 7.8464355 -8.40844 12.123247 -3.8130746 -8.825035 -3.821138 0.43408704 3.889031 -3.555199 18.516993 -3.1981077 0.43457782 11.581769 -7.7618537 -10.108619 6.472373 -4.5197425 0.8790703 10.667771 10.618438 2.290561 -5.0981226 9.823043 10.784724 7.9076514 2.27585 7.105847 -0.5151107 6.1595507 -3.6193006 5.9223704 0.49168068 2.9006357 4.0002966	(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid is a very long-chain omega-3 fatty acid that is triacontapentaenoic acid having five double bonds located at positions 15, 18, 21, 24 and 27 (the 15Z,18Z,21Z,24Z,27Z-isomer). It is an omega-3 fatty acid and a triacontapentaenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoate.
135563679	1.8234587 3.4209723 2.185945 -6.796864 0.45048064 -5.2070713 -1.749793 5.2397456 -4.502853 2.3619251 4.800129 -6.326022 0.94819814 -4.1339755 -2.2369764 -4.294298 -2.1504378 3.166341 -6.987996 0.15217769 -6.224491 -5.363174 -0.77774274 -10.289339 -1.6919098 6.139765 2.1900053 4.9420314 -4.574377 -5.805452 0.13680202 -5.84268 -0.26342145 5.4132996 4.4653354 4.7855377 -3.6971726 10.392712 -1.2172077 8.296567 -2.9495885 -6.5732937 -0.2265057 -1.0996231 -7.971698 0.4628122 -1.88585 2.7606256 -1.9009361 5.5996046 6.626599 3.2147708 4.5073104 5.278644 4.716989 -4.2872663 2.868776 -0.73662776 0.1792045 -2.0520308 -0.60623264 -7.4010115 2.1248686 7.971067 3.0815551 1.5551225 0.9978165 -0.7542846 2.2352753 -1.1787874 0.36418155 0.080551594 -4.9322047 3.0631626 -3.3879833 -0.50837636 -1.5176054 2.26882 0.23286891 2.0538313 -6.341171 -3.8843706 -0.7415057 5.143767 2.8251872 -1.4402901 1.4645917 3.976241 7.6069403 -2.691997 1.5172757 4.9632187 2.3396103 1.0542322 0.053235054 0.28556958 1.8502833 -0.5282202 1.8165945 4.959295 4.289646 3.1289258 -4.424241 -1.8333222 -5.772715 2.2571015 0.2215372 0.6163611 1.8986509 6.951041 -4.3535767 2.4910932 -6.1907663 -0.31231204 1.8889568 -0.91134906 -0.26209998 2.9983745 4.580703 6.812673 8.4510765 1.4758052 -5.7446413 -1.4531317 3.1445978 -9.728601 6.621622 9.226473 1.3223006 4.495295 9.376094 -4.0618076 -4.252266 4.505668 5.6639056 -1.783937 2.8574862 1.0339904 11.80361 -0.8259425 -4.1060257 0.38966542 0.5898446 5.4502277 9.392614 -11.617 -3.2614393 7.8752804 -5.2176137 1.2876121 2.2007775 -0.006057203 -5.716948 1.6603587 -3.588782 1.999144 6.195061 6.751167 10.750578 -1.2023628 -9.172901 1.8295645 -4.3752437 -6.6649323 5.6599145 -1.8673159 6.110796 6.7740927 -4.9214616 5.097715 2.1540115 7.220216 -0.5739329 0.89897555 -1.6236776 -1.2459774 10.953082 5.8120675 -9.246003 -11.697768 2.8071582 0.72936535 -4.8211126 2.8599901 5.3965635 2.971659 -2.6382546 1.1499732 4.0280905 7.4032207 3.7834241 10.286528 -1.379326 -1.035407 -2.1535928 1.1313423 1.5384831 5.7130256 3.4058785 -0.16024047 -6.3864927 -1.35261 3.0829072 4.248207 -0.11106347 -5.8461547 1.9912513 1.6946625 1.0597415 1.8735086 -2.4614367 -1.2510669 3.7227435 -5.7037277 1.8705165 0.2548129 -7.7174926 -2.4648523 5.8427367 -1.6380814 -1.7236516 4.881221 -4.7864494 3.9124722 -13.849775 1.3081886 -3.0402877 1.0218704 -6.439626 5.394643 -0.4473022 1.8185757 -6.0436187 -3.679786 1.5285153 0.52161455 8.377717 -0.09162395 -2.8821445 1.3675853 1.1008805 -1.8648932 1.7873045 -2.076943 3.7036388 0.9033573 1.8796946 -1.1640105 -3.8153143 5.338698 6.3604274 0.41697505 -1.4528716 2.8254411 -0.3019643 -2.2282128 6.188386 -5.378696 -3.7692916 -3.8022168 2.096786 -5.3100967 -0.5788182 -2.6451752 3.5653749 0.4094776 0.7108295 -3.843256 7.5525217 -3.3075013 -3.4509869 -2.0976338 2.652675 3.9042482 2.1592457 6.489913 -2.4182951 -2.9735875 3.3022006 -2.9835596 -4.5245986 -0.5483806 -2.0653882 -1.5595868 7.813193 2.4986742 1.5947413 -0.16598877 5.09286 3.1783512 9.707111 1.1476363 5.544409 -1.6868018 1.4708073 -7.0237117 3.3196595 -0.334006 5.141406 3.962583	N-tetradecanoyl-(2S)-hydroxyglycinate is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-tetradecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-tetradecanoyl-(2S)-hydroxyglycine.
25203188	-3.5047967 5.8240795 -3.7926683 -0.64067376 -5.4574614 -16.928854 -1.2704828 -2.5615413 13.295002 8.848629 2.713541 -4.358578 -12.439818 21.181124 6.435164 1.7858962 14.584415 -7.0010104 -34.5908 13.878713 -8.257023 -24.334154 -15.013237 0.664265 -12.651224 3.6528068 -3.9784374 15.407502 3.4317179 -12.764722 8.532222 -3.9250166 -2.312129 13.709925 27.752438 -4.441197 -7.0614505 16.006804 -7.6541715 -6.7770743 -14.474056 10.759188 2.8779995 -7.26788 -2.6309237 -11.210917 -0.21981987 3.0427375 2.4953792 24.404331 10.701971 -12.4620905 15.9413395 -3.517683 16.511898 6.7114134 -10.681892 12.955561 -9.676318 1.1834831 5.84899 -5.099073 -1.7827034 21.75942 -7.762888 -2.9272053 8.524312 11.903637 4.706367 -10.014639 -8.261727 2.7368858 -19.642315 4.942167 3.465063 -8.024414 -21.40243 18.494585 3.922035 11.8557825 -16.90687 -2.450447 1.2401385 9.504848 5.122851 -8.563135 11.565122 -8.399486 16.910738 -8.267605 -4.6435194 3.9427974 -3.1973164 1.2084966 -8.996331 2.1950238 5.4296083 6.914398 8.161513 -9.563795 12.813049 -12.543742 -15.272182 1.7918442 15.954474 11.06418 -2.5338736 -12.151018 -6.6677175 10.671406 -13.212272 5.150663 2.2562957 -5.7769303 21.786581 -13.038883 1.0739046 5.7449718 14.269041 7.7020636 7.1728244 6.9512177 -10.812215 -2.2169816 12.804635 -30.70712 26.842516 5.302794 -16.426888 14.411108 3.842226 2.6299558 -22.528666 21.470415 29.322159 6.657354 10.566633 0.8407449 16.295912 21.909657 -7.9290257 -0.83725333 -3.2541957 1.6479237 14.840437 -2.6578765 -9.250535 19.679476 -20.446184 -0.528602 4.2547 4.776654 -18.497501 6.6232567 -1.3861724 -1.2880636 22.774395 7.8147783 19.518934 -12.799141 -20.608673 3.4414725 -10.463789 0.9353872 2.5098147 -2.119304 32.09079 16.60689 -19.71822 -4.1860733 13.202462 20.199808 4.6044955 4.1125197 -9.764121 -5.755204 6.91522 14.821227 -2.941231 0.90780425 -15.23597 3.7615135 -13.312312 -1.8942237 -0.12637237 -11.122992 -2.8078253 -0.8810028 6.369078 -1.3728235 6.7896566 7.142466 3.0983026 8.255412 8.494901 1.1971974 3.8110175 -2.1077213 2.947377 8.85687 4.1865234 -0.55363566 7.5081854 20.937185 7.3442726 2.7205417 -1.0517408 1.1474134 -0.39860827 7.726543 3.5381384 -5.2444673 -5.2756557 -10.659995 -5.73022 11.58603 5.7908964 3.03261 -2.7918878 -4.20467 -0.757416 -10.666007 0.39557952 8.344093 -5.6984916 -15.112286 -14.221008 1.8227772 6.432099 3.464722 4.134107 2.3946912 7.3810043 0.7630505 -3.7643702 2.018833 9.160807 -2.213399 -15.724072 -11.358446 -6.65393 -3.131328 -6.1735806 0.6979816 4.4219165 -0.49549744 3.9488885 -3.479186 -2.5932312 -15.150608 9.7853365 2.6951256 -6.5794373 13.881621 6.836914 11.660108 5.797455 -17.467163 -3.8145485 6.7465243 -14.88719 0.07937583 -8.775861 -5.014455 -3.776082 -2.350401 4.46337 0.93069744 13.962412 2.0049653 2.6135104 -10.711237 1.4019498 1.1631553 16.089828 3.374208 -1.6637315 -3.4549873 1.5289433 2.1716216 -11.898042 -9.208294 -0.5655653 11.114568 4.6196423 -14.984642 -11.634938 -7.103701 17.918106 5.4813695 -0.89140415 -12.994557 25.474863 -3.2136064 -2.6884615 -23.341856 -1.9823985 -7.0925527 3.1639047 9.947079	Oleandomycin(1+) is the conjugate acid of oleandomycin arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of an oleandomycin.
118797958	1.4222429 12.7950735 -0.24218372 -2.8723629 3.7657876 -17.538954 -4.7509418 8.685996 6.569557 5.736433 5.979448 -12.311703 -3.4232264 8.860097 3.5202587 -2.8617003 2.7259622 -2.1634996 -22.20141 9.206411 -9.474973 -9.316293 -12.748347 -5.186856 -8.961393 0.7378253 -2.0185816 7.6721945 -0.80228525 -9.367979 2.4909413 1.6103387 3.299324 5.5821214 12.356604 0.95135844 0.08160716 9.811209 4.2021546 -1.8478034 -7.7804084 4.0130863 -3.3499238 -2.5738165 -9.717059 -0.9724996 2.1697958 1.5466511 0.0078108422 7.4255276 9.440555 -1.9028767 4.9879622 5.733305 8.545587 -2.5234792 -1.2338986 -2.0124876 -5.432368 -6.6841936 0.53183365 -6.451667 6.097941 7.625931 -7.4051337 2.1030211 2.629371 2.6963882 1.9402437 3.3943007 0.27465174 2.8164384 -10.540937 2.7724187 -2.1395268 1.1882921 -10.473721 8.768146 2.1695874 6.6691175 -4.627932 -5.4868093 0.68299985 6.3936224 0.4274881 -1.7568519 7.500538 3.2378259 7.750817 -6.9495444 -3.599068 -3.0312686 1.8312085 0.38828844 -3.4696512 -0.75289035 6.5377626 -2.0363095 -0.58892393 -2.0254257 4.198082 1.4514961 -9.696542 -1.2710143 2.6530719 -2.2619047 3.4845955 -1.3408277 1.6759642 8.242336 -6.706252 -0.6151085 -4.308609 -2.8365152 10.66583 -3.5549629 1.1441276 3.099488 10.974758 7.1869817 8.819732 -1.0548826 -17.282125 -1.0154871 7.3678904 -9.813973 18.756601 8.056479 -3.521982 7.254787 5.5960836 3.2093182 -10.574672 11.984539 18.493738 2.0333738 3.7143712 -2.0668006 14.868193 9.783821 0.8711823 -2.18096 3.0229964 7.82551 16.502607 -9.733064 -5.192449 15.214088 -13.362139 2.23729 10.986293 -0.09932715 -16.327421 0.86783516 -3.174309 4.7264686 14.506078 10.898021 12.855887 -5.9782834 -7.8165298 -0.5121595 -11.97425 -4.6924324 2.3532076 -10.237119 23.861078 6.1418123 -5.562775 -1.6555568 3.3366096 2.137318 10.829182 -4.3779774 1.6717454 -1.7932701 10.063076 2.509762 1.7860956 -0.69052947 -0.6204946 -1.6995609 -3.946154 -4.3393555 10.622363 -0.7063583 -2.3522887 -3.4658785 1.6116494 -3.0077958 13.501743 3.7101521 1.5971559 -2.4197428 -3.7175999 3.5210712 -0.123800695 -3.7134838 -1.0729872 -2.2843525 -2.5366666 -5.5385942 6.9828086 9.250687 3.6858232 2.4467137 2.9702878 -4.2782397 8.163516 8.712742 3.492049 3.0924797 -0.82303894 5.4375663 0.25122887 8.409346 0.11603564 5.086969 5.2158675 -2.7054965 -2.5505223 -10.768217 -5.4199667 4.8420477 -9.1175165 -6.613321 -4.356608 -1.729392 1.5120687 -2.0384464 0.1109169 7.6226935 -2.2514665 -1.2676449 -1.3755538 2.6006293 9.62012 -1.2430767 -3.3437645 -4.151907 1.3023669 -4.404266 -3.8505423 -0.65277267 6.0971622 -2.5952573 -0.79023445 -5.505796 -2.7146766 -3.9927123 6.7109857 5.2901425 1.5139334 0.6293252 -0.21052639 7.453085 0.055636525 -14.521037 -3.156906 -1.2887712 -4.5198135 -5.4453487 0.17221245 2.044875 1.7797606 -2.3594692 2.932919 2.3613307 1.6219788 -1.0082016 -0.19569087 4.432316 6.665844 -0.9479611 14.34517 2.031382 1.2481567 -7.1306295 -1.0785064 1.3295507 0.32461554 -5.523001 -0.9135015 0.9158393 4.872667 -9.514223 0.7695783 -5.3373938 3.720278 -5.3091936 7.4542084 -3.3709862 9.019066 -5.1416707 0.6257893 -9.738569 -2.3569758 1.9931495 2.285742 4.185715	3'-L-aspartyl-AMP is an L-aspartic acid derivative that is the ester obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-aspartic acid derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
70703	-0.79984665 1.1762294 -0.3229355 -1.7031664 0.6691761 -1.1646954 -0.49763668 1.5778943 -1.307925 0.8845266 0.9253408 -1.6403794 0.7387001 -1.0444171 0.04594112 -1.5283229 0.5757095 -0.34018523 -3.1015315 1.4066452 -1.6072502 -2.3774107 -1.3364468 -3.4611893 -0.8520384 1.4876032 1.5137928 1.7355294 -1.6623605 -3.160745 -0.3370359 -1.3479505 0.38494816 3.2654524 1.0049752 2.8440306 -0.43376517 3.7762587 0.027942302 2.3227398 -1.547522 -0.3206427 -0.15888588 -0.4417161 -2.7706666 -0.016008243 0.42600077 0.5557981 -0.3379947 2.6184433 1.5909615 0.8372476 1.4614652 2.038102 1.3309753 -0.7815485 1.390998 0.5200492 0.17495522 -1.2641574 0.4396205 -1.5311291 2.1044383 2.5287201 -0.463999 0.15305105 0.8246231 -0.023688287 0.5015386 0.07173563 0.68326557 1.5278852 -1.9396762 0.8023622 -0.7324802 -0.67352086 -1.2393887 0.5086405 0.8578783 1.4371036 -1.7069652 -1.6345611 -0.79670614 2.2199063 0.86153173 -1.2721035 -0.4613857 0.8351591 2.5006862 -0.5423108 -0.7571007 1.3436816 1.0469437 1.9451468 0.6785692 0.35115045 0.39736763 -0.5266111 0.15937816 0.921556 0.79285705 0.09731017 -1.7611635 -0.97078073 -1.3682531 0.6239271 -0.9171232 -0.43656272 0.52442294 2.2970827 -1.4535344 -0.4826722 -2.6429768 -0.647578 0.3273877 -0.93834925 0.7159404 1.6198997 -0.5134476 2.545454 1.5025995 0.53999525 -1.3297986 -0.49254692 0.73478675 -2.5955215 2.3616002 1.6054838 -0.1888946 2.166987 2.554904 -0.8383912 -1.8388293 1.7456222 1.514538 -0.61919737 -0.5072184 0.14925298 5.2310333 1.0058953 -1.1814167 -0.40419275 0.18560551 1.9581604 2.6643732 -4.7196527 -1.70595 2.56594 -2.6577592 1.1723918 0.6610122 -0.44992337 -2.3777533 1.5490241 -0.40655553 -0.091938734 2.849142 2.073219 3.5463033 -1.2252848 -3.7113569 0.03158314 -1.8040488 -1.9309758 1.9553785 -0.9091901 2.688029 2.6343088 -2.0234444 0.5947968 0.41651964 1.2779628 1.062898 0.27470946 -0.29963636 -0.3232187 3.7474854 2.5427344 -3.2632227 -3.1674085 1.5086952 -1.0574378 -1.4357743 1.3320421 2.4475298 1.2262114 -1.1565813 0.18148655 0.5734132 1.8017749 2.187703 2.4827902 -0.46468097 -0.39969784 -0.52610433 0.25580558 1.313994 1.6008819 1.4041009 -0.5470767 -1.9130589 -0.6887065 1.3386359 2.5035076 -1.3721645 -1.4713222 0.71717924 1.0143788 0.70128787 1.0901343 -0.2346105 0.94590634 0.8240351 -2.2029724 1.9869441 -0.004060082 -2.6379406 -0.5550824 1.8522854 -0.2053265 -0.16767535 1.4820487 -2.0873792 1.8829314 -3.4524078 0.12736338 -0.20229064 2.068892 -1.2242247 1.3183037 -0.8619934 0.57143855 -2.387403 -1.4848776 0.59030014 0.6536692 1.8337393 0.24611163 -0.5957689 0.1678891 0.5328101 0.7567546 0.6553811 -0.39212525 0.9978184 -1.1084174 0.5484468 -0.6244631 -1.4347032 1.0944034 2.6481907 0.35876566 -0.080358535 0.41527334 -1.0252744 -1.0407007 2.4692688 -1.9224721 -0.93102604 -1.4510971 1.0077084 -2.057284 -0.9659079 -1.1752017 0.0392922 0.6127459 1.4966267 -0.7456638 2.299622 -1.0906045 -0.9153258 -0.022942916 1.9673811 1.4386669 1.3757399 0.46110147 -0.93336457 -0.66317177 0.09473642 -0.5073587 -2.4030845 -0.17324945 0.16505805 -0.14149624 2.8263602 -0.21265368 0.45164704 0.5263867 2.353978 0.007010326 3.8994882 -0.5673602 2.146181 -0.60931563 -0.225372 -2.9443936 0.52207893 0.31437314 2.1759143 1.9153502	4-(methylamino)butyric acid is a gamma-amino acid comprising that is GABA in which one of the hydrogens attached to the nitrogen is replaced by a methyl group. It derives from a butyric acid and a gamma-aminobutyric acid. It is a conjugate acid of a 4-(methylamino)butyrate. It is a tautomer of a 4-(methylamino)butyric acid zwitterion.
44550889	3.561919 6.6576657 -3.0239017 -5.1730733 -7.5002646 -9.162502 -5.5189385 1.0753032 -2.5740037 9.8867035 7.5638304 -7.57756 2.2665405 6.664119 1.5540403 -1.6871278 8.554473 -2.1313605 -11.663012 5.99399 -4.8676896 -10.534612 -7.2825494 -6.142731 -8.415113 -0.3895945 3.3213916 15.713663 -3.0667999 -6.4076023 -1.2190138 -1.8106339 -2.5414097 8.369934 11.173789 4.998587 -2.4326205 6.876202 -1.117829 4.36797 -2.5048673 2.7878356 7.44533 -1.8646502 -4.106213 -3.0592566 0.23006359 -0.94536215 -2.1713161 6.2062516 9.691702 -3.009982 4.9659324 3.7032638 4.924315 3.0262456 -1.2600724 2.2293572 -1.0429274 -2.2761028 2.8198662 -6.2931385 -2.358293 12.764931 -4.615384 4.436268 4.3163214 2.3570223 5.6976814 -2.5900319 1.0006266 5.290468 -10.233424 0.35158435 -0.2544943 -4.1219096 -9.146058 9.531241 4.0704737 6.9208684 -7.3657055 -2.511797 0.49313027 9.569187 4.2062726 -6.7739515 1.3172302 -2.9878871 11.828959 -3.2375977 0.7961853 2.7978058 0.3464291 5.0340962 -3.7218616 3.1919463 2.51526 -0.90352637 -2.9997654 -2.647601 4.3356752 -6.350858 -9.403904 -3.09425 0.40665835 3.1895273 -6.3474364 -6.5637913 -2.8281083 8.234374 -6.473277 -0.14503379 -4.732165 -1.1886125 2.54894 -4.404024 -0.68842834 4.584311 6.5954733 7.9276657 4.4535017 1.4043777 -1.0783129 -3.1460507 5.691525 -12.137927 11.619188 6.8290973 -3.80962 5.1427903 8.458991 -0.20153543 -11.943638 6.000486 9.357631 2.235106 2.553932 2.8477964 13.677764 6.427651 -4.591521 -0.8941573 -2.6661835 6.2421627 6.827843 -13.440487 -4.7434125 5.4900384 -6.0803723 0.5681882 -3.4816163 -1.6332533 -10.55464 4.052642 5.5741353 -2.0429924 6.2776194 7.3884726 8.774555 -3.9693382 -10.638684 5.647503 -2.580378 -6.1136765 -4.201204 -3.075976 9.628812 6.981999 -9.721604 -1.7006754 -0.33056667 9.1000805 1.3235418 3.0558257 -3.3298154 -3.360503 7.572945 9.104945 -3.2703779 -3.163735 1.3561401 2.9438207 -8.878977 -0.5331102 4.9155917 -0.89045894 -9.631863 1.9209347 3.7176445 3.7765 7.313208 9.163133 4.810258 -4.304369 1.31709 1.1075013 10.053707 0.73446316 2.8265257 3.730009 -2.691304 -1.8484832 3.7218127 7.76609 0.6160815 1.3415443 5.6507635 -0.7472235 5.816015 5.930938 -0.15366289 1.2740803 0.06316523 -6.7351665 4.288696 1.2160933 -2.2952194 -4.293495 4.224182 0.8570773 0.729177 3.0295532 -5.935802 4.398931 -8.617481 -1.0546817 -2.9717696 3.4891078 -2.9779632 5.952242 1.5339215 2.8553867 1.6839211 -6.816171 4.165783 3.2623134 4.056738 -3.9881382 -4.599938 -7.547892 -4.808669 1.8840305 -0.45673412 -0.9646909 -3.7802243 -2.7399933 -1.2577877 1.9320726 -5.599046 -2.3877602 4.464792 2.0480282 -3.463045 2.2744126 1.0564181 2.7276537 5.992959 -3.6718342 1.3359557 0.80538565 -3.5754366 -3.5994458 -5.144408 -4.6601157 -4.054888 1.2457274 5.0118313 -0.3180533 4.832656 -2.2755785 -3.2579048 -2.8630836 -0.11915124 6.9825115 3.7379835 -1.3811674 -1.7057234 1.2537584 2.36763 -5.4144073 -13.700455 1.029146 -1.7090954 2.3334339 1.943201 -3.2826023 -4.6309047 -0.8465888 6.66097 4.0235367 6.640777 -0.010858998 10.338061 0.17549545 -3.1640468 -11.055608 3.4465017 -1.4192039 1.8620809 7.4668803	Integric acid is an eremophilane sesquiterpenoid with anti-HIV-1 activity. It is isolated from Xylaria sp. MF6254. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a carboxylic ester, an enone, a cyclic ketone, an eremophilane sesquiterpenoid, an enal and a dioxo monocarboxylic acid.
29327	-2.800378 2.405147 -0.3937966 -0.05827168 -0.38181788 -8.442467 1.4844315 0.37456262 2.3019433 4.571406 0.909569 -4.1502733 -3.2124536 0.680956 2.7468069 -1.3904322 2.7315848 -5.28348 -12.608012 5.9097104 -3.8876863 -8.088119 -5.60143 -3.251077 -3.4989216 1.8795881 1.2005135 2.817291 0.49708694 -6.4612412 0.59123844 -0.65317464 0.48390192 6.6025047 7.593906 1.1397096 -4.2274017 6.259897 2.3066068 1.1632445 -6.004118 1.6311871 -0.74381524 1.1053505 -2.3960955 0.6855322 0.95523846 1.2759619 -2.0788093 9.415619 4.289045 -1.7721534 5.940974 1.1887075 8.072234 0.785176 -2.062147 4.739791 -2.029503 -1.5034714 2.5654156 -3.0258894 2.2661612 3.6235101 -4.7334347 1.5809605 3.1323662 1.4410927 -1.2006974 -3.2940376 1.1834909 2.4667838 -6.6311336 2.0029337 -0.78542614 -3.6910393 -7.320115 3.6650271 1.6564561 2.1791487 -5.119623 -4.3893213 -3.737264 2.8834732 2.9444659 -1.53526 4.9712076 2.2261968 4.6388288 -0.73340213 -0.34547833 0.9168346 -1.5196729 2.856855 -1.6424242 -1.0009952 4.249417 -0.3641417 0.82626754 -1.3818098 3.9409547 -0.54427207 -7.048912 -0.45300484 4.859774 1.3472599 -0.87760735 0.94888395 -0.18050866 3.4398346 -6.3361363 2.9096055 -0.07124084 -1.445447 5.8191195 -4.1467595 -1.5782896 3.9355583 2.8354688 4.5898185 4.1727405 0.37141284 -5.5135164 -2.4491575 3.7413554 -8.727875 8.708215 5.41816 -4.9341497 5.2248735 2.6775415 1.6213108 -7.686262 9.25126 8.962897 0.3510009 2.8390298 -3.1932223 8.595235 5.029173 -4.0446835 0.12768324 1.9439819 2.1238532 10.767047 -3.2656212 -3.9226036 8.207182 -6.620975 0.2895224 4.577357 0.31229198 -4.481562 2.256301 0.62158567 0.31911543 9.0550785 3.4092522 9.189243 -2.760901 -9.003926 0.3111212 -6.6330113 0.22165859 3.0191758 -2.8689528 14.223922 5.5496664 -5.9167013 0.20928188 3.6624815 5.079941 4.906067 0.5863758 -0.46984312 -0.67448163 7.943472 7.009215 -3.609888 -1.545373 -3.5832028 1.1406502 -5.2002487 0.7207114 0.69182104 -0.7672673 0.0026141927 -2.0457306 1.2256632 -0.19882143 5.6771445 2.960124 2.2159486 3.0719547 -0.25049245 3.1187158 2.2983205 1.651201 1.3541985 1.1456857 -0.22027427 -3.0754452 2.9316318 5.9414277 2.4838197 -0.72616905 0.10559021 0.91136044 0.27752173 3.9079182 0.40213424 1.1575092 -0.4677437 -1.0465654 -0.071192 4.1788416 -2.367066 1.1955652 2.0113711 -2.2297099 -1.1927104 -1.1652346 -1.3250072 4.992962 -3.4740996 -4.0107102 -2.9539492 0.53479934 0.7122245 2.2400117 0.5816666 1.5503619 -0.12097265 1.4435512 -1.4412235 2.2264097 2.877693 -0.7741926 -6.1635823 -2.6198726 -1.2210435 -1.4303851 -1.2486074 -0.8416077 1.9342673 0.21378931 2.2803612 -2.721561 -2.8949766 -0.21017654 3.0805223 1.374574 -2.027191 4.4893684 2.2710683 3.7816422 1.2920473 -6.817564 -2.4380698 0.98636264 -1.417703 -2.8781056 0.6542667 -0.63859594 0.3191421 -1.1546102 3.7578268 2.803335 5.8567934 0.45261934 -0.9588797 0.004371144 1.3614869 1.577795 7.959421 4.043133 -1.6371007 -2.2978325 3.844287 2.0482626 -2.2578726 -2.266057 1.116081 0.55924153 5.384103 -4.185225 -0.8851707 -1.4693241 5.452467 2.8674605 3.4737673 -4.7241025 8.535863 -1.5162385 2.24986 -8.055599 0.42337054 0.5960171 5.4490223 1.7756858	Streptozocin is an N-nitrosourea that is an antibiotic produced by Streptomyces achromogenes. It is used as an antineoplastic agent and to induce diabetes in experimental animals. It has a role as an antineoplastic agent, an antimicrobial agent, a DNA synthesis inhibitor and a metabolite. It is a N-acylglucosamine and a member of N-nitrosoureas.
69672	-2.0233254 2.1735804 -1.4705548 -0.7216822 -0.22108608 -3.278692 0.31350464 2.6426241 1.3413438 -1.7906752 0.5722698 -2.1497736 1.0628468 5.0898347 0.79157007 -0.4394122 0.7715657 1.8482698 -6.169268 3.4004936 -2.66327 -3.5322113 -1.6042674 -2.0490603 -0.29857498 -1.1145763 -0.28124478 1.8263246 -0.3695281 -1.3016967 -0.20315786 -1.6415545 2.413623 1.2631274 2.065499 2.9747078 0.70517105 0.67650366 -0.7998938 0.3882745 1.0921134 -1.3368887 -1.5577786 -2.2150412 0.07778087 0.30108055 2.2635472 0.25797695 -0.21251987 1.1358486 3.1275318 0.39042425 1.0270406 3.0196133 -0.7784973 -2.110801 0.6958775 -2.635591 -2.2429335 -0.18174271 -1.8546224 1.2518159 0.5423723 -0.16251853 -2.2839458 2.2677114 -0.33762187 2.123298 -0.9068346 1.0473566 1.0401001 0.24636304 -1.7249415 -1.9550819 -1.999245 -1.3482587 -1.6152012 1.157777 3.2420194 3.8585587 -0.9240574 -1.322309 1.1548021 1.3703315 -0.6996057 -0.29587108 2.705331 0.7902498 1.613915 -1.0633792 -1.882784 0.4373091 -0.5894219 1.1604354 -1.3162026 2.310963 0.2811098 0.12315142 -2.608007 0.36942405 -0.4307093 -1.1749237 -4.010443 -1.709287 2.6129577 -1.8192414 1.8872188 -0.43975484 -0.9206662 1.1000127 -0.62035805 -3.0506985 -1.1254922 0.006954789 2.6770136 -1.4417909 2.7421558 0.16648456 1.3538322 3.145739 1.7901791 -1.0578532 -4.629547 -1.1259644 2.4745514 -1.4554238 3.3753743 0.70025533 0.52919525 2.229062 4.4638205 -0.607491 -5.0253735 2.2934713 6.125499 1.6583108 1.7707821 -2.3247738 3.3245502 5.3163576 -0.2887737 -1.9230595 -0.31367832 3.2235863 5.0625167 -1.4769284 -0.017570056 2.49938 -2.4824588 -0.1284546 1.9360695 1.176633 -8.362863 -0.52913725 -0.5446318 -1.6734421 5.424827 -1.108772 -0.9505825 -3.1490257 0.037200928 1.9406426 -4.078546 -1.914829 2.8192601 -4.922484 4.1002245 1.6433405 -0.70309794 -1.4643987 -1.1071769 -0.4136455 3.1284366 -3.3640432 1.5207952 -1.2406663 1.990811 0.5549999 -0.34321314 1.3285012 2.3466868 -1.0204731 -0.74533796 -0.22735563 2.8503084 -3.3912063 -1.9570451 3.692666 0.19670635 -1.6432545 4.356081 1.5334065 0.123957634 -1.0182747 -3.565975 0.38414472 1.2046734 -1.6045702 -1.871093 -1.3072515 0.20423564 -6.0700517 2.656468 1.1266923 -0.568051 1.6053028 0.7581908 -1.1388134 1.7755387 1.8320725 1.204664 4.0002193 1.569307 3.0280707 3.993773 -0.32325143 -1.099442 1.9914302 -2.1551104 -0.58309126 0.5440746 -2.7081974 -2.3528209 -0.22625767 -3.7326822 -2.0699472 1.9982386 -3.1594613 1.4875922 -3.1989157 -1.0544828 2.4015455 0.3342237 -0.16082644 -0.4833375 -1.3400495 0.13908207 0.31653458 1.1933167 0.31617862 1.4556196 -3.8322563 -3.3836005 -1.3472235 2.3222504 -1.0020704 2.2097096 0.606853 -0.7311577 1.6427926 2.1042423 2.4633687 0.7033045 1.4332728 -3.8998477 -0.004086055 1.8328288 -5.0136914 2.6568375 -0.7031754 -1.1378676 -2.484609 -1.3214644 0.8641039 -2.4530075 0.58430856 1.8902024 0.7995092 1.1554366 -0.25235716 2.654506 0.4638439 -0.4950052 2.9980803 2.9681528 -0.6643255 2.231078 0.5110522 -0.019546032 -1.7397746 -2.2912946 -2.1306238 -3.7865665 1.8930203 2.7839298 -2.4390514 -0.06442653 1.4288392 2.5841157 -0.91479594 0.8741118 -1.1387446 3.6038475 -2.1959012 0.19517548 -1.1137612 0.042237286 -0.07989086 1.988654 1.1986088	5-iodouracil is an organoiodine compound consisting of uracil having an iodo substituent at the 5-position. It has a role as an antimetabolite. It derives from a uracil.
56599864	5.1640196 5.0630627 -2.0819705 -2.8496168 -6.32163 -5.365113 -6.6982474 -1.8849988 4.365259 10.661814 9.402258 -9.990996 -3.3704135 17.680805 6.151723 1.1434525 14.061861 -5.210035 -11.63318 6.099123 -6.6358275 -16.237684 -9.68753 1.1470631 -11.109197 4.35944 -0.91555715 18.098331 -0.46395868 -10.006347 2.4557586 2.5195918 -2.961924 7.6471195 13.927701 0.78043854 -2.432887 5.037815 -9.470263 -0.23591284 -7.1827326 4.7824464 18.503965 -4.8943105 -3.7253125 -4.1952615 2.5567415 -0.83081996 -1.3973992 6.3338175 7.818565 -8.75168 7.6965723 -0.49530536 3.4428558 10.929641 0.55257 9.87344 -1.5637714 -1.2252781 10.176665 -10.026918 -4.157058 16.890844 -6.198181 -5.525481 3.7557437 6.776774 0.6109017 -5.625856 -7.974044 2.4822142 -11.650686 -2.7610087 6.2808156 -6.0953584 -0.58487606 13.356145 5.085558 6.5931826 -2.185276 -1.3250607 -0.25037432 9.521123 3.4041162 -6.6440253 4.999931 -7.2723675 14.268223 -4.525318 3.8329773 -2.8693697 -3.5598066 2.0299447 -0.43800697 8.453158 0.34252316 6.7388387 -8.696272 -4.5328436 0.35065395 -13.781849 -6.968298 2.2112806 7.551635 6.9861274 -8.686832 -11.526179 -4.5417013 9.39405 -11.492052 5.0898128 2.3401923 -2.450891 8.472757 -6.7850814 0.21866626 -2.5047653 7.310398 10.928083 5.2153172 4.7043896 -4.878799 -1.9125545 11.910886 -15.380175 12.02841 3.3929603 -5.7354803 10.061598 3.0489311 2.2666116 -12.360849 1.9437288 11.9561 6.4092712 3.5376177 3.3833022 12.148903 10.602562 -8.91922 1.1670588 0.5642173 4.764429 3.182841 -9.90227 -9.245864 4.659482 -6.6442375 -0.80588627 -5.56997 -5.638048 -11.162197 4.497962 6.3040853 -3.2406561 5.926648 6.4057517 9.830957 -6.487598 -4.1896763 3.017691 -6.911733 -4.717185 -14.7493725 2.2176428 10.873739 2.7606113 -8.195263 -5.787998 3.5513241 8.36454 -0.08808367 2.4441795 -3.0193315 -5.295102 -1.420286 9.76494 -3.2357187 2.6541088 -5.7764134 7.0399466 -9.33123 -2.0106833 7.267316 -0.18645763 -8.43541 3.3314223 2.7150888 2.223505 9.641722 6.416606 5.359725 -8.888908 6.654044 0.42961615 9.240135 -1.575334 2.2059274 4.0161715 4.577673 1.5432774 7.753214 11.519947 3.8342738 6.3799534 7.849942 -2.9640403 4.3925533 6.7911487 1.8149037 -0.45595986 -10.063619 -7.7850885 2.2750757 2.9571147 1.7533671 -1.1669652 0.6099797 1.2979574 6.3550477 -8.913285 -6.205706 -0.6102825 0.2365838 -12.653881 -3.2618268 3.5601888 3.1861668 7.2061276 0.8189254 2.916809 5.6069136 -6.658956 4.0219274 3.3207989 5.634976 -0.80495083 -2.2216415 -13.875995 -8.040554 2.424389 -5.831488 4.0278087 -7.0204744 -1.8094437 -1.6264653 6.8160768 -4.291563 -8.769282 1.8139026 2.8319376 -4.7185206 0.72192675 0.9815312 10.907192 6.3274126 -4.123415 2.675072 1.7448511 -10.774864 2.5474927 -8.773211 2.481504 -4.850272 -5.564299 4.4367476 -1.0133051 5.439336 -3.7383175 1.5677452 -2.1856942 -5.093945 12.459 9.336041 -1.6590176 -0.67557514 3.9289696 -1.336695 -7.528577 -13.225113 -2.864391 0.5088892 2.7231364 1.132547 -8.203106 -14.699105 0.903762 12.015879 5.0446453 6.107413 -1.3509758 18.513573 3.9047163 -7.4949627 -17.135141 1.444179 -3.348156 2.1998878 7.5401773	Rubiyunnanol B is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a diol and a pentacyclic triterpenoid.
440342	-1.4044644 3.857925 -2.0761194 -3.9607062 0.7919519 -5.682407 -1.7573583 4.7072973 -1.3138965 0.13851056 2.1278667 -8.098055 1.2170043 3.4146774 -0.8795233 -2.339984 -1.8430303 0.5018115 -9.501819 4.5506816 -6.1576333 -4.5087676 -3.6169798 -5.50877 -2.6438298 2.5922453 -0.15804392 2.1743717 -3.4085855 -4.964462 0.23707558 -0.99066585 3.5812428 4.0760527 2.860694 3.3546853 -0.2976408 4.2710323 1.4429328 4.1606483 -2.2288368 -0.8657906 -1.9621085 -1.7029947 -6.1855145 0.7141429 0.7355197 1.0167029 -2.1451597 3.0467458 2.9226303 0.7088032 -0.4820336 3.1609683 2.3986757 -0.85807806 1.0894254 -1.4031961 -1.566655 -2.81947 -3.0869687 -4.027742 4.744355 6.064413 -3.9829865 3.796212 1.0496598 2.1994016 -0.09886817 1.7848198 1.4493741 3.7509289 -4.6814165 -1.6055138 -3.398636 0.4021423 -2.918804 2.1323779 1.3715968 6.3188095 -3.8265939 -2.5014806 1.5758365 3.6414998 1.3567977 -1.7575704 1.7747276 3.0814414 3.323225 -0.5477716 -2.5396457 -0.38602513 -0.273459 1.346408 -1.0567098 1.682816 0.27990925 -0.76753086 -3.655162 0.81957626 2.5064843 1.5091405 -3.2751274 -3.3007934 0.034940593 -2.212352 1.2098112 0.27788347 -1.1715554 1.517213 -1.1789929 -3.1567173 -4.5527782 -0.8123381 1.899297 -1.7453351 4.631279 2.5931954 4.014942 5.3215437 1.9456513 0.31308112 -7.794345 -0.9807179 2.4837406 -3.3429334 7.1521072 5.3927107 -0.034033135 -0.5575057 7.137718 0.84022677 -4.7095366 2.9640887 7.731099 0.64502096 -1.2455741 -0.8017055 10.208611 1.646119 -0.92845935 0.13825062 2.143826 5.194057 7.822988 -7.703387 -2.4055424 4.404269 -5.6837935 2.3425856 3.5388649 -0.38046724 -8.670108 0.5946219 -1.0312196 1.65011 7.1685996 4.1018114 3.6411424 -2.9291 -3.4293473 1.8458078 -2.671993 -4.944431 1.4892539 -6.906742 8.533387 2.8476276 -0.5824618 0.31502393 -1.9466081 1.3476862 3.5092764 -1.8058206 -0.017473899 -2.232962 9.238671 2.4988418 -4.38507 -6.6091948 4.4868207 -3.2506926 -4.8588357 -1.3782688 7.859615 1.4803884 -3.6340234 0.24554095 3.1351697 1.3439592 9.016647 5.5396776 1.136556 -5.115547 -3.2138593 1.2707851 -0.48133004 0.40863004 1.1969746 -3.75318 -3.3508348 -3.0038297 2.0582936 1.5599339 -0.12920439 0.82125956 2.5267382 -0.20942163 5.4470096 3.3303142 2.064807 3.3511558 1.1869228 2.0705848 3.5872288 2.1387622 -3.2813246 1.9729632 3.507014 -0.5234399 -1.617176 -2.1476922 -4.784359 2.060131 -9.281323 -0.45728195 -2.3613381 -1.4620543 -3.1486092 0.8883 -1.1647104 5.5496755 -3.1515899 -3.8266668 1.7622378 1.5393183 3.644402 0.31294155 0.85527813 0.047987588 1.7872995 -2.1843574 -1.6177964 -0.1948641 1.8751333 -3.5473998 0.31902188 -1.2670484 -2.3986049 0.8145787 5.0285726 2.8830235 -0.4811527 3.0649977 -3.3516257 1.7452015 4.9783945 -6.8285446 0.71584886 -0.5849106 -0.7334234 -4.697924 -1.706719 0.89360166 0.30383632 1.0218562 3.536377 0.46981257 3.540911 -1.3819473 -2.3423347 1.1236314 2.5332072 4.125021 6.5000725 -2.0611267 0.25534028 -0.011749372 -2.302519 -2.7743235 -4.062909 -3.2484224 -0.9328642 1.9585302 6.112734 -3.6848235 1.2297245 0.30010235 3.540497 -2.237419 6.8394394 -1.3629504 3.782228 -4.033161 -1.5411391 -4.3369923 0.4258445 0.9303492 2.9965925 2.6329272	2-(3-amino-3-carboxypropyl)-L-histidine is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion.
759256	-1.8700682 3.528294 -0.69967955 -2.9959645 -0.014272183 -5.3746567 -2.7122064 2.4890842 -4.5350966 2.1837025 4.333553 -3.0469933 0.85460526 2.2211878 1.4619495 -1.9115565 1.3080049 -0.10863474 -5.536319 2.8067508 -4.2804637 -2.1741455 -1.2944505 -3.7221892 -0.99373597 -0.4027991 1.0440408 3.280902 -1.3001745 -3.7470317 -1.4216496 -2.1162484 1.0449842 1.6845379 1.2987972 4.4741254 2.1849568 1.4778247 0.47720003 3.488392 -2.5566704 -0.08081201 1.4450454 -1.1188 -4.0229607 -0.8142543 3.4623313 -0.8005041 -1.789496 2.881546 4.693141 1.3495524 1.3826679 1.5625219 0.52266735 -0.11825904 -0.9272543 -1.190774 -2.5267897 0.26710153 -0.25439203 -0.3686909 1.6590713 2.2706532 -2.7387598 3.8912184 0.62936455 0.7667973 0.52496934 -0.21403739 0.43737033 3.5209684 -2.79594 0.8373706 -1.951163 -0.11302674 -2.38679 1.9310437 0.88622415 4.5277553 -1.9266257 -2.2625446 1.051521 1.5940892 -0.025478333 -2.4189067 0.0635528 -0.73767066 3.0789447 0.21447544 -0.5286958 -2.2103724 -0.11926255 2.0008 -0.4511075 0.22127782 -0.8949751 -0.5133743 -4.9516563 -0.5658741 -0.066691205 -0.30902553 -2.8769262 -3.0117614 1.2553841 -0.49440056 -0.82170755 -1.442653 0.9560493 0.70126104 -2.5452867 -4.244717 -3.8435757 -1.1888638 1.1678201 -2.5334451 2.5717964 3.0422428 0.8226383 3.114155 0.7231704 0.24932611 -2.525141 -1.0515759 4.249581 -4.505868 4.068016 4.672348 -0.5518881 -0.91030884 4.8267527 1.3762314 -4.835924 2.9162998 2.8744113 0.6179833 -2.31233 -4.127706 3.599815 1.249669 -0.3037737 -0.25437808 0.6204747 4.1565785 6.905675 -5.1606 -0.6713453 1.7799737 -3.8191066 0.6967866 5.086886 -3.5232532 -6.2313075 1.401035 -0.42855114 -0.06441936 3.1824517 0.042388663 2.3175137 -3.9121468 -3.6675565 0.8067204 -1.8109587 -2.6227365 2.6500053 -2.2636673 7.1001306 2.6539738 -2.287704 -2.1054716 -1.1736189 1.1676146 3.1314137 0.06717031 1.1150316 -3.067962 5.7409315 1.479585 -5.679436 -4.3973174 5.407229 -1.5212053 -4.108579 1.179767 3.0361001 1.2087238 -4.1299653 0.9008038 -0.08002674 0.43682376 5.4506893 0.88558596 1.2462704 -2.903437 -2.6937327 0.017400153 2.1641533 0.97106487 0.45175567 -0.6296471 -2.069919 -4.7895517 1.0026803 2.588483 -0.06525652 -0.051198285 2.0707593 -0.040325314 4.269859 2.1753583 0.12989113 3.1373942 1.3708248 -0.10884401 2.705583 0.1476186 -3.3725502 0.33751473 1.2545232 -2.1230218 0.29420242 -1.3689202 -4.0364933 0.17832161 -4.936582 1.404657 1.4932871 0.45581153 -2.004052 0.5036695 0.16471195 4.0048795 -0.84608805 -0.6478808 -0.5014943 -0.31031853 -0.74048483 -1.0608554 -0.7011323 -0.0631298 -0.2442649 -1.3864696 -1.0945832 -0.5510409 0.61820155 -2.2198858 0.0656686 -0.7310799 -4.0846057 2.092684 2.4937 4.1144214 1.468684 0.830063 -2.4782085 -0.85405195 4.2860575 -2.704339 0.92396533 -1.7647048 -0.4648921 -2.3992207 -2.9178503 -0.32589996 -3.1421845 -0.7557615 1.595883 1.1737581 2.5347452 1.4785087 0.11174516 -0.9546343 1.3310063 4.4642944 5.3879733 -1.9931748 1.6258544 2.972115 -0.53574246 -0.666433 -5.4801707 -2.9670084 -2.5316048 4.3872514 3.8475869 -1.0145279 2.5349429 -0.17026332 3.0718417 0.43912327 3.6823506 -0.46787685 3.1245008 -2.063907 -0.47703648 -1.7255702 0.16408296 0.19443841 1.5268048 2.049366	N-formyl-L-phenylalanine is an N-acyl-L-phenylalanine that is L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a formyl group. It is a conjugate acid of a N-formyl-L-phenylalaninate.
91820561	6.608786 21.810163 4.439045 -9.154761 6.98936 -26.449324 -4.354602 17.067444 2.876697 14.847798 17.501501 -17.014254 0.58071685 8.004345 5.130739 -9.952921 7.425559 2.7847645 -37.158356 13.879708 -20.492607 -18.328363 -18.759592 -22.30067 -17.851067 10.569222 4.9854336 22.216017 -9.962653 -15.371596 0.18359621 -2.1583562 3.5006783 18.218597 23.31305 10.386918 1.5997922 24.889265 -0.4136328 5.9274983 -12.180305 -3.79874 -5.7906814 -8.481933 -23.685753 -0.51018065 5.544227 1.443259 -2.724898 12.259173 23.65689 1.4340222 14.999823 13.770887 19.732073 -8.963007 1.984135 -1.28651 -7.116498 -14.819489 3.6941845 -17.00926 10.583968 22.82065 -1.9341755 -0.8580954 5.465829 1.8559844 7.6216764 1.7074431 1.3010343 7.009963 -22.443247 11.967927 -1.2449915 2.8858168 -19.056602 12.894482 6.7052474 7.0820866 -11.643275 -9.839231 -0.16076788 13.229671 2.9581087 -3.0147665 12.969934 7.0309153 22.573706 -14.088799 -3.3728728 1.6704546 11.841153 3.0878618 -6.3940687 -1.9415376 14.7162075 -2.6846426 8.2925205 7.1174297 13.302653 10.412993 -14.597886 -2.2765045 -5.150111 1.0538687 2.4537346 0.5976412 10.065486 25.676758 -19.33422 -0.73987293 -16.645893 -4.1188765 13.517998 -3.3759193 -4.8390155 4.03603 15.782952 18.610071 22.649105 0.54436266 -26.79815 -0.3272785 13.359338 -29.883574 31.802544 19.745205 -4.01147 23.873375 18.563509 -3.7764146 -19.087473 20.70483 30.050642 -2.169886 10.516103 1.9215894 32.96863 16.38205 -4.324953 -4.2656584 5.4424024 19.134842 32.574757 -31.003819 -9.870327 31.707384 -28.35059 3.8398008 16.923885 -0.3292974 -27.226315 6.3152065 -10.16296 7.5061545 21.440678 26.147657 31.394503 -12.857243 -19.238098 3.4733665 -24.29981 -13.034933 12.957531 -9.7188835 32.154312 17.45614 -17.262331 1.3617241 8.021278 16.034073 11.550712 -5.7241435 -0.1338157 -6.4057856 31.020266 11.190994 -8.007236 -9.503849 2.2009122 -1.7491039 -9.479116 -2.1714158 19.269817 4.0715446 -3.838689 -4.833786 5.5712166 3.2478764 16.6105 18.286325 2.2723885 -5.9944983 -4.6880503 9.578989 4.0662537 -0.3744704 0.8778519 -0.39782822 -10.877555 -10.315848 13.924463 16.917135 3.8646371 -1.6169094 2.8996193 -4.6082835 12.266664 12.215604 2.3844438 4.8144407 3.8793943 -2.2650485 2.0898952 10.6858225 -8.670184 6.8414645 16.964405 -3.4461026 -5.3666 -4.94032 -10.399656 10.645857 -25.69346 -8.323683 -8.802802 1.3794549 -1.8248487 2.7140162 -0.21979678 13.245912 -9.1221285 -7.320798 -0.35785097 1.7266909 22.496845 -4.1491494 -5.9684234 -5.5306106 4.285361 -1.9113662 -0.047155246 -6.7876387 12.6261215 0.2715196 2.0832229 -10.407632 -6.183163 3.7424128 17.218307 7.4262657 4.246199 2.01947 -1.4608699 6.338301 7.927585 -24.570038 -9.62202 -5.3555436 -2.6481755 -12.404606 -5.6600437 -5.091 8.225583 -3.9769235 10.0794115 -0.8104978 12.71891 -7.9789042 -3.7134945 3.4551811 13.273575 -1.1927962 20.231329 12.453714 -5.4023294 -14.288433 3.6733222 -1.1110805 -2.4444416 -5.244553 -10.070191 -0.40107372 16.100819 -6.9151855 0.16917944 -6.403567 12.698735 -0.99352825 17.791714 -2.7970324 16.629395 -4.972016 4.718074 -19.22568 1.3480641 8.304083 8.439132 9.711972	(14Z)-hexadecenoyl-CoA is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z)-hexadecenoic acid. It is a conjugate acid of a (14Z)-hexadecenoyl-CoA(4-).
5287609	-2.291392 9.533513 2.134465 -0.733607 -1.9136055 -27.502995 3.6154222 -0.22731096 14.608612 3.7304628 -3.4832447 -5.9685087 -12.044443 6.32123 4.6514297 -2.4682734 5.945788 -8.550348 -26.13416 13.769776 -7.7802835 -16.542814 -11.12768 -7.562741 -9.715685 3.8764026 2.3386302 6.026903 0.82143813 -4.5523953 0.42895567 0.36645597 5.6979423 12.652136 19.695673 2.000439 -4.8722973 10.472526 4.201013 3.041597 -14.53764 6.2268667 -2.7439086 0.56606144 -3.7995071 0.47709888 -1.5050972 6.2940283 -3.8790076 23.35703 8.028821 -2.4449532 9.99001 2.3965502 17.994757 3.3496845 -5.8529663 10.545954 -3.96273 -1.5914874 5.716653 -9.030951 0.48025098 7.2166786 -10.288149 1.4783766 5.437017 7.236433 -0.57867575 -7.8669205 2.536729 6.5783424 -12.120153 3.5023646 -0.3385676 -10.861802 -20.909601 13.283888 0.45527077 5.974023 -10.35528 -11.700771 -5.7143555 5.48117 7.254943 -4.377462 6.6227717 4.7201366 6.5028925 -3.2698731 -1.5117091 -2.3747573 -3.355046 6.2175665 -2.4578702 -6.4305177 9.102284 2.8005705 -0.33560607 -6.2840753 10.141228 -3.6600533 -16.004751 -0.4904647 11.982431 5.224325 -3.744508 -0.06928012 0.13296676 3.5463502 -8.196747 6.3793445 5.034016 -2.474574 15.042102 -12.386856 -3.3055816 8.577144 12.736116 9.967164 10.336164 3.0004966 -12.325144 -7.5371633 7.0153303 -21.3018 19.708258 10.178829 -17.222532 8.189263 -0.42240858 4.283125 -13.278267 17.566526 27.15988 6.052641 6.41096 -2.9037802 19.26221 15.2935915 -8.629966 -1.5520332 4.9153585 4.7527156 25.433592 -10.370039 -10.152524 16.720535 -12.903885 3.1590521 10.898453 2.914374 -8.617534 2.27474 0.96914935 7.9216337 23.147655 8.408207 20.641598 -6.343143 -23.360758 1.9991738 -8.073814 0.27078432 4.8486423 -5.1021876 36.371597 9.733229 -13.74558 -2.8509538 9.333193 12.352636 10.031015 -1.1532326 -3.2410994 1.9014723 14.890026 14.27123 -5.113633 -0.13798368 -10.987104 1.305314 -15.938757 -0.62392277 1.9926612 -3.7898521 2.4659753 -10.29289 3.45752 -1.7203065 10.48707 6.1441693 5.465349 8.044093 -0.036995474 7.607049 5.3775334 2.2052386 1.8277528 0.4069693 -0.8816502 -0.51317984 6.526696 17.274727 4.5941195 0.21620303 -0.19853061 2.5731585 1.3918025 10.473827 2.530312 -1.8363658 -9.059524 -3.7721105 -1.3916361 9.162201 -3.8772578 -2.0176287 5.913985 -6.7399898 -3.7380548 -3.6207156 -3.0603263 11.055754 -4.854065 -12.459604 -10.520607 4.690434 4.9589276 4.045984 1.4699641 5.6862755 2.4265018 2.7537658 -2.7914746 3.0397146 12.367813 -0.9138069 -14.837822 -6.868517 -5.7668033 -2.9644506 -4.3372884 1.1012826 7.755686 -0.016778238 3.1383274 -7.171873 -4.30735 -5.1199307 6.3299165 3.4135273 -9.909679 8.172943 8.080023 11.729338 2.1323743 -17.692755 -5.405156 5.7534804 -9.255856 -6.4904785 2.7490165 0.95447445 -0.08659836 -4.1808543 9.489859 4.6829185 11.044383 -1.3796964 0.13893661 1.8000621 3.0300767 3.346106 17.10769 15.652452 -2.6584373 -7.71634 5.3408413 6.9570084 -0.13209604 -4.086156 4.953314 -0.89541 10.100603 -10.528565 -6.99055 -4.890186 13.850972 4.2956777 7.179519 -10.049073 19.337488 -2.7275941 1.8587227 -17.81742 -2.0930424 -8.015334 11.4547825 3.845767	Alpha-D-GalpA-(1->4)-alpha-D-GalpA-(1->4)-alpha-D-GalpA is a trisaccharide in which three alpha-D-galactopyranuronic acid units are joined via (1->4)-linkages. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate acid and a trisaccharide.
45266708	-3.5818586 12.825195 2.64931 -5.073694 1.6516144 -29.834265 -8.130637 4.432543 6.9816775 5.387821 12.728986 -16.798288 -4.4539375 20.545828 13.640901 -3.7611563 10.24415 -4.705378 -36.82892 16.860645 -10.308241 -18.43118 -6.8708506 -14.917384 -6.880476 1.6134356 0.99192524 16.85576 -3.2565625 -9.215953 0.66926 -2.1288507 8.393506 11.191368 16.232414 5.9810243 -1.2019799 11.217264 4.2578745 -1.8826112 -11.563175 5.849145 -2.443812 -9.09722 0.98034847 -2.933329 10.606338 -0.60142255 1.0990124 24.0914 15.772496 -0.9858146 9.329904 5.7389736 9.436947 1.8056173 -11.783792 1.5626715 -5.7895083 -1.332921 -2.6820593 -7.538784 -3.7647934 5.56918 -5.3427634 0.7889433 3.9706125 4.5231996 -2.3273113 -2.386685 6.678726 2.9213183 -8.332084 6.145084 -3.984182 -10.235911 -24.11206 25.137247 10.482286 13.443665 -4.341108 -12.94017 -2.7065918 2.02706 4.6667366 -2.9927037 5.019023 -1.1931623 19.510265 -10.148551 -2.6717348 -12.282409 -0.74859416 2.0001721 2.5683584 -4.669771 9.731728 1.922901 -8.651412 -1.4799465 6.4737635 -9.727311 -20.105278 -3.5830507 13.848502 6.5989437 -0.1831217 -5.744217 6.1979246 1.9797664 -10.799101 1.0697825 -2.019614 -4.609863 23.352793 -12.66413 -2.261179 3.629685 12.639717 15.972116 14.7215395 0.6025902 -16.325407 -7.8176985 16.265732 -26.658133 18.586245 16.17815 -15.590043 8.491255 2.9110496 3.6865509 -20.207985 10.866249 31.553886 13.0704775 2.0363653 -10.422304 16.240086 21.382977 -9.925447 -1.1488119 1.6062696 9.368701 33.538883 -17.355318 -9.372443 13.532415 -17.62707 2.9660032 21.242487 -2.9427664 -26.771465 6.2343163 -5.435757 9.664491 20.578087 8.3341 15.756333 -15.809887 -17.011372 2.175514 -8.56757 -5.325478 18.93677 -5.182444 37.56132 12.8751135 -10.077239 -5.8859506 6.353897 12.417424 15.62501 -4.929063 1.4540083 -0.38778508 17.327549 8.978479 -9.177791 4.2584586 -1.3952394 -2.0164452 -21.96812 -5.1311626 6.171191 -5.047968 -6.3378754 -2.8573499 -0.72570926 -0.3663851 14.156799 2.4439821 4.0246396 5.977396 -8.133337 5.6233788 9.254323 -1.3652576 -0.35313797 -0.95442677 2.8066225 -13.097754 7.7104416 13.774016 3.4235754 -1.561769 -4.741792 -3.9217181 7.7789316 8.472657 -0.65602946 7.7425084 -3.7385805 -3.130669 2.8700237 8.215895 -3.517406 4.940172 3.7038734 -10.810808 1.530168 -12.18529 -11.265182 4.0714455 -11.81263 -7.828033 2.2891934 -1.8609395 6.8036227 -4.252177 6.0980196 16.509676 7.3997664 -2.8657346 -9.465577 -1.4246066 6.5465617 0.7294036 -11.363465 -8.7417345 -2.8715248 -11.305539 -7.492655 -0.7211794 9.540967 -0.58540285 4.746728 -6.5007195 -7.1951675 2.2091103 5.185952 13.128935 0.04448302 4.7561135 0.05389616 6.361067 4.443562 -19.28068 -4.7650495 -7.3744745 -6.5686965 -11.891665 -6.4344764 5.400577 -10.067266 -3.2225652 5.4009356 4.075528 7.3348083 5.670924 4.9043097 -3.484457 0.30432132 15.623283 24.863062 10.069681 5.240775 2.4544365 9.266491 3.8599832 -11.419588 -12.774075 -5.9184327 9.796558 15.074623 -11.855067 1.7281322 -5.94476 19.497856 6.734828 2.972843 -1.9962306 23.299583 -4.0062375 8.279211 -16.437887 1.9463636 -6.6969914 9.213412 9.671786	Pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine is conjugate base of pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside. It is a conjugate base of a pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside.
54675781	-0.09864879 7.2861056 -6.601027 -4.7137685 -4.3623977 -9.111895 -5.9955826 3.4125838 2.1334567 2.660924 6.7173424 -9.955308 -0.52692604 12.866496 3.4493034 -2.9173262 10.600688 -0.3056234 -17.297657 3.5860531 -1.3479799 -10.051867 -2.097626 -3.2853775 1.5288169 -3.0645804 0.8399765 10.996241 -3.4303505 -5.869665 -1.4995853 -3.033413 4.12194 6.294366 4.051026 4.135378 -1.7857616 3.9852822 -0.4805912 0.44290715 -2.8165553 2.4596224 1.5516882 -10.416914 -1.3087984 -1.5736759 5.4251795 -2.5318818 -0.43960795 6.5639257 6.991503 -1.9663091 2.0977523 6.3059864 -2.7553787 4.1473236 -7.569203 -5.8294034 -4.5333834 -2.2831237 -0.37914014 -1.19393 -4.3342404 3.0062318 -5.0974193 0.6223399 4.206829 8.871383 -3.668612 6.9912353 3.5490818 0.036847744 -4.735943 -1.2716397 -0.6328703 -6.193484 -6.5745134 11.313583 10.110763 13.650227 -0.6266153 -6.657369 -2.273841 4.5780754 0.037235305 -2.4345267 0.15379006 -3.6848595 9.440694 -6.3748393 -1.4491421 -3.4107034 -2.160133 0.03788631 -2.5580585 4.317947 1.2129804 1.9442856 -7.0694866 0.27126443 0.97514373 -10.909909 -13.015015 -1.644487 8.442352 0.25503704 0.8332061 -4.8090544 -1.3863047 -1.9904461 -4.536382 -1.5678157 -2.3065412 -2.3538864 11.182864 -3.9014137 4.549636 -2.5063686 2.7660697 10.358434 2.5362983 -1.1415902 -8.007696 -1.876092 6.9632645 -7.344302 7.409543 4.2295914 -3.3600812 3.5234609 7.367354 1.1184447 -10.306176 0.8456589 15.057867 5.2378244 0.51106405 -1.5275431 6.054704 12.325818 -3.1809905 -4.961231 -5.3131976 5.1400523 9.076739 -4.6346493 -4.705781 3.0178797 -7.902239 -1.6048974 8.84439 -2.4600954 -19.780462 3.3240266 -3.3955517 -0.22717187 9.864918 2.5808187 -2.159635 -8.450551 -4.183647 2.6311104 -2.5030406 -4.927501 6.253488 -6.742881 14.664328 5.7049932 -5.462752 -7.7908025 -3.4620013 3.8678415 7.816084 -3.5288572 -1.2131624 -1.9503924 4.804199 2.2469258 -3.0721016 3.7107668 3.8442683 -3.5818317 -11.298658 -4.9320173 2.3595963 -4.558037 -8.512537 6.04477 0.63915956 1.2908484 6.3738008 3.284919 1.4265959 -0.4848311 -7.5870166 0.27675867 7.7022805 -3.4536622 -1.6013433 -0.20522758 -0.59772253 -12.418232 1.0089778 6.5875006 1.2807196 1.8281571 3.3388493 -3.133163 8.212065 4.0537915 0.19679365 8.681913 0.07983993 -1.8157297 5.421271 0.729537 -0.33292985 4.521835 -0.52134955 -0.39862671 0.975976 -8.533398 -3.9912791 0.63354474 -6.7970967 -3.7590654 6.0769544 -5.933395 1.5077078 -5.584937 5.466413 6.838446 2.576522 -1.8042285 -3.5631945 1.1662853 -1.2986488 -1.9043869 1.5780563 -5.669907 -0.7593173 -6.279349 -8.085285 0.56009334 -0.3728139 -5.53768 3.233384 2.6736317 -0.33990836 -1.6840459 4.835814 4.3444476 -0.40723214 2.391107 -3.0062995 1.5305068 4.490524 -5.7977633 5.027192 -5.8729925 -0.17597027 -9.395565 -6.0401535 3.1149752 -6.3772383 1.1562839 2.2891545 3.3690412 1.0996076 2.0948632 5.2943983 -3.216331 0.9364168 14.777522 7.1389055 -1.9613855 4.150568 8.426486 -0.22017445 -4.600166 -13.546938 -8.534265 -5.411035 5.6539927 4.7785068 -8.484504 0.9674734 1.9814022 9.783843 1.0537164 1.4909521 0.1087446 10.528807 -0.38784686 0.05466321 -7.7356277 6.502833 -0.85707 4.0432243 8.144116	4-de(dimethylamino)-4-oxoanhydrotetracycline is a member of the class of tetracyclines that is anhydrotetracycline in which the dimethylamino group at position 4 has been replaced by a keto group. It has a role as a bacterial metabolite. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It derives from an anhydrotetracycline. It is a conjugate acid of a 4-de(dimethylamino)-4-oxoanhydrotetracycline(1-).
7081594	3.253564 2.9704537 0.6480127 -4.029181 -3.3859718 -4.064321 -1.5420638 0.3880933 -2.1386807 1.1430819 3.4257095 -2.4360504 0.010714076 -1.6210977 -1.4551146 -0.6564457 1.368921 0.24435002 0.19235559 3.0197983 -4.6024637 -1.7532585 -4.0615063 -3.6143975 -2.7005854 1.4148197 2.2492666 3.5470266 -0.83132464 -2.0047417 0.7995351 -1.3567401 0.3665255 3.6251314 3.9434016 0.011556201 0.19623607 0.83870524 -0.021674711 3.8778534 -3.291922 -0.38601452 1.9619012 0.92246115 -0.55754757 -0.11025648 1.1074309 -1.117203 -2.148057 1.5366924 4.1390986 -0.684983 0.057273142 1.6595714 2.7637672 1.8541902 2.2097814 2.036998 -2.5678904 0.8232203 1.1172003 -1.1824211 0.37146655 2.9900913 -1.7589844 1.4297034 1.3872423 1.7473927 1.0586076 -0.5610107 0.08038021 3.8718076 -3.9937508 -2.260601 -2.0764246 -2.5069485 -3.1021721 0.7537083 1.2444682 3.0389142 -3.6546628 -3.3842208 -2.0609236 3.4934235 2.6043663 -4.13569 -0.5854366 1.2971241 3.8645163 -0.366417 -0.20133916 0.17769766 -2.5775557 3.6260996 -2.3373199 2.6155088 -0.65515983 -1.3085767 -2.3603845 -0.425475 3.0185444 -3.532861 -4.103474 -1.6479441 1.0839555 -1.2513186 -3.5517473 -2.9255092 -2.6015038 4.2277145 -1.5923837 -1.5312893 -0.23692703 1.9007905 3.1076558 -3.876438 1.2694805 1.1920458 2.3270726 2.516423 1.213884 -0.69581217 -1.5010258 -1.3169012 2.9697149 -4.0797267 6.4534407 2.9669015 -0.18784705 1.2212058 3.3497877 0.9242192 -5.8029375 4.1252823 4.039455 1.0063981 2.1878755 0.2200494 5.389424 0.9197024 -0.30160353 -2.0348163 1.2617438 3.4515276 1.9610596 -3.6739674 -1.0885209 4.05 -1.0042262 0.76392055 -1.5109233 1.2410496 -1.8564386 -1.131115 0.6993428 -1.8956923 3.436062 0.33476657 1.9390079 -1.4008673 -5.4837065 0.06401871 -3.2196684 -2.6857681 -1.8521905 -4.876789 5.7859488 2.2266595 -2.9273238 -0.5609013 -2.7277544 0.753733 1.5126835 0.2818172 -0.40807074 -2.098401 1.0968195 5.8502398 -3.213154 -2.769551 2.6525776 0.8811052 -2.5329628 2.1835947 1.649635 -1.4757186 -0.86897373 0.9745263 0.32172424 2.9952993 4.404016 3.4731557 2.200059 -1.6749492 -3.0550325 0.66501164 2.6258078 0.25341776 1.0792108 0.28419343 -0.5553379 -1.0994579 2.0545237 4.4562464 -0.6871945 0.17234519 2.8244708 3.1318882 -0.45314723 4.3118334 0.36710763 -1.4819798 -0.5365664 -0.19625266 3.0257165 1.8150594 -2.84927 -3.5912418 -0.49583238 1.88435 3.5710065 -0.42061868 -2.5919743 -0.22069074 -2.5979824 -1.5092024 0.14936869 -0.37602952 -3.6275268 2.069372 -1.4088442 0.15118048 -1.9512421 -1.0841691 2.7820876 2.1803443 1.2732254 0.48081374 -0.092707366 0.92917705 2.0160654 -1.3266486 -2.5080092 0.21482407 -1.0793612 -2.5474296 0.58458436 2.4019685 -2.7104027 0.16385078 4.255212 2.5426414 0.8846121 1.9259208 -1.3453964 1.6253018 3.883952 -3.5143855 2.2389152 -1.0098324 -1.2890369 -0.9655263 -1.2392515 -0.22005706 -2.6886353 0.010537714 -0.28256187 1.4344964 4.5506225 -0.3158729 -0.92971945 0.02511008 2.0796747 3.7887597 4.13317 -3.236471 0.48747593 -0.8148468 -4.10979 -1.5931759 -3.88386 -1.1367103 -2.394592 0.124056526 2.191725 -2.5399373 -1.3913443 -0.8769277 2.2186456 -0.92109114 5.1812 -1.1811807 4.003167 -1.5982039 -1.5999748 -4.614506 -0.8262279 -1.7176785 2.7620873 1.7380896	Pro-Ala zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Ala. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a Pro-Ala.
25058196	-1.3631568 4.9681625 -0.6101239 -2.0046813 -2.7890809 -6.5279965 -2.2506206 1.7373377 -2.5110173 1.265108 3.148496 -4.9139185 -1.1919336 2.1178782 0.14026836 -0.65690607 0.586022 -0.5978093 -8.477588 2.946452 -4.3304806 -4.327672 -0.93081677 -3.4312298 -2.8414717 1.3670919 1.9279329 3.6988664 -2.0302284 -4.604721 0.2906713 -2.9043932 -0.8396435 3.799933 4.0181293 4.2593045 -0.6826448 3.0541248 -2.0037696 3.1239505 -2.674897 -0.49120054 -1.0939561 -0.6831399 -3.7849698 1.4052262 0.65668845 1.6514016 -1.8414942 4.1117716 3.6697426 1.8345296 2.0282493 1.7547219 2.2203753 0.82394814 1.0330398 2.0686896 -0.99890774 -2.1071355 0.7322135 -4.388207 3.4743214 3.798983 -2.2756584 0.6691906 3.3871026 0.9469969 -0.3194595 -0.8624798 2.416767 3.7438638 -2.7393508 0.9845072 -2.2358315 -0.06804483 -2.9422896 1.5135081 1.005471 3.3002398 -3.4464319 -3.21251 0.18589106 2.432478 1.7911942 -4.292008 0.7089395 1.8320276 4.0797973 0.02289024 -0.648683 -1.7957343 0.13768023 1.4300301 0.8211844 2.9255161 -0.22973105 -0.16040693 -2.286778 -0.07652763 2.6118126 -0.15445285 -3.2958899 -3.9700656 0.12525855 -1.9964902 -3.4564905 3.4324226 0.055025063 0.19329983 -2.5664399 -2.6392868 -3.472232 -0.7856856 1.1950386 -1.2821268 -1.854842 3.0769303 1.7782357 3.298667 1.7611836 1.9866954 -3.4982262 -0.43521333 0.9739707 -2.4632428 4.1259713 5.506881 -3.1244628 0.264044 2.9495287 1.8563546 -3.009956 1.1912501 3.8391585 -2.410739 -0.98953074 -0.8782861 6.9437246 0.28118598 -1.5724156 -0.8184121 0.035730407 3.6234982 5.042998 -5.3814073 -0.97509575 2.2440517 -1.2074679 -0.09446918 1.0104237 -0.80126476 -5.829615 1.2443646 1.4848013 1.1801207 3.5171971 3.0861018 4.4427824 -1.2062801 -4.1940427 1.6967163 -0.22350958 -2.7092767 1.6365733 -0.43195164 5.560453 0.31096715 -0.68454325 1.4233215 -0.4697365 5.143309 1.743769 -1.3257587 -2.145636 1.2046638 6.269463 4.2696905 -2.4518473 -5.306532 -0.6768913 -1.539719 -5.1408596 1.5006514 2.4466517 0.67858726 -1.4763937 -0.45518336 3.3852563 2.3433478 3.5693228 4.2332726 1.5648426 -1.56571 0.59526926 2.0146298 2.5493674 1.3592813 0.6163515 -1.390227 -1.4749 1.2030212 1.8211288 1.6094172 2.6305604 0.16806486 -0.39651844 0.118431956 3.266128 0.58835006 3.2804053 0.057254806 0.6393204 0.037705168 0.22386171 0.4099367 -1.2840581 -0.7404788 3.0738018 -1.8990774 -1.5737839 2.0490193 -0.5122229 2.7093868 -3.7473092 0.579229 -2.4295022 2.2572336 -3.4481368 3.632821 0.21993715 1.3942575 -1.1937081 0.015361965 2.7835975 -2.804026 1.5492676 -0.37667346 -3.7172418 -2.6533165 -0.7999493 -0.57722706 0.86459327 -1.3669685 4.5128264 0.7005393 -2.5249996 -0.66877353 -2.259366 1.7248701 3.8467479 1.5511155 -0.10403067 3.8736217 -0.13503699 -1.6754901 2.912304 -1.1285759 -1.0085955 1.5546881 1.9515071 -3.08416 -0.31235933 -1.4845595 -0.5052893 1.6986306 3.1912122 -0.20186502 3.473883 -2.359806 0.83581746 -0.865628 -2.3151562 0.490176 3.9902039 4.3198686 -1.075251 -1.5656177 0.7265566 -0.027229011 -2.6104481 1.5573494 0.979923 1.997841 5.216961 -0.35560074 -1.5357866 0.650042 3.9017043 1.6652765 2.7814891 -1.1698866 4.5712624 -4.996081 -1.6370406 -3.6936269 -2.383616 0.25062743 3.1572828 1.5875736	5-deoxy-D-glucuronic acid is the 5-deoxygenated analogue of D-glucuronic acid. It derives from a D-glucuronic acid. It is a conjugate acid of a 5-deoxy-D-glucuronate.
86289170	5.743309 9.094066 2.8360224 -10.382068 -0.7502277 -7.417326 -7.716892 4.474102 -14.521242 9.770094 16.709415 -10.952028 5.453491 -1.0678715 0.27588624 -6.4827747 3.1619406 10.61764 -15.382457 1.1007156 -3.9258487 -2.533572 1.0398121 -17.428291 -6.362769 11.758858 2.305327 16.230213 -7.889126 -8.359616 0.29557276 -9.810474 -4.376428 7.1390796 17.661724 10.649013 -3.902538 18.922523 -1.8504981 11.386327 0.78198856 -17.171934 -2.2757335 -2.0184367 -14.2375145 2.9996245 -2.4207654 3.4420147 -4.089038 7.714188 13.546479 8.544076 11.692038 10.115227 5.697396 -10.940754 -0.74910367 -0.46954823 1.1401298 -5.6715865 -0.7307337 -16.155706 -1.9014224 19.517418 8.419362 1.0941246 0.9346936 -1.07479 6.9362116 -13.166133 4.3769126 -4.6625466 -5.761316 4.9675903 -2.5756364 3.973529 -2.3624096 11.4652405 4.832717 2.5474393 -7.7981625 -0.5319781 3.2905018 15.209673 3.8059616 -0.24881358 -0.12888318 1.4267231 16.718283 -12.553102 4.0607557 8.640127 12.382311 -4.6103506 -2.593927 -2.335304 -0.40147004 1.1049705 5.133076 10.060141 7.946575 4.191106 -8.297428 -0.96489453 -14.889652 10.069671 1.2383045 1.969228 8.2460785 13.063481 -7.446093 6.557534 -16.296497 -6.149904 -0.012720566 2.004592 -8.426206 9.579503 10.688164 15.177468 22.656843 2.34509 -0.5922453 0.65363866 12.176059 -28.338583 12.788372 20.035675 -3.8055048 14.318005 17.27388 -14.399741 -6.0035 4.139117 11.590635 -6.158621 8.347407 1.3788749 19.052183 2.8977323 -7.1740465 1.1679171 4.273648 7.828628 15.24651 -24.008535 -7.092253 17.156979 -12.413371 -0.8542669 1.0524971 -2.4896832 -13.805409 3.3918207 -6.810755 4.287393 2.9472017 14.7396345 22.776453 -2.8262913 -16.330082 8.06967 -4.779004 -9.802577 15.211785 2.4179676 3.6503522 17.088623 -5.5240903 10.755523 2.0851276 11.5523405 -1.9462554 4.5309067 -0.9662168 1.8131013 19.309505 4.76643 -14.497238 -13.185369 1.6617532 4.6664047 -6.3925796 0.41308895 11.989502 4.6078787 -5.74928 -1.202764 8.105175 13.777394 3.3087864 18.569822 -1.8446062 -1.6692001 1.2497507 7.4085817 6.356749 9.067104 10.002902 3.8223631 -5.1490946 1.4769933 4.5423636 1.681409 5.0375023 -11.884248 1.6701934 -5.237042 2.7729788 -3.1434076 -7.655009 2.246921 11.898581 -16.13167 4.8541193 -5.8695664 -3.4634807 -9.266568 10.803586 -6.824077 -6.2252674 13.567336 -9.868823 5.9974923 -28.387545 6.802252 -11.045555 -3.1076403 -9.956866 10.643718 4.662334 2.6086204 -4.9445977 -8.303518 3.5719604 0.8918032 17.969233 -2.9531374 -10.27082 -4.51493 -3.0341256 -4.444003 3.78246 -4.2803774 1.2405435 7.921469 -0.16685712 -0.53679293 -6.784745 18.25297 13.114788 0.8294637 -2.552457 3.5725873 5.5525894 -7.5697613 13.739885 -7.520163 -14.587289 -9.850115 6.0745063 -8.290057 -4.2223253 -7.168613 5.391824 1.7863016 7.0505614 -9.652679 13.949899 -4.2336354 -10.207725 -4.466454 1.4589334 4.912233 -3.627816 20.331808 -2.6714468 -0.44762814 12.749422 -8.778183 -10.85776 5.695387 -6.338678 -0.33368734 12.625062 11.730669 2.9050224 -5.3187103 10.494971 11.744039 10.175131 3.9884124 7.7539444 -0.24598664 6.8910785 -4.7371716 6.953657 0.6427089 3.836018 4.716002	(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid.
23427218	-3.2355282 7.9799185 -4.73798 -4.883114 -2.1582987 -8.132933 -10.971651 3.667458 -4.2222657 5.631913 9.264616 -8.7579565 2.9512553 9.421222 5.480409 -3.9351382 3.1342616 0.5440432 -14.635713 4.777544 -5.9960732 -4.8099203 -3.2069745 -7.625949 -3.3510427 -1.0011883 1.6850982 10.789607 -4.122589 -6.2792654 -1.8275152 -2.6818423 2.2481172 6.3561926 3.5192132 7.0306873 2.3662536 3.2071145 2.3535662 1.432255 -0.10249984 2.4015286 0.016566768 -4.6085243 -2.8095503 -4.187443 7.4292407 -4.1244545 -1.156709 5.443021 9.352873 0.036568016 4.1989436 5.7836795 -0.6466713 -1.0582827 -2.1730027 -4.4516726 -4.3545685 -2.889398 -0.25289485 -1.2586213 -0.8734922 2.9836671 -3.708908 1.9732698 1.42199 2.919317 -0.70859456 4.341936 1.790557 4.6828556 -6.7135816 0.009404838 -3.4956753 -0.25237206 -7.685729 8.140348 7.2882447 10.332217 -1.3757994 -4.0503235 2.3457036 3.951769 -1.2457895 -1.8538737 1.8629061 -3.0343812 10.909436 -3.6999874 -4.4504876 -6.1534953 0.9425818 2.6791153 -0.5917879 3.1749377 1.1384466 -0.2628111 -6.1385927 0.30308563 -1.2850139 -6.5811396 -8.976796 -4.5670023 4.867494 -0.4058882 0.13072196 -4.3369327 -0.23461045 3.171377 -4.1031 -5.2180448 -8.580875 -4.236722 8.257176 -4.4528446 1.8974272 3.3059564 3.1871307 8.220845 2.770997 -2.5311983 -6.4357185 -1.4627875 8.928201 -7.6487064 10.70667 6.6688976 -1.4733876 3.8294382 8.325255 1.6324606 -10.25192 3.0742118 10.270635 0.9545668 -3.4321413 -4.1270146 5.9010496 9.019834 -3.2197058 -2.076569 -3.5035648 8.133607 8.4957695 -10.541775 -2.5049906 1.903126 -8.750676 0.3653031 6.700793 -3.1413212 -16.295527 4.489112 -0.1095351 -2.9394336 5.5077 3.3695097 2.2190611 -10.474585 -2.6373465 1.7986122 -4.9480653 -5.6227045 6.2195024 -5.156731 10.591694 5.116626 -4.377863 -3.7427607 -3.5832243 -0.5370408 7.1498833 -1.0604823 1.0654776 -4.3690414 4.6384816 2.5147817 -3.962239 -1.6250001 7.2718062 -1.3348523 -6.649842 -1.5963099 4.5704317 -1.4267107 -9.023331 5.40969 -1.507443 1.2259256 9.741053 0.9600212 -0.14102407 -3.8884811 -4.199296 -1.0206773 5.538534 -2.0209363 0.036978096 -1.5449829 1.960262 -9.047818 1.6188947 4.8188486 -1.6264095 2.7875109 1.8726301 -3.5199773 9.75384 3.1295404 -0.06851986 9.038141 5.000793 3.398242 6.2815313 4.628793 -3.3947415 2.9474955 -2.4058683 -1.0648845 2.852174 -9.763228 -5.599687 -2.0636292 -10.227188 1.4275215 8.62191 -2.9121168 0.8355417 -2.2533376 -0.28998253 9.395107 1.9225912 -6.330434 1.2392147 1.5114218 -0.7333423 -2.035148 1.8885908 -3.0460954 -0.2723912 -4.3186383 -3.5935645 -2.1683044 0.3945461 -2.6880248 3.6962917 0.32074913 -5.5583534 2.090689 5.862412 4.563358 4.0501957 -0.48899898 -5.6771975 -0.77198327 5.051188 -4.476281 2.311163 -6.305652 -0.46407846 -5.1809077 -8.273353 5.0059805 -7.2459517 2.4454226 -0.31351185 2.3753276 3.035592 3.938611 2.4802313 -2.243577 0.8297486 9.857425 11.051263 -4.9054794 4.4035954 4.8189974 1.1549648 -2.6432707 -9.602188 -4.8173976 -3.4696226 7.1101556 5.331417 -2.9286928 2.241286 1.6021678 5.1250772 -1.6090164 3.795354 3.2956343 5.9617 -3.6990204 0.01700218 -5.8134184 3.179482 2.8501031 0.1784138 4.6090207	Cystodytin E is an alkaloid that is an enamide obtained by the formal condensation of tiglic acid with 6-(2-amino-1-hydroxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enamide, an enone, an organic heterotetracyclic compound, a secondary alcohol and a secondary carboxamide. It derives from a tiglic acid.
97774	1.6828036 4.0755715 1.8626181 -5.5012903 1.7066658 -2.8703218 -2.2263825 3.499033 -3.8476999 2.3154733 4.6977725 -5.9851527 -0.7693134 -1.9076302 -1.5322201 -2.258083 -1.6579335 3.0699189 -7.7609806 0.13815509 -4.903054 -2.957003 -0.14075059 -9.39033 -2.1293774 4.7747517 0.2961464 5.8987947 -4.11386 -3.6709394 1.4127966 -3.4957309 -2.0138347 4.3817754 5.1821065 4.402329 -3.6604698 10.875203 -2.5067704 3.639867 -2.5519638 -6.163669 -1.1377392 -2.1259785 -6.497577 -0.03766512 -1.4018489 2.6425939 -0.048188806 6.458297 4.88379 2.6574981 4.013167 2.8199282 2.9733648 -4.930154 2.0628796 -0.14225075 -0.1579578 -3.2463493 -1.3155556 -8.324809 2.6001387 9.506385 4.698931 -0.13658436 0.5341145 -2.4946368 1.9860371 -0.2915717 -0.5727323 -0.68525004 -2.7349355 4.2956166 -2.102077 1.0354242 -0.7751159 5.3036056 1.0962453 1.1834314 -5.298476 -1.2711604 0.8519257 4.101961 1.6180156 -1.017411 3.7652476 3.440758 11.174899 -3.6425161 1.3116335 3.556365 2.8702946 -1.5063792 0.7460856 0.17653179 0.72456497 -0.1290743 4.138678 5.515339 4.571325 3.1929543 -3.797018 -1.6056864 -5.377018 3.2175946 1.0174638 2.3423085 1.8058536 6.786277 -4.146273 2.8981557 -6.2016625 -1.3972418 2.3396943 -1.0860579 -2.5007763 2.9297936 4.108936 6.665423 8.154999 3.1548185 -6.683838 -0.84821045 2.618421 -10.51679 5.904521 7.8048506 0.25134128 4.585969 8.317385 -4.800067 -3.5272803 4.5195913 5.8448524 -1.0863297 2.2369232 2.2882936 10.589874 -0.061728317 -6.362141 0.74666345 0.17690614 3.3494232 9.278064 -11.193827 -3.4768052 8.919916 -6.2684274 1.9422275 2.923045 0.8862721 -4.770463 2.2860055 -4.0482354 3.153179 5.190222 8.626005 10.998638 -0.82831675 -6.9074917 0.4813052 -4.7459598 -5.326439 6.4891725 0.9075447 5.823769 5.2796655 -3.707914 6.306754 4.0862246 6.932055 -0.32143936 -1.13392 -2.5188673 -0.414851 10.873376 4.591309 -8.749083 -9.934816 -0.18254884 0.8717462 -4.2122307 1.073149 5.09136 3.23685 -0.3579067 1.0530596 4.149882 5.82787 1.5688484 9.152672 -2.7259333 0.44765946 -0.118444026 0.99724376 0.27284127 4.771795 3.1969419 1.341568 -4.497211 -0.681589 2.4429324 3.321313 2.3331137 -5.2131944 -0.69886637 -0.39433998 -0.9625158 1.3268664 -2.8883426 -1.4049162 3.0138135 -6.3393335 -1.2365482 0.20269705 -4.9627814 -0.41529557 6.442866 -3.2406752 -2.050925 4.151637 -2.6379595 4.319042 -13.539809 0.5848607 -3.6751325 0.99839485 -4.117829 4.694566 0.41619146 1.9351704 -3.3761806 -3.714318 1.0117754 -0.24713567 8.290925 0.9834898 -4.299761 0.34300286 0.39081174 -2.0962117 3.2806072 -2.5179644 4.853438 2.7353902 1.3465055 -1.9966886 -2.5746047 5.6633215 4.0481954 0.041124135 0.10385242 1.0589775 0.984255 -3.1574318 4.0049644 -6.6696563 -4.518456 -1.9409819 1.2214704 -4.0541716 0.4411989 -3.450688 5.3234744 -0.42737877 0.7217101 -4.63572 5.5000734 -2.955137 -2.571833 -2.6034076 -0.025811963 0.41715455 3.1620622 9.342997 -3.0930967 -4.8816113 5.547604 -1.9535985 -3.1170204 -1.5168358 -2.3643913 -1.8976804 7.985573 1.8726254 1.0826019 -0.45082512 5.0532947 3.8088422 4.8764353 1.5421396 6.400567 -1.346193 3.525635 -7.218458 2.2666376 -0.1517901 3.0475097 4.4548035	1-O-dodecylglycerol is an alkylglycerol that is glycerol in which the hydrogen of one of the primary hydroxy groups has been replaced by a dodecyl group. It is an alkylglycerol and a glycol. It derives from a dodecan-1-ol.
118753574	-15.507845 1.9595886 -20.1456 8.037959 -19.145382 -17.079905 -3.6767027 -2.5234008 5.742032 8.871218 -1.7901489 -32.54908 -9.006475 29.831905 -10.335456 -3.904559 15.569427 2.8421266 -31.601606 9.58235 -20.595675 -10.823159 -16.859568 -12.770394 -14.880529 -1.1315469 0.22705725 33.83733 -14.140227 -19.752623 5.585328 -16.958277 0.93494356 23.76379 28.74149 4.5359755 -4.642766 -8.040014 -23.760946 2.733554 5.2421894 5.457316 -4.275238 -10.207941 -24.12379 -14.924496 12.433805 9.027996 19.337528 15.08763 13.120413 -10.31055 12.248422 8.002501 -6.3835726 -1.3595155 0.8200282 -4.177961 -10.955434 -11.051805 0.64200586 -9.326171 2.4001625 28.175415 -9.030133 -7.1897187 22.496328 24.340815 2.6688166 1.2149699 -7.924541 10.803956 -22.584202 -8.719673 8.604995 -16.815338 -21.080162 30.668482 20.80412 24.640621 -0.8518105 -4.4691596 -1.0201285 29.306429 2.4763193 -5.8675184 17.968477 -5.793203 38.19963 -28.497519 -9.476681 -4.6231422 7.2568326 2.0767636 -18.362226 29.079584 0.80955887 14.285533 1.3238323 2.2073572 -3.5682075 -13.488316 -24.11038 7.915507 17.726349 4.7620068 1.6851202 -5.2954144 -14.284176 30.929407 -10.533985 -18.23445 -28.176271 -16.825857 24.741219 -6.6214185 6.7721395 10.301311 18.848194 21.04615 -0.08340548 0.4797781 -17.468748 4.7764616 16.31206 -30.782516 44.46773 18.533588 -1.7563993 26.253633 26.703209 -16.074871 -31.18315 18.086105 33.2797 0.46309975 18.015488 18.25319 20.518625 23.965797 -13.356411 -9.525155 -8.001614 13.743075 29.775593 -7.796948 -14.492507 25.510693 -18.440384 -7.239753 5.979222 -13.967958 -54.755672 11.044321 -2.857608 -16.911963 20.757093 14.38215 20.549534 -18.519535 -17.018309 10.140633 -42.669216 -13.332722 -0.9622531 -14.198157 40.126858 27.062925 -18.085634 -19.844112 -0.6559419 29.975534 20.920795 0.9463233 -10.468401 -22.205048 13.805166 40.172802 -18.814026 2.792841 1.64609 1.9707674 -11.746418 -14.267993 18.205975 -21.447844 -3.0047896 25.996983 11.115129 9.396958 17.76995 15.223367 8.919986 -5.1917644 3.3549535 10.548051 3.1453736 2.920239 4.4756904 15.241606 6.26136 -18.313816 8.331112 18.8429 4.3976374 12.794493 11.094703 -22.77149 0.5026135 -0.6691404 19.092743 -5.9696913 3.7194483 5.126513 2.1877284 15.602826 9.84918 0.7466341 -14.683746 -2.896283 10.989882 -35.746525 -10.008798 -2.8171492 -35.071724 -13.265849 -6.110262 -10.487901 -12.5397005 -0.1692707 10.072434 10.130383 5.1156926 -0.21158601 6.725938 -5.6993375 15.024823 -1.2377651 -2.5617142 -9.284451 -7.831922 -15.001258 -6.391759 0.8465193 5.0895042 -3.785105 5.0432415 -0.18684322 -10.035726 -8.015234 33.24419 20.686478 -4.5627484 8.217273 -13.745823 8.794718 12.599446 -16.100422 -3.7827933 -0.32533592 -5.052435 -8.543784 -30.722559 -4.193509 -13.975082 5.0919166 4.4596415 3.8835304 16.775923 12.587966 9.071368 -32.73986 -10.513336 18.22691 23.46171 -9.524143 5.8643556 7.384606 -14.208106 -23.068779 -43.647278 0.42491582 -21.433931 18.255543 20.807652 -14.136613 -16.738216 3.1343665 28.278023 9.242966 4.0658536 -9.73099 44.117462 -22.089235 -5.8065233 -31.900496 3.018477 0.5490476 -5.555266 11.972517	Cyclosporin A metabolite M26 is a cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has been hydroxylated at the carbon bearing the two methyl groups and in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been hydroxylated at position 8 while the hydroxy group at position 3 has undergone addition to the double bond to give the corresponding oxolane. It has a role as a drug metabolite. It is a cyclosporin A derivative, a member of oxolanes and a tertiary alcohol. It derives from a cyclosporin A metabolite M8.
4727	-0.10601917 -0.051746346 -0.8837947 -0.59373987 -2.8518991 -1.6363575 1.099045 1.3836324 -1.1715709 1.5665157 1.8670201 -1.9482543 1.0616937 0.60084146 -0.28073826 -1.4744103 2.2203274 -0.48830816 -4.2526336 1.9769126 -2.593204 -2.1853437 -0.7024217 -3.0992553 -2.2248263 -0.33043632 0.65551454 2.4107747 -1.3714001 -2.1286259 -0.2974571 0.14419878 1.7066009 4.2291164 1.8049551 1.8113891 0.7603378 1.037294 -0.012080463 2.4223478 -0.9547672 0.723081 -0.6277339 -1.3599217 -2.3483276 0.66046154 1.4247762 0.02468089 -1.3072107 1.5705647 1.7778927 0.63983893 0.49736512 0.95202994 1.4220058 2.5310965 0.49272588 -0.5463176 0.05410266 -1.8049555 0.98970366 -2.2952242 2.6969628 3.8167474 -2.3012667 0.7867471 2.0026567 1.1230857 -0.121978454 0.70813 0.23314528 2.6115913 -3.4041743 0.3607203 -0.33437288 -0.13524893 -2.060142 -0.15304436 0.8195586 1.717006 -1.4762151 0.0011485182 0.072403595 2.863941 1.180784 -2.251752 0.09656903 0.870744 1.7616642 0.42128995 -1.2038695 -0.86116314 -0.0116921095 2.3235965 -0.2981245 2.0690644 1.2376968 0.39982814 -0.23636648 0.62304044 1.6132004 0.77702343 0.7002125 -0.6594254 -0.574214 -1.1309426 -1.3718786 1.8994803 0.07402765 1.7852677 -0.9725959 -2.164618 -3.0403755 -1.3414527 -1.3806028 -0.22619937 1.0406388 0.8154535 0.77125436 2.0962818 -0.54192924 -0.10770888 -0.93398434 -0.36908358 -1.2018704 -1.6499548 2.9008574 2.5080984 -0.20616037 1.6308775 2.4745975 -0.6466857 -2.45448 0.95960647 1.4157491 -0.43365127 -0.8148528 1.1419061 4.3536305 0.0707576 -2.288572 -0.5542284 1.0370036 1.8218361 4.2995114 -4.370894 -2.633866 2.4814742 -2.0061734 1.2155669 0.15492748 -1.7160846 -3.33947 2.1555552 -0.031284288 0.7918359 1.1842678 1.4288403 1.667688 -1.035507 -0.57745045 0.32439163 -1.4705188 -1.3850161 -0.98790926 -1.5092348 4.111552 2.7652843 -1.1287738 -0.8612583 0.39389575 1.9572185 0.71117216 0.34781098 0.42440227 -1.2675387 4.7501082 3.1006072 -1.9976501 -1.4792979 2.6306453 -2.5084877 -1.5972047 0.65632135 1.918053 0.56041354 -1.4734894 0.16989017 1.2836804 0.7248113 2.6674862 1.6809344 1.3749866 -1.9861736 0.9598447 1.6600077 1.0068531 -0.69641924 1.0609152 -0.27792248 -1.6089997 -0.42002222 1.5112273 0.85862875 -1.5890793 0.016930178 0.21943617 -0.69211626 1.4837803 0.6049554 1.8971398 1.2082236 -0.30911046 0.999764 2.4740758 1.2842447 -1.9839165 1.2112064 2.4212103 1.2635406 0.703194 -0.13629834 -1.3523669 1.0661418 -4.6319423 -0.5088446 -1.9135582 0.9055183 -0.7436472 1.1689638 0.6346936 2.8882012 -1.5779742 -0.3527131 0.5893557 0.38732234 0.81275415 0.10502117 -0.121492624 -1.3390695 1.0153937 0.6452211 0.44883808 -0.39255127 -0.08297347 -0.6356416 0.113070495 -0.87934864 -2.2902641 -0.06287634 1.9376022 2.7586074 1.1154233 2.151466 -1.3681865 0.7135559 0.7052056 -2.3418214 0.6614377 0.8555666 -0.86704564 -0.17562653 -1.1944246 -1.2954962 0.121720456 -0.29639742 2.9155264 0.35942513 2.2323778 -0.7670246 -0.90168315 -0.34693512 1.5527357 1.6039758 2.202765 -1.7632431 -1.0953956 0.64092165 -0.9855032 -1.1759166 -2.6961527 -0.877373 -2.3680265 0.24984047 2.6772819 -1.6331606 -0.72905236 0.1470782 1.6515112 0.8894607 4.2374096 -1.5764022 3.0327206 -2.5881572 -1.2671351 -3.5423267 -0.28226933 2.158931 1.8041081 0.45917943	Penicillamine is an alpha-amino acid having the structure of valine substituted at the beta position with a sulfanyl group. It is a non-proteinogenic alpha-amino acid and a thiol.
5281125	2.1413307 3.3008678 0.89790267 -5.623617 0.67574835 -3.3148577 -2.404931 4.3855896 -5.2404637 3.778282 4.7283936 -6.527084 2.1316094 -1.8347839 -0.93149084 -3.8288984 0.66179806 4.8524957 -7.698936 -0.28486747 -3.0124626 -2.574278 0.52233577 -10.621838 -2.1095285 5.9544415 0.69955224 7.804518 -4.939144 -5.0600805 0.17886478 -3.9344068 -0.34415707 5.3949614 6.441173 5.5407734 -3.4823952 11.034882 -1.369575 6.275789 -1.2426813 -7.0725355 -0.43972677 -1.7604727 -8.478103 1.081806 -1.7516431 2.4626768 -0.94866276 4.705682 5.4454074 3.5095506 5.3532004 5.541381 2.8184805 -5.845972 0.49848387 -1.0801977 1.1393445 -3.2267082 -0.76839757 -8.891764 0.38313642 10.74795 4.382649 0.62106377 -0.28612316 -1.1359305 3.4632578 -3.1842191 1.1267912 -1.4723824 -3.8922007 3.934591 -1.426615 0.43887985 -0.9798832 5.2136316 2.0526273 0.9095099 -4.9664574 -1.3167806 0.84112084 6.8463297 1.4765763 -0.5089154 1.1178339 1.954519 9.365528 -5.6981573 1.9863466 5.4501777 5.841723 -1.108398 0.27371693 -1.1356579 0.7160679 -0.21216403 3.9812982 5.2621355 3.7453194 3.0349119 -4.6180973 -0.84030175 -7.115482 5.116165 0.7103498 1.0590928 3.5003831 6.978242 -3.7762194 4.531476 -7.6833057 -2.416629 -0.3115545 -0.40597913 -1.7186251 4.21135 4.768298 8.372152 9.645856 2.7998154 -3.1692824 -0.3458389 3.7300804 -12.675067 5.639114 9.137323 -0.48522407 5.765229 9.366557 -6.2341747 -3.367436 2.6557636 5.8075533 -2.6206355 3.6399863 2.202464 11.64364 0.70017165 -5.3062644 1.2980053 0.7324468 4.2623835 8.4520855 -13.178614 -4.809155 8.495191 -7.3135614 0.9105878 1.237592 -1.0876333 -7.0406895 2.6966422 -3.641478 2.6931453 4.22247 8.330742 12.482105 -1.0961254 -9.488364 2.8535175 -3.9550443 -5.768317 6.384289 0.48413464 4.3603625 8.374328 -3.9946637 5.8952756 3.1646416 6.7189627 -0.60290956 1.6891806 -1.8903981 0.11027517 11.137602 3.8415525 -9.4149275 -9.153602 1.3108268 0.95818037 -4.0584707 1.2413177 6.7030277 4.0742435 -2.768173 -0.08490277 4.0667825 7.278632 2.1190763 10.50746 -1.8371161 -1.1477897 -0.06983622 2.2392972 2.4001884 5.512478 5.0016108 1.4208292 -5.175945 0.07382546 2.5906544 2.651314 0.82222515 -6.3525524 0.99462336 -0.5625447 0.9886783 0.19249693 -3.6438282 0.86776197 4.7920685 -8.606127 2.4886029 -2.6484208 -5.100718 -3.059195 7.359388 -3.3130105 -3.2319934 6.4143744 -5.141387 4.6860538 -14.981718 2.575152 -4.5918036 0.52301985 -5.2815366 5.645237 0.9147365 1.2640989 -4.001559 -3.8505657 0.64156616 0.6829771 9.190401 -0.43368036 -4.3012686 -0.6987845 -1.6720892 -2.3154488 2.1288135 -1.3239006 1.7217828 2.5009565 1.7452884 -1.624787 -4.083638 7.1138706 6.0735373 -1.1100768 -1.7273607 2.024686 1.7275554 -3.0963988 6.577334 -5.540402 -6.210374 -4.4928284 1.7762033 -5.18149 -1.8372738 -3.285293 3.484063 0.67529416 1.9938495 -5.7336655 6.4314384 -2.732109 -4.750797 -3.0056539 1.6499155 2.700003 -0.6106893 9.477001 -3.340724 -2.2294457 5.437152 -4.3246965 -5.6623845 0.9645064 -1.8968852 -2.0757618 6.698545 3.8595936 1.3111044 -1.5973305 5.9639482 5.586689 6.894913 1.461727 4.701806 -0.34335756 2.8668377 -4.8884816 4.750483 0.024833687 3.457589 4.1483335	Petroselinic acid is the cis-isomer of octadec-6-enoic acid, a long-chain fatty acid. It has a role as a plant metabolite. It is a conjugate acid of a petroselinate.
445713	2.2506416 7.1795993 -1.6741987 -4.674255 -1.5932293 -6.458583 0.030865774 6.044669 0.17570212 7.0551987 7.6088476 -4.508214 3.5417662 4.957773 3.2961242 -4.842362 4.4993587 0.5762472 -13.206864 -0.14056945 -1.7775645 -6.7408657 -6.7697873 -6.426344 -6.2145066 -1.24815 1.2142437 12.945154 -4.1567874 -4.7421556 -1.8573909 1.296042 2.519908 2.5577517 10.148908 4.2067013 1.4911644 5.4951177 -0.2040429 -2.4560306 1.7694223 0.6002394 -2.1002173 -7.9754763 -8.848404 2.7828336 2.3783994 0.23953468 -0.6073509 2.8301017 8.962637 -4.0107946 6.892493 7.8994794 7.494754 -3.3152692 -3.1426167 -2.5469685 -4.3360443 -7.579322 4.4052134 -5.393166 3.8955803 11.684944 -4.102857 3.4027164 2.1828203 -3.2446554 7.9508514 0.6697407 3.9103954 5.2817245 -12.649208 4.0315075 -0.86050606 1.4909935 -8.6232 4.096995 2.931894 -3.2182496 -4.418195 -1.409004 -2.9940977 2.047687 -0.2956878 -0.29175216 4.690185 -1.2451469 6.975056 -2.7234085 -2.1352255 1.2659069 8.031927 0.72275144 -2.3212054 0.33629602 8.759435 -1.7421241 5.9410024 -1.5269849 6.324707 1.7519897 -7.776676 -3.982815 -4.38971 1.6920104 -0.09197761 -1.6279888 6.000734 6.8043833 -5.7480946 -0.018670581 -8.168472 -1.1139443 1.2036251 -3.041347 -3.866658 1.5042336 5.126669 8.375996 8.253411 1.9929957 -0.65602434 3.8471653 2.265215 -12.796018 10.150698 8.989374 -1.8866578 9.3161745 5.0582314 0.59813285 -10.203728 7.187418 11.368064 -1.8379139 3.8049212 3.1703775 16.525507 8.888863 -4.387174 -0.26347926 -2.5359678 6.76862 8.568413 -18.86847 -2.109072 7.686037 -12.967198 3.3130324 -0.27572405 0.6278899 -15.275928 4.350391 2.5509405 1.2326171 8.120392 12.76104 14.101706 -6.156227 -10.997542 3.0443287 -7.308502 -6.0320897 2.4719748 -2.649408 6.5982285 7.052013 -7.7540555 0.5960793 5.8872657 10.815367 1.8717754 1.1582873 -5.662339 -3.8676834 13.344825 7.55915 -1.1288406 -2.949737 -1.7114602 -0.18175334 -6.892044 -1.0880986 7.843689 2.444469 -1.1136154 -1.3107681 0.21024632 -0.55150807 2.1300898 11.68269 5.4410176 -4.0183077 0.29545292 3.4182506 7.260554 -0.8917705 -1.8330418 2.9253805 -3.9900901 -1.1520193 6.7024326 6.40634 1.6853194 0.41018838 1.1787142 -2.5652137 3.899453 4.3418274 -3.340097 2.4286044 -0.93244934 -5.8671246 2.200887 -0.4122013 1.7239739 1.7568318 9.865757 -0.75677013 -3.0206118 4.861629 -5.02769 5.137089 -8.592929 1.3486665 -4.318659 2.790801 -0.5608633 1.2095615 0.95838124 4.2347865 -3.9232922 -3.6249194 0.7357452 -0.2573052 4.7944436 -5.692127 -5.2399306 -7.17356 -0.15403664 3.8188844 0.6162088 -4.110047 1.8563714 1.735091 -1.8157835 -1.2064044 -1.0887482 4.5719175 2.54912 0.027409473 1.2502166 1.0478685 1.5905654 -0.6203329 2.1872997 -7.7895803 -2.6448896 -0.65679467 -2.532863 -7.819069 -3.3522694 -1.0282476 2.293895 3.3279173 4.356139 1.8467827 2.9812152 -3.4000356 -3.1648037 0.100458376 5.167711 -1.8442206 3.9382877 7.618404 -1.9722776 -3.995596 2.9620733 1.2438918 -4.8175836 4.1804767 -7.794518 -1.7266939 4.8324904 -4.7815247 0.58262736 -2.1625123 7.695938 3.7874243 6.48888 -0.79696685 4.7325444 0.21580678 -0.13537505 -5.538008 -1.8647465 4.82648 3.9570737 3.8830168	2-trans,6-trans-farnesyl diphosphate is the trans,trans-stereoisomer of farnesyl diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 2-trans,6-trans-farnesyl diphosphate(3-).
5280378	-1.9733118 3.8906314 -1.8121974 -2.9443917 0.879446 -7.54673 -6.8398037 3.2185695 -2.5203767 1.6487044 6.4669003 -7.515447 0.32438976 10.274603 5.3734927 -1.9223372 3.7762542 0.9108304 -9.856355 4.589386 -4.087409 -4.1291585 -0.23858336 -6.011794 1.4998044 -1.1746292 -1.7727941 7.106338 -2.9473078 -3.125333 -0.31778997 -0.017075825 4.0832915 2.6666265 0.24775767 3.8716702 0.76419485 2.2662375 0.27957064 -1.1764392 -0.70395803 3.2728777 0.96822876 -6.3387637 2.0388887 -4.144995 7.82842 -4.287263 0.37314367 4.633427 6.436413 0.02373916 3.3471746 3.6909852 -2.3532872 0.6146753 -4.6624737 -6.1960816 -4.27523 -0.1760087 -2.4964666 -0.82967037 -2.9509976 0.99891984 -1.0646708 1.0128591 0.23000085 0.7550965 -1.152385 4.3131056 1.1062541 0.112566784 0.09348197 1.9072142 -2.0900521 -3.3615313 -6.2445707 9.371524 6.626866 7.4839277 1.5485109 -4.677449 1.0233593 -0.68255347 -0.059030652 -0.5152013 0.31761298 -2.6556027 8.740525 -3.7417855 -2.116387 -7.493081 -0.6052047 0.13391666 2.1524985 0.32426572 1.0858473 0.15505151 -4.841737 0.3498508 -3.5508058 -6.132749 -6.0817657 -2.6989498 5.615844 2.1403298 0.643054 -6.628957 2.2681715 0.1468707 -3.9108384 -3.1512334 -4.16756 -1.4595643 7.4801397 -4.2818656 3.012935 -0.48035672 1.9472036 6.3141074 2.975693 -0.764192 -4.537481 -1.4083675 8.264635 -6.572674 4.435507 5.64991 -2.2522426 1.5481049 4.275682 1.7008755 -6.141551 1.2506965 8.270604 4.465725 -2.2842817 -4.421973 0.6753741 6.5883923 -2.631503 -1.1416405 -1.6907907 4.709253 9.885358 -5.9931984 -0.67903453 0.50620633 -6.0872507 1.0309273 9.634952 -4.0355706 -12.18831 2.5101807 -2.8618188 0.94732916 4.4118342 0.18495737 0.83596313 -8.616474 -1.7241639 -0.21680962 -2.5056093 -3.383298 8.611661 -2.6997359 10.07831 4.473469 -3.1112409 -4.0522966 0.65420187 0.71205926 6.0659866 -1.9335126 2.1723146 -3.0003002 3.9520848 -0.10201754 -4.801344 2.0361528 6.1021657 -1.0134943 -7.289809 -2.9285145 3.2281556 -0.7852154 -6.1269546 3.0938916 -1.6536901 0.015402708 5.986389 -3.297913 0.47593904 -0.42751664 -6.033051 -2.7783766 4.243872 -1.067675 -2.236056 -1.5226729 0.9022993 -9.307557 1.404033 2.994744 0.5113152 1.5472271 -1.258592 -1.3402307 6.1139617 2.2683775 -2.0890195 6.571715 1.4754404 0.76460683 4.7730207 2.182857 -1.7075366 4.017094 -1.655854 -4.055385 2.2845657 -9.263688 -6.633734 -3.8997564 -5.8071947 0.19361408 8.640642 -2.8341436 1.8727084 -4.4625907 2.4617183 9.420618 2.965106 -3.1180038 -4.3149014 -0.62710696 -2.9878685 1.2009302 1.0205103 -2.1706908 0.4829167 -5.843557 -4.7504816 0.30337274 0.09266226 -2.9583018 4.2750335 -0.21072076 -4.3228936 1.6606892 0.86976725 5.132269 4.2468076 -0.9930782 -4.1475773 -0.2589701 3.008903 -4.521227 0.9834174 -7.2817407 -1.7425938 -4.339432 -5.501818 5.9127135 -7.467422 -0.7786052 -2.8623147 0.7937122 -0.4037607 5.2950373 3.0662384 -2.4633286 0.051771387 8.437298 10.93673 -2.9863522 3.9422677 5.123713 1.4906671 -0.28108108 -8.294197 -7.8135147 -5.206904 8.15423 3.8188963 -4.1094065 4.0363493 -0.3911757 6.9670653 1.155066 0.61996925 1.8439628 7.889072 -2.3767493 2.4507527 -4.5567 1.8647447 -0.95113826 0.7849324 5.647241	Formononetin is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by a methoxy group at position 4'. It has a role as a phytoestrogen and a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from a daidzein. It is a conjugate acid of a formononetin(1-).
6432005	6.011261 2.2969031 -1.3927549 -1.5818003 -5.2883186 0.97378266 -3.4713526 0.18075633 -0.6974909 6.031061 4.8302383 -2.2108293 0.62737226 9.510786 1.261591 -0.04825756 10.4829235 -0.54997754 -4.1116986 2.2930036 -3.2554936 -3.4482532 -3.665789 -2.0701692 -5.3336744 0.22768445 1.0811647 11.320581 -1.5634867 -2.3618836 1.3882188 2.1993263 0.4135009 5.215083 6.208226 0.6515943 2.741435 0.95523536 -3.2478464 0.42223135 -2.7485034 1.3467783 8.4074955 -3.0475566 -0.43896985 -1.297949 3.9308484 -2.6620426 -1.6465204 2.6409512 3.7123966 -2.6101086 2.0598428 -0.30273908 0.3756128 6.970325 0.8403787 2.5623415 -0.70155424 -0.19410142 4.6833124 -5.1389174 -1.4922261 6.643702 -0.21263257 -1.9691119 0.7035291 2.3229432 1.3653905 -1.4862217 -1.7140741 1.8779782 -2.9202616 -0.8743584 3.3571887 -1.0657308 -0.19220573 6.652073 4.370549 1.9484729 -2.024216 -0.33001187 1.4080424 5.4330664 1.9787277 -3.786916 2.3184502 -3.202405 9.270834 -4.0460343 1.3203309 -2.4133325 -1.8532863 1.9096557 -1.0204874 5.6695294 -0.9400905 2.805183 -1.7135276 0.7241943 0.5671548 -6.8615313 -2.6245906 0.5862619 2.7218833 2.3647702 -5.2939467 -2.183621 -0.7564324 5.2499895 -4.713509 1.0197688 -0.14503887 -3.0930746 2.9480414 -3.1312222 -0.38865897 -1.2558966 2.7727585 5.103898 -0.20881212 2.440007 -0.53264624 -2.1693287 2.8961701 -6.0723486 5.287581 1.595447 -0.80655074 7.294502 1.4723158 0.41472203 -7.6263676 1.0324332 4.797548 1.836874 2.286179 4.066039 5.108954 4.7704425 -5.160943 -1.0380523 0.52003556 3.9652727 0.3965899 -5.419227 -4.8351107 4.0702767 -2.3107123 1.1091442 -3.7711675 -2.933144 -5.564541 3.4775875 1.6582205 -2.145048 0.39698172 2.9873748 3.0083823 -2.8358636 -1.267204 1.669025 -5.4557576 -3.3714797 -7.5890183 0.42069998 4.4463325 3.2621856 -1.234267 -2.4886522 0.15564603 3.3425684 0.099363394 0.82419425 -1.2303298 -2.3608606 -0.667957 6.0923057 -1.9782816 3.3459916 1.5905176 0.7815243 -3.7094922 1.1908756 1.9685938 -1.1977096 -1.4546195 1.7431109 -1.1026647 1.4247006 3.2273753 2.8118315 3.8292773 -4.1816335 2.3686442 2.4944634 2.3631 -3.688365 1.2060689 2.6610308 2.625768 0.15819505 3.0620203 3.584577 0.21989635 3.6050494 1.4247043 -1.9098862 1.2943919 3.059003 2.583461 0.10320929 -2.6658244 -0.76889855 1.958059 1.6335232 0.4839965 -1.7500768 0.3708818 2.9443672 4.3297014 -3.9558346 -2.2605326 -1.0516438 -1.5055972 -5.3194284 0.1043846 0.27000642 0.97515315 1.293577 0.023775801 0.6767264 3.9078631 -1.1406178 1.5278924 2.135918 0.81743824 0.7753712 0.40712094 -6.152981 -2.3584332 -0.69340146 -3.161701 0.20425746 -3.63381 0.8837138 1.1047825 2.9346921 -2.081177 -2.3178618 0.8358663 4.363723 2.649741 1.2360208 -1.7617772 3.057467 2.1622891 -2.3570068 1.0706431 -0.38507193 -4.676036 3.8522625 -3.7811048 -0.3012015 -5.1342506 -2.4904442 0.86909235 -1.3956221 2.7697828 1.6424801 -0.08763924 -1.1021066 -1.7441671 5.8783827 3.4260883 -4.4141083 -2.8342593 1.1643074 -2.522553 -3.980611 -8.648353 -2.208558 -4.2277865 0.33489966 0.6837751 -5.047652 -6.3029995 -1.8291245 6.171017 3.7627754 2.1535435 0.2562588 7.6907873 0.026270851 -3.251805 -8.30748 0.77911043 1.1902059 -0.24608688 2.9069865	Gamma-eudesmol is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-4 and C-5. It has a role as a volatile oil component.
7233169	0.22357884 0.37105393 0.32486877 -1.0234764 -0.41929102 -3.826599 -1.0600715 2.1648934 -0.5315625 2.1147892 3.111984 -1.9279618 -1.1130997 0.11291498 0.47752675 -3.558051 -1.3608551 -0.7386184 -2.9889534 1.4995978 -4.1012883 -2.10889 -1.6238033 -2.2605314 -0.051802516 0.2889816 1.1288835 1.2164427 -2.7477858 -1.9538045 -2.7838826 -2.5037186 -0.67566335 2.941199 0.51286733 1.561246 -0.71778405 2.989837 -0.91984963 1.7106998 -1.4399186 -1.1143696 1.6102225 1.5829445 -2.5217996 1.2469867 1.904591 -1.3524872 -2.3551517 1.3854426 2.1594288 1.0240651 2.7796712 2.809868 -0.09806383 1.392915 -0.42959988 -0.53862125 -1.5959679 -1.0934273 1.5060406 -0.07225409 -0.45790094 -0.67664415 -1.9560806 0.6300415 1.4947137 0.20775843 1.2460325 -0.34623295 1.8790231 -0.27791095 -1.0671223 -1.1239218 -2.240312 -2.191027 -2.124459 1.2051755 1.9580547 2.569047 0.5706297 -2.743985 -1.7979337 0.76882327 0.28768858 -0.6285715 -2.4156942 2.9482796 1.0053171 1.0837841 -0.5013415 0.92660314 -2.2839553 1.3547285 -1.4957931 1.364617 3.04247 -1.4097457 -1.0201787 1.0762565 -1.3515508 0.11870617 -2.466874 0.31622145 -1.4383998 -0.35459405 -1.2792134 -2.1839485 0.8799174 0.7691256 -4.4357457 -0.005004585 -0.47536218 -1.1082975 1.2469854 1.0372634 1.3980204 -0.22649688 -0.9546208 3.5368464 3.4464233 -1.001473 -2.4457474 -2.8050964 0.5907689 -1.2561767 2.7896874 0.30386984 0.92018 1.0488204 2.2319756 -1.5891442 -0.5927545 1.4089708 0.42885065 0.0672634 3.0416002 -1.4377037 3.0419445 0.8825683 -1.7473804 -0.20794627 0.06601344 0.99445695 3.9784045 -0.8217146 -1.3418651 2.4639113 0.6597692 -0.28612682 1.4776734 -1.5004585 0.046395063 -2.4231622 0.35520616 -0.0010701949 2.0118983 -0.34877744 1.2086245 0.7189568 -2.097815 0.8574548 -2.0723388 0.18677047 0.741696 -2.9830048 1.4980849 0.38833374 -2.805259 0.462893 1.8038168 1.087264 1.6862934 0.13341668 0.22036241 0.28663462 3.1695495 3.3711383 0.2832587 -2.0679648 1.3903295 2.8030875 -1.8895667 0.70859766 0.53672504 0.8899876 -0.7993435 1.548745 0.83958095 1.3836331 3.2442799 3.7991433 1.1896907 1.1391543 -2.4844441 -0.828001 2.5908415 1.4853419 -0.6529149 -1.2783206 -2.979118 -3.3096242 2.5815773 3.986785 0.12297823 0.8137407 0.5908928 0.9765815 1.5391207 3.088315 -1.9207084 -0.13775823 -0.93867826 0.008357614 2.1511922 -1.1368731 -1.2596754 -2.3538465 -1.0548757 0.19394991 -1.0727246 -0.08238753 -2.5075629 1.6021706 -1.7195296 -2.6310701 1.0695667 1.3986017 -0.57129127 0.10404126 -0.3238887 2.4690537 -1.174274 0.7147479 1.0719161 0.1585884 2.3362172 -0.68629384 -1.1936688 -0.34877357 1.5481066 -0.60660183 -1.3554521 -0.49630827 0.45679116 -0.1895501 2.772973 0.5232623 -1.4690853 -0.6657837 1.7154264 1.5760725 0.37126556 0.33811253 -2.0485253 -0.6131481 1.2262435 -1.293257 0.41297844 -1.6987499 2.1402981 -1.8711089 1.4233066 0.5152355 -0.16975772 -0.73223907 -0.053533927 1.0999202 1.371927 1.0148122 -0.0033369064 -0.08010481 2.4442759 4.4033136 3.0417721 -0.07458028 1.6044081 -0.94421166 0.27901274 -1.3793454 -2.152901 -1.0391171 -1.4441866 0.15864864 4.529383 -2.1812937 2.3327088 -0.18721692 2.6843073 0.51439923 5.8951654 -0.73717743 2.5338142 -1.1875757 -0.4780039 -1.9324311 -1.1525326 0.6495489 3.6061773 1.4402776	Sulfonatoacetate is an organosulfonate oxoanion that is the dianion of sulfoacetic acid arising from deprotonation of carboxylic acid and sulfo groups. It is a monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a sulfoacetic acid.
92136111	5.360881 4.7013 0.35808122 -5.5104575 -1.0095463 -1.078787 -5.344853 3.6285582 -6.732777 3.7780669 6.8143253 -5.9236174 1.0156311 0.7116715 -1.9890878 -1.7534734 3.7571821 3.7688053 -3.873193 0.985178 -3.104362 1.00444 -3.3977194 -8.377068 -2.66693 3.305328 2.1140792 9.309956 -4.159371 -3.158283 1.4391277 -1.5885466 -1.4785289 4.7411532 6.897315 1.6185038 -0.27352977 6.2364516 -0.5783912 2.5566819 -2.6273623 -4.843761 2.3553395 -0.68404406 -4.8187084 1.2336063 -0.14646952 -1.375429 -1.9932128 1.9753394 5.404557 2.2920241 1.4472486 1.9609487 0.17984486 -2.0155299 -0.010702729 0.8619033 -0.9462153 -2.0614212 1.9552801 -6.071155 -1.2446921 8.665396 2.9162183 1.8408896 -1.1417056 -0.35837656 3.5676408 -2.433014 0.3322003 -0.9258617 -2.6458082 1.3479855 -0.62434363 -0.12846805 -0.38493574 7.8020225 3.429228 2.7883937 -6.5769234 -2.7665303 -0.16118416 7.543166 3.5889423 -3.3361378 0.22379643 -0.6323893 11.023791 -6.020872 1.1837118 1.7583822 2.076342 0.80434966 -2.459657 2.3969567 -1.966348 -1.5452726 0.40607363 4.598356 2.9763243 -1.3750443 -5.0663614 -0.7572842 -3.6040444 4.499018 -1.069999 -1.0465989 0.39821926 6.2516174 -2.2956207 2.5619671 -4.3174825 -1.0579923 3.8632743 -2.4140525 -2.7129233 3.4264984 5.496952 7.089612 5.037239 1.349396 -1.9763093 0.11089486 3.996032 -10.109815 6.5295076 7.1123576 0.95409477 5.6647367 5.992587 -3.5070283 -7.9246106 5.9811883 6.178241 -1.2603817 3.9507637 1.2972814 7.376682 2.339898 -2.0733724 0.599439 1.9483368 4.29435 5.060334 -8.469068 -5.5891037 9.209778 -3.5870447 1.392775 -0.92579967 0.10890113 -3.2162728 1.2965097 -2.5645561 0.16511472 1.3085322 5.374508 8.981717 -1.8532315 -6.886393 0.9927489 -5.83169 -5.1333566 1.9374154 -2.5211635 5.529576 7.2738247 -2.899515 2.2839646 -0.7968176 4.109342 0.58358455 0.44634718 -1.5578612 0.83181864 4.1563034 3.4055655 -7.762529 -5.0363016 2.5935116 0.80517304 -4.013339 2.283698 5.149793 1.4663513 -0.5384473 0.1376622 0.093160145 5.743697 3.209403 6.43951 2.2313962 -1.5400227 -1.4440271 2.358455 2.005923 1.7226155 3.5347364 3.0376685 0.52090204 0.26322758 1.6027039 2.5447338 1.8013071 -1.6259061 2.2692008 -0.7062206 -0.29913342 3.039038 -1.4101453 -1.3149854 3.1543384 -4.1601477 3.873935 -1.8333116 -1.6994088 -6.126485 1.8528172 0.13035761 1.3887907 2.8294117 -4.5265384 -0.8480631 -9.06762 1.2629768 -3.884199 -1.645479 -4.0199375 4.7370853 -2.0404973 -0.7779422 -1.2576373 -2.0073452 1.4014902 1.9936253 4.287999 -0.35523978 -2.4150045 -2.0662897 -1.9561532 -3.693873 -1.6963329 -1.0358381 -2.2138147 2.0693002 1.9067545 0.6089876 -4.5499353 4.7242274 6.5033464 1.0067092 2.451393 0.9762734 -0.33211643 -0.09880985 4.976294 -5.1974816 -3.6051147 -6.0022054 -1.2806666 -1.8729663 -2.987373 -1.1396742 0.10277797 -0.0010818988 0.16585624 -3.962411 6.2429 0.720376 -2.835052 -2.4849436 0.25003695 3.0694852 1.516821 2.7906315 -4.640912 -2.7313488 0.64988875 -3.9830484 -7.0156794 0.22887447 -4.107544 -0.7787906 3.6291645 1.0314734 0.75980204 -3.0924532 3.4121053 3.8021977 3.9090464 0.6785265 4.0906076 0.2524325 1.7711291 -5.230814 3.0425243 -0.8409045 -0.36289793 4.2467604	N-[(Z)-dodec-2-enoyl]piperidine is a fatty amide resulting from the formal condensation of the carboxy group of (Z)-dodec-2-enoic acid with the nitrogen of piperidine. It is a fatty amide, an enamide, a N-acylpiperidine and a tertiary carboxamide. It derives from a piperidine.
14250578	-2.0936298 7.2624946 -3.4868214 5.206296 3.687244 -3.2266479 -11.041372 -3.8416939 -2.6820471 11.51424 11.294461 -0.7331795 -7.6689587 15.596944 -9.664251 4.8567967 17.884016 -8.742998 -16.989408 10.626508 -24.226648 -1.2540925 6.061213 -6.6584964 -15.372376 -1.0046073 4.804854 6.4164042 9.865185 1.9641719 -10.37793 11.190395 7.5082374 13.245926 -0.71370816 1.4050448 24.102676 3.3380349 -6.9238176 -3.1789603 -8.199614 -4.8249726 -2.7460344 -5.317699 -15.719485 -4.6226563 7.9728236 -7.7722855 2.0351741 -4.856099 8.9276905 14.190472 10.63975 -5.22708 1.4984038 11.441194 5.6190658 -10.069768 -6.529858 -9.618532 14.637246 -1.567809 6.458357 2.572455 2.598902 1.8041109 8.352737 0.81200075 12.032676 3.255783 -7.1942425 9.904789 -2.6338003 5.126971 -5.197878 -6.37669 3.296786 2.4135137 14.663583 -10.417175 14.435413 -2.1931787 -3.0224922 -2.3434834 8.222244 -9.388235 8.487312 6.032391 17.043797 3.8098874 -15.799046 -18.920393 8.509703 -0.7440494 -4.8626404 3.2175221 14.454542 -3.7306416 -0.8499873 10.692811 13.205784 3.0830386 6.9239535 -2.7415898 -12.158143 10.794082 -0.63409346 15.705097 4.778578 12.035069 -13.525927 0.72608685 2.8991497 -4.9080133 -10.860128 -6.9657984 -18.40076 0.16285959 2.1610088 -0.5086324 13.957732 -10.224561 -14.132835 -5.718777 -5.6014414 -9.159144 16.301554 13.936808 -0.12566534 15.235245 7.8304143 -9.860203 -19.6824 12.990368 13.159481 9.59652 4.643815 -5.476032 4.052104 -0.043676868 -1.4054193 8.5055485 11.011957 19.590374 15.258852 -25.006382 -9.690288 14.402112 -11.270859 6.2532005 -2.5351694 -14.456938 -1.3086615 14.560447 -5.0165586 -4.0336285 10.016239 16.5256 3.9113483 -0.8030427 2.8397822 -0.7925355 -6.756106 0.54584104 -12.651655 -4.584708 17.920887 -4.831521 -6.711276 -5.305046 -2.6727335 3.6736255 17.311651 -0.099306 16.586456 -16.673723 21.66636 2.3521714 -0.93337846 7.972015 15.574837 5.995508 -0.82931286 -6.3358946 16.891655 3.715383 -12.117486 0.98021406 12.4917555 6.799699 22.353107 11.630356 3.0936768 -19.884377 2.7090979 0.8339854 6.5094953 -4.5410814 -9.209147 13.673826 1.9678037 6.6961985 4.3125415 3.993006 -1.1110617 4.3307195 -10.972422 -8.303298 8.366455 5.9144025 -5.3518143 5.026778 -0.17892087 8.54082 12.446181 9.097542 -8.668372 9.479222 -11.895261 -1.2491846 7.189867 -7.3368654 -7.597343 -11.469643 -8.989635 -9.424667 -4.49617 4.180293 6.5557785 0.6032383 10.45311 24.61347 4.237797 -3.8274856 0.33667672 8.721566 -3.155756 8.123985 2.0171678 -7.016665 2.8927186 4.015963 -2.149592 15.301864 3.7249365 1.4645417 9.318757 6.624731 -13.306977 -2.81075 3.7540247 16.31596 17.581205 1.0482478 -15.999786 5.1924257 3.1161637 -14.6535225 1.426949 -1.425312 -5.8171763 5.8133516 -3.0231268 -2.095344 -2.9339795 -10.592392 7.0771317 -4.025854 3.2078435 -3.1505213 4.9247932 1.8418639 13.821812 -0.9860858 26.911896 -2.1914701 -1.9408597 -4.2600904 -3.9919605 -5.943414 -13.873427 3.898514 -21.058588 3.876153 6.90463 -2.3136575 -9.745373 -17.781013 -3.892137 9.70664 11.678667 6.739225 11.320951 -4.984224 6.4038877 -16.979464 -2.5470803 23.649214 9.034108 6.625699	Perfluorooctyl phosphate is a monoalkyl phosphate that is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol in which the hydroxyl hydrogen is substituted by a phosphate group. It has a role as an environmental contaminant and a xenobiotic. It is a monoalkyl phosphate and an organofluorine compound.
135926582	-0.010773286 9.569863 -4.3932595 -5.574695 3.8717718 -8.94308 -11.24248 5.3289914 -5.384927 5.381976 7.5924473 -13.451875 2.5517945 9.538003 3.522019 -6.7200704 1.5731678 1.402221 -14.22759 5.2064514 -6.635979 -2.1833272 -3.265201 -8.335677 -2.7313368 0.51992667 -1.3955747 8.809674 -4.185629 -6.64962 -0.5278803 0.124135375 0.6856334 5.52917 5.3265476 2.2601247 0.044576973 5.357457 0.9857284 0.28286624 -2.1411564 -1.0218444 -1.9547958 -4.272921 -6.729651 -3.117856 5.9143357 -2.7310777 0.06792253 5.8841553 6.7940164 0.42978114 4.6026835 5.7718835 -0.9778289 -2.887706 -2.7309031 -7.2458076 -7.9965167 -3.3382928 -1.1699584 -4.0919495 2.6205516 4.5185475 -3.0502074 2.5310192 -0.8371731 3.2118666 -3.0142503 4.032479 0.5316669 2.7034483 -8.471853 -2.035889 -4.0877295 -0.67513084 -5.268805 6.8084397 7.4688826 12.176262 0.14262372 -3.1867056 -0.99159735 6.6556063 -2.7556953 -1.3539674 4.3647075 -0.7580734 8.928776 -3.7775931 -3.7480147 -3.4210134 -1.5874165 -1.2599721 -0.28998554 2.316792 -1.3663661 0.22284877 -4.9628673 2.2613606 -0.65784955 -4.082955 -8.44885 -2.0236306 4.5732136 -0.92701757 4.7999105 -3.0491846 -0.8383494 3.8483677 -3.718048 -4.060716 -7.2730465 -1.5819193 10.723755 -6.7245917 7.698799 2.434966 4.2716436 11.510252 8.335471 -2.507973 -9.63438 1.1317582 8.202599 -9.180088 11.735637 8.296488 1.9858558 3.9722638 12.687569 -2.50255 -9.4612 4.041348 10.915504 1.5279651 -0.93964297 -4.637856 8.33483 7.8150225 -5.759809 -2.7924857 -0.35023895 6.453676 10.971633 -8.493813 -3.4651735 5.394528 -12.652577 3.314932 9.26765 -1.6401416 -17.030794 1.6499047 -3.1866841 -1.9343785 7.5690117 4.4153023 4.845303 -9.604925 -2.159522 -0.13754138 -5.9790535 -7.3756003 7.496268 -6.724133 12.413346 4.6837773 -1.7640879 -2.1677723 -3.2023726 -0.35495883 7.4663477 -1.4504416 3.0697527 -5.0406218 4.868007 1.7055594 -5.506799 -6.2142673 9.119742 -1.9126748 -3.1070828 -4.2778683 9.563534 -2.467528 -7.643386 4.4791675 2.105238 3.0297503 13.83561 3.1955135 -4.1109304 -2.1350725 -7.7094803 -0.87556094 2.24956 -1.4829903 1.3677983 -1.3656738 2.7020862 -11.660005 2.9188907 4.3125296 -1.9572198 1.6754766 2.221346 -0.36472178 10.09708 5.270637 -2.1057787 10.608234 4.384713 2.5934756 6.1753483 4.26231 -1.4673531 4.439403 -1.9067487 -3.7854524 0.96922046 -14.606887 -6.4476666 -1.5498542 -13.348687 1.063212 3.99919 -8.94321 0.58214116 -1.7347248 -2.145448 7.01045 -0.062494725 -4.591193 1.130081 2.573489 4.6319566 0.4756732 4.956394 0.2436989 2.4176297 -5.6928024 -4.55822 -0.90904695 0.50795656 -3.4169898 3.747881 1.26143 -3.1837492 3.8214176 5.148242 4.127467 3.5143378 3.2327824 -3.6362047 2.5644336 4.3062477 -10.139474 1.3012668 -7.369733 1.3247893 -4.391596 -8.053884 3.44546 -3.109854 2.0101418 -1.5499654 3.5439656 2.731467 4.826392 -0.28395897 -0.598906 3.034528 7.8349 11.176281 -4.5631924 7.48839 3.111672 0.8693925 -2.972218 -3.6412323 -9.236707 -4.283117 5.358493 7.1154547 -4.5180807 3.9030738 -1.6663665 4.0725884 -3.975619 4.4055037 1.1069185 7.6679993 -5.978098 1.244736 -7.073491 1.4413985 2.9476247 1.0141233 4.428862	Cypridina luciferin(1+) is conjugate acid of Cypridina luciferin; major species at pH 7.3. It is a conjugate acid of a Cypridina luciferin.
51754	-3.273175 12.956937 -2.0691335 -6.604588 6.081638 -13.125784 -18.986021 4.3727717 -7.085136 2.932235 13.032065 -10.119291 1.6457313 9.954738 4.761595 0.20805857 -0.6640452 3.263729 -16.036865 8.038722 -11.2644615 -2.1387105 -2.9131258 -11.655856 -1.8073536 1.467746 -4.559412 12.568161 -3.357371 -8.7299795 -3.5617828 -5.2062674 6.765679 4.9406238 -1.0017589 8.775534 6.4013553 3.0334961 0.47105616 -0.38428676 -7.3300495 -1.6395423 6.660447 -3.4279962 -6.166374 -4.8339686 14.16034 -9.375586 -4.1304755 2.4319477 12.288423 0.24595647 9.315591 3.9366345 -0.5346955 -1.5472263 -3.8248017 -7.408803 -9.545943 0.48333225 -3.334222 -2.4914734 1.325862 6.0613704 -1.0676888 3.6563237 -1.0506506 0.5309946 -2.5398219 5.092895 0.29928082 6.0808992 0.5195275 2.3239458 -5.8471956 0.2051335 -3.9815364 7.5975413 10.522555 9.039785 3.3733006 -4.560016 4.1167817 -1.9806364 -4.6087894 -4.167078 3.9921165 1.5736606 13.554379 -1.2232435 -3.1985328 -11.427017 1.9669255 2.969667 0.09431213 3.607613 -3.4897323 0.084397525 -10.42545 0.3162316 -2.5638037 -0.89375764 -8.288354 -5.817087 2.709176 0.53206646 1.4494631 -5.232021 1.9423561 6.808467 -5.594736 -12.806457 -7.2892747 -4.515787 8.373294 -6.004965 3.9810667 3.5347025 1.8029423 7.187204 4.6023655 -5.4307594 -10.638798 -3.0544508 11.763496 -8.775104 10.311623 9.758867 2.9442863 1.1395104 5.9651947 -1.0945514 -12.304212 7.563092 9.511185 7.346385 -2.8565853 -7.788604 5.1379557 4.594595 2.0000246 2.1412163 2.5790093 3.5813682 15.632858 -14.212827 -2.3188162 9.157903 -11.251362 3.2791617 15.272259 -6.739582 -14.706581 -0.5608574 -0.02800497 1.2677159 7.2939615 1.2529113 0.23262654 -9.939555 -1.5690984 -1.773803 -11.368308 -6.3412104 4.1826606 -8.161617 22.095003 6.5763087 -6.091181 -4.004423 -1.4792218 -4.56026 12.398598 -4.9599996 8.033562 -8.950546 9.675081 -4.21213 -10.13684 -0.10109931 10.577387 -0.30023444 -8.397639 -4.8006687 9.606018 2.9768403 -11.467561 4.788264 -4.3952346 -1.4733578 17.454304 -0.90716493 -2.6306973 -6.4154325 -9.97389 -3.449624 1.8958938 -4.693699 -1.9942938 -4.1961284 2.5621 -16.081657 4.2005706 3.7540352 2.573959 3.0793486 0.95734864 -4.435785 11.532599 4.432347 -4.6290474 11.693821 5.484716 6.3722363 5.3737955 1.9929404 -6.193579 4.735266 -2.7228923 -3.9663177 8.340064 -18.704107 -10.246218 -5.5995903 -11.213601 1.8324643 11.539967 -10.641155 3.2381241 -7.462327 4.732188 15.54995 5.1679163 -0.84414846 -2.694428 0.9528811 -1.5110835 3.663028 0.46332628 3.9049513 2.4012766 -10.207267 -5.8478036 2.7147393 -0.36250433 -4.522944 9.71132 0.30085242 -10.636383 3.117556 4.245953 11.17092 10.511471 -5.8689466 -8.952528 -2.6882477 6.624234 -7.433536 -0.9296206 -9.708612 0.92446876 0.07980603 -7.063666 5.6847696 -8.398373 -4.2445264 -3.2700803 1.9489816 3.2707243 8.74671 3.778533 -3.6995468 4.7619643 13.644779 23.28758 -8.240235 8.099643 5.5594354 -4.343262 -0.31798458 -9.75296 -13.70035 -8.628732 10.566415 6.280521 -0.21858811 6.326536 -5.1143923 3.9329607 -1.803407 6.0901017 8.373678 7.4559383 -9.5907545 9.136971 -2.304353 1.7717091 3.8012068 1.1823786 2.7686539	Fenticonazole nitrate is a racemate comprising equimolar amounts of (R)- and (S)-fenticonazole nitrate. Used for the treatment of vaginal candidiasis. It has a role as an antibacterial drug. It is a racemate, an imidazole antifungal drug and a conazole antifungal drug. It contains a (S)-fenticonazole nitrate and a (R)-fenticonazole nitrate.
72193720	5.15458 22.121601 3.4160213 -7.94476 6.9526324 -27.438152 -2.1601799 16.909702 4.988141 13.384877 14.18919 -16.838821 -2.1430492 7.8353252 5.260259 -8.973923 7.5007186 -0.39455792 -36.024746 15.785231 -21.427338 -19.958843 -19.196676 -19.589905 -16.934685 8.236716 5.2863307 19.498878 -8.668797 -15.857191 -0.35680172 -1.3139322 3.6718771 18.407274 20.211943 9.95543 2.8973832 22.396952 -0.41259637 5.821837 -14.2347 0.76945245 -5.3887696 -8.030701 -22.930437 0.039465472 6.5193434 1.7453281 -2.737996 13.047395 21.476866 1.0786742 13.220346 12.755297 19.698933 -6.0668993 3.6279168 -0.12690133 -7.7719812 -14.523854 4.8489847 -15.844484 13.582802 19.627287 -5.331883 -0.8220388 6.824556 1.6865602 6.0683365 4.2577777 1.5855517 9.251689 -22.473995 11.036162 -1.8173413 2.3949733 -18.683243 10.605026 6.1255903 7.812573 -11.004323 -11.231112 -0.8490419 10.674541 3.307866 -4.5664434 13.0667 8.4594555 19.161825 -10.938673 -4.719705 -0.5824683 8.145088 4.6597276 -5.6000648 -0.23974422 14.145614 -3.5983803 5.8476295 3.9049954 11.76983 9.660417 -14.151147 -4.153055 -2.380569 -1.8370547 -0.23061413 1.4230167 7.4997087 23.975971 -19.113422 -3.7190514 -14.467287 -2.8220618 13.9221 -3.9625645 -2.731102 3.971597 13.804446 15.89155 18.76753 0.24442564 -27.988075 -1.1910108 11.157305 -23.381193 30.699179 18.342249 -5.593015 21.11468 16.088516 0.28445974 -19.493616 20.34888 29.065107 -1.2015649 7.6317134 1.2438891 32.569435 15.662423 -3.8063323 -5.7672453 4.5350084 19.046099 31.111822 -27.37223 -8.312275 28.428621 -25.90199 5.2777977 17.543362 -0.38549712 -26.702055 5.297717 -8.595626 7.214719 23.442099 24.041893 28.005121 -12.293267 -17.95928 1.543369 -23.386805 -11.804017 9.726029 -12.106838 34.235855 13.304715 -16.957964 -0.515977 7.285959 14.040675 13.527148 -6.4230514 0.708191 -6.3010488 29.138206 11.813465 -5.7377424 -8.163117 2.747437 -3.851767 -9.590748 -0.7557435 18.096199 3.6186755 -3.5967896 -3.9452925 4.94619 1.1985806 18.195557 15.348461 3.0352628 -5.4631977 -5.684568 8.66713 4.174739 -1.3679719 -1.3704354 -2.6103344 -10.739333 -10.619943 13.461015 17.782326 3.4446797 0.9221561 3.0383394 -3.431932 13.074773 14.322095 5.247139 5.2641172 1.0924045 1.3111514 1.9938464 11.631149 -9.046712 7.4494824 15.812156 -2.839981 -4.621897 -6.357134 -9.276029 10.831812 -21.92208 -9.851078 -7.5886793 4.490856 -0.74164754 0.52219605 0.020726893 13.296497 -9.248712 -6.892245 0.029671397 1.9366813 21.054752 -3.3679614 -5.7048373 -5.62126 6.0401015 -0.21486813 -1.304882 -5.8767576 14.553966 -2.7072845 0.8810143 -9.866647 -5.7811 -0.35443872 17.460958 8.561956 4.037012 2.308943 -3.2744775 7.359155 7.5373683 -22.688272 -6.8705707 -3.2266228 -2.694981 -12.433859 -3.9161925 -3.4757621 7.252122 -3.2676394 9.739844 0.7178 11.054616 -8.577137 -1.3823696 5.8674426 13.406367 -1.0894785 23.868591 9.011397 -5.5188065 -15.234033 0.26823467 0.8182277 -0.94590867 -5.9277864 -6.991867 0.010746077 14.963993 -10.178425 0.022950433 -6.2111025 11.419428 -5.260476 17.069422 -4.9922724 17.557777 -7.2491 2.2495954 -21.520647 -1.1136415 7.974551 9.514832 9.620331	(S)-3-hydroxydecanedioyl-CoA is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxydodecanedioic acid. It is a conjugate acid of a (S)-3-hydroxydecanedioyl-CoA(5-).
101122	-0.34413323 2.0773096 -1.5010705 -2.9415815 -0.5577158 -4.030418 0.22805813 2.9429204 -1.7296255 0.71858263 0.9909481 -5.109126 -0.04088059 -1.235919 -1.6082232 -2.2439535 -0.35295054 0.18377212 -5.113548 2.1819885 -2.879809 -3.4151986 -1.3317457 -4.6648803 -1.0261046 2.2339737 0.62610537 1.7620151 -2.4758587 -3.779774 -0.59075624 -1.4500552 1.7584565 3.9426384 1.9725804 3.0818598 -1.6144978 4.3407283 0.43417096 4.5809264 -2.0669727 -0.35080442 -0.507743 -0.8504 -5.2503524 0.9594751 -1.0223539 1.5655141 -1.7101418 2.8137956 2.3043804 1.292248 0.68994033 2.912148 2.0524793 -0.47554165 0.5374287 -0.2794637 0.4384897 -1.8077095 -0.5810791 -4.1059456 2.7372465 4.887689 -1.934214 1.8883667 1.5839889 1.0309101 0.6341994 0.56932986 1.6496935 2.1511574 -2.9381716 0.664697 -1.7981157 -1.0972396 -1.4916196 1.3985097 0.34177464 2.4958136 -3.3596718 -2.5292878 -0.3554009 2.8502917 1.8669975 -1.9304556 -0.39727622 2.6470475 3.1352787 -0.79969746 -0.43571135 1.3469335 0.6912047 1.8779349 -0.1474988 0.63088334 0.5141143 -1.275248 -0.9231504 1.0384197 1.9971627 1.1069522 -2.4922976 -2.1199386 -2.272022 0.28371084 -1.1079965 0.6436476 -0.07382447 1.9155644 -1.3818508 0.0057476647 -3.3839173 -0.46781588 -0.15416616 -1.0363026 1.5485904 2.2940314 1.662344 3.846076 1.7068497 1.0522596 -3.6751993 -0.87514853 0.39386803 -2.8874416 3.642239 4.4338026 -1.143853 0.13809605 4.452376 -0.38508856 -2.2564461 1.5934539 3.6631112 -0.4595704 -0.06473467 0.9876174 7.715309 -0.5303724 -1.5322887 0.5055891 0.6203077 3.1663878 5.5203185 -6.2840276 -3.019558 3.6827343 -2.6610167 1.4455974 1.5180402 -0.9952987 -4.06341 1.2904018 -0.50185007 1.8266639 4.694468 3.6927965 4.452279 -0.57100815 -4.9010835 0.68644917 -1.4038736 -2.8161516 1.0542427 -2.8511975 5.640607 2.9905202 -2.024074 1.1894071 0.42906788 2.462914 1.3683437 0.34159702 -0.66889745 -0.64906156 7.242953 3.1490612 -4.470089 -5.280361 2.448619 -1.8493576 -4.117257 0.8459996 4.0726523 2.890274 -2.0792212 -0.43562776 2.3092628 2.8284607 3.7512507 4.389566 0.9261247 -2.212984 -1.547049 1.2281263 1.592414 2.4570546 1.6378721 -1.3523263 -4.4208536 -0.3696594 1.0846232 2.190029 -0.12681846 -2.1053088 1.8961155 0.39241746 2.1166742 1.6722603 0.34288326 1.0835712 0.48489195 -2.1174183 2.6550398 -0.34085658 -3.7937245 -1.0752352 4.2925897 -0.5809885 -1.6589391 2.6354747 -3.233159 3.2077467 -6.9604497 0.50507957 -2.7509341 1.972568 -3.5250254 2.8458493 0.26241478 2.1496444 -3.3849976 -2.1432462 0.49830773 0.8894738 3.587429 -0.04522699 -1.603747 -0.79974675 0.063873515 -0.38201302 -0.30092877 0.23789287 0.81625915 -2.2000299 -0.11393303 -1.133059 -2.4953964 0.8914416 3.952109 0.70222086 -1.8514721 1.6649114 -0.8200044 -0.040642828 3.8866982 -3.3357623 -0.7060191 -0.835768 0.12448065 -3.805454 -0.13218988 -0.68094635 1.2214072 0.4532259 2.6765795 -1.1189648 2.7598321 -2.3431697 -2.4825718 0.17074415 2.5597599 2.5022824 2.2505739 2.0459335 -1.7379442 -1.1891136 -0.45844397 -1.862314 -3.6959968 -0.38934267 0.9409456 -0.66435516 3.4473634 -1.0299362 0.61754453 0.31053448 3.0349061 0.4555155 5.481037 -1.4885075 2.9894598 -1.4316726 -0.6244799 -4.135241 1.511408 -0.104683496 3.4787798 2.6652455	2-aminopimelic acid is an amino dicarboxylic acid that is heptanedioic acid in which a hydrogen at position 2 is replaced by an amino group. It is a component of the cell wall peptidoglycan of bacteria. It has a role as a bacterial metabolite. It is an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid.
54710081	-1.6472524 3.4012396 -2.1001787 -4.9285 -0.50345975 -8.483062 -3.6194823 3.330549 -1.7456412 0.6027399 5.495927 -9.372518 3.3013637 8.051296 4.1226482 -0.35364002 2.7651732 0.82150406 -11.813392 4.343176 -5.885548 -6.678192 0.6104398 -7.547219 0.0025463998 -2.0348136 0.87684464 10.263314 -4.507157 -3.8915877 -0.12340076 -3.9384236 0.6840774 4.697785 4.129547 5.0316024 -0.059682377 2.5662081 -1.1209234 1.366923 -0.1373547 -1.1402555 -1.0764917 -6.8291407 -2.2960014 -2.882881 5.7402663 -0.98588014 2.1618688 8.271555 7.076765 0.75375205 3.2984934 4.778551 -1.6840682 -0.7650265 -3.9924664 -3.7258923 -3.244571 -2.4887662 -4.5280123 -5.065828 1.1168215 5.019168 -1.9894698 1.5846583 2.5005817 3.233109 -1.7887666 5.0585284 1.7141136 1.3537568 -3.8469317 -0.73288333 -3.5111027 -3.49749 -6.9756575 7.969415 7.3917866 9.281392 -0.272514 -0.99370825 -0.24680577 3.766685 0.89237905 -3.2023442 1.7291439 -2.3411887 11.0946865 -3.220021 -1.9757533 -3.3344264 -1.6689755 0.43811423 0.72106487 4.5873804 0.5652101 2.044571 -6.551984 0.7367924 0.06552157 -5.1299167 -7.656114 -2.5801597 4.0802526 -0.5115718 -1.5807942 -2.0975978 -1.3122325 0.8705506 -3.567385 -5.614462 -4.8748 -0.6014774 5.29989 -3.2143323 2.9046657 1.6858066 2.8376827 8.928103 4.4211626 0.3654083 -6.2201943 -0.4663509 6.7060547 -6.4474387 8.098839 6.7989655 -1.898122 1.7831844 8.719627 -0.7839162 -10.423185 2.3799634 9.23623 3.505083 -1.6297425 -3.0917099 7.533784 6.845537 -4.4822016 -2.0287447 -3.7632713 5.1568804 9.252146 -9.566154 -2.187335 1.2106673 -6.875905 1.1749752 5.173437 -2.5024683 -16.944134 4.0796037 -1.5902723 -1.4520588 6.694226 2.414241 1.0731075 -7.2408843 -3.200141 1.9701312 -2.9424913 -6.160683 6.0291853 -5.155133 11.198625 5.6479135 -3.7198777 -4.3745317 -2.2698097 4.883196 4.5890164 -0.99688554 -0.6131083 -3.0191276 5.720782 4.288175 -5.8648853 -3.0565693 6.035964 -2.1243691 -7.259906 -1.6298264 6.1395183 -2.4220462 -7.1157374 5.32867 -0.1565327 4.3415575 6.497693 4.400472 0.08255777 -1.6916006 -5.7201304 -1.4869059 5.2457504 -1.0721947 -1.1851612 -0.87297374 1.5739938 -8.785322 3.9445243 4.440472 -1.9628346 -0.21349907 1.8450227 -2.143692 6.5401073 3.5017185 -0.40096524 4.8386216 0.70527565 -0.32774335 3.9906569 1.5218152 -2.0289836 2.940978 -0.035657607 -3.4434335 0.2011899 -5.3754163 -5.808921 -0.08732199 -10.739545 -0.12906767 2.9308631 -1.9245081 0.41158628 -2.0450742 3.2532048 7.175667 0.7043289 -3.1379313 0.14772771 -0.24142125 0.0945999 -0.12283429 0.09843001 -2.895959 -0.8649109 -3.375303 -2.6882448 -1.3442183 3.0175102 -2.1530247 1.5616896 -0.78262585 -3.4731803 1.8521324 2.9050448 5.6479053 1.8288174 1.388157 -4.538091 -1.8099275 2.8426082 -5.790072 1.5759939 -2.6259682 0.7711687 -4.933274 -5.680944 1.9035215 -3.7947474 2.1583018 2.1897867 1.8645381 2.5505269 2.4898674 4.3357444 -4.087983 -0.82585937 9.041814 8.060696 -2.806634 5.0292315 4.840151 2.2290144 -2.7889304 -8.622923 -3.735141 -4.4305234 7.069463 7.0028377 -4.414481 1.3473287 0.057324477 6.537408 0.91512203 3.7461784 2.3517735 6.51039 -4.882402 -0.67381865 -7.0585966 2.1983616 -1.4446445 1.7015004 4.0992165	Aspyridone B is 2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a 3,4-dihydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp. It has a role as a fungal metabolite. It is a pyridone and a polyketide.
124211	-5.272823 2.3795037 -1.9289509 -0.9632523 -0.96110576 -7.7571793 -7.291214 -1.4455478 0.65276605 0.12626715 12.033988 -10.769516 -0.54833925 18.683828 8.984006 0.020092962 6.95052 0.05584638 -16.605768 8.989093 -2.0885348 -5.311782 2.4052248 -4.8138156 -0.98183733 -2.1493216 -3.0487838 11.83848 -2.0157635 -2.1149201 2.8246431 -2.128956 5.819011 6.0661225 2.287764 5.764207 0.084222846 2.0826628 2.9122348 -3.852001 0.5439357 4.0960956 -4.5513816 -9.785589 5.201973 -7.2942243 9.634073 -8.568653 5.3478794 7.468126 7.2542067 -3.0231614 4.325588 6.033195 -0.41015556 3.426493 -6.4248567 -4.7932696 -6.5033326 -3.9065418 -4.3296866 -3.6915686 -4.3712873 5.6022115 0.59235454 -4.918625 2.3289232 2.3504653 0.4339831 6.458157 3.3866549 -2.980431 -1.2453964 2.232135 -2.8810198 -4.0740166 -10.151602 15.038587 9.263453 10.709469 -2.510905 -6.6527686 -0.7801235 -0.024670966 1.9886385 -1.503841 -3.636602 -5.723001 14.075543 -3.3158228 -3.985534 -5.97494 2.3958814 -0.32386744 4.4682546 3.6318376 3.002176 1.123714 -1.0131875 -1.1834772 0.6365002 -10.447086 -8.331859 -4.095972 3.7286139 4.8120184 0.7883774 -8.46638 3.6358645 -0.0022733957 -5.050628 -2.5118406 -6.36018 -0.22356643 8.871466 -3.3793135 0.72370607 -1.9746126 3.2467735 4.9129643 6.5309515 1.3770175 -4.3857603 -1.9399585 9.486635 -9.84284 7.519639 4.446726 -8.81896 3.5183966 3.635386 2.1671119 -11.132871 3.8039944 12.569912 6.46297 -1.2959895 -2.2313013 4.0284376 9.931394 -5.5729733 -3.462063 -4.960754 5.3387823 12.197971 -8.039266 -1.5975459 0.7759564 -6.6524177 0.92825824 9.0023985 -2.6955464 -17.565321 4.9242096 -4.9557047 5.1395607 7.902522 0.7748389 1.9797446 -9.401583 -7.299388 1.7914411 -2.2800138 -3.5755677 13.623611 -5.5868373 13.260725 9.92925 -4.603256 -4.4165173 3.478009 4.0025635 6.094174 -2.2543883 2.8299954 -1.9325452 5.858492 2.935186 -5.5399923 1.7872827 5.0724277 -1.3027779 -8.120109 -4.523205 4.6639977 -4.5105696 -8.311217 5.6043253 1.5185554 2.402509 1.9738352 -1.8322473 1.9373367 -0.7262647 -6.2488 -0.71879524 3.087338 -5.3124776 -0.7222435 -1.7072295 2.5574322 -6.9094934 3.1728065 4.301201 -0.019929472 -1.0987388 -2.1398551 -1.0499499 4.6944056 2.898909 -4.2894254 6.137223 -0.30318868 -1.2074122 3.9423506 2.020152 -0.7619391 8.459789 -0.52045 -2.5842388 4.2935696 -10.243394 -5.0891237 -0.58220804 -7.8574066 -3.376969 10.337135 -3.4168081 2.4835289 -5.5888643 6.0492816 11.558912 0.897642 -3.174139 -2.6757927 0.3655706 -2.7276618 0.08292326 -1.5090817 -3.3074486 0.029761203 -6.172393 -5.0202565 -2.2603376 3.3508427 -1.248671 5.298709 -0.92725635 -2.3223639 1.2527593 -1.9537205 5.8706856 7.9341197 -0.7095477 -4.260436 -2.0332372 1.5496095 -7.9769306 2.2070675 -6.223841 -1.6729463 -6.6762433 -5.778956 5.5523915 -6.106665 0.2617221 -3.163592 1.5699579 0.7178699 6.1905804 5.67323 -5.610324 1.1536362 11.446117 11.817888 -1.9621875 7.3332877 5.6254606 5.1399593 -2.1392832 -13.460645 -7.819634 -11.1958685 9.25196 8.667709 -5.7251444 6.329651 0.39606273 7.711252 0.399207 1.3657756 0.95823854 10.48282 -4.2789288 3.201973 -4.299957 -0.5802051 -1.7875974 3.0484824 7.685698	Scullcapflavone II is a tetramethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7, 8 and 6' and hydroxy groups at positons 5 and 2' respectively. It has a role as a plant metabolite and an anti-asthmatic drug. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a flavone.
332	-1.4996457 2.105755 -0.81837946 -1.3135033 -0.5166703 -2.8021965 -3.8491335 0.2590174 -2.1116648 2.1641316 4.9193196 -3.7717516 2.4354305 7.0673637 3.3743486 0.23090181 3.4469101 -0.28976005 -5.4815235 3.4771764 -1.821592 -1.1903104 0.7728683 -3.5610619 -1.0597242 -1.1908382 -0.28509673 5.231472 -1.5172528 -0.7296248 0.46096238 -0.6973295 1.3231057 2.1238751 1.2703576 1.8714905 0.63023585 1.9819862 -0.023441643 -0.70395577 -0.43783525 0.32657683 0.36154 -2.930381 1.4766641 -3.2147336 3.378335 -2.95189 0.65962636 2.3051243 3.491662 -0.8425227 1.9599246 2.0571914 -0.7045861 1.4644815 -2.7951894 -0.49147108 -1.4880149 -0.37022355 -1.6246928 -0.52110916 -2.205158 3.169755 0.7816626 -0.9966633 0.06684627 -0.42714798 1.0347006 0.29079792 2.136951 0.10674093 -0.65479976 1.0303248 -1.1304684 -1.4328899 -4.64076 5.4670453 4.6209917 4.3581 0.5480736 -2.073155 0.3981834 0.35749692 0.60404015 -0.8766398 -1.77528 -2.2743697 5.1194515 -1.7805206 -1.9653084 -1.7234309 1.1690439 0.5987249 1.2260067 0.45188332 0.97731453 -0.39885464 -2.2099833 0.25183922 0.8636062 -3.8001196 -3.4643629 -1.3718368 0.54259753 1.8777078 0.053243622 -4.0840716 1.955826 0.08290626 -1.6537101 -1.779482 -3.100521 -1.0755148 2.111092 -1.5257528 0.5254487 -0.67285264 0.90037256 2.3353384 2.0707676 -0.06754407 -1.6917231 -1.109369 3.9060233 -4.2167025 1.3925977 1.3256574 -2.196883 0.54393995 0.712987 -1.2462631 -4.834546 -0.7110052 3.9069693 2.2958782 -0.6828382 -1.961799 2.5074673 3.1465034 -2.143174 -0.39050215 -0.72199833 1.6931037 4.5697913 -4.120649 -0.99577075 0.53207576 -3.399306 1.6432209 2.7463908 -1.7194997 -7.3888545 2.6333277 -0.3268919 1.4604086 1.1937858 1.4049542 1.6829163 -3.8076003 -1.4668698 0.8450197 -0.57143885 -1.3726385 4.2223077 -0.26757652 3.4862497 3.1110575 -0.6420844 -1.4975619 -0.052865967 0.8575476 1.849397 -1.339117 1.926588 -1.1932495 2.7833893 0.14409095 -1.8115985 1.5581855 2.837689 -0.551389 -2.9482257 -1.9493986 3.2655685 -2.2069752 -5.085493 0.49809322 0.19246268 0.7761995 3.2659028 -0.44047698 0.83344805 -0.4974784 -2.2265067 1.1204792 3.2625265 -1.8123446 1.0317646 -0.19496086 0.9758277 -3.1451793 2.4332116 1.1820173 -0.8258487 -0.9944844 -0.7840959 -1.6887923 3.027331 1.2681777 -0.92105305 3.5456636 0.73388577 -1.3553541 2.4830453 -0.30927753 -0.16583781 0.99757147 0.82743704 -1.4438286 2.0043447 -2.369426 -3.2012987 0.5903684 -4.426708 0.042026013 2.6473894 -0.7011664 -0.054922935 -2.078533 1.4567689 4.219146 1.967932 -2.6679907 -0.8382419 -0.12238339 -0.9371221 -0.084529884 -0.2978954 -1.627369 0.4541379 -1.5462477 0.18475494 -1.3975984 0.15809238 -0.053451344 0.6128247 -0.5897743 -1.1849363 1.6788707 -0.081349365 3.2292078 1.861677 0.17679225 -0.87391555 -0.56535494 1.4952865 -2.953964 -0.34579867 -2.5626504 -0.6483276 -2.1112556 -3.7534974 0.10386336 -4.234249 0.5418506 0.07020411 0.45177728 0.27212495 2.4842782 -0.11612272 -1.7703129 0.43531394 4.0469575 2.6256754 -2.2643661 2.8622923 4.7322044 2.439755 -1.3270037 -6.0240235 -3.2042265 -4.1911197 3.5018506 2.4107075 -2.6017952 1.7387334 -1.0799501 2.967171 0.4352261 0.07232496 1.0598315 4.074105 -0.19698991 1.2052633 -1.0774451 0.66142607 -0.6000271 0.71712184 2.9178486	2-methoxy-4-vinylphenol is a member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group. It has a role as a pheromone, a flavouring agent and a plant metabolite.
124202394	-0.66857475 3.336769 -1.9809179 -1.0349778 1.2812914 -3.6807842 -5.7967663 1.6289206 0.41868028 1.6273036 1.9454154 -4.4914603 0.23045583 1.3268667 -1.1000129 -2.5504034 2.6731706 0.2275936 -8.588981 2.2664676 0.042644292 0.40869355 -3.28639 -2.2737753 -1.3886014 -0.2573297 -1.1790079 2.2041512 -0.76633734 -4.5349684 1.3960193 0.44237715 1.4848509 3.5308752 3.4453166 -0.29501358 0.2163991 1.8357923 2.9496145 -1.9752197 -1.8126259 0.81114334 -1.1153404 -1.1631465 -4.34163 -0.40303123 1.1114967 -0.7417453 -0.46836287 -0.7367033 3.3924847 0.054263197 1.2670103 2.583838 -1.5511996 -0.12828591 0.25928485 -3.035624 -2.2799182 -3.8039536 -0.2526153 -0.9162961 1.2985047 1.363102 -2.6185515 1.5335284 1.0811371 0.95391726 -2.0803826 4.31884 1.4029055 1.4028237 -3.9325352 -1.1713167 -3.6983948 0.7522473 -1.532522 0.5306803 3.6168003 5.2586284 -0.28899086 -1.8644685 -1.202656 5.41705 -0.70600265 -1.0765696 1.4938849 0.58846456 2.5544772 -1.2276293 -2.9443443 -3.06008 -0.7717202 0.7079225 -0.89391565 0.24257366 0.83579665 -1.7563888 -1.9659833 1.0219775 2.1737752 0.03938244 -1.6834334 0.7614364 0.20268005 -0.069568455 3.1621978 0.14542328 -1.0401789 2.5659685 -0.93923986 -0.5707916 -1.4939399 -2.105403 4.6434855 -1.1620402 1.7918712 2.0233057 2.3781142 2.8818662 2.124212 -3.6123483 -3.066828 0.77388483 1.890993 -1.4982994 6.3635187 1.9801534 0.49618444 2.3143804 2.2234168 -0.7718669 -3.4953952 3.1734529 5.143237 0.2638715 -0.3569995 -0.5635881 3.6133697 3.2073417 1.6059057 -1.25043 3.3317854 1.5050843 3.9157207 -2.3276567 -3.9046402 5.0349846 -5.11611 -0.263938 3.552806 -1.1085355 -2.9980974 0.34545308 -0.3182087 0.70776445 2.2585282 1.9981077 0.73093456 -1.4873924 -0.7819996 -1.7122288 -2.473645 -0.43997025 1.1295958 -4.5923343 7.5660505 2.6035519 -0.030564457 -2.2686172 -2.6417372 -1.392497 5.7041187 -3.1710083 3.5158165 -2.0385623 1.6778641 -1.2435495 -1.0306586 -0.5371112 1.3569185 -1.1665654 0.8459593 -2.6864235 3.2734606 -0.21670105 -2.7376385 0.13565457 0.96843386 -0.6010162 7.173999 -0.9972557 -1.2357073 -1.2750262 -2.6126356 0.0783865 -0.64279044 -1.2710645 2.1098206 -1.0184884 1.6373416 -2.7294357 0.6289769 0.41088995 0.11676114 0.25681686 1.0291435 -1.9099243 3.8599253 0.6353033 0.249388 4.674345 1.3606983 3.1027708 2.8938541 3.32078 0.042901915 3.9291673 0.16553125 0.32621455 2.010264 -5.6875267 -2.6761265 -1.2005938 -3.0410948 0.96460724 0.25492322 -4.323139 0.07325961 -0.1225155 -1.1076536 4.1799893 -2.1605885 0.30897832 -0.80591035 2.4664078 1.1542873 -0.28262264 0.82322174 -0.81746066 2.2760532 -3.3851895 -2.230379 0.36629602 -0.59162813 -1.6400795 2.2413228 -0.49569753 -1.6946473 0.5941299 2.7606304 1.8163456 3.7574139 1.1260334 -0.60858965 2.6705077 1.4577764 -5.2327614 0.99741846 -3.6400547 -1.1624368 -1.7150913 -2.0729918 0.0022885352 0.028911417 -1.1620717 1.621802 3.9186811 0.66392905 0.15659629 0.46229988 0.94463533 2.282427 4.400431 5.2642984 -2.240661 1.9131055 2.0798206 -1.6853342 -0.23089594 -1.8744686 -3.710401 -2.521319 0.03619957 0.7458651 -1.5209794 0.21164489 -1.2631994 -0.49835032 -2.1950703 3.0804322 0.3045311 2.7118273 -1.8050579 1.013324 -3.901364 0.4835334 2.903471 0.8752909 1.6400365	5-amino-4-cyano-1H-imidazole-1-carboxamide is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by aminocarbonyl and cyano groups, respectively. It is an aminoimidazole, a nitrile and a primary amino compound.
22318	0.33437347 0.61024725 1.1945887 -1.2992367 -4.349591 -2.926544 2.202882 1.0475361 -1.2718716 1.7969 2.9765656 -1.6941384 0.8314195 -2.183585 -0.7884172 -3.2060413 -2.0445106 -0.813674 -2.7308533 1.9826727 -5.0639215 -3.0522826 -2.073959 -2.3118484 -1.767631 1.2460489 0.71953315 1.0156711 0.51146287 -4.382526 -2.7136376 -4.2709656 0.35008076 2.674608 2.4972422 0.5416864 0.07175842 1.8254623 1.2939023 5.254988 -2.585488 -1.307715 0.04932107 0.16455612 -1.8813186 2.0538485 1.0632887 -0.15241879 -3.129846 0.20478028 5.371076 0.24587063 1.6263657 2.8421345 3.1198378 1.0477827 1.4111354 -1.1618809 -1.3546503 0.26066703 1.4837275 -0.3109901 0.4152026 0.29196727 -1.8049997 2.3664398 2.5150757 0.011844195 1.2631764 -1.484199 1.4087259 2.513022 -4.525386 -1.6966673 -3.4480455 -0.71069145 -2.0717869 -0.8617283 -0.42065698 1.3774338 -1.8650985 -3.6394596 -1.7799448 1.668758 1.0412862 -2.3675807 -1.1699108 3.146164 -0.181332 1.7313888 -0.46018773 -0.16417207 -1.4998869 0.90992874 -2.2886117 2.4205089 2.4168315 -1.5909455 -1.1308831 -1.1258808 2.5444264 -1.0698848 -1.6558081 -2.180332 -2.1967628 -1.8805963 -0.5436243 -0.2645809 -0.5938313 2.191837 -1.7743696 -0.24161673 -1.7743131 0.124971956 0.51988506 1.2511213 1.5309594 -1.4209702 1.1417234 1.0799252 2.5416214 -2.3918862 -2.0364532 -1.5509061 -1.0556409 -1.6259986 2.9570298 3.877279 0.16604146 0.15409794 2.8230991 -1.4020401 -2.9693418 0.61251825 1.7727929 -0.2114236 1.6321644 -1.7838506 5.1236105 -1.0595833 -0.51379865 0.33974272 0.6311141 3.2020462 4.6092076 -1.9088597 -0.7757088 2.4726064 1.9716759 0.037324034 0.13672882 -0.1527351 -4.284149 -1.234592 0.11710426 0.022719337 4.377391 0.176793 0.5397396 -0.22209978 -2.8411698 1.1079223 -0.86399406 -1.3851306 0.5791279 -5.6085677 3.8563023 2.3491085 -3.0633347 2.1392162 -0.033276528 0.78153193 0.5253795 1.0521299 1.7117126 -0.4966479 2.852947 2.0435781 0.86501646 -3.2206295 2.477493 -0.25837332 -1.9474 1.1152785 -0.6255081 -0.70939237 -3.5850787 2.4599679 1.9202347 1.465306 3.908683 5.090577 0.82721716 0.14342415 -2.5634317 1.2600907 3.2546952 1.1204059 0.41381508 -1.483774 -2.7883654 -0.78282046 2.4764984 4.292237 -0.84222156 -1.3818393 1.7877578 0.19361253 1.625867 2.5985749 -1.0226455 0.69563276 0.9415576 0.61695355 4.3677726 -0.7493389 -3.3697884 -0.10727042 1.3339059 2.5637772 1.6479697 -1.3175141 -1.4289589 2.0048192 -4.946316 -1.1495599 0.37849703 -0.29646105 -1.6385286 0.5991543 0.82771313 2.8109057 -1.9952581 0.49144292 1.8588438 -0.78454524 1.7390485 -0.7319341 -0.17193738 0.42640555 3.158224 -1.5787537 -2.3847106 -0.98307365 1.2315748 -1.7495401 0.75605077 1.5442299 -3.2712498 -0.84242606 3.1161025 1.7843539 1.0102075 3.1508663 -0.6974788 0.6917759 1.8886034 -2.136538 0.8496876 -0.59865534 1.4302745 -1.3490171 1.0518737 -0.13194638 -0.78765017 0.86023384 0.24869056 -0.4443979 3.754652 -1.3129768 -0.7560336 1.4787481 4.2812653 4.375433 2.927439 -0.6957134 3.108375 -0.1010831 -1.8349828 -1.7201712 -0.55537605 -1.3806697 -2.3253937 -1.0169855 4.435445 -0.78902644 -0.2499007 0.17178477 0.14600134 0.11655992 6.605892 -0.11049024 2.4201667 -3.4709203 -0.09857257 -2.3601966 -1.387928 0.5432898 4.477218 -0.32655424	Disodium aurothiomalate is an organic sodium salt which is the disodium salt of gold thiomalic acid, with a basic unit comprising two sodium cations and a divalent aurothiomalate anion. It contains an aurothiomalate(2-).
86014199	1.3945181 3.1280293 1.387236 -7.5971403 4.291181 -6.4628353 -2.441292 7.836998 -5.9444523 4.8733892 7.139404 -9.86515 0.4900235 -4.497358 -0.2576932 -7.130289 -2.7697935 4.549361 -10.51991 0.7570329 -8.872451 -5.44089 -0.96621263 -15.509087 -1.4361701 9.117502 2.2869442 8.042543 -8.785986 -6.312397 -0.7727736 -5.3710146 -0.9825181 8.691358 5.5037117 7.442968 -5.836989 17.17415 -3.1524937 8.19674 -3.7725263 -10.112899 1.1759988 -0.05422318 -12.329025 0.12253189 -1.3760062 2.3641458 -2.1271677 8.869144 6.7271657 5.5272684 7.3316374 6.9648385 3.9040577 -6.1150274 1.0294758 -0.48459125 0.6533768 -4.525072 -0.62703854 -9.719653 1.9891733 11.119901 4.6554613 0.24958901 -0.77156293 -1.2280533 3.115034 -1.1801951 0.5008461 -3.052649 -4.19647 6.3493695 -2.3925488 -1.8626276 -1.5764369 6.71344 2.7048292 3.2099602 -6.389705 -4.1384516 -1.2023541 8.197749 2.7034447 -0.78109515 0.86189437 3.972957 12.936946 -5.3645983 2.924172 7.453509 3.9724324 1.058972 1.4373646 -1.3022513 3.9184108 -1.9840226 4.3508444 9.680484 2.6377807 6.5063214 -6.6541495 1.3293077 -8.362261 5.640908 0.6255288 0.7244649 4.352718 10.522244 -9.573198 6.6221514 -7.2498865 -2.3825922 2.0208392 -1.1813685 -0.36209565 4.712404 3.2782376 13.661391 12.9637575 4.0168543 -9.146223 -2.864181 4.726436 -14.132061 8.589345 8.620702 2.233606 7.8017106 13.493477 -8.329405 -3.2167509 6.0135503 6.411227 -3.7258961 6.587088 1.9064916 14.621849 -0.15503378 -8.307731 1.1596103 1.5633322 5.5044165 13.294382 -14.868691 -7.2586994 12.406729 -8.319034 1.4992263 5.519362 -2.4871993 -3.2840605 2.2456236 -6.7058206 3.5360677 7.6717606 9.824096 15.648023 -0.7217272 -10.186396 1.5172459 -8.569532 -6.4697976 8.919424 0.10151394 6.3956213 9.4393215 -6.8400755 6.522868 5.0016 8.837074 -0.70718396 0.9567496 -2.707971 -0.18149912 15.754272 7.5504107 -14.631087 -14.775385 2.323325 3.7665725 -5.5595803 2.7535136 8.504317 7.0256815 -1.5833919 0.8512839 5.5203924 9.589108 4.288669 14.559333 -2.2255604 0.7537711 -1.8719225 0.5267974 2.5244222 8.210202 4.96924 0.6328623 -8.699317 -4.8877363 5.8416014 6.18239 0.9451473 -7.3992977 0.9304419 1.6986037 0.35045338 3.135106 -5.5663996 -0.3818539 5.300395 -9.200738 2.2758737 -0.9150629 -8.789542 -2.903315 6.4265637 -3.9904625 -4.4574685 7.060576 -7.404639 5.3010497 -17.646402 0.48661825 -4.728152 2.7547677 -5.9673166 8.16877 -1.885968 3.4674733 -7.3645782 -4.43383 0.67732644 1.4416162 12.213611 1.1428282 -4.8294954 1.5750008 -0.113861464 -3.466289 2.8482807 -2.1953783 2.2988575 3.6994028 6.1352324 -4.640258 -5.4266315 7.2020006 7.3251815 0.04721895 -0.073459595 2.1023016 -1.5148011 -3.788548 6.965022 -8.252067 -7.115655 -5.9854484 2.488874 -7.7220697 -0.21256316 -3.365737 5.8311424 -2.1159256 1.7789928 -5.1592226 8.915514 -2.3302705 -5.748555 -4.4866934 2.49034 5.1466985 2.8933399 9.436717 -5.182496 -5.342304 8.533004 -5.779012 -7.2580605 -1.7017939 -3.2421467 -1.6897633 12.573754 2.017124 3.4550316 0.5275136 9.49114 5.787241 12.427049 0.26458487 7.2457685 0.6188774 2.8961039 -8.796479 6.248673 0.21850932 7.37559 6.3431168	N-icosanoyltaurine is a fatty acid-taurine conjugate derived from icosanoic acid. It has a role as a mouse metabolite. It derives from an icosanoic acid. It is a conjugate acid of a N-icosanoyltaurine(1-).
6436624	3.2758403 4.2424564 1.710565 -5.5585017 0.20343955 -2.8152056 -3.656083 3.7673209 -5.189092 4.299906 6.1730647 -5.743018 3.0365956 -1.6123035 -1.2335261 -3.8414216 1.4035962 4.9902387 -7.6183147 -0.25883803 -2.507445 -1.6049236 0.9913424 -9.108091 -2.7917926 4.281241 0.25492585 7.7079067 -5.067029 -5.097642 0.66914666 -4.2059145 -1.8091205 4.790483 7.042451 4.493595 -2.9510326 10.072261 -0.77708364 5.4050393 -0.8082574 -5.942187 -0.6648804 -2.731113 -7.4899096 0.43453813 -1.6309134 2.5024562 -0.89626086 4.6245313 5.9849844 3.0361218 4.7527623 4.9738674 2.8952355 -5.7284756 0.68388814 -1.7868133 0.004599631 -2.4373574 -1.2362964 -8.385839 -0.2832638 10.807711 4.678508 1.2017138 -0.052108042 -1.4972267 4.1652446 -2.2265108 0.22233683 -1.857238 -4.3688006 4.0803514 -1.5099337 1.0298064 -1.8232 5.8729324 1.8760611 1.1221384 -5.021403 -0.34308946 0.5757868 6.554755 1.3736573 0.05317751 1.6930455 2.0320027 10.201703 -5.9853415 2.1436086 5.225024 5.3830504 -0.6831055 0.3002807 -0.79789126 1.933418 0.12066708 5.13657 4.7430835 3.3362885 2.5069973 -3.9588141 -0.46280664 -7.806144 4.614261 1.687575 -0.38588566 2.5316486 7.4544907 -3.5447893 3.3668702 -7.9220486 -2.0325055 -0.39329544 0.71715236 -2.3127873 4.009742 4.9988213 7.051524 9.6226635 1.8059349 -2.223725 -0.53524166 4.227894 -13.08867 5.981746 8.940766 0.9432738 6.855851 9.570488 -5.7425237 -3.7240903 4.024918 6.0728483 -1.6447816 3.2778392 2.888521 10.396979 1.7926855 -5.0777907 1.3710032 -0.5890416 3.1723008 8.11646 -12.974223 -3.9325273 7.95676 -7.030607 1.3767743 0.7919286 -0.124674186 -6.70891 2.5195863 -3.4491918 2.5164623 3.7799141 8.319548 12.601555 -1.7596896 -9.843667 2.6401737 -4.3587155 -5.6292014 6.267827 0.5430969 4.555174 8.642496 -5.0852957 5.912367 3.9425585 7.44755 -1.3524947 2.5028527 -1.9641932 -0.25606698 10.895777 4.3004036 -8.976968 -8.779759 1.3143531 1.6762794 -3.8290102 1.169931 5.9081163 3.2981422 -2.507511 0.5640368 3.3155303 6.427288 0.8609822 10.560651 -1.314245 -0.8632884 0.93101215 1.1676289 2.5971398 5.00594 4.116977 2.2747803 -4.647544 -0.34678853 2.2516274 2.6125422 0.91397744 -5.1920586 0.77123785 -0.060319107 0.76755106 1.1405768 -4.3628955 0.12851325 5.1101146 -8.061608 1.6343491 -1.326576 -4.195042 -3.1774836 7.197102 -2.2873747 -2.9496672 6.206313 -5.2553353 4.2880898 -14.935964 3.0886421 -4.4607496 0.2685392 -4.6536913 4.4802923 2.0780714 1.5499687 -3.0933266 -5.0299015 1.055576 1.6674137 9.517768 -1.0823437 -3.9051855 -1.2377211 -1.3696271 -1.3964924 3.1691682 -1.4645568 1.0792145 2.4963746 2.1617231 -1.280611 -3.4540966 7.2122164 5.3244085 -0.8743158 -1.0574712 0.27152294 2.0592747 -3.1446435 5.6516905 -4.948009 -5.310641 -4.029511 2.0833855 -4.1108484 -2.616747 -4.002548 4.392729 0.501352 0.9265759 -4.5442753 6.238275 -2.0570111 -3.7780364 -3.65663 1.8909866 2.3561566 0.18427633 8.84538 -2.8310008 -2.2690556 6.537097 -3.6729128 -5.175498 0.76803917 -3.0721529 -0.739226 6.7061105 4.8114047 2.2488954 -3.2995615 5.253604 5.6099353 6.583925 2.688544 5.0944576 -0.3491676 3.8123987 -4.5249233 4.1506696 0.32457387 1.8005476 4.08263	Ethyl palmitoleate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of palmitoleic acid with the hydroxy group of ethanol. It derives from a palmitoleic acid.
46931181	5.0077724 14.310579 5.5195208 -15.213787 6.3145003 -20.952847 -2.8010907 12.878979 -5.0812073 7.867978 10.717313 -20.868237 -3.0401106 -2.4229512 -2.2076972 -7.9429197 -1.6817887 7.5934997 -30.022104 4.3722553 -16.617514 -16.137598 -4.810948 -29.397116 -10.368717 19.354647 2.8483176 18.0364 -10.94848 -13.474818 3.2219875 -9.713512 0.17289266 17.038284 22.321957 12.04003 -12.398696 33.4184 -4.965817 15.112015 -11.734269 -18.552935 -3.7175317 -5.204615 -23.809832 0.0053266287 -5.7230506 10.163455 -2.2543354 23.024994 19.441002 7.007422 16.575514 11.640866 19.170053 -15.638964 2.6598725 2.0997047 -1.5032489 -8.271002 -1.0443331 -26.930285 6.451929 29.640766 9.732056 1.4063909 -0.4523369 -0.7874782 4.762316 -7.0865254 -0.9591328 -1.8865119 -14.938206 15.611538 -3.783749 -0.71740466 -9.388972 16.671194 1.9696809 3.820722 -18.440228 -9.171495 -1.0014983 15.642598 5.6071787 -2.0629308 14.429166 8.0552845 28.728683 -13.285897 5.110836 11.924133 11.482169 -1.648504 1.7249341 -2.4261432 8.944918 0.6401114 12.316176 15.499059 16.6855 12.40779 -17.165314 -1.9966749 -12.610095 10.435759 3.5692415 6.72042 8.9709 21.43864 -15.114065 13.884851 -14.077704 -3.4257226 10.878799 -7.635131 -4.952463 10.407639 18.060938 23.128263 28.295156 9.983784 -24.659733 -2.4569533 9.783555 -36.616825 21.928005 26.796928 -3.2336104 17.379965 24.045034 -10.851935 -13.291997 15.719063 25.357653 -5.0021424 13.705401 3.4495614 34.943153 3.2836373 -16.614992 2.5239542 3.5226529 11.8944845 33.733364 -33.16665 -14.158509 30.563457 -23.4912 4.4726253 13.928404 1.686624 -19.206081 8.041641 -12.364367 10.80301 22.689898 26.539383 38.70698 -4.237037 -27.302055 5.291458 -18.591473 -15.321315 18.233232 1.3044796 26.631962 21.114483 -14.516837 14.293971 13.098354 25.065947 0.9249468 -0.20964016 -6.374127 -1.5089043 34.497807 16.586994 -27.36119 -27.899824 -2.7420394 3.3380377 -14.086737 3.9212189 16.772919 7.789078 0.4821383 -3.4278097 12.674098 18.182196 8.721705 29.330458 -5.2292166 -0.3990295 -1.4840634 7.1915016 1.6743723 15.5242605 9.578083 2.670789 -14.599412 -3.3265603 11.170397 12.987475 7.045888 -15.707301 0.4120468 2.2150037 1.7834888 6.69847 -5.9185295 -2.762552 7.242105 -18.313623 -2.8245845 2.8459282 -17.707441 -0.8797003 21.88555 -11.26632 -9.0960245 8.588644 -10.074584 13.632909 -38.105854 -2.1143796 -14.961644 1.1550204 -11.745706 17.294802 -0.13871326 5.1964717 -12.852798 -6.7628927 -0.31768128 0.37267038 28.887108 1.4023626 -13.358195 1.4144421 -3.5217235 -8.358006 6.2774496 -6.1972976 13.87934 8.287306 4.536271 -10.092791 -8.298713 13.895878 13.674828 -1.1065053 -4.554514 8.898201 6.1459613 -1.3324593 10.837373 -23.6606 -17.350681 -5.5707293 -0.21620035 -13.547557 -0.0479151 -8.869772 14.175792 -2.2464197 5.1064186 -12.817672 20.17429 -8.101383 -10.927728 -6.707638 2.7512708 2.115515 9.759203 30.132168 -10.952255 -15.100878 18.26721 -5.746067 -7.5432205 -6.1108136 -6.7283664 -5.8559594 23.409323 3.4195976 1.2001939 -3.6360078 17.425455 12.144088 18.597784 0.56271863 20.758179 -1.8179035 8.066701 -22.284304 9.657254 -2.1131434 14.13495 12.859303	Ins-1-P-Cer(d18:0/26:0) is a ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base or at C-2 or C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-hexacosanoylsphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/26:0)(1-).
145944428	-2.677879 4.6378856 -1.8503479 -2.9595582 2.505562 -4.876019 -7.319536 3.3034701 -2.1334608 2.5207458 5.8290663 -5.119463 -0.2222714 6.7382164 5.0051804 -3.831199 -0.6239645 0.31521565 -10.5651865 4.339791 -6.5289903 -0.2358713 -1.5112547 -5.0492296 -2.8982706 -1.1395798 -2.0401356 7.0241585 -4.0515094 -4.249996 -0.6880622 0.051685497 1.4250292 4.678769 0.6206596 3.49057 1.8728045 5.608398 0.083396025 -2.953729 -3.3177555 2.248651 1.1748209 -1.7983977 -4.3725386 -3.383949 7.5138135 -4.586808 -1.0272385 3.5284593 6.015309 -0.46628422 4.5146484 2.384605 -1.6388766 0.19248107 -2.96044 -3.6054847 -5.6782603 -3.2315648 -0.3349822 -0.8213584 -0.2146059 2.4494357 -1.987252 1.183452 -0.7345249 -2.0318437 0.69801986 3.5577047 -0.48872358 1.516857 -2.585293 0.77154166 -3.2507548 0.05075784 -5.9773436 7.14627 4.570358 7.935343 1.9625802 -2.2675946 1.8679762 1.1621531 -2.7259703 -0.7820592 0.16666207 -0.5015736 9.196744 -1.5649967 -3.4121842 -5.4224877 -0.23017792 0.43152156 0.36980987 0.7467096 2.7732134 -2.2028902 -3.4280195 1.3917233 -3.3987656 -0.7859994 -3.9912305 -0.8549788 1.8926873 0.76394403 1.4407066 -6.048298 0.5610197 4.998751 -5.2416034 -2.6247082 -4.2755675 -2.6962125 4.7896037 -0.5471693 3.9425833 2.5967815 0.511835 6.205645 3.9384124 -1.4066708 -7.4741545 -2.6807857 7.421319 -7.7414947 9.008846 2.2216918 1.5051979 2.1150982 6.3213296 -2.2793405 -5.4293613 4.9108806 5.689479 3.8821726 0.23592919 -4.875615 3.2202842 5.6022744 -3.497186 0.96322346 -0.94437456 2.5360005 9.882001 -7.238665 -2.8904507 4.5672855 -5.8217177 1.0034095 9.443284 -3.6996086 -6.2590065 -0.11966264 -2.2467487 1.3215283 3.513677 0.8497803 4.087698 -5.7760296 -1.795691 -1.0556638 -7.0968575 0.04506588 5.330923 -5.3971124 9.544001 4.0198107 -4.2749496 -1.1327169 3.0240326 -1.921518 7.034644 -2.2540524 3.2011929 -3.6267421 4.6566405 0.42980576 -3.7830174 -2.1373332 3.905512 2.7975733 -2.8432093 -2.4036002 4.7423496 1.7464758 -5.323479 4.695915 -1.703996 0.16781896 8.301006 0.70481056 0.28341258 -1.1918207 -2.7975333 -4.732612 1.0221307 -0.7720474 0.22551243 -1.0647923 -0.017843597 -8.01531 3.279736 5.5598598 0.53231776 3.0388165 -0.8251235 -0.692417 5.2770257 5.956834 -3.0669851 4.622889 2.134724 3.0746703 4.2864847 3.3326323 -2.0457623 4.421609 -1.3709179 -0.9476988 2.007126 -9.56846 -7.105047 -2.0947502 -7.315621 -2.0520043 5.9936237 -2.022276 2.395421 -2.7533073 -0.5933778 10.260301 1.2325304 -2.7340872 -0.924726 2.147041 0.08158708 0.97473335 -0.60896224 -0.288773 1.7779937 -4.0936103 -2.6292694 -0.9922812 -0.46859744 -0.9237565 6.45363 -1.2932065 -3.8261633 0.4394312 0.365616 4.35192 7.59151 -1.7131866 -5.597714 0.70365626 1.6841671 -6.0127907 -0.0005176645 -5.081833 -0.7336432 -2.7431 -3.9255002 3.0390747 -1.7613571 -3.3195367 -3.9552648 1.6676022 -0.61182034 4.1096554 1.4373761 -2.2517529 2.8266213 6.575883 11.959429 -4.2892942 2.6022215 0.81042606 1.674705 -1.199914 -4.567347 -7.111759 -5.281183 5.7770853 7.3562675 -4.280186 5.4129915 -1.4949007 4.1610217 -1.039099 4.604517 0.7543359 6.048545 -3.6438756 3.141692 -3.4713845 -0.5877845 2.3531353 1.3654966 3.828535	Glymidine(1-) is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of glymidine. It is the major microspecies at pH 7.3. It is a conjugate base of a glymidine.
86289534	4.377787 7.7232785 3.473328 -0.29247132 0.734459 -11.9133835 0.7999028 4.7804413 6.0465603 3.8526049 4.605535 -3.4979322 -4.3087173 3.9719296 1.3971345 -4.0208764 1.0459646 -1.8212386 -11.353453 5.807793 -7.1467304 -8.56208 -8.40995 -2.6333785 -7.6774654 1.8521738 0.027012736 3.5593715 -1.8994057 -3.8025377 -1.5713284 -1.0847589 1.1798323 4.025818 9.280175 1.2382566 0.095494494 6.017008 -0.7479095 -0.24280585 -7.7315474 2.041984 -1.8316587 -2.3843627 -3.5481942 2.894429 3.0441923 -0.1403285 -2.6274822 3.3566155 8.966268 -2.998431 6.5173235 2.363503 9.106048 -1.9159132 -1.4497373 0.5976047 -6.358917 -2.5443275 4.3437753 -4.20967 0.7815671 4.3402967 0.29793182 1.3260992 2.8381336 1.2745947 2.3030713 -4.018659 0.80441225 3.1858933 -6.6713963 2.224978 0.1766586 -1.1465468 -9.7511015 4.017415 0.3125593 0.7897815 -2.5554485 -6.019032 -2.7586024 -2.0442197 -0.2890099 -0.4172651 7.869701 4.0090995 4.6738625 -0.5164784 -1.5145036 0.15173207 0.9572537 -0.85575956 -4.243973 0.13142093 9.474078 -0.6595603 2.9682498 -0.97687566 6.2791038 2.361747 -6.6769085 -1.4325752 -0.43386132 -1.1090515 0.81887245 -1.7945914 4.563688 4.265004 -6.469488 0.036366284 0.7862139 0.5121645 9.375065 -0.50258327 -2.0956821 -2.686746 6.588089 2.4928758 8.413777 -0.29072264 -12.165303 -0.6477946 3.3963337 -9.707004 8.966386 6.3547907 -2.4352274 5.637446 1.9232664 1.8815345 -6.190134 7.2934394 10.569949 2.5592895 8.163119 -1.5397141 7.8209076 5.7081676 -0.42696023 -0.30963555 -0.15748997 3.6632655 11.088545 -4.8394046 -0.7565761 10.683514 -5.4962215 1.3778149 6.34728 2.8984623 -7.889408 -3.0589783 0.6306919 4.425677 8.713795 7.0721383 8.407662 -1.5058122 -6.6578875 3.161332 -7.03065 -1.2976727 3.0967793 -4.618884 11.909434 2.5864646 -9.023244 -0.050280027 6.086981 7.514781 4.6517286 -2.8022342 -1.820988 -1.3343881 8.22719 5.182509 5.7935987 -0.60140973 -4.7544255 2.761813 -4.9683495 -2.4287477 -0.16047093 -2.1944716 2.7002828 -3.4173303 2.3818426 -0.6788173 2.5742273 6.3422904 1.9644128 2.5416048 -3.2955182 2.2208056 2.4002671 -0.5999482 -4.0879593 -0.085090056 -5.283125 -2.9232626 5.0702868 7.940952 4.547445 2.4740906 -0.3413666 1.6689576 4.050076 7.322711 0.29084066 -1.9652625 -4.2728324 -0.5654743 -4.160028 1.6266549 0.26398155 1.9017706 6.7151747 -0.98530185 -3.5518758 -3.4200184 -1.546626 4.7190504 -2.4268656 -7.5841603 -2.4732335 -0.73453206 0.73075885 -0.36235732 -0.9446798 4.4490266 1.0765065 1.326273 -0.588736 -1.145172 7.9367514 -3.6844249 -3.4457703 -2.5368552 0.80303514 -0.31481063 -0.5246653 -2.7401874 7.5083175 0.5689558 -0.05493547 -0.9748077 1.5366924 -1.4194251 1.8671526 0.60724133 -0.9318155 0.9934701 2.2074502 4.7719674 -1.0755199 -8.090504 -2.5439014 0.9635449 -1.662199 -1.1326685 2.4241605 -1.2744439 3.3281264 -2.7934487 0.87302685 0.60938853 3.2904496 -1.3180062 0.85787284 3.6614892 4.7796082 -4.233782 8.980015 6.5817842 1.4177014 -8.559665 2.0158918 4.1987953 4.7528453 -5.218469 -4.1428866 -0.7824013 4.3493395 -6.2196026 -0.14179917 -4.3583946 2.9623413 0.1754771 4.2582483 -1.0182842 5.986199 -2.0419075 2.7599936 -4.6835427 -4.4054313 1.9075933 3.839036 4.0399256	D-ribofuranose-2,5-bisphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribofuranose-2,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a D-ribofuranose-2,5-bisphosphate.
71668332	1.4795603 8.688771 -2.2198477 -4.488063 -4.3687267 -10.754894 -4.0485396 -0.8941361 2.8403223 3.684693 10.593168 -8.946709 -3.695633 16.17452 6.314028 0.46629658 11.664672 1.164038 -19.827839 9.235582 -3.7775025 -11.981786 -3.3905952 -3.8441582 -2.5775175 -0.50967336 -1.1509869 14.073502 -0.4734924 -5.1785374 2.3834124 -2.8945394 1.7439207 9.267502 10.608924 2.2169771 -3.5929415 7.6638207 -1.0384277 -4.757295 -4.9157076 2.157244 0.70687586 -9.611188 2.2374399 -3.3055472 6.516906 -3.6787233 1.50737 11.817656 10.001667 -5.0471444 6.902757 5.1064014 2.7081962 5.2343254 -8.61238 -0.017795205 -7.461891 -2.0136955 -0.52278334 -3.5994632 -5.1354737 10.954203 -3.8240235 -3.5570543 3.1892383 7.358778 -2.9679737 4.153204 0.6733352 -1.3090484 -6.5087533 0.76604414 0.1228901 -6.56884 -12.289153 16.543732 10.957647 12.908912 -6.3383904 -6.230892 -1.9401081 5.612708 1.2436892 -5.295242 2.6303592 -7.4115267 14.535262 -5.4649835 0.42858583 -1.4252439 -3.8557858 0.51718324 -2.7720637 6.5541277 2.8280897 2.651884 -2.2157688 -2.687072 4.8786416 -12.413105 -14.837136 -2.1769564 11.399196 3.2298615 -1.7845153 -6.5971947 -1.8550678 2.8412616 -8.18073 -1.1063716 0.6479979 -0.75389147 15.327909 -6.7546105 0.7225756 -1.6807574 7.6207185 8.33239 7.9639244 2.6578138 -10.7484665 -1.9473344 12.858246 -14.802071 13.179045 5.3686705 -8.19637 6.0629516 4.5630364 1.832779 -17.15367 6.597984 18.990496 7.5844517 4.3249426 -2.4314563 8.639444 15.383089 -7.2440686 -2.9654715 -4.8668294 4.157165 12.413935 -5.623288 -7.337211 7.6342278 -11.214332 2.7597094 9.050456 0.639586 -21.709373 3.8737464 -2.8631134 2.9653256 13.523356 4.4651566 2.0566514 -9.215503 -9.6620655 1.9439414 -6.7837057 -1.7328327 6.0884714 -6.5774517 20.689909 9.393954 -9.357162 -6.521686 1.2308664 6.935894 6.7887535 -4.557272 -2.0872865 -1.1809645 7.341749 5.826593 -2.8491282 4.115367 -1.7079855 0.30575487 -10.66598 -3.2963896 2.7463064 -6.4436636 -7.5473394 4.322572 2.5331109 1.2110837 2.6746874 6.1672235 1.334801 0.56217885 -6.652224 0.51542217 5.453781 -4.558877 0.91749525 3.3698454 3.855866 -8.069097 5.0468836 9.298977 5.482029 1.5279256 -0.5056371 -1.9451053 5.1435046 6.207206 0.17626351 6.8766603 -3.0221596 -3.343715 2.1493602 2.5509565 1.8294309 4.0952215 -0.008297801 -2.5576346 2.0377169 -8.541855 -1.0285784 3.1478858 -8.18169 -7.674261 1.0509572 -4.8981805 3.2760339 -2.4137383 6.1740394 7.4115033 4.4442425 -1.3362948 -2.4961536 1.6721277 0.2445465 -1.354477 -3.3101652 -7.779423 -2.253829 -8.583974 -7.2729836 -0.7524251 1.6398301 -4.1823454 2.7092946 -1.0739133 -2.5245433 -2.774881 3.2187495 5.9139156 2.4426289 3.582672 1.585918 1.6483238 3.9386177 -12.155536 2.8225756 -2.4896297 -4.689838 -7.3107243 -7.1436534 0.6007533 -4.073124 -0.420115 4.4399505 2.3106923 6.059205 3.5499928 4.985905 -3.847366 0.22212936 10.914744 14.0843725 0.6244899 4.7196736 2.4315202 3.171165 -2.8461409 -14.0537615 -10.156136 -8.211842 8.790688 8.79667 -10.667092 -0.8049166 -2.4121156 13.055267 2.701757 0.19639745 -3.2499735 16.651941 -2.7960005 1.595004 -12.622813 3.598869 -4.1953216 4.9719577 10.028937	13-deoxydaunorubicin(1+) is an organic cation that is the conjugate acid of 13-deoxydaunorubicin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 13-deoxydaunorubicin.
72193779	12.383558 25.784325 8.6551485 -13.881039 5.417359 -27.650927 -10.629235 17.388384 -4.6558714 20.298275 29.96436 -18.806404 4.134392 7.9285603 7.3989615 -14.142746 9.3634 6.715414 -40.574173 12.720149 -21.12305 -18.128649 -16.566736 -26.481537 -21.692327 13.63793 6.215914 28.842768 -13.650781 -20.242996 -0.78134644 -7.530002 -1.5696886 19.016365 32.543167 15.482181 3.1198435 28.365925 -0.78695214 10.548083 -10.340142 -11.977361 -6.119893 -9.655079 -24.591957 4.648181 7.211224 1.1368159 -6.9530554 10.536108 30.489075 4.6892986 20.791355 15.803079 20.390352 -12.985839 0.9583704 -1.1069062 -7.8240128 -16.051281 5.6334515 -20.712536 6.907667 25.536304 2.2083566 0.86937034 8.513232 0.7413053 10.381463 -9.22478 4.5442424 3.5729947 -23.25833 9.662462 -3.5440557 6.4356933 -20.981909 15.966121 10.932919 7.98034 -13.263249 -9.256012 1.6480435 18.57116 4.3635135 -2.8846264 10.586012 7.702503 26.646267 -17.649158 -1.225655 3.5472245 15.450737 -0.8613448 -10.15279 -1.8626245 14.024673 -1.1134466 8.470879 9.439217 14.228514 10.936977 -15.52306 -1.824723 -11.29788 3.9339087 1.6573046 -1.4107914 13.488748 28.686295 -23.00801 -1.6542604 -23.299028 -7.9106507 14.479315 2.1711326 -11.467174 7.8700023 21.39447 22.789454 34.483295 -2.295847 -20.06579 0.3915711 21.09233 -43.304832 36.34991 29.314611 -6.7310734 31.059572 22.98697 -10.01622 -20.931185 20.485743 31.647575 -3.2318757 12.685707 -0.5328149 36.659264 18.900703 -3.856005 -5.2954917 7.3685737 20.18454 34.57005 -37.914963 -8.796491 36.57087 -30.001741 0.6261405 13.230069 -0.45955673 -30.877998 3.8408833 -8.444948 6.6695476 16.202578 28.490683 36.567436 -13.379385 -23.516035 9.096618 -21.239239 -16.201368 19.996628 -9.67357 27.049547 23.064056 -21.38037 5.4727654 7.691147 19.897295 8.975883 -3.4432302 0.7266477 -4.6188188 34.60427 11.487775 -7.392492 -12.146961 1.7411997 2.5371652 -10.898531 -3.5917609 18.775192 3.3220453 -6.5264993 -4.910693 8.030329 7.2094164 14.850948 24.113577 2.2187402 -4.482048 -4.21774 10.568398 8.558313 0.59173983 3.999821 1.8576417 -9.883042 -8.60975 13.361941 16.342583 6.05753 -2.9111226 3.6471255 -7.906496 15.586003 9.510951 -3.4137902 5.4598494 8.453766 -7.3408613 2.7984626 5.688713 -3.3049288 0.17622894 19.237806 -5.040001 -6.6702766 2.7103972 -15.476915 10.631096 -33.520008 -4.387056 -12.064945 -3.4254897 -3.7713027 4.6126256 2.7103899 14.908041 -6.680804 -11.863615 3.8826308 1.3159558 28.70346 -8.26412 -9.675799 -9.84568 4.3787613 -2.5620666 1.2176341 -9.864624 12.142438 5.8005548 1.6176159 -5.939702 -7.664369 13.505128 21.904926 8.051363 5.1188335 2.262535 1.766021 2.0635352 14.864041 -23.187866 -14.028684 -10.451636 3.4438694 -12.571499 -6.973406 -7.8873878 9.938127 -1.9115665 12.412057 -1.1078888 18.700224 -8.640226 -6.01869 2.8469996 13.465726 1.8771887 18.051735 19.036978 -1.6116034 -11.2986965 10.002685 -2.1072161 -4.9487867 -0.910094 -13.980832 1.720619 20.770437 0.939463 1.4364668 -12.566924 14.354755 4.5918713 20.897348 3.143011 18.512066 -6.5095816 9.231604 -16.921955 0.7385111 10.287739 6.2660108 9.340179	(2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-) is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA.
54728493	-3.879215 7.80104 -2.9513297 -4.270275 1.964047 -8.396361 -9.993924 4.6905246 -7.0311155 4.3147798 6.4271483 -6.1287036 -0.4494959 6.7132545 4.325594 -3.46094 0.5682661 0.489901 -10.938544 5.330861 -5.9191546 -1.7863662 -0.8574533 -8.695628 1.1351017 -0.7752517 -3.2915087 8.129196 -2.0471463 -9.250142 -2.318288 -4.3771415 0.90623635 3.3625808 1.3134161 6.0403852 3.704317 7.162887 -3.548715 -0.35270697 -7.5903506 2.0201325 4.1949377 -5.4720516 -6.5736647 -2.6189728 8.765632 -3.584045 -2.3552127 4.228766 9.743728 -1.9773647 4.5947003 0.51942575 -3.8139293 -3.5623925 -4.692288 -6.6921864 -7.361345 0.13216141 -2.1081388 -0.20047796 0.55274326 5.3614035 -0.1422397 5.2643876 -2.3470542 -2.4452784 -2.0459871 3.980083 -0.7174133 5.6262426 -3.9684508 2.2308283 -3.8620677 -0.41954744 -5.0935574 7.7618303 6.104988 9.87184 2.9627929 -4.1659803 2.8848338 0.19920686 -5.3777847 -4.1661253 4.3784833 -2.4306743 10.139066 0.12052433 -1.9705303 -8.368549 0.455603 1.0081758 -0.4389763 2.216709 -1.7300502 -1.4124858 -7.346651 -0.29984993 -1.4862739 -3.5360026 -6.468945 -4.3028145 2.6042194 2.601134 0.602499 -6.1873837 0.7871368 1.7929022 -2.982526 -7.492755 -8.17118 -4.2533565 9.116885 -3.4386365 6.188683 2.6787448 -0.99158084 7.181223 2.253179 -0.5836344 -7.5926757 -0.45415422 9.103745 -10.620251 6.115497 7.0275536 1.5611769 0.2807415 8.85576 -1.2921762 -10.884175 4.1054926 6.354233 5.255102 -2.574944 -7.547814 2.4271262 3.6893725 -4.679298 1.1888394 -0.7913258 3.139584 13.652787 -7.8030725 -0.060154557 3.708694 -8.431171 3.705086 12.375511 -9.106407 -16.14597 2.3912246 -1.18712 0.32951364 5.135191 -0.45569938 2.9451754 -10.066466 -1.5323815 -1.7759168 -5.988069 -2.98332 6.22195 -3.287564 14.007494 5.4701443 -5.188911 -2.4322884 1.7286224 -0.96677005 7.9987965 -0.328238 4.2384806 -6.288836 7.8569813 -0.27126056 -9.842194 -3.6826782 9.016384 -0.1574719 -7.733656 -3.0322053 3.4782593 0.9745586 -10.136534 5.09765 -1.8717262 0.12757334 8.328924 -0.9585201 -2.357168 -0.93972397 -7.580448 -3.9127505 5.262816 0.7465489 -1.5837023 0.9305806 -1.3668714 -11.428327 2.8876925 5.579144 3.3889425 -0.62982327 2.1987853 -2.7052233 6.888138 4.6339283 -2.6475148 7.314175 1.8579755 -0.5537837 5.610523 1.0252297 -4.6180005 5.58788 1.223154 -4.1069007 3.434359 -9.128442 -7.619035 -2.986874 -12.239002 0.35587096 5.9696856 -2.0570734 0.9332389 -2.6037045 4.317119 11.936873 2.8869762 -1.2937418 -2.6745458 -1.2952876 -2.9429126 -1.0756335 -0.67090505 -0.7695994 1.0011325 -5.1194887 -3.4383922 0.1683961 -1.7973491 -4.956155 3.4028225 1.0463347 -6.8105783 3.241811 3.8101664 8.611853 6.097355 -0.55934453 -4.9998446 -0.17746454 5.883676 -6.7770476 1.420614 -7.130246 -0.84094274 -1.6087317 -7.4392257 0.22175965 -5.106525 -2.464727 -3.8132734 1.3207784 2.4495647 5.066818 3.0041375 -5.094715 3.526163 11.76712 15.154417 -5.2202964 3.1299198 5.119098 -2.1416886 -3.0593748 -9.352205 -11.475584 -7.653756 7.6719685 4.96748 -3.5575476 6.738293 -2.2142415 6.399228 0.088963 2.9986634 2.241873 8.598344 -6.1231623 3.9736784 -7.780535 1.688156 3.569744 3.3221424 6.4929557	Diphenhydramine salicylate is the salicylic acid salt of diphenhydramine. It has a role as a H1-receptor antagonist, an antiemetic, a sedative, an anti-allergic agent and a muscarinic antagonist. It is an organoammonium salt and a member of salicylates. It contains a diphenhydramine and a salicylate.
13838	-0.76554847 -1.6789767 -1.704936 1.1594968 -2.4877372 2.4729023 1.9698359 -2.5038643 -2.1824346 1.133972 0.3217652 0.048086405 1.5619056 2.8021998 0.45146874 -2.7155323 1.2205254 0.030649722 -4.007077 3.4356165 -1.1374297 -0.6183849 -0.40892786 0.44111067 -3.778568 0.047255374 -3.1057267 0.3814556 0.5895121 -4.4772506 -0.50551593 0.637788 0.59288394 5.3767114 2.8562136 -1.2641624 0.9713231 3.5924954 1.3949008 -0.51798475 -0.32461828 0.6246908 -0.004378451 -1.4243942 -3.0936978 -0.55785674 2.2247076 -2.3007245 -0.61281395 -1.7944751 3.1429162 -1.4173688 1.5552758 0.5523937 1.7966397 2.509427 0.48966172 -0.819034 -0.8771841 -2.6889997 2.0186028 -2.0933673 2.0155969 5.669956 -0.642555 0.9922712 0.98584235 0.6400692 0.7704096 -2.1137402 -2.151846 1.3609838 -5.3241863 -0.3447447 -1.0589964 0.34269494 -0.60343885 0.44382617 0.6880419 -0.43068755 0.2446372 0.48354638 -0.60011756 4.1982822 0.37479964 -0.5356216 2.405961 -0.7051999 3.394626 0.07682143 -2.8146024 -1.7106562 -0.22004795 -1.1383375 -1.7901838 1.3858238 3.1412673 0.02147219 2.3938725 0.9584042 3.000088 -0.9334104 1.757813 -0.032504864 -1.5018309 1.8984752 2.9508085 -0.27962738 -0.17411509 6.6442842 -2.812456 2.9816635 -4.2470145 -2.323464 -0.97973245 2.1033387 -0.6044377 0.030701846 -0.50758606 1.1023697 1.3200449 -1.853012 0.23996115 2.0553343 0.32932666 -5.6688094 3.9272656 2.9341745 1.3751396 4.684882 2.4037166 -4.0639763 -2.9554615 1.1452696 0.9637243 -0.86828506 0.86062175 -0.44586694 1.5536487 -1.9997491 -0.72721463 4.305467 1.7846234 -0.9317535 2.9229572 -3.0088842 -2.8080502 3.2616925 -2.3051414 -0.6672845 -1.5911036 -3.0175173 -0.9849079 3.2327337 -3.2015982 -0.7954644 -1.8227084 2.8113847 1.9995955 -0.9658712 1.2898403 -0.47136295 -2.018624 1.6090139 0.63467616 -1.3379965 3.1315312 4.070077 -1.0684444 0.8305185 2.8866851 2.9177454 0.8152122 2.638263 1.9592967 -2.654429 4.635735 0.7560421 -1.8614036 -1.4121809 0.8260776 0.5652995 2.0761192 -0.34237957 1.0941702 1.4347777 -5.588452 3.6565838 1.4943453 1.1187598 5.3779297 1.4938246 -1.3698152 -3.7118802 3.6157854 -1.3675421 0.64134437 0.35368702 2.1856723 1.107029 0.21260923 2.1149638 0.8867067 0.55830127 -1.0086013 -1.7795141 -0.25806275 -0.5948297 1.4094013 1.0875143 -1.0101328 2.3464053 2.3651845 1.4121616 3.8737688 2.881229 -2.2295938 4.988594 -0.9408585 2.6478333 0.915164 -3.0767012 0.04524234 -2.8125942 -4.438316 -0.95985883 0.6772455 -1.0138929 0.95624757 0.7054236 3.238772 4.906241 -1.1354009 -2.1908326 2.4694512 3.4042823 -1.6925409 1.4180909 -1.4805521 -0.53580344 3.9479907 -0.6503732 -0.81471837 1.2759786 -3.2593575 -1.9348216 2.5140102 -1.497664 -4.829586 -1.189016 -0.7909009 1.0724355 5.158036 2.720608 -0.21752474 1.9461586 1.2039751 0.35546666 -0.1510875 -3.5843637 -0.3605794 1.3586521 -3.6573963 0.5907928 1.5180768 -1.5544853 0.47239017 0.24018966 1.7751628 -0.28363436 -2.0186007 -0.32813498 3.8516443 0.45878312 1.4617772 -4.16299 -0.063977376 3.777396 -1.1304637 -2.3260577 -0.671933 0.385251 -3.0597377 2.5895922 1.6859357 1.8950319 0.4221719 -0.013751503 -2.2760801 0.8950583 4.1686006 -1.1434106 2.3723984 -2.6817155 0.81247383 -2.8833435 -2.2734597 4.944509 1.437985 -1.9123014	Hexamethyldisilazane is an N-silyl compound obtained from ammonia by replacement of two of the hydrogens with trimethylsilyl groups. Hexamethyldisilazane is a derivatisation agent used in gas chromatography mass spectrometry applications. It has a role as a chromatographic reagent. It derives from a hydride of an ammonia.
25201578	-1.8217169 0.95744604 0.64590055 -2.419526 2.2551522 -6.063613 -3.6073802 3.1677763 -0.77416563 2.4426475 5.845692 -4.831247 0.1519703 5.030466 4.092801 -3.096788 -0.6228954 0.8160494 -6.812211 2.9918032 -5.5339518 -2.723844 -1.3999442 -5.3922315 0.65089047 0.0967758 0.094511226 4.838153 -4.6846533 -0.4235059 -1.7630848 -2.7416792 0.5370691 2.6868045 0.43473965 2.6877 -0.32642388 3.460839 -0.211169 -1.4977355 -1.1343778 -1.8742024 0.98447037 -1.229962 -1.6840289 -1.2113746 5.9367814 -2.437427 -1.5929278 5.303368 4.5622554 0.6666645 4.1812634 3.4722166 -1.5134437 0.34179392 -3.7070534 -1.8770758 -2.834187 -0.9250633 -0.58109117 -1.0387962 -1.5346999 0.61188847 -1.2258942 0.51495963 0.10111785 -0.3892054 1.3695619 1.4059002 1.7351531 -0.6968439 -0.13559072 0.5132686 -2.8135943 -2.62687 -5.1242156 5.995544 4.8180337 5.8115096 0.8058361 -3.275772 -0.06296924 -0.033999853 -0.3514256 -1.1390654 -0.37600368 1.295683 5.4384084 0.20392175 -0.25513324 -1.3041457 -1.8292811 0.12766036 -0.35833317 0.41708633 3.754862 -0.8507755 -3.03609 1.0955771 -1.589156 -0.7077645 -4.955696 -0.89849466 1.8254417 0.78125936 0.3362869 -4.8972864 2.6272466 0.29414567 -5.950575 -1.6118914 -1.5897458 -0.53637886 5.136767 -0.833107 2.4177415 -0.91500837 0.636367 5.3414564 5.099106 -0.28946787 -5.734949 -3.7340868 4.697849 -5.4065404 4.4202495 2.6439226 -0.005160734 1.0778211 2.9904623 -0.460355 -2.5562038 0.91701585 3.499118 2.4912944 2.1581674 -2.8475199 3.7022612 3.1468208 -3.9201026 -0.10440995 0.16210987 1.823445 7.4572663 -3.341093 -0.7074832 2.7087042 -3.1967466 1.4469461 5.740924 -1.9871782 -4.853308 -1.9980336 -0.92323774 2.5990844 3.7763865 0.5718836 1.5558646 -1.8318102 -2.243264 0.80430704 -2.652342 -0.48641554 4.767761 -3.078181 4.8444295 1.4756035 -3.4223413 -0.3533118 2.9408734 2.2161028 3.565319 -1.6997646 1.1314933 -1.1058235 5.2493687 2.2986379 -2.9763534 -1.6839403 3.3948805 2.69459 -4.2123947 -1.3470129 2.6073074 0.28848815 -2.0999238 1.8943466 1.1863117 2.2513866 4.7406955 3.2367868 0.32456976 0.96598303 -4.90857 -1.0776047 1.6609539 0.74810886 0.28023472 -0.8807452 -2.7635286 -6.420419 3.5797296 3.400504 0.03189735 0.58754563 -1.090108 0.15974209 3.1184561 4.056902 -3.5319676 2.402698 -0.5204411 -0.638456 1.3645647 -0.4661861 -1.9091806 0.3899526 -0.33895653 -2.2344942 0.0054772794 -3.2174182 -4.5543804 0.6981386 -3.8607118 -2.434814 3.1241217 0.043895118 0.030703146 -1.1574191 0.31443426 6.466311 0.74232143 -0.47613668 -0.6818129 -0.19432457 1.9673102 0.621437 -0.6482748 0.44629568 1.8863492 -2.5451999 -0.9436258 -1.0764797 0.9432901 -0.85810757 2.6514132 -0.7007244 -2.6820948 1.8304789 0.42856124 3.9001534 2.7431145 0.42527196 -3.5204592 -1.3203993 1.0570434 -5.9891605 1.3367085 -2.967854 1.3373184 -2.4896748 -0.6777906 1.6251127 -2.2658582 -1.4493117 -0.8089853 2.025931 1.6114717 4.5341077 0.73169845 -1.2721618 0.41685414 6.5682454 7.764455 -2.1022882 2.8865128 1.110373 2.041337 -1.2369806 -4.506534 -5.1788425 -5.4561048 3.4215467 7.320989 -4.0637684 3.8414834 -0.67834383 5.9514236 1.0956212 4.3703184 -0.16800483 4.7891126 -1.8587229 1.3101927 -2.9936476 -0.21826486 -1.5015571 3.324405 2.514168	Dopamine 3-O-sulfate zwitterion is a zwitterion obtained by transfer of a proton from the sulfonyl to the amino group of dopamine 3-O-sulfate; major species at pH 7.3. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a tautomer of a dopamine 3-O-sulfate.
6971053	2.999346 2.5884123 0.61350596 -1.4353272 -2.5358012 -4.001887 -1.39214 -0.1506634 0.06922214 2.2592587 1.8796012 -0.6704346 -0.5631575 -0.22210333 -0.07080376 0.5931961 2.4289262 -0.11150655 -0.582398 3.0366125 -2.5277014 -1.855948 -2.9461935 -2.835675 -1.9904575 1.3623976 1.0128162 2.1333928 -0.34285918 -0.6154839 -0.6581935 -0.18771115 1.0433903 2.7860873 3.6950743 -0.45889434 -0.6853792 0.9367259 -0.08020258 1.8820822 -3.3278089 0.31394258 2.0862799 1.4623886 1.1150782 0.38213563 0.6987103 -0.82023185 -1.7823066 1.0236509 2.6812913 -2.013313 1.7177168 0.81815356 2.338929 1.7217512 0.076560915 1.4905394 -2.0282733 0.60309666 1.6036508 -0.5108242 -2.0101988 2.4197137 -1.204604 -0.6344675 -0.13527389 1.4045204 -0.1574416 -1.0966463 0.25617412 3.0830064 -2.8187807 -1.3624003 -0.69757915 -2.8495295 -2.9832888 0.7612859 1.1262003 0.4994575 -1.4049644 -2.7179809 -1.0149609 1.9364175 1.1807357 -2.3739567 0.18293783 0.4295591 1.9582094 -0.76115316 0.33167696 0.17803851 -1.8340726 2.1474214 -2.0845232 0.98348916 0.10421741 -1.1208763 -1.1409836 -1.8672242 3.250223 -3.6018248 -3.196506 -0.82882965 2.647043 0.025318854 -2.7021875 -1.8934162 -1.7468499 2.9628913 -1.1675639 0.43532327 1.7291515 0.024359286 3.6292982 -3.806919 0.47432813 0.21219692 2.4849234 1.087267 1.6739256 -0.86240435 -1.7817881 -1.2052479 2.273991 -2.9757504 4.163565 1.0359844 -1.5911269 0.6349915 0.33428574 1.0584493 -3.7715356 2.5870411 3.8929415 1.4685256 3.1747806 0.5161412 3.425593 2.0092978 -0.8722302 -0.8464373 1.0414598 1.9443325 2.0453577 -1.1057607 -1.5625947 3.4869494 -0.65275437 1.4531463 -0.12803407 1.2829473 -1.6491748 -2.0328228 0.56662077 -0.62343675 4.032079 0.7145467 1.4984074 -1.1251141 -4.575691 0.053409204 -2.3185952 -0.16745576 -1.8702877 -2.7994084 4.992596 1.6099708 -2.9123585 -0.4284612 -1.0933093 -0.01394982 1.4822594 0.30717027 -0.08292529 -0.5600741 0.44504547 4.296815 0.5248605 1.2562523 -0.18745656 0.7820109 -2.6503594 0.43362498 0.2384871 -2.4979362 -0.30470413 -0.9135146 0.27935407 0.8397284 3.275827 2.148066 1.4451286 0.2221493 -1.8932116 2.212764 2.7264595 -0.35769916 0.5326272 0.7021854 0.7336583 -0.2689761 1.9622943 3.146703 0.06272319 0.23892142 1.059487 1.179242 -0.4205076 3.10261 0.5730304 0.08035837 -0.7394086 -0.07302575 2.2854884 1.2387086 -1.1024778 -2.6147232 -0.75107414 0.045777068 2.576497 -2.1635106 -0.9042319 0.85865194 -1.5625798 -2.713178 -0.10922494 -0.5342435 -1.1512061 0.2454326 -0.3728339 0.46004444 0.4839172 0.40431982 0.745468 1.2257568 1.3755109 0.018861193 -0.57560265 -0.24471574 0.46175033 -1.9722049 -2.2539065 0.53838927 -0.77770495 -1.4789146 0.8509394 2.0511754 -1.0492448 -1.2532945 2.5114048 1.6252781 -1.0301266 1.0333976 0.65815914 2.1866045 2.4548135 -4.113056 0.70604473 -0.11260895 -2.1340818 -0.5031942 -0.78978366 -0.4237768 -3.1318767 -0.9308715 0.15890253 0.407219 2.957354 0.38943666 -0.41317245 0.9495408 1.661192 2.7571902 2.8614726 -0.5187381 1.1076567 -1.9075457 -2.721926 -0.5906129 -1.5637772 -1.3841131 -0.977641 -1.2711501 0.7125396 -3.5154226 -1.8536125 -0.50889724 2.2617254 -0.046309263 2.5510077 -1.988897 3.6013157 0.042399734 -0.74007684 -3.8045056 0.09688452 -1.4457396 2.708136 1.1552755	Trans-4-hydroxy-L-proline zwitterion is an L-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of trans-4-hydroxy-L-proline; major species at pH 7.3. It is a tautomer of a trans-4-hydroxy-L-proline.
25053703	0.834671 4.1816936 -5.232454 -7.0716343 -4.689074 -2.0287662 -6.0184426 4.0146503 -1.1671354 6.801333 7.3686676 -9.960051 2.6713002 12.802398 4.905456 -5.0012918 7.2693195 -1.193639 -12.927576 1.2175393 -4.3484 -10.981228 -7.0154476 -5.5622597 -4.105288 0.7487769 1.7184808 15.076883 -4.710354 -8.011943 -0.09419671 -2.1137512 -0.76670873 6.549819 8.036561 6.112083 -1.0408123 4.6594357 -3.4210055 0.8786669 0.6316436 -1.4524597 5.9869957 -7.521999 -5.6818514 -2.6269042 3.590375 -2.0402157 -0.23631892 7.470133 7.86777 -3.2946124 5.707913 5.8121347 1.1998824 1.962586 -0.8175959 -1.307537 -1.6888281 -2.8518693 3.5652947 -6.344072 -1.5510974 8.862112 -3.1897817 0.08750798 3.7743351 5.968518 0.24653295 1.093627 1.1609421 2.3535953 -9.196892 -1.0198969 -0.3413368 -3.0152578 -3.907151 8.816618 7.508247 7.1017504 -4.2627907 -1.3713527 0.5221252 7.079315 1.7593004 -2.3913853 2.9637456 -4.9381433 13.6232605 -5.8436704 -2.139462 1.0650549 2.356616 0.25779685 -1.4952232 5.597839 2.3685372 2.9541626 -3.6144087 0.8906642 0.0012152195 -7.7672267 -9.745979 -2.05224 3.6070826 2.829459 -1.2777406 -5.267957 0.0029424578 4.424323 -7.322964 -0.24512655 -7.0195484 -2.7343392 3.6048477 -3.422575 0.14331551 -1.1270143 4.0255466 11.823079 5.6951194 1.2583421 -1.3488083 0.42677552 5.4423046 -12.581923 10.386878 4.5473833 -1.749419 7.814696 9.454008 -1.4553969 -9.794096 1.6859806 10.907147 1.9761245 0.61667657 3.065514 12.932758 11.19934 -6.554907 -1.5324163 -4.189451 6.071562 4.277357 -13.616812 -5.69108 2.8651795 -10.142243 -0.03735934 -0.5095135 -3.2540994 -15.962271 5.6191254 0.89403784 -4.1865735 6.256286 7.0013657 6.0586867 -7.829527 -5.33185 4.27214 -4.272335 -7.2931695 2.3737414 -1.8215433 5.848031 6.009968 -5.954715 -3.652883 0.09948343 6.4691877 0.9436897 0.68939316 -3.9481204 -4.537368 4.225274 7.035302 -6.063789 -2.4376116 2.1531022 0.77815354 -7.7657433 -2.0519986 5.345957 -0.38840508 -7.7321453 7.4828467 0.2244083 4.186482 4.8331795 8.376173 1.7566924 -3.5847018 -0.7069862 -1.6302296 5.784729 -0.8548733 2.2235851 1.7520959 -0.22282693 -6.1482425 3.9211984 8.565576 -2.360653 1.5261989 3.9416878 -4.165573 5.0427437 2.812461 -1.0601356 5.5296426 0.4234714 -5.4135137 3.0678911 -0.6168603 -1.253959 1.1922755 1.6739334 -0.83964837 2.1080954 -2.177811 -5.248266 2.0527616 -9.15484 -2.294858 2.7916322 -0.07768014 0.39960593 -0.9629438 0.634113 4.074503 1.3735799 -8.975197 3.9193418 1.6380607 3.2472875 -2.7235465 0.6561742 -7.506865 -3.915417 -0.07381907 -4.5505776 -1.1801242 -1.8714664 -1.8968034 3.1044943 1.1988851 -3.5214794 -0.8373608 5.136858 2.9504414 0.2479099 1.7362974 -1.2731682 -0.34140167 7.57972 -4.5471473 0.82978857 -3.5735903 -2.9171846 -6.2161303 -7.883793 2.7897015 -3.105481 2.9044502 4.9070663 1.5485263 2.8256905 -0.2837422 0.21852751 -2.0481517 0.48042834 9.450007 5.0582256 -1.6020706 2.4014611 5.7587776 2.4741912 -4.164926 -13.375351 -0.17701821 -4.9685545 3.4653955 7.616689 -4.3292484 -4.865696 1.8786201 9.840789 3.7168183 4.6397614 3.6579146 10.022958 1.0790406 -2.2382696 -11.367912 5.0569105 0.21689172 -0.09789753 6.7195473	Metachromin S is a sesquiterpenoid that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 2-methyl-4-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]but-1-en-1-yl group and one of the hydrogens attached to the nitrogen is replaced by a 3-methylbutyl group. It is isolated from an Okinawan sponge Spongia sp.SS-1037 and exhibits moderate cytotoxicity against L1210 murine leukemia and KB human epidermoid carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a member of monohydroxy-1,4-benzoquinones, a sesquiterpenoid and a secondary amino compound.
3295461	1.2956785 5.8799562 -0.7812776 -0.8389392 2.398729 -5.7977667 -0.0024153292 3.8690858 0.61631984 1.4790176 2.5099616 -3.9591186 -0.7814669 0.3276766 -1.504775 -0.83438826 0.3659595 0.2576901 -8.105063 3.95828 -4.0285325 -4.365951 -3.8667126 -3.451064 -3.241989 1.5140485 -0.93723077 2.570409 -2.4884887 -3.771921 -0.019447744 -0.14735876 1.0953414 3.6873093 4.276659 2.0129917 -1.0359064 4.7504797 -0.21760058 0.9897787 -2.216159 0.88649815 -2.3131418 -2.441438 -5.797098 1.067553 0.5893877 1.2640886 -0.9047955 1.8962164 3.4126463 0.031142592 0.84505665 2.0531082 3.0986319 -1.6771624 0.624056 -0.588318 -2.075961 -4.501407 -0.84870374 -2.815574 5.531211 5.6317577 -2.5990725 1.8047365 2.2168438 0.23940194 1.4017081 2.3317635 1.2809343 3.3730552 -5.2204804 1.3130326 -1.4856954 0.7018714 -3.7287369 3.0629864 0.7000369 3.671982 -3.3402648 -2.1391246 -0.7586082 1.9915867 0.3545087 -1.6308451 2.3442087 3.331131 5.2438507 -1.2269179 -1.8164833 0.3207542 0.5024939 1.0055145 -2.8136156 0.8189191 3.1932085 -2.563954 1.6070888 1.8539699 4.0721726 3.3327773 -2.3742445 -1.6147646 -1.7167938 -1.9181534 1.3388464 -0.65033704 0.7746362 3.6188555 -3.0336454 -1.8616298 -3.7559695 0.41300628 3.109828 -0.77677274 0.01991181 0.29942656 2.4380908 2.7295702 2.6897962 1.0514361 -7.875843 0.14796667 1.2983807 -4.558809 6.678372 5.05433 -0.8022653 3.110903 4.7286944 0.26895463 -3.240468 4.549201 6.368382 -0.11997394 1.2695719 1.2441363 8.107782 2.0245862 -0.44399357 -0.081305146 -0.23761529 3.1173723 7.450703 -5.940369 -2.5254395 8.336233 -5.579452 2.089704 4.3186707 1.06468 -4.3218937 0.46440828 -1.7802758 3.9506538 6.6672173 5.9824324 5.1893573 -1.9592847 -4.344045 -0.3606235 -5.2266874 -2.00875 2.2830336 -3.8343055 8.150384 2.2970831 -3.0683458 0.5231803 2.3722358 3.6636803 3.0503995 -1.878718 -0.9878838 -2.1805248 9.236299 3.1497843 -2.1369 -4.422591 0.6659298 -1.1616762 -3.463163 -1.3037323 4.8213444 2.9184256 1.2972506 -1.6380372 2.2626138 0.60848 4.3548236 5.006226 1.8381276 -2.6019812 -1.9637017 2.3799686 0.85149336 1.1355278 -0.90281504 -1.5043703 -5.7737865 -2.1577165 2.9984033 3.1532974 1.9839464 0.48770666 0.33459693 0.24725547 1.6270747 3.1954074 0.34984565 -0.25106466 -0.9169996 -0.6975225 -0.014144748 2.0872307 -2.3408823 1.3641253 5.168436 0.21616824 -2.34394 -0.012741912 -2.00416 3.0989625 -6.342549 -2.4288726 -4.271058 0.4692851 -1.6598943 1.5078124 0.2118963 4.224764 -3.3696716 -1.0491817 -0.27228612 0.9423088 4.9036207 -0.65998626 -1.5343823 -1.3638219 1.341597 0.6862878 0.8431905 -0.7744937 3.2766578 -2.345886 -1.023411 -1.5851401 0.12784459 1.0203043 2.9807487 1.1971163 0.38108936 0.8325393 -0.5743822 1.1955572 1.4152355 -7.1886253 -0.055312462 0.3593265 0.3477158 -2.7793877 -0.0072897226 -1.6521143 4.6947584 -1.5598017 3.5161314 0.25752777 2.1385324 -2.5867364 -1.9157522 2.3594565 3.2927077 -2.3869367 5.476964 3.896912 -1.4841437 -5.4790363 -0.21208966 0.42930776 0.5922179 -3.8325224 -1.9755609 -0.8755557 4.503001 -4.148186 1.7699076 -0.1625 2.2593446 -1.4124231 4.6167088 -3.047766 3.343292 -2.660224 1.2462893 -3.6422637 -2.0773337 1.5715894 2.252033 3.351088	Serine phosphoethanolamine is the O-phosphoethanolamine derivative of serine. It is a phosphoethanolamine, a serine derivative, an O-phosphoamino acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a serine phosphoethanolamine dizwitterion.
9740	-0.5212111 0.6002549 -0.79595315 0.052168116 -0.79670286 -0.67961085 -1.1422002 -0.14674339 -0.22205593 0.65109175 -0.17082848 -0.9536603 0.7863465 -0.5370635 -0.9836484 -1.4216207 1.6344458 0.35709864 -3.6270492 1.5099818 0.82869065 0.07384044 -0.7762475 -2.104247 -0.9472023 0.18856254 -0.17165509 1.2224199 -0.7932199 -2.674631 -0.41768706 -0.3207603 0.5267943 2.2543762 1.8214258 0.11071487 0.016776182 1.8473268 1.4142145 0.12414473 -1.0607922 0.09326984 -0.32601 -0.4710744 -2.5692954 -0.08596172 0.63927585 0.056764886 -0.6618562 0.040876508 1.8844845 0.953903 0.44146812 2.0621738 -0.73175967 -0.017712737 0.44997022 -0.53069156 0.15707816 -1.5142999 -0.5122843 -1.2382011 0.6674093 2.2232811 -0.92491853 1.0683136 0.9446683 -0.33853674 0.14777973 1.2131585 1.0923932 1.6880261 -1.5756423 -0.35609964 -2.2203841 -0.029098812 -1.1803485 0.07438761 0.7473756 1.9154724 -0.4855645 -1.0035613 -0.9785489 3.4105349 -0.44670278 -1.2339878 -0.13867447 0.379473 1.5170393 0.25299472 -0.8843733 -1.4011009 -0.30902123 0.83275896 0.5433912 0.123520315 0.8288858 -1.3857716 -0.5559225 0.60325336 1.6847696 0.26901922 -0.7506656 -0.4860833 -1.4339784 0.7767772 0.13369109 0.5164275 -0.9876034 1.5848418 -0.03677757 -0.003637042 -0.91433537 -1.4276707 0.070947364 -0.017149078 0.46882436 1.4461039 0.053237405 1.4665676 0.38703707 -1.164607 -0.4249848 -0.28638545 0.22498971 -0.85844606 1.8768103 1.2034373 -0.10530445 0.67013955 1.1436574 -1.2631947 -1.4208318 0.56791854 1.6707102 -0.24788621 -0.18830734 -0.18550174 2.8380778 0.5161544 -0.3941502 0.535251 1.7738438 0.8074032 2.2054682 -2.3717122 -2.775936 1.8331239 -1.720937 0.31177357 0.40421915 -1.0678656 -0.7231203 0.82997906 0.51707095 0.91178447 0.9624264 1.8666384 0.6957725 0.4696044 -1.5961635 0.1338616 0.011983639 0.25597766 -0.058405206 -2.2307484 3.2671404 1.494783 -0.40366167 -0.1600951 -0.94354 0.6859062 1.8847718 -1.0724512 0.7742998 -0.77278525 2.7644167 0.38463724 -2.0717804 -1.5899073 1.000589 -0.65657777 -0.2642948 0.05295229 1.2899541 1.0519488 -1.9669638 0.15077223 0.8999436 0.83606803 3.2967062 1.3374369 -0.56477976 -0.88477945 -0.4374237 0.20895013 1.2600626 1.4262717 2.252295 -0.65020084 -0.5274217 -0.05787286 0.6282342 0.8173477 -0.4789669 -1.1304257 0.14349264 -0.16439122 0.6397289 0.19168451 0.048394576 1.976879 0.3636809 -1.0016572 2.9861186 0.6351949 -2.0434718 0.9771769 2.1358438 0.9369822 0.6242715 0.5656906 -0.9609862 0.64037865 -1.9117565 1.1317995 -1.0343549 0.49418396 -0.6885493 1.5441648 -0.0821988 1.6282599 -1.5184643 0.16682914 -0.4808294 0.7994822 0.5349903 0.5515602 -1.3027297 -0.39373592 1.2284294 -1.5068728 -0.47578514 0.2742135 0.091849566 -1.3113304 1.0133365 -0.6843988 -2.0974271 0.1573162 1.2479072 0.24077749 1.2164158 0.7949387 0.12188791 0.02444908 1.6435148 -2.283255 0.36311713 -1.4604428 -0.39633468 -0.95022875 -0.9846612 -1.487325 0.18850309 -0.5763009 1.9427657 0.15675527 1.3241034 -1.6335295 -0.34337753 0.25059485 1.3228062 3.503424 2.1261902 -0.027810276 -0.47835407 1.4762399 -0.80414116 -1.0281408 -1.9691994 -1.3526914 -1.366056 -0.6463817 1.1268415 -0.22899282 -0.37909135 -0.4162028 0.8740997 0.33814356 2.6497946 -0.10144639 2.1465747 -0.66739786 0.16799033 -2.0662365 -0.13784826 0.61517525 2.5327811 1.6135416	Cyanoacetic acid is a monocarboxylic acid that consists of acetic acid bearing a cyano substituent. It derives from an acetic acid.
86583447	2.4086313 1.9986044 1.4891692 -6.4534216 0.43946618 -4.4972715 -1.3778957 4.9307027 -4.6506314 2.8216648 4.3763356 -8.168348 0.8292139 -3.122734 -2.4355137 -3.857809 -3.09601 3.3518286 -5.79893 -0.89162195 -6.287486 -3.9271524 -0.81700355 -10.888183 -1.9819896 6.1059766 0.7613355 6.38383 -4.6228237 -4.5063105 0.5240602 -5.1759872 -1.0062312 4.8809986 5.5662155 4.3419642 -4.52859 10.430622 -2.3337796 7.460846 -2.315189 -7.5863686 0.012538545 -1.5182378 -7.7004743 -0.31413877 -1.9741253 2.4881945 -0.6395961 5.5572658 6.5458574 2.4250262 4.150015 4.9441395 3.881033 -5.5492263 2.1152413 -1.6683283 0.33948863 -1.8489163 -2.0298698 -8.703061 0.9124705 9.845287 4.685392 1.4899768 -0.06477594 -0.85477823 2.253867 -1.5485921 -0.33185244 -0.987901 -4.464669 3.4468024 -2.7686296 -0.27812755 -0.88150537 3.9800487 0.052816793 1.3158131 -5.6675434 -1.5217068 -0.20862137 5.4761524 2.0218775 -1.5139323 2.2983422 2.8450708 8.820279 -3.466629 1.7293732 5.4445343 3.1068416 -1.0809485 -0.18103506 0.25452685 0.8692617 0.09407952 3.0800955 5.8410716 4.2117267 3.2759788 -3.9899373 -0.46890455 -7.2180243 3.9576192 0.9662852 0.8638372 1.8436265 7.1919975 -3.548876 3.620223 -6.1185126 -0.92104316 1.7547644 -1.2569675 0.48507866 2.9022727 5.4624166 7.5852513 9.210615 2.741 -5.705431 -0.6437666 1.9881052 -10.502444 6.1944366 8.636981 1.3903675 3.1112626 10.339537 -5.582507 -4.051032 3.4398835 4.875666 -1.3713118 4.052085 2.6042037 10.894443 -1.6413244 -5.5488315 1.1603302 -0.118539065 4.3519754 8.330645 -11.450776 -3.7378259 7.626843 -5.0778527 1.2089559 1.2962384 -0.34339285 -5.857853 2.1057742 -3.4378564 1.6314765 4.9261637 7.2351804 10.021578 0.24470009 -7.391755 2.1215842 -3.8814182 -7.1092167 5.01109 -0.55938536 4.5338817 7.4717746 -4.3038774 5.4243884 2.516821 7.71434 -1.7405506 1.4914296 -2.195988 -1.804254 9.984785 4.9352684 -9.849791 -12.124128 2.5944228 1.5597669 -3.7938433 1.5486832 5.4942126 3.0192335 -2.4889324 1.1474946 4.3976364 8.266103 2.4723263 10.806302 -2.755178 -0.72757053 -1.6840835 0.54371554 0.8347012 5.6347136 3.851183 0.97046185 -6.2132287 -0.65595627 2.85187 3.9375415 0.35391206 -6.4543896 1.9738252 0.47023022 0.69905096 1.457917 -3.8577406 -1.786669 3.3805084 -6.6622157 0.629008 -0.6090985 -6.2308693 -1.5943043 6.04128 -2.447012 -2.8055437 4.127183 -4.800946 3.3132756 -14.780486 1.4211879 -3.8030837 -0.025438972 -6.2157116 6.254283 -0.13929622 2.342668 -5.0338492 -3.7545795 1.778023 0.079408154 8.676604 -0.2132615 -2.360055 1.4976228 -0.6719054 -2.0484037 2.5601325 -1.7556139 2.6340845 2.1125894 2.040406 -1.4678819 -3.9532564 4.513934 4.954937 -0.42784 -1.2850716 2.458834 0.21315414 -1.9990169 4.4814515 -5.83778 -4.5903354 -2.843286 1.5255468 -4.029958 -0.50672734 -3.0493617 4.15281 1.1616557 0.43560022 -4.9334803 6.342063 -2.330787 -3.7493062 -4.094621 1.9954963 3.341808 1.1987838 6.5853076 -1.544844 -2.7207108 4.5996833 -4.201912 -5.1047645 -1.1959695 -3.1968021 -1.8270944 7.197291 3.0307813 1.2157134 -0.72649264 4.7073445 4.146327 8.339054 3.009612 4.628623 -1.4726127 1.3134227 -7.1603675 3.5560396 -0.73686314 3.714652 4.273095	(2S)-2-methylheptadecanoate is a 2-methyl fatty acid anion that is the conjugate base of (2S)-2-methyl-heptadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-methyl fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (2S)-2-methylheptadecanoic acid.
71464611	-3.5171368 9.739051 -2.2260065 -11.9128065 3.6951008 -18.09838 -8.434495 6.6723747 -10.801938 4.625657 9.632298 -15.22596 2.7596734 1.1656971 1.5329515 -6.4232445 1.6135515 0.20524907 -18.901875 9.197005 -12.264286 -6.6907444 -3.9202733 -13.631965 -1.6551808 1.8506588 3.5362813 9.262855 -9.014734 -11.259502 -2.128227 -5.034889 3.4334898 7.2999516 2.6718934 6.7514296 -1.67114 7.3337736 1.0651534 11.730599 -5.771233 0.62775034 -1.6088854 -3.4534063 -14.156008 -4.210239 4.959883 1.5634004 -6.300822 11.217602 10.239189 4.8763337 2.2788675 7.032553 4.3423214 -3.4340608 0.16711289 -3.4829988 -5.831825 -3.6878982 -3.0031114 -4.2422695 8.580674 4.7962456 -8.302031 8.877595 3.9626331 3.4440558 -2.5721483 4.536789 2.222112 9.630292 -10.200197 1.429718 -7.017322 -1.4684223 -8.016986 2.6790123 5.59556 16.048847 -8.4714155 -8.354079 -4.9825125 8.045314 3.8577602 -4.377732 4.6346316 4.8720775 12.243898 -0.51943356 -1.3416582 -3.2377677 -4.6006265 5.7512856 -0.70352656 0.94774777 -0.62253094 -2.393329 -12.797402 3.6353788 2.1701875 2.08403 -11.38106 -8.737071 6.4615793 -4.877833 1.2620043 -3.2710357 0.44502103 7.624835 -9.05407 -9.210594 -10.905647 1.2556555 9.719127 -8.325286 9.050787 5.7186856 4.1355786 12.352957 4.5001025 -2.4147274 -12.189044 -0.95873785 11.896312 -13.063546 13.6691475 19.14047 1.740916 4.676748 19.412027 0.965406 -12.090575 10.654272 12.840202 -1.5855474 -6.6582046 -7.719767 15.957172 3.7969549 -4.444716 -4.2454605 5.2733874 11.499219 22.153072 -17.023155 -3.1016297 8.598166 -16.32681 2.9572372 13.1371 -3.509829 -14.447539 3.5505977 -3.608842 1.2009416 13.034597 5.5814676 9.908531 -10.672047 -11.900651 -0.15828887 -6.021652 -12.0341 9.850837 -11.710931 22.795063 6.154069 -5.8876543 -3.0829997 -6.1871014 5.762512 8.330316 -0.936403 2.8131537 -8.03411 18.890293 9.970115 -18.103348 -17.90812 15.746978 -4.6083355 -10.971462 1.160054 12.8712225 4.1315603 -8.5432625 1.9557979 4.866796 7.3102665 19.447065 7.3517427 2.3168082 -7.0784936 -11.772005 3.3290792 7.175777 3.333033 1.3213348 -5.1157293 -5.9338613 -18.101128 4.460541 6.430923 0.3977064 -3.0186956 6.8520184 3.5787086 12.710027 8.832062 -0.38189435 9.655022 3.340839 -2.4720647 7.7842255 6.165764 -12.2504 3.2086713 5.069407 -3.5546942 1.6829503 -4.967887 -9.715639 2.0469778 -19.60272 3.0492196 0.6654007 -2.8641214 -8.241024 3.8451385 0.06713174 9.064233 -7.7959695 -4.8091106 -0.4650331 4.5244575 4.8018765 -0.24725652 0.7835648 0.4762497 7.2969394 -4.4199195 -3.4732914 -1.9266678 2.8563564 -8.141747 1.972421 -1.435594 -6.289817 9.449468 10.548253 9.13948 -0.5000448 6.2138114 -8.360984 2.7013729 12.58704 -12.495455 3.675495 -6.227282 1.4195011 -10.674418 -6.8523774 1.7140456 -2.9906054 -0.7285347 3.6690302 8.378482 8.482289 -1.0888081 -3.4847186 0.10734773 3.7293084 13.251854 16.906519 -4.9719725 2.7644303 5.9187307 -2.6903672 -1.8536311 -10.599996 -10.158834 -6.2957497 8.138121 12.745372 -5.537128 6.554044 1.4076477 8.561194 -3.9114108 13.813983 -1.5677121 11.412638 -6.0918117 0.5658247 -9.400182 4.3258047 1.0515065 7.522569 7.6963043	Arg-Trp-Ser-Tyr is a tetrapeptide composed of L-arginine, L-tryptophan, L-serine, and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-serine, a L-tryptophan and a L-tyrosine.
131884962	-3.064277 4.6650624 1.5644372 -0.90155745 1.6042318 -11.803671 -2.2941842 0.5249461 0.84294176 5.3764777 0.4554091 -5.973813 -2.713296 5.66637 4.817099 -2.4484382 3.3264508 -3.3903327 -14.241791 6.929205 -4.8668776 -5.9034085 -5.5340853 -7.1538024 -3.0821729 2.296651 0.70686924 5.230555 -2.3503423 -5.7000976 -2.6573236 -1.2803246 2.5315852 5.218121 7.0331006 2.188696 -2.7409544 5.9098067 1.2453886 1.916927 -6.5093217 0.7918488 1.1937433 2.817887 -4.9425898 -1.350426 3.7775736 1.3489057 -2.2698717 10.353522 5.8979316 -0.08778493 6.0814695 1.8109574 5.8730764 -0.8039002 -4.091776 1.6217284 -2.742203 -0.8610747 1.5090628 -5.795279 0.60113704 4.298241 -2.737053 1.339213 -1.0666575 1.2953768 -2.5815296 -1.7566696 1.1064848 4.4080963 -5.2952943 2.0596204 -1.0080621 -4.4865828 -8.666711 6.178048 -0.05236025 3.3610764 -2.2183197 -4.7500215 -1.159368 2.5867674 -0.10295588 -1.1222079 5.279224 0.10866663 5.240925 -1.5312903 -0.12729487 -1.668734 0.006425773 2.4476871 0.8247952 -2.832149 2.665618 0.85334444 -3.0941205 -1.2052883 1.9523759 0.9239722 -7.801436 -1.2243088 6.310091 2.5298154 0.9239122 0.43792912 2.4034646 2.7082567 -4.6209064 1.0934932 -2.0114217 -2.8969898 7.009505 -6.617532 1.1526849 2.3468835 4.681699 6.706824 4.8167114 1.0700519 -7.4644413 -2.964601 6.728162 -10.625311 8.2456665 6.0697594 -4.3253536 4.413855 3.4427614 1.9070222 -6.2397738 7.70107 10.210964 1.3482558 0.19985822 -4.4065332 7.3000345 6.6279984 -6.135323 1.3431746 3.8694603 4.6300178 16.563911 -4.653002 -4.2524686 7.0436506 -9.574421 3.391897 8.771644 -2.6584234 -9.08042 2.2920027 -1.3600461 2.866571 7.911723 4.091307 10.107077 -5.6805305 -9.961506 1.0032456 -4.953074 -1.8264257 5.4333906 -1.7654685 16.942719 4.9392147 -4.0093365 -1.3668807 2.2855623 4.4201355 6.295162 -0.83058524 0.43133366 -0.67105675 9.5285015 5.591737 -5.863016 -2.7689018 0.5947875 0.8348673 -6.3108544 -1.3727025 3.4637425 -0.3520903 -1.8977993 -4.031007 1.207582 0.055104397 7.8555846 2.326679 0.4914287 0.8558723 -4.1807923 3.9882865 1.3393315 2.0412278 2.0794508 -0.74125665 -0.6318053 -6.5807643 3.9966881 6.429453 2.3375556 -1.6510212 -0.9654384 -1.662485 3.7578425 3.874051 -0.33360285 3.5548325 -1.4437958 -1.3555615 0.443101 5.0263166 -3.998122 1.9147689 2.7338967 -6.2775517 -0.68065584 -4.273348 -2.0023172 3.0725415 -7.7838984 -3.010274 -1.1297058 -0.082118295 1.3728709 0.41092047 1.9096718 4.094295 1.7517418 0.813925 -3.3132172 0.0039015561 3.9177785 -0.4510145 -5.1401563 -2.7170393 -0.76406497 -5.385276 -1.08369 -1.0795624 2.9691033 -0.12322098 3.0411017 -5.243664 -3.1600327 2.292657 3.0792084 5.7317357 -1.4628509 1.9597287 1.5944785 3.9027457 3.5999835 -10.247615 -4.3047433 -1.7625271 -3.042481 -4.9212995 -3.4718144 -0.4008746 -2.8271384 -2.6819007 3.4182096 3.400485 6.1392684 2.6855235 -0.6752672 -1.3819966 1.9237309 7.069679 10.968395 4.186209 1.2997253 -0.27474046 2.6270804 0.12953216 -3.9786437 -5.30978 -2.7372153 1.7096229 7.8418026 -4.7690573 1.1584921 -2.0064275 9.1015215 3.1178095 4.5226355 -1.5479002 9.880759 -1.0740776 3.3896065 -7.113603 1.2349931 -0.49714375 5.7537403 3.1989381	Desulfogluconasturtiin is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy-3-phenylpropanethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite.
6921620	-1.1163533 4.5477505 0.997511 -4.186092 0.0627988 -8.436285 -2.704928 3.8036442 -3.430702 1.5003397 2.823021 -3.5597966 1.5373203 1.061708 0.9240931 -3.7584972 0.75347435 1.419061 -6.1780763 4.2939506 -7.1021423 -5.271218 -1.6751524 -6.7216377 -0.44817507 0.7726727 2.328621 4.853575 -2.7701433 -6.0335426 -3.8361835 -5.58761 2.2146688 2.6215372 1.5028154 3.7207968 1.2325556 5.106862 -0.74864525 7.4731517 -2.8872125 -0.34184402 1.7987041 -1.1737992 -4.7790136 -0.5353178 3.6230168 -0.0021573901 -2.6356673 3.428485 6.9159284 1.6340576 4.329228 4.287297 1.6658516 -2.0840328 0.869225 -4.038559 -3.754912 -0.29153308 -0.6028872 -0.09718363 1.306938 0.56363475 -3.3735256 3.7263184 0.10557565 0.611416 0.9175922 0.24764562 0.6835563 4.779333 -4.2434807 -1.1509674 -4.0318613 -0.8572927 -4.4392753 0.50789464 1.6278237 6.708656 -1.1756513 -4.8195653 -1.1591244 1.8311514 0.2674531 -1.6578361 1.0127424 2.3006864 1.9641545 0.7496792 -1.2620888 0.045568913 -1.9089774 3.0894158 -1.4102557 1.8527163 0.13310531 -0.75301 -6.862624 -1.1195277 -0.79435205 -1.4701221 -5.425774 -4.8007445 0.8702627 -2.2657633 0.89493686 -5.0074587 0.35910404 3.3850548 -2.4713535 -5.066364 -5.3473353 0.39789775 5.0893807 -3.5329597 5.9593296 1.3104866 2.0813148 5.459203 3.9893281 -2.7053113 -5.355668 -1.63174 5.327942 -5.9503098 5.9718723 7.434732 1.5740061 2.775752 8.704038 -0.8070258 -6.752204 4.156406 5.9435077 1.719154 -1.8165338 -5.9542713 6.915277 3.763423 -2.2333865 -0.8686236 0.35867527 6.8763914 9.886689 -6.6671944 0.58784574 2.1247866 -4.6053815 2.3880954 5.338247 -1.127871 -10.083016 -0.5862453 -1.0439421 -0.5162012 6.6323676 0.19332664 4.0978985 -5.3343577 -6.0542827 1.9532627 -2.7969522 -6.504466 3.3295789 -7.8855805 7.4841185 3.1388454 -3.9384248 0.053868636 -2.390118 1.4303412 4.6585507 0.018998079 2.9147897 -3.2546737 5.052963 3.6082337 -3.8848772 -6.5492215 10.286465 -1.2666827 -3.8145392 1.2588431 4.7415338 -0.95461833 -6.7512727 3.8597157 -0.027914308 2.8583913 10.000769 3.608449 0.43492067 -1.9467425 -6.7977557 0.7526181 4.0317974 1.595021 -1.1315908 -3.4027982 -3.505445 -7.974003 3.3883102 3.6851902 -1.398247 -0.17293715 3.6937954 1.1996679 5.8450937 5.1415977 -1.2487584 4.0375576 1.1558785 -0.5473712 6.046237 0.4682892 -6.8667846 -0.7580818 0.14613518 -1.1626313 1.4361022 -1.405917 -5.1164083 0.116129935 -9.137193 0.29642415 2.9727201 -0.73676836 -1.9892527 -1.1358565 0.34289905 4.6262555 -2.0793564 -2.1866815 0.6084352 -0.10310662 2.6836643 -1.0055734 0.44607535 1.1992867 4.777967 -2.8414447 -3.4508524 -1.9327163 2.2721584 -4.268032 1.2776223 2.0912516 -3.7788858 2.8688169 5.554475 5.065913 -0.09910113 0.7764722 -5.337103 0.07781094 6.595579 -5.719036 2.130743 -4.9929023 1.336574 -4.900299 -2.7142398 1.1362495 -3.8922634 0.6111034 -0.32743272 1.7370425 3.5386522 -0.48705044 -0.1711421 0.9584845 4.6030035 9.99773 8.540898 -3.1966128 3.7183466 1.7270752 -3.5191193 -2.7627459 -5.25672 -4.102972 -4.6286197 2.8885262 4.7165537 -2.9844594 4.0150704 -0.13606696 4.378867 -2.855819 9.060778 1.4089326 5.6992054 -3.8333461 0.18001607 -3.7071905 0.43502653 0.63487744 4.9315953 3.2222908	N-(indole-3-acetyl)-L-aspartate(2-) is an N-acyl-L-aspartate(2-) obtained by deprotonation of the carboxy groups of N-(indole-3-acetyl)-L-aspartic acid. It has a role as a plant metabolite. It is a conjugate base of a N-(indole-3-acetyl)-L-aspartic acid.
51405080	4.3574433 6.0439744 1.4726214 -6.6337 -0.6496 -5.2748423 -4.200011 4.6137815 -6.576154 4.641026 6.803313 -6.7216153 2.5272715 -0.055542633 -0.48213398 -5.0217996 1.5809157 3.904221 -9.457711 1.4975169 -4.7607765 -4.540365 -1.201034 -10.052492 -3.7826073 5.6981106 3.6226337 8.732399 -5.0374193 -6.110882 -0.7946017 -4.7138495 -1.8358985 5.438738 8.840174 5.6471653 -1.784989 8.459299 -1.4915496 6.1682954 -0.65599716 -6.7866077 0.23502263 -0.5291235 -7.750457 2.5376256 -1.6973606 1.6924548 -1.8439386 3.0295408 6.496496 3.8771532 4.947211 5.37609 2.1772566 -4.633652 0.46943837 -0.7561374 1.0415004 -3.382049 -0.0041116476 -7.983891 0.15585549 8.903122 3.8926783 0.7339908 1.2255385 -1.3340938 3.6655014 -4.8297915 3.2014167 -0.70941037 -5.3964033 2.1985435 -2.95447 1.1582671 -2.8789036 4.948313 1.7380852 2.306206 -4.9838724 -1.2650818 0.9530417 6.889728 1.3678958 -1.5498854 -0.28754866 1.5101736 8.499969 -4.11325 2.2928607 4.4507036 4.8550086 -1.3113513 -0.6195638 0.9641612 -0.06469807 -0.07755051 1.6476492 4.149184 4.5512724 1.8900945 -4.9380455 -2.159202 -6.2273417 5.039933 -0.94455737 1.4211764 3.1590455 6.107093 -4.7074585 2.0471528 -8.438741 -2.6768818 0.21638225 -0.5547442 -3.0623133 4.279855 5.2129188 8.365242 10.724277 1.1291716 -1.5988503 0.4956988 4.0146623 -12.569889 6.51302 9.340314 -1.5533681 4.965677 9.2341385 -5.11087 -3.6700819 2.4078493 5.944986 -3.870033 2.8010464 0.9525114 11.667318 0.5804218 -3.5987563 1.1007527 1.5718112 5.3478165 8.134468 -12.52316 -3.497132 7.2709384 -5.5515513 0.08870203 -0.07384851 -1.0848222 -7.6334796 2.6316311 -1.745656 0.2533619 2.53644 7.9556108 11.248158 -0.6999917 -9.262322 4.823489 -1.8478992 -5.883114 6.8326035 -0.45421326 3.7515535 7.815663 -3.4416442 5.396123 0.8710131 8.3668995 -1.3925467 1.832158 -2.4797244 0.9012612 10.598412 4.0978546 -6.9863644 -9.036897 2.7273984 1.4728385 -5.94363 0.61521554 5.6008134 3.3909051 -3.7160904 -0.24890512 3.7840123 7.287297 2.957415 11.012011 -1.1308354 -1.8812268 0.5952821 3.3891895 3.6170697 4.197603 4.7291617 0.9081153 -2.5921268 0.60371363 2.0336883 1.8816295 1.4841094 -5.235281 1.1924068 -2.0200343 2.8591642 -0.23374034 -2.486416 0.8741202 4.840154 -7.1366673 2.4664032 -2.8282113 -3.4589906 -4.252136 5.8453727 -2.8284214 -2.2851462 5.7547326 -4.220969 4.115316 -13.929099 2.242055 -4.7667966 0.36517406 -4.6930227 5.5019903 1.0861828 1.76892 -2.1446362 -3.7285094 2.7209349 -1.5330516 7.3170137 -2.4056761 -4.0607524 -3.2258196 -1.7818899 -2.0938933 1.9353403 -3.5883505 2.7105968 3.772383 -0.60866374 -0.56893444 -4.057915 6.5194297 6.3551455 0.5398114 -0.5479046 2.6794288 1.3459766 -3.8301923 7.327366 -3.4578466 -6.311702 -4.357414 3.6123514 -5.0808454 -1.7645049 -3.4951968 3.2570078 2.8167691 4.0606704 -3.9421196 6.990488 -2.420447 -3.743242 -2.654374 1.8533343 2.5683215 0.66116905 8.764563 -0.78060395 -0.15968272 4.8242292 -3.877406 -6.1743546 2.2970223 -3.175077 -0.2648388 7.3515906 3.9280822 0.9213447 -1.3425297 6.018607 5.1922927 7.3787136 2.9068155 4.4793324 -1.2528945 1.3234471 -4.3374224 2.4374185 1.1995366 3.883635 3.1516461	13(S)-HODE(1-) is a hydroxy fatty acid anion that is the conjugate base of 13(S)-HODE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a 13(S)-HODE. It is an enantiomer of a 13(R)-HODE(1-).
4583	1.1940389 5.8079786 -6.3509836 -2.692876 -1.4737967 -6.0511527 -9.9933 4.335928 1.5510819 0.45270336 5.011319 -8.995196 -5.553983 14.614242 0.41778934 -0.14641482 10.240127 1.394325 -10.3298 7.3903313 -5.9911847 -1.6167678 -7.702347 -6.655625 -1.6311369 -2.8250573 -0.7807496 9.293171 -2.3308077 -3.2268806 3.244189 -0.7700448 3.4930098 6.4794807 4.004773 1.6100099 5.1184216 3.1727676 -2.1941335 -4.134576 -3.9803507 1.9891529 2.119498 -3.7794037 -1.6696904 -1.1335303 6.1160245 -5.637306 2.1514742 1.5271164 5.656716 -2.0081751 2.6665533 2.860354 -3.5140753 1.0316427 -4.271081 -3.0590007 -5.7183566 -3.118427 4.009961 -2.2880583 -1.8551532 5.534136 -2.9751942 0.6431572 1.0448834 4.1599526 0.98501146 3.5458999 -0.16428223 -1.2247894 -2.7892287 -2.1875496 -1.087962 -3.6239355 -2.2726247 11.071509 11.72287 7.491438 -2.69849 -6.2994266 0.48694813 6.09536 2.2598546 -5.608737 1.5095481 -0.9680945 12.60056 -7.4826393 -4.294728 -5.252115 -1.1594111 -1.1388222 -5.533565 5.1566954 -1.7760141 -1.2393669 -4.9552107 2.5553482 0.16465168 -8.3851595 -8.111116 -1.2112583 4.7973804 3.0044317 1.2439474 -2.8578 -2.2503374 4.372457 -1.1936327 0.24609709 -1.3970584 -1.4068017 10.914502 -7.047102 -1.8574594 2.163579 6.8286214 7.2148056 2.9275787 -2.0518274 -5.673189 1.4038818 6.5429406 -7.157517 11.083072 7.478395 -1.3921448 4.798072 3.6873684 0.25483322 -14.30259 7.178742 13.871165 4.101515 3.2706788 -1.2920417 4.3999705 9.326431 -1.0348791 -1.5441761 1.3006608 5.382378 7.031558 -4.07441 -6.119991 7.9647703 -6.2349806 0.3335722 4.4970336 -3.19269 -9.037052 1.5658338 -3.55379 -0.8793772 6.600753 3.0990734 3.7166545 -5.7429457 -5.0659738 -2.7782297 -9.684825 -3.132137 1.482444 -8.946427 13.62997 4.456734 -4.611485 -4.723356 -0.6816678 -0.69906545 9.780465 -3.0748963 2.1686366 -1.0359008 1.3795265 3.5637333 -3.5447965 4.1208277 5.462749 -0.37953386 -4.537893 -2.0463548 5.689801 -3.3211784 -3.6578443 3.867938 0.027281042 2.8756876 9.370494 -3.384601 2.010326 -0.9241172 -4.9211893 -0.9181985 -0.07506431 -3.3664045 -0.6316225 2.0612879 5.0240154 -3.2229347 -0.54797685 2.8279865 0.060769107 5.0075607 3.90207 -5.287464 3.90983 4.3761187 0.89019245 3.1638274 1.0088618 3.4488716 7.0896244 2.0748565 2.093876 -2.130102 -6.992008 -0.93481535 5.058964 -9.05714 -7.3609486 -5.8695955 -6.069072 -3.8339484 1.6092641 -3.57667 1.4914832 -3.230593 0.51452756 4.8015423 2.3423002 -0.90199566 -0.15586165 1.979593 -1.832423 3.1438744 0.3058182 -1.4620179 0.82483 -10.154045 -9.692372 2.68491 -1.7208136 -3.0679362 5.4426904 3.9860358 -7.028523 -0.7096444 8.795447 6.908226 7.87956 -0.12273796 -7.106042 1.2333256 5.5404916 -8.252262 2.843596 -8.277671 -3.6155558 -3.0394204 -6.9889703 4.7713785 -9.069548 -2.1523786 -2.2422662 -0.40285718 2.3350537 4.590734 4.3467855 -2.5296853 1.3570316 8.581768 11.578989 -5.246789 -0.095510274 0.9182767 -7.364585 -2.761419 -11.02532 -2.0435283 -5.461378 5.840053 2.560386 -5.9301353 -1.0291593 -2.0283456 3.0247998 -0.2565355 1.7195247 -3.7645202 12.344558 -5.0675225 0.95494634 -9.588893 0.6275455 -0.72226465 -0.7034383 4.823313	Ofloxacin is an oxazinoquinolone carrying carboxy, fluoro, methyl and 4-methylpiperazino substituents. A synthetic fluoroquinolone antibacterial agent, it inhibits the supercoiling activity of bacterial DNA gyrase, halting DNA replication. It has a role as a DNA synthesis inhibitor, an antiinfective agent and an antibacterial drug. It is an oxazinoquinoline, a N-alkylpiperazine, a N-arylpiperazine, a 3-oxo monocarboxylic acid, an organic heterotricyclic compound, a quinolone antibiotic and a fluoroquinolone antibiotic.
86583417	6.86088 5.1409593 -1.619805 -5.1149554 -5.3595243 -9.341886 -6.061419 0.43202266 0.98080343 10.189929 6.7798753 -8.954193 -1.4482579 9.7699375 1.6188941 0.33766413 6.963789 -3.4143097 -8.326354 6.670423 -11.309202 -10.143333 -11.054693 -4.345089 -10.4024 4.501244 2.201015 17.14896 -2.0974514 -7.661488 0.8219169 0.63863117 -2.5485349 7.0703497 12.743768 0.5615886 -3.0708923 5.404885 -7.7252326 3.7749634 -6.07504 0.03018856 11.931219 0.11576686 -2.804685 -3.936957 3.6698325 -1.4067645 -3.0896032 7.377402 7.9063854 -3.9731615 6.752269 -0.87358797 4.350397 5.355371 2.7635405 6.45421 -1.2097739 -0.12224524 5.9913936 -9.855564 -3.0233917 11.829506 -3.8201706 -1.4057592 3.3415308 4.378598 2.6876972 -3.9568167 -4.3507924 4.129922 -7.1956105 -1.4191353 2.7384326 -6.595872 -3.3612766 9.156743 3.191146 4.9199233 -4.629664 -2.0375712 -1.3337965 8.6661 4.106045 -9.051576 5.3261085 -2.9973123 14.188365 -5.0373144 3.9193225 -1.4146075 -3.4180298 2.3332245 -3.3395963 6.488001 -2.1251152 1.1382716 -5.244162 -0.36332667 1.4670811 -8.720707 -9.835659 0.19808963 4.018157 4.1689844 -8.935733 -7.515283 -6.345902 8.959526 -9.6918545 1.5272608 3.1340828 0.54272753 7.161026 -6.549894 0.17691594 -0.014437124 7.38112 9.561337 6.1563325 3.4305077 -4.469339 -2.2003322 7.126352 -12.35384 11.847356 7.4010053 -5.8800654 7.739093 7.956961 1.0447206 -10.722189 2.2134356 8.865337 2.1454074 5.992597 4.5162034 11.239571 5.8049808 -7.6797733 1.5412351 1.3641407 6.8332257 2.0899997 -8.039962 -5.7889323 5.829728 -5.344591 1.2863466 -4.2640443 -3.6978288 -7.7803106 2.878539 5.3167553 -3.3980737 7.149454 5.488203 7.3291373 -2.6350374 -8.524151 2.7757227 -6.670501 -7.219619 -11.337912 -4.2695923 8.49647 2.4196496 -5.8156095 -1.7417766 -1.5653166 5.9158373 0.31037626 2.881164 -2.9772172 -4.504772 1.6718113 11.447389 -4.7732573 -2.1255596 -0.62288177 7.6382337 -7.9242387 -0.081134915 6.875797 0.714888 -2.07161 0.2904234 4.3185854 6.602078 8.542055 10.269509 5.083959 -7.1277127 0.63980407 2.2729094 7.5284452 1.8928651 3.025897 3.332553 2.4136236 -0.29167625 8.353859 9.305426 4.6342072 4.7150674 4.1856813 -0.6103186 2.7152085 6.6188498 -0.5929614 -3.4017553 -6.4314036 -6.644399 1.7018055 3.7471411 -0.036669463 -4.445085 -0.40149522 -0.12215339 5.004608 -5.5822196 -5.3218956 1.1129559 -2.4635506 -7.761042 -5.130728 1.5184175 -2.5489268 8.285409 -0.5444257 -0.36942422 3.7475166 -2.4864206 4.635231 2.657897 6.1318293 0.28973776 0.25404721 -8.159891 -5.899196 -1.4194403 -3.2776885 1.4052753 -4.1894155 -0.023947328 -1.3470498 5.09826 -3.2921336 -5.700999 4.810257 2.2884345 -2.3353348 4.806162 -0.88077915 7.8041654 7.1621575 -5.1915064 0.84753263 3.316896 -5.685813 1.6645815 -4.8995037 -0.05242537 -4.7579317 -2.3495412 2.6249623 -2.7303507 6.7869115 -2.133559 -2.5801666 -2.9315643 -3.6084301 8.525053 9.336428 -2.0284615 -0.02539584 -2.3968112 -1.8146765 -8.348824 -10.842919 -2.9697337 -0.1896463 0.92639184 3.5541625 -7.9148917 -11.917593 -2.1476295 10.7963295 4.6901402 5.5236945 0.41711542 13.111067 -2.251679 -5.2611146 -13.512882 0.82663643 -3.3325436 3.0327888 5.401322	3beta-hydroxycholest-5-en-26-oate is a steroid acid anion that is the conjugate base of 3beta-hydroxycholest-5-en-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxycholest-5-en-26-oic acid.
44257375	-4.8370366 1.8914268 -2.4663696 -0.89142007 -0.7249401 -8.0546875 -8.441253 -1.383934 1.1929414 -0.37447387 10.860191 -11.015593 -2.2900014 18.708715 8.1215515 0.0945829 6.633261 0.14850144 -15.785287 9.33582 -1.4504864 -6.6543097 -2.0316856 -4.019886 -2.6884897 -2.134858 -4.2788672 12.4392805 -0.62073815 -2.325299 5.404963 -2.234519 6.528836 5.43466 3.6099167 5.5702214 -1.1047844 2.9004264 0.944958 -5.4660735 -0.2060925 5.871007 -2.5663607 -8.398862 7.1435795 -9.866609 9.573716 -9.864674 4.527183 6.2646065 7.4292774 -4.8498917 6.4251785 6.5656543 0.20593798 3.5054204 -6.7846375 -4.519399 -6.9663687 -3.6040335 -2.107043 -3.6390712 -6.206169 7.337408 0.37072065 -4.200549 3.6239805 1.6052707 1.6912804 5.667988 1.4121748 -3.2287915 0.2207327 1.789406 -1.8327382 -3.247447 -10.734873 17.156496 10.019555 9.356161 -2.4453454 -5.9543858 0.91470486 0.28677985 2.436673 -1.3230699 -2.6451883 -7.0455637 16.312914 -4.5908 -5.6873655 -5.8641977 1.7755643 -1.5228369 2.1136348 3.3541605 3.43899 0.9338726 0.36096817 -0.9698334 -0.1550601 -11.781122 -8.3546715 -5.6926165 5.1864815 6.236713 1.2051783 -10.388502 4.6080556 2.1991527 -4.52072 -1.6238605 -7.139622 -0.2184905 10.104064 -4.5483675 -0.44339943 -0.88691086 4.7484684 5.614279 6.277472 0.7790279 -3.0316935 0.9966989 10.147951 -12.190792 9.216411 5.90224 -8.284786 3.8106818 3.3869376 2.7399335 -10.755542 5.3691707 13.590047 6.690201 0.3410772 -2.35293 3.1066854 10.291823 -4.1947308 -2.0712426 -4.811875 5.190897 10.185445 -8.765723 -0.9649531 0.027813017 -7.6883225 -0.011384472 7.1896505 -1.8950241 -15.965489 4.0754414 -3.5633743 3.8273761 8.2707815 -0.49916214 3.312865 -10.260701 -8.052653 1.4332811 -2.2513466 -4.649566 12.911517 -4.625886 12.351873 9.568489 -4.4204617 -4.2281346 4.1108403 4.2636585 6.6358867 -2.399545 1.048556 -2.4062734 5.018856 4.5160537 -4.834339 2.3974247 3.2540858 0.46231306 -8.7862 -5.2051 4.6201754 -3.0071867 -6.827596 5.3032823 1.7017782 1.8373954 2.7529352 -4.0866637 2.1278296 0.4779885 -4.7289004 -2.7598329 4.4001107 -4.585018 -0.8705998 -1.059057 2.6375966 -5.8493547 2.5719945 4.527982 1.637148 0.293928 -3.0009754 -1.0113955 3.9358878 2.7054634 -3.7461305 4.7665243 1.1252143 -2.8153915 5.4637136 3.4890287 0.3082031 6.4551177 -3.3260546 -1.8751622 5.860652 -10.657284 -7.021105 -2.474013 -7.024407 -3.8519945 11.1832485 -3.621699 3.3458526 -5.242081 5.145813 9.930844 2.9608133 -3.2586012 -1.418395 0.57158536 -3.7852376 1.4250424 -2.3421228 -3.0521777 -0.24773848 -8.321988 -7.137982 -0.63134766 3.030492 -2.27463 6.808955 0.036125008 -4.881303 -0.43310136 -0.8507616 5.956637 9.154577 -0.7093991 -5.0887065 -1.6366246 2.663371 -7.8718524 1.551538 -8.116621 -3.359971 -7.284938 -5.1105623 6.9973283 -7.8308144 -0.037772954 -5.2356963 1.4355875 -0.27146396 6.5880756 4.1513863 -6.4166803 1.6655293 10.112102 14.149317 -3.04264 6.4829545 5.1449895 3.023263 -1.6265849 -15.263889 -6.969932 -11.499115 12.174542 7.495259 -6.8506646 4.8554096 0.021658495 8.539242 0.3896997 1.3548682 1.6275828 11.941556 -4.68423 3.66329 -6.830837 -1.5883617 -1.6651144 1.5226179 10.186471	5,6,7,8-tetramethoxy-3',4'-methylenedioxyisoflavone is a methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5, 6, 7 and 8 and methylenedioxy group across positions 3' and 4'. It has a role as a plant metabolite. It is a member of benzodioxoles and a member of 7-methoxyisoflavones.
68214	-2.8229008 2.8656933 -3.927883 -1.5402588 -1.9720106 -3.9369345 -1.3653494 2.7854466 -6.8292146 5.1092553 4.0302324 -3.1264174 2.008102 -0.07637446 4.288139 -4.023142 1.2523375 -1.9948363 -8.424042 4.4664683 -3.7047813 -3.109714 -0.92801327 -4.8731804 -0.6989194 0.6358019 -0.54543227 3.8978393 1.5029095 -10.551432 -0.09736937 -0.5042978 -2.2526264 6.353377 3.7030046 2.74521 -0.7393168 6.182601 2.054019 1.3195535 -2.2287164 2.935696 2.0700877 -3.2165675 -3.0449271 0.6181412 3.2790198 -3.6306393 -1.1048937 2.4656215 6.342475 -3.1560998 4.105491 2.344569 1.7284535 0.79731613 0.44558328 -3.8385425 -3.3363957 -0.43138003 -2.6255312 1.4827629 2.3700519 6.3410397 -6.7925887 4.8578367 0.91580504 -2.7632284 -0.88877434 0.94345266 -0.62662387 3.1102664 -6.3069763 1.8090627 -2.603293 -1.0252036 -2.4164615 0.6451412 4.788989 4.731921 -1.2933608 -1.3613971 -0.60558677 2.8056204 3.0748494 -1.83886 2.9068477 -0.575042 3.121534 0.6708186 -0.561112 -0.97384703 -1.9325583 2.866579 -0.95743454 1.1309637 0.31805775 -2.1571922 -0.11011642 -2.4924603 -1.2815242 -4.036699 -1.2423259 -1.5456038 -0.28997192 1.4399858 -0.7850369 -3.9296331 -1.647031 1.6028215 -4.3157167 -2.1227832 -7.73477 -3.4873252 1.758687 -0.76765525 2.7263117 6.4108367 -2.5285876 4.160333 1.0866393 -0.4789643 -0.90146196 -0.100182116 3.9885693 -7.829603 6.4151444 5.5969353 1.4356064 2.697179 8.462821 -1.2897389 -10.362481 5.9254403 3.829405 1.687901 -0.5015212 -3.8950222 4.177673 1.1636941 -3.6566265 0.86620504 -1.7691379 1.4957325 6.3280497 -5.249444 0.784804 1.1753466 -3.6132865 1.0985272 4.3106227 -5.701926 -7.8669744 3.5632694 -0.043463215 -4.4120398 2.3480887 -2.0869997 3.3350315 -6.2414885 -3.7947674 -0.07167265 -5.366358 -0.06665638 1.1848826 -3.3741584 9.337557 8.0326805 -4.2955117 1.3390386 1.2827494 0.90092933 4.495919 5.117044 3.6587577 -5.217252 5.413292 4.1055465 -7.7234263 -2.5230322 5.295349 0.24110936 -5.386589 2.0770485 2.0517435 0.08617777 -8.079239 6.1087737 -3.107959 -0.2881896 6.3185797 0.98324716 1.9527179 -1.1620965 0.10311584 -3.1771805 5.011356 1.5826049 0.30512017 2.8049269 0.8105347 -5.7553253 1.3392652 1.7299113 0.2836827 -1.0116069 3.0595553 1.3968467 1.6476276 3.731406 0.059173718 5.4008913 4.9566164 0.11184646 7.0661664 2.0418835 -3.1557112 3.7624784 0.33067694 0.34393507 0.15334415 -2.7494464 -4.547744 0.070949756 -5.493488 1.2075393 3.2728736 0.67946815 -1.8317307 0.37293693 3.3349128 6.032039 -2.518876 -1.3010758 1.0718101 4.236095 -4.2454243 -1.9622467 -1.0356854 -1.259399 0.23462534 0.6760921 -1.1247225 -0.30451375 -5.529257 -2.9506283 2.079586 0.9546041 -6.442247 0.8956149 3.5618231 0.8988459 3.2336464 2.9282846 -1.6565511 0.529685 3.2896388 -2.348136 1.3229892 -3.5124135 0.37876046 -0.9957976 -3.296367 0.14125727 -2.523234 1.6689582 0.7733118 0.70932114 3.0966783 4.276189 -1.8854251 -1.8889248 3.126714 5.966569 6.1196218 -6.701604 -1.6076028 3.8396635 1.2378716 -3.2804713 -8.145686 -2.9887114 -1.6135745 4.3526855 0.9167135 -0.9762139 6.1153197 -0.859161 2.179253 1.1670327 4.143798 -1.2324198 3.9198325 -2.7454736 0.29516682 -6.270968 3.2205286 3.0390177 4.192626 1.6171677	Dioxoaminopyrine is a monocarboxylic acid amide that is N,N-dimethyl-2-oxoacetamide substituted by a 2-acetyl-2-methyl-1-phenylhydrazinyl group at position 2. It is a metabolite of the drug aminopyrine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a carbohydrazide and a monocarboxylic acid amide.
49852365	0.3186516 12.193164 -6.875354 -8.149058 -7.964382 -9.390446 -12.416332 2.9272897 1.3947873 3.8122988 7.182319 -16.416008 7.938056 30.178719 6.9639287 -8.641367 17.005297 -0.47985047 -20.091774 11.114882 -5.5290422 -9.796936 0.2951067 -15.329289 -9.313297 -3.0126178 -0.42182857 19.596027 -9.007073 -8.666988 -4.683706 0.6776528 5.789093 15.269206 6.8441653 12.484213 -1.7513136 13.28399 0.6698123 4.0285063 1.6890659 3.0498192 1.7751136 -15.249587 -1.9403456 -7.7149434 9.255744 -6.9009933 3.7095206 10.242742 13.073529 -5.0056043 8.333165 15.156191 3.9528878 3.0450394 -2.336129 -10.457822 -6.565075 -0.3141265 -2.0382323 -7.2085414 -8.010475 13.275601 -5.297052 -2.4913476 -1.1054837 11.943602 3.3905845 1.1431451 6.576589 7.346667 -14.393595 -4.643271 -4.8413563 -5.774127 -16.166115 17.71577 16.717281 21.69636 0.09443219 -11.295076 3.3190515 8.536119 1.1327193 -2.0189729 -3.6547475 -0.9138936 13.239084 -9.951848 -10.746452 0.8269921 5.164751 3.0210063 0.7399754 5.747313 3.4298398 1.3006136 -6.152627 0.69054353 -0.20614144 -19.960928 -17.441408 -8.882097 4.2089195 3.1734016 4.0967717 -14.988463 0.8907073 6.436678 -5.6120872 -3.6992402 -15.725305 -4.7874584 10.125303 -7.097254 8.418974 -2.7168577 5.6176653 14.465147 14.276162 -3.2296188 -12.321648 -7.5590935 15.470724 -20.497461 19.808031 2.337495 -2.5479913 9.382877 14.467081 -6.00845 -19.69015 2.664428 22.176054 8.209367 -2.065612 0.24006273 19.747812 20.702814 -14.672974 -5.7498045 -10.479515 8.567053 16.547098 -17.547913 -7.3133383 4.7832136 -15.831592 7.5818467 8.308694 -2.4639628 -35.653736 5.3668747 -2.174079 -0.8808119 11.178099 10.8424 10.6429205 -17.794424 -10.650282 5.830714 -4.936385 -11.063721 8.599199 -7.377706 15.2433815 12.507921 -5.6201353 0.81057924 -1.5384899 2.7616436 8.679453 -0.28446636 3.7778163 -6.153402 11.612623 7.668988 -0.3134246 1.6150398 13.181913 -3.978103 -8.491272 -6.3232465 12.983303 -9.694784 -24.156223 12.6570215 5.740804 3.9967532 19.364296 6.5491114 -0.027022138 -6.7052436 -6.57671 -1.8889062 10.245087 -6.7151537 3.0099754 -3.3279147 -4.1450424 -10.594322 6.764016 9.949111 -6.385794 3.413072 2.4927547 -2.144898 15.510947 7.984441 -2.6606817 17.725605 4.766686 -2.9933403 12.983003 0.6578421 -3.4138496 4.933923 3.8271842 -2.0477633 2.2343698 -13.252534 -12.980287 3.113921 -21.153471 -1.666546 12.794356 -7.4861703 4.1839194 -9.838649 5.903728 14.776401 3.6649349 -18.14332 1.842064 3.9067872 9.112705 -1.3103416 3.844873 -0.9873341 5.041365 -6.4721165 -7.5813346 -2.2219126 -4.014489 -9.524141 8.082743 4.46973 -4.0988383 0.08537932 7.9755836 5.315128 1.087055 -2.2425172 -2.9228013 3.2296302 12.374237 -9.980423 3.2728515 -14.139544 0.5366136 -11.310311 -14.633805 5.9015317 -14.694049 6.770993 0.48922038 -0.90337217 0.42128924 1.6662557 -1.3864259 0.8598898 10.411998 19.817755 11.925994 -8.17637 7.872753 8.907898 0.92444986 -8.339015 -21.757637 -8.817291 -10.289733 8.53926 8.118827 -7.1650844 3.77786 -2.013724 13.579363 -8.074806 5.973494 3.8436108 19.513756 -6.818199 1.8429445 -10.745561 4.726513 1.8540682 2.106943 12.489466	(2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid is the 2(1),2(2),17-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid.
5373941	0.343393 3.4951952 -0.67776 -3.0830264 -0.9794101 -6.377777 -3.8959012 1.7111868 -2.531102 2.1893215 6.4574256 -4.2577844 2.6709125 2.7899392 2.4941216 -1.5758317 1.642106 -0.2134552 -6.427819 3.1887171 -2.0854776 -2.9904354 -0.27429536 -5.8921204 -1.6226498 -1.4928893 1.8304069 7.2079268 -2.3287106 -3.9208438 -0.5800022 -1.2656128 1.3083045 2.5860667 2.484659 3.31592 1.965333 2.6399431 1.6303644 1.1846197 -1.1335673 3.448426 0.6641915 -3.476852 -0.81295747 -0.9052521 3.2106452 -1.5706728 -0.48456964 1.3926662 5.0433664 0.57930154 0.40989518 2.1361637 0.22956708 -0.80122954 -2.3635952 -0.9698417 -0.79917413 -0.7640873 -0.567606 0.5001196 -0.5889051 2.0807364 -2.1892993 2.6099796 0.8984518 -0.8905784 1.4851896 -0.7225792 2.3803577 2.0695143 -3.4575431 0.9449377 -2.3680308 -1.8963616 -6.3864083 4.1249895 4.109883 4.7503195 -0.48891184 -2.815075 -0.30010253 1.1639643 0.13631806 -2.2045746 -2.5922656 -1.0793154 4.324835 -1.559418 -1.1103384 -3.1229734 1.1291331 2.1311333 -0.18911088 -1.0047038 2.1368372 -1.7055085 -3.950781 -0.42946863 0.8987718 -2.505213 -3.392314 -1.6530223 0.050835267 1.7634921 -1.0393229 -4.0620756 1.4064338 1.8945312 -1.0304129 -2.5744107 -4.449834 -2.9183908 3.6046255 -1.8662055 1.5003505 4.20671 1.0997633 4.0841556 1.4257022 -1.2006989 0.17998694 -1.8668587 4.2554016 -5.5662766 4.180136 5.090048 -1.4529804 1.6608354 2.2328708 -0.080535695 -6.2443542 1.6619684 3.7503395 2.3883803 -1.2649786 -2.799662 4.356221 4.13749 -0.7014028 0.6125588 -0.87797815 2.1077042 6.2182403 -7.8377094 -2.13547 2.076807 -2.7221606 0.5310436 2.7507505 -2.251244 -6.311813 1.3792163 1.1028806 0.2680257 1.4427208 0.8420837 3.8545783 -4.299733 -3.8422692 0.79165775 -0.16401725 -2.856282 3.4666214 -1.4571524 5.9820127 5.397496 -4.041776 -1.0709555 0.9382881 3.5578897 2.6975863 1.7946701 -0.013415217 -1.4313877 4.7739205 1.3332965 -3.6848998 -0.97546625 3.922032 -1.6011431 -6.0158157 -0.7840719 1.2240849 0.40876958 -5.7211766 0.7208994 -1.9136186 -0.21498911 5.2138605 0.91886055 2.144314 -0.7391966 -0.47637132 0.2553788 5.7196484 0.30358073 0.8931915 0.41478258 -0.93551767 -3.3314168 0.89324796 2.5121746 -0.082968324 -0.41820806 1.4055513 -1.3387167 4.478317 1.0376703 -1.3630403 3.002885 2.340243 -1.1597813 4.0615387 1.1999567 -1.8136793 -0.7307411 1.3038883 -0.93167233 0.947815 -0.8104532 -6.7290306 0.2240771 -3.7831361 2.1189747 1.8178704 1.2932277 0.41512161 0.3814 2.261582 6.134777 -0.01608251 -2.382911 -1.9156791 -0.39263538 -0.83565843 -1.0867717 -2.9740403 -1.4955899 -0.3119765 -0.59450096 -0.5091389 -0.22239478 -0.43929824 -1.1117632 0.6459282 0.8352627 -3.269331 1.2603842 1.4429451 3.3272598 0.61814654 -0.1059339 -2.521362 -0.8835496 2.929201 -1.8430375 0.0003786236 -3.3459232 0.056672197 -3.3925538 -3.3299072 -0.41975558 -4.556582 1.4316195 0.94533205 0.43631694 1.219765 0.206198 0.15616862 -2.0384526 1.3207278 5.5329657 3.2161477 -1.1601474 0.58586794 2.4539924 0.3947705 -0.09342891 -6.2602334 -1.5957286 -1.8232526 3.1204953 1.0891593 -1.3651302 3.2852914 -1.0080396 2.8549345 1.7577199 2.5286584 0.49992132 3.3196971 -1.5963916 0.5819182 -3.6942573 0.49474922 0.2620786 2.2333064 3.4159284	4-acetoxycinnamic acid is an acetate ester obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid. It is a member of cinnamic acids and a member of phenyl acetates. It derives from a trans-4-coumaric acid.
53262316	-6.457447 47.127945 22.855516 -11.359237 2.7086914 -111.105515 9.334744 6.621111 62.71682 29.353716 4.791324 -34.38327 -46.913647 43.64147 32.06954 -25.619144 30.275784 -41.83733 -141.03496 57.085075 -34.43427 -82.46741 -65.11241 -36.904514 -58.754913 13.165167 13.685721 50.55621 1.0979455 -37.096947 8.629028 -9.054103 16.939804 49.969444 105.064125 3.4184163 -25.387032 61.341217 9.077357 -1.1575104 -57.105858 15.554401 -13.018187 -3.748169 -26.518698 5.7667956 -3.4618492 37.62502 -6.1151314 113.12804 49.100918 -21.3903 61.22282 14.90016 88.35859 -4.416762 -23.42732 44.042725 -25.257654 -19.590143 25.819044 -48.0263 5.118322 43.426537 -32.338512 1.6185632 24.884937 16.316128 5.305893 -42.532696 7.9267383 30.358225 -62.7664 29.909199 -0.9593898 -31.319073 -97.03471 66.57404 -3.5675812 9.271063 -52.07762 -37.969856 -29.417826 16.807968 28.438898 -9.969027 54.64582 15.261303 50.80076 -23.108349 -6.7844925 0.49284294 7.6675973 13.089092 -11.137541 -28.334215 53.098278 15.580098 8.043935 -18.500065 55.943512 0.34870318 -79.56735 -6.759049 39.85962 27.88252 -2.8465233 4.7823215 16.984922 32.737434 -44.08664 34.528385 10.8267 -12.737928 78.10419 -50.532307 -29.936563 26.251213 63.436146 53.971348 64.96347 20.4 -61.66988 -12.710374 34.15726 -124.8929 95.55653 54.00518 -66.65711 52.246357 8.302689 15.621147 -71.9999 91.162926 123.96343 24.066435 32.923264 -12.811359 97.25376 79.7397 -52.65451 0.1662085 17.986626 29.667072 126.57918 -62.98689 -42.485203 93.201485 -82.22544 16.331932 46.77848 23.126175 -67.19049 23.549313 1.8637645 34.649403 102.79961 69.904205 119.3563 -27.61821 -108.80631 10.960589 -50.889107 -12.653577 36.244816 -16.423422 153.26384 48.70778 -65.003654 2.489348 48.73321 72.30771 41.846928 -13.846055 -24.01142 -0.89327043 82.06882 72.64032 -18.499304 -17.719303 -57.905823 15.701948 -59.55908 -1.631993 15.666093 -16.02068 15.763475 -43.734444 18.818977 -3.548606 34.551914 46.164814 14.92135 32.04606 2.9151757 41.262085 15.142052 4.688774 10.021226 17.35572 0.50996184 -7.749023 36.50222 79.43571 31.729126 -7.480104 -14.385203 -0.17353986 1.772471 48.99042 4.0420275 -13.42422 -44.72829 -32.12641 -28.105528 41.11017 -8.392169 2.766361 38.627525 -35.70105 -16.553503 -1.0149072 -8.093293 53.759056 -35.360695 -49.04774 -57.17889 16.104094 25.80384 27.607481 2.8604684 18.568253 12.638184 1.2491144 -7.6798067 6.951232 69.71206 -11.3337145 -77.97354 -40.50039 -18.497662 -5.4817195 -0.6182007 -18.030773 47.49629 17.894842 6.2079873 -39.500435 -15.270799 -2.5433257 20.263165 16.413708 -30.818895 30.142689 38.931286 44.907234 3.170912 -87.40459 -39.88401 17.523478 -40.060402 -42.977676 12.024159 -7.373617 17.566532 -18.304136 41.57285 30.314331 55.065792 -14.120065 -0.015792012 3.2621775 11.604882 2.5940597 87.013084 85.27544 -6.669241 -40.178616 43.34405 33.89903 -0.4960723 -12.107816 -1.3601353 -2.5904813 61.13887 -49.449528 -32.688538 -27.839611 73.50382 24.233639 32.409637 -23.45792 97.00648 -7.2397175 26.944498 -82.04191 -13.900768 -14.301996 46.405045 24.77124	Alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
5282922	1.6451608 3.1636133 1.6679013 -7.819913 2.1505678 -4.7966785 -1.4972913 6.7167177 -5.328741 3.5432208 3.9231386 -9.318017 0.098937035 -3.832451 -2.1582189 -4.696568 -2.0522363 5.8495965 -8.820785 -0.6277629 -5.576596 -3.9193852 -0.5001675 -14.921119 -2.0033028 9.282989 0.6563526 8.416574 -6.2454042 -5.173438 0.8374886 -4.901577 0.30168784 6.302397 6.4843864 6.3188643 -6.5235496 16.190443 -2.720253 8.313642 -3.483448 -9.7360325 -0.16409439 -1.3826869 -10.96521 -0.026630297 -3.2460482 4.0222898 -0.76987666 7.5274196 6.464487 4.0195494 5.9651103 6.2442446 4.623666 -7.997398 1.5205812 -1.4128122 1.7198143 -3.4013848 -2.329475 -11.437327 1.109486 12.727807 6.3690457 -0.07179743 -1.4607939 -1.0242362 2.8685057 -2.6304605 -0.013608575 -2.1216853 -3.7070684 6.8268867 -2.2319548 -0.79773784 -0.17302153 6.262415 0.93649304 0.83149767 -7.2722044 -3.1701066 0.23142004 6.677909 2.6210976 -0.06495491 3.174094 3.7680352 12.158258 -6.094231 2.370563 7.6252923 6.4827657 -1.210619 1.2186886 -2.1759071 1.0383984 -0.67145497 4.8888164 8.760626 5.624028 5.3258677 -5.9233227 -0.88837254 -9.520003 6.133917 1.9429358 2.9754274 4.838525 9.323792 -4.742612 7.6366215 -7.8850474 -2.093241 1.6830287 -2.2044892 -0.66042906 4.0476766 5.3374724 11.206946 11.860952 5.085882 -9.098711 -0.6278752 3.1991065 -14.313663 6.720988 10.390347 1.0585552 5.453993 11.807466 -8.218219 -3.7143774 3.7076616 7.0672255 -2.4701145 5.7467766 3.274247 15.247499 -1.386295 -8.375879 2.132512 1.1707557 5.7423263 12.117318 -16.006767 -7.1153994 12.196052 -8.876427 2.2309012 4.8156004 -0.92346454 -6.5995097 3.134477 -6.4430957 5.1326184 7.501506 11.385973 16.018879 0.14142025 -10.835989 2.0062926 -6.5080237 -7.846249 7.867632 1.528594 7.0433273 10.3442545 -4.3600173 8.077802 4.410988 8.156464 -0.88005495 0.38707057 -2.8132143 -1.0701679 14.656492 5.409665 -14.0456085 -13.944843 1.3800595 0.36983997 -5.5742846 1.6889075 7.837792 5.3906045 -2.1081553 0.47683924 5.699016 9.8429985 3.806272 13.1846 -3.73305 -0.026945202 -1.7408756 2.5467572 0.88099855 7.997856 6.332789 1.4113598 -8.811309 -1.190853 4.110123 4.9663982 1.645095 -9.89987 1.1294363 0.46684703 -0.0153964255 0.6601831 -3.9969292 -0.26494613 5.5573425 -10.873891 1.2892667 -2.426607 -9.3178625 -1.5873858 9.983386 -4.4619207 -3.9488082 6.274373 -6.0956993 5.7846417 -19.336107 1.9130721 -5.1884613 1.4337549 -7.128943 8.392422 -0.8524027 1.6963598 -6.945913 -3.9762187 -0.4832288 0.619233 12.118623 1.4018414 -4.576861 2.1826012 -1.2176363 -4.645438 2.6611736 -2.4274182 3.8647509 3.5075846 3.3563328 -3.1903102 -4.7336416 7.5286455 7.1940794 -1.7741807 -1.9876798 2.6634853 1.4211468 -3.4862964 6.564971 -9.227734 -8.264212 -5.265884 0.6294074 -7.3428936 -0.14213184 -4.181761 5.3713207 -0.6927513 1.6925222 -8.270314 7.948694 -3.73453 -6.962629 -3.3727272 2.3269038 3.2957833 0.75937206 12.571457 -5.237033 -5.58137 6.683409 -5.3483124 -6.404623 -1.7104741 -2.5305638 -4.5022407 9.109538 2.8798177 1.4331158 0.3181146 7.5186996 6.4467125 8.91792 1.8182129 5.9255166 0.6981603 3.5722206 -8.195601 7.092593 -1.1499937 6.398566 6.4476466	22-hydroxydocosanoic acid is an omega-hydroxy-long-chain fatty acid obtained by monohydroxylation of the terminal methyl group of docosanoic acid. It has a role as a metabolite. It derives from a docosanoic acid. It is a conjugate acid of a 22-hydroxydocosanoate.
71297895	-15.322662 34.05614 20.000067 -3.9751117 4.120611 -98.11946 12.200548 -1.346348 59.15609 22.617739 -0.49618217 -23.69757 -45.7548 27.045658 25.656952 -15.807539 25.724262 -44.82088 -116.13936 56.363853 -28.657944 -75.68163 -56.985382 -25.974874 -43.8282 10.267193 15.482614 31.247503 7.112642 -31.696098 12.262821 -10.586684 15.269413 44.168694 82.15688 1.9640658 -25.476397 52.390644 13.654401 1.302857 -52.901276 22.636463 -9.148832 5.728307 -16.135958 -0.61458457 -4.7821674 36.10331 -6.0716505 104.83686 37.335243 -16.0013 50.930153 10.764927 78.013954 -0.64224815 -18.489267 49.636253 -18.914045 -12.3744955 23.33891 -36.030468 6.3943925 27.161633 -32.4748 1.4289439 24.367706 18.351772 -2.053258 -36.357895 4.1332417 23.183558 -54.56458 21.572018 -1.4743911 -32.56074 -87.531296 54.858887 -3.874978 12.588643 -50.148636 -36.671906 -28.241604 15.307725 29.810112 -13.276137 44.51561 14.652569 41.89178 -16.73852 -7.3400416 0.76678914 -0.95241797 21.28363 -10.996055 -24.453068 44.794994 13.094669 -0.058301836 -18.279358 49.35725 -3.5053446 -69.37402 -3.7192569 42.578587 19.53591 -8.059441 4.0385585 8.9572315 28.74681 -37.48802 30.6365 16.405369 -8.94044 72.67893 -47.11053 -21.463835 27.734299 51.13225 41.010162 46.251793 17.412731 -56.335552 -18.33411 36.03308 -98.38578 83.43542 41.207253 -60.27746 42.046722 1.2893156 22.915335 -64.79622 85.76103 104.92144 21.985605 24.24223 -17.329563 81.10873 68.77443 -40.469044 -1.9477211 17.277737 24.326975 111.46107 -42.808 -37.3414 83.43203 -63.203186 10.48389 42.5297 21.409595 -48.454487 21.296598 1.3363575 28.053082 91.393 52.121002 100.942375 -21.227856 -94.67068 3.1785161 -46.3406 -3.5573392 30.933884 -14.281488 138.19757 40.201252 -57.620968 0.81276053 40.002037 55.44917 42.857693 -11.601635 -16.289116 0.76730406 69.80895 66.61012 -17.187727 -12.861801 -51.9028 12.152358 -48.778217 2.7704275 6.5066175 -16.731483 12.827752 -39.79273 18.146393 -4.027678 34.349117 26.180042 13.371512 32.93292 4.355584 36.25223 9.372616 5.181246 11.443635 12.853961 1.4276154 -9.858482 27.042454 68.405045 25.649332 -6.027317 -9.936829 3.110345 -3.6520004 39.829933 9.583382 -14.825968 -36.8217 -20.222897 -25.133383 43.60797 -13.264173 -0.69306314 25.462156 -28.256142 -10.737925 -0.20116326 -6.3198047 47.731922 -21.814215 -45.963833 -48.85886 18.318043 20.613676 27.997574 -1.6269584 12.656866 11.389802 4.6799397 -9.996546 9.123257 53.2123 -4.9413967 -70.73501 -31.363737 -13.1082325 -4.478983 -0.14332888 -15.732075 41.14892 11.155632 8.617662 -36.356842 -14.301914 -8.985492 17.590345 17.092335 -30.144758 27.372 29.93296 41.32789 0.9573782 -73.24023 -31.49056 17.275734 -33.235317 -34.184025 12.483626 -8.606275 11.114423 -21.484795 34.490303 30.866514 52.11778 -13.492311 5.288501 3.2901292 8.925855 6.2662544 76.13524 69.20398 -9.738605 -34.24987 38.401344 33.85007 0.60758317 -12.745767 12.750784 2.478754 49.94377 -45.561222 -27.938787 -18.164497 60.525723 15.759334 29.649868 -31.377172 87.16254 -8.4876375 23.741457 -76.57931 -14.615582 -17.984962 43.021744 20.328657	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino oligosaccharide that is a dodecasaccharide derivative consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is an amino oligosaccharide and a glucosamine oligosaccharide.
20055771	3.4274445 10.794976 1.3547313 -5.2473087 -5.9344625 -15.296548 -8.7699585 -4.8695045 7.2355566 7.806673 9.495675 -6.082377 -2.9773772 16.495218 5.455777 1.1682026 17.060858 -3.8140054 -20.776798 13.588658 -3.5326416 -11.875139 -9.479143 -1.9675212 -12.4695425 -1.4905137 -0.34130853 17.451862 0.05921541 -8.927512 3.4497428 -3.065781 -1.8071048 11.805169 14.51505 -2.410825 -2.1264842 13.563317 -4.8306513 -2.8943324 -10.31082 11.487707 8.1223755 -8.243294 -0.4770101 -9.970196 1.8215203 -2.3323286 -2.2013762 10.087977 12.477088 -10.752624 7.2133217 -0.7252078 7.1620426 6.745446 -8.106314 6.063926 -10.113536 -2.3949692 9.04922 -9.3042555 -4.850118 22.892502 -3.583919 -5.110552 2.5644069 3.9392588 3.8331456 -2.9699805 -10.86283 3.8701284 -11.197828 5.394298 4.7995496 -2.9620135 -12.593247 15.790815 3.6517913 14.027204 -5.0976615 -3.4181862 -2.3681233 9.317489 -2.281692 -10.322719 6.635716 -3.762539 20.050442 -4.660519 1.0754051 0.596404 -1.4643254 3.4090273 -4.2078776 5.996894 3.9712224 3.8225663 -3.1406107 -5.648034 4.260117 -8.730274 -13.35258 0.036701992 10.248604 7.654344 1.0715293 -18.16355 -6.9592466 13.55027 -6.1506443 1.9024816 2.0933335 -2.6136968 20.118082 -8.62141 2.0618038 4.8581767 8.448385 5.642568 3.7904983 2.9700139 -9.677278 -0.5233523 13.8694515 -22.96863 15.996464 6.5710382 -5.287351 12.978893 4.3985934 3.8446462 -17.563694 15.208981 19.6279 7.7576146 4.5832334 0.35659426 13.376267 14.653298 -7.8858457 1.6226422 -3.5844774 -3.5751524 12.231486 -12.078758 -9.6245775 10.94725 -9.272394 2.5826519 4.2967443 3.005713 -14.173516 4.5442877 1.775297 6.0530877 12.018094 7.755724 15.576686 -8.770544 -16.646955 -1.7909623 -9.302181 -3.045645 -3.8230424 -4.39993 28.75909 10.390188 -20.942783 -2.2120652 9.03456 10.749305 7.8430533 4.052455 -3.3364801 -4.344842 8.290186 13.809344 -7.27255 -0.1033833 -3.7321563 3.9199734 -12.82865 -0.9175165 5.5156293 -3.97409 -7.1423426 3.5878901 1.6476974 2.1711147 9.51214 2.5003424 2.6290464 -2.9258082 6.557477 0.6665427 11.088931 -2.4118261 3.4467075 6.690351 3.8903167 -0.82601875 4.482755 12.911702 9.921417 3.7243922 7.749722 3.4380703 7.696494 13.277764 -1.00279 -2.995688 -6.7955484 -9.886195 -0.8794036 5.228569 -2.3905668 2.935789 4.705284 -0.3121095 4.2854137 -11.511785 -3.7570448 4.4579105 -6.9446177 -9.777958 -3.6743252 2.4053626 6.382581 3.7901962 7.915829 6.6856327 1.5304327 -0.7380982 -2.3970196 5.7838707 2.7992156 0.61948836 -10.312847 -6.7259054 -4.9062104 0.5761837 -5.4931407 3.2062058 -2.143328 -5.7066197 -0.39381188 1.0568064 -3.9426203 -6.58577 1.4597902 2.0265331 -2.3844056 0.18957682 1.4856747 8.753134 -1.5535214 -9.009416 1.4641752 4.8305707 -9.994788 -0.27262756 -5.0666966 -0.6984472 -1.9112288 -7.3403215 -2.4563782 0.36079705 3.9929912 -2.3913398 3.416866 -6.6508093 -1.1796863 9.055593 16.2982 0.045841277 -0.7487283 -1.2564514 -0.6934389 -0.63280326 -10.409633 -8.681065 -8.88938 7.681806 3.1144097 -8.518401 -3.0717564 -4.137862 7.3006873 1.0120541 3.9268107 -5.1003227 24.535069 -1.3477143 -0.62525743 -17.552181 -0.40273535 -3.881396 6.3986216 13.078812	Benzoylaconine is a diterpene alkaloid with formula C32H45NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite and a phytotoxin. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a tertiary amino compound. It derives from a hydride of an aconitane.
23657864	9.003307 23.947449 -1.8085829 -25.49253 -1.9364654 -24.56506 -20.692488 9.956607 -26.02972 10.307761 22.836075 -19.789412 1.502999 0.51359165 -0.41681004 -8.49427 8.165212 2.8452945 -16.805475 18.858912 -27.558626 -4.7845674 -16.905123 -24.03134 -12.708129 4.594128 13.47397 27.736828 -9.042169 -20.050667 3.73796 -6.3359933 -0.71543944 20.536354 13.071003 10.202095 8.703771 9.845451 -4.2161436 17.04577 -20.106161 2.4683247 15.389474 1.6617885 -21.463516 -7.5726557 17.052599 -6.788325 -11.757717 14.195082 27.186584 7.5267277 0.48693508 3.105246 1.7607851 -0.30750072 10.33539 4.712269 -13.116228 -1.8737837 4.8452334 -9.814396 11.930403 17.33285 -9.099892 13.520144 2.6633477 5.288278 1.3453369 2.731605 -6.881217 21.711489 -16.82024 -0.27991664 -6.0984397 -4.806975 -12.919562 16.569149 10.504498 28.991203 -20.18805 -16.213808 -4.7921267 24.038895 8.808099 -22.807295 7.737165 -4.0991063 39.102837 -5.053324 -0.37074146 -14.603235 -9.589938 22.068441 -4.6413383 15.656574 -8.584661 -3.9164464 -23.533949 6.475821 0.94396025 -9.326887 -21.910831 -10.398376 10.690208 -2.2403917 -17.646307 -14.878197 -7.855659 23.775585 -16.281961 -18.943237 -12.858701 5.4936256 22.674925 -19.616331 8.987318 14.106489 7.953347 23.68073 2.5152106 -0.30395862 -17.72829 -3.0657618 27.658949 -31.910378 32.674305 25.484804 5.01477 12.648798 30.137735 6.562781 -36.333015 25.763742 22.738781 -2.7558556 -5.1381254 -10.232693 19.571672 7.4523873 -5.757057 -7.8687286 10.56288 20.862041 29.090855 -28.037642 -9.104106 22.274519 -20.530987 4.360778 12.993764 -10.068222 -20.372826 10.624196 -1.8046442 -8.00037 14.108994 5.647009 16.021904 -22.916832 -20.831509 -6.15478 -26.41089 -19.92899 -0.09357542 -21.565268 43.43228 15.939663 -12.944791 -10.674648 -18.7533 1.2555695 16.501888 1.5441687 2.5325463 -15.503673 17.458498 23.006275 -39.654823 -24.994709 28.156097 2.9355588 -14.975289 12.862999 20.275219 7.116876 -10.146415 5.3690615 -1.017989 16.029694 29.810438 9.848047 8.381943 -20.070488 -18.06897 -3.0364313 13.620155 5.159351 3.8763301 1.9748659 4.112547 -21.83257 11.222596 21.033594 3.9850512 2.653335 16.334997 8.014051 13.270673 23.634375 7.898671 3.5935638 0.17336722 1.9921594 15.462378 12.585646 -19.588749 -6.295495 -1.2247416 -0.02140078 18.759834 -10.486814 -17.684086 -11.892454 -25.167131 -0.7515384 2.0741615 0.6826679 -16.86105 14.979086 -6.6937613 10.467829 -9.109703 -5.4799457 8.422628 11.453131 0.26330614 3.7526975 3.4160006 -2.6713865 3.9673014 -10.191145 -11.45126 -1.9424162 -7.783807 -10.476965 4.648506 -0.3942687 -24.199425 10.510476 23.704308 20.771196 14.8360405 4.005536 -17.01456 10.008552 21.555763 -15.341674 5.60985 -13.948082 -9.051002 -7.4352846 -17.74892 3.4609041 -12.061807 -6.10769 -2.954133 8.021188 24.557634 6.017138 -2.0444212 -6.3667045 1.9051034 20.744394 35.374523 -22.042126 -4.44102 2.0548878 -13.235483 -10.409729 -27.88686 -16.126856 -14.746121 17.907433 18.140743 -8.553397 2.724093 -3.45362 16.017948 -6.067501 23.226295 -1.5248806 24.291674 -9.348536 -4.806575 -29.25734 1.8861767 -1.7866905 4.865194 16.776314	N,N'-(hexane-1,6-diyl)bis(1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninamide) is a polyamide consisting of hexane-1,6-diamine having a 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalanyl moiety attached to both nitrogens. It derives from a methyl 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate.
71296177	-1.4539498 9.03812 5.061886 -0.83863497 0.79884297 -23.05269 1.5001884 -0.62322426 12.660658 5.500545 0.21418299 -6.5191593 -12.623151 9.183497 6.147547 -1.547624 5.6332397 -8.362042 -26.573158 13.402041 -8.638989 -16.009504 -12.953807 -5.2144604 -10.392052 4.7565126 2.2320158 6.852253 2.8464944 -5.1817284 2.7109559 -2.2955844 2.9251356 10.67572 21.87348 -1.8358142 -6.0810027 11.157045 1.8788884 -1.19906 -14.060459 0.79047364 -2.4440987 1.9491477 -2.8425782 0.9666655 -0.28372383 7.835268 -1.4114673 24.678974 9.253354 -5.021837 12.467424 0.16640855 17.063425 -0.07350393 -5.8676033 10.34403 -5.7486157 -1.491046 4.957409 -8.3677435 -0.18391654 7.507306 -7.189699 -1.7392713 3.0500908 5.4977736 -1.6965601 -9.12969 -0.16910933 5.623988 -9.800777 4.3396683 0.71506125 -7.707802 -19.028929 13.406015 -1.0794846 3.2802546 -9.786024 -8.698331 -4.8299704 4.0891695 5.0656824 -3.4704828 12.018479 1.976517 8.3449 -3.2847297 0.70943236 -0.37539154 -1.6977367 1.972485 -3.3138964 -5.512064 7.8379025 4.1316395 0.3614716 -6.247239 10.660993 -1.131727 -15.943773 -0.47561836 13.585127 4.460845 -0.5759002 1.5079103 1.6380408 3.8009439 -8.656551 6.3693104 6.9105444 -1.1088881 18.986843 -12.188721 -4.263669 4.709338 13.590417 8.120846 12.405126 3.5998645 -15.364086 -3.8285506 6.676173 -22.137197 18.094746 8.306107 -15.209793 7.4007382 0.054614425 5.0698586 -12.878902 16.621664 24.192875 5.548659 8.5660715 -4.953772 15.320897 15.162862 -9.341836 0.055958394 5.6909213 4.65445 23.991083 -4.857904 -7.965801 18.027437 -14.588032 3.5297213 11.412901 6.4664073 -11.655021 1.8930416 -0.03416744 7.2381105 22.361372 10.432589 19.923561 -4.597906 -19.99581 1.5763049 -8.800133 0.32721543 5.715155 -4.1827245 31.260954 7.7438745 -12.8735895 -0.11737764 8.311453 12.467963 8.41147 -3.9994507 -2.5945172 1.3521166 12.11361 12.931802 -1.613192 -1.3510802 -12.559913 3.5448513 -10.326184 -0.58632344 0.84022814 -6.6615 4.7336926 -10.873546 5.012768 -0.5137018 6.619182 7.755748 1.4479177 8.0626335 -1.7726184 9.615348 1.2748641 0.7332794 2.7852318 4.213641 1.9725481 -0.81373596 7.3554893 14.2051935 7.0478287 -0.56824666 -3.1737924 1.1952871 -0.28600925 10.488173 2.7710998 -2.4628806 -9.662083 -4.5989695 -6.69215 8.654182 -1.4040784 0.8896301 4.650598 -8.8186865 -2.5933802 -3.1082568 1.7320669 10.695196 -3.601862 -13.309365 -12.693568 1.5987732 4.4818797 5.425039 0.6968797 2.217178 3.9610066 4.768644 -2.2125008 0.60719407 13.05641 -0.45182526 -13.3824005 -5.250212 -4.3025093 -3.5671985 -1.852201 -1.7814806 8.959891 2.226932 -1.1499282 -7.027871 -3.8931084 -2.990418 3.9104989 2.9856567 -7.4783287 8.008914 9.99533 10.636278 -0.6054355 -20.244553 -5.682202 6.3353844 -8.652622 -5.3727274 3.290556 -2.0349233 2.24329 -4.579261 8.728832 5.21051 11.56858 -0.14890036 0.37146735 0.975645 -0.11075026 -0.40608352 17.798433 14.557948 -0.11952056 -8.999275 6.845645 5.936372 2.3246799 -5.1182504 0.92724884 -0.15064001 11.463607 -11.822777 -8.27253 -5.377638 13.82296 4.8097763 2.8077736 -7.537704 19.631939 -1.9926937 3.6104999 -17.283329 -2.2585235 -6.0267906 9.698242 3.7851374	3''-deamino-3''-hydroxykanamycin X(2+) is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin X. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 3''-deamino-3''-hydroxykanamycin X.
11043090	2.6471488 5.7687893 -3.7070444 -0.13884383 -3.611974 -3.8747623 -4.5481043 -0.24250086 2.460254 5.293957 3.7934859 -3.0453541 -1.4043639 10.509456 0.16294818 0.29637322 9.060693 -0.84212 -8.016731 4.052656 -2.807956 -6.849592 -7.0439215 0.5608072 -4.994361 -0.3655817 0.24456596 8.496536 1.1242085 -3.0074186 1.683176 -1.2073575 -0.78844976 4.1414557 7.96747 -0.9141841 -0.46603492 3.020183 -3.5580437 -1.8810161 -3.5567138 2.3639908 7.364879 -1.9931716 -1.11177 -5.7100163 1.1772964 -1.8793361 -0.89915085 3.4410725 5.639631 -2.7833285 4.277109 0.46638107 1.7403336 4.492036 -1.4042895 2.9628294 -1.2233084 1.2906334 3.6890435 -1.3891468 -4.3718567 7.107821 -1.9752924 -0.29683787 3.602114 5.0734787 1.8947058 -2.0784101 -1.6699195 1.0319694 -2.6006453 -0.50431347 4.1430764 -3.4060755 -3.3895254 7.310973 4.4696584 4.9826055 -3.9294078 -1.6211901 1.4933689 5.803264 1.3150468 -4.442724 2.5825496 -4.0620465 8.368726 -4.5488667 1.1285975 0.6562955 -2.6604476 1.683317 -4.790603 2.3121653 0.5452433 0.50362796 -2.1358383 -2.385735 1.8669225 -6.988662 -6.8159933 0.07934665 5.131836 3.4858172 -3.6944864 -4.969185 -3.2920475 3.8489885 -5.0246406 0.71722233 3.343075 -0.8596385 5.467425 -4.353904 -0.80110824 -1.8296825 5.5750337 4.047576 0.9391098 1.550889 -3.62746 -3.0690503 6.1488647 -7.428701 7.280801 1.2989765 -2.9902508 5.6654654 2.3085976 0.9844223 -7.828438 2.493651 9.322092 1.7581491 4.3070183 3.1654894 4.4725466 6.962445 -2.0727913 -1.8000281 -0.053155437 4.1229696 1.926862 -0.29297557 -4.3545036 4.680441 -4.843921 -1.3980544 -0.81547666 -0.99375623 -7.1457458 2.1427426 2.7749119 -3.163064 5.236772 2.2791104 2.0102665 -4.0755134 -4.342041 2.1206021 -4.8572464 -2.1164687 -5.208951 -1.1652526 7.757521 2.9812706 -5.0383267 -3.551965 -1.3097531 2.3977468 2.2274792 0.006785888 -2.0585792 -2.7658122 0.33906874 4.5854053 0.9478569 4.9061146 -1.808923 3.3458488 -4.9032207 -1.2328776 2.001696 -2.2537262 -3.6887913 0.89692914 3.6007977 0.26404762 4.8110247 3.3429346 2.7289734 -1.9556732 0.20500821 1.4099623 4.8702188 -0.63285655 2.011767 3.4308636 1.8876058 -2.4761972 2.6785822 5.806811 2.9327362 2.4639423 1.6503929 -3.1028929 2.2680697 2.6014948 1.9866793 0.18972959 -1.4829943 -4.433002 1.0059435 2.0906086 1.6759653 -3.1958857 -1.1267844 0.19939071 2.325562 -5.003231 -2.0951803 1.5697695 -2.7312462 -4.6711283 -1.8975245 -1.508882 -0.31997243 1.9536107 0.8479754 -0.31674308 5.6070604 -0.76142085 0.2540026 1.7851561 2.8690467 0.012405992 -1.1177413 -6.0474715 -3.3511446 -4.127369 -5.1998343 0.49759093 -2.3236876 -2.0497441 1.8949976 2.2509017 -1.5639045 -5.205029 4.352198 3.107559 -2.6399343 2.5386202 0.879576 4.2279925 5.502853 -3.787103 -0.1352314 0.4597171 -5.0706844 0.39510828 -3.6702006 -1.2598789 -6.8772264 -3.1824818 1.3217975 -1.6986941 3.495098 0.69773096 -0.96044993 -1.4431086 -1.8699495 4.822621 4.047021 -1.5168188 0.53371656 0.857671 -1.5467329 -4.3735933 -9.800461 -3.6370554 -0.9340057 3.5926263 0.20560451 -5.703634 -8.770751 -1.1072388 7.0887322 2.1961966 -0.65253115 -2.499884 9.567852 1.465981 -1.1116055 -7.55056 3.725528 -3.9768806 -1.4520603 5.279656	Graveolide is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, a plant metabolite and an anti-inflammatory agent. It is a cyclic ketone, a sesquiterpene lactone, a gamma-lactone and an organic heterotricyclic compound.
11773291	3.589694 5.4174314 -1.7717397 -2.998531 -6.1100035 -6.0182047 -5.058561 0.28679538 3.7933404 7.052131 7.066811 -4.8873334 -2.7311926 8.837096 3.032241 -0.76515543 11.429151 -1.9917202 -12.647043 4.1519656 -1.9365156 -12.052447 -6.992815 -0.14804067 -5.9043784 -0.4876167 0.75508034 12.130023 -0.8007919 -6.842005 1.4621916 -0.23021846 -0.78674483 5.551706 9.294286 0.7786339 -1.2892375 5.979595 -3.1332574 -1.5123547 -4.745778 6.6239996 9.121221 -5.5163417 -0.036221147 -2.9325082 2.2045426 -1.4192892 -1.2928361 6.110105 6.6459894 -5.618436 4.921898 0.80624783 2.4712446 6.8750467 -4.0886326 3.5193596 -3.644941 0.09503321 4.720969 -3.9677005 -3.3094525 10.543537 -4.9405894 -1.5948895 4.8034167 4.1549306 1.0209986 -1.5773818 -3.7682133 2.1003125 -6.6885405 0.808826 3.648098 -3.279752 -5.9866095 10.797837 5.3912725 7.0672235 -3.8552094 -3.0566342 -0.37589774 6.6127625 1.6932425 -4.847771 2.7423065 -3.9690423 10.300655 -5.265523 2.1981308 -2.290695 -2.6291769 1.386483 -2.06889 3.6879578 2.0869918 2.7015688 -3.5114403 -4.039934 0.9159306 -9.711214 -8.185064 -0.60057676 7.529843 4.7509484 -4.397397 -8.84507 -2.7377434 5.8939543 -6.3371735 2.0091782 1.690417 -2.582248 9.9022045 -5.678877 0.0658156 0.33245715 4.5035963 8.13523 1.5883615 1.8687475 -2.6155505 -2.1071703 7.357411 -11.384408 8.2969055 4.499396 -3.5567803 8.095039 2.4409728 1.8478684 -9.95286 4.652102 11.908795 4.2110467 3.2320912 1.4412858 7.892015 10.387805 -4.5379887 -1.7414186 -2.481835 3.76414 5.1393747 -7.6787467 -6.219053 5.2133894 -5.871786 -1.2494954 0.16112623 -0.7106238 -10.021401 2.2266989 3.212975 -0.9060182 6.3088436 4.3390536 5.9498363 -6.677338 -7.440018 2.3103442 -4.598527 -3.2428627 -5.4725404 -1.125919 13.591446 6.0121956 -10.118337 -3.7706425 1.9868935 7.134748 2.6906564 1.2504026 -3.3444703 -2.6532173 2.5851269 8.104572 -2.442086 2.7510288 -1.5851543 1.3523029 -11.112098 -0.9163312 1.7699207 -0.833589 -6.3544827 2.4701781 0.88052255 0.44553497 5.923297 3.9798226 2.954686 -2.9759068 3.540953 -0.05343187 8.576879 -0.6861816 0.5480593 3.7961106 1.4535866 -1.9753397 3.019633 8.594993 3.7413323 3.8175797 4.3309293 -0.24928203 4.699669 5.6084313 1.0459892 0.8379724 -3.533149 -6.2959356 2.9590757 3.1567013 0.793695 -1.0809007 0.07150194 2.2585046 2.7227073 -5.5734525 -4.4215913 0.43910664 -2.472339 -4.6178803 0.5497291 1.1795454 2.6713278 2.909117 3.046518 3.9011276 4.0394616 -2.2936847 -1.3184468 2.4660668 1.5405301 0.3418969 -3.3536596 -9.143775 -2.9379523 -1.1721388 -6.1069474 2.4811988 -2.920492 -3.2756488 -0.11320958 4.259264 -3.5463183 -4.771903 2.9818096 2.195877 -2.3192065 0.9290321 -0.7438597 4.588651 3.079311 -3.8368926 1.6937745 -0.43349415 -5.1701765 -1.6372489 -3.8484156 1.0349623 -6.2036767 -2.8953755 -0.05868776 0.2646654 3.9417813 -0.40089223 1.5811167 -3.3938491 -2.216873 9.434685 8.368159 -1.6802891 -1.2301686 1.8161746 -1.2996434 -3.431146 -11.870039 -4.8154817 -1.7840643 4.645752 1.1234827 -6.9655213 -6.0603724 -1.231613 10.846245 4.7549224 4.0219812 -2.360103 13.904614 1.0306902 -2.7367804 -12.263333 2.6062434 -2.185847 2.3621688 7.174637	Norcaesalpinin E is a diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a diterpenoid, an enone, a tertiary alcohol, a secondary alcohol and an aromatic ketone.
25195425	4.1660924 7.1830807 -2.9412901 -5.4669847 2.142551 -16.695362 -12.369046 12.864592 -7.222198 12.973851 24.64249 -20.413671 -0.31807327 15.3735 12.313657 -16.386679 5.627287 3.5756497 -21.206009 6.998151 -12.924139 -11.191605 -6.183083 -13.55632 -0.9378647 2.131724 4.107361 16.936289 -16.166798 -15.140327 -6.529398 -6.4218526 -3.2499814 12.549417 6.1815333 12.7734585 -0.34389073 11.688194 -4.8302546 0.73633164 -4.112322 -3.9123774 12.686559 -2.970078 -10.166804 5.2839503 12.365604 -6.3102283 -6.793253 3.6448271 12.336688 3.4681134 11.783106 12.641405 -8.050353 3.0429533 -11.144006 -0.9819471 -3.7668588 -7.001337 8.416778 -3.3202114 -6.9810247 3.9943469 -6.0307665 1.4131778 3.8408327 2.548844 -0.218503 -3.2643273 9.885158 -10.058447 -5.9068694 -1.6879945 -5.0561414 -9.177122 -9.874696 17.69851 18.138243 19.946571 6.970599 -7.175012 -5.1530437 12.791635 -1.8674234 -1.2304902 -11.113411 1.5512012 17.602592 -2.5134811 2.421957 -1.8332833 -3.1722956 0.40476447 0.017726762 7.6349945 9.308764 -2.580825 -12.505999 10.145696 -8.353861 -5.3578043 -13.922679 6.754631 -3.87249 8.222609 -2.7907095 -9.4649 6.7800665 8.935634 -19.951729 5.209857 -8.399037 -14.235119 8.980723 1.1110713 0.9304215 2.9180405 -1.067843 29.254911 18.285248 -2.8942573 -7.119143 -5.4201612 15.254521 -19.485907 18.206198 5.554984 3.4506865 12.033445 12.664739 -8.897752 -8.971076 4.7117357 11.95293 0.6776655 8.016595 -5.9424286 14.293873 14.228645 -12.979247 2.2751865 6.5354877 2.2047353 22.554937 -13.089235 -17.16582 14.495246 -5.263965 -4.1668644 10.775642 -14.379097 -9.8418255 -2.5541975 1.31618 -3.7300901 2.3567345 4.0021667 12.733813 -3.0554392 -2.545789 5.172158 -11.76394 -1.3924234 10.78355 -3.4378796 14.385232 9.497816 -11.282423 -1.6963084 10.045858 10.332237 6.4907117 0.88774776 -1.2747852 2.7244833 15.989134 10.444052 -10.9754925 -3.5085673 7.6581316 9.735902 -15.37504 -6.879888 5.3213024 6.5432515 -14.374495 9.407432 0.34376818 3.8231542 19.118093 13.023682 3.7542162 1.6868836 -2.8178337 -3.5171788 12.583497 1.0425231 3.159056 -0.61920226 -0.7253954 -17.978565 8.269567 11.886831 1.6478856 4.0397406 4.2220874 -7.719282 12.305432 6.6059957 -9.5065775 11.366297 3.447121 -2.6575027 11.960921 -6.382572 -0.8411571 -5.6705313 -2.4910498 -4.116673 1.5204835 -4.9613166 -18.626749 -0.9835899 -11.484138 -6.8238525 3.4270134 -0.13251069 8.169509 3.902744 3.6073272 20.05415 3.079799 -2.7344475 -0.23347796 -4.088408 4.6055427 -2.020065 -8.027031 -11.142706 -0.77346355 -11.409787 -10.457594 0.042952865 -5.440525 5.54659 16.06133 1.7308406 -10.644239 5.2268696 7.380896 14.473851 9.345915 -2.301885 -10.581296 -4.89322 7.5112643 -4.1812487 -4.387881 -16.635303 6.641202 -11.185464 -5.48473 5.1149893 -7.070645 -2.8694272 6.5021124 5.172656 8.076139 5.388424 3.8672407 -8.565709 2.7687206 26.424208 14.306573 3.1818755 3.4526434 10.879791 6.0284877 -8.046676 -19.158476 -4.8408685 -9.648063 8.388331 20.110909 -5.539399 6.631592 1.5588666 18.887419 9.592835 19.343384 1.3728896 16.626852 -2.0376878 2.744457 -9.427166 -0.096365005 4.29004 15.23115 9.658964	NIR-4 dye is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-4(2-).
11988288	0.38335928 5.6779575 1.9482685 -3.5969305 -4.93871 -8.9872265 -2.76082 1.6028699 -1.3681804 0.951198 5.010254 -5.3555827 -1.2294312 0.76609385 -1.7045517 -0.7856525 -2.8855734 -0.9806974 -7.547921 2.9601836 -7.2130013 -6.695631 -2.5674016 -4.9136515 -3.1866333 3.0876584 2.6185622 2.8338287 -1.5527517 -5.8748946 -0.8102693 -5.583523 -0.9560977 3.080375 3.8393073 3.313676 -1.1779257 3.0066116 -2.399498 6.7883177 -4.3812943 -1.1755385 -0.96292543 -0.70468265 -2.2083194 2.3333364 0.14167926 1.746578 -3.6034799 3.1888738 6.2797503 1.4468468 1.2561561 2.4562926 4.221579 0.92248386 2.651685 2.035449 -1.721349 -0.28065354 0.0020336956 -3.5901155 2.6031783 2.7541006 -1.4553171 0.992223 3.9675527 0.28586835 -1.179323 -0.10011229 2.7387779 5.111903 -3.9784853 -0.8886076 -4.6682405 -1.1727335 -3.748967 -1.0156852 -0.13293308 3.6867423 -3.385825 -5.0703344 -0.67216104 0.8457495 1.733535 -4.8506618 1.210375 4.992235 2.6878874 1.9743876 -1.0312896 -2.668794 -1.4970175 1.927842 -0.43239963 4.2617574 1.0811299 0.026451722 -3.8624063 0.44444573 4.008103 -0.69399565 -3.8369029 -4.5866446 -0.2574603 -3.7913308 -3.5629163 2.692684 -0.6348083 0.38789153 -1.1540455 -4.511935 -2.4556017 0.44637847 3.6969748 -0.9873425 -0.5659128 1.2690879 3.29533 2.180629 2.8904767 0.10263724 -4.8881755 -1.3288345 0.8065398 -2.249561 4.3660336 7.585135 -1.6956882 -0.17448322 3.6509476 2.136073 -4.722082 1.8350319 4.9499793 -0.62632525 -0.5137592 -1.9348639 7.4123893 -1.1499368 -1.6137935 -0.91124654 -0.25352246 4.7526836 6.3482237 -5.955777 0.40058118 1.6711009 1.2641306 0.22112158 0.028119504 0.7829217 -6.331689 -0.4496979 2.8986518 1.4279897 4.977081 2.0540247 2.699615 -0.61039215 -4.528821 1.586622 -0.19364989 -4.161259 1.3867846 -2.806227 6.262369 -0.2772518 -2.0171535 2.2151408 -0.99560463 4.603898 1.4357078 -1.280987 -1.7123932 0.28144544 6.568112 5.969553 -1.5423541 -7.3167567 1.1656635 -0.6618465 -5.8176875 2.0902026 0.66279215 -1.2677066 -1.9956462 0.41715235 3.3947814 3.062999 3.7064674 5.6577864 1.9525551 -1.2570107 -1.1904904 2.0525455 2.5083146 1.5842975 -1.082483 -2.7983394 -2.455358 2.021778 2.5463784 2.4033039 2.4937935 -0.70186657 0.8401933 1.023206 3.8015506 1.377991 3.36586 -2.0448883 -0.91364074 2.5037825 1.0881945 2.0893729 -4.1252875 -0.75731903 2.6788118 -0.583726 -0.6411779 0.9203225 -0.8366271 2.3904452 -5.9451284 -1.2057323 -0.9795972 1.7539103 -4.2776866 3.420711 0.316501 3.807204 -2.108622 0.080728576 3.699604 -4.1311755 1.8462327 -1.4925036 -1.9177222 -1.6629583 1.3024042 0.02859246 0.2978583 -1.2769756 5.6395965 -0.68803686 -1.985045 1.0044345 -1.8478457 1.6089659 4.5327277 2.8744152 -1.1411679 5.0503893 -1.3563932 -0.28621626 2.7355797 -2.3812127 0.82840097 2.116704 2.9331915 -2.9756005 0.17108476 -1.1068579 -0.84850407 2.3042269 2.1680076 0.51860577 5.1050534 -4.0957217 1.7650993 -0.40000975 -0.8939558 3.1441047 6.628722 3.7353306 1.4316354 -2.9157822 -1.8069332 -0.39749902 -0.98300123 -0.33597404 -1.2472262 1.147737 6.8655996 -0.74724364 -1.5394707 0.76352024 3.4017715 1.7233095 6.0837083 0.19197802 5.4346952 -6.9297495 -2.149491 -5.244067 -3.6164284 0.84259194 5.4298983 1.5597053	L-mannarate(2-) is a mannarate(2-) that is the dianion obtained by the deprotonation of the carboxy groups of L-mannaric acid. It is a conjugate base of a L-mannarate(1-). It is an enantiomer of a D-mannarate(2-).
9855795	4.0519037 2.2999568 -2.3632288 -2.494098 -3.139831 -1.3087721 -3.9693313 -0.66946006 0.37085548 6.4824395 3.0262446 -1.3613641 -0.44583768 7.569855 2.084884 1.2610312 7.3936086 -2.4158041 -2.6575503 3.923427 -3.5258417 -6.0679746 -7.6192594 -0.83566344 -4.4151936 0.09872438 0.28604507 8.729722 0.3557072 -3.027136 0.6272235 1.4754303 -1.7300237 1.9062744 6.0608835 -0.8237825 -0.76324934 3.3687427 -2.834008 -0.11826819 -2.9062223 2.8256938 8.432146 0.26459715 1.176604 -2.5171573 1.656581 -2.8130686 -1.8992051 2.8930156 4.32345 -3.705423 3.6069853 -0.9343375 2.4877832 4.6993113 -0.020643365 4.481556 -1.0183942 0.6939157 4.2059875 -2.4443731 -2.3628893 6.8745475 -2.2547057 0.21909219 0.30159366 1.0572715 1.5355217 -0.7544388 -1.5237325 2.2938247 -3.8494608 -1.3669851 2.6993144 -3.6206474 -2.4206579 4.7991133 3.5122786 2.4941807 -4.0571465 -0.41176635 0.4238193 5.006409 2.7670763 -4.342985 2.9222226 -4.0801454 8.570911 -2.6288457 1.1608765 0.5430144 -1.8883092 3.1397214 -2.6282256 2.8704898 -1.1402026 -0.57996273 -2.344016 -1.0945079 1.9691101 -6.8943186 -5.2306237 -0.46541935 2.7748122 1.9351258 -5.5610876 -5.611036 -2.6730728 5.1023355 -4.293937 1.3464844 1.201639 1.2684306 2.925141 -4.5421896 0.07066988 -0.7454886 3.99697 4.2295628 0.80232906 2.1839287 -0.28290164 -1.0686489 4.9022818 -6.9967947 5.467283 2.0259502 -2.4885118 5.6304736 3.0721073 1.5449454 -8.252051 3.077689 6.1231875 1.9968393 1.999518 2.42754 6.323086 4.9892898 -3.8649178 -0.21228161 -0.40187177 4.0523953 -0.25837126 -5.1467457 -2.6271782 2.9717104 -4.165869 1.0845451 -3.9688947 -1.266452 -3.6593308 2.3774593 3.5185695 -2.65534 2.6899483 3.8548646 3.5511398 -2.5821686 -3.8378541 1.2313442 -3.9897385 -2.81257 -6.295659 -1.2568313 2.8418846 1.5952427 -3.4086432 -1.0610462 -0.3394096 1.6127859 0.52236646 1.9950143 -1.4436115 -2.2093585 -0.73666984 4.9902635 -0.25632256 1.9557388 0.16404992 3.920319 -3.0217586 -1.0632966 3.644154 -1.3634567 -4.787463 1.4752107 0.57620245 1.6015439 5.1737447 3.7912667 3.3383875 -3.328787 0.7218549 0.036867857 3.764315 -0.27211228 1.4147332 2.5167983 2.1478732 -1.2141031 3.7300267 4.4699473 1.0729923 2.5268934 2.0474963 -0.57551646 1.0138103 4.1982183 0.066789195 0.059077233 -2.5118911 -2.5586848 2.0196793 1.7445363 0.26752385 -3.3248775 -0.8334016 0.46733457 3.431249 -0.37911737 -1.9677249 0.39427096 -1.4635327 -3.1738822 -1.2066835 1.6650633 -0.3538679 2.880905 -0.962638 -0.91297686 3.9092803 -4.0522804 2.442943 2.9131358 0.9637194 0.08441503 -0.117816985 -5.363802 -2.1098745 -0.19118494 -1.8958914 0.2715061 -4.242722 -1.0495601 0.64150333 3.062855 -1.1796255 -3.4980955 0.86309516 1.6848068 -0.09215743 1.0985785 0.37988186 3.7085085 4.255112 -2.9744148 2.0300045 0.26818728 -5.572088 1.063479 -4.5690684 -2.2330136 -5.740111 -2.164083 0.88848245 -0.87555665 3.251655 -0.48537347 -2.4824135 -0.089806646 -1.7161545 4.3594995 2.3182764 -4.533205 -1.6376333 -0.92197263 -2.1349833 -4.1244683 -7.7876554 -1.3609717 -1.153077 1.1983206 -0.8090342 -5.980972 -5.87031 -0.8633443 4.4355626 2.2210653 1.4770368 -1.5183634 6.614248 1.9363372 -2.8632827 -7.2569103 1.6681465 -1.3875973 -0.75050133 3.8319771	(+)-valencene is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aS,5R- diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin.
84843	-1.274142 2.6892724 -2.0017624 -1.4309112 0.18883193 -6.6040735 -4.159255 3.7117994 0.8389572 1.5377429 6.177667 -6.8024764 -1.0945935 9.35259 4.946279 -3.61046 2.699892 -1.0976915 -10.143049 4.564692 -5.0118437 -4.073022 -0.36986998 -3.9788053 0.61249006 -1.1685088 -1.1610327 5.7264214 -4.319703 -2.7006917 -1.5868018 -0.2899593 2.624208 4.510924 0.3158926 4.5362325 -0.14808455 4.1038013 -0.40739515 -1.4598049 -0.31779635 2.3034928 1.5463494 -3.6519954 -0.38275766 -1.3914685 6.445385 -2.9701834 0.51896214 5.7882376 4.0637283 0.6158979 3.797666 4.1299076 -1.4070171 1.4110218 -4.9375725 -3.2735775 -2.7146814 -0.871755 -0.71192765 -0.6965559 -1.9264288 -0.15752757 -3.4057536 1.1252222 0.7007849 1.8156534 1.1373742 1.7687875 2.5886397 -1.090711 0.07082906 0.23627797 -2.4626713 -3.248935 -6.1486325 8.192616 6.415316 6.557477 2.0897408 -3.8703802 1.2928417 0.75447845 -0.36988398 -0.75704324 -1.6729567 0.30802956 6.1996965 -2.622401 -1.4566213 -3.9967003 -2.0638332 1.0368977 1.4735509 0.34414136 3.6574967 -0.52720594 -3.217193 1.6111798 -4.476083 -3.9336696 -5.7088385 0.1926501 2.8250208 1.2136039 -0.41066492 -5.123325 2.6282094 0.58611554 -6.4645357 -0.6661571 -0.9230088 -1.6640697 4.7526417 -1.8923753 1.9566597 0.7023117 0.56560695 6.937113 4.2867246 0.31436127 -4.8143034 -5.020521 6.0829396 -5.4207625 5.584853 2.2979033 -1.8494018 2.2265544 3.3115423 0.28698987 -4.257481 2.330368 5.941727 2.9676535 1.3611212 -3.1314466 1.6539146 6.169994 -3.5161834 -1.4988841 -1.8651395 2.67059 9.699144 -3.6230125 -1.8870498 2.3228793 -3.629021 -0.6247411 6.4619193 -3.4701316 -6.4370213 -0.22906117 -1.5310693 1.2101288 3.6359494 0.36771345 1.1419809 -4.635118 -0.90211236 0.19097418 -4.1415963 -1.040963 5.5635824 -2.4524891 6.64846 3.1502445 -3.609562 -2.6500373 2.32584 2.1157386 5.293026 -1.7834015 0.6355842 -0.9287986 5.51472 2.5625277 -2.0416923 1.2411048 2.7371223 2.441853 -5.213737 -0.8061362 2.1845124 1.2561005 -3.9978824 2.472414 0.2133784 0.4305417 5.362171 0.21747932 1.0377023 1.0384849 -3.433664 -3.1758769 2.95304 -0.4377787 -2.410569 -1.6505015 -1.3542691 -7.055346 2.5721157 3.4219434 0.016029805 2.1495016 -1.4792732 -1.4430656 3.9588566 3.444874 -3.1554942 3.6136339 -0.2472921 1.4334913 3.1729317 1.4920609 -0.83662564 2.3308609 -2.430527 -2.9085596 -0.7592882 -5.4476414 -6.4974575 -1.9971273 -3.7832127 -2.2754376 5.401259 0.016878515 2.3503208 -2.8239403 2.7128239 9.294182 2.6008592 -1.4165194 -3.425658 -1.1629596 0.78483194 1.5595088 -2.3492365 -1.7431394 1.5046633 -4.711255 -3.234052 0.010593317 -0.7199491 -1.1437343 5.0022182 -0.9601866 -4.4874153 0.13654621 0.16136481 4.755532 4.0349746 -0.62850374 -4.397213 -0.30511498 2.1245265 -3.1306512 0.8370388 -5.6310086 0.49994266 -2.567458 -1.8069955 4.396083 -5.4833083 -1.7307152 -1.797344 0.47060117 -0.8165788 4.6036177 2.6029215 -3.0987747 -0.3594009 7.6343217 9.114568 -2.1987674 2.707682 2.559425 2.6199608 -1.9077204 -7.134041 -5.331064 -3.9458902 6.6570177 5.313297 -4.1146894 3.2055204 -0.3206001 7.1472015 1.9994645 2.6054971 -0.9527323 7.000862 -3.1223168 0.96424115 -3.3791869 -0.22665879 -0.47496045 1.7443138 2.9492214	4-methylumbelliferone sulfate is a member of the class of coumarins that is umbelliferone sulfate which carries a methyl group at position 4. It is a metabolite of 4-methylumbelliferone. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of coumarins. It derives from an umbelliferone sulfate and a 4-methylumbelliferone. It is a conjugate acid of a 4-methylumbelliferone sulfate(1-).
667476	-1.3180686 4.123014 -2.5443223 -3.3787837 0.021000028 -9.366241 -6.4025974 1.7989708 -6.0105467 3.779324 7.5078692 -6.2448416 4.459887 6.129501 4.479466 -1.4566166 3.132365 1.4156148 -8.003132 4.064375 -2.2057724 -2.1110559 0.33994544 -7.933334 0.7179186 -2.2784903 0.8562106 9.170629 -3.3043752 -3.2531216 -2.0399702 -2.6899257 1.849792 2.783704 1.5233779 2.915167 3.1543026 1.3079094 1.4848936 -0.15933362 -0.4712849 3.0344558 0.9305511 -3.9842963 -0.9389075 -4.178413 5.6599455 -3.6825316 -1.1290569 3.4776444 7.941884 0.45779908 2.2586815 2.3823326 -2.1200542 -0.9114853 -6.497434 -5.6011515 -2.9398804 0.10011028 -1.3517219 -1.2886567 -1.5699067 2.2114298 -0.95695615 2.2795322 0.084606834 -0.14968084 0.5233774 2.2815156 1.8898258 3.2422936 -2.2673366 1.7786124 -2.552817 -3.3726282 -8.502413 6.1920304 5.466509 5.7399416 1.3007853 -2.9802585 0.17335819 1.2421088 -1.2400808 -3.2221575 0.672523 -3.722109 8.225435 -1.829712 -0.97921205 -5.3082705 1.1037309 2.5835702 -0.13962528 -0.48354816 1.1559116 -0.9531542 -7.0440745 -0.9792119 -0.0191136 -5.242299 -6.6841245 -3.2946358 4.217476 2.2932618 -0.9799378 -5.6676855 0.97530884 1.3377377 -1.1674502 -3.5413573 -5.4936476 -3.0910122 4.9959373 -3.9269779 3.8383167 1.7264025 0.723139 5.537298 0.002974078 -1.8633275 -0.65690684 -1.9084227 6.982001 -6.3287554 4.4835725 5.950698 -0.15546548 2.1634693 4.036137 0.6116605 -7.330665 1.5264285 4.3033 1.728677 -3.352273 -3.3866947 2.272958 4.5528846 -1.163727 0.2783289 -0.42698255 3.6375089 8.7301235 -8.684774 -0.29450893 1.63168 -6.12841 1.4488572 4.9690385 -3.6847174 -10.974013 3.800821 0.0860848 -0.25750393 1.7144905 1.5473776 1.7026614 -7.7760906 -2.6915164 0.6863642 0.19612171 -3.0326111 5.5336604 -2.3980534 9.439911 5.429705 -4.300941 -4.47541 -1.471885 1.0442549 5.1637506 1.8014238 0.79913604 -2.4631722 4.3157845 0.7500782 -3.7465217 0.37294567 7.241745 -0.29201815 -7.102123 -3.238636 3.4518402 -0.8436673 -8.638376 0.7851105 -1.4433761 2.6342394 6.4864445 -0.8401887 -0.03500226 -1.9949826 -5.1562395 -0.42708078 7.440213 -1.4440751 0.36423814 0.4047827 0.86885077 -7.929962 1.0436295 2.9268816 0.69440794 -0.78823996 2.261019 -2.5540721 7.314251 2.6285343 -1.1754702 5.7846384 2.849273 -1.5197703 4.3237433 1.8553445 -1.5467596 0.65328526 0.42085937 -2.804995 2.3429487 -4.8770065 -6.1583676 -2.0244112 -7.391899 2.9543025 4.4767857 -1.3575902 -0.3779128 -0.42779347 2.5721803 7.9264283 1.8141682 -3.181096 -1.2421548 0.9315261 -4.7321653 -0.6611309 -0.531263 -3.6635003 -0.67168283 -1.6475854 -1.6935155 -0.75213856 -2.723658 -2.7281537 1.4870692 0.3320015 -4.626175 3.5703185 1.7408874 6.8835764 1.0870376 -0.35394964 -3.4119682 0.01632304 2.4428563 -2.994129 -0.10475176 -5.0745206 -1.5444721 -3.2086072 -6.2570586 0.66998243 -6.9572916 -0.34590644 -0.4871813 2.158043 1.3028393 3.666468 0.37318552 -3.0941606 0.821793 7.416481 5.0744786 -4.3534184 2.9692123 6.5735664 0.28693697 -0.08338937 -8.675749 -3.0467043 -4.437729 5.8835363 1.4586067 -1.6579163 3.8389175 -0.29076374 4.0256586 1.2111342 2.7879686 3.440167 3.7540717 -1.3680772 0.5658335 -3.5178561 2.695321 -0.56722236 1.7354466 4.705154	Dienestrol is an olefinic compound that is hexa-2,4-diene substituted by 4-hydroxyphenyl groups at positions 3 and 4 respectively. It has a role as a xenoestrogen. It is a member of phenols and an olefinic compound.
91846273	-4.082285 8.163263 4.3128433 -0.7636991 0.48485354 -24.10343 3.0062501 -1.3591614 14.638874 5.3996816 -0.9231515 -6.0234466 -12.200285 8.756712 6.323224 -2.509598 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304018 -5.5901084 -10.70518 2.9260437 2.7623277 7.3913894 2.3439796 -7.5101843 3.1977031 -2.2033753 3.4969225 10.744496 20.903564 0.062006533 -6.4652815 12.074795 2.6240878 0.23919415 -13.397595 4.866287 -2.452986 1.0451944 -3.608853 -0.3370241 -1.2307554 8.393178 -0.94498104 25.743153 8.52845 -3.805977 12.496152 1.0733016 18.880365 0.69829166 -5.14397 12.360324 -4.4577813 -2.263814 5.492502 -8.74882 1.532473 6.642248 -7.7194777 0.08006227 5.5310373 5.665428 -1.2737443 -9.572796 0.9372861 5.4588175 -13.257963 5.2411046 0.16478515 -8.437256 -20.86592 13.3814335 -0.5545159 3.0898488 -12.092164 -8.626252 -6.65674 3.8599687 6.7285895 -3.0060112 10.878834 2.4383726 9.429405 -4.029634 -1.9613471 -0.32490456 -0.6925771 4.315266 -2.384295 -5.3922057 10.256592 3.9656649 0.7298682 -4.8609824 11.875864 -1.7351128 -16.51478 -0.48805988 12.003119 5.12654 -1.9021237 1.8946207 1.7145025 5.8472047 -9.546376 7.606929 4.8524895 -2.53946 17.531158 -12.105053 -4.5686545 6.762232 12.364366 9.582102 10.984678 4.100371 -13.258138 -4.715638 7.859737 -23.40762 19.976978 9.593918 -15.741707 9.862034 -0.2786035 5.4093857 -15.581991 20.227377 25.693573 5.2896395 6.0373797 -4.449083 19.030931 16.914507 -9.890275 -0.34179822 4.348267 5.0210433 25.962128 -8.456984 -9.700876 19.354746 -15.776575 2.3042498 10.404735 4.9971232 -11.871935 5.2699647 0.0022072345 6.0942802 22.427917 11.383111 23.645145 -6.0285125 -22.11238 1.8272747 -10.332723 -0.6601865 6.8128834 -3.0108464 33.591618 9.679065 -13.5739975 -0.47701597 10.014899 14.312222 9.46001 -1.9652605 -4.0343785 0.687792 15.077981 15.443544 -3.7902572 -2.2232363 -13.323674 2.4513218 -12.1804285 0.18988469 0.8134067 -5.0661674 3.2420397 -9.473843 4.2081285 -1.1483358 8.138585 6.5573087 3.3300998 8.088462 1.5212328 8.410179 2.3038886 1.3093193 2.7759278 2.7063074 1.3729844 -1.6827155 6.6733646 16.413021 6.0949397 -0.8205464 -2.7360282 1.0356519 -0.16352385 9.397953 2.6766684 -3.0443761 -9.132295 -4.61398 -6.4605145 10.181457 -2.1823428 0.6434514 5.343805 -7.3780084 -2.6423872 -1.3240211 -0.7370985 11.628705 -4.955344 -11.809411 -11.588409 3.698904 5.563537 5.5592947 0.24041884 3.0155654 3.2119539 2.2214334 -3.4039211 1.4280181 12.574446 -1.1062231 -16.728758 -7.683119 -4.422964 -1.538351 -1.4862742 -2.676345 10.286441 3.217907 2.3554401 -8.365422 -3.1901047 -3.4748104 4.5452437 4.1329746 -8.202233 7.8581076 8.024248 10.222731 0.371957 -17.40517 -7.574954 5.34372 -9.22129 -7.083267 2.5432773 -1.3672327 2.1023629 -4.260202 8.572321 6.547569 12.396719 -2.1797633 1.3537796 -0.11900809 1.3913435 1.2485518 18.026775 16.547596 -2.1063726 -7.9272633 8.640378 8.073144 -0.20254552 -3.4939194 3.2087128 0.8800113 11.631991 -10.799934 -7.4119143 -5.171429 14.965667 4.538405 5.6419735 -7.677575 21.028732 -2.4258215 4.469299 -18.41702 -2.8933997 -4.800422 9.729096 4.5285645	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-alpha-L-Fucp is an aminotrisaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-beta-D-glucopyranosyl and alpha-L-fucopyranosyl residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
126456437	3.489905 19.150043 10.264355 -15.7694845 4.7917447 -33.596493 -4.8862057 9.927059 2.194373 12.104532 11.723765 -21.225225 -8.500938 4.2233596 4.4467688 -11.51383 4.679798 2.650879 -48.766514 12.512093 -16.84329 -23.809258 -12.409958 -31.769505 -17.968685 19.278357 4.6277084 24.224564 -9.783769 -16.998802 5.4702487 -11.797825 1.2664533 21.916874 37.140705 11.911453 -15.391846 38.482292 -2.7795413 13.55724 -17.153461 -16.577736 -4.3494782 -1.9376794 -22.52302 1.3140891 -6.4644856 15.167611 -3.3201349 37.95366 22.204124 5.3471494 24.449444 11.214889 26.896152 -14.227147 -2.19589 10.052721 -2.3923194 -9.997814 0.8744028 -30.85977 2.618125 31.601694 6.254178 -0.18761551 3.305225 1.8145533 5.081507 -16.648172 0.97070503 1.6283492 -18.875675 16.95682 -3.6691167 -5.054898 -21.854425 26.501228 1.0553311 5.8451858 -23.48697 -10.816885 -3.1135416 18.706392 9.944396 -2.78359 17.068737 8.373552 33.286568 -17.83863 5.1173058 10.952099 11.870723 -1.6336765 0.2097426 -8.948113 11.234496 5.0397496 9.944158 11.59724 21.914848 8.861188 -26.09901 -1.7274013 -4.7457585 16.48979 2.3996787 6.957055 10.5524025 22.062239 -18.503792 18.191528 -11.170273 -7.8530655 19.964228 -13.139744 -12.68737 14.650325 25.46483 29.526747 36.774117 11.802578 -25.668114 -3.9113894 17.02493 -55.55583 32.53945 32.08671 -14.893788 22.876064 22.41664 -10.482392 -19.970804 25.920437 39.833374 -1.371826 15.818249 0.39512137 42.66583 14.934377 -23.431293 3.1232114 8.595393 14.715223 48.089565 -38.79936 -20.1022 40.4274 -33.147854 4.525637 17.251453 3.5072565 -24.69582 10.80385 -11.692988 15.118138 31.02715 32.797596 52.68207 -7.258695 -41.19011 7.670794 -19.700283 -15.730431 24.129309 0.932422 44.783142 26.814743 -19.926783 14.563973 16.23306 31.419573 5.936945 -2.7731347 -9.155264 0.8445004 41.957554 23.601234 -28.288103 -27.661787 -11.602399 7.035751 -21.595692 3.0030968 16.803898 5.1319504 0.89686584 -11.005149 14.998873 16.845644 11.940599 32.156487 -3.8127427 5.7525854 1.0879515 13.842796 4.2822084 14.538885 14.103225 5.882606 -9.188983 -2.2227414 13.569629 21.226112 11.296108 -17.388693 -3.3342366 -0.20998639 0.60952497 9.597944 -5.8209224 -3.9354358 1.4772234 -24.955946 -5.791483 7.3871274 -14.482454 -3.9581008 22.986559 -16.819675 -10.279056 10.949124 -9.349151 20.350342 -40.53892 -6.625277 -23.58115 2.3898814 -6.548288 21.150732 1.1866118 6.1386504 -5.7137284 -6.623759 -0.7379582 0.47897306 36.252163 -0.44828305 -26.742138 -7.2288766 -7.4412684 -10.185321 6.361003 -8.181883 17.90488 12.849301 4.4584565 -14.622271 -11.084353 16.30655 16.31689 2.1537664 -9.6562605 12.205534 13.355737 2.429943 13.788825 -32.10328 -23.64369 -4.543194 -4.797086 -18.961412 0.90545475 -9.634608 13.73604 -5.7942467 12.950983 -6.6008472 27.476 -9.016092 -10.002307 -6.849266 1.3652822 4.904903 19.67632 42.346172 -8.784332 -14.579899 24.446754 -1.532184 -8.894775 -3.9856555 -4.4631686 -3.2576756 30.989788 -0.029399723 -5.385105 -7.655138 28.754082 17.927168 20.164547 -0.83867186 32.951332 -2.3174114 13.557684 -28.346476 8.316403 -4.6025085 17.493011 13.111761	Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/26:1(17Z)) is an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl. It has a role as a human blood serum metabolite.
439302	-1.5560659 14.607274 -15.555568 -4.9610596 -2.6115887 -18.454239 -8.442951 3.1103084 -10.568633 8.100067 0.7978976 -23.784357 -1.3683068 -0.2854696 -9.204507 -6.539926 2.9733288 3.0590472 -18.480522 7.542193 -15.880941 -11.777332 -10.7834425 -17.187689 -9.967059 11.025028 6.0718136 15.623854 -9.718252 -14.062002 -0.8468747 -6.8400884 2.1062632 20.315044 13.5870495 3.417545 -11.514133 0.18126938 -4.4654174 10.494461 -3.7991993 1.0462925 -1.4905674 -0.8383387 -21.611603 -6.901448 2.440605 7.8716836 0.74130076 12.048273 6.634403 1.7688326 4.289049 9.667018 1.1124179 1.3094634 5.9394617 -1.5850492 -7.4259224 -7.4466863 -0.46012384 -3.624172 7.2326694 13.697104 -12.571287 1.7829771 14.64938 17.537334 -1.314227 -2.185604 1.082915 18.425919 -21.303549 -11.672177 1.2697672 -13.445677 -18.115479 14.554498 15.609761 20.540625 -4.6832414 -16.704004 -4.9380956 24.146341 9.93641 -4.81004 7.355004 2.8901298 24.868752 -11.800452 -4.2238593 -4.7923045 -5.412474 9.955439 -13.683597 14.04359 0.03164874 -2.443666 -10.703486 0.2759105 3.682517 -12.311964 -22.385517 -6.1701593 20.28973 -3.360854 -3.3934925 -8.377811 -5.581486 25.620577 -13.064994 -12.742326 -18.273266 -0.20211405 18.10139 -9.265123 12.633028 5.3652735 7.8535037 20.501791 8.119808 -4.9363155 -19.658342 -3.7696326 18.40682 -26.537062 34.31025 16.763214 2.9169745 18.298676 26.515837 -9.287211 -21.405157 19.55585 27.193558 -0.9291951 7.4713264 1.567597 23.226906 13.678895 -5.6405168 -11.876924 2.028803 18.962315 24.311546 -12.407743 -9.647305 20.30585 -19.311922 -0.9304041 5.5548778 -0.96646297 -24.021255 1.1182305 -2.268267 -8.856013 25.160599 8.484036 16.08196 -20.277048 -18.474142 1.7682838 -26.118721 -12.091049 4.5764823 -16.25413 31.43416 16.475878 -13.460976 -12.601605 -13.384846 12.906297 15.446831 -2.257695 0.5272491 -13.921422 13.715098 27.862543 -18.551527 -9.574518 8.099126 -0.2119308 -13.8754635 -5.3692346 17.052734 -5.888945 -3.7606382 8.807827 13.352861 7.3925395 25.932674 15.602149 10.032214 -8.969793 -13.35349 6.6102266 11.205004 9.766786 2.425058 -0.9336526 -3.2907054 -19.085447 9.678869 18.382645 0.8008758 1.7826028 9.416564 -0.7563254 3.8828337 10.86837 11.61705 4.1613593 6.8542004 -3.76398 17.399374 11.20445 -6.529084 -6.612711 -5.0873966 -1.218669 13.713626 -15.97062 -13.155664 -1.7906291 -26.846436 -7.2489367 -1.5919898 -6.7555704 -16.491081 3.5367775 -1.1319724 6.260155 -7.2519283 -5.956373 5.5677433 8.316253 13.214523 -0.9560756 4.818095 -3.1263242 6.433524 -6.648023 -8.312152 2.5751479 -4.372516 -13.636342 4.3536077 1.290447 -5.2313814 5.413027 27.628668 10.128088 -10.384233 11.14589 -9.780698 13.382601 18.822287 -14.550276 0.54182976 -11.322143 -3.9098809 -16.748417 -17.839983 3.796894 -6.5346904 -0.3895347 4.201459 9.598459 18.37121 2.722237 -6.5855865 -3.3649478 0.007384738 13.667193 15.757462 -12.305005 2.4502738 1.9960195 -8.318045 -13.485702 -23.123007 -8.940038 -7.38231 6.289329 17.289234 -12.4417925 -3.1601164 3.8534045 17.713411 -5.1779532 13.458721 -12.904145 21.547956 -5.030093 -2.829824 -21.019245 11.477413 -3.011499 2.8672454 10.840352	Oxytocin is a cyclic nonapeptide hormone with amino acid sequence CYIQNCPLG that also acts as a neurotransmitter in the brain; the principal uterine-contracting and milk-ejecting hormone of the posterior pituitary. Together with the neuropeptide vasopressin, it is believed to influence social cognition and behaviour. It has a role as an oxytocic and a vasodilator agent. It is a peptide hormone and a heterodetic cyclic peptide.
70679224	2.6115963 11.644788 5.0914907 -16.193626 3.3886201 -21.14885 -4.3325276 10.985517 -5.6405373 6.728983 9.762404 -22.356432 -3.8825972 -2.2078583 -2.375787 -7.9451027 -4.2620397 4.4437385 -28.997725 4.162887 -17.239653 -15.390586 -5.5269036 -28.921875 -10.271611 17.224642 3.757848 18.051794 -10.860925 -13.609254 4.590022 -10.723838 -1.8691927 16.172224 21.119602 12.981946 -13.2588005 29.866667 -7.1265483 15.538376 -10.229123 -17.618341 -3.2198763 -3.5820882 -21.580786 -1.0145304 -5.540814 10.658931 -1.6959157 24.32329 17.092596 6.956485 14.554112 10.5020895 16.990622 -13.000154 4.8030176 3.3733506 -0.08776365 -7.4550786 -3.7001584 -26.679756 7.1629477 27.170242 8.41948 1.1694208 2.3639193 -0.27331668 2.0447445 -6.9645963 -0.67387664 1.2619956 -13.609507 13.412805 -5.875424 -1.4960387 -9.235139 15.202756 1.9701539 6.062765 -18.910803 -6.873936 -0.7848447 14.916192 7.95079 -5.059748 13.510267 8.551074 29.029099 -11.618335 3.5951385 9.186824 9.138171 -2.0501416 2.741737 -0.89322484 4.138962 2.7877545 6.958068 15.804183 15.296763 10.244162 -15.562605 -3.6621091 -10.190617 9.144947 -0.4888541 8.8334875 6.650161 18.931265 -13.266904 9.817231 -14.15276 -3.6883616 10.263564 -8.251763 -5.570515 10.9123955 16.73598 23.366493 25.935743 11.583329 -21.92445 -1.3644198 8.664368 -35.280724 20.655035 26.990393 -4.4138427 13.140417 24.342297 -10.049807 -13.571279 14.717291 22.493416 -5.2239914 9.13123 3.8607376 33.96168 0.9167732 -18.45477 1.1263827 3.5347016 12.8011265 31.80064 -33.70479 -12.931925 26.315882 -21.23824 3.1015794 10.441848 0.17551127 -18.127977 9.759894 -9.350603 8.921768 19.006731 24.384653 35.269463 -2.9170814 -25.02137 4.4875746 -14.266839 -17.057537 16.781784 2.727093 25.779617 18.290016 -11.276308 13.941446 8.573784 24.521282 0.24372405 -1.6227295 -7.638558 -2.732387 33.404396 18.955076 -29.306223 -31.952099 -1.6753736 3.0262084 -14.463435 4.894012 15.726923 7.859891 -1.3323357 -1.9699049 14.026768 20.076124 8.806135 27.369009 -6.0737286 -1.045054 -0.22865394 6.2153172 1.5597106 15.006841 10.737645 2.5633326 -12.017718 -1.0838946 9.788156 12.545744 6.867758 -16.727022 0.03696139 1.5826079 1.7284926 4.2916455 -3.2095335 -4.7775855 4.812953 -17.778841 -4.207419 4.3048577 -16.244982 -0.93941534 19.302046 -11.367335 -7.9894404 9.342049 -8.478613 12.40906 -37.269424 -0.6077225 -14.679996 2.8235614 -13.367064 20.031069 -0.21918465 5.446529 -11.353538 -7.124464 3.1922734 -1.9381477 25.545216 1.7720729 -14.251881 -0.31722918 -4.1269093 -6.9486284 7.217473 -6.4227214 14.573788 9.28964 3.1485872 -9.566399 -9.544393 13.764946 13.651268 0.7156549 -4.2841206 10.514576 4.4086056 -2.7330768 11.536739 -20.724453 -15.639247 -3.1609552 1.0045862 -13.350799 -0.23985529 -7.765161 11.735161 -1.0515995 6.074726 -9.647548 20.055777 -8.616571 -8.355771 -8.666389 -1.4592601 4.1411085 12.223921 27.707863 -8.019924 -10.718296 16.518557 -5.3604136 -10.212404 -3.403615 -5.147504 -2.5314445 24.98785 4.0189238 -2.2532103 -0.9093035 18.867786 12.998524 18.337122 3.0353656 21.526844 -5.2836003 6.1182404 -23.1094 8.181323 -2.2738395 12.663996 12.145635	N-(2-hydroxyheptacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
86583459	1.4312857 3.9117663 2.1547632 -8.656399 -3.078294 -8.700163 -1.8300194 2.66203 -5.0742135 2.3133113 9.137755 -7.1641755 2.8827322 -4.8502297 -1.9940932 -5.3764944 -2.0994246 -1.1995018 -7.2555833 3.4711123 -7.915363 -6.23339 -3.333411 -7.621154 -4.0809836 2.4882543 6.3679047 5.3330703 -3.2446833 -6.5541325 -0.21270722 -5.5254297 -1.3073648 6.662784 5.979849 4.2364125 0.020042175 3.4547281 1.472683 8.613782 -2.62741 -2.5124342 -2.908453 -2.1798482 -5.7939324 1.0010521 0.78148586 0.76745915 -3.8878634 5.058626 8.32479 2.3475163 0.312339 3.6507735 3.4484951 -0.011623077 4.268901 1.3666098 -1.3012421 -2.0102367 0.28434086 -1.7185384 4.3386726 2.9623287 -4.878453 4.1319423 5.4263687 2.5355597 1.8470289 -1.2053267 2.2264812 6.26803 -8.639677 -1.7601672 -5.2383275 -1.0235617 -6.8862424 -0.16681924 1.7710689 9.148859 -6.7059636 -4.457242 -3.9566002 6.2107472 4.991975 -4.802657 -2.1788797 3.9278717 3.7367113 1.4045599 -2.2056692 0.6018521 -1.6009159 4.8188457 -3.5569794 2.3589041 1.0543375 -0.93748593 -4.8885345 1.347245 4.431463 -0.43498632 -3.70268 -2.8632147 -0.42117995 -2.8844318 -2.3815145 -2.8626227 -1.3933336 4.4656515 -3.865355 -5.319236 -6.6183677 0.7368264 4.750084 -1.409413 1.8055007 4.8632274 2.096941 4.7621503 4.2329535 -2.8150349 -2.0875225 -1.6224774 2.3577564 -7.2993174 9.236847 8.669226 -0.9813776 1.4848666 7.8845577 -1.8347715 -7.060281 4.9966435 3.5315928 -1.4996232 -1.3330817 -1.4888573 10.902443 0.70716757 -0.25507057 -3.0595832 1.3561879 5.5898485 6.322588 -9.783613 -1.3836449 5.1074634 -3.0182695 -1.1052223 -0.5726723 1.0773549 -4.9220805 1.1434402 1.805146 -1.7789594 3.9070718 2.6873908 4.5474873 -3.507308 -6.9166646 1.3896006 -0.21782136 -6.369815 2.8883734 -6.3513885 7.2649403 4.629298 -5.310475 0.69060534 -3.46306 6.786746 1.3442199 0.67418337 0.10137604 -3.1560082 7.460935 6.1201344 -6.1304545 -10.291963 6.190196 -1.2203795 -4.789293 3.0964568 3.0287423 0.41964132 -4.4334545 1.7510313 1.7769283 4.9897795 6.593094 7.4668326 2.3839347 -3.704269 -2.7352176 1.7639258 4.973028 2.0054173 3.2146747 -0.16506915 -4.4451075 -0.95791066 1.7009811 4.568306 -2.534239 -2.5401134 4.4982796 1.9887174 4.005866 2.7135978 0.45505387 -0.030158177 0.91200036 -0.74890566 3.1529324 2.5401793 -4.7912045 -1.3590331 2.0549517 2.2858217 1.7447827 4.2956276 -4.9791827 2.067058 -7.143383 2.4641163 -1.4781349 0.56737125 -6.014967 5.483332 -1.1582737 4.9312577 -6.554074 -3.690215 3.8194335 0.22040637 3.869986 -2.4164553 -0.7582892 0.17629433 3.2476707 2.9955025 -0.2352101 -2.4560537 1.7102103 -2.4678385 -2.8753328 1.5625346 -4.285815 3.2771823 6.2089214 2.6008353 -0.57364243 4.1793094 -3.177858 0.4902653 5.510097 -3.6133196 3.7098398 -1.2995803 1.8545208 -4.6889424 -0.98917186 -0.35780746 0.67377704 3.9555535 4.6481066 4.3644185 6.5200524 -3.2804046 -2.4570055 -0.70499927 2.457968 4.214965 4.1545415 -2.2330348 1.1725737 1.9448429 -2.2949035 -1.232558 -5.1736817 1.7941732 -2.3492987 1.2330693 4.9833865 1.0993278 -0.2718033 1.7868879 3.02223 -1.5448565 8.988917 -0.18756546 2.517277 -4.491689 -2.1500113 -6.0639696 -0.7075508 0.7140474 4.0309587 2.9183292	Dapdiamide A zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide A; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide A.
3034164	-1.5631905 5.588073 0.2408275 -3.2277222 -3.1546824 -7.6767464 -2.533385 1.4909209 -1.4501724 0.48927534 3.2235284 -6.291378 -2.0206692 1.2858301 -0.9865405 0.11451417 -1.1929111 -1.6425288 -9.381294 3.967107 -5.3059363 -5.2920747 -1.5804073 -4.154445 -2.0898545 2.593794 1.1694499 2.106835 -1.4237003 -5.642588 1.3132455 -3.233947 -0.543042 4.0310664 4.1174126 3.2382255 -2.3079526 3.5866463 -1.9791871 3.2786312 -3.4804373 -0.2625004 -1.6558942 -1.7841085 -3.3891478 1.3708372 -0.59376234 3.2758946 -2.3687153 4.989058 3.6885486 1.6144614 0.75699675 1.5331987 2.728863 0.83017194 2.210791 2.9012818 -1.1589305 -2.743754 -0.37352926 -5.1075416 4.924105 5.027811 -2.5865216 0.81791234 3.8946152 1.2406971 -2.4095051 1.0780118 1.564475 4.4309382 -3.455961 -0.17377816 -3.1665971 -0.5827969 -2.7421153 1.616429 0.62458754 3.5969088 -3.5859852 -2.9988537 0.025001302 2.6985319 2.5345633 -4.4149194 2.1967764 3.1841226 5.387966 0.5873245 -0.8990337 -3.44976 -0.9602632 1.7672725 1.3898817 3.975182 0.054465786 1.1099468 -3.1003447 0.55897385 3.795774 0.51174694 -3.1468177 -3.6458173 0.7064674 -3.4126592 -3.1794066 4.6789045 -0.9262784 -0.4253121 -1.095047 -3.7814317 -3.128555 -0.81939834 2.7775865 -1.9955356 -1.4260483 2.8745468 2.5700295 3.5400293 1.1568766 2.112313 -5.7952375 0.051682517 0.6778291 -1.5049503 4.266111 6.4286532 -2.896097 0.005370602 3.1168742 3.0610735 -3.70226 2.392764 5.821162 -1.5500646 -1.8421266 -0.51829976 8.424794 -0.42891493 -2.367398 -0.7462718 0.4356162 3.0703275 6.9772515 -6.3147793 -1.4993215 3.1932375 -1.5557947 1.0700043 1.3321948 -0.39754266 -6.4010754 2.0648158 1.7021067 2.0770054 4.8726277 3.6669433 4.2837906 -1.7499536 -3.3575175 -0.30959484 -1.3400164 -2.949116 1.2208183 -0.92341375 7.675881 -0.061031986 -0.7558526 1.905017 -0.58358794 4.5437136 2.3750749 -1.6356623 -2.555809 0.69615215 8.119882 5.9715295 -3.6649802 -6.2567368 -1.035495 -2.1683393 -5.588718 1.7221537 3.107818 0.88411885 0.15810344 -0.6823334 3.9826105 2.5181458 3.431486 3.8655283 1.4566951 -2.0027075 0.632663 2.009893 2.17034 1.7864012 0.02409339 -2.1518219 -1.3377371 1.6723495 2.4057593 1.5338088 2.832272 -0.61881083 -0.4375103 -0.1285083 2.5835474 0.69703215 4.1536727 -0.6129397 -0.67708546 1.9230167 -0.13904741 2.6131887 -2.7999556 0.780166 4.3276653 -1.8046699 -1.5197266 0.6281839 -0.5130484 3.3611522 -5.592308 -0.4855765 -3.3104577 2.4310186 -3.7250376 3.8809686 0.5592675 3.1486635 -2.1133964 0.018112227 2.4108715 -2.6007893 1.8199015 0.33612704 -3.30329 -2.4343603 -0.5205633 -0.34158105 1.2550753 -0.743145 4.6838202 -0.042762294 -2.6760676 -1.5518159 -1.8369921 1.5482656 4.0367594 2.1383848 -0.6480254 4.002489 0.0267272 -0.784288 2.0197616 -2.5971496 -0.53675944 2.6209023 1.1068571 -2.8550844 0.10088802 -0.49786487 0.87393314 1.003061 3.3947642 0.44744575 3.9406946 -3.4172506 1.0759649 -0.64024645 -2.8616168 0.055672646 5.889365 4.316983 -1.1639769 -2.888358 0.16596356 0.03374213 -1.1316738 -0.1563322 1.2336893 1.5607307 6.6646867 -1.6450745 -1.5048474 1.3820039 3.9959657 1.4268177 3.809886 -2.2018378 5.4663124 -6.0037556 -1.7979374 -5.8652816 -2.4269452 0.4432879 3.1901503 2.369943	2-amino-2-deoxy-D-mannonic acid is a mannonic acid derivative in which the hydroxy group at position 2 has been replaced by an amino group. It derives from a D-mannonic acid.
7768	2.4266062 2.7231207 -2.0449932 0.6512815 -2.2869108 1.8560666 -1.7978431 0.38767785 -2.280691 0.7331443 1.2559038 -1.779074 -0.19978969 2.6008382 -2.151965 1.474026 2.9580424 1.5496747 0.19437285 1.1425334 -2.478938 0.9930955 -2.6221824 -0.2868577 -1.4917338 0.66020685 -0.038907662 2.7935784 -0.047153488 0.16923726 0.7404572 0.54232025 1.1389744 1.9682162 3.1124465 -1.0820489 -0.13635975 -1.4472027 -0.3125889 -0.38115278 -1.6926706 0.012925953 1.8493125 -0.3680835 -0.28231207 0.075532824 1.1032004 -1.0535853 -1.9473579 -0.28773177 1.4596986 -0.0430445 -0.59993035 0.22559726 -0.83416146 1.8254147 0.71003115 0.7495297 -1.9416307 0.3883884 1.435526 -0.6486975 -1.0000961 1.2169886 0.40709838 0.95993793 0.2815231 2.959831 0.69647145 -1.4859555 -0.23994645 1.701205 0.24072213 -2.3350234 2.21276 -1.9537182 0.01714775 4.0649295 2.7229939 1.885763 -1.8170104 -2.4629045 -0.59454256 3.4638944 2.1338706 -2.2244058 0.8210693 -1.5931947 6.3604574 -3.1326404 0.6862503 -1.1522684 -1.618295 1.5423129 -2.734455 4.115152 -1.7266446 -1.5263947 -1.5810533 0.48350084 0.07327622 -4.07746 -3.4736462 -1.0839349 2.7973065 0.09042588 -1.8774927 -1.2676556 -1.987025 2.7499032 -1.4800029 -0.64000046 0.9221656 0.81849504 3.0105038 -1.8614727 -0.28111917 -1.2506609 2.5080175 2.4244978 -0.79915607 0.5488961 -3.3008304 -1.8290145 2.9238203 -2.4636765 3.9651058 1.0520029 1.1399751 3.626875 1.7741988 1.1050261 -4.8401346 2.7382138 4.392689 0.6525336 2.932081 0.62896854 1.0508642 3.1601918 0.36392868 -1.066997 0.9600933 4.0639505 -0.13613132 0.39640576 -2.1007774 3.371225 0.35872003 0.40812764 -2.0670662 0.45521066 -2.8470821 -0.5716532 -0.26952705 -2.5296137 2.1980286 -0.12912458 0.8532881 -1.6853937 -0.7540148 0.4685232 -5.45643 -1.5045897 -1.6946343 -2.9018195 2.3904777 1.3554207 0.07481608 -1.7234527 -3.172977 -0.13096137 1.3570724 -1.446563 -0.3698358 -0.52007914 -2.4955688 1.8679026 -0.73348916 1.4578612 1.3424968 0.30807287 -2.0104406 0.79356766 2.7512314 -1.3760928 1.0794029 0.50921834 -0.85127187 0.6212251 2.661801 2.6754305 3.623597 -1.9375137 -2.9865797 0.941484 1.1855204 -0.8496803 -0.78838825 0.62603486 1.9799773 -1.3000838 1.8245236 2.5651376 1.4985498 2.7935846 0.84166235 -0.3828873 -1.0145279 3.070897 1.3880234 -0.39572898 0.18461183 0.6258771 3.5451758 -0.37682468 0.5096363 -3.6956077 -1.9576546 1.3774812 2.886035 -2.3182495 -1.3182973 -2.5149908 -0.68165684 -1.8340328 0.20303348 -2.1044478 -1.4880565 -0.1952507 -3.0540597 -1.5203178 1.8007504 0.27204815 0.5469605 1.4220465 0.2501123 0.6751106 1.6092279 -1.8937241 -1.1663331 -3.767146 -3.3592312 0.8761432 -2.5551598 -0.6460458 2.730834 1.5394073 -0.8479365 0.310379 2.6652644 1.3675743 1.6606531 0.68791544 -1.986789 2.2257228 2.3077562 -3.0914629 0.5352253 -1.9193165 -3.7065566 0.9043644 -2.3241482 1.3022186 -3.9466522 -1.7791681 -0.6615108 -1.0739348 3.163538 2.299778 0.7884539 0.1386158 -1.0655297 2.0898533 2.0450997 -2.6085742 -1.4259528 -1.5941904 -2.233399 -2.9160454 -3.998965 -2.8060064 -2.700008 0.75014645 1.1134901 -3.345864 -1.9803896 -1.6291794 1.9013371 0.94978374 -0.107682854 -0.7887292 1.8788183 0.59401613 -0.16796185 -2.0846937 0.9076198 -1.6200877 -1.6587925 1.7007862	Epsilon-caprolactam is a member of the class of caprolactams that is azepane substituted by an oxo group at position 2. It has a role as a human blood serum metabolite.
165675	1.5105326 1.4626414 -1.2206696 -1.1041477 -2.5320096 -1.895754 -2.0278013 -1.0637738 0.59189266 1.753794 0.2796682 -1.9792128 -1.6883143 5.164743 -0.13535112 1.6034347 2.3957565 -1.5585152 -5.049909 2.799652 -3.853402 -3.3378038 -3.280127 -1.0958655 -3.929397 0.73576534 -0.008964278 6.3947783 0.1886581 -1.7099046 1.9068358 0.05720213 -1.3409526 2.8289573 6.765959 -0.46837652 -1.087177 1.0254551 -2.7570343 -0.6689528 -2.5922992 0.80640554 2.601666 -0.3170534 -1.231205 -2.206603 1.7820086 0.2603733 0.45712185 3.9221778 2.9524932 -1.9593804 2.1229172 -0.64684874 1.6264865 1.4806584 0.51267487 2.730549 -1.2190542 -0.43723923 1.3141416 -3.122224 0.79083955 5.7606406 -1.5935398 -0.92468554 1.5423739 2.3608124 1.1040123 -2.6835456 -2.1855474 3.3701246 -4.1399584 -1.1684592 0.82675016 -2.30319 -2.648671 4.992383 1.7605478 2.5748043 -2.4383056 -0.21044359 0.27896112 3.1839385 1.6206146 -3.785652 2.86548 -2.3488219 6.1173596 -2.6403697 -0.055034786 -1.3599193 -0.85620517 0.30638686 -1.67361 2.917057 -0.5991778 1.4989526 -0.49696228 -1.4089423 1.6566955 -3.182658 -3.2468867 -0.24916923 3.8834453 1.133885 -3.1122327 -1.4893873 -2.3823376 2.9019296 -2.279392 -1.5797123 0.7524803 -0.25617623 3.4011824 -3.1430373 0.42122507 1.6409364 2.9896748 1.9021814 0.37133682 1.0620321 -1.780837 0.3430212 1.9127237 -5.314319 5.243706 2.3380303 -2.4276123 2.3841035 2.414615 0.6791588 -6.0068755 2.4203656 4.1341157 0.1840969 2.1573095 1.9626245 3.4513452 3.1360145 -2.410349 0.09226013 -1.6607085 0.8397921 1.181592 -1.6143407 -2.444023 3.7726104 -3.0073552 0.40648323 -1.3790765 0.14383692 -4.2284207 1.9206294 1.657964 -1.9286884 3.084851 2.1707523 3.0531638 -2.5592659 -3.934652 -0.21926251 -2.6154275 -1.6095808 -3.414981 -0.9043439 4.7729588 2.4566689 -1.5002574 -1.2695847 -0.21189964 3.133754 0.36587676 0.6653651 -2.1020505 -1.9005065 0.6329266 4.3381753 -1.5281005 -0.1982556 -0.55530524 1.6961063 -1.6496059 0.74080104 1.4216053 -1.4003673 0.46028158 -0.41500205 0.8170709 1.6162379 2.2558248 3.0981355 1.5409092 -2.4703794 1.4779258 0.7114417 0.8675214 0.901402 1.4300286 2.6118 1.965585 1.5531306 2.0419972 3.0616107 1.3170357 1.6267967 0.61971945 -0.82004 -0.26062116 1.7807362 2.067117 -1.7682929 -2.4587831 -0.55965316 -0.40828446 2.7469118 1.0484504 -1.1729543 -1.0706208 -0.68724453 0.94677335 -2.9626977 -0.5643539 0.4116495 -0.7783291 -2.1386523 -2.6151233 0.47053856 -0.9388059 1.6962234 1.0015285 -0.7089646 1.5792408 0.25146592 1.5596737 0.30962527 1.7593933 0.8227658 -0.18408662 -2.4783778 -2.9636297 -0.13983694 0.17227662 1.3831627 -0.15769273 0.30839145 -1.0483812 0.7984709 -0.90738106 -2.785212 1.9533002 0.12783028 -0.2861334 2.3415954 0.81818986 2.2209563 1.6721461 -2.1666539 -0.7063085 1.7010913 -2.7002592 1.3574649 -2.7037501 0.11817779 -1.8952316 -0.1067356 0.93087363 -1.2768173 2.519596 1.3350105 -0.9248968 -2.0268621 -1.9000548 -0.41843686 3.4521308 -0.71459824 0.49352455 -1.5900156 -0.9667474 -1.9957483 -2.949438 -1.4417053 -0.1374413 1.7287371 0.7164891 -3.9103992 -4.443954 -1.5911477 3.2515008 1.2697455 -0.030007258 -2.1699002 5.935168 -2.5616035 -2.2892668 -6.215227 -0.85478413 -1.4851931 -0.42961088 2.3944092	(+)-menthol is a p-menthan-3-ol which has (1S,2R,5S)-stereochemistry. In contrast to (-)-menthol, the (+)-enantiomer occurs only rarely in nature. It is an enantiomer of a (-)-menthol.
3083437	-3.1682909 4.893784 -2.209342 -1.9238157 -5.559622 -5.8664393 -6.608167 -1.3300459 -0.018122032 6.0743866 7.276501 -6.0490627 2.0655112 13.96012 5.3381877 -0.19774243 8.321962 -1.8233035 -14.457741 7.465437 -1.6172764 -6.0514045 -2.4171972 -4.584881 -4.7061014 -2.211763 -0.92660314 12.097355 -1.4838318 -4.4689503 2.436541 -3.7719069 0.6232475 6.5444765 6.369261 1.2061058 -1.3393159 6.875324 -0.40755892 -2.0119507 -1.2721778 5.8065157 1.6463101 -6.561161 1.3151879 -10.534435 3.7235017 -4.537883 0.6158409 7.2447853 7.917027 -5.60936 6.2761326 3.7212858 3.8151424 3.0822058 -5.9710774 -0.5870383 -4.63314 -1.7922813 -1.4600766 -2.061402 -5.254515 11.35557 -1.3316038 -2.0392766 3.8443065 0.7809602 3.925363 0.8131192 -0.38628268 2.8611696 -4.83513 2.6425147 -0.024136439 -2.010328 -12.062573 11.29331 6.5415287 9.896557 -4.3126116 -2.5120623 0.21320862 3.9445608 1.7255876 -3.157301 -1.078489 -5.2335005 12.601169 -4.0696793 -3.7596443 -0.20512512 1.5322791 1.8724492 -0.067237124 2.2095556 4.5203257 0.79924667 -0.21991466 -3.2933373 2.594856 -7.559997 -8.726217 -2.1158044 3.5292432 4.1914 0.45288068 -10.6163 0.6233025 4.864477 -3.6687224 -2.089048 -5.9555798 -2.8075812 6.0911155 -2.9281442 1.7006776 0.8159577 3.5849047 4.2497234 2.9710033 0.7554621 -1.4729476 -0.80705416 7.2217994 -12.704592 8.597638 3.687065 -4.3965883 5.2196484 4.9622765 -0.84791553 -10.6274805 5.105835 10.955351 3.6332152 0.68042284 0.05206585 7.3441663 9.398741 -5.626976 -1.3346076 -4.6577907 2.2833378 10.279609 -9.129137 -3.1088328 3.6608374 -8.611839 2.9647417 3.6964378 -1.0896716 -15.064547 5.1585193 0.9298133 1.6807121 6.2961736 3.9351964 7.0212274 -8.034185 -9.237797 2.981928 -2.3346393 -2.6352937 5.1257343 -2.8526728 11.13785 9.413297 -8.801143 -1.499744 2.789537 5.9321747 2.9188766 0.34425482 0.26832402 -3.5849977 5.674241 6.5305123 -3.6019711 0.1944461 3.1239827 0.3162367 -7.2011623 -3.4914107 4.5070996 -4.408831 -9.921007 3.1864207 1.7663399 1.4962332 4.06196 1.6582127 2.3156965 -0.45728844 0.35911337 0.24471778 6.602904 -2.432642 2.4695373 2.8495111 1.2039455 -5.707023 4.1008663 6.900303 1.5266218 0.16809371 -0.23406613 -1.5046027 4.7839155 5.09709 -1.514837 3.6050434 0.21939813 -5.8118677 3.1798315 2.7203228 -1.3628547 2.954354 3.3279953 -0.22206317 3.6954286 -4.895436 -3.9658592 3.691207 -9.506433 -2.342191 2.0574067 -0.5359437 0.96243507 -0.7290971 5.043155 7.9585896 3.3482614 -5.245124 -0.50407743 2.1558037 0.03795872 -0.43892112 -4.1704135 -4.580071 -1.232534 -2.558345 -1.7846107 -2.190133 -0.71993905 -2.3156629 2.5039942 -1.0210118 -3.1084301 -2.5606267 0.75274223 5.067791 2.1067903 1.0919957 -0.5730959 0.8282281 2.376349 -6.977779 0.49495035 -1.8255897 -3.6141868 -3.9593813 -5.5584054 -1.6625199 -7.119249 -0.015191816 -0.8591379 1.3891239 1.8866853 2.5206544 0.08396238 -6.264526 1.063709 9.221516 7.994117 -4.5122657 2.7942252 6.0407743 3.6628404 -2.7628095 -14.41759 -6.172234 -9.375447 7.930606 5.439167 -6.622164 1.2922139 -1.3286428 7.7895727 1.5480582 2.6086102 -0.8818434 12.564034 -1.4990113 1.7799462 -7.3080163 1.1304989 -2.0413294 1.3284448 9.2588	Kadsurenin L is a neolignan with formula C23H28O6, originally isolated from Piper kadsura. It has a role as a platelet-activating factor receptor antagonist and a plant metabolite. It is a bridged compound, a carbobicyclic compound, a cyclic ketone, an enone, a neolignan, a dimethoxybenzene and an acetate ester.
440560	5.926806 4.9498467 -2.7385843 -4.9691076 -6.7330203 -3.6093066 -3.9969368 -0.99707484 0.57062775 8.373768 9.673189 -12.610914 -2.7485383 14.085187 2.5652642 -0.708333 11.27379 -4.364543 -8.842482 4.138796 -8.078202 -10.790918 -7.961686 -1.4869488 -9.664416 3.9280903 -0.33008692 19.30426 -1.3663243 -8.00621 2.8687434 2.1183925 -4.053559 7.435913 13.445527 1.1609018 -3.0014625 4.559252 -7.9141135 1.196875 -5.5538445 0.58193445 13.13718 -6.0999374 -6.0663505 -3.4831307 2.4812205 -0.66364825 -0.9518986 5.8294444 6.132901 -4.492812 4.5639515 1.3358712 1.9683732 8.539361 2.3430197 7.2179356 -1.0012443 -2.4598868 5.656433 -11.416487 -1.6000233 14.417439 -3.067934 -2.141915 4.7109256 5.149385 1.7079669 -4.92434 -6.7043405 2.1204386 -10.202946 -2.6266334 4.715581 -5.1812754 0.21215239 12.842426 5.5981855 5.857798 -3.3782861 -0.18566597 -2.4773912 9.985506 4.462971 -6.9955554 4.5905633 -5.4568267 17.085316 -5.5483627 4.3394203 -3.0228932 -4.080453 0.25014266 -1.1096239 8.576354 -1.7198877 5.599096 -6.4355407 -0.5647544 2.3228166 -11.481283 -7.0828595 1.8489718 3.9153218 6.5447974 -9.035394 -7.6601768 -5.07523 10.698668 -10.43624 4.275643 0.425974 -1.9282546 5.7285767 -5.6814923 -0.88992906 -1.7405224 6.3648114 12.364131 4.9419327 6.101276 -4.063084 -0.85274106 8.400332 -14.03356 11.565472 6.0644603 -4.4046865 9.109285 6.7016664 -0.50942373 -11.93706 1.4741442 8.684289 3.252186 3.9377544 5.7674623 13.679528 6.834686 -10.557486 0.40304163 0.44855317 6.6774354 0.8379195 -10.494314 -8.817959 5.1679044 -5.2827644 -1.369739 -7.4293175 -6.068281 -10.361666 5.910296 5.2939243 -4.557862 3.3944316 6.1642256 9.13217 -4.5107927 -3.5328429 3.1455207 -6.829326 -7.4212418 -13.440815 0.34204042 8.616616 2.4426875 -4.8461885 -3.234737 -0.012583405 8.472773 -1.379643 2.9882538 -4.7400947 -6.2888136 -1.1298864 10.01759 -6.554595 -2.4394002 -2.3711686 6.454145 -7.257227 0.045169797 7.609089 2.5330396 -5.7445493 4.5967264 3.3590794 6.163009 8.185417 8.403014 5.4438233 -9.673794 4.8851166 -0.025559366 8.683893 0.5665649 3.0660512 3.656059 3.441465 3.103835 7.2039824 10.130639 3.6304245 4.054994 7.082959 -1.9367061 2.8647702 5.633882 0.09194741 -2.3686635 -7.9995866 -7.9198375 2.125458 1.6673708 0.6835538 -2.182042 1.9035001 2.9539158 5.355718 -6.3283367 -6.50599 -0.04438776 -2.882134 -8.588088 -2.8734918 2.4163022 -1.3613467 8.258175 0.48928353 1.1968619 2.7169552 -5.5953927 4.95722 2.3360646 5.6880116 -0.561159 -1.4476752 -10.899514 -8.210209 1.3097669 -4.7363405 2.8016 -6.7429767 -0.015623614 -0.9611734 6.268254 -4.7193966 -5.445115 2.5775142 2.1375234 -2.2748973 2.4746242 -1.0717878 8.593989 6.323997 -2.0941072 1.5876638 1.7078396 -7.8961368 2.463723 -6.5731673 2.756443 -3.2486572 -3.074031 3.0522525 -1.4778241 5.9995356 -3.3588223 0.08489579 -4.4663453 -4.767228 11.099865 9.002248 -1.0422149 -1.1319523 2.7054007 -2.0230017 -9.0494585 -14.103863 -2.3269405 -1.064756 1.4528159 2.4824233 -5.9482393 -13.553971 -0.24548852 11.736333 5.300883 6.614365 0.15061536 14.702359 0.544171 -6.689779 -16.454851 0.9372018 -2.385223 0.9558306 6.9249463	24,25-dihydrolanosterol is a 3beta-sterol formed from lanosterol by reduction across the C-24-C-25 double bond. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol and a tetracyclic triterpenoid. It derives from a lanosterol.
14112811	-2.3851318 0.43876523 -1.1340896 -1.2850417 1.4276056 -7.1930823 -2.3287942 1.3927244 -0.9535977 1.2299701 4.6076355 -5.044984 -0.32991198 4.897875 5.288064 -0.997617 1.1728654 -0.38787073 -6.948549 3.0348141 -3.8153698 -3.8546915 1.162183 -3.4996238 1.5443434 -0.48334444 -0.344244 2.8774533 -3.5829551 -1.1588588 -2.0187087 -0.7354769 1.0208426 4.075567 -1.080079 2.9404137 -0.3251193 2.1939318 -0.013947332 -1.7960585 -1.5701412 0.058675796 1.2891499 -1.3679627 -0.90581864 -0.3416023 5.0053773 -2.1584144 -0.08935723 6.1244426 2.434528 1.6335251 2.5204406 2.313087 -1.5261762 3.511867 -5.4337544 -0.11498588 -1.8616979 -1.4643064 -0.5541792 -1.185229 0.021156661 -0.39311463 -2.1084611 -0.9804338 1.0171686 0.7448433 -0.9609431 2.5529206 3.610373 -0.1993996 0.3003563 0.5437039 -2.252682 -3.588545 -4.3181467 6.0406165 5.5069294 4.6192307 2.5296557 -2.6535919 -1.0256268 0.91253006 0.16685024 -0.86432576 -1.5722002 -0.072104104 5.3454556 -1.2036116 -0.0032972395 -3.9623861 -2.4130454 0.5975097 0.97252893 0.77190316 3.1055722 -0.6708068 -4.045709 1.4722784 -2.1774359 -2.4859154 -5.3630667 0.13957742 2.8591495 0.23266447 -2.1518395 -2.3712664 1.8215381 -0.34185958 -5.919122 -1.0562419 0.5778972 -1.5408769 3.2027855 -1.6062835 1.73682 -0.14189135 -0.4012102 6.208267 2.931086 -0.21046282 -3.523833 -4.114539 4.9288683 -2.1519673 3.249254 2.0742576 -1.2022752 1.1347697 1.361141 -0.65903175 -3.091711 -0.27085927 4.5285716 2.2781045 1.3576999 -2.9582815 2.5454905 3.1690469 -3.33985 -0.9501165 -0.7033611 0.9763461 7.157809 -2.8265102 -2.6985378 0.8964744 -2.6288054 0.23833081 5.895025 -3.5616226 -4.441845 -0.24000005 -1.8025693 1.9892211 3.4886353 -0.6176354 0.12073949 -2.9631603 -0.45923772 -0.5141568 -2.5409532 0.5121301 3.5580544 -1.882454 5.682022 0.8948451 -1.8099046 -3.5156143 1.4364737 0.95541805 4.302604 -1.2601793 1.166956 0.04395857 3.8433976 2.3902414 -2.185663 1.6142755 1.6461536 1.8692428 -4.7724266 -0.85014975 2.6019654 0.53407735 -2.3607292 1.637413 -0.051138446 1.6550176 4.1114078 1.0873684 1.8005993 1.461237 -3.5127773 -1.6496631 3.6191442 -0.84173894 -1.5189869 -2.1839445 0.3116955 -6.631573 3.4246495 2.4105601 -0.57473266 0.3525805 -0.7761897 -0.59944385 2.850637 3.4442437 -1.3541926 3.72523 -0.6887367 0.56635356 2.9486332 0.25737816 -0.2604599 0.6823291 -1.8168721 -2.3788042 -0.8062158 -3.9913867 -4.020831 -0.38809994 -2.2666872 -2.3037844 2.8162377 0.05064681 1.0546383 -1.9014722 1.5777749 6.3732843 1.4486619 -0.383519 -1.9466935 0.50165504 -0.37735733 1.288318 -0.7319789 -1.9839821 0.38611525 -2.0156581 -2.1047575 0.836912 -0.56324995 -0.76327723 3.0302553 -1.9459431 -1.7101717 0.21997334 0.30023885 4.7157884 1.4345398 1.0241259 -3.359806 -1.0611242 1.2310485 -2.124743 0.03442172 -2.8058758 0.7278686 -3.0890534 -1.4331104 2.9454248 -4.202236 -1.8651323 0.20052102 1.5506835 -0.2270711 3.634872 1.1639738 -1.9496647 -0.41187805 7.26415 5.9296618 -1.5483129 1.7827088 1.6886404 2.2865474 -1.5516726 -4.518235 -3.465653 -1.8581735 4.2074943 6.009134 -4.008446 3.631488 -0.628966 5.2953367 1.1557063 2.943328 -1.5198002 4.1384997 -1.3097056 -0.018959284 -2.6891382 1.1007485 -1.5614967 3.048624 1.4251132	3,5-dihydroxybenzenesulfonic acid is a dihydroxybenzenesulfonic acid that is resorcinol in which the hydrogen meta- to both of the hydroxy groups is replaced by a sulfonic acid group. It has a role as a metabolite. It derives from a resorcinol.
9109159	2.9401512 7.7707553 -3.557645 -4.9503355 1.6032705 -2.7793677 -9.061983 5.8041997 -3.3552804 4.0679865 5.538354 -6.579962 0.038122356 11.683535 3.8137863 -2.7015998 5.3664646 0.3153899 -8.564284 4.89245 -6.0520787 -0.5676246 -5.086281 -6.101522 -2.4059618 -0.3914697 -0.25265408 8.630925 -2.4978628 -4.5664773 0.85721266 2.4302661 2.9076824 5.4152923 3.4902983 3.8333476 3.0539808 2.8842342 0.035735533 -3.0447955 -2.9940588 0.8854858 3.3137896 -2.6110888 -3.1944122 -1.4467052 8.397253 -5.3708005 0.683547 2.5727935 5.16336 -1.5342629 3.317313 3.096525 -2.249989 -0.5762083 -0.5900307 -4.283986 -5.5332084 -1.9996275 1.3224329 -1.7269328 0.4371717 3.9260426 -2.826768 1.6253902 -3.2206063 2.039692 -1.5803521 2.2116678 -1.2888666 1.4156079 -4.6925364 -2.3839097 -2.053558 -0.88654184 -3.1213136 8.318234 7.48721 6.9061823 -0.5728221 -4.10401 3.1099405 4.447617 -1.2756338 -1.4336525 3.6711788 -2.7869282 9.542931 -5.616116 -3.5430205 -5.979098 -0.59976864 0.6238279 -1.4355797 3.9908414 -1.6929464 -0.12090218 -4.727335 1.9123312 -1.1202707 -7.3405457 -6.133187 -1.6234797 4.6598825 0.8299498 0.668484 -4.385976 0.17361298 3.701047 -4.0901723 -1.299238 -4.9736547 -4.7202625 7.820378 -6.6678166 3.4608455 2.3814776 2.988348 7.5478454 3.1390219 -1.6040778 -6.951612 -0.32440558 9.099032 -7.6741414 10.465922 3.4125316 0.2624654 4.3066216 5.1320443 0.9198178 -10.917142 5.727714 8.937458 1.3881183 -0.8557769 -4.146778 3.9072993 7.5489545 -2.5799727 -1.2756448 0.11528963 6.056341 7.5769415 -5.880684 -3.550208 6.687419 -9.228389 1.8407478 7.082604 -3.8791478 -9.987338 1.6351475 -2.1983151 -3.100106 3.8704314 2.8556318 3.0605083 -8.7542 -2.1881337 -1.1203353 -9.920549 -3.4717531 1.637845 -5.232915 11.311139 4.936238 0.016691923 -3.1092038 -2.4823291 -3.3596196 8.567119 -2.6252396 3.110538 -3.780798 2.0002809 0.72252405 -4.91584 0.9863246 7.0365753 0.6837864 -2.0748205 -1.7094399 5.929158 -0.45320967 -3.7426639 2.9659188 -2.5665128 -0.07662435 11.515463 -1.6630175 -0.8318365 -4.205457 -4.8509073 -3.0620284 -2.3858972 -3.2238178 0.02519228 -0.9792484 4.3782578 -7.074526 2.4755533 3.259305 -0.13234177 4.0481453 1.22523 -3.5577044 6.182467 4.6481204 -0.18018612 6.9240837 3.5480669 5.796439 4.961157 3.418774 0.26363206 2.103554 -3.5331593 -1.4259442 4.0434523 -12.1563225 -6.2415366 -4.7576528 -6.8308415 -1.7974274 7.685455 -5.9544063 1.0297735 -4.008108 -1.4364159 6.414393 2.7580473 -3.2739763 0.18582407 2.3109684 -2.1408536 0.7790594 3.2943614 -0.9838707 1.3736318 -7.7166905 -4.8793473 -0.3714498 -1.7797679 -0.7572099 4.123479 0.931365 -4.486854 1.1590748 3.5739722 5.7735434 7.4887395 -2.0587883 -5.301792 1.6490469 4.7953706 -6.374432 0.7899753 -8.717807 -2.869259 -1.9709885 -6.677211 5.010722 -6.73698 -0.83690536 -3.3674998 1.2548791 1.2220882 6.9962583 0.60944843 0.26040828 2.194949 6.446042 11.634008 -8.206787 2.1570845 3.3320916 -1.986163 -1.5407339 -7.142925 -6.231957 -4.566934 5.4083233 2.801437 -4.4148464 2.7945247 -0.7103149 3.6271584 -2.8792872 3.058932 0.22778517 6.8539796 -3.656349 1.0085073 -7.3397484 1.1527905 3.5212197 -1.762753 2.5253239	(S)-Fasnall is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has S configuration. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has a role as a fatty acid synthesis inhibitor and an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is an enantiomer of a (R)-Fasnall.
137553776	-1.6031345 4.5804996 -1.1323234 -6.8173637 1.2412941 -7.667694 -6.372941 3.614314 -3.2606225 0.31391212 5.0521493 -6.871437 -0.392728 -1.3130798 -0.9598289 -4.0379186 0.27656546 0.3747753 -10.877789 3.6260464 -7.2014213 -5.7676005 -1.4936128 -8.188182 -1.1676184 3.599843 1.4565506 6.73803 -2.7870436 -7.1076055 -2.2115104 -5.998166 4.2394605 7.225691 1.7356588 5.0929356 -0.35969684 5.690235 0.9276621 5.315496 -4.7796736 -2.3436043 0.78616613 -4.442399 -7.1776147 -1.9675648 2.541643 -1.8694959 -3.099965 5.4825525 6.5750217 1.6876113 5.939795 4.5594983 3.9344177 1.0155498 -0.77056766 -2.6577833 -3.9678252 -1.5073766 0.016217038 -1.2576911 2.1579142 4.0161257 -2.414923 2.8969927 3.8960302 1.7270565 0.61909246 2.5340974 3.0746713 6.0187783 -4.220789 -0.018829342 -4.793964 -1.2489519 -2.9278564 2.5657082 4.6630373 7.4332056 -2.8719823 -6.3484216 -2.8528411 1.28369 2.471376 -2.151877 -0.5986999 4.724089 7.5390515 0.3698651 -1.6872151 -0.95836663 0.012121618 3.8001864 -0.5575255 1.9696097 -0.20741957 -0.79777616 -5.312282 1.9288619 2.8264043 -0.06032622 -6.741887 -4.403177 -1.0429467 0.0051343143 -0.2546886 -3.0343962 1.0252143 5.7723365 -4.2918615 -3.808568 -5.792817 0.086732924 4.217047 -2.3297257 3.9114013 2.775743 0.23875672 5.6926064 5.176301 -3.975812 -5.5303745 -1.6780545 3.850156 -7.324208 8.20321 8.209466 0.2734043 2.2654126 8.487193 -2.766729 -7.284003 7.043373 7.049956 2.128057 -1.0683581 -1.4020364 9.810921 1.2265784 -0.9483088 -1.7621864 1.138085 4.773088 8.983009 -11.523586 -2.5412462 6.0374465 -6.7840495 0.7534497 5.027914 -0.87942916 -6.9304943 0.10433336 -0.19458514 0.8772877 8.9800205 2.2939162 4.622633 -4.255842 -7.936821 -0.42515397 -5.0965195 -5.4115005 4.9170456 -7.202824 11.052119 5.888516 -6.5475907 0.7666358 -1.2014035 2.818379 4.6904564 -1.493824 2.9791412 -5.3458576 7.904181 3.113919 -7.681849 -7.969367 6.6536846 0.2853046 -5.8656664 0.5547396 5.9454308 2.446484 -6.2177224 3.4889536 1.2822981 4.686928 9.643419 5.924155 -0.053111926 -2.3960426 -6.429866 -0.5946959 3.1371303 1.350346 0.4750415 -2.2080858 -3.5330033 -6.3749824 3.7523668 4.8390765 -0.3817832 -2.6658525 0.47766906 1.8134545 3.8899982 3.1196556 -3.805929 3.585158 2.6310062 -2.4382243 5.922961 1.3459744 -7.001572 -0.99446607 1.4371728 0.77962255 4.062329 -2.3591914 -7.7987714 0.8316575 -9.949952 0.49753386 1.8634245 -3.6142755 -3.3689334 0.981917 1.6070522 5.3933063 -3.944696 -3.3950343 0.45233724 2.9385703 6.45467 -0.031228274 -1.4531002 2.5189023 3.3379 -2.3532372 -1.2764606 0.32135972 0.12218871 -3.6375933 4.091573 1.178941 -4.6664886 2.906187 5.589556 3.399983 1.4996428 1.1493738 -4.630946 -0.70929563 7.077393 -4.0893044 0.9523002 -6.2878 1.6683241 -4.8715963 -1.4121536 2.0902262 -0.7085244 -0.36394125 -1.0588388 2.0392783 4.5709558 -1.0718174 -1.7951669 -1.5814825 5.054742 7.130444 9.270058 -1.6415534 0.6436782 1.8831241 -2.4472377 -1.4429092 -7.473589 -3.9056683 -3.214904 1.161161 5.289669 0.62984747 3.0976505 -1.3893092 4.5910993 -2.3972466 7.900647 2.5421236 4.6165237 -4.198451 3.470934 -3.9917865 2.5709221 2.684186 3.9938724 4.107386	N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine(1-) is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine.
66666686	-3.3873737 10.280204 -2.9697773 -6.0145526 4.2724233 -9.946474 -17.001017 3.178811 -2.753951 -1.3024402 11.804716 -8.713734 -0.2965635 7.933037 2.641515 1.7127445 -0.23832995 1.8553166 -17.005157 6.8245745 -10.929572 -4.140117 -1.0076578 -9.380906 -2.1620724 1.0677257 -4.4083962 10.843734 -1.3379811 -6.5568337 -3.293915 -5.8668146 9.001586 5.457904 -0.8208229 8.9926405 6.1899366 2.6311688 0.3486368 -1.4116112 -7.173807 -4.592791 3.8578947 -6.575802 -4.545881 -3.349784 11.27347 -9.8994055 -3.2459452 2.7384355 9.157049 0.58314204 11.071834 4.3073287 2.189982 2.4263494 -5.045731 -5.34013 -9.428383 -0.44600227 -1.0240121 -1.1518309 2.627324 6.351439 -1.1295359 2.756617 2.1888392 3.5267944 -0.9848879 4.6439066 1.657872 6.7521744 0.58561355 -0.24288903 -5.2022142 -0.09689386 -1.5572289 7.5647025 12.37399 8.89536 3.0658832 -4.9864836 2.0907023 -2.5543785 -2.8928022 -3.9880824 2.5048423 3.9478958 13.348114 -0.07068059 -2.4738934 -8.989807 2.5576718 2.9268765 -1.2490524 5.6971617 -4.2759285 2.4749842 -8.759933 0.95157 1.2466862 -1.1490622 -9.694396 -6.0393105 1.4357665 0.26246986 1.1163065 -2.6511662 1.6156573 4.698058 -4.628843 -11.479467 -5.1170983 -4.5622816 6.693501 -5.0749207 2.001945 3.6964011 0.18003508 6.021589 5.8479795 -7.461817 -9.689622 -3.0128086 7.6242447 -6.396204 8.949287 6.7055373 2.214751 1.7829944 3.8449578 -3.0086646 -11.974667 8.67493 10.395817 6.5809383 -0.40234745 -5.2470055 7.32434 3.845874 2.6795022 1.1449755 1.1563319 0.8899748 10.846335 -15.343177 -3.0051599 9.349579 -10.135403 0.97456276 10.802417 -4.0146384 -11.5999 -1.1384873 2.3072567 1.21773 10.203165 1.0295119 -1.7312617 -7.077101 -0.4418529 -1.514269 -10.631581 -5.713452 2.2454407 -8.506792 19.75266 5.8197327 -6.101295 -2.534912 -1.8126602 -2.099401 11.394043 -5.988958 6.0761013 -7.9940863 7.528242 -5.0372915 -6.954675 0.050989836 6.8597527 0.858388 -7.339358 -5.1553297 9.5294075 2.4920108 -9.322144 5.5319443 -3.142567 -1.5170151 15.5557785 2.5218992 -2.1919546 -4.32778 -8.154758 -3.4165866 2.2336404 -6.8862414 -3.4196658 -3.9823022 3.3062558 -12.681721 5.6512966 2.8443792 1.9432572 2.8112826 -0.7276449 -3.4374785 8.588811 2.4406912 -6.0240684 9.808717 5.712226 5.0100803 4.280026 -0.0050385445 -4.0369563 1.6399238 -3.9755569 -1.1190989 8.035574 -16.300861 -8.683289 -3.850038 -6.9897404 0.021059848 8.591493 -12.828944 4.6182957 -7.0913854 5.0652432 12.253081 5.345582 0.7347577 -1.2191652 0.8180078 0.99935126 3.6124349 -1.8462348 6.0634274 1.504355 -9.78226 -5.0402255 4.5452385 -0.6432502 -2.4818532 9.4092045 1.9185756 -9.403665 0.48121154 3.428857 8.286625 8.648395 -5.3590927 -8.728982 -4.180775 5.9262815 -5.0606475 0.38044533 -7.796972 1.5953767 1.1269023 -2.9821808 6.9109254 -7.3504863 -3.904542 -3.6628788 1.38651 2.442463 6.4745007 3.6920319 -4.58088 4.112798 10.872199 19.980791 -7.371432 5.7159395 4.913777 -5.5554914 0.66052794 -9.741632 -9.994001 -7.3382926 7.766275 4.7965813 0.64764446 4.443625 -4.833715 2.3140109 -3.0962546 5.021976 8.1424055 4.875479 -10.714881 9.3517275 0.0139562115 1.2795025 5.1413574 0.5696124 1.621279	(S)-isoconazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-isoconazole and nitric acid. It contains a (S)-isoconazole(1+). It is an enantiomer of a (R)-isoconazole nitrate.
2555	-1.1299586 5.5788503 -2.4176486 -1.2744287 1.6600468 -7.797193 -6.879074 2.7553709 -3.1145983 3.029543 3.930006 -5.4781055 -0.4771139 4.4208174 3.067496 -1.7401974 2.384722 0.063832104 -7.957243 4.196884 -3.2253091 -0.32907635 -1.8908652 -5.268629 -0.13118711 0.6891272 0.033611476 6.5474887 -1.1295682 -4.416105 -0.25937867 -1.9502271 3.1525106 3.2509835 0.18597071 1.2587966 2.29153 2.2693481 -0.6750212 -0.28637785 -4.086558 3.2246616 2.8643322 -2.324945 -1.996845 -3.8384912 4.5571504 -3.3769755 -0.46577796 1.5969328 4.696032 -1.3179346 3.0912738 0.540572 -1.1725243 -0.31738856 -3.879977 -3.6156054 -4.642711 -0.9076531 -0.73080784 1.3838228 -1.3504957 1.5823658 -1.7218342 1.7331293 -0.5541887 2.0065682 -1.8001459 1.7922552 0.5970725 2.826246 -1.8357134 1.1020408 -0.97305596 -2.8458753 -4.6702332 5.1938343 5.5100613 6.6245646 2.047255 -3.0381742 0.10928261 1.4569738 -1.428865 -2.5921216 1.5638218 -2.3126214 5.8416343 -1.5636816 -0.81945235 -4.704113 -1.0550963 1.5625606 -0.9955492 0.39746997 -0.5664957 -0.30020955 -5.645318 -0.5744282 -1.5016451 -3.008585 -4.8628554 -0.3014434 4.5702095 1.1164161 0.9326983 -4.415077 1.1644732 1.2122395 -1.0960541 -2.7146423 -2.8298216 -2.3511112 7.2295604 -4.5958157 3.0405583 2.0000842 1.4898055 4.808225 1.2776874 -0.67104536 -4.389749 -0.3893649 6.744777 -7.5834475 5.1090307 5.117924 0.24209633 1.4864734 3.8509185 0.07033219 -6.5461535 3.6089175 6.6257553 4.1805325 -1.4910586 -3.6983666 0.9662992 5.0467815 -1.6342617 -0.42029434 2.2649791 3.0435047 9.971585 -4.7626157 -1.8383923 2.3694763 -6.154565 1.5814089 8.644324 -4.699776 -8.747613 0.22347452 -1.4772353 0.6392879 3.999597 -0.2647174 1.5010043 -6.47173 -3.53097 -1.0241665 -4.447132 -2.762771 3.2508097 -2.0912547 11.113465 3.9968092 -4.2565064 -4.653217 -2.1018736 -1.6670852 7.182233 -0.6251649 3.797706 -4.0830283 3.1958766 2.0068321 -5.5309615 0.54321134 5.2895494 0.43242696 -5.732665 -2.9727583 3.2494855 -0.21087582 -5.609886 1.1594703 -1.7021644 0.345065 6.80569 -2.7489283 -0.43264866 -0.70140994 -5.4840484 -0.5642875 2.9180946 -0.7388311 0.3388362 1.1022196 2.5009785 -8.590563 0.59381926 3.005991 1.9168987 -0.16210867 0.90497744 -1.9888053 5.1367416 3.4053428 -0.18599397 5.5154305 0.29324955 0.2640546 3.1928792 2.3219123 -1.4915266 1.6487935 -1.4127972 -3.5646467 3.5286686 -9.1151705 -5.33065 -2.9108908 -6.576723 -1.0711632 3.476156 -3.085377 0.32675022 -1.489209 3.8025508 7.7624536 1.7665871 -0.0034532547 -2.3935997 1.0135312 -1.2756355 0.34362033 -0.59710574 -2.1270123 0.20109406 -5.9054937 -5.0678043 1.4806801 -1.184783 -2.7366247 3.384986 -0.10321886 -4.0040135 1.2239363 3.1982915 7.5259323 2.5804806 0.19884975 -2.616678 2.0112941 3.3689773 -5.7633524 -0.9491989 -4.551127 -0.9406187 -3.1939404 -4.2474008 1.9478031 -5.479596 -1.6553154 -2.3594904 2.425023 0.5334966 3.9397044 0.8751225 -2.876901 1.6784623 6.906652 9.35949 -3.0573194 3.1960506 4.643825 -0.6783097 -0.30916643 -6.75215 -6.3239064 -3.5296712 4.7823234 3.7249591 -3.6789913 2.7326868 -1.8190084 4.074401 -0.56643313 0.76963556 0.9571718 7.551749 -2.12768 3.1569097 -4.2650332 2.155034 -0.59622407 1.1452793 4.3506947	Carbamazepine-10,11-epoxide is an epoxide and metabolite of carbamazepine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an allergen. It is an epoxide, a member of ureas and a dibenzoazepine. It derives from a carbamazepine.
447872	2.9435127 11.294991 -5.9130096 -7.261877 3.006226 -2.9912326 -15.871756 4.4267063 -4.8288817 3.387934 10.848948 -11.985722 -2.259884 15.728102 1.7220515 -2.5624092 7.358021 0.7305784 -13.574708 8.234001 -9.851299 -1.4202045 -5.504871 -8.574487 -4.5002384 -0.5009926 -1.3193866 13.402025 -2.8393009 -5.531299 1.3127897 2.0065975 4.827855 10.247542 4.599504 4.85622 4.2905006 2.9778144 0.17885858 -3.860246 -4.9465823 0.23200092 4.810586 -3.4346337 -4.0950284 -3.2579737 11.858365 -9.141169 0.43796363 4.39316 7.430775 0.5153402 7.1295843 4.2251115 -1.3268901 3.3654537 -2.854537 -2.7860322 -9.195891 -2.202982 3.3530674 -3.3067632 0.019166552 8.111362 -2.5576062 0.4453181 -0.6217141 2.9974895 -1.7190783 4.9220862 -0.98463535 1.894212 -4.5703115 -3.0584543 -1.9999912 -0.2634915 -1.9232599 13.285042 11.862234 9.025318 -1.1857419 -6.076532 2.241058 4.533943 -0.4893927 -3.6492271 2.8438203 -2.0161839 15.423378 -8.478452 -3.2758827 -8.822478 -0.8872222 0.68454283 -1.9314116 7.0718904 -5.0806966 1.2243985 -5.253502 4.4807878 0.2460868 -8.261872 -11.981525 -2.1439 5.9475646 2.89433 -1.03334 -2.7631345 -4.138736 8.086996 -5.741139 -4.068299 -3.6265976 -6.3521323 12.102285 -9.298072 2.5159507 4.596853 5.4230657 9.54113 4.2523727 -4.6106505 -9.356959 0.30243596 10.8188 -8.032385 14.19841 6.359123 -0.9510697 6.3074737 6.6852837 -0.4973887 -16.265245 7.777893 14.170035 3.6506112 2.168205 -2.1678855 6.79463 8.999041 -2.964752 -1.8481892 -0.73804176 5.7214913 6.6032925 -7.8043604 -8.114446 10.299626 -12.466365 2.073072 8.410843 -2.8774116 -12.376632 2.4466348 -1.1292228 -4.285375 6.783008 3.7905648 2.345008 -9.727335 -2.9559753 -3.0984824 -14.747241 -4.015506 0.9374244 -9.938545 16.56165 4.656021 -1.5678647 -3.4050102 -3.5443842 -4.1174965 11.410362 -4.3167543 2.2750168 -4.524011 1.0849863 0.31155187 -4.903122 2.7222633 6.622273 2.093515 -2.492864 -2.0507605 9.379216 -0.8119215 -3.2834864 4.7187853 -1.8268838 0.85601795 14.361978 -0.45518422 -0.44842583 -4.6081667 -5.3012385 -1.8602109 -1.3548734 -4.86803 0.7563963 0.2636693 9.640946 -9.795197 2.727918 3.7670403 1.9003006 8.692696 -1.1457391 -2.6767998 7.524144 4.6627393 -2.9360921 8.851042 5.932328 6.7331247 7.5594926 5.648295 0.39142898 -2.0353415 -8.715727 0.30800688 8.021354 -18.616678 -8.632537 -5.5811734 -6.460791 -1.0795562 6.4775515 -13.006046 3.100079 -2.7278576 -2.8001728 5.12254 6.082308 -4.589116 0.13155723 4.7762594 1.6502893 2.7446156 3.3415637 1.7211723 -0.9449012 -13.575851 -6.619936 1.9520433 -3.7786899 -1.4946542 8.572247 3.6979504 -6.6062317 -0.42829767 6.2367463 5.4649425 9.737312 -0.90177053 -7.738757 2.1542823 8.365681 -6.0599236 0.6432103 -10.461544 -1.9607203 -1.1148068 -10.561563 7.230986 -10.12512 -0.9389361 -4.9469295 0.6060082 5.187135 8.280655 1.1363606 -3.653182 1.2728329 9.705444 17.49036 -9.835569 1.7745016 1.717218 -4.381293 -3.1605527 -11.767562 -8.468709 -3.3475072 7.5200353 3.0504744 -3.5549076 1.1862847 -3.9414 4.9300876 -4.297483 1.7162528 1.0497346 10.985626 -7.229232 4.6067896 -8.518297 2.067988 4.9729 -3.1870928 5.006198	N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propylimidazol-5-yl]pyrimidin-2-amine is a member of the class of piperidinylimidazoles that is 1-methyl-4-(1-propylimidazol-2-yl)piperidine carrying additional 3,4-dichlorophenyl and 2-(cyclopropylamino)pyrimidin-4-yl substituents at positions 4 and 5 respectively. It has a role as a c-Jun N-terminal kinase inhibitor. It is an aminopyrimidine, a piperidinylimidazole, a dichlorobenzene, a member of cyclopropanes and a tertiary amino compound.
18743	4.9773607 2.541378 -1.3306742 -1.1392295 -1.4582115 2.5197406 -3.3321714 -0.554127 -2.350773 1.9768314 2.4285989 -1.8309089 -0.21211937 3.0668347 -1.4743514 1.6576747 3.1923664 0.45085666 2.1872249 1.5878814 -0.4054041 1.9860896 -3.9047453 -1.1516738 -1.2313095 0.47666788 -0.5213799 5.2306957 -0.9709329 0.28293425 1.6210015 0.5183731 -1.6305904 1.8667227 2.9350257 -2.493561 -0.4279877 0.33929875 0.17097417 -2.3593168 -2.2868223 0.8488012 3.177214 0.8127477 -0.10717861 -1.6138974 2.068865 -3.4672246 -0.91723675 -0.88126636 1.1675718 -1.5563403 -0.084754005 -0.96986884 0.19186398 1.8975368 0.054418884 2.9230542 -0.97902787 0.13237542 2.5179937 -2.3613958 -1.8296999 4.8712716 1.7009032 1.5390428 -1.348408 -0.37788647 0.5671908 -0.13834149 -1.2557808 0.118923895 0.061840065 -1.2335143 1.7081534 -1.4274161 -1.9145393 4.399365 2.7602758 0.89871156 -1.5514448 -0.32873163 -1.1391715 2.813081 0.59946966 -1.9281578 0.47080868 -1.9288323 7.9160666 -2.4895396 -0.32804358 -1.1889544 -1.670593 2.3254707 -3.2903328 2.8721645 -0.06855555 -0.85542166 0.23314352 1.2679121 1.1381599 -3.97303 -3.0347826 0.84844 -0.7961576 2.5462718 -3.4204895 -3.4198525 -1.1920633 2.6932883 -1.6961365 2.1203678 1.3231798 0.6343938 1.4839432 -0.9163767 -1.7039181 -0.061446607 2.0412076 1.5832034 -0.40020138 0.7943952 0.030606449 -1.4003582 2.650566 -3.8469658 3.7459116 -0.3096128 0.8205924 3.918074 -0.20276383 -0.2002188 -3.9127939 2.8519928 1.9401152 0.8190066 2.855598 1.31566 0.4618134 1.677512 -1.2288132 0.8290398 0.6419672 0.304179 -0.7130416 -1.0790985 -1.5809765 3.854051 -0.37008238 1.3585576 -2.574634 -0.79006034 -0.07291779 -0.63631546 0.92164433 -1.2985369 -1.3578584 0.7166454 1.9296966 -0.8383406 -1.7477516 0.42816395 -4.5239954 -1.6464899 -3.4091258 -1.0711058 2.6794071 2.222106 -0.47881475 -0.55230665 0.05507624 0.5747508 1.4219359 1.7167073 -1.6139257 1.1522021 -1.9518384 2.7375793 -2.2929285 1.2884564 -0.49489707 2.8346167 -2.0886288 -1.0608846 1.2264035 0.1259978 0.5848508 0.35034162 -1.3142891 2.1167512 2.5878148 2.7487264 3.2046304 -0.7631569 -1.985941 -1.1241565 0.16381212 0.0019634217 0.7028247 2.402949 2.5821378 -1.0086502 2.4386783 3.7051234 2.1468675 1.7165446 0.69321156 1.2243277 -0.7995591 4.6843576 -0.9523957 -2.7929485 -1.2988005 -0.10013232 0.14760685 0.8875505 0.37519446 -4.064011 -0.0828603 1.5355769 2.7682478 -1.399487 -1.0186672 -2.1325934 -0.13905057 -3.6587145 0.13050914 -1.7962931 -0.13145222 1.6136321 0.21343076 0.038803846 2.194118 -0.45049447 1.8072375 3.7983057 -0.32405216 0.8539758 -0.7186363 -0.87592494 -1.872077 -2.8769212 -2.2444634 0.21654233 -4.1035132 0.5228667 2.9368117 1.9443539 -0.96358216 -1.0337837 0.25207487 2.7264538 2.059158 -1.69052 -0.3433321 2.716532 2.5039818 -2.7110603 0.20348942 -2.1385937 -3.064995 2.572662 -1.0963593 -0.53334403 -1.8618776 -1.2324638 -1.8574867 -1.4414482 3.1736598 2.7569602 0.18630849 -1.5498939 1.6554954 3.4391248 2.0309663 -4.2288775 -2.7702386 -2.0369334 -2.8371768 -3.1743326 -4.454514 -2.3644571 -4.051732 -0.28246677 -0.34063745 -1.9446647 0.6798932 -3.0731223 0.1566512 0.20617244 1.2661184 0.2664695 1.9196513 1.4856124 0.94209695 -4.4063134 -0.2352146 -0.85832965 -1.4899485 2.4379313	Mepiquat is a quaternary ammonium ion has that has two methyl groups and a pentamethylene-1,5-diyl group attached to the nitrogen. Its salts are used as plant growth inhibitors. It has a role as an agrochemical, a Maillard reaction product and a plant growth retardant.
67818	-3.4689085 4.3833394 -4.289823 5.1610155 1.7745457 -2.1041293 -12.089369 -6.1833467 -3.900207 9.950517 9.286623 0.22449979 -7.1716504 13.188734 -10.011651 5.356374 17.332338 -9.436807 -14.274955 8.97134 -22.421436 0.2647051 9.205427 -6.4071183 -12.708074 -1.814222 5.2712173 4.46679 10.54134 1.9926924 -10.199858 10.300836 7.6739626 13.359941 -3.659786 1.6694467 23.27982 0.76415247 -5.492236 -0.96861273 -7.4821553 -4.5243006 -1.6693735 -3.9813845 -13.350236 -4.7870517 6.912979 -7.4284544 1.7357095 -4.7573843 7.058859 15.028121 9.394339 -5.163164 -0.0078110397 13.680389 6.237406 -9.403964 -4.750809 -7.65783 14.557623 -0.5138434 4.6973557 -0.17949614 1.3587381 1.4947609 9.251814 2.3135378 10.358262 3.0884943 -6.4733157 9.531856 -0.6645962 2.8481739 -5.788446 -7.852559 4.9665203 0.3230711 15.357802 -10.124035 14.561553 -2.2738402 -2.9637816 -1.5333958 10.0957155 -10.065382 5.0715146 5.9532757 14.092498 4.7423015 -15.257951 -19.510931 7.1408153 0.9424848 -3.9158077 3.5718606 11.770544 -2.841064 -3.741378 9.601166 11.200521 0.34130105 8.268093 -2.646982 -10.41812 10.964011 -2.5894678 16.230612 3.2042181 9.375978 -10.879549 0.87368363 3.5257833 -5.450792 -12.476067 -7.0561705 -17.476835 1.605266 1.3597132 -1.7268769 11.29298 -11.195743 -9.56655 -6.9533086 -6.333359 -6.277968 13.870033 12.521381 -0.13986313 12.795098 5.747762 -9.377516 -18.704235 10.909288 10.771392 10.034712 1.917178 -5.703381 2.2978268 -1.3339558 -1.1388363 7.527831 10.950178 18.45679 12.956031 -23.178652 -9.533775 10.7022915 -8.226294 5.011468 -5.129093 -15.448233 0.8749374 14.732999 -3.6411548 -5.6634836 8.469366 13.232981 0.8211522 0.099729724 3.6074576 -1.0942055 -3.2948756 1.0515928 -14.216787 -4.1497707 16.225666 -4.840504 -5.2213063 -5.611835 -4.9389167 1.1340253 16.65601 1.2706656 17.642399 -15.614241 19.032312 2.522746 -2.0551856 8.437343 16.758852 5.3539643 -0.8771399 -5.4391437 15.35628 3.165893 -14.485292 2.0471117 12.559015 7.279632 22.01795 9.056016 3.0069556 -19.35263 2.8520865 -0.44099006 6.596133 -4.331071 -7.327293 13.344035 3.730093 7.7335687 1.8488835 3.0011415 -3.3020773 3.5833108 -9.340959 -8.45829 8.053827 4.2029133 -4.765249 5.8063636 0.6656339 9.659643 14.228097 8.320715 -8.608434 6.968295 -14.178797 -1.1807379 9.034844 -6.6577044 -7.7147384 -12.097039 -8.176289 -7.7954607 -2.9265723 4.6676226 6.209357 0.68300325 11.217125 23.96526 4.3845305 -4.0115814 1.5753396 9.6889305 -5.6054487 9.1456 2.534011 -6.4031663 2.5577455 4.0531955 -2.872696 17.130966 1.0436759 0.40468025 10.124319 7.702374 -14.836904 -3.0955105 4.2347574 16.23975 16.129467 1.0760593 -16.276453 4.612488 3.8688624 -11.394911 2.7990687 -1.8511196 -5.5978627 5.80537 -3.1093235 -1.2073796 -5.9542484 -9.7147455 6.2002306 -3.1080487 3.3997293 -1.8864416 5.2392015 1.2388409 12.390155 2.7320259 24.536184 -5.5860786 -1.3836458 -0.5398815 -5.031392 -6.1973953 -16.19948 6.010858 -17.969753 4.8005247 5.799756 -0.7668825 -10.243449 -16.852089 -4.689933 9.8577585 12.422027 6.882438 11.218511 -4.586398 4.9445944 -16.952003 -0.87689483 21.820118 8.404188 5.226633	Perfluoroheptanoic acid is a fluoroalkanoic acid that is perfluorinated heptanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from a perfluoroheptane and a heptanoic acid.
643964	5.511961 17.42872 4.7530003 -10.876084 4.4806876 -22.187567 -1.9373056 12.036153 -0.6879397 7.697563 11.121608 -16.30245 -2.6823077 0.31585813 -1.488838 -6.5091724 2.3234506 6.9540005 -29.775503 7.48412 -14.662947 -14.063988 -5.883396 -22.644953 -11.692982 13.206585 1.1973305 17.740917 -9.674106 -11.520033 1.8083645 -7.111624 -0.4286161 14.641499 22.053864 9.044632 -8.268741 28.61588 -2.6663313 10.367348 -12.378292 -10.932655 -5.1369295 -8.342279 -22.261358 -0.12784596 -3.1613147 8.326908 -2.4859936 19.267967 19.73764 4.9190326 14.584996 10.28232 18.86822 -12.971049 0.7464504 0.9352524 -5.3852506 -8.286211 0.09796557 -23.129877 5.4515486 27.695932 5.8126936 2.528703 0.6959825 -0.51953465 8.6830635 -4.7977457 -0.46790075 1.5190538 -16.976763 14.695707 -2.470432 -0.62362635 -13.202529 16.796299 2.3879778 5.2832494 -14.35614 -8.540567 -2.3628285 11.650371 3.7729552 -0.7695396 14.359625 8.582429 25.606138 -13.197845 3.563098 8.622166 10.29671 -0.7959634 -1.3096108 -2.929079 13.589591 -2.0151403 13.291299 10.019145 16.640474 10.136752 -16.701895 -2.7916706 -12.206823 7.3254566 4.3944497 1.9833654 7.815323 19.823032 -13.2906065 9.592395 -12.14704 -1.8716139 10.26692 -4.185335 -5.115555 7.44801 16.38861 17.557104 24.849623 7.007228 -23.657719 -2.7196312 9.352223 -33.338753 22.450138 23.998102 -2.6765566 17.903069 20.21833 -7.4392486 -14.116128 16.596617 26.713644 -2.0221596 14.078872 3.6899972 31.218977 8.28134 -13.682313 1.8181255 0.14609206 9.698346 31.826519 -29.851639 -11.750294 29.003475 -21.774591 5.331642 14.7569065 3.2678826 -19.907904 4.7789 -10.101439 11.30798 23.524666 25.57941 36.27411 -5.986822 -25.956982 4.9831834 -18.851154 -11.966332 14.855294 -2.0204031 28.362017 18.401714 -16.56928 11.071177 15.0450735 22.863243 2.6237252 0.3757028 -5.631303 -1.8526964 31.49037 13.956291 -19.091148 -19.821012 -3.1862833 2.635511 -13.421374 2.351936 14.454863 5.8886714 1.0920494 -2.744454 9.636506 12.102239 8.106882 27.060995 -0.00567016 -0.32180834 -1.6290281 6.0105515 4.9726605 12.214031 4.548034 2.644181 -14.97016 -4.1037025 11.701341 13.822286 8.0131855 -9.237834 0.9228443 2.677919 3.0196729 10.838424 -5.4582233 -2.5063221 4.372394 -14.812677 -2.806545 2.9410467 -13.860271 -0.14724296 22.521349 -8.109005 -9.803201 5.932737 -9.818597 14.215964 -31.858208 -3.8227613 -13.446208 2.8102715 -8.747052 11.553281 2.785602 7.5600996 -10.445136 -7.154765 -0.9291165 1.6467395 28.151438 -1.4246926 -13.431025 -1.0155016 -2.7475162 -4.29883 5.106501 -5.554149 12.532951 4.271254 2.4105117 -8.127813 -5.111637 9.629154 11.596127 -1.174181 -5.049643 4.7581835 6.4900823 1.5937501 7.929029 -22.841597 -13.594205 -2.6234815 -1.0853257 -12.049921 1.2709907 -8.2971525 14.23481 -3.2845647 4.2727146 -10.314843 15.4483 -8.1555 -8.633197 -3.2342455 5.734605 -0.72326 11.922353 28.06818 -9.955121 -17.654877 15.005709 -3.160172 -3.3589573 -7.1171246 -8.116871 -4.9443064 18.92002 0.31638193 3.0851047 -7.9716406 13.77733 7.6977787 15.643254 -1.8713102 19.333858 -2.5926633 8.1929035 -19.873358 5.4592247 -1.5856738 12.646272 12.3032055	1,2-dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3'-phosphate) is a 1-phosphatidyl-1D-myo-inositol 3-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate and a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate). It derives from a hexadecanoic acid.
118796902	-1.1261343 7.9200196 -3.2730625 -4.2208185 1.8098102 -6.8361015 -10.26558 5.4449763 -2.9884746 4.0320754 7.9865694 -8.549945 1.4935982 11.996082 7.132018 -2.1918008 3.701366 -0.008167852 -13.734612 6.0735807 -8.212374 -2.6355965 -1.8324362 -8.083901 -1.8947735 0.07208225 -1.7604244 9.290497 -1.6891325 -5.670319 -0.83497065 0.28706047 4.9884596 4.8061852 -0.010813627 4.61264 5.3973384 3.6888247 1.7689846 -3.2285743 -4.1039457 3.323821 2.6872137 -7.5688767 -2.4106023 -4.427043 11.023593 -6.0218744 0.9854153 5.075427 8.250735 -0.51075315 4.2585135 4.547078 -2.3032608 -0.9877167 -4.2852545 -8.005085 -5.941683 -1.4740648 -2.8689525 0.15730613 -1.6795107 1.9242752 -1.6061418 1.4812583 -1.394922 0.10506722 -0.68453836 5.522298 -0.11580953 2.6813216 -2.1268313 -0.14622393 -3.88337 -1.354872 -4.8759394 9.355574 8.903942 8.561901 4.0932083 -3.8428535 3.8370109 0.2853183 -2.6746397 -1.0300108 2.4587922 -3.7875817 11.185272 -4.571087 -3.8134036 -11.041396 0.75245255 -1.3200619 2.7625232 2.3352711 1.7564464 -1.0780697 -8.1931 1.1747128 -2.2569678 -6.66307 -6.4178667 -2.506112 5.4158635 1.2104149 2.258262 -5.4707694 1.7595905 2.8617148 -3.5972164 -3.1959925 -5.48487 -3.7048156 8.377069 -5.240508 4.575571 1.1571188 2.7886202 7.292358 4.362825 -2.510981 -9.797105 -1.8225119 10.693106 -8.557913 8.461502 6.992539 0.274313 1.7350178 7.7823114 0.2356241 -11.269515 2.1174674 11.140315 6.329392 -2.6509426 -7.157115 3.3657434 7.3421364 -3.1003304 0.29649657 -0.8161027 6.6535344 12.266187 -11.248203 -2.8949778 3.0441558 -9.60862 3.3378274 12.052145 -6.365322 -16.118784 2.5405724 -3.8223057 0.58460706 6.951618 3.167579 0.4278913 -10.814302 -0.27875623 -1.2209737 -6.1418433 -3.0002205 6.785449 -6.4146953 13.408836 4.20099 -2.631226 -2.911257 -1.7020394 -4.558757 10.694258 -2.8830159 6.3736954 -5.9149714 3.9132512 -2.1792264 -5.280217 1.5329705 9.632157 -0.05673879 -5.3647757 -4.156585 7.1422787 -0.30804664 -9.419757 5.011897 -2.755536 0.9192483 11.501363 -2.3175223 -2.3763897 -4.0901136 -6.035977 -4.23709 1.0010846 -2.6187232 -1.446318 -1.8850071 3.746882 -10.289018 3.2471378 3.5788972 -1.5170715 1.8052883 -1.7769742 -4.3805323 8.949401 4.680041 -3.0754504 11.217942 4.7423577 4.785337 7.917063 3.5859003 -3.8007655 7.4810915 -1.7030771 -3.1920464 5.993772 -15.476716 -9.161617 -4.2787843 -11.341005 -0.2645224 10.192514 -4.198719 2.2154398 -6.35109 2.9792147 14.8653 3.5575886 -4.6950693 -3.5858402 1.1521354 -2.5533369 2.2016945 3.7118857 -0.51624894 2.3492742 -8.645686 -5.0626903 2.1488116 -0.4297824 -3.4270062 5.4488397 0.37523 -6.399954 1.6137025 2.1014194 8.0180645 9.592082 -1.465511 -6.758524 0.5026924 3.2373374 -8.168565 1.4578646 -9.675663 -2.564826 -2.5553987 -8.318445 6.0398474 -10.24544 -1.7162151 -4.31111 -0.17744997 -0.021350352 6.151783 3.105095 -1.0930996 1.7954465 9.9774475 15.853607 -8.392759 5.2561665 6.269244 0.9679392 -1.7057595 -7.7293744 -9.938277 -6.6141667 8.6740465 6.20613 -5.5003324 4.389585 -1.4901841 5.3626747 -1.1254865 2.182794 2.653898 8.222871 -4.627225 3.7239218 -5.8582864 2.4014482 2.1110528 -0.8655946 4.3724465	ZM 323881(1+) is an organic cation obtained by protonation of the secondary amino function of ZM 323881. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a ZM 323881.
70680285	-1.425574 6.540021 2.681479 0.18554725 -0.061815336 -18.051878 1.9548699 -0.6280116 10.419334 2.6519806 -2.0813143 -4.6363606 -7.8310814 5.4758544 3.2958896 -1.1111189 4.0887957 -6.0728 -19.228748 9.014396 -4.662099 -12.301874 -8.062442 -4.8418527 -7.5855494 2.8475323 1.5919862 3.9822042 1.2610478 -4.2973056 0.6474231 -0.031920522 3.7681086 8.000331 13.908062 1.0415627 -3.3121862 7.230959 2.6247313 1.1940303 -10.153641 3.4164135 -1.4242396 1.0739591 -2.7767365 0.63835126 -0.43461365 4.2882133 -1.7559013 16.379517 5.4815197 -1.6737175 7.0887256 0.49814558 12.319579 1.6618129 -3.4835646 7.1279726 -2.2311509 -1.0185935 3.816744 -6.305934 0.5758209 4.619378 -5.7527733 0.288404 3.145743 4.4399 -1.314028 -6.485819 1.7966183 4.324132 -7.2969975 3.2366695 0.77765286 -5.768946 -12.998038 9.342564 -0.9703922 2.6386588 -6.508495 -7.4735603 -3.7883086 2.7420263 3.8846786 -1.922524 6.4998236 2.5324724 4.903962 -2.8659663 -0.9195624 -1.6685119 -0.9396877 3.1115685 -0.85961413 -3.75215 7.197793 2.4465086 -0.24401933 -3.6284323 6.7151732 -1.2916077 -11.022277 -0.33110374 8.421202 3.4565296 -0.887092 1.534431 1.174884 2.3600912 -5.6012955 4.328732 3.8470218 -2.2053287 11.005839 -8.164145 -2.8959012 4.6614814 8.78952 6.178711 7.4919567 1.6259319 -9.339597 -4.422422 3.9132478 -14.847753 12.384516 6.7837887 -11.182084 6.392397 -0.4779908 3.4790258 -8.567387 11.0992 18.447144 3.8218243 5.0032334 -1.9677333 12.332977 10.500662 -5.610282 0.06602147 3.5026822 2.7834535 17.676685 -5.761021 -7.2012362 11.668006 -9.406276 2.0417833 8.244309 2.1433892 -7.105964 2.2596323 -0.056808993 5.672286 15.00003 6.276441 14.494908 -4.409244 -14.802341 1.6479987 -5.684434 -0.6530229 3.9483504 -2.7449682 23.998657 6.1455946 -7.802578 -0.9390985 6.6211104 8.677841 6.7264295 -1.6225601 -1.9241711 1.875392 10.050045 9.226469 -2.714256 0.46019557 -8.131917 1.0362034 -9.982323 -0.42437732 1.5430629 -2.9206295 2.8296926 -7.3596497 1.6257832 -1.6514248 6.817696 4.322524 2.818042 5.0573816 0.50669116 6.1639132 2.3072112 1.6621681 1.3781579 0.47878864 -0.17314392 -0.67905754 4.3437896 10.433722 3.5821328 -0.47486907 -1.3054426 0.7010686 0.49537295 6.674314 2.3796961 -1.0962985 -6.457422 -2.4907746 -2.8146987 6.5796847 -2.384881 -0.16505301 4.39238 -5.606277 -2.0513766 -2.3667662 -1.2373992 7.6268225 -2.873778 -8.492489 -7.624723 1.8569876 3.9471047 2.0319452 1.2483857 2.5637543 2.191485 2.3667426 -2.5347128 1.139114 9.226972 -0.15428795 -9.967084 -4.862095 -4.2261224 -2.785679 -2.856602 0.3903265 6.6528587 1.046877 1.3845483 -5.4863963 -2.1394699 -2.7026532 3.3646894 2.8144188 -5.9866357 5.5152583 6.109404 8.27638 0.6116401 -12.099778 -5.2000065 3.4569247 -6.487858 -4.069262 1.975148 0.6855447 0.5761795 -2.9863565 6.769886 2.6657245 6.6733956 -0.48015666 0.0026065484 1.5095878 1.2097484 1.1414965 11.71503 12.060615 -0.9286071 -5.3884797 4.7261252 4.885545 0.8282405 -3.163213 2.1766536 -0.8878694 7.226122 -7.0220976 -4.765378 -4.002724 9.354498 3.392123 3.5077155 -5.8262925 14.087628 -1.2299565 2.3430026 -11.498501 -1.25319 -4.306386 6.908971 3.2639413	Beta-D-GlcpA-(1->6)-beta-D-Galp is a glycosylgalactose consisting of beta-D-galactose substituted on O-6 with a beta-D-glucopyranuronosyl (beta-D-glucopyranosyluronic acid) group. It has a role as an epitope.
139600845	-0.9459484 3.114903 1.262873 0.4042422 0.55064815 -11.93146 0.4343905 0.97148997 6.1787667 2.6211529 1.6579165 -4.1670527 -4.855661 4.491313 3.554486 -2.738114 0.8368941 -3.5975206 -13.310157 5.849482 -4.806666 -7.3777595 -4.880495 -3.1199763 -4.210779 0.514184 0.62910694 3.363687 -1.5755532 -2.5043247 -0.732982 -1.2310139 1.0462165 5.3996964 7.431929 0.77751017 -3.1500967 5.311852 0.39334807 -1.1806395 -5.318983 1.7342935 0.057624057 2.0843408 -2.772347 0.6998066 1.7950666 1.2615281 -2.1839736 10.137134 3.7691727 -0.45876026 5.9232802 2.01512 5.55779 1.3062605 -3.6908011 4.088168 -2.5261924 -1.6000633 3.250011 -3.1953597 -0.4756279 1.6513463 -4.3657885 0.12982862 2.453664 2.422162 -0.06366107 -3.6290221 1.9617196 0.59176147 -3.1084619 1.7466394 -0.32668796 -3.858762 -8.679558 6.8687506 1.2957175 2.7890306 -2.1465852 -4.641923 -3.0871668 1.4166687 1.0412959 -0.83801174 2.4149778 2.4040656 4.007999 -0.9559945 -0.2374461 -0.5676555 -1.918285 1.8278917 -0.79189265 -1.2442038 7.3815217 -0.14153732 -0.45338142 -0.58661306 1.4722757 0.54910994 -7.675123 0.92405033 4.4074554 1.5769442 -0.32950422 -0.44259065 1.7530105 1.2076267 -6.808049 2.6203122 2.8834057 -1.9136446 6.972584 -2.7836888 -1.2902409 2.1042047 4.015553 5.7968974 6.285514 0.27461666 -6.9012003 -4.3287125 3.33283 -8.420785 8.098103 2.8537228 -4.9166245 4.100075 0.47075486 0.8829098 -4.1353607 6.8820662 9.182483 1.8154093 5.707635 -2.3059654 6.184349 6.3679748 -4.1818156 0.3387939 1.4970754 0.57307607 11.9273815 -1.4865658 -4.5492754 7.6316047 -4.548773 0.15810898 5.7455373 0.047666423 -2.7955072 -0.67789894 0.47294155 3.4941094 7.9681787 2.867441 8.004633 -1.2451229 -7.502118 1.0350968 -5.047612 1.2806554 2.614162 -2.4641364 12.711264 2.7427318 -5.620071 -0.7407715 5.7693815 5.882547 4.5769672 -1.305567 -1.4236002 1.734556 7.292296 6.7570157 -0.3262897 -0.02064468 -4.8375587 3.9860985 -5.497736 -0.21123579 0.84262884 -0.3819889 2.2094512 -3.3145137 1.5550952 -0.43882188 4.282902 4.3257275 2.3131084 4.125486 -0.5393341 1.9490294 2.2311158 1.2214097 -0.119822495 0.032324985 -1.4460254 -3.4945087 4.414053 6.785915 3.5011828 1.0559703 -1.3425477 0.07933855 0.8780906 5.305189 -0.43827567 -0.8212177 -4.6247706 -0.66296744 -1.9224099 3.221256 -0.48941737 -1.0070972 1.1206739 -3.4988897 -2.3624504 -1.3968369 -1.9941647 4.6871696 -1.2713095 -6.1891623 -3.7202418 1.5639287 3.0749402 1.4252679 0.71686256 3.3512733 1.8073196 2.4172409 -1.4414979 0.01579833 6.354781 -0.3122969 -6.8487144 -3.2786486 -1.7393106 -2.3946557 -1.3734124 -0.17878972 3.3361402 1.8618658 3.0545247 -4.186923 -1.6096232 -1.4921904 0.88194585 2.7027194 -2.014062 2.718962 1.5024898 4.109248 -0.34168983 -7.214979 -2.8993988 1.2001603 -2.3673756 -2.918286 2.3026705 0.6534683 0.69771385 -2.9616835 2.9940293 3.001077 3.2194514 1.7357668 0.7656902 -0.42667526 0.6076919 2.9059777 8.744745 6.3765025 0.801996 -3.7813315 4.6266713 1.6015693 -0.78090954 -2.7722006 -0.9665024 1.4037927 7.0359035 -5.7402725 -0.4884895 -2.9545784 7.127201 2.6899688 4.2674446 -3.8108087 9.204571 -1.1279017 1.6012688 -6.4304466 -1.559097 -1.5600398 5.1798134 2.6151204	D-glucopyranose 6-sulfate(1-) is an organosulfate oxoanion resulting from deprotonation of the sulfate OH group of D-glucopyranose 6-sulfate; major species at pH 7.3. It is a conjugate base of a D-glucopyranose 6-sulfate.
105162	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Fluorine-18 atom is the radioactive isotope of fluorine with relative atomic mass 18.000938. The longest-lived fluorine radionuclide with half-life of 109.77 min.
70680282	-4.956355 8.111126 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.083271 6.551408 0.10824731 -6.486122 -11.610264 6.092765 6.210119 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366787 -15.0478115 -6.944566 -10.333953 2.3519666 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.1664486 4.099534 11.65404 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.8342877 -13.337428 6.024906 -2.0362947 1.4981011 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.35718 9.783367 -4.093353 13.600583 3.2138393 20.038912 -0.41594732 -4.75175 13.490627 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957154 4.747697 -0.79038644 -8.881934 -22.732826 13.487684 -0.31028917 2.82367 -13.293354 -9.887864 -8.037347 4.248757 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266824 -0.3122954 6.442786 -2.9663703 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958443 -0.9578761 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.157319 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257682 0.54571223 7.1940475 -17.730225 22.747011 26.900908 5.0258827 5.823395 -4.662907 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.0942955 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.943604 35.48847 10.67499 -15.675986 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779518 1.0429623 1.3834078 -4.3403482 3.0244102 -10.050365 5.018941 -0.652699 9.544186 6.772223 3.7283998 8.288074 0.8703673 9.529584 3.0175488 1.7790236 3.1550963 3.242601 0.31477755 -2.7119968 6.910839 17.615334 6.106352 -1.4076209 -1.6065607 0.8984368 -0.24386126 10.032387 2.6191208 -3.27968 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291823 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754896 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563262 5.1177063 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.8686614 4.464239 -8.240436 -9.28871 2.9734006 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329235 1.51759 0.6351233 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658255 9.897804 9.07403 -0.8350575 -2.4357896 3.9907255 0.6903733 13.142957 -12.096895 -7.104081 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.48164 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide comprising a sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose and another N-acetyl-beta-D-glucosamine connected by (1->4) linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
449094	-2.6729457 2.9476416 -3.565532 0.7090273 0.046989173 -2.9405704 -4.761274 1.1624765 -0.8383892 1.2253835 0.23366266 -5.605975 0.60438234 5.1469045 -0.8065268 0.9436722 1.6084459 3.6306496 -5.4277177 2.1765156 -4.1145597 -0.22860542 -4.6284065 -3.8039353 -2.4099078 1.8637643 -0.49115327 6.0044026 -3.709181 -2.3400402 0.25751024 -1.2752124 2.2593837 2.6170433 2.7516513 -0.046948425 0.519799 -1.1673542 -1.0172486 -0.21011198 -0.8137818 -0.30963373 0.33643913 0.45631665 -3.6672494 -2.450646 2.943638 0.6142765 0.5696505 1.0369687 2.1773276 -1.3006366 1.9852003 1.1494001 -1.7966117 -1.1075412 -0.39678857 -0.58483803 -3.1386905 -1.3855972 -0.54596066 -0.37886006 -0.053694874 3.669089 -1.755859 -0.63789517 0.9813166 2.7686622 1.3613425 -0.28852597 -1.8557096 2.9820194 -1.6706401 -3.4829962 0.97927207 -1.1191943 -3.6497269 5.1292167 4.4072037 5.329629 0.7958559 -2.7825954 2.3494284 5.690401 -0.20936579 -0.5402527 5.5338783 -1.1207556 6.8424287 -4.403801 -1.7555534 -2.3201249 -0.91081077 0.5927765 -3.610605 4.217486 -1.4605048 0.9949763 -3.1628604 -1.2463459 -2.8453963 -2.4128745 -5.951632 -1.2232679 6.37057 -0.56971246 1.4673165 -3.5118303 -2.288837 6.5406985 -1.5497555 -4.211437 -2.359952 -1.0273557 7.032477 -3.244867 2.92224 1.138079 5.656697 4.653153 0.38544533 -1.1632847 -6.828529 -1.0731033 6.1324863 -5.5442195 8.4925375 3.0180051 2.867735 5.0152793 5.0806227 -1.7514622 -6.0826483 3.9270604 8.422175 1.8390378 3.7377174 -1.5914474 4.139755 6.437296 -0.027262554 -1.8102081 2.3128953 5.829463 5.402955 -1.4027289 -1.2326956 4.4797215 -4.8655896 -0.04981247 2.2579193 1.413652 -9.581648 -1.605461 0.012941688 -2.4600492 6.312722 0.6438121 3.5583255 -4.9321313 -2.314743 2.6306944 -9.285063 -2.37016 0.14398038 -7.3669915 7.0115976 2.913524 -1.7500509 -4.1278987 -4.018774 0.14187872 5.937499 -3.2960892 0.34836853 -3.3105423 -0.23476264 4.85162 -2.1583407 2.1307664 1.6840861 -0.3224548 -2.0582771 -3.1620975 6.43 -5.0271764 -0.25140187 3.8622203 1.1511104 0.18718472 9.078877 2.4475274 2.4859521 -1.8845701 -3.7945547 2.224558 0.15628783 -0.73932993 -0.24322641 -0.5623416 3.4855466 -6.2540665 3.2099624 2.532305 0.84085286 4.800166 2.4007301 -2.1083834 1.4122785 4.1483116 3.9970484 2.3503091 3.031466 2.2449784 5.0508895 2.277568 0.7605226 -0.107735634 -3.8327365 -0.3386073 5.0238647 -8.982199 -3.6204822 -3.0222106 -5.415562 -3.5183964 1.1920475 -4.803479 -1.2500398 -2.02099 -3.5509198 1.2168477 2.1332176 -0.34911612 1.0473237 0.9976765 1.6931115 1.0300217 2.6467037 -0.1779784 0.5551758 -5.791889 -5.0464587 0.25201637 -0.40800217 -2.9398363 2.4866214 1.4885186 -1.4796534 0.73590374 7.331275 3.4749691 0.25413367 1.1718317 -4.942308 4.3845196 4.2909126 -7.3979855 -0.3927328 -2.7197607 -3.223036 -2.3092387 -5.664185 1.2082624 -5.675558 -0.88972 -0.8676207 0.55629605 3.3866153 3.2736971 0.14951113 -1.772253 -1.7625039 5.714069 6.53506 -5.327995 1.5141101 -0.2799098 -4.3675647 -5.3674383 -6.148035 -3.8823354 -5.1426244 2.6489596 4.2171297 -5.6681643 -1.7845122 -0.21679132 4.4529896 -1.372363 1.0392768 -1.829359 6.289958 -1.1024344 -0.0042919368 -3.3127308 2.2886019 -1.3696694 -0.46088505 2.6243901	Cyclo(L-His-L-Pro) is a homodetic cyclic peptide resulting from the formal condensation of both the amino and acid groups of L-histidine with the acid and amino groups of L-proline. It is a metabolite of thyrotropin-releasing hormone (TRH). It has a role as a human blood serum metabolite, a dopamine uptake inhibitor and an anti-inflammatory agent. It is a homodetic cyclic peptide, a dipeptide, a pyrrolopyrazine and a member of imidazoles. It derives from a L-histidine and a L-proline.
5284649	-1.7545468 3.1188073 -2.0385554 -3.4158025 0.9602415 -7.869312 -5.6287208 3.8688312 -1.5415647 1.629272 6.456903 -7.578147 0.6219234 9.823376 6.4554753 -0.99253 5.060257 0.9921143 -10.417513 4.1369042 -4.1768417 -5.870892 -0.043984935 -5.869194 2.8851583 -0.96730304 -0.8750147 6.9783936 -3.0798419 -2.621497 -1.0926505 -0.28792995 4.221699 2.8261313 0.39609683 3.5653038 0.78051335 2.2359447 0.43416038 -1.5492051 -1.1575158 1.9115876 0.8668448 -6.593003 2.2295675 -2.347938 8.175559 -3.570546 0.9126804 6.687197 5.9434295 0.64292586 3.1196556 3.890235 -2.7642808 1.6187893 -6.3645115 -5.297964 -3.2718666 -0.33512503 -2.6729972 -1.8177981 -2.027182 0.4072754 -1.4308546 0.43972778 0.7787419 1.7761362 -2.032693 4.9913063 2.5719252 -0.69277734 0.14580035 1.2281549 -2.4441245 -4.741091 -6.05398 9.789373 7.5423765 7.3503857 1.94426 -4.5549035 0.6313508 -0.5527575 0.3385768 -0.5612755 0.53105736 -2.2599702 8.909194 -4.0185943 -1.5565665 -7.655316 -1.2696754 0.0022570016 1.9055753 0.7432388 1.0705777 0.49570245 -5.930633 0.60831606 -2.1179783 -7.0432878 -7.0657573 -2.3634427 6.450258 1.200418 -0.27241492 -4.773082 2.4906352 -2.1307914 -4.4921904 -2.3732767 -2.857478 -0.6785444 7.8209786 -5.03146 2.1185296 -1.7656682 2.18652 7.843389 3.6116288 -0.4139576 -5.6739564 -2.1153338 8.22546 -5.916257 3.9417737 5.8593836 -3.1396046 1.6159012 3.3249285 1.5884885 -6.550516 -0.27113503 9.602144 5.2665596 -2.4100578 -5.101515 2.0838332 7.1843624 -3.0354536 -1.7171029 -1.5010629 5.4860506 9.855083 -6.241759 -1.019503 0.3002685 -6.6673584 0.55670255 9.637195 -3.69017 -13.249306 2.6914375 -3.5863516 1.5716301 5.4183173 0.7965001 -0.7224286 -8.455861 -1.345525 0.106055275 -1.8783219 -3.8457794 8.437051 -2.6894379 10.795323 3.6478648 -2.2239108 -4.870321 -0.52880967 1.1729242 6.687455 -2.3018148 1.6238364 -1.9512386 3.8205707 -0.05984246 -4.287433 3.5030098 5.5307236 -2.3862793 -8.869659 -3.238767 3.2436082 -1.3430637 -5.500539 3.2100146 -1.6619546 0.9070695 6.323 -2.1104543 0.58804613 0.50942945 -7.2948403 -1.8456442 4.8820095 -1.3866376 -2.849393 -2.2455933 1.0488431 -9.858343 1.944492 3.134844 -0.8966564 0.60136175 -1.0438539 -1.9369516 5.8855853 1.8973784 -1.5241855 6.9806924 0.81566715 0.16684127 4.527428 1.2766938 -1.631108 3.7485328 -1.8258661 -4.444874 1.713714 -8.575946 -5.924211 -3.4192495 -5.871773 -0.5528355 8.072309 -2.8556397 1.8473445 -5.2447042 3.1380918 8.773804 3.498618 -2.3611684 -5.0647073 -0.7258602 -2.942564 1.6988646 1.0072645 -3.1083107 0.78959197 -6.350847 -5.734542 0.573661 1.4586618 -2.744774 3.354986 -0.2086623 -3.5295959 1.9735024 1.9073623 6.0160275 2.8727922 0.12498635 -3.9602337 -0.5248973 2.889051 -5.512609 1.1459076 -6.9151435 -0.68227327 -5.058377 -5.479324 5.730598 -8.047697 -0.421636 -1.4764401 0.76452637 0.23568878 5.6240516 3.5751753 -2.0732143 -0.51889294 9.839332 9.956309 -2.4135556 4.088116 5.221375 1.5940814 -0.4121187 -8.210978 -7.227772 -4.026721 7.1286597 4.643501 -5.2607274 3.2241344 -0.153377 7.6939116 2.142304 0.40609002 1.4030555 6.9575 -1.5540332 2.166382 -4.7701902 3.2788339 -2.171536 1.5565653 4.2912107	4',6,7-trihydroxyisoflavone is a hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 6. It has a role as a metabolite, a PPARalpha agonist, a PPARgamma agonist, an anti-inflammatory agent, an antimutagen and an EC 1.14.18.1 (tyrosinase) inhibitor. It derives from a daidzein.
71668267	-0.6425954 7.755157 -1.0583417 1.3749583 0.5600506 -10.950811 1.4957211 5.0251436 7.4941254 1.1175874 2.3769681 -6.5570807 -2.634797 10.304935 1.6133759 -1.6313736 4.010648 -0.9349098 -15.221462 8.466164 -5.432986 -7.3408527 -7.545538 -3.4950182 -6.0400596 0.2706221 0.22602771 5.923509 -0.41205418 -5.2102375 0.4198469 -0.47554076 4.376561 6.229406 9.248896 1.9327193 1.6249359 4.9125495 -1.1829621 -2.2455976 -3.464571 3.5151432 -1.5734526 -3.365925 -4.937359 0.13168305 2.522523 0.7842912 1.8302937 4.322417 6.315094 -2.870102 3.8684413 3.3955479 5.7203174 -3.1387784 -2.6376784 -1.2883732 -5.3989425 -2.6265697 0.24772504 -1.8520774 2.1640108 5.776629 -3.5716183 0.99321276 0.47979724 4.202071 1.4407108 -1.468242 0.7183408 2.175564 -6.129277 2.0768604 0.27143168 -2.243382 -9.01611 7.6125107 3.017905 3.8705392 -1.7307374 -5.721113 -0.29409906 2.458456 -1.9654638 -0.9804944 7.1729093 1.4481151 5.8254547 -4.9618855 -2.5569382 -0.7913579 2.0568545 0.95257556 -2.6931448 0.6756183 5.884172 -0.07618897 0.8474331 -1.5022365 2.8737195 0.13190457 -9.643924 -0.47957832 4.670931 -0.18329258 3.2202432 -0.92815274 0.9309012 4.5828996 -4.190013 -0.60789204 -0.10183743 -1.9827491 8.458887 -4.373968 0.08224894 0.33481053 6.1812243 5.3860393 6.1865945 0.58008343 -11.139863 -1.4296544 4.7922783 -8.667412 10.671012 5.325678 -2.9843488 6.4364448 3.375378 2.4651482 -9.457051 7.9224076 15.26518 2.4358487 7.201128 -0.6806121 8.887145 10.354555 -0.25987533 -1.0614974 1.3070803 4.309111 13.506235 -3.8630936 -3.5374913 9.9933 -8.218842 1.0137279 7.9643917 1.393224 -14.125592 0.18839857 -1.7181382 2.5259347 10.44178 5.154624 8.326895 -5.607125 -7.381886 1.3089799 -10.79609 -1.3256148 3.3418157 -5.9708405 16.063602 4.300403 -6.5682874 -2.7764332 3.4298055 4.4108267 8.076576 -3.0880792 -0.28210664 -1.8119496 7.8445945 5.122863 1.6145217 3.8222017 -2.8189402 -0.24559626 -4.4659104 -1.3755524 4.908687 -4.1687727 0.6824116 -1.547571 0.44342366 -2.301878 6.6256704 3.1611052 1.3000689 0.18997848 -1.9903624 4.706419 1.722162 -2.0246642 -3.042676 0.7145225 -0.036319822 -4.690044 4.5783033 5.4589324 4.0838013 3.1607656 0.7105672 -2.3336868 3.2969127 5.4358406 3.466039 1.596013 -2.1498375 1.9207635 -0.17049384 3.768475 -0.64499944 3.9089231 2.0759666 -3.7080932 -2.2903948 -7.2492805 -2.8852103 2.496305 -4.210885 -6.601706 -3.061122 -2.1794615 0.7938071 -2.8967972 0.90031254 3.8859785 0.21760458 2.403553 -3.536519 -1.2840203 5.0932713 -0.67893255 -3.7987344 -2.342672 -0.352907 -5.629624 -4.643822 -1.0443819 5.256242 -0.52802294 1.4388433 -2.6660848 -1.2673922 -1.3605467 4.3429923 3.9777856 -0.3064091 2.72612 0.27624488 4.8213606 0.5840752 -10.110059 -2.8000867 0.40933412 -3.0847096 -3.4868302 -2.7002392 1.1724278 -1.583904 -1.7908612 2.894928 0.39185974 1.9014745 -0.42585528 2.4797828 0.16209918 1.7554208 -0.26701555 9.061048 5.7692814 1.2155601 -4.079732 0.9978423 0.26421532 -1.1621332 -3.9381893 -3.929965 1.7234147 4.5732684 -6.8116946 -1.5937198 -2.4857683 5.6097527 0.93041015 0.5381228 -4.6615005 10.477025 -3.2786736 1.129679 -6.4364533 -2.4477923 -0.3253924 3.6664126 4.03886	N(1)-methylpseudouridine 5'-monophosphate is a C-nucleoside phosphate consisting of N(1)-methylpseudouridine substituted at position 5' by a monophosphate group. It derives from a pseudouridine.
5362585	2.869243 5.934613 2.7711456 -8.913815 1.8924229 -6.323273 -3.3917854 7.0843267 -5.715607 3.8759172 6.415235 -9.577287 0.31199184 -4.815838 -2.7648942 -4.3272557 -1.9911225 6.423116 -11.401108 -0.6818481 -6.715614 -4.2506514 0.33071768 -15.267446 -2.828092 8.371456 0.711535 8.902909 -6.8928895 -6.129306 1.9316906 -6.5060177 -2.1620228 6.545025 7.7914085 6.866138 -6.5315795 17.085777 -2.8599277 8.215289 -3.5464573 -9.793411 -1.141967 -3.199676 -11.236444 -0.6228029 -3.671954 5.3659964 -0.95050734 9.368389 8.412868 4.863534 6.681 6.161006 5.7212396 -8.440367 2.856433 -0.94368964 0.42342424 -3.748054 -2.4289174 -13.461271 2.2119207 14.901658 7.21652 0.35811245 -0.1240876 -2.0591803 4.0127974 -1.2387803 -0.89971626 -1.758538 -5.209188 7.4390903 -3.149282 0.24456559 -1.5779153 7.5263057 1.5824504 2.2078261 -8.729083 -2.4458885 0.75925446 7.858048 3.3179917 -0.7066924 5.4415164 5.2704425 15.515649 -6.96012 3.1837254 7.2813334 5.774277 -1.3255087 1.5801755 -0.8481349 2.0803225 -0.29223904 6.4465322 8.875231 6.967489 5.247055 -6.237091 -1.5149577 -10.459212 5.612318 1.5603257 2.9528294 3.8486383 10.383058 -4.956488 6.181854 -9.2999525 -2.1243417 2.4509103 -1.2493321 -2.6389532 4.969392 7.10447 10.606628 13.225211 4.9915032 -9.643733 -1.370865 4.20079 -16.401958 8.07267 12.665152 1.7683966 7.286234 13.26402 -7.700618 -4.8356676 5.6952662 9.107741 -2.5457375 4.9388285 4.181616 16.574137 -0.69928 -9.424931 1.2065338 -0.00032387674 5.8809767 14.402962 -18.47321 -6.0460896 13.37112 -9.785608 2.5889924 4.7682123 0.3842005 -8.191445 3.5440373 -6.654472 5.0329313 8.460353 13.333845 18.180458 -0.97857267 -12.228187 1.9801297 -7.1563816 -9.048353 9.358613 1.6150964 8.985648 10.497544 -5.9538975 9.584904 5.6536183 10.74889 -1.4058588 0.3707408 -3.6136866 -0.63374335 16.936071 7.1968174 -15.216409 -15.904828 1.0570043 1.2127242 -6.6490393 2.2159061 8.557774 5.3330145 -1.8142304 1.5235429 6.5876684 10.722192 2.903263 15.309759 -3.8351302 0.10145933 -0.70065606 1.4251444 1.561228 8.859762 5.8976254 2.0967824 -8.279576 -1.4870473 4.2904105 5.1640368 2.6152897 -9.7212715 0.54488987 0.48900628 -0.34084633 1.7985528 -4.5413384 -1.2286545 6.2989607 -10.791901 -0.55904615 -0.595076 -8.925778 -2.1579368 11.404106 -4.869767 -3.9821818 7.1074505 -5.8354034 6.7802243 -22.24013 2.2177668 -5.9854283 1.8223007 -8.012177 8.883137 0.55198246 2.8989909 -6.61902 -6.241026 1.1753656 0.5735645 14.096547 1.0203913 -6.27526 0.88651854 -0.85934246 -4.040428 4.630656 -3.5248504 5.716282 4.3395443 2.539219 -3.0427139 -4.391725 9.107962 7.381327 -0.7819791 -1.800401 1.8479471 1.7546066 -4.5408325 7.0586276 -9.992789 -8.056426 -4.223544 1.76222 -7.49298 0.43766135 -5.59161 7.0534644 -0.717869 0.43389198 -8.229037 9.254966 -4.5253005 -5.75539 -4.31315 0.924829 2.7211616 2.529702 14.569462 -5.647073 -6.7616897 8.918921 -4.4671283 -6.28084 -1.6240829 -3.5693798 -3.1600797 11.29394 4.1174593 2.107155 -0.89503926 8.181286 6.5431647 10.166858 2.5888438 8.8468485 -0.73091644 4.6298623 -10.249012 6.2355595 -1.3031207 5.8438354 7.0641475	1-behenoylglycerol is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of docosanoic acid. It has a role as a plant metabolite and an antineoplastic agent. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and a docosanoic acid.
23584200	0.5979211 3.5184007 -4.0868535 -5.6428127 -3.9553044 -5.666085 -7.1158037 5.0820136 -0.30468872 7.6872296 5.269838 -6.821615 1.9320002 10.271542 6.4907203 -2.280176 8.856932 0.41928566 -11.465713 0.4954318 -3.0890827 -9.543507 -7.1798015 -7.397251 -4.488685 -0.19804294 -0.71786535 17.660357 -2.7527099 -6.5891924 0.6965298 -1.6087166 3.4777722 4.8379817 8.181186 4.235736 0.5661087 5.752052 -3.2689633 -1.662386 -1.4859445 0.47612774 7.2433453 -6.606207 -2.9643703 -2.5202467 5.10155 -2.3052907 -2.1856651 6.2116385 8.941248 -6.290841 8.666801 6.544843 2.9891334 2.1143925 -4.0172777 -0.51910996 -1.2447659 -4.1543636 6.038597 -6.7552724 -3.0364323 10.16741 -3.450378 0.6260663 2.9790273 -1.275908 3.8335443 1.2092568 1.6735415 2.5635772 -7.2111125 0.73726106 -0.36992714 -2.4428241 -5.6008453 8.96297 8.35051 1.8379648 -3.2249606 -2.0200615 -0.1592015 5.5595765 1.7852614 -4.281992 2.5612803 -5.4314957 12.0749235 -4.029444 -0.10503012 -1.5113775 2.6240366 0.19504686 -1.4004015 1.7752439 2.8372343 0.03259264 -3.531569 -2.5560505 1.5033126 -7.6703825 -9.627806 -3.9334772 2.7875736 5.610173 -3.3136425 -6.0079184 2.2584057 6.590937 -5.9321275 1.9070541 -5.081019 -1.6058673 4.620324 -5.52345 -1.0962456 1.847871 7.324439 12.442398 6.2581673 1.2956672 2.2862494 1.4775145 7.78852 -14.550759 9.815957 8.037119 -4.0345197 8.705169 5.5605597 0.31348652 -12.010416 3.5229146 12.471628 4.14282 0.011969882 0.937602 13.441478 10.660237 -6.811736 0.23117423 -0.66018057 6.1341004 5.475203 -16.993282 -4.667009 3.2079682 -12.990947 1.7755315 -2.0822718 -4.9277873 -14.368049 5.258486 4.3128715 -1.795757 7.651447 6.521723 9.507879 -6.471131 -9.170453 1.8719846 -2.9817667 -8.1869335 -1.3546364 -2.308335 6.8414474 6.555916 -6.986161 -1.9947433 3.3364623 7.052475 2.4460554 0.54168075 -2.9611237 -3.921134 5.4322805 7.481992 -5.508973 -0.3114323 1.6950805 2.0769517 -9.7812195 -2.8772683 7.813635 2.2235138 -8.50247 2.85969 0.8218443 2.2077637 6.6620617 5.929352 3.116407 -2.3690808 -1.2480123 -0.42658705 9.23721 -0.40395534 2.1595855 3.8630323 1.175417 -4.080934 5.890088 7.946754 0.4638179 0.8409607 3.8812416 -4.283711 3.8239589 4.4015274 -3.8146753 5.6454096 -0.8931928 -9.193506 6.531095 0.36416596 0.657773 -1.1952152 2.6154327 -1.3206607 5.2196765 -0.3503146 -8.701957 0.98786306 -6.8143115 -0.9491883 -0.32125488 0.8100287 2.616408 0.9874408 1.9402592 4.163817 3.0739558 -6.1232343 3.1602979 2.7383585 1.186442 -0.7407141 -3.282799 -8.13063 -2.1748888 -1.8667961 -5.4474163 0.9071568 -3.6414661 -1.1545659 2.8689575 3.2125041 -6.3053317 1.035694 3.8590183 4.2288704 2.8396451 1.668726 -1.7361225 1.1978192 7.351843 -6.171903 0.38586017 -5.320446 -4.793486 -6.4344454 -5.953495 1.0972581 -6.908628 0.5097292 2.1016881 1.8098743 3.9938323 -1.1525304 -1.1983726 -3.227882 0.5544449 12.681711 7.677444 -1.838844 -1.0045265 5.4477973 -0.8074415 -2.8722706 -15.913 1.7887826 -5.7224402 2.2581482 4.739962 -6.8034883 -4.902308 -1.1309688 11.007959 5.257683 7.1445923 2.3149407 11.559079 1.2304833 -1.0720762 -11.467552 4.1654663 -0.023598358 4.4253263 7.0919337	Callophycoic acid A is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine with an isolated double bond between positions 6a and 7 and is substituted by a bromo, a carboxy, a 3E-4,8-dimethylnona-3,7-dien-1-yl and a methyl group at positions 9, 2, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, an organobromine compound, a cyclic ether, a diterpenoid and a dibenzooxepine.
188979	-0.3415634 1.6613921 0.56047475 -2.396402 -1.7225091 -2.8702283 -0.20328951 0.5803256 -1.4792079 1.0164555 1.800958 -3.169929 -0.07672988 0.08476044 -0.7000097 -0.6751108 0.445713 -0.73200715 -3.59891 1.6717713 -2.1018746 -2.1608002 -0.60746485 -2.6728916 -0.9829654 0.24695817 0.68281466 1.7701975 -0.88534325 -1.9926414 0.096655756 -2.1875188 -0.84687394 2.0512743 2.1430554 1.8359783 -1.2952914 2.7544053 0.5179482 2.1061072 -1.2243156 -0.3705811 -0.3695624 -1.1233953 -2.0965514 -0.0032718927 -0.25450638 1.6634123 -0.68639594 3.4233007 1.7143286 0.9647493 0.5194104 1.6055559 1.1782596 0.126391 0.5482825 0.9024731 -0.5734931 -1.3358973 -0.47583893 -2.7617974 1.6558362 3.4066362 -1.1092947 1.3307182 2.0692675 0.28918898 0.5697276 0.52875066 -0.016851723 1.7134527 -1.7480155 -0.57689536 -1.0129775 -0.7868764 -1.3577824 1.6819677 -0.043129638 0.93955153 -2.1259825 -0.5092068 -0.5221383 2.1739402 1.7997317 -1.5296388 0.27625933 1.1695541 3.4000378 0.16265152 0.4022773 -0.003927782 -0.4252168 0.79958904 0.13777635 1.686672 0.18456756 0.82771325 -1.1864072 -0.17523202 1.3922879 -0.15921122 -2.0619571 -1.6048938 -0.9709605 -0.2801443 -1.3726374 1.5971632 -0.37364772 0.9103344 -0.83554316 -1.4861037 -1.9329894 -0.8363185 0.5178199 -0.5964683 -0.20687716 2.3425853 1.3072945 2.1244442 1.1550004 0.99657303 -2.2352636 -0.4492293 0.6709625 -1.6914446 2.57335 3.1756847 -0.7004833 0.324341 2.498168 0.6066793 -2.7809505 2.2703846 3.0490236 0.35089296 -0.10843746 0.3266586 5.3513904 0.083712846 -2.0376248 0.18277204 -0.32501757 1.8884071 3.9084318 -4.0820055 -1.095947 1.9785067 -1.2003908 1.3979826 -0.31186748 -0.44174844 -3.6814358 1.0820156 0.545204 0.16114782 2.9974368 2.2401233 3.0756617 -0.8377455 -2.9769433 0.18352386 -0.7402697 -2.1355872 0.4079035 -1.3325437 4.2418003 1.6547675 -1.897299 1.0293537 0.2555238 2.6932967 1.0214921 0.46918875 -1.523132 -0.2066251 4.4479084 3.405246 -2.4398394 -3.345752 0.67821455 -1.0672281 -2.6970425 1.2009784 2.1692278 0.4893639 -0.92462707 0.5024977 1.5313131 1.3972067 1.9333462 2.8218715 0.53518623 -0.78724927 -0.03328646 0.16665462 2.0241928 1.1287318 0.3608868 -0.25793302 -1.0644503 -0.19407418 1.2250242 2.2930923 -0.23789126 -1.0369247 0.5849392 -0.05890958 1.065355 1.6569754 0.44142067 0.17338265 0.348097 -0.64919156 1.2959715 0.51675034 -1.8783897 -0.6415017 2.502572 -0.7479056 -0.8642794 1.3287604 -1.7320145 2.6368005 -3.913463 0.28364947 -1.5706177 2.047636 -1.5495646 1.3921765 0.83251053 0.91018903 -1.2619084 -1.071266 0.9377859 0.19824713 1.6412035 -0.04463079 -2.0669422 -0.8115241 -0.57716346 0.15478027 0.7968276 -0.47231814 1.3190986 -0.72013235 -0.70127255 -0.90795505 -1.8698025 0.31291127 2.0479765 1.1333212 -0.8820019 0.61452055 0.08450264 -1.3715109 1.4151282 -1.2237405 -0.32280952 0.15331227 -0.13280694 -1.9557986 0.24352366 -0.64665014 0.5995483 0.45539358 1.8351283 -0.2831838 2.1319005 -1.4674944 0.07130973 -0.46057937 0.15436497 0.6366557 2.3476934 1.4937688 -0.8883468 -1.0591153 0.5798875 -0.7227232 -2.1795862 0.618348 0.41917056 0.7189323 2.6476166 -0.46308315 0.45068517 -0.21494547 1.9602106 0.62989277 3.3409991 -0.8683896 2.4011352 -2.118476 -0.48645774 -3.048259 -0.520264 -0.4482384 1.6367416 1.9086903	2-ethylhydracrylic acid is a branched-chain saturated fatty acid that is butanoic acid substituted by a hydroxymethyl group at position 2. It is a metabolite derived from the isoleucine metabolism. It has a role as a human metabolite. It is a short-chain fatty acid, a branched-chain saturated fatty acid and a hydroxy fatty acid. It is a conjugate acid of a 2-ethylhydracrylate.
8534	-2.7499666 4.1892734 -4.3545923 -1.8181313 -0.07785183 -8.269142 -4.263198 2.611087 0.1503976 0.8945003 6.9124737 -7.1068177 -0.7316519 8.305128 5.8312626 -2.1022725 3.8751473 2.3232133 -10.886251 3.2468383 -4.5096397 -5.1280174 2.1690643 -4.29021 2.131378 -2.3379495 -0.90847635 7.1560655 -4.1862264 -4.045816 -3.1391113 0.2802804 2.3731666 4.7657304 0.35320738 5.887189 -0.6645645 2.0187914 0.70751673 -1.6940987 -0.48758096 0.28507107 0.94297206 -5.867983 -1.0244766 -2.1188617 8.4074955 -4.7210507 -0.097839616 5.641243 5.6824694 1.9001164 3.9404712 5.5438743 -3.5284753 3.724971 -7.440397 -3.5463278 -3.815289 -2.0623949 -1.0512233 0.09355715 -2.2453918 -0.14075595 -4.7028503 1.0569386 1.6365649 4.4132967 -2.8642635 7.205966 4.011834 -0.8570235 0.07280111 -0.39269298 -2.1735437 -5.4285455 -7.0183773 9.836351 10.544584 11.100474 1.9439199 -5.0799522 -0.15449736 2.234386 -1.4830097 -0.6917626 -1.7763871 -3.051597 8.424267 -3.0648324 -0.76177573 -6.279023 -3.4975524 1.2958577 0.95731366 2.5753496 3.978807 -1.1510216 -5.3617296 1.8871866 -4.256678 -5.2727814 -8.862313 -1.0240192 6.6646647 -0.2800709 -2.127036 -3.5145075 1.5979112 -0.94419694 -7.3222895 -3.2197866 -1.3346955 -2.3914251 6.107631 -1.8064389 2.0277543 -0.5255898 1.0123074 8.893062 4.741547 -0.88382095 -7.23235 -4.430826 9.316236 -3.8006535 7.21689 2.4040394 -2.0056214 2.5593357 4.3289876 -0.27369222 -6.7901 1.128655 8.863135 4.1384044 0.5089767 -5.7832103 2.00037 8.343519 -5.179858 -2.2904298 -2.7785664 3.496896 9.952069 -3.664667 -5.0636344 1.2259066 -5.773018 0.07664585 11.138862 -6.177749 -12.204471 1.6490611 -1.9873385 0.7728685 5.9100075 -0.19157693 -1.9522862 -6.393364 -0.069719225 1.5179648 -5.4871287 0.35706687 6.100776 -4.496901 10.711559 2.9582329 -3.269556 -5.9963403 0.60657847 0.035525694 6.3713884 -2.7944102 0.7447777 -1.082657 5.8846245 1.7074947 -3.4061248 3.2043052 4.3104115 0.47262153 -7.3097963 -3.2244225 2.8930292 -0.5757371 -6.44014 5.8993278 -0.49035132 -0.43367684 4.998246 2.0002756 3.0148242 0.20197478 -7.1699142 -3.810798 5.5609136 -2.3189673 -2.0481722 -1.4246482 0.48161435 -12.183619 4.233725 4.594326 1.5025499 2.970457 -0.5245988 -3.11902 6.2315664 2.7860997 -1.7055035 9.591944 0.61024964 3.1305623 4.916736 0.16254407 -0.2963717 2.8718605 -1.7673503 -3.5399153 0.0629609 -7.633399 -4.577341 -0.7659783 -4.9541454 -2.638774 7.1909847 -2.3899117 3.9308426 -5.1496563 3.905418 9.959899 2.9915354 -1.1544445 -2.9841633 -0.11077304 -1.5905535 -0.16404654 0.75728893 -3.208164 -1.2580228 -8.285278 -6.463147 1.037659 -0.21348195 -3.6110344 6.2499957 -2.1579008 -2.832933 0.43823183 1.9775627 6.6320267 4.5127373 -1.1339136 -3.9642303 -1.5355692 3.5034983 -4.8308525 2.1670766 -5.468998 0.7962498 -6.7489915 -4.5982776 4.170108 -4.8615956 -1.7107601 1.5633085 3.128265 0.33513904 4.6536636 3.6177526 -1.8369523 0.5140955 12.326208 10.483068 -1.664986 4.3566055 3.0172365 2.5482266 -3.4502985 -10.501036 -7.633113 -5.4664464 8.143854 8.528689 -6.9984703 4.347231 -0.9797211 8.525882 1.4722049 2.1398582 -0.6145774 7.749867 -2.3742995 1.2971339 -5.4026527 3.442874 0.29191363 3.8014333 5.5938745	3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid is a dihydroxyanthraquinone that is 1,2-dihydroxyanthraquinone compound carrying an additional sulfo substituent at the 3-position. The monosodium salt is the biological stain 'alizarin red S'. It has a role as a histological dye. It is a dihydroxyanthraquinone and an organosulfonic acid. It is a conjugate acid of a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate.
70697927	7.9674764 7.472104 1.365274 -5.3943458 -6.260583 -13.220461 -7.9770207 0.61496323 7.6023855 7.9379206 7.983101 -4.3994975 -2.1497626 8.679215 1.6300114 -0.5994141 12.111419 -3.1392217 -20.057325 6.9635744 -3.0702634 -16.634064 -12.060022 -2.2614875 -12.40218 -1.863528 1.3425902 16.958078 0.23868304 -9.123428 4.696848 -2.6364474 -2.9678352 8.664215 17.947704 -3.783182 -2.3681965 10.660537 -0.73797715 -4.179048 -9.013923 8.400503 8.96803 -5.02312 -4.297546 -6.783432 -0.675701 2.6607323 -0.13865374 12.355202 11.062793 -9.148493 8.127068 0.26195985 10.322749 4.291512 -5.5231237 6.755122 -4.874581 -0.6306126 6.7033353 -8.830138 -1.8044485 21.582064 -6.8541694 -0.16849557 7.3725886 4.0100403 6.538402 -5.0670686 -6.5328264 5.2451863 -13.942381 3.506425 1.7984965 -2.1283197 -14.992515 15.09864 1.6618915 8.507249 -11.422286 -1.0917888 -0.5320087 11.29252 1.510015 -9.781771 7.351101 -3.6937954 17.562807 -6.179453 2.296812 1.265401 -3.9824848 3.2616067 -6.5493083 2.0620463 6.1714263 2.9037228 -0.8397041 -7.5883203 5.3967953 -7.812485 -11.132161 -1.7702168 8.555007 6.7761173 -5.2436514 -12.57333 -5.9863553 12.436782 -7.139724 1.1476936 2.7742057 -1.2240505 14.0619 -7.929494 -2.1535351 5.3216453 12.177586 8.340397 4.28646 3.0471854 -6.2677927 -2.4068933 9.43666 -22.132273 19.304447 8.814936 -4.7647605 11.021803 4.4458733 4.9185863 -16.275862 15.017256 18.919912 4.311424 4.764244 3.5065079 14.191808 13.523104 -3.8349564 -0.728647 -2.1963937 2.7470665 9.9116535 -11.837131 -8.001354 11.208715 -10.622171 -1.1589351 -1.1384611 4.0379496 -11.849821 2.4865937 4.145994 -0.09331862 12.487105 10.147213 15.784456 -7.408943 -18.68174 0.89751095 -6.7081513 -7.738877 -7.7497506 -2.9137554 23.656805 12.65592 -18.21517 -1.4789345 6.1807604 13.935698 1.4101692 6.213762 -7.8019633 -3.0877545 7.8747277 14.7228565 -4.549756 -1.8798306 -5.038709 3.8385706 -13.195571 2.133196 2.6895442 -0.76341647 -5.2324004 -1.2447133 2.9272075 2.6994452 8.595474 9.094272 1.8176312 -1.6829598 7.4748254 0.38335156 9.212595 1.5841551 2.2578487 7.999295 0.54905605 1.74931 3.9306593 14.395804 5.0904007 1.7289715 7.5150843 1.6534283 4.217646 9.481064 2.615948 -6.5490365 -6.985044 -9.66537 -1.6646667 9.219427 0.9793942 -3.7442794 3.3351626 1.9276462 0.8278168 -4.5159535 -5.71395 5.0511436 -6.505593 -7.769702 -9.949329 4.5764265 3.0287635 7.3372746 5.85002 2.1444914 2.0973022 -0.68939894 1.4228352 6.391069 9.166644 0.29254836 -10.222319 -9.5563135 -4.9667377 1.9321202 -5.334285 2.2747803 0.05592744 -4.030505 -1.0163524 0.052591115 -7.0042524 -9.751208 4.796983 1.4962009 -5.228624 0.89973354 3.3131511 8.784038 1.1723075 -9.458767 -1.3994302 4.455498 -6.6778636 -1.1543131 -2.259033 -1.7907184 -1.5047191 -3.5288017 -1.008762 -0.50218683 8.496134 -1.9483902 -0.110406175 -5.5576453 1.6150526 5.195487 13.719706 2.8047235 -0.9726515 -4.25106 -1.6604458 -0.26624697 -8.596417 -4.663022 -0.21453594 5.2187033 2.924893 -8.538943 -8.249234 -7.360156 10.190145 4.160241 7.635683 -3.4463682 20.957123 0.14104727 -3.2389524 -21.282331 0.55459356 -4.2994914 2.8861864 9.518273	14-hydro-15-hydroxyajugapitin is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
102571783	4.506193 8.639453 2.3594222 -7.444211 -2.2096214 -6.7142487 -5.754487 3.2996187 -8.876216 7.185332 10.572584 -6.9380183 3.1346135 1.7299035 1.087297 -5.0898404 4.199972 4.950121 -11.82971 3.3674402 -3.5490088 -4.14036 -1.900161 -10.486202 -5.593005 6.207849 4.5948944 11.432511 -5.2982116 -6.77187 -0.97039425 -5.7503843 -3.366568 5.08646 13.40256 7.167034 -0.67375326 9.015274 -1.3309247 6.1668005 0.7973806 -8.785559 -0.55481976 -0.11067316 -8.519601 4.2125044 -0.93756366 2.101988 -3.2467115 3.7424364 7.922014 5.3613462 6.5930023 5.781824 2.1370983 -5.20349 -0.8976399 0.79363275 1.1938707 -4.564912 0.42416692 -8.728516 -0.42801028 10.022871 2.979725 0.73533076 2.4670796 -0.82253593 4.3552556 -9.195223 5.354017 -0.7491437 -5.29471 1.5161046 -3.152157 2.335121 -4.0120783 7.763753 3.169605 3.034708 -4.923339 -0.7767485 1.8663416 8.899465 2.0924175 -1.4532006 -1.7441108 0.9068563 9.907252 -6.0615306 2.0733697 3.3285775 7.063385 -2.443484 -2.0142987 0.23682459 -1.1252921 0.43932146 0.0856425 4.1355567 5.0680847 1.4765519 -6.3624105 -2.808103 -7.0580487 5.733295 -1.6857551 2.35141 4.946425 6.468834 -5.702444 1.0044664 -10.642661 -4.5310183 0.15843336 0.1254985 -6.6212645 6.4834685 5.848424 10.274856 13.794379 0.6591569 1.0471579 1.3883287 7.01468 -16.51576 8.8494835 12.287646 -4.996986 7.782538 9.922288 -6.6998787 -4.356149 2.2379465 8.010154 -4.85571 3.1062531 -0.3738973 13.318647 2.6421897 -3.4926631 0.9893608 3.6837564 6.13766 9.345026 -14.75655 -4.1732087 9.336788 -6.9421897 -0.5490174 -0.123034075 -2.0904915 -9.585767 2.5793204 -1.5529919 0.8526591 1.372845 8.907765 13.79797 -1.7451136 -11.143853 6.416127 -0.8268669 -5.9105554 8.926394 0.11264995 3.666667 9.489042 -3.2195919 6.0612164 -0.35555577 8.313571 -0.8116449 2.410301 -1.7735369 2.0055544 12.003008 4.0004125 -6.831605 -7.458305 1.9715716 1.7215846 -6.86539 0.088107854 6.3226757 2.8865998 -3.8946805 -1.273881 4.2641315 7.3428307 3.7506363 11.941845 0.16222817 -1.7695647 1.7673457 6.382614 6.074416 4.088451 5.8334627 1.7067485 -0.96688753 1.5807726 2.674115 1.3495481 3.4920375 -5.700734 1.0238395 -4.4789643 3.9451437 -1.730402 -2.4356582 2.4656184 6.074076 -8.873733 3.5333552 -4.3809156 -0.96669155 -6.2261753 6.419512 -4.1582007 -3.0801926 8.2546 -5.357869 4.513792 -15.690208 3.5035686 -7.133957 -0.02791005 -4.4156613 5.8062797 3.3101099 1.9400425 -1.1296468 -4.2189727 3.252234 -1.9765319 8.736974 -3.3456545 -6.775467 -5.9591947 -2.3941932 -2.4013486 1.2441428 -4.394856 2.3373966 5.3731766 -2.8089576 0.25967214 -4.5330453 10.156819 9.023349 1.7744446 -0.33570188 3.0880365 3.2140667 -5.8573346 9.808106 -3.502093 -8.738829 -5.373197 4.6756167 -6.1472836 -2.6152754 -3.7036588 2.825507 3.309715 7.865803 -3.5062947 8.603235 -2.9582813 -5.020724 -1.4763424 1.0835559 2.7727025 0.6812133 12.560067 0.17555943 1.0448654 6.0116186 -4.72981 -7.6612983 5.2365746 -4.0782123 0.7821296 8.555743 5.449743 0.70129657 -2.8919048 7.6043034 7.214687 6.276885 2.5660706 5.034121 -1.3544165 2.513706 -2.8553824 2.0288422 1.5799124 3.673657 2.5024385	5,20-DiHETE(1-) is an icosanoid anion that is the conjugate base of 5,20-DiHETE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, an omega-hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5,20-DiHETE.
53262703	-1.7086582 6.565647 -2.1187036 -4.091482 2.5657856 -7.8549027 -8.764698 5.61616 -3.1262195 3.0813534 4.90697 -7.415969 1.3757334 7.542628 4.8227844 -1.6087544 2.2412968 2.0431352 -9.204049 4.151412 -5.4156213 -1.295234 -1.8111179 -8.175596 0.44082677 -1.0838715 -1.1066821 6.6966624 -2.95259 -5.2674513 -0.43625492 -1.1072832 3.3532043 3.2061267 -0.02642259 4.6194506 4.669621 2.687666 1.0352379 -0.27243936 -3.7922714 2.1442459 2.3886611 -4.0918965 -3.905056 -2.0920694 7.332493 -2.9376285 -0.93606675 3.1509497 6.3778195 0.5053017 2.9530761 3.572766 -2.290252 -1.973939 -3.8050709 -6.002951 -4.4393063 -1.2769947 -1.7359151 -1.4941951 -0.21585742 2.1799257 -1.7801754 1.6834916 -1.7085806 -0.072387695 -1.9888484 4.600113 0.4746422 1.371992 -1.779862 0.48433697 -3.023974 -0.97688556 -4.3908787 6.0979843 6.8378334 7.0769615 3.2496178 -3.7953336 2.9891634 1.3977253 -2.6315856 -0.86792815 2.285193 -1.2788023 7.243763 -3.8006816 -1.8239716 -7.1659074 0.58309835 0.04569846 0.785721 1.3044422 0.21942347 -0.930002 -7.4854345 0.19548489 -2.4867113 -2.9361525 -5.82823 -2.130532 4.1322384 0.6648005 1.2335012 -3.1440213 1.0570736 2.5713718 -2.1568518 -3.5772269 -5.1123757 -4.5512257 6.789698 -4.121833 4.665466 2.6638954 2.366042 6.760002 2.5208004 -2.0234847 -7.3647594 -1.1872663 8.499221 -5.10813 6.7615848 6.5443454 1.3977046 1.7369757 5.312501 1.2981989 -8.463624 2.9153037 7.7102036 3.724523 -2.3069403 -5.9142947 4.2661405 5.5253253 -1.072983 -0.30980033 0.97914386 4.1587934 10.562914 -8.241901 -2.4854455 3.811623 -8.071614 2.7033634 10.303841 -5.6686506 -11.742365 0.99354714 -2.410344 -0.5048002 4.8378415 1.320803 2.434696 -7.2486224 -1.113147 -1.4972999 -5.3917985 -2.7970617 4.8120294 -4.8739433 12.7228155 3.2296383 -2.8774977 -3.2374291 0.0859806 -3.0618844 8.813352 -2.039908 4.5007057 -3.0083086 4.050926 -1.2797055 -5.3498993 0.8914957 8.324289 -1.9386797 -4.8194213 -2.409976 6.0290318 -0.02520977 -6.364316 2.87222 -3.0069873 -0.009033807 10.257913 -2.5797048 -1.653151 -2.4656026 -5.7571025 -2.2636049 0.72454673 -1.4180043 -0.61469126 -1.7249687 1.6385541 -9.255047 1.1215469 3.2594116 -0.17998324 1.7633467 2.1148267 -3.3748715 8.236923 4.3935623 -1.0312365 8.014963 3.8543007 4.038226 5.4410486 2.7598546 -2.742959 3.3138301 -0.44311208 -3.683985 2.7531304 -11.302353 -8.478974 -2.7018604 -8.585935 0.44427183 6.3450036 -3.351709 1.3520811 -4.4840474 1.3081727 9.98443 1.0690325 -2.5533643 -2.0719566 1.3053315 -1.6508011 1.0575294 1.2716653 -0.24122988 0.77208334 -6.0742526 -4.6727533 1.4336878 0.034025803 -3.4125788 4.133702 0.44870943 -4.879147 1.8867785 4.057236 6.988254 5.1301374 -1.7135677 -5.2676005 -0.1773161 3.6551943 -6.417201 -0.004527241 -7.654377 -1.2540531 -3.2065866 -5.575042 3.7667327 -7.268753 -1.9112152 -2.2395802 1.4410456 0.7055553 4.4388666 2.4474268 -0.5677341 1.9805835 9.338255 12.012722 -5.3411508 2.8843343 4.588372 -1.3873119 -0.056873083 -5.904174 -6.570728 -3.507005 5.897652 3.930313 -3.856032 4.749551 -2.0589213 3.6442232 -1.7048683 3.8810425 1.221857 6.4736443 -3.503162 2.1752274 -4.7882237 2.5934546 1.008428 1.7163343 3.8560123	Penipanoid A is a member of the class of benzoic acids that is benzoic acid substituted by a 1H-1,2,4-triazol-1-yl group at position 2 which in turn is substituted by a 4-hydroxybenzyl group at position 5. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is a member of triazoles, a member of benzoic acids and a member of phenols.
441455	-1.1075166 2.4255738 -2.1391225 -2.9264197 -0.31208047 -5.2624545 0.33041245 3.2066176 -2.2495315 0.876938 1.9694264 -7.5307903 0.31111968 -0.9062404 -2.377547 -2.0840006 -1.9809109 -0.59257746 -7.38275 3.7163 -4.671013 -4.2248297 -3.0351667 -4.594869 -1.8728812 2.7857165 -0.22535436 0.6080725 -2.5246134 -4.424524 0.07875317 -1.3773707 2.5887046 4.189446 2.8286917 2.6266704 -2.1368785 3.5185368 1.4891496 5.235064 -2.1435928 -0.4226247 -1.9654155 -0.0047354177 -6.0580587 1.7154623 -1.0076799 1.5220765 -3.0894601 2.8160157 2.5141146 1.1648879 -0.7993156 2.2605271 2.6374056 0.07931426 0.8448496 0.30112606 -0.20765132 -2.760756 -1.7848921 -4.2528653 4.917608 5.7036176 -4.0367026 3.7034283 2.040952 2.2277806 -1.1328562 1.9765196 1.8508908 3.6399627 -4.279617 -0.5619334 -2.825642 -0.2588798 -1.420868 0.5092178 -0.2702999 4.172063 -4.633451 -2.037821 -0.5540451 3.6969106 2.2238262 -3.0549805 0.24331787 3.3909779 2.8988 0.610183 -1.2231213 0.08388767 -0.7072203 2.4505465 -1.0943773 1.4976792 0.77961785 -1.8753378 -2.528005 1.0484157 3.3195028 2.1695156 -2.288173 -2.2304783 -1.5062462 -2.060617 -0.2299537 1.836139 -1.1426328 1.1552219 -1.0802107 -1.9005494 -3.6584845 -0.12478686 -0.071543545 -1.1032721 2.8375986 2.152497 2.7082868 3.9850364 0.67455107 0.31944174 -5.2062545 -0.63538295 0.1283343 -1.7446345 5.268525 5.2702537 -1.3154688 -1.374016 5.757446 0.9306859 -2.4113224 2.4186702 4.5767984 -0.98571426 -1.1304373 0.697275 8.3613 -1.6260147 -0.95229083 0.8255394 2.055873 3.7686634 6.7466736 -6.0609183 -3.1490989 4.276648 -3.424644 1.7201105 1.6267011 -0.8796633 -4.4929686 1.4130992 0.043837115 2.3841155 5.651071 3.7429512 3.0400414 -0.59815747 -3.4021533 0.56819296 -1.3039887 -3.318206 0.59958315 -4.9271646 7.175258 2.6901696 -0.7671026 0.065879606 -1.4170647 2.0621445 1.9140351 -0.5133357 -0.33236665 -1.2206247 9.3144245 2.9605913 -4.8559456 -7.154 3.31319 -2.4662154 -4.423853 -0.5513194 5.790917 3.4581404 -2.205144 -1.888238 3.7765071 2.138042 5.595098 4.996562 1.7587609 -4.1592503 -2.1342864 1.9229118 0.72096837 1.7373476 1.4689864 -2.7490401 -4.714188 -0.9499444 1.5027894 0.9878571 0.38206774 -1.3677816 2.5769267 -0.11951986 3.4746532 2.1104786 1.1888753 1.6817514 0.044189773 0.30466923 2.723005 1.6159579 -3.700633 0.43066937 4.6665406 -0.28969133 -1.957413 2.011468 -3.1802907 3.0595822 -8.215646 0.28984988 -4.814487 0.45507872 -4.673844 3.8748515 -0.6347704 4.16447 -3.9784725 -2.6722934 1.705797 1.4295748 3.052865 -0.5562738 -0.6444389 -1.4305596 0.62351525 -0.26069725 0.2548538 0.026970774 0.3458249 -2.9529471 -1.3747542 -1.9344091 -2.9107366 1.0948085 4.139201 2.2995403 -1.3198487 3.3492522 -1.9070308 1.1830678 4.1665874 -5.3876815 0.996013 0.7492237 -0.4841088 -4.122538 -0.14463322 -0.77079767 2.6180654 0.36204877 5.1592665 1.1331313 3.764833 -2.4189723 -2.8449788 0.9612553 2.4596426 2.4096305 4.366329 0.12617531 -0.8182599 -0.56203413 -1.0742153 -2.282395 -3.617162 -2.016708 -0.14000732 0.47447073 4.9852753 -2.0850003 0.85494184 1.0623283 2.6460824 -0.6170894 7.225439 -2.4632974 2.6498768 -3.0115983 -1.7148318 -4.517524 0.37157983 1.1889553 3.6754072 2.0861695	L-selenocystathionine is an optically active form of selenocystathionine in which both amino acid residues have L-configuration. It is a tautomer of a L-selenocystathionine zwitterion.
6933157	-0.32481772 4.0995235 0.9483932 -5.1300745 0.20798433 -5.677885 -3.8885057 2.2633243 -4.3185244 1.3249588 4.4843626 -2.3902087 0.5464034 -0.34025544 0.26157114 -2.6670835 -0.38667834 0.42883545 -4.798178 2.9540732 -5.6658893 -3.5562468 -2.300637 -4.5817256 -0.5679025 1.198973 1.1080353 3.1554508 -1.1601233 -4.9905963 -2.3394728 -4.3659215 1.2358764 2.037263 0.13947819 3.1886988 1.7601492 2.819701 0.5404739 4.7380853 -3.573339 -1.1108834 2.0338063 -1.5952685 -3.9810593 -1.1146922 2.735722 -1.3709736 -2.9860587 2.5764086 5.571928 1.4844506 2.2864654 2.8717628 1.9008582 0.09832105 0.5236905 -1.7707201 -3.4981155 0.3619044 -0.098281726 -0.016729146 2.139907 1.8544917 -1.6190969 3.7336965 0.96421057 -0.10711286 0.4579332 1.2188993 -0.07127693 4.36162 -3.312672 0.07487619 -2.9758246 -0.49347532 -1.4857771 0.74905777 0.96603864 4.408789 -1.6250657 -3.2773433 -0.060878955 0.77366185 0.5274594 -2.1672356 1.4050903 1.8653988 3.5948994 1.1653948 0.18208492 -1.7415057 -1.2507842 2.301029 -1.475475 1.4407661 -0.47699916 0.13728875 -5.2010603 0.012829348 0.6525607 -0.08938682 -3.7239895 -3.6950386 0.5598055 -1.0020839 -0.26549038 -2.9093466 0.3294539 3.0026567 -2.4757693 -4.9751725 -3.6976523 -0.06509032 2.4715478 -1.8542732 3.2122734 2.0596857 0.2577592 2.6898215 1.715936 -2.2500079 -3.5816307 -1.0426102 4.812756 -4.9959373 4.171524 6.147879 1.7452435 0.55156946 6.431831 0.081820905 -5.1968384 4.734607 3.675202 1.5861082 -1.5087044 -3.5507195 4.337525 -0.26448578 -0.027569301 -0.3326224 0.8113245 3.8529153 6.7751718 -6.5197845 0.29428864 1.9671297 -3.4663448 0.7664118 4.543752 -2.566816 -5.240416 -0.03915713 -0.8111675 -0.25919154 4.308345 -0.04057674 1.9945937 -3.4058888 -4.598988 0.13136867 -3.1271427 -4.468303 2.1145935 -4.4429965 8.236152 2.518114 -4.173419 -0.3702764 -1.135664 0.7911776 3.10705 0.20998497 1.815141 -4.4024086 5.9227085 2.1174223 -6.19382 -5.829797 7.0652056 0.47737658 -4.306242 1.896751 3.1773093 1.7591375 -5.011492 3.134452 -0.5074403 2.175796 6.45843 2.3895655 0.2298652 -3.1014998 -4.15905 -0.86434686 2.5698454 1.9114965 -0.23179018 -1.6656364 -2.7631009 -5.8840623 1.306839 3.2393403 -0.18408398 -1.0805821 2.705994 1.348947 3.513922 3.3656433 -1.0535448 2.8326352 1.6717285 -0.12012782 3.7709947 1.0773475 -6.2386274 -0.4860472 0.36761928 -0.1365088 1.7227105 -2.4398868 -4.4169 -0.06790586 -6.0390997 0.54862136 3.228301 -1.0400016 -2.3242738 -0.2989834 0.8971596 4.153059 -1.6493763 -1.6055249 0.62500364 1.0380259 1.0030557 -0.2841566 -0.2901903 1.9656283 2.161167 -1.1896741 -2.0200448 -0.0047838837 0.5336163 -3.8563948 1.5496134 0.5589658 -4.485122 1.6764433 3.155228 4.274295 1.106364 0.14766134 -3.565837 -1.0975425 4.980818 -1.8842943 1.375021 -3.5256035 0.9940709 -2.4242494 -1.6435114 1.3147733 -1.9067309 -1.0014745 -0.850877 1.3828957 3.2185118 0.32117683 -0.36112842 -0.24297278 3.111334 5.710351 7.6414933 -3.5028229 1.381147 2.4742095 -2.7169387 -0.57525766 -4.716515 -3.6631465 -3.0889583 3.5708935 4.2203536 -0.05378443 3.2493193 -0.2399148 2.612797 -1.2484277 6.332588 1.1520833 3.6589503 -3.0396683 0.64420563 -2.628909 1.0640554 1.2135651 2.3649745 2.3194659	N-chloroacetyl-D-phenylalaninate is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-chloroacetyl-D-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3.
5526	2.8141973 2.0807853 -1.1470897 -1.4503267 -0.13553098 -2.930008 -2.1780689 0.73416543 -0.17733924 2.1055763 0.077785164 -1.6770349 -1.3534662 0.9879993 -1.9481113 0.415537 3.1667879 -0.5767697 -2.6808379 3.6731808 -2.8425832 -1.8394339 -4.4243894 -2.542254 -2.0617657 0.63290584 0.14676216 4.851631 -1.033606 -1.144029 0.8923478 1.6973906 0.31124267 2.93386 3.9363697 -0.3117159 -1.3349301 2.7217922 -0.24927938 1.1830395 -3.2548616 1.4613643 3.6284401 1.5528986 -1.5458359 -0.98363113 0.7185175 0.25297242 -1.5586631 2.5914786 1.3373492 -0.49997482 0.5485903 0.36679006 0.100574136 1.5803425 1.1453224 1.6023792 -0.8891039 -1.2415544 0.98580086 -1.864805 1.2103775 3.433404 -2.1190994 0.8525233 0.5416514 0.7758236 1.3660439 0.40769026 -0.9387981 2.4846392 -1.7766591 -0.9623534 0.4834156 -3.467566 -1.2214259 3.9975731 1.7351246 2.3273144 -2.9983687 -2.0154867 -0.5995123 3.6023397 2.7565238 -3.956309 1.5721594 -0.6384297 4.995515 -2.105846 0.57321846 -0.44308323 -2.3805892 2.1551723 -2.2465386 0.68720937 -1.7556074 -1.5210292 -0.9791552 0.29562038 1.636109 -2.1739604 -3.7256114 0.09298316 2.5018437 0.9984981 -2.8252206 -2.4073076 -2.6800003 3.888603 -1.8141737 0.33211353 1.8083367 0.72027683 3.1992521 -4.1415944 0.71582216 1.245527 2.4032931 2.8010569 0.19895639 1.1140854 -2.7783175 -0.807165 2.089577 -3.8467557 5.2549276 2.0816066 -1.7898822 2.6969411 3.0201116 0.48409924 -4.3032556 3.3706312 4.646217 0.44459394 2.5911238 2.3003526 4.4943047 2.5876396 -1.4179758 -0.19070643 0.5995824 2.2990208 1.2315923 -2.2408783 -3.1070774 5.773122 -2.885713 1.7051651 -0.063652664 0.6723605 -0.05898729 0.67790127 0.9534114 0.058988094 4.547838 2.0826457 3.2342823 -1.2169976 -5.2383604 -0.9970303 -3.6581075 -1.5272872 -3.1091046 -3.4659412 5.887635 1.493356 -0.8985187 -1.0591267 -1.2633624 0.16343947 2.3988554 -0.6419048 -0.97995543 -1.2386816 1.0701193 3.4906185 -2.289899 -0.10201613 0.6354204 1.5487562 -2.3218455 -0.22874287 2.7364035 0.47318172 1.2994814 -1.9080853 1.2909782 1.454456 4.390446 2.4129663 2.1950808 -1.9389832 -1.4534911 1.9130781 1.3153446 1.1842023 1.3191196 0.97227377 -0.31370547 -0.40850237 1.9570361 3.2337906 1.4573154 2.0148094 0.7288155 0.9125119 -0.59289485 3.3549604 0.10365144 -0.45188352 -0.87738216 -1.3871486 2.1409826 2.071228 -0.8995278 -3.7213504 -0.89700913 0.3500361 2.016912 -0.97086465 -1.8777996 0.9135207 -0.89244497 -2.5950565 -2.3772604 -0.07180354 -1.7087988 2.2324574 -1.7403858 -0.81282806 0.9102422 0.14624257 0.58424956 2.9286296 1.8996407 1.4395975 -0.14205813 -1.2114799 -1.5439047 -1.7735299 -1.5611511 1.4897072 -1.8538563 -1.706733 0.7436428 1.7562246 -1.4659641 -1.5995741 2.7470703 0.493857 -0.057301015 1.5870206 -0.5000195 2.8464894 2.8765707 -4.4914956 0.34116504 -0.527237 -2.2176585 -0.3498483 -1.5389524 -0.7690465 -2.0138152 -2.206076 1.2973018 -0.6463124 3.085544 0.7559383 -2.2831728 0.40414277 0.058511883 1.0340221 3.6228805 -0.9088608 -2.0314677 -3.324676 -2.0871096 -1.845221 -3.145304 -2.9807978 0.70945555 -0.89374804 -0.1314233 -4.5985703 -2.865593 -0.5531028 3.2145133 0.26369965 2.2325242 -2.7303083 4.737232 -0.87834907 -0.33943036 -5.607893 0.5013263 -1.7764267 0.5674118 3.7048662	Tranexamic acid is a monocarboxylic acid. It has a role as an antifibrinolytic drug and a hematologic agent. It derives from a cyclohexanecarboxylic acid.
51041312	6.682415 3.3703341 -1.0229177 -2.78611 -10.337787 -2.745676 -2.192407 -0.61047506 3.1211424 12.240563 9.553192 -8.945828 -1.5938029 13.501283 2.1931102 -0.15906294 17.141058 -3.6562445 -11.8125105 3.3095002 -7.2775326 -13.421785 -9.153836 -2.143088 -11.969256 2.708294 0.6897234 20.802963 -2.2032542 -7.426101 1.658657 1.7341969 -1.8616394 8.650055 13.7504225 -0.05643156 -1.6028357 5.5916805 -7.5588384 1.5376489 -5.9203496 2.1490688 14.840939 -5.367454 -5.399874 -2.0444274 2.4668248 -0.7518766 -2.8277152 4.5646257 6.6559696 -6.890964 5.9415054 1.0964447 3.520151 12.222223 -0.4224099 9.414037 -1.0663605 -2.6060948 9.781241 -10.099021 -2.0914125 18.38496 -3.923156 -4.2807636 5.519945 5.2981563 4.188254 -5.492673 -7.0709405 2.2184858 -12.259851 -0.8825929 6.307322 -3.8817003 -1.951122 12.731077 5.9077587 6.1240807 -4.910632 -1.1861318 -0.8711241 11.136945 2.918075 -7.153463 4.9427443 -4.653125 15.499603 -3.764523 4.782565 -1.9653255 -4.1988897 2.2519674 -3.2151747 8.297184 1.3038976 4.5510483 -5.6575212 -2.262395 2.9219508 -9.394455 -7.3989053 1.7559439 5.442432 6.983897 -9.343167 -7.348029 -3.318527 13.272982 -10.767611 4.0506907 1.0878037 -3.1614904 7.114855 -5.3028426 -1.1201732 -3.095856 7.366944 11.429294 3.6240122 5.0197964 -5.0881386 -3.0135875 8.454576 -14.790182 11.425771 4.9638104 -4.048783 11.729189 3.160312 -0.7908823 -13.221962 2.4480555 10.882998 3.2089722 5.043699 5.808176 13.873248 7.6331086 -10.800722 -0.7941795 2.368282 7.5405054 3.1536357 -10.874729 -10.551225 6.4160333 -6.0717945 -0.8251543 -6.826955 -4.278916 -10.5070505 5.8464265 5.9064894 -1.9897778 4.4797983 7.133772 10.412552 -4.2498183 -4.8843384 3.7931805 -7.9302263 -6.7229514 -15.315344 0.732454 11.969071 6.0692573 -8.894129 -4.7277255 1.8445606 9.424927 -1.4785835 2.1612062 -3.3767626 -5.754759 2.0378397 11.411153 -4.941398 0.7851167 -2.624165 4.409686 -8.609201 0.26535586 7.0552225 1.0257052 -6.691592 3.5522616 4.1714544 2.8663342 8.786441 8.367461 6.0044155 -8.271129 7.327034 3.7710307 9.872635 -0.97927284 3.09255 4.7961254 2.0465033 2.6618512 7.810602 11.247187 2.9113193 4.077567 7.9602113 -2.913595 4.4143476 5.661604 2.4410787 -1.380208 -8.545124 -9.031526 3.2346663 2.6374207 0.50114346 -2.9423068 3.4581578 5.185995 6.2251525 -5.7478805 -6.2746134 0.62400687 -5.2280884 -10.918178 -5.188404 4.30394 1.2637237 7.9245634 0.84322584 1.9447349 3.7136292 -3.9669585 2.9966776 4.2206144 5.7915497 -1.0227904 -3.1207235 -12.922006 -5.1614084 1.0978168 -5.9127436 1.672688 -6.9250765 -0.4206433 -1.3418931 5.9988947 -5.326292 -6.3257537 4.122769 3.7223012 -2.1708694 3.388575 -1.0417539 9.138623 5.5753474 -4.819561 1.9640683 1.9208214 -8.66878 2.1324365 -7.117368 0.96634763 -3.7919211 -5.0207105 4.1745834 -1.8374059 7.405028 -3.9627955 -0.31157157 -2.8457325 -3.29107 11.9607315 9.3907585 -1.7246015 -3.2260563 4.1768603 -3.4301517 -7.8095794 -15.091164 -4.1945467 -5.0712852 0.5520282 1.7042339 -8.851324 -14.487915 -0.61544096 12.391985 6.1289883 8.397503 -2.438812 18.444845 2.799106 -7.149299 -17.196024 1.8271708 -1.0112236 4.2322316 6.546859	Combretanone E is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 24. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a diol, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
4071895	0.7150319 1.4024336 0.58397996 -1.4269785 -1.6825151 -3.060793 -0.7996156 0.8624134 -1.0891079 1.032469 1.8337882 -2.3647704 0.4835494 -0.44658783 -1.1615089 -1.2479682 -0.93432754 -0.5296161 -2.469777 0.8572531 -2.987391 -2.9246008 -0.7646699 -2.462942 -1.2613852 0.6978454 1.157323 1.3493814 -0.93961746 -2.0117977 -0.3862155 -2.982817 -0.86102307 1.3715643 1.8343791 0.9952063 -0.4955778 1.5715683 -0.096935466 3.1386187 -1.3131057 -1.014329 0.074059986 -0.3634062 -1.4358974 0.49702132 -0.17044862 0.49571037 -0.8696426 1.8908257 2.6325483 0.6762641 1.0033551 1.9684042 1.1969421 0.21757078 1.1737163 -0.0076528937 -1.0764118 -0.29345167 -0.25212112 -1.7276379 0.92595494 1.8355594 -0.080023184 0.7576815 1.7362071 -0.084226966 0.13652302 -0.21671206 0.5547057 1.3959707 -2.0304666 -0.70741653 -1.4693999 -0.4196142 -1.1465214 0.08425366 0.020371974 0.719959 -1.3405695 -1.2900801 -0.54911965 0.7034857 1.0885882 -1.5704011 0.11685759 1.5012646 1.5127338 0.47740346 0.20194472 0.20815736 -0.7781568 0.3062275 -0.531184 1.709233 0.47748703 0.2382123 -1.2435503 -0.02254036 1.2890666 -0.35711405 -1.6782027 -1.6354613 -0.76782745 -0.48976663 -0.8627619 0.4830578 -0.40254444 0.95570076 -1.0349861 -1.6249728 -1.5119532 0.03302639 1.2258989 -0.09921947 0.5487035 0.98710406 1.6627307 1.3890119 2.0655515 -0.20538399 -1.6524228 -0.6341814 0.7160061 -1.6252198 2.1234145 3.014426 0.17876524 0.16341993 2.834423 0.15863766 -2.4529583 1.4999046 2.0988626 0.50582707 0.40945035 -0.4169581 3.5396514 -0.10893445 -0.8593407 -0.18825254 -0.79498047 2.0239432 2.7119024 -2.9075882 0.14643463 0.8864752 0.074052736 0.68150616 -0.6601441 0.28517035 -3.057452 -0.19542593 0.75022787 -0.26040435 2.3704104 1.1887114 1.7861896 -0.2928648 -2.6435723 0.9045031 -0.51100534 -2.1859033 0.9271793 -1.5297003 2.6459558 1.0377982 -2.0167835 0.9231504 -0.02989322 3.1166925 0.1655424 0.3426075 -0.642652 -0.44459963 2.7970834 2.7967033 -1.0922098 -3.7543662 1.475702 0.053238623 -2.4741702 1.0032046 1.2539877 -0.64229894 -1.694679 0.6194172 1.1947813 1.8316258 1.6136917 3.1084483 0.23000948 -0.38969746 -0.4958536 0.33645695 1.2329417 0.99622524 -0.2682335 -0.72603637 -1.0073401 -0.027882913 1.1040025 1.5552261 -0.1687353 -0.41060847 0.7280297 0.49014604 1.2763667 1.5003324 0.3236484 -0.81418186 0.3296868 0.0807925 1.1102349 0.6054963 -2.11012 -1.5323993 0.56447405 -0.22792965 -0.35834813 0.71158814 -1.2265626 1.5111743 -3.4296463 -0.16227373 -0.53269756 0.7627494 -1.630241 1.0034494 0.27852607 1.3261877 -0.6374985 -0.9614977 1.7619331 -0.5287256 1.685775 -0.75533533 -0.84638584 -0.35990268 0.43083373 0.5345841 0.59210086 -0.4230914 1.7964453 -0.52239317 -0.1395559 0.37375012 -1.4818579 0.4124686 1.754687 1.1078656 -0.794206 1.3590384 -0.73136413 -0.6275409 1.3575276 -1.1060061 0.14663765 -0.18984333 1.0903236 -1.0636847 -0.1762465 -0.7909503 0.23038116 1.0560088 0.7185086 0.102196395 2.6224766 -0.9549206 0.69196546 -0.45455724 0.5928778 1.2525971 1.9692191 0.5026123 0.67365813 -0.49653327 0.02916342 -0.570218 -1.2569605 0.15953556 -0.9262536 0.8685982 2.7454684 0.14052168 0.29690063 -0.41243774 1.3493015 0.4187026 3.4951026 0.5611884 2.072116 -2.23378 -0.59634054 -2.3300557 -0.8275765 -0.09592706 1.5559907 0.7710935	2-hydroxybutyrate is a hydroxy fatty acid anion that is the conjugate base of 2-hydroxybutyric acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a 2-hydroxybutyric acid.
91825681	0.09311412 1.7568727 -1.3682952 0.6880766 0.7520364 -3.8654025 -3.0069222 0.51199836 -0.26335263 3.130516 0.29501644 -2.5271251 -1.560386 2.911269 -1.3196299 1.2635558 3.1833744 0.28541908 -5.002242 3.317302 -2.9459708 -2.1849551 -4.79116 -3.6581123 -1.286737 1.7971098 0.20826243 5.116015 -1.5126853 -2.6146455 0.26747975 -1.1527301 0.22696902 4.4740653 4.40707 -0.5195535 -2.2558308 2.2936504 -2.2737944 0.4483409 -1.4684237 0.26234013 2.418887 2.0793922 -3.1667192 -2.188354 0.7283144 0.53420085 0.40139353 2.4028027 1.895833 -2.1032238 2.4576054 -0.29431373 0.3982064 -0.9459726 0.51680696 0.62107 -1.7235504 -1.9044266 -0.1330429 -1.0009569 0.91361475 5.7165813 -2.1601794 -0.88445014 0.49420482 3.1313155 -1.2906086 0.5545721 -1.651323 2.2305796 -2.7782023 -0.4184212 0.35284296 -1.8579903 -2.472847 3.6641154 1.9136806 3.1608322 -3.7249942 -0.64953846 0.52408206 5.198955 0.59717405 -3.0050073 2.2181637 -0.56495947 5.844529 -3.5391688 -1.4853652 1.8022033 -1.1546571 1.8588849 -4.105629 1.397046 -1.8673468 -0.5061898 0.7841861 0.39653003 0.31496513 -0.31734288 -2.2504265 0.9636016 3.7362974 0.19258751 0.27953815 -1.6695263 -3.1037984 5.0259914 -1.9033632 -1.2708166 -1.5504712 -1.2022084 4.2349586 -4.9245462 1.1382252 1.6686512 3.8787153 2.4573076 -0.4572477 1.1392622 -3.5978398 0.39047965 2.5612452 -4.2974343 7.275392 1.4597393 -1.0817024 3.1878612 3.9660072 0.05827649 -3.66077 5.168725 5.141437 -0.20849918 1.9631182 2.3724043 2.9971411 4.4805846 -0.17731676 -0.4091056 0.7663918 2.7913735 4.068859 0.65228313 -3.5696738 6.761449 -4.0184665 0.52093047 2.000241 1.2736992 -2.8484836 -0.051541053 -1.7345606 -1.1207471 4.6276894 1.8136601 3.5367222 -3.3073814 -5.989143 0.030071966 -5.674951 -1.669192 -1.077641 -3.3642573 6.9522996 4.1781297 -3.5666552 -1.5664644 -1.1046959 1.2626137 2.977614 0.116291 -0.23717147 -2.5681102 2.4032474 4.79067 -3.0443506 0.040071785 0.7485228 0.29345933 -1.7996988 -1.7515023 2.838792 -1.4317956 -0.024166197 -0.48564494 1.2533643 1.2902592 4.8874793 1.7986016 0.54438764 -1.0856521 -1.6630151 2.6754346 -0.5742139 0.79569554 1.5437256 1.4589504 0.73689026 -3.500127 1.2011156 2.5343099 1.321413 1.8829129 1.1219987 -1.390614 0.08033861 0.6228694 1.6110646 0.03233729 1.3830761 0.05691235 1.2863766 2.909137 -0.22907335 -1.8014388 -2.6853075 -1.0471951 1.73488 -3.1219816 -0.31241912 0.06484032 -5.7646327 -2.8761892 -2.6126642 -1.8839954 -1.4673127 0.74207115 0.46798462 0.35247234 -0.2595895 0.27585042 -0.2982147 2.0119112 3.2688332 0.49467865 0.07001053 -0.83579636 -0.7766994 -2.575947 -1.2271432 0.60290885 0.113349766 -1.9616 1.9338375 -0.19996938 -1.7488911 -1.9714081 5.394414 1.5205914 -0.5736902 0.78151184 -0.7206563 1.2068301 3.3830688 -6.452746 -0.51261157 -0.17731154 -1.0063624 -1.2369978 -4.468403 -2.1025405 -1.7487518 -1.0055596 2.1974914 -0.054468565 3.97576 2.0349405 -0.9294366 -1.6800013 0.9945857 2.0658453 4.618594 -0.65219265 -0.31352836 -3.3586266 -3.0198789 -3.283783 -3.1739767 -3.147796 -1.4891919 0.8822049 1.8365082 -2.8681586 -1.6487623 0.99122506 2.8482792 0.45485878 1.2167709 -1.9000977 5.5858216 -0.8986412 0.36143515 -5.423413 1.3779011 -0.5768921 -0.31789136 2.7255964	3-[(2-aminoethyl)thio]-6-methyl-1-azabicyclo[3.2.0]heptan-7-one is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-aminoethyl)thio and methyl groups respectively. It is a beta-lactam, an aliphatic sulfide, an azabicycloalkane and a primary amino compound.
20	-1.2251151 2.024931 -0.9709166 -2.2890425 0.22477932 -3.7679126 -1.9201329 2.3987026 -1.3465397 1.3840697 2.2620225 -3.7060866 1.2540443 3.7736363 2.6617386 -1.2610767 3.0550668 0.8025357 -6.1159697 2.2953815 -2.1751716 -3.4910216 0.14433825 -4.552966 0.94822866 0.0010507107 0.8180799 4.711736 -2.0797462 -2.1603816 -1.3941941 -1.1619976 2.3171592 2.7319837 0.49206868 2.6912825 0.7671519 2.5282335 0.006781274 1.2725129 -2.0841374 0.46516874 1.220392 -2.961256 -2.572927 -0.46963957 3.3741271 -0.85612524 -0.322018 3.583455 2.9802363 1.2018456 1.760931 2.8516788 -1.0932498 0.69927645 -2.605223 -2.2788658 -1.5678916 -1.1725019 -0.91773796 -2.3715277 0.49026823 1.8624797 -0.7579737 0.268408 0.19722506 0.64965355 -0.07690157 2.2298398 1.7365566 1.0307881 -1.2890835 0.5760825 -1.153854 -2.6627908 -2.8809357 3.6264775 3.3344538 3.466584 0.11014471 -3.0873218 -0.28780586 0.04151097 -0.2141377 -1.0284077 -0.20676398 -0.32949868 4.2821693 -1.1099312 -0.31228888 -1.4343684 0.592835 0.97299004 0.9299636 0.9223831 0.36231524 0.016081184 -3.4797387 -0.43894744 0.39440238 -2.5123067 -4.6156645 -2.3551328 1.4026638 0.9461763 -0.7388455 -1.8087416 1.2815934 -0.6766266 -1.6872059 -1.4528034 -2.7315674 -0.96738493 2.3329284 -2.28417 2.4346657 0.12213121 0.18065423 4.373541 1.5267861 0.49945572 -3.497917 -1.3562115 3.4432294 -3.3420286 2.1928859 2.99353 -1.227913 1.2887131 2.9954858 0.4773651 -4.2938204 0.19413468 4.815622 2.2015383 -1.2739981 -1.5936666 4.885582 3.0371757 -2.2079785 -0.15501401 -0.31219342 3.2153437 5.5542703 -5.6271977 -1.7535169 1.1176201 -4.455513 1.6005623 4.508308 -2.4782722 -8.057938 1.477915 -1.9568713 1.6186761 4.091291 2.0337324 1.9441999 -3.5233915 -3.7104478 0.5789182 -0.9766348 -2.7634063 3.2247283 -2.3154962 6.8921056 2.9412808 -1.8030162 -1.3089787 -0.010720544 1.2447323 3.61064 -0.31978127 0.6047855 -0.9779293 4.277689 1.1200761 -3.7348547 -0.56546724 4.280651 -2.0716212 -5.094002 -0.62596047 3.666859 -0.013541535 -3.562805 1.2033585 -0.4542593 1.8310089 4.3091793 1.5445154 0.23699161 -1.0606227 -3.7894058 0.3010355 2.4679034 0.27393356 0.2124956 -1.1943576 -1.1777321 -4.4999285 1.8763809 2.666505 -0.88230586 -1.4832457 0.62703 -0.414056 3.648205 1.6467698 -0.497105 3.7620118 0.47739005 -1.4787141 2.7430034 -0.80808866 -3.0639594 0.66349924 2.0688567 -2.4472728 0.54680824 -1.6358083 -3.6312878 1.6104481 -5.129196 0.06071198 2.1173153 0.7021888 -0.41005313 -1.6923996 2.0226746 3.067453 -0.671251 -1.23879 -1.7409658 0.63513756 0.3815227 0.16427454 -0.38325682 -1.2499081 0.2849958 -2.3192036 -2.1814938 -0.086867064 1.571368 -2.0036104 1.2079191 -0.4264641 -1.4260929 1.7575339 2.0821478 2.786194 0.012446195 0.37810364 -1.7022395 -1.1138234 2.7651083 -3.810936 -0.5268301 -3.0833468 0.03020984 -3.8849878 -2.5005593 1.356757 -2.6846972 -0.074450314 0.7141979 0.07631782 1.2124994 1.07689 0.7712065 0.034442417 1.6917872 5.386901 4.066948 -0.18043862 0.94681275 1.714591 -0.15301555 -0.9146197 -4.5717106 -2.7591708 -1.9013462 1.4179136 3.2660162 -2.6964993 2.3075297 -0.63168997 4.131383 0.45202845 2.6580327 0.23919074 3.736549 -0.92689896 0.5139943 -2.8967748 1.8949302 -1.0244687 3.0503728 2.6783261	3-(2,3-dihydroxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 2,3-dihydroxyphenyl substituent at C-3; a microbial metabolite of quinoline. It has a role as a metabolite. It is a monocarboxylic acid and a (dihydroxyphenyl)propanoic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(2,3-dihydroxyphenyl)propanoate.
305	-0.31341696 -0.388169 0.5857135 -0.79042906 3.1129098 -0.74956006 -0.14806302 -0.23572117 -1.6354239 1.2960043 2.2071738 -2.5281212 0.031071246 4.2526855 0.7067034 -1.6189523 -1.5238907 -0.68889165 -4.90737 0.9313259 -0.20962471 -3.164487 -1.0928487 -0.62142456 -1.9110024 2.2059238 -0.72977096 3.015889 -0.3174414 -3.2084208 -0.18698777 -1.8717723 -0.59667027 0.40359893 2.0246952 2.4074605 -1.1975037 4.6754637 0.47029835 1.3189478 -1.1415406 -1.3903397 -1.4510741 0.2294944 -3.0305798 1.9230127 2.1551607 -0.8003621 1.1822649 -0.017178401 0.83848065 -1.4047211 2.4497325 -1.6813607 1.8741733 -1.4937476 0.6691109 0.3579716 -0.523578 -2.2513695 0.14914675 -1.8878435 2.0940652 1.449471 -0.16852805 1.0608108 0.028504342 -0.53143054 0.08570343 -2.818068 -0.4573501 0.60796016 -0.98395 1.3416219 1.1148981 0.82445747 -2.5360115 1.3388633 0.41654217 1.7958646 -0.3331369 0.5528067 -0.5970511 1.2090354 0.10248289 -0.0548985 1.7737616 0.37373582 2.71428 0.4186745 -2.08041 0.32527784 2.2574797 -1.1553795 -0.94244075 1.4659961 1.2226263 1.4352975 0.5061008 1.4638691 0.49506658 0.3556714 0.37885323 0.4007261 -3.0159538 0.9142796 -0.19190457 -1.2675097 2.3835125 2.733829 -2.9987364 -0.27351874 -3.1757948 -1.6377251 2.7279813 3.0595264 0.03404354 1.8092059 -0.074782476 1.7203182 2.9116864 -0.110274255 -1.6225733 0.9664498 -0.26426855 -6.9031343 3.478321 3.8777547 -0.6902719 2.3484147 1.3483903 -2.0751579 -1.6015077 0.077908255 0.9320779 2.1976144 1.160488 -0.25027782 4.4011345 0.76422065 -2.7483032 2.067599 1.3044527 0.56282675 3.765215 -2.2591715 -0.12442523 2.5252426 -2.1928709 0.44803387 1.7309811 -0.860236 -4.753228 1.0911411 -1.6573919 2.0495677 -0.08368593 1.8776082 4.5088935 -0.22823273 -0.8396796 3.1690955 -1.643023 -2.144689 2.7736804 -0.46417367 0.45351666 3.4021683 0.70718086 2.3655467 3.2356825 3.9831574 0.8957376 2.0515108 0.25448585 0.6552165 5.594324 1.025087 -2.7086768 -2.531073 0.4321956 0.5170953 -2.085127 -3.9546926 2.0581515 0.27288297 -3.182722 1.5197128 -0.86509377 0.715174 4.046136 3.6792955 -0.39552757 -0.66882396 0.8321961 0.36729276 -0.5912884 1.930453 1.128779 0.75711846 -0.33700913 -0.66210747 0.21168655 -0.55676985 2.1135306 0.31384623 -0.006689992 -1.0799899 1.3282324 0.45130134 -0.8980371 0.49326375 -0.6407436 -1.0587009 -1.4020126 0.8020878 -0.4383406 2.1866777 2.0532703 -1.4602512 -0.29593882 1.5724676 -0.9126308 -0.06556931 -2.080619 -2.0235376 -1.80075 0.16681755 1.6760554 0.044430256 2.5825071 1.1517144 -0.51440316 -1.4508519 1.5443139 0.036216237 1.3279396 -0.17840856 -2.3933651 -0.20071205 -1.2617176 0.19433321 0.932586 -0.72582453 1.2201608 0.5724167 -0.5006804 0.7020442 -0.22155185 0.6396388 -0.27182937 3.1267765 1.1194975 0.8114357 0.5561982 -0.9055228 0.9315306 -0.39225027 -1.4681633 -1.9906299 1.2495537 -1.7703786 -1.1494179 -1.640701 3.1069682 0.971352 2.0635076 -1.6674309 1.8938056 0.22217982 -1.5537294 0.061301753 1.6379919 1.6611581 2.1699924 1.5876565 0.25968874 0.019969404 0.53521246 -2.3422043 -0.52244437 -0.76974124 -0.7159608 0.5517135 1.3873402 -0.030951977 1.6456007 0.14240453 0.70581234 0.58710504 2.303233 1.8617394 1.6929128 -1.4885062 1.8435868 -3.2965426 -1.9456005 3.244385 1.7864411 1.4070714	Choline is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen.
9854073	4.182607 12.581533 -0.6248834 -9.537259 -12.738407 -16.99561 -12.782407 -0.4942999 2.1548147 10.04923 16.643492 -6.853167 1.2165089 15.729708 6.453218 -2.585932 19.897217 -1.8437873 -26.242561 11.771378 -4.219745 -17.439348 -5.42642 -5.9946885 -13.045562 -7.2570643 1.3421136 24.42417 -4.187535 -15.196287 2.494663 -4.905134 -1.6642972 15.098139 13.323378 6.2345247 1.6419597 11.650392 -4.8700237 0.5229234 -8.66158 15.730007 11.279819 -13.593643 -4.531281 -11.687124 7.5709996 -3.1787088 -2.8843734 12.50249 19.764305 -8.4480715 8.724709 2.3004742 7.0336523 8.648807 -6.7176747 1.1308591 -9.867382 -0.6193495 8.337303 -9.484594 -2.5361524 24.645218 -7.9683785 0.6421686 8.198632 6.194602 4.429463 1.3704859 -9.390925 9.937989 -17.396307 5.466256 0.09311589 -1.5779731 -17.961655 16.742746 8.13759 19.777037 -7.2243047 -4.205098 2.7014031 12.431899 -1.6558293 -12.374136 6.957624 -6.197117 23.465048 -3.9820619 -1.1644317 -5.9256372 -2.2148824 9.825695 -3.4644713 9.267294 8.081878 6.58471 -8.184763 -6.4169364 3.0465689 -13.38496 -11.492412 -5.759729 10.007339 4.2413435 -5.960956 -19.879478 -2.715323 13.517473 -9.447765 -5.6437387 -8.718215 -5.152444 15.977809 -7.347827 3.7688115 4.47392 6.714057 9.720353 1.7676349 0.9845323 -7.2715416 -5.2453227 16.673277 -25.888977 19.970331 10.31487 -1.5009217 13.764054 10.049869 2.8569586 -21.388685 14.517708 17.706896 7.2738423 -1.2609375 -0.87977797 14.677994 16.48852 -8.99138 -3.649125 -6.666433 3.4055302 21.489986 -22.07596 -8.499649 9.943126 -13.452427 -0.74207675 5.9284124 -5.149416 -24.405018 7.938033 3.9588053 2.5225842 8.225733 7.20598 13.539989 -15.634921 -14.804851 1.9021966 -8.104345 -8.222553 -4.619033 -1.8190386 31.95477 16.779642 -23.168322 -7.5427732 7.1228466 14.111818 7.22251 5.6739497 -2.7616408 -10.134355 14.039595 17.690557 -10.946545 -3.335339 4.768703 1.2464594 -16.73692 1.1399438 2.812882 -1.6877348 -18.015453 9.615494 2.2514684 2.8187304 12.675166 3.7987363 3.107041 -8.094 5.8085966 -2.7039816 16.222622 -2.0351303 1.1258837 5.888526 -2.9199438 -8.11516 5.7764993 17.355864 3.8617015 3.4679794 11.005564 2.3955956 14.02955 13.19845 4.2722635 1.8712072 -5.234741 -7.6837134 3.4978576 8.208659 -6.6313996 5.9226093 7.0848255 2.5190651 6.247119 -12.3894415 -9.25698 0.87389636 -15.430735 -7.2607355 3.7308252 4.7405443 3.3655696 5.1281066 11.335602 16.728817 0.9123106 -4.969121 -0.12248996 5.137616 0.5702475 -0.97822475 -8.243598 -10.909859 -1.3543763 2.3747616 -6.2425914 -0.0680525 -3.5383573 -8.568216 -0.17993553 1.790546 -11.648951 -4.980383 3.5062976 9.927516 0.12946473 -2.2944057 -4.5696054 8.893478 3.7539234 -8.327341 5.6055145 1.1104028 -8.583107 -1.7247779 -9.847887 -2.4542723 -7.157823 -5.8070507 -3.6764998 3.2287376 6.2406874 -1.3764645 5.5335393 -9.886964 1.0944741 17.647076 19.046688 -7.6883655 -0.13309748 6.3879166 -1.9302104 -2.3047912 -22.341726 -10.867278 -12.455374 13.945882 6.783843 -8.598593 -1.5695765 -2.886827 14.035011 2.7465777 12.565592 -1.8924174 27.523874 -4.2959275 -4.427999 -24.641602 1.407601 0.6475254 4.185807 15.418848	Cabazitaxel is a tetracyclic diterpenoid that is 10-deacetylbaccatin III having O-methyl groups attached at positions 7 and 10 as well as an O-(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl group attached at position 13. Acts as a microtubule inhibitor, binds tubulin and promotes microtubule assembly and simultaneously inhibits disassembly. It has a role as an antineoplastic agent and a microtubule-stabilising agent. It derives from a 10-deacetylbaccatin III.
44237370	7.7735047 20.056257 6.3088264 -7.541548 6.2082605 -24.429163 -4.5610056 15.284545 5.0254173 12.954494 16.677036 -13.999668 -2.6254432 7.454913 5.446846 -10.51389 4.5184655 -1.7610383 -30.935934 12.42773 -22.164812 -18.897629 -17.595203 -15.81755 -16.952047 6.524717 4.5171237 16.83029 -8.128684 -15.369114 -0.79791665 -3.6220853 0.6470667 15.57995 18.880663 8.128325 3.8511398 18.53392 -0.4389176 5.301503 -14.457079 0.2575588 -4.0217934 -7.8574038 -17.159952 1.045063 8.282846 -0.17480814 -3.6706767 8.625146 22.42273 -0.6912179 13.393351 10.004729 18.162666 -5.104709 4.019331 -1.3750407 -10.048578 -12.245357 6.2894716 -12.681789 10.174929 13.093825 -2.8768134 -0.9316691 8.996737 1.4071634 4.560945 2.4404895 0.24344307 8.23434 -19.716228 6.8722353 -2.4700572 2.456856 -18.378782 7.1285353 6.1968427 6.299881 -8.943396 -10.845524 -1.7079923 7.3126907 3.3421428 -3.9094708 13.109941 8.728779 16.157965 -7.4121222 -4.3386526 -0.92927635 4.9269357 3.0512898 -7.722813 1.9320365 14.565164 -1.2955791 4.872841 2.690591 9.927883 7.9394345 -10.79186 -2.4298651 -2.3050933 -4.07462 -0.107755005 -1.302901 6.7519403 21.234917 -18.608734 -6.3775225 -12.397581 -2.2782688 15.802053 0.43780643 -2.7634244 0.8671259 13.941174 12.136514 18.8883 -3.1135182 -25.191439 -0.8157784 11.529849 -22.157108 28.503004 16.410885 -2.403441 19.799831 13.452147 0.41117692 -17.968088 18.775923 24.211958 1.2134578 7.3552504 -0.42330694 26.598108 14.565236 -1.2389622 -7.054568 2.649051 16.484562 27.024107 -22.251026 -3.3250136 25.458363 -21.086866 3.181727 14.252319 1.589357 -23.337692 1.4384594 -4.9136724 4.394993 18.336456 20.356329 21.969336 -10.662971 -13.5323715 2.5565164 -19.90999 -11.378101 9.292687 -12.476193 27.758411 11.041604 -18.599586 -0.90071625 6.597465 13.35143 11.361075 -7.1088395 0.8394046 -6.532261 23.605341 10.97119 1.0217845 -7.537652 1.7544194 -0.6442497 -8.0127 -3.0583248 11.586302 -0.030962616 -3.8959835 -2.2675526 4.462863 0.21715114 14.582485 13.62854 1.9805582 -2.4245543 -7.2076783 4.247285 3.3204434 -3.5683625 -3.4710891 -1.9611678 -8.736949 -11.221533 11.230596 17.849073 3.016365 4.250525 2.9323742 -2.9398754 13.828578 14.056667 3.2842267 2.503762 0.024954408 4.3112397 -1.395525 11.086721 -4.4538736 6.5102816 12.568285 -0.6164982 -2.4174182 -8.115834 -8.235105 7.696807 -17.312704 -10.661699 -4.0876875 0.77366835 0.5365153 -1.7346048 -1.3751085 13.518071 -5.220415 -7.3300753 3.4318583 1.5323557 18.672562 -4.9736524 -2.264377 -5.050553 7.8065457 0.5651158 -0.36187416 -7.737222 14.444476 -0.99384695 2.473639 -6.067729 -4.0447264 -1.4258306 14.341431 8.509768 5.763194 0.124464765 -3.30205 7.753313 5.3489857 -18.44693 -4.4566803 -3.5598938 -0.14763921 -8.306615 -2.143249 -3.9595423 7.515331 -3.290719 5.5344996 3.9635394 10.85512 -6.2954245 1.1060113 5.9063363 13.492471 -0.9178284 23.363077 4.4919124 -0.4942745 -13.742651 0.86466455 3.4672945 2.1561563 -6.6855497 -8.458606 1.7041268 14.544913 -8.477244 -0.18702282 -7.6839104 7.650208 -5.796861 17.300701 0.87485874 15.358748 -8.064838 3.591867 -18.505816 -4.230066 9.334269 5.67966 8.336827	(S)-3-hydroxypentanoyl-CoA(4-) is a short-chain (3S)-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypentanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxypentanoyl-CoA.
13014096	9.208079 8.060204 1.1198139 -11.394273 -3.8423576 -5.1166973 -9.528737 5.615471 -9.440723 9.707958 17.711977 -11.94794 7.9226036 5.7451243 2.5073621 -8.53738 7.728359 4.2829657 -15.181553 0.88189137 -3.6182382 -8.237879 -3.0120354 -14.654696 -8.271394 5.6594605 5.5305266 20.990705 -7.292396 -11.315416 0.31109518 -2.2333522 -2.4766455 7.2301497 16.005222 7.076291 -0.6401378 11.079235 -0.77475244 5.963685 -0.92939293 -5.777413 5.0656 -7.3359118 -7.923468 2.2269988 -1.625278 -0.028429557 -1.2440046 3.8926282 12.362774 1.0960747 4.138171 7.422439 3.4138978 -3.216672 -1.3434062 0.8201583 0.6195208 -3.39679 2.7502048 -9.318918 -2.3662972 16.784105 2.4806292 2.908458 1.0324492 0.9020854 7.2444305 -7.0604367 4.1489053 -1.7262666 -12.710589 2.4894128 -3.1894307 -1.9687785 -6.8978004 12.529452 6.6985483 4.958863 -9.23781 -2.2977006 -0.65061826 12.907966 2.6986506 -1.7255061 -1.8115828 -2.83093 17.84287 -8.525055 3.0021913 4.7637234 7.939415 2.1784031 -0.17849937 2.0870104 2.766371 -0.3641839 1.2844428 6.1289296 7.869351 -4.916692 -8.4813595 -1.1286988 -8.159801 8.749518 -0.92756206 -3.8839602 3.9749997 10.291638 -6.2233987 8.094384 -13.299307 -7.5807014 2.675945 -4.948139 -4.109881 6.256901 8.141068 16.31362 13.568244 2.1865537 1.6117449 -1.0541627 8.394545 -22.262197 12.385331 10.884538 0.5808794 11.446049 10.107309 -6.796121 -12.605987 6.436521 11.224731 -1.2119769 3.8319247 2.7242928 20.757912 8.714245 -7.367354 1.5995661 -0.5722095 7.5463037 11.192229 -25.791744 -10.232384 12.859876 -9.6476345 -1.3049372 -3.8086448 -0.98160595 -13.097967 6.2966194 0.939505 -1.8850286 3.4957814 14.249268 19.214327 -6.346224 -13.219058 6.8816137 -6.009113 -10.106835 5.762261 2.5591168 6.790296 15.54067 -7.6329045 4.6974435 4.135453 15.386732 -2.9773571 5.2094536 -6.4689465 -1.0928676 13.252799 8.5819025 -11.558453 -9.4364395 2.659601 0.8051558 -11.427157 -0.34608966 6.924309 2.7973304 -9.191596 3.0619457 0.69881654 7.0209727 5.603896 16.111208 2.8319561 -4.354253 4.6356564 3.5699792 8.662767 1.0024198 7.8572645 5.4961824 -1.4212205 0.89502764 4.0723586 7.159465 -0.5871581 -6.302958 4.672582 -4.318298 4.0057716 0.19760843 -5.206595 2.2565095 7.4457865 -10.286657 5.5121603 -3.1187963 -3.0495493 -6.0411086 8.353691 -0.020890325 0.95060235 8.076944 -11.099592 4.2291045 -17.974539 4.2455816 -3.5935874 0.805678 -3.9580023 8.74669 0.08770047 4.9504237 -2.634004 -9.51163 1.8298357 -0.8107445 7.896612 -4.1689653 -6.49164 -7.569274 -4.215194 -1.8203686 0.37271845 -4.01631 -1.3046408 6.124329 1.5918002 1.532991 -6.587773 8.169129 5.3253074 1.5947756 -0.33043632 0.6236801 1.0600652 -3.2171164 9.201137 -6.751221 -5.50225 -7.991357 -1.5428902 -7.450754 -7.1863627 -4.6230054 -0.6060042 3.4746258 4.9306126 -3.4767709 9.251045 -3.1607687 -6.0682807 -6.205462 2.8265707 8.190606 -2.5129242 9.396621 -4.08653 1.9133204 7.1120334 -5.4403806 -14.806486 5.039351 -6.0550504 -1.557947 7.2418437 3.6715875 -1.0171752 -0.48999897 10.158478 10.750707 9.764992 4.832479 7.829397 3.302716 0.36264592 -10.748313 4.7521477 1.3721364 4.0742803 7.5667768	13-cis-retinyl hexadecanoate is a retinyl ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 13-cis-retinol. It derives from a 13-cis-retinol.
9958186	-1.236709 4.3496623 -0.00380598 -7.730161 4.5058956 -6.51772 -0.86478233 9.2046995 -10.168043 10.396114 4.6229367 -8.702929 4.138685 -8.889877 -0.26154798 -7.3698707 2.383494 2.3794177 -13.567944 3.3285716 -9.596579 -8.860034 -4.949411 -19.125515 -1.7085158 13.819317 5.072667 9.465346 -6.862011 -12.943333 -3.3799767 -4.897135 -0.86274785 12.621052 6.266091 6.9204597 -7.0556593 19.162647 0.6517135 12.880232 -4.444611 -10.565884 -2.9826357 -0.8280449 -14.0194025 3.068688 -2.277632 2.3490362 -5.566546 9.040469 6.0053725 2.7692966 8.442971 8.384733 8.825698 -5.240841 3.673247 -0.3094525 0.5338832 -5.8654666 -2.9894266 -7.0039077 7.9638596 10.918308 0.3962635 1.2713248 2.4903784 -1.02649 2.491856 -0.1247091 2.6709318 3.9572728 -11.597387 6.290627 -5.5212107 -3.49386 -3.3038342 1.3252912 6.582939 4.287343 -9.510779 -6.1416802 -4.0893574 9.279797 5.3639297 -0.9611884 3.1005518 8.722535 12.603541 -3.573845 1.7456808 10.435419 2.20113 4.9909725 -2.6698158 -1.8546716 2.4907446 -4.6794686 5.747829 7.4444895 4.9625835 4.381564 -7.4336195 -2.1991053 -4.654318 2.748481 1.0359302 -0.057390887 2.8157594 14.197954 -11.263329 3.5494769 -14.232235 -2.1771128 -0.21307287 -2.253339 -0.32368463 6.145787 -0.37007788 14.011036 11.903976 1.3772591 -7.2275643 -2.5267255 5.2346644 -17.333979 12.95341 11.525593 1.3232043 13.0841 17.986063 -8.815795 -7.396267 10.982749 8.875492 -4.261835 1.008517 -0.44081706 20.550173 0.75032145 -8.812543 0.36505684 3.76419 9.257106 12.199707 -17.515366 -4.7605777 12.934597 -14.369447 2.581832 4.669813 -2.7729626 -6.2755175 4.706375 -6.60321 -0.89704394 12.909096 9.699519 18.54268 -4.608585 -16.683496 1.579608 -10.465826 -8.280425 10.56775 -3.2444537 10.862847 13.162036 -8.1417 6.501416 2.4180746 6.8082285 0.8998228 3.2014582 -0.08154431 -5.30552 18.77604 9.848802 -19.455862 -15.430497 8.038404 -0.54354656 -8.165882 3.2767859 11.157816 6.340535 -5.5971074 3.6430492 3.33024 8.261916 10.275834 15.090479 -1.3069166 -0.77091444 -4.2643347 2.3126678 4.455854 9.439172 4.7906528 -0.3897736 -9.407139 -7.354263 6.3250637 6.9519525 -0.72483635 -10.146678 3.2109272 4.652406 -0.28816327 3.7616806 -3.9144585 6.2743435 9.349468 -9.916769 7.755661 0.9070663 -12.866754 -1.5272739 8.608428 -2.5504282 -2.3506181 8.409217 -7.3524017 8.383421 -20.878733 1.2886958 -2.1898263 3.8933663 -6.0002704 4.473141 -0.3354561 2.327166 -11.979446 -7.6147103 2.4629261 6.940354 10.303056 -1.8824263 -2.2152047 1.2454393 2.0942605 1.1972566 2.1409428 -2.6894383 1.2508023 -2.1861053 5.204954 -4.0005875 -5.643808 9.950296 12.395119 -0.37981415 -0.52513003 6.0293818 -2.8765862 -3.7849894 12.000648 -11.1414 -4.361456 -6.447892 5.767849 -11.611121 -1.1782055 -4.458278 6.3645544 1.9504215 7.3629365 -1.1462264 12.041684 -4.063855 -9.246126 0.4663426 9.088397 5.3800197 7.2496376 6.475565 -7.306609 -4.517202 4.1902575 -5.2492933 -10.110687 -2.0694897 -2.8077765 -4.728412 12.591383 2.0240726 4.8791943 -0.09658618 8.814442 3.715515 13.788507 -1.5486695 6.821363 0.9104255 3.5247066 -10.722163 10.051817 5.872973 11.613194 5.0520897	IC202C is an aldoxime isolated from Streptoalloteichus sp.1454-19. It is a siderophore which exhibits immunosuppressive activity on a mixed lymphocyte culture reaction (MLCR). It has a role as a metabolite, an antimicrobial agent, an immunosuppressive agent and a siderophore. It is a hydroxamic acid, a primary amino compound and an aliphatic aldoxime.
44444955	0.8276277 7.5586743 0.9617088 0.032543838 0.9926317 -10.558169 -1.4284718 5.6842012 7.4190493 1.5991446 3.102863 -5.1728044 -2.818943 8.268839 1.0086435 -3.782749 1.8678567 -0.48059583 -13.99772 6.0818467 -6.4861417 -6.8768277 -7.4030604 -3.3376956 -6.5696073 -0.008150578 -0.7090549 4.160032 -1.5472741 -5.583057 -0.7138952 -0.8804485 3.7058885 5.2773557 8.997079 1.7340847 1.6198144 4.520301 -0.095511496 -1.4767505 -5.4634995 2.7939796 -0.8006862 -2.2395332 -4.634969 1.7176055 3.0749848 0.955375 -0.8631885 3.1515844 8.016402 -2.5429432 4.358839 3.2025023 5.6347632 -2.6623037 -2.0329673 -2.3825593 -5.37511 -1.7661175 1.6926659 -2.2953372 1.3136365 3.8610659 -2.3687358 1.3207002 1.5319686 2.775663 1.9546704 -3.0132782 0.8400377 2.9291003 -5.1265244 0.9960872 -1.0491768 -0.9393139 -8.293303 5.7493186 1.8732396 3.4765022 -1.5965396 -6.595923 0.35040775 1.0914314 -1.5482199 -0.83587706 7.168072 3.5698283 4.782076 -3.6527464 -2.570309 -1.3711321 1.3785336 0.19885114 -3.3014414 0.39888272 6.0252767 0.071504265 0.53831756 -1.3280283 2.4796302 1.6565189 -7.827645 -1.1730686 2.8463101 -0.52241325 2.819819 -1.4322982 1.3427337 5.2085 -5.1338134 -1.7353036 0.20233068 -1.7628523 9.645713 -2.1891675 -0.13256311 -1.0154076 7.5107136 4.6225495 7.757411 -1.6574613 -12.663272 -2.33259 5.1787148 -9.275348 11.729647 5.9834037 -0.6121752 6.442513 3.028141 1.985102 -8.123321 7.3167005 13.795629 2.9509997 6.884178 -1.2038183 8.481464 8.893677 0.7856091 -1.7447025 2.184822 4.453792 12.439779 -3.5720131 -2.2423544 10.657795 -7.0610366 0.5584363 7.114426 2.4346771 -11.796974 -2.1769814 -0.019817501 2.419248 9.015963 4.9721656 7.623535 -4.030413 -5.808956 1.7799172 -9.006801 -2.105502 2.7863686 -7.0147805 14.625899 2.975381 -7.2279763 -1.1145005 3.7954974 3.5668902 6.6001024 -4.0697503 0.029732741 -1.6609044 7.0488157 3.2590032 4.433184 2.6216526 -3.066189 0.47378471 -4.418398 -1.6323777 3.2325177 -4.3152595 0.6034807 -2.008384 1.2588645 -2.6282241 7.3003707 4.054643 1.1743536 1.0871966 -3.0295115 2.9661632 1.5637124 -2.568372 -3.1365726 -0.449367 -1.8569905 -4.056493 4.265819 7.0265803 3.5850832 4.4047356 0.7084912 -1.5053118 4.6869893 5.790519 2.4772055 0.41006228 -2.0385041 2.7051291 -0.8102273 3.0459998 0.3653793 3.3789487 2.9930897 -1.8800344 -1.8478717 -7.539214 -3.9165754 1.9275773 -3.8356028 -6.5202756 -2.2470167 -3.722453 1.3549122 -3.3297472 -1.0868003 4.014076 1.4507173 1.7415494 -2.1994252 -0.78039074 6.848194 -0.8630307 -2.2723918 -1.7948005 1.099139 -4.9557543 -4.1721864 -1.60284 5.8870907 0.06044071 2.9435494 -0.751518 -0.6786528 -1.32524 4.938729 2.249277 0.7590266 1.3669894 0.5349566 5.700978 0.2523763 -9.071719 -3.047469 -0.49696225 -2.2922611 -1.7139297 -0.9957004 1.2189125 -0.79419863 -2.5920722 0.51260275 0.74649507 2.7345655 -0.45637205 2.2402039 1.7973542 3.2147098 0.037967026 9.460176 4.877586 2.4386983 -5.190949 0.62491435 2.1159954 1.1523689 -5.437412 -3.9116483 0.6491537 4.792777 -5.9437423 -2.1365898 -4.1450725 4.2052894 0.47744578 2.9148932 -1.3904108 8.820384 -3.4894094 2.2911005 -5.1890845 -2.6435494 0.4874806 3.0178847 3.3340647	6-azauridine 5'-monophosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 6-azauridine 5'-monophosphate. Major species at pH 7.3. It has a role as an antineoplastic agent and an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor. It is a conjugate base of a 6-azauridine 5'-monophosphate.
25244947	-1.5888118 1.709789 -0.618724 -4.990203 -1.7490861 -5.162654 -2.9109838 2.7038045 -2.7907233 4.5821533 5.4332323 -5.2733755 3.4693494 5.2941027 4.931359 -2.5614347 4.3034997 0.29318208 -9.948532 -0.29091138 -1.1423849 -5.4404087 -1.5939267 -7.5632052 -0.28514418 -1.2228843 1.7812307 9.861515 -3.2230992 -2.6662886 -1.1490159 -1.9520918 2.3941295 1.834235 3.7831905 3.7382543 0.35510632 3.2892122 0.3680593 -0.87939984 0.97464985 -1.0587866 1.2072572 -5.725267 -2.9443398 0.23437287 3.582859 0.07227874 0.0005020723 6.358377 5.3837013 -1.000802 4.6807218 4.8635545 0.7505455 -0.11973574 -4.815864 -2.8347638 -1.9201255 -3.3439827 -0.1616849 -3.6791532 0.18763754 4.3414593 -2.0656235 0.8922372 1.4855374 -1.5526401 1.6275268 2.3711228 3.516405 2.6609316 -3.8664255 1.3417205 -2.412954 -1.6516247 -5.0369806 5.382495 4.397212 0.42404497 -1.5909778 -1.7298812 -1.5259106 0.8265523 1.4550253 -0.88655746 1.3311583 -2.0721743 6.8847494 -1.6199714 -0.18253525 -1.5205437 3.6262174 0.26981863 1.0979562 0.31149274 2.2624803 0.8507588 -2.7867756 -0.61305535 1.6930275 -3.1257756 -7.1631002 -3.4576135 0.8216504 2.3489256 -0.83683413 -1.4712867 3.4931247 0.39983398 -2.778022 -0.9745593 -5.065857 -1.7981169 2.3537488 -4.197534 0.05363345 1.1647769 2.5330594 8.136186 4.0201373 0.9438693 0.92076486 0.5983376 4.0003266 -8.068125 4.0296235 6.3835826 -1.8871381 4.1638455 3.9472535 -0.013390221 -7.5971093 1.9105704 7.989803 2.317315 -1.396403 -0.082820535 10.305315 6.323079 -5.1096106 -0.22011124 -1.079115 5.3753004 7.2671595 -12.8381 -1.8667102 1.2670066 -8.825917 2.118999 1.8806033 -1.9275347 -12.3410635 3.9451122 0.35015726 1.3031663 5.372557 5.3011913 6.018703 -5.7710657 -7.1280828 1.2331089 -1.0287714 -5.6035047 4.3980656 -1.6875954 5.929587 5.3586197 -3.578701 -0.82582307 1.0742484 5.025514 3.4013357 0.41489267 -1.3601725 -1.9997799 6.9763556 4.370582 -4.6727657 -1.1135855 3.026417 -1.1863213 -7.261965 -1.6155037 5.4347606 -0.046305 -4.4367385 0.9834346 -0.71620196 2.3998377 3.216758 4.513253 1.5939775 -0.8127756 -2.8840504 1.0678264 5.554147 -0.6089852 0.22762167 1.0607444 0.9457368 -4.345478 3.5711184 3.1229422 -0.7522452 -2.1252227 0.83553994 -2.8758624 3.8805132 1.556966 -2.6311815 4.705795 0.48622143 -4.80498 3.6508124 -0.8529024 -0.21664439 1.1663514 3.860856 -2.8055565 0.8126739 1.2090447 -5.436429 2.034645 -7.8667254 2.4176576 0.90627134 0.7770883 -0.24066414 -0.8720178 2.0970297 3.8564956 -0.56935024 -3.1540298 -0.67775977 0.10315554 -0.11627158 -1.5495131 -2.0941627 -4.7253246 -0.18619221 -0.4820701 -1.402043 -1.8084561 0.2634199 0.5962343 0.23743445 -0.13381258 -2.5890734 4.9173007 2.235835 3.3011026 0.73117566 0.93430465 -0.62188 -2.746081 3.1710181 -5.2660804 -1.4121208 -3.6315916 -1.6746 -7.253457 -4.2466826 1.4748201 -3.4984612 2.1479058 2.2675447 2.4298303 2.0456052 0.49372008 -1.0487856 -1.5655966 0.86202264 6.9340014 4.527734 2.204964 1.1420428 2.9633274 2.4184825 -0.54379994 -8.002622 1.6468929 -4.9331174 1.2819262 4.9418645 -3.0264478 1.1787515 -0.5462258 7.8626165 4.094429 4.161295 2.344232 5.2387395 0.43737295 0.6298485 -4.5173717 2.8298626 0.42894822 3.2711515 2.9922893	3''-hydroxy-geranylhydroquinone is a polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dien-1-yl group. It is a polyprenylhydroquinone and a terpenoid. It derives from a geranylhydroquinone.
440403	-1.0501786 3.08037 -2.7941003 -2.5173345 -1.0256817 -3.5162764 -2.381566 3.341975 1.5151708 0.22049826 1.9432192 -4.5727177 0.5254656 4.9045134 2.5259771 -0.7349601 3.076445 -0.30715767 -6.865916 3.5869057 -2.158937 -4.4335265 -0.17928234 -4.3979177 -0.10741122 -1.1579895 0.8000023 3.9388416 -2.386798 -3.4553332 0.45654786 -0.6767067 2.5413918 4.4105134 1.720156 4.792007 1.6969538 2.4277577 1.0962433 1.476858 -2.2261214 2.2310774 -0.3063567 -3.5302706 -1.623059 0.3671216 3.3445516 -1.2287196 0.06676951 3.1130803 3.7371123 -0.6309888 1.2418072 3.8178437 0.7914017 0.006456554 -2.1226506 -2.3797455 -1.2619576 -1.8398535 -0.3510893 -3.0475993 0.21858491 2.0008817 -3.282447 1.3375429 0.8347306 2.3363857 -0.6008225 2.460388 2.3669388 0.33957237 -3.3528502 -2.1862116 -2.5648596 -1.3067905 -4.823243 2.6168678 4.8202896 4.9415255 -0.33325082 -3.108699 0.63183504 2.0567617 0.28415346 -0.72672784 -1.5767225 0.362334 3.5528717 -1.6276526 -2.5465329 -1.4590394 0.4302582 1.5914613 0.26975426 1.3781033 2.2925844 -0.52896476 -3.6122794 -0.33146787 0.29048163 -4.063433 -4.2638044 -1.5475583 1.5393182 -0.97125596 -0.9993236 -0.982214 -0.28919858 0.03960423 -1.0348378 -0.19247416 -2.1379082 -1.9283473 2.2861307 -1.7770414 2.1393278 2.0153816 1.8250992 4.776296 2.34647 -0.62640053 -3.5074139 -1.9147369 3.0716195 -2.206417 5.936641 2.1314626 -1.2960516 1.0912244 3.112832 2.2887797 -6.572786 2.3380797 5.7813306 2.2644691 -0.31179878 -2.1731882 6.7376833 5.8489084 -1.3824128 -1.6735151 -2.9261785 2.4706137 5.351955 -6.7306232 -2.2923443 2.2249599 -4.0950174 1.0464034 2.8400393 -1.4191068 -7.6681285 1.0103812 0.031566724 -0.08778124 5.2155914 1.5288231 1.7484934 -3.9341967 -3.04435 0.07284427 -2.1877966 -0.9858118 2.6397657 -5.143279 6.8887324 2.6469054 -2.4908438 -1.3565643 0.24678236 -0.343761 5.0455704 -1.2045146 0.14843507 0.24438617 3.709039 2.8578284 -0.531523 0.1878483 3.1936262 -2.5952623 -3.709658 -0.7759853 2.501858 -1.3592083 -3.8626647 1.7685168 -0.18882504 0.73950267 4.8586044 1.0578041 0.92950064 -0.38255265 -3.2150488 -1.6261462 0.54531485 -2.094294 0.18141243 -1.7649592 -1.1398246 -2.756225 0.18699701 3.66673 -2.4227362 1.02169 2.7645347 -1.7685684 4.732801 3.6570086 -0.042282015 3.5485187 1.1005973 1.5594573 4.136678 0.27610385 -1.831295 1.5239197 1.9007201 -1.4538622 -0.43996972 -1.5526682 -5.495906 1.5120056 -4.7820215 -0.6531097 2.226141 0.012434468 0.36454508 -2.7384338 0.96265006 5.4184284 -1.41605 -2.1614833 -0.1494733 1.0021024 -0.6141741 -0.235959 -0.0996345 -0.5522824 0.21513666 -2.337876 -2.9046326 0.5991132 1.3003372 -2.948966 2.8588946 1.206639 -1.7392849 -0.21244606 2.7019954 2.2980552 1.4591511 -0.38469467 -2.5127196 -0.42840433 2.7975 -3.8723018 1.9894634 -3.0436926 -0.7845615 -3.5304623 -2.6537027 1.0459312 -3.3896348 0.15391617 1.2089267 0.83882046 0.16312423 0.6490226 1.7935 1.1150974 2.400556 5.9968314 4.094141 -2.8297572 1.2479808 1.4575996 -0.6228987 -0.7424587 -3.4182806 -0.7414726 -0.3030091 2.2234867 2.8201365 -3.7339828 1.614648 0.067354456 1.1544306 -0.86786294 3.3950353 -1.3180606 3.0955799 -2.1599662 -0.45176655 -4.4558067 1.5293707 0.26310414 1.9452479 2.718661	5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid is a monohydroxypyridine and a member of methylpyridines. It derives from a cinchomeronic acid. It is a conjugate acid of a 5-hydroxy-6-methylpyridine-3,4-dicarboxylate and a 5-oxido-6-methylpyridinium-3,4-dicarboxylate.
10296883	-0.8340072 12.470648 -7.7873416 -3.1755023 -0.44047835 -6.169628 -12.990189 4.8447075 -3.72913 2.0501654 5.41923 -8.90937 0.15893641 16.767422 3.361728 -3.597938 7.4294467 5.799247 -10.874212 6.605322 -5.9087706 1.7071164 -3.958251 -8.704616 -1.7348901 -4.392797 -2.3184733 10.528424 -5.3779535 -4.8816743 -2.1701975 0.22009206 3.8964581 5.6870365 2.9750032 4.3517485 3.9638684 2.3700912 -1.6873472 -3.374502 -0.015482396 2.0139315 2.1250937 -4.9922767 -2.8414757 -2.8508315 10.577838 -6.172883 0.7985395 0.3384497 8.712979 -1.2577105 4.2324243 4.2687254 -7.125719 -2.6587317 -4.9471664 -8.230187 -8.686062 -0.84223235 0.067818895 1.475755 -3.6779563 3.347544 -4.6179066 2.758673 -3.933068 3.8472672 -3.221836 5.0046906 -0.9759362 3.1728995 -3.3533394 -3.6669328 -0.90829647 -2.287068 -4.2122817 12.676252 12.092536 14.50437 1.5657032 -6.656341 3.4133377 5.6527076 -3.5089846 -2.1060324 4.5696435 -3.3670735 11.839895 -8.5809555 -4.5932236 -8.333106 -2.1260633 -0.008336723 -3.566556 6.4059825 -4.6628165 -0.4007735 -9.301556 1.9705076 -6.3989134 -9.614666 -10.545159 -3.477531 8.227283 0.4723537 3.4028268 -7.1835384 -2.1179461 4.4496565 -1.7449199 -7.4454 -7.2558527 -3.6934426 16.045841 -7.4739304 4.1982913 1.4683251 6.023162 10.470824 2.878563 -4.0830173 -11.734634 0.8991345 14.05371 -10.117858 12.591759 7.7989774 3.2457957 5.634303 8.789216 -2.309176 -15.649715 3.4732754 15.516012 4.8947954 0.55765617 -6.5737243 0.8404033 12.4574795 -5.4536223 -2.3777454 -1.0815315 8.816849 11.8560095 -2.0718648 -5.07773 5.147122 -9.555979 2.292535 11.863447 -4.455049 -20.55245 1.1382363 -3.2084794 -4.1623755 5.516594 0.3966573 1.6688056 -12.287223 0.61333334 0.2270691 -13.560691 -3.9667206 5.1567984 -10.104498 14.56775 4.737956 -2.4910853 -6.1789455 -4.921523 -4.7064476 11.024813 -4.6628356 5.1976767 -4.794297 1.0777192 1.6332507 -5.080484 4.0027127 11.427075 -1.5084736 -4.400369 -3.5723693 7.9214597 -5.3661604 -9.074199 9.646505 -3.1994889 0.03411907 15.394031 -2.9641244 0.47026423 -3.5754662 -9.346747 -2.030742 4.0369163 -4.4468794 -2.1256227 -0.5672063 7.4494987 -14.697317 2.1402004 2.2705634 1.5185952 8.225604 4.1482744 -6.5876093 9.638822 6.1733847 1.2562375 12.824601 4.712432 6.9353805 11.497053 2.2203045 0.71215796 1.1640944 -7.753737 -2.4305022 6.2721543 -19.010801 -6.866688 -10.146283 -12.391504 -2.0929813 9.092854 -10.073838 3.9819505 -6.477985 -1.0851871 8.498653 7.310665 -4.513947 -0.59109837 0.2845636 -1.7330091 1.1652738 5.566423 -1.9602683 2.0025399 -14.740869 -10.156599 -0.5622381 -3.9045413 -5.69324 6.0271378 3.43011 -5.860636 3.3178673 9.462909 8.158095 8.072005 -2.0762045 -8.420206 2.4524927 7.3921466 -9.728058 3.2006106 -12.273555 -2.601821 -4.590726 -14.206877 7.782066 -12.188491 -0.5413649 -5.5784097 1.7670858 1.7486416 8.086105 3.2840252 -1.9333357 0.06890246 14.39019 16.073896 -8.844943 5.746456 4.3832774 -5.1980567 -6.925447 -12.22254 -10.1206045 -8.315281 9.971526 4.262227 -7.159258 3.781827 -0.62018013 5.8618517 -4.119988 -0.6145077 0.15982826 13.1326475 -5.57777 3.339028 -6.673367 3.4112234 0.61636806 -1.8595723 4.68359	Sotrastaurin is a member of the class of maleimides that is maleimide which is substituted at position 3 by an indol-3-yl group and at position 4 by a quinazolin-4-yl group, which in turn is substituted at position 2 by a 4-methylpiperazin-1-yl group. It is a potent and selective inhibitor of protein kinase C and has been investigated as an immunosuppresant in renal transplant patients. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, an immunosuppressive agent and an anticoronaviral agent. It is a N-alkylpiperazine, a N-arylpiperazine, a member of indoles, a member of quinazolines and a member of maleimides.
52921649	-6.072664 19.358448 9.577999 -4.290631 -2.1855721 -39.158558 -0.09149321 -3.0535603 18.822657 3.3481112 -0.862529 -9.511323 -19.9189 15.177409 4.681991 -0.5597043 8.087279 -12.434353 -48.84977 22.887035 -13.581585 -26.779194 -19.424858 -11.131627 -17.615358 7.2187805 4.033758 12.897667 4.864193 -11.107983 7.200494 -7.4790874 3.0358224 16.360273 34.513428 1.3172297 -8.569857 19.49843 0.46305266 -0.6372838 -21.176302 3.2568934 -4.8166084 -0.6266906 -7.5676336 -2.9881108 -2.2370412 12.751393 -4.026445 39.503086 14.229038 -3.6651676 16.221966 -1.6578194 24.450388 1.4533949 -2.4081268 19.279085 -6.0571456 -4.2861676 4.2994285 -16.657627 4.9512787 15.292347 -10.042931 -1.3928992 11.865054 7.9210935 -0.8199841 -14.871857 0.11205873 11.882667 -13.557289 7.5378733 -0.6108463 -8.452001 -27.025583 23.557932 -3.29308 6.295006 -19.898167 -12.622494 -6.6095448 5.4942513 11.083805 -5.1442323 18.509972 7.6260324 19.50322 -6.8744 -1.6764529 -7.1157503 -1.6776565 3.471916 -1.8357909 -4.299429 11.576152 6.529588 0.0847262 -4.5424676 18.623167 -0.84375095 -22.77527 -4.6445794 17.164433 6.566699 -2.6386755 10.645457 2.2217503 5.9336476 -11.523151 5.5747128 5.527554 -4.8495574 27.997334 -16.522581 -12.930696 10.124617 20.101595 11.879328 16.022005 7.6348195 -24.797796 -6.745306 7.5031924 -36.29741 27.326687 19.778574 -25.151014 12.438532 -0.3351248 7.2612314 -21.25433 26.861893 42.24114 5.811018 8.066647 -4.1577663 30.434572 22.09365 -15.579417 -0.42378926 9.292417 9.839954 41.551067 -16.445595 -13.382775 29.324078 -21.83763 2.1563816 16.883224 8.290433 -18.261023 8.205975 0.25357726 13.15601 33.658817 19.579823 33.381393 -10.470674 -30.937428 1.4038476 -14.306316 -4.1007166 10.290188 -4.169307 51.735657 11.0792675 -14.002829 3.3418202 13.069183 18.893408 13.617079 -6.4108715 -6.5182343 3.6980517 28.032173 24.243258 -9.542087 -4.318586 -19.213644 -0.41714287 -20.026571 3.0199666 5.4425464 -4.7218175 9.146947 -12.294145 8.774839 0.7361916 13.924321 11.862837 3.5315728 10.409116 2.6031413 13.723672 7.220148 5.6465435 5.6214347 1.7106291 2.5164902 1.5162511 12.058628 24.12021 13.485631 -3.234294 -5.544904 -2.5308223 -1.5219913 12.10821 8.188683 -5.1385155 -16.405884 -5.8660026 -10.517074 15.055745 -5.011303 2.8849075 12.610479 -11.874192 -3.1902885 -4.0475607 -0.03794445 20.87584 -12.815553 -17.433395 -17.996336 7.1990256 5.208148 9.483008 3.0216243 5.2411594 4.732908 4.018284 -0.8338517 -2.2064915 22.20592 3.704555 -27.12507 -12.723214 -7.2900715 -7.0827055 -4.7744517 -4.660833 22.676434 4.8797116 -0.86639494 -13.883747 -6.913278 -3.7003574 9.319333 7.6023264 -9.984598 11.456834 14.826233 13.224238 1.6163769 -27.387749 -12.138429 10.756772 -13.415595 -9.437474 9.088909 0.42695788 6.702849 -7.4686804 14.430532 5.2412148 15.725394 -5.1822314 0.2764122 1.3246316 -4.249708 -2.3635857 30.713873 33.748375 -1.8293419 -14.546504 10.604087 10.891361 2.446169 -4.5740232 3.738389 1.1996788 21.12525 -12.835909 -15.708174 -7.230407 22.381199 7.126768 6.5713925 -12.292523 35.27307 -9.336193 5.8239727 -29.560574 -6.7820673 -9.319128 14.956315 8.3623085	Beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-beta-D-Galf-(1->6)-D-Manp is a pentasaccharide composed of four (1->5)-linked beta-D-galactofuranose units, which are joined (1->6)-linkage to a D-mannopyranose at the reducing end. It has a role as a carbohydrate allergen.
46944253	-3.4325013 6.873884 -5.2723303 -2.7600737 3.6199934 -7.812637 -11.839984 1.7197227 -2.2624679 2.5732741 11.406721 -8.169476 -1.8705913 10.624662 2.3684454 -0.6330785 6.0811157 -2.1671796 -16.57812 9.774381 -12.280649 -3.4051092 2.716484 -8.360458 -3.4127097 -1.7722733 0.3479607 8.380513 -0.5283616 -4.718158 -3.0990484 0.73219466 6.7141066 10.458101 -2.0740664 6.9992948 8.119696 4.2483263 0.61980975 -2.205064 -3.5433517 0.26065978 0.54815525 -4.788639 -5.5841703 -5.363925 11.032865 -9.624519 0.05704926 3.6650405 7.657387 4.6400676 9.495632 3.603715 0.0023753121 5.5800433 -5.404521 -6.521942 -7.8532014 -4.0137067 3.680037 0.30387506 1.7994316 2.2531593 -4.2074943 1.450974 3.3790457 3.3776236 1.8559957 5.665866 0.70923567 4.8156586 -2.168753 -0.053364098 -5.709152 -2.5513616 -4.9076223 7.1460896 14.453222 8.122596 5.5672708 -6.278548 -0.08565813 1.1790276 1.1053871 -4.187181 -1.595033 2.2188952 13.267256 -1.9420786 -6.248846 -9.873106 0.3015343 3.8565192 0.30485016 3.5054963 4.9196877 -1.2761455 -7.3082223 4.544812 0.29953066 -3.808185 -6.0432796 -1.5700685 1.671354 2.2054853 -0.5664138 -2.511779 1.4780757 6.8335648 -8.55748 -3.5624542 -2.945178 -4.0334315 2.7895155 -4.0680714 1.5505627 4.061798 -1.3457541 6.8156624 7.649108 -8.326752 -8.349026 -5.531975 6.410719 -5.957014 12.781759 5.7635446 0.026739717 5.857095 7.3289733 -3.6544774 -13.568656 9.8990555 10.047451 5.1496043 0.88308054 -6.7370853 4.8917727 6.8788333 -2.472999 0.080749094 1.3642719 5.2748384 13.525603 -13.179143 -6.749611 8.349504 -9.464342 1.3599316 9.016519 -7.3974752 -8.118056 3.5548823 -2.6884394 -0.8594055 7.803886 2.1568406 0.49257421 -7.400732 -0.17796326 -3.233136 -9.206277 -0.0070807636 3.2734158 -8.829413 15.785049 3.3882546 -6.4986987 -4.019859 -0.6671314 -3.0932364 13.488099 -2.3439527 8.525464 -6.906346 8.26807 -0.18668605 -3.7381039 2.0034251 9.989969 3.7071142 -2.538488 -3.2163427 9.38439 1.3433353 -10.461867 5.3751726 1.3288974 1.8132131 14.865193 0.3600675 0.88555044 -5.1341124 -5.1622424 -4.2773514 3.5540972 -4.871783 -2.4786112 0.34005687 3.4943724 -9.839729 4.713253 3.8500402 -0.97063416 4.4830265 -2.8201141 -2.5368376 8.852663 5.2568126 -5.5871973 9.351354 3.6135905 6.842323 9.016504 4.5954328 -4.552454 4.701621 -7.526704 -2.0412261 6.2320766 -12.841255 -10.408838 -4.5068936 -6.825666 -2.8020527 6.801075 -5.1182547 4.8984656 -3.4819264 4.8443594 16.586718 1.489387 -2.4356334 -2.1276503 4.328398 -1.1992055 4.040071 0.3709901 1.8823835 2.3022027 -6.678474 -4.001196 4.6713343 -2.9353776 -1.3658807 9.952738 2.095064 -9.059012 0.34660208 1.6536933 10.268327 11.389922 -2.0968053 -12.275209 -0.087636724 4.023487 -6.6354146 3.584449 -6.7746234 -1.594068 -1.2357514 -4.345115 5.5157213 -7.954506 -4.870614 -2.6380773 1.9565675 0.82973653 4.713077 4.673158 -3.3465416 4.9465137 10.699952 17.589804 -9.258236 3.9281538 4.1691294 -1.0537872 -1.9704187 -12.518839 -6.1412544 -8.75407 8.855099 6.7154045 -3.487217 4.4573126 -5.2713075 2.6572049 -1.253794 6.5231967 1.1734896 9.081292 -7.421501 4.122716 -6.9963555 0.49794596 8.952768 2.6959665 4.5187793	Fluazaindolizine is a member of the class of imidazopyridines that is the amide formed from the formal condensation of the carboxy group of 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid with the sulfonamide nitrogen of 2-chloro-5-methoxybenzene-1-sulfonamide. It has a role as a nematicide and an agrochemical. It is a monocarboxylic acid amide, an aromatic amide, a monomethoxybenzene, a member of monochlorobenzenes, an organofluorine pesticide, an imidazopyridine and a N-sulfonylcarboxamide.
54589430	4.758374 8.076779 -1.4447684 -6.4345036 -4.608639 -11.145635 -9.327879 2.3019252 4.4808397 7.2107573 9.125345 -8.046341 -2.238406 14.074691 4.146593 -1.5797292 16.495476 -0.5146393 -16.71453 7.6230416 -6.2380505 -12.608701 -7.7956686 -4.266328 -8.900101 0.8550306 -0.2415584 20.329855 -2.42011 -8.20331 1.9308026 1.4688263 2.121271 8.637927 11.856701 -0.03120999 0.60377324 7.7938623 -1.1378616 -2.5051248 -8.931675 5.8734202 11.970282 -6.794068 -2.5256164 -5.709069 6.0451775 -2.9184115 -1.1567906 8.851542 11.940716 -5.7870073 8.51762 2.5320253 3.5111785 9.029788 -5.511259 3.576982 -5.615693 -0.7064636 5.706133 -8.561337 -4.667459 14.521279 -5.175704 -0.5087797 3.5948222 4.7406344 4.9874682 -0.7050382 -5.273554 4.4276385 -9.845113 0.3410356 0.6068448 -5.826318 -10.853513 17.932814 8.028913 10.602533 -4.980633 -3.9631934 0.7929503 7.9762897 2.0725155 -8.372022 5.832311 -5.194423 19.753487 -7.1847157 2.4470296 -6.567299 -4.552089 3.2973375 -3.9024756 2.756634 1.6601486 2.748831 -6.6349506 -4.114025 2.8396943 -13.139487 -13.280096 -2.765336 10.093447 6.8423553 -6.259981 -12.815162 -5.3029456 11.570115 -9.5528555 2.323279 3.96893 -0.27396142 13.516102 -9.936477 0.3523173 0.21281797 10.752318 12.093972 5.558334 1.2358853 -8.373956 -4.895091 13.606821 -19.772858 17.868605 7.1406765 -5.031467 10.236625 6.1122947 3.9214718 -15.578941 8.6308365 20.871729 9.132963 4.203046 0.4325503 11.696984 15.0086975 -5.7598424 -0.22074935 -0.7068236 7.178683 10.68392 -12.346877 -7.7460647 8.823914 -11.492503 -0.7482268 3.7933853 -1.6279399 -14.604338 3.9429705 1.8543159 -0.9500078 10.543071 6.018289 10.093262 -11.18716 -12.036466 2.1620502 -7.590224 -6.7855124 -6.128478 -6.0061073 23.068552 7.4811897 -10.735025 -5.137668 1.0191054 6.524458 7.396785 0.7030651 -3.0687473 -5.8549275 1.9182938 7.060002 -4.3822384 4.3837714 -0.60660535 3.5473902 -12.688473 -2.1365373 6.0041685 -0.88028735 -8.343628 3.5279458 2.9069157 2.7241945 13.377485 5.515895 3.7366478 -4.971255 0.5183454 -1.882181 8.83533 -0.8760652 0.9425442 4.4213037 2.701837 -4.5144606 4.054692 12.370853 2.7037294 5.971382 5.187426 1.1999624 6.5881033 10.425221 -0.48583725 2.9806223 -3.1036806 -5.8439665 4.2349997 5.842099 -1.9988582 -0.4018069 0.15467054 1.2717491 7.5570507 -11.703436 -9.993804 -0.35022336 -4.0479765 -7.7376513 0.7557529 -0.95578 3.6797326 2.6408272 2.6251514 6.96931 6.5764933 -3.4913976 -1.5863731 5.707743 4.418126 1.8125315 -4.078825 -7.9179935 -4.385081 -6.0236864 -12.538498 2.2359307 -3.8392448 -5.3815713 3.786498 4.9377785 -8.37397 -6.9707847 4.193367 4.271103 0.946787 0.92858267 -2.0676448 10.1894455 8.705032 -10.749669 1.9288849 -3.206138 -8.18792 -2.0299366 -6.6101785 2.0669105 -8.485531 -5.8490376 -1.308125 -0.61406326 6.6801777 1.1128795 1.9039087 -4.612908 0.5468823 14.689093 17.660446 -0.79090106 -0.8754807 -0.22675744 -4.008031 -4.7474008 -14.930267 -9.457867 -4.243291 6.416558 2.4753404 -9.5869665 -8.489827 -4.847349 13.016378 4.442026 6.194265 -2.6476355 19.955055 0.8108937 -0.24874151 -17.213602 4.7070527 -4.5793834 4.442497 10.340723	Afidopyropen is an organic heterotetracyclic compound that is 1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-11-one which is substituted by methyl groups at positions 4, 6a, and 12b; hydroxy groups at positions 3, 6, and 9; and a cyclopropycarbonyloxymethyl group and a cyclopropylcarbonyloxy group at positions 17 and 18 respectively, and a pyridin-3-yl group at position 14 (the (3S,4R,4aR,6S,6aS,12R,12aS,12bS stereoisomer). It is an insecticide that is effective against sucking insects on fruit, vegetables and nuts. It has a role as an insecticide, an agrochemical and a TRPV channel modulator. It is a cyclopropanecarboxylate ester, a member of pyridines, an organic heterotetracyclic compound and a secondary alcohol.
6857573	-1.4470502 -0.15156502 -1.0028257 0.29944023 -0.7317244 -4.177846 -0.3047504 1.5208354 0.3113193 1.1059797 3.5704243 -1.7991142 -1.8022544 0.79776406 2.5681472 -2.9986184 -1.2004257 -1.23863 -4.833295 2.5861204 -4.668491 -1.7277937 -0.45653272 -1.4075404 -0.6700783 -1.1494045 -0.46956205 0.87035924 -3.2469578 -0.9545304 -2.4467373 -0.5985321 -0.024323683 3.905685 0.6926122 1.7035885 -1.035681 1.8803566 -0.0058870614 -1.5426314 -0.5213969 -0.23238838 1.8913283 2.13136 -2.7605686 0.5627487 3.239139 -1.6197449 -2.4398022 2.534419 1.0093727 1.6868844 2.8412523 2.0617738 -0.87699586 3.3407767 -3.1123958 0.35158312 -1.3676136 -1.6510102 1.5925854 0.5035726 -0.1114456 -0.80319834 -4.1076097 1.3794307 1.2965572 0.6549751 1.3736665 0.5537081 1.2841754 -0.593782 0.09520825 -0.6890074 -1.822045 -2.467575 -3.0403626 3.025278 3.1991308 3.6771727 1.3129942 -1.93491 -0.8057308 1.4926522 0.16601819 -1.0649782 -3.0189962 1.6255862 2.1629128 0.437065 0.062772825 -0.9629201 -2.9286673 1.1434805 -0.16341521 0.82155013 4.9381 -2.446498 -1.387488 1.6718688 -2.944931 0.632945 -2.682127 1.479628 0.7778537 -0.6153649 -1.6828177 -1.6523194 0.7379133 0.5906596 -5.8799534 0.7087092 1.4624206 -1.6838104 0.5965509 1.2674835 0.96968627 1.0023363 -1.2079247 4.5665116 2.189094 -0.21725145 -2.9576757 -3.7836869 1.2890279 -0.19024602 3.1387475 -0.9323491 0.25158882 1.0706171 1.4456227 -1.5331926 -0.5036832 2.194955 0.31169364 -0.3873227 4.192744 -2.5685117 1.3004164 1.1197443 -2.0325658 0.24987529 0.22064263 -0.50142086 4.9491844 0.05998525 -3.1592693 3.0454953 0.42717725 -0.95860314 2.9234052 -2.7757647 1.7968854 -2.4001741 -0.57269734 0.76784086 1.6830323 -1.0254678 0.4367121 0.090093195 -0.043033972 0.17894828 -2.645969 2.8465466 0.3812412 -2.5401742 2.3992476 -0.10056644 -2.9966557 -0.33426103 2.6055741 0.952749 2.3972878 -0.3292822 0.016745053 1.1616709 3.5700605 3.270638 0.5194828 -0.6437566 -0.64650184 3.94547 -1.8844432 0.8671316 0.4853269 2.1770144 0.05576315 1.2779384 1.1644628 0.5475115 2.9281547 3.4176211 2.7956614 1.4897254 -0.3502447 -2.0985928 3.729106 0.6164152 -0.8114288 -0.8056591 -1.8207766 -4.8289638 4.1867857 3.8741288 0.91133463 1.826042 -0.63757956 0.46343768 1.3306136 3.7373693 -2.452628 0.82544774 -0.89632547 0.8815425 2.3765252 -0.13196492 0.34150493 -0.86068463 -1.8084826 0.08486956 -1.3421081 -1.0684209 -2.5249283 1.253967 -0.8645221 -3.026705 0.47601384 1.7635983 1.0574826 0.7869601 0.28646386 4.281962 -0.08269575 1.9564841 -0.03777323 -0.04945428 1.4536029 0.86660695 -2.532143 -0.68929017 0.749384 -2.1528435 -1.6863053 0.27654865 -1.3963164 0.54295194 3.682148 -1.2294021 -2.0861523 -1.3503703 -0.2840416 1.7697734 2.4405937 0.7449545 -2.1555336 -0.0048659593 0.39547765 -1.8245213 0.35608757 -1.069851 0.76480496 -1.0854634 1.5844982 1.508738 -0.21078159 -3.0441658 -0.02015248 1.3794427 0.29199457 2.2220032 0.26600593 -0.8224685 0.45995742 4.0311446 3.7748487 -0.4917915 1.2003788 -0.90312874 2.3951428 -1.9094703 -2.298641 -1.4016535 -1.6199594 2.805287 5.8114862 -3.6629653 2.5741458 -0.0807803 3.6312785 1.6270546 4.6615243 -2.835516 3.299605 -1.3341651 -0.13518634 -1.229288 -0.8088856 0.6222062 2.8050568 1.0325578	Dithionate(1-) is a sulfur oxoanion. It is a conjugate base of a dithionic acid. It is a conjugate acid of a dithionate(2-).
24898039	4.0493836 13.73711 -2.8496296 -8.682356 -6.2535386 -18.70481 -13.441752 5.542494 0.47467142 10.041889 11.926481 -2.959337 1.0576982 8.4314785 6.812283 -4.450108 13.833481 0.17537451 -21.531826 7.9118915 -3.8596954 -12.21159 -6.2404146 -5.925826 -6.911189 -7.060922 -0.42154646 19.241684 -1.2607076 -14.791995 -1.5698671 -4.732588 -1.4105911 6.5882835 9.565195 2.8668478 4.67542 11.064669 -0.060948797 -1.2718724 -8.3641205 14.713313 10.341528 -12.024711 -6.3241405 -10.699108 5.7446775 -0.7890403 -2.673621 10.484807 17.946417 -7.0958014 8.670609 3.163468 5.0563173 -0.40096766 -9.714463 -3.9686246 -10.583724 2.8141391 7.8739038 -3.809111 -1.8471591 16.231684 -8.5569 6.4739995 3.806386 -0.44903338 5.5315394 2.02137 -6.637452 8.933707 -13.829368 5.9213386 -0.66434133 -2.3938127 -18.040152 14.424291 5.9742727 16.679577 -4.6912994 -5.2502875 1.6672474 8.232867 -5.425309 -10.343954 5.986364 -6.86053 19.86532 -3.5812044 -0.037327338 -7.1671934 -2.3253844 7.587622 -2.4897907 2.127946 4.9757986 0.19507697 -9.967298 -8.730496 -2.0882204 -10.779831 -11.896229 -6.2346563 7.121653 5.372567 -2.7226012 -22.239393 -1.6190041 9.132001 -4.6006365 -5.0512724 -5.033302 -3.4253335 16.898188 -8.613583 6.22734 7.1184654 5.099369 10.989213 1.4784417 -1.7160754 -5.896518 -3.523107 15.958811 -22.001503 16.899973 10.564991 0.9622769 9.903137 10.320209 4.5549283 -19.569864 14.2276325 16.573696 8.164779 -3.9246035 -6.3964815 8.616668 16.517143 -4.506077 -0.78861845 -4.8108096 3.3582623 18.964823 -17.84694 -5.6842957 8.221588 -14.080869 2.077731 11.110228 -4.8075795 -21.165733 4.969866 3.6284156 0.2790946 10.239724 5.3515596 14.043065 -15.251518 -14.58628 -0.5673562 -7.1642594 -7.346397 -1.2809262 -3.545223 28.155085 13.631297 -21.678083 -4.292507 6.3483105 8.015362 7.1898975 7.9305406 -0.2678136 -8.565875 9.990251 12.106954 -11.272931 -4.051239 8.844756 1.4171253 -17.371948 -0.2427197 3.9522696 1.1526198 -16.761604 6.116914 -1.9158318 2.3110785 14.934892 1.9326211 0.6566651 -4.70069 -0.56183493 -5.5855813 16.142073 2.4921772 -0.8619732 5.702762 -3.3367805 -12.210461 4.050001 14.7401495 4.561975 4.2597547 11.054971 1.202258 12.139333 12.09165 -0.8091238 4.0240245 -2.1139166 -8.246837 5.2989035 5.817001 -4.6252604 0.35150418 5.4931097 -0.48821193 5.719619 -9.210552 -12.75293 0.33983308 -11.740861 -2.0713649 1.7896434 3.9294426 6.0024505 2.9994106 8.906622 13.911662 2.874801 -2.9543066 -3.4995513 5.2203436 1.1871884 -0.7110974 -6.8515596 -7.91287 -2.7482817 0.424642 -7.8433743 3.302122 -5.722781 -9.2260065 2.8766549 2.0685194 -10.726366 -2.370647 5.4424586 9.227907 -0.27078366 -5.650732 -4.3137302 6.7509828 2.5903807 -8.3759165 3.7228434 -3.9661984 -6.6631184 -1.8453835 -8.070167 -1.4519218 -9.962472 -5.9236507 -7.766707 1.8366573 4.760289 1.4443743 2.6134708 -7.3866954 4.6322327 16.738604 17.947014 -6.1487994 -0.35881498 3.0506465 -2.950348 -0.3184874 -16.344645 -12.01889 -6.601808 12.068756 2.1098943 -7.954234 3.8217628 -6.4615626 9.836943 1.0256162 8.735272 0.47926822 20.485315 -1.0471185 0.24244078 -17.795727 3.1945615 -3.115591 3.8717012 14.063069	15-acetoxyorbiculin G is a dihydroagarofuran sesquiterpenoid that is the 15-acetoxy derivative of orbiculin G. It is isolated from Microtropis japonica and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from an orbiculin G.
5460687	6.0315504 3.455342 -1.4048755 -3.1839263 -6.9423614 -5.621884 -5.0760846 -0.5798086 2.0871952 10.852595 7.6678705 -6.9205837 -1.1428428 11.509208 3.3177924 1.3433113 12.351463 -3.5679324 -9.990611 5.904494 -8.655986 -9.723892 -9.155494 -3.7570107 -10.636431 2.196654 0.7454947 17.835077 -1.9414682 -7.1836653 1.2212768 2.2142422 -1.1570654 7.2969356 12.480195 0.36205694 -0.9018933 5.8655434 -7.219686 1.5674733 -5.7100906 1.2729089 12.656261 -2.1093574 -2.1283362 -3.1703172 4.5456715 -2.756129 -2.9967246 6.53817 6.303489 -5.348446 6.815649 -2.1266253 3.1099353 9.040561 1.0394559 6.5987086 -1.392872 -1.5649252 7.488487 -10.13333 -2.1689682 15.108002 -3.5097814 -3.6947873 2.9329014 4.2831807 1.9029596 -3.335381 -5.8718166 3.772659 -7.550401 0.59058344 5.113401 -4.7206707 -2.0637827 10.362521 4.4400125 4.521539 -3.7612512 -0.16377744 -0.14239116 9.969901 3.1805913 -8.538606 5.788572 -4.157324 15.142022 -5.8658376 4.1994767 -2.1975093 -3.038793 2.081751 -1.8298923 7.0105352 -1.8875998 2.1446993 -4.1770816 0.9225561 1.3288932 -8.433451 -7.456783 1.4359951 5.810477 4.524547 -8.299263 -5.0798182 -5.1078353 9.899706 -9.942416 2.3557615 2.717475 -2.0510302 5.598585 -5.3091164 -0.68419397 -0.51863766 5.03136 9.567834 3.1919737 4.934302 -4.032062 -1.4666824 6.2691636 -12.435972 9.929773 6.6852484 -5.1974254 10.266968 5.7006774 -0.45874107 -11.458139 2.5034194 8.634653 2.2602217 5.5067897 4.756016 10.787007 6.3087945 -9.186175 1.0106173 1.587765 6.2763963 2.60988 -10.067658 -8.0479555 6.45622 -6.1312084 1.8437192 -3.4939675 -4.8538074 -8.071265 5.421148 3.2316613 -1.8673334 4.556572 6.2814426 7.8399854 -3.9921317 -5.622202 2.582121 -8.451733 -5.488169 -12.099331 -1.6618593 10.3373375 4.045738 -5.6146345 -2.652547 0.34328184 6.481617 -0.124503866 1.9079268 -2.1166608 -3.8571718 1.88279 10.326915 -5.0635276 1.4365519 -1.7648973 4.5887074 -8.661885 -0.2981308 7.3742847 0.82803977 -3.213222 1.9468321 1.6716741 4.414783 7.7727594 8.833109 4.9969416 -7.195863 4.9046116 3.4776893 7.7225685 -0.64090383 3.3391225 4.6478257 4.180333 -0.32125616 7.420933 8.313595 4.646781 5.083069 2.9412575 -2.5852978 1.6495888 5.518038 1.3309472 -1.6970892 -6.435574 -7.036057 2.8126273 3.6477168 0.4507559 -2.2827117 0.42620808 2.6441345 6.0030246 -6.466745 -3.7256289 0.0045557553 -2.7652113 -8.417445 -4.339793 1.6751739 0.35155106 7.2353544 -0.23592773 0.2991649 4.94967 -2.2442422 2.6097975 3.1580787 3.8784852 1.7250874 -1.203937 -9.59414 -6.1607738 -1.4626082 -3.2649837 1.450272 -4.3671885 0.636762 -0.92450404 4.719292 -3.50108 -5.8000784 3.157433 3.3294754 -0.24741748 5.0370655 -0.8353281 6.534094 5.239933 -4.5833325 0.93658173 2.781373 -6.8199325 3.4988158 -6.092872 -0.71217537 -4.48329 -4.9238076 3.2854 -4.301429 6.177349 -1.7998054 -1.7099438 -2.7443428 -5.2123513 8.616727 8.820598 -2.1453524 -3.2549536 0.4388321 -2.0386715 -8.10982 -12.331999 -3.3528388 -2.6073618 1.7850986 2.6189566 -8.083113 -13.221457 -1.0030085 11.199356 6.833389 4.511476 -0.95541286 14.560202 -1.3527718 -4.783354 -13.108263 1.7974424 -0.9279362 3.1354284 5.083654	(20R)-17alpha,20-dihydroxycholesterol is an oxysterol that is cholesterol substituted by hydroxy groups at positions 17 and 20 (the 20R-stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 20-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
194066	2.8748627 4.2144585 -2.6799688 -1.3337027 -2.3663626 -4.494074 -5.4857783 -1.625807 0.83928484 3.6900542 7.604266 -5.8665085 -0.3679998 13.392136 3.4079745 1.7449049 8.7051325 -0.08274433 -8.213207 6.8405657 -4.27647 -4.7977085 -4.315535 -2.864268 -3.7221086 0.31417668 -0.8755245 12.43515 -0.18580973 -2.4150739 1.9292533 0.67570525 2.0481727 5.1342382 6.4785113 0.6065514 -0.29056048 2.788407 -2.4011552 -1.7332685 -4.1679163 2.9970174 6.3515935 -3.4276075 1.8258321 -5.0166717 5.269676 -4.106827 -0.5139029 4.8546667 4.8430905 -3.1967616 3.1323068 1.051686 -0.04044471 5.3191786 -2.509461 1.7802447 -2.969366 0.3045172 0.69593817 -2.681631 -4.6552105 6.033681 -1.464767 -2.6619143 1.3821069 3.5600166 1.163233 0.12725186 -1.7059433 1.4572095 -0.96369314 -0.7928398 3.4328978 -5.6498666 -4.4748054 10.394443 6.5790114 6.0924225 -1.5270212 -3.9286885 -0.99089026 4.199633 2.0844893 -5.488819 0.87052214 -4.764796 12.071454 -5.072819 2.1877875 -3.8455305 -2.450539 1.5371699 -1.2009025 4.498025 -0.9695397 0.55610925 -3.686977 -1.2381194 0.6245414 -10.160851 -8.300584 -0.99032784 6.1777287 3.277344 -4.754847 -8.007005 -3.1467154 4.89907 -6.1256533 -0.41305828 2.1448307 -0.7274618 7.4788465 -5.5362315 1.1116456 -1.2573298 3.5748777 5.7864275 2.3871477 2.1135116 -3.9709034 -2.5246542 9.102005 -9.054127 7.857922 3.839426 -4.1748257 6.518266 3.348538 1.710397 -9.683394 1.5646522 8.967819 4.610353 3.5142472 2.0695457 4.879085 7.345341 -5.334133 -0.5914644 -0.7152218 4.646295 2.3978782 -3.4655128 -4.290202 2.9019017 -4.1159663 1.3616527 0.5547508 -2.2741077 -8.681732 2.1649156 0.47994697 -0.49187446 5.7588377 1.1737894 2.652347 -5.5779605 -5.447961 1.3087332 -5.884997 -3.114863 -3.4655895 -3.4418068 7.998743 3.3117774 -3.1113498 -3.3004606 -1.2044604 1.6908249 3.1572924 -0.18712765 -1.3016208 -2.6196811 -0.17694506 4.8902044 -2.6742814 4.163363 1.6329901 3.207091 -7.2360506 -1.7719193 4.6629043 -2.2121704 -2.8447607 1.2731735 0.5737657 2.4009101 5.1611814 2.5683732 4.7500415 -3.706447 -1.89975 1.1610675 5.172894 -2.249241 0.5860152 1.5208652 4.0848927 -3.4063754 4.421694 4.549171 3.9784129 4.1725173 0.78622204 -0.8225629 1.8085089 4.365365 -1.3062568 1.650403 -1.8051832 -3.167805 3.837281 2.3763905 0.5693019 -1.6167684 -1.7810383 0.43401632 5.4220967 -7.7342873 -4.317649 -0.19233453 -1.8343129 -5.237599 2.258098 -1.6558135 0.22163305 -0.08662327 1.1826918 2.113908 4.326694 -1.5252934 -0.46448818 2.5165765 0.43927595 1.1703026 -0.0318172 -4.952165 -3.539092 -4.996891 -4.711033 1.1355826 -3.791759 -1.7158222 2.7958055 3.8114834 -1.0070658 -2.3450143 1.1701832 3.6940212 1.2206416 1.5440922 -2.3700807 3.739596 4.474497 -5.120828 1.633163 -1.0802459 -5.096359 -0.4846968 -5.181953 1.5481915 -8.114594 -4.0793514 -0.78311825 -1.1534375 3.151465 2.5057678 0.7703523 -2.7544472 -2.092287 9.204601 7.891483 -3.4995832 1.1740861 0.9454325 -1.220057 -5.6205387 -10.834989 -6.818139 -3.4911091 4.1225514 2.2256505 -7.255586 -4.3057604 -0.98504704 8.22007 2.49615 0.10497469 -0.9370847 10.10146 -0.59201646 -0.5751338 -6.6076865 2.098596 -3.5396283 0.7500158 5.9767814	4-methoxyestrone is a 17-oxo steroid that is estrone in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an estrogen, a human metabolite, a genotoxin and a biomarker. It is a 17-oxo steroid, a 3-hydroxy steroid, an aromatic ether and a member of phenols. It derives from an estrone.
5460467	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Beryllium atom is alkaline earth metal atom with atomic number 4. It has a role as a carcinogenic agent, an adjuvant and an epitope. It is an alkaline earth metal atom and a metal allergen.
24755528	4.390903 6.975055 -2.873473 -4.901189 -5.1292825 -10.156829 -5.7139926 0.3243157 1.8311845 9.502213 6.136229 -10.431841 -2.4563084 12.699863 2.3529434 1.2732879 8.730029 -3.4759512 -13.559351 6.927384 -9.635792 -11.23015 -9.5949745 -3.7216778 -9.722274 3.9460132 1.3939115 17.179352 -1.3027704 -7.5345216 1.0382657 0.4388227 -2.214467 7.8058987 13.095191 2.252847 -3.844288 5.7504625 -7.2150965 1.0230237 -5.600379 -0.61700284 8.78512 -2.7895548 -4.1193795 -4.0932736 2.8499951 0.2759673 -1.6592832 9.082742 6.451948 -3.9730337 7.0411105 -0.98513895 4.7694325 4.0369854 1.4050252 5.778227 -1.6360368 -1.7264295 5.326962 -9.483633 -1.7264351 11.462234 -3.561722 -1.7759473 4.2899375 6.7194247 1.0573044 -5.439019 -4.332693 4.028748 -8.706548 0.7947681 3.8584592 -5.989431 -5.438775 11.1604395 4.791061 5.5507107 -4.4094405 -1.9725075 -1.5095139 9.312013 2.8951333 -7.88274 7.9962325 -2.70314 16.931208 -5.920979 3.8598542 -1.8174136 -1.9376378 0.48552835 -3.3263433 7.1284 -0.1558298 2.8860114 -4.1641717 -1.4732586 1.5590582 -7.2825384 -11.090318 -0.89985347 5.7640543 4.349307 -7.818893 -5.013329 -5.3391166 9.336495 -11.447534 1.1337801 3.1886883 -1.1971465 7.9145956 -6.6158943 -2.266205 1.1562973 7.573211 9.4289875 6.515424 3.858913 -7.1056323 -2.1890047 7.424476 -13.880169 12.22687 8.698652 -6.8973947 9.290355 7.358607 2.1018648 -10.6252985 2.7579894 11.419805 2.344558 5.8727846 4.5990343 12.074024 7.981482 -9.078467 1.631625 1.0050908 5.794532 4.6132936 -7.545517 -7.7617908 6.634197 -6.855722 0.68534744 -1.1709716 -3.9324512 -10.936772 3.3811622 3.6860864 -2.7024128 9.059744 6.622878 9.007147 -3.571621 -8.262592 2.5947714 -8.329612 -6.3397646 -10.0378685 -2.281744 11.458464 3.2564867 -7.821921 -2.081402 0.28140756 7.1140127 1.2757893 2.5872233 -3.4543679 -5.0448117 4.489499 12.078795 -5.917874 -0.7774044 -2.080079 6.369679 -9.338002 -0.33373708 6.038304 1.3128397 -1.7009215 1.0394249 4.643505 6.063413 8.188039 9.5977125 4.615208 -6.5500603 1.8359281 2.7828646 7.3204455 2.0735667 2.954369 3.9980855 3.2249353 -0.93357867 7.693247 8.833748 5.8114247 4.216731 3.2144034 -2.3162022 3.0640404 5.9913564 0.6183441 -0.8942618 -5.9854174 -6.415973 -0.3713134 3.6951323 0.17431492 -2.0621128 1.0903848 -1.7425694 2.9722269 -7.264866 -4.205264 3.290291 -3.9706151 -8.145871 -5.0597286 2.1159267 -0.57796395 5.3816886 3.119746 0.6151407 3.4243991 -2.0227945 2.9855807 2.2838712 7.0307603 0.5109924 -1.6667393 -8.880087 -7.4351897 -1.5475192 -3.822945 2.2014475 -2.4659958 0.24228337 -1.0571309 2.8957725 -2.447651 -5.063694 4.9884043 1.9201639 -3.77463 3.8321264 0.68568814 5.6286454 5.986719 -4.3275356 -0.5601981 4.699971 -6.4944663 0.3079931 -3.6741161 2.4078372 -2.8267481 -2.9417126 3.4914608 -2.514275 5.7926836 -2.2090352 -1.4344952 -2.497773 -4.2566185 6.068112 11.147626 1.611923 -0.66404736 -2.06254 0.08775987 -7.107819 -9.641134 -3.360722 0.71637416 1.9058049 4.568101 -8.250108 -11.598637 -1.8806149 10.675489 4.5063996 2.5787058 -1.2207047 15.491967 -1.4323678 -4.4992695 -14.532734 2.7612712 -2.7049797 2.8510125 5.4919977	7alpha,12alpha,26-trihydroxycholest-4-en-3-one is a cholestanoid that is cholest-4-en-3-one which has been substituted by hydroxy groups at the 7alpha, 12alpha, and 26 positions. It is an intermediate in bile acid metabolism. It has a role as a bile acid metabolite. It is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-hydroxy steroid, a 3-oxo steroid, a cholestanoid and a C27-steroid.
46173131	9.371401 21.454288 7.2137966 -11.968701 8.604969 -26.345276 -5.250517 19.597275 1.6556138 14.823704 19.148294 -19.333357 -2.1859767 4.739093 4.1074834 -12.962581 2.619993 2.3784325 -35.347378 11.017992 -25.353539 -20.662615 -17.413147 -24.430157 -17.81269 12.376801 4.636679 21.272633 -11.792305 -17.867697 -0.12397005 -5.803428 0.88764864 18.702272 22.153397 11.764143 0.108111136 27.558254 -2.5796776 10.046494 -15.723994 -6.456527 -4.163402 -8.746583 -23.239931 0.934655 6.1475005 1.813281 -3.9861174 12.087448 26.227701 1.7155681 16.829994 13.156757 21.208979 -10.516919 5.165536 -2.722033 -8.6150465 -13.71415 4.749701 -19.396402 10.54502 20.539143 2.0883665 -0.52533543 7.2140784 0.10173017 6.4082623 0.86029994 0.011259645 5.7017164 -21.72386 11.6351 -3.6901765 2.949879 -17.839176 10.529846 6.705782 6.619956 -13.572262 -12.088769 -0.8570669 11.381928 4.3085284 -3.768589 15.752962 10.718334 23.330961 -11.168521 -2.4469771 3.8340213 8.953551 1.7631612 -6.94619 0.37531474 15.06042 -2.0763245 8.971046 8.735483 13.389256 12.059215 -13.528555 -2.409644 -8.266933 0.15784368 1.4016079 0.11657445 9.640391 27.22691 -21.49436 -1.0171404 -16.750267 -2.9996881 16.57837 -0.7901681 -3.4523585 2.632234 17.91191 18.252176 26.300045 0.005595587 -29.9524 -1.3077524 13.053342 -30.91195 31.927067 22.57175 -1.4311248 23.18069 20.48072 -4.769974 -19.438015 20.636639 27.702068 -0.68058985 10.723277 1.7564576 34.257904 13.00459 -5.790057 -5.8485646 3.765883 19.549726 33.491035 -31.020468 -6.9099298 32.34169 -26.134296 3.9880018 16.841055 1.3822818 -26.15792 3.451104 -9.098705 7.265029 21.763767 26.749971 30.532236 -9.935672 -18.694826 3.9893432 -23.56422 -15.838405 14.171614 -11.0425825 30.217276 16.799994 -20.615984 3.9738874 9.254111 18.341183 9.883343 -6.842808 -0.35405773 -7.226499 31.643255 13.201932 -7.547081 -15.932157 2.551757 0.38047814 -10.190957 -2.3642962 16.02513 3.5292711 -4.6227994 -2.158872 8.170593 6.2673845 15.684265 21.373255 -0.8636815 -2.763168 -8.296062 5.4113 2.6017594 1.0886357 0.35624117 -0.8744937 -13.717003 -11.745634 13.068603 19.414665 4.38512 -1.7363272 3.2690022 -2.7291026 13.464471 13.952425 0.04942897 1.9042252 3.47831 -2.1490452 -1.7300512 9.802844 -9.4257145 6.0556717 18.27423 -3.3769763 -4.786214 -4.3513527 -11.21809 9.993489 -28.714527 -9.395963 -7.267861 0.18081833 -3.7847672 3.544721 -1.9795567 14.489249 -9.206865 -9.771813 3.1191778 1.6243474 25.648201 -4.2804937 -4.4027634 -3.4403944 7.1635895 -2.4457726 1.4958351 -9.193575 16.372868 1.7895947 4.5871687 -7.9581156 -6.352553 3.5743718 17.723349 7.241819 5.1281047 1.9959337 -2.5063992 6.0775466 8.930928 -23.823622 -9.244757 -6.3777223 0.3112185 -11.792608 -2.316221 -6.7008567 11.135876 -3.618943 5.6118083 -1.270696 15.28497 -8.175152 -3.0888374 3.2941184 14.199988 0.87212116 23.04997 11.605808 -3.519975 -16.627386 5.5857334 0.35270524 -1.1611104 -8.311373 -10.828417 -1.0057878 19.54691 -5.868926 0.7120228 -7.72612 11.3726 -1.8723233 21.807865 2.6626909 18.506765 -7.164064 5.9724593 -23.022495 0.38520396 8.777799 8.73147 11.519509	(R)-3-hydroxystearoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxystearoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxystearoyl-CoA.
14505435	4.0349507 7.9602275 1.3673668 -6.401776 -1.6496437 -5.2267604 -6.5668197 1.8013663 -11.432414 8.182119 13.769465 -7.37541 5.4635086 1.1192191 1.6984721 -4.027187 5.7369027 7.2699623 -12.442623 2.0628667 -0.37578437 -1.206687 1.4976418 -11.093165 -5.1884284 6.262529 1.9152763 12.712544 -5.913983 -6.7531786 -0.122475974 -6.209225 -3.7995186 5.1861415 14.426603 8.873704 -0.75849915 11.545261 -0.23471932 7.0898585 2.288748 -11.178318 -2.253922 -1.881591 -10.084769 3.5934167 -0.4086133 2.1846976 -3.2309496 4.9178834 9.222548 6.943117 8.651311 7.585972 2.6418872 -7.0297313 -1.6864418 0.66008633 1.1507697 -5.1305995 0.48699057 -11.627598 -1.0331798 14.772239 3.8679256 1.4863995 1.761742 -0.700297 5.608362 -11.235625 4.9161396 -2.9152594 -4.6882524 2.2533252 -1.1208727 3.809178 -2.888194 9.735303 5.1573434 2.529659 -4.7098665 0.68067724 3.3134081 12.980923 2.4344473 -0.9977639 -1.9632035 -0.15982898 12.140405 -10.133154 2.5979602 4.4273505 9.863548 -3.3290606 -2.2377055 -1.5133194 -0.895941 0.6908162 2.7023277 5.126562 4.5956073 1.8319148 -6.416824 -1.3681625 -9.524882 7.4302716 -0.5674635 1.4079262 5.6586194 8.587076 -5.3214254 2.5383143 -12.774353 -5.940739 -1.8200132 2.3878663 -8.3183565 9.141959 7.542677 10.927437 15.977235 1.1280855 3.8396995 0.75831157 10.247468 -21.178394 9.863006 15.153082 -5.60451 11.933097 11.705488 -9.430132 -4.930583 2.7032092 9.246548 -5.096676 4.3956566 0.33213234 13.653663 4.7553997 -3.9609637 0.53334457 3.5551076 5.136774 10.11856 -17.864061 -5.271806 11.620676 -9.273143 -0.84826744 -1.0039054 -2.6307914 -11.568134 2.8765368 -3.226381 2.360457 0.50130534 10.046596 16.734371 -3.5354824 -12.809237 6.644661 -1.8036144 -5.9253416 10.964911 1.4214436 2.808162 12.241422 -4.0824437 6.9466047 0.87234956 8.051133 -0.55042946 4.305445 -0.35555702 2.9866571 13.90486 3.1437938 -9.027473 -6.467798 0.59543073 2.834004 -5.0518713 0.25960112 9.355468 3.3045993 -4.6450157 -2.1152139 5.2254443 8.367323 2.2506049 12.565974 0.72503424 -2.1620812 2.923789 6.5673695 7.1612787 5.473627 7.4497437 3.1231499 -1.3064541 2.2584486 2.5805984 0.027978346 3.7081316 -6.610636 1.1128337 -5.3437743 3.0693138 -2.725907 -5.006531 3.4922457 8.738489 -11.790009 5.377637 -5.128429 0.51181066 -8.474506 7.6401834 -5.4103 -5.150518 11.913731 -7.634514 4.778469 -19.34301 6.300868 -9.3553705 -1.920694 -5.8794193 6.448718 5.7415967 1.7231077 -1.7658026 -6.227728 2.7740078 0.6790317 12.1577015 -2.9807997 -9.398161 -6.393133 -3.1915424 -1.8289557 2.1386836 -2.0012543 -0.3816434 5.1708946 -1.7233412 0.25916693 -5.3146176 14.407363 10.425345 1.1688696 -1.9796339 2.3269067 5.081636 -6.5326257 11.508447 -3.7871447 -10.657165 -7.060429 5.306346 -5.839285 -4.709637 -4.8190193 2.7799442 2.3313484 7.7567453 -6.0037227 9.924301 -2.997227 -6.5170374 -2.523218 0.19928586 3.2871876 -3.0763326 15.050045 -1.7825106 1.7670741 9.066794 -6.1379347 -8.701096 7.0099998 -3.899266 1.568191 8.443985 9.296387 1.991978 -5.704723 8.094194 9.062686 5.995175 1.593376 6.028514 -0.9931007 5.176111 -1.872185 3.8310544 0.9606781 1.4258118 2.5107226	(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid is a very long-chain omega-6 fatty acid that is tetracosanoic acid having five double bonds located at positions 6, 9, 12, 15 and 18 (the 6Z,9Z,12Z,15Z,18Z-isomer). It is an omega-6 fatty acid and a tetracosapentaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoate.
45266897	-1.0636458 6.8615003 0.26141936 -6.9158034 1.0192946 -8.766885 -6.159039 7.117472 -10.668259 8.120867 6.853316 -5.905721 3.2376044 -0.8958794 2.6251068 -6.4567223 3.9928644 1.4270583 -11.395859 4.1925793 -8.998647 -3.8626432 0.36899877 -13.843679 -1.1756502 2.7711196 2.2723784 9.080293 -4.328686 -10.617772 -3.5857582 -3.6351218 1.3471588 7.2536383 1.2599697 7.9442215 3.0162306 10.779056 -0.47495693 8.111424 -6.474149 -1.0926172 3.5715675 -3.5021062 -9.919835 -1.1809455 6.124307 -2.1528633 -3.6382678 4.844467 10.310336 3.2009602 6.6099954 5.030423 0.54007864 -2.1874807 1.1214839 -4.227798 -4.559227 -1.8900617 1.4024259 -4.479292 3.3389318 7.4589415 -0.35879427 4.3579364 -0.01625073 -2.0051448 0.49090648 1.9483836 -0.0909425 4.618159 -7.5654655 5.0956864 -3.2535396 -1.2590119 -2.99755 4.153825 4.5914025 5.2468495 -1.8035448 -4.5118465 0.3844036 4.61358 0.31805316 -3.9984505 2.9029827 0.9530002 10.364147 -0.8377976 0.4980942 -2.5173075 1.0271924 4.5749927 1.0255603 1.4878873 0.14828588 -1.9562658 -4.2038255 2.6838207 -0.973754 0.7204148 -5.3417273 -3.1034842 -2.3773973 2.6243033 -1.2382305 -1.9958541 2.5999327 7.4372354 -6.362905 -3.6615496 -9.848901 -4.4277864 3.3170862 -3.4081292 3.501086 6.0396295 -0.051133603 9.240458 5.094879 -0.7260186 -6.5829167 -2.8015366 7.9150414 -11.749566 7.641234 9.909938 1.8764414 5.410102 12.306427 -3.005424 -10.543368 5.72435 7.5815206 2.0955715 -2.3223739 -4.8022647 8.716294 2.177427 -5.820647 0.51052517 1.6056691 7.593937 14.855687 -14.535068 -3.5030985 5.660459 -8.852723 3.586537 10.272418 -8.894358 -12.447532 5.516264 -3.5759327 -0.87663364 6.105668 3.0502164 9.034861 -7.578198 -7.5033755 -0.1258332 -7.994204 -5.899757 5.673839 -3.1327684 14.650464 9.253081 -7.272035 -0.4762748 0.6555485 2.2005336 6.0482397 2.3659322 4.769097 -6.3633995 12.816853 5.214438 -14.569903 -7.6076365 11.812636 -1.1406082 -8.263534 2.661969 7.873817 4.5529103 -9.490142 4.386792 -1.168332 3.8613672 9.932824 4.2381306 -0.35622758 -3.8301659 -4.5343804 -0.66704637 7.1359797 3.8041658 1.6860604 0.5964133 -4.0670266 -11.166898 3.345853 6.376499 -1.0795506 -2.58001 3.444145 -0.5993443 6.3617806 5.0288963 -1.3473706 8.350951 4.84198 -2.3379407 8.168532 1.0052938 -9.415384 0.7916966 4.711623 -2.9296734 1.6504968 -2.0716693 -9.851511 0.83851874 -15.434765 1.748842 3.1922886 2.4138772 -2.160221 1.0175705 1.3717059 9.067989 -2.504604 -4.261949 -1.1833812 2.5731916 2.133739 -0.27198598 -1.446238 -1.3821741 1.0739074 -2.6931314 -2.1822708 -1.1547309 -0.2839495 -2.807738 4.5899653 -2.099328 -9.317002 5.140051 7.7181664 7.1437364 4.142807 1.2339423 -5.6916122 -1.7723563 8.319247 -5.9156637 -1.9860398 -7.1808877 0.44192415 -4.9127235 -5.456019 -0.65700245 -2.5492933 -1.0668069 0.07579702 -0.6533997 5.6860037 2.1116138 -1.2343776 -2.4172156 6.151529 9.164135 10.845272 -2.2648306 -2.829752 3.0859666 1.544905 -2.7740736 -11.516818 -5.9959216 -5.242459 4.189263 6.939352 0.117634535 6.2051754 -2.9608488 7.0771966 1.2612234 9.779193 1.3297372 8.818503 -3.165176 2.5751147 -9.071882 4.2225857 3.4180167 6.27692 6.11782	N-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexanoic acid is a dicarboxylic acid diamide that is a derivative of butyl(hydroxy)malonic acid in which one carboxy group has formed a hydrazide with 1,2-diphenylhydrazine and the other an amide with 6-aminohexanoic acid. It is a dicarboxylic acid diamide and a carbohydrazide.
86269973	-1.777364 11.93204 -6.4726934 -2.3793519 3.7558904 -4.308812 -18.750116 3.2687187 -6.1925845 10.254456 12.026639 -7.6627855 -3.1183956 19.197617 -0.86055607 -3.6383963 12.600814 -3.2103992 -18.90052 9.624458 -18.86062 -0.75582075 0.8113648 -10.801926 -10.77074 -0.9020006 2.0197709 8.31663 4.155688 -2.733729 -4.5595512 8.296448 8.35712 12.063345 -1.3859975 4.980729 19.137835 2.8825803 -1.6589912 -5.1942916 -5.8284607 -0.94993734 1.1116264 -5.737681 -11.185481 -6.15402 13.93518 -10.305427 1.2443757 0.6600818 9.608316 8.887054 10.558586 2.5192327 -2.3503826 6.330814 1.2613704 -12.471525 -9.201489 -4.7106376 7.212986 -1.8428245 2.4622247 2.0355334 -0.70986176 1.1717931 3.1454866 0.5898415 3.0461078 7.3904896 -4.861462 5.9886985 -3.3059704 1.2681392 -6.437465 -1.6120188 -0.20610487 8.539016 17.023323 2.0981576 10.048226 -4.679474 2.7821436 0.51741165 1.8914179 -4.9690537 5.3322597 1.9234756 18.132069 -3.0932717 -14.066789 -20.155441 4.6963196 -2.4028633 -0.061439827 4.0259876 5.1095505 -2.014413 -7.2298 8.6239 2.3657012 -6.040981 -2.5903876 -5.1243258 -0.6791289 7.4767137 1.5056306 7.4312897 1.9647609 8.052725 -9.611326 -1.9958043 -3.6056583 -8.019425 1.8192905 -10.765022 -5.285177 4.2256145 3.5445805 8.735683 11.07269 -9.644433 -14.316493 -3.3437865 6.846592 -9.688756 17.76354 12.045239 0.7533878 9.735374 12.023571 -5.5155487 -20.603073 8.9529085 18.15774 9.049828 -0.86884445 -9.72809 4.197988 6.788558 -4.351787 2.8965812 6.005541 17.285128 14.450643 -20.484724 -9.858404 9.499392 -16.577787 4.4177446 9.18303 -12.833838 -12.941012 10.586391 -6.5436416 -6.0851355 9.067293 9.736533 1.4902296 -10.485489 2.359402 -2.9471004 -10.064145 -2.5851924 -1.3055539 -8.397733 20.34401 -0.19087635 -1.917932 -4.0765924 -4.7704034 -7.335613 20.443506 -2.3112903 15.278377 -12.519456 12.655486 -0.53059816 -5.1467824 6.720541 18.00253 0.93734044 -1.9108124 -5.8447385 15.515398 1.6354753 -13.449516 6.1566005 4.5073504 3.793088 23.786476 0.5167008 -2.9920642 -14.206309 -2.0685265 -4.1430426 1.7929733 -5.3641896 -3.7317696 5.914386 8.36112 -6.690684 2.2458045 4.380148 -3.245345 6.5799403 -6.999014 -6.781817 14.104599 5.3270464 -4.0611134 14.816498 7.7363224 11.879845 15.353712 9.742039 -6.023058 9.80502 -12.438885 -2.5182703 9.93695 -20.439339 -12.315641 -10.922278 -14.407163 -2.808451 9.083266 -6.05113 7.9890122 -3.934902 3.7906566 21.136272 6.709461 -7.4004397 -0.8567665 7.9614496 -3.819172 8.825705 7.678676 -2.4538085 4.140113 -8.893871 -9.384224 10.027585 0.71783733 -0.8562889 12.776324 6.057766 -12.866695 0.7763297 6.4895334 14.346594 18.76132 -0.92398417 -15.843833 2.279633 7.043577 -13.079629 2.2550974 -11.807018 -4.966604 0.63340414 -9.945949 8.35059 -12.063202 -6.003969 -1.9728699 -0.35905036 2.9608808 5.7587276 5.0039024 1.0835042 9.91199 10.318707 28.483648 -10.436851 4.1475167 3.4322605 -2.9874275 -4.506029 -14.54752 -4.4112964 -12.946753 10.726529 7.9360094 -3.4523702 -1.8440678 -11.3947115 2.1246235 1.2174907 8.001232 6.1439905 13.832557 -6.6867805 6.9040093 -14.31745 2.767182 16.551964 2.6335495 6.1416163	Praliciguat is a member of the class of pyrazoles that is 5-fluoro-2-(1H-pyrazol-3-yl)pyrimidine which is substituted by a 2-fluorobenzyl group at position 1, 1,2-oxazol-3-yl group at position 5, and by a [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]nitrilo group at position 4. It is a soluble guanylate cyclase stimulator under clinical development for the treatment of heart failure with preserved ejection fraction. It has a role as a soluble guanylate cyclase activator, an anti-inflammatory agent, a vasodilator agent and an antihypertensive agent. It is a member of isoxazoles, a member of pyrazoles, an organofluorine compound, an aminopyrimidine, a tertiary alcohol, a secondary amino compound and a member of monofluorobenzenes.
160487	-2.3324058 2.8346717 -2.0089664 -0.9661921 0.6618032 -5.7413645 -5.1058006 0.26903617 -2.9959764 1.8649294 5.840423 -7.7305603 1.776023 10.217296 5.085938 1.749486 4.080398 2.163469 -7.7239194 4.898098 -4.4443154 -2.5292513 0.28227833 -7.807411 0.83536994 1.8257484 -1.2859559 9.069919 -2.708518 -0.59445155 0.94253194 -1.6271104 4.4004283 3.489372 0.10923702 2.1606965 0.47263548 1.0186175 -0.27110657 -1.156672 -2.219597 1.5332696 0.9307588 -5.3867745 1.7380385 -5.360774 6.4097257 -3.516203 1.763217 5.1977744 3.7761424 -1.2350792 2.3236287 2.9000072 -1.6319872 1.6858263 -4.3173866 -2.1634886 -2.9199877 -0.6302381 -4.5874186 -0.49002734 -2.8339677 3.276165 0.94467473 -2.830594 -0.023514368 1.3486576 -0.44395155 1.7309777 1.3779783 2.5072663 -0.53010833 -0.32145786 -0.29440254 -4.108261 -6.0329194 8.986334 7.8216248 5.64725 1.9292471 -4.5023413 0.06293988 1.0844042 1.3676419 -2.0391266 0.5215455 -3.8223298 11.044174 -4.281727 -0.17157541 -5.516868 -1.2445582 0.14244889 1.0754685 2.5269768 -0.13084504 0.4331457 -4.8782306 -0.53921163 0.19134894 -7.108161 -7.46711 -2.8158836 6.676706 1.8580362 -0.64330727 -5.826138 1.427957 3.378146 -3.8318164 -3.3180912 -3.471043 -1.4273146 7.8388543 -5.2244515 3.0902977 -0.46463093 2.2268922 5.479058 2.4987442 0.8645713 -5.954207 -2.054249 9.654384 -8.588919 6.2431574 5.7977014 -1.928866 3.768516 3.7126513 0.23328047 -8.376223 1.0295366 8.703025 5.28163 -0.35152328 -2.407494 3.8526707 5.87534 -4.4408855 -1.399657 0.19448382 5.120649 7.613764 -5.9582925 -1.8605639 0.94083023 -5.8794603 3.1730998 5.6928806 -2.9440522 -11.911484 1.2495002 -2.8230956 1.687519 6.601641 0.24121307 1.4703594 -7.458662 -3.4732122 -0.021154733 -4.6653457 -2.9451568 5.3339076 -3.2051084 8.591395 4.0257034 -1.7376288 -4.265175 -1.3977493 1.1098946 5.603376 -2.115179 2.2720394 -2.9803553 1.6495082 3.1476974 -5.554358 2.6244576 5.1568575 -0.8478407 -6.373165 -2.8332465 6.201758 -3.3931234 -4.078403 2.4009476 -0.7948485 2.007339 5.675682 -1.3746468 2.0879378 -1.4884913 -6.1750035 0.5468223 3.0502112 -1.50941 -0.2410082 -1.037349 3.4246402 -7.173258 4.042962 2.4420087 0.6252039 0.26606813 -1.4120312 -1.2758389 2.4172914 3.1197062 -0.81487215 5.099385 1.7488328 -1.138203 5.5242276 1.7113155 -1.4607774 1.7898291 -1.5187935 -2.7446682 5.404494 -8.721732 -5.9338145 -1.7596095 -6.6120934 -2.4660327 5.7912107 -2.44608 -1.007965 -4.021815 2.3860452 7.200716 1.8881373 -2.6162117 -2.5334601 1.3408983 -1.208283 2.0701747 0.39028805 -1.3816718 0.86217177 -5.996054 -3.7610974 0.95134044 -0.5162721 -2.603022 3.3198185 0.24272436 -1.9201622 2.2564611 2.0366304 6.607723 2.8811486 0.98856336 -4.5453773 0.40089723 3.7328162 -7.1713405 0.4708084 -4.8564787 -3.2021732 -4.0812273 -5.8731713 2.9347973 -9.507545 -1.6784818 -1.5426407 0.8852755 1.7852904 4.5390773 1.327501 -2.993627 -1.0372638 9.338151 8.670475 -5.2975135 3.0426612 4.2663693 -0.20254397 -2.0610356 -9.973899 -7.4349723 -7.1467733 5.1547885 6.0388975 -5.6989727 2.9456418 -0.67669654 7.1768794 0.14833438 0.23425007 -0.6477185 8.002765 -1.0461242 1.4334682 -4.40448 2.6547368 -3.4542668 1.5901095 4.551296	(S)-coclaurine is the (S)-enantiomer of coclaurine. It is a conjugate base of a (S)-coclaurinium. It is an enantiomer of a (R)-coclaurine.
77232197	-1.8905962 11.662688 -5.645567 -7.5959682 5.034516 -6.393667 -15.41322 4.1300793 -8.685823 6.231914 11.601729 -7.1985793 2.3797452 11.486935 3.1578236 -0.96890086 9.034778 -0.7326544 -14.188068 9.145764 -14.569394 -1.3801495 -1.1253694 -10.531607 -4.4071083 -0.8847818 2.7735157 11.469635 -1.8897593 -6.571645 -1.0451244 3.8606448 5.8494215 10.824404 0.7099247 7.4790564 10.195689 4.0299067 1.2186598 -1.277511 -6.7976484 3.4616048 4.276034 -4.7963037 -5.6846642 -7.032468 14.540072 -8.959135 -3.5032039 6.256524 12.24703 5.1581464 8.699404 3.1728458 -1.0517905 1.9370501 -0.1838614 -2.3558824 -10.185428 -2.0100598 6.925157 0.588281 1.4941589 2.33493 -3.2510126 3.800297 1.8223438 1.9014966 -0.124148905 2.8620043 -1.1887385 6.833495 -5.370435 0.3209824 -6.3920527 1.0589477 -5.37607 8.189391 13.643988 9.489796 2.7560833 -6.4641733 1.0855271 4.1167 0.38105738 -5.0411572 1.828921 -3.0235233 16.641834 -4.670069 -8.55595 -14.901698 -2.718457 5.7395735 2.5172563 5.3353806 2.6545215 -2.5016184 -11.900562 4.9030523 -1.7417527 -7.360038 -8.132804 -3.5119205 4.4843636 2.0597587 -2.9436462 -5.1170716 -0.16008382 9.937175 -12.165768 -5.830915 -2.8807383 -5.0761952 7.2456775 -10.906743 2.5930934 4.993314 2.547021 11.656737 5.1663256 -8.198601 -10.549015 -4.997543 15.699385 -9.809419 17.405664 9.637274 -0.5117312 7.7446966 10.068165 -0.113975376 -18.203987 8.516314 13.751629 5.2023764 -4.175933 -11.119214 4.9452996 10.287876 -1.1187849 -2.8103235 4.2609234 10.9882965 12.968128 -14.31266 -8.827366 9.578705 -14.745041 3.9070606 11.421191 -8.055631 -14.041197 6.4267225 -1.5276537 -8.326704 6.3307753 2.1136694 2.1988711 -12.568672 -0.2838183 -3.7572062 -14.081411 -2.6009052 2.652012 -9.231153 17.876305 4.121756 -3.8825343 -8.539242 -6.174071 -7.720126 14.083892 -4.514882 10.41463 -9.887687 5.262832 1.0876926 -8.296791 4.3029513 15.587568 0.17671761 -2.7614443 0.72114307 11.955562 1.0612366 -9.559411 3.7824004 -2.0819654 2.0134578 21.274214 -2.7912679 -0.3487847 -9.912609 -6.5861464 -3.5980122 2.133171 -3.2392004 -0.38943613 -0.283814 7.3845425 -13.603898 4.040071 5.6097226 -1.7076031 8.786722 -1.8134015 -2.7478664 11.766932 8.594456 -3.229442 14.623899 3.9269104 9.262762 12.929475 7.754173 -5.8816996 4.756971 -8.00498 -1.1940908 10.062746 -18.290037 -15.416978 -9.00881 -8.368694 0.34383792 10.778939 -8.108678 4.6659107 -2.0868318 -5.206319 16.082869 5.1505227 -7.814969 -2.8953598 7.031912 -3.3096952 4.8184276 7.0727677 -2.1477854 2.4863153 -8.743913 -6.7915516 2.7266302 -3.151592 -1.642333 10.985366 2.1864905 -9.103419 3.6716707 5.707342 12.883086 15.610627 -0.41650265 -14.816203 3.620106 9.098812 -9.890566 2.6042995 -10.571328 -5.6555347 0.6153201 -9.552199 7.5276165 -15.392829 -2.7785091 -2.3674886 3.5938857 4.9948936 7.3817215 3.8086083 -0.55783904 5.243002 12.0165205 22.42718 -14.430242 3.883016 6.2314873 1.1937101 -1.2930118 -16.304296 -12.016939 -8.169668 12.403696 7.1630917 -6.010486 0.78622913 -8.654048 5.816115 -3.6977508 6.3672247 0.7730148 12.4943285 -4.3544765 3.1629424 -11.63848 1.6967368 6.8317056 -0.39232346 6.1860056	CD532 is a member of the class of phenylureas that is urea with 4-[[4-[(5-cyclopentylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl and 3-[3-(trifluoromethyl)phenyl substituents at positions N1 and N3. It has a role as an antineoplastic agent. It is an aminopyrimidine, a secondary amino compound, a member of pyrazoles, a member of cyclopentanes and a member of phenylureas.
10347659	-3.740983 8.16195 3.6256301 -1.4743831 1.2199459 -21.792852 2.0534406 -1.7100291 12.677442 5.2582417 0.19901794 -5.6582704 -12.125484 9.142626 6.4099426 -2.3562326 7.3948407 -10.435507 -29.68 12.728494 -8.033544 -19.685982 -11.820273 -5.815111 -11.22596 2.9315355 1.7712029 8.297191 1.7767053 -8.74474 3.362837 -2.6164486 2.1206605 11.064376 21.65733 0.6594266 -5.9180965 13.648528 1.2897305 0.4744601 -12.724589 4.09277 -2.3994436 -0.16097529 -4.012766 -1.6236594 -1.184108 7.1013713 0.64362377 25.882603 8.958895 -3.692485 12.400732 0.45048708 18.852169 0.8129185 -4.4727955 11.430773 -4.31625 -1.8237722 4.2860365 -9.3004875 1.7543665 8.207811 -6.4747577 0.6130313 5.2980666 4.201914 -0.06719285 -8.964641 0.11514217 4.449028 -15.064876 5.8195453 -0.33786908 -7.6160107 -21.21405 14.107997 -0.53655636 3.9643276 -14.153214 -7.573798 -5.7417274 4.932517 7.016671 -3.7364097 9.699175 1.6625651 11.036395 -5.012539 -2.6004264 0.8120341 -0.2089859 3.780756 -2.9374096 -4.664595 9.697923 3.2696762 3.1194265 -4.3094125 12.41552 -2.136027 -15.2629385 -0.29015446 10.67183 6.3173776 -1.7729228 -0.394054 0.46260098 7.986066 -10.409174 7.34027 2.7743745 -2.2378228 17.164013 -11.107099 -3.8019352 7.492659 12.4248495 9.059165 11.508344 4.69307 -12.1812315 -4.6694574 7.9388 -25.504261 21.49615 9.470729 -15.557966 10.569399 1.0920835 3.4234395 -16.715708 21.057539 25.244034 5.845052 5.6634407 -3.8331378 19.349474 17.322935 -10.319497 -0.36798683 2.109421 4.529386 25.224707 -9.70652 -9.450667 20.067877 -16.07056 2.6449344 9.486981 5.336417 -11.396815 5.954526 -1.2942104 5.7182207 21.556612 11.715996 24.12908 -6.772574 -22.683876 2.116482 -10.304189 -0.9276566 7.897658 -2.5670283 32.435833 11.053825 -14.243254 0.5942719 11.5009365 16.052702 7.898132 -1.0549438 -4.2766523 -0.009807661 15.441544 15.671881 -5.086664 -4.730893 -13.062464 2.671527 -12.302779 0.3294169 1.5710559 -4.6515746 1.6028532 -7.8494945 4.137899 -0.26051867 7.5249963 8.035544 3.3749397 7.791974 2.5538497 6.388344 2.2497365 1.4804102 3.5347974 3.1052926 0.4206224 -1.6531194 6.823607 17.489815 5.3221636 -1.0011849 -3.4988582 1.3163697 -1.2932547 9.159594 1.0848787 -4.598024 -8.219058 -6.3900743 -6.10837 10.603043 -1.8000842 0.44513136 4.4602637 -6.441156 -2.8165796 -0.24305077 -1.0865246 10.759234 -6.7630377 -10.699643 -12.092756 3.448369 5.0488677 5.51519 0.09323433 3.1738923 2.8997326 0.12438412 -2.8106773 1.955122 13.147242 -1.0390475 -17.153233 -7.8164883 -3.337293 -0.9324214 -0.30511647 -3.3641086 10.500842 3.0260584 3.2704666 -8.436801 -3.0036314 -3.8115559 4.757092 3.8349245 -6.8442154 8.286652 7.522529 9.472418 1.3109915 -16.92012 -7.266489 4.8065925 -8.560916 -5.9187536 0.90310884 -3.012659 3.7967567 -3.5702102 7.7442164 5.602577 12.625571 -2.4324632 0.8127509 -2.0417342 2.1560702 1.0864654 17.167307 15.383371 -2.8922935 -7.693478 9.236562 7.6771817 -1.2337319 -3.7071931 2.9812121 1.7685783 11.826142 -9.450231 -6.754805 -5.862297 14.944853 4.411376 5.8646164 -6.8981705 21.018118 -3.6369166 4.928955 -18.609854 -3.5918145 -4.829358 8.708745 4.6699357	Alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-OPr is a branched glycoside consiting of propyl alpha-L-rhamnoside having alpha-L-rhamnosyl and N-acetyl-beta-D-glucosaminyl residues at the 2- and 2-positions respectively. It is a glycoside and a trisaccharide derivative.
70697833	-0.32993406 2.9594684 -3.5568962 -4.3176284 -6.1586785 -4.6949263 -3.838818 0.39120215 1.7888923 4.6360397 9.086232 -6.701097 1.5942948 11.171844 6.437959 -3.849148 10.511582 -0.07692997 -14.759659 1.2132791 1.3928511 -11.9640665 -3.362021 -1.3354113 -2.7492497 -2.7842004 -1.2290453 13.634156 -1.2305205 -7.468226 -0.019298889 -2.8106048 1.5204377 5.954106 6.8121305 3.7337093 -0.7835646 4.704024 -0.49006593 -4.464009 0.3510549 3.9630628 6.5735655 -10.394898 -1.5953575 -3.9035044 3.5015492 -2.324998 -0.40264353 5.064134 8.958809 -5.207515 6.269715 6.726682 -0.3990402 6.9211674 -7.068668 -1.1863041 -2.8665187 -3.7410765 5.4363475 -3.7248988 -4.459848 10.680542 -5.4229803 -1.6809584 5.440326 3.886758 0.8059604 2.9004939 -1.4247663 -0.20946889 -6.942548 0.27554166 0.96420205 -2.7568405 -5.701249 10.93792 7.1646833 7.8660426 -1.4439342 -2.097896 -0.09793426 6.30217 0.57358366 -3.3026848 0.947441 -7.549623 9.874741 -2.8740325 0.6733476 -2.3278823 -0.046052054 0.55594957 -0.29849434 5.151737 4.2591524 3.3916173 -5.3244185 -3.3625293 0.87410855 -9.715616 -8.521974 -1.944922 6.451329 5.3124633 -0.43067443 -8.572062 0.10372104 4.249143 -5.6221075 0.48834565 -4.1439285 -3.1986177 7.464768 -2.9693873 0.610954 -1.9437912 4.8182745 10.049928 3.6003764 0.90117943 -1.6174996 0.38524362 9.411162 -12.814239 8.3155365 4.2445683 -2.86021 6.842033 2.8719893 -0.25551468 -10.925569 3.9337504 12.743765 5.2849846 0.058693524 0.5648292 9.679725 11.654813 -4.726888 -1.5211122 -4.188122 4.13603 8.344272 -11.706128 -6.3025484 2.0814893 -8.368544 -1.5914302 0.81175476 -2.8439422 -16.022272 5.660979 2.4124458 -0.49937114 4.9727545 4.4049172 3.5530093 -8.756333 -4.535673 2.5060909 -2.0754178 -4.598902 0.7161465 -0.6839287 12.357601 7.584195 -9.782633 -6.1918797 1.8230855 8.077513 3.570619 -1.0827105 -3.552815 -4.4177036 4.8943768 4.846226 -3.3281581 2.3216138 -0.36461243 0.14040267 -10.550964 -3.0773976 3.9422317 0.45537022 -12.343088 7.4179373 1.2044274 0.81059 4.9803457 3.2542953 1.5316386 -2.6066701 1.0165888 -1.9626274 10.588641 -2.6474586 1.3701504 2.6046524 0.9749591 -4.7680497 2.5061707 8.610406 0.430336 0.690988 4.5308027 -5.263568 5.674939 2.528554 -2.0137646 6.2371087 -1.2655041 -7.412553 5.5604987 0.16755655 -0.44693694 3.2495983 1.4338322 1.1887751 4.6683755 -6.596983 -5.0078945 0.76643574 -7.0942283 -2.621218 3.3000538 -0.12954882 3.7242875 0.5074782 4.7174783 8.3690815 3.578271 -5.134204 -0.16885555 -0.10947805 -1.1931468 -1.5359416 -4.7815084 -10.162009 -1.4922206 -1.5298707 -7.4527683 0.4715229 -3.6879485 -3.8479218 1.8260132 0.8188186 -6.256591 -2.2756267 2.3189137 4.6404243 0.5053256 0.06877227 -0.85984826 2.6693478 4.1378975 -3.9914513 1.7761242 -4.9966917 -4.9773264 -6.4482527 -7.0350094 2.5793164 -4.6449437 -0.91918015 2.0335581 2.574109 2.4093938 -0.11302881 3.1092048 -5.278188 -0.728463 13.511862 8.172172 -1.2259101 2.779934 9.486596 0.5113276 -3.138394 -15.536676 -2.6153781 -6.748942 7.606901 5.0643296 -5.378625 -4.345395 2.3179138 11.50063 4.40637 5.724781 0.3388272 13.152964 1.6172707 -1.4701607 -10.449035 5.5401425 -1.1394514 3.2069545 8.587414	Cochinchinone C is a polycyclic cage that is a prenylated-caged xanthone isolated from Cratoxylum cochinchinense and has been shown to exhibit antimalarial and antioxidant activities. It has a role as a metabolite, an antioxidant and an antimalarial. It is a polycyclic cage, a member of phenols, a cyclic ketone and a cyclic ether.
44224056	-0.3695163 7.9777126 -1.7776827 1.6782405 2.4436076 -11.710528 -0.7581854 5.3835897 6.2499146 1.5682464 2.328404 -5.9317636 -3.2626274 9.164785 -0.16494077 -1.6033072 2.992899 -0.79675025 -15.124005 7.956273 -5.9516187 -6.865634 -8.513763 -3.1929128 -4.782169 -0.044087604 -1.2243881 4.63764 -1.0560142 -4.6790624 -0.06521228 -0.021924933 3.556877 4.576477 8.849944 1.3152362 0.9458115 4.6321425 -0.6287816 -2.0989964 -3.5679183 3.3080142 -1.2190175 -2.1186116 -6.368169 -0.40874586 1.475189 2.1105263 -0.17555565 4.846498 6.7632127 -1.6438644 3.301307 3.2835083 4.870973 -2.7783697 -1.5979855 -2.3469453 -4.84479 -2.9331465 0.36439893 -1.819747 4.031984 5.0538774 -4.0770054 2.1095712 0.7533958 3.8630016 1.7433796 -1.0695965 1.599134 3.2477326 -6.272004 2.8640409 -0.6491322 -1.2409463 -7.915387 7.0334253 2.1506076 4.359994 -2.8579626 -6.002809 0.50200415 2.912127 -1.1982088 -1.6050342 6.7270637 3.1858492 5.8187547 -4.5971456 -1.882422 -1.888463 1.0589685 1.4863157 -3.485485 -0.9805188 4.511389 -1.6092907 0.7099589 -0.79087865 2.1408594 2.105725 -8.650572 -1.147424 4.8775887 -0.82226443 3.1549711 -1.1252352 1.1601284 6.0249047 -5.483635 -2.2162917 -1.1540306 -0.8270289 8.45719 -3.653913 0.51578563 -0.44797784 6.4047356 5.453335 5.9792495 -0.035977907 -12.335893 -2.0904493 4.882078 -7.999272 11.116576 5.607214 -1.6118408 7.1472125 4.0588684 1.843934 -7.560749 8.715733 14.400159 1.5881201 5.5955954 0.09882528 8.393002 9.328822 0.8758936 -1.7395065 2.9642138 4.588153 13.236056 -3.191394 -3.536875 11.627789 -8.293176 1.0249133 8.481951 1.544929 -11.325474 -0.65380746 -1.6903851 3.635158 11.414176 5.5108824 8.167343 -5.0253453 -5.764573 0.012569264 -10.954539 -2.5194123 2.7912345 -5.912234 16.54154 3.5840383 -6.2730927 -2.580465 3.5628448 3.293528 6.872898 -4.0399914 0.88235205 -2.2347314 8.259268 2.8829741 1.386606 2.8770561 -2.0702038 0.041928113 -4.4662147 -1.9855798 5.650425 -2.7101898 0.38500464 -3.3901055 1.4156064 -3.7452662 7.78549 2.1902387 2.6243894 -0.5234153 -3.0276084 5.2066245 2.0970907 -1.6332272 -3.009811 -0.7945923 -2.2805085 -5.352623 4.624964 5.9217634 5.030229 3.3898356 0.9467664 -2.525085 3.5002341 5.383159 2.7335799 1.1106329 -2.361928 1.7742264 -0.049952447 4.0781035 -0.45584413 2.6761332 1.8218243 -3.3826325 -3.0215392 -7.7908506 -2.6312988 2.4023647 -4.6751485 -6.365762 -4.352486 -2.2124016 0.87822413 -2.8301497 0.3010803 4.0468426 0.2126159 2.7930865 -3.987668 -0.8351684 6.7580395 -0.3187567 -3.4635196 -2.7217958 1.131531 -3.7682543 -3.942927 -0.32060042 4.420694 -1.8133955 1.457467 -3.1480083 -0.9239861 -1.4891938 5.4288244 3.3306804 -0.33180434 2.0380208 0.7745006 5.1589203 -0.2043913 -10.208282 -2.7735956 1.0997497 -3.0715373 -2.3540583 -1.9559275 1.1729636 -0.11929217 -3.188358 2.9860356 0.6728081 1.7311622 -0.5829482 1.1405616 2.1370711 2.3995295 -1.7614906 9.146038 5.1955037 1.1189475 -5.111817 0.060900122 1.8234894 0.49688262 -6.2650156 -3.0985904 0.72668314 4.306764 -6.8166595 -1.6899571 -3.496607 4.6885285 -0.3614278 0.9949153 -4.140577 10.042942 -3.065991 1.0954036 -6.106994 -2.1805944 -0.8066349 1.9288867 3.4857366	5'-amino-5'-deoxyuridine-2-phosphate is a 5'-deoxyribonucleotide having uracil as the nucleobase, an amino substituent at the 5'-position and a phosphate group at the 2'-position.
160636	6.276415 6.0638204 -1.5137055 -3.5712073 -4.369954 -9.107943 -3.9692574 1.361268 2.8286746 9.053643 4.790331 -8.09891 -2.9228263 9.619982 1.466887 1.7353275 10.906083 -3.911798 -12.757414 6.8150163 -7.5850077 -10.841213 -8.160899 -3.3054044 -9.996624 4.0742908 3.534894 15.417583 -0.86836153 -7.70214 0.6743328 2.021824 -1.0223505 8.870935 12.973569 -0.0018350929 -2.915399 6.3076897 -5.829342 1.1648 -8.197214 1.075399 9.417461 -0.48232692 -4.7699456 -2.0562167 2.6064117 0.86895037 -1.545002 8.432167 5.545822 -4.6103396 7.4997416 -1.4792477 5.254187 5.198626 -0.28352717 7.1859565 -1.5813901 -1.6320817 7.374677 -8.78229 -1.3769531 12.828179 -5.5009246 -3.6155324 3.4853652 6.3055806 2.2888215 -6.5720153 -4.700843 5.1808276 -8.828966 1.5509603 3.5985405 -6.511266 -6.112567 8.565546 3.6309946 4.081225 -4.3808746 -3.0697498 -1.9896281 9.012218 2.5138433 -8.508123 6.4697566 -3.196207 12.544177 -5.034218 4.6071777 -0.9429222 -2.3064866 2.307188 -3.28035 4.838824 0.7007139 1.0735208 -4.0624166 -3.955092 2.8137813 -7.0018196 -10.577339 -0.3250345 7.6358066 5.342517 -9.503217 -5.621198 -5.990795 9.366266 -10.124118 2.476433 6.6355643 -1.0409826 7.857879 -8.034723 -0.6027252 2.07697 7.356133 8.456932 5.0591197 3.061742 -6.645284 -2.314667 6.694751 -12.722377 11.651254 5.9202313 -7.97928 8.023642 4.345911 2.970577 -10.839935 4.120859 10.59471 1.2184442 6.595474 3.42808 10.966528 8.519557 -7.4720182 1.6304371 1.8307992 4.765235 4.653311 -4.9365363 -8.8180685 7.9645057 -7.265976 1.4267888 -0.7884187 -1.5517559 -9.117083 1.9067899 4.1854486 -2.0593057 10.150575 6.6236687 9.832505 -3.8815525 -11.905597 0.89927936 -7.615607 -4.5198784 -11.741117 -3.0919392 13.35279 4.536495 -8.594108 -3.1830332 -0.27745524 5.6069493 2.4059644 2.7862923 -3.4414594 -2.988459 4.203167 12.220559 -3.4573932 1.2301658 -2.849029 5.0755677 -8.166703 1.6601117 5.530956 0.79285496 -0.60529053 -3.5210009 4.0526376 4.800537 8.89386 8.520502 4.615269 -6.7026634 2.528392 4.941098 6.7941103 2.4299273 3.6318014 4.783277 3.7772553 2.463512 6.766858 8.498032 5.2259474 3.6687403 3.47646 -0.7964403 2.9667742 7.047649 2.1908607 -1.1909931 -7.6810026 -6.548096 1.0523076 3.9574518 0.5615747 -3.7870414 0.5777681 -2.1725688 2.8271391 -6.6735916 -4.169986 3.378042 -1.7302988 -8.543888 -7.411686 2.6857579 -0.5497517 6.5119276 2.5264726 -1.055476 2.303554 1.3021927 1.0331467 3.6624167 7.421071 0.9449178 -2.4395108 -8.688021 -6.9879007 -1.1263239 -4.365504 3.112575 -3.027512 -0.8393095 -1.9136142 3.4715374 -3.0632284 -6.6683273 5.415623 1.1167549 -5.0969963 4.062855 1.5751548 8.496627 6.210165 -6.008616 -2.0485024 4.0031557 -6.076604 -0.05577536 -3.4830956 1.1760722 -3.5466316 -3.0826051 3.177549 -3.5094485 6.478712 -1.9206114 -2.5216994 -1.7479193 -1.9523437 4.519206 10.672145 2.2358792 -1.4184408 -4.1513643 -2.0904293 -5.9008904 -7.0550036 -3.4764714 3.231692 -0.38472492 1.7946935 -9.865592 -12.022106 -3.4590185 11.003839 3.6204994 3.006925 -4.1170115 15.738909 -0.4133412 -4.7013936 -14.430019 2.1783419 -2.7334125 4.6345496 5.655865	Allocholic acid is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has a role as a marine metabolite, a rat metabolite and a human metabolite. It is a C24-steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and an allo-bile acid. It is a conjugate acid of an allocholate.
6323338	-0.7211958 4.440185 0.018266965 -1.8443635 -3.1010613 -6.7314997 -0.58783185 1.8152595 -1.5349903 1.4155643 1.5607104 -4.887189 -0.05746527 -0.8222848 -0.6894511 -0.6708752 0.07744382 -0.42509466 -6.8181753 3.2982748 -3.4765027 -5.6917596 -0.8270493 -4.9640026 -2.3061018 1.1952181 2.2446344 2.894791 -2.1098955 -4.727414 -1.0746694 -2.6454198 0.13403827 3.931952 2.0974612 4.264449 -1.1571516 3.6695654 -0.40511298 5.677258 -3.378575 1.5190109 -0.5027804 -0.48017484 -3.9651644 1.5393373 0.15202278 1.6687138 -2.5894496 3.4585025 4.2331066 1.9012357 0.577784 2.3765976 3.3378758 0.97624826 1.1347643 1.5155344 0.32609305 -1.386263 0.35593605 -3.9798872 2.4900398 3.4230142 -3.584875 1.7987778 3.5292647 1.2235084 0.0037082583 1.2956778 2.7316215 4.2122307 -3.7157056 0.3301259 -2.1274939 -1.7257977 -3.4227934 0.09139931 0.7180786 2.9343898 -3.8130112 -4.03697 -0.47901577 2.571016 2.5994701 -4.5993023 -0.41923177 2.877076 2.941314 0.6138182 -0.2860036 -1.3819046 0.18528096 3.640336 0.04162787 2.648635 1.1049664 -1.6399845 -3.4272618 -1.0053158 2.6681504 -0.5520431 -3.6171646 -4.152271 -0.23864795 -2.4708924 -4.169035 2.1745486 -0.76220715 1.9893448 -0.6520785 -2.6348212 -3.3940792 -0.20421302 1.2422074 -1.0894997 0.2830518 3.5867653 1.6464739 2.9153488 0.30237317 0.80277425 -3.3263338 -1.78451 -0.12841752 -1.1849042 4.8810573 5.903799 -2.5239806 0.7130915 3.1225889 1.9673718 -4.5624886 2.3549848 4.6328087 -0.68440837 -1.2973615 -0.12835422 8.394656 -0.0043509454 -1.5579461 -0.45844173 -1.0634452 3.6892498 6.1945295 -6.5811105 -1.5326934 2.1873899 -0.06541143 1.279625 0.35023242 -0.6940839 -4.936036 0.6041143 1.8032061 1.8072549 5.9757514 2.6481438 4.103024 -0.9471625 -5.399318 1.14563 -0.20531675 -2.8101408 0.075300604 -2.8000107 7.340667 1.6785588 -2.428347 1.1424689 -0.58933794 3.60394 3.0163143 -0.13543887 -1.1897588 0.6682329 7.020168 5.6237097 -3.0205479 -5.250507 1.4703641 -2.7223887 -5.956962 1.7361723 2.2688568 0.9172202 -2.9590135 0.21464026 2.6709263 1.6105189 4.058177 4.286255 2.760899 -1.9422269 -0.36973372 1.760317 3.3529418 1.5570778 0.18374103 -1.8217633 -3.547925 0.65212876 1.3995221 2.4859765 0.54465187 -1.2712866 1.8360941 0.62265307 3.521919 2.4685097 3.2762332 0.14691655 0.8233528 0.4947783 3.033034 0.65870214 -4.129188 -1.5003093 4.4229727 -1.1517022 -0.93423444 2.9628808 -2.0520008 3.2801585 -5.7811756 0.51225567 -2.134159 3.7453265 -2.9068046 2.735336 1.5199564 2.9578683 -3.0883055 -0.73364955 1.8287287 -1.1071911 1.6989696 -0.78819853 -3.43394 -2.1243048 -0.05519785 0.61129475 -0.10170772 -0.25939956 2.9252949 -2.8191001 -1.9341677 -0.61239624 -2.75954 0.18166016 4.889514 1.9388244 -1.8012953 3.0846398 -1.3569361 -0.563991 2.956839 -1.8683364 0.3253333 0.74675727 0.8873339 -4.7978277 -0.21917418 -1.6657436 -0.9561684 1.3388147 2.9832256 -0.35540488 2.8185084 -3.6372743 0.20147312 0.8921818 -0.12204023 2.546646 4.3796096 2.0934503 -2.1786706 -2.9693258 -1.4791073 -0.6213409 -2.516197 1.2137424 1.9416876 0.05492556 3.294906 -0.98567986 0.2133908 0.93840134 2.4073973 0.37777087 5.035737 -2.2049723 3.4836566 -4.07151 -1.3484942 -4.3204894 -0.6659539 -0.3447494 4.3228917 2.4728954	3-deoxy-D-threo-hex-2-ulosaric acid is a hexaric acid derivative that is adipic acid substituted at position 2 by an oxo group and at positions 4 and 5 by hydroxy groups (the D-threo-stereoisomer). It is a conjugate acid of a 3-deoxy-D-threo-hex-2-ulosarate(2-).
25245856	-0.33767104 4.2026916 1.9043753 -4.195657 -3.112073 -10.198255 -4.7968316 0.43009037 -1.7990826 2.6507635 10.585986 -7.9666624 2.0556965 6.0722466 3.2910688 -2.501708 2.5165262 -0.4567454 -10.928368 7.576923 -4.670934 -6.35638 -0.08231936 -7.845024 -4.441704 0.39897892 2.9848757 10.798672 -2.6522477 -4.965322 0.25768596 -5.233736 1.7452675 5.582069 4.4635563 4.050032 0.63319504 4.9646287 1.5154079 3.6226277 -2.0092242 2.3165302 -1.4912723 -4.8974915 1.0282106 -2.8680494 3.63631 -4.541309 0.5095444 2.9862704 8.312366 -0.9886818 2.853164 4.6105494 3.0456102 1.0923679 -1.2279885 -0.8543639 -2.489712 -1.8518462 -2.2707088 -1.9552476 -2.1539705 5.2013383 -0.56302583 -0.75010645 3.4618146 -0.43237436 3.4569762 -0.44810528 3.979627 1.9951514 -5.268115 0.5339288 -5.4228806 -2.6240199 -9.36026 7.08381 5.0908613 7.6644797 -3.5450258 -5.9933705 -1.9873149 0.88709855 3.003826 -3.2329762 -5.4835367 0.096971795 7.7552433 -0.91271126 -3.0227823 -1.4565339 1.1081715 2.1253932 0.43967116 1.8392348 3.5897424 -1.4217446 -2.6683977 -0.5625087 3.7082686 -5.4597187 -5.019881 -4.581914 -2.3823137 1.9871817 -1.4322474 -7.334288 2.316489 3.216283 -2.8742418 -2.5479012 -7.075746 -0.6464777 5.5050945 -1.2136812 1.1627616 2.4451907 2.619103 3.7228432 7.046879 -1.8897133 -1.8588176 -2.5141165 5.070327 -9.254436 8.294541 6.7933407 -4.3418627 1.7315625 4.11356 -0.7570412 -9.353605 3.1191332 7.1756907 3.683717 -0.30337423 -3.0398166 8.180639 4.9484277 -3.15956 -0.2777169 -3.1054313 4.0569606 9.151444 -10.980592 -1.415078 2.2917264 -1.5195827 1.7113633 2.8332188 -0.28621018 -10.565428 1.0707864 0.30320314 3.4392242 5.5864763 1.57114 5.764631 -4.62283 -9.316822 2.5322337 -0.47591954 -4.17267 7.1276236 -5.439398 7.7554073 7.5648437 -5.228257 0.4128047 1.4934305 5.975762 3.382 1.2543709 1.3865542 -1.4477715 6.5613704 5.534199 -3.5107248 -4.388263 5.242485 -1.0542687 -7.3000107 -1.2286518 2.9836526 -2.5971522 -7.924033 3.421853 1.318157 3.8710685 5.076019 3.9903612 2.7423205 -0.59919226 -2.90665 1.4954442 5.6111994 -1.1582391 1.171588 -1.5075296 -1.3965881 -1.5111275 3.6426208 4.6074753 -0.19369891 -1.7409551 0.34790963 0.40039325 5.0759473 3.618157 -1.8783866 1.7104286 1.5817258 -1.9956053 4.8143454 -0.1461443 -3.7117696 -0.3960601 2.306545 0.23405133 2.9996853 -0.5281288 -6.724411 2.7089658 -8.136592 -0.7253405 3.8698146 1.1059581 -2.1059964 -0.3645477 3.221381 8.646973 -2.0829856 -4.286102 0.8184549 -0.25013062 1.154971 -2.0994663 -3.3251293 -1.1660781 1.6055986 -1.1330539 -0.63981056 -2.6778116 3.6713688 -0.9539499 0.19159594 1.3541131 -3.844853 0.9011957 2.1028821 4.503631 2.273912 1.0542513 -3.3536236 -1.3414414 3.4316325 -4.488501 1.3052368 -3.689576 1.2156873 -6.6906667 -2.4782333 -0.20865145 -3.4745703 3.18231 -0.539859 0.7748086 2.7585373 -0.3016173 0.45758742 -2.9379022 4.0911303 7.973013 6.5624957 -0.832827 3.7196696 1.7973573 0.9452959 -1.8258778 -9.06239 -1.6340804 -6.343404 3.710917 6.369088 -1.5975802 5.197777 -1.0925639 3.733574 0.044252545 5.7402134 1.9458637 5.9169803 -4.45591 0.7920242 -5.585192 -1.9027648 -0.40598708 4.838615 5.735282	Sinapoyl (S)-malate(2-) is dicarboxylate anion of sinapic acid (S)-malate ester It is a conjugate base of a sinapic acid (S)-malate ester.
22022578	0.66746783 1.3862033 -0.33277896 -0.91988677 -2.4644392 -2.8359325 -0.53391105 0.5598873 -0.9564996 2.159995 2.129981 -1.2641952 1.2534564 -1.4187686 0.086203665 -1.9319087 -0.114891015 -0.86106175 -2.3678496 0.8533707 -0.74277884 -2.077524 -1.6378882 -2.062342 -1.8707759 0.21218759 1.4042 2.8589883 -0.92723083 -2.542309 -1.8131491 -1.6330491 0.3704152 1.7161446 2.5004904 0.835816 -0.23075253 0.82139236 1.570517 2.1356854 -0.35614827 0.7941618 0.4724634 -0.4490395 -1.443214 0.4649428 -0.17536366 -0.13339528 -1.168692 0.28208247 2.7632146 -0.5207604 0.89985055 1.6380538 1.5575173 0.3616178 -0.27340907 -1.1119947 -0.41645712 -1.1574366 0.7901281 -0.5344386 0.30486095 1.4651852 -2.1006453 2.1432233 1.455885 0.29175115 0.8197156 -0.48272175 1.8847619 2.2481136 -3.6629353 -0.93811476 -1.7917552 -0.8519644 -2.695487 0.29568273 0.09426292 1.0315012 -1.8837354 -1.5947869 -0.79221547 1.6367941 1.3843932 -1.3161619 -0.68401915 0.19194724 0.47543764 0.45613515 -0.6330086 0.49646688 -0.049470246 1.6764721 -1.1056308 0.11356907 1.6001872 -1.350704 -0.9965167 -0.7657218 2.2965639 -0.9381025 -1.1169295 -1.0660481 -1.1112785 -0.29999936 -0.3611275 -0.911229 0.1338391 1.451076 -0.08506197 0.06432601 -2.0240798 -0.4111867 0.8546139 -0.1480242 0.9733201 0.92438513 1.1064492 1.7968407 0.734837 -1.0880107 0.52107406 -0.17458686 -0.3090546 -1.7022985 2.3064198 2.1289916 -0.18864353 0.73928624 1.8828018 -0.35965687 -2.5161066 1.8388113 1.0859357 0.12054166 -0.034299366 0.08337228 3.750997 0.59613395 0.39075726 -0.10815408 -0.6160523 2.0245445 2.4136229 -3.7322044 -1.0525217 1.8927941 -0.26572555 0.17420514 -0.68198574 0.120156154 -1.9734125 0.077829555 1.0399464 0.21033037 1.664684 1.3003826 1.4636865 -0.63604915 -2.9765487 0.8850281 0.15895349 -1.5484009 0.2107935 -2.4305513 2.5162778 2.399444 -2.4604583 0.3961621 -0.37390196 1.9717693 0.48016766 1.1665603 0.0233115 -0.632046 2.058972 2.4707875 0.4388531 -2.0382 1.2605305 -0.54296756 -2.14805 -0.20071033 -0.0029118955 -0.21271537 -2.8254952 0.442477 0.62997806 0.7622145 2.2896252 2.5812225 1.1457219 -0.43374047 -0.8460961 1.2898452 2.452393 0.0075545534 0.88748586 0.07577326 -1.482028 -0.47139597 0.6915578 1.8958097 -0.47166795 -1.1047654 1.5890586 -0.5136447 1.5700344 1.0428531 -0.2686674 0.57972234 0.6454392 -0.915716 2.3492537 -0.066716075 -1.0168375 -0.603874 1.2687525 1.370127 0.8145424 0.9958246 -1.7254556 1.1360868 -2.860923 1.0298113 -0.4286965 0.19209394 -1.2676326 1.3759298 0.25151592 1.731099 -1.0798004 -0.74950594 0.8898917 0.15057147 0.8708284 -1.4446181 -1.1560187 -1.0926005 0.9641335 0.54898113 -0.43205997 -0.5679636 -0.3460046 -0.9717605 -0.1292695 0.62686735 -1.3081357 0.058741227 1.5028088 0.7901919 -0.27785882 1.2964642 -0.10489136 0.620726 0.7021329 -0.85641026 0.36014444 -0.94790214 0.056236908 -1.714023 -0.7059631 -1.208491 -0.6391231 0.96503747 0.99523944 1.2891257 1.5935284 -0.80935866 -1.6698132 0.33649328 1.8610528 2.3057551 0.019973576 -0.83819973 0.70955104 0.40340868 -0.5635031 -0.46730018 -2.1062932 1.4046015 -0.57541764 -0.83531743 0.6926859 -0.8085604 -0.08073182 0.65285254 0.36309215 0.6483957 3.5744243 0.04629444 0.48436764 -0.72787297 -0.3585418 -1.8846985 0.26974002 0.7053102 1.6808941 0.6662221	(Z)-3-amino-2-methylacrylate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (Z)-3-amino-2-methylacrylic acid. The major species at pH 7.3. It is a conjugate base of a (Z)-3-amino-2-methylacrylic acid.
135956775	1.9522488 15.148484 2.1489909 -0.08020264 3.7946594 -22.688202 -0.98279107 7.836477 14.120967 5.0313277 5.7243257 -11.316879 -8.641991 15.777421 4.9734 -4.0436945 4.744492 -4.2578416 -29.285736 11.612437 -12.432382 -16.018742 -15.430147 -5.3732715 -13.347959 2.539575 -2.1209211 9.087018 0.20229447 -9.836695 1.4965619 0.058004245 3.8301444 9.738275 20.592903 1.5917213 -0.3440104 10.294127 1.4634813 -3.7720022 -10.632216 3.6990604 -3.7840495 -4.767699 -8.293774 0.8825816 3.502997 3.1236658 0.630517 10.878233 14.130662 -4.8915205 9.52445 4.433555 15.13359 -3.731813 -3.009977 0.36593658 -9.260707 -4.8264685 3.4563427 -5.7519474 4.2479906 6.1234965 -6.181472 0.49329042 4.0007515 5.6298647 1.7977139 -4.4283166 1.7265123 4.289549 -14.808407 3.4807813 -0.73029184 -1.8820659 -16.98422 12.407456 3.1499007 5.199129 -7.0022283 -10.29786 -1.3412794 4.402303 -0.037076503 -0.70332354 12.984515 5.002382 8.508224 -7.769392 -3.589324 -2.2176752 2.2233186 -0.128071 -6.428077 -0.7004641 10.904235 0.44068983 3.2910504 -2.1607523 7.478836 1.460938 -14.653837 0.1670309 7.889897 -0.20815022 4.1781416 -0.6568608 3.1554644 10.26571 -11.735134 0.3078831 -0.7989002 -3.0758662 18.863573 -4.952047 -1.3967738 0.6914527 14.579199 8.640797 14.54806 -0.55967456 -21.700653 -2.4070172 9.190668 -18.850098 23.090298 9.814275 -7.2384567 13.567157 3.8284602 3.2306821 -16.01906 15.257462 26.369324 4.173615 10.561023 -1.922203 17.572868 16.824656 -1.376948 -4.419469 2.9077475 8.442816 22.960457 -6.3507743 -5.6447062 21.664494 -17.125143 1.3278251 13.410479 4.358674 -21.297638 -0.19442731 -2.1945555 4.8924413 19.618486 12.208614 15.903631 -8.846155 -11.126942 1.946837 -16.886719 -3.917591 6.289527 -10.063721 29.05033 8.376963 -11.0693 -2.3360035 8.036711 8.02636 10.7948265 -7.0306625 -0.0727306 -2.3126879 13.040078 6.6042304 6.3160286 2.918046 -8.097196 1.2644597 -6.271401 -4.445256 6.2701497 -6.2797985 1.4695834 -5.101901 2.0559053 -5.6466894 12.158068 6.7838817 1.8661498 1.8263448 -5.223762 5.4470034 0.5663701 -4.5658274 -3.3743238 -0.52012646 -1.7586807 -6.657772 8.371507 14.886655 7.1287823 5.008563 -0.43365988 -3.9799078 7.4030128 10.515501 3.5332026 1.6344922 -5.282489 5.2369413 -3.8251736 9.223854 2.331076 6.057392 5.162727 -4.7858524 -3.6029212 -14.182897 -3.9078233 4.981421 -7.33408 -12.910138 -6.1582294 -5.534156 5.6849866 -3.1638365 -1.6093047 7.042493 1.450172 0.6093737 -2.964341 -0.21926895 14.076828 -2.3191392 -5.603709 -5.387006 0.7232245 -7.071408 -5.501996 -3.4495697 10.042199 0.37291345 3.1359036 -5.543248 -0.00022314489 -3.7014594 7.1625786 5.2200646 0.7588119 4.8356924 4.295978 11.826679 -1.0604783 -17.700827 -5.8193674 0.35576922 -6.174771 -3.8618956 -0.57783085 1.7803583 2.3396957 -3.5695908 4.379255 3.2296507 5.5083466 -0.69226104 1.2932513 4.9732785 5.755549 -3.6060457 17.858343 9.657605 3.42256 -10.373068 3.1230004 5.11133 4.242624 -8.745502 -3.3343754 0.17202549 8.462324 -10.770659 -4.074062 -8.343592 7.7014146 -2.241291 4.100973 -3.7396379 15.693848 -6.0461817 3.3589199 -11.540844 -5.449652 0.47454366 3.0224445 5.39384	GDP-beta-L-fucose(2-) is a nucleotide-sugar oxoanion resulting from the removal of both of the hydrogens from the diphosphate group of GDP-beta-L-fucose. It is a conjugate base of a GDP-beta-L-fucose.
980	0.30777892 4.0463643 -0.19344048 -1.9431019 1.5570052 -5.724468 -3.6773353 2.3672295 -1.9148551 1.78625 4.8597918 -3.7122488 1.2223536 2.5162024 1.8274051 -0.67289346 -0.8498966 0.47488064 -4.032062 2.4032311 -3.261169 -3.1090355 0.07549085 -3.757997 -0.63689756 -0.8043854 -0.6145074 2.7228105 -1.6054693 -1.7037002 -1.7865361 -1.5341722 1.4241327 0.6852382 -0.39645714 2.739891 0.56354064 2.0030153 0.26122934 0.9397953 -1.7884574 -0.21433057 0.9285368 -0.7787219 -0.49198973 0.017245226 4.4695086 -1.8047082 -1.8769791 0.9558589 4.3775387 -0.04493162 1.3378832 2.0502663 -0.7290342 -0.8153968 -1.0793346 -2.2091424 -3.2874486 0.7197734 -0.19990212 0.11573273 -0.12212066 -0.9482304 0.39125758 1.5187676 1.1283104 0.89728343 -0.9230257 1.2321205 0.83773315 -0.72936666 1.0971373 1.7298529 -1.398078 -3.0079746 -1.8505311 2.8718634 4.823251 0.9353149 0.69311666 -3.9095488 -0.9767011 -0.7814768 0.34825993 -2.3857493 -0.018524114 -0.1671626 2.991382 0.552394 -0.082354434 -2.7749395 -0.33635134 0.9903247 -0.35646194 0.79706144 1.52904 -1.5298327 -3.5479927 0.052977175 -1.3987064 -0.603634 -2.5342066 -1.5397131 0.4152049 0.14617018 -0.23470941 -3.2847004 2.5255926 -0.29402938 -4.0142612 -2.0986993 -1.1222773 -0.26530224 2.335886 -1.9602911 -0.57060915 -0.72243744 0.335766 2.825159 1.6186501 -0.35692197 -3.3849256 -3.8576167 4.5459366 -2.0670154 1.9274474 3.6884615 -0.4392386 0.2661548 -0.0598574 -1.7304776 -3.1948462 0.5002098 1.1011485 2.4179213 0.10289171 -4.426979 2.1157215 1.2279208 1.3416939 -0.25405246 -0.37981182 2.6370115 6.083166 -2.2744322 0.13531062 3.2821164 -1.9915951 0.43082458 4.21704 -2.5411832 -4.5038333 -0.8143635 -0.052509896 0.94696045 2.0917614 0.13312063 -0.57321334 -1.7893193 -1.4102368 -0.11289834 -2.2776604 -0.47816253 2.402309 -1.4869533 5.367578 2.5630732 -3.0796523 -3.7926445 1.3498023 0.6750587 3.4208345 -2.3998015 3.1668215 -1.4515787 4.878184 0.7215231 -3.0660539 1.4225589 2.9272478 -0.34126145 -4.2457266 -1.411453 0.92386174 0.9028543 -3.8529267 1.1999555 -0.76254076 0.15822808 3.8129451 0.6862274 -0.74053967 -1.5588737 -5.694376 -0.53336954 2.3864121 -0.69671106 -1.2265962 -0.80683947 -1.6287074 -5.265916 2.061609 1.9081199 0.7432739 -0.5476819 0.8062546 -1.122559 3.3072739 2.9060533 -1.4517931 3.4484172 -0.2419905 1.648294 1.6643354 -0.75241137 -0.91968876 0.37238842 -0.7056501 -1.9026495 1.1154405 -3.61885 -3.2245045 -2.1136565 -2.185463 -0.45056072 5.957292 -2.6637216 0.62629133 -2.921159 0.6855704 5.1144314 1.5057006 -0.077931225 -0.5212076 0.310319 -3.1717775 1.4992434 1.4333023 -0.40386385 1.2337121 -2.6389954 -2.0113964 0.56724584 0.8007949 -1.4347231 2.8165543 0.09669887 -2.6778805 2.4823072 -0.17925224 4.4877224 2.8806937 -1.4250522 -3.6368208 -1.7592374 2.1962771 -3.257676 0.024068758 -4.0965004 0.67125607 -1.7844253 -1.3168907 2.0071454 -3.1885242 -1.4720238 -0.8222191 1.5661936 1.3090719 2.785982 1.5534959 0.41021752 2.065146 4.9157696 5.8702216 -2.1233222 3.8125908 1.8443668 1.6462739 -0.09512335 -4.1485953 -3.718199 -2.6105287 2.6686327 2.4852285 -1.7296925 2.0289462 -0.7238513 1.9457035 0.1948477 3.1201038 1.8606247 2.6449142 -1.9923964 2.9857104 -0.7874479 0.71051925 -1.1233747 1.619982 1.5872316	4-nitrophenol is a member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 4-nitrophenolate.
445749	1.8804533 7.0480194 1.1316953 -5.118185 4.0403934 0.70021224 -0.23981732 3.0677123 -0.92342055 3.2477329 4.019946 -3.9488966 -4.052711 2.774884 -0.82146907 -3.6525657 0.6498819 2.9495246 -9.987258 3.9074857 -6.335779 -4.6156898 -5.383261 -9.441569 -7.182089 3.9233246 -0.18398753 12.297255 -5.9817567 -2.2460637 -0.645594 0.6303443 -0.30670044 5.8383193 8.967137 2.3414981 -0.27469236 15.975222 -6.494811 -2.2421422 -5.4419494 -3.3285272 -1.9692736 -3.7495697 -8.806946 0.055440634 3.5198958 -1.5259908 0.045274924 6.8462534 6.981631 -2.6218438 3.558656 -1.2455156 2.9763248 -4.774776 -0.6565803 -1.8195466 -2.058175 -6.1876144 -1.6772133 -5.456067 4.258982 9.285522 3.6080356 0.86935407 1.2533165 -7.6202 4.250096 3.0213747 1.2484576 3.5607204 -3.4605792 6.046572 -2.981883 4.405807 -5.366416 9.330857 -0.22470339 0.50066066 -5.4231124 -3.5188606 -0.60554177 -3.8003745 -1.8602517 -1.4955387 2.9291174 5.8931336 18.206186 -2.1426897 -3.233274 1.2623665 3.4951572 -1.5948204 -3.6355975 -2.6829326 4.423561 -5.850813 6.638853 6.131775 6.6628447 5.0423055 -4.2141857 -5.554703 -5.992012 1.1685088 4.6702347 -3.5296962 2.5801742 14.269325 -11.242332 1.3875868 -9.33627 2.9669306 6.2433825 -0.9998081 -2.252588 -0.8195242 0.036886245 10.14693 9.261332 1.4588655 -12.807101 -0.028781757 2.5104105 -17.580944 15.147224 7.278057 -2.061573 8.769456 11.698236 -8.16238 -5.5275464 11.445729 9.088992 4.5631714 2.3290708 1.8462021 13.832338 4.571728 -6.741953 3.7975698 -0.73645514 3.2634819 11.071894 -13.01563 -3.8120399 15.117429 -10.331679 4.1607604 7.210698 4.6769047 -1.635029 -0.6640773 -6.464988 8.267721 8.979919 12.113379 13.40603 -2.9416382 -9.555978 -2.456717 -10.519673 -3.7055926 9.185614 -2.6216388 8.536874 4.2320194 -7.621827 7.3174877 10.454469 8.000299 3.5779557 -6.6304464 -2.3263383 -4.785093 14.850155 5.0464444 -5.6927967 -9.160896 -1.9028049 0.054224834 -5.22291 -2.522029 3.8202817 4.6678443 2.655214 1.819883 1.7330343 1.5580819 3.750448 9.937726 -0.53472507 1.7015297 -1.6317167 0.44586203 -0.8331637 3.2634096 -0.27634117 2.1789093 -11.261828 -1.4029622 4.377136 7.2694554 5.3022227 -2.0575984 -4.293647 0.84813094 -3.5407429 6.201646 -5.5653515 -6.0645065 -1.313676 -9.164316 -2.000401 3.0665667 -4.9013734 5.586918 6.4995956 1.980914 -0.61820006 3.3224056 -4.3445616 3.7859347 -12.5505905 -3.7717638 -2.777258 0.7912141 -0.0017083883 -0.22004528 0.4210003 3.4786637 -3.7119637 -2.9066865 -1.6702852 1.1774439 10.675962 0.8845025 -5.226473 0.66424906 7.353765 1.2832423 2.2794855 -5.273805 7.4428177 -0.6316189 2.602326 -2.3661816 -0.65611833 3.6878476 2.6117485 0.43199217 7.2179737 -1.2624367 -0.9417698 -0.61166334 1.9603739 -12.483988 -1.6469572 -2.1447484 1.1613877 -4.157908 0.80544585 -5.1098204 13.489251 -2.3772683 0.79920745 -1.3775083 -1.1319069 -5.663413 -3.3446915 0.3750043 7.152992 -5.1270847 11.268578 12.367185 -3.7308133 -13.872902 2.161635 1.6101943 1.4547219 -5.6802034 -6.367617 -6.177427 9.301865 -2.805774 2.6910293 -3.3262935 5.4243298 2.311714 -1.2752298 1.3167335 6.731044 -1.5897455 10.198183 -6.3680973 -2.525352 3.4150028 3.1347191 6.101843	Hexaethylene glycol monophosphate is a hydroxypolyether phosphate consisting of hexaethylene glycol carrying a single O-phospho group. It derives from a hexaethylene glycol.
134160276	-5.942422 18.079924 8.771631 -2.2990618 3.7722566 -47.027958 4.0363865 -0.4106746 27.535593 10.0764065 -1.7868075 -12.69257 -25.348404 18.139837 12.053044 -6.1490183 13.053892 -18.981583 -60.348522 26.613876 -15.398333 -36.126328 -26.107187 -13.491253 -22.897718 7.802547 3.4067888 16.267677 3.2475953 -14.568989 6.286636 -4.5114236 6.3017893 21.625872 43.40816 -0.4688167 -13.638646 27.801807 2.9593477 0.66269827 -26.960987 6.38711 -5.99686 1.8566 -8.82173 -1.2246925 -3.8178675 16.858187 -0.8980518 51.767063 16.717237 -7.228764 24.598406 1.777715 36.8857 0.004472047 -8.90643 22.104511 -9.009859 -5.4828095 7.569015 -18.568346 2.6015708 15.891106 -12.515402 -0.8288986 9.328512 10.13582 -1.5091698 -18.43067 0.5452656 10.607651 -25.274868 12.934601 -0.17946237 -15.709087 -40.74673 29.293833 -1.945358 7.891716 -25.02922 -16.14361 -11.639385 8.718562 13.556345 -5.3319936 21.521835 6.1820016 21.6013 -10.2294855 -3.633736 0.6820535 -1.1314434 5.8960137 -5.1157928 -13.067459 18.642956 6.8327904 3.887782 -6.404642 24.37884 -1.4903334 -31.64706 -0.68633074 21.336464 12.19925 -0.9403945 2.0788443 4.0147486 13.595165 -18.968807 16.648825 8.150679 -4.9781704 35.76236 -23.301125 -9.733742 12.314575 25.494026 20.05671 24.818228 9.886931 -29.306183 -8.223724 14.71799 -51.313755 40.49478 19.610647 -30.318596 19.915136 2.2626839 5.483087 -28.793581 40.377857 51.73077 11.5670805 13.162207 -7.5053687 37.270332 32.89 -22.165123 0.20183781 8.357526 10.0854435 53.140984 -19.14503 -20.568413 41.65665 -33.523052 6.2238107 22.891884 10.964444 -21.546583 9.708517 -3.6912215 15.813939 45.342102 25.436964 48.59299 -11.160717 -44.370674 3.4411147 -21.12273 -1.9642869 15.809367 -5.2706785 67.80942 20.142567 -25.666353 0.873442 20.865843 28.806017 17.548855 -6.1509304 -7.914176 0.60012543 31.118477 29.09679 -10.736773 -8.494081 -26.090853 5.7635384 -24.154255 -0.96485454 4.461853 -8.243162 7.03357 -18.870815 9.260959 -0.7168164 16.127779 15.859119 4.8334804 16.166136 2.0291777 16.66513 2.89223 3.627921 6.6745543 5.768569 0.9256792 -3.6633306 14.630091 33.705402 13.507433 -3.9058447 -8.103764 2.5699878 -2.4543335 19.245407 3.0977962 -7.5652366 -18.081152 -13.217475 -13.1818905 19.90112 -5.08981 0.87828714 10.990586 -15.0840025 -6.340889 -2.8705573 -0.37848157 22.550264 -13.861578 -23.677364 -25.039045 6.222309 10.918281 12.0723 0.05409329 6.9755735 6.0065227 2.7805514 -6.2853174 3.9421577 29.514576 -1.5542578 -33.496998 -14.415259 -8.130022 -4.180345 -0.6418604 -5.293466 21.806086 6.8057127 4.925199 -17.71569 -5.523708 -5.0112042 9.355439 7.1039534 -15.339502 15.194943 16.336397 19.627365 1.1764777 -38.107006 -16.160486 9.295817 -17.955912 -14.796674 5.5406446 -4.4294314 7.8724 -10.297926 17.199463 11.027525 24.460854 -4.8430057 0.37920934 0.083265595 3.2025733 1.2524588 36.78307 34.862972 -4.795282 -17.783684 17.734009 14.5460205 0.78429013 -10.049308 4.0373497 0.15377742 25.198671 -20.718521 -14.141884 -10.498757 30.098175 8.745708 11.011496 -13.087012 41.867928 -4.1989455 11.570779 -35.74615 -4.9878836 -9.830893 18.88689 9.768485	Beta-D-Galp-(1->2)-alpha-D-Galp-(1->3)-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->3)-[alpha-L-Rhap-(1->4)]-beta-D-GalpNAcO[CH2]5NH2 is a branched hexasaccharide derivative consisting of a linear pentasaccharide unit of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose, beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2), (1->3), (1->4) and (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a glycoside and a hexasaccharide derivative.
16759358	5.2534976 10.781751 4.5162416 -12.639839 1.0251306 -7.98363 -8.559249 5.892655 -13.827812 9.064332 17.327972 -12.720978 4.7782745 -2.3332255 -0.7957529 -6.378717 2.5716605 11.561963 -18.659723 0.67879397 -5.801629 -3.0787694 2.0791283 -20.612095 -6.3864317 11.461429 1.246487 18.497503 -10.166815 -9.682792 1.9582274 -9.635533 -5.6376467 8.638011 18.477911 11.692254 -5.8585825 22.838644 -2.56927 10.591731 -1.032097 -18.135227 -3.1505694 -5.1000614 -16.929996 1.9541305 -2.5466046 5.306285 -3.1952326 11.307494 14.305443 8.72792 11.955023 9.301134 6.5938244 -12.978065 0.59216 -0.70209336 0.23039019 -7.2014155 -2.2624314 -18.989248 0.6311698 23.606367 9.410897 1.885826 1.2709061 -2.9706 8.446508 -9.746392 2.4509366 -3.4637642 -7.6086426 8.149934 -3.6710994 4.3337173 -3.5633566 14.512645 5.3477592 3.5487556 -10.63189 -0.44522828 2.8267045 15.526607 4.113205 -0.6560118 3.3231814 3.8815649 23.31069 -13.73556 4.809632 8.507334 12.587742 -4.4444036 -1.4227585 -2.2603636 1.5401728 0.31964582 8.521611 11.466414 9.584996 6.1847897 -9.423117 -2.1040683 -16.260805 10.158342 2.456657 2.1134624 7.2791066 16.426096 -9.219574 6.694996 -17.924765 -5.8660793 0.9485797 1.7293531 -9.861718 10.141185 11.923923 16.952494 24.006868 4.2307787 -4.1702423 -0.37974304 12.251712 -32.155945 16.045511 22.81155 -2.3679361 16.212784 20.415049 -14.339209 -7.924491 8.282613 14.744206 -5.5668373 6.9976773 3.5917459 23.124668 4.1054425 -10.900127 1.4919522 3.0727315 7.5802627 19.087214 -28.264818 -8.307464 20.681747 -15.593637 0.9597317 2.8276525 -0.47305644 -14.304731 4.613908 -8.098735 5.8947444 6.1894755 18.61913 27.817179 -3.9437087 -19.104475 6.0777035 -7.6152086 -11.925688 16.413498 2.5914483 8.278819 17.662167 -8.296624 13.816706 6.321981 14.875225 -2.5503643 3.2424865 -3.3373158 1.0751586 24.46211 7.4375215 -19.286503 -18.058077 0.80473125 3.9151926 -8.252681 1.5060652 13.159613 6.886349 -4.2815185 -0.10179739 9.646547 14.308517 3.1550488 22.718727 -2.3425443 -1.4676892 2.0000794 5.497651 6.04545 10.855472 10.179379 4.8329945 -7.643139 0.8296167 5.571589 3.7052953 6.2780113 -11.790155 0.7659718 -4.053926 1.1121305 -0.4990176 -9.498238 0.36974844 11.2879305 -17.892666 2.0968776 -3.6121454 -5.6015134 -7.148282 15.002225 -7.4131007 -6.869908 15.023608 -10.583748 8.652035 -32.8193 6.9015937 -12.288931 -1.3766712 -10.445827 11.447843 5.7522373 4.014954 -6.5356493 -10.370707 3.733444 1.2949644 21.448622 -1.5596999 -12.323497 -3.6118743 -2.4611378 -4.0521035 5.866922 -4.959552 3.8229113 7.9531074 1.1817611 -2.3935838 -7.4525633 19.394354 12.975935 -0.08914538 -1.7090753 2.0402098 6.1468706 -8.280178 14.0195 -11.489041 -14.060921 -8.353361 5.755498 -9.633018 -2.729101 -8.171622 10.126724 0.9062799 5.6895447 -9.859701 14.812869 -5.8705015 -9.599415 -6.0861664 0.98181564 3.8058343 0.52444404 24.388498 -5.3753543 -4.9596 15.112804 -7.9433184 -10.583691 3.5218759 -7.3109145 -1.2892087 15.992062 11.773458 3.4561403 -7.0615387 12.127602 12.114421 11.318514 4.3923974 11.646232 -1.5827748 9.492452 -9.624027 7.3710475 0.41148663 3.9947758 7.2914414	1-palmityl-2-arachidonoyl-sn-glycerol is a 1-alkyl-2-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and arachidonoyl respectively. It contains a palmityl group. It derives from an arachidonic acid.
5283646	7.1708875 5.4444094 -2.1226723 -4.7782316 -5.6299973 -6.5848393 -6.371322 -0.75831926 -0.8628379 8.952136 6.734156 -10.993439 -1.3691418 12.199839 2.3263671 1.0929464 7.856514 -4.289772 -8.31097 6.295708 -10.472017 -8.987372 -9.5596 -3.593346 -11.682466 4.0159483 2.0178812 18.585693 -1.5754118 -7.278144 2.146319 1.1886805 -4.2045994 8.539072 14.128465 0.35408506 -2.8509111 3.4310458 -7.6124907 2.3919272 -5.012457 -0.12551978 11.917984 -0.35941476 -4.8433075 -4.4754095 4.091257 -0.5306993 -1.322586 7.2038307 7.0687304 -4.1499405 5.48901 -0.26863307 3.1208363 5.6053176 3.096841 6.7539263 -0.8168577 -2.5126243 5.1375303 -11.1475115 -1.2438098 14.860594 -3.9825056 -2.871455 3.8017986 4.9150395 2.1565313 -4.8809414 -6.306931 5.5245056 -8.421794 -1.9532297 3.2217207 -5.4742074 -3.6937673 11.787897 4.202114 5.6412234 -4.1005735 0.57676005 -1.0517284 9.779188 4.123656 -8.379324 5.562659 -5.743255 16.585703 -5.406413 3.159254 -2.6511483 -3.246065 1.7193964 -2.7216852 7.6073956 -2.2989829 3.7618802 -6.129609 -1.1336657 0.9673385 -8.085089 -7.8780503 0.93755746 6.0826054 4.2445607 -10.030549 -5.9569383 -5.613486 9.051138 -9.401678 0.68571913 1.3315365 0.3265744 5.489933 -6.2063313 -0.56021225 0.83485675 7.3823104 9.803644 5.0181007 4.272183 -4.412729 0.22275457 7.0957875 -12.2684555 11.699189 6.289162 -5.6819897 5.567711 7.5464764 0.5787763 -10.80218 1.4523565 7.191223 1.2882212 3.630421 4.2601237 9.853504 5.2562375 -8.166287 0.92771757 0.39761218 5.7935767 1.4581165 -7.379325 -6.3070664 4.9975896 -5.7384877 0.22558077 -5.14168 -3.6955752 -9.161228 5.2179704 5.833051 -4.7739635 4.508581 6.006556 7.421261 -3.590262 -6.771924 1.9077698 -5.6060686 -6.6386185 -11.702483 -1.525725 8.299755 2.843436 -4.305472 -3.2538054 -2.5150723 6.381259 -0.36627677 2.7674253 -3.7778082 -4.9144382 -0.013328902 10.778074 -5.424501 -2.5564008 -1.4980247 6.212433 -5.517147 0.3198746 7.168226 0.9798827 -2.5514832 0.64432496 3.703733 6.6444626 7.642414 8.264762 4.11636 -8.957595 3.039349 1.6306626 6.380361 1.2490327 3.2144804 4.481875 4.833667 2.2288451 7.372945 8.621156 3.7772655 4.171095 4.2646127 -1.5220125 2.9711947 5.233209 2.1787674 -3.4866242 -7.6565757 -5.231976 0.43005618 4.285001 0.6807524 -2.4321976 -0.5846367 -0.36568516 4.9577785 -7.307169 -3.912207 -0.34665644 -2.016002 -8.2303915 -5.326536 1.7608048 -1.9308012 8.989089 0.41750064 -0.5608854 3.8863397 -2.3659604 6.151024 2.9939232 4.9210367 0.77699673 0.36271 -8.733092 -8.413185 -0.10708645 -1.8947273 1.4074401 -4.698962 1.2627283 -2.5920734 3.7293246 -4.625259 -6.0989323 3.927535 1.5486813 -1.3873525 3.483248 -0.3504702 7.8869653 5.309088 -3.859658 0.15959862 3.2747936 -6.0039387 2.3591526 -6.441699 1.2338381 -3.7701628 -1.5717378 4.0901146 -1.6752819 6.5734468 -0.9947433 -1.2734143 -4.386202 -4.943917 6.7400713 9.255768 -1.9633937 0.32095283 -0.26890332 -1.0580649 -7.9775615 -10.930307 -1.5264428 0.08319332 1.9103444 2.7576435 -7.4544845 -13.066927 -0.9990159 9.927835 3.800535 4.9195237 0.5800341 13.408425 -1.9506931 -5.725929 -14.901608 -0.31723243 -2.9886615 1.0588561 6.060732	Fungisterol is an ergostanoid that is 5alpha-ergost-7-ene substituted by a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a 3beta-hydroxy steroid and an ergostanoid.
259793	0.93228805 2.2423425 0.4927292 -2.2717917 -0.61736184 -2.836203 -0.9352634 2.4662569 -2.8575687 2.1971364 1.8661896 -4.0792356 0.9979087 -2.1727154 -1.1197377 -2.4292107 0.34729162 1.405497 -4.299943 0.393074 -2.1666343 -3.2061753 0.03490065 -5.7903566 -1.084111 2.4896922 1.1162721 3.300498 -2.6986122 -3.8167229 -0.8499898 -2.4050407 0.2765462 3.5076616 2.0334728 3.1503236 -1.5481582 5.398601 0.28057605 5.1909313 -1.8907843 -1.6831683 0.37986776 -0.92131567 -4.6277623 0.7657684 -0.71334785 1.307641 -0.94781923 2.476501 3.5274465 1.6424074 1.8129416 3.124235 2.22626 -1.3498652 0.93621886 -1.141062 0.5717605 -1.1740592 -0.32399732 -4.560583 0.8886513 4.7061834 0.26444307 1.2223091 0.6835462 -0.36609808 1.6490111 0.11947338 1.1486101 0.87117565 -3.3485928 1.3389704 -1.0004976 -1.1524789 -1.5033474 1.2307882 0.61321783 1.0740682 -2.9231827 -2.3483255 -0.15231353 3.2964356 1.674234 -1.2884796 0.28628433 1.6154524 3.6252716 -1.6780308 0.88796824 2.6538253 1.938452 1.3701491 -0.06592869 0.1942945 1.57813 -1.2590716 0.62540483 1.2400583 2.1549025 0.88079745 -2.7705204 -1.2030591 -3.2061813 1.4312061 -0.48804957 0.29262578 0.7352481 3.9992445 -0.99121535 1.1542295 -3.9452858 -0.8950988 0.3818842 -0.2152207 0.85525095 2.8562474 2.1823623 3.6612635 3.089607 0.94397897 -2.4465377 -1.1703541 0.5846996 -4.351591 3.8325322 4.508078 0.24071029 2.52716 4.665172 -1.6025223 -3.4999804 2.3180668 3.4990442 -0.1509525 1.3504736 1.1311016 7.1763163 0.602146 -2.2350304 0.44488367 -0.9023425 3.00991 5.1561594 -6.9107137 -2.4957716 3.8637235 -2.1785524 1.5804614 0.6552984 -0.3757043 -3.7918437 0.8802805 -0.90920305 1.3397013 4.4092283 3.8406458 5.9609976 -0.7391418 -5.8908844 1.3301607 -1.8667983 -3.2704246 2.3676019 -1.4119822 4.3582916 4.207324 -3.3174202 2.3413973 1.4111013 3.8324451 0.641573 0.89967984 -0.7937058 -0.10899292 6.1803703 3.6654215 -4.464091 -5.64591 1.8337371 -0.548239 -3.5079863 1.121049 3.1795087 1.6366574 -2.664313 0.593185 1.5686725 2.7641883 2.0117395 5.2108665 0.52211076 -0.67264014 -0.9479768 0.7418164 2.001898 2.8309696 1.8580141 0.030148901 -3.9948807 -0.7941598 1.0776529 2.7546086 -0.5968045 -2.7936807 1.5979533 0.5201065 1.3765094 1.8291384 -0.80708224 0.35670295 2.526104 -3.2261524 2.6587474 -0.6398536 -3.972609 -1.8959869 4.199442 -1.1718235 -1.2858163 3.497349 -3.3710248 2.8124864 -7.580915 1.3785307 -1.7340393 1.5881467 -2.8656735 2.3774793 0.5943255 1.5238612 -3.197558 -2.4384217 0.6035503 0.8568818 4.128478 -0.60127234 -2.3878124 -0.2928117 -0.17881428 -0.17063574 0.8237659 -0.29417914 0.9536153 -1.458027 0.9041402 -0.5539918 -2.5006456 1.81331 3.6096349 0.09447713 -1.4414562 1.2306292 0.11368515 -0.9414957 3.0795486 -2.3462026 -1.9013845 -2.4363897 0.7121433 -3.9289465 -0.9631592 -2.2937639 1.2067196 0.5716867 1.1576682 -2.4373667 3.0108674 -1.9958655 -2.1585946 -0.6168282 1.8607335 2.2943437 0.7646473 2.6037414 -2.2483735 -1.6345545 1.2502449 -1.4278042 -2.8520892 0.37541184 0.1897269 -1.4463816 2.720507 0.8054214 1.236805 -0.17910899 2.276192 1.8051939 5.08996 0.32753098 2.561885 -0.71462435 0.9225784 -3.4827628 2.2331955 -0.27602094 2.9619586 2.7681708	2-oxononanoic acid is a nine-carbon straight-chain 2-oxo monocarboxylic acid. It derives from a nonanoic acid. It is a conjugate acid of a 2-oxononanoate.
6433107	0.1218873 5.2927647 -5.000879 -3.0310845 3.7456777 -4.7168245 -8.54037 3.0831423 -3.186358 0.90800023 3.7109942 -6.2348995 -0.85333997 9.384525 -0.13830313 -3.5665836 7.250944 -0.943577 -10.724367 6.658066 -8.535917 -5.5318456 0.47685596 -7.4383245 -1.0517826 0.0050826967 3.2553296 4.0974727 1.1995153 -1.9330127 -0.7589839 0.5976637 4.5173035 7.174044 -1.3523622 4.96598 7.7541933 4.10194 -1.1629759 -1.0107723 -4.4079084 0.78691465 2.2503295 -7.650836 -3.7325454 -3.1669168 5.1845074 -5.5924025 1.268094 3.9840305 5.180788 4.3323755 4.6275816 6.1124306 -3.5221848 1.9149417 0.8058364 -7.037755 -3.9626913 -3.1624813 2.8294394 -0.1371465 -0.035226382 1.5246148 -0.08040039 1.8278823 2.0718122 1.1392608 1.2544695 4.674768 0.47798923 1.7423832 -1.6986578 -0.7485588 -3.846022 -2.5562854 1.350494 5.9921165 11.909668 5.25579 4.450988 -4.616856 -1.2290858 0.27596045 2.1557095 -3.3203864 0.036631197 1.1971483 11.25871 -2.9091802 -6.508342 -6.4608345 0.6845512 -1.1963785 0.85529065 2.9674907 3.715273 -1.8472109 -6.1965985 4.1832223 2.7055254 -6.839098 -5.863674 -3.6266792 0.03554523 4.5491223 2.0279052 0.010469332 -0.38086265 3.2420146 -5.317397 0.4841719 -2.2732282 -3.1441617 1.4786378 -7.309642 1.836709 3.5441036 -0.16804464 7.013106 7.144943 -5.9299865 -6.817961 -1.4645181 5.5759983 -4.9270215 9.036766 5.511465 -1.0378928 3.4649417 10.116028 -1.2274221 -11.502321 5.106669 12.341046 4.9901776 -1.4159629 -4.4640727 5.1817837 6.400286 -2.613661 0.5137456 -0.47039372 5.2143555 7.6251764 -13.116353 -5.2007036 3.0919333 -8.153751 3.1718028 5.3186393 -5.477077 -9.488447 3.9246619 -3.8905127 -2.5317016 10.148958 4.9063797 0.8654628 -6.9010983 -3.345925 -2.052176 -3.6728778 -3.699282 3.8429809 -5.4587774 10.29406 0.0006348714 -3.0458598 -1.1355612 -1.4025825 -1.561156 12.386317 -1.9168184 6.151192 -5.1677284 6.765794 -0.42509148 -3.935478 1.4983476 11.0961075 0.85509694 -3.6920297 -2.6962864 9.421668 0.7471033 -8.825065 3.4825296 2.4387765 3.0581021 10.31768 -0.22327457 -1.6307309 -4.536289 -3.0489945 -4.436062 1.961986 -1.0959605 -1.5420444 1.2717357 1.5962639 -5.4570756 0.3133654 1.418243 -4.2787123 2.130412 -2.5999255 -1.7202048 6.9459944 3.5398943 -4.9212584 10.14675 4.7895484 2.2563193 10.1155 1.2698923 -6.3297496 1.2430074 -5.449926 -2.3779156 3.6320581 -5.58801 -9.935532 -0.27210063 -8.033229 0.03483795 6.186042 -2.0789943 3.7281919 -3.8712082 3.1653323 11.274869 1.7247645 -6.2892027 -1.3899744 4.187826 -0.02457958 3.8437655 2.672298 0.6266508 2.6502361 -4.0815454 -5.1330123 6.7737126 1.1932621 -3.4162965 7.071526 3.3669496 -6.2791204 0.80234766 3.2388484 6.615342 6.0839214 -1.5712807 -8.453433 -1.5182118 6.9058013 -6.045992 5.0067544 -8.99563 -2.6347036 -3.5872974 -3.2278104 5.1032467 -8.724135 -1.348813 0.99847114 -0.6251684 0.7255859 1.374894 5.2589154 0.7022395 4.8588667 8.207491 11.946662 -5.29259 0.9738509 4.253742 0.31474638 -0.66777164 -9.2278805 -2.6177776 -4.669113 6.720549 4.185835 -2.0994031 2.0057597 -3.0462756 2.9612596 -2.130212 4.4598002 0.38733363 9.2136135 -2.407522 2.1920643 -9.6689625 3.5388105 5.1179 1.614253 6.665223	Robenacoxib is an aromatic amino acid that is 2-amino-5-ethylphenylacetic acid in which one of the amino hydrogens is replaced by a 2,3,5,6-tetrafluorophenyl group. A selective cyclooxygenase 2 inhibitor that is used in veterinary medicine for the relief of pain and inflammation in cats and dogs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a cyclooxygenase 2 inhibitor. It is an aromatic amino acid, a monocarboxylic acid, an organofluorine compound, a secondary amino compound and a member of phenylacetic acids.
65386	5.312008 13.30642 -1.0356672 -0.72554076 3.0923266 -15.679968 1.223177 9.728976 8.040823 5.1632547 6.7713265 -7.794666 -3.2737272 10.710719 2.4182596 -2.3961124 5.6285295 0.4757346 -20.346039 11.824274 -7.8734884 -11.01147 -12.996138 -3.17987 -8.747943 1.0131898 -2.3404977 8.507425 -1.7546996 -5.721788 0.031937152 2.6235158 3.5013843 5.854224 12.0065365 1.9131621 2.5765545 6.963717 -1.1184549 -5.337836 -7.099208 5.0047555 -3.048079 -4.9207344 -8.149215 2.096169 5.350363 -0.95037603 -0.09024198 2.8007076 11.221568 -3.3407092 5.69866 6.590517 8.567768 -2.7517827 -2.6267238 -1.8396821 -8.424824 -6.898771 3.9076765 -4.393829 5.7094946 9.6300955 -4.3825183 0.59601396 1.4172481 1.5702547 3.9413478 1.7691584 2.4983544 3.4187953 -14.0198345 4.880711 0.23559636 -0.13446194 -11.113494 8.465082 4.3002048 3.6303065 -3.4482 -6.256887 -0.47651452 1.6271911 -2.4014566 -1.6193057 11.081931 3.0435584 9.154853 -5.676734 -3.232377 -2.1439495 2.938016 -0.11608961 -5.986103 1.7994105 10.220398 -2.980019 4.254798 -0.92911583 7.8330884 2.6856742 -11.722904 -2.6878428 1.7169467 -1.4197325 2.8089464 -1.3065618 3.7612782 9.96036 -8.986189 -2.3284395 -1.7400985 0.30354127 12.299321 -3.0802608 -1.1782972 -0.8227062 8.793235 4.7352567 9.662949 -0.6167379 -18.91273 1.0738546 6.7082663 -10.866955 15.192278 8.506465 -4.0546827 9.976034 5.3769884 4.0199685 -13.939564 11.382325 19.711254 1.3381598 11.068672 0.6118325 12.346429 10.537856 0.6803782 -1.879614 -1.2362103 6.403358 16.459711 -8.492158 -3.5893295 17.32499 -12.266333 3.224582 11.39115 1.8727493 -17.941399 -0.9268535 -3.3840735 6.3223057 14.988481 12.106129 9.21709 -5.71984 -6.4993734 -1.0568076 -17.455349 -1.9372857 2.8660095 -8.906076 21.040024 4.55833 -7.554873 -3.8570323 6.695398 5.379975 10.785134 -5.2830744 -1.3974624 -2.8812392 14.433761 4.4145355 4.986733 4.7511225 -3.6988835 -0.14641088 -3.4378235 -2.180029 7.4222326 -0.9397837 2.8052948 -2.8822496 1.382099 -3.9165535 8.028579 5.378302 3.2488937 -1.9320086 -4.695498 6.4518313 2.0365682 -4.5650377 -5.264505 -0.009774625 -4.984438 -7.5461774 8.318296 8.3270445 6.062849 3.03291 -0.68628067 -3.146362 6.1918364 8.808186 3.4565897 3.4287815 -2.8097684 6.252318 -1.7192887 4.916112 -0.35547164 6.5830603 5.97046 -2.6494613 -4.340433 -9.340237 -3.6353803 5.855275 -6.413502 -9.264948 -4.129374 -2.0963545 2.3363888 -3.6164317 1.7097303 7.1613035 -0.1879578 1.5073721 -4.018147 -0.8160696 9.055161 -2.9157813 -3.8656578 -4.665263 1.7775893 -3.8701718 -3.8488529 -1.8930415 8.224661 -1.9962604 -0.4530408 -3.8710027 0.3531155 -1.8510034 4.032568 5.1615005 3.1236176 1.6573637 0.2949144 6.964946 -0.78658205 -14.223271 -1.8472389 0.12257242 -4.291215 -3.3265057 -0.93017757 0.439933 3.3741255 -4.0394087 4.2133985 0.52015066 1.4462038 -1.257206 2.0273411 5.4915905 6.1796618 -7.094023 14.03877 5.753766 0.9130377 -11.205906 -1.0501502 2.8523955 4.6983223 -7.3581185 -6.70929 0.19284245 4.263438 -11.286095 0.91920024 -4.0950212 3.5565567 -3.2046018 2.0870228 -8.339681 9.929144 -5.1914635 0.9892606 -8.460509 -4.663047 4.0056963 3.977757 5.3596177	5-iododeoxycytidine triphosphate is a 2'-deoxycytidine phosphate that is 2'-deoxycytidine-5'-triphosphate in which the hydrogen at position 5 on the cytosine ring is replaced by iodine. It is a 2'-deoxycytidine phosphate and an organoiodine compound. It derives from a dCTP.
23252084	14.530619 20.85278 -5.281339 3.2516878 -6.7683544 -29.928677 -26.910128 2.4390123 14.548358 23.114492 3.686166 -1.4684206 -12.835104 33.730923 11.651045 -0.9917804 24.367836 -4.0392795 -45.959763 20.47442 -14.983768 -36.755802 -36.81927 -1.1832273 -30.113884 10.168736 -2.5235546 24.978878 4.3813267 -15.953378 9.601347 -7.2118053 7.335672 22.417273 47.417316 -10.376756 -0.45635006 20.067375 -8.423566 -13.091398 -21.209024 13.823969 23.782215 1.1733943 -3.5081098 -19.603807 4.5215607 -5.382164 -3.940945 25.774939 20.87966 -19.927845 27.537584 -5.70083 22.193409 9.991856 -9.673881 14.628168 -9.88398 1.1372811 23.986406 -18.111172 -11.728759 38.849728 -9.915716 -7.530405 8.4916725 21.14482 8.376147 -25.497864 -5.620175 12.861248 -15.790887 5.9206867 14.03226 -4.9873285 -17.180475 25.210085 1.5308292 13.053755 -26.01338 -4.494798 9.439924 16.441654 4.7476473 -18.169815 18.326977 -15.045297 24.6639 -11.602499 2.250928 3.2785287 -1.3678879 3.8807547 -15.381877 -0.63082194 1.7447441 -3.3306315 -3.8723476 -17.377617 12.407993 -14.691537 -28.347013 -3.6544785 30.35686 18.565311 -0.62602454 -15.019049 -9.3138075 6.401454 -7.659216 4.913217 12.658586 -2.462881 32.29759 -21.167568 -10.456464 3.7993288 34.972248 12.558048 11.456072 5.5977187 -17.363104 -7.174565 28.253384 -49.377773 41.237694 8.410184 -25.364824 21.821045 1.5776496 14.736734 -31.23607 28.078287 47.532593 5.011517 12.906541 7.376726 13.127532 28.088097 4.0759954 -6.22716 6.758533 12.950016 17.471634 -4.3688154 -14.993948 28.98793 -31.078886 0.8535714 6.8249073 -0.7025255 -21.43738 5.9013314 5.6038895 -1.3441329 26.674551 20.046183 22.144342 -13.272364 -35.40193 1.1423342 -17.444317 -8.242494 -4.5332127 -4.5822415 43.094883 23.111748 -28.0263 -10.291713 2.983257 16.140587 7.8673677 -0.30217472 -8.752576 -0.12233834 7.8820877 19.64394 2.6557262 14.812541 -17.097567 12.064062 -23.974361 -3.153207 11.986026 -8.864949 -6.5912704 -14.204275 7.945076 -0.9109966 21.674301 6.5934906 -2.7661982 4.221002 5.914317 10.406671 12.291399 -2.5763583 11.59013 14.106859 11.964991 -3.2366114 10.27159 30.640337 18.286316 0.80541086 5.616958 -15.282524 3.6864898 11.0475025 7.8141575 -7.886077 -16.13037 -21.045034 -8.892353 13.088654 8.18999 -8.352373 2.756042 -18.754217 4.965989 -19.979393 -3.5706697 6.7722216 -10.452146 -19.871927 -26.736238 -7.8797545 6.1849813 10.259876 4.019261 -2.5133338 22.878046 5.594068 2.2375865 6.610582 22.45346 2.523386 -21.70093 -24.884811 -11.981995 -18.36368 -20.697647 2.1112313 5.6301455 -1.9237021 6.385886 -7.883442 -16.995531 -26.250202 20.372913 10.928215 -4.701849 11.662991 19.78157 23.36027 18.03278 -26.807507 -16.773523 0.88222826 -29.042025 4.7447186 -9.307212 -3.0564427 -15.582842 -17.007786 9.093632 -10.591349 20.980225 8.65734 -4.2301908 -1.9052296 -0.9450945 0.3323003 34.06475 9.165706 8.376561 -1.7170553 -5.794529 3.3994374 -17.43778 -9.332566 -0.999782 14.65948 5.8922415 -23.297438 -38.31933 -13.515689 19.965483 8.861 1.3310112 -8.615225 43.690716 -1.3634601 -1.077531 -36.440758 8.362842 -13.607572 -1.9033843 14.848418	Ciguatoxin CTX4B is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused tetrahydrofuran substituted by a (1E)-buta-1,3-dien-1-yl side chain. It is isolated from Gambierdiscus toxicus. It has a role as a metabolite.
71464622	-0.80983 3.948154 -1.6241994 -8.874552 -1.5223678 -10.342813 -1.08954 3.1158364 -4.212452 0.5442551 3.2830727 -10.482446 -0.4835706 -2.173053 -3.3161948 -4.5743604 -2.0741537 -3.8643627 -9.655045 3.6479902 -8.702427 -5.9271946 -2.71615 -6.246385 -4.0239916 0.24451399 4.4280953 5.6127324 -4.1103425 -7.5345864 1.9694877 -5.170881 -2.2599576 6.936722 5.101716 3.949215 -2.6218553 3.3980753 -1.0924525 8.99845 -2.059731 -0.46836853 -3.0731506 -1.9619188 -12.015019 -1.6632872 -0.16197228 3.2287703 -1.4650589 7.5491815 5.973891 2.8242269 0.3517243 4.3575177 3.8698983 -0.32885128 5.376319 0.9452279 -1.7126981 -4.990495 -0.6367239 -6.280289 8.527462 6.400884 -7.2107534 5.124471 7.881102 5.548341 -0.86638236 0.6283194 0.63859457 7.493976 -10.097979 -1.25151 -4.689605 -1.0261673 -4.995134 -0.09747119 2.4508398 9.425447 -8.171602 -2.1068537 -5.0072465 7.4569783 6.5406976 -5.393082 -0.26385444 4.031499 7.12346 0.0305707 -3.3202999 0.42110473 -2.4150088 4.072199 -2.0094433 4.1769714 0.31129774 0.61490154 -5.5276346 3.266549 3.3548648 1.1540027 -3.4956791 -3.643641 0.2328356 -4.2572937 -3.6290245 1.2409285 -2.7098732 4.994719 -5.644802 -6.040805 -7.446787 1.7865193 0.81063986 -1.5233067 3.582408 6.1995997 2.1770418 6.5716515 2.3823266 0.22772539 -4.575192 0.8610407 2.0195496 -7.660956 11.07358 11.332165 -0.62019527 0.707449 13.068998 -0.44570854 -7.403405 7.5156417 4.969113 -3.4481208 -3.5644128 0.53826106 13.089704 -0.29187933 -2.7101073 -4.0247827 -0.9033544 5.3923583 8.907102 -11.515109 -2.6508079 5.188333 -6.803631 -1.2798755 0.7568188 -1.9660232 -6.828573 4.863469 0.13206849 -1.9470149 5.2563233 4.782837 6.6630855 -4.0004587 -8.137898 0.5166918 -2.7556057 -8.177401 1.3552079 -6.6955624 11.423313 4.006231 -4.1553674 -1.0753449 -4.386605 7.856045 2.498511 2.4228687 -1.6811825 -4.9849586 11.340242 10.573228 -11.744533 -15.223335 6.266176 -2.0267375 -4.872916 3.2046406 6.3540277 3.636669 -4.1003604 2.7224858 5.2009773 8.582152 8.398786 8.422845 2.8832142 -6.07932 -1.9360425 0.09836948 4.2803392 4.146478 2.6134977 -0.9234417 -4.7129445 -3.2596452 1.1058153 5.921478 -1.5209734 -2.1785424 6.4721794 2.5956085 5.972569 4.1333575 2.6948667 -1.5210288 -0.7239053 -1.1939249 1.4049369 3.7636924 -6.1316133 -0.320271 3.7609582 1.0753489 -0.61637676 2.5224903 -4.9599957 3.2552853 -11.333416 1.7349302 -3.781748 2.6102557 -8.500338 6.971764 1.3194289 3.978978 -8.630596 -3.851252 5.2985687 2.7248359 5.5628066 -1.1544956 -1.649086 -0.7871646 1.3909668 4.4074283 1.1717327 -1.5039697 3.2567415 -3.3422318 -1.5918263 -0.5451622 -5.053411 1.2320887 7.7696433 3.2277803 -2.6025796 4.7263794 -3.6070843 0.9194356 7.0311174 -2.138108 2.6081247 0.92274487 2.4801257 -5.9592943 -1.7090055 0.28753942 3.3273435 3.0324988 4.1717553 4.5094643 6.459404 -3.2357075 -1.8479974 -2.1967313 1.321406 4.570159 7.166315 -2.1224906 0.37154317 2.122082 -2.334001 -2.8523269 -7.6074576 1.280069 -0.67886484 3.8036127 7.9773083 -0.14366838 -0.030851524 2.024842 3.4124339 -2.2925346 11.449694 -0.7982046 5.4082894 -6.8201213 -3.7869575 -8.684019 0.42949408 1.1590557 3.1768284 3.8459592	Leu-Leu-Asn is a tripeptide composed of two L-leucine units joined to L-asparagine by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-asparagine.
10319100	-2.4870355 5.521632 -3.7170653 -2.581194 -2.210886 -6.5174108 -8.477623 -1.1670105 -0.33854544 1.7811838 10.492822 -10.026286 0.89649534 19.146915 8.355889 -1.2710046 8.3048935 0.30858186 -16.038155 8.81291 -1.6575911 -4.8533096 2.9486449 -5.526322 -1.0502505 -0.57750976 -2.967855 13.307535 -1.5701228 -4.084882 2.797028 -0.42150265 5.3629413 7.6043353 2.7789016 5.138269 0.43864724 3.188033 1.2325872 -4.513461 0.14888895 5.1402807 -1.1456941 -11.004574 3.9653833 -7.180545 10.464165 -7.9052505 4.1680665 6.60723 7.143703 -4.7498097 4.3910604 4.972258 -0.44353902 3.151017 -5.3716373 -5.904285 -6.391603 -2.154591 -4.0403175 -1.9418658 -4.0698524 5.5123544 -1.8106205 -4.207257 0.052731715 4.42848 -1.5213792 4.5041847 2.2859826 0.39695182 -2.947749 -1.0410495 -1.9684827 -3.435578 -10.016226 13.722658 11.591135 12.463239 -0.6601476 -4.925687 0.38057464 1.8362421 0.737536 -2.2783113 -2.6036415 -7.948517 12.865723 -5.381431 -4.758416 -5.2848 0.47813833 -0.29617923 3.6523738 5.957007 1.6422638 2.6157277 -2.563674 -0.71516204 -0.3767358 -13.828902 -8.480972 -2.7632387 5.550907 3.3697054 0.2917169 -9.846768 1.9697734 1.1453995 -4.4612637 -2.160364 -5.196866 -3.3157704 10.1276655 -4.805351 3.6353545 -0.44745657 2.5336547 6.136968 5.753732 1.150496 -4.133168 -1.5996263 10.547303 -11.493147 9.514395 4.3638844 -6.514572 4.4898796 4.739994 1.9964746 -12.694106 1.5213313 12.414341 6.266741 -0.57574075 -1.6086948 4.816022 12.513702 -6.3820844 -2.8502212 -6.358387 3.6386278 10.134515 -8.293481 -4.146516 1.8510188 -8.500241 4.1784706 8.562624 -3.890321 -20.28948 4.8179607 -3.6405642 2.7317355 7.36568 0.8987831 0.17121895 -11.233586 -6.3160424 0.4455344 -3.9724905 -2.3964596 9.682023 -6.172453 12.0247755 9.152325 -3.492145 -3.9749656 0.46412182 1.5882022 6.3186646 -2.032906 3.1213117 -3.0397372 4.1306643 4.3730407 -4.5403447 2.6203582 6.7487726 -0.33258945 -7.1041384 -4.630987 4.5495934 -4.4574995 -9.731832 5.7755036 0.22239292 3.2379587 3.2049108 -0.92298853 1.2204015 -1.9461149 -6.070928 -1.8466878 2.4425669 -6.256893 0.89759505 -0.69164157 5.5860868 -7.3608856 3.8568194 4.638303 0.5213264 2.0362797 -2.615648 -2.4271834 6.1608205 4.4018874 -2.345614 9.31273 0.43370897 -0.37262616 5.4691257 1.9079291 0.7466645 7.8518963 -0.63936913 -1.9439495 5.6012034 -11.459263 -5.862251 -0.9421982 -8.283931 -3.5689018 8.958314 -5.1213894 2.1599412 -6.30159 5.946413 13.316222 2.1181724 -5.28017 -2.6843 1.1423978 -3.534846 1.1417285 1.1871948 -3.4602516 0.32924595 -6.632294 -5.0997057 -0.8067945 -0.5775236 -2.9397342 5.033445 0.67433167 -2.6819706 -0.24942866 -1.017663 6.766198 8.206768 -0.20090032 -3.1664944 -0.9988101 2.7838745 -6.091618 2.0132706 -7.676402 -2.8800497 -5.752873 -8.140888 5.5207796 -8.529426 1.4046215 -2.5620036 0.17226428 -0.19369647 6.6233435 2.858975 -4.269975 2.1867616 10.975829 11.693998 -6.9121184 5.994435 6.952774 3.3956552 -3.049885 -14.091568 -8.955375 -9.74075 9.725296 7.4869313 -7.336451 5.326728 0.17005314 9.019435 -0.59553975 -0.13116425 1.2033981 10.813723 -5.277379 2.395449 -6.4174833 0.7846619 -0.8349354 1.633507 8.229647	Ancistrotanzanine A is an isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl group at position 5. It is isolated from the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. It has a role as a metabolite, an antiplasmodial drug, a trypanocidal drug and an antileishmanial agent. It is an isoquinoline alkaloid, a member of naphthols, a methoxynaphthalene, an aromatic ether, a member of methylnaphthalenes, a biaryl and a member of isoquinolines.
3394	-2.1702166 4.6353087 -2.582476 -2.5738344 0.4759136 -6.738947 -5.907484 2.133233 -4.61521 1.3436546 3.6916938 -5.329838 0.07640461 5.2783465 1.6869565 -1.5991704 0.9964481 0.048014726 -7.1276913 4.4751024 -5.7030153 -1.6159487 0.45030648 -5.7245617 -0.20229325 -0.9165747 -0.8222568 4.2148776 -0.9312867 -3.5114756 -1.5453326 -0.6528137 2.1803837 3.0582523 -0.36638662 4.519231 2.8856218 1.3463105 -0.9365608 1.1360551 -3.119993 2.5826 1.9807088 -3.4924097 -2.9650354 -2.4593534 6.2796736 -3.0016549 -0.60335726 2.497137 5.971556 1.7064948 1.3886454 2.0952716 -2.8510737 -0.025901746 -1.5479816 -4.182144 -3.3743618 -0.56695974 -1.0839143 -0.5931438 0.08603254 2.2568269 -1.5475014 3.162788 0.25936234 0.4002479 -1.008977 3.1844244 0.34584203 4.312135 -1.5443668 -0.14035591 -2.3936052 -1.9790844 -2.80306 5.505639 5.19238 6.1023917 2.310092 -2.6144042 0.840754 0.49824125 -0.9768256 -3.278765 0.7166815 -1.4422141 7.6429286 -0.88214105 -2.6183813 -7.8885756 -0.79808825 1.3507361 0.7364564 2.1354942 -0.3771057 -0.7466625 -6.7832546 0.866729 -1.5665687 -3.3461943 -3.4779105 -2.9026685 2.317501 1.335863 -1.6027741 -2.150554 0.07066461 0.94571245 -1.9408756 -4.65523 -3.632529 -2.1522427 3.875289 -4.1382823 2.8804471 2.485407 0.40670896 4.594389 1.3144447 -1.309243 -4.5476847 -0.8612818 5.750863 -4.0309887 4.582231 6.012688 -0.39764833 -1.0879774 5.5833287 0.6785367 -7.69486 1.4183507 5.80638 3.491591 -3.4178429 -4.6280427 1.7284604 2.48888 -2.506189 0.6436102 -0.20235376 3.6725702 9.1216 -7.503127 -1.9905406 0.46736142 -4.468862 2.0695012 6.773304 -6.423668 -9.73151 3.0461152 -0.58620465 -0.529786 3.9357052 0.6312366 0.04879019 -6.6832137 -0.49333355 -0.9802321 -2.2160513 -2.5389483 2.6592314 -2.7944696 9.107795 1.9293184 -1.8471284 -2.5245578 -1.5040137 -1.100781 6.2297673 -0.2505228 3.5028515 -4.434578 5.405431 0.18314701 -5.8132133 -1.2294025 7.781069 -0.5264913 -5.2627273 -1.2640476 4.7375917 1.6108596 -7.1440215 2.822353 -0.4550371 1.0208272 7.0169086 -1.2093673 0.15190744 -4.0196996 -4.5181813 -3.3667228 3.7372756 0.47340783 -1.269129 -0.12026296 0.7497615 -5.891678 1.1768775 2.0883865 0.024029527 1.1380534 0.33192962 -2.1081936 6.1034236 2.0724664 -0.8776443 5.953954 1.0400448 2.5039253 5.820775 1.35145 -3.6087828 2.5412197 -0.68379223 -3.078313 2.1403441 -5.92428 -6.1435943 -2.7629282 -7.555719 1.0703288 4.456234 -0.45345455 0.59258777 -1.4128302 2.9202638 9.465421 1.4902303 -2.5053644 -1.5499142 0.074346215 -2.5679367 1.034361 1.0391674 -1.0844216 -0.59697706 -3.7719681 -3.271 2.5060472 -0.48201793 -3.519431 2.97295 0.17060935 -5.4744616 1.3335737 2.3717234 5.8690133 3.780839 -0.9241955 -4.5306263 -0.21607819 3.826555 -3.3509502 1.9057312 -4.5924783 -1.9945025 -1.9765588 -4.7654653 3.2285473 -6.17413 -1.3559616 -0.63515186 0.07560706 0.8866823 2.3352647 2.5637128 -1.7002939 0.9952141 7.497546 9.918383 -3.5070422 2.3931575 3.485303 -0.6885978 -1.5028007 -7.1504116 -5.3325095 -3.5919445 6.741935 3.2273293 -1.8787515 2.910925 -1.1381595 3.8442187 -0.091779344 2.5918999 0.83985335 5.7874684 -3.849464 0.831231 -5.186667 0.3938263 1.0340966 1.2133638 4.341081	Flurbiprofen is a monocarboxylic acid that is a 2-fluoro-[1,1'-biphenyl-4-yl] moiety linked to C-2 of propionic acid. A non-steroidal anti-inflammatory, analgesic and antipyretic, it is used as a pre-operative anti-miotic as well as orally for arthritis or dental pain. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a fluorobiphenyl and a monocarboxylic acid. It derives from a propionic acid. It derives from a hydride of a biphenyl.
70698181	-5.278563 6.6857476 -1.7535849 -2.7698364 -0.47047514 -18.92857 -3.6057947 2.8641915 8.766538 3.1741014 6.6662083 -11.126053 -6.4036517 20.056087 11.27958 -0.58849853 11.1247425 -4.1873136 -29.168692 11.172843 -8.649369 -17.34975 -4.314709 -6.9936743 -3.0178206 1.3157151 -0.75540733 12.382875 -1.6086559 -5.827336 1.2351439 -2.254243 7.5452595 10.097536 12.944426 3.55338 -1.8938153 6.94179 1.0380634 -3.0111957 -7.9287424 3.5099874 -3.3639116 -8.810637 1.2911404 -3.4941413 8.862917 -1.3467301 3.0248609 21.597958 11.174687 -2.3165534 9.705726 3.7671616 7.9276657 4.318644 -12.32058 0.49233082 -6.249655 -1.0144372 -0.9347313 -7.376534 -2.425102 4.7005453 -4.101794 -1.3093848 5.173721 9.170555 -1.850685 0.2924321 4.214748 -0.17988099 -7.8493204 3.8715453 -2.2234085 -10.0757885 -18.269821 19.063559 9.5652275 10.300104 -5.5286756 -9.007412 -1.10034 1.4009906 4.0890527 -3.0052938 4.824336 -2.828603 15.237577 -7.920331 -2.422531 -7.58425 -1.482649 0.7649098 0.0025208304 -0.504069 6.3663473 3.818227 -3.5338602 -2.8800197 5.869854 -10.989062 -16.602137 -1.3726923 14.615805 4.016119 -1.2828362 -3.8042428 2.3728652 -0.8765143 -11.258778 2.2024336 0.8070629 -1.5996729 17.60396 -10.528937 -0.98917305 -0.88551 10.49527 12.304124 10.189821 2.151035 -12.943933 -6.950977 12.464211 -18.667976 16.09885 10.104641 -14.848854 6.9932203 2.540943 4.34669 -16.18795 9.251464 26.03458 10.100194 1.9435037 -6.1496077 11.942015 18.622406 -7.304615 -4.481423 -1.1155005 8.386662 22.662075 -8.356283 -5.793348 9.663998 -15.7766485 -0.41217524 15.03387 -1.0994678 -23.695564 5.7604165 -6.3801513 4.65559 18.522066 5.61243 8.091274 -12.987994 -12.46309 3.652315 -5.981434 -3.665959 13.704983 -5.34507 29.2082 10.028653 -9.73222 -7.508838 4.324179 11.150427 10.887662 -3.7312567 -0.9956774 -1.2284329 10.011936 7.092574 -4.4298778 5.8820467 -3.2160938 -2.4286118 -17.681244 -4.7403903 3.16132 -7.199789 -4.726221 0.14996985 2.3136876 0.69528353 8.422055 3.149897 2.755666 5.3762536 -6.9581637 2.6105435 5.24548 -3.0711014 -1.9402802 -0.67925584 2.4749773 -11.30718 5.166272 12.481072 1.2776245 -0.14773941 -2.7014313 -2.8611019 5.604346 6.025182 -0.35481966 5.3218637 -3.9030976 -2.9646482 -0.10277079 6.3413134 -0.2580018 7.0058217 -0.30906427 -8.383202 0.35637134 -12.456225 -5.055681 2.963764 -8.218837 -8.925609 1.783352 -3.5687885 4.9946556 -5.6466064 6.060152 10.800868 6.499208 -0.099836126 -8.140925 -1.0302738 4.146129 0.6453229 -7.438414 -8.02805 -2.5875554 -9.784503 -9.278102 -0.83406484 8.791024 -0.5482225 5.1930857 -4.364535 -3.2965846 -2.4673915 4.957587 9.075669 -0.955654 7.3260055 -0.08379015 5.005667 4.200274 -15.801507 -1.7510138 -2.5663652 -5.6137986 -7.52779 -5.7417173 4.485362 -8.652788 -1.249121 3.0818586 3.133039 6.8354716 6.5961494 6.6058497 -4.9454365 -0.5862879 12.076664 17.67006 5.3644137 4.99047 2.7307897 6.739015 2.4348843 -11.312996 -9.925497 -3.6942341 9.058779 11.531862 -11.577426 -2.658844 -3.9402251 16.352781 5.7222404 -0.42434928 -3.909047 18.080467 -3.1894624 3.893023 -13.5413685 3.0957432 -6.9831524 5.47787 5.8045597	Maysin is a flavone C-glycoside that is luteolin attached to a disaccharide residue at position 6. It has been isolated from natural product Petrorhagia velutina and Zea mays and exhibits insecticidal and neuroprotective activities. It has a role as a plant metabolite, an insecticide and a neuroprotective agent. It is a flavone C-glycoside, a disaccharide derivative, a tetrahydroxyflavone and a secondary alpha-hydroxy ketone. It derives from a luteolin.
145864756	4.894165 11.041711 2.664023 -5.609375 -5.8197513 -16.642014 -5.10409 -2.5135841 9.1185255 10.86915 7.8427196 -8.125461 -9.575402 14.882377 6.0990005 2.5946562 16.589577 -7.037546 -23.813656 11.590144 -6.967036 -20.536547 -14.393447 -1.0594566 -12.861916 3.605232 1.092922 15.667725 1.1324791 -8.895626 2.539257 -0.28028464 0.21830565 9.599172 19.727743 -0.9314523 -4.486255 12.245687 -5.5755057 -0.721093 -14.056617 5.4623876 11.0582 -3.0690408 0.9248726 -1.4918165 2.1139581 0.80244154 -4.6601105 15.373329 9.750016 -8.298889 9.579528 -2.1063213 10.165464 9.807442 -6.5254836 12.93845 -5.5354905 -0.45256096 9.5020075 -9.990003 -4.2498646 16.07627 -5.7675495 -4.490285 4.6001015 6.6028967 0.68717194 -7.8805194 -5.9599032 3.7341871 -10.88561 2.8978832 4.8192453 -7.0030417 -10.980042 17.886833 4.825882 7.0634947 -7.4744945 -6.699769 -2.594189 7.613291 4.045413 -7.758663 8.873062 -2.8616605 15.798893 -5.795508 3.707205 -3.2639964 -5.0195847 1.3881361 -3.5657132 4.578243 3.814422 4.367353 -4.7973166 -4.75984 6.7230473 -11.505894 -15.732491 -0.5832673 15.126545 7.1751013 -6.7910504 -8.116976 -3.3035724 9.485086 -12.022602 6.639805 9.70494 -2.0580804 20.386662 -11.652343 -2.767616 0.41485766 9.522318 11.106635 7.3998055 3.7907922 -12.081271 -3.3793163 12.008768 -21.648027 14.853402 8.920902 -11.597974 11.098009 -0.18735199 4.3681903 -17.769337 11.837614 23.194098 7.4131775 8.114167 -2.6636233 15.521678 15.115413 -9.976847 -0.00030579604 1.3891124 4.086963 12.815649 -9.2583 -11.724657 13.263696 -11.704349 1.74249 3.6542242 3.2935023 -13.289442 3.392605 3.194815 3.5407467 16.421103 8.591187 13.910057 -7.891237 -14.384585 1.0817602 -9.533988 -2.5835488 -6.523968 -2.8283517 27.697319 6.299491 -13.4551115 -4.5303025 4.8127933 9.703396 6.632584 -2.323284 -4.5193553 -1.211955 7.400664 13.438115 -3.4432116 3.9433453 -10.464632 3.4978387 -16.328712 -0.3020651 4.0028133 -3.0326982 -1.4882936 -2.5151398 2.5264003 0.058186002 10.160832 7.2100534 4.9299874 -1.1303537 3.5222733 4.815199 10.78659 -0.5945914 1.9492131 4.7336946 4.9954615 0.4925085 7.429687 15.170011 9.560721 4.0311584 2.760146 0.35070214 3.922344 12.0685215 2.4819968 -1.3728395 -11.12739 -10.260579 0.96629333 5.408883 0.92475665 -0.6381844 1.2104418 -0.5505023 3.2752626 -9.522526 -3.0981307 4.510064 -2.385934 -13.133821 -5.262969 1.8649194 5.8872814 5.067418 1.8409715 1.9332404 7.411782 1.4678551 -3.515335 2.6973982 5.2180934 1.654125 -8.761617 -12.680769 -5.847746 -3.589203 -8.803502 3.504342 0.89985573 -1.6170641 -1.3058143 2.825538 -3.3275857 -6.7116313 4.8002496 2.9665935 -5.828855 5.7847276 3.4601066 10.386776 2.9675794 -11.222705 -0.6238583 3.7294621 -11.9539795 -2.2104564 -1.6088367 2.3116724 -4.4847555 -6.4471335 3.9303603 -0.26236585 8.266629 -1.7024359 1.6581615 -1.3488654 -4.490276 8.931577 18.087112 6.581068 -1.8409388 -2.5738685 0.016757578 -0.989714 -10.163026 -8.168187 -1.3839163 3.6606848 4.8365145 -14.059718 -12.977807 -4.3530064 17.115778 6.6427374 3.5773842 -7.222365 24.4391 1.3281245 -1.5362506 -19.773542 1.6971784 -5.0341167 8.266662 9.429042	Ouabain(1-) is conjugate base of ouabain; major species at pH 7.3. It is a cardenolide glycoside, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a 5beta-hydroxy steroid. It is a conjugate base of an ouabain.
91825645	4.69134 6.1360736 -3.0209827 -1.7729093 -5.721157 -8.053941 -6.148016 -0.9589484 1.0873978 10.008067 8.547071 -7.7623544 -1.176377 10.58678 3.1233149 -0.4207669 8.159095 -2.156736 -9.364677 6.1150208 -9.134981 -10.756222 -8.985298 0.3593865 -7.3914504 2.3464348 -0.17269102 13.726408 -0.54040086 -7.4865437 -0.8007406 -0.8537702 -1.7194471 5.833176 8.568593 1.4701623 -1.3746037 4.9459205 -5.036305 2.487136 -4.6916633 2.245147 11.198386 -3.576785 -0.754956 -3.0039127 3.5935144 -3.4276485 -3.6716137 4.0541205 7.635192 -3.7732985 5.306358 -0.22232124 1.9230607 7.2803802 0.63428795 4.267652 -2.49811 -0.13107532 7.5831304 -6.291045 -4.1403437 7.517165 -3.810538 -1.6605152 4.202617 5.759626 1.1993155 -2.4109492 -4.37112 2.1304703 -6.46368 -1.3519742 4.0864515 -5.6291513 -0.7885831 7.886927 3.940958 5.741833 -1.6181222 -3.2752898 -1.5792061 7.395014 2.484798 -8.535958 4.160862 -2.4836566 11.619469 -3.9921482 3.818398 -2.2345333 -3.6439478 1.3009216 -3.5196717 7.722028 -1.0709438 0.9722947 -6.60017 -1.9812748 -0.6303708 -9.652362 -8.5805855 -0.24370682 5.6490455 2.2966402 -5.7862678 -8.685194 -6.099544 7.756862 -9.38226 0.5528343 3.2913158 0.18373904 8.097643 -3.2282605 0.4067787 -2.4918864 4.4481883 6.336639 3.5065231 1.4645888 -5.150113 -2.451457 7.4729004 -9.311474 9.054472 6.051101 -3.9224231 7.675883 5.345044 2.1645262 -9.214494 -0.28256875 7.912507 4.4473968 5.6073127 3.222622 7.631999 5.907606 -5.063046 0.23603424 -0.018557167 5.4885187 1.2725868 -5.0623755 -5.5675497 2.2962565 -1.9617374 -1.0822607 -3.0289066 -4.306345 -7.6775455 1.18285 3.5205617 -1.7081484 5.8526797 2.7123075 3.0867817 -2.4706345 -3.56356 2.8033013 -6.1281567 -4.881685 -8.473485 -4.406507 8.366668 0.6665641 -7.3582554 -2.843407 -1.1747282 4.158275 1.9131954 1.0785885 -0.24957421 -4.6220226 0.5350293 7.348437 -2.8655045 1.6124573 -0.33193785 6.671218 -9.051489 -1.803237 5.291597 -0.037726097 -6.5902815 4.319714 2.5626004 3.8692925 8.590451 6.0759864 4.997632 -6.411301 0.8367394 0.7356185 9.40375 0.913065 1.0440428 2.1558995 1.245201 -1.9814085 5.0830507 6.8072615 4.031639 6.3182297 4.699502 -1.2816001 3.4219172 5.860191 -1.4531773 0.09242928 -4.165135 -5.585667 4.406513 0.7320433 -1.572685 -2.834082 -2.065243 1.5115558 5.426641 -7.3182764 -4.1004224 -0.6196129 -0.8567394 -7.024666 -0.39901748 0.50445855 0.1279532 4.2452445 0.72130656 2.8783457 4.5043902 -3.5357313 2.504169 2.8553598 2.9894655 -0.62877774 -0.31300426 -9.359902 -4.3646173 -1.1062309 -5.6411753 3.1779685 -6.038361 -3.882872 -0.32285994 5.7150226 -4.032997 -5.7473736 4.0093193 2.436799 -1.9378978 3.6074357 -1.8829361 5.9600625 5.361135 -1.7912519 3.9247112 1.4137203 -5.667432 1.1472557 -5.043633 2.0777278 -6.1597304 -4.1042805 1.4356004 -2.879987 3.8551319 -1.845742 0.052946247 -0.9966461 -4.58066 9.052711 9.170375 -3.411673 0.49726865 0.9429914 -2.4880035 -7.7553625 -9.941985 -4.1827583 -1.2110295 3.5043907 2.532085 -6.3047895 -10.232338 0.7074218 8.069435 3.7339253 3.178941 -0.53514165 11.836691 -0.61847556 -3.9934285 -9.07874 2.3101459 -2.5265226 1.9632225 5.2228785	9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-) is a steroid acid anion that is the conjugate base of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid.
40846589	4.397086 7.989155 2.0093584 -6.297217 -2.508078 -5.369893 -6.8147483 0.79109436 -11.527249 8.270574 14.413624 -6.2521234 4.97729 1.4142967 1.5423551 -4.3757086 5.1098194 6.6798687 -11.254795 2.3329797 -1.1075537 -1.1357673 0.74705935 -9.400853 -5.4074345 6.300226 2.2894285 11.857073 -4.583136 -6.476385 -0.6102307 -7.323175 -4.2804995 4.4368362 14.414027 7.538669 -0.13234544 10.273938 -0.10702357 7.225958 2.0942678 -10.979038 -1.9278846 -1.3620049 -8.774788 3.57892 -0.26936904 1.5601865 -3.7025747 4.1684904 9.818232 6.2705235 8.486151 7.098924 3.0296302 -5.9400434 -1.481581 0.41138202 0.102357626 -4.236375 0.73385155 -9.920214 -1.820839 12.518676 3.8259773 1.1065493 2.3570673 -0.4777249 5.4700933 -11.692121 4.976447 -2.5303283 -4.1527696 0.7821366 -1.6102717 3.683329 -2.8153298 8.405006 4.377926 2.1806417 -3.6385853 0.4304844 2.7637045 11.462155 2.6292868 -0.3676531 -2.3274336 -0.15325992 10.07753 -9.097093 2.2710047 4.2161427 8.722692 -3.407269 -3.2916226 -0.93946517 -0.88677853 1.3887954 1.8201182 4.494876 4.7156434 0.8598106 -5.7133164 -1.0414269 -9.483766 6.526649 -0.35330224 0.5039619 5.446844 7.8161306 -5.0796657 1.7204254 -12.198418 -5.472191 -0.9513463 2.9170256 -7.8525486 7.7713056 7.1931925 9.341083 15.842511 -0.39894426 4.108782 0.8362601 10.17724 -20.079168 9.673141 14.461737 -5.071126 11.334573 10.668731 -9.383607 -4.6918793 2.298994 8.342485 -4.2886634 4.8738127 -0.5096873 12.2739315 4.402096 -2.842781 0.08860551 3.6620977 5.244142 9.195602 -15.783839 -3.7227132 10.686273 -7.781734 -1.3967152 -1.3119395 -2.2262049 -11.104815 1.7698097 -2.8843007 1.5811756 -0.14568809 8.799829 14.756745 -3.2764814 -11.666605 6.864882 -1.3103576 -5.6176333 10.66939 0.77720445 1.1965468 11.354331 -3.7040935 6.371587 -0.08495188 7.138485 -0.66172755 4.4090614 0.42411736 2.435546 11.9470215 2.6814795 -6.563407 -5.4149275 1.0634187 3.6868145 -4.19946 -0.044440866 7.950757 1.6234391 -4.7606883 -1.3435829 4.647186 8.059168 2.2007694 11.597448 0.7206439 -1.4680282 1.9774173 6.4294395 6.7989416 4.7467484 6.4436984 2.771796 -0.65064514 2.107291 2.584887 0.17133845 3.8170824 -6.1338944 1.1788843 -5.409388 3.1564522 -2.8616266 -4.9299526 2.9073715 8.390113 -10.339439 4.9534655 -4.747856 1.1337001 -8.698171 5.801685 -4.368757 -4.1497865 10.439584 -7.0549145 3.8438087 -17.748962 5.499076 -8.217167 -2.7069795 -5.9396515 5.4043655 5.4150395 1.6300297 -1.3404257 -6.192102 3.7176363 0.68952584 11.472873 -3.6643806 -8.297742 -6.061799 -2.2226446 -1.6848909 1.7709746 -2.7412696 -0.4144441 5.0912476 -2.106854 1.4015033 -4.553043 13.604147 10.104016 2.0349512 -1.7992164 2.1749558 5.00708 -5.9411545 10.831511 -2.5656471 -10.108067 -7.206043 5.767072 -5.095897 -4.325501 -4.618642 2.1598432 2.448805 7.0060024 -4.8881884 9.732159 -2.6350868 -6.385456 -1.9770552 1.0046821 3.5596051 -3.0480573 13.644158 0.20085847 2.442211 8.180915 -5.6982613 -7.854921 7.063311 -4.2260604 1.8756067 8.009571 9.191447 1.9556885 -5.6469135 7.0527577 8.134924 5.8780727 2.4555483 5.2056065 -1.1315994 4.695267 -1.0467861 2.649415 1.2869918 1.229502 1.6974722	(7Z,10Z,13Z,16Z,19Z)-docosapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a docosapentaenoate and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl derivative. It is a conjugate base of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.
5280878	4.7373533 10.416871 0.940998 -9.919702 -1.2683803 -11.111468 -6.4573236 5.6007204 -11.892403 7.5921593 12.832414 -11.14388 6.061769 0.35997638 0.7555641 -8.319715 4.0486703 4.087867 -17.8085 6.839393 -6.213345 -7.627081 -3.5577555 -13.799382 -6.373264 6.926498 7.5912595 12.177901 -7.924152 -11.705155 -1.8217282 -5.3442082 -2.3570995 10.139756 13.616583 10.737682 -1.3661367 10.453192 1.3002043 9.796382 -1.2249467 -6.844766 -0.55767953 0.21274593 -12.997964 4.8975224 -0.5340446 2.1864965 -5.0952864 4.497821 10.367266 7.0251274 5.0129213 8.6512985 2.6675973 -4.7282996 1.2930751 1.1587106 1.8539732 -7.4020658 -0.45332807 -11.207386 3.5358074 13.8115015 -0.8455834 3.2268279 4.4122534 0.8760848 3.0511198 -6.6781206 7.8358765 2.8060827 -8.91204 1.3442429 -4.4901323 2.0865328 -6.9376373 6.12384 2.6161873 6.65021 -8.476007 -1.8162 0.6395971 13.511153 4.0360613 -4.1483173 -3.274966 2.104054 11.515898 -5.078815 1.9210364 3.62907 6.6640525 1.9992954 -1.317658 1.8006058 -0.9335225 -1.5923657 -2.2260876 4.233502 6.759335 3.1527274 -7.2087107 -4.2387257 -6.1417108 3.8906286 -3.872098 3.468789 2.2412188 8.110119 -6.3895035 -2.2289493 -13.944966 -5.417856 -1.5533768 -1.0655273 -5.739826 9.389653 6.228556 12.748148 12.260954 0.10664576 -0.32130516 1.0098135 7.8747787 -17.645958 12.89245 14.057894 -4.935967 7.5363426 13.3278675 -3.64272 -6.350333 5.6390204 10.81798 -7.3587623 0.0021349937 0.84599036 19.004572 3.4244657 -2.740437 -0.20967765 5.6053324 8.763862 13.735436 -19.183752 -6.2550454 11.259272 -9.105226 -0.80361164 0.11029674 -2.5903795 -11.393001 5.203062 0.06574778 -0.8411429 3.0806305 11.687157 15.63073 -3.879097 -14.800893 7.0420294 -1.8593305 -7.9621797 9.042683 -3.8509586 10.236056 11.641421 -4.7193236 5.2078133 -2.888258 10.864388 0.75083804 2.8625154 -2.9342365 2.2546487 19.474548 7.071938 -10.371283 -11.238015 5.6891613 -0.3915422 -10.205392 1.165874 9.78161 6.5550075 -7.0890894 -2.5767832 5.4109883 8.382249 7.5427513 14.046101 2.0801938 -6.825894 1.6236066 6.7929664 8.361437 4.6711583 7.884443 -0.4466214 -2.3075829 0.81105185 2.3981256 1.8562918 1.7284119 -5.796409 3.1792965 -4.1527615 7.043577 -1.1618644 -0.038990274 4.6421995 7.2515574 -7.3672695 6.961525 -1.7215352 -4.4603353 -6.062859 8.849197 -2.9891627 -3.2275128 11.812797 -6.9617777 6.26076 -19.08584 5.1532593 -8.762046 1.2597082 -7.9465837 8.46818 3.378949 4.6478877 -4.193633 -6.6131835 4.4548078 -1.1315501 8.300037 -4.112084 -7.3873363 -8.313206 -1.5106925 -1.801767 1.0020316 -4.628156 1.7686641 2.8948479 -2.5757551 -2.2509322 -7.76723 9.711112 12.140084 3.577596 -0.86796963 3.9577568 0.78561604 -5.409716 13.492465 -4.137595 -7.7584043 -5.6841097 5.7713394 -10.241 -4.4836555 -4.197775 3.0802379 4.160252 12.476923 -1.0808463 12.189626 -4.463523 -5.6213613 -2.021249 3.2092855 4.8690553 4.0526676 10.387635 -2.2666788 2.358924 4.3533216 -5.35131 -10.459929 6.1602807 -2.9518085 3.0099924 11.16128 5.924596 0.76938194 -0.34460142 10.484795 5.533127 12.989935 1.1822544 6.9436812 -3.3141437 1.0632633 -6.516347 1.8732728 3.5222783 7.0304303 4.5738773	Leukotriene D4 is a leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and a L-cysteinylglycinyl group at position 6 (6R). It has a role as a human metabolite, a bronchoconstrictor agent and a mouse metabolite. It is an organic sulfide, a dipeptide and a leukotriene. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene D4(1-).
49852305	1.3852987 7.8197594 0.7121089 -10.023823 -3.1045609 -13.355259 -2.0041628 5.883332 2.0686238 9.778944 6.547635 -10.046917 1.0243862 7.8777575 5.3679833 -8.792253 5.293941 -2.5804434 -23.210676 0.39436117 -4.9446316 -12.673959 -10.4235115 -12.90597 -10.511152 0.74892926 3.6661792 20.233696 -5.5352893 -9.763914 -0.95201355 -1.4797294 2.3588262 7.71598 19.702991 5.7654595 -2.4335284 10.372675 -0.5112233 0.26301324 -0.5663507 -2.866425 -1.7513368 -8.135847 -11.74905 4.0360165 0.65164256 4.7195053 -1.2246296 14.01951 12.472615 -5.302892 12.609979 8.482573 12.940454 -4.8133755 -3.7470024 0.19409826 -3.8197918 -8.852024 6.0420713 -11.546122 3.2927432 15.131193 -5.557353 4.449724 5.301996 -2.455354 7.434767 -4.1061916 5.1727 7.0662336 -16.376831 5.2338624 -3.2942 -0.5704465 -14.433676 9.486633 3.385665 -2.5533552 -10.409565 -3.081914 -5.043069 5.158422 3.5009205 -1.4743671 8.449313 0.055096254 12.840358 -4.2047057 -1.9417759 3.1643057 9.443618 0.78194445 -1.9482362 -1.3330928 10.358436 1.4893368 4.8955526 -1.4093175 8.555398 1.9204918 -13.265371 -4.7359776 -2.6635714 6.0585732 -1.1124023 -0.59751624 6.8888865 8.775117 -9.297953 3.497683 -10.425045 -2.414971 5.0370374 -7.2847023 -6.256139 5.2152824 11.210773 16.199684 15.398956 3.5787942 -0.73137736 3.5739868 3.6307058 -25.32184 17.618143 15.308228 -7.7707934 12.86375 8.7893305 -1.248302 -15.333576 13.088189 19.014963 -0.5128337 3.15851 3.0206237 26.843542 13.80808 -11.118277 0.12199082 -0.30580115 9.34956 17.510912 -27.046532 -5.873552 13.045594 -20.496012 3.481348 -0.020933837 1.152147 -21.07284 7.7987537 3.9246736 1.321093 14.305296 18.076525 24.76695 -7.978721 -21.73039 5.253648 -8.081194 -11.1173 6.1115804 -3.1119614 15.378101 13.591824 -13.312684 3.338853 9.10183 18.08945 2.0624359 1.8912249 -7.85066 -4.601448 19.775652 15.193913 -6.891795 -9.506867 -3.978628 2.1889956 -12.133987 -0.9835681 9.605594 2.274483 -2.2680085 -2.2976882 2.5661356 3.232007 4.4208355 18.294489 3.9219015 -1.9259201 0.32133403 4.681943 7.558811 1.7922466 2.0722017 5.59608 -2.969222 -0.056296103 8.438646 12.707557 2.4004068 -2.7350411 1.2707169 -3.447904 4.517923 6.3717327 -5.39779 1.2107763 -4.586119 -11.076063 -0.26568303 1.3910917 1.4302592 0.8383381 12.55102 -4.6793804 -2.8828907 7.0146966 -7.6693 8.587782 -16.12829 0.19205366 -8.928968 3.0864794 0.92892396 5.37002 1.7397671 4.5849714 -3.8683498 -5.7080803 3.8310194 0.9407979 11.639105 -6.182875 -10.459382 -10.307027 -2.9871573 3.389033 0.5018556 -5.868116 4.2143955 5.3406906 -0.41714874 -3.4344993 -4.75012 7.225527 5.2691793 0.82789344 -0.51111805 4.2345533 4.986772 1.3798275 5.156329 -13.503298 -6.347435 -0.69555604 -4.438549 -11.933747 -2.810219 -0.5343909 4.732866 5.2378464 7.5165734 4.908882 8.881552 -4.0041413 -4.7634125 -2.3886628 5.1224837 1.6959888 9.822187 14.746418 -0.51684004 -3.9242997 7.7290707 2.4534888 -8.726163 6.629056 -7.3583946 -2.5671594 12.261732 -5.616002 -4.071035 -5.1702104 15.417929 8.797321 10.972238 2.432497 13.473599 -0.6221769 1.6866028 -13.915368 -0.010354102 3.940402 6.246085 5.5730104	Dolichyl beta-D-mannosyl phosphate(1-) is an organophosphate oxoanion that is the conjugate base of dolichyl beta-D-mannosyl phosphate, arising from deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a dolichyl beta-D-mannosyl phosphate.
71363004	1.6665232 4.3112907 2.6377406 -8.5375805 0.7230219 -4.2787237 -2.822152 4.6627874 -5.987657 3.76554 6.3274302 -7.189902 1.7827228 -2.5223155 -1.0932913 -4.279278 -0.09898676 4.367459 -9.558186 0.8132649 -5.1026683 -4.040418 -0.623791 -11.625073 -2.7410803 6.498603 1.8577609 8.301773 -5.0225277 -6.1235924 1.798536 -5.7787 -1.5376682 6.084333 8.268426 6.285731 -4.073687 11.998931 -1.8352289 6.4808254 -0.74992144 -8.5367985 -1.5107912 -2.3982894 -9.025249 0.41433364 -1.6867697 3.5488756 -1.2445078 7.3842297 6.630755 3.762703 6.2547493 5.217352 4.146544 -6.5284243 2.0419195 -0.09102451 0.5651281 -3.9381185 -1.0826911 -9.461005 2.3407555 11.622216 4.111129 1.3403001 1.0108451 -0.4733818 2.8928287 -2.9035068 -0.45520955 -0.66477585 -5.420268 3.7921443 -2.887048 0.54090774 -1.8343047 5.8131185 2.0780737 2.190053 -6.9639482 -1.1859112 0.19424072 7.6391664 2.9157128 -0.7420263 2.5040696 2.4475713 12.201162 -5.5976443 1.8955008 5.366256 5.0667214 -0.35764128 0.6508441 -0.16706589 0.9836813 1.4004155 3.5541985 6.172297 4.6878176 3.6937995 -4.9899216 -1.102696 -6.919873 3.994608 0.44565818 1.5543238 3.3734407 7.9084854 -5.4807215 3.2337325 -8.988963 -1.9821973 0.74975646 -1.0928773 -2.6685205 5.2211986 4.9573507 9.449538 10.801735 2.9383395 -4.0851893 0.09807416 4.945089 -14.55653 7.9310226 11.115737 -0.2980406 6.9976583 11.297506 -6.040223 -4.6241198 5.130343 6.6628675 -3.0199537 2.781725 1.7975876 13.964574 0.69836724 -6.166064 1.0256398 1.0985755 5.044864 10.11636 -15.423239 -4.574088 9.987608 -9.062094 0.87308955 1.7930399 -0.9077028 -7.9997034 3.7329333 -4.2368526 1.8532307 5.011317 8.937324 14.30268 -2.4255824 -10.653032 2.2337604 -5.09531 -7.212858 7.4996476 0.53422874 5.826471 8.951182 -5.0135283 6.43301 3.0257719 8.353808 -0.72488225 1.5027981 -2.7413902 -1.0937431 12.896869 6.210809 -12.083109 -12.111756 1.4193665 1.4012094 -4.115595 2.6910172 7.308216 4.162933 -1.9015843 1.07049 4.3872433 8.505975 2.7442057 11.919278 -2.5188248 -1.6552372 0.16173956 1.5796071 2.085816 6.3446846 5.388456 1.7313249 -4.586331 -0.8240475 3.7116427 3.8799624 0.753427 -6.9944406 0.7904377 0.2540875 0.6542994 0.6390239 -3.6262414 -0.056592613 4.6283045 -8.440832 0.8055812 -0.67268217 -6.1090136 -2.1647167 7.5149775 -3.297722 -2.889309 6.377505 -5.203101 4.953652 -16.26823 2.8610795 -4.6539845 0.83862567 -6.1713057 6.527843 0.9493786 1.4725336 -5.3571553 -4.780299 1.9061816 0.66988814 9.688671 -0.053266756 -4.660148 -0.14330594 -1.0793041 -2.0924628 3.4995685 -2.610968 3.3672662 3.493627 0.9820608 -2.3213358 -4.3919497 8.352677 6.7738495 -0.31791854 -0.3870255 2.1919296 1.7309899 -4.4064465 7.4196906 -6.1610413 -5.918913 -3.9878635 1.6237938 -5.8068066 -1.906967 -2.8159292 4.861314 0.7355726 2.0796897 -4.1459737 8.185396 -3.294046 -4.550884 -3.6277466 0.8808262 2.3900797 1.6191525 9.700665 -2.8556857 -2.0976899 6.3027544 -3.9401934 -6.250189 1.4754003 -2.6303596 -0.7336557 9.337572 4.0871634 1.0712435 -1.0021309 6.9601483 5.5662 8.352954 1.510805 6.2060037 -1.6604307 2.8195367 -7.2117095 4.2187805 0.30464172 3.4959345 4.2785187	N-(2-hydroxy-1-methylethyl)-9-octadecenamide is a fatty amide obtained by formal condensation of the carboxy group of octadec-9-enoic acid with the amino group of 2-aminopropan-1-ol. It derives from an octadec-9-enoic acid.
22851442	4.0487213 7.0553107 2.1652515 -4.517608 5.0657873 -6.332454 -2.028294 5.2444882 -2.691347 3.676423 8.13651 -6.7864294 0.98026574 2.2210784 -0.22777772 -4.896245 -1.7292246 3.1863878 -13.051148 1.8941187 -5.6574345 -7.022542 -1.937403 -7.880535 -6.557963 5.664059 -0.70543927 9.026056 -5.5092506 -8.176003 -0.37786865 -5.2392607 -2.7973602 5.160271 7.6860456 6.317537 -2.5352383 14.2792845 -1.4929283 4.68799 -4.2436147 -4.0968275 -3.1346078 -4.4014025 -10.248555 1.8324564 2.2056446 0.8293369 0.07301414 2.6391954 9.085451 0.5548985 6.884823 2.214374 7.50224 -6.4923663 1.8097706 -1.1202856 -3.0742636 -5.26911 0.26962167 -9.908064 4.483804 10.291544 3.117625 1.8605732 2.0531545 -3.318188 5.203475 -2.087447 -0.38317403 1.655801 -6.549596 5.611305 -0.84159875 2.4964345 -6.890571 5.2271657 1.9036827 4.792955 -4.9040093 -1.6305469 -0.41417488 4.316919 0.6046447 -1.2329288 6.5299377 5.454269 12.272496 -3.4765668 -1.3477876 3.9772878 5.59908 -1.8467367 -2.5884092 2.3683877 6.0663567 -0.8278984 6.0408463 5.5683928 5.98619 4.0876465 -3.200553 -1.2200141 -9.935923 1.8098264 0.8087605 -3.2393987 3.9502897 10.682595 -6.722448 0.40936404 -9.867638 -1.2033725 5.699836 5.1658664 -2.399405 2.8138301 4.9081674 5.8934636 11.398942 1.218602 -9.063621 0.07281597 3.5856152 -18.131844 11.101405 12.673213 1.014114 9.0267105 9.25531 -5.29289 -5.951731 5.0231414 7.8410907 1.1886083 4.4963727 2.4791303 14.363238 1.9595351 -5.8344526 1.1047283 -0.97114897 4.1736856 13.490283 -13.556038 -0.73746085 12.203206 -8.449073 1.8243932 5.0847077 1.0735006 -11.268995 1.4234971 -4.554495 5.3074327 5.5034676 11.723825 15.056826 -2.0552962 -8.877258 4.7081504 -7.552382 -6.9555626 8.964794 -2.1377742 7.107585 8.8075485 -6.0594125 7.2281046 8.260786 11.9361315 1.0992514 1.3076018 -2.175648 -0.9429606 17.240568 5.5799637 -7.1676316 -11.009531 1.0455456 2.2945344 -6.2945275 -3.5919864 6.661656 3.360828 -3.8203561 2.763371 2.6657648 5.8823743 5.5940375 13.802699 -1.1453083 -1.5899632 -0.32983416 -0.20934406 1.3952107 5.779778 1.4233348 1.460767 -7.67914 -2.273435 3.1001444 3.8248742 4.4646387 -2.2070992 0.25089902 -0.32168868 2.398545 3.9964223 -3.633017 -1.9826471 1.6284223 -5.8305664 -3.1033902 1.9609855 -4.163968 1.779152 10.9798765 -2.379271 -2.9770699 4.770594 -4.6831417 3.2216313 -14.671745 -2.394236 -5.279207 0.7660849 -2.3331053 4.064405 3.5640209 5.0803127 -4.0379057 -6.5364323 3.4650445 0.2733512 11.053153 -1.2349463 -6.223664 -1.0690256 0.40220177 -0.03844679 4.036529 -4.751768 6.229903 1.455618 0.3421839 -0.41725814 -0.92160064 5.185666 3.2609365 3.4698193 1.6759592 0.49238163 0.6317568 -1.3392146 4.271958 -7.0274076 -4.7890267 -3.9623022 4.2855444 -5.133642 -0.31126946 -6.3155947 9.43334 -0.29363498 0.8751336 -5.245095 6.4178314 -3.86009 -3.7110472 -0.6806307 4.506722 0.5812986 6.344275 10.451388 -2.5205503 -7.079293 5.3797197 -2.5911214 -0.7491195 -3.1560786 -4.849784 -0.5459823 8.300953 1.2913004 3.845693 -2.4543068 4.506726 1.8406678 9.377271 3.3565447 7.401094 -4.0018334 6.0004067 -8.252152 -2.219814 4.072615 4.7506943 6.2983503	1-decanoyl-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as capryl (decanoyl). It is a 1-O-acyl-sn-glycero-3-phosphocholine and a decanoate ester.
24540	1.9550263 2.6760638 0.7878632 0.11015256 -0.8443475 -2.2235053 1.1462914 2.4119213 1.022635 1.9865631 3.0742083 -1.3689632 -0.7834728 0.36691946 0.28059244 -1.7392566 -0.4891668 -0.13879704 -2.3934603 1.8268046 -3.2758756 -2.4474046 -2.6425507 0.0077316165 -2.20943 0.51822877 -0.73023343 0.3883502 -1.2843962 -1.4946802 -1.7318689 -0.70555955 0.8394815 0.8695416 2.025082 1.2286209 0.44653875 0.90429085 -0.3115417 1.1360698 -2.2808623 -0.059888124 -0.7239415 -1.00545 -1.1904551 2.4726367 2.4082382 -1.3284955 -2.1190064 -1.8430272 3.8033118 -1.1523566 2.0617943 1.2646688 2.6746047 -0.32612967 -0.1301224 -1.0771781 -2.2153428 -0.6888256 1.9523458 -1.2650958 0.34541884 0.4678992 0.25647762 0.9342052 1.0504513 0.8632011 0.37630963 -0.86414254 0.7019016 0.6212934 -3.0508857 -0.12783384 -0.18334775 -0.7392671 -2.1078432 -0.15490556 0.71666646 0.45949805 0.18684565 -2.0827365 -1.4706414 -0.9025396 -0.74351317 -0.46089035 2.1107898 1.7897794 1.300262 0.59085566 -0.39453828 -0.1380341 0.33371404 -0.61790365 -1.9474206 1.173109 3.892424 -0.61941373 0.91211575 0.23208795 1.9001167 1.0927289 -1.9757916 -0.5070505 -1.644634 -1.5856752 0.09849815 -0.13367772 2.1278274 1.6083264 -2.9037452 -0.6761934 0.26574314 0.7635663 2.0870144 1.8795741 -0.66318524 -2.844222 1.0760567 0.5369392 3.0815043 -1.0217289 -4.6287346 -0.002274692 0.17964503 -1.4047283 2.22995 2.2527318 0.42370617 1.8033202 1.3608595 0.2624425 -1.5076896 0.7828493 2.0959382 0.31283095 3.7691073 -0.5596921 2.5180135 0.75233614 0.491704 0.4762141 -0.6089574 1.3542389 3.1036606 -2.0239666 -0.029900435 3.270513 -0.061925292 0.33120942 2.1500602 0.28936917 -3.3495035 -1.6659689 0.45595866 1.5697271 2.1314416 1.8093367 1.1105812 0.3578208 -0.22711456 1.4904879 -2.6736786 0.16381726 1.0685024 -2.6250052 2.3003826 0.68857193 -2.8498244 0.11638843 1.6955048 1.9008415 0.77851313 -0.36207265 -0.16190395 -0.7405492 3.0186713 1.6011312 3.2657442 -0.1644265 -0.7813103 0.54318404 -1.5310528 -1.6095276 -0.5086423 -0.38849327 -0.21478528 0.37470588 1.2395179 0.038895816 1.0227764 3.8830929 1.0314989 0.14506021 -2.2853467 0.6719595 1.9147023 -0.6107196 -2.00256 -0.42578697 -3.158604 -1.9345328 2.8752005 2.987038 1.0543249 1.049127 0.2842387 0.5033933 2.6736681 2.7387326 -0.6144979 0.3736613 -0.54431224 0.4763292 -0.36484322 -1.199294 -0.46888322 1.3890662 2.819708 0.74054104 -1.1106751 -1.412791 -0.92463183 1.6115102 -0.9586906 -2.566899 0.23958679 -0.7196145 -0.24004453 -0.8181319 0.14838272 2.604895 -0.013148345 1.0960023 0.0781099 -0.9774065 1.7289588 -1.6476209 0.6732729 -0.61801755 1.1038847 -0.7483962 -0.8335615 -0.7660649 2.0622845 0.044410206 0.35453248 0.9898942 0.5645586 -0.34101567 0.68514913 0.14618897 0.817392 0.29938057 0.18960881 0.85512197 -0.34929666 -1.6090236 0.21743768 0.3286635 0.7640784 0.08693826 0.5519942 -0.18036409 1.0825183 -0.97815317 0.42574376 -0.467139 1.2790278 -0.6295712 0.6207912 1.7468842 2.3273778 -0.920107 2.0101345 1.0671109 1.5673187 -2.5680294 -0.07365265 0.5078658 1.9772524 -2.0967333 -2.4106534 -0.26825047 2.3444471 -2.3378673 0.38957846 -0.7878167 -0.22525397 0.55999565 2.4887702 -0.31971863 0.29165033 -1.7327759 0.57123715 -0.63060284 -1.7193829 1.8522145 1.9123445 0.5382527	Diammonium hydrogen phosphate is an inorganic phosphate, being the diammonium salt of phosphoric acid. It has a role as a fertilizer. It is an inorganic phosphate and an ammonium salt.
13205	0.35669574 3.142235 -2.641178 -0.7874841 1.4965885 -2.7536216 -3.8012722 1.7274225 -0.92075616 1.1170805 1.6836104 -3.973308 0.6566749 3.8247523 1.6250564 -1.1998179 2.1330893 -0.76942414 -6.0828314 1.271323 -1.3519487 -1.7911806 -0.18058875 -2.2138062 0.53674674 0.19551703 -1.4214141 3.0067189 -1.0876311 -3.1572413 -0.089872286 -0.079941615 2.0987582 2.797615 0.7837369 3.1567423 -0.5366236 1.5027251 0.9868512 -0.32811204 -1.3840343 1.2588779 0.8262241 -2.3665595 -1.8355548 -0.1720681 3.1754766 -1.6304508 0.4782944 1.3725972 2.0500593 -0.50799 1.3221612 1.4245054 -1.645508 -0.5323912 -0.55822545 -3.3071582 -2.2356167 -1.5622997 0.57704943 -0.5304411 0.33732784 0.13566221 -2.0045562 0.5485601 -0.29608166 2.929639 -2.5214028 1.932875 1.2128012 0.508201 -2.2731402 -1.1360979 -0.7788266 -0.5481926 -1.4481703 2.7202306 4.0658092 4.325874 1.3014553 -2.189211 0.28625298 1.4963005 -0.97621095 -0.7324593 0.509171 -0.72497094 2.465115 -1.4417288 -1.8696593 -2.5529735 0.073977806 0.16179699 -0.087224096 1.1170189 0.5234866 -0.19451892 -2.906464 -0.083150625 -0.8832558 -2.7381651 -2.1436596 0.031652644 1.3128115 0.11888234 2.006067 -1.9986428 1.8251837 -1.1366671 -2.1104162 -0.8284412 -2.1548436 -1.6654394 4.28574 -1.2194359 2.7680895 0.36582977 0.7626265 2.7350566 1.1433667 -1.2908299 -3.1832364 -0.69541365 2.847264 -2.395584 3.1508613 1.1801591 -0.46079457 1.1520486 2.9744291 0.81915754 -2.726918 1.1703972 2.954934 0.900834 -1.5206978 -0.92308867 1.1174748 2.8662078 0.20419407 -1.305273 -0.8659468 1.228055 4.5402102 -1.8499157 -1.0022405 2.2185254 -3.3597672 0.19482309 4.5948653 -2.1767225 -5.730113 0.24417976 -1.8136041 0.46185747 2.2829494 0.6408228 0.34661344 -3.7829747 -0.042332284 -1.2694281 -1.9763477 -1.6840125 3.1744652 -1.4802359 4.6833158 3.113458 -0.35797167 -1.8265079 -0.7887136 -0.96355194 3.7311194 -0.1668169 1.9461876 -1.0265061 2.1388774 -0.04882355 -0.7987483 -0.25640067 2.9571652 -1.061941 -1.5444998 -3.041298 2.424173 0.53902614 -3.17889 0.5928066 1.1657953 0.5567904 4.544576 -0.616376 -0.658751 -0.6836755 -3.0773985 -0.65911335 -0.44453806 -1.3859819 -0.070321664 -1.6457268 -0.45858184 -4.422307 0.69737506 0.72585815 0.20372485 0.8857642 1.0910645 -2.2526984 4.2393003 1.1850725 -1.330975 4.9510784 0.9499428 2.5210695 1.3465362 0.8992631 0.12347228 3.2069004 -0.426943 -2.4736497 0.54410917 -5.99874 -3.4375513 -0.21980172 -3.7856903 -0.73812324 2.9700818 -2.9267259 1.070773 -2.4362035 1.7941399 6.031822 0.17113954 -1.0058722 -0.65858823 0.9008806 0.47683275 -0.58934116 2.2745028 -0.535612 0.47754264 -2.124091 -1.2060436 1.397572 -1.2434247 -1.9081484 2.2150137 -0.3250243 -0.65137863 1.1980577 0.5546028 2.0018146 1.5552195 -0.1897181 -1.0963778 1.5231327 1.7223164 -2.838792 0.29125836 -3.8377533 0.21382666 -1.3902714 -2.0728707 2.2844994 -1.537001 -0.19271809 -0.23250878 1.4880244 -0.534588 3.1484551 0.7700542 0.92524004 1.8558824 2.2461002 3.5521667 -2.9657094 2.7566218 1.9345299 0.3107798 -0.28705782 -2.0730705 -3.6734803 -0.9908874 3.0541105 1.3175513 -2.2296977 2.4314897 0.388143 0.6180049 -2.4983842 1.5008692 0.16919687 2.2892008 -1.4216324 0.4429443 -2.8819993 1.039611 1.3476013 -1.944145 0.6138329	2,6-diaminotoluene is a diamine that is toluene in which both of the hydrogens ortho- to the methyl group are replaced by amino groups. It has a role as a mutagen. It is a diamine and a primary amino compound. It derives from a hydride of a toluene.
25077406	4.889753 25.318722 -7.400704 -39.10615 0.43757927 -46.48233 -18.929897 15.300774 -26.821474 11.359871 22.64658 -43.982384 1.4208462 -7.357209 -7.8517313 -18.208618 6.0762134 -2.3803458 -34.768597 19.25627 -34.838833 -16.112377 -19.260206 -35.33508 -14.308159 7.9193377 18.36668 31.588625 -22.7818 -28.954754 3.1572986 -12.923845 -0.94671404 30.338306 17.231024 11.952515 -7.498001 14.084759 1.8931953 34.791775 -15.804566 -3.4203222 -2.9684055 -1.6004663 -43.88887 -10.052773 4.2149777 5.081004 -12.296431 29.115944 25.553288 11.890657 1.5763308 18.992516 17.271494 -2.1648126 12.570243 2.1526532 -11.58076 -11.112059 -0.1433118 -19.450794 25.846272 20.014347 -22.528868 19.829958 21.242634 16.556248 -1.1622485 7.100981 4.9989595 26.411074 -35.26481 0.36376834 -15.493298 -8.856743 -23.205717 6.6702313 15.277318 39.010307 -36.595997 -24.455572 -20.142656 35.73874 23.513485 -22.984829 5.6485953 14.749075 41.873787 -6.7143903 -2.396421 -0.63599753 -13.643245 20.487165 -9.251294 10.504386 -3.1540003 -6.886384 -23.148733 13.849317 10.37581 1.007342 -30.329277 -19.023664 12.150314 -12.188695 -13.454145 -7.1596813 -7.5051517 35.21392 -31.258417 -18.251385 -25.495295 12.410513 19.540163 -19.916655 13.570506 20.253447 14.702617 31.99422 13.067887 -2.4619114 -24.143248 -1.5853349 25.388485 -39.326683 50.600266 51.571808 2.6791427 16.685637 52.190437 1.5464038 -35.14239 36.461845 29.737669 -11.480133 -7.2533255 -2.514873 51.33681 3.8505504 -8.186788 -18.740608 11.893634 30.45077 41.753983 -44.81279 -12.775037 30.759697 -36.85172 -0.22419044 14.173597 -4.355447 -22.449434 9.845784 -6.963563 -5.5632925 30.217253 19.498543 32.438854 -19.30003 -44.264526 -0.716663 -25.325558 -32.131546 11.3563385 -32.776505 59.08345 19.684078 -21.313715 -6.9055095 -20.00187 22.840992 15.01893 5.404926 -1.2125877 -21.865837 43.56245 44.28034 -53.818634 -52.891502 32.46986 -4.625868 -25.293695 12.345386 30.907232 11.6675205 -14.040996 6.5341496 16.861313 33.720715 45.845604 30.034834 12.172747 -22.165354 -24.131454 5.640496 18.1184 13.309517 10.387768 -4.5538673 -14.191092 -30.923388 9.895693 26.897741 -0.74873424 -7.8785105 24.79275 18.057411 22.152493 26.695145 6.7378945 4.252675 6.5711055 -9.508498 16.623093 18.857603 -30.307869 -8.129513 10.787938 2.0410886 11.201218 -3.6806521 -24.298145 5.128896 -45.81082 4.3355885 -7.6684213 -0.22987202 -34.781128 22.653252 -2.8212247 6.7277374 -31.471745 -12.456467 14.438873 20.660976 21.20526 0.6012775 0.0019454844 1.7447958 14.073834 -2.1252532 -8.503945 -3.4580824 3.7678928 -20.380373 3.9740849 -1.3587781 -20.637182 16.38467 39.211025 17.474401 -1.9200954 20.444313 -15.841212 10.476544 33.90515 -21.354202 8.25568 -12.185263 5.9386973 -25.962036 -15.11316 1.1142048 1.2531031 1.5106423 7.5773687 20.315786 31.776936 -7.405332 -14.039348 -2.6590412 9.138411 25.09478 35.44828 -14.055029 -3.3474724 5.8406143 -13.600747 -8.584401 -32.65547 -9.736804 -8.424021 13.019361 32.43861 -7.7923 3.686681 0.9557566 17.91404 -9.476562 40.594856 -6.926403 29.620388 -16.735329 -7.749736 -35.418026 10.389029 -2.8931603 17.25771 19.429346	Neurotensin is a 13 amino acid peptide hormone which is found in the central nervous system and the gastrointestinal tract. It behaves as a neurotransmitter in the brain, as a hormone in the gut, and also as a neuromodulator. It is implicated in the pathophysiology of several CNS disorders (including schizophrenia, Parkinson's disease, drug abuse, pain, cancer, inflammation, eating disorders and central control of blood pressure) due to its association with a wide variety of neurotransmitter systems such as dopaminergic, sertonergic, glutamatergic, GABAergic, and cholinergic systems. It has a role as a human metabolite, a mitogen, a neurotransmitter and a vulnerary. It is a conjugate base of a neurotensin(1+).
12314414	1.6688226 7.5864806 -4.5616884 -0.5155103 -3.748889 -9.36854 -13.3722315 -1.9298061 3.6412106 4.908585 7.159056 -8.954405 -2.3495667 19.373821 3.2950635 2.1237137 11.275609 1.610365 -8.473627 9.269893 -3.5872684 -2.5773919 -8.729652 -4.537503 -6.0765696 -0.8415756 -1.6795547 15.367704 -3.2273192 -3.893986 4.1036325 -3.2722569 3.1062698 7.5041986 6.0942473 -0.480839 0.3277847 3.686885 -5.8468933 -3.6843545 -4.061122 5.1204205 8.288221 -2.2417746 1.591283 -9.316527 6.958303 -6.947443 0.2542841 1.3749671 7.877634 -8.398388 4.909164 1.0148685 -2.0414207 3.250662 -2.7316349 1.1087658 -5.4479766 -2.5213728 2.4937003 -3.7886791 -8.784147 10.387611 -0.40531784 -6.0980425 0.6532873 4.284203 0.02653411 1.6421369 -1.310564 0.6882296 0.54278874 0.085382685 3.6019444 -5.452377 -6.9381776 14.368862 10.761179 10.075371 -1.0119982 -5.143518 -0.20843047 7.6831036 1.0385824 -5.976805 1.0835749 -5.4076643 17.23318 -8.950273 -2.0451312 -3.0337105 -0.83706886 0.43918645 -4.804906 6.106061 -1.2616365 -0.16496475 -5.0846615 -0.7103834 -0.9357078 -10.2226095 -10.648379 0.31890175 6.893839 5.2780747 -0.6227938 -11.395393 -4.1224637 8.164537 -3.487895 -0.67899626 0.075568795 -1.8535877 13.619133 -5.555895 -1.022447 0.4718634 7.102599 5.9609528 3.4821496 0.56597704 -4.9603558 0.15526469 11.575913 -13.173883 12.728615 6.385771 -4.36134 7.7641277 2.9024782 0.5432871 -12.432149 4.538438 15.355837 5.463737 5.4646573 3.4860592 4.8417783 11.226751 -4.5068927 -0.66097677 1.1551073 2.4893174 6.1804476 -3.346694 -6.956056 7.0003834 -4.6491694 2.5390449 4.885846 -3.388782 -10.907053 1.3130558 0.5232049 0.69635284 6.3053865 3.1855175 5.2994227 -4.9780846 -9.600679 0.16529857 -11.111817 -2.7829938 -2.24688 -6.4702554 13.991356 5.5911975 -8.117938 -5.6942186 0.71914804 1.5871178 7.6282763 -0.6488796 1.4346576 -2.523198 0.6343982 9.665141 -4.7662377 7.0911264 1.5137942 3.7078664 -8.470948 -5.669114 5.8054385 -4.723028 -3.9182737 5.0511317 0.40890446 3.7595842 7.475622 -1.1491048 4.5675397 -1.7566235 -2.6787004 3.6265013 4.8028064 -3.7376695 2.7741494 3.9261732 6.9822273 -5.2928863 3.3935242 5.844843 6.5871124 6.1016216 3.2122643 -4.8529806 3.3901753 6.3927464 1.5670091 0.66513646 -2.2554848 -1.6024337 1.6710143 3.3432112 1.83949 -0.95712066 -3.780632 -1.2308869 8.857009 -12.889111 -4.487685 -2.857016 -5.2652445 -8.196025 2.8911035 -4.945988 0.057118606 -2.1007228 3.7183511 5.2579274 6.4762053 -1.9824476 1.3848407 4.0487175 -0.682211 2.954856 -1.4027075 -3.7074044 -3.1157613 -9.910383 -9.161419 1.3990273 -3.058166 -2.6779404 5.318949 4.1626134 -3.0265198 -4.720788 5.320803 7.8709984 4.4845243 -1.112996 -3.4495542 3.1322663 4.0369925 -6.217826 0.20379972 -4.352442 -3.7903857 -2.9890852 -7.619218 2.1517363 -9.393065 -4.605493 -2.440522 0.40524146 2.1676273 3.6413682 2.6444924 -5.42208 -1.7521048 12.7938 12.335652 -4.668323 2.050302 2.2696805 -5.0514946 -5.340183 -15.198978 -5.36683 -8.667344 6.0204477 5.0083504 -8.4358015 -4.6375637 -0.353087 7.278749 0.72983336 0.70312214 -0.19142658 16.495243 -2.7992442 2.51011 -9.908045 1.7280383 -4.469698 1.1067045 8.560974	Novacine is a monoterpenoid indole alkaloid with formula C24H28N2O3, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, an aromatic ether, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound and a tertiary amino compound.
54675840	-0.9140073 2.969544 -1.9210963 -1.5541012 0.41793132 -5.0841637 -3.549193 2.4740186 -0.33390445 1.4524338 2.146071 -4.4820037 -0.08542682 2.5456884 1.8553476 -1.1229987 1.415733 -0.57606995 -5.528549 2.114345 -2.3058991 -3.2036433 -0.10504133 -3.6803246 0.33790985 -0.3081783 -0.6370658 2.3622463 -1.6366111 -3.3728006 -0.9027041 -0.9139347 2.299197 2.8986814 0.57083 3.58935 0.078753375 1.8723212 0.8368933 1.1176226 -1.822985 1.5037477 0.34467494 -2.5323963 -0.9492366 0.3356679 3.0096045 -1.1233449 -1.2617786 1.7918655 3.3931296 -0.35099286 1.1657203 2.3995163 -0.47824168 -0.44556996 -2.4722161 -3.1458182 -1.5427158 -0.90085655 0.050529867 -1.0910288 -0.5858554 -0.50983727 -1.9301875 1.4877715 1.3904026 2.2171295 -1.4596478 2.1247783 2.0729532 0.63384336 -1.7527024 -0.8824804 -1.8527844 -1.3628265 -3.0561507 2.5971103 4.5516305 4.0158978 0.90005785 -3.5739503 -0.16352846 0.5959078 0.20155454 -1.0026761 -1.2229307 0.9538662 2.8723433 -1.0968553 -1.0481775 -2.3640213 -0.46648553 0.40844524 0.09702115 0.37177154 1.7741073 -1.6365201 -3.9340155 0.09064422 -0.74918664 -2.4561167 -3.1948445 -1.1065229 2.063529 -0.51780176 0.35800278 -1.6495221 1.3274397 0.012790516 -1.7898196 -1.0058105 -1.5150965 -1.1250201 4.1438794 -0.78548926 2.0465362 0.32167357 1.3861594 3.6579542 1.9582002 -1.6991309 -3.2045684 -1.3903025 3.019239 -1.667806 3.2780535 3.255648 -0.61070246 0.41458964 2.4775054 1.1912231 -3.9989073 1.2603152 3.9660056 2.2739487 -0.69709355 -2.5425272 3.0743191 3.1899333 -0.18814118 -1.0159376 -1.4932473 1.4007916 5.2423606 -3.8032916 -1.6307867 2.0523136 -2.6902597 0.873291 4.2513046 -2.1402438 -5.70568 0.08456653 -0.7644073 0.77648664 3.829892 0.031746276 0.45041156 -3.1862676 -0.9451142 -1.3102472 -1.2603801 -0.5560477 4.0087414 -3.324909 5.6208034 1.9790765 -2.3491209 -1.6399115 0.21792477 -0.77334344 4.1027827 -1.3184059 1.7010573 -0.5965663 3.479266 1.1926079 -0.45945272 0.09662469 2.920131 -1.8295416 -3.8753345 -2.1348224 1.5954518 0.06263481 -3.480644 0.8684232 0.64093566 0.33680314 3.730162 -0.42526183 0.39464775 0.627463 -4.2415595 -0.6973915 1.8921973 -1.0476936 -0.6639566 -1.73332 -1.4799612 -4.0815206 0.20938434 2.2183805 -0.28847855 0.40833703 1.8580681 -1.9373486 4.1078353 2.1242704 -1.468499 4.210551 0.73762494 0.8000552 3.7395067 0.024650007 -1.2868187 1.644362 0.8804834 -1.9462135 0.47929722 -3.8385553 -4.5773706 0.22740193 -3.8695264 -0.05380585 2.440242 -1.3306499 0.7186951 -2.5998645 1.1315496 5.5148544 -0.060236797 -0.6484796 -1.2812717 0.26374108 -0.6375778 -0.43296236 1.511862 -0.5765973 0.72254616 -2.4949539 -1.9438559 1.5328423 -0.46414322 -3.2239332 2.4755702 0.6378848 -1.2022235 1.0248606 2.0812483 2.1297367 1.4451009 0.49571162 -2.1006193 0.24666749 1.9035488 -2.6732922 1.2926426 -3.8149693 0.18864086 -2.2752647 -2.1695356 2.0701556 -2.8831346 -0.9014982 0.18251236 1.1772472 0.10968203 1.6367362 1.2552344 0.9463297 1.7288718 4.9842772 4.6683054 -1.7937894 2.428273 1.7066307 -0.19999592 -0.25660807 -2.7236753 -3.0158625 -0.39219174 2.7054586 1.9910386 -3.1148527 1.9646312 -0.15417907 1.2440968 -0.34114775 2.4147072 -0.22783467 2.5752635 -1.8459215 1.0592105 -2.8061852 1.5309973 0.32675263 1.0804691 2.3671923	Mesalaminate(1-) is a hydroxybenzoate that is the conjugate base of mesalamine, arising from deprotonation of the carboxy group. It is a hydroxybenzoate and an aminobenzoate. It derives from a salicylate. It is a conjugate base of a mesalamine.
86289916	5.3819585 8.428769 -0.06378087 -4.2025127 -1.0177516 -9.750128 -5.7427883 2.9361246 -4.5209303 7.344832 7.4750624 -5.1429744 0.016294017 5.1701546 1.2209455 -2.8604767 5.0303016 3.7984004 -11.939521 4.618164 -5.293594 -6.577676 -5.32259 -8.573554 -6.510783 8.313119 3.2117467 13.570281 -2.4472167 -6.002837 -1.4124469 -6.89275 -1.4187512 7.8178267 13.774851 3.6195016 -1.1494789 9.824173 -2.8388262 2.674398 -1.4137903 -5.716055 3.159669 0.16487455 -9.285836 -1.8415194 -1.0556111 1.6083543 -1.3032773 4.7468457 6.770212 0.5126151 8.675038 4.1983366 4.6611967 -3.6196673 -0.14878684 0.5833207 -0.5112535 -3.999048 3.0414655 -8.868044 -1.3852606 12.273428 1.7530137 -3.821805 2.6087856 1.221785 5.41581 -9.8533945 2.2952135 1.9386106 -5.382556 2.5735629 0.6628518 1.6673077 -6.4847727 8.067239 1.1624819 1.8764346 -6.1764035 -2.8806558 3.0008283 8.304086 1.7271645 -2.9681613 0.7210792 0.0027436912 8.416313 -6.2759304 2.404877 4.24728 5.8547654 -2.4513662 -4.1809545 0.73682064 -1.0380294 -1.1087586 1.715135 -0.77507585 4.222311 0.027230099 -6.4079547 -3.3639228 -1.6119962 6.849825 -2.0999134 -1.338277 2.5391233 8.572154 -6.7712326 0.10990178 -7.4165726 -2.4773602 3.0682514 -0.6163918 -5.145711 3.8163393 7.9001746 7.7372937 11.73079 1.848021 -1.9093976 0.49158043 7.7204723 -18.409317 10.051737 10.344144 -6.709394 7.8192773 7.8218083 -4.3853774 -5.3538156 3.5721037 9.512026 -2.9979024 4.17659 3.372636 10.794507 3.9904609 -1.1835345 -0.39126045 4.080635 7.6478825 8.5839205 -9.155733 -3.3306 9.696343 -7.946178 0.24150616 1.0375663 -0.38900593 -9.51387 0.97069997 -1.8028762 1.6732635 3.8677928 9.518087 12.830554 -3.3518546 -14.100008 4.0245914 -2.3331707 -6.767945 3.5323927 -1.3505893 7.084857 9.378869 -6.901534 4.6730886 0.090541795 7.9392514 -1.3483471 2.00253 -1.3421961 0.40121013 11.005537 6.007459 -4.8471766 -3.8944595 1.3841763 2.8042238 -8.161646 0.12964736 6.528326 2.6987166 -4.082875 -3.3202825 5.850452 7.259541 5.767392 9.895974 -0.6319617 -1.9544735 0.02191165 6.981578 6.2468266 4.5601215 6.0490413 2.1729374 -0.75488067 0.8320227 3.2322545 3.8621762 6.018467 -4.013658 0.84742576 -5.6390576 1.5087028 -1.6482217 -0.8132861 -0.16075107 1.9970088 -11.289461 1.7296103 -0.7306634 -1.0071956 -6.2085247 4.06307 -4.456173 -0.38566282 3.2815933 -3.295657 5.133688 -13.187119 -0.2812188 -8.947716 0.27186173 -4.6624074 5.550231 4.940011 -0.42279068 0.5183993 -2.56855 3.073175 -0.405328 11.565794 -1.7666351 -7.884025 -6.4816184 -0.7043015 -3.2963772 -1.616273 -3.2137425 2.7853627 2.3849056 -0.7067603 -1.7034783 -4.8200264 2.9605474 10.326268 2.6322868 -2.4486055 3.3107183 5.2932696 -1.287494 9.811434 -4.5717244 -9.877804 -3.8008976 2.2603047 -4.736308 -1.5646055 -2.9490151 2.2410378 0.82807624 5.40005 -5.133346 8.401166 -3.0326867 -6.4973226 -0.5223682 2.6790202 1.9014572 4.2131953 10.339633 0.69718087 -1.5441124 2.2691722 -5.132055 -6.646969 2.4934974 -2.6234987 0.35455647 6.328076 1.5907952 -4.781794 -3.9377933 8.466543 3.921905 5.193432 1.0064396 9.521641 -2.161789 2.1517239 -6.758143 3.1978755 -0.2845359 4.510705 3.6900904	Prostaglandin G2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxylipin anion and a prostaglandin carboxylic acid anion. It is a conjugate base of a prostaglandin G2.
54166459	-3.1923246 1.817388 -0.6477555 -0.5065176 2.488384 -7.193997 -4.592845 1.2285806 -0.776068 1.8606843 4.508389 -5.7543526 -0.73152995 6.7878904 3.7125328 -1.8585994 0.754428 -0.057806183 -8.895712 4.780507 -4.0286894 -2.3123782 -0.38312677 -5.415648 -0.40222436 -0.30826855 -1.4795547 5.712434 -3.7507606 -0.86986077 -0.03951174 -0.723485 1.6764656 3.764901 0.29502648 3.4445891 -1.2740456 3.5893764 -0.35654408 -1.0649546 -0.8102429 1.1184402 0.681714 -1.4029182 -1.6066505 -3.5109963 4.4418435 -2.8629675 -0.03262283 4.9975634 2.4392343 0.7552419 3.5253272 3.1967988 -1.2421297 1.2997332 -2.6418674 -1.539218 -2.5678058 -2.8670094 -1.971802 -0.8419622 -0.7792361 2.605877 -1.6610341 -0.19860217 0.45219216 0.016094275 1.1778553 2.152828 1.703093 0.03633462 -0.6752361 1.3622396 -2.242218 -2.3976612 -5.4593997 7.4985785 5.3134303 6.50562 0.12765266 -3.1692772 -0.24167654 1.2750936 0.5948964 -1.2566311 -2.2612727 -0.14458643 7.1418524 -1.3572867 -1.7462438 -1.9335403 -1.5192658 0.72796714 1.2593663 0.33363998 3.444503 -1.4805186 -1.4155997 1.9724374 -1.7848024 -1.2344049 -4.557716 -0.82410884 1.7893918 1.5260943 0.31174785 -5.0280786 2.4507163 2.0370903 -5.7341633 -1.2612622 -2.7696362 -1.8604393 4.3383713 -1.89979 2.7668643 1.3941516 -0.049521144 5.141296 4.0330067 0.61887604 -4.982414 -2.5622427 4.74641 -5.7394996 5.575562 2.6786907 -1.5389512 1.9470905 3.697733 -0.6462938 -3.284406 3.3003428 4.767812 2.0510125 1.1093438 -1.8106098 3.7469041 3.9421449 -4.377958 -0.24589202 -0.70805806 1.0075371 7.9685583 -4.8028245 -3.2571433 3.277926 -4.1989837 2.2232876 6.279952 -2.6973045 -3.5599012 -0.24599653 -2.051698 3.7114875 4.9501777 0.5550472 3.338157 -3.0860322 -3.2499447 0.13493271 -3.8064458 -0.42923573 4.848964 -2.3343084 6.4144816 2.5281715 -2.581906 -1.456078 3.4198012 1.9632423 4.0901093 -1.3329831 1.4657699 -1.0839103 5.763727 3.3527863 -4.905985 -2.247327 2.8405776 2.2624671 -3.923627 -1.8513402 4.6238065 1.3012618 -1.9235975 1.1394821 1.3408762 1.5068291 4.5054893 1.0718436 1.8327262 0.10622406 -2.5447829 -0.6912117 1.9015574 0.4176352 0.52742416 -1.3906819 -1.4811777 -5.9678817 3.825969 3.0792978 1.1433944 1.3516636 -1.9239169 0.63255066 2.5998437 3.7598164 -3.094594 2.5281494 -0.13644645 -0.72904897 2.6015923 1.1193079 -1.6630772 0.59096247 -0.8097975 -1.7752166 0.37053567 -4.042852 -4.836646 1.4858322 -4.6625633 -2.9127707 2.493905 0.7471122 0.52818763 -0.99637705 0.6810448 7.1946955 -0.30469716 -1.1554415 -1.1317914 1.316721 2.2294385 0.90323114 -1.927188 -0.19840176 0.17202571 -2.0656474 -0.29817158 0.43221194 0.6684872 -1.0479387 3.9336019 -1.8193103 -2.31379 0.64560974 0.17833093 3.5731223 2.9867828 0.2281313 -3.5663486 -1.1971676 1.2296067 -5.5142946 0.5785345 -2.9253998 0.04612811 -3.2090676 -1.1327175 2.0317829 -1.6956515 -2.2312417 -0.3605523 1.5867977 0.3420802 3.7096467 0.07395485 -1.9446294 0.64312553 5.334493 8.124621 -1.1420891 1.5759567 0.6548631 2.6969368 -1.0209076 -5.512283 -5.62552 -4.5691676 4.249073 7.078236 -4.232615 4.9419813 -0.33958632 5.534834 -0.122471176 3.9842532 -1.0831578 6.4503517 -2.4736333 1.3488268 -3.147956 -0.80178416 -0.8761022 2.5553327 4.2874537	3-methoxytyramine sulfate is an aryl sulfate that is 3-methoxytyramine in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a monomethoxybenzene and a primary amino compound. It derives from a 3-methoxytyramine. It is a tautomer of a 3-methoxytyramine sulfate zwitterion.
119058161	1.5032499 6.8208423 -2.1815946 0.22552025 -1.5497733 -5.6151686 -6.1527634 0.47590935 -1.4459413 2.666921 1.163092 -1.7898331 1.7956396 3.2530842 2.6911418 -0.25092655 1.4865932 3.4256315 -2.386007 3.0250368 -3.835124 -2.1072662 -0.5776042 -4.342974 -1.2162997 0.14948836 -0.43973032 3.1958604 -2.0504599 -3.1680427 -2.429779 -2.6155007 2.5723205 4.3633122 1.3131274 2.9242554 1.575416 1.8531098 -1.0600333 2.2141073 -1.248671 2.0353355 4.4834685 -2.9966357 0.08966035 -1.870304 3.2748117 -1.114318 -1.8970085 -0.2908882 6.5854454 -1.9251925 3.3247352 1.9843043 -1.3053001 -0.7481638 -0.31750697 -3.3775468 -3.0867872 0.37270942 1.5628958 -0.55605173 -2.5697947 1.9801298 -1.3369626 0.20314434 -1.5963086 4.0945582 -1.5895135 -0.8762672 0.3832474 4.591629 -2.858705 -3.3347259 -0.088894166 -3.7185879 -2.4432116 3.965375 4.7580996 6.070727 3.1341295 -3.9085016 1.7988888 2.9064634 -0.6999363 -2.6807027 1.5947149 -1.1700752 3.3418832 -1.0705817 -0.4299221 -1.8690251 -0.43936267 2.2863612 -2.1170323 3.2748861 -0.9434558 -0.6646788 -5.6189694 -2.3027186 -1.3728496 -4.7239776 -4.7591405 -1.5368872 4.6340613 -0.658521 1.7864771 -5.194573 -0.9198078 1.4812211 0.28655356 -3.7173195 -3.0011873 -0.7510545 6.4670296 -1.928488 2.9263508 -1.3500956 2.115119 2.704704 2.9247513 -2.6090782 -6.0983977 -2.537258 7.3272896 -5.9481206 6.750078 1.4855483 1.9593349 2.9502757 3.8017042 -0.14575946 -5.666376 0.7213964 6.7067595 3.4984 0.6282306 -2.1074 1.1239574 5.081506 -0.13030596 -1.4063568 0.14446256 3.0158932 6.308212 -1.7998149 -1.0936859 3.036067 -1.6638229 2.2465107 4.425913 -2.1337032 -9.888738 -0.59753686 -0.25476927 -1.6069522 4.8524203 0.43688238 0.3765914 -4.467727 -1.151383 0.37964165 -4.509533 -0.7835999 2.5692143 -3.2080803 6.8558335 2.9714603 -5.129882 -3.106559 -2.252988 -0.29121503 4.485104 -1.1971278 3.3533478 -2.197473 0.5781075 2.1398315 -0.09026036 3.333989 3.6776736 -0.46087092 -3.972568 -3.5087314 2.9708025 -4.921697 -7.1417727 4.1888185 -0.12634706 0.18564092 7.288188 1.6588521 -0.68569773 -1.0432363 -5.5370164 -0.629497 5.374064 -1.4293172 -0.86910725 0.24123523 0.36695355 -7.0552335 2.2549534 4.899655 0.6824992 1.7817099 3.190878 -3.5108042 4.414494 3.6772513 0.16246036 5.6965413 2.428645 0.10119635 5.050936 -0.8550992 -2.4139023 -0.6109113 -0.67698437 -3.7586095 4.4990683 -7.9238214 -2.9590151 -3.3770707 -6.0693703 -3.3875031 3.2006898 -2.7953708 0.8947809 -2.7130418 1.6807411 7.059973 2.8323348 -2.6963282 0.4050523 -0.018426262 0.647833 0.10037139 1.103551 -1.5355452 1.3425955 -4.9390025 -4.2800956 0.9968452 -2.0793512 -4.5283036 1.8725193 1.9508837 -3.3237858 0.040848 4.546426 4.5878468 0.04626645 -0.31335846 -0.42517066 2.1104076 4.1966934 -4.6603894 0.538779 -4.4017262 -1.6922675 -2.010056 -5.967038 0.33635283 -6.7325377 -1.7838459 -0.53708446 -0.28656438 1.719497 3.0163393 2.159152 0.88069415 0.52715373 6.3225927 4.6157174 -3.6952865 4.0776176 3.0173244 -2.0023284 -1.8475378 -4.849274 -4.0982466 -3.4381022 3.6877782 3.5857253 -3.3457608 -0.16406235 0.81225276 2.085265 -1.3255616 1.4084295 0.8007663 6.2049894 -1.5823334 1.4213829 -4.121517 2.899798 -2.6005685 0.53146756 2.8003368	(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate is a monocarboxylic acid anion that is the conjugate base of (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an aromatic amino-acid anion and a monocarboxylic acid anion. It is a conjugate base of a (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid.
152306	-0.37862933 9.361643 1.4974358 -2.4675848 -1.9487232 -9.397445 -2.3314636 3.1453917 0.19125828 1.9289418 5.1394863 -6.0994744 -2.8336132 3.8293107 0.15313745 0.28542042 -0.08028942 -1.2737192 -11.744749 5.3643527 -6.8427887 -6.4579287 -4.1665854 -4.238611 -4.4076624 3.100236 1.0750129 3.6330392 -2.0224276 -6.3053207 0.9618213 -2.6320364 -1.4148579 4.309994 6.493943 3.9852514 -1.1354704 5.266687 -3.561647 0.5022891 -4.4752626 -0.12780881 -2.6692634 -3.2840452 -4.772255 1.8261206 1.2060783 3.016222 -1.8100646 5.0135098 5.767992 0.97708446 2.9908855 2.4397018 4.9243827 -0.523659 2.2109706 3.0595827 -3.4813418 -4.0589213 0.758792 -6.347385 6.384562 7.0764613 -1.3801006 -0.1817988 3.2318692 -0.37606984 -0.7332026 1.2543895 0.9714906 5.3405356 -5.114601 1.9427844 -2.3890915 0.7404667 -4.6179757 3.131493 0.98274684 2.7546785 -2.5610275 -3.5583537 0.11953583 1.4115994 1.1382053 -3.9880428 6.1476493 3.6459265 7.564953 -0.61948025 -1.3221694 -3.9806478 1.0020835 -0.05122444 1.3515966 4.3929424 2.7432427 0.8037648 -0.44674075 0.8537508 5.417938 2.086552 -5.185085 -4.3582215 0.07935569 -4.24537 -2.6257215 5.0348487 1.1296408 1.8262916 -2.9666607 -4.3775682 -3.552363 -0.9877894 4.606695 -2.014143 -4.0347795 1.4452529 3.255851 3.6842136 3.6608806 3.3560336 -9.57318 0.92519087 1.8642585 -3.0852835 5.7446995 7.932423 -3.246488 3.2185428 3.1275723 3.766665 -5.152404 3.991973 8.513927 -2.1081216 0.86413616 -0.6000878 9.972547 1.3471954 -2.691911 -0.9298185 -0.043881968 3.9169202 8.589335 -7.6908135 -0.81544507 5.851356 -3.7500856 2.1052706 3.3917954 0.59773695 -9.287457 1.6433055 0.8361945 2.9113789 6.015052 6.5720725 7.66168 -2.8798916 -4.4369035 0.11305261 -4.3987207 -2.8407018 2.4936824 -0.15061039 9.623925 -1.0311795 -2.173129 3.0448956 1.9629893 6.8747015 3.5016418 -3.4647596 -3.7113185 0.6772816 9.715928 6.635594 -1.2910125 -5.1418467 -3.3233614 -1.4350972 -5.5806937 2.0529299 3.7336867 0.13972564 2.675065 -0.99121594 3.5983639 1.8634696 2.9283304 5.5895853 1.5039153 -2.0948732 1.3428676 3.4717379 2.7039132 1.3763217 -2.3702502 -1.8762884 -1.9510744 1.2787713 4.9368434 2.6130064 4.8602977 0.5396983 -2.269634 0.110131234 2.5548153 2.2049272 4.923947 -1.1180736 -1.0486906 1.3738322 -2.012516 3.2896454 -2.4003131 2.7499928 6.73384 -2.6151254 -2.9667084 -0.54130006 0.7592117 4.285773 -4.9700336 -2.540376 -3.370069 2.94523 -3.422503 3.0614197 0.7343893 3.0425894 -1.8434962 1.1225055 1.9216646 -4.7185526 3.4172819 -0.27277893 -4.86532 -3.2444108 -0.10801314 -0.38432732 1.5108819 -2.5112767 8.226947 1.4704256 -3.911271 -2.1448789 0.22355281 2.1455622 4.025767 2.068219 0.5697623 3.8858843 0.8100984 -1.1221023 1.1103508 -4.673249 -2.2656584 3.0337663 1.583325 -2.6379015 0.21268424 -0.8956178 1.9624089 0.17333369 3.4491456 -0.776643 4.006829 -4.6678486 2.3229005 0.50280756 -3.0695772 -3.8538117 8.02699 8.358512 -2.1371348 -6.5947723 1.3672321 1.4529341 1.5027671 -0.5691813 -0.84576106 1.2111 7.63478 -2.97172 -1.4482925 0.4868284 5.342461 1.4779893 2.7177975 -2.8499997 6.7843876 -6.9493484 -0.63635314 -5.72782 -4.665526 1.7109439 4.0216613 3.788549	D-glucitol 6-phosphate is the 6-O-phospho derivative of D-glucitol. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an alditol 6-phosphate and a glucitol phosphate. It derives from a D-glucitol. It is a conjugate acid of a D-glucitol 6-phosphate(2-).
92094	2.823577 1.693699 -2.5307972 -8.5985155 -1.8752296 -4.8985696 -2.5449884 4.974047 -2.693201 2.9446661 5.9670978 -14.248428 1.0243034 8.88324 2.081618 -3.7397223 2.7453475 -1.0280106 -9.441521 1.8445474 -7.7683873 -7.023602 -3.7384648 -8.011493 -3.521399 3.8020368 0.24632657 14.833186 -4.940426 -6.237533 1.9990177 -3.0050046 -1.1572306 7.5942883 7.7436004 5.3337226 -2.1830115 5.918392 -4.379992 1.8933951 -0.4259554 -4.1886406 2.4651184 -8.28306 -6.603376 -2.3122103 2.6711662 -0.09712938 2.488052 8.497394 4.3303213 -1.5249853 3.3469796 4.905045 1.3522978 0.19447139 -0.67675316 -1.029807 -0.40421104 -2.7499845 -2.0254843 -10.135432 2.4234571 10.922018 0.9232214 0.053122647 3.0762973 2.368935 0.76485837 -0.5314287 -0.32427925 1.3445728 -6.715311 0.5413382 -1.5559248 -2.588444 -3.8413746 10.436042 7.095561 7.2077746 -3.5792491 0.8869381 -0.65543056 6.2651663 2.2911682 -4.441206 3.9574409 -2.0330079 16.201502 -5.1856284 0.08154759 -0.35314792 -0.041596666 -2.6602604 0.8205019 5.756357 -1.5220599 3.8195286 -3.0096278 4.2199254 1.3911077 -4.216507 -6.57016 -1.3333232 -0.8905772 4.621004 -3.4158046 -2.7842882 0.4255545 6.950826 -6.6271324 -0.15640864 -6.1056867 -1.2067441 3.5573735 -3.2425478 1.3805166 0.83679366 4.2110143 12.113148 7.544267 4.9617534 -4.5872893 0.7073908 4.315362 -12.979677 9.437093 9.54329 -2.6085665 4.171599 10.281019 -3.5730286 -10.1172085 1.6256189 7.222365 1.0425098 0.6514081 3.7966323 12.966642 2.9120073 -8.130899 -0.58957374 -2.122184 5.755525 6.3746643 -14.887165 -4.943819 4.1247973 -7.7835293 0.7359629 -0.55941725 -4.0038 -14.048115 6.0650597 -0.46665165 -1.9355217 4.179465 6.830508 6.7697315 -3.9608037 -4.7113285 1.81492 -4.2367682 -9.299265 1.3673388 -0.3925689 7.214553 7.3045516 -3.879871 -0.923056 -0.20057182 8.998705 -0.79935133 0.6591916 -3.4921741 -5.918967 6.320467 7.1414423 -10.850736 -9.056964 4.2365665 1.429638 -6.212718 0.30332783 7.7653227 3.4662933 -5.6715374 5.2114677 2.1197996 9.57721 4.894992 8.892563 -2.597668 -4.4373393 -1.2320536 -2.573171 2.8316274 1.2242948 2.5232165 1.1281954 -0.45892394 -1.4124341 4.7899485 6.5525575 -0.5847998 -3.4453452 2.0460627 -2.496761 3.840673 2.4206982 -2.3939173 0.5487965 -2.0647695 -6.334026 0.07435125 -0.4298369 -1.8877304 1.6571977 3.9744534 -1.3230891 0.6900141 -2.7660458 -7.332602 0.6982254 -12.7123575 -1.2173955 -0.5067697 0.5023699 -2.8744912 3.6961207 3.9257703 5.370535 -1.0699365 -6.226977 3.6260626 -0.18559624 5.0527067 0.6631789 -1.2451298 -4.079772 -3.2933972 -0.918326 -1.1478108 -0.5963742 1.1057312 0.8327578 0.6628506 -0.56763923 -5.6949353 0.6384512 3.1613264 4.0779085 2.5990973 2.8529694 -2.1475122 -1.1337768 5.008194 -3.347953 -1.617057 -2.6462412 -0.50225836 -2.5110867 -3.9701009 2.4579833 -0.78282857 2.0700624 1.7289348 -1.9240724 3.9216807 -0.22118229 0.16115041 -6.3163233 -1.0118726 7.2495933 8.379218 -0.15443027 2.4184875 5.2421837 1.6241719 -4.6867714 -11.63814 -2.3512428 -4.8908086 4.4416895 7.995563 -2.087919 -4.115601 -0.21894985 8.726059 4.329676 6.064852 3.6699765 8.921599 -4.8568497 -2.8855627 -13.0627 2.339684 -0.8390256 1.509812 5.207195	Delta-tocopherol is a tocopherol in which the chroman-6-ol core is substituted by a methyl group at position 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils. It has a role as a plant metabolite and a food antioxidant.
24787300	-0.19822852 4.93937 -5.6526847 -3.9654238 -3.9782073 -5.469173 -4.700929 3.1713624 1.3279281 -0.80723053 8.758806 -8.871079 2.4917169 16.826578 6.7176256 -2.2438781 10.41013 -0.012750819 -16.294516 1.1616126 -1.8806841 -9.118822 -0.74851876 -5.696585 -1.5658157 -2.1502469 0.5539262 15.542576 -2.3858075 -3.5213425 0.26506948 -3.5890305 7.650578 6.091244 5.6895647 8.742232 2.502942 2.8513653 1.8574297 -3.6370687 0.9523603 -2.6882787 -0.25250775 -12.756481 0.950137 -1.3243035 8.90479 -6.2547565 4.5228567 6.0217724 6.0398054 -2.6594017 7.4410887 9.136296 2.372519 4.3859143 -9.244868 -5.3010144 -3.381452 -2.8943965 1.0966542 -2.8203883 -2.2121189 5.673469 -2.9909182 0.01832369 3.9909394 5.549 -0.33736572 3.272764 6.439018 -1.7398094 -3.5526388 -2.165666 -1.9127828 -4.367385 -7.3196397 10.802724 13.19297 7.990169 -0.7474727 -5.3250523 0.28526074 2.028992 0.57673776 -2.800998 -1.7008107 -5.281547 9.834949 -3.5060997 -3.9993367 -3.138894 3.564242 -1.0447084 -0.74967235 4.844222 3.0145648 3.699155 -4.055721 -0.8167503 3.4590213 -11.883042 -11.429455 -3.2571657 1.7919453 2.7138944 0.22028278 -1.9141874 5.167395 -3.712718 -4.06702 -0.25642923 -4.924275 -3.9146416 4.1186686 -5.181348 0.0809153 -1.0052555 4.2242947 10.565596 6.0190916 0.30580327 -1.4360726 -2.2472215 7.4729285 -11.032226 9.334563 2.2053828 -5.49983 4.005135 3.4870458 -0.09326252 -12.84647 1.6555071 13.005008 5.567697 -1.0082889 -1.323787 9.23781 11.819282 -4.162406 -3.7938433 -5.030202 6.5197487 7.6586747 -11.674099 -3.2800975 2.776805 -10.257727 -1.9008962 4.589254 -2.8166037 -21.293713 4.2711334 -0.32205436 0.01841857 7.9056153 2.7955475 0.62199754 -7.924153 -5.9949536 4.863505 -1.2759295 -7.503318 7.1529274 -2.56705 9.3285 9.026323 -3.6801846 -5.291774 -2.232243 6.3766522 6.972759 -3.1277857 -2.179788 -2.2975352 5.534541 3.0708704 -2.331532 2.6385827 2.797629 -1.8400835 -10.27484 -6.775558 3.3767107 -3.6649044 -9.785489 4.0386233 2.6675737 1.4662828 5.722125 4.1300187 1.9364069 0.5879458 -4.251648 -1.0701339 4.4034605 -7.661805 0.053925753 0.34297076 1.5146437 -8.451317 3.718163 4.643567 -1.8996552 0.4740712 -0.34214902 -5.725032 7.060871 0.40509763 -3.7187195 8.560895 2.7480288 -4.6516747 3.3275769 -1.5913681 3.9820633 2.415051 0.97798836 -1.5663664 2.4574158 -4.9254956 -7.217324 2.057919 -6.224081 -1.8232158 6.1616583 -8.133696 4.0838885 -4.9233127 6.2755446 7.5756464 5.1917596 -3.4218473 0.53552306 -0.7513787 -1.7772068 -1.6306083 -1.4849061 -3.5109437 -0.5485906 -6.2416 -5.844363 -0.7405417 0.64563566 0.30069697 4.080095 2.2655716 -4.129855 1.1664546 1.5064636 7.2938113 4.5430226 0.55457103 -2.8260949 -3.942219 6.2739816 -5.3129177 1.2885209 -7.525503 0.3986959 -9.01366 -4.7116237 2.0508337 -9.416382 4.5079126 2.5888228 3.059602 1.650805 4.553626 3.3978858 -4.5691347 4.0003376 12.052824 6.0543313 -3.6845841 4.8517547 9.6785 1.7586597 -2.1050184 -17.285753 -2.171934 -9.0395775 7.441577 6.725419 -6.151249 0.71764225 0.8663796 9.634933 1.2857448 2.022797 3.491704 7.9527426 -2.6778934 2.3367202 -5.283077 3.3146794 1.3957789 1.2438105 2.8956316	Mollicellin J is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by a chloro group at position 2, hydroxy groups at position 3 and 7, methyl group at positions 1 and 9, a prenyl group at position 8, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense it exhibits cytotoxic activity. It has a role as an antimalarial and an antineoplastic agent. It is an aldehyde, a member of depsidones, an organic heterotricyclic compound, a polyphenol and an organochlorine compound.
91858688	-1.1118551 6.714657 2.1535316 1.5946405 1.2269826 -16.534878 -0.25339326 -0.9323013 8.855183 3.962174 -1.3183397 -5.6012673 -8.309932 5.708324 3.0327332 -1.5686849 3.7179818 -6.4061637 -20.540258 9.398924 -4.669374 -11.643833 -8.732201 -3.8945312 -7.2601447 3.6298463 -0.06043933 4.2731624 0.64402825 -4.044559 1.8393141 -0.6581395 3.392912 7.954059 14.396788 -1.4935831 -6.8157053 7.815474 0.8814499 0.061916754 -10.002533 2.7571223 -1.0877385 1.8481835 -2.884592 0.09373896 -1.6210577 5.4802103 -1.6218936 16.119576 4.1566615 -2.7906682 7.33134 0.38664067 10.652449 1.1595632 -3.8880107 7.214194 -3.7477212 -3.0535624 2.491087 -5.6137805 1.0485624 5.261674 -4.647075 -1.2132468 2.917513 5.2806206 -2.3685164 -5.6844373 1.2204691 5.688543 -7.8782506 2.4566808 0.82367414 -5.891606 -11.80441 9.6602335 -0.6562964 2.2621167 -6.731783 -5.9621534 -4.3656254 2.6583393 3.944872 -1.7002642 7.400204 2.1109092 6.70552 -3.4073904 -0.60541135 -0.9870469 -1.3417858 2.2170205 -1.9310355 -4.2990494 5.972871 2.0129726 -0.29191315 -2.0484676 8.933722 0.024183016 -10.695423 0.70344526 9.043883 2.7598624 0.9607635 2.527427 1.3519428 3.1893206 -5.289364 4.939148 3.677376 -2.133045 13.305703 -8.303103 -2.5766513 3.1930103 8.093325 6.852817 7.2920766 1.7027228 -11.918 -2.1778607 4.053681 -14.761262 13.224049 5.5016937 -10.4741535 5.620717 1.2456156 2.6035728 -8.263919 12.714063 18.182842 2.745 5.2749166 -2.0444846 10.590183 9.737059 -6.0569806 0.10359854 3.9621525 3.265149 17.74685 -3.4637756 -7.5799603 14.153091 -10.379588 2.6317673 8.352067 3.2623377 -5.8317084 2.443286 -1.3879259 6.273796 15.875415 7.68482 14.409476 -3.6919484 -12.879281 -0.10143137 -6.949076 -0.052664325 4.687402 -2.4580636 23.134935 5.4160404 -6.6032104 -0.7297059 5.7581253 8.04971 6.8051224 -3.4114764 -2.1332557 1.0790163 9.506883 8.322999 -1.7219621 -1.9845746 -9.687513 1.9236662 -7.7626543 -2.1231234 2.2543924 -2.7837925 4.3047843 -8.887685 4.5281014 -1.5699127 5.0757627 4.1243877 1.4720597 5.9034843 -0.66564804 7.4102316 0.511081 0.7813119 1.6712211 1.3440691 0.5307838 -2.3771656 5.1283245 9.49349 5.6814327 -1.0919092 -2.8365657 0.6384681 -0.41248178 6.165421 1.4333454 -0.75735974 -6.2096443 -2.7117212 -4.174566 7.2740664 -0.6723337 0.80232733 3.6439762 -5.9777293 -2.2962942 -3.326033 0.6961481 8.825672 -3.9613323 -9.212947 -9.614754 -0.562848 3.7438366 3.771578 -0.15739867 2.5307133 2.8350766 3.0426323 -2.6529315 1.3260618 9.645096 -0.47501618 -9.781595 -4.33718 -3.737685 -2.838709 -0.92966485 0.030542478 5.7914767 1.8961273 0.9095534 -5.8038263 -1.2105594 -1.5799801 2.409336 2.22286 -5.98822 6.239339 6.278523 7.7230315 -0.14165846 -13.377798 -4.7016344 3.232908 -6.562488 -4.7200365 1.8615304 -1.2186306 2.810175 -4.6204634 7.1778936 4.9901834 7.388423 -0.45276034 0.48165083 1.2958308 0.3285422 -1.1908753 12.0978775 11.505169 0.16493542 -5.9172773 5.2520127 5.6322966 2.434188 -4.5268326 1.9350967 -0.16987878 7.321781 -8.414999 -4.953799 -2.4307423 9.052548 2.8146925 3.3061538 -6.276842 13.651243 -0.6631282 3.7175336 -11.540132 -0.72693574 -2.1554482 5.125162 3.0627832	Beta-D-GlcpN-(1->3)-D-GlcpN is an amino disaccharide that is 2-amino-2-deoxy-beta-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a primary amino compound.
46906087	-1.4493246 0.7858785 1.0723116 -11.532215 -0.9946091 -9.7691 -1.2960706 5.4677114 -2.8570113 -0.839027 7.72231 -9.827513 -0.61141324 8.55624 4.834413 -3.7862456 1.368474 -0.42291448 -13.230055 9.381232 -9.083407 -10.779404 -6.743399 -7.6024137 2.8202102 2.737393 0.111843154 5.044412 -1.3149731 -2.5414224 2.4473479 -3.682909 4.435578 0.6537396 -0.3198601 4.242249 0.5988874 2.8064914 1.5297501 3.3662598 -5.477487 -4.254978 -4.0953755 -6.265996 5.5292735 1.545029 8.106124 -5.2023125 -3.1061018 7.9952364 9.744134 2.7848945 2.7077742 9.17329 0.6348058 3.5263114 -0.40511733 -1.096251 -4.934218 -1.6925558 -1.6049154 -3.641428 -0.89839077 0.71040314 -2.4453776 4.897113 3.6157236 -0.9988501 -3.2417276 7.6526775 4.9502063 -2.1038845 -7.0290976 -3.0663924 -9.672401 -4.3478436 -2.9247327 4.055815 8.6977825 7.7316556 -4.6226454 -2.41908 -2.376989 -2.793435 5.618965 -1.8059409 2.0838935 2.7168572 8.0949135 2.2547567 -3.8069966 -3.1195195 -4.1477475 1.2964665 0.18207584 4.894096 4.2320313 2.062812 -6.698107 4.2762723 7.9674435 -5.519002 -8.589897 -4.379884 -0.9765126 -2.2362144 1.1988426 -1.398425 1.5526545 -0.4076764 -2.4057996 -2.756647 -4.435616 3.571671 5.124087 -3.3003716 4.894569 0.7220839 3.6731722 6.339765 5.8734097 -3.9855976 -7.420311 -0.05227007 6.209451 -5.4933896 5.500417 6.045937 -4.0542655 -2.678178 9.247382 0.94801396 -11.870732 5.5635123 12.320079 7.6175704 -1.8147469 -7.0030785 9.066109 3.2937312 -4.387569 -1.2137277 -2.6597447 4.0426016 12.818956 -13.53659 0.4418967 3.475814 -4.6454525 1.7406819 6.3788624 -2.3898144 -13.867032 0.8276975 -3.0632787 2.0409784 11.972006 1.6303122 -4.3004036 -3.3710697 -2.2637877 1.3352845 -3.874629 -5.431538 8.919391 -9.582195 12.711194 4.574079 -0.338626 -2.4728081 0.14684168 2.271122 8.595309 -5.761674 1.369575 -3.0156918 9.193824 0.47460192 -8.277231 -1.8047668 7.149096 -0.4951906 -6.3910728 -2.050374 4.7637086 -2.7459438 -5.783338 9.323124 0.95339346 1.9550388 6.16945 0.9689673 0.5134532 -1.2989198 -9.641766 -3.7362049 -1.1030259 -1.2993051 -0.5491178 -3.4572992 -2.729121 -12.556401 4.1041336 1.5941672 -3.8599312 -3.459988 -1.7066299 1.1156311 2.5946622 3.2892838 -2.692016 7.7632136 1.8946085 8.168969 5.6110725 -0.4740628 -7.016624 5.978356 0.11660123 0.3210893 4.53269 -2.8061507 -8.932859 3.6008158 -9.4443655 -2.8228786 8.711834 -3.5735269 1.3899094 -3.6678624 2.7448692 11.876435 -0.71874017 -4.8397684 0.6263318 -0.6325182 -1.0598826 0.11507931 -0.19121951 1.9532102 3.2609773 -4.5607758 -4.499695 -2.2799773 7.538221 -1.2245455 3.4467325 0.41335872 -5.5670905 2.7559676 -0.38296098 10.080347 6.5095167 1.977959 -10.440466 -2.5338159 4.7177415 -10.639984 10.564946 -4.0237484 -2.7459505 -7.211092 4.0174117 0.6901251 -3.4251337 1.9699972 4.5167675 4.2633905 5.399311 2.0472622 5.8372645 -1.357478 2.1053135 10.832382 13.018983 -5.125219 3.665187 3.3613281 -0.6810533 -0.32141507 -9.185514 -6.691256 -12.181993 5.104282 10.524681 -4.5573363 5.935643 2.4025872 6.0550895 -1.0190783 7.7801924 -1.9113526 7.0446625 -5.574837 0.9323651 -6.5697865 0.72385275 2.0935206 6.935399 4.5076737	L-thyroxine(1-) is the alpha-amino-acid anion resulting from the removal of the proton from the carboxylic acid group of L-thyroxine. It is a monocarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate base of a L-thyroxine.
71581041	-0.13466123 3.3483844 2.6084597 -7.0838923 0.07396875 -8.723657 0.5831136 7.8883686 -9.369481 12.953119 6.1242876 -6.698275 5.7422256 -9.293207 1.0149083 -6.562098 5.7583723 0.8263873 -13.720152 3.7720866 -9.748385 -10.510142 -2.3806393 -20.0128 -4.219925 11.302202 6.9541554 12.592411 -6.69206 -12.299771 -3.6118193 -4.152533 -1.497422 12.665641 7.359267 8.859777 -2.9247332 17.864338 0.787651 14.221514 -4.3851514 -8.809743 -1.9417005 -3.3408031 -11.506126 4.0536284 0.1912498 0.5255488 -5.4248276 7.976841 8.132779 3.6863673 7.8218665 8.176102 8.625288 -1.3993454 4.008212 0.9587351 0.85810584 -6.7581716 -0.75808597 -8.11966 7.280175 11.664558 0.30358222 2.0635374 3.828918 -0.6826556 3.566345 -1.4308455 2.9544795 3.5030696 -13.203941 5.753827 -4.232798 -2.380828 -3.2789001 1.8713002 7.427379 2.1006203 -9.05894 -4.3246293 -3.0964978 8.136988 7.4059596 -2.2570417 1.7556005 8.233733 11.093491 -2.157779 1.7132041 7.773578 3.231571 5.8513293 -3.5282996 -0.20861538 2.7909834 -3.2405806 4.534476 5.726248 6.410376 3.4177067 -6.0263553 -1.5924915 -5.198415 2.539325 -2.1138551 2.9418383 2.968102 14.525989 -9.298543 1.3786441 -15.057968 -4.617949 0.35476333 -1.0116091 -2.1325114 8.78083 0.6412346 12.414859 10.524533 1.1368366 -4.4024534 -4.1368117 3.817982 -16.803055 12.602318 11.638307 -0.490278 14.508284 16.162457 -7.4126706 -11.816539 11.148915 10.949444 -1.7175808 1.977387 1.1467283 22.356716 1.762875 -9.747653 -0.29871297 1.8278911 9.311504 11.287002 -20.760313 -4.3361416 11.080289 -10.549912 2.3615098 1.9200106 -5.5152473 -8.08612 6.682253 -5.0972953 -0.52352893 11.160656 8.679641 17.953196 -4.45895 -15.171034 2.711057 -8.948727 -8.939535 6.499308 -3.061531 12.615648 15.208814 -10.024157 5.609923 2.7094457 9.665685 1.927882 6.4062 -0.1406405 -5.770566 19.107706 12.634676 -17.77869 -12.206529 7.957327 -2.445962 -10.298555 4.5680785 8.914901 4.084141 -7.4152937 5.512258 2.4613094 6.477588 9.254591 14.117387 1.711314 -0.120168515 0.22267383 4.721409 9.358829 6.3792977 4.0985427 1.3467801 -8.744026 -6.1024256 6.02357 8.034425 -3.7090101 -9.564691 5.6317506 3.3936372 0.47507796 4.1284094 -0.5917323 5.448762 9.511474 -8.113136 9.015974 1.1260165 -12.942802 -2.1701133 9.828307 -0.92601633 -1.6448356 9.082431 -8.668151 9.361648 -19.40587 -0.08735674 -3.5002804 7.94919 -3.9106917 3.3438783 2.9901395 4.445798 -10.785912 -6.173009 2.3302824 6.135028 8.504755 -3.0919607 -4.9573245 -0.4962773 1.6755483 4.16731 1.0979774 -2.889622 1.6984439 -1.4579326 3.384521 -2.941508 -8.314173 6.9567685 13.409938 1.4668665 -0.31014726 6.871671 -4.3113136 -4.913618 10.20908 -8.005967 -3.4384544 -3.9664285 4.279941 -9.020333 -1.4838945 -4.9338083 4.865258 2.5888472 8.898899 -1.7890518 12.241081 -3.988338 -6.271847 -0.109100394 7.5710263 6.0096164 6.884996 4.428886 -9.703833 -3.9257636 2.344831 -5.1041155 -11.942798 1.2398736 -4.5755835 -4.3515725 9.780306 0.6753694 4.710894 -1.4204831 8.545904 4.9686313 15.060919 -2.7370982 7.205907 -1.6433047 0.19203122 -12.927286 7.6068206 6.663914 13.699859 5.280557	Rhizobactin 1021 is a hydoxy monocarboxylic acid that is citric acid in which the two carboxy groups attached to methylene groups have each been converted to the carboxamide arising by formal condensation with the primary amino group of N-hydroxypropane-1,3-diamine and in which the nitrogen of one of the hydroxylamino groups has been acetylated while the other has been acylated with a (2E)-dec-2-enoyl group. Rhizobactin 1021 is a siderophore obtained fromj the nitrogen-fixing alfalfa symbiont Rhizobium meliloti 1021. It has a role as a siderophore. It is a hydroxamic acid, a tertiary alcohol and a hydroxy monocarboxylic acid. It derives from a citric acid.
45266683	2.3016372 15.830091 3.5496988 -4.2815394 3.7343273 -25.796928 0.09683013 11.083782 9.703457 6.4371324 8.423401 -13.699216 -6.538241 8.222374 1.8922598 -7.7089243 3.424442 -1.1942983 -30.922321 12.869341 -15.060163 -18.895876 -12.865394 -13.951827 -12.452331 4.4977612 1.6927712 14.592478 -6.1345835 -13.408865 0.73183453 -6.178114 1.933761 13.182281 21.59522 6.523632 -3.005557 18.902746 -1.4932903 3.864549 -11.543914 2.0566432 -1.9688945 -5.145492 -14.82032 -0.015657306 1.4292105 6.899343 -1.3489299 16.6646 19.366129 -1.2503935 12.862658 8.08935 17.709898 -8.92659 -2.1247423 0.92850494 -8.540366 -5.851846 3.7845995 -13.135609 5.697791 14.334865 -2.6813445 3.3241425 5.539853 2.5124855 6.277974 -6.287377 2.4740424 5.29024 -17.109741 9.464145 -3.1078534 -3.0480144 -19.883299 14.948112 2.9646676 6.310885 -13.162873 -12.025022 -2.5018637 6.8780794 3.1353052 -4.5280175 15.165122 8.368296 18.291721 -8.766966 -1.0484146 2.888042 5.303437 3.503098 -6.1672134 -1.4517971 13.060694 -0.9924951 5.236512 1.1805986 11.413722 5.6812367 -19.195305 -3.338696 0.6053043 3.0667264 1.5530032 -1.9001367 4.202185 17.613064 -14.25802 1.7896056 -6.5932755 -1.968913 17.778805 -5.0892687 -3.205182 4.061529 16.39535 13.769664 19.322319 2.563578 -23.013876 -4.4722953 11.630432 -28.135715 26.353987 19.031452 -5.276467 17.352251 12.277119 1.0027528 -19.475681 20.183613 28.91175 1.526775 11.723308 0.97147334 26.683596 15.555297 -6.73132 -3.0447042 1.6582476 10.868786 32.779617 -18.611237 -6.1765985 27.457912 -18.505934 2.5893 13.660178 4.2855577 -23.779573 2.137379 -2.5535574 7.8623376 23.208733 19.525621 27.281233 -7.1717143 -21.693504 3.024377 -20.230919 -8.574264 11.098759 -8.498196 33.25778 13.649841 -18.877413 3.1002321 11.439667 17.637999 9.726089 -3.9421878 -4.1575713 -3.6577783 26.262913 15.1575575 -4.49825 -8.177544 -5.7971067 2.7329838 -13.514905 -0.39317432 8.181438 -2.2215772 -1.5267688 -4.550974 7.2637515 2.0588224 12.373878 15.963346 2.3332055 3.020524 -4.0917153 7.2909408 5.7174063 1.7726023 -1.0033622 2.2841806 -9.719023 -8.226418 9.370411 17.575703 9.570316 -0.30106395 1.5912127 -2.0029871 6.194643 12.349032 1.218413 -2.8834805 -2.8295238 -4.0682244 -5.0404005 6.951723 -6.3406234 1.3696272 12.988525 -7.1387424 -6.141545 -2.455989 -7.9064217 9.382516 -18.677591 -9.356154 -11.59004 0.64488906 -1.375146 4.837121 0.61258477 8.274981 -1.7874637 -2.6244287 -1.7103701 -0.6638798 19.887383 -2.2654467 -13.467679 -5.759703 1.2529248 -5.3823156 -1.0593643 -7.1095386 13.085964 1.5611875 4.095487 -6.981046 -5.513276 1.9740891 11.45256 5.699049 -2.0476604 4.904251 3.2794812 8.396213 3.8664403 -20.254316 -9.718579 -0.049202204 -2.8750515 -9.026667 0.11915147 -4.722768 6.18186 -4.5780663 4.009735 0.3004712 12.767859 -5.176448 -0.07542507 -0.1632145 5.8062086 0.17181955 18.862045 18.150362 -1.9890743 -13.474272 9.040499 3.660974 -2.5016754 -7.8455753 -6.003541 0.3111993 15.459643 -8.2930975 -2.3392332 -8.189722 13.268173 3.3646116 11.622659 -3.3559518 22.43314 -6.908569 6.278888 -19.817007 -3.2386556 -1.2608414 8.968175 10.820041	UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine. It is a conjugate base of an UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine.
74545633	0.51158214 2.8016057 0.8270054 -0.6249933 -0.982749 -2.4729676 0.49579436 2.1179094 0.3908491 1.659483 3.1447208 -1.4938169 -0.56413454 0.09403344 0.051638663 -1.2923462 -0.98908806 -0.56951827 -3.4799662 1.9656075 -3.864901 -2.5768821 -3.5812166 -1.2650453 -2.289329 1.4364246 -0.24747276 1.2708625 -0.74098885 -1.8038887 -0.8627866 -1.7209969 0.22768788 1.8567649 2.9890993 0.966018 0.15380277 1.7057741 0.43691954 -0.07173692 -2.1854324 -1.5955945 -0.81668407 -1.2213752 -2.3613799 1.4173247 2.0323534 0.021616176 -1.4116623 0.77228147 3.8944378 -1.0371606 2.0903873 1.21061 2.503521 -0.70932287 0.71147966 -0.5009406 -1.8117746 -1.0516607 0.7719314 -1.3593156 1.6026508 2.3301578 -0.47512984 1.2546303 0.8438498 -0.5789178 0.8876358 -0.1888835 0.07288705 2.03771 -2.4717474 0.027206168 -0.65141827 0.34192312 -2.215784 1.0673171 0.11852547 1.6943579 -1.0755107 -1.6921028 -0.04784921 0.45093837 -0.15129967 -1.5271616 3.020303 1.2641945 2.2075386 0.5135281 -0.47211412 -0.690867 0.2537728 -0.90124893 -1.656032 0.92762125 2.2345517 -0.48336378 0.34627187 -0.017992154 2.2610612 1.3962998 -1.9853326 -1.5182707 -0.35166085 -1.3458422 0.2981011 0.27858937 1.2870724 1.5657098 -2.2187803 -1.5461178 -0.51056576 0.83319324 2.5905209 0.5688629 -0.8846821 -1.3651897 1.9182535 0.7499641 2.1858554 0.46712416 -5.018785 0.25412458 -0.04433644 -2.2306006 2.459189 2.9596844 -0.22547534 1.2271019 1.9553701 0.46857533 -2.0902119 1.0497091 2.4057543 -0.4035626 2.4298465 -0.7305725 3.8231204 0.24360442 0.15010202 0.51681256 0.29256856 2.513202 3.539066 -2.6991181 -0.018380925 3.90305 -1.4859525 1.1313372 2.1873283 0.9675508 -4.143588 -0.63351566 0.15717292 1.7047163 3.0692058 2.816486 1.7133301 -0.6822493 -1.1551272 1.009269 -2.2032673 -0.6235776 1.225215 -2.6310906 3.3890784 0.74697125 -2.8102863 1.4024976 0.6455497 2.6133587 1.05144 -1.2355407 -0.27078018 -0.925984 3.6343815 1.7668594 1.3396765 -2.0197651 -0.6234813 0.24233525 -1.6118398 -0.2011621 0.4312 0.064033 0.079872474 0.08591443 1.8477248 1.0659611 1.7062929 4.36388 0.06707725 -0.53300875 -1.6514789 1.4735398 1.4347483 0.38488272 -0.43596408 0.052875385 -2.2521694 -0.578457 2.9548059 2.3986812 1.3242524 0.29661787 -0.2287195 0.314937 1.7455188 2.6479952 0.49782485 0.059474304 -0.239674 -0.220242 -0.400774 0.12093949 -1.2457352 1.7598611 3.0212758 0.6517591 -0.26618636 -0.9942603 0.062862344 1.7810677 -2.5449257 -2.0048807 -0.9652189 -0.21150659 -1.5903932 0.9540742 -0.243157 2.345978 -0.54990214 1.0717145 0.81946427 -1.5997396 1.9245629 -0.59336436 -0.34548277 0.23886701 1.2286716 -0.4418124 -0.40931317 -1.134238 2.1327152 -0.7374454 -1.6637946 0.1592872 -1.4986712 0.1796518 1.6221411 0.24136801 1.2933658 1.6974987 1.0106642 0.7181728 0.11045912 -3.2469757 0.2417543 0.36549985 0.6210487 0.28871673 0.084917605 -0.59017086 1.1836087 -0.45571733 1.2717928 -0.92960715 2.6128664 -0.6879581 -0.47197923 1.4265317 0.65837926 -1.6707548 3.473269 0.5989869 0.6775273 -2.2488136 -0.39841145 -0.1697353 1.3309275 -1.7918658 -2.3586497 0.24396935 3.3806758 -2.160206 -0.7690201 0.32779354 0.95732236 0.5603218 2.1653438 -0.8628897 1.4506791 -2.6681623 0.44153088 -2.2470317 -1.2035384 0.79907626 1.496629 0.9049045	(2-amino-1-hydroxyethyl)phosphonate zwitterion is a zwitterion resulting from a transfer of a proton from the phosphonate to the amino group of (2-amino-1-hydroxyethyl)phosphonate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 1-hydroxy-2-aminoethylphosphonic acid.
6993092	-1.5412599 2.1626031 1.9063329 -5.0153546 -0.06505798 -6.9770427 -2.6759238 2.4965992 -1.9100498 0.40760633 4.4180756 -4.5456457 2.0961843 0.32064164 -0.3550098 -2.0648808 -3.794373 1.2554729 -5.1179233 2.5866556 -7.4910674 -2.8806577 -3.498129 -4.6598587 -1.8450186 2.0891874 1.4962081 2.645188 -2.3639333 -4.02053 0.15094149 -4.3880816 0.79736197 2.723025 2.0705845 2.0332048 1.7627516 2.0781474 1.3370378 4.9868884 -2.2445698 -3.5595412 -1.3680763 -0.47042242 -4.716319 -0.2035412 2.498699 0.57342136 -1.977393 3.0487309 5.4719477 0.6218902 2.4256318 2.7382545 2.6104155 -1.77989 2.791978 -1.0213411 -3.3937454 -0.6261839 -1.4750047 -1.9937862 3.3700607 2.234633 -3.8249516 2.517726 1.5744369 0.30840117 1.1328689 -0.4231284 -0.67299867 4.6195583 -4.0387955 -2.5141547 -3.9653606 1.4787238 -4.662674 -1.6226782 0.7755066 6.266273 -2.0551403 -1.7097867 0.02222491 3.0034423 1.3674983 -2.0160122 3.4400156 3.4101973 1.3915919 1.9100676 -2.608526 0.27988362 -2.0683389 0.9900731 -2.5887096 1.8448409 -0.11547658 1.4858128 -4.6702847 -0.82632905 0.39422885 0.8961989 -3.0546746 -3.3581767 0.4915829 -3.474381 0.5680974 -2.433304 -1.0934454 3.0965505 -1.8180498 -5.7970185 -2.9170864 0.79839784 3.688671 -1.5608132 3.8382783 2.3968782 4.255208 2.902717 3.5031917 -1.5606282 -4.7132964 -0.50423765 3.3783257 -4.887756 6.8963456 6.38244 2.422942 0.658177 6.8614483 0.6413028 -5.8867707 2.9634464 4.894447 1.1663041 -0.06251885 -3.7550833 7.759321 1.9478927 -0.29354763 -1.6288625 2.77803 5.872402 6.2157097 -6.878976 1.5756292 2.4371123 -4.889967 0.61564875 1.7159275 1.9700347 -7.561199 -1.1039245 0.565935 -1.3949965 4.740019 1.0026625 2.9448733 -2.8964796 -3.5039945 2.5242083 -2.3409944 -5.3166437 1.8149931 -8.163062 5.934313 1.3188889 -3.168527 1.1012667 -2.830034 2.1231341 2.4179287 -1.5487684 1.1745033 -3.5808144 5.3462167 3.694344 -3.1999407 -7.4168816 5.686366 -0.36187285 -2.1949205 0.7818452 5.1974096 -1.7619591 -4.2061625 2.6952262 1.306267 3.3336535 9.113736 5.907774 0.0073521137 -3.3609476 -4.590986 -0.012029588 0.35157716 0.111248225 0.6399168 -2.2426238 -1.1546826 -3.9362767 2.391623 2.5662498 -1.8496686 1.5634567 3.637794 1.9730074 4.626121 4.745178 0.98213565 1.2341154 0.7430859 1.8501806 2.635647 2.4778557 -4.0727077 1.6563708 0.79039556 0.44068223 1.6372551 -1.2642217 -3.6679924 -0.022406504 -6.1655216 -0.70640194 -0.027309224 -1.6993135 -2.902606 1.514123 -2.1693864 4.2414885 -3.2387676 -2.681833 4.0226326 0.78010964 2.5083067 0.18262748 1.3781346 2.647624 3.7298722 -0.4964817 -2.5872536 -1.6840456 2.8113205 -3.120059 -0.07487642 1.9758179 -3.9317243 2.194982 4.623068 3.292941 0.5261423 2.9306943 -3.8852918 1.3971976 4.465254 -6.016301 2.7452579 -0.69828004 0.45592132 -2.1730967 -0.8030617 0.8668355 -0.89163387 1.2109836 1.5298984 2.0298884 5.3106456 -0.5498813 -0.9630855 0.6731307 2.1788454 5.3853784 7.081523 -4.322362 3.2569995 1.5771695 -4.2027154 -2.2322865 -1.7874513 -1.4596317 -4.1783156 2.9090967 5.62349 -1.8687335 0.13432232 0.36031127 2.1775837 -2.604559 8.276693 1.5376368 2.8037214 -4.4374156 -1.6883124 -3.1959572 -1.4255681 0.095180765 3.7219582 1.2622955	His-Ala zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Ala. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a His-Ala.
5944	1.1551231 1.344144 -1.310577 -0.43867773 -2.7816226 -2.6666677 -1.8632066 0.5440248 3.5292914 1.8186083 2.8478594 -2.6774457 -1.9643732 5.329499 0.5337676 -1.7357502 5.561023 -0.11494036 -6.3399796 1.3919687 -1.0893155 -6.859405 -4.502471 1.5398285 -3.1052415 -0.15289183 -1.1180028 6.0318246 0.1412881 -4.210527 1.2693484 -1.1687202 0.32059577 3.705135 5.1019144 0.35065556 -0.26766297 1.6417855 -2.0619707 -1.3233544 -2.2806616 2.6526508 5.735045 -2.0906503 -1.602468 -2.46343 0.57010067 -0.2873156 -0.46009073 1.2418749 4.031207 -2.1285868 3.3208537 1.3555424 0.81314534 4.1311646 -2.0642006 1.7577844 -0.71360606 -0.39100987 4.380902 -2.7255063 -2.3280451 5.3365254 -2.0034177 -1.4855365 4.1770835 3.8753843 0.56211674 -0.7372321 -2.5262513 -1.0169777 -2.8092065 -0.22419474 2.3423839 -2.2326655 -1.104346 5.7259407 2.7825952 3.325332 -1.2188497 -1.4523817 1.1608946 4.407508 0.7314187 -2.8641603 2.2623675 -2.4238038 5.685466 -2.9375148 1.4300537 -0.91882014 -1.4761276 -0.34485516 -2.791862 2.5100708 1.4682016 2.0508509 -1.8585273 -1.8090295 0.07264528 -5.060594 -4.7767944 0.47346485 5.0600863 3.0946023 -1.3513894 -3.5610442 -1.9480609 3.2896094 -3.7119446 2.0789351 1.8261212 -1.57771 4.8481708 -1.5654824 -1.2285175 -2.2356267 4.3553824 4.393766 1.3322082 0.51671034 -2.40005 -0.7314622 5.0438223 -7.0460887 5.9854455 1.5080948 -1.528035 4.909828 1.2400949 1.0624518 -4.3045993 2.5341194 7.50356 2.068403 3.3930993 2.5826814 3.1659946 5.334583 -0.29521582 -1.6375296 -0.6600666 1.9277629 2.0329866 -1.5387746 -3.9219859 3.6790776 -3.1527503 -3.8428845 -0.71792865 -1.1510625 -5.2085342 1.1357499 1.8252857 -1.6031907 2.8267658 1.213563 2.087966 -2.8350508 -2.7705069 1.2646096 -3.1860204 -1.855106 -3.0749283 -0.58763343 7.7801914 2.5926077 -5.3424067 -3.8832626 0.52027625 3.2284474 1.6190095 -0.33014214 -2.9163413 -1.7863573 0.34714475 3.5599816 0.28329808 3.3299305 -3.0660365 2.4153244 -5.3446894 -1.415056 0.5514729 0.08957484 -3.608298 2.0273247 2.5257175 0.3717231 3.491539 1.6464031 1.2093447 -1.2835412 2.4995642 0.011263102 4.76019 -0.49582297 0.4749295 2.0606887 0.24917415 -1.1910691 0.81809896 6.2683487 2.2033799 2.203885 3.2889545 -2.3810184 1.7901447 1.9134439 1.2784429 -0.28930074 -1.4428549 -3.7930932 1.1220646 1.3019077 0.7558343 -0.7593413 -1.3562508 1.0728481 2.267908 -5.169446 -2.1049426 -0.0588277 -0.5751189 -4.497688 -0.431287 -1.4164308 0.88637006 1.91874 0.79709244 0.92532 3.6069949 -0.58032846 0.479187 0.7090623 1.9601938 0.37363166 -2.077044 -5.1733727 -2.52305 -1.8058197 -5.4854465 1.6952195 -1.749326 -2.1455789 1.4611359 1.9342153 -3.4202995 -4.5079355 2.9798691 1.3156383 -1.2744944 1.02914 -0.45643526 4.435404 2.8989058 -1.2078546 -0.5780808 -0.8233493 -2.6425786 -0.87792546 -1.9724531 1.0697203 -2.4771318 -3.0219858 0.37991953 0.104446426 2.4591248 -0.04095131 1.480081 -2.4930162 -0.8441563 4.3282995 4.01299 0.21131161 0.07270993 2.0686648 -1.8547834 -2.3435442 -6.5300827 -2.1113286 -0.5681281 2.9314713 1.3121147 -3.0040135 -6.7600102 0.2331293 5.796791 2.6314094 2.1164887 -0.941817 7.9251013 0.6889758 -0.83994913 -6.869724 2.3460233 -1.5120387 0.54243684 4.47533	Cantharidin is a monoterpenoid with an epoxy-bridged cyclic dicarboxylic anhydride structure secreted by many species of blister beetle, and most notably by the Spanish fly, Lytta vesicatoria. Natural toxin inhibitor of protein phosphatases 1 and 2A. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a herbicide. It is a monoterpenoid and a cyclic dicarboxylic anhydride.
23668320	5.3758287 3.9179087 -2.75457 -1.074858 -3.8335924 -8.044483 -7.361898 -1.0088118 3.5975006 8.5670395 8.397021 -4.667644 -2.12153 12.506014 4.717152 -0.51441044 8.689264 -2.1527102 -9.3679905 8.3458805 -8.576693 -8.284612 -8.616661 -0.6844471 -7.8620214 0.21072628 -0.8540609 13.918671 -2.9833343 -4.5520697 -0.72088504 1.5949295 -1.2326832 6.133103 9.525275 0.64056754 -2.4045453 4.547766 -6.3076987 -1.1708988 -5.2658243 2.9760466 12.892295 1.5891082 -0.038350493 -3.6438093 5.8494186 -4.245024 -4.8722243 5.9876738 6.6827955 -4.196264 7.5061936 -0.20764536 1.1505514 8.201415 -1.3514407 5.9773955 -3.254223 0.40793875 7.4013977 -4.868612 -5.4489245 7.220058 -5.446449 -1.7682841 1.7324805 4.383629 2.6142612 -2.592758 -3.1609507 1.0577694 -2.848266 -2.0186894 4.0364594 -7.171731 -3.61755 10.680196 6.082445 6.906478 -1.8069435 -3.9045856 -0.748237 7.176315 1.9259447 -7.018439 1.2754743 -2.3098 12.345555 -4.845235 4.3420115 -1.9463537 -6.0691032 3.3396642 -2.767874 5.552523 1.09861 -0.8229319 -4.7303457 -0.40922403 -3.002937 -9.464785 -9.051256 1.1695313 5.853538 3.0340831 -7.859966 -10.634613 -4.6882935 6.769413 -12.532264 2.5051713 6.288249 -0.5456889 7.196573 -3.5954256 0.09801552 -1.7762762 3.8864727 8.582524 5.3542013 1.9966354 -4.865669 -6.136519 9.965316 -10.476745 10.341644 2.7140768 -3.4563937 9.187021 3.9363537 0.89232606 -7.4409547 2.6533363 7.548837 3.2701719 8.446079 2.3433225 5.9553685 8.288742 -7.262212 0.34515885 0.7256707 4.038374 3.1853127 -2.5357451 -6.23219 5.9446363 -2.6797519 -0.07477063 -1.1994853 -4.3682804 -3.4330227 -1.474014 4.1393704 -1.0779189 5.667436 2.0608716 4.685108 -2.380465 -5.8466372 1.9832684 -9.152912 -0.99097836 -9.755361 -3.5918438 7.6415863 0.316859 -5.800799 -2.7561717 2.592147 3.3089042 1.810051 1.0942315 -1.605762 -1.3091111 0.73889494 9.216298 -0.65578467 3.861968 -2.5427823 9.7162695 -7.67732 -0.88028455 4.7295856 0.5408173 -1.7454784 1.431258 2.9637241 2.3338685 7.662243 7.604843 7.1024375 -3.2866654 0.3389244 0.27809238 8.404595 -0.42836052 0.42353475 2.402053 2.2757552 -5.050308 9.03182 9.068013 5.9382896 8.071217 2.3971355 -0.17829424 1.7604711 7.7848034 -2.1406965 -1.352902 -6.078842 -4.248674 3.2636943 2.4929295 1.610456 -5.454924 -3.7483578 1.1550366 4.512698 -7.014798 -5.132629 0.9147206 2.0535312 -9.787422 -1.1879177 1.474081 2.1722603 4.5771866 -0.6608284 1.2814716 6.7730913 -0.33695865 1.4711145 2.9475439 4.804279 1.220747 -1.4284251 -8.081207 -3.9992049 -4.461871 -4.8416967 1.7730405 -5.653001 -0.028705627 3.3767576 4.792285 -1.7307143 -5.4236126 1.2067077 3.4242082 -0.63122594 1.0887084 -2.319173 6.5346437 5.8074927 -5.4466486 3.3164592 1.366125 -5.7046866 2.0230722 -3.3216724 0.83902025 -7.3014417 -7.5822954 0.036650956 -1.0436686 4.4844384 1.1458256 -0.15739195 -1.5297306 -3.8393114 11.606158 9.163557 -2.7114027 -0.16006367 -3.009375 -0.6769048 -7.9837546 -10.445991 -5.4996834 -1.766064 3.4179232 4.3034215 -9.930324 -8.293162 -1.3341355 11.036131 4.6639576 4.5907793 -2.9463954 13.661262 -0.3322901 -2.8718297 -9.490067 0.55819565 -3.2533226 3.6377492 4.6793275	Sodium dehydroepiandrosterone sulfate is an organic sodium salt that is the monosodium salt of dehydroepiandrosterone sulfate. It has a role as a human metabolite and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It contains a dehydroepiandrosterone sulfate(1-).
6439848	2.670828 4.511745 1.0497134 -5.9883585 0.16764408 -3.8781428 -3.4829922 3.8929935 -6.913201 4.941721 7.0843196 -6.934995 2.984426 -1.1997066 -0.32676962 -3.9662652 1.8494127 5.6209354 -9.056844 0.2507217 -2.470722 -2.290622 0.77836037 -11.074145 -2.9190586 6.2589064 1.0041454 9.21374 -5.320603 -5.561823 0.14127141 -4.6067486 -1.2119945 5.45535 8.57285 6.503604 -2.9585125 11.522836 -1.1585058 6.6526546 -0.41450232 -8.357018 -0.9077693 -1.8181036 -9.107383 1.6855713 -1.5055274 2.4715917 -1.5353374 4.9064693 6.5450373 4.4626737 6.311306 6.178209 2.885489 -6.350275 -0.01722759 -0.6818321 1.1854413 -3.762482 -0.51557493 -9.835534 0.025699683 12.045635 4.4453588 0.83687997 0.16657759 -1.0518999 4.060622 -5.258487 2.049148 -1.9219445 -4.158237 3.6886683 -1.390403 1.2935462 -1.4380894 6.4715605 2.847756 1.3298303 -5.0756254 -0.8575189 1.4811426 8.536125 1.7650723 -0.6261758 0.4391809 1.4917645 10.335944 -6.950906 2.2138228 5.3788033 6.999663 -1.7136922 -0.325068 -1.2882332 0.33328685 0.0017550196 3.7995954 5.460128 4.0925136 2.8729665 -5.1754503 -0.9690782 -7.943078 5.842318 0.4572134 1.207354 4.156577 7.59909 -4.2611213 4.2347307 -9.126821 -3.3258944 -0.64955974 0.25446427 -3.3924606 5.519345 5.6075172 9.254156 11.51263 2.4962175 -1.6129134 -0.07741049 5.442711 -15.145041 6.8248887 10.873512 -1.7123113 7.4315057 10.226502 -7.2421684 -3.8128734 2.7442966 6.8026414 -3.317561 3.973637 1.8135716 12.428574 1.651297 -5.1504073 1.1518115 1.4635931 4.588668 9.120827 -14.692672 -5.0652156 9.546174 -7.9964423 0.4934759 0.7757357 -1.484401 -8.285075 2.8092 -3.7013059 2.722733 3.4210496 9.007197 13.879327 -1.6872065 -10.512894 3.8515031 -3.5617137 -5.9819465 7.7187104 0.786827 4.0745544 9.580029 -4.092442 6.3407717 2.6819885 7.2359157 -0.64331156 2.3483238 -1.564618 0.8034355 12.136185 3.7539856 -9.648639 -8.805921 1.1569083 1.4679526 -4.3982015 1.0149521 7.53442 4.006184 -3.2785747 -0.586613 4.500531 7.7890644 2.1981258 11.312602 -1.3034638 -1.4097449 0.6482505 3.362113 3.5720365 5.68278 5.7619443 1.8901834 -4.3960075 0.59371895 2.6697023 2.0583997 1.5945526 -6.656671 1.0446472 -1.7506708 1.492859 -0.548845 -4.098048 1.496364 5.9248595 -9.643439 3.2067215 -3.3151608 -3.8891356 -4.4367065 7.637999 -3.939638 -3.7981033 7.919538 -5.8819146 4.7988944 -16.515316 3.56088 -5.9005456 -0.10460279 -5.598391 6.064414 2.0900888 1.4196258 -3.5927944 -4.5328317 1.1686068 0.69041896 10.202908 -1.0408251 -5.6577034 -2.057919 -2.0857642 -2.3087888 2.215093 -1.5573686 1.264884 3.2863672 0.95896417 -1.2345608 -4.4843707 9.130944 7.2869387 -0.5905688 -1.8218141 2.1584768 2.588805 -4.023314 7.9312944 -5.3085256 -7.508706 -5.2448983 2.6715488 -5.4790287 -2.5510657 -3.774973 3.442699 1.0617033 3.4364305 -5.9996996 7.480393 -2.8649945 -5.3516183 -2.9887695 1.3061854 2.9031582 -1.251257 11.148914 -3.0708508 -1.3507257 6.534919 -4.906336 -6.5471797 2.4188821 -2.4855053 -1.2568272 7.327217 5.3245916 1.5208783 -2.6105034 6.6399355 6.606067 6.849023 1.5585086 5.1396637 -0.46889272 3.5356483 -4.288173 4.699969 0.23194967 3.0582497 3.864703	(11Z,14Z)-icosadienoic acid is an icosadienoic acid with double bonds at positions 11 and 14 (both Z). It has a role as a metabolite. It is a conjugate acid of an (11Z,14Z)-icosadienoate. It derives from a hydride of an icosanoic acid.
11370451	5.946691 4.495556 -3.0527282 -1.2885965 -4.4450192 -5.5959063 -5.8709292 -0.68035775 2.03615 8.534021 5.384541 -3.99185 -1.6283723 8.6014 2.1316113 0.14378463 10.459894 -1.7063864 -7.166348 5.289446 -5.2999153 -8.301469 -8.20324 -0.23629338 -6.2799544 1.4070632 0.88586557 13.064516 -0.3759612 -4.7377777 0.18545473 1.3251979 -0.45199952 5.397465 8.856416 -0.9095827 -0.7937478 4.4009643 -3.677619 -0.48053467 -4.0960913 3.8757062 10.94276 -1.7322876 -0.31593543 -3.4683516 2.7164292 -2.713461 -3.0650802 4.5595655 6.361552 -4.727508 5.053517 -0.26914653 2.3475995 6.891117 -0.112033844 4.141142 -2.1813467 0.19956557 6.744857 -4.630952 -3.69633 8.326635 -4.245896 -1.8374333 2.3292844 5.1681623 2.4926522 -2.7170284 -3.855013 3.1794572 -5.1745057 -0.9586025 5.143112 -5.5236087 -1.9885056 7.593346 4.545798 4.360073 -3.0336308 -2.1958456 -0.903758 7.5989337 2.8238237 -7.531933 3.8058 -4.5409017 10.215363 -4.968583 4.7833395 -1.242219 -2.911158 3.015095 -3.5661974 4.481139 -1.432342 0.106057845 -4.5310283 -3.0632105 0.30117682 -9.019312 -8.651317 0.031203367 6.777491 3.732023 -6.1231284 -8.662094 -5.7378235 7.327656 -6.9926434 1.737681 4.1445107 0.41587955 7.04105 -5.718253 0.352585 -0.63157535 5.329506 6.91063 1.8763744 2.2256346 -2.6752424 -2.9899018 7.8576865 -9.57578 9.809229 3.2301798 -3.802972 8.985852 4.3470445 2.5427325 -8.847444 2.8478339 8.881436 2.9024637 5.6134725 4.8275027 6.7010946 8.106956 -4.069042 -1.1673349 -0.08108544 5.1812086 0.11365214 -4.122247 -5.127206 4.542638 -3.8650737 0.15270455 -3.496665 -2.4292963 -6.1143074 1.358783 4.24023 -2.7403593 4.9944177 2.9640691 4.532419 -3.4962215 -6.976101 1.6798601 -6.4118905 -3.89957 -9.393095 -3.096305 7.331977 2.3154488 -6.651764 -3.179815 -1.50979 3.4782958 1.9305869 1.6353109 -1.9328029 -3.0328906 -0.83341277 7.9423175 -1.3790554 3.8984456 -0.74356997 6.075348 -6.951586 -0.6718137 5.1967597 -0.71830803 -4.5077157 1.0949571 1.8929772 2.8313723 7.3633013 5.094506 4.4372253 -5.3446903 1.3304911 1.7345831 7.5416255 0.5951684 1.6058794 3.5488918 2.849021 -1.5768704 4.910224 7.147251 4.195129 5.383872 3.7370856 -0.76864094 1.934366 5.9153666 -0.7000328 -0.014464166 -3.1820338 -5.352065 3.484332 2.339386 -0.12858292 -4.7588215 -2.0973864 0.33824432 4.8913336 -5.250129 -3.8451068 0.017405033 0.39372563 -5.7314787 -1.7222015 0.19056161 -0.5247556 4.3514056 0.1147487 -0.036496267 4.2369223 -2.1170592 1.3910204 4.2552457 3.0679514 0.4770165 -0.96784616 -7.8178596 -4.270787 -1.7457567 -4.6813183 2.2093792 -6.697382 -2.8153691 0.17775865 4.925675 -3.0805864 -5.6373854 2.4840047 1.4433991 -1.602149 2.3321314 -0.11097308 6.8669004 5.51808 -3.3769817 1.6946869 0.9567154 -6.2081337 1.162723 -5.158928 -0.2815653 -7.3650317 -4.1858273 0.63662326 -2.5440657 4.2229996 -0.5056343 -1.3814845 -1.3096238 -3.3847754 6.6833735 6.359843 -3.3959093 -1.6582536 -1.2519424 -2.7673545 -6.242167 -9.746388 -3.2590432 0.0014157733 1.3123908 0.008960314 -7.207942 -9.954036 -0.5565053 8.450258 3.8945894 2.0243578 -2.2886043 11.129409 0.6796007 -3.495655 -9.992234 3.5861516 -3.534255 0.61585754 5.281894	5beta-pregn-11-ene-3,20-dione is a C21-steroid that is 5beta-pregn-11-ene substituted by oxo groups at positions 3 and 20. It is a 20-oxo steroid, a C21-steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a pregnane.
1225718	-3.4430175 8.425684 -3.2503963 -6.0603757 2.1820123 -10.449577 -10.804197 4.3648806 -5.2187886 2.8506918 9.320797 -10.235949 1.720129 10.9717655 6.2190366 -4.951135 4.1097846 1.0615453 -14.639763 7.857271 -5.10804 -3.218651 1.2339939 -10.547926 0.41772687 -2.1228263 -1.7357144 9.628573 -2.935372 -7.0691137 -0.36658326 -1.5792309 4.824025 6.0412893 -0.44242522 6.8884115 2.584952 4.498676 1.8379151 0.72613597 -4.210495 6.0193553 0.364289 -7.5770926 -1.8504888 -6.0608807 9.965037 -6.6256475 -0.844435 5.551748 10.637646 -1.0250585 4.5268745 6.26889 -2.2496495 -1.3867319 -4.274025 -7.7296968 -8.498316 -0.5693244 -1.898297 0.38134152 -2.7870328 3.1448545 -3.2836761 2.0293348 0.051824592 1.559287 -2.8633428 6.1744375 1.7371716 3.1170135 -5.411478 1.6273762 -4.2832456 -0.7329247 -8.644932 9.175746 9.640692 13.525505 0.7676495 -7.1633143 0.08748901 1.8880266 -1.4762075 -2.2041862 -1.9257687 -4.472762 10.33478 -2.642073 -4.8285146 -8.888903 -0.77778727 2.9030442 2.8023973 0.94852495 1.6133479 -1.8010311 -7.9119463 0.32840934 -3.2191112 -6.690859 -8.535809 -4.3463206 5.2271013 1.4542094 1.1456869 -10.236456 1.9995464 3.1894107 -3.9151783 -6.447838 -8.485299 -2.0814488 10.520845 -5.3300047 7.1413245 3.1798398 1.5245386 7.991368 4.382542 -3.610801 -6.5231986 -0.92014325 12.672568 -10.169928 10.412574 8.086006 -1.4504873 1.1815201 9.150626 0.50101346 -12.619524 4.552912 10.279806 5.7907004 -4.993621 -7.5528426 2.3972044 9.317118 -3.6385493 -3.3976507 -3.907196 4.8369236 13.310768 -9.875103 -3.1238666 1.8889866 -9.7443285 3.1186876 13.999917 -6.173012 -17.452309 3.6285293 -1.8753763 0.28521764 6.222479 -1.0938811 1.9432727 -13.040154 -4.3935184 -2.6832972 -6.3630342 -2.7321098 10.625271 -6.4046626 15.099644 7.2779703 -5.9758196 -5.838876 -0.7289747 -2.5825922 10.113456 -1.3268334 7.04951 -5.8792043 6.031031 1.7319506 -7.905493 -0.84116554 11.645167 -1.5406225 -6.9470024 -2.4167619 6.294869 -1.0215596 -11.877186 4.978376 -2.1829379 0.9543728 10.122796 -4.9942923 -0.6650477 -3.6522698 -9.011466 -3.719719 4.563256 -1.898076 -0.61380804 -1.8881402 1.3467638 -12.943515 1.6033236 4.9104457 -0.14282298 2.0878026 0.4736875 -1.0606046 10.576588 5.242587 -3.044219 11.358839 3.0802035 2.7742465 9.532668 3.6068969 -4.723126 5.193129 -0.93127954 -3.6316926 5.1581697 -12.704042 -10.870916 -3.8995757 -11.52342 2.0425346 10.867516 -5.693167 1.3455259 -4.9417353 1.4728632 14.278299 0.60741436 -5.73302 -3.1806812 2.8536363 -1.9449805 -0.6105144 2.8495975 -0.9263466 2.0294943 -6.1104302 -5.402211 0.26785046 -1.7853822 -5.6694856 6.9170065 0.7217994 -6.0962524 3.4309201 3.4815383 7.061605 7.893727 -1.2499328 -7.1431704 1.6586185 5.2214184 -6.417689 3.3508995 -11.096975 -1.9300716 -6.372384 -9.566423 5.700332 -8.456419 -0.74036264 -4.5219626 4.24932 1.4110358 6.1363893 3.1323395 -3.2378523 4.740186 13.343877 14.619361 -8.531757 6.0185843 7.5394955 1.1433926 -0.953617 -11.301764 -12.070075 -7.2909765 10.008362 5.7681627 -3.941605 8.573142 -2.1348758 5.9508033 -4.5701795 3.3581245 0.9932159 9.267686 -5.3007374 3.636372 -6.257347 2.4751024 1.7082498 0.7153776 8.743104	N-(2-carbamoylphenyl)-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide is a member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 2-(2,5-dimethoxyphenyl)quinoline-4-carboxylic acid with the amino group of 2-aminobenzamide. It is a member of quinolines, a member of benzamides and a dimethoxybenzene.
1137	2.4428055 6.3542314 -1.6193845 -1.7902457 1.4643781 -2.6764145 -0.95705986 3.830109 0.3719806 2.2617648 2.17794 -3.1354327 0.5657144 6.7086287 0.7504969 -2.187648 1.6029912 0.8878758 -6.1204004 3.9256132 -2.9945717 -3.485403 -4.1582007 -2.311528 -4.389021 1.3321134 -0.7475959 3.49446 -2.0959473 -2.1654222 -0.13933232 2.279192 1.6462286 3.0876427 3.9949172 2.5829968 1.254655 3.3550625 -1.6937034 -1.6884239 -1.9329989 0.57574743 -0.84953034 -1.9104176 -4.3391 0.73106766 4.7211957 -2.97319 0.27194977 -1.0765408 3.5279498 -0.8209943 2.6584265 2.311085 2.2418873 -1.0719291 0.14827287 -2.4859338 -2.7180924 -3.4844294 0.29018253 -3.592536 2.943448 5.1497016 -1.2225649 1.2822703 -1.4466705 -0.05848369 0.8377865 0.8657846 0.56574976 2.7003334 -5.25745 -0.63366646 -0.92347455 0.30042475 -4.952149 2.927917 2.5415351 2.8681402 0.06738754 -2.1037729 1.1460158 0.41770396 -2.1492677 1.4069724 3.7861645 1.2988299 5.358937 -2.1104527 -4.381506 -1.0231888 1.5843903 -0.5468714 -1.8261125 1.2447444 4.066783 -0.68273515 1.5286083 1.229033 3.0097969 -1.2957172 -3.3461442 -1.7692533 -0.7351757 -1.1155843 1.3894293 -1.2125103 2.151963 3.5386965 -2.9773474 -0.9115563 -3.824562 -1.3207092 2.7562728 -1.062978 1.5263073 -0.4961583 0.70450234 3.759953 4.842628 -0.83088136 -6.8145504 0.9348283 2.9034014 -5.2165446 6.8234253 2.082441 0.23202728 4.2595134 3.766092 0.5039199 -5.0383534 3.0533879 7.472417 -0.15863767 3.1298072 -0.49711868 5.681098 4.258055 -2.0407014 1.0987414 -1.1749862 2.2853124 5.377552 -5.9372754 -1.6862409 6.0448112 -6.614465 2.5560684 4.7133017 -0.3578377 -6.589452 0.17014462 -2.0832927 0.6897306 4.3593316 4.7795906 4.638891 -4.8454757 -1.4066843 1.0269473 -6.7345467 -1.5061356 2.0554302 -3.1287947 5.942223 1.8758597 -0.5593481 0.19083731 2.1967149 1.7381334 4.546767 -1.1981554 -0.5846517 -2.0945835 5.339285 1.5302137 0.47446072 -0.63603634 1.2324696 -0.22543773 -1.4843934 -2.63104 3.9066637 0.054918364 0.07003191 0.7754352 -0.0961292 -1.2770345 6.099697 3.235539 1.1698289 -1.9259739 -1.4121253 -0.39256972 -0.28000256 -1.2194458 -1.9214296 -1.3584775 -1.7516928 -3.53429 3.8417428 2.8919916 0.6846129 1.9853578 -0.37635356 -0.67046636 3.9175773 3.6263525 1.2788703 2.1390448 1.277914 1.7295183 0.5098336 2.2479258 -0.63302684 4.1210012 2.7699373 -0.7304379 -1.5094581 -4.0856333 -2.346351 0.69772315 -4.0082235 -2.8217301 1.1566428 -1.3259642 0.102859035 -2.889348 0.21894555 3.414946 -0.43388587 -1.4610146 -0.47519374 -0.32656032 1.8157457 -0.85649127 0.8738079 0.025425196 1.3644171 -2.0662832 -0.9865106 -1.4095786 3.0303695 -0.3502634 0.68526053 -0.4177196 0.9023564 0.035217732 1.1113952 1.899521 1.9753065 -0.33652756 -1.1370552 0.80779386 1.1383694 -3.925359 -0.4987561 -2.5214095 -0.7974324 -1.6778781 -2.3287385 1.27279 1.803724 -0.49419132 0.9224958 -0.22497338 -0.54242086 0.23095602 -0.87409925 2.6790512 3.7707853 -2.0822504 4.5605383 0.33934832 0.18704978 -2.9506521 -0.76968974 0.05788262 1.2952714 -2.7400808 -3.0630472 0.4407747 1.8570565 -3.5737374 2.4952629 -0.47932357 0.58255345 -1.714201 1.601461 -1.3392285 1.8659605 -1.9483382 0.95859355 -3.4500787 -2.282203 3.5373967 1.3709701 1.7756926	4-methyl-5-(2-phosphonooxyethyl)thiazole is a monoalkyl phosphate and a member of 1,3-thiazoles. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-methyl-5-(2-phosphonatooxyethyl)thiazole(2-).
57054417	-0.23784353 1.7122822 -0.86438096 -2.727241 -1.1264806 -3.6030393 0.44023728 1.973364 -0.8446669 0.9675672 1.2670319 -1.4162229 0.93659437 -3.278934 -0.22537237 -2.0353167 1.7594757 -1.0776758 -3.142277 3.0586567 -1.7488835 -3.29325 -1.2268207 -3.759933 -0.9385295 -0.7020436 3.020178 0.98436207 -2.0746648 -3.0515575 -0.5384201 -1.1387248 1.4148932 4.273748 0.812196 3.47052 0.14512178 2.3065777 1.7559632 4.1132226 -2.122816 2.131351 -0.016966715 0.13971472 -2.0849018 -0.19837368 0.7078258 -0.04562287 -1.9691745 2.1844037 2.9977934 1.3115358 0.9735507 2.6541748 2.5541275 1.2005424 1.117442 1.3964374 0.13306437 -0.9353724 1.544451 -1.3508947 1.3104341 1.1410596 -3.7878933 2.849273 2.310036 0.96928763 0.46306187 1.7526032 1.5802282 2.4900198 -4.028685 -0.27498406 -2.7000613 -0.67641485 -3.2485163 -0.83584034 0.9854796 3.1750736 -2.6373227 -2.7211013 -1.6085306 2.4808369 2.4133823 -2.5415463 -2.3512864 1.8271806 1.2269154 0.9046618 -1.6705238 0.32450232 -1.1137644 4.694117 -0.62534636 -0.5581084 2.3106284 -2.03293 -2.632412 -0.12242902 2.0689008 -0.5044862 -2.7882721 -1.7820942 -0.2840321 -1.1380801 -2.449975 -1.2403096 -0.85867596 2.2234318 -1.0419189 -1.0846225 -2.1017954 0.25103927 -0.09632797 -1.4856235 0.9764346 2.6781921 0.025491018 2.6773684 0.42244226 -1.5509865 -0.83661085 -1.3273239 1.1628499 -0.6542768 4.9486094 2.0847273 -1.5034035 1.4693075 1.9849018 1.1282787 -3.9993126 3.671555 3.027318 0.11835233 -0.7348611 -0.8104869 5.8815556 1.6556538 -0.42756164 -1.2351798 -0.46763238 1.8745008 3.7082176 -4.81086 -1.9204963 2.3023667 -2.0869348 0.68336785 0.53148544 -0.75977683 -1.4574329 0.9183438 1.4006497 -0.5821367 3.717961 0.78973 2.3576984 -1.4160776 -4.615014 -0.5038222 -1.5125217 -0.95913035 0.29722768 -3.2756586 5.7455883 2.6842034 -3.4117124 -1.1879548 -0.4875644 0.90974426 2.8259444 0.50515604 0.3884519 -1.2836242 4.1452255 3.9608266 -1.8273363 -2.170791 2.1574235 -1.2387589 -2.0808802 2.1680448 1.4836998 1.2407572 -2.5522718 0.5249838 0.25273237 0.7056258 4.1220384 0.8664583 1.8759792 -1.511367 -1.4715793 -0.21985307 3.1477745 0.8755393 1.1163396 -1.0447464 -3.459397 -1.4608119 0.9737346 3.6580608 -2.8304958 -0.6012978 2.3394988 1.4906727 2.2806478 2.8422503 0.45961893 0.87144625 0.27810344 -0.33541918 3.6353562 1.3353412 -3.8245242 -1.0984282 1.9535581 1.114282 0.1063377 2.5046325 -3.8406377 1.3133703 -2.7282832 0.56965756 0.35265297 2.222735 -1.7188505 1.7561198 -0.41582605 2.1167874 -3.1806254 -1.4315755 0.29854178 2.2470682 0.8246548 -0.6227768 -1.7650368 -0.1830405 1.6776747 0.7563456 -0.60735554 -0.6335273 -0.39987063 -2.4198194 0.54612786 -0.2709541 -2.3227625 -0.052382454 3.2302494 1.5209215 0.04956501 0.7426292 -2.305821 0.6422436 2.89956 -1.2516642 1.9632527 -1.1623968 -0.39465076 -3.0147572 -0.47037023 -0.54527813 -0.73573416 0.09348564 1.939977 2.0686467 1.7396957 -1.9717798 -0.46140537 1.0366043 2.9410048 2.9012237 1.737512 -2.0103972 -1.4984806 0.2974627 -0.5973468 0.8853991 -3.0518157 0.72557807 1.2818799 0.34664077 1.2182101 -1.1902289 1.123913 0.29898822 1.0149417 -1.5786344 5.18093 -2.673083 1.8734504 -1.1089216 -1.1231309 -3.6433315 0.1401239 0.01849313 2.633306 1.6133655	1,3-dicarboxyurea is a member of the class of condensed ureas that is urea in which each of the amino groups has had one of the attached hydrogens replace by a carboxy group. It derives from a urea-1-carboxylic acid and a carbamic acid. It is a conjugate acid of a 1,3-dicarboxyurea(2-).
9969258	3.7867708 7.5371575 -0.47706175 -4.9916615 -3.3918345 -4.9647055 -6.184782 0.4205653 -3.3226714 3.9446359 5.4806075 -4.1942434 -0.148687 5.783922 0.54672396 0.5294625 3.0234458 -1.3518617 -7.588626 7.709068 -6.240176 -1.3340795 -4.3394713 -4.6560864 -5.0997806 -1.4848409 -0.9685172 10.248921 -0.864926 -5.1608324 0.7212933 -1.9492993 -2.3187146 4.1734114 7.229544 -0.3716416 -0.053853437 4.4006763 -0.93454146 -0.7433845 -5.411974 3.0765831 4.1874304 -0.5602531 -3.2794342 -4.421443 5.2856927 -1.8520316 -0.9273272 4.745801 7.1035986 -2.6913183 2.7032075 -1.7514457 1.8281898 -0.28655225 -0.36077577 0.46860847 -4.6550574 -0.045542676 0.54554784 -3.6341805 0.47807187 10.340282 -2.1219113 3.7129004 -0.12372874 -0.01968003 1.1482525 -0.13396522 -4.677087 6.477893 -4.326973 0.5022798 -1.0666839 -2.3425078 -6.731375 9.224284 2.7800868 6.439739 -2.814945 -0.8117736 0.9149491 4.9527736 -0.37304935 -6.549661 4.7515907 -2.6614397 13.758298 -3.0856867 -0.25303283 -5.6657085 -2.5021284 3.053835 -2.4589033 3.8945117 -0.009129509 -0.28740665 -3.9160295 -1.7048862 1.2410984 -4.426567 -5.6496367 -1.9430875 2.2279313 1.4820787 -4.368413 -5.720131 -3.3464556 5.8034453 -3.6252596 -2.9077456 -0.21406665 -0.5278001 4.8831367 -3.6531582 0.2389218 3.0454009 3.0528336 3.2652261 0.7069607 0.8970724 -4.8636456 -1.3345543 5.980999 -9.768785 8.879234 6.2202773 -0.20291282 2.6641326 6.1310754 -0.04092519 -9.461577 5.3170586 4.5464973 1.8950254 0.93755126 -1.2237945 3.1429071 2.578818 -4.509512 2.1358855 -0.11650346 1.559802 8.491078 -5.7896867 -2.80873 6.2314305 -4.860652 2.726187 3.5451374 -3.313305 -8.757643 1.2383535 1.0155076 -0.38272393 3.6149092 3.9304166 4.6076765 -5.0990753 -6.007904 -1.2937971 -5.615443 -3.429373 -4.0524817 -3.233615 12.683462 4.7724376 -5.016029 -0.20813718 0.050698645 1.4774749 3.0136597 3.0800102 0.0725929 -2.3734052 4.2806587 5.8762026 -5.988313 -2.1274226 3.0800972 3.2772171 -4.1236405 0.5871929 2.7836783 0.5265972 -4.0166397 1.6845255 0.5081794 3.0997381 7.5070996 5.1732516 1.0423663 -4.188362 -1.0341617 -1.8181751 4.290312 2.371954 0.8510486 4.0113516 2.622654 -3.819561 5.0425816 6.4753656 4.394873 1.8862315 1.5891693 -0.5094103 3.0951755 7.197544 0.6484321 -0.3561704 -2.4263206 0.093621135 0.7121279 4.666879 -2.1418767 0.22472462 1.0101869 -0.67437893 3.1906557 -6.0226574 -3.2085702 -1.1976079 -7.1332088 -2.6024816 -0.22059421 -0.07058946 -0.45223868 3.2078164 5.2760067 5.661651 2.9668288 -1.3349547 1.6288108 2.8654685 1.1148548 2.5647242 -1.9902834 -1.8214486 -2.0968583 -4.4625883 -1.2709514 0.5649843 -2.1905003 -1.8542093 0.62982166 0.38047546 -5.5685434 -2.2005806 1.1662387 5.2373405 3.3763657 -1.5512758 -0.2318857 3.336081 3.4985838 -5.8323636 -0.024469651 -0.3652206 -3.4961877 1.0998563 -3.3364036 -0.19906032 -3.5433471 -2.4398303 -3.133799 -1.5086752 4.0866795 2.0125473 -0.6772313 -3.0891109 0.24552318 4.821388 10.6154 -4.40054 0.9033666 -2.067717 -1.0250237 -4.4795637 -7.023458 -6.1715264 -4.852365 4.945188 3.667331 -4.354794 -0.6566968 -3.2558773 3.530951 0.22092181 2.6601532 -0.7895158 9.968424 -4.484748 1.280694 -10.275163 -1.2518264 -1.0925187 0.1388551 4.4665165	Ipratropium chloride is the chloride salt of ipratropium. It is a quaternary ammonium salt and a chloride salt. It contains an ipratropium.
5460845	-0.023468707 1.0637982 -0.9888609 -0.19525114 -1.230451 -1.7169343 -0.56278074 0.45448142 -0.9739185 0.84505403 1.1615424 -1.4116821 0.8450176 -0.5609551 0.23958066 -0.596226 0.88224936 -0.3613255 -2.6950872 1.4704008 -0.5401649 -1.1873223 -0.13256651 -2.0258105 -1.0477694 0.2393302 0.16185433 1.7951331 -0.6227703 -1.974675 -0.850955 -0.35337767 0.69937974 2.0413404 1.8221587 1.0086721 -0.30970323 0.7743859 1.1836951 1.1677907 -0.8526124 0.7111146 0.028751314 -0.24566415 -1.5723764 0.5405404 0.031614125 -0.13706648 -0.83205587 0.29858467 0.83436286 0.2801221 0.003516227 0.8287314 0.38247454 0.45329207 -0.4186974 -0.031909585 0.0650307 -1.0709772 0.109869525 -0.5294702 0.4707738 1.3351126 -1.7648845 0.9817108 0.873037 0.93629146 0.41127375 -0.51437205 1.2868464 1.4728647 -1.9029918 -0.40279603 -0.7706645 -0.5282013 -1.5795991 0.9527564 0.6525815 1.6531541 -1.03851 -1.0001464 -0.6082322 1.7189488 0.55192983 -1.0846429 -1.6787827 0.19231886 0.9312991 -0.20203693 -0.35865527 -0.37739027 0.17307226 1.1219801 -0.5945607 0.058975883 0.26738465 -1.4135963 -1.0071211 -0.090172514 1.0479048 -0.51760036 -0.9201334 -0.76626706 0.011144424 -0.2276238 -0.15678194 0.079110816 -0.0625076 0.62835777 -0.24323039 0.051572263 -1.3712399 -0.6550069 0.5035914 -0.4314819 0.06811485 1.3009491 0.68808496 1.5754353 0.3221038 -0.3626485 0.030027568 -0.25070256 0.053478003 -0.967455 1.537547 1.7540002 -0.97163403 0.18487474 0.9596435 -0.46044225 -1.49206 0.8661783 1.2839175 0.15382054 -0.14726138 -0.34991688 2.5174868 0.43395242 0.37023866 0.14354841 -0.015356142 0.8541593 1.9171981 -2.0177443 -1.786129 1.6267763 -0.53061104 0.11825793 0.24123889 -0.5351858 -0.9063251 0.42756748 0.35610974 0.68902373 1.2819645 0.81760454 1.3306094 -0.7577437 -1.8298266 0.044792473 0.23260584 -0.1987271 0.37912548 -1.4536086 2.657498 1.7538176 -0.9176337 0.060198702 -0.2527839 0.8842354 0.658021 0.5225192 0.21686009 0.09520135 1.7533836 0.6820631 -0.60852784 -0.91171134 0.82516074 -1.3097488 -1.9846307 -0.26163945 0.898143 0.936703 -1.576186 -0.32592127 0.24174532 0.29463553 2.0189354 1.1881529 1.1438929 -0.42207068 -0.15046069 1.0990036 1.9022466 -0.12444481 0.88229764 -0.29905373 -0.8176974 -0.17620057 0.47167253 0.83986974 -0.19087335 -0.5887194 0.9276194 -0.68322766 0.82419616 0.32733122 0.10670598 0.9978216 0.6149675 -0.6658374 2.2214296 -0.2580708 -0.7187114 -0.29614753 1.3737047 0.3283533 0.27905566 0.473567 -1.3175471 1.1033783 -1.9727621 0.6931695 -1.2115266 0.40400645 -0.45735136 0.7817541 0.50779784 1.4247249 -0.7661969 0.03798279 -0.11804273 0.035736173 0.6518774 -0.2109485 -1.1725725 -0.7207686 -0.15024437 -0.3132286 -0.7281189 0.3323713 -0.578281 -0.9460162 -0.015581325 -0.13660002 -1.210742 -0.03150221 1.4210135 0.06193331 -0.16982266 1.052621 0.0313761 0.3055267 1.2137785 -0.9355974 0.011136845 -0.77646744 -0.31226203 -1.1044372 -0.6251484 -0.56784433 -0.21854894 0.059718624 1.958501 0.24717584 0.7328977 -0.5272944 -1.1193937 0.52432114 1.0458715 1.061984 0.36406675 0.18494374 -0.41749728 -0.008562416 -0.56024694 -0.64539725 -1.2448463 0.4256722 0.3782749 -0.077935964 0.23052104 -0.45232219 0.054590367 0.39747274 0.16862115 0.32016665 1.6227139 -1.3554989 0.37645042 -0.5403364 0.08039856 -0.8025512 0.29718915 0.33582112 1.1481328 0.6102516	Glycyl radical is an alpha-amino-acid radical derived from glycine. It has a role as a fundamental metabolite. It derives from a glycine.
10212300	2.8415866 11.536693 -2.4247544 -6.256594 14.757328 -15.072374 -16.405598 8.65846 -15.237925 9.466834 21.118217 -19.253408 6.339164 27.724218 11.24219 -13.843761 1.8816882 6.138349 -22.54531 9.196349 -5.3074617 -5.9536095 -7.199805 -11.817598 -4.2386785 7.3539147 -3.0325665 21.210787 -6.2795177 -20.247597 -2.699325 -9.961481 4.070751 1.9429336 9.248779 10.180731 6.2953854 12.96428 0.10692845 0.78004605 -4.8561893 -2.8131776 4.0476713 -3.2008424 -11.834176 3.1220148 15.397124 -10.173746 1.7393948 -9.840342 13.816814 -3.3543053 9.93388 2.2119913 -3.7357187 -8.596569 -12.739406 -6.608323 -4.7377324 -5.5301075 3.528919 -3.993988 -4.311144 5.982829 1.3771325 8.690937 -7.1853 -4.8352532 -4.694242 -6.806515 4.583845 -3.503402 -4.080656 1.2079394 -1.6624632 -1.6259227 -17.540983 16.376057 12.04498 17.577934 8.064658 -3.0444555 1.3249862 9.000348 -7.2950025 0.6413714 1.5441167 -7.695065 20.602694 -6.8359785 -5.4689956 -8.730856 11.930952 -4.4922476 -2.4414809 4.653098 -0.015181765 2.0768876 -12.348717 7.884323 -1.398599 -5.475027 -7.727863 3.304797 -8.01846 10.952765 5.2325573 -10.864526 10.52375 13.704468 -7.13564 -0.73550594 -20.550856 -14.985279 15.481911 5.010954 3.797796 6.8140717 4.8126965 21.092863 17.008253 -7.78259 -4.655873 5.922632 17.560808 -37.544064 19.820559 18.276234 2.417971 11.830671 12.024771 -9.869444 -14.876675 2.1450195 16.570127 10.228943 1.3549689 -11.442043 10.832591 11.462959 -6.876181 12.477932 14.324169 4.636327 27.609829 -16.012396 -7.0934167 12.686938 -13.461679 -1.5230047 18.766453 -14.490653 -30.162735 4.314543 -7.6846375 -0.28303593 -3.4716825 4.9893494 18.745235 -12.285439 -0.81594896 11.258629 -10.061676 -9.178726 19.738523 -1.0617983 17.929142 16.10857 -1.0718311 1.1919887 7.8255296 11.58543 11.228504 6.401607 4.9323297 0.53152514 20.14224 -1.4356112 -17.894754 -2.3199804 12.8570385 2.280199 -16.912577 -22.463453 11.302123 -1.602989 -25.476568 6.1486664 -6.7178884 2.0931964 28.645786 7.282958 -2.1044755 -3.1269932 -2.2329087 -0.083094016 6.949058 1.5060369 6.5537844 4.5598683 8.12564 -18.729464 1.1377655 -1.4458265 9.6276455 1.3410347 3.3838458 -16.637764 15.301581 -2.0448465 -4.934683 13.01158 9.844247 -1.0682907 5.1303654 3.1951847 0.28506026 3.9372725 1.2863381 -9.46359 8.140379 -7.855604 -16.407568 -10.165756 -16.46489 -2.500863 -1.8566383 -10.750755 8.54444 -0.11546297 12.341242 16.060064 9.741617 -6.497647 0.2915085 -7.0875034 -2.5152981 -2.4402122 -11.731185 -7.0127187 -5.1383653 -18.023577 -10.449924 -2.301787 0.08595919 5.3536806 8.43639 1.6565048 -11.104619 8.205844 4.8232794 26.432844 13.400551 -0.6928969 -3.5391643 -2.5818837 11.343015 -4.1979637 -12.111701 -24.26852 5.6793246 -12.413734 -17.310297 -3.8176222 -4.1706595 2.579469 2.2509618 2.9957151 6.5642347 5.9014993 -1.2456619 -9.297884 8.476588 21.986467 9.530839 3.6910126 5.189732 16.599842 1.7423694 -9.027762 -15.4908285 -5.541713 -12.698395 13.110328 9.228972 1.4141896 10.702871 -1.4766232 8.509785 7.5464306 7.2842674 10.8618145 12.321662 -5.592931 15.061911 -10.366175 -1.780115 10.787627 9.813218 8.0220995	PoPo-3(4+) is the tetracation of PoPo-1 dye. It has a role as a fluorochrome. It is a pyridinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.
45266568	7.53371 19.105192 6.003745 -8.363835 3.9166093 -25.147465 -3.8452172 14.937694 5.7338915 12.781042 16.982876 -13.511205 -1.6524143 7.1199336 5.216414 -10.685984 4.660196 -2.3151817 -30.426609 12.305185 -21.87917 -18.605856 -18.906443 -15.407069 -17.45487 6.029149 4.8597193 17.322914 -7.92201 -15.657461 -1.2459022 -2.7545633 1.5453787 15.55484 18.905903 8.393215 4.006143 17.021173 -0.17470504 6.1551294 -13.149227 1.1058688 -3.7934394 -8.121547 -16.42071 1.408438 8.838549 -0.3730437 -4.189508 7.335632 23.101128 -1.8758411 12.322369 10.265471 18.932076 -4.34868 3.9195545 -2.1886406 -9.418425 -11.661029 5.637197 -10.943215 9.605428 12.69153 -5.333125 0.38114414 9.401741 2.3396294 4.900925 2.3029022 0.6316389 9.052195 -20.635754 5.8012705 -2.5349216 1.2917912 -19.820417 5.573217 6.2174015 7.0558763 -8.941725 -10.717946 -2.5469935 7.797536 3.2170942 -3.985089 12.11622 8.546734 15.361175 -7.125469 -5.0851707 -1.6412865 4.5635076 4.7680864 -8.790513 2.4367049 15.516388 -1.4487458 3.8331776 2.0686102 9.535516 7.422969 -10.159042 -1.9741142 -2.474114 -5.1411524 -1.3029857 -2.8142407 6.3903694 21.00488 -17.884487 -6.9908633 -12.089593 -1.6460252 15.488719 -0.23459044 -2.1943295 0.52489054 13.61543 12.329058 17.51408 -2.8302119 -23.808561 -0.5717696 10.890706 -22.217194 29.30236 16.310238 -1.518803 19.276396 12.960001 1.1161373 -18.76951 18.411556 23.668161 2.101151 7.1458554 -0.04191187 27.312614 15.106881 -0.8155863 -7.117298 2.693506 16.667944 26.428585 -23.132334 -3.7997484 24.903936 -20.308289 2.3083167 13.263314 1.1660253 -22.937347 1.450113 -3.0690746 3.4595532 17.600094 19.274183 20.832157 -10.779022 -13.452618 2.850114 -19.372044 -11.791697 6.980149 -13.096125 26.965336 11.499483 -19.363894 -1.7717944 5.805582 12.544086 10.829666 -6.062174 0.8603794 -8.303813 23.181658 12.292434 1.0364093 -7.305241 2.2438912 -0.5492897 -7.751793 -2.102613 10.519041 0.23498145 -3.9963164 -1.5911841 3.4681952 -0.3240996 15.085991 12.963315 3.6349256 -4.1640573 -7.312623 3.4653568 3.972496 -3.7389932 -3.5007446 -2.0630574 -9.604437 -10.397784 11.042028 18.632444 1.4263723 4.504492 4.0905795 -1.8618631 14.285495 13.973961 3.439239 1.4166784 -1.3086209 4.809666 -0.53527236 11.643869 -4.580591 7.4068003 12.768932 1.0086486 -2.154388 -7.8746114 -9.284478 6.9749928 -16.29135 -10.460819 -3.4249582 1.1431386 -0.053270303 -1.1267303 -0.9909154 14.119104 -6.8046227 -6.7420025 3.4679098 2.20849 16.773842 -5.542604 -1.6037296 -5.0486994 7.9322944 1.7415798 -1.1034472 -7.4171906 12.342288 -2.1597123 2.6842887 -5.2192802 -3.9671686 -2.025496 13.89834 7.8263817 5.8404074 -0.04443249 -3.4612625 8.239926 4.1125965 -17.922684 -2.873941 -2.5554044 -0.84851974 -7.94516 -2.7339141 -2.9825494 6.2033963 -3.0200617 5.6099896 5.1247168 9.944494 -7.1553545 0.5093408 5.977537 14.122959 0.3420932 23.13453 2.7113416 0.251111 -12.768238 -0.57923114 3.6128566 1.8391125 -6.675801 -9.005891 1.0875787 13.637495 -9.519902 -0.99755794 -6.5506043 7.5704036 -5.2182927 18.58556 0.48321554 14.940228 -8.356747 2.1812534 -17.827019 -4.8848653 8.80585 6.586232 7.2238874	2-methylacetoacetyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 2-methylacetoacetyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 2-methylacetoacetyl-CoA.
442584	-3.1795259 7.177032 -0.44534045 -2.9278116 -0.79014164 -20.252377 -4.5038114 2.1401844 9.212227 4.2913947 6.2469645 -12.372578 -6.525002 18.58462 10.603658 1.1251013 11.816244 -4.8472066 -29.211447 11.806135 -7.5007668 -16.503378 -5.4507027 -8.733919 -3.8965862 1.6816357 0.8649404 13.824472 -0.7622754 -4.053705 2.3483336 -2.3523753 9.049377 11.043843 13.683893 2.7833977 -1.8453966 6.650779 1.9572301 -3.634058 -10.1915245 1.9625516 -2.776592 -6.584079 1.2823248 -2.0833004 9.49228 -0.94206154 1.7460653 22.875134 10.513781 -2.586677 9.642198 4.2257967 7.4886365 4.3457484 -11.453705 2.1904368 -5.6011505 -3.3751664 -0.38922602 -9.477081 -1.4423869 5.37656 -3.1086254 -3.3322036 5.1912694 8.048425 -2.6342251 -1.2922413 4.578704 -0.27613544 -5.2458205 3.2537882 -1.3164904 -9.532268 -16.816399 20.55777 9.267388 7.502298 -4.3358636 -11.126763 -2.72461 0.6265895 3.1197007 -2.608879 5.349708 -2.333948 15.551645 -7.436701 -0.54804856 -8.858507 -1.6758462 -0.12630498 0.6748413 -0.23932593 6.891944 3.625054 -5.130753 -3.33454 6.5845804 -9.566997 -17.713713 -2.4491568 15.435287 4.28204 -1.2620596 -0.26036522 4.27296 -2.2377515 -10.705315 3.0115607 2.8507228 -1.5662793 19.457575 -12.274773 -3.6881113 -0.13909915 11.57244 13.058439 11.147442 2.3941805 -14.213804 -6.9115725 11.519349 -18.023243 13.668875 11.403831 -16.154785 7.3636794 0.6380075 5.4958625 -15.792269 8.12742 26.150887 9.407575 2.9459376 -6.6624174 13.243916 17.750319 -7.13539 -3.0635068 1.5041499 8.829707 23.530474 -9.086527 -6.6565948 10.667744 -16.281946 0.72367126 15.250863 -0.8364707 -22.687782 5.2355742 -5.381709 6.728245 19.75242 7.106164 9.267858 -12.205079 -14.668904 2.319186 -5.137418 -5.294726 12.359627 -5.952999 31.033865 9.642959 -8.027166 -7.4547577 3.3730948 10.614661 12.591322 -5.4583607 -0.5329901 0.82918155 11.036362 7.6152267 -5.412524 6.469592 -3.6772559 -2.6952496 -17.733519 -3.9753623 4.323833 -5.822445 -0.38288683 -3.1584492 2.225229 0.9588114 9.2698 3.330081 1.6462997 5.4484663 -8.914937 5.8050065 4.767953 -1.7662779 -1.1182113 -1.3084949 3.8375883 -9.14288 5.8641653 11.758317 2.3067718 -2.10928 -2.257433 -2.6591904 5.616712 7.03142 -0.07472303 5.807901 -5.6904707 -2.7315383 -0.62684226 7.024185 -0.5314754 6.5935383 0.98842436 -9.720638 1.2845579 -12.453509 -5.4035463 4.8254147 -7.514097 -9.813351 1.5541872 -3.277984 5.009225 -5.566959 7.986445 9.014347 5.2693686 3.0876594 -7.457925 -0.44893327 4.3270617 2.021839 -7.851926 -7.9153757 -2.7412915 -11.46518 -9.684874 0.37462515 10.260599 0.768357 3.5346801 -4.085571 -3.4632587 -0.36732298 4.1532054 9.429021 -0.5529556 6.739997 1.1472224 4.9592786 4.1107154 -18.343754 -3.2799501 -3.055655 -5.4097924 -8.5836115 -2.8542712 5.562973 -8.246058 -1.8005185 4.2840357 3.3633664 6.963574 7.061466 5.854198 -2.935452 -1.0756311 11.871712 20.04072 8.510385 6.3848615 1.4191872 6.46351 2.75296 -9.9035635 -9.222605 -4.55242 6.466243 12.386905 -13.030573 -2.972517 -4.859794 15.621545 5.6764345 0.8601122 -4.2680397 20.451914 -2.5203888 4.6909723 -15.259731 3.5104828 -6.956283 7.878703 6.137169	Carlinoside is a C-glycosyl compound that is luteolin substituted at positions 8 and 6 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has a role as a metabolite, an antioxidant and an anti-inflammatory agent. It is a tetrahydroxyflavone and a C-glycosyl compound. It derives from a luteolin.
71296233	5.7063704 16.273693 6.140292 -12.094916 2.2409327 -19.821028 -5.11715 8.867494 -3.7056327 9.145848 13.413086 -14.932419 -0.605865 0.31794253 -0.09280699 -7.278901 3.882344 7.8343797 -28.534481 5.195277 -11.430867 -12.110052 -2.9242241 -22.163332 -11.570117 13.258579 2.1213026 19.107199 -9.548229 -12.907849 1.4680368 -9.432559 -2.5616434 13.9437275 24.235529 10.129129 -7.588014 26.563316 -1.7691113 11.909715 -9.544889 -13.88096 -4.1157107 -7.1257973 -20.050344 1.9259083 -2.8920476 8.638091 -4.013556 18.45613 19.389849 6.467997 15.80443 9.428307 16.563635 -12.822375 -0.4302465 1.8704433 -3.4087913 -7.3102565 0.7671582 -22.448536 2.2540803 24.876417 6.0161786 2.3199992 2.6363955 -0.5344677 8.4691105 -9.7999115 1.6473861 0.48022488 -14.402831 11.481328 -3.3158255 0.094378516 -12.36073 17.137085 4.2466474 5.0233674 -13.947945 -6.94791 -1.3660501 13.961937 4.7760158 -0.71994436 10.8380785 7.4733357 24.70386 -14.002193 4.401112 8.257616 11.29511 -1.73624 -1.9762801 -2.8935764 10.393689 0.36044994 10.904715 9.300079 14.4811325 7.773208 -15.597758 -2.1147146 -12.319134 8.854557 2.9493613 1.4286244 7.8104553 17.96866 -12.442733 8.903996 -14.024068 -4.0957446 8.359117 -1.9073179 -7.9228277 9.600395 16.73059 18.126991 26.704365 4.773533 -14.926597 -2.6825013 11.581908 -36.96469 21.927065 25.766481 -4.9905343 19.34381 19.745075 -9.681263 -12.849038 13.863108 24.83786 -2.7981274 11.223548 2.4728348 29.84775 8.902385 -13.070514 1.2973827 1.8638942 8.75242 29.39007 -29.807344 -10.647887 26.845871 -20.88109 2.7879798 10.166945 2.4015312 -19.384632 4.9182234 -7.729403 8.976108 18.418634 23.285492 35.392326 -6.179176 -26.976517 7.1038427 -13.576772 -12.463192 16.371204 -0.9954361 23.17419 19.67414 -15.688253 12.32582 12.629606 21.499487 0.8859104 2.1565335 -4.649592 0.05762382 29.137535 13.158308 -18.750725 -18.886932 -2.9960124 3.982997 -13.159307 1.7961426 12.446164 4.8679085 -0.9624169 -2.6509798 9.714101 13.19346 6.6616864 27.011791 -0.5618544 0.40426004 -0.25828406 6.1491513 6.408558 12.243634 7.322418 3.8937314 -11.306492 -1.7112368 9.176167 11.548521 7.393087 -9.828426 0.9593924 0.15927047 3.5158095 7.1211815 -7.18988 -1.2880028 5.940093 -16.3893 -1.8391914 0.62645525 -9.94985 -4.075386 20.748487 -8.730472 -7.971558 10.082629 -10.820645 12.931366 -32.681984 -0.7754411 -14.108398 0.73333627 -8.266354 11.745032 4.9678044 6.330851 -7.5897756 -8.768058 1.7278209 1.7726252 27.63308 -2.2490013 -14.235869 -3.6796188 -3.883373 -4.6593676 4.510014 -5.9545345 9.852282 6.7271237 2.2823274 -5.5166936 -6.490262 13.929885 12.909378 -0.28268898 -5.0356226 4.9150734 8.275465 -0.53603804 11.399078 -19.454975 -14.683469 -4.729385 1.7934799 -11.523619 0.1673939 -8.254204 12.543654 -1.262001 5.4543123 -8.473259 17.278433 -7.272658 -9.186402 -4.255219 3.97686 3.0463276 9.14562 29.303057 -7.0216784 -12.476339 16.744652 -4.0346246 -6.232867 -2.4619715 -7.549866 -3.6220694 19.756044 5.261418 1.7363673 -9.878908 14.68425 11.070708 15.449247 1.5870471 19.181194 -2.6298528 9.675639 -16.872736 6.2735486 -1.5262423 10.086168 10.357533	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol(1-) is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a phosphatidylinositol 34:2(1-). It is a conjugate base of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol.
11558	-0.52813786 1.4601701 -1.8084764 0.72053325 -0.8067571 -2.4067361 -2.4053957 0.507611 0.593009 2.7213278 0.5570547 -1.2017905 -0.5645262 3.497002 1.6868447 -0.83018994 1.3683022 0.023937361 -3.7271736 1.0659518 -1.7302407 -3.8045197 -1.8686703 0.55217695 -0.47913417 0.16273117 -0.5293652 2.152099 0.38665217 -2.111051 0.35487366 -1.4543772 0.52835774 1.4751111 2.0476673 0.63657695 0.10757825 1.2447495 -0.7898361 -0.61785775 -0.5401552 1.4175954 2.1315536 -1.6788334 0.08318864 -2.0758164 0.60488904 -0.76586926 0.19657402 1.8567553 2.5134194 -0.3116678 2.786754 0.11910701 0.33972353 0.80853885 -0.5778913 -0.83122474 -0.3858053 -0.0795049 1.5582279 -0.99227715 -0.8649988 0.89655054 -0.5771462 0.16927172 1.236984 2.2532837 0.30518782 -0.52059877 -0.1912624 0.36836857 -1.8229697 0.21190055 0.7577051 -1.4015609 -0.60893804 2.72364 0.65917665 2.0422623 -0.7131346 -0.36210063 1.5421797 0.9554689 1.1078097 -2.0333045 1.1088653 -1.2785223 2.5113168 -1.264688 0.06423547 0.31979594 0.21594986 -0.094991624 -0.96715486 0.6845105 -0.19635472 0.8390476 -0.68606937 -1.3280951 -0.73438776 -1.7678759 -2.085018 -0.33650666 2.0026946 0.75600606 0.3162053 -1.6713786 -0.5952775 0.16760716 -1.7768134 -0.8912077 -0.9069192 -0.3592611 2.1379898 -0.47854266 0.21326348 -0.27020773 1.6600236 0.954204 1.1237077 -0.14245623 -1.7282844 -0.76626694 2.1645923 -3.2358372 3.185654 0.98335564 -1.2475758 1.9738185 2.2219348 1.4204879 -1.994558 1.0254478 3.2283237 1.1988702 0.6132832 0.8401658 0.45113692 2.383101 0.14801395 -0.61325467 -0.46948603 1.4264545 2.3122625 -0.7039011 -0.67752755 0.66478014 -1.789928 -0.73835206 1.2251606 -1.8531601 -3.8617308 1.1101846 -0.67285043 -1.0007417 2.3693151 0.43671256 0.7123135 -1.3841374 -1.0309424 0.74071383 -1.0130808 -1.3658874 1.6942431 -0.35792625 3.2918582 1.5770614 -2.8182857 -1.0235763 0.5577164 2.2335227 1.0723277 0.17515932 -0.0028336197 -1.1398075 0.41069576 0.36937335 -0.20635681 0.8689017 0.24755582 1.0181026 -2.3651328 -1.3267965 0.7986898 -0.68776286 -2.5646415 1.55322 0.76230705 0.13823812 1.008378 0.60697603 0.11830594 0.61841714 -0.2769079 -0.4702239 1.9063524 0.46243173 0.19908841 1.3984826 -0.5386109 -2.7229147 -0.04010156 2.510698 0.23069945 0.9527531 0.41859755 -1.8400669 0.8905317 0.32133603 0.23404956 1.0071034 0.737663 -1.6387827 -0.022540625 0.15425262 -0.5085766 0.12910493 -0.7583785 -2.0055025 0.23556367 -2.3744745 -0.9289377 0.16397646 -1.1728703 -1.4940848 -0.47334018 -0.2695224 0.32407844 -0.2232072 1.1514518 1.7495791 2.086906 -1.1313047 -0.36534178 -0.45075393 1.3233008 -0.45965785 -1.1331122 -2.6642082 -1.6025496 -1.4153395 -2.2657955 0.38821235 0.016636819 -1.1001029 0.5262765 -0.3692158 -2.3187287 -2.6528552 1.7715286 1.5486965 -0.6219815 1.6795135 0.79424036 0.6654238 1.977296 -1.1953235 -0.6026009 -0.41172433 -1.468259 -0.42595088 -1.511759 0.030635595 -1.8879335 -0.4735245 0.6748398 -1.3575065 0.6576026 1.2629976 0.6992432 -0.7098538 -0.7766419 0.11911699 1.88603 -0.54739285 0.6941018 0.8889302 0.511246 -0.026176617 -3.033668 -0.5761888 -0.009452 2.9137352 1.9672029 -1.104603 -1.9814501 0.47234365 1.9541879 1.2035311 -0.81838083 -0.15226157 3.0215757 -0.40924844 -0.29032493 -2.6519125 1.7584612 -1.507048 -1.2833312 2.0963306	Beta-angelica lactone is an angelica lactone and a butenolide. It derives from a but-2-en-4-olide. It is a tautomer of an alpha-angelica lactone.
445468	5.6887445 11.388857 3.6931777 -11.159887 5.8389034 -11.199781 -5.181456 12.023121 -6.999843 6.0909867 10.660553 -13.891558 1.7669709 -5.938494 -4.2566924 -6.930987 -1.1524768 10.40656 -18.616379 0.3424711 -10.646378 -6.6769714 -0.9236988 -22.019897 -5.888811 12.104759 -0.7423749 15.422824 -11.419312 -10.46273 1.8204876 -8.076367 -2.2535827 10.752599 13.191866 9.096034 -8.814774 25.729345 -3.4793694 11.001858 -6.0296564 -13.280392 -2.80769 -7.1971126 -19.926868 -1.0124961 -3.7618887 6.7770357 -1.0771999 11.455879 14.101814 5.772316 9.814754 10.054338 10.050426 -13.685474 3.5890174 -3.9296105 -1.8643358 -7.4906144 -4.2181816 -18.577894 4.995605 23.270737 9.036965 1.7727695 -0.05245997 -3.25997 8.878283 -0.5667349 -0.67616826 -0.6507726 -11.482058 12.008 -4.3419085 1.2837226 -5.1764345 12.102543 2.771959 4.765068 -12.5140295 -4.100351 -0.46551222 11.50731 3.350517 -0.42999792 8.73476 8.263582 23.418844 -11.558079 3.5677285 11.170702 9.7261915 -1.5468048 -1.1924558 -2.0552232 6.967951 -3.20916 12.577398 13.367319 11.689574 10.085037 -9.195515 -1.6387085 -17.012245 7.065445 5.3680887 -0.13908385 6.0545287 19.014797 -9.109157 8.014445 -15.206443 -1.7122087 4.6205974 -0.30608952 -3.5103607 5.2421355 11.23966 15.025108 20.84714 6.381274 -16.708342 -1.4346665 7.3830094 -27.243563 16.493015 20.170134 3.9643028 14.101131 21.261148 -11.486239 -8.604912 11.419412 15.778281 -3.4289067 8.912934 7.0259423 25.69703 2.155729 -11.698144 1.3148462 -1.1720521 8.962041 22.141628 -27.709482 -8.954264 23.766485 -17.250364 4.323212 8.978769 2.2200089 -12.811051 4.077829 -10.89219 8.983596 14.563402 21.852856 28.295633 -3.017598 -19.710323 2.589802 -14.438618 -13.210746 13.916299 -0.26477623 15.227858 16.613403 -11.15018 13.001705 10.599176 16.792519 -1.3690972 0.66739184 -5.121866 -3.4263687 27.5054 10.07855 -20.879957 -23.28408 2.2469 2.1214805 -8.977475 1.7193586 14.166079 9.061758 -1.7298563 1.260585 9.473337 14.425125 5.857205 24.580114 -3.4371784 -1.6126361 -2.4773521 2.2488918 2.6663513 12.532491 6.7333817 2.6206186 -16.202028 -3.667972 8.129497 9.157956 4.6967115 -11.347173 1.2099581 1.6749246 0.01378262 4.890061 -8.3624115 -2.8740346 8.373792 -15.811581 -0.9350062 0.7083954 -12.746035 -2.164298 18.616982 -4.695533 -7.1167526 9.157094 -10.333894 9.907946 -33.103786 1.8828509 -10.417903 1.2695042 -11.313215 11.658312 1.4207075 6.1750865 -11.705027 -9.618604 1.4061321 2.9484682 23.786932 0.2115368 -8.4711275 1.733835 -0.15624908 -3.7558663 6.742933 -5.1037397 8.053221 3.7382846 4.6472383 -4.8274393 -5.23367 12.715903 10.90572 -1.9107826 -1.7489777 1.3122361 2.836405 -3.689711 9.5112915 -17.458431 -11.105626 -6.8338933 3.8797605 -10.695704 -0.03356596 -9.155293 14.271742 -2.2968953 0.96069914 -10.819347 12.907989 -7.1142592 -9.608268 -4.6620307 5.8660645 1.3850356 5.5299745 22.195448 -8.559971 -13.380596 12.301964 -5.3526673 -6.2076087 -5.261691 -7.5789013 -5.2925434 16.390364 4.6039057 4.8129025 -4.1866016 10.917329 7.051481 16.24579 2.9223814 12.398906 -1.9201373 8.5864105 -14.524855 7.249377 -0.09292787 7.5813503 11.553639	1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are both specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a tautomer of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
157103	1.1463566 5.487284 -4.75389 -1.8557136 -1.3831654 -5.4196587 -3.674242 2.5506496 0.62652934 1.1633582 6.102861 -5.7589717 1.3199277 12.463933 4.967753 -0.58465683 8.293597 0.39131874 -10.8842945 4.0982347 -2.0597162 -6.0043573 0.20172796 -4.3467803 0.49704096 -0.8089199 1.0635791 10.885421 -2.1325853 -2.3849654 0.015169218 -1.1951863 4.8727455 5.532497 2.5940118 4.228829 1.7022206 1.9706249 -0.48354244 -2.6838794 -0.8043715 1.6463557 1.5657854 -8.097446 1.0064431 -3.7495394 7.7272954 -4.8649855 2.5941277 5.203848 5.4544907 -0.75967425 3.838545 4.829287 -1.7544014 3.2183862 -5.2329874 -4.1165147 -3.240756 -0.7215995 -0.67142844 -2.0871365 -3.020658 2.8205724 -1.8442016 -1.2892425 0.57603216 6.13332 -2.0316322 3.2885406 2.6813068 -0.5922117 -1.7429299 -1.0031099 -0.3148043 -4.975487 -6.0975003 9.085587 8.509715 7.3669395 0.9601968 -4.2724223 0.55802083 1.0280546 -0.8003545 -2.7249305 -0.8401878 -5.615646 7.8516245 -3.7850022 -1.7239054 -4.7270575 -0.5392375 0.5560862 -0.04752711 3.4204285 1.0905433 2.7062552 -4.857505 -0.36253372 0.15984125 -10.317154 -8.263602 -2.2001677 5.2686443 1.9980528 -1.1144638 -3.6715472 2.059409 -3.5636947 -3.4219706 -1.4708459 -2.451575 -2.6439736 6.3097477 -5.0858526 1.6027002 -2.3582082 2.2144217 7.1408057 3.6341052 1.1650102 -4.8018303 -3.3011496 8.471839 -7.4571047 6.2517834 1.4868855 -4.0065136 3.6489475 3.1966166 1.4390291 -8.672548 0.26508307 10.456832 4.84541 -1.2123413 -2.3018274 3.0972562 9.704078 -3.4150088 -2.3141904 -2.9445906 5.7921133 7.823611 -5.5947657 -2.6652389 1.1103368 -6.925833 0.89472836 7.187713 -3.9563298 -16.14664 3.5659873 -2.397328 0.03912938 5.5861716 1.2913013 -1.1258533 -8.482763 -3.902227 2.0202084 -2.0476365 -3.6877794 4.803991 -2.3245945 10.522915 6.580844 -2.7307045 -6.3051233 -2.7312038 1.4515431 6.07176 -1.7128903 -0.4070045 -2.250032 2.7768455 1.953064 -3.1519048 3.8763387 4.634747 -1.7847977 -8.399287 -3.399594 2.5895069 -2.8571827 -6.245761 2.803878 0.47861528 1.7549626 3.92186 0.72664225 0.6810687 -0.5200001 -6.302774 -0.9240285 3.422275 -4.112027 -0.13362032 -0.22272176 1.6609709 -8.79192 3.1400588 4.881629 -0.5558863 0.20156617 -0.5311509 -2.9218924 6.0894628 1.805699 -0.89106673 6.935118 0.37564227 -1.7083356 2.7496245 0.09784972 0.3071622 2.7549324 -0.099941745 -3.5145211 2.0913017 -8.028531 -4.6426563 0.23671173 -5.495573 -2.8258636 6.20625 -2.883845 1.9968537 -4.545026 5.7882385 7.532864 3.3942084 -1.1572039 -2.6667933 -0.15299323 -2.8078027 -0.30893385 0.9511075 -4.20309 -0.55081797 -6.769921 -6.1488657 -0.5488349 0.97617924 -1.7099549 3.015816 0.18897134 -1.6866416 0.24370658 1.0837047 6.603217 2.3390474 0.059186712 -2.6937358 -0.6521787 4.7077103 -6.3028917 0.48943117 -4.1095405 -1.1212378 -5.165901 -4.9332814 2.5499995 -7.428368 1.010411 0.76308954 0.84780014 0.7668172 4.7937007 4.2891355 -1.8796765 2.153728 9.368315 6.2500706 -3.5928738 4.947409 6.1458917 1.1961286 -1.7360654 -11.769351 -5.9445653 -6.178105 6.5988173 5.71523 -6.3879805 1.4527326 -0.163742 8.084809 0.85884297 0.40310633 0.9168017 7.9373817 -1.287973 0.5457194 -6.5058017 3.7991142 -1.8799977 1.068409 3.9919014	(2S)-2'-hydroxydemethoxymatteucinol is a trihydroxyflavanone that is demethoxymatteucinol with an additional hydroxy group at position 2'. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It derives from a matteucinol.
445037	-1.4203491 2.5309763 -1.0353662 0.328134 -1.2072152 -7.072827 -0.9934076 0.5036921 4.1165423 2.3430433 -1.4604706 -2.3496077 -2.048986 3.4410176 2.2710383 -0.22132915 2.240871 -2.5491397 -7.15046 4.6525383 -2.368361 -6.6072927 -3.0185094 -2.5187495 -2.070483 0.77936167 1.321379 1.958364 0.18494512 -2.5851164 0.7212453 -1.2579104 1.5481976 3.2756467 4.5072107 1.6053228 -0.34372407 2.8648233 0.3960943 1.6850634 -3.8834212 2.308909 1.0065216 -0.25617898 0.038822994 -0.84292424 0.4582509 0.20918891 -1.6802368 6.03717 4.086012 -0.69905114 3.8913732 0.84292173 4.3028007 0.8508776 -2.2741532 1.9883792 -0.44037467 -0.22982469 2.3035634 -3.8993897 -0.73389477 2.6458168 -2.9681153 0.7111651 1.8309523 3.5961158 -1.2246492 -1.6853073 1.9726694 1.0785477 -2.8854642 0.061293393 -0.108476 -3.1143057 -4.6745615 3.8288705 1.9677022 2.5449324 -1.6870873 -2.6141129 -0.11619146 1.1813447 1.9725157 -1.8321713 1.532064 0.5739579 3.330441 -1.0921031 0.15472515 -0.0679107 -0.3836321 1.6437107 -0.2797197 -1.0971242 2.5425115 0.6144914 -2.1015248 -1.4969429 1.9773751 -1.891747 -5.2559433 -0.27651745 3.9421077 0.351214 -0.6311876 0.7644783 -0.31976315 -0.7819911 -1.8020734 1.7135774 0.60292107 -1.0858964 4.267505 -3.2444386 -0.1749985 2.0965989 3.7676198 3.442351 3.4701002 -0.28767455 -3.7718391 -2.8645027 2.2033162 -4.627618 5.215535 3.1207826 -4.437812 2.3477342 1.836715 3.489222 -4.560543 4.0111713 7.9887347 2.1036088 1.2117305 -1.3933626 5.7896643 5.293501 -2.1715934 -0.20653039 0.5194663 1.1846433 7.296349 -3.6471722 -2.5506907 3.1426964 -3.7005196 0.699477 3.2755396 -0.82040286 -4.5382557 1.5341648 0.97716117 0.83992994 7.303272 1.7501274 4.596554 -1.7921591 -5.6554093 0.57075053 -1.7216724 -0.020869926 2.1235445 -1.7164764 8.720458 1.9520084 -4.836061 -1.2404625 2.585553 3.108358 3.9372158 0.254735 -0.42426854 0.90843344 3.907149 4.6103463 -0.5042913 0.7961723 -1.1958781 -0.27529097 -4.9019103 -0.72760135 0.8185614 -1.7398686 -0.94099814 -1.482499 1.3936058 0.20551878 2.474175 1.2876797 1.0373391 2.5866592 -0.66478956 1.6838218 2.0761483 0.27851084 0.95478696 0.51984173 -0.69365305 -1.9810786 1.1019434 4.480441 0.48757687 -0.034930103 1.3475637 -1.139712 2.0939841 3.1880898 1.0151186 0.9637013 -1.64206 -1.2427571 -0.40946287 1.8240366 -2.0604463 -0.5685036 2.2803183 -3.948906 -1.106658 -1.2015004 -2.4333482 4.1713724 -2.1802144 -3.7252157 -2.6840749 1.8453435 1.0163798 0.21228352 1.9485663 2.5100768 1.4238913 0.30764323 -0.84285563 -0.47732273 2.7484508 -0.00537402 -3.5433156 -2.3697066 -2.8021119 -2.1696007 -2.6095812 1.0818298 2.664238 -1.0548131 0.7338865 -0.94854367 -2.1292145 -2.4672377 2.317194 2.1524186 -2.7463772 2.7105458 1.7367221 1.961955 1.8359908 -5.13418 -0.60986185 1.715624 -2.9241035 -1.8333024 -0.20293877 -0.5983587 -2.2749627 -1.3526753 2.6938655 0.54075426 1.9469736 0.37576252 0.9949768 0.52842116 -0.26919115 2.5329726 3.8741472 2.9935503 0.35149908 -0.46998656 1.5573566 1.7271708 -2.029659 -0.039810687 1.8091326 1.0985028 3.8672583 -3.979122 -2.0685294 -0.9067921 3.140002 2.0513175 1.0523292 -2.9132528 6.2190614 -0.40671363 -0.24603634 -5.9921713 1.7031327 -2.817855 2.6947181 2.9846785	4-deoxy-Delta(4)-beta-D-GlcpA is a uronic acid that is beta-D-glucuronic acid in which the hydroxy group at position 4 and the hydrogen at position 5 have been eliminated with the introduction of a double bond between positions 4 and 5. It is a uronic acid and an alpha,beta-unsaturated monocarboxylic acid.
439518	-0.69158465 6.882785 -0.533373 -11.579102 -6.1991363 -13.554264 -0.3999499 1.4132212 -5.8261824 -0.64013433 6.2536798 -13.116348 0.3037157 -1.2885662 -2.9607167 -4.558666 -2.3572288 -3.7309859 -12.590788 6.612201 -12.994423 -8.616774 -2.4162488 -8.912541 -7.9014297 0.5690762 6.1946507 7.7216153 -4.537103 -8.823947 2.6780517 -6.071153 -2.4737012 10.545529 7.578188 7.8215637 -2.7094116 4.2948327 -2.9251513 12.711739 -2.8493285 0.015047599 -4.5280523 -2.9480782 -12.849731 -1.3740343 2.21885 3.4419715 -2.416855 9.702305 9.672693 4.861192 -0.49061394 5.9829845 6.593702 0.7096515 8.209802 3.429147 -0.7902721 -5.5068817 -1.237889 -9.56167 10.835496 9.634747 -8.895536 5.432134 10.930471 7.0971394 -0.45721543 -0.47435215 -0.07796636 11.51917 -12.723378 -2.79332 -5.4788275 -1.6489431 -8.411243 0.50019664 2.2559686 12.416169 -10.475322 -3.317327 -5.092538 10.326193 7.2763996 -8.283976 -0.5286948 6.113597 11.359577 -0.36987084 -3.4059126 -2.4124885 -2.7242317 6.4949694 -1.9920256 7.989995 0.6182201 2.3882594 -7.734295 3.4877672 4.6182485 0.060723037 -4.54194 -5.706563 0.7431349 -6.697877 -8.783313 2.261711 -4.128118 7.494585 -7.3500657 -10.23033 -10.147815 2.0041382 1.608421 -2.4175863 2.6037216 9.576739 3.0463674 8.287675 3.2799654 0.052189045 -6.211396 0.055780992 4.355438 -10.157012 15.44266 15.418959 -2.0552664 0.96484923 14.978959 0.7516959 -10.46907 7.315087 7.5907326 -4.038387 -5.0146475 0.35901123 17.790226 -1.569433 -4.73639 -4.91946 -0.96076775 7.2345486 11.442978 -16.61501 -3.0254784 4.758001 -6.2148457 -2.2032044 -0.08354148 -3.1287134 -10.171756 6.654759 1.4263473 -2.253971 6.55654 5.3803496 8.645945 -5.4613423 -9.613885 0.90635556 -3.1159194 -10.053459 0.6009584 -7.8498993 15.022311 4.7285194 -4.7331715 0.104151145 -5.4205837 11.025065 2.830851 3.480457 -3.8109477 -5.639185 15.231587 14.729205 -14.923377 -18.90284 7.4132266 -2.6055074 -6.761539 6.2583866 8.082753 4.2918158 -4.6357384 4.2393947 6.472971 10.246373 9.865457 10.338396 4.5955834 -8.715241 0.5886077 -1.2782083 6.6320467 4.825423 2.7481816 -2.4611895 -4.5026646 -0.75498194 2.9131913 7.403252 -1.7472721 -2.1034968 8.028744 3.6724389 7.494197 4.184639 5.578254 -2.789361 -0.84531397 0.67590106 2.184778 6.5033026 -8.555114 0.38951394 5.734423 1.4332829 -0.9828953 2.8174639 -5.6760454 3.7811604 -13.540379 1.5989385 -4.47171 5.59258 -10.141703 8.759329 2.499226 6.25384 -10.662165 -4.877121 7.5083337 1.5775851 5.061117 -0.5073258 -3.311669 -0.4964059 1.0956045 4.5505543 2.1570249 -1.7808386 5.051812 -3.7194126 -3.906581 -1.4849389 -7.5142097 0.83202124 10.14336 4.020788 -2.2182438 6.013838 -4.5210743 -0.43697518 8.236939 -0.5858696 3.4499042 3.2932174 2.370184 -7.1269603 -3.0829701 1.9837314 2.0744336 4.4680743 5.2582655 4.206003 7.933762 -6.542878 -0.76310396 -2.8532968 -0.06782597 4.7349877 11.125825 -2.0240757 0.025044665 1.5442224 -3.7585278 -2.8563638 -8.40458 3.126416 -0.20518646 6.8365 10.542466 0.5199078 -1.2927042 3.2698383 5.02588 -2.3120103 14.516904 -1.9712882 8.642197 -11.444099 -6.1211863 -12.518427 -3.1904516 0.41748434 5.299386 3.1856875	Amastatin is a tetrapeptide comprising (2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl, L-valyl, L-valyl and L-aspartic acid units joined in sequence It has a role as a protease inhibitor and an EC 3.4.11.* (aminopeptidase) inhibitor.
5460326	3.8355248 3.2096088 -1.4944379 -2.3808146 -0.2758906 -1.6292036 -1.0720202 1.3159021 -2.8450508 2.4989321 0.46971148 -2.2312877 -0.7421036 0.21940508 -2.2388334 -2.1963274 0.4372732 1.5457019 -0.7596259 1.6525146 -2.5601854 -2.5169942 -2.5391228 -3.0417182 -2.1222486 4.1167974 0.5361412 2.4999487 -0.41290587 -3.1730957 -0.5744015 -0.62271094 -0.013087485 4.1192455 3.2438862 -0.09477371 -2.810501 3.2811935 -2.0698633 2.6183882 -2.2211075 -1.0581965 3.1577141 1.7936448 -3.8787227 1.5365889 0.5746633 -0.6719536 -1.3902366 -0.3838561 1.6846488 0.8535323 2.8518093 2.0544531 0.45068273 0.9417182 2.3778265 -0.29000598 -0.8164066 -1.4448755 2.208653 -3.4265113 0.6989892 4.6815524 -0.5727853 -0.59066844 0.2750227 0.8587607 0.92974687 -3.2067728 -0.027469784 3.3829405 -3.4516897 -2.6616647 -0.7286756 -3.2246845 -2.5129032 1.8233232 1.7426703 0.7392547 -0.9513113 -3.8711863 -0.8582058 3.4038353 1.8221657 0.2795827 1.4969946 2.0325766 4.8594103 -2.6400888 -0.95145464 1.4208254 -1.0044072 1.2924631 -2.8900747 2.1411815 -0.037783295 -1.1413671 0.21814428 1.2267358 2.680635 -3.698014 -3.3142736 -1.675404 -0.59243405 0.97344565 -1.894562 -2.264226 -0.12093216 4.9364758 -2.606053 0.94224066 -3.1322558 -0.6102278 1.3077576 -1.2690964 2.1020873 0.10848293 0.2369088 3.7168782 4.4995813 -1.462686 -2.4982185 -0.21210544 2.8036036 -6.208418 5.2327538 3.3595166 0.38169435 3.8188386 3.7445362 -2.009873 -3.7031372 2.0435023 4.2217035 -1.1348383 3.1524463 0.44230115 4.687995 0.6827178 -2.5886984 0.865425 1.0336674 3.0266771 3.6356897 -3.3405209 -2.2239823 5.4483366 -2.8217583 1.7003934 0.2687602 0.066697866 -1.3037388 -0.4683193 -1.3041335 -1.2955794 3.621267 3.0199254 4.9576983 -3.1746461 -4.557525 0.44052672 -5.027446 -2.1069934 -0.6465664 -2.6465588 3.4775124 2.4807234 -0.7973549 1.6323149 -0.40828094 1.5930432 1.8340062 1.115352 -0.20333564 -1.1005985 2.897278 4.022123 -2.4910285 -2.5590084 1.9013135 1.5068429 -2.251047 0.12133911 3.2186022 0.32437027 0.15967421 0.616111 1.2145481 2.5793796 5.598577 4.794379 1.3995838 -1.0702415 -2.4188495 0.37109292 1.4173113 3.2639194 0.44587618 -0.36663598 -1.2578607 -1.3265394 2.6454816 2.9440205 1.0943938 -1.0500442 0.7520071 0.7233981 -0.20950913 1.7298089 0.4747163 -0.29451832 1.4498682 -1.7510123 3.0354388 0.62983483 -2.950747 -3.669746 0.41444606 -0.40903795 2.2152972 0.2562261 -1.7890608 0.46952823 -4.8190527 -1.9984663 -1.0035584 0.15987092 -4.0256863 1.2041701 -0.16543129 -0.61789536 -1.365613 -1.8522923 1.1538663 1.8216982 2.960415 0.027480528 -0.105504334 -0.47946134 1.3642895 -2.5943062 -1.4818993 -0.009384545 -0.26332378 -0.14688079 1.2232153 1.8341706 -0.7159214 1.525147 3.9818578 1.3473712 -2.181139 1.9711168 0.022142902 1.9156239 5.0780582 -2.2475986 -1.488704 -4.201072 -0.30216667 -2.4170358 -1.3507938 0.24168348 0.1137885 -1.0365956 -0.17624582 -1.25106 4.1074696 -0.34688798 -3.8246813 1.8259242 2.8035243 2.1743813 1.3069516 0.69382083 -0.47279906 -2.0031455 -2.1873298 -2.710014 -1.9001774 -0.9763039 -0.61638254 -1.4826143 1.9286854 -1.1884147 0.20360887 -0.21303861 1.9641758 0.44254345 4.609351 -1.4266489 3.386759 0.30117023 -0.057392597 -5.4483066 0.75800705 0.16665831 3.0553465 2.1222124	Lipoate is a thia fatty acid anion that is the conjugate base of lipoic acid; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It derives from an octanoate. It is a conjugate base of a lipoic acid.
443495	-0.010975138 0.19030106 -0.1963785 0.32407558 -2.3259046 0.6871768 1.3278394 0.35904643 -0.2647518 0.45690048 1.3708467 -0.07671801 0.8421886 -0.46775553 0.6116818 -1.1798224 -0.55196387 -0.54211426 -1.3327409 0.77838945 -1.5540831 -0.43202722 -0.5856595 -0.07213047 -1.3672945 0.020189308 -0.72836286 0.11178453 0.19838214 -1.6732466 -1.2679954 -0.63547754 0.71685696 0.75274485 0.874075 -0.073897615 0.2817306 -0.46196914 1.3069085 0.6982057 -0.8564084 -0.7265027 0.14094031 -0.2229408 -0.13495609 0.82118744 1.3682323 -0.8791486 -1.4843479 -0.987428 1.7062104 -0.24699283 0.5275007 0.6984059 0.89482343 0.9371878 -0.42718524 -0.84408057 -0.2997612 0.32300788 0.3687943 0.28639144 -0.2774175 -0.13722679 -0.87300473 1.0466636 0.8040448 0.13824172 0.07091725 -0.6139692 -0.06759572 0.5942662 -1.0051765 -0.4448139 -0.7030118 -0.033902198 -0.78894943 0.2695921 0.30999136 0.5433327 -0.48718357 -0.81300616 -0.21830007 0.62149304 -0.20365112 -0.8000575 -0.16402663 0.11418542 0.7590493 0.15329933 0.04458541 -0.87717974 -0.3676885 -0.26226464 -0.46880496 0.64637727 1.6091999 -0.83252454 -0.388945 -0.20213187 0.79634356 -0.54927135 -0.35064206 -0.2567962 -0.070258185 -0.5968962 0.26628023 0.1226186 -0.15867913 0.62439847 -0.6471298 0.42908394 0.30882347 0.050449863 -0.30936193 1.3704059 -0.24650964 -1.1735637 0.34172463 0.16076027 -0.045280755 -0.92297006 -0.99690676 -0.090156056 -0.754259 -0.56496865 0.42965448 0.9733994 0.2743781 -0.10972787 0.60936505 -0.7805935 -0.96219206 -0.28615302 0.35550094 -0.12679914 1.1842114 -1.0524416 0.56679744 -0.17019233 0.30404252 1.0491534 0.2774964 0.74312645 1.5931437 -0.07654842 -1.1653013 1.1846108 1.0214998 -0.5147044 0.59403014 -0.31554827 -0.87954295 -0.26095927 -0.21728605 0.41407025 0.7866128 -0.27201968 -0.9005693 -0.13699166 0.31566757 0.34363985 -0.48475134 0.9433905 0.078649 -2.241867 1.6415672 0.9244982 -1.0435969 0.80632013 0.09985247 -0.36909086 0.02715246 0.21868388 1.0220733 -0.14689192 0.5303255 0.12402091 0.9247682 -0.25897685 0.0046204627 0.08640255 -0.6994329 -0.20937845 -0.8531853 0.5530629 -1.4463013 0.9600056 0.5425947 0.07819921 0.9834615 1.5749662 0.43691742 0.007878959 -0.042924523 0.19557565 1.2594986 -0.11249819 0.46901906 -0.024966784 -0.09141646 -0.5850261 1.2874721 1.3331791 -0.00042270124 -0.14503485 -0.05091297 -0.49272603 0.20949629 0.76553506 -0.51934284 0.92947555 0.589127 0.2635417 1.8038054 -0.5257702 -0.61243904 1.1331707 0.3430189 1.7307496 1.4591745 -1.7935972 0.07907459 0.5164836 -1.3817693 -0.57603145 0.17915764 -1.0557102 0.24095449 -0.0046874583 0.79761934 1.473727 0.54514223 1.0651808 0.3250201 -0.47878948 -0.65070015 0.7847862 0.4534188 0.117397666 0.8047902 -2.0985422 -1.5360096 0.45273143 -0.33243114 -0.1564931 0.9138278 0.43144596 -1.5869389 -0.41963077 0.1739729 0.031381108 1.7988007 1.0776169 -0.10625892 0.4572661 -0.27214056 -0.61120003 0.43687332 -0.3200947 0.075727865 0.63929456 -0.27992123 0.44655463 -0.18135239 -0.7631109 -0.14694582 -0.27832088 1.4372888 0.21391161 -0.12719648 0.49793896 0.7556661 1.3149874 1.0275705 -0.8409625 1.461033 0.7487409 -0.12755162 -0.58124655 0.32439667 -1.0669624 -1.3598294 0.5338774 1.99443 -1.0012358 -0.94296026 0.43185663 -0.040837042 1.0092968 1.6547906 -0.5522185 0.7394693 -0.9519157 0.8766979 0.09609531 -0.07159469 0.5888828 0.6919631 -1.0387448	Sodium arsenite is an inoganic sodium salt with formula with formula NaAsO2. It has a role as an insecticide, an antibacterial agent, a herbicide, a rodenticide, a carcinogenic agent, an antineoplastic agent and an antifungal agent. It is an arsenic molecular entity and an inorganic sodium salt.
13970960	-0.58777153 2.7200494 -1.9312627 -3.810583 -0.8875155 -4.5920115 -2.5248046 1.9744728 -3.6906195 1.6995561 3.2627008 -7.1440983 1.1052383 3.5267496 0.6880119 -1.1649737 -0.3711878 -0.98775613 -5.8386583 2.373605 -4.9307027 -3.1994019 0.3783343 -5.1132336 -0.58998954 -0.86284995 0.6161107 7.7030077 -2.6090941 -4.079816 0.8140017 -3.186507 -1.3534828 3.1657393 2.2085035 4.019602 -0.15300941 2.3253791 -2.533399 2.5091026 -0.8497566 1.1253983 1.0803335 -2.9607744 -4.38798 -2.3229027 4.488943 -1.1141526 0.53613645 4.4247503 4.572555 0.8123239 1.8846357 1.2676817 -0.6865276 -1.7542655 0.53442794 -2.5675256 -1.7766447 -1.2887368 -1.567305 -3.3299994 1.8728642 3.8328128 -1.7847209 1.6252356 1.80238 2.132581 -0.38208202 0.2910229 -0.29742408 3.8512204 -3.69963 0.19971412 -1.9446099 -0.85111344 -3.8673565 3.7054152 4.0460024 5.5332603 -0.5809758 -0.4928453 -0.24838307 2.0313027 0.5791043 -3.2600288 1.4843938 -1.0649874 7.018875 -1.9091328 -2.407318 -2.2792532 -0.33609647 1.5019109 -0.25412992 3.4717627 0.2427863 1.5820806 -4.1729627 0.42759055 -0.6348084 -2.6958582 -2.851656 -1.9725068 0.64484596 -0.20548382 -2.4182444 -2.2592313 -0.13419583 2.0175967 -3.120449 -3.6976442 -5.7280784 -1.1352143 1.8048887 -1.6427238 3.3060923 2.6735492 -0.25247335 4.2907147 1.0860258 0.7228429 -2.138164 -0.430434 2.4015224 -5.2350564 5.2362475 5.976985 -0.245805 0.61591566 6.69317 -0.5666377 -5.932072 1.7281454 1.7253968 -0.6469659 -2.2500134 -0.39429548 5.028241 2.0726879 -3.4352288 -0.6404115 -2.9495385 2.2372634 6.0050426 -7.400125 -0.44682136 1.6660379 -3.9528098 0.7317557 2.1543055 -3.6209066 -8.515553 2.4047332 0.010367192 -1.6053071 1.1944025 2.2209167 2.258262 -4.711351 -1.7836556 0.2609709 -1.5852386 -4.3736362 1.6974615 -1.5123676 5.1564093 3.443445 -2.1001308 -0.9908506 -0.9213531 2.8274455 2.6206815 2.102505 -0.49607477 -2.7788193 4.0835876 2.7749174 -5.5251465 -4.760274 4.841942 0.2574322 -2.8714025 -0.1687367 2.9567275 1.4937503 -5.2451324 3.5623932 0.12492427 3.8498013 4.706045 3.0130124 -0.5730381 -2.659803 -1.7804767 -2.5687315 2.0689635 1.4079883 0.6394164 -0.07843674 -0.94273674 -3.7369184 1.6203043 2.9584265 0.44496784 0.33273938 1.3992779 -1.0752155 4.668825 2.3222063 0.19837233 1.0728275 0.1040749 0.8278068 -0.0121697895 0.811682 -1.9370301 1.7834272 0.69255936 -2.0907464 0.09657065 -1.7176437 -4.258567 -0.57472956 -7.3211665 1.8652852 2.498221 0.551197 -2.2951727 0.7941428 3.5350015 6.54245 -1.1284328 -3.7913926 2.1278973 -0.017425507 0.12626013 -0.058811665 -0.0151753165 -1.3000237 -1.2350924 0.48924592 0.83419406 -0.43155736 0.6986433 -0.7860828 0.20161365 0.5470128 -4.011376 0.6035307 1.9238364 3.7934513 1.061613 -0.3358473 -2.9226882 -0.6457247 2.900382 -0.5444162 -0.03900498 -1.4239808 0.418719 -2.1341171 -2.4348025 1.8014177 -1.3346009 2.421239 -0.42100987 -0.070655264 0.9779303 1.0859207 0.78034806 -2.900056 -0.49330732 3.57203 5.9414215 -2.6781816 2.4219313 2.8123734 0.6667172 -1.4177784 -6.109528 -1.5004053 -2.417815 4.9755597 3.3679414 -0.3398558 1.4566382 -0.012959182 3.1154115 -0.63823456 3.2847345 2.1761901 4.129864 -5.181956 -1.0081828 -6.395446 -0.290027 1.1311436 -0.5292349 2.8104568	(+)-(S)-dihydro-ar-turmerone is a sesquiterpenoid that is 2-methylheptan-4-one substituted by a 4-methylphenyl group at position 6. It has been isolated from Peltophorum dasyrachis. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a sesquiterpenoid, a ketone and a member of toluenes.
5853	-0.6176318 3.826001 -0.40192795 0.36636642 -2.268689 -1.3341736 -0.8774123 -2.2232177 -0.78767145 0.5287897 6.6278615 -1.9094476 1.3676952 3.316989 0.4481169 0.83365864 2.307944 -1.0542727 -8.508478 4.9921904 -4.476105 -2.5272024 -0.12979177 -1.6338518 -5.6487775 0.050723612 -2.4414563 5.0779014 1.0958078 -2.2525754 -1.8798188 -0.6586321 3.1295877 5.9509315 3.2337234 3.0276399 1.1702347 1.1918321 2.0096052 0.048759557 -2.5627735 -0.88857853 -1.6152847 -3.6640806 -1.4731079 -1.2197435 3.8827581 -5.0010486 -2.018982 -0.90710187 4.826471 -0.7227298 3.3171175 1.2858381 4.862025 4.7828116 -1.5178138 -0.42912352 -4.0156856 -2.4263215 0.89946777 -1.8683293 2.4920802 6.6150556 -0.44511867 0.5278497 1.9205722 0.4669067 1.3528726 1.5534588 -0.3791988 4.6400223 -3.2240157 0.99376565 -0.95252097 1.6327463 -1.8880932 1.9505763 2.5142784 2.6585002 -0.782861 -1.6657548 0.899952 0.13431957 -0.46353173 -2.8355927 1.2570741 1.5306648 5.722458 0.25375226 -1.4562397 -2.0190105 2.2599106 2.0408883 -2.5214572 3.410587 2.2339973 0.07929818 1.3758546 0.34500983 5.8427157 0.876861 -2.4303226 -1.9185809 -1.0425076 -0.27751353 0.5045552 0.4347136 0.1322352 6.2277927 -2.7176516 -3.9752898 -3.2604408 -1.7904984 -1.12782 1.8942466 -1.587434 0.30499828 0.3819952 -1.2839866 1.2987648 -2.3451936 -4.615816 -0.96781063 0.5827855 -3.6609952 4.8238335 1.1863029 -1.2626454 3.8874612 1.8899614 -2.677396 -5.7642584 5.06928 3.5529292 0.7834185 2.2991521 -0.08742964 3.9898355 -0.27977952 0.5923692 1.0100032 -0.4609819 0.6263682 4.206818 -5.540589 -2.1807125 5.26344 -2.183258 0.11821979 1.0677049 -0.8624468 -3.7552135 1.365974 0.61676085 2.720085 3.4221194 2.0495248 -0.22302629 -1.6706429 -1.2280915 0.108793326 -4.7443275 0.030055225 0.16743703 -3.0917978 8.950947 4.151865 -4.4396567 0.007111568 1.0347941 3.0743976 2.565751 -1.6988968 1.932975 -3.267129 5.6210866 -0.5554238 0.2645132 -0.048389286 -0.23207764 1.0868578 -1.3276155 -1.6430309 1.9537241 0.9035413 -3.5917714 1.982814 1.4574902 -1.8446064 2.5732877 2.9343994 2.3043127 -2.8607557 0.9190244 1.4796271 2.8589814 -3.8545713 -0.5741317 -0.17478815 -0.72108245 -0.8279523 3.925025 2.0835843 2.818643 0.74392265 -1.6716537 -0.1725592 1.8309892 1.4111804 -1.446558 1.8123102 1.7027359 0.7293823 1.5780661 1.6406878 -2.1537538 3.8069673 2.5130627 3.1092296 2.5680428 -4.1449494 0.22128251 1.2153138 -2.732534 -2.123546 0.49301127 -4.498389 2.2167788 -0.7961442 3.9581082 5.060456 0.936898 -0.12151478 1.011679 0.5259346 0.16952327 -0.33091962 -2.557574 1.5135604 0.6694099 -1.2173074 0.6835828 0.488078 -0.96616906 -0.8566532 1.2527523 -0.81443655 -3.3327568 -1.6160678 -0.48619226 1.7182051 4.779286 0.40971354 -1.158542 0.2277273 0.5160567 -0.75323653 0.94752526 0.4103349 -0.28066984 1.2605553 -1.2374942 -0.3931998 1.440837 -2.3037004 1.5083511 0.07004203 2.2671251 -0.74015087 0.35061324 -1.5325317 2.7161632 -0.19486317 6.363159 -2.801259 0.42413032 0.3901698 -0.5667872 -0.37507707 -3.2981594 -3.1482565 -6.9146767 2.8174198 2.663966 0.47946033 0.4952983 -1.132025 -0.6295114 -1.0078114 2.3363523 0.91161656 1.2675476 -5.2228384 3.7722952 0.61031616 -1.4562778 6.300102 1.3269315 0.14944893	Trichlorfon is a phosphonic ester that is dimethyl phosphonate in which the hydrogen atom attched to the phosphorous is substituted by a 2,2,2-trichloro-1-hydroxyethyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor, an anthelminthic drug and an insecticide. It is an organic phosphonate, a phosphonic ester and an organochlorine compound.
146170781	-0.2551843 8.844671 -2.708342 -3.1880484 -1.7911457 -3.0415769 -7.051836 5.002027 -0.68391937 1.0983618 6.229382 -10.150943 0.32399434 12.487499 0.27260315 -3.087 0.4967925 1.0969679 -13.096923 3.3880637 -6.5736494 -4.0937586 -2.3534942 -5.3612995 -4.123519 0.66721606 -0.18629271 5.546909 -3.469638 -7.4812994 1.190093 -1.8543644 1.0977392 6.948062 5.1066127 6.3833923 0.9901023 2.8555527 -2.788734 0.3851842 -0.6303851 -0.9576418 -0.76811165 -4.084891 -5.417965 1.4914466 4.320858 0.81578296 1.3490047 2.7755003 6.245456 0.046888098 2.1056771 5.564786 0.2821502 -2.9358723 3.1059344 -4.078159 -3.8545942 -2.2052994 -2.4728951 -3.8807383 2.92523 4.7771435 -2.0100546 -0.4454046 1.0462695 2.6970975 -2.135848 1.5471106 2.055975 1.1651754 -4.561368 -2.0149868 -3.6934676 1.355751 -2.826483 6.004003 5.6376424 5.4394255 -2.2588356 -4.6478705 4.7408834 4.885928 -1.30665 -0.9408958 4.6129246 2.5423563 8.253681 -5.3785195 -3.4575682 -3.3992214 1.8397502 -0.68732196 0.38426834 6.217299 0.16186827 1.2560581 -1.6804646 2.5347185 -0.7291178 -2.393662 -6.4588017 -2.7456417 2.879859 -2.0576057 0.6344609 3.5503547 -1.960828 4.109302 -3.3906538 -4.303996 -5.5938964 -4.4884276 6.2639737 -2.082487 0.48169893 2.5825894 4.8047357 6.7658215 4.6560674 0.24660103 -9.825169 -1.1877853 4.233831 -4.054396 9.429822 5.567325 0.31550914 3.8854928 7.080954 0.89051634 -9.024409 2.456146 11.095335 0.010874659 1.6795837 0.50148 9.213196 6.5580244 -1.9627427 -3.0842664 -1.6096952 5.971196 7.8557386 -5.524768 -2.7208886 5.4797974 -5.146431 -0.19961587 4.146169 0.32894716 -14.4149475 1.5633061 -0.95874655 -2.5089145 6.3838444 4.120008 3.595279 -5.9727974 -2.0106778 0.9083135 -8.581886 -4.385615 4.1527557 -5.6329546 9.067154 2.7548354 -0.2147935 1.6588746 -0.39710772 0.86144686 4.8787594 -3.431042 -0.13665861 -1.0186309 6.440868 3.962744 -1.0158247 -1.5367411 0.9863464 -1.8486 -2.690226 0.92540514 5.2815037 -2.8376305 -1.7276123 4.7978954 1.8621551 0.17119569 6.7249537 4.4214168 -1.6947426 -3.4072075 -0.9343551 0.48621875 -1.6599507 -2.0291872 -1.1098361 -1.7418402 2.5828466 -3.06397 1.2031325 2.7588198 1.3276827 3.8100824 0.22128597 -3.7792208 5.955582 1.7641214 4.3827887 4.5276155 4.4949093 6.6949778 2.9850936 3.3945098 -0.13797277 4.5171757 -0.71422726 -2.2389073 -0.95364463 -9.461786 -4.152857 -0.5500735 -9.560635 -1.5519363 2.7362833 -5.4068313 -1.1358578 -2.9644608 -1.4962157 4.619266 0.2526508 -2.520107 2.0356088 -1.869566 2.9044335 1.3030202 2.0843573 -1.0136302 0.90753245 -6.9869323 -3.6923444 -2.0111463 4.9354243 0.31794694 3.9441628 0.9316849 -1.9840388 1.6320355 6.784795 2.4107878 4.191325 3.0668588 -3.0178347 -1.1753836 3.1569247 -3.56748 -2.189293 -3.410442 2.4585688 -3.4679477 -5.9673553 3.4921916 -2.728787 2.8735316 0.21905418 -1.2747103 2.7604592 0.68865454 3.2360764 -0.50587124 -1.933987 2.5893474 8.620207 0.86380744 2.8405592 -0.83845663 1.208167 -1.5382533 -3.0953004 -2.156102 -0.8971447 3.9566796 7.342699 -0.9274739 -1.5712253 -0.015303776 4.379702 0.0750539 1.6687081 1.0430794 8.268801 -7.413161 0.017668098 -5.847869 -1.0472186 2.435419 -0.12571132 2.3553624	8-(1,4-dideoxy-1-D-ribityl)-7-methyllumazine is a pteridine that is lumazine substituted with a 1,4-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.
6420112	0.11405769 7.437049 -1.2813255 -4.309956 2.459978 -6.4484167 -2.0911875 7.1398544 -0.07703772 2.8135264 5.0298557 -8.111101 0.42506498 6.0732036 0.7538776 -2.1802936 2.7795873 0.47571138 -12.582999 4.674621 -6.703555 -6.7632346 -5.147796 -7.8276715 -4.1386886 2.8091269 1.385064 7.9451756 -4.5109763 -4.119236 0.2838706 -0.3577264 3.8448496 5.648958 4.5672374 5.5470243 0.4845273 6.5109415 -1.0042455 1.923009 -3.2128847 -0.78321475 -1.9717412 -4.6533566 -8.368907 -0.29211897 4.223552 -0.36856896 0.0752791 5.1482387 5.1566777 -0.067917794 3.8478794 5.324491 4.7031817 -2.1311028 0.36362296 -2.2198598 -3.8926644 -5.1382236 -1.7932664 -5.213749 5.6508346 7.389 -1.7287955 1.7215357 0.90378785 2.2188075 1.5951831 2.9943058 1.0173734 2.8189588 -7.5301523 1.3354129 -2.3912182 0.31624934 -5.7743716 5.579006 4.487178 5.798358 -3.7037265 -3.7355251 -0.014681995 2.6045349 -0.1190068 -1.4158754 3.576492 2.8549027 9.759217 -2.8660054 -3.3467088 -0.30335128 2.23 0.20144874 -1.5707098 1.7250857 3.5836473 -0.7198205 -0.49683395 2.8308277 3.9798763 0.66452104 -7.5479875 -3.3749173 -0.1820453 -1.4649482 1.3798957 -0.27267253 2.6879334 4.8833656 -5.9108734 -1.8431255 -5.3120093 -1.6513525 4.44901 -4.492513 1.9656913 1.1070086 3.252241 7.815434 6.270464 1.6625671 -10.777062 -0.73272705 4.0607057 -7.7134185 10.303817 6.992654 -1.7062987 5.754983 8.905296 1.0398042 -7.6887927 6.4617524 11.104427 0.4081623 1.7164886 -0.77716434 13.575264 5.493397 -3.0429802 -0.7729636 -1.0097482 6.7165055 9.907334 -12.790852 -3.7369118 8.645583 -11.114648 3.060276 7.4866323 -0.20764941 -11.575129 1.6099931 -3.827475 3.3181078 10.595306 7.5569615 7.748073 -5.417026 -7.124288 1.3105153 -7.903432 -5.6336193 4.563712 -6.1073384 11.99069 4.7581506 -3.0818079 0.05068317 0.9847922 3.4117544 6.6443377 -2.0874813 -0.8541378 -3.5211284 10.6469145 4.766583 -4.9902215 -5.400756 3.99358 -2.8036017 -4.667349 -1.8336539 8.2846775 1.5847259 -0.20485897 0.79892284 2.4132824 2.5351446 7.9055433 6.9758396 0.9472497 -3.0665824 -3.5744324 1.8955662 -0.35819238 -0.40067783 -0.7307329 -2.486744 -4.5026016 -6.1776314 5.134705 5.1501155 -0.04100775 0.22392291 1.0341129 0.4714449 6.2235217 5.2380733 -0.4255915 3.9812362 2.092126 -0.8172297 1.4488586 1.6421535 -4.3646836 3.8916998 5.51998 -1.6115535 -1.9710968 -3.328004 -5.5292463 4.690414 -10.37149 -2.806577 0.53513426 -0.9115549 -2.0102766 -1.2626928 -0.433187 5.689502 -4.386527 -2.0036302 -0.989547 1.4921573 5.091235 -1.0912001 0.24222255 0.69228023 1.3603525 -2.0480158 -1.7663734 -1.4046116 5.603327 -1.8940468 1.3493078 -1.1986831 -0.4348554 1.9041879 4.3260865 2.8159747 1.5141352 1.6824038 -3.429269 -0.9170011 4.2207484 -9.757941 -0.3501787 -2.4057672 0.61817455 -5.7999296 -2.4534924 1.1140357 1.0364529 -0.34081388 3.2950718 -0.2074368 2.2486742 -0.8644104 -0.63291156 2.4042003 4.3461475 1.8315434 9.278158 1.3147116 -0.16637337 -3.4289224 0.56655514 -0.35308635 -3.0949192 -5.205578 -4.399105 1.4083937 7.3758674 -5.6041493 3.3424535 0.2034315 4.3282537 -1.3281927 6.002759 -1.8144994 5.542537 -3.3528647 0.7845472 -5.968859 0.25758025 2.5166764 2.9695475 4.3738914	N(2)-(5'-phosphopyridoxyl)-L-lysine is an L-lysine derivative arising from reductive alkylation of the N(2)-position of L-lysine by pyridoxal-5-phosphate. It has a role as an epitope. It is a L-lysine derivative and an organic phosphate. It derives from a pyridoxal.
86290151	1.074929 12.68766 2.106876 0.8534284 2.3713753 -21.1575 1.4593962 6.1591616 13.073694 3.1390507 4.0005918 -7.6832094 -7.953323 13.668711 3.3151467 -3.7723117 4.6592617 -3.0965214 -25.200079 11.877327 -10.8133 -14.85411 -12.207738 -4.6915503 -11.048437 1.7032354 -1.1078043 8.173301 -1.3731321 -8.968795 -0.5087751 -1.5520474 3.4969537 8.580957 17.960367 1.9360094 0.7134695 8.769887 -1.0285552 -1.6696988 -10.064863 5.0300264 -1.8929117 -4.1859255 -7.4471865 0.7375047 3.2183232 2.9777403 -0.546342 10.31113 13.592168 -3.6100438 8.556832 2.7401662 13.757363 -3.434644 -4.269216 0.58561444 -8.183663 -2.395142 3.6258993 -5.1357026 3.0037332 5.9392056 -4.935151 1.6017816 3.7506566 4.9245143 3.2557757 -6.7464952 2.419127 5.5639205 -11.828388 5.3410206 -0.28552964 -3.5239546 -16.718277 10.913097 1.6023563 4.5593824 -6.462679 -10.119839 -1.9083946 2.0083406 0.06231384 -1.8523027 12.1235695 4.8947287 8.152769 -5.932113 -2.49456 -1.9338369 2.2502327 1.6194398 -5.892671 -0.91340303 10.713381 0.40363815 3.257127 -2.6587584 6.9003177 2.2977648 -14.002743 -1.1298048 7.1001544 0.73566395 2.6323404 -2.1948829 2.5219643 9.435762 -10.403572 -0.848585 0.060406983 -1.6464083 16.11382 -4.325519 -1.7252569 -0.44509614 11.85988 7.0092 12.382648 -0.23949175 -17.974821 -3.2498899 7.6926074 -19.014105 19.280365 10.562004 -5.9783225 12.548529 3.3611026 3.2621408 -14.190932 14.019688 23.676847 3.867774 10.451638 -0.9587344 14.821227 15.30837 -1.7297715 -2.6969216 2.588478 5.8243284 22.992094 -5.906999 -4.2720585 19.25995 -13.354732 1.2835431 12.12819 3.8806372 -17.809862 -0.47286543 -0.6031562 5.489005 17.12857 10.562477 15.264101 -7.3813076 -12.279629 2.8653347 -14.703479 -2.9375591 5.820878 -7.8751097 26.894539 7.0762043 -12.954872 -2.2504017 8.867311 10.595207 8.7150955 -4.959184 -1.7787416 -2.4129665 14.018204 7.9194503 4.2559237 2.7570028 -7.503915 1.8148187 -9.273386 -2.2742457 3.1062973 -5.787862 1.4580092 -5.297453 1.8171788 -4.510643 9.476847 7.224102 3.7595155 2.6851857 -3.656137 6.003337 3.5499463 -2.626946 -4.1342144 0.30068994 -4.116217 -6.0115237 6.9565043 13.797944 7.7605796 4.7236366 -0.6511681 -2.263954 5.461913 9.894745 3.3327687 -1.2962053 -6.500329 1.4649928 -4.7353263 6.220135 -0.1672891 4.146829 6.2265987 -5.010965 -4.035348 -8.926785 -3.2047608 4.7808933 -5.6548157 -11.213868 -7.392324 -2.4422898 3.7307408 -2.2966838 0.5570075 6.171405 2.553868 2.205873 -4.249177 -2.2503626 12.258723 -1.8991015 -8.449822 -5.6457906 0.4178738 -5.4082656 -5.314123 -3.4602451 9.799437 0.29892367 3.2287362 -4.793683 -1.158315 -3.137851 6.820138 5.2328696 -1.0615981 4.3913035 4.108618 10.65722 -0.41980657 -14.960031 -6.0183406 2.4293878 -5.5469317 -2.7589827 -0.39669916 -0.11008621 1.8123771 -4.3569484 4.0960593 2.2959883 5.853547 -1.3821297 1.8635048 2.2057297 4.3599334 -2.5077255 15.934739 11.677259 1.8182259 -9.296137 3.185316 5.5479035 2.5020826 -8.4170265 -4.968857 0.7376096 8.663161 -9.5198 -4.4648085 -8.192262 9.241296 1.4506019 3.185571 -4.0948973 16.41869 -5.6636677 3.6787844 -10.718013 -5.484886 -1.336294 5.0230503 6.1675797	UDP-beta-L-rhamnose(2-) is a UDP-L-rhamnose(2-) in which the rhamnose portion has beta-configuration at its anomeric centre; the major form of UDP-beta-L-rhamnose at pH 7.3.
25201472	6.965071 9.126924 -0.4923333 -2.15419 -3.1671026 -4.7091346 -10.156619 -2.8026204 -2.5394065 3.4943821 7.699985 -3.6986458 3.2256389 7.5910983 2.957234 0.88590366 8.474331 3.7009432 -3.4330997 5.120244 -1.5007062 -1.2706026 -3.4040968 -3.4073215 -2.3455503 -2.4771702 -1.8429254 7.749638 -3.7936132 -4.165331 0.0037612915 -3.1089857 -0.83731663 5.2987185 2.880008 0.19850048 0.10382389 6.115412 -0.5761624 -1.1475168 -3.1108508 2.2240152 7.7684755 -6.4994283 1.5318005 -5.303387 2.3417282 -2.210816 -2.6289332 0.10794091 9.340155 -4.5821576 3.105481 3.1907606 -2.6286006 2.471749 -1.4047859 -0.48925078 -4.342941 0.639599 3.7197158 -3.0895634 -5.7464814 10.194396 0.28887665 -1.5696913 -1.7497265 2.1923022 -0.08489466 1.2425355 -4.130181 1.5732731 -4.070041 -1.2964716 3.6657398 -2.9355369 -2.6887558 10.344518 6.9526916 9.8379 2.896258 -2.9935074 -0.4245832 8.430718 -0.27865475 -6.7179413 1.2655277 -4.8107123 10.632225 -2.3627305 2.75971 -1.0270522 -2.5992942 2.3022642 -1.7036384 6.8302355 -1.8658789 1.2706563 -5.596793 -1.4578183 -1.9547769 -7.439578 -6.7938805 -1.2403997 3.6504858 3.3555765 1.4231511 -11.761243 -2.703491 6.4030266 -1.9659913 -2.9787683 -2.4605236 0.6156355 9.628818 -1.3454887 0.87081563 -1.0775951 3.4081113 3.6555128 1.9764563 -0.7447787 -6.5950575 -0.7712653 11.951496 -10.788296 8.39736 1.5972489 4.892529 6.565439 3.3436584 -1.1278864 -9.324239 2.6632788 7.9036775 4.7763033 0.5768138 0.4177545 2.8127515 7.685256 -3.6374974 -0.11768201 0.013228834 -0.24141942 4.2960696 -3.9747286 -4.307173 3.6056483 -1.7902344 3.3979168 0.9539467 -0.32330918 -10.92755 0.7836893 0.7575185 -0.6566713 2.31643 2.6592982 3.7699645 -4.2492113 -1.8137949 0.09090682 -6.4700236 -2.040485 0.07732892 -1.5650517 9.628026 4.6851687 -7.742221 -2.9914806 -0.9000441 4.2974668 3.3214965 -0.2790735 1.3256315 -1.3818715 1.7648761 4.6221375 -4.870744 2.973144 1.1315815 1.80102 -6.7484646 -3.3227117 5.4064856 -3.598936 -10.351583 7.0592613 -0.65648174 2.7057686 8.531508 2.9244106 0.51063895 -4.522247 -3.1098893 -1.8909662 9.506103 -1.7435734 1.3662753 2.0996733 2.8484132 -5.730109 3.132198 5.367695 3.5391319 3.8310347 4.8009343 -0.7396124 4.30903 7.5921717 -2.318791 4.5792384 1.8443791 -3.3732662 6.257549 -0.8554596 -2.7227805 -1.7491891 0.8199961 -0.025515769 8.137757 -9.428733 -2.5646858 -4.332339 -6.586111 -5.2895794 3.8844323 -2.9758584 4.0301104 -0.61419445 4.7015533 7.049524 4.215294 -4.343614 1.9421504 3.352243 -0.27532235 1.5298806 -1.4520673 -3.748925 1.311507 -4.48687 -4.5874043 2.1229804 -7.6054688 -6.0439754 2.3720016 3.997537 -4.672171 -0.2202296 3.9683537 4.8035808 2.6389189 -3.6536357 0.08888615 3.3665087 2.7777343 -5.0201697 2.5288544 -5.482738 -3.664991 -0.5144427 -8.048171 -0.31041402 -6.5897756 -3.6597147 -1.8204286 -1.659231 4.782123 2.0623806 3.4960475 -3.533554 -1.1087233 11.654675 7.3788443 -6.454532 1.4053718 5.5040264 -3.5682378 -4.7579756 -10.687203 -7.315587 -8.865751 5.508441 4.1706285 -2.9121585 0.79111445 -0.6056033 4.053191 -2.0877347 3.1326888 2.8701046 12.27409 -0.504277 1.5820879 -6.343468 2.9965055 -5.057152 0.15296789 7.2080564	Tabersoninium(1+) is conjugate acid of tabersonine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a tabersonine.
4437226	-2.2385266 2.1911604 -3.7499986 -1.3261976 0.39640915 -7.722457 -5.724749 3.569822 -3.1826472 4.509607 7.085796 -7.4988027 -0.437681 5.105764 4.6904287 -3.486897 0.43948743 -0.4458176 -9.588819 2.4269946 -6.0363383 -2.4879913 0.9032239 -3.9270473 1.1887213 -1.5879854 -1.0331442 4.342412 -5.2339845 -3.8650718 -3.8239436 -1.4006093 1.8922518 3.9009454 -1.758607 4.589414 -1.1515839 2.648151 0.44916686 0.66639054 -1.3260068 0.5240436 0.3482325 -1.2366039 -1.2741021 0.13060476 8.313717 -4.468842 -4.0156593 2.9709325 4.535126 1.2767664 3.962391 4.540072 -1.1737337 1.3325365 -6.452904 -3.0182767 -4.4712305 -0.73514205 1.6462667 0.30837658 -1.6540523 -2.7679694 -3.7895322 2.2421641 1.9853752 2.6115594 -1.1976589 2.5620167 3.2186408 -1.2117761 -0.73078173 0.25360858 -3.0666227 -3.4754915 -4.559462 4.8171806 8.64647 7.4853263 2.4963193 -5.2860737 -1.5528305 0.70937455 -1.3292799 -0.7385418 -1.8121095 1.7250097 4.963971 -0.46010247 -0.47159743 -4.0610013 -3.7640634 0.5440732 -0.21186458 2.1522613 4.485489 -2.831094 -4.838075 2.692212 -4.78208 -2.0898612 -6.0483365 -0.45255324 3.4320712 -1.0690013 -0.09253711 -4.035655 2.7979336 0.45118386 -7.8304195 -0.3193326 -1.7496501 -2.6882544 5.782417 -0.47225618 2.907846 -0.35652438 -0.49109694 7.5751033 3.719798 -2.468169 -5.0640163 -4.8156853 6.18528 -2.3157496 3.7414372 3.864596 0.8773781 2.1132383 3.7181458 -0.86468107 -3.9081624 0.9889689 3.4347267 1.4333134 1.2358022 -7.032869 1.0399637 4.1920404 -3.3600023 -1.5846379 -0.8145104 2.2785392 9.048533 -1.4915898 -3.0466974 2.8437202 -3.6309938 -1.086581 7.9961877 -5.4361806 -6.0321527 -1.2983274 -1.207185 -0.14110386 3.2367837 -1.285333 -1.0164828 -2.8443916 0.32619426 -0.5641066 -4.238271 0.6680444 6.5734396 -3.8636606 5.9506135 2.0332894 -4.036137 -4.0476832 1.997646 0.0013147835 5.320068 -1.885293 2.1080003 -0.7903288 6.1931334 1.6692997 -3.0414338 -0.4515931 4.77737 2.0122876 -4.74724 -2.0529115 1.2356197 1.5975661 -4.9968767 3.417037 -0.20723836 -0.34600672 6.918509 0.882409 1.5415907 1.2373834 -6.4745445 -2.833233 4.496032 -0.4343717 -2.4126089 -2.712949 -1.227458 -11.619468 3.334484 4.4477973 1.336648 2.835932 0.6122675 -1.2033703 6.819442 4.212496 -4.254968 6.788108 1.0126522 2.4267745 4.904349 0.48963514 -0.2953683 1.8671527 -2.5309186 -2.3471978 -0.3208797 -7.6816483 -5.6523185 -2.118537 -4.13617 -1.0265456 7.271486 -2.126986 3.0500588 -3.1714437 1.64729 8.677658 1.3647087 0.06989619 -2.3775258 0.035009943 -1.9550396 0.065746784 1.332289 -1.3056152 1.7343844 -5.9429846 -3.1927786 0.33036342 -1.6175879 -1.2959683 6.5911446 -0.2973729 -3.069033 2.3286865 0.70552576 4.684667 4.557467 0.1914524 -6.1149244 -0.66004497 2.1299143 -2.4622211 1.6700759 -5.546762 2.010309 -4.2655263 -1.867912 4.461054 -5.1457605 -1.1811152 -2.3663888 3.0663748 0.31049633 5.241861 2.4171765 -1.8028696 1.5805811 10.149343 9.08495 -3.3103216 4.4126477 4.0521264 2.6341605 -1.3967246 -7.0130773 -6.963626 -3.970965 6.08446 6.8910813 -5.221609 5.634062 -0.7330988 5.53071 1.4116281 4.5738425 -0.34009546 5.44196 -2.6288993 2.1068585 -1.957628 0.74850136 2.5543237 4.194308 2.8917937	5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo and hydroxyimino groups of 5-(hydroxyimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonic acid. It is a conjugate base of a 5-(hydroxyimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonic acid.
11954195	4.136952 6.679886 -0.7780117 -4.4389915 -1.7478089 -12.52538 -3.929812 2.0131855 2.3464584 10.972701 7.677616 -10.422264 -3.7724695 8.552556 3.4558713 -2.329136 8.660677 -4.8525476 -15.3792305 8.911546 -12.47311 -12.348785 -10.734104 -6.036787 -10.641483 6.001105 5.0108957 16.383503 -3.9822695 -9.4230175 -0.23769215 1.4719293 -2.3212445 11.443769 13.946912 2.1693308 -3.1705048 9.669718 -6.3504963 2.987778 -9.086003 -1.0695732 10.519772 1.4634523 -7.2594123 -1.3757498 4.248993 0.035574555 -3.6089573 12.057985 6.4944463 -1.2549675 9.229868 -0.7549124 5.3713417 5.98419 -0.30285585 9.154636 -1.6279507 -2.784051 7.9518766 -9.110204 -0.33580175 10.179304 -6.6533723 -1.9701405 4.1230927 5.1850615 2.6747317 -5.276352 -3.754149 3.574298 -8.168421 1.2242947 2.8864396 -8.599482 -6.782979 10.939115 4.853733 6.166103 -4.599521 -5.411374 -4.3963366 9.860513 3.8720822 -8.111915 5.052623 -1.596209 14.742242 -4.850542 4.5536833 -1.3793008 -4.03922 4.7930174 -2.123077 4.5574636 3.184493 0.27879745 -4.2962384 -0.39131844 1.0536104 -5.374023 -12.955445 2.3978884 6.5596128 4.852075 -9.683045 -6.0554895 -4.7745037 10.558314 -15.253191 3.6676579 5.4848084 -1.5218403 9.032809 -7.655913 -0.5224189 2.8380272 4.8438663 13.636401 8.038009 3.4773207 -8.132227 -4.731066 7.6889033 -14.291109 14.624278 5.893565 -7.16138 10.892578 7.226276 0.9175286 -10.394434 5.9975023 11.190308 0.2990162 8.165245 1.7755728 14.331913 8.883704 -9.84616 1.7720343 3.7388487 6.009801 7.8323145 -7.2268023 -9.654692 10.05707 -8.139469 0.9727243 1.0870506 -3.6809335 -5.4119077 2.5873163 3.763732 -1.9016562 11.793434 6.2037215 12.522942 -4.3735404 -11.755584 1.9561204 -10.345679 -4.3560667 -8.876651 -4.5182557 14.342221 3.733455 -9.38617 -2.6514347 0.7119782 7.042753 3.2326553 2.2350316 -3.8057153 -2.615325 6.2779264 14.602953 -6.817529 -2.297157 -3.4323323 8.331487 -9.432626 1.8835738 6.8280272 2.695321 1.3057252 -2.3658643 4.4962606 5.0256047 10.490175 11.85888 6.3604183 -4.63958 1.6040163 3.231095 8.912266 3.3651907 3.28509 3.193709 2.0251393 -1.8536859 10.027954 11.350964 4.900295 5.1758657 2.716038 1.4896046 2.9876664 9.465967 -0.26645547 -2.01165 -7.1419106 -6.871669 1.6721269 4.277536 -0.88319546 -4.4973016 -0.37256002 -1.769911 2.8679454 -4.477406 -6.5202746 3.7857559 -1.5657587 -10.05908 -7.3215218 4.6030645 -0.4064597 8.588053 -1.0963769 0.58581144 1.5612204 0.32887042 2.238196 3.7076623 8.620557 1.051764 -3.6514304 -8.695338 -5.9312296 -1.5730218 -4.301936 1.634162 -3.2687387 0.9792499 0.95874333 1.6804526 -4.504949 -4.8751893 6.965619 2.878989 -2.546972 5.534521 -1.2095242 8.1242895 7.19955 -7.5602574 -1.8127266 2.8787456 -5.1329746 -1.6085325 -2.7825322 1.2471983 -2.4200296 -4.5859165 4.525441 -0.27504906 8.765401 -1.2834878 -3.1534104 -2.9112337 -2.763788 7.9052777 13.724621 1.8921385 -2.6824543 -5.034256 1.2083178 -7.1449413 -9.500939 -3.6586816 1.5300372 0.82023656 7.77028 -10.167482 -10.463085 -2.7183733 15.122991 5.010121 7.6434646 -4.346221 16.420801 -0.9265 -4.102886 -15.340906 1.207298 -2.285335 7.190209 6.0487204	Taurohyocholic acid is a 3alpha-hydroxy steroid, a 6alpha-hydroxy steroid, a 7alpha-hydroxy steroid and an amino sulfonic acid. It derives from a cholic acid. It is a conjugate acid of a taurohyocholate.
6468	6.020241 6.2388396 -1.5142637 -2.4902 -2.2330954 1.012247 -7.7510653 1.5844647 -6.613223 4.3189096 5.711416 -3.9779716 -1.1378318 6.069934 -0.48644555 1.0304911 7.1179743 1.9428713 -0.3952061 3.0214446 -3.4703584 3.18935 -7.131325 -1.9004431 -2.2158177 0.5444968 -0.14294612 8.646092 -0.9068464 -2.4704204 1.4060253 1.1504807 -0.8366604 2.5978868 4.759281 -2.678134 2.7266493 0.5226461 -0.9608192 -1.4873279 -6.013595 1.0851 9.377995 -0.96563095 -1.2048032 -0.17888632 3.8586698 -4.384627 -4.9778495 -0.47538632 5.545098 -0.805562 -1.5193222 -1.290103 -4.0428686 3.9727452 -1.1000456 2.2633815 -4.3531275 0.5480753 5.6956596 -3.2795584 -2.70587 6.1848316 0.86700445 1.9494847 -3.0365787 1.0820291 1.0205579 -0.45211062 -2.7908468 1.3484808 0.22982454 -1.9448872 2.5440712 -1.7539846 2.4751906 10.662414 3.8793924 5.13582 -2.8229167 -3.7047548 0.3669513 5.6040154 1.8108691 -5.517194 2.2579246 -4.8031874 12.093402 -4.114659 1.6824582 -5.361188 -3.8318312 2.9230268 -3.0994623 6.9401193 -5.4111505 -1.2682961 -6.4707537 1.2990125 -1.4913548 -7.2369103 -5.1751466 -0.66455436 3.2601767 3.1414301 -3.411899 -5.221297 -2.2634628 3.8935351 -1.3714844 -0.7769282 1.3242362 0.22311524 8.023387 -4.6229315 0.87794966 -1.1359956 3.240074 5.590792 -2.1506054 1.4845636 -4.5681577 -0.6673241 6.9921784 -5.9380755 4.720569 2.4241462 3.1092575 4.104312 2.056068 2.3076754 -10.773363 5.2944975 6.529504 2.2983646 1.8929647 -1.7929754 0.51615644 3.541508 -0.2768425 0.6439113 3.2089744 4.756426 2.4695718 -1.7411652 -4.9601316 6.0662336 -0.37819016 2.8166966 0.08748254 -1.8179591 -4.3024516 1.1935241 -0.5400611 -1.860904 0.29033113 0.41147953 2.7154207 -4.3289976 -0.7191405 -1.8539743 -8.500256 -3.1817918 -4.228943 -3.7983668 8.791802 3.5241315 -1.0674856 -3.6067383 -4.0064816 -2.0245247 3.6198199 -1.6003524 0.3216427 -1.196531 -3.002464 1.1104519 -6.3245664 1.4899606 3.984345 1.209132 -5.306186 2.025666 4.701105 0.09735044 -0.6442595 1.3499503 -4.146952 1.5966653 6.4401097 0.5615183 4.563632 -4.255639 -4.7530823 0.26404756 2.9802084 -1.8029555 0.14691088 2.7775507 5.573171 -2.3858523 1.7235677 4.1303797 4.0052156 4.0386224 3.6049454 -1.0613158 0.573873 7.054142 1.6583583 -0.19716296 -1.4653451 0.43011084 5.9518604 -0.876223 -0.2235564 -5.853421 -2.0400035 2.2771616 6.519027 -6.9125137 -3.3367393 -7.0805306 -2.1817417 -3.650802 0.3198144 -2.7707827 -0.1373443 1.8769138 -3.863638 -0.058262825 4.546424 0.79104596 0.46987784 3.435497 -2.855506 1.0680681 1.0485582 -5.0449915 -2.9368231 -5.5343895 -7.3535204 1.355188 -7.258875 -1.6727787 2.7807446 2.591948 -5.341446 0.36433685 4.4491973 4.4676533 5.966727 -0.6766542 -2.5736828 4.4975114 3.1537013 -4.635247 0.2577366 -6.995205 -6.576224 2.871655 -5.2741094 2.937543 -5.9424114 -4.164458 -2.9127517 -2.5377471 4.7090507 5.682361 1.1653918 -0.3669954 -1.4307669 6.846268 7.9141936 -5.8751698 -3.5700803 -0.23337531 -5.666532 -4.8991156 -8.099124 -6.833806 -6.5558925 2.9614637 0.6903659 -5.1158023 -0.9305146 -3.647431 3.418623 1.4853234 1.0096791 0.12102209 5.102727 1.8036008 -0.15050375 -5.5018754 1.2335252 -1.9923221 -2.6049886 5.1495004	Phencyclidine is a member of the class of piperidines that is piperidine in which the nitrogen is substituted with a 1-phenylcyclohexyl group. Formerly used as an anaesthetic agent, it exhibits both hallucinogenic and neurotoxic effects. It has a role as a neurotoxin, a psychotropic drug, an anaesthetic and a NMDA receptor antagonist. It is a member of piperidines and a member of benzenes. It derives from a hydride of a piperidine.
52928820	5.2869453 10.7286 3.6070583 -11.52476 3.9607787 -10.936174 -4.2960052 11.555068 -7.4611616 6.0234284 11.227124 -13.871273 2.1644325 -5.6411066 -3.6886168 -7.2023425 -1.5008554 10.489546 -17.656347 0.3190153 -10.447453 -6.5572877 -0.5928025 -21.276808 -5.847358 12.092886 -0.15454344 14.447238 -10.895744 -9.588313 1.5274547 -7.899204 -1.9760027 10.077014 12.553804 9.67082 -8.211099 24.872356 -3.1944082 11.270266 -6.327157 -13.202694 -2.449454 -6.8883667 -19.105947 -0.87097454 -3.5166159 6.018683 -1.6435347 10.940105 14.517071 6.4152226 9.879931 10.205099 10.5304365 -12.949006 2.7680867 -3.3515215 -1.5430293 -6.150325 -3.3604078 -19.443964 3.4959402 23.56519 9.690492 1.9889756 -0.99125123 -3.0202186 8.950024 -1.4594563 -1.2326264 -1.3603723 -10.657451 11.932258 -3.5443656 0.88309723 -4.390529 11.237656 2.1402097 3.7889044 -11.226995 -4.055265 -0.2885365 11.014403 3.1391807 -0.22831735 8.822542 7.274294 21.9716 -11.45386 4.2150946 10.713822 10.259255 -1.9850913 0.17950001 -1.7280877 7.161879 -2.2160268 11.850581 12.358509 11.359012 9.160929 -9.861391 -1.7824149 -17.2021 7.269332 4.3362412 0.89321804 6.233223 17.679789 -8.216116 8.217438 -13.908817 -2.0061376 3.5208118 -0.19076633 -3.4060233 5.4527187 11.091226 14.82711 20.568384 6.238609 -15.793721 -1.6317693 7.400849 -25.62318 14.665138 19.861902 3.8265667 12.874436 20.187502 -10.62034 -8.607014 10.050309 15.354918 -3.7252364 9.839126 6.2172704 24.519571 1.1624386 -11.597438 1.6703895 -1.0503106 8.440024 21.431875 -27.437037 -8.654736 21.332777 -15.446104 4.0555487 8.309409 1.2224953 -13.530695 4.0548005 -9.999201 8.152643 13.278027 20.708662 27.805515 -2.7125816 -18.816511 3.4061985 -13.009603 -13.040711 13.023096 0.3665138 14.242756 16.082855 -10.778851 12.543728 9.924274 16.553762 -1.6503432 1.3592491 -5.2878714 -2.2708266 26.177631 9.379534 -19.922941 -21.888382 2.0201833 2.023915 -9.002064 2.795827 13.35513 8.3143425 -2.2337177 1.4391491 9.11937 14.373804 4.5683513 23.930721 -3.0210698 -1.635669 -1.7018055 2.1141205 3.5739026 12.277634 6.3703866 2.5689707 -15.213738 -2.916573 8.078187 8.131264 4.2210045 -11.558015 1.8737495 1.8560052 0.8078106 4.780615 -7.6855106 -2.333183 8.729448 -15.640634 -0.18053395 -0.41820928 -12.768691 -1.7991486 18.97505 -5.2373905 -7.7329655 9.492425 -10.158467 9.91014 -31.692171 2.6427531 -9.398926 1.8931565 -12.148285 11.617846 1.5330095 5.4516134 -11.104923 -9.070916 1.0036023 1.6545447 22.302782 -0.1874106 -8.539424 1.5540274 -0.9775016 -4.295167 6.086719 -5.081689 7.2977834 4.561589 3.888653 -4.8640165 -5.3189716 12.2328415 10.461025 -2.1564143 -2.824007 1.4864979 2.8748846 -3.8519666 9.547727 -15.487203 -11.437391 -6.3720455 2.9355328 -10.46422 0.1803284 -8.2180605 12.135026 -1.9174612 0.6710535 -12.005862 12.623484 -7.2890067 -9.052771 -5.5476203 4.905597 2.181343 4.0268455 21.779852 -8.630277 -12.109724 12.624276 -6.2949715 -6.775212 -3.9028053 -7.2250814 -4.5066724 15.19538 5.634489 4.6359787 -4.130618 10.82114 7.8882794 15.666954 2.7859416 11.683182 -1.3560284 7.359854 -13.6078825 8.054175 -0.42921668 8.573103 11.062915	1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and palmitoyl respectively. It derives from a heptadecanoic acid and a hexadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate(2-).
2337633	-2.0986922 4.9400244 -0.88411736 -5.8599277 1.6263467 -6.7799535 -6.340745 2.633205 -4.6596265 0.8580544 6.376119 -6.611219 1.4637238 5.4523396 3.6212718 -1.8819506 0.83400583 -0.07479355 -10.905697 4.8462734 -6.274925 -3.1035125 -0.6684147 -8.18307 -1.17845 -0.5311291 -0.41438878 9.560529 -4.5778475 -5.923463 0.55749655 -1.6114056 1.1429859 4.4945483 0.230234 5.927568 0.4120706 4.7927184 -1.5393682 0.35149553 -3.3002343 3.7684772 0.34783405 -5.922299 -2.2056952 -4.951497 7.0963683 -3.870122 0.014152512 4.9686904 8.348809 0.9842845 4.486924 2.6117163 -0.34326085 -1.3947177 -1.4610542 -3.6270103 -5.488919 -2.2871447 -1.1689872 -1.7184198 -0.8404455 4.0848074 -0.46822107 1.1545668 2.200783 -1.8827229 0.52417207 3.395993 0.8647647 3.8092403 -4.1811976 2.7733302 -3.8780868 -1.2320005 -6.716242 6.5707684 4.905449 8.468024 0.50127447 -3.199582 -0.9471368 0.88365775 -0.061594293 -2.8827069 0.28495458 -1.1999651 11.484902 -2.5711534 -3.3721359 -5.950675 0.21472108 2.1278408 3.0970964 2.995858 1.597564 -0.46446276 -4.777418 1.3953552 -1.9648789 -2.85737 -5.2392964 -2.7456472 1.3858309 1.5266362 -1.1149145 -7.8352394 0.08512145 5.470111 -3.783456 -6.5045953 -7.370789 -0.7517698 4.5586267 -2.4387293 2.9394078 2.5033915 -0.31667054 4.8656416 2.6827855 -1.4238064 -3.950965 -0.25954363 8.261007 -9.619446 7.7831936 8.354816 -0.3465687 1.6253468 7.800343 -0.831692 -7.192265 3.8883998 5.721659 3.5135646 -3.9590764 -2.2504117 4.018802 3.737099 -3.2886899 -1.1415892 -1.7763524 2.8326232 10.9105015 -10.966701 -1.5212185 2.4193757 -5.408022 2.2166047 8.48311 -4.4550724 -10.31953 2.6737473 -0.915728 -0.19821268 3.7309272 1.548611 4.979104 -7.4091454 -4.686764 -0.9431628 -4.885961 -3.7915523 6.926956 -4.1068697 10.200121 6.204064 -5.4205313 -2.966911 0.8316427 0.804803 4.803783 -1.1961311 3.0646787 -5.6723685 5.0906687 1.9390072 -8.680159 -2.9730313 7.166613 1.4332504 -5.473897 0.03027714 4.800453 1.6183867 -6.1737075 4.3574233 -2.4864907 3.201791 6.007277 -1.2126577 0.33067513 -3.3189006 -3.8638937 -3.9183798 2.4753141 1.5325619 0.01593402 -0.87965196 -0.7889061 -7.5533504 1.6450117 3.5496688 -0.34490544 0.48962143 -1.0552139 -0.28892165 4.52443 2.876721 -2.7029834 3.9601457 1.1345059 0.41517484 4.637476 2.5193336 -4.3314953 3.7263927 1.346035 -2.0469189 3.8973744 -6.314779 -8.7447605 -2.5193665 -9.444851 1.5445073 6.4539337 -0.35724264 -1.3874122 -1.3080423 1.7192247 9.629401 -0.9114982 -5.762135 -1.7032874 0.51355475 -0.3079593 -0.25893095 -0.17848565 -2.0325148 0.6595614 -1.2335796 0.042543456 -1.5927495 0.32491758 -1.8756233 3.5403028 -0.87325674 -3.455959 3.44752 1.107675 5.2175045 5.7596307 -1.470275 -5.9423285 -1.3039167 3.01575 -4.0131855 0.1467757 -4.678176 -0.66570365 -3.7899547 -4.7835975 3.1310408 -3.9746094 -0.3659182 -2.9251158 1.774112 0.8706029 1.6521589 1.9768744 -3.5732336 1.118703 6.0605206 12.402362 -2.872271 2.412852 3.7146509 2.7393067 0.086995736 -8.397175 -7.6148357 -6.4596725 6.7167554 6.6207952 -1.5050004 4.5671215 -1.3376286 6.3506393 -0.534565 4.6382027 1.7800722 9.626315 -4.2982826 2.1958845 -5.6551213 -0.58225954 0.84309304 1.2371664 5.8894496	Gepinacin is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-isobutoxyphenoxyacetic acid with the amino group of 4-methoxyaniline. It has a role as an antifungal agent and a glycerophosphoinositol synthesis inhibitor. It is a monocarboxylic acid amide, an aromatic ether and an aromatic amide. It derives from a phenylacetic acid.
23583512	4.3200073 7.4894047 -2.5511656 -4.421341 -4.7849684 -6.411549 -7.385093 1.0333351 4.183495 6.326386 8.724433 -5.469602 -1.1619256 12.764407 5.0709357 -2.1379828 13.627412 -1.2382824 -15.1800785 6.375958 -2.7050714 -13.971785 -7.995752 0.8615743 -8.226761 0.4382986 -1.7909915 13.582074 -0.31855989 -9.434934 3.1427817 -1.4240859 1.0264087 8.041224 9.85616 0.7010834 1.2268857 6.671746 -3.0612934 -1.6708156 -8.074857 7.5481267 12.758406 -5.683238 -3.292753 -4.458423 3.5582418 -2.1078446 -3.0654173 5.393703 10.256042 -6.535198 6.9027405 1.8082117 2.7022238 9.006243 -5.0908747 4.341347 -5.0922084 -0.0037273616 8.936991 -7.016038 -3.3572 13.851134 -5.655933 -2.207177 3.8297207 5.403233 1.1645266 -3.0124261 -6.4701195 2.6771586 -8.446489 -0.7021405 3.4359846 -0.9559689 -6.3320117 12.651485 6.194165 9.86847 -1.8497177 -2.304926 2.2793386 7.962652 -0.42873448 -5.7919655 4.664053 -6.8658257 13.24858 -4.6137667 0.8374792 -2.457229 -4.596 1.7134093 -3.3714287 4.683747 2.19183 5.3916364 -7.72585 -4.7392173 0.3167401 -11.264519 -8.976584 -1.7714503 9.984425 5.2082753 -2.538995 -12.343645 -2.674091 7.518927 -6.8696094 2.669783 1.7206441 -2.8517084 12.259072 -6.0636306 1.5224209 -0.641592 7.654127 9.271359 2.274481 1.2040545 -6.18101 -2.4699278 11.968561 -15.812638 11.712821 5.153599 -1.2184265 8.851318 2.505033 3.3188396 -12.045052 5.1990976 15.884135 6.7622395 3.1336212 -1.2637599 10.430536 13.111243 -2.3965287 -0.31202033 -0.7649805 2.998495 7.496538 -10.095126 -7.5353146 5.7724376 -9.196968 -1.9866323 1.7869978 -1.148653 -13.074458 2.909529 2.8162515 -0.6679317 7.32803 3.831303 7.7210517 -9.801684 -6.059217 1.7818947 -5.872984 -3.5048692 -5.12481 -2.143578 17.990492 6.0892577 -11.261423 -6.4272866 2.1267426 6.3789067 4.532369 0.8251033 -3.0232975 -4.668134 0.7758982 6.494617 -2.8113031 2.6835852 -2.656296 2.1720388 -12.04649 -1.111008 4.5606155 -0.24344203 -9.77844 4.6837897 0.562299 0.94033134 11.306656 3.2407584 1.5040903 -3.4788399 3.2813032 -1.829586 8.845052 -2.1399097 1.1854466 2.4121487 2.8580704 -3.7519314 3.444155 11.272303 2.2337332 5.055375 7.5972733 0.014867902 7.7167797 9.056147 2.6293476 2.1158974 -2.8995235 -6.207687 3.3956022 3.2075582 -1.5406771 0.9014538 0.35202855 1.9051975 6.3299704 -11.220266 -6.7884183 -0.6304838 -3.2670276 -8.12445 0.5013592 0.4637443 4.312929 1.6870486 1.6775043 5.657652 4.620098 -2.979623 -0.1656035 3.8063378 1.5348303 1.2785152 -3.5080683 -8.29331 -3.6051865 -2.814923 -10.212538 2.8631756 -3.1590483 -5.2003307 2.4743943 4.268968 -7.2288003 -6.157398 3.577594 4.1741686 -1.4583777 0.5540719 -1.140379 8.854329 5.029431 -5.723464 0.5762495 -2.110034 -8.73778 -0.46375537 -5.957118 2.2945302 -6.2101235 -6.1168494 -0.74235463 -0.19142328 4.824417 -0.010575056 2.479787 -2.7000463 -0.81673837 12.311386 10.701979 -3.6743448 0.6173373 4.949215 -3.3504825 -2.4214308 -12.021212 -7.4169436 -3.5106444 7.2404623 3.2252107 -8.043337 -7.1990232 -1.7610941 8.747342 2.4284825 6.3226705 -1.559138 16.824205 2.7860153 -3.0660322 -14.698095 3.8099523 -4.2957745 2.4885092 9.03627	Scutebarbatine G is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, an organic heterotetracyclic compound, an oxaspiro compound and a pyridine alkaloid.
637564	2.6135306 3.0041134 0.025474437 -1.34291 -2.091481 -2.6523073 -3.3628051 0.59784704 -4.144787 3.1269908 5.886385 -1.8434968 3.3350852 2.6362324 1.0563443 -2.6140003 3.5689805 1.652874 -5.4332356 1.7850045 0.05432473 -1.7999088 -0.768942 -1.6656594 -3.3543062 -1.0150812 3.2216065 4.2754908 -1.5250714 -2.057752 -0.8349371 -0.48906434 -1.6309652 1.2523447 6.0281477 2.9629166 1.2427132 -0.6801088 1.9231926 0.16360891 1.7939872 -1.0098101 -0.34945914 0.1944051 -0.32147598 2.1984675 0.10593136 -1.0534075 -0.67971796 -1.8439236 2.7001317 1.7862 0.3852277 0.8518165 -1.7479415 -0.13632888 -3.123397 -0.051527575 1.411101 -1.2255406 0.8260679 0.06518613 -1.8184783 1.866821 -0.00026903301 1.2596066 1.8794895 1.1222751 2.7170975 -4.238654 3.5349112 -0.20361866 -1.8823171 -0.5677277 -0.5473649 -0.2212366 -3.565269 3.065406 1.2584144 3.0327342 -0.97178626 0.46261328 0.17034774 4.247424 0.33936235 -1.0356293 -3.2498791 -2.1810384 3.1338828 -1.1509676 1.0666409 1.0725577 2.5771618 0.25273964 -1.7186184 0.4830911 -0.69040984 -0.3177754 -1.2544316 0.17772835 1.7786242 -1.5774603 -1.812629 -0.7678882 -0.995742 2.3885603 -0.9225696 -0.13844007 1.4503369 0.07514189 -1.1087747 -0.695581 -3.752401 -2.668473 -0.9891409 -0.18037179 -3.1381454 3.0653913 1.2808236 2.7255213 2.8857079 -1.4785452 4.0503 0.38288617 2.3458767 -5.579387 3.5047925 1.6127976 -1.0927138 1.5877607 1.5896282 -1.2654985 -1.681342 1.3999739 1.5659639 -2.3010728 0.47076032 -0.6512094 2.7781742 2.5099928 0.7841558 0.38201606 1.1339048 1.2702328 2.277725 -4.243063 -1.7035656 2.2869186 -0.9004019 -2.6135583 -1.9049599 -0.6613555 -2.3467584 1.2207133 2.4259586 -2.3043008 -2.1985826 1.6293805 3.4391713 -0.5970449 -2.9747877 4.341391 1.879396 -0.793654 3.4230754 0.40140626 0.49447083 4.2918835 -0.63894343 -0.0783369 -1.173189 4.555119 -0.53968424 1.5883595 -1.9050745 1.9801157 2.9405136 0.27702 0.11486611 -0.042261485 1.5146224 0.30052832 -3.4983842 -2.0188265 0.3593517 0.04404109 -3.2152274 -0.70535326 -0.5333692 0.45711577 1.400083 3.3961473 2.292481 -1.5126506 2.538731 2.7026587 3.8343656 -0.9837308 2.4406261 1.9645851 1.9485222 1.1923953 -0.41084105 -0.6535299 0.041952386 -0.55406094 0.8911214 -2.4671006 2.346291 -1.4087067 -0.21715713 1.5903352 3.1801214 -1.6950333 2.1414814 -2.5510383 2.1868663 -2.8874116 0.728263 -0.56318843 -0.2922274 3.5755277 -1.3571788 0.26311547 -1.7878201 2.0812411 -1.7879996 -1.1774613 -0.21748304 1.5546396 1.0045009 1.3126972 2.1853802 -0.55895185 1.1472936 -1.9062796 -1.6678978 -3.068048 -1.7316256 -4.468047 -2.856916 -0.78380203 0.06505346 -1.9056423 -1.3105329 2.875958 -1.8199728 1.1324605 -1.422564 2.645819 1.0372998 1.3633398 0.9052097 -0.11740968 0.6234851 -2.0021102 2.5807133 0.24691547 -2.055764 -1.7143941 1.1828772 -2.1626992 -1.8362325 -2.0319655 -1.5625526 1.7884226 4.560943 0.44660527 2.2867918 0.6596909 -1.1429722 -1.912921 0.2719528 0.67110735 -1.9160877 2.3304276 1.0444788 3.2268374 1.3491302 -1.4517378 -4.5857577 3.7311296 -3.099064 1.8780934 1.2529755 2.1080556 0.31432882 0.4343946 1.9442921 3.3659253 1.276356 1.4442081 -0.6055989 0.7383653 -0.057107657 1.6940649 -1.0328598 1.5000713 0.9813185 0.7419609	(E,E)-2,4-hexadienal is a hexadienal that is hexanal with trans double bonds at positions 2 and 4. It is found in tomatoes, kiwi fruit, mangoes, potato chips, herbs and spices. It has a role as a flavouring agent and a plant metabolite. It is a polyunsaturated fatty aldehyde, a hexadienal and a volatile organic compound.
45266845	-5.4154453 13.976234 6.8616343 -3.6656091 -3.4441843 -34.88666 3.0932777 -1.2492373 18.051025 8.260029 2.2458625 -9.105056 -15.13559 8.1527815 6.9273825 -2.389941 10.131428 -14.375549 -39.94253 20.608418 -10.85016 -29.478266 -20.445593 -10.241334 -12.946085 4.776015 7.62371 12.420136 1.9829867 -12.611851 5.603605 -7.5796123 3.3204293 16.919195 27.39774 3.116831 -9.79408 18.397417 2.1512227 1.3345387 -19.022757 8.957774 0.31628507 0.4604038 -6.9790435 0.1259623 -1.8742466 13.932842 -6.01211 34.821926 14.961842 -4.901447 17.261185 5.536517 23.701431 2.091806 -4.2693853 20.78522 -5.967524 -5.46191 10.690571 -14.186846 4.4531317 14.322226 -12.515469 -0.90691566 11.632337 6.271703 -0.8782834 -11.523278 1.5854897 8.708332 -20.392464 5.1999125 -0.6260705 -9.9812355 -27.508736 18.400341 1.1213592 5.813615 -18.000147 -14.15015 -9.058061 6.501898 11.511788 -7.3282146 15.104251 5.9353223 16.631027 -3.4184449 -1.1521391 -1.2943813 -1.0884473 8.688373 -3.3552938 -2.128385 14.839343 3.8111916 -3.8835971 -7.1508155 18.10815 -2.4589922 -24.750463 -4.279286 14.891434 4.598358 -6.417951 4.609715 1.9902648 11.309053 -13.08118 7.6205277 3.9178169 -3.2571237 26.081356 -16.793943 -8.378774 11.229355 17.959772 14.603262 13.138111 6.8345227 -20.29015 -6.4984603 13.900568 -30.449726 26.74183 18.069027 -20.515036 14.593119 0.44401354 11.30783 -26.55908 28.85433 37.4967 4.3880672 6.25274 -5.1810584 33.482513 22.764515 -13.5779505 -1.524886 5.6813927 10.215058 37.33253 -18.743757 -13.435591 28.304707 -19.761724 2.8771658 10.589585 9.050593 -19.961311 7.759598 4.1487174 8.756713 33.068275 19.028082 34.204002 -8.513398 -31.868755 -0.8894168 -16.596136 -1.9543701 7.981067 -5.6290045 47.623173 12.19483 -21.091665 1.285883 12.745416 19.177544 16.273354 -4.82311 -7.219924 1.4087992 29.123371 26.86654 -7.648463 -5.127858 -17.082355 1.2184154 -19.09764 4.4362264 3.393284 -3.4722643 3.3111472 -10.947578 8.858808 -0.029970288 14.271573 10.667843 6.1751237 8.402998 2.7068083 13.467029 8.001475 3.2780302 5.3135176 2.9729075 0.54978824 -0.22450994 10.188519 22.651451 9.8620615 -2.3193574 -0.0016175807 -0.81278604 1.0382023 13.221496 6.8233647 -3.8388834 -12.000622 -4.963073 -5.67523 14.309689 -6.328657 -1.3888385 11.064782 -8.410639 -2.103652 1.2738547 -3.748293 19.203306 -12.196682 -14.830937 -15.89012 9.918088 3.7014966 11.667397 1.2074122 5.4297514 2.3393009 1.4211106 -0.9252372 0.4772129 16.22733 -0.049685884 -25.985231 -14.005894 -3.1115527 -0.6355696 -1.620635 -4.7150335 15.272755 1.7507566 0.72182006 -10.4239 -6.8934035 -2.261486 9.597415 6.355391 -10.501613 10.988197 9.504523 11.795957 2.3512754 -23.206934 -9.638852 6.4247036 -11.199136 -12.847488 4.325579 -1.5789962 3.281193 -6.372557 12.833212 9.611271 19.455187 -7.0421057 3.1313937 2.2853086 -0.69919926 3.1008635 26.887629 24.57011 -4.619626 -11.535057 10.594323 10.970922 -1.4566822 -1.3967519 5.2139482 1.4445496 17.917877 -15.241051 -10.82647 -4.0194545 21.086773 4.7860575 12.916077 -14.592331 32.96827 -5.7003646 4.660929 -30.592089 -5.516133 -7.0464816 16.366919 9.259215	Beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage. Corresponds to the carbohydrate portion of ganglioside GM2. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
53480651	6.2946005 11.884031 3.9150016 -15.213467 5.2179084 -12.309113 -5.146344 13.427244 -11.556929 7.6410184 13.8318205 -16.982136 2.3751605 -5.6525755 -2.9276276 -8.338221 -2.9198337 12.123679 -21.596022 0.4069723 -13.193753 -9.516933 -1.9688878 -26.830938 -7.4264326 17.193863 1.8847849 17.126005 -12.612335 -10.904764 2.8160949 -9.536971 -1.3861709 12.624948 15.851222 13.067245 -9.880135 29.088303 -5.8004265 13.811377 -5.4597354 -19.04874 -2.3993883 -4.869617 -22.00919 -0.075227976 -4.5960603 6.4565372 -2.1672404 12.907624 16.26396 8.451753 13.018639 12.100838 11.881457 -15.901893 3.168804 -1.6265763 0.32188773 -8.7703905 -3.1865218 -23.45558 5.0152283 27.663685 12.879206 1.528175 -1.5568038 -3.3285556 7.377605 -4.5616693 -0.8091259 -3.404269 -11.3636675 13.113366 -4.0388994 2.455774 -3.838167 12.240042 2.388996 3.4964888 -14.533656 -4.169945 1.4779532 14.914039 3.2723174 -1.3646626 8.854035 6.1163435 26.101906 -12.671767 5.14931 12.979679 12.533357 -3.6538343 1.0233834 -1.339749 4.785824 -0.6877534 11.768025 16.764908 13.258192 11.687919 -11.65928 -1.8676654 -17.498152 9.394926 3.514277 4.6618886 9.044112 20.021633 -11.9531355 10.491754 -17.016224 -3.505063 4.389556 -2.7125404 -5.379078 8.058777 13.388542 20.584694 25.50699 8.803645 -17.754007 0.20327036 10.074498 -31.0006 16.437994 23.934513 1.8920641 14.304682 24.379536 -13.264838 -9.048124 10.090773 16.507011 -7.440242 11.771213 4.9296174 28.775852 -1.2062459 -12.640515 2.6302118 2.230693 11.5908785 24.595167 -32.529926 -11.025415 25.009739 -19.158758 2.9077847 8.7663 -0.6523372 -15.654147 6.4707828 -12.321039 8.469287 12.969724 23.594748 31.691511 -2.4764237 -20.45021 5.3833227 -14.363178 -15.587821 17.009445 2.4902737 14.272326 18.669056 -10.398124 14.252225 8.644259 20.59313 -2.0929563 0.18460974 -6.4298816 -2.1245646 31.072786 11.354445 -24.837172 -27.556694 1.5488964 3.4474869 -10.707184 3.2394378 16.784895 10.650681 -2.663656 -0.6712098 11.770949 18.659737 5.8359046 27.214138 -5.558819 -3.2423925 -1.0750587 4.721127 2.6594765 13.790442 9.645621 2.3679905 -14.800383 -3.0127618 9.037561 7.4097447 5.20167 -15.430402 1.2903922 0.5409812 1.9441462 2.079403 -7.59362 -1.9253508 11.165881 -19.07372 0.16648942 -0.89316505 -14.757721 -2.2129903 19.724115 -7.9240274 -8.778608 11.665495 -10.046288 10.200928 -37.021217 3.416284 -12.04341 0.41857398 -14.404594 16.616735 -0.81647396 4.507911 -12.4873295 -8.329011 1.1336181 -0.9173476 23.3159 0.25433433 -10.0168495 1.4627855 -1.7993741 -7.209742 7.5769415 -6.63734 9.672345 8.338298 3.330206 -7.1949577 -7.5821886 16.657097 12.7297125 -1.79174 -1.7170818 5.568144 3.1416373 -6.788029 12.470205 -16.652014 -15.2492075 -8.54736 3.662883 -11.944266 -2.0015974 -9.314037 12.934459 -1.4119239 3.7900593 -14.051908 16.448706 -8.303646 -11.060173 -7.4429083 2.8503344 1.8836567 2.864469 25.317104 -9.405627 -10.632868 15.666348 -8.40317 -9.008243 -2.7192492 -7.6046734 -3.6700459 19.374786 7.419031 3.4615254 -1.2628548 14.07736 11.700775 17.53286 3.320966 12.592707 -1.6167027 7.2111855 -14.230016 9.650371 0.7600665 10.091818 10.95715	N-hexacosanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is the N-hexacosanoyl derivative of sphingosine. It derives from a sphingosine and a hexacosanoic acid. It is a conjugate acid of a N-hexacosanoylsphingosine 1-phosphate(2-).
24778866	7.377141 11.233768 5.1901145 -14.646774 7.666416 -11.803329 -6.0291195 12.798898 -10.647239 8.434487 15.994718 -16.998428 4.445605 -2.5919132 -2.571944 -10.711855 -3.0103526 13.310884 -24.003828 -0.40427384 -10.999521 -9.393071 -0.19284552 -25.772806 -9.341762 16.895964 -0.6529808 21.770254 -13.723819 -14.565861 1.1861464 -11.849338 -3.9135897 11.937575 17.83451 13.829313 -10.075189 33.42746 -3.9321122 14.669611 -6.520562 -18.407827 -4.091159 -7.859021 -24.255856 1.4336603 -1.8288507 5.3481107 -1.700469 10.431729 18.936481 6.0395017 15.158236 9.801403 13.589439 -18.02807 2.618662 -3.7561538 -1.7864332 -9.052071 -2.9003065 -23.976685 3.506561 27.49721 12.2348385 3.2231092 0.00947018 -4.6433096 11.337968 -6.7934747 -0.72611004 -1.9062488 -12.233752 14.38884 -3.484622 3.5209265 -7.85128 13.722656 4.224602 6.264114 -14.069506 -3.1448605 0.167336 14.419699 3.411022 -0.4009089 10.322379 8.863316 28.137789 -13.267368 3.257533 13.566368 15.50232 -4.1719584 -2.2632043 -1.0066217 8.515616 -1.3047587 14.281853 16.490751 13.189207 10.896619 -9.738703 -1.2555344 -23.742813 10.115138 4.598968 -2.4477642 10.254202 23.707212 -12.707478 9.9335575 -21.358273 -3.6221256 6.261364 5.0875196 -5.312501 7.909435 13.700474 19.37091 28.464834 5.9493923 -15.920164 -0.44662336 10.079826 -40.620476 20.800304 28.0453 3.341718 18.63812 25.378286 -16.82416 -10.324252 10.360689 17.003325 -3.0710828 11.729763 6.837823 31.32148 1.7689676 -15.171274 3.3679094 0.3427873 10.010159 27.344126 -34.30955 -8.169481 27.282774 -20.357298 2.6356795 8.739318 0.64099735 -19.770697 5.035736 -12.351949 10.666458 11.999882 25.627378 35.703415 -2.9472547 -22.664127 8.515379 -15.070262 -17.098867 19.428259 0.2788162 12.873863 23.307243 -12.174775 17.785501 14.114583 22.7423 -2.2929966 3.828423 -5.3617697 -2.1548722 35.196045 10.773828 -24.937767 -27.946264 3.0929148 4.7882566 -11.508904 -2.0224445 16.274483 10.198938 -7.201355 3.2544634 10.31917 18.549961 8.051105 31.925707 -4.9281254 -2.9206173 -1.0932373 1.9017588 3.2100818 15.672911 9.683973 4.594701 -17.663324 -2.952208 7.9491262 7.4976687 7.312975 -13.622047 2.0569751 -0.2445506 2.577176 4.1127815 -11.605305 -2.7542384 10.012629 -20.064182 -2.0236683 -0.9753456 -13.034632 -1.3896998 23.705324 -7.1271324 -8.1732025 14.25484 -13.221254 9.369783 -39.989033 2.2684875 -12.795177 -0.12677401 -11.727748 14.799519 4.621304 7.672116 -12.027841 -13.257442 4.459915 1.995403 27.66968 -1.2454588 -12.15117 0.6003699 -2.0202038 -4.773426 8.375493 -8.032064 8.225061 7.147324 4.47641 -3.9231296 -6.8290663 17.514303 11.559249 0.57553977 -0.6068497 2.4698758 3.7561345 -5.309821 13.132985 -17.49693 -14.915725 -10.7625475 6.440968 -13.014037 -1.2370185 -12.11746 17.592665 -0.7817067 1.5597849 -14.435458 16.801506 -7.975348 -12.758431 -6.7034383 6.9997907 4.713137 5.048592 27.168806 -8.484729 -12.683285 16.220137 -9.915844 -8.564238 -3.8484263 -10.143059 -4.603609 19.0369 9.336355 6.539241 -5.697297 12.995284 10.697223 20.254074 7.4493227 13.88153 -2.976197 12.156606 -16.149033 7.3403864 3.3702638 9.502497 13.004412	1-octadecanoyl-2-[(13Z)-docosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (13Z)-docosenoyl respectively. It derives from an erucic acid and an octadecanoic acid.
6917976	3.8134558 14.188827 6.232107 -3.4366772 -6.8230085 -32.8328 -0.5781731 -1.2026149 23.626858 17.213049 7.4903364 -14.293938 -17.910156 26.359577 12.143346 -2.6484284 26.82765 -15.977363 -50.845043 19.333391 -12.017664 -35.531178 -24.14178 -9.411482 -27.306097 5.60745 3.0279412 30.166668 3.1622958 -14.514071 6.2673526 2.372249 4.9936423 20.970842 42.17304 -1.4548458 -6.73317 20.096176 -3.3695211 -2.8637362 -25.06919 9.094953 11.121422 -4.043983 -8.391092 -0.56746686 1.5056899 9.752435 -3.0429204 39.143494 17.319391 -13.460335 21.980345 1.4544106 27.5153 11.95439 -8.137197 22.435146 -7.627829 -6.114783 15.830428 -20.918056 -1.1669593 26.723537 -13.105733 -6.494759 9.937913 8.90397 4.15728 -19.367342 -6.3633614 9.581857 -25.017115 9.096722 7.5050898 -12.776423 -27.02985 30.959496 2.9429119 4.603446 -17.70086 -11.885844 -8.151788 12.506244 9.685068 -8.47438 19.414835 -2.42002 23.13175 -9.99818 3.6600914 -4.761089 -1.8067594 4.9538145 -3.4333732 -2.5821369 14.868417 9.706347 -2.1983778 -10.525477 17.588627 -10.498788 -26.607603 0.98692393 21.408037 15.856836 -8.285 -5.4169946 0.41523805 17.85767 -20.768745 15.047133 9.120373 -7.4513097 29.979288 -22.85258 -9.2313795 6.992748 24.814491 22.418953 19.646954 9.88969 -19.529314 -7.8809524 17.169521 -47.68064 34.34333 16.981907 -26.092249 23.526443 0.172353 5.089744 -29.970518 26.982971 43.85945 12.694844 13.386523 0.1531913 35.172596 30.861286 -22.540285 0.23404169 7.7287564 11.941228 36.805138 -22.595081 -21.904596 31.311337 -29.054646 4.184073 8.075829 3.5273945 -23.904993 11.044103 5.9623938 10.170441 32.995644 23.168768 42.109756 -13.366919 -36.097908 5.0718737 -18.758425 -7.40733 -6.699809 -1.6495422 55.309853 17.77113 -23.74539 -5.274435 17.431807 27.593367 11.426389 -3.02283 -8.629021 -3.05541 19.844595 27.089865 -8.451037 1.5107725 -21.331142 7.388169 -24.895584 0.11144713 9.109545 -5.2662816 1.639012 -14.152253 6.1152663 -1.6697267 17.415192 15.503682 8.665708 2.6340623 9.522908 16.37254 10.193928 -0.6399093 5.677861 9.222509 5.995694 3.8168943 15.186974 29.58552 12.352443 2.5260658 0.72342265 -2.0308084 1.829067 17.83788 3.8366013 -4.085723 -21.800924 -16.110653 -5.368276 16.154074 -0.010131336 -1.5339212 10.562345 -7.708889 2.9672046 -7.6434083 -6.6622796 15.031298 -7.317177 -24.457626 -20.723885 7.100226 11.252033 12.504069 1.8951343 4.6540895 9.0397005 0.09103738 -3.0459397 5.5212913 24.053505 -1.632407 -25.673294 -22.085928 -12.108862 -1.7914883 -6.5571423 -0.02929023 8.058776 5.1160364 0.15531334 -4.8017883 -8.89617 -7.9518104 5.9974065 7.448354 -11.987035 11.0701685 11.671198 23.21556 5.2814746 -30.25524 -9.798827 7.4443974 -21.938654 -6.7156014 -2.5365095 -1.7447445 -0.9164278 -10.893668 15.463287 6.211206 20.484175 -4.8205466 0.11337866 -2.1433125 -1.671046 10.396529 33.114887 23.716131 -5.5662794 -8.855774 8.422832 3.6885915 -10.905425 -8.168961 -0.89026076 -1.7109393 13.867688 -20.95892 -24.143227 -9.956598 31.208355 13.155891 11.470153 -10.224914 44.363594 1.701847 1.7092876 -37.204098 -1.0084074 -6.4983244 15.074444 12.140373	Ginsenoside Rb2 is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antiviral agent and a hypoglycemic agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.
101928901	-1.7764862 8.842157 1.1447757 -4.855884 1.1985354 -12.234393 -5.5467486 5.1929383 5.347592 6.324011 5.031091 -9.791482 -3.73496 10.160165 5.3238235 -3.0990107 4.0631747 -3.4794693 -20.639208 5.3090296 -6.2925777 -8.267512 -11.566463 -6.2309484 -7.8749914 0.7945596 0.809412 8.197483 -0.26457107 -6.8638287 3.1351624 0.9442625 3.9129572 4.367989 12.941194 2.36578 -0.116023906 6.7117834 3.7828076 -3.0255303 -5.1783915 0.030375838 -2.7302709 -1.8257233 -5.699802 0.50785613 2.369949 3.3282115 0.11384339 11.372743 7.157735 -2.6569622 7.722115 4.6422186 8.153829 -2.1731503 -1.735798 0.38584986 -4.236168 -5.139825 2.028978 -5.2388954 3.3096604 3.893011 -5.759603 0.6557969 1.8541936 1.7258697 -0.3711672 -0.6096139 0.78777385 2.4342625 -8.414726 1.7968184 -2.6027863 0.6054169 -8.628392 7.9193873 1.9451466 1.6630278 -4.624782 -4.6352663 0.14115424 5.036557 2.1367686 0.50276715 7.8268676 -0.06347239 6.6729093 -5.518263 -2.4223351 -3.5122423 3.2713778 -0.6271925 -0.010154679 -1.500486 4.5602016 1.4791049 -1.4334521 -1.3580825 2.9374282 -0.11294874 -10.187023 -1.3800181 5.4893246 0.9274706 2.0478256 2.2441921 1.9496772 6.2363496 -5.89042 1.4631047 -2.1235774 -4.463958 9.645089 -7.527981 -2.009685 4.655753 9.669154 10.12816 9.234345 -0.6835538 -10.04613 0.41488665 7.1840906 -11.658387 15.487401 6.84241 -5.262068 8.541656 3.0487025 2.310675 -11.160991 11.234857 17.734608 2.6263058 2.0117354 -3.0611725 15.1234 12.035285 -3.5508976 -2.0665593 4.265974 8.084324 12.834885 -10.487571 -6.4867053 11.428514 -14.740322 2.043202 7.703391 0.47283638 -14.50254 3.3452318 -0.5895418 0.4208146 12.668544 8.965023 13.250925 -6.7089124 -9.419095 -0.27030626 -9.682562 -5.088201 3.9391346 -5.7878923 18.577051 6.0279746 -4.3554363 -1.2694596 2.589547 2.0301435 8.632724 -4.9878263 0.6773143 -1.2434489 6.386467 4.231515 -1.0419867 0.79542327 -2.7909372 -0.9053232 -3.327613 -1.7721038 7.3009324 -3.0292366 0.4844395 -2.908121 -0.89228356 -3.0950005 9.87617 2.2693813 -0.14828853 -0.53980166 -1.7708397 3.8228805 -1.1536517 -2.3552592 1.3713747 0.3193359 4.237124 -3.154443 4.9150853 8.715496 1.1711435 1.614803 0.9119842 -4.6892967 5.5023904 5.392352 1.1387942 4.431895 -0.5334166 2.5429158 0.5096768 7.4358187 2.050821 4.766614 2.0291526 -3.6830823 0.15779111 -8.611247 -5.417205 2.879965 -6.9077115 -3.2930667 -1.3779043 -2.706544 4.020828 -2.0069327 -2.8858354 3.4847598 -0.13255772 -1.2030653 -1.1213555 1.6610186 6.684693 -0.62759894 -3.4285703 -4.2587967 -0.5649546 -5.1895747 -4.585706 -2.1821282 5.0777955 2.7682548 1.7309659 -3.2164774 -2.8548727 -0.0022825748 5.8569345 4.1123013 3.288905 1.4394964 1.3532472 3.8349257 1.5971025 -13.054802 -4.871143 -2.4041178 -6.3082886 -6.5971184 -1.5059159 4.344305 -1.8211286 0.05096911 3.8117323 4.756074 4.137801 0.670372 -0.3938462 2.5416648 3.54926 2.3770857 13.930662 4.493189 2.6797295 -2.7465045 2.5701885 3.2121115 -1.9467366 -1.2616112 -1.4081457 -0.182366 6.8719397 -7.196137 -3.6083243 -4.3684278 7.746256 -0.111057624 5.019978 -0.10025767 10.790794 -2.00849 2.0112965 -9.37567 0.12784073 1.8644938 2.7065268 2.5325987	7-(beta-D-glucosyl)-cis-zeatin is an N-glycosylzeatin that is cis-zeatin having a beta-D-glucopyranosyl residue attached at position N-7. It has a role as a plant metabolite. It is a glucosyl-N(6)-isopentenyladenine and a N-glycosylzeatin.
6991984	2.0273185 2.0296805 1.5234797 -5.1339707 -0.86601245 -4.323173 -1.1094153 4.3382792 -2.741108 2.3465874 2.7275164 -4.2648487 0.20833254 -3.1098692 -2.5418603 -4.569374 -0.97461814 2.2982018 -4.2430964 -0.03627583 -4.8808374 -3.6245184 -1.91802 -8.176351 -1.0904174 5.3951106 1.8151132 4.765611 -2.9946578 -4.6094065 -2.0260055 -5.3420706 0.7015581 4.514787 3.3480158 2.9016232 -2.2146044 8.838983 -0.9643241 7.4259276 -2.7806926 -5.0989113 0.920972 -0.6747079 -6.4189615 1.0115434 -1.6141961 1.3212936 -1.9001582 2.8094301 5.4145956 1.7237494 4.3230076 5.1947308 3.5774426 -2.921358 2.0295885 -2.2249725 -0.23348927 -0.9772745 -0.01726842 -5.4408493 -0.1115045 5.507399 2.4086704 0.27391526 0.6294083 -0.87901926 3.0577607 -1.974258 1.3737514 0.8033034 -3.6155338 1.438699 -3.3665664 -1.1385717 -1.2005485 1.3345282 -0.03870444 1.0311078 -3.6635485 -4.3161035 -0.8737716 2.6997104 1.6454666 -0.27501062 0.3048885 4.2618012 3.7592914 -2.0242589 0.1802277 5.186541 2.0194776 0.46885258 -0.9840543 -0.14947586 1.4875529 -0.59237456 1.6553149 3.1125574 3.384506 1.3768598 -3.3811269 -1.8801949 -6.5547614 2.4916246 0.56810856 -0.9952507 2.6196396 4.7583933 -2.6902313 3.1552484 -5.138837 -0.19931886 1.2102337 -0.4098742 1.4855007 0.5987278 3.0447736 5.2222366 7.5656214 0.48126227 -4.424933 -1.3582325 0.92337275 -7.3397202 3.8500304 6.020417 1.24682 2.539584 6.658395 -4.570327 -2.5913436 1.684108 3.6057262 -0.4021855 3.1436176 0.59844303 9.841527 -0.7272825 -3.196272 0.693013 0.31065762 4.8958836 6.925096 -8.948935 -2.332383 6.11774 -3.3928094 1.3330683 1.7761136 0.27445436 -5.1657696 -0.06132196 -2.485052 1.8330926 5.0681233 5.437374 7.9735327 0.018903606 -8.154106 2.2247736 -2.7747345 -5.204148 3.9167278 -2.5266929 3.312925 5.389065 -3.7233162 4.7498984 1.8202598 3.8882914 -0.15644896 0.9260427 -0.58433014 -1.1426463 7.3829803 3.4337173 -5.0945177 -8.048204 3.3407764 0.44871247 -3.2948947 1.7807761 3.9410453 1.7292852 -2.8048472 1.7009172 2.5199418 6.3322315 3.860498 8.305698 -1.7400985 -0.07448506 -3.671268 1.139228 1.3653319 4.8077083 2.4768922 -0.77861995 -6.492754 -0.76186246 2.730006 4.3855596 -0.09933127 -4.9323664 1.5771937 1.479306 1.0636436 1.6523238 -2.6819196 -0.5545802 2.1714966 -5.2541795 2.4167871 -2.2964885 -6.189634 -2.8569446 4.8461328 -0.6067397 -1.1815734 3.197957 -4.2553015 3.7122803 -10.794001 0.37229872 -0.8557782 1.0114282 -5.213159 3.267233 -0.7410514 1.1887175 -4.7443013 -2.9514222 1.426899 0.6370086 7.581621 -0.8028662 -1.4645293 1.4738913 1.386035 -1.5668377 0.21544157 -1.9465803 2.782214 -0.0853876 1.7225587 0.5125202 -2.6869268 3.1062636 5.375062 -0.1559554 -1.8507777 1.6388808 0.07901354 -0.9424072 4.9250317 -4.472181 -3.3333967 -4.052446 2.1643345 -4.693029 0.9771879 -2.1663783 2.004568 1.0322361 -0.30378187 -3.9289243 4.869575 -2.834655 -4.2139697 -0.32302046 4.961796 4.314734 0.86092144 5.351613 -0.4969486 -2.5828135 0.80172956 -2.8928306 -4.020862 -0.47477967 -1.8832102 -3.586167 5.3235307 1.3845038 1.3506266 -0.6679329 3.7826917 2.0191755 8.418011 2.098535 3.5780811 -0.3698492 1.054957 -4.8306513 2.7338252 -0.11770767 5.142969 3.5035498	Dodecanedioate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of dodecanedioic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dodecanedioic acid.
131708323	-11.34336 22.885256 4.026186 0.45698118 3.3384626 -80.33147 7.580598 4.935411 38.496742 15.266964 3.8651853 -21.080416 -34.89576 20.973553 26.441038 -17.575241 11.544211 -28.137697 -79.55707 43.46915 -34.41051 -49.167015 -32.03729 -20.63151 -25.525486 6.676935 8.382169 20.161545 -6.6875005 -16.074667 -0.6235503 -1.9598457 9.908522 41.106113 50.49708 9.868972 -17.470772 36.973087 6.816924 0.04312201 -35.030064 14.536069 -1.1851583 9.099012 -15.257204 -1.1536024 4.7259235 12.792419 -11.456908 71.981255 23.792074 1.3892915 38.370483 14.033446 44.980297 13.5842285 -23.682041 33.497635 -15.515366 -10.469524 23.196627 -24.939531 1.4813126 15.902638 -32.395573 2.4483895 17.835062 20.200392 2.665165 -20.095661 10.065667 8.284973 -31.269096 10.781124 -4.5840983 -32.87355 -62.110928 43.883476 10.740993 22.806688 -24.128729 -30.570932 -17.050781 17.489447 18.70262 -14.076383 11.863641 14.603139 29.315254 -8.90578 -1.7274535 -6.293993 -12.162273 17.311506 -7.123779 -15.463545 38.12294 -1.0875047 -3.2334442 -7.129986 17.634888 -3.2784438 -52.77402 3.6489666 33.980343 12.176557 -14.070116 -2.7746618 6.5355754 12.83679 -41.97004 22.016356 16.755732 -10.160378 44.160812 -28.661999 -9.355986 22.001352 31.215189 40.56263 38.48942 10.834103 -41.55773 -29.186676 31.605644 -58.538315 61.972736 20.82129 -42.165054 27.827528 4.30278 10.922691 -35.607025 56.63051 70.19602 12.682888 24.718357 -18.424925 49.685707 46.177307 -30.40229 -6.49308 12.890961 13.205644 80.09084 -24.819553 -31.608606 52.99604 -35.322384 3.3041816 35.58242 1.1115655 -17.119898 3.4571831 0.6322655 21.444576 63.850044 22.718302 59.19116 -12.482243 -58.351856 2.4763772 -33.26854 9.139626 20.034399 -14.926281 93.42796 23.004166 -45.01826 -10.688481 31.817165 33.866364 33.03816 -5.653298 -10.65298 7.219519 49.601467 48.179573 -12.481757 -6.9879584 -31.842712 18.311943 -38.989532 1.5267127 6.89914 -2.1335952 7.802974 -24.405077 18.24639 -1.2227498 28.419691 22.223862 19.717543 28.935072 -0.78987616 13.920238 20.647354 4.0390916 3.8988557 1.7440411 -6.146129 -19.386467 28.973545 54.62598 16.927505 4.308846 -4.387124 6.978831 5.1273136 35.475864 -1.7042199 -6.014687 -25.542963 -10.161943 -4.7779927 25.661684 -7.5926046 -8.478719 8.835998 -23.441193 -17.006895 -7.7954493 -13.911027 33.43387 -12.3583555 -41.62376 -29.10329 20.510124 16.805876 18.148445 0.34937263 22.4198 7.900367 9.090101 -6.937859 6.6641183 37.331425 -1.2628882 -50.168167 -22.39874 -11.402686 -9.538221 -9.123699 -1.8837212 18.1523 5.448214 18.66688 -28.97829 -15.4402075 -13.083886 12.78172 15.546496 -18.816145 21.77044 11.1920185 25.78641 6.6685743 -50.94784 -15.771102 13.751182 -20.259064 -22.261106 13.911012 1.9637523 1.1838531 -23.479696 22.99606 21.273685 30.405455 0.8443208 5.66186 0.29956588 4.984244 16.825575 54.868797 38.72479 -4.452952 -23.724123 29.146744 15.708937 -7.871454 -11.164418 9.659936 10.819074 45.70789 -38.899254 -10.9396715 -12.8424425 48.298805 13.804304 30.774426 -33.03055 60.671085 -8.221453 6.301382 -50.37867 -8.945517 -18.046358 38.2391 13.767644	HP_dp08_0005 is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
235672	6.4852014 5.9256644 -3.2509377 -1.0857836 -3.2903075 -3.0139103 -5.578863 -1.7857993 1.1463188 5.1896877 4.8900266 -4.714177 -1.3591981 11.934734 0.6683256 1.4164244 10.082992 -0.5545836 -5.160149 5.591487 -5.747053 -4.857073 -7.4634905 -1.0561227 -6.257059 1.7579312 -0.17564921 12.676817 0.57583874 -2.8322868 1.2110592 2.2961807 0.636391 4.516485 9.105437 -0.9976516 -0.2354967 2.9936895 -3.1895614 0.036311 -5.9230547 0.86309594 9.740996 -0.6001489 0.2474618 -3.2993824 4.315169 -3.252207 -2.9247549 3.2871835 4.157118 -2.7477734 3.1220403 -0.4705209 0.8974625 6.40707 0.19444817 4.464692 -1.662426 1.3736391 3.5286808 -4.5764494 -4.3173857 5.5754786 -1.7626741 -1.5337527 1.2353009 4.341141 1.569531 -2.822503 -3.1227593 2.1555808 -0.92484826 -2.2046592 5.524424 -5.416453 -1.8053049 9.301777 5.687251 3.7211015 -2.3209054 -3.4728305 -0.7432168 6.675152 2.7923887 -6.293856 3.7574677 -3.9291222 11.836643 -6.589079 4.0452785 -3.0832415 -3.7109237 0.9755467 -3.6496403 4.5562677 -2.1710842 0.021257438 -3.4367945 -0.92151314 1.1788568 -10.053829 -8.644671 0.08993039 6.978199 2.9706156 -6.217123 -5.8875065 -5.2473674 6.786642 -6.212742 1.8575969 5.918582 -0.27763095 6.8257456 -5.716101 -0.36651635 -1.3866341 5.372907 6.6202784 1.5300648 2.4239852 -3.7805455 -3.1622984 6.885817 -8.721595 8.106827 3.3247945 -3.7448356 7.992826 2.7900965 1.7770545 -9.25576 1.3422903 8.9562845 3.376372 6.1302714 3.7863336 5.5731416 7.0534267 -5.390721 0.28267422 0.9128666 5.260521 -1.5768629 -0.4999118 -5.352844 4.913612 -3.0785532 0.40259078 -2.6642876 -1.6514101 -5.353014 1.5725431 2.773929 -2.9986796 5.2429204 2.3436747 3.7041323 -3.174965 -5.4707756 1.6626818 -7.4406643 -3.048789 -9.5774 -3.26115 6.3504105 0.7410286 -1.4569709 -2.2838855 -2.7886746 1.1700838 2.3097475 0.41961074 -2.9670515 -2.3761423 -2.7950926 6.0769854 -0.9561628 5.129508 -0.15635304 4.510441 -5.9605455 -0.90249115 4.3656387 -1.239784 -0.32439545 0.20407659 1.1262714 2.176879 6.234045 4.3453875 5.920672 -5.1429906 0.14343219 2.375584 5.073085 -0.48544446 1.5905623 3.0593846 4.296186 -0.65657985 4.6669345 4.9863825 5.2016134 6.043609 2.0456781 -1.12276 -0.030620977 5.4300394 0.6104781 -0.22243907 -3.060767 -3.4342134 2.8626134 2.6318743 1.043748 -4.8877687 -2.364911 1.2937951 5.4137726 -6.879367 -2.91544 0.43518323 1.633744 -6.12474 -0.5787993 -2.1007633 -0.1304105 1.7340131 -0.7919212 -2.4953103 6.593219 -0.11920224 1.1676813 2.9455037 2.2229347 2.0325572 0.9811033 -5.5543733 -5.5720296 -5.573844 -6.316466 2.459407 -5.5091853 -1.3268572 1.9514493 5.1928787 -0.9069141 -4.436758 2.3955152 2.1604807 -0.28859943 2.9177015 -1.2030545 6.453325 5.5236506 -3.8292174 1.1573031 0.27577364 -6.505751 1.2941658 -3.9121442 0.47831392 -8.198622 -4.852985 0.32047635 -2.120621 4.3582892 1.4873838 -1.3989352 -0.71453714 -3.286082 7.4017286 6.8408113 -2.6884787 -1.3353103 -2.2615237 -4.108379 -7.0130997 -9.70364 -5.327061 -0.62571585 1.6273596 0.05244243 -8.553369 -9.845118 -2.3625634 8.651237 3.215353 -0.14024606 -2.3263395 10.195918 0.81793207 -1.807953 -8.811385 2.6322494 -3.3636692 -0.101670176 5.1601224	17beta-hydroxyestr-5(10)-en-3-one is a 3-oxo steroid that is estr-5(10)-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 17. It is a 3-oxo steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.
53355024	4.4829364 8.848554 0.8085456 -8.123893 -0.8822793 -6.512878 -9.317886 4.7355947 -9.8018 8.354648 8.847674 -9.039055 6.0806437 -0.37328678 -0.2864255 -5.618227 1.0366709 10.422677 -17.318445 1.6608285 -3.4274101 -1.5552614 -2.0412836 -17.739353 -7.082987 11.815525 1.4637039 16.910233 -9.606308 -9.04718 0.62364984 -6.683585 -3.3312244 9.511711 15.7933655 7.523282 -5.594376 17.282211 -4.005869 6.1690316 -0.65675133 -14.649139 0.19997695 -1.0397778 -14.9777975 -0.23975796 -3.1004794 3.3392625 -5.215809 5.7882853 11.58255 5.6872764 9.983536 7.732091 3.3748684 -10.146589 0.13540316 0.876317 2.814442 -7.0544457 -3.14604 -15.735956 -0.8066939 19.699669 8.56514 1.3902265 0.52670765 -3.1557243 5.242035 -7.571719 3.4237163 0.8765498 -5.8361335 6.952039 -4.736701 4.481511 -3.6506793 9.905381 3.7151237 4.8114 -8.375053 1.08422 3.4254234 15.341145 -0.17693049 -3.4552743 3.848187 1.4005142 18.219103 -9.174982 3.8189397 3.769814 9.125248 -4.1565547 -0.5229438 -0.21576296 -0.71663046 -1.1589841 4.1613164 10.669926 9.210818 6.658946 -6.859898 -2.6394708 -11.133236 8.837992 0.2795914 3.5758505 4.9918385 12.879365 -7.821614 5.2392898 -13.76711 -6.019205 0.81135726 1.0619252 -8.355679 7.520792 9.046439 15.148773 17.12798 3.2621865 -3.81386 2.18874 8.128938 -23.080894 10.675367 17.65497 -2.2580118 9.441846 15.0798 -12.94954 -2.8674357 0.78844905 8.711255 -8.716371 5.5104814 2.4163675 15.847888 -2.2447264 -6.7502284 4.04198 7.3328543 6.5508213 12.593853 -20.431238 -8.499341 14.072487 -12.048803 -0.97271687 0.44050953 -4.341544 -9.087902 5.443057 -4.17319 4.0584702 1.1287646 15.677806 17.513317 1.0883238 -10.776791 7.3942637 -2.97549 -8.566924 9.7295 2.449672 4.940845 12.405527 -2.612754 8.810844 0.500846 12.75653 -2.6821957 -1.1819164 -2.5989974 -0.53884435 18.812637 2.893452 -16.199165 -15.794844 0.20854476 3.8807178 -6.5466228 -0.3760026 10.076039 8.047884 -5.351967 -1.902242 9.001529 13.282879 5.8559384 17.729136 -4.885225 -4.105198 2.3874857 5.4547777 4.382815 8.318739 11.094249 1.5094078 -3.674895 2.0373325 4.587955 -0.5400846 6.1936045 -10.46969 -0.093002975 -4.5480766 3.7018416 -3.6406212 -4.4196367 2.9363146 8.93137 -13.850675 3.2813644 -2.5294874 -5.507125 -2.0703533 12.500693 -4.621128 -3.3335373 7.8352056 -4.249492 4.644194 -25.225985 4.9591026 -10.028361 -1.2992469 -8.180519 13.925168 1.6616488 4.35881 -3.4767299 -4.8259015 4.12429 -2.2272615 13.433932 -0.7820099 -9.281851 -4.9453897 -2.790082 -6.198843 5.312151 -5.7389636 2.2840474 7.6688867 -0.32373825 -4.8083873 -8.041938 13.266004 8.7106695 -0.6793302 1.1293384 6.8367777 4.0906963 -6.192775 11.374797 -8.994728 -11.011798 -5.875517 3.806242 -5.3369026 -3.3657677 -8.0926285 6.9741077 0.2367607 7.089016 -7.7210383 11.26516 -5.3570156 -7.9319344 -5.8626466 -1.9125849 5.5140595 2.6691463 17.010427 -3.4083033 1.1138649 10.1679325 -8.710854 -9.202569 0.45755222 -6.637132 -0.38468063 12.261074 9.151767 -1.8701385 -2.3163316 9.901304 11.29486 9.138407 5.7755375 8.982002 -1.7951334 5.002925 -6.0557575 6.7393622 1.8411738 5.128666 4.378835	(-)-duryne F is an enyne that is (4E,15Z,29Z)-dotriaconta-4,15,29-triene-1,31-diyne substituted by hydroxy groups at positions 3 and 28 (the 3R,28S-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.
92136153	-17.779877 48.250793 25.818514 -11.823108 -3.1805499 -123.63539 12.811405 -0.81745213 66.4908 29.815105 6.1175666 -31.599707 -55.529152 29.577353 28.513248 -16.064816 35.268837 -53.216866 -146.22517 74.93351 -39.935947 -102.6303 -72.921524 -36.279438 -50.90815 16.354105 24.313993 43.42147 6.4671593 -45.309563 18.229235 -23.694506 12.891149 60.538002 102.07172 7.4331393 -34.361195 70.513535 10.992309 4.7880526 -69.059814 30.32494 -4.575496 3.429346 -24.014614 -0.70674044 -7.4016023 48.164825 -15.848255 130.16522 52.777996 -18.224653 64.16543 18.837523 91.76996 3.136024 -18.289507 68.93435 -24.07002 -18.871935 34.392403 -50.080093 12.461685 46.773407 -41.536427 -1.0265918 37.37253 21.678972 -0.6874286 -42.881634 3.0390189 29.734144 -73.18053 23.838339 -2.746332 -38.762905 -105.667725 69.08 -0.210583 20.317295 -66.11743 -48.64631 -34.2772 23.176325 41.66839 -22.350086 54.41452 21.402351 59.824287 -17.235378 -5.9350886 0.47658432 -3.141531 30.445839 -13.707084 -17.758385 54.55856 14.326279 -6.564243 -24.327848 64.594215 -6.47509 -89.045296 -10.297977 51.83992 21.020952 -16.924826 7.836158 7.203721 42.681835 -48.431923 32.876247 14.777692 -10.445443 93.40019 -58.209473 -29.436934 39.132343 64.55315 52.47726 54.21778 23.734053 -73.25515 -23.046165 50.986088 -119.79728 103.00104 60.657047 -73.147575 54.094894 4.6683264 33.08845 -91.04422 110.08128 134.41685 22.082531 26.015852 -20.283703 113.32537 84.34134 -50.80667 -3.9974012 19.519262 34.311234 139.00696 -63.988056 -47.28907 106.04389 -74.84183 13.089945 44.885994 30.994226 -66.42799 26.973503 7.644023 33.744156 118.79923 69.93891 127.861145 -29.255533 -119.93851 -1.2982023 -61.798367 -5.5269675 34.532215 -20.1064 175.47095 48.440853 -78.28382 3.5021012 48.689293 70.55381 57.0486 -15.662552 -24.55673 2.4592786 98.993576 92.0457 -26.57806 -20.637144 -62.55048 10.847663 -65.90734 11.99083 12.024952 -15.549591 12.346466 -43.36006 28.029013 -0.8610418 47.603134 37.379204 19.597805 36.094643 7.959467 45.64069 21.878149 9.926847 16.887205 14.090603 0.75461113 -7.3591366 36.208298 86.452194 34.265095 -8.794357 -5.759065 1.1413085 -1.3295977 50.681576 17.635891 -18.22803 -43.47023 -22.954264 -24.531332 53.645893 -22.443832 -5.4463277 35.898388 -32.191616 -11.053031 4.2586527 -11.531671 65.36912 -39.98829 -54.74941 -60.49173 31.936846 18.334864 40.162468 1.80213 18.5136 10.595638 2.1633422 -6.4522104 7.79125 64.77585 -3.5140994 -93.66005 -46.208897 -11.964688 -2.8354218 -0.755655 -19.082989 54.1527 8.850909 7.502367 -42.890015 -23.045546 -8.9486885 30.512995 22.18968 -37.975643 35.34918 34.989704 45.840103 6.3689733 -87.761986 -37.110237 20.778728 -40.300716 -46.041878 15.130405 -10.074058 15.436414 -26.128098 44.54864 37.422897 70.87944 -22.986673 9.772924 5.3776913 4.9089594 9.211706 98.347115 86.969215 -16.775818 -43.867714 43.931595 40.316734 -2.7349637 -10.156805 17.589523 5.9605403 65.38436 -54.903057 -36.408512 -18.623857 76.57778 17.024366 45.128757 -47.068516 115.81129 -16.25855 24.468801 -105.92802 -19.588444 -24.288677 56.98544 31.253717	Alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-glycoloyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
25105080	-0.35198918 13.550596 4.055366 -12.3620205 4.4624243 -21.073662 -9.069151 9.198575 -5.8186336 6.6235538 8.839228 -16.41206 -3.0896728 4.829003 2.6790102 -7.187848 0.21932802 2.579272 -25.825083 7.236265 -14.447105 -12.300761 -5.0478897 -22.466496 -5.850415 10.494301 1.6863015 14.436024 -8.163732 -12.849483 0.7488807 -7.3584747 1.7026492 11.91593 13.851683 11.037016 -6.237476 20.428034 -3.2059338 9.489543 -10.864856 -7.5921865 1.2178776 -4.1784744 -14.872469 -2.1377678 2.4674795 5.3912435 -2.9838376 19.605844 16.038233 4.716646 12.234753 7.4911146 10.127126 -8.090571 0.1660882 -0.48090994 -4.5639157 -4.158871 -1.7744887 -16.369091 3.7263958 17.121965 4.3294516 3.3281736 -0.4783553 -0.7549575 0.16882598 -2.5116608 -0.13194302 3.8438878 -9.9476595 9.882873 -4.7169676 -2.870599 -10.548042 15.005812 3.1049085 8.050241 -9.998875 -8.615239 1.1381803 8.201736 3.376765 -3.7931736 11.426433 3.6273794 22.489546 -8.790964 1.5712703 -0.8320583 5.2085466 -0.19832796 3.1876276 -1.1914761 3.7762341 1.867787 -1.1552609 8.336215 7.7585793 4.245208 -14.355034 -4.717684 -1.0671773 6.416811 0.38592884 1.4071226 5.6169066 12.349754 -10.760807 2.961153 -11.053327 -5.5006194 13.458561 -9.659203 -0.89390373 8.041624 11.810949 18.226376 16.962654 6.266066 -18.7895 -2.2158165 12.94887 -27.495543 16.232353 21.550892 -3.9770286 9.272845 17.065884 -2.672589 -13.381393 12.269693 20.996748 0.23148166 2.820478 -3.1146388 22.727535 5.570622 -12.445502 1.3207266 3.6676958 10.936527 30.33305 -24.955912 -9.092275 18.602169 -19.269777 5.007087 16.736723 -4.067256 -20.345568 6.969658 -8.387954 7.18535 15.91529 16.136555 25.718761 -9.33963 -19.320326 2.0607882 -12.115863 -12.313056 16.119904 0.019017342 27.115185 13.27381 -9.881526 7.0665855 6.9162235 14.814566 6.493813 -2.6107457 -2.3933716 -3.6325014 25.943224 11.892674 -22.032425 -19.196064 3.4108512 1.752926 -14.977983 2.211454 12.569285 4.992493 -4.729341 -1.0813062 6.3267922 10.617214 12.378552 14.378693 -3.6521757 -1.5479307 -4.363247 3.3493335 3.2518077 10.474322 5.842641 0.45097518 -6.6421704 -8.524681 7.308284 10.5914 5.8042946 -8.405519 -1.161917 0.23496407 5.873088 6.0621753 -2.5853682 3.1802094 3.7252512 -9.370211 0.31741446 5.752925 -13.006068 1.2858658 12.361798 -11.3726635 -3.1360624 -1.1174945 -10.000687 6.6206517 -27.385387 -0.42725348 -4.608367 0.44359174 -6.346545 8.799104 0.564601 9.509668 -4.2429037 -5.7889338 -1.3746984 -1.3373363 15.207894 1.3566768 -10.158669 -1.2190499 -2.3773293 -9.148901 1.025533 -3.9907 9.685479 2.4590547 5.0446525 -7.8407097 -9.120654 10.604397 9.523729 5.7726383 -0.043424234 5.437394 1.8633989 -0.40795365 11.055019 -17.402822 -10.705033 -7.6946096 -1.2981448 -10.949355 -4.5375066 -1.8775011 2.1017094 -3.4104118 2.729617 -4.398716 14.043006 -2.0864425 -3.5664225 -4.7028985 0.48312697 8.010429 17.83698 16.860765 -3.411492 -4.1113195 10.887544 -1.2392087 -9.254284 -8.703068 -4.958034 3.7123048 19.065416 -0.6996397 2.058721 -2.261971 17.525312 7.953987 12.744964 1.9186649 20.66286 -4.818716 7.089747 -17.830141 5.3970537 -1.2489423 9.160289 11.781044	N-[8-([1,1'-biphenyl]-4-yl)octanoyl]-1-O-(alpha-D-galactopyranosyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-([1,1'-biphenyl]-4-yl)octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
25171280	4.2033195 13.086334 6.4878345 -14.32669 5.7440658 -27.19922 -4.3211694 13.695185 -0.9546686 10.434754 11.100602 -22.231981 -5.6681757 -1.327667 1.6517841 -13.377313 -0.16250592 6.8921056 -38.498653 7.5486307 -17.08209 -18.134504 -6.6852326 -32.603504 -12.354952 17.737814 1.6889573 22.944324 -14.106848 -12.928905 3.085158 -11.743946 0.38813612 20.43266 26.672071 11.383655 -17.249058 40.883743 -4.0880365 15.020425 -14.443336 -16.381449 -0.8604399 -1.5911694 -24.59273 -2.8001509 -6.3525066 11.947708 -2.2818847 32.37044 20.323488 6.437444 21.428337 14.030658 20.62918 -14.529211 -2.3032146 3.4062202 -2.0750856 -7.7852235 -1.2604105 -29.801914 -0.013288848 31.789412 8.1353035 1.0958647 -0.3479527 -0.061175942 8.308226 -9.843759 -1.1107919 -3.1000128 -14.406565 18.325716 -3.9864154 -5.8751726 -16.130064 24.118752 2.0868216 6.808312 -20.306034 -9.948383 -2.4369762 17.567787 8.230687 -2.0064883 12.354994 9.295168 32.056835 -16.30648 6.0778546 15.28542 10.371917 -0.10459007 1.5318396 -9.115938 13.425667 0.14342251 12.37883 15.195774 16.0495 10.550305 -22.509228 0.22511068 -13.13036 17.106144 4.104739 1.5909333 10.475709 23.271496 -17.525455 20.765493 -11.044625 -5.6208143 14.19366 -8.341361 -5.308291 12.665514 20.896229 29.012571 33.798676 11.717884 -26.362228 -7.241321 13.725144 -46.699173 27.8667 25.649467 -4.5280094 19.444038 25.59563 -15.344923 -15.36542 22.965118 30.673994 -1.0259918 18.183634 3.5158308 37.375107 9.017354 -24.143345 3.5553992 2.995066 11.659595 43.317177 -36.68855 -19.144962 36.4589 -26.854065 5.193502 16.641369 1.4532311 -17.60076 6.437859 -13.659545 15.500376 27.744171 30.355145 47.507233 -2.8207712 -35.338306 6.02028 -20.76894 -14.520778 20.46141 1.7158164 35.522106 26.912624 -19.716385 15.47223 17.87067 28.470863 2.46221 0.6915939 -8.819634 -0.018947944 39.084793 21.557413 -30.222063 -30.25578 -5.548708 7.966236 -18.111053 3.2695887 17.2296 8.124822 -2.0509267 -4.7767344 15.736642 19.787722 10.340586 32.811844 -4.2751584 6.664054 -1.0407557 6.473077 4.652926 16.702166 12.566709 6.1377187 -16.794138 -6.656274 14.579232 19.917366 9.221126 -17.939259 -0.010669768 3.3221893 -0.05354742 11.208797 -9.909241 -5.4573336 5.0937896 -25.153109 -2.942829 3.423605 -18.032162 -4.9136944 21.607285 -13.671748 -11.628113 11.111591 -13.655641 17.762897 -41.99068 -4.086353 -18.422504 4.599691 -8.838244 21.659128 0.6584769 8.4760685 -9.716839 -7.7814965 -1.4006885 3.8286903 36.45572 1.2262467 -22.065561 -0.911299 -5.7149315 -9.831959 7.3477573 -5.9816437 11.944574 10.238356 10.209228 -13.404824 -11.691933 13.683826 14.098936 -0.060900047 -9.18924 7.1336117 6.939193 0.9572687 11.194209 -29.560146 -20.610155 -6.950165 -2.8640866 -18.027128 3.208659 -10.990657 13.814 -7.207551 4.65156 -11.536042 23.004044 -6.3675246 -11.442838 -10.1178665 3.672108 9.04718 13.597815 33.84295 -11.364412 -17.096891 23.788086 -6.9133506 -13.103724 -6.9062634 -6.999635 -4.27061 27.690584 0.5792866 1.7296578 -6.164686 24.54531 15.7602 23.627243 0.12488144 27.587597 0.46598843 11.628975 -26.960781 12.137695 -6.1900578 17.510159 15.227556	2-O-palmitoyl-2'-O-sulfo-3-O-triacontanoyl-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with triacontanoic acid. It derives from an alpha,alpha-trehalose.
787	-0.13660656 0.6852956 -0.4979225 0.21545273 -0.23957556 -0.2760389 0.06309155 0.088863 0.08806733 0.19645494 0.17134824 -0.40748328 0.19329473 -0.015524954 0.07570146 -0.4795844 0.031790134 -0.57837933 -1.2100625 0.70391273 -0.17447567 -0.45055476 -0.43423694 -0.16470093 -0.42319325 0.238574 -0.42578653 0.20765673 0.2686101 -0.72529936 -0.27536666 0.009586694 0.455049 0.7483985 0.8736408 -0.015316863 -0.37350178 0.05086402 0.669608 -0.121218495 -0.39066184 0.19916794 0.15465754 -0.13833298 -0.61770463 0.20606713 0.13435976 0.18740296 -0.089634046 0.13989657 0.021651983 0.015513331 0.16327381 -0.0080880225 0.13859549 0.24155718 -0.06294873 -0.3565002 -0.17064402 -0.43614048 -0.076870374 -0.24559295 0.42540595 0.26434457 -0.553694 0.42347264 0.26009423 0.26824355 -0.46585315 0.2533586 0.14005065 0.47049642 -0.71500254 -0.19959581 -0.19354492 -0.015272781 -0.13951653 0.4330779 -0.030802444 0.5554154 -0.18961316 -0.2763105 -0.33220652 0.5528443 0.15692593 -0.18551937 0.16832551 -0.05213853 0.38835073 -0.119227126 -0.38824874 -0.29512987 -0.26537985 0.035310067 0.10713072 -0.13561353 0.32400602 -0.17777683 -0.06587342 -0.047793612 0.42500013 0.03382978 -0.19999656 0.084375605 0.2914332 -0.21503836 0.38915598 0.36198154 0.019516923 0.013561994 -0.24730852 0.1389621 0.006410286 0.20992827 0.44805717 -0.1072734 0.07642858 -0.025628092 0.39799628 0.4667158 -0.14447962 0.020781063 -0.609971 0.23023692 -0.28263468 -0.15857159 0.10997869 0.4714747 -0.17064999 0.0026352704 0.38510454 -0.062992394 -0.27855676 0.20115197 0.46701294 0.09346607 -0.07170488 -0.018587485 0.61720383 -0.034664936 0.23183557 0.16776508 -0.0162794 0.11628442 0.7227546 -0.23105042 -0.78656745 0.73540115 -0.43689156 0.10448088 0.57846856 0.013712861 -0.4063158 0.15392393 -0.47850752 0.4767633 0.6423276 0.24108687 0.1144247 -0.29438648 -0.099016435 -0.32644263 -0.27033034 0.2586375 0.18105084 -0.7033415 1.2472306 0.52879316 -0.15936711 0.029035732 -0.19122036 0.15201375 0.45645833 0.027431902 0.26995474 -0.020350052 0.31345457 0.23200847 -0.052210737 -0.04372762 -0.16765758 -0.43573117 -0.5249432 -0.3285154 0.09397427 0.46859556 -0.13398731 -0.093805894 0.20498733 0.059624687 0.48581424 0.42860585 0.23397984 -0.16588318 -0.13875455 0.69748914 0.31694666 0.022586463 0.43724483 -0.039264657 -0.052439205 -0.4831121 0.47002465 -0.016870722 0.25794587 -0.14354068 -0.10699735 -0.07479374 -0.067798994 0.23859054 0.19031723 0.4770024 -0.06748322 -0.045257565 0.42486852 0.09887208 -0.10713773 0.70174235 0.32555357 0.23551138 0.3554039 -0.6570359 0.008652046 0.33758104 -0.7120888 -0.1543253 -0.47025537 -0.5197327 -0.12298806 0.085529655 0.13239087 0.5466578 0.0013916343 0.3891838 -0.17623885 0.22836757 0.36886317 0.24704376 0.029339805 -0.20141013 -0.055724986 -0.25294656 -0.30472803 0.4274333 -0.2908185 -0.27979052 -0.01931978 -0.19521514 -0.16374733 -0.061286733 0.23513445 -0.11103743 0.22525659 0.6866703 0.2650755 0.44018653 -0.10551678 -0.5941241 -0.024046324 -0.032869536 -0.39917016 0.028313026 -0.31784925 0.2562645 0.28710318 -0.40135014 0.5402843 0.3408178 0.6393336 0.1977677 -0.5578591 0.35943973 0.053828083 -0.065665916 0.42033 -0.4007934 0.17312594 -0.08148676 0.1498437 -0.35546243 0.07304991 -0.46177527 0.006160237 0.095540494 0.4969094 -0.71994126 -0.15571994 0.35309255 0.027772889 -0.038869783 0.2600431 -0.55619603 0.27412343 -0.19134197 0.3079697 -0.46701252 0.20114595 0.22182578 -0.045536444 0.028867103	Hydroxylamine is the simplest hydroxylamine, consisting of ammonia bearing a hydroxy substituent. It is an intermediate in the biological nitrification by microbes like bacteria. It has a role as a nitric oxide donor, an EC 1.1.3.13 (alcohol oxidase) inhibitor, a nucleophilic reagent, an EC 4.2.1.22 (cystathionine beta-synthase) inhibitor, an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor, a bacterial xenobiotic metabolite and an algal metabolite. It is a conjugate acid of a hydroxyazanide and an aminooxidanide. It derives from a hydride of an ammonia.
24848333	1.032008 8.328723 -2.2305539 -4.819228 -1.3872926 -8.347683 -9.022226 3.7437906 -6.4019294 4.879884 6.499778 -7.8245926 2.039698 6.664252 1.9953362 -3.1598945 3.9730675 2.6312761 -8.862992 6.2790184 -6.8570595 -1.3803864 -4.012536 -8.656216 -2.0729418 -0.21973126 -0.38280442 10.627412 -4.150004 -7.579647 -2.1360922 -3.3798246 0.9316256 4.527889 2.2488616 4.2004967 3.0551927 4.8737354 -1.6177181 3.2633977 -6.1803203 1.7585082 5.898885 -3.1081502 -5.705025 -3.2943969 7.1403937 -3.3879902 -2.7165005 2.4791868 8.866611 0.6131519 3.0347967 3.101674 -1.414671 -1.6844444 -1.0852281 -4.5344586 -5.1569915 -0.25299543 -0.9343968 -3.280171 -0.5890534 6.9745655 -0.52120584 4.8007827 -0.9394943 -0.98142284 0.8415477 3.3307018 -0.32923782 3.6112525 -3.2688751 1.1031153 -1.3948344 -3.321396 -3.7983825 7.7681527 5.2931647 8.86895 -0.677585 -3.5720472 1.8700455 4.806394 -1.723761 -4.449095 3.8517709 -1.2274288 12.639405 -3.3679266 -0.23383027 -4.283913 -0.5089068 2.0018039 -0.8757238 4.0375924 -1.3525821 -1.3147473 -6.0757284 0.409155 -1.1739434 -3.5184689 -7.255641 -3.1675105 1.1294894 1.2679858 -0.461747 -5.3061376 -1.6207265 6.1533546 -1.9432355 -5.2123356 -6.8615994 -2.2795305 6.7260966 -4.346361 4.0346603 3.3786824 2.5749688 7.027548 1.7894841 -0.1626182 -7.1018214 -1.1522664 7.930432 -10.269455 7.9719667 8.772163 2.3438153 3.2881536 10.029418 0.09490324 -10.2600565 4.350157 9.0637045 3.246323 0.22567388 -1.4202802 6.181549 3.9968011 -4.3692675 1.2787138 0.8692902 5.1007237 11.813608 -9.659132 -3.356655 5.080851 -6.0137534 3.6060429 8.479419 -6.5840416 -13.173135 1.7073572 -1.8812175 -0.21689026 6.2932606 2.9779155 5.328006 -6.437012 -6.6128087 0.4259275 -8.249751 -5.804339 2.4116175 -6.126766 14.600071 5.928685 -5.2756243 -1.7971463 -0.7106142 0.3619451 7.1054134 1.8380497 2.116067 -5.115717 7.5654063 4.6440907 -10.2712965 -3.689715 9.644894 1.0559381 -7.1434712 -0.93503314 6.2279086 1.3319838 -6.964038 5.136859 -1.4356489 2.6833682 9.985576 2.7708383 0.64341927 -4.1232605 -4.883584 -0.69226223 4.9023347 1.8840942 0.99917555 0.46353614 -0.6874556 -9.9352455 2.5467339 5.520429 0.8471639 0.51642287 2.9456437 -2.0243592 6.291244 6.053573 0.10352878 5.9321055 3.478868 0.12062763 5.7478395 1.5317173 -5.5181203 -0.016321413 1.301081 -2.473908 4.1038704 -7.615187 -7.9283476 -1.0857979 -13.041731 0.0127293095 3.8949068 -1.0627408 -2.4032109 -1.2507341 3.3326159 7.591129 1.7580765 -2.9168162 -0.16870269 1.3869944 1.1615279 0.9790199 -0.062295057 -1.0868145 -0.29335797 -7.0047655 -4.6931095 0.44556898 -1.2189574 -4.9705434 4.0539265 0.48831922 -7.6343617 1.6524491 5.8014474 8.316695 4.633258 -0.7551626 -4.796341 -0.29469 5.879633 -5.757157 -0.65551025 -6.0294724 -0.47466606 -3.352143 -7.3955903 0.2524191 -6.1832414 -1.8076274 -2.001597 -0.33389857 3.8192585 3.842105 0.4935134 -3.1587584 2.124949 9.39982 12.710941 -4.4440436 1.0179273 2.4254937 -2.875814 -3.8513274 -9.463176 -7.7923307 -5.929231 5.8182673 6.913282 -3.2026162 3.8591342 -1.7255394 6.11301 0.78114206 5.4629927 1.214545 10.276213 -5.0599446 2.4508264 -8.366326 1.4865354 -0.1532146 2.4901783 6.5955706	Benazepril(1+) is an ammonium ion resulting from the protonation of the secondary amino group of benazepril. It is a conjugate acid of a benazepril.
86289684	7.80469 7.788484 -1.3732868 -4.4430914 -0.97302353 -2.523152 -9.621273 2.8118048 -7.1499643 4.7009363 7.437219 -6.193338 1.3904629 4.0380535 -0.6833551 -1.4433075 7.357153 1.9664414 -2.7214563 5.1252804 -5.103049 0.6808156 -8.120171 -8.081073 -1.5597799 0.59186906 0.42197087 10.579232 -3.252223 -4.219489 0.8076014 -0.86273956 0.50866735 5.536372 4.648915 -1.8337389 3.729444 4.6671915 0.19261414 -1.3943272 -6.495076 -0.46346146 9.081152 -2.5646346 -3.5561295 -2.0295622 4.001842 -3.9324145 -4.609914 1.8092543 7.8594165 -0.82519114 2.123625 1.7580216 -2.4425547 2.232874 -0.38702032 -1.3990034 -3.0486152 0.84559405 3.0453558 -4.1667433 -3.100366 7.8574677 -0.39689723 3.3905084 -1.5998056 -2.760942 1.8816333 1.9925532 -1.54505 2.2065706 -1.8701779 -1.1314967 0.48153192 -2.9295874 -1.1055362 10.2148485 6.995093 6.9176683 -2.0368242 -4.3290153 -1.7782087 6.42718 1.7519553 -8.101251 1.2401211 -3.7231 14.891928 -2.7547505 0.947299 -4.9298377 -2.5027108 3.2757964 -2.4235191 5.177544 -2.2766151 -3.553435 -6.754436 1.4503008 0.6260873 -6.184939 -7.719261 -3.2518997 1.3102872 5.4126787 -3.3300898 -5.254308 -1.9106506 6.8232474 -3.320786 -0.5570332 -0.7485651 2.03664 8.421696 -4.791352 0.8422321 0.863224 4.068428 7.9247537 0.99086666 0.43095374 -5.6928334 -0.56151813 6.516754 -9.563127 9.076723 5.5378594 4.2445135 5.5172286 6.0766697 0.6623376 -11.652002 4.3679276 7.3128014 2.599633 2.1449847 0.005729094 4.871161 3.986343 -2.729961 2.4628866 3.983979 5.0190825 4.2765965 -7.2627544 -4.9643474 7.2835593 -3.8337295 4.736538 -0.2600717 -1.8371544 -6.097426 0.5154414 -0.29656717 -1.6500698 4.2629237 3.176852 5.2864375 -4.2280455 -2.880743 -0.68137413 -6.3206234 -4.513983 -1.3467735 -5.683194 10.177823 4.3490353 -2.9239726 -0.6508785 -3.8176563 0.106721014 4.7799654 -0.10625262 0.72724646 -1.6997739 0.91292655 3.1190717 -8.311028 -1.8757199 4.2565923 2.679443 -7.576992 -0.99715835 7.3603897 1.5569187 -4.8836 2.066987 -0.8093831 4.907562 10.783751 5.0597043 2.8003464 -4.280565 -6.026479 -1.4287683 6.159732 0.19464973 2.2140384 2.8215103 2.3818023 -4.5367794 3.419854 5.21672 3.040124 3.437147 1.8905561 1.3273679 1.6237426 8.89377 -2.0844903 1.9684713 1.6467032 -2.3816953 8.52291 -0.5220206 -3.0039413 -5.672702 -0.42103797 1.709179 9.1711 -5.648073 -7.130711 -4.4945087 -7.316099 -2.5196807 0.19718316 -2.2455328 0.8064822 3.4337585 -0.6253332 3.761087 2.7041872 -1.853197 2.8798678 5.6395245 0.3246857 3.4466872 -0.5492224 -3.446398 0.44779897 -5.093361 -6.0648556 2.8069057 -8.334146 -4.6781573 4.932667 4.9266863 -8.137558 1.244338 6.390788 5.02199 7.341879 0.22235139 -2.534405 3.8249545 4.5659037 -7.9128056 1.8451576 -8.492147 -5.8532853 0.4597468 -5.6152573 0.39493918 -6.0623736 -4.001473 -1.9823434 -2.3987696 7.7161827 3.9362073 -0.07344584 -1.618146 -0.12027984 9.703879 10.995067 -6.7487745 -3.382131 0.9192753 -5.5549498 -4.9159155 -10.413806 -7.0792117 -7.6072435 2.4750967 3.2981412 -5.5746384 0.17479351 -3.3306334 4.368191 0.7311307 5.2860007 1.9626617 9.045056 0.0859896 1.9820551 -8.551339 3.4587593 -3.2836084 -0.039768085 6.311338	Pipamperone(2+) is an ammonium ion resulting from the protonation of both of the tertiary amino groups of pipamperone. It is a conjugate acid of a pipamperone.
2733504	-1.076151 4.3527436 -2.0834343 -0.8277879 -0.61735964 -2.3617773 -3.361611 1.7601088 -4.2350254 1.2567618 3.121458 -2.4642303 1.5298887 3.1350667 3.5598567 -2.78389 0.54923666 0.87660766 -4.467241 2.7903671 -3.5736802 0.5345759 0.056191273 -3.3587933 -0.061677217 -0.4108357 -2.599627 3.2083597 -0.15422268 -4.6587715 -2.373337 -0.54599273 2.1018453 1.008883 0.072877035 1.6385044 2.2967596 0.08993238 1.754765 -0.53287923 -2.2898548 1.3768415 2.7441683 -3.3298562 -1.9363595 -1.8964702 6.3140326 -3.3185508 -1.4452019 0.31080604 5.16539 -0.45130503 1.4171462 1.7949073 -2.2463698 -0.13798916 -3.1524727 -4.936665 -3.7984567 0.8328318 -0.77028006 1.2844504 -0.7431795 1.0536215 -1.4433343 3.590588 -1.5936925 -0.012400664 -2.1919339 2.4872265 -0.78914845 3.1922402 -0.78005946 -0.034465745 -0.50264883 -0.5335623 -2.5387018 4.946344 3.2730412 5.086557 1.8301845 -1.8696963 1.6656483 1.0670605 -2.2756612 -1.3559105 1.85261 -4.163352 5.0640163 -1.080898 0.0714725 -6.715276 -0.48476136 -0.14154637 1.1677308 0.904608 0.16159095 -1.1955198 -4.7232733 -0.24987078 -2.3529308 -2.5359228 -2.3306236 -1.3779109 3.1912956 0.3813391 1.0507514 -3.0107296 0.90432626 0.6512135 -0.5959739 -2.3811553 -2.4682784 -1.4701223 3.107255 -1.250412 2.7830544 -0.38232586 0.60326576 3.130736 -0.93225557 -0.6844366 -3.2228825 0.078271836 5.042205 -3.8095665 1.3478254 3.901662 1.439806 -0.40907255 3.9355762 -0.692855 -4.945526 0.04850529 3.1606407 2.3634996 -2.0069668 -4.8969474 -1.2416632 2.0523696 -1.3147458 1.8523011 0.097776204 2.6840591 6.6116643 -3.0677087 -1.7396042 0.30907175 -2.9490957 1.2115897 7.781302 -5.352017 -7.982801 1.9933453 -2.140904 0.22186717 1.4562527 -0.19423497 -1.5724268 -5.932031 1.4706497 -0.8202031 -3.0048525 0.2670856 3.183592 -2.2514179 7.2112937 2.3993652 -1.9835322 -1.5143304 -0.9782023 -2.4707384 3.5044954 0.35285622 3.582463 -3.0885901 2.2959688 -1.6155219 -3.732164 0.03973338 5.657362 -0.043698635 -3.4004698 -1.726697 1.4463365 1.1707976 -6.73464 3.1751323 -1.92028 -0.13233571 4.4961543 -0.8849085 -0.45337847 -2.0532775 -3.454288 -2.881679 3.4029207 -0.41098118 -0.11755748 0.0012874454 2.1548698 -7.1063724 1.8359091 1.7072585 1.2814283 0.67346925 0.24058273 -2.9814043 3.9242094 2.010658 -0.5626906 6.7496433 2.0371659 1.609706 4.9621625 0.8550005 -2.2503126 3.5374985 0.5893894 -0.6164777 3.2018595 -7.738389 -2.657319 -3.3183382 -5.685778 1.2440116 4.788378 -2.6969202 1.6916893 -1.9322325 2.4718418 7.519283 3.1268952 -0.894558 -1.2453742 -0.79949224 -3.224316 1.29459 2.0889688 -0.5657854 -0.17621377 -5.9910913 -3.7677941 1.2518504 -2.374419 -3.23848 3.2922173 -0.9017731 -5.0151 1.0750101 0.8033326 4.1817694 5.254266 -0.72734433 -1.2190955 0.6579907 2.0186715 -2.0079982 -0.19464454 -5.5664773 -1.3759662 -0.6153206 -5.462279 2.5841334 -3.9650376 -2.2765915 -2.3624637 -0.21407959 0.85033 3.3949385 0.32961702 -0.4650994 0.8903527 5.9160147 6.658787 -4.361827 2.88557 4.4474583 0.30718094 -1.8964071 -3.9478996 -6.527201 -3.8895717 6.05343 2.865028 -1.9564129 2.23485 -0.16707718 2.4634361 0.2851759 0.38361767 1.1498083 3.4714162 -2.5189207 2.689348 -1.5700228 1.5225962 0.541084 -0.42880043 2.2326884	Dibenziodolium chloride is an organic chloride salt having dibenziodolium as the counterion. It has a role as an EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor and a G-protein-coupled receptor agonist. It contains a dibenziodolium.
11787341	-0.5966547 14.097209 4.96511 -0.7220421 3.0616875 -29.312588 3.3223267 1.9788322 14.439088 6.802111 0.05954483 -10.185446 -13.087522 10.701518 5.5505624 -3.3702238 7.015098 -7.9880066 -35.270554 17.116856 -11.133307 -19.905523 -15.360561 -10.406152 -14.892766 7.8285103 1.9846493 10.701889 0.25034332 -7.563723 1.7420473 -1.497068 4.5255566 14.319533 26.647387 -0.25056273 -7.5893135 18.006746 0.23823914 1.3953762 -16.602509 1.2826502 -5.0390034 -0.061685167 -9.16217 0.86389476 -1.8338407 9.531633 -2.4938896 27.121845 11.676752 -3.188989 13.423662 2.3523946 21.376415 -1.9884249 -5.7276335 11.181031 -6.676641 -5.6014433 4.988836 -12.605171 3.6690962 12.668445 -6.6658006 -0.36601117 3.5241816 5.695892 -0.794645 -9.8994875 1.0978856 7.6484904 -15.402518 7.660121 0.8187004 -7.142872 -21.591236 16.874853 -1.21308 3.6677775 -11.880496 -10.886258 -6.778279 5.026298 5.5428014 -2.2396686 14.300264 5.192465 13.253053 -6.1545777 -0.97804934 0.035266906 0.37550843 2.5370667 -3.1362953 -6.8818855 12.621906 1.8524687 3.6377454 -1.4234287 16.071941 3.5778744 -18.651844 -0.45346385 9.78153 4.8695188 2.342127 3.7486665 4.440358 9.572747 -10.94294 8.997628 2.7511609 -2.0869806 20.393543 -12.596138 -4.698309 6.004363 14.885758 12.866375 16.354334 4.5292883 -22.118504 -3.276932 6.83045 -28.860323 23.68556 12.728681 -15.932434 13.071956 4.624495 2.105638 -15.600999 21.262024 31.729954 4.488854 10.782781 -3.996519 22.603647 16.91624 -12.339897 1.2601918 6.029016 6.4090686 32.312576 -11.740157 -12.263215 26.007214 -20.055174 5.350345 15.52277 6.147463 -14.231637 4.4239507 -3.7173848 11.041704 27.952175 16.675486 28.379826 -6.6014276 -23.77409 1.518044 -14.786688 -1.2814194 9.779201 -4.3722134 39.044224 10.85556 -13.933547 0.48738545 12.528337 16.900726 10.685368 -4.826985 -3.9797716 0.5720191 20.281893 15.268177 -5.500599 -4.7453256 -14.090321 2.3885226 -12.751734 -1.3331598 5.8014426 -3.8942883 7.0916805 -12.446274 6.260089 -0.5600418 10.288024 11.988443 2.5032506 7.3414454 -1.4565374 11.863438 2.538073 2.989213 1.874586 2.4363072 -2.2071104 -3.1769564 11.101316 18.120924 9.208604 -2.4534998 -4.3216634 1.6974849 0.45478374 12.968618 2.0133247 -2.5552275 -9.64395 -6.1137633 -6.2187138 10.644725 -4.9386945 2.6165843 10.460234 -9.64949 -5.105021 -3.6426978 -0.7568861 13.837147 -10.558971 -15.463455 -16.102282 2.1857867 5.5693073 6.597288 0.5374382 4.870178 0.86586416 2.9540596 -4.012167 1.3337408 19.622547 -1.2345113 -17.078684 -6.3998737 -3.9296627 -3.9419632 -0.50970167 -3.0145888 12.948516 3.2602756 0.2710138 -10.88047 -2.7031794 -1.2017837 5.8185287 3.7894166 -7.336999 10.1677265 9.553699 12.509738 -0.29890236 -25.047888 -9.387959 5.4694796 -10.496663 -8.872432 3.4985263 -3.2184587 7.470439 -6.155055 11.747171 4.728236 12.905076 -3.5757608 -1.4134152 2.325051 3.2364497 -2.8485851 21.090286 22.19288 -3.1085453 -13.770048 9.373768 6.714246 4.3656597 -8.141028 -1.7737017 -2.767231 14.961534 -12.835149 -6.1053114 -6.7161317 15.148778 4.1552258 6.6102986 -9.725036 23.018217 -2.3542566 5.903173 -20.208015 -3.0425344 -3.944724 12.986714 6.633301	(alpha-D-Man)-(1->4)-(alpha-D-GlcN)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a disaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol.
132282495	9.920683 22.273312 8.130716 -13.072437 8.577989 -30.424463 -5.5089655 20.382215 5.601964 16.403429 18.705568 -19.072552 -4.870749 7.4293 5.253655 -12.379799 5.1600223 2.224375 -43.31053 13.359354 -27.047651 -25.70168 -21.391754 -27.39955 -21.2455 15.461613 4.2761927 25.35484 -11.774319 -18.85466 0.500486 -6.226922 2.8608167 21.251518 28.642515 11.921198 -2.4429357 33.41439 -3.7526672 9.711583 -19.74991 -7.384622 -3.042902 -8.370182 -24.35148 -0.18308875 5.8340507 2.845193 -4.192317 17.633669 28.816599 -0.75583595 20.752821 12.883397 26.005295 -11.0385275 2.9847968 -0.23624076 -8.946389 -13.269841 4.712716 -21.142101 8.700433 24.528215 1.7486687 -2.1894045 7.0377474 2.0306132 7.5056143 -3.2650726 -0.3860863 6.800459 -24.959991 14.455641 -2.8043208 0.39206848 -23.055742 15.029087 6.502669 7.863815 -18.121477 -14.836632 -1.3847814 12.477358 5.970057 -3.94449 17.720098 10.861215 27.056126 -14.241136 -2.571433 5.4267554 11.123565 1.7327406 -8.232551 -2.1923163 17.813482 -2.512116 10.6345415 8.79923 16.696188 12.100032 -16.84955 -2.322375 -6.3000913 3.58379 1.5611551 -1.9837211 11.088781 30.892815 -24.372007 2.3316364 -15.049403 -2.9223037 21.730947 -4.007729 -4.3066487 3.3318646 21.438318 21.545797 30.45502 1.3428295 -34.534508 -2.439946 15.951909 -40.939175 36.970913 24.42864 -4.6571665 26.536522 21.167866 -6.266396 -23.737928 25.402447 34.472023 1.5672232 14.714993 2.0443194 38.59453 17.904266 -8.713503 -4.7220006 4.603203 20.964117 39.87632 -34.163166 -11.627407 40.38215 -32.037006 4.548549 20.716684 3.457436 -28.048203 3.559582 -11.497498 10.214853 27.687668 31.055035 38.101017 -12.066898 -25.983568 4.2729335 -27.661179 -16.289452 15.7242565 -10.553751 37.32204 22.427664 -24.575409 4.819128 13.103717 21.528713 10.522379 -7.9073486 -1.2787862 -8.272016 37.072575 16.506403 -10.44834 -16.563581 0.20247461 1.3171499 -13.678913 -2.0603456 17.263895 3.349906 -3.9303536 -5.1774516 8.496123 7.2086906 18.317444 24.709936 -0.34140903 -2.429913 -8.255376 7.66483 2.2724917 3.1500962 2.6640508 1.0162035 -15.375223 -11.570401 16.115177 24.129278 6.341077 -3.9653118 2.1834552 -2.6370485 11.559359 15.309971 -0.20926103 0.5366779 1.062342 -6.3062854 -2.4766948 12.5133 -10.195133 6.1087656 19.68218 -4.84223 -5.4156904 -4.630653 -12.968191 12.312278 -31.961824 -11.968168 -10.681676 0.13662243 -2.8410785 5.017353 -1.9203775 14.568494 -9.289741 -9.214054 0.3610312 2.6626067 31.205595 -3.6821444 -8.031314 -5.0434585 5.7264934 -4.2792606 0.55726117 -9.076262 17.955992 2.9665055 6.612038 -9.747704 -6.322244 3.2466629 19.445747 6.955744 3.5488822 3.3767645 0.108992934 8.543006 9.851745 -30.28917 -12.515049 -6.7799006 -3.5417547 -13.577496 -2.4789946 -7.271741 12.299429 -6.600481 7.1255636 -2.269385 18.220104 -8.794031 -5.7200108 3.655705 16.0076 0.26713133 26.326244 17.377834 -4.6161385 -20.184887 7.3524923 1.0558268 -1.2390536 -10.944377 -10.765874 -2.5546803 21.556086 -9.197325 -1.8237067 -9.212536 16.464226 0.6724938 22.658112 0.15028219 24.240791 -5.7436495 8.146389 -26.688435 2.0089765 7.031433 11.269554 13.58101	Oscr#36-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#36-CoA; major species at pH 7.3. It is a conjugate base of an oscr#36-CoA.
5312427	2.2220874 4.1434417 0.7741584 -4.626742 -0.41830617 -3.1956651 -3.1822777 2.6653247 -5.915205 4.4418807 6.319056 -5.3683586 2.8256922 -0.37231782 0.095387295 -3.2639089 2.4987056 4.308346 -7.6809564 0.6614764 -1.5312902 -1.8246871 0.68077606 -8.398336 -2.6006143 4.439363 0.9988461 7.756025 -4.2186065 -4.934079 -0.1606631 -3.777649 -1.1800183 4.554602 7.4902844 5.4668236 -1.7017826 8.639974 -0.5773479 5.2658668 0.02292423 -6.292721 -0.7918197 -1.5992931 -7.286475 1.8786697 -0.7883953 1.8443155 -1.4065166 3.72457 5.302287 3.7048225 5.242679 5.172775 1.9962338 -4.683372 -0.26138642 -0.3881889 0.8395173 -3.2840776 -0.027379863 -7.7570367 0.052560933 9.712721 2.9142318 0.84102154 0.64070225 -0.852878 3.571916 -4.7671494 2.248993 -1.211204 -3.6220534 2.293517 -1.0686147 1.1968131 -1.5890627 5.451482 2.6961586 1.2075642 -3.6890993 -0.5366976 1.3055435 7.286953 1.3728473 -0.6657891 -0.29366925 0.9651037 8.12236 -5.798904 1.6172392 3.9041421 5.77979 -1.312665 -0.55763346 -0.8229536 0.17151716 0.09636342 2.6952746 3.6050408 3.0155368 1.7625345 -4.3140798 -0.994589 -6.1411138 4.6613107 -0.073321685 0.7189319 3.2234986 5.8499727 -3.4723127 2.6223614 -7.760794 -3.0999904 -0.9624353 0.55860865 -3.2012408 4.916611 4.442526 7.3086944 9.241182 1.5815396 -0.045904234 -0.01653668 4.7764387 -12.391904 5.786478 9.015532 -2.1341848 6.437028 8.024788 -5.5701265 -3.3756669 2.1309226 5.7199254 -2.6942415 2.8157725 1.1840507 10.169155 2.152751 -3.7066529 0.79204094 1.2597432 3.7271729 7.1038566 -11.951106 -3.9420354 7.389272 -6.4525614 0.31265986 -0.012409747 -1.396575 -7.3848777 2.2685297 -2.3924892 1.8206592 2.3900864 7.0272613 11.206091 -1.83727 -8.958402 3.449907 -2.405498 -4.586964 6.204579 0.23990585 3.2566192 7.6685996 -3.4857764 4.8794594 1.9586283 5.7646294 -0.21513547 2.3077087 -1.1011739 1.0109167 9.682022 3.0590024 -7.0040274 -6.2157745 0.95746416 1.1414225 -3.667161 0.8624424 6.1881704 3.0113711 -2.9490445 -0.6335527 3.347868 5.8829885 1.8287867 8.988479 -0.448381 -1.3426875 0.89080644 3.0357323 3.719434 4.2426615 4.575543 1.5399938 -2.8965242 0.80381817 2.0172093 1.5550427 1.1877462 -4.7398887 0.8808775 -1.8081195 1.6206833 -0.45491803 -3.189696 1.716514 4.755372 -7.712696 3.2398374 -2.9412575 -2.3567424 -4.24724 5.970698 -3.1211977 -3.106276 6.8769536 -4.943946 4.0810003 -12.969122 3.126488 -4.95775 0.028950837 -4.259321 4.3179617 2.3409905 1.0934285 -2.3914032 -3.8290267 1.2171655 0.62299323 8.037455 -1.277906 -5.0000095 -2.573542 -1.8152705 -1.3890847 1.5445981 -1.0443324 0.7132211 2.3429601 0.3122982 -0.58846223 -3.7404697 7.581337 6.2833476 -0.18873955 -1.5707337 1.692599 2.4069684 -3.4804454 6.961836 -3.65702 -6.015632 -4.363541 2.5690703 -4.4143095 -2.5854573 -2.924983 2.3653722 1.2825378 3.421577 -4.411537 6.074481 -2.3321452 -4.0775285 -2.15897 1.1547679 2.4522834 -1.0580037 8.919698 -2.1134157 -0.38744608 5.012082 -3.8796954 -5.546234 2.8748574 -1.7813003 -0.5203955 5.7887216 4.478185 1.2044334 -2.7199044 5.4925294 5.40303 5.416669 1.0475545 4.2902174 -0.76409703 2.803711 -3.0580451 3.2652202 0.44671065 2.1894104 2.8585258	(9Z,12Z)-hexadecadienoic acid is a hexadecadienoic acid in which the two double bonds are located at positions 9 and 12 (the 9Z,12Z-isomer). It has a role as a plant metabolite. It is a conjugate acid of a (9Z,12Z)-hexadecadienoate.
5312780	1.8695313 3.347765 1.8056786 -8.500721 2.4435427 -5.1379166 -1.6476486 7.330552 -5.8277397 3.7931406 4.3057704 -10.101335 0.17830384 -4.2461467 -2.369297 -5.0477457 -2.3768828 6.5058913 -9.508729 -0.8331403 -6.046311 -4.1523523 -0.45137537 -16.259024 -2.162525 10.1927595 0.65900224 9.145432 -6.796403 -5.4873104 0.9884557 -5.316128 0.28569973 6.7527704 7.025669 6.837254 -7.151915 17.631876 -3.0108323 9.007035 -3.7021608 -10.768181 -0.2220692 -1.4920921 -11.875664 -0.12317956 -3.604614 4.335927 -0.8342872 8.11837 7.085862 4.398475 6.4994235 6.7469616 5.0682936 -8.830849 1.6426609 -1.5596337 1.8927763 -3.6405869 -2.5735722 -12.476577 1.0960554 13.894265 7.1346097 -0.073868215 -1.6978561 -1.1237471 3.112859 -2.8761294 -0.11353111 -2.4770553 -3.9751601 7.524462 -2.3928492 -0.74937123 -0.09753482 6.7724533 1.0122917 0.8926307 -7.965467 -3.330517 0.3192196 7.302494 2.8172102 -0.045148283 3.540519 4.031366 13.265051 -6.6702323 2.6688547 8.362624 7.0927024 -1.4111326 1.3349711 -2.408547 1.1192831 -0.7187591 5.4409757 9.6881695 6.1625166 5.8810835 -6.3540077 -0.87561715 -10.420985 6.7244205 2.2082036 3.219638 5.305065 10.198352 -5.1370163 8.442807 -8.568059 -2.206193 1.8394666 -2.3565612 -0.75603867 4.3490434 5.919968 12.179679 12.996677 5.5432215 -9.8822155 -0.6583121 3.5322425 -15.69023 7.240193 11.319336 1.2694923 5.951232 12.908324 -9.054239 -3.9329805 4.014349 7.6085835 -2.7817738 6.3257093 3.5890071 16.377207 -1.6370221 -9.097757 2.3123975 1.2726809 6.1730742 13.125802 -17.377552 -7.6769896 13.274505 -9.648367 2.321309 5.209673 -0.96737754 -7.0496087 3.4048116 -7.097504 5.583654 8.016989 12.37594 17.355497 0.21645188 -11.613235 2.2070909 -7.0861316 -8.543739 8.624699 1.8020545 7.4522953 11.29997 -4.6633496 8.808457 4.772668 8.892107 -1.094143 0.4073781 -3.0449371 -1.1739086 15.883574 5.7571564 -15.367916 -15.239916 1.4797816 0.53310496 -5.939804 1.7651623 8.510917 5.8880105 -2.2729206 0.50030905 6.275347 10.796038 3.9909415 14.346663 -4.160591 -0.06047377 -1.8621534 2.7099476 0.80729973 8.7179165 6.9259896 1.5864544 -9.561049 -1.2959026 4.4363694 5.2180767 1.8484981 -10.858261 1.2113211 0.49557143 -0.07930865 0.6132196 -4.451105 -0.37502113 6.142086 -11.839261 1.272709 -2.6135585 -10.08406 -1.6821185 10.817039 -4.8711405 -4.2947216 6.7956657 -6.564684 6.1435885 -21.109205 2.130268 -5.6598587 1.3669782 -7.7984776 9.265648 -0.9778537 1.8594587 -7.5466075 -4.3281207 -0.5075081 0.6529459 13.20135 1.5203819 -4.905707 2.4404128 -1.3528831 -5.1052895 2.996421 -2.683936 4.140582 3.979288 3.6796656 -3.5133598 -5.105592 8.30345 7.695875 -1.9750953 -2.11322 2.8964236 1.512065 -3.7577307 7.0497 -10.053486 -9.010751 -5.7065625 0.6806464 -7.8752537 -0.124935925 -4.6067553 5.9099846 -0.80316865 1.6999487 -9.064395 8.651652 -4.000955 -7.599673 -3.787627 2.4026124 3.521221 0.6627455 13.686066 -5.7157497 -6.0630107 7.4448276 -5.8616333 -6.905096 -1.9384613 -2.882667 -4.8704567 9.878785 3.3030207 1.5913383 0.3728151 8.092402 7.048231 9.634095 2.07369 6.3502393 0.84576225 3.9381893 -8.810667 7.809967 -1.257374 6.8329854 6.9507346	Omega-hydroxytetracosanoic acid is an omega-hydroxy fatty acid that is the 24-hydroxy derivative of tetracosanoic acid. It is an omega-hydroxy fatty acid, a straight-chain fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate base of an omega-hydroxytetracosanoate.
5367661	2.1129591 3.1213017 2.2363684 -5.1744843 1.0901017 -2.1103005 -2.577785 3.3310173 -4.96526 4.1211286 4.9507017 -5.79077 1.4317981 -1.0136988 -0.5336659 -3.1040273 0.19633839 4.385647 -6.7142916 -0.47568423 -2.8909686 -2.054887 0.24100272 -9.414228 -2.0852747 5.4296575 0.40355203 7.2703247 -4.13865 -4.1526012 0.9633328 -3.535123 -1.2647445 3.9206653 6.9106083 4.464069 -3.4921272 9.810915 -1.885686 4.4767637 -0.710857 -7.5233903 -0.36779028 -1.3554814 -6.711212 1.3322794 -1.3298321 2.441723 -0.18130921 4.6288285 4.413282 2.9442093 4.811255 3.7768335 2.0409403 -5.8643703 0.6126716 -0.67405635 0.80873746 -3.1216612 -1.3487397 -7.5115404 0.31735593 9.424047 4.939463 0.20778999 -0.6924295 -1.5293813 2.4008121 -3.3623478 0.37388313 -2.252632 -3.0837133 3.7526615 -1.2556883 0.9496337 -0.27862877 5.8699865 1.6803743 0.0091252625 -4.319822 -0.23794626 0.8871539 5.6215067 1.16151 0.26142374 1.9238043 1.133288 9.206675 -5.244428 1.9912169 4.43404 5.447654 -2.1270747 0.20674723 -1.2488269 0.38221788 0.61313957 4.0497375 5.3351674 3.502852 3.4160302 -4.0780587 -0.024132669 -6.135188 4.776754 1.588501 1.9130975 3.5966265 6.1548 -3.9012787 4.0175023 -6.602496 -2.619237 0.54873866 -0.6411941 -2.4966726 3.6214962 4.494478 7.722182 9.395527 2.9037325 -2.9704165 0.2711208 3.426478 -11.781814 5.1461854 8.082879 -0.6711868 5.604823 8.3550205 -6.01492 -3.0958018 2.7309024 5.3012 -2.1183171 3.5688038 1.7361256 9.785229 0.94681895 -5.514951 1.506736 0.8934059 3.2668138 7.382249 -11.04345 -4.2741013 8.017391 -6.8137093 0.99057424 1.4814475 -0.74757326 -5.6037855 2.5794346 -3.6039722 2.697184 3.2760768 7.3128266 11.283867 -0.8437648 -7.7039676 2.244616 -3.8723235 -5.2110944 6.2966585 1.4806576 3.3566968 7.347082 -3.182943 5.6476135 3.107305 6.450348 -0.9221523 1.1484609 -1.9961162 0.09014642 9.42197 3.4095697 -8.497366 -8.337087 -0.027792692 1.3525631 -3.180603 0.6929177 5.2514024 3.0767024 -1.0535047 -0.17284407 3.6683815 5.8376966 0.89353454 9.5475 -2.1555457 0.10450249 0.5740808 2.5895662 1.5224252 4.4841223 4.273824 2.0191286 -3.5157487 -0.22919133 2.731233 2.3425171 1.6300772 -5.535616 0.09999619 -1.0272129 0.30268592 -0.13965529 -3.5615902 0.36652428 4.169143 -7.7517786 0.66232926 -2.1433961 -3.8156197 -1.8550273 6.080105 -3.644957 -3.004742 5.1997514 -3.8875802 3.939385 -13.12393 1.9589565 -4.4768186 -0.3020321 -3.8303936 4.6247625 0.75321203 0.9892341 -2.7586958 -2.8768039 0.37512815 0.038930133 8.019045 -0.36959425 -3.7469583 -0.4888426 -1.6532634 -2.583958 2.4936595 -1.7180331 2.091553 3.861239 1.422914 -1.5471456 -3.294924 7.067325 4.9946933 -0.9848445 -0.5704001 1.9351658 2.341492 -3.3866575 5.2230716 -5.3878074 -6.0826173 -3.636011 1.1707921 -4.169707 -1.8678586 -2.978313 4.0493846 0.47625655 2.3241398 -4.622717 6.1342945 -1.8088589 -3.8943884 -3.1969945 0.3076308 1.473076 0.10879193 9.180395 -2.2403145 -2.176014 6.0399613 -3.679631 -4.5396967 0.4547138 -2.6610787 -1.735195 6.7066483 3.3473382 1.0402944 -1.5994648 5.306787 5.917666 4.768018 2.0517547 4.098207 -0.21312147 3.1874714 -4.33853 3.998085 0.36840862 2.2397575 3.492959	Palmitoleyl alcohol is a member of the class of hexadecen-1-ols that is hexadecanol containing a double bond located at position 9 (the Z-geoisomer). It has a role as an epitope.
56598868	5.269761 2.9481366 -2.2717252 -4.105247 -4.3798604 0.10482654 -5.947364 1.5791259 -0.7631714 8.014527 4.5122995 -3.7859147 1.8319906 9.193041 2.48954 -0.8262412 8.189843 -1.924926 -5.1619635 1.8667923 -2.312759 -6.2714972 -7.676313 -3.6430209 -5.782416 0.3573971 1.730771 12.787359 -1.3619317 -4.7305794 0.7116179 0.9487312 -1.055962 3.5033917 8.139113 0.041063815 0.022052974 4.1270404 -2.6345677 -0.6789825 -1.0231414 1.6181285 9.053785 -1.7169445 -1.8184265 -1.3368753 1.4282526 -1.7272894 -1.4261694 3.8284922 5.951855 -5.882118 4.0783067 1.6972171 2.746561 2.9808238 -0.5627729 2.7204561 -0.76659715 -1.3321241 5.1975565 -4.8225327 -2.0121107 10.342497 -2.8745124 0.040067285 0.16592582 0.3464581 3.4771204 -1.0498983 -0.046276763 3.5376604 -6.1066256 -1.4867122 1.2495549 -2.2819502 -3.1216486 6.2438025 4.2573686 1.4272335 -4.854048 -0.85299075 0.84172595 5.5619364 2.277537 -3.7073298 2.7468834 -4.6713977 9.188167 -2.9863238 0.96805274 1.5910611 0.9265132 3.0859745 -1.8405267 1.9612557 0.6640023 -0.19784701 -2.335477 -1.7467239 2.028224 -6.4236364 -6.045405 -0.9380627 2.0129032 3.4399593 -4.2630258 -5.568252 -0.41309935 4.8437595 -3.738092 2.0309231 -1.9222986 0.16459034 2.0597415 -4.706544 -0.0074846745 0.04935515 4.952717 6.778487 2.779263 2.1214755 1.4029515 -0.55546045 4.804562 -9.633428 6.9916925 2.526802 -2.015778 6.141104 3.7296011 1.1743772 -9.70249 3.6549613 6.9923296 1.4317895 1.2707145 3.2267468 9.441897 6.986648 -4.8737526 -0.52302516 -0.8487643 4.9856815 1.6612641 -9.913587 -2.802474 3.2801597 -7.235368 1.7893285 -5.2429233 -1.0202485 -7.659989 3.6986585 5.0154734 -2.6309614 3.4148076 6.871375 6.877797 -4.024274 -7.143799 1.7954792 -3.9375854 -5.2454696 -5.3278785 -0.6447197 2.6580234 4.458157 -4.5305414 -0.685642 0.69744825 4.0809855 -0.29898345 2.052083 -2.684815 -2.0545464 2.4695919 6.7933693 -1.3145645 0.51632345 0.31027004 3.258769 -4.31338 -0.73430884 5.424874 -0.5326742 -5.685253 0.74754614 0.51888585 1.9814259 4.2813864 6.30088 2.6870842 -4.1215353 0.6052884 0.62124485 4.4711676 -0.7843148 2.2867877 4.259405 1.3328168 -0.15643196 3.987357 5.46325 0.6523108 1.0976113 3.565684 -2.6778946 2.085491 3.9811273 -0.46831495 1.1334705 -2.996737 -4.8767104 2.271899 0.8248198 0.76153886 -2.7603896 2.1439857 -0.17009372 3.0525045 1.3181939 -4.2895837 0.66103864 -3.892702 -2.56941 -2.0164251 1.5854754 -0.3859808 3.4351063 -0.5738182 0.066440836 2.960781 -5.488999 3.5782163 3.4534092 1.9329743 -1.1221099 -1.084404 -7.0702095 -2.4989777 0.6054683 -1.6985044 -0.917462 -4.8588996 -0.5128778 -0.15568714 3.1586213 -2.8459723 -1.3951068 1.1171671 2.2208633 0.6148452 0.5689374 1.2842528 3.3555264 4.969971 -4.7370386 0.90349567 -1.7713269 -4.9526067 -1.2395867 -5.775266 -1.9464492 -4.9025717 -0.3320763 1.8797561 -0.41894802 3.0705388 -0.5461553 -3.143572 -0.7941048 -0.9299449 5.877121 2.155603 -3.2093825 -1.3638263 1.5056169 -0.48357278 -3.7293587 -10.209415 1.1377414 -3.0443926 -0.19372967 0.6251907 -5.629353 -6.1554723 -0.67345953 6.2761226 4.161583 3.2099466 0.7444404 7.8913536 2.7542872 -3.0301917 -8.937127 2.2634134 -0.26136896 0.18708982 5.170603	Lobophytumin D is a diterpenoid that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by methyl groups at positions 4a and 8 and a 6-methylhepta-1,5-dien-2-yl group at position 2 (the 2S,4aR,8aR-stereoisomer). It has been isolated from from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbobicyclic compound and a member of octahydronaphthalenes.
853679	0.23327579 7.1994386 -3.3654783 -1.6326079 3.5461247 -6.05028 -9.428319 2.3743684 -7.1204453 3.5711994 7.103071 -5.70189 1.7554753 12.676488 5.5317698 -4.2560883 3.306655 2.3514588 -7.098258 4.4011045 -2.7980459 0.483796 -0.6839433 -4.6787477 0.74767375 -0.51753503 -2.30477 6.0742793 -1.5738767 -7.715397 -2.6564243 -2.0551748 2.927299 1.1165421 0.5781992 3.3587346 4.0060863 2.1746187 -1.0586365 -1.0954487 -2.5748308 1.5886493 4.5255475 -2.7182336 -3.2807875 0.19419119 8.845845 -5.2328897 0.4866608 -4.5388184 5.8841834 -1.1441779 4.2420864 1.83755 -5.3522387 -1.5777663 -5.2205467 -5.7829723 -6.0104303 -1.4325534 1.2248062 1.3058757 -2.2180264 1.9113936 -1.5193702 3.4143827 -4.3192677 -0.5482819 -4.7370334 0.32223043 0.77162814 2.385269 -2.1813207 -1.9095633 -1.6140106 -1.6930108 -6.3779964 6.8932967 7.3963966 7.6882076 6.837212 -3.280629 1.2807766 2.6869388 -4.1085124 1.0387752 1.3207601 -4.1707067 7.3291955 -2.6083233 -2.8260274 -7.9603963 2.0180645 -0.21331578 -0.36264002 3.545261 -2.065212 0.85275894 -8.218135 1.260038 -2.5657957 -6.0801153 -4.17536 -0.31967068 1.2522845 2.5883546 2.7820945 -4.9339037 2.3816245 3.2753532 -1.4029619 -3.602269 -8.347684 -7.527497 6.1760116 -1.7200491 3.6412783 2.2564366 -0.20836358 8.0822115 3.929795 -4.5785093 -2.935769 2.3138294 10.596233 -11.149305 6.514158 5.2051706 2.495806 3.399207 5.0000243 -2.4933312 -8.607046 1.2287205 7.556457 4.2497735 -2.597525 -8.04621 -1.226278 5.55426 -2.5380795 3.325619 4.5458765 2.568758 11.834239 -3.6998239 -2.8561502 2.7264867 -5.7660546 1.1611404 11.050173 -8.76409 -13.504703 1.7642571 -3.5214818 -3.1484306 -0.98980737 -0.11921984 3.091163 -9.212788 1.8673571 0.92924947 -6.7121844 -2.2547064 5.419666 -1.4346972 10.879704 5.0057235 -1.0619625 -2.8314993 0.024590798 0.0036877543 7.4806976 0.679871 5.277869 -2.6304061 4.6782236 -1.7949266 -6.7883186 1.9409417 9.047471 -0.3958269 -5.6478596 -7.1733136 3.9679422 -2.5787132 -11.667437 4.381381 -4.677135 -1.7288849 13.098099 -2.3177 -0.9052371 -2.2390103 -3.9542727 -2.2343383 3.0561185 -1.2640536 -0.6950523 0.71849066 6.4170904 -11.587959 0.8489045 -0.64595044 3.1324303 2.8244984 1.4588361 -7.113202 7.6272945 -0.028886303 -0.50819373 9.2919 4.183273 4.245288 5.690801 2.4535208 -0.34794003 3.1523252 -2.7324615 -4.058127 5.145015 -9.721998 -6.0166693 -7.46777 -6.808959 0.1568233 5.572278 -6.0037804 4.103618 -3.9520063 5.1627626 9.089563 5.3644505 -2.0684562 -2.3054173 -2.6784747 -5.311991 -0.293324 -1.1099614 -1.4370282 0.7608892 -10.062166 -6.0772624 0.07146155 -2.109153 0.22401053 5.6099105 0.89618087 -5.5024858 3.6183991 1.9929574 11.104794 6.7100954 -2.4957874 -3.42089 -0.70679617 5.1084337 -1.3127618 -2.4113564 -11.640242 0.5567132 -3.8378024 -9.205084 2.0105438 -6.78106 -0.8584624 -2.1046433 3.4658568 1.5588567 5.3894744 2.560431 -3.320566 3.84722 11.924752 7.3721614 -4.150158 3.682686 9.515166 -1.843148 -3.2488763 -8.324312 -5.449771 -6.7648787 7.916924 2.381064 -0.688336 6.093591 -0.8673606 3.1167502 0.70035213 1.8539842 3.9856358 6.202235 -2.9767427 5.5718713 -2.8048334 0.28681803 5.0733685 2.2805192 2.1765409	Thiazole orange cation is a cationic C1 cyanine dye having 3-methylbenzothiazolium-2-yl and 1-methylquinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion and a quinolinium ion.
53355692	1.3963077 7.414182 -3.4211257 -3.7011302 -5.821635 -7.807743 -7.0551076 0.7159373 3.1840975 7.6888227 6.546441 -3.7232182 -2.941575 12.15429 4.616686 -1.9027092 12.739308 -1.7811949 -14.542641 5.387919 -2.7869732 -12.523084 -6.784234 0.20163769 -5.5043316 -0.13745794 -0.39321667 12.727012 0.043321237 -9.496516 1.0947069 -2.7047348 -1.1594558 5.6407795 9.182306 0.9643507 0.6284198 7.095692 -5.4975047 -1.0730048 -6.7946663 7.4230866 10.803188 -7.658882 -2.1633675 -5.7410808 2.1319942 -1.0578591 -1.9109384 7.5281534 9.594627 -6.057966 6.3778896 -0.0011235885 2.8219562 6.259929 -6.388497 2.794249 -5.0651474 1.5209616 7.0430274 -4.036264 -3.7569318 11.6611185 -5.088236 0.037982747 3.281026 5.639331 0.89885134 -2.0980878 -5.0094748 3.4006002 -8.974949 0.63948965 3.2770116 -3.6472628 -5.321526 10.376437 5.7833867 10.416503 -2.0832279 -1.7296582 1.9497265 6.506623 -1.1045834 -6.2277737 4.6076202 -5.7922063 12.118301 -3.9633842 1.619694 -2.4273639 -2.4038675 2.2352648 -2.7297018 4.652811 0.8886961 4.2062774 -7.7646174 -4.3740273 1.4741025 -11.088791 -9.343263 -0.27183542 8.695491 4.385714 -1.984931 -11.005257 -3.4143965 5.241365 -5.0538034 1.6725943 0.11810514 -3.4308648 12.26592 -6.5510826 3.2684932 0.9682599 3.9822686 8.874894 1.4235675 1.3656493 -5.288461 -1.8365171 10.852739 -14.834412 11.109033 3.838906 -2.4699194 7.882461 5.436068 2.8551443 -13.013891 6.1150217 13.953413 5.950853 1.4557723 -1.2701566 8.0514 11.48435 -4.9632835 -1.2972627 -2.4714031 2.3182335 7.592583 -8.441931 -6.5392156 5.635289 -8.769547 -0.8936888 2.4460988 -3.7865152 -14.142772 4.3198256 2.7360713 -1.4584115 7.5119042 3.4608946 6.3901806 -8.3218975 -5.5121984 1.2037917 -5.6240067 -3.2902436 -3.8207755 -0.59205335 16.467422 5.399641 -11.909547 -5.2940984 2.9549675 5.713083 4.6479588 1.5386381 -2.6994624 -5.166235 2.8971374 7.518516 -4.144172 0.96405447 -0.6931082 2.8081377 -11.10408 -1.5442376 2.698254 -1.7721481 -10.869856 5.2536907 1.4070013 0.561699 9.206998 2.2736497 1.0670118 -2.9671679 2.6864498 -2.0311832 9.210667 -1.5018033 1.7982221 3.9306927 1.2323835 -5.271965 3.1122315 10.527572 3.9708636 3.1294432 6.3581176 -1.7925119 6.973824 7.0867405 1.1796956 2.5839944 -3.0045242 -6.910324 2.4781597 2.0186982 -0.50868887 1.3292022 1.3403245 -0.9487999 3.8741276 -8.292002 -5.9623694 0.57841855 -5.525539 -6.0786214 -0.17537574 1.0849363 3.6575093 2.9654365 3.676021 6.2404537 5.109833 -2.7517085 -1.3789018 1.0248938 1.280402 -0.2662201 -4.818859 -8.643987 -3.4298496 -1.253477 -7.0227017 2.5777016 -4.137724 -5.3412833 0.49247968 3.2131646 -5.7934227 -5.046874 3.4630756 4.898595 -1.5742726 1.9188929 -0.95365334 5.752414 3.8930233 -3.6931689 2.5134578 -0.3969007 -8.025513 0.19531752 -6.572365 -0.64120877 -6.6521516 -4.5699487 -0.48007572 0.7797271 2.8481781 -0.68122417 2.7201774 -4.861127 -2.2999232 10.015217 9.527281 -3.5486217 -0.16777697 5.802877 -1.8789043 -2.5746732 -12.787694 -6.2578807 -2.3818321 7.0412045 1.4234293 -6.998151 -6.8515325 -0.70972526 9.3188505 3.8898387 2.3904066 -2.3388474 15.798368 0.3178646 -2.873356 -12.765232 4.0983553 -2.657348 1.7128714 8.17075	(+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15-ol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a lathyrane diterpenoid, an epoxide, a benzoate ester and a tertiary alpha-hydroxy ketone.
5312743	0.98823214 2.6877427 -0.098128945 -3.9977245 0.611955 -3.2825236 -1.0396799 3.529615 -3.2713768 1.939909 2.2713916 -6.306879 -0.11949114 -1.3804946 -1.170403 -2.8238232 -0.44280738 1.3665161 -5.2208405 0.7559504 -3.8008745 -3.2920442 -0.19771402 -7.2952423 -1.3977982 3.418029 1.043234 4.2097573 -3.5174537 -4.154422 -0.15864028 -2.6796787 -0.45452672 4.7018867 3.3235767 4.072094 -2.125912 7.0095873 -1.3892591 4.834767 -2.1130886 -3.3697233 -0.22547051 -1.3450441 -6.382397 0.5547684 -1.4256992 2.0898628 -0.23299307 4.498906 3.1876874 2.1432524 2.7590144 3.7236893 2.4192345 -2.849554 1.8509094 -0.5518966 0.38109276 -2.1544545 -0.55872566 -6.990779 2.5939114 7.241815 2.3437753 0.5343389 0.58177334 -1.3101611 1.6208493 -0.41012082 0.7669097 0.41906807 -3.3073654 2.9465327 -1.6684628 -0.07199721 -0.8333491 3.1884532 1.1012257 1.256335 -3.9906452 -1.7101316 0.5800442 3.8651643 1.5368545 -1.701043 1.9790962 2.4171214 6.6668897 -2.3760154 0.8147969 3.2450845 2.233786 -0.18606973 0.86644447 0.49749064 0.082405 -0.652248 1.9196684 2.8877926 2.6931772 2.1880746 -3.630588 -1.9162371 -3.807913 2.9094334 -1.017644 1.7075149 0.74921155 5.0353007 -2.9035065 1.6335516 -4.9516582 -1.2395265 0.27701142 -1.0601269 -0.31936258 3.1686769 2.944697 5.0697846 5.2496753 2.5482879 -3.984426 -0.7119528 0.93509537 -5.96735 4.038547 6.111195 -1.0145692 2.3987863 6.5100856 -2.5964215 -3.2966166 2.2786431 3.9389367 -1.7067095 1.3143044 1.908787 9.104481 -0.57444304 -4.051077 0.21671376 -0.048648015 3.8091838 6.13631 -8.682585 -2.6876688 4.779044 -4.00071 1.9370991 1.1364491 -0.65317106 -5.413902 2.2766385 -1.9121425 1.3064893 4.529689 5.892216 7.7497277 -0.4092965 -6.4282975 1.2444028 -2.7147758 -4.2770605 3.5711699 -0.65077996 5.001602 4.105897 -3.210242 3.583667 1.9519641 5.418552 -0.070929706 0.7170258 -1.6350363 -0.37232953 8.049828 4.1896367 -6.4532514 -7.9176216 1.5575927 -0.12864281 -3.9163363 1.6717556 4.84155 2.9048016 -2.166122 0.70131487 3.088132 5.127576 2.1578288 7.231698 -1.6644449 -0.61293566 -0.6052033 1.0458272 1.6613138 3.6713057 2.4134653 0.25815234 -3.627534 -0.24100867 1.7610064 3.0217013 0.62370026 -4.0057554 0.6446267 0.08187472 1.1009245 1.6321737 -1.0979556 0.37366593 2.0563314 -4.846681 1.0237095 -0.70508265 -4.52548 -1.8340896 4.9606643 -2.5055947 -2.0687816 3.556258 -2.8263423 3.643095 -10.353391 0.85919327 -2.9192843 2.1442263 -3.885005 3.7001953 0.3482269 1.0968523 -3.1389215 -3.3580976 1.4709833 0.10943425 6.204499 0.12048092 -2.9854403 -0.27417207 -0.49141264 -1.0097027 1.4155049 -0.92271674 3.152397 0.36464667 0.7164101 -1.4018387 -3.1459887 2.822269 4.4538527 0.12950335 -1.2711598 2.0796998 0.086252905 -1.7962112 4.680252 -3.2745404 -3.4123995 -1.9591217 1.3675346 -3.7471025 -0.602592 -2.0461655 2.6768181 1.1450846 1.3329794 -3.7371893 4.484292 -2.3689322 -1.9218915 -1.9598387 1.123383 1.7434222 1.997328 5.07083 -2.3293948 -1.964233 2.614311 -2.150224 -4.0095787 0.17156337 -0.031261757 -1.02257 5.0913982 1.0628095 0.32254604 -0.5786914 4.0059466 2.0912998 5.130807 0.87444717 4.516218 -1.6407944 0.50861776 -6.3819885 2.3791573 -0.058584057 3.1127896 3.7194705	7-hydroxylauric acid is a hydroxy fatty acid comprising lauric acid carrying a single hydroxy substituent at position 7. It is a hydroxy fatty acid and a medium-chain fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 7-hydroxylaurate.
52951895	3.8142521 6.2458673 -3.8741603 -3.8305926 -5.6406364 -7.394962 -7.861937 1.3633324 2.594692 9.490928 10.741994 -9.359425 -2.5614724 14.2138 5.8612676 -3.647213 14.671888 -1.9043839 -15.731888 3.4522328 -2.044833 -16.297775 -6.736895 0.99463844 -5.2313027 -0.18348405 -0.46954608 15.307002 -1.2883003 -9.255785 0.544721 0.07984158 -1.5030239 7.11586 9.460005 2.1312182 -1.1771371 5.889182 -3.3803806 -3.0656872 -3.577748 7.2116523 12.421949 -10.706802 -3.0662467 -5.5115933 2.7163649 -1.2440941 -0.95283914 8.08179 9.759513 -5.483522 8.009099 3.0214274 1.682245 8.610582 -5.3183618 1.1735781 -4.142572 -1.1644117 8.945646 -6.1397038 -5.303732 10.869641 -5.2804294 -1.8769608 6.6034355 6.9233155 1.5730507 -0.505273 -6.2250714 1.6697036 -10.381542 0.44140726 3.7205637 -5.2966375 -5.394028 13.499573 6.2428594 9.779041 -1.6121138 -3.4833932 -0.61272913 8.277289 1.5559441 -4.824719 3.5552142 -6.267286 13.043009 -6.1222677 2.602826 -3.470428 -2.4122114 0.620982 -1.2903473 5.653853 3.057678 6.183347 -6.8388104 -5.5161524 -2.0824552 -13.950171 -9.587078 -0.4883032 9.399183 6.111747 -4.100814 -14.020995 -2.7056975 7.478917 -10.51965 2.1312873 -1.3123633 -3.6886692 10.781209 -5.247066 2.4035525 -2.6030757 5.5178246 11.564396 3.646719 1.0217707 -4.306677 -2.8410914 12.057637 -14.864517 11.629157 4.3071127 -2.947142 10.478136 5.2804756 1.4239972 -9.235717 3.4221025 13.3514 6.391904 2.8920615 2.4569356 8.500607 13.46079 -6.0500326 -2.5975044 -2.8051968 5.3513937 7.9186254 -8.720965 -7.4580984 3.6280832 -7.762191 -3.1955051 0.9972074 -4.512582 -15.365399 2.251346 2.2642813 -2.401599 6.9478936 4.634126 6.895695 -9.331159 -5.2892594 4.2669306 -4.0111394 -5.957137 -5.2200894 0.43267372 14.615397 6.036735 -13.086241 -6.816758 2.7178564 9.550735 3.128392 1.6339648 -3.0155807 -5.7475376 0.6578158 7.5477324 -3.5714343 3.3889713 -0.5708554 3.8525882 -12.987474 -3.6335359 2.9534645 -1.1278675 -12.158068 6.1469727 1.972494 1.6405873 8.315701 3.3230534 3.210733 -4.077798 3.4086668 -2.2077065 12.11561 -0.26752195 -0.29698512 3.5762703 -0.19413637 -6.582516 3.026297 10.91433 1.7363154 5.1246 6.9624696 -1.2786605 7.1693497 6.2656155 -0.903617 4.6695023 -3.3798635 -8.891334 4.8692064 2.049543 -0.86903083 0.29999164 0.21958353 1.4257234 4.6023583 -10.473979 -6.6900873 -0.78823084 -2.9264174 -7.3418703 2.744903 0.8464815 4.3414025 3.1178002 3.4965813 7.6694674 4.644891 -6.3110437 -1.6319101 2.6625414 3.5335908 -1.675087 -2.5472407 -12.900638 -4.7549305 0.3451803 -8.881466 3.0817592 -6.2795877 -5.384096 0.9988344 4.8750887 -5.312207 -6.3058205 2.8017356 4.1861367 -4.70397 -1.1491755 -1.1110075 7.809426 5.63325 -4.5073175 3.160645 -2.3547778 -7.2090187 -2.207884 -7.0396204 3.5106428 -8.059658 -3.95933 -0.25917724 0.2543439 3.1312776 -1.0035743 3.2556715 -4.6319404 -2.5927262 14.053276 9.942887 -1.9839866 0.21603385 5.8385334 0.18898763 -5.433996 -14.768569 -6.5917053 -1.3737636 6.2746243 2.7020564 -6.7277284 -7.3843164 1.118882 13.423789 4.6271315 4.4010205 -0.13612092 17.321321 3.9377413 -3.8282964 -14.612216 5.904124 -2.8831494 0.7935406 10.708788	7-acetyl-16,17-dehydro-16-hydroxyneotrichilenone is a limonoid that is 4,4,8-trimethylandrosta-1,16-diene substituted by a furan-3-yl group at position 17, oxo groups at positions 3 and 15, a hydroxy group at position 16 and an acetoxy group at position 7. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid and an enol.
3216369	2.0762186 7.1950655 -4.359695 -3.5451138 -0.7854455 -3.3851886 -7.4553685 2.4877677 -9.007296 6.9083233 6.930196 -4.582714 0.97863996 6.3487267 -1.0391772 -0.9478997 6.6600494 -1.8738112 -7.749978 7.094679 -10.737086 -1.7831125 -0.7245265 -6.6631308 -4.356949 0.7138479 2.0490687 9.036194 1.0708355 -6.0629096 -2.0117157 2.9540968 2.0849102 8.745389 2.054303 2.6772277 6.6050754 2.6024983 -1.4641556 1.4375452 -6.5124183 2.0636737 6.6163235 -2.093674 -6.24215 -2.1209245 9.378094 -6.6930327 -3.5186787 0.76566535 8.858517 3.3382635 4.74281 0.32916617 -0.7007985 4.3597255 1.5027804 -4.187291 -5.231981 -1.7125827 4.175248 -2.037344 1.7904272 4.2646313 -3.659301 5.4173236 1.7574452 0.8984341 2.0939102 0.8198111 -2.214179 6.8814306 -3.4834414 -0.48792225 -3.5534973 -4.4910417 -3.0903091 6.124091 9.802262 4.696874 0.742891 -4.89661 -0.45012495 3.1528194 4.4569254 -6.031763 2.9659178 -0.57135445 13.835592 -1.422229 -5.410421 -9.935224 -1.4406971 5.2133036 -1.9899518 5.7435703 2.1127605 -2.9667144 -6.7174463 2.375176 1.0576985 -7.8994246 -4.538867 -2.9419806 1.8848656 2.5506408 -4.70364 -2.5385623 -1.6541214 6.8359513 -7.1534796 -2.832136 -2.7985127 -2.3476346 1.8447748 -5.1443267 0.60735726 3.2257576 -0.22625943 6.439387 2.6030102 -4.181953 -5.572934 -3.077313 6.407036 -9.714236 11.299026 7.7559958 1.397496 6.9952087 9.209972 -0.4105143 -15.946132 8.457136 9.19902 2.7256074 -0.16633505 -5.328429 3.1219313 3.5549903 -2.2937777 2.6229205 2.191097 7.2776036 9.803016 -11.066795 -4.793842 8.4027405 -6.7544856 3.45617 3.7610688 -7.8107085 -6.838691 6.016766 -1.4048345 -5.19449 5.4720964 3.23059 2.5336056 -8.645082 -2.2709532 -2.208808 -9.320383 -2.3554099 -3.3186474 -6.8986983 14.925059 4.6918373 -3.617317 -3.8497708 -4.5286055 -1.7715399 10.270101 1.9109734 5.6430235 -7.5156994 6.456732 3.7712154 -7.949826 0.52826166 11.459971 2.6717746 -5.7239933 -0.07689007 6.8765526 1.4316204 -7.819828 3.060854 -0.32720307 2.7143188 14.368033 3.1360354 4.1853137 -7.630174 -3.4897327 -3.1625636 5.0445933 -0.84638333 -2.43147 4.0159373 3.7982209 -6.7155924 3.3206155 5.4533215 1.5010566 3.6203783 0.56889087 -1.8747844 6.0408254 7.550355 -0.017496895 5.958243 2.852731 4.3777175 9.444353 4.5499496 -5.3795915 0.98388433 -4.524429 -0.81538916 7.314122 -7.529684 -7.911283 -6.584534 -7.1180644 -1.6114819 3.2551792 -0.73253185 -0.25936562 0.4939459 2.4754488 10.503089 2.2570114 -2.8667848 0.45936772 5.599243 -4.706222 2.6677902 2.832876 -3.3683481 -0.10461662 -3.8324566 -4.8588696 4.33848 -5.0713305 -2.452913 6.6654725 2.9903176 -9.959778 0.94130945 4.325643 8.449353 8.888066 0.96588576 -8.052681 3.8562176 5.7128024 -4.719153 1.3581203 -7.185349 -4.035734 0.8939465 -6.44358 2.9337122 -6.7987566 -3.4638116 -0.19099994 0.067739055 5.2521996 5.6201653 0.80932343 -0.3879516 3.9089248 6.427299 14.858123 -9.663702 -0.8931991 2.2706857 -2.2357101 -4.480866 -11.632104 -5.5364747 -6.7749605 6.92978 3.0167377 -4.036141 0.65195847 -5.428026 2.1839669 2.3516817 5.9142823 1.283739 8.153843 -2.9568021 2.0789683 -11.035984 1.6686811 6.33379 1.8581628 5.6057196	N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide is a trifluoroacetamide, a tertiary carboxamide, a secondary carboxamide and a member of thiophenes. It derives from an alpha-amino acid.
2153	-2.814965 2.7795084 -2.60966 -0.15562971 -0.58660096 -3.6107125 -2.665331 3.6633484 2.4604967 -0.3848491 2.0047784 -6.616146 -0.17147383 8.955122 0.7482286 -1.9065413 2.8842797 1.8017843 -6.272034 3.0523157 -4.1381354 0.4951996 -2.8189259 -1.2834893 -2.01463 -2.3624468 -0.36011937 3.0787387 -1.2387077 -3.3424947 0.6959108 -0.72425145 2.449304 3.021361 2.8151393 1.6712396 2.8836277 -0.6017922 0.15359044 -0.60668194 1.1657946 1.037424 -1.5897224 -1.9912729 -4.0334344 0.5450754 3.6859128 -0.9066732 2.7705345 -1.0599812 3.3703895 -1.3579298 0.8565901 2.5593798 -2.209123 -2.7303975 -0.26123315 -4.3188324 -4.808795 -3.584038 -0.28813672 0.3547567 0.81882834 0.77386385 -2.77964 0.053272367 -0.656606 3.6603167 -0.663554 1.9941489 -0.28432092 -0.43780646 -2.4245424 -1.6201875 -1.1026146 -0.8431377 -2.8047824 2.4453907 4.5175695 4.688682 0.65877616 -2.1916964 0.26338312 4.714164 -1.8980328 0.2748757 3.08767 -0.21160147 3.3924265 -5.015197 -2.6708417 -1.367884 1.5061553 -1.131508 -2.3095586 3.478273 0.4924731 0.1420415 -1.7510457 0.06807186 -2.184583 -1.5284812 -4.066136 1.2977335 2.2276492 -0.8060046 4.061441 -0.9594638 -2.5467904 3.6395571 -1.1477871 -1.6708002 -1.483758 -3.1980987 5.335343 -2.4253654 2.0242512 1.5316354 4.7851176 3.355649 1.7870132 -1.6740367 -4.91018 1.0590624 2.9793897 -1.4077418 6.6886663 2.9051213 0.8182658 3.7773368 3.9046767 0.7116836 -5.8364377 2.102044 7.745919 0.6273011 2.774904 -1.349169 3.4452596 6.8978257 0.53807634 -1.6276982 1.1642239 4.2655206 5.697232 -0.37480548 -2.2245293 4.088246 -3.879025 -1.1238841 4.0362535 -0.7163606 -10.100285 0.053180188 -2.1952505 -3.3237448 3.147146 1.5886775 2.2512164 -3.8145487 -0.47139752 1.3835516 -7.248922 -1.8474296 2.0463507 -7.333738 6.241074 2.0833945 -2.0883436 -2.3442843 -0.84597003 -0.07497055 6.1987734 -1.391435 2.096782 -1.7942485 0.42042807 1.1506251 0.19612902 1.8809323 4.014129 -1.6622801 -0.06826712 -2.1680508 4.660739 -4.289733 -2.7654817 3.9970655 -0.32124156 -0.36472332 7.944233 0.14191556 0.059430182 -1.6186652 -1.8752154 0.621812 -1.265352 -3.4848225 -1.2766693 0.27031177 4.482046 -4.3564467 0.7881589 0.009512745 -0.11566968 4.3972254 3.1869895 -3.8377943 4.994938 2.339226 1.1192892 4.121467 2.6752734 6.2813807 2.491658 2.8730755 1.4608674 3.5655258 -4.0784616 -0.98637277 1.0671886 -8.815493 -2.7948103 -2.3641157 -3.5528038 -1.1392809 2.0996015 -4.7281966 0.38085288 -3.9886045 -1.2684536 3.1647615 -0.17218645 -0.85836136 0.3012719 -0.66007954 0.17975676 -0.18103832 1.9284779 0.5323892 0.20784669 -6.5841365 -4.8348618 -0.647769 1.6277664 -0.73239046 2.48856 1.2545449 -2.2058685 -0.13925323 4.4494863 2.854852 3.0528028 0.34015572 -4.3070784 1.0612528 2.072332 -4.2154036 1.0608193 -3.0766466 -0.1685243 -2.5321712 -4.375447 2.355219 -3.6685073 0.7448118 -0.46962923 2.087078 0.43098256 1.6239359 3.5141325 -1.6118217 0.61425704 4.7266245 5.2484283 -1.9988681 3.00581 1.1230716 -2.365262 -3.4250376 -3.2654397 -0.34154645 -3.7390566 2.8489118 1.4667138 -2.062799 -0.46017072 0.1637514 0.22500592 -1.6225369 1.8118596 -0.44777867 4.907557 -3.823956 0.017207414 -2.539309 -0.73346865 2.3442686 0.7651296 0.28075475	Theophylline is a dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea. It has a role as a vasodilator agent, a bronchodilator agent, a muscle relaxant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an anti-asthmatic drug, an anti-inflammatory agent, an immunomodulator, an adenosine receptor antagonist, a drug metabolite, a fungal metabolite and a human blood serum metabolite.
3032297	-0.0051122904 1.5572447 1.8467005 -1.3023535 2.3384173 -0.53656274 2.5631437 3.2918618 -4.3559985 5.5286508 7.1435876 -2.9168427 3.3983743 -5.073962 1.6870238 -4.6484003 -1.5916274 -0.90489924 -3.6254616 4.9800034 -5.196698 -1.2351304 -5.232907 -4.0447392 -0.9747344 4.236849 3.596556 -1.0138731 -1.3797594 -5.412982 -1.0326618 -1.487246 -2.4198987 5.854544 2.191625 1.994801 0.6074846 5.5955925 0.5943529 3.799402 -2.4807098 -1.9695549 -3.9988868 0.89157665 -2.6439595 1.9972613 1.011971 -0.5632886 -5.540855 1.019429 6.015068 -0.103940785 1.6100197 2.7624378 4.076008 -1.4344144 2.1498127 1.7078269 -0.8260812 -0.5422379 3.1989062 0.6228353 4.0239835 1.9087131 -0.10260299 1.0713123 -0.11282255 0.006255326 -1.4549165 -0.5130693 -0.46723044 0.08669789 -8.4222975 1.2097758 -1.364452 -0.6294671 -2.1739433 -4.0361834 3.0261905 1.110005 -0.7558689 -2.0874949 -3.3714898 4.282356 0.7587809 -1.6306155 0.7988366 2.9228656 0.95085824 0.86035776 0.7008434 2.7619438 -1.080321 3.7271614 -1.8336421 -0.011466158 2.96279 -3.2402487 2.8898473 1.2860079 1.7607287 2.7982926 -0.85153514 2.1824944 -1.3626785 -0.983579 1.0964422 0.18567094 -0.70821637 8.101262 -5.4477844 -0.37627524 -4.184883 -0.7175462 -1.725831 1.2502661 0.5843464 0.70095056 -4.0255075 3.640593 4.7498274 -3.0356302 -1.467455 -1.4395353 2.5732555 -3.621726 5.65005 -0.031976804 0.95153975 7.2184134 5.5564327 -3.232654 -2.9833367 4.1704354 0.8826637 -4.568161 0.69351405 -2.003188 4.4507427 0.704048 -1.6661294 -0.89546645 3.6447535 2.0999653 2.6995237 -0.9360124 -1.3845139 3.7901669 -2.1300766 0.93262863 0.57271576 -0.18387002 -2.0460825 0.9794489 -1.5949821 -3.4240112 3.9801266 -0.111825265 3.4061694 -2.5462599 -2.5149493 -2.998879 -6.006989 0.9716619 5.8700585 -1.7269145 3.3855822 5.032161 -4.785434 -0.32758963 0.0012412518 -0.6742343 0.3091343 0.25856572 1.777642 -0.51139945 6.402049 3.2845964 -3.6020885 -2.2314622 2.127193 -0.047279403 1.2558002 2.707788 1.5156571 0.17563245 -1.9523269 0.2553127 1.3270818 -1.3083813 3.2843227 3.1691666 -1.7511616 0.37404728 -2.3078182 1.8708364 4.017813 1.3956474 1.6656315 0.4352531 -1.0846441 -3.8992398 3.7492673 4.957343 -1.8296573 -3.6136107 1.7740355 1.1364958 1.0839769 2.937613 -2.5206366 4.4467297 5.3894215 0.91420555 5.2204914 2.3169947 -4.136051 2.4401026 0.49058464 0.21233416 0.9631419 -0.5868811 -1.9181592 1.8852224 -5.6587496 -0.44630602 0.9349556 0.8495736 1.2491243 0.019504614 -0.39172897 2.422363 -4.9597683 -1.406331 0.7623744 1.7373074 0.5022203 -1.5249282 -0.2555646 0.5568792 6.3311753 0.24048433 0.80628145 -3.0896773 -0.8261081 -0.8258072 2.4260342 -2.596821 -2.9662402 3.3583832 4.360687 2.3455482 4.84543 3.3411415 -1.9889942 0.02111902 2.6303375 -3.692185 0.57824695 -0.3256169 2.0780144 -2.7882116 -1.8567941 -2.1262698 -0.20095617 0.2151716 4.2118 3.688251 6.327704 -0.24803278 0.39600703 0.34378517 6.1561055 1.6052191 2.4935706 -3.6262531 2.0256116 0.87784195 1.7540455 -1.0875196 0.84349823 -2.941469 -3.99052 -1.1902153 6.5179667 0.55851084 1.5535903 0.93199474 0.62715745 0.0056521297 5.611124 -3.1518347 1.2962743 -1.5836501 0.24920633 -3.6815028 -0.13180214 3.5710893 6.4147997 -0.96295196	Nabam is a dithiocarbamate salt that is the disodium salt of ethylenebis(dithiocarbamic acid). A fungicide, algicide and bactericide used on various crops including on cotton, capsicums, onions and rice crops, it is considered to be a carcinogen, so is not licensed for use within the European Union. Mixing nabam with zinc sulfate affords the fungicide zineb. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and an organic sodium salt. It contains an ethylenebis(dithiocarbamate).
46224537	11.513536 26.479752 2.8132842 -9.456608 1.4539741 -34.319454 -6.6942286 14.899919 9.244768 20.831432 19.373127 -22.36019 -4.518575 19.757465 7.2808857 -4.624633 16.846502 -6.300655 -45.23251 21.754799 -27.976599 -28.229273 -27.411543 -17.629463 -26.863869 10.031639 7.99071 32.19554 -6.985574 -21.076736 1.7694817 2.5205853 0.9492893 23.987349 32.592346 7.057823 0.8004479 21.995539 -7.007528 2.8782163 -19.730223 2.4030285 3.619944 -8.094631 -21.833319 -2.4784565 10.242096 1.4305154 -3.5013092 18.706211 25.406689 -5.66886 17.86066 7.7800436 23.22692 1.1761549 3.6263556 7.6557274 -10.143127 -14.469368 11.1088 -20.155766 10.899247 28.691545 -11.364747 -4.5195985 10.2393055 9.103814 5.6428137 -1.9416347 -5.1131043 13.597436 -29.536257 9.985481 2.653316 -3.0601172 -24.198544 17.353834 8.978137 11.337352 -12.73665 -10.827445 -2.52486 17.742037 4.4365573 -12.683793 19.881094 2.6604347 28.962572 -14.095557 -0.32435936 -5.611021 3.3426692 6.0436816 -9.147368 6.4896226 14.267949 -0.25538906 0.15217122 -1.2026699 12.803333 1.6750414 -21.391382 -2.349443 9.227663 0.57561135 -9.700216 -4.176023 -0.3291633 29.72208 -27.419912 -4.34931 -4.513171 -3.1231327 22.49282 -11.642062 -4.466161 3.8625076 20.480387 20.858252 20.282265 2.7548633 -31.833902 -1.8774464 16.988008 -31.790804 39.94783 20.596611 -12.701038 26.794918 16.48096 5.6747246 -28.63076 23.19335 36.397964 0.6806574 12.772789 3.5784044 36.01756 23.685343 -8.910562 -4.511964 6.0343657 20.39862 30.411526 -25.5667 -14.283734 31.796133 -29.133774 4.735026 14.261364 -1.285579 -32.199448 6.7597404 -1.9072943 2.5894778 28.498903 25.65755 30.807926 -16.041302 -22.88893 1.5196426 -28.823595 -13.978349 -5.05491 -13.116736 42.96612 14.202411 -22.753464 -6.4065027 4.5016165 17.520212 14.232677 -4.051901 -2.8813825 -9.910801 26.915972 22.528719 -5.1661167 -3.426977 -2.5135827 2.8128443 -14.334151 0.34541088 19.552235 1.8410246 -0.95023173 -7.496311 7.611968 2.699554 23.259867 18.737135 8.205557 -12.59535 -0.7564656 12.186018 9.007102 -2.081872 -0.22541787 2.4271939 -1.9457641 -6.7392163 19.204485 23.39505 8.77456 7.736684 5.2971363 -4.3458858 15.146529 19.501263 8.714482 1.7181863 -8.687195 -0.27768397 -0.040461175 18.376804 -4.0042596 6.3731403 11.737097 -3.6332257 -0.6053542 -17.709332 -9.972124 10.389803 -16.649046 -19.358898 -13.370762 4.4457536 1.248649 5.51257 2.4855044 11.977947 -4.2803087 -2.5667489 1.9568759 4.241547 22.672255 -3.092887 -5.2956514 -14.543417 -1.6116599 -0.024450975 -4.956584 -2.6558528 9.694545 -1.9956477 -2.4109905 -5.978365 -6.2650843 -8.618714 18.514185 9.524083 1.0203071 5.989016 -1.5713322 16.818424 8.613248 -25.25196 -6.1066184 4.603631 -9.379979 -7.496798 -8.073245 -0.29701877 2.7687838 -6.365295 12.052397 0.7270786 15.116178 -8.303711 -0.35557437 3.2000449 7.343977 0.43183583 34.40816 6.809932 -3.3551552 -16.96481 -1.9828123 -3.1382687 -4.177494 -9.968196 -4.765857 2.384791 14.663994 -20.211004 -13.589321 -8.629829 19.605272 -2.090261 15.760217 -8.23574 30.759129 -8.498308 -4.128961 -32.088913 -2.259977 5.688214 9.910785 11.801665	3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a bile acid metabolite, a human metabolite and a mouse metabolite.
25195411	11.4175205 13.089815 0.9817975 -15.452011 5.808308 -12.073063 -15.618823 15.35445 -19.176506 13.71726 25.355228 -24.99895 6.3626094 8.033711 4.9579625 -15.707278 5.9264755 14.015002 -26.146227 1.1285421 -10.362714 -10.572316 -2.2941284 -27.253254 -5.1526127 13.566657 2.8718295 25.636143 -15.272515 -19.803936 0.043902062 -9.113148 -4.171179 11.331691 16.455124 16.318703 -5.693052 25.571743 -5.539944 10.660085 -5.140742 -16.354794 9.8657675 -7.830597 -19.240406 2.5607758 1.073551 1.0181941 -0.8595779 4.650913 18.636503 7.3685975 13.504401 13.372939 -2.5398135 -12.675374 -4.1172643 -4.6298714 1.2715511 -7.2370744 1.3385862 -17.838541 -5.260075 25.754004 11.454014 1.9871347 -3.5554354 -2.4675083 1.8284596 -8.318125 3.1082273 -11.1843 -11.561872 8.83396 -2.9044678 -1.8274958 -3.2307315 20.72781 10.248838 14.062093 -4.696529 -2.1888618 0.93010765 22.018456 -0.52622443 0.017346215 1.3777692 -3.1235352 30.260147 -12.907371 7.9094896 8.194456 11.940665 -5.1273093 3.1274855 3.3073678 -0.6729925 2.4610965 -1.0642252 17.68744 5.134667 1.0123414 -12.752721 3.5596712 -16.726513 19.4119 4.4986577 -2.266061 9.915941 19.446287 -12.838682 12.6936455 -21.688742 -13.915927 7.1229954 -3.6441698 -3.391277 9.558462 11.163585 30.94163 27.75628 3.8082695 -10.082806 2.1322763 18.79349 -40.600746 19.036226 20.754232 5.8084707 16.543766 25.756971 -18.125238 -13.178744 7.639175 19.206623 -3.0512688 7.354443 1.4809879 25.265495 8.194749 -17.377975 6.71525 7.0688667 8.555028 29.108414 -33.53395 -19.65483 23.32552 -17.554558 -1.2115401 11.109901 -10.175186 -21.212587 8.188805 -7.613818 0.114925675 3.7514632 19.559544 31.517668 -5.683191 -14.005093 9.163953 -14.322767 -14.99862 19.127306 6.015664 18.396555 25.312878 -9.565718 9.354998 8.633382 21.04026 -0.794924 4.744785 -4.265059 -0.8429104 26.789404 7.248205 -29.981295 -20.020206 9.386709 5.4311075 -17.102533 -6.184635 14.962135 10.155901 -18.113754 6.5850816 4.155972 15.389635 15.37795 23.552431 -5.575377 -4.8932447 1.9481969 2.6851656 7.751251 9.612985 14.351762 5.8173985 -3.2027028 -9.649866 5.913283 6.268377 3.5547805 -12.452226 5.1356363 -9.440937 8.537402 -1.3060186 -10.416919 9.145304 15.304062 -17.319124 8.1500225 -6.9416456 -10.492784 -4.7739496 12.512752 -9.280616 -0.35236594 4.2686524 -18.102415 1.3624693 -37.16072 3.8941839 -6.181705 -5.528337 -4.2629995 14.876006 4.018135 14.467432 -1.9812819 -10.645506 -0.8023492 -3.8681288 15.07669 -2.0207386 -10.231069 -8.407478 -6.443329 -14.4290905 -1.3389602 -4.264745 -0.645697 12.32178 10.432479 -1.076294 -13.371179 18.06715 12.46861 7.9727197 4.001194 -0.99323773 -0.9593551 -7.6855345 15.0369425 -11.796469 -17.992916 -20.149855 4.1282167 -14.255831 -11.199334 -5.5402284 2.618149 0.15748918 6.536798 -10.300972 17.842695 -1.1405742 -6.538962 -14.464213 2.402867 18.783611 3.8786585 19.093178 -5.111731 8.051012 14.411207 -12.894694 -22.477516 -4.895569 -13.022242 1.9972275 19.401472 9.298812 5.7430654 0.8719075 19.584654 16.49216 18.929346 10.387413 17.131292 1.8939731 8.722921 -15.173956 10.830593 3.0833485 12.188786 13.912768	DiIC18(7) dye is an organic iodide salt. It has a role as a fluorochrome. It contains a diIC18(7)(1+). It derives from a C7-indocyanine.
193461	-6.355007 5.4430895 1.1920121 -2.7783067 -0.9700182 -9.036961 -8.6915655 -2.8440533 -3.992507 0.9942782 10.010733 -8.6453 0.9734007 11.971943 5.4634314 0.12205613 0.778364 0.19499066 -13.975932 8.91436 -3.55411 -1.7783405 2.2178824 -6.9622936 -2.873008 -0.52378845 -2.3686132 10.056332 -0.91837084 -3.0928357 3.7956655 -3.792992 2.6921268 4.211874 0.9613892 5.400457 -0.11587506 3.4077117 -0.7083713 -1.4585298 -2.2765167 4.196736 -1.822792 -6.2126584 1.6931564 -8.237786 6.7296185 -5.092267 1.0642662 5.2156386 7.814899 -1.6536543 3.2310772 2.171023 -0.53015554 0.17069119 -1.3910959 -1.7095865 -5.763849 -2.382435 -4.2181864 -2.1972055 -2.179202 7.049385 0.83627284 -3.0739925 1.8949171 -1.1813382 0.36436924 2.5184617 -0.055301353 3.3377826 -0.6898416 3.0840878 -2.7080681 -0.57269955 -7.396669 10.727975 5.8095922 8.33182 -1.1833634 -4.89751 0.07582545 -0.39106795 1.203884 -3.6863422 -0.531232 -3.5514028 13.390678 -1.0241317 -3.3208625 -7.4497523 1.7110337 1.1383547 4.1852016 4.6762533 1.4438657 0.9989035 -3.419827 -0.8307909 0.49949795 -5.2614846 -6.3702116 -5.6603403 2.0704873 3.0377154 -0.33913326 -6.402915 2.637246 2.534606 -3.2291167 -5.94525 -6.909726 -1.9892383 7.941015 -2.7150393 0.9999366 2.2970843 0.7456673 2.1756158 3.8015625 0.7002389 -5.4015336 -0.3063522 8.186338 -10.208967 6.5641174 7.3331757 -4.482332 0.95322233 3.846447 1.5962354 -9.256789 2.8666952 7.959887 3.642901 -2.5777788 -3.3871999 4.015866 4.2249317 -5.5938067 -0.3266485 -1.7368752 2.858899 12.399648 -9.829851 -0.93000585 1.2909415 -4.1974664 3.8773267 7.650541 -3.115533 -14.04619 4.0094566 -0.4882781 4.8634663 6.07458 0.51245016 4.4418106 -7.953357 -5.5989747 -1.152889 -3.4995954 -2.516048 8.503249 -2.651489 11.151232 6.142038 -3.3039515 -1.5717212 2.4412518 1.6559832 5.1678963 -2.1124928 3.3858492 -2.6765194 7.50556 4.4615254 -8.200861 -3.0039608 4.550915 -0.43667054 -6.133774 -1.2259084 5.626701 -1.011374 -5.6119585 3.284846 1.6138911 2.292706 2.5986903 -1.6523652 1.4045751 -2.9562964 -3.3795674 0.29080814 3.4933963 -2.365932 0.79008365 -0.78295666 3.4152384 -4.0190015 4.611794 3.9576943 4.216224 -0.055741943 -2.7651756 -0.93514186 4.7241087 3.895715 -0.91183186 3.9721158 -0.4166531 0.33563077 3.0795264 2.128043 -2.9859498 6.236245 2.247117 -2.9798462 5.355375 -7.899125 -5.072751 0.73190224 -8.880285 -1.7781705 6.4607177 -0.029817998 -0.8550739 -1.2393228 3.3096368 10.767809 -0.11597666 -3.6176093 -0.0561969 -0.4008842 -2.6958425 1.6381965 -2.7223406 -1.2873544 -0.2573095 -3.551872 -0.3992582 -1.9314218 2.990587 -1.0069523 1.2604139 -2.0687137 -4.345658 3.2626104 -0.71494144 6.0326138 6.518522 -0.25039476 -3.9585187 -1.8233507 1.0044961 -5.4555902 0.37108904 -2.5863204 -3.181154 -4.7047963 -3.343774 4.0930123 -3.6989057 -0.78128684 -3.3033767 1.7357779 0.955279 2.8934953 2.9124062 -4.5515404 -0.70849264 5.3568006 12.739582 -1.6971493 4.137378 3.6966815 3.7086952 -0.391453 -9.180475 -6.647241 -8.897485 8.375487 8.443722 -2.6616926 5.326458 -0.027606785 6.0454807 -1.6656543 2.1412907 1.4322277 9.989471 -6.507803 2.777491 -5.214028 -3.1370919 -1.2451284 2.6488092 7.0994463	Veratrylglycerol beta-guaiacyl ether is a idol that is propane-1,3-diol substituted by a 3,4-dimethoxyphenyl group at position 1 and a 2-methoxyphenoxy group at position 2 respectively. It is a dimethoxybenzene and a diol. It derives from a veratryl glycerol.
118987287	-0.5293547 5.3677883 0.94007564 -0.51238567 -1.3757274 -15.0821495 0.9418476 -0.654814 9.140182 3.1452713 -1.5619234 -3.5381117 -7.218968 5.4654956 2.88319 0.37946916 4.591459 -5.378745 -16.423563 8.157991 -4.4388084 -10.724598 -7.524134 -3.9675875 -6.741 1.9972501 1.0713148 4.990404 1.4619563 -2.479799 2.0192163 -0.36415967 3.5666826 7.393691 12.673826 0.17371388 -3.145343 6.0673094 0.81767607 0.60187197 -9.871812 3.2431905 -0.68941164 1.1125102 -1.7295251 -0.10145482 0.27445617 3.6693802 -2.7922645 14.663647 5.082471 -2.5662878 6.4394813 0.85934377 10.108514 2.0617087 -3.2190053 7.5696483 -2.4297502 -0.79849637 3.7551136 -6.228129 0.17040122 5.1658273 -5.114735 -0.84574604 3.3531256 4.3684506 -0.5749119 -6.140658 0.789671 3.484827 -6.557401 2.5632145 1.1612164 -6.059474 -12.199218 8.7796755 0.97852147 2.2616944 -6.368227 -6.801848 -3.1196573 2.659204 3.3750029 -2.710104 4.9108653 1.5447104 5.10514 -2.6039395 -0.44149238 -1.9213581 -1.593389 2.474497 -2.3403213 -3.050096 5.45435 1.1874872 -0.26781747 -3.9971547 6.3733172 -2.0510168 -9.724339 -0.9054221 9.015801 3.2505162 -2.18042 0.58451563 0.3820921 2.470658 -5.2941628 3.7464817 3.8006876 -1.2207686 11.0276985 -7.7924056 -2.8158011 4.87901 8.300304 5.483445 6.198754 1.8132335 -7.7899323 -4.64043 4.4134903 -13.301051 10.692429 6.5829473 -10.800099 4.9475007 -1.3252077 2.9904647 -8.690701 9.681905 15.860826 3.6090472 4.673255 -2.2937107 10.653838 9.705604 -4.568621 -0.1653955 2.9797964 2.6159034 13.947544 -4.889645 -6.095784 10.387037 -8.1891575 1.47608 6.217861 2.292448 -5.2927804 1.6041522 0.43583435 4.5555344 14.1947775 5.4859476 12.492667 -4.063573 -13.703244 0.59683913 -5.093799 -0.13673508 2.306878 -2.4264781 20.906246 5.6481066 -7.907027 -2.1569605 5.8645716 7.9069257 5.879577 -1.2758981 -2.0250192 1.2892405 8.295059 8.167859 -3.1162064 0.6466794 -7.445503 0.71331394 -9.553087 -0.109799474 1.1964867 -2.18325 3.4255402 -6.9151382 1.9418011 -1.2629675 5.77735 3.7056804 3.0276508 4.6295056 0.08230387 5.524925 2.7070196 1.5312984 1.4630591 0.4688027 0.35569057 0.202138 4.1198626 9.992211 3.6601 0.16772288 -0.33543158 0.7867952 0.55268455 6.0591083 2.0507038 -1.4550248 -5.8633933 -2.187304 -2.1601548 6.0909243 -0.80457056 -1.0233339 2.6268814 -4.8303742 -1.1859899 -2.7673569 -1.6991794 6.984845 -2.374809 -7.6000104 -6.1431828 2.5727673 3.0691116 1.1875914 1.5053302 2.1988382 1.9934742 2.8389456 -1.9871776 1.3426565 7.104003 0.24575666 -8.663038 -4.2790937 -3.7516766 -2.2010462 -2.7123785 1.0933605 5.862069 0.83058006 1.5860108 -3.6637645 -2.3687568 -3.1737654 3.252181 2.1201637 -5.912357 5.2168436 4.583504 6.756906 1.2860495 -10.95901 -3.8033438 3.783656 -6.159995 -3.671774 1.630732 0.44299573 -0.029674768 -2.8461628 5.18236 2.4720893 6.545461 0.13314936 0.6151856 0.71496975 0.7292443 1.2578927 10.971013 9.538638 -0.5844896 -4.928783 2.8960156 4.612295 0.2835483 -2.984423 2.3787353 0.25530228 5.9006433 -7.275719 -5.151635 -3.873737 8.173133 2.7592142 2.9341178 -5.993045 12.996152 -1.3626726 1.3919206 -11.56424 -0.888964 -4.829308 6.041356 2.4962223	Alpha-D-Xyl-(1->3)-beta-D-GlcA is a glycosylglucopyranuronic acid consisting of alpha-D-xylosyl and D-glucuronic acid residues joined by a (1->3)-linkage. A repeating structure in glycoproteins. It is a carbohydrate acid and a glycosylglucopyranuronic acid.
6991988	0.42693627 0.8816352 2.5066724 -3.3914022 -0.43385684 -3.3629866 -1.1654024 2.345963 -1.9814165 2.1214602 3.8465016 -3.6721876 0.59479296 -1.5732287 -0.9752457 -1.7331077 -3.4178884 1.186029 -2.0997648 0.36628768 -4.922924 -3.3140182 -4.146891 -4.988603 -1.082227 3.8752549 0.99545026 2.3432274 -1.4662925 -2.5835109 0.17108506 -4.7126465 -0.27000692 1.7599083 2.767121 1.4620653 -0.51032245 3.3783393 -0.2611156 3.778244 -2.313507 -5.359733 -0.6622357 -0.16615224 -2.0012884 1.0207708 0.68830293 0.8739775 -1.8235915 3.0886266 4.631457 -0.25569224 2.9559782 1.7467314 2.891808 -1.8607675 1.636108 0.10037881 -1.3182013 0.36025357 -0.5703265 -2.3302407 1.2616825 3.023927 0.6041549 1.7681103 0.36852336 -1.7774178 1.2748256 0.023607865 0.35051018 1.0681624 -2.2756371 0.16442093 -2.6387486 -0.069378145 -1.2438742 -0.00028188527 -0.030581929 2.8341613 -2.63006 -1.2865024 0.10903958 1.6588292 0.77635753 -2.9805815 1.9297028 2.3238525 1.8750296 2.7330906 0.14340158 1.2935734 0.4291512 -0.5090378 -1.5490427 1.6453807 0.07479895 0.100439385 -0.32553664 0.6203476 2.4737346 1.0980542 -2.814889 -1.8479569 -2.2466965 0.000505846 0.1065373 -0.37707055 0.73830444 2.0507436 -1.1415118 -1.5241811 -2.3593423 1.1862061 3.1498396 -0.7365578 1.3164022 -0.031526152 2.9853806 2.021438 4.4814644 0.25591242 -2.9815 -0.44433677 0.3277918 -4.5983553 3.6688316 4.2967234 0.48137298 0.21913113 4.502792 -1.0222962 -2.5393167 1.5636859 1.4025968 0.4709777 1.3626708 -0.45242792 5.8478594 -1.8525996 -2.2276402 0.08812311 1.9180065 3.6606324 3.523294 -4.8415055 0.7329031 2.8661525 -2.0007703 1.4889785 -0.17174031 1.207767 -4.685068 -0.7274885 0.9240298 0.5224882 4.039337 2.0389013 2.6345356 1.351317 -3.2535186 1.8668256 -0.85732913 -4.193161 2.1888916 -2.5953114 2.0784674 2.440498 -3.0792034 2.4175818 0.55173314 3.2561176 -0.48213938 -0.90871626 0.16732368 -1.5457399 4.277569 2.4284077 -3.7440765 -7.3983436 3.137062 0.7281546 -1.6516361 0.07127273 1.6909076 -0.63291186 -1.9473938 0.97859454 2.6322522 3.624889 2.2269528 6.331492 -1.7068863 -0.15668808 -3.1999166 0.9486048 -0.5171551 1.424853 2.0460284 0.33765563 -3.2417598 -0.26433516 2.3016093 2.4663339 -0.8457801 -2.2679343 0.88151455 1.3227875 1.2645172 2.1721153 -1.7413981 -0.4026314 0.20693226 -2.1175644 0.26698577 -0.36534396 -3.2874904 -0.122510225 2.7089782 -0.64487803 0.95444393 1.6132116 -1.9340743 1.3167641 -6.017883 -0.59192467 -1.0994112 -0.20621201 -2.793484 3.8023062 -1.5890645 2.1547315 -2.087124 -1.1139257 3.2825541 -1.6577057 3.316087 -0.3235696 0.13531694 2.2837915 1.8598726 0.14410073 0.17145084 -1.5002385 2.0073721 -1.1271174 -1.35416 1.4121481 -3.4021223 2.7236297 2.4512663 1.8271426 1.2765303 3.0797646 -1.0076636 -1.2515352 2.110754 -5.5019484 0.96808684 -0.16383272 1.541861 -0.9549525 0.6607636 -2.3778856 1.3166834 1.5214814 1.3703502 -0.4701532 5.105846 -0.30248135 -0.9133644 -0.93356764 1.139753 2.7452908 3.805122 -0.63704574 1.2569535 -0.17794473 -1.2158664 -1.6121721 -1.8701496 -1.7011056 -4.0584617 -0.87718624 5.3151636 -0.13387124 -0.52465326 0.7377058 2.6221519 1.0846257 5.7057643 1.6906943 2.2372255 -3.62651 -0.41786712 -3.4937022 -0.51381534 -0.05223675 3.822618 0.9131076	N(6)-methyl-L-lysinium(1+) is an alpha-amino-acid cation that is the conjugate base of N(6)-methyl-L-lysine, arising from protonation of the two amino groups and deprotonation of the carboxylic acid; major species at pH 7.3. It is a conjugate acid of a N(6)-methyl-L-lysine.
122362136	1.9118038 5.4179296 -4.71441 -2.5553913 -6.27343 -5.692406 -7.675206 0.031156063 5.5800905 4.688869 5.5463715 -5.1402845 -3.8759851 13.28745 0.95704424 -1.7211357 11.254596 0.14880732 -10.974673 4.576899 -1.5855556 -10.633255 -10.927603 0.7708279 -5.876264 -2.9962153 -0.7694092 12.429845 -0.10804247 -6.835011 4.013028 -3.5060291 -0.22956347 6.3151593 9.608159 -0.12131044 0.79882395 4.404999 -4.5566964 -3.1471927 -4.1984625 7.053709 9.178417 -4.0921555 -1.6366876 -6.304675 2.3722591 -3.5451076 -0.5279544 3.3458874 8.716853 -5.0180774 5.779011 0.87308884 0.21906571 5.8803844 -4.130138 2.0206125 -3.7518253 -0.80471396 6.6913323 -4.7516108 -4.506348 11.841793 -4.1699805 -0.5811733 5.746571 5.425991 1.7023898 1.6223636 -3.6364567 -0.93315446 -5.6007843 -0.2092516 3.2660737 -4.066801 -4.85979 12.03986 6.7097783 8.04907 -4.860929 -2.6599274 2.3802834 8.42276 1.8055654 -6.4152775 5.163301 -5.5423274 14.008228 -7.221952 -1.365189 -0.64609885 -2.8626087 0.49997333 -7.5096526 5.4865975 2.2609932 3.0174167 -2.1766663 -2.4630306 2.2750552 -10.482644 -9.78792 -0.5831767 6.7591834 5.6134844 -2.1118553 -7.5308666 -4.5464005 5.8797517 -4.9585295 1.6591965 0.19581114 -2.903949 11.407782 -4.7078753 -1.278414 -0.11661342 7.658517 7.3207674 0.9433523 0.76286465 -3.1263852 0.31709927 7.4361095 -12.748195 11.992504 5.713708 -2.3520858 9.411722 3.5276678 2.7240686 -12.395075 7.037023 15.936121 3.6032908 5.798229 3.4308214 7.7755485 10.789921 -1.6948693 -1.882421 -1.6488125 3.7744198 4.7621083 -5.928596 -5.9675107 6.944416 -7.3933687 -3.6354938 -0.277929 -1.4355217 -11.271139 3.3153324 2.023426 -3.7894049 6.6174436 3.9584231 5.3065953 -5.9637003 -6.9305234 2.4794807 -6.7505374 -4.2784553 -3.1501923 -3.7951002 14.941013 5.7238154 -10.50645 -5.811413 2.2181926 6.4772735 5.333376 1.2608416 -5.2694106 -3.3654401 1.4616278 8.102421 -2.0837219 3.856165 -2.566042 2.7094367 -10.256188 -2.7382176 2.0482025 -1.7569817 -5.8138685 6.7634115 2.2242692 0.9589616 6.9705486 3.0091312 3.7023194 -0.49871805 2.7039833 -1.2483578 7.1066623 -1.5670964 1.3253837 5.1275063 1.8582296 -3.5030322 0.5045981 10.411869 3.5196157 4.9178963 5.3902736 -2.9742556 4.1766157 5.6393723 3.1410272 -1.3421905 -1.26518 -5.0182214 1.6060817 3.6563458 1.6739011 -1.789253 -3.8878188 2.0396984 4.1699266 -8.11407 -3.9699247 -0.89697444 -3.1867359 -6.1355214 -0.14041722 -1.362195 1.0161439 1.5731413 1.5831091 1.6347735 6.317711 -2.8658385 2.1260593 2.600069 0.26962656 0.4689808 -3.6755588 -7.844472 -4.2172875 -5.033138 -9.87439 1.8971455 -2.1152124 -4.805095 3.285831 4.14539 -5.5109034 -8.28318 6.7032547 4.2601447 -0.6449056 2.9014387 -1.8585377 5.2449493 4.897946 -3.3916087 1.0256071 -2.2058592 -5.6068015 -2.5659456 -5.239563 0.44585028 -5.7634234 -2.6959472 -1.4308043 0.6054739 3.671646 0.8791564 2.7574406 -5.0251765 -1.3902955 9.000993 8.150724 -3.071552 -1.4319901 2.843702 -4.977122 -2.6261098 -15.092485 -1.6444023 -3.4835336 7.362818 2.4549763 -6.435725 -8.02251 -0.7074219 7.780684 3.000466 3.3010588 -2.0125363 14.978599 -0.22677213 -1.2956095 -14.658413 2.959186 -3.378685 -0.8467155 8.550235	Florosenine is a pyrrolizine alkaloid that is otosenine in which the hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is an enone, a macrocyclic lactone, a pyrrolizine alkaloid, an organic heterobicyclic compound, a spiro-epoxide, a tertiary amino compound and an acetate ester. It derives from an otosenine.
9574768	-1.1721092 11.55207 -0.16010758 -7.969306 0.74245864 -11.943763 -9.986815 6.7725086 -0.8302168 3.164615 10.377329 -13.160342 0.6604727 10.597086 4.046525 -2.0970445 -1.6090155 -1.0853515 -17.82056 6.540167 -12.485817 -2.1922708 -7.4889364 -8.139082 -7.2807946 -1.9474243 -3.5426054 12.800895 -1.3546818 -10.378934 3.5153499 -1.1337693 -0.42345273 5.302783 9.08654 3.9928827 2.9820602 5.8797603 1.2286578 -2.1002448 -5.185174 0.66083395 -2.778022 -7.2702756 -10.1479645 -4.380571 7.6875706 -2.4202483 1.6576262 5.0630426 13.082063 -1.7911068 3.764093 4.118537 2.5253048 -5.0470886 2.542645 -6.3031335 -6.894011 -5.4759445 -4.6226215 -5.434622 4.981522 8.464054 -5.0731664 3.5036805 1.8750684 0.8474914 0.9306075 4.9209213 -2.461895 5.044494 -10.292137 1.0949178 -6.0070367 2.290286 -8.918517 9.490914 5.093033 10.713841 -2.027038 -1.6216087 1.800264 5.5661254 -2.5470777 -3.5308886 5.4587364 1.1311756 14.09252 -7.073265 -4.781491 -8.506149 1.9037544 0.53880036 -1.9359956 3.9180994 2.1232932 -0.84738505 -3.3733225 0.79796433 0.123513535 -0.8492798 -5.945214 -1.0118885 -0.025356114 -2.8938694 2.0866354 -4.41225 -1.4133629 8.8225 -5.9474697 -8.346033 -9.306974 -2.494041 8.018122 -1.1657759 3.286836 4.7015457 6.1820917 6.7987895 6.6893773 -1.5207409 -12.715943 1.0936291 7.844774 -10.832875 18.14855 10.00382 0.4423635 3.7694826 10.08471 -0.21060884 -13.185793 8.329625 11.278885 2.5929852 -1.7988015 -2.8383718 10.826347 6.8278146 -0.95410806 -0.92677295 -1.1608821 5.6775613 12.968689 -13.182361 -2.7810469 10.19281 -11.028895 0.6172863 10.427354 -3.904567 -18.085367 3.4853709 -1.5974938 -0.36112496 7.385595 6.954374 7.573633 -9.786617 -2.1173077 -1.9100368 -10.934917 -7.730121 2.0373926 -9.3702545 18.759598 7.4137983 -3.5317857 -0.6266462 0.60504895 -0.87921673 8.245802 -1.605236 3.651092 -7.0509224 6.8193293 -0.50450593 -5.368485 -4.8802223 5.3947935 -0.5007294 -1.2644985 -2.0686026 10.388575 1.4643848 -6.26359 5.3202405 -2.0405257 0.4529835 13.4455595 3.5371552 -0.9009542 -6.989344 -4.0321374 -5.367786 -0.2723217 -2.4807847 -0.3974988 -1.3301091 0.9935524 -5.7182302 5.656936 8.27319 1.8675997 2.946618 3.810279 -5.4610643 9.566985 5.8060675 -0.41338032 3.106186 1.3519443 8.798706 0.4293896 7.5860224 -0.562047 8.604936 2.8477404 -0.6690597 1.5075603 -15.63883 -8.273365 -0.8545446 -12.755349 -0.81116545 3.332548 -3.2490938 -0.5081518 -2.7611983 2.8575315 12.437986 -2.9952328 -4.4459906 2.619142 1.0726856 4.858279 -0.031556554 0.31521672 -0.6647581 0.725726 -3.4899483 -2.012477 -1.5652281 3.3060596 -1.8727806 0.8684029 -3.1508648 -5.706787 -1.8733133 5.3449697 4.9648323 8.807903 -2.1518867 -3.1477268 2.8508368 0.5882681 -8.536216 -0.00643564 -2.6717942 -1.2107712 -1.405909 -4.274959 4.750074 0.46759236 0.43910795 -2.2848172 2.1969125 -0.30928496 2.4485984 1.700697 -1.5150628 3.786556 3.6714544 17.635473 -3.7392685 6.3736124 -1.1076027 -1.8807445 -1.3911672 -2.9541645 -6.7866273 -4.9677806 6.457122 6.004976 -2.2855186 2.29415 -5.5307846 0.8222976 -5.0859404 6.8430085 3.0859523 7.6896496 -11.040624 0.86987627 -9.456698 -3.6269684 3.2739654 -1.742899 2.3140273	Tenofovir alafenamide is an L-alanine derivative that is isopropyl L-alaninate in which one of the amino hydrogens is replaced by an (S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl group. A prodrug for tenofovir, it is used (as the fumarate salt) in combination therapy for the treatment of HIV-1 infection. It has a role as an antiviral drug, a HIV-1 reverse transcriptase inhibitor and a prodrug. It is a L-alanine derivative, a phosphoramidate ester, an ether, a member of 6-aminopurines and an isopropyl ester. It derives from an adenine. It is a conjugate base of a tenofovir alafenamide(1+).
71627214	7.157739 11.296668 5.337105 -13.3257675 2.8548126 -11.0245 -6.3214607 12.062657 -8.696411 7.7506166 13.668501 -13.767715 3.0265646 -5.7620373 -3.2365668 -9.131738 -1.0594125 11.943013 -17.957499 -0.84167635 -10.705162 -6.401829 -0.29186863 -22.676332 -7.022627 12.975152 0.22772712 16.575617 -12.197205 -11.120691 0.7975056 -9.760441 -3.0797422 10.4663 15.118945 10.921543 -7.9185004 25.824047 -3.68379 12.503257 -5.863653 -15.504724 -2.3299782 -7.3003674 -19.234886 1.2038594 -2.9384649 5.9329653 -3.1392565 9.977354 16.738525 6.517819 12.161459 10.786775 10.613863 -14.378821 2.3101077 -3.793174 -1.873559 -6.4629583 -2.4032788 -20.115288 1.5057061 23.555096 11.416485 2.3357615 0.3477713 -3.3452477 10.078193 -4.547856 -0.08707553 -1.7227362 -10.843592 10.902771 -4.6297455 1.4442613 -5.436897 11.815337 3.7906952 3.6134336 -11.979912 -4.334702 0.07402207 11.662661 3.367912 -0.17759944 8.443488 7.9983716 23.20836 -12.116746 4.6325116 11.382672 11.823926 -3.2206721 -1.2721231 -1.5393854 7.2841988 -1.5227481 12.12064 12.825077 11.594321 9.011676 -9.988181 -1.9407476 -19.245104 7.983298 3.7872636 -0.4197281 7.944766 18.228622 -9.50455 8.17694 -15.913362 -2.6246834 3.9138765 1.7163432 -5.0256724 5.394381 12.694909 16.01741 24.02886 5.1822376 -13.903104 -1.3123147 9.20755 -29.916418 15.786409 22.518267 3.289377 14.704185 21.573605 -12.660546 -8.66157 9.369425 15.328791 -4.0533175 10.318207 5.6585126 25.546818 1.5731027 -11.578798 1.5012037 -0.70263016 9.149615 21.655348 -29.604225 -7.7152076 22.468107 -16.160463 2.7173612 6.6437745 1.1915293 -14.864624 3.0919702 -8.844779 7.8373103 11.744431 21.388641 29.048313 -2.4821517 -20.461975 5.645376 -11.888879 -14.27336 14.6297655 -0.01394467 12.071871 17.686214 -12.509775 14.1107235 10.21773 17.440773 -2.402264 1.7850649 -5.2278333 -2.2632444 26.904127 9.706953 -18.962934 -23.058935 1.9531492 3.6203196 -9.384908 1.8903344 12.332897 7.998676 -3.32714 1.590941 10.363728 15.997647 3.6810865 26.518185 -3.5793188 -1.1118286 -2.3229504 1.7516497 4.6977534 12.524371 7.064886 3.3335264 -15.664605 -2.273547 8.00312 8.5118265 4.6144233 -12.019678 2.1436741 1.304597 2.3457475 4.0986123 -9.51836 -2.088833 9.452873 -17.297363 -0.36988068 -2.5657547 -10.950396 -3.4959338 20.158997 -5.25798 -7.656107 11.280251 -11.573789 10.09116 -34.168446 3.2261274 -9.450412 0.555447 -12.620398 12.139438 1.8774347 6.1132736 -9.97141 -10.213398 2.745193 1.304845 24.174072 -1.8311245 -8.698078 0.22412823 -0.8423159 -4.5619473 6.3178663 -6.408762 7.4019046 6.2252784 4.014585 -3.1329162 -5.7997775 15.186085 11.79381 -2.571035 -2.1915534 1.4958076 3.7069528 -4.975563 11.703443 -15.419714 -12.204235 -7.9745784 4.744132 -10.410266 -0.06936264 -8.920005 12.448251 -1.2100407 0.11300515 -11.559106 14.363415 -7.299947 -9.625611 -5.6467605 5.3695498 3.305271 3.7031226 23.381155 -6.9082904 -11.500822 13.909861 -6.6000414 -7.714418 -2.6520503 -8.43947 -4.5778346 16.592567 7.6610446 4.419575 -5.8690405 11.45589 10.118781 17.216997 5.4772377 11.793882 -1.7219983 8.808233 -12.3742285 8.353517 0.60176325 7.831351 10.939448	1-oleoyl-2-stearoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate.
24896935	-3.4009964 5.7250404 -11.981715 -0.7551064 -12.687035 -9.683836 -9.727228 1.2081994 -0.56729025 10.540694 5.8825626 -16.28422 -1.2918683 25.232391 -0.8382933 -1.7497264 14.084609 1.9665315 -23.699345 9.549943 -13.347691 -10.629179 -10.91806 -10.039445 -11.796972 -0.14567147 1.1616906 24.826458 -6.898555 -11.405933 5.178283 -5.1533647 1.7131455 17.300617 17.734453 3.9461203 -0.48324203 -1.0247529 -11.156778 -1.4805775 -3.4004092 6.2040153 5.436243 -7.474926 -8.173359 -11.421769 11.657422 -2.0077686 5.614255 10.9398775 13.289924 -6.2796626 10.596833 3.065137 -0.7386891 3.6762397 -1.8378183 -1.9134744 -7.8868423 -4.591295 3.8064404 -6.6958785 -2.8747234 19.649363 -5.0385675 -3.57597 9.587084 12.415289 2.83294 -1.2818573 -6.237328 8.183487 -14.843355 -3.075567 3.676523 -9.235914 -15.247988 21.246359 15.021481 16.657433 -3.5868402 -4.9801016 5.043511 17.260695 3.432325 -7.262084 11.9030695 -7.2287326 29.041018 -16.709534 -5.8517528 -6.1377707 1.5172483 2.575066 -8.947712 16.491692 2.460998 7.467779 -1.369453 -1.607475 0.26695713 -14.944963 -16.263874 0.10225776 14.858121 5.194061 -3.186288 -8.840903 -7.8900123 17.981636 -10.484607 -10.167619 -13.692379 -10.495597 17.05894 -8.441952 4.5881257 5.142838 12.272856 13.177495 2.628597 -2.1206064 -11.3168335 -0.40949324 14.904535 -24.572702 27.652426 10.990341 -2.7057538 16.55481 15.840918 -2.6021736 -23.126719 10.638613 23.353636 1.9262018 9.585501 7.0641146 11.431654 17.33569 -9.888624 -4.213698 -3.1620488 8.938603 19.432459 -8.417939 -10.754829 16.315767 -15.640102 -0.031876177 5.9491763 -7.8834567 -31.23602 6.735056 -1.6155794 -9.685085 14.435743 7.2542677 11.856888 -15.567669 -11.795641 3.7656736 -23.49629 -7.405257 -0.20962003 -8.849505 27.826715 17.80065 -12.891856 -11.9140625 0.20887844 13.27627 12.917286 0.6461384 -3.0233057 -12.447941 8.875978 21.28147 -11.255875 4.7203717 5.6364436 2.7225738 -10.443332 -5.568033 9.524182 -11.952106 -5.169971 10.855563 3.880285 3.5659857 14.280404 5.5667977 6.777777 -4.924681 1.5555644 3.9611115 3.7748344 -0.74735737 2.98158 8.552969 7.087208 -12.3596525 6.4658785 11.722403 2.23001 9.372121 3.7136316 -11.201042 4.4741826 5.2047205 10.858946 3.0591218 3.6263547 3.0514576 6.020769 11.785188 2.2345145 1.4789015 -7.644484 -3.7213805 9.94908 -24.558113 -9.0864315 -3.3711827 -19.2647 -9.599409 -0.060459733 -5.9124355 -4.235183 -1.9522657 4.646381 8.806109 7.1815195 -3.3835025 2.5489135 0.50966656 4.879396 0.1622892 0.8139046 -8.556881 -5.166226 -11.293765 -6.6743774 0.941666 -2.1842215 -2.9688673 5.327069 0.8384566 -9.691601 -5.6646466 16.803713 14.323093 2.515585 5.4540405 -7.5800843 7.2802634 9.9786005 -12.4857235 -0.95953155 -4.0288258 -8.669728 -2.9413917 -19.817917 -0.25490195 -14.234481 -0.17104223 2.006965 1.1662297 10.710524 10.090588 2.9801722 -13.965448 -4.3537183 10.945039 19.010637 -11.670325 2.7258348 5.37405 -4.9314747 -10.86394 -25.573612 -7.912331 -13.709004 14.151976 12.400942 -13.103455 -9.394727 -0.32940194 17.541258 5.3242683 2.6079373 -6.313092 29.569046 -9.28851 -3.82776 -24.512646 4.0237775 0.8763057 -2.9529965 11.039281	Apratoxin D is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is (2R)-4,4-dimethylpentan-2-yl. It is isolateed from Lyngbya majuscula and Lyngbya sordida and exhibits anticancer properties. It has a role as a metabolite and an antineoplastic agent.
36870	1.1894011 6.5017986 0.51431304 -1.5465224 4.1472216 -3.5560663 -6.5091405 0.6993664 -2.7043748 1.4231969 9.048236 -6.619668 3.009266 5.037892 1.7372128 -0.6718749 1.5618638 -0.40414315 -10.97465 6.643006 -5.118609 -1.9105079 -0.49691242 -6.231166 -2.251703 1.4785941 -1.778329 7.0748677 -2.5709314 -5.0833306 -1.7158883 -2.1307774 1.7407488 6.2800155 2.4055023 4.1618276 0.26015624 4.8662543 1.4826603 -0.4566974 -2.5841777 -0.9275217 0.12702575 -3.8788128 -3.6684868 -2.9676213 5.7965007 -5.257162 -0.8713952 1.5233498 6.811953 -0.50771827 4.4673667 3.488837 3.1901355 -1.2644405 -1.9110596 -3.3803685 -4.865713 -1.0823729 -2.0125127 -2.7388544 1.4724708 8.672297 0.74175125 1.1143804 -0.6088773 0.6454206 -1.0858271 2.6181164 -0.10557754 1.4571319 -2.2962744 1.3980516 -1.1301984 1.4176223 -2.6338603 4.0424786 4.590733 3.9394286 0.71440965 -1.1933701 0.11677368 1.0230119 -1.9585509 -1.4315758 0.93619305 1.2697057 8.255637 -2.2866502 -0.852956 -1.1784465 2.1494777 2.282707 0.017612815 1.8515078 1.3432535 -0.25547677 0.32981864 1.783189 1.3236752 1.6569372 -3.6341343 0.33104378 -1.9119298 1.4121039 2.8992503 -3.1546369 -0.29688454 7.164253 -3.6086462 -4.2740297 -5.123067 -2.3057904 1.0345509 -0.021911666 0.57296866 1.6985846 0.7199436 2.0817962 3.9939225 -2.503516 -5.166898 -1.8086839 5.079418 -6.3309927 7.18826 3.0327673 1.2210101 4.758542 5.211671 -2.2262652 -6.779736 6.6682816 5.5365453 2.217876 0.80528694 0.361435 4.13285 4.35394 -0.27353498 1.242534 -0.7439265 0.4118923 7.231406 -6.336084 -2.067113 5.697199 -4.719699 2.2270648 4.1041203 -0.40870354 -6.988595 0.5019934 -0.46298885 1.6144024 3.1526432 3.0433602 2.378552 -4.505844 -3.8424006 -1.3242263 -7.3366194 -1.5153147 4.3437862 -3.4064245 9.466196 5.779305 -5.5441675 0.23882064 0.8908289 2.2871466 4.2601337 -0.652019 2.2539182 -3.1151314 7.4817233 -0.34769803 -3.6534321 -1.2589269 2.6473894 2.3736012 -2.239118 -2.1719792 5.294759 1.7393292 -4.80853 0.531494 -0.29677683 -0.25764704 5.3655157 2.5149877 -1.021916 -2.5203006 -2.4320006 -0.6693088 1.1664902 -2.1259193 -0.50460726 -1.0621432 0.6791227 -6.2301874 3.2470093 2.4614441 1.7875091 1.0834533 -1.4180043 -1.2547771 3.615452 2.2036886 -5.3654118 3.384023 3.900898 0.36510655 2.773257 2.951873 -3.7594867 2.0527918 1.1134745 -0.69116414 1.3762894 -5.4159904 -3.9004374 0.12745139 -6.999663 -0.044377252 1.9947263 -5.85278 2.0035214 -2.8905284 5.490744 6.826512 0.6133431 -3.0969386 -1.3906797 2.235329 3.0426948 0.037873507 -1.3254306 2.435646 1.7565513 -3.2694304 3.1187444 0.7279233 -1.4162472 -1.9289376 5.197682 -1.6790807 -4.0009055 1.1707343 0.6972441 2.280065 4.326202 -3.766757 -2.2137918 -1.3571475 2.4214182 -3.1246188 -0.6382453 -3.5738895 1.7159395 -0.3153161 -5.860792 -0.2837274 -0.14037341 -1.0164201 0.30906975 0.07195072 3.271521 2.442294 2.425592 -3.909519 4.1741257 3.9987445 8.814821 -3.3027787 2.484582 1.2262189 1.679969 -1.8285497 -3.301153 -7.2616487 -6.2988424 4.14644 3.3686745 2.264054 5.1053963 -3.195591 1.5091941 -1.394724 2.8162265 4.040527 3.2506895 -4.472625 6.025742 -1.569086 -0.8651919 3.9774487 -0.13860558 1.9483	Prothiofos is an organic thiophosphate that is the 2,4-dichlorophenyl ester of O-ethyl S-propyl dithiophosphoric acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an agrochemical and an insecticide. It is an organic thiophosphate, a dichlorobenzene and an organosulfur compound. It derives from a 2,4-dichlorophenol.
5282767	2.365701 3.4850194 1.0356803 -6.3044252 0.9687236 -3.6560967 -2.555288 4.9994254 -5.739463 4.0282025 5.111026 -7.310402 2.2109766 -2.248479 -1.1425688 -4.180076 0.33715147 5.508791 -8.386879 -0.4902448 -3.4821787 -2.8072457 0.5711279 -11.959743 -2.2687507 6.864213 0.7022018 8.533375 -5.490142 -5.373953 0.32983214 -4.3489566 -0.36014503 5.8453355 6.982456 6.059164 -4.110762 12.476313 -1.6601541 6.969183 -1.4613948 -8.104684 -0.49770164 -1.8698779 -9.388557 0.9852567 -2.1102092 2.7763147 -1.0130734 5.2966313 6.0667825 3.8884757 5.887514 6.044098 3.263108 -6.6794233 0.6205632 -1.2270192 1.3123064 -3.4659104 -1.0124953 -9.931013 0.36970577 11.914407 5.148213 0.61899287 -0.52318555 -1.2354412 3.7076108 -3.4298878 1.0268689 -1.8277522 -4.160292 4.632168 -1.587509 0.4872464 -0.90439653 5.723671 2.1284258 0.9706429 -5.65972 -1.4771914 0.9289204 7.4709167 1.6726885 -0.48910874 1.4842587 2.2178493 10.47232 -6.274158 2.2846384 6.187508 6.451659 -1.3089116 0.38999963 -1.3682977 0.7969527 -0.25946838 4.5334587 6.1896787 4.2838087 3.5901275 -5.0487823 -0.82754636 -8.016463 5.706669 0.9756175 1.3033037 3.9669225 7.8528004 -4.1706233 5.3376603 -8.366319 -2.5295813 -0.1551165 -0.5580511 -1.8142352 4.5127163 5.350794 9.344884 10.78158 3.2571542 -3.952787 -0.37627584 4.063216 -14.051635 6.1583195 10.066316 -0.27428722 6.2624674 10.467413 -7.0701957 -3.586039 2.9624505 6.3489113 -2.932295 4.2189183 2.517224 12.773349 0.44944447 -6.0281415 1.4778905 0.8343717 4.6931305 9.460572 -14.549396 -5.370745 9.573641 -8.0855 1.0009958 1.631665 -1.1315463 -7.490788 2.9669776 -4.2958865 3.1441817 4.737951 9.32071 13.818723 -1.0210937 -10.26561 3.054316 -4.5331516 -6.465808 7.1413546 0.75759494 4.76933 9.330042 -4.297997 6.6259317 3.5263216 7.4546056 -0.81699777 1.7094882 -2.1221206 0.0065344423 12.36468 4.189044 -10.737232 -10.448674 1.4105488 1.1214455 -4.4239907 1.3175726 7.376153 4.57165 -2.932938 -0.061432943 4.643114 8.23167 2.3037457 11.669521 -2.264658 -1.1813183 -0.19111411 2.4024875 2.3264894 6.232537 5.594811 1.595924 -5.9256864 -0.031224184 2.9169009 2.9029922 1.0256283 -7.3109446 1.0765084 -0.5338203 0.924766 0.14553338 -4.0980043 0.75768703 5.3768125 -9.571499 2.4720454 -2.8353724 -5.866915 -3.1539278 8.193038 -3.7222307 -3.577907 6.935667 -5.6103716 5.045001 -16.754816 2.792348 -5.063202 0.45624307 -5.9510717 6.5184636 0.7892856 1.4271975 -4.6022534 -4.202468 0.61728686 0.71668994 10.273127 -0.31513986 -4.6301146 -0.44097292 -1.8073363 -2.7753007 2.4640613 -1.5804187 1.9976141 2.9726603 2.0686212 -1.9478364 -4.4555893 7.8886747 6.5753326 -1.3109913 -1.852901 2.2576253 1.8184737 -3.3678331 7.062063 -6.366155 -6.956911 -4.9335074 1.8274424 -5.7138495 -1.8200778 -3.710288 4.022726 0.5648771 2.001276 -6.5277467 7.1343946 -2.9985337 -5.3878407 -3.4205537 1.7256243 2.9254405 -0.70731586 10.59161 -3.8194418 -2.7110853 6.1985703 -4.8380165 -6.162857 0.7365191 -2.2489877 -2.4439769 7.467793 4.2827973 1.4693269 -1.5426297 6.53765 6.1882067 7.6110897 1.7172042 5.126529 -0.19575542 3.2328064 -5.5035458 5.467857 -0.08254684 3.8920085 4.651422	Gadoleic acid is an icosenoic acid having a cis- double bond at position 9. It has a role as an algal metabolite. It is a conjugate acid of a gadoleate.
9869475	2.2024875 8.930309 -2.764276 -4.313982 -1.1748511 -7.4769807 -14.476655 1.9214923 -3.5642147 5.6449046 10.279858 -11.598927 -1.8441515 14.013283 3.4099088 -1.7290778 8.770316 1.4242147 -13.14519 8.663583 -4.6336894 -0.17737536 -6.943661 -7.2384534 -4.6923046 -0.8370028 -1.793477 13.613307 -3.2342525 -4.6742067 3.030079 1.3631145 3.1210885 8.418648 5.878858 0.7540094 1.5310448 4.4818454 1.2526289 -3.873568 -4.1343327 4.784507 2.6693356 -3.0534558 0.48627573 -5.4156494 8.352138 -8.10322 0.8314935 3.642408 8.30471 -3.0773306 3.363224 1.7981275 -1.7600094 2.4092963 -3.5408564 -3.2410958 -8.165115 -2.5470476 0.93989295 -3.6961682 -2.7587085 8.705513 -2.7116654 -1.9287664 -0.67980534 2.4857378 1.1033432 4.6395373 -0.80756974 1.5072203 -3.4683743 -0.3244273 -1.7261568 -2.275076 -6.164593 15.073185 8.768799 11.285195 -4.544794 -7.5400753 0.5438385 6.358126 1.7335721 -5.631828 0.32955226 -2.7340906 15.659626 -7.3540115 -4.2249856 -7.1558566 -1.5259566 2.209887 -1.4887829 5.922657 -2.9876816 -1.635163 -3.4255428 0.774222 -2.2528756 -10.718405 -10.11067 -2.4745448 5.3671603 3.0172048 -0.009534631 -9.759172 -1.4106779 5.052766 -3.7143009 -2.4114487 -4.0595384 -1.3380325 15.781464 -8.461655 1.9394646 2.6424556 6.7103972 7.8821588 3.2891083 -1.4666348 -7.829005 0.056446165 10.884888 -10.850477 14.442499 6.5849 -2.8966727 6.5701356 5.2835937 2.2803917 -14.790317 8.266323 14.829593 3.6309166 1.4488103 -1.1252053 4.273035 9.77607 -3.7978418 -3.626482 -0.25492844 6.9666643 9.1675825 -4.6329865 -5.6919775 8.547874 -8.236206 3.2072213 7.8372097 -0.66034245 -13.003253 0.9562436 -2.5468907 1.6554852 7.4446425 2.1765478 5.0473604 -9.613297 -7.5809336 -2.9645135 -11.2157955 -5.219675 3.264007 -10.487782 16.229763 8.153908 -3.5687726 -4.446323 -2.528269 -3.3721914 10.019364 -2.1205256 3.8015137 -2.1197333 1.2608833 6.0330606 -5.839893 1.7458341 6.5011716 -0.3226365 -5.172844 -2.569784 8.229375 -2.9579153 -3.7662365 3.4333482 -0.70402867 3.3082697 11.074869 -3.338118 2.5023165 -2.43305 -7.0943284 0.06393677 1.7220306 -4.6773725 0.345414 0.24972045 7.3774214 -6.6659265 3.2584763 5.967463 3.1725593 4.6438627 2.0631511 -1.253787 6.360881 8.383513 -0.57472193 5.2066684 1.3444711 3.7263374 7.5415497 4.471125 1.3095765 1.303196 -4.9576964 -0.8405445 8.073153 -16.045105 -6.9347134 -5.72529 -8.929111 -4.131564 5.873395 -7.329187 -0.051224817 -1.6796529 -1.140676 6.272096 1.7323968 -2.4687862 -0.9741198 4.6493526 -0.23307553 2.5649197 3.0566418 -2.7373803 0.8775023 -10.526703 -8.186211 0.3218308 -3.893782 -3.116873 4.3072057 2.6552143 -5.4554358 0.6355331 6.326393 5.9948015 9.011753 -0.27945304 -5.2285805 4.616687 3.4454901 -9.960552 1.3277719 -8.961194 -5.000044 -3.0072453 -7.712793 7.016513 -8.942957 -1.214103 -7.1574893 0.7707889 2.5668998 8.505623 0.36491114 -2.7469409 1.7408383 8.533917 16.361206 -8.20949 2.8586974 -0.9232201 -4.405034 -4.029656 -11.174258 -8.080049 -6.579549 5.8874397 3.645697 -7.1642165 3.2767375 -2.6008754 4.8327413 -3.59304 1.5956881 -0.58127975 12.65809 -4.47404 1.6638213 -9.174096 -0.23937003 -1.4346906 -1.6679219 7.1974196	Cyclazosin hydrochloride is a hydrochloride composed of equimolar amounts of cyclazosin and hydrogen chloride. It has a role as an alpha1B-adrenoceptor antagonist. It contains a cyclazosin.
86289886	0.59077007 5.5111227 -1.2629616 -5.544763 -0.48660672 -11.473769 -3.0250833 4.9124866 -0.08770943 3.2753792 3.8487978 -7.210637 -1.0136828 5.6534677 2.0970304 -1.6011391 3.6078904 -0.3295068 -15.884776 6.0842094 -6.6376057 -8.995527 -3.0807576 -9.345774 -3.7275732 1.6935793 0.14658386 10.931144 -2.8506093 -6.3384237 0.75523406 -3.4943726 1.5474505 7.246081 8.568186 3.9467561 -1.9527599 9.161158 -1.5986291 2.9542856 -5.9969516 1.6533839 0.88763964 -3.942665 -5.8275313 -3.555884 2.489852 1.1019021 -0.15711358 10.293865 8.025186 -1.1587242 5.544697 3.2031984 5.5612307 -2.196321 -2.5561976 -0.48762172 -2.632751 -0.50909287 -0.6783447 -6.3700213 0.9483774 9.001632 -2.567928 1.041368 2.2771838 1.4185072 2.3174813 -2.0096447 0.12191719 4.045339 -7.0511804 5.1438656 -2.1283045 -3.5803514 -10.391043 8.892118 3.637132 7.0471106 -6.9506464 -5.182365 -0.53531003 3.7283986 1.9150869 -4.9808393 2.4876273 0.6369537 11.247727 -4.6501083 -1.593083 -1.0344107 1.3940198 2.5378695 -0.55814856 -0.47267014 2.5739157 -1.0187273 -1.7577142 -1.0327318 3.2293189 -2.4065297 -8.139616 -3.567467 2.1753461 4.126417 -2.697867 -5.085471 0.16266194 6.0878468 -5.5431285 -0.5111166 -3.7059639 -0.92798114 7.565975 -4.8925695 2.143235 4.1761975 4.909794 7.243913 5.6733 1.450753 -7.6314783 -2.6595876 5.7666135 -14.257973 10.960575 9.074393 -4.8861237 3.9585607 6.809076 -0.50062495 -10.8851185 7.090918 10.980581 2.432295 0.860636 -0.36345202 10.869131 6.8560047 -5.016061 -0.056013156 -1.1120974 4.69724 13.954003 -10.894788 -5.150117 9.741005 -9.851644 2.604422 7.2187743 -0.8105579 -11.758457 3.4680078 -2.2090337 3.2803144 10.037372 7.310752 11.16257 -6.0865283 -11.86737 0.023674816 -5.382901 -4.6202855 3.748125 -2.780044 16.132362 9.327887 -8.139309 -0.111061186 3.8730268 6.8157206 3.545559 1.4394102 -0.93344367 -2.7851584 11.011352 6.69836 -8.144268 -5.2848372 3.118804 -0.612396 -8.959924 0.9518167 5.496458 1.3111838 -4.9334726 -1.2354293 1.8551362 4.784828 7.817806 5.831322 0.17094071 -1.016401 -2.6484656 0.9589343 4.473746 3.0643952 2.5568461 1.4684615 -3.5535512 -3.956601 4.33233 8.390256 2.8867245 -1.6514865 1.6665833 -0.4148766 3.6440485 4.5885525 0.10995361 0.5242362 -1.8149219 -5.101182 0.9348769 3.161506 -3.6812825 -0.53437686 4.636131 -3.774666 -0.6355464 -1.5011106 -6.6703973 4.063041 -11.047995 -1.2808733 -3.575969 2.465972 -0.9539198 2.785919 3.5507588 5.612136 -1.4061513 -2.707303 -1.4507129 1.6104864 6.9535923 0.823904 -5.0971947 -3.015881 -2.0327685 -1.8005435 -1.1316371 0.30471975 2.9987717 -1.418395 2.1122305 -2.328419 -5.217482 0.24937224 6.1946054 3.6381884 -1.8706999 1.4727534 -0.31598085 1.8832164 4.480097 -8.076891 -2.6854496 -1.7009469 -2.831926 -4.3543477 -3.0283332 -0.50487715 -0.9999755 -1.1380712 1.3693137 -1.6176677 5.5495915 -0.29512382 -1.0464797 -2.622647 2.5435503 4.761497 9.786644 3.6529038 -0.45442685 -1.8498133 1.6468644 -0.3221694 -6.7029243 -5.336006 -0.90328777 3.393577 5.1816425 -4.162005 -0.20403351 -3.2775266 7.774768 1.4273634 5.304731 -1.5107285 11.56544 -3.367697 0.68457305 -11.60421 1.9923031 -2.6225188 4.3548026 6.153256	Hbas#10 is a 4-O-(p-hydroxybenzoyl)ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(p-hydroxybenzoyl)ascaroside, an (omega-1)-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from an ascr#10 and an (8R)-8-hydroxynonanoic acid.
14759	0.2843123 1.6644919 -0.30178624 -2.8920524 0.893334 -1.8105692 -3.2113512 2.7727065 -2.4554436 1.8507016 3.694361 -5.2306595 2.2604883 4.648427 2.1584473 -1.5563804 1.7138183 1.0560249 -5.734708 0.9356081 -2.615487 -2.7545161 1.1071827 -5.265754 0.83491015 0.9837631 0.06687896 5.0106325 -2.9743524 -2.5220714 0.1871166 -1.1914848 1.1375966 2.9072123 0.8490759 2.9034352 -0.083886504 3.3830068 -0.82608753 0.78372526 -1.3527102 -1.2166395 1.6213156 -3.6527805 -2.0921884 -0.8973189 3.4660096 -1.010418 0.9412241 4.0044203 3.193904 0.3334681 2.050523 2.5187542 -0.61313474 -1.091499 -1.4790204 -3.0174944 -1.493827 -0.7820121 -1.550813 -2.9275823 -0.038961932 3.167503 1.3360665 0.14770883 -0.94411236 0.010035336 -0.19035402 1.2402422 0.87616396 -0.56640095 -1.5305502 0.5113194 -0.9352105 -0.9912869 -1.901849 4.0951433 3.9198966 2.9458365 0.3502899 -1.0478058 0.86044526 0.7929767 -0.23927057 -0.16140327 1.1685703 -0.90059644 5.668477 -2.3684254 -0.17641237 -0.09952104 1.0868547 -0.56564844 1.3087289 1.1009237 1.1350238 1.2061424 -1.4705352 1.418422 0.14383803 -2.0382383 -3.6345897 -0.3682298 0.18357033 1.8260422 0.87930655 -2.15782 1.5455971 1.1196868 -2.0631235 -0.1920225 -3.0112474 -1.8466612 2.423472 -1.8948569 2.4441953 0.5833452 1.2333454 4.459524 3.0267668 0.6948603 -2.7594035 -1.2113636 3.428984 -5.1881046 2.720807 3.0915952 0.35857838 2.30473 4.54732 -0.5188542 -4.4780865 0.5545984 4.4227905 1.7689915 -0.12039298 -0.19889924 4.389182 3.5090342 -3.3047502 0.1313162 -1.5641797 1.4895045 5.407701 -6.298686 -1.6686999 1.7950202 -4.7960916 1.8072509 3.3712862 -2.0301528 -7.4096127 1.6740034 -2.3513706 0.7367551 2.7413857 2.6278346 2.571109 -3.5551863 -2.6119075 0.21988833 -2.1816156 -3.3134906 4.5185223 -0.5534345 4.2517915 3.887021 -1.6877735 0.2781853 0.98305815 2.7842143 2.082518 0.33751166 0.048097745 -1.2486458 4.304194 1.7804992 -3.9463198 -1.9533263 3.6052804 0.17065121 -3.6126492 -1.0010707 3.249393 0.1284837 -3.119604 1.5072348 0.14705841 2.3900757 2.535842 2.455653 -1.2266552 -0.39159316 -2.3407617 -0.7622779 0.20290232 0.2543561 0.53107274 -0.23749945 -0.42681867 -4.2061243 1.2601081 1.4728744 -1.1690576 -0.91066706 -0.18452016 -1.2029743 2.822071 1.6441666 -1.7390714 3.0775125 1.846134 -1.3798311 1.1010807 -0.00833264 -2.2296348 1.4928184 1.6241757 -2.9543662 -0.020263558 -2.0692801 -4.265912 0.7816827 -6.438302 0.34195283 1.9995618 -1.496338 -0.300926 -1.7378235 1.9382279 4.313991 0.095545776 -2.9028125 -0.9063088 0.54993176 1.208417 0.51608497 0.3548138 -0.093824215 0.14755641 -2.2989123 -0.50225747 -0.1835917 0.714126 -0.499224 2.4672298 -0.24679205 -1.9880109 2.289305 1.0038185 2.644988 1.1018772 0.0070370585 -1.3270248 -1.2407699 2.0980353 -2.8092957 -1.3662262 -4.1110916 0.5055419 -2.357099 -3.256612 0.98043674 -1.8981913 0.48977798 -0.048876442 -1.2466731 1.4182796 2.167526 0.48570248 -2.020856 0.3971872 4.0137925 3.2902615 -0.9093178 1.0662913 2.3512447 2.4582045 -0.90761596 -4.1384635 -3.3734856 -2.9170582 2.410378 3.7727506 -1.2162808 2.520764 -0.642826 3.8872783 1.3697515 2.1086612 1.6703774 3.896919 -1.4627602 1.0680532 -3.5477638 1.8265891 0.017868698 0.8874632 2.957876	Amylmetacresol is a phenol having the structure of m-cresol substituted at the 6-position with an amyl group. It has a role as an antiseptic drug. It derives from a m-cresol.
6857549	0.015935943 1.2503312 2.326312 -2.7037184 -1.3774321 -3.9031923 -0.3264358 0.91483796 -0.71467644 1.2474356 3.045553 -2.331079 -0.9153079 -1.3537465 -1.4897625 -1.005308 -2.217499 -0.031504214 -2.089369 0.7450416 -3.6283216 -2.6992779 -2.7206705 -2.4967027 -0.16030492 1.3427312 1.1071957 0.30086207 0.0612036 -1.9835001 -0.18008222 -3.5163639 -0.5672582 1.20557 2.1564264 0.99230486 -0.626923 1.764464 0.84875196 2.6555037 -1.5584372 -2.6975067 -0.27830735 -0.13196531 -1.2041761 1.3308717 0.3178214 1.3060539 -1.729591 2.5216367 3.3882256 -0.022704303 1.5052086 1.0663258 1.2735913 -0.4013544 1.5319128 -0.05620797 -1.357669 0.0035031438 0.2698677 -0.87324476 1.1379465 1.1207116 -1.5752097 1.2090617 1.4169236 -0.32692647 0.5823933 -0.21106485 0.15764645 1.6551627 -1.1726532 -1.0701348 -2.1495633 -0.37408248 -1.6746695 0.1241627 -0.68180764 1.792737 -1.7030593 -2.0643609 -0.5070365 0.78333986 1.3766339 -1.4084566 1.276662 2.7275627 0.18390498 1.863663 -0.17400876 0.4465474 -1.0888374 0.23613878 -1.7813795 1.2777008 0.2834254 0.4041785 -1.4816096 -0.522669 1.2373257 0.21979599 -1.7980472 -1.5243198 -0.77781206 -1.0335 -0.19903107 -0.02704613 -0.022682104 0.44015634 -0.8755985 -1.6150477 -0.78881574 0.12135928 2.6571379 -0.81947887 0.34358162 0.14344265 2.0648968 0.8337471 2.2531059 -0.2066457 -2.687495 -0.96354544 -0.06792408 -1.6802526 2.3758593 3.2635448 0.005384192 -0.40079376 1.9370041 0.51377416 -2.0875912 1.1593195 1.7026496 0.91950536 0.782098 -0.7862493 4.317452 -0.42865458 -0.98811805 -0.24177629 1.6140461 3.0148585 3.6820076 -2.1485186 0.4423452 2.4668643 -0.65173244 0.9905834 0.28734824 1.4665533 -3.0980685 -0.91456854 0.9924976 0.30930752 2.8101163 1.2585987 1.7482885 0.13990778 -2.437849 0.7930402 -0.28506047 -2.2553368 0.7634849 -3.0685902 3.027512 0.31437394 -2.4111605 2.3368428 0.4194597 1.89382 0.6012796 -1.3133646 0.2887231 -0.6631924 3.3657978 2.0114262 -0.82334846 -3.5298817 1.8679336 0.30307084 -1.9523449 0.7188455 0.6226542 -0.9609636 -0.8991714 0.48429647 1.3200579 1.6275059 2.6327639 3.7550533 -0.222138 -0.5238074 -2.7912943 1.1339118 0.3263795 0.9863492 0.77046585 -0.04497043 -2.0197644 0.16991735 0.9138177 1.9902103 0.1113529 -0.42982402 0.9203792 0.14781189 0.72617203 1.9015555 -0.38577077 -0.4175274 -0.7931504 -0.07071398 0.4904076 0.4259557 -2.0210278 -0.40116328 1.455878 -0.06889087 0.4170383 1.5278091 -0.68903375 1.437632 -2.9724152 -0.8657751 -0.7870429 0.0954815 -1.9274266 1.746742 -0.44317147 1.9563355 -1.5318797 -0.5478831 1.7649087 -0.9423553 1.7352513 -0.08136532 -0.5660236 0.65417755 1.7364554 -0.06410713 -0.67122567 -1.0039647 1.6546468 -1.2898749 -1.4288005 1.4203506 -2.0511606 1.431968 2.1800501 1.3635092 -0.15714578 1.4638882 0.011734754 -0.6084104 1.3824868 -3.647349 1.3628943 0.0154025555 0.31135347 -1.4251441 1.4378384 -0.22315635 0.6465815 0.8388177 1.6048355 0.4503664 3.3930428 -0.7863173 -0.7714132 0.9561432 1.0043027 1.6566424 3.2515254 0.6074626 1.0361245 -0.6350444 -1.5465609 -1.0017321 -0.8794593 -0.31829852 -1.9823873 -0.78943956 2.883602 -0.7047922 -0.39217636 0.5421313 1.9352072 0.12990928 4.1378117 0.48072118 1.9736086 -2.1097965 -0.14601392 -2.6054313 -1.2175041 -0.34618527 2.8710723 1.030389	D-serine zwitterion is a serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of D-serine. It is an enantiomer of a L-serine zwitterion. It is a tautomer of a D-serine.
92044073	-2.5666027 9.963448 3.20894 -2.7551427 -1.1065614 -16.45336 0.10882254 1.94578 5.422845 3.6283967 4.717944 -6.750586 -5.693521 4.5672894 1.6788104 -0.5811746 2.5157945 -5.3896394 -19.76871 9.949345 -8.163217 -12.701441 -8.942797 -5.6561637 -7.4364767 2.581229 2.5875466 6.3882394 -0.55087805 -7.4523606 2.3151386 -3.2790575 0.50291765 7.3971944 12.432574 3.89737 -3.480386 8.993976 -0.83406967 0.23267597 -7.4397025 2.402648 -3.22184 -2.5070398 -5.6912923 0.7010981 1.1007241 5.2534423 -1.8174034 13.232088 8.54829 -0.86252266 6.9263306 3.1091135 11.084908 -1.2331477 0.2932264 7.300815 -4.318076 -4.9947805 2.7749894 -7.8142204 6.4381585 8.297024 -4.782047 0.86983514 5.555149 1.2681832 0.68359077 -2.747073 0.7460768 6.4529276 -10.116524 3.0896494 -2.0124989 -2.4135792 -12.106812 7.699754 0.4004455 3.300287 -7.553817 -6.089181 -3.6664636 2.6939225 3.655078 -4.49708 8.857294 4.2729864 10.969449 -2.0443275 -1.9865009 -2.4357738 1.2305634 2.8645372 -1.0849621 1.9061731 6.996733 1.6476438 -0.022573978 -1.0329075 9.319593 1.8068899 -10.52789 -4.10268 2.5328238 -1.7036778 -3.1978073 3.588228 1.8650253 5.45668 -6.7366843 -1.4755642 -1.9727995 -1.1045372 10.140424 -5.9841995 -4.9529405 4.123474 6.816054 6.4021087 7.353203 3.8916252 -12.741531 -1.2047184 5.3132668 -11.98659 13.25532 10.814077 -8.068971 6.949001 2.8807673 5.5591135 -11.147711 11.816423 16.428366 0.08475678 3.1434197 -2.0522156 17.193735 7.692672 -5.425601 -0.72487825 1.3630371 5.928013 18.054064 -11.45602 -4.120004 13.59881 -9.204196 2.3180034 6.5613923 2.6031766 -12.4646635 3.8557231 1.2984602 4.5588193 13.626203 10.315192 16.235918 -4.68304 -13.121697 0.09118451 -8.963926 -3.191171 4.5673285 -2.429909 20.211752 4.2324233 -7.94496 2.5742698 5.595452 10.486648 7.033838 -3.2977135 -4.2646894 -0.6675003 15.992879 12.048049 -3.1916125 -5.5256763 -6.3607807 -0.37859634 -8.3539715 2.5168643 4.3244057 -0.5434031 3.2791595 -3.973328 4.4543138 1.2545351 6.436345 7.174842 3.0160196 0.41729712 0.83791643 5.800684 3.666713 1.9106019 -0.595199 -0.25832787 -2.42382 -0.27056608 6.9641623 8.9051 5.7705126 -0.046277482 -1.7679489 0.27648246 1.6527065 5.526632 4.113303 -2.4750814 -4.4540787 -0.855746 -3.6262696 6.350502 -3.8296592 2.217478 8.545222 -3.799663 -3.1609652 0.37456018 -1.4129999 8.278603 -6.2776985 -5.806101 -7.148279 4.7901783 -1.416896 5.2438564 0.5242285 3.5235739 -1.6098044 1.00485 0.30434436 -2.495497 7.0578575 -0.4805265 -10.62671 -5.1109333 -0.8163547 -0.34467444 0.90281683 -4.3122835 10.052781 1.7606649 -2.555944 -5.056681 -1.6536456 0.7978517 4.7003 3.3308065 -1.9227941 4.4556084 3.0242598 2.6274686 1.2732564 -10.678638 -4.0600157 4.0310063 -1.9596448 -5.3844633 1.7947481 -1.276657 3.142899 -1.9824605 5.9348598 2.1562297 7.7239056 -5.7067657 1.6875058 0.916406 -0.4595055 -2.599456 13.302862 13.241977 -2.5725105 -8.601164 4.605265 4.2379837 0.45179546 -1.4076562 -0.014832736 1.3904866 10.334065 -6.65302 -3.050859 -1.125321 9.18281 2.1296299 6.1918535 -6.326876 13.372201 -6.59711 1.6916416 -12.426429 -5.452833 -0.28076887 7.5529695 5.1619267	4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-5-O-phosphono-D-ribitol is a disaccharide phosphate consisting of 2-O-(N-acetyl-beta-D-glucosaminyl)ribitol phosphorylated at O-1 of the ribitol residue; a ligand epitope of Staphylococcus aureus. It has a role as an epitope. It derives from a 4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-ribitol.
36681	-1.1842432 2.7068553 -1.0105553 -2.4726603 -1.3780603 -5.27938 0.55118155 2.0528088 -1.032593 0.6419668 0.9476174 -4.236654 -0.03672827 -0.30571595 -0.64854616 -1.0534816 0.92417896 -0.37876612 -5.8383775 3.5310955 -2.6565366 -3.9017284 -0.7457541 -4.874141 -1.5211657 0.39279354 1.0116178 3.925643 -2.4045153 -3.817518 -1.628891 -1.546428 1.294569 3.90236 1.2315184 4.1074076 -0.7969589 4.475767 0.06592616 4.289279 -3.244775 2.1848736 -0.2637325 -0.87594426 -4.6499333 0.60293907 0.58403105 0.48353556 -1.3878936 3.1755395 2.4699945 1.4713589 1.0213711 3.0351374 2.2122943 0.12735161 0.314936 0.43140388 -0.10332188 -1.9114792 0.11877078 -3.684304 2.5179632 4.162461 -3.353132 1.9691136 2.4543312 0.40851653 1.9186144 0.6310924 2.4669933 3.1159885 -2.7794595 0.68148273 -1.7832476 -1.4761198 -3.241309 1.8564641 0.36335188 2.6395683 -2.867067 -3.5830154 -1.141413 2.0473998 1.3722215 -3.2385976 -1.8277347 3.3676438 3.5322201 -0.007134795 -1.2546594 -0.28528178 0.7723392 3.2025514 -0.16529946 1.790199 0.76863253 -2.348226 -1.3363279 -1.01777 1.7236656 -0.5884795 -3.4722083 -4.0779557 -2.1338816 -0.6960939 -2.9181547 -0.12345899 -1.0521053 2.5053964 -1.4245437 -1.7536201 -3.4458122 -0.5703664 -0.057722732 -1.1588548 1.2544515 2.8296168 0.1219385 3.0840652 1.2233176 0.42764375 -3.1893418 -1.6920525 0.17635614 -2.73514 4.79657 4.7731237 -1.8467331 0.38917643 3.021001 0.9327098 -3.5955644 2.7846625 4.1808133 0.4624905 -0.5764736 0.95909506 8.821193 0.51591665 -1.6697096 0.39105624 -0.8993505 2.4461756 5.733929 -6.837808 -2.4325495 3.271552 -1.3044113 1.799104 1.2255676 -0.8077663 -4.062022 0.30492166 1.1214547 2.1106896 5.753457 3.4819613 4.902702 -0.83406746 -6.1770773 0.5500608 -1.4012934 -2.7359276 -0.783819 -3.8854861 7.6402583 2.1918447 -2.9354193 1.3896838 1.1246008 2.1579792 3.265451 0.7672295 -0.7102544 -0.33040893 6.9949336 3.724322 -2.997777 -3.5229187 2.3269026 -2.4572034 -4.8522935 1.2399446 3.5332184 2.500431 -2.5042472 0.3033338 1.5171733 1.6606102 5.3091874 3.8318186 2.2290566 -1.8125503 -1.1872562 0.5608381 3.2487574 1.8526927 0.6892769 -1.9806252 -5.097484 0.27038917 0.65592 3.4131432 -0.25600812 -0.38850802 1.9705573 0.7359859 2.3042276 2.8426573 0.68615997 0.36614913 0.06594693 -1.6925312 3.5399938 -0.90292907 -4.0990357 -2.0699813 4.511714 0.04993491 -1.1175712 3.161841 -3.596368 3.9399755 -5.1337795 0.87682873 -1.8192141 3.8048224 -2.7393246 1.3675171 1.452277 1.7615638 -2.9007096 -1.4562881 0.23399429 0.4243328 3.0721812 0.03598915 -3.8264031 -0.9580671 0.4630028 0.8338451 -1.0457181 0.749292 1.8685589 -3.5286434 -0.16749042 -0.52867657 -2.8889086 -1.0926803 4.312002 0.86637086 -2.0867047 0.56794363 -1.1759753 -0.8710386 3.0102758 -2.0751755 0.01590854 -0.38368592 0.7813224 -4.0682383 0.4640126 -0.68296474 0.07052085 0.8142762 2.0243025 -1.1601864 1.07286 -2.7730274 -1.2143649 1.0476109 3.0159056 3.050755 4.5271854 2.2831752 -2.4727864 -2.8108332 -1.9727175 -0.7022338 -3.0744748 0.0020382442 1.5149623 -0.44954604 2.3864112 -1.1945887 1.2745128 -0.6301767 2.3706696 -0.6690906 5.452199 -2.4983745 3.7335734 -3.1452253 -0.47274238 -4.184775 -0.57914466 -0.65051717 4.5041513 3.0106137	(carboxymethoxy)succinic acid is the carboxymethoxy derivative of succinic acid. It derives from a succinic acid. It is a conjugate acid of a 2-(carboxylatomethoxy)succinate(3-).
484757	-3.9721084 5.8580527 -3.1488862 -3.9828792 3.2208962 -14.191072 -7.493676 3.299761 -5.276333 4.381158 9.560667 -12.048446 2.6458871 16.21718 11.848314 3.0416543 7.66918 1.4009387 -16.912474 7.706914 -5.2051167 -8.897877 2.0888243 -12.983635 4.3265357 2.1794958 -0.09318142 13.15114 -2.822967 -1.7893004 -0.26985347 -3.6733522 6.451129 6.718396 -0.23668383 2.243064 2.145911 3.3717074 -0.8064388 -3.6117373 -5.9949336 3.18861 1.8742212 -8.88814 2.7183046 -7.332354 11.980908 -5.954824 2.111899 12.183678 9.609534 -0.10199696 5.1904917 3.2180939 -1.7831681 3.9570405 -12.812241 -5.5259833 -4.740666 -1.5569937 -7.0256033 -2.44627 -4.549212 2.9678981 0.3133002 -4.273805 1.3248439 3.4851794 -4.1360044 5.849104 4.0702806 3.136959 0.063360035 2.8947868 -2.5955715 -8.797964 -12.645988 15.482149 12.928171 8.445688 4.45233 -5.708088 -0.2114889 -1.8422506 0.0023304746 -4.023792 1.459641 -6.2396407 15.387397 -5.6912084 -0.2504288 -11.893142 -2.3749843 0.63640326 0.7463938 1.1052921 2.4639773 2.411314 -10.209073 -2.032227 2.188045 -11.966187 -13.916203 -2.1754045 12.659331 2.3222985 -3.298566 -6.769913 3.7430005 -1.9098523 -7.075045 -4.826294 -2.24064 -3.1407356 12.879872 -9.968386 4.9450884 -2.793991 3.1350696 10.02158 4.16447 0.7806576 -8.360458 -4.323962 14.659673 -11.668058 7.037942 10.631561 -6.0682917 3.0880144 3.6335099 2.380184 -11.876749 -2.5703936 15.322154 9.949796 -2.7671182 -6.0489974 4.721627 9.597464 -5.2412252 -1.7190753 -1.3382585 7.062401 17.656723 -9.9076805 -1.2188259 0.6274737 -13.10403 4.3612623 15.369094 -6.2913876 -22.760126 4.215034 -5.7096124 4.180008 11.080605 0.519771 -2.1228397 -14.480821 -5.168156 0.2870782 -1.0530019 -4.355588 9.062236 -3.5257816 19.103594 6.684087 -4.9797893 -10.658588 -3.7050428 1.3305985 12.10523 -2.464153 3.3810718 -4.670763 4.876371 1.6374443 -6.8408737 7.9150105 8.234333 -1.8281865 -15.973105 -6.522025 6.8888116 -4.116328 -8.870885 0.5055852 -1.5759542 3.8509016 8.720052 -2.1501176 0.5722074 0.6152706 -12.391823 -1.0647722 7.6287313 -4.021028 -2.4116766 -1.1205231 6.415187 -16.738056 4.375525 4.6995287 1.304402 -3.1162424 -2.9903655 -3.6218324 9.34137 5.0201035 -0.64860344 11.065356 0.78882265 -2.8840904 5.305559 4.144164 -2.2108164 5.0200124 -0.83346295 -8.223029 4.582245 -16.212687 -8.065734 -3.1987443 -10.742992 -3.861023 7.6115327 -4.26906 0.03990993 -6.5162654 9.354186 15.189552 5.2711673 -2.5409808 -7.2956543 1.1411846 -5.469082 2.613758 0.23613684 -6.4630556 -0.5078385 -9.105506 -7.414134 1.2035636 1.8134375 -4.2286053 2.8989458 -1.6429269 -2.728576 1.7365252 3.0890403 14.0171175 1.044847 4.078283 -5.1285563 0.11077963 5.7678957 -10.940741 -1.3364859 -6.948875 -2.472662 -7.8163204 -8.287621 3.9880846 -15.208898 -1.7272366 -0.660782 2.218261 1.0254169 8.6822 3.6507034 -5.134838 -1.1713436 17.1335 15.076482 -5.5582905 6.4703674 9.103107 2.9261072 -1.297243 -14.955669 -12.803585 -7.326321 10.127662 8.372071 -9.726329 5.150256 -2.1452725 12.035333 2.2645817 -0.44347823 -0.10558215 11.815966 -0.6498598 3.0354993 -8.676293 7.6980643 -7.0151143 4.1536202 6.7577343	Pallidol is a tetracyclic stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has a role as an antioxidant, an antifungal agent and a plant metabolite. It is a polyphenol, a stilbenoid and a carbopolycyclic compound. It derives from a resveratrol.
49852443	-3.404721 1.9152484 1.3974006 -20.941244 -0.8095828 -16.54459 -1.390756 9.0444975 -6.147223 -0.4880923 12.781097 -16.122583 0.09563324 11.613796 8.355442 -6.341808 4.839673 0.051460795 -21.75042 14.661249 -14.837087 -17.846054 -9.478334 -12.558938 4.6949315 4.104904 3.7336009 8.796196 -3.9772599 -5.5742655 3.27317 -6.5774503 6.2625203 2.8138905 -0.63598704 8.668267 1.5455499 4.577162 2.9008474 8.2495985 -8.069803 -7.334181 -6.693028 -9.497406 3.3194666 2.4818406 12.867699 -5.8302736 -5.924614 16.180521 14.403896 6.657039 2.5584564 15.462788 2.7779117 5.553273 0.5615049 0.5555551 -5.2538366 -3.2079327 -2.8647087 -7.5826135 2.9761057 1.5474925 -7.0005684 9.127301 7.365813 0.9191182 -5.2729425 12.366777 6.874306 -2.196504 -11.814538 -3.9671633 -13.934774 -6.5532317 -5.268276 4.210713 13.906639 13.709198 -11.259248 -4.9359555 -4.5635138 -0.8017422 11.005588 -3.3241658 3.8825214 5.17609 13.868928 2.6512215 -3.7225447 -4.268242 -6.8015532 3.8017535 0.585591 7.1651063 5.2584443 3.91698 -13.797885 7.0245275 12.112008 -6.7295237 -15.20104 -9.427341 2.1123607 -6.0663905 -1.183004 0.61632967 2.166134 1.0193824 -8.169698 -6.2352877 -8.026477 6.233875 6.6959295 -5.874709 7.3573284 4.1143084 5.034427 12.793972 8.276382 -5.1630325 -12.420877 -0.2743446 12.215278 -9.84461 10.765481 13.306795 -6.591075 -1.5844486 17.456766 3.1160634 -20.423117 11.520418 20.55057 8.811157 -5.335803 -11.855085 18.928675 4.954956 -6.8363843 -4.452586 -2.1842148 8.2772 21.39545 -24.402288 -0.22761649 6.0279245 -11.811913 1.8896459 11.338862 -5.1701097 -21.6428 3.8113492 -6.5145235 2.7138112 19.878016 4.2179265 -4.2908454 -6.7664847 -7.628911 2.0570686 -6.816958 -10.715051 14.148164 -16.19296 25.075474 6.4771066 -1.3912122 -4.412253 -2.5687268 6.173315 13.822973 -7.771702 0.30458444 -4.722719 20.020452 5.8690534 -18.734713 -7.5079 13.522235 -3.8860517 -11.98627 0.11191988 10.4359865 -1.8487892 -8.467321 14.520098 2.9863048 5.368083 11.690186 3.8362253 2.427948 -4.6701965 -14.252656 -3.9515672 -0.092879206 -0.9957147 0.35196495 -5.620883 -4.790846 -21.933088 6.0010943 4.265833 -6.648621 -6.513298 1.204517 3.4327478 6.3711343 6.677241 -1.0159428 12.836243 3.9832754 10.032544 8.127255 0.29273415 -14.361076 8.963531 1.917106 -0.207076 6.0433497 -1.528334 -13.528626 7.6668053 -15.353261 -2.245678 11.365168 -3.1762307 -0.86226666 -4.045818 4.6873627 15.830234 -4.790255 -6.7467723 1.0108297 1.5616612 -1.5558418 0.86222327 -0.9366591 3.274416 6.298031 -6.679152 -7.7396727 -3.6261404 12.704658 -3.774738 4.094724 -1.0778283 -9.686643 5.8702927 3.6502464 16.84121 8.036447 5.3152933 -16.425983 -4.3388267 11.029857 -14.890244 16.214117 -6.060032 -2.4758785 -14.056067 4.222592 1.5135882 -5.051788 2.9289167 9.98143 8.280628 10.518805 1.1836559 8.129289 -1.0578346 2.3778675 17.440477 20.921658 -9.607269 2.8271768 7.0072384 -2.7999008 0.32610023 -15.8351755 -7.234464 -15.735009 10.292809 19.058363 -6.7830596 8.641363 5.150045 10.807549 -1.7601652 13.969048 -5.2295556 11.065983 -8.932274 0.08688409 -10.887705 4.115498 1.7099578 12.251424 6.351836	3,5-diiodotyrosyl-3,5-diiodotyrosyl-3,5-diiodotyrosine is a tripeptide consisting of three tyrosine residues each of which is substituted at the 3- and 5-positions by iodine. It is a tripeptide and an organoiodine compound.
146026597	-2.1260383 3.8895185 -1.6496785 -3.2728574 0.19735722 -8.138157 -7.304813 3.157349 -1.5173199 1.7456698 7.074645 -8.476876 -0.08293012 10.666158 5.863299 -2.0603118 4.1064644 0.07519202 -10.730351 4.486473 -4.282039 -5.249589 -0.26596197 -6.0468683 0.8628718 -0.80460376 -1.6938561 7.13541 -3.105736 -3.6129694 -0.60340285 -0.058026984 4.3791285 2.8121521 0.7121149 4.326978 0.012844436 2.1692338 0.67373705 -0.8378496 -0.73702 2.222951 -0.3018565 -7.107664 3.3298676 -3.3748245 8.087244 -4.640584 0.32183695 4.964248 6.9085207 -0.75599873 3.3040268 4.3455358 -1.6537172 1.0732723 -5.4438105 -6.459607 -4.3782735 -0.22268637 -2.4276478 -1.6205515 -3.4652011 0.052289695 -0.6885527 0.69717765 1.3156452 1.9982542 -1.2017696 4.5510983 2.0380888 -0.50958496 -0.19072284 1.1731143 -2.9040346 -4.052447 -6.959873 9.8587475 7.786942 7.7544475 1.608202 -5.32354 0.5809045 -0.6060905 0.66565907 -0.61108506 -0.3503525 -2.1289399 9.257676 -4.270998 -2.2982538 -6.8561864 -0.83442706 -0.8240757 2.0257654 0.5900943 1.9584398 0.06319295 -4.545814 0.9065093 -2.9162498 -7.4542093 -6.7834873 -2.608029 5.7572255 1.6012887 0.7505289 -6.4237843 2.5420506 -0.28463584 -4.114692 -2.1382008 -3.3337426 -1.3886987 8.021673 -3.965551 2.0245283 -1.4346241 2.7964492 6.8841352 4.2849803 -0.9829935 -4.445501 -2.0669448 8.087123 -6.644738 4.8884287 5.932221 -2.952436 1.3145858 3.725049 1.5802311 -6.58041 1.29151 9.304744 5.6499243 -1.5911447 -4.9443116 2.0158265 7.627542 -2.772882 -1.7163585 -2.9423103 4.8448176 10.034465 -6.483899 -0.88074607 0.61453974 -5.5727634 0.6166341 9.506199 -3.5306356 -13.345976 2.0877843 -3.1026294 1.2915944 5.33329 0.45495617 0.36665806 -8.305972 -2.3948643 0.13482097 -1.9068986 -3.020676 10.058107 -3.468113 10.080117 4.2767406 -3.224084 -3.9522212 0.61416733 1.1010398 6.2726502 -2.8613994 1.7518799 -2.687996 4.3009048 0.8880511 -3.596635 2.4782119 5.2925334 -1.2625515 -8.558119 -3.7782474 2.6074095 -1.7131162 -6.189583 3.9567425 -1.0113757 0.5432913 5.095862 -2.5439496 0.67658156 0.8369596 -6.913959 -2.8526912 4.2130065 -2.1014977 -2.3590884 -1.7207972 0.85810745 -8.9671135 1.2257383 3.4563434 -0.017411936 1.1668907 -1.1945043 -1.7236106 5.647657 2.5600717 -2.6444745 6.6899743 1.1236457 0.25927156 5.0361753 1.3613344 -1.0745353 4.5761356 -1.4258739 -3.7238839 2.081879 -9.370363 -6.4995837 -3.2428215 -5.388111 -0.17005895 9.476936 -3.7827723 2.2833676 -5.7436895 2.5561671 9.6431465 3.2665184 -2.80455 -4.179724 -1.2435317 -3.4990487 0.97816014 1.8325279 -2.1709952 0.5970826 -6.4520354 -5.452774 0.49915206 0.9418755 -3.1177325 4.754938 0.32267052 -3.363885 1.4505137 0.81057817 4.8853974 4.4256945 -0.6381246 -4.284097 -0.7227393 2.9931521 -4.7950997 1.56152 -7.6452255 -0.95895386 -5.3411427 -4.9531794 6.0862346 -7.9142423 -0.29021594 -2.7099986 0.80086994 -0.5309917 5.2204432 3.482567 -2.4568002 0.47798038 9.881178 11.045746 -2.2316248 4.9613757 4.9387894 1.7997956 -0.64331967 -8.707474 -7.6583915 -5.554842 8.081862 4.905558 -5.1847105 3.518535 -0.31160387 7.4449425 1.855816 0.62019664 2.131709 7.776347 -2.547165 3.0352287 -4.7232614 2.0031695 -0.69636977 1.5139772 5.926902	Prunetin-5-olate is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of prunetin. It is the major microspecies at pH 7.3 It is a conjugate base of a prunetin.
441347	-0.93073094 4.036214 -2.1071992 -2.2857938 3.1794355 -2.8220687 -5.684905 1.2715532 -4.220287 2.9882762 6.698996 -7.4743795 0.90975523 3.1427543 2.93453 -2.794778 3.1089947 -1.184771 -11.133874 5.446293 -4.260427 -4.312957 -0.25852546 -7.483446 -0.90792775 3.6770735 -0.5386663 5.4285336 -0.8246564 -7.095189 0.98726475 -2.8253374 1.0119185 7.7868586 1.8349135 5.034084 -0.85886496 7.9035697 1.5524838 1.7794358 -3.7401216 -1.3582397 -3.1835651 -5.4146614 -0.8045436 -0.9928959 4.245569 -5.720184 -0.10215251 4.47163 5.244277 -1.0620058 4.3822627 4.696959 2.2180262 0.2574698 0.4524169 -2.7449346 -4.325808 -3.0159953 -1.0450727 -2.0799701 1.9087136 5.912537 0.06973978 -0.2462675 2.6737146 2.2317219 -2.2329583 3.91768 0.96938777 -0.30994204 -4.888304 1.1839992 -2.286811 -0.545483 -1.4692397 4.2009225 8.833039 6.1335087 -1.1401309 -3.2952924 -2.4565952 3.1080558 1.7604862 -2.2176852 -0.22208747 1.4737943 8.824495 -0.6654117 -1.4277139 0.21085612 -0.4363808 1.5747038 -0.15651228 2.4339797 1.520969 -0.58231294 0.80652106 2.3407023 1.7785885 -3.3650167 -5.128673 -0.4029676 -0.3037358 1.8748333 2.6986854 -2.6797192 0.6410273 4.2909737 -5.100355 -1.42275 -6.122821 -2.197457 5.4896283 -0.8584859 1.0621662 4.113428 -0.9486392 5.0222983 5.9000072 -3.1722262 -4.1550207 -0.7408168 4.6404877 -7.158206 7.661354 3.882012 -0.9374453 5.2540755 7.3562217 -2.3260596 -8.171964 6.9971995 7.020955 2.7982688 -0.019820422 -1.606137 6.329019 4.083259 -3.37593 -1.190243 -2.2925372 0.20840546 5.164022 -8.264606 -1.7732033 3.7433877 -5.6279974 1.9376434 4.7656384 -2.4502645 -7.44071 2.9964275 -2.5449498 0.28084242 7.523558 0.72145104 2.6791987 -4.7036633 -4.1619706 -1.8759644 -6.1977286 -2.095883 7.9387136 -3.8675551 8.623928 7.2601295 -4.924796 -0.51649743 0.6908639 1.5897444 5.787281 0.66744477 2.6930933 -2.9683328 6.7912974 3.9588068 -7.2773275 -3.6529171 4.425741 0.26243424 -4.6694 -2.516838 5.547366 0.7635304 -5.5454974 4.8577085 1.5085285 1.8974559 4.1872764 1.6038725 -0.96730584 1.586086 -3.1530476 -1.4861965 1.853385 -1.2855372 0.623349 -0.6424124 0.75519365 -6.475731 1.7067674 3.0567958 -0.43740407 -1.1585194 0.7567605 0.7387092 2.3165631 3.3619862 -4.60402 6.8835583 5.336646 -0.9522755 5.188782 1.3314854 -3.685976 2.6240244 -0.35725588 -1.3301908 1.6373236 -5.379422 -5.2860317 2.017662 -6.902205 -1.0284534 3.701443 -3.2085574 2.0763462 -3.6522763 2.8074331 7.375061 -2.14528 -3.3626857 1.1018405 4.7011633 0.7844192 -0.26961872 1.1243943 2.2263677 1.6229359 -1.5823493 -0.04588671 2.3188286 -1.2700557 -3.605737 5.484996 -0.43443486 -4.0272617 2.015222 3.8983233 2.118893 5.0861297 1.3109044 -4.294881 -1.7603877 3.4217746 -3.590246 1.9743077 -5.2116675 2.3456852 -3.0279338 -3.2499983 1.1673715 -0.024860956 0.76131713 1.2212152 1.1779493 3.6654224 3.5001519 1.5272167 -2.4844694 4.721529 5.186614 9.374538 -5.461145 0.48411417 2.5583224 1.5091527 -1.0351307 -7.257092 -4.8806243 -3.765526 4.7432346 5.993547 -0.23310038 5.8122883 -1.4261744 1.3859086 -2.7504883 4.215318 0.68869483 5.149419 -3.8220508 3.3378482 -6.61814 2.1515365 3.9132473 1.815089 3.5601861	Metoclopramide hydrochloride is a hydrate that is the monohydrate form of metoclopramide monohydrochloride. It has a role as a gastrointestinal drug, a dopaminergic antagonist and an antiemetic. It is a hydrate and a hydrochloride. It contains a metoclopramide(1+).
145659	-6.665422 1.957881 -0.607324 -0.7707119 -1.3061584 -8.256569 -9.383187 -2.2132392 0.08402814 0.8155393 12.420375 -12.190845 -0.5061984 20.032558 9.26809 -0.99704975 5.6138773 -0.050806973 -15.582917 10.111147 -1.9165776 -3.045665 2.7354972 -5.789931 -1.7224656 -1.3547933 -4.5248814 11.421448 -2.3782637 -2.185957 4.0923853 -1.8246578 6.151908 6.281937 1.5853081 6.026365 -0.61721396 2.5740752 3.000386 -3.4705188 0.6170285 5.526094 -4.636792 -9.646725 6.400488 -9.178075 9.644065 -9.122984 4.8930793 6.628792 8.008376 -4.76964 4.307299 5.567044 0.40731314 2.5318186 -4.9000063 -5.200671 -6.5813932 -3.2283516 -5.38789 -3.2993073 -6.057191 6.270536 1.2380891 -5.2117124 1.7776786 1.3044432 1.3774989 5.434306 2.9818928 -1.8304956 -0.997118 3.0039454 -2.879861 -2.7247293 -11.288848 15.266918 8.954293 10.540573 -1.9985474 -6.3732686 -0.16781366 0.2924336 3.1068032 -1.4230028 -4.5090666 -5.7527485 14.679716 -4.227359 -4.7868595 -6.4266434 2.8747761 -0.8444965 5.34211 2.505638 3.3737216 0.6777319 0.11234829 -0.75406694 -1.0127263 -10.19173 -7.2386646 -4.017506 2.9097552 5.34262 1.4087749 -11.305267 3.8137078 2.826721 -5.239617 -2.2069764 -6.9436107 -1.0423489 9.302411 -2.6542022 1.5340226 -0.3438746 2.82637 4.2686315 6.867225 0.6788847 -2.8849554 -0.94926107 9.368641 -11.200039 8.376406 5.13773 -8.760381 3.0513349 3.8500562 2.1937997 -10.484347 3.9453785 12.014622 6.316526 -1.1270968 -1.4904311 3.3821194 9.857335 -5.836283 -3.2252166 -5.0592575 4.0986567 12.008214 -8.56287 -1.4459329 0.33826834 -5.723002 2.0820727 8.922852 -2.8283277 -16.390514 4.5424743 -4.680228 5.52429 6.873789 0.06241055 3.6032078 -9.940051 -7.56323 0.73209494 -2.9781797 -2.9127324 15.15488 -5.0572524 11.019833 9.887334 -4.7334437 -2.8736844 4.706832 3.966154 5.707914 -2.3254492 4.026848 -2.2019749 6.084892 4.2748375 -5.8984776 0.7983102 5.1770954 -0.4256549 -7.295907 -4.6276402 5.1368713 -4.013111 -8.599829 5.5017996 1.5222733 2.1642714 1.829313 -3.6189022 2.218153 -0.96675074 -5.235802 -1.0428929 2.3163478 -4.9900336 -0.19238965 -1.5037941 3.261396 -5.3755016 2.607076 3.8720167 0.62071675 0.3694894 -3.4483416 -0.68251336 4.476899 3.9002814 -4.863694 5.7100115 0.50253004 -0.8440396 4.8272705 2.768492 -0.560861 8.932951 -0.51635146 -2.3557339 5.1836057 -10.540398 -6.560177 -1.5770082 -7.566042 -2.673632 11.131118 -3.5652912 1.8547288 -5.6569734 4.397042 13.159729 0.46831238 -5.2106743 -2.2668023 0.7265747 -2.4097652 0.8676636 -1.8412993 -1.5446892 0.1220724 -5.9637094 -4.256633 -2.1480312 1.6972528 -1.7423278 6.2854233 -1.1606408 -3.7829344 0.7295722 -2.4429371 5.107279 9.540876 -0.9746484 -4.336894 -1.2703564 1.2613866 -6.15396 2.0967834 -7.6880603 -2.4953825 -6.364228 -5.953035 6.644509 -6.800705 -0.034548342 -4.847245 1.1449839 -0.55527216 6.3487773 4.3951583 -6.500936 1.4992173 10.38707 12.669555 -3.140663 6.506865 6.0589395 5.006121 -1.7782114 -12.724512 -7.72736 -11.049888 9.911913 8.092596 -4.092724 6.8475494 0.38617367 7.588463 -0.45369238 0.86951214 1.6597581 10.451484 -5.4071054 4.297806 -3.412646 -2.2587662 -1.6817062 1.9246267 9.136662	Sinensetin is a pentamethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 3' and 4' respectively. It has a role as a plant metabolite. It derives from a flavone.
11949646	-0.21501859 8.0189085 0.26604027 -3.3818808 2.630805 -12.885315 -7.847622 2.3233478 1.2211298 2.9803457 5.6459727 -8.17773 -4.2048626 11.183145 4.546058 -0.42622083 5.787131 -2.873011 -17.781498 9.3962145 -8.593332 -7.3946214 -6.6699276 -9.1108885 -4.4095507 1.482829 -0.59467375 11.005194 -0.44349247 -3.5072265 2.2561193 -1.6455622 6.379781 7.134948 8.485536 3.1196625 0.36230847 6.344151 -0.11336508 -2.1119099 -9.548961 1.912175 3.4488094 -3.0587568 -1.9965436 -4.609069 7.7899814 -1.8710247 -1.5778114 12.249562 7.6394672 -1.526658 8.876293 1.7642365 5.225604 0.98420125 -5.5205736 0.52915955 -6.7617903 -0.8330047 0.8309327 -3.375636 -1.8510067 5.751715 -1.8961612 0.55569184 1.2031906 2.9241729 -0.59154844 -2.2237248 -0.72181714 4.2484436 -2.2116175 2.214921 -0.073039405 -4.0792475 -9.174871 13.500227 6.5453563 5.4505424 -1.1217538 -7.0385303 -0.1530759 0.014735021 0.9996744 -2.9355085 5.077618 -0.94137776 12.58166 -5.012806 -0.5969685 -6.7271113 -1.2475312 0.87340695 -0.9713075 -0.29635307 1.5429753 1.4519308 -5.9888067 -1.1782086 3.0717883 -5.1037526 -12.532437 -2.932105 10.241509 4.2272067 0.23425119 -3.309411 2.629733 3.9749694 -6.1113224 -0.67212844 0.010270387 -4.027757 13.074845 -9.25256 0.5430477 2.5199542 6.0707355 8.03772 6.029428 0.24125904 -10.23071 -2.8462012 9.722108 -15.205558 10.531878 8.489542 -5.812426 4.9186797 2.8658924 2.47705 -11.641735 9.102109 15.179528 5.963388 2.5178826 -4.5849876 7.861885 9.567425 -3.8986187 0.31063834 3.4037602 4.990737 15.127583 -8.397265 -5.064966 9.65061 -12.523474 2.3813376 11.329581 -2.118665 -11.830265 1.3512287 -1.571005 3.2048612 12.295995 4.0948606 8.274922 -8.266897 -9.56453 -1.5440038 -7.6172385 -4.017065 6.0167017 -3.557647 21.281181 6.39283 -6.0394926 -3.1783574 1.1206931 3.4768322 9.957257 -4.302756 1.425436 -2.8790426 6.701899 3.220941 -6.300624 1.7389362 0.39425313 2.1001396 -9.571229 -2.407671 5.060415 -0.8768481 -1.1002079 -3.6794696 -0.31891972 -0.9483766 10.553418 -0.099599145 0.589976 1.8825965 -4.8445106 1.9036224 2.7193406 -0.35930198 -0.23811269 0.14254889 3.2396286 -7.646462 4.721698 7.670484 4.919942 1.7577703 -2.8538804 -1.5193484 4.044252 5.9049463 -2.151198 3.5621011 -1.6388209 -2.072822 1.5435333 5.2347374 -2.1330116 0.37743893 -0.32670426 -6.110462 4.2001295 -10.986341 -7.2033243 1.2636969 -5.517733 -5.1485825 1.7116096 -3.5408463 2.9559915 -1.8452631 2.3733017 6.7771826 4.8016353 0.76806545 -3.9875731 0.8629304 3.3829763 2.0561762 -5.1581993 -0.9454033 -1.3867589 -8.824931 -3.9369402 1.5499676 2.2947853 -0.637377 4.5894065 -1.7329769 -6.36467 0.11456494 3.2611928 7.0749545 1.9643809 0.71367764 -1.306986 3.5268404 4.742247 -11.466271 -3.4271169 -4.75162 -5.577313 -4.280394 -2.806987 4.117035 -7.7205477 -4.425743 -0.33904907 1.5906527 4.6590853 5.2017736 1.4065782 -2.0335155 0.30626783 6.638778 18.436098 1.6885142 2.588382 1.1058615 1.4003613 2.337177 -8.063528 -10.117745 -4.933228 6.6621714 6.9097733 -7.66453 -0.5981613 -4.965269 10.6962595 0.97873545 1.9450641 -0.5075515 14.928906 -3.437379 5.635066 -10.583979 0.862758 -1.2780612 2.0598502 6.439272	Empagliflozin is a C-glycosyl compound consisting of a beta-glucosyl residue having a (4-chloro-3-{4-[(3S)-tetrahydrofuran-3-yloxy]benzyl}phenyl group at the anomeric centre. A sodium-glucose co-transporter 2 inhibitor used as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. It has a role as a sodium-glucose transport protein subtype 2 inhibitor and a hypoglycemic agent. It is a C-glycosyl compound, an aromatic ether, a tetrahydrofuryl ether and a member of monochlorobenzenes.
5460151	0.4306196 2.2915137 0.13394214 -2.020509 -0.8702135 -2.9963148 -2.7316818 1.9226606 -1.1185193 1.6422017 1.8593799 -0.94515 -0.40648776 0.27348515 0.81978416 -2.3323648 0.8381815 -0.5015818 -2.999512 1.6346273 -2.12429 -2.5434332 -1.835274 -2.158317 -0.28625867 -0.5991251 0.08707262 1.7988794 -0.92320716 -2.9828458 -1.1740843 -1.4773297 0.62314427 1.3096561 0.99286056 1.6920241 0.9509258 1.6591852 0.009574883 1.6334342 -1.5893103 1.5114077 1.5611638 -0.94826293 0.13223635 -0.8857937 2.2013435 -1.728551 -1.7033348 0.86336935 4.2799344 0.13410431 2.0111089 1.7494045 0.3752702 0.038350306 -0.98091704 -2.5962648 -2.0674865 0.79167575 0.758121 -1.0327973 -0.67137724 0.4779275 -0.69272417 2.0135634 0.8810876 0.16621956 0.40664792 0.93889046 0.18801643 0.9624568 -1.0711867 -0.32956183 -2.3973885 -1.0062441 -2.01409 1.4400501 0.5852739 2.1341045 -0.297141 -2.3437393 0.66907334 -0.38059694 0.12355858 -0.7547262 -0.194484 0.7579231 1.5339298 0.33912387 -1.3379343 -1.382454 -0.5264969 1.3225985 -0.5583842 0.2551241 0.36946666 0.1205778 -1.7559488 -0.6864696 -0.82540965 -2.3616009 -1.6594412 -1.6561928 0.77309835 0.110676944 0.03578148 -2.7855904 0.77400064 -0.768829 -0.36144596 -1.0891865 -2.077542 -0.38849133 2.7259834 -1.2550417 1.0093198 -0.3503191 0.9581106 1.7187676 1.4193496 -1.5691209 -1.3669182 -1.1964016 2.168196 -2.598908 2.0636373 1.7227893 0.5652628 0.40829852 1.9441729 0.9051714 -2.2480943 2.455071 2.3602374 1.3834541 -0.18796459 -1.9967343 1.0987334 1.8255963 -0.124930955 -0.7975496 -0.6339965 1.9472061 3.8915854 -2.2531896 0.6791091 1.1810429 -1.4466116 -0.32656187 2.2710836 -1.0451965 -3.1709015 -0.36987275 0.46711177 -0.461814 1.6004027 -0.44752717 0.39239675 -2.2142305 -1.8009641 0.13821574 -0.5467801 -1.3729571 1.9217097 -2.1120577 4.1834397 1.5998389 -2.5649245 -0.7114227 -0.16394506 -0.6168251 2.526586 0.22897895 0.6428823 -1.3994108 1.6855081 1.6102469 -0.75478846 -0.64517134 2.7758038 0.070907645 -2.7976534 -0.16076745 -0.38651294 -0.37386534 -2.4910576 1.3447866 -0.39283827 0.6080209 2.8236258 -0.81519645 0.10659665 0.5744143 -2.5208964 -1.1615946 2.4143543 0.3546137 -0.90382737 -0.8693248 -2.0787532 -2.8558555 0.13303411 3.4232068 -0.43878606 -0.35286248 1.4705906 0.13091232 2.2661133 2.2729268 -0.7634341 1.0361143 0.241328 -0.23809811 2.198527 0.087521724 -1.9095545 0.0049351715 -0.12400366 -0.7465774 0.8125428 -2.2603817 -2.4506638 -0.9529624 -2.665988 -0.07766195 3.0684159 -0.40432075 -0.570625 -1.2340121 0.5113278 2.8520377 0.53936 -0.3123914 -0.74170053 -0.44723248 -0.99520165 -0.28183487 0.579955 -0.78335726 1.1902226 -1.483741 -2.227754 0.16454001 0.23379101 -1.6986532 1.5183929 1.3113353 -1.970862 0.33439353 1.8112663 1.7991202 0.7570202 -0.98467326 -1.445675 0.6934241 1.3550419 -1.7017431 0.29436702 -2.5299902 -0.16655524 -0.92685187 -0.7298496 1.2796276 -2.399379 -0.37287703 -2.4781554 0.8383206 0.46857032 1.7891263 0.52342975 -0.25341094 2.1419835 3.2123442 3.5874612 -1.4453045 1.9979275 1.2388309 -0.8438021 0.32516167 -2.898122 -1.569527 -1.3601946 1.8765309 1.4909124 -1.3645409 1.5484471 -0.5984664 1.7633927 0.006225452 2.3894918 1.3970504 2.520648 -0.6365717 0.75207174 -2.313116 0.14590287 -0.16200173 0.25179413 2.531509	2-furoate is a furancarboxylate that is the conjugate base of 2-furoic acid. It has a role as a Saccharomyces cerevisiae metabolite, a human xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a conjugate base of a 2-furoic acid.
195863	-2.000051 7.3932886 2.3301432 0.45437944 0.44801474 -17.21756 1.2440927 -1.7148613 9.700608 3.1626925 -2.1371224 -5.4767823 -9.374147 7.345399 3.5444853 -0.51475745 4.704677 -7.050417 -21.018946 9.387101 -4.6877046 -12.580375 -7.7306457 -3.4579365 -8.146345 3.852958 1.361267 3.8760989 2.2091231 -4.1744995 1.303377 -0.5699094 3.557317 8.156725 15.463905 -0.950206 -4.790252 7.273508 1.6720026 0.72945905 -10.526041 1.8704095 -1.8825703 1.3608398 -3.2416563 0.98585105 -1.2080365 5.9938455 -1.7400215 17.642921 5.159333 -2.0293307 7.578758 -0.48627543 12.194795 1.3176161 -3.8683312 8.193445 -2.9532833 -2.1033187 3.6828277 -6.410005 1.2769088 4.410108 -5.5596213 -0.5828401 2.5255024 5.080735 -3.0328186 -7.0170164 1.0080119 5.0958805 -7.646687 2.7070181 0.98843676 -5.715896 -12.365937 9.935061 -0.69436795 1.8428439 -6.466928 -7.1361794 -4.5116816 2.8480504 3.6575236 -1.4620328 7.8301806 1.4762396 5.8732276 -3.0756993 -0.46034235 -2.1501722 -1.2191359 2.1028295 -0.71538806 -3.510511 6.8378105 3.2737675 -0.28440493 -3.0741596 8.317503 -0.37858504 -11.351801 0.17294699 9.549727 2.8204887 0.10401222 3.2705748 1.4954367 2.2426271 -6.029555 5.0355463 4.680308 -2.0205412 12.697303 -8.737062 -2.4014137 4.59412 8.3898 6.534515 7.5133147 1.4161592 -11.034024 -2.8263717 3.092755 -14.578723 12.482077 6.247822 -11.909992 6.3480577 -0.03812842 3.4040418 -8.468931 11.089916 18.865921 3.2098355 5.089103 -3.7756584 11.253197 10.398872 -6.326806 0.77591705 3.9814317 2.0843062 17.738863 -3.5851257 -7.8024993 12.5634 -10.128704 2.5547562 8.800358 3.1968668 -7.125075 3.124518 -0.5824297 5.453128 16.383978 6.829997 14.696336 -4.3891134 -13.626081 1.2535119 -5.9262457 0.20198889 4.0769353 -2.327355 23.544233 5.129069 -7.0326843 -1.0641356 6.3691745 8.902586 6.6357307 -2.230937 -1.3202713 1.9600819 8.118532 8.612242 -2.2783065 -0.41966426 -9.817493 1.048394 -8.261523 -1.0216585 1.2075224 -4.0543137 4.755545 -8.313719 2.787426 -1.5736964 5.550917 4.6355634 2.1745036 5.271536 0.006582409 7.2558203 1.1308346 1.4121318 1.2382631 0.8878573 1.8008466 -1.1723684 5.024261 9.452185 4.6219726 -0.32080027 -2.598678 1.080694 0.7234979 6.8622465 2.3004682 -0.29618508 -6.5783415 -2.0822737 -3.9404984 6.57494 -1.6521783 1.3085688 3.875503 -6.132201 -1.7037694 -3.4201138 0.75214046 8.169086 -2.4311957 -9.595216 -8.677058 0.6551939 4.589461 2.554036 1.0242275 1.8227459 2.4676468 3.472609 -2.8782992 0.9467202 9.497181 -0.2590181 -9.207237 -4.3751836 -4.518248 -2.7659502 -1.780227 0.004602447 6.8205276 2.1971822 0.0711972 -5.6293044 -1.2122993 -2.3961434 2.4726515 2.1254387 -6.29197 6.8490343 6.9376626 8.268047 -0.44945467 -12.596519 -4.875734 4.1691985 -6.771173 -3.9887848 2.1307888 -0.028535064 2.1085129 -2.9588373 7.366919 3.9228637 7.2874594 -0.6690292 0.2526639 1.0788045 -0.13734862 0.2226094 12.035156 12.306297 -0.63588583 -5.8284373 5.739727 4.781027 2.268215 -4.214022 1.7222897 -0.9187183 7.7538915 -7.5275764 -5.1336856 -3.7592566 8.591871 3.3269248 2.3412745 -5.8434935 14.369723 -0.7685192 2.6972234 -11.650803 -0.7118658 -3.4186475 7.0013485 2.443937	1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside is a 2-deoxy-alpha-D-glucoside having an inosityl group attached at the 1-position. It derives from a myo-inositol. It is a conjugate base of a 1D-myo-inositol 2-ammonio-2-deoxy-alpha-D-glucopyranoside.
700	-0.26416844 1.1274407 0.46366394 -0.44304752 1.2815869 -1.0346024 -0.99466884 0.90144676 -0.56877005 1.2362715 0.11752224 -1.3822691 -1.3223506 0.035712287 -0.94961673 -0.06130813 0.11064801 -0.41949886 -2.1401668 0.59305626 -1.054131 -1.1436601 -1.4765959 -1.5017707 -0.01792104 0.7106582 -0.37697142 0.88772666 -0.35530567 -1.2186342 0.4418758 -0.551005 0.008715451 0.8665773 1.2930269 0.27114284 -1.3401371 1.5713091 -0.26146305 0.5064123 -0.5234216 -0.8472568 -0.19190717 0.24452537 -1.5666093 0.65916544 -0.2866445 1.4337385 0.35165438 1.7212156 -0.7865587 0.01601664 0.45635727 0.21829993 -0.39533707 -0.58989346 1.2607905 -0.15475264 -0.18882132 -1.8760979 -0.98958856 -0.049840376 2.1673458 0.8816956 -0.30368996 -0.04423967 0.41056213 0.2167295 -0.5831448 0.297672 0.21106118 0.7760586 -1.122197 0.20375447 -0.7202748 -0.5306263 -0.3631196 1.7879229 0.5211447 0.57438827 -1.0182868 -0.4745761 -0.62059695 0.97980046 0.5855703 0.044479847 0.68949485 0.785268 2.308999 -0.34984443 -0.60758793 0.43572012 -0.45425385 0.0051429663 -0.7541987 -0.28348008 -0.2490177 0.056681454 0.4387879 1.1436114 0.5395516 1.0371324 -0.75723517 -0.057774905 0.026426254 -0.08860083 0.83319914 0.7808666 0.6754691 0.8664977 -1.3443458 -0.27570635 -0.986598 -0.7812377 1.1670932 -1.269875 -0.028623138 0.40198416 0.13666797 1.3759863 1.0396415 0.83938813 -2.1573865 0.3657627 -0.40341035 -1.1256799 1.5420613 1.1219412 -0.3904301 1.0502034 1.4964193 -0.5851025 -0.6177533 1.5350789 1.4770788 0.34419155 -0.0016213693 0.2837655 2.9840193 1.1243732 -1.2124436 0.36850342 0.5315274 1.0870657 1.7353283 -1.5736921 -1.8853998 2.8319633 -2.3968637 1.1877654 1.5692401 0.45922887 -0.425022 0.49827352 -0.9625285 1.2385587 2.577852 1.4190052 2.238439 -0.39943612 -1.6016424 -0.42867756 -1.5948863 -1.0763296 0.83860433 -0.44481373 2.2995276 0.66591084 -0.45354557 0.7386825 0.8164321 0.87712055 0.72030646 -0.64184034 -0.20040363 -0.6182419 2.0836186 1.3988559 -1.8906533 -2.0123425 -0.08567725 -0.504364 -0.96221054 -0.55751044 1.4473094 0.6428838 0.9650026 -0.32844806 0.43359232 0.16560628 1.731298 1.5806817 -0.21997395 0.44790155 -0.769976 1.3101366 -0.07278434 1.0019947 0.5293716 -0.026978865 -0.8210657 -1.1007717 1.2138414 1.543343 0.5337648 -0.25995302 -0.57180756 0.1977508 -0.26829505 0.48085326 -0.22341828 0.3915722 -0.10871255 -1.0571772 -0.22709918 0.26636595 -0.9818865 -0.3710817 0.3854317 -0.51740885 -0.23200798 0.15946233 -0.1959058 1.6363337 -1.9935645 -1.0173008 -1.3168237 0.36354667 -0.18136731 -0.19408451 -0.22204581 0.3118761 -0.9024398 0.21788168 -0.23668827 0.75329435 1.6392767 0.2668921 -0.23455055 0.10000645 -0.14514905 -0.116403736 0.30687994 0.52107245 1.5873438 -0.13031529 0.29374987 -0.04988701 -0.13480154 0.5539502 1.518871 0.055842254 -0.08926135 0.55005866 0.70745707 -0.94896644 0.6843575 -2.503175 -0.5181762 -0.32329154 0.22667685 -1.2245147 -0.27025735 -0.28831664 1.6655209 -0.2818835 1.8600616 0.15924884 1.2443017 -0.14396793 -0.8510849 0.7923983 0.7090112 -0.29775167 1.890904 1.601734 -0.020740688 -1.2749791 -0.033795692 0.2538138 -0.3149314 -1.3241203 -0.134797 -0.99183595 2.1837907 -1.6445892 0.19230679 0.24322236 0.91030794 0.39295286 1.0902721 -0.22951484 1.533056 -0.4651263 0.5507948 -2.2507837 0.012043171 0.41156015 0.36887962 1.3298389	Ethanolamine is a member of the class of ethanolamines that is ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary amine, a primary alcohol and a member of ethanolamines. It is a conjugate base of an ethanolaminium(1+).
6429274	5.543525 3.9294267 -2.6573188 -1.097551 -2.674483 0.45030275 -4.613046 -0.30550963 -0.3503108 5.86769 4.324159 -3.2527049 0.2625687 10.546968 1.9097607 0.44606224 9.04976 -2.104624 -3.6884162 4.463578 -3.3108277 -5.565152 -6.376416 -0.22463398 -3.850175 1.2740082 0.05311336 9.011423 0.6059791 -2.9301798 1.3243185 0.42669144 -1.4528933 3.8706334 6.448566 -1.4408652 0.13843618 2.525731 -3.702527 -0.5132107 -3.6607718 1.9124017 9.328039 -1.1929367 0.05208707 -3.1394687 1.8887604 -2.9608808 -0.8601761 2.3185291 4.1012406 -3.4729729 2.5545776 0.08471677 0.8555851 5.620126 -0.023621783 3.9063587 -0.87476677 1.0371081 3.6641202 -2.6278982 -3.2238953 6.5241823 -1.1501625 -1.2632076 0.981959 3.2253618 0.32333308 -2.0257735 -1.1924088 1.7410063 -2.6308103 -3.1125093 3.83921 -2.7086818 -0.6166662 5.1320906 4.6615276 3.2731495 -2.3827784 -0.56922776 0.28618604 5.71247 1.9749628 -3.674298 1.8335582 -4.8603544 8.361078 -3.6539192 1.5987431 0.46886766 -2.405046 1.7266116 -2.4117517 3.4198601 -0.80441064 1.0219119 -3.6555352 -1.0956906 2.0625236 -8.056235 -4.4786234 0.62631077 3.6520567 2.5920365 -4.020977 -4.8555336 -2.1192248 3.8040748 -3.9215708 1.9787679 1.8698548 -0.24961889 3.613987 -4.4388747 0.18329033 -2.2821374 4.643854 4.3058066 0.7464481 1.9901931 -0.8971648 -1.5698601 5.4271436 -6.4088783 4.37693 0.30698156 -1.5017296 5.6039734 2.1419547 1.0290844 -7.6435432 0.82732487 5.7266345 2.263865 2.738822 2.9494605 5.023321 5.678586 -3.2238605 -1.0087154 -0.17803368 3.4240634 0.104796916 -3.0488174 -3.4789972 2.8254602 -4.2901597 0.22785509 -4.3854423 -1.7935627 -5.170411 1.9715286 2.9956262 -3.2641761 2.4581351 3.2144818 2.0193908 -3.510774 -2.2027178 1.5815648 -4.228306 -2.4383268 -6.1020765 -0.2961693 2.4744601 1.588605 -2.3667653 -2.5670834 -1.7113018 2.1038513 0.36460313 0.74174774 -1.4436564 -2.4363217 -1.7615974 4.53211 0.45015183 2.8831444 0.7056601 3.6765993 -2.4183004 -0.7310015 3.6529639 -1.9009023 -4.85448 1.196272 1.0560328 1.946728 4.981595 3.134475 2.23004 -3.5205312 -0.13746823 0.48870528 3.300012 -1.1588275 2.014295 2.6395528 3.315301 -1.405255 3.7849045 4.1902823 0.68894225 1.3929816 2.451472 -1.6480316 1.493031 3.9535558 0.8078178 0.9446126 -2.4419208 -2.9820921 2.0262156 1.1902184 0.6210248 -2.935298 -0.7018049 0.19577527 3.7479367 -2.4789205 -2.48571 -0.024445392 -1.9974447 -4.1964126 -0.7941809 -0.72008616 -0.6747773 2.1467743 0.07575379 -0.3027014 4.2529373 -3.5435925 1.9613073 2.559187 1.9903266 0.070045084 0.34738147 -5.98747 -2.8002422 -1.5587904 -2.759658 0.6692168 -4.38491 -1.6441094 1.0928944 3.4324093 -1.2465029 -3.6599915 0.14992823 3.3067293 -0.65468395 1.1424865 0.64863586 4.3771296 5.027173 -3.1729202 1.2043678 -0.7726358 -5.6125045 2.19113 -4.6239276 -2.1423278 -6.7224083 -3.331397 1.1374503 -1.2470087 2.459241 0.51115465 -1.1911272 -0.08289581 -2.358856 5.4549723 1.2560136 -5.461708 0.23170786 2.138033 -1.3698105 -4.6274576 -8.423754 -2.3723626 -1.7851248 1.1566513 -0.38268968 -5.2591543 -6.4312406 -0.32847953 4.1010156 2.2622085 0.41537255 -1.1061903 7.2852044 2.6941688 -2.6373181 -7.1142755 2.4618883 -2.5710385 -2.0441928 4.507768	(E)-2-epi-beta-caryophyllene is a sesquiterpene with a [7.2.0]-bicyclic structure comprising fused 9- and 4-membered rings, with a cis-ring junction, a methylidene group at position 9, and methyl groups at positions 3, 11, and 11. It has a role as a metabolite. It is a sesquiterpene and an ortho-fused bicyclic hydrocarbon.
439468	4.207739 19.014057 -0.67899364 1.9288942 2.500515 -21.878176 6.4412236 9.142841 9.3939 6.380873 7.200104 -6.1736093 -6.418666 11.772931 2.2446222 -0.269238 6.52183 -1.9329982 -23.584614 17.503065 -12.386461 -14.574359 -16.296143 -2.7956512 -13.757806 1.720121 0.56084067 8.368923 -1.2068108 -2.2207832 -1.1261823 4.0692687 3.524719 7.4588265 16.991337 2.106895 3.1900017 10.049875 -2.0424411 -4.520505 -10.902339 6.4370565 -7.594227 -6.8263955 -12.319696 1.7933443 4.292318 -0.35019326 -2.3304086 6.801988 13.978246 -2.643725 8.856953 4.741504 16.271143 -2.9542837 -3.0323815 3.3856547 -11.879876 -9.379023 6.4135747 -8.963481 8.503442 17.258226 -4.122071 3.9679077 0.6415426 2.087669 5.7362123 -0.4806285 -0.099850364 7.0883346 -17.001875 8.409427 3.4885912 1.2067763 -16.854502 9.871038 0.58926165 3.990771 -2.859255 -7.3936996 -3.0476968 -0.6377262 -3.2523868 -1.1375631 13.971389 3.3450193 11.336175 -4.406922 -3.2884953 -2.6176362 3.3795912 -0.524839 -5.913901 -0.8823248 16.988901 -4.634352 7.778726 -2.0795133 13.315254 7.0163636 -14.462015 -4.865028 1.536664 -4.2722406 1.5144684 0.17368391 7.4519944 9.36833 -12.170606 -2.108079 -0.8617346 2.3115156 11.32756 -4.775129 -2.8011014 -0.7656362 8.637584 5.4368777 9.996359 3.4365518 -24.30011 1.7361636 4.3939385 -11.6076765 15.8360815 10.654765 -7.425184 11.204032 5.23439 6.3395896 -12.342202 14.573749 22.614235 0.8143493 15.2940645 -3.179562 15.8427105 12.22238 -0.7492433 0.9550978 -0.904079 6.108571 20.419924 -11.679154 -4.9176145 19.112349 -14.242423 5.284985 15.672403 3.3000796 -17.732973 -1.6352496 -2.646413 9.351885 20.59222 14.450721 18.095652 -6.884188 -10.387558 3.529316 -18.271769 1.1404248 3.5217679 -7.444995 26.276587 2.803167 -13.442293 -3.591982 11.513044 14.123027 10.739526 -4.1032248 -2.3573112 -2.3326461 16.744707 6.694745 5.967568 3.21289 -7.218006 0.61468244 -7.522349 -1.5903476 8.284605 -0.49898565 7.291167 -6.8460026 1.3805646 -4.9769773 6.81458 9.959809 8.937671 -2.9592924 -1.6572483 8.591486 6.517392 -1.2827064 -9.736425 -1.4574205 -7.53358 -5.8134236 13.107747 10.139425 9.743694 6.62217 -1.1669475 3.562896 7.4815736 15.877781 4.5329933 -0.13370627 -6.519908 0.3215886 -2.412762 3.9014647 -3.82166 6.851913 12.993275 -2.8057013 -10.513071 -7.1660976 0.051757123 9.826982 -2.505791 -12.977348 -7.1298113 3.3553793 0.75253475 -1.4942498 0.78974897 7.3866234 -2.8204405 4.3538947 -5.719444 -2.4178324 11.652568 -6.2456956 -8.066078 -5.0565376 -0.5502391 2.7537022 -0.17820773 -2.1160505 12.491305 -2.8983016 -7.058255 -6.479236 4.080857 -5.043157 3.1664815 0.45512456 -1.9907324 3.7813559 3.1002247 7.6947193 -3.6715274 -16.044647 -3.2003524 6.9463177 -6.955699 -3.9700155 1.1652521 -1.2367684 7.309581 -5.120486 7.303922 -2.4006696 1.8762939 -6.084763 0.22331487 7.491185 6.126088 -14.578865 14.893762 11.975644 -5.324874 -17.75251 1.4253339 3.9976852 10.169009 -9.062943 -7.7806964 -0.5041902 5.061687 -13.778586 3.22408 -6.333726 3.0773146 -4.175384 1.0729357 -12.679857 9.09723 -4.02609 0.5643102 -8.922309 -8.474584 3.7391737 9.227577 6.2619305	Myo-inositol 1,3,4,5,6-pentakisphosphate is a myo-inositol pentakisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a myo-inositol 1,3,4,5,6-pentakisphosphate(10-).
54678503	-0.7816057 2.694905 -1.1735173 -0.19111936 -2.4788105 -4.931347 0.029238343 0.84119487 -1.0667679 1.7748599 -0.11957558 -2.0802271 0.8672549 -1.1491649 0.36828512 -0.8155743 1.6040094 -0.5055974 -4.413113 2.775341 -0.54309314 -3.496945 -0.70266503 -4.551759 -1.4906063 -0.20665333 1.2976186 2.2286382 -1.5772892 -3.6783974 -1.9188651 -0.3361462 1.8799677 3.8473945 1.386441 3.5236006 -0.5800626 2.496743 1.6332816 4.209271 -2.9161139 2.3666 0.64995974 -0.32837826 -2.5211756 1.2488319 0.1559779 0.4131444 -1.5124164 1.3327694 2.7714381 0.68126035 0.3583679 2.583153 2.0433652 1.6279092 -0.137734 0.584374 0.35902697 -1.5120312 1.0850861 -2.8038538 0.6696153 2.5945306 -3.5860577 2.102986 2.0187626 0.86005914 0.8086524 0.86053646 3.2359092 3.6132653 -3.160831 -0.93370676 -1.7913886 -2.2082531 -2.897111 0.30522355 0.47857666 1.9200845 -1.7166437 -2.9777563 -0.9843006 1.7891197 1.994788 -2.9597971 -2.543479 1.5171157 0.4908111 0.7090787 -0.10080809 -0.5158749 0.74974597 3.1361537 -0.28596577 0.19914138 0.8018317 -3.008829 -2.7399478 -0.89188886 2.0510054 -1.4084842 -3.3690934 -2.7023058 -0.2464077 -0.55960786 -2.879434 0.9071227 -0.67434746 1.7189333 1.0053949 -0.76713175 -2.1579492 -1.6619074 0.28072914 -1.5094655 1.2038779 2.9795184 0.43172908 2.7170045 -0.1685861 -0.22895926 -0.8640895 -1.4032083 -0.37842345 -0.13934928 3.491955 3.3041024 -2.6211925 0.62455213 0.768093 1.7086172 -4.1163006 1.7832986 3.7461824 1.4839468 -0.724895 -0.07819782 6.837019 0.8563505 -0.8399613 0.1701383 -1.0313928 2.463271 4.3982244 -5.1753645 -2.7186835 1.7042344 -0.28574014 1.9062275 0.0009995103 -1.2925204 -3.018995 0.9203708 1.9729332 1.2326616 5.5636683 1.906001 2.8866076 -0.52641845 -4.791654 0.93961614 0.1701339 -1.1016194 -0.96001 -3.090232 6.9153957 2.9749675 -2.772281 0.067065425 0.004245162 1.591749 2.5854971 0.25982714 0.1454479 -0.21076414 4.90289 3.7628279 -1.4898046 -1.7513571 2.3812811 -3.152548 -4.998038 0.66975236 1.6031516 0.86441267 -3.5872948 -0.17435637 0.9615765 0.16828674 3.4734058 2.1666362 2.2821655 -1.2161747 -1.4152298 1.2533432 4.0056996 0.5279031 0.80765176 -1.0816759 -3.3709207 0.3670358 0.13425857 2.8826196 -1.6712439 -1.084942 3.1261814 -0.5570047 2.5873184 2.1499639 1.031246 1.6755475 0.7414199 -1.2511902 5.100996 -0.62470484 -3.1354904 -2.015585 4.2196236 0.20946042 -0.42321074 2.2641692 -2.9849765 3.0432925 -3.8068287 0.26504 -1.2286043 3.840239 -1.2388271 0.99326986 0.71448445 2.1290705 -2.3916395 -0.32722637 -0.16153955 0.2302355 0.66335166 -0.43259773 -4.0443063 -1.4346981 0.26081914 1.0257306 -1.6836073 0.8927058 0.26592553 -3.620048 -0.87573624 -0.37727737 -2.623099 -1.1319575 4.0134306 0.8781136 -1.763349 1.6056652 -0.61296016 -0.41768306 2.000852 -1.2314334 0.7260499 -1.1708013 -0.6446907 -3.9446971 -0.48854193 -1.5402445 -1.9215851 0.101796515 3.0416956 -0.19658183 0.79326683 -2.073614 -1.4575098 1.9518657 1.9350778 3.1039429 1.2529886 0.4053104 -2.357249 -1.0457507 -1.7359552 -0.033759817 -2.4867878 1.2955638 2.6876426 -1.2149414 -0.002217427 -1.9181376 0.881922 0.19012184 0.9986767 0.43401915 4.450513 -2.6613786 1.8578327 -1.4298736 -1.129025 -2.6685064 0.43636045 -0.6196694 4.7193103 2.2423882	Dihydroxyfumaric acid is a 2-hydroxydicarboxylic acid consisting of fumaric acid having two hydroxy groups at the 2- and 3-positions. It is a 2-hydroxydicarboxylic acid and a C4-dicarboxylic acid. It derives from a fumaric acid. It is a conjugate acid of a dihydroxyfumarate(2-).
3352	-3.9246848 5.861025 -6.2261477 1.8209119 3.228773 -2.5927186 -14.843546 -2.6609268 -2.5139732 3.1097143 9.793281 -6.1770315 -2.7899368 10.996257 -3.4078891 2.255267 10.478736 -3.423248 -18.196983 8.336092 -12.463695 1.1635435 3.662621 -6.8728275 -6.1916375 0.17587736 -0.83764863 5.9693303 3.9804084 -3.2187886 -4.8503222 2.8992689 8.575565 12.653939 -0.4311322 3.4787643 11.548583 1.0388523 2.094089 -5.024084 -5.290599 -3.951251 -2.135063 -5.768019 -8.808364 -4.5523305 9.179032 -8.826221 0.8848084 -1.463132 6.269234 6.8795733 8.912076 0.71330726 -1.7983345 7.4105906 -1.0367656 -8.055779 -7.689212 -6.540647 4.348594 1.4514802 2.932777 2.8743825 -1.3855036 2.319657 4.5876417 4.404437 0.89624727 6.3240066 -0.80888957 8.210479 -1.3149236 -1.4826444 -7.0265303 -2.4588988 1.0366585 3.942837 15.600588 3.8640962 9.206518 -3.639522 -1.7071799 3.2354195 2.4101558 -4.967615 2.2802875 2.7052536 13.124859 0.6797403 -10.070794 -14.395791 2.1508288 0.69284064 -0.9201876 3.9586754 5.056199 -1.420384 -6.028362 6.7068753 7.756502 -2.0225856 -0.2676823 -0.34274405 -3.5274882 5.7323136 3.5066514 6.6335945 0.53277826 6.273729 -6.0837293 -1.7174743 -0.039827697 -6.6647964 -1.439506 -4.7904363 -5.945596 2.5201092 1.0777588 3.1904063 7.8339057 -11.944778 -8.673849 -3.9237556 0.8900042 -4.5823283 12.714438 6.878992 0.3272525 7.1026645 5.675329 -7.735893 -14.208278 9.003464 11.344568 6.158653 0.6272917 -5.492117 2.3181386 3.5725546 0.19226858 2.8255346 8.523305 8.675981 10.383929 -13.717623 -9.796411 10.173338 -10.646388 1.7060909 3.9331903 -8.694417 -4.9695754 6.225095 -2.76009 -2.3061657 6.9762225 5.9875035 -3.2998 -3.7201922 3.6698058 -2.2173285 -6.151771 0.91217697 -2.1787724 -8.50321 16.364147 1.1691827 -2.5650163 -4.9928746 -6.524964 -2.4030647 15.3014765 -4.494416 13.155908 -9.751054 9.538144 -4.111443 -2.9783776 4.5380516 10.590742 2.9583647 0.3828325 -7.4866586 11.838873 1.2260517 -11.761531 3.6006134 5.8975043 3.4210477 19.674679 3.3698132 -1.3608596 -9.8147335 -3.364659 -2.3807876 0.89383197 -5.636923 -2.0079703 2.9211183 7.276897 -3.1167657 3.7623904 0.083711 -1.505238 3.435551 -7.103635 -6.5599213 7.6747355 1.3594611 -6.7976403 12.254793 4.6667128 8.525526 11.314683 6.285401 -4.3823314 8.436251 -9.342176 0.1912855 9.483131 -13.577448 -7.2904515 -8.439587 -6.9839168 -2.5197213 3.201322 -9.245076 5.4271197 -2.1495087 6.1268854 19.020407 3.434247 -2.2892764 -0.8745992 6.6195617 -2.2821033 5.955497 2.7549145 1.1854196 2.681091 -7.6894913 -3.1302452 10.109337 -2.9907062 -0.43224314 11.146781 4.3437843 -10.262889 0.83856046 2.5839093 11.277682 14.766778 -0.076276205 -11.381565 1.5143198 4.978246 -10.002568 3.648345 -7.1662126 -2.7899492 2.515966 -5.59587 2.5395343 -6.9659224 -6.141072 2.9801857 1.6590769 3.3619401 3.254885 5.4200354 -1.9141134 7.3650255 9.924864 20.105457 -8.797682 3.6398857 6.4704614 -3.6842954 -4.325467 -13.456544 -4.7055507 -14.012998 6.154345 5.5224714 0.1328358 -2.1256495 -8.756117 -1.176718 1.268965 7.4912095 5.9279747 7.787382 -6.9393787 7.256978 -8.537448 0.47434494 14.997945 2.4808438 3.1302447	5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and amino groups, respectively. It is a nitrile, a dichlorobenzene, a primary amino compound, a member of pyrazoles, a sulfoxide and a member of (trifluoromethyl)benzenes.
127054480	5.3388724 8.29991 3.9656975 -10.610121 6.5075736 -9.34463 -3.2998197 9.348222 -6.463895 5.2444406 11.8064575 -12.080504 1.537814 -0.6963883 -2.4290354 -8.931239 -3.8080428 7.7717714 -17.969168 0.9774281 -10.289676 -8.974375 -2.3770576 -18.081621 -7.6944475 12.671835 -0.39081272 15.997658 -9.648424 -11.607894 -0.8755237 -9.189737 -2.419357 9.399175 12.112315 9.677349 -6.514986 25.705124 -3.0671642 10.854215 -7.134588 -12.317224 -3.159797 -5.982532 -18.338284 1.545585 0.4482829 2.0602045 -1.4071562 6.545431 14.864155 2.5309215 11.216449 6.2639117 11.400841 -12.038441 2.7394176 -3.529427 -3.0310986 -6.9675074 -1.2915053 -16.479536 4.0771008 18.217403 7.531149 2.4202216 1.3339119 -4.4489594 8.731424 -4.261168 -0.21958587 1.2587813 -9.262608 9.790594 -3.493291 2.528458 -7.2947235 8.48152 2.131295 5.558871 -9.730471 -4.5348487 -1.144805 7.5570326 2.0350034 -0.8073808 7.9487214 8.846322 19.702728 -7.0977135 -0.07367468 9.461875 9.6799345 -2.6046922 -3.5109158 0.62919575 7.67148 -1.855736 9.850144 11.449941 10.327008 7.5803657 -6.5260596 -2.330218 -17.820215 5.610467 3.4990337 -4.1648192 7.2256465 18.398611 -10.788922 5.755836 -15.92149 -1.2409923 7.0870934 4.847375 -2.415114 3.5232024 8.808439 13.165302 20.747915 2.9011586 -14.693479 -0.8035713 6.1475787 -29.89214 17.227003 20.457804 3.0282154 13.006527 18.051641 -12.103288 -8.3905945 8.420846 12.169146 0.10080012 8.421334 4.124651 24.343025 1.1530533 -10.679257 2.4687185 0.19298479 7.9562416 21.302053 -23.970034 -4.378485 21.036062 -13.98124 2.594299 7.845309 1.8459505 -14.784868 2.0004058 -8.951047 8.446803 9.976585 19.034515 25.29327 -1.9344697 -16.299202 6.081027 -11.94227 -12.668717 14.217853 -2.5938325 10.009161 15.706027 -9.623327 13.323118 11.622637 16.524082 -0.42907807 1.5107306 -3.4431586 -2.883246 26.805603 8.095719 -15.778581 -20.989765 3.3229566 3.2930193 -8.973347 -2.5881138 11.037464 6.843733 -5.878781 3.9430583 6.682456 12.802491 8.582097 23.581127 -3.4903178 -2.0196686 -3.166026 0.494443 1.2678021 11.189276 5.267414 1.9981403 -15.312794 -2.7828007 6.0451574 7.204811 6.0690207 -8.190025 1.4145114 0.568249 1.9937282 4.8883376 -8.553587 -3.6822188 4.649433 -13.083273 -2.3822148 0.32416707 -10.451716 0.8247204 17.35496 -3.5303419 -4.823989 8.924895 -9.512363 6.446976 -27.868193 -1.0317757 -7.7941895 0.32836038 -7.774642 9.12271 3.168439 6.6164193 -9.748241 -9.95111 4.3205113 1.3575878 20.402643 -0.8775868 -8.35014 1.8343852 1.314944 -2.3360174 5.314397 -7.049914 8.089454 2.8939128 3.4307072 -1.8224093 -4.1030746 10.3595085 7.7220845 1.9833207 0.84090626 1.2698174 1.4740435 -2.2206576 8.712297 -13.495272 -9.163715 -7.973032 5.6954937 -9.586687 0.993623 -8.956315 14.437237 -0.62120837 0.36441222 -9.778366 11.415489 -6.753229 -9.247968 -2.7029943 8.525456 3.5642562 6.9836187 18.78866 -4.8104362 -11.47847 8.949284 -6.2374234 -4.2609344 -4.9734483 -7.9857254 -4.559395 14.319358 4.5622087 5.3353057 -3.966347 8.448371 4.9398685 16.009712 5.965559 10.725231 -3.5180826 9.423892 -13.48044 2.1169555 3.9595723 8.542218 10.292299	1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine(1-) is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It is a conjugate base of a 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine.
16082054	-4.360393 8.378974 2.7289214 -4.4642577 -0.7856251 -18.641747 -7.0566006 0.16511774 2.2145765 4.4656925 11.431048 -13.487147 -2.583015 14.810104 9.479567 -0.55032724 6.9675627 -1.9790024 -24.433779 12.335225 -5.6994514 -11.261173 -2.8979788 -11.292028 -6.014837 1.7746103 1.2315532 15.299592 -2.3490372 -6.096246 3.0368688 -4.7139955 4.616296 8.629135 10.67147 6.2814474 -1.0116446 8.1179495 1.612941 -0.42993757 -6.835035 2.8926497 -2.9852598 -6.8108363 0.9993664 -4.237808 6.976685 -1.4125943 1.5576936 15.367534 10.093415 -1.7054805 7.4832125 3.3734818 6.159281 0.21042785 -6.4232554 1.8539263 -3.349176 -3.7304196 -2.4191291 -6.467303 -2.261006 7.2390857 -1.8132637 -3.3693995 3.2526107 1.3780773 -0.1370126 -1.5907147 3.8650436 3.469194 -5.413615 4.726524 -3.1289277 -5.1943808 -15.221724 15.941806 7.3839965 9.8719425 -3.4903061 -7.4602146 -2.4313345 1.7734611 3.9430475 -3.651438 1.3813307 -2.5179276 15.531748 -4.818592 -2.9040794 -5.9831643 2.3629603 1.2599217 2.9963999 0.062037677 5.623878 2.341111 -4.7680144 -1.4369484 5.391953 -6.7059474 -12.935098 -4.2364635 5.226905 4.813729 -1.2336168 -4.802028 4.3367944 3.746697 -6.1610985 -1.4174035 -4.6714416 -3.3690279 13.841885 -7.1428514 -1.147047 4.829454 6.1238155 9.407319 10.2362995 0.5973905 -8.494833 -1.9571041 10.414007 -18.373545 13.896328 11.063977 -11.367326 6.4753895 3.9206834 2.0183768 -14.708709 7.153749 18.58691 6.1304774 0.11070691 -4.7008786 12.771521 12.631788 -9.782655 -0.2603782 -0.3627466 4.846637 19.896627 -14.749944 -6.310655 8.293668 -11.441746 4.533096 11.369169 -1.3425456 -19.261139 4.7834945 -2.132529 7.244647 13.793992 5.986695 12.631664 -9.729875 -13.233826 1.5424827 -4.2608447 -5.382816 12.48324 -3.7529168 21.416815 10.052944 -7.2092624 -1.896621 3.9159331 8.163565 9.12636 -2.6421154 0.21779165 -0.263937 11.548634 8.309404 -7.6044793 -1.3174148 0.19731554 -0.93413424 -13.15825 -3.7084506 5.7569966 -3.772717 -5.3512363 -0.52114016 1.2203429 2.6033416 7.7258487 3.141978 2.6442115 2.0056057 -3.9299128 4.7784634 6.1566744 -1.880735 2.0116568 -0.30850494 3.106988 -5.5049195 6.2071743 8.099528 3.50624 -1.6303446 -3.2603312 -2.3022964 5.704064 6.160041 -0.78529835 5.071384 -1.2932669 -3.937815 1.8365924 3.3587918 -2.4524238 4.1508703 4.199506 -6.322977 3.5512414 -5.3695803 -7.1431937 4.3084188 -10.771748 -4.4469604 1.0912712 0.113005005 2.4973664 -0.8983272 5.33473 11.732925 1.6309927 -3.6032693 -2.5490148 -0.46867415 3.992287 0.11906181 -8.043261 -4.8707967 -2.4675212 -5.147054 -2.1618552 -2.0302615 6.273953 1.213995 1.1631277 -2.3621616 -4.9271493 2.974041 3.7022755 8.585648 1.9043581 2.4235146 -0.8939781 1.0966071 3.230495 -11.468407 -2.7475953 -3.552382 -4.0842266 -9.759635 -3.2445843 2.3407037 -4.8627806 -0.039895833 3.965675 2.2121713 5.841855 1.9091799 2.2067938 -4.208387 0.017394118 9.33995 16.682606 6.0483084 3.367968 1.5537475 5.7798176 0.90654343 -9.935693 -5.8755407 -6.836722 6.3533673 11.922824 -6.848497 2.2789688 -1.8178351 11.76179 2.3007426 2.9060793 0.29580116 15.257247 -4.8204403 4.621432 -11.237497 -0.029304467 -2.7509422 6.803694 8.765763	Bidenlignaside A is a neolignan isolated from the whole plant of Bidens parviflora that has been found to inhibit histamine release from the peritoneal exudate mast cells induced by antigen-antibody reaction. It has a role as a metabolite and a histamine antagonist. It is a member of phenols, an aromatic ether, a beta-D-glucoside, a primary alcohol, a beta-hydroxy ketone, a secondary alcohol, a neolignan and an aromatic ketone.
1893730	-0.9590436 10.269317 -6.6334267 -7.3984523 5.868352 -8.875212 -12.124535 6.595585 -6.7746663 5.38671 11.038987 -10.228601 1.8001837 11.170084 6.73423 -6.181529 0.49872905 1.7187946 -13.323901 6.6838455 -9.022981 -2.1339126 -0.8656676 -9.152713 -2.257554 -0.7483114 0.16197926 7.606112 -4.746624 -6.152402 -0.43087524 1.4486648 3.8170452 9.6081085 0.20467375 8.52643 2.9850779 3.0442696 1.9963734 -3.325644 -1.3803391 5.4673595 1.9190964 -1.4219751 -4.723116 -3.864983 14.345929 -7.240422 -2.2539577 6.584483 7.6134295 1.8794737 6.874478 5.1246715 -2.3175542 -0.74900067 -4.1679425 -4.1719394 -9.17534 -1.5241843 1.791545 0.88969266 0.64509606 1.3859581 -5.366816 1.312838 -1.9244896 1.841619 -2.7406087 4.242468 1.4310801 1.5847218 -4.470356 -0.511075 -4.7596793 1.5819724 -8.912294 8.937526 12.183905 11.455243 4.2128153 -5.7197995 3.491623 1.9229182 -5.493568 1.2028936 -0.4860782 -0.5262571 11.656158 -4.542755 -6.6940303 -11.522325 -2.6857312 2.8568344 2.5836198 3.900615 3.8595557 -3.3223162 -8.482074 4.2986712 -6.6074843 -7.2055545 -8.793797 -1.959806 5.738743 0.10461909 -0.94917715 -6.9413967 2.056986 5.935345 -10.092694 -4.259114 -7.2603483 -6.4371643 9.8274355 -6.879783 7.3232546 5.2354493 -0.2171673 12.813116 5.7051964 -4.748422 -9.968125 -4.5791297 15.804056 -7.0778246 14.661117 5.8916388 -0.39973482 3.654173 8.312448 1.0633936 -11.596896 4.9265323 9.777612 2.3293478 -1.8823372 -9.137244 2.498189 8.681817 -3.9753342 -3.7704444 -1.0009758 6.565959 12.703683 -6.664027 -5.5145187 5.51205 -12.960563 1.3118047 13.712588 -6.3647356 -14.139647 1.6179839 -2.843971 -5.1813264 3.35149 0.40799153 1.9768779 -13.327368 1.4386873 -3.0621965 -12.239007 -1.8218716 8.930359 -6.576739 12.667863 5.4022684 -2.8145032 -4.483613 0.6144291 -6.6923027 11.602944 -2.146515 6.463182 -4.3816895 5.8453684 -0.4020713 -5.592169 2.2435422 10.628472 1.741225 -2.808033 -1.5031089 7.718333 2.6171272 -8.062887 5.3567295 -3.1935985 -1.0572253 16.670383 -4.4496355 -2.5777578 -4.6804657 -6.299676 -6.6257644 0.43493888 -2.0806031 -0.8310324 -4.206367 4.6992574 -15.783495 2.8911111 4.909503 -0.56047994 6.267407 -0.55980444 -2.6048481 13.269046 6.636911 -4.4651947 14.599444 6.321703 10.771798 8.795906 7.56754 -1.8782887 6.503413 -5.972568 -4.4324307 4.3600655 -18.504036 -13.30425 -5.5881248 -11.357681 0.15766379 14.282505 -7.9386234 4.9007626 -4.1340156 -1.3425555 15.561827 3.021461 -7.279567 -2.5341938 3.6282043 -1.5006545 2.2261932 4.478593 -0.21359539 3.362127 -9.5984125 -4.9530354 -1.4417956 -3.340052 -1.4719266 9.299162 -0.16116777 -5.3769274 4.703686 1.0983268 8.652671 11.495084 -1.9020959 -10.503294 0.17489678 5.7764654 -5.292876 1.575188 -12.343602 -1.8556978 -3.651138 -9.1033325 10.41858 -9.7068615 -0.15018396 -5.675776 4.4931707 0.9063394 9.518415 3.001381 -0.39005017 3.7434757 10.65673 18.344284 -10.781872 7.250849 6.0336475 3.476444 -0.9320929 -8.14187 -11.508508 -3.9982877 13.07784 6.053067 -4.183214 8.222016 -2.3412466 5.7110224 -5.526715 4.121382 -0.412825 8.93735 -4.9604516 1.4248488 -7.233137 0.6831456 6.4103255 -0.7904031 2.6589966	XL147 is a sulfonamide that is the N-4-toluenesulfonyl (N-tosyl) derivative of N-(2,1,3-benzothiadiazol-5-yl)quinoxaline-2,3-diamine. A selective PI3K inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a sulfonamide, a quinoxaline derivative, a benzothiadiazole and an aromatic amine.
126961071	-1.7443495 3.5998526 -1.3607442 -6.064309 -2.4730365 -9.008432 -7.142402 1.2227813 -3.4851499 3.5971475 12.20814 -9.736084 4.915851 11.656471 7.23221 -2.5282557 4.8936696 -0.5969013 -13.545407 4.084185 -2.1220284 -5.6519623 0.98564625 -10.053013 -2.287044 -2.7674644 2.4385052 13.758139 -3.7913857 -3.374752 0.15926498 -1.8446059 4.176756 3.3373165 3.5446937 6.343505 2.5122552 2.991342 2.0152855 -0.88218033 0.92890584 1.6987519 -1.3949482 -9.379075 1.7624425 -3.2608442 7.169795 -5.771273 1.2364743 4.7543035 8.518318 -1.8388946 3.841221 6.2783747 0.37719968 0.65897274 -6.627686 -4.524653 -3.543868 -2.8430016 -1.5526701 -1.6545284 -3.2336452 4.8683357 -1.8207734 0.5314969 2.5123513 -0.07902274 1.8703356 2.538996 4.7733684 0.11108364 -5.3377905 1.2931014 -3.9948766 -3.2983937 -10.294168 9.526191 9.492899 7.1537623 -1.0019974 -5.266984 -1.6545205 0.4619486 2.0941427 -2.461848 -4.0844555 -4.299743 9.816932 -2.3529446 -3.127976 -4.4252176 4.0488477 0.45431182 2.0518608 1.6607842 4.245135 -0.6414448 -4.5681586 -0.6819701 2.3174205 -7.839854 -8.197592 -4.0005493 0.8822331 3.81106 0.1498595 -6.7338505 3.769709 0.7007629 -3.1009834 -2.4937627 -8.12471 -3.5293763 5.891655 -4.3398647 1.4975363 3.0254524 2.7644362 7.941933 6.060996 -1.3323362 0.77011514 -1.0032527 7.939427 -11.265602 7.1811633 6.807839 -4.502643 3.2194405 4.551777 -0.1316291 -12.288298 2.7938075 9.992093 5.1790466 -2.2763708 -3.3760846 8.712082 9.197818 -4.5940366 -0.5708115 -4.172417 4.534386 10.053404 -14.859746 -2.6914756 1.188981 -7.0027933 2.0342584 5.0500627 -2.9821317 -16.170889 4.600172 -0.39214873 1.5205805 5.1961656 2.8903372 4.7772803 -8.796027 -7.5781784 1.6545093 -0.12021807 -4.832713 9.898995 -3.4700391 8.62214 9.112448 -5.631432 -3.2043817 1.7133644 6.0426555 5.431168 0.37553152 0.34280473 -2.5261056 7.823566 3.9032052 -5.4305105 -0.15542166 6.102212 -2.2608526 -9.93092 -4.512198 4.2250457 -2.5283246 -9.328643 2.9053388 -1.1033335 1.2747306 4.4770517 1.681786 3.2866316 -0.8836142 -3.3328788 0.4302026 7.3204174 -4.04321 1.2136799 0.8722116 2.0264108 -6.321514 2.8499866 3.8069763 -1.12394 -0.9758016 0.57000196 -3.7387626 6.871945 1.89427 -4.485783 6.776157 2.7731555 -3.0259428 6.000786 0.51717585 0.4184324 2.9963796 1.7382865 -1.8894064 3.6473804 -3.3149853 -9.291029 1.3262291 -8.44152 2.2062185 6.329198 -1.6524948 1.6087703 -3.165533 4.3849587 10.357254 0.6068629 -5.222202 -1.5905886 -0.7583576 -3.6632175 -2.2262652 -1.9698731 -3.6601388 0.30954793 -2.4686973 -2.1335146 -2.1235232 0.4618424 0.2662062 2.196643 1.0948619 -3.579264 3.5619802 -0.052652143 5.676806 4.435738 0.17385781 -4.253001 -3.2688663 3.4518688 -5.4677596 1.1749592 -6.388063 -1.2588161 -8.674097 -6.4508758 2.787528 -7.149856 3.8264127 0.351184 3.7241695 1.154979 3.0846066 1.7584687 -4.657206 2.9409842 10.803391 6.546859 -2.2534707 4.2349787 7.6460123 3.952065 -0.49447575 -13.066218 -1.5873424 -8.582191 6.386409 5.5116277 -4.0881824 5.532939 0.1258628 7.0500145 2.167098 3.2992125 2.9460058 6.91288 -2.1273468 2.052787 -5.12875 1.3583009 0.7255871 3.3096123 5.9208384	4-O-methylxanthohumol(1-) is a phenolate anion that is the conjugate base of 4-O-methylxanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-O-methylxanthohumol.
51055215	-0.4347588 1.9097146 -1.5186075 -1.9263384 -0.4263015 -4.401662 -1.1336498 1.3527589 -1.9651034 0.68501806 0.9895018 -5.2077703 -0.43584263 -0.40596372 -2.200052 -0.5336691 -1.1191301 -1.0183429 -5.0480556 2.1203892 -3.3774233 -3.013236 -1.8914859 -3.0857503 -1.3360102 1.6203134 -0.19332093 2.0140119 -1.0953361 -2.3733752 0.64853436 -1.5108818 0.19330904 3.276143 2.3956258 1.466389 -2.4411986 1.9122394 -0.13383134 3.1512804 -0.92666566 -0.59942716 -1.6414912 -1.1039238 -4.0183167 -0.12132464 -0.9676114 1.7133029 -1.1193029 3.1520896 1.1865352 0.90938944 -0.49261916 1.5836023 1.1762242 -0.011791237 1.8920809 0.2054398 -0.18089506 -3.1198194 -1.7298667 -2.7536466 3.9549956 4.2077813 -1.9826275 1.7384077 2.7728863 2.1609974 -0.7696492 0.8858086 0.6578704 2.9387474 -3.6434689 -0.82656467 -1.5746143 -0.68188053 -1.7809007 1.8587664 0.7388743 3.642011 -3.1982446 -0.5941724 -0.9524783 3.6561718 1.7402064 -2.3972433 0.4249989 1.6679668 4.52239 -0.3218893 -1.1582524 -0.29459217 -1.4082366 1.224995 -1.3877915 2.0915227 -0.4853657 0.26877838 -1.2993762 1.3863438 1.9757999 1.162597 -1.0565592 -1.3194811 -0.18486387 -1.3906182 -0.8202995 0.8507804 -0.8129492 1.5286828 -1.4314419 -2.3317897 -3.3702 0.12621105 1.1200333 -1.4860249 1.4694865 2.0787091 1.6805882 2.7548788 0.87588966 0.9636859 -3.4106061 0.46114248 -0.30884743 -2.0269723 3.9837914 4.2626915 -1.0595934 -0.18815553 4.6090717 -0.12213752 -1.8621439 2.146908 2.821283 -0.76374406 -1.2345366 1.067714 6.274963 -0.6713038 -1.1820512 -0.4584943 0.15997136 2.3679135 4.026911 -4.845033 -2.3365157 3.2633815 -2.6777987 0.75384593 0.62082314 -0.23751216 -3.023244 1.5672213 -0.040499315 1.1520597 4.1123476 2.5582223 2.511282 -0.9033037 -2.4719598 0.14152181 -1.3031129 -3.0309603 0.45551807 -2.291314 4.6873603 1.904707 -1.1211141 -0.10984864 -0.8861714 2.8182282 0.90134627 0.31554782 -0.7594869 -1.8128067 5.4906163 3.392956 -4.673728 -5.8688793 2.103536 -1.2278671 -2.591287 -0.11429654 4.1293397 2.2423544 -0.66220754 -0.08391112 2.5839388 2.6831763 3.6296518 3.1244237 0.5915335 -2.6276026 -1.03667 0.6895448 0.8778503 1.9932436 0.9085104 -1.4674867 -2.2925048 -0.4112263 1.6228417 1.5649785 0.26893413 -1.0941317 1.0927981 0.6380767 1.7434155 0.9889696 0.8348291 -0.0586389 -0.22961184 0.09203303 0.85348916 1.4537126 -2.5209103 -0.32869223 2.1072133 -0.069002144 -0.8250871 0.09381445 -1.5709361 2.0653236 -6.0214405 -0.3385463 -2.9052658 0.7670937 -2.7399259 2.3784168 0.56856865 2.742423 -3.0647078 -1.395962 1.6943116 1.2668316 2.638338 -0.3610884 -0.32164735 -0.6275581 -0.9309535 1.0611262 1.0151837 0.852157 1.2454476 -1.8987194 -1.0723395 -1.2573287 -1.6746674 0.062355574 2.767931 0.81633246 -1.1308161 2.0563087 -0.60169756 0.07822688 1.5588396 -2.7332113 0.6557275 1.042434 0.35718387 -1.9455662 -0.38868678 0.0099605955 2.1624734 0.7447872 2.8984818 0.5258174 2.1422875 -1.6216176 -1.4287376 -0.10907608 0.664297 0.21708666 3.3379288 0.493785 0.023030024 -1.0147268 -0.5827191 -0.9822467 -1.6949596 -1.5215083 0.075855196 0.47213084 3.8471222 -1.359106 0.16434637 1.0778776 1.0130498 -0.6523982 4.246251 -1.395573 2.519975 -3.0409133 -1.4451528 -4.583204 -0.39974922 0.23507045 0.81182426 1.8652711	(3R)-3-methyl-D-ornithine is a D-alpha-amino acid that is D-isoleucine bearing an amino substituent at position 5. It is a D-alpha-amino acid and a D-isoleucine derivative. It is a conjugate base of a (3R)-3-methyl-D-ornithine(1+).
24778633	6.444995 9.817879 4.5502677 -12.677195 7.9271975 -10.924887 -4.8209834 11.775989 -8.786935 6.4824767 13.836252 -15.688874 3.0350227 -2.6227033 -2.8921928 -9.679147 -4.020335 10.861195 -21.341835 -0.31365022 -10.873649 -9.173071 -0.2969249 -22.515554 -8.088866 14.865073 -1.0751514 18.127487 -12.2262125 -13.138485 1.0395727 -10.637361 -3.3768208 10.615824 14.331002 11.902853 -9.40962 30.354368 -3.2778015 13.302327 -7.246072 -15.448446 -3.61392 -7.3585167 -21.769663 0.43717188 -1.4394265 4.6341934 -0.90579534 9.396449 17.001047 4.6980004 12.834682 8.355883 12.901033 -15.617564 3.2439375 -3.9608774 -2.3039122 -7.680219 -2.9194322 -21.429668 4.182487 23.953945 10.666228 2.9729652 -0.07896614 -4.278045 9.782071 -4.54881 -1.5748626 -1.2827214 -11.07383 13.286274 -3.054486 2.5265877 -7.280575 11.411617 2.8124132 5.931446 -12.494543 -3.6055346 -0.60241836 11.873614 3.2313387 -0.40699375 10.279346 8.774657 24.823317 -10.764654 2.5264418 12.296876 12.5912485 -3.149554 -1.8187628 -0.22884604 8.64767 -1.5692588 13.075012 14.833592 12.014561 9.945933 -8.150154 -0.9887892 -21.565926 8.348809 4.4748745 -2.630405 8.318113 21.685375 -11.282263 8.650787 -18.14505 -2.5854206 6.69926 4.842087 -3.4693651 6.34994 11.817608 16.223711 24.529036 5.354245 -16.681828 -0.9018113 7.9752803 -34.993736 18.802034 24.249424 4.609321 15.859148 22.245806 -14.219057 -9.56438 9.919434 14.9398575 -1.458777 10.725054 6.569668 28.065628 1.0273466 -13.704002 2.9421089 -0.48010638 8.768341 25.085375 -29.70774 -6.9422297 24.549047 -17.263638 3.2170422 9.078359 1.2807779 -17.165405 4.1289854 -11.539439 9.859591 11.7467785 23.143555 31.465117 -2.2969394 -19.515808 6.8667 -14.388965 -15.39167 16.944258 -0.27896622 12.616287 20.280907 -11.137744 15.809994 13.452108 20.853178 -1.9473193 3.1446118 -4.948879 -2.4308438 31.945023 10.1792965 -22.25679 -25.8503 3.011805 3.991123 -10.589298 -1.9580066 14.3114195 8.89905 -6.394959 3.6969419 8.8807955 16.361427 7.995159 28.310926 -4.4845676 -2.2341735 -1.7725003 0.48228288 2.019436 14.28769 7.872316 3.6747372 -16.865602 -3.523861 7.0287867 7.648933 6.4521523 -11.5618 1.9690928 0.6951717 1.8789561 4.876226 -10.192547 -3.5607908 8.301096 -16.877285 -2.7543728 0.58740246 -12.72373 -0.13047576 21.3105 -5.7441993 -7.1517086 11.497541 -11.705813 8.141893 -35.010918 1.0131745 -10.813767 0.32246056 -10.469014 12.84141 3.7336478 7.2657166 -11.565484 -12.145746 4.0035787 2.1877453 24.706594 -0.39549124 -10.45184 1.9499913 -0.96931696 -4.0235314 7.760124 -7.2569027 8.172445 5.293757 4.7751036 -3.5985105 -5.5737023 13.6770115 9.427617 0.9213061 -0.51503664 1.5700154 2.758625 -3.8977997 10.439431 -15.721747 -12.659877 -9.379885 5.7141643 -11.509919 -0.22186479 -11.234855 16.596716 -1.2073754 0.29392737 -13.175511 14.5861845 -7.107157 -11.072156 -5.7253747 7.3048463 4.1582217 5.697236 23.123934 -7.9251533 -12.592476 13.906028 -8.170413 -6.5862865 -5.1862845 -8.938225 -4.229893 16.885603 7.2256975 6.351515 -4.5870275 10.8741 7.9644947 18.990068 6.8072515 12.877827 -2.9698405 10.8135395 -16.047188 5.685801 2.8735747 9.248255 12.367142	1-tetradecanoyl-2-icosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:0. It has a role as a human xenobiotic metabolite. It derives from an icosanoic acid and a tetradecanoic acid.
72551576	10.570698 21.967539 8.061941 -12.106005 6.6486983 -25.619835 -7.244695 18.252333 0.86133826 16.558037 22.513958 -16.799356 1.4965755 6.437026 5.7958755 -13.379465 6.1252046 3.7537978 -35.81251 11.31876 -22.278559 -18.746653 -17.383598 -23.7867 -19.104523 11.814764 5.2994833 23.886238 -11.9554 -18.423887 -0.8195332 -5.098424 1.0498115 18.384825 25.60685 12.075297 2.1765597 25.460638 -1.1295803 8.724089 -12.605964 -7.0917616 -4.657791 -9.372781 -21.793669 2.9334338 6.8314424 0.7964343 -5.128622 9.342796 26.568817 1.4510058 17.382723 13.389881 19.744707 -10.639479 2.383425 -2.155181 -8.135264 -14.204759 5.119082 -16.841972 7.9934053 20.47679 1.2546628 0.22399205 7.392192 0.588724 8.345017 -2.756305 1.877095 5.2770486 -22.19213 9.702655 -3.4917977 3.823327 -19.682774 11.682299 8.471735 6.6582465 -12.242481 -10.473385 -0.35982203 12.877193 3.3019137 -2.552651 12.255545 8.827434 22.628222 -13.314907 -2.2063756 3.0240169 11.3669815 1.1550512 -8.472719 -1.1722583 15.092132 -1.7078996 8.463829 7.9176936 12.648448 10.867599 -13.420308 -1.4511493 -7.914114 1.1649483 2.1514459 -2.099786 11.053623 25.949188 -21.15889 -1.5702126 -18.285477 -5.069902 15.336893 0.3418746 -6.350061 3.6446524 18.294317 19.170712 27.747255 -1.8423922 -23.9514 -0.38327694 15.621303 -34.51834 32.273388 23.177073 -3.2607493 25.563509 19.306278 -6.1562133 -19.37628 19.91345 28.120956 -0.8294409 11.1058235 0.3191035 33.174763 16.298048 -3.6016948 -5.036793 5.073208 18.774933 31.555351 -32.002007 -7.4667215 32.33946 -27.181154 1.7870675 14.221564 0.7746598 -26.694738 3.2328753 -7.6110544 6.129751 18.09136 25.471346 31.039146 -11.681169 -19.665205 5.901862 -21.841122 -14.862989 15.236295 -10.855107 27.498009 18.491226 -20.783716 3.4056203 8.777425 17.610788 9.311181 -5.4409676 -0.018968891 -6.5945606 30.381443 11.402981 -5.369042 -11.894932 2.1032321 0.84458345 -9.513819 -2.9889195 15.6079 3.028817 -4.8305273 -3.429033 6.152752 4.7250824 14.429129 20.536087 1.0453246 -3.6626542 -6.250724 7.0367627 5.1164684 -0.63922673 1.1256204 0.2744843 -11.473112 -10.064376 12.798553 17.869642 3.5371444 -1.0403736 3.4151688 -4.3708415 14.137372 11.781939 -1.5969551 3.6841173 4.470649 -3.2635493 0.66066325 7.875886 -6.173481 4.403495 17.568329 -2.7508988 -4.6260357 -2.326382 -12.786344 9.933627 -27.146114 -7.561436 -7.6673236 -1.4758459 -2.1512022 2.4818695 -0.6902162 14.278366 -7.3064027 -9.464915 2.325789 1.2599173 24.58321 -6.561226 -5.277649 -6.026087 5.7550335 -2.1221964 0.6235482 -8.907701 13.2373 2.972621 3.6532555 -6.787331 -6.090222 6.679104 17.762928 6.693755 5.5277343 1.6282272 -0.9086465 5.1157165 10.317431 -23.057743 -9.387151 -7.754747 0.70659393 -11.1465225 -4.849227 -5.993352 9.523558 -2.9603784 8.076888 0.4842983 14.850402 -7.975147 -3.5791814 3.2112472 14.42121 1.0422847 20.070065 12.906631 -1.9425074 -13.453217 5.9479723 0.15102464 -1.7939266 -5.0452332 -11.862867 -0.36796808 18.115175 -3.878735 0.648923 -9.582104 11.753092 0.9322157 20.318846 2.5971882 16.773771 -6.280581 6.859203 -18.107813 0.1726774 9.773773 7.02961 9.6879835	(2E,11Z)-octadecadienoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z)-octadecadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (2E,11Z)-octadecadienoyl-CoA.
11957500	-2.366734 2.518859 -4.714616 -1.8798194 1.0551717 -8.566875 -2.6118538 1.8216639 -1.8350887 3.530181 3.107842 -8.732504 -1.3824375 -1.1525707 0.45508397 -3.6751256 -0.73350203 -2.8328524 -11.088177 5.1423264 -4.98576 -3.5118175 -2.0197353 -4.7122035 -1.1182314 0.431031 -0.7999325 3.3361232 -5.6051445 -4.812043 -2.0797913 0.57900894 1.0174171 6.460765 2.8233118 2.8230834 -4.642992 4.75764 0.7315696 2.3772771 -3.5770633 1.4412796 -1.1879894 1.4327124 -6.702377 -0.48916602 0.50672734 -0.87452734 -3.4225752 5.6032267 1.7872787 1.7767891 2.3822582 1.9866617 2.15917 2.3269553 -3.3629043 0.7580158 -1.8992604 -3.919419 1.8928081 -3.8690436 3.6585953 3.5945725 -5.2981987 3.9975734 2.7800543 1.9690039 -1.1382799 3.1327686 3.929895 2.1135542 -5.0792103 -0.28228503 -3.351668 -2.6494107 -4.216604 3.2886302 2.576107 7.8235564 -2.6495042 -4.0997524 -3.795072 4.626732 1.4430748 -3.099118 -1.677413 3.8738046 5.1588764 0.5100286 -1.9956926 -0.33968905 -3.4252934 3.361373 -0.19132169 -0.23229697 2.7772837 -4.32863 -1.1903691 2.3505282 1.1199359 2.2450051 -4.718172 -0.88957673 1.2768664 -1.7027942 -0.23501551 -0.55949455 -0.16391179 2.2077177 -6.1419935 0.35394502 -2.5746694 -0.24931504 3.177546 -1.9928172 3.64383 2.7489507 0.09386892 6.4996324 2.6905544 -0.2752575 -5.091508 -2.6218984 1.0514094 -2.6708333 7.2752275 4.437784 -0.7579909 1.4327431 5.833174 -0.9034915 -1.4313419 5.80678 2.9505875 -1.8818073 0.3636375 -0.5224332 7.246103 0.26047668 -2.9546182 -0.7830939 0.6675669 0.7293709 9.274265 -4.6495805 -4.9135113 6.2759037 -4.4045053 0.98139703 4.1017823 -2.0704613 0.43162608 -0.67487705 0.15056159 3.154133 6.030441 2.6775272 4.657095 -0.7654606 -4.679992 -1.0998367 -3.3246548 -0.39893824 2.2704694 -3.9387252 9.380754 2.4417615 -3.0580688 -1.5762284 1.2163869 3.8101828 4.000179 0.06896219 -0.43756497 -0.44451326 9.054062 5.9527636 -4.1873207 -6.8540635 1.0051411 0.72056955 -4.6195574 -1.4011776 4.0977874 4.0832276 -1.0560485 -1.535127 4.6009827 2.2835321 7.2245035 5.7102637 3.0114915 0.069763854 -3.6339102 0.9018936 3.6954286 2.0807238 1.091964 -2.0679786 -5.83882 -5.4747295 3.3029015 3.6957092 1.4368939 0.035633147 1.0724078 1.8156207 3.314036 4.313935 -1.890267 1.4513619 -0.61785424 -0.9227047 2.6967912 2.7218108 -2.1078079 -0.2708828 1.8005569 -0.91559756 -2.4661725 -0.95287585 -3.6617548 3.262872 -6.941883 -0.99452806 -3.0393631 0.2169359 -2.9659424 3.4728065 -0.2861985 4.7419186 -3.42384 -0.03354011 -0.3991129 2.5409951 4.577256 -0.68688744 -3.1190069 -2.0503902 1.842726 -0.46502402 -0.050936043 1.0865027 -1.2053301 -2.4234996 2.4629035 -3.1182346 -1.1864086 1.1103212 2.8271775 1.8263763 -0.7863004 3.5459213 -1.8811448 3.1244388 2.918411 -6.5051246 1.058238 -0.09052983 0.81035113 -4.1698303 0.23957425 -0.8806898 2.2714968 -2.002044 2.439143 4.5195665 2.1594586 0.82861835 -3.9908175 -1.0535334 2.095819 4.2689075 5.171411 0.005905926 0.0072460063 -2.2574847 1.3869214 -2.04461 -4.1719613 -4.066581 -0.58282745 0.83590126 7.401526 -5.112743 3.7862256 -0.2124585 4.075699 0.07974316 6.847064 -5.1749606 4.36022 -2.5500398 -0.26577148 -5.3010488 0.7306589 2.1076655 5.3021064 3.9347012	L-canavanine sulfate is an organic sulfate salt obtained by combining L-canavanine with one molar equivalent of sulfuric acid. It has a role as a plant metabolite. It contains a L-canavanine(1+).
56955922	-0.016642421 0.7455901 -0.8528526 0.52321017 -2.8790386 1.0669258 2.1134405 0.49382684 0.02447391 0.35348135 1.1057943 -0.071540534 1.1390969 -0.7472806 0.86407757 -1.3425457 -0.50242764 -1.2285335 -1.4320531 1.3051819 -1.6865172 -0.5347575 -0.97756994 -0.39589623 -1.9253123 0.11778205 -0.76761436 0.40578058 0.40258276 -2.2051647 -1.6292322 -0.35058844 1.0383306 1.1664649 1.1381862 -0.2651534 0.2657044 -0.46128607 2.1350586 0.16845132 -1.0677258 -0.37589377 0.81309843 -0.48831916 -0.66511214 0.5930775 1.6952178 -1.043792 -1.3463299 -0.78310037 1.4402547 -0.29223332 0.41737914 0.662409 1.2902386 1.1829926 -0.55778384 -1.1596375 -0.03845076 0.31187528 0.0017736796 0.26894 -0.2855543 0.5551764 -1.3394774 1.4058769 0.9277414 -0.0695387 0.18579873 -0.48745075 -0.3222004 1.1576527 -0.67065716 -0.48497248 -0.68312794 0.2056764 -1.0947459 0.9167722 -0.1808663 0.7813573 -0.77976096 -0.729995 0.16299927 0.91238517 0.024730485 -0.68533987 0.0014758483 -0.7307601 1.2071824 -0.47498477 -0.11758226 -1.0287478 0.1416394 -0.35654444 -0.10823324 0.18445963 1.7893485 -1.2032568 -0.7422999 -0.011571924 0.90464497 -0.4568271 -0.48350942 -0.3113652 0.4420576 -0.464978 0.5630264 0.07632153 -0.5631747 0.7676766 -0.21719494 0.6359393 0.1660313 0.26665977 -0.7124855 1.3633485 -0.25871766 -0.87310994 0.7722514 0.41118616 -1.0997005 -0.343197 -1.2849061 0.17233956 -1.0369961 -0.61191523 0.0873713 1.1879088 0.24751835 -0.04712452 1.0439297 -1.1414835 -1.5593781 0.025242193 0.62540567 -0.009325191 1.1220924 -1.0583918 1.1203188 -0.025844574 0.5489808 1.8632342 0.095466614 0.86476713 2.0008624 -0.56141114 -1.6768965 1.6103284 0.70451283 -0.092974156 1.0176 -0.3434385 -0.64292985 0.17515141 -0.6954739 0.86049294 0.8778736 0.4543078 -0.8262305 -0.71165955 0.19768825 0.25995606 -0.6043601 1.5346701 -0.14946468 -2.7996595 2.316825 1.2260567 -1.3186606 1.1538827 -0.23989329 -0.34977752 0.22624642 0.50362587 0.8816152 -0.2767108 0.47247076 0.11771978 0.9303589 -0.15336864 -0.15635672 0.02693928 -0.81605506 -0.15399334 -0.8158566 0.9792048 -1.6068166 1.1422203 0.11215301 0.29939938 1.1179934 1.8613937 0.5469684 -0.2518754 0.71288383 0.29676047 1.242902 0.09211776 0.9452938 0.055995032 0.16299318 -0.5803368 1.6700132 1.1311401 0.33419257 -0.21806598 -0.42585856 -0.7960515 -0.4177376 0.9055306 0.06396039 0.8839605 0.7800378 -0.025265826 2.1053395 -0.24632074 -0.9335012 1.5780153 0.6907828 2.371385 1.8992612 -1.7800386 0.3792961 0.3763516 -1.8702364 -0.2643636 -0.18348247 -1.0208272 -0.024654537 0.22477823 1.0700991 1.7348617 0.7056741 0.76237506 0.2037696 -0.39520147 -0.85249 1.3092537 0.6052472 0.27258277 0.4291614 -2.475803 -1.3338902 0.8831086 -0.99901915 -0.4223789 0.98473585 -0.057599172 -1.9033341 -0.9060277 0.24301493 -0.4543769 2.2816105 1.2961135 0.3384941 0.91250026 -0.306542 -0.5544595 -0.17440554 -0.74506223 -0.46510798 0.76839304 -1.1996782 0.48470202 -0.021198962 -1.0465518 -0.028336506 -0.89873016 1.765751 -0.1579448 -1.1550913 0.77044797 0.28827515 0.5844898 0.977708 -1.303303 0.9631399 0.743002 0.3166812 -1.085478 0.38922864 -0.8927495 -1.0324857 0.9876361 2.1072288 -1.4339101 -1.2902707 0.8372057 -0.010240354 1.0526284 0.94033206 -0.79861176 0.63386095 -0.75006515 1.5554245 0.3118809 0.4934285 0.2676779 -0.1751301 -0.775418	Arsonate(1-) is the arsenic oxoanion formed by loss os a single proton from arsonic acid. It is a conjugate base of an arsonic acid. It is a conjugate acid of an arsonate(2-).
21158452	2.0610924 2.309276 2.8991625 -3.514159 -4.7010694 -6.5358925 0.4725827 2.774333 -1.967775 3.6538577 3.9204006 -2.3777196 1.5374113 -4.2392564 -1.1567414 -3.7973695 0.22584249 -0.023072109 -2.712144 1.8066821 -3.509966 -6.364179 -2.638541 -6.17588 -2.6551094 2.171836 3.979261 5.2913494 -2.6067698 -4.9902806 -4.350437 -4.7685905 1.0824486 2.3701954 2.7391362 2.9826825 -0.53480166 3.9715078 1.6381642 8.543666 -3.104953 0.18997657 1.1666188 -0.11308245 -2.317597 2.8708894 0.17442252 -0.6803637 -3.6452992 -0.64381576 6.9292903 0.20405315 2.0948176 4.406158 3.8282588 1.0243405 1.0182527 -1.4190466 -0.39105767 -0.2627984 1.6872346 -1.2968109 -1.1385183 0.7424979 -2.6202137 2.9161391 2.9152865 0.82220775 3.3508816 -1.6620739 4.2057295 3.8489678 -6.014652 -2.0431612 -3.867812 -3.2627351 -5.3102393 -1.1016793 0.06402063 1.6162093 -3.585397 -6.0302205 -2.215214 0.92030466 3.3665497 -2.0569627 -3.6173952 3.4133027 -0.71869415 1.3402737 -0.3553918 1.8531835 0.6550927 4.1429987 -3.0129309 0.87198776 3.112322 -3.3376753 -3.2484937 -1.1883157 3.5968838 -2.1838272 -2.7659032 -3.5537562 -3.6508777 -1.6084459 -2.245047 -2.8656824 1.3026588 3.900734 -0.1514591 -0.7110932 -4.49758 0.3827733 2.646255 0.68984514 1.8365992 1.2882403 1.9806212 2.3247848 3.386439 -3.3030634 -0.70829546 -2.8144915 0.21611989 -3.808864 5.2992587 4.7530556 -0.15678833 1.3218852 2.9262998 -1.0585392 -5.4132037 3.4512622 3.0116 2.1955006 0.63961977 -1.206952 7.9493732 1.013651 0.7665716 -0.34834024 -1.5049448 5.2340174 5.4984546 -7.0507483 -0.2727789 3.158255 2.2534528 0.51628643 -0.91431767 0.5325568 -2.9173331 -2.320467 1.8432789 1.1195749 4.8457375 1.3255876 3.8971455 -0.8238716 -7.608714 2.7690303 0.6557842 -3.6861985 1.0009599 -5.9958763 4.610033 4.309558 -4.92814 1.5826445 -0.5356872 3.0432763 1.9141027 1.4240253 0.66417533 -0.8339799 4.206155 4.678114 0.9327228 -4.629367 4.6994843 -1.4627398 -5.030686 0.6746157 -0.23701906 -1.3003929 -5.831538 2.0021152 0.7874513 1.6019946 5.0196166 5.584343 3.0031393 0.075100124 -4.3585515 1.6275761 5.025205 1.0875795 0.24576752 -1.6709516 -6.568524 -0.78237253 1.2855735 4.874541 -1.7196913 -2.6500406 4.326731 0.933387 3.3577974 3.1341345 -0.6674505 0.006408863 1.3944405 -1.1099664 5.632668 -1.6753474 -4.6591973 -4.0136623 3.5124502 1.7291667 1.629392 4.652936 -5.2719355 2.856418 -6.2374268 1.3076711 0.9392986 2.558221 -2.7883465 0.41994455 1.0868924 3.3742404 -3.9214492 -2.0987039 1.4908702 -1.0295216 2.7864497 -3.5738413 -2.671618 -0.840369 3.4978929 0.4940385 -2.5165265 -1.3834004 1.8030525 -3.480785 0.13071719 2.5951188 -2.6330278 -0.04669389 4.973646 2.1526973 -1.7926058 1.2136306 -1.5015485 0.31544134 4.042108 -2.4597147 1.3650141 -3.5569687 1.1962942 -5.9773927 0.35294035 -2.2844932 -1.5290657 2.007638 1.0756681 1.1821833 2.9855158 -3.3503633 -1.9120963 2.2476315 6.0540047 6.3365054 1.7574155 0.26801962 1.1646674 -1.5905498 -3.4214563 -0.7161055 -3.4824395 2.1637025 -1.3581021 -3.0443616 0.819311 -0.6112635 1.8081405 -0.23222944 0.3766527 0.037207603 8.87257 0.5402676 1.191039 -1.6311214 0.06425827 -3.2661915 0.60446954 0.34109372 5.8743834 2.5418406	(1E)-4-oxobut-1-ene-1,2,4-tricarboxylate is trianion of (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid arising from deprotonation of all three carboxylic acid groups. It is a conjugate base of a (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid.
12734	-0.72497976 -0.12429997 -3.1856902 -0.6635515 -4.9365044 1.2502794 0.40889692 -1.2087462 -2.1309626 1.1143935 1.5500078 -3.5510874 1.8480394 0.6626612 0.38906407 -0.9576412 -0.1804475 -2.625248 -4.770774 2.1333513 -2.9122224 0.112136826 -0.97619075 -1.693604 -3.4086707 -1.06841 -1.1989415 3.4335413 -0.48717308 -4.1678047 -0.2342695 -0.5836538 -1.3633496 3.232824 3.6998777 0.5436382 -0.8046557 -0.4016949 0.55321664 -0.27616978 -0.55414104 -0.026424918 -1.3847542 -1.0637035 -2.1828058 -1.2632937 2.7921937 -1.5898283 0.018108264 1.1871449 2.9876127 -0.21974391 0.0064319447 1.1351211 1.4622195 0.7790936 0.4363293 -1.0013963 -0.53438824 -1.4333688 0.1798242 -2.7064838 1.2810165 4.726386 -1.211209 1.5153843 2.2878892 1.4341127 -0.6304889 -0.6389141 -0.49115616 3.2616765 -3.8607423 -1.5615922 -1.5041511 -0.52654284 -2.478424 1.7548358 1.1514944 3.9516215 -0.77502567 0.6522842 -0.9753195 4.71819 -0.26785576 -2.43202 0.49686116 -1.5248253 4.9143443 -1.6678799 -1.5463805 -1.5672529 -0.99724466 0.059474155 0.032482497 3.107702 0.92581344 -0.37828138 -0.8202793 0.90358365 1.0070717 -0.68515766 0.037288215 0.1525511 0.6720559 -0.67381936 0.0004180558 0.023985341 -2.6885118 2.0333533 -1.4402454 -0.6071431 -2.9392493 -0.6683937 -1.1614332 0.27808955 -0.1724099 0.76100737 -0.019816926 1.842619 -0.8556746 -0.1819108 0.33055273 1.0060136 -0.10422153 -1.9063039 2.5502126 3.5481126 0.86467606 0.63157547 3.5844214 -2.7411752 -3.351575 0.40660053 -1.3276042 -1.8056909 -0.6264131 -0.12921801 3.0411394 -0.2312482 -1.7345628 0.87046814 -1.0983181 0.019512814 2.3116505 -3.2665732 -3.0449235 1.6931819 -1.4061152 -0.4413181 -0.7978785 -2.6979523 -2.446397 1.9711075 0.86273295 -1.3210192 -1.1679049 2.3208523 -0.16161709 -1.4753057 0.13604777 -0.17849857 -0.3171591 -0.4278828 -0.8693238 -1.386928 2.758159 1.7011731 -0.5806661 0.109012656 -1.4891762 2.3577943 -0.6017256 1.2689668 -0.31259856 -1.4849288 1.3885183 1.279118 -2.5678635 -3.34935 0.93192905 1.0511997 0.7206307 0.9536197 0.558059 1.9782296 -2.501776 2.8127167 0.13188207 2.5141287 2.3779702 3.0377152 0.4102948 -2.1841 1.332212 -1.4190707 1.242766 1.0907632 2.429761 0.058484122 1.0274277 0.08983714 1.5635111 1.6027827 -0.17650878 -0.19985762 0.12069008 -1.985274 0.4914047 -0.6685092 -0.10182549 0.09970896 0.379746 0.37366718 0.9018519 2.1159003 -0.31232032 2.9134943 0.66236144 2.3778188 0.5968602 -2.2398946 0.5591473 -0.7813468 -3.8579576 2.2607617 -0.06077997 -0.980036 -1.4938189 1.7166252 1.975327 3.0215335 -0.41892174 -1.068361 1.8334051 -0.025575295 -1.0049949 0.35580608 0.019812757 -0.85672975 -0.27300578 -1.3768755 1.2723802 0.8206782 -0.97043294 0.026092948 1.3766934 -1.522325 -1.9749064 -0.38076636 0.44984183 0.186428 3.08878 1.3053372 0.38642916 0.79146415 0.475582 -0.12479436 -0.5366562 0.35804692 -0.020220354 1.1835927 -3.017349 0.51794314 -0.7668068 0.87412095 0.41556314 0.078878865 1.3144951 -0.73809284 -1.8014582 -1.9946104 -0.726237 2.1918504 2.5216036 -3.1253536 2.0565317 2.9156954 1.2148952 -2.0591002 -2.6587715 -0.60186493 -2.2819257 2.2705312 3.9192932 -0.32872492 -2.0512052 0.9835525 0.34204867 1.4849601 1.1868492 0.27881157 2.773383 -3.8881717 0.43053532 -2.5053823 -1.2318772 1.2717083 -0.28801385 -0.24865215	1,3-diisopropylcarbodiimide is a carbodiimide compound having an isopropyl substituent on both nitrogen atoms. It has a role as a peptide coupling reagent.
21145037	1.1833076 7.566597 2.692446 -2.8162057 -1.7165192 -7.6677446 -2.526309 3.3274763 0.36846712 2.0901763 5.2451706 -4.7567115 -2.6848996 2.345312 -0.06046129 -1.337736 -0.86479634 -0.9813032 -8.627418 3.3724754 -6.5151668 -5.510894 -3.7677143 -3.6509478 -4.0902843 2.5820065 0.71648985 2.5937717 -2.3880696 -5.618826 -0.051691767 -3.2101474 -1.6996162 3.3701866 5.560831 3.5434875 -0.8520795 4.8388777 -3.0734022 0.970768 -4.319291 -0.85379773 -1.7611166 -3.0539918 -3.415419 2.4887252 1.7035725 2.091332 -2.2974324 3.1213367 6.299398 0.0063247904 3.4935334 2.1843982 4.4496245 -1.0056326 2.0905678 1.4520167 -3.7607954 -3.0453398 1.3024583 -5.00277 4.1495414 4.5508733 0.01662603 0.11542389 3.5572207 -0.4539588 -0.14199494 -0.030826543 0.783659 4.1860943 -3.941107 0.6982238 -2.6180184 0.35166913 -4.411836 2.0781438 1.110317 1.6499761 -2.3556619 -3.9747877 -0.30079803 0.17689101 1.1392022 -2.9424386 5.5867715 4.199027 6.186733 0.17578599 -0.9939134 -2.600798 0.6145772 -0.66291004 0.022079516 4.255207 3.1579463 0.82779026 -0.054034814 0.7815546 4.5832944 1.7101588 -3.8100843 -3.506465 -1.4498577 -3.6495578 -2.2217977 2.7760956 1.7282028 1.9131126 -3.258087 -3.6700516 -2.7803063 -0.63716006 5.2117424 -0.28110456 -3.3689487 -0.16439077 3.3733752 2.6266806 4.6197433 1.8428048 -8.599949 0.57260704 1.7745454 -3.5161421 5.061468 6.9710503 -1.5880419 2.915938 2.6454268 2.3911414 -4.0919 3.0692954 6.3211355 -0.7600469 1.5908575 -0.6138117 8.367277 0.7365326 -1.7984455 -1.0041815 -0.29831898 3.4864624 7.1813817 -6.3559794 0.4688789 5.7103906 -2.4748766 1.4726555 2.5022795 1.2331722 -7.4280534 -0.230768 1.3129715 2.1378794 4.4794536 5.6603265 6.031284 -1.556989 -3.6616137 1.0024371 -3.2446904 -2.9162424 2.3966668 -1.0723047 6.7318435 -0.6313542 -3.4066818 3.3211474 2.2834697 6.04964 2.5131078 -3.1902664 -2.9599297 -0.05435109 7.893801 5.8312078 0.8236995 -4.966037 -2.7855446 -0.24713857 -4.685724 1.001469 1.532565 -0.67475533 2.1080794 -0.22777551 3.5500574 2.1965265 1.9914128 5.719114 0.4970764 -0.710629 -0.5121237 1.5864815 2.2914014 1.0814449 -2.5192723 -1.3862422 -2.7650867 0.59956086 4.043924 3.4746656 3.8932905 0.62664247 -1.5905037 0.5825114 2.7523365 2.464516 2.7198944 -1.5398737 -1.0297625 0.86370826 -2.574037 1.8863797 -1.1325499 1.9188695 6.2024345 -1.4651568 -2.0923376 -0.7587166 -0.09735198 3.452131 -4.485123 -2.783748 -1.763149 1.5681131 -2.912703 2.0477731 0.07576117 3.093868 -1.0801307 0.3556899 2.4745364 -3.8349252 3.844251 -0.92415726 -3.2369094 -2.2823818 1.0252796 -0.599258 1.2233734 -3.1817107 7.5424023 1.5600948 -2.558127 -0.31171125 0.64404905 1.9649125 3.4064374 1.2940735 0.9848195 2.3209295 0.7624049 -1.1525617 1.0459236 -3.9631295 -1.6501702 1.4740058 2.1600893 -1.6318623 1.1874522 -1.1153291 2.0628598 -0.030355066 1.1860174 -0.3496975 3.8085835 -3.5979333 1.955942 1.2371889 -1.1758851 -2.7992325 7.118427 6.610409 -0.34621686 -6.1385484 1.2853003 1.9163567 1.6982517 -1.0654341 -1.6127198 0.38895512 6.567033 -2.3469718 -0.96539044 -0.30276847 3.9240222 1.2556283 3.8917863 -0.4163345 5.436528 -5.6341248 0.4073437 -4.3861523 -4.285964 1.7962409 3.1575534 3.461432	Xylitol 5-phosphate(2-) is dianion of xylitol 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It derives from a xylitol. It is a conjugate base of a xylitol 5-phosphate.
644073	7.6162944 2.8613372 -1.2679379 -2.0003178 -8.168035 -2.8922827 -5.5843773 -0.77538216 0.87805516 8.295396 9.339292 -4.998607 0.4314279 14.247866 3.6800168 0.91774046 18.674067 0.37312162 -10.178424 6.78603 -5.66269 -5.8054886 -7.611553 -5.6995764 -8.526803 -0.6769128 1.4457248 19.734434 -4.0933547 -3.1959276 3.8946311 0.49911103 2.467485 10.961533 9.507029 -0.07888082 3.5215409 4.7874813 -4.2204957 -1.4158118 -5.8934984 3.3341637 11.022722 -5.729874 1.4280896 -4.480413 7.568092 -6.156849 -2.7263243 5.411064 7.322381 -5.1624303 5.261853 0.37966132 -0.3782785 12.096907 -3.4412713 3.7717876 -3.013769 -2.6543097 7.7182436 -8.688452 -3.1955686 16.324747 -0.6565779 -6.2143307 2.1691842 2.3862405 2.7669096 0.16647024 -5.3457446 1.9212896 -4.400756 1.6959562 6.1634183 -3.4530077 -4.122628 14.539498 8.866344 7.8626294 -2.7837284 -1.3786197 0.9448556 9.486499 3.0009272 -9.002344 3.9974682 -5.8256826 17.338451 -6.3707027 3.05955 -3.6713889 -3.1283686 2.8875859 -2.414872 8.994945 -1.3909614 3.8708065 -3.2777705 0.73333204 1.9874725 -8.938572 -6.685366 1.2426918 6.165468 5.716329 -6.0154123 -6.477 -2.1563885 10.891517 -6.7304463 0.12891743 -0.55786616 -4.003664 9.368891 -5.4100733 -0.63736725 -0.94312733 5.5863104 8.339437 -0.15148936 3.6364477 -4.0298758 -1.3960581 8.388499 -13.704648 10.349443 5.7676597 -2.192973 12.343101 2.7383 -1.3575437 -14.714243 4.3497396 10.9285 3.4978085 3.632651 5.064417 8.46013 7.829445 -9.301172 -1.5836017 3.191239 5.0912595 5.656946 -10.006939 -9.469896 8.255314 -5.7455297 2.770039 -1.1871386 -2.7777977 -10.260654 6.051465 0.5943876 0.6616248 3.200095 5.4267135 6.528624 -5.4950914 -5.9829183 0.37808573 -9.094836 -4.6320753 -7.505161 -1.5406218 15.987341 8.676354 -7.303966 -5.7492943 1.1524489 6.1927924 3.4820786 -1.179805 -1.0873715 -2.8562207 2.0535975 9.240887 -6.215534 5.7228985 1.9841675 0.5901483 -8.073174 0.19064292 5.386764 -2.6981542 -3.0208626 2.8442667 -0.09814753 3.2907147 6.250586 2.1956418 4.254137 -4.385348 3.3282075 4.3722005 5.7725368 -5.655166 3.8180997 5.124242 5.67398 -1.4088495 4.8653884 6.0494156 2.5940704 4.9533715 2.0220733 -2.82089 2.7548687 5.4518204 3.0319831 0.48599812 -3.6282954 -4.4982023 4.3910885 3.5550592 0.12410593 -1.7166545 0.26173097 4.490195 9.302146 -10.590317 -3.8724537 -1.9334182 -6.7144938 -9.208407 -0.6588344 -0.513541 2.987474 3.422476 3.515132 4.0054393 6.1026354 -0.73540175 1.3565032 3.9011464 -0.4134031 3.4439437 -2.2098289 -9.188463 -2.1942706 -4.9899044 -6.074949 0.43816927 -4.6362734 -0.38978568 1.7580439 3.3756282 -6.109961 -3.5162609 3.7978 8.067029 5.621275 3.1389 -2.6840417 4.5494447 2.6428604 -8.220775 0.5308934 -1.8492415 -6.9740715 2.2496238 -6.7533493 -1.0513357 -7.860177 -5.735933 0.9105909 -2.164585 7.1679792 2.8137674 0.70164454 -4.4038486 -3.2633858 10.820527 11.106565 -6.0262923 -3.6997838 3.660625 -4.728979 -4.8923864 -16.264929 -6.0972605 -11.655882 4.322426 4.4085693 -8.998163 -9.026269 -1.6664973 11.291328 4.57576 5.0503163 -2.0981457 18.49258 -1.5881819 -1.8303198 -14.772838 2.3227706 -1.0934876 2.6620822 7.1126533	Buprenorphine is a morphinane alkaloid that is 7,8-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-hydroxy-3,3-dimethylbutan-2-yl group. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist.
21801554	0.606637 0.94800496 0.6021287 -2.812349 2.40927 -3.372019 -1.8492961 3.6190922 -2.804795 2.6565475 4.945717 -4.451414 -0.31418505 -1.1594119 0.9858532 -3.8032427 -1.8512506 0.95895904 -5.5343204 0.6781584 -5.245995 -2.598611 -0.050160676 -5.9080935 -0.49519122 2.3734019 0.9934003 3.019261 -4.633186 -2.8331048 -0.77936006 -2.7092824 -1.2333834 4.24675 2.1623852 3.5006309 -2.5957057 6.440944 -1.4926072 2.5199633 -1.3769224 -4.049994 0.65321493 0.81904864 -5.032245 0.20021792 1.2696173 0.09418847 -1.4967601 4.413163 3.0071394 2.539092 3.8551273 3.5274127 0.8398166 -1.7280043 0.13700393 0.08474207 -0.7147328 -2.2523267 0.94415116 -3.3931808 1.0907856 3.258594 0.79234517 0.36318097 0.69500506 -0.02372533 1.2080821 -0.6119119 0.51880354 -2.4049432 -1.8592277 1.930655 -1.457581 -1.2703147 -1.6954575 3.35097 2.542164 2.0431876 -2.1313572 -1.899549 -1.3794467 3.7174451 0.7650345 -0.5217808 -0.87462676 2.0390232 5.9774723 -1.6848091 1.2687413 2.7028403 -0.14297542 0.7565423 0.24888343 0.22566278 3.433427 -1.3575104 1.6780105 4.358128 -0.46276578 2.7809327 -3.2496102 1.48268 -2.8422637 1.7946886 -0.25971127 -0.6830264 1.7592286 4.158804 -6.414437 2.057404 -2.2918968 -1.7066298 1.3734787 0.4091262 -0.050018243 1.9487451 0.88450694 6.5807977 6.428764 0.84690946 -3.848029 -2.529692 2.522081 -5.305316 4.5308957 2.6934497 1.1037201 3.8195317 5.4505963 -3.4412465 -1.422097 3.329944 2.075057 -1.5098953 3.780942 -0.4069736 5.3604183 1.1778982 -3.5692098 -0.115202606 0.09343064 1.5326576 6.248734 -4.8714094 -3.281341 5.7012973 -2.8454258 0.071995884 2.6629047 -1.5443964 -0.43579602 0.11770867 -2.268567 0.7297621 3.0287485 2.6570492 5.6722064 -0.16802396 -3.8543878 0.26769552 -4.495918 -1.5358979 4.3745627 -0.97915834 2.5493164 3.3968308 -3.8942213 1.9446746 3.2615755 4.260164 0.3208733 0.44595587 -0.9532312 0.34719968 6.973721 4.6250825 -5.0937824 -6.1476192 0.7153604 3.195324 -2.2980387 1.2340461 3.2177665 3.1563299 0.121536754 0.6283526 2.5488234 3.6097913 1.9813546 6.4173946 -0.06293538 1.3372021 -1.2609568 -0.9150279 1.9374353 2.9455407 1.3130949 0.035138935 -3.4848216 -4.2077703 3.426756 4.2569594 0.342076 -1.4802788 0.22967932 0.8175058 0.7354949 2.5511217 -3.866212 -0.26315776 1.4477587 -3.035266 1.0457094 -0.10298894 -2.5080862 -2.0647943 0.9715283 -1.613663 -2.3547661 2.1256037 -3.8281705 2.488483 -6.179751 -0.97231466 -1.4545319 1.0422415 -1.3462528 2.8254542 -0.95848346 2.4782977 -2.420354 -0.81758976 0.60730135 0.69046134 5.112432 0.3271939 -2.1204958 0.15433352 0.5337405 -1.5873272 1.1743438 -0.93993115 0.94721997 2.2028947 4.1731215 -1.9830031 -2.223303 2.4361525 2.4282959 0.8009784 0.79096353 0.63586444 -1.80026 -1.8448553 2.6316535 -3.241058 -2.0051441 -2.530376 2.1266012 -2.7698321 0.15971479 -1.0337564 2.2859113 -1.263843 0.5707953 -0.7072077 3.7096977 0.78090113 -0.7840519 -2.5514784 1.5087206 3.634035 2.4413886 2.7481236 -0.5747525 -2.0577054 4.5718226 -2.0094078 -3.2234194 -1.4514974 -2.0690107 0.8516586 7.127926 -0.19849136 2.790856 -0.6593719 4.454892 2.435952 6.747544 -0.2802458 3.8162117 -0.49393353 1.0708203 -4.13515 1.0836655 0.53245205 3.099663 2.4937727	Octylsulfamate is an organic sulfamate oxoanion that is the conjugate base of octylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of an octylsulfamic acid.
469588	3.6137266 11.021056 -2.1187935 -2.3975656 3.525765 -9.230852 -7.62512 7.5100718 2.2645872 8.067987 6.334474 -9.396622 -1.6949371 10.307239 3.3317106 -2.3126903 3.893573 -0.385683 -14.69489 7.486352 -9.0765705 -6.3741364 -11.711539 -3.7684639 -8.035816 2.018134 -0.9745728 8.167593 0.25992832 -6.169364 2.016922 3.357364 2.7228441 6.4065194 10.420881 0.67427766 1.6677151 5.7972355 2.6354177 -5.132246 -4.363564 3.2695868 0.8784364 -1.4555913 -5.9690647 -1.307814 4.823354 -1.8691998 0.36548463 4.064722 7.651787 -2.8502061 5.63118 3.3290188 5.0761175 -0.7127835 -0.5724093 -1.8312168 -6.56218 -5.1039977 3.6532252 -3.8493874 4.048359 6.4167233 -4.5873685 -0.51607704 -0.5159553 3.2364287 1.477698 2.2163823 -1.4874454 2.840275 -9.303558 0.46402767 -0.28005683 1.6287014 -4.5890174 7.7619834 3.3851976 4.1897273 -2.7783525 -4.195678 2.0518124 4.7515764 -0.94003123 -2.4553373 6.6910753 0.27138627 8.009186 -7.1388016 -1.6814352 -3.451608 2.0721223 -0.39923406 -2.7736504 1.330709 1.6862974 -2.6122468 -0.74127656 -0.9676535 1.4276482 -0.97800195 -9.153221 -0.021221533 4.9849124 -1.5469999 2.6588273 -2.233585 -0.9531146 8.794409 -6.6557665 -2.1020148 -1.8862308 -2.203329 10.51501 -5.550861 2.2487035 1.8111008 8.612017 6.2684135 6.96674 -2.108271 -13.637568 -0.0184149 8.345036 -6.941475 16.87719 4.937824 -3.1802018 8.20637 5.454863 4.1093154 -10.696721 8.828166 14.369574 1.2461022 4.8194146 0.43231955 8.757078 9.072841 1.3471167 -2.8215408 1.2875935 7.2270803 8.110343 -4.464738 -5.0549064 11.976788 -11.985171 2.5658836 7.888114 0.08438356 -13.129583 -0.07988517 -2.659217 0.70736724 10.433473 7.194175 7.131959 -6.66417 -4.3136916 -2.8781657 -13.134054 -3.848955 0.3478976 -8.695486 15.2921 3.9743476 -3.9550927 -2.6476748 0.27207237 -2.330062 9.2903 -4.4156866 2.6925483 -2.64311 2.6004133 0.19239639 3.7761364 3.8056886 0.9786274 0.6232208 1.1134721 -2.5825584 9.897346 -1.7319498 -0.16215867 -2.1532948 -0.23839399 -2.7256904 10.624076 0.641465 -0.4334604 -3.3828957 -3.300798 2.4354768 -1.6067936 -4.1595182 -0.8618832 0.18993072 2.7882996 -5.5454793 5.437064 6.116375 2.8271573 5.322597 1.8150637 -4.621559 6.772419 6.383538 1.1496524 5.715298 1.1659217 6.6590543 1.5982715 6.875025 1.2114727 3.260631 -0.9262038 -3.211806 0.72731805 -14.657628 -4.7583804 0.592088 -4.909007 -5.4335246 -1.1653895 -5.922189 1.7464252 -2.4751842 -2.9697583 4.1082773 0.36271557 -1.9204435 -1.5215936 3.1410384 7.08813 -0.5221843 1.5195215 -2.88644 -0.1968828 -6.4057093 -4.3885417 -0.20383194 0.9316607 -1.6833068 0.14063282 -2.240202 -2.0111973 -3.5997088 4.7587404 3.5305617 5.147251 1.2619271 -0.164702 6.0769205 2.1536026 -11.428311 -1.644363 -3.0179522 -5.337624 -1.4696602 -4.940785 4.0151505 -2.764795 -2.3563614 0.60727215 0.051791623 0.878546 2.569614 -0.29496697 4.474721 3.037631 -3.2518907 12.473238 -2.5016563 2.9092627 -6.4761405 -1.4221408 -0.0020657033 1.3889605 -6.0558434 -0.38350636 1.5494289 1.5539458 -7.572331 -1.3887608 -3.6218781 1.0661376 -4.549414 0.6734909 -3.6700952 7.204999 -3.8978698 -0.32179132 -7.300879 -0.47727075 2.4818041 -2.3303475 2.9571133	Abacavir monophosphate is the organic phosphate that is the 5'-monophosphate of abacavir. It has a role as a metabolite. It is a member of 2,6-diaminopurines and an organic phosphate. It derives from an abacavir.
9576738	-6.2797847 4.5808306 0.37421185 1.4789917 2.154282 -16.352936 -3.0272665 -0.75788736 3.7047215 4.733044 2.6638982 -8.497443 -2.3704572 11.35121 9.078894 -2.9282506 4.0995517 -3.401209 -21.232168 11.678913 -6.688975 -7.6929274 -4.4455147 -8.228498 -4.0263824 -0.12997697 -0.6979127 8.953042 -5.3801246 -5.65228 -2.993011 -1.3855103 3.7248664 7.8009534 8.394864 4.4339614 -4.104362 8.550858 0.24680156 0.80494833 -5.170203 2.2855396 0.6532666 2.964975 -4.006878 -3.9994173 6.8728266 -0.48393154 -1.6712954 13.936797 7.139279 0.038838506 10.115033 3.8363867 6.6816015 0.14166906 -7.0609226 0.9902279 -4.527891 -3.158109 0.41265506 -6.144848 -0.9429811 4.7964125 -6.4147534 0.5258752 -1.0878184 1.9526471 -1.1753831 -0.80451876 2.1561756 3.2177417 -4.269361 1.4666569 -1.8362819 -4.8768053 -14.143162 10.319933 3.8909297 9.127463 -0.9406456 -5.313129 -1.6179476 4.178217 -0.33128393 -1.1494586 3.1756444 0.41574785 7.917552 -2.3344421 -1.7522551 -1.6925299 -1.4142262 3.585272 2.3981001 -1.6281776 6.339111 -0.21762176 -3.8360372 -1.3655291 -1.2025036 -0.6109426 -11.998733 -1.014302 8.258174 1.9041173 1.1438965 -3.8027146 2.8633707 4.3629584 -7.8550754 -0.029024139 -1.6946058 -3.6262152 9.458082 -6.3330817 3.1301765 3.4694111 4.8779254 10.384557 7.9034147 0.99007684 -9.385899 -4.585105 9.150469 -12.881853 12.488402 5.479062 -5.5019374 8.08751 5.794691 0.7056231 -8.617524 10.943872 12.818605 2.205794 2.274755 -6.29482 8.332402 11.496428 -9.627036 0.39477906 1.6574553 4.2068768 21.29937 -5.342082 -5.7075925 7.691609 -10.608211 3.9503744 10.290531 -2.363846 -10.839643 1.5584977 -0.816915 4.7854013 11.015222 3.45085 11.8348465 -6.6382904 -11.350432 1.9517375 -7.182629 -1.5245283 7.066046 -5.038893 19.076982 6.4604883 -5.8639245 -2.2899954 4.0378113 6.6904726 8.173824 -2.1852822 0.70517397 0.7477486 10.6669235 9.274137 -4.0106792 -3.4610956 1.6563212 3.2372265 -5.7319574 -2.1668353 5.4895434 -1.6718837 -3.3255236 -2.358281 2.8003037 0.35904673 9.67764 3.287428 2.7756417 2.79704 -4.676041 3.6364067 3.6716237 -0.07948694 0.6010935 -2.1566396 -0.23205788 -10.8293705 7.6881213 7.5968447 3.3064234 1.0951205 -1.5337155 -1.2669151 5.5560613 7.50026 -2.63837 4.4224486 -2.919266 -1.9009613 2.5464516 6.4496264 -3.7264607 3.0049744 0.9695688 -7.3903766 -1.9442523 -5.435147 -3.4697452 4.0753164 -9.135402 -5.988387 -0.8040368 0.43767858 4.7060356 0.48542726 3.1312888 7.9699917 2.4385629 0.96122926 -3.5301807 -0.30969945 5.9313564 -0.1618241 -8.456808 -3.467756 0.65488267 -6.865483 -1.4714768 -1.9917347 2.7992125 -0.0050741583 5.6092887 -6.455668 -3.3411798 2.1015358 1.7483816 6.904206 -0.32475263 1.765149 -1.6496214 3.6720207 2.8408618 -13.676341 -2.711009 -1.9968045 -2.9644966 -6.7490726 -3.32636 0.29850262 -4.6735578 -4.63216 3.6957183 4.974286 4.97922 4.21892 0.68549675 -3.3024406 0.6461075 12.382356 15.579458 2.357155 4.1349764 -0.9387744 4.893329 -2.521734 -6.978004 -7.4257526 -6.6686034 5.607633 11.495741 -9.829369 3.5806031 -1.5483208 12.986043 2.7399502 7.753703 -2.960955 14.464568 -3.5022004 2.9633799 -6.8219495 -0.5388574 -0.1748352 9.154071 4.969882	4-methoxyglucobrassicin is an indolylmethylglucosinolic acid that is glucobrassicin bearing a methoxy substituent at position 4 on the indole ring. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a 4-methoxyglucobrassicin(1-).
3291	1.1096277 2.9613903 -1.8193132 -0.07657373 -2.6460474 1.045835 -0.7359534 -0.095195785 0.2871077 -0.1427903 1.8609579 -2.2693896 0.77568233 3.8381443 -1.3078451 -0.96468073 3.353408 1.8291364 -3.134248 0.5038595 -0.46577603 -2.5888188 -0.5015612 0.24266106 -1.622191 -0.8166519 -0.9347386 2.3129306 -1.0633938 -2.628606 0.011262916 -1.886681 0.014929146 3.2338457 2.548674 1.1800843 -0.9016005 1.218289 -1.6335524 -0.0847515 0.2969463 0.34604833 1.3165113 -3.428774 -1.9591339 -0.30659956 -0.00045216084 1.0604794 -0.1863123 -0.311196 3.136277 -1.2221935 0.4409947 2.787303 -1.7533861 0.98933387 0.40427062 -1.0991938 -1.0511577 -0.39910555 0.95786214 -0.46366093 -0.8933384 3.4204392 -1.2021346 -0.5210295 1.7373753 3.3843174 -0.7300841 -0.015281111 -1.4181381 -0.07519716 -1.9669529 -1.761238 1.8869078 -1.7679758 0.30367514 3.0950356 2.7487142 3.2884681 0.24650341 -1.623991 -0.098419964 4.1144733 -0.05633257 -1.3135883 0.9017099 -1.1373273 3.7472758 -2.3064382 0.5216781 0.94280607 -1.071739 0.092666775 -1.8694433 3.5992668 0.62121505 1.2131422 -1.4499261 -0.28594398 -0.6229237 -2.905392 -2.690074 -0.14228606 1.5782381 0.69029856 1.0247625 -2.2878518 -1.7772732 3.1836846 -1.909936 -0.81004155 -1.1122688 -0.79748094 2.4459267 0.32741097 0.28456724 -1.7450508 1.823962 2.452079 1.0686774 -0.31666413 -3.6212952 -0.7954898 3.6896431 -3.4181573 3.952452 1.130656 2.239473 3.499492 2.193548 -1.4772363 -3.2739058 0.35131627 4.6682086 1.4610966 2.4121122 1.6195782 2.851441 4.308973 -0.71429414 -0.8128232 -1.4352148 1.292914 1.6647737 -0.9371126 -2.8205554 2.596915 -0.68551266 -1.0050929 -0.9433514 0.5562199 -6.4015446 0.17001256 0.4475056 -1.8771063 2.6566703 1.0652769 1.1722369 -2.38656 -0.55391455 1.3987094 -3.8801959 -0.6929819 -0.1214394 -1.0173794 3.5538232 1.5718644 -3.1513658 -1.993579 -0.17399934 3.0891132 0.8991341 -1.1788948 -0.83436847 -1.4057631 1.0990573 2.4180264 -0.41361928 1.5545845 -0.78391486 -0.18429595 -2.6081707 -0.32898673 1.8525981 -1.5469964 -2.9824097 3.8311815 1.26243 0.3462252 2.6263728 3.2991865 0.60225767 -2.0470374 0.009184629 -0.053081796 3.1473057 -0.81093234 -0.42290062 0.72377956 -0.12466824 -1.778709 1.0299591 3.2838655 0.43472213 1.5297397 2.3380702 -1.9367238 1.5937532 1.4540606 0.77430665 1.6965941 1.4839164 -1.4605283 3.1014702 -0.83259964 -0.61953044 -0.40409708 -0.5363169 1.1707591 1.6724912 -3.0939853 -1.2873756 -0.85067177 -2.8259764 -2.2159343 0.677634 -1.6571105 -0.029628925 -1.0097225 0.6315036 1.1414924 1.0047374 -1.5186532 0.49045727 0.24216607 1.4201758 -0.23759176 0.5006439 -2.5296278 0.009880893 -2.0000246 -2.1931365 0.8047668 -1.0998019 -2.5300596 1.5146177 2.0884218 -0.80688554 -0.58099073 3.2059813 1.0538251 -1.0535028 -0.28397667 -0.7157583 0.8851973 2.3393352 -1.4113425 0.98747253 -2.1005864 -0.84932274 -1.2612791 -3.857519 0.58952546 -1.5467216 -1.0354642 0.9097688 -0.41852534 2.000592 -0.9947337 2.1474435 -1.1077784 -0.630175 3.826122 1.0905226 -0.22866526 0.73877317 1.9947529 -0.6560098 -2.8342962 -4.3350163 -1.7089303 -1.9684166 1.7237225 2.1159747 -0.77761877 -2.337384 1.1374482 2.678761 0.7982873 1.3062229 -0.21459877 5.0935473 -0.14510588 0.27997148 -2.8838756 1.6086144 -1.8819206 0.38471574 2.4128852	Ethosuximide is a dicarboximide that is pyrrolidine-2,5-dione in which the hydrogens at position 3 are substituted by one methyl and one ethyl group. An antiepileptic, it is used in the treatment of absence seizures and may be used for myoclonic seizures, but is ineffective against tonic-clonic seizures. It has a role as an anticonvulsant and a calcium channel blocker. It is a pyrrolidinone and a dicarboximide.
12441	-0.1347426 3.7984314 -3.5199294 -1.1258146 -0.9035087 -7.342227 -7.458382 -0.44834998 0.3928659 0.5761866 7.0549006 -7.792205 -1.1636353 14.215496 5.2393503 0.8852159 7.9267473 2.0336943 -9.369807 6.893713 -2.1086566 -3.7981327 -3.3175285 -4.7074795 -0.4633394 -0.39809796 -2.5469298 12.993411 -0.65095246 -0.84219193 3.986331 -2.435231 4.9896398 4.682052 2.686505 1.6418358 1.4046959 2.6476953 -0.78452 -5.157921 -2.454678 1.8426019 1.03209 -5.65451 4.117078 -6.3224554 8.117762 -7.7394214 2.7041512 3.6871781 4.719386 -3.3776994 4.765078 2.871307 -1.772156 3.861227 -6.298797 -1.8232546 -4.8204656 -2.5572665 -0.90642744 -3.0226016 -4.9151535 5.608602 0.6638273 -2.957498 1.1015748 2.7493382 -1.2744627 3.4116943 1.2977707 -1.2041907 0.93900895 -1.5066037 0.92539704 -3.6268103 -7.5557947 13.183198 10.133837 7.3592267 -0.82862103 -3.904789 -0.9148728 2.9327955 1.4768963 -3.9298036 -0.20533681 -7.6574287 13.358323 -5.6993637 -1.5798959 -4.557451 -2.365655 -1.5313162 -1.3436244 5.1368256 -1.9798862 1.9409374 -3.2168152 -0.5043762 1.2039177 -11.350662 -8.804998 -2.8663776 6.2856016 3.7498984 -1.108678 -5.6264596 0.6577814 1.7777382 -2.5341468 -1.5753436 -1.3570187 -1.0120428 11.112595 -5.478134 -0.32294196 0.23924816 5.408494 5.965586 3.4428027 1.4125333 -2.3958988 1.4713839 9.570742 -9.723227 7.897523 6.115753 -4.8685 4.8217664 2.0126443 2.397386 -10.507116 2.2392373 11.3787985 6.094553 1.7132772 -0.5075278 2.8292735 8.438065 -3.6100137 -1.6433914 -0.22962809 4.3134828 5.0266423 -3.8463063 -3.2635362 1.2877741 -7.5475545 1.7888561 4.6606226 -3.4702044 -13.241693 2.6193798 -2.6411781 0.6989377 5.8454156 -0.5591711 0.58522224 -6.7393703 -5.806355 0.7076096 -3.8506167 -3.618101 4.1769943 -5.796459 9.964008 5.8648734 -1.9651623 -5.7886834 -1.669237 2.3256857 5.7958045 -1.7214271 -0.44060892 -0.52491975 0.1377448 4.171586 -4.297159 4.8346305 3.5460844 0.23402837 -6.9679575 -3.9299502 4.7816997 -3.5293038 -3.968507 3.108146 0.07490194 3.9485507 3.7821841 -2.2427816 1.6334045 0.35915527 -5.894984 -0.45672882 4.336297 -3.1534672 0.6411726 1.4577188 7.145338 -6.0472283 3.5270681 2.62548 3.2841065 1.7235757 -0.15048921 -1.7843838 2.396187 2.9519434 -0.2951297 4.044162 0.24048613 -1.8239521 4.0848494 3.1263218 2.497667 1.2696774 -4.4437556 -1.0086946 7.4941907 -9.224844 -4.990531 -3.0763636 -4.297471 -4.7153754 4.140772 -4.7480173 1.3143638 -3.3246996 5.0798697 5.060167 4.236743 -1.0689257 -0.5634402 1.965761 -3.0701294 2.1128423 -1.587407 -3.3395483 -1.3982726 -9.897205 -7.9883676 0.315754 -0.23132353 -2.390845 3.7360938 1.6467091 -3.5523286 -1.4510648 1.8887452 7.900826 6.8906107 1.4244727 -4.0169263 -0.49093592 4.401263 -6.4617915 0.3573079 -6.2846766 -3.0685256 -4.983049 -4.804822 2.9720125 -9.343065 -0.83418393 -2.8020232 1.5329701 2.5294645 6.020281 2.2369332 -4.744212 0.3148262 10.487724 10.36581 -5.5320992 2.8507042 3.805724 -3.053073 -3.5711474 -14.687901 -4.910422 -8.741651 7.3852696 5.156261 -7.2026997 1.8463879 -0.97396725 7.203599 0.044702947 0.21793881 -0.18352398 10.028973 -2.6876168 1.9123949 -7.755482 0.9044319 -3.262134 2.3052752 7.2716417	Bulbocapnine is an aporphine alkaloid that has been isolated from Corydalis and exhibits inhibitory activity against enzymes such as tyrosine 3-monooxygenase and diamine oxidase. It has a role as a plant metabolite, an EC 1.4.3.22 (diamine oxidase) inhibitor and an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor. It is a member of phenols, an oxacycle, an aromatic ether and an aporphine alkaloid. It derives from an aporphine. It is a conjugate base of a bulbocapnine(1+).
88290	-0.24192864 -1.880427 0.2954157 -0.38406113 -3.2168398 -0.5410269 1.4292727 1.1975768 -0.33582357 2.8938043 1.4465708 -0.28460076 1.2222095 -0.089769036 0.5745928 -1.4215827 3.3418462 -0.8404958 -2.7368963 0.4259719 -1.8507512 -1.6479595 -0.5345054 -3.1011734 -1.9714136 -0.79319036 1.276371 4.0027313 -1.4005145 -1.6924365 -0.6848417 -0.054834776 0.7823872 3.016911 1.2746933 1.8185246 1.2895027 1.3096592 0.08317299 2.038617 0.23523147 0.4068774 -0.27937067 -1.611667 -1.4132124 0.20739618 1.9292737 -0.26267108 -0.5187277 1.791786 1.7361897 0.046879694 1.5838976 1.0901598 1.8792591 2.2236686 0.3118466 -1.0318786 0.15304151 -1.2305928 1.4820064 -2.0782316 1.7596333 2.597382 -1.5139027 0.22776976 1.4020269 0.11138907 0.8086487 0.6129979 -0.061636314 2.0013552 -3.6893177 1.2143755 -0.011495344 0.18641654 -2.3216312 -0.020137742 1.3349991 0.34031582 -1.2578906 0.6843836 0.004405277 2.045747 1.6018608 -1.4306173 1.1108565 0.55084497 1.5999204 0.08189059 -0.9491707 0.3958491 0.9507898 2.015017 -0.6540796 1.1647347 1.602915 0.69207776 0.99874455 0.322029 1.110419 0.49708343 0.7726392 -0.22637933 -1.2367915 -0.42062104 -1.230636 1.2179956 1.1095825 2.8383675 -1.0097283 -1.0703644 -3.6290228 -1.5606571 -1.5932952 0.27689195 0.29690185 0.8110912 0.3731837 1.7372841 -0.2985767 0.3276425 0.84193337 -0.51562285 -1.2927235 -2.4841113 2.3199077 1.7625953 0.49518532 3.4241107 2.3585827 -1.1248941 -3.1993518 1.4501873 0.68072075 -0.15070543 -0.2813892 1.6917677 4.434874 1.412635 -3.323589 -0.7369368 0.07724029 2.2689617 3.1081166 -5.010751 -1.6580479 1.9213892 -2.1832414 0.9130317 -0.73594254 -1.7278855 -3.5515308 2.2702687 -0.19532964 0.014688212 0.07465023 1.5365889 2.700855 -1.0922161 -1.4551411 0.6831449 -1.3264343 -2.1198967 -1.133157 -0.3154897 2.5774252 3.4664857 -2.0715723 0.26379967 1.4840643 2.5557852 0.09706937 1.3297977 0.17958386 -1.5448989 3.9244199 3.7334633 -1.5974897 -0.8179431 2.336377 -1.5539693 -0.9514417 1.0199467 0.69904715 -0.12712765 -2.3939428 1.5912633 -0.023179784 0.58113563 1.9802994 1.9921443 0.97636557 -1.0491911 1.5713919 1.3880048 1.4011288 -0.6481136 1.0432799 1.1446875 -1.4348326 -0.9745431 1.6007196 1.6196183 -2.081391 -0.39808476 0.12182238 -0.4437623 0.58533645 0.61476666 1.3509073 0.8216782 0.21528512 -0.033255517 1.8071561 1.2539563 -1.4793651 0.9806151 1.8172404 1.4689538 1.0024716 0.93146884 -1.1881278 0.7622751 -3.6271803 -0.2237868 -0.7592639 1.5716932 0.010891795 0.6279831 1.4719505 1.7457758 -1.3090637 -0.84030926 0.7030238 0.6186216 0.49167174 -0.22938298 -0.59998095 -1.2953585 1.2112986 1.3314221 0.4977094 -1.0862305 -0.08622649 0.31046462 0.6649766 -0.27857724 -2.3286092 0.07890567 1.361114 2.4033911 1.7686472 1.394366 -1.4002613 -0.0120949745 0.20277114 -1.5382463 0.112422034 0.37826812 -0.47307414 -0.14500764 -1.0002387 -1.5632988 -0.040919885 0.31492144 1.5174522 0.26592597 2.0566814 -0.53491753 -0.860811 -0.6716575 1.774914 1.9999421 1.4335395 -1.5971762 -1.8175187 0.7897177 -0.67018956 -0.7863242 -3.383184 0.87415504 -3.1653724 -0.4721489 1.8113638 -1.4641135 -0.7033602 -0.50735366 2.2444162 1.4438248 3.8930144 -0.101883925 2.6353672 -1.9696383 -0.82204753 -3.6613553 0.22319728 2.6557102 1.7859164 0.7626455	4-mercapto-4-methylpentan-2-one is an alkylthiol that is 4-methylpentan-2-one substituted at position 4 by a mercapto group. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an alkanethiol and a methyl ketone.
86289135	4.464688 11.733418 -3.1585255 0.4565802 -2.226479 -12.712879 2.2390456 6.4721885 10.581714 4.5919538 7.450686 -8.189066 -3.1057684 15.920755 3.6248422 -1.2137136 9.5557 -1.9753072 -24.916945 13.870625 -8.044419 -13.360498 -11.550061 -2.4381413 -10.909076 -0.74048793 -2.2252204 12.5776615 -1.8061281 -10.475335 0.6839352 0.77441305 2.4156175 10.456459 15.701457 1.9032756 0.36632267 9.369815 -3.5876567 -5.0587897 -6.5294976 9.194141 0.59976304 -6.7451057 -7.070881 -0.63916135 4.15584 -1.0307809 1.5401224 6.185688 11.4035425 -7.9041486 6.361449 4.8756337 10.8064165 -1.892186 -4.992195 -0.49785045 -10.110857 -3.342979 3.8512328 -2.9296212 3.2472425 13.154852 -6.667633 -0.8248081 3.0177398 6.214394 5.1476007 -3.054275 0.15836273 4.0265784 -14.329337 4.8594127 1.3448951 -1.8051181 -14.814011 10.759981 5.407636 7.841109 -7.3116283 -7.302982 0.6348618 6.039272 -2.3740473 -3.8518388 9.686808 0.17205063 11.017462 -7.5621095 -3.0967293 1.4387126 2.1781805 1.9026296 -6.0994477 3.5234165 9.43864 -2.1153183 4.3564653 -3.7797668 5.3830295 -2.1019735 -12.810357 -1.6660709 7.8392854 1.5655057 2.016333 -7.3942757 -0.6080605 12.535203 -10.635301 0.40350547 -1.0139409 -1.0701916 12.747286 -4.6421857 -0.241586 -1.0517844 9.023744 5.7765365 8.301587 1.7386129 -16.182314 -2.508254 9.110145 -16.995584 17.779232 7.115344 -4.124625 12.118435 5.9725146 1.8071088 -17.532837 14.557649 19.99658 1.141413 12.106816 1.4919926 13.592869 16.472164 -1.1795069 -2.6964808 -2.3664544 5.283102 18.769474 -6.87176 -6.5411997 18.764847 -12.8514595 0.9173323 8.61004 3.5277486 -19.213018 -0.1583262 -2.1633265 4.0318007 14.872919 11.373788 11.115435 -8.261995 -10.963622 -0.21818161 -18.67868 0.1514175 2.314906 -8.63191 23.58702 9.5558 -13.674773 -4.0760627 7.7130656 8.566411 8.612497 -2.8736062 -2.3412 -3.9586864 14.446231 9.283788 4.3150506 4.4798694 -5.1338973 2.0333922 -5.6853943 -0.5266884 5.4933 -3.0487533 -2.1847491 -1.3436627 1.518976 -3.35666 8.331937 7.0179243 3.314152 -1.878102 -0.95012045 5.7689977 3.1216238 -4.922307 -3.3121426 2.1318648 -3.0211275 -5.395627 7.428765 12.060601 8.220377 5.0386586 0.8942642 -4.095864 4.9342213 9.551871 3.734755 1.3816212 -4.864999 1.7058678 -1.4674486 5.380271 1.2949767 6.1214724 3.382823 -2.427347 -3.8319948 -10.363694 -3.081359 4.073323 -8.264548 -9.4764185 -5.200994 -2.6641662 3.052328 -2.2873871 2.282177 7.4304395 1.0073982 0.71582043 -4.69624 0.11491728 7.567293 -1.3475592 -6.8379445 -6.8869576 0.8678138 -5.6730523 -5.4892845 -1.2590152 4.511935 -2.8191545 3.280838 -3.0004284 -2.3221269 -3.5906792 4.730791 4.504497 2.2423382 2.415885 1.5927731 8.888478 -0.3708275 -13.445386 -3.2549343 1.056446 -5.9574 -1.8314605 -5.613444 0.08278748 -0.39461863 -4.5220747 2.8060637 -0.085192166 3.3505342 -1.0755528 2.2282681 1.3366578 3.88758 -4.0287495 13.366089 3.5547702 1.6246346 -6.9395223 1.2912828 1.8262635 -1.2537123 -8.432479 -6.412084 3.942764 5.619912 -11.833873 -3.511551 -3.9401822 8.306335 0.17105643 0.5684799 -9.220039 15.925249 -5.811496 0.5284506 -10.522179 -5.0000134 1.344627 1.8668083 7.0416155	DTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose is a dTDP-sugar having 2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose as the sugar component. It is a dTDP-sugar and a nitroso compound. It is a conjugate acid of a dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose(2-).
70697914	5.9648876 23.0738 9.611232 -7.463311 -10.138751 -49.69445 -1.943328 -5.7182713 36.99096 20.686737 9.576799 -17.940155 -30.778105 38.334087 18.404854 1.3686429 36.19708 -22.600739 -71.37045 34.221767 -17.066496 -55.9021 -38.754795 -6.896524 -36.335186 9.957214 1.3898395 35.447765 5.7743974 -20.810516 12.888687 -3.6221704 3.5845015 28.609314 60.41827 -5.5561075 -15.429874 33.682205 -8.896425 -3.0714238 -40.647053 16.097967 17.503366 -2.8347929 -6.143751 -2.2808378 -1.8837026 15.082208 -8.239492 55.990753 25.096409 -22.003908 28.114672 0.23355389 37.42923 19.23594 -12.920131 40.44711 -12.584538 -2.949025 20.960579 -29.221407 -6.169223 40.027843 -19.190138 -12.143134 12.749705 16.357563 0.3202562 -27.779205 -11.1168995 9.479024 -34.389954 10.50982 12.072027 -20.312834 -41.711746 47.148933 4.9934945 14.854227 -27.924463 -18.821253 -11.169249 18.38504 14.683948 -13.36741 23.72075 -3.740439 33.803436 -13.763403 5.052949 -4.2608876 -9.353501 6.0825624 -9.065224 -2.3920488 18.68802 12.257205 -7.0304055 -16.059208 26.516043 -18.7274 -38.5008 0.41462463 35.3278 21.5346 -11.011853 -13.587597 -2.1448517 24.25505 -28.45494 23.852571 17.64338 -6.205279 53.2843 -30.779673 -11.871824 9.143466 35.237503 28.365206 26.438927 15.0690975 -33.55717 -12.701946 28.596956 -66.74379 46.489655 22.953377 -37.469646 27.823093 -4.840705 8.388252 -44.992928 40.16166 66.82771 21.846012 19.827164 -7.43709 47.617783 45.42614 -27.573044 1.808618 9.921594 11.273139 51.206192 -26.22747 -31.291468 44.293556 -34.486755 4.364605 13.282278 10.963728 -29.376795 11.017519 5.2262416 16.310715 51.392025 30.820211 56.066452 -18.521318 -49.106346 4.5280166 -24.895845 -3.1580706 -5.323951 -2.197373 83.05957 22.88915 -37.540333 -8.495306 26.655724 39.15855 16.674042 -5.550804 -12.954734 -0.2198293 26.113274 35.367542 -11.668298 1.010295 -37.357834 8.738763 -39.207233 -0.008380711 9.755523 -9.330563 1.1177413 -16.74294 9.27731 -3.5586698 24.981049 20.959036 11.276551 8.489398 11.677068 18.142609 16.913273 -0.37424892 7.902731 10.140849 8.189221 4.428228 21.548862 46.83525 20.895588 3.52944 4.1262426 1.5863122 3.9351108 29.383764 7.948479 -10.407761 -32.37772 -22.814241 -9.044548 21.777546 1.2207375 -1.7888277 10.982265 -9.909322 1.860398 -13.790967 -6.3312798 22.642662 -9.426881 -38.04773 -27.445126 13.05814 18.279615 16.19564 3.6231534 7.345876 13.844952 0.88947016 -5.033144 6.501545 30.25432 -0.5289558 -39.21011 -31.31854 -15.293695 -3.1925046 -12.598701 2.2612112 15.3321705 2.1852586 0.44095594 -6.605376 -10.665012 -17.354593 9.1571665 7.993317 -22.708443 16.413383 18.272444 31.998226 5.271963 -42.19351 -10.513729 13.029192 -34.472115 -11.25175 -0.5829311 -2.419024 1.8306324 -18.331635 20.717352 9.256631 29.148842 -8.633692 6.78047 -1.3632103 -4.8418584 16.75168 46.50581 32.519077 -5.6105967 -12.204407 9.217988 8.991364 -12.0896635 -15.949666 1.4393529 4.7919836 20.013186 -31.306711 -31.6485 -13.393254 41.66597 14.48494 15.572319 -19.963165 64.5036 3.9659119 1.1883531 -54.844006 -2.9946556 -18.558725 23.744583 18.274708	Madhucoside B is a triterpenoid saponin that consists of protobassic acid as the aglycone moiety. Isolated from the barks of Madhuca indica, it exhibits radical scavenging activity. It has a role as a radical scavenger and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a protobassic acid.
25202445	1.8667427 3.0915282 0.795362 -2.1280756 -1.6475446 -4.2250447 0.011052862 1.9160168 0.5719434 1.2139685 3.59177 -3.0078206 -0.56207925 0.85088986 -0.543956 -2.0089839 -0.3576843 -0.7752055 -3.8318315 2.0497355 -3.9697466 -3.1105795 -2.8252475 -1.479547 -3.6070757 -0.5536635 0.01377099 3.1549375 -1.615643 -2.3703468 -0.47589183 -1.863628 -0.96972007 2.33141 3.8960178 1.5695924 -0.07251957 1.8901641 -0.6617367 1.361245 -1.9376414 0.9649459 -0.8197546 -2.2982395 -2.6403272 0.3225526 2.1562834 -0.50589895 -0.77622473 0.051288538 5.288401 -1.1851642 1.4733644 1.3326833 3.122199 -0.72587776 0.76825786 -1.2056935 -2.3456888 -1.2712626 0.22147644 -2.5985198 0.91072905 3.2062607 -0.5110209 2.0811062 2.0639799 0.96587205 1.5789183 -0.60584104 -0.36855537 2.8014612 -4.4798155 -0.5615939 -1.178111 -0.9283234 -4.535187 1.2950405 0.5254149 2.3975816 -1.3130472 -1.4242554 -1.6451074 0.18231839 0.15351811 -1.6865948 1.9293005 1.8318788 3.521427 -0.14398062 -1.5951185 0.054988638 -0.18158257 0.42151874 -2.5651433 2.2283132 3.6271577 0.26770574 0.38301587 -0.09591907 2.2563505 0.036082808 -1.4268248 -0.82012117 -2.3690622 -1.6092871 -1.2407783 -2.340458 0.79862106 2.7740183 -2.2415245 -2.4578943 -1.6408759 0.8386706 2.3242981 1.3373868 0.30916154 -0.91566145 1.4414749 0.5536324 2.7145996 -0.09369804 -4.2806354 0.25757197 0.41778043 -3.5266967 5.0189347 3.543436 1.0496421 1.5681404 2.7938638 0.20814854 -3.9299688 2.2370453 2.1013114 0.78690225 2.3987377 0.36825374 4.2709217 1.203951 -0.4587911 -0.044460922 -2.3926947 1.4905975 3.4356863 -4.563379 0.060646415 3.3640802 -1.0313483 0.23390517 0.5787571 0.53428537 -4.600404 -0.544415 1.4904034 0.23237842 1.6991397 2.7672584 2.4598048 -1.0694994 -1.9119953 1.7600585 -1.7265763 -2.4605196 -0.409899 -2.6562912 3.757614 1.8409059 -4.249099 0.25021565 1.2430495 4.054586 0.7944093 0.72448575 -1.2342211 -2.3954997 3.3629527 3.0751867 1.1975927 -3.0753715 0.17975523 0.925927 -2.0633214 -0.23291667 -0.04486749 -0.2583117 -1.175103 1.3481644 1.0668068 1.6339132 1.6984895 4.4838524 1.4942414 -1.2389786 -1.6015713 -1.8292663 2.7129004 0.2992266 -1.708532 0.17948931 -3.66276 -0.7543113 2.2792072 4.290562 0.2591871 0.904933 1.4683615 1.4492817 3.3762987 3.3717434 -0.26321205 -2.1381981 -1.3103204 -0.36261612 -1.1594324 0.39263758 -0.4438077 0.8338584 3.662309 1.6255316 -1.4431993 -0.673653 -1.9751152 1.3055797 -2.9559987 -1.482997 -0.09278989 0.82610875 -2.0309942 0.70836794 1.0146871 3.4958558 -1.5051655 -1.0473127 1.4073215 -0.26832116 2.200348 -2.2213936 -0.5317814 -0.9576577 0.4316663 1.5732116 0.7361678 -1.5917876 2.399694 -0.57810366 -1.0594486 0.86236477 -0.14266402 -0.93963623 1.3295594 -0.030776002 -0.08281201 -0.41144553 -0.09966312 1.0408192 -0.4632048 -1.2422513 0.5470456 0.92985106 0.6732157 -0.2593997 0.26627302 -0.44665456 1.8046455 0.36792722 -0.75592554 -0.0963397 0.87362605 -1.404399 0.36032963 0.018122062 2.373249 -0.37998414 3.322929 0.21030298 1.5962808 -2.4317288 -0.10038538 0.2931816 -0.23542993 -1.4777889 -2.7968247 0.95528007 1.9683669 -1.1081051 0.64300597 -1.6093048 0.10918345 -0.15072103 3.9351091 0.99664086 1.6876063 -2.974527 -0.38713747 -2.9844537 -2.375064 1.1936716 1.0866485 2.0830534	2-methylpropanoyl phosphate(2-) is dianion of 2-methylpropanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-methylpropanoyl phosphate.
25203397	-2.5891116 4.3654137 -3.1784282 -5.672414 -1.6788049 -7.980903 -3.7249146 3.2507951 -0.7810498 0.22687405 8.372605 -11.879347 0.86941546 11.327407 5.8405023 0.13252088 4.519141 1.9102676 -14.433832 3.6091044 -4.6966853 -10.144591 1.101264 -7.893038 0.9319304 0.34725174 0.6754876 10.809238 -4.1670685 -4.6318016 -0.5900055 -1.9784982 1.8752396 6.0527396 3.218371 7.053453 -1.8978184 3.4134762 -0.89753455 -0.8895307 -1.0885162 -2.8536015 -1.7101284 -9.309319 -0.30940312 -1.6177572 7.5763707 -2.7236948 2.6258452 10.073639 7.284622 1.2681441 3.4455376 5.8380737 -1.2132874 2.6629064 -5.3390985 -3.0649269 -1.2620536 -3.0604703 -5.178826 -5.4625487 -0.22740069 4.2061253 -1.4697189 -1.5551488 4.0189424 3.888903 -4.1145234 7.286426 5.8263364 0.78981286 -2.0980082 0.7677426 -4.152234 -5.635163 -7.401429 12.291626 10.892551 11.187376 -2.178443 -4.357077 0.025253665 2.0288384 1.530986 -2.8935404 1.3860774 -3.1440954 13.68891 -4.2443547 -1.5817932 -5.6802254 -1.1112251 -0.44071224 1.5623515 4.8644857 1.5752064 1.4454826 -5.4027896 2.6519358 2.0621965 -7.627022 -11.0075245 -4.24288 6.161303 0.11123272 -3.3349392 -0.11698975 1.0714837 -1.3056067 -6.262845 -4.9694505 -4.0342617 -0.09400221 7.082773 -3.8614578 -0.6022757 -1.8712071 3.803041 9.749301 6.7766185 1.447197 -8.539106 -2.0322669 7.7318025 -7.2452035 7.561941 7.840352 -5.954625 2.0671012 6.3958073 -0.28894994 -10.2998295 -1.9621525 12.647307 4.5551 -1.8377335 -2.4367378 8.678196 7.711912 -7.172972 -2.2565002 -4.7041087 6.4702806 10.329464 -9.997015 -4.233582 0.70558846 -8.2618065 1.6540304 9.011684 -3.7517014 -19.666908 5.7618537 -2.3347664 2.126162 8.898037 3.957836 -1.4553427 -7.4979057 -2.9569213 2.6181164 -2.331697 -5.0808034 8.103995 -3.9717407 12.11725 4.720625 -1.175859 -4.9102845 -2.1510012 4.216797 5.047261 -3.9253194 -1.2790042 -2.0918381 7.1984468 2.7638144 -5.550587 0.7247508 3.9893336 -3.2233655 -10.736974 -3.5712485 4.3649073 -1.8219657 -6.8391237 6.3621545 1.3848886 3.9940736 3.4616206 5.471932 0.9404287 -1.0262334 -7.8621936 -0.93303335 5.281948 -2.17593 -0.7525203 -1.399609 1.2412214 -8.441691 4.1614904 3.9924326 0.026735872 -1.3021743 -1.4584136 -4.279428 5.766005 0.6296859 1.0663898 8.54857 0.083831005 -0.59352493 2.6573715 -0.09313175 -1.4646316 5.0165615 1.7491717 -4.0386558 0.8187173 -6.377889 -3.4291613 1.0405282 -10.483856 -2.008628 5.14909 -2.7636552 0.33080274 -4.21033 5.491772 9.165511 2.5868309 -4.105027 -1.2473772 -1.9857366 -0.14191625 0.4765619 1.3328681 -4.8798156 -1.8165164 -6.6445074 -5.281243 -0.92448187 5.405891 -2.638084 1.5284992 -1.7167543 -2.6895823 1.2948216 4.6339717 6.806447 2.930419 2.8512273 -2.881162 -3.1594746 4.7896514 -6.513469 1.2031022 -3.9904132 2.0021052 -8.7346 -6.029532 3.2039852 -4.3914485 2.8227103 5.019243 0.73900807 3.0697925 2.610691 3.5864918 -3.1968348 -1.738324 11.627102 11.514898 1.3353132 4.74163 3.3215094 3.4136193 -3.523467 -12.232269 -6.6800256 -5.4458885 6.78559 10.944977 -6.152657 0.6884234 0.3820902 10.244743 3.0136383 1.0381247 1.9604151 8.871104 -4.2331057 0.91261435 -9.454977 4.9691334 -1.81019 3.5662355 6.172054	(1'S,5'S)-5'-hydroxyaverantin is a tetrahydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1,5-dihydroxyhexyl substituent at position 2 (the 1'S,5'S-diastereomer). It has a role as a metabolite. It is a polyketide, a polyphenol and a tetrahydroxyanthraquinone. It is a conjugate acid of a (1'S,5'S)-5'-hydroxyaverantin(1-).
46173312	2.4981163 6.80799 3.789525 -3.5311399 -0.20876189 -7.7717824 -0.5227719 3.4879103 0.49092412 2.5705545 6.6737137 -3.5937333 -1.4393475 -0.95569634 -1.0251626 -2.1550624 -2.3795924 0.7433566 -6.5331783 2.757409 -7.3107667 -5.5829587 -4.7590046 -4.5341916 -3.7650383 2.2898302 1.1009011 2.675943 -1.9841951 -4.622873 -0.6339791 -4.456502 -2.3068984 3.391863 5.5628424 2.8529818 -0.18278962 5.1214805 -0.52305853 2.3557577 -3.6188378 -2.5198612 -1.6931591 -2.918085 -3.8998485 2.2859678 1.819707 1.5564742 -2.2898328 2.6541796 7.6696806 0.4926998 3.6369638 2.1816735 4.6946917 -2.4268975 1.8595345 0.06161599 -4.0137935 -2.3902378 1.3049049 -3.9971366 3.6904066 4.2730827 -1.0629743 0.9969225 3.7182121 -2.0760405 3.0565548 0.24554223 0.44474122 3.5465484 -4.0539837 0.37558734 -3.0378733 0.8611513 -4.6798806 1.8191214 0.30945325 3.7032986 -2.9524107 -3.4073284 -0.45083866 0.6509533 0.92000526 -2.2197847 4.943866 5.849613 4.160287 0.9183444 -0.957129 0.6000947 0.06411994 -0.7842375 -3.718542 2.8448544 3.3326323 -0.7243569 0.6659717 0.557212 4.4330916 2.353236 -3.8358667 -2.699697 -2.6601472 -2.4661589 -0.19406708 -0.6805174 0.7717551 3.3907764 -2.9277427 -3.4891753 -3.4381185 0.39454588 5.715584 0.5329405 -2.0433683 -0.58899754 4.297907 1.540028 5.965679 0.2835111 -7.7768703 -0.89443433 2.0587707 -5.7879424 6.5812535 7.5892777 -0.19872487 2.8509748 4.1444435 0.6264484 -4.8498063 3.486715 5.5814934 0.32418665 2.3482375 -0.21806064 8.8745985 0.58196557 -1.5370994 -1.7275327 0.4400595 4.7983384 8.8056965 -6.2154074 1.5743953 7.7713504 -3.5635495 1.6922785 2.6936386 2.7565637 -6.934907 -1.4484147 0.74750286 1.9918257 5.5907135 6.310325 5.75385 -0.94104284 -5.1825542 1.3126773 -3.407962 -3.758254 3.5089562 -4.701228 7.1024776 1.0009859 -6.103571 3.8088906 2.7688699 5.433262 1.8852715 -3.1954544 -1.2320225 -1.7814127 8.781737 4.1441665 0.38439524 -6.1254334 1.111665 1.1716652 -4.029354 0.47122163 1.789236 -0.1687584 0.2922789 0.7779182 2.894086 2.4211245 3.4523113 8.038521 -0.171362 -0.87762225 -3.6682842 1.5476816 1.4916657 1.1064806 -1.1518098 -0.3518879 -5.3327746 -0.88809294 2.8688974 4.8288174 2.3238857 0.29508427 0.545359 -0.09525941 2.0179825 4.2170043 -0.21433248 -1.7975667 -1.5943744 -0.43042326 -1.9731636 1.3031555 -2.559438 0.8553075 6.504067 -0.73288316 -1.0004702 1.5182462 -1.144827 2.859941 -6.999487 -2.8499389 -2.422767 0.6632395 -2.4919238 2.7157772 -0.04151939 4.7065725 -2.3162174 -2.2089078 3.0050318 -2.2983036 5.6139235 -0.9745543 -2.3675177 -0.5215736 3.2557762 0.15077493 0.45635968 -4.0677276 6.044814 -0.9362303 -2.4816399 1.021312 -1.0954099 2.9504344 3.4112663 2.2932 1.1534375 1.3029873 -0.046002507 -0.22226988 2.0426476 -7.38172 0.31342793 0.3723503 1.8085302 -2.360207 2.692299 -1.9200803 3.8028283 -0.35120764 1.9206848 -0.06172302 5.402032 -3.3268988 -0.5126848 2.419334 1.9416938 -1.0200512 7.6468525 5.2214785 0.8399097 -5.49257 0.0493764 0.29131842 1.3148328 -2.2389166 -4.476422 -0.9272129 6.5271173 -2.2532759 0.102382466 -0.5116275 3.2514095 -0.6118187 6.7376633 0.30126786 4.714917 -4.7265306 1.6529876 -4.5811048 -4.179489 0.97328895 4.3265357 3.4916525	Glycerol 1-phosphoserine(1-) is a organophosphate oxoanion that is the conjugate base of glycerol 1-phosphoserine; major species at pH 7.3. It is a conjugate base of a glycerol 1-phosphoserine.
45479429	0.4242586 7.075895 -8.847419 -27.137598 -12.742074 -8.412676 -13.341392 14.422154 -13.064999 21.968 21.172228 -17.757727 20.405825 15.346555 14.237922 -21.132263 17.21158 2.7016292 -38.804527 -18.184404 1.1943051 -15.721811 -8.915365 -30.20111 -7.769887 -3.7852194 9.214335 50.79146 -16.48745 -19.107645 -6.499421 -2.0454626 10.605942 7.0001845 25.05119 16.403183 -1.0703756 14.856865 1.7609973 0.8005002 17.301758 -12.00848 0.6258491 -24.956388 -22.50785 9.766132 4.088804 3.1749036 -2.1878343 16.88278 21.206745 -9.762747 26.284662 28.465212 12.276383 -8.119779 -12.840999 -12.062722 -4.7795506 -18.941456 13.514351 -18.877169 0.4368942 30.934902 -12.675486 11.084887 7.085558 -7.8651614 20.998304 1.8806131 15.726572 9.99117 -31.308033 5.64041 -11.062204 -0.16935906 -18.45127 11.569991 17.315935 -9.058475 -16.469604 -1.4166566 -7.9708195 13.158159 4.551916 0.26708135 2.9052823 -9.429522 22.583302 -7.6554446 -4.3301177 7.3702564 27.57996 3.3835375 1.4297265 0.25617123 14.341971 2.4325483 5.374613 -3.8753338 6.836194 -7.0901384 -24.852526 -13.910691 -11.1805 14.852718 -1.7696456 -6.778119 18.141224 8.694917 -10.932124 7.174484 -34.650227 -6.1135917 -7.3592134 -15.149312 -11.299185 9.529372 16.764818 39.64156 27.265692 4.576257 24.220146 10.576573 9.753908 -46.425392 25.097198 26.386795 -6.454255 24.798626 20.497814 -7.0083575 -29.6912 15.209121 29.59446 -4.67081 -7.0435877 6.289088 51.83668 29.32383 -23.974913 -0.27440506 -4.9601984 23.406769 19.96068 -68.79632 -8.902362 7.0296984 -43.268414 6.0777607 -11.898535 -4.9840484 -51.961082 21.37193 9.6811075 -6.0401287 18.627073 33.787525 44.59965 -22.92633 -42.70423 12.404482 -6.584104 -29.547916 12.881966 -3.7732866 7.806355 33.065205 -20.08599 4.895662 9.044326 27.568838 -0.86175793 11.708223 -15.852569 -10.560484 34.02879 24.49774 -21.582678 -17.411547 6.399557 -0.18732068 -25.28448 -4.360312 27.554182 7.5376434 -19.537527 4.9034657 0.5915998 9.374366 5.2201004 35.96081 11.347357 -12.182897 0.27090856 3.7909193 21.666819 1.2167664 6.892592 12.481731 -1.103929 -3.7917066 15.246092 15.012549 -5.9316244 -8.6388035 8.865457 -12.959897 12.683578 1.225724 -20.795715 16.90927 2.826561 -27.636486 16.250156 -8.775953 7.646575 -2.3786175 22.406918 -8.869602 0.5250155 23.50225 -24.043596 11.478395 -41.92994 18.795395 -5.474724 5.7165446 -0.40124053 5.4241595 6.745496 10.53672 -11.723445 -18.811789 8.805006 5.1043224 9.319085 -16.629213 -10.8675375 -24.399797 -4.927011 8.070321 -1.855334 -10.813474 -7.8233852 10.780978 2.2220032 0.23372886 -13.096008 28.140005 10.028178 -0.15739852 3.5506108 3.453275 2.7842474 -11.155594 19.336843 -20.234047 -8.44286 -13.061015 -4.51024 -34.19898 -17.487465 4.5610075 -3.2605708 22.389061 11.023033 10.793892 13.980608 -3.9195974 -12.045029 -9.645093 13.618683 17.949553 3.963623 18.325388 1.089392 9.666311 13.873238 -2.8828206 -37.61729 25.295973 -22.060684 -2.555411 21.838293 -5.927736 -1.1766795 -5.053533 34.495953 23.399391 25.29731 13.689697 19.117687 7.467425 -0.5974332 -19.144447 10.318687 13.005908 8.06897 6.347638	Menaquinol-13 is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of thirteen isoprenoid units. It has a role as an electron donor.
11953964	2.169237 7.438003 -2.405954 -0.13314037 -4.258171 -8.163465 -7.037982 -1.3846827 1.367867 4.3673344 3.409944 -2.9758337 0.5405142 7.2416983 2.041095 1.5097578 6.919155 0.2096866 -8.274355 5.4436636 -1.3899969 -3.5917983 -4.7460494 -3.8592923 -4.5590525 -0.6938654 1.099321 8.151156 -1.2773323 -4.9218817 -0.6226186 -2.289053 0.3435749 5.5247912 7.1041017 -1.6322117 -0.18217507 4.7516804 -1.6712834 -2.0403316 -3.78047 5.3597608 5.2899413 -2.4798996 -1.9702922 -5.5243335 1.969328 0.18246216 -0.4425437 3.7438664 6.6371694 -5.3798327 4.6112256 0.6280792 1.5326767 -0.041810594 -4.536711 0.72619784 -4.1921296 -0.17066512 2.5682127 -1.0382005 -3.507711 10.02088 -3.7273662 -0.186456 0.6566275 2.1587608 0.5294676 -2.4241471 -2.211186 5.790679 -4.6909156 -0.058531433 2.279615 -3.348752 -9.5444355 9.14253 5.4938464 8.038264 -0.06387107 -2.6768696 0.25942713 7.6865273 -1.391768 -5.5142245 4.1532836 -3.6053865 10.058851 -3.9118059 -0.34409004 -2.1502964 -0.8452605 2.730754 -3.8959348 3.5039005 1.1547142 0.13657862 -4.4798355 -4.0237417 1.4947537 -6.3965592 -8.440737 -0.12744977 6.592873 3.0386205 -0.3587134 -8.315604 -3.108456 5.582267 -1.3221995 -1.3420106 0.100068256 -3.029031 9.95595 -6.355731 1.2283812 3.62677 4.883308 5.1687846 0.7394636 -0.041369617 -4.8319526 -1.3565626 8.837057 -11.547738 10.330911 4.204717 -1.3017648 6.7193084 4.234775 -0.86017054 -10.402839 6.1472964 11.699413 2.3118134 2.100211 -1.5971367 4.9336057 8.781554 -3.0590127 0.29913718 0.9134409 1.8759053 9.202572 -4.2854095 -4.929369 6.5416646 -5.4141254 2.471765 3.5477543 -0.011194363 -11.266681 1.1088259 2.2403882 -0.9502122 6.4327216 3.9127095 6.428135 -6.558941 -8.656518 1.0167977 -6.2736406 -1.5978093 -2.9818354 -3.1691928 13.981136 7.1243143 -9.215197 -2.7205198 -0.6601188 3.782978 5.91579 2.2184117 -0.35928512 -2.0290318 3.4028373 8.307271 -2.427547 3.32604 0.45378128 1.3594526 -7.8962736 -3.3162105 2.9985623 -4.281604 -5.2086477 0.9194322 0.49702403 1.296703 8.615402 3.5179923 1.5306369 -1.6002468 0.046198443 2.3349054 7.35987 -0.50396764 1.6447387 4.3599772 4.1717286 -4.5928545 3.4618282 5.1906757 4.9840355 2.5328166 3.5014675 -2.7061143 3.9742393 5.246559 2.080734 1.907905 -0.87873244 -2.9978876 3.146997 3.7173662 0.8658464 -0.8045843 0.2793342 -1.2492605 3.785675 -8.65573 -2.6112316 -0.67030895 -7.276077 -4.9325957 -1.2887284 -2.645615 2.2038927 2.1956239 5.106846 5.280751 4.400248 0.54272985 -0.4381927 1.6388588 1.168886 1.5167079 -3.330375 -3.752231 -1.9002522 -5.1765156 -4.8017216 1.4739894 -2.870472 -3.1504095 1.2447757 1.8495289 -3.1600354 -2.159478 4.556229 4.9628367 -1.8658172 0.1891093 0.34145164 4.3980894 2.197993 -7.1564736 -1.5020186 -0.9120065 -3.0800745 -0.6718161 -5.4394193 -1.8206679 -7.7191563 -2.235777 -0.5257175 -0.11223751 4.354997 2.3487496 0.6194127 -3.9815698 -0.55827683 8.6144705 7.6614294 -2.4498134 1.4032743 1.0322026 -2.1926656 -3.8248434 -8.900269 -5.404107 -4.837456 3.9449646 1.8526994 -5.980997 -2.3147743 -1.4222164 5.799951 1.1115458 1.9693235 -1.8925945 11.994145 -0.95979226 1.5784214 -8.052193 2.4975486 -2.8745608 2.0033147 5.653902	1,2-dihydrovomilenine is an indole alkaloid obtained by selective hydrogenation of the 1,2-position of vomilenine. It is an indole alkaloid and a hemiaminal. It derives from a vomilenine.
6230	5.607859 6.7174344 -3.04899 -0.43853164 -4.3020597 -4.4912148 -9.097366 -2.9966686 1.0978327 8.441325 6.627604 -4.7871795 -0.040037066 11.562331 1.5288327 1.3578185 9.83214 0.0062935054 -8.423164 6.3486614 -4.3251214 -5.3706536 -9.8712845 -0.7071127 -7.635497 1.8984319 -1.7473046 13.96855 -0.5374963 -5.3563337 0.50186145 1.2291965 -1.0278584 5.325806 9.57738 -2.0337715 -1.2724926 5.560108 -4.09929 -0.94408774 -6.3405986 1.5033405 11.135253 -0.26792836 -0.10529147 -4.3929377 2.912942 -3.5612884 -5.168904 2.432729 5.7859774 -4.848676 3.121646 -0.8529101 0.5589285 6.376364 0.07666103 5.7914295 -1.7119281 0.35033518 4.11227 -5.6845813 -5.125841 9.775011 -0.9052143 -1.9018971 2.0702176 2.9880717 2.490257 -2.8550663 -3.6103377 2.634229 -2.255557 -0.46325392 5.069986 -4.1990733 -1.2207347 9.731486 4.3804975 5.278859 -1.5951527 -2.0866714 -0.39004594 9.416809 0.3129305 -8.210514 5.0180693 -3.695045 13.514946 -5.6022944 4.6224694 -3.2195613 -3.905243 1.2221115 -4.7421756 5.605259 -2.1548429 -0.81408036 -4.0883646 -0.40375695 1.1456941 -8.050917 -8.908794 0.31544223 6.0359917 3.8990145 -5.093905 -7.984431 -6.8761697 8.858731 -7.3065877 1.6252867 5.438808 -1.4094937 8.073968 -3.834382 -2.044953 -1.141959 4.520249 5.9780016 1.4373789 1.8192736 -3.9525745 -2.4922104 7.6592813 -8.9801035 8.344277 4.3881197 -2.8282719 8.6196375 2.49395 0.43956703 -7.6875777 -0.34425646 7.625738 2.982489 6.718162 3.6319206 5.692857 5.4150677 -4.295809 1.4585266 2.7061043 3.3624506 -2.2049146 -2.269228 -6.110563 4.446112 -3.1601048 -0.047469743 -4.2197576 -2.8622513 -3.787027 1.7079163 4.5298996 -1.3023051 3.246836 3.6036754 3.0536582 -0.91122603 -3.6375046 2.417679 -6.341794 -2.7382677 -10.350446 -3.283769 6.3822837 0.22365837 -2.7937634 -2.7799404 -2.568323 1.6781505 1.7510728 -1.2115673 -1.6937002 -2.9490128 -0.49232614 4.7131486 -2.4465072 4.371505 -2.3380759 6.4050927 -7.1706676 -1.931473 5.4453526 0.2581269 -2.525092 1.0164902 1.4466012 2.3170364 8.028241 4.7304997 4.586886 -5.8204117 1.4120162 2.060336 7.121063 -0.08011542 2.8954778 2.217317 3.8058765 -0.013752967 4.494209 4.6037073 6.9918156 6.1398773 2.7298496 -1.4178214 1.055879 5.0703034 -0.071172714 0.1741158 -2.9636114 -5.559513 4.1483164 2.3984451 0.57181686 -3.7584324 -1.3354293 2.9266107 5.5182543 -6.5030046 -2.2329571 -0.98308456 1.3248651 -5.865528 -1.1693459 -1.6508757 -0.0054359883 3.4809945 -1.7228618 -1.3159213 6.453275 -1.382012 2.595388 4.2053485 1.3128083 1.9045657 -0.74472827 -7.3511105 -4.7599077 -3.8315659 -4.618329 2.7835276 -7.259789 -3.0080552 1.0641152 4.59355 -1.8724368 -4.6137996 2.6160588 0.78406143 0.018610127 3.9303892 -0.87350106 6.1504397 4.6753592 -2.2096958 1.7708467 0.60522157 -5.9024415 2.4337418 -4.6039104 -0.93569493 -6.179666 -6.358858 1.4043577 -3.0019212 3.7355552 -0.92044437 -1.6484082 -1.4278383 -4.9437385 9.285018 8.177048 -3.0526948 -2.1667786 0.98441166 -3.2678268 -7.7053313 -10.069285 -6.481567 -1.6222953 1.8833767 -0.00023950636 -6.4611397 -10.897405 -1.5514594 7.4272523 4.0941167 0.5616063 -0.6795572 11.436394 0.8897554 -1.7606916 -7.9760113 2.5695865 -2.5574553 1.5160315 5.546869	Norethisterone is a 17beta-hydroxy steroid that is testosterone in which the hydrogen at position 17 is replaced by an ethynyl group and in which the methyl group attached to position 10 is replaced by hydrogen. It has a role as a synthetic oral contraceptive and a progestin. It is a 17beta-hydroxy steroid, a terminal acetylenic compound, a tertiary alcohol and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane.
23663959	-0.0004370436 6.0697317 -3.5290604 -4.5934386 0.8627613 -4.146918 -6.4027452 2.5860286 -1.8072603 -0.9642022 6.726367 -4.222663 -0.13846928 4.7950654 2.2679687 -2.0447059 2.9793344 -0.056619123 -9.403516 4.580055 -5.560702 -4.0736165 0.49699774 -5.1887784 1.2819443 -0.65859455 -0.28683555 5.3494344 0.010974571 -5.4550614 -1.9698684 -3.6628907 5.393019 5.1970363 0.3894283 7.253948 3.202538 2.7313552 0.65987766 2.4579072 -4.294499 -0.030269668 2.432156 -5.8496337 -1.3313183 -0.77253926 7.3525834 -5.966701 -2.4607332 2.529239 7.393915 0.8606841 5.67975 5.1198363 0.91129565 1.3709832 -2.640308 -3.90853 -6.339285 0.035751134 2.343619 1.781955 0.020204574 0.9744232 -2.6994557 3.8111522 0.6859246 4.185504 -2.8162723 2.7293923 2.1848328 3.7229927 -3.3141239 -2.2720442 -3.106995 -0.39298627 -1.9146492 2.6956666 8.771465 7.6749063 1.4055408 -4.933463 0.017687842 0.57931346 -2.2282038 -2.8812525 -0.8931729 0.73489106 5.9512897 -0.14531866 -1.8210318 -4.6250234 -1.2090797 3.3505576 -0.7613231 3.9692132 0.70632285 1.4157228 -6.940839 0.804385 1.072976 -4.779905 -6.781717 -2.2160697 2.4821353 -0.7369684 -0.24918033 -3.7293367 1.7150469 1.3880447 -3.4962351 -3.6506975 -2.5485692 -2.9814038 4.7665396 -3.3330522 4.1406875 1.4712656 -0.8193927 4.192277 3.5389273 -5.474023 -4.8887353 -2.5167627 6.0232215 -4.3685513 5.6755514 2.5979555 -0.28258085 1.0006461 4.8283343 0.18917939 -8.207229 4.573129 5.9618 3.0793512 -0.5162189 -4.9072404 3.1134276 5.1325216 0.23279947 -2.5506868 -1.63895 1.5597299 7.9703894 -7.4869246 -2.747237 4.1386776 -4.87975 -0.50558627 6.5935407 -3.8366468 -9.913775 0.6804306 0.35873884 -1.4597695 5.7872376 -1.8499179 -2.8595939 -5.491455 -0.82500815 -1.3600546 -6.3804464 -1.6718662 4.6260147 -5.6968093 10.302875 4.4946795 -5.1793075 -2.3709102 -1.4667931 -1.8615491 7.5376167 -2.548192 4.169362 -4.224953 3.6007907 -0.78384906 -3.091521 -0.53272176 7.414919 1.0986701 -3.718329 -1.5252699 2.5788777 0.61792344 -8.25535 3.9515474 -1.0955061 -0.17508529 7.7716646 -0.018896341 -0.9264244 -1.523768 -6.8158255 -2.645889 2.2719562 -3.1699405 -1.1546675 -2.0760012 0.33176804 -9.554142 2.2852294 3.6696444 -0.36503577 1.2688248 0.5979285 -1.7911832 6.583549 2.9879107 -5.158793 8.586792 2.7249496 2.8348675 5.683378 -0.23707585 -4.3235793 1.0217623 -1.6461233 -1.5583203 3.9395351 -7.81991 -6.8855805 -0.93402475 -5.3493695 -0.7855822 6.898329 -6.7133822 2.6838882 -4.2156734 3.14751 9.615678 1.5359374 -0.9566747 -1.6239619 0.25788072 -0.45846358 -0.007630229 0.025074601 2.745905 1.7703364 -6.609096 -3.7251651 2.1533914 -1.6321236 -3.2367625 5.625663 2.25201 -5.9283676 1.7099463 1.329987 5.874239 4.9287424 -1.7291206 -5.5277195 -1.3525102 4.9863353 -2.7217739 3.8974953 -5.9210362 -0.15502718 -0.74738026 -2.7879395 3.7443395 -6.576834 -1.4936906 -1.5778749 2.1988587 1.5748453 3.5433292 4.7007346 -1.5571033 4.076766 9.193816 9.201118 -7.140526 4.5139046 6.3272014 -1.6311896 0.47277245 -7.8305683 -7.229737 -5.0760083 5.800282 3.2354934 -1.3877729 3.7027724 -1.0663265 2.19443 -2.8735933 4.0974565 1.4713817 5.3322673 -5.341296 2.7412083 -3.9542158 1.0305624 4.2799563 0.38692248 2.2538095	Sodium meclofenamate monohydrate is a hydrate that is the monohydrate of the sodium salt of meclofenamic acid. It is used for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as an analgesic, an anticonvulsant, an antineoplastic agent, an antipyretic, an antirheumatic drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It contains a sodium meclofenamate (anhydrous).
31364	0.6256714 1.7186402 0.17272961 -1.7919247 0.9196011 -4.848085 -1.9699901 1.4041917 -1.6029718 2.211518 4.495375 -5.2158403 -0.41073242 1.1512053 1.2188803 -3.14425 -1.0911026 -0.68799525 -6.186964 2.039988 -4.7918987 -2.2937324 -0.18998122 -4.067271 -1.1894794 -0.060570505 -0.3330644 3.8711553 -4.1796465 -2.4122834 -0.59482384 -2.1083944 -2.524391 4.3722606 3.0628572 3.067039 -2.7457092 5.190668 -0.9940715 0.41846526 -1.1834334 -1.6415317 0.71861076 -0.29637545 -4.177642 -0.45308453 1.0600412 0.39462233 -0.29816258 5.6843624 2.2175384 2.28758 3.3848436 3.3815696 0.47677428 -0.18738905 -0.8608749 0.6026475 -1.512455 -2.6832643 0.13256916 -4.4508686 1.3962549 4.7660484 -0.79277354 1.1795162 1.7449123 -1.282628 1.9967289 0.436419 0.36482787 -1.4735712 -1.7270579 0.6761679 -1.3502679 -1.379195 -2.9193733 5.383867 1.8616782 3.0436704 -0.89431965 -0.4642107 -0.68823004 4.1570473 0.81788313 -1.4719987 -0.03126207 1.6076632 6.3061438 -1.401539 1.1163992 0.95492196 -0.99831855 -0.15216398 0.61071664 1.5207962 3.0871112 -0.6923799 1.2162926 2.46477 -0.8621174 1.9883915 -3.4862778 0.83969253 -2.0931816 1.7177618 -1.0367173 -0.599656 -0.117234305 3.0846467 -5.555036 -0.22997564 -2.0772996 -1.8617368 1.1577959 0.7443821 -0.2704638 3.5735536 1.6368775 5.4117293 5.287578 1.5419488 -3.7209573 -2.3949687 3.068498 -4.6534004 5.1934013 3.17717 -0.059471846 2.539041 4.892851 -2.131581 -2.3238425 4.2955217 2.674864 -0.5222974 3.0401893 0.32200408 5.143811 0.9138982 -4.002995 -0.14419909 -1.0328848 0.55000377 6.4956417 -4.53752 -2.4398093 4.1664705 -1.6517903 0.7604668 1.4025149 -1.5207789 -1.1312304 -0.0253883 -0.41668236 0.70392525 2.9443798 2.947268 5.5908937 -0.0605996 -4.091952 0.34214583 -3.9312096 -1.3495249 2.4619336 -0.76684535 4.5926394 2.5101924 -4.1794915 1.0753641 3.8551552 5.669395 0.64619464 0.6866195 -2.3598177 0.60413855 6.9358177 5.0743885 -3.6176507 -5.710103 -0.35364917 3.8380814 -2.538962 1.3679715 3.6208103 2.7315378 0.14503017 0.7429097 2.4955947 3.032349 1.6329347 5.9872894 0.4977247 1.3155444 0.57621217 -1.6993802 2.7304878 2.419854 0.2840889 -0.028587803 -2.295547 -3.0267372 3.397323 4.0533175 1.2751666 0.35128778 -0.33463112 0.21089248 0.69470364 3.089813 -2.9933894 -1.1201645 0.1650496 -2.034886 0.64134294 1.1890986 -0.90461767 -2.1178482 0.9840015 -1.8279452 -3.2412379 1.0305651 -3.7880385 2.6822495 -5.6148825 -1.081631 -2.3054595 2.4081883 -0.7451089 2.8221145 0.6840185 2.953372 -0.6203293 -1.5073497 1.3634529 0.22201824 5.3798113 0.0119716115 -4.41481 -1.2498146 -0.7957556 -0.4476673 2.2259266 -0.5292946 0.849416 1.3476256 2.8163507 -2.8056448 -2.652619 0.66227436 1.0598153 1.3925114 0.40073264 0.33672523 -0.6821418 -1.5379299 1.6902368 -2.374374 -1.8469282 -0.9605799 1.9582877 -1.6816332 0.44449136 -1.1958343 2.561185 -1.3891397 0.81031287 -0.24165767 2.8103292 0.67288005 0.08120921 -3.4321032 -0.2395409 2.0645132 4.4397254 2.644511 -0.39714122 -1.7997048 4.981943 -1.618383 -2.9193685 -0.6112668 -0.7823106 3.1586018 6.6765947 -0.68308544 2.135723 -1.4211891 4.5449824 2.2102647 5.9129868 -0.593266 5.2352476 -2.8136241 0.5338255 -4.483523 -0.70828533 -0.22974078 2.3379805 2.7661588	2-ethylhexyl sulfate is an alkyl sulfate that is the mono(2-ethylhexyl) ester of sulfuric acid. It has a role as a surfactant and a carcinogenic agent. It derives from a 2-ethylhexan-1-ol. It is a conjugate acid of a 2-ethylhexyl sulfate(1-).
70679232	-11.8817835 28.485844 15.988426 -2.5142689 3.386544 -80.50548 9.796246 -1.9386959 49.02042 17.643158 -1.5918058 -19.424723 -38.613785 25.193771 21.341982 -11.616135 21.626593 -35.97246 -96.71017 45.99128 -23.648565 -62.23196 -45.740303 -20.415031 -37.048717 9.299018 11.063455 25.23207 6.5733805 -25.648897 9.779511 -7.7375145 12.320866 36.014442 68.74959 0.7149441 -20.435558 42.382698 10.050436 0.60349834 -44.31188 17.747211 -7.893543 4.435902 -12.71381 -0.77581215 -3.970338 28.275002 -4.1530204 85.81404 29.908934 -12.918191 41.285442 6.6506367 63.999325 0.69496727 -15.73914 40.223316 -15.402014 -8.71292 18.418661 -29.555964 4.303384 22.603441 -25.849953 0.46494633 18.926561 16.080198 -2.1638522 -30.906612 3.0770864 18.668882 -43.781624 18.504435 -0.091442645 -26.51665 -70.96014 45.643013 -3.6210003 10.701759 -40.61156 -29.55468 -22.13477 12.362972 23.474174 -10.253073 36.40549 10.950513 33.065548 -14.352537 -6.2209578 -0.32660145 -1.0061396 15.718874 -8.470325 -19.858847 36.095642 11.25199 1.1512535 -15.348021 39.93328 -3.6484423 -56.030888 -2.4549801 36.53736 16.894365 -5.4692855 3.5171778 6.8573236 22.075315 -30.481943 25.34497 14.566171 -7.6885395 59.481052 -38.612255 -17.226767 21.998663 42.24876 32.44083 38.02841 13.94781 -45.98462 -15.259765 27.946623 -80.99302 67.62491 32.884216 -50.495052 33.87251 0.2140482 17.550646 -51.80238 68.64981 86.469315 18.491314 20.552107 -14.109182 63.95457 56.33073 -33.039436 -1.1665193 14.016559 18.26948 90.10939 -32.452614 -31.106813 67.08025 -51.769516 8.627038 35.592785 17.326674 -39.095314 17.00619 -0.030835152 23.40968 74.3763 41.311626 81.13632 -18.138195 -76.13135 3.895565 -36.357574 -2.3536575 24.72183 -11.007218 113.37751 32.582485 -45.705017 -0.016236216 33.265404 45.813526 33.725185 -9.233255 -13.058894 1.6886573 54.452106 52.526093 -13.41328 -9.0535555 -43.348907 9.69929 -40.303257 1.4267968 4.995713 -14.650873 10.98402 -32.69366 14.033578 -4.007169 27.518883 21.63922 10.834447 27.055208 4.3782086 29.219564 7.091458 4.048382 9.175078 9.990417 2.0172038 -7.2289762 22.263435 55.607944 21.236664 -4.4748983 -9.350341 2.592872 -2.889218 32.453506 8.258204 -11.969051 -30.907703 -16.657518 -21.201199 35.31837 -9.499274 0.30858195 19.905787 -23.985643 -8.993214 -2.1570005 -3.679336 38.40062 -17.171556 -38.439735 -40.16217 13.537786 18.183605 21.054605 -0.35564575 10.289061 10.516366 4.70374 -9.148644 6.71078 44.26705 -3.7049482 -57.204952 -25.809477 -12.161515 -4.8958344 -1.5548623 -11.30499 34.300488 9.597592 7.085179 -29.942308 -10.817565 -8.762423 14.099281 13.875503 -25.19232 23.530142 25.5063 34.873222 0.49594733 -59.921253 -26.11117 15.246747 -28.73902 -26.064909 9.886872 -6.223739 8.887434 -17.04046 28.510742 23.610165 41.38223 -9.515968 4.0797167 2.1449745 6.408472 4.1791043 61.88177 56.61198 -7.398292 -27.802626 30.786762 27.242405 1.1871413 -11.755109 9.839839 2.101972 40.05375 -36.65367 -23.554066 -16.353548 49.433685 13.339458 21.602283 -25.292702 71.129005 -6.915796 18.698517 -61.217945 -11.461928 -15.52604 33.96801 16.130657	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is a branched amino decasaccharide consisting of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl trisaccharide branch and to the reducing end N-acetyl-beta-D-glucosamine residue of which is (1->6)-linked an alpha-L-fucose residue. When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker adalimumab, the two terminal galactose residues may be either absent or alternatively the linkage to the GlcNAc residues may be (1->3), while the fucose residue may be absent. It has a role as an epitope. It is an amino decasaccharide, a glucosamine oligosaccharide and a N-glycan derivative.
136212575	5.0785737 9.567683 4.0884967 -7.3172297 2.6144218 -7.249442 -3.7914455 7.661397 -3.6375413 6.08228 9.846549 -7.078669 1.7161328 -2.3344579 -0.92153084 -5.4933586 -0.22568876 6.76859 -12.22278 0.93389916 -7.535815 -5.057966 -2.6427693 -12.68038 -6.048043 7.0302753 0.5866956 10.861164 -7.5816884 -7.352686 0.1923113 -6.5169086 -3.322179 6.7803497 11.078845 6.4631224 -2.95058 15.247958 -2.5840387 5.1402626 -3.243055 -8.737498 -2.5248094 -5.339508 -11.255129 1.8126158 0.23156227 3.6573095 -2.1274207 6.093576 11.582178 3.094062 8.502756 5.927146 6.744635 -8.964332 1.3167443 -1.3693851 -2.5199873 -5.0257044 0.025955677 -11.609847 2.746574 13.752248 5.383036 1.0611457 1.8508747 -3.9256275 7.1086516 -2.0815344 0.7460815 0.779754 -7.306765 5.7375393 -3.11049 2.5311267 -5.5214353 7.9403105 2.7957444 3.8964992 -7.214204 -2.5910783 0.9259817 6.349295 0.96948224 -1.3297284 6.6521397 6.3631253 14.901831 -5.969569 1.7196068 5.9815626 6.776303 -2.365094 -3.1037588 -0.3881663 4.6853185 -1.3620665 7.101512 6.1036186 7.264013 6.053665 -6.4735427 -2.432241 -9.746722 3.125685 2.1942937 -1.5643907 4.756932 10.874148 -6.636438 1.6672025 -10.850088 -0.6126318 4.3369427 1.8171786 -4.520749 2.4090362 7.7388725 8.67648 15.002003 2.6506498 -9.232831 -0.71010244 6.091153 -19.36472 11.433094 14.054584 0.4263815 10.312382 12.63621 -6.3153777 -5.8147626 6.187465 10.045584 -2.1664996 5.4410696 3.1343367 16.724142 2.442108 -6.2934904 -0.035460122 -0.33825886 6.474877 14.07187 -17.61068 -2.2433357 15.072544 -11.296577 2.0592139 4.375179 2.1600218 -10.907542 1.0266721 -4.0292377 5.187902 8.158738 14.0861 17.809504 -2.295683 -13.252143 3.3145382 -7.901169 -7.9132166 10.2937155 -1.6631851 8.430243 9.582196 -9.497356 9.140886 7.1830297 11.663807 -0.14650807 -0.8430105 -3.0341163 -1.9588537 17.411142 6.3797965 -8.785079 -13.386074 0.8594181 2.8186798 -5.8776817 0.35981405 7.2953343 4.345324 -1.0710101 0.9144217 6.075922 8.433122 2.83669 16.953981 -2.3968387 -0.6689553 -1.967746 2.0776815 2.7628574 6.476375 3.4145935 2.5142426 -9.909484 -1.3246632 5.059526 6.05265 3.367744 -5.55552 0.14079565 0.0458252 1.657869 3.845367 -4.96952 -1.6339711 4.115954 -9.820707 -1.8823007 -0.9112603 -5.4787455 -1.5356759 13.036998 -3.398347 -4.055849 7.01523 -5.8180456 6.081949 -19.801622 0.21514983 -6.6016035 0.44550845 -6.1796184 6.6668687 1.1880333 4.7003217 -4.6972957 -6.149647 2.7196293 -0.32896742 14.855233 -1.590566 -5.905971 -0.97765577 1.2505318 -1.102057 4.077227 -5.535529 6.4531727 2.8143942 -0.1568914 -1.2063173 -3.3342168 9.974727 7.1318445 -0.01900518 0.8031388 1.3257883 2.1827643 -3.0843225 6.6898704 -11.580393 -6.0893736 -3.7384386 4.151581 -5.6926446 -0.04299146 -6.2255654 8.803474 -0.8164368 1.1971239 -5.138728 8.919347 -4.7424483 -4.913286 -1.2487818 2.9596488 -0.64063996 5.630651 14.103233 -3.0623183 -8.333392 7.284578 -2.2682657 -2.445464 -1.8486363 -6.7541943 -2.45957 11.872805 2.5593212 1.9811966 -3.6348333 7.7088146 5.2466893 9.690664 2.427997 7.9822574 -3.2673123 6.1892014 -7.4611173 1.349184 1.0022544 4.5728483 6.4390545	1-(10Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-(10Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine.
6999115	2.5079067 7.600814 -1.0114827 -2.8441052 -1.9189352 -4.6109796 -10.32137 0.61588824 -3.7882419 4.0719204 7.1379304 -4.8506355 1.2082833 11.011567 3.631216 2.0258553 5.9643083 0.75215423 -9.0642185 7.0839996 -5.920073 -1.1057733 -4.3747635 -6.699447 -5.102061 -0.84563303 -1.3089781 10.582371 -2.3098493 -2.3880994 1.7245795 -0.1113486 1.6189588 5.1072464 5.643623 0.6825156 1.5494835 4.2677784 -0.78344387 -2.8217363 -3.60602 1.325652 4.085366 -1.6436702 1.315102 -5.3062997 6.0929446 -4.410449 -0.28506422 3.3376515 7.4750586 -3.614946 5.188788 1.6249475 0.23007512 1.3509116 -2.34174 0.64159787 -4.289109 -0.38150787 -0.6479817 -2.1657896 -3.2910378 9.25446 -0.39351344 -1.196897 -1.0183551 -1.4853805 1.7637019 -0.1066878 -1.2312372 3.9386032 -1.8639671 0.3225407 -0.5538642 -0.52061594 -6.8569818 10.339429 6.5925317 7.4084954 -1.1715645 -2.2001362 2.7334135 4.0538955 -0.6795345 -4.944049 1.5955576 -4.8514915 11.675671 -4.00029 -1.3150729 -4.889911 -0.7541302 1.1457546 -0.38028568 3.010316 -2.0884147 -0.81619465 -3.6619434 -1.0564941 0.51145524 -5.981154 -7.354623 -3.4238703 4.7284007 3.3188438 -2.1514926 -5.7432146 -1.3629016 4.8413153 -2.7920883 -4.492369 -2.1068494 -0.8244362 7.6125636 -5.6950035 -0.8944427 2.449334 6.25027 4.0928254 2.0429194 0.02767023 -5.791254 -0.14235665 9.104253 -9.660582 8.270216 4.307835 -1.8613192 2.2221143 3.0302296 0.26384234 -10.238623 1.9287825 8.890386 2.4444907 0.82835895 -2.1911805 2.6533499 5.284568 -2.949561 0.24722296 0.5892117 3.9174545 6.2474365 -5.2460017 -2.510383 4.3483667 -6.7896748 3.6583326 3.6785967 -0.9094105 -11.276375 1.9642706 1.3364037 -0.91851544 3.3436038 3.4202154 4.032866 -6.377902 -3.3583279 0.5804836 -4.996353 -3.1266496 1.1775326 -3.897301 9.30499 4.672847 -1.793057 -1.6944575 -2.7594557 -0.22850007 4.018717 -2.7696066 1.4614309 -1.9925703 1.94696 1.723799 -2.9133022 2.14381 2.8149312 1.8093954 -4.2751694 -1.9135728 6.6301746 -2.739171 -6.12946 0.4593958 -0.48446524 1.7372329 9.318024 0.7657241 0.032453865 -3.192024 -2.6483831 0.44122398 3.4096546 -2.2574272 1.7825474 1.4185367 6.316028 -3.6778026 4.0262165 2.496618 2.4332404 3.0643463 -1.035577 -1.91833 4.3889465 4.9226604 -0.12564434 4.7904215 1.5398878 1.4105436 4.619103 3.0454042 0.13791475 -0.26114497 -1.7026826 -1.8381755 6.0495014 -9.559944 -3.5080795 -2.8872912 -7.122009 -1.7813756 2.5368993 -3.8177743 1.2556816 -0.60208803 0.86500216 5.1299257 5.910257 -2.6487763 1.4519062 1.5580865 -0.37179527 2.338234 -0.30056477 -2.2447393 0.25031424 -6.998944 -1.6991363 -0.6503924 -2.105423 -1.190857 1.9967973 1.4041172 -5.277886 -0.09733126 2.6516047 4.2081304 6.6791005 0.070969515 -0.9758496 1.8317459 4.132274 -7.4671016 -0.61222607 -4.0500937 -3.4698656 0.3053133 -7.095286 0.71916616 -8.759211 -0.9669727 -1.8072314 -1.9437996 4.3624897 4.8980784 -0.092920855 -3.5535393 -1.186855 6.1040816 11.869699 -5.3348827 3.0026138 2.893916 -1.4570444 -4.122798 -8.766557 -7.5867667 -6.6136384 6.228927 3.1692164 -5.8441205 -1.0845847 -2.7987134 4.53897 -0.27221996 0.973033 1.4417369 11.010243 -3.3421507 1.7137638 -5.4359646 0.1706765 -1.5964372 -0.46348625 4.2860866	Quinine(1+) is the monoprotonated form of quinine, the predominant species at pH7.3. It has a role as an antimalarial and a muscle relaxant. It is a cinchona alkaloid and an organic cation. It is a conjugate acid of a quinine. It derives from a hydride of an (8S)-cinchonan.
453622	-1.1314497 3.634992 -1.5036554 -5.682548 -1.2992033 -6.8059144 0.8434013 4.541188 -2.3240385 0.6367333 1.4020183 -6.8154254 0.13266882 -2.573028 -2.0912778 -3.8170118 0.14913327 -0.4737889 -6.9017954 3.9938738 -4.966281 -6.257236 -2.67657 -6.380765 -1.8104199 2.6718092 2.7750835 1.9981966 -3.749178 -6.676217 -1.2550515 -2.9512572 2.6248631 6.4588747 2.4295185 4.7747746 -1.4645681 5.2512536 1.1316783 7.851407 -2.9673188 0.3648936 -0.719651 -1.1278831 -8.344739 1.4501173 -1.1614261 2.7770321 -3.3153703 4.8583193 3.805487 2.0243232 0.81382203 4.4643354 4.321486 0.32719713 1.401159 0.6542459 0.6223654 -2.2794695 -0.21397471 -4.76376 5.1854153 5.654684 -4.8417883 3.7910347 3.8188608 1.9690139 1.3599329 1.2540927 2.596918 4.663163 -5.314302 0.48062697 -3.5059738 -1.8996949 -3.4935024 0.67836213 0.32531834 4.3733783 -6.010179 -4.777169 -1.4260256 4.269265 3.68284 -3.5453703 -1.4052005 4.6247296 4.151403 -0.037800908 -0.5915206 1.27718 0.13567401 4.603163 -0.36949953 1.3207376 1.1897062 -2.0984795 -3.2445164 0.64485276 2.2282548 1.6953113 -4.215161 -4.2088327 -1.9792905 -1.1278929 -3.2043636 0.26293215 -0.86068285 3.5322247 -3.3906837 -1.8664613 -4.9029965 0.45167187 -0.6133587 -1.779133 2.120643 4.07428 1.7763338 5.436984 1.7733492 0.6499704 -4.535744 -1.7540572 1.3970298 -3.6806405 6.9992733 7.7036624 -2.279524 0.7528521 6.7926455 1.0227907 -4.1781826 3.8627949 5.59267 -0.8584089 -1.7715535 0.27661318 12.371407 -0.74660987 -1.1279125 -0.13338539 1.4665114 5.768579 8.132267 -9.286325 -3.4001613 4.42277 -3.9249108 1.8638773 1.9795821 -1.6167344 -5.7332387 1.9907172 -0.16468517 1.5051485 7.6918945 4.3196607 6.5876923 -1.6465116 -8.819728 0.9252147 -2.2715576 -4.375158 0.9504114 -5.9074106 9.210187 3.84835 -4.3353977 0.8950981 -0.16100904 3.6344078 2.3689969 1.0362179 -0.83563846 -1.8031982 10.959968 6.511306 -7.154199 -8.536963 4.9357243 -3.3438597 -6.429199 3.1173272 5.8284802 4.336124 -3.2786453 0.16435832 2.924086 4.2315545 6.630702 6.4029994 2.3192983 -4.0056562 -2.5795074 1.2321978 2.9365895 3.5705423 1.7476766 -2.4668481 -6.4684534 -1.1253976 1.7416136 4.2947326 -1.2124138 -2.6800025 3.7439945 1.7984546 3.8198829 3.6573186 1.2186188 1.4511099 0.29855746 -2.2797608 4.5378428 0.61664546 -6.7868457 -1.941905 5.9233413 0.0039262325 -1.4662678 4.3286753 -5.3241854 4.548612 -9.281699 0.78990895 -3.344484 4.2141576 -5.42235 3.6436915 0.545813 2.441667 -6.310841 -3.37534 1.3592703 1.8091288 4.6349297 -0.02640897 -2.4216974 -0.6375602 1.2878963 0.2667572 -1.2644311 -0.012559742 1.5929642 -4.6626635 -0.5876515 -1.628985 -4.0782275 1.1232502 6.9010878 2.0303416 -2.2241626 2.8372371 -2.1552675 -0.28706136 7.086436 -3.6808903 0.3939272 -1.2489295 0.7007341 -6.294182 -0.513934 -0.2762075 1.3427192 0.7970319 4.0309076 0.43167892 4.6009436 -4.410091 -2.9260318 1.035286 4.4184313 4.6388288 4.9461474 1.267461 -2.446206 -0.9617983 -2.259194 -1.9903398 -5.8018537 0.71780694 2.204933 0.07311989 5.431062 -1.5425671 0.6815059 0.3734656 4.4069 -0.3077845 9.319966 -2.9991436 4.7642956 -2.638071 -1.7981492 -6.131461 1.8181357 -0.29907712 5.7455735 3.3306231	D-gamma-glutamyl-D-glutamic acid is a dipeptide consisting of a D-gamma-glutamyl residue attached to D-glutamic via a peptide linkage. It is a conjugate acid of a D-gamma-glutamyl-D-glutamate(2-).
441451	1.1651815 3.436009 -2.026455 -0.74609244 -0.7869688 -2.421835 -1.2522843 1.3497761 -1.626481 2.524707 0.99736917 -3.521947 -0.011923593 2.3264751 -1.7394726 -0.5730876 2.6306226 -0.8826276 -4.7672424 2.7585335 -2.9980073 -2.885335 -3.2927833 -1.9619106 -1.7956681 0.7316639 0.0642807 2.8841527 -0.89686215 -1.3459253 0.4662422 -1.1987498 0.49514383 2.3200452 2.6478853 -0.3739493 -1.5366833 2.067024 -0.9596181 1.7588797 -1.3392222 0.015089113 1.3339546 -0.42654943 -2.3557806 -2.0014448 -0.36946124 0.095122956 -1.1011487 1.6650188 2.1921213 0.12417042 0.39416254 2.1507344 0.48470354 1.8582269 0.5659343 1.0816505 0.15633893 -1.054103 -0.28010243 -1.7943374 0.49965745 4.3637366 -1.3250533 0.97102106 2.3476818 1.7543762 0.48747003 0.47830746 0.9884485 1.6767005 -1.6958898 -1.4137995 0.5075161 -1.2363732 -1.3783841 2.7196884 1.4089115 3.0358286 -3.017602 -0.8838562 -0.29566294 3.304161 1.8756521 -2.1168797 -0.06447458 -0.07329962 3.5588603 -1.3365881 -0.29109448 1.1704302 -1.6620252 1.8257784 -2.0770657 1.1311677 -0.46280092 -0.63471806 -1.3998007 0.50900286 2.113632 -0.86661 -2.5674899 -0.5163258 0.5656543 0.565429 -1.1243757 -0.41001707 -0.8013676 1.229966 -0.94693094 -1.2722474 -1.1542923 0.34937108 0.7665229 -1.5260249 0.8434638 -0.26946178 2.83133 2.0696816 -0.43403357 0.9485449 -3.1544363 -1.0630902 1.6102898 -2.0663602 2.947382 1.5877274 -1.0039794 0.40995365 2.7112427 -0.373345 -2.884699 1.2432868 4.0320783 -0.3402592 0.2849434 1.8117203 4.1414995 0.9806334 -0.75061715 -0.86435395 0.57845485 2.815896 3.5692685 -2.2711022 -1.9924953 3.1573956 -2.919736 0.6130411 -0.20419206 -0.376729 -3.6546273 1.8160275 1.3298228 -0.0037113428 3.2970831 2.7669668 1.197812 -1.1024793 -2.4579637 0.9772989 -1.456223 -2.3622286 -1.4169003 -2.10876 4.4834685 1.7131827 -0.34456778 -1.0904723 -2.1580708 1.7832733 1.0890356 -0.9998563 -0.15396854 -1.5795436 3.93011 2.6045883 -1.7334522 -1.2651863 1.9190948 0.005794704 -2.231196 -0.42976794 4.1334705 0.6010349 -2.1706977 -1.0607963 3.1686382 1.7723557 3.4082177 2.6994956 1.2633066 -2.5829315 -2.2526183 1.7157177 1.8857247 1.1677103 1.7504075 0.17673635 -1.4687536 -2.0347757 1.7640841 1.8858528 0.54008996 -0.97611326 1.0947851 -1.2550604 1.608121 1.1608105 1.5254697 0.8694416 -0.4322564 -1.4904253 1.680603 0.85478044 -1.3119345 -2.2640455 1.7844957 0.15414514 0.16858736 0.74199796 -1.4904424 1.9882439 -4.985463 -1.0347283 -3.0245044 -0.36679488 -3.0934954 2.409246 0.2084266 1.1941383 0.1638511 -1.2249489 0.72823036 1.6378864 2.3050356 -0.13678521 -0.52067775 -2.7109337 -0.04036069 -1.358473 -0.5112335 -0.5479138 0.040311396 -1.7393407 -0.2531916 -0.713189 -0.9312041 -0.66714877 2.4184918 2.302977 -1.788849 1.7475264 -0.113290906 1.4793427 3.2084222 -3.8173914 0.15186451 0.20645547 -1.1976664 -1.6200893 -0.94328964 -1.8329601 -1.6968745 -0.5186464 2.8285732 -0.1774071 2.5935194 -0.74133086 -2.3056653 0.0016049817 -0.15166661 2.2129042 1.4684138 -1.4265702 -0.28318593 0.822279 -0.456472 -2.458005 -5.602039 -2.1443543 -1.2009857 0.6253321 1.8231897 -3.0797994 -1.722719 0.3014862 3.161285 0.08142193 2.727615 -2.1023147 4.035998 -0.14704171 -1.3889222 -3.5624394 1.0815209 -1.6883951 0.9765665 3.0224679	(2S,4S)-hypoglycin A is a non-proteinogenic L-alpha-amino acid and a 2-amino-3-(2-methylenecyclopropyl)propanoic acid. It has a role as a phytotoxin and a plant metabolite.
71728362	-0.2956296 6.824905 -0.9325093 -7.712558 -1.8755131 -9.948259 -3.4565527 2.5844555 -6.3119636 0.70669866 5.1484494 -6.8444757 1.7127287 1.1163632 0.6835399 -3.0267441 3.3312278 1.3630587 -8.758687 8.122955 -10.892827 -4.8789277 -3.1576047 -9.403623 -5.095691 1.469906 4.7864404 8.104257 -4.5455704 -6.0934963 -0.3850229 -2.503761 2.5915904 7.4775443 4.535825 5.557312 1.3714495 4.285064 -0.93449825 8.970826 -3.5683322 1.3535291 0.32514498 -1.9669479 -7.6256185 -2.633919 4.999462 0.68675995 -2.41673 6.8585024 8.031603 3.0035474 1.6856269 5.270504 3.468177 -1.1628573 4.2568874 0.12133454 -4.6765904 -2.1974926 -1.2139369 -2.599091 5.8562922 4.7185664 -6.3742294 4.6929274 2.2037535 4.2305627 0.5128216 -0.32065752 -1.0231863 10.278395 -8.06318 -2.6080415 -2.4165025 -2.1827512 -7.5322857 2.8197067 4.925357 11.139939 -5.6524158 -5.543367 -2.4993465 8.155793 4.173321 -5.1677065 2.3573298 1.4323809 10.323592 -1.8991894 -1.0904981 -2.0936913 -3.224097 6.6824656 -1.7808176 4.6358027 -1.6856104 -0.57891583 -9.223766 0.79223454 0.7335108 -3.0603182 -8.31967 -5.854792 5.728491 -3.9791489 -3.9887729 -4.946228 -2.5423024 8.498665 -5.1904283 -8.754337 -6.489122 1.7395494 6.6543345 -7.3825235 5.232527 5.965249 2.954321 9.335348 2.5807803 -1.3729701 -7.9171667 -1.315371 10.750417 -11.528943 13.196815 10.346262 0.79123205 6.2278543 13.735547 0.7979896 -12.876432 8.352457 11.350581 0.102225915 -1.8523297 -4.9250197 11.433571 5.9249787 -3.766173 -4.702752 2.4834406 10.109735 11.244955 -11.741461 -2.1404037 5.412912 -9.258189 1.4851255 4.3080564 -1.5803751 -11.395561 2.6836889 -1.0242476 -3.6112213 8.717847 1.9874071 7.1839414 -9.32654 -9.18654 0.7365652 -7.266085 -9.0067215 2.2016408 -10.01457 14.2198715 5.109093 -4.961248 -2.1019888 -7.0589995 3.640292 5.7966623 -0.106490046 1.3955293 -5.8240094 8.127916 10.657986 -11.223203 -9.893399 11.424235 -1.4097862 -5.6635323 4.4268684 9.360286 0.25114477 -5.6340714 3.8628435 1.1948813 5.4630456 13.196954 5.287031 3.7433062 -7.208141 -6.04371 0.28068918 6.776429 1.937223 0.13185525 -2.6083374 -0.9029745 -9.064357 4.5538793 6.1793413 -1.8408953 0.9221133 6.302362 3.8841424 6.0946207 7.6593595 2.5602448 4.4803963 1.312364 -0.84798694 8.466633 4.8461432 -8.248798 -1.1107748 0.09618357 -0.15322728 3.8557 -1.7882625 -6.9578247 -1.5037012 -10.042821 -0.24088338 1.0262038 0.32935613 -5.2036743 2.963135 -1.6475359 4.0428667 -4.624714 -3.9555516 2.4392867 3.1710007 2.5343428 1.272249 0.55292475 0.97791326 4.6922126 -3.6376624 -4.4446635 -0.8959235 0.104028866 -5.703696 1.528106 1.1572937 -6.3175793 4.249517 9.419471 6.1445518 0.99763656 3.0909536 -7.607657 2.1010013 10.101702 -7.32377 3.7240677 -4.145218 -1.8671386 -5.5441747 -6.785344 3.0031705 -6.3357906 -0.28021792 1.5360028 3.7711937 7.465175 -1.4435861 -0.8324379 -0.22364679 1.9634821 9.701639 12.710891 -7.1393514 0.32960582 2.2102213 -5.2117343 -3.7455595 -9.439539 -3.9664536 -4.8137345 6.686809 6.887363 -4.9749775 0.82108986 0.7588149 7.306402 -3.935023 10.454268 -1.740029 10.187328 -5.351143 -2.0757475 -8.354911 0.83385277 -1.1272489 4.8148246 5.0426273	Pro-Trp-Val-Gly is a tetrapeptide composed of L-proline, L-tryptophan, L-valine, and glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline, a L-tryptophan, a L-valine and a glycine.
86289227	-3.3247774 22.17748 6.3507047 -5.2300677 -2.7327092 -36.965145 0.8871259 2.2455318 17.10532 7.684075 2.7968948 -8.984933 -18.212482 10.251079 5.3649583 -1.4566036 10.578539 -10.922048 -46.290802 23.375366 -14.696018 -29.444792 -22.713663 -11.356158 -15.719242 6.6109037 5.559254 15.28571 0.7041812 -12.375618 6.718997 -8.739413 2.0545344 17.542051 31.643282 2.931912 -8.574977 22.158005 -1.5073113 0.17792273 -20.499914 8.454721 -2.1510172 -2.8755732 -10.302873 -1.2238497 -2.4395711 14.356116 -6.376625 35.453526 15.156893 -5.7256856 16.23637 4.133565 22.419062 2.010465 -2.5783563 20.238417 -8.404174 -8.0747795 8.366449 -15.628678 7.856305 20.289515 -11.661272 -2.2394357 13.614104 6.677491 0.90528 -8.568585 -0.0739352 11.341106 -20.744884 6.9647913 -0.4018461 -7.42385 -27.469421 22.621853 1.8051367 9.151099 -20.170572 -13.51962 -6.619647 7.264631 11.83551 -8.847639 17.67722 7.7002573 22.57074 -5.5056176 -1.4915336 -3.746295 -2.4389708 5.47287 -5.154897 -1.1039928 13.84459 1.5706865 -0.30575493 -4.3296957 20.473192 -0.6334368 -24.601532 -5.7445383 15.175953 4.476593 -4.7097454 5.722492 2.5327096 12.201791 -14.93743 5.608558 2.950717 -2.611441 29.516294 -15.953355 -11.69885 9.46231 18.83868 13.936235 13.401372 9.319484 -27.59343 -5.0411 11.983946 -33.10876 28.882261 21.086569 -21.496466 15.483682 3.044314 8.250697 -26.490902 29.63748 41.609055 4.2973866 8.202301 -3.7136364 35.305454 23.198338 -13.563019 -2.3723633 5.1720715 12.144453 38.804035 -22.355389 -13.22268 32.607323 -22.447254 3.858095 13.729126 10.465452 -20.881786 6.730114 0.5689615 12.802067 37.558697 23.539007 33.808197 -10.0514345 -31.03772 -1.2561538 -19.352121 -1.9838082 9.487982 -6.1908536 51.03095 10.219374 -20.400124 1.4765477 13.735237 19.898802 16.030334 -7.736344 -7.912973 1.3445647 31.724676 27.20975 -8.920847 -6.074387 -17.861021 -0.94808394 -21.157953 3.2110472 7.2956514 -2.2413354 6.587271 -9.859409 10.404986 1.3272159 15.011044 14.997589 5.8016906 8.279613 1.8029759 14.150751 9.902681 3.7948701 3.5512128 2.6661842 -0.80980635 -1.2068243 13.766677 25.845497 13.304587 -1.3125764 -1.9499881 -1.6953888 0.79990065 15.663512 7.9675965 -4.16855 -13.357824 -6.473779 -6.0791416 14.040857 -5.792537 0.6339875 12.780835 -7.3432474 -3.3858554 -1.7201072 -1.8143663 21.268604 -16.00297 -17.827942 -17.004349 10.527912 3.2971387 10.662662 0.96661115 7.6224246 1.7477189 0.84890527 0.6354409 -0.12601417 20.298964 1.0054893 -25.732708 -15.2417145 -3.0252926 -1.2841116 -1.2831373 -4.2498493 20.948107 -0.0827777 -1.4278563 -11.046612 -5.448521 -2.7420986 12.076234 6.1275163 -8.850721 11.998071 10.453272 10.870954 2.6288543 -27.9251 -8.872671 8.385151 -11.838805 -12.609894 5.969501 -2.1925604 8.375954 -8.280642 14.269201 6.668258 18.162033 -8.610644 2.627848 4.138633 -1.8159525 -2.358673 30.458378 28.57535 -5.0991907 -16.032139 9.340797 10.708351 1.1061132 -4.8281145 2.9761598 1.7439862 20.340937 -17.730429 -13.031203 -3.9857883 21.836676 3.3885908 11.401753 -16.805992 34.90393 -8.657298 4.324784 -31.705946 -7.7868767 -8.03044 17.17126 10.838129	Alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-Kdo is a linear oligosaccharide phosphate comprising an N-acetyl-alpha-D-glucosamine residue,an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence. Corresponds to the icsb mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino tetrasaccharide.
44224044	3.9879277 13.198428 -8.464892 -32.929497 -14.273644 -11.760961 -11.452987 19.854622 -13.711622 30.163523 25.812386 -19.716816 25.031816 12.347748 13.901489 -27.293991 17.978697 4.979484 -47.355175 -21.535881 1.2755859 -20.41649 -17.653124 -35.333202 -16.614706 -2.7032294 10.78726 61.727444 -20.364561 -24.77583 -7.110594 -0.11660704 10.894747 8.996013 37.58303 18.118235 -1.0688543 20.436337 0.6465798 0.05580423 20.24594 -13.727963 -1.46959 -28.608042 -34.28697 14.547005 0.5719887 7.14143 -5.6336555 17.14377 28.7962 -13.791942 32.964394 34.264656 22.510468 -13.389553 -12.696204 -11.209949 -5.767646 -27.07971 19.788147 -25.8256 5.237967 44.067303 -15.443448 14.843533 10.027002 -14.11492 33.11154 -0.6123817 19.215067 16.829882 -44.885864 10.65648 -11.8039875 4.2084746 -25.360985 10.947264 16.015162 -18.188004 -23.323107 0.48264232 -11.055109 16.381214 5.624584 0.7541127 7.7140093 -8.229245 27.417639 -10.634701 -5.1470222 14.348397 37.739643 4.334962 -1.7126478 -1.9557418 24.086622 -0.2901768 16.871908 -5.1217957 14.24691 0.011549719 -29.261452 -17.148079 -19.820713 17.387938 -2.4711874 -6.743551 24.032215 20.0779 -15.771454 10.017685 -42.73999 -5.764378 -11.25697 -15.0083685 -18.50044 12.35116 22.446632 45.99684 36.56162 6.418719 28.799126 16.891659 6.9338503 -58.999973 34.840534 36.076912 -7.1252127 35.188915 24.25996 -8.554318 -35.439857 23.394136 37.10603 -10.360939 -1.0992614 13.178608 70.52485 34.665607 -26.817802 1.736096 -4.9482155 27.774925 24.054554 -89.13927 -11.102877 15.967455 -55.329075 8.903261 -19.41917 -1.6755352 -59.8049 25.06901 14.276108 -6.1357403 25.065516 48.67603 63.226727 -24.692217 -55.863426 15.69761 -13.154404 -34.75039 12.615109 -4.5405326 8.347613 39.087048 -27.841158 9.803238 17.192692 39.812714 -4.1209807 14.506546 -23.771181 -13.575349 47.50857 33.014946 -21.22551 -22.977848 0.1352295 1.2221998 -28.923527 -3.4281232 35.447784 13.12596 -16.769445 1.6743574 1.8683671 9.081984 2.4614491 51.558926 17.62806 -16.481277 4.307806 8.188464 28.180153 3.0495367 7.0641475 17.634346 -7.0971456 1.5840898 21.460516 20.674505 -3.5093331 -9.613767 9.903954 -14.349919 12.728889 4.540737 -24.254772 15.300321 2.0310593 -36.325123 16.851372 -10.649191 10.187772 -3.387606 35.21579 -8.40764 -3.2766094 36.180122 -27.902441 18.86609 -50.035286 22.59599 -16.052841 11.1689825 -2.429619 10.940096 5.2203293 9.877327 -18.581402 -23.256483 12.49159 5.520248 17.82505 -22.917942 -17.828005 -31.902903 -6.683792 15.724226 0.9486161 -15.304058 -6.8470054 14.0823145 -1.9330227 -1.6429105 -13.151262 34.189137 13.368832 -4.115197 2.5779386 5.6022115 7.5875072 -11.165482 21.435717 -25.980295 -13.646279 -10.80774 -7.209857 -41.772175 -17.63709 0.611513 4.781909 26.205416 17.382637 11.528986 17.843266 -12.075696 -19.811386 -8.727562 18.57212 9.438774 2.3875384 31.823765 -3.9634602 0.52598214 17.018536 -0.5927704 -38.515545 36.500565 -26.448738 -8.6833515 25.616276 -6.8530416 -4.5517335 -8.558868 41.04587 29.702072 32.471424 12.514214 20.449654 10.0943 -1.3217542 -22.913986 8.186739 19.261265 12.162723 9.384314	Heptadecaprenyl diphosphate is a polyprenol diphosphate compound having seventeen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
132282137	8.798835 21.352558 7.4418297 -9.6684 7.1131115 -28.718264 -4.7571793 17.313042 8.0969515 15.153828 16.792418 -15.155961 -5.267583 9.497769 6.309048 -10.623905 6.783256 -1.0570996 -39.87082 14.386242 -24.699057 -24.536842 -21.635723 -20.710018 -20.449392 10.912758 4.2629437 21.710546 -9.019327 -17.285297 -0.25434947 -4.154173 2.9407575 18.999655 25.936108 9.329246 0.6988913 26.207228 -2.2997715 6.2446117 -18.656345 -2.223875 -2.753028 -7.8231587 -19.799213 0.29965743 7.6268773 1.2770033 -3.8702648 14.678922 25.709719 -2.6504617 18.081255 10.369807 23.782145 -6.871268 2.3744 0.49786717 -9.8112 -12.073829 5.933201 -15.945855 8.767586 18.695927 -2.079148 -2.1790512 8.22306 2.5281672 6.2838507 -2.0367277 0.11352652 8.577307 -23.619545 10.967764 -1.9998494 0.15023547 -23.433167 12.478885 6.123675 7.558152 -14.655157 -14.034581 -1.8237786 9.354427 4.9894958 -4.043525 15.887974 9.544566 21.522165 -11.361134 -4.0628896 1.7401048 8.073882 2.7353086 -8.813968 -1.0291177 17.40906 -2.2755952 7.8737383 4.161511 14.003745 9.32395 -14.696116 -2.386152 -1.7951806 0.6312722 0.23481643 -3.2047749 8.756086 26.520025 -22.399979 -1.6992924 -11.634343 -2.357544 20.948763 -3.2473695 -3.8286004 1.8250313 18.525835 16.682142 24.776405 -0.9438657 -30.616993 -2.2877617 14.286222 -34.05632 34.37488 19.783693 -5.711854 24.050331 15.663571 -2.0862906 -22.644924 23.869013 31.765236 3.125522 11.8203335 0.4705178 32.94597 19.157894 -5.1041136 -5.621427 4.0935807 18.810375 34.8339 -27.30925 -8.81945 34.98989 -28.177298 4.096507 18.746315 3.6770008 -25.797703 2.2079077 -8.225461 7.9596715 25.110268 26.105198 31.417933 -12.442056 -22.097345 3.268944 -24.77065 -12.801997 11.938924 -11.921051 35.277214 17.649086 -23.058743 1.1658471 11.29532 17.850502 11.592821 -8.008886 -0.120174184 -7.7533116 30.937181 14.768943 -3.8368022 -10.088218 -0.2961354 0.50082296 -11.851313 -2.4416199 13.898272 0.8628745 -3.1065278 -5.294801 5.61447 2.4435003 17.394098 18.899616 1.7962984 -2.2622705 -7.6489863 6.8488755 2.640987 -0.450201 -0.30195206 0.14073084 -11.626522 -11.045156 14.483947 22.870888 5.324059 0.8266473 1.774031 -2.7806687 11.878916 15.544785 2.061619 1.0870528 -1.8613776 -1.4794284 -2.3939068 13.448054 -6.364151 6.582432 15.513914 -2.796134 -3.6861284 -7.2371206 -10.62327 10.517539 -23.096336 -13.054147 -8.3246765 0.47050548 0.50659794 0.65122193 -1.2931218 13.752997 -6.2862625 -7.45454 0.48242807 2.4940424 25.791967 -4.274848 -6.387083 -6.332516 6.40273 -1.9800061 -1.1189762 -7.7936726 16.576845 0.6079876 4.995373 -8.132456 -4.462491 -0.62735564 16.936775 7.9603167 4.1765857 2.212073 -0.3455996 9.90018 7.428099 -26.160412 -8.782357 -4.5765076 -3.7979507 -10.915694 -2.5649743 -5.146767 9.606109 -6.048394 7.0884333 1.7010252 14.705325 -7.4619055 -2.5347865 5.730206 15.62906 -0.8600556 26.809378 11.804791 -2.2225518 -17.776686 3.5454066 3.6224298 1.2633103 -9.8044405 -9.00536 -0.71360123 17.709862 -11.313337 -2.6148188 -9.48604 13.595717 -2.3350978 19.077225 -1.1271043 22.117168 -6.4816594 6.31655 -23.613117 -1.5778949 7.568337 9.097458 11.065569	Oscr#16-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#16-CoA; major species at pH 7.3. It is a conjugate base of an oscr#16-CoA.
23677995	-1.6497326 4.355927 -4.8865247 -1.9409034 -0.49881452 -8.620658 -4.483137 3.4772997 0.5371668 1.5964708 7.792359 -7.9547873 -0.9599533 8.441993 5.3793955 -3.3184202 3.7434635 2.087099 -13.3489275 2.9274933 -4.29033 -6.1211905 1.4612703 -3.6759083 2.0260592 -2.5979834 -1.024541 7.3522725 -4.0114503 -4.4448066 -2.9152582 -0.63696635 2.8934107 5.114443 1.2676694 5.789944 -1.2303194 1.7336712 0.924573 -1.8331513 -0.49668485 -0.20603716 0.07559508 -5.780741 -1.4802022 -0.54780823 9.12108 -4.916868 -0.98294073 4.4331284 6.37586 1.4131153 4.4757953 6.283245 -3.9011207 3.5980864 -6.4504023 -4.8061643 -4.6644216 -3.2449057 -0.41814515 0.2156525 -1.6941377 -1.3071219 -5.01252 1.5228068 2.547075 5.746063 -3.743222 7.283331 4.64466 -1.82428 -2.2057483 -1.2250562 -3.0397773 -5.792444 -6.7029524 9.678272 11.604234 11.810401 0.8861741 -6.2775226 -1.7787015 1.9488194 -1.916329 -0.9376281 -1.7618951 -1.8044035 8.24013 -1.9679904 -1.0153047 -5.952889 -4.013462 1.192066 -0.18684489 4.0652094 4.884941 -1.065515 -5.3438416 1.5630012 -2.799961 -6.0161295 -9.249996 -0.92875624 5.7608747 -0.704342 -1.1563256 -3.036383 2.3562918 -2.2935765 -8.523685 -2.7287366 -1.3505114 -2.313158 7.816217 -0.79311866 2.1850748 -2.1650624 1.1658494 9.175886 6.296212 -2.2731621 -8.302876 -4.32906 8.267991 -3.7371914 7.413674 2.486551 -2.199669 3.0348103 4.6693997 -0.05106943 -6.774238 0.8685521 9.214661 3.559982 1.6668218 -5.120955 2.3894544 8.49666 -4.6456647 -2.6545506 -2.6895251 3.8601966 10.7039995 -2.5590405 -4.932973 2.7681966 -5.879262 -0.70366085 11.467636 -6.0713744 -14.097431 0.94853926 -2.3879452 1.1989746 7.107161 -0.47568998 -3.1848197 -5.7904687 -0.05043324 1.4405959 -5.547018 -0.19547237 6.6506286 -6.2767425 11.7694235 4.050947 -2.8346417 -6.3015714 0.58395255 -0.16810691 7.0972176 -3.3166127 1.5630059 -1.0797279 6.000828 1.0998845 -2.1924386 2.776546 4.2201962 0.16661981 -6.651213 -4.893506 2.337514 -0.67483383 -6.1660666 6.1219006 1.1072664 -0.5142037 5.0277834 2.8616097 2.7933955 0.6146556 -9.129538 -3.1753573 5.028334 -2.8459492 -2.0738893 -1.8599373 -0.27132317 -13.211932 4.824905 5.544282 1.3724049 2.567236 0.21006241 -3.2674322 7.5560675 2.78277 -2.508058 10.72505 -0.023128383 4.170283 4.5429983 -0.5177584 0.73599374 3.898651 -2.0528176 -2.9180536 0.4279583 -9.675699 -4.7152596 0.34073633 -5.5449924 -3.90128 7.662344 -4.351431 4.082277 -5.640819 4.523272 10.75528 2.330353 0.40043795 -2.9382553 -0.048383556 -1.222853 -1.1458877 2.3777564 -3.8565242 -0.27614963 -8.94872 -6.9794073 0.9017198 0.3192438 -2.8197412 6.3736243 -1.1781757 -1.7312301 1.0734947 1.8418846 6.5303507 4.5946803 -0.121267416 -4.16596 -1.1829127 3.1198673 -6.104885 3.3543396 -5.5389843 1.4223607 -7.2703595 -4.020158 4.9072437 -3.7994142 -1.1794927 1.5424216 4.285732 0.9168454 6.0139437 4.9433427 -0.8141541 1.9564967 12.97802 11.1030245 -1.5079447 6.3391767 3.2291932 2.2922018 -2.909187 -10.025488 -8.617183 -6.486671 7.3323774 9.105143 -7.845619 5.021991 -0.52325916 7.913232 0.9088315 3.9520342 -0.8260633 8.415677 -2.5982792 1.374265 -6.1528497 2.8898873 1.352057 4.140284 4.5228057	Nuclear fast red is an organic sodium salt that is the monosodium salt of 4-amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid. It forms bright red lakes with calcium and is a useful red nuclear staining lake with aluminum. It has a role as a histological dye and a fluorochrome. It contains a nuclear fast red(1-).
6923517	-1.5347803 2.9766061 0.85012925 -1.8879458 0.4385683 -6.3788185 -3.3174064 1.9602696 -2.9192214 1.367754 4.1770625 -3.40095 1.3104454 2.703556 1.4366552 -1.6929917 -0.8252481 1.9820108 -4.995532 3.006493 -5.653208 -2.6339617 -2.058159 -4.608913 0.15893435 0.565675 0.26054507 3.4617198 -1.5564258 -3.01021 -2.4613607 -3.8500578 1.6535516 0.7327883 1.2002928 2.1486652 1.597219 2.4453895 -0.08229865 3.485502 -1.7280954 -2.0074444 0.9026706 -1.4831762 -2.130267 -0.49588776 3.9253905 -0.12625486 -1.8187457 2.5842526 5.4339952 0.48225558 2.8298213 2.3399706 -0.26941162 -2.6287527 -0.2179355 -3.7871008 -4.0486865 0.25370157 -1.7070603 0.567343 0.3166133 0.59859645 -2.3289034 2.9516578 -1.5143669 -0.7587713 0.3365937 0.39036494 -0.33123755 3.6040277 -1.6380157 -1.2234228 -2.3517253 0.23235735 -3.1490955 1.4720817 1.5672015 6.3399835 0.7390754 -1.774635 0.64254737 0.96108556 -1.4296308 -1.1199596 3.295971 0.5537782 1.1935009 1.4776254 -0.6536319 -0.8843255 -1.505627 0.33940795 -1.7828484 1.4211327 -0.959988 0.3348737 -6.198797 -1.2054449 -1.3568704 -0.74682623 -4.219899 -3.1795282 2.1186166 -1.2531422 2.4332721 -4.0800695 0.23339823 1.2100651 0.036295876 -5.4199414 -3.2085726 -0.06455739 5.33504 -3.0538306 4.6641855 0.44601676 2.6774466 3.917889 2.5976057 -1.3455353 -4.875192 -0.26148877 4.3582807 -4.5367928 3.3671467 5.03122 1.7661521 0.87028056 6.6226 -0.44976535 -5.7316594 1.6752881 4.442041 2.1487153 -0.8906877 -5.4651074 2.8714585 3.3783286 -2.28609 -0.28502965 1.619034 5.5458245 7.698198 -4.053458 1.1870518 1.0414648 -4.03026 2.478169 4.287623 -0.13979739 -9.669669 -0.657652 0.12877901 -0.5789115 4.192401 -0.17319918 1.3377278 -4.069018 -1.866119 1.9468249 -1.3551322 -5.2911477 3.0881135 -5.686513 5.2217607 1.7075317 -2.5968552 0.09263934 -2.2002068 0.76085144 2.947785 -2.246098 2.8362782 -3.028596 3.4651508 0.54776686 -2.6533458 -4.7218924 8.254419 -0.07229307 -2.6793647 -0.51092136 3.7783737 -1.6576099 -5.6669645 2.710148 -0.21219134 1.2925435 7.1478615 2.4173138 -0.7616627 -2.3098671 -6.1465554 0.8528281 1.839538 0.24117616 -0.76302564 -1.5865644 -1.0109715 -6.250581 2.1582685 1.0479658 -0.29815325 0.8586784 2.0840366 -0.54661787 4.573649 3.4595013 -1.3798018 4.3925757 0.17194948 0.19841714 4.207178 0.5445184 -3.8833132 1.2736715 -0.4891206 -1.9005308 1.291515 -2.3372567 -2.9986808 -1.6593877 -6.8595014 -0.11865357 2.099878 -2.6600518 -0.110343084 -0.047046326 -0.4587608 5.3151655 0.38940835 -1.4331491 0.533781 -1.2998382 0.753168 -0.36784714 1.4985132 1.2214702 2.9900067 -2.8733845 -2.8454022 -1.4510546 0.7254132 -3.2971568 0.20515054 2.0302444 -3.6677985 3.699265 2.4010835 4.2603283 1.0689987 1.0127836 -4.2714148 0.37395436 3.4271402 -6.6508536 2.551552 -3.1695511 0.14564742 -1.972438 -2.4838715 1.1774005 -3.4198577 0.4505583 0.8556922 0.930161 3.0631893 1.2140032 0.5212282 -0.020129725 1.5195932 7.0818872 7.8536806 -3.116912 4.1542616 2.6476414 -2.4826913 -2.7562914 -3.1882987 -4.957904 -5.939531 3.2173479 3.723744 -2.8649864 2.1734536 0.41927195 3.9809024 -1.3855156 5.0626407 2.5282693 4.158874 -3.5184126 0.72540957 -1.6836424 -0.2534599 0.44133186 2.7764769 2.3873184	D-tryptophan zwitterion is zwitterionic form of D-tryptophan having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is a tautomer of a D-tryptophan.
522514	2.5978713 0.8957507 -0.72886306 -0.7750627 -3.466455 2.0475006 -2.192399 0.053493053 -0.53856003 3.9236286 5.018121 -2.0244892 -0.11130443 4.5695825 0.9143309 -0.8862963 7.49387 -0.80569774 -3.0789745 0.52424073 -0.48945192 -3.4799042 -3.6597528 1.3108999 -3.77725 0.016047686 -0.3203056 6.018534 -0.50328124 -3.303993 1.1186783 0.5194499 -1.8397033 2.7263906 5.5537186 -0.49312246 -0.31252438 2.2396684 -1.7717777 -1.2419678 -1.484519 0.50364006 6.289203 -2.440524 -0.70799124 -0.6509192 -0.4626905 -1.0600095 -0.8313004 0.47560433 2.585749 -2.913011 1.9812683 1.0536543 -0.573221 5.492556 -1.3251235 3.8661366 -0.6294186 -0.05667891 3.8803804 -2.2861786 -1.9581987 7.4164934 -0.85178393 -1.2976027 1.5168624 1.1551567 1.823353 -2.0174665 -2.0273013 -0.61338043 -3.0084677 -0.9564466 2.4636424 -0.6196731 0.29502568 4.9737706 2.50871 2.916342 -1.5515038 0.24826099 -0.015887171 5.038521 0.87689215 -2.019657 -0.17319703 -3.3619654 5.078122 -1.7913281 1.2480671 0.7395083 -1.5384204 1.0041403 -0.8150625 2.8317492 -0.8344862 1.2028807 -2.1155279 -0.4656654 1.3433853 -5.4107747 -1.8777009 0.7244982 0.7298994 3.7293684 -2.1915977 -4.242263 -1.0908831 3.3374755 -2.3839705 2.166917 -0.21873668 -1.6798209 1.4670254 -1.9020902 -1.3858892 -2.066811 2.2437048 4.399972 0.32699326 2.131294 -0.10944819 -0.27548888 3.8851993 -4.918868 2.9664018 -0.9759956 -0.3982941 3.0995355 -0.87754005 -1.0879287 -4.729877 1.2032701 3.270626 1.0602334 1.465055 1.2048215 4.0285416 3.0987785 -1.635527 -0.83562064 0.7730093 2.1104982 -0.18627156 -3.2581196 -3.855973 2.8501525 -2.0846608 -1.0904431 -4.3838034 -0.9564055 -3.443436 2.1968868 3.0836973 -2.0354896 -1.0328053 2.9359238 3.4677038 -2.232973 -0.43447688 1.7654558 -2.0725415 -1.6555681 -4.2225533 1.7236059 3.0904036 2.580248 -2.1643083 -1.5188327 0.0049837977 2.8593361 -1.3365647 -0.7982385 -1.6860111 -1.3519682 -0.6512623 1.7613641 -0.34099334 1.3709537 -1.953089 1.5662096 -2.6899185 0.16632938 3.0622458 -0.06579083 -5.08057 1.2544962 0.62139523 0.65489894 3.8932931 2.0746129 0.77346975 -2.8640885 2.5357673 0.22754052 4.2721725 -1.5110393 1.9687595 1.9728187 1.2907901 2.017505 1.930031 3.6470847 -0.00410527 0.42938307 2.774919 -1.3970267 1.0360987 1.341506 -0.12422665 0.083168656 -1.8460151 -4.072093 2.7405155 -1.099985 1.4069486 -2.3053918 0.5993011 2.6790757 2.8329718 -0.5553025 -2.101887 -0.83078134 -1.6274421 -2.0656002 -0.92736983 -0.08840816 0.5222387 3.2444365 -1.1130427 -0.2849249 2.6614742 -2.2074862 1.3843367 1.1690379 1.0379505 -0.8812777 -2.117073 -5.8698483 -1.0299006 0.41877013 -1.9136288 -0.1461197 -4.0349936 -0.58423764 -0.02271479 2.4570115 -2.7719867 -1.293469 0.6858617 1.2421587 0.29739878 -0.28426754 0.98362505 2.7038455 2.4877443 -1.6171758 0.68923587 -2.1278467 -3.2455566 1.7167299 -3.4557958 -1.1574464 -2.8836904 -1.8918679 1.4594504 -0.4497279 3.0055566 -0.5060348 -0.18219435 -1.6720691 -0.9131152 4.5564327 1.6619679 -1.6141078 -0.59436905 4.0268803 -1.3690012 -3.620624 -6.959883 -1.2904588 -2.4435654 1.5330843 -0.6705481 -1.7136542 -5.5890555 -0.30421498 4.4064765 3.0606883 2.913676 0.23361108 5.4011292 2.8434143 -1.9157499 -3.9076722 0.7452276 -0.24074411 0.030988 2.8102834	Linaloyl oxide is a member of the class of oxanes carrying a vinyl substituent at position 2 as well as three methyl substituents at positions 2, 6 and 6. It is a member of oxanes and an olefinic compound.
16760140	-0.9964758 4.546768 -2.2546866 -4.0155354 0.42740983 -4.7247105 -7.774988 3.7990065 -1.9053385 0.64060247 5.380198 -5.8773346 1.6833925 6.414147 0.9317376 -2.8149834 1.4113868 1.689551 -8.748613 3.7325988 -5.130081 -1.8153799 -0.9240108 -5.934875 0.17965424 -0.9842037 -0.47778445 5.378291 -2.8452563 -4.9288964 -0.93424916 -3.2832577 3.093823 4.436258 0.20008022 4.8288193 4.255879 1.6819404 1.5531445 0.9960017 -3.177474 -0.041357964 1.4147334 -3.543453 -2.7288783 -0.96554303 6.685628 -4.9673586 -0.85558784 1.2842276 6.8537083 0.77840316 4.2036905 4.395507 -0.7423936 -0.25962362 -2.9019377 -5.7355933 -5.2038183 -0.6077546 -0.21128275 -1.3338702 -0.5010405 2.456774 -1.0075283 2.0394933 0.25242415 0.8478785 -1.071906 3.5402925 1.567459 0.84077823 -1.4257782 -1.4859717 -3.441736 -0.22766775 -2.84786 3.348641 6.510985 6.811634 1.3842493 -4.0833035 1.8655872 0.8053434 -1.2510408 -0.8953278 1.1117758 1.7205235 6.2973742 -2.1420238 -3.1283066 -3.5150306 0.03485906 0.84312993 -0.02483061 2.9529228 0.20866501 1.0262607 -5.073046 0.35013235 -0.64009607 -3.2937133 -5.387087 -1.5851982 0.8864077 0.18596248 1.3641217 -2.3893828 -0.873953 3.0813184 -1.2708622 -3.9160767 -3.6963694 -3.1348014 5.083901 -1.7006792 4.018227 1.9642799 2.0648558 4.211251 3.0062885 -4.2444096 -5.045874 -1.7393688 4.9225144 -3.820547 6.1921053 4.424825 2.3537016 1.7064307 6.010745 0.20908311 -8.744992 4.009903 7.584965 3.8505988 0.4247475 -2.510514 4.4566107 4.886505 -0.424838 -1.1205884 -0.49092263 2.478503 7.4551206 -6.7978926 -1.8751574 3.9696877 -4.682921 0.34690276 6.020471 -2.5806096 -9.655784 -0.2067692 -1.1377087 -1.4867475 4.347616 0.5965621 0.09610919 -4.4731464 -1.591895 -0.07889114 -5.9382663 -2.5250647 4.4923844 -7.084634 10.457436 3.5603347 -4.3372884 -1.1143892 -0.29915342 -0.886017 7.069595 -1.1000094 2.5084116 -2.6439755 3.657517 -0.016696589 -2.015885 0.06837177 6.435633 -0.19327597 -3.342354 -1.4872898 3.7143958 -2.1702163 -7.0479007 4.738347 -1.3821924 0.87613994 9.048789 0.55860245 -1.2805951 -0.95033693 -4.363689 -1.9920152 0.65726495 -2.5736957 -0.6497398 -1.485438 1.3084261 -8.040227 0.41150674 2.739801 -1.0758009 2.6546156 1.8268805 -1.936076 6.3643513 3.4423923 -1.409932 5.433117 4.0848684 4.0881286 4.671238 1.99136 -3.1633856 2.2073743 -1.6618932 -0.93733525 2.726111 -8.473999 -6.8808713 -1.3448431 -6.698171 0.08336044 5.3536634 -5.586602 1.3566347 -3.8844693 1.5638589 6.928771 1.7479683 -2.6648102 -0.4232184 0.7215612 0.41794917 0.4570049 0.9853242 1.7555586 1.2250134 -5.769133 -3.8736908 0.8047288 0.18622419 -2.5881777 5.9365716 2.7363482 -4.6555023 1.085477 3.536382 5.1611776 4.510315 -1.5972768 -5.2343225 -0.80681443 3.4577591 -3.0112686 1.2774023 -6.406232 0.71704274 -1.1045969 -4.560942 2.6470242 -5.3453875 -0.40504664 -2.608836 1.1737102 1.8496416 3.632482 3.588428 -2.0868754 2.2729 7.890988 7.9806805 -5.59062 3.5831585 3.9728637 -1.8935502 -1.0717522 -5.874797 -4.7887373 -4.052888 5.048168 3.19503 -0.9768216 3.2557962 -1.6203289 1.8507838 -1.2515882 3.5376801 2.1895924 4.928357 -4.819415 2.486555 -3.181562 1.0757506 2.5876603 1.1650287 2.890002	Clofencet(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of clofencet. It is a conjugate base of a clofencet.
40785069	4.0084853 7.7372794 2.617865 -8.217116 -0.9249739 -5.5430865 -6.0014863 3.7964125 -10.36937 8.266564 12.659061 -6.6298914 5.334082 -1.8217807 0.5933984 -6.0159755 4.487631 6.111389 -11.725659 2.1278493 -3.4134052 -3.861916 -0.51756865 -12.740499 -4.582669 7.829957 4.1146007 11.808015 -6.1773763 -8.556444 -1.3950683 -8.078935 -3.086114 6.5583587 12.664302 8.3320675 -0.63246965 12.889883 -0.50976044 9.600607 0.39670008 -11.213778 -1.3683928 -1.832356 -10.8359785 3.5822935 -0.6771416 2.0857484 -4.0926538 5.160262 9.8615885 6.260436 9.034036 7.901533 4.084245 -6.6391735 0.5251609 -0.05212848 0.72715795 -4.7054586 0.7683867 -9.896139 0.04278238 12.644865 3.8092663 1.140027 2.5105717 -1.044364 5.5178504 -9.183116 4.224977 -1.2499841 -6.149129 2.1432137 -2.645991 2.5265105 -3.2567778 7.218644 4.232065 2.6228812 -5.887924 -2.0231004 1.3295288 11.211956 3.0985498 -0.8728636 -1.8965007 1.7537329 11.096202 -8.675344 1.9324744 5.806778 8.207393 -0.94235086 -2.3213696 -1.2088248 0.53797907 0.24252969 2.3874283 5.0135055 4.7708316 2.525345 -6.196979 -1.5449951 -9.433442 6.1348634 -0.37473506 -0.33679706 5.1902905 9.517687 -6.612709 2.1232815 -12.663338 -4.150498 -0.50006586 1.9011348 -6.2376933 7.2925186 6.1600194 10.773067 15.82667 -0.06549748 1.9041532 -0.027126323 8.684258 -19.873207 9.928829 14.287332 -3.6868734 12.011758 12.592846 -8.953491 -5.123288 3.833154 8.713357 -4.533809 3.5463629 -0.22761576 15.336662 4.1887846 -3.302613 0.17312783 3.1776593 6.953348 10.34992 -17.916807 -4.104687 11.503272 -9.202221 -0.1646694 -0.11314385 -1.8167832 -10.369866 2.6077464 -3.6811624 1.5629385 3.1199517 9.717958 16.46369 -4.015776 -14.272796 5.763952 -2.9178543 -7.1431565 11.09876 -1.0853498 3.1087935 11.721132 -6.179371 6.973286 0.6136183 7.777504 -0.70169866 4.0708523 -0.13785025 1.3893361 13.675844 4.582375 -9.511222 -9.0355425 2.9650843 2.53671 -5.118293 1.797146 9.038155 3.4669662 -4.5786633 -0.6773162 4.428551 8.873086 3.3917403 13.694237 -0.16683072 -1.6231858 0.3116934 5.257333 6.4462786 6.264757 6.3256936 1.7823231 -3.4296982 0.5420445 3.6801627 2.56131 1.866159 -6.839192 1.6784685 -2.7866426 3.0231237 -0.7242398 -4.986818 2.535013 7.7880883 -10.948583 5.2693696 -4.134601 -2.6182113 -7.9391084 7.0711775 -3.6906404 -3.5712645 11.752662 -7.9577646 5.205127 -18.996166 5.29606 -7.1359715 -0.4400411 -6.442833 5.3729115 3.6445057 1.7167237 -4.1705947 -7.2288876 3.549639 1.2252622 12.373498 -3.1103487 -6.9425464 -4.3293395 -0.73317856 -1.000356 2.0339034 -2.783401 1.0773722 3.7057443 -0.4826215 0.15159135 -5.1445794 13.118775 11.513676 1.24866 -1.3833991 2.169698 2.9717126 -5.763544 12.05856 -4.3338094 -8.860523 -7.6812806 5.5959435 -7.2506237 -3.972707 -4.5009904 3.4053414 2.420458 6.2776647 -4.1137815 10.892024 -3.9890523 -6.5112085 -1.6531253 3.1122434 4.669692 -1.0043079 12.218068 -1.2942108 0.68963253 7.1429644 -5.5054593 -8.502514 5.9887066 -4.087953 0.31245765 9.718614 8.1039915 2.1671329 -4.68838 8.0260315 6.996296 9.443546 2.0698423 6.041388 -0.37306005 4.4903736 -3.8701918 4.4100146 1.7896299 3.1851387 3.1040227	N-arachidonoyl-gamma-aminobutyrate is a monocarboxylic acid anion that is the conjugate base of N-arachidonoyl-gamma-aminobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-arachidonoyl-gamma-aminobutyric acid.
5508	-0.6461301 3.3800125 -1.8229622 -3.8448377 -0.6800001 -6.277689 -3.8686335 5.342831 -2.6484232 2.2274337 4.072653 -6.8305407 1.796214 5.748348 1.0617893 -3.7739718 2.574502 0.76726675 -5.684391 3.2200348 -5.0207663 -2.075696 -1.130885 -6.7046824 1.5720574 -0.48784968 0.9023675 6.3567333 -3.2942932 -6.017797 -1.8698864 -3.5342937 3.3231716 3.7816346 -0.68410033 4.422205 3.8896685 2.3277807 -0.7428231 3.8768034 -2.2516174 1.9952824 2.3765821 -3.7163188 -3.6823664 -0.47412848 6.3462977 -3.0522196 -0.6014414 1.630736 6.2565875 -0.63847244 3.475616 4.0432415 -0.8633288 -1.9518911 -1.600626 -6.668368 -4.3548374 -0.028913617 0.512573 -0.82664406 -0.9364571 0.6550337 -2.4248562 2.1001036 -0.56182534 0.734553 -0.13624075 1.6992803 1.7098215 1.5085108 -2.5483375 -0.49704507 -3.1546767 -1.509378 -4.343163 1.9519315 5.5186586 5.9088707 2.1179216 -4.938477 0.48617592 0.42170763 -1.1198596 -1.1583042 0.8525869 0.7404919 3.3545804 -1.8539608 -3.1920176 -2.591027 0.8353311 1.3701696 -0.31426367 2.778719 1.610494 -0.432104 -5.5920844 -0.506858 -1.950201 -3.9827747 -5.1543546 -2.0342627 0.78452444 0.20116752 1.017023 -4.5318418 0.6149483 2.6524923 -1.2648904 -2.3170004 -4.850409 -3.0852268 5.0349283 -2.5704348 5.885648 1.5137234 1.0981224 4.4782467 1.6806098 -2.3560412 -2.9747345 -1.0865265 4.1830115 -4.3969393 4.966123 5.059675 1.3908985 2.1250136 5.949449 0.8695914 -7.2105923 2.1056502 4.5713634 2.4704912 -0.85699296 -2.6324878 4.347201 4.576228 -1.2229843 -0.41066355 -0.7950961 3.254852 8.311637 -5.940828 -1.0763165 2.911006 -4.4551163 1.778549 6.3118057 -4.144588 -10.79805 0.038306214 -1.4937863 -1.6486712 3.3014336 1.321713 2.3080134 -5.069715 -3.445786 -0.1159406 -4.2147446 -3.4537687 4.056723 -5.504721 7.837017 4.237183 -4.4312177 -1.4434917 0.20809937 -0.25328407 6.3591785 1.1613654 2.2826755 -2.8935153 3.9157352 2.3782983 -2.8742397 -0.9828044 8.811856 -0.51927614 -3.7078187 -1.1866323 3.1393256 -1.458702 -6.954953 3.9038117 -1.6695248 2.0608315 8.302985 -0.40234196 -0.77116007 -1.2983989 -5.1883764 -1.0126574 1.4328499 -0.01656416 -0.5874729 -0.768474 -1.257508 -7.193039 0.27767295 2.5481484 -0.43982247 2.1009135 2.9781978 -1.7706646 6.289982 3.9244893 -0.8627405 5.049696 2.3507047 2.3895698 3.9956036 1.0518613 -3.147854 1.4471157 -0.35670656 -2.4824736 2.377963 -6.058998 -7.721633 -1.274915 -7.2342734 1.2749406 5.4921064 -2.1749482 -0.4774779 -3.2071679 2.359582 7.7272587 -0.7445748 -3.1026347 -0.2596381 0.085885465 -0.28150815 -0.22805771 0.80314314 0.8423045 1.9677551 -3.6324568 -4.1551995 0.18820721 -0.4620727 -3.8647923 3.7232873 2.7026584 -4.9617615 1.5442201 3.8675053 5.939789 2.91765 -0.8593064 -4.896329 0.4234553 3.8752759 -2.230661 0.38821664 -6.842431 0.730559 -3.5693493 -3.963729 2.1098192 -5.906258 1.1318986 -1.951837 0.82367694 1.0548525 2.808798 1.3975184 -1.3377678 3.3346722 7.9943953 7.180844 -5.0305796 2.9320464 4.407656 -2.8651977 -0.7723738 -7.0175714 -3.284064 -4.432249 3.8669603 2.4337332 -2.6720986 3.665693 -0.26639432 3.144083 -1.406118 4.842669 1.3378701 6.060216 -4.1510496 0.22152002 -4.719322 0.99341416 2.187004 2.7365928 3.9715056	Tolmetin(1-) is a monocarboxylic acid anion that is the conjugate base of tolmetin, obtained by deprotonation of the carboxy group. It is a conjugate base of a tolmetin.
90659885	-0.4529187 2.048249 0.7522149 -3.5899808 1.077899 -6.1792674 -1.3395287 0.7391459 -2.646178 1.3007188 3.886209 -5.2820544 0.104287386 2.7718518 -0.36016893 -1.9580355 -1.8510083 -0.5352203 -9.19028 2.4196444 -3.774039 -6.0239353 -0.06634389 -3.4385614 -3.010435 2.0548885 0.34233168 7.103617 -1.5544301 -6.263126 -0.29426184 -5.2894607 -2.8140678 2.4024115 4.119061 4.2847834 -2.2351205 7.469028 0.29977405 5.5886974 -3.4096844 -1.5669537 -2.257324 -1.3271497 -6.8273544 0.6091411 2.1447015 -0.3041727 0.20183678 2.5715258 5.361007 0.44595855 4.227869 -0.26138818 4.6067114 -1.8542833 3.0884137 0.32940292 -1.6524144 -3.0884552 0.5571737 -5.391887 3.3829231 4.4138627 -1.5489932 2.2464275 3.3249958 0.53713775 2.1952565 -2.4690366 0.24704863 3.9896126 -5.2065625 2.1690702 -1.7188269 0.67398 -5.2115874 1.7029772 1.131488 5.174198 -3.240359 -0.9635788 -2.126957 3.1527224 2.4760473 -3.1358101 1.9763782 2.7257617 4.9539623 -0.14019473 -2.8287416 0.34600404 1.7437729 0.6346957 -2.152022 3.243842 2.390902 0.8081956 0.22294907 0.6885398 2.8133242 -0.8873905 -1.291301 -2.4796035 -5.660295 -0.74217 -2.385084 -2.6682558 1.0688282 5.1006203 -4.7232475 -2.3814552 -6.525886 -0.338597 2.5259893 3.955407 0.27059 3.1589599 1.6481938 2.098901 4.876504 -1.1435786 -2.3268955 -0.36957312 0.15565982 -9.799505 7.671589 9.305125 -1.3683215 3.1348696 5.4166093 -2.2722166 -4.2776117 1.9256053 2.9108531 0.6811603 -0.105986215 0.372389 9.347437 0.8720839 -3.943604 0.37007752 -1.2190324 2.5897148 7.3452554 -7.041311 1.1042578 3.8603978 -2.8349583 0.2761528 1.4117552 -0.7129773 -9.101245 1.3693154 -1.1459711 2.352393 2.6959612 4.439869 7.3670115 -1.519913 -4.899201 4.2697463 -1.3997302 -5.646509 2.2582853 -3.5019653 3.601939 5.1007795 -1.028194 3.734903 2.6918151 6.7805905 1.2462913 3.9318438 -0.21225443 0.23967546 9.381829 3.6876771 -4.609435 -6.97069 2.9634905 0.083494075 -4.16702 -3.0118434 3.3320098 1.048375 -6.881703 3.6495533 1.9866227 4.4817123 7.134278 8.998617 0.898024 -2.1935143 -0.3943724 -0.51034296 2.2384276 3.946583 1.63166 -0.15031704 -3.5662553 -0.48243016 1.5971414 1.3274521 2.6016908 0.17281233 2.1578407 -0.2984739 3.6038408 2.6591246 -0.86377245 -0.7466284 -0.5103869 -0.9320657 -1.1929662 1.4172494 -2.4515152 0.52579075 4.497449 -0.50680095 -0.7048869 3.8809586 -2.3648582 2.1699865 -7.2113466 -1.0901991 -2.464825 2.076721 -1.9921634 1.8508842 5.163903 3.9051406 -3.0454996 -4.655526 5.1573877 0.541648 5.320747 -1.0118154 -3.8269596 -0.93639064 -0.43825233 2.3767757 1.8054769 -1.7864139 3.347954 -0.71830297 -1.9381448 1.4275589 -2.3125558 0.20647429 3.0640306 4.149019 -0.859078 0.99119806 -0.39318866 -0.2612368 4.4362245 -1.0347002 -0.40859383 -1.0346204 3.4948328 -4.1781993 0.7026474 -2.7198439 4.2582183 3.0703275 1.4906796 -1.9904704 4.091058 -1.6203563 -2.2335756 -0.5006348 3.3393974 4.664406 5.0254536 2.4930892 0.1987366 -2.0015228 -0.36651093 -4.3717675 -3.0244937 0.021995835 -1.1163349 1.6023644 3.5027466 1.7651117 2.6728752 -1.9778972 1.3591907 -1.7316508 7.3100643 2.803738 4.259174 -5.0520735 0.7126801 -8.085683 -2.587813 3.4024665 3.2345653 3.189975	(R)-3-hydroxybutyrylcarnitine is an O-hydroxybutyryl-L-carnitine in which the acyl group is specified as 3-hydroxybutyryl. It is an O-hydroxybutyryl-L-carnitine and a hydroxy-fatty acyl-L-carnitine. It derives from a 3-hydroxybutyric acid.
136130	-0.6111733 1.5199174 -1.0947167 0.3157184 -1.7482898 -0.08395249 0.006993681 0.44139922 -1.5110502 0.68615896 0.9681551 -0.06379065 1.157716 0.008799911 1.6524186 -1.2619791 -0.03868242 -0.7079679 -1.5260197 1.5243905 -2.0095718 0.24276875 -0.3579194 -0.71380895 -1.0735161 0.12487042 -1.3159797 0.9523359 0.52376366 -2.3311915 -1.6569527 -0.30561242 0.8972044 0.62451905 0.360012 0.12255494 1.3828416 -0.47256258 1.4628791 -0.27409166 -1.3670478 0.24059442 1.6569077 -0.87057143 -1.2473048 -0.6041798 2.3843572 -1.5787957 -1.1216711 -0.23987593 2.2453904 -0.36553788 0.42264235 0.34697348 -0.1945122 0.4408486 -0.938603 -1.9563591 -1.3802946 0.33841643 0.10341759 0.414604 0.042917334 0.99419296 -0.770303 1.8355736 -0.609591 -0.37719986 -0.17452544 0.115669034 -0.7985738 2.1212645 -0.736164 -0.059556007 -0.5612709 0.34314877 -0.71210635 1.4583349 -0.2153956 1.4242874 0.34933746 -0.16980444 1.0162151 0.9306259 -0.9415839 -0.7693356 0.6341096 -2.1448734 1.8709337 -0.50677156 0.013860187 -2.856074 0.41359574 -0.07437995 0.27032295 0.38062167 0.18503812 -0.9243589 -1.9650408 -0.28852442 -0.5968026 -0.609775 -0.244225 -0.4995106 1.0463439 -0.31938893 0.7896422 -1.0321884 -0.26409164 0.60031694 0.24603558 -0.56810653 -0.84633005 -0.32267788 0.0871958 0.29600573 0.8997577 -0.084011674 0.45438775 0.885101 -1.3767254 -0.2787462 -1.0473254 0.43259597 0.7420984 -1.4567786 -0.085929066 1.1842165 0.9068631 -0.53730285 1.9108914 -0.9503833 -1.8849266 0.051129222 0.7676303 0.40809622 -0.18205415 -1.834883 -0.2982158 0.23550189 0.050686467 1.6880316 0.16785541 1.1240176 2.8814366 -1.2185359 -1.0463392 0.5052296 -0.34135705 0.42016202 2.5476 -2.0502725 -2.3116274 0.8882611 -0.9079841 0.6214911 0.23988783 0.23126478 -0.6201134 -2.2920613 0.39285943 -0.40582514 -1.0803664 0.8938793 0.47486293 -1.5971699 2.970377 1.1025877 -0.76588583 0.1555458 -0.8043154 -1.4987978 0.85492605 0.5845141 1.6842788 -1.2491467 0.5174144 -0.67889994 -1.1551582 -0.40177113 1.8173077 0.3387557 -0.91520023 -0.2615918 0.12876506 0.99952483 -2.6530166 1.3271592 -0.9618859 0.0859915 1.6225555 0.18777634 -0.015689764 -1.2014618 -0.03366396 -0.43972775 1.5962983 0.15330802 0.5680694 0.080523476 0.9021379 -2.0879378 1.2132921 0.77474105 0.30645257 -0.30174595 0.026495934 -1.2840719 0.39629698 1.333538 0.18775067 2.1609569 0.8840208 0.25487933 2.5064409 0.18785706 -1.6026827 1.8563145 0.56538665 0.73966485 2.1572123 -2.7579343 -0.16752791 -1.1769615 -2.3675904 0.690298 0.76020664 -0.81121504 0.3647723 -0.08375676 1.3240973 3.1091967 1.4450892 0.095651746 -0.24355188 -0.47404587 -1.8240169 0.95570296 0.8995529 -0.0862146 -0.09499914 -2.6582384 -1.4860538 0.809458 -1.7061543 -0.9862335 1.0684139 -1.0111552 -2.5577562 -0.38223493 0.16623646 1.1092634 2.840283 0.20219862 -0.1545291 0.8423385 0.47501785 -0.6544805 -0.34093943 -1.6514114 -1.1420362 0.58854306 -2.331868 0.82439137 -1.2431868 -1.4013977 -0.7889503 -0.7604077 0.8518938 0.92181456 -0.8029073 -0.04870241 0.360198 1.4734879 1.946109 -2.1082957 1.1250435 2.007356 0.27662164 -1.3839296 -0.5254796 -1.7744983 -1.539433 2.0122507 1.6362705 -0.9902341 -0.027943432 0.5332474 0.10561695 0.1656221 0.27698272 0.15274419 0.7107159 -0.82929355 1.518867 0.100473635 0.75160295 0.03098825 -0.5687314 0.19786881	Selenophene is a five-membered monocyclic heteroarene composed of four CH units and one selenium atom. The parent of the class of selenophenes. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of selenophenes.
442540	-2.4376907 3.835184 -2.9249363 -3.2608318 -0.6685901 -9.690434 -3.643877 1.7788966 0.7045206 2.0874014 7.1174808 -7.517672 1.476806 10.117834 7.0044756 1.1145469 5.5752616 -0.27588287 -13.109024 4.676133 -2.0224168 -8.734827 -0.25460193 -5.2575994 0.95585865 -0.84309196 1.204127 9.737278 -1.4129788 -2.4091086 0.8331923 -3.110402 3.7001042 5.4458084 1.8174175 2.3290806 0.7033072 3.2237332 0.45194763 -3.411545 -2.7669191 4.191057 0.5814437 -7.3032756 1.6872478 -4.556287 7.015811 -3.1575642 2.3169465 9.818797 6.6928034 -1.1637586 3.9186711 3.3592355 0.62289184 2.7117014 -8.988739 -2.8584805 -2.9552183 -1.5665177 -2.9232113 -2.216021 -2.190677 3.2548242 -2.0930114 -1.7574036 4.048094 2.426273 -0.9789188 4.208542 3.89723 -0.002659753 -1.4795808 1.6898752 -1.7300725 -5.649903 -9.877608 10.878672 8.793394 7.041139 0.2856981 -4.378303 -0.22997431 0.031098552 1.2931471 -2.7624772 -0.015494943 -3.7695053 11.18377 -4.4354224 -1.2441335 -5.0773454 -1.1764832 1.3514782 0.028352484 1.7741894 3.7845778 1.5255458 -5.047307 -1.6222949 2.261728 -8.95515 -9.870716 -1.5374413 6.287236 1.9894744 -2.15996 -5.4752398 2.0064175 -1.0295494 -4.906039 -2.1172845 -2.1968882 -0.8826869 9.028396 -4.9682837 1.7325529 -1.3395599 2.8767085 7.5787473 3.9219058 0.43889162 -4.9882913 -3.3685267 8.025445 -8.920358 6.3524394 6.5595565 -4.843323 4.1049623 2.8597753 1.4081523 -9.968688 0.37096736 12.29091 7.1241374 -0.68614334 -2.6837883 6.2714195 9.113753 -3.4150674 -2.4509523 -2.7404475 4.793804 11.184407 -9.160044 -1.8297412 1.3132255 -8.561016 0.80637205 7.903724 -2.2527454 -16.126616 3.545936 -2.6167998 2.6538143 8.715239 1.4245582 -0.23922044 -8.38088 -5.6628942 1.1275158 -1.1886438 -4.338715 7.030225 -3.3999288 13.818108 6.1521554 -6.0228496 -6.330457 -0.50365406 4.2964554 7.37824 -0.95526934 0.5787444 -2.2240329 4.453803 3.6305628 -3.742391 4.623046 2.9228551 -1.7936504 -11.81747 -3.979473 2.6621864 -2.9790502 -5.5887 2.2913566 -0.00552205 1.9409581 3.9947946 0.45441562 1.7877207 1.8484557 -6.3177843 -0.38846374 6.5828924 -2.8090339 -1.6930803 -0.20644614 1.5365615 -9.565655 2.8001068 5.559835 -0.21088313 -1.3451618 -0.56615674 -2.045708 5.625785 3.380696 -0.3051507 4.612012 -0.42523107 -4.0828686 2.6203024 2.3482916 -0.8818705 3.6269403 0.05117385 -3.0008404 2.8412967 -7.6048694 -6.039867 0.46474114 -6.740709 -3.19557 4.0218797 -1.6713941 1.1552037 -3.5096483 6.8752913 9.035179 3.5577178 -1.9334499 -4.264895 0.8028294 -2.3985162 1.0235686 -1.4663308 -5.3482466 -0.11591423 -4.889692 -5.8165517 0.19784862 2.466367 -2.641267 1.4777623 -0.41157833 -2.3222995 -0.37943345 2.964531 8.536166 0.37334582 3.0944715 -3.6852167 0.08778632 2.0084896 -7.0854797 0.39152578 -3.2522528 -0.6098136 -6.485155 -4.738822 1.7182301 -8.7563095 0.8973154 -0.12526457 1.7795156 1.5849224 4.2765775 3.3527129 -4.518457 -0.104283854 11.473606 8.779593 -2.5735583 3.9272826 4.788959 3.3135076 -0.032311015 -11.920251 -6.211524 -4.8820634 6.957369 7.122262 -7.35679 2.3228548 -1.3390443 8.9347925 2.6585176 0.868441 -0.416319 8.837192 -1.22996 1.8570619 -8.240269 4.328563 -4.760248 2.9255197 5.1316504	(+)-taxifolin 3-O-acetate is an acetate ester obtained by formal condensation between the 3-hydroxy group of (+)-taxifolin and acetic acid. It is an acetate ester, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (+)-taxifolin.
2165	-2.3389874 5.133319 -2.7849238 -4.1542916 4.223229 -5.1334314 -8.822679 3.5735922 -6.5909295 3.722515 8.177947 -7.6754785 2.8356974 6.968477 5.635497 -2.310449 2.9895058 1.1032451 -12.2441845 5.301226 -7.177039 -4.2644796 0.20348774 -8.514903 0.66063446 1.4569646 -1.5861341 7.5819697 -1.8781949 -6.968652 -0.16507766 -1.6465224 2.4772484 5.617213 0.85713875 6.053192 1.4873717 6.506901 1.7872038 -0.55952156 -3.46689 0.09564036 0.45675778 -6.247945 -0.74848425 -2.051939 9.132491 -5.921082 -0.81949705 6.1542425 7.5089645 -0.030164316 6.320885 4.961614 -0.7657038 -1.0173349 -2.6693592 -4.244927 -6.403854 -0.82393837 -1.5656899 -0.8263357 0.4057373 4.073392 -0.66140896 1.8587029 0.12303902 -0.1832418 -2.8489158 4.2029495 0.534436 0.083456814 -2.5777042 1.3652314 -3.6291473 0.53439015 -2.2797554 6.490208 9.465354 7.341589 2.929713 -2.5402563 1.1803243 0.68441594 -1.2382784 -0.6620567 2.27161 -0.57529694 10.195665 -2.328817 -1.618515 -5.1330233 -0.97300875 0.6754917 2.0331166 2.7988849 -0.33577955 0.46027696 -4.7135444 2.0807374 -2.2215505 -4.98054 -6.9471564 -1.7967228 2.1360648 1.5534741 1.9669416 -4.435035 0.72092307 4.2702055 -6.425778 -3.9741564 -6.9100523 -4.2238383 6.6073728 -3.9857135 3.8182926 5.0423455 0.6112785 7.894167 5.266173 -3.8045602 -6.6467137 -2.059664 10.597433 -8.166773 8.1469345 6.133352 -0.1496573 4.0726175 8.722657 -1.4827121 -10.4575 4.966895 9.452588 5.3258753 -2.5147831 -6.5036488 4.645645 6.0718527 -3.8294513 -0.20496422 -0.92769957 2.5988803 8.413316 -9.837058 -2.1095548 2.4811103 -8.7670145 1.8502967 9.384073 -4.9279337 -13.227672 3.1022503 -2.2882261 -2.2266188 5.7692122 0.27615315 1.7095685 -7.819552 -1.4677182 -1.6632551 -7.97405 -3.0113266 8.665564 -3.6556582 11.376952 6.4960947 -3.8007984 -2.1494777 0.027640436 -1.0560094 8.7505245 -1.0389148 4.356305 -5.140976 5.79217 -0.40144688 -8.0508175 -0.0855863 7.9795856 0.49990693 -5.4816003 -2.2412734 6.565681 0.27727148 -8.037115 5.7619696 -2.9615848 0.26771694 9.53575 -1.4230013 -2.3145914 -0.47360244 -4.390902 -3.0264223 2.0131042 -1.5954342 -0.74947625 -1.8864361 3.684416 -11.658622 2.388346 2.1496105 -0.50546527 1.850987 -0.51793784 -1.315216 6.116825 3.5079942 -4.777195 11.18455 6.2108574 2.542805 6.6319275 2.4884393 -3.922379 3.718513 -2.0711546 -3.8175817 2.6734636 -10.944229 -8.683206 -2.0040693 -8.335104 1.546673 8.547535 -5.606788 3.9604902 -5.382731 1.5620067 10.120293 2.706716 -5.4548993 -1.5592924 3.0802267 -1.1040735 0.6455429 2.0939312 0.9707153 1.6116873 -5.4136486 -1.8638892 1.1396346 -1.3838596 -2.6353316 6.4044147 -0.06047921 -5.895248 3.5867202 3.0587723 4.895696 7.523867 -0.8201599 -6.255781 -2.0543835 4.8243313 -4.2045813 0.5126787 -8.250515 0.4274807 -2.470053 -6.583087 4.747564 -5.967454 0.80789316 -1.1023595 0.7607217 2.8224254 6.3544908 3.1543784 -3.0576384 3.1037147 8.58701 13.485329 -6.863444 3.0947976 6.3426456 2.8721023 -0.933483 -8.841473 -8.879667 -4.154793 8.352073 5.2948594 -1.0601532 6.8997154 -3.280283 4.2828174 -2.0289276 2.4804213 3.46119 6.3053293 -4.299923 4.2411065 -4.802799 2.8351033 4.21237 0.9746769 3.294511	Amodiaquine is a quinoline having a chloro group at the 7-position and an aryl amino group at the 4-position. It has a role as an antimalarial, a non-steroidal anti-inflammatory drug, a drug allergen, a prodrug, an EC 2.1.1.8 (histamine N-methyltransferase) inhibitor and an anticoronaviral agent. It is a member of phenols, an aminoquinoline, a secondary amino compound, a tertiary amino compound and an organochlorine compound. It is a conjugate base of an amodiaquine(1+).
134692067	-0.8367504 4.7612486 -1.015192 -1.84854 2.1273632 -2.485584 -4.711828 2.209389 -5.179318 2.5242324 4.605352 -4.6508236 2.2205644 4.694887 3.6957417 -3.5669715 0.44083422 1.1003923 -8.307885 3.8115158 -4.524407 -0.8388961 -1.3786304 -6.8589587 -1.9685702 2.8284376 -2.2812796 6.2866964 -2.4109447 -6.697974 -1.7066501 -2.5744052 2.1721275 3.737265 3.1077538 3.092685 0.79887205 4.509588 0.85380614 0.6974309 -1.9302374 -0.39838457 1.1205094 -1.7418318 -4.20614 -1.5294518 5.1464157 -3.037605 -0.9032632 0.74220496 6.6017847 -1.2032851 3.7759552 3.0216093 0.32681027 -2.938174 -1.920962 -4.775499 -3.8041534 -0.71610457 -1.151653 -2.9259596 0.09005213 6.1372485 -0.5963093 2.8667166 -2.9408662 -1.7721058 -1.5193876 0.6593243 -0.6960827 2.8521206 -3.726034 -0.029858023 -2.4911635 1.2284939 -5.3155923 4.0773215 2.3770912 5.153365 0.19682932 -0.72691125 2.0427825 3.3979244 -2.2073638 -1.181931 0.8581327 -2.1827922 7.4766493 -1.5626326 -1.9359198 -2.9336457 2.4364746 0.119568154 1.0579312 0.87302995 0.28176835 -2.0465813 -2.3612342 1.2303381 -0.76613134 -0.30315852 -2.8668857 -1.2867894 0.88612646 1.6823146 3.035429 -3.070881 0.52569467 6.0840545 -1.0131433 -1.9590529 -6.7010317 -1.9397357 3.2610753 -0.74139977 3.4340637 1.8264648 2.6448555 5.9591374 3.8767986 -1.2281162 -4.0563974 0.13761267 5.7992816 -9.957484 7.167122 5.123871 1.6503487 2.7295144 7.555145 -2.7630553 -6.4384727 4.652894 5.9067745 2.9640226 -0.711165 -3.9648588 3.702497 4.3870707 -2.531334 2.0528767 1.3506945 3.8930728 9.715303 -6.7675657 -2.2372077 3.95405 -4.588255 2.8561192 5.741229 -2.0026019 -9.976086 1.7953229 -2.525703 0.22497252 2.5744483 1.9963385 5.1708508 -7.0793285 -3.6028316 0.4888324 -4.785853 -1.6651372 6.2938523 -3.6586773 8.407638 6.020391 -3.843598 1.1296085 0.7839848 0.8163857 3.1429288 0.35624272 3.1512218 -1.878779 5.5908604 1.1363428 -5.480091 -4.2889028 5.454571 -0.20901555 -3.6497293 -2.8031156 5.1400847 0.09274617 -7.481768 2.1363137 -0.3968762 1.7638423 6.8656726 2.5643914 -1.6955976 -2.091342 -2.4711714 -1.3272176 1.6319536 0.52487874 2.0549989 -0.18338285 0.79154575 -6.7764225 2.200388 3.327072 0.21473446 -0.17313518 -0.040712774 -2.8512533 3.6208892 2.266992 -2.991393 4.7726574 3.9011168 -1.1726866 6.0818944 2.3946974 -3.7992876 3.4417675 1.474651 -1.4985952 3.055683 -4.3707156 -4.90977 -2.2140787 -10.201381 1.1205564 1.4546428 -2.8037686 0.6852878 -0.33499122 1.6188151 6.4421115 0.63043594 -2.5741298 -0.9636098 -0.47544247 0.45480138 0.78551424 -0.5116871 0.284293 1.6751125 -5.5513563 -1.1421589 -0.7513683 -0.5660098 -1.5624369 5.3118453 -1.2845579 -4.8188767 3.0271156 1.9920148 4.0739093 5.762694 0.34749752 -1.6627977 -0.11247896 3.2776747 -5.3616457 -1.8394854 -6.206647 -0.5777929 -1.9290452 -7.279607 -1.0382533 -1.2772902 -0.8705622 -0.509285 0.047573783 3.662774 2.4197311 0.41680202 -2.6953275 3.4438562 6.5989265 5.920488 -2.2679143 2.4340913 3.1179035 1.4321243 -3.0609474 -3.6046252 -5.5405483 -5.9368067 4.3544264 5.5001082 -0.70197624 3.1277153 -0.88386893 3.3900948 1.3343078 4.2706084 2.5531416 4.9717073 -3.2572575 4.3588037 -3.251941 0.47882122 1.3634503 2.5140686 2.6721635	Neticonazole(1+) is an imidazolium ion resulting from the protonation of the nitrogen at position 3 of the imidazole group of neticonazole. It is a conjugate acid of a neticonazole.
91850068	-4.1390586 11.09084 5.350471 -3.6702933 -2.4353266 -22.039509 -0.8727547 -0.41330755 8.762742 3.0335758 1.9972711 -8.468727 -11.233644 9.676643 3.68224 -0.63795125 3.9338589 -8.195463 -28.11224 12.218604 -9.448448 -15.743378 -9.558007 -6.6031847 -9.6209135 4.1982417 2.1535738 7.0337324 1.2628837 -8.76077 3.8342557 -4.743716 -0.110698074 9.523141 19.142246 2.2557664 -6.076555 11.44033 -1.57651 0.92650795 -11.541218 0.8334361 -3.8061771 -1.2854576 -4.2699623 0.03823422 -1.1891674 8.434283 -1.2034743 22.411404 8.748565 -1.3613576 9.617506 0.21211904 14.405125 0.7647541 -0.60081625 10.483561 -4.529936 -3.2509248 1.9383566 -10.294338 4.6853685 8.675534 -5.834669 -0.48637307 6.237051 4.105753 -2.5657957 -6.625161 0.40360937 7.484851 -9.504365 4.4816046 -2.408672 -5.084958 -15.393574 11.867999 -0.75279677 4.447443 -10.709723 -7.0851088 -3.3351433 4.159021 6.3775935 -4.896566 10.343738 4.4403915 11.860015 -2.9293418 -1.642411 -4.326622 -1.1323388 2.190916 0.8802346 -0.16064441 5.156284 5.2507086 -0.9905189 -2.5012097 10.83755 -0.81905603 -12.95558 -3.671057 8.432367 1.2268416 -3.5176253 6.4186583 0.6974653 2.9086204 -7.4162974 1.66181 1.336334 -3.1864936 14.519606 -9.689826 -6.4387264 6.302704 10.156046 8.476714 9.5001745 5.647266 -13.902915 -2.3992417 4.7266417 -17.942879 16.176542 11.500529 -13.660115 6.722674 1.5076283 5.0772076 -12.001196 14.623671 22.069178 2.419799 2.721577 -3.1730762 18.508883 10.764975 -10.286783 -0.5469494 3.7756371 5.3342614 22.916317 -9.728365 -7.0076714 15.367557 -12.21761 2.7159584 8.591646 3.7188683 -13.3972025 5.2064905 0.62627167 6.081307 17.46841 10.611301 19.846878 -5.9322104 -16.82108 1.3454642 -6.9804487 -3.0827477 5.7122397 -0.7800385 28.660791 5.3095274 -7.859965 3.3321428 6.871912 13.821275 7.078475 -3.7874498 -5.3434896 1.856946 15.034716 14.5189905 -5.203724 -6.4315643 -11.288428 0.14354217 -12.006707 2.569411 2.7405746 -3.7477634 4.07597 -6.2566943 5.769906 1.3896291 7.3483725 7.875595 1.8302742 4.1109495 2.5213447 7.017004 2.9145288 2.4728386 1.8091785 0.52680373 2.111892 1.8171651 7.3787355 12.411522 7.987093 -1.2684207 -4.828758 0.4875459 0.81238997 6.604262 5.5956306 -3.5394146 -7.55567 -2.4454703 -6.533636 8.95294 -2.8799164 2.0397003 7.022253 -7.5955048 -3.0575566 -1.6694326 1.406204 10.312998 -6.944445 -8.604823 -10.132191 4.2847347 1.5679138 6.4313483 1.7686273 3.1886609 1.5764631 2.4603682 -0.030045554 -3.121364 10.781579 0.8093178 -15.258232 -6.687967 -3.8419986 -2.9601827 -0.15273096 -3.3612285 13.115465 4.17251 -1.9906986 -7.132258 -3.1455514 -0.67646575 5.9774384 4.347415 -4.9977174 8.115312 7.275864 4.56227 1.4411385 -13.613966 -6.4616637 6.5911474 -5.642715 -5.824034 2.849592 -0.77935004 2.5008194 -1.8663843 7.964805 3.273912 10.828061 -4.0808716 2.2525148 -0.8558129 -3.9650195 -1.0212874 17.758177 17.174316 -2.1240585 -8.6095915 6.0931115 5.3619895 -0.14769484 -2.051226 2.1053472 1.6916932 13.539415 -7.197608 -7.463245 -2.9800467 14.006723 4.7607584 4.3871303 -5.7112684 19.139263 -7.55267 2.1137424 -16.556034 -4.818196 -3.572908 8.306895 4.668342	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-Glc-OH is a glycosyl alditol consisting of alpha-L-fucopyranose, beta-D-galactopyranose, and D-glucitol joined in sequence by (1->2) and (1->3) glycosidic bonds. It derives from a D-glucitol and an alpha-L-Fucp-(1->2)-beta-D-Galp.
91828218	-8.670781 15.64591 7.8952866 -5.1170363 -3.3796313 -43.36349 4.83066 -1.108917 22.616652 11.404302 3.5985787 -10.508708 -18.321583 7.198944 8.989358 -4.232197 12.391217 -19.859882 -49.089714 25.611418 -13.788728 -37.905724 -26.530733 -13.010285 -15.55731 4.850268 10.72647 16.001461 2.2166314 -16.889465 7.381523 -9.757471 4.487887 21.366589 33.486286 4.7193947 -12.486904 23.911163 4.2717266 2.2187386 -22.266146 12.680667 -0.021486774 0.674297 -9.128641 -0.77453697 -2.3109057 17.943775 -7.010039 44.83749 19.38877 -6.6486998 22.784359 8.5573635 31.855368 1.1510024 -5.4871874 26.666628 -7.6606016 -7.46544 14.049934 -17.058563 6.589624 16.556519 -17.014961 0.8295648 15.747533 7.184009 0.026030572 -13.626477 2.223185 10.762794 -28.888844 6.248392 -2.3392253 -13.331082 -37.662434 22.212902 2.1657038 7.3959446 -25.535532 -17.869444 -12.911858 8.855075 15.803345 -10.276777 18.48179 7.4657435 22.075226 -4.1190495 -2.7941084 0.34506086 -0.7602627 13.5548315 -5.888167 -3.370092 19.8276 4.0587873 -4.1906066 -8.973652 23.731314 -3.0250952 -31.749651 -5.2889323 17.546202 5.2510633 -9.461678 3.3914423 2.5520859 16.53942 -17.7251 9.89752 3.033943 -3.068426 32.632812 -21.315697 -9.596913 15.444233 22.171326 19.158072 16.496626 8.768661 -24.148035 -8.313507 19.495424 -39.386257 36.65934 22.875673 -25.525496 19.515024 1.5535042 15.052854 -35.547157 39.496033 46.44582 5.473999 6.891139 -7.132252 44.421593 29.755226 -16.616835 -2.8194404 6.1726136 14.159691 48.002113 -25.653078 -16.074507 37.556324 -25.892805 2.9730678 12.668434 11.255592 -25.262865 11.115008 5.6199355 9.456974 41.933475 24.574123 45.26342 -10.590976 -42.63782 -1.482763 -22.65309 -2.7416177 11.204566 -7.608766 59.34141 17.47548 -29.120684 1.8879694 16.620373 24.771215 21.026062 -4.6611724 -9.080089 -0.31783414 38.46041 35.964523 -10.397139 -8.486755 -20.902264 2.2198536 -23.52671 5.7780113 3.9088817 -4.1404037 2.391426 -13.452107 11.424994 0.67565954 18.335144 12.954324 8.34841 10.874344 3.2167802 15.972797 9.720935 3.9602273 6.9857564 4.7134504 -0.869775 -2.239936 12.499309 29.933323 11.260841 -2.9219294 0.99688244 -0.32816038 0.6420654 16.241812 7.2304454 -5.833663 -14.041271 -6.5310354 -7.1888638 19.213531 -8.519339 -2.4414864 13.59063 -9.185696 -2.3712645 4.234538 -6.4333572 23.973686 -15.215044 -17.725222 -20.275846 13.542708 3.7317514 16.537832 -0.31453824 6.643463 1.5242465 0.24754167 -0.78247976 2.3693411 19.386602 -1.0748501 -33.364635 -17.21435 -2.4943187 1.0788783 -0.5190659 -8.258039 18.265566 2.0233138 2.2207286 -13.577512 -9.218155 -2.747015 12.001065 8.197437 -12.411803 13.483607 10.293842 14.540922 3.3153982 -29.384413 -11.340314 7.4790955 -12.719605 -17.017557 4.6897397 -3.7500608 4.368675 -7.885258 15.310964 14.545479 26.287598 -10.013346 3.826694 1.8791913 1.6645774 4.995864 33.528316 29.642803 -6.89178 -14.475319 14.858667 14.937061 -3.624349 -0.7331199 7.9766035 2.720765 22.77805 -19.959244 -12.693654 -4.129968 26.829868 5.6278334 18.959003 -18.92059 41.255524 -7.5126476 6.6165137 -40.031227 -7.888229 -8.049969 21.197258 11.570065	Beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is a branched amino pentasaccharide consisting of beta-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine in which the galactosyl residue at the non-reducing end has alpha-sialyl and N-acetyl-beta-D-glucosaminyl residues attached via glycosidic linkages at positions 3 and 4 respectively. It is an amino pentasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
91849263	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	Beta-L-Galp-(1->3)-beta-D-GlcpNAc is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted to the corresponding beta-L-galactopyranoside. It is an amino disaccharide, a member of acetamides and a beta-L-galactoside. It derives from a N-acetyl-beta-D-glucosamine.
25630959	2.7746458 4.227728 1.6244538 -5.885408 -0.32908744 -4.4062862 -2.8147032 4.426215 -5.802158 4.3279366 5.841567 -6.9951215 1.1890024 -1.7967343 -1.3077608 -4.147339 -0.35129094 3.8916092 -7.674902 0.34981164 -5.2176847 -3.8269064 -0.5090365 -10.476859 -2.9085238 6.2858567 1.9609176 7.7672305 -4.711171 -5.4651365 -0.5401288 -5.4945164 -1.6639848 5.3184905 6.8786907 5.342642 -2.5648468 10.269134 -2.0914533 7.1706514 -1.5876365 -7.355401 -0.31200445 -1.3522352 -8.280335 1.3459604 -1.7735684 2.281974 -1.2866917 4.9273434 6.2508473 3.5870695 5.5138464 5.341045 3.654221 -5.146216 1.8514619 -0.9139074 0.23678502 -2.970871 -0.5983688 -9.140345 0.9768824 9.871751 4.5843987 0.31470695 0.8726948 -1.825296 3.335135 -3.4698029 1.5674257 -0.42382902 -4.658826 3.2693448 -2.6529307 1.2390057 -1.3402392 4.955479 1.8045204 1.3449317 -5.252589 -1.8501936 1.2687792 5.887156 1.9269586 -1.2550471 2.0304797 2.8824577 8.991823 -4.418491 1.6940844 5.111328 4.3891582 -1.4741092 -0.4335436 0.41925788 0.4132068 -0.000597395 3.0104918 4.695703 4.5670233 2.6261806 -4.9382563 -2.062347 -6.9136367 4.305106 -0.04369708 1.35251 3.0032241 6.938952 -4.3305335 2.7721937 -8.249962 -2.117469 0.7367083 -0.13418856 -1.9504237 3.7355711 5.2262025 7.6430254 10.171849 2.1436994 -3.5267737 -0.35012692 3.1811337 -11.713438 5.9801626 9.892027 -1.1787926 5.3395166 9.945175 -5.8194165 -4.082018 2.630875 5.7003903 -2.9275472 3.1471026 1.5424552 11.861211 -0.21678218 -5.0249987 0.5140173 0.63072145 5.456586 8.696494 -12.71118 -2.9905307 7.7995124 -6.1016164 1.1955676 0.9288121 -0.69426185 -7.8510623 2.1826923 -2.905398 2.07864 4.3617544 8.205576 11.378596 -0.7609743 -9.34803 3.416605 -3.067037 -6.5425777 6.553491 -0.40601438 4.117272 7.105019 -3.9541092 6.0494037 2.0589113 7.491738 -0.96145034 1.2739649 -1.681939 -0.03842859 10.720373 4.5952187 -7.9658937 -10.375469 2.1653564 1.5201561 -4.705823 1.4476444 6.180437 3.0703247 -3.1098676 0.7527884 4.497498 7.7830415 2.408906 11.1911955 -2.2342036 -0.8327086 -0.70111966 2.6223931 2.3590422 5.171683 3.8044057 0.8535492 -4.4103165 -0.122911274 2.983448 2.8256602 1.9802973 -5.998592 0.78428304 -0.93763983 1.6709418 0.6183852 -2.8516724 0.17981064 4.27066 -7.4598727 1.5156418 -2.111901 -5.0020523 -3.5021152 6.5173454 -3.291397 -2.5802023 5.5821285 -4.094729 4.421299 -15.376249 1.78925 -4.2753353 0.6782753 -5.6884108 5.501401 0.94539344 1.6813438 -3.6178496 -4.5415125 2.6919374 -0.38779196 9.5826435 -1.33243 -4.041327 -1.0732766 -0.49542764 -2.0603423 2.2375143 -2.796033 3.7990377 2.6243615 0.36157116 -0.89780086 -4.0055795 6.687702 6.655528 0.3964235 -1.1720414 3.0320356 0.97367924 -3.0275846 7.09382 -4.9051266 -5.864239 -3.8347614 2.9368062 -5.0175934 -0.8538606 -3.653448 3.6488552 1.8276081 2.1864967 -5.148992 7.259951 -3.0976737 -4.060136 -2.528882 1.5220354 2.9050298 1.3493143 8.827097 -1.6757913 -2.200363 4.852863 -4.0238986 -5.7032504 1.0988089 -2.6804075 -1.5906246 7.749391 3.5906107 0.92578834 -1.594046 5.7335043 4.553599 7.408632 2.5774865 5.3844676 -1.6449705 1.9976696 -6.0948086 3.3484116 0.81163096 3.6758616 3.9776397	Ricinoleate is a hydroxy fatty acid anion that is the conjugate base of ricinoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a ricinoleic acid.
442614	-0.5472244 3.087288 -5.444327 -3.8915033 -4.899538 -6.348009 -3.1659174 2.228268 2.6973827 1.9897649 7.0505376 -8.732779 1.0726141 10.554716 5.2863307 -2.305805 8.459918 -1.4097719 -13.740217 1.8006142 -0.43817842 -11.029019 -1.8174691 -2.9836633 0.33471084 -2.2738204 1.3300778 11.556757 -2.7383304 -5.635405 -0.06714962 -3.7332382 3.489602 5.9309707 3.1100514 6.168661 -0.2862746 3.4163947 1.8018525 0.6983982 -0.113187164 2.1793141 0.9235156 -10.573684 0.6818272 -1.5449188 3.9841561 -3.6472049 1.9198221 6.1681104 5.676247 -2.7843306 3.919775 6.989466 0.3575727 4.1419415 -6.279472 -3.1472015 -2.579572 -2.856754 1.0521736 -3.012596 -2.445723 3.730217 -3.890393 -0.15217194 4.8705807 6.0914645 -2.1385517 5.3199263 3.942347 -1.8057061 -5.64811 -1.1259217 -0.9721154 -5.039394 -6.0703335 7.771614 9.660231 8.866025 -0.7676781 -4.8567595 -1.9103221 4.1047955 1.7010553 -2.8115754 -0.8855171 -3.9673944 8.606684 -3.3565445 -2.560129 -1.8420353 0.2894268 0.30177373 -1.0710142 5.229807 3.3906527 2.8100457 -4.6210237 -1.7638738 1.8727101 -11.219868 -9.97748 -2.172429 3.1944149 1.4993105 -0.4855184 -4.1204596 0.50017565 -1.5877007 -4.0547805 0.6013672 -4.085554 -2.9790552 5.9719496 -2.67896 1.447701 -1.4832373 2.132104 9.311373 2.473608 -0.21388954 -2.732438 -1.7654405 5.4464107 -7.0411773 8.332328 2.5736585 -3.9370499 4.651258 4.850869 1.3593297 -10.142649 1.7850734 10.886564 4.1322465 -0.1876024 0.2510226 8.824203 10.345275 -3.9100115 -3.8640492 -5.472546 4.7842045 6.231223 -8.044949 -3.895452 1.5556605 -6.2779756 -2.2931862 2.8879025 -2.24497 -17.24007 3.360907 -0.58586276 -1.5194383 7.03082 2.930113 0.59683114 -5.933712 -4.3517284 3.545886 -0.9712919 -5.0893884 4.7056713 -3.609511 9.957856 6.778559 -6.462476 -5.3299236 -0.63132095 5.222474 5.377089 -0.9397111 -2.1694543 -1.8058374 4.187639 4.8380036 -2.3149326 1.9600098 2.162454 -2.2483425 -9.81441 -4.3287754 1.6921473 -3.6448326 -10.286041 6.4637327 0.46386915 2.0277383 5.240778 2.8231661 1.7785692 -0.19111545 -2.9052353 -1.5313761 6.120424 -4.2830515 0.05132261 -0.6414372 -0.92173177 -7.193273 1.093195 5.768711 -2.0546877 0.257064 3.3626974 -2.9757714 6.2543564 2.9392946 -1.5833874 6.789313 0.9248748 -2.7434769 4.3100686 -0.3500805 -0.40723214 3.0067868 0.51065564 0.15969561 1.8626617 -3.7274454 -4.995224 2.0389879 -5.2475696 -1.6350218 6.62845 -3.0507512 2.5001855 -3.3381152 5.4418473 6.77296 1.2945323 -4.3425436 0.27592903 1.482388 -2.137358 -2.098829 -0.83574307 -5.2161303 -0.95152706 -1.9262878 -5.3930326 0.6822897 -0.66736686 -3.5885947 3.3763804 2.4631877 -1.8504553 -0.9502052 2.1630723 4.0024524 0.6585474 0.900639 -2.7821732 -1.2324181 3.0801039 -2.333606 3.398544 -4.708002 -0.13118759 -8.013757 -3.9203413 2.3309786 -6.180862 3.0851424 1.8291279 3.4556677 1.026017 1.0709991 4.544414 -2.9015489 1.84725 12.046261 3.8135161 -3.343026 2.925097 8.478894 0.90586084 -2.4772992 -12.747684 -2.2378125 -3.7057128 4.8209443 4.5421004 -5.912126 0.19698846 3.1189332 6.653008 0.51342803 3.2458997 1.1696292 7.4694967 -1.1043552 -0.9394038 -7.8790503 4.5955467 -0.13311377 2.4334302 4.3419747	(-)-usnic acid is the (-)-enantiomer of usnic acid. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a conjugate acid of a (-)-usnic acid(2-). It is an enantiomer of a (+)-usnic acid.
25470	1.0420678 1.3723259 0.21306059 -0.14573963 -2.7630758 0.054582745 0.89527845 0.94371724 -0.23858108 1.3263483 2.3090677 -0.5370514 0.74403596 -0.18953466 0.46502656 -1.9880056 -0.67045534 -0.7472388 -1.5307081 0.9101763 -2.2584984 -0.843906 -1.9510902 -0.34948406 -2.2100275 0.23927775 -0.8384804 0.35614735 -0.21838333 -2.05187 -1.8750246 -0.6190629 0.9068434 1.0528934 1.166778 -0.0413512 -0.04176745 -0.3195902 1.2356298 0.8114215 -1.3794091 -1.1214204 0.66790855 -0.23090786 -0.11512193 1.2371167 1.6111093 -1.5613005 -2.4671338 -2.014779 2.6184409 -0.9926103 1.1471556 1.4573517 1.2982712 1.023582 -0.27071318 -1.1628205 -0.7660455 0.3932323 0.97674763 -0.15931556 -0.5549457 -0.030186594 -0.31590116 1.0618216 1.3400376 0.2712409 0.10671507 -1.2954274 0.13630903 0.2746309 -1.4500554 -1.052998 -0.9927894 -0.49255323 -0.80533326 0.10987429 0.6105643 0.43655303 -0.7894099 -1.6141455 -0.5372877 0.336863 -0.31588694 -0.7167884 0.45662776 0.8299875 0.98792976 0.16234446 -0.19016661 -0.15803704 -0.5262594 -0.63811374 -1.2052662 0.6763296 2.34735 -1.1029584 -0.20949829 0.27788487 1.43092 -0.54533046 -0.6905321 -0.37695318 -0.44974184 -0.3971561 0.6925183 -0.2870463 0.37033105 0.8535752 -0.9153536 0.4085753 0.26760542 0.011930691 0.7711706 1.7038064 -0.32860413 -2.1049645 1.0919458 0.15935203 0.58079827 -1.3288826 -1.9054374 0.12629321 -0.72817785 -0.9222132 0.6272506 1.274011 0.9549265 0.22416642 0.60071033 -1.0046617 -1.3241508 -0.11401078 0.7831037 0.35119942 2.102829 -0.9196538 1.2823102 -0.2675709 0.7969127 1.461967 0.30388027 1.1896075 1.7642022 -0.5923233 -1.0869478 2.246155 1.1884623 -0.5984741 0.3995161 -0.07921329 -0.8771334 -0.7302908 0.2321703 0.6724253 0.48064527 0.15465051 -0.7767726 0.29206854 0.12391878 0.7432671 -0.8229103 0.99814856 0.26736623 -3.0477898 2.0038052 0.91223025 -1.372817 1.0470014 0.3576175 -0.25375444 0.27420518 0.1308541 0.9228819 -0.8316946 0.87483186 0.6060123 2.1849537 -0.16091797 -0.24037829 0.5379553 -0.7983199 -0.8920618 -1.0966496 0.31484884 -1.6514801 1.2284937 1.0761517 0.46793014 1.4639539 2.1156774 0.19372211 0.21881318 -0.96415806 -0.061375596 1.4567631 -0.48951888 0.48178077 -0.27643085 -0.7680636 -0.59618205 1.6096455 1.9757127 0.40526032 -0.11007196 0.2510352 -0.45826298 0.91889024 0.75782716 -0.77697414 1.1689891 0.7431661 0.24333452 1.8657867 -1.1700486 -0.57283425 0.8832294 0.69744503 2.1793802 1.6935302 -2.1151156 -0.21944773 0.9878724 -1.8749877 -1.112728 0.9585337 -1.7302905 -0.06649831 -0.35065633 0.35764092 1.8094923 0.9246641 0.6966029 0.9042643 -0.42339286 -0.44242078 0.22869219 1.1258063 -0.10960129 1.3273132 -2.2854815 -1.7439173 0.51558506 -0.27057403 -0.30299777 1.3134593 0.9663764 -1.2416646 -0.24312466 0.40962684 -0.33196682 1.7407706 1.227219 -0.13231367 0.6348662 0.04209034 -0.90250343 0.52051246 -1.0244358 0.428827 0.54036915 -0.6977053 0.45249256 -0.14043057 -0.72308636 -0.35646385 -0.017391175 1.7515249 0.30225083 -0.56582165 1.1455293 1.3900913 1.4172091 1.4071145 -0.8350717 2.2446303 0.42817318 -0.5610757 -0.39864987 0.38770187 -1.4315625 -2.0089614 0.5784818 2.2002604 -1.4944885 -0.8959707 0.34685433 -0.15114444 1.2513087 2.5840025 -0.13736527 0.7045611 -1.0588678 1.1780242 -0.4457757 -0.10766546 1.3392899 0.8204532 -0.85068053	Antimonate(3-) is a trivalent inorganic anion obtained by removal of all three protons from antimonic acid. It is an antimony oxoanion and a trivalent inorganic anion. It is a conjugate base of an antimonate(2-).
129011092	2.779354 7.1584 -0.38004822 -2.109271 -3.5113502 -13.964057 -4.394288 -0.804182 6.3651743 5.0982413 6.2710385 -7.3828692 -4.1374235 13.37393 4.582984 0.23458344 9.590591 -3.133053 -15.46517 10.279362 -7.97637 -10.596192 -8.486226 -5.946346 -6.673619 3.1859326 0.3973311 13.65463 0.3699323 -4.224959 1.22182 0.31570554 3.7286122 8.466672 12.361877 0.46642792 -1.5659074 6.575257 -1.0829775 0.19144928 -9.600747 2.9930794 5.7100463 -2.9383526 1.6216984 -3.6005428 4.673174 -2.121031 -2.3074691 11.599659 7.951952 -3.9083705 6.5612946 1.1336763 6.693855 6.372801 -3.6060295 5.3062525 -3.3141057 0.7830279 2.2809064 -4.9893064 -4.9201517 6.132898 -3.852289 -1.6430922 3.0379813 5.5103803 0.45958757 -3.8231223 -0.28030443 4.263109 -4.671026 -0.57858574 2.3496137 -9.177097 -10.94795 13.141327 6.5528316 7.0306983 -4.0865846 -7.9286604 -2.965884 5.4020066 4.3499246 -6.524654 3.3545368 -1.894159 12.962102 -6.5825853 1.8751942 -4.388387 -5.046133 2.9957001 -2.6276321 1.8148295 2.2263398 1.6856575 -4.5181966 -2.6269674 4.1146083 -11.3577175 -12.93562 -0.22410414 9.6933365 3.7946172 -5.9828563 -7.906672 -2.7633426 5.725116 -8.680228 2.3500628 5.4119153 -1.0114356 13.331052 -9.025229 -0.58997667 0.34553793 8.363907 9.086622 7.2537413 1.9708941 -8.206624 -5.5611773 10.643965 -16.118402 13.785576 7.5033283 -8.976075 8.568358 2.3816445 2.448881 -13.230623 5.3799405 17.641346 7.7405047 6.626002 0.18760337 11.131481 12.238224 -8.060676 -1.2855697 1.7092359 6.5925207 10.158164 -6.45422 -7.076484 7.6487446 -7.246755 2.170541 3.929999 -1.3506867 -11.23622 1.2778277 0.94862455 2.128002 12.687902 3.0245917 8.230055 -7.2044477 -11.958228 2.2575366 -8.4045315 -3.6629725 -1.9994339 -5.4965715 17.742208 4.709608 -6.4217396 -3.265593 0.47557265 4.6846957 6.068291 -1.0991131 -1.6270634 -1.6808091 3.0361204 9.398066 -2.8773174 4.508713 -2.2785914 4.021219 -12.300981 -1.9839565 4.7446957 -4.1132035 -1.6554309 -1.7067236 1.0863787 2.3242009 8.992647 4.7497296 6.0311513 0.35603642 -3.2444632 3.6430397 6.69229 -0.84287965 0.6877217 1.0814023 4.02831 -3.6254656 7.0537567 10.193899 4.452364 4.105141 0.22873285 0.03404048 1.48716 7.6754384 -0.62486094 0.6792308 -5.177638 -3.977668 3.392116 4.507909 -0.83701867 -2.8451717 -0.4670196 -1.5507361 4.807067 -8.788601 -5.4908714 2.9867163 -2.607734 -9.955534 -1.0042366 -0.9644661 1.4757769 0.3373493 0.9553201 4.015857 5.662619 -0.836214 -1.4719185 2.9034035 5.417012 1.2035229 -3.794726 -6.191276 -4.4427786 -7.033967 -6.8996363 1.6331024 -0.5735726 -1.5903705 3.5730956 2.2385468 -2.393046 -4.0713115 4.107003 5.656794 -2.2861834 4.747519 0.04067269 8.073067 5.5748825 -10.85076 0.07054101 0.34930065 -7.020458 -2.2893882 -3.199318 1.9550301 -9.219437 -5.0987234 1.6771921 -0.01793649 6.9282002 1.7791623 0.34087572 -1.5883565 -0.71852565 11.383601 13.326812 1.4914603 1.145127 -2.187417 -0.73229337 -3.702885 -9.532414 -8.472402 -1.850829 2.1990526 6.1803207 -10.6124 -7.388241 -3.333443 12.903047 4.2116823 2.3529534 -3.1493554 15.858937 -1.0932084 0.6443899 -12.590796 1.3067403 -6.3181744 4.7987595 6.3490415	2-hydroxyestrone 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 2-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxyestrone 3-O-(beta-D-glucuronide).
70678687	-13.2119665 30.836878 16.798664 -3.0070887 3.1460898 -87.0914 10.773639 -2.5707123 53.143948 19.176579 -1.9242749 -20.750702 -43.278713 29.264515 23.88354 -12.503022 24.248245 -39.21602 -105.716774 50.14587 -26.220024 -67.25209 -49.378616 -21.221285 -40.176537 10.040537 11.059668 27.751518 7.4001894 -27.140419 11.144398 -8.456933 12.583712 38.907978 75.57528 -0.3578928 -22.725187 46.048157 9.852468 0.19953012 -48.19621 18.851608 -9.268877 4.142202 -13.116567 -1.4094796 -4.919473 30.955862 -3.8934324 93.55293 32.07297 -14.42334 45.21089 6.5013695 69.495155 1.170951 -17.84515 44.087437 -17.421492 -9.032768 19.445763 -31.931665 4.1545773 24.820627 -27.84103 0.08366668 20.36109 18.194546 -2.2033403 -33.75297 2.453031 19.90081 -47.918148 20.256422 -0.22053367 -29.722654 -77.59771 49.7789 -3.23737 12.090668 -44.467556 -31.13578 -23.897615 13.65279 25.704952 -11.11575 39.147305 11.152336 35.58766 -15.518484 -6.885847 -0.27247715 -1.8824904 16.147976 -9.478608 -21.964094 37.93743 12.677796 2.2646487 -17.010838 43.83213 -4.9373326 -60.453014 -2.2267702 40.58418 19.056097 -6.204526 3.5381489 6.6596866 23.572252 -33.357193 28.291912 16.438795 -8.245273 64.69642 -42.270004 -18.416952 23.898075 45.79337 35.1901 41.241943 15.873193 -49.426777 -16.346926 30.435894 -88.376976 73.85949 35.03944 -55.582695 35.978764 -0.12794763 18.076248 -56.54073 75.30765 93.72945 20.477634 22.074036 -15.904638 68.526566 61.590023 -36.883106 -1.6322753 15.136911 19.362976 96.93745 -33.990585 -33.783546 72.58239 -56.68569 9.335708 38.202312 19.298666 -41.98405 18.382812 -0.31721422 24.78017 81.183624 44.530502 87.70288 -19.845182 -82.28992 4.670104 -39.041737 -1.6441025 26.438818 -11.47951 123.20783 35.364433 -50.1392 -0.71973205 36.227535 50.418205 35.699234 -9.424935 -14.686091 1.559637 57.327084 56.56962 -14.330995 -10.109511 -47.921623 10.655936 -43.445305 1.2417614 4.4591093 -16.776268 11.643647 -35.056858 15.89207 -4.0741024 28.853788 23.63721 11.680175 30.08668 5.046772 30.925169 7.666858 3.7596893 9.968721 11.144523 3.53205 -7.2296247 24.45607 61.14384 23.423578 -4.2526565 -10.724135 3.4507422 -2.9906888 35.402237 8.588746 -13.284033 -33.857994 -18.535698 -23.364885 37.90294 -9.047089 0.71551543 20.453342 -25.974846 -10.15586 -3.187536 -2.8784587 41.56143 -18.646326 -42.208187 -43.486115 14.759339 20.305546 22.885801 -0.3798346 11.565647 12.03195 5.2844133 -10.241681 7.020857 47.75729 -4.379357 -62.495785 -28.091333 -13.507123 -4.855342 -1.7035108 -12.105804 37.113842 10.961964 8.131965 -32.2489 -11.649185 -10.5413885 15.474052 14.677226 -28.161127 26.081482 27.96324 37.500538 0.53081363 -64.920044 -27.851921 17.652143 -32.081608 -27.876566 10.540017 -6.952701 9.557253 -18.104895 30.54058 25.756878 45.519596 -10.040136 4.9329343 1.0383872 6.424211 4.3462315 67.350426 60.478878 -8.239844 -30.009178 32.94075 29.465944 0.8782641 -13.01105 10.815387 3.1205902 43.296486 -39.70584 -26.269224 -18.078728 54.211506 14.51348 22.450916 -27.201214 76.67022 -7.919785 19.630445 -66.38209 -12.373348 -17.384192 36.483833 16.681454	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino oligosaccharide that is an undecasaccharide in which two tetrasaccharide branches, each formed from fucose, galactose, N-acetylglucosamine and mannose residues linked alpha(1->2), beta(1->3) and beta(1->2) respectively, are linked alpha(1->3) and alpha(1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide.
71464568	1.1018835 8.1694355 3.9354074 -1.7528625 1.5013076 -20.95887 -1.4557589 2.1849098 9.019492 7.361886 4.047846 -6.087432 -10.41484 4.3417454 4.6688986 -2.0888844 2.7895575 -5.499316 -23.090294 11.861546 -10.829224 -14.097392 -13.89733 -5.1718216 -8.356047 6.261269 1.6743937 8.045087 1.6973344 -5.3283534 3.160872 -4.458028 0.8269247 10.687991 21.178148 -3.7171564 -6.723693 11.571637 1.3799688 -2.5010285 -13.851986 -0.6004714 -2.2309368 1.4307319 -3.255296 0.04865083 0.3716405 6.0828753 -2.3950725 22.217022 11.793926 -7.572166 13.090947 1.7076665 15.786375 -1.7450238 -5.676868 7.3315535 -8.398865 -0.29917812 5.1771774 -6.5789986 -1.4839383 9.622146 -7.92462 -1.228019 3.0768394 4.9781165 0.8226908 -6.4940467 -0.6436906 5.2846136 -11.557439 3.3172154 -0.3601123 -6.2618375 -20.18585 12.029067 0.32491517 7.5438385 -12.22669 -8.4923725 -3.8227043 6.2070827 5.0147123 -6.4845586 11.605948 2.5484476 8.432312 -1.252608 1.0600977 2.4195476 -2.3520973 2.5652072 -7.9675274 -4.9301567 6.3007264 0.69966733 1.3069767 -8.832947 10.517231 -1.145224 -14.630698 -1.3348129 13.808809 2.1093154 0.5076829 -4.1877694 0.25579992 4.870345 -7.991824 3.5797713 4.437583 3.2030175 21.183046 -10.908183 -1.4944694 2.630569 15.3344965 6.015132 12.899377 2.3621745 -15.33348 -3.84223 7.488058 -22.8742 19.599817 8.011902 -11.830463 5.174619 3.2930248 4.886795 -12.940573 16.799572 21.31063 5.5103793 9.472617 -3.414929 14.00053 14.161793 -6.137602 -2.370993 4.3220754 6.278222 21.029335 -3.422843 -4.031352 18.893864 -13.758078 3.1749055 10.335668 9.474237 -11.934854 -2.114708 0.42636195 7.264445 22.23061 10.227931 17.232557 -3.9808426 -20.415934 0.42238262 -8.616282 0.52266735 5.0276556 -7.029391 27.167963 8.873018 -16.430937 1.0796535 7.2032256 11.850016 7.1639543 -4.040347 -1.1878592 -0.43513924 12.174063 12.401278 0.033939205 -3.8960464 -9.274885 5.048646 -8.980145 -1.7097795 1.1647218 -6.8687115 1.7114044 -10.268174 7.5110116 1.6925339 6.415527 10.427222 0.18795712 7.4938397 -5.200812 8.723059 0.75449383 0.5324592 4.5624485 7.324561 -2.2416053 -1.8640559 6.814614 13.270675 7.0446577 -0.5529053 -0.765129 1.758013 -1.0886097 11.107619 2.2088976 -3.5774515 -8.543893 -5.3564487 -6.5950046 8.737593 -0.14742722 -0.75956804 4.2127104 -7.306793 -1.7519003 -1.6909659 1.5548136 9.973632 -5.410384 -12.071903 -14.533533 -0.42969063 -0.27357587 7.5730133 -0.2253696 2.5085578 2.6331468 4.54337 0.66834694 1.692621 14.087348 -1.2363797 -9.7375145 -3.3538249 -1.0705675 -1.8577034 -1.6996884 -1.7286412 5.962556 -1.7035925 -3.2333124 -4.7307725 -5.687487 -2.8379183 4.8920856 1.6271904 -5.969938 8.614172 9.401612 11.30107 -0.41558444 -23.59092 -1.29924 6.4493885 -6.263759 -3.6983786 2.1630554 -5.5899863 3.756076 -4.0608225 6.4219003 6.4723277 12.203006 2.1147692 -1.5488377 1.1520206 1.5741596 -2.0821567 16.491798 8.2436695 1.333934 -10.088997 3.985194 4.4952326 2.9746842 -6.4614525 -0.5765858 0.6979223 10.372067 -13.448906 -7.953488 -5.005178 12.545608 3.1430995 3.6987474 -9.311748 17.677794 -3.049509 2.7556977 -18.82572 -2.2836366 -6.706864 7.7400866 4.660498	Nebramycin 5'(5+) is an organic cation obtained by protonation of the five amino groups of nebramycin 5'. It is an ammonium ion derivative and an organic cation. It derives from a tobramycin(5+). It is a conjugate acid of a nebramycin 5'.
102515469	9.3187475 4.119367 -3.91799 -3.4288716 -4.902184 0.46514857 -8.423704 -0.44016975 -0.097773805 10.093283 6.6061454 -5.2331204 1.4662735 16.495386 3.5689518 0.034008175 12.903901 -3.6881344 -5.0903935 6.700006 -5.600211 -8.8848715 -10.941208 -1.0811402 -8.156972 2.242346 0.2600504 16.57192 0.07743253 -5.7246118 1.9512745 2.3598888 -1.9531931 5.433895 10.472632 -0.9601346 0.95444316 4.786676 -4.637963 0.07863397 -4.9960914 3.6375315 15.9176655 -0.68918514 0.6846648 -3.6874897 4.20695 -5.0721474 -2.022177 3.8754342 6.9219956 -6.8619666 4.3569865 -0.54346305 2.7169924 8.01208 -0.0625072 6.420051 -1.125178 1.2639996 6.8752527 -6.829635 -4.4005218 11.171363 -3.12438 -1.4046297 -0.4101733 3.2302847 2.384966 -2.398867 -2.5811095 2.9486632 -5.1155148 -4.6092277 4.7566614 -4.717793 -1.6047354 9.036924 6.732257 4.6505375 -4.3428597 -1.6184015 1.6087956 8.520888 3.169445 -6.5484757 4.219463 -7.0376983 14.275111 -5.0891824 2.4744933 -0.2661391 -2.9664257 3.9056494 -2.406373 5.270115 -1.7817781 1.3059744 -5.788967 -1.6924851 1.6432579 -12.919089 -8.068958 0.6659858 4.9863024 3.6384637 -7.216993 -9.418986 -3.2815893 6.722045 -6.0402384 3.7193525 2.0743902 0.74566555 5.9726496 -6.518063 1.1241667 -1.9262347 6.709633 7.88616 2.1732783 3.6186502 -0.67904174 -2.8799436 8.344477 -11.752364 8.450307 1.9808238 -2.784348 9.028987 3.895177 2.8699546 -13.214056 2.1042306 8.686992 4.4243383 3.6244144 4.3868146 9.590954 8.576936 -6.3260665 -0.3015008 -0.74660087 5.892429 -0.8970681 -8.370115 -4.0849557 3.6193526 -6.370443 1.142314 -7.615969 -2.7912595 -7.3870187 3.7381265 6.3850536 -3.9802687 3.6792417 6.0091844 5.0952682 -4.491647 -5.4691257 2.3318408 -6.806649 -5.1404786 -11.025459 -0.78809136 3.276829 2.4418557 -3.6786127 -2.9495273 -1.4115095 3.29631 0.80171 2.68401 -2.6293015 -3.0682766 -2.5959585 8.27199 -0.38469365 3.229199 0.73776126 6.5979776 -4.6625166 -0.992558 6.124787 -2.1097612 -7.155043 1.8112009 0.57196367 3.4164622 7.6766915 5.3116126 4.31686 -6.613364 1.0632446 0.16724192 5.0296535 -2.342317 2.8901095 4.2408714 4.1453905 -0.84674114 6.0729156 7.0249004 1.6438231 4.03302 4.783243 -1.7845907 2.708187 7.1233864 0.67844903 0.16929954 -5.1474166 -4.427797 2.4854867 2.5324557 0.24198407 -3.9892247 -0.009924799 0.2789619 6.1307764 -2.9995165 -5.151074 -0.5199292 -0.6519346 -7.2296286 -1.2627432 0.99666923 -0.25818962 4.5673 -0.96729773 -0.7119816 7.0912843 -6.393684 4.6541576 4.671505 2.1091862 0.40246636 0.84781647 -9.099159 -4.874786 -1.2960757 -4.311109 0.88423496 -7.8487625 -2.1280928 0.3511332 6.202562 -3.1497035 -5.724328 -0.25939617 4.320012 1.0622177 1.4509933 0.45096427 7.421102 7.083069 -4.841522 3.1123722 -1.2940797 -8.850369 3.0936162 -8.051589 -2.7620723 -9.603224 -4.483314 1.1614916 -1.9808686 3.652629 0.36625713 -2.8970892 -0.3537222 -3.7069564 9.061438 3.7195117 -8.958756 -1.0710834 1.6686249 -2.5563884 -7.3177676 -12.996937 -2.758732 -2.1700048 1.6329079 -0.67722124 -9.073953 -10.41381 -0.67012703 6.7252 4.265223 1.9594653 -0.41441116 11.146647 2.9261508 -5.2906923 -12.575273 2.3515525 -2.3231802 -1.5108675 6.820765	Stellata-2,6,19-triene is a tricyclic sesterterpene with formula C25H40 that is obtained from Aspergillus stellatus. It has a role as a fungal metabolite. It is a carbotricyclic compound, a sesterterpene and a polycyclic olefin.
6971095	0.34788525 0.90757424 1.0471281 -2.6156588 -3.065774 -3.4723575 -0.18488996 -0.066516235 -1.4394479 0.32126698 2.8427107 -3.2886815 -0.0063109174 -0.26849955 -1.5089874 -1.2343527 -2.5877686 -0.5212561 -1.9010737 0.6280093 -4.772314 -2.5112472 -2.0387156 -2.3942902 -1.638518 1.2369978 0.7782169 1.7756271 -0.06900032 -2.0801344 0.1758028 -3.5244424 -1.0237244 2.228162 3.1146617 1.1696364 -0.64166385 0.74243814 -0.35534322 3.33697 -1.0862093 -2.3646164 -0.94539714 -0.87580836 -1.7056854 0.70892566 1.1388853 0.6003686 -0.9844816 1.878685 4.062375 0.12495438 0.8036721 1.3861573 1.3776087 0.22226825 2.3139403 -0.25403404 -1.3176482 -0.43357563 -0.22850081 -1.7930781 1.1948115 2.304964 -1.5746351 1.111537 2.1664824 1.0035607 0.51801556 -1.0343747 -0.16552866 3.1519122 -2.9562597 -2.1571078 -2.0343668 -0.6019551 -2.3736408 0.07856595 -0.34952065 3.3449123 -1.1720953 -0.87791705 -0.99246913 2.107565 1.1380873 -2.5091114 0.3879156 1.9955444 1.0262159 1.4513276 -0.9819764 -0.46000838 -1.0532746 0.422742 -2.3887882 2.9205666 0.0072321743 1.220281 -1.9526758 -0.25738573 1.1767187 -0.68756163 -0.98997045 -0.89283544 -0.6419948 -1.5602182 -1.2285728 -0.61245996 -0.9818786 0.87326807 -0.73174137 -3.155789 -1.9814391 0.68053687 1.821265 -0.22168846 1.3277502 0.76401883 1.8321955 0.99721086 1.9440142 -0.41694272 -1.5864161 -0.1441456 0.10974028 -2.4672754 3.455477 3.5950766 0.21712717 -1.0261904 3.123948 -0.5056172 -2.662811 0.37496534 0.6737596 0.4222586 0.14900465 -0.07199939 3.8971615 -1.0980542 -1.3128946 -0.7248512 0.0751068 2.4640796 2.315817 -2.753919 0.5439507 0.9574188 0.12536538 -0.13707356 -1.1509824 0.2870838 -3.9156656 -0.04286045 1.6193491 -0.882217 1.3318276 0.74676794 0.7582041 -0.33996093 -1.4181677 1.1421522 0.23041753 -3.0840921 -0.34807605 -2.5272346 1.8235605 1.2159683 -1.8428184 1.1920484 -0.99395293 3.0073328 -0.18189329 0.21952505 -0.26680505 -1.718021 2.3215525 2.2517486 -1.5519778 -4.7239947 2.56425 0.5697553 -1.2375132 0.8794029 0.7964022 -0.6746744 -1.93995 1.6934898 1.40833 2.7916393 2.3263774 3.9160163 0.33133477 -1.6941772 -1.3535143 -0.48881623 0.7352111 1.1826429 0.8601327 -0.023870409 -1.6508355 1.3802321 0.912239 1.863433 -0.6503331 -0.18862355 1.8450967 0.2848208 1.2976105 0.90325326 0.23033336 -1.5790102 -1.1374732 0.75216067 0.42830637 1.0561855 -1.5809579 0.116835326 0.8733376 0.70612806 0.14447954 0.1692667 -1.0499526 0.090857044 -3.326631 -0.40208974 -0.66513056 0.0022828877 -2.642714 2.4682264 0.063290834 2.8707545 -1.8690218 -1.0332453 3.1866336 -1.151788 1.2795339 -0.62191415 0.32011205 0.62678313 0.6041459 1.318988 0.14518149 -0.692297 0.7391026 -1.05308 -1.7125559 1.3820019 -2.4113872 0.24285322 2.114391 1.0706766 -0.090075314 1.9949605 -0.54732406 -0.0008120388 1.1901741 -1.5996491 1.534802 0.80228084 0.7564212 -0.3648866 0.1563489 0.40227824 0.43035406 1.875522 1.3206064 0.37185344 2.8638735 -0.7986056 -0.40955275 -0.6957945 0.58108646 1.8867507 3.227626 -1.0715988 2.120365 0.56444126 -1.9453006 -1.6417111 -1.5142987 0.08623448 -2.3325455 0.8836479 2.9199407 0.18382092 -1.2094306 0.6942475 1.3971045 -0.1432133 4.53759 1.0552342 1.8782098 -4.039216 -1.702057 -3.0622857 -2.2833557 -0.06729898 1.8989238 0.3384362	D-valine zwitterion is a D-alpha-amino acid zwitterion that is D-valine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-valine.
72551531	11.790058 28.50534 7.8309994 -13.140127 4.4884906 -28.97487 -11.302256 15.180436 -7.100635 21.608734 31.92141 -19.754013 2.8214777 9.95068 8.5546 -13.349607 10.582761 6.151582 -42.264565 14.907355 -21.092794 -18.402744 -16.222692 -24.205397 -22.84547 12.715418 6.5086923 28.825476 -12.585993 -20.379524 -0.51940835 -8.983164 -4.112999 18.505371 34.38849 16.306356 4.3086944 27.43891 -0.9273803 10.617217 -10.357084 -11.539284 -6.8854675 -8.915714 -25.25639 4.8704457 8.252462 1.4264095 -7.6178613 12.228994 31.5697 6.3071074 21.665062 15.690086 20.864264 -11.887374 1.1224887 0.30975252 -8.811314 -16.700008 6.878452 -22.407743 8.018223 25.590673 1.0369806 0.47024533 10.74176 1.1003749 9.783191 -10.977226 5.814411 4.275162 -22.519938 8.636469 -2.981443 7.7165422 -20.917828 16.875751 11.533129 8.688803 -12.589847 -8.58594 2.565874 19.71221 5.5942 -4.117679 10.87157 7.083546 27.072805 -17.704773 -1.6024756 1.8388951 15.282527 -1.4912379 -11.0013075 -0.15227494 12.480662 -0.21261638 6.6567316 7.973174 14.429966 9.680717 -16.157366 -2.982241 -11.107554 3.0991416 -0.8690869 0.22962873 12.9077635 29.029129 -23.699581 -4.3754244 -24.420559 -8.282118 14.186741 3.419374 -13.30914 9.5722475 21.429668 21.703997 34.893475 -2.9379582 -18.875082 0.8068468 22.941666 -43.463524 38.231045 31.495451 -9.567549 32.246494 23.351341 -9.285972 -21.572062 20.250435 32.57268 -4.384674 11.737975 -1.0791603 36.91263 19.20007 -3.514063 -7.0624027 8.0895195 20.866867 35.25064 -37.484146 -7.1578827 36.203293 -29.511042 0.63910854 12.918059 -1.3422614 -33.25655 3.848407 -7.9396048 6.3820753 15.959777 28.912762 36.3811 -13.797521 -23.392822 9.8385935 -20.224976 -15.720756 20.509071 -9.726957 27.347403 22.224682 -20.667751 5.0057077 5.69997 19.756962 10.306697 -2.8806326 1.9703768 -3.3670883 35.06143 12.015331 -5.9330378 -10.822992 1.4218795 3.3630645 -11.342315 -4.0938673 19.37587 2.152696 -7.6172748 -5.0471573 9.530206 7.457546 15.563264 23.992275 3.0846207 -4.466537 -3.601831 11.85641 9.928216 0.38738498 3.6961598 1.7861574 -7.4501595 -8.158372 13.050761 15.376937 8.464395 -1.9822977 3.4051797 -10.12131 16.95768 9.298339 -1.5314165 6.324801 9.001341 -6.5167446 2.615801 6.0911055 -0.6662965 -1.7136766 18.429958 -6.1578007 -7.05929 3.4753704 -14.589775 10.106753 -34.32794 -4.238488 -14.050219 -3.1684644 -4.35426 4.3878355 5.2360954 14.992856 -5.318086 -13.147073 6.4781785 1.5905671 29.346819 -8.490699 -11.644091 -12.5518465 4.51346 -1.664237 1.2038503 -10.38034 12.809592 5.7766895 -0.988581 -5.141206 -8.036015 14.279457 24.038815 10.693446 4.850749 2.572223 2.5413918 1.1242133 16.306078 -20.717484 -15.493227 -10.057401 5.203284 -12.677695 -7.163739 -8.442699 9.47363 -1.244241 14.128276 -0.7069602 20.023317 -8.65864 -5.627902 4.006851 11.88112 1.4665956 19.39601 19.674932 -0.7947583 -10.285612 10.573717 -2.3316033 -5.4672523 1.3566453 -13.132111 4.603558 21.680624 1.9263532 1.1396457 -13.678564 14.586652 3.4687045 19.741652 2.682801 19.804016 -8.353314 9.081245 -17.564465 -1.1430787 10.592731 5.4228992 8.706582	(3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA.
70678938	-5.7750344 13.837836 6.924822 -0.9367764 0.97206986 -38.692448 4.6990805 -2.174345 23.885763 8.070799 -1.8903272 -9.370925 -20.521395 15.936474 10.864415 -4.2073603 11.5423975 -17.074207 -48.145863 21.974726 -11.878856 -30.058743 -21.061466 -8.441043 -18.227076 5.042378 3.4266229 12.023327 3.978505 -11.502029 5.0361457 -3.1264153 5.240228 17.079622 34.743393 -1.0382774 -10.182426 19.693184 3.2932253 -0.25163293 -22.107344 7.4382815 -4.5416594 1.4317839 -5.251411 -0.84041107 -2.350282 13.058507 -0.98218757 41.53794 13.444928 -6.3143363 19.93203 0.9065169 30.577927 1.5895528 -8.678528 19.512632 -7.7171783 -2.942474 8.056809 -14.132342 1.3182492 11.168436 -11.788048 -0.5771482 8.229408 9.356756 -1.715703 -15.87775 0.7626349 8.52892 -20.642548 9.295517 0.6921792 -13.591995 -33.70332 22.384792 -1.2969475 5.509089 -19.226809 -13.220185 -10.002359 6.027137 10.639544 -4.415271 17.328085 3.7288747 14.6615095 -7.073086 -3.1412838 -0.8666579 -1.3994217 5.624982 -3.7458637 -9.466938 15.849406 6.462174 2.0440772 -7.951037 19.134645 -3.146489 -26.133831 -0.392995 19.801497 9.166081 -2.2182992 2.3564026 2.3809361 8.9088125 -14.90354 12.880449 8.518117 -4.0757422 28.520391 -19.17897 -7.6283984 10.216566 20.324055 14.900449 18.171204 6.945972 -21.54721 -7.408266 12.206997 -38.9075 32.092403 14.737602 -25.798235 15.244942 -0.85196114 7.204757 -24.279312 32.299313 41.731094 9.311422 10.155475 -7.2417765 28.633482 27.36302 -16.571016 -0.47231823 6.855806 7.2484527 41.5421 -12.463441 -15.576458 30.90278 -25.389938 4.054301 17.232428 8.39979 -18.2871 7.911706 -0.84766495 10.6434355 35.929558 18.300982 37.486454 -9.573739 -35.09676 3.2962348 -15.930823 -0.22049683 10.92478 -4.419601 54.61804 15.30596 -21.28592 -1.1446147 16.338165 23.029444 14.504556 -3.525966 -6.5260444 1.4435657 22.68705 23.561102 -5.728796 -3.290492 -22.139835 4.335174 -19.457201 -0.17263919 1.184303 -8.598399 5.5210238 -15.419881 6.6993227 -2.1601243 12.157631 10.668284 5.070563 13.566953 2.800339 13.204054 3.1577353 1.5027732 4.2861495 4.497258 2.899812 -2.2536676 10.977437 26.80547 10.484791 -1.1988176 -5.581449 1.8275586 -0.7656332 15.505457 4.11695 -5.4306817 -15.4784355 -8.124814 -10.873978 16.181532 -2.5896878 1.2745475 7.9751816 -12.22393 -4.7112613 -3.270161 0.095038906 18.13931 -7.7163463 -19.522358 -19.045336 5.434745 9.990519 8.538483 0.665496 5.1186137 6.239826 3.504359 -5.611026 2.2041194 21.158817 -1.7893708 -27.09077 -12.464365 -7.432746 -2.9070807 -2.2378087 -3.9029782 16.80853 5.491545 3.7877893 -13.940759 -4.5955906 -6.1348486 6.891389 6.336863 -13.416901 12.740465 13.382696 16.999468 0.16164593 -28.431225 -12.366933 9.131677 -15.679318 -10.791462 4.2797894 -2.2549505 3.7331095 -7.1717315 13.686863 10.098793 19.488705 -3.049782 2.2349467 -0.48211506 1.8093653 1.3111194 29.379261 26.468628 -3.2076194 -12.912521 13.740129 12.679041 0.4829178 -6.6008363 4.555631 1.6360776 18.500038 -17.1136 -12.412307 -9.113383 24.1768 7.0790315 7.6170535 -11.748372 33.570164 -3.7079408 7.4875436 -28.54163 -4.7633176 -8.349486 15.128388 6.7503734	Alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched pentasaccharide derivative consisting of an alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide backbone onto which are linked two alpha-alpha-L-fucosyl residues, one (1->2) onto the central galactose residue and the other (1->3) onto the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
5281826	-2.9651673 4.091901 -4.9047866 -1.5737971 0.1411306 -8.647987 -4.621676 3.0732872 0.19888079 1.7185616 5.8978753 -8.363083 -0.27171034 13.776262 6.847454 1.034412 7.96055 1.2432629 -15.275098 5.4863625 -5.502561 -9.194593 0.043491885 -6.299079 1.5552472 0.10318069 -0.5989519 10.150106 -3.0261059 -2.7016761 -1.4261154 -1.2168851 5.667259 5.3667183 3.900914 3.766717 -0.5182937 1.2347625 -0.5404659 -2.9952817 -0.97341037 1.5040814 -0.64632595 -7.798861 1.0548416 -2.999073 8.530826 -2.718237 3.1562257 9.574822 6.3733425 -0.4546387 4.550502 4.4283338 -1.6811236 3.0818026 -7.938686 -4.49139 -4.376075 -1.6360539 -2.7897458 -1.7601428 -1.456174 2.9977407 -1.9135857 -0.9396032 2.6152809 5.7923203 -1.5105872 3.9084344 2.9428642 -0.8747013 -2.4116805 -0.17909864 -1.5512526 -7.113213 -8.153404 13.538128 10.372546 8.8429 0.21461228 -6.2722244 1.5887465 1.6179498 0.8717147 -1.6701726 1.3194022 -4.1695504 12.562634 -6.289942 -0.95110816 -7.882676 -1.1589463 0.23402806 -0.14763066 3.582665 1.4298764 0.7285459 -5.6995935 -1.0259732 0.4316657 -9.903166 -10.545985 -2.6967747 10.849046 2.0700147 -1.1571144 -4.435855 1.5259601 -0.12436783 -7.73411 -2.7717621 -2.9630144 -0.9300903 10.48433 -6.4936056 2.2212462 -2.7326705 5.055503 9.700399 4.704161 0.50895834 -8.967387 -4.2954164 10.979369 -9.250185 8.743235 5.8661976 -6.0616865 4.9487176 4.6384807 0.98708004 -10.456179 2.6020439 14.540097 6.639513 -0.45858696 -4.5404644 4.8139997 10.975229 -2.8451853 -3.7780018 -2.3430543 8.234707 12.673098 -4.8132234 -1.9373215 3.4569888 -9.026876 -0.52689326 9.370582 -3.2149892 -18.957619 2.705815 -5.196925 1.0753906 10.308485 1.9094635 -0.42714304 -10.566247 -3.9794781 1.9262128 -4.6268992 -4.2245526 8.969679 -4.443168 15.168662 6.5609655 -3.7603765 -7.6789145 -1.098985 4.6209707 8.067413 -3.3301523 0.7340165 -2.367542 4.370533 2.2647173 -3.7939868 5.7628655 3.8027964 -2.9302967 -10.409083 -4.483525 4.7024393 -4.750607 -5.7471604 4.5419607 1.5270134 0.9718652 7.4180503 1.272322 1.567385 0.39975402 -8.228118 0.2303428 4.4590197 -2.2812812 -2.9306304 -1.6992514 2.195495 -11.396373 3.816009 5.1633554 0.036767602 0.36069047 -0.8960234 -3.4167547 5.3094773 2.255282 -0.24566203 7.5805955 0.53171223 -0.4514592 5.092128 2.3303664 -0.21678 4.5276117 -3.8189306 -5.372222 2.509188 -11.51698 -5.4886928 -2.3404822 -7.606213 -4.0723495 6.973073 -4.599475 2.0880985 -6.3794694 4.788909 8.470109 4.5616007 -1.0132377 -5.545414 -1.0325593 -1.3002404 0.8032696 0.04645591 -4.9361115 0.5787112 -8.416485 -6.962703 0.9220761 2.2594588 -3.0151901 4.0570164 -0.7917775 -1.726501 1.0600748 3.8573384 7.2943044 1.8747973 2.8606896 -4.584047 0.5287264 5.5767374 -9.56717 1.4978912 -6.3309026 -2.2123342 -5.9374285 -8.455998 4.60874 -10.158613 -0.26670495 0.18618397 0.8989451 2.818693 6.5921826 5.2517896 -3.7780066 -1.9592963 11.787494 10.556136 -2.857653 5.445034 4.917225 1.9736654 -2.9347544 -12.399522 -8.382484 -5.38686 8.028031 6.3049054 -8.844744 1.045268 0.062822804 10.535642 2.9763842 -1.0582758 -2.1548913 10.629325 -1.9196811 1.643864 -6.641951 5.3126855 -3.8227322 2.206655 3.7156248	Lilaline is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7 and 4' and a 4-methyl-5-oxopyrrolidin-2-yl group at position 8. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a member of pyrrolidin-2-ones and a 7-hydroxyflavonol.
136084726	4.0692954 16.235962 0.30955 1.2214557 5.121495 -18.210386 -0.20912911 10.002843 11.017555 4.8826013 7.941249 -11.010735 -3.4066927 13.909121 3.369027 -3.6166224 5.1788917 -1.0890071 -24.532948 11.460481 -10.481265 -10.756998 -13.907719 -4.7437634 -11.852494 0.6845349 -3.069301 9.351399 -1.91397 -8.249984 0.6559186 2.3489177 3.7089703 8.332871 16.45338 2.2517886 2.145436 9.118644 1.6418978 -5.9565125 -6.606303 4.9254017 -4.995322 -6.9699335 -10.754692 0.837982 4.6469145 1.1747584 1.9659659 4.443612 13.302283 -4.4005485 5.970311 7.6943293 11.387174 -5.4962926 -2.2420146 -3.570454 -9.750513 -7.3749685 1.7472436 -4.851339 6.8955507 9.618335 -5.271941 0.625865 2.0291154 2.9365149 4.357852 0.9930318 2.0300522 3.6003418 -14.863933 4.3655624 0.18711689 1.3429089 -13.080322 11.377322 3.5842285 4.336175 -3.6517427 -7.6903296 0.43568808 4.4634457 -3.099904 -0.07402629 11.58167 4.304791 9.186471 -8.724756 -3.587065 -2.423362 4.7194242 -0.30739614 -5.872769 0.5094783 10.453187 -2.5138636 5.347697 -0.5870623 6.4523716 3.9221756 -12.353114 -0.36405593 3.2214406 -1.5153999 5.855002 -0.54580283 3.476673 12.518805 -10.331352 -2.2021818 -3.965736 -2.4528155 14.678329 -2.420066 -1.4902043 -0.46227527 11.8404875 6.9022374 12.184495 -0.034455083 -22.199322 -0.50033677 8.691843 -13.55963 20.71035 8.623624 -2.5508685 13.651794 5.847071 3.3509078 -14.833141 12.921895 23.286558 1.6092418 10.939169 1.2720188 16.095722 14.274572 0.7813907 -3.818049 0.92063975 9.05904 18.975103 -7.848881 -4.1857142 19.954762 -15.6077175 3.0020962 12.359905 3.0952847 -22.101469 0.28884393 -3.5647938 5.401162 16.626644 13.525376 13.223559 -8.256723 -7.345563 -0.19560751 -19.660357 -3.092155 5.0371237 -10.105612 24.807009 6.6010356 -8.430544 -3.071101 6.470735 5.6142144 10.987665 -6.550101 -0.3878243 -3.8269274 14.50473 4.0672064 6.598478 3.9943693 -5.156912 -0.1831578 -3.1164954 -3.6225736 9.708589 -3.1841128 1.9455216 -4.320194 1.3873335 -6.556193 11.095702 6.3973637 2.6195168 -2.2089868 -4.47576 6.3557067 1.5447348 -6.111944 -5.375236 -1.086828 -3.9727519 -7.1253695 8.713134 11.5132885 6.5179343 5.3551464 0.053650253 -4.9216695 7.693015 9.940335 3.70592 3.2941222 -2.0337965 6.453457 -1.0417247 8.29841 1.2382668 7.008601 6.9240003 -2.8023713 -5.1889153 -14.129711 -4.655388 3.9920573 -8.219504 -10.025681 -5.233416 -4.192374 4.3530955 -4.3290415 -0.5702707 7.6499867 -0.70340365 -0.23458551 -3.9247298 -0.26948535 12.111517 -2.86478 -2.8611836 -4.499517 2.3521194 -5.2869825 -2.9824028 -2.8350995 7.7241344 -2.3592072 1.3612232 -5.80807 0.5976027 -1.9873738 6.721333 4.3982487 3.978696 1.7780548 2.006734 8.858514 -2.1546247 -15.573475 -4.8490896 -0.89230484 -4.1491942 -3.6192954 -3.8170266 1.0075129 3.0058117 -3.6033745 3.840906 1.2165643 2.4213214 -1.1749386 1.572554 5.670038 6.637481 -6.992535 15.363677 6.842141 1.7252947 -10.847559 1.2988205 2.636585 4.6340594 -8.364411 -5.640228 0.3839654 5.7992363 -10.503758 -0.28296602 -6.704664 4.6427393 -4.319759 3.236517 -5.2010717 10.683259 -5.909987 2.4749727 -8.00527 -5.9638577 3.0392573 1.5532663 5.519858	Ethyl-GTP is an organic triphosphate formed by condensation between the gamma-phospho group of guanosine 5'-triphosphate and ethanol. It derives from a GTP and an ethanol.
25244288	-1.899628 2.2847285 -3.537384 -12.541307 -5.8191676 -5.8709874 -7.2507076 5.0467505 -6.0380435 10.512667 12.149908 -10.595772 9.997273 10.265089 9.301621 -8.837371 8.305878 0.891449 -21.076385 -6.50311 0.9963029 -9.1364155 -3.2248886 -15.227426 -3.7621934 -2.1532886 3.7836342 25.154497 -7.5183444 -8.204095 -1.3891062 -1.6912913 5.49035 4.0740886 11.371947 7.7462745 -0.688184 6.942489 1.3271472 -1.321477 7.7415524 -4.494124 -0.515398 -13.223091 -8.530973 1.9840605 3.2383947 -0.006862819 0.23762755 10.409434 11.244315 -5.431435 12.543003 13.464207 6.0223947 -2.0350919 -7.626496 -5.633135 -2.9541736 -9.842837 4.022783 -9.618132 -0.24940456 14.986075 -5.26369 2.8033276 4.349167 -4.589723 9.456608 2.702252 8.512782 4.609097 -14.0044985 3.4266284 -5.6326447 -0.6562637 -11.312035 8.066905 9.640167 -3.3390813 -7.9358864 -1.3788621 -4.854531 5.4748554 3.6332242 -0.38149202 0.11857355 -5.824137 13.507517 -3.8651373 -2.4651093 2.391945 12.755687 1.2750534 2.0560436 0.3705927 7.68737 1.4567777 2.214956 -2.5111096 4.0484595 -5.3998356 -13.315846 -7.123627 -4.0094004 7.6794467 -1.282343 -5.03773 8.882534 4.238408 -5.8776364 2.414576 -16.083923 -2.6213038 -1.847695 -7.2470546 -4.5940866 4.1262097 7.849897 18.618498 13.363577 2.1693065 11.567203 4.7671814 5.6490126 -22.74353 12.559748 13.558393 -4.6250243 11.803916 9.067834 -2.7388458 -15.8777895 7.0061216 15.844185 -0.28160235 -2.9335537 3.546583 25.783808 15.15226 -12.386086 -0.6361064 -3.4873667 10.88091 11.102203 -33.972076 -4.441446 2.2950666 -20.959671 3.751344 -4.4046383 -2.1961298 -26.56784 10.807834 4.02183 -0.42082143 10.434699 15.277254 20.734547 -11.784794 -21.26617 5.115555 -2.7910085 -13.732201 8.373442 -2.773758 5.361366 16.291868 -9.573313 1.2315316 5.2348943 14.263894 0.9150622 4.640793 -6.2606387 -4.893372 16.505255 13.10027 -10.5922785 -7.266955 3.0605175 -0.21662092 -13.570693 -3.177099 14.205654 2.2200298 -10.027 2.5663462 0.4111201 5.3842406 1.724498 15.684003 6.244978 -4.746784 -0.92347676 2.147929 10.641898 -0.8448181 3.44417 5.453799 1.2084376 -2.2998478 8.045783 7.3250318 -2.8312085 -4.928524 2.921151 -6.221993 5.752355 1.3537753 -9.8992815 8.056619 0.8331784 -13.683846 8.047895 -3.414049 3.5055609 0.44352865 10.418663 -4.45531 1.6807985 9.835187 -11.917729 6.197847 -19.666595 8.085505 -1.8069396 2.4355657 -0.71789867 1.555075 3.7503064 6.547009 -5.659977 -9.459228 3.5469077 2.9709187 2.963391 -6.9483604 -5.487145 -11.939648 -2.0534897 3.5424643 -0.88601863 -5.3159423 -2.5555785 4.906351 1.2270155 -0.53404707 -5.7015123 13.000881 3.5313394 1.5332572 2.471911 2.279713 0.65376925 -6.064105 7.744038 -10.339895 -3.7486415 -6.3051867 -2.9869738 -17.398245 -9.011154 2.672213 -3.100652 9.882528 4.8459287 6.090106 6.007783 -0.8951123 -5.3540983 -5.780453 5.562298 10.875848 3.5832205 7.58317 1.5066755 5.3492265 7.5294175 -1.2378776 -19.223486 11.108722 -12.031889 0.036860585 12.136395 -4.042997 0.7479195 -2.1877682 17.34029 10.915232 11.887229 6.3552246 10.361466 2.808193 0.022601616 -9.744307 4.384253 4.440818 4.8282633 4.516195	All-trans-6-methoxy-2-hexaprenylhydroquinone is a polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-2; an additional methoxy group is also present at C-6. It is a 2-methoxy-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.
3035	-1.9183667 5.955473 -3.1251612 -2.7402418 1.8334746 -6.838807 -9.767962 1.0107653 -5.0831914 0.34647697 6.578112 -3.981711 1.4061422 2.7819574 1.8395773 1.0781877 2.2580278 1.5483475 -9.7467985 4.051558 -4.854739 -1.545558 1.6569047 -6.7804255 0.87736106 -0.46230426 -2.7661226 8.048545 0.05279331 -4.1321464 -3.802625 -3.2403677 6.3806634 4.5305433 -1.3242716 5.952548 4.585357 1.2122144 1.7910202 0.22764555 -4.2177124 -0.26863492 2.90613 -6.0663652 -1.9802787 -3.8933537 6.916923 -7.3826914 -3.7319393 1.2244545 6.385573 1.6140238 5.715546 2.4509203 0.49807072 2.3784142 -5.7432804 -5.9816775 -5.504785 0.86525464 0.32501888 0.8142015 -0.28753322 2.7590685 -1.3439916 3.2391562 0.35783914 1.0919181 -1.2342006 3.1374907 1.5513355 6.388156 -0.15383753 0.19284001 -3.0489345 -1.0261654 -1.2768593 3.1020198 6.9740443 6.690254 3.4853117 -3.9579022 1.0499693 -2.037539 -2.037013 -3.1927102 0.601924 0.735574 6.888534 0.6820395 -0.6964523 -6.932438 0.70489234 3.5090928 0.06276621 2.1517375 -2.2784493 -0.12745589 -8.570162 -0.4017066 0.9812983 -2.2842607 -5.6956973 -4.071817 2.593443 1.6692094 -0.25593933 -2.4541898 0.64637876 4.2854004 -0.88679075 -6.4987664 -3.8752775 -4.0679355 3.6937368 -2.682268 5.0946856 3.123111 -2.0062733 3.0319986 0.760783 -6.547686 -3.2694952 -2.2668855 5.025803 -3.0239904 3.53835 3.9896522 1.2571695 0.97603965 4.4498096 -1.3113042 -8.620021 5.5572715 4.6910486 4.586705 -3.2224412 -3.7385077 1.3207422 1.6706585 1.0117551 0.2992391 1.3065196 0.93331957 6.6104126 -9.333626 -2.532077 3.2851264 -5.219243 0.86577666 6.0632157 -4.453364 -6.1861763 1.0496612 1.7855884 0.046723783 4.976223 -1.5339159 -2.9441946 -4.8953986 0.31108552 -2.0793633 -2.939382 -2.1904356 2.7107036 -4.1187196 12.476754 4.256467 -5.199497 -2.7524257 -2.8062782 -2.2722738 6.3903666 -1.9477277 4.678159 -5.884704 3.8422122 -4.726801 -5.0816674 -0.327912 8.151453 0.5393349 -5.1153426 -2.7983465 4.3391037 2.0623775 -9.914298 2.786315 -2.0708003 -0.7645824 10.097736 -1.5576133 -1.115779 -2.4326224 -5.847293 -2.4012845 5.6443267 -3.4493842 -1.6185721 -1.8099606 0.99515206 -9.661457 2.059038 1.7437177 2.382378 0.86233 0.18192276 -1.7930303 6.240227 1.00397 -4.980113 8.474556 4.6806397 -0.1384992 6.757669 0.7799639 -4.320434 1.0163746 -0.85245466 -0.9030976 5.738965 -8.479145 -7.414158 -2.8913794 -4.5592866 2.7707553 5.2310348 -6.4639583 3.705719 -2.3967922 4.3229356 8.731566 2.764935 -1.6587757 -2.0773063 1.4388067 -1.2341561 0.61066145 -1.9552087 2.1000118 0.21482821 -3.958087 -1.8555751 4.2197437 -5.1327586 -3.9076602 5.849051 1.8260049 -6.717816 1.2516682 1.6410813 5.6881056 3.9779303 -2.7537117 -5.6078286 -1.3971616 3.5154195 0.3918716 1.707375 -6.1061096 -1.7061218 0.07402712 -2.938055 3.0505896 -6.6139593 -3.11688 -1.8583997 1.4538022 0.26445886 2.758646 1.6712263 -3.020105 1.9686679 7.5859065 9.639086 -6.5809727 2.0592554 7.3458443 -3.0750582 1.1814275 -8.64296 -6.5202494 -3.9286618 5.474167 -1.2441847 1.0096328 3.8163283 -2.433529 1.4347965 -2.2461612 1.8474882 5.193624 2.0006382 -4.582221 4.7296286 -0.07710998 3.127866 4.604755 1.8111446 3.3374648	DDE is a chlorophenylethylene that is ethylene substituted by two 4-chlorophenyl groups at position 1 and two chlorine atoms at position 2. It has a role as a persistent organic pollutant and a human xenobiotic metabolite. It is a member of monochlorobenzenes and a chlorophenylethylene.
25188	1.104498 1.2052741 0.69476295 -1.7846576 -2.1394618 -1.0411001 -0.99463177 1.3758806 -1.3241566 2.074979 1.8930784 -0.089987844 1.0421629 0.2512501 -0.41617694 -1.0205531 1.8967996 -0.65922844 -1.2351068 0.9240083 -1.7218629 -1.4053348 -1.4716321 -1.9920119 -1.6609344 -0.44710952 1.2653689 2.1945415 -0.8178171 -1.172265 -1.184448 -1.1915112 -0.4160304 1.2945862 2.13288 0.46790075 0.12817478 1.6718302 0.22213243 1.8326808 -0.73769176 -0.9756186 0.94160926 0.08850853 -0.28850228 0.037478834 -0.22380392 -0.7210152 -1.1171588 0.010344207 2.2393596 -0.2296653 1.2101858 1.7088075 0.6964926 1.0783195 0.003723283 0.63859254 -0.30659303 0.1236538 0.5681172 0.18885688 -1.0435535 1.6912546 0.07780591 0.7891967 0.8525204 -0.46655083 2.183612 -1.2956545 1.6814947 1.1354839 -1.4845893 -0.44013798 -1.1863581 -0.60940963 -2.3452494 0.5731745 0.6969041 1.1586514 -1.3254253 -1.3371166 -0.44498375 0.8270283 0.91447824 -0.23785849 -1.7925091 0.59189427 0.35204136 0.2440839 -0.8566352 1.5360687 0.07130913 1.493919 -1.039794 -0.20989951 0.3724514 -1.1592708 -0.72997725 0.10413726 1.6144444 -1.0521238 -1.0885191 -0.92576265 -1.8183422 0.4375378 -0.5203302 -1.4975828 0.67140216 0.7296049 -0.2314403 -0.6034292 -1.6909486 -0.109836504 -0.21882582 -0.39444715 -0.64467037 -0.54318154 1.1695701 0.897031 1.3078108 -0.9184442 0.30877697 -0.9374813 0.40391162 -1.4810891 0.71220833 0.31892008 -0.3845274 -0.21105328 0.23559886 -1.7074118 -2.343845 0.8014435 1.0012822 0.34709632 0.41784504 -0.60483694 2.7142441 0.5688442 -0.08573872 -0.54926157 0.12290914 1.7244331 1.4730718 -2.1177802 -0.3707938 1.3766903 -0.89485294 0.22771108 -1.1401343 0.30952325 -1.5013899 0.35346496 1.5670879 -0.5971742 -0.09583551 1.6277833 1.7934611 -0.49607253 -1.6366985 1.5047226 0.49916565 -1.3257403 0.10132248 -1.0104876 0.5594238 1.40559 -0.8571512 0.7217542 -0.64499587 0.7783553 -0.42894238 -0.45776927 0.38615888 -0.5562629 1.4425416 0.37278247 1.0370709 -0.44144872 1.6892745 -0.13187006 -0.69478506 0.48521906 1.091007 -1.0626264 -3.0141282 0.059749946 0.29414302 0.68060416 2.6283484 1.7869275 0.41903722 -0.120614745 -1.2136176 0.88846254 2.2867858 -0.029502183 0.86220205 -0.042650975 -1.5770408 -0.11725449 1.1941016 1.5230519 -1.5021267 -1.2674036 0.97322464 -0.4491619 1.0687265 0.7181839 -0.6457358 0.6741899 0.13023809 -0.92691714 1.879327 -1.1346583 -0.7906952 -2.151662 1.1733642 0.8399897 0.67363644 2.250826 -1.3652186 1.5333649 -2.760158 0.816391 0.042712674 0.39561063 -1.1330786 0.09876576 -0.42120317 0.254377 0.38612092 -1.4711729 0.9247487 -0.27790242 1.2767358 -1.3617245 -0.5536989 -0.86654836 1.1624935 0.18859531 0.082579255 -1.5547384 0.20393097 -0.14613119 0.024802728 0.70001924 -0.76817024 0.49065328 1.1202352 0.8443639 -0.45457152 -0.012122557 0.57399976 0.07926802 1.9466238 -1.4042035 0.0662065 -1.2923187 0.25046656 -0.7111279 -0.5677717 -1.7363101 -1.4693897 0.88353264 0.96158946 0.3248965 1.170189 -0.42588228 -1.4013468 0.33157265 1.8177968 1.917901 -0.26717559 -0.35241956 1.1982127 1.3217312 -0.34508133 -1.0377157 -2.7070851 0.18498997 -1.7051218 -0.3996013 -0.08509176 -0.44908366 -0.3435939 -1.1251796 0.61596096 0.36886615 2.252359 0.53627557 1.3267217 0.52799654 -0.16148923 -0.64081043 -0.03273753 0.34107944 0.8682941 1.2748663	Acrylate is a monocarboxylic acid anion. It has a role as a human metabolite. It is a conjugate base of an acrylic acid.
11333582	1.7322061 2.7969837 -0.01401668 -4.644896 -1.0243536 -3.5731406 -2.2502546 3.129418 -4.7406096 3.3128939 5.0102286 -6.495891 1.7440308 0.7677932 -0.41712224 -3.025455 0.8482326 2.7970574 -6.7991533 0.2368118 -3.3032444 -2.2489676 -0.99678683 -7.3247147 -3.3065462 3.2226822 1.6542248 8.073898 -3.6149733 -3.6154199 0.6547296 -2.813595 -2.0238874 3.9446154 7.7125273 5.0974693 -2.2499003 5.913423 -1.7631099 3.758874 0.5449442 -5.837168 -0.8409551 -1.5190258 -6.154115 1.0114914 -0.39162946 1.133602 -0.43883973 3.0984209 4.6769 2.5559976 3.5121262 3.153097 1.2516705 -3.9013233 -0.56255513 -0.75827146 0.8268503 -2.7868059 -0.9872701 -6.054552 0.28384978 8.013576 2.3180056 1.4261581 1.2945267 0.90487975 2.5840936 -4.4794703 1.2516091 -0.03617687 -4.0435796 2.1980207 -1.7456018 0.20952429 -2.2929046 4.940892 2.1239445 3.2046468 -3.9860835 0.3953964 0.101403415 5.8337097 1.2392209 -1.2602898 0.1992237 -0.044399083 8.088295 -4.1424894 0.79562426 3.3875415 4.1185093 -1.2248329 -0.7318975 0.3859947 -0.5528815 0.7004801 1.2467 4.2350283 2.977618 1.6134031 -3.1336567 -0.49119604 -4.63893 3.5665343 -0.6098261 1.0802398 2.7723289 4.5962176 -3.7433558 1.6579891 -6.8797393 -1.9891413 -0.5945568 -0.6900949 -1.8215027 4.0259867 3.4401908 7.186941 7.3243833 2.3153262 -0.6272118 0.8999106 2.5693138 -10.767666 5.621305 7.2706966 -0.8184524 3.2439094 8.004415 -5.0671577 -3.1952896 2.1412027 2.991516 -3.035524 2.1055455 1.2758073 8.505914 0.7092865 -3.9531212 0.53459424 0.47413868 3.387509 5.676324 -10.143931 -3.720364 5.958707 -5.2023115 -1.4313053 -0.07982981 -1.6241398 -5.5514193 2.6271076 -0.9863048 -0.2193098 0.72607285 5.2699094 8.544238 -0.60794866 -5.6475945 3.7196822 -1.5438583 -4.8395286 4.685706 1.1470699 2.2506974 6.626907 -2.3897152 2.667613 0.66100305 6.870037 -1.4196348 1.4150382 -2.328181 -0.82193863 7.069896 2.7907245 -7.6566405 -7.8023267 1.7739475 0.92230284 -2.9854507 0.26240128 3.95437 2.6717117 -2.563386 0.81450105 2.4274325 5.794192 2.007812 8.031435 -0.6325748 -1.876438 1.1673522 1.5049734 2.1351376 3.5112176 4.0666084 2.003397 -2.293879 0.69653714 1.7600597 1.7422637 0.88547635 -4.096545 1.3143263 -0.944781 1.8180932 -0.71216416 -2.1114006 -0.08280726 2.942781 -5.7177405 0.5273937 -2.5965059 -1.8244338 -1.7341061 4.396687 -2.3388999 -2.2631145 4.241132 -3.5814734 1.779453 -10.134367 2.4383852 -3.3114965 -0.1808923 -4.105485 5.246876 0.96384466 1.9219062 -2.4374218 -2.6494503 1.8947874 -1.1529387 4.8037205 -1.7312778 -2.7512355 -1.8920581 -3.3657858 -1.1071318 2.199861 -1.8938522 1.1598337 3.8571267 -0.34401602 -0.4606565 -3.187868 5.245015 3.7696865 -0.22541249 0.13046752 1.9219985 0.78173304 -2.8865464 4.37548 -3.104238 -4.2080674 -1.7769945 1.3392383 -3.4040143 -1.7308601 -2.0728083 1.9818434 1.8489504 2.995842 -2.7383025 4.729253 -1.2071618 -3.0028057 -3.966115 -0.47170708 1.7593793 0.06373726 6.433578 -0.26337713 0.66194946 4.3107724 -3.5953958 -6.3059263 1.7980897 -3.6299145 0.09515013 5.494182 3.2130375 0.061187178 -0.32243413 4.440145 5.0287566 4.4726305 2.1983905 2.9347863 -1.0513779 0.5915789 -3.154032 1.7827609 0.45384312 1.7062787 2.6009576	Trans-13-methyltetradec-2-enal is an enal consisting of tetradec-2-enal substituted at position 13 by a methyl group. It is an enal, a monounsaturated fatty aldehyde and a 13-methyltetradecenal.
25244294	5.2853703 12.516515 6.5598173 -7.3227205 -6.96491 -27.148033 -7.777864 -0.084482655 3.644328 12.986395 13.332094 -9.475494 1.966664 8.945122 8.8338375 -9.570621 13.16032 -6.9516172 -32.985203 12.374369 -2.6860478 -18.013844 -12.471433 -12.5836315 -17.979282 0.12688129 12.711689 21.612904 -2.758975 -12.99362 -1.9599435 -1.4788129 -0.32139772 11.792214 29.055908 4.6219006 0.3126633 8.514391 8.230918 2.2252843 -4.6749716 3.985612 -0.74476814 -1.2207019 -3.997783 3.7566156 -2.884875 4.942312 -1.2803903 15.36961 14.845651 -0.86017096 7.6496997 4.0052357 13.324999 0.28568107 -8.91746 8.795059 0.020776153 -6.3683395 7.5566983 -7.6607246 -1.3536915 12.012846 -8.970554 5.3638296 6.514393 2.9229596 6.706972 -13.411473 10.466655 6.725013 -20.318832 3.411363 -4.703003 -6.3180223 -26.363058 16.795824 1.8408644 8.367891 -11.542299 -5.7948923 -5.1166954 13.623779 5.1747665 -4.602099 1.2278384 -2.997403 12.064799 -3.9996002 0.2694406 0.8006172 5.7537775 6.8200326 -2.9762762 -5.1944227 10.025157 1.5295007 -3.898663 -4.358485 14.174345 -3.5744412 -16.800549 -2.898775 4.0124187 9.585111 -2.8621929 0.061524823 4.573274 6.2522717 -5.6923203 6.4649973 -6.702152 -10.086469 11.544161 -11.903283 -9.151881 13.784575 13.754695 16.125233 15.161735 -1.2910653 1.5087196 -2.674089 8.364658 -27.656897 21.382977 11.7698765 -12.84364 13.543482 2.2990074 1.5314012 -19.282406 18.999025 24.766293 0.27001527 3.3139498 -4.0687184 26.802635 19.72581 -8.050263 0.73047227 5.072744 8.021945 25.805218 -25.452446 -13.121763 17.611252 -15.402664 -1.4220151 1.5146267 2.6358638 -16.91021 8.911754 7.7514753 0.26551685 11.502516 15.993964 27.859274 -8.124818 -25.358885 9.8265705 -2.3905516 -7.2727532 8.312558 -0.95666367 27.608986 18.304874 -15.565755 0.258807 5.554851 23.224443 4.837262 5.3408213 -7.921649 2.7768662 19.456959 16.501846 -3.0969567 -3.1903827 -5.6450367 0.41756272 -18.641897 -1.9097314 1.425626 -3.4248557 -7.896427 -6.297632 0.2182115 -0.5626694 11.0954485 13.251897 7.6437364 1.4989401 7.8153934 13.625895 15.08404 -2.7766092 8.310431 7.280268 4.0217705 2.3134198 5.087812 13.946145 0.92462265 -4.936169 2.8153448 -4.4574575 7.733285 4.9011 1.3716885 1.537466 -1.1933584 -8.2289295 1.366087 4.7132387 0.20937702 -4.1953793 9.052638 -3.2927928 -0.85053504 7.9320064 -7.3047686 10.284188 -9.3073435 -0.9489006 -11.966191 4.759243 5.8980126 10.643029 3.0741165 6.4838934 2.7490435 -2.0788145 -0.9108477 -1.9782468 7.567437 -8.301041 -18.697784 -14.842096 -7.9159656 0.7591282 -1.5368283 -6.6957235 4.636719 8.376355 -4.427031 -4.114024 -7.4120636 3.1852694 5.9198937 6.4877214 -5.918403 5.0195518 7.032949 4.4873004 3.318666 -10.974308 -8.579762 0.055854112 -5.8580804 -11.135075 -2.260436 -4.046175 -2.1023397 3.701233 15.020424 6.9429736 12.528768 -4.3337708 -3.9696403 -4.224453 3.0341651 6.153382 7.257229 16.591015 -2.3982747 1.4327141 8.586901 4.1363983 -11.544095 10.457295 -3.0834002 -0.965771 8.741461 -4.2867036 -4.9577584 -3.1344585 14.456452 10.588523 10.187331 -0.2660432 14.728279 0.38739723 0.19266874 -14.603838 -1.5653529 0.537265 11.78563 7.078739	Bis(beta-D-glucosyl) crocetin is a diester resulting from the formal condensation of each of the carboxylic acid groups of crocetin with an anomeric hydroxy group of beta-D-glucopyranose. It is a diester and a beta-D-glucoside. It derives from a crocetin and a beta-D-glucose.
119405	-2.5842144 1.3351446 -1.7407281 -1.0506859 -0.05430104 -5.4083896 -1.6613266 1.8374152 0.48738575 -0.11191099 2.58675 -4.746147 1.5229819 6.011065 4.543282 0.2894838 3.3507116 0.39702278 -6.6183414 4.1620502 -3.0592387 -4.059155 1.504702 -4.4144983 0.80032337 -0.9787937 -0.11160631 4.352018 -2.5791173 -1.9565185 -1.2524757 -1.2567776 3.3122578 4.21059 0.61267555 3.8198197 0.3944461 2.0051255 0.7759003 0.27397656 -0.78155357 1.7621975 -0.47366303 -4.251044 1.0721626 -0.19973862 5.1570277 -1.386523 1.1567597 4.5442424 3.5552917 -0.6010512 1.1591129 2.8754096 -0.7286472 0.29818666 -4.3962812 -2.152319 -1.6750879 -0.5975964 -2.2714407 -1.4617034 -0.5580847 1.3471495 -2.2443795 -0.37679374 0.06693321 2.281647 -0.809896 2.0120392 3.5273 0.730309 -1.276549 -1.1348553 -2.5596356 -2.9247575 -4.3551717 4.9081645 5.086493 5.1882477 1.473366 -3.0257406 0.03705679 0.341009 0.26315874 -0.9804913 -1.0180169 -0.32237235 4.285517 -2.0313458 -1.456719 -2.558403 -0.5659914 1.2873385 1.385935 1.4688015 0.65048015 -0.61643845 -4.4420724 0.33615455 -0.42511612 -4.4218507 -4.955295 -1.3807244 2.9720664 -0.39847934 -0.29951417 -2.5202992 0.15367255 -0.47747934 -1.6297843 -1.6990285 -1.6837748 -0.42914748 4.893842 -2.9756823 1.8384529 -0.79933465 1.4645318 5.2631803 2.543864 -0.21650921 -4.874072 -2.5770464 4.914621 -3.222321 3.9206817 3.4204643 -2.0602329 1.4254413 1.97934 0.6844072 -6.49185 -0.4754988 7.1137776 3.7681339 -1.329128 -3.020074 4.611312 5.975904 -2.9178243 -1.956912 -1.0795398 3.1650002 6.617914 -4.31997 -1.5728579 0.5847185 -3.8237436 1.8643996 4.3465967 -0.96511304 -10.09096 1.095103 -1.0668178 1.2880857 5.2197456 0.34195518 -0.13526738 -5.0584927 -1.8058946 0.08936161 -1.3315396 -2.1888306 4.370069 -4.0713882 6.3544497 2.2680683 -1.6872156 -2.5263636 -1.0866529 -0.1723288 4.210389 -1.7727277 1.9356296 -0.584036 2.88377 1.6301699 -1.4143523 2.1476562 3.8954656 -2.599766 -5.0617943 -1.0867407 3.5508018 -2.5227103 -4.4673576 2.063262 -0.3725773 0.9477343 5.3329716 -0.06939943 0.89644635 0.08888361 -5.146756 0.2739362 3.9010618 -2.0767956 -1.420263 -2.4174426 0.4948052 -4.9439316 2.4717274 2.3776584 -2.0949872 0.45856312 0.92966974 -1.4982688 3.7383065 2.5574713 -0.7261134 4.776826 -0.20191002 -0.42900524 5.053085 -0.26335442 -1.4188048 1.8897302 -0.042195678 -1.9672794 0.883306 -3.8527017 -4.6684265 -0.85147333 -5.032075 -1.0197905 2.5190008 -1.0119805 0.9654481 -3.743304 2.177186 5.419717 0.6356283 -1.7335044 -2.3958366 -0.009332776 -0.3731094 1.0053502 0.5690944 -1.2870653 1.7400029 -3.8060083 -3.164319 0.12430272 0.7568945 -2.4799058 2.0664308 0.48313093 -1.3795086 1.6572826 3.0379634 3.5190918 1.2824515 0.82618403 -2.8251388 0.13484925 1.9978344 -4.5694757 1.5457697 -2.9999323 0.018880472 -3.6661606 -4.197694 2.1005569 -6.161395 0.7313316 0.55968404 0.3226202 1.1009145 1.6556132 1.8977854 -0.71359193 0.6080348 7.557158 4.984843 -1.7531824 2.7286413 2.8792057 0.65138906 -1.4342492 -4.9872646 -3.2300837 -1.8452053 3.031873 3.7224545 -4.112545 1.4923328 -0.42245638 4.1550403 -0.102201715 1.3744797 -0.3929773 4.432532 -1.6551033 0.74418575 -2.7407482 1.3139528 -1.9073248 2.9716365 2.134987	5,6-dihydroxyindole-2-carboxylic acid is a dihydroxyindole that is indole-2-carboxylic acid substituted by hydroxy groups at positions 5 and 6. It has a role as a mouse metabolite. It is a conjugate acid of a 5,6-dihydroxyindole-2-carboxylate. It is a tautomer of a dopachrome.
24771781	-2.291034 4.8208838 -4.702969 2.4259546 -2.2502685 -1.1080959 -0.89882404 -0.15672064 1.5205075 -1.0182716 -1.11633 -2.9491117 0.99707955 3.429916 -0.96351224 0.119248174 0.7117656 3.2387903 -4.211623 0.89397603 -1.7411451 -1.5688939 0.081852034 -1.1823319 -2.541742 0.39952648 -0.8773985 0.59456325 -1.236547 -2.1823225 -1.8905232 -1.4434401 3.299146 5.1257696 2.4818394 2.53271 -1.416004 -1.1052327 -1.0746515 -0.39068383 2.0640755 0.38856074 -1.4581528 -2.3882895 -2.6505306 -1.4338622 0.42084208 2.5611115 -0.35919032 -0.14367278 2.2526855 -1.4398035 1.1551976 2.8701591 -0.8858958 -1.0944202 0.054818198 -2.9193997 -1.2446588 -0.01899578 -0.57240343 1.7212723 -0.6491815 1.4660426 -2.5113437 -0.41032934 1.8265235 5.7446485 -0.6181278 -1.0384502 0.1468148 2.3085012 -1.8589146 -3.5305765 1.4190477 -3.3306968 -2.8220608 3.7276735 4.4664536 5.625318 2.2748785 -4.048738 2.4490404 4.807957 -0.81603587 0.63379675 1.6346953 0.37282723 2.382097 -3.4554296 -1.5422711 -0.59060585 0.49215943 0.5755814 -3.0851035 3.781653 1.2873001 -0.95088196 -1.4937978 -1.4640785 -1.6563255 -2.4806616 -4.187391 -1.1787076 5.7259345 -1.2028286 2.7882235 -1.648636 -1.7793695 4.155585 -1.2767138 -3.0177264 -3.2560089 -1.27697 3.6998334 0.29530355 1.9810904 -2.2427163 2.2376034 2.9328187 1.8077781 -2.2039146 -7.6238346 -3.2040253 4.583732 -3.839409 6.9392333 0.24700932 2.1121244 4.4803834 3.240718 -3.4259703 -3.053832 1.283522 7.2705736 0.75075924 3.517529 -0.45884705 2.4239378 5.3395123 0.34913474 -2.4858675 -0.44880074 3.7295394 4.70443 1.5684775 -2.4109251 4.2363725 -1.420822 -0.9304288 2.1104681 1.38543 -9.957922 -0.96489364 -0.47176155 -2.8071275 6.229524 0.81877947 0.41486382 -4.4302745 0.26523146 1.9905877 -6.655268 0.9506734 2.2335753 -3.3888967 4.983416 2.6273491 -3.0164046 -3.5958188 -2.2963412 0.3681802 3.7978764 -2.9875796 1.0902852 -1.8321135 1.59651 2.790446 1.8106891 4.773397 -0.7904415 -1.9225155 -1.8006122 -3.4036655 2.4139717 -4.3625703 -1.8361832 4.5949106 3.4151917 -1.8708279 5.092719 3.7548738 1.0728428 -1.3965113 -2.4121134 1.7289815 3.321598 -1.2322098 -0.70865756 -0.7849357 -1.1315398 -4.660161 1.9672852 4.216223 0.64007187 2.4639206 1.2289183 -4.395204 1.8711321 0.9294805 2.4460526 4.461141 4.0105543 0.6890938 5.0149736 0.25481775 0.63823366 1.0232812 -1.9513375 0.21494582 2.8385613 -7.822608 -1.3974968 -1.2110232 -6.012017 -3.393736 2.4426913 -4.290134 -0.17265405 -3.5168812 -0.20256817 3.3209717 2.3599415 -1.155826 0.053834185 -0.7087629 2.4020739 0.21084096 2.5530303 -0.9708085 1.6852096 -4.9551744 -3.3674507 0.7703784 -0.940162 -3.7108085 2.3971527 0.9500723 0.31832725 -0.035579517 6.0834017 1.7078458 -1.9976232 1.2466286 -1.5188152 2.4366772 2.797653 -3.4219463 -0.10412414 -2.5252318 -0.24858227 -3.0933135 -5.343664 1.7925811 -4.0240517 -0.59871095 0.38712305 0.5370453 1.4857562 1.3822689 1.0930599 -0.17457172 -0.84473085 3.4694364 1.7871878 -1.5045525 3.1574473 1.6897666 -0.37263298 -3.8941805 -3.9402864 -2.973928 -1.7849956 2.7183936 4.5042224 -2.9807959 -2.5586681 2.219935 3.3596041 -1.0049897 -0.74015445 -1.9748363 4.9993663 -1.7307497 1.850583 -1.6670213 3.7243109 -1.6728473 -0.40073943 1.038032	5,7-dihydro-1H-purine-2,6,8(9H)-trione is a uric acid. It is a tautomer of a 9H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one and a 7,9-dihydro-1H-purine-2,6,8(3H)-trione.
6131	0.77041984 9.320858 -1.0004581 0.6834805 2.4045587 -13.365432 -2.241446 4.72967 5.429182 4.406445 4.1117964 -7.5839252 -3.9585361 8.507323 1.152387 -2.1813366 3.0744417 -1.2780849 -15.764889 7.1226907 -4.8240786 -6.940252 -8.146449 -2.490026 -6.13481 1.4090838 -1.7082069 4.7042284 -0.5727066 -5.647776 0.09513299 1.1097991 2.6125484 4.8289843 9.20382 0.90563107 0.67996204 4.255511 1.2059704 -3.2697484 -4.8359494 4.2251415 -1.3524399 -1.4015123 -6.6428013 -0.18244079 2.6103528 1.205878 -0.70192844 5.505452 6.8839064 -1.0370636 3.742813 2.8803988 6.2830415 -1.381713 -2.5667794 -1.3666562 -4.4383183 -3.4104967 2.766192 -4.026579 3.5442448 4.529235 -4.116085 0.25809434 1.0521382 2.9517698 1.2546424 -0.84292626 1.275531 3.0039096 -7.373207 3.2004957 -0.38036934 -0.022632688 -7.756499 7.421503 1.1192712 2.7707162 -2.0242052 -6.068616 -0.5618644 1.807738 -1.0661604 -0.61105967 7.015863 3.0562286 5.424911 -4.6490517 -2.0348678 -3.5573194 2.030345 0.5803083 -2.581098 -0.7161149 5.8460464 -0.77291244 0.3723829 -1.2692981 2.5547917 1.4346443 -8.824813 -0.81991947 3.7803884 -0.6139326 3.4530988 -0.13048269 2.1180737 6.04757 -5.5151677 -1.4875982 -1.6049361 -1.9773043 9.801373 -3.3015382 -0.35660398 0.07917591 6.794528 4.9748178 6.923093 -1.2939104 -11.918447 -1.1118996 5.055478 -7.2686534 11.569851 6.652887 -3.4312744 7.827884 2.5662081 3.1203837 -7.9280844 7.717751 14.71033 1.2402053 5.6871724 0.1440407 8.354405 7.9876103 0.28391612 -1.19858 2.1819239 3.8009305 13.759004 -3.5317817 -3.988967 11.703529 -8.628654 2.3842936 9.217874 -0.19689237 -11.469833 -0.18203804 -2.1647174 4.952785 10.5634775 6.8956337 9.049272 -5.9377813 -5.7987394 -1.4839525 -9.882664 -2.7741277 2.5917263 -5.4073 18.00802 3.8711066 -4.9416695 -1.7056366 4.3489847 2.0336936 7.624053 -3.3991663 0.71004677 -1.2117891 8.2975235 2.2979376 2.4460123 3.15948 -2.8507168 -0.34969065 -4.0790973 -2.5858092 5.297867 -1.8136141 1.318174 -4.1162825 1.3079283 -3.787288 7.782419 1.188673 2.0342298 0.15693891 -2.5048633 5.5074716 1.2353598 -2.1344573 -2.7352238 -0.92856586 -2.026444 -5.0111876 4.387298 6.2365103 4.390881 2.3347733 0.65050876 -3.286521 4.4933114 5.0991936 2.204322 2.1982372 -1.9176643 3.2699456 -0.89146394 5.373624 -0.0589775 4.651256 3.2175472 -3.8524961 -2.2313282 -9.925724 -2.5594873 2.9339452 -4.642962 -5.956452 -4.4009094 -2.2840652 1.9840252 -2.7542481 1.7358553 4.472142 0.30428463 2.542097 -3.866826 -0.28921092 6.911321 -0.56447655 -2.7834551 -3.5580137 0.83059263 -4.2241883 -4.013295 -0.40257847 3.961649 -0.9458771 0.77066773 -4.0480757 -0.2908639 -1.332185 4.4807835 3.9575398 0.59584177 2.1582196 1.9089549 6.926951 -0.7910432 -9.634669 -3.9892187 -0.33284357 -3.3070865 -1.7889364 -1.3688618 2.3458018 1.2584202 -3.109577 3.1806989 1.0789272 1.2897178 0.15260422 0.55012405 3.2716281 3.6287608 -2.4636345 10.324545 6.4673557 2.2219615 -6.279938 0.70675343 2.3700693 2.800568 -5.767737 -2.2526555 0.37271637 3.8320978 -6.775074 -0.63870746 -4.590926 3.7132015 -0.6255206 1.3112643 -4.2953568 9.323113 -2.9280148 1.6204321 -6.3950515 -2.4043853 0.4741287 2.0486262 3.6110306	Cytidine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and a cytidine 5'-phosphate. It is a conjugate acid of a cytidine 5'-monophosphate(2-).
31283	2.792435 3.1948714 1.3462735 -4.9505377 1.0501714 -2.6192377 -2.7486615 3.9720788 -4.3267875 2.847736 4.7798634 -6.000101 1.7847468 -2.4704833 -1.9759302 -3.5110722 -0.25568023 3.853139 -6.332206 -0.5789691 -3.321003 -1.8508538 0.9848472 -8.526655 -1.8573425 4.0698915 -0.16194516 5.5228634 -4.6714215 -4.298008 0.8245077 -3.823034 -1.3043284 4.3694777 4.621504 3.6039178 -3.5421934 9.882029 -0.70393157 5.424543 -1.9711931 -5.047103 -0.303591 -2.449418 -6.824615 -0.755049 -1.95862 2.415814 -0.2304077 4.77115 5.292304 2.4524717 3.4978359 4.5337825 3.0960855 -4.9848647 1.5533228 -2.28518 -0.16695501 -1.5439095 -1.7436168 -7.917323 0.36580044 9.5973625 4.6410227 0.9474282 -0.61466926 -1.3309848 3.0980542 -0.4731844 -0.82626027 -1.9444515 -3.7450674 4.372939 -1.4015857 0.13220067 -1.1015224 4.581976 0.61546934 0.9117336 -4.8329687 -1.1245841 -0.018368438 5.257843 1.5861981 0.08670579 2.3828616 2.4700055 9.100815 -4.634629 2.0091014 5.430195 3.691851 -0.061727684 0.9772873 -0.4853954 2.2272413 -0.23844132 5.0340495 4.9410114 3.2386189 2.6667426 -3.2316394 -0.1705504 -7.4312234 4.02894 2.094016 -0.08010529 1.5286404 7.181762 -2.9083848 3.6964693 -6.0748525 -1.2217048 0.35747588 0.16757476 -0.6608718 3.0529776 4.280946 5.849784 7.958309 2.1254652 -4.5524035 -1.0513035 2.7896194 -10.215066 5.0218844 7.0028696 2.63275 5.0713525 8.639715 -4.809462 -3.4014268 4.197037 5.0920963 -0.6557962 3.4309936 3.2498856 9.400545 0.5496103 -5.054274 1.3049736 -1.2080854 2.7919784 7.874677 -11.113972 -3.8284552 7.3799286 -5.480836 2.1389525 1.9191184 0.4272805 -5.003818 2.153507 -3.9454973 2.611668 4.557776 7.8156633 11.036488 -0.9593111 -8.249838 1.3930889 -4.8336344 -5.316987 5.2979608 0.5322355 5.1155353 7.5275893 -4.6549263 5.3981686 4.0034466 7.029711 -1.4349934 1.8596559 -2.0147464 -0.73951983 10.098915 4.400859 -8.940607 -9.273934 1.4326882 1.2056767 -3.6404452 1.3868784 5.291303 2.9930656 -2.0306458 1.0534548 3.0298162 6.14483 1.1743777 9.269994 -1.7257707 -0.24390157 0.009194046 0.07453364 1.2590963 5.060838 3.4917178 1.7050071 -5.349307 -1.128541 1.9837791 3.2671652 0.4599614 -5.0485954 0.8471259 0.9368524 -0.058492053 1.8100941 -3.85849 -0.89818895 4.568073 -6.8054495 0.87052923 -0.13773113 -5.4165344 -2.1077256 6.469581 -1.7228807 -2.619999 4.4916005 -4.677865 3.7780936 -13.5040455 2.267721 -3.4221385 0.5842199 -4.73403 4.268635 0.93951386 1.4697669 -3.832361 -4.6220136 0.5506804 1.9271821 8.720137 0.004704859 -2.8635476 0.627524 -0.589234 -1.5663002 3.2242947 -1.202433 1.5782607 1.5862155 3.1070824 -1.6020902 -2.9426324 4.924533 4.1963654 -0.9303785 -1.2167383 -0.1624599 1.2436024 -2.2754922 3.9275925 -4.824331 -4.547868 -3.528209 1.459059 -3.6714528 -1.5672019 -3.9699354 4.4741063 -0.14515166 -0.32442838 -4.872492 5.4288664 -1.7216709 -3.3658538 -3.5083673 2.3474584 2.2521164 0.6396646 7.0297236 -3.228857 -3.1415265 5.7458243 -2.9541209 -4.1984925 -1.0257913 -2.5715265 -1.1019424 6.093304 3.547152 2.3776128 -2.07989 4.279823 4.0802484 6.7522717 2.5574298 4.9402037 -0.047606938 3.2012691 -5.653209 3.9308329 -0.38687593 2.415146 4.4515376	Ethyl myristate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of myristic acid with the hydroxy group of ethanol.
21123134	0.8965757 8.7900505 2.7942996 -3.3202243 -2.3544457 -9.119184 -3.3743203 3.5508218 0.06781182 2.078998 5.9963455 -5.86134 -3.2630131 3.0570502 -0.031678505 -1.1380316 -1.135799 -1.2854972 -10.415819 3.9862168 -7.679199 -6.431916 -3.8965425 -4.387745 -4.5688696 3.3162675 1.0390874 3.2119462 -2.6527786 -6.881129 0.311749 -3.9031174 -2.0058126 4.0530853 6.3674946 4.0870986 -1.1198499 5.3074327 -3.8325865 1.4080851 -5.065338 -1.0186797 -2.1595101 -3.3596501 -3.7806735 2.7596424 1.6358056 2.6870432 -2.6077309 3.9019039 6.9860787 0.30656755 3.7503297 2.3299353 4.986344 -0.7931376 2.5613863 2.192973 -4.0699086 -3.3585086 1.3306501 -6.0305667 5.0501056 5.272794 -0.0743722 -0.08826302 4.126862 -0.48510152 -0.79440105 0.042152468 1.1184055 5.068643 -4.54296 0.8570937 -3.2856748 0.37984174 -4.9804087 2.1631944 1.3347423 2.3382401 -2.7788773 -4.539083 -0.15596068 0.4506517 1.481421 -3.9136996 6.2751975 4.6763453 7.147429 0.35634935 -1.1884056 -3.4752924 0.57058537 -0.5651719 0.518841 5.0104613 3.1189437 1.161588 -0.55528164 1.054475 5.2863336 1.8194374 -4.3693576 -4.2306757 -1.1382416 -4.411977 -2.9008918 3.905577 1.6049068 1.6651123 -3.4214866 -4.4915576 -3.3682008 -0.7390587 5.672311 -0.580575 -3.954708 0.27946678 3.8504114 3.1864092 4.889141 2.3905241 -9.619487 0.74380183 2.0661187 -3.8166344 5.646507 8.186397 -2.19967 3.0151742 3.0324767 3.077531 -4.774996 3.3298645 7.236367 -1.2913866 1.2069058 -0.95486057 9.438499 0.64014775 -2.2888162 -1.2549771 -0.3662076 4.030816 8.066786 -7.3123617 0.50895005 5.8706355 -2.5287006 1.4840564 2.6563127 1.1406816 -8.691244 0.1792266 1.8215188 2.465735 5.0015755 6.253177 6.6711016 -1.8865997 -4.0999174 1.0047474 -3.4638598 -3.41239 2.7519524 -0.6786607 7.808916 -1.0205855 -3.3220215 3.732366 2.1364918 6.9760575 2.7742662 -3.6922948 -3.5859735 0.2532798 9.032025 6.889722 0.3665075 -6.159043 -3.3219213 -0.39092845 -5.592212 1.3262573 1.7580768 -0.7297214 2.14089 -0.36174077 4.2688427 2.7283363 2.2621248 6.305363 0.747911 -0.93488127 -0.13945659 1.9345781 2.5265698 1.317928 -2.5976095 -1.7690527 -2.7288342 1.1925699 4.4308047 3.522354 4.698 0.70069665 -1.9647636 0.5415318 3.2986598 2.215923 3.8225877 -1.845388 -1.1596801 1.4559486 -2.957403 2.4244206 -1.4204113 2.170333 6.7734427 -1.8666091 -2.387225 -0.7288296 0.15585433 3.7773232 -5.1278353 -2.8865216 -2.1472456 1.9565877 -3.6401834 2.9347422 0.0029815733 3.5424964 -1.1486715 0.5638648 3.1704996 -4.8253407 3.949577 -0.8887143 -3.817909 -2.83797 0.8751897 -0.59098977 1.6295322 -3.4479656 8.692198 1.9881034 -3.0016456 -0.57373405 0.44018576 2.4237163 3.9796126 1.6979924 1.1057184 3.3447418 0.7810358 -1.2408286 1.2996049 -4.0692034 -1.8964616 2.1528735 2.741978 -1.8783718 1.003941 -1.3524511 2.0876799 0.2894613 1.6363798 -0.26106033 4.585872 -4.210236 2.4807656 0.75938064 -2.1870065 -2.946643 8.206969 7.5868587 -0.57364315 -6.6175194 1.4808362 2.1233153 1.7908021 -0.9982642 -1.3834739 0.96133024 8.034537 -2.4210188 -1.615089 -0.059271477 4.7165794 1.8780411 4.078101 -0.41755646 6.528471 -7.0875587 0.017912593 -5.3149195 -4.9447074 2.0841646 3.6772983 3.7824445	D-glucitol 6-phosphate(2-) is dianion of D-glucitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-glucitol 6-phosphate.
92136202	-9.270208 22.838383 11.064358 -4.6292586 -2.3115506 -59.079746 6.5096474 -0.9970981 32.98853 13.4708805 2.127992 -14.6936245 -25.786055 13.7434025 13.072567 -6.2914877 16.126886 -25.407286 -69.22167 34.454247 -17.89389 -49.71422 -34.801273 -16.727215 -24.547441 7.65895 11.939837 20.4218 4.047351 -21.611244 8.483947 -10.323921 7.463553 27.959358 47.679996 4.1441708 -15.374292 32.035122 6.0271764 1.9684702 -32.117214 16.001091 -1.5936534 1.781617 -11.582185 -0.32391825 -2.7976725 22.005695 -7.934392 60.821266 25.051126 -8.58107 29.890661 8.849531 44.473766 1.8819013 -8.44464 33.297504 -10.453835 -8.0241375 17.352184 -23.082987 6.3078384 21.137104 -21.180342 0.17899662 18.302229 10.675131 -0.6235305 -20.82238 3.1465855 14.36295 -35.514164 10.967259 -0.8357476 -17.390476 -50.266464 32.085567 0.22795257 9.398692 -32.09956 -23.8424 -16.128443 10.705606 19.082191 -11.545928 25.972883 9.478281 27.599812 -7.982235 -3.9736142 -0.8657723 -0.4446796 15.355 -6.6968837 -7.347157 27.312243 6.291317 -3.5201797 -11.978664 30.715918 -3.4583051 -42.370155 -5.565943 24.75518 8.890507 -8.626026 4.139096 4.417188 19.442142 -22.712805 14.736187 6.7817063 -4.5595584 44.110813 -27.994205 -13.340976 18.442219 30.929632 24.414959 24.556587 10.580086 -34.00147 -11.51504 23.252966 -55.76832 48.612186 29.008718 -35.50319 25.843916 1.0991039 17.340378 -43.51572 50.20691 64.19466 9.640555 12.115012 -9.384446 54.292065 40.135162 -22.106346 -2.4177568 8.690525 16.48144 65.21651 -30.549261 -22.244673 49.559265 -35.07881 5.1795344 20.956106 14.388021 -32.57848 13.523221 4.7147303 16.057514 55.539604 32.07052 59.599346 -14.120355 -56.37801 -0.1579669 -28.758867 -3.0184348 15.852629 -9.45418 81.5962 23.037003 -35.80358 1.5910048 23.14716 32.99847 27.357702 -7.279026 -10.862125 1.6866584 47.480694 43.91794 -12.007872 -8.435587 -29.598856 4.038968 -31.769188 5.366847 5.6299615 -7.053078 5.5512447 -20.791592 12.796648 -1.0125818 23.453209 17.298906 10.108744 16.038239 4.4302273 22.059792 10.221628 4.7001038 8.186183 6.026639 -0.77997106 -3.3679771 16.90112 39.525867 15.909956 -3.8863568 -2.3715909 -0.30930617 -0.078766495 22.719126 9.710401 -7.95388 -20.75491 -9.614492 -11.732988 25.760015 -10.166943 -2.22432 17.710636 -14.723452 -4.282387 2.263103 -6.266676 30.72907 -17.778564 -25.676584 -28.549953 14.565768 8.367237 18.829597 0.31799513 8.390438 4.9747887 1.6099275 -2.9819984 3.2777655 29.644104 -1.2143598 -43.388664 -22.341496 -5.9716935 -1.6836447 -1.6739085 -9.117802 25.621696 4.069314 3.1026409 -20.169348 -10.604718 -4.624522 13.925217 10.988251 -17.15662 18.362085 16.090298 22.947025 2.7277231 -41.391727 -17.42131 10.344459 -19.0018 -20.858635 6.9991865 -4.309382 6.296572 -11.436846 21.30621 17.364622 32.350243 -10.708643 4.089076 3.2480032 2.613972 4.5966578 45.334564 41.5815 -7.46986 -20.350506 20.876991 19.665876 -1.606591 -4.6791477 8.729513 2.4833055 30.107737 -26.59091 -17.593615 -8.832468 35.92655 8.449215 21.111979 -23.375072 55.038483 -8.179953 10.827264 -49.83 -9.803958 -11.568858 26.961845 14.747503	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc is a branched amino heptasaccharide comprising a linear hexasaccharide chain of alpha-N-acetylneuraminyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->4), (1->3), (1->4), (1->6), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->3) a further beta-D-galactose residue. It is an amino heptasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
45480653	2.510765 5.270387 3.0229514 -2.674934 -1.6947117 -7.008891 -1.2082189 3.3358505 0.01491654 2.3580124 5.796012 -3.4844842 -1.1897634 -0.20237148 -1.1970035 -2.6486259 -2.745974 0.31410104 -4.7532983 1.8984889 -7.0264525 -5.1393766 -4.644781 -3.1725752 -3.530899 2.737866 0.8338968 1.640773 -1.808577 -4.191216 -1.421813 -4.213052 -0.93959796 2.6675777 4.43227 2.3007796 0.023767656 3.5562031 -1.1169249 2.9768314 -4.0277157 -2.3013906 -1.3289518 -2.0621457 -2.9279008 2.922898 2.244263 0.37933987 -3.0441995 0.8531081 7.619851 -0.597137 3.2978501 2.536673 4.3300223 -1.3402934 1.8905219 -0.5856815 -3.9080102 -1.3885419 1.5242794 -2.8260078 1.9563992 2.8025775 -0.35681066 1.3707741 2.9564133 -0.6825582 1.9052076 -0.75852334 0.9063711 3.3542747 -3.9236035 -0.7620923 -2.7553022 0.27623436 -4.3304777 0.20059982 0.04238844 2.5379877 -1.7346113 -4.2350307 -0.89170486 0.106364965 0.45150182 -2.5991428 3.7839608 4.676508 2.2252967 1.8998566 -1.0431685 -0.43360645 -0.036299724 -0.6591127 -3.226423 3.4880404 3.4539206 -0.36304605 -0.13501954 -0.12062018 3.7511287 1.4362578 -2.9927907 -2.629855 -2.6379013 -3.213634 -0.6881695 -0.99822456 1.3635532 2.3109105 -2.7829971 -3.6452384 -2.1609797 1.0227182 5.4739356 0.79912174 -0.6886219 -1.6580006 3.8389642 1.0595554 5.3373675 -0.57293373 -7.1315107 -0.3713783 1.3142091 -3.773113 5.326608 6.2948546 0.12390449 1.4678692 3.2150054 0.94536245 -3.6587865 2.2242317 4.062172 0.46170694 3.0170083 -1.1043086 6.7055416 -0.3057937 -0.008799285 -1.2051777 0.3055569 4.138761 5.9180474 -4.517403 1.8256838 5.192177 -1.1198299 0.9524541 1.558734 2.240539 -6.2160954 -2.388339 1.8222581 1.536125 4.3261075 3.9120655 3.50423 -0.20617817 -3.5221286 2.2503717 -2.3394234 -3.3020644 1.7627792 -4.3995695 4.4278417 0.5293713 -4.9777265 2.5887759 1.6209975 4.8554697 1.6182287 -2.319498 -0.7996976 -1.4821887 6.288107 3.67423 2.1726673 -5.1182365 0.7271601 1.0063318 -3.286273 0.06188905 0.56514835 -1.315036 -0.00812538 0.42507163 3.0481765 2.4692376 2.6308682 6.6916866 0.46662366 -0.82184744 -3.6574125 1.0425297 1.710603 0.84200186 -1.9195076 -1.0353533 -5.0066485 0.036153696 3.2211323 3.6797104 1.7685239 0.77399766 0.86397564 1.1776026 3.0696125 3.4030144 0.26822996 -1.7517703 -1.1220142 0.504913 -0.78960264 0.6591766 -1.7239859 0.9075088 4.9024086 0.39646196 -0.9534215 -0.16738328 -1.2880933 1.9491118 -4.600604 -2.8677316 -0.90519977 -0.27205056 -3.2608433 1.8740749 -0.79371417 4.021901 -1.8524562 -0.22871861 2.9540522 -2.7219284 4.10616 -2.0036488 -0.52418447 -0.1381437 2.7763758 0.22631426 -0.26308557 -2.9720182 4.849376 -0.8993293 -2.2762198 1.8194487 -0.65053153 1.4863913 3.2109232 1.264703 0.7807879 2.069646 -0.24150333 0.29248118 1.2814443 -4.8968363 0.76836145 0.20699576 2.3241196 -0.9646085 1.7859863 -1.3922997 1.9761909 0.3697374 0.8329574 -0.1938754 4.3076 -2.321891 0.16164896 2.0037112 2.2611656 -0.43051577 6.148573 2.709463 1.8433346 -4.477553 -1.2054583 0.31115592 1.5120823 -2.0555167 -3.9713461 -0.5064151 5.038119 -1.743562 -0.20493987 -0.46752346 2.1623507 -0.047183223 6.2892137 0.78285456 3.0114834 -4.637311 0.17192349 -2.8935506 -3.803392 1.5843511 3.9319973 2.4723258	4-(phosphonatooxy)-L-threonine(2-) is conjugate base of 4-(phosphonooxy)-L-threonine. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-(phosphonooxy)-L-threonine.
26322709	-2.0868068 3.590058 -5.828178 -0.88868827 -2.9796882 -5.364182 -4.7665386 0.97908485 3.8969376 2.183685 8.974224 -9.790297 -1.3853176 16.646555 7.885359 -1.2725799 10.852642 -0.8649585 -16.323288 3.996439 -1.1301421 -11.164825 -0.3168334 -1.2290484 -0.3483743 -0.9423128 -0.55992055 12.711117 -2.1335936 -5.1424313 1.1279982 -2.144738 3.388177 6.1144295 4.8867483 4.064775 -0.40671274 2.6088579 0.56147337 -2.6210198 0.26607615 2.4499738 -0.13213795 -11.293672 2.5965314 -4.112986 6.168636 -5.8126125 4.4456477 7.342584 5.44067 -3.3282466 4.926098 5.283283 -0.26386094 6.1410193 -6.640718 -3.1471188 -4.581023 -3.2764156 0.52285075 -3.3505232 -3.5063736 4.275919 -2.3708298 -3.4367442 3.9591568 8.604054 -2.0603125 4.4931087 2.1337602 -3.608738 -4.399474 -0.28137583 -0.49572766 -5.3299265 -6.2482038 12.063901 10.014564 10.855573 -1.563836 -3.991901 -1.4618025 2.8073788 0.69636935 -2.0635898 -1.7213284 -6.412769 10.848545 -4.035433 -2.2101429 -2.5125601 -0.04888755 -0.51064885 1.4598734 5.927431 2.7751727 4.395691 -3.528995 -1.366686 0.8008765 -13.280515 -9.931514 -0.6706631 5.901131 3.024032 -0.20592052 -6.3790417 0.56453794 -2.1305523 -6.229241 1.3251563 -3.0355716 -3.016291 7.7842965 -3.5992987 0.18243197 -4.586313 3.7657077 8.609044 5.251277 1.4689128 -4.0417895 -2.4617453 7.78023 -8.265337 8.708529 1.5507247 -6.9586034 5.851622 3.468573 1.8981318 -8.887923 0.94725466 11.945015 5.5980835 -0.33974135 -0.057590634 6.148462 12.3357 -5.538516 -3.875992 -4.950593 4.3560314 7.0192256 -5.8235154 -4.4450727 0.69922405 -7.7809315 -1.1352072 5.0344777 -3.4720936 -18.779242 4.232695 -2.8209884 1.1844617 7.9227114 2.8053129 0.14215207 -7.6825843 -4.224666 4.432218 -1.2189066 -4.005328 6.4905457 -3.570263 12.266863 7.0584207 -5.498577 -6.7151523 0.23481746 4.897764 4.3727736 -2.0126703 -1.3575153 -2.0982895 1.0583723 3.3241725 -2.3679674 3.0673046 2.0513256 -0.6416044 -9.56418 -5.9612947 2.9579902 -5.980498 -9.631957 6.7593985 1.8770968 3.059167 3.1265402 1.9810257 0.9246796 0.45751587 -3.6232297 -1.5214503 3.665976 -5.5291767 0.015125513 -0.56446093 2.5686336 -7.206244 2.441012 6.013233 -0.9827178 0.68762994 1.0265614 -2.9830365 5.541019 2.3354588 -2.2249632 7.329918 -1.5570073 -3.878219 2.3182845 -0.23446742 0.79111 4.494801 -0.9361911 -2.092533 2.6982694 -8.884409 -2.831219 0.7716129 -4.816307 -5.118995 6.264507 -3.4995048 3.5882237 -4.3595476 5.6603026 7.962905 1.7936957 -3.686195 -1.2015442 0.57000154 -0.6072041 -2.355123 -0.035359748 -7.013053 -2.487258 -4.3364997 -6.3268647 0.18454425 1.1911519 -2.362031 3.929821 1.3729714 -0.8818973 -2.0027328 1.2379656 5.0171385 1.6343093 1.1519551 -1.8421887 -1.0845549 3.4232588 -5.5254908 2.956847 -3.9643497 -2.1228735 -6.3378863 -6.124438 3.3629162 -5.866381 1.8045766 1.8822112 1.093128 1.7253677 3.547686 5.969463 -3.3763459 -0.045152776 11.799277 7.175562 -1.7061424 5.9120584 7.337004 3.401168 -3.368739 -14.25443 -5.617819 -6.489261 6.6385183 7.1878715 -7.349094 -0.58175457 1.8709364 8.8181715 1.9069036 0.67454225 1.0625781 11.0347185 0.0031442046 -0.86722845 -7.0530276 3.845692 -1.7857319 1.995079 6.1629224	Deoxyherqueinone is an organic heterotetracyclic compound that is 8,9-dihydro-4H-phenaleno[1,2-b]furan substituted by methyl groups at positions 1,8,8 and 9R, hydroxy groups at positions 3,4 and 7, methoxy group at position 5 and oxo group at position 6. It is isolated from the soil fungus, Penicillium herquei. It has a role as a fungal metabolite and an antibacterial agent. It is an organic heterotetracyclic compound, a member of phenols, an enone and a polyketide. It is a conjugate acid of a deoxyherqueinone(1-).
70679073	2.5740712 10.699459 4.710906 -13.360387 2.5419133 -17.319271 -4.3486214 7.9464703 -4.341014 6.316466 8.8791895 -15.809153 -2.5621336 -0.79521775 -0.18945944 -6.9965515 -0.6162826 4.1275115 -25.57547 4.117071 -12.441748 -12.658059 -5.2509546 -22.577414 -9.298394 13.208832 3.250218 16.066904 -8.666067 -11.071825 3.7568204 -8.913712 -1.2941647 13.603758 19.747095 10.35816 -9.894398 24.00053 -4.340274 11.293855 -7.534693 -14.2413435 -2.249158 -2.615406 -17.688585 -0.5649894 -4.044573 8.393446 -1.5675349 20.1141 14.11535 5.5335326 13.47267 8.205819 13.84403 -10.627864 1.9010029 3.1585534 -0.093112394 -7.3730335 -1.9979464 -21.194004 4.355914 22.030474 6.294216 0.80553734 2.2734895 0.30437 3.5091336 -8.030493 -0.009258017 1.1665363 -11.98494 10.018476 -4.181593 -1.4278083 -9.617838 14.054465 1.4562736 5.0975943 -14.89197 -4.776431 -0.9973653 13.317126 5.8667545 -2.7220895 9.100271 5.475212 23.355991 -11.276015 3.059123 8.353708 8.2748375 -1.7272938 0.8727144 -1.86211 4.228252 2.9875925 6.052631 11.431903 12.347506 7.079455 -13.100363 -1.6052678 -7.809376 9.039786 0.33573884 5.0880494 6.0397058 15.491605 -11.584463 8.642175 -11.85219 -4.2872343 7.9986796 -6.173485 -6.250752 9.468861 13.580406 19.431145 22.39893 8.2860565 -15.042652 -0.5469351 8.964798 -32.006336 18.430655 21.93809 -4.769726 12.606555 19.12234 -9.120149 -10.949354 12.273457 19.140873 -4.237498 8.306896 2.7693188 27.870676 3.6044579 -14.045129 1.714508 3.7587535 10.409662 26.395227 -27.92981 -11.65959 22.969099 -19.24195 1.8803217 8.552646 -0.34777415 -15.354315 7.9775915 -8.349793 6.691459 14.661046 20.411118 30.69802 -3.8813272 -22.327011 4.9767537 -11.272168 -13.627278 14.548107 1.5582004 21.231041 16.671238 -10.438792 10.714923 7.6316795 20.045773 0.161514 -0.61112386 -6.1396513 -1.9060946 26.97214 14.504729 -22.582907 -23.648941 -2.0273867 3.611009 -12.238753 3.431316 12.806505 6.6731973 -1.6727703 -2.5014524 9.814282 15.514482 7.779377 22.601555 -4.1252546 -0.5997672 0.24416056 5.2648463 2.4706218 11.886137 9.983623 2.813065 -8.473942 -1.234363 7.7436576 11.079917 5.034315 -12.934367 0.10413434 0.0006098822 1.3350606 3.245822 -4.277673 -3.195448 3.8367348 -16.187643 -2.723165 3.1442418 -11.285067 -2.1486344 15.318911 -8.87465 -6.327702 8.423827 -7.589438 10.564517 -29.976553 -0.14662611 -12.721522 1.9108057 -9.419795 15.294647 0.52884996 3.9421651 -8.180625 -6.705984 2.1471534 -0.96494204 21.455593 0.6507573 -13.13544 -1.9121637 -4.236471 -5.7922134 5.617621 -5.7797146 10.892803 8.045263 2.2509952 -7.833011 -7.83407 11.974596 11.298728 0.61417335 -3.7480636 7.3340225 5.5813932 -2.7520628 10.589846 -16.323647 -14.049996 -4.12047 0.6301107 -11.222411 -0.79055774 -6.0631423 9.9246435 -1.2888243 6.282501 -7.1026087 16.23142 -6.69658 -7.918649 -6.6235175 0.33716962 3.9351697 9.148099 24.348637 -5.373054 -7.067192 14.403571 -4.253519 -8.712055 -1.1234742 -3.921911 -1.5961026 20.024158 3.8121035 -2.0602205 -2.2260084 16.245272 11.366249 15.331767 2.291406 17.833994 -3.2570498 6.139561 -17.39417 6.4866376 -1.5951067 9.666021 8.809896	N-nonadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
12914037	-0.7788334 3.7065978 -2.4522877 1.0786831 -0.37900236 -1.9603232 -5.767742 -3.0403337 0.19356729 0.23073412 1.7555563 0.99808466 -0.7587441 1.3036735 0.93687737 2.635958 2.1940892 -0.41639453 -7.865989 4.4322033 -3.618981 -4.336088 -0.9909603 -0.16491675 -2.9117587 1.8866732 -2.6987472 3.3406641 3.3832252 -2.1545925 -2.7499275 -2.843247 4.1618004 5.901701 2.9893653 2.387824 0.52622294 1.8457406 0.97482735 -0.04737726 -3.7087667 -2.439186 3.703825 -2.2656164 0.08139709 -2.9854498 1.0880532 -4.606135 -3.414919 1.7468829 3.0858788 -1.122991 6.2693815 -0.02836731 4.8405304 5.594632 -4.6622386 0.6106276 -3.7446024 -0.16205432 2.1652815 -0.8541299 -0.14383774 4.740955 -0.6076127 0.7539375 1.8152322 4.6132145 -1.0734844 -0.18859279 -0.115641296 5.879243 -0.7911732 -1.6940805 0.32354864 -1.3683991 1.6333002 2.221808 3.8262167 4.148991 1.0270505 -0.5734727 1.6686187 1.3641741 -0.42654964 -3.6441765 1.9471544 1.4197595 5.0607667 0.21846056 1.6110468 -0.79512835 0.067457914 1.4795212 -2.9529598 3.4690187 -1.9036876 1.8521503 -3.1464984 -1.1480781 5.315793 -1.4944743 -4.5361357 -0.3805462 3.2783587 0.37924892 0.28016067 0.21994886 -2.00147 3.7114015 -1.4706199 -2.540139 1.0325531 -3.0243754 1.3300142 -0.7492011 0.5063511 1.1816354 -0.5234024 0.36171827 1.473072 -4.7919908 -3.3702312 -1.6827191 1.9606546 -2.7228918 4.237333 0.19269659 -0.9068925 1.5149112 2.1337633 -1.7875745 -4.8174157 5.803567 5.0804844 2.78156 2.6774378 -0.3147957 2.3182814 0.13681081 1.959419 0.6303692 1.0095803 -1.4006048 1.7889724 -3.6932943 -3.3537815 4.322695 -2.7245612 -1.266291 0.27547142 -1.1936814 -1.3626864 -0.11299741 2.368836 -0.09037091 5.621793 -0.4744318 -3.2447128 0.016366571 0.09392256 0.16412681 -2.84528 0.2734651 -2.0139592 -2.4848032 8.252834 1.761457 -5.48995 -1.1421832 -2.1555684 0.4979177 2.748292 -2.1736445 2.1312506 -4.0651827 1.579238 -2.7182288 -0.086033575 1.0633667 0.036956027 3.4293091 -3.0618434 -2.8706548 2.0704162 0.43964103 -5.9586816 1.3443929 1.0698259 -0.7541772 5.1844025 2.102653 -0.47317064 -0.29299527 -0.2925902 -0.3255116 4.1645594 -3.8640115 -0.22608872 -0.1849242 2.0075684 -3.9720266 2.619637 1.4850178 2.4271595 0.52424365 -0.22442271 -1.3775606 1.6670405 0.33145487 -3.6731045 4.6452303 2.7145643 -2.0548868 2.875079 0.35898697 -2.6676335 -0.49011353 -1.3709784 0.6441935 2.950097 -6.455041 -0.07709035 1.2243721 -0.32145876 -2.9012518 -0.8819401 -6.977298 3.4889367 -0.378273 3.3341768 2.7886012 4.801241 0.6761858 1.0090001 1.4925655 2.2103288 0.23004025 -3.626052 1.462774 -2.4403012 -2.4017484 -0.5018645 4.3785415 -4.0268445 -2.6357105 2.8956375 0.27808058 -4.2733765 -4.097351 -0.33437747 1.5468513 0.17014794 0.7274963 -0.078884706 -0.7423537 2.023077 0.7814832 1.1825569 0.45358518 -1.3458884 2.926698 -0.14393166 -0.1242508 -2.5956187 -4.293237 0.8295515 -0.025309294 1.2049835 0.56088346 0.3660897 -1.9625944 -0.48580077 2.7433624 5.6617403 -3.8540637 1.0345912 3.7406878 -1.3837805 -0.54583967 -3.9208426 -3.6840465 -0.14737801 3.1399565 -0.15732013 0.23108545 -3.165754 -0.4857719 -0.16981007 0.005430579 0.2783888 1.733486 1.4294648 -3.062348 3.2443519 0.31665015 3.3647532 4.197779 0.07266102 -0.073755175	(3S,4R,5R,6S)-1,3,4,5,6-pentachlorocyclohexene is a chlorocyclohexene that is cyclohexene which carries 5 chlorines at positions 1,3,4,5 and 6, respectively. It has (3S,4R,5R,6S) configuration. It is an enantiomer of a (3R,4S,5S,6R)-1,3,4,5,6-pentachlorocyclohexene.
49852399	-3.0383177 3.9130156 -4.1926064 -2.445741 2.5595732 -6.7636795 -7.0124307 3.496629 -5.0650296 4.622308 5.990373 -5.9585814 1.007544 4.028588 4.609231 -3.1826994 0.15971729 -0.19567394 -9.178411 3.9925492 -6.3565607 -0.6042178 -0.45037442 -4.398224 0.18478271 -1.999444 -0.5916951 4.289876 -4.4293795 -5.0680795 -2.637894 0.20278072 1.4213555 4.1674247 -1.8494455 5.150219 1.9669709 2.5241313 1.0339856 0.04005085 -1.7866601 2.4843962 1.566906 0.3778485 -4.2732854 -2.8317277 8.349009 -5.1012955 -3.8830302 3.3968832 5.7774687 2.3933203 4.301833 3.0766263 -1.1138848 0.1594128 -4.65246 -2.3360143 -5.251822 -0.87942016 2.8022504 0.12352663 0.84852666 -0.60133636 -4.2664194 3.172735 0.023098832 0.9286288 -1.3586141 3.4553382 1.4151998 0.693431 -2.645611 1.1802858 -2.9153664 -1.0537584 -5.144465 3.9642222 6.825803 8.046658 2.4265912 -3.9038835 0.84401953 2.1274931 -3.5816455 -1.1485584 0.13027649 -0.21628518 6.229751 -0.73378605 -1.6141689 -5.9942074 -2.6445577 2.5020354 0.37999916 1.2482977 2.9857435 -2.8873906 -5.5189266 1.4987812 -5.516457 -0.7691441 -5.731438 -0.97905815 4.300056 -0.3565203 -0.32551178 -4.4254274 1.6350822 2.7015872 -7.4287276 -2.2873797 -3.2743628 -3.6640277 4.2344604 -2.0763018 4.664892 2.5989459 -1.0824847 6.770907 2.0210607 -3.0028403 -5.001694 -4.190372 8.132655 -2.7626328 6.134352 3.4440727 1.6294218 2.7258751 5.4007277 0.18094039 -4.4731417 3.425741 3.2835212 -0.0776489 -0.9650629 -7.4843583 0.8296526 4.338537 -2.1090696 -0.7189547 0.71839005 2.3843644 9.775522 -4.213063 -3.2321024 2.9466116 -6.4292665 -0.5038221 9.593636 -6.2733946 -5.538502 0.114667475 -0.7152288 -1.7987858 2.1805537 -1.2323335 1.1855404 -5.1457953 0.21529356 -1.5747112 -6.6271486 0.7252732 5.329054 -3.3691804 8.424507 2.5958793 -3.5802968 -4.576839 1.3684813 -2.8569982 6.6024537 -0.7104101 3.2522616 -2.6007423 5.506876 0.27440816 -5.0588813 -1.052805 6.248147 2.2782931 -2.734947 -0.87235576 3.4123216 3.3783803 -5.1509476 2.6749532 -1.571027 -0.9886014 9.25137 -1.3029686 0.9090076 -1.5204518 -4.695148 -3.213147 2.9113767 -0.08327591 -0.56690216 -2.6712978 -0.3228489 -12.150483 2.6846273 4.584411 1.1695535 3.8065603 1.025301 -1.2624906 8.095136 4.618989 -3.2427793 8.086417 2.7276661 4.4188485 4.5792403 3.069831 -2.181695 2.6181614 -2.7843263 -2.9958746 0.24355352 -9.803 -6.67455 -2.333808 -4.8511834 0.2796473 7.336952 -2.115559 3.0179532 -1.8628148 -0.37112385 9.325055 1.4133865 -1.2662301 -2.188667 2.1729186 -2.5026095 0.33719963 0.7664942 -0.7972261 0.9934878 -5.334007 -3.0142558 0.08192942 -2.2465298 -1.9670649 6.6670475 -2.0130875 -4.009045 2.3893816 0.73318803 5.420745 5.6096063 -1.0557878 -6.500446 0.23683426 2.8594878 -3.2880182 0.6102489 -4.6158075 0.26086876 -2.4601886 -3.6399539 4.4541063 -5.214751 -2.4356039 -2.7982306 3.6629536 0.14932145 5.507647 1.3215961 -1.4218922 1.9906095 8.177532 9.790155 -5.9079466 3.155771 4.3641586 2.2926362 -0.17041835 -6.52899 -7.322754 -2.9443183 6.968683 5.8432846 -3.8205872 6.319036 -1.1951706 3.9993281 -0.83898276 4.326423 -0.6829844 4.9567204 -2.5214372 1.353965 -2.494007 0.6342673 3.2233634 2.253905 2.3192859	Nitrososulfapyridine is a pyridine having a 4-nitrosobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite and an allergen. It is a nitroso compound, a sulfonamide and a member of pyridines. It derives from a sulfanilamide.
11180203	0.029449033 10.905477 3.1017892 -0.661211 2.676111 -21.403881 2.5357432 2.0998843 9.500095 5.3016405 0.46763444 -8.113226 -8.995464 7.373023 3.285834 -2.0212526 4.895765 -4.8306413 -25.556894 12.472133 -8.890915 -14.583278 -11.054772 -8.52554 -10.996063 6.825091 1.3244196 8.3465395 -0.3963719 -5.643239 0.894098 -0.9656142 3.3507597 10.972217 19.594555 0.23401232 -5.5675955 13.96921 -0.4792945 1.6205981 -11.917261 0.03653744 -4.036942 -0.5500524 -8.1904745 0.67778176 -1.3356081 6.7040696 -2.1745858 18.854502 9.038126 -1.907583 9.571185 2.0435088 15.52365 -2.1533742 -4.0386753 7.6197634 -4.983862 -4.82253 3.613773 -9.609736 3.7556653 10.385078 -4.6011605 0.110552505 2.1827369 4.0123553 -0.38275102 -6.6818037 1.0166173 5.805054 -12.178801 5.635612 0.5328335 -4.5265355 -15.17293 12.072635 -0.53282905 2.7598484 -8.835068 -8.222324 -4.912062 4.1067195 3.5576804 -1.7450864 10.572992 4.038416 10.381671 -4.5783086 -0.75903076 0.39786768 0.7026113 1.8677276 -2.684825 -4.406141 9.520606 0.48860332 3.5005236 -0.02391076 12.385427 3.8119333 -13.3308525 -0.40027505 6.053261 2.8600564 2.2963274 3.0148556 3.7055163 8.071826 -8.369827 6.2349386 0.62159944 -1.0946867 14.514984 -8.912664 -2.6720815 4.345996 10.675207 9.755415 12.337217 3.0705025 -17.191128 -1.9596274 4.550834 -20.874971 17.682745 9.842007 -10.989613 10.193559 4.8270216 0.96729255 -11.366648 15.081551 23.216423 2.3454819 8.392843 -2.6425736 17.331095 11.6157255 -8.649407 1.1325811 4.2698617 4.9623156 23.558567 -9.255971 -9.106131 19.79115 -15.0831785 4.18001 11.627516 4.3872724 -10.740718 3.2317061 -3.3994179 8.210941 20.734442 12.615104 20.850502 -5.082323 -16.8559 1.0696249 -11.611975 -1.289171 7.4123864 -3.4711273 27.66814 8.200554 -10.067272 0.634282 9.466702 12.647659 7.543913 -3.4633105 -2.6925285 0.051668257 15.738931 10.900307 -4.512497 -4.2397904 -9.573585 1.2766966 -8.977518 -1.2129327 5.346042 -2.2460568 5.410869 -8.932745 4.9141498 0.019269193 8.026113 9.866674 1.8018385 4.3798237 -1.7053752 8.756508 2.0662231 2.7745059 1.1724045 1.4649932 -2.9927115 -2.7819452 8.843881 12.818377 6.740693 -2.0107932 -2.8448613 1.4225657 0.7777022 9.480762 1.2271963 -1.4724144 -6.2374578 -4.2776775 -3.9413795 7.5161133 -4.2781696 2.3892179 8.572925 -6.8690386 -3.9230306 -2.6590414 -1.0491301 10.146654 -9.097205 -11.349199 -12.179654 1.2219601 3.2937067 4.913384 0.31219912 3.7844613 -0.70625865 2.1431634 -2.9462438 0.9015912 14.83243 -0.9363675 -11.574464 -4.0241885 -2.405085 -3.0531886 -0.36251184 -2.3110182 9.489287 2.0739014 -0.21762791 -7.935043 -1.8481547 -0.40259087 4.674009 2.5965216 -4.584696 8.091445 6.5551014 9.014258 -0.061235398 -18.992027 -6.564655 3.8819644 -7.3520365 -6.3200264 2.1754892 -2.8520617 6.5470266 -4.2073374 8.87506 2.7704546 9.240013 -2.9507213 -1.8782995 1.9289951 3.0459049 -2.9334915 14.768479 16.379433 -2.7187457 -10.939303 6.557097 4.298439 3.6078012 -6.5539594 -2.2721028 -2.7194426 10.995583 -9.33413 -3.5993357 -4.8353353 10.295414 2.7823176 5.283718 -7.78269 16.255653 -2.0070293 3.8679776 -14.859063 -2.1587038 -2.2765613 9.779154 5.263649	6-O-(2-amino-2-deoxy-alpha-D-glucosyl)-1D-myo-inositol 1-(6-mercaptohexyl)phosphate is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having a 2-amino-2-deoxy-alpha-D-glucosyl residue at the 6-position. It is a 2-deoxy-alpha-D-glucoside and a myo-inositol monophosphate derivative. It derives from a myo-inositol.
16086878	6.2206583 11.571366 1.6029894 -6.3911157 -4.32894 -11.261844 -6.65638 1.2203636 -11.8822775 10.133108 16.260958 -8.252846 6.6138105 7.9542108 5.396273 -5.235242 8.015876 6.488192 -17.654667 7.7626224 -3.7309668 -4.4001904 -2.0768168 -9.967454 -8.949585 6.9644914 6.8731065 18.175762 -7.24065 -7.5133486 -3.1798713 -5.6394067 -5.522487 6.3324933 17.245459 9.935823 0.6480335 6.7280326 0.6619219 5.7978063 2.3718064 -7.372234 -1.0120481 -0.39969802 -9.195611 3.5756238 -0.36806875 0.72064865 -4.0736914 1.8869592 8.652903 7.126844 6.0649757 6.147373 1.7004877 -4.111299 -4.486207 2.9935308 2.3489678 -6.8999076 1.3902528 -9.448396 -2.7255945 11.21535 1.9348584 -1.6111803 4.2062664 1.864191 7.505447 -14.115349 9.262798 0.19830982 -7.5161242 1.4908694 -0.6526889 3.073619 -9.673778 10.77931 3.610677 5.8349023 -4.020058 0.23907226 2.3425386 13.40783 2.6626766 -2.3534124 -5.359209 -1.7178519 11.1544485 -7.253813 4.5414734 2.2060058 9.689843 -2.548214 -3.4067614 1.8498801 -1.6952809 0.49838942 -1.0335186 1.9003134 5.131205 -0.630898 -7.607201 -3.3096082 -6.160498 7.2426095 -4.508673 1.0172511 5.60613 8.797206 -8.143261 -2.1939707 -14.687647 -7.2300024 -2.0174987 3.306831 -10.583933 8.250186 6.220834 11.318246 15.7454195 -0.7259909 5.4852633 2.850925 11.872427 -23.047417 11.952756 14.757815 -8.246625 10.989356 10.25087 -6.739167 -5.00706 1.9618998 9.499669 -8.2802105 1.8698647 1.285038 14.084403 5.43621 -3.3895338 0.65731144 6.7519484 7.113259 10.699988 -16.53664 -5.0497465 8.710855 -7.317192 -2.929037 -2.4169266 -3.1874833 -12.149177 3.3694007 0.5659723 0.7817963 -2.756632 11.573345 16.493193 -2.6769433 -12.723877 10.062444 1.3339518 -6.0249934 9.416101 0.91914 4.1023417 12.007225 -3.3084762 5.0912967 -1.6583245 11.865218 -2.4393237 4.690227 -3.0008874 4.8055077 17.030556 4.689828 -5.9001217 -4.2234592 3.2763963 2.778663 -10.534266 -2.2687843 7.4143476 4.3435354 -8.431997 -3.310165 4.9517393 7.3631754 5.468245 13.280614 4.529388 -6.012813 5.2236733 10.086909 11.281539 2.7809913 8.581582 1.9138546 2.6414342 3.5627532 2.6483912 -1.6768231 6.8465695 -4.387621 1.1604775 -9.336687 6.2268624 -5.1291595 -1.4540131 4.442606 7.7275987 -10.562059 5.7991962 -4.3754277 2.3222158 -8.834647 7.147226 -4.2604995 -2.6921186 11.037682 -4.8418083 5.13348 -16.061996 4.5461836 -10.993113 1.2270361 -4.235372 7.5333667 8.414691 3.0219316 1.916355 -6.268325 5.1103697 -3.1983736 8.763224 -6.6882877 -11.172156 -13.383223 -4.4736466 -1.8784975 0.9052088 -5.9902596 -0.7275722 7.2748885 -5.45623 -1.4569312 -5.026471 11.172531 10.575274 4.6063304 -1.1525117 2.6089833 4.8306074 -6.7718906 12.188001 0.6904765 -11.33923 -5.0674877 6.6785917 -7.8879437 -4.3797135 -4.1651387 2.4527664 4.4360094 13.897275 -2.3371255 9.600847 -4.044972 -7.0568137 -1.5018002 0.3048023 2.9005313 -0.27327764 14.768638 0.2160719 4.70638 7.1857457 -6.572022 -9.743165 9.969516 -5.385159 3.877792 9.33 8.09645 -0.14756846 -3.3564787 10.714294 7.6868 5.6909237 2.1519427 5.305923 -2.5193267 1.8183075 0.62018883 -0.19722143 3.7063339 4.7743635 1.6648052	(7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid is a docosanoid that is (4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at the 7S- and 17S-positions. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoate.
11044279	-2.1245906 2.9126487 -3.4004922 -2.6353767 -1.2082855 -4.972387 -3.5093408 1.6262813 0.40741986 -0.7299027 6.5582685 -7.8872094 1.4878337 12.30312 5.1518774 -0.90843636 5.1261845 2.1836376 -9.994913 3.7006824 -1.7286735 -5.2177606 1.9281354 -4.9286103 1.2076627 -1.2703416 -1.3871976 8.0602255 -2.7685876 -3.3873854 -0.18225408 -0.09920673 3.5871124 4.4913745 1.1143231 5.4259863 -0.89665526 1.1560453 1.0799234 -2.4898126 0.5690671 1.3162757 -0.34573078 -8.719313 2.1274927 -3.4907095 7.618715 -4.3730254 2.958634 5.083906 5.696853 -1.3860217 2.3812878 5.7425704 -2.169533 2.2363646 -5.269934 -4.97232 -2.4224868 -1.1349776 -3.766323 -0.5252937 -3.4962814 1.5489032 -2.5426574 -1.6253496 1.3960196 4.0582976 -3.0758467 6.2210546 3.8766074 0.102170974 -0.53308547 -0.8520189 -1.8637959 -5.0610757 -7.013483 10.044872 9.888125 9.836012 0.20304312 -4.264764 0.32126015 1.3759426 0.35061282 -0.5767771 -0.79041266 -4.553526 9.270287 -4.2128797 -2.5189364 -4.8303885 -0.65673625 0.15466057 1.1288043 2.6972504 2.6600666 1.0333575 -3.7122226 0.8443903 -1.3170655 -8.047584 -7.416653 -2.2824743 5.625913 1.0454991 -0.6379999 -4.9132037 1.5919787 -0.63181686 -3.924844 -3.2280796 -3.2386775 -1.2596828 6.3240757 -2.8346229 2.0445116 -2.0141704 2.384566 5.684108 4.578254 -0.25459188 -5.1697335 -1.9085275 8.401267 -6.2780957 6.449518 3.3225477 -3.1755402 2.236857 3.7014136 0.601303 -8.404066 -1.0624819 10.2749195 5.3054247 -1.0212332 -2.0705538 3.5667202 9.011038 -4.648215 -1.8827064 -5.1162577 3.6212325 8.105216 -6.187293 -3.4760602 0.08925967 -5.692801 1.1797589 8.461748 -3.4846985 -14.909299 3.6303914 -1.870562 1.1308528 6.005802 0.9126297 -1.7668109 -8.045498 -1.9989941 1.3182558 -3.322342 -1.8970025 7.3946857 -3.5354128 8.875945 5.3303723 -2.1519294 -4.510246 -0.08342232 0.89841557 5.174217 -2.2539885 0.9472759 -2.870634 4.124285 1.2757543 -2.5502279 3.9638479 4.551676 -1.3733904 -7.1532345 -4.2381887 2.3418124 -2.6985767 -7.3743253 5.6613107 -0.4304435 0.6270401 3.2249587 0.56731904 1.7181139 -0.86208653 -6.730601 -2.7585623 3.2021382 -4.2296977 -0.9956886 -1.1022613 1.5013143 -8.147213 2.2975745 2.7460163 -0.44528964 1.64772 -1.5572623 -3.8536527 5.2997375 0.7788758 -0.6951745 8.706815 1.4648244 1.5286379 3.8951786 0.030186765 0.13063172 4.808115 0.17678331 -2.558822 1.7209146 -7.9722257 -4.3985276 -1.0872128 -6.433181 -1.8278098 7.870639 -3.854602 2.1417372 -6.5017147 4.3658695 9.68575 3.104832 -4.0127587 -1.9050193 -0.124230444 -2.1498084 0.20916691 2.2473052 -2.676996 -0.87772715 -6.645632 -5.665043 -0.19677456 0.86285114 -3.7398593 4.7363753 -0.68117124 -2.3697627 -0.18076584 1.6212949 5.2937837 4.096594 -1.2084528 -2.3231175 -1.393863 2.9828491 -4.477752 1.7973771 -6.2333517 0.06089683 -6.3876586 -6.3324366 4.181993 -5.7087665 0.38390625 1.333353 1.3480041 -0.19671224 3.7035284 2.6281672 -1.9686711 0.9996028 10.242255 8.529682 -2.261876 4.8278403 4.280767 2.416562 -2.3290713 -10.056982 -7.262933 -6.148911 7.4069867 6.309717 -5.2620397 2.6497672 0.48374248 7.055746 0.9755871 -0.12109378 1.3611529 6.9168777 -2.8496711 1.7190465 -5.452269 3.3388987 -0.8865613 1.1274874 6.0928545	Rubianthraquinone is a member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by hydroxy groups at positions 3 and 6, a methoxy group at position 1 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is an aromatic ether and a dihydroxyanthraquinone.
14219	-1.1617024 1.8301182 -5.1309114 -0.2988813 0.91837454 -1.9584314 -3.5324483 1.0698743 -5.1497583 5.045617 2.7811923 -5.466074 -0.03855317 -1.9052103 1.9145182 -2.3743477 1.0151314 -2.5661216 -7.3791933 2.285687 -1.0178684 -0.41778964 -1.3441322 -1.7803153 0.01732558 1.827283 -0.68137777 1.7853725 -0.23521498 -6.7310266 0.51753956 1.1099557 -1.3112155 4.7527623 3.3049452 -1.038119 -3.4602985 2.7372644 1.7637703 0.16566035 -2.7557564 1.3585484 -1.851172 -0.9147981 -2.72806 -0.07555932 -0.32495567 -2.581461 -1.384233 2.1651516 0.85687935 -2.0202425 1.6683834 -0.1520819 1.6696199 0.86614466 -0.6006211 -1.6095324 -2.447309 -2.2442358 0.7506031 0.12623191 2.7604752 2.3461668 -3.661719 1.937426 1.6791805 1.096381 -2.2018173 0.6193407 1.3911781 2.0940664 -5.7054 0.05704784 -1.763512 -1.0619898 -0.5831029 -1.0277774 2.5402136 4.8984466 -1.9875079 -1.33836 -4.8469234 4.0794187 2.3683357 -0.7800816 0.9940112 0.95690364 1.2234596 0.5668033 -0.94293594 0.88012636 -2.301096 1.249104 -0.5801022 -0.25961408 -1.2772341 -3.1445909 1.843169 0.37086445 1.2410557 -1.0529258 -0.9238531 0.38545528 1.8650796 -0.2545674 1.9828326 -0.9056521 -1.7426746 1.3735247 -3.1745517 1.158257 -3.5315573 -0.8358117 3.2392368 -1.5548236 3.022276 2.5343647 -2.3354168 2.7101955 1.0431896 -1.9844819 0.38470674 1.5393496 -0.43456185 -2.6867065 4.1427307 3.7435145 1.0644503 2.412606 5.0115957 -1.7594142 -3.0860295 4.7519026 0.19901074 -1.9317424 -0.94046366 -0.35609552 3.0417702 0.35323188 -1.7357509 -1.5721247 0.44058895 -0.08745085 2.4466815 -1.4666473 -1.2855186 3.0280383 -4.4059854 0.6805192 1.5027117 -0.60288864 -0.10171437 0.92413837 -0.29415822 -1.7889245 2.3233364 0.6444886 1.790386 -2.392645 -2.1590803 -1.515392 -2.1616967 -0.022067955 2.0545416 -2.3646104 4.7759404 4.0702014 -0.76282346 -0.1392089 -1.3951343 0.98561984 1.9120392 2.3695188 1.9397435 -2.0426538 2.1984675 2.2610826 -3.734589 -3.3808892 2.3509986 -1.2623973 -1.5810285 -1.2722175 2.2090142 0.27163723 -2.4777648 0.55322546 0.35262343 1.1197331 5.211734 1.9488956 0.2904206 0.88048464 -2.2585156 0.1819705 1.9605353 0.3844336 1.6609815 1.1540873 0.47852597 -3.464796 0.0076270476 0.4116633 0.31909704 -0.9854254 1.5195493 1.5363071 0.46989936 1.5878673 -1.4431534 3.6964781 2.7984295 -0.79887897 3.7201836 2.1905375 -0.5071826 2.3813953 -0.27098614 1.0894206 0.25664634 -3.392055 -0.9387869 0.28696153 -3.2297428 1.6010836 -0.7088054 -2.9419408 -2.2068353 1.4542633 -0.37445414 1.4037112 -3.4915004 0.18999346 0.17773432 4.054207 -0.11645558 -1.0052726 0.5074717 -1.2582725 1.8775477 0.63285756 -0.69281936 1.1044914 -3.5644515 -1.4778202 1.790486 0.3882129 -0.26932734 1.5634006 3.244425 -1.0566118 0.4655241 4.2711773 0.5559293 3.5761015 1.369994 -3.5457964 1.1617 -1.8895257 1.1067927 -0.95496196 -1.1911745 -1.076803 0.6949618 1.2546593 1.3556424 2.903572 1.8278153 2.4135973 -4.5410204 -0.63721836 1.8485488 1.7726973 1.2970209 -3.13417 -0.3969786 1.3785038 0.2585801 -1.1631647 -1.8826271 -2.7996705 0.2959307 -0.45384184 1.0809388 -1.7929275 2.3002589 -0.47475785 -0.3293178 -0.5580312 1.5989534 -2.957338 0.620296 -1.1619897 -0.101438865 -4.1105905 2.1364284 3.3030963 2.9444122 1.6391777	Metformin hydrochloride is a hydrochloride resulting from the reaction of metformin with one molar equivalent of hydrogen chloride. It has a role as an environmental contaminant, a hypoglycemic agent and a xenobiotic. It contains a metformin(1+).
45266811	-4.5228276 7.4543695 3.1981747 -0.8151148 0.20091583 -22.875017 3.1259127 -1.9322412 14.007796 5.069856 -1.0741476 -5.226487 -12.337273 9.2794895 6.33495 -1.5094205 7.3037376 -10.759476 -28.718569 12.685288 -7.3940687 -19.414255 -12.449896 -4.6798253 -10.433668 3.0355384 2.106162 7.3126316 2.685076 -7.661047 3.3402474 -2.0635064 2.8906446 10.384987 20.637726 -0.06912631 -6.138993 11.618107 1.8581588 0.1988101 -12.736828 4.946058 -2.5375323 0.4550513 -3.3080142 -1.2126367 -1.353818 7.403374 -0.34357944 25.003233 8.167676 -3.7515247 12.227065 0.28874546 18.872412 1.2596542 -5.3006124 12.390089 -4.331621 -1.3846494 5.306684 -8.141474 1.4913877 6.601704 -7.658768 0.3759791 5.546521 5.9896803 -0.89191663 -9.442382 0.60009754 4.842042 -14.195112 5.2464995 0.12044567 -8.359336 -20.866709 12.78035 0.06355539 3.6932285 -13.13596 -7.8923187 -6.269923 4.187976 6.6693 -3.4261024 9.873543 1.420776 8.918749 -3.920546 -2.7032468 -0.14145514 -0.7452148 4.2863054 -2.842923 -4.515446 9.646807 3.7344458 1.7696359 -5.1520023 11.761613 -2.6783714 -15.491855 -0.28661782 12.344953 5.147165 -2.3098986 0.88878155 0.9112567 5.906976 -9.7573185 7.3550744 4.2589884 -2.0911553 16.76327 -11.812022 -3.5759478 6.8998346 11.902965 8.678526 10.136967 4.0283976 -11.692461 -4.7736573 7.6477647 -22.936794 20.086773 8.9642515 -15.91259 9.488146 -0.44691086 4.928065 -15.810622 19.93835 24.70404 5.0246754 5.375594 -4.5338883 18.08837 16.762001 -9.190038 -0.72753924 3.3374968 4.3549514 24.034079 -7.495085 -9.262297 18.47065 -15.445951 1.7136285 9.441913 4.8794107 -11.305261 5.527218 -0.21173152 4.9819093 21.494087 10.180228 22.427807 -6.5355287 -21.260374 2.3993971 -9.581393 -0.23600093 6.1911554 -2.617423 31.865824 9.995961 -13.553381 -0.8508227 10.214895 14.523309 8.221637 -0.7986123 -3.951555 0.40286404 13.601148 14.825347 -3.7525914 -2.2794206 -13.106362 2.1115217 -11.908767 0.06781447 0.2735031 -5.30194 2.1594024 -8.392822 4.0074434 -1.0015026 7.633813 6.4247513 3.6677399 7.643715 2.302665 6.9901915 2.2140346 1.073359 2.8817866 2.554628 1.3286097 -1.4636437 6.462568 16.200375 5.548962 -0.31340492 -2.6278448 1.2777205 -0.119795494 8.529746 2.5446937 -3.2650561 -8.665442 -4.452646 -6.3193054 9.924311 -1.268637 0.8198145 4.200573 -6.663026 -2.347273 -1.3028405 -0.48944932 10.758331 -4.792815 -11.29385 -11.200083 3.5070925 5.4393206 5.1706705 0.21501817 2.947185 3.0955822 1.8825655 -3.479183 1.3398205 11.578569 -1.1930829 -16.08236 -7.7129974 -4.383598 -1.1295307 -1.943428 -2.4958384 9.890077 3.1187973 2.8105054 -8.049909 -2.8855367 -4.5364623 4.6023474 3.9510758 -7.9122963 8.587902 7.3854947 10.008508 0.6369801 -16.319502 -6.7203283 5.956639 -9.390064 -5.6866617 1.6337168 -1.5221567 1.8862822 -3.2762952 7.942637 6.183233 12.158585 -1.7997026 1.3051783 -1.2742254 1.4282755 1.1413077 16.73566 14.841728 -2.4280207 -7.25103 8.106791 7.8474245 -1.0327969 -3.4266958 3.5588279 1.7316539 10.568133 -10.111563 -7.400351 -5.351795 14.470064 4.3332133 4.963896 -7.8636913 20.04504 -3.0134852 3.4171534 -17.843714 -2.9956598 -5.0131674 8.713267 4.0110664	Alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc is an aminotrisaccharide consisting of two rhamnose residues and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
45266532	7.503739 21.81171 6.86894 -10.253155 5.4951167 -28.464163 -6.5220246 16.67308 2.643118 14.375983 18.336094 -14.644976 -1.6584547 8.718034 6.2228703 -12.3243885 5.4109383 -1.2474825 -32.399612 14.2097225 -25.025116 -18.82889 -19.226952 -18.229593 -16.380829 6.868932 4.895649 19.09181 -8.288672 -17.492918 -3.6957088 -4.776926 2.2903938 15.188287 17.633522 9.106142 5.599897 18.7882 -0.23296334 7.8464065 -15.887441 0.40060574 -1.6233213 -8.571276 -18.5212 0.3615886 10.781544 -1.4421712 -5.8239956 7.950453 25.626568 -0.3765875 13.765393 11.484603 17.684523 -5.4599485 3.4425569 -4.3970957 -11.803287 -10.765553 5.6975026 -10.779041 9.017328 12.169832 -4.1280622 1.7658508 8.038351 0.86103904 5.469331 2.6395218 0.22018188 10.267003 -20.879675 6.4602966 -4.0146346 1.534668 -19.407928 7.3540673 6.19137 8.825259 -8.113612 -12.87915 -1.5670578 6.7680526 2.046265 -3.9640594 13.605365 8.813358 16.170723 -6.826164 -4.4755306 -3.150057 3.8816652 4.0896716 -8.805254 2.0990248 14.139548 -1.5061445 0.5547503 1.9579777 8.889338 7.4393373 -11.879896 -4.4527855 -2.03094 -4.5271463 0.17366056 -4.659698 7.9492097 21.090414 -18.85623 -8.596731 -14.213201 -2.199447 17.576668 -1.3950375 0.5896803 0.15044616 14.146594 13.368628 18.937986 -4.0511303 -27.07409 -1.3722914 14.042449 -24.232128 28.899107 19.091213 -0.56959367 18.122665 15.5288315 0.6796733 -20.114012 18.86706 25.28379 3.1236527 5.8703656 -3.9754152 27.193937 14.530244 -1.2745495 -6.538435 3.8206458 19.28182 31.314497 -24.473915 -2.470573 25.21635 -22.117079 3.8793216 18.182493 -1.1521971 -27.336111 0.88479793 -5.0833426 4.4741244 19.48775 19.321575 21.345634 -12.786894 -14.718959 3.0004048 -20.511961 -13.319635 9.556549 -15.24416 31.208158 11.803866 -19.34174 -2.042615 5.196921 11.026093 13.722292 -6.657354 3.0004148 -9.597047 25.568247 10.285874 -1.4271348 -8.679358 6.995541 -0.78987986 -9.3404 -2.5635252 12.734 0.8103131 -6.8565507 -0.26467264 3.2932038 0.56072354 18.834682 12.813876 2.1082387 -5.1818724 -11.550569 3.5359778 4.528164 -2.815196 -3.8333664 -3.6189084 -10.850188 -14.857134 11.7426605 19.277914 2.4557004 3.976726 4.505077 -2.361073 16.947536 15.729424 2.735669 4.9545975 -0.23522148 5.5812726 1.4675997 10.447864 -7.623796 7.6567 13.012811 -0.5949562 -1.1936272 -11.350548 -11.129398 6.6495633 -20.017366 -10.560501 -0.1529427 -0.08711066 -0.43753177 -2.8078587 -0.94064456 16.963165 -5.5333986 -7.151722 2.463568 1.9000006 16.934412 -5.6970615 -0.6103016 -4.2398458 8.929752 -1.1369721 -2.8081977 -8.089096 13.215996 -3.701046 3.2300944 -5.4580526 -6.161381 -0.6274996 14.949577 11.267421 6.6318445 -0.5507125 -5.479818 8.587704 7.2144194 -20.43812 -3.0462718 -5.9083967 -0.73750216 -9.441072 -3.2458112 -2.3282127 4.2305393 -3.8021934 4.131151 4.792933 10.671359 -5.170446 0.33680832 6.6913004 16.24919 3.876967 27.664337 1.4400526 1.8340083 -11.340542 -1.9719579 2.7546835 -0.15970343 -10.504297 -11.583231 3.1259665 15.59577 -9.682831 2.4450793 -7.719539 9.06415 -6.6926236 20.452265 1.8558731 16.539867 -8.928416 3.455701 -18.530888 -3.8068776 9.350687 7.3762503 9.363094	(R)-2-benzylsuccinyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (R)-2-benzylsuccinyl-CoA. It is a conjugate base of a (R)-2-benzylsuccinyl-CoA.
441439	-2.1451936 7.3566914 2.2528353 -4.094993 -3.6979358 -8.61036 -4.0906224 1.4395766 -1.21594 0.9518256 4.2914095 -6.720998 -3.725295 3.2115498 -0.1867636 0.85997343 -1.0224692 -2.2354553 -11.09697 4.1044126 -6.438045 -5.708561 -2.0485632 -4.9046807 -2.362936 3.4005697 1.8767534 3.0707407 -1.4197508 -7.0309296 2.1656523 -4.635344 -2.3826125 3.9890258 5.6648264 3.9399595 -2.5137298 4.6544423 -3.882459 1.9919099 -4.0214314 -1.5260608 -1.862646 -2.1469932 -2.8711584 1.577495 -0.33142054 4.725456 -1.9874778 7.1384406 4.227123 1.4057288 2.5255742 1.4149994 3.160618 0.48971027 3.4107862 4.3221188 -2.1779034 -2.8261166 0.11605376 -6.158974 5.787086 5.215281 -1.372628 -0.8904975 4.0774584 0.24079087 -3.332531 0.6835297 1.0969552 5.1963005 -3.049829 0.7492144 -3.8287392 -0.15412049 -3.2545967 2.3743918 1.0654533 2.6029897 -3.5706496 -3.4455914 0.55322284 2.0258918 3.0111969 -4.7404866 4.8226943 3.7281373 7.426365 0.51074374 -0.61269796 -4.7606916 -0.4993059 0.70661587 3.2628448 4.943075 -0.32175255 2.6274672 -2.9069128 0.87955755 4.2576556 0.53133667 -4.2702084 -4.6666594 1.3602314 -3.964095 -4.138856 7.2455654 -0.042918686 -0.40029484 -1.8666115 -4.233443 -3.3692205 -1.8557522 3.9799414 -2.7074955 -4.301967 2.9830105 2.8693526 4.030951 2.3349938 3.819587 -6.9681606 0.5805027 1.1800541 -2.0787597 4.063061 7.4887943 -3.69217 1.3299654 2.426055 3.8807414 -4.2558813 2.8003242 6.761919 -2.0815594 -1.9544919 -0.93219566 9.457622 0.086629115 -4.1871176 -0.97634244 0.76674706 3.6970224 7.485768 -6.924983 -0.72116053 3.3858552 -1.9403614 1.4551116 1.4368128 0.15966296 -8.182172 2.4908469 1.958181 1.7399412 4.6121774 4.7750516 6.3967094 -2.204843 -3.8733366 -0.45734277 -1.8435514 -3.2469099 2.2430127 1.5729299 8.294302 -1.7445202 -0.37018535 4.329914 0.38576013 6.131619 2.352288 -3.2502851 -3.930212 1.808425 8.341019 7.85203 -3.5358305 -6.7741017 -3.5048513 -1.7547138 -6.053051 2.93612 2.4362965 -0.59148675 1.6237342 -0.2597704 4.2543244 3.027969 2.734725 4.509691 0.38045007 -1.0082723 2.062324 2.7617497 2.029673 2.0224557 -0.32817197 -1.6554317 0.7061995 2.733703 3.3439944 1.8816148 4.724687 -0.67466146 -2.786811 -0.46769756 1.8483218 0.15933838 5.5634217 -1.1817154 -0.7372567 2.043001 -2.3177512 3.4924216 -2.4247444 1.3488046 4.6457987 -3.353952 -1.4370108 0.44215995 1.3612096 4.068154 -4.974741 -1.0724989 -2.8111389 3.253272 -3.7978096 4.314711 0.66564107 2.0638545 -1.0491946 0.8386264 3.4857414 -5.0946884 1.9320929 1.0394076 -5.2728314 -3.1242657 -0.63235795 -1.117368 2.005462 -2.0584583 7.944879 2.4484563 -3.3729675 -1.66703 -1.2874866 2.934607 4.4242525 2.6040041 0.33928192 4.8346786 1.244351 -2.693498 1.891669 -2.611855 -2.1493425 3.3079634 2.0874681 -2.829108 0.26413622 -0.66308165 0.56773245 1.4967127 3.0328684 0.31993562 5.014732 -4.0317516 2.9247828 -1.0884254 -5.7554502 -1.3498261 7.5994253 7.5521665 -1.6742961 -4.108232 1.434505 1.2450261 -0.49440312 1.228429 1.2394072 1.839559 8.785386 -1.3792214 -3.1494384 1.4776311 6.1334696 2.969244 2.3616664 -1.2582145 7.756028 -7.7050905 -1.3214418 -7.0948296 -3.9002059 0.62389386 3.4859731 2.9095101	Volemitol is a heptitol that is heptane-1,2,3,4,5,6,7-heptol that has R-configuration at positions 2, 3, 5 and 6. It has a role as a metabolite.
972	-0.8318846 2.7893124 -0.82993156 -2.156845 -2.7955341 -6.3283105 0.76381624 2.0262167 -1.7970805 1.3814964 0.37506828 -4.044938 0.52137774 -2.354621 -1.108111 -1.5294524 0.9700209 -0.22718352 -5.4228263 3.4106305 -2.7761755 -4.4474134 -0.37553352 -5.112876 -1.6142538 0.26211998 1.9834515 2.8046803 -2.3650966 -4.3525805 -1.9334496 -2.104968 0.86876494 4.4536233 1.2657048 3.938381 -0.89396405 3.9707592 1.142496 6.282394 -3.2010586 2.2668521 -0.10218685 -0.2675178 -4.4740996 0.9065757 0.12950037 1.1909485 -2.2027354 2.7558541 3.4649918 2.1195798 0.31765088 2.9363587 2.6536708 0.9592038 0.40597755 0.50544685 0.5114005 -1.3695924 0.27196914 -3.1850939 1.9879583 3.2781727 -4.3433185 2.8376572 3.295703 1.1636907 1.7607332 1.1767572 2.9142072 3.9027877 -3.7298818 -0.17192304 -2.0295887 -2.555402 -3.3994021 0.11703329 0.6729324 3.3961575 -3.296251 -3.616427 -1.2309868 3.2198796 2.6401129 -3.9130535 -2.3386388 2.7871168 1.9962792 0.9083232 -0.5047232 0.045613647 -0.24130452 4.1869435 -1.0602605 1.6130445 0.9168711 -2.5320528 -2.84396 -1.4072526 1.896105 -0.68133223 -3.3956351 -3.604213 -1.43599 -1.2985439 -3.7240005 0.3760174 -1.3712076 2.2239296 -0.36822084 -1.8982321 -3.4719949 -0.32137764 0.04853248 -0.9740773 1.7757812 3.7799525 0.76731205 2.8281038 0.14223073 0.08216438 -2.5081534 -2.3665583 -0.1289747 -1.3107276 5.261774 5.059874 -1.8551762 0.22480062 3.3928428 1.0160735 -4.522498 2.6730928 4.111548 0.18352045 -0.7817161 0.22702053 8.625864 0.24520044 -1.4772943 -0.38306382 -0.9895472 3.3595603 5.881514 -6.1723948 -2.240502 2.427282 -0.35355574 1.5181813 0.38431597 -1.4268798 -4.059054 0.416561 1.8397763 1.1798812 6.1227927 2.2984567 3.8283672 -0.6431123 -6.1779466 1.0275854 -0.24275437 -2.4435565 -0.8767496 -4.3548694 7.4029036 2.9663508 -3.6045222 0.28071818 -0.40426236 2.5849385 3.0927339 1.3549191 -0.40171945 -0.33006778 6.587755 4.777088 -3.056439 -4.4164786 3.0360508 -2.9036558 -5.37778 1.7344649 2.4396806 1.6065742 -4.03102 0.7284616 1.9969435 1.6450214 5.2771187 3.9431517 2.9580152 -1.779902 -1.6111302 0.7696098 4.481879 1.8861734 0.89507794 -1.7523559 -5.1992617 -0.26550138 0.81253844 3.8378935 -1.443667 -1.2369581 3.0031993 0.89677227 3.4107876 3.103834 1.7114158 0.7819876 0.912083 -0.8784412 4.8040743 -0.5067376 -4.522207 -2.3288972 4.515155 -0.013179479 -1.0666322 3.5941665 -3.7966874 3.6126928 -5.754596 0.8703291 -1.8201461 4.2527122 -3.0300536 2.2313347 1.4184419 2.5612257 -3.6800177 -1.1675106 0.8052857 0.9111728 2.1468477 -0.64009756 -3.2910955 -1.0919917 0.23596041 0.9848714 -1.0213627 0.20454559 1.026864 -4.2731857 -0.6462768 -0.089951396 -3.6553366 -1.0878007 5.049296 1.2904121 -2.400821 1.6511021 -1.5924242 -0.3776577 3.3253098 -1.5511353 0.6773155 -0.37264904 0.51417685 -4.721768 0.19016194 -1.6607429 -1.0451024 1.0050921 2.612143 -0.6780238 1.9854381 -3.0775342 -1.226438 0.98935723 2.5038745 3.6843338 2.9155004 0.4511701 -2.6095905 -2.0684206 -2.2238925 -1.1699462 -3.7383542 0.70100725 2.377367 -0.78869957 1.6969247 -1.1768906 1.3546139 0.30417526 1.7429523 -0.4292844 5.97188 -2.650208 2.4200792 -3.231412 -1.3871 -3.8169763 0.15264721 -0.9490059 4.79763 2.74654	Oxalosuccinic acid is a tricarboxylic acid consisting of 2-oxoglutaric acid having a further carboxy group at the 3-position. It is a substrate of the citric acid cycle. It has a role as a fundamental metabolite. It derives from a 2-oxoglutaric acid. It is a conjugate acid of an oxalatosuccinate(3-).
108201	0.684514 3.153854 -2.2511246 -2.5411754 -0.13281922 0.03527444 -4.8264465 2.1264973 -0.3565617 3.290001 5.820035 -3.464693 0.7406565 5.7602353 1.0839679 -2.6556854 3.961867 -0.45966285 -8.909981 1.3792263 -3.2805262 -2.242433 -0.4609201 -3.151514 -4.72003 -0.81946164 0.3005248 5.1378536 -0.9284599 -1.6539949 1.4809953 2.022848 2.87055 8.41785 3.7544205 4.2519255 2.5108557 0.459058 2.064365 -2.4908445 0.63975596 0.44115254 -2.3681767 -3.2565694 -2.5907698 -1.3275409 4.960326 -3.104844 0.74344164 3.8857443 2.4021306 0.76033694 4.3752866 2.1004274 2.7927399 4.16584 -0.52898455 -1.4437307 -3.32313 -2.457641 2.7172248 -1.5462632 3.4100842 3.6739285 -1.8479313 -2.8908691 2.0915005 3.1183465 -1.4996785 3.0394456 -0.15072703 1.755237 -6.805205 0.033519402 -0.94967055 2.727841 -2.8044705 2.2029827 4.740942 3.1872659 -1.3858094 -0.9793278 1.7492722 2.4303164 -1.0403972 -0.38925728 -0.04512942 1.2253399 3.9574242 -2.5809224 -3.0291333 -3.7860742 1.318832 1.9183491 0.34381178 3.0714977 0.49728984 2.356958 0.8918667 2.607786 1.2662709 -1.355149 -1.3092614 0.24972712 0.7516364 -0.763559 -1.3373679 2.588836 0.8625468 4.242663 -5.346967 -3.6815975 -5.1181393 -5.263896 2.5547867 -1.7743914 2.0555615 2.4705613 0.9416845 4.2328324 2.5803924 -2.912832 -3.2129982 -1.2722422 3.1679804 -1.9010152 8.494815 1.570099 -1.857976 5.572129 2.5579193 -1.1436918 -6.112473 2.882511 4.4333987 -0.17362684 -0.93874246 1.2876345 5.014561 3.310427 -3.1793642 -4.5198426 -0.892308 3.7416434 2.9911554 -5.1710424 -4.547919 4.9210434 -7.8029823 0.34632683 2.9390943 -1.1780354 -6.945862 2.5239136 -1.2684075 -1.0859458 2.0136771 1.5147866 1.0993464 -4.7786937 1.598044 -1.2500807 -6.2289677 -2.2500432 0.56748223 -1.7441124 5.971022 4.7143188 -0.46623683 -1.5760999 0.74619734 -1.2080758 3.2038865 -2.015728 2.154585 -2.832276 2.8556745 0.8122647 0.002390314 0.7505169 2.2469792 -2.252471 1.6225163 -0.30489403 3.4190886 -0.51410586 -1.2025963 1.8685273 0.89288735 -1.1880289 5.038317 -0.59714055 -1.8018899 -2.0460196 1.2865386 0.6973249 -2.9157147 -5.0575967 1.2684231 -1.2714815 2.8184488 -3.624832 1.7869065 1.7589226 -2.4855154 2.9101973 -1.9899452 -1.0572461 5.506289 -0.66785926 -0.56173956 5.8096457 3.3292477 5.773509 2.292237 5.322832 0.6603235 3.5599246 -2.0698175 2.0706651 2.401567 -10.343868 -2.7148283 0.27235967 -4.903923 -1.3384935 2.8512342 -6.2077885 3.2101312 -1.0217791 -1.3650547 4.12686 0.23831071 -2.4997149 0.40661559 3.0100334 2.6042423 -0.2642079 3.2251265 0.33428115 1.5777752 -1.8893158 0.85245967 -1.3956735 -0.69737345 1.8742534 2.9618735 0.1867226 -0.47773704 0.27917072 1.3382883 3.234582 4.9290686 1.6407917 -3.0739284 -0.21009284 1.4484389 -2.6984 1.9602401 -1.774382 -0.48223728 1.5297188 -4.509064 2.3411193 -1.8777635 0.20357807 -0.4837169 2.4252481 2.8357682 2.7509058 0.5402732 -0.02544681 2.1825535 1.929184 6.452997 -5.6199946 1.9399053 1.3585443 0.22281459 0.4261008 -2.932207 -2.68381 -0.95241123 2.8225234 1.9400457 -0.3054094 0.15376188 -1.0351913 1.2535944 -2.6884015 2.428718 -0.14147972 3.5465467 -4.1458244 -0.53341085 -3.971885 0.25916678 6.494338 -2.4294784 -1.5890301	Terbutylazine-desethyl is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a tert-butyl group at the amino nitrogen and a chloro group at position 6. It is metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine.
44123319	2.3828537 0.68549925 3.2207859 -3.4989672 -4.5659757 -5.603876 0.8784856 4.0987697 -0.975636 5.203033 1.9099231 -1.7579805 0.51526725 -2.987741 -2.3899922 -3.7967374 2.7914374 -0.08904009 -3.3920937 1.090496 -6.2703767 -4.7827806 -2.2290766 -7.5792165 -2.6284103 3.3337812 3.2427976 5.68564 -2.8120844 -4.5371513 -4.3290987 -4.343023 1.7489612 4.646893 2.3355777 2.3806846 1.1736436 6.3248153 -0.71994656 9.143641 -3.510614 -3.077282 2.0168343 -0.31481057 -4.6881123 2.184081 1.0318037 -0.2740036 -3.327369 0.75900245 5.280205 1.086995 4.56996 4.166012 4.1220775 1.7466543 2.5032256 -1.6490761 -0.99611497 -1.191405 2.3445942 -4.552635 0.48880503 3.170366 0.39973676 0.48336104 2.284938 -0.2591809 3.4569042 -1.6431326 2.2962034 2.6332078 -5.385283 0.30999905 -3.6903424 -1.3640956 -1.645654 -0.5115965 0.3551783 0.28069317 -2.3179443 -4.525112 -0.81484914 0.83758056 2.339328 -1.226309 -0.18442127 6.5828915 0.6808258 1.0068531 -1.0067784 3.1233253 -0.0030374005 1.828996 -2.632998 1.1742806 2.1448565 -0.70026815 -0.19954863 1.3209541 3.3642554 0.6414816 -1.9876302 -2.2513604 -5.423533 0.2679553 -1.1809607 0.2552183 2.391719 4.473988 -2.4128256 0.79716086 -4.5738583 -1.007091 0.964281 0.37999415 1.2389622 -0.38485014 2.3223622 2.7643814 5.430993 -1.4825809 -3.1724162 -2.7785482 -1.1337802 -4.2981052 3.5819592 5.1016836 0.2806297 3.458029 4.611785 -3.0487475 -4.124945 1.9153104 3.4909732 1.6728951 2.343449 0.4389764 9.377216 -0.6703179 -3.155951 0.19992273 0.8750061 5.998703 6.0877857 -8.158289 -1.3657444 4.538056 -1.428208 1.900762 0.77083653 -1.7031312 -4.848012 -0.20896207 -1.124052 1.8150089 4.3431587 3.5895963 5.8593407 0.8799504 -7.238311 2.6379597 -2.3028028 -4.862647 -0.07363205 -4.628096 5.061127 4.707109 -4.182161 2.7344675 1.3843403 3.3690338 1.3516136 2.0801866 1.2268655 -2.4230964 6.4311366 4.8735685 -1.9304476 -4.504996 5.573236 -1.1052299 -3.5160959 1.7153376 2.03341 -0.04099254 -3.6274164 2.9637823 1.2483159 4.0564747 5.7543373 6.481025 0.71346915 0.1685347 -3.2082345 3.3763385 3.1039774 2.0585175 0.42956293 -1.1742182 -6.6890807 -1.4908105 3.2358472 5.3985314 -1.8489357 -2.83976 2.451526 1.1633768 2.3043363 2.7024672 -0.45633978 0.21563388 0.61099136 -2.0125449 3.6537194 -1.1364875 -6.278763 -2.77417 4.3052025 1.394711 0.6136019 1.4866527 -4.295718 3.655394 -8.643192 -2.2626948 0.054514125 2.8365583 -2.6205971 0.2871294 1.1621544 2.5336933 -3.4251587 -1.7384505 1.4900365 1.1258883 6.1151395 -1.9565246 -1.2750486 0.26263008 3.1574197 -0.0562934 -1.8899499 -1.7978965 3.161624 -1.4519622 0.9293783 2.145321 -3.2775018 0.27193815 6.0445333 2.9393492 -0.8084527 2.5556138 -2.1558094 -0.08840785 4.3677797 -3.75641 -1.0615904 -2.1718607 2.3928096 -3.021532 1.311115 -1.9700302 0.6968893 0.9409415 0.83604246 -2.1572046 4.404683 -2.4490204 -2.5133395 1.8511906 6.7702312 5.962853 3.9546354 1.6956705 -0.4245146 -1.8072922 -3.787342 -2.1160316 -4.65385 -0.1142911 -4.096708 -4.4847207 3.870759 -1.5729058 0.88135475 -2.1336486 3.0274088 1.3041928 10.054635 1.3054465 4.4947844 -2.4252598 -0.8217815 -5.671391 0.39385402 3.0611482 7.565833 2.5249007	(2R)-trihomocitrate(3-) is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (2R)-trihomocitric acid; major species at pH 7.3. It is a conjugate base of a (2R)-trihomocitric acid.
45266603	7.2580876 18.96456 5.345826 -9.693899 3.7980962 -24.213348 -5.3036566 15.890948 5.064454 15.247104 19.065735 -13.500614 0.24082018 8.314125 7.548092 -12.5926895 6.115219 -2.382279 -32.684406 9.167845 -19.425682 -19.053743 -19.61029 -17.937113 -17.672752 5.4783406 5.710752 21.383121 -8.752652 -16.625904 -1.8179755 -1.8676172 3.364818 14.987832 20.938976 9.053998 4.233827 17.933607 1.3741872 4.115447 -10.738711 0.2788611 -4.1266356 -10.673592 -17.338625 2.5101945 8.085832 -0.45031026 -3.8900807 7.909187 24.03605 -3.804693 14.934467 12.663593 19.578243 -5.167747 1.9692374 -3.0884147 -9.582936 -14.088974 7.6112947 -11.180443 9.181375 14.639347 -5.977441 1.234496 9.141801 0.5144229 7.120893 1.445693 2.7001305 9.222109 -23.227428 6.975679 -3.355154 2.0594656 -21.186434 7.0587263 7.3634777 3.8343503 -10.118142 -10.839904 -3.2952323 8.090103 3.8805954 -3.0772889 11.508698 6.6858945 15.552097 -7.8623805 -5.1866927 -0.5746852 8.350151 4.2301965 -8.468722 0.09165542 17.187765 -2.159376 5.947123 1.5212007 10.67935 6.955299 -11.668719 -2.721888 -3.5799794 -2.1242268 0.20520507 -3.3685386 9.115666 21.43434 -18.66157 -4.509426 -14.809061 -3.5418909 14.202429 -1.6908749 -4.064113 1.743386 15.043711 15.564217 20.157759 -2.905432 -19.394314 0.83102554 11.581392 -26.56752 30.51055 17.335205 -2.8179755 22.135384 12.759229 0.45837784 -20.421463 20.171963 25.88902 1.7261851 6.7598057 0.51057905 31.074516 18.611639 -2.0518198 -6.5280128 2.9184947 18.647598 27.112713 -28.577408 -4.7288866 25.509335 -24.58063 2.626838 11.502764 1.3546264 -25.975258 3.5898287 -2.5052104 2.9680624 18.257887 22.23123 25.65377 -12.909123 -17.229975 3.9123259 -19.416891 -13.581311 9.321282 -12.286544 26.0064 14.691983 -21.066236 -0.8074685 7.9972496 15.341962 10.235978 -5.1636357 -0.56717706 -8.508936 25.519453 12.871945 0.3781507 -6.892386 1.5320563 -0.7795975 -10.083002 -3.4103048 12.544507 0.9602947 -5.4781637 -2.5726912 2.587291 -1.2001246 14.623274 15.28819 4.7246647 -3.8953037 -6.4949226 4.5559473 5.886466 -4.4622655 -2.5405996 0.056226186 -8.462495 -9.738074 11.488024 19.226023 1.3454458 3.5585787 4.5222125 -4.2780895 14.097501 13.185016 -0.026967838 3.9854085 -0.08586744 1.3845181 1.4161706 10.176184 -2.3147933 6.773289 13.9827795 0.35701263 -1.6734649 -5.0987988 -11.255377 7.826223 -17.923227 -7.977376 -3.8060753 1.1911979 1.2035779 -1.4340063 -1.3871717 14.267321 -7.2089276 -8.661371 3.113565 2.1220512 16.886608 -7.233396 -3.7917843 -7.4930716 7.725099 2.396103 -1.4605148 -8.140843 11.071477 -0.032311946 3.164439 -5.3903656 -4.777492 0.86415756 13.866752 7.060291 6.4108715 0.2627775 -2.4251854 7.180355 5.870035 -19.708021 -4.446499 -4.8138623 -2.0923915 -11.446168 -4.2242393 -2.5996637 5.8910437 -0.8691187 6.6504436 6.6131244 10.833145 -6.800964 -1.3549112 5.188308 16.042196 1.5959957 21.620735 5.4472113 -0.25900233 -11.1697 1.3155195 4.2405677 -1.5461578 -2.8012462 -10.895646 -0.10901673 14.2549305 -9.620027 -0.89664036 -7.37487 10.164512 -2.6048443 19.709654 1.7376502 15.572638 -5.419095 3.0661707 -18.648329 -3.1267457 10.560258 6.801945 7.5715294	Cis-geranoyl-CoA(4-) is tetraanion of geranoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a cis-geranoyl-CoA.
129320436	6.664273 3.0026674 -4.4023705 -1.3274249 -4.0333085 0.7814232 -7.0337706 -0.06370044 0.74959135 7.138543 6.4332347 -4.5940905 1.5953424 14.964176 4.6344943 -0.42548382 9.717127 -2.447118 -4.5568347 6.0293865 -4.7377353 -7.327475 -7.408014 0.5335718 -4.7894897 2.4808776 -1.2661214 12.686554 -0.94660974 -6.123065 0.8709769 0.19575058 -1.0635247 5.379529 7.451406 0.8714118 1.0451206 2.9432442 -4.3350377 -0.09719671 -3.5983675 3.5616014 13.24799 -2.6558697 0.1392455 -3.3878365 3.6944344 -4.467205 -1.4117297 2.9275014 5.098507 -5.9192786 3.4487138 0.20990062 0.66435385 6.603554 -0.30347764 3.7375805 -1.6337434 0.8701631 5.6575327 -5.235492 -3.9670873 7.642874 -2.4033842 -2.6925123 -0.6046413 4.58578 -1.1873921 -1.3999877 -1.5488176 0.82243186 -3.4419582 -4.9683003 4.4990673 -2.7277436 1.2855399 7.480259 6.1324134 5.0815997 -1.0611324 -1.0021086 2.0935693 7.1873126 1.8002046 -4.3099537 1.8893344 -6.4387617 12.254189 -5.3503094 1.6982719 -1.0222881 -2.7397861 1.4953032 -0.51049066 6.1994634 -1.839565 2.2366073 -6.03989 -1.0151227 -0.51127094 -11.681543 -4.339342 0.72318065 3.8493953 2.5429468 -3.9291055 -7.8305273 -2.3187664 4.462799 -5.17938 3.132604 0.09921521 -1.858839 4.7479057 -3.24766 1.2291385 -2.8415227 4.1551275 6.8180294 2.0320659 2.880831 -0.64922786 -1.3783921 7.715929 -8.644528 6.5461745 0.54035467 -1.081882 8.430641 3.5706182 2.7577186 -8.995676 -0.040958583 6.125219 4.173318 2.3802052 3.8729172 6.134104 7.9343367 -4.1244597 -0.21244386 -1.4296048 3.8079286 -0.7764278 -5.8796806 -4.910077 2.2161915 -3.4513445 0.009000279 -5.635354 -4.7329693 -6.9909935 1.9862473 3.0502844 -3.5351155 1.7763443 3.9231048 2.4792886 -3.8209682 -1.7791796 1.3937342 -5.9578414 -3.0038462 -6.657911 0.4459055 1.8504372 1.8435931 -3.3228064 -2.873411 0.40002775 3.0404763 -0.4609931 2.2078357 -1.5904262 -2.1977055 -3.6054492 5.7756763 0.044560485 3.053554 0.60828364 4.9775386 -4.0031824 -1.1232429 4.2521863 -1.3214126 -7.302081 4.1163282 -1.1372651 2.6247108 6.0804825 2.9105012 2.531338 -5.193608 1.1438206 -0.8797197 3.9846942 -2.695619 1.2807934 1.8028297 3.9459052 -1.7296265 4.8654895 5.6265388 1.0827286 4.151812 4.211547 -2.9485984 2.6016054 4.667997 0.43404478 1.1463873 -3.1833496 -2.5065565 2.820861 0.943063 0.07561372 -1.3900673 -1.3672684 0.0754095 5.2372527 -4.8518553 -4.28063 -1.438695 -0.876127 -6.432186 1.5368283 -0.090426445 1.5614122 1.4823093 0.9939576 1.3432853 6.0069385 -6.345137 3.2793727 2.663592 1.709863 -0.151438 0.5146595 -8.120775 -4.1058836 -1.6525742 -4.2893095 1.8460189 -6.9348674 -2.2235012 2.1402533 4.72691 -2.7372408 -5.257259 -1.2687114 4.275998 2.2071247 -0.6554611 -0.5231892 4.557639 5.2585597 -2.1435452 3.200615 -2.7614753 -7.100233 3.283444 -7.533149 -0.60092103 -8.176721 -4.878095 1.1532518 -1.4075621 1.7062691 0.6070426 0.5690253 0.01804617 -2.926348 9.442009 2.2370973 -7.86825 0.82201636 3.6814308 -2.0145776 -5.86779 -10.332706 -2.043105 -2.3936994 2.9012306 1.034996 -6.2105827 -7.553695 1.7070314 4.457896 3.743962 1.4573224 0.42088008 8.130642 2.3340194 -4.291541 -9.220608 2.4027045 -1.2534 -2.2320685 4.644234	(3E,7E)-dolathalia-3,7,11-triene is a bicyclic diterpene consisting of 2,3,5,6,9,10,13,13a-octahydro-1H-benzo[11]annulene carrying five methyl substituents at positions 3, 3, 7, 11 and 13a. It has a role as a plant metabolite. It is a diterpene, a carbobicyclic compound and a polycyclic olefin.
70697781	1.6601441 7.0258355 1.1616478 -6.8065915 -0.13920641 -6.426002 -4.320899 4.0509896 -5.947396 3.7345145 5.724679 -9.628526 0.23955725 0.5432912 -1.1335675 -2.8529553 -0.7977729 2.4453561 -11.251023 2.2198677 -5.8849807 -4.7572527 -1.3182397 -10.272666 -3.5359619 6.652419 1.7582643 7.744192 -4.90203 -6.1023436 1.4426495 -4.46686 -2.0595253 5.5558004 8.836997 5.624277 -4.15143 9.36328 -3.621419 5.167383 -1.5449914 -7.2713075 -1.0704548 -1.5147333 -8.899719 1.2628751 -2.203745 3.7148123 -1.7636976 6.823885 5.892536 3.2431307 4.60083 4.0015755 3.197494 -4.731193 2.2810042 0.68952566 -0.15830037 -4.6321445 -1.5805889 -10.215426 3.9308598 11.190683 2.8972714 0.94249856 1.9292886 -0.29690522 0.5712981 -2.4432323 1.2031231 0.8760636 -4.9615083 3.368018 -2.9091961 1.8954136 -2.0159533 6.1970773 1.7763957 2.276664 -6.9601126 -1.0800861 1.7611995 6.6123867 2.464682 -2.866872 3.7800612 2.311901 11.514893 -4.2384877 1.6442767 1.6562426 3.7722373 -1.6680562 1.2939856 2.355 -0.61901444 0.9934166 1.4097433 4.8917966 5.5847898 3.531442 -5.08666 -3.0344002 -4.324212 2.6436572 -1.3608654 4.833356 2.06669 5.993797 -5.217311 0.7660972 -8.235387 -2.4825249 2.138718 -1.8667884 -3.6650162 4.56393 5.8997774 8.924785 9.067646 3.8417654 -6.0054455 1.1398507 2.8811905 -11.05255 6.8863864 11.246481 -2.8576121 3.8671854 9.94076 -3.4367957 -3.502966 2.940592 7.2433453 -4.217283 1.3804883 1.8001295 12.803209 -1.2276775 -4.9282312 0.73297894 2.0833538 5.527451 9.847405 -12.844928 -3.4834785 8.182797 -6.7350535 1.4151807 1.6372402 -1.0029585 -8.638628 3.9234784 -2.75701 2.3474612 4.563372 9.129259 11.384688 -1.4205613 -7.482342 2.6971505 -3.2027934 -6.413721 6.061443 0.65547615 6.7728696 5.3652897 -2.2757084 5.844824 0.92929286 9.110401 -0.67070186 -0.38692683 -3.163664 0.13330348 12.627743 6.128557 -9.576412 -11.831664 0.19480269 0.33663028 -6.4130282 1.1717825 7.2446537 3.7821147 -0.7880193 -1.0763745 6.587466 7.540343 2.7430086 10.729682 -2.1722744 -2.2293026 1.0410888 3.5501657 2.0881112 4.553427 3.8451989 0.2597416 -2.3064907 0.38115948 3.295035 1.671493 4.126755 -5.147607 -0.5178781 -1.7545239 2.3088586 0.026327401 -0.48107907 0.12290034 3.3021693 -5.956866 -0.6742023 0.36769304 -3.8810124 -1.2511504 7.088256 -4.3262944 -2.8681116 3.874695 -2.4829485 5.0333657 -15.231052 1.6008068 -6.565783 0.8659391 -5.549077 7.1015215 0.97530425 2.0575724 -3.1099198 -3.410976 3.1754656 -2.0945406 8.319846 -0.4265367 -5.2387433 -2.5526485 -1.8568696 -2.7131162 3.2805636 -3.1520107 5.3818545 3.661143 -1.9798491 -2.9503927 -4.0567503 6.651351 6.305146 0.8766461 -0.40830985 4.39016 1.9190255 -4.0034337 6.1844797 -5.4272623 -5.6403484 -1.2138405 2.2263517 -4.6169076 -1.2099649 -2.8360486 5.2871647 2.0078201 4.237891 -3.1656435 7.2380314 -3.2974682 -2.6189845 -2.8195846 -1.9983431 -0.11104576 3.9883997 9.91102 -1.8136177 -2.4169922 6.012535 -3.1005008 -4.819895 0.5802149 -1.6961353 0.41223666 9.229042 2.4115038 -0.6847766 -0.31657472 6.837151 4.719133 6.074791 1.2335174 6.789486 -3.6363287 1.2674639 -7.422843 2.2568827 0.77712536 2.656249 3.4748683	Halisphingosine A is a sphingoid that is octadec-7-ene substituted by an amino group at position 2 and hydroxy groups at positions 1, 3 and 6 (the 2R,3R,6R,7Z stereoisomer). It is isolated from the marine sponge Haliclona. It has a role as a metabolite. It is a sphingoid and an amino alcohol.
5460780	0.37442583 1.1866426 -0.22464827 -2.3377717 -3.011565 -3.511294 -0.2625463 0.016134536 -1.2899107 0.004548274 1.7370446 -3.6988935 0.17317882 -0.07076921 -1.7634835 -1.3728772 -1.8390634 -1.2004951 -3.0527463 1.3353113 -4.023928 -2.7789311 -1.4348974 -2.152045 -1.9222246 0.75240356 0.31377488 1.777539 -0.38735902 -2.3542757 0.1937809 -2.3026388 -0.40101707 2.2914026 3.0090976 0.93338436 -1.1731342 0.8436989 -0.6274474 3.435713 -0.93631923 -0.64225876 -0.7644699 -1.2036706 -2.1954558 0.3239473 0.32919672 0.59218574 -0.993009 1.474833 3.192422 0.58263344 -0.2183547 1.3497063 1.2107108 0.68299663 2.0208213 -0.3357644 -0.913021 -1.3711712 -0.77026516 -2.166003 1.9597348 2.8148441 -1.8116933 1.5331815 2.5461826 1.8760854 -0.3930149 -0.5394958 0.185318 3.286323 -3.6914177 -2.149695 -2.0155365 -0.81344384 -1.9389236 0.49567768 -0.13375571 3.2213535 -1.6903409 -0.76676726 -1.2945058 2.0270047 1.2983004 -2.1736348 -0.11324011 1.6284249 1.8562735 0.3193203 -1.437692 -0.8757896 -1.4154861 0.94455314 -1.7967705 2.8405337 0.36608028 0.97205985 -2.0751696 0.3411603 1.777318 -0.65462625 -0.6288445 -0.7379218 -0.6336054 -1.6747034 -1.0747058 -0.3055762 -1.2467123 0.5501293 -0.5469133 -2.7915614 -2.265981 0.4053665 1.478714 -0.3674958 2.0282998 1.0528146 1.5413826 1.5837322 1.1019195 -0.64915353 -1.821982 0.24702159 -0.0021860516 -1.935131 3.2677248 3.477605 0.08258151 -0.9716686 3.585001 -0.4173719 -2.512574 0.7038673 1.5801122 0.08275983 -0.5648839 0.35784054 4.0015297 -0.8521031 -0.9406141 -0.5584922 -0.7538492 1.6592352 2.757048 -3.2984521 -0.5451931 1.2011777 -0.22551927 -0.26747566 -0.6062995 -0.5367731 -3.3496492 0.6974797 0.92594206 -0.37526768 1.4950604 0.91487074 0.72358197 -0.97934276 -1.1651444 0.46841085 -0.017709568 -3.026577 -0.3809591 -2.4675128 2.5934484 1.5185573 -0.97315955 0.08722919 -1.2953943 2.709501 0.15593603 0.9328883 -0.57072973 -1.7561959 2.71583 2.2935274 -1.9810289 -4.5376687 2.1936874 -0.1995925 -1.6361794 0.54633707 1.607416 0.28737763 -1.5007236 1.1975075 1.5084103 2.4072616 2.4632206 2.8968818 0.93749696 -2.0040412 -0.640019 -0.6321207 1.2813147 1.2600303 0.277392 -1.034012 -1.6654861 0.6464531 1.1111014 1.6408072 -0.28825012 -0.29268873 1.8507606 0.3183216 1.6641986 0.59869325 0.5485156 -1.3763204 -1.1925855 1.2651689 0.57040477 1.4337435 -1.4101312 0.37895873 0.90111876 0.9196598 -0.4970244 -0.61041015 -1.6764269 0.43138564 -3.9081728 -0.12208769 -1.0665015 0.043347895 -2.4717255 1.9027486 0.4768876 3.1582966 -2.055183 -1.4169031 2.258595 -0.15765902 1.425941 -0.7847252 0.32486984 -0.296611 0.078972876 1.1590542 0.5786073 -0.19186474 0.6694951 -0.85364723 -1.1164389 0.51755464 -1.4010514 -0.4918192 1.8343903 0.87532836 -0.66081285 1.6365899 -0.91505206 0.6190264 1.1734277 -0.98639274 1.0913417 0.8981524 0.19807789 -0.73846763 -0.13071683 1.006171 0.86523396 1.4755268 1.1344156 0.76743805 1.816495 -1.2332649 -0.5405802 -0.7597402 0.82582027 1.5072842 2.7005672 -0.76671463 1.9234661 0.26249206 -1.1957778 -1.2758754 -1.5904433 -0.63088393 -1.4069233 1.022754 2.4841924 -0.43003923 -0.29157308 0.5856127 0.806505 -0.6317625 4.4146037 0.2336039 1.9672761 -3.5066566 -1.7803386 -3.2567139 -1.7604495 0.28814092 1.056397 0.5031986	D-valinate is the D-enantiomer of valinate. It has a role as a plant metabolite. It is a conjugate base of a D-valine. It is an enantiomer of a L-valinate.
3084224	-4.8349786 2.8161938 -2.9867034 -1.4250524 -0.05037084 -7.098272 -8.267669 0.48490262 0.6384476 0.32164532 8.533466 -10.039266 -0.17733373 14.791953 7.4208264 -0.5150292 4.6053076 2.487054 -13.06781 6.4067745 -2.0920777 -4.823797 -0.524488 -4.3717856 -1.1411123 -1.0432642 -4.5531745 10.529491 -1.2055712 -3.584764 3.5729425 -1.6358455 5.566516 4.6871095 1.6587237 5.1481147 -0.33317548 2.5708957 1.3444809 -4.472442 -1.0695494 3.3780653 -1.1630187 -7.1722803 4.3993645 -7.338519 10.149275 -7.8881884 2.5149071 4.403098 7.008289 -4.0282936 5.4169774 6.0114384 -1.1443328 2.1586928 -6.710405 -4.1840725 -5.082795 -2.08032 -2.6115046 -2.22651 -5.1751347 4.331813 -1.8645799 -3.434076 2.4027574 2.644094 -1.2108722 5.7040668 1.9910873 -1.5442189 0.24738039 -0.28216267 -2.0478165 -1.7980134 -9.2364645 13.936299 10.581696 9.602982 -0.034191802 -4.041381 2.210456 1.2638875 0.37775344 -0.5819346 -0.62039447 -7.1171646 12.89591 -4.998633 -4.459062 -5.948366 -0.76843673 -1.6442441 0.78625816 2.924496 1.7919753 1.061251 -2.370678 -0.057385907 -2.1491776 -9.737398 -7.946394 -4.2946663 6.0096416 3.0961478 0.59494793 -7.3793097 2.6816628 2.3125544 -3.9336329 -2.3515837 -4.479706 -1.3892968 10.097493 -3.5096884 0.18970467 -0.16086799 5.1032114 6.108023 5.553457 -0.5005494 -4.88138 0.32250836 10.619388 -9.542782 9.078217 6.4307 -4.6794615 2.7259536 2.9902945 2.0125525 -10.126356 1.2040447 12.805077 7.013063 -0.3328541 -3.7836225 2.8740401 10.549652 -3.8316991 -1.5257481 -3.747888 4.57821 7.41092 -7.1753864 -2.527004 -0.99678236 -8.325457 0.7963256 8.440452 -2.9743447 -15.847438 3.474651 -1.9146531 1.6139584 6.8593783 -1.0210418 -0.11006798 -9.341811 -3.6389666 0.43342155 -3.8265927 -2.3884802 9.413313 -5.173959 10.031285 5.5863523 -2.1067755 -5.1865225 0.621978 0.14861226 6.5625567 -2.9933047 1.7476276 -2.785225 3.1991935 2.31637 -3.3392544 3.948753 3.9383674 -0.38846207 -7.2628584 -4.8483334 4.6315913 -2.136464 -6.9020667 5.682549 -0.08019791 1.187676 4.688541 -3.304566 0.93678343 -0.05016461 -5.984219 -3.2433388 3.6727743 -4.5959907 -0.45675647 -1.045672 4.4655457 -7.156765 2.5008035 3.8973186 0.94987637 2.93487 -1.9662919 -3.321917 5.1965795 2.4581025 -1.0284691 7.553357 2.4062831 0.44124377 5.7633843 3.430484 1.003425 5.4510145 -3.5933113 -1.1074873 5.246722 -11.878038 -6.893972 -3.4715307 -6.0473833 -2.827669 9.095095 -4.996374 3.8832872 -6.415946 3.4394846 10.092054 4.432387 -4.1939363 -0.83586144 1.5313921 -2.9811232 1.9080338 1.0832725 -2.511953 -0.7696545 -9.749618 -8.202145 0.20532684 1.744446 -3.4434416 6.949967 0.4776021 -5.2765694 -1.4216123 2.6087723 6.0875883 8.540585 -0.86462665 -4.8346987 -0.7404107 3.4167278 -5.900721 0.814043 -8.613654 -1.5932735 -7.1511297 -6.1319766 6.6047583 -7.6123815 0.33866856 -3.3795338 1.4191234 0.098056786 5.9750047 2.6969054 -4.502943 2.137484 11.021119 13.472721 -4.4724607 5.383185 4.8641305 1.0579922 -2.2654257 -12.665984 -7.492339 -7.885564 10.53604 7.064515 -6.1806855 3.564941 -1.309597 7.510947 -1.0825946 0.5966716 2.2851868 8.304235 -4.1325455 3.6744251 -5.6628304 0.5468919 -1.1392155 1.4736869 8.1879835	Oxonantenine is an oxoaporphine alkaloid isolated from Annona glabra and has been shown to exhibit acetylcholinesterase inhibitory activity. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic heteropentacyclic compound, an oxacycle, an aromatic ether, an alkaloid antibiotic and an oxoaporphine alkaloid. It derives from an aporphine.
91859666	-4.956356 8.111125 5.012676 -1.4075849 0.6082785 -25.615892 3.3619864 -0.65539545 15.083271 6.551408 0.10824731 -6.486123 -11.610266 6.0927653 6.2101197 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366785 -15.047812 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963482 -8.537881 3.5201426 -3.166449 4.0995336 11.654039 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.83428746 -13.337427 6.0249066 -2.0362947 1.4981014 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.357178 9.783368 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.7517495 13.490626 -4.584091 -3.7552876 6.6704764 -9.2943125 2.68509 6.6582565 -8.997617 0.8906677 6.90243 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957154 4.747697 -0.79038656 -8.881934 -22.732826 13.487686 -0.31028917 2.8236701 -13.293354 -9.887863 -8.037347 4.2487574 7.9410944 -3.8129115 11.709257 3.644156 11.226465 -3.7008882 -1.9309231 0.49266824 -0.3122953 6.442786 -2.9663703 -5.651946 11.8098545 3.638749 -0.53201485 -4.7816215 12.958442 -0.9578761 -18.37681 -1.1677315 11.124529 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.615937 3.939273 -2.3972685 18.63549 -12.817228 -5.1573186 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729334 -24.354027 21.824532 11.18357 -15.60464 11.257681 0.5457123 7.1940475 -17.730225 22.747013 26.90091 5.0258827 5.823395 -4.6629076 22.806747 17.912113 -10.264707 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.33724 -13.343933 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.627548 -5.8007345 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.67499 -15.675987 0.27128237 10.221562 14.771435 11.504003 -2.3691034 -4.4036617 -0.15077193 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359288 -12.779517 1.0429627 1.383408 -4.340349 3.0244102 -10.0503645 5.018941 -0.65269923 9.544186 6.772223 3.7283998 8.288073 0.8703673 9.529584 3.0175486 1.7790236 3.1550963 3.242601 0.3147776 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.6065607 0.8984368 -0.24386144 10.032387 2.6191208 -3.27968 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291814 6.8063073 -7.090293 -2.4803095 0.6269701 -2.473406 13.039025 -5.8961697 -11.714988 -12.208285 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601084 2.405508 -8.785032 -4.2295365 -2.2563262 5.117707 4.639448 -8.071118 7.3378763 7.558364 10.061698 0.7078283 -18.551647 -7.8686614 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.51759 0.6351226 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350577 -2.4357896 3.9907255 0.69037354 13.142957 -12.096895 -7.1040807 -4.105922 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.035412 -3.535273 -4.255344 11.556312 5.516659	Beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-beta-D-Galp and a beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc.
16109794	3.231635 6.974445 1.1058372 -6.1671553 -7.0136566 -9.186544 -5.273991 2.6250503 4.2025642 9.914453 4.7434225 -3.8453882 0.5517372 8.922542 3.0835438 -2.5410862 12.7262745 -4.461845 -17.105377 5.594328 -3.23691 -15.799454 -8.331926 -4.0692844 -10.733075 -0.9915442 2.5375829 14.723624 -1.0130188 -8.010571 1.5172894 -3.6465826 -2.7348983 8.049402 14.843404 -0.34491414 -2.1904287 11.902921 -0.71279323 0.8534381 -5.059573 4.9782863 7.0576787 -5.2987947 -4.575072 -5.342683 -1.3104665 2.3748214 -0.74541974 12.112864 10.693363 -6.6449313 8.799147 2.7512093 9.519191 3.7018278 -3.7769673 5.4807057 -2.5028632 -0.67801684 4.842064 -7.870909 -2.0977957 16.29845 -4.8939323 2.532615 4.5163317 0.29316717 7.702926 -5.259208 -2.00075 6.082439 -13.084743 3.369153 0.3579281 -3.3495033 -14.2554865 11.558562 3.333178 8.277922 -9.87416 -1.8602092 -0.27203923 8.511982 3.1432045 -4.976529 5.1328626 -2.0641208 13.221279 -4.4264894 -0.41261858 4.6825857 0.7437827 4.994918 -3.2771108 -0.3412079 7.822842 2.0016437 -0.67582643 -5.271575 7.0961547 -6.4276404 -10.845947 -2.0546913 0.95058763 6.2706017 -2.8143785 -11.298839 -1.1542398 9.424611 -6.3535333 1.8386493 -3.128787 -1.1038277 6.9310718 -4.801443 -0.54042375 3.9401479 9.555436 8.626362 6.1181626 1.3300056 -2.8406417 -4.360468 7.4458866 -19.133068 13.408723 6.6235514 -5.108404 9.7133875 5.7877693 -0.2006017 -14.530748 10.38873 16.697351 4.561733 2.1327991 0.69525224 17.104673 11.749037 -6.907361 -0.6418017 -3.0319374 3.9612694 12.278178 -15.942033 -5.242395 8.604256 -12.552744 1.9731085 -0.8618813 1.3556006 -14.7055435 5.0355706 4.7414026 0.4708557 10.012962 11.724165 17.032055 -7.2178893 -15.60136 4.9848933 -3.3689158 -7.925501 -2.8825984 -0.65371096 16.048319 10.497027 -14.4917 1.6452281 6.168977 13.544544 0.47194627 4.127382 -4.1407022 -3.6472433 9.50017 10.717009 -3.8894193 -3.6311295 -0.93771636 2.0252604 -10.10493 0.5179178 6.113374 -3.1607773 -11.244139 1.2155511 3.0072434 2.8390427 9.332067 9.871499 2.382772 -0.22912101 5.068053 -0.39191538 10.305565 1.5490156 3.2709765 5.7621384 -3.114163 -2.2545583 6.3117113 11.8512335 0.15388112 -1.161315 5.6104994 1.0287402 5.6896734 8.717681 -0.053753525 -0.5298613 -3.8222067 -10.610377 0.010307729 3.5038047 -3.1128798 -2.7300222 8.300362 0.3361252 0.18314981 3.1365683 -6.8018036 8.049368 -10.130846 -2.8196926 -6.9501567 6.3153257 1.5275658 5.362815 3.9095373 3.281333 2.7201796 -7.390053 1.8936644 4.1695104 10.150109 -2.1262 -9.176889 -8.097663 -3.0551708 4.1443353 -0.9161232 -1.931867 0.6556761 -2.3244517 -0.97470826 -0.28397995 -5.122574 -4.071225 3.146808 3.0908144 -6.9404516 1.3557305 4.6277137 6.0616117 4.6240387 -8.334763 -0.5077846 1.9301854 -5.442589 -3.042231 -2.8336842 -6.2597914 -2.705504 -0.24896704 1.7589289 -0.46233276 6.275202 -3.909348 -2.6168203 -3.6183245 0.9664792 8.250579 6.913881 1.5619419 -2.448851 0.8898668 3.5646925 -1.6561598 -12.470384 -1.7834989 -3.0108879 2.9995368 3.0790849 -6.150363 -5.3798776 -5.8018923 9.46169 5.15559 7.832564 -1.7169178 17.91772 2.1528056 -1.6853838 -16.584852 3.35115 -3.2034538 3.5414236 8.645855	Caseanigrescen B is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a secondary alcohol and a diol.
614	1.6103668 1.7354854 -1.0274724 -0.35236043 -2.03607 -1.4548918 -0.6205799 -0.36967152 -0.87944776 0.5717394 0.017861903 -0.8758817 -0.822476 0.21090946 -1.1743944 1.3513185 2.2466986 0.7979698 -0.54363036 2.4864955 -2.3973596 -0.46707666 -1.4337409 -2.1187608 -1.444662 0.83579004 0.114953965 2.0449471 -0.86875224 0.5835171 0.36235166 1.370863 1.4528838 2.4846685 2.3490505 0.14480348 -0.7880095 -0.19442186 0.49026918 1.0870439 -1.8124107 1.4851631 1.2552087 0.36414647 -0.047204226 0.007667914 0.26986817 -0.1970097 -1.0716243 0.9137532 0.92325735 -0.17790043 -0.11284601 0.6468084 0.46736512 1.8318329 0.41681623 1.3650742 -1.4457401 -0.2138765 0.9406502 -1.0004268 0.2719703 2.4065137 -1.4215277 0.38478833 0.0023891926 2.0008764 0.9179404 -0.97566956 -0.1671027 2.8791225 -1.6603342 -2.1887882 0.81902575 -2.8671186 -1.4567542 2.6648011 1.8970479 1.6220498 -1.5199528 -2.394017 -0.40700716 2.6075735 2.666877 -2.282118 0.08408414 -0.20356923 3.4753149 -1.5196791 0.3660627 -0.61013216 -1.6294987 2.4268072 -1.7017248 1.9957377 -1.3601801 -0.89719117 -1.1604584 -0.46452117 1.2423165 -3.1574507 -2.653769 -0.8680837 2.4743671 -0.01900835 -2.5852296 -1.4731686 -1.742724 2.5781028 -0.7691599 -0.36657456 0.34920102 0.41370803 2.1923382 -3.1034505 0.37527043 0.8975869 1.7122406 1.8080724 -0.35789776 0.45054162 -2.5537632 -1.7671274 2.7103631 -2.694181 4.359413 1.5346934 -0.5913981 2.1545634 1.356727 0.69884056 -4.1371856 2.807041 4.278073 0.6237991 2.088517 0.6536418 3.1686513 2.1631935 -0.77135754 -1.1481085 1.0175941 2.9566743 1.6015004 -1.7068579 -1.8133397 3.4595232 -0.74561805 1.3679972 -0.92704177 0.5844401 -1.4319435 -0.41375348 0.3469038 -0.6938555 3.2391255 0.6026746 2.1905434 -1.9267151 -3.0855877 -0.16128786 -3.3007908 -0.63171995 -1.666005 -2.686759 4.5623875 1.6046649 -0.83086485 -1.0705717 -1.4386644 0.4501863 1.759397 -0.5095628 -0.22695762 -0.26499516 0.3219173 3.1064072 -1.1779782 0.72351974 0.5888484 0.13459243 -2.6785097 0.6591534 2.3433826 -1.0370301 0.35227773 -0.58390844 0.31968272 0.554606 3.58419 2.0703983 2.7361088 -1.4823163 -1.8405689 0.90291524 1.7451086 -0.06952782 -0.002048593 0.009770665 0.53212297 -0.3165354 1.6079786 2.603736 0.26981196 1.5756247 1.1814382 0.86136657 -0.5922436 2.7758493 1.2612824 -0.013067369 0.043331172 -0.109393924 3.552338 1.0027282 -0.679775 -3.2380726 -0.596939 0.66771173 2.0520384 -1.1612916 -1.5661112 -0.5725585 -1.0263568 -2.1532602 -0.79746 0.10440743 -1.5424074 0.97233236 -1.7323174 -0.1985799 0.33680698 -0.032622404 0.4871173 1.5935588 0.52309406 1.0051638 -0.21179774 -0.9083634 -0.2460745 -2.4162297 -2.236761 0.96783936 -1.7852811 -1.3086126 1.3195475 1.331329 -1.2317883 -0.18225713 2.6832047 0.8697806 -0.36818883 0.9690658 -0.7346546 2.1726875 2.6699023 -3.4971688 0.632522 -0.8060908 -3.2678356 -0.09720689 -1.6636772 0.6054157 -3.0524735 -1.358022 0.411886 -0.63499665 2.900097 0.72185636 -0.74418664 0.74209464 -0.025556177 1.5574893 1.9220554 -1.2311323 -1.6271303 -1.7989444 -2.075363 -1.4110136 -2.8547044 -1.3741901 -0.412139 -0.25132287 0.23716882 -3.0528505 -1.3445455 -0.50760156 2.1458924 0.057131566 1.9205873 -2.646431 2.8725486 -0.35367277 -0.8400608 -3.1191068 0.43122253 -1.9867702 1.0663768 1.6163051	Proline is an alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2. It has a role as a human metabolite and a Daphnia magna metabolite. It is an alpha-amino acid and a member of pyrrolidines. It is a conjugate base of a prolinium. It is a conjugate acid of a prolinate.
9877306	8.84572 26.571905 9.581011 -26.669683 11.262909 -38.765522 -6.2571487 26.335257 -11.20594 16.731213 22.212952 -37.75407 -2.6814327 -9.6728525 -4.4467916 -17.651524 -0.45329243 13.647254 -54.77271 12.622235 -31.15796 -31.329912 -8.183696 -51.71714 -18.114939 26.372314 5.588437 37.615124 -23.395727 -26.700743 5.8536844 -20.735933 -4.6740294 30.371485 39.184353 22.081278 -21.379274 62.198444 -7.173846 27.882158 -22.226675 -24.218872 -5.3824606 -10.3099785 -46.32932 -3.7531025 -9.093278 17.065819 -3.2233486 42.463783 36.58278 12.504418 29.111525 22.226645 33.232594 -27.91361 6.0838966 1.8898063 -6.096223 -16.091038 -1.7454513 -49.01997 12.123442 56.01051 16.605705 6.5955606 2.922151 -3.9680758 17.111183 -8.413765 -2.3967457 0.2682121 -34.300163 31.118113 -8.694644 -0.87897944 -22.438116 32.303925 3.9640765 11.454165 -37.30462 -14.051273 -4.158705 27.488615 13.243124 -7.8645535 24.65633 15.794165 55.49046 -24.368137 7.899125 24.295408 19.532568 1.7674049 -1.7234778 -5.2895865 19.236876 -4.004662 22.767754 21.827745 31.202747 20.300972 -33.315296 -7.5523124 -27.489416 19.035969 3.913131 2.9883606 11.850848 45.353817 -28.355137 20.526907 -29.465569 -3.6893764 17.290012 -8.453466 -8.685673 19.862759 32.40489 37.62254 49.674335 16.10769 -41.28312 -6.9931545 20.116373 -66.73706 46.47702 50.168293 -4.515295 32.059746 47.738037 -18.31618 -30.210606 36.99099 46.628872 -8.817222 21.81385 9.306461 65.35397 10.352535 -30.446083 2.3459766 -1.5434663 23.43693 62.30354 -64.30535 -21.059248 55.759315 -40.09251 10.52403 22.318497 3.9712558 -37.49483 12.712451 -20.680096 20.133148 43.362007 51.44279 73.45953 -7.902837 -54.434628 8.264025 -35.013775 -28.890486 31.273712 -3.4825442 52.241093 40.153835 -32.595463 25.7706 24.29796 47.177307 3.285712 4.141557 -13.691249 -3.9199622 66.19766 32.533627 -46.939064 -53.50087 -0.7099428 5.7694373 -28.057428 6.835341 31.20711 15.445868 -8.324727 -2.1440964 25.69732 32.590836 17.428871 56.721905 -5.2491074 2.117426 -2.659466 9.866741 9.747105 25.67619 15.395333 7.519404 -31.09984 -10.097882 21.909224 27.60792 14.4787 -25.405811 4.1822596 4.22174 4.5377593 18.98162 -12.11269 -8.013364 13.543651 -33.98687 -5.2654705 5.167885 -31.68405 -7.1188974 40.00226 -17.334349 -18.46777 22.83835 -20.95576 28.316128 -72.63672 -0.32037252 -29.225296 8.49434 -23.49526 30.625088 3.0159907 13.260482 -21.848713 -20.548557 4.3778634 5.251213 55.25676 -1.805893 -29.519194 -1.7296228 -3.9653409 -8.332946 14.682757 -13.479049 24.900192 10.490743 7.5541306 -17.810188 -18.282055 21.672949 27.557941 0.25027615 -11.07469 9.930837 6.761327 -1.7648617 23.405903 -40.483917 -27.71045 -9.317625 1.8963671 -28.29227 1.7558229 -20.247335 29.115799 -3.765195 6.8580174 -19.808397 37.423958 -16.366684 -15.684956 -13.645333 10.067045 5.2070603 21.347809 49.046078 -21.366442 -30.160778 31.943308 -10.444939 -18.297575 -8.379343 -11.180842 -5.2004747 38.909313 5.9880548 6.737692 -11.754196 28.964859 14.386068 37.61476 0.47649845 37.966007 -6.8919463 15.42248 -48.0381 14.740588 -2.345079 22.302893 27.249008	Lipid A (E. coli) is the glycolipid moiety of the lipopolysaccharide produced by E. coli. It has a role as an Escherichia coli metabolite. It is a lipid A, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A(4-) (E. coli).
104775	1.1617072 1.0440779 0.71730095 -1.4056897 -0.65755874 -1.2561408 -0.9389266 1.0323405 -1.4497448 1.1494582 1.7006401 -1.5394707 0.346452 -0.68004614 -1.0335685 -2.0189815 0.28254074 -0.26261038 -1.5678316 0.21146867 -2.008246 -1.7141776 -0.48012865 -2.0504978 -0.2288413 0.80744845 0.7061122 1.3403263 -0.86492014 -2.5830758 -1.158189 -2.3284822 -0.051759224 1.9918823 1.0629078 0.8489515 -0.038854614 2.2326417 0.19522317 2.871741 -1.1321867 -0.9878709 0.67398834 -0.59407705 -1.9248767 0.82619035 0.02317871 0.07414678 -0.2710425 0.68203044 1.8475951 0.35855418 1.4033113 2.186114 0.7735657 -0.073185354 1.3132777 -1.3411089 -0.6930516 -0.3510749 0.32250682 -1.6171519 0.42910707 1.7660757 0.34669375 0.3392097 0.70445067 -0.795273 1.2264128 -0.45484966 0.6951878 0.5788844 -2.014181 -0.6506069 -1.317427 -0.51886576 -0.64780194 0.2567906 -0.10908519 0.16531897 -0.5705885 -1.6506248 -0.5460124 1.0741494 0.4554314 -0.25466523 -0.32324284 1.438798 0.6653569 -0.35759103 -0.13576937 1.7159126 -0.10796606 0.44491762 -0.5329813 0.8313889 0.8248892 0.022832103 0.63976586 -0.11008595 0.79119074 -0.25493628 -1.0577477 -0.67413867 -2.0648456 0.7684821 0.07265004 -0.9260969 0.03643525 1.3874143 -0.99293846 -0.05515284 -1.8735589 -0.42131466 0.16365282 0.28036016 0.9040609 0.3310854 1.0196772 0.9348779 2.3015006 -0.50302356 -0.7111273 -0.827289 0.0027298331 -1.738158 1.4396918 1.700266 0.57259184 0.951606 2.0529058 -0.85947937 -1.6916281 0.93361276 1.2188 0.588453 0.719173 0.04847659 3.6258843 0.6621077 -0.6316531 0.07693605 -0.54194117 1.6688138 2.0538235 -2.6095178 -0.36127543 1.4049518 -0.45623186 0.9926182 -0.21525213 0.36504993 -2.5499792 -0.13694657 -0.17678179 -0.21250224 1.7640005 1.3736942 2.2853925 -0.45591977 -3.3296561 0.80882895 -0.7876353 -1.763968 1.1239574 -1.8764902 1.3267883 1.4010582 -1.9300859 1.4013261 0.8164583 1.8258035 0.15903765 0.98418725 -0.18420082 -0.10825937 2.1649246 1.6955671 -0.47731787 -2.4059875 1.4410443 0.23441002 -1.1947157 1.0012345 1.392653 -0.052482504 -1.2880243 0.902174 0.26333725 1.6612096 1.2928054 2.8111901 -0.1287561 0.17455915 -1.2710581 0.1280012 1.0865259 1.2979459 0.3049088 -0.47006828 -1.639106 -0.32979116 0.72429955 2.106083 -0.71028775 -0.44169307 0.601422 0.62234867 0.55089533 1.3328991 -1.0782712 -0.2241512 0.4914087 -1.2168236 1.4250792 -0.58114934 -1.8169576 -1.7379341 0.9226479 0.24076222 -0.36734253 0.9902651 -1.6098595 1.689701 -3.0305598 0.02415818 0.0848361 0.4153418 -1.6698036 -0.25893015 0.12744525 0.3033476 -1.2162676 -1.3876903 1.0313535 0.52847105 2.290413 -0.77256393 -0.4397704 0.14364222 0.82529294 0.29934397 0.13775451 -0.24886975 1.036951 -0.9406593 0.7425748 0.9131173 -1.0386066 0.2673127 1.991179 0.30833256 -0.8630762 0.33482516 0.2750299 -0.2861291 1.9019476 -0.48539206 -0.6787036 -1.6343621 1.4629178 -1.3141892 -0.29494908 -0.8165134 0.54873407 1.1230166 -0.1124413 -0.9534658 1.8250299 -0.68593067 -0.6249439 -0.18350936 2.525566 1.8156618 0.54509395 0.5592965 0.6178192 -0.13100299 -0.2778113 -0.5156697 -1.430737 0.21758865 -0.39837015 -0.7055094 1.889044 0.321946 0.7885053 -1.0358512 1.0724759 0.20416594 3.6013272 0.9993561 1.7978649 -0.95348996 0.05948782 -2.2141235 -0.17706244 0.32345596 1.5322144 1.2082393	Butyrate is a short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a metabolite and a human metabolite. It is a conjugate base of a butyric acid.
45266813	-10.084592 17.063274 7.992361 -11.6985235 -0.08305316 -43.22622 5.1688538 2.1822548 15.991418 14.34334 3.3585508 -16.436409 -20.965519 10.262635 8.098198 -5.4918323 11.713126 -19.610178 -54.95847 27.346767 -25.95407 -43.896492 -24.493704 -18.577993 -21.737795 10.965291 11.036488 20.08561 -3.129187 -21.18326 7.000987 -10.727126 -0.37768313 24.508644 38.841923 6.71325 -13.4758835 29.727158 -5.0728397 11.034966 -23.133148 5.0957446 -4.2926664 -1.0997992 -15.881498 -3.4644978 -2.251319 15.226917 -2.4210043 49.77806 18.593742 -1.9931234 23.545168 5.2382383 36.061726 0.06089446 -2.7592041 25.934675 -7.6446466 -6.367471 5.32531 -20.33315 12.702584 17.779224 -13.02869 1.8531737 17.168497 7.255328 0.23542477 -14.192194 1.0483977 12.291241 -34.4628 11.997209 -6.9588194 -14.706039 -40.184246 24.088474 4.879679 12.636078 -36.47715 -16.795145 -11.617844 9.254265 17.904716 -12.176507 17.188965 9.585501 30.671978 -6.0627847 -7.191153 1.0885023 0.7039933 11.044751 -6.67065 -1.4377948 13.22512 4.100675 0.56325567 -2.4739218 25.74754 0.17735693 -32.460457 -8.538285 18.900965 6.5568404 -11.320543 4.0424914 0.36791128 21.201479 -27.21871 5.3579435 -3.788041 0.12523988 30.325945 -21.176325 -6.592019 18.199148 21.253569 21.535727 23.739492 11.166024 -27.03038 -8.277293 19.4078 -46.126358 45.72407 25.477837 -30.512867 19.08836 13.555172 7.230451 -37.20821 42.344856 48.369633 6.228263 3.187243 -10.064924 46.822865 25.898987 -20.499613 -3.1604378 4.6393228 15.901498 48.50892 -27.212954 -15.380968 38.411907 -31.157166 5.22198 17.439058 7.687125 -23.697178 14.750189 -0.7383288 8.968162 45.54362 25.60108 48.62631 -12.014064 -47.408054 3.591035 -22.047094 -6.090603 16.402481 -6.7565575 63.086983 20.26702 -30.95808 2.8947897 16.15059 35.64261 14.245304 -0.48929718 -10.668279 -5.2879157 38.000862 38.56995 -20.11209 -24.238132 -17.30558 -0.15283915 -27.895864 5.222712 6.805321 -6.035045 0.038797766 -9.821121 14.920826 7.5722604 18.57827 21.892242 6.756035 11.372357 4.3891006 12.949855 7.5444636 4.605642 4.9076586 3.4521353 -3.5974586 -6.426354 17.47467 35.55391 12.346187 -4.5254292 -2.6277356 5.555547 5.123803 17.112793 8.867989 -7.9847536 -11.458471 -10.985864 -11.746243 18.310305 -12.858316 1.005413 12.993133 -13.685094 -4.549224 6.069186 -4.2480955 24.181808 -23.171043 -18.723639 -23.986216 15.138918 2.5937786 16.423485 0.2884189 7.66324 -0.9745107 -2.9859958 -1.9334811 -0.07858428 23.427118 -3.2587104 -31.198376 -13.992022 -3.3756995 0.042367205 -0.12833999 -10.255018 26.359499 4.8990397 3.8368702 -16.613287 -10.763949 -4.453941 18.051472 9.674784 -11.425315 22.084288 6.888239 11.088112 10.798186 -32.251553 -10.242698 11.707723 -12.101896 -16.106243 -1.9521062 -7.8323936 9.487014 -1.9871119 19.612034 14.94056 32.06985 -11.438628 4.4798083 -5.3027406 2.3225627 1.5287955 40.15034 26.61755 -8.9861355 -16.365007 14.032911 12.087896 -10.247671 -3.788596 4.6652007 9.077446 29.331526 -17.433434 -13.493129 -6.188994 30.091532 8.175069 16.113636 -15.028363 40.39828 -13.152042 4.3472204 -41.850136 -5.997895 -7.5773168 20.432577 11.924888	4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp is an amido pentasaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It derives from an alpha-D-mannose.
16061130	4.341864 9.795073 0.69642216 -5.679222 -3.077646 -6.090539 -6.897332 1.2984191 -10.853519 7.7260265 12.597888 -6.3868046 4.9884014 3.742286 2.9454982 -4.0325303 6.398097 5.5279274 -13.527934 4.296192 -1.415168 -2.8627717 0.2123831 -8.320115 -6.626443 4.9142976 4.1977205 11.784292 -5.128087 -6.5890913 -0.43209895 -4.950906 -4.2890797 4.9151864 14.151076 8.02858 0.5415603 6.9893994 -0.016686946 5.103395 2.1040199 -7.0355873 -1.5013651 -0.48858434 -8.141233 3.7474718 -0.19145912 1.5971555 -3.2252922 3.211025 8.021123 6.299233 6.3174057 5.9685407 1.3341147 -4.4342775 -2.7563162 1.8007667 1.291296 -5.2990975 1.0401258 -8.907678 -0.87238306 10.693836 2.1353524 0.692333 3.3360913 0.10788688 4.8137946 -10.263592 6.1543446 -1.0191693 -4.8773856 0.54259133 -0.97965646 3.2174728 -4.6457725 8.187727 4.3638115 3.203991 -3.4566512 1.2888587 2.9072583 11.082052 2.1125271 -1.7864047 -3.2599487 -1.6121978 10.258084 -7.4987006 2.99884 2.2973595 8.152198 -2.473216 -2.161861 1.0764166 -1.6338714 0.91099185 -0.38546962 2.9534233 4.500665 -0.27855012 -6.112041 -2.1257136 -6.0536613 5.870801 -2.7009168 2.2032094 4.0991583 6.0700536 -5.0206604 -0.40679026 -11.5925255 -6.0863547 -1.5897645 1.7070056 -8.479744 8.533884 5.6832085 9.395375 12.435072 -0.14665553 4.3337135 2.0076694 9.487106 -17.438675 9.451686 12.890854 -6.173074 9.28579 9.382979 -6.071795 -4.5764194 1.7753061 8.248036 -5.792164 2.8436239 -0.097335294 11.954267 4.1372647 -1.9366269 0.34845996 3.6460712 5.3492045 8.400451 -14.839747 -4.001046 8.351712 -7.23873 -1.8936261 -2.048661 -3.2948737 -11.000872 3.3815627 -0.6569098 -0.16379897 -0.99744797 8.945268 13.519801 -3.069977 -10.46095 7.3879375 0.29303467 -4.6972795 9.161257 1.0583166 2.8774781 9.844167 -2.5353563 4.7733088 -1.3127104 8.538805 -0.5126572 3.569931 -1.4994718 3.4541698 12.067026 3.307985 -5.437655 -4.275367 1.3655016 2.3249288 -6.9098134 -0.59593076 7.142837 2.7585642 -5.346095 -2.415064 3.9328544 6.6465673 2.8576941 10.426811 1.9810369 -3.3356411 4.374214 6.701064 7.770688 2.9987514 6.3918395 2.3772507 1.8695447 2.6820748 1.3628662 -1.0425684 3.4583354 -4.53558 1.1858475 -6.647794 4.7020564 -3.2923536 -1.717753 3.8598037 7.9679184 -8.500545 5.2172246 -3.8972316 1.6838578 -7.663965 5.741773 -4.200146 -3.2688198 9.497829 -5.404305 4.105722 -14.747775 4.9708767 -8.616856 -0.46992058 -4.2063427 5.836977 5.288168 1.7879653 0.6609735 -5.015837 3.7654161 -1.4700466 7.6051593 -3.968011 -8.282895 -8.757446 -3.95514 -1.684064 1.6605585 -3.7204611 0.16981433 5.211864 -3.865435 0.063777894 -4.7471323 11.021545 8.987536 2.5076175 -0.8915873 2.6233208 3.8826208 -6.4471607 10.446476 -0.856372 -9.440521 -5.700045 5.4238977 -5.307179 -4.8986745 -4.2650666 1.2644002 3.42565 9.458508 -3.4199853 8.300834 -2.5904112 -4.7146163 -1.9522384 -0.4774931 2.0153708 -1.3117322 12.358149 -0.62001854 3.238464 7.1537247 -4.965659 -8.045442 7.8333297 -2.927764 3.6460202 7.2683954 7.2138596 0.5391254 -3.5005538 7.762024 7.6922035 4.7937384 1.2943394 4.730264 -2.0112054 2.5725982 -0.51580596 1.1822648 2.0350711 1.9488233 1.3914523	11-HEPE is a HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at position 11. It has a role as a rat metabolite. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
5005498	0.19511528 9.121381 -3.1328447 -0.7415816 0.038456023 -6.8786545 -7.047032 2.9028568 -1.914789 0.7718208 5.2745833 -6.1575065 1.9096074 8.861326 2.6394424 -0.99617785 2.4657795 3.2804651 -6.486619 4.3169284 -5.8053102 -2.3647597 0.3647973 -5.6354012 -1.7548083 -1.622343 -1.7873467 5.980133 -3.3361197 -3.6193895 -4.236333 -1.9828994 4.4996357 3.2678196 0.4170389 5.785705 1.1274693 3.2016473 -0.81267697 1.1196134 -0.08382435 0.5004512 1.2742995 -4.6021376 -0.09178978 -1.4981502 7.6981163 -2.8835468 -0.8830713 -0.1329053 6.8278756 -1.853029 2.7262602 5.148481 -2.9024348 -2.6124485 -2.146949 -6.0302725 -5.9249816 1.1365188 -1.0593865 2.26349 -1.9441291 0.40652633 -0.8223324 2.6927965 -0.60265505 4.3723946 -2.0211267 1.7128147 1.3240377 0.9993193 0.29558444 -1.3697398 -0.49217173 -4.747358 -4.0648837 7.5035553 10.589361 7.6566014 3.3585577 -6.6100636 0.9686656 2.265285 -1.7695143 -2.5621333 1.3584883 -1.6785485 6.387769 -2.1084917 -1.5864683 -4.1089683 -0.9345566 1.1237335 -1.2935987 3.9595273 0.15795161 -2.2167943 -6.255929 0.31568193 -4.2744083 -4.4513893 -6.442811 -2.6996708 3.6676602 -0.15156578 1.9776595 -6.4195385 2.0901806 1.6364087 -4.406447 -4.8615336 -3.2549956 -1.150309 7.19852 -3.9183936 1.3680227 -1.898721 2.1414213 6.715823 3.52663 -1.5664629 -9.415479 -5.3724422 10.731082 -5.9662213 6.7578735 4.6883125 1.0751778 3.4680202 3.8348396 -3.686243 -8.275296 1.1218758 7.580299 4.2115035 -0.17506525 -7.307582 1.8122088 7.361224 -0.856827 -2.11447 -0.39684296 6.175363 9.469783 -2.4575298 -1.2328582 4.3905816 -4.5470395 1.5047811 7.8198028 -2.9511034 -14.631281 -0.99710727 -0.3789416 -1.4835743 5.312436 -0.32048702 -1.0385113 -6.410351 -0.55880964 1.6305579 -7.0802836 -2.5148408 4.3606043 -4.125738 8.509381 3.926229 -4.2766676 -5.9756346 -1.9591678 -0.7776868 6.9498773 -5.0291324 5.568133 -3.1402516 5.315644 1.917232 -2.7514334 4.1042805 6.4741197 -1.3119756 -5.8714237 -3.865662 3.9059377 -2.5514138 -8.470782 5.2936206 -0.14763975 -0.7242825 9.196227 1.4042085 -0.48349252 -3.3122683 -9.684832 -0.7178524 5.6170125 -2.7788432 -2.8954034 -1.9265165 -0.33464035 -10.776457 3.9320667 3.131404 1.6179284 3.0825212 1.7172301 -4.1559906 6.630246 4.051942 -1.3201442 9.807357 1.8610954 2.3745599 7.028306 -1.03578 -0.49741885 1.1394936 -3.111689 -2.2308729 3.1919572 -10.212495 -5.177674 -5.7764707 -6.878595 -2.3442194 10.420027 -7.5579376 2.8309007 -6.7197933 1.1956263 8.81506 5.1436787 -1.582681 -1.0423245 -0.065063946 -2.6798456 1.9497086 3.9620123 -0.46377966 3.2230608 -9.126329 -6.114874 0.93988013 -0.6552449 -4.533451 6.4183583 2.3162398 -3.5792933 4.0127053 3.945106 7.3237433 4.907907 -2.4453633 -6.0873947 -1.2967633 5.4593587 -6.522966 1.6699032 -8.492434 1.101081 -3.540592 -6.949348 4.2416997 -9.522672 -1.2698386 -1.7556143 1.0060306 2.375956 4.5027637 3.3975782 -0.2042513 2.281308 11.240987 10.479165 -4.94986 6.5053163 4.829499 0.36305273 -3.745727 -10.379755 -8.742355 -6.804149 6.377577 4.673742 -5.0915546 1.9324168 0.07781298 5.7233014 -1.2865571 2.8326194 2.921897 8.042863 -4.432341 4.9868007 -1.5955243 1.9609574 -1.2462375 2.2469978 4.019897	Alsterpaullone is an organic heterotetracyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 5-nitro-1H-indole. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antineoplastic agent, an apoptosis inducer and an anti-HIV-1 agent. It is a C-nitro compound, an organic heterotetracyclic compound and a member of caprolactams. It derives from a paullone.
72646	4.030937 9.495216 -2.9180145 0.6708454 -2.7082508 -3.1316388 -6.7411313 0.26674873 0.19322518 7.3911085 1.962611 -3.0324275 -0.40693828 11.838498 -0.6514866 0.7910659 10.312935 -2.0923507 -8.2455845 4.856525 -3.5820158 -5.6969695 -8.820727 -1.5312406 -6.235124 -0.13937826 1.5244684 8.882265 2.3985696 -0.21188729 1.4531155 -1.1946008 -1.2684871 3.4960504 8.28131 -3.995662 0.063145176 2.9965882 -2.541957 -2.001181 -3.9023569 0.06991772 7.0452886 -0.024606243 -0.5921202 -8.341179 0.52746797 -2.5314486 -0.64233667 3.555294 6.6604724 -1.9565141 3.6777124 1.4286883 2.9356182 4.190751 -1.4855645 3.490025 0.1288276 1.9729578 2.4073558 -1.6999145 -5.2509146 7.896746 0.727781 0.8359259 3.4231727 4.4274807 2.9333007 -1.9638461 0.21604152 2.2558084 -1.1917393 -1.0498295 4.1635346 -3.273035 -5.1025896 8.512501 4.901175 3.837636 -4.4225564 -1.3088768 1.8363739 5.4907203 1.2947073 -4.1514416 3.554264 -3.9302442 8.81348 -4.107218 0.7365407 1.7663707 -3.111526 2.8452587 -5.6607857 -0.52870977 1.347157 -0.39268115 -1.3407431 -1.8358966 4.428167 -5.7595224 -8.196214 0.76424515 5.1974616 3.2026324 -3.175429 -1.89235 -1.055565 2.3907661 -2.891552 0.17881602 3.662082 -0.22982562 4.157514 -6.3373837 -2.552044 -3.4703162 7.552036 3.0045931 0.149868 1.3603789 -4.4400287 -4.4541845 4.555207 -5.568508 5.6563644 -0.7832447 -2.97337 4.1232495 1.2147838 0.12567814 -8.097977 1.7564123 9.7790785 1.0912814 3.8807979 2.5336185 4.3040037 5.6724067 -1.942732 -2.7796638 1.4081188 5.333359 3.98213 0.3059582 -2.8296764 4.631842 -7.647154 -0.33123946 -0.696223 -0.12675497 -8.441748 3.8446972 4.321605 -3.619691 5.9336805 4.6135073 1.4129323 -4.269427 -4.437447 3.5550995 -3.044271 -3.5389366 -5.6619143 -0.34896824 7.954475 2.7304668 -2.7516563 -3.5081322 -4.582397 1.1517241 2.5996137 -1.5391579 -0.9998158 -2.872841 1.5665246 4.098346 2.4433177 6.7408104 -0.3300321 3.462091 -3.4930224 -2.2243443 3.4980514 -4.0240817 -4.6535115 -1.9862661 5.4820766 0.22566386 5.473873 3.9305654 1.0024574 -1.6922497 -3.1735 2.6554968 5.27414 -0.223654 3.3211977 4.9867435 2.4833508 -5.102254 3.3349814 5.310196 1.7314792 -1.2983174 0.8215576 -4.033736 3.1101565 3.1040757 3.054544 2.0972977 -1.2171445 -5.1078553 0.3614838 3.0422955 0.87771624 -4.556036 1.4130465 -0.9535803 2.1765714 -4.05803 -0.50974417 3.053752 -5.065384 -4.681539 -2.9147341 -3.1557329 -1.1872289 2.188521 1.5690696 -1.3941028 7.5118957 -0.4824559 0.7114089 2.348799 3.5664542 0.082377076 -0.25636402 -5.7485156 -3.219774 -6.167271 -4.704558 -1.3890262 -0.6492536 -2.4351373 0.856136 0.14786115 -1.3200159 -5.1094155 3.5801675 5.3846097 -3.621864 3.3852973 3.3363953 4.696502 6.2167926 -6.648588 -1.6329404 0.72913146 -4.8768306 0.43416837 -2.3350723 -4.5609956 -9.432278 -2.3646247 2.4553585 -2.0555491 3.1351738 2.1803565 -3.9097002 -0.12032259 -1.9718349 4.614569 2.8685818 -2.8735826 1.9124988 2.2080307 0.010269284 -4.8842964 -11.703606 -4.7372074 -2.6379569 2.3317266 -0.5033998 -6.8506427 -9.40024 -2.550796 5.901622 1.6419824 -2.2594087 -1.9968761 9.943545 4.1032457 -0.3666486 -7.6723313 5.2526546 -5.2193365 -1.8019878 6.945135	Zaluzanin C is a sesquiterpene lactone that is decahydroazuleno[4,5-b]furan-2(3H)-one substituted by methylidene groups at positions 3, 6 and 9 and a hydroxy group at position 8. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a metabolite. It is a gamma-lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol.
68986	1.0628328 -0.8621026 0.16109905 -0.28125045 -1.734298 0.7070272 -0.31301874 0.6624783 -1.0239295 1.971706 1.6048585 -0.8481737 1.0806077 1.3127474 -0.12696108 -1.0459461 3.5298877 -0.17201214 -2.716346 0.13714498 -1.2373991 -1.0827235 0.4856639 -2.0021486 -1.9318879 -0.46204 0.45945144 2.9954526 -1.4371734 -1.2484529 0.41361094 0.26828536 0.5477483 3.4941103 1.6854837 1.2448862 1.4286673 0.5357294 -0.3573825 0.80339664 -0.24197453 -0.11517234 -0.26216426 -1.7749844 -1.0221499 0.08881493 1.5692253 -0.52010876 0.2273735 1.4409126 0.9827026 0.37024966 1.1272029 0.19910982 0.6350467 2.239408 0.7929019 -1.0886683 -0.42065564 -1.5973336 1.4238074 -2.4212523 1.9284562 2.895421 0.56371117 -0.8922851 1.2057382 0.34519726 0.17301331 0.8300022 -0.71457446 0.71406627 -2.9550464 1.3467141 0.43499592 0.43285203 -0.6205112 0.16079706 1.3206923 0.3272772 -0.43545458 1.1220359 0.26796663 2.1548977 0.55536497 -0.9279383 1.4464893 0.4444277 2.071554 -0.25468007 -0.72533756 -0.33624268 0.7174494 0.8849616 0.274751 1.6811811 1.304659 1.7463953 1.5320456 1.0095403 0.9147358 0.6192422 1.135861 0.6576387 -1.1133343 0.056431107 -0.4961061 1.6113865 1.033931 2.7033212 -1.7986687 -1.3443642 -2.7434645 -1.6673437 -0.913293 0.45343357 0.2265033 0.48050126 0.60571194 1.2196995 0.27799895 -0.22483853 0.5207638 -0.0011685602 -0.617955 -1.5900686 1.5501089 1.4845588 0.5809619 3.0485969 1.5908691 -1.3604298 -1.5664804 0.7812674 -0.00062322617 0.14795968 -0.35591444 2.1068954 2.0471022 0.23225108 -2.2671237 -1.0421299 0.14791632 0.69808555 1.934561 -3.7443697 -1.5698273 1.7405524 -2.1601276 0.92875075 -0.5917941 -1.4464519 -2.3813906 1.7998877 -0.7444749 0.4948818 -0.6612319 1.4565042 1.7164204 -0.35505018 -0.20775142 0.25655088 -1.610939 -1.6166385 -0.5605244 0.84688467 2.178748 2.7744052 -1.1051524 -0.81533635 1.2809786 2.7630215 0.033975583 0.27464235 0.44933346 -1.3505763 2.6510441 2.412745 -1.6225567 -0.43266812 1.6667902 -1.2466297 -0.1984837 0.20851648 0.7542186 -0.23664024 -0.97459793 0.7007451 0.42908034 0.5365806 0.47183037 0.6165334 0.23374489 -0.8036802 2.117204 1.3682786 -0.41018784 -1.5529242 0.7499395 0.67836046 -0.39995936 -0.7124081 0.59493864 0.061958514 -1.7531337 0.07653867 -0.59030205 -0.5263888 0.760107 -0.1274392 1.0617658 1.0967485 0.32160646 0.39411056 0.7083843 1.4229896 -0.96693575 1.3727002 1.0373887 0.9152895 0.82498217 -0.99155915 -0.76692325 0.18287058 -2.9525688 -0.62680614 -0.47079223 -0.09628176 0.5229736 0.036015674 0.9838044 1.842819 -0.15171695 -0.71365106 0.45490623 0.9887064 1.06304 -0.033796106 0.37225604 -1.3141692 0.8106103 1.6333196 1.5000823 -0.37044856 -0.004160747 0.65357 0.6159291 -0.39866284 -1.0787722 0.45240018 0.6307132 2.5075576 1.519247 0.90688896 -1.034126 -0.15289009 0.0024957284 -0.8472339 0.22761151 -0.06918755 -0.07581973 1.2343483 -1.6393955 -1.6212429 0.64498687 -0.22917978 1.4016727 0.3358574 1.6057665 0.2812051 0.042854548 -1.1021137 0.59579337 0.48099682 1.369389 -2.0276024 -1.4986722 1.210895 0.06058064 -0.32010037 -2.335288 -0.17439374 -2.759731 0.32573682 1.4411364 -0.15899664 -0.6056821 -0.652891 1.262651 1.2689929 2.4321449 0.53776824 2.5978982 -1.6404353 -0.5150584 -2.9820948 0.024534076 3.1565135 0.15937774 0.15162405	2-methylbutan-2-amine is a primary aliphatic amine that is butan-2-amine substituted by a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
92762	6.0883865 1.2822679 -1.0506177 -1.5266081 -4.3870053 1.059137 -4.4578342 0.8717883 0.30636498 6.9912114 4.2290106 -2.1436777 0.6496564 9.818636 2.661674 0.4822161 10.449794 -1.0515709 -4.536625 2.94954 -3.2131972 -5.1812963 -4.2813115 -2.2373297 -5.91816 0.5367528 1.1686251 10.997666 -1.8504118 -3.4334805 1.2655619 1.9960427 0.07109508 5.471586 6.294479 0.28102028 2.4607358 1.9160696 -4.0080857 0.35806414 -2.802808 2.1701417 9.446415 -1.627305 -0.5110076 -1.6734095 3.7815108 -2.3796089 -1.2318149 3.0685368 4.273578 -4.368232 3.6280239 -0.9648347 1.6292515 6.197914 0.1482693 2.8051875 -0.6431996 -0.48253664 6.1093526 -5.552312 -1.1344594 8.823354 -1.3099812 -2.9921808 0.3056528 2.1021445 1.2814595 -1.1125124 -2.7116375 2.2564082 -4.116102 -0.30783758 2.9002628 -1.0862489 -0.4982007 5.4864073 3.8350358 1.9010019 -2.0107002 0.3303484 2.8541958 4.8709645 1.298373 -3.904385 3.4170275 -3.6551833 8.412583 -2.9004893 1.3268415 -0.876442 -1.09583 2.402395 -0.75790167 4.2751803 -0.20068128 2.9734874 -2.3145037 -0.4150621 0.1497492 -5.2071333 -2.2297087 0.74802786 3.6039217 2.3195043 -4.8687253 -3.2052603 -0.38357702 5.174591 -4.79281 1.0913658 -0.07954541 -1.8278391 2.6485267 -2.9883926 0.22126108 -1.0070124 3.52951 4.19539 0.5807762 1.6714072 -1.0115578 -1.5580448 3.4617589 -6.6833706 5.507532 1.0738065 -1.1838406 6.978153 1.7345351 0.901505 -7.057723 1.3904865 4.299352 2.2200873 1.9794761 3.3339965 4.4760995 4.8387885 -4.828516 -0.8647862 0.5458332 2.8713064 1.468447 -5.701144 -3.6903632 3.5514243 -4.0991635 1.4694703 -3.03928 -2.725081 -5.4211717 3.0684533 2.0897596 -1.4850621 0.95129246 3.6149018 3.5316942 -2.417204 -2.031071 1.1452986 -5.0574474 -2.853775 -6.9500165 1.0669354 4.151516 3.31783 -2.9876413 -3.2723198 1.4806876 3.5497446 0.021218903 1.0637182 -0.57820845 -2.1841116 -0.08443922 6.397775 -1.0441258 3.228277 0.7025049 1.5179694 -2.7635953 0.35603347 2.3320763 -1.640981 -2.428124 1.2115045 -0.39150798 1.3231063 3.4050279 2.300921 2.226964 -3.6276224 2.6674194 2.4471166 1.286885 -3.49551 1.2522765 3.27004 2.11556 -0.4285635 3.078203 3.9323795 -0.21922845 3.0232637 1.868962 -2.0162175 1.9631414 3.5342267 2.942976 0.4186855 -3.6498256 -1.2410002 0.7719048 2.3223183 -0.09178668 -0.58773273 0.51937246 1.0127052 4.0789165 -4.2319803 -2.317613 -1.3432114 -1.1464897 -6.7071953 -1.0519412 0.75544184 1.9182023 1.771554 0.3726684 0.8807053 4.031869 -1.8822304 1.8547181 2.7358418 1.5454468 0.791888 0.6064216 -5.9899964 -2.271566 -0.16206694 -2.046879 0.12330701 -3.4761014 0.2456734 0.23740262 2.9952836 -2.5994682 -3.3594468 0.8067338 4.479568 2.1442971 0.9597372 -0.8928253 4.1697373 2.4835877 -3.6483681 1.1438142 -0.124131545 -4.7394342 3.88251 -4.960217 -1.5321343 -4.249513 -3.1176183 1.3433408 -1.6667185 2.5330355 0.99317586 -0.08531046 -1.0751333 -1.7473836 5.076723 3.6412473 -4.954445 -2.3605359 1.5616064 -1.9882654 -3.1293957 -7.7240186 -1.7867744 -3.696661 0.26712787 0.46606132 -5.5088105 -6.597515 -1.1734838 4.902599 3.3605754 2.0697248 0.13701306 8.960143 0.60401505 -3.3106387 -8.862396 1.096097 1.0323246 0.24541697 3.4707606	Alpha-eudesmol is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4. It has a role as a volatile oil component. It is a eudesmane sesquiterpenoid, a member of octahydronaphthalenes and a tertiary alcohol.
4993	-0.26836166 6.736738 -3.262769 -2.9519744 3.1657703 -4.5102816 -8.759537 2.7918174 -2.2202919 2.2996323 5.1113415 -7.5987744 0.91281986 7.1684012 1.5866526 -2.0670803 1.1422347 0.24722332 -10.809876 2.8561091 -3.3776653 -1.8684542 -1.4109565 -4.214385 -1.1247752 0.17419995 -2.752118 4.668838 -1.1664628 -3.8814301 0.31958854 0.81940246 2.783543 5.4570994 2.6050248 3.676023 0.33447415 2.1698427 3.0253341 -3.4963088 -1.2603765 0.5213509 -0.8062033 -3.830397 -3.5239856 -2.2426217 5.3061466 -3.617726 1.0221541 3.2650316 3.843524 0.41268224 3.3851125 3.1575506 -0.9368751 0.28668 -1.902318 -5.131424 -4.9657764 -2.4362025 -1.3686739 -0.13908796 0.89626056 2.6403677 -1.5053701 0.5717578 -0.50899404 2.1773043 -3.3852384 5.228245 1.4478745 0.11998814 -3.3791962 -1.2564569 -1.6195793 0.7551566 -2.3426602 5.9101996 6.3402524 6.346904 1.4105427 -3.2085326 1.4459208 1.041672 -2.0868425 0.59842646 1.3043842 -0.020594642 5.9450784 -3.53141 -2.7894654 -5.40963 0.07472136 -0.64388686 0.6684891 1.9697864 -0.69915843 -0.156601 -3.347691 1.24433 -0.15937467 -3.7089455 -5.271679 -0.60841125 1.9632568 1.1003859 2.5319893 -1.2972608 0.74383086 1.6867746 -4.177741 -3.273037 -4.1952796 -4.586636 7.5660567 -2.8975677 4.2030764 2.039687 2.4845822 5.3537984 3.730575 -2.9219239 -6.68699 -0.28246456 6.5796976 -2.9557211 7.442355 3.1879249 -1.087642 2.9895072 5.266401 0.14386082 -7.025436 3.1129596 8.209459 2.9649198 -0.73152924 -1.3688189 3.9908423 4.453118 -0.5488913 -1.9519517 -0.80242133 3.243461 5.8624954 -4.411761 -3.3713734 4.184247 -8.538423 1.4421914 7.6908445 -2.6338825 -10.893172 0.4483853 -2.849894 0.079642445 5.3128633 1.5303386 0.38408 -6.520274 0.6133682 -1.6138835 -5.531697 -3.1946962 5.0565796 -4.6056657 9.961639 4.1110663 -0.34645662 -1.2534609 -0.72799 -2.0521345 6.325569 -2.383417 3.1304588 -2.4614935 2.9305415 -1.9578902 -1.0493944 0.11403111 3.4888124 -0.78627074 -1.3910094 -4.050834 6.2213025 -0.034021277 -4.7594943 2.4662213 0.65897316 -0.5292909 8.56458 -0.4109667 -2.3052323 -1.122201 -4.5334096 -1.5254706 -0.7243557 -2.9665637 -0.2325082 -2.5233104 3.5825536 -8.054067 2.1985502 1.8975873 1.0505477 2.1514044 -0.5635203 -2.3974257 7.376714 1.6623694 -3.1485174 8.794676 4.3614893 4.778544 4.068961 4.15627 0.06550002 4.3488045 -2.8366628 -2.2555118 2.0874557 -13.267427 -5.2699146 -0.3124731 -6.981424 -0.8277453 4.9318943 -8.327459 2.8394668 -3.6446657 1.0335935 7.1620765 1.6801922 -3.4798956 -1.5248085 2.4614954 2.334957 -0.6397438 2.9936266 0.82982945 0.9749135 -6.064581 -2.1907678 1.746468 -1.7916391 -2.7260075 4.470835 -0.011053368 -0.9970106 1.1547337 1.4474974 3.1398864 3.8165483 0.33713648 -1.8828892 0.93951726 3.4670582 -4.79105 0.7224017 -6.772187 -0.7098455 -1.4317458 -6.024627 4.9057717 -3.677416 0.3078836 -1.6617497 1.8420879 0.65256864 4.836405 1.076284 0.5502043 2.0660553 4.475486 9.1348 -5.3734937 4.747429 2.4499395 -0.13498524 -0.9202151 -3.807658 -6.335445 -1.074554 5.190989 1.3631744 -2.166457 4.1348677 -1.1652346 1.6410942 -3.8386173 0.64795786 1.2160428 4.014235 -3.1777413 2.1568604 -3.537777 1.993691 3.1584632 -2.4702983 1.2534372	Pyrimethamine is an aminopyrimidine that is pyrimidine-2,4-diamine which is substituted at position 5 by a p-chlorophenyl group and at position 6 by an ethyl group. It is a folic acid antagonist used as an antimalarial or with a sulfonamide to treat toxoplasmosis. It has a role as an antimalarial, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an antiprotozoal drug. It is an aminopyrimidine and a member of monochlorobenzenes.
6999783	0.13029486 0.8235819 0.08518043 -1.1765891 -2.4081573 -1.7477354 -0.0055076927 0.19932164 -0.749623 -0.119624294 1.729289 -1.1552892 0.14297426 -0.8721349 -1.0856229 -0.74903923 -1.1074824 -0.5834427 -1.8699398 0.9297004 -3.233448 -1.8516974 -1.107069 -1.5312774 -1.5038375 0.42838562 0.014044609 1.2887051 0.41599083 -1.9176317 -0.9586392 -2.5048783 0.4650979 1.9806365 1.6158661 0.96748763 0.24678576 0.5763913 0.5188332 2.4089508 -1.3347093 -1.2945623 0.38067105 -0.9274069 -1.1961877 0.20821801 0.8372799 -0.6900541 -1.019789 0.51210207 2.5343382 0.23178174 0.9656856 1.366722 1.546616 1.3271923 0.61321783 -0.7664422 -1.0906178 -0.20319425 0.08111201 -0.44801491 0.73186004 1.525997 -1.0942903 1.2484505 1.8409495 0.5581108 0.46688908 -0.31859934 0.4768862 2.582982 -1.5605032 -1.4509006 -1.6015344 -0.66599107 -0.54308647 -0.00018579513 0.21816456 1.6220721 -0.7921099 -1.1209786 -0.54529583 0.7055603 0.76151615 -1.9647481 -0.49907285 1.5149624 1.2218978 0.6897886 -0.5608611 -0.41180295 -0.7141349 0.63338876 -1.7152135 2.0511432 0.17286725 0.015229717 -1.634247 -0.0676373 1.6683834 -0.6389802 -1.1005807 -1.034625 -0.7601848 -0.6670985 -0.41985756 -0.18175438 -0.9094232 1.0907059 -0.22972812 -1.7697134 -0.80866873 -0.10263626 0.36632234 0.08535108 0.72893524 0.14098482 0.66178083 0.38607362 0.70062625 -1.1621041 -0.94672906 -0.37919474 -0.3840557 -1.157737 2.0736551 2.243664 0.36417127 -0.25358927 2.0924711 -0.90635383 -2.6535356 1.4125239 1.2301327 0.9262646 0.55587363 -0.17878714 2.7326007 -0.8070904 0.27006105 0.1580306 -0.1626221 1.193223 1.8099115 -2.325515 -0.6637887 1.545541 0.41616195 -0.23959137 -0.6103016 -0.27774614 -1.5741102 -0.19895709 0.96013296 -0.29373968 1.8103428 0.12574422 -0.35898453 -0.21097612 -1.2107236 0.415049 -0.15534157 -1.5883394 -0.5723834 -2.6569753 2.660947 1.0199674 -1.9674344 0.7388089 -0.80277234 1.1734321 0.25130254 0.07627719 0.610887 -1.6657854 1.0372301 0.71811754 -0.56921184 -2.4549086 1.892085 0.47636995 -1.2893436 0.6775224 0.25671607 0.09927955 -1.9690826 1.4780636 0.5221062 1.3086334 2.1916366 2.3595395 0.60027254 -0.7664528 -0.8759772 -0.3577548 1.3350589 0.047782194 -0.019187152 -0.48463294 -1.1115363 0.08815241 0.97286385 1.6660028 -0.5106404 -0.30600286 0.89620656 -0.047105405 0.66921043 0.61854184 -0.8119042 -0.53908074 0.13572514 -0.0067973435 1.5827365 0.1200601 -1.7987239 -0.554733 0.15836065 1.564813 1.0362433 -0.4127685 -1.0763196 0.42247665 -2.1478093 -0.21764383 -0.09093168 -0.9073274 -1.0502046 0.6472148 0.9814352 1.815231 -0.64218366 -0.25091523 1.6111197 -0.19839573 1.0466089 -0.2871573 -0.35032764 0.78383136 0.59654415 -0.013160981 -0.50564164 0.56725216 -0.023244135 -1.272353 0.5741517 1.0008532 -2.0893574 -0.819189 1.4225627 0.8698768 0.31253844 0.96543616 -0.7441811 -0.29675055 1.1102328 -0.4191259 0.7812122 -0.26397547 0.59708095 0.14843154 0.20942633 0.38466382 -0.50739455 0.23519346 0.3212268 -0.029479127 1.6605723 -0.83642626 -0.22724965 -0.33742768 1.258966 2.0638063 2.4382005 -1.1124198 1.3325152 0.4023779 -1.502198 -0.8940441 -1.6070153 -0.5016969 -1.5752573 0.48910272 1.6507956 0.17537755 -0.5980956 0.036463305 0.16370717 -0.05824294 3.226169 0.7696177 1.2196546 -2.7059898 0.2361038 -1.0895387 -0.8357332 0.56424123 1.2490637 -0.08623086	(S)-2-chloropropanoate is a monocarboxylic acid anion that is the conjugate base of (S)-2-chloropropanoic acid obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-2-chloropropanoic acid.
6945	0.23737814 4.9158664 -0.81402516 -1.8972466 1.3737267 -4.6342044 -5.02155 1.7333308 -1.4894476 0.63625526 4.8146505 -2.698032 -0.030039988 1.6511694 1.2419661 -0.5266584 -0.69630736 0.10493082 -4.730087 2.6499996 -3.9255726 -2.4388762 0.31517452 -2.7953255 -1.2937149 -0.5378736 -1.1584871 2.5138023 -0.089721456 -2.3674464 -2.523998 -2.1952975 2.4461312 1.5344567 -0.49981764 3.8935492 1.2403688 2.1076593 0.42292804 0.9733617 -2.6165152 -1.375606 1.1415721 -1.4885604 -1.1633272 -0.0147192525 4.616971 -3.1502366 -2.2808068 0.17131284 4.3292017 -0.025328621 2.7324514 2.2710242 0.15888324 -0.16265087 -0.8302902 -1.9629362 -4.4798026 0.534843 1.317876 1.0389376 0.5029449 0.2520401 0.17530115 2.416377 1.0498254 2.1414828 -1.022314 1.2076154 0.35677508 0.5384746 0.58322936 0.557439 -1.0744828 -2.0802958 0.05242338 2.3254952 5.3069935 1.5933216 1.0290139 -3.5554032 -0.63657576 -0.77070946 -0.37256467 -2.3363132 -0.0656935 0.11795148 2.8347044 1.4538794 -0.07840155 -2.4306629 -0.017843826 1.5454292 -0.84311664 1.7491776 0.19317926 -0.73520625 -3.5394392 0.25575125 -0.7249144 0.14973038 -2.312212 -1.4758737 -0.5938203 0.07635148 0.39903623 -2.5762594 2.6413515 -0.31978598 -3.0661314 -2.6777132 -1.2794805 -0.9359212 1.7759926 -1.847807 -0.7196045 0.3841884 -0.3696735 2.2036679 1.9645431 -1.6366124 -3.38784 -3.5160258 4.0205297 -1.7629383 1.7914546 2.2321236 0.04675869 0.07667879 0.048347354 -2.6235743 -3.8538916 2.4389727 1.3032987 2.5836296 0.1628286 -4.8544717 1.5398344 1.1570112 1.754667 -0.20926495 -0.43588167 1.7773741 5.1790338 -2.7949219 -0.3539272 3.8165057 -2.172072 -0.12205849 4.016277 -2.7946613 -4.0646257 -0.97635067 0.87581396 0.3440926 2.5872421 -0.742887 -1.5941828 -1.682034 -0.78597605 -0.28671443 -3.4506497 -0.316668 1.4719692 -1.9022759 5.728669 2.7162619 -3.7080054 -3.2815166 0.60339975 0.24981894 3.9727573 -2.6738083 3.679043 -2.280572 4.5386233 -0.25564334 -3.2921007 0.57760894 2.8837538 0.5808525 -3.251214 -1.4038881 1.2528086 1.7459403 -4.5557976 2.435711 -0.813993 -0.64015776 4.2059975 1.1078229 -1.2107372 -2.1498137 -5.5734806 -1.4047552 2.0539618 -1.4017631 -1.5357661 -0.9107285 -0.9676714 -5.344729 2.640735 1.7409549 0.6486232 -0.25322115 0.51794595 -1.2460027 3.1009443 2.1690807 -2.68459 4.3558836 0.6154164 2.1801357 2.1174223 -1.2893709 -1.4677262 -0.15572232 -1.7207539 -1.0184624 2.1239457 -4.058502 -2.7894182 -2.286979 -1.572622 -0.87244177 6.2025585 -4.533644 1.8246602 -3.1889956 1.5927665 5.2895365 2.0421793 0.6536002 -0.09650349 0.35668236 -2.365159 1.097585 0.7851925 1.5160415 0.7531172 -3.8540733 -1.9522018 1.6638063 -0.33040595 -1.179152 3.9144928 0.52348995 -3.747243 1.7899204 -0.19036809 4.377946 3.6332793 -2.6141703 -4.1787643 -2.2275383 3.162458 -2.4303846 0.9553673 -4.461771 0.69369 -0.7644782 -1.0215756 2.3228393 -3.2713306 -1.7572255 -1.3763766 1.4251783 1.6467891 2.926485 2.0457764 -0.6009961 2.9091861 5.2276616 6.580375 -3.2126534 3.3920767 2.088452 0.109354496 -0.5877654 -4.962933 -3.5852122 -3.164072 2.8746765 1.897144 -0.31841803 2.435314 -0.8843571 1.0857445 -1.131048 3.2797883 2.5967853 1.6373918 -3.1718786 4.0841484 0.11623087 0.43408054 0.98351103 0.89413 1.3530525	1-chloro-2-nitrobenzene is a C-nitro compound that is nitrobenzene in which one of the ortho- hydrogens has been replced by chlorine. It is a C-nitro compound and a member of monochlorobenzenes.
86290060	3.0977294 1.6912777 0.06028577 -4.381806 0.8201634 -2.191486 -4.317237 3.7009606 -2.64019 3.535505 3.8730257 -5.6325574 -1.3604344 2.0842788 -0.92147726 -1.2937561 2.7709312 3.4938006 -7.14741 1.3653841 -4.7127924 -3.134918 -3.3038938 -8.336818 -2.8941188 4.071419 -1.4188566 7.630283 -3.6063733 -3.6809642 3.7019343 -2.6275811 -0.4780839 5.2817583 7.230513 1.5399066 -2.7506123 9.404349 -4.2183723 2.197276 -3.7725618 -4.295782 2.0447328 -0.6103435 -4.78047 -1.7850605 -0.045886673 0.8480358 0.90413165 6.0887375 4.51718 -0.32331422 4.7248526 1.9292641 2.0318818 -3.2320755 0.12668246 0.1198439 -1.2831461 -1.0351077 -0.40390125 -7.8806195 0.33749187 11.053794 3.8401372 -1.1296875 -0.7716942 -0.09317553 2.4511786 -2.2788079 -2.1555402 -2.8439994 -4.030677 3.725391 -0.067744 -1.3758512 -1.1780756 6.892824 2.4183154 1.6272075 -7.095782 -0.41657817 1.2646987 6.4845896 1.3042572 -2.4862554 4.040514 -0.4208316 11.0095215 -6.051023 0.74017483 4.986512 2.0930252 -1.2529892 -2.4491289 1.1087354 -1.3892474 0.079927556 4.9831657 4.566217 4.400754 0.25214958 -4.2963676 0.70323396 -2.260878 5.3144116 1.488866 -0.6361773 -0.3734277 7.8087225 -3.3138664 4.6583333 -4.27799 -2.0657034 5.784641 -4.528948 -0.92735773 3.823111 6.3106155 6.8412566 6.3130593 4.283589 -4.8193417 0.24456958 3.9456744 -11.810649 7.553354 6.8169603 -0.26772872 5.0726733 6.426449 -4.327049 -6.480646 5.5667787 7.0735593 -0.38609356 4.818761 2.947199 8.92185 2.4701824 -4.171448 1.1197029 0.24439257 2.7667246 6.138552 -7.7468953 -4.866217 10.715315 -7.165254 1.3210483 1.6389353 0.38738054 -3.8951826 2.530381 -3.920039 1.0140803 5.35709 6.972755 10.360577 -1.7191416 -8.294398 0.15239598 -6.3053675 -4.975663 3.6487985 0.029340424 7.410422 7.994223 -4.1465917 3.2073252 3.82194 7.3051457 -0.20314653 0.47574967 -3.0969405 -1.5719786 6.194256 4.6085496 -8.775067 -7.1385098 -0.6872835 1.166483 -4.091264 1.0437573 4.7136917 1.240417 0.47961965 0.3583763 2.580418 5.123485 2.9862576 6.4122715 -2.3303163 0.95437896 0.21945073 0.7140462 -1.361406 2.573265 4.209387 2.8712316 -2.0739512 -0.41431946 1.7227485 4.534976 1.2186744 -3.4942632 0.5198468 -0.027074099 -1.2991617 1.0079746 -1.9408809 -2.7325625 3.3750634 -5.945658 -0.7299934 1.0793526 -1.5367068 -2.2860076 1.2943757 -2.7386253 -0.36030576 0.6963718 -3.645445 1.4745358 -10.901262 0.09053482 -4.789201 -1.2850192 -3.546759 4.11345 -1.2321312 -0.6814942 -1.6707554 -1.5390036 0.12381395 1.0249014 6.5506973 2.1145248 -4.032028 0.43920535 -0.9013386 -4.638139 0.0695931 -1.0593727 2.5268543 2.4193933 3.918607 -0.7374338 -3.8921387 1.9807754 5.2243886 0.15584086 0.65370655 2.747532 0.24252787 -1.0311377 4.4746623 -7.532485 -4.669094 -3.0948029 -1.6858852 -1.6751921 -2.7888992 -3.8353639 1.240502 -0.8161465 -0.47661144 -4.5864096 6.5470886 0.9510633 -2.6281972 -5.2318206 0.43137357 1.239363 2.8015828 4.43348 -3.1615415 -3.391405 1.8952702 -1.6586137 -5.638704 -1.9884319 -2.010802 -0.08944708 4.1110024 0.15165049 -1.3128202 -1.8161405 5.2727838 4.2317553 3.9796236 -0.020046696 7.186695 -1.3191695 2.254492 -7.981593 2.841586 -2.092931 0.8875002 4.042128	(2S,5R)-4-dodecyl-2,5-dimethylmorpholine is a 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has S configuration, whilst that adjacent to the nitrogen has R configuration. It is an enantiomer of a (2R,5S)-4-dodecyl-2,5-dimethylmorpholine.
193574	-1.8412343 9.401642 2.7215414 -2.5296545 -2.4784472 -15.613091 -2.3297298 0.85954297 4.171217 1.7696908 3.0589948 -7.540524 -5.709201 5.3337517 1.8913574 -0.23207346 1.191737 -4.460544 -19.016226 8.018663 -7.3652935 -11.226053 -5.5362067 -6.51569 -7.035034 3.60895 2.255194 4.7425075 -1.1066225 -7.8908925 1.4199035 -3.4997337 0.39399236 7.5051765 10.975365 4.163212 -3.4278615 7.360777 -1.6124696 3.210271 -8.633554 0.7955191 -2.4675896 -0.8893253 -3.9547958 1.8146019 -0.14283502 5.378204 -2.3120065 13.200687 6.7401743 0.75576496 4.9389377 1.394406 9.532603 1.2683748 0.3647395 6.896893 -1.9733013 -2.5949662 1.1056253 -8.313314 4.2197986 6.5851617 -3.8380237 -0.32988948 4.879521 1.8296514 -2.491096 -2.6171303 2.4225113 6.574812 -6.2772536 2.5178156 -2.6165714 -3.0237446 -9.5355215 6.0572596 -0.25089088 4.25373 -6.165645 -6.3180137 -1.4214364 3.0630038 3.8318167 -5.258393 6.180146 4.512702 8.216834 -1.5524788 -0.8402589 -4.1722994 -0.05632988 2.2456515 1.4184655 1.7321956 3.7673576 2.1850548 -2.813733 -0.48745933 7.1388187 0.10624748 -8.804336 -4.139348 4.7219977 -1.2290822 -3.9398324 5.601457 0.020307325 1.6373097 -3.742857 -1.5544077 -0.73260105 -1.9015911 8.298285 -5.288159 -4.664128 4.5259833 6.7530603 6.0197654 5.7239256 3.5703137 -10.274451 -1.9464358 3.1793683 -10.109755 9.969577 9.691736 -8.335173 4.1122375 2.2059715 4.3781915 -8.106713 7.6957383 14.337316 0.46205747 0.79187757 -1.9478747 13.488169 5.0073338 -6.1008 -0.40632707 1.6352618 4.5240426 15.529914 -9.179831 -4.500499 8.643099 -6.0616302 1.889236 5.2746067 1.2696587 -9.795523 3.2220676 1.6020201 4.8847694 11.624457 7.5481935 12.2853 -3.372679 -10.947382 1.054092 -3.8776746 -3.4632385 4.0612063 -0.86524034 18.790163 2.40449 -4.307654 2.427411 3.0814953 9.116286 5.2041736 -3.5539193 -3.8305182 1.7625192 12.617938 10.4172945 -4.3326097 -6.409714 -5.828832 -0.8010345 -9.969719 2.14836 2.952129 -1.1019726 1.6041261 -4.0931616 4.4847403 1.7638377 5.5489535 6.429376 2.4201064 0.75286883 1.5271666 5.204485 2.50347 2.295472 0.56984663 -1.2989811 -0.71275055 2.1483846 4.492755 6.685048 4.9254794 -1.312122 -2.2673614 0.27077666 2.277212 3.759072 5.3509183 -2.1056724 -3.8272746 -0.29313493 -2.4327338 5.852509 -3.7404864 0.77844375 6.583926 -5.1360755 -2.4490654 0.14462118 -0.049010694 6.6823697 -6.6324944 -4.684241 -6.727518 3.6591914 -1.2210306 5.191096 1.1615325 3.5500116 -0.22357492 1.1346395 1.4813237 -3.5197277 6.547628 0.11726839 -9.23023 -5.1397195 -2.2773921 -1.5247586 0.63162243 -1.7802649 9.239747 1.5847495 -2.200535 -4.2726455 -2.0764217 1.2739569 5.1265125 3.467223 -3.0419168 6.5669 3.1652148 2.7064762 2.1230552 -8.317442 -3.9940717 4.1514106 -1.0329643 -5.1593575 0.9274017 -1.3779296 0.7994842 -1.0005498 6.316152 1.356324 7.5057244 -4.626322 1.9852083 -0.111391604 -3.2663062 0.70852804 12.399747 12.000313 -1.6558952 -6.0168643 3.4341934 3.0080714 0.0040681064 -1.1094466 1.7460527 1.4058278 11.092188 -4.235597 -4.549611 -0.9270398 9.157613 3.9675713 4.708803 -3.5972986 13.319919 -6.6735244 0.62305224 -10.497369 -3.453997 -1.2049776 7.0608597 3.8462296	Melibionic acid is a disaccharide consisting alpha-D-galactosyl and D-gluconic acid residues joined by a (1->6)-linkage. It is a carbohydrate acid and a disaccharide. It derives from a melibiose.
21589104	-1.6710998 5.03821 0.77062243 -0.49027056 -1.4146479 -13.710695 0.0060762167 -0.113083564 8.415107 3.7494743 -1.2141669 -2.9761932 -6.3570013 6.808909 3.9613388 -1.3050907 3.9574463 -5.588543 -15.646863 8.030801 -5.3814588 -12.361518 -7.0539117 -3.3951185 -5.7131476 2.1281133 1.6596855 4.293427 1.490317 -4.8809476 1.1137415 -2.7780175 1.7213179 5.76638 11.438121 0.4147256 -2.0318253 6.519494 0.30707544 2.085694 -8.177625 3.0129004 0.31523442 0.062453166 -0.24607173 -1.325106 -0.13057718 1.498239 -1.7894223 12.8010025 7.317932 -1.9966489 8.065896 0.7320643 10.511894 1.5803179 -3.5730746 5.120992 -2.7432249 0.5310774 3.67996 -5.6842694 -1.4983784 4.022391 -4.3457384 0.5917816 3.3030512 5.242808 -1.1841791 -5.0317373 1.4395851 2.2893226 -7.2204056 1.5941995 -0.6651012 -5.4258566 -11.074109 7.308011 1.3903921 3.7803984 -6.039089 -5.037399 -1.7645326 1.7984548 3.7830644 -2.6049712 4.293312 1.232421 5.030951 -2.0229125 -1.1837846 0.17069244 -1.3760623 2.2653558 -1.9040369 -2.4266152 5.3182282 2.2313094 -0.9210868 -3.3789291 6.107904 -3.3779993 -9.321825 -0.24197882 7.464174 2.122307 -0.80178523 -0.40138674 -0.22001879 0.824526 -4.7574406 4.0136395 2.0325394 -1.2058783 10.118449 -6.209748 -0.897909 2.784378 7.8579974 5.001084 7.3839774 0.10410133 -7.192514 -4.327852 4.247898 -12.490214 11.394946 5.423186 -8.804783 4.681174 1.7000339 3.7718866 -9.013726 10.082178 15.202012 4.2737703 3.4899976 -3.0632713 9.763124 9.888292 -4.7019224 -0.68654174 1.2712243 2.2157497 13.908869 -4.3354807 -4.3500805 8.505974 -7.458087 0.83349466 5.891305 1.4247093 -7.41477 2.0974605 0.4663005 2.2447972 13.05752 4.0126987 10.335757 -3.473717 -11.824488 2.126783 -4.1088414 0.18040608 3.8260555 -2.934542 18.054214 4.7510414 -8.915328 -1.194674 5.59868 7.4035473 5.5985827 0.41794366 -1.3551679 0.6895946 6.1097593 8.284887 -0.36341637 -0.19920844 -5.109399 1.4115778 -7.9935875 -1.0522486 -0.07413629 -4.6285152 -0.7520225 -3.2543356 2.532647 0.23052065 4.6495905 3.7999787 1.6088762 5.3433414 -0.22945231 3.377906 2.25776 0.43754208 1.3933907 1.0873379 -0.23695877 -2.5172744 3.335092 9.881596 2.6556282 -0.07394114 -0.051941097 -0.13837317 1.8907969 5.937532 1.2542341 -1.0368575 -4.568293 -2.5087605 -2.8802593 4.6852984 -2.1215982 -0.45353156 2.3585112 -5.428198 -1.3370726 -2.738574 -1.514294 6.6891007 -3.6186805 -7.6159987 -5.2954774 1.7278514 2.6425292 1.2214711 1.8407499 3.2901871 2.932004 0.8830853 -1.5837308 -0.28649527 6.8831835 -1.1732748 -7.674341 -4.341217 -3.4736106 -2.7326407 -3.1838362 -0.021750256 6.213696 0.37359223 1.8939946 -2.674112 -2.3767033 -4.3469095 3.4489012 3.3879712 -5.1576076 5.577949 3.9600432 5.4973817 1.6143717 -9.833219 -2.4517155 3.615551 -5.5520897 -2.5648549 0.5636759 -1.2926339 -1.4174153 -1.958251 3.7093112 2.6086407 5.9085336 0.3569133 1.6129514 -0.17758204 0.72509074 2.9289136 8.786541 6.711132 0.9722429 -2.746635 3.639877 3.9492168 -1.9142073 -2.0713334 1.7160105 1.5688417 6.9529448 -6.4818034 -4.294394 -3.1947193 7.196999 3.00569 2.4820023 -4.0057817 11.834737 -1.4272141 0.9904766 -10.639 0.14691916 -4.411517 4.6184864 3.5944376	2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose(1-) is a hexuronate that results from the removal of a proton from the carboxy group of 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose. It is a monocarboxylic acid anion and a hexuronate. It is a conjugate base of a 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose.
11400707	-9.438119 33.90853 19.796083 -1.1330831 4.3770847 -89.07453 9.51237 -1.7480421 54.96385 17.829659 -3.6097047 -22.96248 -43.47491 32.281845 23.797739 -13.472002 23.324007 -37.009556 -107.55864 51.00255 -25.023193 -64.14891 -49.120884 -22.317574 -42.50247 11.122107 9.937325 26.44021 7.2920704 -25.061396 9.554943 -6.7624288 14.109279 38.621204 77.03263 -1.7256379 -22.112457 45.40071 10.130925 -0.6907571 -51.09978 16.436768 -9.475357 5.788886 -12.808448 1.3725259 -4.407084 30.90901 -4.3951025 93.07313 31.120039 -13.7882 43.736324 5.032119 67.55886 1.4043112 -17.742619 41.4347 -17.220661 -9.146378 17.995232 -33.282448 2.0348334 24.976418 -25.540451 -2.5205767 17.478771 18.2107 -4.273777 -35.369194 2.9391184 20.918076 -40.79551 21.49956 2.2377849 -28.477377 -73.64223 52.03599 -6.643917 10.331914 -38.123226 -31.897196 -22.400225 11.520947 23.212141 -7.8735957 41.48781 12.745786 33.874786 -16.913568 -4.2751284 -2.8746972 -1.935889 12.220046 -6.3817644 -24.445393 37.919765 13.963345 0.6929371 -16.033203 41.797417 -2.6071985 -60.696598 -1.7531514 40.99732 20.239956 -1.926183 7.2089114 8.568431 19.78702 -30.773294 28.845201 20.302683 -10.310124 65.4546 -41.75047 -21.053787 20.962908 46.919685 35.011505 43.55186 15.003238 -53.547165 -16.021313 27.122972 -88.49805 69.6032 34.480602 -55.199345 35.081276 -1.132193 16.563627 -51.05438 70.65811 95.53677 21.95711 25.355368 -14.781063 64.50319 60.093536 -38.081764 0.7689994 18.054436 17.884441 98.87592 -31.473562 -35.220642 71.14487 -55.913044 11.462418 42.26726 18.75978 -41.34227 15.778018 -1.9240456 29.483315 80.88035 45.089245 86.35286 -18.591808 -80.050674 4.8136234 -37.401394 -1.9750923 26.853693 -11.223059 126.13726 32.29495 -45.429176 -0.5383109 35.313747 48.514908 36.49378 -13.2891865 -13.856037 4.7409263 55.67782 52.782043 -12.6784725 -6.6495466 -48.77976 11.261304 -43.694294 -0.033374853 5.930824 -17.043436 16.348007 -38.2972 14.359947 -6.0182457 28.48391 23.728844 9.726342 30.951847 3.5844789 34.347622 6.405552 4.031559 8.801345 10.344188 5.0523424 -6.2226467 24.678312 59.143826 25.319674 -5.2648797 -13.410635 2.416016 -3.1826468 37.27715 9.555347 -11.9192095 -36.14689 -18.923056 -24.383448 36.928898 -9.543355 1.6395963 22.29778 -29.486475 -11.384691 -7.106187 -0.657425 41.8816 -17.239258 -44.289505 -44.010033 12.032619 22.828766 19.940596 1.6421824 11.315157 14.592032 7.8379703 -11.3479805 5.7711506 51.68387 -3.1892118 -61.480373 -27.322508 -15.86728 -8.796651 -2.4936562 -9.349632 38.6225 11.796894 6.108486 -32.995052 -10.507434 -8.813625 13.927565 14.601141 -29.07668 24.457489 31.352911 39.333424 -1.20853 -66.94114 -30.910929 16.754467 -33.33901 -28.396254 13.07834 -4.630541 9.862866 -20.407118 32.406906 22.95585 42.118057 -8.174867 4.3627834 4.4984193 4.3888583 2.56116 69.17579 64.87207 -5.584089 -31.200085 32.68935 28.333601 5.700779 -15.660114 7.723867 -0.121464804 44.18937 -39.62586 -26.710398 -19.824266 53.892914 15.448689 18.890593 -24.663006 77.35052 -5.2103 21.86547 -63.050022 -10.755228 -17.646133 36.56862 17.076614	Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc is a branched N-glycan derivative that is an undecasaccharide derivative consisting of nine D-mannosyl residues and two N-acetylglucosamine residues (one at the reducing end). It is a N-glycan derivative, a high-mannose oligosaccharide and a polysaccharide derivative.
3772977	1.7661388 7.2337584 0.009026382 -3.1009698 2.1551976 -7.105159 -5.5991526 3.9272835 -1.0742137 2.6882977 7.7477283 -5.453069 0.81613374 1.6003963 1.5144287 -1.54416 -1.783524 -0.4155457 -4.924773 3.6933177 -5.4718924 -5.2412066 -0.9375386 -4.341581 -2.9655137 -0.31105116 -0.21298668 2.8947477 -1.908544 -3.4584897 -2.6561854 -2.3037086 2.0360014 1.8522048 0.1994494 4.848583 -0.39887625 4.618585 1.2496918 2.672683 -3.0972834 -1.8521274 -0.25951385 -0.11052614 -0.09906791 1.76496 5.7635727 -2.8606234 -3.6175873 0.30581775 6.0966077 -0.968773 2.3293307 3.5833635 0.78189754 -1.9790471 1.1421499 -1.1779312 -5.4645977 0.3389837 2.009544 0.6022076 0.7390072 -1.923979 0.68879354 3.2431872 3.3187873 3.32519 -1.0648686 0.8991131 1.428171 -2.9472284 0.17880106 1.9374212 -2.6436732 -3.583447 -1.3668064 2.7534885 8.198467 0.7839959 -0.59708655 -6.376604 -2.507649 0.45028147 2.0274026 -4.1025596 -1.474413 1.1747621 2.9282484 2.0374334 -1.1352652 -1.5303129 -1.1273423 1.7623621 -1.4716331 1.1796854 3.84647 -3.701272 -3.029345 1.1053756 -1.1808685 0.92371273 -2.43384 -1.0910683 -2.1252766 -1.3529198 0.73912984 -4.5910954 4.260954 0.36808658 -7.3612227 -1.4246925 -0.9557899 0.6269489 2.2203336 -2.4351153 -3.5390778 -0.37829107 0.9557833 4.453117 4.0616956 -1.433114 -4.701806 -6.5494123 5.971987 -2.108797 4.514057 4.256428 -1.7830434 0.8257655 -1.0517879 -4.217664 -4.0558796 3.0148973 0.5395969 2.8213906 0.50444245 -7.8701606 4.2499657 1.8919364 3.3043342 -1.6447344 -0.95614487 3.4652627 7.087315 -2.155258 -0.41921926 7.2215967 -2.2750719 -0.33845705 4.681978 -2.4764774 -3.8196752 -2.682912 0.82929754 0.8391219 3.4754488 0.3452019 -0.9962163 -0.30386913 -2.9523728 -0.39806598 -5.097701 0.29065078 3.2219176 -2.9689074 5.7894883 4.0407143 -5.621458 -5.7561164 2.3531315 0.96501875 4.97031 -4.753857 5.175941 -1.4895811 8.069725 2.6932092 -3.5457923 1.6061581 2.5002334 -0.55446815 -4.2958 -2.1375766 0.25132418 2.5272305 -4.784023 2.7209387 0.27546304 -0.55018145 4.834414 2.1583781 -1.3729901 -2.1333823 -8.550092 -0.6440183 2.0370922 -1.1542914 -1.2455528 -1.4305924 -4.037319 -6.293532 3.339007 2.849503 0.17939839 -0.2662304 1.5577339 -1.231406 3.7144487 4.6963515 -3.316172 5.4011693 -0.65575427 3.8634338 1.911257 -2.0355034 -0.7735195 0.3460812 -1.831649 -1.1249892 1.6471988 -3.4841042 -4.5339723 -2.7590299 -1.6213732 -1.1633261 10.223294 -5.9464126 2.148336 -4.8995123 -0.6963869 7.383945 1.7093843 -0.06376803 0.77783996 1.5105293 -3.7046444 2.1156402 2.984958 1.2299285 3.0538905 -4.318694 -3.3698747 1.113837 1.4205256 -1.5847895 5.7179637 0.52241373 -4.092163 3.544289 -0.27451873 6.1102796 6.636647 -2.4710214 -6.6572084 -2.9163704 4.2864914 -4.973933 1.6474195 -6.527686 2.3757505 -2.919298 0.26970172 2.8041084 -3.2721858 -1.4474702 -0.27939695 3.7300494 3.2512794 3.7105973 2.166672 1.5544626 5.3442845 6.589323 9.002423 -4.1889477 5.9487467 1.1415529 2.8391118 -0.08093895 -6.131965 -4.3138433 -3.343781 2.8741598 4.527937 -2.3133466 2.030063 -0.61551875 1.171401 -1.3291737 6.350534 2.0734346 2.6124816 -3.676301 5.7130065 -0.71086556 -0.0659616 0.18800718 1.8662856 1.7106826	2,4-dinitrophenylhydrazine is a C-nitro compound that is phenylhydrazine substituted at the 2- and 4-positions by nitro groups. It has a role as a reagent. It is a member of phenylhydrazines and a C-nitro compound.
53262866	-4.982755 2.6528504 -2.7357283 -4.708011 -0.2906058 -9.11511 -7.104562 0.9790023 -2.0186374 2.6055183 11.286546 -11.189911 3.1439738 16.938326 10.845777 -0.34571043 6.7586064 0.273728 -16.438341 5.5320826 -2.2340155 -6.9291477 2.0369122 -9.350733 1.5262523 -2.6161866 -0.7118523 14.263679 -3.774941 -2.2059631 0.68345004 -0.8551622 5.8588514 4.723621 1.8634746 6.396008 0.117060825 2.6094186 2.2239563 -4.179897 0.67466915 2.9995134 -1.0379896 -11.043893 2.5274282 -5.19625 11.082103 -6.6031437 3.9403114 10.060017 8.743836 -2.6004121 5.7934794 7.067195 -1.1288277 2.961908 -9.073096 -5.726752 -5.7423787 -4.3486404 -3.9805732 -3.783576 -3.1576638 5.1940594 -1.5622971 -2.002963 1.6979551 0.4659119 -1.4076355 8.10034 5.7517104 -0.4672361 -2.51116 1.8021652 -3.3053603 -4.412409 -10.610281 13.5993595 11.535216 8.548432 -0.09978585 -5.2597866 -1.53771 -0.5900959 1.8748283 -1.7467446 -1.9108393 -6.6395936 14.081382 -3.638581 -3.3615465 -7.998917 2.2369597 -0.26028678 4.6449976 3.1205146 3.455585 0.93970335 -5.1891923 -0.5615248 1.0279874 -10.580151 -10.740487 -4.372535 5.449661 3.5265558 -1.5719146 -7.34944 4.147584 -0.7166475 -5.708942 -3.42922 -6.736629 -2.1657217 8.484671 -6.180814 2.3676977 -0.6560401 3.0894806 9.586964 6.242274 0.91751766 -2.8229113 -0.22794867 10.758192 -10.715741 7.196511 7.5019298 -6.840394 3.498238 4.540907 2.019556 -13.237544 0.9924606 13.410724 7.4796343 -3.8454459 -3.2908664 8.757812 10.97104 -7.2786484 -2.2388134 -4.4802413 6.136029 12.740852 -14.489829 -3.0494008 -0.9908795 -10.8079815 3.594371 10.010098 -5.018707 -21.693817 6.4152584 -3.454833 4.414613 8.338552 3.4432857 2.4175346 -11.334109 -7.0987897 1.0101842 -2.139245 -5.5114965 12.106844 -4.615999 12.78672 8.800651 -4.183715 -4.824499 1.5287626 4.8421483 7.6088333 -1.7650774 2.0166297 -3.16728 7.3624945 4.119722 -6.66432 2.030712 6.878518 -2.2028532 -11.663835 -5.7230167 7.0257397 -3.4234285 -9.9967575 4.686571 -0.9491882 2.8620167 4.8311796 0.05367516 2.8918812 -0.8057193 -8.02296 -0.6935422 5.894969 -4.3428373 -0.60949403 -0.96172875 4.4991007 -10.123517 4.3476095 3.4646368 -0.84133947 -0.5328197 -1.7291641 -3.2558894 7.521754 2.531228 -4.669502 9.860998 0.19104165 -2.678986 6.0091257 1.0585628 -0.6180279 6.521019 1.5864469 -4.967583 4.3780074 -8.323918 -7.8811903 0.10368247 -10.42331 -0.24035075 8.844393 -2.877706 2.3289566 -5.973174 5.424212 12.16815 1.369735 -5.23855 -3.6861234 0.6738816 -3.914591 -0.9102136 -0.94244576 -4.8159046 0.015459165 -5.6717086 -4.801286 -1.6246877 1.4961016 -1.9573498 4.4215384 -1.2271717 -3.201919 3.9197896 -0.6280111 7.5393577 6.209965 0.622526 -3.6860144 -3.0134244 2.749769 -8.496412 1.3559402 -7.4458733 -2.0851755 -9.248962 -9.151151 5.5325 -9.364675 1.7345586 -0.40486336 3.2480707 1.0825614 6.2301292 3.5967586 -4.3643446 0.86193675 14.829673 11.865166 -3.2693758 6.3143177 7.8086586 5.135704 -1.1600316 -14.665744 -6.684181 -9.88979 8.6254425 8.790227 -7.5167475 6.147029 0.01566337 10.545694 2.4252224 2.2609832 2.822396 10.107571 -2.5333948 2.6172588 -6.2682314 2.591426 -1.4112153 3.29206 7.1239357	Prenylterphenyllin A is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3'' and hydroxy groups at positions 2', 3, 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene.
92136155	-0.5837524 2.4140513 -0.8639815 -0.2562687 -0.75425625 -4.744852 -1.8661714 2.1177285 -1.7919612 2.5821877 4.446444 -3.3200183 -1.1367568 2.144288 1.3090339 -2.8722596 -0.3744028 -0.33072543 -5.8808155 2.1183145 -4.3859086 -2.3603387 -1.2600847 -1.8587713 -1.8258133 0.065282464 1.6144497 2.3645742 -3.5566974 -1.3366424 -1.6982071 -2.0019906 -1.4602593 3.0688748 2.4954162 3.3270135 -0.5692222 2.0969863 -1.9292433 0.6822857 -0.364932 -1.7733257 0.86442906 2.0581284 -3.3228774 1.4312124 2.5876966 -0.9215188 -2.6795344 2.608631 2.4288328 1.9761423 2.9632072 1.8058501 -0.51235867 1.6317017 -1.7454003 0.8569976 -1.5368532 -1.7632364 1.5951273 -1.2943239 0.69676745 0.34135646 -2.432601 0.9334945 2.1054142 1.1054478 0.88415676 -1.3603095 2.3181849 0.11706932 -0.7076073 -0.24080722 -1.5507098 -1.3243749 -2.639597 2.642276 2.7181683 3.8405328 -0.79996157 -2.1655982 -0.64065474 1.6159481 0.02691283 -2.1274304 -1.9199487 1.5676271 3.2129238 0.4760353 0.10522505 -0.26192805 -1.5836476 0.9072726 -0.86821026 1.9881988 2.5222287 -1.4209646 -1.918614 1.5477442 -1.0058303 0.6160049 -3.2563944 -0.38175032 -0.09060943 -0.42046183 -2.5134907 0.18334678 1.5416509 -0.14177367 -5.9238358 -0.9049579 -0.74703497 -1.314951 1.0638154 0.7582567 -0.74706537 1.1803415 -0.42465964 4.5309453 3.202572 0.6167104 -2.979652 -2.4606044 1.4477946 -2.148443 3.6932678 1.4579172 -0.7958324 0.7620876 2.7884705 -0.58387786 -0.35316086 1.0299165 0.9747423 -2.1645825 2.7788792 -1.8173441 2.8264325 1.0494514 -1.5985763 -0.23566511 0.59773743 1.8675487 4.761267 -1.3045024 -1.6463064 2.9162943 -0.019008234 -1.1854622 1.7478805 -2.1090527 -0.88014543 -1.4078104 0.92514944 0.35878402 1.3780938 0.24721697 1.9077686 0.3180299 -1.4912573 1.9364338 -1.351579 0.34025633 1.9695199 -1.1885616 1.9961549 -0.05659275 -1.6263623 -0.2706206 0.9598176 2.9493825 1.282329 -1.1384131 -0.7714789 1.2402359 4.320348 3.3327098 -0.89134485 -3.173316 0.0050109625 2.7129993 -3.1674147 0.27414352 1.1039444 1.6171583 -0.074968286 -0.15226033 2.6038992 1.3008845 2.6357927 4.2123365 2.0578558 0.48808038 -0.87753487 0.20227256 2.7098475 1.0008433 -0.21744284 -0.72582585 -1.5685705 -3.0640574 2.8255768 2.650819 1.8793851 1.5318811 -0.38051566 0.23903139 2.7940934 2.164263 -0.68834156 0.3016688 -0.22985488 -0.25229466 0.6971686 -1.222225 0.66021866 -2.0259962 -0.86331266 -1.5367842 -1.9186432 0.4904777 -1.6717042 1.6299382 -1.3776118 -1.8239982 -0.96745 1.4242629 -0.83008456 2.1835217 -0.61774373 2.35418 0.08025249 1.4774742 1.6789334 -1.417759 1.407713 -0.83816564 -2.3262765 -2.266538 -0.3935007 -1.2776486 0.09532079 -1.2943434 1.335948 1.7159613 0.8903259 -0.6238884 -1.6666183 1.3583221 1.4074525 1.867298 1.3697867 1.7257351 -1.8032831 -2.0234895 1.3874718 -1.4301289 -0.17694724 0.062960446 2.126565 -1.7821378 0.6500025 -0.07006066 -0.009839319 -0.76149976 2.0758576 1.332764 2.1684191 1.2215751 0.8017938 -0.98924667 -1.1000696 2.294192 3.5642266 2.0226753 1.3921387 -0.5347682 2.7007427 -1.128009 -2.8338406 -0.33507416 -1.7692271 2.398416 5.8595037 -2.0580816 0.98398453 0.38836518 3.9560637 2.2025704 4.1910577 -1.4566884 3.38411 -1.9979683 -0.7385922 -0.95381945 -1.8673229 0.46612754 3.2291296 0.4913598	L-3-sulfolactaldehyde(1-) is a 3-sulfolactaldehyde(1-) in which the stereocentre at position 3 has S-configuration. It is a conjugate base of a L-3-sulfolactaldehyde. It is an enantiomer of a D-3-sulfolactaldehyde(1-).
91677	-1.7155366 4.5652122 -3.492854 1.0834454 0.8896216 -3.033302 -9.347751 -1.2679992 -3.6917088 3.7170997 6.0102215 -3.6990988 -1.9797088 6.4796753 -1.7077341 2.2088945 5.9809575 -0.5750311 -8.896039 5.955838 -8.752732 -0.64388883 0.082600474 -4.8102856 -3.4789348 0.114935 -0.6529413 6.163424 1.9162345 -2.1741233 -3.0191605 -0.44766915 3.996554 6.5564013 0.04960288 2.0357442 6.664431 1.0456187 -1.9740509 -1.0559309 -4.6229067 -1.4178109 2.4489784 -1.6740408 -4.2054453 -3.4498858 5.8871303 -5.445763 -0.3531249 -0.32838038 4.8641777 2.568237 5.160022 -1.0582223 -1.0836136 3.4229434 -1.9708028 -4.306927 -5.161002 -1.4832717 2.7008293 0.3101287 0.49795535 2.846501 0.30534258 1.0425318 2.257733 1.6186861 1.6004287 1.7039902 -2.1462357 4.827166 0.61100703 0.44523543 -1.2131083 -3.1731193 0.99457365 4.3086715 8.166266 2.191059 4.2928314 -2.7775877 1.2786579 1.067485 0.80182004 -4.549768 3.531 0.9629831 9.876692 -1.7895098 -3.0783489 -6.864538 1.4850411 0.78415275 -2.6773849 3.692683 0.5271975 -0.4275093 -4.277639 1.9035343 2.1908143 -1.593052 -2.4802449 -1.1643157 1.4450947 3.1822622 0.2631334 1.0860025 -1.0603023 6.35 -3.2708333 -3.5403247 -1.2374038 -2.9914978 1.9612337 -3.6429975 -1.9067473 1.9542041 0.8115989 2.295526 2.5568533 -5.1727424 -6.1063786 -2.5475008 2.4461918 -5.542992 7.242731 5.7171288 1.3048879 4.315178 5.193787 -3.9617205 -9.781851 6.3767447 7.0387764 4.4706755 2.4850733 -2.301226 0.99838114 1.6183723 -0.10026881 1.6240371 3.7323518 5.057962 7.768963 -7.045023 -3.9793751 6.8430386 -4.741974 1.295457 3.4760623 -5.544235 -4.7477 2.2933092 -1.4546242 -1.8499035 5.6284094 2.1709814 -0.07374174 -2.9932716 -0.66963714 -0.9412158 -6.504509 -1.1740376 -1.8095325 -4.733663 12.128656 1.6992183 -4.9560013 -3.508379 -3.071781 -1.0739865 8.334854 -1.4074937 6.1891894 -7.0543365 5.361576 0.47702253 -4.2081146 2.7642474 7.1785035 2.8797383 -3.1733859 -3.0619802 6.4770603 -0.14957212 -6.540996 3.283004 1.8581965 1.9182298 10.26484 1.4439921 0.25282294 -4.981127 -2.4411087 -0.06535117 3.068786 -2.1045024 -1.9587996 3.2080612 2.7859306 -4.7329698 1.6657451 1.8989189 1.1446354 2.4453332 -1.505463 -3.5207849 3.3155572 2.8613849 -1.4196565 4.762977 2.9904304 2.8618407 5.986678 2.4566348 -3.6729188 1.5745754 -5.9352016 -1.5493422 5.976374 -8.941866 -5.0258875 -4.727859 -5.879544 -2.2069356 1.7668334 -4.14082 1.7444441 -1.5497003 4.0125866 8.729002 3.826661 -0.48194262 -0.5049279 2.8513498 -1.0153468 3.365964 0.37797275 0.13990822 -0.45784807 -4.346215 -3.1573045 5.591524 -2.10532 -2.3191566 5.5553174 2.8391628 -7.6591196 -0.35357952 3.799492 8.086113 6.4133687 -0.31817693 -7.097603 0.77882135 3.1344104 -5.0029225 0.39537257 -3.0973275 -1.923239 1.483184 -3.916419 0.5316547 -6.1089716 -4.2414584 -0.6031415 -0.97178644 2.1526694 3.028251 2.4256573 -2.819397 1.7637268 4.0734296 12.768847 -5.566434 1.2126762 1.7845937 -3.4100254 -2.9954255 -8.990363 -4.195455 -7.257512 4.737843 3.4265537 -1.3709022 -1.7942462 -4.513909 1.1044148 2.2359848 2.3192506 2.1074116 7.107712 -4.546492 4.223528 -5.635114 2.0563323 5.9039063 0.9869206 3.3676429	Flurochloridone is a member of pyrrolidines, a member of (trifluoromethyl)benzenes and an organochlorine compound. It has a role as a carotenoid biosynthesis inhibitor, an agrochemical and a herbicide.
10296	-1.5546218 2.8210356 -1.1028584 -1.9062726 -0.7628936 -4.2075505 -2.573062 1.1124117 -3.4630644 0.99044716 2.4110985 -3.0666 0.40655765 1.7338878 1.068058 -0.90278846 -0.35558903 -0.18509276 -4.175402 2.4391742 -3.2585557 -1.0064988 0.119722 -3.4111595 -0.5216955 -0.7883065 -0.64265954 2.8423889 -0.83984244 -3.079198 -1.0671867 -1.6133848 0.72486067 1.6256666 0.30716556 2.9331236 1.1949309 1.1796656 -0.7786397 2.052975 -2.4486 1.6710763 1.1707402 -1.2744334 -2.7235155 -1.0963035 3.367742 -0.92508674 -1.0475582 1.6340419 3.8887794 0.99183697 0.3180151 0.72970814 -1.0199878 -0.32642773 -0.47660062 -1.4744298 -1.8355546 -0.14640355 -0.85158604 -1.0044537 0.90103185 2.4952354 -1.4191312 2.1783583 0.1991104 0.11583646 -0.45750552 1.0036677 -0.11098841 3.633812 -2.075057 0.03772311 -1.384226 -0.98845017 -2.1277306 2.598332 1.1401203 3.7813134 0.44281426 -1.3070276 0.4599815 0.9747079 -0.98950934 -2.5167863 0.4472116 -0.75026834 3.8490295 0.42599896 -0.790749 -3.8158534 -0.39958778 2.092221 0.0071235076 1.766143 -0.8647965 0.044516344 -4.308366 -0.49051708 -0.8813856 -1.1862967 -2.047396 -1.9667077 0.85795194 0.096594036 -1.4693606 -1.4639978 -0.08393281 0.26626638 -0.50070673 -4.012292 -3.2240858 -1.048748 1.8014734 -1.7652388 2.3268757 1.8805838 -0.0640879 2.3373127 -0.3244777 0.044098888 -2.531457 -0.7600374 3.0007172 -2.8767982 2.4328363 3.7157826 0.117640294 -1.1044196 3.2890706 0.44365034 -4.2699485 0.9725759 2.1337736 1.3406538 -2.220512 -2.4078825 1.710826 0.48742726 -1.8108455 0.45933735 -0.2104684 1.9833988 6.1687975 -4.2357764 -0.66033894 0.43271488 -2.0694344 1.1461592 3.4659414 -3.8171525 -6.0561204 1.6613872 0.5658467 -0.02558539 1.8210751 -0.13937968 0.78259504 -3.619573 -0.8636286 -0.27961957 -1.1742604 -1.9506894 0.6011154 -1.4803685 5.849699 2.0077136 -1.3145905 -1.7055974 -0.87007654 -0.124147564 2.7710595 0.6666595 1.3172214 -2.5323029 3.6977067 0.8418776 -4.5507894 -2.3675945 4.329025 -0.65121996 -3.300906 0.3004161 2.4599528 1.5245321 -3.8925824 1.5583214 -0.60471344 0.65444565 3.777096 0.08985321 0.559419 -2.807775 -2.3705313 -1.3558587 2.6384044 0.9816797 -0.26976317 -0.4211805 -0.89865756 -3.1845274 1.1148256 2.2357433 0.19816317 -0.24416764 1.4837894 -1.0398761 3.211818 1.6312459 0.5008496 2.163471 -0.21688075 1.1021712 2.637321 0.5071248 -2.652287 1.2069216 0.9901138 -1.5445447 0.7747532 -2.3963344 -3.0895302 -1.0236213 -5.01501 0.68448156 1.6340559 0.6682508 -1.1458912 0.26277664 1.7457882 4.93956 -0.062496774 -0.82800895 -0.30004746 -0.3341365 -1.4294153 -0.04239636 -0.11411988 -0.97210157 -0.73896396 -1.0669155 -0.9520276 0.48000944 -0.29440486 -1.9203749 0.37770656 -0.4248036 -3.2216763 0.8719681 1.6824065 3.4869592 0.9831388 -0.2474831 -2.3606262 0.0945691 2.0719075 -1.6117908 0.5162713 -1.2727536 -1.0336784 -1.2256957 -2.5095584 0.95459855 -2.420582 -0.4467654 -0.19718564 0.30844498 1.0465269 0.9339877 0.8737922 -1.5615302 0.59324586 4.065032 5.1272473 -1.789861 1.1526808 1.856003 -0.82209337 -1.137294 -4.158148 -2.994358 -1.9446492 3.3583815 2.4328136 -0.8048693 2.139878 -0.24459559 2.3232641 -0.23370102 2.6535413 0.1668138 3.034326 -2.7767677 -0.28196195 -2.7665708 -0.55491984 -0.012063533 1.1589237 2.041252	Hydratropic acid is a 2-arylpropionic acid carrying a phenyl group at position 2. It is a metabolite of alpha-methylstyrene (AMS), a volatile hydrocarbon. It has a role as a human xenobiotic metabolite. It derives from a phenylacetic acid.
9566174	-1.1458662 6.2327757 -3.2804441 -3.9353404 0.7786447 -6.7014184 -9.507736 5.238221 -5.0402827 4.6210337 7.096799 -6.558836 1.114158 6.0593414 4.5772133 -3.3991084 3.8751237 1.0430624 -10.564188 4.4201927 -4.891464 -2.14505 -1.1367774 -5.914393 -0.06687624 -1.8911979 -0.5657164 6.800238 -3.5977082 -6.305978 -1.4773515 -0.8413726 3.971464 2.2466857 0.22444348 4.222462 4.0661774 3.2761438 1.2312247 0.97832584 -2.7164128 2.920442 0.31403896 -2.8474429 -1.4588292 -2.8382444 7.497282 -5.07319 -2.4471319 2.1914768 7.192792 0.41308278 4.3099446 3.6257057 -1.5921566 -1.2306978 -4.4137535 -5.7986746 -5.4140716 0.13106498 0.9748384 -1.2392613 -0.0604901 1.4841007 -2.4302895 3.798894 -0.05152511 0.67466384 -0.44473326 2.2126215 -0.10834736 1.8495138 -3.5382242 1.1799752 -3.0867038 -1.013058 -6.542848 5.8005357 5.836478 8.492256 1.2468073 -4.579239 1.7206764 1.7050973 -1.8937575 -1.4754108 1.1578349 -2.412942 7.143366 -1.8566664 -2.8720424 -5.893398 -0.96362764 1.5593699 0.15438391 -0.57620054 0.0498098 -0.9212668 -6.0808506 -0.8158307 -3.5763266 -3.5874295 -5.326969 -4.1060257 4.7238727 0.6679823 1.9913659 -5.6652374 1.8017828 0.37681645 -2.9199858 -3.227151 -5.6597667 -2.6713045 6.359221 -4.3107543 3.1589768 2.513193 1.6383626 7.1029253 2.5282247 -3.3369894 -4.1868734 -1.7770967 8.511772 -6.6915927 6.4096136 6.3022857 0.95139587 2.2240589 5.722914 0.98802 -6.63357 3.8093524 6.6490164 2.0226967 -2.727916 -8.50706 0.7016277 7.010692 -1.1410186 -0.74881387 0.41899088 5.4816628 9.913068 -7.205522 -0.4661422 2.2282488 -8.36037 0.028311186 9.676018 -4.5432467 -10.918374 1.3852222 -1.1813169 -1.5242391 3.028721 -0.4342376 2.482461 -8.526262 -2.0243568 0.12540278 -3.4805543 -3.129866 7.4977536 -4.2449455 11.056952 3.8930757 -3.2081895 -4.7866025 -1.519589 -1.5979604 7.2889338 -1.362015 2.3737655 -3.0837955 4.336499 -0.691358 -5.067759 -0.9467167 7.2372265 -1.5314932 -5.896236 -2.4142897 4.174641 0.55352974 -7.149924 2.7974012 -2.485898 -0.7581682 10.133794 -2.372606 -0.10561222 -1.2356578 -6.027626 -2.5136235 4.4654894 -0.63797 -1.1110778 -2.1915967 -0.16123897 -10.719661 0.7425934 4.4280887 -0.3972072 3.0718622 1.6779689 -1.4176203 8.110369 3.4979599 -1.0051806 7.896223 4.069723 1.8190352 5.6869698 2.256164 -2.3173952 2.872245 -2.347586 -2.774791 2.2008102 -8.24775 -7.2313023 -4.4379234 -5.9665523 2.6140835 8.590792 -4.1422243 1.6657224 -3.8723402 -0.29891935 8.213252 2.6619902 -2.055505 -2.9278743 1.1618688 -4.2979746 0.47727582 1.2475204 -1.4597226 1.4989048 -7.061302 -5.522784 -0.10214985 0.120288014 -2.3817093 5.6807947 1.1630552 -5.4905033 3.3522637 3.145999 5.882768 5.072173 -1.4319292 -5.8653274 1.0012228 5.1014175 -5.204086 0.4815425 -7.4216986 -0.9252428 -4.533933 -5.2917085 3.9428434 -7.191701 -1.0945283 -3.7880876 2.197927 1.143103 5.507312 1.6450747 -2.0595467 2.8961987 9.203925 10.1219425 -5.2971697 3.4938667 6.2623215 -0.51325727 0.53358924 -8.70272 -6.695995 -4.58692 7.431097 4.355881 -3.7729895 5.081598 -0.786153 4.329269 0.07376389 3.3153665 1.876187 5.7504854 -2.33283 3.0720258 -3.5793009 2.1110935 1.7435701 1.5491341 4.7399564	N'-[(4-oxo-4H-chromen-3-yl)methylene]nicotinohydrazide is a carbohydrazide that is nicotinohydrazide in which the terminal nitrogen has undergone formal condensation with the aldehyde group of 4-oxo-4H-chromene-3-carbaldehyde. It is an inhibitor of STAT5 (Signal Transducer and Activator of Transcription 5) protein. It has a role as a signal transducer and activator of transcription 5 protein inhibitor. It is a carbohydrazide, a member of chromones and a member of pyridines.
131801260	-0.5323468 5.071532 1.6561819 -1.0265731 2.18158 -5.6172924 -4.431078 3.729882 -1.0178876 2.199915 4.7179418 -3.6086533 1.7254133 5.8617644 3.7728443 -2.2425196 1.0169189 2.2178054 -7.508109 4.703838 -5.6521397 -3.4159544 -3.6278393 -5.170833 -3.163174 1.2988923 -0.94055146 5.9210253 -3.720298 -2.6270785 -1.8507859 -2.3722076 2.298483 0.889402 3.0100248 3.1276464 2.3828208 4.1887035 -1.9043506 0.74424684 -2.8321602 -1.0695395 -0.5528847 -3.38178 -1.3099504 -0.7456152 6.6110554 -2.0779154 -1.3986422 1.334552 6.9794517 -1.3909093 4.5966625 1.9982706 2.027934 -3.5945704 -1.5825485 -3.8619428 -5.4745283 -1.2241999 -1.7254173 -0.9162469 0.3114019 2.2742455 1.5546755 2.451395 -2.2291002 -1.0849738 1.3885777 0.5073795 -0.24928655 2.6724 -2.9529822 0.3192997 -1.6741943 -0.22126096 -5.054711 2.8014958 4.054838 5.8043556 1.2312951 -1.6009927 0.4544112 -0.66604227 -3.056101 -1.6146607 4.4680357 -0.5559627 5.3355417 0.7772882 -1.198778 -1.1669 0.79814684 -1.2260752 -0.41676056 2.2896047 2.4645092 -0.034386195 -2.2578254 -0.21736875 0.89727145 -0.40625814 -5.3499937 -2.7156703 0.3066727 -0.73833925 2.510574 -4.8588586 2.9393504 2.857597 -2.0574887 -5.0324087 -2.947593 0.37964204 7.5482955 -1.8525505 3.780887 -1.6682286 2.611651 4.1128154 5.489648 -0.6702338 -7.8385196 0.33550125 5.1244936 -7.478653 5.49061 4.6920943 1.2462587 4.0400386 6.042294 -0.4030836 -6.042877 2.8756232 6.172511 3.1086073 1.7696286 -4.555786 4.566778 5.354431 -3.1107733 0.16487482 -0.15822788 4.055499 7.384766 -6.4801483 1.1619843 3.0819843 -5.699134 3.668177 5.4494305 0.015891701 -11.577605 -1.8001521 -0.29251406 1.50913 5.5349374 1.8613226 2.6746254 -3.615291 -1.7292095 3.175527 -3.2993603 -4.9547787 5.1363897 -4.3000665 4.340188 2.98241 -3.7601252 -1.1017367 0.17021158 2.5531826 3.6746001 -2.504767 1.5989981 -3.0102644 3.8913963 1.7557449 -1.1448915 -3.8758276 5.334669 -0.22741033 -2.6414042 -3.1224647 3.6572483 -2.6145759 -3.4459162 2.4651835 1.0498178 1.2554921 4.9619236 3.5428925 -1.0807171 0.029154316 -5.7081537 0.040514827 2.1072912 -1.303734 -2.0432162 -1.5399562 -1.7301806 -7.4110913 5.1889358 2.9960747 -0.068737626 1.0927981 -0.31201392 1.2334768 5.97151 5.183116 -3.0311155 4.3991623 0.33866194 -1.3183198 1.8264096 -0.6572669 -2.1524742 3.8241386 2.345922 -2.0787942 0.573485 -5.306421 -4.023742 -0.06309976 -6.1847773 -2.4436867 3.2922924 -2.5958958 1.305757 -2.0831108 -0.86211205 5.6792393 1.1892155 -0.8642984 0.06259138 -2.0037994 2.2450702 -1.2527003 1.5345713 1.5255914 2.6854172 -3.0754557 -1.0313078 -2.4837835 3.6896188 -1.8130306 0.75734365 1.8710865 -0.7473717 3.2923818 1.1417773 3.5274231 3.494165 0.03345351 -4.078942 -0.91228515 1.7899427 -8.037422 1.3983797 -2.8675737 0.98643875 -0.8341017 -2.9853868 -0.82620144 -2.5139544 -0.4353604 -0.7624379 -0.043088213 2.00582 1.6064441 2.340316 -0.41391855 1.8118502 4.684113 9.0713415 -2.3543806 4.5053225 -0.49199724 -0.23775499 -0.8231039 -1.3991185 -8.119113 -8.4461 2.9688547 5.2321396 -4.9459677 3.1607728 -0.98774606 3.8521588 -0.8439566 3.7614014 2.6995268 4.7584333 -4.559952 1.7791848 -1.1828802 -1.8926212 1.5888145 3.4781516 3.1691537	Baeocystin(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and protonation of the amino group of baeocystin; major species at pH 7.3. It is a conjugate base of a baeocystin.
132472309	2.4262586 7.3776493 1.067391 -4.5820723 -6.8103356 -13.23097 -2.9067972 -2.5034707 6.205864 7.13495 4.657806 -5.200728 -5.389909 12.060146 3.156849 0.6406415 10.084988 -5.1893263 -18.42173 10.085505 -7.2040157 -16.15917 -11.727987 -2.01861 -10.780616 1.8467169 1.2712551 11.936787 0.67944944 -7.9259896 2.65118 -2.9728212 -2.0814304 8.565565 18.115343 0.6818629 -2.9892168 9.217141 -4.179745 0.99736637 -9.185418 3.845572 7.4520636 -2.102689 -0.9875722 -2.3961813 1.5679488 0.41358328 -3.5415509 12.633373 11.281002 -5.9400616 7.4643884 -0.77390957 9.010958 6.4311132 -2.975646 8.916437 -3.827537 0.7807974 5.4898925 -6.8993983 -2.5514503 13.57715 -6.06862 -0.057845794 4.7185535 6.1558957 1.9914773 -8.019538 -2.7012293 5.208458 -11.348748 0.04167767 1.1730129 -6.309457 -10.246503 11.708501 2.9545102 8.61145 -8.915336 -4.0850205 -1.8168832 7.192486 4.3586535 -7.5634656 5.5717645 -2.7071726 11.279354 -4.4419885 1.0569975 0.14586832 -2.9736817 2.9304361 -4.2492924 4.39303 3.5051553 2.9061947 -3.935918 -3.6135783 7.469445 -8.185197 -11.498354 0.0022268519 7.7471285 4.4780564 -5.11628 -7.372545 -4.714084 7.3104796 -8.371805 2.6631527 3.822515 -1.2968276 13.537649 -7.8128715 0.18210316 3.360088 8.364665 7.051812 5.5114474 2.6666605 -7.2295327 -3.1388059 8.051268 -17.813303 14.655422 7.7195587 -8.451068 7.734958 3.5982594 2.255772 -15.495749 9.393187 16.724586 4.0096517 5.869785 -0.3321885 14.680615 11.205239 -6.4562736 0.482296 -0.70084536 2.5006826 9.837973 -8.667376 -8.20767 11.141017 -7.976247 0.885573 0.20754129 1.914537 -10.052389 3.264947 4.21171 0.17873009 11.451696 6.1872473 10.536132 -5.3260217 -12.411082 2.6985812 -5.5112967 -2.0840533 -3.9914923 -3.2071278 18.595327 6.086644 -10.367324 -2.2444713 3.8391132 9.779087 4.1353006 0.051424116 -4.1067476 -2.1733935 5.7187195 10.552766 -3.0306838 -1.300825 -5.8612337 4.0446553 -9.700544 1.1160996 2.702958 -4.178213 -3.051747 0.015564486 2.8943717 1.8505822 8.501912 8.199083 3.7711363 -1.0849414 3.3391514 1.896993 6.559898 0.86380863 3.907412 3.3839986 1.6111541 1.108024 5.8469257 12.448318 5.0983205 2.5325062 2.960684 0.7559103 3.5566323 8.200113 1.1741838 -2.5507755 -6.58097 -6.186827 -0.526757 4.427737 0.28122178 -2.1211472 1.5501258 -0.70978403 0.6970074 -4.722353 -3.2228374 5.103979 -4.292019 -7.5484915 -6.0930057 2.1295917 0.8242599 5.6592875 0.92814016 2.873555 3.6679397 -1.8224759 1.8619703 1.3267872 5.5670257 -0.33567545 -7.534704 -8.5402565 -4.862175 -1.1002873 -3.3053916 0.93317014 1.4675692 -1.1482865 -1.2092016 1.5913057 -2.8203893 -6.01535 4.602766 1.5141201 -3.8915834 6.5660596 4.161361 6.981666 3.6186607 -8.23452 -0.17846462 4.382189 -8.327569 -0.5624674 -3.4566765 -1.8968493 -3.5151901 -2.7395835 4.49885 0.13503921 7.664538 -1.7605803 -0.23005787 -2.4380682 -3.443997 5.845839 10.876142 3.4744177 0.82362247 -0.5708365 1.1202054 -0.6458826 -8.326555 -4.071365 -1.1862792 3.3369672 4.8575816 -7.623701 -9.343797 -3.2733316 10.457549 4.7660823 4.513873 -5.1691914 17.924093 -2.2486186 -2.709948 -14.3078375 -0.54673135 -5.265997 4.751731 6.3571606	4'-O-demethylsordarin(1-) is a 3-oxo monocarboxylic acid anion that is the conjugate base of 4'-O-demethylsordarin, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4'-O-demethylsordarin.
6921545	-2.2406921 2.3074129 1.169498 -1.9745028 0.22106864 -6.701259 -3.3749878 1.1849344 -2.0831766 0.95745707 5.6220007 -5.174537 1.5332004 5.277478 2.3152606 -1.1564553 -0.4834172 1.7571479 -6.4796195 4.063347 -5.6063795 -3.4938533 -1.6200866 -5.3530874 -0.48389524 0.7711323 -0.00088587403 4.878424 -2.1929283 -2.7430522 -1.1990134 -3.698163 2.374062 2.0382328 1.3987658 2.4701037 0.5544688 2.9707232 0.2869821 2.848712 -1.2265372 -1.3905257 -0.28017464 -2.8222268 -0.38729736 -1.8008733 4.392636 -1.1015333 -0.73180354 3.4964592 5.749044 -0.37071976 3.3336449 2.861813 0.5947783 -1.8949938 -0.71015835 -3.7067492 -4.0820704 -0.4541111 -2.753491 0.03244997 -0.8942077 1.34922 -1.9413099 1.2623857 -0.6107885 -0.93844676 0.9475973 0.8649866 0.373265 2.8791478 -1.4192737 -0.70310766 -2.8712797 -0.13257244 -4.7479496 2.8546343 2.5499346 7.046289 0.18843274 -2.5442367 0.029729918 0.6995838 -0.1334735 -1.0950055 1.9351151 0.44080177 2.8396044 0.7985016 -1.4586931 -0.6458142 -1.0944092 0.16381797 -0.83850175 1.505974 0.2603539 0.39052084 -5.1372123 -1.0797124 -0.87886924 -1.8384284 -5.0471163 -3.267533 2.104402 -0.51414645 2.4192991 -5.69989 0.20189682 2.398945 -0.6997234 -5.2975187 -3.7234793 0.11025773 5.837137 -2.7646794 4.5050683 0.21649623 3.0850742 3.6971943 3.6150105 -1.3921771 -4.612773 -0.23962702 4.7453966 -5.6102543 4.7169795 5.3344913 0.36606547 1.4669987 6.396926 -0.33544898 -6.44757 1.7311802 5.5490427 2.835324 -0.6180664 -4.323597 3.9816096 4.198883 -3.1561506 -0.53379047 0.7345557 5.0768576 8.064771 -5.134358 0.8086943 1.0019847 -4.101579 2.9858007 4.1806726 0.61840177 -10.421398 -0.39848983 -0.0050009936 0.41747773 5.245325 0.22323073 2.0224206 -4.309013 -3.0394168 2.080103 -1.2087933 -5.319554 4.74036 -6.527125 5.490608 2.8880415 -3.2575912 0.19219661 -1.2043477 1.7145889 2.8702297 -2.6092107 2.8087866 -3.0727544 3.6827621 1.3975332 -2.4518614 -4.31006 7.671181 0.14371333 -3.150635 -1.1992761 4.2171707 -2.6387327 -5.986907 2.9927063 0.2714378 1.6772097 6.609992 2.217908 -0.06674069 -1.8932587 -6.0061383 0.85874397 1.647219 -0.65318006 -0.44121987 -1.7318027 -0.6459254 -5.538793 2.4776773 1.0069667 -0.47599688 0.94707584 0.92652977 -0.0046319366 4.455002 3.6529794 -2.2109628 4.0855074 0.17117827 -0.26077512 4.366239 0.91819036 -3.6859188 2.2894626 -0.17703071 -1.7341696 2.0005283 -2.919064 -3.74795 -1.2137072 -7.0323505 -0.5646756 2.7303212 -2.8660204 -0.107970774 -0.58184654 -0.06707302 6.2937307 -0.11559726 -2.6961462 0.4940745 -0.83298963 0.96719754 -0.31434032 1.2877986 1.2671921 3.3011022 -2.7778845 -2.4658754 -1.7813277 0.84018147 -3.1313174 0.79615194 1.9919608 -3.3418815 3.2547219 1.7370569 4.00744 2.0331478 1.372888 -4.608821 0.22207305 2.8988683 -7.0054035 2.8028014 -3.3093312 -0.0512743 -2.8642251 -2.6255774 1.7084942 -3.827404 0.9593265 0.7113595 1.044009 2.834833 1.1099683 0.54982746 -0.8583986 1.3847806 7.4963946 8.727336 -3.371797 4.618946 2.7878184 -1.4816194 -2.6609921 -4.269776 -5.350366 -7.1037335 3.7671328 4.78936 -3.3791401 2.4028428 0.43308526 4.5410643 -1.4493922 5.016183 2.5664117 5.4363503 -4.031262 0.95757794 -2.1140795 -0.77533185 0.096907504 3.105648 3.3420458	5-methoxy-L-tryptophan zwitterion is a zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of 5-methoxy-L-tryptophan; major species at pH 7.3. It is a tautomer of a 5-methoxytryptophan.
70697804	4.320902 15.450657 -0.52851504 -5.7411137 -8.116784 -19.737673 -17.01029 -1.084849 3.3039935 16.84783 9.6385975 -2.3803427 -5.7290096 17.15258 8.381012 -2.3469226 20.456224 -2.1883025 -27.933144 12.561152 -7.1947746 -22.700708 -17.451803 0.24802741 -11.943326 0.8893601 -1.8532631 21.652546 0.5068129 -14.690349 1.2354542 -6.657192 -0.19647397 10.385506 18.810493 -0.51396275 1.9977933 15.758662 -8.1141205 -3.3642707 -13.192966 12.189794 19.819515 -9.086527 -2.4282007 -12.779007 4.2468333 -2.0604084 -7.553215 12.086758 17.965714 -10.184547 13.904348 -2.8316917 5.0704193 12.349741 -12.777806 8.109757 -8.845433 1.2242205 15.828357 -10.708607 -4.4811254 25.960714 -6.9252043 -1.2480924 3.3282547 8.038826 3.1955972 -5.5960298 -12.325916 8.35356 -15.019855 3.9937088 7.6466627 -3.9915931 -7.29815 22.218088 5.1741004 16.403543 -4.269246 -2.5563107 5.871454 10.851919 -1.6838359 -15.38366 13.754326 -10.079046 22.226404 -5.9564347 5.4612737 -4.168544 -5.29864 3.0788028 -7.3286486 6.998171 -1.6704416 6.166248 -12.026919 -7.7329006 2.7566621 -13.311244 -17.908623 -2.0734642 20.553411 8.979762 0.4363644 -16.192259 -6.6278944 9.3046 -6.2111907 0.3607728 3.149355 -4.402044 27.250423 -12.461859 1.507071 1.2242346 10.515467 12.547695 1.8469911 2.5333712 -14.753442 -1.8005592 20.39505 -28.352983 18.4762 9.960121 -6.9812303 14.78708 6.6174154 7.9539533 -23.690231 14.641878 29.122362 8.249172 4.384705 -3.4691496 11.624348 17.757566 -4.574123 -1.4454821 -0.48827538 5.360024 14.544629 -12.323321 -11.013845 12.117385 -16.225536 -0.55308336 7.2871184 -4.4748626 -23.764898 8.619125 3.148685 0.74452984 15.279022 6.6683264 12.004219 -14.552124 -12.812979 -1.6719795 -10.522321 -7.997152 -4.0188375 -1.804717 35.168854 9.754846 -21.609264 -9.790529 3.0971515 8.296243 10.132898 -1.4976308 -3.8149214 -7.5981913 7.7885747 10.45048 -8.141577 3.1913102 -3.114405 3.670863 -19.962038 -1.1077875 7.907921 -1.4275321 -16.087948 5.678135 2.1916091 0.43337798 17.413229 1.6607745 -0.8399137 -2.8643925 3.0466168 0.41260433 20.069368 0.01816675 4.210426 9.108838 3.1182 -9.485345 6.2948003 21.300278 9.852187 3.4127104 10.721744 -4.121368 10.894357 13.478215 3.052605 2.85599 -5.932357 -15.314719 4.642655 4.7035375 -2.333027 2.3476546 1.8339292 -3.9435287 6.7705765 -19.132221 -6.3344827 1.686724 -9.90083 -11.843473 -3.851839 2.1830068 6.529759 6.138674 5.9753366 6.252919 11.57031 0.98529357 -3.372323 -0.71188414 2.314549 3.400217 -11.385127 -15.76806 -5.1753945 -5.5593824 -15.166168 4.1323705 -4.260445 -9.910917 -2.9525003 0.86333525 -13.966244 -10.610589 8.592568 7.935216 -2.163425 6.609702 1.9942796 11.81467 6.799489 -9.983128 0.49235705 1.5702887 -17.326893 0.6316558 -8.791465 -0.38063538 -10.315814 -11.937795 -0.3171047 -3.1887152 6.8802123 2.2399526 3.910415 -8.19218 -5.789836 12.827978 22.221716 -1.3254397 0.9457691 8.317142 -6.2891884 -1.8351152 -20.401363 -12.375586 -6.1618543 14.87174 4.594883 -15.101453 -15.498398 -2.7571254 17.888052 8.112892 4.1236053 -7.634331 33.301044 -0.26882064 -4.8703175 -25.40423 7.8083425 -6.676692 5.914309 17.296616	Rediocide G is a diterpenoid of the class of daphnane-type terpenes. Isolated from Trigonostemon reidioides, it exhibits cytotoxicity against various cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester, a diterpenoid, an ortho ester, an epoxide and a terpene lactone.
11489675	7.5517015 8.195583 0.17195843 -6.2610455 -7.4373803 -5.739017 -7.340153 -0.53393674 -0.31557226 10.823646 14.567108 -15.529316 -5.539738 15.317022 2.2917156 0.1165075 14.515029 -4.7890844 -14.494847 6.578532 -9.898656 -15.412442 -11.483811 -1.7193224 -12.628261 6.7167263 0.3519677 21.712185 -1.9366504 -12.51374 5.1246276 1.93605 -5.710545 9.629006 17.543787 1.1775658 -3.6159315 7.4849386 -9.807898 1.5591612 -9.898091 1.9530929 16.799238 -5.4238815 -5.998949 -0.5415816 1.8542975 1.213322 -3.5223277 9.008574 8.819818 -6.0365033 6.0300837 0.65370363 3.5665452 11.587725 2.915675 12.927765 -2.5563877 -2.7640917 9.082737 -14.82361 0.7419493 20.683603 -5.1248918 -4.345294 6.171915 4.3740897 2.3928056 -5.585322 -8.961762 3.6570485 -11.198443 -2.0382435 4.235311 -5.2607675 0.45314997 15.436198 5.3459826 6.64225 -6.8048973 -2.497982 -1.2945669 12.213965 5.649937 -10.610317 8.245181 -5.1970215 20.358185 -4.1715736 6.3628573 -5.527467 -6.0503983 3.0921955 0.42009395 12.016382 -3.403332 6.8806767 -8.2152 -1.8230925 4.0533304 -12.676526 -10.166138 -0.03680043 6.7846193 6.124078 -13.004084 -7.3270297 -6.6878366 12.234122 -11.881145 4.1820345 1.6131471 -1.873141 10.822342 -9.292153 -2.9093764 -1.1143051 8.938749 14.368456 5.1196427 9.166553 -8.133507 -1.5987283 11.277749 -15.531778 14.575264 8.386942 -6.2346005 9.790511 4.8285065 2.8744345 -14.613362 3.722486 11.752019 2.8949316 4.2421513 4.7003875 17.967264 6.6069584 -11.275616 -0.5419376 2.7896426 8.946801 3.3813214 -12.454913 -8.934862 8.538657 -5.6312413 -0.13404688 -8.835283 -2.7728379 -12.451138 6.386568 9.445149 -3.2569575 6.711142 8.442526 13.455206 -5.841328 -7.3108215 3.2756252 -9.034933 -7.9082646 -16.005154 1.3983731 14.336757 1.6942298 -5.671875 -2.3661075 0.038871773 11.280584 -0.09282437 -0.17071025 -7.6054344 -4.293707 0.9630374 14.371137 -6.8715415 -3.9095917 -6.8658113 6.102155 -11.547461 2.538325 9.588414 0.8341286 -3.813779 1.7710963 5.859037 6.3539047 10.538102 10.372953 5.337667 -11.400129 7.159743 2.7976775 9.277397 -0.025990263 2.5538096 4.1980925 5.2713046 6.901394 8.821967 11.790864 8.030584 5.1268525 5.80666 -0.3318284 3.4620662 7.5076632 3.400894 -4.2950063 -9.389433 -8.897914 2.3093693 3.8500395 -0.293185 -4.341543 3.978537 1.9678133 7.408155 -6.5650787 -6.090115 -0.4115468 -2.5247781 -11.836316 -6.7676253 4.0003357 -2.8525298 14.086426 -2.8157492 -0.24416777 3.5119238 -3.9467201 6.3199353 1.2075906 6.4661565 0.34226674 -4.803387 -14.596091 -8.486199 0.044750303 -5.191286 1.4750564 -4.664452 -0.2757665 -4.6393104 8.093031 -6.7662554 -4.807623 5.2015743 2.8916733 -2.1030848 5.5902867 0.33906394 10.746199 8.283418 -6.379658 1.2033706 2.025731 -8.815892 2.7515619 -7.626174 -0.32091147 -4.4098287 -4.212945 4.448631 -2.6667376 11.08432 -5.228711 1.1755227 -4.763112 -8.877676 10.208403 14.0937 2.356052 -4.515176 -1.1392723 -2.8913622 -9.194114 -14.733208 -3.8402646 0.69344467 1.4594694 4.4460144 -7.9817023 -18.382652 0.334777 16.662697 7.4353056 7.7797637 -1.9788393 20.193493 -0.8350264 -8.146905 -21.15294 -1.2909086 -3.5693302 2.8547423 10.170519	Bacteriohopane-32,33,34,35-tetrol is a hopanoid that is bacteriohopane carrying four hydroxy substituents at positions 32, 33, 34 and 35. It has a role as a lipoxygenase inhibitor, a bacterial metabolite and an antimicrobial agent. It is a hopanoid and a tetrol.
46873833	0.602232 3.0419238 -0.97522265 -2.7238255 -0.7790333 -1.8738562 -2.7819772 1.778165 -4.491192 2.376709 4.7827845 -3.7223325 0.917653 1.5747404 1.4784366 -3.7139957 0.963998 -0.3767962 -4.959482 2.9614265 -3.5052466 -0.45070308 -0.8847531 -3.1567988 -0.10714562 -0.5927995 -1.6051505 4.2185044 -0.7579727 -5.8815875 -0.20038699 -3.9050353 -1.5270377 2.8466594 2.4827468 1.6774775 2.0455995 3.6494522 -0.040392935 0.7492641 -2.6376429 0.16421987 0.37546858 -3.6041496 -3.005654 -1.5781987 3.8196392 -1.9448136 -0.25336277 2.5308654 5.4751616 -0.58067644 2.4862983 2.003998 -0.07133874 -1.3769065 -0.84925944 -3.9856 -3.6512284 0.005143743 0.49863386 -1.9799694 0.984095 4.6768203 0.101469934 2.9131424 0.18028809 -0.99259675 -0.8129818 2.7659683 -2.0086985 1.1788125 -3.963313 0.3022576 -1.1897144 -0.4937285 -2.0430892 2.6763847 2.495735 4.7981625 0.79226583 0.0927961 0.3013444 3.2218149 -1.5926281 -2.826162 1.9534292 -2.30572 5.721267 -0.1083048 -0.835888 -2.0947642 0.07870345 0.5313119 -0.02454548 2.4707496 0.10377242 0.79603666 -1.9388995 -0.39823198 -0.2639887 -1.9007037 -2.187262 -0.4411964 -0.71558446 0.92472047 0.94710535 -2.5117514 -0.8945838 2.1880999 -1.0400383 -2.991849 -4.6925406 -1.196197 2.3464947 0.06269032 2.926912 2.3669038 -0.19698256 3.4181094 1.2718691 -0.79186577 -1.4629164 1.1082954 3.7944582 -5.100781 4.182009 3.4063623 1.9375455 1.7472953 6.3412066 -1.7646747 -5.9992948 3.2153862 1.9819703 1.531804 -0.25076625 -1.4474992 2.1680486 1.918086 -2.5808055 0.6538468 -1.3975432 0.51684886 5.0103045 -4.2294908 -0.6738018 1.8657995 -3.4406674 1.7872303 3.3980842 -3.6912138 -8.34836 1.8157958 -1.1837895 -1.2502964 1.3882465 0.39268917 2.0332646 -4.336495 -1.5478334 -0.52766037 -2.681933 -2.2929404 2.9296331 -1.4380258 6.2078505 4.275938 -4.283118 -0.3570072 0.36801848 1.8418312 2.3263109 2.3729985 0.8376727 -2.6209214 3.4527168 2.1644154 -4.966517 -4.019739 3.7882867 1.5292388 -2.4353037 -0.5141851 1.5107403 0.29058754 -6.0859313 4.2355633 -0.37050247 2.0044792 3.1909666 1.5253389 -1.6676152 -0.50905824 -1.1728737 -2.5115364 3.5010853 1.4453199 0.71614087 1.5343447 0.16318208 -5.591507 1.4772379 3.498739 -0.33932698 -0.35377884 1.3437114 -0.64170325 2.3603647 2.6499562 -1.5418181 2.8070285 2.8327305 -1.1471928 2.8737044 1.5068887 -2.4980361 1.5056576 0.22946793 -0.343856 1.7962601 -3.5497193 -3.3108137 -1.0775496 -6.7504168 1.2935416 1.597392 -1.3396289 0.2813856 0.16949883 3.3856063 4.809896 0.5703625 -1.5517125 0.7559205 0.7087834 -0.110532984 -0.30018237 -0.1126604 -0.3049196 0.6049725 -1.271792 -0.18705502 0.3295243 -2.1642494 -2.2797623 2.6280024 0.30363786 -4.800513 0.6004847 2.4252713 4.1889443 3.4887815 -0.07593213 -0.9071748 -0.04707531 2.5034328 -0.9894607 0.16590321 -3.697517 0.37159353 0.17214258 -4.8346596 -0.9103348 -1.1291531 -0.13806832 -1.6331522 -0.44590804 3.2192507 1.9754987 1.2808901 -4.188948 1.9658098 4.7735524 5.3009005 -4.275331 1.3428849 3.5375912 0.20161116 -2.1668608 -4.57913 -3.3441048 -3.4381356 4.6877275 3.790509 -0.41719842 2.52891 -0.665741 2.0782213 0.22723198 2.7586017 1.8413942 4.326861 -4.385726 1.5952549 -4.6677885 0.36253548 1.046434 0.34407908 3.1347706	Diethylpropion hydrochloride is the hydrochloride salt of diethylpropion. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as an anoretic in the short term management of obesity. It has a role as an appetite depressant. It contains a diethylpropion.
73949	0.16234663 1.0867876 -1.3818207 0.724433 -0.90415245 0.34036988 -1.6046546 0.3393801 -0.2019907 -0.011915185 0.87896526 -1.0500816 -0.620643 1.9141581 -0.9160742 0.73145616 1.7669705 1.1075588 -1.7014642 1.2578605 -1.6901089 -1.1165682 -1.596536 -0.6132482 -1.274916 -0.4507829 -0.7479268 1.5139214 -0.035796687 -0.04281514 0.8977032 -0.5199233 1.6842815 1.5567616 1.5919104 0.49933463 -0.37109703 0.18500653 -0.6489958 -1.020004 -0.6511082 0.2116648 0.3877462 -0.23310587 0.17925104 -0.9015149 1.0201484 -0.8637342 -0.3992708 0.061672986 1.1020676 -0.5510241 1.2491081 0.692412 -0.7371871 0.83701515 -0.3656919 0.07345621 -1.7367963 0.076542005 0.8223252 -0.19657904 -0.28700572 1.5511774 -0.1435929 0.087245956 1.1169709 2.1534805 0.6130477 -0.8432163 -0.4476871 0.6200759 -0.2749215 -1.1144482 1.0489492 -0.9705625 -0.5162059 3.066502 2.2864153 0.9891259 -0.74743783 -1.5151784 0.80623317 1.7088643 0.74599725 -1.4281437 1.120231 -0.8634044 3.5892742 -1.715983 -0.1890647 -0.19603595 -0.8356879 -0.14742613 -2.7047725 1.576469 -0.80589974 -0.5497685 -0.4675221 -0.026876897 0.23533374 -2.1484897 -2.4867866 -1.6715529 3.0149326 0.37026188 0.11766836 -0.73261225 -0.51771295 1.7317617 -0.907344 -0.7808873 -0.17468672 0.12237329 2.5845912 -1.4484859 -0.9585066 -0.5288134 1.834756 1.1232615 -0.10714413 -0.022389479 -2.5354548 -1.0961795 2.1132824 -2.4303665 3.0237978 1.2613373 0.16652869 1.9596772 0.46961397 0.34109053 -2.4995356 1.6846015 3.3679457 0.7198884 2.2902613 0.124919035 0.6380791 2.385263 0.5841597 -0.93673646 0.64508224 2.5842042 0.44111264 0.43776768 -0.5835358 1.5625087 -1.1435382 -1.0707917 -0.56904376 0.31662473 -2.2331576 -0.5046169 0.044881843 -1.2002131 2.2970297 -0.44103563 0.624471 -1.2385217 -1.0184063 0.122210585 -2.944615 -0.5269607 0.30900016 -1.503411 2.2128832 1.1160855 -0.8233488 -1.5680488 -1.1371527 0.4053139 1.3614866 -1.3651832 -0.14969085 -0.64869344 -0.31920314 1.4718739 0.055083197 1.5227718 -0.08778046 0.4382151 -1.5847493 -0.011199027 1.7152367 -0.42073387 0.11503349 0.4895165 0.74498975 -0.19661623 2.065299 0.7329315 1.1071239 -0.37753046 -1.2876624 0.3689475 1.4667388 -0.3863287 -0.48816213 0.00055250525 -0.00058501214 -0.8481629 0.8854648 1.9682012 0.7376523 1.476437 0.51951814 -0.8783879 -0.27951673 1.1811719 0.9743149 0.41409457 0.5797219 -0.335052 2.2172935 0.077179536 0.566298 -1.7885656 -2.3832543 0.17138068 1.6479635 -2.005007 -1.4839804 -1.4867828 -0.72932065 -1.4174722 0.81183887 -1.2924644 -0.40318137 -1.2035267 -1.2115421 -0.22400413 1.628953 0.13482273 0.205619 0.47680977 -0.20391378 1.1193233 0.21294546 -0.72089905 0.3623963 -3.344285 -2.5508122 0.80499494 -0.29346108 -1.3385539 1.7411299 0.91826457 -1.6597718 -0.18451904 2.210115 0.9535472 1.1070787 0.7467792 -1.757218 0.8529791 1.8317285 -2.4504335 -0.053706296 -1.0697522 -1.8826284 -0.83335024 -1.6840816 1.3259891 -2.7475834 -1.0166833 -1.0630649 0.06635633 1.3884226 1.4624456 0.43755403 -0.47282708 -0.45882618 0.5126336 2.3966887 -1.5629236 0.058995694 0.13388172 -1.6598238 -0.8071989 -3.2793171 -1.4449596 -1.7567148 1.9577034 1.2676681 -1.9902935 -1.4862404 -0.6403284 1.5880669 -0.023062877 0.1450365 -0.8743731 2.5797243 -0.68559664 0.4062452 -2.1520505 0.18619676 -1.0361906 -0.7800444 1.1522927	Oxazolidin-2-one is an oxazolidinone that is 1,3-oxazolidine with an oxo substituent at position 2. It has a role as a metabolite. It is an oxazolidinone and a carbamate ester.
11382659	-1.6616644 3.7846367 -3.3302407 -2.9894462 -1.3734556 -7.8483186 -5.7093763 1.1858925 -1.5804988 3.1484811 8.192041 -7.9335084 2.1543972 12.780144 6.884653 -1.0096471 6.0486403 0.31025708 -12.525356 3.5538054 -1.994848 -6.8887444 -1.5505422 -7.012638 -0.5094232 -0.7459496 0.5008129 11.934729 -2.5799904 -2.018489 0.846491 -1.6979789 5.091032 4.230685 2.776597 3.804737 1.1000856 1.9348658 -0.35734978 -4.2513165 0.10283682 2.9548695 0.9620586 -8.085312 1.2716396 -5.3670845 7.691059 -5.0598145 2.2657342 7.1020546 6.888907 -2.7842207 5.293496 5.8805118 0.028913848 2.763813 -7.187505 -4.2294545 -4.0449495 -2.949924 -1.4738808 -1.9912218 -3.582849 4.8629255 -2.0032475 -2.0730364 2.5410712 1.6256887 0.16861029 4.4165316 3.935567 1.4129441 -2.0983105 0.68935233 -0.6205604 -3.5718591 -9.280331 10.650172 9.226488 5.0304475 -0.13858095 -3.9169567 -0.7833307 0.3514894 1.7125359 -1.7359012 -1.34531 -6.178569 10.859536 -3.7449384 -1.8236742 -5.04608 1.0658691 0.2991054 1.1428396 2.1065557 3.1475623 0.9774761 -3.3882334 -1.4040209 0.73125863 -9.331794 -9.234572 -3.1644268 5.0785275 3.958116 -1.2459172 -5.8491282 3.3202121 0.40072727 -4.0516806 -2.4633899 -5.029419 -2.0152905 6.9510074 -5.7631373 1.386092 -0.81046957 3.6015048 8.617912 5.1350775 0.48143834 -1.3328803 -0.56213063 9.199209 -10.461992 7.515073 6.1723814 -4.4972854 4.651552 3.933838 1.133356 -10.902557 2.1307786 12.815941 5.364086 -1.1985132 -1.021528 6.613956 10.657951 -5.1942334 -1.7776163 -2.6752162 6.446311 9.1979065 -11.349529 -2.6345801 -0.054017305 -9.444665 2.2656097 6.083782 -3.1437187 -16.559662 4.5209837 -1.2458565 0.76696146 7.2926564 2.4642422 2.2402666 -9.903273 -6.444761 1.3750807 -2.2041764 -5.4324007 7.0936995 -2.6041007 9.530503 7.0631795 -4.7035923 -5.1777735 0.1313095 4.8440657 6.1160207 -1.1886388 -0.0030918568 -2.9861655 5.4982696 4.6989007 -4.0157204 3.2730076 4.128852 -0.9849422 -10.67764 -4.4990263 5.4591002 -2.0286012 -6.6396656 2.2956333 -0.079759575 1.4579266 3.15696 0.552662 2.6410143 0.015284419 -5.4640603 -0.86300737 6.0425925 -3.1285143 -0.6908454 0.5574463 3.5749407 -8.357692 3.502917 4.470386 0.40492138 0.17313433 -1.3969653 -4.241445 4.9258356 1.3888924 -2.7394876 6.1777434 0.8907407 -4.236235 4.772228 1.9566764 1.0690477 3.0371437 0.11090368 -3.120689 3.8980892 -6.6220174 -6.5837784 0.16229147 -7.555168 -0.8868569 5.2043123 -2.0786119 1.2445675 -3.3551862 4.6961765 8.099964 3.0933406 -3.5268013 -2.091126 -0.045524552 -2.7600691 -0.24507663 -0.99272424 -5.196505 -0.14925009 -5.756017 -5.666222 -1.1620262 0.89264727 -1.154831 3.3160453 -0.013065569 -2.8920438 1.2771181 1.6689327 7.356669 3.239531 0.72547376 -3.2816825 -1.8615584 4.0326004 -6.7626705 0.03822565 -5.702995 -2.5131543 -7.345756 -6.5294003 3.427328 -8.823812 1.4117804 0.4412393 2.3177924 1.3100139 4.2313848 2.2564578 -4.1618567 1.0794953 11.614167 8.604955 -1.9541011 4.495524 5.7344675 2.7021453 -0.5753316 -13.729013 -3.9556565 -7.9200716 7.415834 6.863124 -6.6220913 1.8685805 -0.16707182 10.728278 2.7710547 1.968113 1.2483281 9.248502 -1.2009698 1.1209573 -7.078072 2.964106 -2.350504 1.9520303 6.3397017	Erylatissin C is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7 and 3', a methoxy group at position 4' and a prenyl group at position 5'. Isolated from Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as an antimicrobial agent, a radical scavenger and a plant metabolite. It is a monomethoxyflavanone, a member of 3'-hydroxyflavanones, a dihydroxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone.
25229583	7.736101 21.966122 5.6540813 -12.0294 9.564719 -28.043516 -3.7881055 20.874088 1.1810188 15.418004 18.407082 -21.357338 -0.026408345 4.2725534 3.6079168 -11.395585 5.5684013 4.656026 -39.60432 12.877132 -23.647549 -21.328516 -18.451672 -28.487589 -17.155476 14.909913 4.7579017 24.338001 -12.261917 -18.007263 0.6381606 -4.623528 3.686723 20.250273 23.31227 12.956147 -1.3744296 32.470387 -1.73718 10.6414795 -14.97134 -7.543463 -5.2265863 -9.22147 -27.990162 -0.5394746 4.3355613 2.9591131 -2.8760548 15.877539 25.899767 3.0788794 16.831493 16.3327 22.300394 -11.943066 4.059475 -2.557917 -6.5320816 -15.13502 2.214184 -21.883265 11.834048 27.288635 0.8308429 -0.7709338 3.9293485 1.0612988 8.27936 2.4741828 0.39801234 5.271291 -24.185745 15.354106 -2.0800686 2.830264 -18.485828 13.921254 6.461439 7.392171 -14.606308 -11.9067955 -0.47421438 15.385488 4.3374166 -2.9025552 14.965479 9.215402 26.200455 -15.807699 -1.92497 5.3882008 13.108651 3.2474418 -5.207241 -2.28761 15.954465 -3.7478364 10.862281 10.637509 15.023429 13.37177 -16.30476 -2.4347572 -9.730946 2.575447 3.4355838 1.1839063 11.261961 30.426737 -21.306995 2.3870072 -19.304619 -3.6278195 14.954332 -3.8106995 -3.2112806 5.603831 17.883986 22.361439 27.503096 2.5164375 -32.123505 -1.790119 14.160039 -34.194904 34.2466 23.655767 -2.1620376 25.83719 23.54196 -6.379331 -21.114468 23.536522 32.79108 -1.9666914 12.585555 3.3759937 38.930237 15.5029545 -7.819174 -3.82359 4.6225057 21.19962 36.780483 -36.088978 -12.242341 35.79194 -30.654675 5.7293873 19.75821 0.40451533 -28.386303 6.487474 -13.753717 10.055274 25.472641 29.794777 37.138077 -12.487867 -22.98448 3.020663 -27.663837 -16.537264 15.47349 -9.608745 34.791004 20.789864 -19.615074 4.69163 10.3547735 19.312357 11.451034 -5.542381 -0.76357245 -6.858063 36.890873 13.688242 -14.445984 -16.364643 3.4428697 -1.6551609 -11.299418 -0.6660897 22.610292 6.5644646 -4.534183 -3.9130733 7.349429 7.0425286 18.054962 22.723577 0.5500254 -5.418843 -6.392278 8.884179 3.2584128 3.7327516 2.5575671 -0.93419087 -15.984153 -11.820957 15.599025 18.708302 4.300024 -5.309715 3.2912042 -2.826649 11.216426 13.673076 0.30591044 3.4019673 6.203711 -5.808621 1.9609584 11.016979 -13.600465 6.133143 20.468338 -4.966863 -6.930239 -1.9834485 -13.387535 12.630921 -33.19865 -7.3266406 -10.467949 2.314372 -5.18537 5.1988273 -0.53772295 13.919385 -13.399308 -9.516017 -0.87914604 2.7337599 28.10608 -3.0861044 -7.7441454 -3.2260761 5.2538495 -3.1409137 1.1720353 -6.973126 14.587301 0.77116966 4.3990498 -11.582763 -7.6665926 5.5120897 19.94797 6.781933 3.2973561 2.4091897 -1.8649786 5.4674206 9.793725 -27.472658 -12.058449 -7.704445 -2.2192488 -15.682833 -4.660784 -6.7494955 11.606479 -4.345607 8.925203 -4.589562 15.44851 -9.740951 -5.8747897 2.1886165 14.906168 0.74331003 21.222614 15.973642 -8.605049 -17.601572 6.3015337 -2.1678987 -3.7297735 -7.4561634 -10.40055 -2.6436193 19.305622 -6.1450834 2.3898077 -6.880571 14.924042 -0.60895044 22.149817 -2.227328 19.365128 -5.1157985 6.043669 -24.117233 4.728066 7.380578 11.060755 12.914291	3-oxotetracosanoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxotetracosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-oxo-fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 3-oxotetracosanoic acid. It is a conjugate acid of a 3-oxotetracosanoyl-CoA(4-).
11524144	0.46898285 9.723799 -3.2971435 -5.913734 3.9951816 -4.7933617 -14.030257 7.747512 -5.4858117 4.5354314 6.7042828 -9.941712 -0.71901155 12.708647 3.7263854 -1.9554325 4.0437503 3.7994297 -9.130331 5.798086 -8.166651 2.5360076 -6.7877626 -9.032866 -1.3226981 0.3743336 -1.8924382 12.080477 -5.602413 -5.68489 1.7330905 2.717461 3.497508 4.401749 1.7999985 1.9016882 5.3448496 3.7992623 -0.2554525 -3.334571 -5.596919 2.2665854 6.2986045 -2.2434611 -3.899331 -2.5848858 11.0700035 -7.390272 -1.155936 1.0897399 9.02401 -0.47038072 4.5831156 1.8432602 -4.990287 -0.05698873 -3.9978821 -5.362863 -7.673616 -2.2024422 1.1598642 -4.3652344 -1.7634491 4.3579125 -0.48354942 2.5016582 -3.6029828 -2.3556118 0.26600116 5.1247573 -0.665004 2.0318496 -1.5025378 -0.641075 -3.0405967 1.5217173 -5.072765 12.407203 9.274712 9.797057 0.53400975 -4.5278435 4.5582047 2.6195369 -1.4064126 -3.175471 4.4878864 -2.5208068 15.458882 -7.277429 -5.092593 -9.983473 -1.8211849 -0.9002665 -1.2368112 3.1601305 -3.6142595 -0.6102743 -7.007455 2.4714265 -4.917434 -5.732727 -7.2300124 -3.9719667 5.153198 2.5561914 -0.5822556 -6.51763 -1.0524075 7.0806108 -4.146383 -3.9397554 -4.168397 -3.0066097 12.386667 -6.6057353 3.9080265 3.1696496 6.2835875 9.269548 2.5458932 -1.8122063 -10.403707 0.69414437 11.105279 -9.013778 11.504037 8.42375 3.3327436 2.8309379 6.8555813 2.3302536 -12.800652 5.9649944 12.275667 5.1132913 -1.2541965 -6.6448665 4.3622813 8.390526 -0.47177374 1.3787223 2.8494854 6.8658137 11.333634 -10.112696 -4.22736 6.737531 -9.775295 3.8593643 12.030594 -4.3132653 -12.907542 0.9201046 -4.503603 -1.2736702 3.2687328 2.9576187 5.3221703 -9.705075 -0.82683444 -1.8604136 -11.855005 -4.2408824 4.995686 -9.620213 15.076794 4.3332 -1.5067954 -2.2670505 -1.7286892 -5.3576975 11.258527 -4.7550564 3.8452466 -4.8150315 0.8538314 -2.1759856 -6.020963 0.7470771 8.78767 -0.7391077 -5.136204 -2.604515 8.901939 -0.43279263 -5.7098336 4.8325505 -5.317795 1.0223714 14.975108 -2.8305526 0.7489908 -2.6594396 -8.846528 -3.8095078 -1.5256846 -2.7697463 0.26859084 -0.049575403 6.915682 -10.846686 0.8979551 2.9685202 1.637034 7.921343 0.54179037 -1.7324893 8.743956 7.712248 0.18188238 7.602382 4.568418 7.23474 7.42121 3.126298 -0.96905494 2.0915136 -3.3019183 -2.3609407 6.3091965 -16.721548 -10.813034 -8.185747 -9.162542 -0.19557469 7.5229454 -6.803759 3.0169616 -4.3294992 -4.7598267 8.304925 4.0133457 -3.4440086 -2.017196 3.7372835 -1.7085493 2.1874425 2.7629642 -0.7903782 0.1488307 -11.423523 -10.040697 -0.61119205 -1.04661 -3.448328 8.937133 1.2847965 -7.7257075 1.9451128 5.3357997 6.3267965 11.936128 -2.422627 -6.594243 3.203416 5.149423 -9.922444 -1.5598322 -10.961439 -3.7285314 -0.855618 -8.002738 7.1176677 -8.205301 -3.1525984 -6.3769193 -1.7054565 1.897427 7.726389 2.2563763 -0.3917136 1.4031538 10.177782 18.074806 -7.500867 1.3138595 0.5448449 -4.3531466 -1.4398003 -7.44043 -11.013662 -6.4930077 7.129895 4.886819 -6.5912375 4.2152767 -4.913509 3.8161726 -0.90060556 2.3889215 2.971878 9.000127 -4.0307875 3.5754712 -6.3275547 1.5577637 1.5866542 -1.4051738 5.909851	Dorsomorphin is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3 and 6 by pyridin-4-yl and p-[2-(piperidin-1-yl)ethoxy]phenyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, EC 2.7.11.31) and a selective inhibitor of bone morphogenetic protein (BMP) signaling. It has a role as an EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} inhibitor and a bone morphogenetic protein receptor antagonist. It is a pyrazolopyrimidine, a member of piperidines, an aromatic ether and a member of pyridines.
7901	-0.92682743 0.93893504 -1.9615747 0.12665369 1.4011724 0.29564005 -1.0376475 0.4723879 -2.698092 1.801311 1.9922577 -1.1448761 -0.23591867 0.58085924 1.4144372 -0.0647375 0.4366616 -0.8984189 -3.8707314 1.216281 -1.2736182 -1.6700287 -0.97860247 -1.9109117 -0.26667547 2.07118 -1.0342206 1.5878347 1.6456909 -3.5301728 0.6236694 -0.08182946 -1.092104 3.280262 2.2024791 0.74764955 -1.5287509 3.6762314 0.28198597 -0.76187086 -1.1092019 -1.5812502 0.4346001 -1.8090239 -0.48489028 0.62106544 0.40558642 -2.2196755 0.42227173 1.0105636 0.28933787 -2.0194016 2.4770687 0.53076077 1.5060823 0.8678679 0.33852786 -0.5601673 -1.3856524 -1.0501207 -2.2621965 0.93852305 2.032916 3.6585338 -0.9243308 0.8177822 0.17699216 -1.6058998 -0.49816284 -0.288086 -0.75351715 0.9112971 -1.285164 0.92611146 -0.5223996 0.021581348 1.3130379 0.47009173 2.7209368 0.7483597 -0.6358752 0.56747836 -0.39976105 0.36114 1.2767882 -0.20904504 1.8783084 1.4696026 1.8879337 0.2442095 0.16445489 1.5746115 -0.78176427 -0.42457864 -1.3626758 0.6980245 -1.495386 0.3962928 2.5798054 0.14067057 0.70765036 -1.308415 -0.2563017 0.046892345 -0.77151924 1.7129914 0.02386275 -0.8540172 -0.82085294 1.5185195 -2.5276842 -0.9970284 -2.678795 -2.3259583 0.2005871 -0.07159551 -0.17812279 2.607157 -1.9834847 1.2452569 1.6140643 0.041159514 -0.73444605 0.60514766 0.8662681 -3.8013582 2.4375522 1.4839618 0.51607335 2.0391622 3.3329966 -1.8551266 -3.5139313 3.18541 1.2887233 1.1337286 1.2140183 -0.39277804 1.9079537 -0.9780777 -1.9994824 0.76817334 -0.21646282 -0.6281295 -0.33321053 -1.7825795 0.61161494 1.0879818 -2.1673448 0.61618805 0.16373236 -1.2527486 -1.3056569 1.1902322 -0.40069094 -1.8423672 1.2774415 -0.9608606 1.282139 -0.98920643 -0.99264336 0.1964213 -3.2144976 -0.54364896 0.022636281 -0.5300925 2.821272 3.2490258 -0.9955422 2.0921268 1.1844796 0.9131677 0.9400872 1.459332 0.9229809 -2.6904528 1.7947227 0.7630078 -4.0751734 -1.16924 1.0827818 0.7819619 -1.973338 0.1526523 1.3380576 -0.18808092 -1.5979708 2.0891595 -1.2308009 0.13439429 1.9160223 1.2136425 0.099063575 0.92824733 0.8254425 -0.9326251 0.5135935 -0.05425957 -0.24117787 1.2864872 1.392972 -1.3707579 0.6301638 -0.90314525 0.96384054 -1.0445845 0.008627966 1.3247715 -1.5018631 0.26813018 -1.5500865 1.761021 2.9658856 -1.7174926 2.3859591 0.44264972 -0.9896498 0.5698788 -0.44956842 0.6783174 -0.42048654 -1.0487361 -0.6515886 0.8905125 -1.0957628 -1.1756253 0.25897855 -0.8662615 0.02202624 -0.503794 1.4027756 0.40464702 -0.6863409 0.05661857 0.66761374 2.4564548 -0.6560694 -0.7783698 -0.85225767 0.94711125 -0.31920743 1.0266322 0.73278034 0.79437006 -1.9969804 -0.3715834 1.1593938 0.8118508 -1.5502259 0.5474268 1.4770927 -0.72588056 0.6079264 1.5394765 -0.49062327 -1.54631 1.4125775 -1.0649228 0.23346993 -0.7170626 1.889362 1.1010976 -0.043250747 -0.3173287 0.46459025 0.79177254 1.0747437 -0.89628875 1.8959515 1.7953259 -1.3073406 -1.1109458 1.2393245 1.2132442 3.0714536 -1.9715502 -1.646972 0.5184274 0.167339 -1.9674035 -3.1621745 -1.8557082 -0.8624363 0.84263253 0.21468441 0.47645915 2.3198028 -0.9863816 0.6452666 0.9767824 0.7637906 0.31599948 1.2680686 -0.982856 1.0046419 -2.3001451 1.8702972 3.1122007 1.904957 -0.13228343	2-dimethylaminoethyl chloride is a tertiary amino compound consisting of one 2-chloroethyl and two methyl groups covalently bound to a nitrogen atom. It is a tertiary amino compound and an organochlorine compound. It is a conjugate base of a 2-dimethylammonioethyl chloride.
10072444	-3.3853323 5.3892756 -4.008582 -5.565309 -1.4450527 -9.5075 -5.459546 1.6023657 0.70045936 0.23843311 10.825944 -11.657171 1.3901982 16.55677 8.3658905 -0.9098741 8.453582 2.3308635 -17.540808 6.733076 -1.9259014 -10.2921295 1.889725 -8.2120075 2.3880823 -2.6044564 0.52370524 13.427518 -3.0379503 -4.0538197 -0.21078598 -1.4448105 5.113333 6.268137 2.0273952 7.281295 0.32877037 3.8268335 2.42187 -3.5024414 -0.925303 1.7044544 -1.3650033 -11.946953 2.18434 -3.4429936 11.011442 -5.428662 3.0235631 10.17071 8.999084 -0.70798314 4.372315 7.251874 -2.203279 3.4820955 -8.716582 -5.997564 -4.514719 -3.5022612 -4.7662444 -2.326629 -2.7590194 3.334955 -3.808291 -1.4551218 2.6383874 5.409725 -4.631952 9.784191 6.2590113 -1.2826858 -2.1834059 -0.77044195 -3.2424808 -7.2835402 -10.586533 15.062423 13.478743 14.216126 -0.58076507 -6.80053 -0.85506225 0.5562562 1.2298591 -1.9306222 -0.6000962 -6.382443 13.764258 -4.3471603 -2.7501128 -5.4307647 -0.7501885 1.2807962 2.5078719 5.0893235 3.5321417 2.3879108 -7.115861 0.15313217 1.8009145 -12.003972 -12.695131 -3.6077018 6.622502 0.8295425 -1.3359771 -4.808842 2.2517684 -2.2865584 -5.124631 -4.9650373 -4.7455416 -2.036929 10.261491 -5.559813 2.852158 -2.0232823 3.1612177 10.16715 7.02872 0.67062455 -8.2564335 -2.564478 10.651822 -8.651089 8.617685 5.8859224 -6.1947618 4.73371 6.0303946 2.3040392 -14.345893 0.0053685606 16.2426 9.089135 -1.4903896 -3.3810034 9.16446 13.651204 -7.6666627 -2.7038887 -5.8042793 5.907431 13.068584 -10.835417 -5.010593 0.7667508 -10.760832 2.8847086 12.242246 -4.6989756 -23.778637 5.8816724 -3.8328536 2.733926 11.267129 2.3620043 -1.9563538 -10.645435 -5.5908475 2.3259544 -2.950819 -4.624032 11.199447 -6.778742 16.258032 7.642955 -4.4033694 -6.545935 -0.5924052 2.84491 8.7390585 -3.4654477 0.2999447 -2.7884903 6.9913383 2.3040736 -4.5174913 5.0998883 6.551697 -3.1497097 -11.673057 -5.886374 3.4879491 -5.011514 -10.070898 8.033014 -0.35440403 1.4474765 4.1075163 2.3685927 2.2557528 0.01792407 -10.614469 -1.7016947 6.1341233 -5.100494 -1.4110752 -1.5002077 1.992438 -12.816549 3.3749268 5.1082773 -1.3094925 0.4298648 -0.97250146 -3.889516 7.973747 2.6865606 -0.63899684 12.53014 0.51333326 -0.5134701 4.9952273 0.2855732 -1.3901684 7.3208094 1.1540523 -3.6601381 3.2353382 -9.032533 -6.1983547 1.2357986 -9.646329 -3.27944 9.220988 -4.349447 3.7719269 -8.139339 7.665361 13.003611 3.079569 -5.166155 -4.1659427 -0.2984281 -3.5845728 -0.84145105 1.2924892 -5.4148 -0.9356272 -8.255089 -8.059332 -1.2938949 3.0031183 -4.7144003 4.555286 -0.08054829 -1.6248721 0.6425855 2.594443 8.956032 4.803486 0.49460903 -3.7833643 -2.9867704 3.8558905 -8.536511 2.7797265 -7.8024797 -0.43793616 -11.9634905 -8.67983 4.5654626 -7.660078 2.0323305 2.7341044 2.4584432 1.5507703 4.8883724 4.906486 -2.6063156 1.2190443 16.029854 12.767152 -1.678365 6.1932955 6.116863 4.297025 -2.695193 -16.325413 -9.331331 -8.509328 8.904691 10.116814 -9.346046 5.5436335 0.93018293 11.183188 1.7075839 0.44523522 1.2915146 10.654069 -2.2923436 3.1559494 -7.978307 6.0340104 -1.8548092 4.715237 10.013822	Gaboroquinone A is an anthraquinone that is anthracene-9,10-dione substituted by a 3-acetyl-4,6-dihydroxy-2-methoxyphenyl moiety at position 1, hydroxy groups at positions 4 and 5 and a hydroxymethyl group at position 2. Isolated from the roots of Bulbine frutescens, it exhibits antiplasmodial and antitrypanosomal activities. It has a role as a metabolite, an antiplasmodial drug and a trypanocidal drug. It is a polyphenol, a monomethoxybenzene, a methyl ketone, an aromatic ketone, a dihydroxyanthraquinone, a ring assembly and a member of resorcinols.
44140561	0.83848196 4.913765 -4.1864023 -2.9273763 1.6168115 -4.7063775 -7.7752423 3.42308 -0.5775788 3.1867886 7.1682243 -10.548789 0.81593156 10.004275 4.778789 -1.9391927 3.9450037 -0.96496606 -11.619332 3.2415323 -3.3949811 -3.776615 0.8142488 -3.9204242 0.75421375 1.7519882 -2.5259223 6.116325 -2.3291984 -5.9070554 0.69585234 -0.14281777 3.9631143 6.6450343 0.3278375 4.921556 -0.8081859 2.9664788 2.0849948 -0.8120173 -1.2779051 3.647448 0.45312268 -5.5287952 0.051013365 0.381662 8.164834 -4.2897835 1.7980764 4.2575417 3.6136007 -2.2573707 2.3073769 3.35678 -1.3760337 -0.41991192 -3.4685843 -4.559252 -4.333544 -1.6022706 -1.4841206 -0.91523427 -0.19376399 -0.35065368 -3.7580264 -2.073692 -0.19555673 5.0092354 -2.522645 2.9188855 3.1158795 0.6369291 -3.1747406 -2.8236084 -2.8705559 0.0312996 -4.8039293 5.904374 9.289308 7.7508683 2.9829297 -3.387783 1.2704023 1.3831613 -1.7579001 0.90117764 -0.78404915 -0.06707254 5.716426 -4.443737 -4.3063307 -4.9476833 -1.6324211 -0.13405015 1.361709 2.533826 1.7183288 0.38412684 -4.5362163 1.498186 -3.394487 -7.654263 -4.6259146 1.055967 2.914479 -0.9153566 2.1838822 -5.3936887 2.780362 0.6352132 -4.4040365 -0.5011717 -3.007564 -2.5917437 9.224623 -2.814434 4.037171 0.48592344 1.8434099 6.4959426 4.4660974 -2.567967 -6.1361256 -2.9052384 7.054353 -4.9462595 7.5282526 4.2143116 -1.8664057 1.9456455 3.7011259 1.7510207 -7.306045 -0.055275112 7.764154 3.2074718 -0.62184507 -2.1692815 2.8582242 7.789207 -2.3104558 -3.5657206 -3.1500254 3.0140462 8.090057 -3.988587 -2.6573975 2.993364 -6.858247 0.8888003 7.510055 -1.8578316 -12.791915 0.034719527 -3.059473 0.7495031 4.1290336 1.6125224 -0.79802513 -7.832844 0.77436197 -2.7017226 -5.765683 -2.5859394 7.172894 -4.810267 6.638093 4.844507 -0.52091473 -2.2411804 -1.0810118 -2.8430529 7.168483 -1.5840943 3.9473374 -1.9369892 3.8723676 1.3086776 -0.29129377 1.8354571 5.3325534 -1.007915 -2.9192448 -4.4087405 5.2603054 0.02251497 -6.498043 3.0779548 -0.48627007 1.1429005 8.614134 -2.1082397 -2.1961842 -0.9160908 -5.903813 -2.5228064 -1.6243165 -3.1300082 -1.460035 -3.8469791 2.4648297 -7.082837 1.232976 1.2252051 -1.3310248 2.48413 -0.19032878 -4.15472 7.339925 3.0099337 -2.9863636 9.351168 2.0034213 6.1765766 4.021071 2.812498 0.26293188 6.980143 -2.4462018 -3.7255468 2.3233943 -11.536438 -8.095547 -2.9208806 -7.2032795 -0.8119263 7.1216717 -6.0557632 2.2925396 -5.9148345 3.2885468 12.419921 0.8010268 -4.377286 -3.3971775 1.4250205 0.3068112 1.507994 4.8591256 -0.48267078 2.5290504 -6.9932313 -3.5416367 1.5041559 -1.950784 -2.4860847 4.694561 1.362302 -2.797509 2.2936363 1.0852482 5.326738 5.7218924 -0.17385015 -3.730049 1.9481417 2.2217517 -3.4624317 1.6904764 -8.812369 0.65647143 -2.4546356 -5.030145 6.6579423 -6.58971 1.4730886 -1.8932369 0.6004403 -1.0589608 5.902317 1.9920089 -0.08380597 2.0517497 6.5196676 9.359092 -5.9091387 5.9965086 4.02555 1.0629516 -0.9350781 -3.8902874 -7.1651506 -1.7114985 6.8133664 3.453584 -4.145261 3.6728191 -0.21092743 2.6825314 -3.1084821 0.8116604 -0.0015295062 4.7231874 -4.4271336 0.66800207 -5.41085 -0.02711013 2.033929 -2.5880518 1.2623665	Acridine yellow cation is the monoprotonated form of 2,7-dimethylacridine-3,6-diamine. It has a role as a fluorochrome. It is a member of aminoacridines and an acridinium ion.
13879500	0.96671003 1.6955636 0.66228735 -1.769286 -1.0436597 -2.9294662 -0.58698404 1.4921293 -1.464918 1.4021581 2.009269 -2.998551 0.44681543 -0.68023765 -1.2344003 -1.5895864 -0.88492244 -0.32791513 -2.753561 0.6797799 -3.3578053 -3.2917883 -0.87537307 -3.0481083 -1.1666999 1.0913002 1.2609798 1.4185774 -1.2972457 -2.627149 -0.61807203 -2.6768603 -0.5245107 1.7916484 1.859417 1.5206829 -0.46841526 1.9473102 -0.4942209 3.7232447 -1.267739 -1.5355197 0.28030097 -0.5961564 -2.0531592 0.9659088 -0.15440194 0.60197324 -0.7986227 1.8074262 2.7092643 0.80949724 1.2341214 2.104124 1.5754812 -0.19393107 1.5874438 -0.47371614 -0.68065315 -0.32703137 -0.327305 -2.2067566 1.376631 2.282127 0.29177678 1.1764398 1.3759222 -0.7925941 0.5177249 -0.32288975 0.922058 0.99556416 -2.4295561 -0.13000388 -1.7241528 -0.21679038 -1.0598266 0.42532685 0.074518204 0.67324066 -1.809853 -1.5708661 -0.22499165 1.0252073 0.87829894 -1.5483594 0.56133145 1.9108386 2.0449774 0.17700993 0.30387157 0.5474727 -0.41116127 0.22118054 -0.4522561 1.5483506 0.48743272 -0.25870836 -0.45830333 0.45708936 1.5195107 0.43136737 -1.8307759 -1.6917717 -1.3237739 0.19967803 -0.9450049 0.4372676 -0.31332773 1.7003496 -1.5541828 -1.1017048 -1.7665647 -0.010680158 1.0635939 -0.41476068 0.43342668 0.9440135 2.1384945 1.6682792 2.6629634 0.16969526 -1.7123576 -0.9435334 0.24067344 -2.120652 2.4322584 3.6013558 -0.114540264 0.56085265 3.2578454 -0.0063892566 -2.6112695 1.5204946 2.3408184 0.48173645 0.30388916 -0.125755 4.421195 -0.16521941 -1.0791677 -0.061558627 -0.28969735 2.5046198 3.1279218 -3.4523242 -0.06893997 1.2991087 -0.3417258 0.945333 -0.43585926 0.3415747 -3.1770806 0.19520763 0.49164686 -0.096581124 2.7048454 1.642554 2.3293672 -0.015762016 -3.1425438 1.132541 -0.696601 -2.4612644 1.2637056 -1.736853 2.6509998 1.0618975 -2.213193 1.4138182 0.45667422 3.6925888 -0.027659386 0.48679334 -0.44577807 -0.5163931 3.4725068 2.9424934 -1.7272292 -4.3784375 1.6747053 0.09837603 -2.4593115 1.2397044 1.6540685 -0.06650287 -1.4329028 0.58727837 1.4445261 2.1636298 1.607453 3.8807828 -0.048980862 -0.5271384 -0.8565702 0.5213283 0.95645136 1.3328681 -0.000106334686 -0.68992954 -1.4889522 0.078311205 0.9845312 1.6107432 -0.0204015 -0.64710975 0.57334745 0.52857393 1.2957275 1.6778659 -0.18609405 -0.75326866 0.27457783 -0.5872642 0.875054 0.44332218 -2.4847822 -1.4186106 1.2685016 -0.5330862 -0.65166736 1.348307 -1.395643 1.6541754 -4.192884 -0.19970986 -0.8844872 0.5705605 -1.9343115 1.0434182 0.42678395 1.318771 -1.0197769 -1.2918189 1.5949285 -0.63901126 2.1650574 -0.77342033 -1.0116936 -0.29661477 0.5993608 0.28280622 0.4383253 -0.34033543 2.0698493 -0.5691741 0.033976458 0.42165986 -1.5579804 0.7638482 2.1258366 1.0454034 -0.6760571 1.832876 -0.48122308 -0.674699 2.0310972 -1.5281817 -0.16221482 -0.36359912 1.241747 -1.355521 -0.45239368 -0.98229736 0.6189404 1.390289 0.7512605 -0.36754486 2.8345845 -1.2360964 0.31938607 -0.5773749 0.8461453 1.6899214 2.2358692 0.9288572 0.5202615 -0.4914276 0.18172404 -0.6048836 -1.5713896 -0.098368704 -1.1834505 0.36797917 3.131989 0.20961948 0.24661204 -0.78285074 1.6294793 0.73412836 3.705206 0.8161572 2.6717849 -2.218618 -0.41155282 -3.156356 -0.5165516 -0.008114502 2.0012832 0.9352461	2-hydroxypentanoate is the pentanoate anion substituted at the alpha-carbon by a hydroxy group. The conjugate base of 2-hydroxypentanoic acid, it is the predominant species at physiological pH. It has a role as a metabolite. It is a conjugate base of a 2-hydroxypentanoic acid.
16667385	4.5795345 0.5918303 -2.184121 -0.5584006 -4.2735014 -0.82983565 -4.201743 0.7402244 -0.02741462 7.0483356 1.5701792 -0.32506388 1.2066694 8.965929 3.4991665 -0.26803297 8.210241 -1.3707113 -4.937586 3.84968 -5.0607915 -5.171146 -3.5798218 -2.48028 -4.1419616 0.37016293 0.36225274 9.442056 -1.1548653 -2.964101 0.41206113 0.6578772 1.0919632 5.8646283 6.058029 0.9351558 2.9098043 1.9755868 -2.4441366 0.84545344 -1.9930167 2.1239383 7.75206 -1.8393764 0.2781723 -2.789718 4.858645 -3.4337735 -0.4223385 3.881606 4.494282 -2.4754217 5.033344 -1.4803138 2.1184857 5.5257726 -0.13178425 0.7173873 -1.1026243 -0.33484432 4.9687757 -4.891339 -0.40387744 6.044686 -1.393029 -1.2325279 0.03524345 3.447721 0.78308856 -1.2539681 -1.2552909 4.1455207 -3.8558383 -0.8971621 2.28697 -1.4433348 -1.1019833 4.1953354 3.5702393 2.563448 -2.2753406 0.8274002 3.2966971 4.430792 2.2185528 -4.8189697 3.802732 -3.7771726 7.7943997 -3.2567797 0.23632881 -1.4212015 0.34494257 1.8079741 -1.0492796 4.067622 -0.8785389 2.310392 -1.4763517 -0.2708402 0.20405234 -4.946357 -3.0691986 0.16120487 4.2195497 0.7290914 -3.1019113 -1.9751339 -0.77760077 3.178712 -3.7046642 -0.6523348 -0.8726828 -1.8732389 2.342362 -2.729433 0.78836894 -0.09108634 4.1361732 3.1526167 0.46361086 0.62498426 -0.3465377 -1.4122168 3.0879292 -7.04924 6.11537 1.8307216 -2.1815262 6.9689727 3.871631 1.9008889 -7.1724124 1.7694058 5.2357197 1.7812691 1.8776531 3.8638356 3.3361244 5.1040525 -3.547494 -1.2773923 -0.77525073 2.976601 2.583783 -4.634551 -2.8996534 3.437373 -5.073873 1.8059162 -1.3738087 -3.8604424 -6.6685414 3.4765623 0.23460746 -1.5604985 1.5235747 2.7715027 2.3830872 -3.1163409 -2.2061217 1.1317482 -4.7920756 -2.5776699 -3.6024327 -0.77453446 3.7767181 3.6176975 -3.131896 -2.3728662 0.41913664 3.6380801 0.74217755 1.5596823 0.38044772 -2.5051339 -0.48392767 5.1782417 -0.75807786 2.7570865 3.2418149 1.6080573 -1.9081584 -0.09983557 2.3723884 -2.801943 -3.654996 1.5364733 -0.7511822 2.3613553 3.6721253 1.8683622 1.5618869 -1.9653013 1.7721087 1.5183445 1.2590405 -2.5823932 1.3318483 3.3918211 2.8695536 -2.9286263 3.3685331 3.5785396 -0.9047611 2.9563189 0.9546404 -2.8359733 1.6316469 3.3514698 2.1513624 1.7327442 -1.3742697 -0.118868336 0.7707872 2.3884408 -0.8647168 -0.03233838 -0.4236976 -1.5503047 3.4043965 -4.1400595 -1.4291282 -0.44894707 -2.2021952 -4.8366866 -1.6092024 -0.3757515 0.53186196 0.2783239 1.5837848 1.5660641 4.1607833 -1.8236995 1.103484 1.4612285 2.0430326 0.94552267 0.19499525 -4.6119037 -2.6878436 -1.3171846 -1.8517066 0.31541732 -2.7750266 0.13169979 0.86649156 0.92668915 -3.9970374 -4.40523 0.7649104 4.6743464 2.692753 2.5740771 0.37021488 2.8637474 3.5222342 -3.4362388 0.42146513 0.3533932 -5.294187 4.126726 -5.1042724 -2.0671895 -5.4119415 -2.5906851 1.1336412 -2.5181532 2.2262588 2.9332628 -0.4534321 -0.9941797 -1.7544379 2.1483212 2.6666973 -6.315735 -1.3845114 1.1499686 -1.0860323 -2.631783 -6.64463 -1.0229332 -3.1828709 1.6640058 1.1588019 -5.0933533 -5.2377195 -1.2535563 3.0214865 3.3688653 0.08736034 -0.41986927 7.7502365 -1.7451966 -2.5014477 -8.185625 1.8803504 0.6984505 -2.0056565 2.437957	(1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol is a germacrane sesquiterpenoid obtained from germacrane by hydroxylation at C(11) together with dehydrogenation across the C(1)-C(10) and C(5)-C(6) bonds. It is a germacrane sesquiterpenoid and a tertiary alcohol.
445350	4.6112823 14.260721 -7.031823 0.8314973 -3.0338883 -12.080628 -8.029696 5.5554924 10.433129 5.6884017 7.7243404 -10.265863 -5.177257 19.503374 0.78030366 -3.6254337 9.681643 1.2132096 -23.011663 9.05847 -3.6887207 -11.568293 -14.993845 -1.7086 -9.691911 0.5365639 -2.2820454 8.8766775 0.9885802 -9.536593 3.7390592 -3.251588 5.7072606 12.879127 15.693673 0.6644065 0.7018585 6.2704988 -4.5446773 -7.494738 -6.748771 5.2207737 5.987474 -1.8473953 -8.149136 -0.5419416 4.7468987 2.3579369 -1.628967 5.893334 10.374788 -8.46223 8.236289 6.6551027 4.72861 -0.81172323 -5.2319026 -0.90013003 -7.296275 -1.792499 7.336385 -5.4076486 -0.5573622 12.907036 -7.142878 -5.278973 4.721335 10.695054 0.20154458 -5.7465997 -0.41866106 1.1977192 -6.1440544 0.3748114 2.6712723 -2.2362995 -9.492945 10.384828 8.038955 6.2092624 -4.5326347 -10.048343 4.8051996 9.577493 -4.681451 -4.3776507 10.734628 -0.6418333 10.002565 -9.59326 -1.3764603 -0.34254038 1.1322927 -1.2086195 -9.285439 3.2891166 5.7555046 -1.1052567 -1.9345906 -4.046804 2.0155902 -4.6379685 -16.43864 -1.692349 14.902446 4.1710525 3.452969 -2.3318524 -3.0779207 8.022113 -5.6647763 0.567937 3.6512825 -4.466588 17.70299 -7.4905767 -2.793512 -0.8687433 13.664137 9.229842 8.015707 0.30881572 -16.92891 -3.7751107 11.7861595 -16.508953 16.83916 6.074197 -4.6252174 10.4505825 0.3642902 3.756125 -15.650147 9.101024 23.697462 2.5863187 13.073417 2.5996366 10.948923 16.947206 3.2349186 -4.027689 2.9052694 6.688831 14.293991 0.68537265 -9.007922 18.520836 -12.744525 -2.0563893 8.237109 2.466191 -18.82256 -0.90788865 0.21455881 0.6447211 15.277957 9.744793 7.364115 -7.7098346 -11.15922 -3.1029918 -17.497162 -0.6497797 1.6457458 -8.153795 24.510176 7.7898684 -12.681627 -6.8332343 2.7327561 1.7508212 10.993602 -6.630972 -1.7075429 -1.9406377 10.018081 8.399507 3.394735 10.891459 -6.8535333 1.1700351 -7.202964 -1.4181851 4.558992 -4.6044493 0.040277347 -2.6197464 4.620684 -3.4708123 10.728805 1.3519883 -3.124465 0.29218867 -3.3814077 8.004847 1.763653 -4.0758176 1.6920081 3.9207191 2.682815 -3.3241167 1.9958451 12.338374 8.129206 2.8448012 4.4749455 -10.002082 5.7406416 5.122189 6.521327 2.4846618 -3.3715003 0.28917685 -0.6813987 5.607277 3.813988 3.6067278 -1.3571738 -6.6201825 0.83906645 -16.125011 -4.596953 1.894207 -7.681568 -9.826205 -5.1138 -7.542884 1.7516114 -3.426535 1.8078861 3.1689198 5.3402095 5.4666023 -2.5368867 0.16349584 7.3989096 2.9946601 -4.7178555 -6.9927096 0.7184421 -13.293078 -12.363435 1.7439783 3.0044975 -3.773146 6.4812064 -0.32499582 -6.395551 -5.021584 12.4383135 6.4221954 1.0431049 4.2533784 2.838456 8.528555 4.429473 -13.406402 -6.6526093 -4.2597055 -5.570787 -3.8703184 -6.831092 3.9219043 -6.0538898 -6.7317576 2.7791789 0.004044682 6.17296 1.9757835 3.6983871 0.27575204 2.2288425 3.1624475 16.702095 5.0352154 7.6908784 -0.97061056 -3.1242642 0.7005431 -3.376382 -7.9017644 -2.4791648 5.0860653 6.578717 -11.572257 -13.141805 -3.8894134 9.131262 2.258924 0.4429103 -6.1320896 22.091393 -4.740106 2.4031167 -14.942167 1.4586675 -3.1505358 2.9737296 5.391598	DT(6-4)T is a single-stranded DNA oligonucleotide consisting of two thymidine molecules linked (3'->5') and also with a C6-C4 bond. It results from irradiation at 254 nm of normal dTpT (PDB entry: 1EHL).
38356048	2.7550983 3.2775893 -0.987335 -2.068421 -4.0002313 -2.7414143 -2.7871795 -0.44280738 2.6227076 3.756061 2.928628 -2.0610642 -1.7099892 7.0314484 1.1584672 -1.0591938 7.6105585 -0.42627186 -5.629156 4.042045 -2.3651986 -10.095912 -5.583525 -0.40249962 -3.5067952 0.91242844 -0.26154512 6.736425 0.026018009 -5.0874057 1.1727363 -2.5737245 -0.84622943 4.59887 7.0062747 0.91703767 -1.1250937 3.6774306 -3.2747393 1.3098663 -3.9839566 3.0666742 8.5829735 -1.8173922 -0.67254233 -1.4717305 1.2276537 -1.2843523 -2.8293421 2.0983713 7.2393613 -4.2923675 4.0008364 1.9921762 1.6537976 5.5242414 -0.75964755 2.5899158 -1.8655764 0.6051048 4.142386 -3.953811 -3.7714093 7.903067 -3.1181562 -1.2776579 2.6147087 5.0796967 -0.037511945 -2.2601573 -2.5936933 1.1521013 -5.4132605 -3.2128177 1.0801876 -2.761273 -2.962528 5.8949165 2.932989 5.395887 -3.027304 -2.183374 0.57347846 4.8701563 1.8872863 -3.0611 0.40953732 -2.8714578 5.4644475 -2.6000893 0.8677387 1.0470954 -2.4940293 1.525015 -3.1210103 3.3712249 0.8605518 2.5962353 -4.411036 -3.1291459 1.8150572 -7.137213 -4.163416 -0.19388017 4.7199078 2.1916866 -2.706717 -6.4537168 -2.6303983 4.439589 -4.012388 1.7225709 0.28817245 -0.90190804 6.009722 -2.618657 1.4096446 -1.3008535 5.2125564 4.1259885 3.0510833 0.1453222 -2.670549 -2.0571377 6.484715 -7.5480084 7.177505 2.2187634 -1.1951674 3.6007078 2.131288 2.0752902 -6.5389934 2.7042608 7.810905 3.7546809 2.4809444 0.7087048 6.2819624 6.680118 -1.2712893 -0.7733034 -1.4484643 1.8814367 2.597333 -3.1933076 -3.6639793 3.5846684 -2.210387 -1.165898 -1.7771566 -0.21237946 -5.46447 0.3455395 2.4272382 -2.0181556 4.006581 0.90816456 3.008081 -3.5407796 -4.1646495 1.9779675 -2.2570138 -0.7064404 -3.7038915 -2.3405962 7.262898 2.251908 -6.574745 -2.2409606 1.4951675 4.137921 1.6043204 0.4253791 -1.7019806 -1.9075866 0.059714712 4.6998925 0.35450524 1.2155067 -0.5784124 1.5211982 -5.3150783 -0.41235024 1.2386538 -2.641059 -6.118304 3.2172625 1.9823042 1.4538361 5.005999 2.7719693 1.7595373 -1.52974 0.99148023 -0.7923928 4.2504373 -0.59687424 1.2627981 1.3382279 -0.075607985 -0.4667605 2.0223868 6.547073 1.2947396 2.3580039 5.026307 -0.57417643 3.0808475 4.1459193 1.1397233 0.11416574 -2.0057104 -3.098432 2.3403003 1.051183 -1.3350205 -2.0983427 -0.19479217 0.613805 2.4311662 -3.1378598 -2.969284 0.64878154 -2.3746483 -5.123142 -0.6692686 0.7115407 -0.50275964 0.671154 0.6072992 2.5711946 1.9343114 -2.72107 1.5149341 1.0038522 1.4204109 -0.89258593 -1.9478962 -5.253626 -1.5041806 -1.1207123 -4.5583367 1.2735523 -1.6675034 -3.3021321 0.92405236 3.7944918 -2.2744155 -4.676836 2.8523774 1.2067531 -2.1994438 0.8984542 0.7767536 3.876117 4.531723 -3.3461895 2.0610282 -1.1157601 -4.513079 -1.0231224 -3.9910188 -0.46630755 -3.3133912 -3.1150107 0.96391195 0.5440097 3.6882205 -1.2789176 1.4523948 -0.36754805 -0.01725623 7.86335 3.3430338 -1.7629225 1.0406816 2.710529 -2.1380808 -2.5900536 -7.560951 -1.6492162 -0.95507115 2.4662657 1.3386381 -3.9932246 -4.7311015 0.087457374 4.903561 1.8440337 4.468613 -1.6861491 8.9587345 2.1552446 -2.470557 -8.43071 2.2249792 -3.4660165 1.2047676 5.601847	1-deoxy-11-oxopentalenate is a 5-oxo monocarboxylic acid anion that is the conjugate base of 1-deoxy-11-oxopentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-deoxy-11-oxopentalenic acid.
45480600	-7.5301914 12.367918 5.3953147 -1.6834927 0.52761984 -37.74807 5.2941437 -2.616738 23.068016 8.562877 -1.160921 -8.239682 -20.205347 14.318085 10.774765 -3.4538324 11.8940935 -18.031008 -47.29431 21.429062 -12.398535 -31.911406 -21.097023 -7.9749365 -17.312824 4.6872888 3.99172 12.557558 4.1130676 -12.831453 5.6436744 -3.8097513 4.6302834 17.270147 33.995407 -0.12584057 -10.191691 19.974586 3.2287812 0.26269156 -20.725634 8.756443 -4.29406 0.7044035 -5.5395226 -2.2593293 -2.4425569 12.660384 -0.7200976 41.672115 13.978296 -6.4928074 20.498283 1.4779421 31.720568 1.5980392 -8.599595 20.702467 -7.5911655 -2.6756163 8.863147 -13.46314 2.3886957 11.1033535 -12.944766 0.82529044 9.631768 9.295397 -0.67577136 -15.190092 0.7036593 8.017653 -24.21603 8.812896 -0.35167128 -13.880837 -35.5718 21.288876 0.18342221 6.44967 -22.515587 -13.013935 -10.60933 7.0719414 11.73347 -6.062353 16.14793 2.8994675 15.437257 -6.5261664 -4.594658 0.31781268 -1.1244152 7.694578 -5.245192 -7.973158 16.183102 5.6728206 2.8617294 -8.4537115 19.98872 -4.2557693 -25.949999 -0.6697826 19.606575 8.508328 -4.170842 0.37452298 1.4911838 10.833307 -16.149889 12.385747 6.4178934 -3.0369418 28.088943 -19.305077 -6.2316556 11.632426 19.86316 14.718797 16.994188 7.111675 -19.446793 -7.715157 13.652653 -38.912262 34.159546 15.067921 -26.002934 15.89281 -0.36425948 8.026777 -26.884813 34.240894 40.95935 8.517734 8.617917 -7.6252074 30.524172 28.055618 -15.544973 -1.569141 5.2110677 7.8313026 40.57184 -13.714112 -14.878796 31.536453 -25.63886 2.9264636 15.3614025 8.504481 -18.625748 9.250542 -0.1670101 8.46581 35.819458 17.840937 38.034164 -10.359993 -36.170197 3.347474 -16.620617 -0.19381115 10.731393 -4.5655127 53.063313 16.93568 -23.34668 -1.1439314 16.944826 23.910831 14.0718 -1.5965061 -6.7296805 0.035144478 23.607271 25.307955 -6.571417 -4.773358 -21.574112 3.9401796 -19.512968 0.43629792 0.6744974 -8.344125 3.1381192 -13.834359 7.108764 -1.37082 12.553683 10.618079 6.144141 12.87707 3.7123384 11.483486 3.6916888 1.5005581 4.877038 4.730193 1.7528563 -2.8448021 10.793317 27.582489 9.404243 -0.77161044 -4.235614 2.1744785 -0.7585137 14.403478 3.795453 -6.107345 -14.32866 -7.8294187 -10.350914 16.812002 -2.4410577 0.81090415 7.1512184 -10.50625 -3.958956 -1.2768099 -1.1459692 17.80889 -8.332113 -18.396818 -18.88856 6.573333 8.743628 9.743126 -0.23349966 5.1142297 4.929865 2.173257 -5.0819473 2.8459105 19.347515 -2.239741 -27.381971 -12.910635 -6.322475 -1.1966492 -2.0705833 -5.1421885 16.178957 4.935525 4.7479887 -13.729337 -5.025887 -7.0396705 7.578057 6.4795394 -12.705906 13.679822 11.639301 16.409986 1.0275632 -27.406363 -10.9513855 9.478037 -15.036013 -10.203701 2.8907928 -3.3122091 3.5990653 -5.970313 12.860001 11.222671 20.83424 -3.8428202 2.3015552 -2.0384183 2.9329133 2.1089222 28.247578 24.392384 -4.4704456 -12.291049 13.930375 13.228488 -1.8100951 -5.4082613 6.0378704 3.1497245 17.88329 -17.03382 -12.081345 -8.408608 24.126055 6.6082697 9.297146 -13.127449 33.348843 -5.028132 6.3955913 -30.013414 -5.609711 -8.2298975 14.923945 6.7034717	Beta-D-GlcpNAc-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap is a branched amino pentasaccharide consisting of three alpha-L-rhamnose residues [linked sequentially (1->3) and (1->2); one at the reducing end] and two N-acetyl beta-D-glucosaminyl residues [one linked (1->3) to the reducing-end rhamnose and the other linked (1->3) to the non-reducing-end rhamnose].
52931147	6.218615 9.960476 4.1004343 -12.621461 7.5729623 -10.421015 -4.8443584 10.272078 -10.138209 6.7255044 14.336477 -14.49149 2.8092332 -0.35884812 -0.9702732 -8.883541 -3.6537585 8.885699 -21.497818 0.9038819 -11.036515 -10.8513975 -1.941371 -20.711199 -8.792215 14.962307 0.9496049 16.79754 -10.91231 -12.728637 1.4978924 -9.9951 -2.699055 10.686706 14.651362 12.44813 -7.622655 26.642437 -4.285635 12.029775 -5.1757293 -15.617676 -3.244993 -4.7380385 -19.665403 1.7639393 -0.54675925 3.3470402 -1.0752444 8.113744 15.330368 4.6504426 13.034666 7.4866724 11.806601 -13.986465 2.9732175 -1.428413 -1.3902862 -8.984672 -1.4030107 -19.725407 5.77564 21.636929 9.644352 2.523554 0.6593236 -4.039071 6.865713 -6.2998447 -0.60178745 -1.3720841 -10.305544 10.630724 -2.6641 3.833249 -7.1433835 9.608787 2.6443076 5.302798 -11.988251 -2.8379595 0.6811737 12.338027 2.2858553 -1.6522754 8.295505 6.1683927 22.866262 -8.814553 1.8200547 10.507409 11.510703 -3.715474 -1.614434 1.439011 5.8267493 0.2191876 9.955572 14.138499 10.952058 9.419233 -7.579267 -1.1441942 -16.906588 7.2266335 2.1939373 -0.20489289 8.563038 19.217142 -12.850054 6.4910746 -17.495888 -3.46311 6.7075944 3.1567073 -4.9165664 7.2984824 10.911202 16.631271 23.221163 5.403914 -14.332849 1.1006314 8.816682 -32.800034 17.719261 23.212597 1.5146669 14.554583 20.383118 -12.265449 -8.803175 8.273116 13.1144905 -3.4596536 9.473016 3.5508332 26.108519 0.0376624 -10.776751 2.9125628 2.2403104 9.550082 22.702003 -27.261322 -6.2241616 22.294533 -16.730614 1.5720321 7.3678546 -0.3525331 -16.81331 5.058127 -10.262034 7.6955338 8.603324 20.584827 27.9997 -2.4734552 -16.874653 7.7394357 -12.562959 -14.102582 16.766739 0.34076035 10.396533 17.610668 -9.08869 13.499885 10.182857 20.84651 -1.2124474 1.8582816 -4.8164167 -1.7140105 30.09123 10.243007 -19.898329 -24.395721 1.9920467 4.516736 -10.284062 -1.9337976 14.039003 8.499655 -5.9186897 1.4574986 8.362557 15.40565 8.247038 25.202993 -4.6708393 -3.6564906 -0.47872493 2.1917403 1.5103532 11.840165 7.88495 2.5107367 -12.328672 -3.0422764 6.193809 5.5431824 6.3140993 -10.163038 0.9353688 -0.77783674 3.3668096 2.433314 -7.602693 -2.547546 7.5214314 -15.000836 -2.3162827 1.1406806 -10.498676 -0.023286581 17.474474 -6.180127 -6.2948294 10.803503 -9.014217 6.4584723 -30.587908 0.5921278 -10.86556 -0.7848509 -9.042874 13.037554 2.0741436 5.4249687 -9.644062 -9.468373 4.2671304 -0.56956744 19.764723 -0.6057189 -10.120613 0.44078642 -1.0473316 -4.408924 7.406483 -7.401703 9.029934 6.4760947 2.438326 -4.1526785 -5.7911916 13.839838 8.936433 2.3910098 1.2823597 4.3704996 2.5253277 -5.340972 10.695904 -12.344928 -12.365731 -9.131471 6.159699 -10.061985 -2.4983692 -9.99336 14.433499 -0.09454617 3.3720877 -10.854114 14.54514 -6.6564574 -9.575815 -5.338713 4.8331866 2.6206288 5.0663095 20.530842 -6.067559 -8.4665985 12.760294 -7.455348 -6.066714 -2.7487903 -7.381258 -1.3680801 16.834154 6.682622 4.3068395 -2.0201154 10.974958 8.4686365 16.917007 5.9371533 11.45137 -4.042327 8.652043 -13.286464 3.336437 4.65345 8.377665 9.494394	N-(octadecanoyl)hexadecasphingosine-1-phosphocholine is a sphingomyelin 34:1 obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of hexadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a hexadecasphing-4-enine and an octadecanoic acid.
58319026	1.6646163 2.6559718 -2.8708184 -1.5490569 -2.00024 -5.75215 -3.5236337 2.4111998 0.5537169 2.5296118 4.0811095 -5.0676374 -1.9197426 2.303524 -0.11079531 -2.7802265 2.767301 -0.40105912 -6.343789 5.180059 -5.307877 -1.3617098 -4.5744185 -3.3982933 -2.9731202 -1.6887962 0.3150216 5.494451 -3.552599 -2.497834 -1.3090088 -0.28545523 0.28298682 5.570427 4.2411237 0.02596891 -0.7590749 1.4954545 -0.13713779 -0.5667189 -2.1111372 1.901988 3.3812106 2.9750917 -3.5862648 0.2011031 3.0171714 -1.9397211 -2.3661706 1.9741693 3.403157 -0.5338413 2.0008752 1.5023793 -1.419254 1.9051613 -1.9710845 -0.7020725 -3.6993175 -1.9235256 2.1982203 -0.66876876 -0.25563696 2.0517187 -5.0258517 1.900167 1.3748268 2.3940773 0.8010092 1.0022825 0.2733058 1.1684078 -1.6406645 -1.197266 -1.4310118 -3.679107 -4.0003347 5.289467 4.7817454 5.937834 -2.8174639 -4.5419927 -1.1485972 5.859666 1.2534584 -4.115478 0.24250306 1.0917985 6.698453 -3.276453 -0.19870028 -0.52652174 -3.2640073 2.8394208 -3.411633 2.6846497 1.9869034 -3.560362 -1.7043293 1.0193219 -0.97982466 -1.6325494 -5.67809 1.1302346 3.7390974 -0.64290154 -1.3403358 -4.2888007 -3.2794352 4.7701035 -4.58746 0.24357164 1.3323017 0.049903817 6.031893 -2.7350712 1.4247023 1.7831275 3.3483584 5.309645 1.1097575 -0.79445446 -4.714452 -2.6599345 2.3446937 -4.1076255 7.4086657 2.2762682 0.4509501 2.9929953 3.7539818 -1.2681868 -5.0510645 5.275806 4.7991962 0.0041112676 6.0909643 0.686772 3.8968647 4.090955 -1.0135199 -0.9993026 0.72866166 1.6862602 6.238764 0.16579495 -4.4155164 8.114637 -1.1766176 -0.53313124 2.810295 -0.447854 -0.6107366 -2.7524757 0.5990345 0.2025713 4.286891 1.3933501 2.307503 -1.3289698 -5.5062904 -1.0262235 -7.251264 0.88057697 -2.043367 -7.0209594 9.0047 2.0433826 -4.9941454 -2.3350632 -0.3311795 0.5982174 5.225793 -0.37734866 0.44250634 -0.98239666 2.1243072 6.347728 -0.97325927 0.15858601 0.8588021 3.556558 -2.9022226 0.08223289 2.200025 -0.11737688 0.19288869 0.88883287 1.3429747 2.178766 6.510146 3.399157 3.123372 -0.43379015 -2.781655 0.6150037 3.1115365 0.051200457 0.46960256 1.4006295 -0.013754524 -4.9112453 3.1230998 4.6297617 2.17213 3.247537 2.1209998 0.16686296 1.2256716 5.9737754 0.3927951 -0.10060653 -1.2105702 1.5353895 2.9084828 1.7480536 0.19714633 -2.8207207 -3.3173265 0.68679905 2.214253 -4.873496 -3.1822596 -0.48999596 -2.6992612 -2.9494398 -0.84938645 -1.921129 -1.8694816 2.0581098 -1.3539405 2.2404091 0.51751363 1.8773715 0.6474076 1.5855846 2.928033 1.2551436 -0.35605687 -1.5328945 0.21370941 -5.148238 -3.7293506 0.5105455 -2.774773 -1.5468087 3.5509334 1.0336753 -3.6395473 -1.584186 4.0058546 2.3300197 2.5849962 1.5873737 -2.8037636 3.8829973 2.035838 -5.73431 0.8069759 -1.6831881 -1.3958809 -1.3880637 -1.6698358 0.026092976 -2.6235185 -2.9031699 -1.1473695 2.4254255 2.7252939 3.1649468 -0.76406044 -1.6082578 0.048495352 4.9553213 6.599208 -2.625084 0.78544843 -3.3085191 -1.5956776 -3.633171 -4.821211 -3.4550529 -2.895431 1.1376207 4.004202 -5.5058894 -0.8274024 -0.803748 3.646261 0.49187118 4.3417683 -3.5444543 7.129503 -2.5827336 0.44299543 -5.3828216 0.30163673 -0.86752737 2.1717143 3.186343	Avibactam(1-) is an organosulfate oxoanion that is the conjugate base of avibactam, obtained by deprotonation of the sulfo group. It is a conjugate base of an avibactam.
25200786	0.24319573 5.4786515 -2.053715 -5.0998816 3.6505806 -7.137327 -6.14397 4.3133426 -6.285625 5.008002 4.942526 -6.147591 1.031003 -2.5516818 1.501853 -5.16786 -0.07239972 -0.37583458 -7.70419 2.2277567 -3.9889743 -1.5858574 -2.4831567 -6.059769 -0.048451237 2.3367808 0.4034384 4.0890636 -2.4562693 -5.8234367 -1.0486004 -2.0729523 -0.0384887 3.7054248 1.6454308 2.055615 -1.0347818 4.364147 0.9461757 3.7020867 -4.959396 -0.760158 -0.64011335 -1.3419588 -6.0856824 -1.5700276 1.3960737 -0.9754049 -3.7071505 3.7972434 5.215344 0.78518945 2.6649175 2.3924012 1.2155578 -2.4320955 -0.029088035 -3.0945396 -4.3128133 -1.6511784 2.203651 -1.7803437 2.749255 1.9032863 -1.1168116 3.5420125 0.7594279 0.8204762 -1.952482 1.799692 1.032762 2.3728328 -5.8524203 1.5847733 -2.599528 -0.7869191 -1.589103 0.7011024 1.654614 6.3549128 -2.2921236 -3.4804893 -3.2212756 4.082852 -0.0962494 -2.3857384 1.7541515 -0.20640378 4.819729 0.7172979 -0.92520595 -0.65604156 -0.8649124 2.112842 -0.6919275 -0.90820616 -0.2946466 -2.3134038 -2.8564506 1.4055406 1.2371414 0.94383484 -3.8790212 -1.2875787 1.2379943 -0.3284496 2.1457918 -2.6612413 0.8350589 3.071473 -2.7594311 -1.3010156 -4.070182 0.6118375 5.590944 -3.007886 4.5095215 1.5323877 0.21598369 5.3508654 3.446806 -1.9039679 -3.1959555 0.49503165 2.6129775 -6.2077456 4.7016764 5.3021255 2.1872735 2.0188174 7.878685 -0.94642055 -3.0065436 4.4359446 2.6838918 -0.63624084 -1.7524405 -2.0015726 5.008519 1.5912335 -0.9703049 -2.0395117 1.6382378 2.9240587 6.7489076 -6.2443557 -1.1236213 4.6159253 -7.0443435 1.2184151 5.9194145 -1.7494116 -4.289921 1.259211 -1.2936252 0.13005807 4.9068437 2.07212 4.308914 -4.3427954 -4.016944 -1.7000505 -1.9493665 -3.9784226 5.5855246 -2.736748 7.576335 3.8853514 -4.1124415 -1.9215899 -1.9863732 0.48853147 2.6432207 0.92174745 2.3078706 -3.7364726 5.0056567 2.3104854 -7.280797 -7.7396107 5.5132594 -0.14935707 -3.3292632 -0.7216453 3.929916 2.2360559 -3.9117389 0.18347675 2.1829014 3.27774 7.037483 3.0633767 -1.8919473 -0.57652766 -6.135065 -0.12227577 3.6102743 2.228218 2.0132484 -0.4193598 -3.2699685 -6.9196568 1.296901 4.6892214 -1.0519419 -2.199527 3.0485415 2.5462017 4.325553 4.255142 -1.5477629 4.4606543 1.8264312 -2.602691 3.0729656 1.310805 -3.9106982 0.92740977 2.1156108 -1.3437042 1.4860097 -2.6986058 -4.7081265 0.53452015 -7.032439 1.8458918 0.35576937 -2.2610054 -3.11271 1.6563215 -2.1875405 3.4842205 -3.7123086 -1.6261029 0.86644 2.799229 2.499563 -1.0506783 2.1740334 -0.053361475 1.91085 0.9617349 -1.3731865 0.2983021 -1.4438449 -2.8717723 2.45675 -0.58499384 -2.5508432 3.910276 4.6979227 1.6520768 0.9198371 2.8343363 -1.6551826 2.8491607 3.4403555 -4.7206416 0.12952039 -4.067069 0.60296154 -3.8309698 -2.5754702 -0.6433337 1.1381346 -0.410801 -0.5726465 3.7632713 3.362388 1.4224651 -2.891357 -0.1417811 3.6738029 3.413608 4.190219 -2.1086226 1.1406357 2.0296319 0.73349744 0.25076163 -2.3653328 -5.211597 -2.2756202 1.1699634 4.9441752 -1.3537698 3.1153896 -0.6683184 1.8587472 -2.4675746 5.654193 -0.25143468 2.635528 -0.9880968 0.86789334 -5.6154156 2.5503712 1.551729 2.8541815 4.6553416	Benzoylagmatinium is the conjugate acid of benzoylagmatine arising from protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of a benzoylagmatine.
148381	2.509275 6.8435097 -5.187242 -0.7591005 -4.225652 -4.5547776 -7.5103173 -0.5928426 1.492322 5.845292 4.848339 -5.6812353 0.18371485 13.468095 2.4256325 -0.35197234 7.996408 0.23079634 -8.051517 5.6185627 -5.084176 -6.702363 -7.4828143 -0.94597626 -5.0107007 0.22418138 -1.3813008 11.80633 -0.6159644 -4.7317843 -0.4962711 0.057143018 0.61347944 5.000963 6.653788 1.984528 -0.6730055 2.5110343 -2.5636704 0.7065674 -3.2558067 1.4590168 9.134753 -1.884141 -0.39093274 -4.324404 3.316757 -3.2010844 -3.0957484 3.372904 5.8678813 -2.5975947 3.049076 1.0724871 -0.37583184 4.452129 -0.00038924813 0.7494831 -1.884217 0.40271902 2.6038494 -2.8067412 -5.261016 3.4890535 -1.8626199 0.033131763 2.1017666 6.170548 0.4153052 -0.9062052 -1.5352821 2.6795583 -1.4492555 -1.281322 4.2203407 -5.3340673 -2.0586288 9.556143 5.5069776 5.978156 -1.8717641 -3.3677628 1.2131264 6.0711846 1.6861508 -5.3619165 3.2685976 -3.9097004 11.976848 -6.4270587 2.0250423 -2.1953924 -2.1737118 0.92119247 -4.268159 5.103026 -1.0267779 0.20465717 -4.5939264 -1.6753196 -2.179634 -9.129341 -9.209175 -1.1536367 7.4729757 1.5102539 -3.4733338 -7.137527 -5.0920763 5.498008 -6.8574347 -0.54997945 2.4992354 -1.4247103 6.0162764 -3.0640225 -0.4362093 -2.3156703 4.5455503 5.27562 1.5754154 0.5240805 -4.698933 -3.5214078 7.234393 -7.8223925 8.57255 3.6965322 -2.251274 6.4756103 5.2219167 2.2578769 -6.6216807 -0.53953016 8.888994 3.5765853 4.981752 3.7195773 4.333153 8.311434 -3.9096768 0.27027172 -1.1516945 4.944973 -0.063955426 -0.81020194 -4.90842 2.1851592 -2.5729275 -0.8527858 -0.6063378 -3.1942132 -7.924039 1.1825459 1.4321113 -3.0473201 5.5342975 1.1287342 1.5241617 -3.8875303 -2.4166386 3.6707854 -6.456558 -3.159955 -5.377395 -4.076572 6.0215664 0.19338635 -3.8422987 -3.5729125 -2.3821316 0.42580584 2.647265 -0.29941916 -1.2946308 -3.4723318 -1.601779 4.092522 -1.2770262 4.915089 0.6150645 4.1595855 -8.142864 -2.4564283 3.0591583 -1.6943107 -4.1738133 3.731631 0.9097172 1.6670003 6.1261907 3.775579 5.3214245 -3.805622 -0.8476589 0.7658888 6.3050795 -0.89012355 0.24105561 1.0049657 1.896394 -4.6689663 2.75907 4.7280755 3.3212686 7.106566 2.9045227 -3.080238 2.1259446 4.3233094 0.59170306 3.2378685 0.1621802 -2.0897481 3.6905217 0.9862447 -0.9641745 -3.4514456 -3.1812317 0.6470481 4.7086277 -7.5299296 -2.4954145 0.34810948 -0.7489831 -5.828877 2.6207004 -1.7954128 0.020773686 -1.792283 -0.9901675 0.44718003 6.618681 -3.5139375 1.9433894 2.8344648 1.8410975 0.012288243 1.3911768 -5.796983 -6.284853 -4.5423884 -6.3330517 2.1156075 -5.041833 -3.6941276 3.595005 3.8405526 -2.276191 -4.4191833 4.1215186 1.9459698 -1.6023078 1.4278184 -2.1778398 3.2245853 5.81624 -1.866848 2.2494166 -0.6956903 -5.116094 -0.5085931 -5.1556554 2.8139238 -7.2930474 -4.286469 1.1921337 -1.4554867 2.445378 1.7067958 0.34774405 -0.3152184 -3.601182 8.509164 6.4186463 -2.707131 0.3671247 0.4749842 -1.3460636 -7.085103 -10.023539 -5.498311 -0.44304982 3.3103375 1.8849386 -6.4026914 -7.76504 0.72987294 6.8936357 2.4875293 -0.95551646 0.4965754 9.280526 0.9831995 -1.1231825 -6.3161926 5.031399 -3.342257 -1.5959759 5.8025723	Estra-1(10),4-diene-2,3,17-trione is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 2-hydroxyestrone. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid and a member of orthoquinones. It derives from a 2-hydroxyestrone.
10012374	1.4776142 0.25911784 0.4548163 -1.8650006 -3.5187826 -1.4821441 -0.43375003 0.5798679 -1.1956792 2.5026264 3.526978 -1.832545 1.6504837 1.2087346 -0.73992175 -1.6936803 3.597593 -0.2599063 -4.8962255 0.94441223 -3.2396085 -1.2620684 0.67436254 -3.556059 -4.1642456 -1.8072293 0.9822747 5.573988 -2.8878548 -2.136033 0.89555013 -0.54102224 -1.0534621 4.734783 3.4798324 2.7370973 1.3875142 1.6745186 -0.70151305 2.6486962 -0.4668756 0.69252 -1.4657334 -3.6414688 -2.1749356 -1.2183386 2.573104 -0.4614454 0.47088456 2.5920675 3.7583091 0.8448708 1.6075805 1.5320139 2.2158175 2.052573 2.0678759 -1.1984973 -1.0049517 -1.9571563 1.0767951 -4.473849 1.6355605 5.9997115 0.28587642 -0.36953118 2.772593 0.9114745 1.9623225 0.84888333 -1.393671 2.0403612 -4.9998765 2.0438545 -0.03719653 0.26637858 -3.560294 2.0249653 2.0836177 1.8432494 -1.6114932 1.3826712 -0.29623544 2.96526 1.6354085 -1.8055388 1.5022382 1.5483652 5.6241217 -1.6661282 -1.3055606 -0.2498661 1.1642511 2.14426 -0.19192238 2.5693374 2.489852 2.4956255 2.5382535 1.5171686 1.184462 -0.22294562 1.055364 0.1487554 -3.010847 0.19194284 -1.7056398 0.097398534 0.0017249137 4.64131 -2.4263697 -2.7723005 -5.141543 -1.7156537 -1.553399 1.0467209 -0.5650814 1.4214085 0.94419044 1.8122634 1.5752783 -0.15670153 0.21150109 -0.7143746 -0.004575625 -4.9596577 4.09268 3.4407208 0.98526037 4.5854797 4.2001143 -1.9357785 -3.9809208 2.487607 1.6085818 0.96233165 -0.5518738 3.7061656 5.2567687 1.8937049 -4.4000583 -1.219705 -1.4167503 1.3889551 4.3011613 -7.7524686 -1.8862177 2.4212413 -3.0452352 1.0903002 -0.6210604 -1.7996662 -4.8556056 3.4275873 -0.40321767 0.19893308 -0.10893476 3.6263676 4.963044 -1.8267806 -2.855321 1.0357335 -2.2501814 -3.4179149 -0.8252847 0.74874824 4.4662857 4.7135925 -3.6408916 0.3790127 2.7402122 5.5219984 -0.71495336 2.0364127 -0.44724175 -2.6534615 5.4553204 4.8331842 -3.7682385 -2.4515805 2.779143 -0.7330812 -1.5704429 1.488409 1.5119389 -0.09866385 -2.2880294 2.549202 0.620495 1.9155246 0.7755509 3.0321665 1.2639005 -1.9997147 3.3334968 0.06468052 1.4857433 -0.16971664 1.1702204 1.9056692 -1.6737462 -0.2214032 0.9091064 2.3402333 -2.3550472 0.29149848 0.6631136 0.09546442 1.3461804 1.1577141 0.7980697 -0.52729106 0.102403134 -0.46717238 0.28188565 2.6666243 -1.752291 1.0651077 3.1360776 1.815857 0.16799673 0.08272453 -2.0370128 1.4041537 -5.566209 -0.23488526 -0.8061687 2.3110077 -0.32535705 0.5639929 3.4440026 3.2466505 -1.2761691 -2.7171278 1.6602931 1.4138397 2.801109 -0.72895783 -0.3209526 -1.6312679 0.26935476 3.0334985 2.4313147 -0.9076854 0.8111044 0.7011703 1.0823851 -0.3886389 -2.0179322 0.24621868 1.9877844 2.2594175 1.3768744 -0.8257413 -1.1445743 -0.61509264 0.64994544 -1.3012773 0.40995878 1.3505981 0.19067523 0.7444692 -2.47697 -2.2421699 1.298536 0.5257511 1.0664417 -0.049535006 2.5122156 -0.9394121 0.6634517 -2.422257 1.6669514 1.7304152 3.0237367 -0.49150127 -1.3100129 0.354947 0.9190944 -0.86668617 -4.2052402 0.3673679 -4.2809525 1.5715123 3.3478963 0.6323249 -0.49044192 -2.2009642 2.6177447 1.8957758 4.639423 1.3793585 5.489766 -2.844115 -0.54674524 -5.4557137 -0.9036274 2.9572573 0.7119771 1.4433267	Ethyl 3,3,4-trimethylpentanoate is a carboxylic ester obtained by the formal condensation of the carboy group of 3,3,4-trimethylpentanoic acid with ethanol. It has a role as a metabolite.
16019956	-0.94058025 5.7931013 1.1064056 0.23632567 0.78291845 -11.902332 2.5848234 1.7123432 6.2787027 3.6059434 1.7117615 -3.5584219 -3.6708808 2.7389088 1.8902016 -1.1242242 3.0235703 -4.083757 -13.135267 6.965355 -4.2030077 -9.967336 -7.878519 -2.850038 -5.6037555 1.4084451 1.7578696 3.940288 0.13743001 -4.2513437 0.56822723 -0.25433758 2.442236 5.22433 8.77374 1.6927717 -1.4878397 5.8392324 1.4536655 -0.26604015 -5.80839 3.9201777 -1.4350038 -0.7885994 -4.3905015 0.5656896 1.2766143 2.4293675 -1.2917191 8.755287 5.772814 -1.55431 5.565466 2.6636548 9.429865 -1.0326949 -2.042706 4.584646 -3.111079 -2.9286115 3.9060173 -4.389046 3.2696085 5.097673 -3.9607255 1.4803634 2.7169874 1.7083001 1.0608919 -2.582932 1.0925678 3.3237383 -8.412522 2.7045121 0.54837215 -2.1040034 -9.845866 5.369742 0.21980898 1.3173645 -4.8688993 -4.7841787 -3.5284812 1.2892858 1.3873224 -1.7669086 6.320635 1.5860986 5.459494 -1.6240758 -1.8662757 -0.019155983 1.27347 2.7838159 -2.258604 -0.7099317 7.794029 -0.053506143 1.2651417 -1.9550073 6.2525673 1.1974303 -8.591427 -1.2679217 3.1865232 -0.1163127 -0.6323945 0.496118 2.4100022 4.7096653 -5.508703 1.3497919 0.22885029 -0.31716388 7.5910006 -4.68542 -1.6789284 2.2434027 5.2999396 4.341669 5.0669127 1.3167772 -8.644443 -1.6019351 4.084413 -8.936236 10.087178 6.068754 -5.6542764 6.228439 1.4511458 4.2809787 -8.49373 9.622037 12.573531 0.84433824 4.5162063 -1.5031707 10.980821 7.609418 -1.9384347 -0.22767499 0.89865667 3.6462905 12.381008 -6.107419 -3.8040223 10.365464 -7.593125 1.4658145 5.5793138 1.8778923 -8.178371 2.0405073 0.17531474 3.1902218 10.7052145 6.5960984 11.3750725 -3.4528534 -9.866948 0.7083897 -7.607873 -0.8263526 2.9224842 -3.0454795 15.033326 4.2206445 -7.4707494 -0.5955217 5.1646776 7.069401 6.035562 -0.9202974 -1.9739962 -0.5243587 9.973935 7.441027 -0.11187126 -0.284006 -4.8511777 0.43740496 -5.5213747 0.0776052 2.1854975 -0.91084045 2.0714173 -4.3166466 1.5229639 -1.0965043 4.724743 3.989108 2.9801857 1.3994054 0.23042795 4.726665 2.4611943 0.5040253 -1.038899 0.3749002 -2.7305624 -2.3753037 4.405145 6.7595673 3.0000165 0.84501725 0.15102181 0.45269305 1.5166895 5.2838845 2.0954547 -0.7481611 -3.3490477 -0.8165211 -2.1131492 4.5719404 -2.2431586 1.4613324 5.2022815 -2.2093477 -2.3270304 -0.35100958 -1.7591132 5.8505273 -2.5452127 -5.6241884 -5.1391892 2.1847897 0.8863715 1.9003422 -0.023992434 2.1967776 -0.5932541 1.501322 -2.0419743 0.29243797 5.443073 -1.5310733 -6.433907 -3.5840309 -1.1297749 0.24884914 -0.80644304 -1.7437388 5.3841267 0.15374295 -0.111005016 -3.8778267 -0.705884 -1.4308026 2.498576 2.028511 -2.5140655 3.0229673 2.0751443 4.7706733 -0.21750106 -8.364716 -3.1025515 2.0485618 -3.1348898 -3.2663116 0.56241405 -0.6581153 1.8577566 -1.9519684 4.369373 1.9876541 4.66857 -2.2621434 0.5973249 1.4526843 2.7095673 -1.891407 8.031068 7.979583 -1.7891423 -6.0810447 3.369175 3.604767 1.0320513 -2.123886 -0.060054913 0.084377825 4.549696 -6.460293 -1.1490208 -2.0899315 5.617883 0.81197757 3.9302926 -5.6184573 8.383557 -1.8647386 1.5064335 -8.090939 -2.913208 -0.097201146 5.1781745 3.6904712	N-acetyl-D-galactosamine 6-phosphate is a galactosamine phosphate that is N-acetyl-D-galactosamine substituted at position 1 by a monophosphate group. It derives from a D-galactosamine. It is a conjugate acid of a N-acetyl-D-galactosamine 6-phosphate(2-).
131801247	-2.732546 2.9876118 -1.7301441 -3.2973535 0.47232866 -9.688444 -4.0421515 2.0471857 0.04643359 1.4127427 6.037772 -7.987364 0.59477454 10.300906 7.7365108 0.37766308 4.3830643 0.080078885 -11.97289 4.122403 -3.0967104 -8.246708 0.9723106 -5.670546 1.9336094 0.49137065 -0.6946962 7.48072 -2.055521 -2.4551947 -0.56516147 -2.120947 5.1353936 4.483721 1.1527338 3.8217554 -0.7297276 2.2851546 0.42124248 -1.9954326 -3.211171 0.44847763 0.20405868 -6.683021 2.76505 -1.6283207 7.657096 -3.1005769 1.4031478 8.20579 5.758069 -0.5677314 4.232364 3.8872023 -0.6346996 3.156334 -8.793225 -2.7470527 -2.3033168 -1.0875745 -2.240903 -3.7771401 -2.8511925 0.2786137 -0.01149429 -1.7396485 2.6448035 3.2020245 -4.031206 4.3263893 4.4928384 -1.5667017 -0.22272688 0.23140842 -2.5383062 -6.0942636 -6.6981163 10.321799 8.751972 6.098638 2.3397748 -5.167922 -0.4202029 -0.90254945 1.4146721 -1.8549325 0.3610605 -2.8595319 9.982704 -3.908908 -0.859846 -6.2828727 -1.2594104 -1.4249408 1.5395051 1.8322281 2.3743403 1.6019804 -6.07767 0.34869182 1.9109024 -8.470972 -9.120236 -1.9138826 6.9901896 0.9550771 -1.0603651 -2.0914733 2.755738 -2.557676 -4.665545 -1.053723 -0.8271251 -1.3682673 8.924046 -4.5985975 0.8651962 -2.947662 3.3844063 8.097673 4.597156 0.010277018 -6.238383 -2.6305654 8.239777 -7.099269 4.524281 6.121107 -5.1881523 1.7478402 1.5052882 1.1644398 -8.388382 -1.3843167 11.467924 7.548389 -0.8520419 -4.939073 5.00669 7.456877 -3.253015 -1.2216196 -2.4342632 4.010259 10.967122 -6.866603 -2.6924791 1.5005711 -6.968275 0.6615834 9.330806 -3.3824017 -15.361534 2.848681 -4.014495 2.8026028 7.941221 0.8462772 -1.7182448 -7.227251 -2.52991 0.7517439 -0.382849 -2.8712964 8.661744 -2.923474 12.728382 3.837653 -2.6732857 -5.8473167 -0.75198567 3.1750553 7.571797 -3.5894496 1.1177039 -1.4111648 4.7120833 1.8618852 -2.705363 4.8611045 2.185811 -2.5868864 -11.041284 -4.863011 2.4472601 -2.8427694 -5.7859163 2.9256065 0.010227195 2.1023936 4.6011353 0.014263503 0.7118108 2.321171 -7.9097915 -0.50690067 5.646944 -3.1723833 -1.5536863 -1.448524 1.8519673 -9.754415 2.577385 3.8282676 -0.77023256 -1.5380379 -1.0997275 -2.794688 5.1402597 2.2734985 -0.8753118 7.0528374 0.087798506 -2.219779 3.6341085 0.550344 -0.8696298 4.1734996 -0.08010168 -4.121825 2.4113026 -8.672824 -4.847176 -0.39163524 -5.93451 -2.7562714 5.800373 -4.4800515 2.061032 -5.279513 4.9528866 8.015531 5.014178 -1.1167425 -4.1565065 -1.2097759 -2.8007836 1.4931083 -0.27966928 -4.3215938 0.005723752 -6.586785 -6.544197 1.3111444 2.8140192 -2.393518 2.7840064 -0.5869401 -1.7040942 0.9182313 1.8493339 7.2493734 1.6372384 3.4971411 -2.5803146 -0.24641627 2.973922 -6.0901146 0.0554555 -5.7817073 -0.0057089627 -6.2112665 -4.762255 3.2804568 -8.235008 -0.3475792 0.54275167 1.6346674 0.91988933 4.8778677 3.8429198 -2.847029 -0.42272004 11.862361 8.696196 -1.1083988 4.885564 5.8122125 2.6285603 -0.45688188 -8.850008 -6.6299806 -3.5609834 6.747072 7.042148 -6.792718 1.7635736 -0.41522542 8.188433 3.1980405 0.1115702 0.4901114 7.263431 -1.714136 3.0678833 -5.798528 4.5661693 -3.06286 3.7957747 4.130026	(4S)-2,3-dehydroleucocyanidin(1-) is an organic anion that is the conjugate base of (4S)-2,3-dehydroleucocyanidin, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (4S)-2,3-dehydroleucocyanidin.
131801259	-0.43088022 4.8203807 1.6986955 -1.2215052 2.825991 -6.12547 -3.9701216 4.042788 -0.66229236 2.1798222 4.901271 -3.5552516 0.88340944 5.1184735 2.8011649 -2.850763 0.45571017 2.3297389 -7.034098 3.9418437 -5.8243513 -2.9142482 -3.1829996 -4.659575 -2.247624 0.83318186 -0.8234318 4.9421334 -3.452481 -2.2120996 -2.4873004 -2.3195343 2.0100284 0.94792205 2.9408722 2.973299 1.801241 4.1770587 -0.87279576 0.5694806 -2.2910995 -1.6299548 -0.6775068 -3.3727818 -2.2884178 -0.149475 6.2634687 -1.4286227 -1.7420574 1.3450768 7.278601 -1.2949423 4.5026865 2.3138413 1.2124974 -3.9464684 -1.2409042 -4.887189 -5.4968605 -1.2806612 -0.90753907 -0.5779069 0.18708979 1.6360607 0.72025144 2.3281453 -2.204221 -0.42545357 1.6916492 -0.22404999 -0.4201524 2.874997 -2.4799244 0.029964983 -1.5433774 0.120341465 -5.672273 3.2924304 3.498828 5.7188816 1.0560974 -2.7133498 0.35174394 -0.5794693 -2.7331648 -0.66730917 5.158981 0.47560123 4.46778 0.33181024 -0.9676428 -0.18591188 0.22846457 -1.1758854 -1.8967749 1.0649214 2.529753 -0.066285275 -2.5417638 -0.52703637 -0.13040794 0.39794835 -4.7332597 -2.7044797 0.7517269 -0.8783849 3.2706902 -5.758955 3.0481431 2.7453654 -2.7880127 -4.7008314 -2.622269 0.5038825 7.5848193 -1.6912369 3.421807 -2.1429162 2.9966803 3.8427558 5.6597595 -0.91967255 -8.781086 -0.42676872 4.884614 -7.08959 5.2792563 4.903904 1.3354132 3.786702 5.6098866 -0.031167269 -5.2516704 2.3436751 6.0066733 2.9201272 2.21679 -4.4936466 4.3984203 5.890449 -2.2774482 -0.059938446 0.30745703 4.716984 7.8631487 -4.8531437 1.4008104 3.7987423 -5.503198 3.34709 6.174856 0.9301512 -10.843876 -2.3544862 -0.5454577 1.777599 5.2573924 2.1002405 3.1484663 -3.9950233 -1.9803545 2.9332151 -3.4021468 -4.2593913 4.924444 -5.2295084 4.5317173 2.2899 -4.352799 0.23417775 0.72035134 2.5522301 3.6095965 -3.0745234 2.218997 -3.1273274 4.3418326 1.0010314 0.111798376 -2.9915745 5.4523196 0.35850334 -2.6525795 -2.8629708 3.4598124 -2.2548728 -3.2702572 1.9886863 1.0838802 1.1849728 5.6982656 3.7361236 -1.0818777 -0.58973694 -6.9014573 0.50522935 1.6981757 -0.49096936 -1.9245182 -1.1798856 -2.8454313 -6.894211 4.1583543 2.6092725 0.636707 1.6579729 0.21129042 0.5927132 5.679123 5.2532077 -3.0356584 4.190799 0.076445654 -1.0983208 1.5282212 -0.68903035 -1.9828446 3.212125 2.169823 -1.9427955 -0.17788392 -4.2947984 -3.4236672 -0.10061738 -5.547532 -2.6333132 2.731225 -3.1067991 0.64621013 -2.5344834 -0.80255014 5.774961 0.79406154 -0.7671822 -0.55490583 -1.3343619 2.7569244 -1.2333007 1.7351536 1.4710175 3.0500753 -2.9138868 -1.5687187 -2.4601748 3.2102563 -2.152033 0.38321012 1.987019 -0.80586576 3.448072 1.5017267 2.5318706 2.3878732 -0.5548834 -3.2069926 -0.19091615 1.6649097 -8.255626 1.7710834 -3.2452805 0.80081886 -1.156938 -2.342564 0.36904645 -1.8740608 -0.82132566 -0.7135498 0.10493381 1.8775935 1.7040279 1.1239012 1.1884863 2.3669722 3.767158 8.73828 -1.5505077 4.377453 -1.0330886 -0.33283007 -0.94926393 -0.63002646 -7.638008 -7.8932137 2.4418797 4.2630286 -4.828745 3.0326312 -1.2398857 3.756702 -1.108258 3.4174428 2.4921882 4.356738 -3.1200554 2.2962782 -1.3174906 -1.5451561 1.1370695 2.899805 3.5335643	Norbaeocystin(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and protonation of the amino group of norbaeocystin; major species at pH 7.3. It is a conjugate base of a norbaeocystin.
8818	2.7049587 2.2006412 -0.8193862 -1.33283 -0.9848488 0.13086551 -1.5057142 1.4504839 -1.6389277 1.8217808 0.7662423 -2.7936792 -1.0843402 1.0258565 -1.5965142 -0.43558186 3.1095695 0.08580446 -1.5088849 1.6171421 -1.8644217 -0.9120339 -3.4002984 -1.9434454 -2.020574 1.8818557 1.157166 4.6944466 -0.71905744 -2.2669363 0.59631664 0.38041812 0.00866377 2.9249516 3.106452 -0.49369797 -0.5869202 2.1221206 -0.108953774 1.2668111 -3.0186427 0.68614745 3.5443797 0.30994615 -2.506494 0.28547832 0.75437045 -0.18533513 -1.6701434 1.6798469 1.6895574 0.61278 0.43057144 1.0353272 0.13395122 1.8072224 0.88010985 1.337753 -0.53602743 -0.5668156 2.3201408 -3.2160685 0.33974868 3.1934469 -0.26536238 -0.023649365 0.5372799 0.90249985 2.1507375 -1.1748577 -0.37012967 1.7760307 -0.8399895 -0.70892966 0.93113106 -2.3428319 -0.4249864 3.6980417 1.296887 1.3797855 -2.219775 -2.4164493 -0.7369393 3.3140323 2.243955 -2.5593889 0.6101355 -0.6404505 4.8106327 -2.7536724 0.6458448 0.18320528 -0.25906593 1.3432275 -1.1451975 2.1554503 -1.2654082 -1.3130804 -1.1695926 0.37913495 0.4174075 -2.4430249 -3.7136004 -0.67482907 0.6577775 1.4352219 -2.9368427 -1.3628474 -1.4431573 3.4709132 -1.2480524 0.46492833 0.27969694 0.114029795 1.6691666 -1.9070672 0.9358337 0.68271834 1.4551084 3.20197 0.06273557 1.2799453 -2.1083393 -0.97325706 1.4731036 -3.1342134 3.5259945 1.7931228 -0.4335454 2.6646724 2.441649 0.41459188 -4.334824 2.3564079 3.4152648 0.14760481 2.2850409 1.5087969 4.248599 1.9880005 -0.9371453 -0.11617732 0.42905468 3.045205 1.0527469 -2.6628141 -2.8660264 4.171834 -1.0931418 1.8020577 -1.1247935 0.22239505 -2.2064939 0.38774478 0.20531476 -0.49616623 2.7353988 2.2535696 3.7665267 -1.4809672 -4.576706 -0.10632406 -3.2371957 -2.301539 -2.019659 -2.8999815 4.1734085 2.0072 -1.0434196 0.12380754 -1.4852935 0.2343188 1.7294432 -0.2084795 -1.3490366 -0.18747766 0.33439964 2.9000754 -2.196304 -0.9735439 1.4832419 0.2130305 -2.499468 1.5185462 2.8387184 0.5831327 0.52510107 -0.69316685 -0.001715906 2.2928467 2.946485 3.3536139 2.186157 -1.6443335 -1.514407 1.3782465 1.2847048 1.2026685 1.3656018 0.9278654 -0.22872004 0.13149932 1.3175418 3.3196666 0.55907756 0.64500356 0.73833704 0.9007176 -0.329586 3.0659971 0.5625821 -0.5058955 -0.20732631 -2.0037699 3.2096198 -0.3430346 -1.6505641 -4.087114 0.5083652 0.6129322 1.9337832 0.020879626 -2.2536643 0.5387254 -1.838062 -1.1553447 -1.6755115 0.77927744 -2.0174546 1.9291006 -1.7862344 -1.5800164 -0.067810416 -0.3607231 0.08463547 1.9741039 2.1275477 0.8640123 -0.37409747 -1.8834362 -1.3303187 -1.5593463 -2.2563424 1.0123429 -1.4754175 -1.0915468 1.3127815 1.1834677 -1.8020632 -0.43832153 3.1921885 0.6800255 0.07850963 1.4187446 -0.61955553 1.9820578 3.2383673 -2.904497 -1.4555441 -2.5081666 -1.5441704 -0.6924026 -1.2211776 0.07050904 -1.9392732 -0.7406676 0.091996975 -2.3574429 3.21675 0.35998496 -1.6793813 0.26353073 0.6382439 1.6464093 2.5429301 -0.59105474 -2.5846028 -2.6957378 -2.023829 -2.7492213 -3.2126236 -1.6900842 -0.10528453 -0.947248 0.96162784 -3.014102 -1.8909503 -2.0635598 3.3863916 1.031674 2.0856893 -0.81256664 3.2296233 0.001756087 -0.10521037 -3.8504665 1.0804392 -1.2756729 0.5654324 3.7160516	3-cyclopentylpropionic acid is a monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is substituted by a cyclopentyl group.
53262307	-6.649106 13.7857 7.624655 -1.5806621 1.0954947 -40.204914 5.054817 -1.4705794 24.330166 9.222525 -0.8589281 -9.833601 -19.931372 13.272531 10.751311 -5.4541755 11.331159 -18.444378 -48.430965 22.878668 -12.055353 -31.311316 -22.805265 -9.795499 -17.855844 4.4683 5.3040547 12.715075 3.4308734 -12.52973 5.358585 -4.0894885 5.8428392 17.989168 34.52709 0.1364252 -10.844269 20.887974 4.76064 0.34346014 -22.047173 8.596902 -4.124968 1.8846905 -6.1411996 -0.50810444 -2.1964333 14.639994 -1.9229002 43.15196 14.699846 -6.6017118 21.036463 3.0470545 31.736473 0.47531396 -8.286308 20.642939 -7.8434877 -4.4339466 9.23478 -14.6778345 2.470867 11.1844425 -13.066187 0.233457 9.600799 8.646891 -1.4394271 -15.450921 1.3780363 9.251206 -22.341732 8.80211 -0.26299247 -14.0366745 -35.570225 22.491047 -1.0527205 5.2429094 -20.427994 -14.481801 -11.382968 6.415924 11.852048 -5.2221746 18.15851 4.9346576 16.458574 -6.744341 -3.11086 -0.04908518 -1.01914 7.7525 -4.3279386 -9.726675 17.40267 6.1352587 0.7821945 -7.871675 20.217218 -2.3692517 -27.99586 -1.0726666 18.92291 8.467081 -3.3552914 2.3862002 3.097672 10.713764 -15.728005 12.889456 7.604897 -3.9335515 29.624722 -19.891142 -8.217059 11.357222 20.78596 16.525948 18.689613 7.255621 -22.578138 -7.599119 14.076594 -39.853916 33.93995 16.327253 -25.661173 16.64059 -0.02764542 8.989419 -26.427551 34.818954 42.938427 9.047664 9.941488 -7.455597 32.409294 28.360626 -16.94545 -0.79765964 7.2326107 9.163486 44.42794 -15.637905 -15.755954 33.304653 -26.300104 4.1077056 17.287052 8.739907 -19.759094 8.736036 0.26086712 10.690555 37.687122 20.246698 40.46884 -9.345961 -37.874195 2.2032304 -18.123276 -1.042182 11.974853 -5.352359 56.5149 16.301888 -23.38791 -0.39631653 16.54483 23.488659 16.548552 -3.9298089 -6.8953266 0.60500157 26.560932 26.544361 -6.6467495 -4.660989 -22.008736 4.619781 -20.0563 0.6804387 1.7543048 -7.872583 5.3033943 -15.996405 7.510135 -1.6644864 13.563231 10.883194 5.468863 13.766563 2.1494744 14.323459 3.8713953 1.972478 4.6653185 5.033553 1.841605 -3.2829463 11.2149105 28.007782 10.4962015 -1.7858926 -4.451981 1.6903435 -0.8459711 16.139894 4.0594 -5.665985 -15.262364 -8.152086 -10.633333 17.326294 -4.268468 0.45817703 9.437687 -11.936214 -4.549184 -1.3191702 -1.6412673 19.549627 -8.657173 -19.42793 -19.665215 6.9569564 8.992059 10.520372 -0.18269822 5.2509904 5.1626096 2.850993 -4.931425 3.0223064 21.339266 -2.0660207 -28.674772 -12.850876 -6.401208 -2.0142899 -1.1562746 -5.5032015 16.971687 5.1337457 3.837857 -14.360367 -5.6350226 -4.916365 7.4638505 6.8433366 -13.285784 12.220234 12.916808 16.838434 0.49751693 -29.577702 -12.660639 8.252195 -14.698463 -12.9969015 4.709912 -3.00236 4.031225 -7.93813 14.119365 11.951345 21.310509 -4.6029415 2.398757 0.27201572 2.8590488 2.3234107 30.829811 27.804115 -3.827149 -13.643511 14.997555 13.679927 -0.14959288 -5.5427084 5.33764 1.446439 20.011003 -18.410559 -12.104473 -8.047877 25.117262 7.0186577 10.653305 -12.755215 35.316216 -3.8528023 8.4998865 -31.16002 -5.4051914 -7.8044086 16.955606 7.738466	Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
11527214	-3.0383496 6.374562 -3.3047762 -5.0820847 1.2935927 -18.18414 -5.695291 2.335273 1.4498239 3.5236917 12.128138 -13.81594 0.7208699 21.031454 15.531719 5.0883946 13.260256 -0.8587351 -24.5608 10.409287 -6.436447 -15.951043 0.6076231 -10.97362 2.0878272 2.273356 2.5163803 17.760002 -2.273114 -1.0985315 1.8368374 -4.295602 9.640804 10.6437235 4.8998747 2.8835592 1.8890148 4.4665604 -0.22002186 -7.4162917 -7.6781135 2.526633 -0.3896159 -12.35286 5.751594 -6.3013716 14.127769 -7.3309383 5.355249 19.891127 10.861156 -1.4869344 8.203614 5.10449 0.2007296 8.136407 -17.25608 -2.099122 -4.6967816 -3.6498353 -4.8808055 -7.1839185 -4.0466366 5.7769055 -0.4498488 -8.0269 5.034817 6.5838947 -3.8362327 6.2627273 7.8088155 -1.5823652 -1.1228827 2.1267974 -1.9728143 -12.030852 -15.613545 22.068287 16.602242 10.2204685 2.9909222 -8.717544 -1.8457772 -1.6681553 3.4692924 -5.1321573 -0.69366956 -7.3780017 20.457886 -7.4817305 0.0851607 -12.000416 -2.4078784 0.3563419 2.4334073 4.320713 4.527535 3.784836 -9.595663 -2.1206608 6.2429814 -17.151623 -18.494787 -2.4862804 14.879666 4.086749 -4.4070497 -5.2909184 5.0752177 -6.191681 -10.086927 -1.719237 -0.5976802 -0.543376 17.775812 -11.973276 0.28920886 -5.0472617 6.540026 14.181944 9.727954 1.6847261 -12.206703 -6.1260242 16.292673 -16.255518 10.881135 10.724175 -13.357103 6.621111 1.3537673 3.2771063 -17.556576 -1.2120285 24.460468 13.332336 -1.8452641 -6.8602886 10.217606 16.122137 -7.8942747 -3.7925475 -1.2944272 9.218651 20.268215 -13.623565 -4.285578 2.8045537 -15.846616 3.4711545 15.940782 -3.8024945 -29.229982 6.7663784 -6.932364 6.735756 17.685413 3.0543392 -1.5877569 -15.817296 -9.7547455 1.6801796 -1.1245108 -6.8077335 12.829523 -5.2420244 26.568403 9.28248 -6.092035 -12.956776 -3.0178833 6.398517 14.5483 -5.0125666 2.1715164 -1.143559 6.455339 5.012052 -6.3716497 11.464125 3.8766048 -4.3057027 -21.756605 -7.918167 7.5771403 -6.8359 -6.345554 0.55617285 0.074263215 5.171582 7.04947 0.87368065 2.812039 3.5180335 -14.825321 2.3313708 9.684426 -6.375256 -2.523253 -1.9886168 7.579613 -15.854053 7.4483066 8.72491 -0.52932626 -4.228147 -3.9618733 -4.695873 8.660031 5.6798353 -1.1356108 10.216307 -2.7851439 -6.680344 4.13912 3.1479113 -0.6395019 6.504553 -0.2653808 -9.264284 6.319974 -16.148409 -7.9361405 1.0947056 -11.011023 -8.607977 6.9035015 -4.418061 2.1783977 -8.374169 12.897818 13.610303 7.0419154 -0.36350125 -8.753103 -0.1606478 -4.2113614 3.1593251 -2.102138 -10.241301 -0.12357874 -12.434834 -11.2661915 0.97891915 7.1709423 -1.9141793 1.1308794 -2.2137175 -1.6016436 1.3896301 4.072692 16.204948 1.5260696 7.357345 -3.8838463 0.7297067 4.456113 -16.604877 -0.98590565 -5.246231 -2.8671734 -10.6495 -7.666169 4.7054887 -15.825862 0.51344967 2.4023402 2.6559274 3.728277 10.239145 6.5704956 -6.1044035 -1.3627896 19.21495 16.163122 -1.9242991 8.844792 9.163096 5.958498 0.25852126 -18.950703 -10.99522 -8.630219 10.232665 14.312342 -14.876493 1.5474123 -2.821408 16.787745 4.718268 -0.8152308 -1.6002215 16.445171 -1.072826 3.0779748 -13.624643 8.729571 -10.912216 7.036191 6.977406	(+)-gallocatechin-(4alpha->8)-(-)-epicatechin is a proanthocyanidin consisting of (+)-gallocatechin and (-)-epicatechin units joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-gallocatechin and a (-)-epicatechin.
24755555	-4.516385 8.78345 -6.9231915 -5.6243653 3.1852205 -8.427651 -11.552284 3.51241 -6.368003 -0.4051007 10.2814455 -10.546198 0.78549355 9.741498 5.1724133 -1.556385 2.6268432 0.67263746 -18.665686 7.6469545 -10.908522 -5.2583537 2.2661521 -11.512672 0.6004462 0.9198786 -3.630601 10.348418 0.16237797 -7.888539 -3.5924952 -3.5961075 9.091527 8.942433 -0.75928587 9.76629 3.6946301 3.8812277 2.761053 -0.22913888 -5.514004 -0.9276111 2.7017734 -9.917062 -4.6032 -4.0988355 13.1968975 -10.003486 -2.2634637 6.083485 8.439254 1.9906743 10.223005 6.6627874 2.5046792 3.5453858 -6.8464065 -6.989581 -9.798222 -0.061648507 -2.555896 1.3609118 1.3359503 7.5461674 -5.2634087 4.188722 1.3017082 4.31955 -3.5654178 5.5971713 1.319274 7.508398 -2.572779 -1.3674634 -3.8774602 -1.0218828 -2.4304562 8.606802 13.371251 11.939364 3.3421183 -5.784639 1.9660656 -1.8086262 -1.8591273 -1.7929649 1.1604701 1.3454452 11.345422 -1.5223868 -1.8369524 -9.71853 -0.4127693 2.8256466 0.79966 4.994924 -4.2847824 2.4431925 -10.80882 1.0952722 0.6538752 -6.1194687 -10.558609 -5.5272436 4.7846427 1.389236 0.2122663 -2.836501 1.121222 2.1635053 -4.9025245 -9.320781 -8.713523 -7.0437627 7.1244144 -6.2350426 7.088578 4.988246 -1.2460845 8.373701 4.7071953 -5.944576 -9.780556 -2.57362 10.719103 -8.007847 8.6124 8.493645 -0.10112859 1.2458682 9.307007 -1.5088091 -15.264007 7.2184505 11.944519 6.402159 -2.7651572 -6.991736 5.611494 4.208305 -2.8168945 -0.7439939 -0.7612732 4.16347 12.446189 -13.323772 -3.4878163 4.6379595 -13.045987 1.7805376 13.074398 -8.105252 -17.689857 2.9491265 -1.0959517 -1.9309502 9.558682 -0.929243 -2.8431442 -11.433241 -0.23451583 -1.6308619 -8.972563 -4.801524 6.1521983 -8.234561 20.315474 7.85833 -4.9822884 -2.6946173 -3.5157247 -1.8269277 12.404808 -1.978904 6.2201915 -8.628732 8.139775 -4.944346 -10.085073 -0.9703299 11.728002 0.25124907 -8.158335 -3.7743044 9.933911 2.2602134 -12.989283 7.199224 -2.3786864 -0.68065524 15.996167 0.37758723 -1.7889845 -4.8546185 -7.8486896 -4.942531 3.9625192 -3.8857174 -2.7762926 -3.5686567 4.4492474 -16.172945 4.8251038 2.3692346 1.2266974 2.1106632 -1.8284695 -2.5516756 10.096749 1.5536798 -6.3759484 14.704436 8.23362 3.6981232 9.828039 3.3902292 -5.7459946 3.1976528 -3.5099695 -2.4615471 6.238596 -17.347599 -10.608921 -3.253942 -10.3849945 0.6124161 9.810586 -11.792879 3.7923985 -4.904476 6.802429 15.075667 3.9000895 -3.7161546 -2.9999783 2.5868068 -0.014257744 1.070507 0.15248202 4.8968644 -0.050692417 -10.628891 -3.353058 3.7086337 -5.032013 -4.3676505 8.342332 1.8223963 -10.182747 1.3210053 3.6868742 8.267497 6.3721633 -1.6134722 -9.243006 -2.6182718 9.352051 -4.395604 2.414608 -11.058071 0.17324287 -2.582627 -7.715553 8.160986 -11.022117 -0.97944504 -2.6867566 0.44685486 3.7438102 7.7484913 3.0728397 -4.471551 3.6516216 14.100361 19.853846 -10.863501 3.9992359 9.384128 -3.0752218 -2.3461893 -14.963458 -12.591798 -6.4816337 12.0679035 4.4001703 -0.11275042 9.052537 -2.8817701 6.586286 -4.2503285 3.7911582 4.238493 6.665219 -8.9063 6.5910172 -2.816175 4.4418373 7.005656 0.859787 3.7859573	N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine is an alanine derivative that is alanine substituted by a methyl and a 2,6-dichlorobenzyl group at N and a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a non-proteinogenic alpha-amino acid and a tertiary amino compound. It contains a 2,6-dichlorobenzoyl group.
5706753	0.7094617 8.127372 -5.003831 -4.0724006 3.5053134 -7.268094 -9.902994 4.794828 -12.948499 8.6945505 13.479283 -10.630814 4.6161785 11.798523 10.242299 -5.7571898 3.8705044 0.7192916 -15.755648 6.2972317 -5.5421987 -4.2277584 -0.056287803 -7.9105115 -0.18944284 1.1196773 -0.064660706 9.667237 -0.31946683 -13.685157 1.6113104 -0.4808228 -1.7743158 6.6197023 8.245394 5.5501375 1.488565 6.2182627 2.3820634 -2.014531 -1.8761276 1.505292 3.4024282 -6.527098 -0.64719236 2.3181207 8.309652 -7.0313067 -0.39432186 -0.028841192 8.706231 -2.2218606 4.9629807 2.4300647 -2.9716516 -1.8167741 -5.17944 -5.5333548 -3.821305 -1.3994384 -2.6755302 1.677943 -1.1805845 5.2834034 -3.8319643 5.1404333 -0.9534061 -3.3559613 -2.5614038 -2.757955 1.1891332 -2.503778 -4.68032 1.7517546 -3.144905 -1.3508236 -5.139683 8.218358 10.434711 8.99715 3.427963 -1.226572 0.3415354 2.8936312 0.8833828 0.33009428 -0.10420331 -3.0452478 7.363043 -2.892665 0.50417167 -5.6061583 0.34889105 -2.3160586 1.0410503 1.6095785 -1.0711027 -0.58073825 -4.464169 0.19201776 -3.9911556 -7.736556 -3.2473042 0.8620214 0.49972817 6.108482 0.9139283 -6.22509 2.3089578 1.3135679 -8.5336275 -1.8915477 -10.673217 -9.900754 6.706321 -0.81260675 2.489089 7.895001 -1.3872004 10.37704 7.666742 -3.9075172 0.01970473 1.4790324 11.242309 -14.599823 8.105225 9.824185 0.27917665 4.8642054 9.043509 -1.5379324 -12.474723 3.0898943 7.288171 3.758525 -1.6133381 -9.122342 2.3582053 4.9646487 -4.1715755 3.2255266 2.186346 1.0899144 9.663419 -7.2032647 -1.1766708 1.7108762 -7.3713255 -0.1820181 8.596048 -9.4617 -14.975074 5.293391 -2.4636095 -6.583974 -1.4132267 -1.6117957 5.166311 -9.213192 -0.16187361 1.5607368 -5.3601494 -1.2939457 10.17373 -0.76999193 10.593928 11.560162 -2.4367793 0.11296849 2.4926128 3.821028 5.8621664 5.337991 3.961362 -2.5380507 8.012679 -0.9535615 -10.620301 1.1546042 9.311381 -0.5877058 -9.963811 -4.906975 3.935525 -0.9722863 -12.513547 4.5300846 -5.6351852 -1.4744728 10.992479 0.5586643 0.9546428 -0.06607357 0.7031574 -3.129353 6.6736016 -0.9682787 0.924684 3.2057881 8.538254 -10.40543 0.28162375 -1.4261305 2.7456546 1.3411876 2.6196346 -5.81406 8.084454 0.8690834 -3.7926202 12.018789 9.218022 0.6439564 9.262825 1.8686578 1.0776824 4.1946816 -1.9212177 -4.1453333 1.0558004 -8.731707 -10.389278 -3.7663052 -6.3353186 1.7390556 5.058519 -2.8050957 3.9026213 -2.7329803 5.939299 11.657762 3.029294 -3.4299512 -1.9282696 0.2822408 -7.305408 -2.7103305 -0.41150635 -5.1728454 -2.1241663 -5.3318214 -2.0752954 -0.37080932 -5.8883348 2.1173189 3.4195924 1.4429708 -7.272069 5.2537236 3.4784274 6.394233 6.927269 1.8596466 -2.5423346 -2.0965116 6.3959765 -1.4695102 -2.4467688 -11.264684 2.3099425 -3.2900996 -8.216714 3.2102273 -6.5225363 3.8880804 2.5027523 1.164144 3.5883365 9.347968 -0.20676029 -4.5032372 2.1141372 9.934583 8.13202 -5.334033 2.4722278 11.883212 4.98257 -4.6673265 -11.828679 -4.8867955 -3.4540122 12.077685 2.5297832 -0.06483433 9.293501 -3.1295636 5.0739326 4.572555 1.3253763 3.2509148 5.868252 -1.895369 3.0004637 -6.2859917 3.0588539 6.0383205 4.5280643 2.77444	LDS 751(1+) is a cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 6-(dimethylamino)-1-ethylquinolinium-2-yl groups at either end. It has a role as a fluorochrome. It is a tertiary amine and a quinolinium ion.
161466	-1.6047962 9.099626 1.1369773 -5.890619 0.7924609 -15.268446 -4.5333853 5.4605517 4.7382717 3.322986 5.57298 -11.2906685 -3.489052 7.049526 4.191672 -3.020507 1.9978011 -3.7286294 -18.727669 7.7679024 -10.070924 -8.75953 -10.551683 -6.5052686 -7.600215 0.84985256 1.3362143 6.0517836 -0.42224556 -8.154399 3.8449461 -0.05552379 2.8355381 6.4513435 10.44073 3.2574368 -0.15826471 6.5819755 3.9226305 1.3605504 -6.8136234 1.4147768 -3.2896729 -1.203286 -6.379772 -0.95952284 2.9205246 2.5699306 -0.9140351 10.862109 8.662522 -0.14806142 4.944379 5.7928114 8.626069 -0.8185089 1.2736206 2.5371544 -3.245912 -4.964216 1.104302 -5.8387265 5.169861 3.4305484 -7.122361 1.4711641 4.6302876 3.6029668 -0.83792 0.82747805 0.36520478 3.7425933 -9.065179 -0.18918176 -3.6281302 0.08141293 -9.851656 6.2562084 2.3778944 6.21875 -5.7052035 -5.349658 -0.5856179 7.397862 2.628352 -1.8527493 4.914842 2.6752448 7.893096 -5.544015 -2.6098917 -4.418575 0.015626315 2.1410894 -0.6992272 0.3626939 3.7030199 1.4470081 -4.382638 -0.5427614 2.5551038 -0.560618 -9.197987 -1.3482443 5.8170495 -2.446981 -1.1161807 1.3830365 -0.092303984 7.832846 -6.840532 -2.10583 -3.186999 -2.85058 8.691643 -5.6695166 -0.31616634 6.090827 9.287418 9.077467 7.9436603 -1.6137685 -12.422988 -1.2119945 8.777366 -9.6665325 17.94613 8.274475 -5.0688195 5.8412867 4.8502893 3.4748132 -11.042241 11.060521 16.64627 1.5348632 0.44802433 -3.6905763 15.133498 9.374492 -1.287489 -3.4748068 4.146241 8.011309 14.311683 -10.077375 -5.8621697 11.205225 -12.198103 0.2677426 7.6495824 -0.7331653 -13.208721 3.350444 -0.5803353 -0.5296866 12.013683 6.6836295 11.382893 -6.500395 -7.9515643 -0.70940274 -9.943011 -5.270345 2.895308 -8.571614 21.236706 5.469852 -4.616471 -1.7620168 0.47290528 1.783889 8.857622 -4.374097 1.1874728 -2.4044647 7.7651987 5.432345 -2.703285 -2.3120337 0.39044315 -1.1879311 -3.4338965 0.47769898 8.1088505 -1.0724142 -1.9065171 -1.6345791 0.12497145 -1.1828676 11.996864 1.0135382 0.68764144 -2.690549 -2.3770232 1.5413179 -0.35979912 -1.8689141 1.5102607 -2.0485864 1.9323952 -3.2969375 4.482961 8.921711 -0.21173844 1.4756489 3.190915 -2.7856023 6.1645684 6.503046 3.903106 3.088331 -0.6043868 6.126686 1.4651589 9.483065 -1.7548099 3.339074 2.0841062 -2.2847414 0.2093817 -9.436861 -6.0840025 3.0854654 -7.0924983 -4.4240065 -1.5286021 -1.4028213 1.4286083 -0.64026815 -2.0659254 5.4246063 -2.1106818 -1.7205372 0.41844797 2.0523698 6.1471467 0.6874918 -3.6484628 -2.5977945 0.3356553 -4.3325543 -4.435477 -1.1816361 5.7831016 -0.36960644 1.004067 -4.5247483 -4.8498025 -2.317003 7.876987 5.715888 2.7651598 1.6836599 -1.2111413 4.361776 2.2388804 -10.017787 -2.1942544 -1.6663215 -3.9775543 -5.415996 -0.79763544 4.7043605 -1.8714145 -0.7411348 3.3343585 4.3035483 4.325621 -1.4221656 1.5520873 2.112475 3.4292324 2.8856165 14.846757 1.0390157 2.1067274 -2.0977702 -0.3302344 2.6798072 -1.9595363 -2.2692966 1.4352114 2.4759977 7.2707686 -6.269497 -2.545212 -3.762667 5.584787 -3.1579382 8.246366 -2.3027935 10.16507 -5.828658 -0.5650344 -9.841783 -1.5912081 0.40054637 2.8818424 2.4229848	N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine is an N-(adenosin-N(6)-ylcarbonyl)threonine in which the threonine portion has L-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a N-(adenosin-N(6)-ylcarbonyl)threonine and a L-threonine derivative. It derives from an adenosine. It is a conjugate acid of a N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonate.
86289411	5.315312 7.686498 2.3831089 -6.2735395 -2.5776873 -7.434216 -5.3107057 2.635476 -8.949687 7.7275662 11.9597845 -6.555063 4.8772 2.9395335 1.8846728 -5.016567 4.569043 5.63296 -12.185723 3.4532993 -3.7660246 -3.5855594 -1.3775532 -10.085341 -5.6792426 6.4675565 4.407894 13.534618 -5.836115 -6.6709003 -2.3063073 -6.047937 -3.5732465 5.398453 12.8097315 7.331135 -0.4431858 8.374532 -0.39930338 6.5690045 1.2363318 -8.437085 -0.45808712 -0.91688365 -8.258223 3.266409 -0.72115314 0.9646448 -3.0663347 2.2436051 7.914429 5.3114376 6.502782 6.055279 2.2874923 -4.8994794 -1.4594741 0.46181256 1.1838447 -4.718647 0.7584652 -8.600502 -1.9682028 10.431646 3.337885 -0.25514442 2.3219626 -0.23960468 6.0525117 -9.959956 5.7519298 -0.68952316 -6.368226 1.5892905 -2.06274 2.5432305 -5.572866 7.872071 2.873632 3.4452598 -4.318435 -0.79593587 1.6996225 10.0151415 1.8348258 -1.3153136 -2.542838 0.5597302 9.232043 -6.2436185 2.946048 3.8874977 7.4069424 -2.2980506 -2.6342518 0.6146037 -0.31600255 0.41380563 1.3829062 3.0611897 4.575059 0.87442446 -5.9388022 -2.3898077 -7.266631 6.0747604 -1.576882 0.08151725 5.0281487 7.6029444 -6.257995 0.50446516 -11.715476 -4.6390686 -0.92970645 2.153366 -6.5298233 5.5957747 6.2027626 9.507931 14.26218 -0.12621313 2.7138493 1.1562058 7.9241557 -18.563427 8.77806 12.34452 -4.5061564 8.943918 9.989615 -7.0396447 -4.248428 2.1673012 7.522049 -5.366015 2.7031803 0.71526814 12.452041 3.522106 -3.6274457 0.83345276 3.8866591 5.9233866 9.205035 -14.557757 -3.8090398 8.453217 -6.61671 -1.2405142 -1.3840457 -1.5384467 -9.871151 2.104081 -1.0324745 1.248916 -0.07494047 9.153656 13.920551 -1.9515816 -11.560352 7.2568398 -0.52187824 -6.199048 8.335997 -0.1618573 2.7750926 10.095352 -3.8649828 5.879166 0.2703147 9.179054 -1.931704 3.5372324 -1.8912444 2.6474795 13.115217 3.8633363 -6.2330027 -6.5390143 2.7982583 2.6232715 -6.8038154 -0.5504017 6.5213947 3.262216 -5.610646 -1.3999578 4.3493166 7.352054 3.6259608 12.4689455 1.3746527 -3.2720919 2.0198188 6.571697 7.054939 3.9516551 6.313226 1.4967668 -0.8452225 1.8806217 2.8691099 0.33275634 4.175567 -4.7765565 1.0209819 -4.9994955 3.8873844 -2.4405231 -3.3560002 2.2835052 6.040443 -9.35129 4.133027 -4.213554 -0.4660967 -6.9044533 6.417239 -3.4106843 -2.710311 8.821929 -4.972454 4.5755587 -15.491601 3.596887 -7.3300695 -0.21489324 -4.704941 5.7681103 4.93896 2.2512825 -0.5699839 -5.1511316 3.815464 -1.6109328 9.3337555 -4.71334 -7.36612 -7.3579707 -2.2706459 -1.6675869 1.3567075 -4.2365894 0.71589035 5.2968965 -2.3923237 -0.2122339 -4.311464 9.91346 8.674661 2.1792321 -1.0463656 2.4393952 3.519051 -4.953135 9.849014 -2.1287973 -8.517467 -5.0730705 5.32118 -6.1722035 -2.7807207 -3.815955 3.0420327 3.4481301 7.818705 -3.4162128 8.56484 -3.2011948 -5.7958612 -1.826741 1.6372316 3.3986862 -0.49882507 11.925509 0.28578725 1.9435081 6.009081 -5.4302273 -7.690077 5.9140134 -5.091927 0.8104999 8.404755 6.738523 0.99360365 -3.5620809 7.9109163 6.643211 6.8650403 2.9710722 4.907501 -1.611583 2.550818 -1.4632419 1.5196273 2.4620492 3.6798604 2.2325842	9(R)-HPETE(1-) is a HPETE anion obtained by deprotonation of the carboxy group of 9(R)-HPETE; major species at pH 7.3. It is a HPETE anion and a 9-HPETE(1-). It is an enantiomer of a 9(S)-HPETE(1-).
52931120	4.40069 8.966609 4.381728 -14.221593 2.0879903 -8.901611 -6.3634844 8.837986 -11.529784 7.127568 12.095244 -13.108678 2.9959738 -4.4691167 -1.7095933 -6.8890085 -0.6331483 9.978052 -17.694168 -0.32506698 -8.932558 -6.6687455 0.08928546 -21.990025 -5.2006807 13.332199 2.7702014 15.215149 -9.936563 -9.912213 2.8972545 -9.571986 -2.488571 10.240599 14.471259 11.294461 -7.886005 22.432 -4.2728906 12.070603 -2.222072 -17.048597 -1.3237675 -3.2709808 -16.76632 0.9810134 -4.303823 6.402153 -2.4425654 11.741569 12.243585 7.648104 11.414203 9.359808 7.6016116 -12.510819 2.5400484 -0.019342601 1.4141455 -7.1610518 -2.3737423 -18.550886 2.9218416 21.6251 9.952913 1.2857335 0.22995462 -2.4487495 5.5204625 -5.9761605 0.42988038 -2.9223595 -8.24841 8.678044 -4.275662 2.237154 -2.9298382 10.648692 3.204674 2.6224084 -12.535441 -2.069755 2.0097601 14.05314 3.8060992 -1.2586002 4.6851425 4.229915 21.676344 -10.768816 4.994614 9.919632 10.327417 -2.813057 1.2957313 -0.9268073 1.142467 1.3504759 7.70298 12.60969 9.338584 7.6428146 -9.189557 -1.7951711 -13.299887 8.661927 1.2127239 4.4605002 7.131696 14.817538 -9.748469 7.9030366 -15.36034 -4.6301203 1.9257095 -1.9485571 -6.3299828 8.903976 10.912901 17.682516 21.033165 6.5705886 -8.66676 0.32519695 9.204454 -27.060919 13.054359 20.49748 -0.4752117 12.112412 19.81831 -11.426137 -6.916758 7.239685 12.655103 -6.624687 6.867659 3.3181527 23.667313 -0.1244428 -10.781355 2.1809719 3.3205554 9.483956 18.81404 -27.184826 -8.828909 18.647024 -15.757212 1.1224141 3.9538064 -1.3742232 -13.190358 6.1930714 -8.593666 5.0706463 8.204936 17.748898 26.005306 -2.5722682 -17.933182 5.254509 -8.801506 -13.020133 14.345089 2.737188 9.669397 15.636988 -7.8968825 12.717601 5.7063975 16.398888 -2.5646183 1.4630797 -5.0452876 -0.4026392 24.448185 10.021947 -21.371931 -22.32148 1.3865591 3.089203 -8.999541 3.2758718 13.186313 8.289887 -3.565601 -0.38909626 9.688519 15.762732 4.3195186 22.190393 -4.811426 -2.4168115 0.6786599 4.1033726 3.382908 11.264953 10.018496 2.8410518 -8.478639 -0.9488875 6.020697 4.969331 3.901751 -13.028717 0.7440474 -1.1079353 1.7730225 -0.19925308 -6.74454 -0.21647596 9.810296 -16.391472 1.0746709 -1.6694679 -10.208009 -4.55647 14.457964 -7.189016 -5.900041 12.248607 -8.399026 8.732327 -30.722727 4.939073 -10.2534 0.28956842 -11.29394 13.701808 0.8279185 2.5083551 -8.482664 -7.8213425 2.6037447 -0.69768685 18.192116 -0.030132618 -9.569615 -0.75797343 -2.4130356 -5.9418383 6.269244 -5.154319 6.6381073 7.911665 2.0733378 -4.8414083 -7.9130254 16.175802 11.675885 -0.80015284 -1.4070327 4.995355 4.0092583 -8.054573 12.783025 -11.305224 -12.6632185 -7.6906195 4.004508 -10.198918 -2.884963 -7.1770167 9.278926 0.6798109 4.144718 -9.539431 14.676899 -6.3248835 -8.847117 -7.0449986 0.41627952 3.7373443 1.2794838 20.891527 -6.4026384 -4.868324 13.28368 -7.483544 -10.073075 1.7169745 -4.840963 -1.7783836 16.593708 8.657016 1.6484734 -1.9540232 12.754783 11.69323 13.957366 4.0231795 10.927764 -1.8109803 6.0627856 -11.079715 8.424772 0.5260646 6.684108 7.3758397	N-icosanoyl-(4E,14Z)-sphinga-4,14-dienine is a ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It derives from an icosanoic acid.
46891763	6.3307996 10.052552 4.169322 -12.961865 7.71945 -10.591633 -4.919537 10.578993 -10.38771 6.850464 14.527793 -14.88315 2.8489165 -0.5656955 -1.0758122 -9.059132 -3.8160818 9.213846 -21.841791 0.80119324 -11.271373 -10.967884 -1.9169755 -21.380154 -8.871826 15.417192 0.95092994 17.16197 -11.187811 -12.885573 1.5733759 -10.2023735 -2.7070491 10.911892 14.922006 12.707325 -7.9368367 27.363152 -4.430925 12.376471 -5.2850857 -16.133749 -3.2739804 -4.792741 -20.12063 1.7156645 -0.7260419 3.503859 -1.10745 8.409219 15.641057 4.8399053 13.301823 7.7380304 12.028915 -14.403192 3.034258 -1.501824 -1.3038051 -9.104273 -1.5250596 -20.245031 5.768924 22.220152 10.027132 2.5225186 0.5407924 -4.088826 6.9878902 -6.422679 -0.65174854 -1.5497693 -10.4395895 10.979512 -2.7445471 3.8574317 -7.10564 9.863805 2.6822069 5.333365 -12.334884 -2.9181645 0.72507346 12.65032 2.3839114 -1.642372 8.478717 6.300058 23.419662 -9.102554 1.9692 10.876075 11.815672 -3.8157303 -1.5562925 1.3226913 5.867192 0.19553573 10.231654 14.602271 11.221301 9.696843 -7.7946095 -1.1378169 -17.357077 7.521886 2.3265712 -0.08278732 8.7963085 19.65442 -13.047256 6.894167 -17.83739 -3.519586 6.7858133 3.0806706 -4.964371 7.449166 11.202449 17.117636 23.789024 5.632583 -14.724603 1.0854129 8.983251 -33.488316 17.978863 23.677092 1.6201346 14.803203 20.933546 -12.683457 -8.912476 8.42646 13.38517 -3.6154835 9.762482 3.7082133 26.673372 -0.08770107 -11.13769 3.0025055 2.2912726 9.765456 23.206247 -27.946712 -6.5049567 22.83376 -17.116585 1.6172363 7.564889 -0.37448978 -17.03836 5.1932955 -10.589239 7.9210534 8.861065 21.079807 28.668009 -2.4359393 -17.263279 7.8398347 -12.852013 -14.451326 17.145273 0.47749072 10.601018 18.088528 -9.2403555 13.865212 10.363695 21.214333 -1.3194915 1.8684356 -4.932278 -1.7658803 30.704771 10.416751 -20.559483 -25.043257 2.0419078 4.5983686 -10.466822 -1.8956697 14.375566 8.748357 -6.0010724 1.4692335 8.6507225 15.88217 8.339372 25.784025 -4.88461 -3.6732547 -0.53936386 2.2733355 1.4735038 12.200196 8.18155 2.5982838 -12.703543 -3.0948012 6.3569317 5.6690216 6.415801 -10.642233 0.9763112 -0.7634749 3.3348525 2.4098325 -7.8297806 -2.6025832 7.8138022 -15.483521 -2.3245616 1.0472046 -10.881773 -0.0706532 17.891302 -6.3847375 -6.467786 11.064149 -9.24871 6.6379457 -31.474459 0.70072603 -11.101258 -0.81823915 -9.377642 13.474168 2.0114183 5.5065174 -9.944408 -9.644324 4.254991 -0.552711 20.306086 -0.5464487 -10.285036 0.5696926 -1.114955 -4.6388497 7.574107 -7.5299625 9.1678505 6.7119474 2.5999918 -4.3142033 -5.9771676 14.227239 9.18733 2.2905524 1.2195894 4.4869685 2.5707865 -5.4766893 10.938269 -12.757805 -12.739001 -9.351809 6.185318 -10.328164 -2.4897711 -10.205858 14.70283 -0.14975415 3.3758006 -11.251154 14.896619 -6.789669 -9.894335 -5.5461636 4.871041 2.7333477 5.0179973 21.088142 -6.306917 -8.707418 13.141005 -7.712008 -6.3169503 -2.8627841 -7.5573096 -1.5521885 17.218777 6.8942223 4.3859506 -1.9927653 11.261808 8.769397 17.275095 6.0648913 11.663733 -3.9685256 8.835028 -13.593996 3.6951237 4.5997596 8.594874 9.745938	N-heptadecanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the acyl group specified is heptadecanoyl. It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 35:1. It derives from a heptadecanoic acid.
5283195	4.506936 9.134894 1.1562029 -5.5839486 -3.09985 -7.7712665 -5.9495745 0.88261163 -10.586108 8.333728 13.637394 -6.929264 5.3580127 4.80819 3.5855641 -4.2474527 6.465294 5.891782 -13.790475 5.0905943 -1.9550123 -2.647436 -0.46567893 -8.770283 -6.6895847 5.763749 4.2079806 13.90038 -5.631976 -6.484129 -1.6584325 -5.3057165 -4.305419 5.2691994 14.348073 8.342539 0.17783019 7.5180044 0.4431182 5.608346 1.947729 -7.5156646 -1.4092463 -0.9114683 -8.427935 3.1463258 -0.23806122 1.189172 -3.3752432 2.9441416 7.9635086 6.1795573 6.2738957 6.002817 1.8982397 -4.3710275 -3.1259959 1.8984225 1.4276676 -5.4541397 0.99087 -8.978097 -1.7459441 11.021332 2.1688263 -0.3391922 3.108467 0.91229755 5.918679 -11.494781 6.699676 -0.7666735 -5.390251 1.256843 -0.5868771 2.8119276 -6.084855 9.011001 3.7820024 3.8505385 -3.452034 0.44275922 2.3223014 11.641681 2.4321833 -1.4815867 -3.7210355 -1.1489732 10.05665 -7.528001 3.2422829 2.635823 8.621762 -2.4392657 -2.7149367 0.5184595 -1.290235 0.7051454 0.17109649 2.6372702 4.293348 -0.023030445 -6.2907705 -2.092727 -6.5927544 6.335972 -2.710785 0.9772227 4.795971 7.594337 -6.0620327 -0.4519351 -12.312005 -6.0933886 -1.7251704 2.6960013 -8.532074 7.7637153 5.764042 9.60187 13.725543 -0.20017093 4.3676863 1.7986019 10.147079 -19.541965 10.022623 13.239796 -6.4677806 10.103052 9.368263 -6.852134 -4.5382113 1.9599091 8.332781 -5.955217 2.7157338 0.73813665 12.343382 4.7186303 -2.9930594 0.3939773 4.8123846 5.614566 9.161971 -14.959891 -4.464537 8.655195 -7.1600094 -1.9306742 -1.7227433 -2.8051288 -10.822266 2.800908 -0.8193208 1.0884917 -1.2364697 9.610051 14.564015 -2.863696 -11.245054 7.6606784 0.017344654 -5.119349 8.871037 0.9145958 3.1579287 10.662105 -3.2128356 4.9412727 -0.69165546 8.906286 -1.2032392 4.179895 -1.5186207 3.5045795 13.782618 3.6364365 -5.9374547 -4.0811787 1.8918978 2.5330088 -7.2552724 -1.0818071 7.257702 3.1874192 -6.2661057 -2.4069927 4.324294 6.787805 3.718473 11.172049 2.7946432 -3.843573 3.8056753 7.6347017 8.700072 3.2932267 7.091994 2.155879 1.1102207 2.7536812 2.2345078 -0.7372331 4.773 -4.6380267 1.0926168 -6.973372 4.4691296 -3.6957927 -2.4058332 3.7785556 7.3251653 -9.6198635 5.2250752 -4.0131545 1.551227 -7.8718395 6.271982 -4.063683 -3.1946921 10.016226 -5.4136796 4.419088 -15.192459 4.634616 -9.11989 0.019236736 -4.431747 6.049241 6.5906343 2.1176474 0.42385373 -5.6849146 3.7881193 -1.1690023 8.87343 -4.5746875 -9.3157 -9.433875 -3.5264382 -1.5678439 1.1446786 -3.7576704 -0.71602976 5.4051285 -3.546009 -0.5218465 -4.554347 10.947427 9.453817 3.0268514 -1.5010223 2.1377292 4.4884315 -5.9136047 10.611868 -0.62905526 -9.846052 -5.3969364 5.440302 -6.1938434 -4.302286 -3.8776507 1.950017 3.0885496 10.131999 -3.2545612 8.580177 -3.1965175 -6.0479026 -1.6326617 0.35203832 2.7296095 -1.3523886 13.020338 -0.42916095 3.3352187 6.931331 -5.592818 -8.23231 8.063725 -3.7778828 2.8895037 7.7614293 7.566935 0.5710529 -3.8574653 8.496419 7.222275 5.0317907 1.5268126 4.9251475 -1.8234568 2.7396033 -0.26204872 1.0943965 2.2639008 2.9511206 1.7166456	12(S)-HpEPE is a 12-HPEPE in which the hydroperoxy group at positions 12 has S-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 12(S)-HpEPE(1-).
122391232	4.275601 7.474461 2.9609437 -7.5009456 5.136747 -7.097215 -3.463052 5.093495 -4.639575 5.2873 11.679371 -8.18524 2.4896393 3.090593 0.29932192 -6.014377 -1.6534333 5.8487034 -16.378891 1.3111699 -5.5229692 -7.0779095 -1.8360983 -12.243463 -7.9350305 7.6119432 -0.97783816 15.030411 -6.8669734 -9.496225 0.28742936 -6.095147 -3.5193148 6.4932027 12.195825 8.35152 -3.9111128 18.853115 -1.669341 4.887874 -3.6557856 -7.8107157 -3.8589427 -6.1597457 -13.39671 2.1458309 2.2506783 0.7355455 -0.21837595 4.29128 11.973155 1.04033 9.2763405 3.3702955 8.720821 -10.220822 0.5279802 -1.6411889 -2.9604232 -7.360205 -0.24886146 -12.018499 3.764965 14.9764805 4.6133304 2.9954467 2.3789086 -4.5840826 7.2762327 -4.609902 0.39330715 1.3860807 -7.8701086 7.4220057 -1.4766397 4.069793 -7.981241 8.243516 3.4625723 4.959435 -7.387526 -1.1052012 -0.2849087 6.9440703 0.7757591 -1.2955873 6.724791 4.8672996 17.413132 -6.1764846 -1.052579 5.1944966 8.980223 -3.1666179 -4.179728 0.8234637 6.7538 -0.75173557 8.212031 7.822164 8.205679 5.5077314 -4.806906 -1.496388 -12.999178 4.0637827 2.00162 -4.369879 6.141044 14.777844 -9.396277 2.3248465 -14.135097 -2.121209 6.5494514 5.1069183 -4.5173173 4.342231 7.1502414 10.428421 15.985039 1.9225495 -8.095819 0.5667615 6.216393 -26.95464 15.430552 18.06298 0.23321323 12.923009 13.461134 -8.937361 -8.0771265 7.252652 10.417699 0.0023446828 5.929596 3.1706402 19.091354 3.6401093 -8.053033 1.490633 -0.0093229115 5.0467014 16.428925 -19.741463 -2.4653482 16.895054 -12.4574 0.5796624 4.537459 1.2153356 -13.489108 2.5366488 -5.3972464 6.3558307 5.3278904 14.820249 20.397072 -3.016176 -12.178542 5.934184 -8.844615 -9.624873 11.669473 -1.6121391 7.217533 12.89937 -8.315576 10.185261 10.396393 14.739171 0.46572298 2.2530117 -2.9829614 -1.948127 21.828184 6.526985 -10.937824 -14.397133 0.8216485 3.5822465 -7.317355 -4.013252 7.842489 5.248921 -5.0345263 2.697303 4.4948983 7.885001 6.156769 18.521965 -1.2820096 -2.553892 0.534155 0.88406426 2.3684988 7.016126 3.7760878 2.968381 -9.791392 -1.3847842 3.9664366 4.203979 5.9648843 -4.1311707 0.6467062 -1.3496338 2.5939057 3.2238386 -6.8778577 -2.6972053 2.7331479 -10.1626215 -2.9874945 1.3328112 -4.467159 1.692584 13.887609 -2.6247811 -4.013401 8.183707 -7.034948 4.328325 -20.160864 -0.7545038 -7.6183934 -0.38643926 -3.5896175 6.7084126 4.696428 6.29378 -5.366776 -7.67279 4.1202297 0.67842156 14.504865 -1.7572341 -8.43762 -1.5128373 0.09428502 0.055592746 4.6397343 -5.7592854 5.5483727 3.313231 1.2547761 -0.89101464 -2.7587633 9.2408 4.8013697 2.6389017 2.3662026 1.0588751 1.8060662 -2.1422112 6.1152267 -9.710631 -6.6941624 -5.2526894 4.7402487 -6.232313 -0.90909874 -7.267646 11.415822 0.11056961 1.6044554 -5.7304707 8.613348 -5.0177245 -6.2759876 -2.6774108 4.8937054 1.6958615 5.8955684 15.052157 -3.3337781 -8.186799 8.145378 -4.305407 -2.804873 -2.5828366 -6.9618587 -1.5280235 10.72472 3.7978578 4.431296 -4.4089794 6.450046 4.7471557 10.57378 4.557183 8.486849 -4.475716 8.583232 -10.009997 -0.9615626 4.935816 4.38212 7.3345356	1-[(9Z)-hexadecenyl]-2-acetyl-sn-glycero-3-phosphocholine is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as (9Z)-hexadecenyl. It has a role as a mouse metabolite.
118796873	-3.9638717 9.712133 8.004054 -16.68781 -3.9881854 -32.685234 3.4875057 5.693039 5.394743 5.479866 9.715006 -13.877838 -6.152981 -4.357696 -1.5796006 -10.6944895 -1.9541178 -10.223444 -26.799757 14.436988 -21.279099 -24.98473 -17.43409 -17.354979 -11.868477 5.8750434 13.277525 12.056758 -3.916385 -17.619637 2.3052716 -13.984588 1.7462374 18.267603 20.48837 8.28746 -5.538156 16.314728 2.618947 17.820515 -12.12511 -0.2908159 -4.3159533 -0.8102057 -16.780075 -0.5859732 0.04556437 10.845492 -7.146483 27.940426 20.949217 0.12312722 12.644172 10.46071 24.806252 -2.9636004 5.8512764 11.308142 -5.6728005 -3.8505907 4.4773836 -11.227625 11.498566 10.540631 -15.160773 9.518133 14.604754 5.73803 3.5297112 -6.491761 2.048606 13.648934 -24.160147 1.6706773 -11.774326 -6.4523516 -25.889318 5.2653565 0.24394858 12.952301 -23.523136 -15.553624 -11.274032 9.787372 13.499506 -11.007421 7.127085 14.056284 14.341837 1.6872528 -4.239153 2.9972107 -3.1728742 13.351346 -7.388027 0.53894806 11.279955 0.8549919 -7.5497756 -0.07085628 14.085887 2.5074024 -19.347832 -8.112282 3.5419402 -3.6217475 -8.243412 -2.555751 -0.8850424 16.00535 -16.914762 -3.714295 -7.9225388 3.4130518 16.643715 -11.418876 0.67531025 11.959932 13.831565 15.636939 16.253511 0.42122564 -15.690305 -6.3880577 12.829757 -28.711773 32.840942 25.552734 -11.309885 10.88612 17.008442 5.802748 -24.696909 27.207577 25.62644 1.1742316 0.6644072 -6.3463926 36.56823 9.613043 -8.280186 -5.7773514 6.4134736 17.203976 33.36133 -24.415777 -5.6436257 22.886547 -17.939463 -0.07283561 7.537981 4.3598814 -18.401714 6.997745 2.5851429 1.3325846 26.791716 13.45364 28.754688 -7.6432133 -33.300735 2.4878347 -13.620608 -13.331292 8.258591 -16.210394 37.85569 13.941993 -22.852968 3.958553 4.5190945 20.191801 9.219985 0.7960092 -3.368898 -8.872727 30.854258 28.103508 -17.079498 -25.012192 3.60017 1.4529309 -15.432632 9.210022 7.343429 -0.041900918 -4.956746 -1.6582148 9.929156 11.015868 18.72542 18.44937 5.394835 -1.6462529 -5.9592924 5.9273896 6.9347434 7.068239 4.921004 0.14810798 -10.81205 -5.4952717 8.915661 22.828968 1.6596605 -4.859008 9.319491 6.4433603 6.6462436 13.609695 1.4526181 -6.571854 -6.7135625 -5.1279273 -0.9228531 13.399767 -15.385587 -1.9867884 10.818242 -1.2287697 0.18152192 7.894485 -10.989769 13.090804 -19.744843 -7.0461226 -11.087407 8.280663 -9.295993 15.323267 -0.71993995 7.652505 -12.984356 -5.2955866 6.2845635 2.8851168 16.803331 -2.6375806 -14.648719 -1.1742278 6.5805 3.4980521 -1.4564058 -8.512421 12.604543 -4.2446017 -0.6949011 -4.5617437 -12.176636 2.7215395 15.821754 8.829184 -4.9348516 12.260384 -1.8441219 6.2892323 12.467413 -18.46648 1.2395862 2.7330794 -0.76292276 -14.28876 1.2949412 -2.067145 4.989461 0.8580066 9.4079895 12.655742 22.483604 -10.304791 -1.4321201 -0.24412465 9.445229 11.220272 25.870028 9.003928 -0.117357224 -4.3776426 0.8920183 4.0186424 -9.876422 0.78357565 -1.1969111 4.7165823 20.835836 -6.670506 -4.819918 -1.0588795 16.22472 0.22692275 26.810278 -6.2176075 24.67565 -11.439682 -0.42918473 -27.04905 -4.824118 -2.5517225 17.685856 7.214694	N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-) is a peptide anion obtained from N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine; major structure at pH 7.3. It is a conjugate base of a N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine.
53361772	-0.7645752 10.548929 2.7395718 0.87029433 0.95379186 -22.71393 -0.25499374 -1.164767 12.461808 5.0942893 -1.8306555 -6.940486 -12.7535305 9.346842 4.815284 -1.102493 6.635337 -8.859713 -28.903812 13.800377 -6.6142125 -16.540438 -12.256627 -4.8734303 -11.585932 4.738267 1.0634111 6.8265514 2.1665242 -5.369829 2.8227518 -1.030446 4.0591416 11.391485 21.679276 -2.1620548 -7.57881 10.703211 1.4611855 -0.68234646 -14.4276705 3.6390767 -1.4299197 2.43222 -3.8782165 0.4375 -1.803319 7.8197064 -1.8368392 23.791058 7.150931 -4.529276 10.755594 -0.14708364 16.041716 1.1324141 -5.3403335 10.736685 -5.33265 -3.6585846 4.110686 -8.479586 1.1719162 8.305965 -7.183049 -1.4978781 3.7918718 6.5167694 -3.0062962 -8.266405 0.8066999 7.047457 -10.952752 4.0402236 1.1526251 -7.7721434 -17.45255 14.329475 -0.21441674 3.3964288 -9.996538 -8.630757 -5.339077 4.6307178 5.529337 -3.0213962 10.590655 1.6621839 10.004746 -5.095133 -0.34631097 -1.8082258 -2.3965628 2.5803843 -2.3120947 -5.5664997 8.316176 2.992536 0.029563084 -4.2618694 12.09711 -1.0870912 -15.463537 0.19212204 12.958153 4.5071697 -0.021459803 2.3406076 1.3254187 4.404139 -8.188141 6.76223 6.206146 -2.284351 18.749527 -12.171041 -3.7880197 5.7650123 12.003946 9.288491 10.125445 2.7397425 -16.118368 -2.9785147 5.816162 -21.325113 18.690126 8.285653 -15.779013 8.110597 0.93188167 3.916801 -12.5701685 17.499783 25.616573 4.583831 7.464011 -3.9779158 14.532888 14.616501 -8.474247 0.060643796 4.86053 3.620003 24.268131 -5.0882087 -10.653926 19.564451 -14.884514 3.8380737 11.863495 5.2710896 -8.992454 2.9854708 -1.240055 8.1207075 22.567013 10.913245 19.79238 -5.359172 -19.481907 0.371109 -9.597143 0.28800988 5.225135 -3.4465349 32.819317 7.816939 -10.591099 -1.8935113 8.277823 11.576723 9.259344 -4.104474 -2.3436005 2.1161382 11.910326 12.520314 -2.589523 -1.2051767 -13.623661 2.6165009 -10.949701 -1.5843122 2.344029 -4.6354923 6.1163607 -12.213054 4.914517 -1.7044189 6.8847666 6.0470133 2.2010348 7.2683954 -0.5937736 9.980515 1.1303767 1.2364011 2.2249618 2.555455 2.2320068 -2.3537061 7.2036314 13.531011 7.7555056 -0.7029281 -3.674014 0.9842648 -0.029641844 9.791738 2.919674 -1.4349556 -9.517186 -4.0149827 -5.738468 9.700169 -1.0928773 0.7320565 4.3189154 -7.97437 -2.4713717 -4.7780676 1.1413758 11.291527 -4.4599576 -13.279478 -12.745902 0.33226353 5.700173 5.0174737 0.82490736 2.8130977 4.1982923 4.441749 -3.3349323 2.6289666 13.736541 -0.3287465 -13.343203 -6.430816 -5.4486804 -3.9312813 -1.3290727 -0.22713393 8.593271 2.4065468 0.2862052 -7.6674576 -1.9682044 -3.0422323 3.351156 2.9620335 -7.772362 7.936927 9.176717 11.047173 -0.39970845 -18.926414 -6.1113844 4.926338 -9.221132 -5.664656 2.5525365 -1.5161031 3.1290731 -5.587747 9.577994 5.9692492 10.508686 -0.6812626 0.281533 1.5629344 -0.038611077 -1.012882 17.29407 15.285145 -0.6711401 -8.878871 7.4996314 6.8444495 3.083632 -6.6282153 2.9635296 -0.39237082 10.12942 -11.821293 -7.4621606 -4.478821 12.085605 3.7565815 3.2196443 -8.355137 19.78819 -1.0477233 4.492797 -16.719545 -0.9247534 -4.5955424 7.8280244 3.740777	3''-deamino-3''-hydroxykanamycin X is a kanamycin that is kanamycin X in which the 3''-amino group has been replaced by a hydroxy group. It derives from a kanamycin X. It is a conjugate acid of a 3''-deamino-3''-hydroxykanamycin X(2+).
122198198	-2.1982243 1.6189163 -0.42928267 -1.8066266 -0.43005082 -5.140294 -5.1801214 1.6483548 -2.1025708 3.4669843 6.683832 -5.003363 0.98560125 8.080431 4.685125 -2.6551864 2.3748782 -0.6809913 -7.7996483 4.64362 -4.483079 -1.1970494 -0.5240866 -5.3854775 -1.4553511 -2.1318004 -0.41137183 6.479537 -4.484973 -0.3808112 -0.84355056 -2.0551214 0.44875753 3.0719187 1.0589118 2.8389924 -0.29893294 3.8927212 -0.687299 -1.6885113 0.03445351 -0.1293506 1.1564211 -1.1869974 -0.07464638 -4.1963525 5.29788 -4.5689163 -1.4254603 4.325557 4.6307554 -0.5885864 4.802909 4.588125 -0.8952028 1.8949865 -4.3322773 -0.71372354 -3.107288 -1.0421016 -1.1375114 -0.81329966 -3.6689422 3.4231205 -0.7933573 -0.3624168 0.86375767 -1.3426033 2.9344492 1.1169927 2.2937288 -0.9103247 -0.059458636 1.4339098 -2.4650464 -1.7785518 -6.7709575 7.446463 6.043692 6.1885624 0.07238588 -2.8349993 -0.4310716 0.5895436 0.41821814 -0.7069087 -3.371424 -0.45597452 6.8182135 -0.88427967 -1.8509375 -0.71199733 -0.5406879 0.9599773 1.4481083 0.585286 4.1716137 -2.1260793 -2.0310845 1.4094129 -1.5104738 -2.14611 -5.5037665 -1.1635376 0.1808585 2.0850837 0.13534234 -6.0344973 2.8680842 1.1771324 -5.1626816 -1.6815046 -3.4275036 -1.4576745 2.5046186 -0.53004265 0.8926083 -0.18102857 0.756385 5.124115 4.416977 -0.15070096 -3.0980022 -3.026966 5.224547 -5.8956523 3.7435448 1.5753996 -1.3206584 0.61596763 2.445206 -2.377066 -4.433508 1.9476703 3.8227057 1.7310593 1.9583389 -2.8146703 3.1086793 3.7901566 -4.724255 -0.48064125 -1.145112 1.2619162 7.831511 -4.3766513 -1.4930449 2.097985 -3.5406694 1.9850998 4.2171493 -2.7082896 -5.608973 0.24271852 0.63746977 2.278938 1.9176112 1.298597 3.1485748 -2.7633607 -3.0892997 1.1971852 -2.6451118 0.21578641 5.0042696 -2.2331524 3.948289 2.7748187 -2.4360952 -1.0306624 2.7509522 1.249197 2.8958528 -2.1136608 1.7011994 -0.7219995 5.6863675 2.790208 -2.625398 -0.35932472 3.3977702 2.943554 -2.8379905 -1.2784373 4.4321084 -0.3808552 -4.3919673 1.5365564 0.9856565 1.7677245 3.9107478 1.2008808 1.589127 0.51485056 -2.976056 -0.59522784 3.611979 -0.6556184 0.9526274 -0.5782074 -1.2534734 -6.0694327 4.4965796 3.298253 0.18403912 0.26442906 -1.4624792 -1.1290374 2.8395908 3.8949387 -3.8254516 3.2166703 -0.6256114 -1.039262 3.2917943 -0.5791527 -0.6328019 -0.29658097 0.090045065 -1.2506958 0.74273336 -2.1850984 -4.8870363 1.7547346 -5.5063906 -1.2475984 3.7578876 0.20399709 0.22400847 -1.3154864 0.7725486 6.0577726 2.0119743 -2.119477 0.09073734 0.28035414 1.1732138 0.003549844 -1.8071772 -1.3595407 1.2728237 -2.759376 0.7539791 -2.3314574 -0.21836373 0.24056976 3.8646052 -1.7844704 -2.4921541 1.616468 -0.92037064 4.259469 4.0270367 -1.0315384 -2.8572283 -1.6991454 1.5751257 -5.0725675 0.5933247 -3.5829263 0.3105866 -2.8431036 -2.0105076 0.5282438 -3.88803 -1.1818948 -0.9271747 2.34095 0.46297538 4.496851 -0.08721644 -2.9564433 0.95993173 7.154585 7.0162635 -2.3618774 3.6036723 3.7377627 3.9132059 -2.4844143 -7.97228 -4.606772 -7.188964 5.0640216 6.342342 -4.129048 4.2182174 -1.6895244 5.956947 0.9290583 4.172323 0.40461624 6.6628065 -0.9275655 1.9396651 -1.2263765 -0.7177428 -0.3411429 2.2728977 4.2680235	Eugenol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of eugenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a eugenol sulfate.
9920500	-0.9811429 1.911092 -1.0605007 -3.3825502 0.14088733 -3.8846288 0.3086996 2.497073 -1.4043466 1.5481806 2.1238425 -4.184554 0.39610764 -2.2621143 -0.8905313 -2.325989 -0.82377476 -1.0424297 -5.0929055 2.3015673 -3.2902744 -4.31921 -2.252472 -4.789511 -1.168778 1.9611218 2.119876 1.661032 -1.9189723 -4.096886 -0.0044171577 -1.5791272 1.163498 3.5566235 1.9866159 3.3333442 -1.0617043 3.884705 0.7658229 4.284215 -1.5311826 0.042742968 -0.88930964 -0.8558822 -4.299935 0.71164757 -0.7572873 1.5267942 -1.7106389 3.4774354 2.6095195 0.85138446 0.7550465 2.355067 3.077145 -0.8420837 1.4187261 0.6728633 0.37073728 -1.9188182 -0.21162832 -2.4452448 3.5282946 3.53159 -2.5243843 2.2561603 2.299639 0.88238776 -0.2497306 1.0444164 1.2059385 1.829481 -4.0180235 0.65995115 -1.8623974 -0.62077177 -2.3650744 0.6108538 0.7270161 2.2973886 -4.5856724 -2.525137 -1.2019178 2.8196337 2.6423233 -2.3910155 -0.07311076 1.7560056 3.3379931 -0.33148712 -0.8225516 1.1571819 0.30789077 3.054936 -0.40400237 0.392743 1.3249053 -1.2534863 -0.9571579 0.8500901 2.4270866 1.4091424 -2.061016 -1.5234642 -1.3968726 -0.49637026 -1.4855624 0.29226723 -0.20055898 2.788417 -2.4736516 -0.7399405 -3.5528543 -0.07869835 1.2236346 -1.7095271 1.212602 2.6229205 1.2491319 4.0781064 1.4212044 0.72138804 -2.8519228 -0.73243946 0.7070297 -3.204804 4.43847 4.164609 -1.2158345 1.5807399 4.3868365 0.6869203 -3.3857057 3.2327302 3.532376 -0.74145776 -0.9252358 0.4735909 8.070156 0.59321976 -0.9164059 -0.4568131 0.49477345 3.5339274 5.1755004 -6.445524 -2.1106265 3.832975 -3.1602483 0.82207525 1.0735772 -0.5557545 -2.9151719 2.3001516 -0.17515227 0.65847933 4.8259 3.0075152 4.177801 -1.2914573 -4.5920625 -0.009320639 -1.7976762 -3.0172768 1.7725666 -2.8542142 4.880163 3.0799122 -3.2297788 0.7341598 -0.024268791 2.859272 1.285109 0.5682753 -0.35395706 -1.3845574 7.2217207 4.5217957 -4.807287 -5.8027143 2.3911362 -1.4063535 -3.54229 1.1742642 3.2458928 2.7291145 -1.6424339 -0.4031803 2.1787546 1.8810407 3.1642728 3.866097 1.068914 -1.883614 -1.1363415 1.0645108 1.4763898 1.7559292 1.3913759 -1.0054947 -3.6580753 -1.2077258 1.025234 2.4624717 -0.62822396 -1.5299876 2.200774 0.6608665 1.827532 1.8626913 0.2353969 0.5942984 0.39832458 -1.4853727 1.715017 1.3139073 -3.1474495 -0.35585904 3.0009704 0.25717378 -0.72931856 3.4143944 -3.1332524 2.6014264 -5.4241686 0.7583227 -2.5618377 2.2034883 -2.8556623 2.8485868 -0.73220897 2.3061285 -3.7971978 -2.6002126 1.2518151 1.2292703 2.1972015 -0.37750986 -1.0929177 -0.79093546 1.2957919 1.0222436 0.5014464 -0.5402503 0.64425194 -1.6991243 0.07506262 -1.4855934 -2.1942728 1.1449405 3.9331222 1.115486 -0.33945218 1.7474148 -1.9291668 -0.02835922 3.3268375 -3.098563 0.40406856 -0.30268437 0.033620015 -3.801487 -0.7271801 -0.87758553 1.2047796 0.5110491 2.8342712 1.4723266 3.6762738 -2.3761663 -1.909226 -0.051929764 2.4338777 2.7205818 2.95057 0.065731704 -1.4036304 -0.6650351 0.44191277 -0.7366298 -3.6591537 -0.024857074 0.6180531 0.3556255 3.9973783 -1.4039892 0.69837457 0.9387517 2.7768524 -0.25731963 5.9317045 -1.6572199 2.799298 -1.1292728 -0.73656356 -5.0075836 1.0976115 0.6460489 3.1395514 2.0853834	N(5)-acetylornithine is an ornithine derivative in which one of the amino hydrogens on the side-chain of ornithine has been replaced by an acetyl group. It is a tautomer of a N(5)-acetylornithine zwitterion.
72193746	8.217683 20.782534 6.779981 -9.56971 5.759737 -26.34115 -4.0677915 17.378706 4.855241 13.771551 16.731493 -15.008874 -3.038397 6.032526 4.4988966 -12.352368 4.28465 -0.96740985 -31.831154 12.618643 -23.998672 -20.476257 -19.29017 -18.51485 -17.241272 8.776522 5.721832 18.138203 -8.963053 -17.06918 -2.3504918 -5.086068 1.7848601 17.17182 19.56696 9.151304 3.587649 21.191711 -1.1240128 8.360134 -15.404078 -1.278225 -3.3946452 -7.842568 -19.53993 1.9889526 7.737215 0.23768839 -5.035541 8.896299 24.202318 -0.32956553 14.940872 11.640917 20.011202 -5.8640285 4.783131 -2.284502 -9.712145 -12.1875305 6.6068044 -13.8668585 10.125285 13.782345 -2.7397265 -0.57199395 9.2725935 0.9135826 6.0404344 1.5519094 1.5891266 9.124464 -20.91239 7.4462266 -4.2912674 1.8948735 -19.071297 7.0172276 6.0939736 6.935551 -10.425851 -13.3105545 -1.9750232 7.386215 3.7335513 -3.967194 13.083269 11.171366 16.46377 -7.651181 -4.8156033 0.6686763 5.591564 3.5917187 -8.443807 1.4882092 14.995121 -2.2657943 5.0171566 3.6102326 11.136176 8.694064 -11.975757 -3.7304983 -4.6480083 -3.4335442 -0.49034232 -2.1504784 8.024742 22.72686 -19.642012 -5.0624104 -13.868432 -1.7611233 16.21701 -0.11175198 -2.0104322 0.1875779 14.694548 13.784946 21.342657 -3.126171 -26.61467 -1.5647638 10.975753 -24.124392 29.664566 18.530994 -2.6553295 20.293524 15.178484 -0.9566353 -18.370302 18.626945 25.216768 1.1337074 7.937335 -0.5264185 30.306164 13.871742 -1.8577733 -6.8514524 3.701158 18.900066 29.28595 -25.022835 -3.826723 27.348427 -22.1234 3.5147798 15.285753 1.6869054 -24.722816 1.0937124 -5.517297 5.251302 20.428562 21.903948 24.190805 -10.136141 -16.524057 3.5981047 -20.348358 -13.001167 10.150788 -14.153929 28.52269 12.186568 -19.679226 0.7465561 7.0027966 13.7828865 11.494652 -7.08372 1.3313173 -7.327219 25.817577 11.812658 -0.2635138 -9.918727 3.5539885 -0.87460536 -9.001458 -2.2710483 12.515399 0.8343825 -4.656735 -1.5713573 5.2402186 2.3610625 16.58993 16.409199 1.3728497 -2.710454 -9.604772 4.9538116 3.5438561 -1.8821353 -2.8105798 -2.758896 -11.82298 -11.232262 12.138095 19.429035 3.165446 2.3985255 3.5078096 -2.1306639 14.5524235 14.694517 2.533364 2.5644717 -0.104299285 2.5019398 -0.5893253 9.770063 -6.9026246 5.789258 14.694847 -0.54149544 -2.4872289 -6.835301 -9.642673 8.785545 -20.520092 -11.0025835 -3.965897 1.377896 -1.3023043 -0.7881512 -1.7189949 13.906731 -7.3286395 -8.168421 3.7332382 1.429469 21.194872 -5.3776608 -2.467904 -4.430451 8.941554 -0.17328945 -1.4437052 -8.582623 15.635648 -1.6004676 2.6571567 -5.4512687 -4.6533165 -0.559911 16.591076 8.585763 5.2702627 1.2035425 -3.52068 7.864179 7.5914516 -20.378633 -5.1806126 -4.8296976 0.55148375 -10.380205 -1.1988472 -4.225769 7.7437334 -2.7159674 5.353631 2.900586 12.00291 -7.9260507 -0.9444593 6.888706 15.954843 1.3422563 24.235437 6.366649 -0.32628614 -14.744436 -0.18748897 2.5954297 0.75302076 -6.951858 -9.144333 -0.57250226 16.058178 -8.615199 -0.1498571 -7.850507 8.919494 -5.47098 20.17896 1.4625745 16.464468 -7.9088416 3.6742191 -20.103449 -3.1602767 9.303061 8.432449 9.287025	(S)-3-hydroxyoctanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxyoctanedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxyoctanedioyl-CoA.
92794	-1.2420298 8.345606 -0.288069 -2.1729116 1.2329979 -16.57726 -3.9665809 1.631463 3.6707203 2.9083052 5.2369637 -8.38436 -3.3726218 12.667234 6.742445 -0.9699129 6.752949 -2.4156709 -19.377527 9.222273 -5.2435555 -11.409032 -5.237575 -7.669616 -3.1065068 1.5888302 0.8042262 10.035447 -1.1122723 -3.716167 0.94818985 -1.3415939 5.7535596 7.479909 7.820192 2.2721498 -0.614567 5.5323358 -0.02967015 -3.099661 -7.0751534 3.9704566 0.78459036 -4.6256504 0.35794783 -3.8554618 6.8380637 -1.2281433 0.6313839 13.236097 8.173922 -1.061549 7.0022135 2.6444817 4.2350526 2.650583 -7.4396105 -0.0092407465 -4.200667 -1.3022294 -0.45646927 -3.7420733 -3.3622153 3.4258235 -2.754664 -1.788183 2.3698015 4.140335 -2.5540147 -0.42442006 2.7830513 2.79997 -2.6409953 2.8470063 0.009918511 -6.648823 -12.823126 13.611529 6.1984415 6.1587157 -0.8046174 -7.298599 -1.4533863 0.14288329 1.9152359 -2.5823665 3.3197958 -3.1827044 11.106346 -5.711121 -0.93317646 -6.517467 -1.8700426 1.4398909 0.5497875 -0.6690666 4.4675884 2.5269475 -5.097928 -1.5603067 3.2475471 -7.80558 -12.672453 -1.7966201 10.028785 4.446339 -1.5135933 -3.2778053 2.6089606 1.164274 -6.3125515 -0.370957 0.29222095 -2.7542708 13.701116 -8.694019 -0.22605671 -0.15303633 6.703456 9.146395 7.4143634 1.3143619 -9.925244 -3.726168 10.53751 -14.809324 10.914233 7.9876375 -8.536092 5.6412334 1.9548959 2.7593198 -11.410221 5.533425 18.653557 7.606866 1.8814657 -4.095595 7.731218 12.604038 -5.8216047 -0.80881953 1.4701235 6.3158894 17.558489 -7.8926883 -5.4961414 6.759128 -11.3859415 2.9616086 12.286421 -2.0936687 -16.40369 3.5365605 -3.0194364 3.5525775 12.682626 3.766765 6.3660693 -9.851366 -9.282489 1.318126 -4.8247614 -3.6493058 8.028789 -3.13288 21.73433 6.619031 -6.4711294 -5.9463663 1.246125 5.507585 9.414477 -3.7452981 0.029249795 -1.4831512 7.4495845 5.1232057 -4.1664777 4.6927166 -0.8564512 -0.12011014 -13.099121 -3.3587196 3.6786878 -3.2768664 -2.7969868 -2.3624218 0.33815128 0.2704333 6.671416 0.5236265 1.86536 3.2663536 -6.6120467 2.3303623 5.6457534 -1.3249009 -0.604791 0.08109011 3.0714893 -9.432312 4.718952 8.67917 3.286855 0.05318576 -3.537715 -2.012041 4.6550837 5.018565 0.36468178 4.414462 -2.9411595 -3.6101975 1.4742683 4.9781923 -1.2286426 2.7072022 1.0308663 -6.4087586 2.4417062 -9.791317 -5.291719 2.2370267 -6.3657737 -6.3766327 1.1262809 -1.6020633 3.402851 -1.9572942 4.4470677 8.143164 5.551379 -0.67743486 -5.3623776 -0.7523886 2.0940974 0.80148625 -5.009918 -6.190332 -1.9433637 -7.727503 -6.43057 -0.3303914 4.483536 -1.1614153 2.7095158 -2.9076612 -2.9454403 -0.5107076 3.4679801 8.8749075 -0.90408385 3.1902916 -0.3552577 3.8160942 3.7892444 -11.473678 -3.162173 -3.151456 -5.102027 -6.8530536 -3.5508657 2.9060805 -7.399335 -2.1279063 2.8792634 1.879406 4.254254 3.692264 3.4742298 -2.0567842 0.22297634 9.428055 14.706489 4.193259 3.7602754 1.6130769 3.9390714 1.9654996 -9.306257 -8.588578 -4.4245906 6.506623 8.94878 -8.984368 -0.93785715 -3.0583935 13.54281 3.237175 0.95138675 -1.6637491 15.053925 -1.2878351 3.5070372 -11.127395 3.047522 -4.890959 4.9171643 6.7610984	Naringenin 7-O-beta-D-glucoside is a flavanone 7-O-beta-D-glucoside that is (S)-naringenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite, a hypoglycemic agent, an antilipemic drug and an antibacterial agent. It is a flavanone 7-O-beta-D-glucoside, a dihydroxyflavanone, a monosaccharide derivative, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
72193765	11.100193 23.178417 8.213751 -12.470746 6.1405935 -26.183119 -8.322756 17.759737 -0.8113988 17.721474 24.86988 -17.207264 2.349392 7.0721025 6.400597 -13.516832 7.3128195 4.522238 -37.170418 11.854348 -21.736814 -18.462996 -17.127575 -24.239012 -19.91405 12.119228 5.6040764 25.295462 -12.336862 -18.925634 -0.8571265 -5.7707677 0.18197438 18.445217 27.738527 13.038129 2.7004428 25.94859 -0.91851115 9.100956 -11.777785 -8.376246 -5.1258335 -9.430412 -22.422947 3.5371995 7.077558 0.8053493 -5.715297 9.543582 27.668444 2.4041283 18.340832 14.026708 19.811712 -11.143781 1.867714 -1.7568163 -8.089169 -14.740532 5.3719044 -17.785742 7.635969 21.774475 1.3173728 0.43980846 7.8448935 0.6727547 8.942381 -4.830573 2.7994523 4.827488 -22.458166 9.456731 -3.4555857 4.677994 -20.140982 12.9402275 9.266864 7.078567 -12.351649 -10.014124 0.2802 14.566991 3.5904098 -2.6699119 11.576893 8.36468 23.59864 -14.5676565 -1.9788986 2.9526427 12.5249195 0.549757 -9.071503 -1.3248338 14.709351 -1.4939806 8.282125 8.115686 12.995641 10.705653 -13.977663 -1.5799258 -8.74171 1.8911012 1.8983092 -1.9515243 11.709818 26.570038 -21.643795 -1.8669564 -19.72899 -5.979168 14.998888 1.0023179 -8.023895 4.9526467 19.133537 20.052711 29.614027 -2.1459904 -22.39503 -0.11484863 17.333933 -36.988316 33.45916 24.913256 -4.487838 27.229784 20.166222 -7.1642084 -19.821716 20.001986 29.116043 -1.5263658 11.439474 -0.069789484 33.959698 17.249174 -3.445839 -5.1829877 5.8043547 19.10122 32.224094 -33.51606 -7.7227817 33.39045 -27.864037 1.3699558 13.759709 0.3778919 -27.939125 3.3454332 -7.6708837 6.159338 17.289938 26.147802 32.436367 -12.272251 -20.689728 6.8998475 -21.447792 -15.076618 16.570717 -10.552415 27.212198 19.696934 -20.88149 3.8511164 8.294775 18.12774 9.270778 -4.781824 0.3068109 -5.9013996 31.380028 11.315415 -5.6027555 -11.54725 1.9493135 1.3543557 -9.853549 -3.2152846 16.43929 2.9607577 -5.340929 -3.930744 6.5865006 5.2355137 14.508179 21.341227 1.5789771 -3.9246087 -5.532636 8.159578 6.288317 -0.46892405 1.8859533 0.7438384 -10.693175 -9.544484 12.877601 17.27673 4.309472 -1.344493 3.4651928 -5.558968 14.641553 11.040597 -2.051175 4.31272 5.60344 -4.3008633 1.3787825 7.209145 -4.9618974 3.0259836 17.846935 -3.3775265 -5.1921444 -0.8212213 -13.526873 10.046469 -28.67971 -6.5757084 -8.976067 -2.1034684 -2.4680572 2.9010468 0.4851361 14.433891 -6.897638 -10.147181 2.8528297 1.2673591 25.595718 -7.168371 -6.6340833 -7.385221 5.3413587 -2.1155353 0.7098276 -9.141169 12.780402 3.7580307 2.866931 -6.397106 -6.4909544 8.696176 18.97633 7.2132626 5.4332805 1.762017 -0.04739715 4.1888 11.6713915 -22.825867 -10.685483 -8.506816 1.6019394 -11.444061 -5.5630183 -6.4830317 9.482194 -2.5739686 9.519469 0.21826333 15.899356 -8.108033 -4.180003 3.228131 14.077479 1.2454402 19.429497 14.578545 -1.6726338 -12.574497 7.0457363 -0.4306159 -2.6787229 -3.5908566 -12.4514885 0.45096648 18.743847 -2.4137368 0.8586966 -10.595277 12.429078 1.9515946 20.272953 2.6939702 17.21163 -6.4061155 7.5280137 -17.507505 0.122163676 9.980888 6.6302705 9.404352	(2E,11Z,14Z)-icosatrienoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z)-icosatrienoyl-CoA.
64971	7.5840096 4.932496 -1.0991721 -3.9578712 -7.0478244 -4.047902 -4.2759275 -2.3784277 3.235431 11.51787 9.774169 -8.751481 -3.5312896 13.549569 3.2091126 0.73360467 18.728636 -4.9032917 -9.99139 6.070655 -4.784483 -14.685248 -11.596129 0.14979178 -11.703019 2.6156163 0.28267163 19.224447 0.6706023 -7.8513618 2.9141517 4.0732226 -2.6479027 6.81463 14.197257 -1.836174 -1.8547114 7.239383 -5.347662 0.4796822 -8.862985 5.7038665 18.96139 -3.4914188 -2.2278395 -2.0532691 1.2505502 -1.6903869 -4.107891 5.5459075 8.106567 -8.09377 5.2945595 0.046358354 4.208426 13.194696 -0.84840065 12.460063 -1.2138135 -0.6050704 10.284306 -9.778741 -3.554954 17.858389 -5.947953 -2.6794987 3.5547307 3.6717412 5.2066298 -5.3621025 -7.7525773 2.395763 -10.828353 -2.2858865 6.3649883 -7.0197845 -1.3804564 12.507918 4.7878532 5.126371 -6.17015 -2.8159442 -2.0851216 10.425248 4.3681393 -8.453257 4.8573084 -5.6823797 13.604871 -2.7705538 6.5104485 -1.5802339 -5.556866 5.1234407 -2.236806 6.4100137 -0.72867197 3.1088443 -7.3698525 -4.360785 4.0688024 -13.5809 -9.596662 1.9873784 6.75922 7.7720466 -11.283938 -11.948025 -5.9241304 12.887398 -9.886803 6.8917823 5.5482674 -0.12773716 9.441319 -9.195196 0.2817037 -1.8533949 7.696363 11.172547 2.6648293 6.215806 -4.584492 -4.148664 11.384205 -15.034431 12.180786 3.977698 -5.3788295 10.289408 0.93485874 2.3747854 -15.394214 4.7429986 12.06857 5.881035 5.046168 4.1389036 15.613473 8.5811205 -10.038261 -0.103021435 2.3987978 7.0643816 1.4890448 -11.0168 -8.7225065 6.986118 -6.458454 0.33613634 -8.943563 -1.5810527 -8.007942 4.905951 9.952542 -1.9280281 6.5422487 7.284067 11.340927 -5.1238914 -7.4682827 3.0791593 -7.796617 -5.506773 -18.757898 -0.45965683 13.092706 3.1459365 -7.952941 -4.174221 1.1376812 6.949809 1.3386835 1.8358082 -4.3186936 -5.014423 -0.0016745478 10.839028 -3.4451902 2.7138617 -4.994355 6.366331 -9.9312315 0.15836796 8.565973 0.19340079 -8.103407 0.9087873 3.8898568 2.3521783 11.857745 7.28123 7.2483816 -9.575043 5.7573795 1.706495 10.997476 -1.6181551 3.9454594 4.6169577 2.994375 4.513124 6.932125 11.415741 4.70089 4.748817 8.169495 -0.3091888 3.4794192 8.770216 0.35792845 -1.122093 -9.589134 -10.24649 4.9749417 2.5430772 -0.09559799 -6.0493736 3.3861115 4.666265 7.4472375 -3.8653293 -7.459425 0.466634 -0.30270952 -10.703079 -5.1489396 4.4104986 0.51338184 10.721474 -2.481442 0.15525559 5.1990485 -5.2499466 2.8228183 5.9386997 4.5176024 0.03373225 -4.891975 -13.398718 -5.9576545 1.3269262 -6.716771 2.5701287 -9.204973 -3.6631696 -2.1505082 8.635247 -4.9826665 -6.784423 2.3889894 2.0901825 -4.0452294 3.0076303 1.0816294 12.490037 6.969686 -6.0389137 3.3182168 0.92132914 -11.062108 2.1609004 -6.931768 -1.5580978 -6.7566843 -6.3254457 2.711476 -1.58669 7.3783197 -4.907265 -2.75324 -1.2392399 -4.6090875 12.241774 9.317252 -2.4879391 -5.5662384 1.2017323 -4.354524 -8.497565 -14.971341 -4.271494 0.30247244 -0.36683065 -2.7988973 -8.928357 -15.9420185 -1.1632836 12.702772 5.367298 6.7578974 -3.8997607 17.475471 4.7831087 -6.472599 -16.794989 1.6813248 -4.1386185 4.002451 8.548075	Betulinic acid is a pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-carboxy substituents. It is found in the bark and other plant parts of several species of plants including Syzygium claviflorum. It exhibits anti-HIV, antimalarial, antineoplastic and anti-inflammatory properties. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an anti-HIV agent, an antimalarial, an anti-inflammatory agent, an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of a lupane.
132016	3.001908 5.5318985 -2.4151466 0.34500617 -2.8981884 -6.9162974 -3.4083638 -1.4281858 2.1633923 4.938623 1.1826391 -4.7042274 -6.408075 9.803888 -0.43252516 1.9779496 8.330266 -2.4614325 -15.04786 8.373326 -8.36321 -9.2929125 -9.017315 -2.5233245 -8.72399 3.7135603 -0.9930326 10.871353 0.856309 -4.613386 3.8358505 1.2613416 0.23274669 8.282209 15.969039 -2.8797612 -4.2426624 5.0696316 -2.6577542 -1.2012991 -9.057308 3.7005296 4.374413 0.2819624 -2.1362486 -3.6309028 0.7525947 1.5229713 -0.33580005 11.359099 5.1714354 -3.1200526 5.315187 -1.3358091 6.1111913 4.2753944 -1.4906423 6.909052 -5.497092 0.014826745 3.946754 -4.8386955 0.33838537 10.046644 -2.9918363 -0.94012535 3.0205293 6.625174 2.6812415 -6.2290716 -3.9490113 4.711514 -8.488935 -0.8828969 4.0324273 -7.1961007 -8.419605 13.588296 3.9657755 4.9588695 -8.841006 -4.7717786 -0.9235099 8.583603 5.93326 -7.1830773 6.9463983 -4.8645315 13.839684 -7.451011 0.2648306 -1.295565 -2.6780274 2.327986 -5.259096 4.4332685 -0.35480013 0.30073398 1.2051013 -2.7365594 5.81345 -7.623932 -11.627108 0.47500753 11.311394 4.3373866 -3.577128 -4.3707633 -5.30578 9.225631 -6.9797454 1.6627929 3.0265627 -0.8827466 12.409571 -9.518519 0.22356792 2.4728494 9.20103 6.8159523 3.1523824 2.7424176 -9.124126 -2.4884682 8.002337 -16.28512 16.912964 4.4671655 -7.0884337 9.588925 5.100854 1.4537599 -15.004408 12.435733 17.56163 2.47961 8.417378 1.4103819 8.744761 11.737502 -4.2215004 -1.8352438 0.21488726 5.500495 8.210038 -1.1961244 -7.317733 14.421771 -8.643162 2.3742127 0.15981242 3.2279243 -8.554672 2.7043285 0.13982323 -1.510116 13.344629 4.998122 11.514784 -7.317476 -12.497008 0.61057085 -11.244336 -1.6511252 -2.306861 -5.1647677 18.143866 7.10644 -5.985128 -3.270197 1.044652 7.1456404 4.114655 -1.2375743 -3.6078315 -1.6322571 1.0888118 9.71175 -2.3907151 0.71291703 -4.8354893 3.493398 -7.0361686 -0.39040765 5.0277424 -5.1330957 2.5506012 -3.7891216 3.4870553 1.0550629 6.309011 7.0765133 5.032872 -0.3784384 -0.036185533 3.9806042 1.6233739 -0.2972205 1.5723554 4.3833547 4.1530795 -1.725645 6.116949 11.0864 5.181151 5.1975718 -0.8548596 0.13621768 -2.389421 7.2811866 2.4096358 -2.2910063 -2.9328341 -3.2358127 2.1760342 5.815347 2.2271135 -4.8953485 -3.8598711 -1.7852448 3.8445287 -6.2254143 -1.2589452 2.111222 -2.9471343 -8.687674 -7.7943954 -2.28888 0.059144206 3.3526707 -3.4072316 -1.9244459 5.5969296 0.8767696 -0.66333556 2.9921517 6.525184 1.3629061 -3.6845422 -5.9903326 -4.6175737 -6.010483 -4.1198196 2.3932762 -0.94785464 -0.046068728 3.6949358 -0.54679567 -2.6579728 -4.694692 6.5690246 2.3066192 -1.4143146 7.3636303 0.9803054 8.89525 5.1358395 -12.068025 -2.273799 0.7478696 -9.897048 0.79045135 -5.943874 -1.4535669 -4.872919 -3.714191 2.7172968 -0.26770976 10.456387 3.7988367 -0.69929 -3.7710702 -1.4936179 0.20949061 9.807622 -0.53982496 -2.8945742 -6.122133 -0.1007345 -2.8262653 -6.7849646 -7.336094 -0.8400287 3.2161336 3.2514424 -10.351668 -8.386236 -5.200987 10.296195 3.0084538 0.6023385 -6.5473547 14.37854 -1.8863035 0.14043628 -12.911439 0.24178255 -4.787738 -0.49999303 6.3596296	Fluvirucin A1 is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl groups at position 3 and 7 and a 3-amino-3,6-dideoxy-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of an unidentified actinomycete species and exhibits potent inhibitory activity against influenza A virus. It has a role as an antimicrobial agent, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a metabolite. It is an aminoglycoside, a lactam and a macrocycle.
11178236	-1.9018321 7.9752436 -4.6107883 -4.1579986 1.7517017 -2.3860786 -10.055479 4.3496046 -2.6431177 2.7637157 7.0353265 -8.935325 0.77603793 13.470125 3.7529757 -4.7693715 2.4926221 3.7399325 -11.39237 4.6720552 -4.4911537 -1.5777327 -3.7453876 -5.598778 -2.3200345 0.22905302 -3.3054237 8.820539 -3.6184843 -8.115378 0.210457 0.030016758 3.0559292 4.0336933 2.1328375 5.2846727 2.9189491 3.2991865 0.04126562 -2.1179643 -2.0674922 0.8739861 2.2337146 -4.820849 -4.5190954 -2.5817924 9.207564 -6.064057 0.7223817 -0.32387322 7.795318 -1.7278805 4.5925837 4.873159 -3.4162312 -1.4571743 -2.6738298 -7.2221923 -5.4577193 -2.327374 -1.9583938 -1.8745486 -1.1647962 3.5529566 -2.8720498 1.9838282 -1.8339404 0.6627449 -3.2548966 5.405927 0.10191509 1.8433676 -2.9319365 -2.338581 -3.013688 0.34111884 -6.936873 9.109222 8.265939 10.925782 1.2616718 -2.9989011 3.8603795 3.0947974 -3.7732613 0.92300916 3.5303018 -3.2920544 11.808792 -5.000621 -5.8140273 -5.4839935 1.3865802 -1.2378747 -1.3305762 3.1316981 0.30662042 1.1168052 -3.1869397 1.669429 -3.5583687 -4.402288 -6.495815 -2.9793568 3.2853491 1.1557202 3.2443821 -4.9502044 -0.033209458 5.37048 -3.1329327 -4.681383 -7.5374565 -4.7745533 7.8645234 -2.0384963 3.8824441 2.3374867 3.0966103 7.7187138 4.8055005 -2.8220005 -8.769263 1.2563831 8.539475 -10.348881 11.79201 4.6644588 3.152231 4.2846403 8.453297 -0.90044916 -9.278914 3.0625455 11.899687 4.870852 0.38619047 -4.451741 5.408275 9.870031 -3.193228 2.2550385 -1.3081704 3.8657603 9.7386265 -9.053579 -4.3695216 4.739746 -8.905134 1.420525 11.517511 -3.9424229 -14.490104 1.4191391 -2.513448 -1.8935108 5.051046 2.3320239 3.0267787 -9.5330105 -0.6306344 1.4035997 -9.538508 -2.6083941 6.4688516 -6.93132 12.955455 4.78876 -2.0627322 -1.0098848 1.3281225 -2.7798626 8.303517 -2.0310576 2.040914 -4.857652 4.5433826 -0.24036339 -4.742643 -0.10335173 6.3671856 -0.943413 -4.336044 -5.472152 5.374074 -1.3412153 -7.884272 7.936043 -3.3554227 -1.3633689 11.270931 1.6222994 -0.8067006 -2.8308306 -5.150972 -5.147382 -0.7134581 -2.779725 0.4558779 -0.8247006 3.00361 -10.931371 1.2851485 4.373412 0.6203876 5.83043 0.08933776 -3.8649309 8.250645 3.1540504 0.07440123 9.421197 6.164116 6.079307 4.818873 2.2339733 -1.9766603 6.0714507 -1.7857944 -1.4656405 3.6335287 -12.806028 -6.89994 -3.7725754 -9.0159645 -0.44491583 8.192915 -6.303973 3.8322845 -6.8527575 0.56430984 9.576981 3.0549548 -4.5482616 -0.57452446 0.98552966 -1.1712742 1.054357 2.3557394 0.44551986 0.1962019 -10.931952 -8.658847 -0.13704407 1.992567 -3.6611285 9.3709545 0.38083434 -5.185228 0.21633875 4.44056 5.428328 9.083771 -3.0230157 -3.6168365 -0.09865467 4.3958993 -6.786178 -1.1690104 -8.98259 -0.09406586 -4.7902684 -8.109628 4.851596 -2.9465897 -0.59676576 -2.0769324 1.9147553 0.6217747 4.245809 0.96532017 -1.1093521 4.4996133 9.683616 12.8876 -4.08493 4.2975273 2.3848252 -1.3886628 -2.2467701 -6.5600696 -8.302941 -6.732975 7.0142846 7.3774877 -4.0000687 4.0043817 -1.5570536 3.567059 -0.754487 2.7396321 3.979352 7.302124 -4.8563957 5.106735 -6.0325336 1.6650196 3.5612397 0.9082935 5.6037927	Sepantronium bromide is an organic bromide salt consisting of sepantronium cations and bromide anions. It has been found to selectively inhibit survivin (BIRC5) gene promoter activity and to down-regulate survivin in vitro, so leading to induction of apoptosis. It has a role as an antineoplastic agent, a survivin suppressant and an apoptosis inducer. It contains a sepantronium.
12443216	3.857491 6.565703 -4.092152 -0.84736 -2.8495436 -2.6268303 -7.4115434 1.3693616 1.7833858 6.290738 1.6985348 -3.1466498 1.0052054 13.67864 2.1374242 -0.6349201 7.750484 -2.0288363 -7.428169 5.614363 -3.3685675 -6.698777 -7.2865725 -1.5660167 -4.6688485 0.9320972 1.3370793 9.355547 1.0519692 -2.9868371 1.3460555 -1.092161 -0.44022658 4.5645776 6.9910784 -0.18073037 1.5153015 2.6773717 -3.2298517 -0.9885363 -2.752787 2.1602614 8.868708 -0.8927151 0.34482056 -6.7414985 2.0814779 -3.09351 -0.08225511 4.421076 6.6835275 -2.9432313 4.336921 0.75658274 2.6771486 2.924132 -0.9602459 1.0983839 -0.08307199 1.5477525 3.3854938 -3.115246 -4.544655 5.4531546 -0.9192984 -0.11259466 1.2333757 5.2114186 0.85968137 -1.4692475 1.0318089 1.3316215 -1.7611665 -2.4222832 2.4572968 -3.495799 -3.63169 7.6164317 5.721614 4.734931 -2.4660947 -1.632978 4.034759 5.052466 1.3491547 -3.7525043 3.2843256 -4.3728223 9.198011 -4.9738584 -0.4710862 0.84480006 -1.0558637 1.8779528 -2.91101 1.3792317 1.4088774 1.4687682 -2.8045502 -1.0600361 1.3290178 -7.691994 -7.109003 0.67102265 5.2381597 1.6726407 -1.769923 -3.5471797 -0.72210944 0.49139562 -3.508138 1.4058294 1.1866903 -1.2032511 4.538696 -4.661131 -0.17774159 -2.058752 5.574917 4.3429976 2.4532633 0.6268854 -2.5586777 -3.5423346 4.743797 -7.3682632 6.2111087 0.033504605 -2.6473844 5.500328 3.5011473 2.1175199 -7.756595 1.4018432 9.118254 2.8522823 3.0714707 2.298465 4.661584 7.820344 -1.9292587 -1.9487207 -1.4630933 3.6323164 4.136661 -3.2626784 -2.2695277 3.5429275 -6.6135135 -0.054977246 -0.39348328 -2.3093002 -8.52995 3.2324574 2.9398453 -2.7900984 5.2804728 3.7057457 1.151028 -4.466241 -3.9742374 2.378849 -3.7541153 -3.0686564 -2.6474702 -0.5788666 5.317234 2.1502404 -3.501741 -3.408675 -1.6476626 1.9357567 3.1074514 -0.06762252 -0.9239614 -2.0357766 0.090167105 4.8847747 2.0573425 4.9549136 0.5581466 3.7829576 -3.8069324 -2.467825 1.9158375 -3.4880385 -4.853864 0.8008347 2.7401714 1.1635569 4.0655613 2.5227003 0.8633005 -0.72241455 -1.9088345 0.42680603 2.7227728 -2.082764 2.1229005 3.5115833 1.9170222 -5.301115 2.589252 5.637117 0.4727508 1.2470568 1.1628762 -4.1192737 3.4711194 3.704657 2.2282133 2.3746722 -0.9922339 -2.9681413 -0.3843008 2.3094602 -0.05813153 -1.1215386 -0.20738456 -2.7429514 2.0672212 -4.772296 -2.1794708 2.3139403 -2.537047 -5.518016 -0.43003672 -2.0082767 0.16522321 0.10125354 1.3550081 1.1188799 7.306261 -2.938076 1.4095925 1.0095555 2.3234143 0.21821123 0.44801787 -5.347331 -3.8084333 -4.4630013 -4.7015142 -0.14903513 -1.4643799 -1.8130201 1.5701529 1.0374678 -2.3232381 -5.219334 1.6262269 5.317858 -1.0883379 2.5939293 1.6141136 3.733186 5.3205457 -4.840601 0.0458979 -0.3297739 -5.0047398 0.9042541 -4.0098314 -2.8917418 -8.26364 -2.1912696 2.0929275 -1.331678 0.42320278 2.5029438 -1.3569562 -0.21506277 -2.1781666 4.872665 1.9377866 -4.935107 2.0751107 2.71049 1.3299538 -3.0513368 -9.684857 -2.392989 -1.6459744 3.1372945 1.8236854 -6.3921046 -7.324287 -0.3611086 4.6236715 2.802296 -2.1461828 -0.60927033 9.00555 1.5442121 -1.3294744 -8.69932 4.6806703 -3.299696 -2.3744369 6.072697	3beta-hydroxycostunolide is a heterobicyclic compound that is costunolide in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a germacranolide, a secondary allylic alcohol and a heterobicyclic compound. It derives from a costunolide.
134160388	-1.9485716 7.6965294 2.9350276 -0.24384333 1.7583371 -35.776257 0.5592654 5.8367376 15.2325735 8.932213 9.859802 -10.371041 -14.864965 9.505176 12.539937 -12.74721 -0.94116944 -9.607364 -35.270664 18.187223 -19.662283 -19.907 -14.40316 -9.85722 -11.034608 1.2474616 2.6982007 10.232749 -8.2648735 -5.8651786 -4.2791963 -5.5638027 0.79095644 17.775482 20.361965 2.599948 -9.352607 16.97635 -0.47874624 -3.5633194 -13.431638 4.169128 0.96037316 7.5901046 -7.9774256 0.788246 7.085165 1.0252453 -8.930534 28.847834 13.414463 -1.1130083 19.857948 9.655295 15.502107 4.9697866 -12.248171 10.977727 -10.982938 -4.5264077 10.692023 -7.711059 -3.5953007 3.3779066 -14.561864 1.2214237 8.666181 7.1099267 3.7710989 -8.951193 5.1129847 0.054502636 -10.70213 3.3332038 -4.8951483 -13.856623 -29.618656 19.550808 6.9841776 12.419422 -8.163772 -14.557288 -9.121615 5.2602615 4.4186397 -4.910882 2.1016655 10.028295 12.37277 -0.51940405 -0.45396483 0.30226085 -9.23357 7.1723037 -6.5614 -4.0535197 22.95516 -3.9233704 -1.2065204 -1.0259762 2.9156053 0.97051775 -22.596336 3.489647 11.765829 3.5860126 -3.7810073 -8.85848 4.757203 5.1411886 -24.149233 8.099149 7.3822227 -3.6315114 21.820217 -6.0622196 -2.4199386 4.9589357 11.735427 19.25707 21.342129 1.0645458 -20.109243 -15.611287 13.801189 -25.78558 27.373625 6.568695 -12.180501 10.925785 3.4833493 -0.23637703 -11.679271 22.717417 23.92668 5.6810536 18.928518 -9.073958 17.237017 18.47683 -12.9846735 -1.9599752 3.337671 3.5804741 35.78478 -4.899194 -10.505074 24.231693 -10.680009 -1.0777149 15.965954 0.085082866 -3.6032844 -6.557424 2.0654376 10.019516 22.64736 6.9228053 21.573595 -1.4828805 -22.641603 2.4804218 -15.997362 7.209016 8.782203 -10.202416 34.37169 7.7044177 -21.420282 -2.1840656 17.825455 15.878592 13.26112 -3.5582376 -4.0365653 3.0584776 22.264479 22.335741 0.0069557875 -4.546776 -11.898267 16.646742 -15.42525 -0.31800514 1.530304 0.0665119 3.765859 -7.249981 8.254857 1.4530293 12.685997 14.816597 8.182496 14.578183 -4.846984 1.7213333 8.969719 2.0867126 -0.7934239 0.44650578 -7.4621615 -14.33709 15.84369 24.808714 10.357369 4.3049326 -2.6270661 3.1073995 2.7024858 18.227896 -5.933472 -4.7795863 -13.698273 -2.6431835 -3.285554 8.357671 -1.0582409 -6.2795267 0.011652341 -8.203418 -8.238376 -3.6531823 -7.4191866 12.754913 -4.2162843 -19.386885 -9.608065 6.739073 7.260819 7.5815425 -0.78305554 13.684794 4.465988 6.0992007 -0.6333343 1.217872 18.485792 -2.0512338 -19.873291 -8.537296 -0.27633762 -6.343277 -3.0860069 -3.089217 7.118187 4.291842 12.028652 -11.9315195 -6.2081785 -4.444024 2.7618492 7.837402 -3.7051346 7.771116 0.21815251 10.946393 0.32875565 -23.22743 -4.399207 3.5447876 -3.8826823 -8.845993 8.095453 0.38123757 2.2663217 -10.943332 5.417083 12.850257 11.651989 5.7131996 2.893222 -2.0268767 4.491254 12.311515 27.08137 13.324115 4.008211 -11.963439 13.808369 3.6672356 -3.8616726 -8.219042 -3.9452763 6.880983 24.031797 -18.96581 0.46707043 -7.447683 22.184458 6.5195217 18.793215 -12.583086 25.956354 -4.8376846 4.2257924 -19.862581 -7.6213837 -5.501596 17.594751 6.255833	Heparan sulfate alpha-D-glucosaminide 6-sulfate polyanion is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide 6-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an ionic polymer and an organic sulfamate oxoanion.
3197965	3.2641053 7.1505637 -5.3197403 -8.348812 -2.3193145 -3.8057384 -8.242815 6.624965 -6.4357743 6.708952 10.8345 -9.583407 4.1410956 12.444272 4.76985 -5.638655 7.6456532 0.027395006 -12.633165 6.938455 -7.137789 -4.008109 -0.74375343 -9.717372 -3.7288976 -0.23686963 2.008335 11.254627 -5.2364006 -10.796096 0.34204572 2.1462796 3.1669035 12.078174 0.8603838 9.111866 5.0799184 5.0996537 -2.2825003 2.5971894 -2.5587518 4.436346 4.7079725 -5.6080813 -4.263188 -0.63308716 14.167058 -8.522873 -0.13507959 3.901227 9.366135 -1.2020011 6.1531925 4.058893 0.628464 2.2422578 0.53483105 -6.8272815 -5.9666376 -1.6435479 0.2800237 -4.2159333 3.5109105 7.4907045 -6.293161 0.83461493 -0.6513174 1.608321 -1.2486761 3.608749 0.8325219 6.1596932 -8.626279 -0.26635122 -4.972221 0.5772929 -8.322907 4.011611 12.8124275 10.584737 0.87462425 -2.7152562 4.561099 5.2904577 -1.4442321 -1.5418489 4.1193123 1.7030102 12.188787 -4.472922 -7.862328 -6.5491295 0.04404544 4.851099 0.007876851 6.3584423 2.7687025 1.5220279 -4.4342484 3.588386 -2.2627199 -9.368924 -5.617488 -2.5431232 2.8014832 -0.93848735 -2.8442101 -5.6708627 0.82011807 7.9119773 -6.3134913 -5.763417 -11.067283 -6.6297693 3.663322 -4.650635 6.0077357 5.546538 -1.6915704 9.405821 3.5808675 -3.5793493 -4.926094 -2.5909972 9.213746 -12.131827 13.514707 6.9830556 1.3527263 7.387663 10.825948 -0.75548923 -15.046756 5.801383 9.504204 0.68383825 -1.7434754 -2.89825 6.523612 8.027995 -7.6776495 -2.3344932 -2.086276 4.0292373 14.506297 -14.275864 -3.962464 6.8949704 -11.813376 2.8414717 9.052014 -7.5157866 -15.633063 4.658631 -2.4684856 -4.110021 2.3920884 3.8995218 3.3813791 -12.986805 -2.6453784 -1.7843798 -13.519307 -4.5625443 3.0708635 -6.348145 14.61981 10.69615 -3.176142 -2.1995018 0.13349569 -2.3883889 10.822638 1.9124986 5.158271 -7.2982216 9.843901 7.108164 -7.863973 0.65191674 12.82963 -0.0029103905 -3.4590397 -0.18865101 5.5189037 0.4999858 -9.87357 8.331869 -3.705729 1.2198334 13.191321 -1.5611593 -0.49725854 -6.594919 -2.294076 -3.8819466 -0.98388934 -3.336499 0.07299402 -0.60827774 2.4578986 -10.905428 1.848956 3.048121 -3.0243607 2.9311323 0.8588195 -3.124077 9.902617 5.513674 1.9554627 11.66688 5.4664664 8.760518 7.0412393 5.871819 -4.1985135 8.741305 -1.6093465 -2.3604894 4.5575213 -11.676769 -10.505468 -4.6904464 -14.226264 -0.44913304 11.464253 -5.2527323 0.56642175 -4.676775 5.442049 15.074154 -0.43809268 -6.7175703 -0.8266957 4.1139574 -3.2916756 2.3284502 3.81427 -0.62680125 4.720009 -5.7038016 -4.527461 -1.64619 -3.3527694 -2.5079174 6.6802645 2.3960986 -8.8107395 3.566362 2.9765942 11.159953 9.738636 -1.4607747 -8.81833 0.12056528 5.6450706 -3.0912957 2.2723334 -9.6760845 0.58247304 -1.6137668 -9.05769 5.3546286 -7.894444 0.7820601 -1.5380054 1.3258214 1.9797008 6.689243 0.6768737 -1.7420108 4.258744 9.009703 15.12611 -13.221709 1.9236914 6.911439 -1.6650369 -1.8442225 -11.081237 -7.094259 -7.844932 9.244165 5.5269628 -2.644986 5.58422 -0.42515698 5.5439744 -1.2946723 6.7395134 1.1846223 10.990413 -8.059464 0.09648036 -11.330269 0.95580435 10.106152 0.56549776 2.4338696	2-(N-[2-(Benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-thiophen-3-ylacetamide is an organooxygen compound and an organonitrogen compound. It has a role as an anticoronaviral agent. It derives from an alpha-amino acid.
46873831	-1.0648388 1.9169216 -3.0268257 -2.9188101 -1.873142 -3.8677614 -3.4980857 2.5850508 -1.1615825 2.16088 5.5691876 -4.721785 1.9857799 9.012292 5.1476097 -1.8880107 5.6578627 -1.0725703 -9.534527 0.15442905 -1.4226818 -3.999846 0.41321886 -5.423808 1.1445642 -2.5380065 1.0088894 8.978049 -2.5950704 -1.9359406 -1.9966772 -0.8346225 3.4275103 1.481662 1.5362153 4.479008 1.1239272 2.050065 1.0318917 -1.3525027 1.4647448 0.2728405 0.08531054 -7.271332 -0.7033632 -0.31744334 5.6371555 -2.7410052 2.1204276 4.6139216 4.2065444 -1.3789111 3.9373155 5.866499 -0.59421265 0.5153115 -4.6522136 -4.637311 -3.5524664 -2.2268317 0.32897615 -1.3636608 -0.7137214 3.1785853 -2.954979 1.2784728 0.3619686 1.4522152 -0.567999 2.9795775 2.608286 0.092761114 -3.6766272 -0.03814219 -1.6820772 -2.498628 -4.1045923 5.698334 6.101706 3.772732 -0.2653919 -3.0380666 -1.0613811 0.8722801 -0.5226043 -0.62937415 0.31344333 -3.4431527 5.0610776 -0.87433904 -1.7485777 -3.8433046 2.1161988 0.2873575 0.90810496 2.2207763 1.204385 1.1880213 -3.9947255 -0.7940673 0.045744002 -5.598338 -6.4370065 -2.6261785 2.0460887 1.3990755 0.26967716 -2.3933523 2.685684 -2.6823876 -2.34068 -1.4281132 -5.0174794 -2.127505 3.3213067 -4.8918705 1.24406 0.23200744 1.9191244 7.3951235 3.0015295 0.78278077 -1.0271266 -0.60441923 5.752212 -6.8220162 3.9344642 3.1689024 -1.964068 2.6219807 4.0391946 0.8366089 -8.060237 1.3176694 7.533335 2.6346214 -2.8400023 -2.2893925 5.5515385 7.2294784 -4.748662 -1.9883268 -2.892557 5.4013805 6.6868443 -8.564181 -1.1933804 -0.06865733 -6.9582195 1.286136 4.510135 -3.009686 -13.793406 3.6131134 -0.36902913 0.27560636 4.102669 3.0032907 2.492492 -7.0383396 -4.247781 1.5588082 -1.5733191 -4.9322267 4.18785 -2.1523185 6.306886 5.6066074 -2.8684647 -2.9961772 -0.64603436 2.713974 4.2748923 0.26686332 -0.33069158 -2.2396297 4.7455416 2.6784892 -4.356956 -0.24459833 4.8166733 -1.3907093 -6.4003496 -2.3545744 3.8935404 -1.6179094 -6.118243 2.3447864 -0.8296448 1.1170918 4.936077 1.7811995 0.90131754 -1.5003539 -3.1682518 -0.29784006 3.7357411 -2.1614943 -0.73356783 -0.12595141 1.5592718 -6.1369414 2.5962923 2.782707 -1.479064 -0.04683813 1.3866825 -2.8587193 5.1154885 1.0552325 -2.8688552 5.8763704 0.28640848 -1.5296264 3.6925924 -0.0013925582 0.3918916 2.0309012 0.67833275 -2.311715 0.74444026 -3.3421555 -4.4366703 -0.2893253 -6.407929 0.58340573 4.583143 -1.4647615 1.20055 -2.916292 3.0923965 5.700258 0.8406517 -1.9847219 -1.2714359 0.15213725 -1.8500093 -1.8642306 -0.07777175 -3.2032087 0.6699216 -2.1342664 -2.1402535 -1.2186084 -0.36334753 0.19764392 2.3224926 0.60787725 -2.7567105 2.7538004 0.7541429 3.3934064 2.4125633 -0.450445 -2.355986 -2.116897 2.8381956 -4.641993 0.9869126 -4.3602047 -0.5013912 -5.0963306 -5.24333 3.1555026 -5.393162 2.779787 -0.14253989 2.494862 1.2417105 3.516677 2.2234733 -2.0782206 2.1291876 8.27841 5.2928324 -2.422049 2.7961185 5.790667 1.8248405 -1.3085375 -8.733318 -2.4069676 -6.071344 3.4074388 4.0236177 -4.15215 3.2241993 0.42904547 5.9102955 1.1868347 3.0265555 2.2801197 5.6458826 -0.99985564 0.4194628 -4.2507486 1.7031215 0.6332334 1.0355598 1.6322381	Menaquinol is any polyprenylhydroquinone having a polyprenyl moiety at position 2 and a methyl group at position 3.. It has a role as an Escherichia coli metabolite. It is a polyprenylhydroquinone and a naphthohydroquinone.
49792026	4.207121 18.81782 7.55358 -16.119038 6.208638 -30.483622 -2.9376974 13.28819 -0.6923731 9.482233 11.251715 -24.436743 -7.670597 1.4104333 -0.019723698 -9.267778 0.004215166 4.460087 -41.868137 9.528029 -20.25883 -22.497385 -9.221166 -32.683483 -14.823614 21.547209 3.8324616 21.374365 -10.841972 -16.814537 4.508863 -11.145208 1.0334944 21.293703 30.452097 12.358259 -15.002364 38.6452 -5.152757 15.670806 -17.274918 -17.987778 -5.1469755 -5.076609 -25.602009 0.4140823 -6.4683313 13.74354 -2.916143 32.368378 23.076994 6.2157207 20.951952 12.346649 25.781864 -15.678245 1.5027725 6.328515 -3.4186695 -9.482684 0.2368725 -31.473143 7.2592077 33.229282 7.9592032 0.72510695 1.3402172 0.8151545 3.820195 -10.354063 -0.5930801 0.6617943 -18.897797 18.143719 -4.2459865 -3.2813835 -16.338129 21.813492 1.5517548 5.447468 -22.2555 -12.479934 -2.678977 17.148232 8.032575 -3.5188696 19.028074 9.818324 33.11416 -14.9696 4.8464713 11.055702 11.416043 -0.98168325 1.8283665 -4.262955 12.047658 2.3141232 12.22823 14.836233 21.344286 12.560617 -23.260921 -2.7676957 -9.020698 11.978053 3.0685804 8.705823 9.815714 23.128836 -18.04778 16.229122 -12.877546 -4.5763927 17.296144 -11.694109 -7.612256 12.660552 23.039785 27.285301 33.14954 12.218966 -30.998398 -3.6182742 12.521324 -45.59097 28.775446 31.363445 -8.682627 20.606209 24.779985 -9.445213 -18.31874 22.313425 35.0571 -3.5459352 16.00085 1.9119474 41.85184 8.362418 -21.156792 2.4907117 5.2648816 14.100966 43.877026 -37.2926 -17.55632 37.478996 -28.902996 5.699567 18.17473 3.3323598 -24.185242 9.779046 -12.50099 14.187146 30.687485 31.687601 47.544403 -6.048233 -35.047188 5.842586 -22.274408 -16.158457 21.333876 0.933764 39.289547 23.858116 -18.450119 14.923621 16.193846 30.613237 4.2205195 -2.0651894 -8.403268 -0.7327926 40.792534 22.187119 -29.467638 -30.2459 -7.7453003 4.3877063 -18.950207 4.163907 17.790396 6.3345857 2.1133769 -7.0635686 15.026983 18.611216 11.346672 32.61951 -4.4907403 2.32157 -0.9231987 10.728126 2.3445392 16.335482 10.498528 3.3468401 -14.152431 -3.1810865 13.977844 18.463543 10.420208 -16.555151 -1.3980701 2.4633048 1.9749379 9.914272 -4.256797 -4.205917 3.9980695 -20.040152 -5.493566 6.419105 -19.03892 -0.44823593 24.760693 -14.652833 -10.745868 7.8955173 -9.763626 17.828072 -41.096878 -6.22282 -19.50406 2.4739351 -10.532353 20.302288 -0.048981324 6.812373 -11.649562 -5.9197717 -0.6997808 -0.16873962 34.323917 1.1989317 -19.60786 -1.3879274 -5.2640195 -9.468434 6.7040424 -7.295384 18.626266 10.137543 4.74306 -13.461765 -9.543576 13.942891 15.643417 0.38985205 -7.2486796 12.114757 9.208645 1.9390279 11.095752 -30.235409 -20.79354 -3.5246842 -2.7533212 -16.612646 1.1002132 -9.685789 15.393358 -3.9295332 8.432608 -11.168299 24.968094 -9.471934 -10.256543 -6.99684 1.9685497 2.165729 17.12125 37.47937 -11.808841 -18.651413 21.660122 -3.3799603 -6.9430485 -7.7447147 -6.1767693 -5.515481 29.227386 0.05613205 -1.8763735 -5.245946 23.3582 14.440167 20.468773 -1.2530973 28.825037 -3.5447628 9.895452 -28.869547 8.473368 -3.5470717 18.07945 14.801514	Man-beta1-2-Ins-1-P-Cer(t20:0/26:0) is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It derives from an Ins-1-P-Cer(t18:0/26:0).
91846045	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	Alpha-D-Galp-(1->3)-alpha-D-GlcpNAc is an amino disaccharide composed of D-galactose and 2-acetamido-2-deoxy-alpha-D-glucopyranosyl residues in (alpha-1->3) linkage. It is an amino disaccharide, a glucosamine oligosaccharide and a glycosylglucose derivative. It derives from a N-acetyl-alpha-D-glucosamine and an alpha-D-galactose.
10931962	-3.2289512 2.7815006 -1.115467 0.4274983 2.463585 -4.177265 -4.597668 0.42705274 -1.7896632 0.3279705 2.1550431 -3.301118 1.3378618 6.06099 3.0317435 -0.28132045 2.118877 1.4598413 -7.133061 4.1170034 -1.5707622 -1.0286019 0.42318398 -3.6091452 -0.41272914 -0.7168124 -1.6243559 4.9124613 -1.5036571 -1.43679 -0.29043925 -0.87448525 2.7936702 1.330811 1.1064701 2.3089485 0.5108041 2.1242232 -0.52879995 -0.04547269 0.1513625 1.0104638 -0.2548653 -2.6414313 -0.8041842 -3.18431 3.9335277 -1.3114792 0.553535 2.645463 2.566619 -0.65194243 2.2856324 1.5030785 -1.3602083 -1.9100163 -1.237998 -4.202656 -3.583477 -1.8680773 -3.193171 0.3876704 0.1286856 1.5559459 -0.9721382 0.27434418 -1.8587303 0.59308827 -0.3480174 1.6675916 -0.15662722 2.1086044 -1.0269666 0.29363504 -1.0862803 -0.057115316 -3.6138937 4.222238 3.7847943 5.8999987 0.70584214 -0.78057706 0.33757162 1.009057 -1.2581007 -0.42728278 1.4111984 -2.2125344 4.8558846 -1.2613884 -1.7982188 -1.1748042 -0.28323096 0.38614905 0.9006607 1.0480194 -0.41790736 0.03945054 -3.0631719 -0.3418892 -1.5592592 -2.16627 -3.73024 -2.0933378 3.1160374 0.6075571 2.7948902 -4.738871 1.0187285 1.5340168 -0.7378618 -3.4337618 -3.3257627 -0.90209985 5.1592875 -3.2769828 3.8418763 0.38297522 0.94932693 3.7437506 1.9551429 -0.10237946 -3.9070773 0.38131586 4.106342 -4.8196454 3.3173997 2.6911736 -0.38517162 2.7793844 4.7657986 -0.6738199 -4.592431 2.4518135 5.091794 2.3332021 -1.444671 -3.378906 2.0633307 5.86513 -2.692935 -0.53754723 -0.4832134 2.7332208 6.2920346 -3.9627285 -0.8460985 1.3468033 -5.234367 2.780931 5.0604954 -0.36596358 -8.139064 0.9379578 -1.894147 1.3532131 4.4530044 -0.26124632 1.6186708 -5.09118 -1.859172 0.6703893 -1.9557506 -3.1094167 4.684686 -3.4094946 4.834152 2.9749901 -0.8361956 -1.6912985 -1.0297115 0.080572546 3.5693498 -1.9449106 3.063543 -2.1849468 1.817683 0.9820651 -3.270245 -1.7250011 5.706272 -1.0149618 -1.9555341 -2.4046905 4.801678 -1.5204773 -3.6839836 2.0149343 -0.14670616 0.54902333 4.6055593 -0.86709625 -0.17885026 -1.1531675 -4.009436 0.94629997 1.5382173 -1.4169596 -0.5912622 -1.5350304 1.2957015 -6.4801965 2.6905231 0.5844867 0.5452793 0.7092952 -0.3451478 -0.36060685 3.4073174 2.7513824 -2.0503836 4.8934336 0.4492973 -1.1518508 3.457389 0.7130334 -1.6159616 2.7818868 -1.1776376 -2.1926906 1.6808543 -4.3465395 -2.5770836 -0.8195849 -5.415334 -0.891794 2.567125 -2.6852384 1.5746807 -2.3575675 0.42101324 4.49114 0.1841591 -1.0589075 -1.0950223 0.66620994 0.101605244 0.20003784 0.808142 0.06327464 1.0732926 -2.7768164 -1.6097195 -0.5473867 0.7907593 -1.9594444 1.7554755 0.39235115 -0.7051423 2.8264365 0.56131774 2.9029732 1.7865052 -0.4104351 -3.478434 -0.3429891 1.4539161 -6.0606637 1.459196 -3.0695617 -0.8173989 -2.3286986 -3.5663872 1.5142708 -2.9152863 -0.6893256 0.066343784 1.1424704 0.07607705 2.1537952 1.0623881 -0.80571985 0.5386049 5.237685 6.3251677 -2.0138016 3.5573065 1.9801137 0.8104904 -1.3144531 -3.6914194 -5.7267838 -5.1387525 3.521453 2.9397445 -4.047018 3.2613568 0.40360218 3.5985394 -1.8917606 1.5634079 1.257044 4.891265 -2.0490856 1.6610373 -1.2267141 0.007356167 0.2908492 1.2319195 3.43629	4-methoxy-3-indolylmethylamine is an aminoalkylindole that is 3-(aminomethyl)indole in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an Arabidopsis thaliana metabolite. It is an aminoalkylindole and an aromatic ether. It is a conjugate base of a 4-methoxy-3-indolylmethylamine(1+).
25244915	4.31728 3.232718 -4.267433 -2.228448 -3.5832558 -0.6605965 -6.3576393 -0.12071097 -0.79999155 3.881804 2.3791168 -4.684402 2.3997178 12.276449 2.9751112 -0.0830276 3.7512512 -2.286963 -3.4783473 5.124054 -5.037598 -3.8440723 -4.4413996 -2.1896691 -3.0893471 0.7068738 -0.8932713 9.140153 -0.66818595 -3.285849 0.9678085 -1.0236646 -0.39901677 4.351339 5.849688 1.7676677 1.160094 1.3719435 -2.9187942 1.3592229 -1.9811082 1.1781939 6.5517383 -1.9490389 0.270584 -3.858895 4.7715144 -4.188222 -0.55385685 3.183515 5.1033335 -3.29542 2.0817857 0.40977564 1.1822135 2.4724417 1.1111264 0.05673012 -1.1645827 0.36251178 1.015886 -4.84068 -2.3431926 4.114896 -1.1761756 -0.22904521 -0.4680003 4.9075294 -1.8191903 -0.81501997 0.708588 3.600895 -2.703529 -4.7164207 1.1735954 -2.3300831 -1.505842 5.1795406 5.473179 5.297028 -0.92203367 -0.15998697 1.9378986 4.5673428 1.6867985 -3.893179 1.2960436 -4.0949216 10.397173 -4.728168 -1.3055962 -1.419944 -0.8467119 0.82150215 -1.3318888 4.5347233 -1.3989778 1.9704609 -4.396455 0.2219254 -0.42008534 -8.302444 -4.0414367 -0.15453626 3.5581355 -0.5797379 -2.32981 -4.060017 -1.6143302 1.2171185 -2.174101 -0.8754951 -1.8204215 -0.5417308 3.230218 -1.6498766 1.99551 -0.3802514 3.2570481 3.86487 1.7049236 0.8688069 -0.38374054 -0.6837015 3.550897 -6.299096 5.4800177 1.5203012 -1.2499263 4.436905 5.4927335 1.9500253 -7.4856358 -0.32553625 4.266587 2.7606444 0.7540965 3.051231 3.9730494 5.7788196 -3.2375426 -0.3227191 -3.7485964 1.9959593 0.009478569 -5.016728 -1.8120801 0.5925487 -2.9700596 0.57776296 -2.889223 -4.191316 -7.5026464 2.454344 1.3348012 -3.2201955 1.7432194 2.5121448 -0.2134273 -3.0422285 -1.2250826 0.7898594 -3.386208 -3.13059 -2.1202774 -1.1203414 0.2387459 1.8928324 -0.82962245 -1.8087382 -1.9202614 1.7972022 0.62419534 2.215369 -0.7218106 -2.418007 -2.3628733 4.3023667 -0.62762284 0.38009787 3.7093816 2.846746 -1.5381345 -1.4625158 2.7427168 -2.331064 -5.3914847 3.879522 -1.5884511 3.2695591 3.5391815 2.4710016 1.7551638 -3.0653737 -1.2309456 -1.9869399 1.5734985 -1.7428172 1.0738527 1.3014088 2.578798 -2.833188 3.277923 3.9272127 -0.3129879 2.1201153 2.383326 -3.0025764 2.6131115 3.517531 1.0712066 1.1465477 -1.6783017 0.7727059 0.46533233 1.3893867 -0.27720022 0.34753093 -0.7809397 -2.1515846 2.103178 -3.8694103 -2.6348183 -0.6310139 -2.357163 -2.9782946 1.994791 -0.71989435 -0.174043 -1.2956381 2.5243602 2.6390567 3.820494 -5.1610713 3.9892855 1.0387194 0.9968515 0.18306565 2.3532982 -3.3289557 -4.1079865 -1.2787901 -1.5027367 1.2663817 -3.1786227 -1.413275 1.458786 1.7919225 -1.6422062 -4.016438 -0.72073096 3.1207485 2.4529085 0.13834983 -0.4664728 1.8231149 3.4469416 -0.8271227 2.123868 -0.8468631 -4.0516324 1.8225954 -5.5412207 -0.029484633 -6.1737905 -1.2639632 0.7941066 -0.9891911 -0.67688173 2.5055587 0.54004467 -0.668055 -2.1872897 5.2664223 1.21942 -7.4228973 3.0088685 2.932096 -0.73413324 -3.7855537 -7.0645027 -0.9802928 -2.1456013 3.40624 2.095303 -4.430729 -3.4357045 0.61452395 1.0147173 1.4926516 -0.8603914 1.6537434 4.4827485 -1.7342691 -3.0587885 -7.028748 0.92943907 -0.57538545 -3.4975705 3.2330172	Germacrene C is a sesquiterpenoid derived from germacrane by dehydrogenation at the 1,2- 3,4- and 7,8-positions. It is a germacrene and a sesquiterpene.
20627403	1.802425 3.920318 -3.1256263 -4.390576 4.6603303 -6.799066 -6.6035767 2.8918018 -5.462129 5.913272 4.184785 -8.720917 0.567984 -4.490035 -0.4307049 -6.319382 -1.7787511 -2.0098636 -8.013152 0.23992908 -1.8444862 -0.92186284 -3.9521005 -2.279729 -0.5346726 3.4911737 -0.92791057 2.2256582 -2.384905 -4.640624 0.46468544 -0.52977073 -1.4448774 3.57121 4.150057 -2.3701894 -5.789537 3.3086405 2.5900936 2.559194 -4.7346377 -2.6615682 -2.8422096 -0.34740883 -6.431721 -0.47177818 -2.8218431 0.5325695 -4.241278 3.7424965 2.1611962 -0.46073228 1.8860185 1.4354044 2.5005777 -0.7579627 0.09192459 -1.5435166 -4.6119065 -3.369154 3.32549 -2.5544221 3.303603 1.3975289 -1.7083883 4.153036 2.3083832 2.751378 -2.400508 1.1541315 2.7077796 1.4119159 -7.3039403 -0.23858687 -3.0340126 -0.6259349 0.342935 -0.9645947 0.24494794 6.6008906 -3.8524399 -2.2306554 -6.714326 6.175426 1.2739882 -1.7900729 1.9133492 1.8789712 2.7884188 1.8186946 -1.2191863 2.1410394 -2.1981936 0.049856037 -2.1640773 -1.0588319 -0.65790665 -2.15056 0.3741582 2.0648565 4.446805 1.5896986 -3.6868038 0.09472887 0.9404204 -1.7205845 4.1399903 -0.99048054 0.010170281 2.237135 -3.00582 2.0554805 -1.9431713 2.5566967 5.831997 -2.0876389 5.0366035 -0.249322 1.6559755 4.345685 4.8634086 -2.1374338 -2.1477203 2.0265725 -2.050399 -5.092901 4.98821 4.709749 2.611066 0.94712824 7.1913395 -1.6414151 1.3597085 4.3952165 1.322317 -2.664472 0.43174815 1.9876384 7.170984 -0.54157823 -0.2984486 -3.0260472 2.9347873 0.56253433 3.5875468 -3.7579374 -1.2915444 5.872921 -6.8132553 0.12962848 2.0423286 2.3635423 -0.75996614 -1.2256633 -0.52054584 0.9840481 5.548967 3.9686198 4.6717587 -0.6338529 -4.0292087 -1.2264191 0.0029879361 -3.983466 4.7795568 -2.310165 5.1363044 2.9796114 -2.2153594 -0.9387741 -2.3897724 2.889886 0.5277515 0.9786666 1.0154029 -3.0666556 3.6183324 2.3604472 -4.7519264 -9.792843 1.0729791 0.058448464 -1.4924535 -3.020538 3.420852 0.736506 -1.2157451 -2.1133337 5.7804275 4.4005203 7.132086 6.5847363 -2.3520977 1.2885833 -5.530004 1.8440706 1.8664515 1.9352566 3.5244725 -0.041936927 -3.5616887 -3.5946002 0.8552998 3.8655663 -1.3946097 -3.3418303 2.3630526 5.236307 2.9095407 4.3744707 -2.1796274 2.6990554 0.7363422 -3.2458608 0.8034149 1.2984251 -1.6420029 0.54343545 3.0521908 -0.15645875 0.2841005 -3.2782197 -2.158274 2.4795012 -5.44624 1.0636301 -3.800829 -5.1898985 -5.43821 3.9859278 -4.1519785 -0.37599298 -5.7911196 -0.25937182 2.7470195 4.3907743 6.39386 -1.9954057 2.9494882 -0.022806704 2.2088914 3.762764 -0.2091814 0.5874669 -1.6945264 -2.2922988 0.5766357 0.0637369 0.7973325 2.967902 3.5523617 -2.5153613 -2.1661634 6.8170733 2.7863238 5.645213 1.1469755 -5.6920214 0.004224561 -1.6679943 1.9178252 -3.2878346 0.2434498 -1.7586509 5.8904133 1.1778077 -0.0029711127 5.037691 3.277436 0.7170155 -5.828859 1.2278218 3.0998228 -1.0819662 -0.35987723 0.76301885 1.8870058 0.3365026 1.5195799 0.5304841 2.619846 -4.7934704 -0.4302244 -3.337463 4.9571333 -1.7505785 1.0255152 -0.8882952 -0.4036789 -2.8136125 5.2956104 -1.6425935 0.42610663 -0.74659485 -0.28337097 -5.2349024 1.2778342 1.9918551 2.9688816 3.5236986	1,4-diguanidiniumylbutane is dication of 1,4-diguanidinobutane arising from deprotonation of both guanidino groups; major species at pH 7.3. It is a conjugate acid of a 1,4-diguanidinobutane.
441710	5.991482 11.445887 0.70320845 -8.245561 -5.590008 -15.043391 -11.620335 -2.0966177 4.8508234 8.539254 11.675536 -7.9439373 -0.6307117 13.530009 3.2967076 -1.5265915 17.501898 -2.1988435 -21.175709 14.478371 -5.677666 -12.337993 -10.762143 -5.6410284 -11.7342415 -1.0793309 1.2224438 19.981068 -3.3977754 -11.505304 3.3727322 -4.2214613 -1.6428452 13.308103 14.490083 -0.86130714 -2.7457743 15.277275 -3.3958457 0.57260764 -10.988596 10.631486 8.588021 -8.292639 -2.3043628 -9.098613 1.7159365 -2.6537087 -4.198742 10.015083 13.320581 -9.702149 6.9320173 2.1898515 5.6374846 6.316804 -5.203297 5.3822002 -10.272276 -2.783289 8.877977 -9.150212 -4.6029363 23.484962 -4.8673763 -3.909943 4.7679186 5.2470365 5.607304 -0.5080942 -8.671622 3.5767045 -12.655043 4.176956 2.9732747 -3.3517158 -12.042608 15.953427 5.916691 17.05386 -8.078848 -6.3994546 -3.7022884 12.319431 1.1699772 -11.279516 3.8087401 -2.7831736 21.932478 -6.1096945 0.93163556 2.0644755 -2.1875174 6.821413 -4.092925 6.3962665 3.8779984 0.8807615 -3.887391 -3.489017 4.5768824 -8.829684 -14.441495 -1.0763891 7.204644 6.7062535 -0.33136743 -20.257292 -7.8314943 15.817405 -7.6543202 1.2205782 -1.1344312 -0.55069697 18.23921 -7.4819 2.5170522 5.565143 7.8630137 7.4710913 4.4051776 1.5287808 -9.659047 -1.0334378 14.461602 -23.423439 18.810926 8.399765 -3.743827 13.575864 8.016346 2.0569112 -18.595417 16.538939 18.310291 6.099906 4.3053226 2.661659 16.908365 14.949534 -6.0983167 -0.38708928 -3.7444038 -0.3143757 11.944037 -15.6825905 -10.202778 13.552746 -10.19503 2.585807 3.1477814 2.9687343 -13.2759905 3.9837656 1.797133 4.8960915 12.477607 9.621079 16.57005 -9.054335 -20.55795 -2.1842163 -11.469411 -4.223767 -2.5032415 -7.6558633 27.791431 11.982054 -21.168093 -1.9572778 7.0028167 9.883977 7.881302 3.6422622 -2.4466293 -4.351867 10.350958 15.093248 -9.144721 -2.020352 -0.3159763 4.3692884 -12.429336 0.72791207 8.367809 -1.970272 -7.78611 4.377799 1.768911 4.7167325 11.216571 4.8919177 3.0633848 -5.1883802 3.6864734 0.5302553 10.851926 -0.47159046 4.98375 6.176717 1.25766 -1.6280936 5.0585265 14.089569 8.01674 3.8213522 8.212035 4.843165 7.239463 13.86371 -1.6097738 -2.5419512 -5.3746896 -9.404755 2.551265 4.963348 -4.2980533 -1.2288744 4.2496724 1.9783031 5.817823 -8.208002 -8.065869 4.4527707 -9.656081 -6.8588266 -2.7796578 1.5105553 2.6057465 4.707101 5.327987 6.212942 -1.0215958 -4.418435 0.39862978 9.01293 5.46197 0.27527446 -7.9004035 -7.030624 -2.616137 0.0971318 -5.2785525 2.9018 -3.6790273 -7.3156176 1.3520296 2.7948103 -5.1856003 -4.9928694 5.4203453 1.4756079 0.22600973 -0.65694374 -0.5632168 8.727258 3.0380602 -9.770296 2.9065206 -0.23885947 -8.593574 -3.425263 -6.8927927 -0.9022694 -1.4777616 -6.83656 -2.1569953 0.95893145 7.094843 -3.270256 1.4943936 -5.5455656 1.680413 10.962672 16.510105 -2.2395725 -1.754575 -0.9766203 -2.0945394 -1.9431701 -13.439539 -8.227896 -8.60849 6.668449 4.6104236 -8.417877 -2.838115 -4.2129097 8.621395 -1.2970111 8.737636 -5.509743 23.82422 -2.2016592 -0.47761014 -18.401978 0.78404117 -2.530856 5.9626207 14.558238	Avadharidine is a diterpenoid having an aconitane skeleton bearing multiple substituents. It is a carboxylic ester, a dicarboxylic acid diamide and a diterpenoid. It derives from a hydride of an aconitane.
44603531	7.066407 10.071344 -6.8285418 -4.7831006 -8.597072 -6.5688043 -11.109945 4.866714 -3.4087458 10.413545 12.632454 -9.207711 0.46160483 15.735082 1.3763851 -2.5311673 16.787693 0.60198903 -18.295635 13.148245 -11.6362 -7.6265736 -11.652949 -8.883189 -14.351898 -1.8204024 4.016023 20.116224 -4.5166593 -7.5309296 3.915967 0.4691076 4.2518115 19.023376 16.14201 1.4878838 3.4022765 4.8341556 -0.6040359 -3.3459165 -6.780174 7.1237345 9.995635 -0.72813064 -3.8130555 -7.705336 11.690525 -7.3044367 -4.729549 8.623044 13.705739 -4.299318 8.33809 3.3852835 2.08384 9.934212 -3.3426955 2.2305005 -8.44563 -1.9762447 7.9212675 -4.7314043 -3.022316 16.729849 -7.3923054 -1.5487046 4.9485106 7.8630104 4.889227 -1.2521589 -3.3386917 5.9674606 -7.737968 -0.0122765 2.1997397 -4.316037 -12.593215 18.794836 12.694838 14.876662 -8.692348 -7.8288274 4.0483336 15.258671 4.28661 -10.542755 1.975786 -6.4445977 23.014599 -10.842966 -1.324509 -5.0653014 -4.5453367 8.538981 -5.5222397 9.2476225 1.9405464 -3.7591736 -5.253386 -0.2874985 0.3548337 -12.106938 -14.1556835 -1.4653705 12.58681 3.5832572 -7.5593815 -10.554847 -7.5739527 15.530866 -10.428554 -4.0268855 -2.6267676 -3.2345874 13.306081 -9.624149 1.484042 3.2821214 11.411528 13.452267 1.6627226 -0.5157142 -10.946617 -6.616923 15.019511 -17.852318 23.022171 6.335248 -3.5859773 14.217896 9.700572 0.18692872 -23.074905 12.542195 20.038733 2.040953 8.258954 1.5044417 10.763994 14.986362 -4.761535 -5.1327233 1.6694611 11.203246 13.182666 -7.5786266 -12.458171 17.197136 -11.608191 1.6901348 4.611786 -1.6436607 -16.471321 3.594468 0.9796204 -5.281583 10.469987 6.2696934 7.851651 -12.546574 -12.171409 -1.2755172 -18.495855 -3.4577694 -3.8806245 -11.671818 23.705246 13.995685 -11.287864 -8.581826 -4.166898 0.84624994 10.900388 -2.9955566 0.7573066 -5.686465 4.5376697 12.698109 -4.310475 7.2452703 5.2244883 2.979497 -7.3934298 2.141852 9.215879 -4.5248804 -5.2240467 3.364526 0.7598653 2.0946877 16.782114 4.3294816 5.702502 -5.8125105 -1.7258555 3.7742069 6.835707 -4.3992248 4.5028687 4.944995 6.9706683 -9.03418 6.994539 13.024857 2.454267 7.484749 1.6127813 -3.8602374 6.210247 11.257112 4.7211447 5.007221 1.0562967 1.9279988 11.116161 8.788251 -0.418949 -3.8007686 -5.3962893 2.0658648 10.840927 -17.519526 -9.089249 -3.7955813 -12.966974 -6.7065377 1.1485277 -5.9614997 -1.1527389 2.891457 -1.8235924 5.3717284 6.770985 -2.3266418 1.9322517 6.4812226 3.1724637 3.52597 1.3554614 -8.133753 -0.6023586 -13.723386 -8.92669 -0.99332964 -6.9297357 -3.193316 8.107232 2.0993824 -10.1762905 -4.281382 10.416884 9.885285 10.431759 4.4360614 -5.2827444 8.8959055 9.0117655 -13.550132 -0.43456173 -7.1161075 -9.269739 -0.5792075 -13.671536 0.6786907 -14.678861 -5.8795805 -1.6456199 -0.39393708 11.238437 8.671286 -1.1584499 -3.7985313 -0.69875336 11.150373 18.76666 -12.075339 1.5516775 1.654691 -3.474872 -8.801192 -19.804146 -11.033012 -9.679086 10.557356 8.068305 -13.435831 -9.256385 -4.1223855 12.928848 1.9649342 4.9364862 -6.078331 22.925972 -3.6088643 -0.5752526 -17.73107 4.1289926 -0.7897116 -2.0364285 10.411061	Grazoprevir is an azamacrocyclic compound that is a hepatitis C protease inhibitor used in combination with elbasvir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C protease inhibitor. It is an azamacrocycle, a carbamate ester, a lactam, an aromatic ether, a member of cyclopropanes, a N-sulfonylcarboxamide and a quinoxaline derivative.
46224554	2.7791607 7.0396156 0.6692792 -17.859552 0.54780143 -18.949072 1.4902842 10.305299 -1.9298776 7.0571437 2.7600908 -27.239326 -3.5074782 9.042637 -1.2228581 -9.448278 -3.8576744 -4.5877476 -22.826405 8.3435335 -19.797852 -14.028528 -13.77171 -20.959772 -14.942697 8.452895 3.692713 24.598482 -10.483519 -11.960138 1.8558283 -5.1650105 -5.3468175 15.785975 25.448118 10.172435 -8.825918 14.590489 -9.712401 8.284745 -3.7275481 -10.808613 -4.802655 -7.395187 -22.576536 -0.71288586 -1.4804311 9.297144 1.5334477 22.18197 11.878155 -1.2075398 8.727564 7.825717 14.396389 -10.19739 3.8925421 2.0424988 -1.3363005 -8.228569 -4.355384 -24.077032 12.0901 26.656073 0.5135772 6.610788 6.687294 1.1435901 3.326378 -6.148102 -0.89506674 6.847859 -19.606752 8.81347 -5.914078 -1.0929478 -13.640897 19.64854 3.1410308 9.510142 -16.139793 1.4012659 -2.4879766 10.734699 5.236558 -7.3812213 16.77154 4.397324 29.7488 -7.0329256 -1.403556 3.993692 5.6218357 -3.96769 -1.0882655 5.562968 1.8989699 4.4094834 2.0648258 10.228817 10.137562 11.077677 -13.462273 -4.913698 -6.3980193 7.8023176 -5.4669414 6.0475464 1.1933882 18.332476 -14.940507 -0.24064583 -14.574993 -0.48889935 6.721423 -7.316525 -2.4904265 8.791119 13.460356 21.534586 20.340212 11.034872 -17.766926 4.4918385 0.69662 -27.844065 23.288626 25.37555 -10.1376705 6.270029 24.137108 -7.2989264 -17.748558 13.121673 16.313168 -4.0166745 3.9723108 6.0592175 32.543434 0.01101318 -16.135424 1.4280845 0.6496701 11.433419 21.48244 -29.43686 -8.55765 18.33928 -18.577839 4.1248827 3.878469 -3.0980475 -23.213253 13.191423 0.16671272 -0.6643462 15.4148655 20.632164 25.015812 -1.7252665 -18.063416 4.872505 -12.071632 -16.57801 5.2635207 -2.3021235 23.119314 14.435089 -12.064893 4.0611277 6.682597 24.264793 -2.6384814 1.7269204 -8.904399 -11.152117 25.317528 18.229654 -22.686111 -28.851171 2.030653 3.0142903 -8.930993 4.140475 14.416672 8.189706 0.3859298 2.4625475 9.270931 16.999256 7.9346356 26.028873 -6.5023828 -6.6982636 -0.31447518 2.688611 0.89927244 8.078609 5.2224245 4.282446 -7.691883 1.4070364 11.258821 17.274714 4.7126517 -9.708845 1.7045546 -1.0831349 7.1296887 8.055405 -1.1917078 -6.023881 -8.219125 -11.419257 -8.989044 4.246158 -6.276926 4.4392505 16.30667 -6.5502925 -8.483815 0.8225972 -8.797354 8.75332 -29.410551 -3.673881 -14.536189 5.377885 -6.543644 14.934695 3.340775 4.707611 -8.252718 -8.016505 9.894555 -2.5622084 20.97428 -2.2350066 -8.410648 -4.2979918 -8.400742 2.553317 6.090748 -6.494038 12.749121 6.9203568 -3.5808885 -9.626663 -8.658699 2.4002006 9.470516 1.394787 1.4304385 9.343182 1.6593709 0.4562477 6.411193 -13.508317 -8.827319 5.0606375 -1.5395805 -6.213076 -1.8113109 -0.69959056 15.245781 5.7028356 9.680386 -1.3399801 12.774944 -5.760233 -3.1551309 -9.520475 1.0187665 -1.5773692 20.442156 14.888053 1.0490885 -3.099631 9.539433 -3.4337606 -10.613155 -0.5783634 -5.5823836 1.9746488 18.494762 -2.4738486 -8.514651 -4.885929 14.393624 7.199091 13.773562 5.022005 17.365505 -11.180552 -2.5365052 -26.293905 1.2986073 1.6539955 6.606129 9.987215	Beta-D-mannosyl 3,7,11,15,19,23,27,31-octamethyldotriacontyl phosphate is a fully saturated D-mannose polyisoprenoid phosphoglycolipid (C32 chain-length) obtained from Mycobacterium tuberculosis. It is a glycophospholipid and a mannose phosphate.
10864091	4.2752657 10.226667 2.675004 -9.086198 2.5811331 -9.237972 -3.7931294 7.9027395 -7.065941 5.3917356 10.388138 -9.932279 1.660859 -1.9293182 -1.0279244 -5.1776175 0.0019842982 6.2170205 -15.404525 2.2553678 -8.966316 -7.4202294 -2.408019 -14.789777 -5.993429 9.005922 1.8609383 10.566294 -7.653345 -8.079912 1.4573894 -5.806019 -1.242279 8.57159 10.979676 8.401733 -4.2248487 16.115416 -3.185214 7.5708323 -3.4913192 -9.759403 -1.877615 -3.8849704 -13.815106 0.7937155 -1.3689685 3.6337984 -1.5875463 7.5890737 10.671579 5.0414248 8.209817 7.5763755 7.8798075 -8.400824 2.0700881 -0.30518097 -1.2347703 -6.6175694 -0.9896454 -14.102335 5.136102 17.165567 5.98914 1.5468127 0.5767569 -2.4329562 5.178428 -2.35065 0.090177834 -0.20594001 -8.950843 6.8351912 -2.5908506 2.0204747 -4.517547 7.6496906 1.7068086 2.9462914 -8.294282 -2.726253 0.6877569 9.292766 1.507304 -1.5429223 5.556214 3.7463756 16.140778 -7.487758 2.4646835 6.3436995 7.043932 -1.8492131 -0.023160174 0.754009 4.0578604 -0.2620167 6.798586 8.417013 8.411798 6.690975 -7.7831025 -1.982464 -9.389318 4.0803924 1.1268668 2.4639897 4.8452525 12.1506 -8.40349 3.2360785 -10.869115 -2.4884944 2.9816146 -1.3438923 -4.5185914 5.346479 8.146085 11.83011 15.285481 4.6875896 -10.702474 0.4772027 7.0762763 -18.611492 11.765146 15.573611 -0.006367564 9.8295355 14.471808 -5.740657 -7.080697 7.330586 11.634799 -4.6353054 6.560827 2.096776 18.608484 1.0502994 -6.1436143 1.0112444 1.3133678 7.7141476 15.51881 -20.192873 -5.9711 15.303688 -12.2112875 2.0941105 5.219647 -0.25711966 -11.60325 4.037769 -6.4313707 4.4099646 8.330386 14.685048 19.661934 -3.1517076 -13.454992 3.5761404 -9.160226 -9.310407 10.1958475 0.029128581 10.591616 10.0676155 -7.6681323 7.6763263 5.3891377 13.972336 -0.16616376 0.0018417686 -4.3443785 -1.190901 20.02905 8.227021 -12.936404 -15.901051 0.6513975 1.9781014 -7.4175076 2.5531445 10.726777 6.1740246 -1.1807694 -0.88243806 6.5839734 10.08239 4.1738834 16.755568 -1.7109449 -2.9406354 0.016441464 3.2524102 3.3227654 7.3099008 4.306819 0.7921393 -8.052717 -2.067315 6.1013494 5.1446385 3.3710392 -6.804882 0.5534287 0.28246367 2.5193584 2.5020761 -3.5060365 -0.93467605 5.9031816 -10.385387 0.31550866 0.78940004 -7.861948 -1.3603947 12.22124 -4.241049 -5.6653905 6.973863 -5.825425 6.9704065 -21.063322 1.4615204 -7.800826 1.019565 -8.37877 8.757699 0.3125854 3.0400243 -7.0810666 -5.1618853 1.3521323 -1.2207636 13.571365 -0.8125302 -7.0572333 -0.8575195 -0.58215296 -3.071081 4.5597124 -4.3286767 7.189862 4.092964 0.4202113 -4.287513 -4.2346344 9.683854 8.213556 0.016491368 -0.58721983 3.4716966 2.3233726 -4.345119 8.107646 -9.22025 -8.530366 -4.5812545 3.201732 -7.1530232 -2.156361 -5.489087 8.086483 -0.41817027 3.72322 -6.90518 10.12209 -5.905818 -5.326772 -3.7088094 2.1689594 -0.14528197 3.7341092 15.285626 -5.097176 -6.298108 8.813582 -3.7832835 -4.5039845 -0.6673597 -4.435745 -0.3561062 12.451564 3.6102004 2.0375261 -1.7551593 8.9140415 6.2871056 11.087279 1.021671 8.770196 -2.9451222 3.9174738 -8.694429 3.1940029 1.7264911 6.1820426 6.429357	N-octanoylsphingosine 1-phosphate is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as octanoyl. It derives from an octanoic acid. It is a conjugate acid of a N-octanoylsphingosine 1-phosphate(2-).
3636092	-1.0830736 2.9319878 -1.1356049 -3.2206304 0.9566363 -3.8887293 -5.7711616 1.2961735 -1.8751869 -0.61639756 3.9732869 -3.5889275 -0.58823955 1.5503621 0.36580506 -1.1650878 0.7279422 0.8624654 -8.1985 2.8712826 -4.660929 -2.9843862 0.16449328 -5.5878263 -0.39064088 1.8764094 -0.6733695 5.7621427 -0.90835214 -3.6474326 -2.1073172 -3.8205206 4.0008783 4.526864 0.40419006 4.1271763 1.3090253 4.0460873 -0.042975903 1.2265303 -3.5147638 -1.6866193 1.4185678 -3.8149338 -2.5896273 -1.8520854 3.7165217 -4.002325 -1.1664973 2.5637205 4.7181544 0.769383 5.4238605 2.8186376 1.7315042 1.3391659 -2.1260023 -2.7672641 -3.4771342 -0.4646681 -0.24080363 -0.48105878 -0.33922067 3.479026 -0.025861517 0.5547923 1.61412 0.23481846 0.43501198 1.7589732 2.2941022 3.6910715 -0.73748934 -0.26039648 -2.9442647 -0.6362365 -1.2729602 3.2619443 4.3896017 4.367419 0.5573102 -3.884773 -0.38397357 -1.1018887 -0.15102072 -1.0817614 -0.8660179 2.5300064 5.8632097 -0.2712332 -1.277736 -1.8855648 0.7102914 1.5629878 0.25604722 1.8903819 -0.96183074 0.30155808 -3.2622905 1.0046259 1.7409855 -1.343421 -4.5355525 -2.912807 -1.1133497 1.4382985 0.09609041 -2.5215063 1.4185656 3.055303 -2.029914 -2.7580514 -3.8324316 -1.1334963 2.9675186 -1.384481 2.5226269 1.1406902 -0.6995678 3.2134123 3.9344788 -3.4741945 -3.9294097 -1.452346 2.5159774 -4.7675796 3.9322832 3.6671264 0.002147764 1.0559865 3.986133 -3.0672526 -5.1835876 3.556549 4.91424 3.2508402 0.11862915 -1.4523828 4.702387 1.4854099 -0.93662035 -0.1696243 -0.056708172 1.8355126 5.6308374 -8.141513 -1.8705046 3.7315004 -3.8562527 0.8561286 4.1565633 -1.0935994 -5.426895 -0.25154477 0.14130154 1.3241899 5.5896463 0.7226792 1.0759073 -2.7615721 -3.478072 -0.41222245 -3.8880057 -2.4780047 3.6888492 -4.3105655 7.053344 4.0240717 -3.6209762 0.5311514 -0.11792475 0.54199094 4.2064214 -2.0369375 2.7091877 -3.1402073 3.7493942 -0.670035 -3.6532345 -2.5127938 4.0216327 1.0625359 -3.6064734 -1.1301999 3.9312172 1.1766177 -4.741938 2.9544473 -0.47202903 2.06574 5.877059 2.477029 -0.759236 -0.608235 -4.375068 -0.9973204 1.7432542 -0.7294276 -0.47166887 -1.8544005 -0.7863569 -4.6920643 3.0427535 2.75875 0.42752993 -0.9950578 -1.6372664 -0.21307382 2.340417 1.0200889 -4.0360184 3.2837214 2.2483091 -1.4598844 4.290017 -0.33299994 -3.6648507 -0.59143364 -0.30461174 0.20808819 3.3823903 -4.0357404 -5.0748286 -0.064492 -5.562297 -0.48445553 2.993745 -3.7169354 -0.13111006 -1.3310087 1.8733494 4.9536996 0.17067894 -1.6923978 -0.6075392 1.037736 3.3481548 0.38758522 -1.419522 2.169697 1.5863396 -3.2227159 -0.42412645 0.8386717 -0.25471893 -1.6157086 3.612609 1.2465177 -3.4885502 1.1852523 2.2845106 2.737394 2.436908 -0.9675646 -3.6001964 -1.667555 3.606928 -2.2588155 0.07444087 -4.6545486 1.0006711 -1.7559432 -1.1843064 1.6858974 -2.3456047 -0.71335316 -2.021573 -0.3890391 1.3154 0.87132835 -0.0010367669 -2.146677 3.328666 5.1048827 6.889643 -1.7044964 1.3135922 1.9113128 -1.800384 -0.7317598 -5.6045985 -3.9987063 -3.116208 1.1938915 2.8019602 0.7509263 3.0462751 -1.7589024 3.0866294 -1.1882589 3.3963172 3.4839938 3.0092185 -3.4389238 3.8242724 -1.2803937 0.88404244 2.3478014 2.0631459 2.4609914	4-(2,4-dichlorophenoxy)butanoate is a monocarboxylic acid anion resulting from the dprotonation of the carboxy group of 4-(2,4-dichlorophenoxy)butanoic acid (2,4-DB). The major species at pH 7.3. It has a role as an agrochemical, a herbicide and a synthetic auxin. It is a conjugate base of a 2,4-DB.
91825748	4.6676135 5.056974 -2.0465703 -4.876579 -4.9660583 -9.2670355 -5.053559 0.5329569 2.0458603 9.126658 5.3026395 -9.70045 -1.9130254 10.486419 2.1803648 1.4477246 7.647224 -3.6617246 -11.363212 7.364305 -10.1614 -11.819567 -9.650645 -4.526479 -10.468997 4.4127192 2.0867145 16.987402 -1.7291772 -7.3123813 1.9203829 1.3232812 -1.6529152 8.321973 12.902251 2.0879726 -3.1683931 5.9999275 -7.2832246 2.9690084 -6.9976225 1.1893096 11.396396 -0.45481902 -3.9531114 -3.4479942 3.4314528 -0.2797644 -2.4101183 9.003314 7.030218 -3.8445938 6.560295 -1.0064147 4.899955 5.1582065 1.4628086 7.763242 -0.49406412 -0.8501695 5.7040567 -11.005353 -1.6021141 13.340301 -4.4470363 -1.2370373 3.9858618 4.90764 2.5432703 -4.7220135 -4.320318 4.2088437 -7.8277164 -0.52408886 3.5089438 -6.5585175 -3.963536 10.529775 3.530583 5.2993755 -5.106097 -2.1179106 -0.59413105 8.097307 4.324931 -8.867605 5.6926417 -3.0996928 14.633209 -4.7357335 3.673288 -1.7627591 -1.8674806 2.5284717 -2.013491 5.9915853 -0.8855928 2.02074 -5.3629017 -1.5328879 2.0358386 -7.445047 -10.027306 -0.089957565 4.7221756 4.464778 -9.266836 -5.937571 -5.6680546 8.661143 -9.807375 1.5111054 2.6478493 0.05251167 6.977985 -6.9930167 -0.45270443 1.5009127 7.36621 10.089157 5.6902676 3.738758 -5.6422606 -3.0294771 6.728262 -13.334724 12.095354 7.571184 -7.244959 7.497364 7.178179 1.9313904 -11.755915 2.6687016 10.6734915 2.9652061 5.529668 3.9817708 13.030741 6.800564 -8.208606 1.9638927 1.1010667 5.8059697 4.3719783 -9.850497 -6.945625 6.4685664 -6.897932 1.5087212 -2.843041 -3.8588245 -9.175719 4.080531 5.0244827 -2.1126444 8.9060135 6.154905 9.057162 -3.3805935 -8.796478 2.5749576 -6.735994 -6.2191677 -10.817458 -3.3035417 11.042967 3.053566 -6.5315857 -2.6737745 -0.29969454 6.8353667 1.7096304 2.2960515 -3.3186972 -4.1648164 3.83242 11.23418 -5.9305177 -1.7754209 -1.7621571 6.068534 -8.953411 0.07436378 7.421524 1.4179504 -1.623609 -0.7851555 4.503928 5.3152833 8.272135 9.686203 5.2527237 -7.0276365 2.168149 2.1914878 7.0827694 1.6719232 3.145462 3.3329659 1.7733669 0.0038071498 7.6700416 9.60918 3.9660664 4.6154804 4.6188097 -0.84893465 3.2660372 7.2480216 0.8079359 -2.2939682 -7.0609784 -7.1013765 1.0913899 3.6039894 -0.6326788 -3.4814484 1.6911521 -1.0395676 3.74974 -4.8735805 -6.0242767 2.8204432 -2.4796758 -7.9427247 -6.5629086 3.1121278 -1.4152743 7.6491504 0.17559168 0.34662592 3.5775828 -2.6221132 3.586995 2.6429226 6.3720655 0.47122592 -1.1272159 -8.731622 -7.654034 -0.49844372 -3.160525 2.5566332 -3.176827 -0.47156426 -1.9609916 3.755716 -4.340092 -5.9930687 5.2578087 2.3107607 -3.5723083 5.079889 -0.3052107 7.885326 6.7755165 -5.620608 0.066721335 4.3791294 -6.974434 0.6260967 -4.9971766 0.080459744 -3.5846615 -2.5287802 4.258581 -2.7272725 6.3576856 -2.3271391 -1.5353109 -2.9481893 -4.2458906 7.338719 10.157215 -0.5107396 -1.3455825 -2.0350046 -0.17592959 -6.875907 -10.426438 -3.2216482 1.4315252 1.6100616 3.9064877 -8.31208 -11.41341 -2.604026 10.918115 4.869242 4.9264307 -1.6346254 14.678962 -1.926284 -5.0926843 -15.304728 1.3627115 -3.883266 3.3647716 6.220014	(25R)-3beta,4beta-dihydroxycholest-5-en-26-oic acid is a steroid acid resulting from stereoselective oxidation of one of the terminal methyl groups of 4beta-hydroxycholesterol to the corresponding carboxylic acid. It has a role as a human xenobiotic metabolite. It is a steroid acid, a monocarboxylic acid, a cholestanoid, a 3beta-sterol, a 4-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It is a conjugate acid of a (25R)-3beta,4beta-dihydroxycholest-5-en-26-oate(1-).
134160359	1.0379293 3.6891942 0.9912797 -3.4625897 -1.1679819 -4.0168495 -3.0185266 2.9264953 -0.3870675 2.3008387 3.2102695 -2.4711843 -0.59689415 0.5232698 0.4085977 -3.2970598 1.529876 0.102035746 -5.1063576 2.3216572 -3.0329974 -3.8271565 -2.208353 -4.4861155 -1.080271 -0.8621841 0.62036216 3.5900905 -2.5048232 -4.3619742 -0.6770865 -2.8965144 0.538887 2.5541818 2.594399 2.612169 0.20870045 4.2736125 0.33326548 2.7443721 -2.5066912 1.3250556 0.8954683 -2.1074657 -0.90876615 -0.056400225 2.3098805 -0.26776272 -1.3257183 2.8651543 5.466975 0.1737329 1.9495906 2.8299186 1.3572985 -0.79886025 -0.69379145 -2.5202382 -1.3572689 0.17361149 -0.42361262 -2.050329 -0.5247238 1.289338 -0.8003551 2.3418052 1.8641942 -0.09918639 0.95553756 1.5661994 1.2820156 0.7475752 -2.1120224 0.3774801 -3.4549897 -1.3834405 -4.146764 3.4581594 1.7823398 3.088808 -2.015893 -3.9874964 -0.15262459 -0.06520133 1.3460686 -1.1397815 -1.0055363 2.7608614 4.5394373 -0.4800935 -1.3235272 -0.5361977 -0.36105862 1.8411173 -0.8053517 -0.6984205 1.5927612 -1.0947919 -1.5974009 0.242686 0.5916548 -1.7249342 -3.0296993 -2.3290007 -0.5312531 0.0666773 0.43310523 -2.806616 0.86518145 1.2652528 -1.7052116 -0.67011327 -3.1595836 0.27619958 4.0965996 -1.1466614 0.62721246 0.45902586 1.2536511 3.348425 2.934192 -1.1057904 -3.432234 -2.308775 2.3458717 -4.6711817 4.9449267 3.274219 -0.16478528 1.9137361 3.5474095 0.30106533 -4.4985714 4.691581 4.5087504 3.1489935 -0.31796443 -1.3951972 5.3058624 3.6415136 -1.3096365 -0.7871115 -1.2317443 2.606451 6.2051115 -4.791348 -1.0123227 4.093626 -2.760552 0.39287156 3.5376382 -0.37828282 -3.4693687 -0.0056848824 -0.98178667 1.0502726 4.068996 1.6387737 3.3554645 -2.3153253 -4.8713236 -0.27749932 -1.8834283 -2.406112 4.122564 -3.166321 7.0380883 3.4426744 -4.999101 0.95334136 2.0304415 2.390126 3.3524919 0.26746938 -0.061885186 -1.0900556 4.864236 3.655039 -2.107569 -2.4643073 2.4982488 -1.0938047 -4.7968636 0.11634852 -0.08307594 -0.13146809 -2.9370618 2.3190079 0.056336507 1.1838325 4.1122575 1.8957261 0.30446944 1.5920993 -3.0030587 -0.66390675 3.1271458 1.3583299 -0.29732776 -0.3662946 -4.273275 -3.4725823 0.68089926 5.8027153 -0.3374343 -1.0384029 1.888143 0.6301041 2.349425 3.5369866 -1.7952669 0.14353661 0.7659786 -1.6216742 1.8625879 0.9255005 -3.3795595 0.27930644 1.9672872 -0.6655297 0.6156035 -0.9850227 -4.430412 0.9208254 -5.3560767 -0.5605732 2.3669853 0.6551633 -0.13814309 -1.7051799 1.7894796 4.157223 -0.91809565 -0.9742285 -1.1277816 0.21307936 1.8885853 -0.07105601 -1.4593823 -0.06271565 2.43035 -1.8101673 -2.3272061 -0.5885769 1.756479 -2.1859183 2.574517 1.7293794 -2.6557062 0.8745396 3.6336353 2.0753722 1.7859216 -1.0741755 -1.3715855 -0.17888975 2.431962 -3.7218425 0.1851263 -3.6965737 0.58453053 -2.667103 -1.1511469 -0.2655549 -0.9509096 -0.51406574 -1.3298378 0.9798733 1.8113735 0.35535443 0.8361962 -0.4062748 3.43019 4.6869564 5.7133117 0.40419817 1.6360215 -0.72347 -0.9226169 0.6278453 -3.7620728 -2.2697513 -1.7630455 1.1089305 3.5537057 -1.8688128 2.0989203 -1.33904 2.7900484 0.8601175 3.5896904 1.2980535 4.238608 -1.4762385 2.2774737 -3.862842 0.39858735 -0.5426565 1.8632973 3.7429476	Poly(2,5-ethylene furandicarboxylate)(1-) is an ionic polymer resulting from the deprotonation of the terminal carboxy groups of poly(2,5-ethylene furandicarboxylate) polymer. The structure of the conjugated acid CHEBI:55310 is not following the current format It is a conjugate base of a poly(2,5-ethylene furandicarboxylate).
10131032	-2.4245286 5.6698995 -3.1536849 0.21409118 -0.57731575 -5.8837767 -4.951524 1.3271103 -1.3841488 0.85739636 2.5472124 -4.347029 1.8217735 6.220644 2.516785 -1.059644 1.7018912 1.5151639 -8.601348 3.8771882 -3.6708045 -2.0311358 -1.4305769 -2.7217686 -2.3797545 -1.1017034 -1.3979383 5.165536 -1.404838 -3.5821033 -1.015262 -1.9881914 2.4482675 3.0745144 3.153657 3.3213997 1.5779176 1.6567566 -0.98110926 -0.14500697 -0.8505914 1.3618528 0.68339217 -3.0400164 -2.0867927 -3.2362976 4.781983 -1.260572 0.24619213 2.0633063 5.0887284 -0.21770431 3.1420386 1.8290575 -1.8383713 -1.8857064 -1.1751302 -4.634486 -3.4216745 -1.2479141 -1.7584833 0.12263921 -0.5401025 2.4001405 -2.806488 1.4664823 -0.13233165 3.0449882 -1.1272418 0.979273 -0.82026076 3.3920038 -2.6150005 -1.287539 -0.08945496 -0.6257521 -3.677386 5.413433 4.5647893 8.290163 2.3264728 -0.8892594 2.3375819 3.0697193 -2.1016674 -1.5106714 3.1721683 -2.3445556 5.083741 -2.6855772 -1.8545718 -3.0581346 -1.0096142 0.044770777 -0.67658955 2.7797413 -0.5869146 0.7147721 -4.975624 -1.3493189 -2.0330105 -3.3466556 -4.645925 -1.836792 4.0547185 -0.32091296 2.6081977 -3.115732 -0.569724 1.050958 -0.98595166 -5.372706 -3.920099 -1.7679882 6.98479 -2.8842492 3.1256928 0.69606125 3.0276816 5.349022 1.5846424 -1.4519613 -6.8532505 0.036353882 5.833348 -6.15973 6.000232 4.375926 0.64392257 2.8749819 6.632725 -0.8437804 -6.6599917 1.5242686 7.8287873 1.6177453 -0.90536094 -3.464117 1.9867017 6.363393 -2.2063096 -0.9519577 -0.3156714 4.0216966 7.9810824 -3.888532 -1.5491524 2.1436179 -5.597677 1.3828133 5.974162 -1.4926829 -12.934648 1.2898742 -0.75604606 -1.7708764 4.7485414 -0.018768609 0.67035997 -7.149041 0.57066774 1.0540205 -3.4300296 -3.708427 3.2016766 -3.9421396 7.661638 2.9808083 -1.2160035 -3.2119265 -3.321104 -0.78717697 5.1154785 -1.9706991 2.156762 -2.6669335 1.7462229 0.6451601 -1.432606 0.03881508 4.95313 -1.5259874 -2.6584568 -2.455281 4.62675 -1.45904 -4.6745405 3.744921 0.42052567 0.053611085 7.0699983 0.42301396 -0.46637028 -1.868541 -3.6254911 0.5209395 3.707736 -1.4497815 -0.4657942 -1.328424 2.0731378 -7.638164 2.5294747 2.1934226 0.53912467 2.4914913 1.1728771 -3.7397623 5.3210864 2.4684534 0.14695296 6.707332 1.8603637 1.2037096 4.2375154 1.7761055 -0.7409372 3.5354428 -2.1321554 -2.1529822 1.8546914 -9.793705 -2.9540005 -1.5679954 -7.636659 -1.1097275 2.9605932 -4.3186274 1.4655044 -2.3640049 1.6098304 6.073495 3.441796 -1.0446393 0.23233116 -0.78101164 0.9017962 0.22517636 2.0448074 -1.3652095 0.46203703 -5.533029 -3.6361637 0.30276528 0.16815805 -3.1555152 1.6289235 0.71641695 -2.5950694 1.087568 3.9710534 4.3169866 1.7052132 0.8522928 -2.9682293 1.4480276 2.9432588 -5.821927 0.6655418 -2.9183934 -0.7409301 -1.3609508 -5.289834 2.8078907 -5.196354 -0.13510469 0.35817152 0.64310277 1.3808113 3.0729985 1.5389006 -1.1857032 -0.45467415 5.4769197 8.186462 -2.9746532 5.565495 3.3013613 -0.54808027 -2.84742 -4.6411123 -5.560662 -3.7657533 6.0530005 4.127273 -4.352146 -0.11624122 0.9603442 4.1605115 -2.0177863 1.835287 1.0171578 6.6750317 -4.0358086 1.1924994 -3.64805 1.1130353 -0.46293497 -0.68931943 2.1277468	N-demethylindolmycin is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by amino and [(1R)-1-(1H-indol-3-yl)ethyl] groups, respectively. It has a role as a bacterial metabolite. It is a member of indoles, a member of 1,3-oxazoles and a primary amino compound. It is a conjugate base of a N-demethylindolmycin(1+).
21871794	1.415087 2.320587 0.79452616 -2.9046106 -0.013020162 -3.183919 -1.0488119 2.1305661 -2.5488164 1.7188627 2.2756813 -4.075109 -0.40366092 -1.2260315 -1.2555693 -2.1644425 -0.7409225 0.2998015 -3.731939 0.919073 -3.949293 -3.2985647 -0.20371409 -4.7921057 -1.0780542 1.7446284 1.3031015 3.1315393 -1.8767712 -3.4808152 -0.5407026 -3.2990553 -1.264855 3.1247876 2.599872 2.4255595 -1.0153433 4.6538267 -1.0746226 4.1370544 -1.9618706 -2.156134 0.08888386 -0.48417443 -3.8722672 0.76576436 -0.5896357 0.8751123 -0.19250454 2.9299622 3.1106317 1.6195676 2.261662 2.4121861 1.770679 -1.4836087 2.3321464 -0.6174001 -0.5499736 -1.3570682 0.299912 -4.368519 1.8982797 4.1157656 1.4837283 0.48401657 1.2282254 -1.2162595 1.1766998 -0.44512296 0.7357248 0.5893704 -3.0498292 1.1417717 -2.1370544 0.23552157 -0.7604288 1.6041366 0.44109872 1.0494909 -2.8859534 -1.8461096 -0.085411854 2.2522545 1.3529103 -1.8059905 1.1591306 2.1680455 3.5687618 -0.6667748 0.09103274 2.2429767 0.20559368 0.06998334 -0.27921373 1.2670423 0.16345483 -0.27730277 1.02492 1.0567571 2.272264 0.82588756 -2.3289354 -1.9227849 -2.7698064 1.1537057 -0.8985603 0.6809077 0.017121557 3.1629474 -2.4568381 0.15273306 -3.7236183 -0.46378422 0.96927434 -0.5039445 0.28561893 1.7287693 2.3591063 2.5078344 4.1229777 0.6012557 -2.5810492 -1.0955503 0.17001727 -3.5450637 3.1099372 4.5573688 -0.6797465 1.3932592 4.5043077 -1.6046951 -2.8648908 1.9154303 2.4678016 -0.98585016 0.6645399 0.57571214 6.425792 -0.36221224 -2.5266223 -0.4047718 -0.8277135 2.8629808 4.451572 -5.2617044 -0.49330604 2.97045 -1.5432175 1.3590603 0.39082533 0.10466574 -4.0719886 0.73559874 -0.88801336 0.6101266 3.3981829 3.4144833 4.458563 -0.23667538 -4.608903 1.1336989 -1.4142125 -3.373244 2.3182652 -1.8342004 3.3363667 2.203443 -2.4196432 2.6095417 0.9105883 4.088189 0.41811976 0.85452175 -0.7867555 0.010892212 4.834791 3.1514068 -2.861577 -5.8293834 1.5819043 0.25572574 -2.656309 1.0896368 2.5978274 0.8731254 -2.0685074 1.2558035 2.4089353 3.6317387 2.067861 5.560948 -1.0680937 0.3026954 -1.219995 0.84219944 1.4259732 2.110517 1.0282797 -0.38176143 -2.5601144 -0.53534585 1.3524802 2.5753121 0.485275 -1.9288468 0.67393124 0.24376386 1.27444 1.8802836 -0.7580858 -0.4507247 1.1179705 -2.1587667 0.37412846 -0.6246173 -3.061631 -1.9669037 2.3264623 -1.24493 -1.0250831 2.1931427 -1.4051776 2.6382062 -6.9160933 0.12215173 -1.3730648 1.1806607 -2.9141138 1.7044443 0.3191421 1.2384008 -1.855089 -2.3300128 2.1718073 -0.1691449 4.284314 -0.6812986 -1.7349102 -0.23678121 0.8083458 -0.14567986 1.1004509 -1.2676955 3.290634 0.18312813 0.009103548 0.20877841 -2.2614088 1.2571481 3.5023878 0.9738867 -0.8977337 1.6078793 -0.37011063 -0.9605923 3.4480877 -1.9257889 -1.5221426 -1.097986 1.7888331 -2.5439508 0.23572674 -1.7700614 1.7629147 1.687603 0.36111036 -1.9786385 3.5537357 -1.3727487 -0.73382056 -1.0554451 1.4244653 1.9133949 2.0883386 2.3235297 -0.21173333 -1.5114343 1.0113285 -1.3727474 -2.6289723 0.04489422 -0.5868009 -0.50438 3.867148 0.7292536 0.9237764 -0.8016729 1.9090348 0.26808274 4.4777956 1.3453312 3.2666156 -2.2584424 -0.06376101 -5.1610417 0.30411744 0.36449596 2.2190988 2.4137359	3-hydroxyoctanoate is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxyoctanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3-hydroxy fatty acid anion and a hydroxyoctanoate. It is a conjugate base of a 3-hydroxyoctanoic acid.
2541	-1.1200219 11.102887 -4.28696 -5.7552524 2.7258637 -6.268802 -13.841067 6.255758 -6.247718 4.340821 8.618042 -10.259741 1.8002542 13.125177 4.869577 -5.055336 3.4427526 4.073215 -13.804888 6.174933 -6.6266913 0.22058682 -1.4176052 -11.047778 -2.1123548 -2.1903112 -3.1083329 7.49288 -5.135468 -7.2705564 -0.8912535 1.9095387 3.3852499 5.992511 1.673926 7.644295 4.2145276 3.0602472 1.952417 -1.9142077 -2.5535119 4.07839 1.2991747 -5.452809 -4.54588 -2.7498462 12.577079 -5.549512 -1.181107 3.0111792 10.57623 0.70877707 3.995994 6.863322 -3.0523672 -2.6841118 -3.5354357 -9.233211 -8.191488 -0.514113 -2.4471521 -2.944184 -1.6447074 5.4506855 -2.324931 2.2949367 -2.690374 0.08733055 -3.1163309 7.662108 0.65344584 2.1498861 -4.6840267 -0.8514517 -3.9588943 0.5611526 -7.010883 10.019834 10.841654 10.981409 2.7713866 -5.2400646 5.2433543 2.995124 -4.672525 0.6356904 3.0805383 -0.9922729 11.997991 -5.9790006 -4.492184 -10.585652 0.083756015 -0.23366803 1.80605 2.7179203 0.011187606 -2.6073506 -6.784654 2.7196462 -4.6918015 -5.6282544 -8.171935 -4.4671564 6.8336306 1.4375398 2.2186277 -3.6404696 -0.30516744 5.579184 -3.2168841 -5.969779 -9.226806 -5.9961567 10.823825 -6.2301064 5.18288 3.7438784 3.9431307 9.795708 4.6325116 -3.034231 -11.653891 -1.9075886 14.12816 -7.836102 11.329505 8.634343 2.0906765 2.9329505 9.263565 0.6813622 -13.6931095 4.9304132 13.2355995 5.4264455 -2.9470532 -8.018441 4.9775124 9.74348 -3.9134476 -1.863711 -1.2422974 7.3345404 14.291437 -9.613392 -4.755104 4.8438883 -11.395707 4.323583 14.533259 -6.4415126 -17.803143 2.8701265 -3.2941802 -2.7890892 5.650499 2.8181417 2.5619197 -13.128292 -1.0568248 -1.8194437 -10.390192 -2.0185256 9.087529 -7.534934 16.29823 5.5881324 -2.623248 -2.6696637 0.27555588 -4.900139 11.630147 -2.9150107 6.3952713 -4.2640643 7.140485 -0.79233456 -6.0858684 2.1565118 11.162921 -2.958829 -5.492149 -3.0384228 7.950079 -0.3390178 -9.215758 6.8608055 -2.9189866 -1.5688164 13.172372 -3.3715858 -2.4414792 -5.0948606 -7.763601 -4.3998413 0.84712124 -1.6671411 -0.32930857 -1.6316074 3.66153 -13.900135 0.02362819 4.278254 -0.037965383 4.881911 1.0089768 -4.4600463 11.904328 4.566397 -2.4494622 14.134559 7.8289914 7.6306024 10.7727 5.534508 -2.3160818 6.548546 -1.3796432 -4.1251383 3.111708 -18.15351 -11.256437 -5.1827626 -14.934695 1.3451421 11.946069 -7.9162917 3.8480618 -6.390416 -0.44306058 13.461333 2.9113686 -5.8010206 -3.1910236 2.116006 -1.0458922 1.4821118 4.8766685 -0.21013331 2.057338 -11.697828 -7.149168 0.02143231 -1.0183058 -5.752837 9.56712 1.3381643 -6.1185336 4.209314 5.1729555 6.9784794 9.578541 -3.4681199 -7.003412 -0.14866135 6.530658 -9.094503 1.2183795 -12.785774 -1.4273872 -3.714344 -12.51569 6.4439774 -9.9359865 -1.8226514 -3.5997884 1.5617737 2.260806 7.3870397 3.479842 -0.52705973 3.205066 13.010594 18.534737 -7.2000284 5.171132 4.2518506 -0.18714416 -1.8914238 -8.269486 -12.169104 -5.5669193 10.747721 5.712219 -3.3536632 7.066163 -3.170477 6.2390137 -2.32269 3.1548178 2.2818496 10.100382 -5.0525856 4.7222443 -5.9293404 2.83414 3.7716715 -0.07752535 6.36683	Candesartan is a benzimidazolecarboxylic acid that is 1H-benzimidazole-7-carboxylic acid substituted by an ethoxy group at position 2 and a ({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl) group at position 1. It is a angiotensin receptor antagonist used for the treatment of hypertension. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an environmental contaminant and a xenobiotic. It is a benzimidazolecarboxylic acid and a biphenylyltetrazole. It is a conjugate acid of a candesartan(2-).
12367	0.7893156 1.5394592 0.33532652 -2.7119615 0.20548904 -1.4119611 -1.3688779 1.6467772 -2.6975718 1.2019922 2.4024007 -4.613405 0.27134416 -0.14966223 -0.8613672 -1.2232708 -1.0067205 0.5411399 -4.125373 -0.17653003 -2.9056294 -2.2382162 0.148652 -4.6832476 -1.1793771 2.0239835 0.108486086 3.4354625 -2.1882517 -2.579226 0.9178394 -2.0275335 -1.3465652 2.6856256 3.0783198 2.6871197 -2.1720798 4.4334264 -1.5598108 2.6828125 -0.9090412 -3.33576 -0.46548724 -1.4179276 -3.6333635 -0.17261384 -0.4832537 1.0989532 0.68752545 3.212353 2.5889604 1.2838986 1.9222276 2.0337467 1.2456572 -2.0667686 1.8935142 -0.508124 0.18267953 -1.7537963 -1.1133596 -5.095741 1.6653126 5.6830416 2.2901084 0.29181755 0.57645655 -0.6899985 0.40217412 -0.46367908 -0.2700039 -0.12899107 -2.6365967 1.7301637 -1.0358692 0.18516822 -0.3261601 2.7158062 0.7004926 0.9335772 -2.6497138 0.09562704 0.23599972 3.1134849 0.97609097 -1.3786447 1.8644369 0.70108306 5.5687213 -2.0881867 0.41002172 1.6558772 1.496885 -0.8246897 0.49012876 1.1693064 0.10000073 0.5788974 1.7569151 2.6867602 2.0728676 1.1965655 -1.985507 -0.5052724 -2.4558375 1.9578725 -0.1964487 1.5551888 0.16590759 3.1625423 -2.1778693 0.4684962 -3.315042 -0.9050025 0.22196664 -0.5029084 -0.7784043 2.1505198 2.3278089 3.3482406 3.6518497 1.9519246 -2.453715 0.17873709 0.58397555 -4.6890583 2.888899 4.1929336 -0.3183563 1.6821253 4.952433 -2.1860633 -2.5134153 1.5375936 2.3306215 -1.138502 0.9707296 1.5644847 5.4207006 -0.2691785 -2.9937937 0.36357424 -0.9313637 1.9214026 3.7535465 -5.7592287 -1.7172561 3.1712801 -2.6069915 0.9372554 0.23675781 -0.5710741 -3.8317456 2.2919517 -1.3316307 0.42069608 1.9919693 3.8811743 4.6515417 -0.58350205 -3.1922138 0.9063216 -1.8114009 -3.3654091 2.5088353 0.46590176 2.4479523 3.019261 -1.4035606 2.32094 1.0333471 4.6496296 -0.79364645 0.57487535 -1.6369101 -0.46027148 4.919731 2.7574472 -4.735809 -5.7413626 0.31366956 0.5260995 -2.0535698 0.80378765 3.1049998 1.7020843 -1.0251756 0.7496917 2.1567483 3.7441256 0.5467706 5.1113234 -1.2579896 -0.6178761 0.52626216 0.17620164 0.6482836 2.469353 1.7778102 0.75795233 -1.4570746 0.13391314 1.1793532 1.7016386 0.51633126 -2.3519197 0.27037105 -0.30428737 0.3285482 0.47928268 -0.97924316 -0.71325076 1.3041282 -2.822506 -0.2780158 0.22808796 -2.2612708 -0.29038724 2.6414182 -1.5754567 -1.58959 1.6926147 -1.4121914 1.9895003 -6.8322253 0.7307284 -2.004183 0.30425087 -2.5691428 2.602572 0.51377064 1.0319492 -1.7597909 -2.1292992 1.435945 -0.43958712 3.5927088 0.061108004 -1.5082353 -0.22383396 -1.1497655 -0.15584826 2.0972922 -0.5467391 2.15738 1.2647623 0.38245845 -1.0029281 -1.9698441 1.8646084 2.2542844 -0.14778881 -0.4398859 1.4836634 0.473298 -1.4619117 2.3876698 -1.7764109 -2.1954637 -0.6811874 0.99874645 -1.5227594 -1.0459783 -1.4405187 2.354529 1.1750238 1.1633011 -2.522311 3.1724262 -0.9413471 -0.70226586 -2.5870388 -0.4035052 0.5711152 1.5057684 3.1510365 -0.75782144 -0.7199247 2.6959534 -1.7319345 -2.5976923 -0.16132346 -0.93214506 0.4279013 3.8612792 1.407319 -0.14255752 -0.25635165 2.5085366 2.0544844 3.2169116 1.4614377 3.2122402 -1.7836485 0.32906944 -4.4824266 0.99333274 0.22878592 0.9115389 2.0677903	2-nonanol is a secondary alcohol that is nonane substituted by a hydroxy group at position 2. It has a role as a volatile oil component, a pheromone and a plant metabolite. It derives from a hydride of a nonane.
132282466	7.7793803 23.513647 5.7870827 -10.227403 7.711795 -31.347559 -4.5401278 17.540915 6.634235 16.19151 17.841484 -17.483156 -2.669386 10.711394 6.957176 -8.45614 9.829298 0.93248856 -45.378136 17.619907 -23.277592 -24.458523 -21.897182 -24.677221 -21.517723 11.969502 5.1123433 26.11385 -9.682781 -17.247335 1.3809826 -1.9435326 3.957327 20.800104 29.982216 10.958042 0.14556968 29.023819 -1.8773587 5.0989347 -16.61912 -3.1200728 -5.118755 -8.127027 -23.5108 -0.6429374 5.744996 2.3756967 -2.4099412 18.446295 25.340233 -0.74429256 17.56211 12.107139 24.070198 -8.668492 1.1252943 2.6573665 -7.8698397 -14.705535 3.9043932 -18.120546 11.094608 26.011538 -3.0449827 -1.8313118 5.8080416 3.011232 7.6724195 -1.9280504 0.88526326 7.8540297 -26.683687 14.715463 -1.1642436 1.6589917 -24.140856 17.179916 6.8403077 9.041378 -16.676188 -11.991958 -0.5124876 13.916046 4.806317 -4.585264 14.980261 6.998588 25.468254 -15.795637 -3.5336635 1.633068 11.674265 2.9699922 -7.235711 -3.5304224 16.604847 -3.6360261 9.1057415 5.9259114 16.192955 10.776176 -17.488895 -2.843409 -1.1361183 3.4059317 1.4923446 -0.5163491 9.426799 28.79803 -22.977371 0.35555077 -14.589808 -4.3265166 19.78826 -7.1286154 -6.1119947 6.248455 19.68642 20.652084 26.075668 1.5815556 -30.885702 -1.952305 15.807629 -37.425488 36.86109 22.123247 -9.197141 26.36301 18.242916 -3.4540997 -24.734184 26.274239 36.482216 0.09456861 12.974335 1.3800414 36.81622 21.42456 -7.137811 -4.169028 5.3880715 19.797441 37.78296 -32.318756 -13.477085 38.092285 -32.63599 4.7399216 20.296185 1.8818805 -28.49575 6.1249866 -11.643526 9.862052 27.23547 28.978035 37.071945 -14.959994 -25.064205 2.8124945 -27.591913 -13.116792 13.812287 -10.090595 40.109875 20.97759 -21.053518 1.1639049 11.379504 19.896624 12.575569 -6.638884 -0.9266261 -6.920771 35.282753 14.713096 -9.835793 -10.03667 -0.58207744 -1.5718315 -12.919945 -1.168835 19.66851 3.4274392 -2.7080035 -7.4339023 5.6790705 2.7630913 18.986057 20.189636 3.1439471 -4.698715 -3.6825504 11.932896 4.296469 -0.02544415 2.0866456 0.8613421 -10.931346 -10.096094 16.582363 21.364912 5.8421893 -2.2388077 1.7032282 -4.716295 10.912542 14.360919 2.8355227 3.4775796 0.74677557 -4.094962 0.34960198 14.097324 -8.58029 7.0196404 16.727962 -5.2649984 -5.8750997 -5.30617 -11.371559 12.968729 -27.275963 -11.000743 -12.427982 2.1170058 0.381498 3.0705073 0.2621886 14.047877 -8.364273 -6.8142295 -2.6542385 2.020693 27.259851 -3.963713 -10.234465 -7.842332 3.626424 -2.7472 -0.5340693 -6.5413504 15.859264 1.668294 2.8124614 -11.8048315 -6.10937 2.2497509 18.787655 8.066007 3.293809 4.1635313 0.037116177 8.669093 9.024374 -29.869827 -11.15224 -4.0403666 -6.2777395 -13.412242 -5.621953 -5.148987 9.55168 -5.7021127 12.358971 -0.5303123 15.365457 -8.418599 -3.9053793 3.6719818 13.6063175 -2.3301723 25.485264 16.399149 -6.059634 -17.745584 5.2674694 1.002256 -1.5383333 -8.029745 -9.041977 -0.49866265 17.73727 -11.05429 -1.7848829 -8.524052 16.437145 -0.4280309 17.074785 -5.9755116 23.015362 -5.8203053 5.409852 -24.693634 0.8314684 6.823802 10.280432 11.35437	Oscr#27-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#27. It derives from an oscr#27. It is a conjugate acid of an oscr#27-CoA(4-).
90658866	4.9446154 6.575925 -3.7210727 -1.9496654 -5.719947 -6.5150294 -5.1416373 -1.2777561 1.2668349 8.419023 8.459969 -8.3206625 -0.62290066 11.738703 2.6663582 0.98592913 9.747774 -2.218018 -9.330507 7.043628 -7.7400055 -9.384559 -9.189175 -0.20661286 -8.802411 1.8759377 -0.48062512 14.976679 -1.2038287 -6.820297 0.28973424 1.2494773 -1.4783487 6.2211175 9.74618 1.8822596 -1.3200092 4.6682096 -5.0209885 2.652042 -5.702991 2.649684 11.48446 -2.5037766 -1.4552217 -2.872289 3.478252 -3.075171 -3.4514875 3.9154458 5.9058633 -3.6320581 3.0262895 -0.86809534 1.8797553 7.995462 0.28699386 6.391339 -1.2253354 -0.14472018 5.6748776 -7.3064384 -3.6326976 10.004186 -4.612827 -1.1359382 3.5182745 5.4950686 1.4450872 -2.2798 -3.8530166 1.9491885 -5.2828274 -1.6616493 5.4531074 -5.6054096 -1.1003933 9.87993 4.5337844 5.831276 -3.107273 -2.812859 -0.9924208 8.819244 2.4975069 -8.620141 3.3838108 -3.5065298 14.223185 -5.311496 4.2754064 -2.67715 -4.326666 2.8687768 -3.426085 7.6399345 -1.83672 0.70018095 -6.2338715 -1.3361316 0.18216883 -10.485811 -8.902816 0.046255022 5.409776 2.8415332 -7.6670976 -8.179984 -6.5282726 7.843895 -8.864915 1.7812935 3.9662502 -0.4995466 7.138755 -4.189984 -0.75016814 -1.676657 4.504594 7.8333197 1.912773 3.789441 -5.074603 -2.8037326 7.4025745 -9.234096 9.509764 5.5777526 -4.28656 7.962597 4.109981 2.8183398 -10.285148 0.01736784 8.729293 3.9034956 5.3284044 4.2001967 10.007221 6.567407 -5.9795103 1.0096755 0.17895842 5.6832323 -0.014345698 -5.9251046 -7.036698 3.5407567 -2.3852472 -0.5843314 -4.4741664 -3.831702 -7.648854 2.4574552 4.6971126 -1.3283932 6.0356574 3.6615283 4.4751487 -3.0806603 -4.0209923 2.7597387 -7.2536573 -4.5093746 -11.357045 -3.442086 8.662385 0.7132056 -4.843873 -3.1324117 -1.5288095 3.4404092 1.4844065 1.351788 -2.4332726 -3.597206 0.514328 8.395133 -3.4603043 2.0263543 -2.200145 5.165097 -9.610514 -0.67788756 6.4451017 1.0553703 -4.42367 2.555308 2.208557 3.0000877 8.882101 6.495233 6.938828 -7.999579 1.8633616 1.2708251 8.911418 -0.27778828 1.6283913 2.1419024 2.3604198 0.22885615 5.992057 7.0938306 4.7340426 6.383751 4.9102564 -1.5215647 3.0255663 6.0870876 0.4713 -1.5363753 -4.9721656 -5.6831403 4.216899 1.1483426 -0.07845664 -4.137045 -0.71002936 2.528022 5.062666 -5.6550684 -4.5584197 0.46527308 -0.17674732 -7.3098907 -2.3123 1.9062476 -0.58238494 4.958765 -0.10840848 -0.088688344 4.425935 -2.6627035 2.603355 3.3285897 2.7020893 0.20952964 -0.65990376 -9.413268 -6.121266 -1.5954762 -5.3489127 3.272958 -6.3821754 -3.4580872 -0.5892954 5.1101494 -3.1061587 -5.479349 4.0373178 1.763223 -2.2169316 3.158481 -1.8595859 6.4756603 5.25249 -2.1228 3.6751578 2.3825474 -7.2647743 1.1621127 -5.3575625 1.4025221 -6.2871175 -4.8363843 2.6018772 -2.5237782 4.206398 -2.2661111 -0.7506896 -0.8807336 -4.909709 9.702748 7.8505254 -2.5000346 -1.6800469 -0.5191891 -3.2904398 -8.573476 -11.231378 -3.648236 0.41934 2.4479618 1.3984268 -7.7220697 -11.158705 -0.13109179 9.002986 4.0499973 2.9256432 -2.2198668 11.781504 0.3926378 -4.7699547 -10.268098 1.3317826 -3.605288 1.9153783 5.1302876	9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid is a steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing additional oxo and hydroxy substituent at positions 3 and 9 respectively. It is a steroid acid, a 9-hydroxy steroid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate. It derives from a hydride of a pregnane.
129626704	-2.2459304 14.356694 2.709946 -28.749264 -2.2717052 -22.428682 -1.450513 10.900623 -10.670316 2.0517323 11.038586 -21.08543 -1.6028314 -9.377398 -6.3751073 -14.204184 -2.2838426 -3.1022317 -24.740938 11.030941 -24.577723 -18.787006 -9.925905 -25.731071 -13.405205 8.178931 15.989509 17.864866 -14.558072 -20.373983 2.4354174 -13.801669 -2.1941273 23.114027 13.597167 16.409267 -4.38042 22.198307 -5.647128 26.208635 -8.266816 -5.700099 -7.5022993 -5.2457876 -32.22003 -2.1679986 1.6730984 9.003072 -7.256984 24.206064 20.056297 7.3696547 5.416412 13.76352 15.66965 -4.489048 16.033415 5.822037 -0.5003848 -12.167681 -1.7670758 -17.11388 22.712864 18.099058 -12.632216 9.974724 19.01526 5.0875344 3.2776573 3.0406044 1.9311069 19.7804 -22.336418 2.7395964 -13.430163 -0.45469722 -17.034868 2.5963898 5.046816 18.600405 -26.706072 -13.277782 -9.66385 16.071684 15.361165 -12.454774 -0.009470932 17.262941 30.102596 -2.2500114 -5.3587313 2.8194869 -1.4790525 13.317913 -3.1825092 5.5944114 4.202332 -2.6206968 -8.521869 12.334698 9.886834 7.0967226 -13.121183 -14.634326 -3.0270553 -7.968431 -11.126852 0.07330902 -2.3094587 25.934168 -23.534376 -12.367391 -23.863106 6.1645055 5.5113416 -5.8980384 0.97166383 16.593311 4.3178124 23.122114 14.115594 0.82077533 -17.927353 -1.5894307 11.910744 -31.278467 35.67997 32.294712 -4.7065883 12.817165 35.496708 -4.1000643 -19.796782 24.141449 20.611378 -5.768771 -8.419656 -0.51639825 44.21768 1.4455701 -9.572819 -7.1378317 2.8713634 20.0364 28.109974 -39.891327 -7.6377144 20.922516 -23.167885 -0.103531644 7.022026 -0.7800319 -15.245405 12.043135 -5.4109654 0.09347881 22.39913 18.430279 29.82805 -12.668413 -32.361645 0.021572389 -15.12465 -20.784695 12.567412 -17.841589 32.373314 12.9056635 -18.036676 7.1294127 -1.4673727 21.764269 6.0831413 1.3218341 -6.1477246 -12.914632 39.334946 32.347786 -35.570976 -41.848434 15.193151 -5.295062 -16.154165 13.751025 19.187395 13.049544 -6.426955 8.299822 11.260582 21.744617 21.316177 25.884802 4.4020734 -12.604986 -5.1960826 -0.33193144 10.852849 14.391714 6.9544206 -2.5813239 -17.412546 -7.5051765 7.961468 21.131865 -2.6134806 -10.385435 12.55071 10.300795 9.553031 13.572929 3.143545 -4.578979 1.8792402 -11.096652 5.7562447 12.226576 -24.425985 -0.71632993 14.367342 3.2705934 1.5134215 13.745511 -15.313143 12.318926 -34.02598 1.333894 -7.6338167 13.296931 -19.316895 14.959731 1.6335304 6.5845103 -25.666222 -12.721788 11.112236 7.270628 19.642973 1.2249907 -9.655192 3.0920792 10.827354 6.532721 1.8752921 -7.010339 15.004655 -9.855865 -0.48140228 -5.038695 -15.094916 9.315766 24.735699 7.4530044 0.9065606 9.810914 -9.40339 -4.2349515 23.356094 -11.583306 4.076415 -3.2605608 7.8924417 -20.211765 -4.858862 -1.2732483 12.332242 4.08866 9.391944 8.806309 18.808027 -16.271683 -5.7111607 -1.3747417 9.704108 9.802692 25.395033 5.0783453 -5.904233 -4.4167438 -5.760777 -2.6949406 -16.656925 4.485705 -1.4315481 4.8964887 26.675001 0.80112875 -0.20551503 3.881116 15.258619 -1.9836427 30.300417 -2.5356 20.75146 -13.541737 -1.5673406 -25.942816 1.287357 1.3169639 15.053944 11.105439	Ttds-Leu-Ser-Glu-Thr-Glu-Thr-D-Leu is a seven-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine and D-leucine residues coupled in sequence, modified by insertion at the N-terminal position of the flexible and hydrophilic PEG chain 1,13-diamino-4,7,10-trioxatrideacne succinamic acid linker (Ttds).
146026565	3.6747143 12.15951 0.83138204 -21.072563 -2.2006385 -23.276337 -6.190422 8.81661 -10.049107 4.098615 11.3062315 -17.408195 -0.009323433 -3.5524473 -5.3072705 -10.562335 1.1011384 0.9107089 -12.619567 9.169983 -20.49482 -10.341797 -11.885444 -17.972073 -7.5124636 5.631504 11.237043 15.3194 -9.94166 -13.899105 -0.48473316 -10.604706 0.47638106 15.000971 9.838158 6.9407935 -0.68005055 7.8999977 0.25420427 19.113062 -7.7024546 -4.0278454 1.0532681 -1.0112236 -20.63775 -2.679265 3.8586402 3.6607084 -6.799544 13.559709 16.634212 4.779905 3.4762845 10.726265 9.677094 -1.2063795 8.889959 0.21596812 -6.091452 -2.548867 0.5174409 -7.7416344 10.375107 7.797317 -11.636959 9.568186 9.794973 6.871838 2.2052453 1.2185323 1.5861254 14.381306 -15.709675 -1.9260005 -8.572423 -5.0710435 -13.1504545 3.0418537 7.110964 17.810408 -17.789423 -15.388745 -7.2424974 14.953317 12.642132 -11.284094 3.7493737 9.415106 17.716553 -1.987167 -0.9907364 0.018579006 -6.408635 10.510114 -7.152004 6.2968073 0.011697069 -2.180664 -12.945475 4.1691546 4.9300966 -2.0555758 -15.730016 -11.0561905 4.4190555 -5.8732 -8.2659235 -6.8975663 -2.7249932 18.024223 -15.999965 -10.714878 -11.309014 7.0636086 11.446332 -8.474101 6.931478 7.352915 9.414725 15.0011425 9.85124 -2.7440333 -13.749332 -3.5954902 14.093526 -22.026201 26.26159 24.955494 0.95741117 9.221036 25.06078 0.83597636 -19.7315 17.033384 17.12977 -2.150783 -0.17011234 -2.3551135 26.80452 2.8268714 -3.4001853 -9.10049 5.9588785 18.584047 20.607956 -21.4416 -3.2414906 15.081015 -15.401532 0.13495481 6.461938 -0.88583815 -14.9200325 2.3771417 -2.903518 -3.294835 16.905401 8.056752 15.664021 -9.754097 -23.85312 1.7718182 -13.992395 -16.808012 4.4139376 -19.88211 27.88218 9.731816 -13.205242 -0.94218814 -8.8328085 11.264603 7.619012 1.7835488 0.12131267 -11.090375 20.20084 22.54191 -22.653812 -24.066584 17.51741 -0.684996 -12.612217 7.570637 13.124669 2.0810258 -7.656374 6.188928 8.072196 16.953629 22.754765 17.789106 6.0701485 -10.354169 -14.128564 2.7731497 9.020195 6.983551 3.5518088 -1.8776133 -8.67142 -14.101558 6.7177567 15.916283 -0.62730217 -2.899297 13.353158 8.594238 10.713979 15.150221 3.3722868 0.63839686 2.154082 -4.4206223 8.711931 7.248308 -16.29385 -5.3839035 4.446978 1.8354028 7.654618 -0.65570045 -13.307138 2.2412133 -21.485554 -1.1245006 -1.3416853 1.2662328 -17.339268 9.752935 -1.841711 4.291496 -14.242856 -6.539818 8.747953 7.544077 12.16542 -0.17217602 0.91720206 3.0780349 9.119675 -2.2296898 -6.7530775 -3.9181824 3.2501268 -10.963567 0.9084824 3.0389457 -12.366707 6.788361 20.861456 10.711146 -0.605845 9.519552 -8.866559 4.569316 19.39701 -11.747689 5.580251 -7.2055106 2.3946152 -12.687211 -6.4040284 1.3821284 -2.0705109 0.70987874 2.6547492 8.326978 18.189566 -3.5374217 -5.358319 0.73560065 6.5412545 16.050022 20.0638 -8.462862 0.6508109 1.277038 -10.497032 -6.1935554 -17.604563 -3.6788971 -7.0182266 6.0979342 16.326763 -4.6031094 -0.21169676 0.5596704 11.297307 -4.012655 22.971571 -1.6228744 16.069128 -8.842889 -4.3373785 -18.662518 4.458147 -3.4337363 10.634676 8.934328	Neurotensin (1-7)(1-) is a peptide anion of neurotensin (1-7) resulting from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-proline residues, and protonation of the side chain of L-lysyl group. It is the major species at pH 7.3. It is a conjugate base of a neurotensin (1-7).
54672536	-4.312651 9.985834 0.78936577 -3.245922 0.3408044 -27.825958 -3.982388 1.6129243 13.216506 4.2340527 5.5790267 -12.604698 -12.60819 22.387514 12.497978 0.17593561 12.443546 -9.200092 -37.68436 16.484104 -10.988122 -22.404263 -10.960989 -9.996888 -8.725612 2.0145864 -1.0859255 14.090321 0.5800644 -7.297889 3.3940837 -0.93070257 7.7989473 11.739301 20.616728 2.5745828 -4.220796 11.691281 1.2493123 -2.9652119 -13.929082 5.5846972 -3.0138752 -6.179156 1.1787208 -3.4581919 7.498483 1.2853959 1.5318995 28.393797 12.850839 -3.744665 12.1119 2.9471006 14.073693 4.100595 -10.163734 6.1049414 -6.9510384 -0.87245345 0.8814827 -9.485409 -2.6239965 6.973223 -6.416151 -1.2973303 4.4583464 7.132833 -2.4970872 -5.2675815 2.5063963 2.5585747 -11.309416 6.891114 -0.9085245 -11.699151 -24.29142 23.430536 8.13216 10.148098 -9.602019 -12.019672 -3.5180895 2.7484972 5.6233673 -3.7875369 7.676542 -1.8976047 16.74116 -9.425877 -3.3803551 -9.274673 -2.0738912 1.408546 -0.70956457 -4.0276217 9.143422 2.7869792 -3.06005 -4.132567 8.8286495 -10.155681 -19.597155 -2.2006361 18.643276 7.72053 -1.5656906 -4.444679 3.0324624 3.3700447 -12.71375 4.8232436 2.2866576 -2.194379 24.05361 -15.170484 -2.7478354 4.123498 14.935168 13.758536 13.425988 3.8883786 -15.928644 -7.9502163 14.029039 -27.558142 20.719456 13.230313 -20.597967 8.752326 0.78782016 4.7701273 -20.386497 15.771963 32.280643 11.302234 4.206446 -9.103222 15.873713 22.42987 -10.498753 -2.4002197 1.0111434 8.577021 30.403961 -10.787783 -8.986197 16.031382 -18.490442 1.874291 18.024904 0.35743788 -21.955809 5.944125 -5.928859 7.981408 24.078894 8.928727 18.446949 -14.736115 -19.903316 2.3912158 -9.182877 -3.7899377 14.364154 -4.250707 38.72389 12.770658 -12.049308 -5.792623 9.659767 14.48579 13.167075 -4.5105596 -1.3228441 7.9363585e-05 13.97224 10.61711 -7.583874 3.023279 -8.154059 -0.1163442 -20.197397 -3.516773 4.1018066 -6.4105787 -2.0947442 -4.9362073 1.3836557 -0.9734299 12.599722 3.7023368 3.8511717 7.651479 -5.2981515 4.799589 5.172202 -0.41143972 -0.20262736 -0.89730906 3.0630505 -8.978692 8.014585 16.721348 4.887911 -0.12814713 -5.4213824 -1.1108047 3.8882751 9.255601 -0.33462125 2.3823695 -8.471397 -3.3956904 -1.2409575 10.768314 -0.5102664 4.8739057 0.60291237 -11.0913105 -0.06268487 -12.05855 -5.9808316 5.579278 -8.728179 -11.8475485 -0.89989734 -0.49652 8.424821 -3.0575888 4.6286907 11.208776 6.844796 0.1786412 -8.416892 -0.84978366 8.64528 0.94908905 -13.673832 -8.809165 -3.9160814 -9.123557 -7.5352426 -0.30490384 11.416451 0.898876 6.441336 -7.051805 -5.344698 -3.0926187 4.252213 9.229062 -3.4532156 7.774251 2.5513494 9.226628 4.24267 -20.972755 -4.0704937 -1.2581638 -10.727999 -8.28768 -3.364256 4.612537 -6.8726506 -3.8415444 5.3540354 3.7081258 9.939041 5.2805448 5.9942265 -4.0786595 -0.5789753 11.537885 25.588415 11.851251 3.5830443 -2.0132873 7.625617 4.858323 -8.370354 -12.567348 -2.991257 8.543706 12.926526 -14.094389 -4.184119 -6.559824 20.024715 6.037955 2.2223027 -5.826987 26.108438 -4.494928 5.5146313 -19.412827 0.4273029 -7.6894155 8.493447 7.1286283	Hermannioside B is a glycosyloxyflavone that is kaempferol attached to alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. It has been isolated from the whole plant of Anthyllis hermanniae. It has a role as a metabolite and a plant metabolite. It is a glycosyloxyflavone, an alpha-L-rhamnoside, an alpha-L-arabinopyranoside and a dihydroxyflavone. It derives from a kaempferol.
447874	-3.4108744 4.779601 -2.9070086 -3.5144982 3.933152 -7.863544 -9.5035305 4.974306 -4.070095 2.9617288 5.80491 -7.3715487 1.6615908 10.385191 6.4039793 -1.7084959 1.820699 1.7936524 -9.860357 4.013949 -6.133455 -1.208857 0.7080364 -6.5801463 1.8049673 -0.41708317 -2.4096766 7.307209 -4.1157384 -3.4130464 -1.1638623 -0.4378015 5.064233 2.541879 -1.4971174 3.6353827 2.8861344 1.9034538 1.5290672 -0.9178023 -2.4078827 3.6059954 2.27019 -3.5701525 -1.1001669 -2.4530582 10.30206 -4.3717723 -0.14233032 3.0876842 5.6374645 -0.14726222 4.122381 3.407373 -3.5607662 -0.7798189 -5.108365 -5.7300167 -5.74353 -0.90554774 -2.939295 -0.21034628 -1.2530471 0.39945683 -1.7266355 1.2968624 -2.3568897 -0.16128895 -1.9907211 3.5377421 0.03262025 2.370492 -0.29297313 0.38277754 -2.9714196 -0.01565373 -5.73873 7.326991 7.133426 7.655212 3.8939803 -2.7418025 2.7663443 -1.3131789 -2.7248394 0.7028157 2.2547486 -2.8493536 7.9141617 -3.2810702 -3.5901995 -9.635453 -1.3190302 -0.4282797 1.7731261 0.36194247 -0.7790305 1.0323601 -7.9750066 0.15416965 -4.803946 -4.1358027 -4.978901 -3.393976 5.49179 0.1686508 0.34186602 -5.7356195 1.5633031 1.0832925 -3.9960144 -4.5566106 -4.151268 -3.5081766 8.967622 -4.9745445 5.2068286 1.595638 3.3990238 7.116534 2.3279374 -1.9937534 -7.7360144 -0.9874563 10.482494 -5.888678 5.2825694 7.0724816 0.9912272 -0.042024434 4.577448 2.5883722 -7.567507 -0.49047804 8.584104 4.9865093 -3.526894 -7.6886244 1.339756 6.7580614 -1.4273857 -0.20786044 -0.09498902 5.5507393 9.779253 -7.416459 -0.8508804 0.19831085 -9.082605 1.8696716 11.865924 -4.7002954 -13.945412 1.3740044 -3.3076804 -0.050820827 2.8813767 0.21598294 0.42199367 -9.788265 1.0236251 -0.39389843 -4.5445514 -3.4798675 6.910261 -5.133674 10.082789 2.6230206 -1.7422308 -4.1981616 -1.8634638 -3.1781025 8.508027 -2.2665732 4.0928187 -4.5348444 2.683452 -2.8412955 -4.163612 1.0934545 8.051214 -1.5676101 -5.2785134 -3.23843 6.3992004 -0.95461494 -8.127893 3.228884 -4.0830054 0.14529443 12.549852 -3.6017265 -1.3917539 -2.1961732 -6.697773 -3.45205 2.2748625 -1.4431176 -2.2073247 -3.3866048 4.4571996 -11.448583 1.6152258 1.6894867 -0.5283984 4.7438335 -0.26056004 -1.0236286 10.221307 4.4109015 -0.9008781 9.308569 3.0832744 5.1351566 5.622349 3.5060785 -2.419814 4.7110515 -2.461691 -4.0523663 2.7922773 -13.466982 -8.4911 -6.0508213 -7.519899 1.2296377 8.897413 -4.3781657 2.1259012 -5.6036367 -0.09431724 10.665248 3.3682432 -3.7479086 -3.516504 1.8026944 -2.8139675 1.2612212 3.1573524 -0.40673715 0.90807515 -7.3335085 -5.1281486 0.09970521 0.4247012 -2.460855 6.1898956 0.63752735 -5.3140697 1.8397453 2.1497219 5.286535 5.8003955 -1.5624894 -5.3704085 1.1362418 4.265633 -5.3354197 -0.06289165 -8.329485 -1.5476699 -2.6186857 -7.6881857 6.8983006 -8.663625 -1.1389889 -4.4950666 0.0031382293 0.57642686 6.321119 3.21422 -1.333638 1.2001356 10.355583 13.2596445 -5.803499 5.0210094 5.632468 0.043103136 -0.29399315 -5.69686 -9.735778 -3.8229377 8.662457 4.0327263 -4.973479 5.292032 -1.9029582 4.1219964 -1.1274997 2.2070732 3.0528193 5.921088 -3.2522721 2.1560354 -3.259706 1.9538939 0.3171812 0.19553757 3.495563	9-(4-hydroxyphenyl)-2,7-phenanthroline is a member of the class of phenanthrolines that is 2,7-phenanthroline substituted at position 9 by a 4-hydroxyphenyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of phenanthrolines and a member of phenols.
6430826	0.80481637 1.2081593 -0.072700724 -3.1377447 -3.6183577 -1.3614881 -2.2027826 1.7356417 -2.4319 5.379921 3.2304444 -1.6554219 2.8480287 1.3733752 0.7511932 -1.317955 4.078623 -2.2017148 -3.4765716 -0.06768231 -0.7152896 -3.2840955 -3.1206083 -4.871488 -3.1653578 -1.2574983 2.7030349 6.7380786 -1.106358 -2.0218887 -1.1077244 -0.9351412 -0.8532795 1.1140854 4.0415506 1.9382458 -0.2869683 3.6144528 1.0839576 1.5902109 1.129142 -0.56907576 0.9751576 -1.2986362 -1.1855942 -0.5688517 -0.77360237 -1.0660714 -0.9041785 1.8059171 4.130297 -1.3399428 2.4220371 3.1929152 2.167145 1.212082 -0.70857656 1.0697209 0.82510644 -1.517552 0.9978697 -1.018419 -0.74502087 5.1029696 -1.3530929 2.6870928 1.3875624 -0.94325453 4.083724 -1.0660932 3.1836994 3.0515263 -4.444675 0.51613915 -1.0611526 -0.7245509 -5.678196 2.0439432 2.312184 1.2858276 -3.8029718 -0.8932616 -0.8260144 3.300861 2.9341557 -1.3667643 -1.7920811 -1.182645 2.4897838 -0.21692336 -1.3019434 2.3128886 2.647811 3.132955 -1.322193 -1.1538386 1.7022234 -2.5382414 -0.29487076 -0.46173716 3.399635 -1.8010157 -2.8793654 -2.0156028 -3.010863 1.1822304 -2.1497838 -1.5992659 2.1213522 2.5671444 -0.8015706 -0.99259657 -5.376257 -0.6931706 -1.8270003 -1.4866769 -1.1845407 1.8074657 1.966556 3.6723843 1.8869216 -0.08082631 2.7462137 -0.9948331 1.0798718 -5.0457063 2.8758485 2.028751 -1.5993911 1.6180092 1.5895611 -2.0212708 -5.672856 3.2144895 2.9706368 -0.6122108 -0.9990953 0.83775866 7.581599 2.512491 -2.1225793 -1.0735555 -0.76770467 4.4035177 2.7724957 -8.129884 -0.9443917 1.5249339 -4.163232 0.9434037 -3.1603503 -0.13388377 -4.54174 3.138826 3.493145 -1.3775631 0.20547715 4.826572 5.5372653 -2.7084506 -4.304856 2.9222054 1.1567179 -4.487914 -0.38608757 0.18799295 0.6080737 4.4282165 -2.8289616 1.3780626 -0.93520045 3.5276325 -0.3892166 0.9411472 -0.7555921 -1.215128 5.2320294 2.6664288 -0.6676514 -1.6968464 2.6356452 -0.34018284 -2.9018748 -0.26692754 3.8018064 -0.2565218 -6.897232 -0.47948208 0.5421994 0.61077493 3.756594 4.04684 2.0297084 -1.3411864 0.20126292 1.0094036 5.6106334 0.35881847 2.3531184 1.7561302 -2.0340252 -0.16299781 1.7871535 2.1271265 -2.434771 -2.8582735 2.1110487 -1.9447958 2.070728 0.78632516 -1.382103 2.000596 1.0742953 -3.58792 3.1732612 -0.597175 -0.15710582 -3.3470087 3.2184498 0.8357599 0.42927822 6.290787 -3.1402295 2.7816055 -5.8064785 3.7717867 -1.3675618 2.7017117 -2.1664462 1.7758415 0.15988204 0.85726666 -0.16942692 -4.3245316 1.8697193 0.34197605 1.1445416 -2.6730793 -3.1701605 -3.6167905 0.98626465 2.3965156 1.3187408 -2.5764475 -1.0948479 0.46969348 -0.93169045 -0.06889847 -2.209777 1.3156826 1.7144934 1.5546818 -0.7122304 0.07274236 1.3267702 -0.79873776 3.3353448 -1.9304203 -0.28533798 -1.7069162 -0.71674013 -3.4192698 -1.9757053 -3.0846357 -2.5971026 2.8717241 2.3775468 1.0347284 1.6967063 -1.1719983 -3.925451 -0.5893122 1.9677328 3.080315 -1.0052456 -0.8144996 -0.63116586 3.0997267 0.97658026 -1.5015035 -7.084999 2.8685648 -2.537826 -0.30074957 -0.44862086 -1.242377 -0.6828912 -1.2862701 2.5091693 1.4784636 3.966686 1.0148653 2.2655003 1.4174292 -0.85979724 -3.0111806 1.8910522 1.0017176 0.7272203 2.9179676	Ipsdienone is a member of the class of monoterpene ketones that is octa-2,7-dien-4-one substituted at positions 2 and 6 by methyl and methylidene groups respectively. It has a role as a plant metabolite and an animal metabolite. It is an enone and a monoterpene ketone.
24778811	6.7040324 10.681313 4.7767806 -12.604351 6.787491 -10.779615 -5.5780478 10.9574 -9.15024 7.684728 14.846825 -14.648474 4.207504 -1.3508294 -1.9387087 -9.658318 -2.0364125 11.341995 -21.939995 0.21185806 -9.590376 -8.694172 -0.33922225 -21.759085 -8.864092 14.166653 -0.66093004 19.58368 -12.070822 -13.624244 0.7332443 -10.605685 -3.8656256 10.586457 16.210667 12.274144 -8.190098 29.103167 -3.0603735 12.589433 -5.8644238 -15.311383 -3.917235 -7.530806 -21.524492 1.723308 -0.75315356 4.4071975 -1.5072381 8.658878 17.072346 4.9027267 13.555296 8.293251 12.255556 -15.527723 2.252424 -3.3156896 -2.3053195 -8.334465 -2.1680155 -20.858936 3.5468526 23.997839 9.93815 3.2293222 0.7206568 -4.3447766 10.604912 -6.0564675 -0.42634273 -0.8401382 -11.429477 12.296115 -3.0019398 3.375827 -8.077739 12.19254 3.997206 6.0807123 -11.989712 -2.6636293 -0.09606311 12.545939 2.8226845 -0.46032855 9.223106 8.073328 24.817408 -11.539364 2.362658 11.354374 13.672511 -3.5704184 -2.612052 -0.30870256 8.272963 -1.1628461 12.625371 13.708121 11.573746 9.230967 -8.446645 -1.2938007 -21.039867 8.343627 3.8031654 -3.1803973 8.854585 21.083538 -11.524261 7.5149956 -19.309235 -3.28327 5.792051 5.5437317 -5.025671 7.0053353 11.95299 16.452717 25.057663 4.5773745 -13.56965 -0.35531262 9.08042 -36.49078 19.242685 25.258331 2.708908 17.146404 22.075708 -14.316101 -9.668441 9.440628 15.379254 -2.1361046 9.992968 5.893542 27.932356 2.521149 -13.00564 2.8282547 0.03701204 8.717915 24.31867 -30.197208 -6.484711 24.047422 -18.041471 2.3644567 7.5571012 0.7727362 -18.4204 4.2247295 -10.388726 9.313349 10.453435 22.657482 31.693562 -3.1723492 -20.33239 7.912987 -13.335942 -15.006393 17.157055 -0.54156554 11.646959 20.440094 -11.264778 15.593534 13.029539 20.535376 -1.6507323 3.7675004 -4.6666017 -1.8436515 31.514801 9.731354 -20.97084 -24.061054 2.7937489 4.29846 -10.412346 -2.2512088 14.255112 8.706722 -6.7070603 3.1840541 8.590181 15.690845 7.4970956 28.439512 -3.645501 -2.8200321 -0.72940385 1.4121875 3.4311779 13.512731 7.904374 4.0694156 -15.414099 -2.637059 6.970392 6.7426333 6.7027645 -10.746874 1.8113201 -0.3307234 2.7689137 4.253672 -10.242781 -2.4240136 8.258397 -17.168072 -1.973995 -0.41449076 -10.736038 -1.1055009 21.204365 -5.8994746 -7.1354637 12.690961 -11.814301 8.292944 -34.66974 1.6169003 -11.380982 0.07355686 -9.719142 12.179837 4.997657 7.182818 -10.225755 -12.201732 4.532754 1.8942643 24.421501 -1.60108 -11.164632 -0.17306519 -1.614463 -3.393873 7.3697505 -7.262509 7.3975673 5.732214 3.5064104 -2.9539812 -5.713214 15.189894 10.053861 1.1782825 -0.23022893 1.7710606 3.4833796 -4.4955187 11.678798 -15.019675 -12.676111 -9.440511 6.2872505 -11.416956 -1.288606 -10.842476 15.976675 -0.45045614 1.5375054 -12.053213 14.692634 -7.1760736 -10.847298 -5.458738 6.7726655 4.0368247 5.338474 23.824982 -7.04858 -11.238363 13.935883 -8.375885 -7.0628166 -3.1644635 -9.086755 -3.498961 16.72916 8.066747 6.0645742 -5.8613977 11.2741785 8.892666 18.105549 6.6828923 12.607359 -3.419003 11.0587015 -14.30384 5.1882625 3.6924052 8.199242 11.495147	1-octadecanoyl-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (9Z)-hexadecenoyl respectively. It derives from a palmitoleic acid and an octadecanoic acid.
86289720	1.4764361 2.9755118 0.63210917 -6.0741057 -0.39022207 -4.965697 -2.2958004 4.024608 -4.482307 2.93628 4.996209 -7.3672724 1.5983901 -1.4819121 -0.7250984 -2.459213 -0.44987094 3.4251263 -8.247378 0.64674246 -4.08344 -3.847356 -0.20456955 -11.16289 -3.1445951 5.6053033 1.5842141 8.847143 -4.7507133 -4.5439553 0.5941802 -3.5149703 -0.9617899 5.2225847 7.111932 5.849442 -3.4013655 9.821375 -2.1918857 5.7282076 -1.3277943 -6.3462667 -1.1052318 -1.8514606 -7.469151 0.4895852 -1.8119203 1.9947712 -0.9440005 5.1008744 5.658512 3.0653408 3.803335 4.1447186 3.1590233 -4.8263273 0.88944983 0.7342247 1.3969061 -3.2620912 -1.2029392 -8.326585 1.1956202 10.061234 3.1871412 0.6561401 0.7687957 0.19171031 2.6296542 -2.9809172 1.3949295 0.07889472 -4.542447 3.7487254 -2.451326 -0.018226445 -2.469124 5.413619 2.4600134 2.8356853 -5.9516926 -1.292574 0.37616715 6.1742115 1.9533101 -2.1440165 0.5121308 1.7112892 9.610476 -4.397442 1.0656264 3.3729615 4.956114 -0.5659631 0.051956296 -0.38586155 0.019554108 -0.6613301 1.7252382 5.636544 4.523167 2.343955 -4.602859 -1.639218 -5.3886495 3.9548326 -0.44987318 2.0183997 2.797155 6.0473547 -3.4692683 2.8053248 -7.431467 -2.3536787 1.2572488 -1.5566937 -2.4435327 4.8752913 4.5627956 8.47186 8.534604 2.8557909 -3.4220216 -0.25278097 2.8047254 -11.08396 6.027642 9.240803 -1.9883331 3.971307 8.361011 -5.802244 -4.4003396 2.6135428 5.349494 -2.6795077 2.788547 1.622648 11.347084 -0.087218314 -4.731424 1.1242521 0.1370023 4.217702 8.102785 -13.216874 -4.7177153 7.8218217 -5.953995 0.37376183 1.0362086 -1.4854691 -6.191714 3.2906823 -2.3747137 2.3235714 3.8202734 7.6473746 10.746351 -1.257203 -7.6149135 2.630488 -2.5396483 -5.9764667 5.28986 0.8164827 4.848584 7.8988976 -2.8973398 4.5099497 1.651278 7.6080246 -0.940707 0.9904758 -2.5043144 -0.66958535 10.403031 4.0534105 -9.4623165 -9.612593 1.4520619 -0.31608993 -5.0961514 0.8130866 5.7535334 3.8554 -2.9700923 0.43788886 3.8687468 7.0066776 2.7935333 9.792252 -1.4524922 -1.3326483 0.4317105 2.2909825 2.8573246 4.371254 4.5293083 1.3529494 -4.5954924 0.6450299 2.7497911 2.732321 1.1530672 -6.4769683 1.5414139 -1.2692527 1.4850329 -0.6498194 -2.3060207 0.16986078 3.7793891 -6.975642 1.421053 -1.512441 -4.676587 -1.8361752 6.5564294 -3.075137 -2.5058298 5.3591785 -4.615654 4.049057 -13.489094 2.559109 -4.6036797 1.3773308 -4.544047 6.6128545 0.72327024 2.510209 -4.10507 -3.2425108 0.93850285 -1.3639951 7.4595118 -0.54398197 -4.5016026 -0.79018927 -2.2609847 -1.8635772 2.0474768 -1.7188358 2.8926382 3.0095317 0.12213656 -1.9271648 -3.9610744 5.5086923 5.495436 -0.28982124 -1.2092402 2.9608638 0.5113575 -3.0285807 5.949458 -5.4216533 -4.667643 -2.740283 1.0559634 -4.6509748 -1.2385714 -2.9333723 2.8594944 1.3085777 3.6004376 -4.740577 5.5142426 -3.1441371 -3.6980937 -3.3393598 0.24575174 2.5361125 0.83544916 8.747132 -2.7465 -2.250308 4.3424726 -3.954857 -5.962161 1.2237736 -1.7694575 -1.0833228 5.7880883 3.153551 0.24907194 -0.3106017 5.063329 5.093549 5.8274755 1.2224526 4.061108 -1.4756727 1.181612 -5.791349 3.751572 -0.12365332 3.6323967 4.162689	(2E,16R)-16-hydroxyheptadec-2-enoic acid is an (omega-1)-hydroxy fatty acid that is (2E)-heptadec-2-enoic acid in which the 16-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a (2E)-2-heptadecenoic acid.
8651	-1.4786221 5.2922893 -1.2543299 -2.9517624 -0.31317455 -7.2464094 -5.5695667 3.2970371 -5.4698176 2.9749918 3.6453676 -2.8125372 0.78320897 1.3229089 2.3900838 -2.2802105 2.000297 0.98735875 -5.284056 2.9964752 -3.1801033 -0.116413325 0.5590663 -5.174993 1.0900023 -1.5603584 -0.6944692 4.839284 -1.301677 -4.826249 -2.9974618 -2.6098707 2.0055733 1.5213349 -1.8904599 4.0783777 3.792433 1.4298623 0.16932252 2.423347 -3.2129068 3.6077704 2.1615376 -2.3697615 -3.2340991 -2.4483275 5.5151443 -2.5114558 -2.923058 1.7066245 6.592681 0.63832945 2.0072901 1.6703348 -1.8857412 -1.5281454 -2.61674 -5.602095 -4.0718794 1.3178799 0.6537442 0.06382475 0.14852422 0.8677038 -2.0470245 3.611009 -1.4658633 -0.33118817 -0.57932127 2.666549 -0.5001431 4.2029867 -3.045197 1.5427079 -1.721329 -1.7103009 -3.8653195 2.1768038 2.5613954 5.7830443 1.8002818 -3.046145 1.4207832 0.34464097 -2.610055 -2.701114 1.6609287 -2.8737023 4.1836295 0.83191997 -0.8378736 -5.249868 -0.19043429 3.3771296 0.25881326 0.5773161 -0.19418249 -1.4310879 -7.046358 -1.9990641 -3.0838711 -1.8880413 -3.1268082 -3.0212207 2.4362872 0.31509048 -0.24240977 -4.58648 0.94565666 0.89634204 0.543217 -5.0392294 -4.8663087 -1.6771753 4.2978573 -2.8390589 4.9353986 2.8299031 -0.5861764 3.4294124 -0.87780637 -1.726267 -2.8705292 -1.5569997 6.0652165 -4.3118086 3.1706128 4.2697268 1.5518804 0.078046896 5.1967225 1.0081367 -6.558336 2.790146 3.1639335 2.4220736 -3.9936645 -5.270062 -0.69201297 3.5926645 -1.5109742 0.2045021 -0.35527954 3.240708 8.470204 -5.080333 -0.35728163 0.67506933 -3.9438982 2.2879624 7.9645905 -5.401761 -8.577369 1.7239105 -0.0566888 -0.25882408 2.2190099 -1.9034054 1.2502909 -6.970606 -1.9400357 -1.1406308 -1.7528248 -2.2303386 3.0948868 -2.4097888 8.853233 3.1874743 -4.087761 -3.655202 -1.2000324 -2.5274339 5.3624945 0.87949055 3.4565485 -3.7627304 3.7865133 0.44679227 -5.892653 -2.2489946 7.999339 -0.18379246 -5.0753627 -0.23225005 2.610278 1.6010343 -7.334634 2.7447114 -2.4940412 -0.030558944 6.401804 -2.8898418 -0.16411324 -2.8607793 -5.491944 -2.347885 4.9621854 1.3094506 -0.82659817 -0.64000773 -1.6159909 -8.611861 0.6553496 3.5654438 0.50997496 0.32532012 2.5957787 -1.0999876 5.6897497 3.327305 -0.4118548 6.1128273 1.9901407 0.38682047 4.7884483 0.8736632 -3.735634 1.4713005 0.40487307 -2.8935616 2.8708012 -4.349816 -5.564246 -2.7511716 -6.4118795 2.5072317 4.972499 -0.49406624 0.107502535 -1.4084952 2.1827571 7.1815205 0.66512233 -1.1807659 -1.8447095 0.65792495 -3.484427 -0.6425619 0.32195067 -1.2216015 -0.2755447 -2.6054378 -2.8762567 0.59062666 -2.6062615 -3.8904088 2.8427587 0.59209657 -4.894472 2.686129 2.3109813 5.927925 2.7492995 -1.9840809 -4.1620183 0.5874224 3.0488045 -1.7389064 1.1254001 -4.996499 -1.8555939 -2.3130138 -4.7854557 1.378885 -4.9043264 -1.7359936 -2.5276713 1.4486625 0.51389045 3.0255089 1.5921845 -1.8967828 2.3223305 6.9409494 7.0501795 -4.342518 1.670301 4.7759666 -1.193322 0.40180308 -6.0469346 -5.288951 -3.115217 4.7104225 1.0588015 -1.4807152 4.9994082 -0.32198924 2.6818993 -1.2691494 2.7306077 1.8887601 3.583577 -2.2961707 1.722672 -2.6410892 2.0107598 0.11169601 1.1655216 4.625894	Benzil is an alpha-diketone that is ethane-1,2-dione substituted by phenyl groups at positions 1 and 2 respectively. It is an alpha-diketone and an aromatic ketone.
25246271	1.4270552 4.672262 1.0727894 -2.7945316 0.75802636 -3.5091643 -3.2090771 4.9247465 1.8644974 2.659592 5.6285725 -4.2787147 0.36047763 6.5553627 2.156879 -3.01169 1.798578 0.452953 -7.5111413 2.0176382 -5.2772713 -4.1614833 -3.8872926 -3.895551 -3.278846 1.1709 0.13749188 5.712235 -3.3245249 -1.8972526 -0.6361817 -1.167716 2.2631931 2.5546992 3.6089866 3.0602674 1.8995583 3.5629194 -0.42835915 -1.2160143 -2.735271 -1.5515991 -0.7404065 -4.502517 -3.1299062 1.1337264 5.7895684 -2.2256842 -0.15436988 1.3256787 5.8168945 -2.5122137 4.66756 3.585863 2.8304636 -1.7773175 -1.1354057 -3.849788 -5.080707 -2.259886 -0.3205893 -2.8506725 0.91642576 2.6721601 0.33916795 0.5643494 -0.17299004 0.7176609 1.435677 1.0784211 0.27146512 1.1541272 -3.9856148 -1.3360765 -1.8908334 0.2580194 -5.1070666 3.544212 3.93309 3.7162774 -0.29630232 -3.3901346 0.6505428 -1.2244852 -1.5214607 0.36890787 4.4828873 2.106819 5.1774764 -0.87883735 -2.812239 -0.19926685 1.8156015 -2.0433102 -2.472368 1.9373868 3.9547763 0.9073408 -0.37193832 -0.19614437 2.4745226 -1.1537901 -4.808487 -2.1562502 -0.38534874 -1.4055918 2.2445452 -2.4303298 2.9322886 1.5698397 -3.6800163 -1.7764374 -2.438461 -1.0020465 5.550845 -1.0254276 1.3736421 -2.5634778 3.3211904 3.6623685 6.240192 -0.46648872 -8.344588 -0.8255019 3.5671043 -5.900626 6.592216 2.8517065 0.79324174 3.7812827 4.426158 1.3212892 -5.5792785 2.6378536 6.948593 2.4477131 3.4192843 -1.414163 7.276744 4.990341 -1.4427767 -0.7736092 -1.704241 4.333573 5.5255847 -6.9659886 0.664618 5.256723 -6.3018394 1.771231 5.0023174 0.96632904 -10.047573 -2.0867274 -1.1753484 1.6681986 5.533124 4.8436737 3.2447026 -3.4178188 -3.2834232 2.327068 -4.4031672 -3.440912 3.4169471 -5.2881875 6.043247 2.3688383 -3.5938044 0.9444082 1.424819 1.9819012 4.725728 -2.4726055 -0.08714988 -2.6846566 4.5113435 1.5977206 2.533693 -1.3610398 2.0103233 -0.009922415 -2.0027213 -3.335803 2.6002238 -2.567375 -0.96001613 1.7524927 1.4226687 1.2007879 4.375267 5.190403 -0.65387017 -0.14486104 -4.4549656 -0.53896296 -1.0775623 -2.6169903 -1.920062 -0.92607486 -2.975937 -4.5061297 3.5230849 4.2224708 -0.4970421 2.1520917 0.4995622 0.26878977 5.7786117 4.5847173 -1.1499615 2.5667062 0.88726574 1.0040276 -1.0952998 -0.06589186 -0.24136776 4.2795477 3.7306468 -0.43926892 -0.89475644 -4.2859883 -3.8332238 2.0883088 -4.8749466 -3.1423528 3.4856992 -3.1832454 -0.4042002 -3.365038 -0.89214057 5.02631 -0.26668864 -1.514285 0.26648495 -0.060459755 2.8360612 -1.9990728 2.195095 1.324676 2.3647835 -2.0470133 -1.6735524 -2.5830042 4.236087 -0.4898961 1.2178766 1.9936942 0.4374421 0.9598094 1.0704535 1.4047621 2.5695252 -0.5922854 -1.5769385 -0.2732398 1.1356907 -6.9065905 0.7070582 -2.7951689 1.1561463 -2.0419254 -1.137085 1.0604604 -0.24898817 -0.1981148 -0.8095732 0.69342834 0.88153327 1.5591664 1.1085479 2.580184 3.862346 1.358208 7.049951 -1.330193 2.8520966 -2.2212098 0.23852229 0.7038665 -0.1939013 -4.3733573 -5.9400134 1.1964376 4.460504 -4.640229 2.2342856 -0.918545 2.2097297 -0.76676786 3.7754219 1.7565911 2.6594012 -2.7438264 1.7299163 -2.6698413 -1.2632792 2.5907469 1.3661753 2.3288918	Pyridoxamine 5'-phosphate(1-) is an organophosphate oxoanion that is the conjugate base of pyridoxamine 5'-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a pyridoxamine 5'-phosphate.
50994389	3.6899722 4.528728 -2.8456504 -4.1335545 -6.281573 -5.436866 -4.737259 -0.40205967 3.3037393 8.922088 8.372073 -11.506765 -2.9245286 13.049965 2.9727726 -1.276322 11.119754 -4.3853354 -11.292886 3.9291637 -7.807891 -13.464466 -8.540103 -0.93133426 -9.24153 2.8605459 0.3782618 18.023397 -2.4632864 -10.062304 2.117899 1.0304645 -4.010095 8.027689 12.38156 1.9036894 -3.206316 5.6016855 -10.499784 1.3873073 -4.424303 1.7245815 13.873212 -5.5435357 -5.9969687 -4.0269756 2.2840095 -0.7872251 -0.12553534 5.9148855 7.106954 -5.0809016 6.9332213 0.5479425 1.7243226 8.209401 1.7764107 6.2624164 -1.3767196 -2.4421563 7.065414 -10.164676 -2.019535 14.869125 -4.066847 -3.8573904 5.806495 6.9423413 0.78597605 -4.490686 -6.6187077 2.2778034 -10.818007 -1.6550734 4.4836774 -5.299751 -0.9288646 10.399 5.458996 7.1833663 -2.4690678 -0.04027447 -1.5944979 10.222375 2.7492392 -6.84989 4.6903415 -4.9478145 14.720515 -5.693746 3.10003 -1.7499492 -2.7329946 0.1930649 -1.7854558 8.451789 -0.76576483 5.963355 -6.388828 -1.0407143 0.83495224 -10.646965 -7.943321 1.8986996 5.303162 6.7877116 -8.256412 -7.913977 -5.0104384 9.75192 -11.506451 3.157974 0.8672336 -2.548524 6.5548716 -5.22466 0.08819946 -1.8697424 5.9524255 11.997673 6.4243693 4.7058973 -4.310682 -0.6943692 8.804934 -15.010239 11.852545 5.274363 -4.686122 9.535779 7.246721 -0.48146948 -10.0579605 1.6748109 10.021881 2.5786877 4.44962 5.2636633 12.33703 8.425098 -9.362291 -0.41891178 -0.16753659 5.182832 3.0793204 -10.118756 -8.960698 4.8271875 -6.788368 -1.8859851 -4.5281625 -6.2270937 -10.930218 5.2932596 4.913215 -4.606817 3.986831 5.526208 8.714371 -4.485846 -4.241885 3.4066367 -7.0866804 -6.87164 -11.55878 0.023920156 10.020097 3.6053212 -7.8871636 -4.3954163 0.89571524 8.773406 -0.95866215 2.4621828 -4.0328207 -6.2810636 0.6529428 11.045836 -5.928716 -2.2280169 -2.7577028 6.0125895 -7.9622498 -0.90157634 6.805539 1.8537482 -6.8162985 5.285689 4.517169 5.8137836 7.5813785 8.397554 3.826702 -7.650494 5.545947 0.4223327 9.047484 1.342868 3.139305 3.7874846 2.8859248 0.5309203 6.8175793 11.583444 3.4971614 4.349372 7.0516386 -2.1002636 4.0772157 5.596239 0.6869756 -1.6594057 -8.099016 -9.26918 1.2057813 1.6269085 0.31941152 -0.9363732 0.60807323 1.0255308 4.504744 -7.2502317 -5.7166758 -0.06867957 -3.3652568 -9.212539 -3.1053991 2.3124416 -0.8675964 8.036839 0.7288184 2.7507923 2.7109914 -5.2555957 3.6725156 2.444927 5.677714 -0.59496754 -1.9471642 -10.983133 -6.862552 1.5640852 -4.821937 2.0456653 -5.1078978 -0.5697427 -0.954871 6.147922 -4.0733857 -6.7775707 3.6637702 2.1139355 -4.160115 2.8145838 -1.0465941 7.7909784 6.6736298 -2.1852822 0.8865422 2.6211705 -5.8545175 1.3778946 -6.651075 2.5682895 -3.0422578 -3.3859415 3.134227 -1.8643864 5.511236 -4.011678 1.5847149 -4.906777 -4.993703 11.039776 8.61405 -1.3634338 -0.15972722 4.4004416 -0.9895308 -7.845421 -14.409544 -2.474416 -0.968505 2.5595427 3.8663714 -6.275754 -13.228771 1.2660258 12.5468855 5.892518 7.066929 0.4718168 16.32542 0.32011524 -7.024454 -15.6076765 1.7178345 -2.8147933 2.4506147 6.699542	Cornusalterin K is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanost-5-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 1. It has a role as a plant metabolite. It is a cyclic terpene ketone, a secondary alcohol, a tirucallane triterpenoid and a 3-oxo-Delta(5)-steroid.
5460911	0.7452433 1.3015022 0.1244587 -2.41117 -2.4885097 -3.849603 -1.5118148 0.020964926 -2.348767 0.78712296 2.6625812 -4.49893 0.6366732 -0.22881687 -1.8839447 -1.6768955 -1.9185957 -1.1383808 -3.2618253 1.4091866 -3.9689755 -2.8345387 -1.0794406 -2.5027447 -1.6852794 1.208807 0.4123699 2.1464767 -0.8298692 -2.4009352 0.22715253 -3.3205492 -1.2807815 2.3306775 2.9034543 0.615788 -1.6169025 1.5443816 0.09167002 3.5609276 -1.2190098 -1.1712623 -0.9371241 -1.2866577 -2.3571281 -0.31981212 -0.3890969 0.5327625 -1.0772324 2.5167994 3.188495 0.6820949 -0.011268608 1.9990124 1.1346145 0.23843351 1.7350624 -0.2372395 -1.4635012 -1.4859035 -1.0089786 -2.79944 1.8120257 3.6267567 -0.7559603 1.2973679 2.7331977 1.4808248 -0.36488122 -0.19082949 -0.03964468 2.245737 -3.4191804 -1.929059 -1.6426041 -0.4263137 -1.47301 0.8011146 -0.24482381 2.3473637 -1.9109747 -0.57182324 -1.2106304 2.4202957 1.609504 -1.9245447 0.21126375 1.2504742 2.6066005 0.11812149 -0.6551221 -0.045254707 -1.4713075 0.36697775 -1.2518437 2.9997668 0.26348543 1.3016846 -1.6231214 0.211663 1.8796165 -0.36230502 -1.0738358 -0.996746 -0.98609823 -1.2777963 -0.30723953 0.09064536 -1.2961082 1.0892088 -0.7751938 -2.7292392 -3.0335999 0.11230915 1.6763445 -0.032523617 1.7994405 1.6306812 2.1151335 1.7803605 1.7771728 -0.48355883 -2.123156 0.3031958 0.65581346 -2.0415776 3.3379173 3.8558273 0.26360658 -0.61923265 4.3985715 -0.39361915 -2.6271703 1.6988785 2.0333712 -0.14828788 0.010372713 0.38450187 4.4602575 -0.93748045 -0.9286788 -0.76706165 -1.0570135 1.7917012 3.1557825 -3.6866617 -0.27120024 1.4460244 -0.26382574 0.2922651 -1.0257109 0.033473462 -3.9048648 0.41362694 0.7515343 -0.37050146 2.168288 1.5774411 1.6483092 -0.9804905 -2.3299413 0.66174954 -0.53667593 -3.36805 0.79874074 -2.4447844 3.1348326 1.9702652 -1.8711221 0.3633146 -1.0047826 3.4475899 -0.03276202 1.1762844 -1.0462482 -1.299244 3.6174564 3.2124314 -2.287303 -5.424073 2.2050662 0.11311 -2.0891595 0.63849795 2.3864279 -0.09426835 -1.7707651 1.0435938 1.9833614 2.8972518 2.1753788 3.2345126 0.3743702 -1.4564135 -0.5888188 -0.1419379 1.6414882 1.3072985 0.16173297 -1.1531426 -1.2960341 -0.08565165 1.5118088 1.9092503 -0.22609004 -0.7312363 1.6556472 0.503275 1.7691481 1.2149887 0.28503785 -1.1438718 0.13768363 0.90538764 1.0531746 1.4527915 -2.032792 -0.516236 0.83114815 0.4496801 -0.4921814 -0.4588042 -1.8796009 1.2856796 -5.284067 0.26874408 -1.1262738 -0.0001886636 -2.732698 1.8374596 0.59748626 2.58072 -1.8681787 -1.9645258 2.7281208 0.3503261 2.3067062 -1.0834359 -0.070512146 -0.30147547 0.030784149 1.0945774 1.2643577 -0.40191996 0.9566517 -1.133687 -0.76855475 -0.19570655 -1.9362128 -0.15160447 1.8966647 1.1279755 -0.9863617 1.4749687 -0.68753916 0.20540549 1.1245582 -0.86550415 0.63135475 0.3444279 0.8300319 -0.91189677 -0.28045633 0.043102242 1.3185158 1.6231873 1.1368108 0.67672414 2.6701813 -0.97777325 -0.26003417 -1.2910426 0.8376758 0.7903947 2.4891486 -0.6606773 1.6742754 -0.0051456243 -0.11329004 -1.3670523 -1.500734 -0.34710974 -1.1833233 1.4144258 3.2958267 0.22725505 0.35483462 0.34665996 0.78543895 -0.5300844 4.76949 0.41567102 1.9489626 -3.4862828 -1.4544259 -3.5214555 -1.3579129 0.30740556 0.69044006 1.1813829	L-isoleucinate is the L-enantiomer of isoleucinate. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an isoleucinate and a L-alpha-amino acid anion. It is a conjugate base of a L-isoleucine. It is an enantiomer of a D-isoleucinate.
118796937	1.3495884 4.995896 -2.1180515 -3.76612 0.8548414 -6.5780473 -5.0605855 1.7861917 -3.7720046 4.080901 6.3858833 -8.53959 0.6766716 -1.903274 -1.4887494 -2.5569663 -0.95513844 -1.0373766 -7.8288956 3.6523278 -3.797211 -2.2483573 -1.8259423 -4.509834 -2.9890792 0.6600571 -0.44316944 2.951814 -3.9516482 -4.9811125 -0.68837565 -1.4477562 0.47303084 4.161373 2.3491752 1.7362297 -4.7255588 4.655358 2.1814814 4.8389473 -2.9965556 -1.0642375 -3.3154705 0.6780862 -4.137343 -0.36110827 0.07772052 -1.7764721 -4.0092564 1.7424066 4.1143565 -0.31975204 0.9814117 2.824894 3.0867198 -0.85244167 0.6586719 -1.02701 -3.5820315 -2.2104053 0.7558937 -3.5586517 2.9798489 3.5630126 -1.1785407 3.0525508 3.4306614 3.5786302 -0.7949332 1.840044 1.7968745 0.6319319 -4.9792476 1.5758095 -3.2670631 -2.5379426 -2.5609336 1.3881922 3.1479025 5.3751206 -5.289127 -4.8727083 -4.85603 4.792368 2.4325778 -3.927682 -0.7104737 2.9686518 5.1519628 1.0174983 -1.3771375 2.014957 -1.500963 2.9296489 -2.0871994 0.9812956 1.9394584 -3.8179724 0.102289885 2.335737 2.7189317 2.2307563 -3.0633795 -1.8264529 -1.1395836 -1.280528 1.6288606 -2.494855 0.3951074 3.3125994 -5.027655 0.19718893 -4.168849 1.4949635 2.4832022 -1.3445365 -0.04470959 0.1402419 1.2130277 3.100701 3.5665765 -1.2564135 -4.68625 -2.5240805 1.931062 -3.3784068 6.4684086 5.529963 0.48962092 1.2086428 4.336896 -2.742249 -2.1075892 5.06164 0.69932324 -2.0005012 0.3665195 -1.1961114 7.1022377 -0.27426833 -0.24560028 -1.4166377 0.8871667 2.4298954 7.522002 -4.6788588 -2.6491222 7.77995 -3.8799012 0.3203205 2.5932083 0.05086905 -1.7697616 -0.123404875 0.20205072 2.1431468 4.383899 3.8937573 3.85284 -0.035769075 -5.697489 0.014935393 -3.1031091 -2.1209393 3.5683682 -4.39664 8.111154 4.777231 -4.0946965 -1.3158122 0.37170735 3.3372304 1.4716558 -0.4182651 2.1882439 -1.8967136 9.353085 4.522126 -5.587178 -7.070752 2.7614248 -0.5516095 -3.8768036 -2.024079 3.477037 2.9587302 -3.8685503 0.068655655 4.016683 2.956992 6.2034044 5.6719937 0.5240322 -2.674366 -6.0201836 1.3544179 2.7136562 0.51437896 1.7757535 -1.3644879 -5.544088 -3.8647947 2.3794315 3.870397 1.006015 -2.044335 2.6259482 1.976902 4.047124 3.8382084 -2.4069746 2.1371424 0.7687221 -0.7674861 1.4218158 0.8094145 -2.6567047 0.1821475 2.434595 0.66294813 0.17220825 -0.7132076 -2.3351316 1.0154706 -7.4212675 0.7181125 1.0710461 -3.6114552 -3.8302853 1.6614304 -0.5889873 3.8227823 -3.93774 -1.2333982 1.6342232 3.737929 1.2446607 -0.15841396 0.6185178 -0.48792326 2.9289339 -1.6916745 -0.5178542 -0.005533129 -0.059683174 -1.9881364 2.9379232 -0.76115525 -1.893396 3.5400455 2.5565155 1.8704437 1.3378145 1.4383254 -2.2127256 1.5755366 2.6807394 -5.82205 1.0132189 -2.014073 2.2519288 -4.019964 -0.050216474 -0.61692345 2.9657185 -0.32481796 0.53263 3.9309964 4.030476 -4.4688582e-05 -2.8544855 -0.13685831 4.769285 3.4583006 4.258632 -0.9641764 2.0593183 -0.0017656349 1.9132797 -0.37073204 -4.842057 -3.670267 -2.669685 -0.09511338 5.9636245 -1.385088 2.724367 -0.46882105 0.7753047 -1.4508344 7.351478 -0.34480307 2.8969483 -3.274019 2.4747508 -4.07467 0.281229 1.7240453 3.2588115 3.1300201	N(gamma)-nitro-L-arginine methyl ester(1+) is an organic cation that is the conjugate acid of N(gamma)-nitro-L-arginine methyl ester It is a conjugate acid of a N(gamma)-nitro-L-arginine methyl ester.
53465279	-0.6465885 5.7226934 -3.8261461 -3.127131 0.68482995 -5.5124936 -8.193429 3.7973483 -3.3753152 4.0321016 4.611132 -7.1259947 0.0204131 10.490083 3.4215903 -1.7901543 5.4700465 0.6004218 -9.81409 5.85871 -5.59125 0.38706836 -3.339175 -7.786936 -1.4278712 0.4756757 -0.9166109 9.387519 -2.5878048 -4.397526 -1.9461973 1.041007 3.770996 6.466132 1.8104985 3.3080208 0.92961323 3.6924634 1.0391777 0.065022275 -3.1538777 1.8837993 3.7942336 0.04004465 -3.1861005 -1.7941612 8.793716 -4.345146 -1.254283 0.9228656 6.023807 -0.9596063 3.9769728 5.3231163 -1.3357445 -0.16735238 -1.5973068 -3.0289419 -4.392818 -1.8231547 -1.0251 -1.7881496 -1.284988 4.2798924 -3.5046532 1.0491242 -1.7863091 0.40858662 -2.7960901 4.1379175 0.34552062 1.817665 -2.4126809 -0.3661258 -2.1061323 -1.8422614 -3.5580575 5.5168734 8.42364 5.9476275 0.43563744 -3.624409 1.9125457 3.4978616 -1.3972054 -2.039473 1.7907114 -0.59136426 7.6043606 -4.3591075 -2.5487783 -5.916637 -0.14470337 0.91919494 -0.78316355 1.5731196 -1.1878202 -2.5366411 -4.799843 1.181752 -1.1610287 -3.179647 -6.454784 -1.8817028 3.7114158 0.83599013 -0.48805147 -2.0469313 -1.3857781 5.0157337 -2.7620559 -3.0223203 -4.339623 -4.005808 6.2081056 -6.16752 2.6034253 2.641099 4.9045353 7.8407536 1.2782663 -1.3319697 -7.1497 -1.1375201 8.285526 -6.063114 7.8162894 4.9125834 -1.3364336 3.5230963 5.1266875 -0.12101585 -10.263761 3.2179668 9.861456 3.9568994 -0.4947974 -3.9554071 4.6441493 7.132791 -3.338933 -0.7065878 0.8735063 6.116843 8.826492 -4.6530657 -4.055606 5.943237 -8.2 2.4681435 7.6103997 -4.4412823 -11.408606 1.391595 -1.1410545 -1.8322052 3.502215 2.0841153 1.5837036 -7.4828076 -3.7551746 -0.9894397 -8.01064 -2.620298 0.51488584 -6.403684 11.387192 4.0182514 -1.9099272 -2.9640133 -2.257891 -4.3419647 9.42954 -2.0172114 4.2823915 -3.3180563 4.1126328 1.1959617 -4.002402 3.4478483 7.2108855 -1.1605709 -2.3018181 -1.9675165 5.555298 -0.27020532 -6.164964 2.7343464 -1.6690394 0.2873201 11.405243 -2.533646 0.017837709 -4.658654 -5.405086 0.014968067 1.2465594 -1.5570378 1.3459874 -1.1002057 3.130429 -8.521646 1.6572249 2.7490294 -0.067836985 3.214029 0.91711116 -2.7990026 7.037963 3.470973 -1.4174002 9.13658 2.8653193 5.1092205 7.8468103 4.1126895 -2.9292638 1.7687535 -2.339234 -1.1767876 3.7244651 -10.636767 -5.9387693 -2.4271588 -8.228038 -0.9331592 7.213256 -5.4196334 1.6351233 -3.4980257 2.076769 6.69242 2.9876614 -2.408478 -1.6165495 3.1923187 -0.19287455 1.6624973 2.4189563 -0.42235917 1.4489697 -8.462426 -5.0546684 1.1309798 -2.305713 -3.049058 7.0325303 1.5960368 -5.001777 0.49599287 5.1513968 5.4873996 5.878413 -0.78018147 -5.102733 1.7239087 6.8076897 -7.5451813 0.7585654 -7.6853456 -0.17922032 -2.9748456 -8.118386 2.9690647 -8.392935 -0.9380932 -1.0834197 0.85369384 3.2808928 4.655308 1.483566 -1.7208965 3.649267 12.113851 13.3239 -5.9467363 2.3191342 2.0332289 -3.4000149 -4.897518 -7.8470078 -8.420953 -3.9713926 4.314527 2.4200811 -4.5486674 2.5328596 -2.374471 4.914189 -1.2895858 4.311544 0.9368883 8.958946 -3.896414 3.610008 -5.541175 2.8698628 2.4326594 2.3977664 3.5476613	Lesinurad is a member of the class of triazoles that is [(3-bromo-1,2,4-triazol-5-yl)sulfanyl]acetic acid substituted at position 1 of the triazole ring by a 4-cyclopropylnaphthalen-1-yl group. Used for treatment of gout. It has a role as a uricosuric drug. It is a member of triazoles, a member of naphthalenes, a member of cyclopropanes, an organobromine compound, an aryl sulfide and a monocarboxylic acid.
53761323	-1.3334135 3.2820601 1.1524394 -0.65112495 -1.1642997 -9.863613 0.48325184 -1.8378133 5.132697 1.2864715 -0.5366617 -2.8350294 -3.6019967 3.5569293 1.0078626 -0.1098706 3.18288 -3.3379521 -9.98273 4.959447 -1.6824063 -5.637406 -3.1593735 -2.7579226 -3.7757056 0.41318196 0.88855505 2.8291733 1.0344976 -1.919692 0.5918802 -0.19438666 1.6916969 4.935306 6.7083254 0.5985034 -2.2741222 3.7551162 2.002437 0.7672926 -4.590264 2.0164201 -1.1188669 -0.16416886 -1.0155408 -0.89678407 -0.44273686 1.5493436 -0.6365801 8.639617 3.5662785 -1.2113819 3.834374 0.51967055 6.0683503 1.325907 -1.4396333 2.6720388 -1.5434533 -1.0217799 1.2479693 -3.122104 -0.21612824 3.1286743 -3.0438766 -0.14866918 1.8480241 2.8948064 -0.30225426 -2.6341991 1.103256 2.9671268 -4.1377525 1.6699735 -0.02336187 -3.4781168 -7.8494954 5.2624273 0.25775427 2.3277812 -3.8253474 -4.483023 -2.785285 2.0968926 2.3099718 -1.5159094 2.355701 0.6312932 3.4420238 -1.2683009 -0.7194782 -0.61015415 -0.35840064 2.6030924 -0.55757713 -1.2533758 3.9535863 1.2042481 0.5917581 -2.3942118 3.5120459 -1.5674685 -6.092809 -0.96784806 4.593017 2.1326818 -0.6301023 -0.3690903 -0.021435466 1.9106586 -3.4930575 1.5309583 1.3369677 -0.4542383 5.3661404 -4.110485 -1.1788787 2.3210568 4.237344 2.4040942 4.10222 0.44634914 -4.358828 -2.789191 2.3176064 -8.048469 6.867437 2.914227 -5.377852 3.8564048 0.548387 1.7195395 -4.9423256 6.5652385 9.197671 2.0778563 2.27552 -0.34411395 6.7834144 6.038396 -3.2289438 -0.29610863 1.0025042 1.1245761 9.154004 -3.3083546 -4.008725 5.490402 -4.861802 1.0894413 3.8862276 1.2664145 -4.2471337 1.914326 0.07344542 2.5019338 7.4159355 2.9465473 7.3566513 -3.237738 -8.426624 0.85867834 -2.6330729 -0.80262977 1.8433254 -2.1261137 12.588297 3.9039538 -5.4170227 -0.28361088 3.4756641 4.8758535 3.3046513 0.2225799 -0.35358495 0.6734699 4.8608975 5.034624 -1.2863493 0.2626753 -3.441534 0.6225915 -4.688692 -0.17417338 0.6519239 -2.115182 0.06008984 -2.830523 1.3422924 -0.17227222 2.9646907 2.003353 2.1994128 1.7719084 -0.13636878 2.4926372 2.4518652 0.79247236 1.0015544 0.50384355 -0.02432067 0.20745617 2.1292925 5.6644554 1.8139067 0.248039 -0.19443919 1.5862663 1.0497956 3.886158 0.5677687 -0.26801702 -3.2745602 -1.4024229 -1.2052306 3.3365295 -1.6112952 0.5666919 2.1400309 -2.0405846 -0.2781404 -1.2712302 -0.6982627 4.5188494 -2.2185664 -4.0531764 -2.6568441 1.0903653 1.4022402 0.44471908 1.8495042 2.3401763 0.1353038 0.85703844 -1.2970575 1.3929712 3.9696229 -0.2939814 -4.819608 -2.136206 -2.0871253 -0.7352538 -2.0524387 0.28870213 2.3875859 -0.11632112 1.2195046 -2.226666 -1.5843282 -1.7351699 1.519404 0.79179424 -3.125517 2.2005985 3.524395 4.3889265 0.18106763 -6.0511975 -1.8604904 2.2842555 -3.3121357 -2.4210105 0.7488022 0.7157401 0.30234078 -1.0113367 2.6928532 1.6023544 3.4592152 -0.2765276 0.058000624 -0.28839487 1.3871757 1.7365956 6.0807495 5.457497 -0.28424734 -2.6501863 2.268399 2.2411685 -1.6885794 -1.5178763 -0.49876165 -0.1348322 4.1311736 -3.105764 -1.4742507 -2.4180634 4.809495 1.2260516 2.175126 -2.552445 8.065008 -1.1788732 0.8807517 -6.6207557 -0.14346838 -2.2842374 3.4084551 2.5810866	Methyl alpha-D-glucopyranuronate is a methyl D-glucopyranuronate in which the carbon bearing the anomeric hydroxy group has alpha configuration. It derives from an alpha-D-glucuronic acid.
51351774	-2.9152834 16.027811 7.4971094 -2.3353024 -0.55099106 -31.018858 -1.4565524 0.33957034 14.674605 4.464662 1.5676279 -11.2815275 -14.010397 11.9944515 6.0438457 -1.8348274 5.093732 -10.641598 -38.594498 16.47468 -11.460669 -22.43344 -14.192073 -10.261787 -15.16951 6.6259394 3.4194257 8.789682 0.9727542 -13.073239 3.173516 -4.2688966 2.3379285 13.819851 25.826382 3.3724265 -6.6783032 15.742658 -0.45904377 1.2377765 -17.83093 2.649102 -3.7385907 0.20403045 -6.0674577 1.8176379 -0.6929434 10.268112 -2.316499 30.374249 11.864483 -1.7758495 13.016954 0.96358114 21.282398 1.5619048 -1.6414021 13.547553 -5.288454 -3.7918887 4.392588 -14.34705 4.6653976 11.0218315 -7.302769 -1.752684 7.139071 4.6206326 -3.8332984 -9.806249 2.339076 9.920034 -12.319643 7.332212 -1.3306171 -6.284251 -21.400066 16.742258 -2.4273305 5.198917 -12.485642 -11.845018 -4.41144 4.447176 7.609014 -5.457634 15.378956 6.4737196 14.432724 -5.614122 -1.7824472 -5.5322785 0.25141084 2.8123457 1.5276072 -2.123033 10.866087 5.5385337 -1.6937824 -3.2438874 13.862281 0.19792718 -19.080194 -4.0728574 12.352294 2.5913858 -2.3220782 7.2940073 2.359919 4.596234 -9.092915 3.5857644 2.7846563 -4.6124554 20.87918 -12.608398 -9.473438 7.1745076 15.605803 11.313517 14.311172 6.054707 -20.438562 -4.312323 6.866257 -26.40461 21.161594 15.279297 -18.184038 11.2991905 1.2770741 6.9089932 -15.420337 18.76772 31.92853 4.4218245 6.05572 -3.7450962 23.511696 15.771421 -12.474197 0.09228912 5.059798 6.4660325 32.846252 -13.439392 -10.433316 21.43032 -16.411726 4.317791 14.044011 4.6063695 -17.145163 6.026387 -0.17752281 10.802265 24.318926 15.538294 27.914637 -7.4250183 -24.175476 1.8462422 -10.267358 -3.9238222 9.456931 -1.5166063 40.74405 7.3352323 -10.397754 3.938682 10.573408 17.737926 11.093033 -7.05609 -5.8734274 3.7880425 21.413223 18.742592 -6.0933356 -6.0477242 -15.709967 1.4765874 -17.367165 1.9952697 4.713204 -4.703907 6.4247823 -10.950886 5.690426 -0.011125311 10.375543 10.385782 2.7975714 6.4567804 3.1861918 11.626157 2.5280895 3.4346018 2.08408 0.5747067 0.6615881 0.8314165 9.235306 16.443703 10.174151 -2.5491323 -6.7261496 -0.2967151 -0.025200069 9.687895 7.394093 -4.2419653 -10.67336 -3.8107631 -8.695741 13.145624 -4.5107446 1.9734926 10.495434 -11.508043 -3.9318488 -2.3149698 1.0428615 13.602751 -8.477875 -12.846139 -14.761309 4.266356 3.7428129 7.185159 1.9215147 4.2377095 3.4706984 2.666463 -0.5753766 -2.961002 17.246632 0.8090048 -20.01172 -10.060422 -5.383965 -5.030469 -0.2260754 -3.4947076 17.733414 4.988753 -1.7204887 -10.863329 -2.5767822 0.11838725 6.640413 6.1752896 -6.641333 10.831671 10.105249 10.001471 1.1745827 -20.769318 -11.09976 6.688634 -7.391337 -8.436317 3.7071328 -1.1932908 3.4590757 -4.7646623 11.791661 4.445605 13.506797 -4.753009 2.282031 1.5246662 -3.5989773 -1.090099 24.321524 25.167902 -2.1322074 -11.791833 10.375973 8.46249 2.5657334 -4.3852053 2.190207 0.46301007 18.72502 -10.782109 -9.566491 -5.303068 18.779009 6.7636 5.833747 -7.32516 27.888786 -7.0626945 5.567227 -20.810644 -5.651292 -4.5159783 11.823705 7.4178777	Beta-(1->6)-galactotetraitol is a glycoside composed of three beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages. It is a glycoside and a tetrasaccharide. It derives from a galactitol.
91825583	34.972954 241.0495 -0.12807715 6.390148 83.52352 -324.36377 -71.888145 153.10117 178.3937 88.987465 106.12653 -196.29884 -76.98908 240.85066 70.177025 -48.567722 74.119705 -30.52523 -410.15964 174.82683 -164.80113 -155.67168 -235.86182 -81.457825 -167.82535 10.703368 -48.444572 146.42381 -7.6395063 -149.36694 34.849846 38.028057 62.583786 108.43422 252.78868 4.2691665 25.292797 138.10057 42.47613 -100.178154 -115.7326 78.82758 -60.026443 -66.99514 -150.97795 -14.522693 55.02237 31.194864 17.752357 122.13583 190.10495 -58.625423 104.582085 103.081604 163.35541 -68.96351 -40.478577 -50.09058 -139.00629 -101.357 33.9472 -75.29216 81.31153 107.72728 -112.513535 1.5236307 35.48476 70.140495 40.78149 10.371464 22.444033 39.31656 -193.31325 66.42103 -21.483326 23.427921 -208.91898 187.70549 58.68711 92.67161 -63.432117 -127.66114 25.279629 80.86567 -25.89024 -0.6115767 176.34114 76.24651 133.58836 -147.56383 -53.78131 -71.876396 58.053898 -2.1399767 -81.69453 -24.16578 134.40353 -38.153038 18.682308 -26.529655 58.92529 35.675327 -206.01135 -1.3360578 105.97515 -22.146269 103.64644 -20.988571 43.469234 172.88127 -144.48656 -16.806494 -57.900574 -51.602 246.14377 -66.03278 -11.745178 8.491575 216.04688 132.52904 191.38853 -25.246935 -327.39505 -22.679688 164.83015 -212.24667 343.24844 131.2846 -62.90232 195.95802 74.844505 53.88262 -211.65063 224.10938 377.91104 47.582302 124.997635 -13.256624 222.06917 239.18933 23.018137 -66.40518 65.26931 134.25755 324.1777 -92.25082 -77.55194 309.35928 -251.23276 27.589882 224.7342 17.677975 -322.08585 -10.409849 -64.74428 85.327995 271.63953 186.16827 218.90964 -136.17546 -120.238205 -26.807556 -289.02365 -60.995884 74.12225 -164.28763 441.6098 110.514114 -119.14577 -47.65321 92.15559 26.134047 196.0605 -116.79892 40.47972 -46.14986 171.96584 30.283602 86.94754 83.52097 -61.922565 4.083838 -48.697334 -82.09888 166.73773 -62.96556 3.2227464 -77.89263 17.319908 -112.96477 216.61726 26.152647 24.455467 -10.429424 -72.50365 94.1889 -22.133223 -96.95878 -59.798096 -20.373692 -11.1346445 -124.33331 114.91758 176.8297 111.74737 78.62123 24.84929 -116.58176 117.84733 142.55148 60.41832 60.132343 -38.262302 132.70584 -22.784672 162.5413 37.696423 112.60683 53.429005 -81.72825 -48.441624 -291.29596 -80.80437 47.344406 -126.91127 -161.95851 -76.79764 -91.15811 88.523865 -82.1433 -4.4315066 125.1097 4.754835 14.138701 -61.84222 13.405009 191.2756 -15.975398 -53.627083 -70.56017 35.252018 -116.42742 -89.46868 -23.830582 108.92581 -29.148941 33.49946 -105.859764 -16.609638 -49.75902 112.28285 96.294365 61.205067 24.936888 26.024197 170.10593 -35.213116 -272.46118 -89.80628 -24.25883 -91.76218 -60.060535 -32.514576 53.30314 20.626799 -67.87361 45.19198 51.847515 22.445835 9.8807335 29.357992 96.0691 94.80396 -70.7951 275.41248 90.88877 58.950382 -145.09683 7.8264785 61.2971 69.0077 -136.65714 -51.87647 13.465176 87.41417 -179.16946 -26.646791 -124.42353 77.42653 -75.51659 42.53065 -73.47235 209.47559 -83.0748 43.33604 -147.05089 -72.99655 20.462296 5.7872267 61.970028	5'-AAGUGCAGAAGCGGUCAACCCAGUC-3' is a synthetic RNA fragment comprised of eight adenosine, seven guanosine, three uridine and seven cytidine residues connected by 3'->5' phosphodiester linkages in the sequence A-A-G-U-C-U-C-C-A-C-U-C-G-A-G-U-G-U-C-C-G-A-G-C-G.
62344	-3.4319782 4.1865463 -5.3277555 -2.0391417 2.1886415 -5.2444763 -5.860623 3.4188473 -7.25139 6.0252156 7.0492315 -8.447705 1.4292423 8.329054 8.255957 -2.3469903 1.7904825 -0.8196375 -11.986555 4.381786 -4.68096 -2.922637 1.3439159 -5.6345596 0.8259076 1.1991463 -2.8391938 5.1215067 1.0466075 -9.917819 2.0163016 0.9467031 -1.1069748 7.01011 3.442942 3.3640864 -1.4849808 5.6570706 1.8719198 -2.3214335 -1.7069921 3.2899919 1.6912122 -5.612752 0.30387464 -0.07128008 7.6191134 -6.0142956 0.9812679 3.9291236 6.046383 -4.130686 5.2501297 1.896609 -0.32279193 -0.23366839 -2.9614441 -4.475959 -5.4571776 -0.16541141 -3.9982991 1.3898015 0.17527434 4.3510866 -5.035959 1.1125426 -0.25548422 -1.8159987 -2.6415656 0.8669217 -0.5482291 -0.12958422 -2.9100769 1.920824 -2.6921587 0.02389824 -2.5426388 5.175454 8.404908 5.5205173 2.0793996 -1.8938137 0.53893816 -0.12567264 1.5457215 1.2467562 2.4852738 -0.32539153 4.523081 -2.4824739 -1.5051129 -5.0696154 -2.8308923 -1.1203122 2.0132847 1.585975 -1.0804038 -0.6509412 -1.2174419 -0.486744 -5.6020393 -7.400222 -2.0729055 0.27714443 2.1836812 2.4066467 0.1745017 -5.749723 -0.0129458755 1.0565908 -7.651288 -1.6111952 -6.8110046 -5.4575405 7.263421 -2.1457362 2.8489099 4.740377 -1.5080452 6.4274635 4.3548665 -1.769888 -3.2583883 -0.39408424 8.427011 -8.086889 6.766701 7.8605394 -0.23552889 2.3805468 6.695269 -0.02649442 -10.922036 1.770896 6.225652 4.2129016 -1.064845 -6.0363016 0.89265954 2.9950774 -5.0152106 -0.5541866 -1.5517565 1.8307867 6.5209956 -2.568419 1.0742236 -0.4516195 -6.7300735 1.4690111 8.047678 -6.2087073 -12.726187 3.6489515 -2.6510253 -4.44045 1.3307269 -2.324199 1.3989408 -8.757178 1.1442859 -1.6067421 -7.0900493 0.0581823 5.8111563 -3.2563672 8.611369 7.0769277 -1.01807 0.15697329 1.8465836 -1.5227344 6.284056 3.0133352 5.5680647 -4.6476583 3.8277614 0.44369206 -7.189063 2.113004 6.4121 -0.44531685 -5.3210497 -1.3811152 4.5092955 -1.8046644 -8.086831 5.671055 -4.2750173 -0.7171923 8.768687 -2.763556 -0.5352637 0.35872796 -2.0218775 -4.6598415 2.2686002 -1.3065046 -1.8741693 0.9419725 6.6740127 -8.376099 0.8376651 -1.0730412 1.0647798 2.008189 1.1203855 -1.6562635 4.963763 3.0026572 -2.5846453 9.632263 5.5909944 3.597032 7.4511585 4.1495776 0.21068977 7.0707355 -2.7686749 -2.6229062 0.9355724 -11.524684 -7.0415 -3.366808 -5.26227 0.16228348 6.7589793 -2.979943 2.1647472 -4.0304356 3.2454333 9.53385 0.74350834 -3.3563228 -1.9096138 3.2554586 -4.8398194 -0.39894795 2.8580534 -1.8231722 0.4893435 -4.0633235 -2.220399 0.12831207 -5.215146 -0.6913345 3.744962 1.2950037 -5.2732606 2.8860319 3.1637855 2.9820044 6.088757 2.5792558 -3.1988592 0.6619915 3.4142816 -3.1447484 1.0444407 -7.4289284 0.35165083 -0.60148925 -5.5559416 5.3963118 -6.691749 3.0503392 -1.5786448 0.39066565 1.5517344 8.7920475 0.014025629 -2.2899773 1.2972606 8.078868 10.751757 -7.2695036 2.4116411 6.144266 3.0680864 -4.103923 -7.875929 -6.8804893 -1.3703963 9.095023 0.8164053 -1.617982 7.2822022 -3.3447666 3.5503337 0.2067393 -0.17691629 0.24227938 5.6632395 -2.7518928 1.0582098 -6.254716 2.44389 3.6704931 2.2828307 1.1624756	Acridine orange free base is a member of the class of aminoacridines that is acridine carrying two dimethylamino substituents at positions 3 and 6. The hydrochloride salt is the fluorescent dye 'acridine orange', used for cell cycle determination. It has a role as a fluorochrome and a histological dye. It is a member of aminoacridines, an aromatic amine and a tertiary amino compound.
122164866	-0.30827668 1.4823806 0.601595 -1.3998722 -0.92383033 -4.913074 -1.2049739 0.9695819 -2.5322587 3.265274 2.2321873 -3.51104 1.7398845 -0.7579823 1.0142912 -1.2868016 2.2831812 -1.1054506 -5.0136166 2.3350825 -2.2716372 -3.3782802 -1.4598471 -7.5221796 -2.0198834 2.9599023 1.9070659 6.572283 -3.0467758 -4.7438655 -2.4858716 -1.5997919 1.0022731 5.1719594 3.3084476 3.020501 -2.6365674 4.744997 1.6342175 5.133065 -1.1200875 -0.22774999 0.7226728 0.7215134 -4.0426717 0.54750985 0.38706875 0.15353143 -1.4052942 1.4711833 3.2112024 -0.0720344 1.5920599 3.6201098 2.8867624 -0.22341064 0.44325468 0.9532145 0.51577157 -2.1485868 -0.49232057 -3.9773772 0.9984021 5.582148 -2.8151615 0.86010957 0.673205 1.4429231 0.90541995 -0.7787669 2.4100769 3.2629318 -4.6081467 -0.053727824 -1.9541163 -2.1422582 -3.9597738 0.17717686 0.735501 1.2181418 -3.2242417 -1.5557698 -1.3516482 3.53874 1.9026059 -2.526545 -3.5254939 1.2295349 1.6935819 -0.17435166 -0.49352884 2.067954 2.2812412 3.4574864 -1.0731483 -0.91837865 0.53062814 -2.831451 -0.811272 0.6331095 1.7765481 0.4569513 -1.5757641 -1.4788125 -1.9871019 0.49768716 -1.2504033 0.69556224 0.5320977 4.0624857 -0.46315405 -0.014178872 -4.877192 -1.6310712 -1.1685936 -1.8412368 0.20841485 3.358691 2.232075 3.970227 1.6426036 1.2144572 -0.01677522 -1.5658705 1.2198988 -3.7182505 5.451635 3.2585652 -1.970112 1.9275783 2.7341642 -0.4939527 -4.104277 3.8036828 2.5506 0.3313716 -0.65605396 0.26636332 7.545379 2.3326254 -1.3193585 0.5413503 -0.23140222 4.4171042 5.490428 -6.4456887 -2.6854682 3.6084926 -2.189258 1.4059615 -1.0963422 -0.6200911 -3.1609912 1.4246652 0.60038316 0.027853698 2.2840755 3.2376728 6.0551596 -2.504025 -7.3980823 1.701765 -0.026949078 -3.1516683 1.0869325 -1.7708194 4.67387 5.6797624 -3.6865969 1.3010364 -0.2310506 2.7196622 0.6221275 1.6536434 -0.41598785 -0.9186436 6.5654364 3.442774 -3.4589758 -4.214989 2.9628522 -2.4603896 -4.0666285 0.4805306 3.0425756 1.8869429 -4.6984596 -1.0348847 1.017806 1.7874147 4.23521 3.7193863 2.0017107 -1.7003376 -1.192368 1.5020349 3.2001336 0.75024545 2.4989457 -0.91942424 -3.556855 -0.4214869 1.0107005 3.5500002 -2.166925 -2.335238 2.7259212 -0.21577963 2.435606 0.75049865 -1.1885957 1.4117621 1.998568 -2.2948554 5.3305135 -0.14588097 -3.826868 -1.8420709 4.1922026 -0.28598017 -0.63980126 4.0397563 -3.9872332 2.9184637 -7.0115905 2.0633855 -1.1140038 3.0727901 -1.678151 2.006837 1.5513825 2.5415585 -3.9082503 -2.1328714 0.069449596 0.48474008 2.1499293 -1.1369545 -2.8552895 -0.82255745 0.6202807 1.3132217 0.59426314 -0.71775043 0.08473041 -2.2757626 1.4824442 -1.2376494 -3.1988504 0.58238757 4.1318855 -0.057068646 -1.3873072 1.048667 -0.36902773 -0.8365935 4.4761453 -3.2247782 -1.2133294 -2.0085847 0.93479663 -4.6143713 -2.4462187 -2.9214962 0.10452296 1.3967842 4.4432397 -0.90174955 3.6895232 -2.223085 -1.932161 -0.15195206 4.4830256 4.435217 1.8399122 1.9852145 -1.8097216 -1.3587407 -0.9766505 -2.3411403 -3.6025763 1.1900946 -0.1377664 -0.73021436 1.3172607 0.45182467 1.0106436 0.1578214 2.0235014 1.5952294 6.5564346 -0.26570603 1.4955366 -1.1121525 0.058929008 -3.0041182 1.2995571 0.73347455 4.66056 1.7669233	2-(2-methylthiopropyl)maleic acid is a 2-(omega-methylthio)alkylmaleic acid in which the 2-alkyl group is specified as 3-(methylthio)propyl. It is a conjugate acid of a 2-(2-methylthio)propylmaleate(2-).
4922	-0.13236065 5.2768044 -0.2846098 -5.242843 1.3696243 -6.4422455 -3.7325172 4.570524 -8.175625 4.2996287 5.2618995 -6.3079906 1.6212959 -1.1508732 0.8600369 -4.9666386 2.3575082 -0.0008425303 -7.3715086 3.3421752 -5.8784647 -3.3603601 -0.65339994 -9.064557 -0.5937216 2.4324334 1.3813509 5.5016623 -2.632463 -8.695636 -1.3859601 -3.6066456 -0.7162931 6.956341 1.8973577 5.2839947 0.2909476 7.076651 0.7759047 5.7931514 -3.4562073 -1.262756 0.0611735 -2.987159 -7.202644 0.22688106 2.5984607 -0.75644463 -1.8073012 4.9375973 6.502403 1.174988 3.153863 5.873399 1.9862185 -2.6985881 2.0800033 -3.8336942 -2.959836 -1.2229015 -0.94779736 -3.7974772 4.3702865 6.6411366 -1.4282662 4.323084 0.8194951 -1.7516743 0.6722727 1.4855968 -0.12000349 2.2922053 -6.707589 2.5324204 -3.4050963 -0.82326937 -2.2557666 2.0817554 3.9190857 4.3619213 -2.7836392 -3.017631 -0.8467869 4.5158353 1.1338223 -2.6146228 2.2760203 1.8640105 6.9426346 -0.038985908 0.67183745 1.3411602 -0.6755927 2.871272 -0.37886888 1.4515374 0.6137186 -1.752411 -1.0105617 1.1351657 -0.45608136 0.11665854 -4.562167 -2.9395127 -2.021641 1.5819081 -0.35603964 -2.0833623 -0.62746 6.0080037 -4.6066303 -3.0911899 -8.222816 -2.3112428 1.2687416 -2.2398348 2.5509384 6.465954 0.6388724 6.6990848 4.1156096 -0.06529391 -3.572824 -1.774215 6.0447025 -8.344261 7.8370814 8.019111 1.3132735 3.793038 10.721023 -1.1907548 -8.783389 6.6630707 5.531833 1.0877213 -1.7931628 -2.9789104 8.366033 1.638818 -4.0943522 -0.4689141 -0.051622286 4.2599545 8.028592 -9.468871 -1.2556578 3.5580215 -5.9403253 2.9254408 4.747474 -4.093863 -9.0070915 3.325124 -1.7014366 -2.3726847 5.253173 1.5806401 7.333046 -5.327786 -8.167794 0.069319025 -5.058593 -4.9532986 4.2426004 -3.5479648 10.381183 6.2437587 -6.2553644 1.1349492 1.1815219 3.1902092 3.5077612 3.1656353 1.0672219 -3.9130037 9.888148 6.168753 -11.131572 -8.217613 7.3609977 -0.21940105 -6.51669 3.5827298 5.7703743 2.817719 -6.1863565 4.0172634 0.16936567 4.03504 6.713278 4.247571 -0.686925 -1.9317868 -2.914423 -1.5784992 4.8951077 3.6889377 1.1240418 0.09603321 -2.8799736 -7.0211997 1.1083626 4.87363 -0.6023294 -2.1094384 4.0371184 2.0922372 3.3368547 4.6743484 -1.8752036 4.795757 4.798747 -3.40676 6.138363 1.2642617 -7.216779 -0.711953 3.4621403 -1.5981007 -0.46324354 0.1232958 -6.758884 2.518553 -10.833725 1.4529716 1.4937233 1.5013832 -3.0530906 0.42402217 1.985075 3.9156709 -4.1168995 -3.3716931 1.3651235 3.870944 1.8641598 -0.9339843 -1.3902925 0.85337806 1.0858701 0.13001269 -0.8252041 -0.2173517 -0.21486594 -4.1293283 3.586681 -0.25565624 -6.687861 3.6095505 6.4977174 3.111487 1.6010112 1.7364063 -2.991551 -1.8118167 6.880223 -2.9848387 -0.21976301 -5.1566963 2.8241556 -3.7366285 -3.4748178 -0.9048753 0.3813964 1.8935504 1.0594151 -0.23711297 5.478948 0.6968894 -0.7705996 -2.1717236 5.3615556 5.993789 7.7378507 -1.7664192 -2.1385899 2.2731783 0.856469 -1.6834841 -7.8146057 -2.7969344 -1.6446958 3.1760638 5.3028584 1.1422687 5.218914 -2.3415265 3.7582395 -0.14556974 7.44294 1.3610873 6.2558527 -3.524078 1.4391401 -8.083657 3.3976135 1.4477271 4.3612204 4.6505737	Proglumide is a racemate composed of equal amounts of (R)- and (S)-proglumide. A non-selective CCK antagonist that was used primarily for treatment of stomach ulcers, but has been replaced by newer drugs. It has a role as a drug metabolite, a xenobiotic metabolite, a cholinergic antagonist, an anti-ulcer drug, a cholecystokinin antagonist, a gastrointestinal drug, a delta-opioid receptor agonist and an opioid analgesic. It contains a (R)-proglumide and a (S)-proglumide.
9887988	-1.1955197 5.8039746 -3.5494332 -4.659877 -5.1704354 -9.271498 -5.424566 0.45090675 1.9863906 2.6348608 10.333896 -9.768836 0.32725167 13.561158 5.9423304 -0.8060688 10.529458 0.05124654 -16.854048 4.729492 -1.2137741 -10.59884 -1.690048 -2.7564375 0.487332 -2.5485024 -0.1882019 11.7248955 -3.7126725 -4.3284225 0.108445466 -3.0698628 3.934885 6.659498 2.5815852 4.6351337 -2.180524 5.7521267 0.041390568 -1.0683969 -2.639828 2.890946 0.93902975 -11.454618 2.3216004 -2.1948934 6.3867745 -5.148691 -0.05096574 6.295194 7.424578 -3.105154 2.6484432 5.5729856 -1.4970574 7.514063 -8.709803 -1.6808878 -4.296253 -3.2859159 -0.18250702 -2.4508998 -5.041372 6.4881124 -3.7836454 -2.8726172 4.664404 6.592336 -2.7227004 6.33213 3.7202728 -0.24016646 -4.3058023 0.42297006 -0.14226843 -4.6410394 -6.693581 12.249839 10.476295 11.96493 -0.68402636 -5.6883783 -2.9075592 4.194996 1.8150513 -3.9087815 -1.050922 -4.787193 12.766639 -6.121616 -0.7675685 -3.2274854 -3.41218 0.32423592 -1.2749367 5.613044 2.411847 2.1437702 -6.2622356 0.70734584 1.7792649 -11.973308 -12.231308 -1.9050945 6.843377 1.5564083 -1.0816668 -7.4586973 -0.8288519 0.74091595 -5.499421 -0.8135033 -1.3525774 -1.740801 11.184625 -3.3278975 1.1472471 -3.519364 2.3792374 9.330973 2.9637458 0.13416307 -6.387532 -1.1515676 8.763305 -8.54212 7.544472 5.165607 -4.645737 4.76211 3.2917 1.5480775 -12.095796 -0.66702855 15.972744 6.941997 1.0959123 -0.39548904 8.540432 12.469102 -5.561734 -4.1457777 -5.240669 4.4510736 7.23759 -7.803328 -6.5087743 0.63545614 -6.3926415 -0.6787013 6.622155 -1.794326 -19.41162 3.5571465 -3.1490648 2.4844282 8.795421 1.9625869 -0.9171348 -8.2129965 -4.3347273 2.191261 -3.1401505 -4.310995 6.6120405 -5.9435587 13.3171625 5.692353 -5.881672 -7.048044 -1.5167488 4.548786 6.2881894 -4.080303 -0.82662356 -1.5655425 4.8594966 3.4743633 -3.9421787 4.784665 1.5372251 -2.2889655 -12.905026 -3.5496793 4.4366083 -3.9897752 -9.914615 7.4120684 -1.1350205 1.5081036 5.7084913 2.0806794 2.8079896 -1.5070025 -5.6239047 -0.592617 8.912161 -3.6018014 -1.1138155 -0.31585592 2.2494614 -8.713794 2.789501 5.8466105 1.1029382 1.2497939 2.0033896 -2.030085 6.950382 4.845492 -0.98016655 7.0905695 -0.821829 -3.7498302 6.6615863 -0.31741723 -0.30494347 4.5636744 -0.48132592 1.0898893 2.8325725 -7.108072 -4.3093514 -0.06189719 -5.950902 -4.065488 6.717653 -3.600873 2.006697 -5.209167 5.8055415 7.499869 1.6510694 -3.8099911 -3.263372 1.9432188 -3.2657387 -1.1270703 -0.34975746 -6.856931 -0.79871297 -6.011156 -7.9019 0.4594915 -0.71233714 -4.7519855 2.151911 2.3737988 -1.3452259 -1.5066913 3.2365663 4.92533 1.8425498 2.4054906 -4.0370145 -0.565916 3.2883472 -4.634885 5.328137 -4.4607944 -2.5603967 -9.944413 -5.860128 4.566479 -7.9286485 0.82663167 1.8362398 1.9741831 1.3760071 0.99242973 5.6555924 -4.029148 -0.4580961 15.932719 8.087376 -1.442327 3.877572 8.069401 0.45676768 -3.863437 -15.18332 -7.492027 -7.3956404 6.30797 6.4063697 -8.737607 0.7705668 1.5935678 10.832177 1.9150952 2.0698895 -1.2786099 12.453259 -0.06792982 -0.59885246 -9.256961 4.1086254 -2.8817453 5.4908543 8.312928	TAN-1612 is a member of the class of tetracyclines with formula C21H18O9, originally isolated from Penicillium claviforme. It has a role as a fungal metabolite, a neurokinin-1 receptor antagonist and a neuropeptide Y receptor antagonist. It is an aromatic ether, a cyclic ketone, an enol, an enone, a methyl ketone, a member of phenols, a member of tetracyclines and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a TAN-1612(1-). It is a tautomer of a BMS-192548.
44176419	0.61730784 6.271872 1.30951 -8.240741 -4.076566 -13.557251 -8.231819 8.085309 -6.032277 7.565511 9.72749 -9.6950865 -1.4213616 1.7483206 3.2121174 -9.74889 3.029755 0.76328814 -14.475053 7.5129933 -12.033594 -8.616915 -5.176898 -15.611927 -1.2805004 7.552116 0.484901 13.46874 -2.9348953 -14.023843 -4.6235294 -6.699856 2.3472166 9.136457 3.7699196 6.1252394 1.1785194 16.67805 1.6141598 8.303234 -9.957916 -0.61162907 -0.41527227 -7.4636493 -0.35098112 1.8995323 9.139439 -9.265067 -3.8391213 6.083981 15.493342 -3.2035303 9.816216 9.200509 5.935569 1.2484926 1.1834235 -7.0886207 -7.898925 0.4944571 -0.67947024 -4.670974 -3.1755776 6.4161997 -1.5946335 2.1539617 5.1224875 -1.9254029 3.8670523 1.0070881 5.9334736 1.6888548 -10.12694 0.6817779 -10.749875 -3.429434 -8.876935 9.58298 10.5118065 9.084237 -1.9865887 -11.937727 -1.4086047 -0.8131874 4.8111234 -3.7586806 -0.45156807 9.506269 9.840692 -1.4205709 -4.5841055 -2.4847035 -4.155125 0.8487223 -4.0016823 2.8040397 2.319728 -5.2422295 -0.5858617 -0.07163457 2.1556513 -12.470148 -10.122995 -7.3256006 -4.783318 2.0984502 0.28142774 -10.055613 2.5681021 6.756611 -8.91063 1.0043442 -11.691953 -0.47187537 13.282331 -3.7449331 2.6619344 1.599622 2.5142767 12.302269 14.376913 -4.4887614 -9.35119 -6.9630637 9.044443 -18.573473 15.096642 13.848157 -4.257324 6.0483823 12.506652 -5.404474 -15.581228 8.793576 17.301966 10.623525 0.5929797 -7.7692723 14.917664 7.1596794 -7.9766693 -2.4627564 -1.8347533 10.044527 16.028414 -14.568339 1.2340183 7.8957467 -5.7974677 3.0190504 11.170922 -3.5515819 -18.005392 -1.5621245 -4.496283 0.7668432 14.036426 1.5550342 7.4774227 -8.604708 -14.834769 0.58185065 -8.104811 -7.739072 11.333094 -12.081268 17.165894 12.140211 -8.068064 3.6736472 3.539186 -0.6490755 11.779417 0.82841706 6.2737746 -4.5760365 11.364923 6.8376694 -7.763149 -2.4077954 10.883862 -0.85313576 -14.1131525 -1.3153665 4.368307 -0.67709434 -11.651371 12.095335 0.075997904 4.483305 13.577571 5.0497103 -0.38670802 3.867865 -12.280855 -2.3619626 7.0043387 3.3807263 -1.3275499 -2.7808402 -6.814581 -10.222008 3.4646144 12.660161 -0.5662715 -3.0821445 2.819357 1.6797028 2.954585 9.3001585 -6.690611 7.974634 4.926376 -2.3862648 12.755777 -0.008177653 -6.362701 1.0453318 0.22492957 0.71604234 4.142951 -9.335861 -13.556635 1.4519187 -16.305143 -4.0252757 13.141257 -2.162072 -0.2514262 -6.623657 4.649377 13.79859 -2.2285924 -6.8540945 1.6214442 4.3925643 5.431444 0.08948718 -1.4010328 0.42182288 9.576394 -6.206011 -11.030858 -2.2068985 3.3439639 -8.04622 7.401253 6.0600286 -8.984461 1.822688 11.492885 6.7978 8.046162 2.900101 -7.7580233 0.11121911 10.843029 -10.532902 1.938048 -13.783865 5.1025777 -9.930293 1.3723636 4.3250637 -6.0265594 4.794315 -4.1683855 -1.434794 6.2241797 4.965885 -1.3650093 1.1166921 15.11006 16.24599 20.638758 -2.1242404 3.487406 -0.046745762 -4.3182406 -3.0866754 -13.461786 -9.672364 -6.230223 0.8506665 8.890124 -4.150976 9.406537 -5.236553 9.577848 -2.527737 12.584927 1.840405 12.864093 -5.676571 6.1942334 -12.108583 0.79319555 1.8392198 12.683411 7.4436717	Fura-2(5-) is the anionic form of fura-2 dye. It has a role as a fluorochrome. It is a member of 1,3-oxazoles and a pentacarboxylic acid anion.
46224539	12.576663 25.493555 2.7731721 -9.073749 1.184561 -32.572674 -6.1022463 14.806216 8.139984 21.345276 20.066212 -21.225893 -3.1558263 17.599728 6.365956 -5.4051714 16.950743 -5.173861 -42.318855 21.11236 -28.000216 -26.469496 -27.944412 -17.215498 -26.757637 9.716464 7.471611 32.96071 -7.659979 -20.431995 1.1873988 2.9007645 1.1362187 23.001833 31.065628 7.0744543 1.3736696 21.541105 -6.0220194 4.8387356 -19.238585 2.7936854 5.257644 -7.385246 -21.416317 -2.0836866 10.723006 0.23052648 -4.283674 16.216036 24.860537 -5.185875 16.62949 8.273672 21.901976 1.461694 3.7834625 6.89373 -9.466721 -13.456735 10.358816 -19.201439 9.86112 27.711617 -11.397248 -3.5955958 9.713391 8.04814 7.7142467 -1.046214 -5.108866 12.924719 -28.071363 8.800181 3.3664494 -4.119034 -22.523474 16.989248 9.070728 11.399584 -12.311162 -11.127472 -3.036493 17.643032 4.6613097 -11.883834 18.183643 2.64336 28.456343 -14.296979 -0.07433708 -4.52114 2.9405677 7.416329 -9.74613 6.369102 13.740646 -1.5958905 0.4285479 -0.6629954 11.665861 0.8892596 -20.6923 -1.6684446 6.878942 0.48774707 -9.480039 -6.3314962 -0.43237075 30.140038 -26.384579 -3.8183568 -5.360772 -2.1580138 21.05951 -10.4332 -3.6092892 3.042137 19.219206 20.627777 19.570782 2.336426 -30.397793 -2.5770886 16.934702 -31.359365 39.52418 19.802727 -10.273681 26.518372 16.990133 4.2893624 -28.868118 22.333673 34.6545 1.5537034 13.333374 4.24237 35.94059 23.258495 -8.375754 -4.118258 5.8459783 21.283518 28.463385 -26.406887 -14.07943 31.745232 -27.85162 4.7469697 12.811188 -1.1065912 -30.215508 6.058804 -1.1850369 2.4689717 27.647404 25.02748 30.203007 -15.608921 -22.788126 2.1945212 -29.058651 -14.062841 -5.9450583 -14.4323015 40.811386 14.045816 -21.99547 -6.375467 3.794771 15.499615 13.855313 -3.670256 -2.284037 -10.403765 25.53251 21.322844 -5.326486 -3.1605463 -1.3089213 3.4076364 -13.631921 -0.02523598 20.081963 2.200249 -1.429801 -6.5443234 6.1139903 2.2174873 23.57999 19.025873 9.53569 -13.226685 -2.023349 11.229501 9.780424 -2.2667954 -0.3437761 2.0555346 -3.4196265 -7.363282 19.473192 23.497786 7.7086916 8.71463 5.9944954 -3.1369908 14.544238 19.790977 7.1059227 1.0777091 -7.7965856 -0.83964604 1.9994597 16.644585 -4.330801 4.4845433 11.714981 -1.6853217 0.71919185 -15.421663 -11.643694 9.769392 -16.518625 -18.261158 -12.189266 4.507849 0.21709153 5.4639106 1.2183568 11.128796 -4.3074417 -3.7847435 2.2045443 5.6657004 22.131815 -3.582138 -3.896686 -14.179263 -1.0020084 0.17043488 -5.032835 -2.166515 7.3276253 -3.0120451 -1.4659542 -4.131739 -6.6549025 -7.9807167 18.84156 9.046741 1.7284198 4.5648675 -2.5546029 16.816061 9.059326 -24.94487 -4.6921196 2.9220119 -9.444263 -7.6967745 -8.607036 -1.1929462 2.0752003 -6.681891 11.485144 0.4652088 14.934967 -8.343139 -1.8462491 3.619516 8.725893 1.9863331 32.885902 5.2678375 -3.796766 -17.020575 -3.099919 -4.3987074 -5.3324223 -10.087504 -5.7429624 1.3781155 13.358394 -19.892029 -13.057174 -8.803836 19.216478 -2.0974133 17.115814 -7.2994113 28.668913 -7.719984 -3.3368747 -30.51795 -2.190902 5.504027 9.589749 11.70354	3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-).
14045	-0.15183766 0.5396062 -1.124629 -2.9007432 -3.2668085 -2.5221367 -0.65144897 -1.2503073 -2.0412688 -0.29570672 1.3989369 -5.503553 0.063865975 2.7486632 -0.7516303 -0.7394066 -1.1494286 -2.527561 -3.4731035 0.9042247 -4.3884315 -1.3845022 -0.8743138 -2.301809 -2.9578772 -0.63246256 0.31793913 4.755221 -0.7318656 -1.5265222 1.8776503 -2.3543105 -3.0908642 2.9107735 4.387675 1.4309969 -1.1767418 0.06231512 -2.3936877 1.4439648 0.77276134 -1.414005 -1.8344498 -2.4339643 -3.4691415 -1.9456213 1.2706013 0.4905104 1.5535443 3.4734726 2.583966 0.43306726 0.17900538 1.4507225 0.40626395 0.2567706 2.5231023 0.08216322 -1.1268079 -2.7682874 -1.443415 -4.413079 2.7349908 5.236096 -0.89625055 0.44422147 3.3703525 2.8549435 -0.39734185 -1.5653214 -1.5130539 4.1346235 -4.553173 -2.0446422 -0.89644504 -0.93349916 -2.5615826 2.2271008 1.3180296 3.7920346 -1.0453832 2.7215085 -1.6203778 3.4400718 1.4941373 -2.4442606 0.587457 -0.44027922 5.5581603 -1.5815182 -1.9247761 -0.98752034 -0.43428653 -0.51764715 -0.9647364 4.331487 -0.8931302 3.4645555 -1.7553402 1.4759033 0.81815076 -1.0577399 -0.22454701 0.14254475 0.014255337 -0.7348293 -2.429848 0.83022773 -1.6826284 1.7503784 -1.2591312 -3.6983535 -3.9243736 -0.20226993 -0.6285128 -0.10263105 0.99558973 2.7907588 0.54664046 2.6796367 0.9044492 1.6584212 -0.3920809 2.1394136 -0.037142813 -3.7686534 4.013934 3.8124702 -0.042594608 -0.5614572 5.3575573 -1.9653616 -3.382234 0.7746125 0.09680293 -0.9490442 -1.0713749 1.9528959 4.240043 -0.428969 -3.2987509 -0.94520557 -2.661085 1.0766088 1.226865 -5.116353 -0.9445142 0.15286855 -1.4871529 -0.9669005 -2.4057546 -2.0488582 -4.969512 3.3108094 0.92749417 -2.8911474 -1.2581805 1.9698653 1.82567 -1.7085596 -0.57743204 0.8262391 -0.15341994 -4.0242944 -0.65339446 0.31257084 1.8991642 1.8346517 -0.6179384 -0.37161678 -1.8149031 4.771856 -0.82219195 1.964025 -2.3435035 -2.8806057 1.6501365 3.7207425 -4.7720656 -6.041042 1.8038232 0.59287953 -0.28862435 1.3908684 2.4212513 0.7112329 -1.7620009 3.1150732 0.9042076 4.7528505 1.3445059 3.10372 0.061353832 -3.0290616 2.0072181 -2.3909307 1.2712368 1.7437626 1.1618623 0.6715553 0.9135822 1.5130839 0.67356026 2.43849 -1.0240934 -0.5430512 1.5773079 -0.3092036 1.435765 -0.21560594 1.2637057 -2.6308956 -1.4658612 0.32392782 -1.34432 1.8115101 -0.52157617 0.8301766 0.48208258 0.28597182 -1.0693579 -1.398541 -1.0286919 -0.010846893 -4.3607283 0.62264955 -0.7353821 1.414774 -2.579759 2.883092 1.8097492 2.5456512 -1.8605038 -2.2638962 4.0891156 -0.5309457 1.0410638 -0.3569718 -0.77874386 -0.8198103 -2.7795691 3.1052058 2.6086674 -0.56223196 1.2124897 0.8491565 -1.4574258 -0.6682002 -2.025971 -1.0185761 1.2609992 0.49231917 -0.35742816 1.1256101 -0.5333553 -1.0252497 0.3776253 1.5202 -0.23468089 2.1428027 0.57871574 0.1919826 -1.6964941 1.4772604 0.98720884 2.7883928 0.98093176 0.22703771 1.0391146 -0.7085526 0.674301 -3.6718838 -1.8989207 0.085157916 2.70527 -0.7930885 1.9583069 1.9835104 0.199037 -1.7833622 -3.2612708 1.721178 -1.377702 2.938839 3.260335 0.9732468 -1.8475145 0.8736955 1.437162 0.34513694 3.0535371 1.6286689 2.5168433 -5.217796 -2.7485452 -4.295816 -2.3231544 0.1738918 -1.033907 0.6993824	2,3,5-trimethylhexane is an alkane that is hexane substituted by a methyl group at positions 2,3 and 5. It has a role as a human metabolite. It is an alkane and a volatile organic compound. It derives from a hydride of a hexane.
46878423	0.20085633 12.635523 2.8067088 0.20954344 2.4948008 -22.669964 1.8151324 6.862927 13.51809 4.2907777 5.031991 -8.145885 -7.3633013 11.004766 3.2020445 -5.019127 4.448022 -4.466692 -25.48518 12.781272 -10.989798 -16.10668 -13.951533 -6.046007 -10.67721 1.1291577 0.76962453 8.865046 -1.9207641 -9.996492 -0.18633534 -2.515121 4.099565 9.4904995 17.74407 3.110712 0.051625192 9.964676 0.43886 -1.0746056 -10.004697 6.188645 -1.4762197 -3.7330177 -8.336975 1.0698107 3.372172 4.5592284 -1.4870545 11.925155 14.847087 -3.8974192 9.6612625 4.880704 14.915909 -4.548883 -3.8769946 1.7159194 -8.309973 -3.8866153 4.803875 -5.681194 4.1563497 5.9552135 -6.21329 2.412387 5.12205 4.214648 3.5320516 -6.319667 3.0345294 6.2862077 -13.52758 4.8476124 -1.2407013 -3.9686317 -18.585182 11.01935 1.8465823 4.2932024 -7.663866 -11.381453 -3.289001 2.39713 1.2748185 -2.659202 12.953994 6.100511 9.949831 -5.6033683 -2.4641361 -1.1162643 2.6305146 3.746961 -6.474746 -1.1731436 12.266644 0.07672274 1.9952447 -2.5793974 7.9828935 3.0750015 -15.864772 -1.8094764 6.221564 0.036661364 1.4953507 -2.1650846 3.2387004 11.240714 -11.22804 -0.83957714 -0.8528105 -1.5042169 17.218147 -5.037692 -2.31392 0.69555914 12.321787 8.634702 12.901061 0.07015682 -19.005747 -3.4407434 9.562204 -19.96051 21.12792 12.151657 -5.841257 13.944175 4.185419 5.046801 -16.339169 16.539324 24.884178 3.6040175 10.237652 -1.172558 18.597044 16.305973 -2.1042044 -3.022263 2.9652832 7.7393613 25.877937 -9.081463 -4.451557 21.661818 -14.264893 1.3369472 12.18281 4.220754 -19.28186 0.35146555 0.505376 5.5361266 18.886131 12.508195 18.246498 -7.1535296 -15.057072 1.7723308 -16.895927 -3.7592442 6.87095 -8.807869 28.791395 8.072131 -15.056861 -1.5021033 9.073973 11.05442 10.759088 -5.3630257 -2.1480238 -3.25153 17.892086 10.9027 3.3379707 1.3865051 -7.372811 2.0994258 -9.872475 -1.4211674 3.6762986 -5.0620437 1.2403804 -5.873975 2.627991 -4.0150065 10.882445 7.439017 4.157815 2.8847966 -4.307002 7.122741 4.2636075 -2.1572409 -3.7550468 0.8369835 -5.174425 -7.0408025 7.193978 15.000252 7.7719913 4.1365623 0.47829965 -2.401169 5.3815746 10.529179 3.275221 -1.5315094 -6.2842593 1.4377198 -4.494685 7.364898 -1.8460698 3.3304594 7.6891017 -4.7232504 -3.8732703 -6.9757957 -4.941066 6.191215 -6.595641 -11.119445 -8.012199 -0.9200793 2.732285 -0.31479502 -0.29118747 6.3037834 1.4766506 1.5525085 -3.5695753 -1.4321756 12.439176 -2.1757514 -10.033826 -6.032299 1.449413 -4.515475 -4.2325892 -5.0604715 9.962594 -0.058875315 3.278804 -5.213293 -2.1977465 -1.9193667 7.392599 5.739344 -0.9304806 3.8710704 3.6427336 10.496186 -0.08393562 -16.106506 -6.312048 1.5499076 -4.5660768 -4.964423 0.033423446 -0.85749614 2.110492 -5.123347 4.528561 4.1485415 7.675353 -2.9352896 2.0273147 2.9598603 5.4096165 -1.4954329 17.385284 13.012746 1.1986969 -10.027126 4.442741 6.5487895 1.8695717 -7.358899 -4.1868396 0.5479711 10.174128 -10.816761 -4.1569753 -7.1267548 10.18176 1.3902282 6.2218223 -5.101739 18.164745 -5.808534 4.691126 -13.336408 -6.12676 -0.79121566 6.8502674 7.1556726	UDP-N-acetyl-D-mannosamine(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-N-acetyl-D-mannosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-D-mannosamine.
2015	-2.069024 4.3050838 -2.509436 -0.36101794 1.1248893 -5.707463 -4.9634957 2.1632905 -2.8327286 0.5914012 2.7721012 -3.301202 0.5270727 6.946911 3.2824836 -2.0732317 2.869298 1.1069113 -5.9888835 3.6118329 -4.062604 -0.41908997 0.5119594 -3.603809 0.60000503 -2.382821 -0.99185425 4.496671 -1.4812049 -2.5747204 -3.189475 -0.82456267 3.1133695 1.2637095 0.07265447 3.4278152 2.139108 1.9951036 -0.5778998 0.10567115 -0.19839169 2.6808882 1.6550393 -3.3698368 -1.23356 -1.6506313 5.9153423 -1.8141797 0.18661577 0.9271848 4.510998 0.31102103 1.6497403 2.7115517 -3.4955437 -2.4431953 -2.3026698 -5.6665287 -4.480218 -0.010969434 -1.2070926 2.670131 -0.8953321 0.4445141 -2.1237497 3.1145594 -2.9064696 1.1637554 -1.3128996 1.512519 -0.38663954 2.3594441 -0.91525966 -0.19287823 -0.8691776 -1.713052 -2.1669805 5.1028724 4.155166 6.6721025 2.6094146 -2.8876777 1.4997624 0.33435965 -3.3968627 -0.38030165 2.0137365 -2.5157406 3.7723136 -1.4934335 -1.1166561 -4.749872 -0.41371128 1.0948395 0.73768616 1.0608659 -1.1607875 -0.5765798 -6.309221 -0.1740081 -4.1030493 -2.4071562 -4.1126156 -2.0609002 4.219244 0.49905378 2.4998894 -4.3043604 0.8251066 0.24675313 -1.028042 -4.6164865 -3.7934391 -1.1940092 6.20081 -4.084945 4.197097 0.28410572 1.3223947 5.2693396 1.0565379 -0.851221 -6.2398696 -1.140843 7.3250628 -4.754874 2.7030883 3.363355 1.2136619 1.20171 5.4849463 -0.27086213 -6.116177 1.1569258 6.076343 3.009145 -2.490244 -5.8420463 -1.2212746 5.764432 -2.239647 -0.8366678 0.015441213 4.7402153 8.329553 -2.498577 -0.036398776 0.19127461 -4.3097773 1.6957952 7.564644 -3.222208 -11.764179 1.3637526 -1.343002 -0.74885035 2.685822 -1.3263633 0.5095429 -7.6125975 0.22638406 0.42975459 -3.1333642 -3.7668636 4.117309 -3.0196881 6.9251137 2.3842957 -1.8487272 -3.2756157 -2.0717366 -1.683861 4.89029 -1.4731961 3.3618817 -3.1392221 2.1874921 -1.7453549 -3.5809793 0.15894231 7.33752 -0.8980288 -3.0659974 -0.9762195 3.8760703 -1.32066 -6.432049 3.0660877 -1.6110511 -1.3280656 7.3376656 -2.1280465 -0.6066364 -2.4338064 -5.0669513 -0.7151141 4.4943576 -0.82629377 -2.5703104 -1.3711791 0.9751649 -8.820189 1.9885013 1.6642332 0.6594951 2.1815689 1.2606442 -1.8994721 5.8887978 2.037682 -0.9844281 7.138359 0.9072181 1.4940616 5.536845 0.85725534 -2.235159 2.4922264 -2.5235035 -2.9208515 0.8829502 -7.377738 -4.297552 -4.1754656 -5.9257207 0.08218441 5.406499 -2.7193937 1.8136454 -3.3898544 1.2437304 5.866174 2.93626 -0.78994185 -3.016802 -0.78963053 -1.3890958 -0.11363587 1.6579692 -0.6750666 1.3703065 -5.2656975 -3.07544 -0.10292691 -0.8988871 -2.708642 3.013291 0.5227221 -3.2866225 2.921175 2.336478 4.024386 2.6768303 -1.3291941 -4.0496125 0.46684062 3.2375233 -4.5394063 1.4074112 -4.9048686 -0.74550724 -2.0244446 -6.525954 3.292616 -6.43877 -0.32936656 -2.097748 0.3390205 0.4037058 3.0954666 3.1379085 -1.4348619 0.71215194 6.9225664 7.727857 -2.8396556 3.8140993 3.932235 -0.031709224 -2.6103847 -5.764652 -6.9228644 -4.6421285 5.431442 1.7175609 -3.0952213 3.386314 -0.3901149 4.365146 -0.60185426 0.83024764 1.8798373 6.128808 -2.568 2.1117213 -1.9377987 0.95288837 0.6008247 0.8349267 2.9843946	Acridone is a member of the class of acridines that is 9,10-dihydroacridine substituted by an oxo group at position 9. It is a member of acridines and a cyclic ketone.
6931339	0.16686516 4.250222 0.020735562 -1.7007335 0.26019758 -6.249777 -4.5357018 1.8813043 -3.409915 1.9364243 5.4184713 -2.57312 2.7056832 3.6350899 2.8863533 -1.9598873 2.216996 1.7302566 -5.5718617 4.076624 -3.3211462 -2.0964446 -0.3638119 -4.780129 -1.5874815 -0.5943864 1.5366579 5.988533 -2.57425 -3.536775 -3.222949 -2.0463533 1.5221553 1.0179193 2.7601829 2.8922524 2.9779422 2.5597656 0.08209343 2.320646 -0.727054 0.42048728 0.8831226 -1.9722054 -0.6614818 -0.07511634 3.8732042 -1.8626497 -0.8231163 -0.058425143 4.5838156 0.65127075 1.718636 1.9270543 -1.4164308 -2.117071 -2.2972062 -2.692341 -2.6305003 -0.4082116 -1.131242 1.603267 -0.8474694 0.7276572 -1.3624369 2.5393338 -1.7708623 0.08963509 0.9286467 -1.7593062 1.3253623 2.5634146 -2.6046193 -1.1171757 -2.2899532 -1.1663651 -4.810718 3.1455798 3.0162702 5.9490027 1.4913621 -1.725897 0.28401914 1.2418126 -2.0904355 -0.35157475 -0.7825235 -1.5789284 2.0666678 -0.61313426 -0.823251 -1.7956238 -0.018816039 1.024961 -0.51027316 0.27616614 -0.70761263 -0.8573257 -5.9245005 -0.43572158 -0.88631487 -2.2589812 -3.1669924 -1.9947193 1.2725405 0.37000266 1.7741444 -4.304198 1.1383625 0.99208343 0.24418667 -3.8818603 -4.1215854 -2.3242247 4.9989815 -2.7923226 2.5292811 1.9675587 1.5468535 4.814407 3.1143558 -2.2311063 -2.2200925 -0.80253685 5.3523455 -5.305696 3.2725632 3.7218974 0.35992077 1.7173988 4.0820255 -1.985075 -5.790345 1.3520656 4.2246113 2.452635 -0.8606004 -6.339288 1.7959486 5.5107384 -1.1967046 0.6334333 0.59173197 3.6630445 6.583998 -4.8405633 -0.9842014 1.3027579 -2.9020104 1.31058 3.8307567 -1.2668989 -7.8536563 0.017771222 0.2317554 -1.0787312 1.4680581 -0.7116211 2.2111712 -5.1064234 -1.4550627 2.488179 -0.42467934 -3.323417 3.9254286 -3.5746627 4.1024446 3.1966102 -1.8735579 -1.5313984 -2.0039651 1.2879207 2.6885877 -0.4562809 1.9576248 -1.4087311 1.6890724 -0.17191747 -1.5031046 -1.3395722 6.8137655 -1.7009445 -3.470994 -1.3310547 2.4699917 -1.9955177 -5.98821 2.2177324 -2.142882 -0.1735319 6.664649 0.67714804 0.4112062 -0.86522317 -3.3078644 1.3584205 5.0585456 -0.89775395 -0.5565957 -1.2208757 0.74009484 -5.80676 2.0984879 1.1033868 -0.65831476 0.6207464 1.9495419 -1.8590006 4.8491817 1.6988704 -1.5793276 5.3441343 1.9129045 -0.6481414 5.484585 -0.5884776 -1.7832367 -0.42281836 -1.4543096 -1.5378648 1.3873991 -2.1620507 -4.3729057 -1.6364698 -4.81416 1.133187 2.5101538 -1.6763041 1.5506178 -1.5241748 0.5330624 4.84585 1.8065363 -1.2246248 -1.5585206 -2.222796 -0.6346095 -1.461802 -0.35868013 -0.77962536 1.2318984 -3.5367212 -2.4990082 -1.182663 0.67436373 -1.0980457 0.48817414 1.8712647 -2.2508166 2.9085815 1.9877435 4.181973 0.7140911 -0.4856538 -3.6063952 -0.6121545 3.7377617 -4.1738315 0.9973099 -4.369467 0.44889566 -2.3773785 -4.47875 0.12741116 -4.961307 0.98725766 1.1201673 0.81075054 1.3006818 0.94336414 0.9567981 -1.1293635 1.7754993 6.8001356 4.00917 -1.5220084 3.8091733 3.2494102 -0.8213416 -2.0379295 -4.5451584 -2.758704 -4.152573 3.3398118 1.4082313 -2.1045458 3.1787534 -0.44237322 2.6998072 0.047312498 2.3981428 1.8206154 2.9301076 -1.6040816 1.032016 -0.8344378 0.12947842 0.8087941 2.2647982 2.4990969	(E)-3-(indol-3-yl)acrylate(1-) is a monocarboxylic acid anion that is the conjugate base of 3-indoleacrylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (E)-3-(indol-3-yl)acrylic acid.
53479611	8.065771 17.0958 4.526932 -12.546018 2.666778 -13.30765 -10.250766 9.234135 -14.0541 11.946993 21.094826 -14.4828005 6.3507195 -2.12631 -0.88432515 -7.4596243 5.5819044 13.961127 -24.646168 3.010336 -7.196143 -5.063447 0.05810277 -23.072668 -9.902162 12.624198 0.8902205 22.515907 -12.789763 -12.955462 1.3637869 -10.734063 -6.2137365 10.964795 23.598238 13.3186455 -5.4997187 26.429953 -2.4176643 11.7964325 -1.3352917 -18.281265 -4.983175 -7.5999255 -22.198818 2.688702 -2.091154 6.585698 -4.0253386 11.521458 18.571625 9.789532 14.367799 12.539009 9.672986 -15.612845 0.5346569 -1.6909612 -1.681356 -10.287951 -2.4554734 -21.782248 2.9302242 28.505373 8.559727 2.892392 2.5579662 -2.990579 12.090576 -10.371468 4.161778 -2.0064366 -12.90185 10.034152 -4.1445146 5.551628 -7.806426 17.915176 7.137268 6.5956173 -12.445872 -1.3213973 2.6009307 18.938808 4.095846 -0.95237446 4.963908 5.711232 27.294611 -17.34379 4.31385 9.9426985 15.4392185 -4.388845 -4.3808846 -2.7453809 5.0621185 -1.9470731 11.400946 13.033818 12.637527 8.722293 -11.721424 -2.458825 -19.796566 9.964872 3.6838336 -0.09603078 9.215769 20.896366 -11.290766 5.691675 -22.144684 -6.0471196 2.3613653 3.0373337 -11.762006 11.12951 14.731911 18.782133 28.842852 4.3900094 -7.370688 0.18554606 15.338676 -38.620495 21.676758 28.123774 -2.8444593 22.053492 24.530844 -15.615267 -10.490727 11.294737 20.19803 -6.893933 9.515454 4.7942443 28.70349 7.45403 -10.376358 0.6162149 2.2696524 10.216752 24.049881 -34.25518 -9.520984 27.468796 -20.759726 1.8021803 5.610087 0.12489581 -19.04359 4.623805 -9.980793 8.555702 10.064379 24.072605 34.112965 -6.2573304 -24.625021 7.628029 -11.812277 -13.679987 19.466787 0.6833937 13.115299 21.59541 -11.668327 14.567233 8.246 18.542526 -1.2341187 3.9268532 -3.536471 -0.06653492 31.06951 9.280341 -20.528856 -20.104095 1.4131694 4.4679074 -10.159443 0.5206946 17.43533 8.597192 -4.0835633 -1.2591435 10.917713 15.796268 5.67534 27.929277 -0.46350142 -3.2463126 1.4380913 7.6700583 8.765485 12.438737 9.806773 4.892713 -11.630775 -0.7015967 8.387291 5.8800054 8.036632 -11.748728 1.2522805 -4.1034756 2.9204614 1.3021402 -10.22952 0.7771505 12.862258 -20.25162 2.7178473 -2.9604588 -5.9120116 -8.649367 19.625286 -7.357319 -9.364945 16.37116 -13.404498 10.510356 -38.897003 6.4294877 -16.22008 -1.4898907 -11.830768 12.673439 7.386124 6.714294 -8.730235 -12.403653 4.043469 2.6847548 27.551874 -3.4226308 -14.60966 -5.82576 -2.4560952 -3.099567 6.697675 -6.0432177 5.4507484 7.3183827 0.23324797 -2.6220057 -6.9761114 22.297071 16.385565 0.42422646 -1.8419836 2.0484395 7.006156 -7.995092 16.166502 -15.828861 -16.315184 -9.902797 8.03423 -11.792892 -3.9554744 -10.72163 13.4862385 0.005661197 7.9745994 -10.761193 17.210262 -7.7147174 -11.786698 -4.3278584 3.9589593 2.0762606 2.6089401 29.584139 -6.6039047 -8.511604 16.72288 -7.8846965 -10.223325 2.5776384 -10.081907 -1.2858744 18.74861 11.304951 5.3650575 -9.513667 14.021356 12.057168 15.177709 3.1851463 13.879869 -2.871442 11.506814 -10.380274 6.549781 1.5543665 4.9349713 9.547122	1-octadecanoyl-2-[(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl]-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid and an octadecanoic acid.
13943286	8.478498 2.9015727 1.5934556 -2.2976038 -9.960352 -4.5172596 -2.940042 -2.7234173 6.359578 11.056577 10.448827 -6.4012103 -5.3892655 14.600195 4.003541 1.1349784 22.757912 -3.5361745 -15.3606415 4.6869636 -4.5280695 -17.351316 -8.577823 0.7285683 -12.650904 3.4902513 0.4888841 20.067776 -0.6801318 -7.1768317 3.8404698 2.3513012 -0.9123484 10.258814 16.052046 -0.66608685 -0.19140008 5.7105265 -7.1556563 -0.58874047 -10.207184 5.583345 17.43836 -5.9491577 -2.9513457 -0.79604334 2.5838046 -0.3010406 -2.9095664 6.8556795 7.218061 -8.433202 7.5738735 -0.48441672 3.9432356 16.54723 -2.4280598 13.089438 -2.4317052 -2.1107423 13.267197 -11.979855 -1.9902765 21.04396 -4.94367 -8.531484 5.7146053 6.2718797 3.1651587 -7.522599 -9.232981 1.5979897 -13.049786 0.46088058 8.587473 -3.8926873 -1.6851494 14.4755535 5.974946 5.5987573 -4.5151653 -1.9338024 -0.59071493 11.531577 3.0795832 -8.083023 6.300194 -5.584176 14.128061 -2.9926672 7.2069483 -3.9224267 -5.5621767 2.1902044 -1.9146793 8.7376 2.489504 7.306877 -5.618984 -4.896484 4.0206485 -11.166344 -7.1657033 2.350334 10.24159 9.118606 -10.057577 -7.644465 -3.09555 12.820311 -12.193981 6.5949 6.156294 -3.8334496 12.230951 -8.063688 -2.4276848 -1.9205878 8.767133 11.07793 2.9480398 5.469701 -5.719737 -3.7612708 10.922129 -17.109953 11.645859 4.7754064 -6.5562515 13.77247 -1.5127552 2.1877422 -14.923196 5.493756 14.607248 5.1300898 6.261795 4.333531 13.449314 10.216569 -10.068224 -2.1698527 2.9905205 5.5300803 4.723669 -10.118413 -12.267884 9.239304 -6.7798157 -1.7289871 -5.849497 -2.0783787 -9.926786 5.45761 6.0910573 0.045557037 6.0643716 7.3370347 12.105377 -6.40783 -7.285536 1.9961271 -8.8278675 -4.045037 -16.752739 2.9450674 18.025671 6.6353984 -11.022766 -7.340748 5.343129 11.412423 0.796067 0.9324464 -4.655349 -3.5049047 1.4855626 12.333568 -3.5966206 4.9880095 -6.993311 3.3425307 -11.199612 1.8454887 5.2683864 0.22975875 -4.659805 1.2236396 3.703008 1.3052684 8.679285 5.783756 5.86554 -7.6600327 10.254986 4.805644 9.359318 -3.1587605 3.129925 5.8263154 4.732424 5.6030498 6.4497066 12.235746 4.3017473 5.0340734 8.040122 -1.5729284 4.10269 7.2811165 4.1722035 -1.6656904 -11.42779 -9.433138 2.4635956 4.0674434 1.5372008 -2.0791447 2.838303 4.736669 6.950711 -9.042547 -5.5981984 1.0756638 -0.9552473 -13.928823 -5.1115184 4.6872554 4.641132 8.256277 1.6755326 2.0862298 4.904048 -0.32606265 0.64391196 3.731196 6.081299 0.76375127 -5.788154 -14.900136 -6.0258827 1.6740329 -8.323294 3.723644 -5.412876 -1.3249193 -2.019331 6.706083 -5.9348016 -7.683413 2.801894 3.6060224 -3.7084405 3.8133113 1.0386579 11.718235 4.573499 -5.6977873 1.4406976 2.2625277 -11.853569 3.9091053 -5.2430887 1.0368139 -3.4354217 -8.434296 4.331854 -1.7426372 8.62949 -2.9931586 2.1422212 -2.463434 -4.552316 11.094582 11.93814 1.0939283 -4.995614 2.743929 -4.9348035 -5.035001 -13.293705 -4.6902785 -3.2253246 1.2318525 -0.065353476 -9.335437 -17.137651 -1.9901379 14.183859 6.804858 8.261717 -6.112917 23.041765 3.8368416 -7.5965104 -20.30533 1.8809605 -2.2458494 5.537707 7.1787386	Cycloastragenol is a sapogenin that is the aglycone derivative of astragaloside IV, a major saponin extracted from the root of Astragalus membranaceus. It has a role as a metabolite. It is a sapogenin, a pentacyclic triterpenoid, a tetrol and a member of oxolanes. It derives from a hydride of a 5alpha-gonane.
5284527	-2.8378758 6.7526946 -5.70739 -3.659859 -1.3281534 -8.087666 -8.185816 2.5719569 -3.7280812 4.9901104 5.3844824 -8.31687 1.4724511 7.93047 0.8604804 -4.339851 3.2817156 1.0264502 -8.3421955 8.439044 -4.4660573 -2.944297 -7.3539443 -7.7834244 -4.688579 -0.10640575 0.90937644 6.102999 -3.7022774 -9.86842 -0.5807598 -1.3452015 2.294336 10.193454 5.1392736 6.6450963 1.2141292 0.37473157 0.20681356 2.637785 -4.5460253 4.2091537 4.8128295 4.0015383 -8.183802 -0.4552958 11.146849 -5.6927137 -3.8436978 -1.5955815 11.357272 -0.74067134 4.216613 3.8252444 0.58939767 -1.024129 0.43314287 -2.8127344 -3.7200792 -2.5109549 0.20753759 -6.648469 -0.14869927 9.502686 -6.7195134 4.081954 -0.23235945 2.260751 -5.0908012 3.9469373 1.000981 5.5233846 -8.560422 -4.0587115 -5.116471 -1.7474289 -10.75487 4.507425 7.2640576 9.575648 -2.1744666 -5.3379264 2.87342 7.6244764 -1.7671511 0.5083582 4.2551303 2.7505956 13.100768 -6.3697987 -9.0378 -4.260758 1.4315066 6.6197596 -6.0130525 3.6573198 2.407988 -3.6754594 -5.85925 1.68219 3.3682928 -5.775819 -8.209827 -2.5856369 3.606852 -2.2591538 -0.31946388 -2.32354 -4.7791896 9.261156 -1.5636884 -4.1666436 -11.468428 -6.118771 5.5598154 -4.567893 4.1250224 4.881095 4.8102536 7.879797 1.5408577 -4.2249975 -7.154395 -0.95290995 10.141843 -9.165691 16.265131 6.6879673 0.15192337 4.4674087 8.111859 3.2049 -13.846688 8.682282 13.636609 0.19966519 0.97521114 -3.2917428 8.895582 7.855599 -1.4107621 0.107371226 0.8361021 5.207957 14.0327 -6.986745 -5.460815 11.335584 -8.352893 0.31021386 9.068826 -4.9701447 -11.8777895 1.6957304 -0.95563006 -4.729376 5.6918397 4.0640855 5.404006 -11.885897 -7.416077 0.26854202 -14.1953125 -0.6649561 1.5836661 -10.667486 19.448841 6.923112 -3.8337896 -3.2276711 -1.4333707 -4.07663 14.239148 1.9180753 2.9803514 -3.7687044 9.060418 6.5744805 -5.2193184 3.0175278 5.982309 -1.4047486 -3.5666611 -4.3878846 4.528032 -2.7090888 -6.014566 5.388188 -1.5161412 -0.9047677 16.096264 -0.7633525 3.0909417 -5.3747044 -4.219116 -0.14109218 0.81190753 -0.0912794 2.392652 -0.90410197 0.4309047 -11.500485 0.996817 6.173324 -0.19387695 2.6866975 6.043077 -5.801263 8.415659 3.5300517 5.218732 5.3458033 7.20749 9.424972 6.1776323 7.373096 -4.685281 3.4944816 -0.6155234 -1.3177501 5.297129 -8.558028 -7.082418 -2.3380575 -14.653993 -1.5827612 6.4115834 -5.717474 -4.7538567 -1.9407853 2.8246045 8.35282 -0.4153362 -4.9317217 0.8956547 3.7216458 -0.8303349 -1.1241108 1.905168 -0.36248943 0.902503 -8.683535 -5.075002 -2.022689 -0.4733086 -4.657371 7.039452 0.81451666 -5.7758427 -0.048456445 8.208894 8.502628 2.970499 -2.0011656 -5.2704096 3.5041764 8.518779 -6.390589 1.3841528 -8.369323 -1.2315263 -6.036001 -11.540065 -0.08569907 -5.569224 -2.1711133 1.6572273 6.184089 6.6705933 4.919202 -0.016323954 -0.37295198 5.7937126 12.006833 11.973613 -5.868885 2.226791 0.5715338 -5.727913 -5.565095 -6.851932 -3.9851716 -4.2321525 6.594469 5.0849066 -1.6521854 3.6064374 1.6930577 1.9560789 -1.451444 7.9372053 -1.0598358 7.606926 -2.222062 3.7772303 -10.330746 1.5442497 5.3511434 2.5856707 4.1607943	O-formylcefamandole is a cephalosporin compound having (R)-O-formylmandelamido and N-methylthiotetrazole side groups. It is used (as the sodium salt) as a progrug for cefamandole. It has a role as an antibacterial agent and a prodrug. It is a cephalosporin and a formate ester. It derives from a cefamandole. It is a conjugate acid of an O-formylcefamandole(1-).
80349	-0.6171057 4.6720357 -0.5027667 -1.4227915 1.9108148 -8.4863 -4.185146 2.7478952 -0.74435943 2.0527804 6.2838383 -4.791799 -0.22412726 3.84251 3.1954825 -2.4074824 -1.8289869 -0.4656887 -6.8562884 4.4282484 -5.8467736 -3.4558706 -0.5948107 -4.721136 -1.6125852 -1.7363739 -0.9432735 3.8343694 -3.9954844 -1.6174036 -2.6763911 -0.91664386 1.2517827 2.538566 -0.13277465 4.1824675 -0.3983807 3.9475987 -0.28107432 0.19580701 -1.8630372 0.51910156 1.5282553 0.5648923 -1.667082 -0.7349561 5.7911005 -3.0220547 -2.7582026 2.7116582 4.9947214 0.9985374 3.6090617 3.2897658 -0.69217217 0.27116278 -2.6812458 -1.3068422 -4.241668 -0.28151456 1.0941031 0.14132242 -1.0558047 -0.770993 -1.7478119 2.5094028 1.556563 0.656037 0.65247804 1.3357408 1.4911153 -1.4864452 1.3333126 1.816904 -2.2293022 -3.838802 -4.1990128 5.2376966 6.221754 3.2241077 1.5748283 -4.9745307 -0.9179333 -0.20610611 0.12996174 -2.840588 -2.0597699 1.0936879 4.2925587 0.6058255 -0.5086494 -3.1282554 -1.6941957 2.0434332 0.21691146 0.5367328 4.636121 -3.23392 -3.3250031 1.3175406 -3.642912 0.35242468 -4.085175 -0.43428594 0.26512066 0.44256985 -0.9436925 -4.99153 3.0240912 0.86026627 -7.2093563 -1.8523463 -0.6086724 -1.2799022 2.5221567 -1.2894564 -0.32244164 0.8594449 -0.30301443 5.1131825 3.2910829 -0.31999186 -4.912584 -6.217043 5.900492 -2.9207664 4.783655 2.5939362 -0.7795216 0.83190924 0.7568026 -2.5905175 -2.8373291 2.7400987 1.241918 2.423522 2.063327 -5.587111 2.094115 1.9899148 -0.49867573 -0.057355165 -0.5366694 1.7413714 8.966205 -2.1314876 -1.2411091 4.5820937 -1.418503 0.2758274 5.769243 -3.9842007 -2.2532508 -2.4619703 0.43652666 1.6101042 2.9627411 -0.23215511 1.0401305 -1.1819817 -1.8009318 0.2948633 -4.3221703 1.2312932 2.6955097 -2.1370068 6.5384154 2.489644 -4.777807 -3.8666472 3.7654958 1.4466261 4.38976 -2.8369355 2.6885874 -0.8615624 6.9931602 2.595448 -3.1423867 0.59470046 2.0448256 2.7671366 -4.721764 -0.9583588 1.4170281 2.2616231 -3.5874114 1.5210845 0.07772776 -0.20232145 5.079304 1.958851 0.89178646 -0.34488347 -5.1939707 -2.2908933 3.6095805 -0.006111648 -1.6897656 -1.1124167 -3.301382 -7.3276625 3.9288142 3.3832126 1.6869967 1.3466812 -0.048783377 -0.43980256 3.6837695 4.87389 -3.4264846 3.07721 -1.0422258 2.283105 2.6356318 -0.11542827 -0.99902123 -0.48500305 -1.5826948 -2.2754116 -0.26259094 -3.8571556 -5.222889 -1.3593125 -2.0653646 -2.1630208 6.307488 -0.79757184 2.3057787 -1.9328039 0.48408937 7.6018634 1.9324083 0.19331199 -0.74748117 -0.13901561 -1.2030587 1.4966362 -1.2143261 -0.38486356 1.3942901 -3.3426352 -1.7002463 0.54807186 -0.16589125 -1.0057834 5.3539042 -1.3920143 -3.7783844 1.7470986 -0.9713595 5.2707872 4.3375754 -1.7883861 -5.410985 -1.7643842 2.4177105 -4.6055484 0.52321887 -4.1794276 0.78504837 -2.262857 0.15182239 2.2769864 -3.360617 -3.1436994 -1.1328822 2.5244727 0.89009446 3.9541419 1.8372003 -0.8313303 1.9269783 6.930976 8.861489 -2.0188105 3.9251459 0.60286236 3.4179056 -1.2415383 -5.965073 -4.801292 -3.7642753 4.6791234 5.1080737 -3.5077274 3.5765557 -1.3084832 4.328134 0.744996 5.4044657 0.25160444 5.22421 -2.8132348 3.0394974 -1.2151165 -0.53011656 -0.7754343 3.4001582 2.475132	4-nitrophenyl hydrogen sulfate is an aryl sulfate the mono 4-nitrophenyl ester of sulfuric acid. It has a role as a human metabolite. It is an aryl sulfate and a C-nitro compound. It derives from a 4-nitrophenol. It is a conjugate acid of a 4-nitrophenyl sulfate.
2125	1.1736008 7.85697 -5.5033684 -7.1322594 0.59485483 -4.1703 -11.714547 5.501471 -5.593959 -0.11432852 8.68699 -9.258444 -0.6055502 10.953175 1.8365759 -1.2648319 6.7001944 1.2135898 -11.057853 7.480023 -7.6652746 -0.77232707 -4.2208934 -8.949497 0.266967 -0.26906452 0.12095635 11.098859 -2.4643426 -4.884273 0.36436063 -1.4754735 6.191315 7.4217334 0.8676983 5.6520324 5.130059 1.3385674 1.8728626 -1.5396208 -5.5568204 -0.33085272 4.2418456 -5.787669 -1.4280921 -1.5708613 11.263251 -9.7657795 -2.4922478 2.5078535 8.397183 1.3298473 4.722144 4.081792 -1.6968077 3.4211311 -4.103302 -4.1575 -7.9082737 -1.1647537 2.9941177 -1.3201551 -1.6892409 4.135142 -2.777018 4.563723 -0.38738328 4.1155868 -2.9015532 4.988197 2.0534816 2.5931666 -1.5982792 -3.1348207 -3.743967 -1.474524 -1.0580643 9.574109 12.962824 11.108298 -1.0218933 -6.3312755 0.7351422 3.1517832 1.8561223 -4.993253 0.6321325 -0.78125143 14.3425665 -4.894853 -3.8959775 -8.591029 -1.537939 2.9106987 -2.2410686 6.938361 -2.8160534 0.007486105 -10.015834 4.0491266 1.2723306 -7.95448 -9.809378 -3.2158372 4.2374783 1.0610801 -0.76876485 -3.295461 -1.0151372 4.3717475 -2.4981496 -4.151094 -3.2782257 -2.9964583 8.677298 -6.4442596 3.6326277 3.0540318 2.2788002 8.080716 1.1291238 -5.024009 -6.5550094 -0.73297626 8.011815 -6.200032 9.334046 5.704918 0.80442286 3.7815936 6.8103876 0.66250217 -15.79158 9.320825 11.977359 4.8727913 -0.43132266 -4.920666 5.318482 7.3879027 0.14470682 -1.2033105 0.35602906 4.150073 9.584482 -10.223949 -6.2565513 8.856779 -7.259868 1.4350598 8.115203 -4.762001 -10.914555 1.2305067 -2.3065376 -2.3976297 6.095718 0.716593 -1.4627897 -8.355686 -1.9039253 -2.982364 -10.978015 -3.9211123 3.6516302 -9.921119 16.71191 7.3397837 -4.0879555 -4.057081 -4.4776635 -3.3242357 11.640018 -3.4076622 3.9820654 -4.028601 2.129324 -1.1557603 -6.9660344 2.002818 9.73358 0.1562064 -5.2646475 -1.1555946 5.8962965 -0.087390736 -7.2817283 6.3764563 -3.5884907 1.722739 13.117068 -1.60583 1.6672637 -3.4851797 -8.368468 -3.3353305 1.0079341 -5.2380786 -0.106918626 -0.47268963 6.098958 -11.378954 2.3504033 2.8362179 0.36140037 4.6028595 0.7072147 -2.037523 6.872249 5.430697 -1.947873 8.476321 4.66605 6.115357 8.990355 1.1154497 -2.7914512 -0.09596861 -4.785825 0.9200752 7.9503713 -13.122929 -10.132019 -6.122228 -6.9778004 -0.6429204 8.048047 -10.024503 2.715821 -3.5494826 1.1133256 9.445572 3.4831336 -2.052756 -0.74740505 2.9376633 -2.5776412 2.17474 1.097542 1.6905284 0.3694871 -10.378404 -8.424 2.3358831 -4.95033 -2.9919505 8.876635 2.9315681 -9.199551 1.1604592 5.1997843 8.25792 10.815298 -1.8024813 -9.186193 0.2862998 6.8541718 -4.909804 2.9370065 -11.463267 -2.902542 -1.3946444 -5.795258 6.8123493 -9.722663 -2.1479511 -3.2025442 0.7363266 3.6355166 6.880739 4.041069 -2.3933609 2.0040684 11.357645 15.0534725 -11.291973 0.33327135 5.2143803 -5.333721 -1.7257035 -12.728282 -8.344994 -8.146614 8.41121 3.7699916 -3.3543978 4.16521 -2.552776 3.477374 -2.5356693 3.2862575 1.0829506 7.4132347 -6.8398623 4.3404346 -6.110189 2.8862317 4.4015846 -0.86351955 4.656314	AM-251 is a carbohydrazide obtained by formal condensation of the carboxy group of 1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid with the amino group of 1-aminopiperidine. An antagonist at the CB1 cannabinoid receptor. It has a role as a CB1 receptor antagonist, an apoptosis inducer, an antidepressant and an antineoplastic agent. It is a member of pyrazoles, a dichlorobenzene, an organoiodine compound, an amidopiperidine and a carbohydrazide.
5357330	-2.4621038 3.3720155 -0.72302854 -3.712515 -0.24456899 -8.658844 -6.6255665 -0.51485515 -2.7425418 1.8256751 12.281033 -9.511547 3.546667 12.357664 7.2735476 -0.33517778 4.8491755 0.51419044 -12.843046 7.9381685 -2.193632 -4.6334524 2.6644661 -7.7691298 -1.6099404 -1.8998816 1.0618452 12.039651 -3.0183487 -2.575871 1.9061315 -2.1818304 4.001539 5.067772 2.604162 5.325616 2.3576093 2.4957378 1.9975744 -0.91354877 -0.45871624 3.7885184 -1.9416008 -7.8978977 3.307247 -5.6611953 7.3417015 -6.7722745 2.2436323 4.600413 7.4687176 -0.98320717 2.4307728 3.7707758 -1.1277447 1.7035906 -5.9582987 -2.854096 -3.4129443 -2.5721877 -3.5713406 -1.5624927 -3.5026007 4.58834 -0.1498869 -2.1895282 1.3127588 0.2936552 0.9703917 3.1400263 3.3061895 -0.710591 -2.631015 2.1386425 -3.5214436 -3.7265146 -10.082105 10.71923 8.351377 9.493751 -0.5075173 -5.478255 -1.1752713 -0.07016171 1.4715472 -2.4155788 -5.088155 -4.8290906 11.16951 -2.730188 -3.148986 -5.2737045 2.584613 1.4191271 3.2041552 1.5972795 3.2501075 -0.21475323 -4.416174 -0.45977414 1.7018203 -7.676813 -6.9128814 -3.2895763 1.7991529 4.025456 -0.18555121 -8.504648 2.876235 0.76830965 -3.409744 -3.2089384 -6.8713937 -2.4224179 6.7595177 -2.70346 2.046911 2.0267413 1.0741673 4.8925653 4.836286 -1.0286152 -2.0760093 -1.4931681 8.51703 -9.319466 6.7271137 5.1933293 -5.8413854 2.4932501 3.285153 0.3295717 -10.272514 1.761339 8.192755 4.9933705 -1.8877342 -3.6671364 4.564301 7.3277082 -3.3273532 -0.18362 -3.3252232 2.9262848 9.840989 -10.602663 -2.670689 1.1086588 -4.9441133 1.9167646 7.004447 -2.845091 -13.641955 4.0769286 -2.2026453 3.684706 4.69199 0.74325204 3.0221887 -8.229604 -6.210394 0.9359182 -0.41685614 -2.6856277 10.529398 -3.6415503 10.601602 8.641101 -4.58424 -4.0723815 1.8024387 3.9650402 5.335399 -0.44097778 2.1189392 -1.8172516 5.5354924 2.0102873 -5.6501336 0.6916408 5.940944 -1.8303698 -8.193517 -3.9006128 4.191482 -3.3313577 -8.4414425 2.5468624 -1.334254 1.7853407 3.9969058 -1.1496961 2.7644298 -1.299 -3.8179102 0.4957428 5.6984086 -4.14496 1.2614942 -0.3836141 2.2997012 -5.874302 3.0392227 3.1906424 -0.014806423 -1.3995578 -1.0716667 -1.6191015 6.365036 2.3829753 -3.072523 5.5179806 1.9963275 -1.7690722 4.7481556 0.9969808 -1.6364305 3.8835824 0.66131055 -2.536582 4.3164415 -5.577973 -7.597525 0.44817904 -6.957359 0.108476296 6.64659 -0.91251165 1.0468355 -2.9227471 4.9232874 10.80578 0.010639489 -4.100768 -2.63724 0.11327393 -3.55274 -0.8388766 -2.054183 -2.8469393 -0.262232 -3.3097641 -1.6389819 -1.6737444 1.6854333 -0.40065703 1.8039088 -0.32289946 -2.6074464 2.539032 -1.0260361 5.8147707 4.9420915 -0.26611966 -4.081131 -2.1042888 2.0861187 -5.3506207 1.2681329 -5.0610833 -1.7358793 -6.7874713 -6.028849 2.4613285 -5.929639 1.2245687 -0.44696683 2.252985 0.46045688 3.4291263 2.783821 -4.6053934 1.5936011 8.88533 6.96657 -2.8817084 4.8514986 6.6365676 3.8865151 -0.7198244 -11.192835 -4.3725414 -8.00892 7.4617414 5.654852 -3.812729 6.2407503 -0.10590829 4.977095 0.5760212 1.2805388 1.5441504 6.8741207 -2.647505 1.974449 -4.3295336 0.5766096 -0.9490508 3.0674844 6.47723	3',6'-dihydroxy-2',4,4'-trimethoxy-chalcone is a member of the class of chalcones that is trans-chalcone substituted by methoxy groups at positions 2', 4 and 4' and hydroxy groups at positions 3' and 6'. It is a member of chalcones, a dimethoxybenzene and a member of hydroquinones. It derives from a trans-chalcone.
25116641	2.384671 13.336627 6.071532 -16.984161 5.912235 -21.46209 -7.8453918 13.039743 -8.282777 8.00964 10.803992 -20.87583 -2.7368188 -1.7075195 -0.5473169 -9.607631 -2.898352 7.8304176 -29.771173 4.0766096 -16.946747 -14.320009 -4.741746 -31.548592 -8.334764 18.569359 2.4470267 18.653074 -11.542973 -14.752662 2.654944 -11.184882 0.27853397 15.189223 18.98568 13.722696 -11.909553 32.5838 -5.751402 15.306384 -12.261843 -17.921947 -0.47432065 -4.0532026 -22.250225 -1.9323564 -3.7902865 9.335416 -3.0729203 23.682245 19.055647 7.6152563 15.863264 11.011108 15.048146 -14.659375 2.4748788 0.46331343 -1.4299587 -6.251166 -3.117808 -25.295794 4.58075 27.15882 10.682245 1.6819289 -1.5531427 -1.5026733 3.0591493 -6.0480027 -1.3992132 0.24871545 -12.488772 15.179585 -5.5316887 -2.214314 -8.419849 16.920172 1.741861 6.603048 -17.137842 -8.863277 0.7743498 14.276819 5.748659 -3.3489187 14.059367 6.848495 29.355064 -12.362891 4.833573 9.148084 10.5642185 -1.5946643 3.3892646 -3.1774278 4.490331 1.8844572 5.994415 15.627315 13.844123 10.192479 -16.560192 -3.6487365 -10.748888 11.097448 2.979329 5.337222 8.885505 18.989857 -12.544907 11.137113 -15.545852 -5.077219 12.249136 -9.434382 -3.3938913 10.272536 16.339815 24.43603 26.524958 10.529737 -23.998795 -2.5247087 12.84405 -37.79826 19.864796 27.203352 -1.8628407 13.833371 24.74345 -10.700839 -13.4936075 14.817902 23.971785 -3.6511564 9.285152 1.5278443 32.524845 2.2337165 -18.579206 2.733778 4.573123 13.345243 35.5131 -34.79953 -13.555421 27.761106 -23.669348 4.9593453 16.170933 -1.9782348 -20.331608 8.645654 -12.426587 10.926846 19.987438 24.384758 37.08604 -5.7478714 -26.190865 4.0766387 -16.145973 -17.286345 19.805088 2.854395 27.749598 20.52794 -11.901745 14.184769 10.100342 21.297953 2.4985213 -1.8073318 -5.440901 -3.284298 35.05499 15.698049 -31.566572 -30.36136 1.4965341 3.371599 -16.168716 3.813286 17.208683 8.81399 -3.6345942 -1.7049513 12.096957 18.904198 11.229038 25.759827 -7.119057 -1.1193334 -3.0973651 5.714003 1.635814 16.139969 11.511526 2.4393659 -13.686134 -5.585703 10.161046 12.746601 6.673582 -17.775251 -0.08611928 0.8899795 2.3038478 4.752303 -5.557906 -0.87779677 7.8375087 -18.550213 -1.5013732 3.2212014 -18.592827 -0.86738 19.669931 -12.830827 -6.7643294 6.864897 -11.339607 11.325811 -40.097298 0.5046528 -11.642204 1.0410235 -12.829836 17.574266 -0.9046727 7.4249287 -10.410182 -7.5707817 0.08983416 -0.705089 25.51772 2.4670517 -13.219924 0.96485937 -3.24454 -10.785612 5.3516483 -6.501787 12.768663 8.042482 5.9334393 -10.09638 -10.561206 16.164572 13.878701 2.2759662 -2.9558759 7.6883197 3.789372 -2.8931274 13.408925 -23.393173 -17.15371 -8.566548 -0.12566546 -14.78671 -1.7836542 -7.375477 9.719214 -3.827728 3.671357 -11.15566 20.22673 -6.2157607 -10.032283 -7.958003 1.2792562 7.117919 13.133783 27.742647 -8.800176 -10.21954 17.023495 -5.758083 -11.325672 -7.502276 -6.845055 -2.5336266 25.201275 3.9233415 1.7530211 -1.5498399 20.560608 12.852189 19.04919 3.3098843 22.120348 -2.6100457 9.157267 -22.08652 10.833243 -2.432759 13.199301 14.221864	1-O-(alpha-D-galactopyranosyl)-N-(25-phenylpentacosanoyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 25-phenylpentacosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
5312439	2.029145 3.208792 0.829014 -5.2832127 0.52926093 -3.1442382 -2.3297524 4.078673 -4.9909654 3.6533222 4.5370784 -6.135425 2.0919259 -1.6279367 -0.8259516 -3.653309 0.82412124 4.5243483 -7.3549643 -0.18217881 -2.7776046 -2.4577942 0.4979397 -9.952885 -2.0299172 5.4995556 0.6982272 7.4400897 -4.6636443 -4.903145 0.1033811 -3.7271318 -0.33616287 5.169775 6.1705317 5.281579 -3.168213 10.314167 -1.2242854 5.929092 -1.1333246 -6.556461 -0.41073936 -1.70577 -8.022876 1.1300807 -1.5723603 2.305858 -0.9164576 4.4102063 5.1347203 3.320088 5.086044 5.290023 2.5961664 -5.4292464 0.43744418 -1.006787 1.0528634 -3.1071074 -0.64634883 -8.372139 0.38985172 10.164721 3.9998672 0.6220991 -0.16759193 -1.086175 3.3410814 -3.0613847 1.1767527 -1.2946975 -3.7581549 3.5858035 -1.3461679 0.4146965 -1.0176265 4.958613 2.014728 0.8789433 -4.6198254 -1.2365754 0.797221 6.5340376 1.3785203 -0.5188187 0.9346213 1.8228537 8.812132 -5.4101562 1.8372008 5.081512 5.536754 -1.0081412 0.21557556 -1.019338 0.67562556 -0.18851192 3.705218 4.798363 3.4760752 2.7573037 -4.402755 -0.84667945 -6.664991 4.820914 0.57771605 0.9369872 3.2671134 6.540962 -3.5790164 4.1283836 -7.3417997 -2.3601532 -0.3897735 -0.32994297 -1.6708207 4.060666 4.477051 7.8857875 9.077993 2.5711458 -2.7775304 -0.33062044 3.5635126 -11.986783 5.3795114 8.67283 -0.5906924 5.516609 8.816126 -5.816164 -3.2581346 2.5024197 5.536875 -2.4648056 3.3505201 2.0450842 11.078787 0.82553536 -4.9453254 1.2080626 0.68148434 4.04701 7.947844 -12.493221 -4.52836 7.9559646 -6.927591 0.8653836 1.0405555 -1.0656767 -6.815639 2.561475 -3.3142738 2.467627 3.9647288 7.835758 11.813795 -1.1336412 -9.099741 2.7531188 -3.6659904 -5.419572 6.0057554 0.34740445 4.1558785 7.896469 -3.8429976 5.5299473 2.9838016 6.3511405 -0.49586555 1.6790268 -1.7745368 0.1621455 10.52406 3.6678066 -8.753775 -8.506064 1.2609657 0.8765481 -3.8757107 1.2031902 6.366466 3.8255403 -2.68579 -0.09663771 3.778617 6.8021135 2.0267415 9.926428 -1.6233454 -1.1310256 -0.009197284 2.1577022 2.4370377 5.1524477 4.7050104 1.3332819 -4.801074 0.12635025 2.4275317 2.5254748 0.7205236 -5.873357 0.95368105 -0.5769069 1.0206343 0.21597868 -3.4167402 0.9227996 4.499697 -8.123441 2.496882 -2.554945 -4.7176204 -3.0118287 6.942562 -3.1084006 -3.0590367 6.153728 -4.9068947 4.5065804 -14.09517 2.466554 -4.356105 0.5564083 -4.946769 5.2086244 0.97746205 1.1825496 -3.7012112 -3.6746144 0.6537059 0.66612065 8.649037 -0.49295056 -4.1368456 -0.82769024 -1.6044658 -2.0855227 1.9611897 -1.1956416 1.5838671 2.2651048 1.583622 -1.4632623 -3.8976629 6.72647 5.822639 -1.0096195 -1.6645905 1.9082174 1.6820962 -2.960682 6.33497 -5.127526 -5.8371053 -4.2724886 1.7505839 -4.9153104 -1.8458716 -3.0727954 3.214731 0.7305027 1.9901361 -5.3366246 6.0799603 -2.5988965 -4.4322743 -2.798204 1.6120613 2.5872838 -0.562376 8.919696 -3.1013656 -1.9886256 5.056444 -4.0680366 -5.412148 1.0785 -1.7208337 -1.8916532 6.313921 3.6479924 1.2319932 -1.6246804 5.677097 5.2859297 6.5368247 1.3339885 4.4894443 -0.41715863 2.6838539 -4.5809493 4.391795 0.07852391 3.240379 3.8967893	Cis-8-heptadecenoic acid is a heptadecenoic acid in which the double bond is located at the 8-9 position and has Z configuration. It is a heptadecenoic acid and a straight-chain fatty acid.
644042	4.900505 4.814186 -2.0206234 -1.9381706 -4.8929486 -9.839075 -6.9120116 -1.7156973 4.1145406 9.780734 8.747669 -5.344513 -2.7515233 10.899685 5.1050806 0.037152927 9.956148 -3.569799 -10.746527 8.055358 -7.619809 -10.557551 -10.062428 -0.6734996 -9.032458 0.25999942 -0.36011186 15.18959 -3.111854 -5.7224913 -0.24259703 2.4552329 -1.6543531 6.5498266 9.951724 1.0065433 -2.7848146 6.8135443 -6.202083 -0.7583711 -6.00048 4.98967 14.0600605 0.7264298 -0.2437138 -2.9319441 4.3764734 -3.9440532 -4.4697 7.153687 6.2051044 -5.2109704 7.3366356 -0.7631304 2.599473 9.995635 -2.3501005 8.21118 -2.9085622 -0.61478925 8.659887 -6.6893167 -4.229942 11.848017 -7.1127944 -2.0451276 2.2753367 3.3624794 3.2044504 -1.7978905 -3.6523983 1.5224416 -4.514211 -0.93404895 4.84767 -6.656327 -3.803341 10.967396 5.450866 6.7237725 -2.3355248 -3.4551642 -0.49470383 8.6171465 2.544586 -8.451373 2.4719517 -3.08245 12.887733 -4.5502496 4.433376 -1.7603009 -5.5760136 4.4843307 -2.367339 5.584579 1.2790791 -0.6625842 -4.863887 -0.9591886 -1.5947963 -9.405561 -10.000536 1.2820222 5.8959923 3.9807146 -8.962376 -10.779357 -5.094265 7.700305 -11.8008 3.0846515 5.980761 -0.8607927 8.013889 -5.09628 -0.0980074 0.2440362 3.6156461 9.715354 3.6026063 4.035519 -4.766387 -5.1849713 9.705714 -11.168962 11.210806 3.3401513 -4.535611 9.862978 3.2237422 1.5843623 -9.739246 4.5580344 8.779064 3.5150297 7.8492703 2.5328643 9.483816 8.136025 -7.6645484 0.15437621 0.373581 3.5862255 3.2685678 -7.047796 -7.164238 6.006832 -4.0276885 0.69772214 -2.3544478 -3.9942265 -3.3039415 -0.17415094 5.3964276 0.2021494 6.2195272 4.0205584 7.17855 -2.7782996 -7.2068973 1.9764467 -8.970729 -2.2008464 -11.737067 -2.4324603 10.16828 1.0487874 -7.6983814 -2.8943737 3.2392814 5.0454063 2.1741452 1.44191 -2.7444131 -1.039895 2.5736175 11.239574 -1.9479649 2.7725182 -4.701303 9.293888 -9.533261 -0.08480669 6.407345 1.2488407 -2.8737683 1.2924154 2.3415668 2.0456061 8.4317045 7.8699603 7.4810066 -4.249022 3.112945 0.31436688 10.22681 -0.1563727 1.144315 3.0887306 1.8644457 -3.015904 8.804814 9.620695 6.6447616 7.698901 3.481994 0.86611676 2.1625524 8.86096 -1.0754842 -2.6334581 -7.2649393 -6.8421674 3.7274308 3.0806966 1.3362381 -5.4948573 -1.9788287 1.9190282 3.7133133 -4.373489 -5.5558233 0.98341024 2.0219462 -9.281964 -2.750005 3.63279 2.0509374 7.1340075 -0.76730144 1.0915732 5.635172 -1.4473075 1.9056077 4.206141 4.16408 1.027571 -4.151237 -9.385441 -4.471373 -1.4598657 -4.123259 2.6872604 -6.598867 -1.7549655 1.3142425 4.618296 -2.5923834 -6.308997 1.583412 2.5559525 -1.6116507 2.218772 -1.2581276 6.9610333 4.9343023 -4.644531 3.0840917 2.0315914 -6.4802403 1.3264391 -3.513079 -0.11706971 -6.4336543 -7.245983 0.9453056 -1.833077 4.262425 -1.4758053 -1.2605935 -1.902769 -5.1394825 11.021975 9.316397 -2.6920712 -2.9542632 -2.5594542 -0.72175956 -7.217827 -11.774811 -3.9500456 -0.52986366 3.2617812 3.0136423 -10.470027 -9.24791 -0.76594806 11.934798 5.3329334 5.5418844 -3.9945846 14.823556 -0.2147879 -4.359557 -11.106343 0.5105029 -3.592415 5.2241907 5.3652177	17-hydroxypregnenolone 3-sulfate is a steroid sulfate that is 17-hydroxypregnenolone in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It has a role as a human blood serum metabolite. It is a steroid sulfate, a 17alpha-hydroxy steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a 17alpha-hydroxypregnenolone. It is a conjugate acid of a 17-hydroxypregnenolone 3-sulfate(1-).
439686	-0.8990761 6.336242 -0.39091733 -0.5540415 -0.2685378 -8.61188 -3.0739834 2.5347714 4.8514705 2.357344 1.6854746 -6.1503806 -2.3399987 8.852841 2.00473 -1.8492376 3.3680143 -1.3190777 -13.576306 5.917646 -4.4650536 -5.5269346 -7.4310164 -2.9391785 -5.3650117 0.6470509 -1.6034875 3.7072399 -0.24605584 -4.7984266 1.1827327 0.49111074 3.3782108 4.2014313 8.615672 0.9482938 -0.19795941 3.242471 1.8010023 -1.7883483 -3.9138167 1.218307 -0.090841055 -0.59614426 -3.157884 -0.52371645 2.4781861 1.2870378 -0.7276193 5.242292 5.3777323 -2.2594414 4.4985785 2.924403 4.3316255 -0.06667555 -1.8214504 -0.5923594 -3.3464572 -1.6417224 1.1304101 -2.9943814 0.44348907 2.9331985 -4.035065 -0.13804035 1.025861 3.9270012 -1.755198 -0.8440033 0.27686122 2.7378144 -3.782104 -0.3692187 -0.5311552 -1.3886403 -5.7618237 6.3498425 2.1103199 3.630785 -1.8361157 -4.071324 1.5637479 4.105423 0.6521511 -0.2396312 6.1439676 0.3229681 5.322391 -5.164163 -2.0075607 -2.8733537 0.65040046 -0.4048836 -1.7682985 0.5347616 2.4672112 0.83609325 -1.7195483 -0.9493864 0.86873764 -2.1104133 -7.6392655 -0.6176373 6.7541223 0.2196362 2.2665114 0.9198311 -0.48288262 4.934329 -3.221809 0.14249434 -0.062238026 -3.2469661 8.238584 -4.0898542 -0.88267887 0.22253175 7.211996 5.797155 5.250159 -0.855617 -9.706506 -1.1477401 5.9891706 -8.644108 10.682101 3.8182697 -2.515885 6.1708055 2.3966298 1.136703 -7.5294833 6.311806 14.344811 2.6306746 4.2951984 -1.114807 7.609886 9.247588 -1.4417653 -0.53387594 2.9504569 5.0039563 10.042543 -2.7937188 -5.1957836 8.471747 -7.3789487 1.0359528 6.488818 0.19249365 -11.11494 0.95559996 -1.3033128 0.2841563 9.186696 4.6775384 6.203867 -5.537234 -4.7225895 0.14834026 -8.1944275 -1.2341027 2.0026963 -4.954942 14.763741 3.6747108 -3.0568128 -2.1552198 0.5831241 0.17391269 6.3982882 -3.6750896 1.1528094 -1.1976177 3.276644 2.7331705 1.3285737 3.8741927 -1.8537052 -0.15722875 -3.3053572 -2.3880217 3.736566 -4.0754833 -0.7103641 -1.143048 -0.07792483 -2.9572532 7.5087905 1.0123355 0.5163312 -0.009431228 -1.6892602 3.3967783 0.7678937 -2.3648014 0.023083836 0.25507596 2.8605533 -4.345242 3.0335608 6.2506237 1.8981172 2.7224073 0.6308301 -4.295246 3.106364 4.151027 2.953276 3.6030328 -0.31762016 2.4472141 1.5799991 5.5089903 0.9332548 2.6500492 -0.35718036 -2.0923977 0.5036492 -9.623888 -1.978557 0.9418087 -4.577139 -5.2423935 -1.2383049 -3.5895917 3.2586122 -2.5006814 -0.6801832 2.9185927 3.0264847 0.22415091 -1.2066314 0.2266591 4.603913 0.9694592 -1.343848 -3.02265 -0.8654214 -6.732617 -5.755351 -0.014348969 2.6464176 -0.6492466 3.100293 -1.9973183 -2.424698 -2.5593526 5.0917315 3.8958828 0.99928683 1.0512848 1.2909536 4.622157 1.64581 -8.820937 -3.1470068 -1.7845329 -4.1381397 -2.9662156 -2.626855 3.035324 -3.0015316 -2.3329356 2.5745332 1.94745 2.7346394 1.3307691 1.2659359 1.7581829 1.545328 2.6891081 9.047428 2.5662901 2.9586082 -1.6519539 0.4558811 0.22908035 -1.2800759 -4.439963 -1.5180105 1.5116919 4.6730695 -6.1643176 -3.7429876 -2.6291358 5.6234703 0.08338572 1.4111223 -1.2300555 9.050127 -1.8496113 2.0645428 -6.4197974 0.44766238 -0.36659244 1.3766282 2.5828	Dehydrocoformycin is a coformycin derivative in which the hydroxy group on the diazepine ring of coformycin is replaced by an oxo group. It is a conjugate acid of a dehydrocoformycin(1+).
5280525	0.81692487 2.4804053 0.46975112 -2.4686012 -2.842755 -6.134955 -1.1167428 1.9547852 -2.1157997 2.663806 3.4868689 -3.5365753 2.4959257 -2.228443 0.1000769 -1.7544252 2.678463 0.23556527 -5.5279837 3.1490142 -1.2208607 -5.289129 -0.71340835 -6.501633 -2.5413744 1.4035062 3.7697356 5.763652 -2.702239 -4.740558 -2.4761555 -2.0113919 0.6792179 3.679882 3.2636793 4.3440094 0.72698927 4.0197105 1.7884153 5.6002903 -1.7401973 1.5485983 -0.011435434 -0.8192581 -3.3646967 1.7645781 -0.33803698 -0.21990603 -2.5116918 1.475118 4.269426 1.586727 -0.0853806 2.670114 2.2201197 0.7507856 -0.80805135 1.0359288 1.2042842 -1.1226283 0.6315385 -1.8241144 0.560717 2.4878705 -3.7093 2.176037 2.28753 1.9598453 2.8576221 -0.7317932 4.1186786 3.3400168 -4.565909 -0.3032626 -1.9449648 -2.2499642 -5.8394094 1.1688267 2.1054223 3.8890748 -3.3099363 -4.0267224 -1.110593 3.4103122 2.6742196 -2.7497287 -4.4553113 1.1692342 1.5582572 -0.53299826 -0.09088518 0.4673378 1.9778141 3.9869478 -1.2042263 -0.2101103 1.3028562 -3.532275 -3.513136 -0.8048094 2.3005245 -1.3146688 -3.375408 -2.8307931 -1.514419 -0.28262222 -2.530091 -1.1758834 0.6765511 2.8890696 0.053369153 -1.2905788 -5.3323526 -1.9918336 1.7923433 -0.67408085 0.09121162 4.982827 1.0652733 3.9948244 1.9631736 -1.281594 0.40497768 -2.7050118 1.0156363 -3.39263 5.249445 4.857253 -2.5408633 1.9881102 2.1732612 -0.96256757 -5.484855 3.1514065 3.9582093 0.55637574 0.07214701 -0.6771474 8.099059 2.5199804 0.53638124 0.07955305 -1.0535643 3.4661424 4.630019 -7.990644 -2.9388654 2.913812 -0.027247861 0.5346455 -0.42255944 -0.74886286 -2.9573658 -0.029504672 1.5852056 0.9390999 3.8158283 2.1218297 5.0831575 -2.2337282 -6.516352 2.1365156 1.07957 -2.682387 1.0367217 -3.0368154 5.5270267 4.790284 -3.8489945 0.23088738 -0.5625121 4.136299 2.1880512 1.521701 -0.48866966 0.37729222 5.6633697 3.9678295 -2.2178102 -3.2443764 3.5763 -3.2929358 -6.1228504 0.58823633 2.0742142 0.86380917 -4.9804387 0.3616622 -0.3527191 0.8776977 4.308614 3.6370742 3.4853835 -1.0067825 -0.59807533 2.3150346 5.848668 0.68017435 1.5553927 -0.60339546 -4.4216847 -0.26198345 0.7674474 2.8138452 -1.6139175 -2.317485 3.222921 -0.6180085 3.0882125 1.0795356 0.4839419 1.339975 2.6519017 -2.1488016 5.0312276 -0.6186302 -3.192634 -3.7648072 3.3687348 0.008529961 -0.041251738 5.427557 -5.0739975 3.3492527 -4.530449 2.783427 -1.8698685 3.842907 -1.5038564 1.8614085 1.5850925 2.9115117 -3.1315238 -1.8979049 -0.34830838 -0.8161776 1.9180124 -2.39524 -4.619778 -2.1044161 -0.114751026 0.63261074 -1.4722545 -0.18631066 0.61914253 -2.704172 -1.2677729 0.3125428 -2.8316157 0.25553218 4.532886 1.884611 -2.0202453 1.1745874 -1.1854248 -1.2491347 4.0440545 -1.6645535 0.28949046 -2.706911 0.40340742 -5.191185 -1.0572969 -2.0885508 -1.8221166 1.7023902 4.1929207 -0.03799712 1.176686 -3.2675414 -1.7450426 0.78965044 2.827948 4.1347237 0.30480722 1.4181914 -2.3242307 -0.9283834 -1.781954 -0.55341464 -4.2917686 3.2974153 1.506345 -1.0830581 -0.4172786 0.02865702 1.8279506 -0.12507126 1.3289628 0.7950378 4.445918 -1.4962846 0.45630217 -1.3807632 -0.6861409 -2.2850232 1.4868134 -0.63284385 4.02416 3.2984202	3-fumarylpyruvic acid is a 4,6-dioxohept-2-enedioic acid that is pyruvic acid substituted at position 3 by a fumaryl group. It is a 4,6-dioxohept-2-enedioic acid and a beta-diketone. It derives from a pyruvic acid. It is a conjugate acid of a 3-fumarylpyruvate(2-).
118796896	-4.2215986 3.3857496 -1.3706112 -1.5408154 -0.49711898 -5.906473 -6.8710904 2.1981657 -1.9117317 3.3881497 6.9593844 -8.008794 1.5160655 11.661707 7.9280024 -0.54215276 2.3515465 0.009599984 -12.327439 5.9605246 -5.8348894 -0.7944464 -0.30174854 -6.3255153 -2.6372375 0.2601136 -4.1405973 8.763676 -0.20643038 -3.6206746 1.2244192 -0.7209777 4.8843493 4.1062865 1.5785235 2.6396117 1.6575347 2.8667848 3.3338752 -3.461516 -2.0660744 1.6917633 -2.0232015 -6.482759 1.1209242 -5.4556723 8.552706 -5.5828657 1.5485086 4.174402 6.521538 -3.3936749 4.2135663 4.9432282 0.28703874 -0.3669088 -3.8787007 -4.7856784 -5.035785 -2.1079702 -4.4435754 0.48922145 -2.2955067 2.6498048 -0.40767026 -1.3918 -0.43457642 -1.2994705 -0.47727495 4.6157284 0.068894535 1.2555356 -1.5311393 0.9301063 -2.8040445 -0.09524533 -5.6595817 8.269112 7.5762763 6.850418 1.0122225 -3.7851567 1.5758338 0.96668595 -0.7127736 -1.0813093 -0.21639755 -4.8946705 9.259722 -3.281813 -2.2575128 -8.09791 1.3406887 -1.8992636 3.3066602 2.6204054 1.6978178 -1.1563675 -2.8640285 -0.4278865 -1.4159629 -5.2484164 -5.2266374 -2.8074794 3.348369 1.1303027 1.817273 -6.0795393 2.2272635 3.686881 -3.6072342 -2.3619153 -5.3615627 -2.3489826 7.47702 -2.1312053 3.4679978 0.90628713 4.214325 4.6175733 3.9807622 -1.9245842 -6.66436 -0.2950341 8.401538 -7.6509943 7.273967 4.7683125 -2.4483604 2.490408 4.5319095 -0.7586571 -9.780558 1.5027769 9.03126 4.9025874 -1.1904838 -5.430062 3.4233134 6.605331 -3.9979553 -0.27284536 -1.3382536 4.8549466 8.539595 -6.972315 -2.5576007 2.1134317 -7.2449846 2.6364615 8.152592 -3.9687006 -14.326787 2.1938977 -2.3201993 1.959901 5.538321 0.46066844 1.012605 -7.4907146 -0.87509245 -0.860831 -4.7293196 -1.3832545 6.823892 -5.5021467 8.3097105 5.0610414 -1.9203486 -1.7518554 0.6416144 -2.3141637 6.8084464 -3.2702162 6.4368596 -3.6359546 1.6745274 -0.65277916 -3.92553 0.60219663 5.786127 -0.10285012 -2.2495227 -3.8977547 5.881982 -2.0808852 -7.626092 3.9323623 -1.3941668 0.6072586 6.782751 -2.6881711 -0.75315124 -2.055513 -4.720758 -1.6533644 1.0152864 -3.9179945 0.1417665 -2.1857643 5.3062587 -6.330587 5.4308085 2.8731875 0.17661636 1.2737347 -2.390864 -2.4388666 5.5718336 4.4905257 -3.4527974 8.610342 2.9643135 3.332208 6.6639957 2.949594 -1.1292356 6.8685536 0.16643143 -0.7682533 6.3249207 -12.883549 -5.312345 -1.5873208 -7.788645 -0.999356 7.840942 -4.425612 2.239372 -5.3476796 1.9887433 10.605867 2.0839078 -3.1889186 -0.74109757 0.92150414 -2.103808 1.4474835 2.516788 0.15551026 2.1215115 -7.241763 -3.049817 0.6199819 -0.11857493 -1.1177746 4.07714 -0.5970534 -4.588513 0.5662414 1.1786218 4.6935945 10.01122 -0.052553177 -4.189453 0.72015595 0.9964828 -7.148698 1.4879498 -6.541378 -3.134092 -2.3313603 -5.964971 4.828397 -7.371183 -0.41404504 -4.6952243 0.5403065 0.692638 4.652297 1.8308098 -3.1422453 2.0053687 9.149036 12.653016 -7.051812 5.0831885 5.3580184 1.1459901 -2.4556336 -6.769201 -8.127289 -7.3913045 5.8046374 5.555672 -5.179583 4.178582 -1.6942542 3.5167813 -2.5123405 1.588469 2.160053 6.833533 -5.858629 3.3767765 -2.8869565 0.4249131 1.0020454 1.024266 3.4692595	PD-153035(1+) is an organic cation obtained by protonation of the secondary amino function of PD-153035. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a PD-153035.
71768143	7.0376787 20.7026 4.7094135 -2.9651892 6.9735837 -27.221865 -5.046919 14.341118 12.188934 9.609018 11.794546 -12.864946 -7.954188 15.004169 7.837644 -8.892221 3.1334527 -3.0658202 -29.253353 12.948942 -16.412903 -15.751453 -21.355022 -7.2521424 -14.245467 3.9560823 -3.8297267 10.912572 -1.5427572 -15.069081 -0.6194595 -1.2413576 4.7473564 7.511579 20.056028 1.7441354 3.0809646 14.032346 2.7059045 -2.9440892 -16.05443 5.7423573 -3.2474523 -5.6913795 -10.104185 2.947991 8.048198 -1.4553834 -3.8134506 4.8039427 20.97547 -6.783318 12.700675 8.251095 17.234108 -5.6413336 -5.2683306 -4.683066 -13.841805 -6.5468297 7.215003 -8.23097 3.071607 5.849671 -5.6396255 3.2020056 3.174888 0.9071131 2.3367906 -1.7173227 1.2219374 4.844353 -16.86959 2.9104655 -3.2822866 0.056965023 -21.280031 9.952792 2.8369808 6.5150466 -2.8944695 -12.393942 -1.7225008 1.6906507 -2.9807398 0.24800637 15.089528 6.991603 10.148874 -6.000416 -4.818342 -4.4175096 3.510179 -1.1776376 -8.269349 -0.6422061 14.777993 -1.9702483 0.58743703 -3.2135875 8.558369 2.532083 -15.242929 -0.48825306 2.8173957 -2.3322303 6.1818714 -5.9198885 6.8786774 14.044567 -11.212206 -0.5970254 -4.611392 -3.5631745 22.867321 -1.5346123 0.80906314 -2.1660922 17.277912 10.075622 20.131727 -5.233581 -26.482054 0.061564833 13.054687 -23.301533 27.46111 13.435679 -2.4929414 14.658552 6.3804474 5.1360908 -17.899954 17.838099 28.503544 7.659337 11.708862 -6.1702843 19.598064 16.908758 0.54430735 -2.2441154 5.1185913 10.11962 27.357004 -12.281132 -3.1561394 24.62426 -18.016459 2.9042945 18.40264 2.2328882 -25.400265 -3.782383 -1.8757541 6.4766192 19.89447 14.343791 19.037792 -8.6775 -10.54887 2.1311855 -18.985477 -4.660674 8.629644 -14.631821 33.571663 7.4859204 -14.858999 -1.3275725 10.492244 6.051052 15.381485 -7.6738105 1.1439342 -3.7001212 15.485014 5.3788342 8.985251 1.0522158 -3.8554552 2.8443332 -8.082573 -9.260173 7.5577216 -5.8341026 -2.3727486 -4.576038 0.3528909 -5.8223195 18.161888 7.060292 1.032321 2.5462942 -10.010628 2.6230266 1.6237593 -5.4381638 -5.332098 -2.0469956 -5.6046386 -11.681218 9.856813 18.616596 9.078888 6.073588 2.4656034 -5.274549 12.3700285 14.85172 0.5050103 2.322599 -4.210482 6.8816376 -3.752104 9.542605 0.63675517 7.6622705 10.8639145 -5.173028 -1.9681903 -17.278753 -8.284529 4.704247 -9.266573 -14.468185 -3.9450278 -5.9191456 6.1578083 -5.5128946 -0.69784915 12.248385 1.4505097 -0.54587084 -1.9353101 -1.2570721 13.919076 -5.6763453 -5.9688625 -5.397503 3.3237152 -8.622075 -7.3087654 -4.2434306 12.229897 -1.5383453 4.226199 -3.9337244 -1.16812 -4.2840643 7.339799 9.446574 5.994725 0.9402535 3.1469855 13.118348 -1.8219479 -20.391512 -6.400512 -5.0582285 -5.6168027 -5.1031637 0.33442512 0.46375173 3.5494685 -6.1582627 -0.03085871 6.23142 3.974676 -0.84596246 2.2312746 8.587485 13.544442 -1.1897225 23.365833 7.6878524 6.6990776 -11.30963 0.18827234 7.9311523 7.67966 -12.160335 -7.996532 0.36570004 9.513762 -14.480241 0.98009056 -11.146639 4.587836 -4.5138693 10.898754 -0.018156707 14.6557455 -6.808171 6.996811 -12.815481 -8.24253 4.563022 5.9764442 8.410509	Nicotinate-adenine dinucleotide phosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of nicotinic acid-adenine dinucleotide phosphate. It is a conjugate base of a nicotinic acid-adenine dinucleotide phosphate.
44602456	0.56823176 2.508889 -1.9873928 -2.7414966 -0.124752164 -4.95972 -0.12836866 1.1574833 -2.7554169 2.8901858 2.9402432 -4.968391 0.6205396 -1.7419658 -0.74069947 -3.4016175 2.130954 -0.79890066 -6.329343 3.228723 -3.6881607 -6.8115015 -0.8767851 -4.016843 -2.252112 3.3855984 1.383409 1.3417244 -3.0957923 -5.906124 -0.5934198 -0.54054964 0.9180343 7.3235354 3.7475586 3.7773056 -2.8965387 3.8951495 -1.869512 5.7009597 -3.5292149 0.6376127 1.7148086 -1.654306 -5.6781645 0.988521 0.37029043 1.3578892 -1.389114 2.50616 2.5893807 1.2176611 2.124548 2.9686913 1.4804165 2.5865037 2.1625113 0.9580208 -0.6253926 -2.8510065 1.4920532 -3.7273495 3.8156235 6.2995024 -4.27207 0.61052966 2.8098638 3.6885986 -1.9640805 -0.54955167 -1.222624 4.237907 -7.5238414 -2.665333 -0.81765115 -3.9795794 -2.8570993 0.68026453 2.0623972 5.3005667 -2.9679615 -3.5311747 -2.1929336 6.628212 3.2597287 -1.6329324 0.40430728 2.013234 4.8322797 -0.58037853 -1.7637999 0.46037862 -2.1561584 4.7468815 -0.83587587 3.228245 1.1097783 1.0200132 -2.16272 0.49692363 3.6887279 -3.2157657 -2.1346843 -0.6711702 2.2776551 0.004060313 -2.1199489 -2.0147438 -2.1087527 5.3726387 -3.4429662 -0.9700549 -4.5136776 -1.7923155 2.813895 -2.7355728 3.5705445 2.3168726 0.61010706 5.539132 3.2385173 -0.8910992 -3.8204455 -0.86310023 4.5022607 -7.295658 7.518744 2.7134738 0.37316343 4.607232 5.5064125 -0.8902697 -5.052151 5.301785 6.989085 -0.51614845 -0.41328892 0.32827222 8.9489355 2.6979368 -3.0783436 -0.96744466 0.66641796 3.2359033 7.667101 -7.3298364 -4.5662847 6.2676673 -4.6823907 0.9840975 1.1351445 -1.0820475 -3.095717 2.2243502 -0.69979817 -0.8275893 6.799024 3.6598935 5.851341 -5.486157 -5.0189114 -0.20669875 -4.902159 -1.9561827 0.6577593 -2.6172552 9.903998 5.3433633 -4.4077024 -2.098072 -1.0060327 5.403645 2.5223453 1.8273151 -1.423149 -3.0448825 7.3635683 7.2376494 -6.2026772 -5.8025084 1.9908832 -0.9893532 -4.5983005 -0.28469944 4.95989 0.5206855 -3.2888653 1.123786 2.9983063 1.5518967 7.770362 4.8391814 1.6722591 -2.3148098 -0.21499434 0.022645026 4.712821 2.0973783 0.706977 -1.3036764 -2.1240685 -2.6226842 3.375571 5.3823094 -1.718135 -1.1750762 3.410666 1.6746614 2.2329528 2.657621 2.054381 1.2039292 1.3506169 -1.8026441 4.7034216 2.9687352 -4.265191 -0.47902495 1.7366571 -0.1939607 1.4556266 0.15978487 -3.6902635 0.68658364 -7.6567273 -1.6921394 -2.5881567 2.1049645 -3.154934 3.070737 0.15483181 3.4846706 -3.990173 -3.1707392 1.0808505 2.0063763 3.0422444 -0.8831596 -1.0822393 -2.1043015 1.7999419 0.4411679 -0.27255934 1.2367462 -0.75912905 -2.681684 1.510417 -0.11713072 -2.8861854 0.84951377 5.528029 2.371409 -3.859189 1.4741542 -1.5233899 2.9801376 5.326699 -3.1830707 1.192576 -2.1147685 -1.4957557 -3.8187664 -4.5260987 -0.85498154 0.5805061 -1.9046147 4.0533514 2.5401976 6.546011 -1.8192701 -0.92513615 -0.41962433 1.8657132 4.55033 3.535837 -1.3661613 -0.8709235 0.94319654 -1.5318602 -2.1350825 -4.2093406 -1.4257665 -0.25945705 1.8596618 4.555676 -1.751843 -0.7478264 3.4108453 4.60482 0.25618252 9.390991 -4.160887 5.704958 -0.51341885 -2.5685012 -8.969085 1.0988213 1.1412867 4.650337 3.0071523	6-aminopenicilloyl-butylamine is an amide formed between 6-aminopenicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from a 6-aminopenicillanic acid.
14505	-0.102944806 1.7776123 -0.7055504 -1.8891613 -0.90521824 -2.8968768 -3.0850985 1.3927385 -1.2677337 1.8519144 2.0466099 -1.5954235 -0.102467924 0.74122566 1.2768329 -2.116749 1.4801359 -0.8364407 -3.8895342 1.12672 -0.98322964 -2.2361348 -1.6577325 -1.7159133 -0.36618936 -1.0650389 0.22098877 2.619676 -0.90199333 -2.6656666 -0.60266817 -0.54311055 0.692139 1.0519066 0.74214625 1.7452214 0.8282706 1.5614994 0.32651588 0.51750857 -0.43920416 2.1157062 0.9229184 -1.78806 -0.014272615 -1.3672789 1.9723246 -1.4408932 -0.9905927 1.7129166 3.4174683 -0.33401117 1.7119087 1.5047989 0.2734773 0.1287981 -1.3513525 -2.332096 -1.7794387 0.14518324 0.803848 -0.7433297 0.010548894 1.3407155 -1.5074042 1.9947115 1.0301943 0.270203 0.5652462 1.4202754 0.1272797 0.97727025 -1.4545135 0.5681702 -1.2342691 -1.0411434 -2.1683528 1.9215168 1.3358793 2.2982676 -0.46184826 -1.5002773 0.48777977 0.3795852 0.46870705 -0.89285177 0.4598359 -0.551985 2.2978392 -0.17742503 -1.2059404 -1.5013492 0.08226501 1.3682609 -0.16934744 0.15851378 0.50659275 0.30855596 -1.2257453 -0.9600529 -1.153993 -2.1890638 -1.6931769 -1.5919319 0.96560585 0.6554496 -0.024424858 -2.4945889 0.97439516 -0.690835 -0.39855516 -0.93144953 -2.5522103 -0.64770985 2.2539744 -1.7353703 0.66971236 0.88007295 0.5338079 2.388097 0.3468642 -0.5358932 -0.3958579 -0.69369006 2.025579 -2.9926515 2.060287 1.6912415 0.275729 1.1627676 1.9738462 0.986707 -2.4899 2.688956 2.617744 0.8615196 -0.8250013 -1.212084 1.4837857 2.7412884 -0.7873967 -0.8898046 -0.87973887 2.0819643 3.5846193 -3.406566 0.2706436 0.7703953 -2.4138362 -0.37645674 2.0291169 -1.1793035 -3.8815079 0.6923988 0.6018156 -0.8622579 1.3453083 0.20175326 1.1328162 -2.8014393 -1.9715225 0.060536273 -0.49368405 -1.9033731 1.9390718 -0.8097206 3.6970232 2.3041046 -2.801837 -1.0913123 0.014765173 0.3654241 2.3091302 0.6197828 0.014119543 -1.5721354 2.383324 2.0728087 -1.9684923 -0.63509816 2.106902 -0.1478262 -3.175148 -0.20874572 0.13403733 0.48363706 -2.6377265 1.4646008 -0.69115305 -0.04283175 2.1760213 -1.082451 0.6098567 0.06426814 -1.1876009 -1.2667288 2.7287533 0.230994 -0.52941227 -0.025959592 -1.3126943 -2.702101 -0.1289532 2.8399677 -0.52062213 -0.2153312 1.0201852 0.121932544 2.060561 1.8174211 -0.52742773 1.5538036 0.44129717 -0.65811646 1.8696774 0.69077444 -0.94728994 0.62609696 -0.33517537 -0.6538117 0.49059248 -1.6055875 -2.462288 -0.9917628 -2.0837884 0.8859043 2.922444 0.012234859 0.012562543 -0.6404849 0.94366163 2.6650343 0.48806173 -0.7913935 -0.71434104 0.16654386 -1.7532216 0.03969796 0.051242203 -1.3754398 0.5628821 -0.619327 -1.6847867 0.33437228 -0.6615155 -1.4272629 1.2290691 0.70688176 -2.0253823 0.49542075 1.1329547 1.3955874 0.8952132 -1.1164947 -1.400329 0.34510294 0.80159205 -1.0630804 0.15194404 -2.1068666 -0.54403925 -1.58695 -1.0773213 1.6606205 -2.4935098 0.29654887 -2.1125824 0.88175476 0.06572957 1.5992025 0.30877882 -1.216229 1.2851906 2.5848162 3.1296833 -1.481235 0.6379849 1.8445485 -0.16109832 0.58769286 -3.8505142 -0.76940536 -0.9960527 2.1545937 1.02653 -1.538545 1.4271761 0.005857125 2.4138746 0.20504583 1.5785503 1.1355863 2.5794384 -0.55263114 0.49579337 -2.6887643 0.5832196 -0.0040686578 -0.10876539 2.4568577	2-acetylfuran is a furan carrying an acetyl substituent at the 2-position. Used in the production of the antibiotic cefuroxime (CHEBI:3515). It is a member of furans, a methyl ketone and an aromatic ketone.
796	-0.6213642 1.4202731 -1.0283443 -1.2075148 -0.7820294 -3.9502468 -1.3388528 1.7394189 -2.2396421 2.5799901 0.8017198 -3.2138221 0.038852975 -1.7179536 0.37089384 -1.3981464 1.2445627 -0.21851343 -4.3864036 1.8916638 -0.95665205 -2.6328 -1.1061803 -4.01847 -0.24064955 1.244596 1.6828369 2.019603 -1.2982163 -3.8835938 -1.5150987 -1.0575347 0.7811006 2.9513385 1.0552349 2.5489562 -0.4685495 3.3498352 1.0605444 3.4391031 -2.4931107 1.097049 -0.5103548 0.026134491 -2.9792376 1.1406816 0.13610387 -0.08520145 -1.7246523 1.9678385 2.2144399 0.913473 0.8889186 2.0058806 1.3822 0.5072911 -0.34218043 -0.5620646 0.38529363 -1.298583 1.2580451 -1.6686776 1.1076044 1.0744538 -2.9716983 1.0437382 1.4972707 1.0079874 0.7658232 0.5931014 2.6766326 2.949417 -3.0007727 -0.1656108 -1.2362534 -1.940378 -2.7297127 -0.4736584 1.0189005 2.3884113 -1.3409078 -3.057243 -1.7956371 2.4060912 2.0165355 -1.8065624 -1.8834201 1.958731 0.5071365 0.074502915 -0.06510303 0.31596535 0.96569204 2.456518 -0.1582177 0.17434448 0.28629363 -3.0668533 -1.6318544 -0.5039139 0.8275701 -0.58394706 -2.5284178 -1.8411633 -0.3513413 -0.6019283 -1.6981916 0.007191442 -0.27146986 2.553812 -0.3317726 -0.50064343 -2.8766856 -0.69536096 0.7010192 -0.74599874 2.1729758 2.7866228 -1.0523859 2.9757516 0.88652104 -1.3256278 -0.5608806 -1.1448151 -0.23220967 -1.6823127 3.5909631 3.0553617 -0.99891675 1.6561408 2.7256038 -0.29008195 -3.0415328 2.6363275 2.8289456 0.16246088 -0.67555916 0.15628347 5.8616977 1.4516766 -1.2586373 -0.5886597 -0.015132293 2.659445 3.6091046 -4.369376 -2.2407463 1.9512475 -1.2585213 1.3575234 0.7935554 -0.44490975 -1.7711891 0.037669793 0.2616535 0.59050655 4.099721 1.55069 3.3010283 -1.34117 -4.3683453 0.033763047 -0.12592691 -1.562979 0.88520145 -2.7794917 4.3994713 2.559071 -2.3609765 0.714018 -0.31795442 0.96993315 2.3344562 0.57194364 0.35109216 0.40926668 4.104891 2.7183733 -2.0495124 -2.5808907 3.2640576 -2.1247447 -3.386434 0.52131855 2.3878891 1.0743449 -3.0614934 -0.17511438 0.1978702 0.9863739 4.0433254 2.272302 1.3763576 -0.36723632 -1.9275459 0.8670306 3.3718314 1.4876477 1.2940586 -0.81125146 -2.937583 -0.7969885 0.04680478 2.4636343 -1.2910552 -1.1226535 2.2139843 0.00831455 1.4620552 1.6143509 0.096511245 1.8664464 1.4065145 -1.3615894 4.5705132 0.049229123 -2.9517198 -1.6753432 2.1065848 0.068535015 -0.24270663 2.1518307 -2.8766406 2.3461478 -3.6645808 1.174372 -1.2608807 2.7383528 -1.3284047 0.86682487 0.5479899 1.3216999 -3.1768045 -0.67687255 -0.1011536 0.6323816 1.5390248 -0.17578362 -2.755684 -1.1034652 1.2430998 0.37720197 -1.7586747 0.66477585 0.029276315 -2.6622455 0.4407714 0.047612354 -2.1192398 0.111211106 4.432187 0.8750924 -1.047252 1.3311417 -0.6129266 -0.1268545 2.3673284 -1.8210902 0.14332354 -1.9287691 0.38385692 -3.9814286 -0.31124386 -0.8550235 -1.0535301 0.7879555 1.991387 0.104785696 0.99815667 -1.686707 -1.9161422 1.0021458 2.5029767 2.829406 1.3208563 0.46484452 -1.9994258 -0.9085946 -2.084419 -0.44466454 -1.6503767 0.76882046 1.9464586 -1.7571468 0.5685626 -1.2958888 1.0074822 0.0507477 1.5165461 -0.10375464 3.9395068 -2.1011693 1.2531493 -1.5930247 -0.6653066 -2.790787 1.0404617 0.081781685 4.272123 2.363524	Iminoaspartic acid is a succinic acid derivative having an imino group at the 2-position. It has a role as an Escherichia coli metabolite. It is a ketimine, a C4-dicarboxylic acid and an aspartic acid derivative. It derives from a succinic acid. It is a conjugate acid of an iminoaspartate and an iminoaspartate(1-).
14057	0.29570448 -1.6430804 0.009471774 -0.39698902 -2.8050888 -0.65793324 0.81300735 1.3281451 -0.1474297 2.3286235 0.93170786 -0.54003656 0.73100126 1.1807723 0.26437217 -1.0374916 4.6178303 -0.43604225 -3.0602999 0.5382808 -1.6962924 -1.6456336 0.5361343 -3.230533 -2.0294266 -1.2508929 1.4174639 4.010619 -2.1395311 -1.3935822 -0.39319733 0.4343838 1.1926644 4.198011 1.302045 2.779815 1.7255058 1.2918813 -0.7248529 2.4204905 -0.55604386 0.716481 0.038177565 -1.8546419 -1.5752839 0.13943164 2.2985952 -0.58082306 -0.11230108 2.2030232 1.4955385 0.4609903 2.0550892 1.0273383 1.2153953 2.971631 0.5871577 -0.7937543 0.235935 -1.4992652 2.1351967 -2.970366 1.8745122 3.1874256 -0.77086276 -0.9425978 1.8331392 0.7731463 0.980648 0.4143499 -0.19785953 1.8747896 -2.8826377 1.8023996 0.68403333 -0.11708997 -2.0122347 0.23503031 1.5361044 0.5138161 -0.7999065 0.3919012 0.49880758 2.209684 1.084307 -1.5750304 0.5590287 1.1634333 1.9345096 -0.732328 -0.8772265 -0.10151264 1.4136665 1.991737 0.05711196 1.7770742 1.1208661 1.5772904 1.0944265 0.5771078 0.39709044 0.22957903 0.89410144 -0.250299 -1.0939215 0.025377735 -2.6036887 1.4742366 1.1117013 2.950393 -2.0730312 -1.6465889 -3.470093 -2.6121507 -1.8022243 0.1276703 0.2393176 1.0292219 0.1204468 1.7608325 -0.2360982 0.38736543 0.42268485 -1.0854131 -1.1530614 -2.1358118 2.154579 1.7820414 -0.4248233 3.332814 1.627488 -1.1829153 -2.2317297 0.49428588 0.5080992 0.08777572 -0.21634321 2.459727 4.211484 1.0429027 -3.4993196 -1.358257 0.23320656 1.9634904 3.2804615 -5.1572614 -2.031586 1.9393407 -2.1444147 0.9904729 -0.25929838 -2.4247656 -3.808353 2.3231816 -0.2306824 0.4539073 0.0088231675 1.788217 3.182845 -0.83313537 -1.6250625 1.1190909 -1.633804 -2.0588043 -1.6804862 0.2361831 3.5342045 3.3169985 -1.8695816 -0.36270145 2.027919 2.8172035 0.44406474 0.8307463 0.3526963 -1.5186777 3.8872795 3.7068892 -1.7838801 -0.10710398 2.769153 -2.095339 -1.3130211 1.2518171 1.0672252 -0.31422812 -1.7778382 0.91014504 0.11783076 0.8957082 1.8850482 1.1428179 0.9485743 -1.194982 2.0358205 1.91823 0.80169654 -1.2215229 1.0214218 0.49535382 -1.7150419 -0.29909387 0.8179636 1.3837713 -2.8591545 0.1710683 0.1022073 -0.33066785 1.3290272 0.44946626 2.03063 1.1974281 -0.29923934 -0.06019093 1.8127499 0.8538977 -1.87652 0.38084444 2.1253312 1.0911343 0.3692829 0.05339694 -1.2614924 1.3264531 -3.1862028 -1.0446613 -0.41277897 1.9222353 0.24465972 0.11764978 1.5064362 1.5998248 -0.9207294 -0.38869482 0.16682164 0.57129836 1.1426975 0.036774896 -0.62370604 -1.5906274 0.49377972 1.7426838 0.65756476 -0.623186 0.6377232 0.13495278 0.608562 -0.1635837 -2.0807974 -0.36384425 1.7438375 2.7132332 0.68512845 0.8336386 -1.4964625 -0.6072099 0.7383758 -1.307532 0.089900404 0.5255351 -0.073574424 0.5350399 -1.2035428 -1.649354 -0.7341299 -0.063988835 1.6400126 -0.5936223 1.6846627 -0.4303809 -0.04165122 -0.63387585 1.4530172 1.860911 1.6337267 -1.3688892 -2.4507618 0.7593195 -1.156968 -0.7310708 -3.704966 0.5123153 -2.2763708 -0.49101353 1.3562949 -1.1228472 -1.0904992 -0.7522404 2.8123565 1.5436685 3.9831994 -0.33715975 3.754916 -2.189469 -1.354809 -3.9106116 -0.040722895 2.8623471 1.9119296 0.8333837	3,3-dimethylbutyric acid is a dimethylbutyric acid in which both methyl substituents are at C3; used as an intermediate in the synthesis of medicines and agricultural chemicals.
46906066	-4.5056176 19.773153 2.7831466 -41.97236 -4.981349 -40.643456 -3.808125 17.180197 -19.907394 3.8678398 19.21239 -30.566494 3.309237 -13.712672 -3.7363775 -23.717962 -0.4724442 -4.791858 -31.605598 20.050037 -34.341656 -25.40729 -11.428769 -34.698025 -13.414734 8.3375635 24.532734 19.4726 -17.078781 -32.170242 -0.09406857 -19.748865 1.5523653 30.868996 10.777588 26.246778 -0.5436168 21.794022 0.97828317 42.386417 -14.0263195 0.049126484 -7.1547213 -7.4524417 -41.67742 -4.060065 6.4458957 9.553515 -14.075399 30.821287 30.95487 14.600431 5.1108828 25.78435 22.000195 -4.222296 20.521774 5.35068 -4.3566813 -9.306084 1.194351 -18.596794 27.853392 17.575933 -24.277233 20.294504 23.383167 10.5424385 2.0548384 5.6772623 2.918629 26.011354 -34.77666 1.3064408 -18.436823 -3.3730886 -23.59397 -2.8280535 8.915007 30.436398 -33.88732 -22.976381 -14.076545 25.189846 22.457985 -18.360712 0.2707832 18.983 28.559193 1.2822776 -5.086535 -0.59447783 -4.612274 24.072346 -1.9475882 8.58762 6.0058117 -2.9806182 -23.070904 9.369816 9.811452 5.704066 -22.097244 -21.748869 0.35079896 -13.5713415 -18.134424 -3.0903785 -2.9151177 29.324286 -27.40979 -22.389637 -31.061768 7.0489936 8.927284 -11.547232 11.073445 26.948307 7.173682 28.454706 15.136158 -4.3412633 -20.0033 -4.661988 24.208767 -34.329277 43.51219 45.240883 -4.7896805 12.168212 46.657425 4.4363427 -33.74323 31.133305 28.515837 -7.9532766 -14.499174 -9.6497135 54.750008 1.0804744 -7.9443183 -15.77434 5.303657 29.12861 41.535015 -51.90813 -6.1334643 18.926922 -28.664837 -0.85605186 13.565392 -9.156383 -28.811344 15.608342 -3.676953 -5.0730314 31.089743 15.211128 32.503613 -20.936443 -43.598343 0.5049758 -16.986399 -28.496479 14.50848 -29.47024 51.17211 18.676476 -26.011915 1.577888 -10.278851 23.38446 14.191181 7.693011 -1.982612 -18.382475 51.83553 43.023518 -48.783413 -52.42918 32.164253 -8.780599 -23.358904 22.475712 26.327406 14.749864 -18.391514 12.463646 14.151631 26.824446 34.432327 26.343197 8.621493 -21.74005 -13.431574 -1.1697161 20.940659 15.916536 7.7115316 -7.4851513 -21.971859 -21.307354 9.823692 27.334845 -8.978713 -12.6019125 24.69808 16.315525 23.320402 21.13165 7.6097245 6.8244843 7.024059 -6.3852015 17.776546 14.977397 -37.210102 -1.5317421 17.962385 2.0541272 4.7031054 13.554458 -27.039583 13.590605 -42.334236 6.9194713 -2.5847554 16.058434 -27.917082 18.55761 2.4079986 13.538962 -34.764904 -17.457708 13.521089 11.90443 18.058483 -1.2283887 -8.088434 5.525201 15.830317 4.9842787 -5.125659 -6.738493 12.402879 -19.434677 0.22838122 -5.244669 -25.713667 12.319656 35.349667 16.74098 -0.89379215 14.906097 -19.092041 -0.62651986 36.40681 -11.067758 11.496575 -9.981805 7.0649934 -29.539438 -10.096674 2.6853006 1.3481954 5.9573693 11.5705 17.65213 29.12284 -16.99124 -5.002395 -0.9239463 15.639684 25.277473 34.97731 -10.626576 -5.984477 7.0964594 -11.366444 -4.0936565 -28.975143 4.48161 -2.2808468 17.324142 30.983065 0.8061046 6.13737 5.8183646 19.256996 -10.367901 47.383617 -7.7584496 26.535688 -19.391022 -8.579321 -34.138405 5.497603 0.730297 23.42503 16.868584	Ac-Asp-N(6)-[(2-iodophenyl)carbonyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-iodobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
25201525	5.0237174 5.986968 2.8126483 -6.5218563 1.589458 -7.0688524 -2.2622578 7.7032375 -3.6770139 4.995179 7.6950965 -8.255523 0.74036056 -3.6556942 -2.2783527 -5.2792525 -0.26038486 5.069588 -9.843203 0.75132024 -7.088443 -6.1445217 -2.2083206 -11.60903 -4.5483785 6.7222395 0.5577308 8.97457 -7.5844946 -6.368821 -1.5242527 -5.067624 -0.40926254 5.560729 6.654737 6.642456 -3.5214014 14.291979 -3.0035863 8.07687 -4.9610972 -5.6048493 -0.33845344 -3.8059235 -9.794576 1.1202542 -0.17488773 1.4398532 -2.3151917 4.2841096 9.369293 2.2519846 6.2761903 6.1975093 6.5709558 -6.728534 1.2794365 -3.0097558 -2.301516 -2.9314332 -1.014441 -10.112254 1.1404194 11.301315 5.3548193 1.6511971 0.022836536 -1.0872254 5.307367 -1.2124459 0.24531934 0.2972817 -6.3343735 5.6513586 -1.920873 0.042511344 -4.6654887 5.598055 1.457835 2.1319995 -6.0223174 -4.6305866 -0.9730815 4.2676163 1.2543358 -0.6768856 5.1748347 5.464616 12.46213 -5.129414 1.0721899 6.245409 5.60359 -0.07808353 -1.229412 0.8223063 5.9261193 -1.7519397 6.308839 6.075046 6.3842983 4.406441 -5.87348 -2.4785464 -11.003451 2.5758574 1.1183591 -2.1815772 4.581021 10.604879 -5.6251264 3.1394336 -7.8954844 -0.40187478 3.686322 0.7650567 -0.9496793 1.6384544 5.424264 7.9755 12.35856 2.004798 -10.652087 -1.0069265 3.7483633 -14.589921 9.174771 10.983481 2.9289603 7.893722 11.52791 -5.329793 -5.5178614 6.599658 8.716639 -0.5858386 7.163104 3.2763 14.333381 1.425046 -5.1338816 1.2515086 -2.118909 5.182921 11.681229 -16.23124 -4.0275884 12.557244 -7.2603045 2.7025478 4.6107755 1.6361094 -7.340345 -0.50394547 -4.043335 4.897679 7.83248 11.63089 14.657225 -0.88880944 -11.319365 3.4470606 -7.716501 -7.582283 6.4301667 -1.7080698 7.880654 8.565776 -8.334661 6.8649597 5.934973 9.845251 0.62984574 0.63400507 -2.7796707 -2.15969 14.762172 6.329183 -7.744787 -11.7340555 1.5462699 2.2745755 -5.9793906 0.1428588 6.3914633 3.755285 -1.4213947 1.2635576 3.911518 7.857223 3.1707482 13.557766 -0.9014702 -0.7246038 -2.818303 0.1260804 3.0059943 6.2566752 1.0689634 0.52393574 -10.956756 -2.812782 4.764378 5.9045215 2.8235617 -4.748553 0.8626176 3.03209 2.1177807 4.8068075 -4.3949194 -1.8628005 4.636412 -8.451079 0.12727766 -1.3579416 -6.7425847 -1.6593481 10.734367 -1.4503962 -4.278198 5.6801424 -6.6974807 5.121893 -16.491371 0.8868747 -3.3530643 0.48340723 -6.9475713 4.813971 0.57597977 3.5990162 -5.7391486 -5.12731 0.6020744 1.0116519 12.252796 -1.9013402 -4.1888275 0.23132284 0.6601239 -1.518347 2.6198459 -2.685237 4.8098497 1.595562 2.5470707 -0.25949174 -1.6508348 5.6709623 6.1351624 -1.168243 -1.3783106 -0.66565406 0.37799168 -2.1876998 4.354706 -7.5956316 -5.237786 -4.3747206 2.5248914 -5.9310794 0.58947456 -4.8768516 6.875457 -1.0218042 -0.8297141 -6.468325 5.8534713 -4.6207 -4.3144193 -1.3609848 5.147197 0.98484635 4.2965493 10.852684 -4.0798984 -8.026716 5.643847 -1.6012357 -3.23301 -2.9889705 -5.4010444 -2.8892083 7.670412 1.727222 3.6670449 -2.6816182 5.7607365 4.0264277 10.315727 2.764967 6.2002587 -1.0262119 4.424129 -6.6189175 3.2905347 1.5822376 5.357423 7.3811097	1-palmitoylglycerone 3-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-palmitoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitoylglycerone 3-phosphate.
124079392	3.9241426 8.718636 -1.1001619 -1.7502466 -3.6823685 -6.6827955 -13.29132 -2.413649 0.5593256 6.5156074 9.282011 -8.021714 0.8336766 16.723194 4.378956 2.7717483 8.984523 2.5527575 -6.3256392 8.37008 -1.9028225 -1.6541687 -6.935118 -6.855684 -5.821857 0.57880723 -0.6773859 15.785126 -3.2249634 -3.367616 1.9041593 -3.2237222 1.1211487 6.3644357 5.649831 0.3992241 -0.21611837 4.398416 -3.0429997 -3.766568 -3.726873 2.5654414 9.020996 -1.7519802 2.5774891 -7.968232 6.1751733 -7.17854 -0.24841796 -0.948751 8.332969 -8.39221 5.8960385 0.9593434 -0.7705604 2.2963116 -3.98041 1.7069939 -3.598835 -2.574775 1.27997 -3.8787625 -8.976013 12.310317 1.502681 -5.05263 -0.78707725 0.5900255 0.38566738 0.6115732 -0.34895557 0.9207926 0.29535663 -0.30783427 1.6885179 -5.078239 -7.444352 13.970533 10.451458 7.3001356 1.3883325 -4.1640716 1.4546158 5.7575254 0.20807095 -4.3644204 1.1847589 -4.516153 17.294933 -6.913566 -0.65956026 -1.7233461 -0.06119977 0.54258657 -3.6942425 4.914613 0.44382197 -0.3144765 -4.409952 -0.6861179 1.1859742 -9.201298 -10.413955 0.088860035 3.5086634 6.0773973 -1.9464957 -10.522184 -1.4941609 7.791946 -3.5980008 0.52565473 -0.6335746 -3.0818594 9.765877 -3.5527496 -2.9522724 -0.3336775 5.520836 5.3855476 4.9680457 0.09762347 -4.9322495 -0.50380874 10.642116 -13.70248 11.356905 4.690636 -2.9730475 7.727081 1.3867733 -1.0975163 -11.66545 2.9269028 12.260714 5.810591 5.5599895 1.7016628 5.1895504 8.506788 -5.61954 1.1428007 2.2215595 1.7184105 6.9279604 -5.880797 -5.3685718 7.4129167 -4.4902663 3.4039547 3.3791242 -2.6892219 -11.537913 -0.22510874 1.9823478 0.7965505 4.407433 3.924283 5.140855 -4.3132515 -8.140694 1.3836279 -9.08998 -2.6609657 -1.53394 -4.110604 12.110062 5.2031884 -6.93892 -3.2192593 1.3949392 0.49947873 6.811658 -0.8806141 1.6381011 -0.592317 1.532253 7.922838 -2.647977 8.555929 -0.3682149 4.6119227 -7.9673033 -6.623295 4.834305 -4.767166 -5.5786448 4.2142434 -0.47634166 2.7672155 7.5283413 1.6562344 3.6380827 -2.1436129 -3.3675878 2.8169096 5.2270923 -4.422722 2.802988 4.1709266 7.3633556 -4.640986 4.8304796 6.454862 6.639505 3.0089595 1.2862008 -5.6449428 3.8853931 6.6543064 -0.21708468 2.3133256 -1.4450222 -2.4104536 2.2477758 0.9361044 0.9485518 -0.9505882 -0.5778166 -1.4751991 8.918259 -10.405922 -3.9818318 -1.6655922 -6.2745013 -9.171495 4.5738726 -5.1663985 1.7667855 -1.7589903 5.7803493 6.6363106 7.1787567 -3.655797 1.8847966 3.7337942 -0.58859473 2.0831099 -2.6592531 -4.0765524 -2.8141255 -9.725336 -7.097861 0.18551652 -3.5493295 -1.4684346 3.873136 4.4552116 -2.5668683 -2.2163546 3.246405 8.499857 4.747646 -2.5884254 -0.99465895 1.8378277 4.3399215 -7.087835 -1.0922716 -5.5022936 -3.5062103 -3.5901368 -6.1342793 0.854212 -8.548707 -3.2966166 -1.7554846 -0.29741675 2.2231607 3.0090983 0.42331576 -3.5334885 0.22044754 11.631083 10.666636 -3.4224544 2.2495883 2.497458 -3.2813613 -5.9285927 -13.627669 -4.738979 -9.778721 3.3461025 4.4094152 -6.625148 -2.5121453 -0.9476064 5.7224402 0.7203796 0.6449166 2.15067 13.951729 -0.1498533 5.381505 -8.568972 2.242352 -2.6197567 2.2447991 8.039816	Isobrucine N-oxide is a monoterpenoid indole alkaloid with formula C23H26N2O5, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, an aromatic ether and a tertiary amine oxide.
44237293	-0.6377056 2.9722571 0.1266241 -2.1475813 -0.6952783 -6.259877 -0.8011904 1.1518224 -2.3659618 1.8410649 2.481474 -5.778946 0.37684208 0.2854884 -0.04000324 -0.07264429 0.056032956 -1.1134604 -6.813564 3.4342558 -4.619601 -4.333495 -2.1650898 -6.4984436 -2.4059916 3.374417 1.268706 4.318326 -2.7434762 -4.5845804 -1.3702009 -2.3704176 0.16355072 5.5922527 3.1408994 3.7722056 -3.6340199 4.7793674 0.011563987 5.8413706 -2.1052892 -0.8576689 0.013268158 0.9540987 -4.508879 0.377811 0.63044137 1.1753753 -1.8659264 3.5105257 3.38069 1.1431739 0.8347144 3.0723367 4.2951746 -0.5355972 1.1621474 2.0204165 0.31710654 -1.9070762 -1.6460788 -5.35445 2.563192 6.686005 -2.3168094 1.1849208 1.9044046 1.2305857 -0.75759405 0.45398447 1.8471752 2.983333 -3.2825587 0.23365973 -1.8537575 -1.6951207 -3.1001213 -0.055099487 -0.18750072 2.0043929 -4.2858315 -1.2468855 -0.73772115 4.1413765 1.5063319 -3.7789996 -1.3053771 2.777124 3.8162613 0.26488122 -0.27976346 0.6960965 0.80956554 3.03488 -0.5102414 1.532509 -0.48179102 -1.4042803 -1.3096182 1.2087207 1.9059777 1.9300364 -2.0267184 -1.9021266 -1.4459478 -0.80228174 -2.8878632 2.528045 -0.851107 3.705482 -1.4238769 -2.294485 -3.7469635 -0.28016433 -0.57706547 -1.9964675 0.0978067 2.968696 3.1066256 3.5715792 1.2650391 2.6647267 -2.9717114 -1.6005454 0.9571613 -2.9848819 5.650531 5.2318697 -2.135807 0.470432 4.2469816 1.0339187 -3.8160791 3.4618623 3.3832014 -0.36479622 -0.7554806 0.937754 8.260427 -0.022098437 -2.11719 0.034765743 0.5419385 4.4720798 7.0681963 -5.9699054 -2.1513298 3.305297 -1.6932322 1.3317543 -0.43590432 -0.6608672 -4.2665257 1.4903138 0.6303928 0.6412244 3.513992 3.376554 4.727243 -1.008084 -5.942286 1.4631379 -0.9450231 -3.9389577 0.50060713 -2.3161964 5.8261657 3.7224095 -3.0848913 1.2995574 -1.0050116 3.440956 0.88713384 0.97836375 -0.97200316 -1.0741283 8.44925 5.277855 -5.106352 -6.6910086 2.5458748 -2.0597208 -4.325188 1.5068957 3.756288 2.4503295 -2.9900305 -1.338747 3.3244174 3.3083456 4.348001 4.627124 1.5641471 -2.963345 -1.0523144 1.2669169 1.422161 1.6953607 1.7163733 -2.035802 -3.5249043 -0.015254039 1.23932 2.7636285 -0.93695855 -1.9892012 1.945538 0.43758664 3.0830355 1.2989806 0.5143199 -0.1023689 0.60386574 -0.66581446 3.4573424 1.47501 -5.1085477 -0.8604015 4.421217 -1.2005471 -1.7784792 2.6840544 -2.5148125 3.1239533 -8.318797 0.2277522 -2.7347052 2.671746 -3.3289306 3.385505 1.6967238 3.0565288 -3.8575072 -1.4186944 1.0422068 -0.11802231 2.5830088 -0.43537396 -1.7671688 -0.72153324 -0.047509506 0.79499686 1.4251299 -0.41366634 1.6398188 -2.4191804 0.84045947 -2.2339911 -3.2965782 0.56386817 4.4039145 1.0803652 -1.9078673 2.6864262 -0.96996003 -0.71415573 3.7879164 -3.6301441 -0.9982638 0.89350444 1.7222104 -3.5412247 -2.1774337 -2.7573426 0.42355016 1.3084114 4.462339 -1.298891 4.7934413 -2.997391 -0.3189282 -1.2293128 1.8159091 4.032532 4.8225617 2.127857 -1.3422091 -2.8252614 -0.6916734 -3.0115318 -2.8687646 -1.0422617 -0.097949326 1.1578382 4.783383 0.06039766 0.4555713 0.40527678 3.0186756 1.6177717 6.657058 -1.0322055 3.6285634 -3.7225344 -1.3642055 -4.617632 -0.56900626 -0.21925184 4.460267 1.4560732	3-(3-methylthio)propylmalic acid is a 3-(omega-methylthio)alkylmalic acid in which the 3-alkyl group is specified as 3-(methylthio)propyl. It is a conjugate acid of a 3-(3-methylthio)propylmalate(2-).
86289708	2.3064222 4.261506 1.4494753 -7.7606573 0.03493803 -10.2959385 -2.4599838 5.2788887 -1.8642054 4.6177893 5.641124 -9.328785 -1.3646917 1.4299594 0.003961712 -1.89173 1.3774736 2.581749 -17.382698 3.776585 -7.558173 -9.204145 -2.859018 -14.57487 -6.4475527 8.097155 1.4380442 13.987039 -4.6424317 -6.3090854 2.2107518 -4.7218084 -0.2645197 8.560156 14.588209 6.1855183 -6.08816 15.339609 -3.5453005 5.968591 -5.4380727 -7.036378 -0.7959528 -2.0878072 -9.449162 -0.867953 -2.1363645 3.255037 -0.23636708 11.374325 8.675004 1.1093961 7.780052 3.9559183 8.079468 -6.2306604 -0.011545673 3.5817614 0.25419334 -3.2986863 -1.0505996 -11.172338 0.99768615 15.302272 2.5338109 -0.16411068 1.1527656 2.2078416 4.0683804 -7.2455964 0.43024153 1.0007539 -9.1617155 6.9908543 -2.0175629 -1.758069 -7.5973616 10.483344 2.8216586 4.709983 -11.590797 -3.249969 -0.5644038 8.59378 4.0565553 -3.668444 2.9916053 1.8924696 14.323461 -7.1208777 0.99485874 4.7865014 6.254442 -0.33700603 -1.2067401 -1.9242499 1.7687166 -0.585364 4.0276365 5.164763 8.095606 2.5473886 -8.1082115 -1.8512505 -3.8013668 7.2551064 -1.194555 0.63184285 2.90451 10.027416 -7.079755 5.2441273 -6.815168 -2.546119 6.3050375 -5.07175 -3.048562 6.9143333 8.92884 11.554692 13.306104 4.1185107 -7.565588 -1.5687386 5.2093887 -20.936687 12.31938 12.80531 -6.2292852 6.7858963 9.948283 -6.66996 -10.009191 8.432501 12.492983 -1.5886769 6.1083665 2.3554747 16.751331 4.6523895 -8.255266 1.302482 0.41728866 5.719512 15.106173 -16.628193 -8.726063 15.570263 -11.713919 1.0143607 4.383764 0.6469435 -9.724538 4.23256 -4.1715503 4.683366 10.108098 12.147893 18.49481 -3.6791923 -15.134862 2.743384 -6.941271 -7.2151566 6.2337503 0.52122426 13.009678 13.770444 -7.2333765 5.349347 5.0722866 12.211423 -0.16381167 1.2728192 -3.4733846 -1.5705739 16.259462 7.9440136 -12.855969 -11.711102 -0.38083103 0.77366316 -8.428065 1.4540261 7.6621237 3.7977471 -2.7574575 -2.5479844 5.1584044 8.58405 5.460392 13.968104 -1.1593847 -0.97349983 0.7134342 4.4555063 2.860738 6.0879035 6.9536138 3.4435766 -5.432199 1.0615715 5.5521383 7.261043 3.5102468 -7.654916 0.92079604 -1.7578154 0.49143553 1.154387 -2.408845 -1.5616169 1.1866804 -10.187643 -0.44042394 1.0044507 -5.1003714 -2.6982071 7.9801583 -5.0707626 -3.716145 5.5120087 -6.090913 6.9318056 -17.686705 0.50721467 -9.252058 1.737498 -4.520417 8.790656 1.5077351 2.9685175 -4.3061705 -2.9963071 -0.56075716 -0.41542363 13.509581 -0.18272164 -8.472406 -2.4647906 -4.0562754 -3.1476095 1.6897236 -1.7190623 5.233597 4.9912906 1.4007037 -3.65523 -5.4409432 4.586037 7.9758053 0.023984462 -3.2687624 4.366798 2.9437475 -0.6833596 7.3553658 -11.097089 -7.439876 -1.7164834 -2.2982879 -5.9928975 -1.3649879 -3.5878391 4.70598 -0.10622307 5.01802 -6.0044174 9.304367 -3.1700199 -5.306936 -4.400745 1.3040798 1.8687447 4.6443353 13.859746 -3.7065215 -5.69681 6.5178876 -3.4485645 -6.600318 -1.2245269 -1.3662751 -1.2314045 8.071418 0.67968845 -1.9188217 -2.7308402 9.507055 6.71994 7.0338407 -1.295831 10.489906 -2.3412898 2.123044 -12.303244 4.3643656 -1.6529704 5.363043 6.3566623	Ascr#37 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,20R)-20-hydroxyhenicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,20R)-20-hydroxyhenicos-2-enoic acid. It is a conjugate acid of an ascr#37(1-).
632	1.5871103 3.0603688 -2.30717 -1.1053574 -2.3141997 -3.0452924 -1.7639301 0.57191014 -0.6531916 1.4725792 0.4355019 -1.8821676 -0.37980503 1.0852126 -0.043910712 -0.22191101 2.720346 0.40881824 -1.9914433 3.7313497 -2.3265114 -2.2520442 -2.398886 -2.8387885 -1.6749625 0.47329506 -0.085168645 2.563384 -1.029045 -1.7295034 0.26649034 0.88176394 1.5628585 4.3634915 3.6952453 1.6999512 -0.3150613 1.0333178 1.4036499 2.1138732 -3.2508905 2.3652377 2.3074522 -0.20274036 -1.0374779 0.20447814 1.2783098 -0.4144385 -2.544453 1.3795933 2.4099762 -0.3108342 0.35322216 2.004318 1.281143 2.2296245 0.12783694 1.112175 -0.72195065 -0.5913094 1.3361622 -2.6543732 -0.33170366 2.7608578 -2.971424 1.3538129 0.77994406 2.0791378 0.10334289 0.45925257 0.7933967 2.7876313 -2.40702 -2.7217493 0.008516043 -3.0825095 -2.2650084 2.9183273 2.6518524 2.872518 -1.7593815 -3.1251998 -0.23128845 3.5471816 2.7843683 -2.5710583 -1.0003539 0.2033821 3.8735518 -2.0579858 -0.4128854 -1.3931729 -1.7443703 2.4162548 -1.3818612 1.7123489 -0.3908851 -1.7973596 -2.1587596 -1.0062915 1.6525342 -4.5815578 -3.5414312 -1.4525892 2.5350323 -0.34570146 -3.1671968 -1.1694307 -2.3209217 2.4753385 -0.49298888 -0.030809797 -0.3743109 -0.8818661 2.5382597 -2.8944519 0.9839689 1.5316955 2.1989062 3.4045396 0.37527785 -0.03698097 -2.3842568 -1.4566168 2.747707 -2.5281348 5.6838164 2.2929392 -1.6490389 1.8066719 1.5925899 2.1476073 -5.4492645 2.5303736 5.8445573 1.3312901 1.8000828 0.6685682 5.6114483 3.1748297 -1.0028838 -0.89163625 -0.4623872 2.8062322 2.1501462 -3.090738 -3.3663766 4.0137906 -1.4249973 1.8741275 -0.11689771 -0.6704701 -2.8747563 0.23877196 0.6607538 -1.1536025 4.7559843 1.1022702 2.5483878 -2.6335416 -3.9855793 -0.366107 -2.8829262 -0.47834778 -1.4564942 -4.039234 6.217282 2.0238745 -1.5525632 -0.80414224 -0.9039299 -0.3643392 2.8671718 0.04689209 -0.58694977 -0.20184907 1.2615469 3.508314 -1.1009707 0.91356736 1.579957 -1.3222556 -3.9466746 0.44578522 2.1368732 -0.46696097 -1.200748 0.1539897 -0.17641251 0.43418527 4.8463726 1.841338 3.0166159 -1.2551085 -1.9118918 0.5174511 2.9827173 -0.20316166 0.67868435 -0.31098974 -0.2388134 -0.6099134 1.0652301 4.156179 -0.95625883 1.6376606 2.4944773 -0.08072588 0.9799287 3.7435017 0.9337413 1.4727422 0.6628678 0.17867237 4.989246 0.92677087 -1.7839605 -3.1565857 0.9458018 0.47105026 1.66819 -1.5881745 -2.9531803 1.0512202 -2.4295626 -1.7436105 -0.32917204 0.7496977 -1.182884 0.082390845 -0.8926585 0.9818624 0.34196085 -0.8719356 0.9716786 1.987241 1.020548 0.6877743 -0.5257309 -1.4073623 -0.9258972 -2.3778348 -3.3788939 1.6191186 -2.0581753 -3.097876 2.0198898 1.4714285 -1.9719958 -1.7267991 3.773932 1.1042291 -0.22939561 0.8931936 -0.41293314 2.1263294 3.7263567 -3.3049893 1.1759347 -2.1958027 -2.9143143 -1.2996601 -2.1703365 0.70512146 -3.8665855 -1.637927 1.2988397 -0.17039739 2.6039479 0.79172224 -0.7586346 1.7715161 1.6241332 4.103448 3.024386 -1.6060011 -1.1636636 -1.5366933 -3.1688392 -1.9231398 -2.8231897 -1.1997167 1.7240889 0.3395558 0.63406605 -4.020518 -1.355854 -0.59659314 2.0451488 -0.027214067 3.3754723 -3.0203292 3.106693 -0.52098787 -0.90356314 -5.1625266 1.2771282 -1.5671455 1.5751193 2.7532618	2,3,4,5-tetrahydrodipicolinic acid is an amino dicarboxylic acid consisting of 2,3,4,5-tetrahydrodipyridine having two carboxy groups at the 2- and 6-positions. It has a role as an Escherichia coli metabolite. It is an amino dicarboxylic acid and a tetrahydropyridine. It derives from a dipicolinic acid. It is a conjugate acid of a 2,3,4,5-tetrahydrodipicolinate(2-).
16737471	-2.2996175 1.6027272 -1.7014922 -0.40558356 -3.2066429 -1.7651306 -5.838069 -2.9650354 -0.3942677 2.1410933 6.2401314 -5.5796027 2.3948905 11.371658 3.8689754 -1.1355083 5.386588 -0.60185874 -10.109243 5.5018744 1.4721813 -1.0831125 0.38791096 -4.3953104 -3.669993 -1.1206404 -1.9952105 9.00258 -1.0154481 -2.8083596 2.8769283 -0.82902825 2.4898903 5.466251 3.2430162 2.9881577 -1.3195412 3.0395327 2.177826 -3.1910486 1.1292495 2.6571753 -1.4006231 -6.0825696 2.393707 -6.046263 4.3742146 -5.497975 2.4726293 2.5599256 5.4119635 -3.8804245 3.3344753 4.6699696 0.9035261 1.8840783 -1.1289846 -2.035394 -2.7684824 -2.789236 -2.6798763 -2.5665278 -3.508544 7.369681 0.13929872 -2.1451778 1.202062 -0.12521502 1.0951376 2.591059 2.3592114 1.5238819 -2.7130659 0.6366562 -2.7970085 -0.84294546 -6.895999 6.844508 5.7370486 6.696973 -2.361774 -2.6769912 -1.0446513 4.093284 1.2104884 -2.099351 -2.0798647 -4.1574306 8.484309 -1.5688081 -4.051475 -2.3402164 2.3369322 0.6117359 2.365592 2.680047 3.2773602 -0.5374338 0.87495285 0.18933174 2.6378112 -6.1195035 -4.133677 -2.3940098 -1.1325814 3.6115825 0.66266155 -6.2284894 1.4060264 2.8895197 -1.8657848 -0.8652619 -5.2154946 -2.1916962 3.179188 -1.1299036 1.0030897 0.86796695 1.3719467 2.3329227 3.792902 -0.5172882 0.38929462 -0.18111688 4.475834 -7.3851995 5.8756423 1.5554845 -4.0667176 2.761226 2.1527052 -0.9659048 -7.616983 1.9323635 6.3659077 2.0438063 -0.4803365 0.69695824 4.7272644 5.3240113 -4.330632 -1.246736 -2.4793937 1.59591 5.749759 -7.4166136 -3.0394213 1.491029 -4.21526 2.2348616 1.9839808 -1.7466475 -8.964179 4.0390882 0.59124935 2.701141 2.5700634 2.5267758 2.5485768 -4.306204 -5.1217585 1.1217855 -0.93387866 -1.9147028 5.1857386 -3.0504065 4.9401674 7.526179 -2.5337794 -0.76033556 0.9958358 2.4254825 2.8634284 -1.5825676 2.731507 -2.5488658 4.633828 3.127217 -3.6421726 -1.0287756 3.0609117 0.74353695 -2.0075436 -2.804236 3.5493014 -2.1374369 -7.4075537 2.7575867 2.004637 2.0531604 2.4595935 0.106099874 0.8808059 -1.8315202 -1.2235278 -0.7100249 1.2993902 -3.5293355 3.34035 -0.6036544 2.2319064 -1.2967906 2.8011553 1.8739915 -0.46747985 -0.90002906 -1.8274732 -1.0363951 3.3131957 1.9064466 -2.8794284 4.9509125 0.50459236 -1.8449438 3.9415724 0.9760047 -0.21542192 5.2526674 3.0482666 0.69311106 3.6810348 -3.1824164 -3.204192 0.6552957 -6.0057716 0.044421688 4.590453 -1.77038 -0.36503735 -0.9484128 1.8503739 7.8424954 -0.68960726 -4.1937428 0.8903761 1.818632 -1.6417819 0.06435461 -1.4830183 -1.571627 1.4092288 -2.0639067 0.177885 -2.3302631 -1.0761396 -0.3307117 3.230012 -1.1066848 -2.2832088 0.57894915 -2.4513874 2.2568865 6.0921235 0.023309082 -0.79737896 -0.7445072 1.2307959 -3.972985 1.284957 -3.6242588 -2.295647 -3.185046 -3.8015041 0.5875086 -3.1083138 0.7544475 -0.9407085 1.2393863 -0.24561627 1.466552 -0.06478682 -3.0856295 2.2842407 6.752198 5.865662 -4.261167 2.9724674 6.191821 3.2932417 -1.9487612 -8.898507 -4.1176963 -8.258805 4.4210553 4.0905185 -2.1148214 2.4494932 -0.28227878 3.3009999 -0.7473252 2.399079 2.4102924 7.090817 -2.996085 1.7748281 -3.9660609 -1.0167916 1.0289288 1.16284 5.357866	Antrocapmphin A is a methoxybenzene that is 1,2,5-trimethoxy-3-methylbenzene substituted by a 3-methylbut-3-en-1-yn-1-yl group at position 4. It is isolated from Antrodia camphorata and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.
7888	0.54604954 -1.0458379 0.32797667 -1.4997635 -3.3666356 -1.4080294 0.59384364 2.9280498 -2.4839742 5.0602064 2.6525695 -2.8686433 1.448729 3.0554469 0.23995557 -1.5288643 4.7785153 0.552878 -5.038715 -0.19937356 -3.5241036 -2.3453634 -0.6822785 -5.149029 -4.0178833 0.53209937 2.2267895 7.9711256 -3.1047704 -1.7896161 -0.4362859 -0.7983924 -0.30825415 3.8108711 4.5904684 3.6333091 1.5169188 1.9877151 -2.200062 3.02211 0.91587645 -2.8526096 0.2916359 -2.1098623 -3.710456 0.62940854 2.1990113 0.15086588 -0.19071689 3.2099557 2.2092319 0.40832785 3.326464 0.6970056 1.4231745 1.5922933 -0.27378327 -0.6820594 0.1954588 -2.125394 0.9005486 -4.726451 2.1546388 5.797252 0.16627963 -0.15054014 2.3059084 0.5866074 2.4289873 -1.75464 -0.030120805 1.9098802 -3.9296396 2.9839437 -0.021489702 0.90380216 -2.0766006 2.7735765 1.7019635 0.9961602 -2.5540822 1.4993182 1.4005041 3.2842917 1.0634136 -1.7291346 2.4577074 0.205515 5.032037 -1.1301879 0.1590774 0.8441355 2.1971798 0.1756231 -0.3117972 2.4393938 0.47466946 1.796866 1.2157772 2.168068 1.4867682 1.7556428 -0.4439975 -0.6540374 -2.3167546 1.0827198 -2.3700347 2.9957824 2.0067034 4.1321287 -3.8887663 -1.9308985 -5.9013524 -3.0877037 -1.8024223 0.07470697 -0.7456952 1.9837646 1.3554935 4.4828086 2.334997 1.701249 -0.049079947 0.17618984 -0.74747455 -5.4759064 4.0810323 4.7030416 -1.2698052 3.5769973 4.655562 -2.559931 -3.5261328 1.1047373 1.212629 -1.1569129 0.31545323 2.4124808 5.6775517 0.07608182 -4.647141 -0.39512834 1.0333452 3.5557108 3.8063147 -7.327217 -2.1529899 3.056845 -3.9293172 0.8376116 -0.2573323 -3.046155 -5.5798864 3.761613 0.20250043 -0.30699235 0.010842249 3.363485 5.155836 -0.5238985 -2.2568374 3.292274 -1.739847 -4.0157537 -0.77429 1.33739 2.5877047 4.7362237 -1.8618846 -0.45459175 1.7134343 5.8872323 -1.4844407 0.8764974 -0.76009005 -2.8000398 5.081584 3.9483962 -4.4995937 -3.3506212 3.3911738 -1.3905814 -2.0566776 0.81319964 2.4518065 0.23111717 -1.1230253 1.0273821 0.8009047 2.2744403 1.4208364 4.1550303 0.48899382 -1.9694365 2.6604702 3.0062716 0.4446453 -0.28631186 1.4250312 1.9500691 -1.4151556 -0.44959345 2.046155 1.011723 -1.0262256 -0.37506613 -0.21304236 -1.3932211 2.0030768 -0.70223385 1.2547426 0.69146293 0.4134593 -2.0081313 -0.029261136 0.2544962 -0.7158638 0.30748504 3.20102 0.04505302 -0.22134656 0.9618046 -1.9781357 1.2487088 -5.9369507 -0.26166138 -2.7595725 1.5931588 -0.88795185 2.3634424 0.9990783 1.0916567 -0.6345103 -1.0020771 1.648969 -0.34924784 2.8227165 -1.5450319 -1.1841167 -2.8424382 -1.6446184 1.4556916 1.8979084 -2.5380878 1.4477192 2.8651345 -1.1470844 -0.75076824 -2.7943242 1.4238719 2.1146657 3.274271 2.1282232 2.884515 -1.3158692 -2.0730486 1.3870434 -2.257358 -1.1690415 1.4254999 0.3335975 0.41723543 -1.6325002 -2.8699968 0.9347194 1.2446012 3.710745 -0.83574486 3.2834249 -0.09820631 -1.2065207 -2.3898842 -0.2044189 0.9954245 2.8374965 0.98110354 -1.9199711 1.4964603 1.184636 -1.5739192 -5.8127623 0.8568771 -4.7488694 0.065799385 3.3684711 -0.25081134 -2.1726556 -1.3633229 4.3148046 4.0922537 3.7097864 1.3425679 4.3728566 -2.409795 -1.852902 -4.195277 0.34437948 3.6027489 1.9787308 0.76616645	Hydroxycitronellal is the tertiary alcohol arising from addition of water across the C=C double bond of citronellal. It has a role as an allergen and a fragrance. It derives from a citronellal.
126456459	2.3140743 13.260167 -7.745764 -5.6600623 -10.993564 0.8191956 -8.491617 6.7396975 -3.851577 4.146959 7.203682 -10.720266 12.762617 28.46596 3.390117 -7.2448597 15.750607 0.10788706 -19.14107 6.5421953 -4.969616 -5.3691196 -3.477579 -14.066233 -9.124699 -1.8575988 2.573702 14.683267 -8.2420635 -7.658731 -5.2087083 -0.20848384 4.6557016 11.548874 11.775381 11.276386 2.9158254 9.655815 -0.25566468 0.88063174 2.0650687 -6.6079903 2.0430827 -13.640858 -6.493779 -2.4343977 4.0409126 -2.9251585 1.4637331 2.1566732 10.332083 -4.176091 7.427565 14.804121 1.5824593 0.47963184 -3.2665963 -6.428137 -3.0818195 0.11431524 -0.96556664 -1.9843361 -5.609349 15.439675 -0.8595392 3.6470442 -1.2064679 7.3479605 5.964856 -7.983315 10.556211 6.761181 -13.461991 -8.418614 -3.2242599 -2.371494 -14.158084 16.594671 18.556599 16.168322 1.7904742 -8.388685 8.918158 12.651623 -0.3128848 0.5138086 -0.44349036 -1.7394783 10.6937065 -10.377716 -10.086401 4.200624 8.852992 -0.56381 -4.8843436 6.3045025 2.1939275 -0.36350447 -4.4812765 2.3298106 6.9675956 -15.9441 -15.140504 -6.774893 -0.72081393 4.0911202 6.4608784 -5.0775347 3.9598906 1.5970385 -2.573862 -1.255952 -16.395952 -10.894507 -1.0065353 -5.020343 0.82470703 -3.5423727 5.543449 14.864976 9.253584 -1.7868288 -9.035092 -6.409537 10.545689 -18.011406 12.486876 -0.9636423 -0.80225384 7.634053 10.927444 -11.926232 -18.10126 -1.9641092 20.039831 0.33514422 2.0961173 -1.302606 20.75342 15.375481 -6.268032 -3.8388572 -1.4738009 11.776507 12.741621 -12.738869 -6.1215754 8.881117 -14.513715 3.2494254 1.0583462 -3.012478 -36.12561 5.917615 0.58382595 -7.735422 6.138333 14.181698 9.743677 -15.039387 -5.7140203 10.746534 -5.2010393 -7.502173 7.2800655 -1.7541237 7.4246993 12.328849 2.2895644 2.2908568 -5.9012294 3.2597182 4.7925034 -4.750061 2.498245 -2.417572 12.787703 0.99480766 4.757113 8.337864 8.168247 -4.995459 -5.6810718 -7.675649 11.64322 -11.606244 -21.825111 6.020868 5.532634 0.54266447 20.410357 12.922495 -1.368767 -7.2439322 -3.6138504 4.355236 8.479081 -6.6223283 6.1266246 -0.35133898 -1.5173469 -7.583737 6.6743927 4.22562 -7.137828 -0.84198904 1.3008344 -13.786615 11.620265 1.0263768 2.310038 19.383104 11.095015 -2.2725503 14.6996 -3.9997115 3.988253 1.3030291 6.9305096 0.6650651 0.3359518 -6.2016444 -10.197568 5.234159 -23.21882 -0.4635695 8.101513 -10.587839 1.7788537 -8.300814 3.085063 9.036567 9.373951 -14.255968 4.15326 -3.1079662 7.476736 -1.8811457 2.9998534 -3.5486429 5.328008 -9.185905 -4.570386 -6.75256 -2.5055819 -2.704556 5.1483836 1.9827474 -2.8078866 4.070884 8.678874 7.0620728 1.264921 2.5167806 1.7591383 -0.90597093 15.768328 -9.826956 -4.3920655 -14.666281 1.6030741 -8.452416 -13.639397 -1.2678001 -18.06305 8.86791 7.8878107 -2.084403 2.909312 3.6709878 -6.73337 1.8195442 8.738424 12.423732 -1.2896678 -5.8188143 6.1622324 16.688408 2.7928014 -12.266451 -20.854784 -4.4777246 -11.646365 5.6703176 5.554611 -5.7969675 -3.5746422 -0.72048384 12.61853 -1.7497501 2.6238253 2.5942829 13.42833 -1.9174614 2.4919662 -3.490157 5.1123376 4.1961355 -0.11593989 6.0022516	Anaerobilin is a linear tetrapyrrole obtained by degradation of heme by an enzyme isolated from Escherichia coli O157:H7. It is a linear tetrapyrrole and a dicarboxylic acid. It is a tautomer of an anaerobilin dizwitterion.
12337017	1.5561273 6.4528604 -3.2086127 -2.2742076 0.35582888 -3.8549378 -6.8462687 2.122868 -3.4120746 1.7724473 2.6111693 -3.3990734 -0.15318662 7.0686045 2.1471407 -0.66659737 3.6977644 1.5581625 -5.9877386 4.67992 -4.3547373 -0.8781194 -1.98638 -5.7889934 -1.1527336 0.30956152 -0.99177396 6.7132435 -1.0503906 -2.2033534 -1.0057359 -0.27159724 3.5929837 3.5341542 1.1076908 2.8257089 2.968704 1.2795119 -2.0420992 -1.2909877 -3.5771797 -0.4071374 5.017146 -1.454686 -2.4868507 -1.6151464 6.9059415 -5.3015614 -0.95569617 -0.02058192 3.9774537 0.08221742 4.512237 0.81780386 -1.830744 1.0142157 -2.359064 -3.2684426 -4.4248705 -1.1839888 -0.064586855 -1.0826709 0.034279656 4.4494743 -1.2577896 1.9418074 -2.1613827 1.2962095 -2.487522 1.5594553 0.103869915 4.592769 -1.3468943 -1.2747469 -0.87352645 -1.9784288 -2.7567995 6.2588325 6.9867616 5.1988525 0.953731 -3.2802634 1.3021134 1.3449063 -1.3867975 -1.8441758 2.9181771 -1.109746 9.072029 -2.2361584 -1.2465369 -5.076528 -1.1111151 1.377363 -1.0415789 2.8524506 -2.8695784 0.47852814 -5.303964 0.85491645 0.35848427 -4.901016 -6.158639 -2.3694673 4.2551126 1.1781342 -0.2249515 -2.0197906 0.27966055 2.181613 -1.3707247 -3.283517 -2.909284 -2.8947685 5.6496196 -4.7162113 2.601933 2.0745614 0.27555707 5.3738794 1.5572121 -2.3148637 -4.3601027 0.73814493 5.3405995 -5.635454 4.470161 3.5296092 0.5947404 2.9079578 4.201409 -0.7563559 -8.500019 3.76093 7.4563904 2.0673811 -0.04681322 -2.885436 1.2204058 3.792757 -2.737993 1.4179167 1.8314743 2.4383185 6.5073676 -5.2055516 -3.2348928 4.3427315 -6.6119537 2.0033433 6.8363123 -4.2578278 -6.5061398 1.3262917 -1.2408166 -0.66035223 4.1027493 0.8029278 0.41816905 -6.0681787 -1.069302 -1.0406371 -7.0142956 -2.4538836 0.13925596 -3.955516 10.321569 3.4077487 -1.2655059 -2.7994418 -2.5531952 -1.0191522 6.9663873 -1.2093688 3.038137 -3.3391483 1.9663032 0.4209214 -5.402953 0.76163316 5.7235684 0.5256245 -3.7450478 -2.6024551 4.2046127 -0.033845022 -4.2281895 2.2522151 -2.2649872 -0.07647962 8.4423485 -0.87860656 0.2778967 -1.9645076 -4.42317 -1.3202262 1.9033806 -1.833456 -1.02957 0.13226917 4.513947 -8.29206 3.4300516 1.308485 2.3183184 1.5279562 0.2154738 -2.2841637 4.368805 2.215911 0.115175165 5.713359 2.238918 1.8503003 3.6488013 1.7204381 -1.7931538 0.633003 -2.0413218 -2.1349058 4.9849596 -7.820363 -3.4092739 -3.305306 -5.112732 -1.4647481 3.5818977 -4.3167934 1.2641094 -2.1452525 2.7858818 4.5182467 3.471791 -0.04143268 -1.1540247 0.5513554 -1.599134 1.5881022 0.48422682 0.71895325 -0.15405312 -8.1461 -3.8677652 1.2119993 -1.8824478 -0.7373487 3.3653765 1.0482653 -4.2974186 1.6932468 2.5231726 5.5369363 4.0988226 -1.0889695 -3.5899792 -0.50574005 3.9617624 -3.3417606 0.24991831 -5.3887744 -2.2255723 -0.9112177 -4.8629227 2.7425432 -5.3897333 -2.8070176 -1.5574701 1.0912867 1.4776247 4.561008 0.6757122 -1.1027122 0.3815963 6.529849 8.673153 -4.8963566 1.0886306 3.0708654 -3.7148263 -1.628535 -6.931476 -5.141999 -4.6789756 3.6581554 1.4382591 -2.2862477 2.5944269 -0.88981473 2.7957256 -0.5785308 0.89747 1.1978476 5.721903 -2.775208 2.548657 -4.1839733 1.547367 2.1374319 0.87035 2.3096516	7-hydroxyticlopidine is a thienopyridine that is ticlopidine which carries a hydroxy group at position 7. It is a metabolite of the antiplatelet drug, ticlopidine. It has a role as a drug metabolite. It is a thienopyridine, a member of monochlorobenzenes, a tertiary amino compound and an organic hydroxy compound. It derives from a ticlopidine.
72193768	8.967855 25.25577 5.7364016 -10.323811 5.817245 -27.345612 -7.5360537 15.695457 -1.418816 18.321268 24.579487 -17.3337 3.8817155 9.86812 7.5626955 -10.200899 11.697934 4.510703 -40.628685 15.551481 -18.684816 -17.487764 -17.57886 -23.12809 -20.10765 10.587332 5.907198 26.701643 -10.949442 -17.793507 0.210424 -3.1061282 0.9248109 18.56048 29.723003 13.076502 4.0553007 24.795498 0.33330452 6.289547 -9.381652 -6.552066 -7.0674734 -9.2290945 -24.196617 2.7392526 6.7740664 1.2745657 -4.2503014 12.088996 25.622978 3.7138443 17.0207 14.873598 19.099188 -10.155585 0.63046575 0.4493193 -7.071902 -16.58725 4.488743 -18.058039 10.079227 25.811401 -2.1482897 0.36972806 6.454438 1.3061352 9.375407 -4.205604 3.935538 5.2221518 -24.103895 10.713262 -1.5881836 6.166088 -20.29878 16.160225 9.495682 8.086658 -11.604906 -7.6694083 1.6044229 17.56818 3.003984 -3.0864744 10.216481 5.289608 24.094995 -17.422052 -2.449965 0.6400093 14.417644 1.1423556 -7.8451257 -2.4813707 13.615599 -2.2077627 7.9005256 6.748466 13.273979 10.281329 -15.59997 -2.2063296 -6.2300797 2.8133953 1.9218302 0.4561063 11.246199 26.62014 -21.030857 -2.5118299 -20.540857 -7.2166667 12.716152 -1.5604235 -9.830069 8.326626 18.38189 20.696722 27.768568 -0.87200487 -20.559248 0.4401964 18.271582 -36.158054 34.516815 24.677496 -8.440525 28.67705 19.956755 -5.833555 -20.911736 21.144938 32.5169 -3.5850995 10.70927 0.05531409 34.505413 20.193092 -3.4749582 -4.680473 7.1217103 19.083279 32.596153 -34.153797 -10.366942 33.322033 -30.105713 2.3973472 14.551712 -1.3662021 -30.177525 6.2758293 -9.465667 6.955636 18.32765 26.46892 34.36273 -14.880506 -21.693592 5.8486843 -22.763014 -13.190925 16.218178 -9.45855 30.681484 19.985283 -17.837124 1.976953 7.1329327 17.369734 11.250966 -3.442575 0.8393257 -4.3321123 32.43175 10.372179 -7.69868 -7.382454 1.3996149 -0.7131414 -9.569464 -2.0783565 20.85041 3.8449671 -4.4471636 -6.2148504 5.5138144 3.0606513 15.791867 19.328264 4.1847606 -6.3704596 -1.6588632 12.630273 7.820632 -1.17365 2.387792 0.74100906 -7.589962 -8.454336 13.986046 14.843966 5.0961475 -1.1911507 2.9041955 -7.7457433 13.800693 10.209863 0.45283067 7.135457 6.5132914 -4.257306 4.314138 8.534108 -4.453937 3.181272 16.868233 -4.950241 -6.741597 -0.46212375 -12.82264 11.155009 -28.188442 -5.2997603 -12.155153 -0.30859643 -1.2103261 2.4309633 3.249672 13.75103 -7.2874026 -8.905892 0.47387075 1.5025914 24.696657 -6.7175865 -9.722978 -9.926739 3.2022328 -1.2052598 0.22973527 -6.8819346 11.16127 2.7919822 -0.35027555 -8.855071 -6.973706 9.459061 20.112482 8.379777 4.6269665 2.6770835 0.78687555 3.6122413 11.958897 -23.275307 -11.891022 -7.061363 -0.23318492 -12.496787 -8.432594 -5.4865193 8.087164 -2.0866735 14.522682 -0.29846895 15.014843 -8.246862 -4.0532446 3.2380352 11.907287 -0.861688 18.735973 16.251589 -4.153748 -11.141016 6.7212076 -1.7525028 -4.0096965 -0.9774444 -11.298166 2.1132536 17.158638 -3.0925455 1.222851 -10.408433 13.98212 1.7347178 16.520296 -2.9734411 17.692 -6.1931925 6.039859 -16.98201 0.28007555 9.440046 6.511019 8.157377	(2E,8Z,11Z,14Z)-icosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,8Z,11Z,14Z)-icosatetraenoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-).
122198245	1.6260471 4.0314302 -2.3678453 -2.7933412 -2.6172998 -5.056382 -5.257873 2.6404953 -1.8380232 3.1711483 9.026709 -8.4144125 1.1510584 8.820081 2.0839822 -3.553718 7.0353355 3.2556772 -12.764414 2.8014946 -2.8693423 -5.3204603 -0.979388 -5.109037 -2.445413 -1.063236 1.8937544 10.075115 -4.10699 -5.6292562 0.36018875 -2.248154 0.27974412 5.046006 8.624676 4.820897 0.427584 2.7311685 -0.044412106 0.18893355 1.5356058 -1.8212807 -1.0012537 -5.191349 -2.6197386 0.70689636 3.0214753 -1.2927902 2.495712 2.391034 6.058601 1.9531403 3.079144 4.687966 -2.325592 -1.2116722 -3.925239 -2.2868807 -0.70355755 -3.7528942 -0.5235359 -3.4648855 -2.0374675 6.269226 0.81388396 0.8696829 2.7268343 3.1308928 1.742795 -0.95163 3.228333 -4.1282296 -4.3551903 0.35403338 -1.1134748 -3.2365499 -5.489255 10.66934 6.6868615 7.393954 -2.7975693 -1.9933586 0.15234685 7.3878975 0.7234312 -0.5792472 -1.2772555 -2.9949107 10.305134 -7.036782 0.102596164 0.10209626 3.756467 -1.7335806 -1.7844646 2.536055 0.94894016 0.8974022 0.14066482 2.3947465 1.766544 -3.9578662 -6.801243 0.65843296 0.035257638 5.1878085 1.3655074 -0.89600515 0.70112085 2.5004013 -3.9847863 0.3635646 -6.084501 -4.644666 3.9305604 -1.9045005 -3.2816045 3.1180682 6.101823 8.547415 7.1534586 -0.4127354 -0.677552 -0.4200979 6.6303587 -10.670169 8.578304 6.1167674 -3.7142994 6.2875533 6.1243258 -2.759287 -7.4999175 3.404393 10.481253 0.14452747 2.842911 -0.05010295 6.188005 8.624986 -2.7079747 -0.9694347 -0.653999 4.2483706 8.412452 -6.8284106 -5.291955 6.616053 -6.248171 -2.917146 2.7825532 -2.5903177 -12.259812 3.6100678 -2.160639 -2.0934322 2.6750262 4.6546893 6.2773905 -4.250442 -6.0615253 4.7358685 -3.6992238 -3.7669725 8.083495 -2.7971652 8.514164 8.765083 -3.8525536 -1.4989269 1.3448884 8.408816 2.9585433 0.91611826 -2.7146225 0.9745021 6.7700825 2.4627674 -4.5170093 0.6808647 2.1420364 -0.51000845 -6.7338567 -3.42885 3.4568577 -1.7333007 -4.9902015 3.513016 1.1126885 2.3407023 3.0740528 5.7564173 1.9034544 -0.2764018 0.7374834 1.9513022 4.3633957 -0.64742315 2.2144916 2.7230194 2.1410344 -3.4386778 0.8862841 2.2919278 0.44172978 -0.2466584 1.6275029 -5.71918 3.471903 -1.4014004 -1.5148861 4.013589 4.4120426 -1.9101217 3.127245 -0.55474627 2.0077055 -0.5880536 -1.1844922 -2.56036 -0.6713074 -1.1661181 -4.7050943 0.36917955 -8.532122 0.4927002 0.010168582 -4.2205896 0.08997406 -0.96459615 3.9120898 4.89872 2.6320732 -2.2992852 -1.4975058 -1.9201528 1.7040453 -2.0356507 -3.0241668 -5.488132 -3.0904846 -6.2032833 -3.2538824 -0.8778267 1.1657236 2.782806 2.5168347 0.7490646 -3.3268225 2.928965 5.238947 3.933638 1.7192817 0.6616461 -1.3738961 -2.6352315 6.007302 -4.2343116 -2.489253 -5.710755 1.5475076 -6.1870804 -6.263925 -0.42579848 -2.8891616 2.7588902 3.9198432 -0.3736419 4.8232207 2.534988 2.0992923 -6.2072043 -0.011473993 6.540843 3.199535 3.9494114 1.476781 3.7093184 2.8536336 -4.495242 -11.458 0.8282107 -5.7771025 5.043559 5.5632405 -0.033561602 0.8185592 -0.9272735 7.2997484 5.925084 2.1084647 0.9053759 7.513116 -1.4466034 2.3575723 -5.0016527 2.3356953 1.3044003 1.3448989 3.9133115	Pyranonigrin G is a member of the class of pyranopyrroles with formula C18H23NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole and a cyclic ketone.
29919282	-1.2342005 4.71471 -2.3099632 -4.436213 -2.9038682 -1.9966319 -5.72506 2.017014 1.7444191 0.67715716 4.260707 -6.148758 1.3092548 8.9969225 1.6680568 -2.8530452 2.278417 0.36031336 -8.759442 2.4475863 -4.4167323 -4.696341 -1.7844278 -3.642067 -4.8874693 -1.304954 -1.1557415 6.7232113 -2.9815264 -6.435464 1.0611776 -2.592461 0.5711081 6.4087744 4.246969 4.628898 0.9662853 2.2668788 -2.0372767 0.58909667 -1.5601002 1.823254 1.2192183 -6.645692 -3.4386084 -3.356641 4.946667 -0.6162194 -0.20517455 2.376882 7.353932 -2.5923758 3.5085192 5.303418 -0.62561285 0.27484655 1.9442008 -3.4616873 -3.2232947 -1.4274378 -0.6946478 -3.8878243 -1.6007799 5.3970523 -3.7510803 -0.6201489 2.9712214 4.511315 -0.36725026 1.7973775 -3.1097524 2.3233945 -6.0409884 -4.219721 -3.030377 0.13402282 -4.0612326 5.622477 5.124359 9.41575 1.3578106 -1.6033258 1.7222776 4.253179 -0.34327292 -0.11234054 1.2699969 0.10347018 7.184411 -3.0870738 -5.629574 -2.1600354 -0.94945914 -0.19466041 -0.42544836 5.1788096 2.653155 2.9498744 -3.9688096 -0.01816617 -1.1075819 -6.6154757 -3.5689332 -1.8784647 3.0655227 -0.73912513 2.108255 -5.175526 -3.0208056 4.935318 -1.8870015 -3.632844 -5.8787365 -2.913904 5.4561443 -0.44564492 3.3047667 -0.2422863 3.5775726 5.3471355 4.522547 -2.5819387 -7.148197 -0.42617527 6.499972 -7.316083 10.100508 3.0672243 2.8870552 2.4466825 6.420117 -0.96110266 -7.8182993 2.9671621 8.0553665 3.669678 0.20763753 -0.37949902 7.775097 7.8644233 -3.0119188 -1.0699455 -5.563679 1.5263093 4.808499 -8.128683 -3.6483123 3.0344105 -5.0862627 0.1537609 2.1658607 -0.52345246 -12.408788 1.4758437 0.9124473 -3.4114091 5.3618145 2.8928726 2.7219281 -7.167097 -1.4195582 0.68133414 -5.349384 -2.1999133 1.2439662 -5.7620606 8.918097 3.030287 -3.7508495 -1.8721502 0.18294673 0.7695453 4.9322915 -0.7383997 0.0044935793 -5.465534 2.0783806 3.9459937 -0.88745916 -0.45511562 3.1426075 -1.3739305 -1.9993576 -1.643289 4.5417423 -3.0960288 -6.2107153 8.99512 0.14799318 1.9781212 8.649846 3.0337086 -1.1820433 -4.255421 -0.82635057 -3.7498736 1.8848314 -1.4027022 0.5375168 -0.77798307 -0.47555923 -2.8312907 1.0530653 6.9438457 -3.3232033 3.6751983 4.126647 -2.3187735 5.950106 4.2842855 0.5702256 3.9759276 2.352502 2.4576976 5.0742636 1.7780129 -2.279876 4.617868 -0.21413648 1.2946615 3.4136791 -10.8827505 -6.451363 -1.3019984 -8.435022 -2.0200994 5.7693634 -2.6591895 0.07581219 -3.5313394 -0.008117169 7.9596524 -0.46959507 -4.9783645 2.575025 1.0124497 2.8921413 -0.1908975 3.3829887 -0.69273454 0.7419741 -1.7268184 -3.3900127 0.8755244 1.2260331 -3.8678303 4.4606442 3.8353887 -2.6232991 -2.4462445 4.602603 1.6198826 2.0041022 -2.1392999 -4.047861 2.0668423 2.5965807 -3.6132212 2.8799627 -4.3536835 -0.7114656 -1.985378 -6.4658995 3.7371218 -3.415338 -0.03521894 -0.92026395 1.1312819 1.5871328 1.5736994 3.3497972 -1.6909046 1.2881804 8.876939 8.899024 -4.6146374 5.2741528 3.5981503 -1.7472305 -2.9956481 -5.349962 -3.705509 -3.458597 5.48118 6.0500846 -2.3844862 -0.9917846 0.6234278 3.1748147 -1.8965266 5.780787 2.0165477 7.5481386 -3.8786337 -0.91152996 -6.6715727 0.2898919 0.823346 -0.3872074 4.978618	(R)-imazamox(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazamox. It is a conjugate base of a (R)-imazamox. It is an enantiomer of a (S)-imazamox(1-).
92383	-1.3085032 6.3342547 -4.5132356 -5.6263337 1.0173086 -7.0508432 -10.524242 4.3391275 -3.3932104 -0.061051622 7.4490156 -8.588135 0.6327618 8.093383 2.6532605 -2.2772079 4.6069765 1.491799 -12.867924 6.1010623 -5.731472 -2.3160968 0.5450877 -8.373536 0.4003186 -1.3857523 -0.8481887 9.925074 -3.1006749 -6.896642 -2.6550698 -3.5254772 5.6268587 6.581196 -1.0390778 8.549748 6.1502376 2.9721396 -0.08135894 0.6684396 -4.974271 1.9386262 1.5957899 -7.1658506 -4.462294 -2.4232235 9.706543 -7.4827228 -0.79537106 3.0649426 7.877122 0.51302695 5.8859563 4.2695913 -0.70690894 -0.28435925 -5.164673 -7.439511 -7.2532415 -0.7488567 0.1414074 -0.8276837 -0.19230165 4.272512 -2.7443588 2.820921 -0.38090032 2.3886888 -1.3799512 6.04259 2.2051842 4.6461844 -3.7164903 -0.8394001 -3.6790702 -0.7438662 -5.415141 6.093629 10.456077 11.4186125 3.1847029 -4.788397 1.04083 1.4101503 -2.8599887 -2.1756856 1.4430934 -0.031366855 10.878068 -2.087768 -4.694699 -6.5818143 2.0374875 3.209719 0.15844974 4.829363 0.18833317 0.50890636 -8.113268 0.83749163 -0.4678646 -4.851045 -7.834342 -3.663477 1.2385912 0.67601305 0.9059205 -4.7728066 0.20920059 3.7630606 -0.44386917 -5.9789214 -7.2363477 -4.156638 5.97278 -3.9328542 5.4336348 4.6839256 -0.7826958 6.526665 2.6398394 -5.7488117 -5.38498 -1.0763538 6.995583 -6.4904733 8.551799 5.4724574 1.3417139 2.4402528 8.292825 -1.2830894 -12.17121 6.8462973 9.039814 4.3520393 -2.3262057 -4.149286 4.002556 7.0187263 -1.8026139 -1.2317741 -2.540089 1.8717037 10.444527 -11.901643 -3.383285 4.768228 -7.7413063 1.7571188 9.533471 -5.012605 -12.989371 1.0896128 -0.3705033 -1.4151807 6.327943 0.7376321 0.5941191 -8.593376 -2.8938599 -1.3389052 -7.564845 -2.9210527 5.0863476 -7.561013 14.226814 6.4394927 -5.8641915 -3.156899 -1.120756 -1.8803697 10.803305 -1.0253366 4.400518 -4.773691 5.255422 -0.22747737 -5.6616187 -0.6686003 10.378131 0.5547381 -5.020815 -3.6739593 6.1467214 0.2887035 -10.180428 6.758445 -3.2733781 1.5195363 11.000062 -0.9831184 -1.2296426 -3.5496957 -6.3647356 -4.2311835 1.9598312 -2.9764886 -1.6685941 -1.1615812 1.0689144 -11.17727 1.63314 2.4741032 -0.22104071 2.6202185 0.9480396 -2.6175323 7.9050446 3.7044187 -3.2482972 9.099783 5.3234444 3.952927 7.015362 2.1112814 -3.5026343 3.094611 -2.3294673 -1.4630744 4.957647 -9.33787 -9.849564 -3.6070335 -9.972003 1.5598996 7.781432 -7.3908105 2.2391243 -4.6306877 5.1307774 11.826669 1.4238302 -3.7824411 -1.1016024 2.1194463 -0.45041892 0.36504385 0.13344638 2.1762762 0.50992167 -6.407128 -3.9840724 2.4952192 -2.8212368 -3.9213889 7.076474 3.0612204 -6.4859505 1.8724335 2.8521621 7.753812 6.5645957 -4.265593 -8.502084 -1.4434364 4.605293 -2.947143 3.1006474 -8.970002 0.131319 -3.1389477 -5.9936104 3.3779786 -6.963403 -0.972208 -3.1023712 2.1246731 0.5159843 4.5452843 3.8830578 -4.3763156 4.2266536 10.218404 12.586962 -8.361924 1.8677831 5.7982597 -3.271153 -0.70560217 -9.964922 -6.269447 -6.571779 7.022591 2.563722 -0.8626317 6.81052 -1.235447 3.0700328 -3.56444 3.944534 3.2599537 5.9021597 -6.5533147 4.4230995 -4.3974333 1.9890889 5.7301726 0.38981456 5.2608566	Pyrazoxyfen is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dichlorobenzoyl and 2-oxo-2-phenylethoxy groups, respectively. A pro-herbicide (for the corresponding 5-hydroxypyrazole), it is used as a pre- or post-emergence herbicide for the control of annual and perennial weeds in rice. It has a role as a proherbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of acetophenones, a member of pyrazoles and a dichlorobenzene.
71581148	2.282438 7.3916273 3.1169763 -14.691774 1.9829359 -10.762777 -4.5563173 9.78446 -9.522132 4.6310873 9.103007 -17.352236 -0.37376192 -4.6700134 -3.8192375 -6.4075217 -4.817803 6.2466087 -16.557024 -0.07193551 -12.806378 -8.329651 -1.4484081 -22.723269 -4.2320766 13.689503 2.4675853 13.536437 -9.646632 -10.640251 3.5144327 -9.796927 -2.767564 11.109626 12.280381 10.871502 -10.092202 22.773483 -6.431279 12.993976 -4.602548 -16.047482 -1.7122241 -3.9703069 -17.680618 -1.0886258 -4.6037855 7.4667797 -1.3320882 14.1426325 12.110873 6.3369336 9.805469 9.211713 8.939015 -11.342446 5.4027762 -0.33978036 0.34509557 -6.230703 -3.7770965 -19.839237 6.3058534 21.798313 8.6597 1.2324415 1.0613192 -1.0193188 2.4813728 -2.8448613 -1.4420733 -0.3191499 -9.123998 9.196164 -5.638233 -0.036294654 -2.7146878 9.240213 2.220361 4.105456 -13.296663 -3.4826005 0.2979306 12.306175 5.37493 -3.3727653 7.8775177 6.1420746 22.521034 -8.398525 3.1712193 8.819609 7.5586967 -1.5831916 2.8122785 1.4212481 0.8394609 1.8982409 5.9819407 13.784442 9.505312 8.385716 -8.967786 -2.517193 -12.205052 6.1065006 -0.25928468 6.3554754 4.9962296 14.700265 -9.107499 6.57808 -14.040394 -2.831571 3.4142206 -3.9780138 -3.0311866 7.9510055 9.888642 17.522972 18.090508 8.921431 -14.0951805 0.30297586 5.460307 -22.750235 12.8018875 20.221931 1.0822109 8.712646 20.638193 -9.646829 -8.011357 8.209989 11.496365 -6.1048217 5.71143 4.550062 25.19022 -3.0245278 -12.827479 1.0713336 1.6832279 10.075359 19.526001 -26.564318 -8.470981 17.617273 -13.968423 2.2062628 5.246984 -1.2538445 -13.217619 7.0759845 -7.861303 4.594012 10.157086 17.446249 24.346285 -1.6237003 -15.999725 2.7951007 -10.215165 -14.044537 11.882727 2.7227693 12.17194 13.475979 -7.2458553 12.117399 5.0818887 16.609783 -2.2399795 0.3106966 -5.9500113 -2.7227502 24.103476 12.807453 -23.94755 -26.357996 2.1914701 1.6676158 -8.702562 4.8226495 12.878047 8.006257 -2.5357192 1.9076443 10.224938 17.640217 5.51874 21.390549 -5.954092 -2.6864195 -0.5260085 2.0780587 1.2382092 12.708128 8.723667 1.7936146 -10.278093 -0.7746127 6.705927 7.231618 3.6580467 -13.586639 1.1406097 1.1236931 1.0653415 1.0121627 -3.9152007 -3.0732274 6.8114033 -13.517344 -1.3065381 0.8780938 -13.242464 -1.4972181 14.389407 -6.7617307 -5.8991013 8.78743 -7.6099215 7.981069 -30.380135 3.134363 -8.562554 2.2624938 -13.484041 15.100018 -0.51233 3.3908763 -11.455864 -7.110806 3.701557 -1.3580387 17.44588 1.9803017 -7.7461085 1.9873849 -2.2497804 -4.963856 6.672742 -4.771036 9.153069 6.711877 2.7259774 -5.5845237 -7.659319 12.200991 11.172527 -0.60271746 -1.5439165 5.998801 1.6957859 -6.513296 10.121955 -11.875969 -11.229718 -4.652733 3.3697436 -9.892768 -1.2070687 -5.7695227 9.471335 0.8784288 2.0347068 -9.5967455 14.200347 -6.775536 -7.454089 -7.940603 -0.6268883 3.503794 4.954975 18.333944 -6.6102066 -6.834739 11.235362 -6.805031 -9.892849 -0.8189669 -4.0920806 -2.3779945 17.803741 5.956681 0.27458277 0.8544105 12.61495 9.630873 15.279944 3.9849963 12.430836 -4.1316996 3.445611 -15.90656 7.236879 -0.34626305 7.9918656 9.3286495	N-henicosanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
55283	0.17070496 14.265911 -6.4971423 -8.93305 4.263486 -11.890026 -24.352636 9.8240595 -4.036919 3.0775945 13.474957 -16.521103 -1.1455945 17.140188 2.089429 -2.7421079 6.7944217 5.335789 -22.170694 9.342558 -13.102941 0.71584016 -11.998543 -14.66692 -3.1810396 -1.5392709 -4.4434357 18.76528 -5.604162 -11.415193 3.7888083 -3.9620314 6.797241 10.1881275 3.5156746 4.7378097 9.496421 5.252911 -0.3530216 -6.9945264 -10.654989 1.513811 7.510806 -6.5535207 -7.95179 -5.883851 14.146683 -11.063757 -1.7392583 2.2433574 13.319716 0.4615679 10.86767 4.202382 -4.976523 1.9297339 -8.149057 -7.6680126 -12.15353 -3.7438564 4.4850974 -5.4689603 -0.9066668 12.891172 -2.663893 1.1010771 0.8678998 0.50038713 0.10932813 7.309526 -2.4624476 1.3088534 -1.734218 0.72212565 -2.6541553 0.894743 -2.397265 15.719176 16.438427 15.882713 2.529159 -6.799156 6.459869 6.285592 -2.861972 -7.516534 7.907786 1.4011617 22.568727 -11.325194 -5.047978 -13.527472 -0.73021525 -1.4096987 -4.087133 8.656945 -5.6227493 0.6960648 -12.820985 3.311949 -3.4629986 -5.8308196 -13.431508 -2.3142986 7.9139185 4.6829357 3.2890859 -6.047693 -3.3107185 13.290473 -2.9315517 -9.315745 -6.384439 -7.37344 19.871952 -7.623825 3.5096762 6.398026 8.196002 11.615074 4.77268 -7.2554903 -15.088955 2.019842 14.961567 -14.192475 17.968414 15.295431 5.2042756 7.311166 7.6241336 -0.36632547 -21.976244 13.446042 20.558374 7.323888 0.9580207 -3.3451948 7.854935 9.527808 1.7103484 -1.1702653 6.745962 5.4690638 15.697527 -14.985872 -9.126334 15.449497 -15.005684 1.4578267 15.615857 -7.0914817 -17.805122 1.3749117 -2.887221 -1.1572546 9.581949 5.1458864 6.420601 -10.713833 -2.3358996 -6.4899774 -20.450413 -7.9097114 4.6382403 -14.294611 32.043312 9.651709 -9.740608 -6.280606 -2.0133998 -4.9017644 17.501076 -7.0081124 6.379429 -7.2638764 4.3171506 -3.4222214 -10.45357 3.4631906 10.473671 1.1358156 -8.75434 -3.198078 15.140799 1.0282598 -9.54778 7.5458226 -4.8149614 0.48730928 23.606375 -5.634932 -1.846298 -3.7912977 -6.509195 -4.2304506 0.29213345 -6.7030935 0.6016593 -0.112523034 10.47116 -14.141666 1.9553987 5.5874624 3.391757 7.8456287 4.3839183 -9.018457 12.19554 6.7414303 0.2727863 9.030955 7.2070546 8.410357 8.913702 6.2533364 0.117181405 2.1745644 -7.264595 -2.4133182 12.73351 -28.562962 -17.118101 -9.712832 -15.076596 -1.6287389 5.9476666 -12.148784 4.918072 -4.860815 0.9118021 13.6909485 6.625905 -1.9821917 -1.8696756 2.7530825 1.6962309 5.614619 -1.8739202 -0.7963344 0.78883135 -15.900842 -12.511567 2.9854093 -3.5171576 -4.2212653 10.383353 1.8023707 -14.914175 0.25466028 12.648711 13.460432 15.780108 -2.668229 -12.947387 2.6167305 5.9745235 -10.610383 -3.2638712 -14.563106 -4.4720354 -0.41508746 -9.405381 10.498266 -12.051042 -6.283109 -7.9710693 0.17285293 3.6455529 9.621582 6.029078 -5.874463 0.07462466 11.607466 29.07908 -12.057394 3.0976806 6.5275383 -10.180599 0.6625291 -14.619651 -13.60797 -10.229462 13.985332 6.10068 -4.8602114 0.947592 -7.4501534 5.8192153 -3.1699998 5.309423 1.9667625 19.315958 -12.47693 6.159365 -12.426572 1.7164589 3.4334493 -0.6783935 6.9970007	Itraconazole is an N-arylpiperazine that is cis-ketoconazole in which the imidazol-1-yl group is replaced by a 1,2,4-triazol-1-yl group and in which the actyl group attached to the piperazine moiety is replaced by a p-[(+-)1-sec-butyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl group. A potent P-glycoprotein and CYP3A4 inhibitor, it is used as an antifungal drug for the treatment of various fungal infections, including aspergillosis, blastomycosis, candidiasis, chromoblastomycosis, coccidioidomycosis, cryptococcosis, histoplasmosis, and sporotrichosis. It has a role as a P450 inhibitor, an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor and a Hedgehog signaling pathway inhibitor. It is a member of triazoles, a dioxolane, a N-arylpiperazine, a dichlorobenzene, a cyclic ketal, a conazole antifungal drug, a triazole antifungal drug and an aromatic ether.
7576	-2.5047681 4.0678263 -2.2999713 -2.5504403 3.0525436 -4.6711035 -8.212818 1.6878232 -4.586642 -0.04861874 4.401797 -4.535612 1.5502229 5.0738378 1.6429652 0.08381213 0.5544845 1.6996939 -7.728422 2.5737789 -4.9445086 -0.7997432 0.8431928 -5.997805 1.4949161 -0.41046605 -2.0092788 5.889801 -1.6777008 -2.4917428 -1.9812275 -2.2874277 4.4307 2.0957983 -1.2514607 4.9966307 3.1035714 0.39971417 0.8786581 -0.53894055 -2.675889 -0.4287209 3.3935316 -4.412392 -3.058165 -3.9008434 6.851931 -4.8331556 -1.6330512 2.4725838 4.1189513 1.5912452 4.183786 2.407206 -1.3526118 -0.10918045 -3.8588421 -4.7850604 -4.552545 1.0884212 -2.1048334 1.4567336 -0.85720885 2.0971107 -0.31614715 2.448924 -0.9950875 0.48691857 -1.5401292 2.5709283 0.45754278 3.2113013 1.1509101 0.66425407 -1.4990077 -0.56978 -0.3889741 4.0390415 5.4774394 5.4672923 2.960605 -3.010219 1.671067 -2.1210504 -1.9459716 -0.60088706 1.4147581 -0.091093555 6.201848 -1.3715914 -0.5626496 -5.9724426 0.28286293 0.96388566 1.3191255 1.5710224 -2.309929 0.7786747 -7.152364 0.15065289 -1.0770394 -1.709326 -5.004105 -3.010818 3.384737 1.6042691 0.9373961 -2.5288777 1.443742 2.2317374 -2.2669175 -5.3938804 -3.9954956 -3.708104 3.9753242 -2.9498959 4.8698416 1.4141486 -0.88892525 3.1071892 0.3591224 -3.1223605 -4.6942024 -1.5088869 5.3256955 -3.6772199 2.1934059 4.4548974 1.6205423 0.21330877 4.5070405 -0.60218847 -5.8780856 2.9735851 4.287106 2.9696681 -2.1263962 -3.47971 1.3112856 1.7395983 -0.18219438 0.22898427 1.3823586 1.5084385 6.7876143 -6.710534 -1.7542932 2.3737664 -5.686733 1.0893763 7.430352 -4.354951 -6.652756 0.19319353 -0.45638067 -0.16811924 3.7014887 -0.5883462 -1.3979201 -4.406439 0.21752867 -1.2178041 -3.878506 -2.0460176 4.2445664 -2.604526 9.874879 2.7733397 -2.180912 -2.2696793 -1.2814348 -1.3922775 5.834229 -1.9616281 3.9005864 -4.392083 3.350178 -3.6880918 -5.9105735 -0.3566695 6.953499 0.20940048 -3.8476014 -2.0911942 4.472231 1.2057315 -5.9363356 2.0228202 -2.2767107 -0.61211544 8.303299 -1.6000934 -1.110611 -2.3983648 -4.0031834 -1.3590964 2.0425344 -1.1790569 -1.0015912 -2.0037246 1.2182208 -9.170757 1.8667775 0.89293903 1.7384578 1.1804845 -0.6513764 -1.6444471 5.153827 1.352873 -3.3403609 6.5446715 3.4434738 0.72934264 4.5136786 1.2059793 -3.7273495 1.3446543 -1.4345843 -2.226389 3.6315756 -9.481919 -5.967846 -2.2005646 -4.7754216 1.4321393 5.68893 -5.328135 1.15918 -2.9579308 2.1603189 7.1803493 2.6417956 -1.2616241 -2.122914 0.5735865 -0.46361747 0.77077925 0.38884854 2.1411319 0.09763238 -4.839664 -1.0621711 2.3148859 -2.2253788 -2.6172962 4.2263846 0.76936823 -4.81888 1.8100749 1.2812395 4.649461 2.9235795 -2.31434 -4.5792747 -1.5217489 3.468131 -1.9135453 0.34508276 -5.836584 -0.5641628 -0.29709777 -4.2293725 3.51644 -6.1620092 -2.0391412 -1.8107271 0.797987 0.5947314 4.1743674 1.7801175 -2.294346 -0.0016958266 5.9746556 9.076023 -4.9826107 2.7078643 6.4689217 -0.8496864 0.61359185 -6.7618012 -7.602724 -3.9102027 6.026802 1.4626412 0.013333455 4.2411366 -1.285712 3.4494793 -1.4535903 1.1019032 3.029409 3.5574775 -3.092639 3.419847 -0.5579672 1.9853904 2.3330588 -0.17484419 2.5296073	4,4'-dichlorodiphenylmethane is a chlorophenylmethane that is methane in which two of the hydrogens have been replaced by p-chlorophenyl groups. It is a member of monochlorobenzenes and a chlorophenylmethane. It derives from a hydride of a diphenylmethane.
24847884	-0.34797722 1.4214761 2.7608955 -5.730499 -0.056300938 -6.713864 0.14518481 6.8872976 -6.3387775 7.400046 3.666399 -3.9049764 1.8360882 -10.262504 -1.3090583 -7.788103 2.3013566 -2.600416 -7.8530107 5.469659 -8.104128 -9.540546 -6.917055 -14.200059 -0.53842396 10.71109 4.9884973 6.2590184 -1.2879057 -14.847161 -3.289372 -5.8235617 -3.204335 10.43311 3.300913 5.658599 -3.095549 19.42911 1.5808842 10.602939 -6.999849 -5.343089 -3.665403 -3.6175973 -3.5320325 6.6519575 0.89539665 -4.006708 -5.3699627 5.2535496 8.864895 -3.0261111 5.5271864 8.286129 8.111642 -0.8884727 8.2967415 -1.2530229 -3.0038552 -2.3710299 -0.7064301 -1.3533163 5.2152705 6.389247 -1.3867909 2.8459334 4.350035 -1.4193491 1.7232684 0.19441672 2.376716 1.0288144 -11.7991495 3.4733863 -9.058405 -1.9810765 -0.92533475 -1.9598893 7.25421 4.657344 -5.6559715 -7.0433006 -6.979443 3.331182 6.0747123 -4.1704626 1.6248692 12.012246 3.2845368 2.9118433 -2.7587318 7.9408107 -2.9717422 5.5375276 -5.25612 3.2175827 1.861664 -3.959714 5.184599 2.6646366 4.049456 -3.9020805 -5.5410495 -2.8775682 -8.900006 -0.33622313 0.031569794 -4.836073 -0.4756056 9.817786 -8.975003 1.3900343 -12.510712 -2.0039995 4.1276283 -1.2386594 1.2874581 7.061348 -3.1285617 8.204261 9.630055 -1.6828169 -4.102827 -4.50847 3.2720332 -12.051 11.557697 7.5786276 0.05149188 9.029827 12.550956 -6.746466 -10.333485 10.959836 7.9636993 2.6647685 -0.18675977 -3.260124 19.022388 0.4001273 -7.3769364 -0.66486555 -0.23200075 3.6640933 6.032521 -11.983595 1.2846626 7.532165 -2.7802534 2.7977657 2.8941758 -2.2919228 -7.4412136 0.66842574 -2.9101973 -1.9011362 10.839455 1.9846474 9.869285 -1.6647695 -14.086253 0.42510566 -8.609074 -6.0314445 4.8867054 -6.495738 9.136616 11.740523 -7.5786076 6.1293535 2.687582 0.9561572 6.947751 4.5882797 2.0667377 -5.1989403 13.696268 10.15105 -13.397321 -7.663486 7.186417 -1.1309091 -8.916104 4.0744843 3.6978168 0.536798 -7.6732817 10.16025 -0.7174282 4.529362 10.355708 7.5350027 -2.1243088 4.041682 -3.6851258 -0.0037949234 4.7111864 5.271355 1.123609 -1.1183424 -7.47075 -4.952598 2.9128785 7.1520705 -0.71280956 -7.3433676 5.9865365 7.472003 -2.5362613 6.7618217 -3.2902472 5.233158 6.648851 -3.175559 8.503317 -1.3040507 -10.475003 -0.74840045 3.9168596 2.1126893 -0.66523325 2.27419 -5.9322214 6.3005495 -10.964949 -3.2432613 5.682081 4.2609425 -2.2440915 -2.510961 2.008992 4.130846 -11.377369 -5.2100744 5.6570783 7.6887503 2.4983244 -3.0535073 -1.3991127 3.8886971 7.1070676 4.6106806 -1.7072555 -2.266448 1.7771151 -6.7169123 3.3579478 2.8695762 -5.8864512 2.8340755 11.021093 0.046504915 3.8421972 3.6229575 -5.34497 -3.659912 7.953587 -5.5338006 2.0765722 -6.113175 8.027901 -7.3788853 4.431474 -1.7762439 3.7812939 6.7850084 3.7160337 -0.6955086 8.789382 -1.8678493 -3.2983856 3.0517294 13.835495 7.7985106 11.419647 -1.051195 -4.4794526 -2.344003 -2.2540212 -3.3548288 -9.138721 -3.0430083 -1.6776904 -5.4555974 5.90979 0.66976225 8.967603 -0.78435856 2.7020917 -3.601022 13.02826 -0.35609818 6.693857 -2.3486748 1.4462225 -11.853414 2.8149865 6.173923 13.161122 4.703379	Gadodiamide is a non-ionic gadolinium chelate having a macrocyclic triamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent.
122706208	-3.7392025 11.397281 3.439935 0.09422587 -0.33442244 -29.570547 1.4860063 -0.43254405 18.302439 6.5146346 -2.8357348 -7.7693086 -14.462148 13.949286 9.076953 -3.2680676 8.880339 -11.814551 -35.7231 17.861897 -9.267138 -22.874058 -15.081752 -7.2502985 -13.489086 3.8991065 2.6459029 8.945651 2.466185 -8.497438 3.407638 -2.712404 4.4663 12.9580965 25.399885 0.020463437 -6.082588 14.520737 1.7827653 0.9690141 -17.27842 6.1270185 -2.0842142 0.6187798 -2.575434 -1.160197 -1.1595083 7.7020826 -2.036748 30.099276 11.641112 -4.488818 15.179729 0.98502266 21.853123 1.9070883 -7.497672 12.701957 -5.392549 -1.6873953 6.2429276 -12.278344 -1.0346879 9.455365 -9.101319 -0.42260957 5.8707676 8.970973 -2.0785017 -11.207941 1.8792864 5.9920893 -13.493759 6.1402106 0.7047851 -10.885391 -23.930239 17.634455 0.54502004 5.8721 -11.867162 -9.871997 -5.3280244 4.268092 7.8685894 -3.7360134 11.708601 3.0185142 11.433928 -5.7118254 -1.2442298 -0.97226566 -1.417579 3.6227655 -2.0927584 -7.6475964 11.236627 4.474867 -0.65009516 -5.986514 12.92268 -3.5371819 -20.195992 -0.23464078 15.468759 6.4002233 -0.90156364 1.9600722 1.0815161 3.7805371 -9.73234 9.749788 6.3981037 -3.614473 21.135288 -14.001824 -5.260974 7.209304 15.937857 11.87165 14.673752 4.0167117 -16.988285 -6.874437 8.830188 -28.112831 23.333778 11.151146 -19.43717 10.609024 1.0608304 6.4229374 -17.492228 22.263582 32.539787 8.268768 7.719763 -5.540002 20.664774 21.042528 -12.542826 -0.20943958 4.786162 4.858808 31.63034 -10.137829 -11.583357 20.906788 -18.285852 3.6198635 13.998479 4.3424554 -14.444341 5.3681498 -0.19067883 8.219831 28.02265 12.728397 25.967163 -6.8564844 -25.557981 2.4881287 -10.494481 0.426571 8.602252 -4.0263214 41.122944 10.23392 -16.41426 -2.054959 11.970455 16.078644 12.123212 -2.669639 -4.2031765 2.1845586 16.059189 17.095764 -3.430931 -0.77661824 -14.528776 2.7203858 -15.952902 -1.210352 1.6448581 -6.920333 3.0187948 -10.942063 5.230736 -1.385578 8.755128 7.5204153 3.479215 11.026773 0.86315525 9.584626 3.4018452 0.686672 3.1671896 3.2821062 1.6187747 -2.947037 7.6634526 20.175428 7.34533 -0.85590774 -2.9746618 -0.07288632 1.1689554 12.783461 3.2415304 -2.5054166 -11.394689 -6.5896764 -7.1002584 10.952714 -3.128318 0.2899586 6.798998 -11.57528 -4.3575253 -4.1313014 -1.308967 14.3724785 -6.402983 -15.552427 -14.063625 4.545007 7.7189612 4.8753724 2.598881 5.6988397 6.0238886 2.4014635 -4.1158843 0.73092824 16.122948 -0.9866652 -19.40954 -9.526638 -7.336475 -4.427105 -3.5083067 -0.8483764 12.645564 2.4051995 2.6548777 -9.469306 -4.3897247 -5.9264684 5.807857 5.5492015 -10.71335 9.669172 10.09376 12.234164 1.3880126 -22.216085 -8.225139 7.0910873 -12.526762 -8.093905 2.8566115 -1.8524737 0.27920014 -6.211928 10.680519 6.049758 12.704012 -1.119294 2.3410273 0.56137204 0.3393748 2.680446 21.54846 18.728033 -1.1395483 -8.285992 9.47377 8.748876 -0.5863374 -4.733792 3.654454 1.8067815 14.701251 -13.793807 -9.574893 -6.7295475 17.20449 5.964845 4.3539925 -8.926387 25.52305 -2.0360599 4.8074074 -21.465748 -1.0506167 -8.035083 11.301565 6.576141	Beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp is a tetrasaccharide consisting of beta-D-Delta(4)-glucopyranuronic acid, beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and D-glucopyranosyl residues, joined in sequence by (1->4), (1->4) and (1->3)-glycosidic bonds, respectively. It is a carbohydrate acid, a monocarboxylic acid and a tetrasaccharide. It is a conjugate acid of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp(1-).
21999814	-1.4232558 2.1721742 -1.4340372 -2.15274 0.2937344 -6.7660456 -3.225435 2.9476788 -1.0183023 1.993808 4.96907 -4.0446897 -0.36197618 3.6646528 3.3189557 -3.3116148 -0.18028654 -0.47672206 -6.705539 3.0680645 -4.283288 -2.426723 -0.896938 -4.6262026 0.26635027 -1.8308545 0.0474013 4.804383 -4.03807 -2.1108449 -2.0516112 -1.705136 1.017568 2.8715844 -0.2503796 3.2344506 0.2879584 2.6231256 -0.23977123 -0.4910322 -0.54685307 2.5608008 1.3442111 -1.1769466 -1.7144691 -1.6276145 4.9596496 -2.6555872 -2.384193 3.6030898 4.773314 0.4370134 3.4831636 3.4345784 -0.6505413 0.34162992 -3.7686365 -2.773915 -3.082359 -0.67246324 0.8588965 0.2311513 -1.5526452 -0.29832602 -3.4319437 2.1298985 0.9736784 -0.38430718 0.7987664 1.7912047 1.5974663 0.08714479 -1.0645757 0.91213953 -2.4597843 -2.4965012 -5.5820107 3.8773754 4.5773363 4.907124 1.1671433 -3.3447382 -0.5582225 -0.17160648 -0.5930034 -1.5027013 -1.3127902 0.3831455 4.124452 0.0011460106 -0.99263763 -2.4577603 -1.7728078 2.3319845 0.20126267 0.49612027 4.551499 -1.9265089 -3.5030925 0.3329208 -3.0014415 -1.110293 -4.3685465 -0.498609 1.3100954 0.7384033 -1.0874822 -5.0378165 1.3223152 1.4207479 -4.507982 -1.8108944 -1.9528296 -1.8554782 3.9607186 -0.69455004 3.0275803 1.5728647 -0.20433721 5.1341515 2.0394359 -0.95245904 -2.8475096 -3.2710986 4.3218513 -3.498487 4.489233 2.2063417 0.5770799 1.582477 3.1847153 0.18967012 -3.5951293 2.42024 2.4235125 1.8056993 1.0705016 -2.6503942 2.0487235 3.5664132 -2.7212625 -0.31742615 -1.1174016 1.1477981 7.179448 -3.4911523 -1.0558662 2.01768 -2.0211911 0.46911323 4.714356 -3.2287347 -3.86859 -1.0195048 0.7498239 0.24248333 2.2001748 -0.5374048 1.5875748 -2.574716 -1.6994855 0.06309442 -2.3962584 -0.07625693 3.139451 -2.8155046 4.971039 2.0647554 -4.7438035 -1.735804 2.640478 1.0662667 3.6560407 0.00019825995 0.43111348 -1.4562514 4.610258 3.107627 -2.1755896 -1.0463312 3.085858 3.0596583 -4.348286 -0.25378636 1.3103175 1.2027965 -3.6996517 2.112942 -0.3489824 0.49550185 4.880535 0.86118805 1.5701178 0.5221753 -3.2492604 -2.881721 3.9076018 0.54808205 -0.9987058 -0.8579406 -2.3770506 -7.109372 2.2975326 3.746909 1.1096362 1.8656322 0.21717748 0.00791949 3.9770432 3.875253 -3.0348969 2.5999675 -0.15296823 0.6358975 2.961894 1.0569677 -1.3352624 -0.0048810095 -0.9404662 -1.4485638 0.050606303 -2.8380187 -5.75807 -0.5175617 -2.9071245 -0.4980133 3.71706 1.1097374 1.4017557 -0.3164894 1.0840476 6.741422 0.4208817 -1.2800419 -0.71874154 0.18967736 -0.14488634 -0.37152457 -1.5883331 -1.2529697 1.0355332 -1.7447375 -0.83079654 -0.43068847 -1.6960838 -1.2417107 4.559967 -0.37673625 -2.7061012 0.8239995 0.16646126 3.5580142 2.7840536 -0.67511266 -4.3659368 -0.17808367 1.0996368 -2.407764 1.1449889 -3.121222 -0.092612654 -2.585685 -1.1567705 1.7664119 -3.383962 -1.2317185 -1.7858833 2.6523156 0.30163747 2.8328276 1.27044 -2.1968017 0.9575118 7.1006856 6.7334256 -2.4282205 2.0056999 1.7091683 1.9562789 -0.6195422 -5.7696443 -3.7694893 -3.5908773 4.252647 4.098604 -3.696672 4.0951085 -0.6278486 4.576655 0.46880132 4.533596 0.052349094 5.0650163 -1.8026439 0.6136207 -3.0989404 0.051705964 -0.011853255 2.897158 3.2642052	4-acetylphenyl sulfate is a phenyl sulfate oxoanion that is the conjugate base of 4-acetylphenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 4-acetylphenyl hydrogen sulfate.
46931156	2.708637 35.048637 6.666281 -5.0320845 -11.058096 -52.797997 2.1424248 2.0268981 25.184782 11.512227 5.758227 -13.209383 -21.317142 15.225914 5.310977 1.9344444 19.622246 -10.129023 -62.47905 37.525066 -18.06702 -46.757713 -34.76074 -14.480409 -22.72571 11.79489 9.030659 22.64311 1.344685 -16.60833 8.218516 -12.3341 3.5890963 27.14303 43.01683 3.5503707 -10.5587 30.287472 -4.3090744 -1.6512988 -33.163948 20.40861 7.368413 -4.966179 -15.702532 -1.9727192 -3.1579537 15.007523 -16.17033 40.50076 24.901186 -7.714998 19.69746 8.313993 26.809587 9.610141 -5.4041452 30.719158 -10.869472 -9.820769 18.076384 -23.249945 7.6562476 38.55838 -17.208683 -6.162715 17.94132 9.302797 5.3444552 -14.48732 0.21919075 14.379823 -32.789574 7.744598 5.056346 -7.3809896 -33.458233 32.573803 2.3496704 16.004107 -24.18197 -23.093462 -8.137727 9.238655 13.52231 -14.557351 22.457071 9.737007 28.006235 -6.8238683 0.0050197244 -5.5855913 -2.5276976 8.707034 -6.641423 5.46155 24.71445 -2.04424 -5.8431816 -10.806159 30.282639 -3.4362996 -35.398308 -8.4948435 17.897951 6.247986 -6.2151046 4.443611 3.3595185 19.800642 -19.231089 6.590206 5.8863006 -2.4638479 43.68177 -21.194818 -13.369633 11.206432 27.971874 17.676256 16.39527 9.65661 -43.210194 -8.618526 19.26649 -42.318523 35.44547 31.341967 -29.124998 21.499338 2.3254716 15.614804 -42.265793 36.675854 62.69135 2.224967 14.8049555 -3.2349608 49.865623 31.526213 -13.701596 -1.9664118 6.356711 15.934955 52.64987 -33.217484 -21.073313 44.586655 -25.240965 6.6007047 14.87207 17.062479 -31.793722 5.8130674 6.0264025 23.039454 52.492416 33.796658 43.507675 -14.786379 -39.418797 -4.924257 -27.164135 -1.4815252 5.3127065 -12.208122 72.29443 11.673935 -29.1052 -0.07080865 19.580355 23.836687 26.656046 -13.785061 -10.240668 6.3944397 48.975456 35.237087 -7.8853602 -1.7079741 -23.488945 -3.6924634 -30.45411 6.802563 14.091065 2.1445954 7.13636 -14.713106 16.579342 -1.3430228 24.678604 20.757874 12.336602 6.941325 2.73581 22.394289 19.52644 4.4160028 6.4963007 -0.09755262 -6.4590487 2.34861 20.745197 31.740187 20.037071 -1.5843538 3.4186594 -5.7930527 5.7287517 23.381569 15.134453 -2.219477 -20.844332 -6.710104 -1.964044 15.66903 -8.543487 -0.57262826 22.654863 -7.6932697 -4.143149 -2.898461 -6.2988214 33.289646 -24.71745 -25.431822 -25.020319 15.818411 2.234494 15.107961 5.34655 13.190496 4.135622 0.93402827 0.52088743 -3.1903245 27.520493 3.2660372 -36.706894 -27.324144 -2.0262814 -4.0665207 -7.455937 -0.7295538 25.013773 -5.5763626 -5.6365976 -14.100927 -7.6961966 -5.300863 17.420883 8.940683 -13.3972225 17.003317 14.543263 20.695225 4.35401 -38.40235 -10.054301 9.97928 -21.879532 -15.542654 8.056265 -0.3912047 10.233819 -14.227121 22.623837 5.565182 21.720802 -13.448328 2.9034636 11.861912 -3.519961 -2.5560603 40.690907 37.645638 -6.0854506 -20.068033 8.099215 12.66419 3.8977017 -7.167675 1.3752912 2.0368533 20.914461 -24.445229 -17.446169 -6.4890804 25.530266 0.6120072 17.745356 -32.10586 51.61121 -8.683518 2.2876732 -43.967323 -9.089767 -12.63777 25.491987 19.915344	Alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P is a six-membered oligosaccharide phosphate antigen consisting of four 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a branched sequence, with two phosphate groups attached. It has a role as an epitope. It is an oligosaccharide phosphate and a glucosamine oligosaccharide.
11690217	-0.08285373 6.981808 -7.113273 -1.6807835 1.1353592 -7.946742 -12.898552 3.7981439 -0.7718673 0.95183945 4.5546856 -9.263264 -4.460239 14.719994 0.2899189 0.41733706 9.95666 1.1583148 -12.560761 9.251367 -9.540861 -3.7633612 -2.0395868 -9.477228 -0.7879728 -1.3228225 1.3396882 7.338708 -1.2902374 -2.9212945 0.25268108 0.85753894 5.567865 7.813278 -0.020383209 3.2170281 7.517908 3.9971368 -3.353692 -3.4427195 -3.5858064 3.6328366 3.3594182 -6.4155617 -1.722157 -2.2770965 6.9000893 -6.3297744 2.8166895 1.575494 5.8325925 0.68808264 3.8830633 3.2052798 -6.0778756 0.6254729 -3.0724792 -6.8351154 -5.7181044 -3.0919328 2.3935857 1.0170082 -1.3322605 2.6897087 -2.97077 0.74748814 0.7044884 3.8209648 0.05914414 3.8082762 0.51768327 2.022335 -0.8225088 -2.7383428 -3.1306682 -5.5141673 -1.3005055 10.076571 15.804252 8.94713 3.121563 -7.1576734 0.53002506 3.4327946 1.967419 -5.6351256 1.062454 0.67708766 14.640644 -6.470329 -6.398238 -8.650156 -0.63254714 -0.271331 -1.7640357 5.163865 -0.43615916 -2.9577832 -8.833612 4.11507 -0.81470466 -8.883596 -7.381995 -2.1289492 5.2885585 3.767962 0.82014036 -1.9923096 -2.624744 5.3686223 -2.7893677 -1.0035447 -1.0470276 -2.3562977 9.061525 -10.201029 0.9206997 4.3647923 3.5796576 8.595216 5.3565836 -4.8609896 -9.113604 -1.6631123 8.062294 -6.8571005 12.457805 7.8488026 -0.8596157 4.6212616 8.347993 -0.6082648 -16.27479 6.356838 16.57001 6.448343 1.2410725 -4.6194654 3.5613058 10.186526 -3.1721363 -0.6146507 1.6070542 6.624806 11.234546 -9.411148 -6.512842 6.6288514 -7.2591343 2.9273925 7.2446265 -5.0798745 -11.404265 2.1757133 -3.7857401 -2.4161267 10.388731 3.029425 1.9920269 -8.62803 -3.6465328 -3.4764931 -9.193721 -2.932021 3.2810228 -9.692906 14.907009 2.0914655 -4.727004 -3.472032 -2.3208637 -3.4462774 14.247177 -2.9994423 7.254264 -4.2637897 4.282178 2.7985876 -4.1912184 5.22667 10.810486 0.23509572 -5.4086175 -3.6261172 9.483986 -3.020369 -8.3196745 4.973983 0.6633474 3.1761036 13.680033 -2.9582655 -0.049304187 -3.7095604 -6.1913757 -3.3252015 1.7491844 -3.067745 -2.6860626 2.135573 5.8261237 -6.018772 -0.26901475 1.4219407 -1.81474 5.2988176 0.2638394 -4.8794956 6.9529743 4.696431 -0.9183114 9.091008 3.064981 5.54045 11.728901 2.041382 -2.5838773 0.3599995 -8.965859 -3.9841058 6.2364273 -10.716049 -11.232926 -6.8017197 -9.6955595 -2.7616332 4.891609 -3.8521185 3.7871683 -4.3236065 2.9175422 12.519402 3.5861871 -3.753361 -3.181839 2.4337845 -2.5044904 5.9125533 2.121643 -1.3426254 2.7523663 -11.185275 -10.4193945 6.7266784 -1.4393834 -3.8932366 8.487382 6.044844 -8.3421955 0.4717877 8.229074 9.855146 9.06856 -0.6261632 -10.42348 0.3111497 7.018434 -9.979421 4.812769 -10.193117 -4.730216 -3.1082137 -7.710474 6.7293797 -14.010853 -2.7025588 -1.9509599 -1.9996625 1.2318647 3.805912 6.4235606 -1.7923884 1.316054 11.097331 16.18031 -6.520929 0.94605535 2.2762313 -5.034136 -3.296168 -12.344275 -4.3328214 -6.625189 7.6479173 3.328023 -5.909643 0.51858395 -2.8031492 3.822154 -0.07308026 2.0772536 -2.452439 14.562316 -5.61552 2.3403916 -11.132246 2.9191074 1.6959318 2.1100028 6.7624865	(S)-temafloxacin is 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid that has S configuration. It has a role as an antibacterial drug, an antiinfective agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is an enantiomer of a (R)-temafloxacin.
135398565	3.9621768 15.341719 -2.408042 2.843693 2.5307014 -15.2621765 2.3687909 10.5202875 11.184798 3.4640205 5.9298935 -8.170042 -2.2460363 14.311677 1.9146179 -1.7585131 5.938562 1.0644406 -22.58554 11.513256 -9.708806 -10.925245 -12.204451 -4.7308335 -10.520088 -0.5890802 -1.7455306 10.1964655 -1.8890538 -5.8360515 -1.258488 1.7226163 5.787495 9.377648 14.515501 3.8743448 2.34017 6.98358 -1.708804 -5.74596 -4.356138 5.5550427 -3.2251165 -6.8840747 -9.508691 1.6388894 4.918577 0.72950935 1.9652379 1.6544545 11.364942 -5.375105 4.826081 7.172617 8.139951 -5.8867354 -2.7381523 -3.9806323 -9.854581 -6.668783 1.5404855 -1.5096426 5.8183947 10.870802 -4.8642797 0.3203178 0.4265857 5.0226455 4.7134876 -0.019732732 2.2159407 4.8901873 -13.957771 3.2149096 0.9401248 -0.19183871 -12.234379 10.762154 5.4002366 4.9666023 -2.9568417 -9.334064 1.4272373 3.4177053 -5.1383243 -1.4727509 10.589154 2.9458113 8.289695 -8.307448 -3.323951 -1.7797978 3.9008555 0.09931871 -6.8023877 2.3155544 9.706665 -4.416127 4.784514 -1.5986793 5.811731 3.035129 -12.883601 -2.3812623 5.1516285 -1.5676234 4.4233165 -1.1248326 2.6839452 10.579851 -10.023674 -3.7081773 -1.7207916 -1.7642208 14.65823 -3.897992 -0.4676807 -1.7878164 10.008955 6.871626 9.766172 0.24590348 -22.682234 -1.2520269 7.8682585 -10.973416 17.82846 7.5928965 -2.5717702 12.072226 6.140029 3.5474274 -15.871498 11.174506 21.933905 0.27952796 12.134997 0.81736034 13.222599 14.431817 1.6191858 -4.1265216 0.040076867 9.651713 17.028162 -4.343846 -4.130337 18.199965 -13.513996 2.6325939 11.19916 4.5403657 -22.728247 -1.5391905 -2.7815697 3.9655633 16.729904 11.035785 10.026883 -8.42519 -6.475205 0.19198838 -19.285501 -2.2967196 3.0471373 -10.399673 21.02171 5.0802865 -8.692856 -4.366016 4.91311 4.877786 10.193781 -7.0370426 -0.60668576 -3.3792477 13.945535 4.363653 7.517521 6.3642335 -4.1395206 -1.6773713 -3.430102 -1.7255745 9.0666685 -4.0282803 2.482872 -3.516358 2.4500678 -6.2594666 10.563992 7.234664 3.153936 -3.060611 -5.5980835 7.7957635 3.673721 -5.794797 -6.8290615 -0.9766938 -3.3399282 -7.4374332 9.583279 8.917403 7.8989935 6.6002316 0.3587888 -4.5508003 7.6372275 8.80255 4.582784 4.8762264 -2.0190208 5.9251227 1.4599943 5.343815 1.7884915 6.8031263 4.6100273 -2.7834468 -5.4294257 -13.122561 -3.8542683 3.7882555 -7.1462803 -9.949356 -3.9341753 -4.9685936 2.763722 -5.2852297 -0.6513175 6.5212007 -0.41241723 2.1915076 -5.053764 -1.5779296 10.067113 -3.3902998 -1.6930197 -4.3395433 2.3726714 -6.4948473 -3.8616216 -2.2079482 7.1087284 -2.629751 1.2796092 -3.6312833 1.9869839 -1.0535728 7.3536725 2.5105143 2.6099408 3.3421226 0.39924058 7.4158926 -0.3688742 -14.959466 -3.1301217 0.08896977 -3.839748 -4.4425497 -4.8977647 1.5929612 -0.05206339 -3.0348308 3.4922938 -0.39067423 2.0682414 -1.9255173 2.3936074 5.5122595 4.8344975 -6.4812036 13.421003 6.387117 1.9668635 -10.351866 0.07393713 0.5427221 3.213133 -8.497732 -6.24326 0.791995 3.8920093 -11.565261 -1.349499 -3.805107 4.625724 -4.05947 0.4518392 -7.658253 11.358236 -5.6176896 0.87514937 -7.1148796 -4.840907 3.050615 3.395294 4.98758	8-oxo-dGTP is a purine 2'-deoxyribonucleoside 5'-triphosphate having 8-oxo-7,8-dihydroguanine as the nucleobase. It has a role as a mutagen. It is a conjugate acid of an 8-oxo-dGTP(3-).
129626626	0.049863607 9.014798 -0.6218544 -0.22696167 1.0382452 -13.537977 0.37326923 5.320621 5.153444 3.493859 2.6819196 -6.0608654 -3.6157215 6.1379642 4.415211 -2.689624 4.173863 -1.837522 -14.268773 9.0627365 -4.9238925 -9.888315 -8.286251 -5.1583757 -4.433528 2.0303187 -0.88868505 4.322646 -1.0150124 -7.204813 -0.6284157 -0.94065523 4.8759546 6.1068845 7.769743 3.619142 0.9040079 6.5418544 1.6084063 0.42761883 -7.806069 5.8932595 -2.1336558 -3.1310146 -3.6170962 2.2214663 3.9180942 -0.28307134 -3.4889326 5.267861 8.070539 -2.6680553 4.5051994 4.353616 8.644256 -1.3693981 -5.192756 -0.5027476 -3.7534645 -2.5222597 4.077058 -6.0369406 1.8548526 4.9448557 -4.93572 3.125022 0.48948804 0.9565722 -0.05605364 -1.0331836 2.3297186 3.4222567 -8.286085 1.2307346 -1.4785584 -2.7015383 -11.159051 4.5797043 1.2694888 4.4544344 -0.49872506 -6.6004987 -2.5810866 0.6265312 -0.88681185 -1.1349529 4.019967 2.6964056 4.566166 -0.7907436 -2.4004877 -1.8300703 1.6150732 2.1963742 -1.1128312 -1.1478881 7.5334535 -2.1759143 -2.3030775 -2.6259377 4.1662526 -0.35957056 -8.863453 -1.0951122 2.5347562 -0.3828476 1.4608454 -1.384188 1.9916041 4.812192 -2.0535443 0.9183815 -1.109906 -1.7307013 8.686492 -3.2728295 1.4640671 1.5608248 5.1061897 6.8684583 7.3941627 -1.6704574 -9.593969 -1.2755725 4.573968 -9.468372 11.273404 6.390629 -3.741267 5.8624225 3.1636424 5.0447598 -10.033679 8.292911 14.486116 4.0280085 4.007609 -3.6969526 11.349215 9.308586 -3.092172 0.89158624 2.3032737 2.6361835 13.863084 -8.122573 -4.5202594 9.144454 -7.6337304 3.8353035 8.454236 -0.49708396 -11.493811 0.4000863 -0.027932242 4.213093 12.191428 4.918534 10.633025 -4.8831444 -7.680937 -0.10127252 -5.9560027 -0.8493645 5.1002145 -6.3185167 17.808212 3.383252 -7.824144 -0.92158616 5.8877506 3.8056328 8.146681 -1.485858 -1.1842853 0.9625155 10.373391 5.8453755 -0.083060145 0.6688275 -1.0773702 -1.6136204 -8.1838045 -2.8244786 3.888219 -1.6231624 -1.7466416 -2.6372762 0.32792366 -2.192117 8.967086 2.9161286 2.6267023 2.4540303 -3.5830133 2.4241562 4.797004 -0.2046377 -1.4126074 -1.5994775 -4.272451 -4.9828606 3.929752 8.569822 2.7099533 1.7651895 2.6304483 -1.3436261 4.329996 7.313823 0.31869894 2.8648005 -2.1808662 -1.3790286 2.4314475 2.6364558 -3.4161692 3.0275068 8.020094 -4.197085 -1.5732579 -2.09896 -5.6879215 4.4816904 -4.0744576 -5.5479593 -4.4712534 1.7749168 3.3698988 -1.6042175 2.259621 6.560883 -0.80273145 0.485874 -3.040743 -1.2121925 3.6005497 -1.4677391 -6.2167125 -2.9588463 -0.7205176 -3.5160294 -4.825208 0.853693 3.8470051 -3.0948482 2.6325736 -1.7335365 -1.9572808 -1.3308773 4.647902 5.046681 0.51401895 2.4386637 1.2202828 4.925706 1.057999 -8.945131 -1.8109978 -2.0873165 -4.306996 -5.076414 -1.2186897 -0.045183286 -0.7568289 -2.8238227 4.3614883 2.0208929 2.296359 -2.1210132 1.161304 3.1514556 5.6200795 3.103531 10.1214485 5.7871127 -0.06987679 -3.1273804 -0.30326843 3.23406 1.0731506 -3.6912775 -1.9915233 1.1529447 5.067123 -7.8860035 1.0131567 -2.8815708 4.008493 0.07079399 4.6993804 -4.3348475 8.333242 -2.1993484 2.5388997 -7.8990946 -2.0309358 -0.12299434 7.9067025 6.579362	Pyridinium-3,5-biscarboxylic acid mononucleotide is a pyridine nucleotide having 3,5-dicarboxypyridine as the nucleobase. It is a pyridine nucleotide and a nucleoside 5'-monophosphate. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a pyridinium-3,5-biscarboxylate mononucleotide(3-).
16756786	-0.33431557 3.829908 -3.6168852 0.031281844 -3.0805006 -3.9517388 -2.7850912 0.5473629 0.9273467 0.697321 4.501896 -5.116303 0.82971174 7.0041113 2.0168033 -1.5838931 4.415609 0.6984664 -9.176217 2.8189332 -1.9331268 -4.805586 -0.38297707 -2.7151613 -2.2775135 -1.4330329 1.3004966 5.3616853 -1.7887852 -2.3382344 -1.1708418 -0.5609415 2.6596205 3.970267 5.2697945 2.9860992 0.23111764 0.27636197 1.1642507 -1.2752868 1.4611261 -0.16145119 -1.9331003 -4.2025957 -0.19229293 -0.7127948 2.8991618 -1.5249232 1.1430178 2.078135 4.535592 0.328762 1.9617374 3.8531926 -0.81962407 1.0529089 -3.3539562 -2.2853622 -0.6101241 -1.7105124 -0.8015766 -0.76958257 -1.3889862 2.085175 -1.8001099 1.2970195 2.9935699 4.257881 -0.06531128 -0.25460178 2.9003005 -0.41308326 -2.0821369 -1.1900216 -0.32561535 -3.9589014 -5.6757107 8.050858 5.645014 5.7309513 -1.1015724 -3.7878306 0.4763789 3.5258257 0.7427636 -0.79699373 -1.1253622 -2.0675051 6.161219 -4.165028 -1.1612121 -2.3236558 1.2529303 -0.22076721 -1.3042706 1.192769 2.2032025 -0.30699056 -2.1182756 -0.069154106 1.1309675 -5.0066843 -5.7566385 -1.0143726 4.186789 1.7664406 0.9936412 -0.8060517 0.659946 -0.25386205 -2.7956214 -0.7322994 -2.6386147 -1.651051 3.2667243 -1.6434138 -1.9811529 -0.3995077 3.6388206 5.7300634 3.4201198 -0.8779664 -3.0735111 -2.576354 4.2646956 -5.9316683 5.9274464 2.253935 -3.5526285 3.5895202 2.8324971 -1.4438436 -5.0632596 1.3702232 8.770282 1.5640099 2.0179124 -1.7339725 2.916782 7.1288953 -0.56529206 -1.2469321 -1.0916704 4.629045 6.4434943 -2.99329 -2.7207234 3.2599452 -3.4133646 -2.3283882 2.8072321 -1.3180842 -10.154302 2.4785829 -1.1967429 -1.0316917 3.9773722 2.0390751 1.2884593 -4.797584 -2.623812 3.5084276 -2.0467987 -1.3756692 5.7012615 -2.955848 7.3855467 4.8368783 -2.281793 -3.1343684 -1.0013759 4.3750615 3.3904514 -1.4916506 -1.1915414 0.4137026 3.3374996 1.28992 -0.16233161 3.2896051 0.57200754 -1.4782411 -5.650929 -3.473971 1.653983 -2.6291745 -4.078067 2.221537 1.6873338 -0.2442998 3.0394025 3.6760612 1.9988849 0.22532895 -1.4410839 1.3655488 4.499898 -1.9501925 -0.04557976 0.4079291 1.0167718 -4.0281057 1.520705 3.452051 -0.18440461 0.37448084 0.59364635 -4.5126033 3.088115 -0.12949127 0.3703512 4.5139003 2.0088856 -0.5949359 3.5472002 0.16891314 1.3100646 0.9633558 -1.8127387 -1.2853295 0.46453243 -3.6753201 -2.255046 0.025413305 -3.9417372 -1.4505712 2.7304244 -3.1600707 1.4816821 -2.6902618 2.5528898 4.4669137 3.4958599 -0.8943819 -1.580414 -2.1187465 -0.45647055 -0.50354743 -0.41794914 -3.545054 -1.112858 -5.517491 -3.4236412 -0.045930773 1.1456785 -0.49180466 1.923043 -0.16833006 -1.8808566 0.69535136 2.7468643 3.0717106 0.5763805 1.2313284 -1.1594172 -0.28184348 3.537705 -4.042637 -0.3152905 -3.3570197 0.059032947 -4.4970183 -4.9504247 1.4010967 -4.331292 1.3503666 2.5524428 0.9311923 2.01225 2.7172482 2.403673 -2.2662513 -0.3300876 4.9581404 2.768259 0.50003356 3.3965404 3.4862628 1.5787312 -3.2415278 -7.8569565 -1.0631547 -3.3614655 4.4989266 4.05315 -2.6284595 -0.9393921 0.5483898 5.057914 3.3862731 -0.19280198 -0.14655212 5.10339 -0.6392508 2.1452928 -2.9006128 2.6730578 -0.5353584 0.5420724 1.8622156	Pyranonigrin A is a member of the class of pyranopyrroles that is 2-[(1E)-prop-1-en-1-yl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione carrying two additional hydroxy substituents at positions 3 and 7. Originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite, a marine metabolite and an antioxidant. It is a pyranopyrrole, a gamma-lactam, an enol, a secondary alcohol and a cyclic ketone.
2303	0.43707666 8.958784 -3.7748318 -1.3454323 -1.081246 -4.709585 -9.509102 -0.08077246 -1.1330711 2.8037472 8.351398 -4.871887 1.3711191 9.722223 -0.59518504 -0.19259931 5.6410227 -1.040787 -10.867007 6.67626 -7.0215116 -1.6418146 2.9913185 -6.049356 -5.481198 -2.9917545 -0.24657923 6.2422156 -0.37896922 -4.246662 -3.40351 -0.04567754 3.7982235 7.810009 0.020881198 5.247724 5.174216 4.2167625 -0.16534215 0.92520463 -3.3958938 0.8775964 0.6633137 -5.856144 -3.584974 -4.01203 6.2357454 -3.9605386 -0.10747443 0.2911549 8.413404 0.062423587 4.129595 3.1801453 0.08811072 0.46338078 0.923293 -7.196029 -6.0809693 -0.59939677 2.262123 0.57470334 -0.8593737 1.9856966 -0.27126682 2.254896 2.6937428 5.208003 2.5884926 0.81009734 -1.4342468 4.301095 -1.9957002 -0.03516704 -2.7095835 -5.262629 -4.548201 6.2887425 11.953582 5.289297 4.5246673 -5.909613 -0.60217583 2.453314 2.18523 -5.0535107 0.721308 -0.10289259 9.123888 -0.43245488 -6.484113 -5.236588 2.153568 2.6443968 -1.8171003 3.731254 5.495114 -1.0105538 -3.4981446 1.378593 0.25992465 -4.6351223 -2.337633 -2.385041 -1.0696745 2.700359 2.1897154 -5.732004 2.2673302 4.1351223 -5.3487315 -2.8146472 -3.3978543 -2.3668067 1.5303986 -3.0248647 -3.4193864 -0.15849477 0.054394316 2.8305016 5.6269283 -4.1404543 -7.746016 -6.5763288 6.0526085 -9.14444 10.395233 4.628104 2.487759 5.706638 4.5604124 -6.168278 -11.51106 6.225447 5.7825193 5.8124576 0.6943156 -5.292599 3.9156475 6.770185 -0.7905942 0.515198 -1.3286029 5.0087194 11.575177 -9.144742 -3.8927355 8.525081 -5.1312537 3.0270429 3.785128 -4.842056 -10.243752 3.0679514 -0.68051726 -1.6630965 5.7924395 4.66099 1.0487252 -5.3340244 -2.7186184 -0.1496306 -6.5286365 -0.13081905 0.22949518 -3.8400273 12.13731 5.312855 -7.940757 -4.5007477 -0.17882611 1.7733535 8.404062 -1.2720047 7.4513597 -6.6506267 10.140598 4.903603 -2.8507106 3.2154012 8.128576 0.6117465 -4.4493275 -3.676804 4.3601847 -1.575475 -11.797399 5.697865 2.4131687 2.467508 10.562569 4.5069566 -0.30418783 -7.652604 -5.6266637 -2.9860442 4.8013625 -3.3658938 -2.073047 3.2180858 -1.5023509 -4.725912 2.703637 5.2054553 -0.5836066 2.3466954 0.067308545 -3.545308 6.8262496 6.3053274 -3.1919155 7.155111 1.6330214 3.5592844 6.7658243 1.2051522 -3.5785317 3.8105276 -3.2742352 -1.0239152 5.0624743 -8.446051 -6.415939 -5.240133 -8.428014 -3.5626652 8.5951605 -3.9911282 3.5082874 -5.2976694 6.1062384 15.370504 2.5975707 -3.6490185 0.12133877 3.5938468 -3.022428 3.7409687 2.3942845 -0.21965115 2.7053084 -3.4549417 -3.9812882 5.3595414 -1.7290853 -3.8655078 8.415851 3.6419368 -7.0501027 2.01447 1.9502224 8.873801 7.507727 -4.460416 -7.050536 1.1250501 3.6880267 -7.6661677 1.8411119 -7.0947776 -0.29603463 -0.6434654 -4.9317513 1.435384 -7.049252 -3.215756 -1.0950986 0.64871716 1.943205 3.6841958 3.5392978 -1.3583157 7.039577 8.431397 11.942468 -7.505915 5.4685187 3.4519556 0.7078692 -3.1552825 -11.70616 -5.343389 -9.747083 6.5163984 6.0418806 -2.5578015 0.9750644 -4.658632 1.7462704 -0.008444518 5.427591 4.437959 8.656177 -5.066041 5.875724 -6.260925 1.2857134 4.1445417 0.7017549 5.883164	Methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is a pentasubstituted dihydropyridine carrying methoxycarbonyl, 2-(trifluoromethyl)phenyl and nitro substituents at positions 3, 4 and 5 respectively as well as two methyl substituents at positions 2 and 6. It is a dihydropyridine, a methyl ester, a C-nitro compound and a member of (trifluoromethyl)benzenes.
53239744	2.2611945 24.203821 4.4129186 -40.41774 2.3229425 -45.232178 -7.1565714 20.952845 -14.448196 8.164847 17.23986 -31.497578 -2.7627883 -12.956138 -7.3856997 -20.060724 6.9988317 -4.085863 -38.523407 25.242088 -35.675076 -31.095728 -24.616983 -37.82734 -17.386711 16.417904 27.1549 24.817343 -17.392525 -32.59799 3.5669212 -15.583751 4.4115677 35.963543 22.768578 18.643991 -3.3899508 27.696802 1.6376675 39.20745 -22.693176 -2.92513 -0.2207498 -1.0275776 -42.824802 -1.9707652 2.5758314 12.310751 -15.444004 37.08366 28.501785 12.139552 7.689344 18.157925 26.501705 -2.3289769 20.249447 12.1247015 -5.562766 -12.858738 2.378364 -19.334381 28.92943 19.290295 -23.098082 16.799873 20.383705 12.376379 3.2568843 2.497908 3.8399088 27.700497 -32.83345 6.1990247 -16.360897 -7.8008842 -26.58486 8.292469 7.992017 30.44929 -42.46911 -30.237612 -17.385126 30.006413 27.505684 -21.741087 5.248474 19.628618 37.529858 -5.6011295 -3.2228956 -0.40423492 -7.975667 27.100557 -5.297284 5.5688605 5.354125 -6.860614 -19.453808 10.850252 15.808746 5.2793055 -30.620605 -18.429579 7.8166003 -9.59987 -19.109512 -5.50336 -4.7759914 34.56579 -32.95647 -13.290815 -19.498892 8.865006 21.467716 -21.294582 5.129694 22.020405 13.71863 32.7515 18.395483 -0.954936 -27.55167 -5.9385457 23.231865 -43.324066 51.23659 46.431183 -9.610536 22.662432 42.88603 7.6351805 -34.96448 39.677807 41.047123 -7.9754524 -6.1928453 -4.6754923 61.141075 8.551895 -7.2270236 -14.558905 15.355441 33.55775 45.42327 -48.011868 -15.120021 36.728455 -36.446514 2.8567853 18.037663 -0.6115235 -20.489073 13.017705 -7.5920887 1.0461242 42.18742 23.021776 41.098885 -20.300676 -53.29037 -1.4083066 -26.842623 -29.677364 10.444764 -34.048153 62.57417 20.627558 -27.48638 -0.3763172 -11.929454 22.131636 17.835493 2.0513632 -2.500798 -16.418514 48.64428 46.35234 -49.604713 -48.028645 25.932026 -5.81222 -27.119947 20.426645 28.976435 14.034121 -6.197704 0.10082592 13.50266 27.138708 40.384056 30.323156 11.798099 -18.628185 -18.00587 8.381598 16.933214 16.630135 9.418842 -5.3096294 -17.67136 -18.919868 14.345987 31.46393 -1.4701416 -9.502305 19.918375 19.503021 17.11116 28.594011 9.106429 0.8771898 -0.62032115 -11.154659 13.146882 19.606373 -35.487484 -9.651637 15.27492 1.2340829 8.546532 12.122629 -23.479712 13.1081295 -38.385128 -2.4336772 -13.783884 13.181138 -29.05559 22.188404 -4.966347 5.762293 -33.71609 -13.656442 11.430768 16.902422 26.770288 2.132924 -9.28189 1.2163891 13.580554 -0.7351711 -10.416516 -4.1162047 12.248847 -17.321 0.45276862 -6.0123096 -23.676374 11.916793 41.40035 16.84815 -2.1547854 17.682817 -13.278573 7.519812 36.39358 -24.687944 5.673937 -10.595952 0.8889039 -30.293427 -7.7428107 2.2779918 4.290684 -1.6792225 14.859196 17.781122 35.836987 -15.153204 -11.261095 4.8882027 14.046879 22.316149 42.93305 -2.8016014 -12.273374 -5.552882 -12.334647 -2.9822118 -26.23833 -3.1819785 -0.9420032 8.302944 33.403664 -9.175149 -2.3012276 0.7611176 25.002705 -8.87416 46.295555 -12.572641 36.658188 -11.652803 -6.1849637 -44.101524 8.208834 -2.7952914 23.214935 20.889898	Gly-Chg-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
68018336	-3.7099228 10.043721 -4.3709526 -5.1315765 2.8475997 -7.2437477 -16.707956 -0.091302395 -4.463204 3.7219553 12.897914 -7.6201158 1.2644187 12.751955 2.2338507 -0.97230494 7.788629 -1.0993959 -19.251795 9.822682 -10.008692 -2.33269 3.70969 -11.216057 -6.128115 -2.5118458 0.22951674 12.869063 -0.27376077 -4.880554 -3.261205 0.1516015 6.691859 11.184153 0.34983057 8.672833 8.949426 4.8385596 1.5904505 -2.8177142 -4.649908 2.4189708 -0.35024327 -8.302531 -5.531967 -8.66875 10.896647 -9.966494 -0.45662713 4.94112 11.126118 3.736052 9.646678 3.9037166 0.70156157 3.574047 -3.70909 -8.082974 -9.707249 -3.2041974 1.606912 0.1614613 -0.15450208 5.776598 -1.6595201 1.6134738 2.8172243 2.6041975 2.4974494 5.9401784 -0.051619753 7.660707 -4.9347672 1.3725574 -6.44394 0.03041114 -6.3333464 9.4211 13.160239 9.595661 4.683892 -5.893766 1.1247885 -0.32895204 0.30647057 -4.1172657 -1.4870361 0.25436887 15.533099 -1.3425833 -8.150107 -11.52405 3.6078253 4.660191 1.5620346 3.1592839 2.7984853 -0.31755722 -7.7754173 3.399888 2.4773726 -5.092394 -6.8464503 -5.3743453 0.14199674 4.2125564 1.2928447 -4.4867716 1.571318 8.072858 -6.4948983 -6.97839 -8.53138 -5.754939 4.0076313 -5.965704 0.9132279 5.405253 -0.3054906 6.081954 8.261398 -8.994309 -7.911038 -4.569845 9.858974 -10.353434 14.611757 7.0627637 -0.5530234 6.7172637 9.312156 -4.7871246 -16.113497 11.099549 11.07057 7.728445 -3.589043 -6.185789 5.8156624 7.646039 -2.9780855 -0.6543225 -1.0579748 6.4299173 13.114274 -18.87251 -6.518325 7.362452 -12.553542 3.1284075 9.085679 -7.2549233 -13.190979 6.191024 -0.7889323 -0.78300774 7.9013743 4.11369 2.152494 -10.521981 -3.3490958 -2.7451062 -8.211131 -2.7498538 4.559985 -7.0317574 18.755775 6.618939 -7.715101 -3.7246363 -1.5148238 -1.9197706 13.569424 -2.4125493 9.680505 -9.519691 9.672766 -0.7128337 -5.529737 1.1735563 12.611766 1.5572088 -3.8740108 -4.1210523 10.574891 0.6773708 -13.782334 6.252512 0.6971095 1.7162695 14.949145 -0.34877032 -0.78526837 -8.381848 -4.590915 -3.7070518 3.8694777 -5.7658863 -1.5487326 0.92974365 3.1383932 -8.739689 3.7172022 5.28148 -0.8151253 3.2255073 -3.7309942 -2.995145 11.461677 4.187072 -7.051039 11.462973 5.794863 4.7950606 9.718927 5.313658 -6.2516646 5.9066963 -4.6142535 -1.428487 8.670776 -13.599773 -11.810996 -4.5656238 -11.742147 1.0038147 9.571608 -6.9285703 5.336872 -4.1857114 5.139199 18.475939 2.9019487 -7.3608828 -2.1709545 5.338109 -0.68240225 2.0017827 0.9587883 1.4000806 2.284011 -5.3765335 -2.5305784 3.7657526 -2.7833068 -2.3348794 9.106714 2.7873003 -8.5864525 2.5621216 1.8166516 9.78222 12.255689 -4.127129 -11.459568 0.059267525 5.5181227 -7.5130854 3.1974673 -8.870737 -3.0396724 -1.8639181 -8.340646 4.7538643 -8.893631 -3.3752747 -2.6380339 3.3080003 1.4871691 4.775635 4.016035 -3.8105578 7.5205693 11.218758 19.98408 -10.33156 4.600516 5.730753 -0.197364 -0.93629986 -15.851164 -6.767791 -11.515271 10.089105 6.035277 0.2502366 5.776723 -6.7558594 3.1530042 -3.2304835 5.3493285 5.5875387 8.907448 -7.304879 6.7719502 -6.5975795 1.3791308 10.056623 -0.06945765 7.242823	Pyriminostrobin is a member of the class of pyrimidines that is pyrimidine which is substituted at positions 2, 4, and 6 by 2,4-dichloroanilino, trifluoromethyl, and {2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzyl}oxy groups, respectively. An acaricide used for the control of mites on citrus and cotton crops. It has a role as an acaricide. It is a member of pyrimidines, a dichlorobenzene, an enol ether, an organofluorine compound, an aromatic ether, a secondary amino compound, a methyl ester and a substituted aniline.
54693535	0.46433267 3.837717 -0.6337289 -2.59626 -0.70802116 -5.490358 -4.5887775 1.8569814 -3.1300888 2.5447817 5.59784 -3.7000556 1.7514491 2.68603 2.183224 -1.8746 1.7572606 0.12914953 -5.658099 2.764079 -2.4608352 -2.3178544 0.04929909 -4.891086 -1.5474797 -0.29730543 1.3915304 5.065792 -1.8957202 -3.6535413 -1.8780768 -1.0105968 1.364623 1.5066228 2.073031 3.5708852 2.2193117 1.7363925 0.7610904 1.8464286 -1.6234659 0.6355854 0.32948554 -2.1974843 -0.84674543 0.6974687 2.9959285 -1.9095926 -1.4283206 -0.116880886 3.8985312 0.5711234 0.31178558 1.8416742 -0.9884392 -0.597432 -2.6307182 -1.1767194 -1.3655633 -0.22775812 0.040291198 0.18700083 -0.6479937 0.46435058 -1.086057 2.2464933 0.2653797 1.0541648 0.13242598 -0.81711686 2.023972 1.4202534 -2.5089102 -0.41624838 -1.7804152 -1.7778025 -4.153441 3.6394615 3.7148466 4.3971963 0.63115 -2.8325865 0.07027588 0.8618397 -0.7670886 -1.5385877 -2.576816 -0.8641902 2.9333818 -1.0004522 -0.27335113 -2.7799911 0.97453904 0.37849084 -0.26602054 0.01557792 0.016975582 -1.3754549 -4.5606847 0.39546692 0.15502053 -2.4675815 -2.8775332 -1.7384554 0.68313 0.63211834 0.07167067 -1.6756225 1.7806312 -0.12344602 -0.49652985 -1.8149453 -3.230418 -3.2757022 3.394115 -1.5531801 0.5390535 2.5807886 1.0440049 4.0466523 2.3758004 -1.4056518 -0.8062929 -1.5025514 4.059474 -3.907093 2.4733703 3.7398562 -0.97017634 0.1521366 1.8948762 -0.67555666 -4.8202863 0.7953739 3.4512398 2.5278718 -0.63408375 -4.574881 2.6727624 3.2698405 -0.017855093 0.8222996 -0.55192405 2.2414794 5.2994943 -5.4636955 -2.245783 1.8048792 -1.8829869 0.08744339 3.565753 -2.8526611 -5.9893136 1.0291283 0.17121601 -0.19325453 1.1660941 0.17735162 1.9848561 -3.5436637 -2.066167 0.7767664 0.08200495 -1.2499883 3.9942338 -1.44458 5.126721 3.2342525 -2.083846 -1.4107486 -0.1737834 1.788773 2.574597 -0.24536495 0.551337 -0.58729035 3.9238217 0.1326375 -2.2807014 -0.5297456 3.990781 -2.2113042 -5.2522197 -1.4782083 0.9787419 -0.016957283 -4.804919 0.8775318 -1.5742486 -0.4142037 3.8439438 0.7070218 1.0418873 -0.40416306 -1.9080218 0.52388334 4.349426 -1.0835357 0.39972132 -0.15419766 -0.03467822 -3.5019574 0.5593374 1.9463867 -0.06024298 -0.16796857 1.8597227 -2.5828993 4.105202 0.5367242 -0.8108226 4.135414 2.1132753 -0.44338447 3.983108 -0.7750143 -0.87086606 -0.41913325 0.8056947 -1.4115974 0.7808862 -1.2943436 -4.551029 0.11777719 -3.018741 1.7909355 2.2146628 -0.21881977 1.0572714 -1.1108217 1.2708637 4.7004194 1.2852068 -0.7440585 -1.7681756 -2.3043418 -2.0504198 -1.0962951 -0.96359456 -1.2282742 -0.6638612 -2.6418827 -1.8507913 0.048768196 0.50835997 -0.86352754 0.46520698 0.64637154 -2.2063925 1.6389104 1.4303769 3.1229665 1.0241289 -0.15637764 -2.0261059 -1.5681553 3.323176 -1.7478591 -0.006082535 -3.817229 0.32828662 -3.0920484 -3.0314598 0.28611475 -3.6480644 0.53343785 1.4226713 0.44789603 0.55247325 0.8104826 0.79047 -0.8298265 1.9282687 5.0889764 2.6455824 -0.1098001 1.5908984 2.7965336 -0.260567 -0.8291496 -4.8550177 -1.1857338 -1.6767682 3.0400717 1.2957809 -1.0480438 2.6435137 -0.5242388 2.0489411 1.6721362 1.4770006 0.6441331 1.5941782 -1.3477451 1.1934114 -1.4773239 0.8942529 1.0587533 2.2767808 2.7979643	2-coumarate is a coumarate that is the conjugate base of 2-coumaric acid. It has a role as a plant metabolite. It is a conjugate base of a 2-coumaric acid.
21158881	-2.7881064 7.835204 -1.2192726 -5.8554363 2.3765106 -6.4676747 -7.515023 3.810877 -8.500047 2.0580468 6.9211407 -6.7435923 1.4091425 3.748354 2.560358 -1.8995434 -1.3076296 -0.5125457 -10.006985 4.709405 -7.9211183 -2.7777915 -1.3885937 -7.721149 -0.97646475 1.1528366 0.845311 7.0151286 -2.3385065 -6.3613076 0.41927528 -3.5060456 0.9426222 3.939923 1.0645157 6.2093186 1.6308315 3.1477914 -1.3863955 1.9877685 -4.2164197 0.36613 0.51616526 -3.6565475 -5.1771507 -3.478906 6.888054 -1.701694 -2.0387914 6.2641683 7.0659275 2.321795 2.495033 1.613793 -1.2510931 -2.515476 2.4653053 -1.902634 -4.4381247 -2.0449262 -1.2331642 -1.4406683 4.0983634 3.4112449 -0.7900077 3.6152534 1.2135339 0.029513553 -2.474965 2.074946 -0.7368452 5.648498 -4.8587236 2.0900035 -4.00093 0.7156758 -3.2610612 5.403978 4.2252045 8.478593 -1.5661025 -2.7515213 0.9097794 2.3632915 -0.45832092 -4.704103 3.100007 -1.1242106 10.383519 -0.8777141 -2.481289 -7.3179464 -1.7230161 2.4669123 1.7333891 3.4886637 -1.1274828 -0.035965294 -7.217452 2.3563764 0.1845809 -1.5494866 -5.0454617 -4.081169 4.005363 -1.1514521 -1.0618325 -1.9921348 0.73461556 3.223799 -5.0482006 -7.639888 -7.206415 -1.6563252 5.82533 -4.3247232 3.246195 3.3271492 -0.26086158 5.99818 0.73838353 -0.15187718 -7.0109015 -0.110771045 7.1419477 -6.8091574 5.8120794 9.054372 -1.0028884 1.0548517 8.464999 0.21261016 -7.1862655 3.9095378 4.570103 -0.49805132 -6.2068257 -6.038891 4.759281 1.2597954 -2.5284584 -0.9177464 0.95309037 4.8502207 10.926065 -10.108604 -1.6785179 4.223386 -7.91158 2.3665223 9.264024 -5.0873423 -11.225205 4.311879 -2.1785526 -0.22744943 4.9046392 1.661294 2.1424878 -8.159882 -1.7599047 -1.959283 -5.342875 -4.990507 6.2104487 -2.6231596 11.617784 4.0505996 -1.4644084 -3.1863084 -2.8650792 -0.11391449 6.1382537 -1.5389031 2.7166035 -4.7377996 7.7072415 2.0844085 -10.688148 -6.106279 7.5741663 -1.1786561 -5.2170105 0.73984206 5.930885 3.456946 -4.299699 2.5469792 -0.008099437 2.4576325 8.012499 0.4059841 -1.1311123 -4.876553 -4.0181165 -0.45749795 3.191879 2.109227 1.1544667 -1.8223345 0.55941564 -8.725355 3.311811 3.26878 1.931984 -0.30436152 0.17306878 -1.2140526 5.9626994 2.4732752 0.42356592 5.945976 1.7858015 1.8963755 3.027528 3.6465485 -5.164769 3.997277 0.25144276 -2.365258 3.6434085 -8.045278 -5.5378385 -1.6800014 -10.567711 1.3928248 4.8979225 -1.3440626 -2.1520464 0.9855447 -0.05462441 9.117032 -0.91016096 -2.3841937 0.61210793 -0.0658564 -0.54063255 0.9113489 0.9008697 -0.71861655 0.8379899 -2.4805326 -0.22358084 -1.4954053 2.5439148 -1.9084398 0.5028132 -1.9508159 -5.5195312 4.710509 3.7280273 7.2895007 5.2431617 1.7577966 -5.6811523 -1.1522152 5.1622977 -4.203606 0.8017596 -3.6288664 0.5984421 -2.1721349 -4.696182 2.7538166 -3.2522137 0.10560953 0.7304761 1.9972976 4.3521204 2.8791618 1.2326542 -1.5527546 -1.0743076 4.052267 12.682906 -3.8700078 2.8943887 3.8311589 1.6802664 0.34049758 -6.8743486 -7.819581 -3.70323 7.885528 8.474712 -1.503843 3.0087154 1.3688247 5.4490814 -1.8876148 4.6421633 0.17925403 7.4029875 -6.3670278 0.8417512 -7.2015047 -0.47514808 2.1614866 0.38588896 3.7560728	2-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol is an optically active tetramine epitope consisting of three separate amino substituents attached to a central carbon. It has a role as an epitope. It is a tetramine and an aldehyde hydrate.
30751	1.2253944 10.959177 -0.7638776 -0.37442285 3.5457928 -13.02882 -4.3640404 6.011304 6.6255207 5.270533 5.2887964 -9.911193 -4.018631 10.741439 2.7222068 -3.0240052 3.1816387 -2.4313374 -18.95528 7.60925 -7.480318 -7.6764293 -11.140658 -3.4164982 -8.720025 1.0117736 -2.0453553 4.943335 1.5167905 -6.062234 1.6019859 3.0353189 3.2504966 5.436819 11.046092 0.24156855 1.8195429 5.8451324 3.408774 -5.1829767 -6.1961846 2.9549277 -2.5004475 -2.4467628 -7.2538548 -0.13368198 3.3750727 0.37557307 0.7880437 5.6489344 7.7587833 -1.4541167 4.9318633 4.8047266 6.962482 -0.9782976 -1.7879629 -2.3217902 -5.238642 -4.929875 2.0339193 -3.9608316 4.2051105 4.568576 -4.659688 -0.2013174 1.3739973 2.1202714 1.112862 1.575898 0.1616311 2.0058944 -8.522228 1.8906701 -0.9391774 0.8561696 -7.5251064 8.427217 2.7928588 3.173194 -1.3709375 -5.4120517 0.24147359 3.354949 -0.98450816 -0.3685174 7.259851 2.7856045 6.4130054 -6.222783 -3.6724017 -4.5644364 2.5445733 -1.7925302 -2.3695738 -0.7176175 5.9395804 -0.95676947 0.34824672 -0.43829995 3.682948 0.23888531 -8.993744 -0.03077855 3.5790682 -0.1618253 4.044431 1.4005591 2.056467 6.8985157 -6.4134808 0.02435249 -1.5735687 -3.298498 10.35284 -4.4337506 -0.5851012 1.2243257 8.945343 6.204577 9.171913 -1.6425024 -15.192727 -0.55497676 6.201098 -8.47153 15.643617 6.357585 -4.0492973 7.95376 3.4010682 2.199163 -10.389752 9.020015 17.533772 2.6122181 5.543507 -1.5914637 10.857491 9.36806 -0.092212126 -1.7540804 2.8741093 6.7733335 13.117674 -5.740261 -5.736125 13.182566 -11.867615 2.167433 9.8116045 -0.057377018 -14.037334 0.75253487 -3.4213324 3.6385663 12.655526 8.688038 8.881075 -6.156329 -4.488606 -1.6437322 -11.205284 -2.7245016 2.4628284 -7.8357444 19.901073 3.654769 -3.8697007 -1.5301855 3.3764544 0.1638791 10.362019 -4.7637143 2.6286743 -1.7004864 7.1084185 0.8590313 4.0959873 3.4904423 -2.0663028 -0.3714396 -1.5864924 -4.2350097 8.435464 -2.1665304 -0.38795924 -3.167479 0.8508932 -3.8527932 10.434759 1.3271209 0.07612477 -1.1565877 -2.4676642 3.4758146 -0.9740218 -4.3263345 -1.775962 -0.6379965 1.0117805 -4.1869555 5.549485 7.3548317 3.088959 2.6749065 -0.3191864 -4.608672 6.306638 6.1804276 1.8882064 4.263478 -0.8008636 6.009331 0.8055316 7.659487 0.9526887 5.7476764 1.4780878 -2.9848154 -1.116271 -13.451228 -3.5224643 2.819411 -6.017662 -7.230683 -2.6661036 -4.137037 4.198922 -3.1778755 -0.12022787 6.090162 0.28451765 0.124931425 -2.741363 1.2417382 7.6439886 0.22032303 -1.1526256 -3.0603373 0.66645044 -5.8503222 -4.7082534 0.8776177 4.8742094 -0.5353377 1.1105381 -3.2772224 -1.0503037 -2.6923099 4.5224214 4.6786833 3.1321175 1.5164344 1.0289813 6.8665338 -1.0711378 -12.17519 -3.0747488 -2.323077 -4.668758 -2.4119222 -1.5871358 3.9010296 -0.26960158 -2.767504 2.5124655 1.3081632 0.9151025 0.32668203 1.1311139 4.6812725 4.7772408 -2.3745158 12.90672 3.082536 3.2591128 -6.1806254 -0.13602278 1.9603326 2.960146 -5.3469844 -1.4577465 0.7395674 3.6519325 -7.527269 -1.2370337 -5.0767756 2.857761 -3.2333994 2.2771146 -3.1924987 8.524634 -3.5934865 1.6172184 -6.9747415 -2.1337056 2.499991 0.53046286 2.7023973	Fludarabine phosphate is a purine arabinonucleoside monophosphate having 2-fluoroadenine as the nucleobase. A prodrug, it is rapidly dephosphorylated to 2-fluoro-ara-A and then phosphorylated intracellularly by deoxycytidine kinase to the active triphosphate, 2-fluoro-ara-ATP. Once incorporated into DNA, 2-fluoro-ara-ATP functions as a DNA chain terminator. It is used for the treatment of adult patients with B-cell chronic lymphocytic leukemia (CLL) who have not responded to, or whose disease has progressed during, treatment with at least one standard alkylating-agent containing regimenas. It has a role as an antimetabolite, an antineoplastic agent, an immunosuppressive agent, an antiviral agent, a prodrug and a DNA synthesis inhibitor. It is an organofluorine compound, a nucleoside analogue and a purine arabinonucleoside monophosphate. It derives from a 2-fluoroadenine.
126843457	-2.204968 10.407322 5.619167 -0.29722518 2.9044492 -24.962704 1.1874456 0.047204018 14.915971 5.0378613 -1.7148955 -7.229134 -13.370325 9.870506 5.6533885 -3.3290567 6.549703 -9.743822 -31.59557 14.258248 -7.2753143 -17.657442 -14.081588 -7.2189612 -12.154545 3.6732209 1.5131916 7.652877 1.6582906 -6.8564167 2.7662652 -1.7517685 4.017616 11.077331 22.451567 -0.57397944 -6.9479775 13.702303 2.0729897 -0.17566895 -14.619613 2.7990682 -3.0667653 1.8731307 -4.553683 0.6563244 -1.5699866 9.292964 -0.707015 26.684338 7.696699 -3.82892 11.94232 0.31011358 17.525808 0.18995354 -3.9449668 10.421329 -4.4431357 -3.9332902 3.1894534 -9.299722 1.8520622 7.396947 -6.3738174 -1.0944575 4.241932 4.9715853 -2.0617757 -9.227196 0.8475073 6.7384343 -10.690962 6.2919416 0.29246822 -7.7217283 -19.735775 15.819101 -2.116743 3.532267 -10.520481 -8.851374 -5.9522753 3.6501317 6.2721715 -1.8107742 11.975836 4.1718636 11.061874 -5.2926807 -1.2288436 -0.70405895 -1.2874094 2.1481328 -1.9778476 -7.6618004 9.493822 3.8327253 0.7904589 -2.8037093 11.771746 0.43155825 -16.244816 -0.47055215 11.356213 5.922241 0.88462055 2.498815 2.8034208 5.7963037 -9.200579 7.8980355 5.4802246 -3.3189664 19.09134 -12.189517 -5.9011097 5.333964 12.910936 10.34996 13.088016 4.730831 -17.014896 -3.8612459 6.1457524 -25.758926 19.530573 9.856483 -15.430951 10.260115 0.8995801 2.9813826 -12.928517 19.723827 27.139423 6.663093 7.323331 -3.447442 18.809969 16.824469 -11.73711 1.0317432 5.5826826 5.182314 28.26454 -9.347548 -11.391026 21.64119 -17.530867 4.295651 13.448832 5.7627635 -10.626712 4.1301966 -2.2224252 9.935082 23.959608 13.433818 24.669737 -5.4226823 -22.228806 1.1713006 -10.792967 -1.3921777 8.388446 -3.2251146 36.34815 8.797379 -11.572412 0.5912688 10.331763 13.850876 10.11673 -5.1864605 -3.5840478 0.8880322 16.205618 14.343259 -4.984048 -3.4958165 -13.4732485 2.9179544 -12.499213 -1.2054241 3.1356716 -4.0630817 5.7038274 -11.031974 4.149889 -1.3445784 9.173765 7.93348 1.9593388 8.466209 -0.22884932 10.24011 1.1431301 2.1418858 2.9814622 2.510724 0.8848194 -1.9486586 7.763334 16.855875 7.4251065 -2.0744894 -5.2502007 1.113156 -1.4405574 10.822474 1.8741491 -3.2543433 -10.355408 -6.717903 -6.989314 10.4223995 -3.0212753 0.6255687 6.0453825 -8.561477 -3.3234568 -2.7160523 0.44162166 12.141186 -6.363393 -13.301505 -13.109167 2.4842155 6.466891 4.894727 0.49095172 3.5465398 3.617531 2.545685 -3.5049505 2.041545 16.32727 -0.30040735 -16.846321 -7.1987734 -4.5030656 -2.9434946 -0.41323134 -1.7392731 12.04059 3.1941621 1.5590107 -8.921768 -2.2749727 -1.8093553 4.4254136 3.8658667 -7.895214 6.947536 9.586365 10.351771 0.031445026 -20.811338 -8.840946 4.235001 -9.07342 -8.32531 3.8443012 -1.4805658 4.644289 -6.474464 10.028534 5.5857654 11.303842 -2.1552727 -0.07788122 2.228969 1.356896 -0.030973688 20.385382 19.532827 -1.3233339 -9.866699 8.485217 7.7448425 2.3846946 -6.2059274 1.2379419 -1.5158223 13.827558 -11.618437 -7.20381 -5.462838 15.223857 4.4006524 4.955481 -6.07801 22.148218 -1.4708148 7.060332 -17.878204 -2.4638038 -4.572194 9.832848 5.469294	Beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-GalpOCH2CH2NH2 is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is a trisaccharide derivative and an alpha-D-galactoside.
3083438	-3.0788705 4.327579 -3.198461 -1.5748314 -4.2740245 -4.588918 -5.6912103 -0.06754291 -0.6787752 5.239123 6.428266 -6.471713 2.2005374 13.517003 5.075156 0.35633448 8.154768 -0.97811747 -13.271834 6.162183 -2.5319042 -6.222071 -2.063309 -4.2533517 -2.7925496 -1.2484915 -1.0648108 10.108363 -1.8346095 -3.7834768 1.0223302 -3.1476283 1.34937 6.090392 5.09262 1.7535899 -1.0992634 4.9099665 -1.4586344 -1.9465353 -1.3607343 2.6680377 1.8733222 -5.720808 1.0297073 -7.994829 4.1173344 -4.3206787 -0.17113493 6.2993407 7.061473 -3.4267864 5.440805 3.6873856 1.1748594 3.8571827 -6.3785143 -1.1432903 -3.34411 -1.435762 -1.534601 -1.6465961 -5.1770926 8.555754 -0.53496903 -2.3273032 3.1166837 2.884776 2.1948252 1.3828415 0.42064878 1.4934473 -3.1954837 1.6718469 0.0034510046 -3.3791554 -8.687725 10.016001 7.1229467 8.727411 -1.8500087 -2.4540172 1.2322276 2.929855 1.0671995 -1.9990195 -0.17145762 -4.6339912 10.926217 -4.416128 -2.4922373 -0.61565536 1.2470034 0.9413882 -0.37943077 2.385928 3.3531237 0.8781233 -1.9388695 -1.8185773 2.2897022 -7.0187516 -8.568033 -1.3994011 4.9699626 3.2843895 0.7907795 -7.324077 0.26146916 2.5842845 -3.7851217 -2.0015695 -4.886872 -2.681321 4.7710814 -2.7108057 1.3849843 -1.4913851 3.3413906 4.652192 2.869694 0.3331936 -3.6217608 -1.6486278 7.191417 -10.062538 6.3700204 2.6813314 -3.9240954 3.7807896 4.2592916 -1.4551897 -8.631199 2.3500743 10.398493 3.7455952 1.1073769 -0.43765354 5.719155 8.413725 -4.546728 -0.97273946 -3.3042898 3.025464 9.081689 -6.5090814 -3.1669104 2.919344 -7.9973044 1.850808 4.324672 -1.901718 -14.382547 4.500445 -0.38595343 0.9339902 5.8416247 2.965235 3.399575 -7.5585055 -5.3443627 3.2155004 -1.9741713 -1.9586089 5.189483 -2.4123962 10.070436 6.712683 -6.208684 -3.4502103 0.6663088 3.5905914 3.580737 -1.8216277 0.17695475 -3.3082094 4.401299 2.8587148 -2.4655457 2.643324 2.468163 0.12901624 -6.8073397 -3.7190852 4.614751 -4.09108 -8.602968 3.1961074 1.4754796 1.0315173 3.9288697 1.2114508 1.722806 -0.29682782 -1.5525702 0.58832073 5.9293213 -2.5197096 1.7850039 1.4256 1.2705507 -6.9458227 3.6211076 5.762612 0.4832624 -0.41980955 -0.59988487 -3.1706104 4.3528743 3.3280282 -0.8996804 5.510158 1.1724621 -4.3247175 3.3059282 1.1065675 -1.4619575 3.0269043 1.6402606 -1.6918168 3.072285 -6.267784 -3.055811 3.0231252 -8.994233 -2.678656 2.873706 -1.9129716 0.42418832 -2.754399 4.2935944 6.938869 4.4516034 -4.4496927 -1.4360087 0.67728156 -0.7301811 -0.4929643 -2.3359516 -4.8747725 -1.54505 -4.2574234 -2.8792634 -1.6910278 -0.3938808 -2.1401837 2.555993 -0.9345814 -2.2978513 -1.667394 1.715267 5.298647 1.207438 1.7281395 -0.684829 0.56577194 3.812759 -7.0076966 0.18281664 -2.2352085 -3.377324 -4.073553 -6.256344 -0.6194329 -6.9137707 -0.42906907 1.165909 0.88114554 1.3946818 2.8472044 1.1426109 -4.7603936 -0.18337537 8.553646 6.7711806 -3.3088217 3.8144982 7.318163 3.3635643 -2.8379202 -12.920149 -6.276844 -7.965953 7.0736384 5.4637856 -6.381682 -0.40816218 -0.21615785 7.8528504 2.4172654 0.86072946 -0.62253976 10.706748 -0.14268006 1.5312182 -5.46591 3.6268036 -2.1883364 0.89945155 7.5902767	Kadsurenin K is a neolignan with formula C20H22O5, originally isolated from Piper kadsura. It has a role as a platelet-activating factor receptor antagonist and a plant metabolite. It is a bridged compound, a carbobicyclic compound, a cyclic ketone, an enone, a neolignan and a member of guaiacols.
45357356	0.36277428 6.4988093 1.2932622 -4.997866 -3.8709104 -8.575993 -5.13158 3.439305 -4.0991364 6.7561383 6.0161843 -4.974784 -0.42889965 3.9595172 1.6118065 -3.3435326 5.781682 0.89973515 -8.51272 5.6585855 -7.3571606 -2.598431 -4.702542 -9.504255 -2.0720649 0.27229562 1.05834 8.745621 -3.633909 -4.911964 -2.4721978 -2.9436789 3.1402168 6.1244035 3.1506236 4.4216704 3.7396305 4.4134717 -0.29479983 4.0609007 -6.1469727 -0.39771497 4.854898 -1.821664 -3.7072794 0.7687259 7.0563316 -2.0135977 -4.047501 3.6063142 8.203281 -0.013630249 4.6274514 2.1501899 -0.11663517 1.9601458 -2.2206893 -2.7847154 -5.084293 -1.581713 2.6844478 -2.3303921 0.49836418 3.5829124 -1.8747088 1.7085116 -0.8970074 -0.36137342 0.13310874 1.1745892 0.15774682 6.2145085 -4.6279006 -0.29083532 -2.9516108 -2.955404 -3.1527963 5.378585 4.2405133 4.9295325 -0.2230793 -6.2164173 1.3306085 1.7304265 1.2470839 -3.9780025 4.1333675 1.7261492 7.5678935 -0.5529497 -0.9757936 -4.939793 -0.717696 2.5567276 -1.876603 2.5045304 -0.033139333 0.12912504 -6.921785 0.51006347 1.2986174 -2.6673334 -6.226162 -2.6601067 2.5041094 0.5109924 -1.2023852 -0.9761101 1.443313 5.8265605 -2.3154776 -3.3191533 -3.3866224 -3.3250585 7.9255443 -4.852071 2.4190264 0.9383282 1.6592206 5.9033737 1.986001 -1.8411695 -7.5724607 -1.8005879 4.9037857 -7.4024215 7.18271 6.4580455 0.9534737 4.5027885 5.8395905 -0.48220256 -10.832505 4.732814 8.014559 3.8592088 1.1635247 -2.4082413 7.6944685 4.0130596 -5.8120346 0.29235625 3.9657023 6.8973784 12.024491 -8.314622 -4.142085 7.687251 -6.0607195 4.5054755 7.140569 -4.4483104 -9.50388 0.81624705 -1.9902762 1.5106027 6.67943 2.9644945 5.268341 -5.0317926 -4.6884212 -1.141473 -7.141892 -3.625502 1.4607091 -5.3242035 14.341119 4.710203 -5.5528874 -1.1258568 -0.2519487 -0.5825848 6.802107 -1.5680995 3.1185052 -3.9356985 6.4066463 4.469445 -5.377097 -1.2016212 7.0998034 -0.73216647 -5.1366863 0.5537487 3.1457508 -1.9347804 -4.999795 3.2050996 -0.63613296 1.438002 9.816198 1.7488463 0.74367046 -0.907562 -5.5859175 2.7525136 5.003865 -0.41740227 0.40575284 0.85009974 -0.6495743 -7.3173065 3.7676857 6.499698 0.22361873 0.6712082 2.6792216 -1.6106651 4.713955 6.3718224 1.2540607 6.317423 1.4877385 0.71261084 6.58273 1.6925294 -5.2905197 1.6149613 1.7351309 -0.88031024 4.9760203 -6.5405684 -6.266582 -0.7114733 -9.489915 -3.0302892 2.8826373 -0.11510842 0.38481903 -0.8923224 0.716124 7.353537 0.7864791 -1.2468417 -0.5025015 0.5689985 0.07227935 0.7944493 -0.5042398 -0.73218656 1.9243138 -5.065401 -4.9614453 -0.51602954 -1.3423688 -2.8461149 2.3237207 2.73942 -7.014044 3.4663224 7.1183686 8.198318 4.854678 1.4775496 -3.4913876 0.70693177 4.8762517 -7.825153 0.22603932 -5.470977 -3.0801463 -3.2654479 -4.5999184 0.93171835 -5.022962 -3.1781452 0.7909687 1.0989865 5.192134 1.7768712 0.023550075 1.0915613 2.1450787 7.7528124 11.72921 -2.6721652 0.80953574 1.9006423 -4.018222 -0.99376917 -7.3210974 -5.234691 -7.1650395 1.6708193 5.5568733 -5.7180977 0.38226748 0.015675433 6.282421 1.3632362 6.240708 -0.80101806 9.870257 -3.975415 1.1205792 -8.301686 1.049208 1.8352664 6.3781633 4.759253	Ketorolac tromethamine is an organoammonium salt resulting from the mixture of equimolar amounts of ketorolac and tromethamine (tris). It has potent non-sedating analgesic and moderate anti-inflammatory effects. It is used in the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has a role as an analgesic, a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains a ketorolac(1-) and a member of Htris.
32051	0.10849713 0.04372617 -0.007818768 0.02545945 0.07468499 0.034704942 0.07959241 0.044211373 -0.13374971 0.24063621 0.26576212 -0.11242425 0.10182355 -0.19119607 0.08513497 -0.20465611 -0.070255175 -0.031975437 0.0072263437 0.11664062 -0.080190666 0.07225103 -0.1080119 0.049650535 -0.0033770185 0.06751961 0.017420327 -0.13999334 -0.064727284 -0.16997385 -0.044331223 0.07522536 -0.09602866 0.10849547 0.022641713 -0.019922048 -0.019643547 0.14454058 0.025948351 0.12947462 -0.066968195 -0.022992058 -0.0999959 0.08256644 0.020665467 0.11770493 0.18000397 -0.17320453 -0.30088335 -0.09483798 0.177906 0.019651437 0.1340114 0.11076397 0.13415538 0.0026750483 0.009635686 0.06421636 -0.12957323 0.046565685 0.22775847 -0.035929456 0.048674453 0.03556298 -0.081010826 0.10893014 -0.020559618 0.045952372 -0.06436177 -0.039472982 -0.038528185 -0.07802714 -0.3298903 0.006378429 -0.06737964 -0.060831256 -0.013792012 -0.1964791 0.22530048 0.14747688 0.09775582 0.011058195 -0.1604123 0.1369141 -0.08320189 -0.037151072 0.04886012 0.10699113 7.816988e-05 0.15702876 -0.016346596 0.05722451 -0.1277095 0.12821728 -0.13159543 0.06335451 0.1450378 -0.12209942 0.074522875 0.071690224 0.061616473 0.017588373 -0.111771986 0.0852723 -0.026000595 -0.03175202 0.08224458 -0.038636476 -0.02027426 0.13437389 -0.20466155 0.10618375 -0.08987959 -0.012742746 0.005987888 0.045363683 0.03262005 -0.0013044776 -0.13794601 0.13309969 0.20724328 -0.15126814 -0.05266673 -0.07045425 0.18148726 -0.108035885 0.20853351 -0.025253454 0.06585427 0.21692306 0.15678479 -0.111841954 -0.05583318 0.13648051 -0.039960437 -0.1543988 0.1247231 -0.18982859 0.024156407 0.019851083 -0.13733397 -0.0063609453 0.10857191 -0.03661662 0.08529417 0.06122597 -0.041095078 0.14975157 -0.057871647 0.03878468 0.029314414 -0.07484518 -0.07306684 -0.031908214 0.026483888 -0.14935319 0.036512326 -0.046107452 0.0063864165 0.017037705 0.020561047 -0.07764912 -0.24660073 0.17893033 0.18690895 -0.04189211 0.12011494 0.1437648 -0.11826896 -0.10166271 0.033789717 -0.055337153 0.07619539 0.041284095 0.061295334 -0.02307445 0.19001935 0.07678154 -0.10406293 -0.044745103 0.026380004 0.06637062 0.08930778 -0.05284606 -0.029029103 0.013195376 -0.098643504 0.11248724 0.019338746 -0.12150298 0.17065999 0.06976475 -0.036167048 0.03202172 -0.0769611 0.031921472 0.15862617 0.01114992 0.063999586 0.028003868 -0.04715695 -0.2638485 0.13619043 0.19401781 -0.019306611 -0.046264715 0.016369997 0.09812629 0.08172843 0.14792475 -0.16469134 0.20880671 0.180306 0.10370089 0.17341848 0.017830515 -0.12334388 0.0999739 -0.028576499 -0.04676871 0.038153578 -0.16509598 -0.062564954 -0.059288707 -0.123685054 -0.037953906 0.15879324 -0.10581384 0.15303123 0.02503614 0.06749252 0.19640599 -0.051529653 0.015848557 -0.005343387 0.102427706 -0.04634393 0.004275742 0.032796517 0.052379232 0.20900482 -0.09458812 -0.019812936 -0.033120718 -0.12266654 -0.04503732 0.17869556 0.037044913 -0.15547192 0.09570087 0.028631466 0.09821955 0.20857832 0.13048133 -0.10036395 0.06755339 0.09993955 -0.12799408 0.076901235 -0.05951442 0.09774464 -0.01733412 -0.052256666 -0.06653893 -0.0238409 -0.037286703 0.08169885 0.09648014 0.25755516 0.13328081 0.07973249 -0.015878513 0.20053028 0.14811741 0.19215418 -0.18559557 0.11160057 0.08931179 0.038932074 -0.019493468 0.010699513 -0.22638446 -0.22866054 0.037647977 0.2338307 -0.086853884 0.12417441 0.02696232 0.03331821 0.013607505 0.20205906 -0.12277617 0.034760498 -0.11238967 0.082241446 -0.09708246 -0.12507969 0.19396593 0.26923293 -0.07631623	Zinc(2+) is a divalent metal cation, a zinc cation and a monoatomic dication. It has a role as a human metabolite and a cofactor.
14410	-7.9392686 -6.455383 -5.810382 -2.8986692 -3.5928907 -3.628076 1.8600706 9.467802 0.5933708 -2.5588841 -4.4319487 -7.883276 -3.534904 17.885006 5.7846465 1.4623821 6.17265 -2.93484 -20.60548 0.3338318 -13.069203 1.17384 1.0304015 -9.547623 -2.1142168 -3.230078 -8.935729 11.854097 3.442535 5.4960604 0.79702306 -0.533236 10.2355995 3.622186 4.119202 1.065278 -2.992916 0.43378466 1.993101 -7.9062934 1.228204 -10.589504 -12.70423 -13.5527935 1.0973324 -2.5597148 10.004153 -2.7607994 3.346958 5.929228 7.257374 -4.6946554 7.862001 18.764494 -2.0827088 0.01889404 -6.932645 -4.026603 -4.6046023 -5.1964884 -5.616643 4.871004 -1.0704225 -6.3781185 2.772446 2.3599067 4.738034 -6.43729 -1.4347839 12.049957 4.990507 -1.5646434 -3.5855129 1.845432 -6.563719 -4.577587 2.1551387 4.589611 24.516768 -0.89425695 0.2430031 -5.5009103 -4.991742 -0.6169597 2.0552235 -7.371176 3.4004936 -0.021358637 12.284832 -0.936863 2.5434475 -9.199611 -0.70052135 -9.952675 -2.464046 6.808114 1.8711724 -3.8568184 5.5437803 6.206342 7.628734 -3.357404 -11.454859 -7.5484524 1.1401594 5.343274 3.2174263 4.810395 3.462869 1.5692295 -9.267335 0.65450484 -3.8187943 -0.8509148 7.250486 -2.4612477 -2.101975 -1.5652944 14.751599 7.874089 5.137935 -4.3477044 -13.328517 -3.3151355 5.9748898 -9.100194 6.4919457 2.4153817 -8.123961 8.369466 3.7666583 -12.786311 -17.571133 2.3107162 15.739594 9.343156 6.4348116 -9.320221 8.945923 8.058664 -8.976558 -2.337794 -1.7816017 10.159417 10.179919 -2.4408355 -3.2181647 10.4615555 -11.894406 -4.7999115 1.737083 -7.5790987 -22.960855 1.351031 0.62126327 -2.422953 8.92791 -1.0761707 -8.353256 2.1566625 4.733703 -2.447968 -7.363961 -0.64812297 4.2452755 -5.0087433 2.9469702 4.237221 1.8079764 -3.379088 4.201236 4.2478585 14.581317 -15.550519 10.949604 -8.449869 2.3083072 -3.387944 -4.139419 6.1789923 2.593683 2.3313963 3.1436856 -7.044724 7.2543283 -4.034372 -8.537819 6.161386 1.9332731 0.8549769 6.994509 -3.6898353 0.4594002 1.1249697 -12.8499565 -1.7368221 2.194514 -7.94397 -1.0085204 0.31328368 5.157804 -9.269616 14.683812 1.1958953 0.9255333 -4.3547764 -9.161066 -4.664282 0.29489025 2.8414552 -17.413744 15.041515 1.0817683 8.160735 13.257151 -2.6128085 1.5675869 4.3519425 -0.8983679 2.1582778 8.338351 -15.772705 -3.3486187 3.931717 -6.0698137 -3.058173 12.348569 -13.7283325 10.832205 -10.941417 6.940582 5.398592 6.6307507 5.954194 1.6175443 -3.8407269 -2.1526794 2.984763 3.3249044 5.175835 7.54168 -17.10895 -3.3483748 4.4258003 4.378704 3.3009381 10.033581 2.6954103 -6.0928597 5.578229 0.073046595 4.0569105 17.702784 3.6701033 -7.157341 2.495376 4.620072 -19.342634 10.420797 -5.2100616 -2.6610055 0.2273068 -0.46739745 -0.9470529 -14.0115595 1.4886137 -3.8626015 3.6425452 4.370243 3.1562154 11.177361 -11.583656 4.425315 24.75562 19.062492 -5.0139427 5.8935795 7.818448 -5.529983 -7.317172 -15.488822 -13.674543 -21.959524 -2.2050521 4.692371 -10.469212 -0.7192551 -7.901708 5.2252984 -1.3086096 2.3459506 2.0489967 14.66708 -13.854051 6.420191 -6.3271294 4.989845 7.6004357 7.377274 -2.6806726	Decabromodiphenyl ether is a polybromodiphenyl ether that is diphenyl ether in which all of the hydrogens have been replaced by bromines. It has a role as a neurotoxin.
10909908	-1.4598889 1.0210013 -1.5775186 -0.48532364 1.2564517 -2.5081244 0.17412326 1.7181064 -1.9509859 1.4234874 1.3669279 -5.3220863 0.23366737 0.9917257 -0.81764114 -1.6611314 -0.6218263 -0.76921743 -5.4731855 2.046121 -3.6568499 -1.5879196 -1.5224298 -3.4806528 -0.9152521 2.624799 -0.9879111 0.7822329 -2.6485963 -2.9346297 -1.078398 -0.47200894 1.2921555 3.883266 1.9901458 0.98718965 -2.9650187 3.3245976 1.3344864 2.7834911 -0.49514243 -1.3352642 -2.477425 0.27109808 -4.780143 -0.07738132 -0.58302563 0.9876304 -1.7799053 2.2468727 1.2363316 0.8689049 0.98753023 2.2363327 2.4198942 0.34093893 0.48651353 0.18889187 -0.5658505 -2.3957176 -0.7264834 -2.499148 2.9630077 3.2933848 -2.025737 2.0886486 0.8414696 1.2460055 -0.42784977 1.119028 1.6423769 1.5197208 -3.5399363 0.14584056 -1.7555687 -1.2514217 -1.552291 0.1684336 1.1843106 2.2786043 -1.8227245 -0.963061 -0.7588912 3.4635231 1.3287436 -1.1239402 0.27922544 2.4667335 2.121816 0.51759624 -1.2015911 0.6222104 -0.53797215 1.4138298 -1.7655846 0.045301475 1.7369163 -1.430395 -0.15368295 1.6033157 2.0557559 1.6024622 -1.2459973 -0.09016818 -1.2028171 -0.07255394 0.94724095 0.6539459 0.52098995 1.8493348 -2.4642313 0.69705856 -3.006441 -0.7119552 -1.536635 0.009354204 1.1996922 -0.023099735 2.1169202 2.6976628 2.051216 0.29416114 -3.2794602 -1.86403 0.6891558 -2.3703618 4.3172708 2.3479476 -0.7842654 1.1194303 3.7285488 -1.5241852 -0.3534577 1.7069701 2.1270847 -0.81505096 0.016385928 0.35649973 4.8373055 -0.5558458 -1.9528327 0.34192058 2.4823947 3.174952 5.1716065 -2.379765 -1.9756399 2.8020692 -3.2853494 0.3922427 0.5173229 -1.621257 -2.8134904 1.0360074 -0.69369006 0.9587574 2.3953776 2.3395462 3.1544242 0.050797105 -1.9923594 1.2783302 -1.4717836 -1.8171632 1.9986072 -1.807644 3.2991374 2.354532 -0.45739415 -0.08493127 0.1044732 2.3630319 0.9500236 -0.27552283 0.9798902 -1.3054997 6.3885455 1.8569226 -2.8208554 -4.3458557 1.6123371 0.34281063 -2.0438113 -1.7845213 3.93496 2.2665412 -2.6785448 -1.0271723 3.9459522 1.6307716 4.6457434 3.8818874 1.1706066 -2.4383562 -1.880221 1.2323893 -0.4841076 1.8463799 1.7282612 -1.7332293 -3.8950782 -1.0811303 1.4272709 1.2031858 -0.44630015 -1.5522575 0.014825642 -0.585625 2.0704305 1.5323665 -1.0998725 2.103975 0.38929582 -0.30891034 1.7768795 1.4698738 -2.1747284 0.62603575 2.6425116 -1.1517613 -1.7649895 0.8160249 -1.9842771 1.7614536 -5.864819 -1.0846106 -1.9385954 -0.98855674 -2.56891 2.4046926 -0.5936028 3.6100907 -2.139261 -2.53481 1.2702758 1.6412168 2.47998 -0.7648097 -0.28052518 -0.9378728 0.6418119 -0.30746272 0.7775874 -0.872905 -0.840503 -1.1595172 1.0290935 -1.7427717 -1.5113431 1.2716589 1.4310378 1.967164 -0.9052613 2.8922987 -1.267751 1.3565564 3.3589628 -4.268263 -0.21157452 -0.40730685 0.3176725 -2.5537124 -0.8725048 -0.9217206 1.9101856 0.18878308 3.516058 1.0553892 2.5993679 -0.61145616 -1.7578887 0.043304592 2.6064448 2.440284 2.0834851 0.055570923 -0.45684397 0.6136273 1.1700901 -2.0981076 -3.485179 -1.906273 -1.5372788 -0.06608486 4.3939557 -0.8589842 1.1216019 0.39552733 2.3983693 0.025461897 5.139208 -1.2489461 1.8072187 -1.6377774 -0.34850374 -2.3717556 0.4832717 1.3974371 1.7286373 0.96617925	L-methionine (S)-S-oxide is the (S)-oxido diastereomer of L-methionine S-oxide. It is an enantiomer of a D-methionine (R)-S-oxide. It is a tautomer of a L-methionine (S)-S-oxide zwitterion.
123132013	3.1144915 5.8804917 1.1172986 -1.5018641 -5.066812 -9.65848 -4.6034513 -6.240914 7.6770144 6.0073543 4.3319054 -3.8827143 -3.4428325 13.074171 2.5174158 3.8827846 12.402511 -3.4387882 -14.806998 10.45253 -3.469946 -10.2083 -8.841595 -1.1821481 -11.217895 1.5304253 -0.20794144 12.670583 1.3863347 -3.6194246 3.5864766 0.0927104 -0.4724359 8.710671 13.375268 -3.5438423 -3.7452774 8.913956 -3.854088 -3.330956 -7.76262 7.1231847 5.9150248 -3.4507725 1.4422231 -6.748185 0.09312102 -1.0105045 -1.9124668 8.589283 6.9113083 -9.297006 5.256274 -1.7484545 6.7425113 6.5387683 -4.131663 8.372686 -5.7770343 -1.1688782 6.3239713 -6.3778257 -4.053836 16.972775 -3.0375473 -6.034374 2.2974267 4.471972 3.6969843 -5.26389 -7.8196297 4.027142 -7.6058817 1.5340762 5.4500003 -3.8170023 -8.536098 12.3717575 2.8443995 7.860673 -5.1648574 -3.792142 -1.702344 6.577143 0.80502254 -7.622321 5.348671 -2.4593918 13.707334 -4.2072906 2.3723402 0.9243549 -1.5051069 2.3544202 -3.6590948 4.6720123 2.3690083 1.9893038 -0.8234209 -5.0034986 5.134904 -7.5301166 -10.73544 -0.047703654 9.6612835 6.2347765 -1.4628568 -11.764331 -6.1258717 11.096526 -6.2521358 2.6028094 4.380786 -0.66772664 14.30458 -7.3298388 0.46152633 2.2611096 6.810597 3.5873244 3.2208507 3.0255892 -8.815483 -2.4606495 9.772646 -17.713284 12.891396 3.4271183 -6.555458 11.313056 2.3300285 1.9921492 -12.288193 10.095919 15.420087 4.768924 6.9299755 2.392593 10.8928795 10.233666 -6.4753766 1.0725878 -0.6330639 -0.40009168 6.123251 -6.352992 -7.3471847 8.983225 -6.3054366 2.3130789 -0.7315811 4.294338 -8.116662 2.1901083 2.5406854 3.9736207 10.731947 6.037645 11.2244215 -5.5730476 -13.161662 -0.19839135 -7.205766 -1.349951 -6.2057996 -3.410456 18.845007 6.4263625 -12.622636 -0.7769958 5.59454 7.293255 4.3670716 1.3241087 -3.018735 -1.4655286 4.130799 10.706916 -2.634802 2.792639 -6.124502 4.829596 -8.16754 -1.0231879 5.050046 -4.3202715 -0.7995374 -0.46866998 3.5265577 0.97250134 6.059803 4.353975 3.54688 -2.5944066 5.369387 3.3222024 7.044281 -1.3631011 3.3309283 4.6731 4.0829487 2.6210895 5.4419045 9.642842 8.265213 3.9152167 3.6290264 2.7249854 2.2012403 8.974416 0.12245062 -3.4133081 -6.296219 -7.9998717 -0.24601471 4.668056 0.27504516 -0.62525487 1.6399996 1.0088851 3.8650424 -8.376813 -1.3838174 4.8228016 -2.365661 -10.310168 -4.773755 1.7367542 4.1347413 3.9674232 3.4931362 1.5202813 2.6948543 -0.11151673 -0.41302195 4.860032 4.177632 1.5442567 -6.63626 -5.557336 -3.7246919 -0.76015866 -3.7163403 2.9146695 -1.8054328 -3.2997825 -1.1876512 1.6623719 -0.9180991 -6.2753024 1.51653 -0.68561494 -3.3705876 2.4233084 2.8405457 8.560022 0.33404917 -8.859774 0.71541107 5.34834 -9.0087385 0.67367584 -3.2546346 -0.03555116 -2.1914966 -5.6399193 -0.0022830814 -1.2955657 4.4936733 -2.1694014 0.20959361 -2.6766584 -2.546161 4.284118 11.23524 0.90922576 -1.3959105 -3.526076 -1.0744076 -2.2049587 -6.7660236 -6.5537257 -5.3705187 2.670929 1.8398397 -8.380122 -6.690439 -2.9032555 7.2837915 1.0679678 1.707185 -5.856011 18.087461 -0.17676373 -1.1930279 -12.3113785 0.2970953 -3.8794925 4.8451357 7.865851	N-deethylaconine is a diterpene alkaloid with formula C22H35NO6, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a secondary amino compound. It derives from a hydride of an aconitane.
131801214	3.5145946 7.9200025 -0.78012586 -6.053989 0.38877907 -7.3579607 -13.073165 3.3763275 -3.9036527 3.7818441 11.042254 -8.016637 0.95436716 12.917978 4.514683 -1.9395736 6.704636 1.9958186 -9.635858 9.100574 -6.685937 -0.9717846 -6.7649174 -10.454024 -4.4153237 -2.594823 -2.7831068 12.863791 -5.002514 -3.8357384 2.356679 1.5296526 3.882811 6.357983 3.9634638 2.4855704 2.172893 5.948236 1.0314598 -3.6632893 -4.548873 4.0260444 6.6796837 -2.256431 0.8445885 -5.5430284 10.328814 -7.796984 -1.6591876 2.807204 9.858601 -2.8377018 4.906414 3.047083 -1.6302385 2.2159348 -3.730232 -2.36456 -7.5722914 0.46162498 -0.54144883 -3.6377254 -5.6617904 9.411569 -1.3787403 0.7336297 -2.004306 -1.7657492 0.11722952 3.7641284 -1.9541 -0.1277535 -2.115086 1.7671045 -2.295601 -1.6553234 -7.759362 14.786638 9.431404 9.059439 -1.9746732 -5.7552185 3.491884 4.712964 -0.004644394 -5.379512 1.971581 -2.95362 16.459196 -7.3320384 -2.4166875 -7.8527045 -2.4376717 0.94927377 -1.4773538 2.1017218 -1.3283601 -3.1249337 -6.2430053 1.6486282 -0.43534324 -8.311551 -8.9681 -4.3155093 7.167762 4.896545 -0.42599648 -9.727163 -1.7530376 8.706036 -4.7859054 -1.9334344 -4.132998 -3.0152133 12.370168 -8.169417 1.482631 2.028614 6.2349706 8.629108 2.1883194 0.19626419 -7.2805243 -1.727699 12.550938 -13.109718 11.339496 8.0337515 -1.186435 3.8615363 3.9691072 1.2729595 -13.403627 6.8074384 12.721834 6.224791 0.69523126 -3.7996657 5.458812 7.6943207 -2.620447 0.44796345 2.1148477 5.70109 11.372625 -7.755572 -4.9071426 8.038666 -8.253787 2.629232 9.124228 -3.0867035 -9.381047 0.75965333 -2.4194124 0.5026094 4.196169 3.0108151 5.339667 -9.036854 -6.1312532 -1.9162018 -8.5659275 -2.6521032 4.094465 -6.283301 17.625795 7.2105594 -5.0295825 -2.9480712 0.71458083 -1.5002377 8.620637 -2.2269943 3.098294 -3.7110052 3.692077 1.8430839 -7.777943 2.9158041 5.35244 1.5326805 -7.7713394 -1.6768212 6.093337 0.5648879 -6.7166166 3.8512263 -2.4719846 0.66563183 12.476416 -3.3118644 0.3523503 -3.3448343 -4.3369784 -2.1489768 3.4617615 -1.6506996 1.7665203 1.0360582 3.7941113 -8.381556 2.0257144 4.823444 2.5884192 4.3044405 1.0402521 0.053148642 5.729893 7.3738227 -2.1999307 5.118187 2.5306282 2.1087751 7.132877 5.154606 -1.8369318 0.69531107 -3.6922176 -0.71995354 7.8138876 -14.722158 -9.3059845 -5.3510065 -9.098662 -2.0444107 9.105339 -5.522588 2.7532964 -1.6882796 -0.2346882 9.184559 4.905548 -4.065377 -1.3294485 3.9139237 -2.3612473 3.4742594 -0.7761912 -1.2016516 1.9231739 -10.027724 -7.7083135 0.24124317 -4.3662767 -4.352066 7.241601 1.7064195 -9.132926 0.17399256 2.8939502 6.877779 9.738945 -1.8196976 -5.9815087 2.5981352 5.6858716 -9.975113 1.1168201 -9.80812 -5.2561216 -3.0358558 -8.524876 4.6747947 -10.568545 -4.101309 -5.9744444 1.3080119 4.128797 6.95216 1.3706933 -2.7584803 0.66211635 11.875473 18.705084 -7.6893363 2.3108606 3.0786736 -3.5085332 -1.8462089 -12.29965 -11.531106 -8.309366 9.734074 4.225854 -6.4311895 2.6793313 -2.8709533 7.8529444 -0.3367863 5.022131 0.43698913 14.607612 -2.3724935 4.335315 -9.178674 1.6808543 -0.9451989 0.345917 6.7067623	AZD1979(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of AZD1979. A melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has a role as a melanin-concentrating hormone receptor antagonist. It is a conjugate acid of an AZD1979.
961	0.02280209 0.04050806 0.08548056 0.06576568 -0.029312195 0.040805515 -0.016737763 -0.05101762 -0.069615796 0.112301685 0.2517665 -0.08240073 0.05325759 0.10142144 0.068705484 -0.12393806 -0.07343368 -0.030836381 -0.14707021 0.09996542 -0.095288426 0.049938798 -0.17172569 0.1606339 -0.098586865 0.06894434 -0.18886079 -0.013832398 -0.0030790546 -0.14778683 -0.0520392 -0.1269405 0.03430054 0.11426919 0.11647008 -0.02090279 -0.0019671465 0.11964136 0.08987105 0.07616044 -0.118649185 -0.11248702 -0.09568555 0.04357439 -0.04606969 0.13796863 0.15237947 -0.12642531 -0.20298992 -0.19503704 0.19530588 -0.116856255 0.091146566 0.041592482 0.12984453 0.05171197 -0.024649294 0.069141746 -0.14849658 -0.07961509 0.12701035 -0.09956976 0.03986006 0.08170356 0.007230965 0.115742415 -0.02840466 0.03397316 -0.0928372 0.0128452405 -0.021898843 0.014222441 -0.11778871 -0.03054718 -0.023859322 0.035783205 0.026473975 -0.09433404 0.06212449 0.044894863 0.08208065 0.0012025542 -0.096000895 0.18837014 -0.0940074 -0.13085862 0.10958865 0.052916754 0.07334776 0.17247798 -0.02793966 -0.13765346 -0.06296497 -0.04482646 -0.122039035 0.15883145 0.15957147 -0.050053116 0.041244697 0.013029401 0.1739239 0.04404764 -0.055659175 0.045252405 -0.1297609 -0.08645869 0.071112975 0.12424292 0.094932996 0.15776987 -0.15322365 0.074419975 0.07317124 -0.07111289 0.052828107 0.1840346 -0.11599607 -0.15972966 0.024373084 0.042728566 0.13010672 -0.0652014 -0.08824572 0.047497198 0.012584327 -0.07536815 0.10750409 0.069183804 0.060745675 0.11519183 -0.047325317 -0.059450448 -0.018844722 -0.048937157 -0.031117482 -0.06942617 0.16617513 -0.10241557 0.087648675 -0.1452468 -0.03249499 0.06875658 0.20263095 0.0008764402 0.045482267 0.036297683 -0.072834715 0.10659301 -0.005107201 -0.055567514 -0.058109302 -0.0749434 -0.16961081 -0.06901047 0.025021866 0.027426822 0.023677617 0.06598567 -0.08009233 0.14480807 0.1426127 0.05311336 -0.11718775 0.04834551 0.033750795 -0.060375392 0.088557556 0.05023952 -0.023776067 -0.02931517 0.025015565 0.019770864 -0.0017345566 -0.026602183 0.048010964 0.059632864 0.24492957 0.015107753 0.033700064 -0.06006641 -0.11368813 0.04582579 0.052800056 -0.13073651 0.012337094 0.01240586 -0.20752637 0.08472056 0.11316947 -0.030683493 0.23470606 0.23422757 -0.052575637 -0.06699276 -0.050465558 0.034204535 0.19929403 -0.045639515 0.03162161 -0.0035161574 0.028152905 -0.021344837 0.1568132 0.112973 0.10230689 -0.017795557 0.048542704 0.0053713783 0.17523275 0.17205337 -0.10710102 0.13750696 0.0002784046 0.07619964 0.11019586 0.015576717 -0.051254377 0.25601 0.12428085 0.0693085 0.025100578 -0.21404918 0.060294542 -0.088902034 -0.07162023 -0.12208978 0.07673898 -0.17878169 0.098931365 0.058984023 0.06746472 0.15917772 0.02716929 0.090245426 0.16393611 -0.0029588575 -0.074561276 0.017405136 -0.052358504 -0.014484612 0.11318967 -0.12967567 -0.0798928 0.007965211 -0.07409176 -0.07082889 0.09425546 0.03128266 -0.16826084 -0.03438587 -0.056257237 0.15505278 0.2784712 0.17628191 0.07202447 0.036362678 -0.006179646 0.010034949 0.019328509 -0.06260198 0.096194334 0.034205075 0.04222406 -0.07016805 0.044790275 -0.1145883 0.04593987 0.033897102 0.1276735 0.02190153 0.03935568 0.028345538 0.09806151 0.17487061 0.16784547 -0.11351615 0.1746201 0.13733834 -0.04288034 -0.09887051 0.027149878 -0.12017228 -0.24068557 0.06279769 0.22257909 -0.009621616 -0.10015265 0.040986363 -0.0847295 0.069550775 0.2627648 0.037197065 0.0044525075 -0.21546108 0.071722 -0.009871694 -0.20504968 0.18707623 0.22606587 -0.10612234	Hydroxide is an oxygen hydride. It has a role as a mouse metabolite. It is a conjugate base of a water.
62959	0.42569482 8.715457 -7.274072 -0.6628717 1.7552823 -10.523958 -13.88535 3.8559043 1.3975976 3.1990047 4.737867 -9.915051 -5.2016687 14.741644 -0.121856645 -0.4099224 8.406373 0.17154826 -15.214942 10.121741 -10.036838 -5.5048566 -3.8279855 -9.7438135 -2.988184 -1.0277524 0.82416606 6.8229175 0.34742397 -2.9106383 0.9991031 1.451185 5.5453057 8.641112 3.0311432 2.0715632 6.4056664 5.3589582 -2.750471 -4.282691 -4.1895337 3.5986989 2.8183906 -4.6681504 -3.1030219 -2.9986734 6.176442 -5.598256 1.1742771 3.4762688 6.846905 -0.10250777 4.414247 4.090315 -4.1160474 0.63849837 -2.294814 -6.282918 -5.72398 -3.3444328 2.4237552 -0.3359171 -1.1972044 3.4538655 -3.8677325 -0.4131469 1.700016 4.6589646 -0.4155081 4.4965873 0.17649832 2.6700602 -2.085495 -2.0555625 -3.0316339 -4.8476787 -2.7724695 10.588349 14.673924 8.038658 1.5663599 -8.068027 0.3399002 3.614062 0.98077095 -6.182036 1.4148226 1.8823144 13.670731 -7.183588 -5.3951006 -9.072245 -0.12429319 -0.05243461 -2.8443065 3.2627146 0.995621 -4.0434523 -7.673258 4.0925913 0.58787584 -7.6682067 -8.634899 -1.6247689 6.752135 3.4424882 1.2088131 -0.7128271 -3.45989 5.4737372 -4.2469645 -0.47164786 -0.4161618 -2.747431 10.85482 -10.337217 1.5961608 5.3974996 4.6032996 9.053304 6.7110434 -5.234977 -11.4196 -2.5809221 7.1122003 -5.8875117 14.13281 7.206831 -3.245061 5.003303 8.986258 -0.3373143 -15.39827 6.1146874 17.84002 5.3861556 2.865729 -4.0815682 4.541795 9.961175 -2.7097535 -0.37195295 1.3615146 6.941304 11.359196 -8.156211 -6.9382687 8.478151 -8.61856 3.2138338 8.247851 -4.9569016 -9.946229 2.816495 -3.6210928 -1.1878116 12.263197 3.9240615 2.1182153 -8.206522 -3.8565 -4.146725 -8.717687 -2.3583272 2.3417966 -10.338585 16.284634 1.5614954 -4.367863 -2.6579258 -1.1604056 -4.4538913 15.110687 -3.742883 7.2907047 -4.0379033 5.67552 1.5817876 -2.895307 4.6586804 8.898142 0.9904258 -5.359032 -4.8449636 10.518329 -2.2730489 -6.684699 1.9595529 2.6502147 1.7739508 13.392214 -2.2871816 -1.0957897 -3.0952911 -5.8465977 -1.8607156 1.3078504 -2.9848053 -1.8489912 1.9013674 4.831582 -6.592965 0.6339548 2.4585135 0.13215077 5.56507 0.27517828 -4.4727716 7.745486 4.904192 -1.6064495 9.256266 3.0957882 6.5836926 10.189657 4.8799925 -1.9499221 0.8076367 -8.072952 -4.4605923 4.3393884 -13.347915 -9.970872 -3.442845 -9.274237 -3.5149179 3.1302454 -4.87811 4.4212756 -3.348809 1.1990697 12.254543 3.0848272 -2.8525283 -2.0594065 3.4920852 -0.50790477 5.6886954 2.6557624 -0.73050314 1.6453549 -10.687955 -8.824964 6.4430285 -0.7823267 -3.8820128 7.288229 4.866246 -7.2998977 -0.9102951 7.534495 7.487458 8.0441885 1.2420701 -8.658764 1.8416647 5.610501 -11.001058 4.8087225 -7.7950096 -4.675125 -2.6466382 -6.4936895 5.437442 -10.928489 -3.6577597 -0.88382214 -1.0585421 0.8624532 3.205114 5.701052 -0.013911709 1.5996821 9.079903 17.03661 -4.9954834 2.2616491 0.40344048 -3.7645147 -2.5293565 -8.828338 -5.6232924 -3.7161183 6.428834 2.5343735 -6.0743675 -0.592392 -3.222299 2.8822327 -0.68746424 2.301698 -3.1976593 14.082605 -5.735428 2.1686296 -10.920526 3.4564714 2.7954917 1.968221 6.142771	Trovafloxacin is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 6-amino-3-azabicyclo[3.1.0]hex-3-yl substituents at positions 1, 6 and 7 respectively. A broad-spectrum antibiotic that was withdrawn from the market due to risk of liver failure. It has a role as an antimicrobial agent, a hepatotoxic agent, a topoisomerase IV inhibitor, a DNA synthesis inhibitor and an antibacterial drug. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an azabicycloalkane, a tertiary amino compound, a primary amino compound, a quinolone antibiotic, a fluoroquinolone antibiotic and a difluorobenzene. It is a conjugate base of a trovafloxacin(1+).
5479529	-2.4660823 4.096064 -6.049368 -2.934675 -2.5094614 -9.475302 -6.784817 0.89539206 -1.2302339 5.6232057 2.1988916 -6.8927903 0.9989114 0.78119224 -0.48221785 -3.500789 4.2007704 -1.2506351 -9.82776 7.4934235 -1.5902052 -5.572443 -6.1978784 -6.708362 -2.8100471 -1.7836723 1.2752619 6.2985253 -5.7715774 -9.129223 -0.29714507 -2.0968306 1.705805 7.828879 3.4307926 4.317148 -2.3448262 1.9165635 0.2054331 4.359148 -4.4583864 7.507135 1.6579018 1.3491241 -3.888166 -4.958527 6.1608996 -4.806467 -4.5079336 1.5775155 10.135982 0.042272 5.234721 4.020079 3.876738 -0.016432583 -2.3872828 -2.725573 -2.9981122 -2.2738748 2.4062111 -7.180423 -0.6642734 7.1681876 -5.9923034 5.7374454 4.126996 2.947688 -1.0958581 5.3002543 2.0418394 5.0030236 -9.791944 -2.578953 -5.6282372 -4.720472 -11.923181 4.402609 5.5539956 10.321637 -3.9328575 -6.8309774 -1.0331668 5.7405233 1.405219 -0.6124288 2.7484496 4.5450735 12.359153 -3.2404234 -7.7310467 -1.6402093 -0.6112373 8.84338 -4.900675 2.1305187 4.606325 -3.1954837 -2.3702438 0.35517958 4.1095085 -6.3016405 -8.967506 -3.7187893 4.7908015 -3.18291 0.38504437 -5.8925924 -2.9838414 6.8368716 -0.44796062 -1.5493929 -10.761109 -1.8003143 6.1451774 -3.1957903 4.4320536 2.6261854 2.1996133 5.516675 1.945835 -5.0969257 -3.7715583 -1.5045377 7.0355854 -8.55945 13.59267 6.4666076 1.5191827 6.4988985 7.6421914 3.4251904 -9.392581 11.799088 10.230296 -0.79972243 0.020795703 -0.5378882 8.548028 6.5440397 -2.5596244 -1.5519094 -2.3647447 2.1902056 13.45628 -8.611025 -3.1670816 9.981697 -7.8139863 -0.17777486 5.9915676 -2.0501652 -7.2162194 1.3316016 1.98781 -1.3045946 8.6386595 4.433513 6.644102 -8.182249 -11.012132 -1.0147073 -10.064402 -1.3949616 3.000865 -8.015247 19.218782 7.638661 -7.4687943 -3.8666217 0.34099478 0.7305149 11.762023 2.351692 -0.317689 -4.3131046 9.247471 10.578718 -4.725045 -0.86497 3.4951067 -0.46585637 -5.3168736 -4.1956835 1.163699 -2.4526553 -4.3533463 3.902502 0.71205693 0.1128082 11.624418 -0.48976016 4.905729 -0.9119972 -4.912165 -0.62070334 4.66026 1.4557215 1.1838914 -1.0113608 -5.8556743 -10.005513 0.5446852 8.915212 -0.4395214 -0.09948429 5.046862 -1.6475899 5.756152 4.418071 3.7498307 0.70947766 4.2714643 2.3694913 4.141921 6.6156816 -5.8283205 1.0551888 2.4658053 -1.0009452 3.85769 -4.4887366 -6.0553074 -0.48228002 -12.403999 -0.28425238 4.87867 -1.5462112 -6.0466104 0.08190318 3.6730535 6.015704 -2.1476743 -3.0258727 -1.607465 3.2208061 -0.292567 -1.4239948 -1.6145326 -1.6346579 2.7367897 -4.563514 -3.007828 -1.3397317 -0.07770221 -5.753653 5.2090716 -0.04411158 -3.0762408 0.643396 6.7750874 5.5451655 -0.8828781 -1.4050665 -4.0900903 5.005776 4.2577324 -5.872357 1.9913548 -5.2764354 -1.2615724 -6.7966976 -6.455863 -2.0719109 -3.635359 -2.3919964 -2.0691214 7.5946894 3.3608103 3.4677675 -1.9792848 -1.1408049 4.7801924 8.413334 7.6317005 -4.49503 -0.35021544 -0.0031717196 -3.822024 -0.7300631 -8.276046 -2.8324757 -3.581982 3.4892585 4.9960814 -3.7182136 4.5329885 1.6593661 2.7852347 -0.44138294 6.932657 -3.0604265 7.17808 -1.4696885 3.2774448 -10.332006 1.5528538 3.0571835 2.5331619 7.663688	Cefuroxime is a 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain. It has a role as a drug allergen. It is a 3-(carbamoyloxymethyl)cephalosporin, a member of furans and an oxime O-ether.
6419735	1.1807005 -0.17480367 1.0856708 -1.121606 -4.051281 -2.2988715 0.78647757 1.5574876 -0.46208656 3.1870975 1.80846 -0.112580076 0.9880414 -0.43042612 -0.43635535 -1.6347072 3.7794797 -0.14139535 -2.9591024 0.5688679 -2.1888962 -3.1415741 -0.088661045 -3.4429963 -2.604457 -0.73107374 2.3513618 4.18779 -2.1897705 -1.778323 -1.3240981 -1.295165 1.4168152 3.5306056 1.4060653 2.4407556 1.8424044 1.0439748 -0.33021504 4.129043 -0.88566256 0.792051 1.1871034 -1.2524066 -1.5199527 0.6819171 2.0956955 -0.49516767 -1.4645467 1.0817156 3.066831 0.10503878 2.481017 1.1842836 2.2363243 3.1654248 0.80880564 -0.79362404 -0.070903644 -0.7651131 2.2547383 -2.2683754 1.0183144 2.212876 -1.2715013 0.20139566 2.370404 0.55646807 1.4097687 0.2371218 0.622897 2.7757888 -3.6048083 0.81498873 -0.53726286 -0.5705024 -2.4865494 -0.7871849 1.0361229 0.5903847 -1.4855822 -1.0996375 0.17523172 1.3163954 1.5725763 -1.807021 0.23595601 1.6276066 1.0603536 0.5815845 -0.6539719 -0.17229958 0.3352146 2.7065358 -0.8029168 2.1282732 2.2788332 0.82758933 -0.4717986 0.0049081147 1.2494336 -0.2572202 0.05913502 -1.1747196 -1.053477 -0.7314589 -2.845312 0.78236616 1.320048 2.951829 -1.6996937 -1.8730841 -2.7822766 -1.455113 -0.123220176 0.5701567 0.5683565 0.53004813 0.57218766 1.1552565 0.14065248 -1.0213336 -0.16486482 -1.5957192 -1.1304365 -1.9076642 2.836722 2.5707905 0.019357681 3.0987833 1.4634359 -0.73953146 -3.3696494 1.326238 1.3576957 0.7257689 0.3240461 1.3832057 3.9562795 0.7280725 -2.1854196 -1.1723496 -0.12635352 2.5085852 3.6977224 -4.915699 -1.3288414 2.031632 -0.6253392 0.9664105 -0.30951118 -1.6160161 -3.0351818 1.0595732 0.59353864 0.3295668 0.96228296 0.9236449 2.1899097 -0.5718992 -2.1620169 1.5657022 -1.2484494 -2.2008862 -1.7050316 -1.2539616 3.6709042 3.2000976 -2.7340643 -0.71973 1.1585242 2.8863978 0.74108046 0.75931007 1.069095 -1.7614776 3.000572 4.1545258 -0.64133584 -0.78103375 3.1021898 -1.76675 -2.0712616 1.2633059 -0.21159837 -1.0739514 -2.2242455 1.4414315 0.0935746 0.6330759 2.1318042 1.8182104 1.7517172 -0.77890635 0.5893417 2.065865 1.5817504 -1.0080273 0.11742319 0.1641654 -2.5796814 -0.9979896 1.0183291 2.0655537 -2.4009902 0.12988389 1.0181868 0.122272104 2.2568607 1.4005756 1.8130332 0.6419839 -0.35035354 0.30164707 1.9958751 0.734212 -2.3434548 -0.20025867 2.0742333 1.7936473 1.3061566 0.30712047 -1.8932358 1.0300852 -3.464258 -1.0184768 0.2538644 1.6707846 -0.37671563 0.20207882 1.1438606 2.2639604 -1.2012898 -0.05876696 0.6276715 0.4473002 1.2320973 -0.93287385 -0.55445266 -1.5429671 1.4574243 1.540802 -0.037781127 -1.1700445 0.7819089 -0.35520813 0.23002782 1.0324756 -1.8156307 -0.32169184 2.0882041 3.0212371 0.41457692 1.3355883 -1.8333346 0.020345245 0.65806806 -1.1193641 0.84063524 0.19172823 0.12404619 -0.016826242 -0.68851143 -1.6797178 -0.8344593 0.056207173 0.92485106 0.28449932 1.9631045 -0.7992843 0.054215938 -0.08099842 1.8773986 2.8519845 1.855916 -1.5814736 -1.2607163 0.5927249 -1.4062512 -0.070820555 -3.365693 0.36900514 -2.5001884 -0.9557204 0.9364714 -1.190808 -0.7140049 -0.7535871 1.6987728 1.3745885 4.796817 0.16496909 3.5173979 -2.1314511 -0.96718043 -3.6378548 0.09780905 2.3656309 2.6943781 0.5194021	3-hydroxy-3-methyl-2-oxobutanoate is a 2-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-hydroxy-3-methyl-2-oxobutanoic acid.
53356726	3.8108144 8.643475 -3.3556268 -1.6175065 -5.9558773 -15.3343315 -3.6122959 -1.5671773 7.578946 9.41939 5.3375835 -7.322733 -5.378082 13.004611 3.9716802 0.407166 12.2696 -5.567018 -17.446777 11.348356 -7.647581 -14.467659 -12.871232 -2.6058247 -10.907723 2.6170864 0.75977474 15.349438 1.0583134 -6.791347 0.17544313 1.6969309 1.2342209 9.5738325 15.768996 0.8976929 -2.9306045 7.5850534 -1.5366375 1.2765741 -10.146386 6.7777505 8.929613 -1.3500612 -1.5793202 -3.4713507 1.9201467 -0.7399748 -4.7293463 12.868385 8.59852 -6.152075 7.344932 0.59021187 10.096127 7.1121287 -2.1912198 8.509795 -3.6497731 0.2932167 7.612255 -6.9748435 -4.057298 10.621921 -7.8621864 -0.4648567 4.697995 7.0673523 2.1325963 -6.095078 -2.75843 4.588537 -9.413687 0.80219525 5.4745736 -9.023372 -10.948615 13.028642 5.115034 6.2991877 -7.0654335 -7.373501 -2.84058 9.004379 4.770481 -8.093299 6.6234074 -2.4107525 14.028223 -6.2815347 3.1755328 -2.1417036 -4.249529 5.2410994 -4.5185018 3.2096176 3.4020965 0.64717996 -3.919694 -5.575591 3.9697876 -11.304917 -14.436066 -0.90408945 9.796786 5.12016 -7.8406496 -9.5704565 -5.3571177 9.801511 -11.509282 4.7745743 5.580301 -0.9233918 12.343523 -9.533588 -1.8238943 2.2874265 9.428367 9.799312 5.482734 3.7377996 -8.10252 -6.0671754 10.380357 -17.625 16.105793 8.202362 -9.970869 12.221777 4.1828322 3.8979697 -14.497478 8.364826 18.077806 5.783824 7.823058 2.6732233 14.820728 13.52384 -8.142131 -0.23718219 1.2519535 7.0540156 9.224259 -8.509048 -9.099214 10.119717 -8.11278 1.2723258 -0.19544244 -0.75177145 -9.579246 2.1047137 5.0929337 0.9317258 13.823345 6.464995 12.197771 -5.8593407 -14.54322 3.015485 -9.974822 -3.0417206 -8.390986 -4.784214 20.063183 4.8401465 -11.2599945 -3.525085 2.9056993 6.8196225 5.594233 1.609479 -3.0110042 -2.874733 5.2733846 13.365304 -3.1404877 3.7245383 -5.4336586 6.6221595 -13.594389 -1.0656064 5.1767797 -1.6959974 -3.0826879 -2.3086467 2.949888 1.3316458 11.433884 7.1139226 8.13755 -3.0464196 1.5482625 4.533929 9.118557 0.47035107 1.6456993 2.3598943 2.4996512 -1.1056558 7.464943 12.314457 6.6920204 6.359302 3.2735345 0.22358692 2.388926 9.692877 0.53150815 -0.7497398 -6.5392923 -6.2146616 3.2954812 5.646301 -1.1293871 -5.0715337 0.2668424 -0.3937489 3.5858214 -6.419898 -4.8625255 5.1465187 -1.7171234 -10.380817 -4.3534956 2.8465133 1.9749877 4.738226 0.6741567 1.6914916 5.4759693 -2.209667 1.1255695 5.4722905 7.1706886 -0.42103004 -5.835936 -10.181666 -6.623005 -2.567452 -5.645642 3.168196 -3.7139044 -3.1702542 2.3632793 2.168472 -3.4099586 -6.1760526 5.0929713 1.9480283 -5.6639953 4.4295874 1.7831666 10.868814 5.426886 -8.796 0.8071722 3.4573572 -10.085566 -1.088765 -4.012946 0.7271515 -7.000439 -5.654285 4.40832 0.099912964 8.045433 -1.9178607 -1.8516607 0.29245284 -1.7010442 8.690021 12.666429 2.5380678 -2.8185933 -4.4419417 -0.16086271 -4.6225615 -9.692382 -5.5416245 1.9489232 0.9206573 3.115158 -10.934183 -11.734306 -2.6054313 12.21896 4.134003 3.7448096 -5.6983857 17.279196 0.73335195 -1.9777186 -15.217626 2.4627762 -5.3279305 4.6003313 6.211868	11alpha-hydroxyprogesterone 11-glucosiduronic acid is a steroid glucosiduronic acid comprising 11alpha-hydroxyprogesterone having a beta-Dglucosiduronic acid residue attached to the 11-hydroxy group via a glycosidic linkage. It derives from an 11alpha-hydroxyprogesterone.
90658321	12.063297 24.663101 2.7269738 -7.8222213 1.3905064 -29.951546 -10.115843 13.249454 7.595642 21.753902 23.581743 -19.162058 -3.3221524 18.569096 9.4770975 -9.5172205 13.882729 -3.5739107 -37.731785 17.909157 -28.293943 -26.571022 -26.150314 -12.744186 -23.35408 8.356645 3.3388202 28.683052 -7.642023 -20.700077 -1.3493081 -1.0050434 0.28778473 19.79874 25.591267 8.392881 2.8660963 20.706997 -5.202273 4.9505787 -17.126883 3.0563874 7.295029 -11.020467 -15.473782 -1.9848275 11.845486 -4.0584617 -6.8735185 9.97282 27.265038 -5.6097054 17.097332 8.127167 18.793587 2.5641203 3.1764247 2.601699 -11.168915 -11.300513 13.204807 -16.160734 4.6887794 18.385262 -6.8515353 -3.0046754 11.303858 7.6145506 5.2602243 -0.028545141 -4.8972044 8.541107 -23.819712 5.6111326 3.352446 -3.204731 -18.132942 14.076165 10.097024 11.055412 -8.56138 -12.573902 -2.8583572 13.805686 4.2690163 -10.476599 16.867744 4.772238 25.844034 -11.951577 -0.065833926 -3.9924223 1.6202852 4.2038226 -10.636617 8.336794 13.217411 -0.3236793 -1.1534342 0.87001294 7.491593 -1.2023621 -17.330538 -0.8430567 4.6891603 -1.7499905 -5.399885 -10.470357 0.8607489 27.54704 -26.808691 -4.490096 -6.5644593 -1.7957759 22.622168 -3.009604 -2.9980435 -2.9805653 16.93827 17.192265 20.061043 -1.098362 -28.75595 -2.6311462 18.522026 -29.53202 34.93045 19.13728 -5.6112924 26.73165 15.404084 3.0027394 -24.580734 16.70268 29.985296 6.0551524 12.708479 2.6717231 30.240923 20.570618 -5.018825 -6.198498 3.7508364 19.87214 25.137833 -24.08769 -9.1906185 26.248987 -22.271658 1.1645625 11.421978 -2.874618 -27.534119 2.4864411 -1.3379765 2.6154535 21.53919 21.160978 22.37922 -12.547518 -13.925543 4.5708838 -25.613087 -13.65997 -0.9026796 -14.954995 33.190887 10.357085 -23.99582 -5.1752787 4.9834423 14.101656 12.575484 -6.3621426 1.1011301 -11.318677 21.221148 16.09577 -0.6713496 -1.9437774 -0.20702918 6.0485926 -14.494308 -5.1931796 15.430309 0.4733367 -8.1289425 1.1239244 5.447418 1.966342 21.220007 15.923827 7.156408 -9.32423 -5.6087065 4.5553117 11.349589 -3.8878245 -2.5281506 0.49784136 -6.066558 -12.416611 15.285974 22.686457 6.519233 11.239325 6.914154 -3.7759466 16.014381 18.4281 1.9113317 2.8267882 -4.9647427 -0.63162297 2.4291248 11.650562 -4.290598 5.302437 9.645283 1.6147889 3.206737 -16.814121 -11.189126 5.4942274 -14.026668 -17.946217 -3.6588237 0.37779534 2.4783578 1.5919815 -0.92614627 14.9950485 -0.065965384 -8.900143 3.948903 5.013774 18.788002 -4.872593 -1.299983 -13.945287 2.7646139 -0.8802666 -6.6359744 -3.557683 5.6629405 -4.66308 2.5340126 -0.7695599 -6.2904177 -7.364865 15.825897 9.26778 4.451309 2.3476725 -4.3590117 14.390431 8.275734 -19.178005 0.05366694 -1.3021668 -7.1370535 -5.209492 -7.5009155 -0.6348801 0.60290325 -8.780359 6.454922 1.541673 11.950743 -7.3478427 0.89675534 5.454244 8.000037 6.6381135 30.459436 0.003730595 -0.25644505 -11.767406 -1.9298345 -3.5168226 -5.5825157 -11.510957 -9.016924 4.5713134 14.277235 -15.304557 -11.170962 -6.228549 14.493219 -1.7492206 17.148445 -0.4843208 24.993557 -6.3886213 -0.3941965 -23.99852 -1.2940307 6.4259114 6.4849944 11.645876	9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-) is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dienoyl-CoA; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA.
51351725	-6.5711317 17.818111 10.541063 -1.2095026 2.1071043 -49.436455 5.650594 -1.0806665 30.084589 10.690051 -1.3426397 -12.652066 -23.450552 15.858788 12.739208 -7.265231 12.9481735 -21.515568 -58.85165 28.013542 -13.968687 -36.935646 -27.778536 -12.75046 -22.521458 5.733619 6.628308 14.906326 3.8974948 -14.879179 5.689594 -4.432978 7.9295864 21.790295 41.80706 0.24011105 -12.598065 25.297607 6.3936844 0.29698712 -27.53335 9.98473 -4.7537594 3.155124 -7.6818414 0.49778986 -2.2437637 17.614262 -2.8210948 51.947765 17.813072 -7.659371 24.815977 3.8140934 37.946114 0.32923156 -9.558224 23.901379 -9.209586 -5.6719213 10.9578 -18.292976 2.4465346 13.533983 -15.204394 -0.33839095 10.849154 9.899605 -2.2237303 -19.039907 2.164631 11.706153 -24.652634 11.099126 0.43783224 -16.063326 -41.769257 27.959614 -2.796853 5.66986 -22.66286 -18.228579 -13.352569 6.96527 13.591504 -5.348669 22.87125 7.040928 19.67923 -8.730943 -2.884008 -0.8284119 -0.7969922 8.662071 -4.2225995 -12.572911 21.763494 7.4371815 -0.056759626 -9.007895 23.691397 -1.5484787 -34.215717 -1.4072533 22.332644 10.324274 -2.5284507 3.8328524 4.7649903 12.218666 -17.99897 15.467889 9.991405 -5.3614078 36.166473 -23.600353 -11.079323 12.774536 25.662436 19.9986 23.510336 8.247819 -28.990738 -9.146584 16.146545 -48.440662 39.711006 19.945385 -30.459175 20.291115 -0.09070921 10.7405 -30.157919 40.522095 52.705338 11.348106 13.199443 -8.368049 38.382393 33.702343 -20.482754 -0.07668199 9.630587 10.963499 55.10791 -19.068298 -19.39341 40.234657 -31.32792 5.739704 22.46805 10.288309 -23.852179 9.743902 -0.08868763 14.98159 45.31522 25.148607 48.9609 -10.677171 -45.552032 2.3255303 -21.788565 -1.7362335 14.991495 -6.6822433 69.43679 18.829956 -26.686289 0.013384119 19.705992 27.39012 20.85743 -6.4654813 -7.842615 1.7747239 32.771862 31.236578 -7.7052417 -4.6161046 -26.469479 5.886789 -24.462692 0.62502074 3.2017117 -9.043654 8.005392 -20.660261 8.343517 -2.7561703 16.752144 13.128746 6.025958 16.658335 1.9785839 18.831697 4.239701 2.6905851 5.276037 5.8220778 1.8979602 -4.072314 13.537146 33.07699 13.245105 -2.893545 -6.0317936 1.3823092 -1.3903368 20.1669 5.3011117 -6.516633 -19.12507 -9.946074 -13.024319 20.998951 -6.0417113 0.5059737 12.664741 -15.507925 -5.750517 -2.255951 -1.8576596 23.76979 -10.10594 -23.88799 -24.186531 7.6630526 11.421327 12.056986 0.29196513 6.1458316 6.7912674 3.8921192 -5.970228 3.5765288 27.429274 -1.9878993 -34.392357 -15.320387 -8.104759 -3.832332 -1.3020077 -6.1095285 21.076801 6.142124 3.768354 -17.944613 -6.5134573 -4.735783 8.378119 8.427404 -15.821587 13.821443 16.457066 21.202078 -0.012685016 -36.69058 -16.566494 9.021834 -17.645119 -16.290052 6.7028384 -3.0061946 5.208239 -10.769136 17.833742 13.7202 24.503242 -5.328855 2.475305 2.1707168 3.2243986 2.3260953 38.00473 35.56412 -3.7651975 -17.098434 18.476906 16.288008 1.6750002 -7.460897 5.3588986 0.3322444 24.700193 -22.360384 -14.401266 -10.084291 30.046171 8.590455 12.457831 -14.731379 43.300095 -3.5432653 11.638352 -36.693775 -6.26143 -9.282578 20.854908 9.926979	Beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc is a branched amino hexasaccharide comprising N-acetylglucosamine at the reducing end with a beta-D-galactosyl group at the 4-position and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position. It is an amino hexasaccharide and a glucosamine oligosaccharide.
5699	-2.284229 3.0251572 -2.5647902 -0.7702548 -0.983633 -5.5017424 -2.8524 2.9932683 0.3610004 -0.080582954 2.4737113 -4.747345 0.8678523 6.931917 3.0461192 -0.9850128 3.1776876 0.869889 -7.5848765 4.003419 -3.4165 -3.0767446 0.46136454 -4.829072 0.7601976 -1.5170903 -0.3057526 4.128767 -2.3874674 -2.3493066 -1.4786363 -1.4795196 3.8362246 3.7257977 1.0575372 4.5877 1.251932 1.5702583 1.1780258 0.6625684 -0.49478438 2.2067854 -0.4193118 -4.045429 -0.6096439 -0.13275348 5.0252247 -1.3003607 0.18381807 2.8547544 4.686603 -0.5636935 1.0662297 3.7697504 -1.2518392 -1.0411334 -3.215067 -3.963481 -2.8948755 -0.42808613 -1.5077128 -0.42811978 -0.65217096 1.2533203 -2.8312242 1.5237169 -0.21057889 3.112797 -1.0469285 2.2046134 2.417682 1.0649952 -1.8800067 -1.0182296 -1.8655878 -2.5945277 -3.9743822 4.641872 4.843946 5.7492723 0.58755183 -4.233019 0.8107934 1.0486633 -0.5775713 -1.2980617 -0.19854645 -0.2543032 3.7585495 -2.0858169 -1.288114 -3.4285684 0.1458554 1.2573879 0.7694306 1.2058903 0.26191205 -1.0487893 -4.5781536 -0.36936098 -1.5482131 -3.2933848 -5.1745114 -1.8222477 3.3253293 -0.62792856 0.6549512 -2.1264532 0.124709964 -0.11793943 -1.4014207 -2.6905591 -2.774693 -1.4482967 4.975073 -2.8962977 2.643951 0.12401347 1.976719 5.0249257 1.6696539 -0.44220692 -5.222131 -2.5548491 4.971237 -2.9260333 4.3135195 3.695423 -1.1364263 1.4063518 3.5669832 1.4237752 -6.5513077 0.8746029 7.355589 2.9651768 -1.1462761 -2.9204495 3.5250282 6.193647 -1.664148 -2.3481157 -0.854288 4.434083 7.201994 -3.4286923 -1.1973432 1.3593609 -3.5445392 0.80718565 5.2109423 -1.7762638 -10.573036 0.8114744 -1.0834072 0.25584325 5.230708 -0.024363354 0.09597017 -5.624848 -2.0438802 0.44261461 -2.7671154 -1.976692 4.6423306 -4.4872284 7.328302 2.7203007 -2.9662244 -2.8340948 -1.0062381 -0.0525368 4.9254293 -1.7773508 2.07059 -0.9135281 3.5474935 1.2931097 -1.9545959 1.782541 4.755083 -2.9025254 -4.81874 -0.8706537 2.8573158 -2.465977 -4.7565074 2.1439352 -0.34767225 -0.1996598 5.717055 -0.4034872 0.75789064 -0.87072575 -4.8668203 -0.00043924153 3.546859 -1.7515038 -1.9412906 -2.0039446 -0.3231235 -5.949157 1.3023417 2.5384488 -1.0236878 1.7803555 1.9881302 -2.2348287 4.8328123 2.1584697 -0.37610936 5.200914 0.95002997 1.2277726 5.324188 0.4972239 -1.9564774 1.9870629 -0.057532728 -1.9886851 0.58527666 -4.9596395 -4.63902 -1.3133234 -5.2483687 -0.9158351 3.6826293 -1.3596295 0.86615 -3.8455107 1.5966265 5.8546295 0.68165237 -1.2551581 -2.4212933 -0.6802665 -0.5512446 0.15020683 0.52250504 -1.0270613 1.0712186 -4.7459345 -3.6418293 0.18966362 0.45866615 -2.9350815 3.0538704 0.71258014 -2.4021146 1.4958305 3.7475996 3.3134277 1.7421129 0.15807742 -3.169746 -0.04934448 2.9887705 -4.742151 2.009488 -3.912961 -0.4637207 -3.503679 -4.9741344 2.7112792 -6.185036 0.036851987 -0.2234088 0.5174089 0.9592839 2.002274 2.9358366 -0.63436574 0.7345183 7.378323 5.4143476 -1.7940142 2.6097667 2.983826 -0.08367452 -1.7904239 -5.275047 -4.078539 -2.4097998 3.4548504 2.8667564 -3.075126 1.98884 0.23252292 3.8458948 -0.10154134 1.4310304 -0.36169067 4.774598 -2.241957 0.9552578 -2.1271503 1.3389523 -1.3231293 2.1294277 2.6782126	Xanthurenic acid is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by hydroxy groups at C-4 and C-8. It has a role as a metabotropic glutamate receptor agonist, an iron chelator, a vesicular glutamate transport inhibitor and an animal metabolite. It is a quinolinemonocarboxylic acid and a dihydroxyquinoline. It is a conjugate acid of a xanthurenate.
5281	1.8822955 2.4374342 0.6713889 -5.6964607 1.8154556 -3.4601285 -1.6478666 5.204182 -4.8771577 2.5760326 3.7178245 -7.567484 0.9591273 -3.1066585 -1.884973 -3.849727 -1.3221251 4.371691 -7.1007705 -0.810376 -4.2957363 -3.0531754 0.56463265 -11.378307 -1.3343004 6.6528635 0.2853307 6.3483324 -5.094535 -4.574319 0.4851932 -3.9660764 0.1446469 5.42433 4.561509 5.169486 -4.701924 12.286081 -1.5870018 6.9886866 -2.6243296 -7.2096014 -0.1364124 -1.588183 -8.723264 -0.20433044 -2.4379158 2.6896725 -0.34722042 5.44325 5.374102 3.304826 4.63259 5.6040125 3.463958 -5.935812 1.489998 -1.7253861 1.1407516 -2.572462 -1.5198157 -9.462497 1.0187701 10.704059 5.1107273 0.3647074 -1.0857465 -1.0691998 2.6404204 -1.6765609 -0.021728277 -1.9149657 -3.5365586 4.924755 -1.4791611 -0.41035932 -0.18271884 4.432715 0.86783427 0.76023805 -5.4712853 -2.2586858 0.3347653 6.1740046 1.8852296 -0.45558047 2.174075 2.655852 9.371432 -4.923445 2.1501312 6.3926787 4.76046 -0.68753386 1.0670061 -1.0558017 1.090776 -0.6185769 4.4309382 6.387607 4.1861386 3.749873 -4.3216085 -0.5352903 -7.641543 5.1213484 1.3820585 1.6090839 2.9639137 7.5800714 -3.5342185 5.6672616 -6.519121 -1.7187805 0.5956547 -1.1076288 -0.16231972 3.555952 4.6329174 8.143145 9.117226 3.5766842 -6.281466 -0.8923378 2.624942 -11.178033 5.1984577 8.128417 1.4151884 4.477968 9.536638 -6.1371346 -3.2633758 3.1345696 5.36816 -1.9433093 4.372073 2.8785892 11.776915 -0.7936308 -6.004626 1.4118607 0.21532796 4.312809 9.218787 -12.689145 -5.2666736 8.99681 -6.53573 1.7631739 2.7588546 -0.5795917 -5.785696 2.6008985 -4.792191 3.2393875 5.5158134 8.816826 12.253655 -0.22071522 -8.671781 1.8072314 -5.0080705 -6.1535935 6.171488 0.7467339 5.3296914 8.215135 -3.8676274 6.111733 3.58721 7.0367665 -0.89949656 1.0662913 -2.172674 -0.47691834 11.567821 4.2894993 -10.700874 -10.94285 1.528884 0.65084296 -4.235426 1.5345199 6.7593393 4.266573 -2.4560735 0.42798507 4.3573995 7.949213 2.6171408 10.378866 -2.6761837 -0.5619316 -1.1129323 1.309392 0.9884455 6.287435 4.9695525 1.0261508 -6.6274505 -0.8129765 2.6490526 3.5576153 0.57161236 -7.167481 1.1523964 0.46335107 0.09872289 0.8150507 -3.5935986 -0.2690151 4.8347707 -8.31534 1.7082251 -1.6465276 -7.088406 -2.0841699 7.4655175 -3.157737 -3.2482395 5.2209544 -5.0329 4.5350056 -15.322899 1.9714265 -4.0245905 0.7719238 -6.0314093 6.306806 -0.34927198 1.3469956 -5.341287 -3.7945802 0.11239113 0.9764583 9.475495 0.7719089 -3.588477 1.4242729 -1.0269431 -2.9451082 2.5191877 -1.3182949 2.4966602 2.062501 3.01398 -2.2693157 -3.9441245 5.6009917 5.447291 -1.3670542 -2.0121684 1.823642 1.0028014 -2.498681 5.3379655 -6.242477 -6.1941385 -4.4322047 1.2031158 -5.274454 -0.77053267 -3.6776748 4.104103 -0.081626505 0.7502715 -6.855964 6.3249865 -2.6631935 -4.975658 -3.2722907 2.1820962 2.8214006 -0.2519277 8.775952 -4.217298 -3.5835562 5.4072976 -4.119225 -5.185852 -1.0573118 -1.7483611 -2.806693 6.8549867 3.0185442 1.5980443 -0.32295805 5.5638695 4.6585197 7.779437 1.58609 4.972275 0.10580514 2.6216767 -6.631832 5.24802 -0.7939965 4.506607 5.020329	Octadecanoic acid is a C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and plastics. It has a role as a plant metabolite, a human metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid, a straight-chain saturated fatty acid and a saturated fatty acid. It is a conjugate acid of an octadecanoate. It derives from a hydride of an octadecane.
9692	-0.4032077 3.4754431 -1.7406569 -1.5613439 2.3616881 -4.691986 -4.4807563 3.3238463 -2.0833764 1.9053428 1.4219801 -3.9236088 -0.38654083 0.8432611 0.11918454 -1.4541836 1.4683034 0.3708096 -6.0275536 1.4507802 -2.3339508 -2.0171213 -1.2017958 -4.1029015 1.2478609 0.52506745 -0.8891591 3.2008786 -1.2540939 -3.8724356 -0.8430866 -1.9874578 1.7753754 2.4376826 0.21446566 2.4916637 0.100711554 2.546613 0.44672495 1.880091 -2.1557472 0.6964939 0.78193575 -1.4677494 -4.288168 -0.20917146 1.935282 0.07868403 -1.205057 2.0762613 2.35631 0.3997389 1.526938 1.9218172 -1.8221424 -1.5514238 -0.12364926 -3.6592293 -2.2208319 -2.012958 -0.6095011 -0.3311435 1.7658628 0.92370975 -1.8236909 1.3802315 0.34385592 1.8362741 -1.25628 2.9467194 0.7221098 2.4270937 -2.8916435 0.29743046 -1.4680332 -0.7048696 -2.4747684 2.688545 3.6119616 4.933337 -0.06557867 -2.4703736 -0.16333058 2.2206693 -0.5749278 -1.1942914 0.72421765 0.14082679 4.0997415 -0.7685768 -1.2348999 -1.7370707 -0.54371005 1.4969494 -0.89266753 0.27986437 0.45255983 -1.1426218 -3.0590696 0.35858268 -0.981813 -0.23553233 -2.3811185 -1.053638 1.3334479 -0.19808577 1.4135811 -2.46429 1.7699459 0.8123776 -1.6914909 -2.109707 -3.6939404 -0.71406543 3.848055 -1.4676548 2.8566513 1.0568936 0.6600157 3.5257359 1.3151393 -1.0643252 -4.012037 -0.20853758 2.5201232 -3.1429555 3.6070843 3.3859842 0.6090845 1.2681842 4.714009 -0.22488609 -3.0015578 2.901166 3.1923406 0.8211278 -2.0423205 -1.7444898 2.5979087 2.9599605 -0.31900334 -0.70455515 -0.05485339 2.506278 5.649156 -3.996582 -1.7810837 3.3669372 -4.7977366 1.3169469 5.3415856 -1.6841109 -5.3286896 0.48523962 -1.9171154 0.98205125 4.107405 0.9904869 2.0915313 -3.9539356 -2.095001 -1.0806115 -2.6620579 -2.1539857 3.1212292 -2.540644 6.138663 2.721293 -2.1500416 -1.4481758 -0.2647374 -0.69486904 3.9176478 -0.33709157 2.2503154 -1.7448039 3.8427484 0.7321641 -3.7632508 -2.6570413 4.7433124 -1.2259704 -2.7776015 -2.279968 4.0864105 1.6549791 -3.2737021 0.8445179 0.08430514 1.2606565 5.0157795 0.42634895 -0.57117844 -1.587583 -4.4032054 -0.3554449 0.8475953 1.4407551 -0.07784053 -1.1259637 -2.05073 -5.464998 1.1838754 1.8948195 0.68984634 -0.06155677 1.126831 -0.897865 3.5305238 1.8447748 -1.3157849 4.1730256 1.0504035 0.69328344 2.4351041 0.84099174 -2.3520367 0.56026095 0.119831584 -2.1028051 1.0979928 -3.0478916 -3.6111176 0.19121169 -6.2637744 0.013807118 1.3396317 -1.2006094 -0.3483712 -1.2886171 1.3394537 5.217092 -1.6042714 -0.91433793 -0.6027214 2.0124059 1.6523201 -0.61519563 1.4275441 -0.41407827 -0.17446518 -1.5086862 -1.1998518 1.8021462 -0.08533551 -2.9670022 2.0214877 0.09526234 -1.573005 2.111222 2.638909 2.5155044 0.9051057 -0.3609012 -1.850244 0.4895625 2.3317058 -4.3473606 0.7560153 -3.8188112 0.5896646 -2.781156 -2.058176 0.9310782 -0.19997913 -1.0511332 0.32311553 1.3608785 1.2323651 1.874887 0.2424603 0.70550686 2.5812824 3.4012518 4.743269 -1.2451776 1.396892 0.6352169 -0.8507188 -0.09325364 -2.5885715 -4.071465 -1.2721214 1.6010592 2.545868 -2.2176695 2.9936616 -0.14201409 1.4762931 -1.9022982 3.306186 0.24069607 2.8827145 -1.2656907 1.189342 -3.6063383 1.8013572 0.90450364 -0.6207781 2.9803045	Kynuramine is an aromatic ketone that is aniline substituted at position 2 by a 3-aminopropanoyl group. It has a role as a metabolite. It is a substituted aniline, a primary amino compound and an aromatic ketone.
216840	1.8990402 6.754701 -6.1709046 -2.7753553 0.884898 -4.240338 -7.5664797 3.628298 -4.1735497 1.3487322 4.4640903 -6.270475 1.3485761 14.412819 5.270975 -3.9380753 5.657096 0.7036644 -9.430119 3.777948 -3.5200014 -1.6683478 1.4953055 -4.8476334 0.8877953 -0.9257176 -1.8808686 6.7976737 -3.350635 -3.9576468 -2.498488 1.4041492 5.32347 4.370569 0.51357853 5.900428 0.48857963 0.9886932 -0.73256916 -0.22922793 -0.6042249 1.6263677 2.7754395 -4.826441 -0.79797184 0.6922848 11.57824 -6.4532313 0.68421763 -0.15680169 5.079178 -1.4606588 3.4071522 5.418943 -4.700638 -0.33691722 -2.7603967 -7.62825 -5.420551 -1.8245423 0.33215916 -0.07101197 -1.0955974 2.629295 -4.3124604 2.972925 -3.5210712 4.438597 -3.6241043 1.1232795 1.256285 2.4782636 -3.1336496 -3.1811566 -2.5641625 -3.9697883 -5.453359 7.998221 10.001607 9.031435 2.8893468 -4.9016943 1.663948 2.0320797 -3.1754518 1.2077322 0.9930384 -2.6227603 8.070219 -3.1956024 -4.753722 -7.812908 -0.7732928 1.498658 -0.17544496 4.009033 0.61580014 0.47162083 -5.9971623 2.4453669 -2.4481673 -10.1145315 -5.895793 -1.918751 3.8953953 0.742187 1.4121494 -5.9416614 3.1392074 -1.3521383 -3.7519329 -1.7018178 -6.9637694 -5.1388392 6.0234175 -4.8283806 4.720377 0.55663943 -0.3799635 8.276492 3.7066486 -2.4053376 -5.4669323 -1.0142382 9.4147835 -8.760641 6.6929727 2.660512 -0.84691155 2.4344523 5.2321115 0.4078569 -8.665308 0.9996919 8.916241 1.6899729 -3.1488185 -6.8243484 -1.4700211 7.8886356 -4.3795896 -0.36453736 -2.3452532 4.886178 10.144228 -4.029214 -1.3891 2.7181113 -6.700589 0.7206296 9.790229 -6.233746 -12.479691 2.5498674 -3.512214 -2.314535 2.642397 0.974294 -1.0137594 -11.406719 0.31231055 0.7539361 -7.0380006 -3.3233116 5.8066297 -3.0530894 8.950813 6.2780175 0.065771155 -4.0676064 -2.3414776 -0.4370857 8.042051 -0.24464405 3.1980984 -3.6466913 4.5818195 -0.08382466 -6.121468 0.9415945 9.006315 -0.092807025 -5.56048 -5.0042963 3.1803448 -1.3303082 -7.820909 4.4148235 -2.143206 -0.8989999 11.293515 -1.9858472 -0.08146822 -2.6176953 -5.8155823 -4.8957753 0.73898864 -2.7861266 -3.3622365 -2.735044 3.2404656 -10.559931 1.6444565 1.2737501 -0.07949923 2.9992058 0.08422235 -4.0440736 8.365008 1.9943824 -2.247736 9.554553 2.674339 5.1311636 5.764622 2.211936 -1.0331511 4.401289 -3.4866862 -3.543935 2.2245357 -10.648158 -5.130443 -6.6389055 -6.9518504 -1.7648578 11.09061 -5.650698 2.9971826 -6.550432 4.856182 10.827796 3.5702093 -2.7591395 -2.0211933 -0.39740318 -5.3295507 0.1993764 3.62409 -0.0062031746 1.7720227 -8.651723 -3.5407362 0.4276327 -1.8920894 -0.19858515 6.036257 1.631405 -4.2010145 3.6060581 0.7118965 5.865229 5.005583 -3.275071 -5.282015 -0.5534313 5.34304 -2.2786722 3.0051293 -11.593386 0.57815087 -3.907104 -8.019585 6.413064 -6.879085 0.64688885 -2.957436 1.0052567 0.35303822 8.606647 3.853958 -1.5307658 3.1349006 10.228462 8.935597 -6.596902 5.1627927 8.256012 -0.41364598 -2.9958563 -8.286854 -8.6500635 -6.7971625 8.364484 2.1206462 -3.3313801 6.707715 1.758994 4.06095 -1.4416503 2.2290494 2.3481102 5.5724645 -2.8634655 2.1547956 -4.2583876 1.0105656 4.2876267 -0.47846025 0.8908224	6,12-dimethyldibenzo[d,d']benzo[1,2-b:4,5-b']bisthiophene is an organic heteropentacyclic compound that is p-xylene in which the 2-3 and 5-6 bonds of the benzene ring have each been fused with the b edge of a benzothiophene moiety. It has a role as a mutagen. It is an organic heteropentacyclic compound and an organosulfur heterocyclic compound.
53356206	-3.925409 2.8019335 -1.194508 -1.3293657 -1.5492331 -10.098503 -8.026446 -3.5267062 2.124568 2.4165645 10.796104 -9.918805 -1.8491755 18.28993 9.176612 3.0440342 8.711672 -0.18281367 -16.553581 10.779592 -1.0650582 -6.5722566 0.17617944 -6.540453 -2.9800925 0.09147078 -2.2748113 15.223772 -0.02491001 -0.42263675 6.424989 -3.4020083 6.243 7.915487 5.264366 2.9813447 -1.7003827 4.146436 -0.16743967 -5.8024535 -2.8104165 4.129233 -2.474359 -8.105495 6.7144766 -10.528403 7.993339 -7.9024706 4.945271 9.51905 6.756353 -5.872367 6.755153 4.1669407 1.7283102 5.0760183 -6.2765584 -0.75851744 -5.7866826 -4.838368 -3.6773071 -5.503985 -6.1077724 8.747119 1.6772983 -8.781253 3.3365204 2.7412457 0.6619071 3.291236 1.8171026 -0.5185435 -0.9291676 1.8818296 -0.758211 -5.0697227 -12.078141 16.540339 9.508739 7.9801197 -2.584001 -5.61878 -1.9386878 0.8555431 3.523057 -3.1415014 -2.88504 -7.433826 16.664207 -5.2124963 -3.112028 -4.0062833 1.1416713 -1.024656 1.9187881 3.6461337 2.0821366 2.1749153 -0.7118787 -2.4596672 4.44201 -12.249068 -10.52648 -4.24065 6.1490097 6.016273 -1.2492214 -8.462954 2.6147213 2.2372026 -4.6518936 -1.326057 -3.459827 -1.0377514 11.62435 -5.654171 -1.1335764 0.17456622 4.617836 5.0251985 7.599108 2.518665 -3.8045564 -0.06771478 10.694241 -13.933121 10.562916 5.7436414 -10.864103 5.1050644 1.8517319 2.5653844 -12.2031975 3.9207754 14.52881 7.329961 2.292464 0.22493786 6.319788 10.621419 -6.4983754 -2.2188528 -3.7668173 3.8846214 10.297137 -9.387824 -3.2095222 2.7886562 -8.761556 4.069363 7.0880456 -1.4786773 -16.924694 4.4544687 -3.7364714 6.086994 10.798731 1.3438586 4.6011605 -9.340888 -11.7151575 0.5552992 -2.127081 -3.8101373 9.605892 -5.705446 15.205107 10.053754 -4.5711675 -4.530622 2.2384117 4.840701 6.6907535 -3.0066586 0.9053986 -1.5999056 4.863069 7.2918463 -5.3907733 3.0776572 1.5566055 0.33518225 -9.542614 -4.612325 6.1882854 -5.2899647 -4.3643875 2.066132 2.1654112 4.237866 1.7784715 -0.61260694 2.5932534 0.9727361 -6.052818 1.8823893 4.056203 -5.2037926 1.9336843 0.40316236 5.955593 -4.458916 5.4448833 6.381575 2.791982 -1.9073867 -3.6999564 -0.8094993 2.4483736 4.1155596 -2.5110598 3.8627567 -1.0126421 -4.7176156 3.176767 3.3117247 0.7591443 4.903846 -0.5857755 -3.4119086 6.737239 -9.106109 -4.893388 1.8430166 -7.137941 -6.17936 5.446151 -2.5340652 0.33378285 -3.9124305 6.575809 8.534175 1.139579 -2.115845 -1.4982781 2.5699353 -1.784824 1.726475 -4.5376415 -3.9545133 -0.9358016 -7.1020026 -4.7424374 -1.3918897 3.7113445 -0.40936205 3.7213826 -0.75456357 -1.4506713 -0.6133711 -0.91323847 6.917221 6.059254 2.0281498 -1.8762547 -1.3084707 2.6474721 -10.02383 -0.6342528 -3.900011 -4.207227 -7.5819964 -4.08746 3.3549476 -7.1592 -1.0585792 -1.8864353 1.6611655 1.6173519 5.3409114 2.5451236 -5.4070024 1.0318145 9.818146 12.638338 -1.8104901 5.5272117 3.6368961 3.0718584 -1.8549343 -14.006094 -6.0092206 -10.79887 7.763493 9.134002 -8.345587 2.990623 -1.0502043 8.951506 0.42305088 1.0168264 -0.19632429 13.014764 -3.8763833 3.2843084 -8.989058 0.045794368 -4.2007723 4.4306607 9.571481	(+)-(7'S,8S,8'S)-3',4-dihydroxy-2',3,4',5-tetramethoxy-6',9-epoxy-2,7'-cyclolignan-9'-ol is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, an aromatic ether, a primary alcohol and a polyphenol.
11966162	5.941142 20.492914 4.55186 -6.582937 7.220916 -25.313597 -2.5852475 15.963405 5.173011 13.418644 15.346039 -15.0907955 -0.66134256 7.5821133 5.2965426 -8.586153 8.165577 -0.5943334 -34.100784 14.520154 -19.889805 -19.464785 -18.842022 -17.784334 -15.881709 7.6317406 4.7367043 18.50714 -7.853929 -15.49629 -0.56957805 -1.307129 3.8146238 16.647287 18.982008 8.809026 3.652491 20.938929 0.5874531 5.094326 -13.22163 0.7137301 -4.762788 -8.34623 -20.706535 0.23291983 7.204084 0.45001093 -2.360771 11.149938 20.928759 0.047476828 12.556991 12.310957 18.743364 -5.2754517 3.0828388 -1.3833437 -7.9157734 -13.2214 4.1669645 -13.569272 11.941502 17.956968 -5.2936654 -0.75436795 5.8258476 1.8573868 6.3245397 4.4395347 1.1973928 8.114248 -22.041029 9.773504 -0.7929149 2.4433317 -19.08972 9.840928 5.855047 6.9031115 -9.060197 -10.623514 -1.1766113 10.388799 2.7685163 -3.0610087 12.034081 7.108762 17.346115 -11.199696 -4.311301 -0.5104416 8.22916 4.851552 -6.137501 -0.4264916 15.3073845 -3.3694026 6.444998 3.21716 10.715522 8.93004 -12.859263 -2.5368001 -2.5230892 -2.1485806 1.3134408 -0.7697813 7.5296483 23.430275 -18.151756 -4.062477 -13.840521 -2.7242033 13.702839 -2.5941238 -2.4464035 3.1928983 13.224022 14.579586 18.417315 -1.1422743 -25.855467 -1.5466233 11.49494 -23.182362 30.092958 16.223854 -3.8495317 21.859285 14.735092 0.30883548 -19.365658 21.08303 28.46021 0.52658546 7.9541016 0.85791177 29.892553 17.508776 -2.0441508 -5.2626715 3.8071063 17.753633 28.712605 -25.122717 -7.749611 27.16434 -24.479136 5.00612 16.605614 0.7558194 -24.785503 4.3247924 -8.518458 6.4469852 21.348804 21.87504 26.445126 -13.088118 -16.766502 1.4142789 -23.03899 -10.957341 9.416956 -11.796429 31.519255 13.144142 -17.188425 -1.1536176 7.4613376 13.427215 13.163741 -5.704841 1.0902082 -6.0281386 27.074236 10.908306 -3.8675258 -6.0040636 2.645092 -2.9612808 -8.375263 -1.2761285 17.225294 2.585214 -3.216061 -4.1008325 2.7387798 -0.581776 16.577604 13.4270735 3.97036 -5.1506147 -5.4220557 7.57865 3.8480043 -2.0277233 -2.1880367 -2.3349473 -9.986229 -10.980564 12.989056 16.69487 2.6727948 2.3574169 2.6361244 -3.0564423 11.727717 14.048778 3.939317 4.282568 1.5257587 1.9143491 2.0934198 12.512584 -7.4708915 6.89101 13.799115 -1.6931056 -4.1629386 -6.1537967 -9.63566 9.759344 -19.013865 -9.064205 -6.696761 2.848586 0.17091288 -1.7869824 0.4658845 12.61459 -8.593742 -6.700795 -0.6849122 2.4640574 19.44427 -4.034431 -5.113377 -5.28857 6.3358283 0.5378979 -1.5099447 -4.9209805 12.380651 -3.0024612 1.8123883 -8.998366 -4.690988 -0.6863401 15.933613 8.389248 4.3016753 0.54568183 -2.5923247 7.6389003 5.915894 -20.86664 -6.0861487 -4.179015 -2.6291623 -11.423951 -4.798354 -3.3495393 7.2971673 -3.4622672 8.865785 1.7630937 9.824853 -7.6095486 -0.7784316 5.507817 14.300501 -1.0601883 21.995625 7.0567727 -4.775313 -13.748454 0.2101906 1.9386644 0.27400878 -5.6322713 -7.5837336 0.30210838 13.151651 -9.530708 1.1240282 -7.318178 10.334422 -5.4210987 16.420406 -4.2711506 15.967327 -6.296615 3.1159253 -19.196722 -1.0109298 8.239628 7.5853977 8.8895855	3-oxooctanoyl-CoA is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxooctanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an octanoyl-CoA and a 3-oxooctanoic acid. It is a conjugate acid of a 3-oxooctanoyl-CoA(4-).
24402	1.2028221 2.717536 0.13837974 0.33047584 -0.5584791 -2.276314 1.3959588 2.0813067 1.064339 1.6388048 2.2972765 -1.1308718 -0.7849261 0.83612967 0.27953142 -0.93582785 0.10228409 -0.21487446 -2.8755372 2.2242267 -2.5647483 -2.288534 -2.7529998 -0.018041283 -2.1860273 0.47722706 -0.5422336 0.75127345 -0.81592876 -1.048242 -1.2080225 -0.04934118 1.0836874 1.0276997 2.1274788 0.9599495 0.54103094 0.97579116 -0.050329253 0.13114768 -1.9041169 0.42267027 -0.7190993 -0.8988005 -1.7209958 1.6344048 1.9627581 -0.96369964 -1.1230977 -1.1235776 2.739915 -0.88107806 1.4352841 1.1288891 2.3534057 -0.25218457 -0.26207834 -0.5405596 -1.7965436 -0.98832935 1.2985208 -1.0927274 1.0653476 1.5765834 -0.19054163 0.82967114 0.4434793 0.46959224 0.6943594 -0.23141164 0.4722433 1.0154623 -2.9412923 0.43461698 0.29742476 -0.2873332 -1.8884869 0.55474555 0.29129314 0.46611995 0.2004208 -1.500225 -0.98142654 -0.4278234 -0.8510331 -0.43974102 2.0329766 0.92868906 1.4097254 9.693205e-05 -0.46810064 -0.46641868 0.5379268 -0.5115681 -1.2457504 0.5915654 3.264188 -0.730464 1.0828445 0.11325298 1.8744062 1.2045081 -1.9799943 -0.6363485 -1.0145234 -1.1681584 0.14376602 0.24307078 1.7687265 1.6103189 -2.379901 -0.6897283 0.21724074 0.4367087 1.7575058 0.73644686 -0.660663 -1.665123 0.92412513 0.6570476 2.0785031 -0.24167724 -4.3272476 0.2695085 0.16960108 -1.1768275 2.092741 1.9524775 -0.08898145 1.7012882 1.1332444 0.65603304 -1.8012491 1.0726112 2.6153996 -0.05284349 3.1873715 -0.43389916 2.497273 0.9932315 0.39212328 0.49494994 -0.39057612 1.3201911 3.0003812 -2.1990724 -0.59617805 3.1476114 -1.0260462 0.7415973 2.3544917 0.15776476 -3.1909964 -0.7553375 -0.1435773 1.563533 2.308359 1.9951881 1.4755809 -0.36108333 -0.40950954 0.971743 -2.7507646 0.28781468 0.7660858 -2.1628299 2.966155 0.54086465 -2.1287336 -0.2189433 1.3521255 1.8153709 1.2368579 -0.48161852 -0.29821095 -0.7045653 3.0529425 1.2839426 2.2504182 0.24529468 -0.89474213 -0.0476982 -1.3840693 -0.87223774 0.4338758 0.010525256 0.31831157 -0.12703556 0.6780936 -0.3762297 1.3201885 3.0858538 1.1542323 -0.4438244 -1.3585889 1.1920791 1.7830513 -0.43118075 -1.7575995 -0.42857462 -2.346045 -1.5718424 2.7205045 2.1754098 1.091496 0.91499835 -0.030813485 0.46947384 2.0307322 2.6214857 0.101648 0.6035261 -0.46477604 0.25009346 0.11179739 -0.48011306 -0.6756477 1.5710061 2.6397798 0.46595785 -1.2749684 -1.285165 -0.48535097 1.5343652 -0.9352899 -2.098128 -0.31043676 -0.13477653 -0.42996252 -0.61729777 0.2262288 2.0117574 -0.34455547 1.2050719 -0.5964136 -0.83052045 1.335963 -1.1724361 -0.11232124 -0.704873 0.7055649 -0.5188803 -0.78502727 -0.41936398 1.8106159 -0.23732723 -0.36385 0.12682573 0.46324566 -0.49243402 0.65654343 0.122816116 0.56754 0.577746 0.37033787 0.91741836 -0.3267417 -1.828132 -0.14441623 0.4908871 0.078320056 -0.10336175 0.15075904 -0.10583343 0.97559613 -0.94909495 0.93673056 -0.9061134 0.8159133 -0.83378315 0.20168754 1.4851656 1.6925561 -1.636538 1.8515617 1.2711463 0.49061894 -2.2926598 -0.13144013 0.269212 1.6048219 -1.73756 -1.9317807 -0.1335561 1.5882168 -2.3047838 0.5055609 -0.5768396 0.040676862 0.2382234 1.3763279 -1.3759905 0.5013905 -1.3381968 0.22737351 -0.79772085 -1.379179 1.4778275 1.6869221 0.8246229	Ammonium dihydrogen phosphate is the ammonium salt of phosphoric acid (molar ratio 1:1). It has a role as a fertilizer. It contains a dihydrogenphosphate.
20843368	-3.5381382 2.6294088 0.4114548 0.2670296 0.015090533 -13.662919 0.39346358 -1.2066324 4.5044336 4.4809766 0.81406605 -7.781256 -4.4586425 6.061722 5.048331 -2.425992 1.4342579 -6.1130056 -17.033367 8.220714 -6.5115256 -7.65148 -5.5588675 -5.5325737 -4.5986753 -0.047207363 0.60143733 6.4398613 -4.3093944 -5.01494 -1.4382951 -1.3913065 -0.519366 7.982444 9.4718275 2.7223434 -5.893472 7.0899324 -0.14691372 0.78748924 -4.904211 1.0019433 -0.0625299 4.955962 -5.8871746 -1.5743105 3.2331297 1.603998 -1.1623142 13.342826 4.8400087 0.8921982 7.870128 2.3821044 7.403372 1.2922256 -4.4175763 4.9053454 -1.7691915 -3.5568712 2.5619402 -7.9047747 1.7257798 5.490578 -6.195608 0.7485307 2.492466 2.8531778 -1.4826833 -2.5956793 2.116599 2.9738653 -5.953386 0.90240955 -1.6349008 -5.2091355 -11.3951845 7.767701 1.1534864 5.1598444 -3.182008 -3.4679413 -3.1966908 4.996984 1.6696844 -2.3142474 2.4335504 2.300386 6.406274 -1.6688865 -1.3426418 -0.5478938 -2.0272756 3.2794378 0.6334944 -1.3606898 6.097469 0.5131415 -0.9104543 0.058492243 1.0300299 1.8347193 -8.214472 1.1770506 5.274919 1.13171 -2.0906746 1.4262192 1.2953408 3.5917497 -8.495901 1.9186354 -0.2525333 -2.7016177 4.813774 -3.9048796 -0.33833694 4.116825 3.9432 8.122062 6.3601403 2.1107976 -6.5270104 -4.198853 4.3894186 -9.714113 11.355238 4.897616 -5.527413 5.4901805 3.771933 0.31152052 -5.358338 9.571489 8.1912 -0.8772337 2.8959177 -2.0787468 9.002659 6.286942 -8.126611 0.25416523 1.2427744 2.1759217 16.312294 -3.7914016 -5.900686 8.238583 -7.265953 1.0658742 5.2407327 -2.2007666 -4.3571076 1.9894481 0.8187902 3.0494568 7.469944 4.7670326 11.184297 -2.3890312 -9.989945 1.2670815 -5.9010983 -0.12005611 2.6643445 -2.1983771 15.861557 4.5525355 -5.2073765 -1.2626259 4.475382 8.329662 4.8793283 0.08726233 -2.6681612 1.5474095 10.081113 9.835253 -3.6357374 -4.8249493 -3.7244546 3.953036 -4.1521015 -0.14149912 2.2558143 0.7034565 0.086160496 -3.4064946 3.9013057 1.8388286 6.5779634 6.031086 2.6174796 3.0346658 -0.74610674 2.3768938 2.5860512 2.2936995 1.9766746 -0.5339662 -1.5746734 -4.864959 5.7193766 8.332858 2.8304458 0.28105336 -0.7345708 -0.7566519 2.8472872 4.9224687 -0.56800854 -1.1791525 -4.2598143 -1.0462748 -1.7420474 6.2173862 -2.0315685 0.67874485 1.7948056 -4.9628425 -4.016732 -1.4564092 -1.2296615 5.2260537 -6.2193546 -5.3980017 -4.291957 3.3003414 1.8467984 3.8654773 3.0528755 4.59751 0.7822651 1.4922886 -1.0355173 -0.28614497 6.8782177 -0.37517768 -9.196009 -3.9703474 -1.6059363 -2.5393116 1.5892804 -1.3843167 3.2988622 2.247942 3.4364018 -6.7410426 -3.2599773 -0.8056275 2.1533797 4.3273225 -2.2914577 2.9206324 1.5534024 3.3836858 1.6351701 -8.656072 -3.8567553 2.200191 -1.4123297 -4.550805 -0.3314933 -1.113333 -0.113009766 -2.9552891 4.65291 4.318164 5.6618433 2.2647388 -0.3212757 -3.5272858 -0.3394308 6.9041786 10.88352 4.683528 1.5952595 -2.8349786 4.7457805 -1.4973978 -4.657992 -2.211998 -1.7852268 2.7506204 10.278328 -5.8818197 0.14704399 -1.5429564 9.587934 4.3615384 7.605782 -3.6810586 11.025421 -3.469115 0.7202939 -8.466822 -1.6638746 -0.356371 7.098084 2.2520514	Isobutylglucosinolic acid is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of an isobutylglucosinolate.
164628	4.179533 11.07098 -2.3664348 0.92154133 1.1935749 -10.833953 1.4958701 8.092259 8.62914 2.412769 5.0608773 -6.5596347 -1.5037907 12.039707 1.0389404 -1.5444318 5.558616 0.102935135 -17.73464 9.680508 -6.0303206 -9.387015 -9.204551 -2.9823372 -7.3134313 -0.15116468 -0.78073907 8.100429 -2.0379732 -6.22231 -0.7109591 1.3348407 3.975636 6.1034026 10.188687 3.0562437 2.3760839 6.4027987 -2.8895233 -3.4632256 -3.7681944 4.9587083 -0.026954412 -5.041687 -7.144943 1.4620916 3.705498 0.32539353 1.5034437 1.8818771 8.458628 -4.264991 4.0268807 5.3179097 6.623514 -4.2241683 -2.5829403 -3.082131 -6.759694 -3.5640483 1.710104 -1.7709723 4.2143416 7.8369093 -4.1933446 0.6357261 0.18359822 4.0054274 4.0848985 -1.170526 1.7946917 3.7944329 -9.058724 3.2098532 0.7908114 -0.9286506 -9.623354 7.430844 4.240113 3.9021277 -2.4932923 -6.6255994 1.741718 2.8113258 -3.4615352 -1.7456816 8.87598 2.152482 7.0844913 -6.327409 -2.7831237 -0.07625657 2.998109 0.84566677 -4.6035123 1.7334139 7.5260057 -1.7982811 2.5079138 -1.5578998 3.0217927 0.9991347 -10.42228 -1.9133284 4.4884367 -0.9688025 2.20075 -2.8501902 1.9652499 8.329956 -6.7318063 -2.0184255 -0.25052807 -0.59004927 9.073998 -3.017997 -0.24800757 -1.1832553 6.383057 4.585752 7.4108086 0.52706337 -15.1692 -1.9400713 5.861928 -10.273984 12.332908 5.619006 -1.4274682 8.634461 4.7481327 2.7001128 -11.80061 9.084931 16.256556 0.87898695 10.336729 1.5000123 9.884769 11.654728 1.1812856 -1.8751569 -0.8254548 5.3980093 14.347631 -5.226096 -3.3922794 13.755178 -9.03065 1.7706815 8.468095 2.5038664 -16.370405 -1.0471942 -2.0841143 3.7298315 11.805614 8.936309 7.955419 -5.5806637 -6.8695116 -0.2803905 -15.561126 -1.1472434 1.9598607 -7.134425 16.287134 4.7494283 -7.8963103 -3.4807277 4.5814137 4.4032493 8.260466 -4.1612253 -1.0306245 -2.88601 11.569524 5.49785 4.756286 5.1080523 -2.6817925 0.6127372 -3.4476404 -0.5078582 5.544097 -2.436353 0.95700383 -2.667137 0.38131768 -3.362918 6.3643384 5.095429 2.3164728 -2.3807695 -3.0961947 6.1554418 1.7726903 -3.5512292 -4.8021593 0.71897477 -3.4840372 -5.2162404 5.880932 6.571018 5.562174 4.058269 0.45462495 -3.8759022 4.4854226 7.1501446 4.5965333 2.100312 -3.181149 3.5223746 -0.80963045 3.5012918 0.09766288 4.585081 3.7161784 -3.4916017 -4.706813 -7.198595 -3.522604 2.9080966 -5.1519413 -7.8230276 -3.644851 -1.9310088 1.130653 -4.1275206 1.1897526 5.244522 0.1747041 2.0697815 -4.83562 -1.5657413 6.77339 -1.2439044 -2.811691 -3.820715 1.1738544 -4.681743 -4.1006293 -1.2680968 5.1748977 -2.0510042 0.9998558 -2.4460433 -0.5783962 -1.3308886 4.2512264 4.0965123 1.1887789 0.93798625 0.24046914 5.2926908 -0.29673064 -10.480997 -3.2520196 0.10497807 -2.894581 -2.449841 -3.4326324 1.4057502 -0.30776012 -3.1758418 2.9976096 -1.4371511 0.3619474 -1.4629797 2.241716 3.1882188 3.519949 -5.0295253 9.678644 4.909049 1.1326156 -7.3937993 0.09830714 1.0169804 1.743374 -6.26622 -4.9781275 1.1156998 3.4810061 -9.343762 -1.5093306 -2.8589358 5.135931 -0.6642432 -0.15611248 -6.1445107 10.469521 -4.4661098 0.06393516 -6.692553 -3.9276135 1.6712153 2.320447 4.9170613	DTDP is a thymidine phosphate having a diphosphate group at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate and a thymidine phosphate. It is a conjugate acid of a dTDP(3-).
86289933	-2.0701616 1.9611256 1.4190472 -3.9696457 2.1059632 -6.607541 -2.4143333 2.6370952 -3.0878975 2.1980495 6.7379384 -7.8937755 2.0346878 7.159646 0.32258004 -3.3444562 -5.1645923 -0.009010404 -10.55071 2.915483 -8.936587 -5.1775002 -5.7247977 -5.4170995 -3.8589697 5.065912 -0.7557203 4.5241013 -1.6566256 -6.3499618 -1.7484839 -5.854506 1.6989229 3.5909476 3.8321671 2.9111967 -0.6135935 6.8655043 3.6473553 6.1428742 -2.8997722 -5.780298 -4.306651 0.01317168 -6.535696 1.0960671 4.1494365 -0.9501655 -1.9996786 1.7788432 7.081213 -1.4965196 5.2897487 2.7136312 5.973885 -2.6025395 3.5989282 -1.8765625 -5.156815 -2.2118697 -1.874623 -2.3504138 3.514266 2.7695158 -3.921925 4.3858294 0.35458136 -0.42383713 1.4211012 -1.9366765 0.1456298 4.777988 -5.469357 -2.1750195 -3.920286 1.8229122 -6.1128 -1.6839911 1.2294258 6.981115 -1.1375352 -2.273176 0.17755285 3.9903035 0.7224537 -1.7225018 4.085496 4.528081 0.5038916 3.2833393 -5.5051503 0.24209303 -0.13306303 -0.9236562 -4.6327906 3.0496428 2.7062662 0.8067461 -3.243945 0.25774598 2.1496608 0.03233638 -2.5446415 -2.343934 -3.2557263 -2.4847898 2.4722748 -3.7351632 1.8788941 4.8787537 -3.9264283 -4.0957127 -5.457553 -0.8626281 4.8641715 2.1864781 4.841854 0.5826904 5.59817 3.2943327 7.1202326 -2.860735 -7.2055044 -1.3980922 2.245114 -8.874245 10.334541 8.126838 1.5026885 1.6515638 7.068266 -2.3322108 -5.610569 2.0297782 4.6972966 3.506509 1.9745798 -4.0771723 10.238132 1.3403927 -2.355434 0.027839318 5.077515 8.238217 8.937656 -5.4128976 2.559451 3.9465246 -6.34776 1.0110615 1.7036933 1.2151965 -14.220282 -1.8332937 -0.7259454 -0.09381486 4.5770426 2.4565961 5.630272 -1.9977586 -2.8799484 6.8557487 -2.9339976 -7.421549 4.2116175 -9.328643 4.1431994 4.7450542 -0.82906985 3.3077419 -0.32783955 3.6515317 2.920468 -0.90516996 3.957796 -2.8931706 9.289915 1.3302869 -1.7880479 -7.8372126 6.688467 1.1578859 -2.1177473 -4.8381815 7.5874267 -2.9415226 -9.505793 3.417956 2.4592035 3.2284322 14.364148 9.641288 -0.64757663 -5.662759 -6.071111 0.17708966 -2.2266994 1.6156987 1.7584798 -3.3529873 -2.981066 -2.763041 3.2099266 1.3359077 -0.34512258 1.9709694 1.7838296 -0.602801 6.71288 4.928383 -1.5953114 3.8809786 0.75725836 3.2664373 3.7380347 3.7437508 -3.3403215 4.495871 2.0872037 -0.5019856 1.0794322 -1.9772878 -4.9470797 -1.0262551 -9.01146 -3.5304313 1.2030467 -4.818431 -1.9948536 0.5004031 -1.0935348 7.2733927 -3.2977395 -5.3046865 6.181971 1.1090811 4.4688697 -0.8655679 1.3191563 2.8527792 3.7395859 -1.0058025 -1.1786276 -3.2135499 2.1212597 -3.061543 0.45906317 2.8694704 -3.143878 2.339942 2.984696 6.569534 2.0979295 5.2077074 -3.804408 1.9753816 5.0468216 -7.932805 1.4280884 -3.4663444 2.0695004 -4.1623044 -1.507016 -0.73781973 0.54680765 3.5622463 2.7692697 -0.069150284 6.3736067 0.58784777 -2.8401878 2.0945134 5.7753706 8.05597 8.472931 -4.4113836 4.663191 1.7723173 -2.9796426 -5.968122 -3.3938458 -4.1511593 -6.8273134 2.0579371 7.065181 -1.3649356 2.473475 -0.45155966 2.842572 -3.1201348 11.485815 3.9417202 3.463326 -6.7571044 -0.1702125 -4.653161 -3.870024 4.6465983 4.9686794 1.2639056	Hercynylcysteine sulfoxide zwitterion is an L-alpha-amino acid zwitterion formed from hercynylcysteine sulfoxide by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a hercynylcysteine sulfoxide.
71627194	10.221062 29.200214 5.951281 -13.2143755 5.7865596 -29.693739 -10.22975 16.193558 -7.9302363 21.975204 30.995827 -21.636806 4.7272983 10.175437 8.067507 -11.85792 12.855844 8.746966 -46.328476 16.129034 -19.459803 -17.524578 -16.913652 -27.927996 -22.335655 15.400502 5.926129 31.404364 -13.111254 -19.73114 0.8740519 -7.1629095 -1.3851596 20.129581 35.95202 16.91563 2.3459666 32.025272 -0.3602626 10.323994 -9.271728 -13.45525 -8.12181 -9.423098 -29.91611 2.9498644 6.1642756 2.9675744 -6.0311933 15.8713875 30.889824 7.6762395 21.734352 18.69038 21.755398 -13.985162 0.114560395 0.51288384 -6.945451 -18.440174 4.30048 -25.220396 9.269161 32.978977 0.9649539 0.027117081 6.952469 1.4736462 11.134678 -9.761729 5.3880677 2.9766839 -24.472519 12.531992 -1.295991 7.885781 -20.05188 20.550713 10.871428 8.759193 -13.578153 -7.467464 3.3162718 23.593012 4.998477 -2.7468164 10.905985 5.321959 30.336088 -22.453236 -0.7380708 3.494556 19.363379 -1.1214937 -8.732218 -2.987729 12.916434 -1.1240082 9.38464 10.806385 16.11097 11.668812 -18.535252 -2.15469 -12.469259 6.4530816 1.9703879 2.3472586 14.606498 31.930197 -23.504265 -0.094320945 -26.03693 -9.245594 12.375014 0.06806132 -13.396695 12.048748 21.994345 25.729439 36.174107 0.27938074 -21.426777 1.1791035 23.998217 -46.61579 39.5479 32.240345 -9.775192 34.569267 26.435677 -11.218236 -22.354996 22.163153 36.977615 -6.042136 14.202341 0.7961624 40.651752 20.712814 -6.1353316 -4.852676 9.573046 21.912958 38.60711 -42.180347 -12.783499 39.989098 -34.614502 2.2596192 15.93029 -2.692681 -35.429157 7.415714 -12.889771 9.032385 19.257608 32.45644 42.756794 -15.583748 -26.756386 8.669363 -24.775589 -16.197102 22.1702 -7.3373146 31.546736 26.239243 -18.856045 5.8617682 7.0967317 20.633472 10.783677 -1.9490201 1.3893306 -3.2325583 39.80719 11.788774 -13.344819 -11.352916 1.4835718 1.7440704 -11.450022 -2.3614466 25.789175 5.1637964 -6.4212146 -7.042363 9.336159 8.519951 17.100885 25.39679 3.5308385 -6.979741 -1.2248747 15.469236 9.507043 3.0201428 6.273496 2.2762341 -8.704319 -8.0128565 15.409454 14.577929 8.503604 -5.7880316 3.2129595 -10.569027 14.505622 8.379785 -1.618432 8.085058 11.660307 -10.286162 5.784641 7.004571 -4.722424 -0.52031225 20.770746 -8.073517 -9.460371 4.254187 -16.163603 12.307629 -39.056145 -2.7430894 -17.29105 -1.9119502 -5.552575 6.77456 5.8808765 14.198012 -9.081961 -12.392614 2.2860475 2.7182481 31.9377 -6.812791 -14.054487 -11.806933 1.9934739 -3.0747106 1.6862667 -8.407916 11.048662 5.731666 -0.74599653 -9.223352 -9.126939 16.684256 25.461124 9.469401 3.4203088 3.4780762 3.705065 0.5204257 16.601858 -24.912916 -19.036219 -11.040327 2.454333 -15.397281 -9.747021 -8.552928 10.137768 -2.3704453 17.259916 -4.6969757 20.578888 -9.576316 -8.613712 2.3824112 11.610008 0.411203 17.220053 24.599478 -5.588497 -11.240259 12.43079 -5.294696 -7.7180333 1.3204544 -13.314352 3.0364864 22.104115 1.914458 2.1080897 -12.384522 18.069355 5.7776413 19.455479 -1.8945017 20.926125 -5.8242936 9.243336 -18.382748 2.8884158 9.159449 7.622631 9.556273	(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-).
25245420	5.4787135 13.72598 0.043569803 -3.3525932 4.5717545 -15.079393 -5.95641 8.1638565 4.959449 7.1716957 5.547873 -11.719054 -4.193934 9.1758175 2.8128457 -3.8114572 3.2115579 0.24728419 -18.384714 7.4761863 -9.50705 -8.505329 -13.019388 -5.775849 -10.125906 4.758716 -2.6715677 8.455788 -0.61657 -10.147657 2.4902525 2.0256696 2.1557968 7.300043 14.271918 -0.31644595 -2.472653 9.941864 1.4977733 -1.8743502 -8.768488 1.4527804 0.27999678 -0.96392894 -9.847275 0.7477167 3.3711147 0.89387494 -0.80403346 4.878446 9.520258 -2.0290098 7.6194706 5.278588 8.02536 -2.1030228 0.36382216 -2.0853906 -5.9851685 -6.29026 2.69736 -7.516741 3.8590422 7.619446 -5.052094 -0.51898617 1.6140034 2.8441951 2.0505722 -1.4376999 -0.42790464 4.2707906 -10.90865 0.19288528 -0.9532987 -1.9297194 -11.615441 9.401911 4.4796224 4.5145335 -3.1240814 -7.4796286 -0.08194007 7.700509 1.2532628 1.0833284 10.215098 4.1001325 11.336643 -9.648733 -2.4622145 -2.1312482 1.7590961 -0.028267384 -5.869981 0.75944614 6.105552 -1.9849503 1.0980965 -0.114917904 5.192118 -2.1536114 -11.111496 -0.43802533 3.195104 -0.3015809 2.416062 -3.4062545 2.1736052 12.886386 -8.484916 1.142061 -4.925866 -3.4977612 11.600088 -2.749347 1.0210241 1.4264317 10.399057 8.969289 13.35101 -2.9142835 -16.522293 -0.19582164 10.679671 -16.48054 21.339878 9.179958 -1.8038837 12.436868 6.1549487 0.68614715 -12.12588 12.174745 20.083725 1.2039852 7.218837 -0.9197288 14.320018 10.7596445 -1.5677737 -1.6786819 4.036583 8.204977 16.159441 -8.904152 -5.504796 18.49157 -15.029724 2.569228 9.760961 0.85412145 -14.018878 -0.67989063 -3.7524614 1.7365047 13.925189 11.696748 15.234818 -8.407848 -8.640757 -0.45720866 -16.292818 -5.291697 2.3627005 -9.19317 21.905113 7.3625746 -5.141331 0.07769857 3.355927 2.3584824 10.099239 -4.288862 1.5029693 -2.5683331 8.678065 4.3369446 1.138018 -0.016503148 -1.3957227 1.6235104 -3.4869432 -4.993788 10.243227 -1.6725789 -0.029288752 -2.5544918 0.9449235 -2.1073787 14.9847145 5.904942 1.7010001 -1.4692683 -5.251207 1.696035 -0.8719246 -1.1978849 -1.1317086 -0.95296913 -0.62645924 -5.791145 7.67457 10.443637 5.125939 1.9418153 1.5480355 -4.3758597 5.646508 8.555144 2.218147 2.3321118 0.8260015 4.56538 0.37739614 8.814322 0.041593164 2.0404377 3.9014294 -3.6658936 1.1736181 -11.741502 -5.8124194 2.2943907 -9.948266 -8.287925 -3.4756217 -4.223109 0.03418526 -2.4876857 -0.42938763 5.054548 -0.9126762 -2.7563813 -0.39006644 3.764335 10.853814 -0.7301457 -2.436006 -3.6863544 1.747462 -7.8950653 -4.929116 -1.1277466 4.3803587 0.037995756 2.5576775 -2.813559 -1.2826853 -1.0701938 7.5336776 5.4907894 1.1357977 1.0137045 1.6528524 9.266691 2.9234962 -13.946498 -5.493811 -6.0899863 -4.428784 -5.0754547 -0.9924872 2.7314596 2.025116 -4.3884068 0.49767417 1.6575172 4.251039 0.34155253 -2.6845577 5.652313 6.8110123 -0.44919956 13.786029 3.731956 1.6496406 -8.102154 -1.035342 0.8576064 1.6402874 -6.2511525 -2.1450572 -1.0396184 5.257033 -8.349074 -0.6202438 -6.576907 4.374306 -3.2413676 7.7572227 -2.1500447 10.511757 -3.2186654 2.8038752 -11.203741 -1.2077308 1.79903 1.943552 4.523035	(R)-lipoyl-AMP(1-) is a lipoyl-AMP(1-) obtained by deprotonation of the phosphate OH group of (R)-lipoyl-AMP; major species at pH 7.3. It is a conjugate base of a (R)-lipoyl-AMP.
145712508	4.5741143 8.051766 -2.2011788 -5.124145 -0.3624156 -2.0976574 -9.281119 4.1956854 -3.983931 4.192874 9.511352 -7.76498 0.9684644 8.052068 2.5010579 -0.4651668 7.8297906 2.9745724 -8.888388 3.4196017 -4.339543 -1.4976397 -7.0689435 -7.2185793 -2.456261 -0.17092063 0.36868265 11.177355 -4.1731977 -3.4697652 2.3802185 0.011252165 2.0084505 4.308116 6.626787 3.0152087 1.8297551 4.1621523 1.0131205 -3.2733052 -2.6517134 -1.0978682 2.613608 -4.3867707 -2.2495484 -1.1576172 6.327961 -3.8728015 -2.2305048 3.6574798 8.033571 0.046190202 4.3696938 4.547406 -1.1132215 -0.9063104 -0.5267753 -1.0064824 -3.9236531 -2.2989695 1.7092553 -2.692145 -2.1859465 6.0317826 -0.46983886 2.317796 0.2709964 0.21429761 1.7108638 1.6824167 0.9590529 -0.06456581 -4.1370955 -0.27772617 -1.1780944 0.3145006 -3.3991477 11.063927 8.480617 7.5707026 -3.2239237 -3.7188497 0.6105439 6.0177817 0.8986982 -2.7939665 0.6536864 -2.553446 13.784768 -6.4199314 -1.6240041 -4.589204 0.018930309 0.5723676 -2.1194654 3.145021 0.453265 -2.4566107 -3.6942842 2.384511 -0.3669383 -5.0590515 -8.65585 -2.902176 2.0184355 3.0004172 0.37841123 -4.5434337 0.9878397 5.4311504 -6.2194214 -1.7511696 -4.3257747 0.50811213 7.483111 -3.9827204 -1.581839 1.834836 6.0794144 9.168954 5.130282 -1.9804761 -5.892118 -0.75493985 9.915257 -10.7900715 11.603876 6.3237643 -0.71076596 6.693953 6.893164 -0.2729609 -9.297515 5.662838 11.164505 1.6407696 1.4567454 -1.5967607 4.7570934 8.035653 -1.437485 -1.5776868 1.128762 6.598815 5.849946 -7.865493 -3.7872941 7.5647635 -7.1313524 1.7156678 4.2125793 -1.0585415 -10.766114 0.3909942 -2.5384786 -1.2724597 4.2051864 3.1074793 6.095407 -6.4326825 -3.7001104 0.15371493 -8.943074 -5.1945024 6.1623125 -6.0280585 8.76756 6.1998005 -0.6154217 -2.2027125 -1.7657343 -0.54739904 6.3236823 -3.3929923 0.7329153 -0.8785744 1.3539668 -0.44947273 -5.8399463 0.76456434 3.3059518 -0.0032038689 -3.890651 -2.3419247 7.0292206 0.46240222 -1.2661688 2.840176 -1.3328743 1.5388486 8.026972 2.6625133 2.4587524 -1.677398 -5.1049643 0.2529997 0.3971523 -1.657761 0.76030266 -0.14806429 2.3772755 -6.63638 3.0346246 3.9145634 1.0217416 3.6990547 0.16304263 -2.6434598 3.3277533 4.626288 -3.5684922 5.960321 4.2276773 2.0765345 5.798801 0.62791795 0.041592248 -0.6847526 -1.4168239 -0.6071625 4.8135295 -7.0614047 -8.072779 -2.6620152 -7.824592 -0.9631852 4.8581634 -5.902436 1.3767533 -2.5334864 -2.668903 5.572801 2.7108808 -3.1825643 -0.25547868 3.746352 2.5475855 -0.00412656 1.4352808 -2.3611977 0.9605388 -7.7339287 -4.4547687 -1.1965317 -2.5757322 -0.13585274 5.360857 1.8503009 -4.2392073 4.6049056 5.3121357 4.4707203 8.289708 -0.80829436 -4.3977003 0.78244495 6.485803 -10.170738 0.67001915 -7.925706 -2.7711136 -2.839776 -5.531344 3.4738863 -5.4687366 -0.2973717 0.27594993 0.23919666 5.1582313 5.3711658 2.326088 -0.98558235 1.6241562 7.332271 11.757445 -2.8934343 0.55689955 0.62850684 -0.69924015 -2.9299495 -8.881986 -6.743202 -7.7528267 3.8894868 5.6087804 -3.8991008 2.4836526 -3.2179039 5.2772927 0.29223478 3.243394 1.6079792 8.144104 -1.0333534 3.7056704 -6.225512 2.005887 0.17032391 -3.0770838 3.1117854	Pibutidine(1+) is a piperidinium ion resulting from the protonation of the piperidine nitrogen of pibutidine; major species at pH 7.3. It is a conjugate acid of a pibutidine.
45480541	0.9543505 12.661552 -3.037197 -6.869843 -3.8804085 -5.437245 -10.900053 4.913729 -1.0140798 3.7231371 11.06345 -14.165026 -1.5599376 16.33247 1.5841743 -3.5895672 2.346483 -0.1766991 -17.607706 5.2409425 -6.521137 -6.0287657 -2.9161055 -6.042514 -4.8669972 2.098909 0.014810488 7.0574718 -3.0810065 -9.493668 2.3402426 -1.302963 0.9774277 8.975832 5.46205 7.467485 -0.49345237 4.0618033 -2.8419478 -0.58208525 -1.4208916 1.2588646 -0.84892577 -6.0653853 -3.5864139 2.2721488 7.3770328 -0.16003937 0.48442942 6.17567 7.6316156 -0.5107919 3.2667418 6.5007567 1.0833695 -0.7019557 0.7202419 -3.394487 -5.0870714 -1.9802377 -1.6395937 -5.2123 2.6280243 3.686348 -3.9392786 -3.1975968 2.732654 4.3267255 -3.818618 2.673911 2.9785335 2.424664 -5.50439 -3.059684 -5.1645355 0.7763272 -4.9609394 6.91852 8.548355 7.317511 -1.5483818 -6.6527524 4.290968 3.0893192 -1.365595 -1.2714099 3.7690384 3.941231 10.157562 -6.12569 -4.614218 -6.6842866 0.2545552 -1.4216486 2.1902127 8.22579 0.61724883 2.694721 -3.853161 3.7779455 -0.2645574 -7.410524 -8.956198 -3.7799613 4.185772 -3.7677913 -1.2423372 3.5831113 -0.46624246 2.969091 -4.0820465 -4.566781 -5.9970493 -5.711263 10.944848 -4.7141476 0.45822233 2.9416385 4.4082713 8.39876 6.1096735 0.16915515 -11.901631 -1.6783683 6.7957883 -5.5027804 11.453897 8.324718 -2.3212059 3.8674066 5.995692 3.0607367 -11.91288 1.4101552 14.070812 1.3380533 1.1256157 -0.9760433 11.099453 7.7086816 -5.202437 -3.9751396 -4.3965964 6.7196703 10.882188 -8.196347 -4.4930043 6.854589 -6.903345 0.7566943 6.8631806 -0.0061902776 -18.264507 1.9052008 -1.0539219 -1.0621952 7.358038 5.930979 3.042602 -8.30724 -1.7215104 -1.3744422 -9.155388 -4.5596075 6.24184 -5.7128754 11.567648 2.7566445 0.45545727 2.8415697 -0.26945654 -0.2655453 8.233481 -5.0488772 -0.64871275 -1.0710882 8.681779 6.60677 -0.85038877 -1.0276697 1.4984534 -2.5900946 -5.0768375 0.44537705 4.575526 -2.4205163 -2.053909 5.889286 1.8434881 1.2323271 8.065671 2.565425 -2.756867 -3.0070705 -2.117534 -0.01690748 -2.5493672 -3.4322498 -0.94358736 -2.9592154 4.108441 -3.2419078 0.9158508 3.165176 1.8258724 3.0410585 -2.0500815 -4.3176484 8.684607 1.6190947 3.0228932 7.2878 4.3311853 9.281629 2.6952224 4.6039596 -0.20722301 7.257686 0.07519354 -3.53562 0.6849438 -13.014907 -5.130081 0.24637385 -11.167455 -1.2032337 6.279664 -6.3641543 -0.2822796 -3.3997211 0.76938224 8.45015 0.8696459 -3.5253818 0.55405056 -2.9704907 1.4811896 2.5039785 2.2431118 -1.6761652 2.1957293 -9.804799 -4.422165 -2.1924083 5.525545 0.12317088 2.7654166 2.9232068 -2.0849912 3.3684456 5.7345967 4.7720165 6.5627427 3.3406165 -3.2896965 -2.2303956 3.2185006 -4.131764 -0.5623129 -5.6905046 2.9822328 -4.047568 -6.412969 6.648953 -6.117165 3.5751805 -0.810629 -0.59541744 2.1883655 1.7479126 3.8967068 0.15672205 -2.408198 4.765028 14.351974 0.68699574 5.582469 -1.0538313 0.39307758 -0.82045394 -2.9731894 -4.65713 -0.8521375 6.148464 8.598618 -2.6524296 -0.80439067 1.0468924 6.1616316 0.20102577 0.9419543 0.0662062 10.730886 -10.574501 0.15178883 -8.29155 -2.1408708 4.1771173 0.15212062 2.5964067	Riboflavin(1-) is the anion resulting from removal of a proton from the nitrogen at the 3 position (between the two carbonyl gropus) of riboflavin. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a riboflavin.
6166852	-4.147168 8.11112 -4.996746 -1.2034936 -0.9765262 -7.530492 -8.03826 2.2676132 -6.9713902 2.8644931 8.337943 -6.019255 3.2120059 9.789158 4.1945634 -3.030318 2.6572993 2.113635 -10.785778 6.3562765 -5.599263 0.6192386 -0.81469274 -7.192118 -0.5961342 -3.1661901 -2.4548106 8.15063 -2.8143518 -6.736251 -3.4328027 -2.7762892 3.7455525 4.236227 -0.3576335 5.4487205 4.719733 0.7477239 0.7356423 -0.34576288 -2.8720036 4.123902 4.9124556 -4.894737 -4.3572874 -5.4855013 11.170703 -6.234858 -2.7304754 -1.0179492 12.039786 0.9970474 3.982917 3.5562067 -4.6097803 -1.0307713 -6.195426 -7.845337 -6.5395794 -0.6838042 -0.7427725 2.0235417 -2.9737663 4.0055666 -1.641093 4.6397805 -1.9180493 -0.1459752 -1.6765871 3.7286713 -0.20318916 5.4816046 -1.8742703 1.0277056 -1.7275223 -2.6174464 -7.4571486 9.498178 8.361818 10.345749 4.3627434 -5.004776 3.8932757 2.7291574 -4.8512735 -2.8045764 2.6175537 -5.565748 12.544836 -4.114842 -2.2642531 -10.347591 0.6953241 2.2611825 -1.7671697 2.9316142 1.6222513 -1.3298936 -9.008515 0.71664345 -3.3890495 -5.4391255 -7.3524065 -2.0118377 5.7779346 2.1360774 1.5866737 -8.054931 1.5259374 3.8336492 -2.3622105 -6.5613585 -6.8773665 -5.4445963 7.070554 -2.4972646 4.914569 1.0868742 1.0884168 5.782133 -0.7453129 -2.7814326 -7.5262604 -1.765838 11.695684 -10.190294 6.3624296 6.39125 2.4758255 2.3694403 7.5086455 -1.0404098 -10.865612 1.8423476 9.111086 3.7020466 -1.3213031 -7.6159363 -1.2474257 6.853123 -1.5183872 2.115556 0.8420923 5.123132 15.430976 -5.528827 -4.206135 4.2042065 -6.1444263 0.96528244 13.862782 -8.931156 -16.249 3.5892558 -2.4333546 -0.67894745 2.7462957 -1.3831009 -0.31751126 -11.3380995 0.2098817 -0.4784029 -8.258318 -0.519494 6.82452 -5.0571747 15.53715 6.5172524 -6.1784787 -6.2722254 -1.0155694 -3.2707815 10.063474 -0.83307534 5.9037585 -5.825269 5.94043 -1.2351141 -7.199671 2.7584643 8.985505 1.5704315 -7.5061836 -4.1052146 3.4309077 0.17633703 -11.563689 4.5563817 -3.3081882 -1.3849401 10.043358 -3.3804727 1.4630601 -4.6832113 -6.08857 -2.3648164 7.205345 -0.44025648 -0.094639346 0.54382104 3.0332906 -14.206548 2.4417763 3.8960435 3.5367396 2.2899747 1.4169565 -6.4226975 9.276766 4.2074237 -0.10273682 10.229384 4.413106 3.053192 8.063522 2.214511 -3.4471264 5.1138716 -1.0750477 -3.2241478 5.8459034 -14.832958 -7.0135355 -5.0556283 -11.545722 -0.8712804 8.967142 -5.2780843 0.94195586 -3.449806 4.354067 14.409031 5.422184 -1.3496372 -4.1164207 -1.5076392 -7.23071 0.8029628 1.5023559 -2.4009945 -1.0661734 -10.079493 -6.313615 0.14814414 -4.1992183 -3.9184847 5.6454625 -0.45161822 -8.470557 2.9604418 2.5202975 9.824686 7.3368335 -1.9973441 -5.9906697 1.0523484 4.439216 -5.338626 -0.40393007 -8.169987 -3.397897 -2.9827347 -10.346818 3.4366348 -9.573216 -3.8067756 -3.03162 1.6612489 1.7444477 6.5296006 2.9684196 -4.1984906 1.7115362 11.517434 12.081914 -6.516537 5.466814 8.992051 0.03292054 -3.2355888 -11.956876 -11.2983885 -10.373799 11.244712 6.0068536 -3.8991559 4.964816 -0.09480311 6.137917 1.1714301 2.0027597 1.790773 9.850831 -3.0540965 5.093545 -4.414124 3.0301723 1.4406937 0.17269616 6.1232305	(5E)-5-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one is a member of the class of thiazolidinones that is 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one bearing an additional (4-methoxyphenyl)methylidene substituent at position 5. It is a thiazolidinone, an aromatic ether, an olefinic compound and a sulfone.
25203682	0.71756417 1.1171424 1.6579446 -2.283731 -2.9396076 -3.8662827 0.49630708 1.4562083 -0.6858931 1.0425009 2.8296454 -1.641603 0.047284618 -2.0739677 -1.8291297 -1.9205596 -2.9241118 -0.10501793 -1.0636338 0.4220672 -4.4908614 -3.3560345 -2.6075912 -2.594499 -1.0220789 1.5380094 1.2482967 0.18429977 -0.011139363 -2.8623714 -1.5073421 -4.1276016 0.16883901 1.6654012 1.7216835 0.54660434 -0.17104796 1.3540744 1.043638 4.544006 -2.2624354 -2.073863 0.49434814 0.16310886 -1.424002 1.5826136 0.68046415 0.3820138 -2.348954 1.045995 4.6517577 -0.10307671 1.3279791 1.9905308 2.1814468 0.3253315 1.7340038 -0.89070237 -1.5119048 0.6350696 0.45186007 -0.019272055 -0.027560446 0.36253685 -1.8260177 1.8765234 1.796515 -0.4494233 1.3135582 -0.75045526 1.2739161 2.2419152 -2.0584397 -1.7632363 -2.8864565 -0.6550499 -2.036584 -1.0819502 -1.152462 1.9743925 -1.6999576 -3.2167523 -0.79396397 0.6350672 1.175253 -1.96343 -0.68269914 3.0391593 -1.296757 2.2917252 -0.66514224 0.368289 -1.3461257 0.67795 -2.6608698 1.5345155 1.1897244 -0.9715195 -2.1658108 -0.8520517 1.462084 -0.68400127 -1.6854545 -1.8033167 -1.2413743 -1.3800105 -0.13937946 -1.5657896 -0.54749966 0.6353915 -0.5630906 -1.7439837 -0.88981116 0.7790408 2.510219 -0.030933589 1.5739108 -0.729105 2.2621624 0.40592632 2.1249294 -1.5032104 -2.0404809 -1.3586444 -0.2851088 -1.5045891 2.7958097 3.6795595 0.3573445 -0.8456398 2.4131703 -0.014484461 -2.6282563 0.94962335 1.5820141 1.3067405 1.2659056 -1.3033938 4.050422 -0.88534427 0.28019696 -0.21643361 0.88899547 3.3413496 3.5067112 -1.5782493 0.5731662 1.9175757 0.8115975 0.48596206 -0.18461895 1.1075468 -2.8973548 -1.6499841 1.3438656 0.13099444 3.1336837 0.35715878 0.6234915 0.16081642 -2.7698393 1.5170474 0.14239989 -2.4126136 0.15075919 -4.988262 2.5595546 1.0110724 -3.0418131 2.0245597 -0.15501375 1.6544015 0.24113148 -0.18164636 1.2643526 -1.1239917 2.3403916 1.7203584 0.3147198 -3.7492795 3.2522786 0.48989454 -2.2175193 0.9559281 -0.22654833 -1.1336939 -2.4018774 1.1073937 1.1899867 1.8019863 3.1789374 4.0430403 0.8323392 -0.5305212 -3.1867461 0.670647 0.982512 1.0680888 0.2807767 -0.85005677 -3.260666 0.2791741 0.97046185 2.336167 -0.7490797 -0.4715691 1.9769114 0.45293367 1.3614342 2.1798508 -0.7955014 -0.7823559 -0.3912037 0.3129921 2.312475 0.1124754 -2.7704856 -0.9469816 0.85345167 1.4233809 1.1342595 0.97097105 -1.5886124 0.8673343 -3.364044 -0.80853975 -0.02407588 -0.4953807 -2.5059047 1.3131082 -0.49736148 2.582712 -1.8025024 -0.45106566 1.9433836 -0.94525516 1.7165315 -0.8801129 0.4799806 1.1291387 2.4798036 0.018239789 -1.6797817 -0.61091816 0.8013895 -2.4337606 -0.4804986 2.257788 -2.3494616 0.39017344 2.5765185 1.431975 -0.20684774 2.2430472 -0.8920125 0.5028958 1.6606503 -2.7917473 1.6871794 -0.80812925 1.1687087 -1.0806643 0.876812 -0.24596374 -0.33670443 1.1743606 0.69356644 0.21606338 3.3687932 -0.97940564 -1.0286192 1.2414545 2.5377872 3.5212297 3.0119963 -1.0872318 2.1864262 -0.2972256 -2.4783204 -1.3899125 -1.0626314 -0.88236773 -2.425607 -0.75312823 2.8163605 -0.58378696 -0.121932566 0.19571088 1.0260458 -0.08997242 5.586221 0.6371236 1.8054229 -2.522911 -0.43398762 -1.9802215 -1.2222414 -0.22170025 3.1864862 0.46279496	Aminomalonate(1-) is conjugate base of aminomalonic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is a dicarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate base of an aminomalonic acid.
734154	-0.648926 3.3266382 -0.33103833 -2.0703657 -0.5719281 -5.3567877 -4.893428 0.45952588 -3.2663124 2.2352607 6.1651297 -3.9514198 2.0875657 4.51539 3.048857 -1.4849814 2.1838455 0.5852912 -6.6113777 4.241925 -1.5984578 -1.4150854 0.71681845 -5.0676584 -1.767365 -0.58222723 0.85980827 6.271729 -1.6258 -3.0924892 -0.40253478 -1.022442 1.4482164 2.2919657 2.181526 3.438684 2.461065 1.8392465 0.8565894 0.7669258 -1.324051 1.9733249 0.21733491 -2.5593503 -0.63798755 -1.617746 3.1401014 -2.8318887 -0.3755625 0.4708154 4.200961 0.015157446 0.58019805 1.4925872 -0.96863544 -0.1525678 -2.1027186 -0.84145176 -1.7572922 -1.0346069 -0.73333275 0.088895634 -0.85527444 2.7417078 -0.84413666 0.7835202 -0.24405223 0.07210383 0.9287721 -0.4990816 1.6088089 1.6883162 -2.523655 0.58182275 -1.4278053 -1.2854947 -5.0110493 4.8987045 3.413903 5.0147257 -0.11657623 -2.4932456 0.07970349 1.1028075 -0.5069737 -1.7564571 -3.2328796 -2.4365854 4.3025413 -1.0114055 -0.81843346 -3.0462384 1.9148862 1.1346915 0.8043819 0.25198007 0.021657318 -0.9971267 -3.5168068 -0.32071775 0.06930902 -2.6325717 -2.7897756 -1.8980405 0.34174585 2.020965 0.005658011 -3.5107572 1.8227718 0.6843507 -0.71100765 -2.3753667 -4.3576846 -3.2112818 3.352108 -1.6171645 0.9386771 3.3431175 0.5207275 3.224165 2.2930179 -0.9380015 -0.28429046 -0.7790634 4.3760524 -5.166679 3.3422303 3.3766313 -2.0635667 0.7623819 1.9853277 -0.46150595 -5.304796 1.288007 3.6079109 2.0906117 -0.86331576 -3.149805 2.3635888 3.6361775 -0.8334815 0.82796144 -0.4728709 1.7402098 5.5927315 -5.975565 -2.1992426 1.3382473 -2.2799156 0.9727044 3.4746058 -2.890489 -6.22595 1.8969378 0.12249078 0.94555724 1.2034721 0.009930566 3.0548189 -4.3375864 -3.1895568 0.6848695 -0.36273223 -1.3839265 4.1392913 -1.2804017 5.515944 4.4395914 -2.1366782 -1.417097 0.6195466 2.1861987 2.354327 0.33959985 1.3222405 -0.7163571 3.818003 0.7040608 -3.6475315 -0.8756444 4.29251 -1.6532836 -4.526619 -1.3405021 2.2743318 -0.17581898 -5.027432 0.69090873 -1.3892727 0.028965574 3.2409797 -0.12783404 1.537873 -1.4236283 -1.1078867 0.8676581 3.9245358 -1.3476238 1.1782303 0.102118984 0.8295677 -2.6705017 1.1684818 1.849423 0.3075812 -0.17792192 0.92596847 -2.1287775 3.8908982 0.8111514 -0.86960226 3.796054 1.925519 -0.65213275 3.8151073 -0.17194873 -1.0287046 0.19971505 0.80109614 -1.4531525 1.6950287 -1.3889161 -4.575579 0.34069523 -3.4544013 1.191238 2.0040653 0.43859193 0.5628834 -0.5181385 1.6362509 5.412544 0.34121835 -1.6185336 -1.4749354 -1.2906477 -1.7674257 -0.79499424 -2.0881782 -1.3680836 -1.0550568 -1.9211029 -1.0664533 -0.38152963 0.15966077 -0.43171403 0.2948576 -0.22223943 -2.5822155 1.5983349 0.8075878 3.349167 1.8301704 -0.44574425 -1.8372871 -1.4446824 2.69757 -2.1513863 -0.16459548 -3.3596573 -0.8487515 -3.0911603 -3.6576815 0.3386463 -3.3003902 0.34589466 0.99932146 0.5299138 0.37397864 1.2612827 0.43931895 -1.9528909 1.6606694 4.3232064 2.9412494 -0.8316433 1.1999975 3.025052 0.42070067 -0.8868795 -5.648654 -1.1750908 -2.8991241 3.4368582 1.5905497 -0.5442535 3.5773702 -0.51826584 2.3029623 0.7541541 1.215228 0.43949515 2.5974047 -1.6348875 0.9014869 -1.4672686 -0.029784337 0.33486483 2.0582407 3.6329207	(E)-2-methoxycinnamic acid is a member of the class of cinnamic acids that is trans-cinnamic acid carrying a methoxy substituent at position 2 on the benzene ring. It has a role as a Brassica napus metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of cinnamic acids and a monomethoxybenzene. It derives from a trans-cinnamic acid.
71581207	3.0554693 8.489331 3.4177299 -17.15022 2.4814324 -13.465727 -4.762888 11.802759 -11.233207 5.6276817 10.656911 -21.125937 -0.29201737 -5.6912746 -4.741469 -7.247355 -6.472592 7.7532134 -19.760513 -0.103654705 -15.457713 -9.709972 -1.4684606 -27.58629 -5.854286 16.46952 3.2300708 16.304094 -11.648782 -11.4621935 4.2413087 -11.01183 -3.3305914 12.766903 14.450326 13.210168 -11.995665 26.936466 -8.201856 16.028173 -5.433724 -19.209494 -2.4012032 -4.3215737 -20.954063 -1.3133019 -5.6315928 8.646327 -1.6823897 16.714148 14.584121 8.0208645 11.093933 11.024294 10.957811 -13.871011 6.588313 -0.09005092 0.9385094 -7.013352 -5.052524 -23.999115 7.2465196 25.842987 10.6684065 1.6823944 1.1418186 -1.5178413 2.5151486 -3.5877838 -1.4018946 -0.8456273 -10.3679905 11.62456 -6.473366 0.7326244 -2.8829687 10.739803 3.024289 4.869814 -16.476557 -4.0161166 0.91332597 14.288147 6.4691405 -4.454589 9.863705 7.63719 27.035414 -9.717056 4.0784316 10.009816 9.075434 -2.5926404 3.3317761 1.3623546 0.5326297 1.6606431 6.9238906 17.263996 11.978232 10.500929 -10.80254 -3.791612 -14.441636 7.4027743 -0.6557736 8.659296 6.3320312 17.74936 -11.038222 7.8757634 -16.474247 -2.845336 4.5296926 -4.959774 -3.6002076 9.537567 12.643897 21.148712 22.204071 10.869611 -17.5201 0.1310332 6.569114 -27.574528 14.992762 24.42597 0.8573445 9.8738785 25.191921 -11.642928 -9.751028 9.470875 14.236957 -7.2809114 6.9867764 5.1775403 29.462297 -4.4185553 -15.712383 1.0689634 2.134909 11.9709835 23.56285 -31.856377 -9.938359 20.742214 -16.493366 2.3554578 6.3139668 -1.3392844 -15.1797085 8.479771 -9.177641 6.114421 12.424162 20.921606 28.329481 -1.0062416 -18.32124 3.6709194 -11.740846 -16.772953 14.3809395 3.6867898 14.849395 15.767285 -8.040612 14.358574 5.436262 20.581472 -2.7242405 -0.042787418 -6.9140897 -3.3019168 29.275736 15.327757 -28.994333 -32.155613 2.6291268 1.8747423 -10.695044 5.1932254 15.37607 9.462288 -3.0098588 1.7012358 13.425442 21.170227 6.355226 25.71367 -7.165985 -3.4085553 -0.5647435 3.26092 1.3461615 14.682536 10.133479 2.0772429 -12.360269 -0.96773547 7.895961 7.7749286 5.1211348 -16.606827 1.4482427 1.3350354 2.0224605 1.3058121 -4.15051 -3.6095138 8.379644 -16.26532 -1.9538889 0.8511622 -15.973281 -1.4146159 17.465849 -8.7298565 -7.1851115 10.49874 -8.585448 9.42835 -36.582607 3.4882898 -10.847378 2.4171786 -15.904889 19.006247 -0.56647843 4.5585136 -13.080664 -7.931914 4.317154 -2.1325126 20.854946 2.0088286 -9.238792 2.3046393 -2.621201 -6.09217 8.004703 -5.7001147 11.190872 8.375719 2.8724172 -6.80706 -9.384943 14.74763 13.055579 -0.5556765 -1.9789041 8.272238 1.3775225 -7.1766706 11.752153 -14.928235 -12.918255 -4.6757283 3.6962578 -11.55637 -1.3240103 -7.5278435 11.010201 1.1405551 3.038676 -11.449853 17.047113 -8.10793 -8.500471 -9.52216 -1.7621933 3.9323921 6.132505 21.78125 -8.093339 -8.353947 13.65378 -8.276781 -11.626642 -1.6730815 -5.760855 -2.4364834 21.216007 7.184516 0.32219183 1.2216754 14.58315 11.615716 17.289717 4.9067144 14.514928 -4.9550185 3.9746318 -18.693262 9.032844 -0.8574294 9.790666 10.90983	N-(2-hydroxyoctacosanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
71602	-2.065244 3.0188878 -1.4278857 -3.4199574 0.88450384 -4.4967346 -2.9594605 2.5921788 -1.8768314 2.3931155 3.1525357 -2.4638703 0.8647538 -0.6492894 1.4946015 -1.2267268 0.6510926 -0.05179678 -4.4020023 3.0849955 -2.9329615 -2.7497802 -0.85254806 -3.8362367 -0.1749784 -0.64336276 1.5459937 3.4530482 -1.577215 -4.2491546 0.46250182 -1.9174472 2.3978858 2.6897826 -0.3914499 3.5079887 2.7985535 1.5602759 1.525052 2.1540177 -1.0836974 2.654729 0.37113371 -0.8257325 -2.0037336 -1.8553885 3.0543814 -1.4048076 -1.5922462 2.9741132 4.2554874 0.30017078 3.2904565 2.0874848 1.2018775 -0.6711059 -0.71775365 -0.9896663 -2.1431336 -0.1137965 1.2129359 -1.420666 2.1928034 0.8230367 -3.076003 2.272318 1.1011409 -0.018403724 -0.23615877 1.6940466 -0.0075318515 1.9859694 -4.0350614 0.5766003 -3.0197222 0.80828 -4.650241 0.4824791 2.6389046 3.8793995 -1.1842983 -2.1649003 0.35304764 0.89177763 0.43312806 -2.3999393 0.5499452 -0.96739733 3.2591383 0.6317153 -2.422234 -1.7893395 -0.84934735 3.3017554 -0.3786708 -0.41302288 1.0514467 -0.35800174 -3.2958004 -1.6903207 -0.16954234 -0.6277511 -2.9786448 -3.352675 1.4338332 -0.49370676 -1.6941643 -2.6227646 -0.38323706 2.3833158 -1.7327311 -3.149521 -3.4164207 -0.9372725 3.2307813 -2.8315456 2.7813675 3.8073852 0.6903247 3.1623845 0.115599096 -1.7420733 -1.7139983 -0.9922467 3.9754834 -2.6518748 5.906989 4.2481046 0.31917113 2.0029757 2.9672906 2.6081562 -5.804135 4.2395205 3.4255404 0.6479214 -2.15658 -3.7524183 4.743767 3.6831121 0.07715008 -0.4490565 -0.15455195 2.7061408 4.692342 -6.9685426 -0.57601476 1.9939845 -5.172359 0.67896307 3.8423371 -1.5132827 -5.2828956 1.4368701 0.64165866 -1.7765849 2.8883886 -0.13056748 2.7344003 -4.2483187 -2.768586 -0.8567659 -2.6266184 -1.8345279 2.4306672 -3.5133715 6.3992577 2.5870101 -3.8733273 -2.0714698 -0.2889316 -0.7665765 4.4741116 0.8284159 0.9988033 -2.9729536 3.6796691 2.4153686 -3.1675012 -2.3314657 3.279076 -1.0654973 -2.6649487 1.0803936 2.6360252 0.97761446 -3.7632265 1.837017 -1.2148196 0.41557887 6.4866705 -0.58437896 0.2316733 -1.4095299 -2.3186018 -1.4086366 2.5081916 0.26965404 0.88990283 -1.3046709 -1.091439 -4.92523 0.43908286 3.2549317 -1.598694 1.8278289 2.002116 1.4254918 4.2530828 2.8480022 0.002246067 2.9113739 2.2535079 0.9804352 2.496387 2.3164167 -3.122605 0.566752 -0.5154697 0.15374303 1.8507463 -2.3948956 -5.333535 -0.5671034 -2.8372009 2.3812113 2.9882727 0.109829485 -0.021002755 0.112721056 -1.3307805 3.9070027 -1.3470829 -1.7074776 0.27938268 3.10623 -1.4919254 -0.05428693 -0.4656428 0.03606832 1.5064311 -0.68609667 -2.1424165 -0.81045103 0.3139612 -2.25215 3.1260157 0.87119275 -3.4934952 0.871707 2.661144 2.6379473 2.6080995 -0.1790332 -3.7874904 0.47896 3.1184494 -2.234776 0.52990603 -1.9765886 -0.4563446 -2.0255868 -1.8537343 1.4740626 -2.185417 -0.32044828 -1.4652884 2.128327 2.4924474 0.8116568 0.020070866 -0.54558504 2.7024295 5.2494516 5.647381 -3.5170398 0.99771005 2.1964602 -0.71651024 2.0433457 -4.198244 -1.8897874 -0.32094994 3.3267672 2.8428068 -2.3517294 2.5666099 -0.5681106 1.3652991 -1.8310113 4.9985375 0.08007822 2.8445635 -2.5638406 0.076556906 -4.0524096 0.7740693 0.7968497 2.4360588 2.0496845	N'-acetylisoniazid is a carbohydrazide resulting from the formal condensation of the carboxy group of isonicotinic acid with hydrazine and subsequent acetylation of the monosubstituted nitrogen atom. It has a role as a metabolite. It derives from an isoniazide.
6918505	2.891802 1.3804435 -1.4501714 -1.6030936 -2.4822242 -1.9022298 -5.55357 2.7617273 -0.738476 6.315639 6.0246563 -5.144098 1.40904 10.988725 3.9928825 -1.4990678 9.291403 -0.2138643 -8.587754 2.5539176 -4.5560017 -7.0173664 -2.5965831 -5.086519 -3.7465904 1.0411599 0.4542257 12.503903 -2.6750371 -5.448182 1.2605875 -0.5477881 1.9317545 6.883624 4.6205597 2.1777575 3.0096507 3.6600623 -4.6789103 -0.91774285 -2.3459668 2.0783825 7.546214 -5.176752 -0.57042485 -4.5224886 5.709535 -3.606886 1.8886304 4.938374 5.076356 -3.2795157 6.497715 0.71036196 0.8623332 5.1717124 -1.5677276 -0.72200567 -1.4644153 -0.8678692 3.4189396 -4.386473 -2.1719632 8.15453 -0.2240777 -3.0772088 1.896148 2.5815382 1.1086344 0.17230952 -1.9793825 1.4167515 -4.545349 1.1564666 1.9246559 -2.096208 -3.9122322 6.627882 6.22642 3.3953102 0.003111057 0.3872349 2.257395 5.157051 0.5381991 -3.9502938 2.7348504 -3.9459844 10.091683 -3.7745335 0.48501885 -2.72309 0.18265145 0.7710861 0.7851659 3.868469 1.7588633 3.414567 -1.9785919 0.084373824 -0.25071442 -6.634718 -3.8495839 0.60205626 2.8528814 4.215756 -2.866156 -3.9662416 0.71023 5.7650137 -6.347249 -0.6154383 -2.695816 -4.1245074 3.3924131 -3.7387278 1.363825 -0.12496215 3.8393598 7.2822957 3.6223726 0.95756614 -0.3403266 -1.4526058 6.0441213 -10.124679 7.3037944 3.9571052 -2.0336418 7.7119513 4.426457 -0.8774521 -7.7802563 2.105482 6.855078 4.5349717 0.11007656 2.4912946 4.658658 6.761728 -5.814836 -0.60389996 -0.21526031 3.537335 6.1042438 -9.526356 -4.1234856 2.2840278 -7.936258 2.036419 0.36443943 -5.2496953 -9.336706 3.8115156 0.18970746 -1.461507 2.3365839 3.2186766 3.9210925 -5.3332753 -3.2147937 1.9541144 -4.43909 -5.2197638 -2.2477064 1.0494992 6.7642417 5.944384 -5.3672585 -3.7204845 1.9802892 6.209108 1.635054 0.8381535 -0.27290344 -3.9676683 2.7425487 5.973476 -3.713592 1.6713107 3.70082 1.2668049 -5.448776 -1.8185394 4.1360536 -0.77698535 -6.299655 2.794541 0.6200994 2.7265615 4.026099 1.9208975 -0.035550594 -1.8236254 1.9857969 -0.39745694 2.5871203 -2.4518714 1.3858364 3.069011 2.7262266 -4.8196325 3.0589688 4.2787547 -1.1768125 2.064923 -0.037241317 -3.1607995 3.1392725 2.3483968 -0.68364906 3.682041 -0.83909154 -3.7175956 2.4351523 3.3467762 -0.96781516 1.5724776 -0.32411838 -1.1722422 4.320789 -6.32138 -5.5348873 -1.2296984 -5.3529487 -4.0140057 1.1043549 -0.96399003 2.26744 0.5986213 3.199072 6.044807 4.5117426 -4.0769367 0.18189687 1.6072973 2.0219424 0.9753293 -1.1941607 -5.5818696 -1.1181024 -1.8301071 -2.57637 0.3496683 -1.8966651 -0.34078792 3.0491397 1.9164307 -4.3759565 -2.7533202 0.9865583 7.838339 2.567144 1.2210361 -2.5188992 1.3619165 5.1057043 -4.230166 0.07478833 -2.9673815 -2.458819 1.2393677 -6.0111847 -1.5550289 -5.8827534 -2.0439668 0.91607195 -1.7122084 2.2990193 1.7492564 1.7905048 -4.5990686 -0.7558582 8.140188 6.765871 -5.825599 -0.061082125 5.648293 0.33053517 -2.6442926 -11.549475 -3.5555782 -5.024298 4.489685 3.5498133 -3.5551803 -4.0957046 -1.2936816 7.9284053 4.888387 3.1660786 2.1761382 10.978208 -1.6872745 -1.3546164 -8.80463 2.53479 1.1214645 0.6464909 4.4235826	JWH-133 is a dibenzopyran that is Delta(9)-tetrahydrocannabinol which is lacking the hydroxy group and in which the pentyl group at position 3 has been replaced by a 1,1-dimethylbutyl group. A potent and highly selective CB2 receptor agonist. It has a role as a CB2 receptor agonist, an antineoplastic agent, a vasodilator agent, an anti-inflammatory agent, an apoptosis inhibitor, an analgesic and an opioid analgesic. It is a dibenzopyran, an organic heterotricyclic compound and a benzochromene.
132282542	5.581311 9.214752 2.3043346 -6.739643 -3.2290628 -8.297188 -6.443493 1.6214435 -11.150682 8.906512 14.681262 -7.1677938 5.380272 3.9252443 2.748342 -5.2261314 5.472787 6.507839 -13.761081 4.4694214 -3.425249 -3.172177 -1.1201031 -10.145716 -6.8579054 7.196504 4.64996 14.723229 -5.81035 -7.0038614 -2.0940769 -6.984524 -4.6297297 5.4397416 15.179736 8.169126 -0.18602505 8.996015 -0.09928909 7.038552 1.6901664 -9.551126 -1.062644 -0.79260373 -8.913182 3.4044526 -0.64549243 1.0827485 -3.814349 2.9105206 9.408 6.264688 7.3191247 6.606654 2.7648692 -5.1760125 -2.3260806 1.1081263 0.9775606 -5.14637 0.8804118 -9.446743 -2.4430523 11.415009 3.5292997 -0.38125575 3.0021656 0.39013702 6.4594965 -12.23842 6.617212 -1.1157835 -6.0126057 1.2620865 -1.7122958 3.0903544 -5.946045 8.91539 3.4114716 3.7446845 -4.097441 -0.23246397 2.1439207 11.538512 2.5712845 -1.1222184 -3.2869534 -0.259384 10.204909 -7.5701547 3.342718 3.8577006 8.632832 -2.9109228 -3.3846626 0.5445312 -0.9090435 0.96812063 0.7972058 3.5599272 5.206307 0.41388834 -6.472394 -2.129532 -8.223915 6.7071347 -1.8980536 0.39572924 5.6008086 8.398151 -6.6759906 0.27513438 -13.130546 -5.699539 -0.90567005 2.8674126 -8.230572 6.949781 6.8107643 10.175455 15.995612 -0.6211664 3.6699889 1.6201556 10.189957 -21.114641 10.4175005 14.24357 -5.622884 10.554601 10.691391 -8.262646 -4.71529 2.2124515 8.514288 -5.916731 3.6942928 0.4261064 13.230022 4.168551 -3.3951118 0.49813375 4.870515 6.41655 10.0648775 -15.846526 -4.0518627 9.6909485 -7.2560368 -1.977966 -1.5442669 -2.2117915 -11.187341 2.2257447 -1.4391803 1.2448938 -0.8644302 10.086666 15.288698 -2.4986472 -12.120899 8.268661 -0.3870809 -6.309649 9.880033 0.47905648 2.4267662 11.493749 -3.7019563 6.076115 -0.56896764 9.580465 -1.8574095 4.260251 -1.3839278 3.0433135 14.196373 3.8224375 -6.2923594 -5.904891 2.6018362 3.4226966 -7.138724 -1.0050532 7.276014 2.8476138 -6.4161787 -1.7450452 4.840882 8.124106 3.8714929 12.900867 1.9217372 -3.375312 2.677327 7.758834 8.208562 4.064213 7.1729546 2.0604174 0.10063088 2.3964698 2.9197235 -0.17533675 5.1183257 -5.5793715 1.1967213 -6.5845795 4.4100037 -3.553652 -3.5239134 2.9428194 7.659755 -10.244321 4.809467 -4.44339 0.6931058 -8.283466 6.398317 -3.9389467 -3.0811038 9.955877 -5.742516 4.445361 -17.084902 4.424916 -8.781648 -0.87155885 -5.4264207 6.4693146 6.063744 2.3787878 -0.25668922 -6.0932465 4.5128465 -1.3472866 10.350157 -5.170836 -8.797764 -8.652012 -2.7561777 -2.0022047 1.4452255 -4.74039 0.030911967 6.1755977 -3.2307518 0.076191716 -4.624435 11.812177 10.01207 3.0949216 -1.3562523 2.5124204 4.4880066 -5.8725266 11.053682 -1.4779911 -10.302913 -6.1245236 6.110016 -6.49246 -3.689135 -4.4164495 2.703956 3.4098558 9.328696 -3.7047188 9.703871 -3.3506536 -6.793546 -1.8630778 1.3011763 3.5273716 -1.3283794 13.720545 0.5762175 2.9346516 7.337565 -6.0958257 -8.480977 7.514726 -5.244715 2.0449605 8.949469 8.255963 1.0272926 -4.132755 8.5946455 7.5800695 6.5830965 2.9838963 5.1485224 -1.7019347 3.1051621 -0.7648565 1.4083098 2.5223093 3.4520855 1.9292625	(7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoate is a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate in which the chiral centre at position 14 has S-configuration. It is a conjugate base of a (7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoic acid.
6951328	-2.3243752 0.9826585 0.43356168 -1.6754254 1.1063963 -3.5175683 -3.2560308 0.5300828 -1.2739117 1.2960957 4.5648456 -4.08566 0.9934397 5.0933084 3.177787 -0.2998798 0.84047574 0.77038026 -4.9365225 2.3247294 -2.2184408 -1.383742 0.04267694 -3.6036112 0.4796574 0.30374855 -0.71323574 4.4559226 -1.3249916 -0.5018157 0.8172147 -1.9293624 1.6403339 1.7623852 0.38987783 2.0766459 0.18827772 1.5468713 0.91713077 -1.154997 -0.9286983 -0.44358778 -0.2967132 -3.2297025 0.3597965 -2.289101 4.1874967 -1.9653333 0.7181911 3.714656 3.4904675 -0.9815823 2.3489795 1.8795053 -0.51808476 -0.32287714 -1.9849356 -2.1278584 -2.2250872 -0.5390942 -2.0622854 -1.0309998 -1.2335438 1.8939297 0.21768048 -1.202264 -0.34393528 -0.5077057 -0.0048777163 1.8203545 0.64702094 0.14005488 -0.11757545 0.9927252 -1.3620217 -1.120122 -3.1050973 4.342557 2.9159956 3.7343204 0.091790095 -2.1746726 0.16389984 -0.26137033 0.49140817 -1.1305915 0.42328718 -1.2558397 4.699849 -0.6895992 -0.85518605 -1.8850698 0.51398927 -0.43496126 0.9548771 0.69145095 0.60192114 0.49345005 -1.9509993 -0.7590306 0.10385998 -2.307241 -3.3504338 -1.8316888 1.9559593 1.1648942 0.8247742 -3.472971 1.6642474 0.35329282 -2.1481752 -2.091417 -2.4915514 -0.12058979 4.1263895 -1.6211327 1.828765 -0.78210586 0.9351654 1.7879403 2.6243992 0.2322964 -3.133156 -0.58854544 3.4371524 -4.545331 2.6335504 2.8375568 -1.3962015 0.69020706 1.8775636 0.8441034 -3.5952337 0.16064136 3.4816048 2.5495696 -0.46666664 -1.3938897 2.8323984 2.518337 -2.2985525 -0.5700302 -0.26771325 2.0514429 4.734677 -3.8420804 -0.05207779 0.9994359 -3.259618 2.099542 4.224245 -0.83851576 -6.6863475 0.62533814 -1.2913324 2.312168 3.5081666 0.6840272 1.0271094 -2.9582474 -2.5193818 -0.012087563 -1.108985 -1.6068101 4.6361623 -2.1313107 4.6870003 2.5681472 -2.0202174 -0.6816593 0.91409814 1.0739236 2.6246076 -1.171769 2.039054 -1.4032522 2.5573466 0.71441686 -3.0532618 -0.60552746 3.208829 -0.39150476 -2.8179119 -1.6270477 2.5266004 -1.4020095 -2.7206032 1.2607529 0.2980882 1.6096758 2.2044902 0.22264689 -0.24275273 -0.3667807 -3.5017555 0.45774478 0.6688862 -0.8718744 0.6708867 -0.17426279 -0.023553655 -3.1556146 1.7473963 1.4877095 -0.26593614 -0.32539073 -0.772419 -0.09836662 2.318866 2.1262631 -1.6406534 2.5287879 0.3564247 -1.0638698 1.1944809 0.06665402 -1.6344888 2.4757512 0.7484741 -1.716572 2.0767407 -3.3278856 -2.5932357 0.15255356 -3.5747535 -0.86869854 2.9516509 -1.0890452 -0.92587155 -1.6753693 0.8117595 4.4561443 -0.12584206 -1.3668517 -0.68551874 0.369949 -0.45054445 0.3905193 0.4817417 0.48641667 0.7273369 -1.4633305 -0.6825384 -0.5860612 0.7139981 -1.2963581 0.25804776 0.078106314 -2.1410728 1.7616314 0.2999693 2.6855626 2.2891116 0.42340764 -1.3879515 -0.8228646 0.3807187 -4.2811446 0.9234891 -2.2925966 -0.060832083 -2.0764883 -2.225806 1.1853763 -2.3635898 -0.08869518 -0.5571897 0.88837856 1.0896916 2.850544 0.66397625 -1.0894059 0.20416309 3.5712562 5.1785274 -2.338614 2.4271603 2.3077285 1.1737275 -0.12594323 -3.6558456 -3.7900465 -4.2742524 2.8563755 4.125106 -2.1949737 2.2730103 0.12047155 3.4274294 0.04445198 1.3530004 0.6963164 3.3644075 -1.7099189 1.1692048 -2.392962 0.1761083 -1.2334709 1.4150919 2.439543	Vanillylamine(1+) is an arylmethylammonium that is the conjugate acid of vanillylamine obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of a vanillylamine.
5283264	1.6161505 1.718934 1.5662057 -6.2820764 1.1736627 -2.861433 -1.7947471 3.8774586 -4.609496 2.8067343 3.4593096 -8.040412 0.39450252 -1.0072331 -1.5683659 -3.3941174 -2.3043568 2.6216955 -6.0211205 -0.370901 -5.109395 -2.6360419 -0.6180064 -9.976012 -2.2953591 5.4462833 0.31101042 7.262184 -4.4922485 -3.736401 1.3828875 -3.9087436 -1.9126574 4.197678 6.1101995 4.06318 -4.806821 9.738351 -2.4914117 4.8541803 -1.4906218 -7.326662 -0.5487445 -1.551274 -7.38387 -0.4180138 -1.9035558 3.0276713 0.5827544 6.266817 4.1401167 2.1516812 3.572591 3.8880646 2.5608742 -5.5223765 1.7000405 -0.7499875 0.47487107 -2.7052157 -2.4358637 -8.581381 1.7637436 10.011282 4.621213 0.4097981 -0.20291473 -0.7066427 1.2421823 -1.7328829 -1.1920073 -1.4756583 -3.5825357 3.9454074 -1.6599772 -0.07668689 -0.258699 5.6868815 0.81634146 0.81664634 -5.033141 -0.018384036 -0.015280932 4.993043 2.0395668 -0.57335687 3.4064872 1.4088073 10.223257 -3.8365812 1.6278315 4.578145 3.7261877 -1.8947405 0.853688 0.23337156 0.074047744 1.2018219 2.9630182 6.0925603 3.4856932 3.8310194 -3.8484058 -0.25487453 -6.0681744 4.090278 1.1918513 2.8428626 2.210219 6.6194577 -3.8084016 3.2949758 -6.167056 -1.6528993 1.2552166 -1.2318459 -0.7168121 3.504976 4.1427875 8.049218 8.518108 3.8092377 -6.01819 0.70272416 2.0918994 -10.024446 5.423917 7.7470136 0.6349496 3.2484365 9.354254 -5.6815753 -3.9110627 3.3933444 4.39613 -1.6942409 3.408668 2.5002692 10.412981 -1.1659272 -6.500294 1.4298961 -0.25394145 3.3498902 7.433086 -11.1610775 -4.264032 7.5824304 -5.834637 1.7441089 1.8921131 -0.84147525 -5.603235 3.234382 -3.3535473 1.8417485 4.305729 7.6862535 10.482363 -0.078176394 -6.5240774 1.1936249 -4.5821896 -6.3324704 4.8761096 1.5699297 4.7240543 7.1855674 -3.2469623 4.8690915 2.760643 7.2910376 -1.7069069 0.82567334 -3.0313919 -1.6232051 9.628808 4.766341 -10.11526 -11.273025 0.76516986 1.030781 -3.3738 1.223843 5.511022 3.219547 -1.0846144 1.1312711 3.9655423 7.0526223 1.605881 9.742127 -3.1938224 -0.21564806 0.068176925 1.0753146 0.36625504 4.841961 3.9021683 1.7953453 -4.221983 -0.74114573 3.364582 4.080508 1.0910298 -6.094073 0.69051796 -0.26377726 0.2948301 0.6437659 -2.7173057 -1.2239286 2.9841444 -6.6748276 -0.62948835 -0.68731594 -4.9308906 -0.59871393 5.842917 -3.097427 -2.95663 3.081227 -4.0175476 3.6638665 -13.578509 1.364334 -4.150504 0.8069937 -4.40215 5.767484 -0.16040057 1.0442781 -3.9050999 -3.172505 1.5308342 0.09770457 8.072754 0.49187177 -2.6260214 1.0369208 -1.8477176 -1.9245869 3.3721035 -2.0895739 3.0628366 3.59288 1.6290457 -2.6171203 -3.6019707 4.5471687 4.1939535 -0.92909867 -0.3281824 1.8382366 0.98288864 -2.9157593 3.526187 -5.14121 -5.34996 -2.3748214 0.60388917 -3.6713579 -0.89535105 -2.6127133 5.1036873 0.56529135 1.7625568 -4.435181 6.013613 -1.6511168 -3.2804828 -4.1043963 0.46425512 0.9575151 1.8334862 7.2612777 -2.0803096 -2.4738188 5.654052 -3.5114205 -4.6447687 -0.69670314 -2.2541745 -1.0916778 7.0642204 2.2018657 0.28255498 -0.2898496 4.9095087 4.614594 5.927971 2.6491885 4.3173757 -1.10562 1.6014793 -6.875501 3.7262163 -0.0936773 2.5901663 4.354798	14-methylhexadecan-1-ol is a long-chain primary fatty alcohol that is hexadecan-1-ol substituted by a methyl group at position 14. It derives from a hexadecan-1-ol.
9839326	2.425229 5.175466 -1.6024399 -6.410426 -2.5493155 -9.387038 -2.2137644 1.9907752 -2.984553 1.2857012 3.0902467 -7.0043077 -1.0828425 -1.5542103 -2.1730685 -2.2830548 2.366038 -0.225583 -4.938318 5.5829563 -5.6097198 -3.0497427 -4.7197413 -5.756385 -3.0739903 0.6168514 3.468835 5.7957735 -3.4643612 -4.7656617 0.6885196 -0.8298023 0.13317123 6.4213285 4.3168464 2.2485385 -0.09266275 2.7888265 0.953203 6.423078 -4.524886 1.4580449 1.4702885 1.1286197 -6.865285 0.27651137 0.5953704 0.18426965 -2.0799046 3.5639331 4.6288834 2.1708477 -0.7998055 2.4007068 2.424044 1.3963546 2.4971106 1.6871394 -1.5214596 -2.4373145 1.6322374 -4.4933 4.146293 5.176263 -6.4415555 3.3804817 3.2686918 3.4758995 0.8037915 1.4026705 1.0453659 5.114357 -6.212873 -1.1703899 -2.2822292 -2.6303644 -4.0958157 1.9713387 1.9491277 6.821888 -7.270195 -5.2628365 -2.9308562 7.207083 5.3851027 -6.633555 -0.9466399 2.6527236 6.2937765 -1.2802347 -1.0233544 -0.63600534 -2.9420273 5.9039283 -2.1707606 3.5087361 -0.80968463 -1.4562836 -4.2534924 0.34870744 2.1644592 -2.2366931 -5.2467527 -3.0804274 0.7759407 -2.2422426 -5.2819095 -1.8390876 -3.2598362 5.593279 -3.6287572 -2.819527 -3.0469742 2.3961616 3.3644898 -4.1295843 1.7234268 4.8000216 3.1848502 5.260904 0.87069935 -0.3950968 -3.7722995 -0.5553633 3.0796332 -5.5984173 9.7893915 7.5308466 -1.0123045 1.9890478 6.7649174 1.933944 -7.6667905 6.763277 6.4978223 -1.2588959 -0.37838572 0.9538004 10.167352 1.2000817 -1.0889072 -2.6151 1.9306406 4.612435 7.1104903 -7.719785 -3.6247413 6.5811834 -3.5528023 1.0670598 1.073367 -0.7911298 -3.0932403 1.0331719 -0.1878111 0.32730702 5.7830725 3.732506 5.677662 -2.4563692 -8.747613 -0.6216389 -5.036401 -4.477203 -1.9988173 -8.046567 12.372494 3.6973252 -3.8599343 -1.1639521 -3.4902008 2.8696241 4.084531 1.5423818 -0.9339802 -1.6148963 6.947255 8.459977 -7.7455835 -6.9255867 4.8465657 -1.3004397 -5.337306 2.666792 5.005717 1.841355 -2.3339076 0.65420467 2.3756537 5.2090054 8.507274 4.684918 4.366208 -4.193325 -3.4197853 1.0205604 3.8271258 1.4410782 1.8688046 -0.6818957 -2.162249 -2.1544747 1.7436945 5.1254363 -0.22337902 0.57512486 5.6605825 2.984086 3.0865946 6.092934 3.0254488 -1.1273795 -0.6910077 0.016328812 4.117124 2.4342988 -4.7538075 -3.5740979 1.9381565 1.4770231 2.3486462 1.3101764 -4.251675 1.1663737 -6.145891 -0.6299341 -3.492609 2.6503859 -5.6343303 4.783904 -0.15427992 1.018403 -5.333995 -1.5028297 3.3897903 3.6348393 3.351621 0.46954638 -1.5277935 -0.8176565 1.4730432 -0.5943054 -3.052723 0.37313795 -0.9385173 -4.3667502 -0.6139381 0.69049114 -5.60013 -0.0105699375 8.47767 3.422476 -0.3963291 2.0085874 -2.4092488 2.8490927 5.7307115 -3.7286286 2.4317064 -1.2806169 -1.176994 -4.1095157 -1.5277275 0.30245215 -0.2005494 0.07153393 2.4472072 1.9649471 5.6607766 -1.6622108 -2.0243955 0.49855897 2.3360279 4.566853 6.4173822 -2.7567484 -2.5217333 -2.1230216 -5.378076 -2.5749462 -6.0014224 0.23144728 0.25917882 0.89437926 3.5208807 -2.6019423 0.0400192 -0.08296765 2.8222115 -2.4719617 8.437353 -3.5116992 5.8516583 -3.6886432 -3.0837162 -7.9948 -0.1492075 -1.5330298 4.003462 3.3701122	Ala-Asp-Pro is a tripeptide composed of L-alanine, L-aspartic acid, and L-proline units joined in sequernce by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-aspartic acid and a L-proline.
329983	3.6478553 3.2660036 -2.076994 -2.0951629 -1.9571686 -1.0300547 -4.029178 0.6679639 0.044597372 2.214385 2.7618217 -1.7886516 -0.6062207 6.9083924 1.2897958 -0.4506653 5.248937 -0.3406992 -5.022206 2.7332587 -2.1270785 -3.2015781 -3.070689 -0.44224587 -1.7736048 0.1324449 -0.4651893 6.020626 -0.44632512 -2.2144923 1.2393776 1.0174949 1.0729158 2.7690737 4.0233727 0.38898048 0.41353995 2.028788 -2.0458465 -1.5570261 -1.0823797 1.8819441 3.5341709 -2.6795504 1.3517702 -2.224039 2.942796 -2.0488958 0.21808194 3.1403246 2.0687535 -1.7799578 1.8609879 0.7976924 0.11003639 2.122892 -1.2867436 -1.0476346 -1.885538 0.93132734 0.44407973 -1.5006058 -1.3989815 2.052659 -0.8680529 -0.1999487 0.30507618 2.3799794 1.5125256 -0.8218186 -0.9189131 1.1904118 -1.2833629 -1.5317037 0.9469524 -1.858391 -2.818862 5.291068 3.497162 2.9218688 -1.4982063 -1.2311572 0.8796303 2.326206 1.0224586 -1.9465414 1.0127294 -2.5661445 5.4951334 -3.616392 -0.5025203 -1.253056 -1.1656404 0.014575787 -0.7977786 2.6875293 -1.185066 1.4750333 -0.2564943 -0.67489207 -0.20906444 -6.695745 -3.7436845 -1.08165 4.1707573 1.4928732 -1.2136309 -3.8701684 -0.57000375 0.926515 -1.998844 0.33736292 0.37368947 -0.7830019 4.2703214 -3.6910455 0.8114085 -0.301982 1.877097 3.4004712 1.5026095 1.0459775 -0.8103417 -1.0562551 3.572086 -5.3442845 4.2020407 1.1655403 -1.5226613 3.3630445 1.862595 1.2049161 -4.714945 2.2216353 5.0513887 1.2019038 1.6775471 0.82464874 1.9316933 5.3676696 -1.8778785 -0.9815082 -1.8555243 2.1504574 0.9887795 -1.9810746 -1.5101002 2.8548057 -3.3693938 0.49568644 -0.19200802 -0.054517448 -4.7464447 1.1917925 -0.005752705 -1.8430834 2.6896408 1.2948912 0.64702 -3.4613335 -2.8524208 0.42590162 -2.3382123 -2.0514333 -0.97601354 -1.5000393 3.5758994 2.75148 -0.8580417 -0.87652105 -1.0462539 1.4562416 1.5225378 -0.3448748 -1.7352422 -1.2655624 -0.1653367 3.170363 -0.30707726 1.6645583 1.4320382 0.5134442 -2.8530798 -0.21564022 0.8764832 -1.0815183 -0.941206 0.98496693 -0.3877061 1.2948755 1.7152418 0.93944716 1.055743 -1.0532377 -1.050923 -0.8193635 1.3891938 -1.2817302 -0.08499348 0.8496045 1.3386538 -1.3357068 1.5599034 2.989536 1.0010532 2.0438597 -0.4826497 -0.3914665 0.7420007 1.9203233 -0.21988603 0.95915747 -0.26510555 -1.0184879 1.4228743 1.0560973 1.2475929 0.14415912 -1.7945613 -0.39953882 1.7512779 -3.0726984 -1.6781816 -1.1086711 -0.93293846 -1.3653281 2.083378 -1.6292057 0.12741642 -1.1408064 0.85596454 0.75509375 2.7969759 -0.51363957 -1.067873 0.23382473 -1.0285262 1.8168731 0.36171412 -2.3340497 -0.23915613 -3.193666 -3.2421339 0.6101907 -1.6415949 -0.4355756 1.3571434 2.032371 -0.6908425 -0.9089802 0.21768276 1.853384 1.7577437 0.54747576 -0.84980416 1.100894 1.9029814 -2.1263878 0.48483744 -1.9541118 -2.4013278 0.6266045 -2.1063428 1.4697483 -5.3453474 -0.636698 -1.1467568 -0.920916 0.53215957 2.9561303 -0.038487613 -1.3418012 -0.59440565 2.5360506 3.2026567 -3.2401595 0.67372274 0.75975883 -1.1684127 -1.1855189 -5.7495723 -2.3451056 -1.776436 3.1912265 0.50721 -4.188326 -2.1691644 -0.5200974 5.108805 1.8915875 -0.33380044 -0.38747078 4.67829 -1.3198702 -1.1729181 -4.3992295 0.43658412 -1.1120447 -1.2767233 2.9440808	Menthofuran is a monoterpenoid that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6. It has a role as a nematicide and a plant metabolite. It is a member of 1-benzofurans and a monoterpenoid.
2759573	0.15118363 3.1027985 -2.5943985 0.036970675 -0.47618738 -0.7782921 -3.4371178 1.0614814 -0.72301966 3.1417894 3.10303 -3.7488897 -0.66460514 5.682615 0.868989 -2.2262075 2.0824618 1.3585674 -4.6487713 1.8223634 -1.8892648 -1.9806974 -2.436013 -0.9596686 -0.015562862 -0.45230263 -0.6727356 3.834089 -1.3492846 -3.6311169 -0.320956 -1.1879561 -0.052190214 2.9901721 1.3824376 1.7258129 -0.47051802 3.0101254 -1.7823267 -1.1607265 -0.040656045 0.62225324 2.6368177 -2.9375498 -1.522161 -0.9113658 1.7970715 -1.524601 -0.06988846 0.49940774 3.5520027 -0.70903486 2.7627726 1.4451659 -1.9327006 -0.20951444 -0.016489174 -3.1598454 -1.3124689 -1.9614334 1.5256735 -0.65336084 -1.1829962 0.9534693 -0.06962984 -0.15166646 0.89630646 -0.14885557 -0.1962195 1.4168549 0.33698514 -0.21219605 -0.8486304 0.651079 0.032978944 -1.8803056 -0.38152745 3.471754 2.3765018 3.3108728 -0.053866833 -2.5392554 0.43822247 1.6612995 0.22460467 -1.3173583 1.0025649 0.32607517 5.3854494 -2.7949924 -0.7318346 1.0261495 1.2723876 -0.67118675 -1.3194851 1.9509246 -0.1127479 -0.46088922 -0.37331408 0.7007445 -2.0095077 -1.2036835 -2.484557 -0.12236166 0.4797148 1.0455313 1.5823524 -3.3259873 -1.1928129 3.9581237 -2.9107058 -1.8040736 -3.1939936 -0.41056955 2.7122571 0.7187247 0.6683034 0.19996125 0.14404687 1.9377155 1.4623085 -0.72848594 -3.601806 0.18326591 2.13024 -4.772603 4.509381 1.8895799 0.3772721 3.804598 4.4591146 -1.1431097 -2.8891015 1.6129192 3.451645 1.5762746 2.2922962 2.5361586 1.51399 3.4496439 -1.5740606 0.46141544 -0.43644094 0.91882175 3.8171744 -1.2901485 -2.4599159 2.6899006 -1.2124786 -0.4232419 2.9362812 -1.9792084 -3.0634043 -0.0061270595 -2.1976533 -0.23406273 2.0356815 1.3205317 2.4109297 -1.0470295 -1.5873575 -0.010527061 -4.9593725 -1.5834956 3.496857 -2.352273 4.234163 2.1354766 -3.763123 0.4231236 2.3759596 2.1087542 2.6180983 -0.8199186 1.1368574 -2.2354152 2.3944132 1.3609209 -2.3740187 0.3191319 1.4678801 2.1869104 -2.3663685 -1.8885019 1.1406989 -0.15739734 -2.470616 3.874627 -0.43404764 0.42926806 2.1687934 1.0597665 0.9205935 -0.011021942 -0.9041111 0.05534768 1.4802613 1.2264377 0.54631716 1.3506378 -1.6527485 -3.698163 -0.6726488 1.4197177 0.92268246 1.8792181 0.16433942 -1.9545982 0.29693145 0.75100887 -1.0346775 1.7795148 1.981543 -0.67490184 1.3513886 -0.40862665 -1.6488502 0.97279775 -1.1634971 -0.91403574 1.4378409 -3.3445375 -2.106769 -0.5649353 -3.460968 -1.5288522 1.6477461 -1.4996382 0.5802093 -1.6382526 1.4076955 3.7477403 0.99129736 -1.9018376 -0.8797904 0.38492486 1.8073776 -0.13312685 -0.9145125 -2.5748188 -0.02112754 -2.4118435 -2.4278266 -0.38772786 -0.6812167 -1.0364463 2.979448 0.6864017 -2.1168394 -0.31872094 2.677075 1.9159316 2.2142005 0.1757499 -0.98265314 -0.48368382 1.525921 -1.8743827 -0.78596646 -2.4632788 0.5455948 -1.7646391 -2.9786773 1.2031276 -0.64197373 -0.8804039 -0.32188588 -1.1856611 0.12155045 0.7198618 0.595799 -1.5493188 -0.6595815 1.3573895 4.3397226 0.3708363 0.4804489 -0.17374244 0.5991192 -1.2654698 -3.1331992 -2.5210147 -2.4958663 1.5668192 3.887493 -0.77113336 0.2468926 1.1027855 2.1307013 1.6187626 -0.8132827 0.9337915 5.0227222 -1.6964195 2.2211688 -2.1217198 1.4527316 0.30977103 -0.06947157 3.214204	Methoxypoly(ethylene glycol)-maleimide is a poly(ethylene glycol) derivative that is methoxypoly(ethylene glycol) in which the terminal hydroxy group has been converted to the corresponding 2-maleimidoethyl ether. Used particularly for the mPEGylation of free thiol groups in cysteine residues of proteins. It has a role as a reagent. It is a poly(ethylene glycol) derivative and a member of maleimides.
46936555	-4.3302526 4.919391 3.1493537 -1.3467541 0.22270162 -17.707182 2.575403 -0.5343431 10.144278 5.0509367 0.5163367 -4.4139023 -7.518209 2.7642646 3.945391 -2.4074433 4.691696 -9.178968 -19.858341 9.669315 -5.156581 -15.044542 -10.742023 -5.063955 -6.437245 1.3485506 3.979527 5.7277846 1.1496335 -6.617394 2.6721933 -2.6349945 2.9247398 8.306723 13.634419 1.7212844 -5.105409 9.232049 3.3739693 1.0595087 -8.652175 4.7787943 -1.0342319 1.0097338 -3.5269434 -0.19083077 -0.5786742 7.147101 -1.5663899 19.089834 7.144746 -2.8119454 9.748104 2.904954 14.1861515 -0.58089685 -3.0627904 9.929359 -2.8913121 -2.9763758 5.2954144 -6.298877 2.771659 4.3748927 -6.9329796 1.3672314 5.560987 3.2720277 -0.5855756 -5.9282837 1.4714191 4.3376656 -11.733439 2.7231886 -1.0762532 -6.2655973 -16.314526 8.685466 0.36996195 1.9157407 -10.247926 -7.2239265 -6.171129 3.3291783 5.9559727 -3.3183284 7.9819837 2.490106 8.3550825 -2.1246195 -1.7119046 0.8552694 0.014808163 5.773448 -2.5148997 -3.1762013 8.708554 2.2748842 -0.66923517 -3.3821044 9.271922 -0.72381735 -13.05582 -1.1145432 7.3962564 2.4180725 -3.0849144 1.1906075 1.6963961 6.1512356 -7.7977324 4.853249 1.8097115 -1.4049754 12.756934 -9.133755 -3.1310892 6.244519 8.615721 8.096646 7.485966 2.9512336 -9.36169 -3.5891867 7.4497166 -16.368689 15.821712 8.296895 -10.661815 8.37929 0.7482387 6.055701 -13.495877 16.566538 18.387375 2.882508 3.4334555 -3.3089619 17.534191 12.611595 -6.574215 -0.79475033 2.965917 5.4893227 20.093954 -9.147262 -6.7232933 15.540552 -11.714752 1.1873177 6.5641 3.5770507 -9.853014 4.902051 1.4287064 3.3106432 16.967743 9.268444 19.098225 -4.281631 -17.97163 0.28585184 -9.350451 -1.4896231 5.4961424 -3.0425162 24.112387 8.019985 -11.809714 0.41817862 7.1599283 10.518368 8.362547 -1.00543 -3.1164181 -0.67112315 14.408906 14.0589285 -3.7201083 -3.0881982 -8.675836 1.6241035 -9.0053005 1.1631894 0.928008 -2.6921182 1.343601 -6.5368366 3.673002 -0.07338942 7.282278 4.6504593 3.0269878 5.326449 0.6215298 6.4226522 2.5456982 1.5643167 2.452916 2.2712862 -0.47082323 -2.3169854 4.6534038 12.312786 3.638443 -0.9649142 -0.12975755 0.62351745 0.07905778 6.5445294 1.8329922 -2.1968684 -5.5097322 -2.8051684 -3.9425373 8.197611 -3.2005975 -0.40028483 4.919003 -4.3098416 -1.2983154 1.6106297 -2.7656498 9.348534 -4.434404 -7.6007304 -8.285657 4.257291 2.2894816 5.8572793 -0.8330159 2.0622287 0.5626134 0.75717306 -1.6583955 1.8140556 7.964775 -1.0847296 -12.808554 -5.693943 -1.8668483 0.24321531 -0.25755033 -3.572997 6.99037 1.6737343 1.9168664 -5.8396072 -3.3745105 -1.4571342 3.973185 3.446554 -5.3188143 5.261601 4.5597677 6.56622 0.9454953 -12.495792 -5.0453606 2.876726 -5.0958066 -6.7363033 1.6503634 -1.7482455 1.4770646 -3.0788798 6.132711 6.4423423 10.553467 -3.1078832 1.0527058 0.23906723 2.2504826 2.1759374 13.155512 12.069633 -2.3361025 -5.8275046 7.0811357 6.658224 -1.592915 -0.84872264 3.4923236 0.7381607 9.177007 -8.595874 -4.598105 -2.2251246 11.052767 3.1051269 7.3516445 -6.7420783 16.012218 -2.2234583 3.4464445 -15.686455 -2.6514435 -2.587184 8.348755 4.1470056	Beta-D-GalpNAc-(1->4)-beta-D-GalpNAc is an amino disaccharide consisting of two 2-acetamido-beta-D-galactopyranse residues linked by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-galactosamine.
86289634	-5.0949216 14.29601 4.874954 -2.084468 -1.5726364 -39.128548 3.8328233 -2.0735872 24.077724 8.538474 -0.20750019 -7.5975523 -18.834127 15.618256 10.748224 -4.268261 12.227482 -16.504814 -49.15699 20.584507 -10.844535 -31.481876 -20.477982 -8.052497 -19.195465 2.7778513 3.4172807 15.017914 4.0104103 -13.232184 5.4316783 -4.3424726 3.469574 17.014105 35.11432 -1.3895719 -9.50933 20.93538 3.8982024 -0.4436676 -20.431791 11.789832 -4.4209886 -1.6835546 -5.606207 -3.4135 -2.9538171 12.243732 0.15496856 41.34388 15.469136 -7.221313 19.747875 2.224175 32.09691 1.4361637 -8.995405 18.309628 -8.723598 -2.082467 8.167806 -13.386715 0.9500871 13.622923 -13.84075 1.8445601 10.451861 8.142692 1.2651981 -14.32978 0.7721734 8.641419 -24.230839 10.355841 0.025583476 -13.191931 -37.466263 22.526484 0.28777486 7.9047837 -22.913408 -12.65043 -9.884494 8.003715 11.379733 -6.2887464 15.639252 2.939124 16.530397 -7.6129966 -5.19322 -0.23327829 -1.3520848 7.702777 -5.591848 -8.831615 18.211847 4.9401007 4.135421 -9.810429 19.745508 -5.3995295 -25.80247 -0.9934606 17.791693 9.094404 -3.190169 -2.7657714 1.2640499 11.033285 -14.699679 11.859825 5.094678 -3.2190816 28.452028 -18.158785 -6.0729685 12.149441 20.629206 14.731105 16.380543 6.4972553 -17.720697 -8.34569 12.257605 -41.324287 34.74728 16.099558 -24.396666 17.046774 0.7423304 6.702596 -27.173101 34.238953 42.212315 10.114552 8.97401 -5.811193 30.159332 29.22328 -15.610074 -2.0639598 2.9255357 7.136363 40.903458 -16.177841 -14.460043 30.732288 -25.38725 2.841547 15.080306 8.867408 -19.760817 8.565444 0.078375235 9.696044 35.49692 18.435503 38.672523 -11.055715 -37.70909 4.4446774 -15.421645 -1.5343271 9.610485 -5.0310583 54.47474 18.583359 -25.548805 -0.56583714 18.599642 26.190142 13.342852 0.7173481 -7.173822 0.13325156 23.1375 26.1367 -6.9374332 -4.931157 -20.671923 4.167999 -21.59753 0.09410355 0.27255914 -8.339003 1.6267354 -12.405293 6.0862536 -1.8588086 12.4819145 12.3089075 7.2042904 12.821373 5.633299 10.092979 5.6084867 1.6275592 4.2643914 5.714978 0.2602024 -2.9766717 10.35963 28.49599 9.609334 -0.4273597 -3.5525799 3.0876532 0.19305527 15.909924 3.618198 -7.4373794 -14.724847 -9.547222 -10.146449 17.626032 -2.1101215 0.037643686 8.426117 -8.957693 -4.395621 -0.8772249 -2.0620687 17.877794 -8.990931 -17.528234 -18.958197 7.2567263 9.575917 9.5041685 2.038799 6.851331 5.32923 1.2108353 -4.7138896 4.3592787 21.062668 -2.7338521 -27.91901 -13.593902 -6.596065 0.20277958 -2.1156604 -3.781799 15.551039 3.8027387 5.021791 -13.016639 -5.1647286 -7.939969 7.3103557 6.5172567 -13.272692 12.845994 11.183142 16.862215 -0.5457047 -27.161198 -10.340822 9.971653 -15.163746 -9.999733 2.8414016 -4.2810764 2.6342835 -5.070143 10.764443 10.786562 19.299875 -3.6411579 2.0105422 -3.0216038 3.4027603 3.643914 27.876255 22.81387 -4.92912 -13.086952 13.462608 12.744097 -2.9416845 -6.0518837 4.177149 3.4092653 16.9965 -16.622309 -10.447703 -10.499157 23.70254 6.858899 9.936883 -11.727835 34.065266 -5.132251 6.676986 -30.756203 -5.817748 -9.208697 13.976563 7.283925	S. flexneri serotype 2a O-polysaccharide (O factor 9-positive) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the Rha(I) residue and by addition of acetyl groups to 60% of the O-6 positions of the GlcNAc residue and to either O-3 or O-4 of many of the Rha(III) residues (60% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 2a and shows the most common repeating unit. It has a role as an antigen.
25700	-0.34427705 0.7087363 -0.122006565 -1.1084385 -0.07117188 -2.8553255 0.7222378 1.6344541 -1.0185189 1.3407774 0.33152413 -2.1707594 0.17106995 -0.8435035 -0.5917529 -1.4999417 0.52646214 0.2727801 -2.5154648 1.7979655 -1.9964951 -1.5301583 -1.7592627 -3.473572 -0.5970124 2.0119426 0.65117186 1.7478592 -1.214521 -1.9639748 -1.1157095 -0.9870444 0.76577497 2.750225 1.2671082 1.4091448 -0.88672334 3.6616664 -0.17690317 2.8153532 -1.1940231 -0.78026766 -0.6333773 -0.005722657 -3.1217632 0.36500043 -0.5966835 1.3741163 -1.0002213 1.6534282 0.81464946 0.82231736 0.7685975 2.279903 1.2169346 -0.46446872 0.05613966 0.099373445 0.2096557 -1.0209594 0.25055665 -1.8688416 1.7678068 2.4488094 -1.0221142 0.50571716 0.22344306 0.16850002 0.9654763 -0.2671113 0.8406937 1.5209371 -2.310428 0.07346646 -0.69432175 -1.1988775 -1.1702853 0.1830039 0.043180577 0.54953325 -1.027937 -1.6297927 -1.0108815 1.8458861 1.0546007 -0.7391343 -0.08248992 1.9167749 1.0028816 -0.13975254 -0.36843237 1.8497336 0.0855902 1.179312 -0.29566523 -0.19881257 0.19373834 -0.9957223 0.41467935 0.7831019 1.2764612 1.0606098 -1.2474605 -0.6906811 -1.5881851 0.13615784 0.065481886 0.6270605 0.51512027 2.1956587 0.018568575 0.541355 -2.323886 -0.37756878 -0.39032608 -0.76968634 1.171047 0.990659 0.2516937 2.1943638 1.7810175 0.48528185 -1.8526031 -0.24586721 -0.1648089 -2.3161488 2.1067066 1.7686634 0.13043837 1.1109523 2.3523762 -1.0153869 -1.6689992 1.3220127 2.081697 -0.36974525 0.32419103 0.37246385 5.0739355 0.42173433 -1.9152544 0.41329098 1.1783683 2.2401845 3.1500437 -3.690488 -1.9322885 2.6898665 -2.3175473 1.4222343 0.34738016 0.036155075 -2.4732585 0.76686895 -0.70887625 0.60462576 2.9599252 2.2764869 3.689311 -0.42785496 -3.1671443 -0.09120126 -1.336917 -1.4643841 1.1086963 -1.3843019 2.6614199 1.77681 -1.2193962 0.974983 0.80994236 1.031044 0.74727356 0.042828627 -0.6298065 -0.28747028 4.4011407 2.1616657 -2.2549343 -2.466034 1.435764 -1.3307124 -1.1186309 1.0056593 2.898539 0.98748904 -1.065642 -0.19629553 0.9685701 1.5832682 3.0168767 2.764141 -0.27385843 -0.5901487 -1.6615057 0.9906457 1.739187 1.8652972 1.3809675 -0.24693504 -2.5820577 -0.21803394 1.904944 2.4484859 -0.754894 -1.8531128 0.56788015 0.53967124 0.19515556 1.023467 -0.092449695 0.66393256 0.35191315 -1.6722645 2.4909122 -0.13290575 -2.5339515 -1.039022 2.4987118 -0.5840686 -0.42333013 2.2124164 -1.8699156 2.3400147 -4.2573824 -0.39967462 -2.0826354 2.0290928 -1.6981304 1.3250009 -0.23761502 0.027676582 -2.4627028 -1.026418 0.37997267 0.46328902 2.5608616 0.098852724 -1.6448368 -0.024267137 0.9502702 -0.4031101 -0.483213 -0.24863532 0.7818463 -1.1188676 0.088250056 -0.88590646 -1.6718442 0.84413767 2.7626922 0.81128436 -0.62718475 1.5324999 -0.26103652 -0.021224916 1.9319353 -3.014508 -0.7172497 -0.75903165 -0.17101592 -2.5382879 -0.020796996 -0.97667205 0.68072474 0.2566634 2.1027927 -0.58469784 1.8010974 -1.680334 -1.7433904 0.59844244 2.7688863 1.1047738 0.880972 1.8033203 -1.1236348 -0.9934112 -1.0627742 -0.9117742 -1.2563412 0.20452723 -0.40070596 -1.5416611 2.140628 -0.9122739 0.22631827 -0.1769039 1.9838563 0.15840529 3.7115946 -1.5860645 2.030664 -0.9273375 -0.7401676 -3.0358837 0.0146534555 -0.065339185 3.3435452 2.0332508	4-sulfanylbutanoic acid is a monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 has been replaced by a thiol group. It is a thiol and a monocarboxylic acid. It is a conjugate acid of a 4-sulfanylbutanoate.
11487079	4.7400603 7.678933 -5.0852995 -0.6256999 -4.700657 -4.1498723 -3.1269927 -0.7075875 3.8270614 4.736719 3.0263386 -4.025735 -2.5496497 12.768342 -1.7413404 2.2507508 10.9859085 0.092197254 -9.469486 8.278428 -3.6835341 -8.344302 -8.831844 -0.054829814 -5.4056706 0.07584137 1.1809694 9.400769 1.3064827 -4.640664 1.1104897 -0.8874341 1.5643764 8.498025 9.906298 -0.17080796 -2.0925756 3.8290782 -7.0391927 -0.35264522 -7.4041114 4.033145 11.160838 2.53601 -2.8781135 -0.20542514 4.2018423 -1.9916896 -4.0423656 0.5873972 6.0604687 -3.487916 3.8092957 1.0464809 -1.9853866 5.630007 -0.9352441 3.5263827 -3.8720675 -2.280439 4.5931835 -2.4005609 -3.5433414 9.7628765 -4.4977107 -3.7396917 2.195119 6.720325 -0.99304825 -4.601451 -3.500159 3.9860277 -1.8959801 -2.6520913 5.327031 -7.0263286 -5.073432 10.467162 8.008679 6.526549 -2.4607928 -7.3279266 -0.023168504 8.641239 1.1846983 -4.729535 4.8198404 -2.3454523 12.880376 -7.968946 0.73503006 -1.4049349 -3.742756 2.684054 -7.5920315 6.94857 0.223083 -0.970967 -5.353914 -3.2499082 2.0717504 -8.476828 -10.076107 -0.30753586 11.34769 2.034771 -4.3854346 -6.0286083 -6.627259 9.750548 -6.3399177 -1.1235104 4.02885 -2.4664981 10.81388 -6.9302487 0.1262431 0.6556648 5.4908786 6.3342857 2.0714889 -0.6884414 -7.813186 -2.0065029 9.556907 -10.61822 10.335034 5.499863 -3.015586 7.855836 3.031708 2.2746942 -13.744144 5.352425 14.748563 1.8414717 9.010795 1.7606308 6.144283 10.406462 -2.6408525 0.12671524 0.88063043 4.1173186 6.2455688 0.89908195 -8.456783 10.037503 -3.2578812 -0.44427115 1.6433231 0.9015089 -7.428877 -0.4363364 1.2293329 -3.2107675 9.663031 3.270113 5.267625 -6.989332 -7.8498745 -0.07194635 -13.332851 -0.17976646 -8.058214 -7.222739 15.068802 3.3030205 -7.3872085 -5.196575 -2.2651622 2.1249988 8.036717 -1.5266 -1.5851597 -2.9655695 2.4682956 7.662569 -1.7115729 7.3083687 -0.82379144 2.4586906 -7.8108616 -0.14096361 4.5937185 -3.0883236 -0.27691698 1.7852306 0.43861616 -0.66738 10.428975 3.7119868 6.005787 -3.603372 0.05245217 4.4249763 5.962838 0.46581495 -0.38897765 3.5288243 5.5291915 -2.8231463 3.4193068 4.656891 7.306304 6.151599 4.322694 -4.386477 2.0774639 5.186668 5.4002266 0.6969465 -1.375066 1.1647291 3.928544 3.7272463 0.08273228 -2.9846604 -5.7925153 -1.2186438 4.5331016 -9.040751 -2.2036996 0.2423976 -4.0551567 -7.5151052 -0.39729255 -2.733032 -1.8121018 -2.348053 2.6299725 -0.23278928 5.5434566 1.615308 -1.988219 1.6703156 0.7502501 0.9810455 -1.3289984 -6.579003 -4.528201 -8.376519 -7.768153 3.4783223 -2.1390753 -2.315258 3.0376768 4.8425846 -2.935388 -4.429543 6.33362 4.031864 -2.9613116 2.4430504 -1.90016 5.237995 5.8370514 -5.4810066 -0.36459947 -1.6767176 -5.8550425 -2.864984 -5.5743546 1.5837991 -7.1527967 -6.575825 1.6744461 0.18356943 4.9301004 2.3470073 1.9502885 -0.22703901 -3.5712764 7.7487555 10.3657675 -0.93057257 1.4918714 -2.5604537 -5.099934 -6.3423104 -9.016701 -6.275563 -3.874819 4.092282 1.5485752 -9.061497 -7.690649 0.11146086 6.9044814 3.213916 0.38389376 -6.913101 15.76635 1.0006568 -0.4541635 -12.588985 3.1567283 -2.5931842 1.7247525 6.2872243	Rostratin B is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a lactam, an organic disulfide, an organic heterohexacyclic compound, a secondary alcohol, a cyclic ketone and a diol.
6921590	-2.3559499 2.9272933 -0.78314465 -2.7413292 -0.19567376 -5.3973856 -5.204289 -0.32785344 -1.0936892 -1.713594 5.052073 -3.8194983 0.27478108 2.7047637 0.19010925 0.17025603 -1.0000138 -0.50689614 -8.045726 3.7855184 -5.570739 -2.9149392 0.5733812 -4.7596307 -1.2071642 0.24540482 -0.7078094 5.1158323 0.17828138 -2.9266813 -1.0615865 -4.016087 3.4703903 4.115658 0.6909887 3.9402225 1.6832956 1.1510112 0.346232 1.0512983 -2.6995947 -0.71261036 0.004442025 -4.2434525 -1.4215268 -3.0426316 4.279472 -4.0477433 -0.8840168 2.7401667 5.14411 0.8786275 3.97982 2.20309 2.1299558 1.6025772 -1.7386487 -1.5439181 -4.082121 -0.22656472 -1.2650427 0.3642227 0.32006934 3.2133532 -1.308214 1.5700661 2.4931862 1.5945532 -0.022029378 1.3120413 1.3835766 4.634619 -1.0391327 -1.129415 -3.3393865 -0.38706332 -2.274617 3.0316136 4.41715 5.300661 0.87861 -2.809735 -0.87569135 -1.2653742 -0.26856583 -2.1648655 -1.2586857 2.3236074 5.493483 0.6785608 -1.9868312 -4.094614 -0.13598546 2.3415234 -0.30957672 3.0524309 -0.44664228 1.3064685 -4.62968 0.49527594 2.067685 -1.8219959 -4.111658 -2.2913365 -0.05355814 0.1602448 -0.46532458 -1.9452133 0.14502347 1.6288245 -1.3454369 -5.134182 -2.6083472 -1.5675018 2.7624302 -1.5687634 2.346277 1.6120275 -0.3991055 1.8919176 2.783809 -3.8406084 -3.223984 -1.7869118 2.720245 -3.3319292 4.6177664 3.8659763 -0.39152133 -0.23828417 3.2088842 -1.43831 -6.3652716 3.756494 4.507703 3.1764565 -0.5884616 -2.2374935 3.6055026 1.3779716 -0.45861673 -0.5486022 -0.2586789 0.9644519 5.621921 -6.9919486 -1.4096562 2.4730623 -2.9869876 -0.10508479 2.9461446 -1.5204048 -5.748046 0.48215824 2.1141071 0.16837758 4.511738 -0.84023714 -0.8966406 -2.9739401 -1.3815175 -0.40208632 -2.8457808 -2.7211165 1.7654423 -4.289915 7.868388 3.253456 -3.5408947 -0.70510375 -0.96350235 0.8343244 3.9686246 -1.5389191 2.619235 -3.8728387 3.399542 -0.737606 -3.1972544 -2.0996711 4.026621 1.0561574 -3.3414235 -0.7252975 3.3253849 0.40382072 -4.9923005 2.8459337 -0.24909507 1.03872 5.9064593 1.5335262 0.2802645 -1.7201608 -3.2308297 -1.549491 2.2061474 -1.7976692 -1.0596356 -2.033595 0.6178005 -3.8889508 2.9086397 2.3647676 0.5250332 0.5717894 -0.5201149 -0.53644407 3.069224 0.98205864 -3.2030394 2.4168994 0.75701034 0.9491076 3.3365362 0.9302944 -3.0992365 0.78428084 -0.6812765 0.45924306 3.145012 -5.4657273 -4.589569 -0.5129359 -3.6380372 -0.4657951 2.9189234 -4.1740875 0.50067085 -0.75421584 2.6790788 6.4037585 0.6431731 -1.0080628 -0.026098058 -0.09131431 1.0757936 0.58365256 -1.4023657 2.7544003 0.46973586 -2.227837 -0.2862741 1.3180295 -0.4066599 -1.4035457 2.6815376 1.1013366 -3.822812 0.1059544 1.0600913 3.2923014 2.3103654 -0.84197986 -4.310876 -1.3578194 2.192851 -1.2062813 1.836412 -2.0012484 0.1835117 0.12569916 -1.0923225 2.6479044 -3.2206771 -0.4831484 -1.2568837 0.8975779 1.2695664 1.1337194 2.0079374 -3.1781352 1.5943326 5.570872 7.8286185 -3.2296617 2.8643873 3.4951022 -1.7041845 -0.40372097 -5.773087 -4.010535 -3.9530602 3.826276 2.4058137 0.9441223 2.1073496 -1.6037174 1.7967106 -1.6752629 3.3399305 2.8963885 2.8427122 -5.3993716 2.3746815 -1.0609388 -0.8413078 2.1341066 1.292199 1.5118281	(S)-dichlorprop(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (S)-dichlorprop. The major species at pH 7.3 It is a conjugate base of a (S)-dichlorprop. It is an enantiomer of a (R)-dichlorprop(1-).
86289848	1.1433802 4.3362665 0.64054006 -4.351575 0.73375016 -8.664954 -0.9232273 3.2749007 0.86303645 3.2952058 1.3641255 -6.111411 -3.860808 1.8011295 0.50582457 -0.7484451 1.768155 0.09209862 -13.888594 4.58921 -6.1142077 -9.397262 -3.2514918 -9.127672 -5.191757 4.333865 1.0976255 8.182102 -2.6922617 -4.8457785 1.1368845 -3.0143175 -0.18047194 6.636402 9.794299 4.3326344 -4.179025 11.453135 -2.9750507 3.6372497 -6.5599194 -2.217029 0.2776779 -0.116737664 -6.4459624 -0.6705326 -1.1084692 2.8144135 0.11894083 10.757738 5.518071 0.32404646 5.9976144 1.7610624 6.697472 -2.6106536 0.37036136 3.3823981 -0.28812882 -2.2265205 0.35078642 -8.396935 2.2199728 10.060849 0.92059076 -0.9931826 1.6819711 0.81379807 1.6835227 -3.8171296 0.46137998 2.0477087 -6.6992626 5.7494454 -0.94540787 -1.8463296 -6.228425 7.5463243 1.1587017 3.2833772 -9.105122 -4.114238 0.025856597 4.6289587 3.7728179 -3.892585 4.1745634 2.1505861 10.049071 -4.006424 0.092943236 3.1408985 2.678099 0.13628548 -0.6420861 -0.89100766 1.8739011 -1.2762046 2.4474573 1.3646905 6.147313 1.5106108 -6.7394924 -3.0473576 0.12323503 4.5937133 -2.522955 0.7691091 0.64136106 7.8005743 -6.1844215 2.9823267 -3.054277 -0.8227186 6.1079845 -4.677225 -1.4886129 4.640019 6.1782093 6.800828 7.829366 3.463762 -8.335384 -2.3175602 3.1929905 -13.806506 9.4291115 8.267593 -6.0030284 4.7391934 6.3197246 -2.4358199 -8.161002 7.410518 10.305248 -0.35082424 3.6230614 1.7028396 12.675667 4.0632 -6.942986 0.13592568 -0.3342952 4.66955 12.3317 -10.169959 -5.7554812 11.5406475 -8.436883 2.3333378 4.694046 1.3260982 -7.119204 2.2917864 -3.378185 4.2261763 10.5842285 9.283728 13.475837 -2.5136962 -12.301063 1.1341786 -5.733328 -4.243265 4.05622 -0.86753833 13.181896 7.801849 -6.3794966 3.528156 4.731641 8.8639345 1.9704082 -0.4200421 -2.4487317 -0.45420665 12.520236 7.72571 -7.7921915 -8.060489 -1.3364527 0.32402462 -7.7223964 1.4052347 5.023455 1.9591731 -2.0064728 -2.071093 4.3634787 5.2072744 5.323076 9.91856 -0.61225224 0.2958236 0.00010318647 3.6857948 1.9276646 4.213563 3.9784994 1.6927035 -4.129759 -0.20845821 4.3420205 7.197257 3.2914686 -4.7036405 -0.44320956 -0.43155888 0.15199599 3.6430728 0.42149037 -1.2091092 -1.0060226 -6.6334963 -1.0078572 2.472601 -4.2176 -1.7311505 5.011884 -4.320617 -2.4258916 3.1770713 -2.6217618 5.8792214 -12.156474 -2.1423616 -6.583009 2.792578 -2.2200584 4.7203784 1.0969092 1.9915535 -1.8962411 -2.306245 -0.17061217 0.34978294 10.35889 0.6044657 -7.176533 -3.0021312 -1.4159582 -1.9898332 0.8240266 -1.1864883 6.3805118 1.7133577 0.98524237 -2.8831835 -3.383815 1.0545268 6.1777463 1.2852967 -2.6563818 3.8870742 1.6005656 0.78932816 5.4732275 -8.9828005 -5.1790037 -0.23620117 -2.4079368 -5.2599807 -0.009522613 -2.7556949 3.3867123 -1.0506558 3.1517127 -3.552343 7.0938835 -2.5243096 -2.7282276 -1.335377 1.1818426 0.6083783 6.8838468 9.159577 -3.1428285 -6.048804 3.6609955 -1.0236924 -3.6564837 -2.211805 0.7541462 -1.0076007 6.666395 -2.88086 -1.9329218 -1.7786173 7.7390018 2.5190227 4.6532054 -2.278186 10.24602 -2.264501 1.6213641 -11.271102 2.0951555 -1.5992315 4.943107 5.468116	Bhos#20 is an omega-hydroxy fatty acid ascaroside that is oscr#20 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#20 and a (3R)-3,12-dihydroxylauric acid. It is a conjugate acid of a bhos#20(1-).
11966199	2.26472 21.822517 3.4387283 -6.4391522 6.9586215 -27.994251 -5.2093425 13.9735985 4.923528 13.000141 17.84181 -17.110079 -0.8879019 14.525803 9.484919 -6.2508597 8.765378 -1.3794593 -38.117027 17.949007 -20.59783 -19.784985 -17.65018 -17.518265 -16.13082 5.672609 3.7025776 21.187668 -7.352894 -14.456479 0.82757926 -0.9594356 5.102145 17.150345 18.344341 9.670631 4.4011197 18.471052 0.11113384 1.6673197 -13.820703 3.787084 -5.364493 -10.094715 -17.207254 -2.8719652 11.586435 -2.222825 -1.3624495 13.432473 22.36534 -0.6661304 12.520175 10.818323 17.215866 -3.3559682 0.7062057 -1.0037949 -9.548484 -13.787115 2.5297678 -12.408873 11.121361 17.058714 -6.0080247 -2.4946556 6.7211986 1.7285981 4.236691 6.541029 2.014301 9.417767 -20.550575 10.314868 -2.0117748 1.8184294 -21.027727 13.284667 8.655585 10.484319 -8.122395 -11.505932 -0.91538644 7.7360287 2.6309621 -4.8828244 11.911683 4.574255 20.530748 -10.140094 -6.233901 -6.27846 6.9145975 5.045042 -4.458027 1.5372102 14.751357 -2.5911224 2.6833591 1.9551983 10.386931 5.27655 -15.058588 -4.7269773 2.3022757 -2.4057577 -0.13807118 -2.2019393 7.6898856 20.860298 -19.317633 -7.6531706 -13.590341 -2.4740756 17.316103 -4.616939 -1.5653069 1.9007479 12.239005 14.04128 16.659332 -1.2144051 -27.505285 -1.0919805 13.966106 -23.00826 30.101063 16.973019 -6.9716787 20.269205 13.284085 2.7974675 -21.702402 19.033684 29.755402 2.0834038 5.080262 -1.5763774 27.807528 18.190466 -3.6920662 -6.3514576 3.2944694 17.578863 31.333754 -25.236006 -6.785712 24.86502 -25.6738 5.6795406 19.835226 -1.4715403 -29.65618 5.8595185 -8.0435095 7.9559994 22.722868 20.251436 22.527775 -15.7029705 -14.544624 0.5589073 -22.258755 -10.648467 11.294617 -12.498831 35.09185 12.920091 -15.573597 -4.7992253 6.2050796 11.697179 15.5599785 -7.4935975 2.8238547 -6.8868794 25.792967 9.898326 -4.2686706 -3.037135 3.7282715 -4.2055135 -10.125548 -3.1223733 16.978855 0.79992247 -4.7807093 -3.015475 2.8838897 -1.3408645 17.548811 9.965507 4.58209 -5.8823285 -7.4510036 7.9596443 4.8448505 -5.15683 -3.1391492 -3.179059 -6.5526795 -13.375528 14.19625 17.078173 3.791822 3.491829 1.2136537 -4.163878 14.645919 14.586541 5.2934046 7.057844 -0.27446792 4.5369124 2.2633731 13.091963 -6.8791857 11.812983 12.203356 -2.8044238 -1.1231196 -12.364197 -9.488011 7.8340964 -18.774075 -11.037781 -2.529202 1.9409122 1.796884 -3.5538142 1.8173573 17.210358 -6.33244 -6.496185 -1.5157237 1.956243 15.372724 -3.0009267 -3.8212562 -6.588412 6.2794676 -0.98596597 -2.5561388 -5.7759 13.465578 -3.3288977 0.9454702 -9.265469 -5.2257066 -0.9989289 14.153371 11.625522 7.4413786 1.5726938 -5.230843 7.9208727 4.697803 -22.483473 -4.09879 -3.4000087 -4.1186466 -11.464463 -6.153196 -0.67529374 3.355229 -3.4489117 8.445157 4.0985317 8.929984 -4.7213216 1.7471982 4.5154676 11.526775 0.91194 27.540932 3.439675 -1.7377886 -11.313492 0.66749966 2.2795875 -2.5294893 -9.576484 -10.6634865 4.6120033 15.301904 -12.501348 1.877582 -5.911373 11.666952 -6.6958284 13.82725 -4.226314 18.171812 -8.593854 2.6983962 -19.800611 -2.9717076 7.498818 7.9416666 9.296054	3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA is a 3-hydroxypropionyl-CoA having a 4-hydroxy-3-methoxyphenyl group at the 3-position. It derives from a propionyl-CoA. It is a conjugate acid of a 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4-).
86289190	5.3336964 8.224236 2.653275 -8.238278 -1.4858816 -6.0939217 -7.211095 3.1540322 -12.495989 9.004825 15.195968 -8.397257 5.565135 -0.17742074 0.65017253 -5.3570433 4.4197497 8.5423155 -13.101174 1.2363154 -2.3157368 -1.9643955 0.8920098 -13.806503 -5.515971 8.605057 2.359905 14.264251 -6.643355 -7.586782 -0.40715274 -8.30258 -4.139818 5.807058 15.79955 9.21868 -1.7507188 14.464701 -1.0677056 9.213461 1.8124722 -14.245929 -1.9652947 -1.8721313 -11.480472 3.754994 -1.1746114 2.3919117 -3.734466 5.4752116 11.288413 7.4071727 10.230856 8.692526 3.9531448 -8.668168 -0.76444733 -0.27703106 0.8736245 -5.062031 0.13243508 -13.135492 -1.7437181 16.332375 5.9939647 1.4422647 1.4183781 -1.3219683 6.393533 -12.224934 4.7337537 -3.6197388 -5.578697 2.956143 -2.4071858 4.1359715 -2.673897 10.149733 4.8626103 2.484937 -6.048537 -0.15495712 3.222827 13.50234 2.7696612 -0.61858886 -1.1626959 0.9930911 13.395454 -10.751309 2.9966872 6.386559 10.484553 -4.001231 -2.7911487 -1.7198875 -0.43386447 0.9064868 3.8805969 6.976761 6.0470552 2.824049 -7.0291324 -1.3922123 -12.057021 8.391938 0.5105357 1.0706439 6.9299955 10.265449 -6.3297877 4.071567 -14.275906 -5.659842 -0.84407485 2.4072058 -8.112464 8.629393 9.171895 12.473754 19.38302 1.1644291 2.3584974 0.54942787 10.623481 -24.127636 10.777088 17.085846 -4.5486755 12.881885 14.129476 -11.676666 -5.3262653 3.2624385 9.969411 -5.36985 5.953149 0.33486247 15.67001 3.9545944 -5.084891 0.81738627 3.7151632 6.3695064 12.029953 -20.121477 -5.420721 13.7348795 -10.1411085 -0.805151 -0.4313563 -2.081367 -12.383308 2.5717087 -4.5006495 2.9678962 1.3888267 11.513178 18.795671 -3.095402 -14.462326 7.453441 -2.786148 -7.8131332 12.730975 1.2593645 2.4859676 14.02878 -4.8748965 8.812101 1.3567173 9.460953 -1.4186877 4.4061093 -0.4525866 2.4216502 15.545692 3.6772861 -10.704681 -9.586591 1.4050901 3.886957 -5.300842 0.41260993 10.046904 3.4622009 -4.959853 -1.4297965 6.318364 10.656662 2.588295 15.456855 -0.57541233 -1.7273482 1.6741629 6.8546906 6.5960703 6.964671 8.123906 3.2027829 -3.0657856 1.7961875 3.5920603 0.84155273 4.256861 -8.510373 1.2988231 -4.926257 2.946276 -2.6307302 -6.578787 2.5464342 9.657824 -13.379838 4.9454713 -5.745616 -1.1125077 -8.980866 8.600168 -5.694783 -5.382843 12.374675 -8.432335 5.163689 -23.00855 6.3083634 -9.488524 -2.8782666 -7.54363 7.7420177 5.0892553 2.147347 -3.0470443 -6.9879622 3.4744556 0.53446025 14.717157 -3.4584079 -9.209071 -5.3534594 -2.556528 -2.7231693 2.7744782 -3.240491 0.64113 6.4130673 -1.084751 0.5341561 -5.7566557 16.046917 11.485393 1.0360254 -1.9604036 2.9345365 5.1721296 -6.762982 12.43499 -5.461833 -11.860563 -8.228696 6.027299 -6.670261 -4.0792904 -5.782813 4.0725465 2.5422375 6.960871 -7.247961 11.750953 -3.4177876 -7.899725 -3.1685333 1.2241323 4.3103886 -3.14895 16.86486 -1.25585 0.88486725 10.2344475 -7.1542635 -9.450236 6.2330127 -5.7182 0.3554322 10.401276 10.408617 2.60644 -5.9253116 8.766123 10.021999 8.262657 3.305938 6.6766124 -0.72397643 5.907639 -2.9900565 4.8623405 1.1117064 2.3611968 3.2264285	(10Z,13Z,16Z,19Z,22Z)-octacosapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid.
45266746	0.5169598 0.7036688 1.6828848 -3.151576 1.3535261 -1.0292921 -1.5111183 3.0986369 -2.1876447 3.3410542 4.38557 -2.745531 1.146544 -1.8328013 0.1122195 -3.1355236 -2.3196828 1.4217665 -3.0310488 -0.7311478 -3.5993943 -0.70377105 -3.6854784 -3.6157956 -0.8819152 3.4371028 -0.2192676 2.2582564 -1.7128218 -2.06395 -0.08357602 -3.4956188 -0.7514261 1.6582738 3.5822854 0.41134155 -1.4799358 3.8701084 1.6456611 0.6797235 -1.2163682 -6.817868 -1.4620388 -0.578426 -3.4673636 1.3479166 1.1354235 1.0866606 -2.46131 3.2568238 4.183068 -0.43843722 3.8854806 1.8371342 2.1258774 -2.8877158 0.2801432 -0.81925255 -1.3201479 -0.69331735 1.2095159 -2.0092046 1.1035595 3.1206625 0.79208523 1.7185863 -0.19571543 -1.0072395 1.9766812 -1.1392267 -0.16303436 0.83186996 -2.0023627 0.5536585 -1.7482734 0.9631804 -1.4731451 1.9385808 0.21972081 2.8565743 -2.9266424 -0.9673661 0.27252918 3.4167829 -0.058640152 -1.3796834 3.2442997 1.7478225 3.9795158 0.967458 1.1728542 2.1637897 1.2234224 -1.6254086 -2.5425365 -0.8245718 0.503479 0.086070776 0.886635 0.8040109 1.4643501 2.2989159 -2.1946533 -1.1778184 -0.7751584 0.35920984 2.6475294 -1.5021147 1.9983596 1.9439628 -2.6404474 0.464273 -2.2311 1.5715264 2.1054723 0.31476027 -0.06482964 -1.3490194 2.67488 2.4637237 4.976547 -0.08724951 -3.0406494 -0.28175023 0.25923693 -6.3003073 3.0624104 3.6449554 1.1676857 1.6727954 4.451422 -1.8272341 -0.055614293 1.2884696 1.0654131 -0.9191959 2.3286743 0.07242875 5.932664 -0.16752154 -1.8327383 0.89638925 2.8484495 3.042252 3.350541 -3.6975386 -0.019695789 4.913828 -4.2041893 0.7724036 1.3138851 1.965471 -3.5823352 -0.73522127 -0.5357952 1.4682031 3.5696654 3.599533 4.642112 0.21420063 -3.2345748 1.1709987 -1.662533 -2.2078834 3.5699239 -2.1748548 1.5315247 2.9128637 -3.5062072 4.1517186 1.9097853 2.920476 -1.1958345 -0.5337494 0.41302514 -1.3725882 4.424426 0.61036056 -3.0521235 -6.034641 1.5351449 1.6401606 -0.20370182 -0.7852272 1.7921417 0.8411457 -1.1337821 0.23728095 2.912534 3.5110548 2.6432064 7.3219886 -2.6634479 0.20201242 -2.7656105 1.4092112 -0.6217023 2.382056 3.6293151 1.6674968 -3.3660498 -0.35736442 2.1797986 2.2446806 -0.67025965 -2.5748606 0.094111115 0.82213044 0.41927773 2.2179046 -2.6279528 0.96891695 1.5765568 -3.6087523 -0.52160275 -1.0859612 -2.2409768 0.41019148 3.666936 -0.55486095 0.35204527 1.5635588 -0.78755575 1.9177853 -5.1870894 -0.15657672 -2.312196 -1.5497679 -2.786382 2.9218438 -1.6270018 1.0770708 -1.3980923 -0.34003103 2.0110157 -0.34276882 3.994201 0.19542316 0.8452031 2.2501876 1.1630099 -0.14116496 0.51432055 -1.0721986 0.30263323 -0.20320868 -1.4069064 0.3779559 -3.3737378 3.887935 2.0320346 -0.65920436 1.6643264 2.7171504 1.7961078 -0.823501 1.2481581 -5.936786 -0.3146854 -1.0308512 1.6778643 -0.4452665 -0.13759986 -1.4530914 2.9132433 0.18500182 0.5448157 -0.635239 4.20358 0.7231001 -3.1931326 0.9005533 0.87326443 -0.53758895 2.0900626 0.59583485 0.8795591 -0.31466293 0.8520857 -1.0945561 0.55689585 -1.6245508 -3.5193582 -1.1390907 5.652989 -0.13655615 -1.20749 0.23782095 2.3109744 2.2577891 3.3918943 0.42518544 1.3610413 -1.642621 1.4113197 -2.7866066 0.41716757 -0.28471258 1.7055825 0.50959736	N-[(E)-4-ammoniobutylidene]propane-1,3-diaminium is trication of N-[(E)-4-aminobutylidene]propane-1,3-diamine. It has a role as a human metabolite. It is an iminium ion and an ammonium ion derivative. It is a conjugate acid of a N-[(E)-4-aminobutylidene]propane-1,3-diamine.
6919101	1.1588881 -1.3362648 0.6711522 -0.8912529 -3.53215 -0.67035985 0.60250336 1.1833885 -0.07649696 2.088408 2.1020513 0.10627608 0.7235272 0.86276764 -0.08684425 -1.5142149 3.799824 -0.16272931 -2.1626341 0.23776177 -2.0461416 -1.9191428 0.14391467 -2.7944174 -2.1280587 -1.3759319 1.6056865 3.689222 -1.8358516 -1.2043362 -0.58492494 -0.49959698 1.1555183 3.5660894 1.3825225 2.0673008 1.8941644 0.55178756 -0.654911 2.5610797 -0.53651714 0.43835893 0.19283493 -1.9263692 -0.31216815 0.7251842 2.53516 -1.1157568 -0.6489899 1.0044291 2.4735894 -0.12110811 1.993138 0.96206605 1.7173758 2.924836 0.97176206 -1.2455565 -0.18675822 -0.602557 2.1840577 -1.748179 0.84142107 2.110198 -0.37228966 -0.5993004 2.048382 0.46240044 0.882159 0.33321613 -0.084004536 1.7702005 -3.1400824 0.9829816 -0.24191763 -0.1645546 -2.1621292 -0.8531445 1.3215243 0.22455451 -0.7746726 -0.080300614 0.013863159 1.0731287 0.8860134 -1.3918302 0.39417282 1.4535604 0.97434324 0.07077412 -0.97050756 -0.32799 0.7578 1.9787403 -0.5033872 2.036981 1.9499453 1.6990356 0.7046349 0.58670074 0.91112363 -0.36915612 1.2377053 -0.33928552 -1.645216 -0.45761573 -2.331494 0.5568304 1.3273785 2.7163944 -1.8426759 -1.8784137 -2.7758899 -1.7047822 -1.0391003 0.64583385 0.28297788 -0.13645677 0.40457153 0.9273674 0.36519143 -0.9869117 0.875979 -1.1130188 -1.1058995 -1.8605602 2.1240091 1.7359414 0.26537392 3.010139 1.1669556 -1.3172382 -2.451081 0.5165437 0.04639758 0.69765806 -0.034354873 1.7012615 2.8318644 0.65700364 -2.7084017 -1.431716 -0.10517171 1.3835052 2.8271532 -4.4616838 -1.0748388 1.5910262 -0.8726472 0.7193093 -0.6453509 -1.6393405 -2.9556906 1.2314086 0.15269995 0.20317888 -0.5555616 0.72302246 1.6921486 -0.3762738 -0.9487227 1.1373764 -1.3231797 -1.8320361 -1.4041971 -0.41202262 2.3210087 3.1132464 -1.9152875 -0.36052066 1.752846 2.3923542 0.06212093 0.6667671 0.8340692 -1.7361103 2.652474 3.3491042 -0.41036436 -0.05329509 3.0151138 -1.4091997 -0.751194 0.96926105 -0.4710172 -1.379715 -1.7402537 1.5039978 0.14025064 0.8152624 1.2108694 1.1118215 0.80001795 -0.62175554 1.252364 1.4604306 0.122336596 -1.67585 0.25086358 0.33229348 -1.6238527 -0.28241152 0.84985495 1.1021602 -2.6375234 0.43268165 0.16639097 -0.10596494 1.4384042 0.55612725 1.2876825 0.6510686 -0.51497144 0.9319877 1.4717126 0.7445802 -1.6164045 0.47576478 1.3837996 1.9415069 1.1213701 -0.37181893 -1.2909197 0.43985727 -2.9120646 -1.1569049 0.75537455 0.66484356 0.20369227 -0.44903344 1.2816873 2.42876 -0.80078983 -0.27456605 0.7864619 0.34624383 0.6001894 -0.6348477 0.4812187 -1.0336908 1.6008924 1.6229466 0.7573449 -1.206104 0.5200127 0.49156255 0.88284045 0.97075063 -1.4247365 -0.11058471 1.1852411 2.9196167 1.1917243 0.6276305 -1.69733 -0.105052404 0.23829912 -1.0440215 1.0367595 0.20885922 0.44546804 0.8925554 -0.88355243 -1.652334 -0.7360954 0.11712747 0.6785234 0.18762612 1.9035559 -0.44840425 0.586032 -0.5593794 2.0471928 2.3916447 1.5921974 -2.0536282 -0.8888773 0.8946178 -1.2302612 -0.29107684 -3.0958545 0.107516535 -3.3966494 -0.4320711 1.3086396 -0.498012 -0.63909507 -0.9575552 1.6282711 1.4194828 4.2243204 0.6853074 3.2700186 -2.188908 -0.9086346 -3.4153385 -0.56939566 3.1691206 1.6077774 0.0070409253	Pivalate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of pivalic acid. It is a conjugate base of a pivalic acid.
75452	-1.550027 2.214545 -0.7176993 -1.2310259 2.0541036 -3.14954 -3.6811857 1.032611 -2.4005055 0.8118269 2.6920056 -3.585902 0.60044956 4.4374075 1.301362 -0.43042377 0.5416767 0.3841207 -4.85645 2.2435246 -1.8194418 -0.8669312 -0.18110412 -3.6273797 0.084173426 -0.195985 -1.2718697 3.7853136 -1.3590041 -1.290676 0.59173876 -0.56535804 1.8730257 1.5112354 -0.10011973 1.9481481 0.0010132045 1.3629482 0.17974128 -0.2833786 -0.705858 1.4332049 0.49887186 -2.3965383 -1.1061381 -2.7795045 3.0209281 -1.557616 0.14842676 2.0854342 2.1645713 -0.14580706 1.337309 1.30282 -1.1822104 -0.669436 -0.7099709 -2.9932754 -2.3434172 -1.0582585 -2.096129 0.05424813 -0.37339818 1.5255332 -0.09496961 0.08352789 -0.3669825 -0.31614992 -0.47367972 1.8888673 0.030089349 0.98742676 -0.7896085 1.4969131 -1.0236319 -0.6141676 -2.2296124 3.530685 2.427881 3.3462222 0.010838687 -1.8422446 0.22955549 -0.24111107 0.01015304 -0.7317264 0.38641754 -1.0713761 4.5255766 -1.2075157 -1.3179364 -2.2847493 -0.1118394 0.26394495 0.88273865 0.21340096 0.30544853 -0.3092121 -1.771429 0.3338466 -0.5732912 -1.2232223 -2.2980125 -1.4654514 1.8563142 1.34607 1.2173543 -3.3202524 1.0881299 1.7393011 -1.8858027 -2.2802842 -3.1972246 -1.1382324 3.3738956 -1.8526008 2.7343059 0.28917956 0.2987486 1.5976212 0.81517994 0.04962505 -2.8664732 -0.08337334 3.1829343 -3.6892397 2.312722 2.9145646 -0.26845232 0.7573269 2.8978019 0.30288354 -2.6161478 1.4830197 2.6782207 1.7227681 -1.5075988 -1.085881 1.5090632 1.8448474 -1.156249 0.056734934 -0.29779294 1.3211966 4.867544 -3.666088 -1.0489616 1.7945716 -3.6301448 1.8921034 4.8104534 -1.5475897 -4.366593 0.8903015 -1.7753861 1.4958873 2.8573873 0.49100912 1.3290219 -3.214583 -1.6045169 -0.61109906 -1.7331405 -1.5351627 3.9114218 -1.6044843 5.1318874 2.588048 -1.3817924 -1.4033556 0.8265251 0.14400372 2.8215785 -0.80040807 1.9710482 -2.280885 2.693376 -0.0364839 -3.9849758 -1.0997195 3.5005567 -0.2395497 -2.500506 -1.709917 2.9871426 0.32594427 -2.3726962 0.62066364 -0.39702693 0.22457378 3.1968567 -1.2254914 0.05354251 -1.3617327 -2.4372356 -0.17468476 0.6529553 0.080188215 0.23757571 -0.657382 -0.29616702 -4.406407 1.0319136 0.9473178 1.0436745 0.27592394 -0.82546353 0.082453564 2.6022604 1.5557129 -1.645626 2.7152576 0.9718873 -0.21888071 1.6583245 1.2559952 -1.7374662 1.8715432 -0.008607417 -1.5578871 1.7729328 -4.430841 -3.130975 -0.39832312 -4.001748 -0.11082904 2.7838638 -1.306989 -0.26719293 -1.4919704 0.6265143 4.4680104 -0.3615167 -1.5143306 -1.1183748 1.1759976 -0.2494205 0.023729578 0.50533605 0.045591246 0.2097871 -1.2621093 -0.25108033 0.120451525 0.035208743 -1.6395844 1.6503904 -0.2820867 -1.4333462 1.2710242 0.03865532 2.2852132 1.9042673 -0.37479302 -1.981033 -0.26201442 1.0207797 -3.2541387 0.38391125 -2.6381185 -0.70415604 -1.7501822 -2.410934 1.3769116 -1.699455 -0.79873955 -0.54166514 0.9632756 0.253503 2.12544 0.30368227 -0.59941924 0.5281842 2.6495407 5.211999 -1.7845807 1.7071894 1.9546916 1.0392207 0.5836822 -3.4471145 -4.931448 -3.242152 3.0238006 2.5759122 -1.7791162 2.9888856 0.09610638 2.3413303 -0.8605637 1.4209998 0.53205746 3.851282 -1.2018249 1.2159971 -2.2574296 0.3354966 0.17796883 0.125419 3.0491834	1-(4-methoxyphenyl)methanamine is an aralkylamino compound that is benzylamine substituted by a methoxy group at the para position. It is a primary amino compound, an aromatic ether and an aralkylamino compound.
5460314	7.126419 5.9595256 -0.50335115 -4.046094 -4.792142 -9.292627 -4.312818 1.4862657 2.763098 9.37651 5.451569 -7.554122 -2.9799337 9.150731 0.84074354 1.107826 10.238224 -3.952035 -12.040081 6.399219 -8.585527 -11.132986 -8.864117 -3.3429327 -10.005722 4.5972753 3.9742234 15.511578 -0.49573714 -7.908 0.087721735 0.75756836 -1.3306735 8.591104 13.26395 -0.69363844 -2.6508887 6.344267 -6.0811696 1.9016118 -8.236063 0.07208598 9.822039 -0.25405744 -4.344739 -1.7015411 2.5575461 0.44888863 -1.9196973 7.8075953 6.368939 -4.904134 8.010658 -1.378128 5.676189 5.227093 0.39430854 6.542483 -2.2044594 -1.0851094 7.5083175 -8.211687 -2.0606308 12.055399 -4.9060135 -3.6555257 3.6161265 5.8829308 2.5852857 -7.069984 -4.6833844 5.187088 -9.183229 0.8586278 2.6340156 -6.2812066 -6.049244 7.959895 3.1846652 3.914237 -4.333019 -3.5845635 -2.2558084 8.284463 2.456832 -8.168562 6.5374136 -2.5699484 11.585644 -4.500371 4.409321 -0.45837468 -2.9053555 2.0360436 -4.066359 5.0975356 1.0010203 1.3838001 -3.988467 -3.959979 3.1882517 -7.120117 -10.328277 -0.37459487 6.90563 5.1231756 -8.955752 -6.4469028 -5.652497 9.295522 -10.34367 2.3973172 6.500038 -0.5341817 8.52094 -7.71124 -0.20561308 0.9616703 7.82036 8.057788 6.1934657 2.183408 -6.559477 -2.4626765 6.404491 -12.918482 11.526925 5.995014 -7.3453183 7.977952 4.568183 2.3960865 -10.798409 4.066714 10.2348585 1.5685897 6.9951005 2.8012898 10.723457 8.220204 -7.1521916 1.5547082 1.7870047 5.1364717 4.5477347 -4.4523873 -7.843804 7.921807 -6.590062 1.2890892 -1.0040153 -0.9145056 -9.032059 1.0612913 4.219998 -2.3539407 10.007133 6.110316 9.220568 -3.5915353 -12.004195 1.3064632 -7.4419246 -5.0126886 -11.489184 -3.8009393 12.21266 4.412425 -8.779895 -2.7788477 -0.51644707 5.545486 1.9658822 2.846341 -3.0750437 -3.3459842 3.3898408 12.05907 -2.4899895 0.7015244 -2.2388144 5.8019905 -7.684634 1.660611 4.876142 -0.044356126 -0.590598 -2.8825228 3.992894 5.1838007 8.86221 9.08726 4.169905 -6.200873 1.5213208 4.902039 6.376298 2.4808536 3.1195621 4.51272 3.517407 2.2113497 7.125828 8.808249 5.3678703 3.6857877 3.4986796 -0.43637216 2.9715607 7.236752 1.5269564 -1.9166542 -7.931157 -6.2071824 0.6532576 3.714168 0.4696494 -4.103936 -0.12954757 -1.6386116 3.2866406 -7.255234 -4.0298367 3.045368 -1.849645 -8.970785 -6.6020455 1.8617386 -0.8748928 6.058774 2.1250339 -0.95743394 2.223706 1.2457643 1.7821537 3.4504197 7.8150725 0.23022859 -1.5927303 -8.163971 -6.0823936 -1.1008332 -4.400204 2.3863738 -2.5564017 -0.5405439 -1.92169 4.3926253 -2.7613654 -6.5783815 5.47208 1.3857397 -4.826686 4.2046075 1.4838117 8.809139 6.1672506 -6.0318007 -1.7588274 3.716247 -5.458129 0.17796886 -2.8871403 1.0622689 -3.3313565 -2.6508813 2.366822 -3.1655238 6.89945 -1.8083225 -2.6302989 -1.5634359 -1.0789133 5.0915303 10.792781 1.8214792 0.06565529 -4.07029 -2.445612 -5.8905783 -6.803198 -3.7974825 2.1169624 -0.86105204 2.2134855 -9.599769 -11.724088 -3.7890084 10.528361 3.3767757 3.8420537 -2.915407 15.537561 -0.43942147 -4.7018027 -14.317761 1.7748808 -2.3676233 4.701095 5.3653936	Cholate is a bile acid anion that is the conjugate base of cholic acid. It has a role as a human metabolite and a mouse metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of a cholic acid.
29697	-0.68424356 1.2450364 -0.9645718 -1.5902413 1.3463528 -0.469557 -0.16313173 1.5873438 -4.3952727 3.5010958 2.964382 -2.70635 1.9558663 -0.32199255 2.0349503 -2.3222256 0.3585272 -1.1645403 -5.439969 2.3571951 -3.0428739 -3.0745943 -1.704478 -6.1412964 -0.60590976 4.148049 1.296011 3.4845195 -0.916979 -6.5071087 0.024061464 -1.2170165 -2.291399 6.087368 3.9014163 1.9368325 -2.579978 6.398835 0.69534886 2.1522484 -1.7872871 -2.0247416 0.930933 -0.8773024 -3.404142 0.1934738 0.7909099 -1.3807932 0.43485993 2.8043733 2.5957234 -1.4143363 2.6459131 2.2025988 2.6368647 -1.3524189 2.761547 -0.58340824 -0.45944852 -2.0474415 -2.591689 -1.117612 2.3261058 5.883079 -1.4504452 0.66424596 0.2545464 -1.7982817 -1.4110237 0.013914734 -0.6658755 0.50006247 -3.1046274 1.7189232 -0.73655987 -0.13178593 -0.83643174 0.26743045 1.8332121 1.0408833 -2.987647 -0.26878804 -1.2538394 2.8665617 2.5896375 -0.31197274 0.46584043 0.80355805 3.0789156 -1.0761929 -0.62318045 2.7179596 -0.09254801 1.3570174 -0.30535704 -0.33491448 0.13559747 -0.7797952 2.885713 1.0539758 0.26375964 0.011023179 -0.024952866 0.7847985 -2.0472155 1.6625147 0.25752446 -0.8250391 -0.86152196 3.6715302 -4.2355437 -0.30411017 -5.0767803 -2.1044397 0.12665246 -0.31171268 -0.40466118 3.195757 -0.7361132 3.7117586 2.57576 0.8923454 -0.87187165 0.6805304 1.6060582 -5.699888 4.663581 3.1998043 0.45292044 3.8477504 5.9369607 -2.140987 -4.60596 4.172774 2.0610301 0.3377906 0.34701926 -0.045587253 4.655002 0.85435814 -2.3395553 0.52184665 -0.43730348 1.9754249 3.192262 -3.8205001 -0.3450476 2.6789908 -3.3285089 1.7402449 1.0994694 -1.7682703 -2.4553907 2.8182595 -1.840877 -2.3560653 1.4470044 1.4403706 4.2778735 -3.1318471 -4.4082437 0.36171904 -3.9763725 -1.8250384 2.0926013 -1.3124181 3.8555937 5.522229 -3.0197494 2.599742 0.8860238 2.9233851 0.46521047 2.6860683 1.018098 -2.189753 4.836601 3.7072563 -6.0785556 -3.7533562 2.5801632 -0.3788471 -2.7789245 1.2270453 2.312351 1.0308528 -2.8256938 1.475997 -0.4812013 1.6876353 2.4056616 3.1826823 0.34286237 0.37391245 0.5010407 -0.76459515 0.65683806 1.2192262 1.5236475 1.2004135 -0.10671458 -2.7986484 1.0245252 1.1929289 -0.8606977 -1.6256872 1.1280515 0.7676615 -0.4132992 1.0135996 -1.2625769 1.3265219 3.4936848 -2.3265586 3.5276113 2.2508326 -3.1592605 1.3311473 1.2817088 0.8908891 -0.75265455 1.5432146 -2.0866134 2.0776405 -4.827519 -0.08085582 -0.5073087 1.172151 -1.1003648 0.8666924 1.3852491 1.7819123 -2.6641464 -2.3041234 1.0143367 2.6338854 0.9696186 -0.62374204 0.010593476 0.34471685 1.222018 1.3166721 1.3416677 -0.42490813 -1.2951567 -0.6566976 2.5364199 -1.3537083 -2.6657555 1.1796815 4.198105 -0.30886096 1.1006534 1.3784868 -0.70475334 -0.83367765 3.4718597 -2.7346332 -0.53639054 -2.424891 2.251995 -0.95541304 -2.6844878 -2.119123 1.2478709 1.6000818 3.5343673 -0.32193035 4.4551005 1.0282549 -1.9549237 -1.4782425 3.305817 3.522769 3.2597244 -2.243855 -2.4303594 -0.1377146 1.5827899 -3.4865334 -3.7229364 -1.0195744 -1.0117588 1.7274638 2.5199194 1.2410994 2.4194832 -0.26663244 1.9008754 1.2862846 3.9960632 -0.1203413 2.706845 -0.15659587 1.1419772 -5.283174 2.9401503 2.5389407 2.8896003 0.52114147	Prothiocarb is a monothiocarbamic ester that is ethanethiol in which the hydrogen attached to the sulfur is replaced by a [3-(dimethylamino)propyl]carbamoyl group. Formerly used (generally as the hydrochloride salt) as an agricultural fungicide, it is not approved for use within the European Union. It has a role as an antifungal agrochemical. It is a monothiocarbamic ester and a tertiary amino compound.
16091865	6.51927 5.436663 -1.0378464 -2.947954 -7.643213 -5.1001506 -4.6852055 -0.5541503 2.9690483 7.570529 7.842942 -4.509013 -0.6073999 10.138347 0.78174984 0.84214056 13.815917 -1.3874747 -9.863976 4.45591 -1.083022 -11.541904 -10.265387 -0.34262955 -9.09617 -0.68551373 1.2717649 13.534151 0.9356094 -5.2595744 2.9380784 -1.063972 -2.0110545 5.455426 12.717456 -1.1166391 -0.85006833 5.99345 -1.7308451 -0.97286 -6.294302 4.7169604 10.940732 -2.6847913 -0.9695201 -2.2108912 0.5720726 -1.5324048 -3.6293457 3.3895047 8.58643 -6.663172 3.5925195 0.8820759 3.2939463 7.937715 -3.8108037 7.0613494 -2.3509953 0.64474463 7.085708 -5.229831 -4.4520426 15.086048 -4.9833536 -0.13652518 4.2075973 3.531864 4.2823834 -4.6225066 -3.6648796 2.5782619 -7.7031865 -0.60245943 3.4138978 -2.6286228 -6.7428756 11.274178 4.6635084 7.10212 -6.903199 -3.0370493 0.554701 9.148218 1.8561661 -6.822138 3.4688096 -4.9797783 12.24931 -3.3412895 2.4263024 0.6417939 -4.2214503 3.502406 -6.085189 3.3689487 3.0221732 0.37293905 -4.803504 -4.6540947 5.1683073 -9.517108 -9.223078 -1.5136842 5.831271 5.4326515 -5.454611 -9.257289 -2.734026 8.715145 -5.7908373 2.9154763 2.4237282 -0.52184564 9.421873 -5.6328936 -0.8789086 0.5606133 7.88337 7.410183 1.6213858 2.2184072 -3.1889567 -3.2952428 8.077222 -14.000396 10.764447 4.0062737 -2.881516 7.58452 1.1249931 2.672381 -13.0078945 6.7702065 13.002013 4.2687125 4.6421614 1.2441089 10.506081 8.704222 -2.7422194 -0.9254289 0.29146656 4.141151 3.698488 -7.792191 -6.183686 6.453003 -4.7896543 -1.714294 -4.352169 1.7035146 -8.108423 2.1789317 5.9910297 -0.95234853 6.152856 4.879155 8.055017 -4.804893 -8.969228 2.7039702 -4.0825124 -3.4876113 -8.176873 -1.2333282 12.946031 6.675497 -9.4944105 -3.8015463 1.4306691 7.1919107 1.5134944 1.8307087 -4.714363 -1.9441036 1.6957263 7.473482 -1.6464546 2.6577437 -3.238173 2.3666408 -9.187006 -0.18183705 3.2275548 -1.8348229 -5.907117 1.183706 2.187258 -0.093593925 7.841528 5.4880676 4.6775265 -3.5581498 3.9818778 1.3948505 9.047808 -1.0690317 2.2475483 5.1849437 1.1054423 1.5296383 3.7260284 9.489847 4.0610657 2.7918506 7.099437 -0.097073734 3.8979826 6.9310517 2.4237213 -2.1084027 -4.5438247 -7.2542925 2.4271307 1.8042663 0.8507781 -4.188354 2.0191534 3.1527646 3.9065871 -2.4593923 -5.299478 1.3249451 -2.5139143 -6.698366 -3.3938003 2.4873118 1.7891172 4.917382 1.2730837 1.4414613 3.9704378 -1.9949176 1.9460465 4.8535066 2.1238027 -0.9596349 -5.0335975 -8.795205 -4.0184746 -0.61421907 -6.5286045 1.2938635 -4.21542 -3.6687002 -0.62886745 4.591694 -4.922545 -5.5287004 3.1219115 2.5501952 -2.066907 1.8025781 1.1484743 6.9251685 3.720281 -6.159576 2.0823674 0.30871648 -7.812344 -1.4974166 -3.162425 -2.150966 -5.5662446 -3.7718565 2.1088078 0.09069933 5.877412 -1.4002273 -0.27436495 -1.2803782 -1.1148541 8.5023155 6.2729673 -1.8123251 -1.9193621 1.3581097 -3.7891698 -3.515262 -12.313852 -4.041524 -5.134309 2.7951033 -0.52177006 -7.211888 -7.815433 -2.7411692 7.205975 3.483066 5.3064513 -3.2654343 13.2429285 4.763248 -3.4651966 -13.265852 1.3942158 -3.92819 2.6233718 7.1880655	Maoecrystal Z is a tetracyclic diterpenoid isolated from the leaves of a Chinese medicinal herb Isodon eriocalyx and has been shown to exhibit cytotoxicity towards human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic diterpenoid, an acetate ester, an aldehyde, a delta-lactone and a bridged compound.
6199	-1.0690844 2.7406845 -1.1297051 -1.7584157 0.09752845 -5.3141847 -5.501631 4.1363487 -1.1670648 2.5048428 4.731362 -5.936518 -0.40557748 6.507837 4.3360066 -2.5496943 3.3074632 0.3981503 -7.6643596 2.727629 -3.8186607 -3.5392475 -0.17304873 -3.37539 1.3607546 -0.34281117 -2.1383219 5.336079 -2.3983688 -3.6979368 -0.76372385 -1.1885891 3.0990398 2.1423693 0.28140417 2.663016 1.4083507 2.1843507 0.44199443 -0.07968712 -0.61678284 1.9145824 0.8094688 -4.7717085 1.8139242 -2.0507226 6.315598 -2.9221773 -0.407207 3.9593349 4.6546636 0.026460724 3.0099597 2.2940707 -1.0878838 0.12622437 -4.3287883 -4.572156 -2.8279057 0.9625453 -1.4725571 -1.630701 -1.2458818 0.39328492 -1.055169 0.87799877 0.7583169 1.4383714 0.79222775 1.754308 0.9385722 -0.75798655 0.25172544 1.505298 -2.3265157 -1.7234596 -4.4066377 7.2858987 4.317954 4.73525 1.4920713 -2.7757916 2.341641 -0.7843267 0.021993116 -0.056817137 0.37919977 -0.58060265 5.495161 -2.7414966 -1.2710152 -5.2716436 -1.3724791 0.0041000918 1.126711 -0.1785663 0.18584882 0.6415411 -2.9998477 0.24679522 -4.2076564 -4.8506308 -3.3921738 -1.4347427 2.903914 1.3249794 0.89903307 -4.267241 2.539099 -0.9307612 -3.4756863 -0.59136546 -2.0610173 -0.50156 5.500834 -2.602236 0.6648085 -0.8675816 1.6598504 5.6283593 2.7373016 -0.43043804 -3.14354 -2.7150593 5.416373 -4.7667813 2.8705049 4.6922364 -1.8837861 1.7308662 2.5969102 1.611536 -3.739085 1.5721537 6.1092763 2.9166207 -1.6891258 -3.9394765 -0.5044046 5.422511 -1.5181209 -1.8887193 -0.38299853 4.7674103 7.2959375 -2.6907141 0.34397015 1.0861366 -5.47038 -1.0019145 6.414221 -2.6799557 -8.440124 1.4990618 -2.2968514 -0.29687434 2.1943004 -0.03293763 -0.0804341 -5.881527 0.0572481 -0.63774836 -1.7166523 -3.2512975 6.667461 -1.6122581 6.396259 3.1099303 -2.5088813 -3.128495 0.4093115 0.2042099 4.2383523 -1.4120831 1.5482664 -1.6294074 3.4413276 -0.40657628 -3.0849473 2.0103722 4.285928 -0.9598902 -5.5712485 -1.4936379 1.6510979 1.0740339 -4.4256134 2.249413 -0.9223866 -0.31613684 5.1972046 -2.9552667 -0.70959175 0.73289907 -4.1622853 -2.4984467 3.1037672 0.12975761 -2.6851501 -1.6600826 -0.044261314 -6.4937363 0.65217644 3.4179175 -0.61674505 0.91060984 -0.4897031 -1.7375674 3.8608155 2.3513367 -1.6577402 4.0594363 0.86914444 0.28997427 3.0300622 2.237602 -0.30952317 3.329887 -2.601174 -2.5053127 1.4233832 -6.817145 -5.654561 -4.3986206 -3.7467117 0.48284346 6.2298265 -2.0581036 2.2708533 -3.456767 2.5736794 7.5072756 3.1491313 -1.9777346 -3.7271404 -1.0734416 -1.5398742 2.578473 0.74772674 -2.1673465 1.2230633 -5.0491495 -4.9096193 -0.124675855 -0.013076857 -1.2231218 3.172395 0.7013335 -4.8230267 1.0297736 1.5591024 4.108433 3.874395 -1.2910008 -3.7586062 0.46706486 2.5015008 -1.8071579 0.08736348 -6.6901517 -0.36291268 -2.4521596 -2.0204542 5.415432 -5.5035324 -0.12969187 -3.3904054 -0.34112608 0.07722381 4.942636 2.338704 -2.326379 0.3169126 5.920615 8.687777 -1.7830889 2.5749779 4.4882026 0.7061587 0.011238411 -6.533615 -4.55053 -2.6038134 6.467873 2.5271692 -2.3803816 1.837119 -0.86972153 5.8698297 1.0902643 0.5439294 1.0865265 5.1814137 -1.5668336 2.0317507 -2.8635702 0.9068404 -0.6615193 0.26941037 3.2527723	Psoralen is the simplest member of the class of psoralens that is 7H-furo[3,2-g]chromene having a keto group at position 7. It has been found in plants like Psoralea corylifolia and Ficus salicifolia. It has a role as a plant metabolite.
44229190	2.227629 11.045496 -2.552006 -21.802895 -9.423036 -15.147908 -7.8188925 11.777379 -4.0906587 20.90351 16.462175 -14.901284 12.005588 11.260246 11.151029 -18.783882 12.906898 -0.24607708 -39.191174 -10.491617 -1.2062325 -18.77794 -14.696037 -24.985733 -14.376522 -1.1939447 7.8643036 41.66985 -12.216218 -18.408487 -3.6719007 -1.5163119 7.429247 9.058392 31.264414 11.406112 -2.7596405 16.344479 1.40901 0.35049915 8.23981 -8.145786 -1.0692248 -17.92996 -21.947222 9.7778 0.15808688 7.2352614 -4.191679 19.251316 21.59847 -10.331999 24.993206 21.420834 19.830568 -8.582285 -9.220342 -4.085649 -5.176998 -17.503239 14.355174 -19.148481 2.6635683 28.767708 -11.9130535 9.181282 8.574546 -7.5172935 19.995142 -4.7776375 12.701867 12.660827 -30.976562 7.8588037 -7.769457 0.45568988 -22.372217 11.095097 9.402889 -11.261309 -18.295593 -2.9114635 -9.34905 10.930437 6.0006495 0.17164156 8.699304 -3.8596005 19.593601 -7.573855 -3.2437124 9.111467 23.530405 3.5800397 -1.6218826 -2.885012 18.817945 1.8821033 10.319348 -4.6920533 12.087947 -0.6253027 -23.338215 -10.89768 -9.149178 12.957445 -1.6881745 -3.9104083 15.899786 13.487997 -12.738162 8.653238 -25.41573 -5.0771937 -1.1828154 -12.87919 -13.748706 9.57068 18.686026 32.38005 27.685831 4.507455 15.050577 9.278332 6.476106 -45.887306 27.786976 26.219734 -9.194718 25.50273 15.014673 -4.3698273 -26.690212 20.375683 31.178743 -4.1297107 1.0833704 7.158373 50.474663 27.448444 -20.637676 0.703387 -1.6462374 18.67572 24.160671 -59.071606 -9.613723 15.991798 -39.962658 6.289222 -9.264521 0.65631145 -41.41293 16.667683 9.890948 -2.0360153 22.085081 34.58926 47.24902 -17.536385 -42.561626 11.051526 -10.316751 -23.33359 10.577689 -3.8367665 15.350075 28.081135 -22.090338 7.146415 14.285197 30.241713 -0.43999964 8.016084 -16.119171 -8.082809 34.449463 25.891172 -14.053068 -15.493857 -3.7352293 2.3768687 -22.75761 -2.6262202 22.065878 6.034118 -9.516046 -1.8143356 2.0260522 5.509725 3.9747007 35.27373 11.278295 -7.239796 2.3054144 7.287116 18.094465 2.540218 5.418503 12.464384 -3.472019 0.7812232 14.82811 18.636133 -0.14027451 -6.2358284 5.4566407 -9.355339 8.011695 6.115645 -15.355031 8.453669 -2.4555273 -24.609745 7.881628 -3.888329 6.419096 -2.1769135 24.138609 -7.9253125 -2.2401872 22.28457 -18.052027 15.001318 -33.202774 10.756462 -13.470964 6.777577 0.90244055 8.394746 3.4038815 7.2906437 -10.271426 -14.588812 8.194015 4.0840845 16.147802 -14.500385 -16.3676 -22.408117 -5.556894 8.774089 -0.21812198 -11.050456 -0.90010095 10.896951 0.029089583 -2.6173642 -9.511479 21.406881 9.3730955 -1.1507165 -0.7616466 5.136691 8.190818 -3.4209325 13.618738 -22.001772 -11.205296 -6.0613317 -7.2615795 -28.575727 -9.160257 0.13532446 3.8878975 15.501814 13.443769 9.903766 15.37284 -7.623944 -12.482291 -5.1560225 12.028431 7.3266697 7.4710174 26.065372 -1.7599988 -1.7616174 14.145081 2.6495595 -24.108337 22.198925 -16.694893 -6.0365543 20.593975 -6.849848 -5.661691 -7.8400145 30.840187 20.715042 22.755823 7.784742 20.332615 6.0146537 1.524677 -20.131378 4.1688952 10.672071 10.210187 7.612688	D-mannosyl ditrans,polycis-undecaprenyl phosphate(1-) is the organophosphate oxoanion formed by deprotonation of the phosphate OH in D-mannosyl ditrans,polycis-undecaprenyl phosphate. Major microspecies at pH 7.3. It is a conjugate base of a D-mannosyl ditrans,polycis-undecaprenyl phosphate.
2804644	-2.6909945 4.331099 -1.774168 -1.5404159 2.2632341 -5.8956423 -8.206977 0.13115877 -2.697427 0.37355354 4.7195315 -4.7613416 1.2529778 7.7791214 1.5921478 -1.7314111 2.7604303 1.0120977 -10.801622 5.567114 -2.293124 0.2559142 0.60872656 -6.4566975 -1.3141514 -1.5777345 -1.387023 5.9339695 -0.77698344 -2.3684676 1.4782915 0.47267744 3.4423766 3.750464 -0.0017273948 2.4449916 3.3890917 1.9985447 0.81305873 -3.069538 -1.9642326 2.91238 0.09441033 -5.3496757 -1.4410236 -5.962598 6.0404496 -4.5220227 0.3306073 1.1530336 7.2833977 1.6913664 2.8655343 3.0191312 -3.7054224 -0.4623968 -1.9712776 -5.2628183 -4.8076134 -1.7890896 -2.1306653 0.30692455 -2.3989573 2.3656564 0.38877112 1.2827215 0.3206654 -1.5356334 -0.8083057 4.833681 0.43008754 2.4462562 -0.8705952 2.1429245 -4.676588 -0.5845883 -3.5492725 5.3387547 6.577355 6.2398353 2.576282 -3.4927773 -0.48177695 0.95468277 -1.7158505 -3.0880451 0.5177822 -2.5290291 8.718513 -0.81756645 -3.7900424 -8.926754 0.023250967 0.4332083 3.00425 1.0173395 2.168396 -1.5331948 -4.530922 1.983753 0.6802637 -3.184108 -3.977113 -2.0907464 1.0216494 4.2232084 1.9112103 -3.967096 0.20517257 2.8222778 -1.760419 -3.2556887 -3.1759148 -3.1540263 5.219736 -3.5010026 2.4567726 2.354047 0.6088479 2.9978478 2.7607965 -3.5488591 -3.536463 -0.57627225 6.583878 -5.4949713 5.827389 4.325215 -0.8608676 1.0613583 4.1855826 -0.4687525 -7.086283 1.9117056 6.9375196 3.9402146 -2.287513 -4.206482 -0.052186027 3.795303 -1.5660189 0.6784489 1.7090477 2.6030111 8.433434 -6.986216 -3.049793 1.7772979 -5.6086926 2.0711148 7.0103903 -4.739838 -8.026947 3.0956192 -0.97318673 1.3789439 3.4301486 0.8397685 -0.16054554 -5.090339 -0.73888373 -1.3647895 -1.9654633 -0.5558414 5.249716 -3.865145 9.477723 3.8039353 -1.9256592 -4.0889635 -0.9188372 -1.3307475 7.533441 -3.518273 5.284157 -4.9583726 4.2237206 -2.4036286 -6.610764 0.17859982 6.2815347 0.7772836 -2.8318958 -2.86172 4.475005 -0.12699065 -7.017598 1.5326568 0.07289957 0.65197253 7.0747256 -3.5377028 -1.3226025 -3.2636273 -4.127106 -2.9692268 1.8735621 -1.229549 0.7616052 -0.24857533 2.9707084 -5.993648 1.7922876 0.7391498 1.0547692 0.44120422 -2.6738758 -0.93858916 5.9351864 1.7003686 -3.6262846 7.2579765 1.9406661 2.0637398 6.4937844 3.0575395 -3.1462126 5.500748 -0.33302844 -2.1105394 5.064367 -8.29907 -6.376514 -3.267891 -5.6749063 0.98820084 5.7328014 -2.5163505 2.134927 -1.2372503 1.5850453 10.499645 0.60806775 -2.695375 -2.952494 1.2302885 -3.2520876 1.4545729 0.3822694 -0.4004877 1.4610692 -4.6937923 -1.4524157 1.1983998 -0.7165251 -2.0040722 4.1898193 -0.4426947 -4.805215 2.9509485 -0.9558881 5.12582 7.5945716 -0.7889249 -5.4095273 -0.23022053 2.352895 -6.2994957 2.68578 -5.12341 -3.9077408 -1.9739575 -4.516415 1.7893233 -5.1323514 -2.4257607 -1.4562557 2.4207249 0.3426189 2.51478 4.147764 -2.5674386 1.5013145 8.779856 11.580059 -4.134514 3.561925 6.383749 1.1213555 -0.7285695 -7.8926873 -8.266611 -8.747889 6.1515055 2.8244085 -1.1789274 3.6689134 -2.8563516 3.3068175 -0.7586491 2.1444535 3.181122 8.182385 -2.3129244 2.573006 -5.0650125 0.027174532 2.5147495 2.0661578 5.6557255	2-fluoro-6-(4-methoxyphenoxy)benzonitrile is an aromatic ether that is diphenyl ether substituted by a cyano group, fluoro group and a methoxy group at positions 1,2 and 4, respectively. It is an aromatic ether, a member of monofluorobenzenes and a nitrile. It derives from a diphenyl ether.
135567477	2.4660373 14.019062 4.462214 -17.512863 7.972676 -20.52831 -10.465184 12.288249 -7.6262374 5.816549 14.118809 -22.279892 -2.7587185 -2.05328 -1.111682 -8.1462555 -2.3957822 7.1815963 -33.684147 5.098904 -18.801405 -16.277061 -2.8937798 -33.037678 -8.568607 18.869526 1.6227416 20.814089 -11.648802 -15.501355 2.7489612 -13.137099 2.8987763 17.997396 18.854963 16.09182 -12.006545 33.773705 -5.104279 14.922051 -12.391461 -19.818968 -0.87899625 -6.966327 -21.693224 -3.6050048 -2.5272613 6.441613 -2.262624 24.986813 19.36313 7.986379 19.748903 12.605835 17.685308 -12.2670145 1.2593559 0.013073444 -2.9368613 -7.379117 -3.85471 -25.535192 4.9943867 30.212297 10.467491 1.6577408 0.69944125 0.21916974 3.225872 -4.2667785 -0.56942004 0.946116 -12.04234 14.181854 -6.644919 -1.8152122 -7.9343677 18.268175 5.337715 7.808227 -17.434937 -9.14366 0.78625596 13.667546 7.0119905 -3.3826349 12.3055 9.567195 33.060432 -13.375792 4.5427976 9.42458 11.074058 -0.43445987 3.0203776 -1.8345534 3.8943212 2.584219 6.1796203 16.929846 16.843819 9.738038 -18.553951 -3.760889 -10.926445 11.5291605 2.987786 5.642408 8.02561 21.284266 -13.482971 10.34873 -16.45862 -6.3694367 11.989078 -8.819652 -4.1651535 11.313805 16.174444 24.216764 28.559446 8.429167 -24.73897 -3.3588583 12.729163 -38.465637 21.839613 27.116764 -1.6669722 15.158773 25.164131 -12.397829 -15.557517 18.59691 25.36158 -1.9551088 10.167761 2.9920115 34.929848 2.6732025 -17.734411 2.3000638 3.328649 12.049305 35.313656 -39.152344 -14.52739 30.517862 -25.331553 4.203643 15.318055 -0.6422434 -19.837261 8.420931 -11.544118 11.239196 23.1361 25.522045 35.883636 -5.631053 -26.674397 3.3507867 -18.357765 -17.740389 20.559196 0.9130926 30.787043 21.841766 -14.279933 15.112523 9.995979 22.883078 4.057638 -3.0884893 -5.4843197 -4.4390645 35.801434 14.445924 -31.46109 -30.796543 0.19536392 4.838929 -16.455055 2.6312325 19.364807 9.339845 -4.9200172 -0.4627843 12.779274 18.798233 12.524984 27.552769 -6.886289 -0.41565764 -2.8505518 4.5281653 1.837519 13.759081 10.999313 1.8154113 -12.565006 -7.039087 11.320147 13.298665 6.899399 -17.38818 -2.229135 0.7092974 1.6766591 3.7046173 -9.371004 -0.7601937 10.196926 -19.615726 -1.0362899 4.033757 -19.174807 -2.594852 18.08723 -11.818865 -5.3096633 5.6801558 -12.726858 12.047166 -40.497967 0.43275845 -11.56392 -2.8292363 -12.063399 16.958513 1.3012524 8.979723 -9.762335 -8.803016 0.037285514 0.57577944 28.217058 2.8436334 -15.789848 3.8237438 -2.8091578 -12.031362 7.7363224 -4.758263 12.168416 7.687416 8.529991 -9.299229 -11.633078 15.079388 13.47384 1.8841151 -2.4094312 6.5195036 2.4657073 -5.102583 14.598682 -22.730015 -16.632082 -9.506796 1.3503015 -14.530201 -1.9871494 -7.4090815 9.566094 -4.543297 2.688551 -11.2327385 20.873526 -6.3692613 -9.207228 -9.819382 1.3995875 8.001308 15.333578 25.776964 -8.992106 -9.392832 17.017975 -4.9281535 -14.064066 -7.6822414 -7.232277 -1.1775157 25.733921 5.6227527 2.3143497 -2.2018173 20.273373 11.7873535 19.805813 5.301916 22.426954 -4.819269 12.444414 -21.702124 11.119294 0.1629194 11.840357 13.824838	1-O-[4-O-(3,4-dichlorobenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(3,4-dichlorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
21933884	0.7358322 0.24281389 1.0862825 -1.2925947 -3.5227914 -3.053658 0.477511 1.0957528 -0.2664068 2.8109522 2.4301934 -0.40103573 0.677942 0.7366048 -0.1252622 -1.3272644 2.671373 -0.2548611 -4.2528625 0.57033765 -3.4948473 -3.5525346 -0.5961329 -3.4416697 -3.1184716 -0.071275055 2.4380105 3.8715825 -1.4894311 -1.4889464 -0.6452296 -1.3278501 0.712371 3.9556959 2.37666 2.7499502 1.958084 1.058023 -1.1661026 3.6604702 -1.3258681 -0.3781056 0.6716867 -1.6857375 -1.5736117 0.7700245 2.23399 -0.17157815 -1.3118877 1.9371271 3.3663208 0.73840165 2.1571548 0.8056481 2.246733 2.7561243 1.7836504 0.37760198 -0.43249735 -1.4053166 2.1010525 -2.5478218 1.7500086 2.570417 -0.39950368 -0.50113785 2.4855785 0.18040353 0.85940343 -0.10857269 0.18570393 3.1375322 -3.2744179 1.0813884 -0.7005006 0.3998593 -2.1883414 -0.56148136 0.67333555 0.7165091 -1.2708346 -0.7800717 0.25775653 1.028122 1.153837 -1.9726936 1.1918837 2.2782004 1.5205976 0.6532985 -1.0854461 -1.3479815 0.17451572 1.3469752 -0.73001647 2.5960855 1.6439309 1.5668665 -0.16704431 0.6722053 1.7044644 0.14099817 -0.03151217 -1.3886031 -0.83001584 -0.76312727 -3.0067844 1.743393 1.3607727 2.6545682 -2.589884 -2.7172813 -2.2958765 -1.9531001 0.7548224 -0.022856712 -0.2276997 0.22757293 1.2711349 1.457826 1.150745 -0.74398494 -0.9382085 -1.1105195 -0.6622186 -2.3552854 2.4014604 3.2505426 -0.583074 2.8780599 1.6103982 -0.2441102 -3.1972978 0.4920809 2.3405058 0.4355004 0.05411567 0.9012076 4.149562 0.42077824 -2.9707782 -1.3689849 0.8183005 2.7880971 3.7062414 -5.020704 -1.1626894 1.5531547 -1.4510727 0.7858968 -0.19709828 -1.1323822 -4.031928 1.6692809 0.26270443 0.3401212 1.0329914 1.5229038 2.2014365 -0.7659145 -1.0328808 1.5681227 -1.1296654 -2.944687 -1.1397985 -0.7033707 3.1868804 2.0676353 -2.1469338 -0.3602863 0.8828407 3.7579136 0.45102915 0.04580681 0.5578751 -1.6412041 4.0838785 4.0761085 -1.399649 -1.4154706 2.80768 -1.7242227 -2.3428526 1.4744618 0.17226689 -1.0156504 -1.179733 0.7928653 0.8464859 1.2165145 1.9420648 2.2683 1.5338416 -1.1209042 1.162291 2.6646237 1.3052174 -0.9653041 -0.09160658 -0.30896434 -1.2165122 -0.022304097 1.4166296 1.2988325 -1.7425663 0.6496544 0.5409742 -0.2612087 2.3385065 0.96139234 2.033966 0.53280693 -0.87151223 0.7635525 1.1942263 1.6249086 -2.2027013 0.7103854 1.8740093 1.4187733 0.9003624 -0.18510959 -0.7788257 1.296619 -3.3201535 -2.1580048 -0.429159 1.7758415 -0.462595 0.37808555 0.6547576 2.659423 -0.87490237 -0.22306328 1.1281509 -0.47411275 1.327236 -0.9397751 -0.10636726 -1.6622671 1.2835375 1.9782281 0.36935258 -1.3392522 1.8510731 0.7861091 -0.5252822 0.7209929 -1.5902591 0.3643217 2.5085566 3.313112 0.2599205 2.185883 -1.9596852 -0.16894871 1.0547767 -1.7127472 0.85086876 1.3057659 0.17051014 0.3331027 -0.4775333 -0.86119634 -0.43931475 0.39170593 1.9458023 0.20539375 2.9992096 -1.2356441 0.5264624 -0.13054469 1.0905728 2.4342198 3.2668817 -0.3474777 -0.9640969 0.1389442 -1.215751 -0.6272527 -2.4894657 0.14538369 -3.2357621 -0.0051227408 2.6131403 -0.97827077 -1.3127904 -0.6390007 2.6818504 1.1590335 4.6455235 0.5944443 4.4977098 -2.4770474 -1.6985419 -4.475491 -1.0640637 2.7426946 3.1529527 0.41833496	2,3-dihydroxy-3-methylbutanoate is a hydroxy monocarboxylic acid anion. It derives from a butyrate. It is a conjugate base of a 2,3-dihydroxy-3-methylbutanoic acid.
54711812	-0.3399022 3.784496 -5.8212967 2.1080065 -9.159593 -8.027032 -4.8765793 -0.01779817 1.0447155 10.556415 -1.0931076 -3.1900582 1.2007778 7.4131994 1.3907821 0.66188574 10.022823 -0.18774205 -13.005428 4.2989593 -5.13184 -8.908966 -4.1790023 -7.408119 -7.1237473 0.6031204 3.0136545 12.3645115 -3.7239072 -6.0820656 -2.0335484 -0.28565076 2.3892844 10.121178 10.612229 1.8084835 -0.7722943 3.9705453 -4.155861 1.5510175 -1.9669266 4.0925293 4.4091387 -2.9064782 -3.687785 -5.3655224 2.703701 -0.469117 0.24479583 6.286908 7.8197336 -4.5508738 8.518347 1.1016576 5.277231 4.5927453 -3.5802538 0.07337593 -2.3846412 -2.392895 4.4253826 -4.293802 -1.6602316 11.554905 -5.133636 -0.83264077 5.108519 8.403211 3.7925644 -3.2296343 0.27754286 10.097685 -12.224548 -1.134124 1.2100335 -6.1693296 -9.49047 7.174767 5.9663486 5.7715445 -3.8851895 -2.1895783 2.429432 8.604063 2.682312 -7.0565286 4.405615 -2.1859827 10.394072 -5.423725 -0.68038625 -0.2153342 2.4995632 4.4765654 -5.974558 3.875442 1.3865539 0.082457036 -1.1579555 -4.4073186 4.244608 -6.9242663 -10.478416 -1.7637575 9.226232 2.0962305 -4.048158 -2.4885232 -3.5850246 8.897439 -3.7768688 -3.2467892 -4.5531054 -5.224812 5.0524397 -6.1481876 2.019979 3.817967 5.9160643 6.2953477 1.9265001 -0.7300998 -3.228441 -3.254673 5.6847057 -11.784842 16.039282 4.0287356 -4.921837 10.466971 7.5866184 0.003486067 -11.727692 7.0573378 13.848405 1.2787154 4.6657033 4.654494 8.870929 9.757875 -4.6916914 -2.2777553 -2.3373332 6.4657574 9.041793 -7.525622 -5.5420604 7.499957 -8.350772 1.7150971 -0.32688195 -3.7448113 -14.688316 4.0361013 1.7979404 -3.638607 10.425939 4.947466 6.985613 -6.3587847 -10.654854 3.760806 -7.2653656 -3.0598495 -3.64 -4.144661 14.18625 11.232892 -10.4048605 -4.6575603 -1.0043339 7.9789557 4.641068 2.5512931 -1.6407564 -5.426863 5.259598 12.236315 -0.7614455 3.928911 1.6772032 -0.327192 -7.4855847 -2.7402687 3.5688694 -6.570652 -6.839471 2.0628474 3.7615056 1.0064363 6.737281 6.4443088 3.9742787 -1.1801953 1.9679899 4.5798407 7.7233768 -1.3316773 1.798667 5.878444 0.78306 -4.3493257 4.5207906 8.94822 -0.118568435 2.0250492 3.516289 -5.497845 3.515605 2.7666006 5.267062 3.1937199 1.9883325 -3.2057207 5.543236 4.3791676 -0.28223065 -1.5206703 -0.02894336 -2.8366492 1.9768155 -6.9243965 -3.3987885 2.1586506 -9.837195 -6.156033 -4.1393194 0.69410026 -0.89347607 0.6785601 4.522514 4.148348 3.1770453 -0.8619095 -0.36887315 1.6843948 3.6445532 -1.0218807 -4.2536235 -6.881947 -2.282103 -2.511712 -3.9189558 0.7482369 -2.747459 -3.0301635 0.2536748 0.10986496 -4.8814383 -6.0605054 9.147486 4.9327116 -3.1525807 5.8721123 -0.18177658 3.7022154 6.699088 -7.8803763 -0.8116129 1.4706198 -5.24755 -2.119415 -8.95054 -3.587084 -9.087723 -0.6939664 3.8555818 -1.5242815 4.7532396 2.0870235 -1.2007904 -4.0923586 -0.2669027 4.502926 5.398095 -4.1261487 -1.5086945 0.35112557 -3.1714659 -4.5081596 -13.2733 -0.40916893 -3.1917436 2.5165915 2.167143 -8.549607 -6.5901856 -1.0457802 8.929037 5.629864 2.1282475 -5.238422 12.637275 -2.7828648 -3.6070697 -11.563147 4.978414 0.40281898 2.6134038 4.5274396	Sch 210971 is a member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. It has a role as a Chaetomium metabolite and a chemokine receptor 5 antagonist. It is a carbobicyclic compound, an enol, a monocarboxylic acid, a member of pyrrolidin-2-ones and a member of octahydronaphthalenes.
11987811	4.7005506 7.3672934 -2.568235 -2.140676 -4.593735 -6.750451 -6.4729214 -1.2847704 1.4632775 8.131385 7.613995 -6.7584276 -1.6018802 11.524977 2.4043927 1.504426 9.047383 -1.8356278 -9.944899 7.3845506 -7.8680196 -7.8403363 -9.08946 -1.0469422 -8.067238 2.4054978 -0.48897368 14.809845 -0.26493913 -5.746147 1.2961588 1.3626773 -1.5293572 5.0957503 10.008677 0.9810621 -1.8160268 4.3592367 -4.610546 0.4832013 -5.4510303 1.6941949 10.0259495 -1.7353526 -0.43705872 -3.7320557 3.3974607 -2.0704517 -3.210305 5.7842603 5.0971665 -3.6306677 4.46496 -1.3441651 1.8117359 6.156477 1.5341938 6.159611 -1.8044645 -0.016908351 5.1155047 -6.555237 -2.8674634 8.150226 -2.9754894 -1.6823858 3.4614415 4.666738 1.9932771 -2.569114 -4.4762883 2.150962 -3.5319116 -1.2327209 4.7651324 -5.812015 -1.4704645 10.146624 4.446391 4.4243536 -3.2030838 -2.9565945 -0.5623616 7.0102086 3.1932855 -7.636789 5.79175 -3.1446 14.496607 -5.722955 4.427046 -3.304779 -3.8866267 1.7204723 -2.6272364 6.6154566 -1.9473085 0.85956234 -4.180112 -1.1935397 0.56478196 -9.857527 -9.329985 -0.5153559 5.702825 3.0465512 -7.09854 -6.448678 -5.8298254 7.3280964 -9.259734 1.8263324 4.9257035 -0.6168611 7.575678 -5.095845 -2.9392617 -1.588511 5.3778086 6.7087045 2.8562458 3.7403045 -5.8038163 -3.4675467 7.5153418 -9.351987 9.077063 5.623281 -4.8168807 8.80652 3.9757814 2.5224164 -8.914858 0.86744034 8.669219 3.0731676 5.8895392 3.925876 8.74264 7.033578 -6.472695 1.3670262 1.380806 6.172864 0.7880007 -4.8097653 -5.2992854 5.300137 -3.6531305 0.2710845 -3.232854 -2.66849 -7.100911 2.0020733 3.849451 -1.5858506 6.682288 4.280334 5.4091287 -3.3527517 -4.674689 2.220102 -7.5911026 -4.064819 -9.72052 -2.8563457 8.04876 -0.6086242 -3.3688164 -1.4990107 -1.272035 2.6697102 2.0099332 0.26069802 -2.7206247 -2.9746559 0.5020088 8.469396 -2.5168443 3.125079 -3.0247629 5.995766 -8.4467125 -0.9776981 5.8513365 0.110862784 -1.1441426 1.2352638 3.334756 3.3011146 7.8009405 6.609629 6.1234784 -5.744298 1.176678 2.3755546 7.4429154 -0.21646184 1.386092 2.2009807 4.018727 -0.5177049 6.919841 6.6334443 5.9934106 6.661698 2.149159 -1.7136934 0.9314368 5.526816 0.14925773 -0.6804435 -4.035589 -4.7926745 2.2855265 2.5103593 0.7734815 -4.121185 -1.2705665 1.1361877 5.695383 -6.3500957 -3.1763198 1.8526582 0.58202225 -7.423413 -1.974192 0.9619476 -0.5046444 4.036294 -0.898335 -0.9360682 5.816949 -2.1024258 2.9256215 2.465181 3.578789 1.3402318 -0.8548825 -8.471266 -5.825471 -3.1916041 -4.313446 2.3255105 -4.2262945 -1.3049942 -0.14177494 4.856625 -1.7921758 -3.8208854 3.8752036 1.7624544 -1.5752015 3.0178626 -0.6084377 6.0796094 5.8877277 -3.7111259 1.9109325 2.1432767 -6.8109303 1.4827412 -4.0316844 1.2857322 -5.8986473 -4.945816 1.7192541 -2.7261202 4.9591537 -1.4211736 -1.1824203 -0.37265614 -5.476203 6.5789003 8.69795 -0.13814713 -1.8259181 -2.6610754 -1.6417989 -7.4379177 -9.077137 -3.7216775 1.0290899 2.0099547 1.8235395 -7.808221 -11.44072 -0.5712819 9.390489 3.508636 0.8122617 -1.9516405 11.912101 -0.48217678 -2.62152 -9.914987 1.2551923 -3.4752405 1.1542463 4.8981614	4-pregnen-20,21-diol-3-one is a 3-oxo Delta(4)-steroid that is pregn-4-en-3-one carrying two hydroxy substituents at positions 20 and 21. It has a role as a bacterial xenobiotic metabolite, an Escherichia coli metabolite and an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It is a 3-oxo-Delta(4) steroid, a 20-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.
18981459	0.3073573 2.5100768 0.87573093 -2.103593 -1.2697266 -2.1491687 -0.8903675 0.83265793 -2.2422493 2.7700098 2.4855673 -2.379092 0.7934561 0.568011 0.5662166 -1.5182977 1.9644936 1.0105004 -3.846129 1.8729126 -0.74246514 -1.7468076 -0.85392094 -3.81357 -1.6514324 1.5029755 0.9651734 4.0091896 -1.7414253 -2.8228507 -0.646049 -1.6415488 -0.34862718 2.3034792 4.071561 2.8302565 -0.73671556 3.7093458 -0.1378151 2.38126 -0.7290771 -1.6234242 0.014702812 -0.21065243 -3.0341058 1.7829005 0.42555934 0.8763733 -0.91606176 1.9633029 2.0072 1.3836313 2.1562743 2.2093248 0.6224601 -1.2737569 -0.34357437 0.45143235 0.3278602 -2.0091698 0.09775615 -2.7835157 0.32907468 3.6309974 -0.34228897 0.3713472 1.0151057 0.03380449 1.1643225 -2.4671817 1.7956861 0.70006216 -1.6637948 0.31927392 -0.7525184 -0.2767556 -1.5176854 3.0554023 1.1156802 0.49590316 -1.2833622 -1.0270183 0.20074752 2.5081756 1.0101557 -0.4736902 -0.92095774 0.7685783 3.3317368 -2.2096486 -0.0657648 0.81944406 2.4775891 0.036180764 -0.68129784 -0.27519125 -0.19991836 -0.17967647 -0.33732226 0.53880346 1.3117596 0.1519728 -2.6453574 -1.203361 -1.9914153 1.0906585 -0.7540577 0.7854405 1.4040616 2.0783286 -1.6982478 0.1596653 -3.465262 -1.9926546 -0.21441096 -0.34107408 -1.5449505 2.427224 1.0323999 3.559471 3.274116 0.66613233 -0.26046938 -0.043973014 1.92646 -4.6681256 3.1141913 3.9663198 -2.27284 2.4257915 2.8942423 -1.7488196 -2.1459455 0.9783413 2.8818374 -0.3909276 0.8090616 -0.009721935 5.8353834 1.6616501 -1.6733791 0.5925849 0.77872336 2.2035084 3.5843885 -5.227547 -2.2408404 3.3838549 -2.5894024 0.5463781 0.45356917 -1.0412415 -3.6382 0.7365553 -0.22848386 1.2222961 1.8721666 2.9057412 5.2105427 -1.0513978 -4.9183917 1.412548 -0.8295483 -1.8088815 1.9094589 -0.6514392 3.0203433 2.958934 -1.8859808 1.8575472 0.6166366 2.1676507 1.2288222 0.7077939 -0.5401358 0.44817764 4.482015 2.1879787 -2.1257372 -1.8525497 0.3321234 -0.5765711 -2.6447258 0.63665545 2.1133165 0.98044467 -1.2697078 -0.3887947 0.9535623 1.5751345 2.1183114 3.6893587 0.6765397 -0.18890066 0.29635927 2.5386322 2.881097 1.3886917 1.7354721 0.31277642 -1.4786127 0.28309947 1.3347051 1.8758218 0.46114138 -1.6247898 0.6243944 -1.0882385 1.2204982 0.2672749 -0.12885691 1.307706 1.3987821 -3.2252135 2.2384367 -1.5550665 -1.4515345 -1.912592 3.0049584 -1.3152921 -1.228831 3.240117 -2.374584 2.7481253 -4.884304 0.8432312 -2.0853367 1.3747773 -1.4105978 0.94963974 1.4515421 0.45763877 -0.8104874 -1.1313752 0.16205044 -0.2427268 3.0044122 -0.6869205 -2.90835 -1.6668036 -0.5928395 -0.64615804 -0.2784418 -0.50335586 0.96015215 0.2752698 -0.50537765 -0.050745692 -2.1143556 2.5029743 3.8158529 0.34407854 -0.79812455 0.895612 1.3047694 -1.973248 3.704909 -1.8820552 -2.505776 -1.9012203 0.68424475 -2.9844198 -1.2841989 -0.9265311 0.2746449 0.6293353 3.1966689 -0.93953097 2.6061046 -1.5215713 -1.7807659 0.33637246 1.0614374 1.517726 1.063021 3.9943736 -0.6589391 -0.5324122 0.82827896 -1.6619391 -2.800397 1.8339326 -0.1336076 -0.5854555 2.620472 0.4500448 0.097471364 -0.7916587 2.9623008 2.329244 2.4062316 -0.49075538 2.0285902 -0.7991891 0.9714151 -1.6381644 0.7566001 0.32808584 2.052283 1.6493236	6-hydroxyhex-3-enoic acid is a medium-chain hydroxy fatty acid comprising 3-hexenoic acid carrying a 6-hydroxy substituent. It is a medium-chain fatty acid, a straight-chain fatty acid, a hydroxy monounsaturated fatty acid and a homoallylic alcohol. It derives from a 3-hexenoic acid.
9963968	3.975014 20.97959 5.031032 -17.37312 5.217428 -43.462917 -5.9345527 14.068606 10.177011 12.611285 6.2077827 -33.926254 -19.809519 12.869813 0.32795298 -11.707467 4.8622627 1.5097733 -62.676 16.364527 -24.146015 -36.900417 -25.401388 -37.741932 -25.963047 26.642256 1.7929641 34.057476 -7.360056 -19.366207 12.188594 -14.215688 6.921977 29.923483 49.833984 11.766384 -21.566397 44.557087 -8.997727 11.596764 -27.434418 -16.658756 -1.2648536 -1.0791377 -29.357182 -4.855366 -5.0350266 15.888231 -3.3912206 50.69931 27.193577 1.8567537 29.381577 11.008125 34.22542 -13.7310505 -1.2407435 11.901436 -2.2238927 -7.8535457 3.3023698 -42.7055 3.1586926 41.31995 6.4826016 -2.4102373 7.440285 10.07758 3.8376708 -21.321701 -0.94650483 3.7298484 -20.983568 21.910913 0.063443646 -8.774495 -26.331234 39.078354 2.3687057 9.183149 -34.173397 -16.165085 -2.4705532 22.147827 11.590054 -8.369735 27.643864 6.754629 45.322323 -24.277514 4.0754614 11.451097 11.077022 -4.425803 -4.6505876 -8.267926 10.317459 5.0999417 11.344943 12.748088 25.950314 7.122363 -37.416958 -5.761167 3.133426 23.253016 0.52442646 9.970102 9.381461 27.510693 -22.5237 20.976059 -8.335337 -6.1859922 32.117954 -22.419584 -11.926634 15.48639 36.737026 37.624485 41.16986 17.511225 -39.50253 -7.164035 17.21906 -68.22857 44.528847 41.184322 -23.937304 26.155617 26.744904 -8.562959 -28.372084 30.451288 56.819416 -1.0589098 23.85956 7.5453005 52.633354 18.617083 -26.547737 1.2322986 9.394348 22.25307 53.960567 -41.53987 -26.380838 48.926506 -41.733257 3.99711 22.963774 2.9122899 -33.07722 14.192396 -13.445122 16.799194 45.468746 37.682053 58.753128 -11.002206 -51.624676 7.938636 -26.42854 -24.607738 22.640114 -1.6396898 61.97138 34.39728 -22.86788 11.875889 17.173187 38.282913 8.774871 -3.6974025 -14.535992 -1.0530856 46.270195 31.295113 -35.818302 -29.614653 -15.52654 7.157611 -32.333084 1.7458941 20.072622 7.286575 5.737968 -13.590397 21.76588 22.107597 18.22795 39.390747 -7.5450397 7.9571676 -2.9169085 17.353945 4.3330097 19.374933 17.671011 6.6640296 -13.678713 -3.4190729 17.404716 33.34357 17.252998 -21.200794 -1.5839233 -2.2145183 1.8322691 11.826083 -1.3810735 -8.42374 -2.9842014 -31.348864 -11.397576 12.109985 -16.112766 -3.5440145 24.680304 -21.614105 -8.328547 1.8273953 -13.133786 23.693865 -49.995922 -14.733897 -29.755886 1.7655388 -9.224693 24.391645 2.2025046 5.2677803 -4.937774 -2.51265 -1.1653497 0.58273226 46.319885 4.668335 -28.701052 -9.491973 -12.806282 -20.836685 -4.0685973 -6.606515 26.841421 14.097681 8.788541 -17.27982 -16.6574 7.1785455 25.203674 5.61389 -12.509709 20.276546 13.546363 10.460441 19.636082 -44.64834 -30.19155 -2.1289344 -12.875207 -21.3283 3.2999132 -4.5000095 12.74423 -7.3365808 13.089273 -12.794593 34.8994 -5.5385756 -13.191366 -10.778401 2.165284 6.712911 34.49528 48.746315 -7.0871115 -20.69006 21.322645 -3.9657416 -16.896812 -12.616241 -5.1137743 -1.8489662 37.34431 -8.357174 -17.255985 -11.901441 38.862576 20.578629 22.357208 -0.94252896 47.336536 -5.6616287 11.434161 -48.931507 14.740304 -11.84029 19.821047 22.7448	Fattiviracin A1 is a carbohydrate-containing antibiotic isolated from the fermentation broth of Streptomyces microflavus strain No. 2445 and exhibits antiviral activity against herpes simplex virus type 1 (HSV-1), varicella-zoster virus (VZV), influenza A virus and human immunodeficiency virus type 1 (HIV-1). It has a role as a metabolite, an anti-HSV-1 agent, an anti-HIV-1 agent and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a carbohydrate-containing antibiotic, a beta-D-glucoside, a fatty acid derivative and a macrodiolide.
136165271	-1.8139756 4.8895164 -3.4114306 0.44154906 2.3451734 -4.927109 -4.036549 3.3594577 1.7764304 0.7236006 1.812721 -5.5072155 0.83689094 5.1475286 1.6015015 -1.4354036 1.2560053 0.46867794 -10.095844 2.8789272 -1.9851177 -2.4880831 -1.6504408 -3.205376 -0.837287 -1.0601274 -1.6626099 2.876784 -1.5356482 -3.9471729 -0.72160673 -0.4912963 2.803539 3.9727588 3.8112152 2.5089283 -0.66727304 2.3046327 1.4369023 -0.9854137 0.6257987 0.44451892 -2.8668263 -3.4200842 -2.5723536 -0.5835232 1.9265301 0.17286862 -0.06902307 1.8718312 3.0795112 -1.3467556 1.4482529 3.0489392 -0.56448954 -2.975924 -0.39133495 -4.903051 -3.933243 -2.3423963 -1.3091966 1.1285386 1.404206 0.59984195 -3.5431411 1.7563174 -0.6621822 4.339124 -1.8695676 2.2761612 1.2355728 1.4725665 -4.9974065 -2.4464123 -2.8399704 0.0055136085 -3.6425626 3.2538636 5.053701 7.0034103 0.06594616 -2.8797185 0.19250205 4.1885486 -2.0125952 0.26775214 2.1794796 0.89807016 1.8691846 -2.0534315 -3.242612 -1.1380873 -0.9468445 1.0061078 -1.4657212 0.863857 0.59878075 -1.9378983 -2.7746077 0.32899588 -0.97939074 -1.7181647 -4.9601793 -0.63398415 4.816408 -1.6252172 4.4554443 -1.6903493 -0.66154474 1.7112315 -1.9517908 -2.1770484 -2.6349475 -1.7866051 6.956102 -2.2734716 4.24578 0.59823376 2.3639493 5.8708196 3.4345047 -2.3318737 -6.2943463 -1.2681352 3.9070828 -1.9274421 7.0201015 1.5917431 0.3775847 4.0343766 5.395438 -1.073901 -5.491007 3.6920872 7.2375507 0.9764747 0.19831353 -2.5959063 4.2398076 7.42949 -0.10468304 -3.8115737 0.12704623 4.070018 5.8211675 -0.14324075 -1.4915015 3.9796574 -5.842514 0.93026936 4.1631193 1.4071192 -10.0468855 -0.80331445 -1.2985599 -0.95501614 6.7082076 -0.055039734 0.7777896 -5.9078884 -0.18839327 0.045763247 -4.492529 -2.2245114 4.179864 -6.1612177 6.457712 3.1701293 -0.9182873 -2.0010326 -2.238794 -1.924041 4.5813184 -3.3489983 3.3607025 -1.4028462 1.8431354 0.60673684 0.8631119 0.34913862 2.7489574 -2.412393 -0.7636942 -3.3438594 5.370853 -3.5225627 -3.6855004 2.3357182 1.4878201 -1.6237593 8.503705 1.3078554 -1.5585102 -0.5506073 -5.517328 0.9461265 1.0780222 -2.050423 -1.5190935 -2.1955993 1.2302241 -7.110352 2.3201447 1.8911042 0.2821585 2.1670687 1.7782353 -2.154099 4.4546046 2.8086355 -1.085992 7.117275 2.3082502 3.1570723 5.877541 2.4581568 0.5841161 3.9007525 -2.8901463 -1.4469178 0.3564273 -8.79514 -3.1786191 -1.6963205 -5.987841 -1.8675101 2.131736 -6.6612997 2.5776598 -3.6487386 -1.768749 4.557737 -1.202818 -0.4945901 -1.2369114 1.3192716 2.3074346 -0.3591254 3.3910801 0.14026973 3.125669 -4.6107183 -3.3879104 0.27563378 -0.55071115 -2.7467177 3.9128258 0.71382356 1.023605 2.2634926 3.5393832 1.225888 1.1647984 2.4864008 -2.8517995 3.0837388 1.9677832 -7.120341 2.41126 -3.718737 -0.56009746 -3.0194268 -4.1548204 2.1846826 -2.9991953 0.6384068 0.83697355 2.5964963 1.2201345 1.8713262 0.98563015 1.3473237 1.2105906 5.048353 4.690058 -2.4465175 4.4947796 0.9181857 -0.25206438 -2.6361434 -1.6337583 -4.8469386 -2.278576 1.6786937 2.1714425 -4.5989904 0.9590918 0.39417213 1.9222524 -3.6711965 1.4753984 -1.0040482 3.8142629 -1.6272031 0.50339615 -2.5149338 0.8411122 1.2885977 0.45748445 1.998332	7-formamidino-7-deazaguanine(1+) is a carboxamidinium ion that is the conjugate acid of 7-formamidino-7-deazaguanine, arising from selective protonation of the imino nitrogen; major species at pH 7.3. It is a conjugate acid of a 7-formamidino-7-deazaguanine.
5462475	-0.18462592 8.024383 -3.1921563 1.0167433 1.557245 -13.156545 -1.5184075 0.6872039 2.7515078 5.507245 0.8679577 -7.289506 -4.769094 2.8294542 0.8524043 -0.64029396 3.5265691 -4.580534 -16.57774 7.56508 -4.0659676 -7.706571 -5.963097 -2.2254815 -5.5192037 2.7456224 -0.58503336 3.6903303 -0.68131876 -4.2567396 -0.33172783 1.7289397 2.2919178 6.72656 10.279385 -1.5372574 -4.8566165 4.8698106 1.2315482 0.5418 -8.084978 3.2420788 -3.6790438 -0.49203545 -6.36081 -0.43222812 -1.0533721 1.7455885 -3.2247405 8.834339 4.340906 -1.6726234 4.1995244 0.62054056 8.219606 0.47354463 -3.3917308 3.1441069 -5.020524 -4.5322323 4.111877 -4.7459974 3.9155846 5.4835916 -4.606844 2.1756115 2.2640862 4.786951 -2.1334975 -1.7328063 2.1204293 5.299597 -10.411337 1.5922998 0.24171863 -3.0260127 -8.051856 5.01739 0.85698843 4.7069125 -4.4560585 -6.142083 -6.0568075 4.0928245 1.0483836 -1.9115498 5.773199 1.4880234 5.212212 -1.6718439 -1.5471742 -1.0056251 -1.9943715 1.9801967 -2.4706826 -1.8272005 5.5439606 -2.0207472 1.5102559 -1.1698788 7.986783 1.7495 -8.208755 -0.56521374 6.4475927 -1.5087054 2.5487459 1.0752696 1.2452142 3.2781742 -5.905758 2.5085404 0.43005607 0.39938676 9.887417 -5.9138384 1.7312509 1.9166824 4.44851 4.629073 4.4789896 -0.5831944 -9.867758 -0.31022894 0.96467716 -7.3233094 9.711542 6.4108505 -5.536442 5.1479883 3.6578841 2.0809422 -5.1280365 8.675528 11.376273 -1.1844577 4.1838713 -2.035782 8.83092 5.9524155 -1.7313077 -0.97739255 1.8393799 1.5906705 12.280792 -3.0736654 -5.37881 11.10679 -9.236289 2.170796 7.304779 2.0679755 -4.782838 0.5718096 -0.51853025 4.2491293 12.465319 6.0546517 9.529326 -3.930485 -8.231156 -0.14475971 -5.5027094 0.20675378 3.2010002 -3.615933 16.575445 3.1555731 -5.2059565 -2.9010427 3.1208167 6.829061 5.6811094 -1.1862398 0.1887076 -0.5452991 7.163815 5.1415505 -0.69625497 -2.3075902 -5.039276 -0.46058968 -5.328461 -3.0512733 3.5864627 -1.095449 2.999297 -6.51838 3.8799438 -0.92416036 6.838908 4.974715 2.9218502 1.4777148 -3.5033805 5.887284 2.9999073 0.9236223 -0.3826157 -0.6193155 -2.541472 -4.2542844 4.6173916 5.820778 4.1876435 0.5517835 -0.058200933 2.6556926 3.2986166 6.658916 0.899063 2.165119 -3.0403626 -1.121351 -0.5682156 4.6337 -1.1218128 2.6992207 4.7294936 -2.7943766 -2.664036 -5.4764543 0.37061453 5.9104185 -3.2933578 -5.394055 -6.1899796 -2.745261 -0.47871655 1.7486769 -0.5512224 2.3663743 -1.8705828 3.256996 -2.649362 2.3563774 6.7614326 -2.231528 -3.2927709 -3.338575 -0.89603335 -0.27661386 -1.1262431 1.1009635 3.1060333 -1.5201572 -0.8939228 -3.4531703 2.1223345 -0.966903 2.6298294 -0.39160377 -4.365684 6.9330263 4.0161676 8.5013275 -0.3763268 -10.41402 -1.1851025 2.6630888 -3.6339536 -3.1273863 0.23494563 -1.5464113 3.5837975 -1.970062 4.8130608 4.145013 3.4018335 -0.72386146 -3.0585449 2.1930766 2.0702038 -2.680627 6.407579 6.1515574 -0.48766732 -5.1954417 2.56951 2.9223728 3.2141328 -6.3470387 -0.17244044 -1.9072329 4.161044 -7.3295026 -0.26295736 -2.4654562 2.3391984 -0.93840474 2.0654979 -7.6697383 6.909665 -0.8192346 0.9231163 -7.675461 -0.2894125 0.9714775 5.120574 3.792092	1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate is a scyllo-inositol phosphate that is 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol carrying a single phospho substituent at position 6. It derives from a scyllo-inositol. It is a tautomer of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate dizwitterion.
5568	-1.5285594 7.1254797 -4.345163 0.07035655 4.19982 -4.5303135 -11.359213 0.8247175 -8.275571 6.589278 7.377439 -5.9466248 -0.47742844 10.2603655 2.5511966 0.51025075 6.0841303 0.10173462 -10.136455 5.654745 -7.8275037 0.20361835 1.9075739 -8.393916 -1.6365049 1.6967949 -0.48586714 7.1330457 0.52175397 -7.1713324 -2.5633495 1.7954867 1.2060975 6.7594957 -0.38938382 2.6692827 5.2533927 5.675625 -4.0045094 -1.3312804 -4.1885386 -1.6148915 5.0082746 -3.4118474 -4.804237 -1.6809113 7.7730103 -6.371001 2.1426322 -2.0034251 5.143548 1.3226256 7.0757627 -1.6992847 -4.271288 0.94135517 -0.8684487 -6.920526 -5.252329 -3.531407 -0.14206104 1.5845608 0.31608945 4.3165145 -0.3319211 1.3535799 -0.6580771 -2.0565534 -0.5377785 1.046107 -1.3674699 3.4198596 -0.29338813 1.81516 -3.3599744 -3.7788508 -0.27881253 5.29153 11.409328 3.40448 7.3557363 -1.921878 0.50963247 1.3366367 1.2440997 -1.3436812 4.3111763 0.77378845 10.5096 -1.3974044 -4.509419 -7.322078 0.68014306 -0.0005513206 -0.3818947 3.2561316 -0.41253415 -0.4352942 -3.5077214 4.3956842 -0.8146609 -4.638203 -0.39972597 0.41672143 -2.0769074 6.1527867 0.9230185 -0.9775202 0.7160528 6.058278 -6.2418156 -2.664641 -6.535146 -7.023478 2.4969676 -3.907301 -2.125368 4.576268 -2.770487 6.251314 5.495082 -4.0949306 -5.6905637 -0.005381301 5.9625506 -11.211802 9.078455 8.40919 3.002556 6.4313154 8.116262 -6.06319 -12.2593565 5.6186166 6.673625 5.08642 -0.74443895 -5.3675356 0.27274692 1.5731708 -5.4479127 4.4499364 5.1320353 4.647536 11.597245 -9.034219 -3.0809639 5.638369 -7.6199465 4.061354 7.527727 -10.210836 -7.2551894 4.691463 -4.2121587 -4.394045 2.265104 2.757619 3.281858 -5.9706283 1.3211334 -0.7755423 -9.351097 -1.8610501 0.39102003 -2.2347736 12.063085 5.0012226 -1.6653622 -1.1096809 -0.7901523 -0.27770242 9.170865 1.7775736 8.500013 -8.301346 8.139076 1.6399779 -10.36786 1.9307975 10.995638 1.8804687 -4.6860266 -4.4491196 7.048465 -0.39981425 -9.349982 6.1219683 -1.5967661 1.8429657 13.851326 0.54234153 -0.35403883 -4.24501 -2.140925 -2.5661426 1.7113298 -0.9541682 -2.3163314 4.950123 6.322255 -7.386677 0.97089493 -1.8012495 1.954132 0.9717693 -2.1153247 -4.5992293 4.053845 1.9198539 -2.3175302 8.069279 4.9782047 3.8834875 7.9541645 3.7017052 -4.0477576 5.0581965 -6.150075 -3.5581288 5.7235966 -9.828315 -7.0616164 -7.725243 -9.107826 -2.1887183 4.038179 -2.8516507 3.3753073 -2.1993127 6.815564 13.009853 2.9887304 -2.3210983 -1.8301476 3.4646103 -4.794118 2.7405455 0.6040197 -1.0438005 1.3650318 -5.5331655 -3.3446872 4.3639426 -2.855074 0.13851748 7.2992067 3.013107 -7.808234 4.21293 4.5770736 10.5973015 8.768793 -0.4746456 -7.790247 -0.89252794 4.6015267 -6.087426 -1.0181826 -8.189742 1.3309577 0.21095857 -5.968143 1.2120892 -6.0338035 -1.892943 0.29970363 -0.8880926 3.1713536 5.5252085 1.2164721 -3.5141597 3.1716237 9.007897 15.172519 -5.3362703 0.2997084 4.532565 -1.6244619 -5.3893123 -11.924638 -5.255758 -8.942405 5.78853 3.8006692 -0.7737682 4.025565 -5.02884 2.6191306 3.5917115 3.3368497 4.230536 8.960018 -3.7525496 5.075986 -8.198682 2.3030727 8.821686 4.8108616 2.5375102	Triflupromazine is a member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(dimethylamino)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, a first generation antipsychotic and an anticoronaviral agent. It is a tertiary amine, a member of phenothiazines and an organofluorine compound. It derives from a hydride of a 10H-phenothiazine.
16678941	0.06215495 8.231326 -4.097831 -4.859358 -0.42996442 -7.777858 -9.046521 3.8639627 -2.526229 3.4033842 9.372055 -9.293348 1.23659 11.492551 4.6482983 -3.0795393 7.985971 0.006888345 -12.550449 7.148424 -6.3578124 -7.140094 -1.8669118 -5.4799814 -1.723039 -0.36886746 -1.3337519 9.421717 -1.9900807 -8.814588 -0.52438307 -0.63575864 5.6581583 9.469538 0.9368253 6.3653646 4.7980065 4.829319 0.16902336 -1.540171 -4.267524 6.565226 7.167114 -9.158809 -2.3406034 -4.2193832 9.225241 -4.623283 -2.7761796 4.1744776 9.753811 -0.77681816 3.8823078 5.494275 -2.2414877 4.0153313 -4.848135 -4.160333 -3.8463671 -0.9171325 4.6745605 -2.253623 -2.425983 4.4003897 -3.9396722 1.5565766 1.5813287 2.0485547 -0.18014142 4.0533857 -1.0159503 1.5122563 -3.4884462 -0.5468453 -2.5092704 -3.0824437 -4.208984 10.042451 9.806327 8.944997 3.1601365 -6.595365 2.2772317 2.9562292 -0.04113167 -4.6641307 1.4515575 -2.7526562 12.256842 -3.4900644 -2.6780622 -9.809658 -2.696327 1.9407469 1.9166615 4.4242263 3.2703972 -0.9702579 -10.340785 1.2877121 -2.6314323 -9.418244 -7.3248134 -2.5952964 5.599917 3.987899 -1.0952145 -7.5731883 -0.035802692 7.0513844 -6.4799414 -1.4740433 -2.2539225 -4.0420513 9.449936 -5.462108 3.9511673 1.2221552 2.3424382 9.633521 2.9082732 -2.3991232 -8.054971 -3.1500638 12.586967 -9.531746 10.425701 7.984013 -0.89615965 5.431419 5.665592 2.3469281 -14.972873 4.1655455 13.159378 6.7943964 -2.3445659 -5.03933 5.9162955 8.782039 -2.4823391 0.4041773 -0.081719995 6.115348 11.25083 -12.080432 -6.7790947 3.5534368 -8.178329 1.2509505 7.180271 -6.2843513 -13.389383 4.4740686 -1.3638868 -1.4715149 7.002677 2.3492622 1.2783968 -10.438988 -0.8401877 -3.0361507 -5.996619 -3.4892023 3.4557128 -4.8327093 15.797193 4.143545 -6.917155 -5.4671226 -0.7262173 -0.22206312 9.873296 -1.8590672 3.1700182 -5.981421 7.6992574 2.7288904 -6.565861 3.5659482 7.0744257 0.29880622 -9.562811 -0.84767073 6.744651 2.845178 -11.352604 6.0616636 -0.4088454 1.4568602 13.297896 -2.3445497 -0.05827716 -5.1721425 -3.7595341 -4.814567 8.632083 -1.9523546 -1.1089839 -0.31762412 1.28332 -8.452723 0.75472695 6.0900464 0.35373 3.2905917 2.5936618 -4.187254 9.012364 5.8839164 -2.9441574 10.489888 2.4785361 0.37400237 10.621915 3.4453492 -5.5694914 5.1854277 -1.9655387 -1.0004121 6.48375 -13.390628 -12.333308 -5.363072 -8.347396 -2.3644097 7.901788 -2.5209613 5.3864737 -1.5963738 3.6932812 15.268674 4.4540725 -6.203321 -2.6163194 2.8525903 -3.5641637 3.1435254 -0.70487934 -5.5862803 1.105841 -7.0951777 -9.897855 4.4054184 -4.4541845 -7.1866007 7.6474495 2.7863462 -9.69383 -0.6068464 4.437324 9.582687 7.797481 -0.28351182 -7.200939 3.4446716 6.6401253 -4.315345 2.7488983 -11.285584 -4.2422085 -3.2792614 -8.246556 7.425309 -11.117383 -3.576832 -1.7126404 -0.035794973 1.2171111 2.0929666 4.2119036 -1.6925076 0.88110495 13.977356 16.965334 -7.368376 3.3165553 8.453016 -1.7050946 -1.7094269 -12.988267 -8.703233 -5.394202 11.414469 4.6289 -5.4789133 -0.673387 -0.5276411 7.7532077 0.6252569 4.7197623 -0.0054284334 12.796835 -3.0682688 0.9559177 -10.721145 3.2395391 0.8902352 3.3602567 8.764049	Lumacaftor is an aromatic amide obtained by formal condensation of the carboxy group of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid with the aromatic amino group of 3-(6-amino-3-methylpyridin-2-yl)benzoic acid. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a member of benzoic acids, a member of pyridines, an aromatic amide, a member of cyclopropanes, a member of benzodioxoles and an organofluorine compound.
440388	4.207739 19.014057 -0.67899364 1.9288942 2.500515 -21.878176 6.4412236 9.142841 9.3939 6.380873 7.200104 -6.1736093 -6.418666 11.772931 2.2446222 -0.269238 6.52183 -1.9329982 -23.584614 17.503065 -12.386461 -14.574359 -16.296143 -2.7956512 -13.757806 1.720121 0.56084067 8.368923 -1.2068108 -2.2207832 -1.1261823 4.0692687 3.524719 7.4588265 16.991337 2.106895 3.1900017 10.049875 -2.0424411 -4.520505 -10.902339 6.4370565 -7.594227 -6.8263955 -12.319696 1.7933443 4.292318 -0.35019326 -2.3304086 6.801988 13.978246 -2.643725 8.856953 4.741504 16.271143 -2.9542837 -3.0323815 3.3856547 -11.879876 -9.379023 6.4135747 -8.963481 8.503442 17.258226 -4.122071 3.9679077 0.6415426 2.087669 5.7362123 -0.4806285 -0.099850364 7.0883346 -17.001875 8.409427 3.4885912 1.2067763 -16.854502 9.871038 0.58926165 3.990771 -2.859255 -7.3936996 -3.0476968 -0.6377262 -3.2523868 -1.1375631 13.971389 3.3450193 11.336175 -4.406922 -3.2884953 -2.6176362 3.3795912 -0.524839 -5.913901 -0.8823248 16.988901 -4.634352 7.778726 -2.0795133 13.315254 7.0163636 -14.462015 -4.865028 1.536664 -4.2722406 1.5144684 0.17368391 7.4519944 9.36833 -12.170606 -2.108079 -0.8617346 2.3115156 11.32756 -4.775129 -2.8011014 -0.7656362 8.637584 5.4368777 9.996359 3.4365518 -24.30011 1.7361636 4.3939385 -11.6076765 15.8360815 10.654765 -7.425184 11.204032 5.23439 6.3395896 -12.342202 14.573749 22.614235 0.8143493 15.2940645 -3.179562 15.8427105 12.22238 -0.7492433 0.9550978 -0.904079 6.108571 20.419924 -11.679154 -4.9176145 19.112349 -14.242423 5.284985 15.672403 3.3000796 -17.732973 -1.6352496 -2.646413 9.351885 20.59222 14.450721 18.095652 -6.884188 -10.387558 3.529316 -18.271769 1.1404248 3.5217679 -7.444995 26.276587 2.803167 -13.442293 -3.591982 11.513044 14.123027 10.739526 -4.1032248 -2.3573112 -2.3326461 16.744707 6.694745 5.967568 3.21289 -7.218006 0.61468244 -7.522349 -1.5903476 8.284605 -0.49898565 7.291167 -6.8460026 1.3805646 -4.9769773 6.81458 9.959809 8.937671 -2.9592924 -1.6572483 8.591486 6.517392 -1.2827064 -9.736425 -1.4574205 -7.53358 -5.8134236 13.107747 10.139425 9.743694 6.62217 -1.1669475 3.562896 7.4815736 15.877781 4.5329933 -0.13370627 -6.519908 0.3215886 -2.412762 3.9014647 -3.82166 6.851913 12.993275 -2.8057013 -10.513071 -7.1660976 0.051757123 9.826982 -2.505791 -12.977348 -7.1298113 3.3553793 0.75253475 -1.4942498 0.78974897 7.3866234 -2.8204405 4.3538947 -5.719444 -2.4178324 11.652568 -6.2456956 -8.066078 -5.0565376 -0.5502391 2.7537022 -0.17820773 -2.1160505 12.491305 -2.8983016 -7.058255 -6.479236 4.080857 -5.043157 3.1664815 0.45512456 -1.9907324 3.7813559 3.1002247 7.6947193 -3.6715274 -16.044647 -3.2003524 6.9463177 -6.955699 -3.9700155 1.1652521 -1.2367684 7.309581 -5.120486 7.303922 -2.4006696 1.8762939 -6.084763 0.22331487 7.491185 6.126088 -14.578865 14.893762 11.975644 -5.324874 -17.75251 1.4253339 3.9976852 10.169009 -9.062943 -7.7806964 -0.5041902 5.061687 -13.778586 3.22408 -6.333726 3.0773146 -4.175384 1.0729357 -12.679857 9.09723 -4.02609 0.5643102 -8.922309 -8.474584 3.7391737 9.227577 6.2619305	1D-myo-inositol 1,2,4,5,6-pentakisphosphate is a myo-inositol pentakisphosphate comprising 1D-myo-inositol having the five phosphate groups placed in the 1-' 2-' 4-, 5- and 6-positions. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,2,4,5,6-pentakisphosphate(10-).
5289403	1.2678854 12.447497 1.602579 -3.1247778 4.078385 -17.1438 -5.0223446 7.499887 7.4272814 5.201216 6.1988544 -12.145236 -4.112192 8.784309 3.3868055 -2.067117 2.502012 -2.4667852 -21.935112 8.591257 -9.094428 -8.417225 -12.884899 -4.8098054 -8.411087 1.185205 -2.448553 6.728651 -0.17473172 -9.119001 3.2264585 1.3050145 2.9493678 4.9143515 13.022361 0.33453777 -0.494784 8.860626 4.328756 -3.050948 -7.2556458 2.5919414 -3.6231232 -2.964491 -8.31382 -0.36301452 1.9174184 2.3901672 0.008757234 7.7782006 9.089669 -2.7268858 4.8018513 4.552642 8.583266 -2.8465445 -0.8439996 -1.7672926 -5.5539613 -6.2479534 -0.41279638 -5.5294476 5.9296927 6.1720467 -6.7892814 1.3249531 2.3757875 2.8462594 0.7649249 2.7794538 0.078383535 2.6008742 -9.8643055 2.1968362 -2.1662886 1.0485426 -10.060119 8.924555 2.1108012 5.731163 -4.412364 -5.0910583 0.6174274 5.66774 0.56214494 -0.3029437 8.966003 3.6804934 7.733862 -6.9893904 -2.7821007 -3.5802252 1.6605796 -0.14346306 -3.2467082 -0.48024285 6.310431 -0.85248923 -0.2748677 -1.4046803 4.4575424 1.8890423 -9.046922 -0.3045306 3.5559556 -2.021657 4.2638593 -0.11925301 2.0410755 7.9447384 -6.555752 -0.52893317 -3.4289742 -3.0622437 11.710844 -3.4225392 -0.11726844 2.231693 11.188898 6.5363073 9.3916855 -0.921278 -17.395348 -0.62854594 7.395272 -10.572027 18.399637 7.606271 -3.0307446 7.9083548 4.463373 3.3720856 -10.234595 11.823737 18.667255 2.408355 3.903508 -1.6088172 14.231217 10.162193 0.22999164 -2.0585237 3.9916244 7.361531 16.432673 -8.41895 -4.9981585 15.756209 -13.567158 2.1794484 11.046195 0.79399276 -15.800086 0.9065031 -3.1820836 4.310151 13.5920315 10.456032 12.236883 -6.1846724 -6.5770016 -1.1136823 -12.382503 -4.551821 3.2625449 -9.2087345 23.307266 5.6907263 -4.615757 -0.9110858 3.4690588 1.7259381 10.0667715 -5.28707 1.5566524 -1.868381 9.745948 2.4011028 1.8683538 -0.018315062 -2.146774 -1.0270777 -3.2078004 -4.447005 9.764865 -1.4142566 -0.4905727 -3.5325494 0.95468634 -3.7756674 12.631998 3.257184 0.7765657 -1.8765203 -3.9780538 3.4399216 -1.4679627 -3.8018932 -1.1922215 -1.9601799 -0.80928963 -5.17199 6.6410313 9.257942 4.44503 2.13451 1.4900633 -5.014629 6.988759 8.130082 2.889072 3.0997572 -1.2518184 6.4046235 -1.6214402 9.267287 0.8808685 5.9518676 4.8846245 -3.3264992 -1.7671807 -12.045608 -4.658304 4.2846804 -8.676876 -6.9584417 -4.0084023 -3.2082295 2.3528955 -2.6594727 0.08576009 7.3995256 -1.6681796 -1.226214 -1.4844333 2.1515012 9.24423 -0.8193444 -3.3439536 -3.839333 1.3547196 -5.5986423 -3.5953937 -1.2417386 6.1654844 -1.4010313 -0.4441235 -5.3143306 -1.8211389 -2.604389 5.7160473 5.462886 2.5875845 0.36353064 1.4453325 7.472492 -0.9282175 -14.695537 -3.631765 -1.1936618 -4.9337325 -4.753339 0.42327738 2.7481532 2.613732 -2.6505 2.7738223 3.3066428 1.8004382 -0.36272657 0.09309359 4.5538745 5.377992 -2.001033 14.896092 3.382996 2.3691003 -6.6759896 -0.23087627 2.5439258 1.6299983 -5.8287106 -1.594863 0.2791638 5.58332 -9.256357 -0.16894877 -5.431229 4.1360874 -4.4215198 6.1948876 -2.6198409 9.27725 -5.040659 1.6535643 -9.359145 -2.4400136 1.861272 1.1479096 3.5200882	L-seryl-AMP is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-serine. It is a purine ribonucleoside 5'-monophosphate and a L-serine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a L-seryl-AMP(1-).
73558	-1.2286117 3.9558816 -1.0568359 -1.9447955 0.10611047 -5.2119493 -4.244493 1.2364087 -3.853351 1.8258455 2.7382612 -3.2769294 0.15793127 0.43084168 0.6634713 -1.6378405 -0.09319408 -0.307396 -5.02001 2.347292 -2.7032878 -1.1964297 0.06427101 -3.0521662 -0.15034243 -0.15209654 -0.21228456 2.7173135 -0.941167 -3.4659934 -0.86271584 -1.9431709 0.5276964 1.5515125 0.27044505 2.0029154 0.68601775 0.99663526 -0.44231635 1.8672009 -2.7775838 1.8795428 0.8946308 -1.2346783 -3.1581635 -1.3335694 2.3121269 -0.47339818 -1.553571 1.7730542 3.489345 0.93281144 0.5039196 0.33812127 -1.2506528 -0.50596076 -0.18199587 -1.8708715 -2.2644818 -0.40538827 -0.49799517 -0.4374599 1.3529384 1.1721983 -1.2842292 2.3885605 0.21438743 0.026093584 -1.3744857 1.6594112 0.06828353 3.7288034 -2.6223254 0.3121301 -1.635889 -0.33811396 -1.5749264 1.9209266 1.3900585 4.5998726 0.06951951 -2.030191 -0.1776835 0.9177028 -0.54837465 -2.2466288 1.6197617 -0.7313194 3.4134262 0.71170706 -0.9895841 -3.709684 -1.1481466 2.0219998 -0.0011739656 1.092534 -0.9061166 -0.32519862 -4.3462076 -0.50558066 0.018903565 -0.77929 -2.3367057 -2.3596835 2.027104 -0.5435266 -0.2885447 -1.1884816 0.16516602 0.29925445 -0.62880576 -3.698541 -3.2234194 -0.34905508 3.6782079 -2.0693798 2.664194 1.7225144 0.05594763 2.148185 -0.1964712 -0.52685803 -3.0963755 -0.41919133 2.9968703 -2.9781127 2.3677366 4.0996594 0.50510585 -0.5261591 3.8179977 0.6275292 -3.6717489 1.7649426 2.513149 0.4062932 -2.5922768 -2.742311 1.231138 0.6613179 -1.0789127 -0.4763916 0.3022576 2.1157067 6.235766 -3.5141757 -0.19119994 0.96757925 -2.8234422 1.0616646 4.415169 -2.8415024 -5.5838256 1.0621647 -0.03511715 0.3205314 2.2711272 -0.123803794 0.9816282 -4.2103705 -1.2470313 -0.7685608 -0.9181187 -2.1708786 1.8446798 -1.2724808 6.496779 1.5511495 -1.371125 -1.9010339 -1.70289 0.13410427 3.3845768 0.09737478 1.7933608 -2.4156735 3.2653747 1.0123177 -4.1848297 -2.9540145 3.6452215 -0.7441359 -3.5950484 -0.19181605 2.2158456 1.0200623 -3.6701934 1.1150312 0.16758195 0.63745564 4.304927 -0.04714841 -0.02583035 -2.1149852 -3.1055343 -0.21550061 3.1216831 1.2360395 -0.21371713 -0.34419268 -0.66736 -4.3377714 1.1099367 1.8730066 1.0477456 -0.43161052 1.1849072 -0.10104192 3.3728883 1.9680401 1.2218173 2.665499 0.24747935 0.8713452 2.0866697 1.2046357 -2.6005673 1.5212765 0.55289 -1.6488981 1.5564274 -3.2313564 -2.445436 -1.0370224 -5.15358 0.8021884 1.6627381 -0.6811597 -1.8297993 0.5275408 1.1924375 4.4246626 -0.38510093 -0.267062 -0.26374194 0.17946212 -0.5521657 -0.27516 0.09281335 -1.0991232 0.41736156 -1.074243 -1.3924834 0.07557816 0.056149907 -2.0654333 0.055486176 0.021367485 -2.7005472 1.6764712 2.0332386 3.234518 0.72368526 0.742916 -1.9171765 1.3610654 2.2997 -2.134629 0.7946057 -1.9160448 -0.7018851 -1.6675756 -2.3053646 0.657768 -1.5479249 -0.43416244 -0.60344905 1.6495214 1.5909228 1.0699756 0.5270203 -1.1253979 0.12629905 3.1757746 4.890491 -1.452492 1.0811707 1.7779648 -0.600447 -0.31324905 -3.1308353 -3.665055 -1.8962848 2.912144 2.4567044 -1.1465666 2.209792 0.20673919 2.0145695 -1.1708094 2.0933695 -0.14388508 2.9570572 -2.3613136 0.32319427 -3.3263812 0.52142155 0.52966386 0.8153023 2.5824747	Mandelamide is a monocarboxylic acid amide that is phenylacetamide in which one of the benzylic hydrogens has been replaced by a hydroxy group. It is a monocarboxylic acid amide, a member of benzyl alcohols and a secondary alcohol. It derives from a phenylacetic acid.
5283171	4.5071363 7.725695 1.0878917 -6.112214 -1.558799 -7.556216 -4.9144583 2.4739475 -9.089642 7.002818 11.5108 -7.841367 4.5802565 3.163461 2.2045958 -4.532775 5.015848 5.188897 -12.465456 3.9842725 -2.7469037 -3.2329767 -0.7126219 -10.031843 -5.2964916 5.723736 3.8001034 12.844077 -6.1258535 -6.489672 -1.6604779 -4.7345386 -3.2636023 5.7429852 12.468862 8.060197 -0.73709893 8.4858 -0.06719866 5.9967723 1.1016324 -7.800189 -0.95554554 -1.1861337 -8.810473 2.8858838 -0.84429914 1.408724 -2.728132 3.1978552 7.193648 5.5785933 5.774683 6.080183 2.0087695 -4.7740226 -1.7315791 0.9285457 1.7201731 -4.916408 0.562736 -9.473206 -0.7354711 11.432313 2.6910985 0.17616248 2.0096173 0.1605391 5.4242973 -9.465879 5.673925 -1.006928 -5.8189845 2.4157045 -1.363848 2.1836278 -5.3732085 8.383052 3.1170635 3.89925 -4.552185 -0.51743394 1.826509 10.932116 2.1254423 -1.8389565 -2.5400243 0.1583001 10.09111 -6.605894 2.890821 3.4245408 7.629385 -2.0163324 -1.7004834 0.07498154 -0.8678156 -0.11853419 1.2147001 3.3063595 4.1253843 1.3848053 -6.0498576 -2.3469632 -6.7904673 6.586246 -2.27343 1.0732052 4.3634105 8.069259 -6.1046786 0.6814493 -11.226712 -4.896296 -1.414534 1.5837265 -6.7638164 6.939608 5.925467 9.762157 13.4782295 0.8894563 2.2455575 1.0019344 8.057021 -18.040451 9.060627 12.157856 -5.147147 8.663944 9.61619 -6.496685 -4.3456707 2.5169766 7.8384004 -5.4654207 2.3618987 1.322228 12.739659 3.6141162 -3.941423 0.7497255 4.1422863 5.4637637 9.33056 -14.784788 -4.8854194 8.640636 -6.7425656 -0.73527795 -0.85011953 -1.98195 -9.578572 2.8512547 -1.4078641 1.4084249 0.32253763 9.49669 14.362138 -2.0409217 -11.219642 6.48422 -0.9325022 -5.542141 8.202231 0.44299036 4.19155 10.213362 -3.8255591 5.320237 0.4040743 9.094107 -1.5097616 3.6800518 -1.9820073 2.7992578 13.897418 4.0651712 -7.5986896 -6.3236294 2.2360213 1.810775 -7.0850987 -0.40014568 7.3601484 4.0234466 -5.5068336 -1.9062021 4.526362 7.113097 3.823272 11.638717 1.6229807 -3.3813303 2.5912664 6.4443274 7.3816605 4.0616984 6.86902 1.7209134 -0.7819858 2.0723186 2.3782082 0.43924016 3.998104 -5.0046215 1.095119 -5.1106577 3.693724 -2.2620034 -2.964855 2.8858123 6.128394 -9.706157 4.3260994 -3.8473792 -0.3103333 -6.803405 6.8064704 -4.06995 -3.4568264 9.343804 -5.3825645 4.6280894 -15.548535 4.0869503 -8.225556 0.48988214 -4.5574613 6.132534 5.2662444 2.1485152 -0.88368183 -5.3537884 3.0729916 -1.0388391 9.133571 -3.6304932 -8.324362 -7.4023776 -2.9507997 -1.5299915 1.2914722 -3.1097767 0.16401356 4.7659993 -2.177143 -0.9721445 -4.5965066 9.614708 8.689977 2.029991 -1.4910176 2.086726 3.6747115 -5.191545 9.758863 -1.9178407 -8.857034 -4.8308578 4.7497325 -6.2639713 -3.2088523 -3.5483425 3.1059585 2.931182 8.422623 -3.8586082 8.244047 -3.1381886 -5.5325274 -2.0706127 1.0462663 2.8911088 -0.68463176 12.070372 -1.0553771 2.0950787 6.3911304 -5.164835 -7.8821473 5.9851685 -3.7356064 1.4610567 7.9139295 6.522126 0.91657984 -3.450498 8.006753 6.403327 5.9736795 1.8757683 5.3265567 -1.4377382 2.4625127 -2.380243 1.9346085 1.5841895 3.5862885 2.696961	5-HPETE is a HPETE that consists of (6E,8Z,11Z,14Z)-icosatetraenoic acid in which the hydroperoxy group is located at position 5. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5-HPETE(1-).
119058186	1.9651524 2.8559263 1.7955083 -7.686084 4.3275847 -6.004905 -3.0287318 8.546908 -6.145925 5.2623496 7.7289405 -9.634638 0.7077991 -4.4168944 -0.47864243 -7.814373 -3.450627 4.6779137 -10.167997 0.05363196 -9.068741 -5.320001 -1.2904084 -15.616356 -1.3900888 9.02265 2.704525 7.8011107 -9.031445 -6.245588 -1.1379418 -6.358033 -1.3492315 8.225927 5.200936 7.057453 -5.724901 16.853546 -3.437433 8.195709 -3.693902 -10.751513 1.1397022 -0.010105088 -12.238006 0.2677274 -1.1285614 2.1000004 -2.8412702 8.077369 7.3726745 5.0514956 7.4825144 7.482139 3.5417106 -6.655572 1.3099532 -1.1824858 0.2816962 -4.3894672 -0.5523011 -9.23787 1.3507284 10.236229 5.227726 0.23890851 -0.3654121 -1.0887197 3.17303 -1.65418 0.5193209 -3.424149 -4.1629906 6.002456 -2.719556 -1.7974447 -1.6262711 6.2959175 3.0872095 3.057183 -6.3481627 -4.35194 -1.7297852 7.885888 2.4491727 -0.6353611 0.66882205 4.3054633 12.962576 -4.8517337 2.929862 7.992128 3.54619 0.84936225 0.60302186 -0.8496886 4.384144 -1.9498571 4.0769053 9.979803 2.6769984 6.5664697 -6.491136 1.4177977 -8.711873 5.532873 1.0936203 -0.013023183 4.6754932 10.2415695 -9.695462 6.6259937 -7.3789473 -2.5154734 2.463598 -0.4581845 -0.48485547 3.6949563 3.2952783 13.69728 13.482547 3.517939 -9.195471 -2.7541378 4.398563 -14.318773 8.426562 8.555472 3.1854823 7.7571383 13.370187 -8.7127285 -3.0070174 5.5579195 5.829735 -3.7396882 7.148622 1.6164641 14.544294 0.06561418 -7.9849186 1.1665974 1.5416218 5.7297926 13.1062355 -14.355938 -6.829758 12.620238 -7.747767 1.1579323 5.044803 -2.3000295 -3.495459 1.6205556 -6.148628 3.0650558 7.1857615 9.577765 14.99089 -0.2814129 -9.970213 1.8601624 -8.383798 -6.4752307 9.222814 -0.35999444 5.5236626 9.163845 -7.0354114 6.772106 5.1211724 8.840073 -0.8800551 0.64138883 -2.4545138 -0.3757448 15.478548 7.6821694 -13.992068 -15.020086 2.6870508 4.2155933 -5.5997987 2.398119 8.134875 6.781886 -1.8740846 1.26943 5.3996882 9.799434 4.473591 14.939332 -2.6829817 0.77717185 -2.867493 0.17858362 2.3093681 8.155153 4.838356 0.61833656 -8.725102 -5.1503773 5.898024 6.763253 0.97446376 -7.4422235 1.045615 1.4816936 0.72921705 3.263983 -6.0175314 -0.7252325 5.053982 -9.107171 2.2912848 -1.710279 -8.605701 -3.336356 6.1599627 -3.5969546 -4.069521 6.7344513 -7.3747067 5.065942 -17.543514 0.20564339 -4.0007215 2.100793 -6.0160766 7.8123016 -2.208172 3.4669726 -7.2928476 -4.050689 1.1879891 1.0574934 11.919639 0.7829265 -3.9696314 1.5768096 0.38413474 -3.7666078 2.687701 -2.5229895 2.7018228 4.0271387 6.634891 -4.0870123 -5.2063785 7.4106007 7.2487392 0.07308079 0.21779586 1.8617983 -2.0613534 -3.904893 6.5320926 -8.144773 -6.748914 -6.5246077 2.9579148 -7.6163197 -0.0987639 -3.3595004 5.7063355 -1.8392894 1.1686538 -4.684902 9.028674 -1.9297274 -5.2741823 -4.479927 3.0749357 5.9451456 2.893146 9.143181 -4.2425747 -4.8704143 8.285206 -5.5658016 -7.0635123 -1.8692787 -4.0850124 -1.9511311 12.891176 2.1195266 3.426099 0.3963162 9.11447 5.754709 13.150165 1.2282416 6.933561 0.7967696 3.284496 -8.668544 5.9390893 0.46136516 7.1130996 6.315073	N-icosanoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-icosanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-icosanoyltaurine.
25242622	1.002014 1.5569317 0.15399492 -6.984938 -1.1617491 -4.2313285 -1.1632262 5.802257 -5.4507127 4.2903376 4.811774 -5.550481 4.1424575 -2.4947863 0.29245147 -4.473883 1.9341377 3.4585443 -9.307961 0.72693175 -4.2210875 -3.3776805 -0.8886385 -11.461121 -3.3787754 4.5937343 2.5920434 9.877161 -4.6583295 -5.5037365 -1.1387842 -3.2137628 0.9812039 5.5866385 7.2460084 5.396577 -1.9315803 9.328884 0.16060503 5.733193 -1.3477074 -6.532511 -1.3528935 -2.682594 -7.9203925 1.0890403 -0.40763927 1.0299493 -2.5335276 4.299936 6.5876036 2.5247319 4.896332 6.8806095 3.0152495 -4.1082945 -0.26010287 0.113897845 0.9739614 -3.8302886 0.043689698 -5.3168187 0.90039814 7.6954856 1.4083949 2.3413708 1.4880106 -1.4319499 4.44002 -1.7372875 2.8218288 1.3597561 -5.4688697 3.7842085 -3.3973157 -0.25338286 -3.1384902 3.6311626 3.9202785 1.9354117 -6.250285 -2.7660942 -1.2053373 6.637839 2.6022387 -2.5020177 -1.0424445 1.3973681 8.334343 -3.8094544 1.4859939 2.8198407 5.2415833 0.60460544 -0.32081947 -1.0927104 1.358793 -2.8102725 1.7936726 4.189416 4.5177407 2.2587483 -5.72012 -3.0685608 -4.7891884 3.6340227 -0.4663337 -0.15327537 2.8101733 6.5468674 -4.540884 2.7586107 -7.7539597 -1.9737657 0.13655883 -1.0922664 -2.0723934 4.354288 4.391981 9.119943 7.882982 0.06447001 -1.2844391 -0.6590378 3.3911088 -12.02214 6.2460356 8.660674 -2.1335723 6.1260576 8.102487 -6.824597 -5.4753156 3.6629686 6.3917446 -2.0941303 2.28604 -0.042371973 12.543251 1.8346534 -4.0841436 0.68746823 1.4548527 5.2712283 7.877456 -13.48797 -4.9374757 8.194448 -7.5573287 -0.34562743 0.4963202 -2.0112438 -6.5050144 2.8490582 -0.9948457 1.2742118 4.6994386 7.078529 9.716223 -1.616914 -9.365092 2.3187993 -2.788864 -5.1149797 4.395928 -1.7941886 4.803106 8.207191 -4.2011957 3.648417 1.1411299 6.2586107 1.0224246 0.5188482 -0.19811785 -1.57065 9.749519 3.6939228 -8.624839 -7.253833 3.54492 -0.3328331 -4.289573 1.0969871 6.2798433 3.8317242 -4.3755393 0.19894236 2.486351 5.751508 3.9529483 8.755171 0.34885883 -2.0426571 -0.94184977 2.7809844 5.2356653 3.5047834 4.78716 1.3736346 -4.755308 -0.7686379 4.146303 3.0202787 -0.31011033 -6.1222606 1.4020587 -0.95013386 1.7147666 0.5539561 -4.397126 3.164827 4.0428796 -7.1622014 5.29702 -2.5563726 -4.971509 -2.721186 6.6031933 -0.9174759 -0.378789 6.7098 -5.6851816 4.6735177 -11.933719 4.205771 -3.0814784 0.6951328 -3.6142192 4.5123687 0.82386917 1.7848243 -4.0149717 -2.8376966 0.66789037 -0.032706626 6.3475466 -1.0619948 -3.6832943 -1.0392425 0.24932277 -2.6499374 -0.008762434 -0.94949615 0.8263991 1.9446049 1.1235503 -1.1535712 -4.8842735 6.5868087 6.399875 0.07847385 0.6600933 2.4727929 -0.31759447 -2.1119015 7.134065 -6.695577 -2.6450925 -4.4849524 0.71952885 -6.0932584 -1.6834065 -3.0121326 0.23802087 1.4091842 3.5433965 -1.644098 5.7441683 -3.5619764 -4.4984446 -2.6213837 2.8944843 5.692509 1.2973882 5.6821146 -3.0489335 -0.37740898 2.5749 -3.9256847 -7.707078 1.6873506 -3.7433214 -2.2811005 5.1906905 2.0173364 0.06862334 -1.5744605 5.7562685 4.1261387 7.0338273 0.20133375 4.5725117 -0.60965323 2.1196456 -4.73609 4.897746 1.48541 5.0014 3.6255429	Motualevic acid A is an enamide obtained by the formal condensation of the amino group of glycine with the carboxy group of 14,14-dibromotetradeca-2,13-dienoic acid (the 2E stereoisomer). It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antibacterial properties. It has a role as a metabolite and an antibacterial agent. It is a monocarboxylic acid, an enamide, an organobromine compound, a N-acylglycine and a fatty amide.
9304	-0.45337284 1.7042165 -1.2608368 -5.2324386 -0.6837032 -4.9132156 -1.4158754 4.0703564 -0.3865542 -0.24168237 2.2197795 -4.907394 -0.949211 4.6745176 0.9081148 -2.3633683 2.9424207 0.6290709 -6.8273587 5.817972 -3.5661097 -4.334846 -4.8706 -3.9742134 1.3612318 0.18446049 0.15384395 2.9117312 -0.83090794 -3.0292072 0.98646456 -0.42777884 1.932085 0.55513644 -0.21796393 2.9322898 2.1431134 3.053493 -0.3697499 1.6265736 -2.34634 -1.3683769 -0.24240312 -1.3756474 -0.034254193 2.147299 3.966302 -2.609698 -1.0695437 1.5637811 4.4575253 1.9451325 1.7534204 5.526828 -0.74108934 0.4068814 0.5435657 -1.85826 -1.7569319 -1.5562534 1.0302186 -3.0047023 0.9254974 0.98087686 -2.645075 2.707477 1.0730512 -0.44712847 -0.74875873 3.6735213 2.45466 -1.9245838 -3.3717234 -1.5190771 -3.5776806 -2.6705973 -1.2020501 1.4371703 5.700058 3.7590044 -2.4420288 -2.0943496 -0.16189456 0.95151746 1.5864127 -1.8585086 2.2103565 2.7752948 4.458557 -1.0559642 -2.4335756 -0.26495767 -0.36986345 1.3170544 -0.8478563 2.9217525 0.83411 -0.03170444 -2.6883605 1.8723433 1.7861288 -2.426676 -5.074673 -2.194451 -0.4200883 -1.1164902 0.29657942 0.3406675 -0.12686777 1.9680119 -0.69601107 -0.66534203 -2.0695167 1.6324838 1.9940653 -2.2589984 2.4966543 2.3651266 1.3619976 3.688765 2.714469 -1.4610035 -3.9414728 -0.09751789 1.8748602 -2.0617583 3.240673 2.8022146 -1.2048982 0.10230939 5.152855 0.7110647 -6.810647 4.191444 7.2226505 3.08856 1.0247308 -2.1273634 6.4688144 3.4029036 -0.95630753 -0.15260434 -0.9499333 1.9604392 7.4360743 -7.236257 -1.0211695 4.5896482 -2.1268992 0.3272599 3.5263457 -1.555275 -6.5362697 0.7042445 -1.9517181 0.4712868 5.634406 1.8760656 0.38395032 -1.259198 -2.7102242 -0.09541872 -5.043516 -2.2679477 2.8576522 -5.9426613 8.26301 2.309004 -0.9848391 0.13044453 1.0909566 -0.44302252 6.6555357 -2.2086976 0.8173426 -0.7580691 5.1639166 1.1846436 -3.5407088 0.76567346 3.8099957 -1.1053767 -2.0658324 0.027212821 2.8612742 -0.6307944 -2.8170314 4.9383593 -0.059618272 0.6046679 4.4325676 -0.3202265 -0.085126445 -0.6986536 -4.0949693 -0.84257084 -0.30947042 -0.7663467 0.28173205 -0.58698165 -1.7846341 -6.230149 0.6893147 1.176511 -2.0204303 -0.5127438 1.2480803 -0.5302057 1.6575433 1.803626 0.9134441 3.829186 1.8351417 4.9141784 3.0302377 -1.1224867 -3.8169641 1.8563547 -0.19597551 -1.0166728 1.5328852 -0.34431422 -4.937092 2.811195 -4.79812 -1.2765832 3.1566756 -0.21558225 0.68060344 -2.4380276 1.5302749 3.877472 -0.87531054 -0.82936174 -0.48811042 -0.72344923 -0.3971597 1.6222172 -2.0653248 0.947891 1.7578425 -3.4924712 -5.1309376 -0.6429874 4.192346 -1.4798231 2.3309813 0.72141623 -4.7222395 0.683885 2.4136913 4.867674 3.0395126 -0.045097597 -4.995496 -1.7475724 2.7663188 -5.4758515 4.025146 -2.53084 -0.93242276 -3.5403225 1.4708415 0.35819954 -1.7871758 0.25735632 2.3145533 0.38040522 1.523469 0.167793 3.338245 0.23929879 1.5763688 4.376748 6.047174 -1.2074498 -0.14735624 -0.7364916 -2.661721 -0.48117876 -4.008441 -1.3737305 -3.909895 1.243291 3.2265372 -2.6675782 2.1383462 1.1516272 2.3810267 0.2797463 3.8084335 -3.2578611 5.2301426 -4.0300493 0.28907448 -4.36886 0.46689472 1.350547 4.727487 2.3920434	Diodone is a 4-pyridone in which the pyridone is iodo-substituted at C-3 and -5 and has a carboxymethyl substituent on nitrogen; used as a radiocontrast agent urography. It has a role as a radioopaque medium. It is a member of 4-pyridones, a monocarboxylic acid and an organoiodine compound.
5487427	6.538794 8.775316 -2.7193804 -2.7174702 -1.8614684 -5.567999 -7.1419754 0.9538142 -1.9133906 7.0164313 1.297539 0.0746309 1.1086445 8.490225 1.3011305 0.10850984 6.7984753 0.43468264 -6.8234344 6.8391905 -2.7577977 -3.3995347 -5.1140733 -5.9888263 -6.4818726 -0.2832699 -1.0765319 10.189217 -2.1555676 -3.3202639 -0.6742317 1.5091634 1.0257856 5.259167 6.016296 -0.2000854 1.6735737 3.9458532 -3.1237879 -1.7595859 -5.621616 4.0711064 6.7979903 1.8807034 -2.7329128 -4.848212 8.806914 -6.6940465 -1.1594777 0.26371205 6.304569 -3.065957 7.208425 -1.2070075 2.4235358 1.9277605 -1.9551187 -0.11955 -3.9808846 -0.731658 2.639452 -5.263569 -0.89501953 12.449324 -2.3758657 3.1566286 -2.3108466 0.2106868 -0.09393073 -0.35025573 -2.0991597 7.515416 -5.3560824 0.77505744 -0.2451325 -3.154987 -9.917512 6.775853 5.558365 4.3901973 -0.9160947 -1.0204175 2.875072 2.932813 -2.7089171 -2.724909 5.282165 -0.5530044 12.931017 -1.9091362 -4.2603903 -5.563113 -3.1057673 5.5931306 -4.703567 1.2566338 2.1509538 -0.5924525 -1.4438939 -1.5715208 2.7071123 -7.5661287 -6.540325 -1.8028944 2.603691 3.1529155 -4.7554674 -6.148863 -0.11998521 5.8049974 -3.1281936 -1.9372106 -2.0981655 -3.45467 4.017366 -3.9395676 -0.047113672 2.633005 1.8160869 3.8448203 3.150457 -2.639449 -3.8337154 -2.3303168 8.872055 -12.797027 11.814945 2.6656802 -0.6033634 7.303352 3.3625906 -0.43056062 -10.150179 6.874504 8.990164 1.3366746 1.5364691 -1.121669 -0.05637344 4.640811 -6.0208225 2.7944415 1.0029036 1.547549 8.245294 -6.484593 -3.519682 7.3231206 -9.380665 3.6481688 5.8846936 -5.6598973 -6.3430166 1.2962888 0.5562155 -1.2992401 3.2525709 3.8433766 4.4874525 -7.0816665 -5.4990025 -0.21784468 -10.281374 -2.7218037 -5.597017 -1.916606 14.893585 7.4865346 -4.4984455 -3.64236 1.278238 0.09651187 7.1688943 4.603634 0.8953788 -3.200679 5.309491 6.908636 -5.0939126 3.1518075 2.9252758 3.8405266 -5.6020956 -3.785925 2.5092556 -0.46819857 -4.3165016 0.055415064 -1.3031354 -1.1785306 11.001763 1.3040702 2.7780397 -1.7526894 -1.1872249 -1.77132 4.156989 -0.2796914 -0.56458557 3.291873 3.3613164 -8.257311 6.4017916 6.7279754 4.475855 1.4272627 1.1827459 -1.6637913 5.3517847 6.2903833 2.454349 1.2123389 -1.6547697 0.8895115 0.51299655 6.975369 -1.1467558 -0.40540716 1.1182846 -2.8218067 3.841189 -8.360283 -3.5903404 -2.1368651 -7.7346015 -6.078012 1.0914477 -0.79550755 2.632316 -0.2976178 7.45483 6.2348523 5.719964 0.06654431 -0.1768922 4.61838 -0.03909549 1.0783889 -1.843292 -2.2547603 -0.62261736 -6.9887605 -3.360555 0.43124974 -1.6678898 -0.21381575 3.68016 0.2726239 -4.499157 -1.8369012 2.2787814 8.788076 1.4127 -3.5317092 -1.4504905 3.8859315 4.6921196 -5.5414777 -0.5234145 -2.204019 -4.46123 1.744627 -4.1913614 -0.3103749 -3.8141134 -4.600049 -2.265282 0.07019073 4.31821 5.6510687 -0.86752677 -1.2348585 5.050509 6.9511104 11.366213 -5.9030027 0.5854424 -0.44907948 -5.124606 -2.277577 -8.367959 -6.501826 -6.41743 3.757489 0.1457197 -5.48479 1.3068752 -4.8956413 2.5512242 -0.23055206 3.673168 -0.6061214 10.071431 -1.0619652 1.2754667 -12.126718 0.24502864 3.1936154 1.6247685 2.5071797	Tiotropium is a quaternary ammonium ion obtained by methylation of the tertiary amino group of (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist and a bronchodilator agent.
25245165	7.7660365 27.014534 -0.8124633 3.392959 4.7747917 -29.171001 10.304507 14.8306265 13.366952 8.518081 11.238071 -7.522274 -7.5276628 15.251294 3.0030975 -1.2210125 8.745246 -0.88624644 -30.61033 23.77205 -17.590778 -18.75769 -22.462435 -3.3645031 -18.865286 2.04208 -0.38464808 12.656582 -3.3375409 -2.9893064 -2.3778083 6.1628704 4.561715 9.905542 22.492102 3.13734 5.9414105 13.6818905 -3.7194557 -7.4014773 -14.102365 9.926194 -10.865362 -11.400046 -18.236713 2.7385101 7.012294 -1.7020059 -2.246678 5.139014 20.741892 -4.604475 11.617059 7.774825 22.232704 -5.2780023 -4.2969093 2.5698428 -17.593632 -13.983448 8.279851 -11.311385 12.632349 24.255966 -4.8092823 5.0981593 1.0950294 1.3971756 10.337401 0.666208 0.9583093 10.169137 -25.502842 12.547854 5.1339817 2.444619 -23.511223 12.960808 1.3948348 4.9565916 -3.2323344 -9.547853 -3.768717 -1.5687909 -5.703384 -1.4636686 19.381315 4.854812 15.818074 -6.7540607 -4.595049 -3.4777188 6.078405 -1.0581803 -9.858205 -0.5372368 23.97566 -7.844252 13.293374 -2.1419423 19.282713 11.2075 -18.800026 -6.691312 -0.42058337 -6.109493 2.2866478 -0.7617978 10.945487 15.501762 -17.667131 -4.20743 -2.7589905 3.5884633 15.750546 -4.1462092 -4.2721634 -2.7819858 11.640824 6.2566695 14.074515 4.959429 -34.718826 3.7462182 6.2604547 -16.421375 22.599644 15.103381 -7.878033 16.758007 7.7443843 8.56291 -17.703535 19.227472 30.405266 0.05163206 22.52903 -2.1919515 21.957966 16.279587 0.023674615 0.50711405 -2.8020067 9.599045 27.070375 -17.257841 -4.9536395 27.544174 -20.063448 7.293645 21.189245 4.9692717 -25.869453 -2.48481 -3.716482 13.140914 26.836176 21.772959 23.474188 -9.059817 -12.2015915 4.725979 -27.476782 1.6658757 4.854407 -10.859547 34.16507 3.4207196 -18.322973 -5.470971 15.909895 19.71079 14.508445 -6.141781 -4.653782 -4.8242893 25.166557 8.609479 10.067334 4.6059275 -9.867476 0.7006956 -9.340978 -2.3040798 11.46958 0.5930536 10.046093 -8.808439 1.9319584 -7.427586 8.886494 14.996394 12.758829 -5.1578918 -3.244274 11.363734 9.840273 -3.3882954 -14.616743 -1.9307473 -12.959157 -8.572943 18.504335 14.594823 14.040211 9.639379 -2.2632341 4.4930625 11.163485 21.948408 5.937797 -0.41276494 -8.17487 1.2842658 -3.9149575 4.6706085 -4.7136497 9.828836 19.541183 -2.2876627 -15.174792 -9.635791 -0.47227052 12.772038 -3.7987502 -17.211025 -9.492138 4.6193566 0.55691415 -2.1679604 0.84702796 11.29125 -3.983664 4.5917873 -7.8251886 -4.158572 15.978829 -9.803658 -10.746298 -7.3435607 0.93177503 4.3335223 0.67567235 -4.1767526 17.206589 -4.93996 -9.669407 -8.587761 6.0946736 -6.571448 4.575897 0.78485364 -0.23534742 4.324447 3.6480253 10.328531 -5.3848395 -21.282387 -4.213904 8.901245 -8.264256 -5.1830554 0.6070031 -3.1809745 11.021571 -7.557634 8.806296 -3.5662367 1.7901947 -8.732012 0.14970526 10.723992 9.772175 -21.959438 20.459171 15.3399315 -7.650305 -25.23301 0.758541 5.738199 14.528982 -12.82076 -12.644302 -0.8525513 6.320774 -19.169184 5.3163805 -8.755987 3.250685 -6.707768 1.9261059 -17.217052 10.28728 -6.637599 1.052936 -10.969715 -12.80743 6.7773747 11.911669 9.255761	5,6-bis(diphospho)-1D-myo-inositol tetrakisphosphate is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 5 and 6. It has a role as a Saccharomyces cerevisiae metabolite.
91972266	2.0210285 3.0627437 1.2906462 -3.275277 -3.0467606 -5.9388475 -4.027075 1.322836 -4.221734 3.395581 4.4846706 -8.833946 0.25870138 0.53678393 -2.6820743 -1.0323974 -0.52814615 -1.1937761 -6.546147 2.3199937 -7.5177255 -5.6731267 -3.4953573 -6.2264223 -3.4589028 3.9864357 1.7401514 7.0079308 -2.4653566 -5.565981 0.8242897 -6.554045 -3.41489 4.309492 5.769779 1.4031276 -3.8129177 4.898662 -2.467912 5.9140606 -4.4902773 -3.1510658 0.4199881 -0.9425187 -4.0239778 -1.082124 -0.0070132613 1.4312658 -0.8333541 5.7427998 5.1265454 -0.24692029 2.3397067 3.4926562 3.142909 -0.004118927 2.3612344 1.2258804 -3.023469 -1.6457853 -1.5880815 -5.774032 1.3125321 8.300395 0.16081327 -0.6558422 4.8000956 1.860734 1.296166 -1.0758233 -0.8092914 3.740428 -5.072329 -1.5240673 -0.7156728 -2.4299338 -3.6898005 2.9359508 0.695083 3.1298664 -3.526496 -1.4614336 -1.3576504 4.991125 2.7923675 -4.3620567 1.8094463 1.3666407 7.157436 -1.7968704 1.6595247 1.474884 -0.21041676 0.22720434 -2.0864515 5.4794416 -0.8051761 1.7708418 -1.8261182 -1.1794404 2.433032 -0.558895 -4.9827724 -2.0836916 0.17812389 -0.53318584 -2.9010618 -0.24385418 -2.5089948 5.666315 -2.1238253 -5.1351075 -5.1488733 -0.25275236 3.8988557 -0.5882992 1.0896214 3.4048781 4.6335287 4.1102467 4.0288706 1.4249225 -5.3154287 -0.23155694 2.5590115 -6.4415736 7.8527274 7.4220176 -0.17181149 1.4845692 8.0298605 -0.38137978 -6.4766226 5.065066 5.2851977 -0.17605536 2.9420345 2.1720831 9.016302 0.6153767 -2.9569304 -1.4528917 -1.3430566 4.1365952 5.563319 -5.913101 -0.12066852 3.650776 -1.13912 1.0289612 -2.0717883 0.70541286 -8.527384 -0.43725932 1.7285247 -2.0170357 5.9372077 3.437415 6.2943006 -1.7417803 -7.844866 1.7996721 -2.9701076 -6.6106477 0.20748201 -3.0428803 6.595853 4.2314816 -5.3856287 1.756592 -1.2658432 7.1940036 0.010942814 1.5509655 -3.1087837 -1.6435695 5.876347 8.606112 -4.4598556 -8.028855 2.041674 1.3685427 -4.8385262 2.1694205 4.88563 -1.5882428 -1.7992141 1.0693521 3.7267556 5.232604 2.6745863 6.8197412 0.7466492 -1.8495272 -0.10702571 1.0314976 3.2251246 3.136962 0.50380963 0.077698156 -1.5601709 -0.104488716 3.3745384 4.72915 1.1260617 -1.2052599 1.9320118 0.80983305 1.1570905 2.9369013 1.9533217 -3.1819732 1.0499687 -1.3785573 1.4526982 2.4675877 -3.0317705 -3.5333061 1.3824238 -1.4137032 -0.21078065 -0.1356474 -3.651209 3.7502434 -8.750783 -0.7138088 -3.4622228 1.3288604 -5.525565 2.9952161 2.1676617 0.9888644 -2.5739884 -1.4710029 4.3655534 -0.07099103 5.2183924 -1.2179503 -2.3155184 -1.1004837 -1.6848935 0.66672504 1.2462223 -0.2681477 3.1682835 -1.4363635 -0.9756958 -0.044202413 -3.16263 -0.66241515 5.8871903 2.167635 -2.6644664 2.740405 -0.33203846 -0.5421138 2.8261673 -2.63541 -1.9309661 0.70478714 2.2828696 -3.1206234 -1.1892527 -1.6634303 0.54456156 2.4611309 0.988502 -1.2989892 6.140346 -2.4245956 0.38751376 -3.7009578 -0.75768256 0.2669049 5.900038 1.1607344 0.5422155 -2.5906239 0.0023450553 -2.2831116 -4.0768733 -0.21824181 -0.88783 2.1127157 6.434427 -1.1257168 -1.2403792 -1.3812686 5.0882707 0.8904084 6.199816 -0.2369667 6.7449994 -5.8830476 -2.1220577 -7.3380322 -0.79893476 -1.1567757 1.4225976 4.2191772	Ketomycolate type-1 (X) is the conjugate base of ketomycolic acid type-1 (X). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.
71768080	3.3626702 22.411926 2.905866 0.6599517 6.5090585 -31.853992 -0.8485602 11.727281 17.21315 9.763487 8.031479 -14.769056 -10.085511 17.575363 8.79309 -5.0644245 7.150763 -5.5910473 -39.751453 18.911425 -14.755161 -18.837488 -24.480103 -6.5585475 -19.148272 3.5452871 -2.5865443 12.265456 0.2833297 -11.5278 2.3675427 3.895839 6.3540545 10.514969 26.060059 0.22327195 0.037282407 16.766726 3.3948643 -7.0775166 -16.638918 7.912987 -6.5519533 -4.2071195 -12.782073 0.6217719 4.800509 2.8775544 -0.37796426 16.869022 16.122896 -5.4565306 12.445776 8.211618 21.442923 -3.9294436 -5.0901423 2.7117164 -11.949206 -9.654812 4.8542743 -11.207052 6.6944127 14.281169 -8.407428 0.46578866 2.8691244 3.7818224 4.615393 -1.7739638 -0.19749747 6.1410575 -18.366022 8.890329 1.5823324 -0.49719918 -22.709204 17.680002 0.8240621 6.3513055 -6.4616456 -9.728409 -2.4606361 4.9210606 -0.4514594 -0.6320008 18.256895 4.644249 13.164302 -10.769988 -5.07268 -4.2657566 4.504228 -1.2880827 -6.059022 -4.4572425 16.917091 -1.6929404 4.4917207 -4.1005077 12.382721 4.0226293 -20.682262 -0.9493551 7.6811295 -0.14568922 6.3870544 -1.1055614 6.7291965 13.780512 -12.842374 2.8584383 -0.3211031 -3.6254606 22.441093 -8.58401 -4.26193 1.5132099 18.736885 11.245073 18.21275 1.7399945 -30.722784 -1.0495965 12.336748 -24.123747 29.795311 13.437786 -11.04593 15.679334 4.622273 5.803199 -19.1636 23.728655 36.22191 5.119082 14.107116 -3.8417602 22.553888 20.980028 -2.7186937 -1.9996841 4.626099 10.751617 31.504868 -13.713141 -9.33101 28.889984 -23.491411 5.590367 20.297678 3.6483328 -24.852642 0.8519276 -5.1145988 11.43225 26.775972 19.816582 26.071146 -9.546325 -17.396194 0.31366244 -22.77368 -2.5879004 7.2177477 -11.747058 43.013374 8.950788 -13.303309 -3.7801723 11.337176 10.212226 18.018608 -9.290264 -1.2864493 -1.7366953 18.754498 7.6077366 5.964781 3.3772066 -10.787406 1.4805014 -8.500246 -5.5627627 12.840603 -3.2726893 4.9901323 -10.991672 1.5087014 -7.4304347 15.042331 7.4236913 4.0588775 1.8605353 -2.7762718 10.633007 0.6243454 -5.6602926 -5.204147 -0.85166997 -3.4052236 -7.6721663 14.0267935 18.130129 10.338861 4.3607206 -1.6937982 -4.2952676 6.9820833 16.566223 5.310828 1.0055479 -7.924111 3.2287567 -4.90066 13.884929 0.2604493 9.0261135 10.807809 -7.137827 -7.420393 -16.255232 -3.3722177 10.438781 -8.275056 -16.886074 -10.987008 -1.4448956 6.650893 -2.4110851 -0.68782365 9.875796 1.111626 2.6796348 -5.450906 1.1746972 18.60376 -3.7503598 -11.741648 -8.715633 -1.1249235 -5.631882 -4.101535 -2.367704 14.449721 0.16336453 -0.7098033 -11.947566 0.061512996 -5.806196 6.99364 6.604725 -0.58497244 3.3548033 4.6530976 15.093146 -3.603086 -26.561436 -9.557585 1.4485035 -10.671689 -7.1594834 1.7128682 1.9645913 5.021294 -7.7762494 8.627472 3.260422 5.033318 -2.6713867 2.1662335 7.3539305 8.715376 -8.791816 25.928093 15.210303 0.26469368 -16.954851 3.907821 7.123018 8.185174 -11.200903 -4.298528 0.009478658 9.482741 -18.553846 -2.33302 -9.917371 11.127068 -4.189068 6.5574293 -9.201909 18.028725 -5.665525 5.2584534 -14.505918 -7.9286575 1.7884841 7.4313993 7.7239413	2'-[2-(5-phosphoribosyl)-5-phosphoribosyl]-5'-AMP is an AMP-sugar in which the 2'-hydroxy group of AMP carries a 5-phospho-beta-D-ribosyl substituent, the 2-hydroxy group of which itself carries a further 5-phospho-beta-D-ribosyl substituent. Branched portion of poly(ADP-Rib) [poly(adenosine diphosphate ribose)].
44224053	-0.9971737 0.7376329 0.15114182 -1.5270294 -0.54607296 -3.0414824 0.1187046 1.0755028 -1.4872596 0.94376194 2.63098 -3.9305983 0.15359196 -0.37923366 -0.726049 -0.8553155 -1.8534054 0.2219695 -3.1104836 1.4902852 -3.4521446 -2.1022613 -2.547365 -2.7134464 -0.77552515 1.7380118 0.18635246 0.68333125 -0.6759196 -2.0966272 0.13398632 -2.0436172 0.49541843 2.5643384 1.9706253 1.261984 -0.7635059 1.6615468 1.4866066 2.5888429 -1.3543936 -2.143458 -1.4867764 0.3561228 -2.7547605 1.303569 0.6046006 0.7283788 -1.6561716 2.2738073 2.5980287 0.21986951 0.60250854 1.3220552 1.5923975 -0.14724071 0.97308797 0.3921255 -0.72169167 -0.86093247 -0.36016494 -1.9352807 2.2070065 2.7636707 -2.5076363 1.6234282 0.8621473 0.27821028 -0.10498673 0.55606717 0.5473249 2.0636673 -2.0341005 -0.7382531 -1.3612775 0.13839026 -1.5420741 -0.6410355 -0.3507387 2.488255 -1.7662425 -0.87778467 -0.401039 2.4807453 1.0058739 -2.21906 1.0070947 1.783116 0.5605518 1.7358654 -0.47296903 0.3137828 -0.3469228 0.8753061 -1.6252214 1.0665942 0.36059672 -0.3939765 -1.4825788 -0.34444812 1.4666445 0.90637684 -1.5645953 -1.1308464 -0.54860777 -1.231836 -0.21449518 0.7104835 -0.5415544 1.2967986 -0.62670445 -1.7639003 -1.740577 0.095085405 0.4364236 -0.5374535 1.0105929 0.886892 1.9507769 1.5526273 1.2093202 0.10668343 -2.3461106 -0.45139027 -0.03605049 -1.4528698 3.4591296 3.0398777 -0.294617 -0.5248845 2.713165 0.5022711 -2.0393934 0.9169696 1.3207197 -0.40429056 0.15266788 -0.193437 4.6332498 -0.7609437 -1.0983303 0.031144906 2.0778534 2.8782256 3.4111593 -3.0303957 -0.42991567 2.1147127 -2.011876 1.0145072 -0.33114552 0.45905277 -3.5533757 0.0669498 1.0291234 0.32932636 2.640006 1.778168 1.7158773 0.123079315 -1.6556739 1.0488923 -0.5703162 -2.0807931 0.39354932 -3.062522 3.2372553 1.2294053 -1.4179087 1.0957688 -0.5713689 1.6146171 0.68910366 -1.1065253 0.28742617 -0.9690167 4.7516794 1.5022291 -1.9747834 -4.2146945 2.2803864 -0.31289473 -1.6268854 -0.05524598 2.7584767 0.53131294 -2.2863095 -0.43138734 2.0012724 1.5414383 3.5781 3.875501 0.25337952 -2.3828287 -2.0593085 0.83781904 -0.16746762 0.7414729 1.6219038 -0.35423762 -2.2780836 0.49676254 0.962685 0.8517811 -0.65394235 -0.48143673 1.2494844 -0.035223313 1.511357 1.7016764 0.3436482 0.6726246 -0.087349735 0.2482673 1.6873713 0.977773 -2.2376938 0.2431592 2.2311819 -0.22725676 -0.19752371 1.8955594 -1.1551739 0.944905 -3.9193087 -0.06077144 -2.2574708 -0.18910652 -2.509444 2.8557975 -0.972695 2.4137537 -2.2832868 -1.3682483 2.3625338 0.22653309 1.278559 -0.06429905 -0.30514744 0.28179884 0.94122696 0.47845188 0.07027972 -0.54196143 0.07738628 -2.0053692 -1.403385 0.006388519 -2.9708285 1.4209696 2.1542385 1.4829259 0.11580688 2.5490797 -0.70596963 0.2906678 1.7012905 -3.7066033 1.3765258 0.2842554 0.048951216 -1.6509453 0.13831523 -0.9990041 1.1169949 0.76609695 3.4439828 0.40080398 3.4137542 -0.87320316 -1.2004361 0.6857114 1.019062 1.4614854 2.8574314 -0.8876466 -0.06486204 0.3256635 -1.4523695 -1.6109493 -1.4322293 -0.49152303 -1.6108458 0.072114095 3.045435 -0.42660555 -0.43751448 0.7880224 1.6690747 -0.103925444 4.5470104 -0.5954716 1.01515 -2.543493 -1.1756126 -2.2460186 -1.0356966 0.40085372 2.756771 0.6630414	Se-methyl-L-selenocysteinium is an L-alpha-amino acid cation having methylselanylmethyl as the side-chain. It is a conjugate acid of a Se-methyl-L-selenocysteine. It is an enantiomer of a Se-methyl-D-selenocysteinium.
445213	-2.5285919 5.0034194 -4.0642037 0.62413085 -3.0046322 -1.8877312 0.6654621 3.6314733 4.699811 -1.4755576 -0.20980361 -5.5539145 1.3555497 10.420058 -0.5572521 -2.6389008 4.470285 2.023452 -10.581528 2.3126073 -3.1921186 -6.200861 -1.583659 -2.9598505 -3.3903046 -0.65750694 -0.2452376 4.4020233 -2.3547583 -4.738251 -1.568003 -2.7992365 4.6123843 7.259084 5.789925 5.672125 -1.9712601 2.0525155 -2.4473112 -0.60499316 3.5072596 -0.08650181 -0.52729434 -7.292546 -4.17162 -0.60945934 1.5965879 4.3725243 1.3804641 2.2394853 4.3619814 -3.0631187 2.0648382 6.0903444 -1.4079175 -2.3385346 0.7972006 -4.447183 -2.6941028 -0.21470317 -0.81647354 1.6084056 0.05404409 3.2152972 -4.1155744 0.2745732 1.2804694 8.874002 -0.7216284 -1.3011811 0.19716224 2.5203578 -4.2276354 -4.606009 0.2309422 -4.2414746 -2.7692084 6.301315 6.0785294 7.570605 0.9398018 -5.8472915 2.7719502 5.910155 -1.2331307 0.1647912 4.0058084 0.9104124 4.2820306 -4.906546 -2.8767533 0.6489042 1.472199 0.7981468 -2.854874 4.933845 1.4162433 1.3161191 -3.425311 -0.08105428 -1.9086746 -4.7192073 -7.4478593 -1.5571984 6.687325 -0.23547868 4.309484 -2.5280843 -1.428921 4.250782 -3.3612728 -2.5925567 -3.4216776 -3.3484206 6.1559486 -1.8796638 3.4296224 -3.2794518 2.720086 6.9720755 3.9410985 -0.7067331 -10.624744 -4.485672 6.939017 -6.9537935 9.746452 -0.38516182 1.826022 7.5151343 5.8792615 -2.8060338 -7.025444 2.8590693 12.579222 1.9887626 4.1921096 0.87785804 7.935245 11.045326 -1.5734206 -3.9129553 -0.698113 6.3849497 8.177336 -0.797691 -3.4925075 6.5131645 -5.3751693 -1.1619296 2.4809527 1.8776691 -17.900099 -0.11530131 -0.383394 -3.4211988 9.953919 2.4415493 3.232332 -7.899995 -2.0870147 3.0873535 -8.804834 -2.5935986 3.2263784 -4.5330133 8.783113 5.054274 -4.572563 -3.3720422 -1.7582872 2.221035 4.896578 -4.811203 0.4156478 -4.160652 4.5628767 4.352013 0.7786603 4.0201254 -0.18606645 -1.8230705 -3.2543812 -2.1485386 4.9081097 -6.289833 -4.431393 5.7917666 4.091912 -2.208245 8.810155 6.158231 -0.15016048 -2.7249255 -3.357494 1.8342638 4.452958 -2.4713845 -1.7918893 -0.90569997 -1.2931211 -6.2108946 4.6199436 6.7542458 0.038390018 3.2532787 2.637972 -4.8351607 4.12451 2.0703106 3.1398942 6.804464 3.0638063 0.020559847 6.694749 -0.3908316 0.37298146 2.9315927 -1.3897402 -0.5574896 1.4503553 -8.728636 -4.3471975 -1.130631 -8.038662 -5.2337008 3.1509953 -5.0875764 0.7105664 -5.2217836 -0.8470753 4.3882165 1.0906899 -2.1385522 -1.2369536 -1.8680601 4.146653 -0.08428538 2.546972 -1.9977952 2.6783996 -5.8924966 -5.0837216 -0.65322363 0.020668715 -3.6498158 4.032028 1.6273955 -0.6257275 1.2090155 7.3474956 1.9807471 -2.1777077 1.7600875 -2.0517793 2.5690641 5.004045 -6.2700543 0.037643768 -3.7134147 -1.5969155 -5.732055 -7.3433967 3.3256238 -5.585367 0.27423003 1.8663499 0.30561113 2.6106918 -0.67158973 3.0933082 0.4549755 -0.769164 5.82644 3.862583 0.019864455 3.3831754 3.6093588 0.33425283 -4.8248215 -7.3290935 -3.9785154 -4.445668 3.088151 5.7484856 -4.084504 -4.507142 3.422335 8.069074 0.061826713 0.7344655 -1.4179317 9.930929 -2.1738262 0.4348906 -4.927047 2.6957417 -1.1908703 1.7981339 3.5074153	6-{[(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl}thymine is a pyrimidone that is thymine which is substituted at position 6 by a [(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl group. It is a pyrimidone and a primary alcohol. It derives from a thymine.
193530	-0.5749742 2.389454 -1.0948461 -2.191738 -1.3881019 -4.303781 0.42914197 2.4849706 -0.97442895 0.988033 0.52263904 -3.9595 0.11801961 -0.7686453 -0.786514 -1.5793989 0.62407154 -0.047137264 -4.7451324 2.1960328 -2.690862 -3.7823167 -1.0394161 -4.4241457 -1.4644967 1.4937377 1.5611088 2.1860504 -2.1361952 -3.1141949 -0.9279255 -1.7927717 1.0499331 3.6994863 1.6463646 3.2280183 -0.84799665 3.585682 -0.1660146 4.2956557 -2.0123708 -0.04192991 -0.08072077 -0.823238 -4.3015985 0.8786565 -0.48127508 1.4420621 -1.4535495 3.0137708 2.289261 1.4967637 1.2219371 3.0544863 2.2559052 0.06090371 0.49181077 0.49836177 0.55817205 -1.2998359 -0.116018 -3.7160914 2.1319408 3.7645764 -1.5240275 1.1898005 2.038101 0.2505788 0.98422754 0.14281166 1.9268534 2.389567 -2.4268012 0.74002945 -1.4650427 -1.3775928 -1.9436942 1.026047 0.7372314 1.7215185 -2.642389 -2.564265 -0.22914708 2.0161998 1.4898052 -2.3307943 -0.48263335 2.53155 3.3166547 -0.5229842 -0.0076613873 0.5124188 0.7325024 1.7531048 0.25921184 1.0023203 0.28808892 -1.097093 -1.4392176 0.42126215 1.6233311 0.45958006 -2.9508462 -2.9035926 -1.4041841 0.3053961 -2.653493 1.2398559 0.044813864 1.9814395 -1.5398595 -0.57086563 -2.5998902 -0.24850664 -0.22241625 -1.1186855 0.44743127 2.368524 1.1865304 3.4399047 1.7640585 1.3723036 -2.829655 -1.1959403 0.35563743 -2.4094818 3.2753663 4.3287835 -1.5938804 0.52313644 3.4482477 0.321192 -2.8171275 1.3603306 3.6046984 -0.11899875 -0.29745352 0.42389303 7.4504642 -0.09688165 -1.7792454 0.26535702 0.14390737 3.378688 4.888666 -6.1619925 -2.0945683 2.361853 -1.87202 1.3725514 0.6860937 -0.9732913 -4.299428 1.1613566 0.36730313 1.0968902 4.5987887 3.2267478 4.400038 -0.35010636 -5.024724 1.0120631 -0.98761004 -2.3413162 0.7993912 -1.8639679 5.2615724 2.0491457 -2.4432528 1.213203 0.42815354 3.1458864 1.4260818 0.32801408 -0.88319844 -0.4764222 6.1993847 3.8606124 -3.732824 -4.4760237 1.9424095 -1.8829205 -4.298692 1.810534 3.329262 1.9653882 -2.176392 0.085971296 1.8738016 2.7175977 3.4809134 4.143717 0.7819717 -1.7339759 -0.82310355 0.93584734 2.0863762 2.1974974 0.9431553 -1.1778935 -3.24638 0.50190765 1.1751014 2.3689024 -0.39301002 -1.7878989 1.1294603 0.6355246 2.0787427 1.8763142 1.1875125 0.6052079 0.36575097 -1.8609325 2.5759346 -0.40399006 -4.0384474 -1.7085634 3.9356368 -1.0081427 -1.2948308 2.687485 -2.5968297 3.208603 -5.5516796 0.20604491 -1.9407469 3.2012303 -2.559228 2.2718773 0.74831027 1.4044876 -2.4712443 -1.4199111 0.7000979 -0.049697272 2.7522135 0.035096705 -2.480214 -0.9236959 -0.38616988 0.11076231 -0.32000703 0.19115669 1.8801666 -1.8948584 -0.2907533 -0.92085063 -2.4715967 0.627893 3.7850013 0.7744307 -1.7072167 1.9573587 -0.7500976 -0.849141 3.3098626 -2.266497 -0.8561909 -0.4683212 0.55905485 -3.4244936 -0.31111464 -0.89258206 -0.067833304 0.76049626 2.2458014 -1.331537 2.47237 -2.7915041 -0.8548814 0.29638147 1.3560145 2.2438848 2.556106 2.5953238 -1.885425 -1.4777433 -0.57582176 -1.1676539 -3.036622 0.6506695 1.1060847 -0.27015936 3.299281 -0.73026115 -0.07678027 -0.09863218 3.0219808 0.93648124 4.35392 -1.5016223 3.2130816 -1.9535431 -0.8593583 -3.8010414 0.75476843 -0.76339203 3.7972841 2.0449958	2-hydroxyadipic acid is an adipic acid derivative having a 2-hydroxy substituent. It derives from an adipic acid. It is a conjugate acid of a 2-hydroxyadipate(2-).
9958	-0.8737496 1.0553281 -1.202569 -2.0106633 0.30664462 -2.7780478 -1.8547229 1.4931409 -0.6960052 0.8252375 3.1652396 -3.4310403 1.6989025 4.8137994 3.1714525 0.17883053 2.066661 0.045105517 -4.8343678 1.7808712 -1.3436444 -2.4924636 1.0737641 -2.63678 1.4524473 -0.5651654 0.107026294 3.7400713 -1.6041799 -1.2875956 -0.07554847 -0.43510222 1.610876 2.203194 -0.17699064 1.9902041 0.5921301 0.8399949 0.034576178 -0.9411956 -0.87361324 0.8241722 0.8866432 -3.20661 0.15512966 -0.9075311 4.0180902 -1.6102864 1.1733619 3.9129343 2.4642222 -0.31175846 1.2574707 1.347543 -1.1539153 0.80214536 -3.1291924 -1.8147635 -1.2983607 -0.25205055 -1.1299274 -1.1064172 -0.47726905 0.4917266 -0.724797 -0.75421727 0.03510976 0.8552299 -1.350821 1.9799306 1.8778023 -0.12304593 -0.21290663 0.113681495 -1.1669111 -2.078428 -2.5018153 3.2867148 3.7651463 2.9589849 1.4111158 -1.3813853 0.13218242 -0.6261793 -0.1372399 -0.7148005 0.1765823 -1.3899316 3.9965014 -1.4959693 -0.975523 -2.6836512 0.022662029 0.4098851 1.2892389 1.4164617 0.88411385 0.9477143 -3.1688662 0.17037573 -0.1981683 -3.6350648 -3.2165234 -0.5193155 2.2531137 0.47146696 -0.8628574 -2.0915408 1.1967841 -1.2965761 -1.9288137 -1.0443239 -1.0380949 -0.8121131 2.9016128 -2.035756 1.6004769 -0.81331885 -0.051435262 2.8121135 1.0121803 0.31003165 -2.1947627 -1.2689323 3.1285145 -2.736199 1.6344833 1.8090565 -1.2114254 0.8216275 1.232896 0.6581017 -3.671205 -1.1409404 3.3540878 2.5934825 -1.0618364 -1.4068137 2.141583 3.1134903 -1.8415136 -0.571228 -1.3507295 1.2926072 4.487357 -3.800797 -0.85948205 0.19604807 -3.0991292 0.8707842 3.434502 -1.9680859 -6.548714 1.535773 -1.2625415 0.94797164 2.2291176 0.7075483 -0.61543673 -3.4783266 -0.7781585 -0.08343169 -0.880678 -1.3917514 3.1381834 -1.0138463 4.6993585 2.295213 -0.9214174 -2.0543926 -0.13230652 0.52917826 2.6776104 -0.3419916 0.81956446 -1.0391864 1.7242882 0.8058965 -1.9185151 1.4461349 2.7083957 -0.6945148 -3.8501275 -1.1675531 1.3704402 -0.95072603 -2.840351 1.2628317 -0.97926223 1.3365167 2.426204 -0.022126868 0.020064302 -0.2641535 -3.1777744 -0.44051772 1.2814783 -1.46387 -0.6031961 -0.7937618 0.76530653 -3.9815323 1.2145948 1.2612505 -1.203456 -0.29971963 -0.22715181 -1.0994393 2.8310175 1.4685696 -0.48786354 3.1473198 -0.0997442 0.022013314 1.2973055 -0.03763017 -0.9411196 2.1175709 0.122852415 -2.1712387 1.0654926 -3.4853325 -2.7610297 -0.37295657 -3.1645105 -0.7636652 3.0152202 -0.8707823 0.53840613 -2.471055 2.326715 4.4116554 0.97645867 -1.3820337 -1.5906453 0.17752123 -1.5242349 0.653921 0.37454486 -1.4820639 0.23166451 -1.6181777 -1.6999228 0.1072383 0.39109883 -1.0788076 0.9394242 -0.16364065 -1.0764767 1.2084144 0.09583907 3.2855763 1.0284003 0.23083079 -1.5851862 -0.34699106 0.48892617 -2.3703094 0.1494725 -2.188876 -0.022893455 -1.7647547 -2.7200189 1.6756741 -3.3935723 0.24676572 -0.10402335 0.45013714 0.051865667 2.541298 1.4361663 -1.1031604 -0.23308247 4.1364655 3.0247571 -2.2235892 2.248443 3.0247762 1.473243 -0.14133754 -3.6424038 -2.8840117 -1.9413733 2.5854845 2.4446971 -2.6375325 1.5972044 0.021821886 2.9736598 0.83146375 0.4085799 0.5428534 2.70031 -0.8280632 0.24106349 -2.3710303 1.5091763 -0.7117119 1.0089732 1.2739515	4-methylcatechol is a methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies. It has a role as a hapten, a carcinogenic agent, an antioxidant, a human metabolite and a plant metabolite.
7002	-0.5767846 3.4827557 -1.9235213 -1.73808 0.6192758 -3.3494258 -4.6340036 2.4638615 -2.949638 1.795629 3.3852885 -2.9904523 0.7681617 5.031683 2.538091 -1.8118596 1.9103432 0.17640138 -5.0105934 2.0702374 -2.3257408 -0.1292719 0.7650281 -2.619188 1.4676293 -0.8857933 -1.2534444 3.782692 -1.0370467 -2.961607 -1.20788 -0.6194983 1.8517648 1.2523358 -0.96661127 2.8640487 1.8820286 1.1813308 -0.32719475 0.23825824 -1.0869079 2.5143306 2.534861 -2.956781 -1.4933342 -1.1379694 5.1331124 -2.0985413 -0.33755735 1.2053719 3.3812594 -0.26450634 1.2961296 1.6119568 -2.4722345 -1.3763402 -2.0775409 -4.1318593 -3.2801654 0.6300088 -0.51390946 1.0781623 -0.51247746 -0.11039239 -1.7124319 1.7263105 -1.895438 0.66315377 -1.2381916 1.2190964 -0.3378368 2.0593984 -0.7116469 0.096968025 -0.6521633 -0.6301805 -1.8417673 2.9470506 3.357356 4.113301 2.1127138 -1.4444224 1.4753501 -0.38674918 -2.3887873 -0.5719122 1.4212935 -2.249606 3.144083 -1.2020752 -0.8749981 -4.1074543 -0.29324162 0.83974916 0.68641675 1.2045821 -0.78623056 0.75288767 -4.4969783 0.05209057 -3.4492173 -2.7453053 -2.343193 -1.043824 2.2894335 0.41549718 0.6842093 -4.022403 1.7880471 -0.32904762 -1.2594391 -2.5532644 -2.7011073 -1.9696087 4.214702 -2.4875693 3.2703285 0.7892857 -0.15872715 2.9854665 0.11979541 -0.12079923 -2.9339364 -0.94415045 5.032341 -4.0067005 1.2575463 2.706148 0.88248545 0.46542206 3.2612402 1.0183176 -4.159543 -0.0192146 2.8995423 2.050616 -1.7619255 -3.5636492 -0.83214074 3.5137577 -1.2744662 -0.2522275 -1.057596 2.4173188 6.150761 -3.0688508 -0.38748783 0.5799221 -3.6306443 1.110977 5.8744693 -3.8849652 -7.740825 1.4127873 -1.1812196 -0.24332476 0.80642813 -0.47225806 -0.37864494 -5.340149 0.24013421 -0.9972708 -2.8900623 -1.6096258 3.044705 -1.0797195 4.9419017 2.5481272 -1.6843026 -2.2430007 -0.6894448 -1.5433784 3.7494633 -0.33919173 2.4249241 -2.8723183 2.605679 -0.22614375 -3.7148843 -0.32693517 5.809633 0.14752024 -2.8266604 -0.46953523 1.9655211 0.75880563 -4.9302278 1.5173461 -2.4434323 0.036011994 4.508638 -2.094739 -1.0190754 -2.1907246 -3.6214957 -1.9183134 1.5975043 -0.45819855 -1.2654955 -0.6499032 0.9435436 -6.257236 0.8778964 1.4471548 0.524381 1.2398478 0.57308483 -1.8071947 4.6468706 2.054634 -0.8517078 4.798816 0.5542119 1.7534288 2.7411213 0.70971334 -1.7269635 2.3183582 -0.7205741 -2.509515 1.437155 -5.3412824 -3.960729 -2.994788 -4.282315 0.46115124 4.557393 -0.952416 0.7976953 -2.4098532 1.9686053 6.304203 1.4631774 -1.2480729 -2.3374891 -0.57811064 -2.3178527 0.53098065 1.3063763 -0.80043936 0.29377854 -3.2198887 -1.9762435 0.07798284 -1.482263 -1.7911322 2.0464532 0.20852584 -3.6877804 2.0513785 0.33859205 3.9196124 2.8912911 -1.6985053 -2.4938288 0.33462217 1.9636785 -1.6636826 0.40507463 -4.429448 -0.9514775 -0.64707303 -3.8832366 2.8102598 -4.289571 -0.76495755 -2.1850338 0.122135825 -0.52238166 3.3890529 1.7314264 -1.2478571 0.93393433 4.4547133 5.556094 -3.411732 2.3983002 4.066402 0.25273812 -0.6386956 -4.1223955 -5.190723 -2.9914744 4.717806 1.2565389 -1.7959205 3.274638 -0.3371228 2.8440285 -0.17381123 0.65577567 1.3099344 3.555625 -2.1015596 0.92466336 -2.263773 0.56482637 0.6770401 -0.36599803 2.2900133	1-methylnaphthalene is a methylnaphthalene carrying a methyl substituent at position 1. It has a role as a carcinogenic agent and a plant metabolite.
5282165	0.6145803 10.894937 -4.522131 -2.2026615 -7.7336802 -21.636063 -5.018262 0.42619532 7.841443 15.281135 6.328178 -6.7483063 -8.846941 19.703962 10.588585 -0.25582832 14.833815 -7.2836633 -34.114025 16.41564 -11.3099165 -25.385696 -15.372506 -2.9040275 -14.1104555 3.215665 -0.8376396 20.938423 2.7353606 -15.815575 6.870724 -5.688246 -5.0148106 16.040047 29.88034 -1.0786966 -6.8582053 19.26739 -6.9217114 -2.0436335 -11.809972 11.29127 7.070544 -7.0751567 -2.7883341 -9.279716 1.4652137 -0.20660228 1.3769014 24.274624 15.332505 -12.565094 17.765726 -1.8794758 17.511257 6.48441 -7.6484337 9.044352 -10.559175 -0.41597193 5.7093353 -10.173659 -1.8338112 25.066473 -12.065748 -1.7946854 8.395909 10.669573 3.846042 -10.950019 -5.656497 6.6052685 -21.499226 5.618858 2.6737645 -8.096105 -21.296925 18.293877 5.212587 14.041867 -17.923847 -2.9681098 -0.009522051 11.891393 8.443314 -11.141561 9.48208 -6.2939897 18.701447 -10.288145 -2.3479517 5.0923715 -1.7456923 3.7803411 -8.2290945 1.7375811 3.3473842 3.9199688 4.4864135 -10.975173 9.662696 -13.592507 -16.063921 0.27412647 13.310964 8.36199 -4.041696 -14.107334 -6.381601 10.45771 -14.503185 2.471993 -4.268479 -4.025494 19.89785 -10.709001 1.68041 9.653734 13.758012 10.827131 11.032228 6.306438 -8.630637 -3.1578243 14.10947 -34.57654 29.273285 10.912946 -15.751687 15.130737 11.651597 3.3127797 -25.682535 22.324184 28.479393 7.154175 8.27587 1.0238906 18.702671 21.802597 -8.799358 -3.0338612 -5.261623 4.699055 19.625536 -11.393403 -7.242803 18.40784 -19.072977 0.71656084 5.6367793 0.8373111 -22.401999 6.8076906 -0.85747004 -0.21562257 21.246864 9.792837 22.288553 -12.84642 -25.110634 4.2606654 -11.949386 -3.1956966 2.1143572 -4.43033 32.803707 19.505877 -23.011814 -2.6399462 11.046974 21.25582 5.512039 7.0775166 -5.672424 -5.484363 10.103764 18.505033 -7.0848227 -2.2394764 -8.152023 3.518463 -16.134527 -0.80431736 4.634668 -10.072112 -9.457039 0.9927772 4.222502 1.8419945 9.829581 10.422854 4.3921947 5.9314456 6.9889464 1.423911 9.602051 -0.36968604 3.8997133 10.813024 2.8847184 -5.8998213 9.621508 21.12291 8.786123 2.6294634 3.647392 0.87223303 2.7828052 10.727517 3.2982116 -4.32529 -4.519378 -12.052642 -3.9359381 9.118875 2.8520248 0.7216674 0.56491303 -7.1277432 -2.0234208 -5.9855194 -3.1576307 9.440296 -9.414929 -12.183333 -13.897006 4.4832473 1.9452012 6.11754 7.6944594 4.9946704 4.4741592 -3.268423 -0.22624454 4.5291166 11.170159 -3.9212458 -16.93595 -14.175243 -8.015686 0.13627918 -3.6118736 -0.8875727 3.0292933 -1.008946 -0.11410163 -3.436392 -7.546446 -13.043187 9.485594 4.063629 -6.674136 12.026362 8.072063 9.094672 6.861946 -17.035019 -2.6751587 7.8237596 -12.606848 -2.35179 -7.7685714 -7.3133287 -4.6138315 -1.9099156 6.0768447 0.4229199 13.074867 2.2103984 0.8852211 -8.259136 -0.8718545 4.5378346 15.802862 1.2783233 -0.9329661 -3.243172 4.960291 -0.51530194 -16.152096 -5.3209586 -1.4139304 11.424555 7.7986317 -13.387275 -7.93798 -7.108499 16.516071 7.8015685 3.2787945 -10.456305 26.646708 -4.6947794 -4.1218147 -26.298944 -0.061542653 -7.1520233 4.9523582 9.84625	Josamycin is a macrolide antibiotic produced by certain strains of Streptomyces narbonensis var. josamyceticus. It has a role as an antibacterial drug and a metabolite. It is a macrolide antibiotic, an aldehyde, a tertiary amino compound, a tertiary alcohol, an acetate ester, a disaccharide derivative and a glycoside.
5748601	-3.8413954 4.726526 -0.73964846 -3.109647 0.5875223 -15.53005 -3.6533496 2.6814604 5.838398 1.7519853 7.2393494 -10.534926 -4.4896603 16.034056 10.187107 0.379646 8.985773 -3.5713906 -22.259396 8.984139 -6.7419643 -13.241249 -2.9123952 -7.272418 -0.66575766 0.0984132 -0.5075003 10.274897 -2.0830016 -4.1640773 0.22820303 -0.3439134 5.9401035 6.7592015 8.073415 3.8251128 -1.6005528 5.791264 2.1425617 -2.4023724 -5.294877 2.2470462 -2.5974407 -7.927844 2.610545 -1.8910546 8.148671 -2.1202703 3.2127552 16.366226 8.3689575 -0.60723037 6.1902037 3.7070053 3.903671 3.5968256 -9.012409 -0.6376662 -4.0218043 -1.5315623 -1.9606782 -5.5667033 -1.9627416 2.556893 -2.999548 -0.88412595 2.6161602 4.7086935 -2.5187352 2.3106093 4.3793406 -1.4031788 -4.8087125 3.1886292 -2.8457153 -8.153139 -13.138319 15.597765 8.42003 8.763779 -2.5639048 -7.714592 -1.6221564 0.7980043 3.111832 -1.8015484 2.0999367 -2.3875973 12.551397 -6.343788 -2.210323 -8.042602 -1.4038134 0.52249396 2.2038536 -0.56915593 4.7808 1.6998001 -4.5678177 -0.67281437 3.4220428 -9.2438345 -12.749346 -1.557348 10.6544485 3.5405176 -0.978725 -3.5635684 2.7549906 -1.3886778 -8.512458 1.2364578 -0.532783 -0.7748887 13.2136965 -8.50046 -0.7444507 -0.63529694 7.161281 10.796057 8.256032 1.8387585 -9.9255705 -5.0254703 10.080384 -13.53399 10.884376 7.8029203 -11.769032 4.6283154 1.7908278 2.8281426 -12.47813 5.3333635 19.250668 8.574377 -0.5531819 -6.5606556 8.965485 13.893536 -6.6349025 -2.9818947 -1.0840197 7.103321 18.123653 -8.136824 -4.438881 5.768132 -11.029207 0.7580291 12.762563 -2.1123245 -18.592186 4.493949 -5.512754 5.2125874 13.062618 4.241288 5.629556 -10.627293 -8.501434 2.0898418 -3.914995 -4.1296215 12.282531 -4.043363 22.000597 7.4228826 -5.1427135 -5.341743 3.0597055 7.2996855 9.098976 -3.6121285 0.17069687 0.038315095 7.6571794 4.1378155 -5.072119 4.1578016 -0.60764974 -2.511991 -14.057946 -3.9826424 3.7711325 -4.73398 -4.9236474 1.3131549 -0.03140212 0.8745338 8.2889185 1.0718744 2.2005036 3.7097588 -7.322683 1.2864242 4.611503 -1.8497477 -1.8596921 -2.2200897 2.1073067 -9.385923 4.7360587 8.01543 -0.06217839 -0.7476051 -3.26429 -1.6834917 4.646935 4.2070756 -2.0131848 5.3956757 -3.2567666 -1.4959441 2.0824103 3.8874836 -1.472297 5.587679 -0.56148237 -7.157247 0.86338305 -9.240558 -5.2333565 0.98772746 -6.749343 -5.6947656 4.927943 -2.5028534 4.8364067 -5.346912 4.6550827 9.672698 4.267587 -1.3201672 -7.2019005 -1.0214487 1.4951544 0.7591461 -5.3055406 -5.713429 -0.72808737 -7.9185095 -6.770948 -0.2089907 6.099187 -0.61972076 4.4440684 -3.2896552 -3.046154 0.33811778 2.4824958 7.5948195 1.0966499 3.8790164 -1.4311855 2.8108783 3.0621626 -12.288371 0.08176343 -4.30692 -3.7515388 -7.1181464 -4.8537545 4.895298 -7.8018403 -0.5609858 2.422325 1.902114 4.3243065 5.473274 5.726917 -3.5978703 -0.8314167 12.305391 14.761861 3.4027362 4.4691873 3.0181372 4.981593 0.6650795 -9.591064 -8.875734 -4.398534 6.4964 9.130037 -9.139571 0.5880902 -2.4000363 12.895936 4.342566 0.79404116 -1.4875897 13.792162 -2.4953642 3.5194676 -9.804576 2.6235838 -4.5369453 5.1702213 4.533648	Quercetin 7-O-alpha-L-rhamnopyranoside is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, a tetrahydroxyflavone, a quercetin O-glycoside and a member of flavonols. It derives from an alpha-L-rhamnopyranose.
57339216	2.0685184 1.5711379 -1.3286958 -2.3203006 -2.633568 -1.4194506 -1.261124 1.4024568 0.095442876 2.7013357 3.4877567 -3.3896515 -0.5292585 3.6955812 0.4787245 -2.4339695 4.6433344 -0.7060777 -4.4736943 0.85093194 -1.367979 -5.6203294 -2.2802227 -1.6749535 -1.2163491 1.6691198 1.2326101 5.9577246 -1.2131557 -3.978382 -0.87562287 -1.4044268 0.24553059 3.3342888 2.951644 1.4303437 -0.7616454 2.743285 -1.6772937 1.5656121 -2.0833 0.6206948 3.6086884 -3.5392964 -1.7514968 0.11535537 0.9974487 -1.0408368 0.46125492 2.3741095 2.501061 -2.0835526 2.5551016 2.4642546 0.9434647 3.5546687 0.15337741 -0.1854457 -1.5046685 -0.20162484 2.2771866 -1.9167117 -1.6120815 3.1631005 -1.3431419 -1.823346 1.9534714 3.4237382 0.14424407 -1.2191064 0.03419727 0.9832335 -4.2897024 -2.046777 0.43585345 -2.1582723 -1.3207527 3.0449648 2.33976 3.1349387 -0.35664666 -2.4434912 -1.2840639 2.602006 0.89416796 -1.0132911 -0.99760765 -0.7670048 2.6685565 -2.65634 -0.3206653 0.69815505 -0.34084633 0.08642688 -0.9555845 2.826683 -0.10969396 2.094154 -2.2172103 -1.1470555 1.0477157 -6.2420716 -3.472369 -0.6645714 1.3928277 1.6542008 -1.5664362 -3.8638668 -0.5909353 2.2988904 -2.527922 1.2171867 -2.0290654 -1.7994285 2.6971948 -2.0041544 1.5769207 -1.7870932 0.97386426 4.16439 2.5661397 0.31331816 -1.0905495 -1.350077 2.5917878 -4.8289094 4.1573963 0.80604625 -0.9985063 3.2008252 2.0705028 -1.13362 -3.217726 0.09026021 4.0535855 2.3094726 1.316304 1.4102945 5.5020256 4.4909735 -2.2222376 -1.432446 -1.6653548 2.5483935 2.1529188 -3.9765348 -2.741081 2.3314888 -1.8242774 0.014238037 -0.46221852 -1.0953884 -5.972047 -0.21343647 0.09415068 -1.0919324 3.234302 1.9423447 2.272281 -2.9727337 -3.7190776 2.2342982 -1.3221233 -2.971244 -1.4760067 -1.6694698 4.4478707 2.912566 -3.3679276 -0.7703292 -0.0016047657 3.0799062 0.9552536 0.68036497 -0.71176 -1.5664057 0.12579054 3.6815786 -0.32041326 0.05915524 1.5306207 0.372761 -4.3084 -0.765424 1.3711971 -1.3162403 -4.655863 2.990558 0.6397699 2.2447467 3.434815 3.1698318 0.53160566 -1.1198086 -0.93950975 0.3178297 2.897685 -0.26893345 0.74363744 -0.11758064 -1.0938326 -1.3965522 1.8837875 4.505414 -1.0059354 0.39805007 2.1780245 0.033573188 1.9045141 1.8801867 -0.21863954 1.526113 -0.35058305 -3.1250882 2.6580226 -0.9824925 -0.79708517 -1.5246972 0.2073907 1.027586 1.9673946 -1.6768613 -2.6152828 1.0904906 -3.095269 -2.2988687 1.7342696 -0.3706872 -0.9490159 -0.5831614 1.1630336 1.7835536 -0.43350273 -2.7438002 0.43171003 0.5987926 2.229332 -1.0748938 -0.7218101 -3.0033307 0.7164084 0.19435808 -3.2696526 0.5312944 -0.9311146 -1.9085007 0.17525251 3.187324 -0.80822647 -1.3755012 2.397013 1.8059438 -1.9485542 0.32220232 -0.39054018 1.2971914 3.4052181 -1.4706151 0.7507463 -2.421421 -0.5187465 -2.1212301 -2.276323 0.6133184 -2.8205402 0.48936516 0.687817 -0.33774614 1.9307396 -1.1732359 0.08789712 -0.25239575 1.942925 5.4440007 1.6540695 -1.561147 0.759539 2.3253872 -1.5696945 -2.2201822 -5.56489 -1.0673531 -0.86683756 -0.097154945 1.7869046 -2.0850053 -1.7719673 0.8360276 4.8704457 0.94955283 3.6888242 -0.18558276 5.211128 0.2535824 -2.0011475 -4.913619 1.6183718 -0.19073126 2.0414553 2.886284	[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate is a hydroxy monocarboxylic acid anion that is the conjugate base of [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid.
135398580	-0.449185 8.375392 -1.7431043 4.85286 0.5870971 -9.014025 -0.20038305 4.5785446 4.084844 2.9299996 3.028765 -7.510614 -0.78551155 8.02178 -0.8079163 -3.7804806 -1.0710576 1.8490678 -12.580227 5.9699574 -8.492553 -5.040453 -8.872269 -3.119274 -7.0258183 2.7661595 -2.3687344 0.42589712 -0.8814435 -4.6603913 -0.91801566 -2.3052342 4.77573 8.542239 9.16454 3.0429885 -0.5345661 2.8275454 -0.6901705 -2.933559 0.6481712 1.5877064 -7.326932 -4.2955995 -5.1331267 0.82726187 1.7581234 3.4742193 -0.7207856 0.81658715 6.8112307 -4.7677355 3.4138544 6.588374 5.1409035 -4.7166133 0.3651671 -3.7953556 -6.433251 -2.4045901 2.2200031 1.338372 2.3784819 3.9386456 -2.3613806 0.54438126 2.1022358 7.6085825 -0.19919 -2.649614 1.6224461 3.45394 -11.280183 -4.310763 0.5147121 -2.1750631 -8.506256 6.100505 6.2547107 4.5322146 1.109741 -8.400597 0.10444219 4.914856 -1.6456634 0.99275786 9.014833 4.4953575 2.9937582 -2.8988564 -2.46682 -0.34643713 2.3109767 0.0133307725 -6.873 5.3282847 7.333189 -3.1941566 2.2418656 -0.77299035 3.209851 0.023428774 -9.122053 -0.16769499 5.2410126 -2.6328557 7.3710394 0.45987308 1.6302849 7.213657 -4.1553683 -3.2955132 -4.9271502 -2.954497 10.517101 0.33213043 2.3641157 -5.1366777 6.7637215 5.357149 9.169064 -3.256872 -15.996865 -2.697731 7.5451837 -7.4443874 13.581649 2.3724613 1.1779788 10.827736 5.7480593 -2.2979805 -9.846611 5.947811 15.639506 0.20647906 8.559039 -0.4276101 9.12352 8.738443 0.39963332 -4.503605 2.6828725 7.883253 10.932963 0.15542808 -2.2614756 11.184333 -7.2340264 1.3593676 5.193508 2.6874301 -20.39269 -2.275448 -1.5653391 -1.0516584 14.428768 5.013622 5.610066 -6.9318566 -1.7446768 1.0391377 -13.425438 -1.741235 6.037928 -6.6415844 11.114551 6.1791677 -5.572712 -3.0945654 0.7785617 1.1516893 6.43559 -7.0338836 1.5838315 -2.4717987 9.178331 4.674535 7.36441 5.1608815 -3.0378835 -0.6330981 -0.5609391 -5.9057355 7.252673 -8.844193 -0.8705086 0.9424302 6.916942 -4.623493 9.114962 7.4895635 -0.7039435 -0.52550405 -6.984257 4.8014555 3.9109256 -2.4409611 -3.4805539 -1.1373707 -1.9195732 -7.7053995 7.803369 9.418532 4.1388435 3.4922976 1.9323902 -6.3745713 4.5601177 3.657192 2.1743627 6.870514 2.8248708 4.0027184 5.7005825 3.92766 3.487856 3.985421 1.2616165 -1.7325808 -0.7817075 -14.68616 -3.037946 0.9268197 -10.5436945 -8.933698 -1.190185 -7.460025 1.0027853 -4.1749144 -3.061494 5.841028 0.033527553 -0.5517014 1.5691954 -0.9409166 8.488017 -2.9994185 2.5938613 -1.5291473 5.0670075 -6.8621297 -2.8766377 -2.8104405 2.9513075 -3.5692973 2.9582236 -2.3087158 1.9242967 0.84583926 8.081177 3.1113358 0.5944478 6.4841547 1.0042663 6.3799896 1.7087581 -11.573363 -2.34017 -1.9805217 -1.861293 -4.3728766 -5.838773 0.9177489 -2.6427267 -0.7017249 3.0258954 1.7834455 4.466957 1.5667795 0.9966998 5.1505737 4.837859 -2.2043967 6.5624948 1.5972292 6.83342 -2.6218328 0.903883 -1.5346556 0.9153951 -6.4118543 -5.8817053 1.5255929 7.591836 -7.537196 -2.860356 -0.64198685 4.1926193 -2.865608 2.4803984 -4.2528095 8.74889 -4.7033877 0.9086678 -5.221317 -2.3125753 1.4220042 1.6421428 3.3602273	Molybdopterin(3-) is the trianion of molybdopterin obtained by deprotonation of the phosphate and 7-SH groups; major species at pH 7.3. It is a conjugate base of a molybdopterin.
131801224	4.5855365 12.530613 5.869405 -14.849247 4.019656 -20.240166 -7.2461367 10.777695 -6.737909 9.928507 14.81756 -17.043552 -1.2104008 -0.966475 2.1600378 -10.773861 -0.2850471 8.2924385 -30.776741 5.148696 -14.592672 -13.5544615 -4.067661 -27.690895 -10.405056 15.185976 3.2418067 20.186878 -13.2962885 -12.288319 2.127727 -11.216649 -1.9902164 16.446053 22.405895 13.044202 -11.57557 30.347004 -5.098535 11.996604 -7.1874714 -17.72291 -1.100986 -1.2216438 -20.73619 0.6165468 -3.184743 7.685933 -4.184648 22.099 17.342075 8.00991 18.439543 12.029368 13.861018 -12.600655 -0.8692111 3.2386935 -0.81135035 -9.10129 -0.6045083 -23.89676 1.7040039 25.667685 7.8749695 1.1716138 1.6346232 -1.2379279 7.070501 -9.516217 1.4196091 -3.0033321 -11.666451 12.000947 -5.3165746 -1.1709671 -11.40085 18.250454 4.4657426 6.3754573 -16.088955 -6.1444426 0.1664717 16.49821 5.4960732 -2.2191875 7.031563 7.2435966 27.75046 -13.453286 5.445111 11.429966 9.831076 -1.9863178 0.43570042 -3.7527056 8.116839 0.71595484 8.6279545 14.541941 11.866609 9.565084 -16.411625 -0.83116245 -11.278839 11.689053 1.1944941 2.573515 9.284584 18.359993 -16.678738 12.177744 -14.376 -6.112544 8.832863 -4.4346685 -8.175607 11.135181 16.014286 25.024618 29.628004 8.38669 -16.422949 -3.7648778 13.770866 -38.898655 21.826115 24.573896 -4.380937 17.097797 22.517328 -13.28997 -10.739406 14.641619 21.596107 -5.1927643 13.179176 1.632001 30.98041 5.328395 -16.910269 2.429186 4.3500085 10.78485 32.18423 -32.073494 -13.633835 28.328785 -21.845839 1.3693378 10.190112 -1.2973967 -15.308923 5.683093 -9.882406 9.784837 16.23617 23.16615 36.494606 -3.322842 -26.977745 6.8287163 -14.351785 -12.960253 18.847736 1.3172003 22.177374 19.949135 -14.199336 13.816634 12.148703 23.11853 0.8596145 -0.14259897 -6.6922765 0.21952999 33.612022 16.916567 -24.558828 -26.2261 -2.6296504 8.205576 -14.326389 3.4058485 15.392592 9.275018 -2.414045 -2.9185257 12.861637 17.740108 8.168897 28.596235 -3.5355468 1.214448 -0.091787845 5.5283914 5.181463 13.399454 11.351219 3.4351392 -11.682976 -4.580004 11.1198225 12.568524 7.2037725 -14.313698 -0.61632735 -0.035533525 2.1588295 5.0145884 -8.974467 -2.2919168 6.394685 -20.231499 -0.81588787 1.078685 -12.191107 -5.878292 16.958433 -10.951143 -8.93767 12.216116 -10.978932 13.000469 -35.792465 -0.17076187 -14.523852 2.0505188 -9.613137 17.73852 0.8329716 6.423447 -7.8032975 -7.222814 1.9188982 -0.4352374 27.026958 -0.15324716 -16.984495 -3.2322555 -3.2262056 -8.603981 6.595667 -6.8380513 10.073456 10.524777 5.6962337 -9.39076 -9.575275 16.794542 12.864587 0.981643 -2.92664 7.365025 5.143627 -4.590891 13.719067 -20.301483 -16.513998 -7.584025 2.3266976 -14.019618 -0.67155343 -8.219144 11.323745 -3.6058526 6.0244513 -7.8620605 19.286589 -5.996022 -9.807576 -8.225506 1.1099602 7.476769 9.566345 28.720127 -6.55074 -9.433552 19.72233 -6.923866 -11.401215 -1.242381 -6.607279 -0.91896176 25.451677 4.5317407 1.5667987 -4.4081736 20.384302 14.892647 19.876442 1.7761257 20.706354 -2.5072458 9.373285 -17.600367 8.279999 -1.2810313 12.404086 10.332068	1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine(1-) is a galactosylceramide sulfate(1-) that is the conjugate base of 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine obtained by deprotonation of the sulfate group; major species at pH 7.3. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine.
9796266	-0.033590697 5.865891 -3.942915 -3.531963 2.138042 -3.1757057 -8.473524 0.30486983 -2.8238173 -1.3204457 4.662077 -2.568708 1.0552768 3.0770984 0.2727349 -1.8254833 4.3057323 1.6345019 -9.804964 4.8418407 -1.7640061 -1.3282542 0.015948981 -4.9979653 -0.9476615 -1.2776489 -0.84360886 4.104427 -0.16754419 -4.4595327 -0.07011992 -0.60498667 4.3863835 6.1948647 1.8715625 4.6733828 2.786639 1.7428933 2.0934584 -2.0750623 -3.28789 -0.8316627 0.08389416 -3.5265155 -3.1954117 -1.8111197 6.307823 -5.986488 -1.5093688 0.29313052 5.752538 1.9739192 4.7802997 4.1067605 -1.5295602 1.6168952 -1.501955 -2.6782615 -5.484602 -2.280161 0.4330571 0.10600199 1.3344738 4.3601165 -2.125021 3.3046267 0.9461037 1.8921907 -3.4333918 4.5024643 1.9785874 4.973838 -4.0110855 -1.9188846 -4.8241863 1.0835849 -2.4080644 2.175495 7.8279314 8.279559 1.0181544 -3.3620744 -0.81935704 4.4043636 -2.2108076 -1.7637656 0.3602223 -0.20621084 7.5003414 -0.5738017 -3.4649618 -6.082704 -1.6630049 3.0954242 -0.20109957 2.6687956 -0.06276985 -0.51785654 -4.95929 2.6391609 3.8944426 -3.0754642 -4.969339 -2.5151532 0.7459507 0.8055771 0.79166245 -1.2669892 -0.82407427 3.4289625 -2.1404057 -4.039646 -3.7684839 -4.00285 2.9192963 -3.2755404 2.4797122 4.117171 -1.1067306 4.849115 2.9508746 -7.170922 -2.7229226 -0.34335387 6.503527 -3.7201238 7.6236277 2.1443799 0.116744526 1.9351975 4.05744 -2.206266 -7.950799 5.7603087 7.302431 1.0643933 -1.5377446 -4.7781386 2.214313 4.2752247 0.22496685 -1.4839011 1.5245624 1.1360328 5.5132895 -6.8763514 -5.101535 4.897105 -7.572499 -0.72267234 6.015386 -3.404163 -5.260535 1.8273906 0.17327186 -2.3688726 2.9852195 -0.40221488 -2.0216377 -5.290651 -0.19775176 -1.3974216 -5.970323 -0.3526277 3.3174875 -5.510562 10.506121 4.2726703 -1.2220938 -3.640335 -3.8753362 -1.8139979 7.9845133 -4.1627607 4.1925344 -4.418099 3.4414363 -2.9575279 -5.5626745 -0.57361275 5.5788155 0.25785267 -0.93831646 -1.7470999 3.8377774 1.3588942 -6.2228 3.3174903 -1.3446034 -0.6997257 9.686146 -1.3895938 -1.186142 -2.5675936 -4.3318763 -3.2670002 1.4188008 -2.4175575 0.8698226 -2.310315 3.6587334 -7.9395804 2.3397593 0.8749099 -0.10670132 1.2304907 -0.5709526 -0.98064595 4.895619 0.7312895 -2.8056874 8.723595 4.121663 3.255969 6.493762 2.6308334 -3.0358138 2.60066 -1.5936022 0.8009759 4.7149734 -6.6109476 -4.956496 -2.6665049 -3.77959 1.9175866 5.65592 -7.9255886 2.1244204 -2.1618953 0.39043036 6.967042 0.84357214 -1.3312709 -0.91937405 2.48882 -1.6031761 0.39698124 0.006423546 2.492176 2.4203744 -6.5077753 -2.2331657 0.91453457 -2.0219011 -1.509652 5.5492334 0.48858973 -4.6141624 2.3833156 1.2249448 4.487602 6.3743305 -1.8661286 -5.07011 -0.8333324 5.6025567 -2.9596367 3.583007 -6.4272456 -1.5011151 -1.910647 -3.690787 2.0991347 -3.357157 -2.1578605 -0.16565202 4.1944833 2.234763 2.2460551 3.055874 -1.7933115 4.02547 9.434341 9.257908 -6.3873086 2.2001693 7.191865 -2.1765246 -0.015066208 -7.8107157 -6.4079666 -5.279029 4.91398 1.7270644 0.7187421 3.8718348 -2.1079855 0.85105324 -3.8346276 3.7267396 2.30064 3.891415 -3.4045508 3.3425028 -4.3897676 1.4466926 6.0711956 0.66777 2.1263804	Isotianil is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3,4-dichloro-1,2-thiazole-5-carboxylic acid with o-cyanoaniline. It is a fungicide used for the control of rice blast. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, a nitrile, an organochlorine compound, an anilide fungicide and a member of 1,2-thiazoles.
91860203	-5.359861 10.955789 6.2014904 -5.8872633 -2.158522 -24.870554 0.06629053 -0.15499312 8.991219 4.5591197 4.1932354 -8.256174 -10.521884 5.407506 3.554921 -2.7296617 4.018669 -9.9168825 -28.402746 13.206662 -9.818749 -17.842518 -11.975566 -8.201046 -9.501182 2.740316 5.115766 8.000088 1.1153588 -10.115782 4.648205 -5.923861 0.92144966 10.879817 18.985746 4.185088 -6.458175 12.672836 1.3963513 2.406981 -10.621659 2.5552595 -3.3311758 -0.8849673 -5.6165204 -0.21368104 -1.1399201 10.473034 -2.075442 24.870369 10.639761 -1.595387 11.259727 2.8545687 17.218607 -0.5812693 -0.11952627 12.163598 -4.716399 -4.81326 3.6940732 -10.544567 7.035866 8.702015 -8.562288 1.8305026 8.410655 3.2340295 -1.4481521 -5.931842 0.8466671 8.064082 -12.85925 3.6353707 -3.9692533 -5.8975663 -19.082434 11.510232 -0.33773327 4.861056 -13.613262 -8.611714 -5.5958376 5.6550636 8.318254 -5.9207807 10.955978 5.700652 14.181997 -2.3614593 -1.9627703 -2.2746089 -1.006015 5.4767427 -0.60255706 -0.9708172 7.580691 4.872553 -1.8390756 -2.3333385 12.347586 -0.094656445 -15.127462 -4.362542 6.9135776 0.24778225 -5.413625 5.4154572 1.5412076 6.1485715 -9.465392 1.6117085 -0.29641068 -3.0173485 16.08691 -11.340539 -6.44857 8.805036 10.836833 10.99088 10.23305 5.882084 -14.367659 -2.9846883 7.768844 -20.732817 20.046633 14.474844 -13.261568 9.171623 2.9561331 7.769493 -15.993302 19.282137 23.689236 2.2397552 2.3260942 -3.8278024 24.490435 12.619052 -10.402133 -1.7311858 4.5983276 8.382426 27.188976 -15.016425 -7.473801 19.166805 -14.836034 2.0838137 8.689446 4.32176 -15.015113 6.7748604 1.8528692 5.453017 19.980354 12.7797 24.269396 -6.1901083 -21.680914 0.04876733 -10.1021185 -4.8508754 7.134 -2.585426 31.58964 7.4848747 -12.079738 3.8984003 7.712096 15.037884 9.508492 -3.3857725 -5.3880677 -0.27630603 21.21127 19.81525 -7.7239914 -9.43007 -10.088769 0.722019 -12.553407 4.2184668 3.3437436 -2.2719755 3.0247202 -6.5873957 6.706113 2.252093 9.808404 8.541613 2.8323567 3.9884622 1.579499 7.5474353 4.265454 3.2372897 3.1268406 1.3731179 0.06270015 -0.42160174 7.262425 14.952902 6.8745284 -1.8400576 -2.3168323 1.1594737 0.9950611 7.7639203 4.558239 -3.8842757 -7.4367075 -3.439612 -5.932586 11.327299 -5.056348 0.75160366 8.656183 -6.082719 -2.5512369 2.0260243 -1.820051 12.149339 -8.245646 -8.000736 -10.904455 6.496885 -0.09261148 9.444337 0.33382785 3.1801226 -0.9583232 0.89302754 0.769748 -0.9286953 10.931148 0.6053034 -17.451881 -6.5891256 -1.371959 -1.047447 1.0426247 -5.486016 12.877522 2.9542806 -1.296769 -7.5663595 -4.90242 0.86238194 6.802373 5.37223 -4.4872036 7.3404307 6.616671 4.115407 2.54914 -15.075458 -5.9014897 5.1975617 -4.4979925 -8.970039 3.0322132 -1.8888202 2.883069 -2.878909 8.100389 6.5734706 13.517128 -6.430253 1.0731924 -0.20493603 -1.1208744 1.4521248 19.3871 17.880344 -2.9384093 -8.504793 7.5681 6.8996053 -1.7817411 -0.4025113 3.320102 2.140264 15.6034155 -8.7758465 -6.5662208 -1.7903222 15.23 4.501426 9.734834 -6.8332143 21.627316 -7.603302 3.3123682 -20.31309 -5.556755 -2.79597 11.445229 5.561577	Beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcNAc-OH is a glycosyl alditol derivative consisting of D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and N-acetyl-D-glucosaminitol residues joined in sequence by (1->4) glycosidic bonds. It is a glycosyl alditol derivative, a member of acetamides, a glycoside and a glucosamine oligosaccharide. It derives from a N-acetyl-D-glucosaminitol.
25010763	-1.1181177 1.4673876 0.11101538 -1.7787585 1.4331498 -4.5334845 0.5060667 1.5027475 -4.058577 3.7504747 1.8056577 -5.188927 1.0144503 -0.43567657 1.2625647 -0.9397385 0.0028750896 -0.72547734 -6.0038834 2.478688 -4.8663535 -3.4242437 -2.157672 -7.336124 -1.3636949 5.6624007 0.291905 5.1465683 -1.7393036 -5.1240916 -1.621431 -1.0652863 -0.550638 5.7809815 4.0893087 2.6267643 -4.8787293 6.679679 0.7792002 5.427732 -1.4198835 -3.773778 -0.53198594 0.7419201 -4.4761643 0.8556271 0.18370631 0.5346841 -1.2411534 3.6630278 2.5663133 0.25030547 2.722402 3.425445 4.734453 -1.3285257 1.5638839 1.1339232 -0.23950307 -1.8621992 -2.844815 -5.1740804 3.0123281 7.0556116 -1.3488519 0.7235753 0.5620947 0.3011154 -0.8665853 -0.2794348 1.0661994 1.4803573 -4.507904 1.4449759 -2.0085866 -1.5048096 -1.412476 -0.23901498 1.0235027 0.26218832 -3.8785474 0.2551146 -1.0994624 3.9893239 1.9528934 -1.9444724 0.4770224 3.0110254 3.4709082 -0.07192738 0.5409348 2.8742976 1.1130513 1.4996791 -0.9966095 -0.20585468 -1.1448052 -1.5294105 2.123938 2.244777 1.9175507 1.8329978 -1.8438654 -0.49180976 -1.8136309 0.61730456 -1.0493772 2.7539208 -0.118255414 5.441492 -3.2022922 -0.03949242 -4.9296947 -0.92641675 -1.6780238 -1.9651418 0.51268005 2.837972 2.3055282 4.922169 3.2932673 2.7902942 -2.5977378 -1.2403376 1.4166746 -5.2070956 5.812136 4.184376 -1.6220872 2.302938 6.1877637 -1.7283497 -3.9485455 4.4763026 2.9003341 -0.34008205 0.05640637 0.41868412 7.640714 -0.40525317 -3.8767102 0.18891191 1.1155183 3.984121 5.809629 -5.5246506 -1.3998235 3.9113116 -4.059566 1.0922688 -0.14059639 -1.1016098 -4.132502 2.5614176 -1.527823 -1.0589699 3.6042404 3.1896155 5.745676 -1.1902959 -5.7298794 1.6114706 -2.926135 -3.5975895 1.907627 -1.3051466 4.94963 6.0262723 -2.4678593 2.2420783 -0.14113098 2.9384918 0.12540294 1.8291535 -0.009837457 -2.646153 8.0251875 4.1803994 -6.756665 -6.119982 2.7940376 -1.302027 -3.2292593 0.6319048 4.4594293 2.0495133 -3.6364834 0.16959748 2.9589078 3.323517 4.1465836 5.509999 0.16054523 -1.9699545 -1.2159455 1.2379119 1.1070595 2.0601203 2.4646883 -0.8230229 -3.0675344 -1.9602604 1.9108173 2.6777742 -0.9081824 -3.3939867 1.8638612 0.9356568 0.90661556 0.881152 -1.4013312 2.1733944 2.7320647 -2.3815515 4.2068696 0.8505132 -4.969367 0.4370751 4.053187 -1.5608689 -1.8777622 1.9104782 -2.4089174 3.4778984 -9.230054 -0.10599615 -1.5661129 1.2019422 -2.320728 2.7164998 1.3351463 2.336981 -4.2231717 -2.074354 1.0566506 1.7297205 3.3196187 -0.5656206 -0.87894624 0.2633906 0.0032057613 1.5311004 1.6327142 -1.1027951 0.049296714 -1.5178279 2.0748355 -2.3018441 -3.4635491 1.5095228 4.061504 -0.3338979 -1.2551273 3.9303699 -0.5616315 -1.0704864 4.297647 -4.739735 -1.5832804 0.011743866 1.9808333 -3.1193938 -1.7007674 -3.1139846 1.8700147 1.5766492 5.162279 -1.8137428 5.810158 -0.8238687 -2.1241863 -1.2145497 3.1268716 3.2696373 4.0633717 1.7241757 -1.9372263 -2.204914 0.9017941 -4.230688 -3.629972 -1.9156482 -1.0430121 0.20128372 4.3834176 1.0740842 1.5200759 -0.0909096 3.2688391 2.2715678 5.979536 -0.24340524 2.278635 -2.0427966 -0.42891264 -3.8908875 1.7339393 1.4969256 5.3618193 0.5742281	N,N-dihydroxytrihomomethionine is an N,N-dihydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position. It derives from a trihomomethionine. It is a conjugate acid of a N,N-dihydroxytrihomomethioninate.
533876	1.3075019 4.373047 -0.22812273 -1.0299754 2.7768557 -4.2125635 -0.13047111 3.9564633 -0.19663441 2.276439 2.1689918 -3.512283 -1.1630121 0.4390539 -1.1896855 -0.83498275 0.28469384 1.5223696 -6.3991184 2.2678802 -3.281937 -3.3521593 -3.5852344 -4.1997385 -2.7059438 2.7098496 -0.8102155 3.468239 -2.1168783 -1.8758777 0.10771427 -0.2883419 0.84420604 2.6567938 4.1243176 1.9898806 -1.4734643 5.9399853 -1.311626 0.7523583 -1.9816612 -1.5991683 -1.535939 -1.4499077 -5.615598 0.360045 0.2675823 0.9821528 -0.28437948 2.0825682 3.070593 0.23825866 2.3007517 2.1388617 2.7549133 -3.0618532 0.6723696 -0.90643305 -1.3844131 -3.8385193 -0.6082475 -3.4032946 3.5866692 5.835748 1.0542668 0.8735511 -0.2945993 -0.43727928 1.5458668 0.86031973 0.016350463 1.4376656 -4.070793 2.8534808 -0.3465578 0.7349147 -2.3657289 3.3589263 0.5533117 1.4550966 -2.4488726 -1.5833427 -0.6788214 1.7792747 -0.41632456 -0.4055639 3.437737 1.7399796 6.084901 -2.0525246 -0.76403964 1.8556771 1.6763631 -0.6939169 -1.7249309 -0.5985706 2.8322113 -1.5829746 3.269007 3.0935738 3.7512336 3.65376 -2.9629643 -0.8903174 -2.672087 0.0032040775 1.8580444 0.14208272 2.7646818 4.9029846 -3.6807451 0.6748434 -2.8959427 0.10528137 2.922315 -1.3648202 -0.34033722 0.0005506445 2.1350315 3.5823429 4.6209702 1.8697166 -7.555616 0.7390452 0.9667527 -5.4539165 4.9081454 4.5711694 -0.123642705 3.970458 4.8941073 -1.5701491 -2.5470884 4.0287223 5.335192 -0.7059661 3.702068 1.0404487 7.0461845 1.6762042 -1.691728 0.7846587 -0.061051935 2.8690395 6.0204115 -6.3091497 -2.9799037 7.8788075 -5.8634953 2.0060308 4.2305746 1.0073041 -3.7402387 0.43354073 -3.0085793 3.642069 5.6397676 5.724825 6.580837 -1.3657471 -3.860022 0.3317114 -5.5590425 -2.2592745 2.9955347 -1.3829414 5.685929 2.7223155 -2.777447 1.5243745 3.043742 4.1778884 1.9552387 -1.5652121 -1.0398228 -1.7013226 7.344794 2.3435163 -2.8917866 -4.1916137 -0.34057343 -0.03643876 -2.1648057 -1.1097759 4.4066076 2.2581313 1.501677 -1.1639799 1.7840055 1.7050127 2.9403512 5.443856 0.19724639 -1.1816812 -1.5913197 2.3747306 0.7847405 2.0586042 -0.25768065 -0.25901863 -4.774567 -2.0619767 3.8253717 2.6365702 1.988088 -1.218054 -0.6195688 0.89568067 0.65619737 2.5874643 -0.85712975 -0.32763052 0.460033 -3.057196 -0.28408077 0.7663249 -2.841246 1.206188 4.344113 -0.6395484 -2.4985948 0.23632485 -1.3019707 2.8607259 -6.05069 -2.2218308 -3.0814328 0.13045523 -1.9786055 1.4456123 -0.49902737 2.1591096 -3.0177283 0.08064346 -1.1527576 0.4191685 5.2713585 -0.5662979 -1.4915692 -0.11455214 0.22318187 -0.25795385 1.082827 -0.7133771 3.584824 0.06502824 -0.1912661 -1.4960264 0.34377873 1.6036762 2.4680676 -0.22449017 0.07768072 0.9770699 0.2788473 -0.006792262 0.92164683 -6.3095 -1.9557674 -0.71114796 0.062113374 -2.2799175 -0.09509747 -1.6176045 4.2999935 -1.5560604 2.1260529 -2.33117 1.7888726 -2.0445895 -2.1849754 1.0721632 2.4611874 -2.7227423 3.0215225 5.434024 -2.0254903 -5.5288305 1.2574998 -0.3582532 0.79375046 -3.3736768 -2.7562892 -1.933693 3.5945692 -2.4825504 1.6723222 -0.23551944 2.0945811 0.30546838 2.8716242 -1.5317773 2.368585 -0.9240625 1.6909373 -3.248492 -0.19262487 1.3944445 2.2514653 3.4488645	6-aminohexyl phosphate is a monoalkyl phosphate in which the alkyl group is specified as 6-aminohexyl. It is a monoalkyl phosphate and a primary amino compound.
5459820	2.2353292 7.0701747 2.8261752 -2.5936089 -1.8650502 -7.63718 -1.6661363 3.065057 0.23486039 2.7459905 5.425591 -4.2210393 -1.3684028 0.6020738 -0.51881826 -1.7538549 -0.26793784 -0.020177335 -7.495784 2.965362 -5.558282 -5.8236165 -3.9719682 -3.6235924 -4.7166004 1.9069146 1.1472385 3.503485 -2.8978047 -4.419988 -1.2943723 -2.81922 -0.83438325 2.9501483 4.711909 4.308811 -0.68103814 4.516941 -2.3391252 2.703301 -4.07406 -0.35375193 -1.0721993 -2.7288277 -3.1080546 2.8082511 1.9325445 0.9493855 -2.5893831 1.5375844 6.3789797 -0.011596242 2.6651752 2.0837553 4.5145345 -0.99468535 1.0008062 0.44612065 -2.9673564 -2.4390125 0.7513413 -4.1152215 2.6078715 4.0119715 -0.17174354 0.89135396 3.2073371 -0.028112799 1.0060453 0.45906162 1.0921867 4.1371756 -3.573876 0.7474153 -1.9411304 -0.3181196 -4.2891116 1.4297764 0.5829818 1.8651813 -2.414225 -4.202785 -0.80069846 0.103180245 0.7681096 -2.6662169 4.886814 3.9108548 5.3054914 0.12889728 -0.540184 -1.3784394 1.002564 0.26955035 -1.0778482 3.658605 3.8977094 -0.31776643 -0.07947033 0.70975196 4.368714 1.7007335 -3.9135017 -3.5285168 -2.1683 -3.2526755 -2.4287324 1.2813987 1.6193148 3.2591808 -2.745341 -3.5291247 -2.1613457 0.21195455 5.0025697 0.20061225 -2.337943 -0.2512801 2.8945897 2.2901852 4.1301923 0.83560586 -7.9181423 0.029405117 1.3450972 -3.8160682 5.271773 6.71209 -0.47169214 2.9832673 3.1267102 1.7299583 -4.6241627 3.3853931 5.8753066 0.044441186 2.4739215 -0.07690665 8.203346 0.828724 -1.2306567 -0.7059494 -0.8174996 3.76007 6.695133 -7.1585684 -0.08652088 5.4515157 -1.7175517 1.2892792 2.2957697 1.6513829 -6.0924892 -1.262846 1.5724783 2.4445024 5.200985 5.2200847 4.955764 -0.92004204 -4.2242184 1.7666911 -2.9932942 -3.2606838 1.4283048 -2.3240352 6.3649526 0.29629275 -4.6117616 1.9687325 1.5758274 5.1284356 2.6389542 -2.447418 -2.5373778 -0.84209037 7.698088 5.5552015 0.95087504 -4.6110334 -1.5236444 -0.007824823 -4.5332127 0.69465286 1.1004457 -0.41918677 1.2014829 0.114204615 2.8078425 1.7158111 1.818182 6.162597 1.2961198 -0.94700867 -1.3826559 1.4092993 3.3643458 0.9242078 -2.7937665 -1.074736 -3.8603034 -0.0626507 3.8383343 3.7975426 3.251354 0.59079325 -0.024904609 1.6546072 3.475298 3.5830288 1.9986639 -1.482077 -0.9047088 -0.1456725 -1.1026027 0.9223182 -1.7410381 1.4327266 6.234738 -0.37410784 -1.997514 0.23487446 -1.1876614 3.110006 -5.017199 -2.2515843 -1.3324871 1.6595649 -2.9120476 1.5500865 0.27044958 3.1837456 -1.8673172 0.033668377 1.8962278 -2.764218 3.5002341 -2.1037471 -2.2760565 -2.140982 1.0665954 0.061504714 0.44600263 -2.33395 5.96548 -0.050402135 -2.3091552 0.5422082 0.37350985 1.4416915 3.6306994 0.7878038 0.294162 1.3076427 0.32531893 -0.55800927 0.8670805 -3.70737 -0.62141573 1.1137944 1.448337 -2.8639476 1.1463385 -1.4892374 2.1816397 -0.2811748 1.1811929 -0.43923742 3.0753431 -4.4394827 0.88182825 1.7889019 0.22018504 -1.853765 6.904156 5.926045 -0.14977254 -6.14521 0.41530445 1.5554239 1.2793694 -1.0383881 -2.3010886 -0.11789979 5.10185 -2.474078 -0.66203356 -0.3376875 3.1214757 1.02119 4.7716203 -0.126628 4.5319123 -4.2007184 0.44750112 -3.978839 -2.9207075 1.9651016 3.9293795 3.5790424	D-xylulose 5-phosphate(2-) is an organophosphate oxoanion that is the dianion of D-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-xylulose 5-phosphate.
5599	-2.1100216 3.460558 -1.5558742 -0.45629585 1.2082294 -5.654304 -4.275088 2.6258001 -4.2091312 2.8293529 1.8778275 -3.7045124 1.5215105 2.4555297 3.122682 -1.7860987 2.2269397 1.6432885 -6.6000533 3.484863 -3.1797676 -1.7603059 -0.43509746 -5.3911924 0.48209423 0.2256378 0.5885538 4.375528 -2.324236 -4.0571237 -3.0105386 -1.5302887 2.3957863 1.7462759 0.5397282 3.1098356 1.3880148 3.396361 -0.569483 3.005556 -1.9799775 1.097005 0.8982366 -1.5240792 -2.9522636 -0.814695 3.824718 -0.9061829 -1.7954856 2.3357773 3.7385087 0.8125125 2.9734879 2.1035392 -0.6787597 -1.820144 -1.9648762 -4.3098617 -2.7918882 -0.8428048 -0.70201963 0.018648148 0.31548467 0.29412407 -3.1804924 2.2128603 -1.7088879 0.63803756 -0.39415467 1.3053854 0.66562796 4.438982 -2.547635 -0.5146211 -1.365869 -1.0826948 -3.4701595 1.1326844 2.9711463 6.2715635 1.5407745 -2.0725574 -0.25037503 1.8570755 -1.0928694 -0.9194037 1.5393441 -0.24089344 2.092542 -0.12716925 -0.34673816 -1.3624014 -0.093554646 1.8317493 0.25779596 0.7789606 -1.1415042 -1.796693 -5.8508415 -1.085808 -2.0543437 -1.6659122 -4.5199943 -2.9799197 3.2387683 -0.88780403 1.592972 -3.2177196 0.35062757 2.4365578 0.2659404 -3.975814 -4.3719263 -1.2448072 4.15248 -3.409549 5.66863 2.190014 -0.11648512 5.6727943 1.4473156 -1.9597256 -3.3419695 -0.08459075 3.9461951 -4.2025547 3.8814359 4.1253896 1.2184299 3.239834 6.720985 -0.9012198 -5.8237257 3.0911367 5.215985 1.4213167 -2.0915341 -4.5533934 3.3261364 5.28354 -3.2803104 -0.14707002 0.40245146 4.474961 7.463015 -5.0843143 -1.2525548 0.9776198 -4.997194 3.0818832 5.0684314 -1.5167236 -7.9641976 0.24636793 -0.68788046 -0.48391327 4.883427 -0.0583195 2.6418042 -5.5254245 -2.4351704 0.5063199 -1.5991232 -3.8244078 3.4038992 -4.242964 5.9116554 2.891741 -1.8718857 -1.0218049 -2.4399896 -0.48150665 4.432617 -0.88755673 2.7886243 -1.8441257 2.9800735 1.0630655 -3.4253943 -2.9487956 8.586269 -1.898653 -2.9864724 -1.03282 4.8563743 -0.5308222 -5.8144946 1.9521266 -1.5387491 0.08506355 7.603495 0.24674581 0.14965038 -1.2704276 -4.767293 0.6264261 3.8970454 0.23921014 -0.8424933 -1.6757119 -0.23767778 -7.394181 1.9337337 1.3079921 -0.7910919 0.55019 2.2331011 -0.984012 4.6579065 3.204262 -1.09853 6.4093504 2.1074433 -0.6237145 6.522414 0.3381005 -3.7907245 0.9451304 -0.13997191 -2.519541 0.9793431 -2.8436594 -3.819323 -1.1025788 -6.8183885 1.4994042 1.852341 -0.816066 1.0878496 -1.295402 0.54004085 4.3376875 -0.38602114 -0.87745255 -1.3083682 -0.23671669 0.071051985 -0.20552392 -0.11153491 -0.6256021 2.3150756 -3.0052044 -3.0698574 -0.1946747 -0.58107674 -3.283375 1.6148716 0.7251736 -2.6125414 3.032473 3.7613173 3.6062331 0.7679855 0.32697147 -3.9749837 0.49378282 3.2919674 -5.1855664 1.1779883 -4.3280907 -0.38136128 -3.7452176 -3.8329892 0.96762145 -4.56009 -0.23043287 0.7826927 0.99544966 0.6282966 0.8567171 -0.111406624 0.087006316 1.5969481 6.8947124 6.2381077 -2.5168579 1.7612543 2.113483 -2.0337589 -1.8679454 -3.104533 -4.13561 -2.879085 2.2270412 1.7796788 -3.7137077 3.108303 0.17596781 3.6926537 -1.1333325 3.629422 0.22317043 3.6378286 -2.5585587 0.75206625 -1.8309747 1.392178 1.1375356 3.5466197 3.1212327	2-imino-3-(indol-3-yl)propanoic acid is a dehydroamino acid that is tryptophan in which the amino group has been oxidised to the corresponding imine. It has a role as a bacterial metabolite. It is a dehydroamino acid, a ketimine, a tryptophan derivative and a member of indoles. It is a conjugate acid of a 2-imino-3-(indol-3-yl)propanoate. It is a tautomer of an alpha,beta-didehydrotryptophan and a 2-iminio-3-(indol-3-yl)propanoate.
46224547	0.6809771 11.269976 -6.8299456 -3.4127846 -9.71333 -2.0987718 -7.5392103 4.7119503 -1.3119805 2.4225674 4.931301 -10.7097645 9.470286 25.19435 0.44708985 -7.793643 11.239081 3.4095733 -17.424803 3.8327763 -6.33093 -7.855727 -4.552468 -13.347375 -7.2989297 1.0771003 3.4564118 14.233763 -7.3287873 -8.27492 -6.0456595 -4.9302187 4.939672 10.73173 11.669997 9.372253 1.2803321 7.2590775 -2.678603 2.5518045 3.5353155 -6.450329 0.7515941 -12.807878 -6.9994264 -2.6526155 2.9162078 -0.42880243 3.0510714 1.5706125 11.075513 -4.6167517 8.065103 14.231777 1.1364443 -1.4718156 -1.6154994 -9.07434 -3.8301167 0.59797657 -1.592433 0.016835924 -5.884964 12.004691 -0.43996125 1.4208208 1.8113056 9.329893 5.91282 -7.1756024 8.692965 6.1571245 -13.655415 -10.479631 -3.4008818 -4.8032064 -12.655372 14.489288 16.223372 14.275025 2.8927176 -10.818248 7.6713867 10.962252 -0.80102444 1.3284532 1.9344536 -0.21388914 9.210139 -10.230619 -8.6320715 4.6774535 7.6624875 -1.6750776 -7.7355723 8.344968 3.1708097 2.0143583 -3.139133 0.39113232 5.415685 -15.400093 -15.815774 -6.326311 1.8744694 3.5465846 7.713186 -6.749758 2.9572728 3.954943 -3.7878284 -2.5545197 -16.548948 -9.789519 4.0350933 -4.4025345 3.9649436 -4.630349 6.3162827 13.806168 11.335123 -3.7685835 -10.958148 -6.7757735 11.124431 -19.014027 16.827997 0.19475888 1.2658787 10.57453 12.826264 -11.51833 -15.953318 0.38078955 21.420994 1.6868899 4.501487 -0.5026011 18.840935 16.411465 -4.7101746 -4.7002115 -2.4637787 12.670444 12.550016 -9.59462 -3.2225127 8.961019 -12.008072 1.0626738 1.2971094 -0.33978996 -36.57518 2.3156822 -0.5901614 -8.885873 10.759899 9.808722 9.110607 -14.628859 -7.941179 12.104087 -7.822319 -8.747017 8.753725 -5.240786 7.2035913 12.516391 -1.5401592 0.3118149 -5.25888 5.9420977 6.024558 -4.117741 0.5973332 -4.661932 9.32659 5.2016087 4.872471 6.306646 7.0944915 -3.1143377 -7.0340495 -8.816125 9.281752 -14.335455 -16.940044 9.5667925 7.0984583 0.95648074 17.460112 14.509243 -0.31846032 -4.8246274 -6.126175 4.536148 6.5767756 -5.0420046 3.125814 -0.8460503 -2.638906 -8.560825 6.823637 7.305754 -4.843901 0.956286 2.0655196 -11.983005 9.414262 0.9295799 2.6518953 14.72099 11.182839 -2.4024224 12.869045 -3.169001 3.7181542 0.03144586 1.942287 0.22679853 1.7689404 -10.110146 -9.591126 3.9253407 -21.397245 -4.2173357 9.266473 -11.970818 -0.33393505 -10.116261 1.713574 7.9398985 6.722454 -11.548232 4.6007648 -3.5455024 8.803219 -3.6326256 4.3079934 -1.9577608 6.205397 -9.140318 -6.354077 -6.227994 -0.21449143 -3.9437509 5.3291006 4.249409 -0.65013945 3.2760398 12.341368 6.599745 -1.5832628 3.835166 -1.0535008 0.4780339 15.160158 -10.308312 -3.7143996 -13.230068 2.2697465 -10.591599 -12.78428 0.28482923 -16.076849 9.309456 4.6569095 -0.84476846 4.475849 3.360119 -3.6846118 -0.3962607 9.085881 13.13033 -0.02616033 -5.1102376 7.950872 12.913266 -0.35623583 -11.59807 -20.647305 -3.9778502 -12.365902 3.884644 8.249564 -5.3055124 -2.6146696 0.35425073 13.387683 -1.99134 3.746788 3.6787443 13.337279 -2.9296691 1.7655786 -4.5746408 5.5551267 2.3644466 0.72556555 5.480851	(3Z)-phycoerythrobilin(2-) is dicarboxylate anion of (3Z)-phycocyanobilin. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a (3Z)-phycoerythrobilin.
6857344	-2.0345411 5.689485 -0.40800455 0.028428713 -1.7692748 -15.799941 0.1945881 0.6124588 8.772861 3.4511352 -2.4787886 -4.0264363 -5.98375 5.4182262 3.9486184 -1.3053463 4.11861 -5.2201667 -15.529346 9.235266 -4.969919 -11.689952 -6.6107035 -4.9015346 -5.332608 1.9812022 2.0287423 4.0369587 0.3690006 -3.962815 0.84878916 -1.1605326 3.2533514 7.322359 10.908095 2.0710373 -1.8375366 6.462072 1.6177881 2.5654175 -8.488127 4.4479365 -0.009982007 -0.16998242 -1.0924639 -0.85840964 -0.16218719 2.2043319 -2.8901865 13.553865 6.7358847 -1.586273 7.0972266 1.7833656 10.241236 1.9024534 -4.1731324 5.3414745 -1.9261324 -0.6956753 4.022118 -6.765798 -0.81438905 5.098963 -6.2745495 1.1681856 3.6085095 5.7828627 -1.0582095 -4.105146 2.5674272 3.1247413 -6.9210687 1.3453462 -0.3383435 -6.635103 -11.730246 8.233274 2.117503 4.7277794 -5.249812 -6.2341437 -1.8706018 2.9895937 4.4977293 -3.3329325 3.447266 2.2121277 5.484899 -2.2328136 -0.3988724 -0.7189726 -1.5065562 3.6370158 -1.2554919 -3.4210467 5.370276 1.326874 -2.0469115 -3.5383844 5.370374 -3.1372128 -10.345651 -0.42276976 7.5985093 2.1740196 -1.8503625 0.18302912 -0.40868545 0.5934734 -4.340756 3.9021685 2.092918 -1.7102946 9.1725645 -7.0638824 -1.3146185 4.831889 7.948448 6.6211123 6.8787127 0.85972214 -7.688075 -5.2246146 4.6833463 -11.912609 11.817827 6.3125377 -9.942479 4.8844924 1.748821 4.5261536 -8.895486 9.951892 16.733782 4.2367573 3.2136786 -2.3600175 11.769544 10.28457 -5.099965 -0.84793913 1.9194064 2.736235 15.550762 -7.185935 -5.62577 8.691917 -7.797913 1.7788008 6.711692 0.28043577 -7.0572577 2.1742804 1.2083929 3.5539308 14.724223 4.6655273 11.307257 -3.6782217 -13.347541 1.093549 -4.3733463 0.3061008 3.7711482 -3.3633175 20.50497 5.168309 -9.4464445 -2.1784432 5.6221704 7.0020227 7.124754 -0.19511274 -1.5149642 1.363871 8.694191 9.169733 -2.2143924 0.4914323 -4.7451835 0.32286802 -9.947493 -0.91611797 1.4971111 -2.877904 -0.3131767 -4.7405334 2.6258214 -0.30134678 5.65093 3.255 2.808361 5.303528 -0.6313617 3.9495187 3.7505307 0.79111934 1.5378723 0.80235505 -1.0419159 -2.1832883 3.249116 10.3292265 2.095034 0.010349549 1.165205 -0.2366505 2.2918801 6.6672482 1.6452959 0.058004066 -4.6410375 -2.6997538 -0.8228188 4.8230486 -3.2363997 -1.3827118 4.0830283 -5.944125 -2.4031053 -2.2862744 -3.329183 7.56074 -3.8134756 -7.681027 -6.198506 3.519208 2.6748128 1.7932985 2.2839885 4.484567 2.2975435 0.8522836 -1.5282692 0.70598954 6.8659344 -0.38950244 -8.514279 -4.622611 -4.4045467 -2.9635985 -3.6513684 1.2243978 5.070028 -1.1320071 1.8035569 -3.4256468 -3.5000882 -4.1164093 4.285493 3.153055 -5.830832 5.2048874 4.1727777 5.7631407 2.4737685 -10.944276 -2.2380483 3.5551772 -5.8658185 -3.9921844 0.7256787 -0.54327285 -2.1258833 -2.8734741 5.596202 2.2516098 5.609763 -0.24693346 1.077116 1.0453993 0.84211385 3.5829976 9.51237 7.8165393 -0.64326423 -3.023265 3.337594 3.954085 -2.0126562 -1.426765 3.3831499 0.9634559 7.1171613 -7.3630886 -4.3237305 -2.4589164 7.604885 3.186396 3.4514573 -6.105783 12.344089 -1.2945967 0.5549846 -11.63186 0.80395734 -5.5177913 6.409357 4.111099	4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid is a D-galacturonic acid having a 4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid moiety attached at the 4-position. It is a conjugate acid of a 4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-).
6857677	0.43115968 0.6255156 -0.69885457 0.3034011 -1.4480122 0.47235543 -0.20572487 0.24581608 -0.27262563 0.83530945 0.9206551 -0.31889543 0.95657825 -0.4879437 -0.0085516125 -1.2603765 0.20727772 -0.13578457 -1.6418402 0.6263572 -0.2800749 0.12525167 -0.8493967 -0.40036148 -1.0705471 -0.12717658 -0.5163176 0.3534519 -0.54817986 -1.9456677 -1.0213991 -0.07210992 0.13793355 1.0591806 0.7900687 -0.34956926 -0.1305654 0.19952843 1.1209254 -0.14040163 -0.57462263 -0.3860643 0.3759911 -0.2739952 -0.7189795 0.13002397 0.87104416 -0.7719823 -1.3717762 -0.8733202 1.379936 0.0026232116 0.41047427 1.0084186 0.14570914 0.39797994 -0.1067125 -0.79740936 -0.1959311 -0.07657443 0.13613881 -0.0068184957 -0.29398224 0.50837135 -0.48398814 0.9191154 0.8128222 -0.20787604 0.059058048 -0.03997662 0.33050853 0.47742003 -0.60895526 -0.17114478 -0.9549801 -0.064933196 -0.7057775 0.08865202 0.53711575 1.0367743 -0.31223425 -0.6859667 -0.3745662 1.6710854 -0.6731107 -0.5830447 0.31531313 0.043639332 1.0049967 -0.11946217 -0.1172 -0.62935734 -0.5516499 -0.00668747 -0.32598928 0.26224756 1.2970023 -1.0191405 -0.35133716 0.4710547 0.50043535 0.12435763 -0.37587798 -0.0058126226 -0.41709727 0.19096112 0.46317977 -0.63211733 -0.45061642 0.7332976 -0.7359983 0.40769905 0.11683378 -0.21173689 -0.06166771 1.017133 -0.21835873 -0.4328078 0.39032435 0.42022598 0.11298168 -0.9422388 -0.53014666 -0.26539803 -0.03732483 -0.3369289 0.55658484 0.77567375 0.5781858 0.4320856 0.72312415 -1.1411021 -0.5018164 -0.048610218 0.13006957 -0.33799908 0.86596835 -0.67570096 0.44682813 0.06950483 0.49006772 0.71878403 0.83584565 0.29475933 1.1069767 -0.19605322 -1.3802837 1.2269088 0.14684671 -0.5050796 0.3428561 -0.5310696 0.21269013 -0.17722891 0.31879646 0.43100208 -0.25353602 0.4510889 -0.5159427 0.5253746 -0.011240192 0.26624358 -0.4345945 0.9067433 0.0896087 -1.712086 1.0359515 0.63740665 -0.7288513 0.1729969 -0.18950927 0.036195204 0.44096193 -0.29293525 0.8418324 -0.44309604 0.78436023 0.050905205 0.10066849 -0.43795186 0.042246222 0.62845397 0.023533585 -0.21880159 -0.35946646 0.8145143 -1.0329239 0.60342324 0.4844751 0.56425834 1.3666923 0.97523475 -0.03269768 -0.20447567 -0.24196103 -0.0050585754 0.520243 0.36569047 0.8915456 -0.39242154 -0.13607635 -0.56012034 0.85452294 0.62165326 0.38674188 -0.13853572 -0.26019782 -0.3694908 0.35381734 0.28955466 -0.52332336 1.0925759 0.49018133 -0.060917906 1.413514 -0.15846999 -0.55593485 0.7997797 0.54233587 1.1742216 0.80913335 -0.9312912 -0.002056241 0.020258352 -0.9953134 0.08047633 0.25218064 -1.0252656 -0.2408362 0.4261486 0.09478169 1.3324614 0.1508243 0.42225713 0.13701022 0.3207188 -0.26343808 0.43010253 0.3572656 -0.2458594 0.74631816 -1.6158651 -0.5665743 0.27197784 -0.79327166 -0.32805216 1.2186528 -0.03828521 -0.9023649 0.10862817 -0.017806578 -0.28344852 1.2356396 0.6160675 0.05031932 0.5567924 0.25258183 -0.6695493 0.18859117 -0.8764081 0.123121575 0.45508146 -0.7949833 -0.11751023 0.06753793 -0.7946068 0.044606045 0.03996128 0.93405163 -0.2965005 -0.38590837 0.3364821 0.4683438 1.6064913 1.0096565 -0.7612345 0.8048151 1.0173872 0.19921683 -0.59827924 -0.2980609 -1.2046305 -1.2301371 0.25246033 1.3924029 -0.452472 -0.48725104 -0.010280684 0.15950221 0.7443384 1.1574253 0.12061213 1.0100406 -0.2383911 0.8396193 -0.20764913 0.16401424 0.68227196 0.20618811 -0.09156451	Oxidooxomethyl is an organic radical anion obtained from carbon dioxide. It is a metabolite of carbon tetrachloride. It has a role as a xenobiotic metabolite. It is a carbon oxide and an organic radical anion.
118753624	-16.908113 6.440501 -20.712147 5.430049 -20.614592 -19.238455 -5.1615453 -5.3064194 -0.01225616 5.719384 0.76426846 -35.893383 -5.6031795 26.872208 -10.379484 -2.8714767 8.374202 3.4065254 -30.786865 9.613424 -21.106815 -8.609513 -14.047716 -13.140654 -14.2467165 0.7121593 0.9373529 31.952332 -14.043827 -18.853437 5.1892943 -19.969582 -3.2412925 22.569765 29.157936 7.5146093 -8.180608 -9.499691 -22.467173 4.553131 8.707527 1.2805029 -9.053664 -10.302312 -25.462273 -15.487703 9.741007 11.954863 17.340487 14.389764 14.677838 -6.6379437 9.99918 11.288372 -6.453743 -5.5777693 3.074508 -3.0694578 -9.993079 -12.610834 -3.3573399 -10.180244 3.0918787 27.76125 -9.447456 -4.7967744 24.78943 24.21434 1.2440495 -1.1906732 -5.788659 12.669389 -22.194323 -13.701024 6.6027575 -15.522426 -21.45598 30.544146 20.858986 26.97961 0.8544896 -3.9747796 -1.5908965 31.35662 3.4342976 -5.4132953 15.705757 -5.2766085 39.73004 -27.890635 -8.694312 -6.262242 6.772097 1.2447572 -17.488598 31.390158 -0.66474533 14.907492 -3.244718 3.0788186 -3.678946 -13.538591 -24.604279 5.560892 16.876593 1.8843997 1.166793 -4.1602755 -13.946694 29.114645 -9.829144 -20.934097 -31.183199 -14.261685 22.030521 -4.2833967 5.127288 11.831546 17.99443 22.267834 2.5158217 0.17342773 -16.189116 6.707067 18.389612 -30.391914 43.007694 22.026033 -0.59840655 23.740698 30.738287 -17.33276 -28.934662 15.527929 31.540033 -2.6237798 15.660157 15.311706 22.802176 21.382797 -11.794884 -10.223378 -9.002574 14.939392 30.08514 -11.100688 -11.294893 22.02679 -16.528526 -9.929064 1.9732207 -12.249455 -56.86836 11.1420555 0.5602361 -18.893517 18.959257 13.890704 19.97454 -19.501785 -15.314844 11.876887 -38.39126 -14.382688 3.0931594 -13.638884 34.7356 24.377478 -14.977591 -17.905212 -6.2060065 30.637274 18.37468 -0.16041934 -10.92488 -21.029047 14.469285 38.926796 -20.334845 -2.6443975 1.7353755 3.1943445 -10.728269 -13.02896 20.092627 -18.97857 -4.0269446 27.38435 13.601388 12.771144 17.588787 18.334888 9.134867 -9.003801 1.6802034 8.005795 6.4454627 6.2012277 4.342062 12.102409 7.6363864 -15.760055 8.72604 17.309216 5.327623 10.971904 12.387744 -23.076965 2.019913 -1.9256835 18.68496 -5.7105474 6.1435647 5.1912637 4.439727 13.7583 8.901054 0.40823638 -12.7991495 -2.9764082 9.519541 -31.945625 -10.145974 -3.3435774 -37.296005 -9.591488 -4.4938574 -10.562669 -16.675156 3.011975 10.409624 11.310384 2.9146748 -3.7043633 11.520029 -8.175394 14.300403 -2.3131263 -2.2146237 -8.904649 -9.102034 -12.948162 -3.0607285 -0.5478746 4.755609 -4.0029035 1.286965 -0.8610491 -9.270293 -2.761784 33.206062 17.456516 -6.566734 8.280175 -12.817726 5.974182 13.561788 -11.559374 -4.176223 -0.40539402 -1.7238443 -11.3745985 -30.250378 -1.7924061 -12.955764 8.465684 5.9098577 4.9424314 15.952116 9.219794 8.5058975 -32.003166 -14.919889 17.568895 19.913347 -6.6714063 8.700144 9.367832 -9.682782 -25.169395 -41.962914 4.1831203 -20.106682 20.016 23.84329 -8.581345 -14.732331 6.8252525 26.595816 8.182305 4.8377166 -8.752545 39.37418 -23.758694 -5.8829613 -27.406076 1.0361011 -2.0209637 -6.15933 10.517377	Cyclosporin A metabolite M25 is a cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol, while residue 4, N-methylleucine, has undergone N-demethylation. It has a role as a drug metabolite. It is a cyclosporin A derivative and a primary allylic alcohol. It derives from a cyclosporin A metabolite M17 and a cyclosporin A metabolite M21.
70678804	-0.9385265 22.914352 2.5045712 -22.967356 -9.171321 -38.4237 -4.97768 11.5986595 8.866391 23.001251 17.47466 -18.1891 -1.8991371 18.472763 14.705942 -19.587114 17.105167 -8.690071 -66.02979 5.336913 -12.242642 -36.293114 -27.535883 -28.974014 -24.886154 3.0086198 9.696502 47.83613 -9.74413 -25.10628 0.746767 -6.616482 7.5942073 19.060183 50.586784 11.665785 -7.2330904 28.89702 0.6099074 -0.11902266 -5.725937 -2.677855 -4.496796 -19.096079 -25.69683 6.6901274 -0.5371572 14.118843 -6.2543693 40.55995 31.798616 -13.484496 35.133152 20.973734 36.8055 -8.11267 -11.016154 8.491129 -11.50074 -19.520153 17.79464 -27.23211 6.2285056 36.338486 -17.524092 8.60911 17.023718 -2.789663 20.546041 -12.481545 11.459448 18.835867 -43.10426 12.488987 -8.372749 -5.7429204 -42.303967 23.875736 8.946153 -5.2622957 -31.77048 -11.049265 -13.872156 13.333581 13.143407 -4.6495404 19.932602 1.4361643 31.479286 -10.802247 -5.5208097 6.1881857 20.744148 6.7706447 -6.38534 -4.6335883 27.128887 3.9289346 12.398643 -7.6969514 25.564005 -1.1216587 -36.63473 -12.78387 0.72595173 15.015578 -4.974327 -1.5276978 16.170868 20.582964 -22.147032 11.370754 -21.88731 -5.922949 18.19183 -20.5803 -19.658121 14.627023 30.304108 37.1957 36.35595 9.542442 -2.796105 4.954157 14.019109 -67.15821 47.008694 37.415665 -22.92794 33.371655 14.787777 0.8743264 -41.964348 39.215588 55.005592 -0.024050184 7.1644225 3.34129 67.56778 40.678307 -27.790697 -1.6580281 1.2892148 24.665876 48.714355 -66.77966 -14.896697 36.535183 -51.705585 6.817078 1.0812278 7.467074 -51.33134 19.906637 10.05278 4.946313 42.540604 46.30629 65.70104 -22.513866 -59.45054 11.538677 -21.766638 -22.673763 17.008368 -7.460043 46.044014 33.899075 -34.44321 7.7302938 23.272554 42.405643 8.405446 3.8925068 -20.348969 -7.9539294 51.29836 41.057606 -16.501032 -18.786442 -16.313366 3.3035054 -33.450397 -1.0055144 21.919106 2.2853577 -5.1114283 -8.077306 8.425751 5.7238517 11.702798 41.658043 14.105234 0.31236938 3.0087156 13.245339 21.950775 3.7257094 6.7769485 13.557983 -4.403292 -0.62576187 22.085756 35.51639 8.756868 -5.8303185 2.0666127 -8.7365465 7.594417 14.957941 -10.330235 2.737251 -11.73403 -26.047522 -0.1897473 6.1863937 3.617484 -0.6286232 30.574291 -12.070723 -4.760035 19.495995 -17.37922 26.263819 -38.68786 -1.8173918 -23.462587 11.635941 3.2833622 14.984924 2.9524982 11.790136 -6.8615193 -13.575239 7.828859 3.0113473 28.226585 -13.936528 -32.699184 -29.401085 -6.810339 6.6698546 -0.88180274 -15.960897 13.56903 12.193982 0.96435905 -10.559681 -12.064811 16.15036 14.861645 3.6080315 -5.659816 12.287615 14.713773 5.454981 13.470195 -37.573452 -16.411871 1.0840867 -13.833712 -32.2559 -3.9464903 -2.6384628 9.017712 9.264946 19.307983 14.696924 26.435184 -12.011287 -10.283908 -4.3768606 11.664243 4.6226664 26.98347 41.998978 -4.19843 -12.338552 20.363312 10.835206 -20.855616 16.852577 -13.6848755 -3.2235773 32.182777 -16.109299 -13.754101 -11.77995 42.003727 21.437414 27.831291 -1.127728 39.77675 -1.769532 5.5361257 -38.08753 -3.1886892 5.2208023 19.28473 12.896104	Beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of a beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol.
5460850	-1.2043828 4.269724 -2.474579 -1.9936844 -0.84475917 -4.19602 -2.8373575 2.4660885 -3.018234 1.4494157 2.9579365 -4.764492 1.6556726 2.6159046 1.4469479 -2.2457569 -0.20250547 0.42845398 -6.74103 3.7246532 -4.1760225 -2.2299004 -1.7095162 -3.814279 -0.94299895 0.9051089 -1.4455944 2.2744896 -1.7238387 -4.6118617 -1.2358979 -0.7586239 2.5378594 2.4262671 0.85379714 2.4724455 0.53586704 1.6590818 1.6476091 1.7145591 -2.2972932 0.4765808 1.195383 -2.2892365 -3.2512636 -1.2026502 3.3486834 -1.5847826 -2.3897889 1.843857 4.1406403 0.19595507 0.71571374 2.253559 -0.008931249 0.48476657 -1.3698033 -2.9082437 -2.4986851 -0.80241597 -1.3338751 -1.3975159 1.0571172 2.9864976 -2.9168792 3.1298363 0.30208158 1.2626562 -1.7164884 2.4726677 0.43557206 3.1645415 -2.2449503 -0.86096215 -1.5767293 -0.7073313 -1.8341695 3.4348762 2.1499524 5.774022 -0.7157809 -1.9430035 1.7106386 2.0249133 -0.1476931 -1.4656789 1.1961191 -0.7295265 4.1175194 -1.1272922 -0.8520679 -3.6344945 -0.72860307 0.5229003 0.1266397 1.400027 0.18972291 -0.98987657 -4.664677 0.061986014 -0.21705359 -1.1886234 -2.7771573 -2.209989 2.0708911 -0.7476231 0.9761468 -1.4429334 -0.47622627 0.6381725 -0.47620088 -2.819103 -3.3718574 -1.3018488 2.0527096 -1.0909076 3.2242715 0.9024652 1.9186051 3.7935333 -0.34236383 -0.37674806 -4.6728945 -0.19014607 3.765673 -3.1446931 3.6437404 4.190751 0.7057893 -0.75676674 5.519158 0.33903918 -4.3758626 0.99975306 5.003462 1.5491185 -1.7758846 -2.3695083 3.3614647 1.473902 -1.2027359 1.4716697 0.2315055 3.3198185 7.0910854 -5.014051 -2.548357 1.8230389 -3.2330709 1.7599236 5.716819 -3.686573 -7.416101 1.5256828 -1.3453065 0.8680269 3.8742452 1.8195055 0.3572547 -4.0778475 -0.90012443 0.1130148 -2.4082534 -1.7561282 2.333872 -3.8871646 7.986967 2.359057 -1.0724459 -0.9140087 -1.5186288 -0.73103446 3.216777 -0.38415152 1.5629673 -2.6598437 5.373061 0.5118027 -4.125732 -2.6584806 5.068175 -1.4391246 -4.5378594 -1.5122283 3.6722846 1.7790375 -5.3452315 2.2144074 0.4959867 0.64919865 5.858962 1.4903021 0.66843116 -3.2589018 -2.915618 -0.85975564 1.6563561 0.18020645 0.7828769 -1.6589667 -0.6484872 -5.5113964 1.1780151 1.4544742 0.56791574 0.6630327 1.3495882 -2.0850158 4.35257 2.1407704 0.61581296 5.408138 2.0444405 1.6572891 4.170111 1.244618 -3.270259 2.4735494 1.9742438 -0.8180308 0.97917736 -5.0446424 -3.3210318 0.1098638 -7.1742263 0.5482401 1.8201375 -1.7903824 -0.32189277 -0.13428317 1.170167 6.7937837 0.97586226 -2.7033887 0.0031583905 0.23505817 -0.44936714 0.38833404 1.2438657 -0.97601306 -0.08443384 -3.8085656 -2.6282768 0.9079547 -1.193158 -3.7276669 1.7784982 -1.2680851 -3.8464527 0.51976335 2.3998272 3.7320733 1.9477432 0.65928936 -2.107188 0.70370966 3.3469691 -3.5454473 0.5031188 -3.093771 -1.1249517 -2.602439 -3.521269 1.8871049 -2.4239109 -1.0833454 0.9543279 0.32224867 1.5833969 1.2215574 -0.99114865 0.20190953 1.0458583 5.099397 6.367523 -3.3134394 1.7181234 2.7209713 -0.66102237 -2.320563 -4.3136706 -4.732935 -1.821666 4.5557146 4.312292 -2.6912856 1.6268183 0.846228 2.953329 -0.42680475 3.111205 -0.1735509 3.6263433 -2.860724 0.78748274 -2.6676216 1.9701718 0.5940812 0.84791195 2.3543367	L-tryptophanyl radical is the L-enantiomer of tryptophanyl radical. It has a role as an animal metabolite and a plant metabolite. It is a L-amino acid radical and a tryptophanyl radical. It derives from a L-tryptophan. It is a conjugate base of a L-tryptophanyl radical cation. It is an enantiomer of a D-tryptophanyl radical.
75846	-2.6392062 4.515626 -1.6798904 -2.0163338 3.8422856 -4.6854005 -7.6783533 1.203032 -4.508615 3.9816933 3.8973045 -4.20068 2.5274532 3.9337013 3.5044348 -0.15362395 -0.70718455 1.9104676 -5.570449 3.937227 -4.0827565 0.43247598 -1.1834078 -4.5972223 -0.613631 1.5110426 -2.120643 5.2398357 -2.4851127 -4.5827293 -0.8073627 -0.1620611 2.7628565 3.6036325 -0.35506403 2.5665815 2.3417284 0.99807245 1.31972 0.32861626 -1.6989255 1.2553566 4.423904 2.1098008 -3.085761 -3.4091513 7.075775 -4.6306896 -1.7274011 0.112381205 5.3005514 -0.20543285 4.521715 1.5056407 -1.4977512 -0.8394665 -1.3873649 -2.433546 -3.7766342 0.41591334 -1.5619898 -2.8660066 0.33124492 3.3781893 -2.2890444 0.5070944 -2.4789839 -0.5443078 -3.2294679 2.2718465 -1.1272063 2.5636775 -0.5361802 0.4117335 -2.3455763 2.1437967 -4.146196 1.6772703 2.6492598 3.3630831 2.1480274 0.51750886 3.5999246 -0.8381344 -3.0164304 -0.7399769 1.3008146 -1.9932013 3.8262608 -0.88692635 -3.8356187 -4.8452563 -0.23051743 1.3921928 0.4394142 -0.6530088 -2.7131472 0.7270354 -3.7700558 -1.7260339 -3.7205744 -0.3846212 -1.6751187 -2.9496193 1.9223021 1.07676 -0.41920495 -2.4377248 -0.5724168 3.0800638 -1.7072581 -5.1875978 -3.5120509 -3.089957 3.1434786 -3.4785085 3.209154 2.8538947 2.6221244 2.6817346 0.28434885 -1.970469 -3.678311 -0.703573 6.1869946 -3.2672746 6.008621 3.2650554 1.7543442 0.11913469 2.673633 2.0622978 -4.138344 1.3383937 4.2738776 2.7551248 -2.0729535 -4.5718803 0.20508732 3.3176522 1.1766527 2.2455516 1.8443072 2.7695596 6.4015613 -5.4946404 -0.6342277 1.3583027 -6.388252 2.3139043 7.345309 -2.9288518 -7.355171 0.29434258 -1.1991031 -2.2031214 -0.21856695 -0.80591446 0.7571721 -6.2491775 0.15367623 0.043433145 -4.261191 -1.6339971 2.0782754 -3.8877008 8.663287 2.6856961 -1.0837677 -2.5333843 -1.9557533 -4.6740484 5.602932 -0.44228113 3.4819236 -4.2499056 2.3670774 -2.441214 -3.6460197 0.32227114 4.8569336 -1.2397879 -2.447721 -2.1845925 4.9748993 0.96559393 -5.3914757 0.65450627 -2.792618 -0.7382637 9.690226 -2.103309 -1.3824806 -3.0648427 -3.8082802 -1.7829815 -0.48360682 -1.871963 0.9993348 -2.8308496 2.884965 -8.429961 0.75058985 2.2330809 -0.8646843 3.816909 0.16091904 -0.51088583 7.4591403 2.4390106 -0.9674002 6.5392175 4.0871816 5.019046 3.3210144 3.2910933 -3.2186341 2.7866397 -2.2675197 -2.027013 3.4464223 -9.726326 -5.098164 -3.0978377 -5.1354976 2.4175026 5.7300587 -3.9588137 2.565983 -3.1697693 0.23059988 6.9165764 2.2649925 -2.4713995 -1.4634368 3.588669 -2.0042431 1.0324622 2.4802506 1.1710818 0.89745075 -5.251879 -3.229137 0.13939498 -0.043443114 -2.4530816 6.196183 -0.08109866 -4.651932 0.73087394 2.1830616 3.381536 4.527147 -2.7833228 -3.183081 0.8722714 4.0081563 -4.750671 -2.172864 -3.531621 -0.5052073 0.056161456 -5.434048 2.9844363 -3.9265983 -1.0829952 -1.463083 0.5608029 3.0318017 5.415623 0.94385713 -1.0719161 4.3202186 7.7532477 10.129665 -5.1532283 4.4202366 2.5088735 -2.1259956 -1.2534571 -2.970672 -6.5902133 -2.7724133 5.751476 2.4883308 -0.8140403 3.9101067 -2.4530509 0.84798175 -1.3798566 4.4224424 4.291438 2.546856 -1.950507 2.7854848 -1.4618508 1.2265452 1.6396259 1.4579947 0.121053524	4,4'-dipyridyl disulfide is an organic disulfide obtained by formal oxidative dimerisation of 4-thiopyridine. It is an organic disulfide and a member of pyridines.
25105202	-0.01543355 13.826825 4.262032 -13.383232 4.9018855 -21.585522 -9.294686 10.1193285 -6.5671306 6.998435 9.413175 -17.587036 -2.9706228 4.208461 2.3623924 -7.7146153 -0.26764148 3.5637143 -26.856997 6.928199 -15.151678 -12.650209 -4.974702 -24.473354 -6.0892487 11.858957 1.6902759 15.529309 -8.990229 -13.320291 0.97533137 -7.9803 1.678667 12.591489 14.663607 11.8146 -7.180019 22.590183 -3.6418028 10.5296335 -11.192926 -9.14041 1.1309154 -4.342582 -16.23815 -2.2825916 1.9296311 5.8616977 -3.0804532 20.49227 16.970297 5.285035 13.036222 8.245187 10.794067 -9.340745 0.34920782 -0.70114267 -4.3044724 -4.517675 -2.1406345 -17.927965 3.70625 18.871653 5.477798 3.3250675 -0.8339487 -0.90422374 0.53535527 -2.8801632 -0.28182673 3.3108323 -10.349799 10.9292345 -4.95831 -2.7980492 -10.434812 15.770872 3.2186065 8.14194 -11.038771 -8.855854 1.2698796 9.138617 3.6709337 -3.7634633 11.976069 4.0223737 24.149734 -9.654964 2.018708 0.2739377 6.1234517 -0.49909836 3.3620512 -1.540436 3.8975616 1.7968309 -0.32702094 9.7275305 8.566312 5.0780315 -15.001064 -4.69855 -2.4186509 7.3025665 0.7838303 1.7734393 6.316717 13.661593 -11.352415 4.1704316 -12.077846 -5.6700478 13.693216 -9.887312 -1.0373182 8.493671 12.684691 19.685467 18.666239 6.952075 -19.964752 -2.2614717 13.448572 -29.560394 17.011156 22.944376 -3.6606226 10.0187025 18.717175 -3.9266193 -13.709298 12.729727 21.808786 -0.23600723 3.6888778 -2.6424985 24.422096 5.1945314 -13.528319 1.590554 3.8205824 11.582649 31.845776 -27.012089 -9.934663 20.219843 -20.42769 5.1426997 17.327833 -4.1331253 -21.02072 7.3751607 -9.369568 7.861903 16.688519 17.621506 27.723692 -9.227082 -20.486193 2.3619852 -12.983022 -13.359292 17.255503 0.42920864 27.72864 14.707383 -10.336523 8.162568 7.4587436 15.918048 6.1726813 -2.5802844 -2.7409544 -3.7881124 27.783846 12.413913 -24.015886 -21.13867 3.5604346 1.9978236 -15.526264 2.3258362 13.578972 5.738603 -4.9764895 -1.0461013 7.1912894 12.046773 12.655555 16.12178 -4.293488 -1.5982236 -4.545164 3.59412 3.1412592 11.554413 6.732442 0.71361697 -7.766781 -8.682256 7.797652 10.968918 6.1094 -9.843105 -1.0390897 0.27805054 5.7772193 5.9917297 -3.2666318 3.015097 4.6023655 -10.818266 0.29257792 5.4724975 -14.155364 1.1437664 13.612277 -11.986493 -3.654932 -0.33555442 -10.7041645 7.159075 -30.045034 -0.10146017 -5.315466 0.34342653 -7.350848 10.108943 0.37642452 9.754316 -5.1439457 -6.3167877 -1.4111174 -1.2867669 16.831982 1.5344876 -10.651938 -0.8323324 -2.5801992 -9.838676 1.5284035 -4.375478 10.099226 3.1666102 5.529651 -8.325284 -9.678578 11.766604 10.276422 5.471266 -0.23173463 5.7868023 1.9997766 -0.81510496 11.782113 -18.641445 -11.824841 -8.355627 -1.2212862 -11.747895 -4.511713 -2.5149918 2.9097042 -3.5760374 2.740758 -5.589839 15.097442 -2.4860802 -4.5219874 -5.3252482 0.59668976 8.348586 17.692041 18.532679 -4.129566 -4.833781 12.029673 -2.0091896 -10.004993 -9.045049 -5.4861875 3.1599815 20.219284 -0.06483459 2.2960544 -2.1799204 18.385866 8.856269 13.819226 2.3018808 21.299948 -4.597313 7.6386986 -18.752737 6.4731145 -1.4100128 9.811918 12.535676	N-[11-([1,1'-biphenyl]-4-yl)undecanoyl]-1-O-(alpha-D-galactopyranosyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-([1,1'-biphenyl]-4-yl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
49859685	-0.09998886 5.0911975 2.76779 -1.221299 -0.08862279 -11.511828 1.0388002 1.8321042 5.776525 3.6867454 2.3938944 -3.1670702 -5.038375 2.4548593 1.8338544 -2.5539858 2.1361115 -4.311753 -11.586902 6.076768 -5.26208 -9.531609 -7.7049255 -2.8849301 -5.4822497 0.91171336 1.7398678 3.334301 -0.29928744 -4.2159505 0.27000612 -1.729036 1.5739577 5.015253 8.999576 1.8263152 -1.3987072 5.6219625 1.0125859 0.42588174 -6.4079914 2.581306 -1.0258791 -0.7531099 -3.1367974 1.5366919 1.3512994 2.6762931 -1.7744848 8.492856 6.9902644 -2.4376326 6.239467 1.9894111 9.00434 -1.1625137 -1.1400813 3.8774295 -3.5814478 -2.4494798 3.742942 -4.0571923 1.9504297 2.959272 -2.4496648 1.6148139 3.2323337 1.3897898 0.76801145 -3.993673 0.92760104 3.417461 -8.006865 1.417506 -0.7625073 -2.7353132 -10.452927 4.6631913 0.1794734 1.0004652 -5.1877794 -5.6521363 -3.8022187 0.41338924 2.3762317 -1.7471132 6.514159 2.4809034 5.145572 -0.8877241 -1.2935578 0.57738966 0.5172887 1.8857032 -2.94349 -0.52467114 7.5266085 0.93244636 1.0257505 -1.6106358 6.351837 0.8972572 -7.5599713 -1.4342189 1.7258939 0.13265252 -1.5675203 -0.41420817 2.775618 4.4208508 -6.328774 1.0228276 0.81088084 -0.18727608 8.905586 -3.538285 -1.6677499 1.42589 5.66261 4.0000954 6.415739 0.8282271 -8.909573 -1.1628356 4.013558 -9.630162 9.695908 6.050413 -5.0108814 5.7979274 1.2389783 3.4153142 -8.20468 9.06817 11.094483 1.9185932 5.011187 -2.1662974 10.74957 7.1707196 -2.6030042 -0.49826372 0.67790276 3.8211505 12.265627 -6.344673 -2.844775 10.70571 -6.8416147 1.1883086 5.021994 2.447189 -7.5284586 0.5890556 1.0927762 2.680471 9.779886 6.4908137 10.691448 -2.4848046 -9.348904 1.712711 -6.5610776 -1.6546675 3.352863 -3.4218051 13.526351 4.148549 -8.355971 0.4879834 5.3177824 7.4120607 5.096923 -1.5738492 -1.7826937 -1.1713661 9.442517 7.816393 1.2565438 -1.8778796 -4.810343 1.4839921 -5.402504 -0.26089656 0.32429606 -2.0252516 1.4094467 -3.3937445 2.1863322 0.084655076 4.1448984 4.8136973 2.147964 2.588739 -1.9718151 3.0467706 2.37253 0.463077 -1.047227 0.69103116 -2.8985624 -2.1772301 4.234153 8.287564 2.818117 0.8330567 0.029919505 1.3940725 2.2772193 5.79743 0.7414592 -1.4205966 -3.6913164 -1.089403 -2.8170416 3.2693164 -1.3327742 0.93890256 4.777298 -1.3196144 -1.9890741 -0.5386833 -2.058375 5.3490763 -2.462628 -5.741557 -3.7532248 1.5191433 0.49253437 2.0867364 -1.2186935 2.5931873 0.056800783 0.6525533 -0.4143699 0.1557236 6.022392 -2.0703442 -6.0307775 -3.1754105 0.16695255 0.06877878 -0.49636477 -3.0866535 5.906074 0.8997618 0.32783613 -1.8856137 -0.45002818 -1.000261 2.7188838 1.4548575 -1.9336047 2.261128 2.5295107 4.225229 0.25608474 -7.6179576 -2.372509 1.08877 -2.1851566 -2.7588286 1.7912421 -1.1991911 2.0200284 -2.1648953 2.7671883 2.5085964 5.614431 -2.1775227 0.49192744 1.7075866 3.212681 -0.6839744 8.435029 7.07638 -0.4454704 -5.7107615 3.2262626 4.27268 1.197567 -2.1116924 -0.30923393 -0.2686466 5.2361445 -5.7057004 -1.5382323 -2.4892251 5.091035 1.1626812 5.212679 -2.9249377 8.309846 -2.2218177 2.1780477 -7.9932327 -2.9149175 0.30355775 5.252147 3.5031054	N-acetyl-alpha-D-galactosamine 1-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-acetyl-alpha-D-galactosamine 1-phosphate; major species at pH 7.3. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of a N-acetyl-alpha-D-galactosamine 1-phosphate.
53320911	1.6600649 5.36293 -0.92104083 -2.0471296 -3.9281273 -3.5689893 -5.219992 -0.07326435 -2.3244169 2.461115 5.359817 -3.6704392 2.5953507 8.502705 1.9740456 -0.508512 9.055008 0.38075662 -7.685282 6.3365297 -4.209444 -2.6995962 -2.6997736 -4.0381894 -5.1959467 -2.507371 -2.4253254 8.117157 -1.426271 -3.3838978 -0.5974062 -0.26880896 2.8021507 5.6642694 4.838066 0.9657713 0.385826 4.1379585 0.5907029 -0.46396556 -2.7741845 2.736872 5.5889335 -3.7993178 0.15081486 -3.3897705 4.183736 -2.6463795 -2.2804503 1.1330415 6.5753694 -3.4712944 2.4721255 2.900485 -1.1163146 4.2010655 -2.7980247 0.050945044 -4.7851543 -0.18161683 1.2729992 -0.96224666 -2.7146518 9.63343 -2.2774832 1.0628935 -0.9241636 1.8802419 3.3065526 -1.8182884 -2.1107485 4.2481713 -3.5325587 -1.6751013 0.551487 -1.5906938 -4.5995703 10.600814 5.3922167 8.665282 -0.79397655 -3.2752528 1.647305 5.6929464 0.39656833 -4.0591593 0.81613874 -3.6613536 8.971291 -2.941734 -0.3477599 -2.264935 -2.5296326 2.988659 -1.7043808 3.8363693 -1.1280521 -1.0380125 -5.73625 -0.33544123 -0.117444426 -6.617044 -5.8848286 -2.1600158 5.1635137 2.735388 0.6766527 -8.942008 -1.8092889 6.4630613 -2.1521451 -1.7116816 -1.8587236 -0.53178585 7.273098 -4.3505106 0.86022305 -1.623953 4.4495544 5.5587416 0.37815 0.5586812 -6.813618 -2.729835 9.471613 -9.96439 6.4838066 3.611553 0.89727485 4.2682858 2.970705 -2.0052333 -10.864509 4.0197306 9.528455 3.6184556 0.36857274 -2.7031922 5.3382235 6.6418753 -2.9043534 -0.49586225 1.7063732 5.0412526 6.8949533 -4.4139237 -3.965995 4.3107758 -5.0670357 2.038655 1.220722 -0.37271553 -10.973686 2.8686717 1.4003719 -0.41250068 3.1134686 2.5585325 4.3502054 -7.562573 -2.729824 0.27734467 -5.088713 -3.1928837 -1.4304562 -3.4492705 10.471038 4.3508263 -3.7407968 -2.0278964 -1.955932 0.54007447 2.831316 -2.2886293 2.4948535 -3.1062305 1.8861368 1.1086085 -2.3264892 1.9879829 3.8859878 0.91063577 -4.441394 0.21612975 7.0903807 -1.679817 -8.723569 2.883809 0.3408451 -0.08000847 10.173311 1.1342982 1.7098632 -4.9497995 -2.1109874 -0.054341093 7.660393 -1.9737021 0.84683025 0.5127152 2.256514 -3.4518414 4.3732147 4.6093907 1.2839231 2.362025 3.0207899 -1.4808624 3.8788514 5.663174 0.09148021 4.8978705 -0.79363453 -2.9269369 8.1311865 1.4405049 -0.78733045 -0.87917155 -0.2095094 2.4379468 5.6661134 -6.7014155 -4.980565 -3.0588737 -6.8797083 -2.1013496 1.7749758 -2.1621494 1.6497627 0.05479864 0.041264936 4.797475 4.2294874 -3.1848526 -0.20263174 1.3306658 -0.28052628 2.1165779 -0.13715848 -3.1926024 1.3530271 -5.64842 -4.8935795 0.3162258 -4.874638 -3.919039 2.4816778 1.3637238 -5.2317586 0.99629045 2.7617037 3.3711615 3.068552 -0.30509067 -1.7844434 4.820163 4.2447014 -6.006445 1.0999323 -4.6404033 -5.480188 -1.0862324 -7.174474 1.8352296 -7.7823906 -2.732421 -1.3070257 -0.8611908 4.104379 1.536443 -0.5837091 -1.7234704 -0.34082773 8.658757 8.088045 -4.5451593 1.6532323 5.4497457 -1.6867099 -4.5433607 -11.080036 -6.922698 -6.9101768 5.859918 1.7270701 -5.2587085 -2.427884 -1.7827983 6.436062 -0.6676956 3.691451 -0.9603774 11.66456 -0.37423116 0.8604315 -5.332668 1.085333 -1.8211029 1.3816178 6.0388513	Nor-6,7-secoangustilobine A, (rel)- is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid.
42626426	-0.41100726 2.4754143 -4.0361195 -2.7781968 -0.52981114 -4.8088603 -1.6700556 1.8190066 -3.5061495 2.7968698 1.693651 -8.089606 0.3509828 -2.1360674 -1.687162 -2.91469 -0.87728226 -2.3329523 -7.1946745 2.8412185 -3.336465 -2.3767219 -1.9470122 -3.7131758 -1.3952223 1.4570332 -0.35999253 2.5692923 -2.680265 -4.9965944 -0.58357996 -0.28957704 0.5839467 4.466268 3.3088913 1.1306627 -3.6060746 1.8342501 1.1815982 3.6795213 -2.5845256 0.5294703 -2.0757458 -1.0157545 -5.743775 -0.17635058 -1.1904113 0.52545476 -2.400747 2.9726007 1.8101792 0.32374245 -0.31435895 1.6082466 2.0993407 0.20552227 0.17968982 -1.1461439 -1.2419579 -2.8927994 0.103191644 -3.7141807 3.9125206 4.255416 -3.1560695 3.682426 2.9620755 2.586116 -1.7643261 1.3792666 2.2022011 3.3663492 -5.875032 -0.755167 -2.6814578 -1.0636344 -1.687058 1.2452495 0.843106 5.6516747 -4.0062356 -2.0339136 -3.2361753 4.7015586 2.1225364 -2.7816725 0.50438136 1.7697438 3.82513 0.060909383 -1.652237 0.18949853 -1.7533647 1.7840369 -0.8964493 1.0516362 -0.461756 -2.1441703 -1.3784684 1.3488642 3.106508 1.424531 -2.2102757 -1.552296 0.3389189 -1.498986 0.50614744 0.7249611 -1.5678332 1.7432973 -2.0962584 -0.42824918 -3.8290277 0.5003829 1.9567616 -1.9452716 3.0704465 1.7485343 1.4991957 3.95526 0.6620368 -0.004658386 -2.9652786 0.60419226 -1.0772744 -2.2270415 4.496078 5.921394 -0.44185162 -0.41376442 6.081044 -0.70722985 -2.1027923 2.788499 1.8073852 -2.2110896 -1.8155321 1.1312588 6.957933 -1.1455524 -0.93650275 -0.8844728 0.76326656 2.1422763 5.4650173 -4.815399 -3.0187438 4.2428756 -3.702082 0.9563184 1.3733312 -0.98562634 -2.4915378 1.3074088 0.5183378 0.9340607 4.1419425 3.3606946 2.419708 -1.0865817 -3.413755 -0.5839489 -0.418516 -2.8003485 1.0101464 -3.4323096 6.652301 2.4913328 -1.3292905 -0.78628266 -2.198743 3.0255456 1.3592894 0.77533764 0.21244983 -2.1247692 5.8342047 3.478813 -4.5353956 -7.2286835 2.5791676 -1.7604766 -3.3056276 -0.9261853 3.6527972 2.903632 -2.030665 -0.84618473 3.7407353 3.154284 5.447237 4.689884 0.6574962 -2.3189886 -3.0558825 1.6055849 1.8246758 1.7562408 2.0107954 -1.2327943 -3.4163387 -2.0927777 0.7672481 1.9952655 0.5162766 -1.5836337 2.1330452 0.69487274 2.9407454 2.0401275 0.11324823 1.7042918 -0.19959658 -1.1212596 1.8980702 1.6164274 -2.0499935 0.83465654 3.2293413 0.41710767 -0.8148595 -1.0321547 -1.909416 1.9687253 -7.112802 1.5067264 -3.317629 -1.6889937 -4.47962 3.5080924 -0.16142927 2.7511191 -3.7883782 -1.4385355 1.3845984 2.079992 3.0321407 -1.0224357 0.41339093 -1.7297926 0.8464574 0.45406783 -0.110706046 0.9554743 -0.69087124 -2.5497398 0.06385715 -1.3594375 -1.0807995 0.9114045 3.5909483 0.18333854 -1.2875949 3.8223271 -0.17000112 3.3108046 2.839689 -3.9741545 0.77666855 -0.07754874 0.1776697 -2.9086814 -0.98912096 -0.6584215 2.3021758 1.0771686 2.627926 2.7910702 2.7347558 -1.0708513 -4.1883163 -0.32644317 1.8280257 1.8281063 2.5873656 -0.65825367 0.54702395 0.51550114 -0.0048246533 -1.5361185 -2.8802454 -2.4629292 0.27081525 -0.3146221 3.9943342 -2.2329235 0.36866522 0.46418223 1.0254744 -1.1489673 4.5755763 -2.0803723 2.0267298 -2.2922137 -0.6020537 -4.922967 1.516899 1.5201328 2.0693347 2.9263844	5-methyl-L-arginine is a non-proteinogenic L-alpha-amino acid that is L-arginine substituted by a methyl group at position 5. It derives from a L-arginine.
91852665	-9.921896 15.327016 -0.21475318 3.6366904 5.410573 -68.32066 5.117538 5.5189967 28.57245 12.478771 12.047232 -18.92271 -27.113752 17.700184 26.154625 -18.779623 3.562107 -20.203716 -65.1702 35.69573 -33.324333 -35.66635 -21.64536 -16.897194 -18.515081 0.2015867 3.217849 18.652775 -14.376651 -9.300719 -5.916129 0.014951143 4.4917884 36.051723 33.50452 11.636228 -16.272911 31.638044 1.5298107 -6.0899982 -23.408152 12.204772 3.4536138 12.77749 -17.591274 -1.7918338 10.025351 3.3296778 -11.051777 56.717007 15.880444 7.099 33.800293 16.494484 27.88817 16.12919 -24.678602 26.845226 -14.434868 -12.164691 21.08497 -16.87623 -0.13558936 11.107845 -31.1533 3.332178 14.559787 12.616178 7.8103604 -11.575498 10.74548 0.32505074 -18.2236 8.062709 -5.189479 -26.828568 -50.89465 39.265644 14.150944 24.69167 -12.064344 -24.698757 -13.331704 15.772609 10.551101 -11.620209 -1.4583074 14.1011715 24.46414 -5.2279572 -1.4311651 -6.023178 -15.051525 15.7979355 -4.324163 -9.767213 39.272312 -8.972119 -2.0453608 -0.017540805 1.6076856 1.9595248 -42.222702 6.944803 23.5126 8.322994 -14.180851 -9.1381 8.043195 10.78645 -45.036213 15.509557 14.259821 -9.615532 30.226608 -15.631486 -4.589713 19.012993 17.387398 38.30221 32.265877 8.575258 -33.73599 -30.436787 28.58047 -41.2625 50.89705 9.967347 -27.93406 22.254528 4.8666515 1.726371 -21.718409 45.11167 45.84253 7.122175 27.194258 -16.435232 32.85772 32.72821 -25.737501 -5.4846478 7.4349236 5.378354 65.10776 -14.3879595 -27.016487 41.49101 -21.676807 -0.7911891 30.07288 -6.35693 -0.4823749 -5.513104 0.2420142 19.195961 44.260067 12.765898 43.618027 -5.7250133 -39.57942 2.2155633 -30.987099 13.871203 12.742966 -11.815837 67.4572 14.410219 -36.640198 -10.284008 31.813538 27.707905 26.21853 -3.9884331 -9.13235 8.869819 43.01851 40.4067 -8.66873 -6.8641424 -24.407701 26.326536 -28.738491 3.0427682 8.323173 7.054874 7.199726 -15.689436 15.689133 -0.33100083 24.156582 21.968796 21.276814 24.760174 0.92393553 2.4643 21.873177 4.4270267 -0.88438493 -1.3214859 -11.404889 -24.803658 29.89661 42.76377 16.448814 9.625035 -4.8876224 7.4535055 4.5136023 31.387278 -7.7320824 -6.591019 -21.553959 -5.4114447 -0.13454753 19.3411 -2.7697363 -11.723887 0.24701667 -16.682096 -18.630463 -4.9014387 -16.36134 24.450123 -6.859456 -34.912693 -20.352161 21.458492 16.050095 16.850254 -0.07764707 24.810986 6.346582 9.776671 -5.2361927 4.8173957 32.69699 -0.054232396 -44.449833 -17.728552 -6.2505555 -7.4343004 -5.1984715 0.32416415 7.867164 5.9867043 22.580576 -27.925755 -13.746716 -10.823095 5.747587 15.143779 -8.817881 14.673498 -0.23147368 17.495834 3.8388886 -37.709686 -11.019981 8.436062 -10.313968 -16.769794 14.703888 3.153497 1.6523882 -24.318237 14.389303 19.15629 18.31454 6.5619755 4.026056 -4.817949 2.7185035 19.614721 46.473217 25.417284 -2.9388635 -21.76616 27.910313 5.7358155 -10.807972 -10.75907 3.1975853 16.48584 42.15572 -34.127987 1.2491227 -10.957501 42.429607 11.421604 32.13442 -30.929373 48.753487 -9.380257 3.2107346 -34.915718 -11.468771 -12.437621 34.03961 10.618365	Normethylfondaparinux is a heparin pentasaccharide resulting from the hydrolysis of the O-methyl group of fondaparinux. It has a role as an anticoagulant. It is an oligosaccharide sulfate, an amino pentasaccharide and a heparin pentasaccharide.
50900934	8.0680065 20.475069 2.5652537 -10.003544 -0.027118027 -29.233782 -10.703734 8.333577 2.7659492 13.928902 13.51145 -19.407598 -11.832047 15.874642 4.604502 -9.384102 15.948214 -1.9789572 -49.18415 16.625177 -18.6415 -26.671722 -20.748043 -20.45635 -21.812761 12.86348 2.237316 30.249716 -4.445411 -19.031254 8.132082 -9.081257 1.1669685 21.86529 41.937134 0.48073933 -8.336919 30.549538 -2.0608962 6.465487 -23.843884 0.12519762 5.5924244 -4.35479 -16.485708 -7.584685 0.34909335 5.441819 -2.1993353 36.045944 24.842646 -0.46856907 17.860933 5.4500604 24.21328 -1.9512804 -6.2650666 10.246005 -8.595265 0.38058263 6.3266644 -25.101198 -3.4589808 30.862291 -0.009615511 4.8959756 4.566369 9.5569 9.939898 -16.332212 -3.2285376 2.8771584 -23.302454 13.302069 1.9566175 -11.757287 -29.120695 35.32204 4.317723 14.566017 -29.227362 -11.795622 -3.4819615 19.46837 10.826296 -10.157888 12.772781 -3.2386646 35.781467 -19.338936 1.0873373 4.731038 3.773506 5.8095455 -7.477022 -3.6043077 10.092399 0.071107246 6.470412 0.4019413 17.864143 -8.08269 -29.315609 -0.5655858 6.6564918 19.917372 -1.6786156 -9.130893 0.6857835 20.227291 -15.557324 14.179332 -4.246034 -5.245356 27.72754 -17.157654 -4.509101 12.736295 28.643072 25.53597 23.967293 10.453093 -23.167282 -11.729935 21.29422 -55.44028 41.640015 21.89617 -14.357803 23.763355 17.289373 -2.1039217 -35.021614 35.56067 47.20154 7.497724 14.569159 -1.5346829 32.50676 27.919634 -15.263285 0.69823265 2.1573062 15.593011 40.477966 -27.641953 -20.288836 39.268253 -28.341616 5.2384396 13.760783 4.5664706 -27.539803 10.416617 -8.812844 6.199592 32.922062 23.579956 45.02408 -16.958746 -41.80082 6.8077464 -22.961296 -13.997869 13.295786 -5.406036 53.727966 32.280586 -25.203566 2.5815873 12.668103 29.582151 9.038215 4.460842 -12.259758 -0.8093426 25.124525 24.325022 -22.860815 -15.811994 -8.902747 5.200003 -29.113234 2.0784092 12.041741 -2.1932523 -2.6201093 -8.586596 8.37429 9.808163 14.868105 26.424051 5.6790504 6.9351172 -0.2002686 7.2019625 9.259111 6.358491 10.81297 10.31656 -2.818459 -7.9545517 13.781143 33.37168 12.02232 -6.647985 0.7292576 0.68707407 1.5846838 17.597994 -2.420561 -9.389441 -2.136988 -21.208574 -2.548588 11.266018 -5.9446783 -10.647523 10.915034 -10.720066 -2.2351825 -1.5499313 -12.93142 13.188479 -30.787012 -11.185415 -21.481722 0.83753306 -1.4042002 14.366237 0.92415434 6.2611055 3.7808564 -3.210871 -4.323501 6.0246134 27.927423 -1.6288958 -24.420952 -13.895496 -11.124537 -13.185494 -6.933434 -2.9617717 11.363039 5.9288325 12.063657 -11.048711 -14.453731 -1.122107 19.51086 8.98698 -8.34081 11.478776 8.275287 13.5711355 13.789373 -32.86542 -18.172256 -4.8370767 -16.579811 -10.07301 -6.192071 -6.948413 1.826297 -6.226857 5.2407274 -5.8837996 30.169636 3.6060882 -3.2655842 -12.00618 6.796345 10.22457 26.963642 20.673574 -8.020547 -13.214237 12.495429 -1.8557366 -20.109543 -12.769176 -6.3100863 7.554198 21.40015 -10.709114 -7.872453 -18.262928 28.87313 13.785962 15.976234 -2.2333665 35.10067 -1.2097868 8.431967 -36.245422 7.2757 -11.637805 7.1101627 18.457945	Ipomotaoside A is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. Isolated from Ipomoea batatas, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a resin glycoside, a tetrasaccharide derivative, a cinnamate ester, a macrocyclic lactone, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.
4694097	-0.6620747 -0.037948065 -0.36613917 -0.019939244 -0.12409644 -2.86292 -1.1687043 0.36508918 0.5058031 1.2072575 2.9753327 -1.6735575 -1.0278656 2.2979805 1.891146 -2.051902 -0.5976918 -0.58438987 -3.4840817 2.1077375 -2.3149648 -1.0695282 -0.13203603 -0.98140615 -0.7480858 -1.384229 -0.415247 1.4795586 -2.2543273 -0.23398978 -0.99945986 -0.8269737 -0.6583526 2.3825583 0.8093096 1.1017213 -1.251959 1.4295418 -0.6596942 -1.4206067 0.245179 0.72686917 0.48262036 1.0695498 -0.81279457 -0.4233617 2.1487367 -1.6184382 -1.1074588 2.0626907 1.205774 0.054208577 2.0371268 1.7184497 -0.6947864 1.3938296 -1.6272713 0.02574116 -1.4572026 -1.2005924 0.7254218 -0.23778638 -0.72582495 -0.038523406 -1.9057918 -0.13416588 0.93073505 0.2312443 0.82839626 0.32943767 0.5502697 -1.0189779 -0.112610325 -0.13543403 -1.1921347 -1.5252606 -2.8429475 2.47902 1.9646606 2.6094577 0.35889786 -1.5335486 -1.0558369 0.57290584 -0.19869281 -0.5036209 -1.9421645 0.9397088 2.1268156 0.3255887 -0.29802704 0.2877989 -1.4207385 1.1078572 -0.19179793 0.83059645 3.2884517 -0.96064305 -0.11143868 0.69763315 -1.6906321 0.19681609 -1.9503652 0.6490629 0.06993895 0.30171317 -0.70950824 -2.5408766 0.6725549 0.46588242 -4.006029 -0.17584726 0.01567483 -0.9687538 1.3826793 0.8509731 0.5870037 0.49944142 -0.5017748 2.3502862 2.41094 -0.14932258 -1.4793508 -2.3543441 1.3337624 -1.2289305 2.303387 -0.8707104 -0.08665776 1.1869159 0.79812807 -0.9926401 -0.37706238 1.562583 0.04908683 0.28366137 2.8567076 -0.842467 1.0424048 1.4564008 -1.934232 -0.03196585 -1.0589874 -0.8439291 3.4407287 -0.40995964 -1.2028075 1.8354201 0.09558018 -0.4489982 1.4913839 -1.4105942 0.6306623 -1.3897028 0.5029199 0.8350234 0.612744 -0.60409635 1.0127629 0.011365175 -1.2520581 0.3110696 -1.5507064 1.3606818 0.97715664 -1.4577593 1.9314497 0.6076381 -2.4213219 -0.08834992 2.7764688 1.6776088 1.2759373 -0.1096108 -0.055246934 0.18642214 2.6053874 2.9328067 0.18151082 -0.8787221 -0.07832419 3.0053148 -1.1714243 0.09538479 0.41829774 0.7068825 -0.32844496 1.0891546 0.76854634 0.5611762 1.1918874 2.0090616 1.5156496 0.9272888 -0.83756715 -1.3951068 1.7543118 -0.09496492 -0.3745032 -0.39815956 -1.4822977 -2.6198823 2.504854 2.7133965 0.6760555 1.1278601 -0.47194055 0.86696315 1.0129098 2.4618466 -1.9070187 -0.24754947 -1.4132335 0.1422609 0.44518006 -0.1322448 -0.002361603 -0.5734205 -0.9192903 -0.3230038 -0.9945786 -0.43137768 -1.5111556 0.9116153 -0.24177457 -1.7895101 0.8441941 1.136773 0.80151206 0.28116655 0.41440392 2.9905696 0.06736347 0.61243254 0.3690405 -0.04266858 0.97255313 -0.07125145 -1.714283 -0.94128174 0.71054745 -0.6982055 -0.3067448 -0.4789496 -0.39712253 0.7837758 2.4664562 -0.8578763 -0.50920254 -0.5611464 -0.66187555 1.0555522 1.3793921 -0.11586617 -1.5723131 -0.002828434 -0.010589451 -1.4584001 0.50990266 -0.5970745 0.45284665 -0.92407477 0.6768137 0.741169 0.018020026 -1.5110145 -0.55906904 1.6441373 -0.013638586 1.6350948 0.5367849 -1.4137673 0.5857825 3.3256972 2.9131997 -0.5156125 1.1810546 -0.6653349 1.8432946 -0.9652737 -2.421712 -0.9181872 -2.4310868 2.104731 3.6980748 -2.189786 2.3335536 -0.42866927 2.3896236 0.59181255 3.348057 -1.1576604 2.493796 -1.2370421 0.043473806 -1.2447445 -1.1671162 0.21471086 2.0370932 1.3467715	Methyl sulfate(1-) is an organosulfate oxoanion that is the conjugate base of methyl sulfate; major species at pH 7.3. It is a conjugate base of a methyl sulfate.
36336	6.7899275 3.772508 0.23502868 -0.73998326 3.3131993 1.4710401 -12.335016 1.5378947 -4.506856 2.5540628 8.8823395 -1.9052575 -8.09585 6.5203586 -1.5874475 -0.15241008 6.284538 1.8916913 0.6398258 6.3393574 -7.013655 -0.5150862 -8.702776 -2.497849 -3.9906216 -1.5787569 -1.7700522 8.196471 0.74287635 -0.047445968 6.8399677 -2.1227593 1.2961596 5.6257763 8.017049 -1.3520775 2.4930153 7.694858 -4.017899 -7.0184717 -6.200691 -2.6701322 7.8549304 2.2855363 0.08399387 -4.597192 5.2523265 -7.251306 0.48245442 0.51004875 3.173759 -2.9285288 5.008523 -1.1298414 -4.031504 3.7544296 0.9237525 5.395469 -4.614227 -0.7398808 5.4583464 -3.9524412 -1.2893714 8.823039 3.5199068 -0.8305534 1.9077462 1.3437724 4.3657036 -4.595048 -3.1157777 -4.29327 1.7883774 -1.1439453 1.1637242 -0.46079534 1.1723977 15.602344 4.4636807 0.6558189 -5.7483706 -4.180289 -0.1633896 4.7938733 2.8092027 -6.2711782 -0.8202046 -2.7942448 11.983547 -3.494914 -2.1750767 -2.0852735 -2.9704425 -3.2776318 -7.785833 0.22905481 -5.652816 -2.5838702 -0.8049353 2.3389275 2.2070916 -5.508034 -3.8159919 -4.7566977 5.4071865 5.409805 0.09268097 -0.81604874 1.8601735 3.7163825 -4.066438 1.5561008 1.5541221 0.31494868 9.0292015 -6.6982393 -6.0687685 0.7963825 3.223003 5.0748954 0.8908271 2.5674324 -2.5816207 1.0006379 3.3043308 -7.7118106 7.4309726 2.1721702 -1.8133112 2.094126 -4.2782307 0.6802491 -6.683929 7.5058074 5.005353 1.1866252 6.3234973 -0.11909729 0.64073443 2.9431798 3.7652183 0.37166315 4.792265 4.0804334 -1.0272424 2.3448517 -3.7720253 10.0182085 -4.641333 -3.5085037 -0.39277774 0.3316635 6.2813873 -0.3423996 -1.5822278 -0.10949966 -0.5754651 0.33475003 6.5885196 -1.1129352 -4.0600295 -3.6754498 -5.7845163 -2.2915487 -0.46490297 -2.0436876 5.8006086 4.6555953 -0.49654838 0.20004278 -0.8760874 -0.30095208 2.6045005 -4.195053 -1.5202377 -1.1013156 -1.1709936 2.1088014 -3.5509646 0.94346267 -0.17014359 3.0580692 -2.2102766 2.3499131 3.5321014 4.4281926 2.0051858 -2.1443233 0.6126791 0.9228272 7.570985 -2.4116638 0.6396545 2.1922865 -1.0662332 0.5488099 1.982844 0.052911125 2.0757158 3.1754324 0.5400035 4.460858 0.49106002 6.0417895 2.5502496 2.9668741 2.0239878 -0.09820408 -4.315658 4.4311624 0.10537046 -3.3767383 -1.9680847 -2.7614717 3.2296777 -1.9973037 1.7795901 -10.830397 -9.760936 0.5496654 4.499992 -2.9834857 -3.9794364 -5.7959867 2.26988 -1.4688417 0.27204752 -2.0793345 -1.3830005 -1.3267459 -5.302029 -3.627853 4.02654 4.3172474 2.2202415 3.986966 -2.0082576 6.813806 -4.260303 0.23677544 4.3291655 -8.107086 -8.387348 3.4092824 -1.1384958 -2.1037588 4.8375616 0.17264883 -9.797501 -2.3975995 5.477209 0.8290076 9.784439 -0.25315255 -1.1033452 1.2869514 4.039393 -4.5961323 -3.9093106 -6.9677672 -3.2180908 -0.69385874 -2.6485178 4.413973 -4.0654216 -4.6669154 -5.878654 -1.3047059 3.216753 7.034439 -3.7846637 -1.1628854 1.1598887 -3.2300062 10.432603 -3.3080666 -1.8138487 -0.76366174 -9.927967 -0.5964402 -7.6279798 -1.2205774 -1.872679 6.111771 1.8769574 -5.3412914 -3.8101614 -5.7341595 1.4670012 -0.13279498 2.7011075 -2.9633856 7.5282626 -1.6018152 2.4178665 -10.820105 -3.8876202 -1.2217798 -5.0067163 5.21159	15-crown-5 is a saturated organic heteromonocyclic parent that is cyclopentadecane in which the carbon atoms at positions 1, 4, 7, 10 and 13 have been replaced by oxygen atoms to give a crown ether. It is a crown ether and a saturated organic heteromonocyclic parent.
6443968	0.982834 4.126321 -0.64970046 -2.0366907 -1.6129092 -2.73863 -3.0291715 0.30244073 -3.1072307 4.266334 3.768749 -4.5474896 -0.32993025 3.5641947 -0.19641268 -0.8544893 4.4560513 1.373005 -6.000334 3.1834166 -2.4791667 -3.628553 -2.8976173 -4.672787 -2.7411246 3.5214007 0.84136486 8.376669 -0.67146343 -3.5956817 -0.114120394 -2.5396001 -0.50542593 3.7314835 6.871435 2.7326872 -1.4590285 4.9342594 -1.5848151 2.5226629 -2.6030064 -2.69098 1.642164 -0.60418576 -3.8524332 0.21947286 1.1510717 0.054904275 -1.0172968 3.9000392 3.0975385 0.7056628 3.388856 2.0833137 1.3046875 0.04311821 -0.17514926 0.66295534 -0.7945664 -2.0176408 -0.06450985 -4.044871 -0.7721003 5.7817607 -0.04435546 -1.0672145 2.3301094 2.1822944 2.3877375 -4.491508 0.67659795 1.0092224 -1.7390124 -0.61120635 1.6357105 -1.8506004 -2.5739887 6.678899 2.3449175 1.7033188 -2.1498232 -2.8652377 0.60905135 4.113099 1.8175911 -1.3061779 -0.17749712 -0.34514925 6.494556 -5.9224386 1.0036782 1.3127667 2.766975 -0.7901015 -2.580932 1.0033525 -1.764758 0.34704375 -0.394556 -1.184159 1.0190933 -1.9823613 -5.504459 -1.5517321 1.0617726 1.9389338 -1.9270085 -1.0063356 0.099697396 4.972568 -3.5489902 -1.2271662 -3.9593759 -2.030447 2.0223904 -1.2323662 -1.4443367 2.2647126 2.8709192 5.06194 4.7307773 1.5102131 -2.2592046 -1.2741987 3.9685454 -8.570426 6.3862705 5.4677143 -3.5791168 5.092842 4.883139 -1.884928 -4.212254 1.9681762 6.0580955 0.83006287 4.1383886 1.8032446 7.8964596 4.5586696 -2.1566606 -0.6641709 0.67819244 4.2726364 4.21143 -4.832888 -2.7004914 5.7456746 -4.000261 0.27252465 0.75982976 -0.7002941 -6.710193 -0.3260702 -0.9715248 0.4660541 4.6815004 2.9728887 7.626702 -3.4098983 -7.9634175 2.482398 -3.1811924 -3.704605 1.1425294 -2.4609087 5.399404 4.037713 -3.4691484 1.5246614 -0.2745371 2.9969459 1.8652556 0.6584569 -1.0240482 -0.38371143 3.66999 4.0454946 -2.7921176 -0.18975325 0.39060116 0.6227855 -4.800307 0.5872746 4.285075 -0.34928867 -0.64799786 0.05804546 2.012886 2.397681 2.9542184 4.813418 2.3928921 -0.45639873 -0.64956856 3.833815 4.276613 2.1170938 1.9444764 0.98076534 -1.0466944 -0.7918364 2.764902 3.979579 2.3236396 -0.43853307 1.1552199 -1.362521 -0.028319582 1.0599725 0.9061243 0.957101 2.0548437 -5.0455003 3.0488753 -1.3565199 -1.1681173 -3.9838743 1.1466047 -1.9718529 0.32256648 1.7291298 -3.7773821 3.9609017 -5.473089 -0.7509629 -2.9162755 0.47681412 -3.2064984 -0.38677275 2.2288408 -1.1744738 -0.44112933 -1.1310866 -0.13501884 0.4201613 5.158786 -0.7385916 -3.4619904 -2.7995667 -2.1692805 -2.438093 -2.6521587 0.30197942 0.6998547 -0.6552962 -0.20187542 1.0237169 -2.1663437 1.6947639 6.7278743 1.1411505 -2.2531009 1.9781634 1.4970684 -0.9120292 6.306457 -3.6058686 -3.458226 -2.0708354 -0.53762496 -4.16798 -2.3725922 -0.21493769 -1.5958401 -0.14875147 3.2865114 -2.1848605 4.368272 -1.5266324 -2.9279845 -0.17242678 0.19891718 1.7586197 3.1048546 4.2799478 -1.0337199 -2.0911636 0.0036702827 -3.8550076 -5.777143 0.5134429 -0.37725043 -0.14452474 3.5961893 -1.8100064 -1.8294351 -1.7653735 5.7022734 2.7978058 1.1722325 -2.295192 5.926432 -0.8626517 0.9602364 -4.4963717 2.653122 -1.3356805 1.8051693 3.9083755	Tuberonic acid is an oxo monocarboxylic acid that is (+)-7-isojasmonic acid in which one of the hydrogens of the side-chain methyl group is replaced by a hydroxy group. It has a role as a member of jasmonates and a plant metabolite. It is a member of cyclopentanones, a primary alcohol, an oxo monocarboxylic acid and a homoallylic alcohol. It derives from a (+)-7-isojasmonic acid. It is a conjugate acid of a tuberonate.
15047	-2.6489823 4.9096427 -0.1899521 1.4960103 0.1033039 -8.892255 0.33011952 1.9000236 5.631083 -0.03352172 0.1533758 -4.242914 -1.7269624 7.486815 2.0687807 0.0096863955 2.4145563 -0.53819937 -12.7432375 5.67322 -3.6536636 -6.239384 -3.7561133 -3.6491773 -3.793537 0.09435769 0.46504483 4.176326 -0.05499778 -2.8949027 0.4392744 -1.9255104 4.010236 5.0140085 7.5483155 2.3380659 -0.73309004 3.371293 -0.26332182 -0.32876325 -2.1521704 0.67128295 -1.2922425 -1.7022965 -1.6250923 -1.0492427 1.2651078 2.6856658 0.7923341 6.726135 3.8540788 -1.517753 3.9494638 1.6551867 3.9009573 -2.4575648 -1.7294834 -0.36190695 -2.774156 -0.80762535 -1.8777194 -0.264413 0.49252072 1.9789155 -3.3065214 0.30564672 0.53103507 4.5537934 -0.71575284 -2.8239014 0.79927576 2.865348 -2.839589 0.19275257 -0.2988549 -2.8672445 -6.8751655 5.592635 2.0868511 3.7543821 -1.5269206 -4.01622 0.17218016 2.4781258 -0.386112 -0.6171014 5.2072062 0.6819416 3.6550834 -3.1963496 -1.2439382 -0.23625167 -0.32311794 1.2385596 -1.413355 -0.19259357 2.536514 1.2837148 -2.2420022 -1.773819 0.8552004 -1.2429924 -7.8603425 -1.0024931 6.6373444 0.09645845 1.9493186 0.05864632 0.073296964 2.0147636 -2.7951882 -1.1272128 1.085488 -2.31079 7.3309827 -4.8976684 0.5369281 0.8498278 4.671187 5.5643563 4.5950513 0.6450876 -8.206458 -2.3977761 4.404509 -7.411316 8.010807 3.3772292 -3.036074 5.2249856 3.0982728 0.87083584 -7.095327 5.378795 12.120655 2.6177115 3.9481075 -2.2185562 6.812044 9.562244 -2.4818413 -1.6809888 2.1954548 4.8880434 10.812115 -2.0722616 -3.0437167 6.151241 -6.94781 0.87599796 5.1048117 2.317198 -11.497562 0.3098868 -0.3510347 0.60499346 10.049734 1.5554906 5.7378936 -5.3968163 -5.7431746 2.3119261 -5.937719 -2.3366327 3.6975155 -4.4920883 11.8314085 3.6072147 -3.8331223 -1.9723431 0.21046907 2.4435108 5.0054 -3.9354553 0.5497736 -0.9096202 4.4167905 4.51959 0.063891985 1.8721843 -1.6568493 -0.5079385 -4.263941 -0.7814944 3.2913659 -4.6370096 -0.09260878 -1.1746746 0.97135824 -2.020185 6.289162 2.940289 0.49032605 1.2629538 -2.9309375 4.027927 2.1009252 -1.37254 -1.2803717 -0.3923089 1.8931377 -4.730126 3.965567 4.9922543 2.075522 1.620254 -0.22952473 -1.8509789 2.2437356 3.9904783 2.0252082 2.8546097 -1.1652172 -0.4481334 1.8974732 2.7736037 -0.4493181 1.8897724 -0.45974234 -3.5892386 -0.55228335 -5.0737453 -1.8338604 1.7830467 -4.3807592 -5.379732 -1.9023106 -2.7390258 2.1056848 -2.1312022 -0.1565961 2.4709623 1.6383177 1.4703999 -2.167723 -0.9280882 3.932232 0.39673704 -2.4860234 -2.0833044 -0.40136993 -5.6191783 -3.9277544 -0.9230732 3.7788203 -0.1886812 2.1357088 -1.3669525 -0.82882774 0.50369835 3.9364924 3.1982865 -2.1598115 3.283691 0.05998911 3.199288 1.9223005 -9.169794 -1.9952878 0.47241524 -2.9179473 -3.9387665 -1.8510283 1.5329751 -3.1427472 -1.0681301 3.236102 1.3505473 2.8730524 0.0032729525 1.6550534 0.3569354 -0.39162365 2.9415786 7.278902 4.475201 2.9067283 -0.8154946 2.2639465 -0.28614253 -2.1559455 -3.3660448 -2.0936856 1.667897 5.305571 -5.365704 -2.9088125 -1.0446724 6.605826 0.8680682 0.5907258 -1.6763006 9.142242 -1.6242647 1.7991633 -4.94917 -0.06152513 -2.1367333 3.052771 2.5852404	Pseudouridine is a C-glycosyl pyrimidine that consists of uracil having a beta-D-ribofuranosyl residue attached at position 5. The C-glycosyl isomer of the nucleoside uridine. It has a role as a fundamental metabolite.
6420237	3.6963453 4.894413 1.9867606 -7.9754663 -0.0329175 -4.029156 -4.270253 6.481103 -5.603795 5.5667486 6.6687884 -6.7959642 3.2873993 -2.8596182 -2.6278057 -3.7227638 1.2796211 4.782084 -9.38842 -0.3914309 -4.5332203 -2.604037 -0.32654458 -14.315679 -4.3143644 4.260898 1.2671448 10.297197 -6.83743 -4.6878066 0.6775023 -5.0366774 -1.7528377 5.745864 7.737159 4.596207 -4.6278305 15.8201275 -1.7055691 6.805394 -2.4092627 -7.7196965 -0.093378276 -2.4104118 -8.698078 -2.9997745 -3.312049 2.9271398 -1.4094982 7.193228 8.944701 2.2472258 5.716081 6.6053267 5.011326 -6.2919536 0.7451134 -0.88517416 0.68133545 -2.0910816 -2.9182715 -9.73849 -0.91709083 14.619464 5.755595 2.3655667 -0.4294191 -3.4411416 6.4350715 -0.8209901 0.80891395 -1.3428547 -5.488234 7.1141224 -2.922545 0.94738775 -4.8126197 7.8355904 1.7551422 2.6536484 -8.775072 -2.362158 0.3908616 7.4677854 2.8896818 -0.9761107 1.5980916 3.596958 13.868594 -5.6138506 1.6527709 8.234816 5.527195 1.5842205 0.2706883 -2.7320776 3.313225 -3.0777922 5.796889 7.709876 7.122923 4.2648396 -5.672238 -1.6308911 -10.979384 5.2237678 2.438515 -0.9146509 3.0320687 10.417963 -3.3745039 5.1015267 -9.892909 -1.1571254 0.121091366 -1.1946559 -2.6544235 3.6166983 6.381879 9.534395 10.479132 3.2165306 -6.505759 -2.2237444 3.3844752 -15.548358 7.489962 8.819556 2.1356163 6.1889057 10.969357 -8.978879 -6.091093 6.4680905 7.524906 -0.84132737 4.5389447 3.8110895 14.849107 0.62188196 -7.5947895 1.2318405 -0.7788734 4.9661617 11.991691 -16.79349 -5.641158 11.977047 -9.330414 2.6721218 2.2499387 0.7468571 -6.6623683 4.0505395 -3.6045694 4.180239 5.9339614 12.958738 16.386595 -1.2907518 -11.771604 2.870347 -5.90875 -7.496879 6.775956 1.216647 7.1896415 10.569997 -6.0926695 7.971467 5.068367 9.31432 -2.0822082 0.09743175 -2.2893066 -1.5261523 15.033169 5.384894 -11.664369 -11.821999 1.8356664 1.4865783 -4.942506 1.2530795 8.240541 3.5649478 -4.581228 0.59691465 4.4812636 8.141181 3.6621153 12.928188 -2.019519 -0.70108867 -0.7183933 1.7850063 3.604056 6.5118785 6.4440155 3.2601974 -9.435337 -1.5987599 3.7943416 5.368522 0.33821654 -8.786182 1.4301307 -0.04144503 -0.25143176 2.3339899 -5.080863 -1.2727476 5.4222136 -10.739696 1.4486456 -0.577484 -7.0616164 -3.3017008 10.849983 -1.1938776 -2.5456498 8.756099 -6.57406 6.528966 -20.029297 3.4231923 -5.1691136 0.7273054 -6.6088448 7.246437 0.25433126 1.9567833 -4.4069953 -6.416102 0.98445493 1.9378271 12.187639 -0.4386538 -5.604587 0.16712001 0.23898971 -1.9897588 4.7315297 -4.4513044 2.368785 2.7031827 2.9825041 -2.4687154 -4.515081 6.894906 5.2300887 -0.064564794 -0.41476426 0.38338012 1.8176956 -2.947233 5.2999096 -9.576108 -5.849829 -4.2658 1.1034684 -5.891793 -1.6768503 -8.440052 4.8815866 -0.164648 0.6138902 -5.479366 6.5252233 -3.1000357 -6.8514543 -4.4271054 3.408178 3.7765756 0.8934689 9.663879 -4.7574973 -3.378257 7.7468762 -4.1021123 -8.374301 -1.8474163 -5.7962227 -2.829135 7.6517096 3.3753676 2.111557 -2.467583 6.4335346 6.0211177 8.842458 3.2935956 7.907583 1.4437437 5.232826 -6.994192 5.642316 -0.65531254 3.7251894 7.2540855	Allyl octadecyl oxalate is a diester obtained by the formal condensation of both the carboxy group of oxalic acid with the hydroxy groups of allyl alcohol and stearyl alcohol respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a diester and a member of dicarboxylic acids and O-substituted derivatives. It derives from an allyl alcohol, an oxalic acid and an octadecan-1-ol.
53493447	6.8750095 5.289743 -2.2388012 -1.760229 -6.553783 -6.735712 -6.0623956 -1.8767128 3.7433047 11.701262 14.450101 -11.011642 -4.0673084 15.9929285 7.8964143 -2.6694856 17.141077 -3.3732247 -13.100327 7.131785 -6.0504947 -16.247995 -9.361085 1.730991 -9.598123 1.9950593 -2.059859 18.916258 -3.282823 -9.812429 1.863313 2.4997466 -3.2808995 9.584881 12.831381 1.4652895 -2.6699464 8.111063 -5.9192863 -1.435523 -8.088953 6.798996 21.946407 -6.585437 -4.403198 -1.7085706 2.9230592 -2.8668745 -4.8338804 6.3876114 8.75338 -7.015159 7.1645966 2.9012878 0.43587074 15.629661 -2.985739 11.326018 -2.4739366 -2.2429843 12.240343 -10.466193 -5.18893 17.170012 -8.219722 -3.8717458 4.112157 5.571614 2.9853427 -4.0638113 -6.7031198 -0.5203686 -10.286456 -3.5601852 6.0821047 -6.4103494 0.76432824 16.528337 6.9088984 9.724873 -2.0582597 -3.4393883 -2.1657624 11.444509 3.6979876 -7.624322 0.41381043 -5.854599 14.988436 -3.5240788 6.950612 -2.9906788 -7.726222 3.6796644 0.1656577 8.376389 1.5114754 3.5244792 -10.397589 -3.1204164 -0.8960043 -14.598161 -8.433754 3.100101 6.658572 7.8367267 -9.16725 -14.9973755 -4.34114 11.466235 -13.434257 7.6694255 3.2750633 -3.4706914 10.167813 -5.652935 1.0501937 -2.927943 5.1057615 14.259125 4.762679 6.0968223 -6.1109242 -5.34205 14.3987255 -14.72522 14.035837 2.0501766 -3.1154807 10.866182 1.3084228 1.4257199 -12.78811 3.4380064 11.09181 7.111402 5.810832 3.7661884 14.237636 10.543024 -10.28932 -0.14378998 1.4609735 4.7761965 4.7369432 -10.496127 -12.543384 6.5218124 -3.4708843 -1.7608798 -6.3029337 -5.8445554 -6.9514856 1.9560623 7.2263417 -0.5234183 5.2886214 6.061694 10.649155 -5.0935526 -4.0343776 3.1573143 -8.755803 -2.3518558 -14.926318 1.1853259 14.485785 3.037171 -10.295504 -5.4044714 5.7812705 9.891327 1.0539794 1.4979469 -3.608026 -3.5998268 0.53183997 10.259573 -4.085716 2.4315073 -6.064205 8.468176 -11.787879 -0.46999198 8.346453 2.4548168 -11.101826 5.273394 2.4225998 2.004693 12.547009 7.608872 6.7639976 -8.446796 6.365446 -1.775582 13.984708 -1.6743996 2.451352 3.1898935 1.122537 1.1032679 8.088742 12.723192 4.515156 7.140314 9.498151 -0.9705683 5.2471423 9.400082 -1.6911688 0.0025357008 -9.462526 -9.456223 6.741281 0.2541868 -0.35824156 -5.1153636 2.109716 4.3331175 6.156525 -6.815771 -9.786803 -1.0037794 -0.6072802 -13.211405 -1.9492521 5.1772656 3.879441 10.140322 0.08324318 6.600816 4.7635484 -6.453504 2.4826045 4.833114 6.2564507 -0.7328684 -7.902831 -16.223455 -6.0712256 0.67624295 -8.620283 4.4211164 -10.968028 -4.245448 0.88810104 7.3485017 -7.9436693 -8.023578 1.1175305 3.8815677 -2.3931265 0.20145302 -0.32086998 10.630159 6.63214 -5.540321 4.538833 -2.371105 -10.325348 1.3420438 -7.1898494 1.670976 -6.3575845 -9.095832 3.3244507 -0.6057971 5.768259 -3.106268 1.4410188 -1.9685112 -5.4174714 17.370438 10.910258 -1.4584031 -3.0494595 3.562968 -2.09409 -8.8640375 -15.634782 -5.0350156 -1.1128346 3.4864984 2.5740082 -8.112109 -12.556162 1.1072298 14.552985 6.159927 10.081872 -4.0225067 18.858934 4.3575263 -6.9062862 -16.90896 0.9722823 -4.7807655 4.798477 9.295087	Fatsicarpain B is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by a sulfoxy group at position 3 and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a plant metabolite. It is a monocarboxylic acid, a pentacyclic triterpenoid and a sulfuric ester. It derives from a hydride of an oleanane.
10874923	-0.7074953 8.36433 4.3131375 0.16777001 -1.6231415 -20.366407 1.5969713 -0.517079 11.83509 6.6781816 0.19228248 -7.0486836 -9.139998 8.934955 6.0378504 -3.1018105 6.758441 -8.756224 -29.253767 14.3113165 -6.6593394 -13.969728 -12.934973 -5.205483 -12.025333 2.1845949 0.34186026 7.712783 1.1655229 -6.7326555 1.6136014 -1.548641 4.0302987 10.8023205 20.520458 -2.2983325 -6.4165354 11.59135 3.299258 -1.1388682 -14.202532 3.9223073 -2.556219 2.536102 -2.926453 0.3778929 0.14035356 6.184837 -2.8661113 22.047476 8.210262 -5.757847 10.735518 1.0089816 16.763676 0.9102826 -6.503322 9.787711 -5.7414136 -2.3608706 5.0687714 -8.42205 0.06599671 8.733988 -5.827867 -0.93512285 3.7148287 5.4825244 -0.9156163 -9.354267 -0.17335336 6.602956 -10.640994 5.514011 0.6783208 -7.4579897 -18.046097 13.383929 -1.4496388 3.6453507 -9.29772 -8.1168 -5.7858934 4.78199 4.345409 -3.2877326 11.467157 2.3365145 9.683876 -3.8764446 0.14337648 -0.5913662 -1.618303 1.9705342 -1.6877149 -5.384149 9.600324 1.8276751 0.82683367 -4.5845566 10.902121 -0.44040745 -15.435753 -0.52243763 11.633184 5.362949 1.1581573 1.441122 1.11836 6.1969886 -8.259139 8.359405 6.6860037 -3.0136135 16.394508 -10.245662 -5.6936584 3.2354252 11.869768 8.441588 9.961949 2.927586 -14.593308 -4.142504 6.4099684 -22.14146 16.716904 9.064722 -12.80506 8.819766 -0.011346042 2.2726784 -13.06652 17.257301 22.261171 3.8352003 7.8197484 -4.2275376 14.775462 14.063342 -10.129856 1.9164834 5.661716 3.961441 25.219444 -6.4726014 -10.695913 19.231995 -14.724476 3.6404886 10.402879 4.7287064 -10.590205 2.72331 -0.6370214 8.156276 20.66857 12.426121 19.718716 -4.1153708 -19.55208 0.26380837 -9.779535 0.969129 5.6658797 -3.6955464 33.035763 8.821107 -11.442903 -0.9917592 7.7687764 11.822053 8.674548 -4.1305776 -3.2930157 1.5152196 14.618497 12.224662 -2.3690777 -1.2869465 -11.961629 3.2766461 -10.130331 -0.47949654 1.5987155 -3.9948862 3.228596 -10.564704 4.2155466 -1.4603319 8.261263 7.757499 1.3660676 7.141708 -0.074352406 9.83592 2.6525326 0.40215987 3.0511572 3.2025285 2.2764997 -1.6036513 7.516398 15.189142 8.143803 -1.5742614 -3.557708 -0.5775901 -0.16654906 10.43292 1.5243793 -0.6630887 -8.891998 -5.2419295 -4.7478976 9.579695 -2.040623 1.9355695 5.7530575 -6.602149 -2.5469081 -5.1847568 1.8879967 10.382202 -6.141863 -11.013522 -11.068505 0.6448812 6.2560616 4.556144 1.5295942 3.529969 4.813443 3.598299 -2.8713295 1.9112664 11.819466 0.015714854 -15.165234 -7.1505184 -3.688437 -5.281521 -1.1895268 -0.84833944 8.253589 2.327583 2.131064 -8.188735 -3.9309547 -1.9572709 3.1472747 3.9060254 -5.421108 6.8307424 9.497048 10.69401 -0.3427986 -18.761272 -7.6984606 3.7851436 -9.156052 -6.7465143 2.1555219 -1.8840399 1.3967634 -6.5649977 7.9453945 4.981398 11.267783 -0.7246118 -0.19595806 1.403678 1.1273334 0.5997262 18.45901 14.248673 0.8556293 -6.271189 7.615714 5.921113 1.2960986 -6.751541 -0.4150869 0.29216415 11.870722 -11.653149 -7.9410205 -4.659181 13.215443 5.193215 4.0295515 -7.112585 20.15089 -1.6209581 6.1188073 -15.336216 -2.1053183 -2.943365 9.687701 4.5030975	2-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-N3 is the N-glycosyl compound formed from the deoxy trisaccharide 2-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an azido group. It is a N-glycosyl compound, an azide and a deoxy oligosaccharide derivative.
10457	-0.12143077 1.8699666 -0.7727834 -2.8225796 -0.6075865 -3.271327 -0.1215795 2.8606164 -1.611958 1.2010148 0.6397767 -3.7877896 0.1638138 -1.3439786 -0.8674178 -2.6120145 1.0103949 1.0660863 -4.3018794 1.2060726 -1.940364 -2.5750363 -0.6091715 -5.425484 -0.7537778 2.529599 0.931155 3.1199112 -2.637909 -3.5699422 -1.1547167 -1.9844611 1.3501804 4.1737022 1.6846884 3.2484496 -1.4868942 5.8829637 0.12049098 4.565516 -2.265568 -1.0279872 0.22776788 -0.91243684 -5.448467 0.49529034 -0.7993331 1.5341413 -1.021946 2.876673 2.5256133 1.5534883 2.2325487 3.9870572 1.8441845 -1.3113884 0.42975822 -0.64438045 0.66672534 -1.5928156 0.20364758 -4.5035586 1.2827114 4.7200456 -0.31227747 0.3580429 0.84201115 0.16530228 1.9761266 -0.48698184 1.5386794 1.5015237 -2.3708224 1.428212 -1.1157284 -1.6954253 -1.4781694 1.5257492 0.70235753 1.242818 -2.372734 -2.9656563 -0.5170099 2.906049 1.3672638 -0.9937472 -0.5632765 2.4826221 3.462775 -1.9399511 -0.020642325 2.742786 1.9973403 1.4121666 0.35539752 -0.20161942 0.7251699 -1.118325 0.40309644 1.2672446 1.5585881 0.5030222 -3.0178795 -1.8065846 -3.292442 1.7492993 -1.0573554 0.1677359 1.0099645 3.1507642 -1.4623162 1.7011104 -3.501758 -0.9870167 -0.4287662 -0.75269705 0.8824959 2.2265959 0.95132804 4.0750637 3.0254836 1.3232533 -3.0295398 -1.0013393 0.8376202 -4.1943717 3.0602748 4.012871 -0.4429765 1.6364866 4.0121355 -1.749304 -2.2371862 1.1790237 3.2427144 -0.47915655 1.186499 1.2225034 8.068248 0.37287503 -2.3921669 0.48470014 0.19439624 3.2919152 5.119283 -7.1756697 -3.1577325 4.046233 -3.2007554 1.4276516 1.4191611 -0.91222 -4.4356213 1.0890048 -1.2453339 1.5202898 4.324044 4.4841437 6.5241685 -0.71119356 -6.402417 1.00881 -1.9658827 -2.823547 1.8987347 -1.6556134 4.7752495 3.7257762 -2.745076 2.4802155 1.5748839 2.5399327 1.1518925 0.7653298 -0.853716 -0.22011395 6.5554714 3.0617151 -4.3847117 -4.4007792 1.9209023 -1.3306636 -3.5279937 1.6272681 3.9044225 2.4088953 -2.5047016 0.37702203 1.4867672 3.659628 3.554457 4.8480597 0.0057126377 -1.0110086 -1.41457 0.8909653 2.3483527 3.2657366 2.3149698 -0.58769643 -4.473574 -0.04743945 1.3595748 3.261767 -0.78998256 -3.0496774 1.3689847 0.7017203 1.1818941 1.368043 -0.44575965 1.1168919 1.5023172 -4.0052657 3.2480023 -1.436018 -4.4733906 -2.0336902 4.593462 -0.85621345 -1.4087503 3.318657 -3.5976307 3.659734 -7.0091133 0.7916997 -1.5322648 2.7930202 -3.2238054 2.4270868 0.3127297 0.66643596 -3.383215 -2.1347601 -0.022555865 0.99357724 4.6281643 0.38943112 -2.5003996 -0.08983416 -0.15448754 -0.6981165 -0.38565257 0.018858135 1.2883301 -1.6263263 1.0920441 -0.68355626 -2.546751 1.3767643 4.2585573 -0.29209608 -2.1403189 0.8894985 0.07986346 -1.0245637 4.041403 -2.7743053 -2.4196718 -2.5972714 0.8249064 -4.0957975 -0.24911423 -1.0887815 0.49669063 0.3896244 1.3028197 -3.0286095 2.6221888 -2.5263824 -2.722682 0.13781145 3.0635202 2.7192087 0.81290346 3.951198 -2.5077057 -1.7816799 -0.010741353 -1.8868136 -3.5235271 0.62321746 1.0504539 -1.8970813 2.9474514 0.006448202 0.43814632 -0.11735471 3.586239 1.3035858 5.3154 -0.8156324 3.131332 -0.61289275 0.32383817 -3.825037 2.1059983 -0.634525 4.1410394 3.0783155	Suberic acid is an alpha,omega-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane. It has a role as a human metabolite. It is a conjugate acid of a suberate(2-) and a suberate.
10541	-0.9290681 1.7919843 0.3259649 0.10881729 -0.18919545 -1.5783039 -0.45665622 -2.2493412 0.62514776 0.5284879 4.7234488 -2.8205967 1.4526525 5.1175327 0.9303539 -0.43518153 1.3601502 -1.2217733 -5.2470613 4.168747 -0.6287005 -0.97503936 -0.36892918 -0.94043374 -3.5310073 -1.0455593 -1.8724461 3.6535583 -0.7338195 -1.445646 0.27288648 0.23228374 -0.0122035 3.2533855 2.5749097 0.997097 -1.5809427 2.0278451 1.4445033 -1.150496 -0.19947258 3.0354035 -2.7379484 -2.1039836 -0.15958527 -2.3833675 2.0163987 -2.9538255 0.1293105 0.16188115 3.6903095 -2.6106014 0.57987714 1.2794055 2.4178417 0.42627454 -0.45594633 -0.5024641 -2.9495425 -1.8177748 -0.8001691 -1.6279019 0.108979136 4.785191 -0.1386325 -0.8443941 0.36298868 -0.052897952 1.5784247 1.0633558 -1.1742009 1.1822156 -2.7746222 1.9830146 -0.35831958 0.7233958 -4.566974 2.0199673 0.24438524 2.355905 -1.733795 -1.5488386 -1.1396368 0.30280724 -0.5833841 -0.991319 -0.32485065 -0.21881016 4.281294 -0.8411149 -2.2647636 0.5014772 2.629239 1.8298137 -0.8508763 0.7591866 3.376317 -0.4832188 3.113768 -0.6393316 2.10966 0.13046944 -1.5933927 -0.6333222 -1.5598714 0.8287349 1.4371022 -4.376888 -0.118676215 4.4553165 -2.3366327 -1.8164281 -3.4116335 -0.09701732 0.663051 1.3469193 -0.37920266 0.26991516 0.95251197 -1.6938114 1.548346 0.06918441 -2.2025785 -0.58814955 1.7950934 -4.369118 4.435244 -0.16551284 -1.4534698 3.1804678 1.2207079 -0.6244619 -2.6449587 3.313662 1.5212942 0.6101178 1.3441856 1.1345 2.5371075 2.2176046 -0.63832915 0.75483024 -2.4854667 -1.0042627 3.2967544 -2.9689717 -0.42600653 2.6481855 -1.2596121 0.7632148 1.0972494 0.6026591 -3.0290573 0.9621488 -0.007673107 2.6111405 0.8518716 2.2463145 3.0629458 -2.338684 -3.76417 0.35238492 -2.4145267 0.17307967 2.117203 -1.6157836 5.014549 3.9188 -4.065205 0.48616713 3.3613198 2.9050791 1.3961631 0.75202566 0.3380886 -1.3572952 4.261814 1.5954231 0.27687615 -0.43469423 -0.6104433 1.1010698 -0.6747426 -1.5258992 1.3615332 -0.78315365 -1.9898996 0.46814707 0.7444791 -0.64081115 -0.09035042 0.897773 2.215346 -1.983874 0.8268739 0.3674373 0.9913023 -1.7816892 0.3612396 0.0510785 -1.8393037 0.36454904 1.6936123 2.3339167 1.8267856 0.8095273 -0.3574705 1.5899742 1.5962197 2.407623 -1.6556981 -0.539274 -0.4760102 -0.167333 -0.91975695 1.4118873 -0.96034837 3.4185457 3.1424217 0.7740136 -0.14265862 -1.1919913 0.037581127 1.6489432 -1.8040974 -0.87409866 1.1394597 -0.77413875 0.66278684 -0.9002236 2.3428423 3.9309824 -1.2415984 -2.1282532 0.22858791 1.2547437 -0.3365145 -1.189523 -1.4154495 -0.020940665 0.3807102 1.3468673 1.3815687 -1.375066 -0.24384193 -0.8470727 0.63919544 -1.1937996 0.39420873 -0.8498548 -1.6625167 -0.6354786 2.3263345 -1.4013717 0.29052523 1.4724247 -0.7875578 -1.7457744 0.39103967 0.46276575 -0.49733937 -0.73287964 -2.0386565 -0.4632823 2.4391456 -0.62085867 0.030719995 0.8955294 0.20741391 -0.56045353 0.5256757 -1.353718 3.1567218 -0.40023288 2.7959754 -0.9725209 0.97787654 -1.165651 2.0081372 0.07685864 -1.6035494 -2.3574088 -5.542354 2.3561208 1.9289815 0.2549973 2.9990463 -0.7894508 -0.54605407 -1.6314611 1.4452875 0.1531 1.5801331 -2.109836 2.0314322 -0.24084967 -2.38021 1.9871091 0.13520308 2.3000603	Trimethyl phosphate is a trialkyl phosphate that is the trimethyl ester of phosphoric acid. It has a role as an insect attractant.
5487635	-2.9898825 7.180638 0.44886434 -3.371521 0.4546326 -22.193018 -4.065143 2.8245032 9.979945 3.5609982 7.2728753 -12.451595 -7.5121098 19.020227 11.934219 0.048887566 11.037985 -5.973949 -29.816504 13.60812 -8.195864 -17.453413 -7.5850754 -9.3829975 -4.4763618 0.5962524 0.059248753 12.899309 -1.1325159 -4.446971 2.064092 -1.464307 7.7692127 9.857238 14.18823 2.9952848 -2.9955883 8.770169 1.9539045 -3.3938758 -10.53598 3.6334653 -2.3109026 -6.2810535 2.1061602 -1.5515902 8.8025675 0.34810993 1.4752767 23.749987 10.838268 -2.7765133 9.008343 4.991512 7.863535 3.9434516 -10.004694 3.187888 -5.477496 -2.475176 -0.62855315 -8.975229 -2.1439433 5.5941443 -4.5197783 -3.0218372 3.9618955 5.736576 -2.784217 -1.0617232 4.3048196 0.8098376 -6.3121853 4.6278086 -1.6228658 -10.603504 -18.602777 20.957005 8.796364 8.798729 -4.7644877 -10.509176 -2.9473562 1.3401295 4.5523076 -2.6637206 5.4467177 -1.3231529 16.219606 -8.013122 -1.5510758 -9.075037 -1.6699518 0.6507769 0.5096173 -2.6358144 7.315939 1.8987956 -5.544588 -2.2164993 6.8783846 -9.44905 -17.476665 -2.6966271 14.53074 5.3889875 -1.4745286 -3.0432975 4.01351 0.18940735 -10.446424 3.2104146 1.684242 -1.1619806 20.018988 -12.228529 -3.2083094 0.88960284 11.581888 13.60857 11.853558 3.1760461 -14.718137 -6.697817 12.768792 -20.799953 14.69729 11.571966 -16.236933 6.8511386 0.95514804 4.0892005 -16.632517 9.489869 26.831182 10.537361 2.7391098 -7.5490417 13.486743 18.300241 -9.14738 -2.410045 0.5666768 8.838121 25.356312 -10.927367 -6.8439875 11.412139 -14.881289 1.727236 15.685438 -0.36678463 -20.716738 4.9177113 -5.7224007 8.440121 19.955353 8.126137 12.169959 -11.956759 -15.195038 0.928045 -6.9661603 -4.4937277 13.73813 -4.616708 31.643667 9.550702 -8.318884 -6.00082 5.76297 10.631857 12.764819 -5.5571747 -0.69190234 0.49552432 12.273976 7.9123125 -6.502727 4.362256 -4.168558 -1.4224288 -18.002022 -3.7391765 4.912549 -5.0640173 -1.6613357 -2.9926965 1.1654323 0.52107805 10.505012 2.7688642 2.8217323 6.1959257 -7.887994 5.214679 5.4345474 -1.4034772 -1.3716851 -1.7695311 2.810923 -9.262843 6.8258204 12.434402 2.633827 -1.5261576 -3.881916 -2.1782618 3.949282 7.640642 -0.78052783 4.1391683 -6.4994044 -3.0839639 0.406523 7.248995 -1.4597888 4.606567 0.67881674 -9.734854 0.32632637 -10.687934 -5.8792753 4.3062973 -8.157912 -9.509883 1.9108464 -1.0140826 6.1206903 -4.5246778 5.392604 10.503553 5.849941 0.12268911 -7.255095 -0.34387514 5.5192823 1.6308041 -9.766804 -7.574294 -2.0056977 -8.805821 -6.7772164 -0.21432701 9.740433 0.12537354 4.525627 -5.0555563 -4.3070807 -0.14647922 3.3120675 8.821502 -1.7818067 5.2047377 0.69799536 5.485956 3.3057246 -18.163927 -2.6498783 -3.5732927 -6.36208 -9.832468 -3.3147552 4.8390436 -7.4051867 -3.5862155 4.5222826 3.17652 7.4069014 5.516003 6.164947 -2.506047 -0.9910744 12.640008 21.184122 8.959399 4.924923 -0.08266863 6.63447 2.9243534 -8.130724 -10.49958 -4.0398636 6.78621 12.4089775 -13.195742 -1.8711103 -3.8430047 16.638363 5.3398952 2.2351604 -3.7903945 20.408432 -2.5019312 5.520022 -15.313258 2.082863 -6.894371 8.094 6.0265846	Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside] is a quercetin O-glucoside that is quercetin attached to a beta-D-sambubiosyl residue at position 3 via a glycosidc linkage. It has a role as an antioxidant and a plant metabolite. It is a quercetin O-glucoside, a disaccharide derivative and a tetrahydroxyflavone.
23252151	-1.4852948 2.8680995 -2.69471 -4.6310396 -2.8291686 -4.3047843 -6.3182693 4.851992 2.0868204 4.177573 9.435575 -10.009437 -1.0007435 15.079608 7.1763644 -4.6296206 9.896474 -1.1717472 -17.840452 1.6863376 -2.7710962 -10.56751 -3.934825 -6.9619045 -0.82379353 -0.21455534 0.4417819 14.815155 -3.9280555 -5.5377197 0.65318054 -1.6645318 4.653483 3.3327088 5.8901687 5.5888 0.43870696 4.5010486 -0.75296706 -3.2775664 0.61583954 2.209497 1.255383 -11.801624 -0.6029271 -1.7348086 6.879148 -1.8921537 3.4136658 9.98536 6.4292655 -4.4213786 6.3340516 7.646503 0.76934505 1.8840554 -6.152569 -4.7429004 -4.4932094 -3.4856844 0.7338096 -3.524194 -1.3277144 6.835909 -3.0781207 -0.8203329 3.3336375 3.42391 2.8887823 2.6133144 1.6429942 -1.159348 -6.143177 -0.14173214 -1.0174965 -2.9284313 -7.2233763 12.935925 9.637059 5.9221544 -0.9610326 -3.7273061 0.5565969 1.5231574 1.044817 0.049724042 1.531407 -3.3065498 11.540926 -4.6756463 -1.3704059 -3.7446 2.3287225 -1.4059232 1.8193859 3.136367 4.170509 2.72421 -2.75569 -1.277046 0.20110002 -10.125035 -10.128693 -2.5106175 5.1364293 4.7018127 1.8545187 -5.370526 3.9863844 1.3264337 -5.569005 1.2457047 -6.031535 -3.4009717 8.201378 -6.9994154 0.058546305 -0.88230455 4.295783 12.730585 6.625332 2.2651768 -3.4779942 -1.7231803 8.193896 -13.558343 9.755074 5.729569 -5.0397677 7.768326 5.7674193 1.7509906 -11.584337 6.8667374 14.831223 5.1540074 -0.6876572 -0.44793153 10.898564 13.454561 -6.643297 -4.02942 -4.2264204 8.118945 11.254666 -13.367753 -2.30892 3.7688074 -11.177684 -0.41087103 4.0248876 -2.2317448 -18.697157 4.0163603 -1.6726785 -0.30753076 9.006923 7.3277016 6.83921 -10.38509 -7.554779 2.0325594 -4.215948 -8.726196 7.9445624 -1.9597719 11.576661 8.764134 -6.3676224 -2.2712946 3.3982584 7.9095 5.7733984 -2.0927634 -3.3197904 -3.0290594 7.1524754 5.7633944 -4.168886 1.1651578 3.192341 -1.435113 -10.481059 -3.663806 5.388242 -1.2966679 -7.0056567 5.798267 1.2739114 0.9879693 5.591902 3.297939 -0.16970266 0.19976686 -2.4383385 -1.4153492 3.1825874 -2.2768223 -1.4705228 0.5895416 0.34132516 -6.380774 2.204003 7.1403704 -1.7368112 -0.3015046 0.8213644 -5.1724963 4.32801 2.2908154 -5.125123 6.3161592 0.3486999 -4.252665 3.9982429 1.2965432 0.92487967 5.529035 0.492226 -2.899497 1.9813336 -5.705617 -8.700024 0.6626049 -9.271664 -1.4831047 7.48071 -1.5578203 3.436672 -4.092936 4.297143 9.287743 1.5687306 -4.5690575 -2.8375373 -1.811962 1.5174217 -0.37562245 -3.693075 -5.5806246 1.8983388 -4.204334 -5.949668 -1.4672139 1.8901138 -0.8371109 4.2693267 1.8597662 -4.408937 2.3877263 1.6011597 4.973283 3.6035397 -0.6755844 -3.8584824 -1.7438437 4.673852 -8.169102 0.99251926 -8.477902 -1.9963619 -7.5406456 -5.0001507 5.204194 -7.326054 1.7937626 0.19242617 1.2294874 1.8721799 3.6678157 4.444844 -4.5930824 0.4038872 11.1731825 12.022135 0.377154 3.3965287 6.1631804 2.4598289 -1.2388728 -13.694149 -4.091304 -8.529638 6.330517 6.43509 -6.7158127 -0.54998934 1.658188 13.057809 4.693207 3.8460712 0.54936713 13.198118 -1.4529204 0.45875788 -8.985192 2.2542577 0.5943681 2.5036638 6.0533333	Variecoxanthone C is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a (3,3-dimethyoxiran-2-yl)methyl group at position 5, a hydroxy group at position 8, a hydroxymethyl group at position 1, a methyl group at position 3 and a prenyloxy group at position 2. It has been isolated from Aspergillus. It has a role as an Aspergillus metabolite. It is a member of xanthones, a member of phenols, an epoxide and an aromatic primary alcohol.
4633	1.5057353 4.9885335 -1.0947354 -3.1748116 2.9096217 -3.4809723 -6.061612 3.0882215 -5.23038 4.76845 5.8343177 -6.959502 1.5413731 1.7609093 1.8756483 -3.7251573 2.6853175 1.1218635 -10.4088545 2.5999582 -3.7243865 -3.5577896 -0.27819163 -8.392805 -1.3423285 2.747757 -1.7043359 7.30853 -3.0038168 -7.589575 1.2428539 -2.4328766 -1.3564999 5.896914 3.2828004 3.9536371 -1.6253896 9.451677 0.39865345 1.3005996 -3.202078 -0.33803052 -1.7365445 -5.5937777 -2.1484764 -0.7906671 2.7878487 -1.9919889 0.1275022 5.099244 6.6810303 -1.001813 3.4872756 3.9475012 1.0173628 -3.1760786 0.39781106 -4.5731177 -2.700546 -2.044647 -1.6737901 -4.2893944 0.78823185 6.540745 1.9919293 1.48808 1.2671622 -2.7470264 0.24190032 3.957924 0.15081984 -1.7985578 -4.8358192 3.1371179 -2.9917126 0.3526892 -2.9390197 5.6499414 5.790078 4.377744 -0.99884963 -2.227188 -0.23919939 2.7775748 0.51328677 -1.5238094 1.8214545 2.2482724 10.147577 -2.0703084 -0.5244833 1.1467015 0.116891846 -0.040376514 0.67383134 0.8981669 2.2462976 -2.085794 2.677659 2.6548839 0.26193932 -1.8132892 -3.680642 -0.55529076 -2.8950133 2.8131638 3.528163 -3.9656773 0.09035846 6.5093246 -4.631635 -0.30735904 -8.083728 -1.625838 5.584933 0.026230663 1.4548204 5.018419 1.1424799 6.025064 6.091608 -1.3628345 -5.169282 -1.4363896 5.413556 -10.285201 8.67832 6.078377 0.93276316 5.874975 9.330616 -3.2847977 -7.548429 7.1851587 6.754056 4.095767 -0.2507193 -0.38814542 6.9630747 3.9031582 -5.0356483 0.54056466 -2.4876683 0.7064575 7.006158 -9.016749 -1.4506775 5.2624874 -5.6205134 3.2208848 5.019256 -1.2925545 -7.5963006 2.262254 -3.5313864 1.0850343 6.078298 3.4687753 7.2670236 -4.266805 -5.7440434 -1.4193587 -6.18337 -3.3745813 8.265135 -1.9133022 8.199028 7.694452 -5.716258 2.0186627 4.613556 4.2989197 4.4078975 1.4201005 0.8682423 -2.3886733 8.862692 4.7558975 -8.182952 -5.251096 3.1426115 0.9004562 -5.857261 -2.0413961 4.736567 1.484375 -4.4297886 4.636666 0.7318159 3.0064583 3.5876212 3.1448274 -1.459404 2.1382427 -1.7079333 -1.9896591 1.595812 2.0668821 1.2284173 0.804652 -2.406056 -5.728212 0.52841556 3.4903789 0.56704646 -1.3160647 0.60603726 0.31963348 0.9589064 3.7430062 -5.151684 4.102339 5.665964 -2.6919656 3.7647295 2.5853653 -3.3828175 2.066416 2.3936737 -1.7637594 0.27344993 -3.1194112 -6.834016 1.9786066 -10.531063 -0.06859748 2.0780056 -1.2554145 1.058378 -2.0817902 2.4968293 6.7173753 -1.73911 -4.8008456 0.2382127 4.072623 3.4127316 -0.56478107 -0.23581101 0.27177238 1.7104102 -0.28793776 1.958104 0.54383004 -0.55384487 -2.8326616 5.0542383 -0.24183771 -3.1547806 4.1587763 3.8090355 1.9304798 4.6502895 0.33467245 -2.571229 -1.309333 2.6797235 -4.802687 -0.55252945 -5.836132 2.62792 -2.5652459 -3.8110228 -1.759322 2.6941602 1.1918613 -0.30236867 -0.79132134 3.0352616 2.4395483 0.07501488 -3.0163174 4.443194 3.334572 8.58007 -0.5617434 -1.1530708 -0.48218963 3.3990908 -0.8223064 -4.957359 -5.2235384 -3.0008461 2.8166656 5.833925 0.49307942 6.2193136 -3.0524306 2.940691 -0.09110757 3.5860572 3.192185 6.553393 -2.7714682 4.5961103 -7.048601 2.2607522 2.1845877 1.589863 4.895856	Oxybuprocaine is a benzoate ester in which 4-amino-3-butoxybenzoic acid and 2-(diethylamino)ethanol have combined to form the ester bond; an ester-based local anaesthetic (ester "caine") used especially in ophthalmology and otolaryngology. It has a role as a local anaesthetic, a topical anaesthetic and a drug allergen. It is a benzoate ester, a tertiary amino compound, a substituted aniline and an amino acid ester. It derives from a 2-diethylaminoethanol.
5460527	-0.12609217 -0.073979944 -0.3616336 0.44158012 -0.8900124 0.7815043 0.4751813 -0.25336683 0.08361903 -0.0060574915 0.24994574 0.052581616 0.54431546 -0.39511716 0.17111781 -0.4925499 0.11948848 -0.31768605 -0.7386587 0.5061195 -0.093208134 0.2896788 -0.24099319 -0.15335722 -0.7205851 0.011485547 -0.41779307 0.16575246 0.33819443 -0.88913643 -0.278562 -0.04143864 0.27259368 0.4432633 0.75162417 -0.5843235 0.3261567 -0.2583071 1.0870513 -0.49115133 -0.2312974 -0.21120605 0.056717217 -0.3066614 -0.41626158 -0.06091109 0.6673141 -0.455447 -0.41217798 -0.38459936 0.75207746 0.07149875 -0.0152199995 0.25891078 0.057157397 0.3266465 -0.14558867 -0.42867905 0.021996282 -0.15922557 -0.18651783 0.073119804 -0.07938065 0.51194006 -0.36628246 0.6365095 0.26305115 -0.081932224 -0.043690443 0.23920375 -0.18211745 0.5875671 -0.43530113 -0.30798608 -0.79720193 0.4938123 -0.35044312 0.21812779 0.02068916 0.57277393 -0.14138052 0.060817342 -0.0509604 1.0322367 -0.18949836 -0.3249111 0.05746347 -0.5875617 0.6181352 0.09271035 -0.20186003 -1.0094594 -0.039537877 -0.17472282 0.26057702 0.036625035 0.71534884 -0.5496625 -0.25496298 0.22283305 0.7573081 -0.06315982 0.10833317 0.03560351 -0.08649784 0.0017334223 0.556251 0.2942318 -0.38852054 0.46029332 0.13762274 0.35332155 0.017128179 -0.19511609 -0.3579398 0.49889085 -0.08484622 -0.07092716 0.24135017 0.23111668 -0.4669671 -0.4593293 -0.03410081 0.24467787 -0.33688658 -0.2046336 0.20543683 0.29075846 0.1452145 0.10501468 0.41338152 -0.76695657 -0.56297517 0.114808604 0.2448295 -0.22654471 0.16122873 -0.45407438 0.29277188 -0.052370004 0.13251455 0.7587549 0.5192027 0.15102565 0.55984336 -0.28605118 -1.0007626 0.5437125 -0.13222617 -0.058947228 0.16844821 -0.2811201 0.08836764 0.31282017 -0.16218193 0.43128765 -0.025806367 0.37949115 -0.70461845 -0.06169647 0.3437281 -0.08502926 0.04343684 0.84905815 -0.124053136 -1.0431032 0.9497448 0.555019 -0.09496628 0.18590344 -0.5230658 -0.23657262 0.18417796 -0.041086793 0.50386757 -0.2595054 0.22667256 -0.31188557 -0.1777736 -0.2649068 0.090007424 0.049635705 0.31073853 -0.23664038 -0.24095364 0.4005676 -0.84435403 0.42018685 0.10961084 0.11369291 0.70191413 0.55735517 -0.16209081 -0.21412143 0.5002879 -0.045396373 0.44856218 0.13993803 0.8167537 0.059444953 0.56956977 -0.09389636 0.67269766 0.09048312 0.04296877 -0.4183339 -0.32794696 -0.35369408 -0.31014127 0.18755072 -0.0291076 0.6664079 0.33174115 -0.03286949 1.1085119 0.360761 -0.56097305 1.165707 0.48495057 1.1214558 0.9909906 -0.7617661 0.25621277 -0.30825424 -0.5593227 0.3969735 -0.28329575 -0.5129624 0.26087344 0.5439055 0.36193648 1.0198784 0.050954103 0.3485775 -0.030809194 0.016329646 -0.54398024 0.619125 0.19412418 0.12925582 0.4836233 -1.1806254 -0.3446101 0.3228076 -0.54078484 -0.1414057 0.49616027 -0.3461914 -1.0085359 -0.25227058 -0.12794837 -0.06428001 1.5892816 0.5040095 0.22690256 0.5125191 -0.08432737 -0.5069428 0.07510489 -0.40413982 -0.43333578 0.39640474 -0.5199285 -0.22689442 0.18737935 -0.5152992 0.30953395 -0.15045437 0.66877854 -0.2975201 -0.40390152 0.09971773 0.10285405 0.8042213 0.6322308 -0.7613656 0.3591466 0.9221136 0.07006012 -0.60716677 -0.104979485 -0.6108297 -1.0253342 0.2785586 0.7627208 -0.3283189 -0.6536428 0.12338519 -0.21082434 0.3296613 0.42018998 0.020466521 0.17346415 -0.24310693 0.5312551 -0.05390674 0.04216385 0.3945397 0.24434352 -0.11350697	Diazynium is a nitrogen hydride. It is a conjugate base of a diazynediium. It is a conjugate acid of a dinitrogen.
72936	-0.74743265 4.3788185 -3.6927848 -5.5138793 -3.5418527 -9.473288 -4.772606 2.4423513 -2.2524676 5.6076484 9.156216 -8.90867 3.576236 13.8277645 7.564021 -0.5077017 8.641767 -0.22748365 -14.744378 3.3787558 -3.9142816 -9.681472 -3.1594326 -9.440094 -0.9828365 -1.0057033 3.1637716 15.814034 -2.9421318 -1.8413804 -0.64720374 -2.2702265 4.0199656 4.176197 4.3149414 3.562411 1.4381992 3.2165432 0.19528675 -2.932378 0.34367424 0.3561731 1.3150485 -8.586851 0.5542858 -4.269647 7.2641087 -4.4919486 2.2465534 9.714015 8.050743 -0.8589626 5.486151 6.796416 1.3214616 4.0779605 -7.7940893 -2.8396266 -2.6795192 -2.9691293 -2.153229 -4.167954 -2.3894923 6.7743993 -2.793358 -0.37245154 3.9086475 2.217963 0.9114584 4.727897 5.8495245 1.973974 -4.70237 0.7100223 -1.3945053 -5.1362066 -10.649963 11.327714 9.82113 5.7714043 -2.415985 -3.594167 -0.91829133 1.6877981 3.162475 -3.622746 0.66944325 -5.523535 11.697935 -3.2804327 -0.73634446 -4.3332615 0.92346656 1.2793466 -0.20643815 2.905987 2.8780465 1.5549369 -5.300542 -1.3703735 4.6228156 -10.058051 -12.206192 -4.3217883 4.3334064 2.73438 -3.623526 -2.8180423 3.5286927 -1.0507005 -4.8811555 -3.7835696 -6.0929046 -1.5225922 6.2975826 -7.526497 0.602445 -1.2426188 5.3962255 11.355632 5.663086 1.7026994 -2.6170366 -1.5928283 9.089169 -11.309373 7.873817 8.11977 -5.733743 4.8216896 5.1343384 1.3098931 -13.835602 1.5209534 15.125398 5.1826615 -2.5042531 -0.6865727 11.197602 9.860425 -7.1101823 -2.9806747 -2.105595 9.562314 11.105918 -15.060322 -1.6452849 0.08077593 -11.911392 2.6936038 4.594355 -3.5956063 -20.83461 6.578294 -0.15391722 0.4471331 8.185174 6.103568 2.3508968 -9.5681925 -7.5589867 4.0173473 -0.3646614 -9.334477 4.7776737 -2.7182035 11.85901 7.8469477 -4.333571 -5.1551948 -2.7968702 6.660416 5.6556034 -0.8079422 -1.9845542 -3.3570707 8.442031 5.5158324 -4.883031 2.0219486 6.0971813 -2.357111 -12.771615 -4.3742175 7.184519 -2.5996437 -9.310499 2.584152 1.69031 3.4999328 5.2475967 5.209621 2.779987 -1.5675513 -6.8202457 0.9001113 7.8152704 -3.0242507 0.20729843 0.6864304 2.3158655 -9.874811 4.706283 5.0665245 -1.4017863 -1.888052 -0.08914617 -4.7734704 6.9378276 1.4441221 -1.4689437 7.5421867 0.1613392 -5.1194797 4.2273316 1.6513776 0.077570036 1.6331834 2.411909 -3.2635741 2.585822 -3.8163378 -6.2978573 2.1500072 -10.652003 -0.25596735 3.272968 -0.850486 -0.47108832 -1.720069 5.910646 7.851805 3.5481555 -5.1976995 -0.8450804 0.39619595 -1.8541013 -1.0948842 -1.7402543 -7.5586443 0.40633422 -4.560042 -4.9599547 -3.1600034 1.7825811 -0.81001675 0.7127223 -0.87546813 -2.8279896 1.9401686 2.811103 9.5096 1.0875891 3.7777488 -2.9349818 -1.9205745 5.603347 -8.820971 0.19656648 -3.72675 -1.4285765 -8.987789 -6.2199497 1.2012148 -9.760644 3.8054943 3.362598 2.5675187 3.687394 3.698534 0.7121516 -3.6491685 0.43219304 13.001719 8.082194 -2.8930733 3.6935928 7.249092 2.841621 -1.9334596 -17.042122 -2.865019 -8.051958 6.6554847 8.003856 -7.9211006 0.66690713 -0.6650425 12.621126 3.8288083 3.8461008 1.8791167 9.612012 -0.66984075 -0.73564756 -8.456241 4.9323087 -3.005052 3.519227 5.4166336	Sophoraflavanone G is a tetrahydroxyflavanone having a structure of naringenin bearing an additional hydroxyl substituent at position 2' as well as a (2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl (lavandulyl) substituent at position 8'. It has a role as an antioxidant, an antimalarial, an antimicrobial agent and a plant metabolite. It is a tetrahydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
5281946	-2.8645737 2.822158 -1.737758 -2.1672494 0.27381262 -8.061525 -6.0583744 2.3655112 -0.97143537 1.024323 7.3989596 -7.7614884 -0.76319003 11.928396 7.092317 -1.1155852 5.1625786 -0.37339902 -11.132824 5.664315 -3.6971164 -4.4501414 0.33195075 -4.98802 1.5445217 -1.5645711 -1.8517274 7.0308223 -2.1283753 -2.632539 -0.7520405 -0.8382083 4.090357 2.8929286 0.83735776 4.3030634 1.1267728 1.7735656 1.4521195 -2.0322664 -1.1366413 2.4662502 -0.6713089 -6.584936 1.9355335 -2.9267387 8.016705 -4.484791 2.1504633 6.428464 6.4232726 -0.55231863 2.4470787 4.1600523 -2.3446763 1.6137848 -5.156227 -4.929921 -4.359594 -1.2733514 -2.4862778 -2.028445 -1.7540874 1.986623 -0.45945734 -0.20612627 0.036546417 1.6794406 -1.447386 4.7076764 2.5282621 -0.61063445 -1.4272108 1.3236489 -2.3798304 -4.031238 -6.2165604 11.054786 6.8666296 7.6911902 0.99761516 -4.4204125 0.6366942 0.11992612 0.13851245 -0.9069712 0.025193065 -3.822091 10.044603 -3.3808246 -1.5252177 -7.496178 -0.026602566 -0.09681912 2.208363 0.85206294 0.95004517 0.20012338 -4.8813124 0.296743 -1.5481805 -7.001675 -6.435196 -2.502556 4.7393637 2.4469728 0.6311581 -5.282041 2.955462 -1.391283 -4.258476 -2.2970436 -3.8503308 -0.76828825 7.236564 -4.4561715 1.591863 -1.1441711 2.543614 7.0636687 3.9804072 0.46580502 -4.9060626 -2.327518 8.534877 -6.9838753 4.4312863 4.9428873 -4.5573974 1.3658482 3.8975554 1.506493 -7.8140697 1.4665848 9.788313 5.2940273 -2.3308146 -4.732495 1.882675 7.7217894 -3.3429656 -1.9071498 -2.5429826 5.671237 11.148517 -6.1072464 -0.7081172 0.31494588 -5.7441134 0.41747367 9.390545 -4.3404627 -14.096746 3.1965313 -4.1676984 2.6195333 5.105088 0.24414392 0.7197661 -8.977995 -2.8071268 0.22065595 -2.366632 -3.5842075 9.786846 -2.7765374 11.12314 4.91817 -2.0205576 -4.217908 0.85098565 1.848256 6.5318594 -2.2433314 2.3537707 -2.0122652 4.596235 0.36409098 -5.075188 2.027907 5.2823915 -1.2539603 -7.9857225 -3.0913017 3.7375522 -1.4684715 -6.6300755 4.1355124 -0.8824116 0.8856374 5.367482 -2.0531318 0.48866156 -0.38907784 -6.7509484 -1.670357 3.7446012 -1.7603834 -2.31537 -2.0602818 1.4974623 -8.601654 2.0507069 3.0082562 -0.5628718 -0.37502077 -0.9114335 -2.2637026 4.6375394 2.3135142 -2.4212403 6.5002193 0.31656682 0.42151743 4.417016 1.3615638 -1.573986 4.9214478 -1.8745823 -4.0509624 1.7899208 -8.51946 -5.221436 -2.88262 -6.1151943 -1.3331187 8.641478 -3.0613687 2.0784597 -5.27532 3.6456823 9.530424 3.0660353 -1.9709246 -4.0926785 -0.99406034 -2.9450727 0.66064155 -0.39185196 -2.722717 0.2436187 -5.951338 -5.0942807 -0.14876021 1.5189828 -1.9947203 4.1337657 -1.0605973 -3.7466059 1.6404443 0.24402535 5.9728737 4.602548 -0.61753184 -3.7490942 -0.6178397 3.2446206 -5.8525867 1.7659917 -7.002609 -1.3778088 -4.8496366 -5.8444023 5.0047665 -7.3047976 -0.84535134 -1.739325 0.58028966 0.42905483 5.7805953 4.4854155 -3.44324 0.271464 10.656019 10.113085 -1.7204423 4.730719 5.2088695 2.1504087 -1.7092483 -9.043444 -7.176621 -6.2507186 7.1821184 5.1538987 -4.5521936 4.586506 0.11750974 6.9595785 1.5760221 0.79289 1.0498116 7.1787944 -2.3939993 2.7561066 -4.229878 1.6661355 -1.6328071 1.6055694 4.711107	3-methylgalangin is a monomethoxyflavone that is galangin in which the hydroxy group at position 3 has been replaced by a methoxy group. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a galangin.
92136154	-18.345592 42.08183 23.422287 -4.6410065 4.3673735 -119.29442 14.870773 -2.7935488 72.5266 26.822285 -1.7958233 -28.371054 -58.74081 38.296154 32.73968 -18.392162 32.86607 -54.17253 -144.00497 69.08306 -35.88579 -91.64629 -68.38118 -29.632065 -54.477985 13.125047 16.143116 38.398907 9.574004 -37.179474 15.466147 -12.2291355 17.275576 53.39739 102.82251 -0.20905504 -31.483198 63.6745 14.125575 0.40806192 -65.4954 26.312866 -12.612851 5.821187 -18.18128 -1.7516409 -6.8508363 43.44951 -5.8492775 128.37056 44.415726 -20.014828 62.291473 10.448874 95.207405 0.72500354 -24.129866 60.65271 -24.192888 -13.373005 26.930302 -43.78969 6.0313644 33.904995 -38.53444 0.39045388 28.500591 24.157438 -2.5346854 -45.509216 3.3345377 27.485592 -66.08566 27.378393 -1.0760887 -40.921486 -107.00624 67.99816 -4.2337775 16.396791 -61.13931 -42.84702 -33.350044 18.764708 35.951847 -15.548081 53.70667 16.144888 49.645992 -20.947895 -9.184867 0.2791599 -2.5356119 23.022442 -13.365902 -30.633076 52.22959 17.01699 2.369301 -23.032267 60.514923 -6.205613 -83.41516 -3.3959835 54.423798 25.737177 -9.1108675 4.5213118 9.426031 33.30535 -45.72037 38.85699 21.943628 -11.033459 88.88359 -57.84222 -25.713768 33.088043 62.636543 49.077744 56.651875 22.183706 -68.06672 -22.113886 42.869595 -121.269684 101.7854 48.506176 -75.42156 49.535866 0.3739599 25.236338 -78.23196 104.490776 128.21902 27.993708 29.882236 -21.91772 95.28331 84.48231 -50.99343 -2.543998 20.905632 27.647879 133.86906 -48.352406 -45.89368 100.48223 -77.73267 12.942607 51.96691 26.784267 -57.75841 25.314964 0.20011058 33.972717 111.70193 62.257782 121.35018 -26.480078 -113.81366 5.422014 -54.622852 -2.408096 36.76269 -16.162533 169.05406 48.610134 -69.76708 -0.5583344 49.287426 68.771095 49.876266 -13.354014 -20.407967 1.3940638 80.29296 78.7712 -20.043993 -14.985007 -65.29165 14.992857 -59.19706 2.222867 6.3409123 -22.389112 15.766371 -48.101944 22.49609 -5.1063957 39.703026 32.289017 15.957704 41.442883 6.303257 42.75168 10.801867 5.0860095 13.747503 15.799022 4.4692864 -10.430082 33.539165 84.3334 32.22609 -6.1833467 -14.156043 4.7601347 -4.3555856 48.886208 11.354211 -18.527264 -46.11809 -25.611938 -31.710546 52.19261 -13.2193365 0.34496242 28.641077 -35.091263 -13.969443 -3.1778293 -4.6867933 57.403404 -26.049982 -57.445232 -59.639736 21.275423 27.162594 32.807957 -1.2260721 16.036497 15.9332695 6.5435376 -13.296698 10.20943 65.2869 -6.298955 -86.3879 -38.42687 -17.46363 -5.807209 -1.04351 -17.759527 50.484337 14.793645 11.096794 -44.238743 -16.539022 -13.424496 21.311249 20.097952 -38.32832 34.80569 37.748314 50.731926 0.78193027 -89.265076 -38.02323 23.469088 -43.035904 -39.703865 14.873285 -10.222952 13.414983 -25.46078 41.634705 36.564453 63.34707 -14.886504 7.0229073 1.8204337 9.359616 6.49595 92.956406 82.99185 -11.681409 -41.441685 45.655067 40.67953 0.9841735 -17.10867 15.073246 4.253441 60.05459 -54.927067 -35.654305 -23.831642 74.51472 19.473965 32.473576 -37.35646 105.2452 -10.773746 27.691637 -91.86804 -17.396915 -23.392183 50.93684 23.101255	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
423	-0.8610805 1.2633845 -1.1867565 -1.9783664 -1.1086953 -3.401371 0.42820966 1.6464489 -1.033513 0.8807585 1.0864029 -3.3189607 0.011159998 -1.2397928 -1.0147297 -1.3066931 -0.25888404 -0.78778833 -4.6438665 1.6397448 -1.9433975 -3.532176 -0.8510263 -2.6159031 -0.7761562 0.13485733 0.72601473 1.7141688 -1.3091807 -2.933331 0.038565747 -1.3706589 0.7219097 1.967023 1.2447071 2.091548 -1.1654085 2.3580818 0.96544313 3.0722647 -0.86126065 1.2356079 -0.5969497 -0.727761 -3.1810842 0.6161782 -0.32499057 1.0191615 -1.0216521 2.4303257 2.0855718 0.73462945 0.10492176 1.5159649 1.7054157 0.33778393 0.41563037 -0.16832659 0.18716374 -1.5769705 -0.2547193 -2.2084084 2.5573654 2.8533702 -3.2982886 2.2339144 2.2398117 1.0480493 0.05261199 1.4563494 1.4770547 2.1703975 -3.14663 0.03467474 -1.6524982 -0.56998706 -1.7481272 0.6009084 0.4317318 2.3505337 -3.3300338 -1.5021805 -0.77231467 2.074323 2.3709855 -2.347882 -0.36562333 1.2482505 1.8041131 0.3333974 -0.88467526 0.48359862 -0.34122363 2.5216203 -0.9247339 0.99253184 0.91477764 -0.86175776 -1.362508 -0.45554864 1.6972135 0.044759013 -1.4425256 -1.9723063 -1.1591587 -1.0522394 -1.1912858 0.17954499 -0.5625386 0.6646694 -0.9192067 -1.149037 -2.9216301 0.17094211 0.1833751 -0.74571705 1.4739193 2.1356583 1.0994385 2.307306 -0.12796739 0.2931808 -1.7186403 -0.8633747 0.022962213 -1.5354584 3.5371194 3.3594122 -0.72956866 0.14843825 3.300463 0.87672323 -2.7944534 2.2394414 2.7036314 -0.25454593 -1.147992 0.6747972 5.9485855 0.5200589 -1.0169103 -0.19426098 -0.7965128 2.2203865 4.287667 -4.677017 -1.415271 2.2542155 -1.592197 0.7852239 0.5559111 -0.6915954 -3.288668 1.090876 0.44554368 1.1185504 3.3881748 2.0868475 2.3698566 -1.0523205 -3.2604685 0.37670198 -0.3716133 -2.538626 -0.09310993 -2.721597 4.222278 2.2439547 -1.5881997 0.411475 -0.16822527 2.3025506 1.6414956 0.8923988 -0.5449788 -0.51298964 5.3708897 3.0623426 -2.68495 -3.8043034 1.7814851 -1.5573363 -3.5090742 0.21301246 2.1574156 1.7248768 -2.4672365 0.24245203 1.7362101 1.1598862 3.079824 3.1182275 1.966461 -1.803359 -0.7958718 0.60261226 1.4752114 1.0886046 0.8002941 -0.81185824 -3.192213 -0.9761311 0.56330097 1.3247133 -0.1599429 -0.50534785 1.8497381 0.1723404 1.9898765 1.530439 0.7903074 0.33659685 0.204467 -0.187026 1.5334158 0.48921877 -1.8459347 -0.4494965 2.329011 0.35917905 -0.9137668 2.8295689 -2.2324998 2.0669572 -4.2740173 0.99999934 -2.0497692 1.5039732 -2.4845147 1.9844646 0.7310468 2.4455469 -2.4819536 -1.7366717 0.87402713 1.0132121 1.2893718 -0.5874935 -1.1262628 -1.3976098 0.5848745 1.0198269 0.17049295 -0.2168971 0.2307932 -1.7442044 -0.66150117 -0.35351986 -1.9808813 0.088088885 2.5621397 1.2889293 -1.0650038 1.0102618 -1.3885735 0.32601136 2.3101702 -2.0761008 0.81215775 0.28707245 -0.13526314 -3.1732743 0.21455479 -0.63976204 0.79090255 1.0127646 2.0277026 0.73834324 1.939168 -1.5172558 -1.5696316 -0.023800947 1.6590387 2.492567 2.04212 -0.1498399 -1.2510172 -0.8131554 -0.5103559 -1.0916874 -3.5220232 0.23372516 0.42336655 0.3454324 2.231495 -1.350922 1.1975269 0.39935577 1.8414029 -0.49977553 4.2889333 -1.1725041 1.8088435 -1.8170435 -0.7996339 -3.5910459 0.5762514 0.31085348 1.955444 1.7031542	2-amino-4-oxopentanoic acid is a derivative of valeric acid having amino and oxo substituents at the 2- and 4-positions respectively. It is a 4-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a valeric acid. It is a tautomer of a 2-amino-4-oxopentanoic acid zwitterion.
14543446	4.917396 4.0745215 -2.0094209 -4.662589 -6.328259 -3.981559 -5.4702163 -0.04449486 1.9405069 11.245262 10.07959 -10.351196 -1.9885553 13.210742 5.054655 -1.066857 12.164306 -4.330527 -11.020585 2.2283275 -5.3999834 -13.299218 -8.737175 -1.4168543 -10.304158 3.195068 0.72669065 20.185293 -1.5426656 -9.64125 1.9101557 2.8323655 -3.0637393 6.5932097 13.152423 1.1210563 -2.1189525 5.2702675 -7.473724 0.15632293 -4.0174646 2.8499415 14.836491 -4.9928026 -5.4116116 -2.1752503 2.1178753 -0.6373251 -0.3983409 5.8136497 6.863511 -6.8967896 7.3653474 1.4981517 3.3883238 8.401396 0.92857516 7.3927517 -1.0995859 -3.4736738 9.384344 -9.8994665 -2.06291 15.798342 -5.8280044 -3.5166523 4.630456 3.525911 3.17187 -4.599519 -6.125257 1.7460986 -11.666961 -1.1531057 4.7928886 -4.138859 -1.0854754 10.926044 4.8737645 2.9096272 -3.9620156 -0.011988567 -1.9624095 9.241204 3.7392445 -6.2987022 4.7109146 -7.0457554 12.993299 -3.7478724 3.6191971 -2.00895 -1.2381872 1.6455038 -0.6647575 6.6128597 0.41803342 5.394092 -5.4312615 -3.6950788 1.3138758 -10.89657 -7.5647783 1.6969813 4.4313436 7.380146 -8.676624 -8.975188 -3.2384467 9.454676 -10.433224 5.323438 0.046403155 -2.2319417 5.647283 -6.886812 -1.2713047 -1.2148643 7.4702473 12.574068 6.188986 4.92621 -0.43774065 -0.23446524 8.808718 -15.277341 11.340047 4.875909 -5.7089386 9.789013 4.3046527 0.8936406 -11.403725 1.8835146 9.885056 3.6887548 3.0710797 4.5746784 13.954616 9.568259 -9.687269 -0.26853085 0.47614866 6.1937475 2.5918775 -12.707643 -7.590344 4.3673177 -8.398865 -0.5660902 -7.291641 -4.914962 -11.174647 6.059766 7.6343822 -3.358817 4.804452 7.104673 11.375967 -5.356401 -6.546897 3.7488034 -5.8767877 -7.292823 -13.110423 0.28963727 8.069604 3.864549 -7.486758 -3.5891986 2.2625265 9.145111 -0.850366 2.7777178 -4.2681327 -5.3459134 0.14921874 11.220793 -4.2831626 -1.0578004 -4.262101 6.2000923 -8.597731 -1.5249903 8.230199 1.6915663 -7.428015 2.6364572 3.6370418 3.621594 7.934143 8.47901 5.2424283 -8.313071 5.925049 1.3775716 9.121231 -0.6308481 2.8774514 4.994934 3.896007 2.356131 7.0933676 10.79723 3.1073864 4.7142506 7.381796 -2.6897502 3.7817714 5.8337874 -0.65369195 -0.52995396 -8.630893 -10.139322 2.818341 1.6119312 2.0512693 -1.9060546 1.8012874 1.3995811 6.19425 -4.0073366 -6.2985373 0.050968066 -1.2218218 -8.832641 -4.767023 2.9464889 0.5433377 8.766677 -0.9290941 1.0750663 3.176579 -5.8288727 4.479994 3.2913067 4.9487033 -1.8022096 -2.925 -12.9773 -6.8087797 2.689829 -4.806726 1.7407458 -7.4742746 0.43994468 -1.7306342 6.852823 -5.3882847 -5.0037737 2.3921876 1.9319761 -3.1682837 2.5513356 -0.0726264 9.258588 6.280471 -4.2908387 1.7821873 1.3581967 -8.564864 0.66400796 -7.796838 0.9638242 -3.926094 -2.191801 4.322568 0.095289856 6.353151 -3.6764069 -0.12720704 -4.0015674 -3.9346101 11.7739935 7.6380115 -1.1739746 -1.9540992 3.6561522 -0.43028706 -7.2737365 -14.802355 0.26737133 -0.986703 0.0723145 1.529479 -6.8019614 -13.264282 0.49267772 12.64311 6.5125036 7.847089 0.28333008 15.890644 3.4864566 -6.645353 -15.854036 1.1326616 -2.0760345 2.553709 6.995118	Cucurbitadienol is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at the 9beta, 10, and 14 positions, and by a hydroxy group at position 1. It derives from a hydride of a cucurbitane.
193344	-1.1521549 1.5136205 -2.5947137 -2.0180411 0.75258756 -2.5552723 0.18912056 2.862856 -3.168985 1.9139621 1.6947362 -4.9701347 0.16360873 0.028916463 0.17726994 -1.6070371 -0.70289433 -0.6511688 -6.279615 2.155713 -2.9487813 -3.2515676 -1.2975432 -4.9348435 -0.731297 3.2721157 -0.15058994 1.8050158 -0.78719604 -5.3473706 1.2748058 -0.19640894 -0.5323488 4.819158 3.7097678 2.2368424 -2.9970484 5.616993 0.11819096 2.2614543 -1.4330523 -1.3402619 -0.41640455 -1.8202274 -3.9001887 1.175587 -0.8367936 -0.108040676 -0.4097597 2.8948128 1.925215 -1.0742638 1.5423337 1.6357507 2.1811965 -0.71961325 1.2869426 -0.6203176 -0.26021555 -2.166734 -3.1014063 -2.0631196 3.3125901 6.4065285 -2.2802415 2.0941215 0.79760814 -0.5906211 -0.7696172 0.06401662 0.014454484 1.0890979 -3.3355212 1.6330533 -1.8796744 -0.19064432 -0.215038 1.3674974 1.9503049 2.4630651 -3.59517 -0.63914114 -0.5563236 2.4194734 2.6911268 -0.96742284 1.7018754 2.3236542 3.167058 -0.494253 -0.34651935 1.8796778 -0.48847276 0.5710701 -0.5757613 0.5981715 -0.50935054 -0.66882664 1.76436 1.276026 1.5316764 0.049509488 -0.9010888 -0.6236789 -2.0610068 1.4463336 -0.24675205 0.018848225 -0.7974488 1.5002168 -3.2379405 -0.034005016 -4.7476096 -2.220685 0.60742176 -0.9331369 0.80430967 3.5859084 0.47364646 3.8831015 2.497073 1.5752429 -2.9625332 0.4207601 1.0774103 -5.111127 4.422935 4.6160746 -0.47147474 1.211668 6.000126 -1.2189071 -4.0194297 2.8857555 3.390243 -0.12806392 0.35982877 0.2701211 5.9256616 -1.4359896 -3.145672 0.9608 0.2050224 1.5716268 3.970382 -4.695645 -1.0798212 2.9492197 -3.3505807 1.4781317 1.5495334 -1.9484222 -3.8534 2.6158476 -0.9520367 -0.3830924 3.1877327 1.832001 4.01252 -1.3750981 -3.1681664 0.61781836 -3.2446187 -1.8995008 0.96993375 -1.8881679 5.313485 4.7919536 -0.9819366 2.33534 1.2049258 2.8427045 1.0986234 1.7842743 0.11579496 -2.3702846 6.4356885 3.2000573 -6.846964 -4.9564776 2.3444417 -1.076545 -4.0825925 0.43246278 3.5281537 1.4761813 -1.9704763 0.87958634 1.0286884 2.029123 3.337049 3.61253 0.6921214 -0.89265853 0.27667725 0.026583612 0.24280174 1.6279501 1.0213832 0.5601824 -1.4000728 -1.0101533 0.9206013 -0.3446047 0.9717959 -2.1962504 1.6052564 0.8016424 0.37856567 0.9873217 -0.3503034 1.4885447 2.2555375 -1.6889751 2.5147178 1.0695304 -2.6451576 1.2802553 2.7156825 -0.30565202 -2.1417687 0.8068327 -2.208221 2.3625965 -6.0152373 -0.6198449 -2.3290486 0.830185 -2.9092464 2.370441 0.933216 2.551406 -3.1902182 -1.5763614 0.9032075 2.1551855 0.98220193 -0.9282007 -0.81635636 -0.43024424 -0.37824607 0.38975704 1.0362678 -0.10216233 -0.96746343 -0.59990615 0.0700026 -0.81041706 -2.451694 1.5347093 3.4323251 -0.19801396 -0.4748887 2.9722753 -0.8436043 -0.38061932 3.2498648 -4.152774 0.025739327 -0.43360382 1.0187795 -1.5145943 -0.35793132 -0.9527919 1.7678753 1.4400318 3.238977 -0.7332899 3.4528117 0.5343862 -2.6927505 -1.066823 1.7602386 2.5318346 3.4658594 -0.17344204 -2.3360124 -0.3010713 0.990993 -3.3148382 -4.85698 -1.8631264 -0.5987311 0.6818961 2.6180692 -0.53231144 2.5209987 -0.14666682 2.5441072 1.391933 3.9945 -1.1926703 3.0212157 -1.112194 -0.47625715 -5.5121136 2.4176905 2.044883 3.4866102 1.445815	N(6),N(6)-dimethyl-L-lysine is an L-lysine derivative comprising L-lysine having two methyl substituents attached to the side-chain amino group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
68740	-0.064581424 6.8826656 -0.5717314 -0.18697919 0.7209071 -6.465878 -1.5320318 4.858476 0.9844472 4.595624 4.675648 -3.3843079 -0.6624881 4.995645 0.6973191 -0.21977808 3.0627553 1.2764668 -9.15305 5.489517 -6.545704 -3.049191 -6.431587 -2.66144 -5.361068 1.7122416 -1.5212519 5.109071 -2.0674305 -3.459858 -0.80228245 1.0853379 3.8448343 2.7658873 3.9581861 1.6100459 5.1996317 2.2508397 0.14090125 -1.0337391 -3.8502495 0.8209952 0.44553012 -1.1381842 -6.4427023 0.9875493 5.1425343 -2.428912 -1.1528738 -1.8218577 5.423897 -0.48399884 4.4848876 1.7772907 3.734002 0.63276845 -0.99424016 -1.2313409 -4.0185285 -3.3776953 1.6583226 -4.6022034 5.1030693 6.2574224 -1.3309305 0.72624767 -0.72568315 -1.2388185 2.883263 1.411437 -0.32665613 3.4401264 -5.923469 2.7958689 -0.25914696 2.3188443 -3.8194695 2.8431742 1.7394564 1.8766189 1.261231 -0.83840764 2.1094189 0.51269567 -2.8058794 -1.3286061 6.557422 2.2249808 5.5674706 -1.9782706 -2.4879622 -4.091236 2.610482 -0.7561742 -2.2722707 1.1113354 3.1105387 -0.36925602 1.1878577 0.31286222 2.367693 3.4783616 -4.3246474 -2.1182108 -0.6020294 -1.7706742 0.6310604 1.860483 2.6388361 6.964986 -3.904862 -4.2195554 -1.5895102 -1.9089851 4.0085535 -1.0148997 -0.20793661 0.24092056 3.2781475 2.4487457 3.3143065 -0.58585835 -9.557204 1.0410366 1.4897084 -3.205007 6.952439 5.4408207 0.9646278 5.4627395 1.9638722 2.133956 -6.1540446 3.4490993 8.656956 0.55744356 4.7353168 -0.95078206 6.493656 2.9465609 1.0973785 1.7336341 2.5808315 3.58652 7.6560674 -8.168926 -2.49416 8.102673 -6.8051143 2.7996216 7.2660046 -1.4073942 -8.497933 0.7304999 -1.5199058 3.0145652 5.3972983 5.297032 5.2256947 -3.0022924 -0.2717352 0.71499264 -8.823978 -1.744746 -0.45148233 -5.109998 11.828103 2.0694852 -3.2148423 -1.396495 1.5502131 1.2931176 6.02849 -2.0179179 1.5445184 -3.728565 6.5333757 0.55873895 1.1096197 1.9986228 0.5157363 -1.9359069 -2.710614 -1.3435686 5.8506303 0.22139207 -0.04547999 -0.4474511 -1.1237824 -2.6315417 7.951097 2.730564 2.1759586 -3.2260356 -0.10361941 3.4034548 2.1306562 -2.9017434 -2.9911878 -1.4078345 -1.3394902 -4.311465 4.668802 2.7684398 1.5949003 3.5875406 0.6185648 -1.0759304 5.892614 5.27935 3.2037256 2.9977996 0.8732916 3.2668493 0.78082615 2.2020745 -2.191941 4.604449 4.0673137 0.10312383 -0.4979933 -7.770626 -2.6369467 0.72546554 -4.090904 -3.196951 -1.500746 -0.30867398 0.5868418 -2.4531631 0.2388143 4.9899993 -0.068311214 2.6449492 -2.5119498 -0.5949199 2.103368 0.10794185 -1.7948543 -1.3909252 1.4814391 -2.169407 -3.8655014 -0.8676954 3.9707167 -0.6474471 -0.55224204 -1.281288 -2.3700676 -1.6176869 4.0054903 3.4594579 4.1126513 1.239883 -0.97787106 2.3240206 -0.42516425 -5.765368 -2.7881615 0.3451331 -1.1887311 1.1157936 -1.2288195 0.6061277 1.1032062 -2.9820716 1.8068032 -2.3661697 0.84616256 -0.3213535 -0.2513867 2.3100235 3.203507 -2.6764467 8.421497 1.1247764 -0.7105319 -3.6010835 -3.291075 0.9983065 1.5750433 -4.762633 -5.2608643 1.0239646 2.7295604 -4.8884277 0.7324603 -3.9464796 0.15677962 -0.0069100857 2.801195 -2.3798585 3.4647121 -4.292727 0.35728705 -2.918432 -2.0017827 4.1466923 3.635216 1.3311934	Zoledronic acid is an imidazole compound having a 2,2-bis(phosphono)-2-hydroxyethane-1-yl substituent at the 1-position. It has a role as a bone density conservation agent. It is a member of imidazoles and a 1,1-bis(phosphonic acid).
12541	0.85022974 3.484 2.4759126 0.049267225 2.5664692 -1.6460236 -0.7838018 -0.9750507 -1.1143882 3.4124722 6.122983 -4.816137 3.277583 4.612992 1.5696007 -1.5177336 0.9911915 -1.9621677 -5.722983 6.108554 -2.0949447 -0.4882794 -3.564131 -5.033558 -3.0108268 2.822449 -0.13973519 6.1950493 -2.796104 -4.0174284 -1.2570328 -0.6880968 -1.6466948 5.782145 4.146496 1.027097 -3.545474 5.2028127 1.6138856 0.4850857 -0.092886806 0.55369854 -0.64772725 0.9260832 -3.024965 -2.987649 2.6343467 -2.5202303 -0.7416382 0.53687847 5.233847 -2.804525 1.7154623 2.58107 4.103431 -2.5250885 1.1404357 -0.69210845 -1.791055 -1.8030301 -2.5684214 -4.755092 0.8370831 8.927667 0.2182931 -0.7679603 -1.3419825 0.14372778 -1.1382775 1.5270202 -1.7034366 -0.23877734 -3.7193127 1.9019303 -0.49357706 1.1794686 -4.609622 1.1605659 -0.6717545 0.9120983 -2.2027686 0.36339194 -0.6173439 2.5388355 -0.63596517 -1.3312768 -0.37670392 0.35450658 4.417053 -1.8733307 -1.9956579 2.7611074 3.2120342 2.7201893 -1.113468 -1.3568552 2.9728372 -1.5918719 4.2446065 0.8891846 0.9401525 3.254126 -0.065110475 1.853139 -3.1502628 0.848433 3.0815773 -2.8916123 -0.76684415 7.5594845 -3.0863688 -1.7726419 -5.7245636 -0.455989 -2.25955 1.0208707 -0.80261564 0.31493777 1.6650845 0.7781877 2.003651 1.1673634 -2.2261813 -0.39995232 3.1274357 -5.556792 7.3057623 -0.11224879 -0.6816778 5.194497 3.8318887 -1.3137614 -2.4318788 5.9234242 1.2926629 -0.27750528 0.5021456 2.747235 3.6379976 3.8298857 -0.3028574 2.187047 -0.85989964 0.89674443 5.3473554 -2.0646086 -0.770613 4.675086 -2.6554246 1.874149 0.7840619 1.1153188 -3.3233402 0.90430576 -1.5252001 1.5804856 -1.3408123 3.8284135 5.106283 -3.9071236 -6.322161 0.0062467195 -3.945576 -1.1620798 2.8693166 -1.3438146 5.33913 6.1896887 -4.832749 1.5571146 2.066888 2.2131205 1.1731291 1.5016869 0.652889 -1.5305221 7.149796 2.2776408 -1.4117877 -1.202233 0.08609955 1.2147714 0.17020029 -2.0128422 2.3318927 1.1643441 -3.0928133 -1.6586407 1.4194593 -0.22103693 1.4832152 1.7650832 0.106683135 -2.834442 -0.40753523 0.68354297 -0.6985617 -0.29469043 2.4809034 -0.18871017 -2.0495532 -1.9620706 1.6870404 2.9981148 0.88669413 0.026492968 0.088094175 0.017349899 2.0383108 1.1573014 -3.1334162 -0.14134136 2.1203089 -0.48101515 0.6176528 3.4697695 -3.0160234 3.4535022 3.1084146 0.16509853 -0.57292795 -0.16583203 -0.68467295 2.1300232 -6.489492 -0.013687104 0.8288353 -1.6414126 0.34198466 -0.8216983 4.502263 4.3272586 -2.285764 -3.5645747 -0.20146853 2.4004483 2.1232743 -0.9981673 -0.51713115 0.31361744 2.7239351 0.77604765 3.3889232 -2.4148755 -0.76193 -1.2913038 3.2459195 -3.7301242 -1.5174344 -0.3058033 0.6422747 -0.43864787 2.8810122 -2.422131 0.7545587 0.78573215 1.8465003 -4.178111 -1.5371072 -0.7756072 1.7605891 -1.948602 -5.6185 -2.8647127 3.7766902 0.16071025 3.4254923 0.7193279 3.9865785 0.007971346 0.16296087 -2.3225148 5.913799 2.4376915 4.7905307 -1.0848049 1.5131766 -2.1605537 2.790627 -2.8661056 -0.42148548 -3.8640351 -5.7567124 2.4121823 3.4937248 2.3677654 3.5758846 -0.8329558 0.45635468 -0.45455602 3.6206443 1.8632457 2.07279 -1.9246118 3.9014084 -2.2250493 -1.3661382 2.4269304 0.6439263 1.1403337	Thiometon is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 2-(ethylsulfanyl)ethanethiol.
10169040	-4.267844 12.063887 7.290836 -0.77311504 1.1543679 -33.240547 3.6731708 -0.90713364 20.20894 7.229977 -1.1802447 -8.892623 -16.155354 11.5624275 8.57623 -4.8587465 8.86013 -14.330213 -39.568886 18.779613 -9.293282 -24.13641 -18.463928 -8.381 -14.873396 3.8199682 4.078723 9.8255 2.6495965 -9.279812 3.903108 -2.8746982 5.2779922 14.451324 28.222237 -0.29143608 -8.813286 16.569016 4.107551 0.054356612 -18.743612 6.032628 -3.3705037 2.123704 -4.881391 0.72470164 -1.605925 12.21055 -1.8656865 34.75042 11.527848 -5.1418347 16.617722 2.1667435 24.741077 0.30187905 -6.6762857 15.891828 -6.2767215 -3.921891 7.053384 -12.3516035 1.4869896 8.966156 -9.844829 -0.69241834 6.8569956 7.024713 -2.0674648 -12.920896 1.3557428 7.9190297 -15.544535 7.2602205 0.4949914 -11.131505 -27.283438 18.784737 -1.852839 3.3943987 -14.093794 -12.0241165 -8.909778 4.4515395 8.773 -3.0805047 15.611397 4.610018 12.811442 -5.7149906 -1.438466 -0.8709542 -0.96704197 5.013565 -2.3771372 -8.744707 13.967676 5.560748 -0.17267828 -5.96948 15.676629 -1.0259124 -22.8587 -0.7426905 15.389559 7.1153746 -1.4485496 3.6342704 3.2525873 7.2883525 -11.908544 10.621472 7.5755515 -3.980059 24.17761 -16.081558 -7.5875883 8.282997 17.036312 13.596642 15.849509 5.631131 -19.751186 -5.9749236 10.351328 -31.863794 25.869995 13.11026 -20.513649 13.114323 -0.31282073 7.029053 -19.587711 26.69689 35.19664 7.697976 9.089103 -5.718224 25.24605 22.367517 -14.280996 0.1715532 7.118193 7.133887 36.644188 -11.903062 -13.296536 26.454908 -21.079191 4.0652075 15.262811 6.8750257 -15.92953 6.204955 -0.101821035 10.037412 30.579487 16.646374 32.39181 -7.0406013 -29.882574 1.7035722 -14.258767 -1.0766201 9.801426 -4.3053575 46.69352 12.017166 -17.460888 -0.25010532 12.876538 18.354204 13.839844 -4.4955845 -5.404446 1.4930708 21.097769 20.429617 -4.8160243 -2.6725872 -18.05772 3.902948 -16.226309 0.19172803 1.8087102 -6.4786253 6.005488 -14.068393 5.754754 -1.8744798 10.905268 8.811628 3.6938725 11.494828 0.9886378 12.937095 2.8655927 1.7599859 3.3722506 3.829302 2.20296 -2.2968013 9.141597 21.928215 9.108829 -1.7703943 -4.3210135 1.0685029 -0.53017104 13.754017 3.5947704 -3.906509 -13.005642 -6.6113977 -8.879056 13.567213 -3.7565732 0.69445354 8.374341 -10.873442 -4.119495 -2.3288624 -0.69250363 16.189568 -6.57964 -16.439222 -15.899363 4.85454 7.9633493 7.631824 0.49105912 4.169658 4.9004483 3.3711975 -4.3945813 1.9483654 18.360437 -1.3175071 -22.879368 -10.028924 -5.986904 -2.8359468 -1.1763096 -3.5604217 14.142032 4.50339 2.3890169 -11.626364 -4.349698 -3.2123508 5.632662 5.5077667 -11.244476 9.204592 11.661602 13.932434 -0.13073283 -24.546701 -11.252883 6.318317 -12.197142 -11.032272 4.775873 -1.5787054 3.2418573 -7.1918263 12.074116 8.869688 16.299911 -3.1848638 1.8672647 1.4322642 1.5449558 1.440702 25.63969 24.066912 -2.1745238 -11.434241 11.990639 10.71467 1.3855646 -5.1482124 3.3569996 -0.019418612 16.661802 -14.989324 -9.929455 -6.8718596 20.314632 6.116509 7.6466312 -9.433797 28.774986 -2.185386 7.5566397 -24.339281 -3.6749687 -6.2558374 13.952485 6.4157157	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp is an amino tetrasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and beta-D-glucose residues in a linear (1->3), (1->4), (1->4) sequence. It has a role as an epitope. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp.
135886617	2.9715385 7.665942 -3.0293365 -2.8275878 2.1952775 2.0616026 -4.344786 3.0330377 -1.9839076 4.1500473 3.8452446 -6.771848 0.93000925 12.475721 2.5661614 -6.1096654 1.2146118 0.44129845 -8.44103 3.527818 -2.3611264 -2.0533266 -5.44336 -2.223139 -2.5094843 3.3411047 -3.342166 4.0606585 -1.4672911 -5.529167 0.752401 -0.011319995 2.8794985 3.999771 5.1752243 1.5570891 0.1822471 4.8713546 -0.1216535 -1.4026183 -2.390965 -1.9886856 -0.87216175 -2.6811485 -3.7025504 2.5441313 6.833152 -4.6377645 0.09959991 -1.1660652 3.1283722 -2.0368419 4.4336596 3.0995004 1.4085279 -0.22110862 -0.5314393 -4.26062 -4.195275 -3.3103895 0.7099465 -2.8617518 2.1007867 3.2919765 -1.7845929 2.2635953 -3.644474 2.0431569 -3.8143919 1.4170374 1.560511 1.0459241 -6.4218836 -4.7466297 -1.527553 -0.11079453 -4.282321 4.3301907 6.803718 5.4305353 1.3068779 -3.273012 0.48586822 2.3411574 -3.3691704 1.7789373 3.784254 1.482025 6.5907774 -1.136682 -5.8037434 -3.1372368 1.1934344 -1.6732749 -2.3630838 3.4741204 2.9001443 1.0977541 -0.51673716 1.2193412 3.3866062 -6.143626 -6.0209208 -0.43923122 -0.5511741 -0.55946994 4.727307 -0.4325288 3.7540908 1.3561188 -2.9173493 0.41996446 -4.8896117 -4.2236023 6.024541 -0.41680765 4.2883863 -2.5261765 -0.3279541 6.8364434 7.3073 -3.4476159 -6.560072 1.8966844 3.1504538 -7.639757 9.412213 0.9686893 0.798627 5.997766 4.718403 -0.45630628 -6.486579 1.3431695 8.68763 1.1469388 3.1539712 -1.0553762 7.052809 4.964974 -5.050517 1.7071085 0.96683615 1.812725 5.6840367 -4.2303653 -2.8771973 6.076417 -8.884445 3.1585414 5.8875966 -2.3781035 -12.143441 -0.42549676 -4.2247086 0.30106944 6.4023685 4.198366 3.6833203 -5.480505 1.6547263 0.88409173 -7.5576 -3.5738676 4.914181 -4.224885 7.195647 4.4681764 1.7435122 2.0464888 1.8754232 -0.30582425 5.1982613 -0.27827662 1.2836818 -1.0936112 4.9123526 1.2671373 -0.43874297 -2.0328374 2.68118 -0.8437745 -0.88793606 -7.6925855 4.937372 -2.33404 -5.263692 4.031338 2.2082746 -1.6351721 11.228663 5.3927984 -2.1592257 0.77352357 -4.0318365 -2.0012858 -1.6407545 -2.381382 0.553247 -1.5620953 1.3605746 -7.444014 4.616203 4.2610254 0.32934508 1.1759691 0.06034164 -3.0162175 6.758417 4.1080337 -1.2895019 7.97967 4.1039658 3.5528898 2.1513155 1.9861355 -0.7708909 6.9149704 1.6862184 -2.478932 1.7336116 -9.741872 -3.6293638 0.5575336 -7.5124054 -4.1897826 2.8521986 -6.2169266 3.682749 -4.93057 2.670789 6.240392 1.351102 -2.244848 0.9594051 0.22139484 1.7641164 0.18920118 2.427872 1.6710643 3.603581 -8.022699 -4.602259 -0.46450597 0.7007216 -1.0522553 4.273793 1.013988 -1.4832577 1.0115817 1.259254 5.4652896 5.468909 3.4379573 0.71014726 0.64217484 3.0177274 -5.540515 -0.057609856 -7.3083963 -0.17539728 -2.4408107 -4.3263083 2.6905174 0.47701666 0.7362215 0.2646653 1.8941578 1.0163727 3.7162778 -0.6140289 3.8539076 5.2451363 3.751009 7.0519404 -4.8174458 4.8287215 1.8356321 -1.9200834 -1.2128896 -0.72031015 -5.781996 -5.5703597 2.7554092 5.4512453 -5.4144163 2.641642 0.11483127 0.07377848 -1.5700774 2.9291742 -1.0247439 5.1604285 -4.6955013 1.4396315 -7.3216753 -2.3458867 4.9893274 2.008175 -0.82211006	Thiamine hydrochloride dihydrate is a hydrate that is the dihydrate form of thiamine hydrochloride. It has a role as a B vitamin. It contains a thiamine hydrochloride.
86289527	5.1494794 8.569238 1.8546851 -8.066796 -2.2143946 -8.22852 -5.8495426 5.3772254 -7.9730797 5.7128873 9.287033 -8.81321 2.4181871 1.6665995 0.4786335 -6.00134 2.292354 3.0370717 -13.206976 3.4178102 -6.473101 -7.0824347 -2.6345067 -10.465504 -5.662566 4.9471164 5.8772793 9.847658 -5.6593723 -8.536682 -0.7517421 -5.1587763 -3.3307395 6.7112627 11.5949335 7.230271 -0.7131456 7.036112 -1.9469123 5.956381 -1.0788587 -6.1627007 -0.3001762 -0.96665365 -8.036909 4.6092777 -1.8627543 2.5421832 -2.6999035 3.7031598 7.1900144 4.716683 4.5557294 5.404282 2.3023782 -3.8298082 1.0243762 0.96685106 1.0812104 -4.8008075 0.4330896 -8.973519 1.7995262 9.59864 3.1299615 1.0109094 3.6026075 -1.7828289 3.6003964 -5.539773 5.541469 1.169743 -7.0711527 2.0767245 -4.5529566 1.8999945 -4.782601 6.126967 2.3658364 4.491956 -5.992945 -1.0967548 1.4646584 8.092476 2.0492501 -3.497675 -0.11872837 1.9066963 10.482263 -2.8461509 2.4985175 2.548714 4.553648 -1.2978975 -0.39301115 3.0574276 -1.3483975 0.07629049 -0.5625856 3.4252133 5.569216 1.7455444 -6.3564043 -4.3495383 -4.6256313 4.3642564 -3.4263952 3.3835287 2.6124218 5.5496187 -5.2733703 -0.83331746 -10.190659 -3.6835375 0.66410536 -1.2892395 -5.612199 6.1781106 6.1183662 9.506044 11.560807 1.12919 -0.4870927 1.4347427 4.390858 -12.843021 8.266695 11.336358 -4.1236234 4.997186 9.782515 -3.2662206 -5.3853364 3.2724037 7.61116 -5.762716 0.7696056 0.4034618 14.156431 0.91211 -3.9459906 0.16616979 2.595215 6.5021133 9.205229 -14.457548 -3.196704 6.724796 -5.605418 -0.4595743 -1.2005215 -1.3820789 -10.01912 3.79448 0.754467 -1.3760637 2.5703895 8.889556 12.377109 -0.7737304 -10.488719 6.089802 -0.62384367 -6.6932044 7.728109 -0.5606613 5.5618057 7.5438604 -3.457974 5.5914674 -0.16150618 11.56562 -1.3686299 1.6246619 -3.9281778 1.9512041 12.864545 6.0500655 -6.6773834 -10.333109 2.9234092 0.98864007 -8.767833 0.9035377 5.8417706 3.6089323 -4.6015134 0.052917276 3.930397 7.3253875 3.830222 12.789632 -0.5309826 -3.174558 2.4474664 4.7311535 5.612833 3.4892097 4.3127255 0.79412663 -0.1520777 2.2143314 2.4337444 1.5370779 3.134718 -5.045346 0.5446525 -3.4340453 4.6401134 -0.43894008 -0.1783899 1.5314081 4.5578375 -5.9510164 2.2117808 -2.2863998 -2.2428153 -4.7017145 6.8648424 -3.8830242 -2.329641 6.9983635 -3.5358553 4.1362395 -14.837775 2.448937 -6.0920906 1.3884063 -4.7832513 6.4611692 1.9949265 2.7638204 -1.1024508 -4.139265 4.923549 -4.1422563 6.4890785 -3.6087613 -5.7255683 -6.564293 -2.5670567 -1.9788245 1.7062066 -4.938485 4.845185 5.3821673 -3.3622968 -0.51246136 -4.5849705 7.120258 7.699857 2.3399162 0.6180273 4.5254836 0.9327191 -4.8305016 8.912626 -2.1068645 -6.978246 -3.4057271 4.9255705 -6.3951874 -1.7916702 -3.3993268 2.9222887 4.594344 6.8700013 -2.6688032 8.506372 -3.438016 -2.161568 -3.3052099 -0.05059217 2.1095476 3.3767614 10.472611 -0.32282138 0.8689891 4.7883544 -3.1282187 -7.418465 4.8427243 -3.0076213 1.567786 9.568625 3.9346457 -0.36938018 -1.0599995 7.786796 5.780892 7.37941 3.3346138 5.8598347 -3.7556465 -0.2925615 -6.129424 0.03753455 2.729545 4.5938554 3.8938985	13,14-dihydrolipoxin A4(1-) is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 13,14-dihydrolipoxin A4; major species at pH 7.3. It has a role as a human metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion.
7835	1.2185733 0.9905765 -0.9990185 -0.31533748 -0.020852491 -0.2027888 -2.3479507 0.2800142 0.10351604 1.0588951 1.1909503 -0.70529956 -0.9404796 0.38383216 -0.30148637 0.6270583 1.009992 0.21038023 -2.7037826 1.2714679 -1.021849 -1.5986876 -2.5613244 -0.71159905 -1.6857789 0.38273382 -1.4102507 2.3497944 0.6430249 -0.2895871 1.5307511 -1.0126747 1.2359896 1.7152768 1.7616324 -0.09563449 -0.20253867 0.9737076 -1.0280093 -0.9054917 -2.3023407 0.10262552 0.80191255 0.25563735 -0.030690769 -1.1131039 1.1517916 -0.970651 -0.96210146 1.8012955 0.45840833 -1.1342796 1.3944632 0.4215158 0.9672658 1.1351774 -0.75834155 0.69685745 -0.9077421 0.11510612 0.28368348 -1.5765756 0.28272715 2.1629803 0.3969639 -0.5639649 1.42754 0.6652968 0.7387362 -0.6714632 -0.6222243 0.47281432 -0.15273753 0.28865477 0.76798296 -0.6403194 -0.40368152 1.9054335 1.2032892 0.32719707 -1.4106388 -0.22766624 0.46890914 0.13716322 -0.33339322 -1.6130509 0.8417825 0.20316038 2.8658586 -0.9840879 0.42792815 0.23560594 -0.32738364 -0.29320928 -2.2593422 0.8234857 -0.91041476 -0.33233264 0.3359852 -0.36033076 1.5125753 -0.7543115 -1.7760131 -0.81928563 1.6835952 1.0122553 -0.3252414 -0.53583825 -0.35996258 1.8524771 -0.47958013 -0.47577602 0.17833692 -0.079558805 2.7256954 -0.87020296 -0.7274382 0.6638123 1.072856 0.69731426 0.8699553 0.095186636 -1.5545553 -0.70787245 1.0745283 -2.7383242 1.7510691 1.4416698 -0.7572603 0.82549226 0.1945177 -0.751651 -1.8204901 2.159653 1.8755484 1.0632579 1.8001323 0.6283805 1.4551854 0.55438656 0.85339487 0.16310036 0.17115298 0.25342655 -0.032897715 -1.7486473 -0.69350946 2.7277617 -1.7400278 -0.38701624 -0.07322553 0.20848502 0.10772933 -0.33148396 -0.04252579 0.6382572 2.4946456 0.5387294 0.6098599 -0.21178034 -1.801849 -0.76205045 -1.3070936 -1.5292795 0.03893465 -0.61296546 3.3330584 1.5027779 -1.3923179 -0.51942164 0.20581974 0.88617736 0.9997529 -1.141808 -0.7317746 -0.8761773 0.73961174 0.12801617 -1.3872193 -0.2974768 -0.8702377 0.64943135 -2.2244058 -0.27644145 0.97487426 0.92832994 1.0853816 -0.5397888 0.37821016 0.03461042 1.1772841 0.5857731 -0.26864493 0.9996886 -0.5920994 0.38131315 0.29477078 -0.3941164 0.40517125 -0.10401054 -0.30237666 -0.44993508 0.54882437 2.158477 1.045154 -0.3941953 -0.04647366 0.0077929795 -0.6924703 0.27640322 -0.6550468 -0.7173182 0.46012688 -1.7611716 -0.13597159 0.513577 0.7817556 -1.3888913 -0.9108868 -0.25602376 1.2118957 -1.5571495 -1.1419711 0.6846885 -0.6931952 -0.7240894 -0.76890284 -1.0179942 0.04791144 -0.55448395 0.36330083 -0.5556474 0.83584857 1.1114545 0.4137655 0.7499096 1.1777577 1.0514679 -1.7659078 0.27573463 -0.27965444 -1.2629236 -0.8609781 0.9751064 0.7196794 -0.46381277 1.3824148 0.35476395 -1.2249097 -0.8460763 1.0890667 0.6151035 0.11457051 0.41005218 -0.7534099 -0.19474521 1.2064855 -1.731087 -0.7561469 -0.19713736 -0.4221918 0.12931235 0.37181905 -0.096805066 -0.23287588 -1.3995719 -0.44859594 -0.63574225 1.11161 0.93419933 0.022535998 -0.9192839 0.46140286 -0.18341622 3.1625862 0.036584094 0.5120773 -0.53926545 -1.2295034 0.9854892 -1.3027561 -1.4804574 0.029702708 1.0859705 0.5136458 -1.0583631 -1.4047353 -1.2880175 1.1024485 0.19080845 0.4602032 -0.08841606 2.0496907 -1.2129055 1.5329252 -1.7297052 0.66591436 -0.21379367 -0.4175263 0.801224	Epichlorohydrin is an epoxide that is 1,2-epoxypropene in which one of the methyl hydrogens is substituted by chlorine. It is an organochlorine compound and an epoxide. It derives from a 1,2-epoxypropane.
72551463	11.709297 27.662764 7.954743 -14.136998 5.5825458 -29.094067 -10.524908 16.900711 -6.4258966 20.945137 30.330742 -20.912739 2.1273944 8.488212 7.5277214 -13.914599 8.745856 6.695732 -42.282547 13.961012 -22.573977 -19.152334 -16.38113 -26.428904 -22.354383 14.230495 6.2093987 28.873966 -13.30653 -20.505527 -0.17988083 -9.139922 -3.2771385 19.345728 33.33938 16.380306 2.5280812 29.83382 -1.7196076 11.627142 -11.62269 -12.319097 -6.533375 -9.076892 -26.448017 4.073581 7.289215 2.0447698 -7.160008 13.210106 31.712828 6.111835 21.77558 16.058697 21.686518 -13.049975 1.8823587 -0.3822558 -8.511486 -16.642641 6.1374335 -23.54247 8.348798 26.625904 2.505397 0.25028756 9.8149395 0.8173217 9.67453 -9.394295 4.69221 4.013985 -22.79008 10.277542 -3.3394437 6.958609 -20.308651 16.637901 10.889599 8.390746 -13.867206 -9.366021 2.1014514 19.27159 5.6979294 -3.9608047 12.283072 8.072962 28.31597 -17.604025 -1.2333707 3.3849306 15.3444605 -1.2869714 -10.169958 -0.4649792 13.025212 -0.5211436 7.942754 9.630272 15.15975 10.9530945 -16.461386 -2.8279533 -12.081922 3.5539963 -0.085415065 0.56979054 13.184646 30.157396 -24.003485 -2.466303 -24.343067 -7.5987563 14.83762 2.4547865 -11.826527 8.866987 21.755442 22.767462 35.29815 -1.719681 -21.998463 0.47754455 21.89531 -43.746685 38.083683 31.617245 -7.918588 31.574694 24.693113 -9.950019 -21.56383 20.775274 32.660313 -4.3110685 12.562186 -0.060747158 38.387108 17.747488 -5.1136703 -6.5564384 7.5622234 21.402077 36.598866 -38.711662 -8.025003 37.309204 -30.372044 1.2370361 14.168063 -1.0333194 -32.912365 4.27652 -9.188588 7.2545595 17.792156 30.21624 37.65712 -13.056375 -23.922787 9.242204 -21.774517 -16.902111 20.688782 -9.482729 28.451153 22.930412 -21.17664 6.0215244 6.905982 20.7113 9.918924 -3.499161 1.1811516 -4.26773 36.51701 12.797883 -8.343939 -13.760819 1.7752441 3.1798224 -11.7336235 -3.7149916 19.890726 3.2155678 -7.4364038 -4.4985075 10.249119 8.85319 15.853557 25.51126 1.6958848 -4.27164 -4.562473 11.059978 8.608971 1.6572014 4.122227 1.6669922 -9.729579 -8.888361 13.624207 16.47321 8.098875 -3.5949624 3.5189269 -8.875736 16.325676 9.945755 -1.9855492 5.476049 9.038038 -7.4101744 1.8645666 6.3839436 -3.4102752 -0.5256333 19.818655 -6.349613 -7.185008 3.012795 -14.787215 10.711806 -36.34055 -4.789826 -13.684273 -2.6743965 -5.3764753 5.7151127 3.8098412 15.163529 -6.928241 -13.168613 5.9025793 1.650551 30.499762 -7.646472 -10.94535 -10.677087 4.6566405 -2.5906024 1.7880654 -10.659907 13.818152 5.934686 0.4444082 -6.1775312 -8.379184 13.811992 23.829002 9.772103 4.694123 2.904311 1.8619795 1.5082592 15.9215765 -22.600863 -15.687969 -10.186689 4.4104166 -13.444877 -6.4155564 -8.803007 10.592322 -1.8514858 12.700546 -2.0290895 20.38028 -9.058605 -6.30117 3.1601686 12.376267 1.7143146 19.843325 20.232235 -2.0220675 -12.127611 10.998787 -2.7766051 -5.5834017 -0.5537037 -13.247694 3.0481918 22.590445 1.3077607 1.2463164 -12.555988 15.058071 3.6523626 21.219896 3.0969744 20.215609 -7.932577 9.14437 -19.394901 0.34218428 10.170856 6.6910777 9.99639	(3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA.
135398687	-1.8368752 7.6722736 -3.336413 0.4379452 -2.4938467 -4.566207 -4.832855 1.1270481 0.0356151 -0.45253408 3.625482 -6.691203 0.4128644 7.9576917 -0.67935926 -0.066861376 -1.2117594 1.1288939 -11.167902 3.3071456 -5.48262 -3.9535377 -3.552533 -2.6287727 -5.159564 0.9496312 -0.75089586 2.5845597 -0.36947808 -2.7566805 1.9842372 -1.745128 2.1769574 6.3890724 5.5038223 4.8731384 -0.9218558 0.07541403 -0.80748415 -1.3368183 0.8359964 -0.34625924 -4.1811514 -3.4371252 -3.1007562 -0.47559375 2.007384 1.5911247 0.052886426 1.7176602 4.437966 -1.1227151 0.6771988 3.4815922 0.43600732 -1.4839686 3.3790927 -1.422953 -3.5971477 -2.2604969 -0.791235 -0.59551334 2.201164 3.6914144 -2.665236 -1.2804325 2.717359 6.1565266 -2.3868794 0.23169242 1.2709247 3.1743484 -5.618485 -4.56828 -0.48399603 -0.20088169 -3.0162294 4.954919 5.884127 5.916266 -0.90523183 -4.80544 2.3987768 4.8198967 -0.2803064 -1.482569 3.6592546 1.4756473 5.4407206 -4.1035004 -2.8309915 -3.4025393 0.40805876 -0.27766073 -2.4231443 6.3857136 0.25244918 -0.97408104 -2.2634196 0.67516756 0.88150835 -3.493241 -6.058965 -2.6024425 6.055644 -2.8097708 1.5688707 2.9570284 -1.5743207 2.6760018 -2.4425046 -5.0385313 -4.0682974 -2.5982158 7.2468505 -1.4350375 0.48777574 0.16356707 3.6905708 4.4938006 2.6341684 -0.8527062 -9.878383 -1.5631039 4.853189 -2.6299129 8.6362505 3.077627 -0.981144 4.310787 4.6365094 0.18426941 -7.5481186 0.99030495 10.411635 -1.0548228 1.9036068 -0.1262404 7.09351 5.7710276 0.23572792 -4.592922 -0.076652616 6.772074 5.1835265 -1.3980736 -2.2100406 4.9573045 -3.9267788 -0.3038325 2.4276674 1.8683128 -14.401314 0.087889336 -0.6509416 -2.4545674 8.994242 2.32344 1.2307411 -6.527993 -0.06451034 0.44813967 -6.8647346 -2.593875 3.6726348 -4.8607507 6.829685 2.85654 0.5541206 -1.3040056 -3.1971061 -1.1821532 3.876769 -5.1414995 1.2049205 -0.57285786 4.1300716 3.3560565 1.7825929 1.4687274 -0.7749234 -2.6418006 -1.7976372 -1.4540989 6.3252683 -4.0813675 -1.3238267 3.2933195 4.3323503 -1.4044964 6.6702685 4.11779 -0.4818532 -3.76356 -3.122955 2.0450368 1.9158382 -1.8658441 -0.7136307 -1.9908375 3.1407523 -3.2691407 3.7746215 3.6969817 2.2673898 3.3364387 1.5172839 -4.2520385 4.4766655 1.1270548 4.2991996 5.4696746 3.2791617 5.6896024 5.2282934 3.569068 2.0821717 3.2634037 -2.3752792 -0.6866493 1.6396618 -11.4538145 -2.044944 -0.00579682 -7.9851294 -3.8844898 2.082075 -5.1625195 -0.18785499 -2.282116 -2.0713966 3.7953749 -0.33455074 -1.3896834 3.003522 -1.2944752 2.794727 0.48911092 3.631667 -1.257095 1.9803797 -5.797988 -2.8927817 -0.74817514 2.3539 -2.2507758 1.3104668 -0.11167845 0.3984637 1.5073495 6.6671343 1.6042492 1.4429704 4.970593 -1.5040091 1.5093516 2.856348 -5.3297005 0.71067095 -1.2276804 -0.99940825 -3.6028888 -5.1396427 4.0825295 -4.4779105 1.6209396 2.148647 0.5809838 3.4313214 0.51439524 2.0586474 2.1581538 -2.0567667 0.53446746 5.834595 -0.25899935 4.678253 -0.20448218 -0.2573935 -2.5602915 -1.6901313 -2.586204 -0.55594134 3.9705918 5.6253366 -3.6785784 -3.4663532 2.0025158 2.9307902 -3.1900494 0.9953501 -2.340799 7.0671706 -5.387121 -1.6521538 -5.1156774 -1.3270864 -0.42957956 0.028456949 0.9360474	L-erythro-7,8-dihydrobiopterin is a 7,8-dihydrobiopterin in which the 1,2-dihydroxypropyl group has (1R,2S)-configuration; naturally occurring form. It is an enantiomer of a D-erythro-7,8-dihydrobiopterin.
52940090	3.0404277 18.099411 3.050522 -40.19913 -13.604787 -34.521587 -5.087559 20.640106 -8.384161 22.42498 29.668968 -25.502003 13.619418 1.6378171 5.32156 -29.55732 5.622228 -2.5490794 -48.592094 -3.4735603 -21.868755 -32.80823 -24.218994 -39.307922 -22.002655 3.3932157 19.568844 50.912853 -19.286636 -32.82606 -3.7533188 -14.913411 5.8231764 22.315477 40.321884 20.837234 -2.4115193 26.000957 0.3456304 19.567352 3.7967186 -11.381922 -5.2819214 -21.888834 -39.378387 8.933888 2.4904652 11.405282 -10.882014 29.010118 40.812965 -7.7972164 30.014755 31.905457 35.22245 -12.6934595 1.0531697 -1.5398341 -10.199907 -20.394657 15.379258 -25.462381 15.039486 36.770103 -22.644053 19.813236 21.447035 -4.889712 26.391382 -5.1634436 13.717052 24.712826 -50.552883 6.7951617 -20.5696 -0.018463746 -37.691998 6.8245144 10.851913 2.1953332 -36.09101 -13.861096 -17.03618 18.789038 15.384375 -10.009443 9.176788 10.216052 29.44066 -3.3507316 -7.273271 12.420161 20.52839 14.544374 -9.518413 2.6254902 25.047573 -0.40001857 3.9677372 -0.7445366 20.236471 4.0707903 -32.1262 -19.36051 -14.712689 4.241806 -9.585721 -9.897433 13.765923 28.775846 -26.48594 -2.6972935 -38.853622 1.3969543 5.342195 -14.645113 -9.506003 16.94509 25.31139 41.86696 38.940887 1.7376823 5.7370715 6.690273 15.422435 -63.165104 51.714897 48.535988 -9.445524 31.801586 35.068016 -2.733512 -43.928658 36.163216 41.5884 -6.9236207 -1.0179936 3.853485 76.799706 26.103676 -21.845293 -6.641342 0.5737098 33.694687 42.074696 -80.730194 -7.6130533 28.616936 -49.58417 4.011915 -7.8164153 2.426409 -54.043957 20.01198 12.32406 -4.962774 34.816998 42.248455 61.185738 -22.604378 -62.165813 13.398696 -19.08209 -37.353676 14.843904 -20.384537 33.06631 36.353992 -38.819195 10.720957 12.670737 44.21416 2.177511 10.313623 -18.071661 -19.655085 58.21818 45.77606 -28.854996 -42.1385 9.332254 2.5609899 -30.808989 7.05576 29.209751 9.709605 -17.118425 4.1728606 9.90065 18.416847 18.107958 52.695095 15.71514 -15.797839 -5.6989975 5.941313 25.16967 8.130883 7.2218714 10.560983 -17.956573 -5.0392733 20.873865 33.740395 -1.9435892 -9.452847 17.36608 -1.8316638 17.120687 15.662462 -15.686858 2.2257729 -3.7206082 -26.624168 10.006417 3.3323412 -7.9321146 -3.6990879 33.423576 -2.8140087 -0.9281174 30.962608 -29.222576 20.306446 -51.224625 10.794223 -17.35158 12.81908 -13.718121 20.687551 2.778398 14.872557 -27.129385 -23.013329 18.07039 5.7785425 26.651924 -17.894182 -19.971125 -18.351885 5.9269075 14.378979 -0.36629996 -19.321129 6.9029336 3.6784928 -2.5942762 -1.501919 -19.574549 25.84863 23.964228 5.565017 1.0730767 13.231006 0.07927364 -3.024261 26.99137 -29.11174 -3.5362048 -6.02476 -1.2003407 -38.027813 -10.300683 -1.8998514 9.321479 19.355953 16.603518 19.10738 30.75723 -17.768307 -15.013719 -5.5342336 22.388735 16.58038 23.804495 22.668741 -0.23667373 -1.8699874 7.90872 1.7607956 -33.478085 24.318224 -22.39364 -0.22603007 35.237957 -6.1902165 -5.2047925 -6.582249 36.833336 16.326975 48.09786 6.9106956 31.551147 -6.5222545 -2.544859 -35.920155 -0.93195283 12.246768 21.925488 12.84465	Undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-) is the organophosphate oxoanion of overall charge -4 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine.
6896	1.1660869 3.300414 -2.821809 -1.926074 0.14590657 -1.6031401 -3.3375776 2.1545987 -0.5880448 1.483489 2.9068103 -4.0806694 0.7624843 4.9509077 1.2129979 -1.5435574 2.3538177 -1.0695319 -5.629531 1.3518265 -0.61909264 -1.3300196 -0.32131103 -1.1097112 0.6553868 -0.32335475 -0.69316304 3.1995034 -0.6624081 -3.2809749 0.35407 0.5370982 1.5488598 2.6295133 0.5254571 3.2221859 0.14365312 1.4737887 -0.22424404 -0.45538035 -0.12165545 2.2065792 1.866513 -3.1510522 -1.68372 0.13735235 3.3534434 -1.2734 0.9069344 1.8787255 1.8528169 -1.2449611 0.552929 1.4982554 -1.388147 -0.8575418 -0.5461092 -3.640461 -1.9795657 -0.5660901 -0.23717877 0.50741225 0.3909809 -0.6956152 -2.3434837 1.0518107 -0.8181237 2.2945967 -1.1854182 1.1967189 1.0447323 1.1590526 -1.9214563 -1.4328458 -0.42207858 -0.401867 -1.9764915 1.6532991 4.16549 3.4786353 0.9314298 -1.4297961 0.85146725 0.90254503 -1.5883217 -0.44477892 0.8971659 -0.8361737 2.2469954 -2.0373821 -1.5683537 -1.4512558 0.027880982 0.4982247 0.19318569 1.8064907 0.46314058 0.8600558 -2.338008 0.10023828 -1.653811 -3.69714 -2.5548985 -0.0037810244 1.8639976 0.17483449 0.7648748 -2.9565556 1.7294768 -0.20189048 -2.0935082 -0.73725617 -1.5914739 -1.8695073 3.83427 -1.4753544 3.0958304 0.66047025 -0.13619009 2.2278385 0.91774476 -0.13626154 -2.514257 -1.29046 2.4900005 -3.1463854 2.5571084 0.8867279 -0.058917817 1.4814769 2.6664042 1.0610554 -3.393503 0.65867686 2.5364044 0.8770371 0.16131958 -0.26803908 1.7320641 3.7688763 -0.5430391 -1.1717585 -1.9614732 1.0290011 4.8113933 -3.003097 -0.96498036 2.2851715 -3.1310034 0.5964607 3.2455587 -1.9083083 -6.485745 0.46008295 -1.1716998 0.057622194 1.7383311 0.91988456 -0.45836118 -3.6703906 0.061038196 -0.9653684 -3.2238903 -1.3869015 2.429353 -1.5483735 3.633555 3.2135606 -0.55036324 -0.90905696 -0.43333912 -0.5880131 3.542916 -0.62202466 1.2989689 -1.6645904 2.6254067 1.3559208 -0.74531174 -0.02585926 3.0188534 -0.04481381 -1.2359974 -1.5694505 1.5926701 0.5864394 -2.9706502 0.9762208 -0.3567321 0.46893626 2.7609186 -0.4302352 -0.7320573 -1.1933866 -2.984108 -1.0273443 -1.0562776 -1.7403007 -0.228825 -0.76605827 -0.083453864 -3.7152858 0.5815377 0.86425424 0.36546144 0.8272406 0.09904567 -2.1658223 3.6335797 1.431798 -1.3223016 4.232376 0.47524542 2.5355186 0.90362954 0.15303421 -0.05236207 3.2933764 -0.2760562 -2.2237427 0.56532246 -4.2081842 -3.4979596 -0.2938692 -3.4988327 -0.56136954 3.355516 -2.0217054 0.30541027 -2.5994828 1.9958191 5.479258 -0.029424384 -1.1207998 -1.7356868 0.032906532 -0.9184218 0.066820055 1.3064415 -0.4903988 0.83578026 -2.496331 -1.1416991 0.6388168 -1.5471187 -1.9267585 1.3882436 0.4946999 -1.4176853 1.8925147 -0.45627385 2.8262734 1.8004788 -0.49297073 -0.9479071 0.6361188 0.82118404 -1.6232612 0.688969 -3.24048 -0.099873364 -0.1845059 -2.3991444 2.2776995 -2.790542 0.048079103 -0.4115593 0.3096757 -1.4830327 2.564908 0.9561205 0.15631711 0.62872493 1.7479444 3.1465914 -3.4046407 2.3936894 2.3609455 0.43150032 -0.06892526 -2.5054607 -3.3536465 -1.6118898 2.9797688 0.78279924 -2.2556884 1.7756513 0.8594842 1.8414586 -0.5384056 0.37913078 0.0915242 2.806607 -2.6320481 -0.3025812 -3.0862885 0.14442605 1.439763 -1.6731309 0.7852769	2,6-dimethylaniline is a primary arylamine that is aniline in which the hydrogens at the 2- and 6-positions are replaced by methyl groups. It is used in the production of some anasthetics and other chemicals. It is a drug metabolite of lidocaine (local anasthetic). It has a role as a carcinogenic agent and a drug metabolite. It is a primary arylamine and a dimethylaniline.
119058171	4.7729726 7.639454 4.7279634 -9.176308 2.7093444 -8.837994 -1.2752868 9.041495 -6.0055094 8.637147 11.089048 -7.709872 2.689828 -4.5735674 -0.68269354 -9.276677 1.8751596 3.1005332 -14.956686 3.2830002 -12.733509 -11.368817 -4.710964 -18.183815 -7.4454374 9.971479 7.0693245 11.901318 -9.828377 -9.064263 -2.308371 -6.5692596 0.26587975 13.478347 8.047103 10.271715 -0.882717 16.962498 -3.4002612 12.797151 -6.776413 -7.693559 -0.5547401 -4.5290685 -14.226446 0.79029566 2.9318218 0.99311036 -4.1562557 6.8534408 13.559676 4.201138 9.064614 8.037125 10.587487 -5.116408 5.6922126 -0.5061901 -0.72077984 -6.6507673 2.4666853 -12.237146 5.6529055 14.131111 4.5005918 -0.6823612 3.8947687 -0.5434387 3.5125794 -0.09827429 -0.4372576 4.1146293 -10.682669 6.970813 -1.779301 0.29325047 -6.7516885 2.0816376 3.2514217 2.0713713 -9.03555 -6.505374 -1.9877071 7.1831493 4.7135525 -2.9682708 4.503912 6.1383004 13.648995 -4.3111596 -0.33624062 6.0599413 6.036726 4.233321 -1.600213 0.5216923 7.6742735 -0.02764643 6.028464 8.567035 7.372628 8.182355 -3.738535 -1.6634575 -9.67823 1.9196962 -2.0253162 0.9341608 5.993298 15.958002 -11.703489 -0.6353772 -11.688058 -0.61989933 3.1029048 0.43296847 -1.8471894 1.910352 4.7624145 11.272224 13.038301 0.6706726 -10.907063 -1.8094789 4.59236 -17.026115 12.670002 12.262592 1.3953358 13.100218 14.713738 -6.3909664 -8.317706 8.953439 9.775616 -1.9538541 3.9170885 3.0554497 19.768576 3.7028766 -5.865291 -2.0347185 1.7205554 11.200412 16.558823 -21.302124 -5.066007 14.747246 -12.039858 2.808446 5.7473135 -0.13178435 -9.443417 4.3974104 -6.404434 3.0730238 8.498583 13.932707 17.807016 -5.333537 -13.12056 3.3314133 -9.280855 -10.941241 9.062285 -2.1985753 9.424871 11.381409 -13.085726 4.484238 4.0226574 13.56089 0.64961904 -0.103708126 -0.98873067 -4.3338633 21.12822 10.891336 -12.097993 -14.448463 5.6129265 -1.1374252 -7.2646565 2.922334 8.131549 4.842451 -3.921092 0.33020908 6.041834 8.982811 4.981947 15.3349285 -0.38626188 -2.5616715 -3.1610081 3.136301 4.0311766 5.797186 2.9465327 0.19577354 -11.000318 -5.907543 6.2152147 8.892334 -2.0759382 -4.526305 2.5347834 2.395733 5.3149376 4.7622585 -1.5331838 0.655498 4.7390165 -8.223854 2.7447512 2.5668287 -10.961203 0.84282464 11.939456 0.40897545 -2.0847461 7.647723 -7.221434 6.828565 -19.294735 -1.087802 -3.8920805 4.372185 -6.2026076 5.491757 -0.4714533 6.4775047 -9.069063 -7.380894 2.5041206 1.5937699 13.899708 -1.7540084 -1.1152396 0.25980276 4.72981 2.5968807 3.7121046 -5.386919 6.960784 1.2352755 4.092575 -3.3893113 -5.043463 6.206004 11.8869705 2.1692054 0.37262937 1.0567467 -3.133852 -1.3836714 9.553388 -9.449201 -4.3585258 -4.768777 3.3080983 -8.151031 -3.7870219 -6.9472256 6.9575987 -0.4658524 5.196885 -3.1272821 12.686691 -7.361449 -3.7312171 -1.4152001 8.552728 4.8479476 7.034804 6.9932156 -6.0431657 -7.0434456 4.2725005 -3.1677485 -5.3942885 -1.2968978 -6.8516564 -0.91667616 12.889361 2.5394392 0.9460794 -0.66776603 8.835092 3.1627533 15.733618 2.45018 9.751951 -0.8934472 2.9982655 -13.542583 4.775576 5.408089 7.91557 6.9404035	S-tetradecanoyl-4'-phosphopantetheine(2-) is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-tetradecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-tetradecanoyl-4'-phosphopantetheine.
1369	-3.6874094 5.688276 -3.2597091 -2.7371154 3.1614482 -9.800478 -7.7777724 3.6793976 -5.175086 2.6900907 6.102798 -4.5196686 -0.2863434 5.453349 6.5592318 -3.4247549 1.839618 0.35754746 -9.378122 4.5872874 -7.125841 -1.2647476 1.3507261 -5.665435 2.0663476 -2.2637308 -1.1285682 5.5058312 -3.5565395 -4.7236137 -3.477794 -0.95633125 2.2866225 3.4974644 -1.6402304 6.1166835 2.569434 3.2028804 0.037949912 -0.15921602 -3.5915859 2.5306826 3.526899 -2.0825577 -3.5291448 -2.4097552 9.812719 -4.8297057 -3.3374414 5.0309505 6.9767914 2.4844384 4.684443 2.8929424 -3.782392 0.2666848 -5.0038843 -3.3129652 -6.989284 -0.73335475 2.5751805 1.7089658 -0.21823974 -0.32864562 -3.7929616 3.7600417 -1.3395005 1.016595 -1.8053753 2.873438 1.0664283 2.0741642 -1.2883902 1.8483493 -2.7135262 -1.336528 -4.5136914 6.6018248 7.0059233 8.858892 4.1604896 -3.6035295 0.854053 1.0383415 -3.408693 -2.3337932 -0.3799363 -2.8699927 7.0585113 -1.0025399 -0.7324514 -8.228303 -2.5701005 2.713152 1.892535 1.839336 1.8724767 -1.7188314 -8.394088 1.9547714 -6.580756 -2.3444114 -6.0886264 -0.8732059 3.8946185 0.30893975 -0.77413434 -6.1899104 2.8350184 0.78327453 -7.461704 -3.9088824 -2.8486664 -3.892769 6.189115 -3.980557 4.665006 3.0145812 -0.96420825 8.470796 1.9918537 -1.6600124 -5.846183 -3.9990041 10.337308 -5.0928674 5.105559 3.9916573 -0.12483908 1.4655067 5.8672447 0.28386608 -5.714075 2.8626816 4.79346 2.785238 -2.429337 -9.18874 -1.0183642 5.418044 -3.046003 -1.5940298 0.46885 3.1221082 11.944444 -4.0586495 -2.7357824 1.9119474 -5.858812 0.7699696 12.295808 -8.664889 -9.402462 1.0491315 -2.388845 -0.5348489 2.5587454 -2.383001 0.35999247 -7.4376736 0.2991016 -1.4816089 -6.285871 -0.3175221 6.049743 -2.5551481 10.008422 2.6811497 -4.3291326 -5.5292397 0.4623683 -2.7653887 7.3892016 -1.3868666 4.517635 -3.141477 5.533729 0.51837957 -7.308597 -0.53916264 8.727716 2.2444472 -5.261691 -0.28184932 4.087759 2.600171 -6.978787 3.0933068 -2.300796 0.05811753 8.851431 -2.3450565 0.5246764 -1.531261 -5.959789 -4.0406895 4.8227506 0.009782881 -1.8229795 -2.0732682 0.69939 -13.768818 3.7331626 4.0134077 1.3544228 3.283583 0.60288024 -1.6544654 7.72339 5.5046554 -3.3089225 9.173929 0.43058783 3.5030627 5.9897556 1.4709889 -2.7341938 2.265701 -3.152567 -4.2664843 1.5068313 -8.973331 -7.824815 -3.7393484 -5.523833 -0.44909608 7.910619 -1.2565315 3.688945 -2.6434815 1.1092147 11.5792265 2.3804488 -1.3486943 -3.1594267 -0.22072494 -2.615368 0.8231272 0.59885335 -1.3465014 0.120443225 -5.5649147 -3.701454 0.55390626 -2.5929592 -1.9671308 5.8779616 -2.0892272 -5.6737785 3.3371072 0.7878781 7.717482 6.418237 -1.7489659 -6.8985596 -0.14751688 4.4365315 -3.9000936 1.1903204 -6.519982 -1.2105864 -2.9187052 -4.108189 4.550153 -6.8014646 -2.8680747 -2.5996454 2.9314346 0.523876 6.5317388 3.5437741 -2.5611572 1.7459793 10.2080555 11.637146 -5.0084333 3.5536468 5.281362 2.9357169 -1.4360943 -8.861162 -8.801005 -5.006396 9.380889 6.3239784 -4.3911424 7.047301 -1.9600959 6.7058353 -1.235167 3.8461769 -0.43836072 7.4239454 -2.6352031 1.7201598 -3.458551 1.0174943 1.6528671 2.369251 4.023336	8-anilinonaphthalene-1-sulfonic acid is a naphthalenesulfonic acid that is naphthalene-1-sulfonic acid substituted by a phenylamino group at position 8. It has a role as a fluorescent probe. It is an aminonaphthalene and a naphthalenesulfonic acid.
2474	6.126951 6.1834664 -2.3471906 -5.940057 -0.3130451 -1.0328277 -5.877392 4.242184 -4.421563 2.615173 6.6498055 -6.7172365 0.53762966 5.4740086 -0.2786091 -2.5556824 6.3041844 0.7977248 -5.2523932 3.509179 -3.4271042 -1.3747718 -4.256788 -4.9630094 -0.89222026 0.91051185 1.7847687 8.014788 -2.84486 -5.4517856 2.0277233 0.55405533 0.42831105 5.772977 3.3317027 2.9280918 1.7819306 3.7154706 -0.94000417 1.4687041 -3.1287715 0.28941098 5.746794 -3.019467 -2.9795759 0.52773356 4.304055 -2.6553037 0.1382688 3.1454635 4.829585 -0.061254516 0.57486767 2.617796 -1.2714355 -0.39683282 1.1137902 -2.0479624 -3.36086 -0.4980115 1.9815888 -2.7824974 0.68914974 4.1347666 -1.3220959 2.216343 -1.4239863 1.6365893 0.502118 0.6237303 0.35318032 0.9893271 -3.577211 -1.498301 -0.7292785 -1.2687926 -1.5825176 5.442624 5.8146095 5.7144074 -3.7712839 -3.30619 0.36265838 6.524554 1.0385202 -3.7628596 2.0502422 -1.7147373 9.5077095 -4.858941 -0.54487765 0.122973755 -1.752476 2.911914 -1.102118 5.047753 -1.0897633 0.5592564 -2.3167672 2.685949 -0.8400205 -5.673202 -6.1756916 -0.13295066 1.294388 1.6267596 -1.6621678 -5.3129478 -0.975814 5.519967 -3.546491 -0.39043814 -1.926911 -0.6145903 5.2659283 -4.7721844 2.376185 3.0555246 2.5519543 5.9521995 1.4830859 0.92604417 -3.327978 -1.1449488 5.8906937 -8.229818 7.564439 3.473705 1.7469933 5.036636 6.3184385 1.0563836 -9.690702 5.9023094 6.4835296 1.0490681 1.8838874 0.86174893 5.8304243 6.442596 -1.2718138 -1.4831715 -0.8288246 3.015041 6.251137 -6.839957 -4.737335 7.7602205 -4.826656 1.937384 2.08558 -0.7903764 -6.1757045 1.2380692 -1.6352167 -2.1553478 2.7044916 3.3885028 3.6377013 -4.5356965 -5.281788 -1.6325042 -9.285448 -4.211642 1.0816588 -4.6352277 8.178556 6.2901692 -3.2197254 -1.0006951 -1.6525334 1.1908972 4.256294 -0.7593418 -0.31960025 -2.5217133 3.321872 5.6712394 -6.8142076 -2.1610742 5.6120844 1.6465069 -3.1067984 2.6168015 3.5912879 0.95622176 -2.2793267 1.9938221 -2.605333 3.396907 5.3940434 1.9435774 0.728223 -3.1359804 -4.113492 -1.2676282 -1.0386097 -0.7253536 1.541943 1.4479631 1.9593968 -4.786193 0.7135267 3.1370983 0.24107294 1.6402516 1.7225206 -0.13546787 1.644183 5.423676 -0.3786459 2.1008399 1.2178355 0.8793002 3.4416614 0.5862693 -2.6487594 -1.9388478 -0.7651277 -0.7049114 3.4298563 -2.5851452 -6.0140543 -2.4919338 -5.8509135 -0.54365027 1.6152831 -2.5498347 -2.0208697 -0.08751359 -0.6097136 2.7655983 -0.59591717 -2.3067741 -0.29218408 2.6240463 0.5578468 1.5113066 0.3165439 -1.2708786 0.94725466 -4.6828628 -3.817312 0.04110147 -2.6592755 -2.1114812 3.832093 1.2424005 -5.215949 2.8654933 3.9140527 4.575362 4.7470937 -0.85633683 -2.3913875 1.2876116 3.989574 -3.6209526 -0.19607145 -6.467084 -1.6022525 -0.3615228 -4.252513 1.6848885 -3.6915271 -0.46220607 -1.0046589 -1.3778089 3.3990958 2.7576427 0.07657078 -1.5879738 0.7390334 4.3704615 6.0368924 -5.129977 -1.3935101 1.1351374 -1.0892135 -1.721302 -7.313978 -4.405387 -3.7735054 2.4674208 3.0717769 -2.8834014 0.81162596 -1.7282248 4.052044 0.49610218 2.8737035 0.09536209 7.407701 -2.754008 -0.36602217 -8.016183 1.057289 0.031435423 -1.1295447 4.3738613	1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide is a piperidinecarboxamide obtained by formal condensation of the carboxy group of N-butylpipecolic acid with the amino group of 2,6-dimethylaniline. It is a piperidinecarboxamide, an aromatic amide and a tertiary amino compound. It is a conjugate base of a 1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium.
11274280	-3.3547182 10.540687 0.48148203 -5.9422207 1.4483249 -29.052036 -6.0310655 4.4785757 8.364667 4.7991486 13.916816 -16.881123 -4.863738 23.03085 16.162521 -1.4513607 13.390661 -5.3328023 -37.78005 16.77433 -10.630696 -21.429258 -6.370324 -13.765223 -5.0295367 0.5456361 2.1111221 18.35937 -3.4938297 -8.065991 0.45549682 -2.5572925 8.172691 11.618192 16.97491 4.802548 -0.96914923 11.147874 3.848045 -2.9991753 -10.729731 5.617983 -3.454347 -10.995076 2.162814 -2.6087763 10.850178 -1.398465 2.9683218 26.999317 15.114588 -1.1499014 9.243197 6.1278954 9.000405 4.068118 -14.419217 2.175646 -5.890606 -2.087114 -2.3961258 -8.46386 -3.1024604 6.6756563 -5.910798 -0.8153089 4.700807 6.4167595 -1.7108033 -0.32421148 7.3412037 0.34793937 -10.0991535 6.1390333 -4.6614337 -13.053531 -25.040892 26.191458 12.352441 14.810426 -5.530675 -12.11612 -3.7489352 2.1290014 5.509638 -3.6319606 3.1532104 -2.3852236 20.558607 -10.05618 -2.9699056 -11.694257 -0.63116467 2.4989352 1.7803814 -3.2443175 9.903854 1.5376261 -8.382997 -1.7734452 8.701797 -12.794843 -21.149752 -2.8288493 14.999851 6.6831884 -0.99466866 -6.895935 5.24634 -0.5261369 -12.204824 2.2698176 -2.2587504 -2.7383864 22.7094 -13.641849 -1.9666197 2.0158453 12.487005 17.313745 14.737419 1.8171527 -15.882878 -8.341564 16.703424 -26.431932 19.422035 14.784487 -18.19279 8.83582 2.822522 3.1387203 -21.506363 10.678236 32.27739 13.78201 0.85657614 -10.56715 16.586864 22.7253 -10.093824 -2.4282737 -0.48264962 10.251931 31.98014 -16.92178 -8.578244 12.6738615 -17.987766 1.8602535 19.646126 -1.8282223 -28.036655 7.3365164 -7.279271 9.723146 21.53535 8.923515 13.886758 -16.535126 -17.768295 3.181177 -6.4044685 -6.01839 19.211306 -5.679979 38.30985 14.011045 -10.839322 -7.7454453 6.347239 14.462539 15.032202 -3.8496275 -0.22508983 0.26297396 15.228169 8.250915 -8.812012 5.3872104 -1.3815796 -3.2592182 -23.784065 -6.277658 6.0225673 -6.974725 -7.4601717 -1.3807597 -0.6738715 1.1112075 13.800393 3.9672444 4.5747523 6.5456033 -8.619032 5.0236044 9.943137 -2.8488462 -1.2781172 -1.5555085 2.7347488 -13.820736 8.118172 14.490885 1.4804571 -2.6808662 -4.21393 -3.8097851 7.5903416 7.888551 -1.8865747 7.0760427 -4.577697 -4.6749945 2.4319844 7.42975 -2.79015 5.12827 1.5961713 -10.859568 1.101349 -11.506486 -9.921203 4.101853 -12.378406 -8.958919 2.7894304 -1.3191085 7.166028 -5.1191487 8.081668 16.563866 6.99952 -2.863141 -10.214049 -0.99206364 5.321129 0.26588154 -12.098916 -10.504397 -2.04796 -10.244442 -8.0212345 -1.1714587 10.693163 0.12959063 4.3446875 -6.419957 -5.539713 0.99900484 4.792676 13.0800085 -1.1611536 6.346202 -0.87917626 5.588819 4.4327984 -21.003317 -2.567729 -5.933551 -6.2947083 -12.697829 -7.5832944 4.5217357 -10.635047 -1.5045992 6.291535 4.2909737 8.21157 6.599647 6.9230423 -5.255396 0.16506007 17.576801 22.85218 8.60889 5.7318974 3.4820907 9.459776 2.9616697 -13.636905 -12.01875 -6.262608 10.052575 14.882884 -13.824236 1.4215922 -5.000888 19.978304 7.4616737 2.7095284 -2.8789499 22.23542 -2.9989817 6.4984207 -16.911066 3.3205829 -7.989395 9.709268 8.134152	Quercetin 3-O-alpha-(6'''-caffeoylglucosyl-beta-1,2-rhamnoside) is a quercetin O-glycoside that is quercetin substituted by a alpha-6'''-caffeoylglucosyl-beta-1,2-rhamnosyl residue at position 3 via glycosidic linkage. Isolated from Sedum sarmentosum, it exhibits inhibitory activity against angiotensin-converting enzyme. It has a role as a metabolite and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a disaccharide derivative, a cinnamate ester and a quercetin O-glycoside. It derives from a trans-caffeic acid.
71728450	2.3598602 3.958406 -1.3369689 -4.247046 -4.412329 -6.706119 -5.811368 0.93524164 -3.806346 4.484251 10.631788 -6.693594 3.6640909 8.186307 5.2455316 -2.92246 8.048448 -1.1554365 -10.176507 5.5843034 -3.228667 -4.5995536 -1.5356519 -8.318245 -3.9531758 -0.16809806 2.049823 13.412368 -2.3015525 -5.107076 -1.6062814 -0.44804877 2.7486165 5.5521054 7.387599 2.8232827 1.3980011 3.3472686 3.3864512 0.23975146 -1.5638826 1.7778573 1.6492336 -5.992926 0.79181486 -0.40890965 4.5143986 -4.2561684 -0.97703236 4.130945 7.23782 -0.70843786 1.5937928 4.725537 -0.20402513 3.3028567 -4.684889 -1.1971111 -2.3679867 -2.6165671 -0.17187735 -2.541273 -1.9141713 5.873382 -2.4767282 2.0097954 1.9218415 2.80226 3.6086354 -1.9324024 3.3808908 2.957828 -4.3839326 -0.6964916 -2.8560798 -4.3976464 -9.099432 12.153831 7.109269 7.1566505 -3.3487127 -4.7282386 -1.2276043 5.579754 3.1954062 -4.017889 -4.40313 -4.3076477 10.752643 -3.7135823 0.4031078 -4.753154 0.97538054 2.5757866 -0.7140199 1.3496025 0.16797417 -2.2956972 -4.6709037 -0.1393065 3.0648127 -8.43349 -7.56843 -3.3486316 3.815089 3.4560435 -1.6783996 -4.9532123 0.6882578 2.4754443 -3.6857588 -0.06883347 -5.0040827 -2.8606262 6.000298 -5.073548 -1.3560224 2.690334 4.3624315 9.036535 4.5131845 0.0061772317 -0.042164624 -2.9713867 7.6395993 -10.941633 7.20219 6.388624 -4.202708 4.626575 3.254878 -0.6346241 -11.279484 4.9536796 8.906556 2.9477348 -0.23033957 -2.7219057 8.317944 7.788907 -2.030183 -0.1557464 -0.8350821 6.3521695 7.9464293 -10.487155 -4.746395 5.461267 -4.6492805 -0.04682619 1.2295775 -2.28091 -10.049198 4.6941605 0.08577444 -0.7595563 3.2281756 4.133357 4.7445455 -8.228593 -6.574406 1.5816939 -0.76618475 -4.579622 3.818934 -3.8916693 10.417735 8.252736 -5.124128 -2.137477 -1.4433386 6.027801 3.71619 1.7550696 -1.0760411 -1.305163 4.658628 2.5899694 -3.3124642 1.0007966 4.974573 -2.2814875 -9.045206 -1.2442285 3.6089964 -0.4376942 -7.7748446 2.0835335 -1.4812374 1.6446112 6.624957 3.0899818 3.8478544 -2.0743983 -1.4093524 1.4150761 9.180079 -2.9475894 1.3083993 1.3997152 2.624131 -2.0087833 2.2995036 5.0516706 -0.36117235 -1.1492795 2.1260982 -2.6184654 3.9251173 2.4160066 -2.3591156 4.294801 1.8400633 -2.9006531 6.911462 0.677249 -0.7008331 -0.9305732 0.3819182 0.47818345 3.8113558 -2.6327362 -6.313607 -0.8920544 -5.7636847 2.279425 2.6273792 -0.16416606 0.5753225 0.13756347 2.9424064 6.683907 2.314704 -2.2643085 -2.1586788 -1.2803621 -1.8200982 -0.16034746 -3.7236488 -4.784216 -0.99676186 -4.127541 -5.025218 0.15744567 -2.296857 -0.38331166 1.8420155 0.7565914 -5.9016466 0.6720349 2.5523305 3.6362753 3.4642534 1.5330535 -1.6720719 0.33782974 4.995514 -4.0339737 -0.14840108 -7.3124256 -2.4849749 -3.6383848 -5.4914165 2.2237566 -7.538873 0.6972869 1.7479922 0.1902366 3.4255643 2.5505981 -0.42795783 -3.3401651 1.5994548 9.243297 5.9305453 -1.1551502 0.76614034 4.044197 -0.37622017 -2.7805295 -11.908234 -0.45586568 -4.738352 4.7689924 2.3223486 -3.3112516 0.08223324 -1.4863151 6.1148868 3.4873245 3.3064954 0.13528796 5.684675 -1.6200039 0.7850568 -5.423445 2.145473 -1.3599072 1.894568 5.3045583	Cuevaene A is a monocarboxylic acid that is (2E,4Z,6E)-4-methoxy-6-methylhepta-2,4,6-trienoic acid substituted at position 7 by an 8-hydroxy-1,2,3,4-tetrahydrodibenzofuran-1-yl group. It has a role as a metabolite. It is an enol ether, a member of dibenzofurans, a member of phenols and an alpha,beta-unsaturated monocarboxylic acid.
9878	2.115148 6.260965 -3.021557 -1.2271373 -5.4581985 -7.6473656 -5.8645153 -1.9033388 3.7310424 10.293733 8.4394655 -6.6656394 -3.4656448 12.258784 4.4829006 0.64806736 12.610143 -3.4395416 -13.613115 5.980914 -5.7654176 -14.377212 -7.432713 2.7581134 -6.9247313 1.6859016 -0.52270496 11.32122 1.2375288 -8.36309 -0.47543222 -0.09474234 -0.5969213 7.3632407 8.304263 1.173019 -1.3299614 7.097383 -5.278132 -1.2906171 -5.0188613 5.309778 11.213052 -6.5018034 -1.5351839 -2.2713943 1.353797 -2.2844255 -3.179031 4.5949845 7.756804 -5.8807034 6.7591214 -0.36798027 2.7593741 9.360401 -1.6316354 4.913347 -3.4467638 -1.6573285 10.405277 -4.6206694 -3.7665799 9.846077 -5.0638676 -3.3906486 4.5323043 6.7629213 0.4958101 -2.6404257 -5.6989975 2.191814 -9.6559 1.0945938 4.9826207 -5.3600945 -1.053488 7.2069383 5.146913 4.8986235 -1.3368311 -2.869832 -1.6147425 7.8509865 2.7721043 -7.9808035 6.1363335 -3.7704077 10.506624 -3.069513 3.1620035 -1.6930882 -1.7977114 0.919904 -3.2189546 7.4321218 2.340978 2.234502 -6.0440598 -3.9845543 1.2740282 -9.056387 -7.836731 -0.28987297 7.2410526 4.7907686 -5.002871 -7.952534 -5.344628 9.451074 -10.998557 2.411739 4.618588 -1.6351 8.84508 -4.4345074 -0.27224836 -1.1369101 4.3702607 5.9603176 3.0618644 1.523956 -5.911268 -2.052576 8.677614 -10.731218 9.255542 5.530672 -4.5555267 9.654216 3.2501998 3.1207092 -11.177934 2.5601046 11.518459 5.14552 5.291868 2.0933628 8.709738 8.314551 -5.180949 0.24185282 -0.017851068 3.8903267 3.3617861 -6.8546433 -7.487493 2.7848635 -4.338674 -0.9747652 -2.2582147 -4.0615206 -8.810151 2.310566 2.5628183 -1.7037019 7.7673445 4.1287146 4.8652344 -3.8992858 -3.4021869 1.8133806 -6.3984013 -2.3165574 -8.39921 -1.8979385 11.332574 1.7520804 -11.631264 -4.083471 1.6672131 6.2321987 3.2436337 0.8726461 0.09500423 -5.4916005 3.7377512 7.7753396 -2.5441303 3.7805557 -3.0056262 5.4452295 -10.158206 -1.4003595 5.3074565 -0.28140715 -9.674528 5.276928 2.9775624 1.7566279 9.065263 5.295091 4.4289303 -6.30256 4.670831 0.18956965 10.570896 -0.09655358 0.5216885 3.7656024 2.0253453 -0.84112406 3.2016861 6.8177447 4.317529 5.4418464 4.644056 -1.7128454 4.4057245 6.62628 -0.2571081 3.3164957 -4.149813 -6.295671 5.314969 1.449762 -1.8351163 0.5707573 -1.8344052 1.1580478 3.9853208 -7.6648126 -3.5555599 -1.2079605 -0.8617878 -7.6223435 -0.6982838 1.8614137 3.1807442 3.5894864 2.011677 5.4512324 3.8524542 -4.7841043 0.55306727 4.35238 1.4530034 -0.68814117 -3.2310529 -11.516729 -4.4180512 1.4697375 -6.0918636 4.733108 -6.5607862 -5.2892942 0.90588075 5.158025 -3.9022267 -7.2809477 3.0166373 1.936205 -3.2948027 3.8409603 -0.3911535 6.3585243 4.3472447 -1.1511772 3.130498 1.2238188 -7.487223 0.0861471 -5.5324335 2.6022835 -5.115064 -5.2259 1.8733784 -2.7288008 2.7746773 -4.195213 1.8151509 -0.53742045 -4.911649 7.770178 9.683107 -2.2589672 -1.992337 2.7692628 -0.65687877 -5.4115167 -10.302418 -3.3233063 -0.6741866 4.4864693 1.314922 -6.036547 -10.339104 1.3484641 8.06163 4.4899516 2.4973433 -2.8005602 14.272618 1.8887385 -4.15025 -10.413037 4.4868226 -1.5969236 3.0991397 6.437843	Fluorometholone is a member of the class of glucocorticoids that is Delta(1)-progesterone substituted at positions 11beta and 17 by hydroxy groups, at position 6alpha by a methyl group and at position 9 by a fluoro group. Used for the treatment of corticosteroid-responsive inflammation of the palpebral and bulbar conjunctiva, cornea and anterior segment of the globe. It has a role as an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It derives from a Delta(1)-progesterone.
11408160	5.0920935 5.6027017 -0.63576907 -3.15874 -8.276028 -5.551422 -7.16148 -0.33524683 1.677697 7.251709 14.700508 -8.432801 0.7764927 12.643379 5.0219665 -3.6799622 13.935451 0.21952772 -16.263609 5.242847 -2.2814388 -12.677668 -7.468516 -0.6131638 -9.3674755 0.8168907 0.35947156 14.890755 -2.0334198 -8.845556 1.6451024 -1.3861929 0.22452739 7.195182 13.575461 1.9628143 0.9574619 4.4383984 0.0083556175 -3.0147977 -4.153671 3.0342689 8.789614 -6.8653536 0.1818833 -0.11225569 2.054838 -3.0513582 -1.9660915 2.3428726 8.023948 -4.685812 3.0320275 2.0851645 -0.14160392 10.184911 -7.7245917 5.953543 -0.53179085 -1.504612 6.8172994 -6.9404054 -5.38936 15.1103945 -2.6327944 -2.560798 5.8249907 6.0988264 2.6340108 -5.485127 -2.2569458 -2.5438335 -8.278568 -1.029277 3.8363981 -1.891046 -4.889405 16.698832 5.941156 9.0967045 -3.220969 -2.0602417 1.654917 10.696181 1.3052437 -6.3996735 -0.19035563 -5.9750648 14.981468 -6.0982547 4.8163576 -2.5170572 -2.6536405 -0.7650397 -3.243952 4.7504315 0.4406419 3.4379594 -6.566917 -1.7222193 3.9446933 -11.493465 -8.163067 0.52466094 7.46667 7.286945 -2.0650241 -7.5398297 -1.4678211 6.3737726 -6.694797 4.7226806 0.055557862 -4.912115 10.51041 -3.8850749 -4.4313974 -1.5890203 6.67615 11.478328 4.2176948 2.2368553 -2.2574205 -1.6494642 10.2268915 -15.7190275 10.602787 5.7338142 -5.0525346 8.664723 -0.16773863 0.54555416 -11.86157 3.8963563 14.709742 4.5299554 3.7045944 0.36695215 11.1012125 10.349263 -2.2263198 -0.35493875 1.076877 4.5110717 5.16573 -10.881054 -9.257824 6.389546 -4.7114487 -5.7021327 -3.1571023 -1.8517554 -11.211239 4.7307296 2.733152 -0.19185366 2.9235601 5.0908875 6.811998 -6.6879735 -5.303225 4.3396134 -2.785112 -3.7140586 -1.4181721 0.14708365 15.957756 8.223578 -8.20056 -4.312216 1.4179931 10.815415 1.5175633 0.09339686 -5.294294 0.63487875 3.741545 4.3537836 -1.7561556 4.7720056 -5.4104047 0.8808466 -14.608411 -2.612784 3.6508305 0.95988584 -9.149565 3.8892643 1.3849547 0.18565086 7.2943907 5.848273 2.9717517 -4.6575084 6.8688755 2.083408 11.42984 -3.780699 3.4959753 3.583515 3.7015057 2.2518759 1.8420883 8.366917 2.894678 1.4604487 6.3328233 -5.347204 5.1455507 2.4908345 0.89379036 0.87702644 -1.5204856 -8.945145 5.1373057 -0.23869073 2.9191484 -0.59495944 0.70022494 4.3744717 4.6832957 -6.1617017 -5.60321 -1.179994 -2.9559972 -5.933791 -0.94484365 -1.6023433 4.3550353 4.246297 3.1072104 5.436028 7.28209 -1.8815103 -0.18604058 -0.457467 -0.5925847 -0.5972122 -6.503424 -12.825429 -4.380381 -4.5807405 -9.897167 1.4585403 -4.2425513 -1.4008007 -1.2492862 4.0079265 -6.9919214 -3.7746162 3.8739588 4.203282 1.3865149 3.1191788 -0.953766 4.4018197 5.568555 -3.5336497 0.57277346 -4.1802135 -5.847362 -2.0207338 -6.6631746 2.073104 -6.1367936 -3.665484 4.9519267 -0.84895706 6.2318134 -0.18222119 2.640406 -5.176038 -3.173059 11.916877 7.421242 1.2425842 1.1674281 8.561423 -2.2817736 -4.884429 -15.167609 -2.277574 -5.4032426 7.711433 3.233373 -3.965733 -9.991188 1.1129472 11.864137 8.657189 5.220105 -2.4515362 13.137135 2.370148 -2.1411035 -9.899903 1.8832614 -2.2449908 4.3787913 6.5115204	Hesseltin A is an organic heteropentacyclic compound with a mixed polyketide-terpenoid origin isolated from Penicillium hesseltinei. It has been shown to exhibit antiviral activity. It has a role as an antiviral agent and a Penicillium metabolite. It is an organic heteropentacyclic compound, a cyclic ether, a bridged compound, a tertiary alcohol, a secondary alcohol, a cyclic ketone and a ketene acetal.
9943752	-2.062898 5.487107 1.9645822 -1.5471463 1.3875682 -10.921406 -2.3630388 0.6165995 3.7248464 2.7351422 1.1065753 -3.825597 -3.3094292 6.3336864 4.2963395 -1.4298489 3.7240567 -2.7641032 -14.15452 6.362843 -3.629109 -7.2293663 -4.208179 -5.2643976 -3.8942695 0.47853264 0.5046453 5.243439 -0.18669023 -3.3303924 0.07901825 -1.058479 2.90421 4.2610083 7.3854456 1.79271 -0.49619722 4.802785 0.42781782 -0.31697708 -6.4095383 1.8996053 1.0487416 -0.9122786 -2.6478887 -1.3263519 3.0097415 1.6404655 -0.60023344 10.86116 5.5245895 -0.8391198 5.314676 0.4402132 4.707878 0.10614507 -3.1929522 1.3530831 -3.1493833 -1.0488234 0.054445103 -3.83937 0.21041867 2.861235 -2.281681 0.36832142 0.36148983 1.633889 -1.6685159 -1.7262802 0.4693996 3.5839777 -3.8463857 2.5059423 -0.38016886 -3.4822013 -7.979596 8.019923 0.8421297 3.2375498 -2.2931447 -4.250491 -1.0773426 -0.11165636 0.97741234 -1.0742766 5.1778755 0.07111701 6.6882453 -2.545232 -0.5618018 -3.13611 0.46510294 1.1653571 0.42298985 -1.7809343 3.1699066 2.0438342 -3.182025 -1.4568499 3.2792606 -1.5917733 -7.9784217 -1.5189257 5.759629 2.6193986 0.46807832 -0.59241086 2.014188 1.0598354 -3.623741 0.40216035 0.37169334 -2.5335894 8.868247 -5.987772 -0.32622218 1.9204638 4.3636494 5.4014006 4.864864 1.3971565 -7.77851 -1.9449139 5.09347 -10.98926 7.086992 5.1282253 -5.2222204 4.231429 2.1570432 2.014378 -7.1988025 6.410575 11.87455 4.261544 1.352588 -3.145299 7.129836 7.3833575 -4.9416804 0.9536488 1.5045612 3.0632908 13.681476 -6.5798273 -4.0363617 7.027535 -8.699254 2.407314 8.726824 -1.0329347 -9.00984 2.5845802 -1.8431466 4.122308 9.368132 4.6455007 8.490837 -5.398224 -8.42103 0.36117733 -4.223012 -2.3788004 4.837542 -1.6489924 17.076572 4.2779994 -4.3453984 -0.94924766 3.1439867 4.372098 6.2905607 -1.9690111 0.23007976 -1.2137821 7.178779 4.6102953 -4.0349145 -0.5670064 -1.27238 0.14362851 -7.160822 -1.0265163 2.710399 -1.7846498 -0.48463327 -2.6308193 0.011615753 -0.2325656 5.731655 2.0019522 0.6644724 1.7190038 -2.451267 2.983917 1.83234 0.18858737 0.3455913 0.24199972 0.57286376 -4.832069 3.4937932 6.9492283 2.1862624 -1.1530044 -1.4083886 -0.7518639 2.6822472 4.665902 0.5168557 2.0883558 -2.9129322 -2.0513892 -1.1722665 3.6061702 -2.9090767 2.1300228 2.856841 -5.16224 0.17347679 -3.9011896 -2.2443898 3.691515 -4.9897885 -4.0488653 -1.507736 0.2687572 2.564809 -0.29173347 1.6661607 4.2416925 2.21118 0.3450299 -2.9749837 0.058695108 4.2372 0.15741706 -5.5163383 -2.9519196 -1.7342201 -3.428864 -2.051911 -0.91637707 4.6391883 0.13358334 1.3674104 -3.3955672 -1.703102 0.89459836 1.547945 3.9835262 -1.6623801 1.7602484 2.0430539 3.3329082 1.3509632 -9.21427 -3.387927 -0.79080987 -4.000952 -4.0721135 -1.2546655 1.0112001 -1.3149458 -3.2826705 2.6049638 2.4042163 3.4288597 1.3488252 1.0022085 0.40090847 0.5688782 3.877482 10.343036 5.6789107 1.1367437 -1.1390007 3.4494834 2.4425354 -2.163174 -4.5517125 -1.839551 1.8319817 6.0729566 -4.9520617 -0.21416673 -2.3036861 7.406552 2.114002 2.0365672 -0.89283407 9.836987 -0.9345456 3.552419 -6.712504 0.61172575 -1.7491014 3.906074 3.6117625	Beta-isosalicin is a beta-D-glucoside that is beta-D-glucopyranose in which the hydroxy group at position 1R is substituted by a (2-hydroxybenzyl)oxy group. It is isolated from the flowers of Filipendula ulmaria. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative and a member of phenols.
70697870	8.191983 8.425026 -1.3352547 -6.7125945 -6.941347 -10.023299 -6.6087184 -0.2687153 1.1772957 13.252618 15.210071 -11.776562 -0.28539306 16.307749 5.9329305 -0.26680303 19.980257 -4.6801276 -16.59731 9.563303 -6.1602526 -18.455803 -11.548791 -4.488205 -12.228792 1.8701363 2.817402 23.84961 -0.98976505 -10.183199 2.4789212 1.8793015 -1.8585259 8.361209 16.414476 -0.3623377 0.23587558 9.29594 -4.6043873 0.6381818 -9.958101 8.635794 19.00366 -6.082848 -2.8111298 -3.1800501 3.483684 -2.5644965 -4.8215537 7.575497 12.4172535 -7.806711 4.9374228 1.2219728 3.9778585 12.153729 -4.7101326 11.56159 -2.2686243 -0.2945997 8.809216 -8.238271 -4.364829 19.50426 -7.5221844 -0.8774762 4.2026253 3.0684657 5.9360924 -6.510765 -5.97056 3.2278204 -13.25853 -0.7133419 4.259349 -8.005824 -7.9710727 17.123652 8.3480015 10.194161 -6.332493 -5.203471 -1.8723831 9.965757 3.6473327 -9.552563 2.6037557 -7.144767 16.99402 -4.406029 5.719573 -4.558894 -4.60743 6.182571 -2.3488898 4.9999933 2.0261245 1.665147 -11.9214735 -5.492777 5.192538 -15.219257 -12.937628 0.45980856 8.180439 9.626796 -10.632306 -16.010254 -4.078682 13.153991 -11.212747 4.893185 2.1071184 -2.2082524 13.784241 -10.569048 1.5519007 0.823507 9.005086 14.129737 4.2864256 4.5862727 -6.1013393 -6.1764364 15.659466 -20.319227 14.686224 8.430848 -6.7078724 11.190477 2.8287032 1.8386638 -20.193565 5.883041 16.302944 7.9427767 3.8169112 -0.06605374 17.706179 12.432099 -8.853265 1.1476133 1.9732666 8.221961 8.745029 -16.79951 -9.967649 8.698512 -8.911147 0.62196684 -4.716079 -2.502811 -14.102258 5.838085 9.106691 -0.47181395 8.318892 8.399966 13.452237 -9.535404 -10.468044 3.2767365 -6.9612975 -6.3268557 -13.6476965 -1.1019101 19.613663 7.730257 -11.885537 -6.4162602 1.8177215 10.051277 4.190738 2.784286 -3.5727177 -5.693974 4.0833883 10.581107 -6.2438693 3.002035 -1.4241784 4.1575212 -15.341958 -1.1587095 9.27187 -0.49569976 -12.440805 0.46081722 2.5404046 1.8430448 15.319297 7.327671 7.9041166 -8.7091255 4.937992 2.5935183 15.581464 -2.0517542 4.2331724 5.0131855 3.2212186 0.22061178 8.161252 13.122688 5.2026076 3.5137029 9.24774 -2.1006618 8.097059 9.517426 0.29334626 1.33873 -7.6235776 -11.07923 6.9594135 3.452429 -0.9843593 -5.8237453 3.8812442 2.6579072 7.772242 -5.58604 -12.548149 1.228698 -4.7877736 -9.085533 -4.1021967 5.694912 1.508463 9.91387 1.2297437 6.4249487 5.69514 -6.74264 0.16848285 4.6394563 3.4913976 -0.6634856 -7.238111 -15.230541 -5.541011 0.39057636 -6.771964 2.310183 -7.4955053 -4.2604876 -3.004962 7.386659 -7.3591 -5.1790767 3.6600592 5.5835752 -4.385484 2.907184 -0.48519713 11.620537 8.31155 -8.576369 2.6096778 -1.6008879 -11.212507 -1.3106709 -9.979037 -1.7657973 -9.851559 -5.452914 3.9549162 -0.4320449 8.07308 -3.9425588 -1.4016777 -2.8552608 -3.9659004 16.073103 11.795909 -3.0579884 -3.5302186 4.671676 -2.4182363 -7.424807 -18.872526 -6.6435137 -2.4156227 3.8091211 -1.1959902 -10.105046 -11.767781 -2.396332 14.136592 6.371278 7.4677896 -4.2484503 20.48502 4.812881 -5.7982664 -19.548908 3.175932 -5.133266 5.7164507 10.434824	2-O-E-p-coumaroyl alphitolic acid is a pentacyclic triterpenoid that is lup-20(29)-en-28-oic acid substituted by a hydroxy group at position 3 and a [(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy group at position 2 (the 2alpha,3beta-stereoisomer ). It has been isolated from the root bark of Zizyphus jujuba and Ziziphus cambodianus. It has a role as an antiplasmodial drug and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cinnamate ester. It derives from a hydride of a lupane.
9552914	-2.6259964 7.2962437 -3.3302102 -4.219336 3.588944 -8.294992 -9.76398 4.4172635 -6.6693506 4.509892 8.17619 -9.558628 3.306609 6.8950014 5.1153626 -2.3725314 1.5328538 2.14322 -13.063623 7.1388755 -7.5764675 -1.731999 -1.0987393 -7.623332 -2.0412312 -0.84022284 -0.9165722 7.1144195 -4.7320256 -6.767079 -1.3028967 -0.9903981 4.602682 2.864763 1.3506409 4.5634427 3.1557684 4.4293227 1.7222775 2.4787016 -2.0047917 2.7341616 -0.6438003 -2.1687288 -4.1357017 -3.572429 8.575515 -3.6966984 -2.2503476 3.327445 7.37983 0.6937681 3.5593214 3.9958048 -0.9336642 -3.4634106 -3.3732712 -5.0012417 -5.804385 -1.7571468 -2.7486172 -0.63316333 2.0890832 2.3116732 -3.9210584 3.3714788 -2.255025 0.7859602 -1.7857299 2.859242 -0.0014778376 4.3900275 -4.290152 -0.57044744 -3.9420109 1.4573989 -6.929301 5.321684 6.6367464 11.158496 1.5563619 -3.2008505 2.3082187 3.048034 -3.278285 -0.10434256 2.9254801 -2.1633408 7.40378 -2.8479097 -3.6213403 -5.862473 -1.7056439 1.4147118 0.20352705 0.71930176 -0.6123739 -1.21909 -8.929932 0.092940256 -3.0032263 -2.2645006 -6.1116424 -4.6212983 5.8693614 -1.3595845 3.4752285 -6.1641326 0.7074046 3.5777297 -2.795229 -6.025126 -7.683001 -3.0660746 8.42351 -5.5198236 6.486635 3.8222241 3.5588143 7.8370657 3.3202484 -3.855718 -8.637399 -0.85774016 11.523788 -7.3398204 8.976759 7.773599 2.047445 2.6999316 9.002701 -0.2502126 -9.240217 3.560736 9.079586 1.9480234 -3.6167789 -10.095971 3.9478893 7.817597 -2.3013504 -0.22797725 1.616393 6.9701223 12.60134 -9.071473 -1.864618 2.9679914 -11.253672 2.5578086 10.831318 -3.421903 -14.766419 1.4362941 -1.6627282 -1.4642931 4.6409445 1.3187177 3.698336 -10.345841 -1.2865254 0.24220717 -5.2664046 -5.1135316 8.252482 -7.3072443 11.68154 3.9113836 -0.95320475 -3.7465587 -3.9796128 -2.1986058 8.379153 -2.5957294 4.559397 -4.6164966 5.490597 -1.3352126 -5.746136 -3.7272716 10.674138 -1.9130101 -4.0955915 -3.4651425 9.005621 0.026635744 -9.005661 2.963758 -2.3524787 -0.4704113 14.952035 -1.2125995 -0.72093487 -4.2281256 -7.406852 -0.2739849 3.1822019 -1.5731792 -0.72446704 -4.3212514 2.2316747 -12.723487 3.2030306 2.2232678 0.044623896 2.733804 1.8801388 -2.30686 11.22485 5.043834 -1.5045202 11.453011 5.3857045 3.9898264 7.1786494 4.626493 -3.5819323 4.717214 -2.209147 -3.928295 2.3459122 -11.034564 -7.7048507 -4.254685 -11.2213335 2.9173694 6.8755217 -6.285676 1.3260705 -3.4325047 -0.9169599 10.931422 1.7821318 -4.698047 -2.0524683 2.0268242 -1.6304953 -0.39671746 2.7003846 -0.68067837 3.6518617 -8.732514 -4.1126256 -1.2884321 0.48867232 -3.425349 3.9799452 0.40714133 -4.889603 4.931645 3.6323981 6.961458 5.0252295 -0.82133484 -7.652191 1.9717114 6.518246 -9.195991 0.8109646 -7.396014 -1.2487491 -5.1901684 -8.1592045 4.388168 -7.738565 0.16362983 -1.6435292 3.1747956 2.1140852 4.094218 0.4189979 -1.1269761 3.1159344 10.893761 13.816956 -7.218787 6.21019 6.286178 -0.84741163 -1.9176306 -7.3933706 -9.348236 -6.099901 8.363016 5.682619 -5.444739 6.242796 -0.55983716 4.3533454 -3.555141 4.80009 2.51368 6.3273606 -4.273634 2.789035 -3.3832958 1.3927308 3.636868 1.576977 4.004522	Rhosin is a D-tryptophan derivative obtained by formal condensation of the carboxy group of D-tryptophan with the amino group of (quinoxalin-6-yl)methylidenehydrazide. It directly targets the Rho GEF binding domain, thereby preventing Rho from interacting with its GEFs It has a role as a RhoA inhibitor, a RhoC inhibitor and an antineoplastic agent. It is a D-tryptophan derivative, a quinoxaline derivative and a hydrazone.
70679112	6.0923057 10.68317 3.4208925 -15.783256 6.771464 -14.054497 -4.3738484 12.011341 -11.11549 7.2618656 14.962035 -19.478088 2.1752985 -0.3314477 -1.9956493 -9.463522 -5.842954 8.988338 -24.6315 1.3678899 -14.601546 -12.294494 -3.2367263 -25.407463 -11.029258 17.075188 2.0811982 20.8543 -12.8274355 -13.362758 2.5802562 -11.222599 -4.0338674 12.722827 17.848816 14.968396 -9.680213 29.633974 -7.272056 14.757519 -5.361203 -18.458677 -4.4019785 -5.4549108 -23.899694 0.88407576 -1.0783923 4.591913 -1.2028416 11.302027 17.85959 5.8678327 14.176343 9.107559 13.834161 -16.24654 4.4355736 -0.96582395 -1.1063023 -10.431025 -3.1476865 -24.316278 7.5848856 25.970055 10.280782 3.2605708 2.1238189 -3.19524 6.425754 -7.4736123 -0.68016756 0.16992715 -12.668298 12.318719 -4.1114554 4.0634747 -8.36917 11.34216 4.0145617 7.559782 -15.278856 -2.4388406 0.58176994 14.252853 3.7465317 -3.625969 10.360443 7.556923 28.167494 -10.08972 1.4095753 10.749513 12.603326 -4.8030386 -1.60492 2.3878987 4.705548 0.8507044 9.315517 17.702156 13.213035 11.06811 -9.291942 -2.6504686 -18.278597 7.7439146 0.3471037 2.2465029 9.491727 22.03112 -15.024498 6.256828 -20.590273 -3.1017666 7.4113817 1.7915878 -5.087967 9.031868 12.959748 20.98959 26.633173 8.034313 -17.40063 2.068071 9.028856 -37.737164 20.58401 28.230722 0.57700074 14.727912 26.021273 -14.481748 -11.077855 9.149247 15.065165 -5.2944593 9.889984 4.584914 31.081024 -1.7197145 -14.206559 2.4523394 2.349441 11.921591 26.324022 -33.310192 -7.632729 24.744713 -19.545193 0.9708388 7.778609 -1.4782736 -19.696182 7.3323894 -10.665231 7.934213 9.966062 23.763239 31.30068 -2.0545914 -18.4837 8.76793 -13.558395 -17.465778 18.03699 1.0963538 13.145058 19.528397 -9.620027 14.669708 9.264098 24.943106 -1.8560414 1.653733 -6.0998354 -3.8827093 34.455643 13.518312 -25.880556 -31.230135 3.2019248 4.564805 -11.935941 -1.3255107 16.423178 10.2464695 -6.654384 2.3204572 11.373215 20.063963 9.7790785 29.572594 -5.8772907 -5.5444717 -0.36622927 2.6747763 1.8305134 14.056554 9.28098 2.850062 -14.046936 -2.6229627 7.482464 6.771645 7.6171427 -13.112147 1.9384835 -0.70269525 5.0059767 2.5166855 -6.816515 -3.8680294 7.224845 -17.287622 -3.7441196 1.2849162 -12.813353 0.9221916 20.30319 -7.7609034 -7.5338387 11.56143 -9.864464 7.2672315 -36.789326 0.7772912 -12.8245 0.26901484 -12.047065 17.723455 2.5121918 7.2186065 -11.95491 -10.389462 6.0559125 -2.0654368 22.544624 -0.7465974 -11.207673 0.36047274 -2.5168746 -4.361346 8.818924 -8.495695 11.440473 8.269777 1.5408933 -5.2860017 -7.789876 15.455635 10.974682 2.6371093 0.97082514 7.174243 1.5637894 -6.014578 12.072431 -14.74308 -13.482825 -7.600391 6.427815 -11.394045 -2.6546047 -10.433103 15.811742 1.0375981 4.7288046 -11.7444935 16.74716 -8.187244 -10.250611 -7.502823 2.8593662 3.1423757 7.565659 23.324297 -6.1966634 -8.947849 14.225099 -9.332231 -8.830732 -2.9189909 -9.244954 -0.7866107 20.517824 7.495385 3.0924397 -1.0135255 13.122775 10.27338 19.085434 7.129559 13.584018 -6.2846904 7.72536 -16.843195 4.265622 4.148974 9.670452 10.904916	N-(2-hydroxypentacosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
6603906	-0.13236065 5.2768044 -0.2846098 -5.242843 1.3696243 -6.4422455 -3.7325172 4.570524 -8.175625 4.2996287 5.2618995 -6.3079906 1.6212959 -1.1508732 0.8600369 -4.9666386 2.3575082 -0.0008425303 -7.3715086 3.3421752 -5.8784647 -3.3603601 -0.65339994 -9.064557 -0.5937216 2.4324334 1.3813509 5.5016623 -2.632463 -8.695636 -1.3859601 -3.6066456 -0.7162931 6.956341 1.8973577 5.2839947 0.2909476 7.076651 0.7759047 5.7931514 -3.4562073 -1.262756 0.0611735 -2.987159 -7.202644 0.22688106 2.5984607 -0.75644463 -1.8073012 4.9375973 6.502403 1.174988 3.153863 5.873399 1.9862185 -2.6985881 2.0800033 -3.8336942 -2.959836 -1.2229015 -0.94779736 -3.7974772 4.3702865 6.6411366 -1.4282662 4.323084 0.8194951 -1.7516743 0.6722727 1.4855968 -0.12000349 2.2922053 -6.707589 2.5324204 -3.4050963 -0.82326937 -2.2557666 2.0817554 3.9190857 4.3619213 -2.7836392 -3.017631 -0.8467869 4.5158353 1.1338223 -2.6146228 2.2760203 1.8640105 6.9426346 -0.038985908 0.67183745 1.3411602 -0.6755927 2.871272 -0.37886888 1.4515374 0.6137186 -1.752411 -1.0105617 1.1351657 -0.45608136 0.11665854 -4.562167 -2.9395127 -2.021641 1.5819081 -0.35603964 -2.0833623 -0.62746 6.0080037 -4.6066303 -3.0911899 -8.222816 -2.3112428 1.2687416 -2.2398348 2.5509384 6.465954 0.6388724 6.6990848 4.1156096 -0.06529391 -3.572824 -1.774215 6.0447025 -8.344261 7.8370814 8.019111 1.3132735 3.793038 10.721023 -1.1907548 -8.783389 6.6630707 5.531833 1.0877213 -1.7931628 -2.9789104 8.366033 1.638818 -4.0943522 -0.4689141 -0.051622286 4.2599545 8.028592 -9.468871 -1.2556578 3.5580215 -5.9403253 2.9254408 4.747474 -4.093863 -9.0070915 3.325124 -1.7014366 -2.3726847 5.253173 1.5806401 7.333046 -5.327786 -8.167794 0.069319025 -5.058593 -4.9532986 4.2426004 -3.5479648 10.381183 6.2437587 -6.2553644 1.1349492 1.1815219 3.1902092 3.5077612 3.1656353 1.0672219 -3.9130037 9.888148 6.168753 -11.131572 -8.217613 7.3609977 -0.21940105 -6.51669 3.5827298 5.7703743 2.817719 -6.1863565 4.0172634 0.16936567 4.03504 6.713278 4.247571 -0.686925 -1.9317868 -2.914423 -1.5784992 4.8951077 3.6889377 1.1240418 0.09603321 -2.8799736 -7.0211997 1.1083626 4.87363 -0.6023294 -2.1094384 4.0371184 2.0922372 3.3368547 4.6743484 -1.8752036 4.795757 4.798747 -3.40676 6.138363 1.2642617 -7.216779 -0.711953 3.4621403 -1.5981007 -0.46324354 0.1232958 -6.758884 2.518553 -10.833725 1.4529716 1.4937233 1.5013832 -3.0530906 0.42402217 1.985075 3.9156709 -4.1168995 -3.3716931 1.3651235 3.870944 1.8641598 -0.9339843 -1.3902925 0.85337806 1.0858701 0.13001269 -0.8252041 -0.2173517 -0.21486594 -4.1293283 3.586681 -0.25565624 -6.687861 3.6095505 6.4977174 3.111487 1.6010112 1.7364063 -2.991551 -1.8118167 6.880223 -2.9848387 -0.21976301 -5.1566963 2.8241556 -3.7366285 -3.4748178 -0.9048753 0.3813964 1.8935504 1.0594151 -0.23711297 5.478948 0.6968894 -0.7705996 -2.1717236 5.3615556 5.993789 7.7378507 -1.7664192 -2.1385899 2.2731783 0.856469 -1.6834841 -7.8146057 -2.7969344 -1.6446958 3.1760638 5.3028584 1.1422687 5.218914 -2.3415265 3.7582395 -0.14556974 7.44294 1.3610873 6.2558527 -3.524078 1.4391401 -8.083657 3.3976135 1.4477271 4.3612204 4.6505737	(R)-proglumide is the (R)-enantiomer of the racemic drug proglumide. It is a N(2)-benzoyl-N,N-dipropyl-alpha-glutamine and a D-glutamic acid derivative. It is an enantiomer of a (S)-proglumide.
5461017	2.9566703 2.5172913 1.81952 -6.852155 1.6862425 -3.9860516 -2.1417844 5.943014 -5.441733 3.1488192 4.761695 -7.8060126 0.9813867 -3.989604 -2.7221944 -4.8284063 -2.314631 4.987749 -7.071379 -1.4315501 -5.7659717 -3.5779164 -0.08979167 -12.753741 -1.5026202 8.085621 0.72731 7.171182 -5.272909 -5.0940514 0.049548894 -5.6448817 -0.17966406 5.5948725 5.393172 4.9960723 -5.065779 13.764091 -2.1294098 8.418892 -2.881892 -9.245063 0.2101898 -1.4693185 -9.208511 0.053796187 -2.8453474 2.5832484 -0.78632694 5.4096293 6.8185945 3.3899565 5.677819 6.20785 4.330588 -6.7407966 2.2899137 -2.5156822 0.6906446 -2.2646916 -1.6302738 -9.931142 0.3216623 11.097735 6.4712024 0.32264343 -1.192048 -1.5913607 3.181238 -2.420199 -0.10419226 -2.2640755 -4.158914 4.9299984 -2.6045802 -0.13193253 -0.043908358 4.3371043 0.49730316 0.6543827 -6.1166925 -2.9339087 0.15638447 6.0708356 2.0243309 -0.09621247 2.6081574 3.5454416 9.5196905 -4.9655995 2.2505662 7.6145554 4.7715287 -1.159191 0.3972802 -1.02973 1.4719673 -0.35560134 5.057048 7.310264 5.0990973 4.186792 -4.503232 -0.5720955 -9.272702 5.4925113 2.1947906 1.0275905 3.768751 8.383884 -4.1481757 6.394331 -7.33766 -1.3249316 1.4151542 -0.93621755 0.13918293 2.7420175 5.6796412 8.716731 11.387295 3.1556888 -6.979163 -1.0707842 2.6678185 -12.750706 5.593335 9.13219 2.2600873 4.929517 10.859769 -7.5476475 -3.4404545 3.3871117 5.5496655 -1.9048239 5.350633 2.5665588 12.663552 -1.3437095 -6.406678 1.5160172 0.2734587 5.114794 10.121694 -13.575778 -4.8539987 10.032564 -6.6317563 1.7158823 2.937331 0.013745617 -6.15077 2.0257347 -5.41205 3.3957887 5.8878527 9.293441 12.978337 0.14433333 -9.547624 2.4152133 -5.4124966 -7.343894 7.1804843 0.31119448 4.5985293 9.046781 -4.3567476 7.246573 3.7098973 7.7109466 -1.553667 1.1466476 -2.037981 -0.93818474 11.981575 4.4755006 -11.0557785 -12.766563 2.2388215 1.5405304 -4.118877 1.611274 6.777651 3.9267678 -2.6061463 1.0899324 4.8739862 9.285514 2.7701616 12.107688 -3.5490897 -0.09366986 -2.2412806 1.4335235 0.49693537 7.058421 5.0505137 0.9306893 -7.63704 -1.1701881 3.3342683 4.1195116 0.9169381 -8.108825 1.2565008 0.8521437 0.03959748 0.9571912 -4.711679 -1.1047511 5.1693606 -8.939796 1.2926177 -2.076763 -7.9465275 -2.4957967 7.5918527 -3.033 -3.134651 5.160605 -5.3617353 4.5612783 -17.215343 1.7617261 -3.6863475 -0.11887261 -7.026085 6.726879 -0.8761626 1.6081364 -6.0218296 -4.2029114 0.8371187 0.7981741 10.952225 0.17576005 -3.0705419 2.2061357 -0.25668216 -3.3794694 2.8197348 -2.3010137 3.2436018 2.8329701 3.329237 -1.6712773 -4.0142126 6.4657407 6.0055428 -1.2989839 -1.8673978 2.198333 1.0023766 -2.457603 5.77978 -7.091415 -6.651001 -5.1597924 1.8728299 -5.57307 -0.15738174 -4.216473 4.858042 0.23967928 -0.0530293 -7.3061213 7.44868 -2.8173294 -5.721301 -3.502707 3.131233 3.619163 -0.22791854 9.476161 -3.2119193 -3.984123 5.813533 -4.6222334 -5.43452 -1.6063102 -3.2151937 -3.6512356 8.043026 3.7075715 2.0542846 -0.59824705 5.6620955 5.016314 9.330742 3.0431733 5.195649 0.22732705 2.9872363 -7.1346397 5.561933 -0.5355879 5.007571 5.232946	Icosanoate is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of icosanoic acid (arachidic acid). It has a role as a human metabolite. It is a long-chain fatty acid anion, a fatty acid anion 20:0 and a 2-saturated fatty acid anion. It is a conjugate base of an icosanoic acid.
27400	4.441668 8.22112 -5.3954954 -2.6683426 -0.8321816 -3.8562493 -8.166202 1.4103918 -4.493501 2.2853153 3.4333594 -4.3440614 0.5085188 11.604502 2.1448238 -0.96566516 6.027061 3.129468 -2.2373292 5.4375815 -4.799876 1.4399664 -4.3849688 -4.7752314 -0.48537567 -0.48108622 -2.4350696 9.556994 -1.5848656 -2.377513 -0.056310758 1.0216992 2.400154 2.9991598 2.4593751 1.3808954 2.8237658 0.28272516 -2.2190874 -1.5548497 -3.860893 0.5166425 5.8059454 -2.6982777 -0.11943549 -2.8194845 8.218072 -7.260123 -0.9835262 -1.5056238 3.6745594 -1.1549529 2.1189945 0.9366263 -4.6654873 2.0451593 -2.5356898 -3.0019457 -4.5000124 -0.643922 -0.038072653 -1.3468163 -3.2528126 2.5958045 -0.84278864 2.4667714 -2.4433656 1.6024635 -2.9033432 2.7951205 -0.09762724 3.559756 -0.22083393 -3.8714213 1.8706506 -3.6196442 -3.410949 9.2511015 9.707426 7.5519924 0.7634805 -3.6591318 -0.08389286 4.3944535 0.5634569 -3.264255 2.3210993 -4.4418583 13.468714 -5.984004 -1.1569381 -6.778716 -4.423404 0.17049187 -2.6565156 5.066097 -3.735959 -0.5009916 -5.2902064 1.0746427 -0.8704416 -10.47067 -6.247632 -2.2483506 4.9639378 1.3465645 -2.351372 -5.29477 -1.9732858 3.3887382 -1.6109092 -2.9626577 -2.1670399 -2.0802195 7.675229 -4.3121214 1.3593204 0.21854147 2.3520665 6.5974503 1.1861951 -1.2067399 -3.130266 2.0935187 9.316525 -7.5594625 7.026017 5.219761 0.9050224 4.9364595 4.5387793 0.718046 -10.863622 2.188126 8.281847 3.5003612 0.26842096 -1.6954535 0.19265929 5.8960342 -4.742819 1.0089213 0.74368477 4.4367704 3.1152024 -2.6723943 -4.5399976 3.1452851 -4.9826016 2.400477 4.9916472 -6.7095523 -8.734588 1.6899292 -2.306004 -3.8396184 2.4758172 0.9697061 0.19567646 -6.8243237 -0.2595116 -0.37728295 -9.508504 -2.6486626 -1.6418507 -4.682525 7.424014 2.4303455 0.2785238 -3.5294921 -3.3961966 -2.0410085 5.533523 0.2691375 1.060774 -3.053227 -1.2794768 2.0005271 -4.7095366 3.610702 7.617441 1.0691564 -4.5126495 -3.4311247 4.8776517 -1.5196646 -5.0478425 5.1518145 -4.2225676 1.274197 8.561895 -1.7701722 3.7057202 -3.1779578 -6.0245852 -3.2448094 3.7546406 -1.6697687 -1.0669829 1.4758022 7.2213283 -8.254528 3.4840455 1.295963 3.928452 5.139252 1.8807118 -3.689017 3.1416492 3.2986312 0.7727697 5.4342413 1.6003855 3.2230906 5.8438168 1.6562934 1.1182448 -1.4303075 -3.771106 -0.5042628 6.643654 -9.040016 -4.022781 -5.3997717 -4.7351947 -1.8171408 5.5632763 -4.4198184 1.2369441 -3.7901638 2.5870068 2.8789372 5.957755 -2.430852 0.964425 1.5797558 -3.0860734 1.3918165 2.5810406 -2.0090117 -2.444926 -10.125313 -7.346484 1.805491 -4.625159 -2.5578992 4.9034343 2.6491714 -3.2187505 0.53253126 2.6163087 7.1995215 6.1380067 -2.44056 -4.1841807 1.0352076 5.399728 -2.4443793 2.5145056 -7.5606256 -3.871619 -1.2044884 -6.748204 3.1304173 -8.668304 -4.1496553 -2.5360324 1.2287642 2.1268058 5.9303975 0.8011071 -0.6322297 0.19780865 10.664432 8.467132 -7.0237036 1.2834299 2.4487393 -6.36938 -4.608802 -10.5201645 -5.5345716 -5.4013286 6.2398376 1.4713466 -5.885876 0.8137524 -0.6556301 3.7588062 -0.047394037 -0.19642378 -0.25113958 6.996614 -1.6183597 0.84644353 -7.524412 1.8465048 0.66111 -1.3929741 4.2364354	Pizotifen is a benzocycloheptathiophene that is 9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophene 4-ylidene)-1-methylpiperidine which is joined from the 4 position to the 4 position of an N-methylpiperidine moiety by a double bond. It is a sedating antihistamine, with strong serotonin antagonist and weak antimuscarinic activity. It is generally used as the malate salt for the treatment of migraine and the prevention of headache attacks during cluster periods. It has a role as a serotonergic antagonist, a muscarinic antagonist and a histamine antagonist. It derives from a piperidine. It is a conjugate base of a pizotifen(1+).
72715763	-2.201824 4.9811554 -0.499546 -9.966578 -2.321299 -11.59676 1.7714233 5.1060424 -3.1913815 1.1108023 2.6196306 -8.200367 -0.14691691 -4.425284 -1.8179649 -6.0899215 1.3826377 -1.8356427 -8.564975 5.6154513 -7.0113087 -8.4719095 -3.3079493 -9.127318 -3.5139148 1.7432072 6.87565 4.8100286 -5.0416846 -10.112986 -1.6142592 -4.813071 2.276907 9.662258 2.874658 7.859604 -1.0240054 7.521399 1.843893 12.595983 -3.9628406 2.4589992 -1.2768009 -1.0509 -12.813273 0.7492295 -0.45406306 4.509869 -3.7679913 8.689438 6.898603 3.5330188 1.9562302 8.045281 7.842018 -0.17429937 4.1410475 2.5257359 0.8767306 -2.8076274 1.6739416 -6.121299 8.27428 5.7868686 -9.024505 5.7639236 7.0169234 2.6642506 2.7814488 0.88056403 3.6277266 7.1513143 -9.2280445 1.121447 -5.2090955 -2.3030133 -7.353739 -1.0646052 1.5536709 6.130648 -10.472594 -8.423762 -3.8126304 7.282405 7.1221766 -6.0299335 -2.0415704 7.0054755 5.816369 0.5911412 -1.3110996 2.0821133 0.016028345 7.8420486 -0.55478674 1.2339283 2.3273945 -3.167127 -5.0136647 0.60428846 3.0546386 1.3850251 -7.1201377 -7.615463 -2.1581354 -2.8099852 -6.8694715 0.120087996 -0.82790786 8.20198 -7.5004888 -3.5311368 -7.899257 1.2849691 0.08317427 -3.5150087 2.8143682 7.928154 2.0918179 7.989283 3.4642105 0.16121112 -5.16218 -3.1187868 4.261965 -7.57493 12.324136 12.866817 -3.7967126 3.4900484 10.293976 2.3703594 -8.96032 8.210319 8.206022 -2.1493487 -3.173047 -1.002734 19.681381 0.45666283 -2.1563542 -3.2450092 1.8165371 9.194812 12.005253 -15.057753 -3.5180547 6.283126 -7.1119533 1.0353829 2.2234251 -1.7596884 -8.179742 3.7205877 0.027300194 0.4150156 11.133056 5.8846235 11.764843 -3.3891175 -15.888175 1.2413014 -4.191485 -7.2540355 1.8585681 -9.23933 14.767457 5.5245166 -8.120946 1.9628526 -0.2973873 6.826872 4.6260066 2.8244812 -1.0972025 -3.1020389 16.781342 13.316057 -11.267443 -13.411427 7.317416 -4.74173 -8.2903595 6.7551765 7.358405 5.0252376 -5.658445 1.8444607 4.7654705 7.1587925 10.915396 9.262255 4.085303 -5.201365 -3.294115 1.9383776 6.7915626 4.787753 3.0838668 -2.7433333 -9.188289 -3.0526643 2.3124392 8.697955 -2.806844 -3.9232476 7.1929913 4.3495355 6.253872 6.3774548 2.0633194 1.9007571 1.344772 -4.4861593 6.854011 1.9418968 -10.775427 -3.074309 7.9000826 0.9318614 -0.42198706 7.766525 -8.190112 6.9952884 -11.6072 1.6488601 -3.1768444 7.859116 -8.214122 5.9311337 0.89692855 1.4904237 -10.462103 -4.3610435 2.6556935 3.578544 6.7642646 0.04372349 -5.1803074 0.3647231 4.604196 1.7958636 -2.4168184 -1.3753934 3.6815913 -7.2164254 -0.3450062 -1.0665648 -7.062728 1.5868722 11.284861 3.6175897 -2.794893 4.9376316 -3.810352 -0.67135084 11.517266 -3.6617086 1.7306631 -2.5090973 2.55084 -9.855455 -1.3958122 -0.77002484 0.051524967 2.0460856 4.6618376 2.4104218 7.5386906 -7.0420284 -3.3842282 1.7427763 6.897804 8.273957 7.7559066 0.40974963 -4.037855 -0.4397637 -4.2717786 -1.4638021 -8.925756 3.4681838 3.5811517 1.3128963 7.4417906 -1.3333937 1.0237881 0.81503737 6.075286 -1.6813332 14.514715 -4.063804 7.8093133 -4.966593 -2.8190608 -9.690876 1.640353 -1.1465858 9.809903 4.838111	Ac-Asp-Glu-Glu is a dipeptide composed of one N-acetyl-L-aspartic acid and two L-glutamic acid units joined in sequence. It is a conjugate acid of an Ac-Asp-Glu-Glu(4-).
44457547	-6.47802 19.260504 9.486727 -1.6391085 1.2369251 -53.241447 5.4726725 -1.8637149 33.2977 11.99122 -1.6089519 -12.778364 -26.631594 19.480247 14.33786 -5.5853453 15.63079 -23.479326 -65.33048 30.84241 -16.001915 -41.58279 -30.505253 -13.010589 -25.799503 6.3676434 6.1195536 17.948257 5.2472177 -15.712839 7.677487 -4.82897 8.602354 24.265757 47.321136 -0.7863186 -13.532445 27.630213 4.6878004 -0.42241353 -31.416168 11.358876 -4.8168144 3.283822 -7.5735946 -0.9873478 -1.8281484 17.990093 -3.5528488 57.547867 19.805695 -9.500697 27.408066 3.3732178 41.928795 1.7057681 -10.878863 27.661022 -10.521965 -4.931466 12.247553 -20.615614 1.9346106 16.348883 -16.583138 -1.4525568 12.335866 11.729372 -1.5052592 -22.022907 1.2699 12.088245 -28.098244 12.733479 1.4335423 -18.224669 -47.171032 31.66312 -1.3559296 6.9266076 -26.84505 -19.835785 -13.879876 8.087813 14.702705 -7.1029234 23.984447 6.1242456 22.07975 -10.237347 -3.6628847 -1.4936874 -1.3338213 8.87665 -6.51522 -12.963577 23.1613 7.017643 1.1600229 -11.094874 26.595232 -3.3736331 -37.091793 -1.9132752 27.020643 12.016706 -3.810489 2.317911 4.033024 13.953677 -20.384686 16.96036 11.144573 -4.9080935 41.19431 -26.351768 -11.876075 14.684587 29.126894 20.968824 25.34244 9.283374 -30.722324 -11.028095 18.292791 -54.539062 44.009563 22.103354 -35.216965 21.748972 -1.3376038 11.040379 -34.468864 44.229874 57.90685 12.905844 14.80385 -9.776085 40.791214 37.943985 -21.577929 -0.358603 9.484133 11.26378 58.202644 -19.703524 -21.048254 44.11551 -34.477356 5.6247573 23.696947 11.750347 -24.99875 10.610797 -0.3734772 15.931134 50.270405 26.854258 53.01605 -12.676745 -50.42677 2.5409136 -23.360567 -1.0656258 15.123209 -6.906792 75.81466 21.494335 -30.047882 -1.542393 22.51061 30.942831 21.8427 -6.3211927 -8.725104 1.7884399 34.274143 33.633778 -9.090351 -4.4971066 -29.809181 6.1513057 -27.896515 0.64004064 3.2227335 -9.948894 9.137963 -22.717566 9.091542 -3.16573 17.891163 14.49234 7.4679403 18.232746 2.9461722 19.860975 4.8280997 2.8059018 6.183373 6.297257 2.3944013 -3.54234 15.21386 37.279408 14.980021 -2.344324 -6.4252276 1.6441374 -1.7899334 21.842281 5.949882 -8.167365 -21.460043 -11.113921 -14.478342 23.668552 -4.4072275 0.048214585 11.839828 -16.873768 -5.496235 -3.550958 -2.0405324 25.607235 -10.730684 -26.424456 -26.449648 8.7013035 12.724165 11.972 0.9727748 6.538998 7.9891715 4.7277126 -6.612021 4.157897 29.404558 -1.6834526 -37.5131 -17.266655 -9.255136 -4.2481027 -2.2178261 -5.6518087 23.598398 6.735986 4.810445 -19.075193 -7.0120435 -7.149616 9.294086 8.953415 -17.703236 16.58382 17.193907 23.617794 0.6815684 -40.49135 -17.366428 11.344043 -20.601458 -16.392508 6.5322256 -3.5624263 5.347244 -11.492131 18.701237 14.566745 27.091776 -4.681341 3.0672293 0.9643615 3.1831083 2.2306874 41.853394 37.39041 -4.002425 -18.741201 19.058973 18.171396 1.2943985 -9.065845 6.282467 2.064502 25.936186 -25.18709 -17.06119 -12.352453 32.802513 9.118955 12.332605 -17.246529 48.22513 -4.5417724 11.721445 -41.14666 -6.9579616 -11.709162 21.854937 10.312779	Alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc is a branched heptasaccharide derivative consisting of a D-GlcNAc residue at the reducing end with a D-Man-alpha(1->6)-[D-Xyl-beta(1->2)-D-Man-alpha(1->3)]-D-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It has a role as a carbohydrate allergen.
488250	7.359281 4.801099 -1.0559857 -3.9004848 -6.8064914 -2.8220117 -5.312385 -2.33886 3.6708767 11.247351 10.275861 -8.935721 -4.2135167 15.524578 3.929654 0.95934427 19.492441 -5.0605307 -11.210189 4.979162 -3.9565945 -15.287304 -10.245991 0.86335754 -11.909433 3.1721637 0.115484014 19.160595 1.6008 -8.273384 3.1300895 4.369379 -3.036186 6.7590175 14.731153 -2.5840256 -1.962649 7.0396724 -6.2739353 -1.5591457 -8.597665 4.879534 17.602001 -4.4391804 -2.3959067 -2.3084881 1.0323747 -1.6204039 -2.0911915 6.2914004 7.5121756 -9.1266 6.432144 -1.1772922 5.007388 12.825283 -1.571193 11.690484 -2.1636248 -0.8352909 10.50718 -9.381107 -3.5425315 18.167244 -5.3717732 -4.600301 3.5428739 5.2558312 3.6900437 -6.3867435 -8.742562 2.7755704 -11.538678 -1.2044668 6.761917 -6.2677326 -2.0334778 11.658192 4.913449 4.6352725 -5.437339 -1.6548272 -2.0284781 10.549098 2.9856422 -7.9461207 6.266078 -6.717771 13.911206 -3.3402689 6.6383324 -1.6317548 -4.710209 3.4734707 -2.1486852 6.134009 0.12818746 4.6117086 -6.6659527 -5.249225 4.2870584 -13.565772 -9.617022 2.1734467 8.633114 8.101972 -10.46811 -11.407163 -5.7214513 12.594554 -10.685256 6.7127175 6.3853416 -0.7638616 9.425204 -9.623449 -0.06704486 -2.1555974 7.957221 11.056885 3.390799 5.707109 -4.0951104 -3.0473475 11.484826 -16.079195 12.4500265 3.245639 -6.0393744 10.997021 0.99906653 2.4775574 -14.155418 4.971832 12.118776 5.8733273 5.23345 3.881647 13.583513 9.335502 -10.1460495 -0.62457544 1.8824133 5.6820073 1.6179928 -9.179618 -8.73628 6.529325 -7.671121 -0.3213008 -7.6205626 -2.2677536 -8.920045 4.6484933 8.833864 -2.7294428 6.0939574 7.3204947 11.378687 -5.885355 -7.40047 3.038381 -7.479966 -5.6042147 -18.409977 1.0620346 12.779485 3.6690402 -9.053765 -4.613208 1.6665416 7.7974753 0.1483284 2.6606908 -4.710507 -5.1572795 -1.4452267 10.931273 -2.323408 3.3197994 -5.329461 6.617631 -9.252429 -0.24066731 7.527178 -0.53168553 -8.340779 1.0271988 4.182151 2.8033996 10.238349 6.6829734 5.6935205 -9.027497 7.2410994 1.5054569 9.522004 -1.8687658 3.398728 5.9627066 4.6934905 4.310734 6.4227834 10.997238 5.156709 4.285845 7.8902555 -0.5730902 3.4469843 8.247498 0.7722079 -0.52165985 -10.093789 -10.440798 2.754246 3.173498 0.69889736 -3.6878867 2.5562239 3.1089993 6.985041 -5.8553195 -6.011033 0.25181288 0.6632396 -11.313526 -5.1779866 3.165669 1.6439335 9.676305 -1.0727515 0.30768552 5.1055946 -4.699549 2.1869526 5.607496 5.108721 -0.28052914 -4.4904766 -13.029239 -6.71306 1.7921808 -6.9384894 2.700196 -8.999796 -2.984895 -2.3508666 8.292078 -4.2016053 -7.61943 1.1220737 2.175483 -4.698377 2.7763872 1.8259921 12.644889 6.6042976 -5.4405746 2.570201 1.6954092 -10.982017 2.7981968 -6.7621245 -0.9072604 -6.206896 -6.37041 2.2878444 -1.4603059 6.611708 -4.788437 -1.8009624 -2.311255 -4.586284 10.776037 9.808525 -2.3673158 -4.667059 1.5409709 -3.8997777 -7.951095 -14.262883 -4.531191 0.2633203 0.44648346 -2.795972 -8.89471 -16.474676 -1.233837 12.550011 5.7602863 5.021644 -3.7078078 18.477448 5.4375057 -6.879316 -16.96557 2.569243 -3.1678462 3.3819234 8.087359	20(29)-lupene-1beta,3beta-diol is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 1 and 3 respectively (the 1beta,3beta-stereoisomer). It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a diol and a pentacyclic triterpenoid. It derives from a hydride of a lupane.
91655	3.0793939 6.7998657 1.1047016 -0.70365494 0.026633859 -1.1132948 -2.3120356 -0.53195715 -1.6991229 1.6227326 9.551504 -3.2143779 3.2104905 2.2528718 -0.5836851 0.098747656 2.6812282 -0.009813309 -9.645083 5.949265 -5.6813965 -1.805708 -1.0056026 -2.5496664 -6.601594 0.38691992 -2.4251506 5.8741403 0.055420727 -3.4804435 -2.0206304 -1.1864251 1.518841 6.6066704 4.4962225 3.322093 2.4029446 3.275683 1.9274035 -0.0007676929 -3.252782 -2.6825967 -1.7132328 -5.0106225 -3.283847 -0.72265345 3.8141835 -5.1086006 -2.6680887 -1.2640967 6.135543 0.08811634 3.4185045 2.1950412 5.5213084 2.4595194 -1.9805914 -1.9791849 -4.8229837 -1.9947963 1.0644011 -3.3159437 3.9278283 9.118049 1.2628527 1.6838193 1.5473193 -0.19765872 2.3605444 1.741442 -1.250215 3.4059603 -3.7837195 1.4522394 -0.93962646 3.1366096 -0.4989794 2.200441 3.1607018 2.3296406 -0.11941038 -0.29851985 1.278528 1.1467562 -1.7174574 -2.724299 3.6628413 3.7711463 7.4125595 -0.3930025 -0.34876376 -0.38935947 1.9846961 1.7716414 -3.5596771 4.3470035 2.8701627 -0.16702205 3.1753848 1.8247263 6.2773814 2.8505788 -2.4617465 -0.56020594 -3.4282894 -0.045124337 2.6695647 0.3282814 -1.0394138 9.0792885 -3.2780998 -4.342597 -3.842967 -1.8945788 -1.4412938 2.803082 -2.2541301 0.49579108 0.4365387 -0.89950806 3.7234344 -3.6107502 -6.2009954 -1.5858617 2.2431595 -5.578274 6.844699 2.6489663 1.7918632 5.8364954 3.9288118 -3.9632967 -7.4010873 8.150338 5.125042 0.9513682 3.3575501 1.3853589 5.382648 -0.1686083 0.73414284 1.2050476 0.15859842 0.18357337 5.00321 -6.1963186 -2.063994 7.86531 -3.0218387 1.1747117 0.47882146 0.2677927 -3.9696918 0.69307405 0.6367623 2.5557308 4.033053 4.1876 0.9796951 -0.9311219 -2.125784 -1.4861712 -8.211827 -0.36789617 0.3595296 -3.231745 10.437644 4.675667 -6.0128508 0.42114526 1.4817874 3.4060917 2.6432087 -1.6735864 1.2653894 -4.4284163 8.0421915 -1.0039845 -0.57574147 -0.74972725 0.4512632 2.5723002 -0.5511385 -1.3102041 3.3848655 1.9702561 -2.736921 1.4890227 1.2712624 -2.058533 3.562477 4.6384993 0.21930756 -2.7447937 0.6541202 1.0710038 2.7119937 -4.086197 -1.4008025 0.59938824 -1.1126298 -1.997551 3.8320415 2.5638 3.1023364 0.65559953 -1.1629663 -1.1144888 1.3504333 2.204024 -3.559081 1.2088771 3.2241611 0.23737437 1.3832858 2.7143006 -3.0146616 3.2285557 3.4331963 3.0115662 1.7389292 -4.7826586 -1.1675507 0.84686154 -5.236959 -1.6909031 -1.2279528 -5.9468193 3.395422 -1.1991823 5.333368 4.6838465 1.1365423 -1.0525976 1.0744601 1.9227003 3.397572 -0.4584952 -2.5953677 2.4577508 1.720696 -1.6396037 2.7590773 0.44070575 -1.1883266 -1.3958464 2.6646876 -1.3839569 -4.2863045 -0.29599375 -0.18309586 2.4130502 5.4397564 -1.8213778 -1.2720854 -0.61114407 0.38410187 -1.6902976 0.4871276 0.16262554 0.8903237 2.6987638 -1.571194 -2.04205 3.2541144 -2.7642472 1.8423175 -0.013747871 3.4557955 -0.33140996 1.1755251 -2.0469398 4.250749 -1.1647478 8.478333 -2.0266097 1.061723 -0.88560164 0.17186412 -0.69492435 -1.3786265 -5.2736487 -7.9994144 2.258176 2.878767 1.7707808 0.8192279 -3.401665 -1.1315469 -1.184329 3.143074 2.31985 1.2552122 -5.9396353 5.475508 -0.08516831 -2.3603354 7.502496 1.1326736 -0.025634035	Chlorethoxyfos is an organic thiophosphate, an organothiophosphate insecticide and an organochlorine insecticide. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor.
1060	-0.4078385 1.060105 -0.47351077 -0.7063931 -1.817219 -2.4836483 -0.06706619 0.66875863 -0.3996243 1.0785526 0.3807594 -1.05859 0.37856764 -0.95780957 -0.25926238 -0.9395479 0.69321495 -0.40401864 -2.365428 0.8426436 -0.26478922 -2.045238 -0.54974335 -2.0812905 -0.8269036 -0.47976932 1.0967343 1.6134334 -0.78260297 -1.9669254 -0.6701168 -0.75008655 0.59186643 1.8097934 0.7910645 1.8518677 -0.042063117 1.2604717 0.9314657 2.1544504 -0.5855514 1.7202426 0.15009704 -0.45240515 -1.5754281 0.47590223 0.05276282 0.50617445 -0.5923779 1.1593502 1.8101209 0.03293462 0.2795562 1.4803649 1.3396407 0.63867813 0.1633123 -0.3634804 0.17567044 -0.7411527 0.3529548 -0.86046755 0.7008231 1.4183639 -2.647797 1.4477988 1.390933 0.17405023 0.5793461 0.7095959 1.5197427 1.8003571 -2.3289616 -0.09047945 -0.6600739 -1.0493126 -2.0413067 -0.27056357 0.67138344 1.016033 -1.4469548 -1.5741684 -0.60982 1.2533339 1.4930221 -1.5268667 -0.64387876 0.38486907 0.437737 0.24747221 -0.48977947 0.1008461 0.17280225 2.0852919 -0.6555573 0.38548058 1.3919883 -1.2269208 -1.0083274 -1.2793475 1.0656562 -0.7349266 -1.422868 -1.3026806 -0.6162199 -0.26231518 -1.4963404 -0.2042481 -0.24411705 1.1156981 0.16106135 -0.64802116 -1.6579558 -0.53291285 0.27165103 -0.61084896 0.7827433 1.9152309 0.3464724 1.3622433 -0.30741316 0.09431976 -0.0904998 -0.67222804 -0.26290923 -0.8891067 2.5423934 2.0248187 -0.6103792 0.92928946 1.1940336 0.8683979 -2.949303 1.5472519 2.0332153 0.38090724 -0.11055884 0.44257668 4.0440207 1.3420655 -0.55862963 -0.37858868 -1.0250082 1.6156169 2.3932996 -3.3928077 -1.1832423 1.058751 -0.47352177 0.6472177 -0.22785777 -0.48273695 -1.9995401 0.38758516 1.2880628 0.0039243624 2.4681485 0.7670121 1.9651412 -0.7919761 -3.036106 0.48930454 -0.15862343 -1.3633496 -0.49929202 -1.5976799 3.0006032 1.830534 -2.4266999 0.045084544 0.34339273 1.5776958 1.2146497 0.57938313 -0.13190827 -0.5458504 2.663267 2.8032675 -0.9241225 -1.5578008 0.9889482 -0.9991156 -2.7153487 0.9682869 0.51129913 0.4258046 -2.099243 0.41448122 0.18848655 -0.17767397 1.9701543 1.4125984 1.7940283 -0.737547 -0.28987876 0.30962795 2.1289895 0.64275837 0.42922068 -0.114502355 -1.9630984 -0.13864909 0.05915629 2.0340028 -0.9307139 -0.31138957 1.5058308 0.2012707 1.3568387 1.4537274 0.57922137 0.26763093 0.34268177 -0.727679 2.2353334 0.2103622 -1.3563466 -0.8561123 1.556191 0.36817664 -0.22560468 1.839075 -1.9144951 1.3384426 -1.90888 0.7327993 -0.44421113 1.8025699 -1.2142246 0.8240072 0.4755302 1.1668596 -1.7655091 -0.6664872 0.48513532 0.7376514 0.30328208 -0.65727484 -1.8814539 -0.91309166 0.3261943 1.0498854 -0.36430556 -0.07942914 0.011905182 -1.8042715 -0.047549978 0.3864094 -1.4507087 -0.38059357 1.7612596 0.22459193 -0.6655337 0.6953849 -0.47126904 -0.22421947 0.77030474 -0.32428524 0.4090965 -0.43030307 -0.25313732 -2.154549 -0.38936603 -0.6427212 -0.73844683 0.60419154 0.88395727 0.3872366 0.69090253 -1.2344805 -0.57587594 0.37031472 1.0502697 1.8166442 0.60415095 -0.31879288 -1.1595893 -0.14342889 -0.41536662 0.27940995 -1.9950486 0.8952117 0.9566095 -0.6896686 0.10318689 -1.0010179 0.48031983 0.434592 0.7020357 0.27548277 2.7270195 -1.0186052 1.1518562 -0.9461375 -0.57846403 -1.9227288 0.37929824 -0.40204483 1.807477 1.0446556	Pyruvic acid is a 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. It is a metabolite obtained during glycolysis. It has a role as a fundamental metabolite and a cofactor. It derives from a propionic acid. It is a conjugate acid of a pyruvate.
16723565	4.7198877 8.113152 -4.4344954 -2.2844415 -7.333147 -7.4088864 -9.713093 0.9182566 6.03183 9.362608 3.9043503 -2.7040381 0.11624335 15.128036 3.246241 -1.5720031 11.870488 -4.0016775 -14.235735 6.484308 -1.8258696 -13.52166 -10.873186 -0.9861422 -8.71222 -0.865463 2.432537 14.954236 0.7794539 -6.894436 2.4729679 -3.322864 -0.9653064 7.48931 12.110003 -1.1309147 0.48645374 6.641055 -3.2277071 -2.438116 -3.6342154 8.563856 11.591211 -3.6624799 -1.5943904 -10.211002 1.7709763 -1.8539366 0.7557133 8.646475 10.40363 -7.237144 7.4273634 1.7956233 6.377278 4.3422027 -2.8017597 2.7068985 -1.7526239 0.8545529 6.4391537 -5.338579 -4.516643 13.08526 -5.9330997 0.14199062 4.426082 4.9226313 2.923598 -1.7084907 -0.33328223 4.322169 -7.130702 -1.0438507 3.5595798 -3.1512246 -9.399152 10.516924 5.9722047 7.3863196 -6.798021 -2.195232 3.662847 7.7335114 1.772485 -6.530462 4.9736714 -5.905435 12.677389 -5.7288775 -1.3273 1.2715406 -1.421335 4.0789733 -4.5639086 1.2714146 5.7840114 1.9669596 -2.6571362 -5.37454 3.6572618 -10.662543 -10.8082 -0.6878985 5.81893 4.531071 -2.9519024 -8.268013 -0.8421065 2.903044 -4.407562 1.9734399 0.99750036 -1.7321336 9.039631 -6.2760506 -0.3106431 0.48691905 8.658559 7.217602 2.660913 1.3049078 -2.0320332 -4.34721 6.962341 -14.87218 11.994114 2.6563468 -4.778894 10.6960125 4.9540153 4.313496 -13.4132595 6.8139396 16.525047 3.3181465 3.2883105 3.36088 9.491097 13.214957 -2.9831638 -3.183092 -3.7297308 4.579754 8.492549 -9.802564 -3.7443783 6.696695 -10.890345 -0.2586885 -0.8533438 -1.4492562 -13.809965 5.0443006 5.6804786 -2.495965 9.21325 7.749101 7.081879 -7.3179626 -11.758407 2.7386863 -4.5400324 -6.3999076 -4.811234 -0.95825166 13.050038 7.5661545 -11.254156 -3.4158947 2.2905025 7.733349 3.562381 3.4280183 -3.731873 -2.6560967 3.7712598 11.769172 0.966932 3.1626108 -1.2967243 3.7310581 -9.041511 -1.8485931 1.9126173 -3.2185853 -7.9889116 1.3851581 4.839494 1.247646 6.4719706 5.9708166 1.8340669 -0.36508667 1.2287487 0.46029335 7.7825675 -1.4806522 2.6872754 6.275374 0.6021093 -6.241723 4.508854 12.279368 2.036545 1.3775609 4.805481 -3.227686 5.9244337 7.1433797 3.08216 -0.14960924 -4.2128873 -8.02392 -1.1129435 5.585661 0.2546436 -0.67454946 2.8321042 -1.5360723 2.1065755 -4.4222207 -4.351265 5.1484118 -4.240977 -7.1632833 -3.1413896 1.080147 1.8453103 4.015531 4.9568567 2.8658872 7.23387 -3.2599592 2.2519271 3.478329 5.0479093 -0.054787982 -4.27832 -8.784401 -3.5107453 -2.3266807 -6.411824 -0.5079501 -0.91030204 -3.8169904 1.1957068 1.3031086 -4.6244674 -8.776774 3.101106 6.25468 -3.9145615 2.5999856 2.6933048 6.5608177 5.180738 -6.9045634 0.5198902 1.1415874 -6.4659266 -0.3432292 -3.489448 -4.399975 -8.771064 -2.5145864 1.6635197 -0.47585782 3.1980777 0.3001892 -0.570714 -2.5059483 -0.9700394 9.339954 5.453147 -4.696679 1.0718558 2.2306187 0.8586127 -2.3190322 -15.079327 -2.3193452 -2.8703723 4.955758 2.067834 -9.313435 -8.8511095 -1.901947 7.749281 4.1343803 3.8604083 -1.9010026 16.60521 1.2792037 -2.8765633 -16.845802 4.481408 -4.588841 0.85334975 8.780556	Michaolide C is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol.
6971062	0.16147353 0.56676656 1.2289922 -2.2424283 -1.4921746 -2.9602115 -0.33570004 1.2656211 -0.51441616 1.2989547 2.1222482 -2.2197206 -0.04980222 -1.1830322 -1.0735514 -1.4202893 -2.0045555 -0.38423523 -1.1989549 0.29206106 -3.703751 -2.318506 -2.5678701 -2.1665592 -0.82343715 1.1774082 0.82232493 1.3735936 -0.7078913 -1.640055 -0.20115282 -3.5162845 -0.84082615 1.4596783 2.2534456 0.63476205 -0.67344326 1.5093375 -0.111533016 2.4833548 -1.1534941 -2.3466978 -0.19735016 -0.34254137 -1.6185361 0.4501316 0.7206855 0.9021542 -1.0633907 2.3444552 3.4310486 -0.41365576 1.4610568 1.4162456 1.33218 -0.6680733 1.199059 -0.24081285 -0.9205005 0.05265154 -0.054465644 -1.3156892 0.6215248 1.3280027 -0.8437504 1.1918361 1.3471355 0.11786437 0.6629934 -0.10537968 0.27572185 2.0059052 -2.009042 -1.35921 -1.9854448 -0.5877561 -1.7751641 0.19356218 -0.5553558 1.9609014 -1.3919011 -1.0405569 -0.69494987 1.0704881 0.7721109 -2.0189514 0.5585365 1.9448743 0.971082 1.2993958 -0.3861683 0.67394716 -0.87705225 0.2140343 -2.0095994 1.2241008 0.14620902 0.5395807 -1.2902001 -0.53484446 0.93873036 -0.24059841 -1.3220041 -0.916652 -0.8788958 -0.83665067 -0.26481718 -1.045775 -0.2656682 0.6671997 -0.79419947 -1.9339685 -1.1373752 0.88426876 2.1077209 -0.2874996 1.1764501 -0.18423747 1.6125741 0.9650729 2.2324808 -0.42211193 -1.7687811 -0.5868648 -0.11686058 -2.0124667 2.9177995 2.3660457 0.21287093 -0.6404468 2.7845678 0.054784995 -1.7642602 0.8528774 0.9466678 0.62613636 0.75081915 0.1323045 3.6662662 -0.434597 -0.74451417 -0.21519446 0.1528224 2.0909326 2.1005328 -2.07167 0.5996181 1.5239236 -0.48540342 0.40353242 -0.47160912 0.6928301 -3.168564 -0.6229937 1.0885301 -0.45619646 2.3683822 0.91125846 1.2397742 0.15818779 -2.111898 0.84636116 -0.021522716 -2.5916471 0.22855288 -2.5954332 1.7081245 1.2298775 -2.4427154 1.4469603 -0.117672 2.2486804 -0.13790217 0.12516269 -0.09817512 -1.4672638 2.0899336 2.1685562 -0.9941281 -3.9019086 2.116711 0.52827084 -1.1114137 0.56240505 0.5383428 -0.70594555 -1.3429744 0.7787082 1.4086192 2.4552102 2.0012481 3.8336666 -0.51789904 -0.33631456 -2.2685375 0.11678155 0.6418422 1.21615 0.71860373 0.22704223 -2.499399 0.17516005 1.1732024 2.2382753 -0.95302796 -0.71366155 1.6014158 0.48742634 1.0091412 1.7208701 -0.6469583 -1.1736898 -0.6576271 -0.4613154 0.026279107 0.29966065 -1.5722759 -0.4458697 1.1340786 0.21023156 0.1020662 0.8120883 -1.2556521 1.0083517 -2.9255383 -0.58589447 -0.86791956 0.20461224 -2.3380919 1.5459614 -0.0978747 1.6840197 -1.3102574 -0.52465266 2.103196 -0.73746765 1.9914608 -0.62309146 0.23606774 0.92836046 0.93326473 1.0302979 0.015575916 -0.6972718 0.9182724 -1.3332305 -1.4286275 1.0347241 -2.0598056 0.18314913 1.8918699 0.9657841 -0.24993785 1.3335819 -0.18145096 -0.18219203 0.76880443 -2.5202389 1.1392488 0.44630674 1.2635899 -0.37594816 0.52697986 -0.5566569 0.46270567 1.3260236 0.6675248 0.57963395 2.2757366 -0.23257874 -0.34816945 -0.19302058 1.2032628 1.7542276 2.4882417 -0.886214 1.9152155 -0.35201722 -1.3984201 -1.0598991 -1.12201 -0.3126735 -1.9233091 -0.026766587 2.81968 -0.38831145 -0.5809322 -0.061879642 1.3896495 0.27767032 3.833216 0.76738846 1.3646394 -2.529173 -1.0503925 -2.9589128 -1.188623 -0.65141696 1.7065605 0.5480467	(S)-3-aminoisobutyric acid zwitterion is an amino acid zwitterion obtained by transder of a proton from the carboxy to the amino group of (S)-3-aminoisobutyric acid; major species at pH 7.3. It is a tautomer of a (S)-3-aminoisobutyric acid.
71728349	-3.2894158 6.7087483 -0.8260175 -6.9452896 -0.9939969 -12.541683 -2.7416377 3.3503609 -5.096952 0.07302144 4.5572143 -8.196309 1.6052027 1.1929101 0.87347317 -3.6154351 0.47931316 0.032800857 -12.076852 7.499525 -8.878843 -6.7174463 -1.6678761 -8.160198 -3.3763018 0.4225746 3.2881095 6.041994 -4.55298 -7.5110426 -1.2595806 -4.4735837 2.320882 6.0449786 2.8319151 6.698005 0.18775795 5.476711 -0.4999212 9.589677 -3.3870587 1.8193514 -1.436535 -2.5541093 -9.262217 -1.5789429 3.7662609 2.162787 -3.2591114 7.132323 8.117376 3.7910693 1.403025 5.455657 3.3123517 -1.7826881 2.7788422 -0.47748923 -2.7121425 -3.323489 -1.9920026 -3.8167367 6.663362 4.6931095 -7.6695266 5.81647 3.713796 3.1204371 -0.90456 1.9511881 0.7910396 8.334972 -6.97127 -0.91249603 -4.089324 -0.36769453 -6.5654373 1.2242403 3.0514755 10.778659 -5.723009 -4.6445637 -1.6216407 6.0922694 2.9115112 -4.8428693 1.7779987 2.809805 7.0589986 0.2827462 -1.9238712 -2.8186677 -2.3712206 5.250299 -0.5625941 3.2677794 -0.20465837 -0.37497228 -9.715156 0.49407685 0.9326783 -0.08191539 -6.7922807 -6.8173866 3.3527954 -4.5500746 -2.2976532 -1.6456032 -1.3161743 4.729229 -3.9538422 -9.213335 -7.6760516 0.8593886 4.8325133 -4.620274 5.28271 6.3440714 2.988474 8.21468 2.16668 -1.2401104 -8.075301 -0.6123241 7.599807 -8.177728 10.303429 11.68365 -1.1340965 2.540588 12.655718 1.3586127 -10.065572 6.4122553 10.187054 -0.7983222 -4.7249727 -5.6402965 11.952314 3.3599458 -3.0234728 -2.7605343 0.9828937 8.224558 13.937324 -12.411051 -1.4697868 3.7081985 -8.049652 1.6447304 6.2551966 -2.598884 -12.695142 3.5485244 -0.61282897 0.12201461 9.271439 2.8106203 6.451415 -7.887474 -7.9706655 1.1883566 -3.7099612 -8.500217 3.9343648 -9.192436 14.566163 4.341092 -4.087663 -1.5582653 -4.8320875 4.739147 6.0127664 0.054744862 0.7121895 -4.2386975 12.513479 8.437496 -10.427448 -11.846677 10.20748 -3.9868755 -7.166076 2.8691914 8.869624 2.3207924 -6.9747653 3.192037 3.3081768 4.7919083 12.167996 5.069037 2.6786883 -6.167203 -4.9087133 1.1852932 6.640723 2.2077997 -0.025842667 -3.9321177 -3.5404952 -8.347846 3.6679206 4.5428877 -0.86143136 -0.90466046 6.1732974 1.8586129 8.801179 5.834111 2.5545588 5.060813 1.1661571 0.16442893 6.581149 3.685072 -8.845532 1.6133333 3.2895675 -1.5591002 0.42408448 -0.50349176 -6.2963247 1.8072475 -12.494038 1.096478 -0.6413233 1.7434506 -4.2897325 3.1232023 1.130347 6.58906 -5.1252646 -3.0989945 1.6481698 1.0301044 2.9519544 -0.14920378 -1.3878435 0.19751291 3.6830518 -1.7770246 -2.5550332 -1.4448124 3.2517812 -6.107359 -0.6551982 -0.85831606 -6.5910525 3.462382 8.158543 6.1734123 -0.602088 3.6818902 -6.651 0.667136 8.945234 -6.243596 3.575197 -2.5307436 0.76863074 -6.9168406 -4.504685 1.7629334 -2.8465967 0.864313 4.0471764 3.5902467 5.749805 -2.9067957 0.29954025 -0.20748833 2.2641368 9.054029 12.327055 -3.418352 1.4638126 2.2802422 -3.9587152 -2.9941213 -7.03431 -3.4522026 -2.6564436 6.968813 7.5251412 -3.4541297 2.7649715 1.9314528 5.770522 -3.3923109 11.084906 -1.5178922 8.253782 -7.116201 -1.8393267 -7.011915 0.082377434 0.0023094788 5.7755885 4.309319	Thr-Trp-Asp is a tripeptide composed of L-threonine, L-tryptophan, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-tryptophan and a L-aspartic acid.
3382781	1.963511 1.4981668 2.5767078 -3.348296 -3.7994316 -5.555135 -0.07423936 2.2872872 -1.5430226 2.8886812 3.6117735 -1.7343847 1.1289631 -3.0724006 -1.121707 -3.4589365 0.35829246 -0.43223888 -2.2240562 1.5227028 -3.4934337 -5.032513 -2.4735148 -5.524606 -1.9396813 1.9588313 3.2404747 4.7334695 -1.803525 -4.4299607 -3.8722985 -4.4522033 0.92891157 2.4008942 2.7447293 2.1808286 -0.28436813 3.8697379 1.218741 6.904918 -2.69867 -0.57012725 1.0666256 -0.19321531 -1.8636885 2.5224957 0.102400884 -0.9955162 -2.7192614 -0.56766284 5.696187 -0.023340698 2.210869 4.1860127 2.829029 0.8596425 1.2273884 -1.3830469 -0.7904111 -0.37456045 1.468824 -0.98818207 -1.1624134 0.93345284 -1.622346 1.977232 2.3008971 0.3831715 3.1418157 -2.0810664 3.5897365 3.0711012 -4.932617 -2.1163328 -4.004134 -2.4745216 -4.2773666 -0.5474116 -0.04844101 1.3290828 -2.4439142 -5.093261 -2.2108734 0.6556742 2.5478086 -1.4102776 -3.6093721 3.2656434 -0.92196333 1.178032 -0.7637241 1.8565121 0.21819864 2.942764 -2.7538466 0.7206256 2.182194 -2.4735029 -2.1320202 -0.7614419 3.0790539 -2.0470152 -2.264686 -3.0094547 -3.6776016 -0.78514296 -1.4989638 -2.7032948 1.1825358 2.8466916 -0.60057056 -0.33096468 -3.9209485 -0.03587529 2.041845 0.30030632 1.4645869 0.5163993 1.6999346 2.076243 4.014428 -2.9337938 -0.4509521 -2.4879506 0.22238223 -3.626637 4.103139 3.7786136 -0.1957524 0.9014757 2.3011134 -1.5301974 -4.214015 2.6815886 2.4338434 2.0271828 0.6995457 -1.4078766 7.043803 0.89564866 0.3565124 -0.15355057 -0.9766658 4.4980993 4.3649454 -5.764093 -0.17943653 2.6419802 1.6981375 0.43335998 -0.8622622 0.5790553 -2.7024238 -1.8783803 1.3466635 0.52327937 3.553233 1.1543499 3.3452022 -0.7132362 -6.57637 2.3755472 0.6794368 -3.2299402 0.9341767 -5.1552463 3.24678 3.6301036 -4.003189 1.7349497 -0.3969654 2.4597697 1.441623 1.5058242 0.49019918 -0.8031951 3.3356004 3.3968031 1.1403072 -3.631538 4.1855674 -1.0195926 -4.0420394 0.775269 0.028231636 -1.1637237 -4.6797466 1.7781174 0.48437208 1.9622809 4.57964 4.8739724 1.899197 0.43990755 -3.9453216 1.3454163 4.345667 1.0263171 0.21711801 -1.6478844 -5.3558035 -0.19540301 1.3080842 4.421174 -1.5607474 -2.1731482 3.401048 0.8549544 2.33835 2.427985 -1.3268225 -0.29530567 0.7336469 -1.3564587 4.7211275 -1.7392792 -3.8735244 -3.856544 2.491343 1.8296318 1.1989841 3.3799746 -4.3734393 2.7096953 -5.087043 0.6548108 1.0956933 2.0865567 -2.602937 -0.12436444 0.5150272 2.4535513 -3.2428885 -1.6454719 1.456973 -0.873616 2.6651738 -3.0377715 -2.2115815 -0.33686918 3.2089126 0.44014576 -2.316077 -1.343468 1.948994 -2.338744 0.28328723 2.5949495 -2.301304 -0.22980887 4.4986925 1.5393054 -1.5757967 0.8535221 -1.0065405 0.09858967 3.7451007 -2.0225585 0.8113588 -3.2948582 1.5264336 -4.6527395 0.8030151 -1.5862553 -1.11599 2.0789435 0.70950866 0.662518 2.7512274 -2.5691512 -1.7650777 1.7276986 6.127846 5.7362447 1.3680097 0.7146195 1.6442751 -0.9789338 -3.1313326 -0.81828445 -3.2938008 1.6194777 -1.5627205 -2.8067088 1.1134329 -0.46744302 1.7053273 -0.8134914 0.5970418 -0.22828835 8.063704 0.90285003 1.2380826 -1.4486537 -0.2847325 -3.111468 0.08541391 0.53963566 5.2522187 2.3024075	Aconitate(3-) is a tricarboxylic acid trianion that is the conjugate base of aconitic acid. It is a conjugate base of an aconitic acid.
156840	0.8655051 4.260617 -2.4839315 -4.795866 -2.2195268 -3.178271 -3.2549982 1.0763689 -2.2054882 2.2375042 6.3897524 -6.377378 2.4558952 6.7388296 1.3627775 -2.7093275 2.750041 -1.5216582 -8.726122 5.337783 -2.4626923 -3.2499492 -0.5464854 -3.998913 -1.7858008 -0.95266473 -0.11521372 7.435747 -1.6880059 -7.0791874 0.90496325 -0.4978215 -0.9494711 6.341854 1.7469488 5.3472576 -1.0712651 6.18176 -0.95541996 1.9714729 -0.72308064 3.6554742 1.5940378 -5.4971223 -1.5953292 -2.1543612 4.1238203 -3.4623039 1.3462765 4.157386 5.2198267 -2.1878529 2.0037725 3.3088393 1.507838 -0.37703794 1.2399408 -4.449015 -3.6584978 -0.9122916 -2.6860723 -2.0999563 0.68333554 5.2637687 -3.7910378 1.6260082 0.5317304 1.6402617 1.2922759 1.7592077 -0.22209297 2.5492964 -4.490456 -0.22320347 -2.5096662 -1.4084061 -5.107609 4.328065 5.029187 7.660738 -1.0970663 -1.9620209 0.67768145 2.4679067 0.56468487 -2.5296 0.60536695 0.8346324 7.0540876 -1.9851041 -3.8357165 0.4068569 0.45766383 2.8882945 -0.013081595 4.2856417 1.911624 1.0458062 -0.18017696 -0.28243136 -1.2543762 -6.22695 -4.02579 -2.1330554 -0.19547114 0.33444005 -0.26192302 -7.83473 -0.5443254 3.8695903 -2.7660375 -3.0621586 -6.3967896 -1.6695292 2.236033 -0.94071066 3.6460137 3.277527 -2.0109258 2.485251 2.8504245 0.6698091 -2.6990883 -1.8755875 4.075377 -8.860472 7.673914 2.18538 1.1683913 3.7743464 7.684266 -0.24080572 -7.9515796 5.76686 3.8490453 2.1366234 0.14216062 0.93655205 5.798311 4.791822 -3.8921366 -0.05250244 -5.7649946 -0.8544832 7.3295784 -8.530657 -1.4655659 3.734331 -3.591329 1.4684871 2.6912308 -2.1863036 -8.43925 2.5528064 -0.5453929 -0.9802401 2.900257 2.4636517 3.4298315 -5.179866 -5.2591233 -0.5732355 -5.2907295 -3.2629385 2.2341385 -3.1082354 8.446627 7.5938473 -5.3396583 1.3480214 2.4164655 2.6306398 4.2454267 2.8622968 0.6872386 -4.311227 6.643087 5.9779105 -4.781245 -2.978849 5.4874554 1.9386714 -2.9702878 0.7180228 2.2398686 0.35905358 -6.724422 6.0414033 -1.1245997 2.0655193 3.793446 1.8974327 0.5224917 -3.7364228 -0.8262788 -4.1123757 1.6988113 0.065986305 -0.09770839 0.67307144 -2.351212 -3.3310442 0.8461007 3.7862415 0.35706708 0.7446668 1.6447864 1.3156211 3.563682 4.758748 -1.4807024 2.6067898 1.7746675 0.447757 1.9472141 1.41779 -3.2665071 3.9037604 1.5523432 -1.2515315 0.24333885 -2.6247005 -5.3602405 0.52010417 -7.4499874 -0.007999808 5.4075785 0.41500032 -1.1582023 -2.101571 5.5439906 8.327857 -2.8343873 -4.839874 0.18941122 2.1349797 -0.8164624 -0.14589548 -1.5320163 -0.30084407 1.0839669 0.78861564 -0.91595185 -0.047460556 -2.4333992 -3.8909292 1.7782114 0.9114177 -4.3439713 0.595855 0.0837558 2.4885354 2.7349758 -2.0439045 -2.0631468 -0.26499653 0.93277603 -1.1505998 1.2291528 -2.965834 0.9116324 -1.939204 -2.7617378 2.2346942 -1.4060751 1.3897636 -1.0856508 -0.73780537 -0.9449514 1.6881975 0.06932819 -2.3318098 2.568564 3.2519126 7.385373 -5.2260027 1.4334053 1.599545 1.4388103 -1.2074971 -7.7190104 -3.4456851 -4.8272653 5.5465684 3.7447252 -0.95848805 5.0083857 -0.08377884 3.3142076 -0.7167141 3.7540703 0.47785452 6.998865 -5.479127 -0.51701754 -6.5649657 -0.513401 2.603086 0.5540682 4.9017305	(S)-metalaxyl is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the less active S-enantiomer of metalaxyl. It is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate and a L-alanine derivative. It is an enantiomer of a metalaxyl-M.
11988283	7.8085213 12.525677 0.26406914 -0.39620456 1.5750105 -12.313193 1.2086322 10.827155 9.669239 3.2954814 8.454345 -6.429281 -2.7092228 11.322958 1.0311649 -5.0293655 3.4454818 0.53169346 -17.22549 8.578381 -9.668447 -11.220438 -10.353575 -3.3843107 -9.396194 0.98174095 -1.1607697 8.845064 -3.9983635 -7.9406776 -2.4395764 -0.96808594 2.7621927 6.5191965 11.697057 3.7766666 3.0723982 7.734048 -4.124029 -1.8669047 -6.215869 4.02273 0.50988746 -6.736363 -7.016857 3.3736773 5.5224876 -0.7486298 -0.31427503 -1.5667233 13.278404 -5.769074 6.675099 5.558441 9.007907 -5.666117 -2.5127428 -5.006582 -9.655932 -3.4455643 3.6537457 -2.062705 2.7525249 5.8750477 -1.7039833 1.0997745 2.5382981 3.2794275 5.4930997 -3.4504607 2.297351 4.384295 -10.332672 2.3684683 -0.3304346 -1.4041802 -12.275658 6.0305486 5.038156 3.3795133 -2.8500128 -9.145894 0.658535 0.6282913 -3.5305123 -1.5704323 10.956005 4.9542136 7.8131175 -5.012231 -2.7156103 1.0726502 2.6107016 -0.25458187 -7.877232 3.1217563 10.366666 -1.7048916 4.096289 -0.9564748 4.5875387 2.0649743 -10.286632 -1.8755591 1.4713417 -2.1150007 1.8514826 -5.554439 3.722005 10.191825 -9.333965 -3.0680745 -0.749248 0.1329875 12.561817 0.64425564 -0.581125 -4.163894 8.473281 4.0495887 11.419013 -1.0556791 -17.980772 -1.561425 6.88299 -14.13588 14.322076 8.2006645 0.9005714 10.395538 5.3742156 1.9440296 -12.831235 9.053823 15.967211 2.2560544 13.175156 1.2074848 11.129564 11.288095 2.2274485 -2.9322298 -2.136332 6.4959364 15.839115 -6.526067 -0.41645122 16.653128 -8.710652 0.83154464 8.503277 4.5368567 -17.695179 -4.1886134 0.059788324 3.6920178 11.402622 10.79958 7.7439957 -4.326482 -6.71406 1.9653221 -16.300905 -2.4130688 3.372512 -9.27975 14.68824 4.985847 -12.200057 -2.5437984 6.30622 6.8454995 7.6112056 -5.513296 -1.9419556 -4.502136 13.188716 6.7686467 9.253034 3.0573182 -3.5030036 2.9924767 -4.341138 -2.1441653 2.0611465 -3.5751388 0.6553887 -1.6177568 1.4894428 -2.4471269 5.6786704 8.543224 1.8401549 -0.74006426 -6.7313147 3.566917 2.6008735 -4.185266 -6.559192 0.92469645 -6.8553095 -6.473569 6.163081 9.829901 6.6850224 5.4321218 0.45170063 -2.7278392 7.1200533 9.113806 2.5319567 -0.05762118 -4.0689287 3.8133593 -3.7130322 1.993016 1.3545814 4.062275 6.345114 -1.9487544 -4.7051 -7.286089 -4.7438054 2.463289 -5.8423758 -9.678033 -2.1571195 -3.9131722 0.32347214 -4.266946 -0.19083865 7.1773424 1.3696507 0.4328101 -2.5782142 -2.4529724 9.06834 -3.565011 -1.7117809 -3.7601542 3.5176666 -4.7747498 -3.6168797 -4.2904124 7.589211 -1.3665973 2.465765 0.05909242 0.40395787 -1.280569 4.3627887 3.8917556 2.7403429 0.22461462 0.55883884 6.218146 -0.23141766 -10.592218 -3.0635374 -1.1020199 -0.5445888 -1.5353796 -1.5715338 -0.40633553 1.6759273 -3.9186194 -0.13270856 -0.6147959 1.7239045 -1.9255983 2.087854 4.5329285 6.435786 -5.085466 11.72983 4.9924364 3.6765516 -9.721725 0.594633 2.9513388 3.9490733 -8.361213 -7.934667 0.4089096 5.4758697 -9.291446 -1.3751179 -4.9574857 3.8935037 -0.6416817 3.2216878 -1.9304874 10.490116 -5.9022093 2.0994456 -6.7671375 -6.176992 3.4418633 2.484641 6.3626175	DTTP(4-) is a 2'-deoxyribonucleoside 5'-triphosphate(4-) obtained by deprotonation of the triphosphate OH groups of dTTP; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dTTP(3-).
50993752	-2.6805131 2.675051 -2.5603871 -4.188619 0.78031343 -7.371345 -5.727263 3.4332778 -0.7628691 1.2535218 5.7734528 -8.809787 2.076661 12.256977 6.5187016 -0.37009913 5.5762954 1.7884086 -10.539906 4.1684794 -2.7415235 -6.6645665 -1.8581457 -6.9037604 1.9147944 -0.89110076 -0.8233789 8.544782 -3.2000003 -1.895956 0.19671866 -2.481618 4.0177546 3.609654 0.09460439 4.256041 0.81797945 1.9734535 0.45090708 -2.6002455 -3.048428 0.6287406 2.2049327 -6.134798 0.98631066 -3.161851 8.666721 -4.11002 1.1412752 7.193075 6.836948 -0.2744506 2.9216545 4.4956803 -2.8041604 2.0648835 -6.8470645 -4.1734138 -2.1453335 -0.78215474 -3.8428943 -3.730839 -2.9841373 2.1166832 0.6378163 -0.46990824 1.2812462 1.5185081 -2.74349 5.7769833 3.7619586 -0.52031344 0.2256839 0.6842986 -2.6282601 -4.7433796 -6.40886 11.64004 8.670926 7.3110504 1.67449 -4.2675014 1.6707494 0.5726209 0.2252501 -1.5261438 2.1540704 -3.102942 12.185923 -5.3246174 -1.9157556 -6.609533 -1.1866647 -1.4609631 -0.23870757 1.3673542 1.5800967 1.164638 -6.7845163 0.68085486 0.71560335 -7.775243 -9.404907 -3.184658 6.5936995 1.3995893 -0.820738 -4.2099338 1.989809 -0.7563592 -4.730642 -2.5031545 -2.4627223 -1.183371 8.046756 -4.4659395 1.5129969 -2.859363 3.3846402 8.046413 3.3409386 -0.09410499 -6.550162 -2.360965 8.598124 -7.750082 5.013774 7.189602 -2.2897806 1.6320567 3.3422358 1.3247765 -7.9884458 -2.4090579 11.652944 6.381302 -0.95336646 -3.0708432 5.6294885 6.966741 -3.5810742 -1.0010517 -1.4151984 4.718304 9.106805 -7.4712715 -1.8003104 0.25214514 -7.4048853 0.8078151 9.181076 -3.8534617 -15.32056 2.0868943 -3.4563692 2.6832917 6.9558907 1.376962 -1.2294792 -7.7349253 -2.5799725 0.9038702 -2.0509057 -4.072011 7.024348 -3.4880571 12.029392 2.5918715 -1.1847029 -5.3879523 -1.2505405 1.0803366 8.263603 -2.5907505 1.0434551 -2.165969 3.8475587 1.0861588 -4.649963 4.7093105 4.3197856 -1.636008 -9.946725 -4.5220904 4.0171623 -2.0651915 -5.412114 4.2054987 -0.7561299 2.5669627 6.99677 -0.4605477 0.81722915 0.25798368 -7.559304 -0.96960485 4.388709 -1.7877657 -1.0926472 -2.1943436 1.3148184 -9.861136 2.0231428 2.880149 -1.0767896 -0.08011242 -0.5868496 -2.874892 5.706662 2.8098245 0.30048552 6.9596233 1.3962289 -1.1127031 3.7451036 0.91247153 -2.0959969 3.186077 -0.93952066 -3.184378 2.6605375 -9.061476 -5.8679852 -1.8892323 -6.7367716 -1.9484812 7.5937147 -3.9566267 0.13393272 -6.5131326 3.486868 7.868006 4.5698805 -3.058568 -3.0968225 0.9087205 -2.6169274 1.6195638 1.5157673 -2.6582701 -0.31554103 -7.1481028 -6.2836967 1.071846 2.019128 -3.7842884 3.7754529 -0.20515168 -2.9307594 1.0175374 3.2774916 7.623435 2.2784631 1.5783329 -3.789499 -0.83644754 3.8515244 -6.023876 0.5978976 -6.915725 -0.19013503 -6.477663 -6.2156687 4.386558 -9.265303 -0.5716233 -0.6083691 1.7262033 0.93117833 5.4108877 2.406526 -2.1497862 -0.44569644 12.311205 9.925118 -3.5991135 3.6662145 5.799092 0.6574303 -1.7582188 -9.775007 -7.402521 -5.031598 6.669433 6.912021 -5.707492 2.295683 -0.42175892 7.8827076 1.165298 0.7063235 2.0078852 7.226926 -0.7861037 3.0378287 -6.400926 4.5329065 -3.826014 1.1757116 4.8899016	Eutypoid E is a butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 3,4-dihydroxybenzyl group at position 4. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.
11527067	1.9539304 11.903688 -3.5347133 -5.6452365 -5.754335 -11.697429 -12.597322 4.5379624 -0.40071747 10.475279 13.530954 -7.4426146 0.8608167 12.37719 8.90906 -3.7498462 12.908943 0.31231147 -17.674002 7.679911 -4.5597057 -13.800058 -7.6692867 -2.96734 -6.842744 -2.38919 -1.8428822 15.826545 -1.779129 -13.092193 -0.7776726 -3.9326026 0.93570495 7.387754 8.426313 3.929938 4.5489326 8.075309 -1.951747 -1.19222 -7.762774 9.474809 12.255873 -8.841118 -3.6091452 -6.257187 6.137377 -3.8191566 -4.3727574 4.600899 14.641645 -6.0961876 8.006831 1.9375418 1.5831475 5.580074 -8.005693 -0.58112144 -6.016406 0.27365363 8.761877 -5.8911333 -4.2020574 13.666005 -5.75597 1.7525674 4.0010653 3.457568 1.0036536 -0.68590456 -6.458986 4.3731933 -11.073742 2.3182843 1.1760402 -0.7379071 -9.154898 14.106026 6.1211143 13.362998 -0.5577201 -3.2220871 3.225388 8.781304 -2.9170527 -8.793055 3.2829444 -7.684258 16.779346 -4.259565 -0.4550005 -6.504577 -1.4558804 2.4620605 -2.604081 3.984473 1.6388791 3.4218426 -11.644209 -5.812541 -1.8661915 -11.029162 -9.719018 -4.311637 9.129569 4.3630996 -0.88076746 -15.023223 -1.7083447 6.516689 -6.3590364 -1.546333 -3.9319646 -4.7736483 13.259806 -5.252049 2.41208 2.61244 5.7782583 10.153345 2.1924098 -1.4020841 -5.433085 -0.7230577 14.072515 -16.40694 12.811345 7.814062 -0.39252904 8.069324 6.0280895 3.262545 -13.273876 4.630397 14.278873 8.115514 -1.5701951 -5.633179 7.8593855 13.196512 -1.4271493 1.2126483 -1.7082951 3.3766706 10.962983 -14.577275 -7.0127897 4.25555 -10.405794 -1.1904994 6.405054 -6.5539536 -17.633862 3.912526 2.109424 0.31172678 6.017838 2.8957326 7.6119184 -11.877843 -4.8037605 2.5393057 -4.2614923 -4.7069063 -0.9188691 -3.2391622 20.473875 7.9077687 -14.682907 -6.8873067 1.8550622 5.748606 6.6381197 2.8353074 -0.17607376 -5.383303 3.4637318 4.778874 -5.876807 1.2394685 2.9190125 0.32627198 -15.750375 -4.245604 5.381068 0.013921414 -17.245773 7.238959 -2.0980442 0.9208803 15.202646 1.4902152 0.99518824 -4.67541 1.6605428 -3.5622597 14.638118 -1.180499 0.39095598 2.7420578 1.2050458 -9.680276 4.113504 11.643026 2.5828967 5.5131693 8.718054 -1.7685629 12.267242 9.142718 1.0335205 7.0029006 1.2327006 -6.2713075 7.3913035 1.2785994 -3.3528948 2.495612 1.3687831 0.3372423 7.676982 -11.481658 -9.521532 -3.8397427 -6.8251963 -3.882653 4.0486183 0.030799598 6.1058865 0.7015077 3.9151437 11.423794 5.1714745 -5.600308 -1.3055308 3.0087588 -1.9787633 -0.67516434 -3.3694599 -9.49297 -4.0406837 -3.305992 -9.715584 3.456326 -5.738013 -7.148699 2.0733995 3.735733 -10.386138 -4.0884905 5.012718 6.9731636 1.8945462 -1.6558428 -3.9660604 6.504095 5.5264606 -4.863095 2.6502292 -4.641957 -7.858593 -1.7948023 -9.761467 1.6296282 -9.143138 -6.140509 -1.1648403 0.31507298 4.198767 0.76585746 3.8921318 -5.020711 0.25244603 16.39265 12.9529 -7.079196 1.3989747 8.6455 -2.793373 -3.5765615 -15.98077 -7.966491 -5.620261 11.095314 4.3670855 -5.930269 -2.4214404 -0.62768734 7.4490557 3.1666684 6.9288187 1.4579595 15.34757 1.3470103 -1.2931967 -12.45581 5.065748 -2.4208002 2.379425 11.503267	Scutebarbatine C is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, a benzoate ester, a butenolide, a pyridine alkaloid and a member of octahydronaphthalenes.
443211	3.221189 13.350167 -2.3347523 1.218106 0.46225083 -15.88467 1.9899896 7.976248 13.38242 2.8130622 4.0097337 -7.1648784 -4.318621 16.405355 2.3958893 -1.7244879 8.123783 -1.5796115 -25.51507 12.471503 -8.337438 -14.812915 -11.230603 -3.4925187 -10.197529 0.10962053 -0.6790459 10.722468 -1.4558533 -8.454655 0.36523992 0.597916 5.015267 9.353858 16.20126 3.0421896 1.3641088 8.088759 -3.9011476 -3.9658265 -6.4250364 6.857003 -0.51956475 -6.386859 -7.86176 0.25432515 3.7078562 1.7034824 1.8814734 7.5819445 11.614785 -5.734648 7.271901 5.1961484 10.775821 -3.7384088 -4.538325 -1.429047 -8.495927 -2.9957676 2.9262 -2.9458609 3.5597155 9.237809 -6.300381 0.60727674 2.5391388 7.3720794 4.2391896 -3.7642457 1.943343 5.026536 -12.881076 4.5815473 1.2324419 -3.0656917 -15.06414 11.251066 5.2007294 5.913701 -6.0837717 -8.695466 1.8900985 3.4748566 -2.0085084 -2.6836936 11.546359 2.1121194 9.692376 -8.571773 -3.268564 0.055794135 3.0979934 1.9198613 -6.484756 1.1794621 10.184583 -0.41380095 3.497061 -3.0561109 5.412597 -0.3773242 -14.236382 -1.8195763 8.774167 0.37078658 2.0261214 -3.7343414 1.3319201 9.653655 -9.934441 -1.1422385 0.20035237 -1.373237 13.807889 -5.1779656 -0.90800226 -0.6279013 10.398501 6.2978578 9.863426 0.57905316 -18.688326 -3.856269 8.544604 -16.843603 18.528584 7.6695957 -5.254319 11.678271 5.4122868 3.9565406 -16.071583 13.464196 23.761185 2.7151027 12.728894 1.4759566 13.427547 17.537622 -0.3649759 -3.1210408 -1.4602077 6.5562744 20.185446 -5.995669 -5.1874332 18.34836 -13.315405 0.82589537 11.337368 3.4766736 -21.513178 0.10296044 -2.673586 4.0393696 17.483658 10.810563 11.9386 -8.303717 -11.178671 1.2430063 -18.81548 -1.0418841 3.816837 -8.095957 24.463047 7.70363 -11.983044 -4.6674104 7.220284 8.537641 10.021317 -4.581899 -2.2298532 -3.977867 14.547521 8.580991 4.9235826 6.444793 -5.9939294 1.216793 -7.2484283 -1.1256453 5.264331 -5.009954 1.0193688 -3.6367962 1.6316354 -4.3563776 7.697117 6.878751 3.6963303 -0.40404138 -2.4731584 7.2212048 2.3639822 -4.4179993 -4.7737794 1.9486368 -3.6476085 -6.9773574 6.8005176 11.470817 7.2682962 5.275731 0.07375339 -4.858942 5.067984 8.900108 5.868161 1.5442743 -4.732128 2.9879003 -2.8534975 5.748173 0.61531883 5.1123724 3.996283 -5.1536016 -5.1975026 -9.90001 -3.9730544 5.1258354 -6.274473 -11.038103 -6.3028364 -2.5094585 2.9156442 -4.4127426 1.6582603 6.246926 2.3507304 2.2509804 -5.9690447 -1.7159443 10.278705 -1.6787527 -5.7181215 -5.930735 -0.50184 -6.0496993 -5.6989737 -1.7705622 7.88806 -1.8828423 2.3378425 -3.7060509 -1.1454178 -3.5509849 6.3060675 5.2570868 -0.70565045 3.4975395 1.8227186 8.480593 0.49619174 -14.484215 -4.3236966 2.0658748 -5.7486725 -3.1014194 -4.256962 0.8932826 -0.53223145 -4.0031333 4.3162293 -0.15200096 2.9190679 -0.718421 3.5022597 2.3544164 3.4073787 -4.8313456 13.535086 7.747264 1.3269628 -8.44841 1.9835728 3.1401048 0.5250397 -7.9756975 -4.560316 2.9942877 5.9821496 -12.280642 -4.5207925 -4.9474735 9.072465 0.81623286 -1.0312124 -8.2123165 16.381485 -5.41679 0.66159797 -11.558718 -3.761949 -0.28645304 2.491594 6.0959797	DTDP-4-dehydro-beta-L-rhamnose is a dTDP-sugar having 4-dehydro-beta-L-rhamnose as the sugar component. It is an intermediate in dTDP-rhamnose biosynthesis. It is a conjugate acid of a dTDP-4-dehydro-beta-L-rhamnose(2-).
54675856	2.2027116 2.7921941 0.860667 -3.5798182 -4.481399 -5.7711945 -2.1421015 1.0603988 -3.5828106 3.3492963 5.214144 -3.8642302 3.127498 0.25598872 0.44558415 -3.3082006 1.928062 -0.6898545 -5.6272182 2.6179214 -2.7852094 -3.977516 -1.3167511 -5.1415176 -3.9494019 -0.08067852 3.5792344 6.904623 -2.4246106 -4.754037 -2.001068 -2.0329258 -0.9729577 3.4820898 5.865974 3.6098886 0.92062706 1.0903214 1.02154 4.760807 -0.32265776 0.01553008 0.45551908 -1.374916 -2.3511333 1.7693858 0.67098325 -0.5825093 -1.5613887 -0.22696173 5.317583 1.1625543 0.53581196 2.8263574 1.2634916 0.93616134 -0.080418475 0.25210357 0.61989975 -1.7199758 1.0682124 -2.5412111 -0.020680748 3.7470288 -2.722593 2.5578759 3.2107837 1.7541453 2.4749622 -2.4884946 3.6201205 3.424599 -6.1707206 -2.098811 -3.3002176 -2.0075874 -5.2107816 1.8384938 1.5794132 4.0197263 -2.2961514 -1.1981652 -1.2810755 3.812114 1.8665537 -2.6079154 -3.6230636 0.47615793 2.6789527 -0.017252084 -0.5302081 -0.020749822 0.91373706 2.484041 -1.6626425 1.8653004 0.7520023 -0.87809956 -3.466971 -0.0747945 2.7000527 -2.4898193 -2.3618972 -1.8655483 -1.6102217 0.22464162 -2.7870133 -0.4499424 0.07094504 1.7678984 -0.13655892 -1.561528 -4.9737763 -2.5201926 0.32922497 -0.61721927 -0.6058218 3.578544 1.6563865 3.82456 2.751493 -1.6453698 2.0860786 -0.43803936 0.8869409 -4.429221 5.0486746 4.5171647 -1.3646268 1.1076611 2.8043594 -1.221517 -5.6693153 2.1732993 2.6914659 -0.051210016 -0.72641385 -0.6016202 7.2297044 2.012893 -0.7405326 0.19785222 -1.0826952 2.8451586 4.0614834 -8.451791 -2.6862721 2.3119595 -0.25806773 -0.7081539 -2.241653 -1.433327 -4.2321086 1.638666 3.3205028 -1.8662392 0.77455175 2.4068348 3.5632195 -1.6091073 -4.6033587 2.9212563 1.5005991 -2.944772 0.26816434 -2.1660097 4.097122 4.682028 -2.770414 -0.113219626 -1.2649031 4.926715 0.2973804 2.304966 -1.3205848 -0.82389003 4.188556 3.543008 -1.2650093 -3.3831692 3.5091996 -1.3496517 -4.7704043 0.2762437 0.8007329 0.31137183 -5.219596 1.6186374 -0.3192081 1.7895212 3.6449254 4.5674515 2.7404113 -2.1038058 0.81418884 1.4857271 5.65018 -0.15964875 2.1361444 0.6746754 -1.4162811 1.1133693 0.5880551 3.270036 -1.9579659 -1.5175134 3.401519 -1.6767676 3.5590274 0.29079664 0.13812721 0.5533045 1.0401169 -1.2162231 3.8471818 -0.9872862 -1.2996976 -2.725071 2.9052474 1.2564217 0.029758804 3.0305324 -3.9777803 1.9720378 -4.9261847 2.0290205 -1.236793 2.1877718 -1.4202497 2.6826918 1.6131028 3.652684 -1.4452899 -1.8425689 1.977231 -1.5145171 0.53512496 -2.8659945 -2.8931358 -3.3638132 -1.103035 1.473736 -0.4859435 -1.2505486 0.60521907 0.04849747 -1.8522075 1.3550186 -2.9599688 0.2917668 3.3368692 1.4673301 -0.8065058 0.96264863 -0.6400036 -1.30175 2.916427 0.006515691 0.100209504 -1.2422163 1.0166276 -3.0564523 -1.4950857 -1.2138377 -1.4440002 2.706744 3.9523592 0.65157497 2.1201746 -1.9324975 -1.243701 -0.98268837 2.0110137 3.6393085 0.38336378 1.0121897 0.73137105 2.1944244 -0.9280604 -1.0347362 -4.9458065 3.8010702 -0.8451425 0.17597842 0.9853957 0.67994773 -0.26283553 0.23748209 1.5987091 2.2142148 5.409174 0.99182314 1.0834311 -2.2734978 -1.7308347 -2.6795115 -1.183813 1.1321716 3.5249393 1.9193345	(2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoate is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy group of (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 6-oxo monocarboxylic acid anion. It is a conjugate base of a (2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoic acid.
21145148	0.8965757 8.7900505 2.7942996 -3.3202243 -2.3544457 -9.119184 -3.3743203 3.5508218 0.06781182 2.078998 5.9963455 -5.86134 -3.2630131 3.0570502 -0.031678505 -1.1380316 -1.135799 -1.2854972 -10.415819 3.9862168 -7.679199 -6.431916 -3.8965425 -4.387745 -4.5688696 3.3162675 1.0390874 3.2119462 -2.6527786 -6.881129 0.311749 -3.9031174 -2.0058126 4.0530853 6.3674946 4.0870986 -1.1198499 5.3074327 -3.8325865 1.4080851 -5.065338 -1.0186797 -2.1595101 -3.3596501 -3.7806735 2.7596424 1.6358056 2.6870432 -2.6077309 3.9019039 6.9860787 0.30656755 3.7503297 2.3299353 4.986344 -0.7931376 2.5613863 2.192973 -4.0699086 -3.3585086 1.3306501 -6.0305667 5.0501056 5.272794 -0.0743722 -0.08826302 4.126862 -0.48510152 -0.79440105 0.042152468 1.1184055 5.068643 -4.54296 0.8570937 -3.2856748 0.37984174 -4.9804087 2.1631944 1.3347423 2.3382401 -2.7788773 -4.539083 -0.15596068 0.4506517 1.481421 -3.9136996 6.2751975 4.6763453 7.147429 0.35634935 -1.1884056 -3.4752924 0.57058537 -0.5651719 0.518841 5.0104613 3.1189437 1.161588 -0.55528164 1.054475 5.2863336 1.8194374 -4.3693576 -4.2306757 -1.1382416 -4.411977 -2.9008918 3.905577 1.6049068 1.6651123 -3.4214866 -4.4915576 -3.3682008 -0.7390587 5.672311 -0.580575 -3.954708 0.27946678 3.8504114 3.1864092 4.889141 2.3905241 -9.619487 0.74380183 2.0661187 -3.8166344 5.646507 8.186397 -2.19967 3.0151742 3.0324767 3.077531 -4.774996 3.3298645 7.236367 -1.2913866 1.2069058 -0.95486057 9.438499 0.64014775 -2.2888162 -1.2549771 -0.3662076 4.030816 8.066786 -7.3123617 0.50895005 5.8706355 -2.5287006 1.4840564 2.6563127 1.1406816 -8.691244 0.1792266 1.8215188 2.465735 5.0015755 6.253177 6.6711016 -1.8865997 -4.0999174 1.0047474 -3.4638598 -3.41239 2.7519524 -0.6786607 7.808916 -1.0205855 -3.3220215 3.732366 2.1364918 6.9760575 2.7742662 -3.6922948 -3.5859735 0.2532798 9.032025 6.889722 0.3665075 -6.159043 -3.3219213 -0.39092845 -5.592212 1.3262573 1.7580768 -0.7297214 2.14089 -0.36174077 4.2688427 2.7283363 2.2621248 6.305363 0.747911 -0.93488127 -0.13945659 1.9345781 2.5265698 1.317928 -2.5976095 -1.7690527 -2.7288342 1.1925699 4.4308047 3.522354 4.698 0.70069665 -1.9647636 0.5415318 3.2986598 2.215923 3.8225877 -1.845388 -1.1596801 1.4559486 -2.957403 2.4244206 -1.4204113 2.170333 6.7734427 -1.8666091 -2.387225 -0.7288296 0.15585433 3.7773232 -5.1278353 -2.8865216 -2.1472456 1.9565877 -3.6401834 2.9347422 0.0029815733 3.5424964 -1.1486715 0.5638648 3.1704996 -4.8253407 3.949577 -0.8887143 -3.817909 -2.83797 0.8751897 -0.59098977 1.6295322 -3.4479656 8.692198 1.9881034 -3.0016456 -0.57373405 0.44018576 2.4237163 3.9796126 1.6979924 1.1057184 3.3447418 0.7810358 -1.2408286 1.2996049 -4.0692034 -1.8964616 2.1528735 2.741978 -1.8783718 1.003941 -1.3524511 2.0876799 0.2894613 1.6363798 -0.26106033 4.585872 -4.210236 2.4807656 0.75938064 -2.1870065 -2.946643 8.206969 7.5868587 -0.57364315 -6.6175194 1.4808362 2.1233153 1.7908021 -0.9982642 -1.3834739 0.96133024 8.034537 -2.4210188 -1.615089 -0.059271477 4.7165794 1.8780411 4.078101 -0.41755646 6.528471 -7.0875587 0.017912593 -5.3149195 -4.9447074 2.0841646 3.6772983 3.7824445	Galactitol 1-phosphate(2-) is dianion of D-galactitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a galactitol 1-phosphate.
447277	2.3747332 7.6095138 -2.1592484 -6.692486 -2.4989727 -6.837325 -0.7894093 7.0310955 -0.81624967 8.7057905 8.909101 -5.594542 5.0767703 5.4856286 4.05365 -6.446049 5.4621687 0.8907641 -15.646032 -1.668806 -1.5594823 -7.717696 -7.5471697 -8.491118 -6.957378 -1.3520843 1.8980305 16.429604 -5.3144865 -6.1731296 -2.232619 1.1951382 3.1181102 3.0176268 12.108487 5.2003818 1.308306 6.56235 -0.14328395 -2.2766135 3.0891738 -0.42320406 -2.0551727 -9.449231 -10.665443 3.6231322 2.2493699 0.73252714 -0.9663728 3.852506 10.379318 -4.7094464 8.754769 9.782708 8.567303 -4.0348597 -3.8250155 -3.1657526 -4.4383016 -8.972207 5.5039954 -6.8526263 3.991465 13.997974 -4.912899 4.2199173 2.7431195 -4.021103 9.748043 0.57816076 5.003584 6.106591 -14.951828 4.5047207 -1.6421828 1.6850995 -9.818756 4.5863 3.866413 -4.2875166 -5.768544 -1.2738863 -3.5698848 3.0715098 0.12718886 -0.21704726 4.9061737 -1.7440108 8.435239 -3.2885 -2.350354 2.2003715 10.153907 0.98076653 -2.2777376 0.17257892 9.854234 -1.6384137 6.72178 -1.7837572 6.8905783 1.6276729 -9.3113 -4.92319 -5.4919257 2.8131478 -0.26192123 -1.9933856 7.2886944 7.752492 -6.464047 0.69821244 -10.637867 -1.4461185 0.31358203 -3.8961344 -4.9119296 2.279014 6.36381 11.063198 10.275427 2.309119 1.4479156 4.7789145 2.5986881 -16.0963 11.914259 10.924202 -2.2608404 11.164228 6.4297824 -0.055613786 -12.0063095 8.345038 13.20649 -2.4467003 3.454622 3.8852506 20.382603 10.730059 -5.9893603 -0.12065245 -2.7082715 8.26907 9.674566 -23.887814 -2.7514873 8.277566 -15.993047 3.7123349 -1.6431136 0.4633596 -18.456564 5.8302937 3.388452 0.7063061 9.33076 15.326397 17.610634 -7.480225 -14.202242 3.9481347 -7.7260675 -8.083393 3.196483 -2.7844894 6.7231846 9.340227 -9.18885 1.2537324 6.694795 12.886604 1.4437214 2.1117337 -6.9558287 -4.561087 15.785096 9.377421 -2.5643172 -4.380315 -1.5795537 -0.081470944 -8.465724 -1.2552433 9.815411 3.2074316 -2.2318888 -1.0975447 0.32868347 0.13659772 2.1537585 14.5309925 6.3115215 -4.90852 0.5820496 3.7589808 8.754809 -0.6102489 -1.1975281 3.976021 -4.212024 -0.9565828 7.7565827 7.425494 1.3142729 -0.305808 1.801945 -3.4069786 4.5301247 4.356035 -4.834004 3.348013 -0.7207702 -8.042699 3.24735 -1.1434153 2.3285303 1.3893718 11.676473 -1.3032619 -3.0388975 7.098664 -6.661598 6.1177325 -11.553096 2.8663316 -5.156814 3.3892431 -0.6943456 1.904599 1.2628057 4.637826 -4.9703016 -5.0271745 1.5754482 0.15537733 5.7252016 -6.922542 -6.139079 -8.939943 -0.62044805 4.669266 0.6399521 -4.909618 1.2347014 2.6170354 -1.8241577 -1.2375836 -1.9503565 6.6874332 3.3219557 -0.26849088 1.3450537 1.3731785 2.018918 -1.3735579 3.5621881 -9.088922 -3.4307048 -1.3818624 -2.8669333 -10.244288 -4.3726134 -0.9111217 2.4716105 4.9620223 5.286603 2.5383687 4.0427904 -4.019725 -4.353846 -0.5301144 6.125168 -1.0382924 3.82752 9.347355 -2.114505 -3.6726258 3.966107 1.1127015 -7.224582 6.4890523 -9.126964 -2.2235978 6.317047 -4.92949 0.21588734 -2.619394 10.078079 5.6384706 8.344776 0.15383127 5.855193 0.92141336 -0.22011629 -6.7791495 -1.1467831 5.857537 4.5431914 4.275967	2-trans,6-trans,10-trans-geranylgeranyl diphosphate is the all-trans-isomer of geranylgeranyl diphosphate. It has a role as a mouse metabolite. It is a conjugate acid of a 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-).
126456547	1.6400781 13.437272 -9.200079 -5.471439 -10.708237 -1.5590714 -7.1069694 8.090409 -1.755538 0.76340216 6.700828 -12.508417 12.661279 30.700762 2.5628207 -8.400243 16.737139 1.5323904 -21.209576 6.2373347 -4.971716 -6.956062 -2.458337 -15.083151 -8.410795 -3.3271835 4.147093 16.045671 -9.474676 -7.016865 -6.01379 -1.7906902 7.416877 12.8462925 10.710715 16.247488 3.6214695 9.777677 -0.66242886 3.346127 3.4147491 -6.6190095 -0.12742987 -15.817154 -6.7505665 0.07914242 5.696347 -2.8296547 1.918075 1.9916092 10.956695 -3.840643 7.3573084 16.579803 1.2976493 -0.8075838 -3.2604287 -9.414419 -3.931456 0.61882216 -0.9616778 -1.1436759 -5.181305 13.614052 -3.586415 4.385466 -0.6566942 11.260804 6.038394 -7.377742 12.516294 6.4830575 -14.191995 -9.380844 -4.2814894 -3.455334 -14.499687 15.464721 20.824377 19.205322 1.9078431 -11.778508 8.258876 12.122278 -1.2793124 -0.39764655 -1.0159767 0.10721299 9.135866 -10.225949 -11.630736 5.3323584 9.169602 0.19684438 -6.01108 7.721689 3.0487921 -0.42715248 -6.0600495 2.3487504 5.659697 -16.882332 -17.545275 -8.736572 -0.84879583 2.3835769 6.511757 -4.993407 4.1492534 0.11957133 -3.4152622 -2.302388 -16.79512 -10.516312 0.40106654 -5.1878366 3.4039373 -2.4524887 4.687716 16.053238 11.012361 -2.7114115 -11.562657 -8.717283 10.938157 -17.607105 15.797668 -1.1045225 -0.8232381 7.571681 12.61992 -10.223279 -19.144611 -1.126289 21.70204 1.1108704 1.9004153 -1.6954101 22.069944 18.380949 -5.680422 -6.7127934 -3.1006021 13.3955555 13.221014 -12.6972 -5.2223744 8.735126 -13.464974 2.166429 3.0685167 -1.3534836 -39.834526 3.414611 0.1370429 -7.8343 10.094077 11.496505 9.4753685 -15.229626 -8.022198 12.035393 -6.4264607 -8.768083 9.586384 -4.4857635 7.103105 13.2256565 0.5985578 0.17771642 -6.533435 3.5447373 7.3236647 -5.8955135 2.2914646 -2.402519 13.731652 2.8030305 4.916582 7.355512 9.638152 -6.7446437 -6.92988 -7.8915243 11.720998 -13.384747 -21.596672 7.7477527 6.7203074 0.31281966 21.34376 13.513745 -0.21592034 -6.758683 -6.2732067 4.460833 7.7674975 -8.0206995 4.1482315 -1.9257638 -4.3494954 -8.837256 6.7416186 4.996271 -6.9006805 1.8289752 2.3062522 -11.933069 13.967191 1.8729409 2.262024 19.925741 11.488011 -1.2687485 15.270614 -5.593635 4.8116574 1.3204031 5.945374 -0.21036717 -1.0103514 -5.7597985 -13.387967 5.2406306 -22.643202 -1.5327973 10.090847 -11.656283 1.710398 -10.974278 2.4713821 9.773084 6.3670697 -13.732593 4.108334 -2.816008 7.8868537 -3.1262345 3.836977 -1.4481251 5.9408035 -9.307667 -5.525377 -7.0274043 -1.1314961 -3.5187693 5.75797 4.6656456 -1.7100376 5.490058 10.450477 6.7240725 0.9622263 2.4463813 -1.4217589 -2.3103857 16.394413 -10.157466 -1.5306295 -14.448892 2.8779943 -12.302637 -12.717181 0.13561845 -18.934998 10.310339 7.897943 -1.435441 2.609851 2.9419963 -3.5124931 2.3919895 10.58623 13.72104 -0.8402597 -5.135657 6.431329 16.205194 1.7864028 -11.020681 -22.317284 -3.8868759 -12.083191 5.5077987 6.6663938 -6.162466 -1.4951165 0.67367166 13.167206 -4.1782346 3.4985762 2.6349292 13.884222 -3.782441 1.4651914 -3.2849188 4.296761 4.1395254 1.624916 5.710743	Mycobilin b is a linear tetrapyrrole obtained by the enzymic degradation of heme by Mycobacterium tuberculosis enzyme MhuD. It is an arenecarbaldehyde, an aromatic ketone, a dicarboxylic acid and a linear tetrapyrrole. It is a conjugate acid of a mycobilin b(2-).
14458886	5.558388 8.756141 -1.3189464 -4.2584863 -6.788741 -11.964888 -10.392957 -1.6700344 3.0062912 9.466199 10.500455 -7.0732665 -0.6191982 11.441156 3.891162 -1.9000872 16.23123 -2.6119046 -17.672161 6.39535 -0.49169376 -14.714044 -9.04218 -4.04488 -11.370232 0.71801865 2.039923 19.018328 -1.7823817 -8.651105 2.1366692 -1.0134381 -0.53644234 9.751762 14.459765 -0.22509071 -0.88749295 8.447016 -2.154366 -2.2923374 -5.781648 7.1423855 9.829528 -7.951648 -2.044013 -10.674206 1.6908753 -2.4734304 -0.310713 10.505745 11.444298 -8.223741 9.273667 1.901219 7.300572 7.7100863 -7.273207 2.5738428 -5.5225577 -0.80052346 7.0655923 -8.931476 -6.5457587 19.154673 -4.637592 -2.501763 6.325229 8.110486 7.015627 -4.1706676 -5.7348037 5.4032755 -12.075986 1.5771401 2.609183 -4.1437435 -14.267062 16.036743 5.405535 9.257418 -3.8900294 -3.4585955 0.26643297 8.9564905 0.88474166 -5.863172 3.364726 -6.643638 14.826216 -5.3354926 0.7177993 -1.3235782 -0.27464637 3.9682393 -4.832663 3.3396764 5.789147 4.8709087 -2.4221606 -7.35748 4.633073 -15.3536415 -12.371042 -2.6081643 10.449331 8.1539345 -2.7094424 -15.163366 -1.20655 8.396677 -6.0674577 3.6677222 -3.0428953 -5.519758 12.478619 -8.7012415 -0.68119943 -0.3405549 7.632734 10.041811 5.7935977 1.706718 -4.0331774 -4.150104 12.547942 -21.739485 17.281376 3.3645146 -4.319242 11.3593235 2.8359423 1.6044393 -12.307621 12.302734 15.715015 4.8478775 3.6603076 2.0614185 12.392019 15.233093 -5.394186 -1.8244071 -2.2641897 4.2576714 10.979923 -12.477421 -6.858969 9.151607 -12.415859 -1.270981 0.017858088 -0.0024460554 -15.473181 3.6987364 4.9221272 -1.4823159 8.90187 8.706869 12.425019 -11.966454 -14.114944 3.9315283 -3.4426813 -6.9899054 -5.859556 1.356798 20.718037 12.091823 -16.578045 -5.1995554 3.2456572 10.62422 3.533477 4.4178877 -5.996967 -5.076185 5.0717998 13.178961 -1.7781581 3.1974533 -3.5319424 3.0451593 -14.692466 -3.140601 2.2039776 -2.8258975 -9.684782 0.98374796 4.3813615 1.4707226 7.5126853 3.5100229 2.8728626 -3.1074915 4.3178663 -0.09224656 13.83156 -1.5616076 2.8072028 6.1882567 -0.36502743 -1.0259421 4.4566197 15.016783 3.6983275 0.9836748 6.963383 0.21802902 6.3616343 8.452783 0.6375391 -1.1387401 -4.614844 -13.058393 1.4209697 5.2094502 1.2053918 -0.57902074 3.5209658 0.67180693 4.8790803 -9.557879 -6.731754 3.7100053 -6.5996428 -7.3159356 -0.21798941 1.1283748 2.3315663 4.8904624 6.9807277 6.4062862 3.1284704 -2.5000467 -0.36693507 3.649389 3.3539033 -1.0231445 -7.7691326 -10.084244 -3.6376634 0.5691502 -9.54279 1.3567474 -3.5850317 -4.9583926 -1.182556 2.5948832 -6.6886044 -6.574966 3.850652 4.5452957 -6.468774 -2.3579779 2.1038487 9.651699 3.973071 -8.514637 -0.8307262 -0.2506791 -8.387601 -2.9666486 -3.1673067 0.3680561 -5.763105 -2.8248034 -1.0097771 0.9559077 4.6714444 -0.05250846 -0.76268876 -5.828985 2.6098664 9.378981 10.5560255 0.60918605 0.5097334 3.335079 -1.1120318 -0.6416564 -16.907398 -3.1331644 -3.8314009 5.856479 2.072464 -8.14722 -7.7051616 -3.3703299 14.068918 2.3869476 6.2325273 -1.4525863 18.982801 3.3125403 -3.2486725 -17.743235 5.00866 -2.834708 1.391728 11.911126	3-deacetylsalannin is a limonoid that is salannin in which the acetyloxy group at position 6 is replaced by a hydroxy group. It has been isolated from Azadirachta indica. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a tiglic acid and a salannin.
6262	-0.23412931 1.6985017 -1.4653107 -1.6919899 1.2100797 -3.3394887 -0.62253445 2.6521573 -1.4606409 0.6609137 0.6290179 -4.2232375 -0.74786675 -1.0910083 -2.2993252 -0.76929665 -1.1118845 -0.17866889 -4.624423 1.5544118 -2.5847855 -2.7361803 -1.869045 -3.286682 -0.47372407 1.8495883 -0.38337123 0.792881 -1.544748 -2.6498165 0.37233567 -0.8304328 1.3215911 2.5601826 1.6527668 1.6996487 -2.086375 2.694472 0.2777487 3.0142422 -1.0753636 -0.75136846 -1.0573293 -0.20783436 -4.045839 0.7763274 -1.290042 1.7997028 -1.1683053 2.326141 0.6457083 0.69904304 -0.009992167 1.4106555 1.0351261 -0.5690993 1.3763527 -0.34279895 0.086512044 -2.4352412 -1.4380708 -2.071699 3.6742313 3.5396972 -1.7168771 1.8972874 1.3217839 1.3762773 -0.618273 1.2864444 0.97506094 1.8505713 -2.7661254 0.31974545 -1.7344831 -0.39482808 -1.0023375 1.5143684 0.60861343 2.7889013 -3.3451223 -1.2774522 -0.4172215 2.7734535 1.5964829 -1.6427611 0.4159499 2.0342546 3.2471476 -0.2393206 -0.7292351 0.79333436 -0.7563836 1.2890748 -1.0738425 0.42955187 -0.045338742 -0.97284925 -0.40373826 1.7692982 1.7590817 1.8151599 -1.2023782 -1.1745424 -0.8344307 -0.62427384 0.16967472 0.6469844 -0.038023613 1.3292996 -1.5332258 -0.65091026 -2.63258 -0.17238101 0.73783743 -1.4703379 1.3199089 1.3606393 1.7039992 2.7697015 1.1070601 0.92181665 -3.7854173 -0.1554429 -0.2104243 -2.0885744 3.1361606 3.5263093 -0.69440675 0.20945662 4.049052 -0.27616122 -1.1272507 2.1810575 2.9451873 -0.45020062 -0.60274017 0.8299783 5.6192017 -0.27624854 -0.8657564 0.36054695 0.8984047 2.3878553 4.2146835 -4.187995 -2.8438704 4.024714 -3.1289167 1.216133 1.8183365 -0.007822707 -1.9398135 1.0872136 -0.9109592 1.9919305 4.41015 2.6355417 2.701404 -0.4365797 -2.66195 0.05866138 -1.6937058 -2.3236487 0.8388078 -2.3634596 4.577518 1.9136139 -0.8475971 0.42619148 0.08963227 1.8043586 1.0419127 -0.50454605 -0.14158964 -1.1308016 5.7138104 2.2656765 -4.2159004 -5.0035105 1.8803809 -1.2541753 -2.7948623 -0.714124 3.7402904 2.6192093 -0.4889506 -1.0296867 2.2308197 1.728413 3.3383024 3.2442086 0.59132576 -2.039895 -1.6676503 1.4602189 -0.024658367 1.9417275 1.1732608 -1.2148131 -3.178284 -1.2250243 1.1245573 1.0320803 0.59248036 -1.0909137 0.9318355 0.38184062 1.2885653 1.0702592 0.02881076 0.74941444 0.08153231 -0.9890478 0.9896548 0.66955113 -2.3535154 -0.71152705 2.1974924 -0.3194578 -1.055362 1.2121961 -1.5542268 2.2899623 -5.575789 -0.47052932 -3.1218767 0.3013689 -2.6032658 2.1183789 -0.23628706 2.233048 -2.747781 -1.1162688 0.5263339 1.326951 2.852623 -0.11331164 -0.22105426 -0.56203616 -0.080860615 0.00835751 0.36200532 0.87772167 1.0213338 -1.592597 -0.2665205 -0.90008056 -1.2441123 0.88997746 2.7930608 0.72401273 -1.0829155 1.6479311 -0.7154294 0.053778637 2.368645 -4.0429783 0.32118213 0.14071608 0.18290135 -2.4783149 -0.10555227 -0.61245626 2.363579 -0.12966147 2.9109576 0.16386175 2.3820448 -1.1504307 -2.1044283 0.60177183 1.6232443 0.93768644 2.512467 1.107684 -0.8301065 -1.2174844 -0.32288787 -0.8800725 -2.1105611 -2.0548751 0.16778563 -0.46789247 3.4448466 -1.7455143 0.80073714 0.72794664 1.5898379 -0.18457702 4.0989814 -1.2369407 2.419506 -1.2665403 -0.35218853 -3.7260041 0.88722676 0.49044627 1.3588705 2.0752316	L-ornithine is an optically active form of ornithine having L-configuration. It has a role as a hepatoprotective agent, an algal metabolite and a mouse metabolite. It is an ornithine and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a L-ornithinium(1+). It is a conjugate acid of a L-ornithinate. It is an enantiomer of a D-ornithine.
29918994	0.85813504 8.519888 0.36393493 -3.8487897 2.2202315 -7.6346116 -6.670414 7.0204515 2.331911 4.173 6.7096195 -9.612919 -1.961819 8.361975 2.7512665 -1.0015035 -0.65704036 -0.050004136 -12.465838 3.3665876 -8.564167 -2.4791973 -9.00552 -3.5978184 -5.289032 0.6890221 -3.4396517 6.887608 -0.34298784 -6.4504356 2.4945486 0.6634407 1.1611441 2.4929128 7.1924477 1.4143672 1.8992559 4.7281733 0.9588363 -2.955447 -4.318404 -1.093017 -2.2437897 -3.5647418 -6.4207625 0.18962073 4.138503 -1.1214347 0.8834381 1.606324 7.1804566 -2.5742803 3.6264002 3.548885 2.7621946 -3.5138137 1.723896 -4.1400447 -4.104339 -5.2286363 -2.137966 -4.010001 3.7935386 4.108261 -2.8019645 0.34821028 0.8811487 0.071558 0.854412 3.5886443 -0.33982632 0.71618867 -6.619859 -0.06053736 -3.1319668 2.4530005 -4.526839 5.556441 3.6657095 4.287469 -1.0669805 -2.2351255 1.7648021 3.3064473 -2.0009768 0.12403848 5.726177 2.6196702 7.3132935 -5.680751 -2.9575658 -4.169628 2.047936 -2.4271412 -2.5827749 2.1212506 2.3781893 -1.1650012 0.55222774 0.45521665 1.4624263 0.60360384 -4.75783 -0.41958436 -0.4968725 -2.620991 2.9772089 0.06489042 1.1616386 6.3932743 -5.5794454 -3.1401165 -4.408159 -2.234448 7.555102 -0.19033013 1.5022305 1.2371508 6.27449 4.8237443 7.2400823 -1.7712842 -12.221872 1.8450145 3.8642035 -4.903421 12.390143 5.6639805 -0.22013512 3.956702 4.5338607 0.89982104 -7.4854136 5.927932 9.875853 1.3156987 2.2447402 -1.0375297 9.368712 5.26851 1.3288952 -0.83546144 0.96398795 4.8823757 7.1861806 -7.424906 -2.2641292 9.730272 -8.806756 0.6403396 7.2197304 -0.23371503 -11.613735 -0.05818215 -1.8323398 0.7536436 7.3074 6.585061 5.8130937 -4.4014425 -0.09753698 -0.7171325 -9.415858 -4.9508524 1.2767028 -7.8110604 11.6840105 3.270842 -0.7607971 0.48144546 1.619185 -1.7616274 6.602481 -3.9491024 2.397379 -2.9586542 3.7021344 -2.0796826 2.1437514 -0.3429247 0.32375014 -1.3767581 0.92059296 -3.7167978 7.7975006 -0.28238952 -0.7612126 1.6061417 -0.77551204 -2.0337374 9.456886 2.7774293 -1.1827562 -2.9774284 -4.0949388 -1.1735684 -2.8646631 -3.512249 -1.3758004 -2.1771872 0.51219827 -2.940939 4.579188 5.20491 2.0162408 2.96154 1.7480011 -4.558688 6.7478585 4.20288 0.36905703 3.1216211 1.6597116 7.634818 -0.5479817 4.309497 2.241992 6.4129496 1.8709902 -0.5281268 -0.033855885 -12.274529 -4.8735356 1.2455783 -6.4460564 -2.9652386 1.5219419 -4.2295747 0.39803553 -4.184742 -0.96388793 5.9970136 -1.8022529 -1.0814312 1.0382257 0.647227 5.7407846 -0.7562542 1.2216626 -0.896351 1.6531173 -3.734336 -3.01103 -1.1914376 4.7049513 -0.070795044 0.33878294 -1.2351549 -1.1375611 -2.6532004 4.7283416 2.1226175 5.706466 -0.7207587 -0.743286 2.4438426 -0.88070154 -7.451535 -1.2457527 -2.445965 -0.6649051 -1.1320853 -0.25893414 3.585328 1.5389965 -0.034521848 -0.4534558 0.30192968 -1.0574183 1.1438421 0.46361545 2.5066624 3.43821 -0.65179884 11.282767 -0.22762948 3.892134 -4.3220305 -2.5150695 0.76741374 2.1538339 -4.125367 -1.443683 0.4189249 3.0493834 -4.0318217 0.5969417 -4.0778027 -0.8658509 -3.8187995 4.192624 1.2512257 3.1691325 -6.739191 0.37159276 -4.8651533 -2.2860196 3.6325874 -0.47805262 0.47674716	Tenofovir(1-) is a phosphorus oxoanion resulting from the removal of one proton from the phosphonic acid group of tenofovir. The major microspecies at pH 7.3. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a conjugate base of a tenofovir (anhydrous).
70678626	-8.704428 22.783773 12.038368 -1.4339954 2.310384 -62.797104 7.4630895 -2.4689288 38.70038 13.031347 -2.4608119 -15.202592 -31.908657 23.561344 17.292122 -7.9628124 17.749775 -27.416924 -77.142265 35.853374 -18.796661 -48.18019 -34.68186 -14.691107 -29.77184 7.959446 6.636439 19.459496 5.8731165 -19.021883 7.6705823 -5.2161484 9.066629 27.765923 55.381054 -0.99130684 -15.988918 32.45934 6.296894 -0.23422438 -35.58233 12.636491 -6.9269757 2.9515753 -9.023559 -0.88120806 -3.4863493 21.28979 -2.2568998 67.002625 22.368782 -10.113276 31.982777 2.862752 49.63573 1.7818539 -13.249426 31.08346 -12.3428335 -5.4714155 13.336277 -23.069118 2.1912246 18.019619 -19.212254 -0.69968486 13.563012 13.915177 -2.2838619 -25.21444 1.6527917 14.159476 -32.974342 15.158931 0.92088735 -21.14015 -54.607426 36.36188 -2.921213 8.692478 -30.841291 -22.088598 -16.311377 9.460451 17.44317 -7.1780205 28.315212 7.3138304 24.4007 -11.665316 -4.8058434 -1.1867154 -1.5564713 9.942824 -6.042793 -15.770886 26.746536 9.702472 2.2972171 -12.388967 30.835922 -3.9031136 -42.811844 -1.1107478 30.472843 14.384454 -3.2524018 3.288796 4.6281834 15.340053 -23.56706 20.48955 13.063537 -6.449385 46.387836 -30.381254 -13.146358 16.366467 33.160732 24.413364 29.849148 11.021459 -35.714146 -11.897243 20.28182 -63.469685 51.936253 24.459417 -40.686596 25.300102 -0.83237815 12.054538 -39.08389 52.304993 67.75334 15.10493 16.65576 -11.245535 47.042374 43.998333 -26.46326 -0.5929427 11.127357 12.5248165 68.75982 -22.112879 -24.830433 50.898613 -40.610653 6.8991327 28.332937 13.573266 -29.700644 12.642899 -1.1525002 18.418379 57.883015 30.863598 61.584858 -14.729405 -57.684387 4.3666115 -26.635342 -0.8723586 18.481672 -7.6975746 88.73741 24.773762 -34.377586 -1.0280265 26.229279 36.318428 24.663614 -6.8595343 -10.251452 2.2455676 38.9041 38.735924 -9.606115 -5.739545 -35.068317 7.430842 -31.467794 0.1404266 3.032707 -12.811661 9.201739 -25.525278 10.634016 -3.621121 20.266415 17.107172 8.104058 21.692081 4.0391254 22.205566 5.0036964 2.6480792 6.89212 7.4613466 3.3804138 -4.424186 17.630415 43.25682 17.08898 -2.7646744 -8.76903 2.4162822 -1.948717 25.406195 6.6094155 -9.123621 -25.004353 -13.295567 -17.296577 26.741877 -5.5353565 1.3134319 14.152897 -19.638872 -7.5242763 -4.1809034 -0.7778721 29.410007 -12.704418 -31.085388 -31.255135 9.207079 15.724095 14.647551 0.6916399 8.180506 9.702764 4.8361797 -8.252597 4.2644315 35.0178 -2.7579064 -44.10796 -20.131514 -11.0751915 -4.7922397 -2.5106971 -7.155658 27.20254 8.316654 5.6557703 -23.204437 -7.6143746 -8.457475 10.781362 10.44939 -20.74632 19.433569 21.176739 27.764595 0.04202795 -46.63092 -20.503847 13.422715 -24.271912 -18.601645 7.529786 -4.0488377 6.6229124 -12.696759 22.318602 16.907082 31.357098 -5.8188124 3.3078685 0.6523932 3.6793518 2.2814188 48.066154 43.779293 -5.1880913 -21.407448 23.043074 20.668188 1.5302131 -10.500573 7.055926 1.9399517 30.504381 -27.985651 -19.39009 -14.206611 38.7617 10.92589 13.754832 -18.988293 54.8578 -5.4130464 13.604454 -46.24507 -8.233609 -13.044379 25.23838 11.63129	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-{alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)}-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino oligosaccharide comprising two fucosyl residues, three galactose residues and two N-acetylglucosamine residues, with a glucose residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
21576182	-3.1795259 7.177031 -0.44534045 -2.9278116 -0.79014164 -20.252377 -4.5038114 2.1401844 9.212228 4.2913947 6.2469645 -12.372578 -6.525002 18.58462 10.603658 1.1251012 11.816244 -4.847206 -29.211447 11.806135 -7.5007668 -16.503378 -5.450703 -8.733919 -3.8965862 1.681636 0.8649404 13.824472 -0.7622754 -4.0537057 2.3483336 -2.3523753 9.049377 11.043843 13.683893 2.7833977 -1.8453966 6.650779 1.9572303 -3.634058 -10.191524 1.9625514 -2.776592 -6.584079 1.2823248 -2.0833004 9.492279 -0.94206107 1.7460651 22.875134 10.513781 -2.5866773 9.642198 4.2257967 7.4886365 4.345749 -11.453705 2.1904368 -5.6011505 -3.3751664 -0.38922602 -9.477081 -1.4423869 5.3765597 -3.1086254 -3.3322036 5.1912694 8.048425 -2.634225 -1.2922411 4.578704 -0.2761355 -5.2458205 3.2537885 -1.3164904 -9.532268 -16.816399 20.55777 9.267387 7.502298 -4.3358636 -11.126763 -2.72461 0.6265895 3.119701 -2.608879 5.349708 -2.333948 15.551644 -7.4367003 -0.54804856 -8.858508 -1.6758465 -0.12630504 0.6748413 -0.23932587 6.891944 3.625054 -5.130753 -3.3345404 6.58458 -9.566997 -17.71371 -2.4491568 15.435287 4.28204 -1.2620596 -0.26036522 4.27296 -2.2377515 -10.705315 3.0115607 2.8507218 -1.5662793 19.457575 -12.274773 -3.6881113 -0.13909927 11.57244 13.058438 11.147442 2.3941805 -14.213804 -6.911572 11.519349 -18.023243 13.668875 11.4038315 -16.154785 7.3636794 0.6380075 5.4958625 -15.792269 8.12742 26.150887 9.407575 2.9459376 -6.6624174 13.243916 17.750319 -7.13539 -3.0635068 1.5041504 8.829707 23.530474 -9.086527 -6.6565948 10.667745 -16.281946 0.72367114 15.250863 -0.83647096 -22.687778 5.2355742 -5.381709 6.728245 19.75242 7.106164 9.2678585 -12.205079 -14.668904 2.3191857 -5.1374183 -5.2947264 12.359627 -5.952999 31.033863 9.642959 -8.027166 -7.4547577 3.3730938 10.614661 12.591322 -5.4583597 -0.53299034 0.8291818 11.036362 7.6152277 -5.412524 6.469592 -3.6772559 -2.6952496 -17.733519 -3.9753623 4.323833 -5.822445 -0.38288683 -3.1584492 2.2252288 0.9588114 9.2698 3.330081 1.6462997 5.4484663 -8.914937 5.805006 4.767953 -1.7662779 -1.1182113 -1.3084949 3.8375883 -9.14288 5.8641653 11.758317 2.3067713 -2.1092803 -2.257433 -2.6591904 5.616712 7.0314207 -0.07472303 5.807901 -5.6904707 -2.7315383 -0.62684226 7.024185 -0.5314753 6.593538 0.9884246 -9.720638 1.2845579 -12.453508 -5.4035463 4.8254147 -7.5140977 -9.813351 1.5541877 -3.277984 5.009225 -5.566959 7.986445 9.014347 5.2693686 3.0876598 -7.457924 -0.44893327 4.327061 2.021839 -7.851925 -7.9153757 -2.7412915 -11.465181 -9.684873 0.3746252 10.260599 0.76835674 3.5346804 -4.0855703 -3.4632587 -0.36732298 4.1532054 9.42902 -0.5529561 6.739998 1.1472222 4.959278 4.1107154 -18.343754 -3.2799497 -3.055655 -5.4097924 -8.5836115 -2.854271 5.562973 -8.246058 -1.800519 4.284036 3.3633664 6.963574 7.061466 5.8541975 -2.935452 -1.075631 11.871712 20.04072 8.510385 6.3848615 1.4191875 6.46351 2.75296 -9.903563 -9.222605 -4.55242 6.4662433 12.386905 -13.030573 -2.972517 -4.859794 15.621544 5.6764345 0.8601123 -4.2680397 20.451914 -2.5203888 4.6909723 -15.259731 3.5104823 -6.956283 7.878703 6.1371694	6-C-alpha-L-arabinopyranosyl-8-C-beta-D-glucosylluteolin is a C-glycosyl compound that is luteolin substituted at positions 6 and 8 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has a role as a metabolite. It is a tetrahydroxyflavone and a C-glycosyl compound. It derives from a luteolin.
25202995	2.3743827 4.8117886 1.3796375 -0.84335726 -0.8999281 -8.352447 -0.5207671 1.6125009 4.868422 2.9953632 1.806266 -2.3523889 -4.4433966 4.3662114 1.2574257 -0.2786672 2.3476982 -2.1613543 -9.20366 4.806579 -4.5332346 -7.003862 -6.0903025 -1.7305633 -5.777845 0.8974072 0.0057858825 3.4866583 0.2691602 -1.7997001 0.8024201 -0.9102375 1.6818743 3.9528656 8.208795 0.37202415 -0.30210343 3.635609 -1.3463823 -0.58262223 -6.987247 1.3911784 -0.3344727 -0.38539907 -1.7687407 1.2843604 2.357422 0.6226785 -2.449025 5.691419 5.8108883 -2.8190823 4.4128146 0.668225 5.991616 0.0405888 -0.85069746 2.8859644 -3.3270555 -1.1969699 2.851302 -4.0536127 0.45462865 3.5558867 -0.6070535 -0.42522514 1.9752355 1.5973856 0.8584454 -4.4466467 0.010577023 2.4673786 -4.655276 1.5099714 0.99118584 -1.9914858 -7.5679207 4.660391 0.82027906 0.40870127 -3.0357683 -4.8016486 -1.8563403 -0.42845637 0.4083841 -1.3597021 5.0802484 1.239577 3.898954 -1.3647718 -0.40004182 -0.9097556 0.03255668 -0.6386535 -3.2853127 0.06663156 5.489419 -0.061602384 1.2876604 -1.7954209 4.71508 0.41544256 -5.2988763 -1.6102636 2.8805509 0.47337294 -0.9428174 -0.68108076 2.1985679 2.7304475 -4.8950367 0.24731003 1.9347034 0.2195309 8.486297 -2.4801078 -1.8350259 0.2617151 5.377415 2.0410151 5.407734 0.23929286 -7.814206 -1.4201454 2.4345407 -7.7384634 5.9244967 4.9913754 -4.621141 3.729529 -0.29309124 1.754831 -5.6757774 4.653903 8.554206 2.126639 5.7632084 -1.8369648 5.995149 5.41927 -1.0337225 0.18902811 0.4170311 2.091831 7.576609 -3.245046 -2.0401888 7.736809 -4.7701507 1.0308654 4.2266555 2.044343 -4.8454666 -1.0751312 0.44529903 2.9768682 7.627436 4.596136 6.669555 -2.1790228 -6.232021 1.4284366 -4.2685776 -1.0184981 1.3111513 -2.5993521 10.082852 2.5282001 -5.790544 -0.9215802 4.454103 5.8303204 3.3734875 -1.9953393 -1.1743026 -0.26958147 5.481634 4.0988636 1.7021577 0.22952071 -4.199032 1.0316764 -5.006352 -0.7345879 0.39972293 -1.5365335 3.2441094 -3.5230389 1.178981 -0.5348971 2.6259527 4.105722 1.8149563 1.8914084 -2.1650653 2.6896935 1.9551251 0.36590192 -1.4329599 -0.03803757 -2.040767 -0.6611143 3.8375516 6.4104095 3.1656628 1.3977753 -0.23254743 1.0340608 2.1934211 5.08694 0.9256001 -1.3118529 -3.76957 -0.71656597 -2.5167878 2.1798403 0.8136065 0.7174211 2.8890407 -1.6226814 -1.3051034 -2.8433847 -1.2924839 3.8264637 -1.009833 -5.2893033 -2.250492 0.45498142 0.76665896 -0.8867966 0.13587247 1.9050182 0.9925433 2.0083497 -0.5193198 -0.3368487 5.018841 -1.0173836 -3.3561118 -2.2997289 -0.56911385 -1.1686486 -1.4322176 -0.6861522 5.59801 0.8632669 -0.078914374 -0.28218886 0.33670822 -1.7100805 1.8036654 0.6452998 -1.7739422 2.0078697 2.0111492 3.7349496 0.322088 -6.387743 -1.7646881 1.4771001 -2.6401787 -0.89665407 1.686593 -0.3317669 1.36966 -2.141591 1.5894339 0.27348387 3.1923647 -0.111931294 0.55236095 1.6614803 1.8572984 -1.6620907 7.093552 5.1654696 0.9699278 -5.144263 0.80140835 3.1908135 2.3521216 -3.3221545 -1.3663089 -0.0022432208 3.1229343 -5.1111856 -2.0231402 -3.5813684 3.0447428 0.78903174 2.080778 -2.118672 6.693664 -1.5529053 1.3178949 -5.6253786 -1.8812265 -0.574459 3.2490528 2.5661528	Alpha-D-xylose 1-phosphate(2-) is dianion of alpha-D-xylose 1-phosphate arising from deprotonation of both OH groups of the phosphate. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It derives from an alpha-D-xylose. It is a conjugate base of an alpha-D-xylose 1-phosphate.
86289543	9.260307 20.123116 6.657481 -11.214689 6.3646674 -25.449009 -5.864759 18.169348 2.625849 15.670927 19.843697 -16.905006 0.19675152 5.7707787 5.3204207 -13.166909 4.7276945 1.3698881 -34.386967 10.057249 -22.544914 -19.220736 -18.417099 -22.490604 -17.92732 9.815466 4.903546 22.02284 -11.341978 -17.557753 -1.0733653 -4.3036027 2.050513 17.850895 22.406635 10.642414 1.3338511 24.32915 -0.7308657 7.89374 -13.226615 -4.502283 -3.5660331 -9.098782 -20.766043 1.387585 6.5704427 1.006711 -3.9162688 10.004274 25.731817 -0.8002811 16.41821 13.434288 20.462666 -8.902242 3.1222584 -3.551568 -8.680895 -13.737413 5.3414726 -16.00568 8.774743 19.173103 -0.5779795 0.70428586 7.044442 -0.15460269 7.3915486 0.91463614 0.93403506 6.2051163 -22.64367 9.75514 -3.3960707 2.5076554 -19.392925 9.166875 6.6537085 5.2755294 -12.068838 -10.962667 -1.747623 11.132669 3.6344213 -2.7673614 13.7745285 8.793472 20.504717 -10.629759 -2.7862031 3.3202064 9.18581 2.982241 -7.5099845 -0.29102784 16.645979 -2.1074846 8.386068 6.3712254 12.364121 10.420972 -12.970424 -1.4814504 -7.164213 -0.01590605 1.7314355 -1.9177966 9.344204 25.535172 -19.989285 -1.2784777 -15.692127 -3.5452816 15.196955 -1.14001 -3.5693517 2.182351 17.271845 17.97571 24.352234 -1.185306 -25.375084 -0.5385489 12.738754 -30.18519 31.363417 20.198404 -0.7874073 23.437176 17.811432 -3.5335698 -19.768862 20.889936 27.102459 0.4714591 10.182937 1.7877291 33.09326 15.551401 -4.690064 -5.569728 3.5746846 18.639654 31.05193 -30.579374 -6.885887 30.359411 -26.042141 3.4453242 14.266772 1.412662 -25.812454 3.527451 -6.317031 5.520751 19.958183 25.169844 29.22385 -10.909778 -18.707125 4.184716 -22.577196 -15.017785 11.981463 -11.291843 28.431383 16.994143 -21.273485 2.1836042 9.038443 16.965517 9.523528 -5.709781 -0.76685405 -7.734056 29.243885 13.292997 -4.320932 -12.116972 1.8955787 0.6973898 -9.368632 -2.4612403 14.844981 2.448437 -4.6695223 -2.7028952 5.8544855 3.547197 14.644271 19.089685 1.2773023 -3.4517539 -7.384118 5.247505 3.9904957 -0.9007027 -0.01973772 -0.086757466 -12.104701 -10.871863 12.4929085 19.507206 2.190778 -0.06767091 4.13785 -3.1651013 13.437014 13.660126 -0.7635703 2.435369 2.3773994 -1.6270921 -0.0019478202 9.905552 -6.910001 6.200456 16.958435 -1.5255772 -4.010243 -4.371796 -12.031842 9.515386 -25.085148 -8.42934 -6.1081038 -0.29986537 -2.0308886 2.11147 -2.1076603 13.906002 -8.521901 -8.915032 2.5575905 2.6689272 22.502329 -5.801838 -4.1353364 -4.779374 6.7956157 -0.76563084 0.7604456 -8.954479 12.736639 1.2982167 4.8083677 -7.025555 -5.680996 3.305142 15.873523 6.6975317 5.4332438 0.84189534 -1.7607605 6.5151873 6.980105 -22.59226 -7.636249 -6.0802407 -0.9569073 -11.256139 -3.880638 -5.77645 8.931729 -3.0263286 6.19086 1.7589141 13.580717 -7.3641634 -3.0850148 3.4864545 15.069829 1.2296772 21.10124 9.135086 -2.298166 -14.214031 4.757521 1.581709 -1.4070194 -6.2930636 -11.338015 -1.3755823 17.263132 -6.9865775 0.15214221 -7.5410132 11.146794 -0.90918803 21.902224 2.3086812 17.248896 -5.7556825 5.0307803 -20.243828 -0.25500232 9.407696 8.137094 9.8315935	(E)-2-methylpentadec-2-enoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-2-methylpentadec-2-enoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of an (E)-2-methylpentadec-2-enoyl-CoA.
59074148	0.64943033 1.3318533 -1.7790478 -1.9302099 -1.6784058 -0.53322554 -1.5592926 1.9434249 1.1670206 0.4432402 3.3229606 -3.3437686 0.017665595 5.779008 1.9818783 -1.7562507 3.1883602 -1.3253003 -5.5109754 0.9719893 -0.8374344 -3.6372256 -0.07661777 -0.6509537 -0.50459766 -0.30157343 0.079075575 3.820168 -1.0177593 -2.0392656 0.22324863 -0.07054065 1.8791851 2.544826 1.5245099 2.7964985 -0.29192936 0.89182687 0.24437861 -0.57495034 0.20077449 -0.09530584 -0.5409584 -4.347065 1.1723177 0.28116027 2.9100528 -1.6771932 1.8197204 2.67368 1.928891 -1.1409103 1.2781299 3.0814307 0.24077693 1.0239724 -1.8564456 -2.2221196 -1.3860846 -0.31782922 -0.21911946 -2.233903 -0.85201025 -0.20410293 -0.49363 0.16780084 1.1133218 2.6189384 -0.8283123 0.8668605 1.9488368 -1.9856715 -1.4404333 -1.4234295 -1.5749438 -1.5647329 -2.0139117 3.6248841 4.2902718 2.8105102 -0.32432806 -2.0550184 0.27022934 0.44819307 0.44184923 -0.029338032 -0.32826087 -0.6784228 3.2678308 -1.8637203 -1.7923098 -0.70139205 0.23527096 -1.4105264 0.26754496 1.9261501 1.3689733 1.3748391 -0.6019998 0.64760566 0.6142608 -5.108666 -3.0509892 -0.9318474 1.4830562 0.64310026 0.5997318 -0.45682585 1.5604357 -1.998476 -1.887132 1.3369164 -0.9082881 -1.0960295 2.723218 -1.4922407 -0.40090665 -1.4361453 1.2222508 3.450431 2.4923558 0.5626107 -1.4169493 -1.5379051 2.022424 -3.1953533 2.3263211 0.46664006 -1.7335497 1.4216162 1.1620952 0.624655 -3.8801897 0.9523544 4.128829 2.251903 0.47504017 -1.4490958 3.109536 4.417966 -1.2688665 -1.9595951 -3.0373142 1.9245 3.5545523 -3.1397662 -1.0074663 1.8089029 -2.7971284 -1.1524358 1.5509303 -0.76915675 -7.000949 1.0466667 -0.98335546 -0.5777054 2.5828514 1.5561419 -0.6122208 -2.7874196 -1.2889347 0.8795614 -0.66323864 -1.6051577 3.77271 -1.5462202 3.924254 2.92241 -0.9584736 -1.2624512 0.3643068 1.7414156 2.2057748 -1.1973101 -0.8711996 -0.29347318 2.2874265 1.6633995 0.04143063 1.1005515 0.7882618 -1.0946574 -3.2299397 -1.0337865 -0.4576335 -1.1205333 -2.4212356 2.582174 0.5340793 0.5874167 1.0113244 0.8763271 -0.3555228 0.5957258 -2.1310859 -1.5053422 0.2877755 -2.604747 -0.34373954 -0.4505902 -0.25431412 -2.2712862 0.2930283 2.4916744 -1.4571427 -0.4300263 0.34953362 -1.127928 2.1964555 0.98850477 -1.2471097 2.662509 0.046107963 0.099730685 0.90764326 -0.8816092 0.80987954 3.1365275 -0.37412596 -0.74670064 -0.006986348 -2.9555907 -2.1777194 0.15395132 -2.0143993 -0.72580993 4.5701365 -2.554311 1.515498 -3.2398965 2.2071435 3.1665933 1.3443677 -0.5497862 -0.9604362 -0.8649368 -1.1669124 0.13977394 0.5054785 -1.1393328 0.7198036 -2.4221017 -3.0152586 0.093205094 1.4049484 -0.7410487 2.2320423 0.93925416 -0.79842746 0.15002917 -0.7984081 1.5740274 2.2493777 -0.0011272728 -1.1105497 -0.8508988 0.95127815 -1.5982813 0.60027957 -3.1295776 0.86142933 -1.8369595 -0.81868607 2.0284214 -2.3574312 1.4343876 -0.5472783 0.66567 -0.55020094 2.1834788 2.1118283 -0.6350692 1.0931398 3.5597816 2.7206128 -1.5479355 2.8484688 2.6137018 1.5046653 -0.17336756 -3.8467555 -1.5844297 -2.3281896 2.6301668 2.5462372 -2.423673 0.35339183 0.2431681 2.482611 1.2485602 0.5697689 0.7938243 2.932983 -1.5703084 1.0144141 -3.0262904 0.8840672 1.2163045 0.16697094 0.88108104	4-hydroxy-2,5-dimethylfuran-3-olate is an organic anion that is the conjugate base of 4-hydroxy-2,5-dimethyl-3-furanone, obtained by deprotonation of the hydroxy group with concomitant keto/enol-type tautomerisation. It is thought to be a major microspecies at pH 7.3. It is a conjugate base of a 4-hydroxy-2,5-dimethylfuran-3-one.
171489	-0.3862924 3.9317086 -1.3374615 -4.518937 -0.90085745 -3.7381604 -4.517524 3.0493584 -2.0666678 2.6243222 5.4550033 -8.617181 1.8494267 6.983795 1.4598947 -3.2508614 1.8010839 3.9999597 -10.473097 1.3429555 -2.9563024 -5.3585534 -0.42857578 -8.060871 -1.5991625 2.7966733 -0.64095676 8.849113 -4.439484 -4.3898096 0.15629025 -3.062666 0.19913967 5.232973 4.207281 6.1046896 -3.3157833 7.717337 -1.0123657 3.191522 -0.33458042 -4.8231387 0.34389377 -4.968789 -4.2803473 -2.531994 0.6057656 -0.9664546 0.56661636 4.9555874 6.345431 1.417686 3.4355443 5.435166 0.5413992 -2.796412 0.06880813 -3.9239967 -0.2792198 -2.665658 -2.4166183 -6.3004503 -2.83411 7.4470687 3.7860951 -0.24104199 0.24109495 2.4269643 0.5818517 1.490977 1.0176235 -2.0009089 -3.3870614 3.260892 -1.0206838 -1.9576396 -2.8859081 8.314609 4.1205907 5.4991503 -3.8116589 -2.8833597 1.453973 4.8867183 1.0565524 -0.10558702 2.2216268 -1.0575141 10.885758 -5.6952777 0.053356186 3.1670494 3.9567235 -1.6689795 -0.17853071 1.8697119 2.5612319 0.8583413 2.248784 3.7505474 1.6908463 -1.3731815 -7.137835 -1.6707941 -1.6137798 3.6022985 2.623739 -1.893872 1.5952412 4.6691318 -4.7835813 1.4889766 -6.6209025 -2.6117575 3.3553455 -0.29345232 -0.01822766 0.15759087 4.6222396 6.9916363 7.891152 1.3921576 -6.3668356 -1.2352451 4.465473 -10.607672 6.334241 5.410662 -0.25532636 4.779335 8.8365755 -3.6377513 -4.610894 0.7486062 9.009654 1.1009772 3.4918144 2.5592797 8.649565 5.1245484 -6.2273016 0.58325636 -3.097849 3.1955805 7.9120054 -9.147054 -4.9118433 4.7302094 -5.951806 0.9015855 4.750975 -1.4497716 -11.181523 2.9044526 -4.399979 2.122075 5.9200773 6.024577 6.4037514 -3.311311 -4.8560886 4.145469 -3.7580776 -5.4065013 7.2365084 -0.90903157 6.06198 6.5211143 -3.7576203 1.6179265 2.481918 5.62319 0.88778365 -0.85428315 -1.8699633 -1.4002744 8.399502 3.0302584 -7.2696495 -4.615701 1.8993628 0.2710279 -6.287739 -2.2486823 4.2377167 0.09787923 -4.9807596 4.7249155 2.8618183 4.4410563 1.7731557 7.8125415 -0.43666607 -0.84542143 -2.1704624 0.33456624 2.3771257 1.8827764 3.027671 0.3886153 -3.7702599 -5.0644627 1.7891341 3.5493932 0.31023774 -2.0097237 0.5270211 -2.2189126 2.4810357 1.0982442 -2.2571263 4.0930634 4.6074386 -4.582714 1.2920643 -1.4613122 -4.675292 1.1396517 3.7794144 -2.5709698 -1.1530247 -0.9118296 -2.6218224 3.566357 -11.794092 -0.7061924 1.7945595 -1.8184226 -2.3786936 -0.8318469 1.2730224 4.02839 -0.6006122 -5.852076 0.88559353 0.6027487 5.328151 -0.7791741 -0.9410899 -1.0450773 -2.48349 -4.3045697 -1.294312 -1.5214354 1.8605473 -0.32609645 4.1817317 -1.9039733 -2.3606117 2.343613 4.2462163 0.5655864 -0.52544576 1.0033964 0.15372114 -2.3062394 4.6690326 -5.216791 -2.387558 -4.002081 0.043447033 -6.383887 -3.3421125 0.31114715 1.469396 0.8157444 2.1124437 -2.9286282 3.1903942 0.13478008 -1.190005 -2.849559 0.6809704 5.9433293 2.4903953 4.8721 0.012617961 0.63292617 5.694481 -4.5451646 -7.8456073 -3.563507 -4.6750946 1.2381232 8.005522 -0.024755795 1.5099297 0.7873957 6.138698 2.7823749 3.1878514 3.2568269 6.9424567 -0.06799702 2.4060957 -6.2313547 5.607312 -1.2325883 1.9857275 6.9521184	5-O-methyl embelin is a member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a methoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antileishmanial activity as well as inhibitory activity towards hepatitis C protease. It has a role as a metabolite, a hepatitis C protease inhibitor, an antileishmanial agent and an antineoplastic agent. It is an enol ether and a member of monohydroxy-1,4-benzoquinones. It derives from an embelin.
4737	0.31853962 4.0915365 -2.8142877 -0.47292063 -3.1852462 0.5638925 -0.82656425 0.64782655 0.03863722 -0.2645829 0.8943586 -4.376498 2.186649 4.3827085 -2.0591094 -2.0640318 1.9949393 2.4761734 -5.103052 0.7015282 -2.5790896 -3.2481573 0.30838594 -1.589553 -2.5271366 -0.98041195 -1.0805345 2.8066344 -2.4427767 -4.7351027 -0.73281145 -3.8175137 -0.264947 6.060741 4.305421 2.826525 -1.8390479 2.0096276 -2.7185636 1.2880363 2.2023332 -0.66918916 0.27446768 -4.9359016 -4.4191036 -1.1432749 -0.23207825 3.6948254 -0.0031454414 0.75997454 4.903093 -0.70148706 1.3145214 5.0854015 -2.3183565 -1.8760101 1.6526163 -3.5082536 -0.8995427 -1.1086674 -0.03076689 -2.2058568 0.41457495 5.796846 -1.0282924 0.5499888 2.2903137 3.8201962 -0.0115715265 -0.006462276 -1.9622139 0.40561655 -3.4748793 -2.5530055 0.954682 -2.4974835 -0.57556456 4.3931985 3.8305264 5.2287707 0.90397435 -1.5867571 1.3718419 6.730339 -0.43450406 -1.2543036 2.8292537 -0.45524415 5.6485868 -3.157574 -0.2258427 2.1541986 -0.35080135 -0.14443135 -2.105892 5.2407684 1.3039412 1.5093857 -0.6767217 0.23249745 -1.6552647 -1.2539355 -3.649803 -0.13565576 1.4853033 0.73121476 2.9069505 -1.9796038 -3.1509547 4.909599 -2.4519136 -3.0192616 -4.299264 -1.3883705 2.4780705 1.3244215 1.1739885 -0.83221805 3.1918077 3.9025476 3.22858 -0.77796495 -6.6733103 -1.4680014 4.9710298 -5.507581 6.662124 2.810924 3.3780458 4.689737 6.124612 -3.2574503 -4.9453773 1.450624 6.625058 0.44401062 2.829376 1.824891 4.7569036 5.0033174 -1.4781079 -1.1833613 -2.4574273 2.1986485 4.221074 -1.7184052 -2.9174461 3.9154737 -1.7717814 -0.35379425 -0.8602262 0.862136 -11.433557 1.6798478 0.5229914 -3.687089 4.7210627 2.6954205 2.4015281 -3.3910077 -1.0653836 1.6831386 -5.7906704 -1.5779774 1.9475741 -2.308491 4.88707 2.9038107 -5.404901 -2.255807 -0.27510336 5.206249 1.3637727 -1.2648184 -1.2988167 -2.624035 4.2945538 4.443809 -1.6277641 -0.22118947 -0.3414857 -0.4049193 -2.2771869 -0.16557686 3.6123219 -2.269824 -3.3169692 5.8339753 3.290957 1.3113273 3.4245605 6.1918993 -0.6651964 -2.4965734 -0.42568383 -0.16359338 4.7204137 0.14475022 -0.19216228 0.9588113 -1.5680232 -3.2891178 1.6123203 4.977437 -0.062238317 1.3798141 2.9342625 -3.9879336 2.6155286 1.5401127 0.75495255 2.475201 3.0778322 -1.6708786 3.8367727 -0.48314202 -1.4409418 0.40500623 -0.058420286 -0.07583657 0.87881255 -4.4659405 -2.1757596 -0.39549905 -7.8580937 -2.200048 -0.0639688 -2.1646075 -1.0331446 -1.4623866 1.4501343 2.548825 1.241284 -2.724284 1.4616969 -0.49296433 3.765376 -0.21427791 1.1239601 -2.3131542 0.33568344 -2.6807163 -0.84643286 0.44140175 -0.10443142 -3.2054586 2.4633605 1.0922606 -2.073545 -0.06343172 5.6243796 1.087871 -1.5446041 0.439447 -0.59944993 0.61698973 3.493549 -2.230852 0.012427401 -2.5549376 0.6126526 -1.834172 -6.1462507 0.22169536 -0.8098942 0.17803106 1.4528718 -0.8754803 3.3617074 -0.47702262 2.9078085 -2.9223623 -0.9381236 4.356262 2.2876968 -0.2495982 2.5856762 3.0910065 1.1587543 -4.3249207 -5.2476625 -2.1114283 -3.0291212 3.5058253 5.4298277 -0.42144844 -2.8017545 1.1845689 3.4573352 1.0255328 2.1683195 1.084577 7.4435854 -2.6159315 0.8788783 -4.912344 2.5449026 -1.9973161 0.059491545 3.3377218	Pentobarbital is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as a GABAA receptor agonist.
5281119	1.6925899 2.9325645 0.6223481 -4.2620006 0.08979809 -2.6323798 -2.1042163 3.1579218 -4.2424674 3.278442 3.9631302 -4.960448 1.9728757 -1.0073947 -0.50933385 -3.126542 1.311091 3.539906 -6.3230486 0.12588716 -2.0730307 -2.108343 0.42475152 -7.946028 -1.791084 4.1348987 0.6942526 6.3468046 -3.837147 -4.432337 -0.12306977 -3.105307 -0.31218088 4.494214 5.3586073 4.503994 -2.225665 8.15202 -0.788417 4.8890014 -0.80525476 -5.0082374 -0.32377714 -1.5416622 -6.657195 1.2749045 -1.0345116 1.8354008 -0.81984186 3.523782 4.202657 2.7517002 4.284574 4.5359483 1.9292246 -4.17907 0.25432515 -0.78655446 0.7934205 -2.748304 -0.28020254 -6.8132663 0.4099977 8.415033 2.851522 0.6252053 0.18800153 -0.93690866 2.9745517 -2.6928816 1.3266363 -0.7616422 -3.3560174 2.5394402 -1.1048267 0.34214664 -1.1308565 4.1935544 1.9010303 0.78724384 -3.579931 -0.9959593 0.66552156 5.5971594 1.0843513 -0.5485287 0.3849838 1.427858 7.151943 -4.546155 1.3897628 3.9755166 4.621849 -0.7073709 0.04115156 -0.6703781 0.5542982 -0.11755555 2.8769772 3.407048 2.6683428 1.9244796 -3.7567267 -0.86581266 -5.313518 3.935158 0.17981486 0.5706708 2.567304 5.229124 -2.9874098 2.9191055 -6.317281 -2.1907248 -0.6244302 -0.101834744 -1.5274056 3.6086164 3.603307 6.42669 7.3744063 1.8851376 -1.6022737 -0.28496504 3.063808 -9.921931 4.6007032 7.279344 -0.9070976 4.770751 7.16484 -4.5621324 -2.9302297 2.042389 4.724837 -1.9973162 2.4821217 1.5729433 9.384224 1.201626 -3.8625088 0.9382349 0.52859676 3.4008884 6.4351177 -10.437048 -3.6859746 6.3382874 -5.7696805 0.7297716 0.4494465 -0.9998071 -6.140492 2.1559722 -2.3326612 1.7910721 3.1915069 6.3508053 9.808869 -1.2461886 -7.9338713 2.4519217 -2.7988286 -4.373336 4.870157 -0.0627865 3.5424275 6.4628963 -3.3879983 4.4339633 2.4412818 5.2476764 -0.17473352 1.6485655 -1.4269533 0.31775635 8.683439 3.1465695 -6.7703133 -6.5634575 1.1113824 0.63165045 -3.3274307 1.0888077 5.356779 3.0794306 -2.4386423 -0.13184245 2.91412 5.372556 1.7497374 8.183334 -0.9820334 -1.0807326 0.17271957 1.9129168 2.547586 4.0723596 3.8152094 1.0706398 -3.6764617 0.28392464 1.9381624 2.147957 0.41541874 -4.43577 0.8308537 -0.61999345 1.1165028 0.2864239 -2.7354763 1.0879122 3.622581 -6.675383 2.521718 -2.2745175 -3.5683255 -2.8697293 5.692086 -2.4945703 -2.5401664 5.3717895 -4.2034183 3.96816 -11.435525 2.14076 -3.6490083 0.6565736 -3.9424663 3.898784 1.1656384 0.93790174 -2.8001678 -3.1467605 0.69012487 0.6155514 7.0249476 -0.6707614 -3.6435754 -1.2144078 -1.4015955 -1.3957449 1.4583185 -0.8108647 1.1701196 1.5575501 1.0986223 -0.9786885 -3.339737 5.5642643 5.069946 -0.7082475 -1.4762802 1.5588095 1.5457187 -2.55353 5.607876 -3.888896 -4.7173 -3.6114707 1.6737254 -4.1167707 -1.8716656 -2.4353027 2.4067357 0.89612854 1.9789964 -4.1455026 5.025527 -2.1992595 -3.4767072 -2.1758544 1.4984983 2.2491276 -0.41743615 7.2477856 -2.3832889 -1.2661661 3.9143167 -3.2980552 -4.661439 1.4204814 -1.1926793 -1.33933 5.1600494 3.0131874 0.99465954 -1.7067313 4.8165426 4.3836513 5.462559 0.9507727 3.8523595 -0.6385619 2.1349006 -3.6583533 3.315734 0.23959468 2.5887496 3.1421564	Myristoleic acid is a tetradecenoic acid in which the double bond is at the 9-10 position and has Z configuration. Myristoleic acid has been isolated from Serenoa repens and has cytotoxic and apoptosis-inducing effects. It has a role as an apoptosis inducer, a plant metabolite and an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a tetradecenoic acid and a long-chain fatty acid. It is a conjugate acid of a myristoleate.
92136178	1.8169224 10.830095 0.7645941 -4.3262324 7.242547 -11.607649 -7.2670145 5.542768 -3.4268813 3.8221169 13.157366 -9.736805 3.1819484 9.899437 3.5211234 -3.4331527 -3.9168825 0.39592338 -14.351637 7.306808 -8.486044 -8.336957 -2.1846993 -8.460081 -7.005561 0.8126072 -2.715127 10.409744 -4.655271 -7.346741 -3.7309794 -3.164115 2.794292 2.206956 1.8496497 7.9562726 0.052614905 11.004505 1.1219399 2.8879967 -4.7201295 0.0923136 -2.1006463 -2.7522445 -4.7555585 0.6381978 11.802513 -6.2603765 -3.5075068 -1.3605056 13.034144 -3.019167 5.689425 2.522336 3.5935392 -5.7504525 -0.8851024 -4.8944483 -9.359172 -1.1781784 0.54118943 -1.1490331 1.154917 1.2205659 0.8920862 5.9365983 1.9759784 0.11718945 1.0479014 -0.046183184 -0.05405686 -0.79004127 -0.5107258 6.70351 -1.8821253 -2.1159017 -8.228333 6.1197634 9.641709 4.897198 0.4838171 -7.5947337 -1.8514335 -1.6143267 -0.87327063 -5.4560757 1.8124563 1.8830625 9.461388 1.4245635 -3.3680387 -4.676554 3.0506206 1.3453203 -2.4648557 2.6334136 7.638047 -4.8597136 -3.3102598 2.577189 -1.7381923 2.192452 -3.84736 -2.050514 -5.0186577 0.43307865 1.5666661 -11.736729 6.952676 7.136965 -11.365475 -4.9369946 -7.1404743 -0.7304911 7.0870886 1.6233131 -1.9601166 0.24012488 1.6878989 5.2725925 7.1977754 -1.7987669 -10.654208 -6.9857893 9.803639 -14.0801115 11.306363 11.374605 -0.67242455 4.5322275 2.5034587 -6.1950583 -7.8252864 3.5380538 2.937813 7.130066 1.9902718 -9.311121 7.497013 3.5883355 1.0707753 2.1112068 -0.18086489 5.1804905 16.778824 -7.0238175 1.5055382 11.35399 -5.62563 1.4685249 10.928306 -4.582799 -13.513955 -2.5447073 -1.1516272 4.9239116 4.0949116 4.20754 4.7683578 -3.369045 -4.0470495 3.4141197 -9.074015 -2.374772 8.402844 -4.977326 10.790362 9.535376 -8.138665 -4.0299845 7.720778 5.7608724 7.918848 -3.6381228 7.0215693 -3.6285956 17.325375 1.3584685 -7.531597 -0.3129989 5.728522 1.7613738 -9.138113 -7.929494 4.1624355 3.2555304 -11.138594 4.2316976 -2.0039608 -0.5808294 11.763599 5.4177723 -1.2364914 -5.518715 -9.721883 -2.3105175 2.6532323 0.8154723 -2.5333009 -0.6409038 -6.6352606 -10.72924 4.1996017 3.2267091 5.585947 1.5943892 0.927966 -2.502519 8.49258 7.7691116 -6.577978 6.0481253 -0.84726673 3.7760732 1.0943068 0.9780441 -3.047712 5.091761 2.989481 -3.661931 1.9620647 -6.7547464 -8.026943 -5.2295623 -6.7675304 -3.5067267 10.924229 -6.707852 4.62303 -5.6553197 3.9682653 13.552387 1.6372197 -3.575019 0.43136317 0.72631353 -3.401216 1.3967881 -0.17804545 1.0355736 2.634595 -5.083197 -1.2270551 -1.0306691 2.185803 -3.3729753 5.8238854 0.6140104 -5.3815265 5.389669 -2.7715104 10.890079 10.5024 -4.1159143 -8.268324 -2.3851376 4.2622976 -8.416449 0.13369673 -9.988948 3.0760148 -4.410251 -3.36871 0.8445305 -0.5953889 -2.1894631 -1.5474315 1.4238522 3.3626277 4.4029865 2.1347775 1.1476569 8.138415 8.795048 16.677458 -2.8272648 7.606255 0.7552061 4.3125844 -2.245152 -6.9129224 -11.617492 -9.765756 6.157572 5.6967006 -2.7431924 7.056694 -2.766572 2.9585166 -1.3385 8.52236 6.317546 7.240509 -6.392352 10.403095 -2.747063 -3.3823957 3.6729062 4.0602446 5.4838877	Bis(p-nitrophenyl)phosphocholine is a member of the class of phosphocholines obtained by formal condensation of the phosphate group of phosphocholine with the phenolic groups of two molecules of 4-nitrophenol. It has a role as a chromogenic compound. It is a member of phosphocholines and a C-nitro compound. It derives from a 4-nitrophenol.
544370	3.2801814 3.7994852 -2.127583 -0.46318772 -1.5709645 -1.6763544 -3.1240494 -0.3587255 0.100230455 2.0672703 1.572777 -0.39541185 -0.4498201 4.878245 -1.3472311 0.5822123 4.8427544 0.9956113 -3.3598208 3.2722723 -2.1620216 -2.5735765 -2.8194566 -0.8739014 -2.276176 -0.45557058 -0.00869184 5.973196 0.2528902 -0.6353655 0.42167056 0.02742248 1.1654913 3.209865 3.8093555 0.05546181 0.25368887 1.1770458 -2.5167634 -0.81587327 -1.9655175 0.664721 4.3411565 0.5114608 -0.5452686 -1.4787061 2.1946812 -1.618972 -1.3189412 0.99093956 2.8501983 -1.5944084 1.5364355 0.18370713 -0.7524478 2.7049382 0.40071708 0.16681021 -1.4399215 0.0018570647 1.0933276 -0.8758035 -1.809737 3.4508634 -0.75293756 -1.3056676 0.41252977 3.0018415 1.0569203 -1.4489367 -1.3071058 1.8758516 0.58506066 -1.3461046 2.3785052 -2.2145922 -1.6402887 4.8583865 2.45793 2.0731194 -1.3619175 -2.433783 0.7951636 2.5976987 0.5109355 -2.6581256 0.7185968 -2.5663989 4.4057956 -4.327681 1.235476 -0.5080236 -1.4084498 0.5762893 -2.7611094 1.9268333 -1.9950669 -0.14708114 -1.3807846 -1.6092364 -0.46720183 -3.6748304 -3.9920557 -1.057228 4.7557693 1.2471719 -2.2586062 -2.1838515 -2.7553172 3.066024 -2.4948516 -1.6422825 1.992834 -0.014347436 3.5997577 -2.4090574 -0.050246537 -0.13476318 2.7898173 1.9105927 1.4490815 0.092668205 -2.1688504 -1.9278177 3.5086613 -4.0087175 4.0432773 1.4990096 -1.2768456 2.5416899 1.8488578 0.83724743 -3.7932549 1.1723175 4.722806 1.3198686 3.7051277 1.8941306 0.59187806 4.140444 0.32742068 -0.8193082 -0.33350074 2.1045573 0.27648532 0.87977034 -1.74064 3.235126 -1.3987448 0.3426442 0.45953572 0.1814371 -2.9126244 -0.226515 0.15384 -1.59302 2.9760165 0.072356775 0.94736785 -2.430642 -3.4976983 0.75394624 -3.424383 -1.423844 -3.0080156 -3.1033022 4.041356 0.7690383 -1.607846 -2.0223587 -1.9387789 1.0180365 1.4531821 -1.2010099 -0.7688017 -0.55255556 -0.14949842 2.2474036 0.0057504587 3.235666 0.7415352 0.8408391 -2.6944172 0.501459 2.0007696 -1.4107337 0.06500915 0.07195904 1.2076027 1.0320859 1.995854 2.360548 2.0292356 -1.1180224 -1.3879365 2.0135493 2.319206 -0.12981126 -0.048066206 1.6990216 1.4522369 -1.6643397 1.7842357 2.3117974 3.0317204 3.37122 0.7341664 -0.7757596 0.07813733 1.9897035 1.3392272 0.45886254 0.15821902 -0.73813725 1.1891215 1.317779 0.6100563 -2.5872912 -2.6165829 -0.5269915 2.0822399 -2.1288729 -0.69897175 0.26657692 0.18557641 -2.711981 -0.7327522 -1.6051508 -1.5923188 -1.2537891 0.15487601 -1.0626525 2.921224 0.48200327 -0.041509595 1.2874439 0.690079 0.6821226 -0.13931994 -1.9534703 -1.5946413 -3.2908607 -2.9552226 0.5670511 -1.4473491 -1.1203095 0.56244075 2.0984323 -0.42038637 -2.1598353 1.9126437 1.2412152 -0.044614017 0.84007174 -0.36690193 1.5396235 3.8394845 -2.4706783 -0.003003016 -0.5169031 -1.4590409 -0.5458574 -2.3018644 -0.08509963 -3.6698654 -2.1675456 0.41187528 -1.2589612 1.5748391 1.1208531 -0.1166504 -0.43365076 -1.0405986 2.2046583 2.6361513 -1.2363387 0.096802786 -1.2529403 -1.7050754 -3.07981 -5.1045094 -2.207541 -1.2288281 1.7444619 0.42184758 -3.4886684 -3.0661821 -0.786304 3.7171373 1.375516 -0.94046056 -1.4485363 5.449371 -0.1978589 -0.34623796 -3.7718437 1.8791966 -2.1700778 0.092405155 3.2288718	Bicyclo[2.2.2]octane-2,6-dione is an alicyclic ketone that is bicyclo[2.2.2]octane carrying two oxo groups located at positions 2 and 6. It is a beta-diketone, an alicyclic ketone and a bridged compound.
11811519	-1.1630702 8.43046 1.527913 1.1485577 0.36167946 -17.407553 -2.1606739 -1.1070019 10.33865 3.5294616 2.0058584 -5.5947323 -10.040015 9.701313 4.2789035 -3.7049596 3.6666584 -5.551234 -20.837194 8.84331 -6.201771 -12.437982 -14.2112665 -3.3386533 -8.976629 5.2692313 0.7121153 3.4466982 3.8073413 -4.9219217 3.0233102 -3.7316687 4.123279 9.401088 18.29722 -2.5374787 -3.137874 7.8710794 1.8309703 -3.1760128 -11.581576 -0.37694505 -1.0650482 2.5180843 -4.0755434 0.91276264 1.9055818 4.0772023 -3.4969501 15.73176 9.960079 -4.5928907 9.43538 2.359291 12.965503 0.37185037 -5.215566 7.2152925 -5.7697163 0.031956702 5.4683614 -7.2759304 -0.60923827 7.4250956 -5.596297 -1.0755785 3.8727913 6.7799497 -1.9714195 -8.573057 1.5121015 2.5931106 -6.0295362 1.7978936 1.2482264 -3.5799797 -12.998027 7.728322 0.057938136 1.0230527 -7.3953137 -8.06212 -2.4378595 3.1786354 0.5892794 -2.8342152 9.646012 1.2391102 4.3577256 -1.5860218 0.78230876 -1.0215664 -0.3958782 0.055855144 -5.643244 -4.67866 7.780833 1.1579452 0.2526573 -4.8812146 9.823265 0.76752007 -14.044176 -0.60900474 10.940533 3.9582202 1.9515066 3.9367616 2.1810312 0.62442344 -5.5011597 5.0781813 6.2282248 -1.8952248 15.777408 -9.473846 -4.5362635 1.7565634 13.495177 7.3903255 9.386959 2.7766516 -12.463971 -4.116471 5.7246084 -16.692497 14.11548 5.849883 -10.776819 5.9875193 -2.6566157 5.5941763 -9.674674 10.910107 21.082146 3.7082639 8.97956 -3.399696 12.856906 12.02736 -2.3081036 -1.3642372 7.1603036 5.267363 16.014868 -0.058897905 -5.4261627 14.426938 -11.740916 -0.49877226 8.2028265 4.8021555 -9.306713 0.7464468 1.84017 3.7281044 16.189585 6.7390513 12.137237 -3.7943778 -14.5351095 1.5927541 -6.2888703 0.9259532 5.9863863 -4.259938 23.418112 5.7896376 -11.215057 -1.283992 5.4073386 7.850885 6.8734274 -3.5695283 -2.938485 1.2015536 9.413676 8.651751 0.43120587 1.4388766 -11.517208 2.4628484 -9.01814 -0.8232045 -0.7925447 -4.373133 4.681911 -8.610476 6.3849263 -2.1758175 5.528912 3.9904113 -0.8051029 6.993749 -2.7404437 7.0498996 1.4042455 -0.40667513 3.4055898 2.1431146 1.610473 -0.07410222 4.022893 12.628188 6.365871 -1.9388732 -0.09255056 -0.06926757 1.594144 7.0308113 2.3128166 -2.4929447 -6.7331934 -4.1243615 -5.4565315 6.2562275 -0.19907503 2.2340808 4.388544 -7.117796 -1.8634003 -6.553769 0.3171873 7.8267417 -1.6421216 -10.208831 -9.034842 -2.3251257 2.5283406 3.1346428 0.2765628 0.78180027 3.1504586 7.457111 -0.91916674 -0.9090973 8.095 0.11830534 -9.664862 -3.3578422 -1.5657318 -6.806392 -6.158795 -1.1576332 7.0919166 0.33899575 2.214131 -4.9426556 -4.468336 -4.154283 6.9553733 2.2060423 -4.047622 9.103088 8.600616 8.716903 1.3686303 -14.798411 -6.798482 2.902808 -6.670423 -3.4635801 2.3774748 -0.18864208 0.49820107 -4.149902 5.628744 3.587817 10.330739 0.43861 0.91266584 0.38487405 2.2203603 1.2398046 14.95966 11.315353 3.3170598 -4.1450076 2.601034 5.724427 1.4614822 -4.8842096 -0.14548479 0.70234054 8.863009 -8.736304 -9.483836 -6.081869 9.064518 3.4516091 3.461805 -4.9442344 15.190877 -2.0438254 3.7134492 -12.512229 -0.8286188 -6.1086736 7.8487735 1.5825169	6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate zwitterion is zwitterionic form 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate having an anionic phosphate group and a protonated nitrogen. It is a tautomer of a 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate.
72734664	-1.7963442 7.0992627 -5.5980396 -1.8337456 5.0476804 -3.7727826 -13.833401 0.11374891 -2.1803994 1.1711355 8.396201 -6.25016 -3.4824822 13.829573 -1.9817003 -0.7687746 10.203894 -3.590451 -16.533955 10.240259 -13.249521 -4.432667 2.8246346 -7.8748107 -6.2294817 -0.8374343 4.272964 5.7781816 5.2973433 -0.19471702 -1.1387689 2.1740422 7.4417863 11.313445 -1.7352966 4.563373 14.296195 2.9215457 -1.4204652 -4.230446 -5.5468216 -0.6116835 -1.5561938 -9.273523 -5.8609195 -6.831286 6.3953986 -9.178198 3.5920107 2.1861298 6.335454 6.4245734 7.303041 3.5001397 -2.5068085 6.367897 1.5900156 -9.357156 -6.4571576 -5.5659127 4.9492064 0.89538646 1.0408999 1.5333387 0.9613049 -0.048393905 5.3359566 3.0314264 3.7809849 6.6084743 -2.411197 5.1003504 -2.030424 -0.5461845 -5.791881 -4.0081134 1.2013593 7.151311 16.082342 4.202389 7.0471315 -5.688979 -2.6049783 -1.3474897 5.2813253 -5.4515615 0.4166104 1.837254 15.908835 -1.3830287 -11.311779 -11.410751 3.8066502 -0.8806894 -0.5997805 3.287387 6.5730147 -1.5433103 -5.536589 6.1026373 7.4592667 -6.5043087 -2.9285612 -4.5093617 -2.3438973 7.6555777 2.7088091 3.209863 0.14012076 4.984391 -7.419364 -0.062321976 -1.4003925 -3.9577177 -0.58766353 -8.0447645 -3.2143123 3.550436 -0.9540259 4.590672 10.564187 -10.234043 -9.1290045 -2.8799767 3.3385873 -6.7768397 13.813218 6.0583396 -1.4321904 6.431347 10.219143 -4.6158543 -16.009174 9.713032 14.826366 7.6871257 -0.5994653 -5.681804 4.5890527 6.479583 -1.2311406 2.1227021 0.91037214 8.869756 9.153097 -18.79783 -6.3141556 6.0707607 -10.500559 3.042929 4.3922386 -6.691015 -8.026341 7.20327 -5.4175124 -3.1337507 13.123614 6.8432717 -0.021753788 -8.259588 -2.098547 -2.1682491 -3.638327 -2.8977623 1.5375366 -7.649121 14.803513 -0.120811135 -4.2970777 -2.8871305 -3.5007527 -2.1833308 16.25288 -2.9512982 10.230956 -9.4791765 8.967327 -1.7420468 -3.551615 2.9088957 12.954639 2.2234588 -2.7788796 -5.4942193 12.96641 0.024491638 -11.564718 4.998826 5.6192017 4.770703 14.935054 3.2738204 -1.35535 -8.942015 -3.3012397 -5.949774 1.9658849 -5.107142 -3.3356674 4.6188602 4.8396463 -3.2946653 1.5792469 2.732615 -4.595183 3.1044068 -6.0427604 -2.432904 8.723275 4.2196875 -6.9060864 10.320627 5.970566 5.296995 11.519483 4.182539 -6.372746 4.9068875 -10.693553 -0.46926707 7.753561 -10.114624 -10.55102 -3.9810767 -7.649734 -2.7657204 7.289749 -3.8779242 6.061744 -4.4595613 5.1718607 16.998829 1.8988698 -6.8648815 0.2435249 7.548355 -1.7365557 5.759452 3.3813424 1.4595413 2.8314533 -3.148751 -5.193045 9.670523 2.1269884 -1.7941202 10.59754 5.6600766 -8.138097 -0.81023306 2.3225224 9.816277 11.524958 -2.3566558 -13.063279 -0.25855938 7.141751 -9.75578 6.3442216 -7.9436574 -4.630731 -2.1978924 -2.8422368 5.469527 -8.581128 -4.3491807 0.08445105 0.35656413 0.5483968 1.6337293 7.117227 -0.23546726 8.424069 8.534848 17.867443 -8.111311 2.5551589 3.9590137 -0.964232 -1.6676202 -12.759312 -0.82890266 -10.134976 8.118483 5.508073 -1.0283452 0.13070974 -6.6777425 -0.93631464 -1.8302938 6.0153813 4.372234 9.334935 -4.181282 5.232127 -11.608454 3.4497771 10.794555 2.2570603 7.626327	Fluopimomide is a benzamide resulting from the formal condensation of the carboxy group of 2,3,5,6-tetrafluoro-4-methoxybenzoic acid with the amino group of 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanamine. It is a benzamide fungicide, synthesized by Shandong Sino-Agri United Biotechnology Co., Ltd (China). Used for the control of cucumber and grape downy mildew, phytophthora capsici, litchi downy blight, potato late blight, rice sheath blight, and cotton rhizoctonia solani. It has a role as an antifungal agrochemical. It is a monochloropyridine, a benzamide fungicide, an organofluorine compound, a member of benzamides and a monomethoxybenzene.
135540987	-2.0253272 8.140676 -0.39014742 0.6527165 1.849286 -14.672769 -4.567625 4.6064143 8.612971 5.460691 0.900995 -9.18516 -4.727738 12.219815 5.0663033 -2.2323303 5.1769824 -3.7974622 -21.516275 8.96343 -7.62018 -12.042946 -9.676275 -5.980364 -5.391572 1.6709298 0.40575254 5.9647036 0.38218594 -6.609715 1.6936771 -1.3081334 5.4300427 7.9697003 12.633886 2.7903972 -0.36572844 7.189831 1.6858879 -1.3236098 -5.18997 1.7737075 0.42552194 -2.0703003 -4.1080995 -0.6695715 2.7721894 2.8420427 0.5367992 11.48842 8.012176 -2.9845881 7.4892535 2.63938 7.1034594 -2.4116144 -2.2156062 -0.7588476 -4.966029 -3.9641032 2.7685707 -4.138888 3.15489 3.0764682 -5.7658916 -0.21083185 0.43137422 7.778961 -2.4565277 -2.5477884 1.4884905 4.5596414 -8.568897 -0.04528573 -1.0440027 -2.6068258 -7.981936 9.861121 4.0097504 5.235138 -4.4010572 -7.7360377 0.1990413 4.711531 1.0065173 -2.3559442 8.477249 2.1299438 6.742306 -5.673089 -1.0021428 -1.3140485 1.3026344 1.2766767 -1.3671328 -1.2443148 3.6015298 1.210186 -3.204473 -2.4058607 1.7459008 -1.1315191 -13.133377 0.1801781 10.491203 -0.014081344 4.5693355 0.81073606 0.7737371 3.4206662 -6.3736277 0.3016028 0.5803368 -3.2215965 13.657017 -7.8456316 1.2817941 2.8364515 9.256098 9.246603 8.7211275 -1.024964 -13.331819 -3.130406 7.843906 -11.032743 15.370072 5.7765346 -6.966018 9.736232 6.1089287 5.1082277 -11.644153 10.651805 19.877563 2.8059776 4.117594 -1.6291566 11.849576 13.594108 -2.0935402 -3.595775 3.4038627 6.9047823 16.519571 -3.7091193 -5.6567855 11.857728 -12.972556 1.9958413 10.514141 0.33486986 -16.875805 1.6332949 -3.233744 2.4411564 16.094547 5.9765344 10.350286 -7.6973615 -9.644571 -1.4355386 -11.061412 -4.411958 6.162286 -7.463745 20.498047 6.0305786 -6.8251204 -2.046285 2.5593612 2.4898887 9.709187 -4.8669057 2.4516788 -0.47044328 6.9214897 5.2333064 0.81610733 2.882102 -1.6590906 -0.48173475 -3.9090102 -2.6210585 7.3553405 -6.3020906 -1.0258081 -3.354185 1.8007294 -2.1303902 10.424542 1.8273551 -1.419727 2.4606535 -5.017381 5.4162498 0.13253564 -1.9927528 -0.25340232 0.5905062 3.2850537 -7.934158 5.0170746 8.233293 3.2528508 2.4565737 1.8480178 -5.2536974 5.1386304 5.953222 1.7332989 6.0289693 -1.7305828 2.871752 0.06401256 6.407188 -0.7738429 4.3819075 0.09573889 -8.518225 -1.5481145 -11.465087 -3.8739176 3.9796038 -6.5154634 -8.61033 -3.6002653 -4.6696615 3.965834 -2.8955805 -0.31619808 4.674496 0.7611915 0.95268047 -3.566322 0.6402129 9.092829 0.55723524 -2.9670959 -2.855581 -0.9844332 -8.107317 -5.888253 -0.5093342 4.873141 -0.5824214 2.7381375 -3.7427378 -2.980865 -1.4238597 5.78856 4.6700897 -0.51912934 4.642043 3.0771992 5.679327 2.9858854 -14.34807 -3.419714 -0.9541775 -5.5916295 -4.9225955 -2.702631 3.4159546 -3.8470552 -2.7324347 4.426577 1.7055732 3.6937904 2.153893 1.921118 3.5220978 0.5391723 1.8785974 12.576853 4.764487 4.2103558 -3.7023368 2.666622 1.5774637 -1.0613563 -4.735435 -0.664186 1.1375643 7.077019 -8.4668865 -3.7442532 -2.1444197 6.7289667 0.23367545 1.0277638 -3.9932508 14.833662 -2.7964895 1.0056574 -10.646963 0.95592564 -1.4625102 2.0363915 3.7666862	Queuosine is a nucleoside found in tRNA that has an additional cyclopentenyl ring added via an NH group to the methyl group of 7-methyl-7-deazaguanosine. The cyclopentenyl ring may carry other substituents.
19539	-2.108164 4.9647613 -1.0871179 -2.826672 0.72873336 -6.8559227 -4.92592 3.120823 -3.4902346 1.060106 3.5142188 -3.731567 0.5808879 4.070442 3.6670659 -1.3396165 1.1326787 0.17014289 -6.1391897 4.1470356 -4.008774 -1.1577166 0.24861659 -5.937366 0.42675987 -1.1791312 -1.3512125 4.734784 -2.1020756 -3.9944253 -1.2629229 -0.7620712 2.6773362 2.3005788 -1.6083052 4.1804667 2.643921 1.8757253 -0.009860974 0.86456186 -3.5430164 3.8491576 1.7137554 -3.9558663 -1.6157659 -3.2162726 5.540732 -2.4534311 -1.1594936 2.3384047 6.678731 0.594247 2.2434013 2.0233102 -1.369225 -1.3551042 -3.1064577 -4.316903 -4.1222553 0.21306446 -0.31367797 -0.51752216 -1.0758412 1.2691832 -1.0411748 2.5960102 -0.9935682 -1.3498762 -0.83752 2.8241298 0.80298114 2.8870125 -2.1710136 1.7083659 -2.7629464 -1.5709307 -3.914299 4.287218 3.1140943 5.112563 2.636969 -3.0878167 1.2250534 -0.61774576 -1.9278146 -2.107308 0.7027246 -2.1340356 5.529408 -0.23688105 -1.2601361 -6.1476607 -0.055791944 2.0023344 1.804134 0.056670967 0.5628525 -1.30958 -5.882648 -0.32995284 -2.4202485 -2.3896708 -3.9085386 -1.8394188 1.9848207 1.1908573 0.27352113 -4.733932 0.8254701 1.2419767 -0.14140865 -4.269879 -3.7492957 -1.8357176 4.0980763 -3.0097916 3.5704396 1.834328 0.60987157 3.470999 0.6380161 -1.2692058 -3.5176902 -1.399441 6.748178 -4.78683 3.5360193 4.3928676 0.26057467 -0.532613 4.0690346 1.4908361 -5.874962 1.2296162 4.342332 3.6915975 -3.0784602 -4.649339 0.3557599 3.4607325 -1.9613115 0.40899384 -0.55075574 2.6350603 9.041641 -5.922658 -0.6685489 0.47898573 -3.958998 2.5668716 8.026403 -5.048986 -9.023539 1.5631702 -0.11573571 0.7736381 3.3371167 -0.7003981 1.6311119 -6.129568 -1.0793946 -1.408051 -2.4414854 -1.5255084 4.2000713 -2.6655223 8.430827 3.0017076 -3.2976022 -3.5788963 0.19447908 -2.1181242 5.4101343 -0.7957367 3.15589 -3.6609585 3.721116 -0.20210332 -5.3643208 -0.31817192 6.0293827 0.06437364 -5.2155004 -0.82838565 2.942491 0.97032356 -6.2343163 1.9897736 -2.0855563 0.07861132 5.9765763 -3.0535474 0.08885038 -1.8707039 -5.2273316 -2.7662084 3.6063316 0.3690733 -0.87009555 -1.031718 -0.79288656 -7.253215 1.1033413 2.7798078 0.0057429187 0.44097564 1.0588964 -1.6101443 5.0253725 3.1439722 -1.7005912 5.8372445 1.1547241 1.2144451 5.223082 0.94759876 -3.484118 2.3713295 1.244167 -3.2667928 2.6508818 -6.032036 -6.692706 -2.465589 -5.9483533 0.60906786 4.9213305 -0.44531122 0.67952 -2.1856592 1.7304476 8.360004 1.4007189 -2.404912 -2.5958374 -0.43346053 -2.4715376 0.012479698 0.24080548 -0.7345219 -0.19361316 -3.0697722 -2.2451327 0.7709563 -1.6746284 -3.4558628 3.0380704 -0.35908848 -4.5173593 2.09494 1.0981213 5.3179154 3.7649267 -1.5437346 -4.2853117 0.4263574 2.970673 -3.5594742 1.2028711 -4.6672063 -2.3353782 -2.1454165 -4.6612577 1.6800518 -5.7091894 -1.8484898 -2.011045 1.3404638 0.09919561 3.1115086 1.9498572 -1.8248593 1.5753365 7.3971314 8.734937 -3.4565072 2.189209 4.158047 -0.15281662 -0.4186268 -5.555939 -6.43455 -4.0950503 5.2302413 2.5887089 -2.2127576 4.4042354 -1.3722631 3.26919 -0.7748876 2.2242727 1.3922838 5.438908 -1.8520375 1.5516665 -3.6171896 0.96056235 -0.10657079 1.1425521 4.7495813	3-phenoxybenzoic acid is a phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite.
54691349	-2.2090788 6.0088334 -3.3775268 -6.007636 -2.4927514 -11.18489 -4.713191 4.606386 2.8443048 3.6770082 10.1226 -10.339983 -1.1125213 15.47397 9.441775 -4.3140974 12.296656 -3.2375717 -24.08632 5.32602 -4.3848143 -15.334137 -3.0043044 -8.604113 -1.8933997 -0.639657 2.0768416 16.36635 -3.1827621 -7.908595 0.24914177 -2.9795465 6.5303364 7.5990252 8.43785 7.351153 0.43192005 6.739447 0.99391997 -1.8655514 -2.9514923 3.256814 0.66038364 -12.288112 -1.257901 -2.1973965 7.993494 -2.3211145 2.180827 14.576239 10.068252 -2.7181106 9.525524 8.431804 4.6241455 3.2859564 -7.873774 -2.2254317 -5.1715894 -3.3792505 2.75979 -5.253424 -0.5848738 6.7959347 -6.1209173 0.99902904 4.2271867 4.336076 -0.53863835 1.015695 3.0244403 0.37217385 -8.975014 1.7686276 -2.289708 -4.7169204 -11.377351 13.221073 10.773017 9.192762 -3.87732 -7.5426087 -2.2159765 3.3804193 2.0662045 -2.6523733 1.2486602 -3.912202 12.273462 -4.1656885 -2.4565275 -5.886994 0.2734415 1.6866769 2.010574 2.2978623 6.6315413 2.9216738 -6.326981 -2.776725 2.97095 -10.697967 -13.482948 -3.8579443 8.562415 4.235354 -0.45043182 -5.8124843 4.0546556 0.8601501 -8.250134 1.0020015 -4.385877 -2.4160044 11.478233 -9.414667 1.248339 1.5515938 6.3288336 14.255583 7.8977194 0.45011768 -4.9887085 -3.2356246 11.240095 -17.125902 12.84385 8.73204 -8.434357 8.667321 5.2200103 3.3188467 -15.872389 8.772482 19.619057 6.3933396 -2.3002315 -4.742582 13.610975 17.14276 -7.4060936 -4.5468087 -3.1825342 8.101499 16.840788 -15.415447 -6.1217675 6.218932 -14.6292305 -0.35159737 8.927181 -2.6921031 -21.591944 6.076679 -1.0192734 1.1365194 12.376028 5.982093 9.012852 -12.831567 -11.165099 1.7441909 -4.9621406 -8.539461 9.293054 -3.8844244 19.842823 10.900206 -9.938275 -5.8177776 3.4066765 9.240677 8.795429 -1.3369 -1.1909758 -2.6979334 9.450671 7.6833997 -6.9437737 0.31058228 2.8396666 -2.3936558 -13.670108 -1.9023315 5.41263 -1.0391611 -9.791495 3.5510554 0.739917 1.5536059 9.825381 2.6599493 2.0524082 0.75971687 -3.6498525 -0.26214772 7.1778154 -1.978595 -0.042972416 -0.8741935 1.367862 -9.337722 4.4644265 9.706801 -1.8811245 0.17715761 2.0064313 -2.9665446 7.779733 5.0909677 -3.4749253 8.1684885 -1.9648337 -4.854342 4.582531 2.7612145 -1.7990769 5.286399 2.0178943 -4.400301 2.7140298 -7.0421267 -10.02618 2.375387 -9.580634 -2.396403 6.067166 -1.3529844 4.198008 -3.0407915 4.8558874 11.186842 1.9219451 -3.4471793 -4.088233 -0.28572828 1.9396896 -0.41053843 -5.6438828 -7.398409 1.3025833 -4.2086806 -7.543556 -1.3027403 2.6528769 -0.9791714 4.869143 -0.11195807 -6.312135 2.2525475 3.0017874 7.574647 2.0769112 1.928836 -3.7977662 1.4308386 5.777249 -9.709258 0.63491535 -6.667458 -3.8621745 -8.43096 -5.3004403 6.0664344 -7.9499164 1.2983758 1.4156532 4.1577597 4.154339 3.0958657 4.9373045 -4.436359 1.2971109 14.721744 14.816356 0.18216605 3.6152432 7.8051577 4.038946 1.5069306 -15.068758 -5.7743845 -6.7776093 8.01291 9.337908 -8.358442 -0.39654803 -0.4405028 14.006376 3.661447 6.4415717 -1.1936471 17.705936 -2.8830845 0.5941815 -13.613275 3.4924939 -1.6900332 5.254659 5.876933	Desmethyldescarbamoylnovobiocin is a hydroxycoumarin that is novobiocin lacking the 3-O-carbamoyl and 4-O-methyl groups from the hexose ring. It has a role as a metabolite. It is a member of benzamides, a hexoside, a hydroxycoumarin and a monosaccharide derivative. It is a conjugate acid of a desmethyldescarbamoylnovobiocin(1-).
52952640	-1.4310393 1.2175589 -0.8779384 -2.5669262 1.0813576 -2.617298 -3.122487 2.9768262 -1.4559858 1.7114923 7.0417747 -10.523094 0.6763618 10.488029 2.3614063 -3.7439997 2.8137984 1.749233 -12.689647 3.309623 -4.255871 -3.4483821 -0.29051235 -9.029219 -2.8478584 4.612785 -2.2047946 9.233483 -5.2666903 -3.7656279 1.2744629 -2.6474733 2.7318482 7.6846805 5.542153 5.2590785 -5.2783203 9.479851 0.7249647 1.5578212 0.6508591 -4.1597786 -3.929414 -5.0747986 -4.163421 -4.1755805 2.2794137 -2.115551 2.3624682 6.116521 5.6018343 -0.15716672 5.433218 7.436655 3.3043604 -1.8793569 -0.6380752 -3.1044059 -2.1223223 -4.0038834 -2.4813035 -6.8683376 -1.2967547 8.998459 2.9844863 -1.6661727 -0.117414095 2.048602 2.1626832 0.7671609 1.8124417 -2.8114128 -4.309914 3.0758471 -2.3251157 -2.9055688 -4.8363314 8.482712 5.6951733 5.737545 -4.6207695 -3.5653517 0.08387607 5.43328 2.29533 0.0704133 -0.03466624 0.12942597 11.202733 -3.875497 -2.6013021 3.1375332 4.6358113 -1.3822837 -0.074369654 0.100676 4.02253 0.32140955 4.412551 5.021068 3.446782 -2.2160733 -5.11409 -0.7495333 -4.3794875 5.8449626 4.1667957 -3.2544563 5.101623 5.1999645 -5.5933347 4.8149276 -7.929504 -1.9078764 1.7658284 -1.2537577 0.31015712 -0.70056975 4.943771 7.232006 10.049398 2.678269 -5.7923107 -2.7710056 5.5997934 -13.164616 8.892423 4.0965495 -2.5874271 6.292461 8.33347 -4.7392554 -4.8839664 4.15305 8.706085 0.08302961 3.400358 2.493152 8.908853 4.6046333 -7.257152 -0.48324177 -1.3657331 5.5222793 10.873198 -9.4121895 -3.886028 6.968525 -8.247101 -0.28467876 3.673615 -1.6964319 -10.45831 3.4057913 -5.5697813 2.988466 5.125279 6.052749 9.823305 -3.8419685 -7.5988336 3.549119 -4.4785624 -5.8432345 11.156092 -0.51375175 5.9683466 11.055311 -3.1422756 2.5936177 4.4689894 7.2765627 1.5451994 -0.4211329 -0.039717928 -2.47994 10.787327 3.8421986 -7.849732 -6.68945 2.53005 2.0681758 -4.531397 -3.5084496 5.998607 0.9505174 -6.1402807 2.5851676 6.4208136 5.602636 4.835821 7.5485992 -0.79843765 -1.4414198 -2.4228625 0.24034718 -1.3592594 1.2414124 4.136132 -0.7246151 -5.2722187 -2.4721575 3.2819264 4.119906 -1.1831434 -5.14869 -1.817656 -1.2672546 2.481896 1.4188344 -5.745515 3.3805006 4.088485 -4.6600776 1.6670867 0.649445 -3.4916255 3.9917836 4.169751 -3.1598623 -1.3353851 -1.9350121 -5.4922056 2.381281 -13.57081 -1.9830359 3.2572558 -3.5036256 -2.226426 1.104733 1.4601884 7.7304907 -2.515565 -5.2880816 0.7151698 1.27192 5.7832985 -0.0041426197 -1.6997285 0.30283132 0.22926944 -4.5119643 0.023101449 -3.6702695 1.6407166 2.0768042 6.509618 -2.1330647 -3.1184886 3.6946313 0.7418955 1.674886 3.1152499 1.6387832 -1.6389775 -1.2850733 5.111089 -8.854794 -3.3062644 -6.2742867 0.44015086 -5.805993 -2.9334023 0.6764492 1.0343883 0.5926254 0.255405 -2.413181 4.0274434 1.9996656 -1.3312386 -4.198733 3.9427104 6.0020847 4.241128 3.6131797 1.0333761 1.3448477 6.7464795 -4.7250547 -9.767684 -4.6944714 -8.833406 2.2069023 9.277426 0.19441089 3.6311808 0.9976085 6.659364 2.5731897 6.467298 1.8047702 6.7672915 -2.5166385 3.2551713 -5.115938 2.1259136 0.4999837 1.9910476 5.4102654	Lehualide J is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(methylsulfinyl)decyl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and a sulfoxide.
5460221	2.991335 3.1965733 1.908257 -6.0985036 0.25356027 -3.4995415 -2.7484915 4.510588 -5.3060412 4.1011486 5.389632 -5.9822955 2.0745018 -2.304035 -1.5576333 -4.4564 -0.006061733 4.8122587 -6.9816008 -0.7006643 -4.0129833 -2.866052 -0.18088071 -10.659366 -2.1186256 6.477426 1.1388816 7.8985105 -4.566519 -5.2659407 -0.40774676 -5.1986613 -0.65248 5.1151304 6.7315536 4.8489704 -3.2178857 11.07146 -1.6214033 7.012601 -1.2815306 -8.075849 -0.035149712 -1.5322028 -8.0528965 1.4364817 -1.800509 2.042615 -1.3233588 4.0811105 6.2685246 3.2157557 5.864116 5.6425014 3.2404819 -5.8175054 1.1763194 -1.7236719 0.51627517 -2.6797357 -0.63475794 -8.32116 -0.30054075 9.975168 4.9775596 0.5810704 -0.15536231 -1.5585803 3.759722 -3.6821885 1.1442499 -1.4661226 -4.2464643 3.2422593 -2.3911397 0.66893995 -0.91655946 4.6079826 1.6062979 0.7425215 -4.9186006 -1.8315941 0.5749405 6.1185756 1.4195652 -0.16935393 1.1854913 2.5807781 8.406994 -5.1643105 1.7884896 5.934725 5.2428546 -1.3795415 -0.51229167 -0.8769463 1.0163748 0.09811535 4.0552473 5.2572484 4.11979 2.9166145 -4.3690357 -0.8898624 -7.8456593 4.896825 1.2578144 0.23338836 3.838681 6.907497 -3.995772 4.452359 -7.8188324 -1.9098278 0.35150772 -0.08249559 -1.3215129 3.0960486 5.2325253 7.973008 10.7802 1.921481 -3.0834749 -0.4938485 3.4398208 -12.871172 5.5147867 9.212108 0.14873752 5.7195387 9.588827 -6.8086658 -3.3259118 2.601618 5.447701 -2.2704906 4.039613 1.5756738 11.400572 0.40082002 -4.9864383 1.2222767 0.68865275 4.6336193 8.346509 -12.694463 -3.8348904 8.452491 -6.637647 0.77288795 1.0219954 -0.45038286 -6.955664 1.8511436 -3.6069283 2.39851 4.0790277 7.8173895 11.870168 -0.8061085 -9.586962 3.2607017 -3.7813625 -6.2611275 6.6362185 -0.2248654 3.2202332 8.250257 -4.1804514 6.29946 2.9256494 6.657499 -1.0429922 1.7492293 -1.5239826 -0.2472505 10.324274 3.6800618 -8.447525 -9.682243 1.9210422 1.6846032 -3.5764015 1.2418168 6.048215 3.237032 -2.7534804 0.5535749 4.0070386 7.6618958 2.0874274 11.074216 -2.2824805 -0.64599943 -1.0769067 2.2002385 1.9823772 5.563404 4.4893713 1.150273 -5.435793 -0.1783365 2.949624 2.9615314 0.96414775 -6.335506 1.0168431 -0.2024765 0.9934651 0.38160098 -4.307733 0.14210105 4.5419145 -8.265211 2.089553 -2.8917046 -5.192644 -3.3760896 6.6520724 -2.7790534 -2.7724917 5.832732 -5.001238 4.35338 -15.101065 2.1482553 -3.7821631 -0.3009997 -5.6066775 5.1920843 0.513297 1.362141 -4.081407 -3.906994 1.390573 0.47098005 9.584402 -1.1483696 -3.4544864 -0.17473337 -0.7665814 -2.2899582 2.094113 -2.0501018 2.1928935 2.7997222 1.7372127 -0.7036995 -3.7817755 7.2038174 6.1299934 -0.8410919 -1.4570497 2.1664393 1.6362123 -2.7838864 6.53442 -5.5635867 -5.920699 -4.779737 2.3946784 -4.947746 -1.2413186 -3.3990965 3.6993382 1.1070173 1.183122 -5.3897414 6.8521757 -2.6198204 -4.859396 -2.8211703 2.5233445 3.2723284 -0.4900536 9.062601 -1.856628 -2.1483722 5.0819707 -4.3143845 -5.410579 0.64349556 -3.0116136 -2.5520885 7.1173368 4.1254187 1.6091223 -1.9273199 5.4884715 5.3429646 7.7300415 2.6633334 4.500458 -0.3694378 2.8664286 -4.7762246 4.347021 0.39062288 3.524134 3.8578625	Oleate is a C18, long straight-chain monounsaturated fatty acid anion; and the conjugate base of oleic acid, arising from deprotonation of the carboxylic acid group. It has a role as an Escherichia coli metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an oleic acid.
25203074	-2.0245628 2.8937588 -0.5782871 -1.7604095 -0.06136569 -6.2305036 -7.204324 -1.5594516 -1.5883716 1.7954066 9.003685 -8.35867 2.1245162 13.941114 7.6675925 2.312731 5.9023275 1.7019913 -8.671569 6.7528973 -2.8847024 -2.2401907 -0.4335591 -8.025839 0.6069096 0.39270163 -2.026577 12.04331 -3.020165 -0.543154 2.7928865 -2.223571 4.0708494 4.307927 1.1017334 1.822311 0.55197275 3.1754768 0.28800392 -3.4380662 -2.56887 1.0002152 1.022723 -6.991659 4.634681 -7.6833715 7.827956 -6.3702126 3.118169 6.2875705 5.7790112 -3.4819818 4.138276 3.1910505 -0.656961 2.669561 -5.5472875 -1.2632825 -3.391737 -0.8785684 -5.1326604 -2.41866 -5.408877 6.3544855 2.2255027 -4.158175 -0.3239365 -0.5543337 0.0853385 3.7725253 1.459195 0.03640212 -0.74233294 0.88846684 -0.62341356 -4.192431 -7.996485 11.693133 8.883825 7.480736 1.2448287 -3.3260179 -0.9094039 1.4217535 1.1139834 -3.7036586 -1.3552277 -6.016965 13.969236 -3.8681622 -0.7551001 -5.2091856 -0.43969566 -0.3032086 2.108687 2.9733052 0.82424873 1.6594791 -3.288352 -0.59996057 1.3285538 -9.0857725 -8.782669 -2.7213743 4.6522355 4.110005 -1.0689998 -8.31982 2.1332247 2.5572107 -4.398461 -2.7337158 -3.6116543 -0.7914853 9.064216 -4.790336 1.4338781 -0.27077448 2.9737544 5.271128 4.2351737 1.5213771 -4.2091985 -0.42995372 10.1657715 -11.084908 7.39092 5.0220294 -3.6274474 3.8156927 2.4620228 0.9605339 -9.539769 0.46523136 9.271885 6.783328 -0.108977124 -1.4406989 4.2108235 7.2617073 -6.828105 -0.38224903 -1.2200392 2.764695 7.3751116 -7.683809 -2.0361342 -0.0018687546 -6.2283506 4.2759714 5.285974 -3.1822762 -13.5705805 2.2269266 -2.386843 3.5588815 5.952419 0.21963246 2.0069914 -6.6250796 -4.755825 1.0512533 -3.6800306 -3.069972 6.9859896 -3.2364724 8.900808 5.7003202 -2.2648654 -3.4906049 0.28115907 2.6588354 5.1794286 -1.2882687 1.6435577 -2.3207233 1.854048 4.377166 -6.9927883 1.999641 3.9402103 0.40788352 -7.5810614 -4.6813993 5.8749776 -3.8996077 -5.8534813 3.7149422 -0.7145691 3.5453641 4.0232477 -1.2929738 2.3481812 -0.41749525 -5.7599053 -0.25843906 3.4847941 -3.1112194 1.1994519 -0.07560205 4.8339567 -6.5397873 4.8117375 2.769022 0.55376345 0.27197137 -2.3975937 0.0054621696 2.4572458 4.4924703 -3.5170593 4.6758184 0.9854118 -2.6332874 4.496799 0.879628 -1.4198775 2.871196 -0.71577597 -2.5090764 6.8870287 -9.177345 -5.4383307 -0.9128906 -6.4507723 -3.8842764 6.9019423 -2.859955 0.80541956 -4.207526 4.32395 8.506357 2.5947573 -3.1541932 -1.3730453 2.1940317 -2.3739173 2.1001847 -1.282095 -1.2634887 0.44612688 -5.974742 -3.2656689 0.37425882 -1.1713432 -2.232317 3.4894235 0.6936292 -2.8800106 1.2902954 0.12531412 7.1391473 5.641607 0.36081022 -3.5872881 -0.6380517 2.128047 -7.873434 1.6800616 -4.6983967 -2.7549527 -3.9848132 -6.159705 1.9550006 -9.10503 -1.1379172 -2.4357116 0.83471036 2.2414632 5.831127 2.5121827 -6.109226 -0.71944773 11.8349695 10.213869 -6.5408883 3.6151793 5.7947187 0.47118753 -2.473621 -12.325572 -7.987443 -9.808908 6.1959705 7.7516074 -6.168778 4.7296314 -0.9585555 7.4136415 0.50173575 0.70326304 1.410651 9.552424 -1.9129103 2.4347587 -4.9825606 1.2545857 -4.24491 1.9014059 5.494273	(S)-reticulinium(1+) is an ammonium ion that is the conjugate acid of (S)-reticuline, arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a (S)-reticuline.
9911790	-1.9852837 6.8541393 -2.4517574 -5.388196 4.022211 -15.574529 -9.281659 4.1309156 -7.3904705 4.432556 13.162967 -13.321367 4.5231123 15.70579 11.927717 -0.027570551 6.3063755 1.0643518 -16.883167 8.076181 -6.1069126 -9.185129 1.1278194 -12.5974045 2.4728823 1.5088444 1.3745328 13.348381 -4.124362 -3.525022 -0.28108525 -4.054543 6.193884 5.646957 0.56827825 4.2805147 4.8581285 2.8272507 -0.31624177 -3.6178098 -5.26758 2.9422836 2.046763 -9.403739 2.8528888 -5.3436418 12.851549 -6.4881926 1.6189253 9.522212 10.303118 0.95424604 3.658157 3.4454632 -3.0470166 2.6838355 -12.588984 -5.5864453 -3.4792953 -1.3555901 -6.0860085 -1.4628195 -3.3566062 2.042548 0.98604226 -1.935951 0.7789915 0.9122764 -2.9999933 2.8445477 5.2927585 1.7824283 -0.41775885 2.45675 -3.4689462 -7.6122513 -12.219021 16.324726 13.269364 9.52483 5.703107 -5.7298017 0.42265242 -2.122404 -0.55048347 -2.9518228 -1.0045775 -6.401056 15.236508 -6.1013575 -0.34586513 -12.454977 -0.98108554 -0.39340353 0.98872197 0.061628893 2.233678 1.5213062 -12.313446 -0.08236526 1.2414086 -11.28997 -11.868897 -2.246706 9.581158 3.9104702 -1.4234492 -7.73241 5.432948 -2.1705577 -6.43472 -4.7663603 -4.165394 -4.1211386 12.5986805 -7.9482965 4.645385 -1.3388734 2.8898704 11.491956 5.6770372 -1.0453992 -6.9066963 -4.2843595 15.419199 -13.146524 6.5863733 11.516126 -4.6706944 2.6108785 3.9132168 1.1482868 -12.481182 -2.8699932 14.188624 9.347043 -2.9309084 -8.268503 4.543349 10.437848 -3.5394378 -0.06391674 -0.2392295 6.8208 17.371351 -12.319613 -2.3125217 0.99599695 -12.192191 2.490605 14.874996 -6.720478 -21.986095 4.356761 -4.886378 3.2828836 7.8811226 -0.33428442 -0.6125317 -14.413939 -3.46751 -0.27256358 -0.5027449 -5.400357 12.819526 -2.2342994 17.268011 7.018666 -4.0636616 -10.357301 -2.5641263 3.094164 11.728225 -2.811539 3.6262946 -3.4275908 6.2369695 -0.7228407 -7.321524 6.918837 8.238846 -1.9851419 -15.923734 -6.7839212 6.3514714 -2.4092772 -9.57899 0.029150426 -2.68523 2.4227648 9.438086 -3.0180972 0.84679323 0.9542396 -10.352822 -1.032442 9.375995 -3.5008297 -1.5076824 -1.934298 6.1419854 -15.317185 3.8515851 4.1750937 0.8542603 -2.6020374 -2.1707623 -5.7812047 10.226768 3.7019606 -0.9128789 10.819184 2.7529335 -3.4475427 6.5671916 2.6320007 -0.65208435 4.2292333 -1.7375263 -7.7362394 4.4970684 -14.655416 -11.738499 -4.02839 -9.701275 -1.6785204 8.046665 -4.549 0.3435108 -5.799489 8.108588 16.200779 6.4657907 -3.2558274 -7.349887 -1.5766705 -6.753095 2.4254158 0.18782935 -6.3110304 -0.30296364 -8.464656 -6.2833614 0.9113645 2.188331 -2.3772383 1.566182 -0.9729456 -4.8041873 3.211153 2.8338385 14.3937435 2.3788126 2.821962 -6.225474 -1.5209887 6.3682704 -8.038301 -2.2183483 -9.610265 -1.6424966 -8.541449 -9.77398 4.328199 -15.238558 -0.33256495 0.18764226 1.5018361 1.0481988 8.344259 3.1702185 -5.5481305 -0.9275942 15.482279 13.629537 -4.6269975 7.04045 11.075818 3.4901521 0.07625173 -14.695164 -10.5513315 -7.5789595 12.226047 9.068363 -7.807866 5.8607135 -1.5249089 11.602491 3.4185128 -0.56642944 1.1372974 10.47448 -1.3651575 3.3987803 -8.605012 6.4452634 -5.6247396 3.1949368 6.5460744	(+)-cis-epsilon-viniferin is a stilbenoid that is the (+)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (-)-cis-epsilon-viniferin.
7085	-1.4856424 4.6458263 -3.308731 -2.2296712 2.0298915 -4.9641066 -7.5557103 3.4125257 -5.738252 4.8929334 8.448286 -8.665645 -1.2153279 10.6038065 8.825137 -3.584194 2.778842 -1.2137036 -10.645048 4.1809115 -5.2908816 -3.9125538 0.99201185 -3.2759635 1.4589721 0.5142553 -4.5451937 4.469355 -0.59315467 -8.449972 0.92486036 -0.046016127 0.7230261 4.7352657 2.2712135 3.5178576 -1.4906156 5.765178 1.8364747 -1.9318837 -1.9664829 1.2706009 -0.25645047 -6.4737024 2.1033611 0.7065134 9.528044 -6.0996413 0.59738433 4.478963 7.4537544 -2.9948452 5.6738176 2.8350658 0.45034844 1.0923218 -3.4109325 -4.7097692 -5.361655 0.12367639 -0.96129334 -2.381856 -1.0810146 1.8108425 -2.2101502 2.5545015 1.432015 0.14293817 -2.8356032 2.2926102 1.0906389 -2.6836994 -2.4474282 1.9020066 -2.5024 -2.1633618 -3.694023 6.796499 9.388471 4.1150827 2.2325559 -2.3477707 -0.2313714 0.78622097 3.0440147 -0.442847 1.9842947 -1.0092 6.5895333 -2.1500766 -0.8436679 -6.657981 -1.8485283 -2.3688154 1.32636 0.8527535 0.63488257 0.14150959 -1.6482935 0.68365335 -3.7108347 -7.5217385 -2.682721 -0.29025728 2.3298745 2.7988267 0.60418457 -4.7626987 2.7145412 0.21885538 -8.338468 -0.035789914 -5.007379 -2.846861 6.107181 -1.0324477 -0.076646194 1.2404606 -0.33327153 7.1528974 5.204169 -1.6367451 -1.9171335 -1.4949555 8.14436 -8.246154 5.6452646 7.4091597 -2.419034 2.7013402 3.962939 -0.70334244 -8.038354 1.9134026 5.7744646 4.9633765 -1.1474092 -6.518864 1.1307098 4.2229033 -3.9449959 -1.2280947 -0.8066734 2.4791148 9.02789 -2.9910161 1.2615476 0.81401587 -6.9072537 -0.1562311 8.124279 -7.3654304 -12.295212 3.0783365 -4.555475 -2.7389457 1.0519373 -0.8005103 1.1353185 -7.282141 1.2486087 -0.21028231 -4.889939 -1.1704 9.5761175 -1.7104704 8.193287 7.071517 -1.6242617 -1.1760916 3.399768 2.11095 5.261302 0.9133775 4.6103168 -2.6312768 6.566611 0.6543518 -6.773344 2.067787 5.129053 -0.24578756 -6.9917774 -3.5395384 2.76777 0.1119529 -9.9124365 6.5391264 -1.732949 -0.16768691 7.4747796 -1.38804 -0.9820945 0.6540489 -4.46123 -5.315102 2.8789918 0.24868901 -1.7503097 1.1232331 3.4503431 -8.987057 0.6046464 1.0035145 -0.14891833 0.5707121 0.17813845 -2.1856604 4.3411484 3.272328 -4.1809773 9.123185 3.816307 2.4141507 5.9948034 2.6102853 0.24443625 6.7014627 -3.2761645 -3.50379 1.0842717 -10.3061495 -6.84621 -5.8725777 -3.9009826 0.036017954 9.425079 -4.863094 4.0042853 -5.202793 4.309831 10.396964 2.8503115 -2.9011464 -2.0009036 1.6266787 -4.7464576 1.5067635 1.3473663 -1.8495768 1.4657428 -5.93981 -4.4847436 0.5524859 -3.5930624 -2.0202973 6.3503118 0.49381852 -6.8937206 2.2753034 0.57342696 5.678851 7.806114 1.6837801 -3.1018717 0.20031384 4.455034 -1.7266762 0.4007635 -10.258338 1.9281129 -1.6448524 -4.6916795 5.3648415 -6.4217424 1.2652268 -2.4533086 0.16957313 1.9620457 8.463553 2.3153179 -3.0005531 1.5936304 9.566333 10.917812 -6.105994 2.985871 7.3298597 2.9148335 -2.3092573 -8.726922 -6.1043625 -1.9228716 9.531721 3.441422 -1.5557755 5.2289896 -2.7332816 4.952033 2.3712735 1.482856 1.7756793 5.9828935 -4.080199 3.995664 -5.262423 1.1703595 1.9864352 1.3864233 1.5417252	Pyronin Y is an organic chloride salt having 6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium as the cation. Used with methyl green to selectively demonstrate RNA (red) in contrast to DNA (green) with the Unna-Pappenheim method. It has a role as a histological dye. It is an iminium salt and an organic chloride salt. It contains a pyronin Y cation.
3393	-0.49140146 7.451613 -4.109971 -1.6305947 2.9618006 -4.3045187 -11.49172 2.9120734 -7.0090647 3.5675635 6.5400004 -7.4728 0.6304462 7.5460315 0.9201822 -3.1202638 4.065385 2.7864046 -10.425813 5.606451 -6.299838 -1.7724092 -1.561308 -8.471514 -0.37083605 1.5617818 -2.2021122 6.4537115 -1.0697006 -7.6146417 -1.3083463 -0.53942084 0.7763138 6.0504827 0.6739563 5.3517027 2.5624614 5.1268106 -0.22144745 -1.3521781 -2.8178096 -1.4093664 2.320319 -6.147645 -2.3937058 -1.6466568 7.206216 -6.773758 0.15799719 1.0405377 7.1751995 -0.040131673 5.045369 4.767861 -4.322736 -0.36119467 -1.3917323 -7.2226486 -5.998204 -1.29128 -1.169659 0.1588936 -0.6306272 4.808868 0.01987927 2.2564132 0.19886495 0.3314638 -3.6604486 5.9936647 0.6831318 0.26383513 -1.0956961 -0.1530064 -1.9178997 -3.1242325 0.4488178 7.913612 12.8000965 7.7102447 3.7300727 -2.914586 1.3238083 3.1553571 -0.9256557 -2.0135365 3.9888086 0.24164733 12.970853 -4.0906506 -1.7048886 -4.4284587 -0.87688434 -0.6821248 -1.3190573 4.5793476 -2.2370849 -0.9074747 -2.8009286 4.3888335 -2.2881064 -5.7833548 -6.2696686 -0.83485657 1.0739495 4.254956 2.2290585 -2.0282242 -1.6995101 6.3957734 -4.3287816 -3.592009 -6.664199 -5.6711726 6.6523094 -3.8645759 0.82822096 5.063678 0.3300499 7.4534235 4.6087093 -3.5301402 -7.2524185 -1.0230501 8.930304 -8.526285 9.719158 6.7620716 2.300845 5.73529 9.973894 -3.813791 -12.2362 5.9886 11.881301 5.826178 0.5219065 -3.272594 3.967673 6.349266 -4.5427647 1.5764062 -0.05419452 2.7364385 8.178559 -9.167275 -4.588111 4.9032464 -6.428925 1.9458516 8.579111 -6.7297997 -11.236349 2.8064737 -2.3481054 -3.7359145 6.604508 0.9746068 1.2431283 -6.753471 -1.1609133 -1.3072922 -10.768525 -2.243125 5.771298 -3.975899 13.165981 5.169974 -3.833456 -0.9184121 0.44774604 -1.9051843 9.803572 -0.6355303 5.1114945 -6.0597134 6.705285 1.3586688 -8.951581 1.6287031 8.213472 2.1363478 -7.1344976 -3.637575 6.249 0.22484694 -8.79812 8.0965 -2.1010263 0.43298185 9.577349 -0.007618863 -1.3963525 -1.2767967 -4.315809 -3.8130574 2.721972 -1.976606 -0.7813757 1.4368842 5.0738516 -11.003355 0.54661256 1.6381748 1.2603894 2.5482209 -0.021782503 -3.8306 4.3525233 2.154224 -3.625818 11.268812 8.207208 3.107627 9.071793 1.2398218 -3.5499616 0.8707053 -4.6031957 -2.5829842 3.9493594 -11.870881 -7.1663265 -2.7863896 -9.9557705 -0.52696884 7.555786 -5.948399 4.941341 -5.5396504 3.727177 9.962515 4.316036 -4.1330814 -0.24559265 3.1384804 -1.4431443 2.0014596 1.97895 0.2997454 0.27212542 -8.081445 -5.544094 4.0685353 -2.0498505 -5.009989 9.420655 2.015291 -7.246119 2.611559 6.0839925 6.2256293 7.8529954 -2.2930665 -5.8695974 -3.423586 5.5718694 -4.761295 0.8765906 -9.359766 1.1252455 -2.0707026 -7.4274764 3.9513073 -5.8981953 -1.1370249 -0.36442125 -0.8092935 3.4491901 5.218147 2.981001 -3.1514769 2.8048267 9.6064005 14.274845 -4.5290422 1.0094626 3.939104 -0.74374497 -3.5889196 -10.502849 -7.982989 -4.980371 6.8200474 4.429589 -0.41902417 4.840252 -2.9400015 3.919706 0.37871256 1.7119393 3.786419 8.933607 -4.9890037 5.9157968 -7.3785973 4.2338295 4.8110833 2.2716057 4.9565806	Flurazepam is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a 2-(diethylamino)ethyl group, 2-fluorophenyl group and chloro group at positions 1, 5 and 7, respectively. It is a partial agonist of GABAA receptors and used for the treatment of insomnia. It has a role as a sedative, an anticonvulsant, a GABAA receptor agonist and an anxiolytic drug. It is a 1,4-benzodiazepinone, an organochlorine compound, a member of monofluorobenzenes and a tertiary amino compound.
71768127	3.0982287 3.4450042 1.9711727 -8.236964 1.7396042 -6.171233 -2.015378 7.323555 -6.2054043 3.776399 5.6442704 -10.440068 1.2008003 -4.610338 -3.2396436 -4.9257784 -3.9690638 5.9068866 -9.289023 -1.2713048 -7.8201036 -5.5049787 -0.41184798 -15.758211 -2.6793122 9.73413 1.2861515 8.34272 -6.531733 -5.608933 0.81611675 -6.6150856 -0.6763977 6.070199 7.0016046 6.4453874 -6.437888 15.640906 -3.2547228 10.310486 -3.345513 -11.340934 -0.27045998 -1.6355057 -10.702475 0.04869079 -3.5607767 3.5815318 -1.410523 7.42145 8.612326 4.4092875 6.3100986 6.879935 5.799445 -8.111719 2.7471993 -1.868522 0.9624859 -2.5994515 -2.646232 -12.079621 1.2490401 13.363475 7.5646315 1.1567672 -0.87616986 -1.7379481 2.8390799 -2.656742 -0.027205773 -2.3804507 -4.9764266 6.4969645 -3.252648 0.24269274 -0.3427029 5.270698 0.79460466 1.2540041 -8.395852 -3.094765 0.6091045 6.9587717 2.7413676 -1.3601966 4.04237 4.412478 12.559501 -5.2949996 3.1376445 7.5521116 5.3832383 -1.6836985 0.65242934 -0.66172814 1.2558378 -0.7080982 4.7872176 9.268756 6.63515 5.705919 -5.922287 -1.5705955 -9.883104 5.8094625 1.5750371 2.7572713 4.1187987 10.008659 -5.3010263 6.557058 -8.255183 -1.0837252 2.5497522 -1.8594468 -0.47486615 3.8069963 7.6722026 10.909231 13.452345 4.5144167 -9.155653 -1.2326839 3.4054658 -15.198053 7.364709 12.426762 1.8893604 5.284622 13.715995 -7.948588 -4.6879997 4.4340243 7.4837213 -2.4790294 5.803748 2.8644679 15.153422 -2.547128 -7.93701 1.6473503 0.67859 6.596722 12.708518 -16.47476 -5.404049 11.544401 -7.675161 1.8042091 3.307833 -0.075599164 -7.4530206 2.763392 -5.7252345 4.188264 7.6019216 11.047251 15.027239 0.6970385 -10.526382 3.0401227 -6.188624 -9.087426 8.455832 0.86102235 6.5361934 10.141192 -5.094854 8.355049 3.8926334 10.681198 -2.061496 0.679715 -2.647142 -1.5019293 15.129777 6.2436643 -14.28915 -16.681622 2.6220653 1.6493942 -5.9317513 1.964126 8.048753 4.6588564 -2.998173 0.8102416 6.919672 11.217494 3.3618128 14.920376 -4.1106267 -0.8456603 -2.0087094 2.0716364 0.25631246 8.173431 5.6352997 0.97347 -8.611498 -0.91966 4.0838695 4.0016885 1.9119292 -9.751828 1.3512536 0.80145586 0.68856126 1.2317126 -4.500766 -1.798981 5.829645 -9.758293 0.7177559 -1.3327186 -9.763647 -2.3185725 9.188185 -4.420678 -3.9378467 6.3005857 -5.850996 5.0641727 -21.037313 1.863652 -5.3627667 -0.06381931 -8.294896 9.339068 -0.7650006 2.8682082 -6.726381 -4.6348934 1.3642746 -0.31873894 12.450961 0.3527146 -4.1357346 2.152596 -0.6854845 -4.0857835 3.6231768 -2.7772563 4.6902466 3.9120102 3.105638 -2.6473088 -5.091512 8.124481 6.8928943 -0.86328495 -1.8686891 4.0457916 0.3825011 -3.2533243 6.636023 -9.372832 -7.2543178 -4.550047 1.7285177 -6.412942 -0.2890325 -5.019749 5.736244 0.34132573 0.8218123 -7.9113226 9.51267 -3.7671318 -5.732538 -4.518922 1.5653758 3.8315792 1.3179171 11.517635 -4.027553 -5.067009 7.4151945 -5.4814286 -6.3258815 -2.2642486 -4.5284295 -3.1300704 10.43984 4.2300496 1.7497249 -0.26319593 7.0796537 6.4485545 10.508884 3.2431903 6.706653 -0.81639785 3.0651488 -8.99947 6.298505 -1.0282292 6.12827 5.7145844	(R)-2-hydroxylignocerate is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxylignoceric acid, obtained by deprotonation of the carboxy group. It is a very long-chain fatty acid anion and a (2R)-2-hydroxy fatty acid anion. It is a conjugate base of a (R)-2-hydroxylignoceric acid.
2331	-0.81827617 3.315931 -1.5529112 -1.7865129 0.5937879 -4.622484 -3.3652778 2.0981307 -2.66699 1.9190713 1.773392 -2.411022 0.20984635 0.3277766 0.86412936 -2.2081919 0.9418347 -0.16822597 -4.1817036 1.7270752 -1.3000464 -0.42844003 -0.2949339 -2.2788146 0.8772094 -0.76444876 -0.80572796 2.2267578 -0.5458255 -3.3041873 -1.281607 -1.0685343 0.9608623 1.2037058 -0.30883628 1.4866995 1.1315789 0.9209207 0.46326905 1.1981249 -2.6749408 2.0741272 0.9386886 -1.8871577 -2.5648172 -1.1736982 2.139895 -1.0385914 -1.6784999 1.185482 3.3959198 -0.09366596 0.81919503 1.0077522 -1.1655986 -0.94472736 -1.4486711 -3.3940392 -2.9539075 0.055545375 0.6325344 0.15188609 0.2926375 0.17000633 -1.5326223 2.484139 -0.39354438 0.30639884 -1.3147726 1.872019 0.44639876 1.8279141 -2.2311153 0.40943688 -1.1002909 -0.8880066 -1.4332814 1.2110479 1.1495075 3.9768271 0.6493826 -1.946156 -0.47359982 0.67832565 -1.2343826 -1.1995885 1.0548344 -1.3907176 1.549418 0.29200476 -1.0457908 -2.2999833 -0.4499504 1.3876517 -0.10891478 -0.18484172 -0.63863564 -0.8470953 -3.3612778 -0.7298573 -0.9066403 -0.9369315 -1.9924977 -0.9452415 1.325968 0.06823078 0.95961523 -2.4134624 0.16242644 0.29758227 0.34086707 -2.2422912 -2.1180553 -0.7711854 3.5615566 -1.7453417 3.620006 1.2978961 -0.13084717 2.205319 -0.41235244 -1.0145941 -1.7440008 -0.05266556 2.3661861 -2.3846178 1.6199481 2.2853317 1.2224315 -0.050066277 3.5144353 0.5070508 -3.2983723 1.6950444 2.0588536 1.326659 -1.7709216 -2.127148 0.32934755 2.179195 -0.09317088 -0.4686742 -0.11274499 1.1484835 4.5807776 -2.301685 -0.5071085 1.2494941 -3.0377412 0.91850626 4.573266 -2.4652376 -4.5406775 0.772451 -0.24453105 -0.15568754 1.8389759 -0.58558464 0.6522126 -3.6916194 -1.0801572 -1.1287843 -0.9396523 -1.3049585 2.1686857 -1.7711692 5.4054575 1.7771453 -2.1414092 -2.155154 -0.91433305 -1.0140779 3.1774333 0.42078835 2.0141416 -2.29863 1.988357 0.22236407 -3.0879726 -1.4822927 3.8186672 -0.30896497 -2.6690814 -0.58518624 1.4158043 0.5557799 -3.6744037 0.87307334 -0.7562715 0.14996484 4.039272 -1.093854 -0.4807884 -1.0202715 -3.6106086 -0.7436016 2.743661 0.55884403 -0.22556189 -0.15854171 -0.9557967 -5.001816 -0.041056022 1.9322366 0.4183405 0.11348069 1.9057293 -0.09583254 3.043839 2.2244473 -0.23262556 3.5516772 0.650553 0.009448092 2.7167048 0.7424408 -1.6268499 1.1273042 0.24738967 -1.099148 1.3124279 -3.2029943 -3.0624967 -1.0850571 -3.264715 1.1546376 1.6575456 -1.511121 -0.17830661 -0.7210986 0.68945014 3.5646248 -0.09726174 -0.33280107 -1.0963106 0.74877167 -0.82052445 -0.77991986 0.83106047 -0.96620446 0.22591886 -0.7488574 -2.0711844 0.94242346 -1.7474451 -2.740426 1.8819084 0.3712382 -1.893102 1.1428525 1.8684217 2.3455563 0.84569156 -0.09707111 -1.4307052 1.9159567 1.5630726 -1.6751924 0.7154312 -3.0866358 -0.80819076 -1.5321424 -2.6265223 0.56972784 -1.7447131 -0.7240823 -1.199591 1.8292403 0.5497855 1.5171841 -0.110314935 -0.9087825 1.7152901 3.6355994 3.3365893 -2.0122075 1.2079877 2.5040412 -0.784799 -0.250836 -2.5943637 -3.558927 -1.4609114 1.955222 0.6118274 -1.3543792 2.61335 -0.5256586 1.2198074 -1.4457151 1.5496584 0.48462233 1.8518459 -0.7544272 1.0359211 -1.9140122 1.4611586 0.5470545 0.83830893 3.1976728	Benzamide is an aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides.
71768151	4.919334 12.16067 5.3277073 -8.233121 0.47505915 -9.173864 -6.6026225 4.4885697 -7.9847393 8.771416 16.747484 -7.6312685 3.868523 0.5742825 1.234868 -5.272273 4.0009394 8.041527 -15.486583 3.340077 -5.088463 -3.4751096 -1.8021035 -12.02993 -7.458186 6.646314 1.1182148 14.302203 -7.4053187 -8.317074 0.15502895 -8.199579 -5.7022943 5.904117 17.375937 8.574269 -1.1174247 14.692939 -0.70499617 5.2340274 -0.68117785 -12.206152 -3.6698525 -5.727708 -12.364642 3.4693835 1.6256737 3.4783745 -4.1440806 6.430105 13.936305 5.024247 10.535598 6.6705437 6.3186646 -9.549205 -0.7505193 -0.10727227 -3.115927 -6.3249564 0.7833664 -12.291564 1.5979723 15.741163 3.7638655 2.2436068 3.413436 -2.5568893 8.45212 -8.541388 3.1795757 0.7022989 -7.411798 3.823525 -2.855439 4.5234685 -6.799974 11.07865 4.6885448 4.6082797 -6.5484424 -1.0952977 1.8398553 10.3169565 1.9725692 -0.9280688 4.1640177 4.1314135 15.837366 -8.770988 2.3759677 4.3610005 9.322536 -3.7463794 -5.1988745 -0.85585713 3.5297112 0.01993259 5.2770166 4.9017916 7.732843 4.9499435 -7.763002 -2.6926835 -11.090824 4.45013 1.5107917 -1.3139595 6.462281 11.616359 -7.9110894 -0.08738813 -13.382181 -3.577192 3.434245 3.8287306 -9.554953 5.6601825 9.434654 9.965553 19.01868 1.1808832 -3.377136 0.2602871 10.791984 -25.082775 14.921105 18.405489 -3.3502722 14.428561 13.257172 -7.714271 -7.230096 6.552724 12.60606 -3.7108018 6.091187 1.357619 17.990454 6.198883 -5.062706 -0.42791346 2.6635637 6.715878 14.778822 -19.694597 -2.6147912 17.295227 -12.313104 0.73328656 2.4503825 1.196847 -14.078886 0.73792696 -3.1028874 4.421813 4.915581 14.262004 20.270193 -4.31394 -14.766834 5.526931 -5.8909965 -7.451612 12.432575 -1.3349082 7.1879587 11.651172 -9.215469 9.656357 5.250119 11.625191 -0.16146177 1.4131519 -1.9198011 -0.05759363 18.74473 5.7482133 -7.813208 -10.321161 0.04721047 3.7135546 -5.9897585 -0.090173624 8.37094 3.0998666 -2.165164 -0.8237283 6.8714795 8.235079 3.5523117 18.033072 0.19752334 -1.4983853 -0.17224908 5.4211726 6.8033676 5.671632 5.032502 3.6588418 -6.187216 0.5416488 5.4981575 4.226455 5.9119325 -4.7601295 0.32598215 -3.643589 3.2150772 2.0742075 -6.3133783 0.44802064 5.986899 -11.353906 0.05388628 -2.4390764 -0.76739967 -4.994527 12.871316 -4.550834 -5.475102 10.606835 -7.5805182 6.3884797 -20.979122 3.0518436 -10.091556 -1.5248611 -6.2363706 6.487604 5.348143 4.881276 -3.2045634 -7.315517 4.365656 -0.059161857 16.372593 -3.2103188 -9.805292 -4.589327 -0.09244311 -0.67391646 3.4275706 -5.6008205 4.0748286 4.271687 -2.8768365 0.18912402 -4.455831 14.734259 10.142827 1.5387896 0.21663967 0.86908454 5.7924542 -5.2947164 9.914229 -9.646768 -8.820163 -5.2490115 5.9471045 -5.9436545 -1.4490862 -6.033081 8.231644 0.39277864 5.7692566 -3.9462972 11.113665 -4.701244 -6.2286806 -0.5149621 2.077729 -0.19177297 3.9120498 17.887909 -1.3612316 -5.1997886 9.023754 -3.6875787 -4.2421227 3.0247648 -8.037203 0.25373596 12.0901575 6.4029284 2.1780415 -7.5699105 8.778287 6.898774 8.410666 2.1030247 8.061322 -4.0263977 7.652763 -5.45306 0.10245037 1.6512089 2.62935 4.863483	2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-arachidonoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It derives from an arachidonic acid. It is a tautomer of a 2-arachidonyl-sn-glycero-3-phosphoethanolamine.
78165	2.0250063 2.495926 -0.72867894 -1.0671008 1.59739 -2.3025787 -4.9390965 2.927014 -2.263627 2.5035908 4.7403984 -3.889553 -4.270931 4.081918 0.4096313 -2.5896986 2.3816266 0.48031998 -2.4073653 3.7608328 -5.1753845 0.27946657 -5.5262785 -4.033638 -0.37057877 -0.045733184 0.47788066 4.8944874 -4.1102333 -0.95563346 0.07285613 -0.12101632 -0.8105335 4.7108703 2.1968067 0.7796223 0.5887475 4.9484563 -2.798886 -2.7403286 -3.2350948 -2.4965487 4.4568224 2.5397167 -3.0840793 0.36703384 3.378967 -3.7297146 -0.8259851 1.7345088 1.1446531 1.0410204 2.7870362 0.26716745 -3.2729225 2.2845566 -1.8365992 1.7177427 -2.6092782 -2.0790293 3.610435 -1.7209061 -0.44562596 3.1649148 -1.3218517 0.41509688 -0.075592056 -0.54264164 1.8592284 0.11338374 0.74585783 -2.1284187 0.29107594 -0.510054 -0.33630776 -2.0899956 0.16364768 8.068505 4.1487603 3.8064687 -1.7255275 -3.53618 -0.80457443 3.2660258 1.5141461 -3.494882 -1.2002974 1.1700039 6.704046 -1.5995777 -0.5509257 -0.7836182 -2.795544 -0.06633315 -3.1516852 1.7526668 -0.9771755 -1.8791045 -1.4493161 3.4868367 -2.056463 -1.1997701 -4.3380146 -0.049982965 0.5742263 2.3294334 -1.2517669 -1.2825632 0.8850801 2.5102298 -5.1824875 0.7828544 0.12399195 -1.1005846 4.729611 -2.4480875 -1.7971506 1.4214865 0.15192345 6.306968 1.5880709 1.3069891 -3.504092 -0.5309936 2.3618727 -3.6975656 5.321814 1.5617706 0.5611732 2.7960422 1.6484765 -1.4715618 -3.8244157 4.809478 2.9156833 -0.5479299 3.8404806 -0.2899013 2.172149 1.7839895 -2.2277834 0.28110135 3.149118 1.6625452 3.6129522 0.13080564 -4.2527056 5.8217216 -1.8555914 -0.40600723 2.257307 -2.3272004 3.3016906 -1.6776673 -1.3407854 0.5799009 1.0172732 0.95780087 4.2732825 0.23675382 -2.191634 -1.4183807 -6.1576767 -0.35743046 -0.1640783 -2.6142852 4.5573964 1.4601086 -1.6360364 -0.11022125 1.1360812 0.35187125 2.4389594 -1.8163387 -0.83993477 1.0432979 2.3335257 3.5694957 -3.7841454 -1.1286024 1.0750624 3.563628 -2.1975064 1.495794 2.2832875 2.8541343 1.7077639 0.6119737 0.50097066 1.6343843 4.914288 1.4218678 2.3446343 1.6322551 -1.7605246 -0.42651284 1.4235651 0.73008823 0.39179143 0.93344074 -0.012703018 -2.5477693 2.147581 3.0669942 2.044682 2.9206436 0.9746077 -0.07032154 -0.666684 3.930665 -0.52281 -0.98506963 -0.8594915 -0.39127725 2.9856434 -1.3549501 0.7400195 -5.047686 -4.3133287 0.096915334 0.85846984 -1.3995291 -3.4511378 -2.0339165 -1.0243125 -3.1413677 -0.8116792 0.8554133 0.42720723 1.3684621 -2.2594771 0.083503075 0.94418764 1.7385007 1.0597286 1.3397393 1.2490752 2.1906195 -2.5263689 -1.0458612 1.2487019 -4.081977 -4.290862 0.36818042 -1.7704302 -0.23798819 3.7924347 -0.5594938 -4.4920993 -0.09815475 4.1430407 2.3379304 4.8837366 0.09390333 -2.779423 0.0661042 2.0538673 -3.3509915 -1.525937 -3.8383493 0.15200225 -1.5408833 -0.24382469 2.7269578 -0.8505032 -2.7764552 -1.2799153 -0.0053070188 2.1251438 3.2982981 -1.5067356 -1.0315025 -0.47449356 2.0963895 6.5759 -0.9523222 -2.3953943 -2.216267 -2.4853954 -1.9988875 -5.183016 -0.99021804 -1.982452 1.597661 4.720141 -3.6007857 1.102652 -1.0695168 3.6488423 0.8709469 3.2962584 -3.0519855 5.791606 -1.6216857 0.45739245 -4.780928 -1.3212147 -0.23892228 1.3176129 2.5971017	2-(N-morpholino)ethanesulfonic acid is a Good's buffer substance, pKa = 6.15 at 20 ℃. It is an organosulfonic acid and a MES. It is a conjugate acid of a 2-(N-morpholino)ethanesulfonate. It is a tautomer of a 2-(N-morpholiniumyl)ethanesulfonate.
11297	-2.230371 2.5679698 -1.1355833 -0.21750736 3.2086709 -4.4116707 -3.8310976 2.2856853 -1.5702738 0.77358705 1.1202297 -2.9737737 1.3368078 4.7026296 2.5932224 0.058197588 2.3165953 1.7565509 -6.503766 2.9565573 -2.6358402 -2.1559305 -0.4774662 -4.220533 0.70769584 -0.3263523 -0.7621593 4.380037 -2.1701474 -1.5986068 -1.4317707 -0.6856751 2.2915864 1.0276608 1.0615726 1.9669234 0.44018775 2.2188444 -0.8210517 0.5972245 -0.35844418 -0.44335127 0.38919127 -1.9865001 -1.7683127 -1.3135777 3.814417 -0.070443064 0.1844042 3.3283179 1.998007 0.5896609 1.8914065 1.5477415 -2.0156531 -1.8409411 -1.5449029 -3.8985133 -2.6368155 -2.0287633 -2.762622 0.1549618 1.3382106 0.84518874 -0.97469825 1.1254773 -1.9255885 1.0154184 -0.621885 1.801139 0.37942442 2.0544639 -1.3362076 -0.15054199 -1.3538895 -1.1560935 -3.2498522 3.699965 3.9266102 5.75014 0.96145797 -0.5653462 0.4396515 1.3388674 -1.5292348 -0.30396497 2.2613997 -1.3265648 4.4221797 -1.2369432 -0.98610353 -0.6578142 -0.9605725 0.38310766 -0.05964676 0.5705099 -0.7869873 0.1352284 -3.957952 0.46621048 -1.1320062 -1.3033395 -3.8918571 -1.6539098 3.5695994 -0.17193972 2.4047732 -3.367625 0.8847935 0.65350103 -0.9622072 -3.2900941 -2.8521378 -0.7827569 4.804749 -4.0871935 3.793071 -0.13595971 1.3237032 4.875221 1.9735184 0.18685098 -4.964993 -0.13759385 3.9142818 -4.2475767 2.7741258 3.0532317 0.25155222 2.848867 5.0195756 -0.75724435 -4.2031035 1.7396234 5.5304923 2.3183815 -1.6592954 -3.5294623 3.3183846 5.887579 -2.8701499 -0.30720192 0.41535884 3.4230375 6.3123827 -4.162142 -1.3329412 1.8594435 -6.2494354 2.6480997 5.2538843 -0.55850804 -8.005792 0.7536692 -2.4769206 0.9999274 4.717868 0.7601003 1.3834385 -4.869903 -1.279824 1.1954894 -1.7359915 -3.876137 3.946056 -3.113171 5.207921 2.0620286 -0.5498388 -1.572931 -1.5906922 0.44121546 3.4934862 -1.8698375 1.9831232 -2.1449656 2.3863199 0.45743474 -3.5182383 -1.6476094 6.031903 -1.4875679 -3.048117 -2.4753091 5.0187397 -1.1376543 -3.24984 1.7122768 -0.4080409 0.8461308 6.2338467 0.64014244 -0.6778998 -1.038818 -4.8281837 1.1632714 1.616961 -0.23910344 -0.58067596 -1.7107466 0.39733893 -7.3365803 2.6601512 0.667097 -0.52359766 0.28357553 0.008853123 -0.6381426 3.3927758 2.1476889 -1.6595404 5.0976973 0.58575606 -1.2462385 3.0311863 0.31091863 -2.2285888 1.4955225 -1.2031761 -2.7974877 0.8223091 -3.7980933 -2.3160725 -0.5416336 -5.865182 -0.8950395 1.4982836 -2.2919173 1.5821335 -2.632008 0.6204007 3.7147193 0.51854354 -0.69335836 -1.571187 0.4486962 0.84423673 0.3591716 1.3235656 -0.1668913 1.0042205 -3.177808 -2.0631375 0.039643098 1.6612198 -2.092815 1.6101649 0.53649855 -0.4364259 3.0361996 1.8651057 3.1926498 0.5042153 0.17756604 -3.23153 -0.55291533 2.2109385 -6.8944974 1.0657653 -3.051379 0.11813502 -2.3985877 -3.7615788 1.0816555 -2.8770797 -0.5448276 1.3575802 0.6205642 1.1394113 1.9810894 0.8596582 0.025769904 0.34207788 5.5191793 5.724602 -1.138959 3.0512254 1.4742068 0.016484305 -1.4329813 -2.9584792 -5.8950267 -4.1271935 2.3987525 3.4163353 -4.6749563 2.5413156 0.21398753 3.923593 -0.9740716 1.8010157 1.0817161 4.449787 -1.3877037 1.3112409 -1.7911441 1.1380838 -0.17698419 1.4329674 2.8284729	4-hydroxytryptamine is a member of the class of tryptamines that is tryptamine in which the the indole ring has been substituted by a hydroxy group at position 4. It is a member of tryptamines, a member of hydroxyindoles and a primary amino compound. It is a conjugate base of a 4-hydroxytryptamine(1+).
146428	-2.228171 10.776729 -5.3926625 -2.3516498 -1.1132283 -9.054207 -11.307067 3.2502782 -3.2504532 3.839594 7.203004 -8.457399 -0.47167602 11.857314 3.4752517 -1.8854468 6.6367803 4.2899156 -11.779603 5.1350765 -5.2723007 -1.0960202 -2.5156133 -5.981339 -0.5678761 -2.163271 -1.5955387 8.736583 -3.281699 -7.3314996 -2.8126607 -2.2745993 3.6548843 5.211255 0.90098953 4.90685 3.0466254 1.7707052 -2.4286878 -1.3684952 -2.4275777 5.6697645 5.76272 -5.2879963 -3.891641 -3.0554075 9.729483 -3.4018164 -0.8169056 -0.15748474 9.047651 -1.813777 4.1249037 4.01263 -6.3421946 -0.7038933 -5.371714 -5.751874 -8.335834 -1.2123317 1.4993567 2.1960592 -2.9361885 5.2281556 -4.019571 0.63725364 -2.044504 3.5983171 -4.0943384 4.208139 -1.439422 3.042275 -2.8497255 -0.9381904 0.30935 -3.3435292 -4.9165597 10.9517355 10.647973 12.4829445 5.0370297 -6.0424333 3.2150197 5.1970067 -5.575647 -1.6682994 4.26927 -3.3372738 10.765665 -5.938307 -1.7003459 -9.078599 -1.2323817 1.750581 -1.457432 6.575041 -1.8686832 -0.01615993 -9.889918 0.15950388 -6.2123327 -6.789366 -9.009364 -0.3353687 8.615729 1.2714226 2.0962706 -7.3108516 -1.3789351 5.218091 -2.418588 -6.226214 -4.6510186 -5.3365273 13.660823 -6.3197403 5.3064084 1.967964 3.046928 8.342087 1.2014563 -2.518755 -10.9274025 -1.0847452 14.03459 -8.875343 8.937229 6.3491054 2.2099864 4.6818805 6.765962 -0.44561955 -12.984282 2.9103422 14.015729 5.204245 -0.344681 -6.3473544 0.5758067 10.184409 -3.0812159 -1.7248595 0.22040199 5.8676047 13.702396 -4.187563 -5.882192 5.096989 -7.197068 1.2111119 13.636842 -6.0095425 -19.228943 1.6942542 -1.9753882 -2.091799 5.563751 0.3613686 0.83740926 -11.48474 -0.55383015 -1.480683 -12.579564 -2.5165207 3.7261615 -6.2914453 18.11862 5.325026 -6.6843495 -7.403443 -2.2439952 -3.577976 12.361042 -2.9230876 5.0732865 -5.196431 4.133385 1.738617 -6.244738 5.598826 8.034621 -0.69627196 -7.215618 -3.9112716 6.223542 -2.9730153 -9.309717 7.749403 -3.1112084 -1.8103507 13.208393 -2.9208477 -0.29937944 -4.52801 -6.5969543 -1.4270997 5.4110203 -2.1878998 -1.7419773 0.5363711 5.979755 -13.927051 1.71503 4.322522 3.9103332 5.55603 3.714307 -6.8561296 10.5278635 4.3726997 1.5604622 11.565692 3.1726131 5.76384 8.2694235 2.7980804 -0.93399984 3.725225 -4.918838 -3.8913653 5.9525714 -18.65002 -7.093876 -7.2304707 -11.913432 -2.404345 9.182726 -6.9026866 3.0603404 -4.8810487 3.0811682 12.562999 5.5231934 -1.9879417 -4.287039 -0.9071602 -3.0391543 1.0875115 2.4053328 -3.3767357 0.26716477 -12.40272 -9.2236185 1.6132925 -2.7872343 -4.959733 5.360762 2.0266612 -6.31897 2.5561209 7.298904 9.356375 5.3462906 -2.0998328 -6.59356 1.750603 5.207447 -6.764061 0.9379982 -9.109586 -2.6079137 -4.566672 -12.070084 5.8512583 -11.176844 -2.181978 -3.264683 1.7917581 1.9601858 6.5298157 5.658021 -3.8012488 -0.46620265 14.045859 15.890051 -5.6544623 5.5228686 6.1564054 -3.461985 -4.9969854 -12.152496 -11.301956 -8.556851 10.249346 4.4917164 -5.388632 2.8878732 -0.39842072 7.561287 -0.7658796 1.1756818 -0.45864937 14.214551 -4.003813 2.7820668 -7.147172 3.5238452 0.91484934 1.5311613 6.4733553	Asperlicin E is a member of the class of asperlicins that is asperlicin C in which the lactam nitrogen of the benzodiazepineone moiety has undergone addition to the 2-position of the 2-3 double bond of the indole moeity, and in which the hydrogen at the 3-position of the indole moiety has been replaced by a hydroxy group. It is a cholecystokinin antagonist. It has a role as a cholecystokinin antagonist and an Aspergillus metabolite. It is a member of asperlicins, an organic heteroheptacyclic compound, an aminal and a tertiary alcohol.
16070029	2.5428562 10.471986 -6.372638 -0.16348293 0.3462627 -5.0209637 -10.237718 2.0819297 -2.6661623 4.5154448 6.709427 -8.898129 1.7666267 19.900362 5.6277685 -0.9949528 5.918244 2.7392933 -10.731027 7.1163387 -8.792061 -2.8213577 -1.3146425 -4.8717046 -1.6778905 2.1064224 -3.354029 10.008854 -0.69383585 -2.6673713 -0.7855553 -0.011280589 5.990557 8.096751 4.1069913 4.072523 2.8166971 2.8595686 1.1581237 -4.998485 -0.29686117 2.3671644 2.40252 -8.53352 0.76070154 -3.9584367 9.610018 -5.6642027 -0.39479357 4.285286 5.604907 -3.2608829 3.6567602 4.1671863 -1.0815326 0.5007725 -4.1381164 -5.2673154 -6.0809436 0.3222922 -0.62049764 -0.46876323 -2.7968278 1.4186989 0.20501807 -1.4656063 -2.4222875 5.829454 -1.6902918 0.3174556 1.3322209 3.6008072 -2.450517 -4.651332 1.2628293 -2.0041964 -3.9124272 10.550316 11.176853 7.343102 3.5300696 -6.7233834 2.3031373 2.847381 -0.5194486 -2.2596622 1.3225534 -3.040926 10.800836 -7.6447086 -0.6347039 -7.981148 -2.2340653 -2.3514085 1.5935812 5.3288136 -2.5009472 -1.4877855 -6.5543785 0.22585562 -3.3725789 -11.232909 -7.8226357 -2.5663102 8.315979 -0.502259 0.7665874 -4.955768 -1.1685212 5.0937366 -5.4978714 -4.0420275 -2.4247482 -3.6423583 11.484079 -4.860007 5.003305 -1.8460577 3.4292955 8.854897 4.8353415 -1.6427943 -9.368627 -3.8158216 12.705183 -6.764066 10.804595 5.94558 -1.9749652 7.630978 6.208915 1.4649364 -13.53523 -0.76214826 12.804005 5.452219 0.5071712 -1.5423001 2.9200041 10.295345 -5.1710076 -3.713555 0.25582513 8.825799 4.195068 -1.2359581 -4.454148 1.1487861 -7.539344 3.318929 5.56885 -4.5479493 -17.355701 0.47793666 -4.4464846 -3.604892 6.9163585 0.7186948 -0.83692396 -10.238678 1.309305 -0.81976223 -8.364115 -4.3533845 4.2952824 -5.8153744 5.464607 2.0928345 -0.20552221 -2.1871443 -4.215421 -3.7995856 6.035685 -3.7570467 5.0264764 -3.1137588 -0.3335 -0.43257144 0.2888339 6.9418926 7.762331 0.24942243 -4.1439896 -3.975533 8.532347 -4.8508024 -7.923476 4.58877 -1.0739071 -0.40710735 10.649809 -0.8260706 -0.21238661 -4.0432253 -7.2916384 -1.1103117 4.563004 -2.9033039 -2.4868782 -2.6337724 6.781274 -9.548896 3.7629395 1.2588865 2.1484203 7.259763 -0.27558017 -5.2860975 6.623733 3.4018009 -3.1124988 12.387159 3.7619755 2.8051543 10.193976 3.3427773 1.2049541 3.6681044 -3.8055506 -2.4255376 5.182392 -16.777433 -6.879502 -4.8481884 -7.156139 -2.0957747 8.292975 -8.516289 4.643252 -7.155449 1.6711941 8.999136 6.468867 -6.416691 -1.901986 2.0119445 1.1155925 1.8717407 6.037717 -3.45921 1.1682626 -11.601042 -6.9809113 1.5418538 -5.3602276 -3.1058245 6.7313156 2.8797095 -0.7642788 1.0603682 2.8004355 6.721885 7.312681 2.0102403 -4.4347243 1.8103945 6.4556627 -4.7915354 2.4908612 -8.483213 -4.0569205 -1.5145364 -10.580259 7.2087483 -15.829822 -1.4213958 -3.0178356 -2.4956279 1.2658654 6.2949433 1.4884708 1.0263118 -1.3022053 10.758961 11.073324 -7.6105475 6.991682 4.526987 -0.7691408 -5.721988 -9.054765 -9.879665 -3.6330667 8.795306 4.008262 -6.1366444 -0.92269623 -0.80271137 6.030676 -1.6116614 -3.9610598 0.25989124 8.43176 -3.1773021 0.7344481 -4.5478086 3.4278138 -0.22058623 -2.2705832 4.459437	Phorbine is a cyclic tetrapyrrole that consists of porphyrin that has a cyclopentane ring fused to one of the pyrrole rings and the adjacent methine group. The parent of the class of phorbines.
135956785	-3.777993 3.5358348 -4.599123 -8.352584 3.661397 -11.010886 -6.098656 3.9242294 -8.404384 6.408021 9.389539 -12.628574 4.246175 5.4046855 5.408316 -3.9849856 1.9882327 -1.8756679 -17.804426 7.2985964 -8.140674 -9.183488 -2.3439393 -10.611453 -1.0990164 2.2678735 3.7536125 9.973967 -5.9156075 -13.336776 -2.29129 -3.8481078 2.882131 6.309953 -0.6240483 9.4609585 0.47189674 9.62176 3.5338776 8.570984 -5.805685 2.4309886 -2.92544 -2.4905622 -8.427058 -1.9727025 9.157445 -4.4248614 -3.1993332 8.058075 9.919865 1.8350036 5.6395307 5.2369213 7.3359013 -3.1141317 -1.9120198 -1.2251676 -3.9659207 -3.0887353 1.6394981 -4.018671 5.5799274 2.5903134 -5.2927413 5.4692264 3.9072406 1.5892897 -1.235195 2.2546363 2.6793404 3.1374328 -8.480413 4.4170895 -3.5627902 -2.3463683 -9.874997 0.92804295 8.126532 11.082098 -3.9140055 -9.063079 -4.2035613 6.2026663 2.4707441 -4.6696386 1.7140603 2.152298 9.925634 -1.1250644 -2.52988 -3.5140142 -0.63126564 4.769904 1.9227581 2.4278893 5.472972 -3.1404824 -6.7589917 1.1318827 0.1122953 -0.9125806 -8.228306 -4.548272 3.1412826 -2.218311 -2.402426 -6.8796973 2.871258 8.18911 -11.844758 -3.0780401 -10.755979 -1.5770191 8.089578 -2.303833 6.100768 5.114563 -0.4530602 8.962603 5.0072527 -3.8371851 -5.3940854 -2.68887 9.966568 -12.534343 10.899578 15.970682 -0.66386867 7.698447 10.0106735 1.1725786 -10.049825 5.736903 6.4813695 0.64129525 -4.6278033 -7.6347322 14.061304 4.4059 -4.886046 -2.4754176 2.6626425 6.6855445 16.716194 -13.865133 -2.035148 5.5034747 -12.428044 0.3910573 10.516456 -6.764312 -14.372853 3.040773 -3.2503936 0.8608962 8.224958 5.0005274 8.225345 -6.487225 -9.644019 1.9501324 -6.4686885 -7.0479317 10.622879 -7.5218554 14.437602 8.331089 -6.6284204 -2.491414 1.1088411 5.425239 8.608894 3.5493886 3.4445686 -3.1104732 17.334736 7.089682 -14.063724 -8.648176 11.588416 -1.2623638 -8.7697935 -2.5221016 8.48366 3.8626242 -12.0385275 4.344929 -0.30120298 4.0296307 15.456521 4.286914 1.982008 -5.4371743 -7.174056 -0.6486985 4.6074133 4.547466 2.1490755 -4.1005135 -4.7719245 -13.064273 1.8761296 3.966165 0.56888974 0.044526607 4.442678 0.57591003 10.982331 5.479532 -3.1819222 9.271369 3.232786 -0.42955637 5.2998056 5.917677 -8.498294 5.0518255 3.1668603 -3.7916968 1.5342827 -3.3578334 -8.942799 -0.098107904 -10.962189 1.9479456 6.4182873 0.37064624 -2.4447355 -0.9839214 4.1170087 9.588815 -5.939752 -6.6182756 0.22296433 4.6200833 -0.85942817 -0.12745479 -1.6527721 -0.40609056 4.6942725 -3.8588371 -1.5981964 0.08692968 0.6547766 -6.159338 3.701777 -1.1062516 -4.9755316 5.863539 5.552312 10.5124855 3.9015777 2.7423098 -8.225859 0.12154159 8.299673 -5.4985867 1.9092643 -7.637937 3.4749658 -10.357108 -6.524848 0.5949059 -5.896284 1.5243155 0.80158037 4.450015 5.6716676 1.3797474 -2.5712337 -0.69141936 4.7771883 14.871323 13.177056 -8.107212 1.3920486 7.00347 0.7648377 -0.9133338 -11.762121 -7.291357 -2.818226 7.6693935 10.302701 -4.054143 8.163956 0.70484585 6.7145953 -2.01869 10.612377 -1.2080165 10.81297 -4.334672 1.3806986 -10.395234 1.6313 4.7511706 7.7445316 6.0761027	3-[(4-trimethylammoniophenyl)diazenyl]-AcTyrGlyGly is a tripeptide consisting of AcTyrGlyGly with a (4-trimethylammoniophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound.
19800	1.6682075 2.2164903 1.6346817 -4.313819 1.1332922 -2.0758183 -1.6225402 2.42921 -3.7985115 2.4120066 3.4556885 -6.20578 0.18765011 -0.8340359 -1.338603 -2.4098234 -0.6556077 0.8302165 -4.736302 0.24010888 -3.6439567 -2.1968324 -0.21037209 -5.969354 -0.8068947 2.6530957 0.4987607 3.772917 -2.9769964 -3.5655556 0.669168 -2.88183 -1.8293543 3.4176202 3.9582632 3.1575096 -2.7644153 6.2188063 -1.2107186 3.3030744 -1.1397965 -4.3740416 0.10796976 -1.847245 -4.75317 0.04776272 -1.0349436 2.3489692 0.33543536 4.776281 2.7563803 1.602474 2.480654 2.7238503 1.5850021 -3.3688536 2.0963073 -0.967073 -0.36039385 -1.9646891 -1.3801152 -6.1121244 2.4537873 7.04448 2.8499682 1.309414 0.3982317 -1.6941118 1.2676412 -0.4030664 -0.8945725 -1.1363153 -2.7157056 2.169775 -1.3085008 0.18137886 -0.19045894 4.1643653 0.20408708 0.37491 -3.712446 -0.016105458 0.17524873 4.339164 1.4085273 -0.6507272 3.0880275 1.4697077 7.4751477 -2.211176 1.7244284 2.6449773 1.3922051 -1.176911 1.1374644 1.1208147 0.107180014 0.87919253 2.6936145 3.044398 2.1432672 2.8914294 -2.7211697 -0.5179191 -4.0899696 3.095811 0.15127285 1.9039043 0.42451683 4.681562 -3.229752 1.3743222 -3.9181323 -1.6160294 0.91523254 -0.95092165 -0.94904083 2.9907017 3.5428321 4.673614 5.612263 2.6845376 -3.6404316 -0.27998 0.98247975 -6.04082 3.6886635 5.767896 0.2811907 2.6123471 6.276588 -2.3069215 -2.93664 3.255259 3.679165 -0.831765 1.6016612 2.067113 7.84912 -0.2446929 -4.196782 0.70054245 0.24742317 2.7248392 5.683963 -7.3295302 -2.2033625 4.88818 -3.3858407 2.071644 0.60860485 0.086425394 -4.393627 2.189268 -1.7845474 0.54885346 3.3808548 5.2298617 7.015682 -0.2190237 -5.142761 0.5812324 -3.148468 -4.091752 3.5306182 -0.048260473 4.0070915 3.6834483 -3.1204503 3.664593 2.4345005 5.9829636 -0.7579903 1.0595809 -2.2022507 -0.30302966 7.10927 4.350471 -6.354248 -7.6745853 0.4795531 0.8485291 -2.2710674 1.6093003 4.194061 2.109144 0.1046895 0.7104826 2.8280127 4.439395 0.9176171 6.7913246 -2.2818568 -0.09476875 0.02319187 0.43374258 0.73220015 3.228322 2.0383651 0.81944066 -1.7374262 -0.70917314 1.7516307 3.0344746 0.864793 -2.8938992 -0.20854944 -0.05931808 0.2983895 1.7754643 -2.416252 -0.4988693 1.8079357 -4.0908494 -0.40530705 0.24208009 -3.119797 -0.7925871 3.8117018 -2.401009 -2.3100932 2.334673 -2.5245426 3.106037 -8.870613 0.83490926 -2.8264403 0.60323673 -3.0424922 2.985619 0.60762525 0.6060022 -2.2542448 -2.727113 1.2731503 0.30239707 5.4640646 0.24297215 -2.5014613 0.07674156 -0.9649534 -1.2276813 2.5778687 -0.93626165 2.6031413 1.5898161 1.1484231 -1.5150619 -2.6009097 2.706656 2.7992635 0.05816333 -0.4202138 0.8668003 1.3584349 -2.4873161 2.9059553 -2.8976586 -3.204406 -1.4726664 1.0249729 -2.3048394 -0.8147366 -1.8283023 3.6539717 0.9776112 0.8677975 -2.7854674 4.3442802 -1.195271 -1.1617718 -2.9263768 0.094873965 0.4663246 2.2775326 4.508351 -1.3320748 -1.5842385 4.1081314 -1.6405389 -2.7498848 -0.2672295 -0.9461052 -0.18036261 5.2507915 1.6185194 0.68626094 -1.1356312 3.421809 2.5868137 4.514671 1.8458321 4.357857 -1.7445648 1.3186662 -6.1468515 1.3184751 -0.17465806 1.3923746 3.167721	2-butyl-1-octanol is a primary alcohol that is 1-octanol substituted by a butyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a primary alcohol, a fatty alcohol and an alkyl alcohol. It derives from a hydride of an octane.
44263852	-8.615195 12.6254635 7.235142 -7.3386927 -2.09397 -33.34736 1.8036735 -0.014673203 13.556851 7.7033944 5.545952 -9.659824 -13.707872 4.4536653 5.6168947 -4.5719113 6.27846 -15.401214 -37.549942 18.209679 -12.757323 -26.269999 -18.06071 -10.969999 -12.112406 2.8145673 8.218528 11.581417 1.3490039 -14.39339 6.426121 -8.101726 2.0889106 15.327203 25.07431 5.787652 -9.151 18.186563 3.516855 3.2911801 -13.865039 6.27815 -3.6689482 -0.671073 -7.7661176 -1.1141806 -1.576579 14.483969 -3.0733688 34.88592 15.066674 -3.34264 16.78289 5.8754153 25.37255 -1.5220727 -1.3373297 18.045008 -6.409476 -6.8167877 7.053448 -13.416289 9.1723585 10.936304 -13.061787 3.5669818 12.525848 4.1463356 -0.5438392 -8.035039 1.4843618 10.118548 -21.355648 4.6838536 -5.682407 -9.247416 -29.236124 15.32279 0.70661104 6.4433866 -21.148657 -12.331014 -9.44963 8.008236 12.609806 -8.869349 14.33352 7.231073 19.626192 -3.0620627 -3.6047401 -0.63516605 -0.6778312 10.343195 -3.1354344 -2.2125235 12.568947 5.120149 -2.1460857 -4.1561728 17.970757 -0.66075945 -22.126648 -5.3721876 9.568333 0.9004897 -8.457353 4.1971855 2.103029 11.378935 -14.1093235 3.8886998 -1.1802849 -2.8286507 22.63835 -15.8623 -7.6667113 13.019916 15.048399 15.545687 13.591575 7.816223 -18.225534 -4.799741 13.3637085 -29.66933 29.96415 19.281488 -18.272022 14.093535 4.065624 11.5145235 -24.981386 29.92383 32.638355 3.3256903 2.9644926 -5.7790065 35.429493 19.60977 -13.441014 -3.0257409 5.089549 12.327058 37.858566 -21.925737 -10.112716 28.418413 -20.967106 2.179715 10.768294 6.5267596 -20.316677 10.13027 3.3240898 6.1532755 28.84555 18.325743 35.32885 -8.267689 -32.44998 -0.54457873 -16.159071 -5.638121 10.357502 -4.5651846 43.30786 12.76552 -20.108759 4.500487 11.587049 20.631548 14.261191 -3.2238345 -7.2482295 -2.0029395 30.548325 28.913242 -10.472668 -12.788968 -13.908676 1.7234583 -16.982471 5.560254 3.8593402 -2.9401145 2.1049986 -9.091926 9.2723055 2.9577227 13.871969 10.828087 5.005647 6.459811 2.0894709 10.053204 5.9849205 3.9194875 4.799077 3.113662 -1.3568609 -2.4370248 9.573215 22.234787 8.273306 -2.4426303 -1.3183322 1.6440971 0.59892404 10.784231 4.9653187 -5.879054 -9.477348 -5.0075755 -7.446218 16.231144 -7.247029 -0.30104372 11.182029 -6.8577743 -2.8188498 4.9867077 -4.5051203 16.919724 -11.264004 -10.895024 -15.290181 10.12151 -0.06235586 14.314777 -1.1881249 4.3938327 -1.7733786 -0.2805407 0.91250455 0.9634333 14.090423 -0.4198609 -24.831299 -9.7975855 -0.75472623 0.66700065 2.1441934 -9.029021 15.870338 3.2268379 0.2021396 -10.719975 -7.2271757 0.37685335 9.206022 7.214274 -6.3973994 9.835834 7.40599 6.860372 3.5132625 -21.252926 -7.6029544 6.2519536 -6.018463 -13.1401205 3.3963757 -4.059886 3.9705544 -4.391608 10.578141 11.507684 20.349524 -9.401492 1.7684944 -0.6110528 1.242902 3.3471248 26.02776 22.953033 -5.2105627 -11.445056 11.832443 10.865745 -3.9494085 0.2611258 6.0827575 3.4164834 20.463587 -13.494054 -8.433404 -1.9008365 20.973083 5.3431993 15.777759 -11.161475 29.914608 -9.415582 5.267952 -29.752216 -7.9288516 -3.799465 16.275564 7.8724217	D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc-(1->3)-D-GalNAc-ol is an amino tetrasaccharide consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It has a role as a carbohydrate allergen.
138911106	-1.3477055 7.3995185 -2.9640148 -8.889726 0.46834913 -12.713231 -6.2975273 4.1188564 -8.713413 4.145332 6.9072037 -12.351497 1.0868769 -2.8866363 -1.2439401 -5.694288 -0.7145265 -1.8004425 -13.336943 5.684123 -9.207376 -4.1975803 -3.367311 -9.137394 -3.0115106 2.0068772 2.4688392 5.5588136 -6.024161 -8.70645 -0.26326606 -2.8716636 0.9228914 6.784379 2.7197404 4.876931 -2.8989425 4.1256385 1.1404002 9.744314 -5.3702183 0.66956544 -2.7972906 -1.5216669 -11.812274 -2.5651093 1.6167223 0.4545535 -5.5566134 6.871683 7.6110177 3.4001606 0.11557545 5.0632133 3.8751142 -1.1750572 2.31565 -0.56845134 -3.5072546 -3.5918074 -0.0071949586 -5.4624186 7.4005494 5.755533 -5.498827 6.749218 5.2535934 3.5822678 -2.3456843 3.2949133 1.9083252 7.5719337 -9.98804 0.25446987 -4.6752157 -0.98786426 -4.7031116 0.8555454 2.2780535 11.457112 -7.8966055 -5.7831664 -4.752683 7.682969 3.5381048 -4.9227366 2.135242 3.9126103 9.351196 -0.033824116 -1.5554852 -2.2686753 -3.2398274 4.785872 -1.4122454 1.5931257 -0.64307785 -2.1731954 -6.7509985 3.5475075 3.33979 2.4936237 -6.0452657 -5.2608843 3.1032505 -3.9341903 -0.8461747 -0.497884 -0.73618346 5.4652715 -6.1970267 -5.647579 -8.802166 1.3123337 5.203117 -4.551708 4.8197117 5.236156 2.733722 7.4948654 2.1204774 -1.3612334 -7.4466558 -0.08982961 6.0737867 -8.626249 10.613658 13.57274 0.9099877 1.011823 13.593838 0.87672305 -6.798422 7.468354 7.1179214 -3.680608 -4.742968 -2.4780068 12.057102 -0.39766476 -2.2139518 -3.444711 2.9627 6.9963326 14.040026 -12.416119 -2.9242449 6.714823 -9.654391 0.41966653 7.0743985 -3.160115 -7.5450516 3.3675208 -0.8957504 0.6747343 7.9085298 5.0242863 7.6349063 -6.1740737 -8.818318 -0.640317 -3.7433722 -7.3154235 5.6607003 -7.060172 16.270779 4.4144683 -3.7718868 -1.6678369 -4.535525 5.1989474 4.504092 0.896971 0.5800091 -5.849923 14.445455 8.375109 -13.945635 -15.22326 8.803164 -2.2986572 -8.081671 1.3444644 8.75502 5.268887 -5.0425816 0.27436215 5.0897975 6.3071265 12.006267 6.375035 2.2381527 -6.5019307 -6.4101887 1.666261 4.8613567 3.809541 2.641747 -2.8240151 -5.529413 -8.605602 1.7998339 5.162714 0.35264766 -2.6657686 6.09856 3.1182237 7.931036 5.3565373 1.5466735 4.279451 2.149441 -0.67266595 4.3707843 5.058394 -8.361524 1.0937728 5.0592766 -0.79583865 0.6211319 -2.4450674 -5.561336 2.5440936 -13.84195 2.593484 -1.6162883 -1.3354164 -8.909763 5.272026 -0.6340142 6.084197 -7.4262133 -3.0600624 2.1445293 3.927069 3.4804318 -1.1765842 0.26715857 -0.5752039 3.131067 -0.73984045 -1.0273297 -0.3453082 1.3651779 -5.4801717 0.63279736 -2.310498 -4.8944407 5.316331 8.244547 4.209288 -0.954041 5.4166737 -3.9766357 3.4671717 8.120712 -6.747588 2.3647292 -2.3171499 1.3420897 -7.295514 -4.0853553 0.51801276 0.86745596 0.43171185 2.6536891 6.3693953 6.9232907 -1.7018032 -3.8963163 -0.66739434 2.9349499 5.862245 9.552765 -2.5051746 0.27414337 3.2990987 -1.9294298 -0.92008275 -6.649367 -5.190298 -2.2196167 4.4749017 9.312489 -1.9663249 3.5596797 1.4237956 4.2621484 -2.9681733 10.680994 -2.5306919 6.542254 -4.889478 -0.9258285 -8.741188 1.7672025 1.5791554 4.5113564 5.476472	Phe-Arg-Thr is a tripeptide composed of L-phenylalanine, L-arginine, and L-threonine joined in sequence by peptide linkages. It derives from a L-phenylalanine, a L-arginine and a L-threonine.
91860458	-4.956355 8.111126 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.083271 6.551408 0.10824731 -6.486122 -11.610264 6.092765 6.210119 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366787 -15.0478115 -6.944566 -10.333953 2.3519666 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.1664486 4.099534 11.65404 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.8342877 -13.337428 6.024906 -2.0362947 1.4981011 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.35718 9.783367 -4.093353 13.600583 3.2138393 20.038912 -0.41594732 -4.75175 13.490627 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957154 4.747697 -0.79038644 -8.881934 -22.732826 13.487684 -0.31028917 2.82367 -13.293354 -9.887864 -8.037347 4.248757 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266824 -0.3122954 6.442786 -2.9663703 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958443 -0.9578761 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.157319 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257682 0.54571223 7.1940475 -17.730225 22.747011 26.900908 5.0258827 5.823395 -4.662907 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.0942955 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.943604 35.48847 10.67499 -15.675986 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779518 1.0429623 1.3834078 -4.3403482 3.0244102 -10.050365 5.018941 -0.652699 9.544186 6.772223 3.7283998 8.288074 0.8703673 9.529584 3.0175488 1.7790236 3.1550963 3.242601 0.31477755 -2.7119968 6.910839 17.615334 6.106352 -1.4076209 -1.6065607 0.8984368 -0.24386126 10.032387 2.6191208 -3.27968 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291823 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754896 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563262 5.1177063 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.8686614 4.464239 -8.240436 -9.28871 2.9734006 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329235 1.51759 0.6351233 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658255 9.897804 9.07403 -0.8350575 -2.4357896 3.9907255 0.6903733 13.142957 -12.096895 -7.104081 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.48164 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Beta-D-GlcpNAc-(1->4)-beta-D-Manp-(1->4)-beta-D-GlcpNAc is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-mannopyranosyl and 2-acetamido-beta-D-glucopyranosyl residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc and a beta-D-GlcpNAc-(1->4)-beta-D-Manp.
44256603	11.979003 13.951262 0.88077706 -7.295012 3.8905687 -11.730269 -11.661565 4.616115 -0.33437002 12.817306 9.823525 -10.960565 -4.1694026 13.810375 -2.7298741 0.97538286 5.252263 3.5636628 -22.303286 9.287528 -15.710149 -12.578997 -13.880202 -17.468218 -18.013266 14.999805 1.2513613 29.066757 -5.1383667 -10.601934 3.6069975 -0.74246943 -2.3988495 10.2238655 21.169132 -1.3043221 -7.7476087 23.713585 -11.212197 -1.0820097 -13.909596 -5.4824686 4.1562605 0.027218848 -11.360151 -6.2661586 7.1930575 -1.6438996 -3.302589 11.918843 14.728422 -7.1330414 15.600898 -3.091166 13.71938 -5.43314 2.8431687 5.607149 -5.725327 -3.532994 5.670267 -17.669895 -0.45769796 23.212763 3.3692615 -3.2278204 4.1018014 0.23772857 12.735263 -9.502821 -8.640779 6.8957253 -7.5905895 7.968062 4.6516695 -5.4737124 -13.476127 16.692633 5.441569 8.30893 -9.784404 -4.792106 -1.0913306 8.75601 2.7019036 -12.653551 15.008107 2.5901744 29.755692 -11.159393 4.7437916 2.8349948 5.8427277 -0.9634155 -9.896506 4.5937443 3.8588378 -4.155039 6.681055 6.0157766 9.310972 -2.342108 -17.520947 -0.5468621 -1.2614877 7.735462 -6.626936 -11.632645 -4.6809354 24.553654 -15.87146 2.1045687 -0.9853426 1.2770003 15.138869 -4.472146 -2.8062267 5.2014265 11.599592 13.521545 15.702837 4.6696296 -17.265257 -4.819862 12.238682 -35.643387 26.90596 18.869354 -5.808817 21.860945 17.842007 -8.613267 -14.764325 11.516569 17.850502 2.5558677 16.810572 7.8646364 20.80737 9.495722 -14.066038 6.152943 2.0758886 7.8965206 14.561559 -16.742983 -5.656934 25.686834 -18.163322 6.2825565 5.340786 0.9461678 -12.52551 0.65285754 -1.6123166 4.467048 15.372349 18.853067 23.79683 -4.723925 -22.691708 4.1236978 -16.737822 -12.3603525 -3.4484584 -7.329336 16.506136 12.818322 -10.364772 8.179483 6.302329 11.812157 5.4532533 0.82526046 -6.417582 -4.5371137 19.642725 15.345284 -10.967305 -7.3152575 -0.8392694 14.395748 -13.202112 -6.884478 14.404235 3.8864534 3.9441328 -3.6951647 8.8999815 10.951707 12.190672 23.883818 3.6091788 -5.4154763 0.032489948 3.6957722 1.6924 10.137881 6.797614 7.9157248 -4.882572 -2.9274337 10.123271 11.425473 15.305645 4.8314104 -0.5795784 0.19184229 -1.4164574 10.12306 -4.2419386 -7.2797866 -3.2856255 -13.930479 -4.4600086 8.756352 -1.7229149 -5.035909 8.156982 -3.8707883 2.4800766 -5.785037 -8.815061 5.16048 -13.526429 -9.736495 -13.105272 -2.2648187 -3.7446012 10.817091 0.87172616 0.1648832 1.8484917 -2.810183 5.7956805 4.544039 17.218288 6.070097 -4.993152 -3.5269036 -4.6238766 -6.95923 0.6007578 -1.6343154 2.4615707 2.0276568 2.4952395 3.6624713 0.18812422 -0.42383972 8.408875 2.1466832 2.094035 6.225778 0.5041422 9.85846 10.280244 -17.438171 -9.9418335 -0.526225 -1.2547691 -2.1324074 -3.2068417 -8.36355 5.8494225 -6.0099955 -0.6701526 -13.796142 12.305146 -3.486763 -12.0691805 -3.952994 -0.042438537 0.8097906 19.97926 11.015312 -7.035348 -18.489923 2.7658942 -9.709749 -6.7223334 -14.418823 -4.9327765 -2.2430809 9.528384 -10.26661 -9.496245 -9.637938 15.748464 6.315134 6.1680326 -1.5176246 22.883863 -7.169164 7.748395 -18.579144 1.6977767 0.4514254 7.5924664 13.680937	1-(6-[3]-ladderanehexanyl)-2-(8-[3]-ladderaneoctanyl)-sn-glycero-3-phosphocholine is a 1,2-dialkyl-sn-glycero-3-phosphocholine in which the 1- and 2- alkyl groups are specified as [3]-ladderanehexanyl and [3]-ladderaneoctanyl respectively. It has a role as a human xenobiotic metabolite.
20606309	-0.1289913 1.0653504 -1.4765196 -1.6075673 -0.019994963 -3.1769476 -1.8968167 2.0427651 -3.6676316 3.8200176 2.3557913 -3.4141192 -0.35488844 -2.3223574 0.4691963 -3.148399 -0.12007946 -1.3535775 -4.508457 1.5071346 -2.3369439 -1.710406 -1.9980453 -2.8290317 0.47788012 2.7877402 0.8380032 1.9590499 0.2339322 -5.634754 -0.78592026 -1.1040152 -1.4403436 3.4060922 2.4788775 0.35371697 -1.6238607 4.1405487 0.8660409 2.6825716 -2.7447672 -0.50121695 -0.99821186 -1.1262225 -2.109852 1.7040447 -0.19154228 -1.7014546 -1.4785992 1.4064077 2.2686906 -1.030084 1.906995 1.4909021 1.7926404 0.34363833 1.4666855 -1.820862 -1.6596072 -1.248256 0.38005403 -0.14040565 1.5306075 1.2082707 -2.4650083 1.1497215 1.7425675 -0.15056574 -0.3930238 -0.26260522 1.61448 1.5699307 -4.577539 -0.13736911 -2.7000587 -0.9219376 -0.49431193 -1.2971839 1.6001449 2.64761 -1.4261127 -2.2493467 -3.318271 1.6091768 2.5049436 -0.6823597 0.39093155 3.270684 -0.34660107 0.80439985 -0.91945004 1.3715729 -1.3050407 0.9505212 -1.3694391 0.32417014 -0.6112815 -2.146423 1.2808971 -0.16649912 1.2534263 -1.4234449 -1.1283293 -0.56202644 -1.2040923 -0.313019 0.42553234 -1.0441417 -0.5413919 1.9198058 -2.5911717 0.20319507 -3.4968166 -0.46239126 2.2305431 -0.31191266 2.5956168 2.1561913 -1.5131403 2.5353563 2.9071882 -1.8688439 -0.15808642 0.2947982 -0.5351057 -3.4604468 3.4569914 3.2396433 0.31488255 1.8885452 4.8659306 -1.8430543 -3.198699 3.3430784 1.6850606 0.17450312 -0.25365573 -0.54311997 4.508241 0.1999678 -1.7974409 -1.1101872 0.16102785 1.1537721 2.3953395 -2.5813165 0.11017004 2.1769662 -1.7572985 0.6152948 1.0701398 -0.1644261 -1.5530494 -0.23192196 -0.5144435 -1.1131146 2.943387 0.2792694 2.1504562 -1.2250276 -3.52602 -0.49686655 -1.4097354 -1.5953524 1.6778574 -2.9834554 3.3550515 3.4885373 -1.4269512 1.7616712 -0.16058072 0.46799785 1.8204907 1.8435736 1.4451852 -1.3864393 2.8408763 2.222129 -2.7460713 -2.893616 3.0154715 -0.7334775 -2.1365871 0.20137751 1.425284 -0.22667354 -2.583465 1.8712449 -0.053526983 1.2775024 4.1425767 2.5846133 -0.072006464 1.0823983 -2.3658218 0.2658881 2.0628052 1.5936061 0.79423124 0.38899964 -1.2083181 -1.9587189 0.1630732 1.5548282 0.050263457 -1.2823465 1.9405657 1.7385155 -0.166121 1.7553273 -1.0882214 2.168717 1.8111782 -0.6133512 3.637138 0.21887536 -1.8466178 0.46073985 0.12966293 0.7830658 -0.16364849 -0.87650317 -1.846847 1.505821 -3.108791 0.10996145 0.28841045 -0.3865375 -1.8811415 0.22296019 0.5445918 1.3214881 -3.7032557 -0.6006052 1.3824345 2.433115 1.4648138 -1.2029548 -0.31570157 -0.2394774 2.467752 1.4156786 -1.3849707 0.12122323 -0.97799903 -1.7403153 1.0102495 1.4068339 -1.3255547 0.6487396 4.091788 -0.46675813 0.16166967 2.9229858 -0.10485099 1.2892809 2.1708784 -2.280892 1.0376362 -2.0595708 1.9772077 -2.1700356 0.9578924 -0.5157439 0.79464614 2.139712 1.3738862 1.0949697 2.260361 0.58095694 -2.9361684 0.5957909 3.4769218 2.3516486 2.2434254 -1.0051477 -0.17527623 -0.1821407 -1.3605427 -1.4234791 -1.562788 -1.1317606 0.011948034 -1.6687968 1.0067983 -0.72199446 2.1942518 -0.7334268 0.52632016 -0.7515719 3.6718352 -1.1763908 1.0425664 -1.1995009 -0.45011672 -3.7875154 0.8767068 2.4372487 4.5078 1.5511293	Creatinate is a monocarboxylic acid anion that is the conjugate base of creatine, obtained by deprotonation of the carboxy group. It is a conjugate base of a creatine and a creatine zwitterion.
86289787	2.4589953 4.1425185 1.6153827 -5.684637 0.45166647 -8.773519 -2.5147653 3.8289003 -0.5928339 4.5855064 4.547782 -6.192745 -1.38517 1.3206587 0.9019301 -1.3207479 2.6391802 2.437804 -15.205667 3.7153153 -5.3577642 -8.735317 -2.951284 -12.129006 -6.092173 6.552413 1.3172914 11.386705 -3.9445043 -5.3477864 1.0808122 -3.4400475 0.2918066 7.039214 12.461352 5.2474346 -4.5050235 13.615856 -2.5918777 4.3735337 -5.414183 -5.080141 0.14873224 -0.78889334 -7.0568824 -0.16478217 -1.6700748 2.4966078 -0.594345 10.010159 7.0662017 0.70118684 6.7488437 2.7493322 7.01036 -4.416956 -1.2027285 3.5541406 0.39223593 -2.512458 -0.21917409 -8.639107 0.084319614 12.241078 2.275776 -0.7566481 0.60808957 1.3795459 3.4032443 -6.3053308 1.0249807 0.60546887 -7.3947425 5.9842935 -1.1001995 -1.760879 -7.3407464 9.253558 2.1545222 3.5130687 -9.72397 -3.7979302 0.11820061 6.656606 3.3899627 -2.6674984 2.24511 1.288122 11.562119 -6.1099834 1.2010598 4.294159 5.5372033 -0.3271863 -1.203831 -2.5728114 2.4160707 -1.4800282 3.2976673 3.6302764 7.051648 2.047948 -7.235957 -1.7251396 -1.9488083 6.6249804 -0.6920933 -0.15439089 2.9131746 8.966365 -6.1117997 5.046493 -4.922942 -2.3959284 6.579877 -4.5412765 -3.102066 5.7896295 7.84288 9.555914 11.303763 3.2300856 -6.768175 -2.219631 5.368095 -18.495321 10.439763 9.928955 -5.6171837 6.942009 7.2971163 -5.5145106 -8.8078375 7.926758 11.4937725 -0.22338176 5.7864246 1.316052 13.862265 5.3566093 -6.7887154 1.4060462 0.53115016 4.638839 13.340274 -13.634981 -7.9249 14.184013 -10.172173 1.2868838 4.256749 1.2242813 -7.0567427 2.5781894 -3.9848511 4.7703357 9.392712 10.391975 16.443874 -3.2913208 -13.827648 2.3279061 -5.9866486 -5.087641 6.1303596 0.4757973 12.082556 11.589883 -6.9896054 4.487187 5.459368 10.378562 0.58331776 0.32464755 -2.873927 -0.52077353 14.210614 7.056158 -9.839066 -8.575034 -1.2295485 0.6257001 -8.183216 0.8521086 5.956107 2.557527 -2.2984524 -2.8029118 3.9188547 6.0236917 4.9341183 11.57023 -0.411606 0.06963514 0.7625158 4.6888523 2.8058455 4.7242956 5.695206 2.937767 -4.7523346 0.26792428 4.942524 6.796165 3.0772214 -6.6673803 0.12931146 -1.3999304 -0.17867365 1.6484113 -2.1024325 -0.9349561 1.2514111 -9.327905 0.2851739 1.4997886 -4.1722775 -2.6247838 6.226885 -4.590028 -2.794313 4.936593 -5.1202536 6.0708075 -14.376105 -0.31822762 -7.8599405 1.4131259 -2.4105794 6.280874 1.0799651 2.3998275 -2.5572937 -2.377441 -1.5521646 -0.06269264 11.665491 -0.30211452 -8.318604 -2.9630144 -2.7064514 -3.2002728 1.0401174 -1.3943222 4.691259 3.6646488 1.7636633 -3.0735943 -3.6898634 4.0589843 6.587444 0.40732515 -2.6352274 3.8606718 2.7521122 -0.21982408 6.361794 -10.527053 -6.8495264 -2.4632125 -2.5546203 -5.6752925 -1.3401899 -3.7589195 3.5915926 -1.4008523 4.525617 -4.602381 7.8950105 -2.844968 -4.682932 -2.5513663 1.6722332 1.4506454 4.088582 12.243157 -3.61796 -5.592435 5.6293216 -2.0553455 -4.9826784 -1.1946061 -0.9330362 -1.7884874 6.676397 -0.64585537 -1.3077778 -2.5461514 8.566352 5.841511 5.2704525 -1.7388104 9.343465 -0.6708852 3.0651524 -9.364578 3.9273646 -1.6152793 5.1705475 5.784089	Oscr#27 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-16-hydroxyhexadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-16-hydroxyhexadec-2-enoic acid. It is a conjugate acid of an oscr#27(1-).
22939787	4.234513 5.346016 3.2972372 -12.632196 3.0511768 -8.059639 -4.17593 10.186116 -9.432543 5.068827 8.632376 -14.6645355 1.8781583 -6.6935325 -4.4609604 -8.234222 -3.4017782 9.001084 -12.794193 -1.8676159 -10.01761 -5.734352 0.739548 -21.96779 -2.9377964 13.142032 1.1128511 13.405178 -9.861789 -9.3227625 0.6721896 -9.342034 -1.3423089 9.877609 10.258911 8.965605 -8.735784 23.121248 -3.4259603 14.185918 -5.1543937 -15.724655 -0.30020618 -4.0738916 -17.478294 -0.48584053 -5.119636 5.4746575 -1.5864973 10.63159 11.926393 5.992562 9.219791 9.96632 8.240031 -11.946285 3.9629135 -4.035963 0.5283742 -4.01859 -3.6141393 -17.941782 1.6089185 20.131443 10.487291 1.6067371 -1.4195865 -2.6926672 6.495914 -3.3694525 -0.4073198 -2.5131943 -8.185863 9.9291725 -4.845878 0.18821765 -1.1600233 8.767256 1.5636271 2.2278357 -11.53332 -4.199933 0.12562054 10.6941 4.1065373 -0.5355458 5.796162 6.3637714 18.25918 -9.130254 4.491168 12.04922 8.62709 -1.7600319 0.85008407 -1.8410305 2.9640245 -1.0833296 9.027781 12.148103 9.096022 7.928061 -8.331127 -1.7345729 -16.1681 9.2290745 3.1959333 1.4908047 5.455335 15.967339 -7.6828647 9.795857 -13.364593 -2.1147742 1.9394966 -1.0604287 -0.9922104 5.589486 10.318365 15.000888 19.514118 5.8055964 -11.51683 -1.8345896 5.0345016 -23.025354 11.614848 17.762188 3.2145982 9.185538 19.722847 -12.097084 -6.8677363 7.120789 10.6778555 -4.003948 7.9426184 5.3725348 22.563797 -1.8059843 -11.600802 1.978366 0.3986007 8.775076 17.625816 -24.35014 -7.9181705 17.082203 -12.139357 3.1920485 4.91451 0.19135574 -11.225289 4.1366267 -8.862543 5.564012 10.629555 16.798603 23.546078 -0.36092174 -17.165451 3.8101373 -9.377685 -13.205979 11.802557 0.49902782 9.370176 15.455176 -8.474363 12.569739 6.9042964 14.274138 -3.5575814 2.6140854 -4.041851 -2.2177386 21.940952 8.62748 -20.574999 -23.287035 4.1340685 2.2943673 -7.729039 3.3062344 11.836502 7.6058135 -4.7260303 2.2733653 9.243417 15.989892 4.527302 22.30668 -5.449068 -0.75535595 -3.0549405 1.6983954 1.8677282 12.230142 8.350207 2.2015665 -13.073847 -1.7435961 6.0486245 7.155977 2.7531364 -13.343407 2.385041 1.4588047 0.58612347 2.7010841 -8.321394 -1.9301385 8.478852 -15.5524845 0.97367746 -2.3219502 -13.177163 -4.060611 14.583965 -5.3365645 -5.78392 9.701561 -9.708864 8.230683 -30.811909 3.8397083 -7.644198 0.87658334 -12.346059 12.024044 0.11641569 3.38029 -10.746348 -9.023839 2.7585244 1.8118316 20.251945 0.24524696 -6.3668375 3.268896 -0.95742345 -4.9692955 5.1043983 -4.1540504 5.5660486 4.5015526 5.1412544 -3.6620038 -7.4962244 11.40356 10.676989 -2.1500258 -3.1918452 3.2990854 2.1217785 -4.042284 10.804808 -11.992065 -10.993572 -7.6636133 3.4146302 -9.889632 0.08276634 -7.079228 10.05547 0.6630663 -0.05895388 -11.323682 13.07338 -5.50371 -9.391601 -6.8200994 4.794935 5.8926673 1.4709299 17.328978 -6.2499037 -7.3963423 10.785435 -7.719206 -9.59494 -2.1796443 -5.234439 -5.1828084 14.09484 7.263031 3.126388 -3.041402 9.897844 7.9714046 15.5787325 5.526761 9.791598 -0.6348808 5.3213406 -14.064765 9.8813095 -0.8918375 7.676898 9.497788	12-(octadecanoyloxy)octadecanoate is a monocarboxylic acid anion that is the conjugate base of 12-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-(octadecanoyloxy)octadecanoic acid.
45480589	-17.7491 39.27088 16.92569 -3.2955942 2.5192573 -109.74894 14.353358 -7.1350565 68.48471 22.410563 -5.267386 -23.845896 -61.494778 48.598583 33.391003 -11.189126 34.84649 -49.52814 -140.73764 63.706688 -36.200123 -88.48657 -59.919876 -21.763485 -54.008263 14.913865 7.878314 36.25147 12.420295 -34.119995 15.44341 -9.108293 12.736961 49.136395 102.44673 -4.7148247 -28.78672 58.348045 6.5100417 -1.6771181 -62.892597 22.934578 -14.489828 1.9099774 -14.040446 -6.195178 -8.132479 35.588913 -0.6440397 120.780235 39.09407 -19.21309 58.243923 1.2154444 91.351006 6.062843 -26.19351 57.653934 -23.762175 -5.802058 22.490957 -39.71145 2.3880231 33.66916 -34.444332 -1.058326 24.52597 27.690609 -1.8456358 -46.027145 -0.2285649 22.85689 -64.71233 28.602272 1.241447 -39.94339 -101.62719 65.20982 -2.048365 19.48644 -61.477654 -35.77749 -27.944424 18.952587 32.382133 -14.755746 47.21408 8.522523 42.3736 -21.196533 -11.94773 -1.2064837 -4.383624 16.31277 -13.552372 -26.85306 44.4809 17.366028 10.250428 -24.406696 57.136753 -12.421927 -73.86145 -0.47124338 58.40361 28.04831 -7.704247 0.70155615 3.9336066 28.065847 -44.181965 38.258667 22.645836 -9.679552 82.60376 -54.800873 -20.13362 30.319937 59.2007 41.128857 51.749886 21.505417 -58.791767 -21.485235 36.834538 -116.41658 96.80393 41.116722 -76.49026 43.455105 -2.7433636 17.825617 -72.97713 96.54212 120.37508 27.833006 27.670816 -21.972155 80.42759 80.99077 -47.922585 -3.3185635 16.10406 19.551237 117.50144 -34.997166 -43.559097 89.91042 -73.954544 10.548874 47.62887 25.622568 -51.04021 23.798103 -3.735711 29.033966 103.21738 51.970432 107.78823 -28.872347 -102.16568 10.743498 -45.30092 2.0313253 31.097515 -11.755196 156.64052 46.699986 -63.967167 -4.4812446 49.1679 68.37833 38.861774 -7.470556 -19.391611 2.405599 62.572876 67.64253 -17.106735 -11.592493 -65.08904 12.9644575 -55.952618 -0.76738435 2.0191855 -25.751019 12.15016 -41.97899 19.974142 -5.6404424 33.044964 31.12281 15.920042 39.57965 11.019876 33.73219 8.494877 2.4656124 13.019037 13.917883 8.240032 -6.290665 32.12956 80.3219 30.272915 -2.2357545 -17.1169 6.480942 -3.7619376 43.839096 10.675351 -18.71556 -44.909554 -25.088223 -31.895191 47.44285 -4.329174 3.5027385 19.484163 -33.01821 -13.550984 -9.014182 1.7737095 50.031597 -22.75291 -55.83603 -56.016422 16.391104 29.631666 25.843725 0.99288183 15.625099 18.759275 7.256796 -15.588392 7.368202 60.45807 -6.1058493 -79.48329 -37.263138 -20.261173 -6.3298607 -5.66103 -12.514581 48.159847 15.747706 12.869928 -41.394558 -12.483619 -21.244669 19.995424 17.641653 -38.068356 39.030884 36.688065 49.70421 0.8419251 -81.5116 -33.495728 28.764175 -46.682762 -28.156994 10.184347 -8.808061 11.618788 -19.326572 37.605873 30.102688 57.639595 -8.985954 6.7739935 -5.4102535 6.1465616 3.2195632 83.878395 71.921265 -11.2395115 -36.595814 39.619354 36.807438 -0.67577934 -19.750267 14.254696 8.443681 51.60687 -48.522274 -36.752316 -27.413652 70.13099 18.84063 20.852642 -34.86047 95.83467 -12.75891 20.394892 -82.10818 -15.805667 -25.855616 41.715958 17.765617	Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc is the pentadecasaccharide formed when three molecules of the Shigella flexneri O-antigen core pentasaccharide alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc are joined end to end via beta-(1->2) linkages.
5360696	3.7309494 3.899731 -1.58489 -1.6837106 -2.532039 -3.377254 -7.1126075 -0.34730297 -1.1693141 3.3577886 5.850533 -5.798488 -0.52537835 10.427413 1.9887859 1.4291892 7.4621925 0.9979594 -4.0550494 5.250532 -3.784986 -0.31633008 -5.490301 -2.8013449 -3.2254448 0.4308961 -0.8489204 10.836818 -2.1884813 -2.4251263 2.5640116 0.5126446 1.1722155 4.3142643 4.630989 -0.9263847 1.0816095 2.2314641 -2.1583362 -1.8748106 -3.7627087 2.481074 6.6698785 -2.769941 1.6926181 -3.335519 4.766024 -5.087051 -0.7656537 1.7502035 4.499322 -3.8804765 1.4581287 -0.6310463 -2.0067801 3.8196154 -1.759061 1.8027333 -3.8659067 -0.6962699 2.3113725 -2.9704616 -4.3557134 7.0997996 -0.17548925 -2.013656 -1.6432711 1.3296791 0.69536805 0.33197337 -1.715616 1.5451366 -0.3972475 -0.8539621 2.4650495 -3.1449451 -2.5888188 9.425462 5.5395055 6.3010244 -1.7319182 -2.983839 -1.1972337 5.144971 1.7734549 -5.086115 1.2713659 -4.7222357 11.327647 -5.145271 0.8851512 -3.4591858 -2.7043877 1.4125341 -1.050826 5.5124364 -3.412663 -0.12285532 -3.9678998 0.08778402 -0.8730336 -7.9074693 -6.52772 0.29508856 3.8976161 3.9298 -2.713322 -7.924548 -3.6324742 5.218042 -2.5346014 -0.6664245 1.7530518 -0.75070995 9.056952 -4.812352 1.4934024 0.70382005 3.8689234 4.621639 0.37455267 1.4719179 -2.8077192 0.16117878 7.594784 -7.764624 7.1701236 3.650468 -1.5278754 4.830503 2.349444 1.714843 -9.936302 3.2329977 8.131338 3.1066442 2.409965 1.2580435 2.583102 5.7896485 -3.5817726 -0.0074552596 1.3650774 2.81556 2.305626 -3.0389915 -4.9470825 4.041853 -2.3134637 3.3441732 1.1121147 -1.4666871 -6.401503 1.3046558 0.31875002 -0.7336553 2.8068378 1.3454973 3.3884501 -4.096725 -4.349171 -0.26715577 -7.2100043 -2.787568 -3.1682591 -4.7080703 8.006133 4.0434313 -2.8411927 -3.1823983 -1.5273145 1.2199622 3.3598213 -0.59712833 -0.2230352 -1.275688 -1.5038078 4.597659 -4.7603188 2.6116061 2.5313148 1.9502484 -5.695609 -0.6993612 5.338645 -2.3345726 -1.9005104 1.5672733 -1.9659185 2.9613125 5.700362 0.6511538 3.5301602 -3.0805104 -2.4186354 0.7630339 3.209702 -2.2101355 1.3248785 2.8499837 6.4107466 -2.4907193 3.2047665 2.667233 4.5113297 4.719116 1.712086 -0.7773213 1.1029058 5.1604614 -0.39988646 0.31308278 -1.7580311 -0.994158 3.5811687 1.8001298 1.0424428 -2.48276 -2.262667 0.80698234 6.5302315 -7.7304873 -3.7161317 -3.8168406 -2.0136132 -4.490159 0.46051973 -2.8821905 0.12087038 1.2197254 -0.13787884 2.1988096 3.766632 -1.2373884 0.46255592 3.2662716 -0.7734891 1.5533618 -0.63500065 -3.5548522 -2.7569447 -5.9668202 -5.465954 0.89663327 -4.6121078 -1.3718714 2.1998558 3.3382833 -3.004925 -1.7830412 2.3462634 4.1717916 4.2474766 0.27561596 -2.3133955 3.0675895 3.1746068 -4.78052 1.231037 -3.6543536 -4.740013 0.68637216 -4.976437 1.5481582 -7.299757 -2.883977 -1.9200404 -1.4233277 3.6021686 3.49025 0.9340715 -3.0681405 -2.2686386 8.153349 8.273356 -5.134558 -0.91895497 0.7126706 -4.127303 -4.778636 -9.670736 -5.562896 -6.0565057 3.422061 1.375031 -5.867442 -2.3228123 -1.5490999 5.500113 1.2210497 0.7818074 -0.36900502 9.085119 -0.91662055 -0.60055 -6.7146907 0.23490772 -2.5615401 0.73321486 5.6777444	Dextromethorphan is a 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the sterocenters at positions 4a, 10 and 10a have S-configuration. It is a prodrug of dextrorphan and used as an antitussive drug for suppressing cough. It has a role as a NMDA receptor antagonist, a neurotoxin, a xenobiotic, an environmental contaminant, an antitussive, a prodrug and a oneirogen. It derives from a dextrorphan. It is an enantiomer of a levomethorphan.
44559077	-0.3301143 4.270026 -5.1013527 -2.2257426 -3.6251068 -8.814199 -6.704551 0.95186365 0.10250221 5.26604 10.3046255 -9.490521 1.2463586 16.352438 9.064848 -2.4985816 10.66966 -0.041981358 -16.325634 2.5658205 -2.2797384 -10.841418 -2.0081184 -4.8591046 -1.1897367 -0.8255344 0.60706306 16.505432 -1.7256173 -3.979833 1.2156472 -2.6817403 5.330225 5.605055 5.086168 3.937859 1.6544036 3.1434355 0.46064016 -6.1661873 1.4808927 3.2227836 2.331111 -13.193137 1.7545842 -6.2816916 7.840734 -6.66187 3.2090619 7.3652325 8.163225 -3.5361352 8.64611 7.5937552 0.08900177 6.1281137 -8.341425 -4.434483 -4.731461 -4.150333 3.2228045 -4.3525615 -5.108248 6.9357023 -2.0771484 -3.9017677 5.216679 4.9466043 0.75534576 4.37316 1.967554 -1.5579059 -5.2234917 0.4433384 1.0299928 -5.086481 -7.8082952 12.291486 10.45056 6.636269 0.04772307 -4.810694 -2.0116682 2.0595496 2.6109807 -4.038967 -1.8738253 -8.161449 11.29085 -3.6427002 -0.5573615 -5.351959 2.0669668 -1.7029763 2.1364272 5.3579035 2.949178 3.0014179 -4.166708 -3.5094464 0.60287374 -13.449797 -10.742769 -3.1896272 6.2533665 5.7555294 -0.6202102 -6.7623177 3.0986998 0.06512963 -5.9081755 -1.1877736 -5.948347 -2.7754185 8.369878 -5.5216317 1.003668 -2.8562384 5.020948 10.620091 6.699925 0.849117 -1.2224514 -0.73618186 11.080416 -13.418812 10.007824 4.993416 -6.708475 8.256257 4.02964 1.6304489 -12.572609 2.9403548 15.312147 6.6122713 -1.2908406 0.69806504 7.3755546 13.324979 -6.5776496 -3.213463 -3.0882928 7.7150884 9.334294 -11.897365 -3.98544 -0.25223014 -10.533788 0.7932803 4.549608 -4.8381243 -20.631178 5.622075 -1.6352581 0.0020610392 7.688256 3.615788 3.1289573 -10.151217 -6.9965754 3.2950356 -0.92838204 -7.237581 6.8041024 -2.2363381 11.67065 9.683705 -7.9347353 -7.149929 0.18607365 7.9821906 5.8766475 -0.87405723 -0.98720694 -3.3724692 4.2209845 4.8066363 -4.708888 3.8218105 4.1048594 -0.56812865 -12.34508 -6.724769 6.0265656 -2.8292391 -10.88249 4.820376 1.7192855 2.6047962 3.177288 1.623237 2.409934 -0.54446363 -3.5426462 -0.88570136 8.940959 -3.9351816 0.2993746 1.5415936 3.4981399 -8.824285 3.936738 6.859874 -0.3947098 0.9357042 0.74286014 -5.035911 6.039136 1.5638694 -4.9278426 8.319819 -0.06452006 -7.2804728 5.3720117 0.76559144 1.4569833 3.595513 0.4628041 -2.6177573 5.714654 -9.226467 -6.7995787 0.6515593 -7.060536 -2.5610614 6.1955876 -2.5172625 4.008096 -2.4899583 7.156816 9.976452 3.8121717 -4.7868395 -1.6540357 0.25798026 -2.413334 -1.9150459 -2.1500485 -9.731858 -0.85747623 -5.1324034 -7.668217 -0.66647995 -1.2214384 -1.2530606 3.1740313 1.0595639 -4.041657 -0.34753603 1.4107523 8.289114 3.629069 1.330432 -2.8169014 -0.6825044 5.374085 -7.5515933 0.8398056 -5.7939134 -3.6147046 -7.989405 -7.200837 4.3199024 -9.622129 1.9685408 0.80012876 2.0547826 2.6278894 4.2433267 4.835312 -5.3182287 0.91852087 13.272189 9.470859 -2.560606 5.5112586 9.470329 2.7855198 -1.9117306 -17.839228 -3.7675653 -9.529247 8.809663 8.0840225 -7.2661796 -0.44069636 1.016524 12.784755 3.4116712 3.1145093 1.939449 12.515567 -0.7958057 -0.21064386 -8.690042 4.5068183 -2.53639 2.785602 7.2796645	(2S)-6-(gamma,gamma-dimethylallyl)-5,4'-dihydroxy-3'-methoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5 and 4', a methoxy group at position 3' , a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as a metabolite and an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It is a dihydroxyflavanone, an extended flavonoid, a monomethoxyflavanone, a pyranochromane, a member of 4'-hydroxyflavanones and a member of 3'-methoxyflavanones.
195923	-4.3870277 7.8469663 4.186982 -4.253348 -2.6974785 -15.643258 -1.303602 0.41151023 4.268148 2.6848307 3.4367595 -6.859183 -6.551564 3.6841958 1.3044087 -0.5357968 1.6032851 -6.4082665 -18.683681 8.477833 -7.3825502 -11.673712 -6.9960203 -6.0770307 -5.3529787 2.6207476 3.3707733 5.370127 0.06853603 -7.8679776 3.3087456 -5.175335 -0.6828802 7.0853662 11.873103 3.9150445 -4.7166824 8.597585 -0.8266286 1.7468231 -6.7957945 0.74594265 -2.3874226 -1.3209178 -4.1880527 0.18442735 -0.5370863 7.1882052 -1.8248831 15.758082 7.3648586 -0.36732632 6.869449 2.0437708 9.710914 -0.5144345 1.4803637 8.052597 -2.9634657 -3.963486 1.741271 -7.8443966 5.9245543 6.408178 -5.04817 0.80079603 6.2670007 1.712353 -1.8776265 -2.980649 0.9377426 6.3636994 -7.9798374 1.9636896 -3.6497102 -2.9132998 -10.842187 7.1720276 0.17168096 3.273336 -8.865488 -5.6827826 -2.849532 3.6282306 5.6049767 -5.2088823 7.446885 4.492125 10.785692 -1.0243275 -1.392968 -3.1464481 -0.42495432 3.6490989 0.7496295 2.0553596 3.6082485 3.559928 -2.3896224 -1.022331 8.233607 0.19223961 -9.496618 -4.2975397 3.8255033 -1.481623 -4.700416 5.714645 0.67935896 3.212651 -5.6676555 -1.0918688 -1.7064438 -2.052009 9.745382 -6.7185287 -5.001162 5.784992 6.4074087 6.991258 6.001463 4.4981284 -10.006465 -1.2727904 4.3166237 -10.903947 12.02128 10.203507 -8.580223 5.2399273 2.5344708 5.7235227 -9.915079 10.962828 14.762981 0.012666911 0.11765187 -2.0329547 17.01214 6.462064 -6.9707274 -0.99990153 2.3932867 5.802541 17.048143 -10.418644 -4.030088 11.553361 -8.1557865 1.5990257 4.751012 2.298796 -11.378279 4.838578 2.0527706 3.2976713 12.008231 8.4966345 15.299967 -4.185332 -12.680331 -0.19595869 -5.9981813 -3.9121845 4.3954988 -0.8117086 19.18156 3.6504474 -6.095685 4.2273374 4.01694 10.027422 5.981012 -2.8276181 -4.42553 0.4980306 14.36564 13.134372 -5.1335745 -7.296526 -6.640583 -0.68367654 -8.831578 3.5427155 2.855176 -1.3737142 2.1775312 -3.3196893 5.23478 2.4645755 6.4920635 5.9687443 1.5271623 1.3489401 1.6216419 5.0294785 3.1563385 2.7278361 1.4861655 0.0917828 0.26808426 1.1828971 5.3587737 8.311288 5.5305943 -1.4127886 -2.222488 0.0754115 1.0549713 3.7508354 4.751954 -2.6919065 -3.9331074 -0.6366593 -4.015659 6.969096 -3.8981712 0.9959652 6.5974517 -4.527337 -1.7134858 1.2652177 -0.62234735 8.0328245 -6.423504 -4.396139 -6.8294415 4.8431215 -1.7061409 6.7293334 0.69519305 2.2353244 -1.0728772 0.9961072 1.7154772 -2.7353263 6.1719055 0.8308113 -11.338027 -4.6987925 -1.2858813 -1.1786166 1.0759931 -4.257881 9.819394 2.6283379 -2.4292727 -4.6064415 -3.3299572 1.3412106 5.4053802 3.6609945 -2.1142988 5.5188026 3.8113818 0.905761 2.014676 -8.704588 -3.9320705 4.1241503 -1.5172325 -5.4770727 1.9566779 -1.1603628 1.875521 -0.68506074 5.5251975 3.1686854 8.98481 -5.0089917 1.9514413 -0.49773842 -3.1058817 -0.09390229 12.886911 12.696355 -2.3537884 -6.5098343 4.5338697 3.9470658 -1.5380642 0.59396845 2.3889592 1.5498427 11.08443 -4.9935513 -4.649435 -0.033741713 10.093827 3.327479 6.0968018 -4.775772 14.122761 -7.350308 1.0908861 -13.825467 -4.5762396 -1.3596671 6.926556 4.2867837	Beta-D-GlcpNAc-(1->3)-D-Gal-OH is a disaccharide that is D-galactitol in which the hydroxy group at position 3 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and a galactitol.
3035405	-5.7104707 17.198042 -12.077542 -5.463138 -5.0671067 -22.709177 -11.1304035 6.558088 -6.119295 8.597581 4.2956147 -25.213646 -4.435422 9.568304 -6.122594 0.15198676 4.5424647 2.0010705 -36.19295 12.536917 -21.557236 -21.648605 -13.959128 -25.204155 -11.480999 9.508368 4.9862843 24.999317 -11.318083 -16.841137 1.7433155 -13.529949 4.317129 23.834625 22.137552 11.973958 -11.267557 8.878511 -10.468528 8.265377 -7.1159706 -0.60070777 -1.7191615 -2.34903 -21.905409 -6.4933314 4.213962 11.801264 -0.8298837 22.21618 15.402106 -1.9846841 11.214766 10.31594 4.908429 -4.372362 4.138889 4.0541134 -5.3130145 -11.072439 -0.25112307 -11.408582 10.843236 25.680088 -8.881536 0.40845323 15.930986 12.571269 -1.5246866 -0.25487697 -0.6888635 16.461683 -19.63113 -2.0212514 -0.20467365 -10.368715 -18.88993 26.04876 16.895899 19.951508 -13.794339 -15.175376 0.37258303 23.182753 7.795425 -12.8613 14.736119 1.3457513 38.052944 -14.545218 -1.6839018 -6.5025682 -0.8167224 8.443985 -11.220097 16.329063 2.811938 0.07757117 -7.896209 1.9502699 6.057056 -4.255233 -26.164486 -7.983838 19.473427 1.1438193 -7.3382173 -0.01988207 -5.217514 25.687765 -16.808193 -13.024927 -17.57444 -4.212289 23.502825 -13.807352 2.44797 10.490834 16.809795 23.082653 8.946417 1.4713523 -27.402754 -3.0726426 16.947018 -27.844934 34.56397 25.583452 -6.618496 18.79646 25.186947 -5.0084505 -27.641943 19.638218 34.194027 -2.3998094 8.55019 3.4588199 32.049896 15.042397 -9.669513 -6.591549 -0.64457 21.169666 33.047348 -21.108404 -13.8276415 26.694992 -21.239887 0.604619 9.99527 -1.3585979 -38.719448 8.523281 -0.77874243 -3.8810706 34.797955 16.761814 23.47843 -18.490042 -24.661583 2.519948 -29.850195 -13.986367 6.713689 -13.346684 40.237057 21.00058 -18.07728 -9.069394 -3.2693577 19.307392 15.020545 -4.8886847 -5.7801437 -10.948434 26.988964 30.211866 -21.568098 -10.090613 2.495425 -1.3027784 -20.446447 -2.919403 20.1734 -2.6138866 -2.3987293 6.1584234 14.247997 9.496065 22.298775 22.148386 5.468743 -8.124603 -7.432601 11.049174 10.612207 9.725033 3.9296656 2.9009714 -1.375183 -14.309403 13.843424 20.412 7.3105717 1.1602921 6.8040037 -10.423798 6.582039 8.066206 13.025004 3.4925177 3.9523652 -2.5692246 10.0040245 12.304467 -6.1511903 -4.234273 -0.5496249 -6.230773 7.2733483 -16.003633 -11.76914 5.3085938 -37.150627 -11.037596 -7.273263 -1.0282543 -12.035821 7.159364 1.4213364 10.276146 -1.6008868 -3.5829654 6.1857767 0.36307687 16.253702 2.0634563 -3.2564719 -9.302602 -3.9920352 -10.643023 -2.8576276 0.0612295 8.217782 -6.6132655 1.5979824 -3.9803383 -10.5484 2.3343768 27.849382 10.698361 -4.7320957 12.182406 -8.471136 4.6965914 16.646465 -21.315699 -5.763351 -3.963933 -4.3356266 -15.875834 -17.26787 0.9373445 -5.3186226 0.30327895 8.041083 1.200075 20.250792 2.3304796 0.13516289 -9.048004 -5.947446 10.149852 24.993763 3.0537894 0.22865748 -4.704339 -0.542849 -10.743602 -24.719751 -8.920243 -5.3339586 10.091528 24.226562 -15.047953 -9.195073 4.9165115 23.348219 3.760996 12.870868 -12.308373 34.8386 -13.282265 -1.3604457 -33.271763 8.268884 -4.492378 4.1623273 13.960414	Caspofungin acetate is the diacetate salt of caspofungin. It is used for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy. It has a role as an antiinfective agent. It is an acetate salt and an antibiotic antifungal drug. It contains a caspofungin.
439391	-0.6871593 2.297378 -1.1637349 -1.8513336 -1.5345896 -4.1331615 0.5043206 2.1780534 -0.7249297 0.86307293 0.33132324 -3.5678413 0.07833621 -0.56179786 -0.6809748 -1.4038098 0.7863948 -0.3752848 -4.4011607 2.2987213 -2.4560041 -3.665833 -1.0638121 -3.7551925 -1.3848857 1.0388521 1.5597839 1.821622 -1.8606957 -2.957259 -1.0034091 -1.5854968 1.0579271 3.4742994 1.375723 2.9688232 -0.5338141 2.8649664 -0.020725055 3.9489589 -1.9030143 0.4741446 -0.051733345 -0.7685355 -3.8463717 0.92693114 -0.30199224 1.2852433 -1.4213442 2.7182956 1.9785737 1.307301 0.95478046 2.8031278 2.0335913 0.47762948 0.43077108 0.5717726 0.471691 -1.1802348 0.006030768 -3.196467 2.1386561 3.1813476 -1.9068092 1.190836 2.1566322 0.30033427 0.862051 0.26564592 1.9768147 2.5672522 -2.2927554 0.3912416 -1.3845956 -1.4017762 -1.9814377 0.7710274 0.6993321 1.690952 -2.2957573 -2.4840598 -0.27304688 1.7039068 1.3917489 -2.3406978 -0.66584593 2.3998847 2.7632585 -0.23498374 -0.1568074 0.14375365 0.42753395 1.8533616 0.20107047 1.1186402 0.24764657 -1.0734408 -1.7152977 -0.042509735 1.3540869 0.18197197 -2.7355034 -2.9099703 -0.9536931 0.010144345 -2.7861266 1.1177505 -0.18845595 1.5441602 -1.3426571 -0.9739583 -2.258384 -0.19203056 -0.30063513 -1.0426493 0.4952361 2.2178407 0.8952826 2.9535387 1.1961962 1.143634 -2.4379027 -1.1807219 0.18906939 -1.7211971 3.0157635 3.8642879 -1.6993489 0.274517 2.8978188 0.7392024 -2.707826 1.2069869 3.3340192 0.03683105 -0.5869198 0.26651287 6.8856096 0.02848193 -1.4183062 0.17541444 0.092944875 3.1633143 4.3844247 -5.476601 -1.8137729 1.8226268 -1.4860499 1.3273474 0.48905724 -0.9513348 -4.074378 1.0261891 0.6945075 0.87137216 4.341048 2.7317634 3.7317286 -0.38762218 -4.6361003 0.9116642 -0.6985562 -1.9925706 0.42085826 -2.000698 5.0570884 1.5712883 -2.2915862 0.8478749 0.24731365 2.7780652 1.5331258 0.3178603 -0.76733714 -0.42455196 5.585844 3.6868665 -3.0716703 -3.828488 1.8925484 -1.9645531 -4.1159325 1.7724066 2.9926994 1.7166852 -2.0940096 0.07423636 1.5856361 2.2410786 3.3885787 3.5626855 0.9957425 -1.7172116 -0.7624645 0.85425216 2.1232257 1.8374674 0.64655507 -1.265441 -2.8715093 0.55443245 1.0119783 2.2430632 -0.4947116 -1.3087031 1.0885179 0.6211624 2.110699 1.8997959 1.4146005 0.6602455 0.073378965 -1.3782469 2.5842135 -0.31051424 -3.6553497 -1.661197 3.5188115 -0.80353236 -1.1218741 2.4268389 -2.3623374 3.0291293 -4.6651316 0.09744683 -1.7050477 3.2346187 -2.2244606 1.8352641 0.81103575 1.3229383 -2.1708965 -1.2439599 0.7122376 -0.066553734 2.2108502 -0.024173543 -2.315791 -1.0526017 -0.31854644 0.34068808 -0.48763078 0.31941566 1.7422512 -2.1307101 -0.45241976 -0.75932586 -2.2856212 0.24049106 3.5341036 0.874888 -1.6444466 1.8408895 -0.7955567 -0.7134239 3.067498 -1.8536206 -0.48292232 -0.2479819 0.53343534 -3.1583133 -0.31971255 -0.6800846 -0.33716506 0.8157048 2.2420883 -0.9344959 2.120892 -2.6582916 -0.53635895 0.5038313 1.3181603 2.131166 2.6044192 2.03802 -1.6460663 -1.2369232 -0.95653075 -0.91099364 -2.7863855 0.7646632 1.2821362 -0.08605139 2.914657 -0.94186276 -0.15589142 -0.12598242 2.7351294 0.6357219 3.9958315 -1.6293609 3.00072 -2.0273442 -1.0423428 -3.493509 0.39608112 -0.70970184 3.5800743 1.7934517	(R)-2-hydroxyglutaric acid is the (R)-enantiomer of 2-hydroxyglutaric acid. It has a role as an algal metabolite. It is an enantiomer of a (S)-2-hydroxyglutaric acid.
160603	-0.52648646 2.0855 -1.3236558 -1.8928909 -0.7563547 -3.2761116 -0.021465832 2.784092 -2.1764288 1.788597 2.0692515 -4.1009846 0.5285697 -0.058971673 -1.1564 -1.7622327 0.22814813 0.8407043 -5.1100907 1.6007184 -2.3968205 -2.7296522 -1.5434091 -3.2717323 -1.6087039 1.8073881 0.56703573 2.468487 -1.8028331 -3.0756545 -0.30081096 -1.3118961 0.97188824 3.042499 3.381207 3.275569 -0.90310997 3.0563731 0.06801337 3.241702 -0.73263204 -1.5692308 -0.6973375 -0.63821214 -4.0581703 1.8789979 -0.10960001 0.8011569 -1.8148676 2.0821488 2.219674 0.8137701 1.0859618 1.2371776 1.5552377 -0.50252306 -0.5530124 -0.38442093 0.015514821 -1.4110787 -0.7945888 -2.7113647 2.1056998 4.193296 -1.8019085 2.3376713 1.417989 1.203893 0.9991873 -0.7054053 1.5223508 1.7338879 -2.4420455 0.7654769 -1.5833911 0.060092524 -1.2485839 1.4730841 0.54677385 2.6296828 -3.4817 -1.6076305 0.3684293 2.4080622 1.0600853 -1.6322505 0.002254814 1.3431073 2.4109619 -0.7656189 -0.25487566 1.3656212 1.0302032 1.0757438 -0.7396917 0.18010053 0.23545025 -1.0805608 -0.39657804 0.41805887 1.8952657 1.3847383 -1.9408602 -1.6764318 -1.7789173 -0.071290314 -0.5931467 0.59730965 0.4859197 0.9586926 -2.0537806 -0.84668726 -3.680856 -0.39316255 -0.2855416 -0.6581637 0.8604464 2.1016974 1.7961731 3.5651011 1.8578331 1.1103642 -2.0762389 -0.7158494 0.60267097 -3.5913472 3.6115558 3.967674 -1.5632219 0.07353699 4.214853 -0.31833884 -1.967329 1.4119178 2.7603917 -0.9230567 0.09727734 0.28827462 5.8566403 0.08440574 -0.9701652 0.3680769 0.75324374 2.7871573 4.0796905 -4.497977 -1.9914622 3.2014089 -2.8445127 0.3279332 1.1788315 -0.8192441 -3.7237198 0.7337688 0.06891885 1.3439237 3.3868575 2.1234295 3.4555068 -0.7004638 -3.6619315 1.7820776 -0.7513273 -2.3957603 1.3186028 -2.1378126 3.3839924 2.7128365 -1.619227 0.3923404 0.06767103 2.6369221 0.6045792 -0.0015480518 -0.7037628 -0.8085407 5.722128 1.8877417 -3.5558586 -4.6262016 1.8067333 -1.2260916 -3.1191938 0.16827214 3.0775218 1.9269046 -1.4453086 -0.72153914 2.2219381 1.4149499 2.4949427 4.003888 1.1963341 -1.9144567 -0.97989935 1.6080675 1.190038 1.6396883 1.3040669 -0.5492173 -3.4866526 -0.6264563 1.2475848 0.8435715 0.6567222 -0.84537315 1.3419118 0.42918062 2.1639454 0.9859473 -0.031598587 1.2314767 0.80344343 -2.0280788 1.2620487 -1.1146947 -1.5320196 -0.5393008 3.1396377 -1.0274626 -1.7350634 2.5827062 -2.3743484 2.3383412 -5.2948356 0.9610337 -2.8375032 0.44959652 -3.041048 2.4274154 -0.0734337 1.7294688 -2.1080456 -1.3642508 0.8043855 0.28991795 2.4916334 -1.3625333 -1.0479964 -1.4349998 -0.7483245 -0.2335717 0.3525156 -0.35388118 0.23685537 -0.716287 -1.0594249 -0.5276441 -2.0208907 2.0773268 2.915945 0.72064805 -0.47861165 2.236507 -0.38608775 -0.5442277 3.3162026 -3.2112584 -0.03893537 0.3904696 -0.05373255 -2.8132424 -0.61659175 -1.250518 0.9662275 0.66374 3.1380246 -0.11152375 2.8897495 -1.108333 -2.1731308 -0.55307454 0.7746673 1.3813769 1.7702371 1.6439329 -0.38748094 -0.40716112 0.68257797 -1.7739207 -3.7434294 -0.45419997 -0.61136544 0.13033834 3.4467266 -0.73597723 0.4751379 -0.07814515 2.7613251 1.5465643 3.3961244 -1.0968046 2.079236 -1.179 -0.7824007 -2.0003889 0.9587271 0.36376613 2.012453 1.3987775	L-allysine is an optically active form of allysine having L-configuration. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an allysine, a non-proteinogenic L-alpha-amino acid and an aminoadipate semialdehyde. It is a tautomer of a L-allysine zwitterion.
24503	1.0263997 2.2910893 -0.43219367 0.09302065 -3.881586 -0.71899486 0.6212386 1.2725205 -0.5775567 2.2566247 3.5209074 -1.6095514 1.9334036 0.46752405 0.49995187 -3.1915445 -0.16467029 -0.79633355 -3.1606574 1.6928583 -3.2503815 -1.304578 -3.3394964 0.21527901 -3.6202688 0.38181067 -1.3765281 0.7115628 -1.0893284 -2.7257771 -2.6600075 -0.97381437 0.6906128 2.808128 2.4283974 0.3908586 -0.06364751 -0.09364271 2.5800323 1.5612388 -1.582418 -1.527235 0.5534311 -0.5678806 -1.150836 1.3596758 2.2888036 -2.1497674 -4.6231623 -2.8625338 4.3912625 -0.9474704 1.3583078 2.364058 2.4199536 2.4976506 -0.5900707 -0.7529856 -1.7626096 0.061934724 2.2278056 -0.18222907 -1.074282 0.57449 -1.7481925 2.0783234 1.6702302 0.8791804 0.124344334 0.103042096 0.8303592 0.527907 -2.4457893 -0.9178957 -0.66101587 -0.85176265 -0.89207166 -0.3863459 1.4430553 1.8519123 -0.95186013 -2.3315058 -0.16250414 1.8735781 -0.7122829 -1.1725045 0.48193318 1.3614262 1.4960033 0.4834581 -0.4000648 -0.56609845 -0.43417165 -0.020900838 -2.4158003 1.3157718 4.0377073 -1.923008 -0.9500849 -0.0020102598 2.2233176 -0.5428288 -1.7512853 0.20968539 -0.45352694 -0.8838672 0.99942887 -0.27703518 0.17435443 2.5549018 -1.8542484 0.7039704 0.12107111 0.18498741 -0.08286774 2.9792883 -0.96850073 -3.2349367 2.0642 0.38028064 0.6953864 -1.9846663 -3.02959 -0.99655056 -0.7468064 -1.4774278 2.3887532 0.93396854 1.0152181 1.0136441 1.0850018 -1.0893949 -1.7551397 0.07178413 1.8148698 -0.23866503 3.7430787 -0.44741112 2.6558502 0.16717088 0.9907596 0.95088786 1.0528634 1.8107266 2.4232342 -0.9682195 -2.1058226 3.1099536 0.86111766 -1.6424725 0.17560999 -0.35732338 -1.7767733 -1.3809503 0.76076823 0.70552534 1.4745984 0.8019302 -0.14946154 0.5405146 0.44925782 1.2205317 -2.3445666 1.5332714 0.75109816 -3.4967263 2.9967804 1.4859306 -2.7820396 0.5150887 0.88756096 0.080887645 0.3511579 -0.42336342 1.343854 -0.6897733 2.590473 0.89120483 1.9273942 -0.29201514 -0.81811357 1.3390785 -1.0245465 -1.1126362 -1.0169208 0.7862754 -2.8983932 1.8304591 2.101724 -0.32551706 3.1088736 3.2616603 1.3932455 -0.31023768 -0.2644353 1.1922491 2.7220752 -0.83010733 1.0215558 -0.557127 -1.9746213 -1.0671403 2.5825195 3.5373924 -0.12690641 0.29254276 0.6231689 -0.783779 1.668849 2.227763 -0.90401316 2.1537006 1.2251673 0.8745795 2.6331863 -0.87437314 -1.683157 1.1851026 1.6882914 2.795129 1.8992666 -3.4362261 -0.36912104 1.8308352 -2.6499577 -2.0410392 0.950158 -2.3110886 0.1355342 -0.21606892 0.073116496 2.9638112 1.4655808 0.26980454 2.3784492 0.30256954 -0.26675937 -0.18931621 1.0179203 -0.55322975 0.959014 -2.122466 -2.1945162 0.32085294 -1.3876958 -1.5680449 2.155106 0.804048 -2.5167015 -0.6903137 0.9474077 0.30148548 2.5071857 2.2614753 0.570657 1.3377234 -0.29690513 -0.99164855 0.7525386 -0.9202496 0.5902748 0.38827634 -1.3895462 0.7579349 0.62496215 -1.9151671 0.190414 0.88784885 2.7182395 -0.19620745 -0.14912045 2.1721475 1.4398556 1.5882297 1.862764 -1.2876992 2.6841915 1.49148 -0.040099088 -0.7091675 0.39190215 -1.7677943 -3.43068 0.3609805 4.278089 -1.7994273 -1.9761579 0.93199396 0.45835933 1.7237715 4.3274255 -0.84092945 1.568582 -1.8554562 1.4340653 -0.32154405 -0.80019987 2.0819006 1.5690587 -1.3008538	Dichromate(2-) is a divalent inorganic anion obtained by removal of both protons from dichromic acid. It is a chromium oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen dichromate.
2751795	2.9311182 4.9303102 -4.1349297 -3.784273 -6.0745335 -2.4085119 -3.5125365 -0.02812361 0.7753865 3.7481174 7.7698903 -9.227759 -0.92451787 12.827509 2.6470053 -0.79441965 8.799976 -0.5770704 -10.570375 2.8928297 -2.1502662 -9.256467 -4.0975685 -0.21273753 -4.759792 -0.57973003 -0.1662574 11.5809965 -1.5872096 -5.8269763 1.4156878 0.74310386 -1.7396286 5.545224 8.940597 3.0935826 -1.7627288 1.1960187 -2.7546723 -0.5243616 -2.6742742 1.2663622 6.689041 -7.1993804 -1.7619503 -1.779389 3.1174953 -1.6953906 -0.21520433 5.13648 6.69187 -3.0917995 2.064067 2.662148 0.058396243 5.6446185 -1.4091477 1.8212137 -0.96059483 -1.1441331 2.2676497 -4.561317 -4.0412693 8.654458 -3.9612062 -0.8173235 3.6576107 7.496635 -1.782195 0.47690716 -1.7289051 1.568332 -6.556821 -2.3176475 1.7243376 -5.254323 -2.8418665 10.929702 6.2869034 8.282589 -2.7673965 -1.844223 -0.6399799 6.7711782 1.4797267 -3.0506718 1.9211766 -5.7227187 11.688034 -5.746279 1.0372374 -2.7250714 -3.1287081 1.4484073 -1.1042098 7.2098856 1.5546505 4.051561 -4.3816395 -0.6577556 0.7199811 -10.796872 -7.484442 0.1668971 6.2959356 2.2441366 -4.4005275 -5.300884 -3.1180289 3.7918844 -6.8400564 0.5193586 -0.7944631 -2.5644403 6.6836176 -3.367819 0.61170775 -2.2809472 3.8583198 8.476956 2.6281312 1.7808322 -5.369857 -1.4104154 6.4446898 -8.710152 9.356721 2.0514345 -2.1818247 5.125147 4.1388707 0.25133768 -9.178824 0.36385837 9.439416 3.7759748 2.44665 1.9799695 7.287961 9.51579 -6.045228 -0.82877994 -3.7807415 3.576106 3.7595525 -5.4621787 -7.4165063 3.7273657 -3.960914 -1.0259355 -0.5082487 -2.2004063 -12.897708 3.336782 2.1458266 -3.3997142 5.2487483 3.6337883 1.3787102 -6.1060915 -1.0813414 3.8185172 -4.4368196 -3.3486295 -4.535234 -0.4313665 8.889585 3.7169251 -3.4133415 -5.640349 -0.45430055 5.3186564 1.4123292 -0.68813235 -4.0615335 -2.6625903 0.077763446 4.92268 -2.6336033 2.6627634 -1.8163595 0.92875504 -7.2724457 -1.5447266 1.9715595 -2.234468 -5.661882 5.3907638 -0.106481194 0.55601466 4.2204204 6.011222 3.675154 -5.308009 0.20086403 -1.343957 5.940104 -2.3352826 0.58716786 2.1237776 2.2738883 -2.9185 3.2726629 7.155907 1.5591402 4.0736856 3.0148754 -3.1969013 3.926873 3.3580675 1.6312146 3.3187857 -2.8401008 -1.6024127 2.682314 0.8269777 1.1335472 0.24801704 0.2553391 1.7274685 2.4661171 -6.975808 -2.4232976 -0.27086183 -3.2553024 -5.9507527 1.9188362 -1.1038666 1.5738282 0.55622333 2.2333064 3.9707289 3.501064 -4.3637676 1.8983531 0.80415803 1.7901345 -1.249757 0.28036106 -8.340483 -5.5138135 -2.5166047 -5.486681 1.6329979 -2.7348022 -2.5628421 0.78274643 2.5363097 -2.1230028 -4.1856084 3.132864 2.6960511 -1.2326512 -0.10267186 0.24904314 4.1882043 4.1861186 -3.8515208 3.3800294 -0.836985 -4.9664373 -2.432865 -6.316848 1.9078004 -4.186441 -0.1444477 4.4284134 0.7481152 3.1697536 -0.0737334 2.3889358 -2.802816 -2.4448857 10.142547 6.241311 -0.012246974 1.9079647 3.0949266 -0.14462605 -6.037442 -11.090778 -4.3452005 -2.419853 3.6777782 4.0267653 -5.4928417 -6.721848 0.60789657 9.378023 3.2750123 1.8289732 0.07944014 10.67333 1.2286421 -3.4597287 -11.546028 2.9317806 -1.3584933 0.5594971 6.6378436	Horminone is an abietane diterpenoid that is abieta-8,12-diene substituted by hydroxy groups at positions 7 and 12 and oxo groups at positions 11 and 14 (the 7alpha stereoisomer). It has a role as an antibacterial agent, an antineoplastic agent and a metabolite. It is an abietane diterpenoid, a secondary alcohol, a hydroxyquinone and a member of p-quinones.
136047355	4.744361 3.6656296 -1.2877861 -1.775342 -2.9450405 -0.030460864 -3.1229243 -0.97390157 0.62797177 5.204338 4.894475 -3.1267307 -2.0675278 7.830929 0.65252846 0.64787585 9.909943 -1.7015364 -5.318176 2.8239458 -2.2918408 -6.2565913 -5.453948 1.100466 -5.022134 0.45887762 -0.25660837 8.691134 0.48995543 -2.8463156 1.9327394 1.952855 -2.3491936 3.5433264 6.9500875 -2.0428467 -0.7930485 3.648672 -3.1560912 -1.4487731 -3.9540284 2.253029 8.7141075 -1.7917601 -1.3745154 -2.4576936 0.48149946 -1.1382705 -1.0555475 2.340114 4.0304494 -3.0294006 2.6111794 0.19688277 1.0578979 6.5904517 -0.4248553 5.5029926 -1.3558123 0.26171464 4.994033 -3.094512 -1.8770344 8.710783 -2.0315473 -1.7529259 2.015695 2.153686 2.0783882 -2.2372317 -3.998018 0.63071305 -4.4806557 -1.2672637 3.382265 -2.366188 0.055702835 6.4787154 3.0709355 3.4147766 -3.6237748 -0.5377741 -0.20635152 5.7566137 1.8291686 -3.9988406 2.6779163 -4.636825 6.8802433 -2.8313718 2.1608837 -0.08771837 -3.3422956 1.432396 -2.1528664 3.166865 -0.8938603 1.7393259 -2.8666835 -1.5486277 2.559292 -6.7595644 -4.75513 1.0169194 4.231034 3.9986541 -4.4587307 -5.516456 -3.2542367 5.852521 -4.3634977 2.7949946 3.044164 -0.4045449 4.4303474 -4.8691015 -0.05430956 -2.237047 4.4409213 4.4928427 0.15972774 2.326879 -1.5922198 -0.9894277 5.2157073 -6.276793 4.793792 0.24087211 -1.7342968 4.8646927 0.6699561 -0.09488745 -7.0991635 1.1815059 6.230045 1.6198914 2.8578463 2.333497 5.2923737 4.672198 -3.2571871 -1.2081043 0.4237792 2.8271146 -0.22706139 -2.4134657 -4.540811 4.297845 -4.233367 -0.22109233 -3.9151473 0.033984903 -4.195984 2.8175526 3.7716014 -2.136812 2.5873666 3.5573897 3.503066 -3.286674 -2.5440037 1.2982538 -2.9273434 -1.7871153 -7.439971 -0.44381675 5.81952 1.1272889 -2.7003179 -3.0018637 -1.3095018 2.6546988 0.06277725 -0.73302215 -2.1034477 -2.6318295 -1.9843366 3.2487323 -0.3451804 2.010311 -1.820662 3.3818765 -2.6093948 -0.04755438 3.5020175 -1.150219 -4.2687306 0.5927557 2.6862235 1.1295395 5.311784 3.086351 1.8519373 -4.222604 2.176971 0.3306532 3.7096047 -1.0062253 1.9358462 2.990606 2.7349207 1.0668757 2.7329373 4.967144 1.6198115 2.2438648 2.7923596 -0.3714415 1.9830618 3.795106 1.0390707 0.3229037 -3.001059 -4.6268234 2.2110124 1.3152404 1.049608 -3.277591 -0.5353673 2.1559958 3.7775872 -2.727951 -1.5237802 -0.40546057 -0.467128 -4.5443993 -2.4534495 -0.079099864 -0.09490347 4.4075437 -1.9407986 -1.0033574 3.526594 -2.8629491 1.2406458 2.7538097 1.8325652 -0.01608944 -0.52572274 -6.546622 -2.3915136 -0.44277245 -2.9562664 0.9682653 -4.694837 -1.7095282 -0.5197804 3.7658854 -2.018817 -3.7916615 1.4513059 1.087917 -1.4826183 2.1009984 0.5784745 5.8608985 4.2088265 -3.014765 1.1234982 -0.34810477 -5.723161 1.3090396 -4.4648123 -1.697352 -4.65956 -2.5626934 1.1309701 -0.9716109 3.4365134 -1.0509607 -1.3366721 -1.0127316 -2.5071173 4.377077 3.106537 -2.9180286 -1.6828989 1.4861169 -1.9308083 -4.2536936 -8.042297 -3.4123363 -0.9663436 1.0335698 -1.8576815 -4.5016246 -7.58742 -0.92724043 5.8825355 1.7851464 1.7365997 -2.2651398 9.077242 3.160979 -2.6284673 -7.823569 1.4213415 -2.504191 -0.46104202 5.2837486	(+)-2-epi-prezizaene is a tricyclic hydrocarbon and sesquiterpene that is octahydro-1H-3a,6-methanoazulene which is substituted by a methylidene group at position 7 and by methyl groups at positions 3, 8, and 8. It is a sesquiterpene and a tricyclic hydrocarbon.
49852390	1.0094764 3.5269675 -2.3479674 1.0453568 -1.6320155 -4.9332733 -3.4331632 0.109179854 -0.06491856 3.2886186 -0.652419 -1.3312923 -0.41960722 1.3096194 0.67321706 0.1741763 1.7792861 0.73185825 -3.3930414 3.2800655 -2.4766908 -4.159654 -2.2013907 -2.149513 -0.78814876 1.2001467 -0.38625804 2.1201878 -0.87724054 -1.6873865 -0.6302127 -0.58139503 1.6061835 4.147391 3.4415324 1.1555105 -1.3738577 1.6561605 -0.6324064 1.6575762 -2.4797444 2.068679 3.8600345 0.09859967 -1.1628946 -0.9247697 0.45439 -0.57669383 -1.9711795 1.4773084 3.6709185 -1.07393 2.2926855 0.4881943 0.6385617 1.8406627 -0.48736966 -0.48552352 -1.5597174 -1.4336542 1.786619 -1.8504794 -1.0317328 2.9955792 -2.7366827 -0.09878214 0.5905852 4.2770004 -0.98957187 -0.075621545 0.82547325 3.9912333 -3.1234446 -2.1357946 0.6003608 -3.01504 -1.3115435 2.5660083 1.4189184 2.645549 -1.261204 -2.8030753 0.68310004 2.525847 1.9873054 -2.978137 0.3539679 -0.6559003 2.7687178 -2.1691842 0.37067562 0.007493697 -0.5877632 2.311629 -2.5004354 0.68244666 -0.73002374 -0.6068406 -2.6679692 -2.2370687 1.2922392 -2.3759632 -3.6520872 -0.36097443 4.059756 -0.8045744 -0.49429032 -1.8141711 -1.8209381 1.3327698 -0.9967451 -1.6153938 -1.0679665 -0.39450014 3.6621256 -2.254821 1.377156 1.0708679 2.5996196 1.733421 1.1029022 -1.2556064 -3.1461148 -1.0079142 2.676431 -3.3856034 6.0003057 1.7931415 -2.0625474 1.8603543 3.094976 2.4344873 -3.2358272 1.8804234 6.2757287 1.1713197 1.9805524 1.846773 2.83783 3.2951956 1.1216134 -1.2221639 -0.07429309 1.9757079 3.9136252 -1.2840917 -1.8373729 3.3271646 -1.8210659 1.0568886 2.142935 -1.2783207 -3.0973635 -0.5940925 -0.67798007 0.45102105 5.130177 0.8777179 1.7276194 -2.3417366 -3.390094 -0.12547682 -2.354718 -0.35493073 0.43551162 -3.082887 6.161169 1.8807706 -3.583132 -1.8609673 -0.63184637 1.3299084 2.8031933 -0.32047987 0.60944104 -0.5601641 1.302993 2.19867 -0.14516985 1.3218982 0.04516919 0.26175225 -3.9819217 -1.5315268 2.4572673 -1.6546776 -2.2656183 -0.32380635 1.2454226 0.07981946 3.6584747 1.455991 1.3715951 0.48782286 -2.1778626 1.1763514 2.9725153 0.25211903 0.054083873 0.6812389 -0.46040356 -3.409333 1.5359555 3.2013514 0.9049031 1.3075193 2.3198974 -1.2516929 1.4757859 2.2976637 1.2913512 1.8579427 0.93681777 0.015675515 1.9561017 0.8794279 -1.6376467 -1.5157164 -0.09279508 -3.083442 0.9422737 -2.7406542 -1.1869301 1.2708696 -2.2303548 -3.0978272 -2.244119 -0.7676845 -1.3738093 -0.6355975 0.765837 2.1632657 0.72707206 -0.7679033 0.22764662 1.3315731 1.8851053 -0.78737 -1.0760812 -2.0814886 -1.6623976 -2.3787224 -2.7511182 1.3171904 -1.50236 -2.912282 0.11737928 0.12772638 -2.409376 -2.745025 3.4389746 1.15859 -1.703734 1.9878864 1.855252 2.1857615 3.541171 -3.6895347 0.4482404 -0.58611465 -2.9748375 -1.7128348 -2.7700026 -0.30845433 -2.1102207 -2.087706 2.410236 0.050471663 1.291847 0.7532009 0.07874714 1.5861897 -0.180257 0.95738 2.0860639 -0.40777048 0.6850985 -0.782867 -1.1147335 -0.2625291 -1.7715194 -0.93017834 1.0447525 0.8233001 1.038247 -3.0566647 -1.3626792 1.0080096 0.7750687 0.42676485 1.0946739 -2.8463545 4.057406 -0.17595324 -0.6092931 -4.5528164 2.2637055 -2.08116 0.08237404 2.1484928	(1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has S-configuration, while that attached to the amino group has R-configuration. It is an enantiomer of a (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.
16759353	2.5778491 7.58153 0.92243785 -4.4467487 -2.0223808 -6.9601727 -4.8066983 2.601642 -6.123765 5.9337187 8.145035 -5.9774995 2.3329327 2.2263227 1.5130899 -3.797153 4.0054417 4.2560253 -13.052351 3.3757179 -2.3969147 -4.324963 -1.9393352 -9.108315 -5.198862 5.9553685 2.0776165 10.902262 -3.976437 -6.355485 0.5927457 -5.2354045 -1.8990222 6.3042 12.407657 6.208598 -1.5063599 9.12929 -1.4859048 4.469941 -0.92345786 -5.663101 -0.6857158 -1.2644799 -8.483332 1.6353103 -0.7261205 2.6107473 -2.574962 6.290872 7.182008 3.4010055 6.9284363 5.5909557 3.5500593 -4.6609545 -0.8188625 1.3959342 0.55153215 -4.055593 0.54753673 -9.460687 -0.27480343 11.589417 1.8202883 0.1697321 3.0732286 0.38724887 4.388988 -8.128735 3.229951 0.12538163 -4.866249 2.2057998 -0.6132692 1.7631192 -4.612063 8.0766945 2.4784577 2.1408076 -5.342942 -0.8996106 2.4083889 8.556967 2.2406576 -1.6611738 0.3502968 0.49951068 9.522053 -7.3859844 1.7899898 2.9822984 6.605919 -1.5520668 -1.4527583 -0.35848927 0.19249481 0.4438027 1.9347341 2.0504115 4.4793773 0.60002863 -6.3002067 -1.8826629 -4.1301727 5.3963795 -1.1316142 1.5223082 3.348057 6.56991 -4.81263 1.5469513 -9.204741 -4.3336744 0.8436941 0.071451314 -6.4132175 6.1852407 6.8772073 9.091323 11.171097 2.1831453 -0.24987611 0.19848487 7.549491 -17.27447 9.183865 11.824821 -5.6680155 8.180271 8.846008 -5.140029 -5.3569665 3.8696518 9.596303 -3.7482228 3.5347357 1.2255704 12.459683 4.486313 -3.068895 0.099264085 2.5468128 5.9079347 9.760359 -13.682995 -4.366213 9.829901 -8.276726 -0.8045614 -0.016665801 -1.2307367 -10.439058 2.7741647 -1.8068488 2.0181828 3.6124227 8.969848 13.821515 -3.798208 -11.887334 4.5683136 -2.5318859 -5.3078456 7.4318113 0.19875896 6.608384 8.890903 -4.338008 4.807753 1.2764425 7.806614 0.53901035 1.7706721 -2.355252 1.8637232 12.533086 5.1748915 -6.4728394 -5.3133345 -0.6738913 1.780792 -6.5148067 1.0997963 6.9018874 2.7872658 -2.7440643 -2.4857144 4.6954017 6.0825152 2.7970605 9.765997 0.31829923 -1.1054412 2.2886407 5.5096908 5.780877 4.0960875 5.4344187 1.973597 -1.185487 1.6447072 2.7794333 2.7079258 3.9061518 -4.65443 0.73027146 -4.3617606 1.9012848 -1.2705691 -1.1889756 1.4588835 4.4863205 -8.928932 2.9329264 -1.7348475 -0.7248392 -5.3689656 6.3751426 -4.345541 -3.1771147 6.996055 -4.888941 5.7820053 -14.861186 2.6248412 -7.981432 0.38454598 -4.624658 5.807632 3.401806 1.1674923 -0.7574085 -3.8262067 2.6967425 -0.93329084 10.170554 -2.1537924 -8.640242 -6.4066997 -2.973706 -2.0647821 0.7116742 -2.2771575 2.5938601 3.2953274 -1.0949371 -1.8830805 -5.1073046 8.11744 8.914847 1.3375056 -2.2984786 3.3930442 4.4426813 -2.885662 8.820357 -4.448535 -8.450198 -4.1800575 2.519668 -5.292534 -2.8166893 -3.2008154 2.2647328 1.2911932 6.61303 -3.710135 8.111314 -2.857553 -4.264644 -1.8983653 0.13500744 1.3685391 1.3715136 12.760893 -1.1761042 -0.39063632 6.2221127 -3.5148904 -6.040133 4.7833633 -0.96717 1.3501648 7.506626 4.4634705 -1.7676024 -3.4586842 8.55292 6.6320963 5.181255 -0.1512776 7.3257275 -2.227526 3.0211995 -4.712687 2.432109 0.17434359 2.1353908 3.1457171	Hepoxilin B3 is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, a 10-hydroxy substituent and an (11S,12S)-epoxy group. It has a role as a human xenobiotic metabolite and an algal metabolite. It is a hepoxilin, an epoxy fatty acid, a long-chain fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of a hepoxilin B3(1-).
72193665	-3.1667428 5.963329 -0.9122211 -2.6578279 0.9264926 -15.368836 -2.5815783 1.6819191 4.2851787 2.8670452 6.007665 -9.702428 -2.5846226 12.9548235 8.834307 0.27372682 6.8199453 -2.660847 -20.283976 8.672626 -4.4699216 -12.173533 -3.705898 -6.6640916 -1.6576856 1.2344347 1.192409 10.161892 -0.87707144 -3.4048395 1.3905334 -2.8302975 5.2548122 7.875348 7.084218 1.9690188 -1.0109835 5.6909266 0.25345778 -3.640873 -7.194414 3.4317071 -0.42743742 -5.7977133 1.285828 -3.4791918 6.791998 -1.175266 1.6627103 15.978645 7.746807 -1.7082837 6.8903227 2.9188058 4.750554 3.074577 -10.024386 0.38908628 -3.8891487 -1.9857005 -2.0543225 -4.6151357 -2.3784227 4.01613 -2.409677 -3.2767143 4.07191 4.632236 -2.2422523 0.96968716 3.8579354 0.9270206 -2.8909502 3.1011436 -1.1610241 -7.8005767 -13.272803 14.479128 7.730016 6.9028196 -0.9518293 -6.3756933 -1.6276728 -0.1396526 2.6041985 -2.3036451 3.4100568 -2.5682485 12.363625 -5.5625796 -0.7967874 -5.4337134 -1.3744725 0.9190382 0.29217747 -0.14565895 4.9812045 2.9300768 -5.043862 -1.8063908 4.870252 -8.4315195 -13.700738 -1.1513374 10.144925 3.609966 -1.549096 -3.050266 2.725865 -0.6016212 -7.012707 0.5246188 0.54361635 -1.7915493 13.405084 -8.094843 -0.3105672 -1.2551452 6.002838 9.629601 7.823649 1.7266924 -10.1810255 -4.024756 9.876664 -14.411361 9.992493 8.054448 -9.262507 5.399441 1.9091324 2.0830429 -11.995695 4.440445 18.55975 8.502431 1.6615376 -4.050967 9.140542 12.46006 -6.4483123 -1.8766744 -0.027559979 5.792259 17.674377 -9.025431 -4.6594534 6.15777 -12.343651 2.1193323 11.676351 -1.030787 -17.812332 4.1785192 -3.668269 5.142114 14.13399 4.1578918 4.5887628 -9.112501 -9.612855 1.076266 -3.8954365 -3.4611943 9.457716 -3.7353926 22.332968 6.899856 -6.9499707 -6.891062 1.1135597 6.0744157 9.987757 -3.7681372 -0.08235918 -1.2400141 7.5418797 5.3545604 -3.931696 5.109051 -1.3392377 -0.7292291 -13.637684 -4.345536 3.4271493 -4.208047 -2.7845974 -1.4635932 1.0167798 1.2710049 5.149003 1.2750547 1.4401323 4.471258 -7.0809236 2.8686018 5.4655714 -2.808767 -1.0720587 -0.07236403 3.0861602 -9.542961 4.574904 8.942162 2.0355184 -1.9476347 -2.9129353 -2.4988415 4.481301 5.474324 0.37458697 4.5543103 -3.250919 -4.8020463 0.47867262 4.2067094 -1.1161413 4.249343 0.8476305 -6.3195624 1.8131155 -9.50935 -4.664752 3.0748127 -7.516433 -7.1386285 0.938557 -2.0664113 2.9376557 -2.911491 6.20598 9.099935 5.3794866 -0.6606095 -5.5050054 0.19315965 1.3506637 1.1278827 -5.199038 -6.9459662 -1.5332642 -7.0487795 -6.1388288 -0.28269017 5.6190987 -0.89072114 1.8683245 -3.2006364 -2.4764838 -0.5209352 3.7347033 9.393176 -1.50982 4.887725 -0.66801447 3.0058627 2.4060762 -12.239109 -2.5949945 -2.3202138 -3.444508 -8.210648 -3.5265443 2.2420943 -7.393307 -1.3357475 3.2726226 2.8361924 4.3099856 4.3843446 3.793647 -3.45032 -0.33181533 10.09871 14.132752 3.3365746 4.348727 2.8548071 5.483194 1.9934657 -9.743906 -7.8681006 -4.1724653 6.4505463 10.534713 -9.942176 -0.63709795 -2.4327335 13.092517 3.7395277 0.51496065 -1.9338536 13.561509 -1.1149108 3.8240728 -10.878908 3.9437785 -5.734098 5.3915663 5.9058166	(+)-taxifolin 3-O-alpha-L-arabinofuranoside is a flavanone glycoside that is (+)-taxifolin substituted by an alpha-L-arabinofuranosyl residue at position 3. It has a role as a metabolite. It is an alpha-L-arabinofuranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-L-arabinofuranose and a (+)-taxifolin.
5287969	-0.7568708 4.682421 -3.2588022 -3.470835 -0.019069616 -8.200505 -9.325368 2.799059 -0.35443103 0.79701644 7.312259 -8.213872 -2.19724 13.83289 5.943119 0.011290908 8.501909 0.5495365 -13.54495 7.1612678 -6.491519 -4.9611373 -1.7638259 -6.843305 0.3462322 -0.76256955 -1.3691169 10.893757 -1.8580036 -3.3176575 -0.7239659 -1.6587913 5.7365084 6.1483464 3.5328293 3.524099 2.4575381 2.1714056 0.13461769 -3.652932 -4.379328 0.12683488 1.8864955 -5.951447 1.0123768 -2.1517892 9.957812 -6.171141 2.017354 7.6558905 7.427723 -1.3898702 4.750365 3.1080494 -2.156722 3.3410752 -7.144619 -3.0263515 -6.541043 -1.4612856 -0.025020935 -2.8036482 -2.0947783 4.4604187 -1.5056314 -0.5384586 0.57512224 4.847916 -1.977915 3.8898242 2.16408 0.7950072 -1.4578032 -0.6180054 -1.3393064 -5.2755613 -6.2916374 14.036094 10.6036215 9.134043 -0.27648804 -5.9717293 0.36061394 2.5823395 1.0477105 -3.84339 2.0706816 -3.5470092 13.09446 -5.3685164 -0.54831827 -7.8093266 -0.99987113 0.42252216 -0.42348546 3.7122693 -1.6728013 1.45606 -6.482543 0.054708347 0.69852024 -8.170894 -9.975277 -2.0446427 7.9225917 2.7099252 -0.7987089 -3.7084453 0.24952728 0.21573046 -4.444658 -2.9286242 -1.1636549 -1.3364676 11.5187235 -8.030569 0.31931376 0.24938136 5.3367643 8.059935 4.0534034 -0.94915634 -6.686718 -2.409973 9.37652 -8.484472 6.9675484 6.5419283 -4.9776707 3.048328 2.7990112 1.1759664 -12.623265 4.5193586 13.788505 6.977001 0.02364698 -3.969368 3.869208 9.818111 -3.5907426 -2.4286704 -0.50109386 5.531946 11.754532 -5.596864 -3.6251104 4.8070803 -8.400248 0.4090522 9.432647 -3.8759372 -14.587924 2.6967077 -3.031332 0.6293513 7.913797 2.0033069 0.044748817 -9.237039 -4.7605166 0.23037173 -6.6409783 -3.630134 5.2982025 -5.8009796 16.215622 5.900722 -4.650146 -6.106558 -1.7958237 2.8453927 9.175034 -2.5679867 2.1300015 -2.7108343 4.4097266 1.8649764 -5.566099 4.903131 5.8066053 -0.6858016 -9.767229 -3.2927296 5.1235557 -2.4371035 -5.9702096 4.237476 -0.7467259 2.3200645 8.390607 -0.42576566 0.7329998 -1.0181254 -8.04655 -0.5269253 3.7079167 -3.1155791 -1.770943 0.52915645 4.8967586 -9.690261 2.6154208 3.136744 0.43342543 1.6892811 0.2787055 -3.5875392 4.3482294 3.1657445 -1.5540931 7.237409 0.19420734 1.6467242 4.4112363 2.8354855 -0.5265611 2.1900382 -4.632265 -3.283888 4.6918373 -12.221518 -5.510902 -4.183729 -5.794141 -3.080926 6.1638794 -6.7368546 2.7258558 -5.078337 4.9102707 7.9092436 5.8765373 -0.3993231 -3.321989 -0.01914864 -0.9822602 2.0716214 -0.8265866 -2.5426207 -1.187532 -10.450853 -8.136064 1.7719724 0.0055907127 -2.3349848 4.79212 1.1337812 -5.670818 -0.08588934 3.8433812 8.396432 5.02682 -0.016867027 -4.824685 0.549472 5.428771 -7.5504937 1.4736465 -7.998163 -1.6057409 -3.3420126 -6.8014383 4.5665126 -9.743183 -1.9848976 -1.9742382 0.8241079 3.2936985 7.656323 4.442234 -5.1287026 -1.1013467 12.384106 13.364397 -4.072372 3.2608647 4.0110083 -1.2932038 -2.8215427 -12.3707075 -7.557183 -5.952335 7.5426335 4.901318 -5.8316965 1.3477705 -1.5536802 8.171802 1.4082748 0.21826445 -0.4143302 10.675976 -4.0043855 3.350208 -6.649174 3.4470959 -1.6034837 1.4034548 5.1870527	Alvocidib is a synthetic dihydroxyflavone that is 5,7-dihydroxyflavone which is substituted by a 3-hydroxy-1-methylpiperidin-4-yl group at position 8 and by a chlorine at the 2' position (the (-)-3S,4R stereoisomer). A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation. It has a role as an antineoplastic agent, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an antirheumatic drug and an apoptosis inducer. It is a dihydroxyflavone, a hydroxypiperidine, a member of monochlorobenzenes and a tertiary amino compound. It is a conjugate base of an alvocidib(1+).
90657331	0.68981284 6.755889 1.269471 -0.91485244 -0.0986622 -7.229262 -1.4353453 1.9468625 -0.51553154 2.7695956 4.777519 -4.854277 -0.09458135 2.2759745 0.23501766 -0.026707232 0.8731885 -0.8451781 -9.368739 4.8008347 -5.228867 -5.5129833 -4.6508627 -4.3243966 -4.609431 3.0155714 0.5525686 4.602951 -2.8362963 -5.0190954 -1.2327757 -1.3184988 -0.6467744 4.7633896 5.027028 3.6564424 -2.3604944 4.8757567 -1.4409709 2.1711783 -2.8645444 0.2264692 -1.3723626 -0.57677925 -4.882765 1.0976317 2.432281 0.23460898 -1.8314759 2.0683355 5.3832355 -0.032235384 2.2378767 3.0549133 5.3401904 -1.0026039 1.4608369 1.3473688 -2.538925 -3.1223755 -0.80003095 -5.2547708 4.163403 7.7062626 -1.9149067 0.36042434 1.4369221 0.5034623 0.03248708 1.6709358 0.8439548 4.1656966 -5.1168313 1.6440754 -1.1024349 0.1024766 -4.471921 0.5397379 0.45187107 2.27215 -2.7757576 -1.5662863 -0.67364424 2.282174 -0.03464431 -2.7584784 3.4491107 2.8278341 5.0506926 -0.67049193 -1.5531594 -0.5855989 1.6884558 1.5536895 -0.80566394 2.5816627 3.0010471 -1.5068986 0.9776033 0.91837066 4.0745077 2.8081818 -3.3408833 -2.4727697 -1.0735172 -3.0335894 -1.5677565 2.235642 0.5019615 4.6268463 -2.4943514 -3.6725838 -3.7273417 0.14764622 2.1636884 -1.3280386 -1.9329476 1.022499 3.200741 2.4163814 2.622568 2.3900876 -6.863911 -0.4307585 1.8569213 -3.5102973 6.7773767 5.867047 -1.5802383 3.2580073 3.9797235 2.0642452 -4.718326 5.1317997 5.8296814 -1.2957472 1.4509509 0.6492267 8.110663 1.8468763 -1.4215648 -0.65134704 -0.6467172 4.2593904 7.3765945 -6.3282557 -0.86274946 5.517861 -3.423117 1.9401218 1.8805256 1.0938019 -6.379908 0.5802101 0.28463888 1.6361878 4.1075993 5.290665 6.2355394 -2.5953257 -5.7839427 1.327656 -4.1300097 -2.8496451 1.3800251 -1.9778099 7.458243 1.9287106 -3.306434 1.28471 0.8540511 4.691615 2.5590699 -1.1298783 -2.1808438 -0.7569201 8.993648 5.2186036 -1.0885792 -4.593618 -0.52619165 -0.9033474 -3.4983423 1.1103182 3.836099 1.0414926 0.21777734 -1.2474474 2.6314788 1.528914 3.232287 5.3467646 1.9243695 -3.4003534 0.057216942 2.6645672 2.0334446 0.63039654 -1.2855225 -2.067586 -3.4489315 -0.64015526 4.1492767 2.859181 2.1291647 -0.026173458 -0.32780862 1.2653438 3.0271657 2.7199788 2.0313444 -0.7210765 -0.13146895 0.57539904 0.69593114 3.2346652 -3.5098426 2.3048656 5.6464133 -1.1470419 -2.7693703 0.405003 -0.5217862 3.2906716 -6.557832 -1.6198766 -1.8420616 1.662071 -2.971758 1.8810694 1.7849828 3.364507 -3.230702 -0.19173986 0.892023 -1.5530543 3.0869899 -1.6018414 -2.289683 -1.8185638 0.8034653 0.7247728 1.9102328 -2.0737624 4.7128944 -0.9904931 -1.117352 -1.7666975 0.06769551 1.1821005 3.2709985 0.8871355 -0.04878804 1.936085 -0.2897673 -0.21445602 1.8762702 -5.043158 -1.2344769 1.7352525 1.772478 -2.969523 -1.8174478 -2.425353 2.1607955 0.12149364 3.9702466 -1.0240586 4.2320104 -3.70003 1.143985 0.2931818 1.0819918 -1.1014265 6.841594 4.9084916 -1.072351 -5.7865534 0.16885842 -0.83578134 0.7403132 -1.9806588 -2.534452 0.95287347 4.734497 -1.8722652 0.5057912 0.3927632 3.4211104 0.59529674 5.30023 -1.8312042 4.0880876 -4.7445507 -0.16324794 -3.866998 -2.8598228 2.3642187 4.3159356 2.454847	1-(methylthio)ribulose 5-phosphate is a ketopentose phosphate that is D-ribulose 5-phosphate in which the 1-hydroxy group is replaced by a methylthio group. It has a role as a bacterial metabolite. It is a ketopentose phosphate, a thiosugar and a methyl sulfide. It derives from a D-ribulose. It is a conjugate acid of a 1-(methylthio)ribulose 5-phosphate(2-).
91828237	-0.087977976 4.105447 -0.93018574 -3.055062 -3.2479565 -6.9926877 -0.45773238 2.1774783 -2.70878 2.1421719 2.1121533 -4.0389137 1.5615109 -0.99773717 -0.03933826 -1.9006594 2.3725457 0.023310125 -6.8316245 3.9898725 -2.2716968 -4.9966125 -0.39609754 -6.019779 -2.649706 0.5478114 3.2383342 4.7864 -2.8138337 -4.698909 -2.161912 -2.159597 0.932785 4.9927287 3.2427406 4.9438767 0.21949261 3.8456476 1.1274203 6.056595 -2.3737104 1.9065895 0.25867513 -0.3786965 -4.821508 1.4573051 0.11974791 0.4886244 -2.7316465 2.2235606 4.444639 2.2398195 0.5812437 3.3356984 2.1394377 0.87776667 -0.44318295 1.0683553 0.9374015 -2.2463067 0.74702823 -3.276029 1.5631465 3.6060424 -4.405301 2.8208957 3.341689 1.7511297 2.4205768 -0.6758441 4.2087426 4.233328 -4.387374 -0.40483883 -2.4065156 -2.2914762 -4.869047 1.0268588 1.5349075 3.6368425 -3.7586293 -3.794458 -0.6565267 4.1400414 2.6880376 -4.020635 -4.23089 1.7948394 2.4038618 0.026181463 -0.53679496 -0.042539865 0.9428309 3.9302542 -1.0566267 1.0508102 0.644649 -2.7984457 -3.7638485 -1.437661 2.7233372 -1.4089649 -3.5909789 -3.8309643 -1.3133278 -0.25330156 -4.021644 0.2597635 -0.5216694 2.2331421 -1.0930018 -1.8147523 -4.9430895 -1.8062422 0.1522284 -1.1610312 0.14261967 4.649675 0.95640254 4.1194744 1.4628937 -0.4528008 -0.96403855 -2.198031 0.8905489 -3.156974 5.8207273 5.7307334 -3.3498242 0.5604553 2.9927309 0.22508122 -4.915562 2.2491136 4.433606 -0.44062227 -0.41404223 -0.38996476 9.40305 1.1531526 -0.24978665 0.033842225 -0.20129795 3.991383 5.9790626 -7.8702774 -3.1193228 3.1705935 -0.7901258 0.7731963 -0.061910413 -2.0691104 -4.5912375 0.909318 1.5440505 0.64236057 4.64897 2.985056 4.7000136 -1.626577 -6.3910556 2.2867715 0.7721822 -2.5770462 0.11333792 -3.9938965 7.120551 3.7307975 -3.5785263 0.18397814 -0.87236166 3.7830172 2.917308 1.4614328 -0.56622934 0.22638795 7.0647173 4.247188 -2.8078814 -3.8096168 3.2987022 -3.2635858 -6.6883187 1.2131721 2.9263823 1.7657815 -5.089802 -0.007978559 1.4942617 1.7999859 5.8675227 4.1217136 3.4877837 -2.082446 -0.71503913 1.944463 5.858655 1.1637521 1.8982172 -1.3953052 -4.325368 0.1041083 0.44178095 3.3732715 -1.448661 -1.5796752 3.242117 -0.8398618 4.301733 1.8321481 1.2528696 1.9027622 1.9495503 -1.9272145 5.411097 -1.2538286 -3.6863792 -3.378347 4.1251163 -0.2551553 -0.7972018 4.4386387 -4.334156 4.0167956 -5.7356095 1.8753862 -2.2892575 4.2895255 -2.6939297 2.4094398 1.4344867 2.8464942 -2.8796072 -1.5245001 0.6890794 -0.29925704 1.7800803 -1.6037024 -4.3496046 -2.479289 -0.59449756 0.50471073 -1.2910804 -0.29048312 1.0938221 -3.2482646 -1.3981583 -0.065850064 -4.1077933 -0.21833941 5.319943 1.9110808 -2.4066386 1.9379876 -1.0080963 -1.4737458 4.682754 -1.2056415 -0.048360102 -1.5101101 0.9245727 -5.0125647 -0.9087709 -1.9107736 -1.6766179 1.691148 4.425513 -0.40680787 1.7611597 -3.1681747 -1.4454527 0.96990925 2.5469515 4.241366 1.720788 1.6505035 -1.9438295 -0.5517559 -1.757152 -1.191776 -4.9097314 2.5603788 2.3575087 -0.008325398 1.5117545 -0.36634773 0.88145703 0.17627183 2.1815977 0.7371265 5.5747113 -2.2722979 2.2203233 -2.6763484 -1.3939638 -3.3599055 0.46801978 -0.79496485 4.3868847 2.5625975	(2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid is a tricarboxylic acid that is pent-3-ene-1,2,5-tricarboxylic acid carrying an oxo substituent at position 5 (the 2R,3E-stereoisomer). It is a conjugate acid of a (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylate.
72193819	12.340776 26.87111 8.584628 -16.394123 7.4058237 -29.596056 -9.993552 20.370077 -6.220898 20.76587 29.139786 -23.433279 1.9417889 5.84772 5.8197393 -15.10975 6.5435266 8.446033 -43.458973 12.123381 -24.793627 -20.497583 -16.443405 -31.720154 -21.81261 17.140633 5.97793 30.600786 -15.536289 -21.428053 0.21175739 -9.861532 -2.2846081 21.105936 33.134506 17.615873 -0.24254102 34.978065 -3.181939 13.931169 -12.951379 -15.333654 -6.1607175 -9.638792 -29.434872 3.5493417 5.7792926 3.181219 -6.669635 14.906991 32.70476 6.6742883 23.096487 17.51819 22.98766 -16.107248 3.2372837 -1.6158565 -7.6133547 -17.17173 5.039097 -26.853231 8.769923 30.308378 5.376236 0.36811578 8.186494 -0.21046337 10.244957 -8.098508 3.4272375 3.018767 -24.218061 13.395048 -4.3334665 6.6049504 -19.633532 17.634743 10.654954 8.335853 -16.861256 -10.571132 2.008352 20.246561 5.7459207 -4.0746746 14.492887 9.945397 31.77027 -18.58149 -0.4368735 6.36405 16.55832 -1.4761531 -8.954417 -1.3254665 13.9417925 -1.2646755 10.737098 12.84171 16.682459 13.634496 -17.650541 -3.0372071 -14.728566 5.283637 1.2968285 1.2324222 14.478142 32.860413 -25.163105 0.9877691 -25.660051 -6.990094 15.439331 1.1324507 -10.508218 8.718446 23.477423 25.99086 38.10762 0.6046281 -26.088621 -0.10815288 20.962053 -46.701748 38.521065 33.434155 -5.958113 31.952965 28.394766 -12.071103 -21.971386 21.956875 33.83352 -5.00699 13.886802 1.4874557 42.12797 16.098133 -8.233516 -5.5015798 6.9860663 22.631903 39.77296 -42.90602 -10.028544 40.385277 -32.820484 2.3361213 15.904589 -0.5356282 -33.396576 5.236198 -11.399512 9.062733 20.643566 33.2431 41.635445 -12.209174 -26.47123 9.033576 -24.221737 -19.581476 22.173016 -9.029801 30.43536 25.354877 -22.552998 8.747199 9.191987 23.252457 8.9882765 -4.140951 -0.25305527 -5.078527 40.34418 14.228748 -13.573805 -19.575214 2.3705573 3.0334578 -12.860793 -2.9553206 21.82861 5.6197953 -7.2899323 -4.059541 12.062874 11.893291 16.346708 29.72759 -0.56136614 -4.3025336 -5.705093 10.525606 7.160551 4.424881 5.6353016 1.80372 -13.674392 -9.824404 14.878578 17.988022 7.969731 -6.6257124 3.6707277 -7.175755 15.54741 10.871032 -3.6343398 4.376435 9.757703 -10.378632 1.1218956 5.865975 -7.6342587 0.47444892 23.172192 -7.4582305 -8.197864 3.9640188 -15.893088 12.277793 -41.839638 -4.749072 -14.118289 -2.2848375 -7.3331327 8.506812 2.1832542 15.688422 -9.644317 -13.634111 5.1080775 1.5217563 33.814266 -6.7148128 -10.829091 -8.351797 4.6011834 -4.0953913 3.0405374 -11.182178 15.606456 6.942799 2.5761676 -7.758155 -9.554019 15.012493 24.498772 8.052746 4.501851 3.7630394 1.2566967 1.3419117 16.65582 -26.554674 -16.888674 -10.897952 3.8265374 -15.254062 -5.4383583 -9.90249 13.085057 -2.25488 11.220262 -4.916911 22.05307 -9.974847 -7.851661 1.5369078 13.015157 2.487379 20.286375 22.895638 -4.2273664 -15.045311 12.715973 -4.164288 -6.794394 -3.066366 -14.503317 0.34086752 25.122707 1.4831352 1.8455168 -11.766511 16.669147 5.1215763 24.366552 4.1060596 21.673485 -7.251818 10.053894 -22.55354 3.3229995 9.681073 8.656537 12.312064	(3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA.
4939	0.008383632 6.3109097 -3.2206657 -3.1254761 7.519767 -8.230646 -10.536579 5.752336 -7.762365 5.534304 9.625522 -11.586431 1.5035994 13.457793 6.7757344 -6.819949 2.4679356 0.5490885 -15.657945 4.727404 -5.99002 -3.8677688 -1.6998912 -6.6733847 1.1899102 2.9868557 -4.7404737 8.940719 -3.87525 -10.045314 -2.6535597 -3.9474006 3.8105583 4.8713117 2.2040455 6.4539547 0.80882 7.973848 2.491198 -0.1996597 -3.999027 0.6328056 1.7032633 -4.8631816 -6.2341437 0.69417083 10.599638 -5.220906 0.24871728 1.5653808 7.444318 -1.3981442 5.97268 3.813415 -3.1409323 -3.5172536 -5.066388 -8.290034 -6.6137652 -4.1428742 0.3419674 -2.0459983 0.4785896 2.7821236 -0.9108967 4.8879185 -3.1708672 -0.021784432 -4.5663595 3.3463957 0.45132795 -0.14472297 -3.6687434 0.7662627 -1.5888736 -0.2547702 -5.184868 9.760304 8.400484 11.188469 3.9757156 -4.090103 0.44484377 3.4775279 -3.5551846 0.4722649 2.6797662 -2.6285121 11.144767 -2.1229975 -2.9735951 -8.230884 1.5698944 -1.8550472 1.7177978 2.6025987 1.3672239 0.10361546 -7.598725 2.529668 -3.9481428 -3.0716465 -4.9593763 0.41313845 -0.25890666 2.6207259 4.784693 -6.5231853 5.8453393 3.7980256 -7.9091754 -2.7851608 -9.399779 -5.0917287 11.236161 0.26046455 6.173046 1.8298309 2.0618453 11.884671 7.5342283 -4.046511 -8.654603 1.5180684 11.023526 -13.6728325 8.645182 9.943917 1.4694451 5.131888 9.890335 -1.8492928 -8.765411 2.2111125 9.767154 4.8334994 -2.524484 -6.641992 3.8469818 6.371947 -4.5666523 2.696339 2.8132007 4.171852 14.750337 -7.543636 -3.0297093 4.8792167 -10.319266 2.5855942 14.3213215 -7.890908 -18.391815 1.7333981 -6.7405767 2.4135907 3.9438562 2.1977012 5.678958 -10.48155 0.78705525 0.78653723 -7.0215926 -6.006675 11.383767 -3.3206515 12.558468 8.022068 -2.5662787 -1.560995 2.1148963 1.7699189 8.202961 0.9632746 5.4135365 -2.3460636 10.147184 -1.5561368 -8.688729 -4.0110393 9.296306 0.18295515 -7.149871 -9.079922 8.208667 1.42293 -12.767699 4.1667976 -1.6228836 1.1642828 15.167594 1.3059956 -2.5992308 -1.8885456 -6.271256 -2.8451347 2.8543901 0.9578092 -0.7687374 -2.8064103 2.3441205 -14.38708 2.5759354 1.0269668 2.3560295 2.5872414 1.1943097 -5.228819 11.046514 2.8811626 -5.221539 12.386078 3.9382782 2.3817654 6.125848 3.217195 -3.097568 6.523712 -0.70753014 -5.5153184 2.5133824 -12.556759 -9.175444 -5.686738 -11.879624 -0.97286355 5.443037 -6.2689614 4.5268373 -4.3676314 5.191606 12.940123 3.2061667 -3.7639556 -2.5126166 0.85134166 0.81284237 -0.7726417 1.5783457 -1.6778173 0.88121104 -8.297014 -3.0581849 1.9752332 -2.499273 -2.2111695 7.808793 -0.941303 -5.5558414 4.7119164 2.8670855 9.957543 8.45608 -0.08120422 -3.166632 0.27196297 5.2287803 -4.565286 -1.6308972 -14.500514 1.9519155 -3.8046253 -10.718525 5.038331 -3.1163592 -1.0321063 -2.0840404 0.7988341 3.0300527 7.42921 1.7441422 -2.0401063 4.199532 11.703082 12.531745 -4.3771167 5.0491867 8.03129 2.7455406 -3.8620093 -5.9638677 -11.099738 -4.811214 9.467351 6.205877 -3.0790517 8.562897 -0.8193186 4.1197443 -0.38107768 5.242537 4.9346952 7.7249656 -5.063203 6.4097333 -6.3371654 0.9535284 4.2675724 0.5065459 4.154894	Propidium is a quaternary ammonium ion and a member of phenanthridines. It has a role as an intercalator and a fluorochrome.
12292	-0.41849005 1.4533776 -1.1869346 -2.972039 -1.0811763 -3.6331925 0.37627545 2.0010526 -1.4566724 1.0396076 -0.13119748 -4.3354897 0.0748876 0.11757818 -0.58608896 -2.1116006 0.7504488 -0.71368915 -4.063062 2.135122 -2.6286871 -2.8757114 -0.8995683 -3.9442513 -1.3951746 0.4997592 1.1783543 3.82937 -2.2011867 -3.5323243 -0.9933139 -1.5828521 0.039976243 3.7693496 2.0455382 3.0487897 -1.0230219 3.2633195 -0.24391787 3.7268336 -1.5376074 0.48544505 -0.1694698 -0.93537176 -4.8635306 0.30806652 0.034908324 1.3614866 -0.40532565 3.0447955 1.8109853 1.0584908 1.2041506 3.010112 1.2489362 -0.3703038 0.8037819 -0.036626294 0.5056942 -1.7333837 0.39570665 -3.9497504 2.525471 4.0276957 -2.058982 1.2238002 2.1680245 0.6797392 1.403099 -0.1312196 1.3900563 2.3070316 -3.1466222 0.44456553 -1.3067378 -1.5680412 -2.1213694 1.7409887 0.9013661 2.1436017 -2.3403034 -1.7863448 -0.9443374 2.6987715 1.5975008 -2.294427 -0.39677078 1.722713 3.419497 -0.71981674 -0.822647 1.1657158 0.5997765 1.5655302 -0.013531007 1.4343607 -0.12657735 -0.5791369 -1.0406322 0.01641962 0.80491525 0.025249511 -2.4000406 -2.3492577 -1.9375212 0.50595045 -2.5037029 0.42292282 -0.58787614 2.3939133 -1.6616174 -0.6325438 -3.463055 -0.549769 -0.6843827 -0.80057734 1.1508379 2.5484598 0.45221135 3.233937 1.5809264 0.98694044 -2.099247 -0.5833956 -0.17540327 -2.4993618 3.5428286 4.1087284 -1.5242271 0.2535749 3.5870857 -0.52981865 -3.0339186 1.227526 2.1783903 -0.5416126 -0.57121015 1.0528207 7.5735064 0.083865136 -2.0552855 -0.03511578 -0.61485827 2.7031772 3.744521 -6.0761585 -1.9662182 2.2956157 -2.0196836 1.1972924 0.19985834 -1.3591291 -4.7778544 1.6699574 0.55959886 0.10622638 3.6644661 3.3559344 4.483371 -0.62379277 -5.0087113 0.81465435 -0.9704901 -2.787127 -0.09878998 -2.3737833 4.8577003 2.4470265 -2.3078208 0.9629209 0.6706774 2.737636 1.2926104 1.2972183 -1.0438374 -0.7291883 5.219341 3.4133358 -3.3885617 -4.2021947 2.1587682 -1.5603923 -2.9341793 1.557 3.2554657 1.9894445 -2.5855951 1.0638562 1.4117694 3.1333961 3.796516 4.287139 0.35545766 -1.6573821 -0.906454 0.40851673 2.4730566 1.9335752 1.6671538 -0.66250396 -3.257518 0.3389021 1.2106819 3.5182064 -1.1087294 -1.4490414 1.6950787 0.29387128 2.2201269 1.7419679 0.61523914 0.57036257 -0.1763277 -2.022844 2.2425714 -0.91373205 -2.8029602 -1.5018992 3.4441102 -0.24701601 -1.2264725 2.5094445 -2.9586418 3.1855245 -5.215656 0.56181926 -1.6240746 3.288018 -2.3884954 1.842225 1.1210129 0.75622225 -2.508835 -1.9082055 1.434998 0.5988593 3.1032372 -0.00059710443 -2.0182362 -0.9815941 -0.49893403 0.9477419 -0.16408849 -0.022568941 1.5631828 -1.7474422 -0.33454847 -0.5330877 -2.672692 -0.5467986 3.6981912 0.43310612 -1.4547997 0.9703475 -0.62340635 -0.8111521 3.3105705 -1.2887503 -0.7847893 -0.642756 0.8109577 -3.093093 -0.36853322 -0.3447367 0.45966506 1.6254472 1.8601378 -1.1709312 1.8202527 -1.96805 -1.278346 -0.113311104 2.4067376 2.2299418 2.3675473 1.3837794 -1.2303169 -0.58936214 -1.0813253 -1.4482355 -3.5409946 1.3160634 1.4347761 -0.2128416 2.2766848 -0.61665565 -0.2744977 -0.31816635 2.5346332 -0.034626275 4.6708803 -0.6905767 2.8438084 -2.4571595 -1.2211907 -4.6437993 0.33472624 -0.18636715 3.1446962 2.4685931	3-methyladipic acid is an alpha,omega-dicarboxylic acid that is adipic acid substituted with a methyl group at position C-3. It has a role as a human urinary metabolite. It derives from an adipic acid. It is a conjugate acid of a 3-methyladipate(2-) and a 3-methyladipate.
70678648	3.1228738 12.726163 4.659749 -6.3565536 1.5449429 -16.673098 -2.0791667 5.2680125 2.3224015 4.7807965 6.985537 -9.298368 -3.2660973 1.7205495 0.03761582 -4.3529396 3.3079793 1.3347766 -21.074863 5.7771997 -9.498161 -11.008876 -3.5282881 -11.764239 -8.711583 6.374365 1.3812894 10.410929 -4.914171 -9.409369 0.6042206 -5.475487 -1.0770968 10.30972 15.893924 4.647891 -4.304498 15.795111 0.12702508 6.6985936 -10.005007 -4.47635 -2.880555 -6.0206385 -12.382596 0.80840075 -0.955909 6.347073 -2.3101573 14.265306 13.247911 2.2787466 9.851202 4.832375 13.585081 -5.740299 0.100343764 2.001462 -4.837177 -4.2066197 1.7156991 -13.761506 3.3545964 14.203183 0.5570388 1.8643936 3.2805698 0.24432003 5.094087 -4.2526355 0.37589002 3.3301637 -11.636411 7.1368117 -2.1174295 -1.9964597 -11.709256 11.01792 1.6603383 3.9647138 -8.797493 -7.065796 -3.2148237 6.6031313 3.3272762 -0.70780194 9.641575 6.530785 14.885003 -7.3667254 1.951086 3.3728485 4.1764164 0.8940269 -1.5144658 -0.8000268 10.504099 0.118552074 7.118781 2.8072093 10.266851 4.208389 -11.29842 -1.7829702 -4.8097444 3.4095588 1.7520647 -0.123333275 2.885474 10.953167 -8.560588 3.8870413 -5.9522676 -1.5850137 8.352834 -2.0528345 -3.9278066 5.2260747 11.096032 9.234124 15.223179 2.1952899 -13.327115 -3.253935 6.099049 -21.985134 16.147009 15.589476 -3.5505311 12.412371 10.248344 -1.8880601 -10.550709 11.799879 19.07251 1.0694007 6.9905276 1.0197712 20.15843 8.463278 -8.149707 0.11835067 -0.19977123 5.030579 21.420158 -16.837547 -6.3566217 17.668915 -13.244843 3.334413 8.9974785 3.6576467 -13.284454 2.5472412 -3.585019 5.884472 16.389557 15.175382 23.073696 -5.3129406 -18.917446 3.4531872 -10.398276 -7.0549145 8.767448 -3.2232137 21.157576 10.66352 -13.036785 6.251535 10.641388 15.4151945 2.3424296 0.71204054 -3.4038677 -0.39280444 18.752525 10.913883 -9.2245035 -10.663286 -3.4218159 1.8597665 -10.07237 1.7056713 6.2860894 1.1490467 1.178206 -1.8241405 4.960321 5.7293024 5.6033516 16.781551 1.4857593 1.5203018 -1.0492445 2.790907 4.4145584 7.087812 1.7844216 1.628943 -7.540008 -2.2775347 6.5455503 11.034309 4.74292 -2.6721041 0.41206264 2.1434982 2.632969 8.860785 -3.0520234 -2.1727822 0.1720532 -7.3382316 -3.2052267 3.7907016 -7.019549 -0.96498704 13.90679 -4.6748114 -4.6543884 3.213708 -6.2197514 9.795898 -17.304781 -4.1024637 -8.461253 2.1440783 -3.343092 5.0016174 3.53205 4.9534283 -4.5327106 -5.2145824 0.86583996 1.7889614 18.243858 -1.3845919 -9.535875 -2.2599216 -1.7425754 -1.6168729 2.1321282 -3.6633148 8.877406 1.7296292 1.7506807 -3.9670548 -2.9744124 4.2015 7.055369 0.54814166 -4.221657 2.7167304 5.9621153 3.1600683 4.9279184 -13.782912 -7.3966 -0.3912607 -0.084864795 -7.0601635 1.8103583 -4.756948 8.895751 -1.5219948 2.7087417 -2.9768696 10.499369 -4.9394565 -3.7140875 -1.2195421 4.247104 1.1610681 10.917958 18.01323 -4.3383904 -10.8560505 9.525684 0.8590504 -0.86775523 -4.114264 -3.9958975 -2.226209 13.129844 -0.43025663 0.5477543 -8.028968 9.018568 4.311009 10.650256 -0.4291886 15.6160145 -3.2359712 5.833922 -14.295878 1.0826051 -1.6931453 8.059167 7.488452	1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a 1-phosphatidyl-1D-myo-inositol(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol.
9928024	6.5846367 7.469289 3.0446706 -0.13994135 0.10594723 -7.726279 2.3090284 7.3099527 3.8521736 4.6097145 8.342318 -3.3254886 -2.2930086 1.386389 0.7793086 -5.7756777 -1.5062146 0.5217904 -5.781442 3.2913046 -8.991425 -6.7472982 -6.2301493 -0.00714007 -6.3927183 1.8894829 -1.5106679 2.0196242 -4.3064756 -3.1469784 -4.1583095 -1.9483155 0.2986502 1.9856204 5.570934 3.3968818 1.6103994 3.7622464 -2.4014525 2.492301 -6.3033266 0.28275663 -2.6649406 -4.086909 -3.4902592 6.0794 6.050305 -2.9813435 -5.187147 -5.1162505 11.595091 -2.7786427 6.1808887 3.3639593 7.9538527 -2.0717194 -0.77737504 -2.942033 -7.4283276 -2.6539617 5.9270673 -3.8161442 1.0093932 0.8972909 2.1195257 1.9082894 3.1931 1.3342516 2.5542526 -2.5450122 1.9989188 2.227598 -8.497595 0.64906234 -0.41014224 -1.632932 -7.351269 -0.4880082 2.5731997 0.55332917 0.46537396 -5.837975 -3.6443067 -3.204846 -2.1762369 -0.85130394 6.6503997 5.606174 4.0790844 1.5167105 -0.9576067 0.6258599 1.4638432 -1.399731 -6.6977506 3.4668999 10.384033 -1.4185611 4.1720786 0.19251712 5.8947487 3.598097 -4.81707 -0.8946041 -5.4008036 -4.1993256 -0.026770068 -2.2990382 5.6845107 5.4246993 -8.126605 -2.3461728 -0.29459232 2.0600395 6.8917527 5.667454 -1.6063906 -7.1485305 3.9521275 0.63114107 9.6841345 -2.4141953 -12.339241 -0.12678987 1.6883551 -6.271077 7.239462 6.146345 1.897816 6.400284 3.1438422 0.8503103 -4.2948613 2.204177 5.6668863 1.1967452 10.665008 -0.3437737 7.294115 2.7572198 0.7308701 -0.8222064 -2.6819072 3.8248174 7.5239744 -5.5839505 2.1554167 9.266688 -1.2754357 0.62760526 4.4043736 2.1716566 -9.284563 -5.4208956 2.4755492 3.6970468 5.9966583 6.1952286 3.6467197 1.1390623 -1.3127606 4.079731 -7.6540256 -0.68683386 2.9843056 -5.9323483 4.872316 0.9399407 -9.211294 -0.5871478 5.888319 6.888754 2.3138022 -2.2476912 -1.7282329 -2.2699099 8.517061 4.3331895 9.301742 -1.3426695 -2.8042338 2.7551112 -3.2829852 -4.245767 -2.253108 -1.6931126 0.6036378 0.5615187 3.1570961 -0.33178914 1.1759081 10.114758 2.839812 1.3382921 -6.5322003 0.4120319 4.773365 -2.2029035 -6.119469 -0.54199934 -9.419825 -4.780504 6.5632176 8.555451 3.0007212 3.3681457 0.36494285 2.2530289 7.332352 7.5648165 -1.7159297 -1.1667182 -2.2034347 1.3640307 -3.54408 -2.6785164 -0.080269784 2.3382432 8.3039665 1.4396515 -3.714856 -2.556685 -2.3683276 3.0679202 -1.6852602 -6.887915 0.5773734 -1.4865535 -0.55280674 -1.9828515 -0.39029282 6.5145507 0.5929646 0.27868265 0.85931957 -3.0841095 5.911788 -5.6927266 1.1734437 -1.851546 2.8457189 -0.08160259 0.08310208 -3.5276732 6.6454153 0.14191726 0.6336362 2.7335823 2.672644 -0.7004194 1.5323006 0.6978139 2.0173285 0.1811682 0.2545698 2.161289 -1.0855418 -4.0959826 0.34102875 0.6360948 2.575213 -0.062665135 2.043648 -2.3036385 4.071234 -2.811626 -0.77433825 -0.017947853 2.5878687 -1.9578917 1.9139824 4.5817814 6.8102446 -3.323657 6.2199035 3.1749716 3.4652004 -8.540617 0.3616078 2.7857137 6.1474833 -5.4491158 -7.662577 -1.7286756 5.394245 -5.156212 1.209284 -3.2687173 -0.6741538 0.2650311 6.8568974 1.1114908 0.65779084 -4.36482 2.3681376 -1.3535073 -6.0281253 4.8596783 5.0238647 2.7282581	Ammonium polyphosphate is an inorganic ammonium salt of polyphosphate. It is used as a flame retardant and as a fertilizer. The chain length (n) of this polymer is variable and can be linear or branched. It has a role as a flame retardant, a fertilizer and a food emulsifier. It contains a polyphosphate.
132282451	6.697927 22.679405 5.157116 -8.858741 8.030307 -30.170568 -3.2683072 17.275957 7.9147754 15.214981 15.102669 -16.832779 -4.389659 10.624475 6.3387284 -8.048553 9.169147 -0.1963368 -43.69103 17.034357 -23.363104 -24.427685 -22.221045 -22.49155 -20.231516 11.350822 4.268096 23.52965 -8.627943 -16.436104 1.2282144 -1.8535683 4.5114617 20.18047 27.142103 9.700765 -0.04104753 28.169764 -1.9854723 4.789825 -17.635176 -1.6955838 -4.371563 -7.8377233 -23.219738 -1.343428 6.1808577 2.5214007 -1.9796224 18.50092 24.118065 -1.3465569 17.138802 11.836666 24.114187 -7.462396 1.9580612 1.9385835 -8.407625 -13.9827795 4.1869736 -17.872503 11.534706 24.351316 -3.6936097 -2.4701257 5.7872467 2.8287382 6.730392 0.048335604 0.07744926 8.533108 -25.669455 14.214155 -0.5708951 0.90457845 -22.944044 15.716049 5.7468615 8.298754 -15.532406 -12.5501585 -0.9200783 12.227292 4.6048555 -4.2933097 16.122276 7.590579 23.81508 -14.402781 -4.015703 1.3421726 10.333508 3.4319153 -6.698094 -2.6146789 16.900303 -3.3215551 9.054244 4.915157 15.281114 10.449613 -16.837788 -2.8518915 -0.7084066 2.3036733 1.1746426 -0.334881 8.802622 28.135672 -22.288147 -0.031955972 -12.710231 -2.9681578 19.39513 -6.85074 -4.1999626 4.6444335 18.39121 18.875965 23.903477 1.7770646 -32.29635 -2.077238 14.344084 -34.19751 35.544785 20.13423 -7.9101205 25.074417 17.346304 -1.8376957 -23.836016 25.690144 35.52439 0.98456645 12.203803 1.7714155 35.531033 20.523857 -7.0937843 -4.5230055 4.9346 19.543016 37.058434 -29.859892 -12.611541 36.56662 -31.665955 5.76703 20.985361 2.2198906 -27.916967 5.7015805 -11.5964365 9.853975 28.238098 28.22478 35.288616 -14.271646 -24.019789 1.7217909 -27.924467 -12.446402 12.1446295 -10.44623 40.054714 19.12102 -20.674932 0.6728269 11.520333 18.414648 13.078191 -7.2780185 -0.49274558 -7.136537 34.058018 14.782006 -9.004782 -9.508787 -0.44261053 -1.6682825 -12.141295 -0.88768935 19.16082 3.058659 -2.114274 -7.018523 5.5488634 2.1408017 19.06041 18.986668 2.7995753 -4.5299873 -4.796494 10.604733 2.8172061 0.4749207 0.9225535 0.106282875 -11.177595 -10.737522 16.328959 21.660238 5.8469157 -1.1118733 1.367723 -3.7075043 10.374092 15.337984 3.8844032 3.0060012 -0.6224549 -2.8119884 -0.21806335 14.972381 -8.983262 7.878392 16.340736 -4.765267 -5.534254 -7.079954 -10.350969 12.410606 -25.504211 -12.220938 -11.373532 2.7260582 0.40734875 1.9450277 -0.017565385 13.322358 -8.586531 -6.410744 -2.484269 2.8061142 26.587208 -2.9205647 -8.941655 -6.8703685 4.3391595 -2.2260196 -0.84722877 -5.942264 16.104189 0.035788216 3.3728192 -11.788272 -5.4743876 0.055463888 18.114012 8.105037 3.150872 3.5756967 -0.14528112 9.571952 7.573466 -28.906109 -10.555909 -3.4806805 -6.4003243 -13.001783 -4.677766 -4.723062 9.599103 -6.2235513 10.66763 -0.5348751 14.529247 -8.133915 -3.3998187 4.6859765 13.991869 -2.606747 26.514854 14.592443 -6.170334 -18.42603 4.026655 1.598884 -0.4340508 -9.215368 -8.143674 -0.7907878 17.419088 -12.399136 -2.064882 -8.149274 15.907022 -2.067558 17.160906 -6.252608 23.221495 -5.774197 5.074507 -25.225588 0.42396748 6.5519304 10.463596 11.359948	Oscr#22-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#22. It derives from an oscr#22. It is a conjugate acid of an oscr#22-CoA(4-).
16526	1.1536443 2.6790366 -2.399445 -0.34095877 -0.82285935 -3.161003 -1.1758763 -0.33343017 -0.71566194 1.6879623 -0.5446723 -1.1135722 0.092119604 -0.21875244 -0.35611126 -0.6548811 0.9083531 0.6879621 -1.9784892 2.2797723 -0.6135142 -1.4737201 -1.3252604 -1.2859446 -1.5002537 0.9284842 -1.1223097 -0.44180945 -0.43794715 -1.4710804 0.20368983 1.5867273 1.2489634 3.939544 2.77081 0.7992339 -2.055853 0.20134601 0.81637406 0.45077097 -1.4731501 1.61128 0.80851173 0.98917776 -1.3102897 0.68680537 0.70070225 -0.31352052 -0.7879373 -0.40411845 0.36844122 -0.11796415 0.9509464 1.0132608 -0.030763112 1.7809415 0.8468579 0.31252947 -0.90870744 -1.6726366 0.9679868 -1.2094119 0.4610226 2.382031 -3.1254487 0.05429734 0.5737961 2.3421805 -1.5496341 0.3227961 0.219264 3.1489506 -4.015878 -3.2071133 -0.24634546 -2.6305182 -2.950465 1.4617301 2.63461 2.575049 -0.19301608 -2.3471808 -0.10509441 3.2895145 1.5129454 -0.15663096 0.3147804 1.0667243 2.3747098 -1.6146735 -1.8666706 -1.3053457 -1.9418445 1.7413561 -2.0169117 1.3699794 -0.016583681 -1.1824743 -0.79041016 -0.91767 2.4786918 -4.2394595 -1.9982316 -0.93445504 2.6669478 -0.35531402 -0.95853853 -0.8285601 -0.9812616 1.9863913 -0.8739389 -0.6353367 -2.0024061 -1.5591046 3.1265144 -1.8644034 1.4685802 1.1875687 0.9253004 2.4186156 1.2280715 -1.8557462 -2.2916532 0.030670546 2.95669 -2.9585717 5.3863783 1.6917733 -1.2108481 1.6780413 0.97447544 0.58135045 -3.3455071 2.1501057 5.334619 -0.14458518 1.0264208 0.261288 2.962887 1.8141385 -0.8078909 -0.50418985 0.43881774 1.435901 3.0925546 -1.314955 -2.535344 3.8853106 -2.8703916 1.4193535 1.3534029 -0.2671852 -1.6800611 -0.13049266 -0.8710621 -0.92547864 3.6778798 0.7248216 1.9399415 -3.6590064 -1.6539843 -0.8608855 -3.2402189 0.4154937 -0.15679377 -2.399039 6.1529865 2.453118 0.24689348 -1.1627742 -1.0587528 0.07407902 3.0429688 0.035474822 0.6839944 -0.7481766 2.1549 2.6803625 -0.8380258 0.5423089 0.2824722 -1.3622568 -2.3491192 -1.5691113 2.1807804 -0.43229127 -0.5549847 0.10548392 0.8857953 -0.7232133 5.538929 0.80574715 1.6345465 -0.61943144 -1.3427124 0.5568904 1.8047338 0.22694439 0.29277706 -1.2330971 0.6051922 -1.7323873 1.25595 1.8646923 -0.47655675 0.75924724 1.3011332 -0.73897165 0.7224528 1.2526919 1.5538146 2.5479484 1.7682421 1.6959637 3.5920475 2.6434486 -0.7373234 -0.6260486 -0.45615593 -0.4219378 1.8836536 -3.6567886 -1.0402553 0.27484468 -2.9774752 -1.9670864 -0.12269021 -0.9325449 -1.001074 -0.51200026 0.0694434 1.6091677 0.14115228 -0.5896135 0.6909123 2.1637075 0.7362287 0.10326971 -0.019264437 -0.71354234 1.0792216 -2.2763324 -1.7965107 1.1998622 -1.5300329 -2.1525943 1.1520472 0.20450035 -0.48372802 -0.19643985 3.1880133 1.3726469 -1.4083419 1.4120138 0.3852605 2.2725909 2.956136 -2.7547266 0.85335445 -2.559089 -1.729487 -1.5503252 -2.4290636 1.2168903 -1.3485147 -1.5462248 1.5401475 1.6608846 2.451119 1.4857038 -1.4112108 2.3144476 1.4545511 1.8774272 2.2344196 -1.5042531 0.4231464 -0.5071406 -2.5452366 -0.95946074 -0.71928 -1.423373 1.32063 0.6515031 0.2525017 -2.8092449 0.25210083 1.0960222 0.9191574 -1.1039519 3.3503857 -3.4813643 2.0892198 -0.37647405 -0.7032907 -4.3760147 0.45251277 0.11058657 1.5237143 0.011894196	2-amino-Delta(2)-thiazoline-4-carboxylic acid is a 1,3-thiazole that is 4,5-dihydro-1,3-thiazole which is substituted at positions 2 and 4 by an amino and a carboxy group, respectively. It is a member of 1,3-thiazoles and a sulfur-containing amino acid. It is a tautomer of a 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion.
189741	-1.1608474 1.8906895 0.03709817 -4.075884 -3.7871897 -8.081882 2.3596473 4.4377084 -1.5144205 3.998385 0.26447874 -4.831694 0.6281493 -3.1922204 -0.9784891 -3.054947 4.8157287 -1.3887416 -6.989095 4.16187 -5.318328 -5.788768 -1.0612966 -8.616562 -2.9067705 1.6324809 3.8519824 5.379814 -4.621626 -6.501766 -3.364113 -1.8898824 3.0600252 7.979286 1.4521345 6.4484715 0.68318367 6.90115 1.0497848 10.26663 -4.366468 0.9850972 0.422384 -0.9167404 -8.478903 1.1909182 1.4793174 1.3740991 -3.308747 4.4901843 4.0985312 3.1757352 2.9878585 5.4549637 4.832186 2.9167528 1.8182551 1.3092623 0.93243855 -3.2094676 2.4363637 -6.933957 4.774903 5.52315 -4.56615 2.5107353 3.9320908 1.8432503 2.825336 0.3151263 3.3284638 5.0851674 -6.263614 1.720736 -2.3297994 -2.4164617 -3.790628 0.35070914 1.6983944 2.9459567 -4.5328727 -5.0315695 -0.96510506 4.330137 4.426402 -4.066897 -1.7503624 6.748947 3.5622005 0.42166436 -1.3887689 1.4577211 0.8673775 5.143792 -0.9690983 0.91505665 1.1816257 -2.3168826 -2.6702762 0.31987506 2.3922021 1.2143931 -4.054713 -4.3615317 -2.6138575 -0.6847271 -4.998754 2.377819 0.6976863 5.5888295 -3.4362833 -1.2525262 -5.799455 -1.7472316 -1.4404558 -1.3296574 1.0086255 4.8012595 1.037277 4.7921095 1.8736573 0.8240967 -4.212603 -3.6212144 0.35307947 -4.171955 6.7527633 7.345899 -2.9848647 3.6742246 5.8526664 0.20836475 -6.229794 4.0813484 6.1581774 0.41690928 -0.28799173 1.3032112 14.419773 0.3290406 -3.7922223 -0.83110654 1.5421584 7.2465577 8.852934 -11.614877 -4.431904 5.0692782 -4.1303697 2.3479311 1.7872288 -4.2136726 -6.559371 2.7959082 -0.68591815 2.2826242 7.20524 4.8101797 8.904637 -0.83524156 -10.375282 1.6652186 -3.2399561 -4.755039 -1.13018 -5.5562387 12.094668 5.4235024 -5.597221 1.2645674 1.1094882 4.3909645 4.2604313 2.777586 0.38992393 -2.2227535 12.160741 8.718205 -6.8569384 -5.7938433 6.1069746 -4.6121774 -6.853769 3.9140012 5.493667 3.639715 -5.232412 1.6124543 1.9731762 4.157216 9.057688 5.8630204 3.8765094 -2.9202275 -1.3598492 3.84792 6.493622 2.7869182 2.237648 -1.7163303 -8.0586605 -1.8488159 2.5528388 6.787311 -3.5023723 -3.080569 4.3798294 1.738048 3.952284 4.35249 2.597831 2.5402167 1.0140884 -3.0406933 6.7302284 0.21825376 -8.78753 -2.764261 7.4185295 0.20413646 -0.81792796 4.2373314 -6.24938 6.0495067 -9.5825 -1.0575595 -2.4844635 7.4082475 -3.5062475 2.2015576 2.9259505 2.636238 -5.813488 -2.117223 -0.04848856 2.6894805 5.5951095 0.07164499 -4.8887978 -0.99958146 1.8259463 1.0206116 -2.9383073 0.49295753 2.4683013 -5.1147923 0.39176995 -0.8159566 -6.053 -0.31613964 8.851934 3.5944269 -2.335426 3.3394568 -3.2233188 -0.86779195 7.204426 -3.5846407 -0.7013538 -1.1409429 1.250128 -5.507169 -0.37105748 -1.141276 -0.54538316 0.21579584 4.4635286 -1.7101979 4.479224 -4.119606 -2.5483735 2.1288383 5.925134 6.2201858 5.9606314 1.0602884 -5.167881 -1.6575084 -5.022274 -2.2521288 -7.397773 1.6942074 0.6307306 -2.102921 4.3234954 -3.317911 0.46717092 -1.0508666 5.4603868 0.5631424 11.127838 -3.9398203 6.37005 -3.968904 -2.287785 -7.5883713 1.2537491 1.3535684 9.390372 4.143521	Beta-citrylglutamic acid is an N-acyl-L-glutamic acid in which the acyl group is specified as beta-citryl. It has a role as a human metabolite and an iron chelator. It is a tetracarboxylic acid and a N-acyl-L-glutamic acid. It derives from a citric acid.
440163	-2.3983257 3.8205378 -1.2692987 -1.0387567 -1.0218068 -7.1287913 -3.3577707 1.3972787 -3.2162561 0.79605997 1.9451994 -3.6694367 1.9649653 2.3150444 1.8478199 -0.76741683 1.1101804 1.3123375 -6.7978916 4.023128 -3.8513343 -2.380394 0.45207173 -5.1336765 -1.3499075 -1.137695 0.12358798 5.3305163 -2.6086612 -3.6599627 -2.6485338 -2.10698 1.7370367 2.2045028 1.1026006 4.137954 1.5235082 2.3480432 -0.737985 3.8384006 -1.4088877 1.8247828 0.48181194 -2.206633 -2.4870872 -1.3459095 4.333892 -0.61584103 -0.8784658 2.163262 4.9112864 1.0697342 1.7979387 2.0407794 -0.5828581 -1.5805136 -0.90339184 -3.1374424 -2.4279888 -0.75514054 -2.1511493 -0.5491574 0.68541795 2.1842403 -3.627221 2.8733914 -0.22891727 1.0959196 0.2010026 1.0532405 0.49551445 5.470596 -2.9403877 -0.6377021 -2.003644 -1.2820582 -4.2571507 1.9870918 2.889094 7.02077 0.7763294 -1.2820222 0.18513276 2.2239695 -1.1326694 -2.5862737 1.3022054 -0.9166161 3.5189557 0.237857 -1.441394 -2.9337559 -0.9771944 2.8443377 0.069921404 2.401128 -0.7216345 -0.38071758 -6.185461 -1.2714772 -1.5258832 -2.0187442 -3.9474645 -3.2827551 2.1267195 -1.309169 -0.5769241 -3.052785 -0.71122664 1.9002326 0.550737 -6.068061 -4.4131403 -0.6254072 4.351655 -3.2519643 4.0185757 2.9990816 1.1739846 4.587194 0.63513887 -1.0093565 -4.1484942 -0.44532812 4.0499296 -4.256472 4.7766266 5.192172 0.50555515 1.242893 5.9583483 -0.5481946 -6.9707117 1.9271032 5.3158917 1.9195933 -2.3739333 -4.275068 3.542774 4.282314 -3.1187973 -0.37948334 -0.91948825 3.974217 7.832601 -6.1532702 -0.9875912 0.5225825 -3.4044278 2.5815756 3.964024 -1.9100294 -9.433033 1.0850518 1.3883402 -0.5820404 4.4652257 -0.38672137 1.5821229 -5.2633586 -1.9004685 1.47025 -1.4034294 -4.1148643 1.3045338 -4.415538 6.624419 2.9054754 -2.3537924 -2.3471382 -2.874505 0.49446967 3.9210434 -0.56603396 1.9742864 -2.97911 3.2977877 2.3003402 -4.0469418 -3.7179062 7.1193023 -1.8074564 -3.8394868 -0.06028101 4.160285 -0.5525032 -6.0356216 3.0086308 -1.0389638 0.66606057 7.017715 0.7899249 1.0599221 -2.7377236 -3.6771395 -0.086155206 4.991618 0.074155465 -1.0538872 -1.72461 -0.29138806 -5.8535275 2.5351877 1.9336158 -0.8369007 0.88292086 2.3330662 -0.387759 5.2329073 3.2876072 0.19674824 4.5648084 0.4004205 0.23392764 5.632601 0.63944566 -3.2551525 1.2133301 0.2584285 -1.6664206 1.0265007 -3.0603786 -3.829343 -1.7000501 -7.02631 1.0029182 1.7119956 -0.06111324 0.20076527 -0.262734 1.4034353 5.595904 -0.07321783 -1.0806193 -0.0484934 -0.5810955 -0.28676373 -0.31888485 -0.09066416 -0.6926899 0.76851857 -1.9575703 -1.8049948 -0.117935084 0.16980834 -3.486943 0.28346246 1.161251 -3.5171854 1.9533987 3.344227 3.5732346 0.7352362 -0.04280907 -4.4714756 0.04291768 2.6994174 -3.9132137 2.189134 -1.8748984 -0.46258083 -2.2832217 -4.0059614 0.7194927 -4.4177995 0.5765327 0.81963015 0.5096868 1.3223034 0.33252558 1.2984254 -1.3978989 0.45027345 6.6487303 7.0383415 -2.8059099 2.6088202 2.219404 -1.7270088 -2.1880357 -4.454883 -3.915936 -2.9235427 3.392093 2.0069666 -2.979945 2.172036 0.5706871 3.1995654 -1.2133172 3.9600527 0.9440926 4.421384 -4.0111194 -0.06414957 -2.2742362 -0.21250296 -0.014471799 2.6935248 2.5446432	(S)-3-(indol-3-yl)-2-oxobutyric acid is the (S)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid. It is a conjugate acid of a (S)-3-(indol-3-yl)-2-oxobutyrate. It is an enantiomer of a (R)-3-(indol-3-yl)-2-oxobutyric acid.
129900335	0.2531521 11.587176 4.7626467 -10.516494 3.1289718 -18.22031 -6.4169984 7.208316 -3.5422914 5.635392 7.168992 -13.434316 -3.490802 2.222581 1.4579268 -6.2714367 0.18578967 1.5956163 -23.23572 6.0276976 -12.484453 -12.106837 -5.205269 -18.838486 -6.822154 9.926529 2.421854 11.7289295 -6.308489 -11.7708845 1.2207528 -7.2466617 0.430421 10.910683 13.8434925 8.797988 -5.9400887 18.8902 -2.9909022 8.719144 -10.184062 -8.116541 0.07644004 -3.0138533 -13.600918 -1.0151383 -0.38391626 6.355867 -2.4610236 18.06822 13.152575 4.015465 10.787289 6.2352953 10.824178 -6.741585 1.3151239 1.8581191 -3.073098 -3.978742 -0.7988818 -15.422925 4.7083406 16.077467 3.4093933 1.701601 0.698949 -0.55731964 0.7377941 -3.7141533 -0.44994944 3.6247308 -9.941888 8.552625 -4.0031915 -2.673796 -9.136976 12.074787 1.0217746 6.0222893 -10.55184 -7.3393793 -0.059745975 8.343252 3.8855894 -3.5370839 10.578334 4.346861 18.840536 -6.890888 1.9998008 2.1434386 4.769827 0.31021476 2.2845817 -0.96734935 3.7219243 2.3338459 0.74889934 6.8156514 8.728483 4.9179287 -12.468662 -3.7699127 -2.1895585 5.487666 0.4592873 3.017215 4.453375 10.68154 -8.798056 3.4783401 -9.057236 -4.0041723 10.762986 -7.9896927 -2.4855995 7.409559 10.806113 15.195107 15.73559 6.1850066 -16.555504 -2.235558 9.679253 -24.720861 14.932364 18.377953 -3.8667438 9.109609 14.2853 -2.7586396 -11.416878 11.904364 18.828875 -0.6903909 3.7852979 -1.4623778 21.792625 4.615624 -11.721364 1.0248685 3.604835 9.253138 25.932499 -21.777098 -8.220296 17.515839 -16.3359 4.100466 12.427236 -1.5610619 -16.055658 6.0774674 -6.209712 6.6420016 15.090371 14.980069 24.388166 -6.4606733 -18.80704 2.1690564 -10.653968 -10.660182 12.612948 0.2565207 23.864382 11.448642 -9.020096 7.243542 6.664384 14.309341 4.5323577 -2.0002534 -3.239543 -2.2987618 23.397707 12.396874 -19.004648 -18.05819 0.54917157 1.8205798 -12.696272 3.0888658 10.81401 4.088631 -2.0693252 -1.9279156 6.6218176 9.850332 9.474683 14.72023 -3.057412 -0.8008119 -1.9452251 4.1636896 2.3359532 9.29939 5.8761215 0.77596724 -6.5635977 -4.5877314 7.0617094 10.355655 4.7412486 -8.670529 -0.8640259 0.6170997 2.9110138 5.198458 -1.2432349 0.16791528 2.2824447 -9.3792 -1.344075 4.9972415 -11.313956 0.03258221 11.750239 -8.943239 -3.4781554 1.9126151 -6.8842497 7.915808 -23.252888 -1.5587082 -7.163911 1.6754029 -6.4692426 9.278613 0.28711224 5.8754926 -4.7035694 -4.227705 0.3204881 -1.0253613 15.231828 1.3409162 -10.095887 -1.4843509 -1.9596922 -6.417027 2.166795 -4.0648627 10.148267 3.5612948 2.8617766 -7.0274057 -7.027681 8.8039255 9.11165 4.184654 -1.7632439 5.475404 2.9256465 -0.31450227 8.804008 -15.548533 -10.061593 -4.3801017 -0.6124361 -9.729289 -1.9470155 -3.3380308 4.6019053 -2.778767 3.6007984 -3.6118894 13.548657 -3.6847234 -3.980359 -4.016454 0.5600248 4.9762616 14.051733 17.153864 -4.2523627 -5.64396 9.7900095 -0.88153815 -6.5711756 -5.3363953 -3.5000746 0.9644214 17.893448 -0.09708881 0.24990883 -2.0694942 15.110447 7.137758 12.245511 0.88285196 18.085464 -4.012266 5.6805706 -16.243422 4.018188 -1.4126452 9.072314 9.442528	N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxy-16-phenylhexadecan-2-yl]octanamide is a synthetic sphingoid in which C16 phytosphingosine is substituted at O-1, C-16 and N with respectively an alpha-D-galactopyranosyl group, a phenyl group and an octanoyl group. It derives from a C16 phytosphingosine.
14778159	-7.1263824 5.3976865 -2.7089024 -4.041099 0.3483515 -14.929163 -14.046755 4.0542636 -1.3899434 2.0416832 16.62302 -18.682375 0.49353123 26.495815 14.535867 -2.920993 9.616699 1.337754 -23.46755 11.5373125 -6.9285045 -8.110588 2.9854543 -11.351921 3.218399 -1.2685084 -5.253119 15.947773 -6.5393534 -5.370454 0.5188052 -1.7706398 9.5924225 8.075311 0.49701694 9.184619 0.6741696 3.951396 4.314216 -3.9557474 -1.2329805 4.567308 -3.9260592 -15.180581 6.646958 -7.793994 17.87588 -10.621349 4.5447826 12.7827835 13.663218 -2.5663605 5.982385 8.67954 -2.5946746 3.4615116 -11.48177 -10.546353 -8.654078 -2.4651253 -7.4674125 -5.3377495 -6.6393003 3.5094235 0.058194496 -2.4919722 1.9172543 4.335333 -1.8726711 9.86188 7.0189867 -2.9997487 -0.92406845 3.1350362 -5.6287813 -6.7600794 -16.052635 22.74428 15.862086 16.485683 1.060871 -9.997894 1.4279659 0.35998285 2.2996807 -1.8526444 -2.2176921 -6.762655 20.4642 -8.336594 -4.162797 -14.106482 -0.44828963 -1.649948 6.258655 1.5488095 3.049819 0.8709991 -7.3392186 0.63224316 -3.6304314 -15.06255 -13.7193165 -4.5697503 9.743906 4.757691 0.603366 -12.078061 5.008797 0.19617009 -9.553243 -3.9109612 -6.4806614 -1.5705401 15.775836 -6.717405 2.7296329 -2.9088595 5.8948083 12.519912 9.425701 0.3982859 -8.352616 -5.154157 16.560835 -13.645248 10.476143 11.249244 -10.468449 3.2864406 6.372831 3.6976862 -15.180903 2.1105227 19.910658 11.541779 -4.539408 -7.0124607 4.9487977 16.232964 -7.197899 -5.8041277 -4.5839605 10.045586 20.743086 -11.680034 -2.1312463 0.32757318 -12.196812 1.3381503 18.75841 -7.3133435 -28.22088 6.015969 -8.582017 5.42873 10.571751 1.3629919 0.23274532 -16.576855 -5.988385 0.9765572 -4.2797847 -5.8502765 22.539528 -7.7523246 20.309605 10.883989 -5.716484 -8.226902 1.8090111 4.6835833 11.604787 -5.0750914 4.968731 -3.1350248 9.653362 1.84217 -8.569448 5.698263 10.079069 -3.3470929 -15.891084 -7.16906 7.245261 -4.3321333 -13.956755 8.494078 0.29402354 2.8371406 8.8490715 -4.6961174 1.104503 0.26536658 -13.74202 -3.358793 6.116726 -4.8491726 -3.2769465 -3.51159 3.9916642 -15.907306 2.9351394 5.74315 -0.9375976 0.8524915 -3.3929808 -3.8517272 9.812749 4.7042894 -5.66956 13.423632 1.604592 0.78114194 8.305675 4.2786627 -1.5495923 12.516039 -2.5671105 -7.088451 5.0093136 -18.770447 -12.002159 -6.083404 -11.6708765 -2.0197217 17.417206 -7.9798937 4.4892006 -11.178758 7.451634 21.067158 5.2391567 -6.8711 -7.948009 -0.6799858 -4.1924453 2.3744397 -0.09322959 -4.4313817 0.88811016 -13.367241 -11.109422 -1.1342409 2.4340875 -5.2151933 9.973291 -1.1473367 -7.1456985 2.5704167 0.7931965 11.347467 11.731937 -0.27106917 -7.8969784 -1.5309439 5.768198 -9.816061 2.7486134 -15.577274 -0.9157256 -10.520816 -11.171358 10.988845 -15.181748 -0.29349867 -4.569756 1.3035153 0.78164196 11.4480505 8.271928 -7.3572454 0.044250578 20.899778 21.105242 -5.1739626 9.7378025 10.966866 5.293777 -2.516354 -18.979164 -14.962911 -12.474724 15.518846 11.772177 -8.023513 8.151109 -0.4245628 15.06439 2.232942 0.20945239 2.3258774 14.93501 -6.0005198 6.617044 -6.677114 2.3464572 -3.7800848 3.3678894 11.002672	Robustaflavone 7,4',7''-trimethyl ether is a biflavonoid that is the 7,4',7''-trimethyl ether derivative of robustaflavone. Isolated from Selaginella doederleinii, it exhibits cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavone, a methoxyflavone and a ring assembly. It derives from a robustaflavone.
131953097	6.8343606 7.17525 2.8562887 -6.1999373 -7.8222713 -12.93497 -5.333056 -0.4325104 0.7234753 9.644155 14.766329 -7.198689 1.4116179 6.519435 5.501516 -6.650796 11.8094425 -3.6515098 -17.45379 6.0368032 -2.0102417 -14.454395 -8.729088 -5.4992633 -11.904186 1.8238266 6.495912 16.799042 -1.5746123 -10.842569 -0.85875875 -0.63874197 -1.4614282 7.9732795 19.623583 2.7190242 0.7119638 5.703442 3.0621042 2.4039285 -4.1679616 3.900066 6.043367 -4.99091 -1.672221 3.1033435 -1.8387586 -0.40945616 -3.451967 6.23552 11.463187 -3.6744814 3.8655324 3.506222 6.1844144 6.059096 -5.0196333 7.821929 -1.3715518 -2.0454133 8.553222 -5.0577097 -2.5922983 12.330194 -6.9811354 2.2138453 5.825542 4.491826 4.6602697 -9.717031 2.7682252 2.8470013 -14.125523 -0.7580554 -1.1429368 -5.0059614 -12.843288 12.90049 3.9129214 7.327071 -8.226483 -5.0545454 -3.4448276 11.459241 3.763107 -5.277527 -2.3244183 -4.1461573 10.231643 -3.5650754 1.825438 -1.1507577 0.37699127 5.0502715 -3.359657 1.5629686 4.242773 1.477886 -5.305424 -3.1946704 7.9469543 -9.795097 -9.394631 -1.4106886 3.9211059 7.556322 -4.2853956 -7.3504457 0.7220194 6.02016 -6.367389 5.9637275 -4.2985253 -7.0075636 10.015384 -7.5969067 -5.058291 5.7334824 8.391498 12.421636 8.272263 -0.18517971 1.8942976 -2.7948892 8.769654 -19.182165 14.7473135 7.367378 -6.9485846 9.444804 -0.33757567 0.0814406 -14.054282 10.053941 15.234757 2.5438883 3.0395396 -2.2428167 17.421156 12.725479 -2.4733233 -0.6505915 2.3877578 6.2276335 11.493413 -17.382015 -9.6992855 10.816648 -5.6942587 -3.710832 -4.3053493 0.7505613 -9.551717 4.585306 6.8482475 -2.0423868 4.629358 8.204124 15.214157 -7.852402 -13.644176 6.496464 -1.94103 -4.768814 0.31722075 0.010161646 17.205648 12.10067 -11.719659 -2.0862956 3.1733143 14.896055 0.9465381 4.0861144 -5.4822645 -0.25620583 7.225791 9.760479 -2.8896728 -0.76561564 -3.807278 0.35108408 -15.376694 -0.9147893 1.7752707 -1.497498 -9.260828 -0.3775725 -1.1351517 0.142865 9.543849 8.495307 5.7585244 -1.6435939 6.634776 5.4313107 13.559582 -3.3312132 4.2069144 4.279113 2.6244843 3.992483 3.3631985 11.916489 0.6736032 -1.0635673 6.517265 -2.3748603 5.4123955 3.3999577 -0.50000304 0.16575107 -1.4349887 -7.470495 5.5066276 0.49152952 0.31246203 -5.313805 3.5102532 2.5029092 3.6393967 2.0260673 -7.4788814 2.900441 -4.5919466 -2.2167852 -4.272086 3.2913036 3.2353683 7.5421357 0.5860265 5.5641556 1.8604181 -3.3981576 0.68418455 -0.680729 2.6883461 -4.942028 -10.702882 -12.616907 -4.1840262 0.8884078 -5.588414 -1.227555 -1.4823868 1.9347366 -1.9881585 2.034146 -7.181852 -0.58026665 4.627279 3.16562 -3.5814245 2.9417648 2.7796504 5.0787244 4.813332 -6.1237774 -1.3188851 -2.84927 -6.065389 -4.403016 -4.2237363 -0.48166007 -4.2092867 0.8021934 7.6003156 3.2040708 9.229829 -3.450401 -1.1172854 -3.1514082 2.023546 9.33045 4.600901 7.0177593 -1.4148449 4.3794074 0.73811924 -0.33589295 -11.995701 4.657074 -2.5634625 1.1959336 2.9008527 -2.4824896 -7.349014 -0.8571465 10.388717 8.255358 9.4155655 -0.69975406 10.970821 2.7923803 -2.8573291 -12.602889 -0.33854663 -1.5891079 7.073952 5.618886	1-O-(5,6-epoxyretinoyl)-beta-D-glucuronate is a retinoid glucuronide anion that is the conjugate base of 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronic acid.
72551457	-1.6147726 5.6707783 -0.15632516 -4.500675 -2.8654926 -11.038433 -4.5407333 1.2388426 -3.0441551 1.7829064 10.202435 -8.802474 3.4343596 5.2775364 3.5149374 -0.57532 2.1563878 0.50899243 -12.385018 6.983905 -3.9401183 -5.73966 1.3467883 -8.227233 -3.1485565 -0.57845825 2.502286 8.89599 -3.4624648 -4.910348 0.052752376 -3.1976662 1.8964057 5.237797 3.7098272 5.8122454 0.979973 4.1413984 1.3862301 3.790357 -3.196274 2.8329 -1.506185 -5.1275744 -1.683278 -1.5401216 3.7304342 -1.9972621 -1.3578713 4.858854 7.6089425 1.5206124 -0.24932717 3.168254 2.1755629 0.9222618 -2.8795002 0.7163832 -0.42708504 -1.8841664 -2.9762814 -2.9374046 -0.294343 5.627186 -2.9787898 1.6412486 3.5319843 0.8916123 1.8881338 0.6979466 4.3510094 3.2935264 -4.1761966 1.3603187 -4.1188865 -3.5399246 -8.62621 6.544585 4.7022867 8.218344 -2.8605976 -4.8981915 -1.116091 2.2007923 2.146441 -4.66254 -4.8343215 0.19699034 8.385313 -1.6585262 -1.1497526 -4.7896833 1.5766191 3.7450619 0.8971179 1.6628428 2.6798227 -2.0251632 -6.073767 -0.2140864 3.3314066 -3.6432643 -6.014275 -4.2777123 0.26240617 0.5763722 -3.1040373 -3.4562597 0.8191807 1.1763042 -1.9901817 -4.3941326 -5.625474 -1.7158123 4.6779485 -1.5684397 0.17228013 4.4272695 1.886294 4.84743 3.3303335 -0.5192037 -2.9977188 -2.930989 4.9323964 -7.0471063 7.5432196 8.315231 -4.62205 1.1478323 3.2125998 1.00095 -8.842696 2.0230706 7.9779134 2.9503813 -1.8463347 -3.004404 8.6374855 4.0994773 -2.2317643 0.42244574 -1.47992 3.2829745 10.640418 -11.551221 -3.2137914 2.8256876 -2.0006387 1.3840429 3.760644 -2.3944452 -10.09853 2.8885186 1.0143031 3.5625947 5.746288 2.1016982 4.580583 -5.201414 -6.539509 1.4238235 0.4950859 -3.7025006 5.226207 -3.6964304 11.105938 6.2698092 -4.0148954 -1.6142498 0.083617106 5.398545 4.307032 0.845164 0.09254049 -0.5441648 8.978207 4.3973784 -6.1355047 -3.328621 4.4518905 -3.831509 -10.113148 -0.5447554 3.6285532 0.10822755 -6.5377398 0.8265945 0.9976612 1.8872256 5.61975 3.4362965 4.6785393 -2.2997203 -1.7140633 1.6654601 7.069486 -0.82165694 0.81433564 -1.3268299 -1.6263766 -1.7163891 2.760091 3.6402464 0.29023656 -1.8431159 1.5625074 -1.4858785 6.3358436 2.3628812 0.22219732 2.4032996 1.6965294 -1.128063 4.9088492 1.003322 -3.9553459 0.0036938488 4.17873 -1.7901306 1.089916 0.05819995 -7.0656757 2.7496586 -8.007698 0.76407933 0.2605906 3.063023 -2.1368902 0.74994004 4.4322057 9.166079 -2.1130095 -2.6751454 -0.9361856 -1.2899313 -0.37121376 -0.8644109 -4.5788627 -2.8961675 -0.63079286 -1.2141509 -1.0108256 -0.5214392 2.286574 -2.206063 -1.4704986 -1.0256691 -4.1530457 1.7467477 3.827578 5.0420184 0.06335026 2.2376487 -3.0408225 -1.0361278 3.5128577 -4.0752788 0.7858705 -1.6989601 0.22399478 -6.6232114 -3.5511208 -0.3324576 -4.0503316 1.6069809 3.4105744 0.68951356 2.404607 -1.4232864 1.1495 -2.9139946 0.73907584 7.386323 6.5271764 1.2130694 0.8329064 1.4849918 0.8258958 -1.0615857 -7.9392977 -1.3648528 -2.4494493 4.7018213 5.546172 -1.7342156 3.6240435 -0.8157341 4.1985974 1.6621003 4.2602973 -1.2608974 5.7372384 -4.4857807 0.12105432 -5.7719755 -0.27018303 -1.736757 5.185695 4.698283	(2R,3R)-trans-fertaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with one of the hydroxy groups of L-tartaric acid. It has a role as a metabolite. It derives from a ferulic acid and a L-tartaric acid. It is an enantiomer of a (2S,3S)-trans-fertaric acid.
5326	-2.900419 4.740173 -2.7923365 -3.0613496 4.5407 -7.295426 -8.195069 3.723012 -2.0264084 2.8026674 6.9033604 -6.4887567 0.7896521 8.0160885 5.5733085 -3.5035956 -0.12559764 -0.094644204 -11.088545 4.463521 -6.280685 -1.3710787 -0.8810259 -4.346708 -1.5027579 -1.0633409 -0.8144631 5.9829755 -4.0607657 -3.7184844 0.1396399 0.45013675 2.6681142 5.537262 0.15210006 4.659894 1.7069949 3.4106324 1.9341725 -2.7658691 -1.5577797 2.6259036 0.52527213 -1.2540277 -3.8476343 -3.7033641 7.720817 -4.4821324 -0.8009684 4.164721 4.6598315 0.73197186 4.76229 2.9992132 -1.1009879 0.6662275 -3.2474787 -2.9820971 -5.4849534 -3.6589508 0.48794228 -0.039254725 0.24451473 0.1332893 -3.5344481 0.46191058 0.23938006 0.84629536 -0.40892738 3.6163166 1.0185508 0.15575649 -2.8356435 0.32051754 -3.2986348 0.50075924 -6.7386656 6.1105967 6.8739443 8.398609 1.8072131 -3.4243839 1.0852237 1.8397672 -1.707822 0.020703092 -1.1946329 -0.539122 7.465049 -2.1842482 -3.5784457 -5.778096 -1.1187892 1.47622 1.2490958 0.89646065 3.7530944 -1.3481249 -4.6392426 1.171663 -4.0145183 -1.7340935 -5.010355 -0.33644834 3.3518925 0.12574917 0.5232218 -5.423176 1.7786545 3.4137123 -7.6211348 -2.7982807 -3.1480937 -3.7510936 5.8418713 -1.0820998 4.928422 2.8481877 1.0145378 6.6116652 4.233806 -2.8433115 -6.645958 -2.882827 8.245776 -4.433828 9.190565 2.2332451 0.18238184 2.8695278 4.943419 0.7240663 -5.2747006 4.1952305 5.895008 2.011541 -0.7508691 -4.8823805 3.318606 6.2481136 -1.7022147 -1.3726923 -0.0759843 2.6481588 8.7212 -5.7903814 -3.1865473 3.7086248 -7.4022393 0.31551096 9.502755 -3.924698 -6.9521127 0.11087905 -2.3158848 0.1713117 3.5872972 -0.08849315 2.5042593 -5.984808 -0.2722897 -1.2612082 -6.636604 -0.39733112 5.703291 -5.501726 8.626513 3.8092003 -2.9969928 -3.4927828 1.3660268 -2.9276977 7.103324 -1.8639311 3.3807795 -2.6166182 4.1986322 0.26525575 -2.0765836 -0.49554223 4.45829 1.4716512 -1.7591854 -2.5747156 5.3015423 1.259861 -4.800508 2.606764 -0.36290267 -0.2622379 9.213699 -1.023069 0.7152821 -1.2660097 -3.7853613 -3.488731 0.49396154 -2.412436 0.25643468 -2.8503146 1.4320587 -9.504957 3.3533292 4.0512977 0.3264365 4.613511 -0.13954498 -0.67297924 8.217239 5.15902 -2.5428772 6.831218 2.2045262 5.5338125 3.6832078 4.1240497 -0.68224627 4.677743 -2.4548595 -2.0136974 1.3266366 -11.339582 -8.056927 -1.1867905 -4.9587016 -1.7744018 6.4170847 -3.0565858 2.8614576 -2.8744392 -1.4251173 9.950901 0.5092398 -2.8438632 -0.88292015 3.2033114 -0.042543776 0.21523297 1.706052 -0.30820382 1.3780392 -4.032857 -2.4127996 -0.7335212 -1.1244898 -0.65232456 6.3248897 -1.9247614 -2.2809796 0.7106654 0.47120085 4.5181847 6.5094323 -0.7838427 -6.0895166 0.8348805 1.8672096 -4.3955636 0.5151744 -4.8306346 -0.75508046 -2.8001907 -3.6532567 5.279896 -3.3879814 -2.417655 -2.6496983 3.529392 -0.26494324 5.268554 1.7439142 -0.83741075 2.1920815 6.7240777 10.491417 -6.2049074 4.0627728 2.508522 2.8451848 -0.07193956 -5.148347 -6.4966226 -2.763986 7.425378 6.3365655 -5.079066 5.4563503 -1.3419511 3.269833 -2.9358134 4.9746933 -0.2943294 5.0814524 -3.4098713 0.3935578 -3.5661824 0.07706097 2.6280024 0.6129092 2.5579414	Sulfamethoxydiazine is a sulfonamide consisting of pyrimidine having a methoxy substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a renal agent and a leprostatic drug. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.
137333835	2.347104 3.8823466 1.0187331 -3.6472592 -1.0807488 -3.9204655 -2.4152503 2.1088347 -3.4267569 2.2403238 4.6169934 -4.019317 1.2323527 0.10728869 -0.10799605 -2.214666 0.7076018 0.7326547 -4.981664 1.6817116 -3.4002469 -3.4209695 -0.59905976 -5.6028876 -2.6727893 2.734614 2.5572677 5.3473735 -3.0198348 -3.6598415 -0.8052197 -2.8485794 -1.1220797 3.2977097 4.945231 2.9383943 -0.3741334 3.720906 -1.0435344 3.5937197 -0.6896306 -2.650631 0.22789982 -0.5774324 -3.633154 1.148267 -0.56675225 0.27038202 -1.0300329 1.811213 4.0138717 1.4221119 1.9964497 2.8263435 1.4257923 -1.4064394 0.6498479 0.2094019 -0.2944396 -1.6408904 0.15996484 -3.8228102 0.8876689 4.305685 1.2060152 0.69411427 1.1748914 -0.33781928 1.7998008 -2.2757757 1.8867501 0.5349071 -3.6997693 0.38326025 -2.1917465 0.24519937 -2.932078 2.422791 1.1493628 1.3181711 -3.0738995 -1.5265033 0.28547916 2.9812949 0.97518045 -1.690735 -1.0261492 0.7197008 3.955967 -1.4052753 0.78655624 1.3399495 1.4818933 0.0032742918 -0.28017545 1.2490668 0.16632818 -0.5635404 -0.16896711 1.4425693 2.784321 0.09948388 -2.5938995 -1.6598676 -2.3526032 2.0265508 -1.1525764 0.37516734 0.7501329 3.261817 -2.5793495 -0.2345752 -4.56301 -1.7234104 1.4589046 -0.5471927 -1.8829812 2.5064404 2.9854736 3.8872852 5.109664 0.22423136 -0.96842813 -0.4562791 1.8857028 -5.4333835 3.9093442 5.012228 -1.6040225 1.802719 3.9459918 -2.1491508 -3.2127652 1.6230453 2.9597883 -1.1919699 1.3458918 -0.08577286 6.140254 0.48486894 -0.69944704 0.530719 0.16340305 3.1521022 3.9469056 -6.4249616 -1.4179789 3.2959957 -1.2907109 0.36853784 -0.6956424 -0.31161958 -3.8636086 0.99115807 -0.39790943 -0.18259785 1.1676784 3.652883 4.900854 -0.9996936 -4.337786 2.5091357 -0.19376566 -3.1237395 2.895339 -1.0737044 2.7770357 3.2476609 -2.3300946 2.143408 0.011807844 5.563381 -0.6631639 0.88317853 -1.4365052 0.11173031 4.841536 3.0483987 -2.45949 -5.0324283 1.453263 0.08029677 -4.1775975 0.63406724 2.4290977 0.7796337 -2.3698094 0.007946767 1.9774606 3.5732913 2.0400531 5.343129 -0.10514718 -0.51342094 0.099952325 1.8441516 2.7519855 1.131114 1.7551124 0.019664943 -1.2850304 0.18804817 1.0332377 1.6730756 0.5458521 -2.0126107 0.9704653 -1.1546288 2.063964 0.22974783 -1.1574299 0.038197823 2.2091055 -2.9441829 1.3087704 -0.60949296 -1.8992616 -2.7025912 2.1056223 -1.0199304 -0.4645872 2.5200303 -2.2735913 2.596161 -6.336761 1.2021767 -2.2595646 0.8326378 -2.203748 2.5949152 0.44613877 1.3351613 -0.98796403 -2.0223494 1.7124367 -1.8301795 3.24143 -1.8211423 -2.823823 -1.5952574 -0.34330615 -0.85531235 0.8452876 -1.9377375 2.5833333 1.2544324 -0.7489832 -0.03320166 -2.350466 2.2995996 3.2150152 1.014057 -0.6192072 1.914784 0.34580183 -2.0330977 3.8007252 -1.524679 -2.0298126 -1.9931583 2.1313992 -1.9425782 -1.433118 -2.1038568 1.3223747 2.3115933 2.5106018 -1.0911896 3.3555522 -1.5912659 -0.52968407 -1.5083411 0.9989351 1.8097398 0.85199463 3.507888 0.3906807 -0.0039731115 1.8503513 -1.2528243 -3.2860663 1.5373986 -1.2228806 0.6083737 3.0921147 1.6843929 0.29680675 -1.0718014 2.417025 2.1323044 3.7590263 1.4586297 2.6047401 -1.9099473 -0.12594534 -3.1659722 0.27916202 0.22256617 1.8569047 1.6360006	(E)-4-hydroxynon-2-enoate is a hydroxy monounsaturated fatty acid anion arising from the deprotonation of the carboxy group of (2E)-4-hydroxynon-2-enoic acid. It is a conjugate base of a (2E)-4-hydroxynon-2-enoic acid.
134160308	-1.9152526 20.830858 13.011611 1.9286493 4.9399147 -52.248783 4.1263676 0.20142137 33.616264 8.749845 -2.5699635 -13.068662 -23.678139 19.672243 13.961048 -8.199497 12.160367 -18.843927 -64.40353 29.741543 -14.006338 -37.00897 -29.144072 -13.989132 -27.615385 7.2572246 3.5379684 15.239522 3.5523489 -15.53314 4.4154344 -2.266571 8.639743 21.847754 45.372917 -1.118645 -11.489798 27.28319 5.025071 -1.9077753 -31.057608 10.357127 -4.68608 4.386715 -6.8501797 0.13229036 -1.6979117 14.169582 -1.2861645 52.572914 17.596495 -7.942692 24.016249 1.6036047 39.468456 1.6524512 -9.695898 21.171917 -9.673937 -3.4267015 8.748494 -19.365063 -1.3497263 15.975113 -12.389565 -2.8052886 8.955987 9.906932 -1.1426318 -21.581987 2.211281 11.8656225 -20.972467 15.497421 3.4882386 -13.999027 -41.54981 31.961044 -7.1808085 6.73489 -21.283922 -17.796131 -10.557756 5.1391435 12.002508 -3.359188 24.50471 8.279685 18.81663 -12.236294 -2.9724164 -1.9988538 0.60180867 5.1645346 -3.2978787 -15.279556 23.13024 6.643208 1.4338448 -8.654761 22.712473 -0.76825655 -34.18742 -0.60415524 23.576694 13.415373 2.7055583 2.2880363 5.5655093 11.26881 -15.809298 16.43749 11.75288 -6.8030686 38.554657 -22.326809 -13.904597 8.876642 28.980692 18.177715 26.796846 8.077198 -32.442177 -9.815005 14.565943 -54.75384 39.55306 19.140923 -31.011848 20.494474 -0.93609077 7.3516235 -26.806559 39.216274 56.702988 14.042128 17.016838 -5.3782034 33.46703 34.580627 -20.807318 1.2175916 9.784854 9.440208 58.424526 -17.241972 -20.424658 41.586212 -32.02056 7.039765 26.807503 10.217043 -22.846125 7.4833055 -3.8282626 21.22382 44.1578 26.580187 49.142597 -10.585921 -45.396637 3.2219863 -20.864614 -1.8672118 16.73265 -5.975032 74.47902 18.989883 -22.984344 0.65881926 21.411654 27.04215 20.62209 -10.170433 -7.835531 4.2693133 32.988903 27.737053 -6.1731095 -2.0778613 -28.248756 7.6930447 -26.423382 -1.3207815 5.7822847 -8.554286 9.862531 -23.467852 6.423756 -5.4770947 16.507967 13.579832 4.7107086 17.991442 3.3009236 20.297792 1.7588364 1.9153583 5.1787176 5.6635523 0.4238122 -4.0269866 14.077759 33.826 15.96727 -4.6040964 -10.098515 -0.5656964 -4.445557 21.230318 6.0086107 -8.421491 -22.588255 -12.503345 -15.660451 22.601229 -4.6410174 0.73468566 13.5116005 -18.685314 -7.285816 -5.3083024 0.369991 23.10803 -10.200533 -25.611006 -27.265663 4.103685 14.723179 9.668317 1.6060369 6.567197 10.812837 3.7155306 -6.944067 3.078244 33.613266 -0.82991564 -36.088284 -16.71848 -9.681949 -8.11113 -2.1061218 -4.0010586 23.867828 6.5115733 3.8816142 -21.45693 -4.6899624 -4.718855 6.741457 9.374702 -15.307862 13.141319 18.696024 25.466745 -1.3610481 -40.514317 -20.533007 8.349916 -20.50136 -14.9728775 7.7736297 -2.4042814 6.4590807 -14.086666 19.263502 10.842356 20.995838 -2.8513837 1.4827794 4.414101 2.8839223 -1.2934662 40.46707 39.367237 -1.4014599 -18.578163 19.027233 16.631481 5.7827573 -11.390325 2.4228387 -0.50784683 24.684124 -22.50917 -15.476685 -13.412401 31.457905 8.689105 8.688436 -13.188812 45.55071 -1.871028 15.237806 -33.3076 -6.777955 -10.309697 18.22529 11.402805	Beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf is an octasaccharide composed of eight arabinofuranose residues in a beta(1->2), alpha(1->3), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5) and alpha(1->5) linear sequence.
443059	4.4326982 10.351864 -5.5864043 -0.63491166 -4.8662505 -14.934668 -8.925407 -2.1303816 6.693392 12.932949 4.493713 -4.9274955 -7.415379 23.463326 8.163779 0.69094324 14.038465 -5.515144 -28.831585 18.193726 -11.3972225 -18.135935 -15.336139 -2.408031 -15.215638 3.2438986 -2.2550936 21.13552 3.6904438 -11.600484 8.05414 -0.6283321 -2.53491 15.704189 26.625183 -4.197559 -6.6290092 14.814212 -6.7235985 -5.687279 -11.930293 11.38835 8.804562 -3.8106358 2.718091 -12.510644 2.624173 -4.1761665 2.0089784 20.435946 12.318151 -12.815262 15.144827 -2.2425418 13.753371 6.386971 -5.4452605 7.155919 -11.58258 0.22971232 4.8604655 -7.907429 -5.6467676 22.23158 -6.4058266 -3.8936687 5.172499 10.793039 5.651747 -8.351643 -8.267519 4.829588 -13.442848 4.0385275 5.1706142 -10.22164 -18.00627 21.073519 6.15881 13.338081 -15.156071 -2.8775122 1.786686 10.605003 8.152394 -11.713368 9.694551 -8.067016 21.411245 -11.339575 -0.27657694 3.774857 -1.6895397 2.9026885 -7.7557683 3.7219872 -0.16559517 1.9078767 6.1972713 -9.0288925 6.6588416 -15.68858 -17.817957 1.045725 16.268251 10.247188 -3.9627812 -16.716827 -10.997407 11.608634 -12.538963 1.711476 1.5673327 -3.1010027 19.655676 -12.123241 1.4211361 6.834703 14.091075 7.290026 9.247306 4.802634 -10.310225 -3.8522725 16.727673 -32.29522 28.249247 5.9422126 -13.835271 14.603398 11.175454 4.147793 -23.93034 22.39724 26.036476 7.9395137 11.966572 4.6063485 11.2230625 20.289566 -8.628524 -1.8456333 -5.198457 2.7315357 14.129071 -4.433992 -7.140044 18.114756 -16.760376 3.2371213 4.4542165 1.7836744 -16.981565 5.52324 -1.1639405 -1.9841627 19.962038 8.188822 16.52999 -10.495082 -23.581593 1.7336111 -15.573258 -1.216348 -1.1603925 -6.638264 30.14492 16.150621 -18.933838 -3.2026503 7.7470655 13.734145 7.1782866 4.680822 -5.228287 -5.4182796 5.9122524 16.78331 -4.2681794 3.6119606 -5.9243736 8.837641 -12.181999 -1.9069774 5.3543267 -10.375649 -4.011078 -1.2207854 4.3518887 2.3921826 5.9318876 7.415228 4.32372 4.403827 5.2995305 1.6178114 4.9720755 -2.9840858 3.8803105 11.885587 8.2307415 -5.9501004 7.4696183 17.895319 11.125917 6.332633 1.0297619 -0.09243218 -1.0825264 11.549992 1.0602738 -3.2688346 -3.9592586 -9.190798 -2.9754546 10.901052 2.9521465 -1.9890884 -4.3320093 -6.762929 1.9000709 -13.139113 -1.3770673 7.030551 -5.3612657 -14.395557 -11.087834 -0.9272045 2.7024717 3.6488523 4.182521 2.2048244 9.988674 -1.7088768 -0.5251709 6.3133955 8.849421 -1.0057889 -11.242471 -11.176007 -9.510959 -5.479487 -4.782304 1.6700196 -1.2417988 -1.3545911 4.402318 -2.314743 -5.712567 -14.369672 6.8821793 3.4586036 -2.961279 9.1558 6.286276 11.1258135 7.2416487 -17.337826 -3.2289245 4.7282143 -13.519844 1.5314074 -9.391157 -4.5689063 -7.2638087 -5.445802 1.7611731 -1.9207889 11.522258 6.7089725 -0.14792705 -8.125295 -1.4780433 1.7038612 18.947086 -3.4902952 -0.72649676 -5.4856424 4.127716 -2.9542778 -14.246484 -10.017979 -1.3290467 12.513044 5.6153746 -15.931726 -10.150584 -7.1372523 15.034099 4.9859643 -2.4729273 -8.503083 26.450853 -4.6679735 -0.92636573 -23.04655 1.6099356 -6.958029 0.62442726 12.084831	Spinosyn A is a spinosyn in which the sugar amino and hydroxy groups are globally methylated. One of the two active ingredients of spinosad. It has a role as a pediculicide. It is a spinosyn and a spinosyn insecticide.
54213352	0.20952208 7.6187534 0.21607098 -0.31151295 2.2997558 -12.077235 -0.272952 3.2880275 2.1757007 3.145626 3.3998835 -5.5483856 -1.7854819 6.682109 3.5567389 -0.9359442 2.936985 -1.2595004 -13.604453 7.019518 -4.931491 -7.408244 -5.5643644 -4.680348 -4.192606 1.6633917 0.009103589 5.3998075 -0.79518044 -2.980014 -0.12401755 -0.22250907 3.4153872 4.596432 6.4841638 1.7416924 0.9763902 4.4175215 -0.1848574 -1.5762739 -5.9740705 3.7499135 -0.43677756 -2.6509478 -3.6752048 -1.0022739 4.488733 -0.42824635 -0.653461 7.102882 6.211918 -0.5787064 4.3482685 2.0136557 5.514988 -0.73069394 -4.33995 -0.374 -4.310113 -2.1775115 0.68257296 -3.2113 1.2821752 4.6129193 -1.7330317 0.27111518 0.9068371 1.350694 0.35343367 -0.917448 0.7877986 3.6270187 -4.1056204 3.6779742 0.87123215 -2.1182275 -8.395647 7.3588963 2.0596364 2.5279415 -0.25864756 -4.675739 -1.4528873 -0.83991945 -0.85482013 -1.2338904 5.645872 -0.21494676 6.5622706 -2.8011842 -1.1763331 -4.098779 0.8450112 0.54388857 -1.0561041 -0.1472035 5.7877774 0.11615631 -1.2182999 -1.5551248 3.4799352 -0.81153655 -8.610732 -1.6224341 4.886852 0.969261 0.63841736 -1.542692 3.5847447 2.3217623 -5.027459 -0.7575866 -0.26360202 -1.4723104 8.695516 -4.872802 0.20492749 -0.49123707 4.140748 4.592037 4.7051992 1.0167338 -9.70977 -1.2711973 5.5513954 -9.084827 7.4576626 6.8008323 -3.9777324 4.748351 2.2239792 2.7303836 -7.375116 5.362422 11.986062 2.841601 3.7167156 -2.3830006 6.6970387 6.7204742 -1.5438181 0.042840548 0.9188056 4.032901 12.784385 -5.985175 -2.8007472 7.5598 -8.548824 2.6286225 8.932964 -0.6652831 -10.911533 1.2825229 -1.9959365 4.1322823 9.101717 4.6722393 6.6045003 -5.9919724 -6.2254624 0.36197406 -5.7867 -1.7043746 4.2798705 -2.7422187 15.310141 3.651523 -5.4501534 -3.3894348 2.809442 4.6173434 7.030694 -2.2571642 -0.06275593 -1.2840114 7.3380647 3.14306 -1.0620779 2.2510858 -1.0456517 0.06494516 -7.1928782 -1.7574617 3.571674 -0.88088995 0.7481249 -4.086123 -0.3093615 -1.1032361 5.2762766 1.782029 1.6567421 0.40352842 -3.0019927 3.2283401 3.4381258 -0.8314636 -2.6016681 -0.52062374 -0.7654498 -5.747267 4.5893016 5.743328 4.0452824 0.6637479 -1.2675685 -0.707759 4.1142282 5.744358 1.2665589 1.7721192 -2.6571748 -1.500876 -0.38177368 3.6002805 -1.5303237 3.3418913 3.9653187 -4.1212764 -1.1420766 -6.198852 -2.8096747 2.4655514 -4.060491 -5.140636 -1.6415322 -0.20450881 1.0577525 -1.0662775 2.3534725 5.574251 1.2518802 1.4353435 -3.7137687 -0.5696852 2.9526427 -0.4193409 -3.5842638 -3.7079287 -1.1520777 -2.648284 -2.360944 -0.21497433 4.5280004 -0.77512807 -0.27524254 -3.1997495 -0.9304446 -0.06278985 2.1986973 4.5588164 -0.8317617 1.8924474 0.29879612 3.8051937 0.48095262 -8.722727 -3.4287777 -0.5038401 -3.792171 -2.9962306 -1.203564 1.5081767 -1.695263 -2.52483 2.586583 0.59541535 1.8952172 1.0456849 1.1646049 0.7863039 1.8237749 0.10922885 9.95748 4.7248664 1.2039658 -2.6548364 2.539358 2.3933318 -1.0356112 -6.0962286 -3.5949264 2.5262918 4.2472544 -6.6405344 0.80181813 -3.0003924 6.3486032 0.51247346 1.250263 -2.9910507 8.0047455 -1.6078606 2.1522043 -6.040342 -0.85139483 -1.078577 3.6617932 4.3985076	4-(5-O-phospho-beta-D-ribofuranosyl)phenol is a ribose monophosphate that is D-ribofuranose 5-phosphate in which the anomeric OH group is replaced by a 4-hydroxy phenyl group (the beta-D-anomer). It has a role as a bacterial metabolite. It is a C-glycosyl compound and a ribose monophosphate. It is a conjugate acid of a 4-(5-O-phosphonato-beta-D-ribofuranosyl)phenol(2-).
118797948	4.016067 7.6563168 3.7804558 -15.669585 2.3180382 -9.82336 -5.655625 9.691346 -11.423518 5.9381323 10.79517 -15.749979 1.998362 -4.669497 -2.8498328 -7.3546877 -3.2961667 8.542249 -17.344973 -0.3229727 -11.385842 -7.3663845 -0.74532765 -23.22076 -5.4903765 13.803711 2.6789849 15.571438 -10.56566 -9.652951 3.3922932 -10.1528845 -3.1444776 10.742794 13.941491 11.152765 -9.514876 23.080156 -5.0239053 12.794715 -3.1111934 -17.367947 -1.533709 -3.521476 -17.894203 -0.81755435 -5.056829 7.1449203 -1.7107084 13.675034 12.281109 7.0450377 10.442694 9.7224 8.343861 -12.585553 3.6884565 -0.16868444 1.1667597 -6.8642087 -3.5829146 -20.140352 4.3615146 22.795565 10.017444 1.4867042 0.60093784 -1.6757665 4.4840093 -4.469529 -1.185972 -2.323071 -8.881279 9.219576 -4.760399 1.2350166 -2.8721652 10.720605 2.378541 3.4604955 -13.595394 -1.9303987 1.151225 13.736967 4.7822113 -2.083478 6.351037 4.6371017 23.24632 -9.6489725 4.780373 10.432405 8.91092 -2.6809783 2.0008132 0.43907115 0.8747397 1.9155062 6.892341 13.830854 9.590672 8.335413 -9.175245 -2.019535 -13.683367 8.270702 0.94870776 5.5123715 5.978559 15.71948 -9.852793 7.583605 -15.266403 -3.7202578 2.7104063 -2.6152444 -4.5979257 8.938137 10.85246 18.495924 20.723612 7.704766 -12.106287 0.74158186 8.036442 -25.991833 13.591695 20.62611 0.93639266 10.004648 21.367973 -11.5107975 -7.841319 8.055471 12.020711 -6.35644 6.9969893 4.239677 24.859917 -2.3625531 -12.127637 2.1940746 2.2241702 9.782408 19.36912 -27.987852 -9.099632 18.751295 -15.16411 1.9211525 4.561508 -1.4900811 -13.414859 6.9831853 -8.670446 4.4407306 9.492329 18.617306 25.872116 -1.769164 -17.141914 4.303917 -9.800424 -14.490254 13.303075 2.9631906 11.241238 15.953331 -8.112567 12.304406 5.540576 17.6074 -3.4564166 1.1504456 -6.1964245 -2.1678588 25.268562 11.552464 -23.650978 -25.904955 2.2293832 2.8490531 -9.375498 3.844925 13.7824955 8.681433 -3.6790931 0.926754 10.273845 17.45418 5.1242003 22.966057 -6.063474 -2.753726 0.11211717 2.670716 2.1898882 11.982822 9.94344 2.7048166 -9.559742 -1.5133669 6.8171673 6.833161 3.4644055 -14.066368 1.3755116 -0.3301363 1.733211 0.56068593 -6.1273437 -1.8619659 8.917666 -15.797204 -0.22542536 -0.30686337 -11.706379 -3.3475227 14.637606 -6.8460956 -6.024886 10.390732 -8.763489 8.63628 -32.063854 4.4530478 -10.162784 1.3652061 -12.200463 15.281144 -0.14841948 2.6449487 -9.929418 -8.292995 3.747311 -0.6220561 18.787186 0.89060366 -8.613101 0.8966961 -2.6751137 -5.512393 7.315313 -5.654117 7.747308 7.8791575 2.4411356 -6.0729084 -8.406048 14.043046 11.126043 -0.84486425 -1.2275851 5.0148954 2.6961136 -7.719393 11.328504 -11.471503 -12.303829 -6.64977 3.463224 -9.966749 -1.9038576 -7.0239134 10.602564 0.7136382 3.5868487 -9.748933 14.907697 -6.3003545 -8.551734 -8.15985 0.6107588 3.3345022 2.9558644 19.529715 -6.4819922 -5.4069476 13.278482 -7.5719943 -10.428384 0.4515638 -4.6101108 -1.3189735 17.3359 7.7231455 0.9698447 -0.6170578 12.644357 10.690917 15.475404 4.748351 11.359293 -2.6296778 4.6597805 -13.924216 8.511591 0.010288388 7.2517266 8.4892235	N-tricosanoyl-14-methylhexadecasphingosine is a ceramide obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d40:1). It derives from a 14-methylhexadecasphingosine and a tricosanoic acid.
31242	-0.39136022 1.6497314 -0.7091255 -1.8841958 1.5421491 -2.743995 -2.7764988 1.4630895 -3.1932235 1.1720062 2.6049235 -3.2223175 1.6905907 3.5194812 1.8630023 -1.0743862 0.9413722 0.6890073 -3.5409586 1.3136635 -1.9780545 -1.4235046 0.46756595 -3.4337602 1.026217 -0.21595536 -0.3093321 2.906454 -1.7591096 -1.3904469 -0.3553912 -1.1159751 0.5221524 1.0766991 -0.29855078 1.81413 0.98062426 1.0294396 0.12828454 -0.046584368 -1.0202045 0.33837965 1.3957841 -2.2502015 -1.0425497 -1.2884258 3.3064764 -1.4029479 0.28705484 2.5012684 2.508494 0.74284863 1.1202079 1.7023019 -1.4518003 -0.3833756 -1.8197961 -2.8893087 -1.7649716 0.058531117 -1.5970446 -0.88592553 -0.47183272 1.1821554 0.53937644 0.43063664 -0.747503 -0.7373439 -1.0047295 1.6055851 0.24021253 -0.02269131 -0.21150246 0.8744996 -0.6992104 -1.1793729 -1.4900118 2.7496095 2.5030537 2.0914714 1.2340816 -1.0962117 0.4519766 -0.26294273 -0.52107215 -0.2872224 1.1975726 -1.1782384 3.6483123 -1.3949468 -0.11385369 -2.1243858 -0.17048436 -0.21587902 0.9013355 0.81732064 0.0799609 0.5796962 -2.810051 0.10706237 -0.7338152 -1.9590365 -2.890368 -1.027793 1.8151643 1.2579918 0.33535844 -1.8667241 0.51597136 0.5233115 -1.8387895 -1.9085399 -2.2559469 -1.2569339 2.616187 -1.5703073 2.5698745 0.15407187 0.37021616 2.4143076 0.83411443 0.023378711 -2.4865532 -0.59032124 3.7025452 -3.001746 1.2631733 3.0754085 0.8197209 0.82102656 2.8382404 0.24746914 -3.3393998 0.2692805 2.71676 1.9373596 -0.55244195 -1.4463291 1.7298083 1.7699282 -1.3343668 0.10409602 -0.5066858 1.4564313 4.368343 -3.3855112 -0.3079107 0.5448732 -3.0122712 1.5524207 3.7067025 -2.1444855 -5.472258 0.737786 -1.5905244 0.18797636 1.5710019 0.70421064 0.49117428 -3.1904268 -0.8411468 -0.08421625 -1.3379575 -1.673857 3.0704336 -0.8373 4.5017433 1.7357265 -1.3604633 -1.5891926 0.19646242 0.7335737 2.666595 0.21507402 1.0178444 -1.3371146 2.2035322 0.013819823 -2.9732761 -0.048082158 3.3979485 -0.030727938 -2.9599216 -0.7132088 2.302613 -0.37318414 -2.8600695 1.0111464 -0.98194045 1.068385 2.8830717 -0.4530046 -0.5654291 -0.6040747 -2.1046703 -0.7084528 1.4326048 0.05575517 -0.23756997 -0.4416728 0.49076602 -4.772367 0.6239233 1.0288769 -0.1987591 -0.07218975 0.095785916 -0.4896805 2.7952948 1.6725539 -0.8405571 2.7341356 1.371084 -0.133322 1.8622721 0.76945806 -1.7661923 0.8492702 -0.43030733 -1.8493919 0.57302266 -3.807269 -3.0455592 -0.6833988 -3.735748 0.3810085 2.617119 -0.9855435 -0.33218095 -1.66131 1.2710384 3.3633492 0.8294479 -1.5780454 -0.9791603 0.7000161 -0.69025075 0.23012857 0.86192304 -0.48058474 0.09226456 -1.375199 -0.35871845 0.24096078 0.027922153 -1.5233794 1.4607962 -0.123499185 -1.6702791 1.4244556 0.6769137 2.7323477 0.5934174 -0.30296445 -1.4881583 -0.71317184 1.4370792 -1.6903875 -0.39366025 -3.1532855 0.113124624 -0.99148417 -3.3169246 1.009791 -2.5673742 -0.19674595 -0.4792394 0.20072006 0.96871996 2.3126678 0.9794696 -1.0560997 -0.046579897 3.2854588 3.6661987 -2.0794237 1.4379553 2.568445 1.2020216 -0.18337432 -2.81711 -3.4749358 -1.9480941 3.2423902 2.1381478 -1.1196502 2.5755394 -0.5138715 2.5253606 0.22174715 1.1222758 0.92093277 2.922345 -0.7911808 0.5965149 -2.1769753 1.350569 -0.50185543 0.31306714 1.6985258	4-ethylphenol is a member of the class of phenols carrying an ethyl substituent at position 4. It has a role as a fungal xenobiotic metabolite.
131150	6.220625 9.633727 4.4124904 -11.9963875 7.634222 -10.583649 -4.6706266 11.162154 -8.287936 6.232556 13.453622 -14.905557 2.9556556 -2.2090085 -2.6811142 -9.327968 -3.695689 10.204899 -20.65389 -0.10827286 -10.403934 -8.940104 -0.3457169 -21.177649 -7.9296436 13.955302 -1.0778011 17.398628 -11.675214 -12.824612 0.8886056 -10.222812 -3.360833 10.16545 13.78972 11.384462 -8.781255 28.912935 -2.987222 12.608933 -7.027359 -14.416299 -3.5559452 -7.249112 -20.859203 0.53372115 -1.0808606 4.3205557 -0.8413849 8.805498 16.37967 4.319075 12.300369 7.853164 12.456406 -14.784112 3.1218584 -3.814056 -2.476874 -7.441017 -2.675335 -20.390419 4.1959176 22.787489 9.900667 2.9750361 0.15809609 -4.1785336 9.537719 -4.303141 -1.47494 -0.92735195 -10.8057375 12.5887 -2.8935914 2.4782214 -7.356061 10.901579 2.7366152 5.8703117 -11.801279 -3.4451241 -0.6902181 11.249027 3.0352256 -0.4268003 9.912921 8.511328 23.716524 -10.188653 2.2281504 11.559545 11.981311 -2.9490402 -1.9350451 0.0037938654 8.566786 -1.5219547 12.522852 13.906049 11.476073 9.3907175 -7.7194686 -1.0015446 -20.664948 7.7583065 4.2096066 -2.874616 7.851574 20.810812 -10.887857 7.8446 -17.462036 -2.4724689 6.542822 4.9941597 -3.3737555 6.048572 11.235113 15.250979 23.393312 4.896906 -15.898327 -0.87137455 7.6421447 -33.61717 18.28283 23.320435 4.398384 15.36191 21.144943 -13.383038 -9.345776 9.612747 14.3985 -1.1471181 10.146122 6.2549076 26.93592 1.2780738 -12.982124 2.7622237 -0.58203137 8.337593 24.076889 -28.336956 -6.3806405 23.470596 -16.491695 3.126634 8.684287 1.3246908 -16.715305 3.858652 -10.885032 9.408554 11.231297 22.15359 30.128496 -2.3719711 -18.738564 6.6659026 -13.810859 -14.6941805 16.187187 -0.552427 12.207319 19.325188 -10.834411 15.079338 13.09043 20.117537 -1.7332313 3.1243043 -4.717156 -2.327104 30.717941 9.831805 -20.934483 -24.555231 2.9120831 3.8278577 -10.223777 -2.0342617 13.638296 8.401644 -6.2301936 3.6734724 8.304465 15.408388 7.8104916 27.148863 -4.0570273 -2.2006447 -1.6512225 0.3190924 2.0931344 13.567629 7.279115 3.4996426 -16.115862 -3.4188113 6.7025414 7.3972545 6.248749 -10.603409 1.887208 0.6664479 1.9428687 4.9231896 -9.738371 -3.4507158 7.716352 -15.911914 -2.7378151 0.77435404 -11.957533 -0.03574276 20.476847 -5.3349795 -6.8057957 10.976249 -11.236828 7.7829466 -33.23782 0.7959781 -10.342369 0.38923717 -9.799476 11.968183 3.859099 7.1026173 -10.9647875 -11.793843 4.0278583 2.1540327 23.623869 -0.51403165 -10.122995 1.6921802 -0.83406997 -3.5636804 7.424876 -7.0003843 7.8966136 4.8220534 4.45177 -3.275461 -5.2017517 12.902206 8.925821 1.1222206 -0.3894964 1.3370771 2.6677067 -3.6263657 9.954703 -14.895995 -11.913338 -8.939206 5.6629252 -10.977561 -0.23906079 -10.809862 16.058052 -1.0969588 0.28650087 -12.381431 13.883226 -6.840732 -10.435113 -5.310475 7.229138 3.9327843 5.7938623 22.009325 -7.446437 -12.110836 13.1446085 -7.657093 -6.0858135 -4.9582963 -8.586124 -3.8616776 16.116358 6.802494 6.1932926 -4.6417274 10.300397 7.362976 18.273893 6.551775 12.453103 -3.1174426 10.44757 -15.432123 4.968428 2.9809554 8.813836 11.864054	1-myristoyl-2-stearoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are myristoyl and stearoyl respectively. It is a phosphatidylcholine 32:0 and a tetradecanoate ester. It derives from an octadecanoic acid.
131708303	-8.017886 24.195665 4.4178925 -39.082912 6.180736 -44.01773 -19.019756 16.761774 -28.978699 8.619838 28.066938 -29.659664 6.8140354 1.0535884 6.6955748 -19.509287 0.5684458 0.07283224 -37.55184 21.848114 -36.688446 -18.306189 -9.923905 -35.244755 -6.152583 6.1035285 18.1871 22.446844 -18.073954 -29.840225 -3.6321068 -19.311554 3.2664266 18.551992 4.2969136 22.373304 6.374498 17.342115 0.20099962 32.449696 -15.296425 0.06095621 0.4000867 -10.761225 -36.598614 -12.101139 17.42465 3.6359115 -14.1504135 30.496805 33.024868 15.05498 5.6514907 19.090038 11.9116 -8.653433 10.481491 -4.492302 -13.698712 -5.9329987 -5.8015885 -7.8485003 22.340181 9.812052 -19.859713 20.474077 11.863555 5.871443 -4.039519 9.593355 -1.7650082 26.655407 -25.994778 5.087623 -17.094202 -1.1694486 -20.765556 3.8782222 11.29285 34.81392 -22.002413 -20.961397 -8.143308 17.362198 13.045859 -12.341647 10.075403 10.096934 30.947372 -0.21764593 -1.290453 -14.170199 -8.059734 16.951275 1.4032518 5.098095 0.1414591 -0.4284857 -36.227524 7.870188 2.3103724 4.0263176 -24.887178 -22.357912 14.499118 -12.413843 -5.475724 -9.411243 1.9929053 23.602661 -26.824347 -31.480225 -29.80191 2.6617599 20.882463 -17.395605 19.336432 20.477348 6.5860744 29.198786 12.648802 -7.5334535 -25.973034 -2.209858 37.219833 -38.152573 35.952446 47.838234 3.4524121 12.095491 49.813484 5.788125 -35.539562 29.285896 31.728815 -1.9361353 -19.538696 -22.562551 37.677296 6.1393824 -8.701127 -13.084707 11.019087 30.593498 52.566036 -47.01458 -1.8647497 14.979143 -37.23271 4.45603 33.062645 -14.989548 -36.53204 12.988016 -11.187851 -2.5897958 28.42448 9.724113 24.346869 -31.164696 -32.346207 -2.5916264 -18.863464 -30.868753 24.387512 -27.823273 57.310555 15.384724 -20.717049 -6.6355624 -14.594958 14.730844 20.233046 1.886135 6.0248394 -22.815212 48.470192 30.095907 -52.90699 -46.381386 43.594116 -7.7885056 -25.726357 13.809152 29.66697 11.362241 -22.429667 12.169149 6.6348786 19.968283 41.86155 14.9316435 4.9512143 -22.002684 -22.276909 0.43941182 19.012188 11.42513 2.2510831 -9.687322 -11.173801 -42.718494 10.689182 20.639837 -2.5414736 -8.109602 20.345497 9.623217 30.104378 22.659014 2.8670464 19.732048 9.457407 -1.4177021 18.188936 18.321207 -36.91607 8.889374 8.978447 -7.4240913 9.186719 -10.036731 -27.542774 2.2223659 -44.100822 7.7132454 9.363988 3.2820637 -20.214003 8.679916 3.0091817 25.160742 -21.915054 -15.19136 3.203875 8.509447 8.061793 0.48906296 0.44297862 6.140845 18.275972 -6.660707 -7.8014774 -6.810729 9.3186655 -19.737778 3.1706107 -5.929087 -25.025175 20.155056 28.176157 29.113892 5.8010993 10.740246 -24.470366 0.14200225 34.929657 -19.144583 10.815027 -17.472717 3.541278 -25.561758 -19.401487 7.932073 -10.525004 -1.5420424 6.7274885 21.367062 24.382975 -2.810252 -1.401295 -2.4605098 8.984244 33.19297 49.16658 -20.267427 5.078071 17.797771 -10.102576 -3.284479 -28.808474 -16.04718 -16.440155 30.031666 33.94924 -4.8369155 15.339135 5.146421 23.092188 -10.173861 38.808315 -1.3104283 29.222 -17.220379 -2.5259948 -26.42179 8.450651 1.5026498 16.639563 17.291323	Ala-Arg-Gly-Tyr-Ser-Ser-Phe-Ile-Tyr-Trp-Phe-Phe is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-isoleucine, L-tyrosine, L-trytophan, L-phenylalanine and L-phenylalanine joined in sequence by peptide linkages.
440071	5.6027875 5.8698487 -1.7326069 -4.5679607 -1.7879877 -12.3480015 -5.4336004 2.4543388 1.3907636 11.429746 10.817803 -9.877203 -3.5128841 9.039505 4.4967575 -3.9992156 8.076653 -4.1071606 -14.323635 10.716138 -14.618002 -10.960879 -10.700037 -6.3577623 -10.500381 3.5650177 3.7342396 18.786964 -6.7950044 -7.532514 -1.2571548 2.3216763 -3.4376924 12.043952 12.35658 3.0922465 -3.695907 10.228895 -7.1144037 1.1840305 -7.5967474 0.39176255 13.448137 3.3830779 -7.1757874 -2.313442 6.5127816 -2.7476115 -4.7925243 11.630535 6.3732414 -0.610812 9.900571 1.1598392 2.6235602 8.166253 -1.2587723 9.148616 -3.022178 -3.2655075 8.396261 -8.478146 -0.8026953 11.689779 -8.014383 -1.3430337 3.8857894 3.8278525 5.622492 -3.485433 -4.0730395 2.0074117 -5.306093 0.29264158 2.2844584 -9.294558 -6.500595 13.72203 7.1809087 8.99069 -3.5541608 -4.9209375 -2.6608245 10.516032 3.8211553 -9.575333 1.2768848 -1.562089 16.870401 -5.28621 5.298857 -1.6178093 -6.1339855 5.8082542 -2.2191482 5.344455 3.3297248 -2.290294 -4.8641562 1.7516178 -2.9317498 -5.5913916 -12.974103 2.885573 5.3864827 5.2266636 -12.019821 -10.2887125 -5.21914 11.547399 -18.333025 3.0757542 6.010791 -1.3976474 7.7850013 -6.227074 -0.16829827 2.7541203 3.219073 15.761845 8.111171 4.1166267 -8.287227 -7.272748 9.970812 -13.750486 15.648768 3.9588292 -5.4188633 11.082112 8.727487 -1.1353106 -9.522259 6.687112 7.9276834 -0.0726725 10.439484 2.1236825 12.510533 7.86532 -10.373501 0.9686129 2.5400224 5.665559 7.174929 -6.895454 -9.842981 10.785788 -6.570991 0.559007 0.1707925 -5.558572 -1.4365884 0.12542515 4.260062 -1.251544 8.996187 5.1553855 11.106965 -3.0491176 -10.937909 1.0391234 -11.875148 -2.9527578 -10.092561 -5.1007953 12.575019 2.3896801 -9.290624 -2.8994133 1.9527808 5.766876 3.3260002 1.7894539 -4.0626945 -1.7547994 6.802133 15.171965 -6.758146 -2.7822561 -1.6891288 12.639351 -8.326795 2.8307137 8.3722725 5.1840615 0.98353857 -1.1917156 5.4136066 5.845747 11.062407 12.903024 7.449399 -4.7988796 1.5943415 0.61575097 9.905872 3.5690053 2.3169267 2.7531302 0.42419705 -4.08899 12.105638 12.0873375 6.000221 7.5970497 2.6168702 2.5823336 2.8009987 11.416534 -2.7308588 -2.95984 -7.697979 -6.7928333 3.6635127 4.1198153 -0.38121563 -7.8122554 -3.2818086 -0.59056365 2.2433002 -3.8391263 -8.689055 3.0171258 -0.61335105 -10.207129 -5.7650566 6.2858953 0.04923892 10.040836 -2.0387795 2.2115972 2.5843215 0.05134952 3.166339 4.237882 8.939868 1.9854778 -4.1951623 -8.323494 -5.052898 -2.3483977 -3.2969637 2.3135433 -6.3870206 0.6280832 3.3795204 1.3555524 -6.060446 -5.164578 5.544119 3.330653 0.3962962 3.4655762 -4.2228575 7.079085 8.285704 -7.5987554 -0.15126857 1.2823513 -4.222411 -1.1057807 -2.871853 1.1924493 -3.9650366 -6.9786816 2.7190356 -0.5095699 8.259906 0.42596978 -3.6019192 -3.9736938 -3.178345 10.111045 15.213091 -1.0993211 -2.4151838 -6.4936175 1.666476 -9.923969 -12.26901 -4.74688 0.19110015 3.5482512 9.007516 -12.122989 -8.804771 -2.752952 16.661812 4.9158006 10.172954 -5.670103 17.355173 -2.0702078 -4.051022 -14.949925 0.46460348 -2.345059 7.3255715 7.0289207	Taurolithocholic acid sulfate is the steroid sulfate of taurolithocholic acid. It has a role as a human metabolite. It derives from a taurolithocholic acid. It is a conjugate acid of a taurolithocholic acid sulfate(2-).
4282864	-3.8785577 7.311791 -16.03685 -4.0335107 2.7041926 -24.358122 -19.831583 9.395498 -4.501689 13.413974 22.66537 -28.305773 -2.4568288 24.472271 18.703999 -7.374751 9.062652 -3.9902973 -38.674282 11.025266 -16.80334 -9.163813 3.5826309 -11.293031 5.415347 -5.984266 -2.157435 17.417696 -17.878138 -12.947923 -9.996889 -0.54499763 6.163512 15.391747 -3.7136946 14.4053 -5.538163 9.353625 2.63514 -2.8469608 -4.2650204 4.2079663 -0.86206996 -6.5417423 -4.9510603 -1.6516328 27.277088 -16.981964 -8.281466 15.722709 13.4547825 3.1316814 12.76733 14.158453 -3.406199 6.120462 -21.63987 -9.162241 -15.19872 -8.31625 7.5840993 -1.3516877 -3.0740392 -5.7006445 -12.219194 4.9409566 4.5388675 12.779503 -4.0180745 10.816641 11.858692 -6.9319496 -5.719214 -0.68937975 -9.478947 -11.448448 -17.692146 18.404072 32.039295 29.86795 8.390806 -17.16983 -6.9963207 6.841326 -5.8818364 -1.1975067 -6.7965684 3.588994 20.131742 -4.616017 -2.5433033 -13.445341 -13.321393 2.675569 2.4847276 8.61837 18.232664 -8.238042 -14.216833 8.921826 -14.324134 -9.213843 -21.62175 2.4804115 13.820647 -2.929175 0.3862604 -16.712996 9.70729 0.56087255 -30.311207 3.1400023 -5.5581055 -9.749234 20.818607 -1.9126818 11.191355 -0.56510603 -2.0941255 25.744593 14.343015 -8.280685 -17.379616 -16.351297 21.671446 -8.2155695 16.577995 9.816872 -0.31889504 12.239556 11.836311 -1.4438307 -11.928464 6.5788803 11.168256 0.85109454 3.2266235 -19.352524 5.375863 18.186445 -14.646939 -7.740146 -3.0904534 3.9578145 32.210648 -5.9548745 -11.137247 10.238896 -15.419527 -2.8970912 26.252678 -18.104069 -21.298548 -6.4998803 -6.6923347 4.0769587 12.009864 1.4638913 -1.918373 -9.56291 -0.15605873 -1.0467018 -16.150473 1.1214223 21.205912 -12.865432 22.40457 7.9740553 -9.871315 -12.890717 7.0074363 3.061679 20.522554 -4.5733294 6.198941 0.9421467 20.566162 8.283927 -8.9467745 -1.4684418 14.346617 9.2176695 -12.216777 -11.421323 8.906296 4.429644 -15.351247 11.573343 2.3526058 1.9499804 24.352554 4.4641743 6.04225 3.2302432 -21.606888 -10.033133 7.9713383 -2.4646971 -6.4536552 -11.442392 -2.7825797 -36.777493 12.099754 10.639566 6.1589117 9.312146 -0.29537776 -4.6036396 23.982903 14.127443 -17.295767 24.605639 0.53500503 12.20353 11.396718 4.0762215 0.6084137 10.152 -8.994688 -11.076693 -3.5253406 -27.380808 -16.755472 -4.745322 -13.502173 -7.5297146 24.277088 -9.154721 11.493366 -11.996334 10.507781 32.832035 1.1235613 -0.338807 -9.005867 4.127834 -3.5752637 -1.2640609 1.9308503 -5.030495 6.5432854 -21.916443 -8.277819 4.758216 -6.003016 -3.3164902 22.15188 -4.1091895 -4.104458 9.321826 -2.3364146 17.474958 14.794795 -0.8662668 -18.736353 0.91139257 5.1789193 -12.802124 8.53008 -17.242556 6.463084 -13.812987 -6.589695 14.16649 -17.785948 -3.633901 -6.1446514 10.937612 -1.9140589 19.125345 8.045331 -5.868342 1.8409913 34.64198 29.028782 -14.024707 14.680922 11.990987 10.359946 -4.775565 -22.634668 -24.0998 -15.423677 19.034182 24.435865 -20.97955 21.898531 -1.5150707 16.741415 0.65297264 12.124915 -4.8511105 21.428164 -8.539448 3.1246393 -10.790291 0.69734573 9.3140545 10.635961 8.581591	Evans blue(4-) is an organosulfonate oxoanion obtained by deprotonation of the four sulfo groups of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid). It is a conjugate base of an Evans blue free acid.
6912404	6.398955 18.40738 7.0282574 -15.816233 9.474271 -27.186005 -3.0201187 16.24494 -3.6091473 13.37886 18.071434 -23.862122 -1.7854574 -0.6873796 -0.016126081 -12.436305 3.4177217 6.3057523 -43.099228 13.559058 -20.893164 -25.494602 -12.324214 -35.33336 -16.916058 19.670927 3.6483142 28.704504 -14.701704 -19.646965 3.319524 -11.976014 0.008004397 22.93473 31.712101 15.619259 -13.359457 44.808987 -5.220944 14.843378 -14.931239 -14.4001255 -4.8618426 -8.004385 -28.917587 -2.5800521 -3.9243515 7.706301 -2.3149333 29.924845 26.69482 4.7760763 23.566284 16.527536 25.953468 -17.246138 1.1476358 2.674751 -5.689413 -13.249342 0.47897756 -32.49462 6.504949 40.93499 10.505543 2.8196437 2.4086924 -2.8852658 13.011603 -8.272873 -0.6186456 0.4827793 -26.151375 20.455164 -4.1754694 -0.32538086 -21.86896 26.23265 2.375072 8.531474 -25.840193 -11.538808 -2.860714 18.112293 8.269313 -4.3056474 15.56186 10.002488 41.372875 -18.699522 2.1279728 16.601313 16.697712 1.4755006 -3.7349765 -4.70165 16.279778 -3.5483358 17.222748 14.262102 23.288715 13.455986 -25.11251 -4.844677 -15.168407 14.1863785 4.7926745 -2.9644935 10.985351 33.770573 -21.725601 13.79824 -22.69715 -2.545474 15.58202 -6.6693306 -7.484119 12.894608 23.136223 26.727566 37.109016 11.48823 -29.348162 -3.3846097 17.547981 -54.387897 36.10423 32.82739 -7.384666 26.549574 31.354235 -12.798813 -23.102669 30.480602 36.52792 -2.3372817 17.959707 5.332314 47.04041 13.419796 -19.359417 4.023405 -0.6715092 16.699171 45.78986 -46.378284 -16.639442 43.3032 -30.900843 7.2814865 16.960245 4.283117 -26.863316 9.342371 -14.575266 16.464651 31.156294 36.20721 54.80247 -8.734168 -42.1468 5.8726335 -27.669872 -17.02528 25.90222 -3.4696014 39.79906 30.31255 -26.278751 16.631718 21.24636 33.581234 6.193857 0.1728584 -8.697357 -4.3339725 48.410294 23.370802 -29.029274 -32.62961 -3.9344058 6.864166 -19.63516 2.9293578 23.479376 10.125706 -3.8201902 -4.728552 13.839169 18.510424 11.7476425 35.814556 -0.8755924 0.5359217 -0.38417205 9.309175 6.037317 15.643107 10.669422 5.341482 -21.22337 -6.2569227 16.50829 21.554588 10.431519 -16.87097 -0.81795365 2.6189008 0.29059976 13.185958 -9.428568 -7.0008745 6.298009 -25.534346 -2.5242858 6.280669 -20.427425 -4.0329404 26.930414 -11.960963 -12.27683 14.489443 -14.775422 20.195873 -47.17426 -3.7242582 -20.931393 4.3862867 -12.991568 18.549408 1.1914209 9.337546 -13.325296 -13.35588 -0.2327461 3.0019617 37.533604 -3.1650085 -23.601452 -4.56229 -1.9714473 -4.4824486 9.7604 -9.645628 17.456078 6.450891 5.381261 -14.935492 -10.076344 14.402752 16.339289 -0.016174495 -4.178653 7.779923 6.2195883 0.8949888 14.226601 -31.63765 -20.923923 -7.6631336 -1.575165 -19.475716 -2.487546 -12.85172 21.327787 -5.2701807 7.4885645 -10.91007 23.95343 -12.091698 -11.528975 -7.172473 10.242309 -0.65557843 17.545355 35.72697 -13.418779 -20.809181 22.820377 -3.4250653 -9.779356 -6.441274 -10.367548 -3.3250499 28.362934 -0.01658386 4.5337453 -8.253816 22.581327 10.738635 24.3934 -3.0834477 28.69448 -4.438457 14.042817 -30.543459 5.937027 0.21352677 15.334881 19.863764	Eritoran is a lipid A derivative used for the treatment of severe sepsis. It is a conjugate acid of an eritoran(4-).
444008	5.598614 6.465925 -3.6226864 -0.44741124 -4.6196246 -3.6023037 -8.423319 -3.1898966 0.64449596 7.8313746 4.859882 -4.1103544 -0.5255554 11.852216 0.7592343 1.4187096 10.796058 0.47258225 -7.6886845 4.8681474 -3.9887452 -5.2734985 -9.370742 -0.7154584 -6.2889967 2.2783625 -1.1800793 13.480914 -1.4308232 -5.7046123 1.0071992 1.1426795 -1.1886805 5.550949 10.152039 -2.264326 -1.5826325 5.771073 -5.7052364 -1.0514891 -6.2738895 0.7956015 11.815746 -1.4352953 -1.000762 -4.8893967 2.9561615 -2.9038947 -4.0588713 2.3763108 5.3169417 -4.3368654 3.8583093 -0.8807278 -0.255299 7.0714545 -0.94847715 5.4572372 -1.3607858 0.60161424 3.190655 -4.9280086 -5.300539 9.739005 -1.175081 -1.9994081 1.6705552 3.4937382 1.6204108 -2.6627846 -3.0897245 3.2436166 -3.179773 -1.6109788 5.0155663 -3.9791288 -1.8403028 9.56572 5.286561 5.5767775 -1.8964517 -1.8332053 -0.4609342 10.121168 0.64625955 -7.3844914 4.7010646 -4.2368784 13.336176 -6.637601 3.6316733 -2.7337198 -4.4905562 0.5361529 -5.028211 5.9965844 -2.6998334 0.49485573 -3.4435928 -0.5489998 2.3634155 -9.362735 -8.425701 0.7571213 6.036958 4.124439 -5.379747 -6.920113 -6.3362155 8.480182 -6.465066 1.8353288 4.288292 -2.7210524 8.4133625 -4.955998 -0.74241906 -0.71745956 4.974952 6.9076915 1.2053316 2.51997 -3.7671523 -1.8775508 8.081644 -9.883728 9.590804 3.806697 -2.7199216 8.544797 2.6161087 0.14306441 -8.908091 0.7944317 9.927702 2.5295577 5.9607186 4.0983295 6.354539 6.6420197 -5.1388264 0.8471077 2.7029996 3.939418 -1.974177 -1.5734625 -7.1244082 5.059914 -3.4763198 -0.13850234 -3.6317327 -2.7253418 -5.414818 1.9064993 3.3759437 -2.822024 3.986023 3.611495 3.5450664 -1.8578964 -4.3339252 2.7006938 -6.778978 -2.7527783 -10.554097 -2.7012713 6.9279594 1.8387372 -2.7165341 -2.5107675 -2.4745812 2.882067 1.5268574 -0.39633173 -2.8879545 -3.264017 -1.024356 5.874846 -2.3917875 4.1678658 -2.3589554 4.7285333 -6.563731 -1.8544886 4.336272 -0.9374852 -2.6559658 1.7640623 1.3036002 2.459867 7.490785 4.952672 4.7097683 -4.9971585 1.5144689 2.094836 7.068057 -0.2711249 3.739822 3.204752 4.229646 -0.21243517 5.0035095 5.3043294 6.4301434 5.270359 2.4954996 -1.7716148 0.987764 4.19997 1.1620125 -0.26296747 -2.5691242 -5.3204393 3.8176017 2.5164628 1.9951288 -3.0870655 -1.0111042 2.702204 4.823922 -6.6481533 -1.9145925 -0.5737572 -0.8976488 -6.6959643 -1.805619 -2.07846 -0.4409263 3.497401 0.28226143 -1.2774988 6.4242973 -0.55424577 1.680696 3.3923802 1.394511 2.1172183 -1.384197 -7.8221474 -3.8870804 -5.0949674 -6.189665 2.0840206 -6.4738235 -1.9284594 1.3643616 4.9337225 -0.90595186 -5.401483 3.2494254 2.0719438 -0.38179564 4.0646315 -0.31184506 5.238382 5.4693565 -3.688448 1.2259718 0.8040213 -6.0175924 2.0762863 -4.7612796 -1.166053 -7.3748136 -5.428482 1.2198741 -2.4871228 4.306431 -0.23584968 -1.0052297 -2.548074 -3.8925755 10.417473 7.2214875 -3.2306066 -1.94882 1.4433465 -4.8600125 -7.4559593 -11.75472 -5.9546027 -2.484049 2.1662157 0.36249548 -7.535242 -10.477438 -1.7847139 9.759747 4.67094 1.2378517 -1.1665944 12.332276 0.9289895 -2.982774 -9.654489 2.280573 -2.7879283 1.5312467 5.3218036	Tibolone is estran-3-one with a double bond between positions 5 and 10, and bearing both an ethynyl group and a hydroxy group at position 17 (R-configuration). A synthetic steroid hormone drug which acts as an agonist at all five type I steroid hormone receptors, it is used in the prevention of postmenopausal osteoporosis and for treatment of endometriosis. It has a role as a hormone agonist and a bone density conservation agent. It is a 17beta-hydroxy steroid and a terminal acetylenic compound.
3041745	-1.0181756 2.8492405 0.8872125 -5.0495825 2.7155066 -4.6994724 -3.594702 3.334103 -4.2595506 2.9045987 6.2425356 -7.2593393 2.5383484 2.4815118 2.6520116 -2.6435049 1.2579684 1.9937308 -8.662155 2.8167503 -4.901088 -4.5075617 0.9118421 -10.003661 0.10899024 3.539792 1.105433 7.0469346 -4.142877 -4.464693 0.4930138 -3.7553625 1.5914569 4.84203 1.6874264 5.203866 -1.3766122 7.6900797 -0.35093826 4.2060156 -2.7908914 -2.6927078 0.17200586 -3.900002 -3.818941 -2.7289436 2.902537 -1.3814058 0.28013462 5.9809313 5.7493086 1.5669938 4.3798614 4.573162 1.5563934 -2.2934065 -0.2598603 -2.7370472 -1.1321179 -2.2002587 -2.5640352 -4.730813 -0.020423084 6.1753206 2.464202 -1.0963681 0.09022831 -0.78322166 0.59951234 1.8472977 0.3655893 -0.92324305 -2.7824929 3.5483072 -1.7662858 -1.5005335 -3.237129 5.371734 3.5547304 3.8542986 -2.7906985 -3.9314847 -0.6034214 2.9664981 2.2779562 -0.98721206 -0.05828026 -0.22398011 9.195147 -3.8574157 0.07487987 1.0822861 2.3060455 1.057665 2.2836456 0.64848983 1.8747371 -0.1601053 -0.1026604 2.5970678 1.9835219 -0.70187885 -5.12674 -1.4675705 -1.1352513 3.0416138 0.7632286 -3.0594242 2.111335 5.3961797 -4.959559 0.26618218 -6.2344995 -1.2990696 3.9108715 -1.982457 1.7795346 1.8000474 1.8916647 5.951588 6.331031 0.93303293 -5.076526 -1.0335165 5.140566 -9.492308 5.390421 6.6622877 -0.30750287 4.5615144 7.2709923 -1.9793137 -5.7061996 3.3217144 6.2083426 1.1681093 0.18499452 -0.2888314 8.491454 2.7553356 -4.2059536 -0.19401571 -0.9978521 4.136134 8.915386 -10.400447 -2.6117127 4.588637 -6.306416 2.7367105 5.4912653 -2.0055015 -7.7527385 3.0376089 -4.3533425 2.6613696 6.120809 4.4402804 6.881257 -4.4797373 -7.0177464 0.14506753 -4.07297 -4.784638 7.8873544 -2.2360535 7.5887365 6.3013 -4.437389 1.1435969 1.6945055 4.541054 2.5090032 0.39454105 0.8268978 -1.561973 7.9109545 3.782235 -8.780856 -5.9117846 4.9725003 -0.21428978 -5.110092 0.08375572 6.138172 1.4129987 -3.8317802 1.6486305 1.184177 4.540757 3.4150183 4.2991343 -0.40603393 -0.76900864 -3.2122471 0.5570311 1.8800542 2.0970345 2.1830778 -0.6604094 -2.594186 -4.760203 2.7759016 3.5924702 -0.9012202 -3.183218 0.13121438 0.43910912 2.3710384 2.9942005 -2.8341112 2.240995 3.2792175 -4.257736 2.7746842 0.6589243 -5.731733 0.84586215 3.1304855 -2.6224484 0.8695371 -0.037724823 -5.3877697 2.4106283 -10.431093 0.8676416 1.6455121 0.09494618 -3.1760974 -0.016161032 0.9684216 5.070556 -3.2510295 -4.4826493 -0.5806227 1.4348277 3.2982178 0.5024514 -1.0999599 0.43384942 1.0233455 -2.2002435 0.70814097 -0.89955246 2.0638287 -0.53430986 3.0278006 -1.9358156 -3.3122401 3.8799756 3.876612 2.509746 1.4190984 0.445721 -2.5225604 -2.0061746 4.0640516 -5.121209 -2.035986 -5.150862 0.49598324 -5.809868 -3.6412628 -0.17322683 -0.5509289 -0.20429082 -0.055751443 -0.91136944 4.3274183 0.81811714 -1.0966095 -2.8193176 1.9625549 5.8546805 5.292893 0.11249454 -0.35547274 1.2136122 3.6785567 -1.6987463 -6.8095975 -3.4604514 -4.413802 2.5236244 7.449595 -0.33727807 3.944698 0.08040978 5.8996015 0.88781464 6.333019 0.9656329 5.7358723 -0.8939504 2.2231772 -5.7642407 3.4693682 -0.30155843 3.2046752 5.0101185	N-octylhomovanillamide is a monocarboxylic acid amide that is the N-octyl amide of homovanillic acid. It has a role as a protective agent. It is a monocarboxylic acid amide and a member of guaiacols. It derives from a homovanillic acid.
11902892	6.3405433 4.659306 0.1311897 -3.208542 -3.6033638 -6.5526667 -3.5636332 0.13736926 -1.0008017 3.157015 3.6143515 -3.1141493 -1.3964038 0.07431209 -1.2026134 1.1049618 5.355146 0.9302063 -0.11013627 5.466935 -4.331446 -1.2432666 -6.211105 -4.951286 -3.6899905 1.6924133 2.4300287 5.545445 -1.0568447 -1.01486 0.17074317 0.7038299 1.0361273 4.903763 6.029498 -1.5019139 0.44993737 1.2804816 -0.1156117 2.6224537 -5.4324327 0.5626635 4.5795484 3.380087 0.42372894 0.99894404 1.3680811 -1.9911169 -2.3347633 0.8920135 4.068495 -2.093148 0.7726339 0.20347315 2.1545641 2.6130395 0.7221172 2.5176857 -3.470633 0.70402354 2.5379193 -1.7772926 -2.1534874 4.508272 -2.3902645 -0.59347665 -0.6548954 2.462203 0.41419184 -1.2201145 0.14977932 4.446127 -3.8762498 -1.9311857 -0.49299556 -4.4566 -4.427325 2.9788404 2.763846 2.363516 -3.976616 -4.7423077 -1.8720237 5.741505 2.612959 -5.5932655 0.8032345 0.15345314 5.9403515 -2.8185818 0.91141665 -0.22096077 -3.1385655 4.2464213 -4.1114464 3.0282645 -1.4503099 -2.4995682 -2.3125286 -1.910132 4.0497203 -5.81645 -6.2387667 -1.3529317 4.275206 0.09125761 -5.124144 -3.532032 -4.0999613 6.480918 -1.691783 0.54273915 2.503631 1.421555 6.714275 -7.018669 0.45482937 1.6078354 5.0046005 3.0586247 1.5366232 -0.5090333 -2.7221785 -1.4410677 3.774465 -5.4518394 7.8103027 2.6311429 -1.3952216 2.2207627 1.4950564 2.0255868 -7.617849 5.5153275 7.02018 1.5603187 5.0275207 1.5376536 5.5570683 3.5600674 -0.92367315 -1.523355 2.6696703 3.6279643 3.1269307 -2.1059008 -3.404964 7.172622 -0.97834843 2.2090738 -0.7083092 2.3013203 -1.3692913 -2.8609893 0.6690582 -1.185078 5.48433 1.8280468 3.188174 -1.6528474 -8.176954 -0.77842665 -5.8789473 -1.2463043 -4.3908515 -6.3129544 9.226391 2.9928982 -4.2388635 -1.6468486 -3.5969353 -0.4574955 3.5987656 0.4002434 -0.27228594 -0.90581936 -0.041354552 7.4803343 -1.7812015 1.0102618 1.3998017 1.4073322 -3.9399137 1.2626884 1.7714944 -2.9689639 0.26613313 -1.2492388 -0.17378256 2.651235 6.2266693 2.9351351 3.2613873 -1.4551404 -3.7217085 3.1547348 3.1388676 -0.76772773 1.214459 1.7848581 2.304086 -0.34382346 2.3801432 4.4690623 0.982393 1.4487221 2.7645218 2.5639865 -0.769672 6.4084325 2.1623206 -1.2330368 -1.3159868 0.651467 3.6544337 2.2897253 -1.4969112 -5.793075 -2.2411127 0.5535014 5.2292833 -2.8433108 -1.9370687 -0.8555039 -2.3144705 -3.514165 -1.2963452 -0.9592396 -3.3335774 1.9607697 -1.7039725 -0.7258545 -0.23928916 0.6374573 2.2128994 3.3537436 1.7526042 0.9067488 -0.43335715 -0.65062517 0.4428441 -3.9112844 -4.5347786 1.0199065 -2.8823352 -2.7118118 1.0905268 3.4515598 -3.3068385 -1.3171247 5.5197477 3.1246219 0.12626408 1.2563748 -0.3898287 4.0936327 3.8341885 -6.316473 1.1763034 -0.93897384 -3.8637733 -1.0271995 -1.7090178 -0.8191789 -4.7714033 -1.8153721 -0.28758386 0.6838616 5.412686 1.1606759 -1.0765314 0.8468467 1.6418262 4.1682057 5.4798865 -2.513381 -0.46669447 -4.3112483 -6.0912547 -2.175311 -3.9892502 -1.9373863 -2.052254 -2.2207224 0.79476136 -5.271394 -2.5404966 -1.760854 3.2137964 -0.6257446 4.0896096 -3.0087566 6.2306647 -0.29619676 -1.6159347 -6.831901 0.07254627 -2.780275 3.3245578 2.6048453	Pro-Hyp zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Hyp. Major species at pH 7.3. It has a role as a human metabolite and a biomarker. It is a tautomer of a Pro-Hyp.
25164048	-0.61921173 9.75396 -4.0049777 -2.4739387 3.7159297 -8.611293 -13.254512 2.7866807 -9.130568 3.7807496 9.375471 -7.073343 1.8848438 13.789438 7.28993 -4.067272 4.156926 2.6134565 -10.696067 6.1327815 -5.442075 0.48771766 0.1334765 -6.491323 0.8388928 -1.1397513 -3.5120487 8.278642 -1.3655199 -9.6183 -4.255827 -3.1346407 4.5814857 2.2902062 -0.29727608 5.290596 5.8888893 2.6186595 -0.5925934 -1.1328763 -4.878464 1.0354167 6.2898808 -4.878046 -4.3488164 -1.1453673 11.934327 -7.1840887 -0.3565558 -3.6665547 8.361444 -0.5849602 6.0009274 2.3076963 -6.3616333 -1.1729318 -6.981692 -7.6415634 -8.439825 -1.363675 0.9042298 2.290716 -2.0594952 2.9551544 -1.3939058 4.691455 -4.3732305 0.16107634 -5.2700605 1.8663316 0.7066021 4.441563 -2.1079576 -1.5130379 -2.1954696 -1.9266223 -5.7619185 9.689849 9.825822 10.446672 8.551219 -4.184552 2.39345 2.7446103 -5.237052 -0.26353747 2.2159233 -5.2704625 10.390332 -2.4909706 -2.260278 -11.245623 1.4673455 0.19978474 -0.16683811 4.6857276 -3.0755403 1.0389117 -11.551957 1.3149674 -3.4128456 -6.8188086 -5.802886 -1.3068405 2.4218085 2.5856547 3.1860836 -6.1015086 3.2647936 3.236154 -2.0170257 -6.010639 -9.11016 -8.510113 7.4051423 -2.8413892 4.570443 2.6768894 -0.65743387 9.271988 3.5664196 -5.523633 -5.3546147 1.6621433 13.2354765 -12.21551 6.5576596 6.6742845 3.087662 2.6484451 6.6614203 -3.2754612 -11.338523 2.1087432 9.234191 5.5849566 -3.6934688 -10.650994 -2.137225 6.1595936 -2.806163 3.6203442 4.3128595 3.5250595 14.95124 -5.9005017 -3.7626812 3.082211 -7.6416025 1.2879715 14.960915 -11.581611 -17.188581 2.3719745 -4.0281386 -2.723902 0.6929099 -1.0098608 1.2480717 -11.501893 2.7946281 0.049695745 -8.689883 -2.9216175 6.4526525 -2.800079 14.99852 6.31372 -2.2926238 -4.4749484 -1.6352173 -1.7074916 10.044365 -0.33357728 7.7588663 -5.0860004 5.7755494 -3.5403743 -9.289223 1.9387718 11.946441 0.3097786 -7.302529 -7.8890934 5.3565583 -1.0675808 -14.974134 6.3600025 -5.7090783 -1.8929586 15.588461 -3.0482771 -1.1993635 -3.7334163 -6.3473697 -3.2166977 4.9570155 -2.0760086 -1.6200577 -0.01632566 7.394543 -15.30481 2.0716805 -0.054189965 3.351011 2.8568375 1.4965794 -8.472995 9.668269 1.2490201 -1.4832835 13.080411 5.1561074 4.96155 8.33804 1.9671712 -1.8321667 4.1446047 -3.5683386 -4.2914467 7.1341133 -14.181179 -7.701658 -9.085821 -9.489535 0.17561239 8.600644 -8.274355 5.0260425 -5.604922 6.875294 13.400962 7.3376837 -1.8528557 -3.0956533 -2.4439108 -6.2599382 0.471697 -0.17921175 -0.79050386 0.6260022 -12.448759 -7.072486 1.5652215 -3.814138 -1.1259153 6.9906635 0.7311014 -8.359275 4.111949 2.5164242 13.437596 8.927052 -3.835649 -5.812845 -1.1285685 6.4154077 -1.832554 -1.7337819 -13.906953 0.25427306 -3.8647501 -10.716176 3.9372149 -9.703971 -2.422997 -3.6126468 3.010989 1.8021513 7.9639053 3.3472686 -4.744489 4.1096797 15.147322 12.117702 -7.256688 4.8738675 12.138904 -2.7153656 -4.4175005 -11.516986 -9.045235 -8.740528 10.857803 3.6126149 -1.0897692 7.9256983 -1.4634937 4.3069334 -0.3302786 2.005474 5.6085954 7.229562 -4.5397787 7.1778045 -2.528016 1.3769759 6.025475 1.2349802 3.0891423	FUN-1 is halogenated cyanine compound that binds nucleic acids. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye.
86289776	1.1143707 3.2439082 0.70109236 -3.5334623 0.38218662 -7.078416 -0.9636991 2.7905092 1.4631097 2.9757216 1.1717162 -4.359091 -3.0313282 1.9334202 0.51674706 -0.9541623 2.4669719 0.1859819 -12.41243 3.6762278 -4.642878 -8.045846 -3.4791143 -7.72397 -4.501766 4.306456 0.5032858 7.1197457 -2.2314088 -4.261911 0.6703653 -2.4582944 1.0166357 5.9538703 8.798617 3.2744164 -3.8309011 10.47338 -1.9957836 3.0653303 -5.9489484 -2.080915 0.8048078 -0.33604544 -5.4090247 -0.706656 -0.8542204 2.3270855 -0.024007771 9.100758 4.876409 -0.5580417 5.673577 2.0377073 6.1449857 -2.033682 -0.5264278 2.5118678 -0.25824478 -1.4597294 0.12928374 -6.6848173 0.73736954 8.877617 0.5491194 -1.1400597 0.92113394 1.1352737 1.9775888 -4.072525 0.32092017 1.6818525 -5.9317064 4.6546426 -0.28667444 -2.5523503 -6.040312 6.7090178 0.6843161 2.460338 -7.483019 -4.079164 -0.34694436 4.0754395 3.0714514 -2.3214538 3.0586147 1.6846688 8.252457 -4.27324 0.16443323 3.3511648 2.9744759 0.31070626 -0.7795714 -1.559301 2.6162202 -1.023374 2.6144633 1.125391 5.2047276 0.9850034 -5.89899 -1.785956 -0.07278684 4.798993 -1.2864772 -0.5936846 1.1272144 6.8995996 -5.114927 3.5806262 -1.8872302 -0.8932011 5.458801 -4.0449915 -0.96578074 3.5437012 5.421275 6.200603 7.143612 2.8168223 -7.2489676 -2.0797362 3.3588393 -13.37617 8.278071 6.339482 -4.539753 4.794778 4.96918 -2.5266247 -7.2063427 6.735388 9.597606 0.91181916 4.2566266 1.4903646 11.005468 4.836793 -5.7698956 0.79751873 0.053402245 3.9061306 10.942434 -8.888555 -6.1850414 11.0536 -8.121839 2.057304 4.4820423 1.5425694 -6.0472937 1.6895759 -3.321362 3.8545833 9.465528 8.232906 12.639285 -2.6579087 -11.799062 1.0101067 -5.6848583 -3.3314805 3.6189768 -0.6363678 11.581286 7.955179 -6.1932716 3.0505958 4.9991903 7.3371906 1.4972382 -0.27006903 -2.0778992 -0.67709893 11.077452 6.617362 -6.7302394 -5.932164 -1.3775905 0.46597403 -6.626323 1.3930879 4.4914055 1.5309714 -1.3907549 -2.4012532 2.794211 4.1897826 4.732691 8.330865 -0.10045659 0.1341587 -0.17223783 3.1347868 1.5145183 4.1210513 3.848329 1.7794913 -3.958492 -0.107953094 4.0400863 6.979706 2.299309 -4.174878 -0.433834 -0.024249649 -0.6354608 3.0487251 -0.35287118 -1.0926106 -1.04784 -6.6569242 0.02653575 2.329117 -3.7391229 -1.5969138 4.441721 -3.244146 -2.1140645 2.4954865 -3.2954285 5.2896633 -10.044039 -2.023159 -5.596506 1.9604828 -1.6452829 3.6302295 0.7797614 1.2195991 -1.858115 -1.7158253 -1.3353455 1.0811117 9.447714 0.631741 -6.21024 -2.363896 -1.5342578 -2.0046613 0.19657779 -0.42418072 4.40266 1.061274 2.0420463 -2.501894 -2.5329635 0.8394953 5.1683326 0.41882807 -2.7472649 2.8469584 2.3366246 1.1923568 4.4118166 -8.368157 -5.0821023 -1.2132561 -2.6826127 -4.5625796 -0.52300256 -2.227142 2.7111952 -1.7256589 2.6855884 -3.3212523 6.068134 -2.1039166 -3.2563958 -0.8783411 2.3586516 0.7360826 5.243975 8.509951 -2.7919931 -5.1500125 3.1332736 -0.6799349 -2.9587216 -2.2670982 0.5904739 -1.5769461 5.457539 -2.8649635 -1.9099709 -1.958095 7.4761443 3.0566237 4.4929132 -2.3686843 9.20199 -0.8119463 2.1105819 -8.939247 2.3313503 -1.7476519 4.690642 4.765708	Oscr#16 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 10-hydroxydecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 10-hydroxycapric acid. It is a conjugate acid of an oscr#16(1-).
146170905	1.5474166 7.940736 0.9750117 0.6580764 1.3207177 -11.093445 -0.23180488 5.4436297 6.0737348 2.3109589 4.294324 -6.07487 -2.4983904 7.946328 1.2857062 -3.667203 2.0093837 -0.9847267 -13.796661 7.1864576 -6.7079935 -6.699443 -8.255552 -3.446505 -6.4588695 0.8514325 -0.7381696 3.8380039 -1.7614278 -6.0911574 -1.380021 -0.8693583 2.6397457 4.4671035 9.007296 1.5677124 1.6702803 4.7622757 0.19810954 -1.3072028 -4.9571047 2.4404666 -0.6799311 -2.126461 -4.7558312 1.5818639 3.366746 0.94488156 -1.7457709 2.9994018 8.701754 -2.7044902 4.0471916 3.102329 6.2104053 -3.1505778 -2.3184211 -2.4701302 -5.4545226 -1.3011395 1.8448902 -2.1524532 2.0071704 3.590874 -2.2659674 1.937857 0.66769546 2.836264 1.8052582 -3.4789987 1.1308645 3.0141482 -5.7433 1.8926766 -1.1687312 -1.1729991 -8.351063 5.5422153 1.9075551 2.7814631 -1.7961135 -6.6961308 -0.09578604 1.5243373 -1.3975998 -0.88844734 7.7967844 3.5594616 4.5149164 -3.4270918 -1.6381637 -1.6721212 1.6676543 0.36216426 -3.3293128 0.12990662 6.3274655 -0.95799345 0.63021505 -1.0288969 2.323175 1.74049 -8.030683 -0.3709092 3.1434565 -0.6947961 3.4048693 -1.8503382 1.5820394 6.642682 -5.158706 -1.4318146 -0.5402863 -1.34269 8.3610935 -1.3562436 -0.38072848 -1.8018 6.222367 4.6389675 7.3600836 -1.3908178 -11.868344 -2.0862036 5.220921 -9.351134 10.725823 5.758927 -0.6200769 7.5461874 3.4264565 0.7678031 -8.039171 7.426017 13.301274 1.5147982 6.551455 -1.0349107 7.704286 8.195861 0.6190972 -0.7677853 3.1510472 4.068381 12.761676 -2.1776268 -2.2825408 10.960346 -6.0108094 1.3146145 7.517123 1.5348665 -11.383237 -1.7879566 -0.52472913 2.9465578 9.035995 5.7699933 7.476548 -4.356693 -5.906373 0.44218707 -9.823034 -1.6801279 3.2213874 -6.2492075 15.087399 3.9223962 -7.4578786 -1.3835875 3.8029985 2.82933 6.0202765 -3.5973868 0.6868487 -1.6763325 7.392986 3.0927155 3.7905993 2.7741902 -2.6220067 1.2295059 -3.8955173 -1.9775724 2.5487757 -4.1376247 -0.15235636 -2.8421862 1.1140828 -3.2796857 6.805659 3.1565075 1.0855381 0.7826921 -3.2014678 3.814087 2.3430178 -1.8589624 -3.0775795 -0.15315214 -1.8813827 -4.75215 4.5887446 6.8704824 4.469527 2.808005 1.0248258 -2.4926262 4.163626 5.844482 1.9193559 1.2069237 -2.102462 2.0040214 -0.5734675 3.574426 0.19804911 3.8361182 3.1738338 -2.5139766 -1.8255271 -8.198417 -2.8874478 1.4445254 -4.4950585 -6.199596 -2.6973355 -2.9271681 1.8802576 -3.0578089 0.3685096 4.6104174 1.1622467 2.2574203 -2.8188047 -1.5791639 6.078686 -0.80188197 -2.1887918 -2.1688414 2.1678886 -5.287365 -3.750657 -2.047172 4.4230175 -0.22559191 2.5543091 -2.2198455 -1.1800845 -0.5125659 4.3605013 3.0560362 1.6234002 1.4107697 1.2697749 5.5972323 -0.45008487 -8.695996 -3.7284229 -0.347294 -2.1040184 -1.4572605 -1.5968544 1.038181 -0.56480443 -2.6325438 1.5453001 0.9768617 2.9239738 -0.21736431 1.7550157 2.1543958 3.626716 -0.9998355 9.108826 4.788711 3.4124603 -4.4472857 1.3996867 1.9942102 1.8975493 -6.4197884 -4.541739 0.2365265 4.86446 -5.8615165 -2.0083613 -4.1417174 4.290604 0.83848196 2.190384 -1.5554409 9.04987 -3.1765776 2.5146518 -4.382679 -3.128347 0.35127544 2.8340561 2.9888904	4-thiouridine 5'-monophosphate(2-) is a 4-thiouridin 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.
131801218	2.2697797 4.886451 2.1545427 -7.1166573 1.149128 -6.9742236 -2.7485285 4.849624 -5.7514887 3.094958 5.489417 -9.246652 0.2660483 -3.306243 -2.4533584 -4.283377 -1.4583261 3.286658 -8.683181 1.061927 -7.3488307 -5.1697474 1.3228419 -11.465484 -2.1843877 4.6046534 1.5091811 8.19332 -5.1975946 -6.830056 0.28648722 -6.351325 -2.9295065 6.110261 6.4515276 5.4403634 -3.8392913 11.618643 -1.8047072 8.469557 -4.044307 -6.4188294 -0.5117346 -2.4561474 -10.057131 0.08244805 -1.9789954 2.9718323 -0.57749224 7.207548 7.3182583 3.992282 4.795367 4.758033 4.6095667 -5.351616 3.8085473 -1.5597107 -1.0202409 -2.8605533 -0.95895755 -10.327497 3.17358 10.7962 4.0448613 1.7577826 1.5163783 -1.8010147 3.7507656 -0.9314087 0.3839537 0.50429356 -6.464979 5.0285196 -3.8824162 0.63313067 -1.8669472 5.055628 1.2936251 2.5830884 -7.2457385 -2.733298 -0.5154516 5.990367 3.3081825 -2.6898327 3.4595127 4.111047 10.168646 -3.6560352 1.8057286 5.190982 2.6318343 -0.0036610784 -0.18605937 0.966581 1.4362555 -0.94036525 4.0269594 4.0684485 5.4738054 3.3232658 -5.1042438 -3.04225 -7.8969226 3.353883 -0.32579857 0.94321907 0.63331497 8.944789 -5.3253083 2.1525538 -8.386989 -0.9846858 1.5228169 -0.3954571 -0.63790554 4.2516303 5.9480133 6.62918 9.988759 2.1824653 -5.8011427 -2.0949435 2.0618832 -11.201325 8.32717 11.5587635 -0.024372727 4.6894436 11.139327 -4.5879197 -5.9019732 5.34004 6.484711 -2.7142608 2.2071328 2.6754036 13.890429 -0.31290376 -6.5161176 -0.4881799 -1.4378439 5.205821 10.3765335 -13.09932 -2.337383 8.254187 -5.269244 2.3948877 1.8379762 0.4028626 -7.8896184 2.1509528 -3.348929 2.3766255 7.1518164 8.955275 12.347065 -0.8593264 -10.308732 2.0107348 -4.2525196 -7.8387065 5.435499 -2.1207871 7.5829067 6.833455 -5.560876 6.554398 3.3026013 9.382479 -0.6566641 2.3994067 -2.308758 -0.5279176 12.39246 6.4266486 -9.756531 -13.732977 2.891247 0.6675087 -5.4885173 2.2019794 6.067773 3.3577082 -4.1054707 2.3552456 6.158916 8.457009 3.7666855 13.522425 -1.9263575 0.05484952 -1.6413753 0.942502 2.979238 5.6705203 3.4550273 0.5197589 -6.669662 -1.1509291 3.2993445 4.8551707 2.0411248 -5.103572 1.8095555 0.6522458 1.9896934 3.6831822 -3.364027 -1.3748417 3.7392557 -6.424462 -0.1953429 -0.54605556 -6.736489 -3.3476374 7.391674 -2.8217921 -3.0901544 5.952626 -4.4712915 5.6353984 -16.956015 1.8899883 -4.5943413 2.0365686 -6.938049 5.459009 1.6840749 3.0540624 -5.215928 -6.066425 4.045032 0.7779305 11.269849 -0.69890237 -4.627458 0.3393196 0.5018545 -0.89697534 3.104761 -2.7395089 5.280207 1.371428 1.1218891 -1.0924169 -5.1607065 4.539897 7.165911 0.69824386 -2.119065 2.0950596 0.3842706 -2.022168 7.2838674 -5.4545035 -4.2641306 -2.453763 3.133457 -5.8911076 0.7182393 -4.2429113 5.831163 2.2217855 0.19404392 -4.5815773 7.8271384 -3.1752338 -3.1074543 -3.6529257 2.51582 3.7845507 3.7575626 7.8434405 -2.6161532 -4.5519233 4.7354336 -3.7025533 -5.6605887 -0.33409896 -2.0468526 -1.0414361 8.275925 3.6853304 2.2990925 -3.137819 4.5233493 1.6436768 9.237659 3.0981956 6.8143106 -3.7122183 1.6983764 -10.982475 2.9519172 0.065537244 3.9281898 5.6633162	(R,R)-3-(3-hydroxydecanoyloxy)decanoate is a 3-hydroxydecanoyl-3-hydroxydecanoate resulting from the deprotonation of the carboxy group of (R,R)-3-(3-hydroxydecanoyloxy)decanoic acid. The major species at pH 7.3. It is a conjugate base of a (R,R)-3-(3-hydroxydecanoyloxy)decanoic acid.
70697770	2.8258882 16.487225 -2.1532986 -7.5713677 -11.847336 -33.73946 -5.63582 0.35577357 13.97992 11.282771 12.270049 -16.612339 -12.914688 31.050785 11.397724 2.197301 17.926003 -10.853296 -57.60929 24.898022 -18.187887 -34.39814 -17.101149 -9.415576 -21.098965 2.2258172 -0.560153 31.550285 1.9738233 -14.264967 8.771676 -6.968948 1.1541245 21.824028 37.263805 1.1661639 -10.006472 18.906511 -4.9287286 -4.630704 -19.822601 11.470978 -2.8659263 -10.388007 -0.41972643 -8.133076 7.100705 0.2872635 3.2036722 37.932804 18.028267 -14.814723 17.985308 2.714568 24.467354 6.076563 -12.245183 12.673742 -15.485849 -2.640681 2.4014697 -13.435307 -1.898781 27.512442 -11.518131 -5.1201096 13.22613 15.623068 3.114107 -10.0690975 -2.9957776 10.364589 -25.887272 7.903244 -1.3076004 -13.298163 -39.960377 30.377224 12.060034 20.05955 -25.701326 -10.662761 -4.302815 11.639002 8.832143 -13.970846 12.392276 -7.5705204 30.951298 -13.190008 -5.4263153 -2.3483899 -4.7293773 3.768993 -6.787506 6.459107 11.767753 4.3204904 3.307554 -12.249571 17.485 -19.613377 -28.319376 -5.2891445 23.549751 9.724094 -9.596673 -12.244256 -6.327606 14.079223 -18.933117 0.47399527 2.883521 -2.1037955 30.208914 -17.290718 -2.8173041 9.007617 21.677147 15.883842 16.074558 7.109441 -21.403212 -7.553936 18.653774 -44.43029 38.27918 17.915346 -27.364779 13.668432 9.071999 4.258076 -38.931442 30.057198 42.406395 10.075869 9.925998 -3.9047878 24.157976 32.32773 -16.390106 -4.1837225 -7.898136 8.956613 34.183983 -15.800341 -15.075693 26.361301 -25.774471 4.4095945 13.215583 6.954014 -34.76725 7.3639026 -2.6001437 5.625151 35.771362 17.093126 24.166529 -18.23424 -36.278824 2.5210843 -17.006563 -5.334518 6.0768256 -8.6267185 52.1932 24.618507 -25.732931 -7.643409 11.0748005 25.70044 10.145105 -0.45393693 -9.606888 -2.0270348 21.067228 26.276272 -7.5785875 -2.379977 -10.970769 2.890674 -23.716156 0.8095785 4.9145775 -11.972409 -5.179848 -5.6821947 6.9346275 3.6390145 8.858035 15.375733 4.645999 6.064599 2.34916 6.1377096 6.643205 -2.022019 1.9021664 8.247744 7.946402 -4.911455 14.507405 27.737476 13.592575 2.925546 -2.8625605 -1.8290577 3.5914083 14.766724 5.8999367 -3.3107426 -15.47653 -7.8006177 -6.2427597 17.452284 3.9496791 3.0203044 0.07181466 -8.370173 -1.5068434 -12.673318 -2.0309935 14.309969 -16.460117 -17.492743 -13.980559 2.4490662 7.692766 3.1195993 11.311923 11.686882 8.014198 0.051192563 -1.9978812 3.6105025 14.367692 -2.058799 -19.820536 -16.813337 -9.967377 -7.5333447 -4.7879453 -0.61387336 14.831553 1.5395315 4.605364 -9.21813 -6.844598 -12.269045 9.385485 9.831502 -5.0046782 11.470987 6.738692 11.285111 5.0078278 -27.027412 -3.002182 7.73271 -14.463464 -9.447617 -7.434984 -1.2796994 -5.357575 -0.87111187 8.853134 3.7963955 20.08053 2.9290729 7.143209 -10.27476 0.776158 5.724129 33.749794 9.469194 5.504963 -7.3523936 8.89385 2.9772332 -14.74091 -15.279586 -3.3493197 15.979788 16.990479 -23.528961 -11.968016 -10.386358 26.579002 6.406453 3.4087403 -12.190336 38.297634 -11.096258 -0.38766265 -34.375576 -3.9468071 -7.6280036 9.317448 13.278815	Durhamycin B is an aureolic acid that consists of trisaccharide and disaccharide moieties attached to the tricyclic aglycone. Isolated from Actinoplanes durhamensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an aureolic acid, a carbohydrate-containing antibiotic, a carbotricyclic compound, a dideoxyhexose derivative and an acetate ester.
23665772	0.8601128 1.3612027 -0.06529883 -4.777955 -0.30583698 -6.189701 -2.5211387 2.2725058 -3.4258847 2.7741168 5.725207 -9.397771 -0.7378769 2.2029045 0.4665693 -4.899019 -2.831476 -1.1581032 -7.4982867 2.1271544 -8.025541 -2.9080012 -0.65333396 -6.1069713 -2.4072502 0.27451074 0.6140657 7.011126 -5.5206075 -3.8101103 -0.31781128 -4.607364 -4.353537 5.595039 5.873107 3.5214217 -3.324819 4.811428 -3.0783489 2.605041 -0.6929477 -4.200226 0.08513585 -0.8673998 -7.2210946 -1.0085174 1.7100607 0.7425702 -1.1435719 6.6618285 4.8230615 1.7730981 3.8560994 4.4886966 0.63863117 -1.260947 0.87871623 -0.2808681 -2.8444002 -3.454881 -0.6503821 -7.19846 2.888236 6.8693533 -0.45970315 2.3363159 3.4273272 0.21934968 1.9226053 -0.6229708 -0.30387485 0.5349333 -4.768973 0.7000866 -3.4148607 -1.2007084 -3.6508288 6.2695956 3.2204063 4.941311 -2.930492 0.77177334 -1.9106733 5.2357845 1.3679311 -3.0571954 0.72191584 2.477824 9.683974 -1.1284287 0.5316877 0.99411017 -1.6216738 -0.85325694 -0.21243672 3.8677874 2.6860418 0.787267 0.3683923 3.7506745 -0.026556041 2.533665 -3.9688694 -0.036975265 -3.1285858 1.4704788 -2.5164897 -0.12931697 -0.58125794 5.179014 -7.760758 -1.3228978 -4.5286694 -2.0016913 0.823838 1.199497 0.04606945 3.5957708 2.410778 7.463563 7.2177525 1.9647276 -4.2077665 -1.2293586 1.5364823 -6.989138 7.3964458 6.832142 0.11168924 1.5927527 8.82482 -3.419106 -3.6139307 4.0385575 2.0943003 -2.525317 3.2690506 1.2624551 7.8770757 -0.14973496 -6.021535 -0.5520539 -1.5209494 2.348477 7.322609 -7.1541934 -2.4549913 4.473395 -2.0942388 -0.05730921 -0.21627021 -2.5524247 -5.010377 1.5919476 0.4758454 -1.2038852 2.2676997 3.8934183 5.610954 0.15582457 -4.67001 1.259593 -4.0298285 -3.5632334 2.3218775 -2.1602306 5.2417884 3.071601 -5.005856 1.4325471 2.8404639 8.022404 -0.54498255 1.8525541 -2.9136052 -1.7284944 8.495844 7.6091347 -6.823954 -10.690526 1.9302119 4.3564525 -2.927399 1.8459183 3.9710023 3.492286 -1.3931632 2.9736886 4.1568346 6.4920216 2.482212 9.623982 -0.4419821 -0.48037684 -0.2094756 -2.2900522 3.7246768 3.271109 1.0410123 0.5821621 -2.3147016 -2.940688 4.0060663 6.3279595 1.2146829 -0.78229207 0.9084663 0.16063826 2.9746497 4.112479 -3.3897974 -1.8400233 -1.2253492 -2.4185038 -0.39589316 0.8706101 -1.913102 -1.8662057 1.6096272 -1.4581333 -3.2410676 0.094877034 -4.0822396 2.9193325 -9.418819 -0.7329924 -2.2887397 2.6252615 -2.8064177 4.684725 1.6967883 4.2253404 -2.269019 -2.2466366 4.4975276 -0.43358666 6.3983135 -0.4848701 -3.4972265 -1.6048938 -1.4974017 0.16544786 2.7227278 -1.6079683 2.7235456 2.4704912 2.3142266 -2.3741746 -4.613551 0.8126446 2.2031603 1.8817621 0.7744105 1.3695705 -1.7594521 -2.3295958 2.5648298 -1.7777127 -1.1722554 0.4813004 3.0120173 -1.927423 0.25612018 -0.022971064 4.157923 0.8929627 0.49174666 0.4561258 4.4376693 1.0158098 1.1230837 -5.8241806 -0.25879723 4.1978946 6.6811156 2.5145192 2.2933621 -0.11273 4.755406 -3.2571173 -5.3472433 -0.32560292 -2.892625 3.6384358 9.637178 0.12506199 1.0099851 -1.9287431 5.300493 2.7198002 8.938483 2.0802212 6.2655973 -5.5278516 -1.0629523 -7.839132 -1.1409359 1.052982 2.3625088 3.370666	Sodium tetradecyl sulfate is an organic sodium salt having tetradecyl sulfate as the counterion. Used in the treatment of small uncomplicated varicose veins of the lower extremities that show simple dilation with competent valves. It has a role as a detergent and a sclerotherapy agent. It contains a tetradecyl sulfate.
91828200	6.5562387 9.352268 -0.88385713 -5.83155 -6.8880315 -8.343607 -8.827725 -0.57735527 0.5975771 10.236231 13.849509 -14.996729 -6.4406223 16.591946 2.0914812 0.7706028 14.722974 -5.640797 -18.39993 7.11362 -11.097974 -17.882265 -11.124333 -2.005054 -13.55505 6.8573956 0.04030215 22.924541 -1.5283127 -13.930995 5.7983994 1.2195208 -6.0065928 10.146538 17.833569 0.68674797 -3.8573895 8.214846 -11.390834 1.3248991 -10.620364 2.4835985 15.82866 -5.6289153 -6.728612 -2.053948 1.5865911 1.6371847 -2.1826413 10.009019 9.346015 -5.675 7.178925 0.12486424 4.013742 12.1868305 3.759836 13.206149 -3.0403244 -3.8714926 8.548012 -14.581259 2.339342 20.951546 -5.8999496 -4.937916 7.536832 5.4479065 1.9562671 -5.0956287 -9.032811 5.066486 -13.251312 -1.5862532 3.3588665 -5.841966 -0.81194264 14.702531 6.092919 8.815924 -7.448758 -2.0310888 -1.0462956 12.58442 5.678811 -12.623549 8.299995 -5.004384 20.695524 -3.968321 4.7691464 -6.276594 -6.3839207 3.280025 -0.29760867 12.127309 -2.970507 7.244818 -7.9271884 -1.3285991 5.5143394 -13.032844 -10.04657 0.080665186 8.269168 4.9337826 -12.88165 -7.503167 -7.5199456 12.239046 -12.446331 2.919028 1.1876143 -1.2977782 11.3386345 -9.676234 -2.6372943 -0.61389315 9.041439 14.060276 5.0868044 9.059606 -8.872195 -0.8887343 11.547764 -16.82243 16.326178 9.071518 -7.3010106 10.010928 6.0770164 2.5834634 -14.358253 4.5775967 12.61767 2.385727 3.0958288 4.6085863 17.932095 7.368521 -11.166208 -0.7814369 0.98926353 8.089633 3.8675423 -13.059024 -9.161254 9.392779 -7.501169 -1.077978 -7.947242 -2.8581343 -12.896465 7.509021 9.598188 -2.267654 7.926189 9.152956 13.443684 -6.923015 -7.8633165 3.3709536 -8.590114 -8.8817835 -16.038813 1.638228 16.297857 1.5857699 -5.5211005 -2.6735811 -0.15936033 12.575529 0.7693902 -0.09225997 -7.87207 -5.129995 1.6795485 14.421096 -7.2407727 -5.5211635 -7.3541303 6.7857556 -11.979243 1.0789369 9.768323 1.1094081 -5.0494127 1.6096663 7.925334 7.089859 11.38195 10.302388 5.7766466 -11.811365 8.47776 2.3822994 8.851773 0.5979996 2.78433 3.8489954 4.9099317 6.79479 8.774723 11.502422 8.4165125 5.7957897 5.1232696 -0.04370009 4.5740333 6.230221 4.3188176 -4.495134 -8.921106 -8.489556 1.0000339 5.51263 -0.19462065 -3.8640647 2.707455 1.5772254 7.2129884 -7.260124 -5.206888 0.3768259 -2.8068004 -12.002513 -7.96568 3.9760303 -3.3961241 15.032122 -2.5433192 1.1452494 3.5689256 -3.3507516 6.8172007 0.8148729 7.114973 0.42681283 -5.518452 -14.653737 -8.350533 1.7702515 -4.204547 1.7761526 -3.1061273 -0.5704176 -5.1646476 7.6618633 -6.4821386 -5.655322 5.3642163 2.902461 -2.9133713 7.2409177 -0.13588035 11.239412 8.261636 -6.2407575 1.6147174 3.7082634 -7.2351975 2.7495215 -8.192889 -1.6822653 -3.7748928 -3.82639 5.2275224 -2.2020085 11.239841 -5.824809 1.1437199 -5.7134166 -9.84337 8.933991 14.81124 2.2438936 -4.668578 -1.8426075 -3.0365305 -8.290438 -14.46758 -4.5260043 2.0201292 2.6660073 5.160567 -7.9709334 -19.238132 1.1824932 16.855501 7.260489 7.595461 -2.6185963 21.656536 -3.2028594 -8.764728 -21.77899 -1.7929775 -2.762537 2.5133111 10.0728035	35-amino-3-methylbacteriohopane-31,32,33,34-tetrol is a member of the class of hopanoids that is bacteriohopane-31,32,33,34-tetrol carrying additional methyl and amino substituents at positions 3 and 35 respectively. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a tetrol and a primary amino compound.
6946837	-0.1049881 3.2404962 -0.7809862 -2.129133 1.7505424 -1.3695743 -4.5012665 3.1263611 0.56155044 2.5428393 3.1661198 -4.0236015 0.76938295 4.999091 1.776383 -1.9848053 0.032090485 0.008172005 -6.196018 0.61932695 -2.6205258 -1.2317172 -3.0928607 -1.8056548 -1.4883956 0.64579606 -1.198454 3.1736093 -0.7965877 -2.1292524 1.4747866 0.04419504 1.4006178 2.5196204 2.8158965 1.4691439 0.28982246 2.3034983 1.7039254 -2.5740726 -0.996686 -0.75309294 -0.8212998 -2.0559132 -2.8988223 -0.32362974 2.9182587 -0.20146622 0.82712805 2.2202246 2.448725 -1.7209972 2.369155 2.1942546 0.49927276 -1.5397928 0.44751507 -2.7561212 -2.576689 -2.0097575 -0.755535 -0.5008178 1.2738459 0.9126414 -1.7110586 -0.25657576 -1.434084 0.5295172 -0.7241689 1.9755576 -0.14546973 0.40456116 -3.051059 -1.9249047 -1.2107942 1.789522 -2.5329072 2.4754245 2.7695968 3.4893188 0.19095694 -0.9908905 1.7608627 1.6203897 -1.3344328 0.89808697 2.486818 0.40109217 2.2752874 -1.6261054 -2.4464867 -0.85889727 0.62671494 -1.2649419 -1.029171 0.20136985 0.4639821 0.77497876 -1.0244625 -0.6205616 -0.25529042 -1.4967349 -2.5594604 -0.4742639 1.2444803 -0.41351593 2.8405392 -1.4115403 1.3452336 0.7010231 -2.0081785 -1.1859503 -2.2774792 -2.1628156 4.342039 -1.3013852 2.7875025 0.50221246 2.7989287 2.800243 3.4717293 -0.8981835 -4.644543 -0.14174598 3.087481 -3.1641884 5.7884326 0.6988292 0.24141926 2.467614 2.8776355 1.1574636 -3.5677834 1.5881299 4.6169844 1.2250354 0.53540623 -0.7713753 4.5330634 4.1240997 -0.68523437 -1.5377015 -0.21651456 3.2006328 2.885659 -2.9671106 -0.70673037 3.2977462 -6.186083 0.8782094 3.5357866 0.3501339 -7.212099 -0.8278713 -1.1575289 0.09164631 3.7463892 2.0270045 1.9886711 -3.2519522 -0.53671426 -0.49545303 -3.6319463 -2.4554694 2.3538015 -3.69187 4.028368 2.355609 -0.13044626 0.88387316 0.10088399 -1.1459402 3.5888608 -1.930895 1.6880438 -1.3830982 1.587146 -0.17962497 1.2211941 -0.78201413 1.6893075 -0.5725678 1.0975875 -2.5316265 3.853046 -1.0716722 -2.1139045 1.2720406 0.6644163 -0.097986445 5.539116 1.4743471 -2.1653438 -0.40669906 -2.7805104 -0.91481835 -3.082306 -2.1839132 0.63704747 -0.93990076 1.0390016 -2.787202 1.9704041 1.9320631 -0.47650123 1.4942491 0.23585936 -1.725488 4.4143567 2.2646763 -0.7677242 3.9613585 2.0945923 3.4113388 0.50451964 2.0751238 0.41025338 3.9906092 -0.116127394 -1.4493476 0.5931802 -5.9012027 -2.8897426 0.5591079 -4.0319796 -1.5219611 2.400028 -3.971285 0.42468038 -2.4335005 -1.3397768 3.6239846 -0.39588138 -2.0281353 0.45673758 1.2280157 1.8572338 -0.4791648 2.5643325 1.3554 1.7709824 -2.6815026 -1.4569186 -0.50058275 0.55012155 -0.8029263 1.0946634 0.65345776 -0.6516251 0.7555178 0.9433839 1.3971587 2.435626 0.25665632 -0.34289283 1.121646 0.99877906 -4.9683166 0.4916936 -3.2261276 -0.35553873 -1.2788953 -2.1473656 1.9810876 -1.1025236 0.36381304 -0.64699364 1.317851 -0.06305769 2.380193 -0.34660086 2.0751872 1.8181416 1.4379182 4.954151 -3.8210106 3.029915 -0.08066946 -0.82033026 -0.28059405 -0.036844842 -2.53108 -1.732486 1.6961986 2.2496617 -2.9233553 0.95069444 -0.00034344196 0.8024298 -2.169853 1.7660058 0.30876684 1.7142591 -2.2434103 -0.063149944 -3.3395963 0.13914919 2.0007482 -1.2038497 0.15481448	4-amino-5-ammoniomethyl-2-methylpyrimidine is the ammonium ion formed from 4-amino-5-aminomethyl-2-methylpyrimidine by protonation of the primary amino group; principle microspecies at pH 7.3. It is a conjugate acid of a 4-amino-5-aminomethyl-2-methylpyrimidine.
46173177	2.4376938 17.93638 4.5627475 -2.597987 3.956077 -25.310673 -4.070832 8.621893 13.238294 6.8183584 6.625604 -12.188011 -9.73197 13.65357 6.3798223 -3.3966756 3.8870924 -4.4521203 -30.418476 12.3572035 -13.919541 -14.962721 -17.813509 -6.2859106 -13.5749855 3.6244168 -1.7939582 9.960477 0.38195395 -10.937027 3.2534065 -0.2507031 2.9047804 8.587597 21.157093 0.8637847 -0.053216577 12.34812 2.3819191 -3.829032 -13.932368 3.2600284 -3.8171816 -4.195164 -9.310514 0.50233245 3.4173255 3.9003098 -1.3154781 13.462105 14.538192 -4.6093254 10.5418215 4.516265 15.125094 -3.1882277 -1.9937754 2.226146 -8.854574 -7.1569204 3.8064244 -8.721088 5.3598123 7.333009 -6.136281 -0.68072075 5.535986 3.1977115 1.5373412 -2.542832 0.6914197 5.049442 -13.411738 3.9821992 -1.0400509 -0.41689217 -17.025637 12.891203 2.3363035 4.8808665 -6.4156866 -9.248544 -1.1353506 4.4689226 1.5394232 -0.8663198 15.084525 5.0831566 11.13872 -8.04635 -2.4823954 -4.8638434 1.9382193 -1.5457817 -5.2056384 -0.7406364 11.127984 0.7260324 2.016491 -2.3984153 8.908026 2.292039 -14.767981 -0.74227357 7.0334744 -0.56179315 3.2203364 1.5059266 4.5050354 10.277819 -11.699108 0.53339213 -1.0066166 -4.063346 19.822237 -5.121917 -4.109431 2.156801 16.546307 8.50376 15.028861 -0.097687826 -23.87833 -0.92031443 9.7452965 -19.435818 23.637869 12.541316 -8.270737 12.894301 3.1055472 4.7726026 -15.457816 16.285082 27.430107 3.7436674 9.077494 -3.277305 19.829832 15.738261 -1.976467 -3.3672004 4.838329 9.389667 24.487053 -11.163637 -5.4696226 22.707682 -18.466839 1.8939475 14.480693 3.4882457 -20.661926 0.33658114 -1.8321961 6.0831366 20.399563 15.329899 18.363094 -7.8824944 -11.399262 0.9619584 -16.645134 -4.415603 6.3784227 -9.790961 31.54937 6.4105697 -9.884905 -0.9783306 8.059962 7.405883 12.572783 -8.343451 -0.43945178 -1.197317 14.466051 7.268245 4.7687316 1.582235 -8.260141 0.61564577 -6.9745774 -4.5488806 7.950548 -4.131028 2.877259 -5.8708906 1.9066468 -4.187611 13.478791 6.773266 1.2517961 2.4285781 -4.8804975 5.623254 0.40090147 -4.0378847 -2.3592663 -0.99339324 -0.56491065 -5.194806 9.58463 15.73364 7.9584146 3.5949426 -0.6225595 -5.395572 7.6759715 11.806496 4.07268 1.5852987 -5.4895234 6.1719847 -5.47743 10.624052 1.4361827 6.691969 7.877311 -5.368877 -2.476879 -14.319741 -3.9133556 7.6933975 -8.290255 -13.150116 -5.9395623 -3.1428754 4.7994366 -2.3529825 -1.046865 8.091833 1.6196309 -0.04913503 -0.52934057 -0.14260858 14.732625 -1.6025833 -7.991259 -6.8691278 0.04291717 -6.802361 -4.9134636 -3.3144474 13.117042 0.9267752 0.78228366 -6.551269 -1.330171 -4.2087827 7.3891296 6.5624533 1.8212726 3.296686 5.2718067 11.410019 -1.2732079 -19.505543 -7.0124383 0.08539249 -6.620688 -4.658643 3.0703351 2.163136 3.920582 -4.9869866 4.416908 3.748185 5.2356086 -1.2993174 1.265296 6.031747 5.1038713 -4.0187106 21.66649 11.570226 2.8707697 -11.30955 2.7831933 6.819287 5.7352085 -7.3952475 -2.3484552 -0.40252045 10.058298 -12.248539 -4.6024756 -8.592941 7.753505 -2.9272401 6.7519727 -3.3940437 16.259907 -7.269984 3.8355026 -13.856582 -5.88106 0.81847477 4.6104836 5.8005986	ADP-D-glycero-beta-D-manno-heptose(2-) is dianion of ADP-D-glycero-beta-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of an ADP-D-glycero-beta-D-manno-heptose.
10871	-2.0368938 2.2959266 -1.5733367 -2.5439146 1.0999782 -3.7950213 -3.6381915 0.90350276 -2.0492616 0.19342458 2.9306288 -1.7669797 1.1066967 0.7805632 0.9865624 -0.5743918 0.7045397 -0.2535125 -5.1143746 2.2103527 -2.64816 -2.1032863 -0.033687577 -3.3684676 0.94385964 -0.9901887 0.17365676 3.3158836 -0.6002136 -3.3561518 -0.72476405 -1.5825896 2.3908348 2.2499332 -0.27362826 3.7168984 1.5339329 1.2936352 1.1980861 0.41380316 -1.4191236 1.3436369 1.4141381 -2.5555894 -1.631129 -1.6847326 3.4528136 -2.0925086 -1.452046 2.7218895 3.6252396 0.7037485 2.9057693 1.8354082 0.57389855 -0.15714478 -1.2155424 -1.1314486 -2.605045 0.014053151 0.7283834 1.0729339 0.68333715 0.8035283 -2.007769 2.6292784 1.1788543 0.4898108 -0.99270594 1.3281662 1.1256474 2.4398956 -1.6880083 0.30894208 -1.9105066 -0.118026376 -2.0375397 1.2474114 3.3820748 3.433594 -0.43613097 -2.4134822 -0.7224849 0.28448504 0.039062068 -1.5755429 0.19994444 -0.14598748 3.8823245 -0.2768525 -1.1004554 -2.8701184 -0.2979146 3.032702 0.7725289 1.3179861 0.18441346 -0.05178336 -4.2638845 -0.14939587 -0.011037022 -1.2760477 -3.1289167 -1.7522037 0.85823834 0.019565813 -1.263007 -2.3434775 0.5661326 2.4857647 -2.636502 -3.0604403 -2.5431564 -1.5706749 2.2955167 -2.2399664 2.5966177 2.3629487 -0.54904336 2.915244 0.17036684 -2.2368624 -1.2388785 -1.1645498 3.8246052 -2.508538 3.3640842 3.3723502 -0.11624361 1.1577798 2.7200305 0.55693424 -5.1969967 3.326798 2.998284 1.3876947 -2.0087512 -2.058065 3.1874936 2.5458887 0.19126192 -0.81227356 0.3278697 1.2181242 4.7673364 -5.54048 -1.8447092 2.365304 -3.651526 -0.09642157 3.4454901 -2.293431 -4.4659457 1.3968794 0.77416825 -1.3025966 2.5805104 -0.411686 0.804569 -3.1033206 -1.565321 -1.0498371 -3.2566628 -1.4827757 2.2259932 -2.2704573 6.058507 2.9451885 -3.1930995 -1.2811829 -0.33222646 -0.024536401 3.3343902 -0.55992943 2.2286458 -3.0373917 3.5543602 0.66086763 -3.8311996 -0.8433696 3.8474987 0.026548402 -2.540015 0.62269944 2.1334553 1.1562067 -4.389669 1.489022 -1.4139254 0.02232626 5.246974 -0.60443056 0.07921522 -1.6823648 -1.9935043 -1.0695264 2.130845 -0.39648035 0.048392028 -1.0766094 0.3929062 -5.2646694 1.2190056 1.4004327 0.11300695 0.8043816 0.56755203 -0.58214533 2.742601 1.129994 -1.5743073 3.771314 1.2521214 0.62518144 3.1170166 1.2398926 -2.6001117 0.43998414 -0.380981 -0.32990354 2.4472377 -2.8563647 -4.602066 -0.75719595 -2.5310445 1.6715688 2.6619189 -1.8165219 0.3960341 -0.36461213 0.36712283 4.222818 0.295692 -1.683842 -0.900967 0.963548 -0.67300314 0.273201 -0.8233088 -0.11869806 0.8913618 -1.2208257 -0.5982873 0.24242479 -1.329056 -1.3743275 2.7080653 0.05033976 -2.9465957 1.2320817 1.3047997 3.0685253 2.3343363 -0.6454376 -3.1669714 -0.70197535 2.5157423 -0.60602534 0.67354906 -2.899328 -0.7939542 -0.9327971 -2.0673044 1.9604002 -3.5019336 -0.65384793 -0.8857882 1.6779549 1.2855456 0.8379212 0.95275944 -1.268699 1.0567111 4.300922 4.718964 -2.9578714 0.9784066 3.5992568 0.46646702 1.0676979 -5.1929235 -2.8286316 -0.8578068 3.3945675 1.2586989 -0.53238505 2.0182939 -0.8313631 2.3371983 -1.0147694 2.3623743 0.5008694 3.0220826 -2.3772504 1.2747416 -2.2426562 0.5578079 1.2692405 0.9359483 1.5961454	4-chloroacetanilide is acetamide substituted on nitrogen by a para-chlorophenyl group. It is a member of acetamides and a member of monochlorobenzenes.
129626628	2.6227543 19.766592 1.0882998 -1.5614386 5.6019216 -27.483248 -4.500846 11.864532 12.9646635 8.436445 8.002452 -15.245172 -6.7753024 15.433939 8.721686 -4.3078485 7.3277035 -3.4149082 -32.32672 14.9951315 -12.05317 -15.707892 -19.807531 -7.8146224 -12.499491 2.6804616 -3.6193664 10.837234 -0.3279873 -14.228678 1.8975683 1.3898046 7.5257645 9.245859 18.773579 2.3257196 1.4831477 13.544509 5.293275 -4.094092 -14.11213 7.9651694 -5.229705 -5.5854907 -9.799889 1.3622715 6.183893 0.99134845 -2.3541837 10.602636 15.696566 -5.683437 9.414555 8.495127 16.47782 -4.120456 -6.515896 -2.3909824 -9.001542 -7.1741195 4.6502304 -9.374553 5.437024 8.370805 -9.2709055 2.7062469 1.5353781 2.454034 1.6240389 0.7598736 1.8043376 4.6709933 -16.316898 4.2574124 -1.864542 -1.0094718 -20.197033 12.279538 3.5603585 8.372149 -2.721004 -10.853579 -1.7909203 4.9830503 -2.024349 -0.5680047 12.2825985 4.727686 10.394013 -7.839483 -4.582114 -5.054144 3.9578123 0.9656893 -4.223636 -2.4866023 13.287879 -2.797895 -1.2075878 -4.3816166 6.970185 1.2583563 -16.658026 -0.5417808 6.5191636 -1.4661837 6.2353883 -3.0312946 4.6852045 12.651928 -8.080945 1.0759652 -3.0685074 -3.8434043 19.450825 -5.536846 0.8874628 2.4937453 14.969863 11.502403 16.193954 -3.4426713 -24.198189 -1.4895754 11.758559 -19.162275 27.047285 11.556969 -5.984513 14.064195 5.37693 7.0456796 -18.414639 18.487827 30.202337 6.3057003 8.178203 -5.5274553 20.94411 19.272858 -1.7873713 -1.3646829 5.76382 8.396802 26.036827 -12.977271 -7.990615 22.289948 -19.636887 4.994413 18.289679 0.6846609 -24.752853 0.4564381 -3.4122322 7.4022045 22.685358 13.340716 20.757072 -10.090968 -12.191591 -0.8681467 -17.709122 -4.141554 7.7406077 -13.262663 36.62381 8.257924 -11.564769 -2.54476 9.179087 4.63709 16.833849 -6.29821 0.9996362 -0.7905342 15.613074 5.671635 3.8177438 3.3353205 -4.1233945 -1.5743287 -8.910261 -7.564713 11.757378 -3.8898442 -1.9093959 -5.655056 -0.3168618 -6.677586 19.187153 4.1344924 2.6434696 1.4571996 -6.6556716 5.139305 2.3767726 -4.4779725 -3.117158 -2.7169776 -3.7122 -9.453666 9.766105 16.058468 6.7804966 4.611393 3.0303721 -5.6597214 9.961434 13.926133 2.4880252 5.4563746 -2.9013093 5.227248 0.008714564 11.052962 -0.94262826 8.720683 10.595193 -6.9009686 -2.210815 -15.365642 -8.908834 6.721879 -8.995503 -12.409042 -6.3935122 -2.8170426 7.7167926 -5.770216 2.0041208 11.659117 -0.82104516 0.67727107 -5.070055 0.7896592 11.79455 -2.3009446 -8.104254 -5.5601664 0.27128097 -8.508937 -8.452277 0.03904988 8.857747 -3.0616264 3.0959094 -6.2300243 -2.3993735 -4.1009026 8.585036 9.425689 3.736913 1.9584261 2.5176988 12.56103 -1.6359115 -20.713543 -5.90336 -3.9328003 -8.247587 -7.56805 -1.0311621 2.6286798 0.67568773 -5.3816633 4.9495573 4.48168 2.6936185 -1.3001776 2.2621334 6.811749 10.376067 0.25558096 22.448978 8.16963 2.4915845 -9.271399 -0.60849553 6.5362515 4.2393255 -9.582236 -3.9559932 1.0930148 8.114291 -15.535052 0.6107786 -9.061394 6.5601306 -4.4073925 7.810376 -5.4051347 15.446143 -5.869736 4.675739 -13.616095 -4.3800488 1.6669589 7.1837025 8.600154	5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate is an acyclic mixed acid anhydride obtained by condensation of one of the carboxy group of pyridinium-3,5-biscarboxylic acid mononucleotide with the phosphste group of AMP. It is an acyclic mixed acid anhydride, a pyridine nucleotide and an adenosine 5'-phosphate. It derives from an adenosine 5'-monophosphate and a pyridinium-3,5-biscarboxylic acid mononucleotide. It is a conjugate acid of a 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate(3-).
16109773	8.222299 21.666508 8.217871 -4.3674307 -6.647422 -44.323235 -1.7451049 -4.4011784 32.982018 18.674582 11.81719 -20.126984 -27.368658 34.972107 16.075804 -4.093104 33.822063 -20.648447 -63.877235 31.450611 -14.722922 -46.6939 -36.08075 -6.0866437 -34.811596 9.174818 0.7108865 33.254383 5.7456613 -18.92476 12.5411 0.87840617 4.1593785 27.073277 55.80373 -6.5032263 -12.567044 28.782791 -4.0379596 -4.363704 -37.984962 14.64873 16.61609 -2.391088 -7.3460126 -1.375741 -0.80287933 13.507885 -8.259798 50.438446 23.23404 -18.786251 25.99892 1.7577287 34.282013 17.835426 -11.229518 35.45763 -12.120829 -3.9026809 20.559614 -28.694534 -5.329595 36.10268 -17.898924 -10.435855 12.327561 14.85592 1.5209247 -26.2279 -11.820953 8.493467 -29.033571 8.685789 10.6869755 -18.60254 -35.439213 43.505497 3.523128 11.579792 -23.215889 -17.181711 -10.892149 17.861744 12.732262 -12.134737 24.533197 -3.803298 32.00186 -13.730718 6.842757 -5.7950935 -10.5665045 5.7155075 -6.8559465 -4.2738433 16.49537 11.839952 -7.9689255 -13.922078 24.261534 -17.965887 -36.68984 1.9602774 32.450283 21.3438 -9.834825 -12.313576 -2.957819 23.403437 -25.76586 24.458248 18.909117 -6.3494854 47.215923 -29.28023 -11.918541 6.773139 33.417816 28.568233 24.935062 14.730282 -31.742882 -11.014982 27.53629 -61.89824 45.05224 21.094448 -33.50868 26.55117 -4.115439 8.607097 -38.73531 36.53883 59.96153 18.707037 19.677902 -4.392079 42.275642 39.970142 -25.743912 1.413652 12.566442 12.643943 46.001106 -21.905071 -28.69085 41.784203 -31.877434 3.5418 10.585717 9.418952 -24.58063 10.536371 7.7339854 14.543622 45.177017 28.462675 52.06385 -15.408298 -45.01863 3.2862368 -24.413973 -3.1203494 -6.6465163 -2.6836774 77.657524 18.686638 -31.178679 -9.19257 21.088451 32.796814 16.477877 -6.7634163 -12.777939 -1.26588 20.051437 31.671368 -9.787051 1.6127293 -34.39746 11.845348 -32.93367 0.39508015 9.716919 -6.869765 3.8589687 -18.6111 10.4213505 -2.2968102 23.220407 16.0947 9.27228 6.687918 10.568724 18.144743 12.656609 -1.2148001 7.624537 9.817338 9.4056635 7.028166 18.198027 41.52622 20.091272 3.9629197 3.1253104 1.5549382 1.9467176 27.09589 6.127265 -9.668928 -29.865982 -20.982307 -8.340427 20.802378 0.09188804 -3.8077857 10.31619 -9.31973 3.8004286 -15.21018 -6.9128113 18.614231 -5.5299582 -36.159588 -26.14172 9.294931 15.410215 18.834936 0.010299385 6.409957 14.036745 1.3213972 -3.1761887 7.839532 29.425398 0.049791142 -35.27854 -28.54383 -15.331264 -4.948653 -11.126859 1.8681992 9.7212515 2.4026554 0.92930466 -6.0407524 -12.166299 -14.153754 7.497731 7.236173 -18.576773 14.457597 16.417912 33.711365 5.689197 -40.006 -11.066301 9.005387 -31.62352 -9.555526 -0.9074255 -1.4367471 -0.34869677 -19.725655 18.147293 9.113463 28.566895 -6.8763194 4.327917 -1.2699441 -4.4977484 14.495979 46.344624 30.5755 -5.0443244 -11.790858 8.387571 6.6126456 -10.139589 -16.319254 2.1656494 2.8081331 18.039358 -28.418383 -32.84965 -12.463075 39.11284 13.360198 14.760748 -16.423 58.639385 5.0681286 3.293808 -49.569424 -3.2460504 -16.029736 20.437717 16.774807	Ardisianoside B is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Glcp-(1->2)-{beta-D-Xylp-(1->2)-[beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)]-beta-D-Glcp-(1->4)}-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a hexasaccharide derivative, a bridged compound, a cyclic ether, a secondary alcohol, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane.
46173314	7.415743 39.351986 10.489976 -23.949448 -1.6144896 -57.156876 -1.6113554 19.282772 6.327405 18.649166 18.262623 -33.736313 -15.334072 0.43135205 0.01211305 -9.544777 11.561965 1.5803809 -73.2806 32.539948 -33.20187 -53.11317 -27.068182 -44.96803 -24.718542 23.891384 13.64044 39.518513 -14.766812 -29.338406 10.436287 -24.83437 -4.4067864 37.580574 50.55362 19.301868 -19.557081 61.104256 -9.713258 18.639565 -34.029644 -1.4535992 2.8684113 -8.742908 -39.665745 -4.2052145 -8.792167 21.931858 -12.714695 54.83489 39.625347 4.7908583 31.323008 20.273184 36.23731 -11.817259 3.3520062 24.133318 -8.713177 -16.819786 12.810362 -48.931435 15.356458 62.470654 0.45660886 -0.34838945 16.411104 0.5922526 13.84777 -13.302127 -2.1551545 7.059812 -42.589653 25.039017 -4.192722 -3.2449431 -34.112152 41.08664 5.5557547 18.776129 -42.95927 -23.589811 -5.577027 24.68818 18.949741 -18.514313 29.6045 17.162718 56.491833 -17.05262 5.0860977 12.715845 9.263813 7.825783 -3.502152 4.21643 24.577448 -4.040057 7.8210583 6.7134285 38.331318 9.552738 -44.620403 -13.404045 -5.9905562 16.652037 -6.584086 7.2297134 7.859253 42.763577 -31.655655 16.28567 -17.587627 -3.7900467 38.12978 -19.597208 -15.170144 23.377033 38.525875 35.843216 40.65174 18.556269 -52.60856 -11.197776 25.797495 -67.05156 50.70482 54.389736 -22.8313 33.020855 33.253902 -0.7417792 -48.68216 46.845284 67.71544 -7.0127993 18.81817 3.7032979 77.438995 23.803684 -29.699635 -0.81704247 2.1521494 27.330269 73.16477 -66.15352 -24.61845 61.68306 -39.413532 10.56449 19.917107 13.027311 -46.313927 13.7143955 -7.1448584 25.950247 61.15466 55.804737 74.321266 -13.214315 -60.65485 1.430752 -38.616245 -20.55605 23.359724 -9.671354 78.8724 31.933914 -40.541477 17.979326 25.776785 46.473022 19.815752 -5.6671224 -16.677757 2.8399177 75.794464 47.453926 -38.253586 -38.722534 -13.538375 -0.08984953 -39.287376 11.472094 29.206121 12.547085 -4.010275 -7.181421 29.348406 23.462769 27.978268 50.28123 2.3713608 6.216965 2.0427794 20.211277 20.52174 19.733809 15.636094 4.834763 -22.425722 -3.6846702 26.083258 38.11057 21.86137 -19.241095 6.8489122 -3.1846912 7.74024 26.358717 5.203016 -6.9504533 -3.4190407 -25.62593 -4.599128 11.769503 -28.066978 -7.202861 39.37177 -16.871084 -12.531771 16.738588 -17.024641 39.970173 -66.55967 -15.035543 -33.617023 20.732235 -15.032877 32.172096 5.7246885 16.890156 -11.254667 -15.051432 6.434342 -0.79149354 50.532684 2.22857 -44.179153 -20.915487 -2.07538 -7.300266 6.119683 -11.011397 35.741962 3.4726565 -0.453565 -20.169333 -19.966158 11.14267 31.64068 8.365075 -14.527395 18.02745 9.996092 8.1591015 20.479326 -48.099117 -23.783232 0.94542164 -11.278245 -29.606983 6.4499116 -13.823595 23.977633 -8.844468 18.230219 -10.358034 40.41714 -20.73585 -5.577451 -2.4964654 0.26871228 4.040737 40.91148 53.34271 -19.129696 -30.661243 25.54102 -0.24424791 -14.250226 -6.487631 -4.7852535 -0.12313071 40.11705 -10.794315 -7.525537 -8.428585 35.286713 8.757224 36.949303 -20.040808 59.51874 -12.014662 8.459848 -63.639473 2.7909281 -10.784595 31.995508 31.516123	(KDO)3-lipid IVA is lipid IVA glycosylated with three 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of a (KDO)3-lipid IVA(7-).
72435	-5.764704 2.721469 -2.566733 0.6396383 -1.4319338 -9.266764 -8.135743 -2.077311 1.9560516 2.8394797 9.286575 -10.802905 -1.5912507 17.747677 7.822654 2.8972638 6.818161 0.40988997 -16.272846 9.9318075 -1.255379 -7.2327495 -3.1102207 -6.128227 -4.0908046 1.3306592 -3.5926208 14.193984 1.583769 -1.6350689 7.443633 -4.854632 7.1461315 7.6318 4.0110517 3.2706165 -1.4514132 4.478628 -1.3537251 -5.429677 -5.570965 5.775821 -1.0106966 -5.750175 6.6137004 -12.0400095 8.87254 -8.183437 2.4262812 8.242507 7.888195 -6.6499386 8.0494375 3.9493542 3.3338234 3.860028 -7.790227 -0.27097142 -5.129879 -2.050719 -2.506041 -4.421359 -7.9440584 9.151752 0.75211424 -6.686476 5.298637 4.1734395 1.8994164 1.1396317 0.515687 -0.28506112 -0.27078587 2.2335198 0.44141543 -4.177058 -13.377203 16.789272 9.98307 6.4091835 -1.1226518 -4.8651085 1.5393934 1.1874225 2.200789 -4.331775 -0.3394339 -8.019216 16.628002 -5.362776 -3.4382339 -4.9509525 0.084588125 -1.336391 -2.011909 2.0789006 3.7900004 1.8906922 -0.34431243 -3.182819 2.7358415 -11.560819 -11.554806 -4.534378 8.53696 5.209633 -1.0246525 -9.162008 3.2856042 4.469251 -4.83541 -1.6122968 -3.184917 -1.8468387 12.01121 -5.7580175 -1.0506643 0.73254204 5.706373 5.033633 5.9866166 1.1220214 -3.845378 -0.82172644 11.07997 -14.949871 11.043829 8.0805645 -8.672735 4.8792553 1.3244944 2.915687 -11.133851 2.9910479 14.853488 8.815862 3.2502437 -1.4989731 4.837027 10.641888 -4.334611 -1.0538118 -2.602402 4.05623 8.895055 -7.890778 -1.6703074 0.49395066 -9.784987 1.5654862 6.5400367 -1.9925494 -16.078064 3.235831 -1.416006 4.396864 11.458829 -1.6388353 3.4486084 -9.763699 -10.307303 0.8493476 -3.0014515 -3.142866 8.094298 -3.9231267 12.966105 8.347918 -6.030306 -6.7060394 1.6183457 3.8857083 8.063751 -2.2369711 0.13970049 -2.8502243 4.2613173 7.5710754 -4.2177906 5.256977 -0.012074476 1.6462581 -11.26659 -5.338369 5.33763 -3.3283403 -3.8931043 1.2714039 2.935393 2.1700265 2.8246605 -3.313837 2.7931454 1.7559806 -4.061463 -0.05070561 5.287064 -4.144665 1.0697092 1.0046362 4.7931833 -4.939298 3.7402632 6.716661 3.5524154 0.46806452 -3.491831 -1.7502387 3.145728 4.3406577 -0.5522909 3.2634294 1.1078621 -5.9393463 4.063074 5.2662506 1.07204 3.5979447 -2.6531024 -2.5037625 7.377246 -11.692908 -7.6026716 -0.37316638 -5.4545217 -6.4628515 5.5350547 -2.5183594 0.9968644 -5.162 5.6992664 8.809657 4.550448 -1.718528 -1.4772978 2.6018424 -2.8536818 2.8569725 -3.8725917 -3.349302 -2.0989199 -9.333979 -7.4905496 1.0344641 2.363784 -2.7668374 5.369115 0.1567862 -4.8510723 -3.1082485 2.659605 8.204809 5.633112 3.8536415 -4.556314 0.92659926 3.990044 -8.322628 -1.410335 -4.46956 -4.53044 -7.5960846 -4.382453 3.8177955 -9.899008 -1.4422784 -3.9798658 1.4202684 0.6138626 6.2127957 1.838587 -7.5921807 1.5251334 9.455164 14.23454 -4.766299 4.3006063 5.3127937 1.393569 -1.0062022 -15.657753 -7.232075 -8.544518 10.968281 8.557315 -8.019299 1.2964058 -2.8270173 9.709405 0.25274414 -0.3992732 -0.66331494 12.626544 -3.6211107 4.3095365 -8.527343 0.2844736 -5.372148 1.7288319 9.930038	Picropodophyllotoxin is an organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing 3,4,5-trimethoxyphenyl and hydroxy substituents. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an insulin-like growth factor receptor 1 antagonist and a plant metabolite. It is a lignan, a furonaphthodioxole and an organic heterotetracyclic compound.
5366020	0.37294447 1.5630007 -2.7539575 -9.825386 -5.796813 -1.34692 -4.3856945 5.1111794 -3.492381 9.673338 7.724496 -6.5097203 5.6064544 3.9874606 4.526556 -9.288951 6.754323 0.5582479 -15.245258 -8.495015 1.9764923 -8.896343 -5.5268164 -9.485165 -4.997932 0.45004502 3.5327911 20.455338 -5.2982373 -9.465447 -0.98339814 -1.3614001 1.9700909 3.0707636 12.185262 5.1115727 -1.8608522 6.355083 -0.5750339 -1.1355854 6.8204 -2.9644675 1.9897513 -9.864319 -9.79584 3.331805 -1.2399931 2.8546646 -0.055204473 7.3988395 7.329095 -5.082273 11.200705 9.993174 5.5941715 -1.3003176 -4.174848 -2.1579275 -0.9861145 -7.7348933 8.018165 -8.239806 0.8159259 14.425838 -5.122534 2.5386422 4.941738 -2.4430587 9.217815 -1.3837692 4.113665 3.6794977 -14.033673 2.1502116 -1.9201176 0.59734845 -6.186601 4.9911523 5.2749686 -4.7724657 -7.135698 1.0556126 -3.4289274 6.762658 2.8080688 -0.20844594 1.8780206 -4.3943243 8.818619 -3.5128355 -0.5314934 4.2793756 11.165651 0.3916759 0.27510017 0.6516193 6.1272984 2.0167792 3.9273248 -2.7651334 3.4271553 -3.5228727 -8.688722 -4.2969213 -4.2008753 7.5263095 -1.2043983 -2.9330173 6.4001074 5.897075 -4.6298876 4.4742985 -13.163228 -3.4127333 -2.3353102 -5.512229 -4.8596334 3.9218602 6.7086782 16.217875 10.3845625 2.6814437 11.180607 5.091943 3.1134396 -19.96992 11.14227 10.094787 -2.9813771 11.744704 7.2580047 -2.8708625 -11.214327 8.045395 11.956844 -2.4415908 -1.236088 5.602517 22.062828 11.91662 -9.232542 -0.6853036 -2.6012228 8.436219 6.4910107 -27.47033 -4.858934 4.1203823 -16.829311 0.8746218 -8.272089 -1.2243404 -18.38107 8.416168 5.5375357 -3.2452092 7.0694017 14.36755 19.913206 -8.774868 -17.508873 4.7615986 -2.6289454 -12.348479 2.5083225 0.70354307 3.1256297 13.31657 -10.13637 2.9756207 5.733763 13.355051 -1.9852276 5.286148 -8.675518 -4.3214397 12.518924 12.070301 -7.086606 -7.816609 -0.8047948 1.001079 -10.245072 -1.055953 10.215185 4.6296463 -7.743693 2.1889162 1.8654969 3.7111967 1.0071299 15.406694 3.8396158 -4.1784725 4.0075808 1.2973559 9.481034 1.6831853 4.075266 6.500932 -0.9598575 1.6467313 5.2699695 8.06024 -2.4161382 -3.7422042 4.592302 -4.983226 3.2661893 0.23998418 -7.7501054 4.312353 0.26660776 -14.023615 5.6887913 -3.4001203 3.7488947 -1.9124036 8.707443 -2.1507006 0.8345133 9.781844 -9.206687 5.840352 -15.558827 6.9336543 -4.717688 3.7072403 -0.33922297 5.2059817 1.8603699 2.6098325 -4.5286264 -7.7332654 4.125118 1.160995 5.921187 -6.322911 -7.0057116 -12.121146 -2.153844 5.687856 -1.4751618 -3.3870368 -3.551715 4.081396 0.1086016 0.54541373 -5.9057655 8.792185 4.121573 -1.0328851 -0.7075341 2.3367627 2.6671963 -2.6225033 7.5399137 -6.81211 -4.4394054 -4.290328 -3.177573 -12.100334 -5.853667 1.3221903 0.41619182 7.958471 4.3757477 3.5678103 6.3446627 -3.3845353 -5.5054617 -4.890605 4.0297017 5.61859 1.2475725 8.685789 -0.9607059 3.1748424 4.8405323 -0.8754279 -14.706606 11.951774 -6.4204693 -1.4277728 7.9668226 -1.8057002 -4.5865335 -1.4216503 15.093382 10.905974 11.2258835 3.8337815 9.433349 3.3645525 -1.8922145 -10.0162115 4.2788763 4.5568075 3.1329374 3.9645355	2,3-epoxysqualene is a squalene triterpenoid obtained by formal epoxidation across the 2,3 C=C bond of squalene. It is an epoxide and a squalene triterpenoid. It derives from a hydride of a squalene.
16738698	-0.33390847 5.796814 3.7355664 -1.2887377 -3.1703165 -18.561552 2.9138343 -0.17172855 9.577495 3.3649745 -0.10618455 -3.5668783 -7.593333 3.700488 2.3847098 -3.2958426 2.0522664 -5.581428 -16.780037 8.428199 -6.9761024 -11.86237 -8.278707 -4.9698815 -7.2568417 3.2773068 2.0717123 3.7376208 1.5781189 -3.8810065 -0.7971879 -2.238897 3.4960709 8.02441 14.285196 0.565472 -2.5025296 6.1654887 2.6943176 4.0654783 -10.008914 2.2232597 -1.84361 1.1331981 -1.4265989 1.8987751 -0.16235425 3.5617788 -3.8608856 14.198118 8.175384 -2.327997 7.9672484 1.9524125 13.027954 2.139309 -2.9259489 6.0512524 -3.792138 0.27869907 4.5611653 -5.020528 -0.52591735 2.42058 -5.717371 1.3015176 3.9634635 4.54225 -1.0030432 -7.085069 2.3512256 4.798843 -9.099142 1.1008433 -1.8761797 -7.082843 -14.358981 7.1293592 -0.12309279 2.462406 -6.8547406 -9.625302 -4.9332247 2.1841347 3.781984 -2.7767932 4.6646657 4.990658 3.208499 -0.81531686 -0.86732167 -1.797382 -3.3482084 3.5339303 -2.9534595 -2.641522 7.693127 1.9713206 -0.07554345 -4.5727572 7.7623158 -3.7607408 -10.729721 -0.7435354 6.9482446 2.2868302 -2.1274743 -0.041831523 0.8962147 2.1999497 -6.7526736 4.768591 4.41808 -1.6619372 11.774617 -7.0747685 -2.022446 2.5706549 8.851777 5.8076196 9.394236 -0.71867853 -8.47773 -5.7942147 3.7455149 -14.652142 12.984127 7.2273183 -10.283383 5.1974945 -0.30942878 2.5039036 -8.783603 10.311468 17.335037 4.5207295 6.3446198 -2.9759607 12.383877 9.433701 -5.1396375 -1.2218232 3.7795522 4.2866335 17.412952 -5.3477354 -5.701623 11.172336 -6.5741234 0.7728065 6.7035213 2.6792862 -7.244549 -0.3757966 0.9658174 4.3283753 15.460455 3.996016 12.103604 -3.7354279 -15.065235 2.4559288 -5.223983 -0.8393777 3.790935 -5.3442435 23.165148 6.05978 -9.506669 -0.3279 6.148923 7.6940823 5.653524 -0.730924 -0.72792983 1.2574437 8.324349 9.461976 -0.4569509 -0.42684847 -6.4009705 1.8509645 -10.230037 -0.6051432 -0.9518312 -4.763383 1.1316444 -6.001686 2.6598392 -0.7264271 7.1228065 5.941867 3.0989115 6.573787 -2.1611757 5.6292157 3.9328084 1.109561 0.32060048 -0.11565252 -0.6666423 -0.8776699 5.0527353 12.984078 2.6335256 -0.040164426 0.50437766 2.2122395 1.7226782 7.8972306 0.20842306 -1.1797351 -6.4079638 -1.4275345 -0.6926087 5.033416 -2.801624 -1.005882 3.1091218 -3.416638 -0.8561542 -4.2201896 -1.8259335 7.9273343 -3.4762728 -9.507904 -5.3238006 1.0465864 3.1424315 1.6316607 0.6740501 4.4438148 1.6770225 2.9502707 -0.98125446 0.54021925 8.633 -1.3278327 -8.134653 -3.8677094 -1.6768439 -3.104288 -4.6385813 -0.330234 6.9531307 0.7610626 2.434341 -2.6467037 -2.8893092 -2.9390051 4.22071 3.3116071 -6.1296425 6.578137 5.0911393 8.114849 1.286596 -12.869393 -2.7811031 4.20256 -4.997218 -3.7525558 3.383479 0.9280763 -0.71840644 -2.0668163 4.8013377 3.8326356 8.703066 -0.18338895 1.0731262 1.8627119 4.316159 4.7026477 12.130568 10.431239 2.198534 -5.041962 2.4441745 4.6129665 0.8822452 -3.908188 0.22938499 -1.8138689 8.495856 -7.023183 -5.126231 -4.15043 8.865594 3.3800347 7.209023 -4.811525 13.684847 -2.469283 1.2319258 -12.407421 -2.8266482 -4.3367124 9.640417 1.3900573	Disodium (alpha-D-galactopyranosyluronate)-(1->4)-alpha-D-galactopyranuronate is an organic sodium salt comprising alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-) ions and sodium ions in a 2:1 ratio. It contains an alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-).
6010	4.7634773 5.132565 -3.198222 -1.1561549 -4.7659507 -4.245552 -5.989506 -2.1386669 2.0624025 8.1073675 8.592253 -6.2251525 -1.2968677 11.931812 3.0536616 1.3146152 10.850333 -1.7404929 -8.111162 5.5784206 -5.3839054 -8.533388 -8.5684805 1.3778266 -7.554332 1.5279713 -1.7045152 13.867759 -0.016165286 -6.1005807 0.67869383 2.2028139 -1.2930005 4.529236 8.875429 0.2710629 -1.4140338 4.123979 -4.7118764 -0.17012726 -5.340133 2.9084692 11.567919 -2.8292732 0.5594693 -2.7375345 2.6455438 -3.5852795 -3.0310094 3.3833833 4.638165 -5.1926055 3.5306635 -1.5753181 1.1860104 8.213569 -0.19613054 6.0120764 -1.8491755 0.72171694 6.183511 -5.4229155 -4.4035773 9.077087 -2.9958682 -2.521227 2.5244524 4.9780097 1.4028453 -2.8593867 -4.9975047 0.47480863 -4.4314547 -1.1161032 6.580713 -5.0269794 0.17970502 9.277601 4.4728456 4.483166 -1.9390633 -2.3667688 -0.8017025 7.888677 1.7022295 -7.029827 4.0641003 -4.2537355 12.581172 -5.5917096 5.0602336 -2.0170574 -4.1255035 1.6184828 -3.0124521 6.8710365 -2.1818616 1.105954 -4.3744097 -1.6006169 -0.39064217 -11.086306 -7.849315 0.5373959 6.038304 3.7506535 -6.2457247 -9.006714 -6.185845 7.8586907 -8.875138 2.9455209 4.9062495 -0.95411086 7.335169 -4.196189 -1.0657507 -2.7555745 3.7815125 6.598807 1.7102913 3.5442164 -3.9839432 -2.7826302 8.192442 -9.2168045 8.042655 3.5177336 -3.3266695 9.165411 2.372491 2.0777254 -8.588344 0.1906743 7.2675924 4.0885663 5.9218554 3.9578705 7.106699 6.939847 -5.4728584 0.5904901 0.24242714 4.5589294 -1.7922039 -3.9889715 -6.170823 3.6053514 -2.5174246 -0.81582385 -4.5090218 -3.265254 -6.072036 1.61649 3.844024 -1.9617591 4.3352904 2.928307 4.167005 -3.3022456 -2.8153224 2.5999281 -7.5555606 -3.4467967 -11.0474205 -1.8583987 6.846324 0.5515037 -4.446779 -3.0091963 -0.39146265 2.786931 0.57403976 0.7935154 -2.2653208 -3.0956655 -1.5809513 6.4564476 -1.515344 4.5329094 -3.4141815 5.8465385 -8.633438 -1.4273443 5.651453 0.12392386 -4.1185966 2.6716154 1.2504674 1.7687896 7.4401264 5.1781406 5.8864737 -6.793425 2.5919232 0.9571094 7.928098 -1.2899265 1.1285312 2.25865 3.4780507 -0.08587772 5.3405943 6.3105927 5.543015 6.760233 3.9514935 -1.3376137 1.3452542 5.3429074 -0.42861277 -0.6058856 -4.223673 -5.9552884 3.924129 1.0430214 1.4259238 -3.8188167 -1.9362676 3.1514213 5.8365417 -6.4300137 -3.6061919 -0.6688461 1.7867905 -7.168991 -0.5163905 0.13574085 0.94038546 3.596835 -1.0894655 -1.0400747 5.5407295 -2.863678 1.7928317 3.603624 2.0595267 0.40073115 -0.4761845 -9.098894 -5.3382087 -1.8071316 -5.310954 3.0494232 -7.105876 -2.9268508 0.21068476 6.0782843 -1.511688 -4.984581 2.1648355 0.96166915 -1.7140899 2.1955142 -1.3100376 6.743983 4.855857 -1.5495455 3.3846476 1.0859867 -7.2039375 2.4563346 -5.117998 1.1766086 -6.484336 -5.8008556 1.085024 -2.8934145 3.7292235 -1.6314328 -0.5934534 -0.8451376 -4.7786956 8.633222 6.648992 -2.719728 -2.26489 0.12502956 -3.0702813 -7.99385 -10.363316 -4.542864 0.116894335 2.4694502 -0.35553202 -6.8215933 -11.139927 0.12546375 8.489662 4.1181555 1.0572443 -1.7838423 10.95262 1.7280409 -3.8877864 -8.582576 2.293782 -2.7816513 0.91607094 4.638028	Methyltestosterone is a 17beta-hydroxy steroid that is testosterone bearing a methyl group at the 17alpha position. It has a role as an antineoplastic agent, an anabolic agent and an androgen. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid and an enone. It derives from a testosterone.
114911	0.7907505 5.287582 -2.5977442 -1.8120614 -0.488594 -5.4549856 -7.016456 1.5206844 -2.9169261 1.5970299 3.4274418 -3.781107 -0.28890276 8.008174 2.5803087 -0.92238826 4.524777 2.200232 -3.8742504 4.2711606 -4.224639 0.95078284 -2.4970217 -5.01685 0.6507778 0.037346095 -1.7696644 7.8764367 -1.6125438 -2.12147 -0.04608576 -0.39029247 2.689056 2.1908953 1.0307226 1.3015506 2.5876272 0.42247307 -1.5131062 -1.8300643 -2.2946608 1.4722868 3.444795 -3.4091191 -0.22789091 -3.7355537 6.122345 -4.5195484 0.41665336 1.05941 4.031704 -1.858989 2.114839 1.1426601 -3.7605886 0.77317137 -3.138058 -3.1166897 -4.5149307 -0.49890313 -0.55417156 0.40130424 -2.748032 2.4275994 -0.34429127 0.8614878 -2.3369327 1.1114278 -2.3731084 2.767917 -0.5205289 3.2083156 -0.124700665 -1.7118692 1.3586735 -2.5564919 -4.040432 7.403761 6.679137 6.744375 1.2795465 -2.2359123 -0.10143743 2.6884627 -0.73206455 -2.7714689 1.7503375 -5.3301787 8.700293 -4.369253 0.103342235 -5.452195 -2.4860516 0.063855365 -0.70466846 3.0737417 -3.3011487 0.5029434 -4.833294 -0.039052308 -2.2274582 -5.9416924 -4.8037744 -0.89141524 4.9392576 2.0889328 -0.8220127 -4.7413473 -0.6915171 1.9194553 -1.0639945 -3.4573283 -1.3538342 -2.1369934 8.2253065 -5.0023985 2.3532817 1.827381 3.1392744 4.525063 0.59187907 0.31047067 -2.733041 1.3091216 8.64166 -6.241692 5.0326304 4.7004786 -0.31209588 2.424004 3.849404 1.1945382 -7.6784816 1.9038775 6.797356 3.590581 -0.5220338 -2.203071 -0.47896886 5.3240857 -2.7258182 -0.2508425 0.72719014 3.5785713 5.369606 -2.8106992 -2.953838 1.5270858 -4.684822 2.524661 6.3672237 -5.5535507 -9.233215 1.5965091 -1.8104318 -1.9687955 2.3264747 -0.37230384 0.48701966 -6.4818606 -1.9564393 -0.3578812 -5.639789 -2.2110767 1.1880536 -3.4783232 7.79606 3.1277719 -1.7721407 -3.557561 -2.060999 -0.5846352 4.6743245 -0.46371448 1.5596219 -2.6208649 0.26593107 1.8730812 -4.876874 2.3996673 6.5077252 0.41188958 -4.5852885 -1.900428 4.057362 -1.497693 -4.397875 2.814928 -2.7691834 1.7280686 5.208954 -2.1181922 0.79647917 -1.9254104 -5.591028 -1.8566865 2.901136 -0.9636774 -0.28527388 1.6748219 5.8961015 -7.594703 2.3149335 1.0350308 3.1371372 3.0783746 1.1753533 -2.639004 3.2044587 2.0841835 -0.27956945 5.2550874 1.0986751 2.092508 4.1104755 2.1139798 0.65811586 0.38501886 -2.9280705 -2.0383897 4.9913187 -8.411422 -3.797068 -4.182589 -4.781148 -1.3375298 4.0461545 -3.5306308 0.6346027 -2.3356273 2.5618346 5.1139307 3.7748268 -1.1030393 -0.7147953 0.4428965 -2.205992 1.0974123 0.34210303 -1.3772848 -1.7393306 -8.00105 -5.656867 0.7509962 -2.2465696 -2.7794805 3.2206535 0.8489897 -3.4582577 0.1910491 1.9398513 6.4349384 4.897 -1.5520971 -2.7410834 0.168792 4.469418 -4.3292236 0.82396364 -5.711183 -2.7275727 -1.1767825 -5.6141086 2.0942576 -7.9055433 -2.7018795 -2.0398455 0.96602774 1.9139819 4.8034563 1.3649212 -2.6295414 -0.2320843 9.091466 8.34805 -4.888296 1.9853003 2.7718422 -3.4243197 -3.133171 -9.136218 -5.6262875 -5.8190503 5.75246 1.9238795 -4.353213 1.848644 -0.46297556 4.7552695 0.3141106 0.15507989 0.026149519 7.1688027 -2.2326155 0.8369335 -5.529322 1.6545638 -0.919844 0.76551914 5.1076536	Aporphine is an isoquinoline alkaloid that is the N-methyl derivative of 5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline. It is an isoquinoline alkaloid fundamental parent, an aporphine alkaloid and a tertiary amino compound.
52923802	7.312554 10.295483 4.9704742 -14.6382885 8.945536 -10.05657 -5.615503 12.282777 -11.274323 8.123645 16.190414 -17.322884 3.7611346 -1.7521801 -2.39466 -10.39857 -4.3003964 13.239159 -23.80342 -0.61115766 -11.53554 -9.26426 -0.420353 -26.585217 -9.439158 17.848118 -1.0551201 22.410423 -13.699784 -13.676851 1.4220873 -10.911802 -3.845342 12.026196 17.931622 13.957454 -10.345908 34.42405 -5.03185 13.561158 -6.6196327 -19.93883 -4.376805 -7.3323503 -24.06926 1.5360518 -1.3515751 4.1928973 -1.1202042 10.476388 18.514277 5.7280927 15.161969 8.9739065 13.064704 -18.68512 2.4355068 -3.6888232 -1.5030053 -9.746378 -3.007432 -24.036469 3.8276262 27.93423 13.545066 2.718058 -0.5176391 -5.5763197 10.53297 -7.074609 -0.8987392 -2.6098084 -11.099954 14.733245 -3.2418878 4.553619 -6.6710467 14.050151 4.11739 5.545386 -14.105213 -2.772185 0.69900537 13.78654 2.6916094 -0.6125943 10.478234 8.350285 29.331001 -12.829768 2.8769004 13.52805 15.648018 -5.355398 -2.5158823 -1.1451541 7.5642843 -1.3781147 14.734797 17.76858 13.485487 11.618597 -9.452055 -1.2824862 -23.16553 10.672933 5.3824444 -1.8372294 10.544116 24.483227 -13.8692875 10.680788 -21.67504 -3.459786 6.9323373 4.4904346 -5.652373 7.3766704 13.617417 20.293364 29.073242 6.3994036 -16.877787 -0.07615325 10.1631365 -41.618153 21.228174 27.829947 2.8793476 18.424046 25.935938 -18.103708 -10.10888 10.718453 16.447226 -3.1699731 11.922519 6.518302 30.985756 1.1528836 -15.717874 3.8074656 1.0296419 9.632344 27.261646 -33.884083 -8.40815 28.223831 -20.69982 2.4409542 8.864516 0.9235045 -18.600212 5.1293783 -13.0177555 11.041887 11.30716 25.869379 35.204693 -2.4218397 -21.229668 8.020546 -15.550376 -16.864408 20.344147 0.93856764 11.7568245 22.867939 -11.445458 18.160631 14.355587 22.603683 -2.279018 2.4253013 -5.4255652 -2.4546824 35.268757 9.905776 -25.081976 -28.451614 2.351972 5.2636046 -10.899694 -2.783927 16.173693 10.589806 -6.5688577 2.90133 10.763041 18.42083 7.640036 31.578934 -5.956637 -2.7420604 -1.1174152 2.28981 1.5532023 15.185244 9.949293 4.714959 -17.629673 -2.6719978 7.7328787 6.913337 8.047813 -13.905927 1.2226427 -0.9842732 1.635941 3.406278 -12.223189 -3.480875 9.651198 -20.438469 -2.7839584 -1.1123312 -12.902617 -0.120720685 22.912342 -7.5441413 -7.9715137 13.905489 -12.368732 8.703337 -40.154198 1.7215616 -12.841871 -1.2845645 -11.181071 14.977078 3.8582566 7.523787 -11.788478 -12.490247 4.174929 1.3432673 27.277693 -0.689658 -11.819902 1.3459121 -1.4462831 -5.128468 8.701684 -8.30777 8.741376 7.9016876 4.900361 -4.4923506 -6.8717 17.943682 10.735097 0.3940702 0.6697025 2.8455987 3.440374 -5.283592 12.502967 -18.302559 -15.11044 -10.683378 6.156414 -12.237027 -1.1475017 -12.101511 18.555998 -1.0433038 1.8847351 -14.812549 16.561396 -7.73731 -12.760097 -7.068195 6.427692 3.5363195 5.1978188 27.515387 -8.324338 -13.211407 16.655909 -9.968918 -7.9027815 -4.881119 -10.698585 -5.182287 19.57477 9.207539 6.3058 -4.979582 12.735806 10.970492 18.544533 7.680006 13.558863 -2.853463 12.882221 -16.193802 6.9583364 3.9846919 8.87827 12.910508	1-octadecyl-2-[(11Z)-docosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-40:1 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (11Z)-docosenoyl respectively. It is a phosphatidylcholine O-40:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a cetoleic acid.
44611401	-4.789343 10.784501 4.9983106 -3.6047778 -3.8297617 -26.977957 2.3066945 -1.1281852 13.112028 6.7595577 2.6539526 -7.0328383 -11.043532 4.8242846 4.6626515 -1.0409694 8.012097 -11.218186 -30.22888 15.963699 -8.607766 -24.156025 -16.139801 -8.360725 -9.049382 3.7725942 6.963478 10.06479 1.3362721 -10.691357 4.755656 -7.048157 2.1456351 13.571873 20.344908 3.601406 -7.772366 14.359887 1.4336886 1.5597603 -14.337503 7.7116604 1.3183479 -0.0279634 -6.0073466 -0.06015095 -1.3760147 11.105277 -5.6928067 26.554579 12.3232155 -3.6200411 13.408701 5.227631 17.848673 1.9268568 -2.580426 17.223946 -4.2747455 -4.682997 9.315512 -11.191411 4.5397005 12.038858 -10.45083 -0.4303522 10.290893 4.588167 -0.4663905 -8.305594 1.5042212 6.8648915 -17.16875 3.1754017 -0.9119371 -7.3649035 -21.090431 13.598122 1.8016105 4.9056845 -14.954721 -11.486215 -7.191843 5.5823174 9.526666 -6.8336296 11.376977 4.781273 13.7596445 -1.8421757 -0.9331211 -0.93178076 -0.76134384 8.019035 -2.9038231 0.34735858 11.738044 2.4473274 -4.0208187 -5.751299 14.4216385 -2.224934 -19.429476 -4.2260976 11.163162 2.5888948 -6.463751 3.8759027 1.2554227 9.808133 -10.508068 4.8578405 1.7882552 -2.2648299 20.202795 -13.11047 -6.352551 9.57099 13.749226 11.4923 9.120989 5.3757353 -15.362774 -5.1811557 11.620952 -22.464378 20.739017 15.182351 -15.572214 11.714722 0.6465392 10.169486 -22.32473 22.673847 28.983171 2.2446926 3.8628001 -3.8271139 28.209955 17.464 -9.887463 -1.6524966 3.922238 8.768308 28.578522 -16.259575 -10.27851 22.08864 -14.789733 1.7068291 6.6943326 7.290403 -16.470398 6.5673532 4.466684 5.925953 25.850536 14.967705 26.674677 -6.9942946 -24.95057 -1.337836 -13.42142 -1.9621218 5.6142564 -4.7279153 36.247063 9.53983 -17.225393 1.4327793 9.683781 14.924478 13.131894 -3.4594321 -5.9326797 0.88844824 24.580421 22.498655 -6.6603594 -4.622323 -12.565621 0.10659014 -15.323413 4.5564528 2.9378836 -1.8240336 1.6303389 -7.434049 7.5128703 0.54933965 12.009664 8.546079 5.4737115 5.4413743 2.457971 10.3601 7.529622 3.0633235 4.6113334 2.0015917 -0.2358127 0.17050017 7.931086 17.348904 7.39415 -1.8766503 1.4751859 -1.0877051 1.3611212 9.733639 6.0372396 -2.7560723 -8.594128 -3.1269882 -3.3978953 11.181079 -5.668128 -1.616205 9.177476 -5.6301866 -0.92166054 2.2575147 -4.0405354 15.512821 -10.734911 -10.716682 -11.967493 8.954261 1.425897 9.983491 0.9821747 4.3440375 0.76717776 0.61021423 0.14068633 0.04506348 11.437213 0.24845783 -20.481024 -11.630209 -1.5869746 0.253206 -1.4734449 -4.0114636 11.813529 0.5643821 0.23317818 -7.4784737 -6.0383773 -1.4622937 8.452898 5.162497 -7.74931 8.911916 6.5059276 8.300478 2.588943 -17.151073 -6.815552 4.837188 -8.054511 -10.29509 3.0025432 -1.2125995 2.3577788 -4.424839 9.961098 7.653491 15.7901325 -6.4170656 2.6665096 1.8892525 -0.8897439 3.015958 20.565823 18.756662 -4.229826 -8.70431 7.7776546 8.555117 -2.2145395 0.19031551 4.7155495 1.492338 13.951924 -11.740033 -8.320491 -2.1386557 16.233416 3.4131527 11.589498 -12.649991 26.205702 -5.3531384 2.6257346 -25.24313 -4.6323023 -5.3783207 13.159354 7.8895617	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc with beta configuration at the anomeric position of the reducing-end N-acetyl-D-glucosamine residue. It has a role as an epitope.
126456512	4.4935484 6.2094507 3.5237515 -12.559355 1.9114707 -7.91437 -4.932994 9.367525 -9.795849 6.2710767 9.642946 -13.624136 3.0506406 -5.421659 -3.507477 -8.213393 -1.4178557 9.481887 -13.392356 -1.3421074 -8.734337 -5.2554536 0.6972511 -21.21132 -3.7130237 12.44361 1.5270727 14.861363 -9.706399 -9.808522 0.36586124 -9.310364 -1.8311135 9.848243 12.138577 9.336893 -7.5162606 21.870047 -3.2085333 13.4730215 -3.7727454 -15.587592 -0.6035209 -4.2461805 -17.233135 0.8002959 -4.4333644 5.247662 -2.1879401 9.89402 11.997697 6.1972866 9.940405 9.903687 7.594554 -11.856443 2.9713986 -3.3907745 0.5269669 -4.672836 -2.862722 -17.371048 0.97328484 20.175333 9.759213 1.8630933 -0.6199633 -2.7593975 7.3187494 -4.8771105 0.74119973 -2.0706117 -8.541504 8.939013 -4.793331 1.037457 -1.9571884 9.548176 2.7484195 2.377107 -11.02849 -3.2580278 0.6319761 11.366427 3.697884 -0.5888807 4.7399216 5.662439 18.253273 -9.904966 4.3273835 11.106717 9.708354 -2.1808963 0.05679495 -1.9208866 2.5893173 -0.6769174 8.578139 11.022631 8.655205 7.2130976 -8.627618 -2.0395844 -15.642037 9.223892 2.5242248 0.94081354 5.9918017 15.365506 -7.9248652 8.660069 -14.52878 -2.8126225 1.0322859 -0.35877907 -2.5485168 6.244884 10.453745 15.229893 20.042747 5.028726 -8.404645 -1.2880911 6.13964 -24.52239 12.055504 18.771095 1.3141855 10.472798 19.55276 -12.194126 -6.9717984 6.641983 11.117249 -4.681275 7.210531 4.6964087 22.430525 -0.31218088 -10.902439 1.8645108 0.91571856 8.724648 16.859116 -24.839603 -7.4606533 16.580584 -12.917189 2.3394623 3.3932483 -0.3166858 -12.480284 4.2323713 -7.711832 5.0177703 9.33621 16.31252 23.774525 -1.2363319 -17.982033 4.856424 -8.324659 -12.8207035 12.015356 0.2364286 8.400847 15.614367 -8.601402 12.353283 6.481727 13.956334 -3.2609951 3.2369745 -3.7595756 -1.6305468 21.51073 8.179533 -19.289055 -21.497784 3.916012 2.6017053 -7.5520844 3.0130317 11.780191 7.4134846 -5.0381308 1.7604771 8.952802 15.319309 4.029239 22.43527 -4.6100006 -1.3412143 -2.0118449 2.6283007 3.2794716 11.455182 8.382264 2.5962443 -11.622344 -0.8567942 5.9902277 6.2496767 3.0037484 -12.528482 2.2272673 0.4329083 1.4760787 2.078529 -8.371623 -0.79336107 8.436151 -15.843274 1.7540553 -3.3238432 -11.189475 -5.035636 14.477832 -5.4918404 -5.7676735 10.8949795 -9.817351 8.381733 -30.47073 4.4434342 -8.211412 0.6276793 -11.596187 11.3624735 1.3804243 3.2973933 -9.406616 -9.079825 3.2877004 1.5183505 19.966852 -0.96034235 -7.0796285 1.1458395 -1.6025697 -4.3396378 4.714024 -4.159655 4.791171 4.940009 3.872561 -3.0174742 -7.635738 12.91644 11.303233 -1.8930486 -2.9070375 3.5001304 2.8465316 -4.640003 12.044176 -11.289992 -11.009807 -7.724236 3.9877183 -9.796668 -0.9839742 -6.686847 9.435428 1.419987 1.184624 -10.2013855 13.1798315 -5.572626 -9.16674 -6.5534635 4.262755 5.771271 1.1121681 18.030024 -5.3733296 -6.0422306 10.815289 -7.9246764 -10.071473 -0.15782613 -5.3829613 -4.451877 13.9384 8.104079 2.839448 -4.315775 10.297922 8.899574 14.694211 5.4023986 9.521129 -1.0840437 5.5665026 -12.321416 9.383774 -0.07300754 6.6278796 8.6257925	13-[(9Z)-octadecenoyloxy]octadecanoate is a monocarboxylic acid anion that is the conjugate base of 13-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-[(9Z)-octadecenoyloxy]octadecanoic acid.
92136166	5.8131776 20.345064 3.5461013 -6.320179 5.5240097 -24.853878 -3.473744 14.449247 5.4376674 14.232561 15.858165 -13.881916 0.59847534 9.379649 6.6165733 -8.484483 9.06146 -1.7071197 -34.079517 13.937614 -18.390642 -17.713776 -19.295181 -16.244696 -16.754116 4.7949014 4.892799 19.4688 -7.6446023 -14.825328 -0.4966067 0.48430178 3.7171419 16.329468 20.364944 7.903593 4.3641033 17.643091 1.3269079 2.2785876 -10.893162 2.2189023 -4.836719 -8.456918 -18.723848 0.32379615 7.2758145 0.36928105 -1.6391637 10.280575 20.41191 -1.7699261 12.2698765 11.884839 18.126934 -4.4926615 1.9734428 -1.2299236 -8.315096 -14.211149 5.0598297 -11.69683 11.622451 17.829744 -6.7858257 0.42563647 6.031004 0.7430356 6.3719754 4.473713 1.4974929 8.293136 -23.085045 8.816081 -1.0017511 2.9717991 -19.356716 9.343806 5.8221016 5.6493344 -8.786504 -8.515778 -1.3707205 10.258017 2.0731056 -3.1359868 11.810285 5.259506 16.156883 -10.215399 -4.528767 -1.5017089 7.785812 4.88193 -6.0918093 -0.48075017 15.651912 -2.8696198 6.253611 1.5596108 10.410559 8.215339 -12.527972 -2.023722 -0.67154896 -1.8865265 1.0796559 -0.51316637 6.5915 21.903471 -17.511019 -4.448257 -12.669943 -3.4781828 12.704695 -3.8309424 -3.3670554 3.193553 13.642248 14.333142 16.66497 -1.2084098 -22.353409 -0.1454031 10.79779 -22.066969 29.418085 14.975004 -4.2512875 21.477833 12.8890085 1.7311486 -19.64834 20.87095 27.613472 0.20045927 7.09282 1.2000645 28.900074 18.421732 -2.3484664 -5.5506163 3.8041542 16.787804 27.225561 -24.905306 -7.3084273 25.465439 -24.899136 4.5733986 14.141374 0.2190314 -25.231117 5.399114 -5.761564 4.708838 19.99314 21.349619 25.074818 -13.189563 -15.966087 1.4327756 -22.262377 -10.477246 7.6447673 -11.457785 30.755085 12.731787 -17.069687 -2.693351 7.093377 13.115804 12.293429 -5.100752 0.2509099 -6.4948363 25.002241 11.221105 -1.5550655 -3.767108 1.1507703 -2.4513073 -7.4654975 -1.3648379 16.068785 1.6597834 -2.688676 -4.5674367 2.3308914 -2.47373 15.202566 12.204357 4.8458304 -5.5182986 -3.8039577 8.024218 4.6089087 -4.295939 -2.3544345 -1.1717719 -7.1573334 -9.933935 12.380445 16.786488 1.4932138 3.7441604 3.2402308 -4.2642846 12.315662 13.735103 3.7842705 5.014767 0.107856035 2.8325777 2.27324 12.55158 -4.9319344 8.06482 12.783337 -1.0393937 -3.7828908 -7.34239 -8.945636 9.254774 -16.854439 -8.899306 -6.32856 2.356347 1.8870715 -1.8340812 -0.07939769 12.496769 -7.2179985 -5.759818 -0.26343107 2.7787213 16.801218 -5.1588006 -4.716832 -6.8640947 5.5435295 1.7474662 -0.9792927 -5.5639668 10.608995 -2.1042056 1.2458171 -8.743076 -4.461189 -0.66085994 14.039992 8.047736 5.1607733 0.8078868 -2.1059527 7.8155637 4.217098 -20.383444 -4.9305787 -2.3403406 -3.8667147 -10.148064 -6.0966077 -2.8027744 5.692739 -2.5389826 9.725498 4.287505 9.186898 -6.437621 -0.12777783 4.931624 12.978388 -1.8696387 21.386477 5.2350917 -3.3736444 -11.973534 0.6702604 2.6380832 -0.101542585 -4.33607 -8.363714 0.75652647 12.356878 -10.611596 -0.24725552 -6.5324507 10.015889 -4.2507606 15.688847 -4.3496842 15.804869 -5.933832 1.5929248 -18.16592 -2.5573878 9.035569 6.8967133 7.1074386	2-methylhexenoyl-CoA is a 2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexenoic acid. It has a role as a human metabolite. It is a 2-enoyl-CoA, a methyl-branched fatty acyl-CoA, a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a 2-methylhexenoyl-CoA(4-).
70788958	-0.9464717 4.6002035 -6.0816464 -3.4677646 -4.8896003 -5.559161 -5.20361 3.1665387 3.3654327 2.5170164 7.819606 -10.988871 0.93708587 16.594204 6.830943 -2.6013587 9.431443 0.4594731 -15.729876 2.4307742 -0.6220719 -13.44627 -2.0424619 -0.63074964 -0.48470464 -0.6594738 -1.4229735 12.804494 -2.9710395 -8.083893 0.1733055 -3.426284 3.481031 7.530561 3.8219671 5.925535 -0.89510053 3.3671916 -1.159175 -2.4261458 -1.2027383 2.5847955 5.348829 -11.760641 0.34256172 -4.2763214 5.4146647 -3.7098415 2.5107605 6.1543245 7.2453313 -3.8878706 4.771414 6.2679873 -0.7808231 5.303499 -7.4980407 -3.3361835 -1.4675218 -1.8018786 1.845277 -3.5039124 -5.992731 4.1471257 -2.1963477 -2.4945686 5.2319884 8.795352 -3.1376133 4.082857 2.4529176 -2.1978328 -4.482732 -1.7519732 0.46631253 -5.927063 -5.7467685 12.370475 11.196328 10.640682 1.6144075 -3.9330893 1.8383287 4.392636 0.57342845 -1.731136 1.344229 -6.36492 12.28049 -6.3418975 -1.7907069 -2.944153 0.16578007 -1.5894148 -0.7679647 6.0666847 4.59465 5.144305 -6.083946 -1.4296012 -0.5891953 -13.461187 -10.9067 -0.87821823 7.5010085 2.6367893 0.75674254 -6.9943476 1.3824248 0.39521655 -6.1920567 0.7597361 -3.2049367 -4.1399374 8.361714 -1.8120475 1.4455403 -5.29024 3.8064616 10.251296 3.8435793 -0.6249087 -5.4711127 -2.4616613 8.855892 -10.555049 9.16203 2.1051335 -3.3340392 6.054821 4.6261287 0.3345558 -9.3857355 -1.2661972 13.55898 7.0644393 1.1370854 0.25178474 6.243322 13.659622 -4.228555 -2.2378545 -6.508787 3.304194 8.356989 -7.4739723 -5.807702 1.6131097 -7.9058566 -3.284092 4.3689275 -4.0494285 -20.190592 3.4962666 -0.91406375 -1.2780039 7.148194 2.526143 -1.5415652 -8.252678 -0.6417955 4.6091523 -2.1158617 -4.8103466 4.386737 -1.1422784 11.349731 5.912915 -6.1774836 -7.9653215 -0.34007072 5.707472 5.571399 -2.9223638 -2.3084817 -3.3848517 3.004952 3.7255955 -0.8547834 5.995141 0.50939 -0.50409985 -11.236964 -6.6018453 0.90196896 -3.1791458 -12.335906 8.763112 1.2636043 1.3094727 5.0390606 2.5393739 0.86673677 -0.91111535 -3.192975 -3.141322 7.364312 -4.6493664 -0.78449005 -0.12464068 -0.59834015 -10.218593 1.5768533 7.132687 -1.4430373 1.9263586 2.4532018 -6.663317 6.9978724 2.5733643 0.28581688 9.529003 1.3528793 -3.6543753 3.8776004 -0.7501149 -0.6577381 4.874694 -0.4526608 -1.0051032 3.1524467 -9.57502 -4.9959545 0.22374102 -5.9084926 -5.3226633 8.233058 -5.3221965 4.1328583 -5.4572554 6.57294 9.570995 6.938512 -6.659277 -0.7257288 -0.12399321 -0.9117792 -0.6867722 -0.29245767 -8.231199 -2.5132854 -5.094828 -9.688659 2.1713932 -1.2508162 -5.341528 4.492684 1.3686059 -3.632577 -3.8043706 2.9835958 7.0368357 0.0072048604 0.45325232 -2.4156797 1.8875217 4.914402 -2.5863082 2.0804915 -6.9572935 -1.2758062 -7.58491 -6.6167903 3.5374265 -7.7781005 0.65267587 2.720798 1.7865598 -0.56846476 2.0007484 4.9690146 -4.391165 -0.74002385 14.213362 6.1120043 -3.4782395 4.7697783 10.273995 2.1408954 -4.210371 -15.197642 -5.861281 -4.5096407 8.149784 6.686763 -6.7543607 -3.2360902 3.060213 10.596268 3.3283775 0.7816917 2.0263925 11.000752 0.19996488 -0.1720408 -9.7163515 7.1777573 -0.9638014 1.3293641 8.196269	F-9775B is an organic heteropentacyclic compound and polyketide that is 11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione which is substituted by hydroxy groups at positions 1 and 7, and by methyl groups at the 3, 8a, 11 and 11b positions. A cathepsin K inhibitor, it was first isolated from Paecilomyces carneus and subsequently obtained from Aspergillus nidulans cocultivated with a soil-dwelling actinomycete. It has a role as an EC 3.4.22.38 (cathepsin K) inhibitor and a fungal metabolite. It is a polyketide, a member of phenols and an organic heteropentacyclic compound.
49859674	0.50233334 11.876831 4.1260242 0.57290375 0.6685065 -25.06184 2.2872229 0.7138516 15.806699 5.5457406 -0.406309 -7.0217443 -11.266 11.576368 5.7924647 -0.85337794 7.7279496 -8.191833 -29.945515 14.8577795 -7.8854156 -18.116777 -14.278661 -5.7560205 -13.493403 3.1342711 1.4675552 8.919894 2.1060061 -6.0003796 2.9664216 -0.5269411 4.731768 11.376114 22.510908 -0.83388776 -4.1928535 11.254114 0.6944879 -1.8216708 -15.879368 5.151047 -2.580672 0.39485738 -5.015027 0.9030086 1.2660216 6.1774025 -2.2333822 22.862133 10.177684 -4.685212 11.205832 1.3617201 17.938328 0.23695403 -4.7145967 10.699716 -6.0466886 -3.0923717 5.708597 -10.145526 1.7400117 9.551068 -6.514601 -1.716417 4.392532 5.432616 -0.09618977 -10.17404 1.0495864 6.184445 -11.650862 6.7788997 2.8682983 -6.197813 -19.833414 15.076537 -0.58652186 2.3871293 -9.058573 -9.604125 -5.260411 2.2996557 3.4023366 -2.2151468 12.566016 2.6687555 9.490271 -5.4704742 -1.0452192 -2.353362 0.39819297 1.8608084 -3.4782457 -4.663746 12.241643 1.9206486 1.8588903 -4.9049163 11.742994 0.47033986 -16.635794 -1.5147779 12.1591835 4.4806747 0.12749442 2.0903025 3.1776276 5.855912 -9.684919 5.8542523 5.506455 -2.0228863 19.122358 -10.994111 -6.0273204 4.593294 13.762482 8.317004 12.089903 3.158986 -17.192228 -4.5271587 6.787334 -23.060997 18.37308 10.792385 -15.442519 10.517308 -0.6737028 5.1741467 -14.401717 16.995022 27.142601 5.0494833 10.021425 -3.4855554 16.904871 16.881418 -7.6052203 0.43471527 4.2252593 4.5518827 25.486946 -7.3927875 -9.308369 20.032316 -15.847719 3.3130994 12.76888 4.7975016 -12.8710165 2.8054397 -1.0977035 8.825217 22.674444 12.72297 22.050291 -6.616726 -20.405615 1.5683198 -11.860156 -0.5223992 5.704166 -4.0432315 34.457806 8.277956 -12.249516 -1.9657174 10.635613 14.281114 10.263047 -3.890457 -3.6479082 1.5603311 15.3360615 12.512811 -1.5460451 1.4420921 -13.100204 2.1340983 -12.687406 -0.55759954 3.0732882 -3.9834032 7.421051 -11.443098 2.7780676 -2.989145 8.188163 7.5291495 3.8344107 6.4584723 0.17853582 10.529046 2.5651667 0.9056832 0.07633145 1.5647306 -0.19346322 -1.4870665 8.0210495 15.592822 8.326581 0.7519373 -2.9403605 0.2204679 1.0699502 11.486029 4.142854 -2.447937 -10.450874 -3.1125283 -6.85602 9.750897 -1.3564925 1.8176178 7.0017 -8.2053385 -3.6007771 -5.231117 -0.7132566 11.370434 -3.8743806 -13.286669 -11.41962 2.340787 6.408816 2.008781 2.0152194 3.5957096 3.3860636 4.363354 -3.985801 0.7235743 14.45477 -0.60555804 -14.6662855 -7.3106084 -5.0176196 -3.2558959 -2.717375 -0.727025 12.06951 2.433541 0.64214635 -7.8475113 -1.8943245 -3.5586677 4.094463 3.8801923 -7.313825 6.8697047 8.12856 11.985546 -0.6694865 -19.077663 -8.199467 5.408234 -9.8802185 -5.9485264 3.1844175 -0.3792267 3.126902 -5.4743357 9.023022 3.7475996 9.616293 -0.7303539 1.3783607 2.4309125 1.4767745 -2.7907782 19.347063 17.868624 -0.9323237 -10.924691 6.4735413 7.7830944 3.8394294 -6.2845526 -0.000165537 -0.15060517 10.315246 -12.504636 -6.930578 -7.5748496 13.132871 3.2009604 3.1168313 -8.6120405 20.742283 -2.1651714 4.695605 -16.639238 -3.473687 -4.371983 9.010587 5.461367	3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose is a xylose phosphate that is 3-O-(6-O-phosphono-alpha-D-mannopyranosyl)-alpha-D-mannopyranose in which the dihydrogen phosphate group is condensed with the anomeric hydroxy group of alpha-D-xylose. It is a conjugate acid of a 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose(1-).
70697753	5.081343 4.392874 -1.5660237 -4.18586 -9.64126 -4.687105 -7.0378 -3.5339105 2.2591605 9.072154 13.771097 -10.842362 0.17116047 14.226649 5.4223304 -0.9840013 15.39739 -3.333551 -11.1947155 6.8103533 -1.8337166 -12.944469 -7.0338984 -1.269807 -9.006778 0.24265093 -0.72156674 16.710854 -2.015488 -10.944966 1.6064855 -0.08774643 -2.5406332 8.122272 11.03658 2.5532775 -2.8530455 7.88134 -1.3366047 2.4253597 -4.682879 7.914536 15.306141 -7.598819 -1.0283067 -2.8570232 0.27725998 -3.3278153 -3.9722996 4.3547297 9.973767 -9.148286 2.917245 3.6512103 1.8169657 11.173866 -1.0121441 5.7924247 -2.6426334 -1.6654981 6.842534 -7.8936033 -5.7377954 17.228455 -7.0395875 -3.643002 3.0929036 5.41703 1.890526 -1.7965305 -3.847518 1.4269276 -10.649719 -2.557354 4.2011676 -4.9414215 -2.4166963 13.660219 5.9257026 10.59283 -4.5222936 -4.9385686 -1.6222444 11.2455435 5.010695 -6.3431597 -1.6639941 -6.9245353 13.912819 -3.2467957 3.681304 -0.9281038 -3.0373223 5.399249 -0.13597237 7.8294487 0.48493484 2.125465 -8.655684 -4.8253713 1.4364989 -14.10313 -7.1410174 -0.37070575 4.4198995 6.6910257 -5.2237663 -15.481392 -3.7418418 10.881784 -7.1101847 4.5019994 -3.4715352 -2.571195 9.216442 -3.4484107 1.7000141 -2.2933218 4.5935225 9.188151 3.6445684 3.7800083 -2.5775402 -2.9749491 11.009542 -14.166258 12.069656 2.9441335 -1.4264446 9.69054 2.9956279 1.1085265 -14.414573 4.764355 10.036512 6.514506 1.9647433 4.116827 14.90324 10.581959 -7.597966 -0.7109902 -1.2616289 4.717034 4.285076 -13.04829 -9.438968 4.4414735 -1.7707624 -0.16154648 -6.69773 -2.756674 -11.095066 4.821836 6.825758 -0.817781 3.8063622 6.5265 9.579946 -6.435422 -6.794167 2.5667093 -4.660782 -3.5622764 -8.861151 -0.26751992 12.565525 6.7435184 -11.711996 -3.110389 3.8570557 8.741435 -0.20491278 3.5468423 -1.3284916 -3.2337055 1.1628041 9.461333 -2.8840528 0.7517485 -2.3321116 3.028407 -10.877005 -0.8946722 6.436732 -1.1462266 -14.812761 6.873566 0.5602252 1.3948855 9.4097805 5.202546 6.6914134 -9.263989 5.2062163 -0.8347984 13.576122 -3.646492 3.1342323 2.557876 0.2028356 3.6299756 4.771679 11.380898 2.6990573 3.9584112 9.489543 -1.4464929 6.144048 7.134854 -0.2400361 0.23447573 -5.984924 -8.618032 7.0773525 0.4904503 -1.9399291 -2.0892193 3.872769 5.385868 7.22339 -4.112509 -7.9180136 -0.6257171 -4.3847117 -7.72291 1.4918296 4.0077662 1.8695341 5.9173303 2.3375063 7.099455 2.0365882 -9.7719345 3.3388312 4.796878 1.4775093 -2.4990053 -4.8010936 -13.250244 -4.083877 2.299737 -6.827559 2.594163 -10.533787 -6.285159 0.12937082 7.5823026 -6.6257997 -6.3833456 2.0031776 1.6781535 -1.169131 -1.2216527 0.96778965 8.328605 4.0453043 -2.96745 4.4321856 -4.1169004 -8.841243 -1.903408 -9.380335 1.2475278 -5.6987767 -4.2983103 2.1624353 0.20113203 3.7966769 -4.519021 1.1041088 -1.9481463 -1.6790454 16.672125 6.499807 -3.8371475 -1.94891 6.2124286 -2.5321004 -6.3629713 -17.535019 -2.6805503 -4.666047 3.2569356 1.3282812 -5.093056 -7.75729 2.2447748 9.936207 3.07413 8.888924 -0.6076931 14.761547 2.8764467 -5.1691957 -14.220304 1.4895868 -3.2979848 2.7674217 10.167804	Dzununcanone is a tetracyclic triterpenoid that is 3,24-dinor-2,4-seco-friedelan-1(10),5,7-triene substituted by methoxycarbonyl groups at positions 2 and 29 and an oxo group at position 4. Isolated from the root bark of Hippocratea excelsa, it exhibits anti-protozoal activity against Giardia intestinalis. It has a role as a metabolite and an antiprotozoal drug. It is a methyl ketone, an enoate ester, a tetracyclic triterpenoid and a methyl ester.
70134	-1.4179989 3.5796635 -1.6783202 -1.6769092 0.08025359 -4.7208014 -3.141154 1.3750788 -3.8493624 1.2699194 2.4860437 -3.2654274 0.28499788 0.893366 0.5999865 -1.1169605 -0.38018322 -0.08326475 -4.599792 2.9105978 -2.8454986 -1.5846784 -0.18779242 -3.0561252 -0.035692804 -0.18129307 -0.56701726 1.545416 -0.90598786 -3.420889 -1.1800618 -1.3678908 1.416827 1.6836507 0.008462992 2.4845674 0.6897325 1.157406 -0.34781277 2.2432995 -2.9442098 1.900389 1.4617528 -0.87753373 -3.1372628 -0.81124574 2.4776273 -0.70712453 -1.8145653 1.3823947 3.5675135 1.3001313 -0.042078972 0.33480498 -1.178579 -0.14960799 -0.56869483 -1.5218496 -1.8882213 -0.63079417 -0.7986441 -0.70256984 1.5295771 2.3289368 -1.8148724 2.6613119 0.10520722 0.51511854 -1.3539784 1.5645844 0.2966649 3.6216972 -2.091987 -0.0019340664 -1.3757173 -0.80348706 -1.5595956 2.2193177 0.83495426 4.0468626 -0.06977865 -1.9441748 0.615731 1.1483908 -0.69878936 -2.2473655 0.78090906 -0.5562187 3.3866954 0.62109345 -0.7261998 -3.772719 -0.944082 2.510727 -0.19970721 1.497172 -0.65538204 -0.50938654 -4.605193 -0.39282447 -0.05773573 -0.73639196 -1.9409994 -2.181652 1.5257313 -0.3901626 -0.7051879 -1.3020067 -0.1581791 -0.236958 -0.44418472 -3.7349613 -3.0293663 -0.87367654 2.4480925 -2.0625286 2.9261491 1.3882877 0.037279397 2.3516352 -0.7385988 -0.52720565 -3.396336 -0.7000819 2.945068 -2.3162699 2.1942186 3.6644385 0.22682488 -1.1985538 3.458892 1.1685652 -3.381134 1.4551237 2.7711143 0.7901773 -2.4716015 -2.5780559 1.7347606 0.24325451 -0.9349012 0.25485796 0.5805134 2.2054594 6.953885 -3.710666 -0.9562706 1.2599514 -2.5997689 1.2715905 4.4581246 -3.5140278 -5.3206997 1.3660021 -0.03718759 0.83892107 2.604897 0.15215272 0.54887664 -3.7752795 -0.732393 -0.66286856 -1.6776811 -1.6413127 1.1334163 -2.0925198 6.6887484 1.8333354 -1.1071503 -2.179601 -1.341878 -0.5651171 3.26445 0.3820195 1.6011989 -2.3350534 4.520177 0.62430584 -4.4649673 -2.4653468 4.4406815 -1.0786127 -3.8246946 -0.36809587 2.924466 1.9373901 -3.5479317 0.5809339 0.13839045 0.27574176 4.3832674 -0.17104697 0.7801444 -2.9046273 -3.077317 -0.52707607 2.645112 1.1467968 -0.28836727 -1.1656625 -1.3882711 -4.0175076 1.1670214 1.6161189 0.8007101 -0.2856647 1.5475416 -1.0152527 3.4006774 1.8366617 0.9733278 2.7814467 0.020192161 1.3646076 2.8332508 0.8149572 -3.1090143 1.3603333 1.1334398 -1.5869741 0.87817156 -2.5408597 -2.9970806 -0.7742088 -5.6465654 0.60668015 1.0826614 0.17016461 -1.6323388 0.34862652 1.1195987 5.2742615 -0.37219402 -0.7936664 -0.86361676 0.18856876 -1.0364345 -0.0840269 0.1600107 -1.1323818 -0.086015955 -1.5328192 -1.2811188 0.51877743 -0.497545 -2.5332234 0.17970967 -0.8021858 -3.018839 1.2334921 1.9380511 3.7794516 0.4094379 -0.039448008 -2.3974226 0.93344593 2.3856344 -2.3870559 0.78533244 -1.4486804 -1.465625 -1.8159965 -2.2047007 0.7659435 -1.7047638 -1.1667519 0.34984177 1.0260398 1.3642876 0.9476521 0.06796096 -0.70683426 0.69454646 3.644435 4.9563546 -1.9959329 0.8313807 1.489955 -0.90983796 -0.97317535 -3.7667196 -3.9896553 -1.6951909 3.0898566 2.6878605 -1.5969533 2.5578208 0.39227676 2.2122731 -0.7049951 2.9960635 -0.99419516 2.8530798 -1.937897 -0.26801816 -3.174052 0.33859253 0.482149 1.0636055 2.152762	D-alpha-phenylglycine is the R stereoisomer of alpha-phenylglycine. It is an enantiomer of a L-alpha-phenylglycine. It is a tautomer of a D-alpha-phenylglycine zwitterion.
5283501	7.347021 16.91573 3.8736258 -13.03592 1.2116084 -14.407202 -8.309555 9.785137 -12.528726 10.168494 20.029074 -15.284758 6.356276 -2.9890733 -1.4471385 -7.9441967 3.8025298 12.667288 -24.72212 3.936312 -8.755273 -6.4741797 -0.09971149 -22.466497 -9.746446 12.02183 1.0490928 19.96212 -12.807345 -13.789219 1.1321524 -10.158125 -4.8331714 11.709707 21.522127 13.472103 -5.6107316 25.336935 -1.5403254 12.618786 -2.9141836 -15.465563 -4.9920735 -8.334483 -21.840572 2.8374171 -2.128757 6.4140043 -4.689826 11.209494 18.85068 9.651125 12.553489 12.469909 10.874335 -13.820834 0.30320394 -1.3399434 -1.924732 -9.31398 -2.3350759 -22.156078 3.7191107 28.464605 6.2627687 3.821897 3.4408555 -2.2576878 11.665151 -7.9641447 3.8476238 -0.6864561 -13.22899 9.36146 -4.6832156 4.311659 -7.849837 16.006462 5.932913 7.477153 -12.634326 -2.451766 2.1458972 17.59301 4.5629597 -1.8389078 5.0032415 7.039179 25.14269 -15.737216 3.9795868 8.759602 14.250409 -2.7229195 -3.382547 -1.0808201 6.0807104 -2.196142 9.746075 11.5149555 12.8192005 8.194363 -11.67191 -3.1854472 -19.10451 8.1117525 2.651192 0.23980176 7.2147617 18.530937 -9.66013 4.461125 -20.946583 -5.2370095 1.9435374 2.9281886 -9.719194 10.632341 14.629812 17.822088 25.901876 4.190002 -9.116166 -0.9015011 14.308646 -35.0116 20.952541 27.491507 -2.222793 18.798204 23.532698 -12.738287 -10.959374 10.664268 20.354124 -6.219005 8.254432 4.8929133 28.932407 5.6072707 -9.905651 0.43187365 1.585609 10.047531 25.110167 -33.470676 -9.07252 25.51998 -18.760479 2.1257086 5.884748 -0.46238643 -19.550602 4.7894225 -8.4540825 8.454783 11.123355 23.499527 32.170765 -5.8797383 -23.96795 6.9549036 -11.022342 -13.743291 17.283728 -1.1659123 15.289428 20.389637 -11.793449 13.39322 7.743922 18.008251 -0.59389013 3.6663687 -4.208037 -0.18709493 31.861746 9.822651 -19.905548 -20.582134 2.4465976 2.8985975 -11.508177 1.7058272 16.88085 9.075537 -4.446215 -1.0294566 11.184937 15.091022 5.9065733 27.199171 0.6322945 -4.4612203 1.0018913 6.5809 8.494243 11.810563 8.631511 3.3014536 -13.171387 -0.67088026 7.7562094 6.21463 6.987859 -10.908082 2.9020996 -3.3539681 4.1172748 2.4950154 -8.345599 0.65589106 11.292834 -17.649061 3.0075796 -2.2863686 -7.4120827 -6.8435016 21.362719 -6.826053 -9.60631 15.473552 -13.659715 10.996896 -38.01675 6.2138166 -15.553386 0.033437733 -12.699804 13.149225 6.9085474 8.0640545 -9.491537 -12.655427 3.9700904 1.9402429 25.770199 -3.1895804 -13.69318 -5.6378913 -1.8805054 -3.1611385 6.0507936 -6.105333 5.119875 5.4170666 -0.24782243 -3.4609714 -7.248565 19.98837 15.741946 0.879779 -2.6446898 2.17732 5.421076 -6.2995167 15.827292 -15.794384 -14.194699 -8.059082 6.531498 -12.2957 -2.922784 -9.754225 12.324319 -0.1154727 7.6398797 -9.887059 16.929419 -8.565149 -10.998199 -4.357938 4.249453 3.2306554 4.1051893 27.074125 -6.8814564 -8.5513 15.239255 -7.9711194 -10.608139 1.795311 -8.710841 -0.6290165 18.602634 9.628101 5.234167 -8.316791 13.987645 10.758213 17.106018 1.6914101 14.125718 -3.7703564 9.532768 -11.072448 6.2377615 1.0807261 6.761053 9.745339	1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl-L-serine in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It derives from a heptadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-).
443210	3.7741795 14.242383 0.17801386 0.94100845 1.5048919 -19.244133 1.9712529 7.4344225 14.126246 3.543477 3.938525 -8.765417 -5.6018305 15.637318 3.252901 -2.1999338 7.932077 -2.998173 -27.214476 14.1984005 -8.199179 -14.741962 -12.913527 -5.1620765 -11.010777 0.5855509 0.0027990192 10.572328 -1.2845598 -8.467109 0.30687177 0.77489275 4.982457 9.970255 17.663805 2.4684505 0.5961849 9.766499 -2.007266 -3.7851286 -8.574668 6.1335907 -0.8619659 -4.7143087 -8.165827 1.8656291 3.1870153 3.2994778 1.5556253 10.522815 11.404248 -5.733035 7.641416 5.028276 12.291941 -4.3225713 -3.8552554 0.4631292 -8.256916 -4.201408 3.0292623 -4.535595 4.2671123 9.410328 -6.5251937 -0.044451512 1.7747959 5.8386135 3.2492762 -5.0909753 2.5874658 5.761784 -12.424939 5.1672673 1.0711782 -3.1499517 -16.077608 12.33822 3.4732275 4.655727 -5.7895546 -9.632097 -0.06987271 3.7439616 -1.4637939 -2.0867476 12.827998 3.322415 9.490505 -8.120491 -2.6365647 -0.56071705 2.9346676 1.7776778 -5.0298595 -0.3359598 10.909506 -0.1939429 2.702532 -2.9235067 6.4624567 0.9879171 -15.406751 -1.9309516 8.578168 1.2780019 2.2901368 -1.7229445 2.575086 9.665688 -9.768652 0.4988665 1.7736932 -1.7102852 15.146086 -6.701391 -2.4028964 0.6724448 10.920247 7.40921 11.424683 1.4994216 -19.884985 -3.290679 7.8642526 -18.305092 18.387407 8.514999 -6.6626296 12.1133375 4.3578796 4.115418 -16.003147 14.691701 24.852379 2.7327123 12.699989 0.5422405 15.29068 17.377668 -2.3642912 -2.027669 1.0028629 6.586168 23.388577 -7.1269073 -6.5441337 20.174862 -14.384722 2.605075 12.557747 4.0661316 -20.255121 0.18968132 -2.391688 6.2376704 18.709566 12.897474 15.123212 -7.531215 -13.606873 0.41539526 -18.931198 -1.4872112 4.4164433 -8.053541 27.779022 7.772082 -11.374232 -3.294464 7.854396 8.943632 11.069931 -5.346221 -2.0256834 -2.2234552 16.349575 9.919292 3.8645988 5.232287 -7.0253925 1.6499205 -7.2356043 -0.54914516 5.90106 -4.349403 2.791163 -6.1507626 1.2978346 -4.0566955 9.084791 7.2216835 2.802293 0.41400623 -3.2036748 9.207973 1.8222177 -3.2671037 -4.0033784 1.6665592 -2.590335 -5.4491096 7.6360016 11.978889 8.07328 3.8431776 -0.89748836 -4.0230346 4.445399 10.574923 5.6736617 1.3746054 -6.7982297 2.6896148 -3.5754194 6.641117 -0.50152546 4.935482 5.5165505 -6.4040737 -5.4825373 -8.790341 -3.5348825 6.260123 -6.4721375 -11.823504 -7.505389 -1.6746749 4.103374 -2.7294524 1.6491604 6.2459083 1.6461562 2.7651207 -5.6085744 -1.0741819 11.998515 -1.073206 -8.21453 -6.04729 -0.45334706 -6.0602865 -4.9285192 -1.9483142 8.709113 -0.9210856 1.6711161 -5.073728 -1.6985476 -1.9497414 5.617813 5.564857 -1.0183387 2.9617085 3.8136497 9.502366 -0.5770519 -16.368301 -6.133456 1.4888045 -6.0402613 -4.4418283 -2.029018 1.1836116 0.6883397 -4.773794 5.956904 0.6001267 4.0666814 -1.3717418 2.497435 3.816497 3.4519942 -5.0356874 16.014305 10.895553 0.96383524 -9.973196 2.8108613 3.8613691 2.63834 -7.6293554 -4.359563 0.6621016 7.3938155 -12.481603 -4.3000035 -5.370912 9.843845 0.72548234 0.8357457 -8.002022 17.681871 -5.0882297 2.0780628 -12.259739 -4.637954 -0.05738747 4.948394 6.255255	DTDP-alpha-D-glucose is a dTDP-sugar having alpha-D-glucopyranose as the sugar portion. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dTDP-alpha-D-glucose(2-).
102571803	2.3546162 5.666402 2.2433677 -2.0331628 -1.0298451 -6.3496804 -0.50427425 3.1558006 0.6091567 2.895171 4.174727 -2.818027 -0.904998 -0.26879847 -0.57613873 -2.062049 0.3699723 0.30287755 -5.978008 2.4132252 -4.6097326 -5.1797247 -3.7240977 -2.9825504 -4.2512984 1.304506 1.1310902 2.9478414 -2.5661154 -3.0529382 -1.3724586 -2.2479575 -0.3845238 2.2059894 3.9663897 3.4088278 -0.14225237 3.8018258 -1.4094584 2.249783 -3.096523 -0.3642513 -0.57193106 -2.428855 -2.7267907 2.3946931 1.7573493 0.4278404 -2.0253606 0.7274297 5.4165545 -0.034824528 2.6872933 1.8855451 3.7920737 -0.98731333 0.33995157 -0.28968695 -2.5744936 -2.1389806 0.7356183 -3.133347 2.0271149 3.0011344 0.1812436 1.1172242 2.5787835 -0.37845474 1.7206606 0.09118483 0.80957896 3.132476 -3.0937555 0.64455867 -1.2694474 -0.3443758 -3.668124 1.2440664 0.5885122 1.2930814 -1.7982424 -3.4033473 -0.91038674 -0.46684545 0.49719024 -1.5562772 4.2465477 3.2295768 4.435827 -0.04310313 -0.2601604 -0.28564134 0.9580739 -0.23588198 -1.6551524 2.3773878 3.834238 -0.63452935 0.44730484 0.72789514 3.728204 1.9306867 -3.2276175 -2.8280623 -2.5360827 -2.1598942 -1.6200734 0.29461074 1.9265189 3.1161933 -2.7903259 -2.5427911 -1.5278314 0.58257115 4.292002 0.3841006 -1.5217825 -0.68563306 2.4292457 2.006444 4.117563 0.44776618 -6.969991 -0.07825109 1.3129077 -3.855223 4.611107 5.4620686 0.25041267 2.8660998 2.958 1.1684825 -4.036824 3.105293 5.114947 0.9029645 2.8764327 -0.08986977 7.001191 1.1391892 -0.8090011 -0.41557384 -0.8515392 3.4136553 5.798386 -6.2489805 -0.026938736 5.1977057 -2.0170481 1.3016022 2.3624845 1.4331715 -4.9057345 -1.499751 1.0826919 2.1389427 4.8222632 4.7979403 4.300598 -0.5086184 -3.8142104 1.8429539 -2.9760797 -2.6970088 1.3860697 -2.3803656 5.2431583 0.614977 -4.92007 1.2747568 1.7849061 4.6110187 2.2343943 -1.9512836 -1.7603185 -1.5005167 6.4506345 4.3762374 1.1658072 -3.6931617 -0.7343169 0.27009758 -3.5626686 0.23045501 1.0308583 -0.21096095 0.87019473 0.20756528 2.0605261 1.4769937 1.6852152 5.5869236 0.9919522 -0.63679725 -2.0064578 0.83182716 2.851511 0.81680334 -2.459633 -0.74565744 -4.097372 -0.86652833 3.2324948 3.6309264 2.0853472 0.7574934 0.21241273 1.6984015 3.095164 3.782146 0.9751776 -1.1572471 -0.85072064 -0.8574265 -0.95905775 0.06833893 -1.5759054 1.0283381 5.5563416 0.026751086 -1.8869712 0.5821542 -1.6035066 2.7974005 -4.127663 -2.15766 -0.9403328 1.391484 -2.1199145 0.8540606 0.062049568 2.8293288 -1.3470187 -0.32333702 1.0648977 -1.6906054 3.3886328 -2.0294802 -1.6909958 -1.5972476 1.1665213 0.41486722 0.26341307 -2.0171642 4.6994224 -0.2967506 -1.5348148 0.7003114 0.45594558 1.093997 2.691384 0.4548526 0.30882642 0.37140584 0.22353056 -0.39147294 0.680812 -3.7918377 -0.388827 0.39850277 0.73934317 -2.3698583 1.2073107 -1.4922266 2.2753937 -0.75788766 0.7345825 -0.34663776 2.2815294 -3.6410384 0.11693892 2.079076 1.2587805 -1.7333089 5.487843 4.6104546 -0.12634082 -5.22274 0.48224595 1.3877729 1.2186725 -1.3423195 -2.7520308 -0.29745108 3.9441907 -2.491943 -0.06089714 -0.795661 2.269161 0.75619304 4.209248 0.12030353 3.3510325 -2.6091378 0.8613804 -2.8920183 -1.8821412 1.4774431 3.505406 2.9022512	D-erythrulose 4-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 4-phosphate. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a D-erythrulose 4-phosphate.
56927915	0.4384808 1.8216877 0.13041809 -4.5128508 -2.8730075 -4.4729586 -0.47004086 1.3589971 -2.2221146 0.8740109 1.5185714 -6.287566 -0.29362273 1.4077272 -1.3655003 -2.2900813 -1.5497186 -1.847398 -4.46725 1.8142867 -6.1093903 -3.7429633 -1.996025 -4.726653 -2.9575233 1.3704042 1.525077 5.354853 -1.779257 -4.303454 -0.13493967 -3.4825623 -2.0729628 4.17403 4.8694797 2.8378398 -1.535687 2.663678 -2.6763039 4.1022477 -1.0238873 -1.871877 -0.8166387 -1.6811882 -4.7240095 0.2964073 0.526206 1.5406444 -0.15400384 3.8853106 3.7998168 0.6975653 1.5283593 2.6451132 2.228506 -0.27191383 3.2834518 -0.0040604025 -0.80538553 -1.9221679 -0.4381811 -5.017013 3.230064 5.1604733 -1.2007879 1.2549671 3.3288178 1.109577 0.32085523 -1.1162397 0.23046426 3.8943846 -5.1130314 -0.70542943 -2.9642744 -0.60042375 -2.83381 2.2882683 0.7755659 3.2340782 -3.049571 -0.74180377 -1.1708263 2.917256 2.1440153 -3.5326622 1.4702142 2.0024047 5.1232862 -0.18998542 -1.4612095 -0.35062724 -0.32688913 0.55326146 -0.7378851 4.1681614 -0.52688324 1.6614982 -1.7564806 0.947845 1.853251 0.076591596 -1.9534465 -2.3955755 -1.8269353 -0.8563749 -3.1650438 1.0086251 -1.0315565 2.8180175 -2.5585854 -2.8638334 -4.8308244 0.07634874 0.66371727 -0.9359207 0.86099243 2.1625056 1.9646463 3.7509289 3.2414598 1.1500925 -2.533007 0.54279464 -0.4716503 -3.731795 4.8007517 5.966733 -1.3838742 -0.118400306 5.5017233 -1.3028952 -4.0894365 1.2794225 1.7906858 -1.0491246 -1.2087003 0.97842526 7.81556 -1.3212819 -3.2224464 -0.5716973 -1.303378 3.0313299 3.494473 -6.4469433 -0.37739182 1.5457083 -1.2261559 0.42439747 -1.2275091 -1.2202038 -6.1871414 2.257147 1.2313803 -1.4342082 2.1708765 2.99 3.6554601 -0.7925949 -3.4428334 1.2095141 -0.53430974 -4.7721257 -0.40910375 -1.5886706 3.4882808 2.0233219 -1.605308 1.7464794 -0.6231948 5.222282 -0.158966 1.285138 -1.8944423 -2.0676181 4.3277416 4.601951 -3.9662378 -7.4656744 2.2401059 -0.21262273 -2.26651 2.0536697 2.8293834 0.9055296 -1.9583739 2.693559 2.3846216 4.912319 3.053226 5.804999 -0.5797909 -2.452406 0.032552272 -0.5286689 1.4199611 2.1511886 0.8517156 -0.4746458 -1.8703084 1.50197 2.1648583 3.3973799 0.1032665 -1.3236972 1.2766627 0.2269451 2.3295507 1.0892266 1.0744913 -1.9469907 -1.3621047 -0.27377713 -0.5654974 0.7777046 -1.9660658 -0.20232847 2.4213002 -0.14263952 -1.1000091 0.29844406 -1.7899742 1.6496215 -6.2214894 0.057082772 -1.5701264 1.984847 -3.4434655 3.0389607 1.1583984 2.0022821 -2.6129382 -2.1644373 4.4863067 -1.203706 3.1639385 -0.76780915 -1.1504933 -0.87470806 -0.7208843 1.6790293 1.3388894 -1.5168773 3.1689444 0.6360696 -1.8143734 -0.15136755 -2.5257113 -0.38488296 3.576256 1.0078137 -0.045575805 2.5275686 -0.9200057 -0.82963145 2.5617113 -0.62196267 -0.5142359 1.1447406 1.4906261 -1.6605754 -0.33010235 0.47339723 1.5613064 3.2875626 1.2977679 -0.060044184 2.9359922 -2.0214477 0.040709853 -1.8631954 0.3876379 1.5281739 4.432126 0.89040446 1.3278896 -0.013115481 -0.3741209 -1.499011 -3.5679417 1.3928592 -0.7549615 1.2314775 4.3394923 0.35310522 -1.4214668 -0.16349947 2.5729892 0.019826591 5.2043347 1.6698365 3.8417187 -5.2647896 -2.422246 -6.226929 -1.845977 0.5445324 1.6169908 1.865902	(3S,6R)-6-hydroxy-3,7-dimethyloctanoate is a hydroxy fatty acid anion that is the conjugate base of (3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid.
23615302	0.29220515 4.0724106 -0.24436817 -2.7896416 -0.50908244 -6.6774263 -3.2130663 3.4305656 -2.351313 2.740325 2.5498633 -4.3639097 0.6238884 -0.68497837 0.5593917 -2.6844957 1.2703382 0.63809407 -5.969465 2.3009665 -2.9850764 -4.49408 -1.2263659 -5.513061 0.17501089 0.7552265 1.0184175 4.299985 -1.8034866 -5.2870607 -2.6618278 -3.600492 1.7240115 2.4544046 0.5648945 4.107849 0.67881763 3.6260118 1.0289667 5.079272 -3.6598947 1.6316929 1.5476251 -1.288142 -3.899928 0.74087286 2.6280916 -1.0155237 -2.5873075 1.5032313 5.902946 0.8752712 1.9221338 3.0061302 0.28873622 -0.8307485 -0.60558766 -3.9445426 -2.0012357 -0.6044506 0.6017866 -1.0619688 -0.18842524 0.17542939 -2.8977795 2.6505177 1.2149365 1.7468444 -0.13591632 2.3961792 2.36392 2.9051623 -4.127576 -0.38578174 -2.028446 -1.6801676 -4.304376 1.2854652 2.996558 4.8406878 -0.73741746 -4.872475 -0.54640466 1.7015783 0.6897545 -1.9935058 -0.73660576 0.8989137 2.2167742 -0.15218166 -0.8907963 -1.8270525 0.42075032 3.0712004 -1.1581858 0.99352986 1.9620504 -2.4866312 -4.993739 -1.3288313 0.098559394 -1.6500409 -3.542643 -2.3762941 -0.13896784 -1.255107 -0.41761017 -3.3421154 1.7181407 2.0149426 -0.84909165 -2.5947852 -4.6278377 -0.080321044 4.7787046 -0.32104847 3.8492556 1.7819692 0.972366 3.626595 1.6951613 -2.7432947 -3.4376721 -1.7764777 2.6386275 -3.5097334 4.98411 4.783036 0.4407828 1.0895985 4.8861523 0.09105042 -5.3423567 3.4474504 3.8539953 1.9085531 -1.5739182 -2.275943 4.156531 2.6187365 0.37564427 -1.2796621 -1.4334422 3.6000392 7.274111 -5.403347 -0.6164527 2.6226575 -1.8058147 1.062569 4.602102 -2.0578766 -6.2554216 -0.92151856 -0.60475516 1.1550843 4.934562 0.35676852 2.2832592 -3.7765813 -4.0503078 0.0644337 -1.588445 -3.0362656 2.811771 -4.607134 7.223939 3.7430649 -3.9799213 -1.1735324 -0.8816446 0.15490016 4.989198 0.37853616 2.6626508 -1.2041472 4.3126445 2.5003886 -2.016225 -3.2942257 6.1951094 -1.6508675 -4.4120984 -1.3410676 2.5100293 0.43607116 -6.0167193 1.8991324 0.24614969 1.2253039 5.669507 1.5324323 1.0166667 -1.3190157 -5.475683 -0.27041405 3.0248513 1.2992356 -0.3894062 -1.7655392 -4.555448 -5.3871784 0.7331919 3.1552005 -0.2638155 -0.863164 3.2747977 -0.8445672 5.0887647 3.2432225 -0.65189594 3.6059062 1.564522 1.0379415 4.494821 0.3860649 -3.8833673 -0.34751022 1.4518628 -1.6114134 1.5365441 -1.1393883 -5.542685 0.5887317 -7.155928 1.0209914 2.3184159 -0.091537215 -1.11649 -1.2405906 2.2673426 6.368816 -2.349829 -1.5988542 -0.17349257 0.69142616 1.6953267 -1.9596919 -0.117753364 -0.80830675 1.5225726 -1.5233881 -2.605998 0.76119816 -0.06025791 -4.4970655 1.7014755 0.9376472 -2.7880418 1.3418981 3.884869 3.790467 0.32829764 -0.106895536 -2.7413602 0.93280524 3.190404 -3.5234566 1.4817412 -4.863841 0.4613767 -4.741627 -1.830802 0.035379022 -2.2104292 -0.13761741 -0.26612735 1.8776209 1.4123119 0.6194133 0.3244395 1.1062751 3.739485 6.2359405 4.899055 -2.5619946 1.5458989 0.28207645 -2.075611 -0.5237053 -3.5391126 -2.4345317 -1.1916609 1.082023 1.5463077 -1.7855954 3.8302717 -0.16897395 1.2079997 -2.1363277 5.659383 0.1914722 2.4837763 -2.045885 0.92172325 -3.5782933 2.037165 0.24480718 1.668638 3.3275917	4-(2-aminophenyl)-2,4-dioxobutanoate is the conjugate base of 4-(2-aminophenyl)-2,4-dioxobutanoic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 4-(2-aminophenyl)-2,4-dioxobutanoic acid.
56955915	-5.1383257 7.8362703 -11.744269 2.371206 -7.164314 -4.924957 -2.534531 -0.39473855 -1.155952 2.4430487 -2.2676456 -13.90456 -1.8355049 9.420242 -6.369684 -0.95967114 1.5673804 2.8055549 -14.529174 1.6423208 -12.376703 -8.083539 -5.289561 -7.803711 -8.544149 5.2505474 -0.109464705 11.989082 -5.801456 -7.0441775 1.4562536 -6.6273103 1.653659 11.508659 13.723419 4.7933526 -7.1368675 -1.3728937 -10.581524 2.2952745 3.539373 -1.6108413 -4.92554 -5.461946 -10.918561 -9.09954 2.3640049 6.3914585 5.012364 7.873132 6.5281677 -1.5650138 6.401232 6.702846 1.0710318 -1.6131899 3.5086432 -2.216548 -2.7048202 -2.6957269 -2.2439482 -4.312706 2.3769433 12.66353 -3.507599 -0.29794747 11.485039 13.61579 1.336026 -3.8366354 -1.9804561 7.9650846 -12.332771 -7.0695505 4.538934 -8.063313 -10.237501 14.456443 10.067114 11.822616 -1.5462286 -4.0265064 2.8450906 14.906514 2.9605267 -3.958368 6.52651 -1.5165182 19.663538 -11.885439 -1.9902221 -1.4903152 0.60182315 1.2993839 -9.1172695 12.401115 0.047393017 4.072086 -0.52108324 1.1843361 -0.65227306 -6.894746 -12.968068 -0.48541737 11.199921 1.9135176 -0.9216359 -2.3118484 -4.056391 14.408752 -8.802232 -8.173197 -11.901469 -3.1776888 9.662802 -2.8012347 3.1923718 1.0253088 9.232937 12.186624 6.403552 0.86331725 -13.246717 -3.1567793 10.182989 -17.129766 21.896507 8.401742 0.1611079 14.179552 16.69418 -9.305069 -12.570616 7.576224 18.770765 0.38358352 9.029523 6.2035336 13.072654 11.325689 -5.869432 -6.452609 -3.6006167 12.298915 11.7484665 -6.529293 -5.3989086 9.834545 -9.682791 -4.1158752 -0.96489817 -3.04858 -26.234686 4.909036 -0.09632954 -9.591798 14.72503 4.89954 8.252035 -10.882717 -6.9755783 6.1139293 -17.202803 -7.6454315 3.7667325 -4.496381 13.98587 11.183054 -7.5437055 -7.6759977 -4.466226 13.639961 4.81783 -2.175373 -4.7190213 -9.281258 5.870893 16.650593 -7.0925026 -2.1328685 -0.635068 1.7093018 -6.73748 -5.279396 10.216739 -6.5500917 -0.6636872 9.946786 11.030448 4.0637555 7.1493196 13.966319 4.695954 -4.423989 -2.6142833 2.4594588 5.2259107 4.114758 1.4612962 2.5418806 -1.2317264 -8.898958 7.321147 14.546464 1.2919326 4.0408916 3.0313332 -8.636169 1.2781188 0.7374988 6.8708124 -0.6977863 3.9165232 -4.0179896 5.694969 5.0780153 2.5226672 -1.0937836 -4.4784603 -1.9709893 3.6212318 -14.109002 -6.2348156 -0.79615915 -17.765312 -7.0950828 -1.5908364 -4.608655 -6.722046 0.53308135 1.3639305 4.531813 2.318193 -2.9966352 4.003543 -3.3022597 9.375164 -0.14568037 3.6681416 -4.084089 -2.7675514 -8.2273855 -2.5777106 0.82717794 1.9145228 -3.5322244 3.424249 -0.7480099 -1.2786564 -1.7701868 16.405691 5.023245 -5.636091 8.247574 -5.2490225 3.99647 10.104799 -8.553173 -2.9743745 0.22710648 -3.4969056 -5.630203 -14.380991 1.7990494 -6.6034813 2.883912 2.6308827 -1.1246408 9.056628 2.995822 1.495474 -10.470075 -5.0292153 6.196934 6.8647075 -3.3401089 4.9442077 1.9857575 -0.43814787 -10.633951 -19.98046 -3.468865 -6.8665733 8.745026 14.12794 -7.4084816 -9.799963 1.890546 15.720973 3.5106685 2.1828637 -5.0652056 17.418966 -8.230522 -2.5373847 -13.828046 4.5068164 -5.5366917 -3.2505343 5.574865	Emericellamide D is an emericellamide derived from N-[(3S,4S)-3-hydroxy-4-methyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
86289604	-3.0732973 16.004639 5.158921 -4.93622 -5.538322 -25.884705 -0.4231702 -0.67274445 11.38097 4.1699476 0.921398 -6.229363 -13.999796 8.15061 3.79379 0.2293879 7.4989524 -7.282955 -33.08899 16.069809 -9.662627 -20.900064 -14.660493 -7.4037776 -10.48884 5.69598 4.452051 9.630591 1.708779 -8.273425 5.344161 -7.854906 0.89445853 12.1392975 22.468025 2.2867758 -6.25341 14.435916 -1.7877433 0.8539989 -15.720581 5.355924 0.18778867 -1.37988 -5.4025836 -0.79537654 -2.4499125 10.77334 -5.9967885 26.137756 9.557165 -3.334296 10.395046 1.2414029 13.810843 4.3095064 -1.8009381 16.457392 -4.2668715 -3.482566 6.2398953 -12.012646 3.8604116 14.631826 -7.968145 -3.4302454 10.161 5.8072467 -1.0161152 -7.477608 -0.7651439 7.9368744 -11.268657 3.582635 0.6424926 -5.690881 -16.331348 16.248405 0.7629309 6.1859913 -13.261569 -9.639061 -3.5279121 5.2600193 9.343205 -6.816672 12.148839 4.6327815 14.653125 -3.3527539 0.578259 -5.0602174 -2.9956088 2.6945367 -1.0691592 1.1565812 7.387695 3.2284107 -2.8571377 -4.201159 13.321851 -2.9088461 -17.273945 -4.431125 13.044621 4.1722937 -4.7621255 7.4090614 0.5432729 5.261786 -8.539596 3.8047848 4.7640786 -3.1603408 21.099358 -11.714306 -9.575596 7.3753614 13.348415 8.996321 7.6521544 6.633165 -18.107056 -4.3972087 7.18989 -21.401926 16.831553 15.095983 -16.683426 8.632842 -0.22817965 6.362688 -18.198782 17.710203 29.708204 2.7121527 4.7968864 -2.942265 23.612669 14.878432 -10.230986 -1.5322676 4.770104 7.589799 25.63437 -14.710994 -9.656069 19.182741 -12.905948 2.0949943 7.7250605 7.1216135 -14.38144 5.041155 1.7916641 8.550911 25.633398 14.770195 21.285522 -7.1858754 -20.299873 -0.8696326 -9.866084 -1.328713 5.053972 -3.0027015 35.536022 5.1751504 -11.978685 1.000485 7.8289475 12.586959 10.454622 -5.718533 -5.9655786 3.95928 20.220339 19.214556 -6.909602 -2.5493653 -13.554346 -2.3384547 -16.349897 3.9588187 4.017483 -2.5495305 4.9058957 -6.140202 7.6114388 1.5538921 9.802487 10.109974 3.5096102 6.602026 2.6453595 10.200874 8.658442 3.259111 3.7400727 1.461651 2.7004533 1.9775914 9.147118 17.28679 9.178519 -1.7929491 -1.0558227 -2.482333 0.75485843 9.907451 7.749118 -1.9025509 -9.967947 -4.2678347 -3.3241525 8.815307 -3.540303 0.3127421 8.378134 -6.0457 -1.0976893 -1.5887727 -0.17485337 15.735514 -11.049123 -12.133866 -10.941197 8.37386 2.0352783 7.271205 1.8990002 4.278125 3.024299 1.3853446 1.4666333 -2.1096513 12.90471 2.4776201 -18.437344 -12.199344 -3.841032 -2.884629 -2.932795 -1.4878182 15.16926 0.6261741 -2.0140147 -7.095831 -4.7150064 -2.3000424 9.269362 4.61781 -7.858786 9.828611 8.769157 7.0991335 2.7401805 -17.423159 -6.485756 6.8911505 -9.82602 -8.284127 5.33447 0.66833085 3.5898473 -5.1832557 10.674005 3.1535068 12.626321 -5.676777 2.8687325 2.0783772 -5.4073586 0.43394822 20.760115 21.193338 -2.6452727 -8.664057 6.079585 6.4528003 -0.34823704 -1.463577 3.6057143 1.9848045 14.189629 -10.747809 -12.299325 -2.2269151 16.398699 4.125329 6.701344 -11.987057 26.236546 -6.3758035 0.920246 -22.568918 -4.0271144 -8.184785 13.000181 7.232385	L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo is a linear trisaccharide comprising two L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-alpha-D-mannooctanoic acid, alpha-Kdo) residue in a (1->3), (1->5) sequence.
10980660	0.7870345 7.110663 -2.888357 -3.094767 -2.1140604 -8.919017 -7.594442 0.8315976 -3.0444903 3.6196487 9.478398 -6.381813 2.2890034 10.702748 5.1313252 -2.301973 6.720858 0.7857572 -11.703055 5.759248 -2.2677255 -4.9726634 -0.87244034 -5.954021 -2.5986118 -0.9306476 1.9694285 11.852207 -2.3140552 -3.3346362 0.037382387 -1.8418863 3.8292289 4.673944 3.7448695 4.2375407 3.8908412 2.2558944 0.18092324 -1.7284883 -0.94233024 3.6479015 1.0433185 -6.4502397 0.8458501 -4.8188257 7.080677 -6.240431 0.6095691 3.048563 7.6238704 -0.9051646 3.2876525 3.8099194 -1.3071538 2.2789257 -5.523639 -3.328614 -3.7733185 -1.6323535 -0.39476857 -0.5331775 -3.3476584 4.9662995 -1.3088692 -0.2184099 1.5332925 3.1243765 0.70565677 1.5922813 3.149658 1.5813462 -3.4271848 0.6010033 -0.6946918 -3.5986953 -8.79279 10.397747 8.171548 8.4173975 -0.08077294 -4.623593 0.38912997 1.3718002 -0.025379062 -3.3201725 -2.9199698 -6.4704766 9.66951 -3.3608923 -1.774907 -5.511525 1.0291412 1.44127 0.15631922 2.396237 1.5631536 0.25871408 -4.800777 -0.982541 0.7775663 -8.817723 -7.647077 -3.0288718 3.554301 3.6741443 -0.65541375 -6.1052103 3.029262 -0.63850415 -3.0182445 -2.971316 -5.602844 -3.5935247 7.6196036 -4.583646 0.9959555 0.9379989 2.3587353 7.1152983 4.620922 -0.71357274 -2.3830168 -1.9168711 9.282413 -10.078694 7.2527 4.9098306 -4.1887136 3.6044006 3.758844 0.38978127 -10.039054 1.8573897 10.379935 4.2783136 -0.8540881 -3.3177836 3.331371 9.446222 -2.6347592 -0.88498884 -1.6602128 5.5504527 8.992482 -8.911153 -3.0418713 1.5941786 -6.556611 1.2564799 6.8666906 -4.201154 -15.046961 3.9341514 -0.96680045 0.09790273 4.281801 0.70784867 1.6389815 -9.047503 -5.5386276 2.482882 -1.3206823 -3.9475927 6.550097 -1.9974558 9.88515 7.1107593 -4.6255865 -5.684772 -1.4435593 3.4999785 5.596166 -0.7586364 0.92728 -2.3590732 4.405571 2.601965 -4.2293453 2.3118842 5.539746 -1.6552236 -9.490332 -3.6570506 3.0604963 -1.941433 -7.6151114 2.3009813 -0.60297346 0.72684705 3.4780345 -0.124301165 2.5301125 -1.262918 -4.2267084 0.3279776 7.0074863 -3.1414778 0.5527125 0.99689925 2.493695 -7.8032675 2.5684524 5.004547 0.7625976 0.5138877 -0.24257556 -3.5264282 6.6962647 1.8330916 -1.099489 6.6106806 1.7599455 -2.985673 4.605347 0.79934055 0.26755264 1.4637849 -0.4181855 -2.2459207 3.836267 -6.124189 -6.286847 -0.15261167 -5.9565086 -0.60792863 5.515121 -2.0341637 1.015515 -2.3102038 4.659221 8.445536 3.575569 -2.6267767 -2.6156497 -1.2067517 -3.7612283 -1.0805932 -0.78031874 -4.762679 -1.200351 -5.902487 -5.1798563 -1.0306802 0.6462437 -1.17141 1.4836968 0.43919092 -2.9844306 1.0644126 1.7487273 7.5562468 3.288707 0.28839234 -3.2066026 -1.1977898 4.9955072 -5.278849 0.34630302 -5.319616 -2.0454519 -6.013548 -6.416566 1.8974625 -7.9621606 1.4051555 0.3755323 1.3048713 1.1646447 4.0251355 2.653771 -3.851992 2.2910976 9.338728 6.43523 -2.121994 4.129733 6.620478 1.7968632 -0.8484453 -13.636189 -3.8999934 -6.724208 7.533938 5.0494156 -4.8203797 3.0069034 -0.5619906 7.996732 1.4978088 0.65517455 1.0364097 7.6924415 -1.3501474 1.3501923 -5.679979 2.426828 -1.8545344 1.7327788 6.5588126	(2S)-5-Hydroxy-7-methoxy-8-[(E)-3-oxo-1-butenyl]flavanone is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a (1E)-3-oxobut-1-en-1-yl group at position 8. Isolated from Tephrosia toxicaria, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a monohydroxyflavanone, a monomethoxyflavanone, a methyl ketone, an enone and an aromatic ketone. It derives from a (2S)-flavanone.
72551500	10.465061 24.555328 7.6061535 -11.944537 6.1560764 -26.985332 -8.013347 17.179663 -1.5541661 18.10291 24.488087 -18.325459 0.61277246 7.694814 6.4814878 -12.865307 7.303789 3.7398221 -37.97341 12.820056 -22.517057 -19.383442 -16.99219 -23.240398 -20.047754 11.377538 5.6574373 24.818415 -11.848837 -19.043077 -0.6564522 -6.7018943 -1.3208408 18.34331 27.755133 13.542704 3.0037677 25.841522 -1.6495329 9.393936 -12.467275 -7.8562784 -5.3448267 -8.924731 -23.342875 3.524872 7.6845684 1.290477 -5.696499 11.160504 27.876879 3.4476116 18.932508 13.865058 20.252878 -10.602235 3.0205188 -1.1332924 -8.697224 -15.20074 6.25086 -19.673962 9.207943 22.01194 0.7201448 0.16472429 9.156158 0.30257136 8.181477 -4.5502257 3.104416 5.6005454 -22.343483 9.455519 -3.4043107 5.460085 -19.628235 13.316578 9.405032 7.548737 -12.592505 -10.067933 0.84153247 14.809258 4.280753 -4.076253 12.972992 8.828167 24.159103 -13.872734 -2.4540982 2.0114408 11.740757 0.33222237 -9.053329 0.22294818 13.839265 -1.1947695 7.605839 7.0784516 13.104334 10.465143 -14.509065 -2.9849632 -8.495081 1.0144631 -0.041641608 -0.38110548 11.022714 26.992222 -22.311771 -3.5526009 -20.118465 -5.4031157 14.838715 1.3844405 -8.260726 5.6022544 19.14323 19.272459 29.426498 -1.8358092 -22.943966 -0.19395949 17.250603 -35.972366 34.220062 26.124039 -5.996648 27.30326 20.929672 -6.046982 -20.214334 20.028214 29.590275 -2.440107 10.079561 -0.012213182 34.56478 16.651367 -4.0581083 -6.434695 5.643371 19.721128 33.053326 -33.167263 -6.4029403 32.86359 -27.505953 2.2107847 14.001994 0.12461941 -29.451588 3.5016272 -7.413241 6.3269253 18.352102 26.626839 32.218502 -12.068289 -20.783215 6.8308015 -21.146431 -15.182897 16.296192 -10.973256 28.267351 18.414879 -20.635237 3.9177666 7.5045586 18.321648 10.31321 -4.921937 0.81150055 -5.149244 31.983118 12.231362 -5.4062552 -12.152476 1.9261411 1.5440952 -10.327946 -3.186484 16.958471 2.7034166 -5.790938 -3.6986506 8.1711445 5.6646295 15.159632 21.950066 1.4702324 -3.839406 -5.6955132 8.423644 6.4308968 -0.06577652 1.3157648 0.28379816 -9.955886 -9.714001 12.842053 17.070858 5.976982 -0.5712456 3.1293926 -6.1599736 15.426698 11.89415 -0.4550642 4.4082828 5.1164455 -3.549088 0.5031228 7.6544213 -4.248666 2.4203584 17.89166 -4.376284 -5.5562787 -0.6689057 -12.338654 10.011272 -29.667446 -7.0379753 -9.981162 -1.2565541 -2.9990687 2.8482795 1.760607 14.554301 -6.4489098 -10.840428 4.7267137 1.3120371 26.305397 -6.818913 -7.4995775 -8.539533 5.8263416 -1.3429399 0.94277257 -9.4096 14.408365 3.3271673 1.4224951 -6.210084 -6.921579 8.346594 20.274605 8.738734 5.3495436 2.2316194 -0.15006225 3.8974335 12.393489 -21.83204 -11.111118 -7.501807 2.6237574 -11.7623625 -4.827741 -6.862843 9.894438 -1.9787848 9.733125 0.113616735 16.786375 -8.243411 -3.4285734 4.009422 12.904637 0.9315984 21.5067 14.536072 -1.6249359 -13.034195 7.0497007 -0.502725 -2.9067605 -3.1528199 -11.802079 1.731229 19.878567 -2.5210836 0.6864087 -11.081541 12.550947 0.49308679 20.115383 2.476414 18.68728 -8.011895 7.189278 -19.463465 -0.9307339 10.118241 6.4493523 9.577165	(3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA.
9397	-7.186572 7.407768 -9.3511505 11.420527 4.5374265 0.33364516 -24.212276 -13.688183 -8.975689 19.10948 20.259434 1.796752 -13.438785 26.225111 -18.94862 10.7974415 32.16418 -19.295593 -26.07215 17.626553 -44.62172 2.8319008 18.164917 -10.287676 -24.938316 -2.9841769 9.063535 7.59529 23.722761 4.068603 -20.267069 20.582256 13.477879 24.56008 -7.016726 1.0695775 46.25522 -0.13838382 -9.788071 -5.553176 -13.520194 -10.6550455 -3.3602126 -7.506406 -24.948036 -10.142601 13.929776 -15.579533 4.38918 -9.631554 12.412344 28.906221 18.498402 -12.160951 -1.7920039 25.209024 12.283039 -21.026476 -10.051449 -13.40933 26.899254 2.078802 8.404695 -1.7544482 3.1717863 3.5345702 16.920504 3.2850692 19.730223 4.779728 -15.744268 18.294264 2.0375493 5.506836 -11.151079 -14.267449 10.557981 1.4128975 29.291779 -20.175966 30.18167 -2.3363502 -5.296952 -3.1273403 19.074091 -18.995888 10.92177 8.469054 28.328697 8.765624 -30.440687 -39.00922 14.281619 -0.5055045 -6.4101033 7.403763 22.45971 -5.555924 -6.336281 18.841593 20.540863 -0.05514054 18.713375 -4.540471 -20.06698 22.04977 -2.449614 30.428595 5.0881705 17.158506 -21.661917 2.1247048 8.0032835 -10.110994 -25.906794 -13.167976 -35.199512 2.2196925 1.7822006 -4.2463756 21.856451 -22.121447 -18.368893 -12.2746105 -12.9679985 -13.848391 26.061405 23.687609 1.7656178 23.88813 12.851184 -20.601265 -35.797234 21.627075 18.45291 19.162449 3.8942087 -13.043059 0.32656598 -2.9636345 -1.2847432 16.893026 21.834305 35.258423 23.591513 -42.415028 -18.462805 21.01579 -14.81701 9.881768 -9.955891 -29.148113 3.757807 29.11051 -8.314464 -13.190227 14.289549 25.129045 -0.99664986 -0.7055879 9.709805 -2.5702956 -5.8454704 4.2247458 -27.710058 -7.8651915 29.47414 -11.113327 -9.147001 -9.413882 -11.145099 0.053356662 31.257757 3.1131113 35.574978 -30.781828 33.8446 2.2284176 -3.2555437 16.988167 33.261017 12.513981 0.46224946 -11.184227 29.137445 5.7284813 -27.809406 4.477499 23.569822 15.034646 42.34514 18.125195 3.8699515 -38.428246 6.9971194 -2.2244413 11.337553 -8.567067 -14.326605 27.854012 10.947562 15.343288 3.4416583 4.080714 -4.766649 8.080828 -20.950134 -16.955051 13.106893 7.7096686 -11.0272875 11.240559 1.97125 18.82362 27.191107 16.038378 -15.797048 15.805557 -31.362684 -1.5603483 19.861088 -14.808496 -12.398208 -26.267784 -14.345609 -13.423378 -5.406356 6.701432 12.761044 1.7026821 21.808529 46.98843 10.599404 -7.4332767 3.4938736 18.169567 -13.189093 19.531813 7.673707 -11.620824 4.3113356 6.7080092 -4.8325944 34.843044 0.48077318 2.4659312 21.023788 15.550182 -29.22177 -5.438155 6.020908 30.605658 34.71514 1.3158851 -31.071253 9.325119 5.4178486 -22.64237 4.8426294 -3.6849241 -11.347248 14.530531 -6.553613 -1.6925522 -11.580043 -19.26788 11.143439 -6.6328573 7.4345174 -1.3696649 9.815045 1.2944155 23.612526 3.5146646 48.43143 -12.4852705 0.16767181 0.029885767 -7.4938045 -13.744826 -30.387821 10.663149 -36.69037 11.373839 12.25438 -0.52335787 -21.412167 -33.254734 -10.62039 20.024569 21.571087 16.000315 20.268202 -8.214926 12.3574295 -31.262245 -0.9026904 42.917263 13.386112 9.4186535	Perfluorotributylamine is an organofluorine compound that is tributylamine in which all the hydrogens have been replaced by fluorine atoms. It has a role as a member of greenhouse gas, a solvent and a blood substitute. It derives from a tributylamine.
70697760	6.1915145 3.9123223 -0.13166225 -1.4392357 -6.290237 0.6497471 -2.499628 1.9185706 -0.5291493 10.81887 6.6465006 -4.6018267 0.096367866 10.904014 1.4723705 0.020339072 15.4997635 -1.8826792 -8.579273 2.1865218 -3.0882754 -7.2928834 -5.8776617 -2.6630273 -8.545176 2.0596704 1.360679 14.910215 -1.9610208 -3.7794356 0.10923287 1.5828159 -1.8124233 6.1292624 10.098483 -1.0029727 -0.6606641 4.90818 -3.9834602 0.23539318 -3.3605022 -0.41772187 9.713676 -4.112414 -2.9796453 -1.9813644 0.4981622 -1.112464 -1.0951483 3.7876382 4.626584 -4.4656043 5.7838006 1.0540096 3.1873684 8.950354 -1.8072411 5.9864736 -0.9525379 -1.1948433 6.7082825 -6.08525 -2.8240006 13.618724 -0.18587458 -3.2489767 2.5405455 2.9740024 4.805948 -4.230521 -2.1632106 2.4553726 -7.61721 1.1401006 3.4986873 -1.5702467 -2.4775045 8.864478 4.0577455 3.455345 -4.3952107 0.116578266 1.0494264 7.572913 2.3439653 -3.0389729 3.4475577 -3.2158682 9.686432 -3.353545 1.8249665 1.85443 -0.9369174 2.4365077 -1.9264821 3.3369546 0.6926586 2.2808895 -1.3127217 -0.07619639 4.332217 -6.626726 -5.0013804 1.0786343 1.4814367 5.4382243 -5.17338 -4.069564 0.1106495 8.9208765 -5.885756 2.5417747 -1.4756587 -2.986887 2.0359187 -3.837915 -1.6265512 -3.4323874 5.4857354 6.9857044 1.9383926 3.2978117 -2.3901021 -2.3983455 4.415137 -10.068034 5.9800725 0.44228345 -2.6334739 7.6364794 1.3309587 -3.4575598 -9.199215 2.4799142 6.7687654 2.0510085 2.537493 4.5749407 8.524307 5.3279114 -7.292846 -1.3709267 2.0455637 5.9289293 3.850534 -7.6296697 -6.1383214 6.2008753 -7.0869246 1.4092472 -4.953832 -1.6891692 -8.723705 4.7730436 3.634819 -0.89256805 1.9832278 8.278308 7.6669555 -3.6122763 -3.4912283 4.2924976 -4.6549487 -5.1574283 -8.625395 2.9117022 6.9772506 5.8704667 -4.1417847 -2.9058285 0.20440955 6.4701295 -1.5099415 -0.33112928 -1.7249515 -3.9202697 2.3683846 5.8781857 -1.0889882 2.6925337 -0.4413884 1.8231937 -3.6218865 -0.16127636 5.3135524 -2.0894523 -6.921564 0.13171302 2.991404 1.6838491 6.4480605 6.354205 2.0395381 -4.6292496 3.1694627 4.688915 5.491828 -2.140549 3.1933894 4.7567997 0.8607421 0.2621069 5.195607 5.784559 -0.028882802 -0.59514385 2.4900882 -2.7245 2.8983397 2.8735802 1.6042658 2.0459895 -3.9139574 -6.972186 2.6385076 1.0825429 0.23907755 -3.320795 4.3510957 2.5127673 4.0641875 -1.2661685 -2.9402032 1.408097 -6.886512 -6.1750684 -4.66683 1.1880374 1.0504082 5.337002 0.28656587 0.40005004 4.4829283 -4.616624 1.2930318 2.817171 6.7387547 -2.560084 -2.8245993 -10.232215 -2.3195817 1.0176761 -1.9126976 -1.7057456 -4.3822646 0.37182617 -0.964431 2.3664682 -3.0321293 -2.2892387 2.1577315 5.047984 -1.5831578 2.293407 2.035909 5.7869425 5.8519754 -6.9454837 -0.1772703 -0.62888277 -5.8142676 2.0332751 -5.555996 -4.443373 -4.069122 -1.916841 4.714184 -1.8734345 5.4484415 -1.5254556 -3.22376 -1.0810478 -1.0573972 6.4645042 4.335789 -1.1988813 -2.201693 3.4342544 -0.79656804 -6.3787675 -11.621461 -3.520423 -5.920438 -0.9705952 -0.03133654 -5.264104 -9.615557 -2.9010246 9.217024 4.7675333 3.5525007 -0.25161064 11.99006 4.339614 -3.4468722 -9.4228525 2.7521122 1.4692041 1.7124351 6.0333214	7alpha-hydroperoxy manool is a labdane diterpenoid that is labda-8(17),14-diene substituted by a (R)-hydroxy group at position 13 and an alpha-hydroperoxy group at position 7. Isolated from the aerial parts of Aster spathulifolius, it exhibits moderate cytotoxicity against human cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a labdane diterpenoid, a peroxol and a tertiary alcohol.
30699	-3.1419654 5.029063 -4.4853277 -3.658112 -0.3311731 -8.465582 -6.720329 1.2814839 -1.0471731 4.446394 2.3512537 -5.295207 1.6751603 2.9228666 -0.094562754 -2.0760355 2.3708394 1.3765714 -7.3452797 6.4064794 -2.3372705 -5.530277 -5.909255 -7.3294563 -2.1506019 0.31721118 1.1188656 6.1083694 -3.9693353 -8.314616 0.16145359 -2.8416007 2.4832335 8.004699 3.3310056 5.0413637 -0.37385616 1.6401207 0.79376554 3.227861 -3.3212514 5.137088 5.611188 2.7022946 -6.015712 -2.718142 7.329856 -3.4668245 -3.5433843 0.79465336 9.428763 -0.21055658 5.6379313 4.2326875 1.86434 -1.2929809 0.3079644 -1.6685339 -1.795685 -2.1163971 0.009593695 -6.33957 0.05057338 7.736014 -6.2228403 4.3409624 1.7019448 1.3805665 -3.0815966 3.619037 0.8738601 4.8744903 -6.9024796 -2.794354 -4.619299 -2.313599 -10.458065 2.994763 5.376305 6.75321 -3.008804 -4.178702 1.540408 4.2488904 0.20787805 0.21099144 3.3145225 3.1794133 11.172754 -4.4969325 -7.2394266 -1.8676237 -0.020913623 7.504459 -4.700212 1.829276 3.2240593 -1.4620258 -3.8201203 -0.39000672 2.4184465 -4.5546536 -7.208271 -3.2353172 2.2209454 -1.9656345 -1.9597594 -3.8556902 -3.7660627 8.27728 -1.6398761 -3.5532074 -8.752632 -3.9240239 5.1534843 -3.9599066 4.003742 4.5077114 3.7865548 6.3643208 1.1942813 -3.799619 -4.917474 -1.7077727 7.608679 -7.8212743 13.683206 6.609006 1.4353725 5.5541244 6.547804 4.2229395 -10.445496 8.338509 11.68049 1.539133 0.7510363 -0.7614306 9.80899 7.0089803 -0.941043 0.7250042 -0.39940965 3.6920412 11.804062 -10.02535 -3.55653 9.291922 -7.7863135 0.9086981 6.633017 -2.6139417 -9.287913 0.99264014 0.21588317 -3.3287883 6.842156 3.6135712 6.371721 -9.1202 -8.8110485 0.58566606 -11.185606 -2.6805217 0.56884545 -8.576675 17.370914 6.205367 -6.2461977 -1.8368996 0.055329338 -1.3839318 11.550008 2.2713773 0.7160922 -4.729814 8.6131935 7.763971 -5.169739 1.0369418 3.787991 -1.0797915 -5.5223236 -2.8432753 3.429813 -1.7689424 -4.5054083 3.9295382 -1.625158 -0.34733212 13.825805 1.0228729 3.5247822 -3.039878 -3.5415537 -1.0841405 1.9945798 0.9940044 1.7705308 -2.0280194 -2.560977 -10.34188 0.44909036 7.1518083 -1.5278134 2.1679177 4.6427383 -2.3715506 6.719247 3.6546917 3.7073402 2.4274666 5.1959205 4.8789434 4.2425923 6.341242 -6.51605 0.29517126 1.312158 -0.35723454 4.2144146 -4.1379943 -7.556986 0.015211046 -11.174097 -0.18845497 4.4948587 -1.5758841 -3.858876 -1.0800998 2.6516244 6.537833 -1.2632607 -4.626814 -0.38782614 4.6270647 0.910309 -0.4491609 -0.6000132 -0.081842154 1.1518364 -5.2560353 -3.8324366 -1.4301513 1.2903142 -4.91563 7.095972 0.8875429 -4.3372097 -0.5668164 7.6369057 5.7845745 -0.23044375 -2.5926223 -4.134417 2.3200889 6.9497676 -5.8011584 0.17181328 -5.4767857 -0.925698 -5.281353 -7.336587 -0.62737685 -3.9045455 -1.8353808 0.4175536 4.5524664 5.600003 2.8164873 -0.53379667 0.122065835 5.847627 11.0469675 9.5914345 -3.0767343 0.2349868 -1.1435724 -4.361669 -2.4947882 -6.148069 -3.1410823 -1.6933447 4.0067983 4.1577296 -1.8454154 3.6617525 0.5528481 2.3746557 -0.55985236 8.891241 -0.37513155 6.8147845 -1.4582758 3.7714317 -10.096941 2.15847 2.2614632 3.5923955 4.4813957	Cephapirin is a cephalosporin with acetoxymethyl and 2(pyridin-4-ylsulfanyl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. It is used (as its sodium salt) as an antibiotic, being effective against gram-negative and gram-positive organisms. It has a role as an antibacterial drug. It is a conjugate acid of a cephapirin(1-).
53778848	-2.7521017 5.8122153 3.502604 -0.2708788 0.72530854 -17.517527 2.0288577 -0.7271443 10.515327 3.866263 -0.590683 -4.697469 -7.5353446 4.685976 3.7816615 -1.6227124 4.40062 -7.7226243 -20.280287 9.255529 -4.651026 -14.094071 -9.66571 -4.783852 -7.5773892 2.1845257 2.7661164 4.8719435 1.5171727 -6.018652 1.8328133 -1.4839562 3.2340827 7.8509774 14.077876 1.1348426 -4.1756477 8.409344 2.8220563 0.64316356 -9.513257 3.76189 -1.0776534 1.3388937 -3.2060983 0.296644 -0.28162125 5.7123203 -1.2045673 18.004267 6.364419 -2.300825 8.570699 1.222569 13.384496 0.22231005 -3.037966 8.4962225 -2.4383204 -1.9439628 4.4654026 -6.3731027 1.6812776 4.425059 -5.728406 0.46134165 4.096507 3.5510724 -1.2342583 -6.7264194 1.5613424 4.226889 -9.121444 3.489109 0.2938763 -5.231242 -14.228341 9.245553 -0.9381463 1.7009413 -8.236179 -7.0451517 -4.893903 2.570155 4.497801 -2.1433365 8.137032 2.236542 6.907286 -2.863694 -1.2964585 -0.3790295 0.18377724 3.8861623 -1.3760153 -3.286953 8.414808 2.5398567 -0.38352722 -3.1981673 7.9770207 -0.44622278 -12.092664 -0.716269 7.9563146 2.964807 -1.1668824 1.8736506 1.9121376 4.350267 -6.671128 4.659981 2.9798682 -1.982728 12.3157835 -8.447317 -3.378465 4.862816 8.81974 6.832834 7.7711635 2.1749978 -9.815986 -3.6284885 5.370456 -16.023691 13.742388 7.438698 -10.654058 7.755788 0.063385874 4.8837795 -10.843662 13.569562 18.433416 3.3033304 4.515455 -2.6536517 14.45891 11.655203 -6.0465946 0.12395855 3.227931 3.9275544 19.134073 -6.919011 -7.0241594 13.852621 -10.860407 1.5955781 7.795208 3.0251455 -8.983206 3.893345 0.28858566 4.7237926 15.620548 8.16426 17.078577 -4.3215203 -15.953842 1.0527369 -7.6485868 -1.3697412 5.095903 -2.5385525 23.761303 6.897123 -9.139837 0.22647741 7.0527873 9.707541 7.485967 -1.7735815 -2.4071786 0.816813 12.203008 11.400011 -2.872544 -1.1672814 -8.750935 1.4946771 -9.038385 0.37492055 1.3500112 -2.9407797 2.582416 -7.1106434 2.3496327 -1.0813993 6.8036776 4.5593266 2.4843714 5.056996 0.8526678 6.7045636 1.728485 1.5980117 1.9822819 1.552204 -0.1418618 -1.682064 4.48073 10.877142 3.9080217 -1.042788 -1.3622353 0.17777908 -0.06205169 6.449244 2.3461246 -1.7293987 -6.1820154 -2.7358017 -4.296828 7.5968957 -2.6345282 0.23651484 4.7962437 -5.3888125 -1.4797317 -0.29348072 -1.5379782 8.467896 -3.4805794 -8.040955 -8.264467 2.477348 3.4415984 3.7281 0.26460558 1.7389762 1.6963668 1.6407659 -2.3108811 1.1179407 9.084192 -0.4318136 -11.43793 -5.4012613 -3.0773613 -1.5788453 -1.3376265 -1.8755296 7.4730954 1.8535366 1.3086532 -6.0588155 -2.3584864 -1.6958417 3.170474 3.331251 -5.2334304 5.3067565 5.567305 7.595414 0.33708918 -12.406345 -5.8342023 2.9383242 -5.8786907 -5.271618 1.89013 -0.6382724 1.4325509 -3.1957688 6.5424814 4.4008646 8.259334 -1.6555979 0.5005608 0.9875789 1.3756037 1.0814247 12.558052 12.680698 -1.2648214 -5.7207026 6.486391 5.849608 0.1063323 -2.2379744 2.2331672 -0.13860719 8.389277 -7.7477365 -4.696756 -3.4462557 10.187839 3.3643856 4.793342 -5.7690597 15.4875145 -1.4218299 3.5373738 -13.252862 -1.9819783 -2.942278 7.213277 3.9777706	Beta-D-GlcpNAc-(1->6)-alpha-D-Manp is an aminodisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-mannopyranosyl group. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-mannose.
31246	1.381626 1.1927727 0.6518834 -1.389541 0.31011343 -0.57498366 -1.2689756 1.548446 -2.540246 1.615532 2.7838848 -3.0243478 1.1433668 -1.0559213 -0.89788705 -2.1838624 0.9107064 0.27620146 -2.499316 -0.1819469 -1.8373365 -2.221753 0.52338475 -2.9368958 -0.14042246 1.0519994 0.5928366 2.2032793 -1.9713669 -3.2386315 -0.45145178 -2.4079525 -0.472349 2.474648 1.0630895 1.587839 -0.30271357 3.143718 0.064319864 3.0690985 -0.73318654 -1.4703133 0.627743 -1.4870412 -3.239798 0.58898985 -0.07871141 0.5981482 0.13130213 1.7215617 1.5969782 0.7439749 1.5198357 2.3538148 0.49850303 -0.7378541 1.1599075 -1.4877828 -0.24851055 -0.60423094 -0.3959464 -3.1857321 1.3048944 3.76754 0.9980487 0.21242315 0.3535617 -0.8125774 1.6519009 0.111886576 0.04634261 0.22999915 -2.5009646 0.63166195 -0.39907882 -0.25563025 -0.8972026 1.3179753 0.5936835 0.19615155 -1.0793902 -0.9449986 -0.01632689 2.5147781 0.54007745 -0.44562304 0.5828716 0.6880518 3.1740232 -1.6543268 0.70804363 2.5865908 0.9047194 0.5769092 0.057987116 0.8356428 1.264876 0.15276504 1.6449904 0.43481094 0.6242521 0.3873924 -1.4513233 -0.4799499 -2.4002872 1.688631 0.32029814 -0.92189485 -0.05008103 2.6177087 -1.5398844 0.1678206 -3.1494155 -0.81997967 -0.5464501 0.6175003 0.22621222 1.7795458 1.4141151 1.9335604 2.7966795 0.426029 -0.7781793 -0.9142507 0.8206122 -3.2722616 2.569283 2.4593596 0.7160914 2.4168804 3.4568226 -1.1155149 -2.6152136 2.1320193 2.2262545 -0.030347787 0.70713806 0.92237145 4.627109 1.8146006 -1.3546232 0.5352185 -1.0343664 1.7758338 2.362303 -4.3027215 -1.0835067 2.085515 -1.703097 1.6089472 -0.35682553 0.60773003 -3.3421624 0.795366 -0.890278 -0.12512822 1.7968076 2.6148558 4.3413553 -1.4914614 -4.3436747 0.78043526 -1.5847747 -2.2443016 2.2223363 -0.9223978 1.7563461 2.2996004 -2.7699854 1.94284 1.7227474 3.4992037 -0.11088032 1.611294 -1.0545443 0.24597119 4.0870805 2.468977 -2.5390048 -3.6602893 1.0600562 0.45114732 -1.9346049 1.0516956 3.0338535 0.9442648 -1.604442 0.85197026 0.13303815 2.1499774 0.5567692 3.8081744 -0.06833026 -0.17442189 -0.11699447 -0.3628394 1.2554452 1.8088447 0.7189044 0.28507376 -1.3827081 -0.65286636 1.1056377 1.7129536 -0.3128907 -0.70407015 -0.027230553 0.6406036 0.24865718 1.5401523 -1.5292654 -0.17424646 1.8089871 -2.2994199 0.9991898 -0.14125454 -1.797264 -2.0910664 1.6807723 -0.74683183 -1.004885 2.9235716 -2.1761756 2.0532491 -4.7642245 1.42171 -1.0096823 0.60557026 -2.0058362 0.18240681 0.96970403 0.16050367 -1.4699913 -2.7583055 1.0460055 1.0689715 2.9455457 -0.5305271 -1.2764574 -0.37997937 -0.09162854 0.5152364 1.2705264 0.1775266 0.6033105 -0.5673106 1.0988401 0.1633895 -1.353292 1.4917479 2.112183 0.218277 -0.9788585 -0.14876802 0.5581153 -0.8659413 2.5406106 -0.24512175 -1.5637232 -2.0236037 1.5687609 -1.9591846 -1.3591186 -1.3023698 1.9938319 1.14625 0.20436276 -1.8162076 2.4046276 -0.9904263 -0.41850132 -1.5194837 1.9852161 1.1601344 0.2354098 1.6200659 -0.76533294 -0.015143514 1.3717878 -0.44526148 -1.982351 1.0272273 -0.105298534 0.05601099 2.3781393 1.3050514 1.028753 -1.7452891 2.0301516 0.94631934 3.3084142 1.3737895 2.3856525 -0.947164 0.96390253 -3.1215868 0.95557106 0.5492836 0.5251138 1.9136059	4-heptanone is a dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group. It has a role as a biomarker, a human xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It derives from a hydride of a heptane.
12248	0.58516693 0.7257519 -0.303744 -1.3138211 -2.0555139 -1.9452473 -1.7782487 -0.26966882 -1.5081483 1.62097 3.4207487 -1.1524456 2.1311023 0.4797214 0.29924488 -1.4921274 1.2067273 -0.36697602 -2.7854342 0.7070692 0.36196285 -1.4039391 -0.1708478 -1.8109517 -1.8085238 -0.85702634 1.9568561 3.1289463 -1.1334567 -1.4472979 -0.52554417 -0.8166091 -0.4682164 1.2200307 2.723797 1.49726 0.6861445 0.53845865 1.2407136 0.66942036 1.4522488 0.6518585 -0.6102031 -0.9023595 -0.6172704 0.11860639 -0.2749864 -0.7371792 -0.15523267 0.2401017 2.4273105 -0.1142294 0.1983329 1.241506 0.1758569 0.14577526 -1.11779 -0.09371886 0.19084837 -0.8660267 0.54922414 -0.2269576 -0.052031577 1.9576131 -1.1954763 1.1256225 1.5139164 0.811908 1.4752867 -0.9695878 1.829049 1.0819085 -2.3070529 -0.2503996 -0.58839464 -0.77203333 -3.2342987 1.3130428 1.5884087 1.2610883 -1.4793669 -0.49837983 -0.3061949 2.3694544 1.1718779 -1.3266793 -1.5513744 -1.2348032 2.1849682 -0.73130643 -0.57509625 0.43936962 1.4178294 1.2932857 -1.099692 0.005877994 0.8137223 -0.45510313 -0.6207646 -0.40568134 1.6842382 -1.5479296 -1.2295939 -0.8007669 -0.5595617 1.0777669 -0.58748424 -1.011503 0.35684222 0.54734707 -0.25680068 -0.33307242 -3.0217857 -1.7333986 0.13350968 -0.42065307 -1.3458987 2.0731883 0.55748475 1.7654879 0.7432915 -0.5733305 2.1768534 -0.51473254 0.7603649 -3.0298145 2.5678492 1.4681323 -0.7269936 1.3568586 1.0048767 -0.9325698 -2.6128664 1.4456903 1.261729 -0.82704675 0.42304772 0.20984702 3.1053693 2.1653607 0.5108092 0.0675225 -0.6498018 1.2948319 1.7475902 -4.519883 -0.9390093 1.5642499 -0.543015 -0.8360679 -1.6856211 -0.2727406 -2.3080308 1.2849832 1.294285 -1.2126081 -0.64281535 1.4774163 2.2195094 -1.7822224 -2.4756994 1.8187476 0.8168113 -1.2668127 1.3281927 -0.1730268 0.99020624 2.8116324 -1.938737 -0.050214507 -0.19736178 3.3470838 0.17270684 1.5070329 -1.1374484 -0.011936754 2.3510404 2.0441802 -0.10107395 -0.8699941 0.53428686 -0.22639138 -2.7638614 -0.4977284 0.43170255 -0.2826323 -2.8486202 0.25274065 -0.25565004 0.5697953 1.05014 2.176384 1.4713914 -0.7588518 1.2637559 1.2427804 3.04935 -0.63400835 1.2177889 1.3319647 -0.09288126 0.3133172 -0.11286033 1.1528896 -0.83365935 -0.79133373 0.9647967 -1.1690946 1.4095907 -0.3264755 -0.3272066 0.4060568 1.538785 -1.3312621 1.3816769 -0.093052566 0.36022615 -1.5570995 0.16176102 0.3865955 -0.006391868 2.4281013 -1.3737562 0.96578884 -1.4751985 1.8177522 -0.41872215 0.27326533 -0.7716705 1.2593172 0.5114689 1.1059868 0.044641137 -1.189721 0.77690846 -0.49276108 -0.84393024 -1.6463124 -1.6707709 -1.834585 -0.7685244 0.6230974 0.29799253 -0.81989926 -0.46678376 0.2933945 -0.46249685 0.51459366 -1.3836625 0.8584471 0.6054962 0.798 -0.37074798 0.26307693 0.09966596 -0.8907755 1.2504938 -0.09079379 -0.23714845 -1.0336014 0.34409815 -1.1915314 -1.7463852 -1.1023704 -1.2170136 1.4731176 1.6833056 0.6749464 0.9891616 -0.42504066 -0.43143237 -1.4720254 0.75987667 1.270911 -1.6853935 0.3088725 0.16581564 1.7869647 0.50784504 -0.3071522 -3.2497447 2.8542738 -0.5852666 0.7282598 -0.009592332 0.78734094 -0.024974553 0.4831705 0.85555315 1.7361757 1.466178 0.8118723 -0.18735515 -0.26937336 -0.2072276 -0.77219856 0.17753951 0.29545224 0.14557277 0.92732584	Methyl propenyl ketone is an enone that is pent-2-ene in which the two methylene hydrogens have been replaced by an oxo group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a human urinary metabolite, a biomarker, a plant metabolite and a mouse metabolite.
11792612	4.076579 9.304328 1.1508147 -6.1870728 -2.5939941 -5.748495 -7.549249 0.17349926 -13.13441 9.111146 16.108313 -7.2048235 5.887214 2.5186248 2.7732196 -3.8855734 6.9652944 7.4885464 -13.330038 3.284366 0.43470693 -0.5603373 1.7063005 -9.815633 -6.2078676 6.081706 2.1546924 13.1723 -5.3372197 -6.7722673 -0.061212488 -6.731262 -4.8400145 4.777056 16.255323 9.193303 0.12702732 10.725312 0.35587394 6.866011 2.961296 -11.260209 -2.8005042 -1.6479053 -9.829275 3.8280096 0.02561231 1.9891629 -3.9145539 4.9938493 10.094744 7.5174413 8.933342 7.6346316 2.6746378 -6.4728127 -2.675128 1.4532219 0.77152354 -5.3191195 0.85303473 -11.434588 -1.494598 14.589144 3.293777 1.3623587 2.6790073 0.028955817 5.7709937 -13.268419 5.881345 -2.986149 -4.0645423 1.228547 -0.6095351 4.3079357 -3.3368595 10.268583 5.619384 2.76795 -3.7956097 1.4045597 3.6699064 13.879705 2.9747937 -0.8244754 -3.0737438 -1.2422733 12.006479 -10.883691 2.696338 3.6602218 10.479499 -3.7414196 -3.104399 -1.350752 -1.5698667 1.2924352 1.5644658 4.697756 4.688367 0.8161626 -6.5197306 -1.1206428 -9.581184 7.472142 -1.1539031 1.4779277 5.7647395 8.507725 -5.345016 1.5027971 -13.506407 -6.8882575 -1.9524146 3.2539852 -9.923493 10.194598 7.568184 10.62223 16.57494 0.17579213 5.579344 1.2526982 12.180132 -22.353037 10.983242 16.12314 -6.9321737 13.046539 11.306405 -9.817113 -5.1788416 2.4416726 9.697427 -5.335733 4.8078365 -0.2717895 13.301933 5.652572 -3.006751 0.018140256 4.437039 5.1991897 9.96992 -17.782045 -4.953038 11.779955 -9.140528 -1.6761273 -1.5581994 -3.260223 -12.434226 2.7278662 -2.9786782 1.9053984 -0.8036667 9.989635 16.765903 -4.1575794 -12.592536 7.4556837 -1.0907092 -5.338452 11.751882 1.7888968 2.0508683 12.684104 -3.6160839 6.4128976 -0.32861283 7.716901 -0.26204693 5.008156 0.38348153 3.4862313 13.758932 2.7554033 -7.764525 -4.5386057 0.2992851 3.4701638 -5.02126 -0.27130544 9.436961 2.3925908 -5.285783 -2.483771 5.1406784 8.1863365 2.3114676 11.8358345 1.6996602 -2.2317731 3.7025747 7.5913143 8.388601 4.8661246 7.7162714 3.5117059 0.38914078 2.8793461 2.304964 -0.7317936 4.447488 -6.4550595 1.2066884 -6.957583 3.6558466 -3.7920728 -4.720268 4.261636 9.773059 -11.717668 6.0706353 -5.171313 2.4372087 -9.758786 6.787612 -5.529341 -5.175398 12.526387 -7.9355907 4.289324 -19.163216 6.9117002 -10.335548 -2.510583 -5.931366 6.2766953 6.991831 1.6875143 -0.85181326 -6.8179393 3.49567 0.90896493 12.091377 -3.5568357 -10.5009575 -7.9449844 -3.541827 -1.7037216 1.8919547 -2.248536 -1.3424531 5.5778923 -2.8851023 0.87064207 -5.2556376 15.531275 11.260961 2.285474 -2.1639807 2.166993 5.959673 -7.1805825 12.228386 -2.310587 -11.696073 -7.6712036 6.0439425 -5.62718 -5.635248 -4.9945188 1.9032043 2.403491 9.25931 -5.498147 10.360376 -2.880261 -6.8776784 -2.1446543 -0.21247768 3.1904361 -3.8092601 15.730473 -1.0133634 3.239858 9.633864 -6.290213 -8.991522 8.838699 -3.6999524 3.1708682 8.219451 10.390623 1.8674446 -6.330097 8.204221 9.398028 4.9970536 1.3507235 5.844813 -1.2310542 5.364487 -0.5587352 3.0023623 1.1283187 0.76361716 1.704313	(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid is a very long-chain polyunsaturated fatty acid that is tetracosanoic acid having six double bonds located at positions 6, 9, 12, 15, 18 and 21 (the (6Z,9Z,12Z,15Z,18Z,21Z-isomer). It is an omega-3 fatty acid and a tetracosahexaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoate.
145944423	-2.7676697 8.924293 4.7276793 -0.06839892 0.6453662 -23.819376 2.5308506 -1.4898473 14.825555 4.5777783 -1.8035537 -6.357729 -12.653319 10.897878 6.4246006 -2.2629578 6.9520392 -9.80268 -29.570133 13.2309475 -6.8743896 -17.561594 -12.414344 -5.145935 -11.34792 3.3906262 1.5410644 6.778403 2.5505145 -6.3316274 2.7327185 -1.3801708 3.5005896 10.194464 21.385702 -0.98156345 -6.129726 11.336694 1.9226024 -0.31551486 -14.11853 3.6278973 -2.7851322 1.1824306 -3.0199034 0.20628211 -1.2615417 7.801495 -0.60566956 24.869051 7.6343055 -3.5730538 11.66081 -0.28267968 17.729773 1.2511685 -5.379547 11.200255 -4.457633 -1.651506 4.500346 -8.810677 0.42094105 6.666786 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621626 5.7291193 1.164296 -8.070497 -18.998228 13.876264 -1.4168137 2.7526484 -9.8471775 -8.098569 -5.662954 3.143171 5.575374 -1.7790232 11.053701 2.2501845 8.143002 -4.4674654 -1.2498723 -1.3259257 -1.0202206 2.2167058 -1.3435912 -6.0092235 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690907 -15.67568 -0.009830318 12.539875 5.804917 -0.35735857 2.8706617 1.8010124 3.9824848 -8.510967 7.849775 6.359207 -3.129956 17.194715 -11.685909 -4.972696 5.4839735 12.363859 8.860177 11.313978 3.8626952 -13.79289 -4.4667645 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.93461114 4.1060457 -13.205128 17.996773 25.475784 5.8183584 6.91315 -4.150454 16.19768 16.069405 -10.216078 0.3692842 4.982234 3.7721028 25.004341 -6.244418 -9.959959 17.836979 -15.197036 2.8414674 11.312937 4.7747183 -10.966611 4.1883802 -0.89238644 7.1595297 21.604187 10.640278 21.880085 -5.749275 -20.186941 2.348158 -8.891603 -0.26268715 6.38454 -2.47151 33.420555 8.366241 -11.492624 -0.8515074 9.60824 13.641921 8.65439 -2.7280657 -3.7479196 1.8112838 12.680931 13.078491 -2.9099698 -0.79655445 -13.672089 2.506515 -11.8530035 -0.54112333 0.7833086 -5.5562134 4.542305 -9.978342 3.5980015 -1.7908063 7.2377577 6.4749513 2.5941606 8.333599 1.3906658 8.710759 1.6800828 1.0755739 2.2909007 2.3216932 2.475566 -0.87251 6.6466875 15.423354 6.629505 -0.74061334 -3.9736788 0.9307989 -0.12691478 9.631725 2.8661907 -2.5883932 -9.815219 -4.7480407 -6.842365 9.293839 -1.4172683 1.2834578 5.0245347 -8.380707 -3.0995784 -3.2961931 0.7515594 11.088756 -4.177048 -12.419394 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.9515665 4.4055433 3.213666 -4.0082607 0.6980284 13.389868 -0.7427129 -15.791159 -7.2667303 -5.493869 -2.839962 -2.110653 -1.2566276 10.519647 3.6748147 1.8503069 -8.261327 -2.4552398 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128888 10.597988 -0.22893682 -17.344364 -8.135872 5.610282 -10.033369 -6.27443 3.022715 -0.46489853 2.0203261 -4.477712 8.769502 5.0593524 10.813045 -1.006665 1.2385703 0.28207782 0.30472773 0.34350485 17.867342 16.917974 -1.1651942 -7.872504 7.916541 7.297976 1.2602175 -4.6192713 2.0765831 0.21800825 11.184883 -10.191344 -7.731311 -6.0565696 14.520802 4.8039727 3.2838 -6.484616 20.266367 -1.693293 4.509104 -16.371937 -2.149266 -5.132756 8.917708 4.057968	L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp is any branched trisaccharide consisting of D-galactopyranose having an L-fucosyl residue at the 2-position and a D-galactosyl residue at the 3-position.
68978	-0.26437047 -0.24221344 -0.8842129 0.3230297 -1.6028545 0.864445 0.25770766 -0.304278 -0.38749802 0.4849134 0.906533 -0.73464286 0.48411435 1.3010647 0.5458073 -0.7255841 0.49245402 -0.44923428 -1.223455 0.72148323 -0.83046424 -0.504229 -0.69552654 0.016302492 -1.1213557 -0.07875725 -0.54934734 1.0958713 0.07137485 -1.4684159 0.0262869 0.025163185 -0.24277304 1.6186407 1.5542839 0.052449055 -0.27962703 0.20027813 0.5367776 -0.5168181 0.011247574 0.47953954 -0.04096034 -0.7539307 -0.382798 0.05343983 0.9309923 -0.5154961 0.21669832 0.5708072 0.99206775 -0.6085554 0.23276883 0.2961052 0.6668985 0.77572846 0.06652306 -0.41252726 -0.52431214 -0.5665796 0.32448643 -0.58132374 0.66365016 1.8064519 -0.5388377 -0.019248977 0.508295 0.3967163 -0.4235772 -0.1935893 -0.18696676 0.21658444 -1.6512017 -0.31583297 -0.030322216 -0.020087756 -0.54247105 0.26549295 0.27754927 0.5390427 -0.023924643 0.24183683 -0.2672783 1.4578607 -0.057682745 -0.3208909 0.42563817 -0.79690665 1.3866726 -0.39711308 -0.43664494 -0.3734643 0.32161686 -0.059125513 -0.15592065 0.8105548 0.84909576 0.19513354 0.47037855 -0.17200726 0.6452548 -0.7566733 -0.08027615 0.39742374 -0.30999494 0.20330791 0.49012768 -0.019792002 -0.32317767 1.0458908 -0.68393254 0.09623456 -1.1767197 -1.0849121 -0.3497555 0.16108572 -0.07029456 0.0077596894 0.32388833 0.6747806 -0.2537191 0.15711063 0.40374684 0.4628386 0.045038857 -1.021704 1.2489808 0.47595063 0.38281646 1.2077641 0.8272231 -0.5914798 -1.1791437 0.1525927 -0.2178582 -0.13455811 0.11076075 0.4917573 1.1742557 0.6699343 -0.41478062 0.3048618 -0.17047775 -0.018897165 0.82656556 -1.3190719 -1.0506784 0.95659965 -0.73452824 -0.17936026 -0.67401254 -0.68030506 -1.3324776 0.55470365 0.37255815 -0.52160805 -0.3822481 0.7332164 0.36625 -0.5308067 -0.100602195 0.21206349 -0.4869842 -0.2350287 -0.11208233 -0.28115788 1.2907057 1.4203011 -1.0014384 0.20419621 0.6118024 1.2232834 -0.28161663 0.5647112 0.027205154 -0.5744161 0.7715607 0.8089059 -0.08769937 -0.42172664 0.20208375 0.13238488 -0.14764987 -0.027830072 -0.2131876 0.097120784 -1.6099006 0.9376904 0.19145374 0.008323913 0.82719827 0.8945254 0.04623886 -0.6334075 1.0271269 -0.5021419 0.19401538 -0.18983427 0.81539553 0.49787474 0.27877417 0.25258335 0.7410535 0.68483675 -0.4410452 -0.06872882 -0.1597759 -0.15867658 0.34284854 0.16916835 0.047428146 0.39886746 0.35395056 -0.09269778 0.852817 0.63791966 -0.33037445 1.1644474 0.08211238 0.6596481 0.19537595 -0.73655427 -0.162329 -0.22741455 -0.74738806 0.20096795 0.17230926 -0.8954724 -0.02513963 0.46295685 0.65502477 1.0568547 -0.04678466 -0.85916376 0.6287254 0.26394427 -0.61698514 -0.037342347 0.086757004 -0.60732603 0.27004862 -0.01884129 0.1773636 0.32809818 -0.92847335 -0.3094566 0.55780387 -0.1553945 -0.935507 -0.50625503 -0.20779261 0.018179253 1.1223078 0.6165128 0.39672798 0.18960132 0.12450828 -0.07714428 -0.13089405 -0.58874196 -0.20577334 0.39736718 -1.3179318 -0.25929138 -0.10129384 0.16248795 0.80323297 -0.042327628 0.78058094 -0.24379112 -0.28963044 -0.40119076 0.41921318 0.45060277 0.3658685 -1.5518934 0.0840013 1.0638256 0.3472922 -0.43513063 -0.95895875 -0.08379148 -0.96249443 0.75714123 0.8609481 0.008151593 -0.5931398 0.19839215 0.04721407 0.5852057 0.9338177 0.06628101 0.55845153 -0.9611428 -0.09863652 -0.9727093 -0.3124018 1.0033311 0.16650929 -0.1705844	Trimethylarsine is an arsine that is arsane in which each of the hydrogens is substituted by a methyl group. It derives from a hydride of an arsane.
11292680	-2.511211 5.5054126 -2.8348095 -5.69093 -1.4583858 -9.442414 -4.7249136 2.8029609 -7.136358 2.7251716 7.7492976 -8.791862 1.6125672 5.4743495 4.141784 -4.574979 -1.4625396 -1.9895871 -10.639972 6.8019395 -10.298149 -2.089527 -0.25295186 -8.13804 -2.3521442 -1.6111426 -0.27500665 8.4549465 -3.757703 -6.8780184 -1.6432207 -1.8473892 -0.79980206 7.275324 3.331688 6.8882055 0.90017724 3.012554 -0.5341613 2.5021284 -2.2478356 2.610199 1.1058682 -2.9794595 -6.480662 -2.7663903 9.903426 -3.7592463 -2.0542188 6.006932 9.513109 1.9499824 2.981633 3.6754594 -1.0547723 0.44605178 -0.3181162 -3.7201474 -5.788865 -2.3033278 -1.6553059 -2.5409634 2.5752838 4.71203 -5.294534 5.7820654 1.786522 1.7416537 -1.5879259 1.922711 -0.41418415 6.062668 -5.8207006 0.10761322 -4.316506 -1.9174156 -7.7014527 7.2036777 6.4658437 10.9606085 0.63649213 -2.136216 -0.09222142 3.830409 -0.30858 -4.7420044 0.07568103 -0.55278903 11.132447 -1.7361135 -3.1634347 -8.906167 -2.2667224 2.8887193 0.009950183 4.224331 1.9938239 -0.72017545 -7.6871643 2.3214753 -3.1893923 -2.8584373 -4.453909 -1.5968071 3.2601173 -1.3895155 -3.3919828 -5.0032144 -0.436009 4.0117702 -7.62934 -6.912754 -6.955917 -3.177142 4.0290833 -2.2955437 4.9583125 5.3616443 -0.6818861 8.703178 2.1298783 -0.837828 -5.0945144 -1.8088629 7.8161454 -8.17058 9.01344 7.906707 0.15618321 0.5948144 10.404282 -1.4809194 -9.351509 4.254442 4.202774 1.7437481 -2.8691962 -5.90557 4.640381 2.749011 -4.176142 -0.27860385 -1.7110819 3.160693 12.5350895 -9.11919 -2.796914 3.0005372 -5.5505877 -0.011609413 8.787843 -8.718181 -10.822487 3.7457023 -1.5838703 -2.0209806 1.6667985 0.30754822 2.4108827 -8.739237 -1.5583943 -0.87745225 -5.1696243 -2.9990644 4.315288 -3.7467217 12.483808 5.3245864 -4.5862083 -2.4353046 -0.6442444 2.6226988 5.9831276 1.490042 2.2603462 -5.55373 7.7032666 3.6632276 -9.730455 -6.091907 8.558275 1.8681917 -5.623955 1.0979434 4.597261 3.2713683 -8.00664 5.9707284 -1.293462 2.8965929 9.486343 1.8903242 2.0528183 -4.649007 -2.5597508 -5.3349895 5.791763 1.9934131 -0.3214656 -0.7076152 0.11535921 -9.758941 3.379328 5.551376 0.82702005 2.1955621 2.5701964 -0.53545505 7.69712 5.022152 -1.2033961 5.5601363 0.8678959 3.4799886 4.7958555 3.8747642 -4.115124 4.466016 -0.34588653 -2.3191726 0.8356353 -8.461581 -7.5286384 -2.687719 -9.122342 1.1503145 5.7976236 0.28695425 -0.23275152 0.7282338 3.2547114 13.200778 -0.82711273 -3.0490513 0.63391405 0.17113172 -1.9077897 0.041959662 -0.6727202 -0.92698574 -0.9189942 -1.9487542 -1.5278823 0.0015112446 -2.4089522 -2.7026114 4.0063124 -2.4214835 -7.5279846 1.4457159 1.9121429 5.8017774 6.0746803 0.91423845 -5.5813227 0.21544364 4.440421 -2.7129138 1.5676818 -3.5817657 -0.79587424 -2.0655391 -6.2980247 4.884292 -4.497722 -0.59348375 -0.42327553 2.5995686 2.1600077 4.44353 2.1311536 -3.872551 0.5829713 8.791489 13.619292 -6.2965693 4.178892 5.4038544 1.7202275 -2.8103318 -9.201101 -6.3141346 -5.283465 10.841591 7.438113 -2.4585311 4.751869 -0.10143501 5.904091 0.24484885 6.5358357 0.3807918 8.201262 -7.205307 0.29613218 -6.830989 -1.3306037 1.7424194 1.8502079 3.9588323	N(2)-([biphenyl]-4-ylsulfonyl)-N-hydroxy-N(2)-isopropoxy-D-valinamide is a hydroxamic acid that is N-hydroxy-D-valinamide in which the alpha-amino group has been substituted by isopropoxy and [biphenyl]-4-ylsulfonyl groups. A selective matrix metalloproteinase-2 (MMP-2) inhibitor, it is one of the most potent inducers of autophagy. Its physiological roles include angiogenesis, cancer metastasis, embryogenesis, tissue remodeling in development, and wound healing. It has a role as an EC 3.4.24.24 (gelatinase A) inhibitor, an autophagy inducer, an antineoplastic agent and a melanin synthesis inhibitor. It is a hydroxamic acid and a D-valine derivative.
70678603	9.592599 32.688583 -11.1123495 -20.62328 2.5607944 -33.710587 -24.75784 25.792316 8.379075 25.453508 24.917112 -51.05959 -7.5718427 27.742577 7.813889 -26.78823 22.272863 -9.451618 -62.46937 10.918129 -16.71286 -34.69431 -31.738657 -14.217131 -22.73441 21.626219 -0.34927636 35.56346 -9.821932 -41.485462 1.4672335 -2.0604534 3.9139056 30.2945 32.67481 4.2245398 -12.725884 30.143478 4.9819536 5.5800653 -23.883595 3.9837947 2.7902899 -28.795198 -34.232574 -2.4249313 1.9630096 2.6840372 -5.793026 22.033037 23.683805 -16.370945 20.444101 21.136148 22.600653 7.477592 5.182357 -7.786555 -18.982779 -15.27829 21.728926 -18.5526 1.904483 18.727547 -20.468407 -6.308234 16.458975 27.353546 0.17097905 -1.4232241 2.8359642 10.331879 -46.670002 -4.566517 -1.9916854 -5.1179094 -18.600075 18.499762 19.441833 33.576313 -6.0314837 -22.62766 -10.662629 27.557001 8.561319 2.149847 20.048275 10.827879 20.740582 -21.859451 -16.89192 3.5675082 6.1551557 -3.7809253 -10.661871 10.552089 16.18923 1.6540829 -9.802311 -2.1535776 11.6354475 -23.967142 -32.97921 -1.9022214 11.737795 -1.3132383 13.491228 -20.992289 1.5596164 34.573772 -19.966265 8.721666 -21.40261 -11.74367 36.00331 -8.23917 14.753683 -6.4533124 20.468445 32.823708 29.36058 -8.310721 -35.088806 -1.2182317 18.62879 -44.718113 52.612366 18.508038 -3.0737598 32.361107 24.463747 -6.8623137 -30.373268 24.04218 51.18714 10.012224 12.720756 11.507158 57.282528 38.23084 -10.782278 -16.972416 -1.0467389 21.099413 35.67261 -36.47747 -19.460327 40.277664 -42.080967 3.9142623 17.171488 3.2750406 -57.826244 -3.7013776 -7.282435 0.9438994 42.228115 37.95996 40.10299 -30.752497 -26.244513 3.5943522 -29.052246 -24.075644 9.083069 -22.197437 52.242054 24.400507 -23.434372 -3.2666302 -0.17907092 9.826192 22.911728 -6.192061 4.822563 -19.179655 21.991465 23.902075 -0.05016148 -4.02493 3.0857098 -0.6396897 -19.246967 -18.004143 27.287142 -8.036924 -26.299154 13.214227 11.032626 6.631661 49.31955 23.543762 -1.2986546 -9.911741 -13.740287 6.262097 10.719188 -4.8376145 7.7033825 -2.7810369 -12.769113 -16.754116 12.503714 34.88593 -7.040728 -0.51205885 13.976548 -7.590744 21.984922 25.578423 3.2597406 24.78491 3.3303294 -2.743831 15.276582 12.853835 -3.8275404 10.205871 14.407715 2.4566805 11.942137 -34.069805 -27.422514 11.504191 -38.62034 -15.921815 3.4508471 -18.176731 -1.2746601 -6.8888702 0.43671596 22.122004 -13.746825 -28.940647 6.1493382 17.156397 42.728012 -9.59666 3.7966278 -19.21286 11.058121 2.6587126 -23.41468 2.540236 -1.5195436 -18.903708 9.322894 7.289521 -2.1858392 -5.499207 29.451666 12.584886 -10.471345 8.736795 3.499545 33.01606 19.013466 -28.80532 -4.5732727 -27.52889 -6.7521687 -26.19693 -9.896847 15.353011 1.9241099 4.6130486 6.4901476 8.514376 9.57538 -9.1547575 -12.5099125 17.101439 23.210224 14.295116 32.563248 1.6631019 7.0558443 -0.9421854 -5.9462667 -7.7014966 -7.4566565 -16.959702 -4.780565 -6.316625 17.447151 -21.14326 -11.285481 -5.4203105 23.675304 -19.224302 26.785667 -5.355445 37.05669 -4.8272786 -1.8458085 -41.178764 9.718754 13.539629 9.991276 27.524813	Adenosylcobalamin 5'-phosphate(2-) is the conjugate base of adenosylcobalamin 5'-phosphate, formed by loss of two protons from the 5'-phosphate group. It is an organophosphate oxoanion and an alkylcob(III)alamin. It is a conjugate base of an adenosylcobalamin 5'-phosphate.
192878	-1.4933231 2.085322 -0.61822784 -2.9102259 -1.6343515 -4.2811847 0.5692269 2.1698415 -1.5342785 1.9688001 2.4864454 -2.9625351 0.5236208 -0.48681638 -0.20120823 -2.111142 1.1788726 -0.13899614 -4.3637757 1.6425872 -2.2240958 -3.4392533 -2.0548117 -3.1417854 -1.9890804 0.4642032 2.4489214 3.1864545 -1.3883401 -3.8232954 -0.29463696 -1.9915037 0.6891636 3.4661608 3.214651 4.0143647 -0.14400247 2.536399 0.7409257 3.7025635 -0.16140687 -0.30446327 -0.53922385 -0.69184583 -4.1393323 1.4679364 0.39224488 1.4557364 -1.6265088 3.489978 3.0209124 0.6125223 1.7204874 2.2045677 3.3309357 -0.34323585 0.005250193 0.88048476 0.027838327 -1.0018479 0.44816253 -1.8035499 2.4948928 2.9102256 -3.4696386 3.1694078 2.6742952 1.0150082 1.850353 -0.9552439 1.7510324 2.2428145 -3.8239808 0.65509015 -2.0683153 -0.23020235 -3.258101 0.49058336 0.92206216 2.3447304 -4.6895556 -2.4778202 -0.67654353 2.891259 2.0438533 -2.448998 -0.351109 1.309109 2.5191538 -0.058977395 -0.29144934 1.3097988 0.99187267 2.5599012 -0.8770003 0.022424027 1.1416136 -1.1568083 -1.1312348 -0.48860902 1.7005162 0.7439666 -2.9561102 -2.6058278 -1.1749872 -0.7427237 -2.5412002 0.037954897 0.5732793 2.62392 -3.4810436 -1.5396538 -3.9482338 0.07854317 -0.03863191 -1.5648047 0.4685047 3.4188628 1.5023534 4.0038824 1.8075922 1.0383731 -0.611112 -1.1940212 1.7564962 -4.35187 5.5473294 5.28726 -2.2320557 1.590079 3.9738798 1.1722095 -4.210097 3.4801366 3.0463905 -0.9833358 -0.59300464 -0.5373995 7.9446654 1.3365103 -0.943226 -0.91344976 0.59954685 3.895421 4.435868 -5.8170724 -1.2573068 2.9396796 -3.473534 -0.34464473 0.25549266 -0.6760902 -4.261327 1.418004 0.8656615 -0.20437215 3.9268835 1.5002038 4.9815454 -1.3127251 -5.994777 1.8369427 -1.3911784 -2.8759084 1.1827145 -2.6430883 3.9683354 3.1079736 -3.6966724 0.50027204 0.49162626 3.6091828 1.1641772 0.96882874 -0.8015918 -1.67072 6.5339937 4.849123 -4.1457677 -5.1866217 2.0532603 -1.3265834 -3.1959243 2.200324 2.3329067 1.5499953 -2.0922997 0.41409984 1.8989921 1.5923394 3.2464542 4.0046673 1.9385041 -1.9341687 -0.5215939 1.177928 2.3363168 1.5901965 1.39935 -0.038908042 -3.3658652 -0.9011675 1.137372 2.5364163 -0.48357695 -0.76019686 2.332937 1.3896704 2.2219841 1.80948 -0.054301843 0.8010696 0.8230501 -2.4267364 1.7971672 -0.074485496 -2.3489196 -1.0724639 2.9458961 -0.23407525 -0.7432685 3.5516276 -3.29152 2.473228 -4.17451 1.2693127 -1.8886056 2.0988991 -3.0778947 2.5760946 -0.15131961 0.5621164 -3.2277813 -1.2418766 1.356466 0.8709471 1.813977 -1.2786056 -2.3397448 -0.86360437 0.41769785 0.92350805 -0.07715827 -1.1838394 0.6447021 -1.3616575 -0.76230794 -0.12664005 -2.635421 2.0220165 3.6562126 1.2378612 0.20317087 2.7646255 -0.8187736 -1.1562204 3.9214323 -2.0532484 0.62207985 0.055240005 0.5399981 -3.3795466 -1.1460316 -1.1799079 -0.29189453 1.0131805 2.4983454 1.2378255 3.5622425 -2.0212507 -1.4784385 -0.4391818 1.2775643 2.827095 2.4656286 0.97888327 -0.56590986 0.27228066 0.32006255 -0.5846265 -4.451716 1.389894 0.27786848 0.7996484 3.6113958 -0.80465937 0.2745089 -0.17539579 3.0564463 1.4210273 4.5946417 -1.6026585 2.9413402 -1.8586048 -1.2863022 -2.74126 0.15565163 -0.22632453 3.091626 1.0456784	2-acetamido-5-oxopentanoic acid is a glutamic semialdehyde that is L-glutamate 5-semialdehyde in which one of the hydrogens of the amino group has been replaced by an acetyl group. It is a member of acetamides and a glutamic semialdehyde. It derives from a L-glutamic 5-semialdehyde. It is a conjugate acid of a 2-acetamido-5-oxopentanoate.
53481587	-0.8147243 2.148544 -1.1690328 -0.28191695 -0.375314 -3.5144064 -1.9429693 0.15192102 0.115692884 0.8573931 2.8003793 -3.4386358 0.56042653 5.0553684 3.47292 2.3792994 3.4522593 1.0060271 -5.330272 3.0574603 -2.7175357 -3.3170137 0.6238309 -3.4706311 0.008738518 1.1589262 0.45175445 3.9784737 -0.93855727 -0.4504799 -0.328106 -0.6656756 2.731253 3.5044293 1.4870114 1.2939247 -0.1663065 1.1208279 -0.2243238 -0.95705724 -1.4854597 0.24711868 0.04856254 -2.4577188 1.8058331 -0.73314685 3.1578016 -0.8395376 1.1304189 4.2461395 2.213876 -0.79423964 2.013674 1.1448432 -0.063233 1.553813 -3.3683438 0.42325762 -1.5380641 -0.18503192 -1.2180978 -1.0747659 -0.9753282 1.734057 -0.70564985 -2.394535 0.3946439 2.993959 -1.4001703 0.50518936 1.7848449 0.9990664 -1.3153145 -0.6602263 -0.38425058 -3.3999655 -3.8938837 5.11291 5.11826 3.1022217 1.306564 -2.5300071 -0.20759207 1.302117 0.7757343 -1.6805007 0.67872065 -1.3931242 5.3945203 -1.9998405 0.18487398 -2.5800378 -0.8724737 0.8299585 0.28424388 2.067207 0.6293899 0.16940148 -2.9362507 -0.48819393 1.310338 -4.4473677 -5.341744 -0.8424771 4.7513614 -0.2611813 -1.2264148 -1.2638092 0.2771502 0.2690375 -2.3756855 -1.1342229 -0.046681672 -0.386773 4.8295126 -3.9240172 0.14963078 -1.0673137 1.8962241 3.9452374 2.472585 0.22013974 -4.691503 -2.2337043 5.078537 -3.8053002 3.729876 2.3393805 -2.5462337 2.157253 0.34989667 0.24755561 -5.353369 -0.31415015 6.830756 3.5742595 0.08967389 -2.3845909 2.9354787 4.810527 -2.6291547 -1.512867 0.08800977 2.8019664 4.6837454 -2.6819222 -1.8668374 0.9860285 -3.2736146 1.439925 3.1468287 -0.27665526 -7.8254595 0.77948856 -1.0382597 0.74281347 5.498367 0.812922 -0.24316336 -3.974011 -2.0477204 0.548003 -2.513211 -0.923068 2.2257752 -1.6866739 5.972326 2.021613 -1.8125155 -3.1798136 -1.8917509 0.7236305 3.5249262 -1.9123967 1.2949477 -0.54133373 1.0740486 2.606136 -0.9615252 3.5230095 1.0417773 -1.4734914 -4.925906 -1.8317575 2.873314 -3.061795 -2.2805238 1.0816598 0.1740634 1.1277872 3.2738755 1.2301872 0.75677294 -0.1781719 -3.8977003 1.1501374 2.8707724 -1.741631 -0.6795393 -0.4384252 2.2640867 -4.009246 2.575953 1.9947084 -0.6361156 0.0947361 -0.6168797 -1.3208246 1.7537515 1.8149562 0.24410674 3.8042974 -0.14225549 -1.0088278 2.9396367 0.3421358 -0.46286833 0.6684232 -0.91240597 -2.2466848 2.3180292 -4.6679354 -1.8477163 -0.73756975 -3.4500167 -2.8552904 1.8902134 -1.5519309 0.62625825 -2.343586 1.7248199 3.641947 2.0792654 -0.805472 -1.7389381 0.26244706 -0.14708067 1.3876795 0.28699815 -2.1973822 0.5818485 -4.024766 -2.9990988 0.6336814 0.6203286 -1.068056 0.94684434 0.41799012 -0.401795 0.80077016 2.1584303 3.8602483 0.1449159 2.0279233 -1.5835232 0.45404297 1.8701022 -5.161963 0.47897673 -1.315842 -1.1761898 -2.4808702 -3.2221594 1.1418775 -5.373326 -0.3630538 0.86804545 0.22196802 1.717171 2.4946554 1.7369049 -1.1209556 -1.01216 5.315998 4.0370173 -1.6345226 2.1115885 1.9433777 0.99623024 -1.0484618 -4.7491918 -3.526458 -1.9578264 2.3009279 3.9263945 -4.112646 -0.25434613 -0.5760399 4.223854 0.79205203 -0.49479333 -0.78560495 4.564926 -0.1608628 0.6217961 -2.483271 2.348824 -2.952505 1.8740796 1.3895806	3,5,6-trihydroxyindoline is a member of the class of indoles that is indoline with hydroxy substituents at positions 3,5 and 6. It is a member of indoles and a member of catechols. It derives from a hydride of an indoline.
72551464	9.271833 28.713388 5.463363 -12.306128 6.0602765 -30.034515 -8.810503 15.942871 -5.8595753 20.631409 28.06705 -21.41458 2.8862681 10.23546 7.8740196 -10.812477 11.618707 6.572052 -45.070854 16.917183 -20.533442 -18.693722 -17.039642 -26.203575 -21.897673 13.303904 6.2105765 29.599781 -12.08865 -19.18552 1.0762302 -6.217491 -1.6824547 19.850979 33.73346 15.974239 2.730691 29.634207 -0.9694402 9.1322565 -10.273448 -10.242585 -8.064947 -8.927349 -28.502861 2.575321 6.3810425 2.8187115 -5.1727495 16.14568 29.18911 6.8473544 20.03166 16.771477 21.351618 -12.390926 1.2829015 1.2786924 -7.3673553 -18.192787 4.757353 -23.910244 11.1360655 30.531609 -0.25741136 -0.037680335 7.7347302 1.2671614 9.754543 -6.9407253 4.806016 4.5028405 -24.437857 12.47757 -1.6691477 7.640403 -19.93276 19.110016 10.399087 9.039647 -13.704558 -7.6409802 2.873452 21.207571 5.019122 -4.2402983 11.967738 5.7239704 28.9487 -19.781668 -1.6336198 1.8810022 16.689182 -0.2895933 -8.228514 -1.7015811 12.395127 -1.4961499 8.295016 8.992602 15.629385 11.245934 -17.957026 -3.312826 -9.64368 4.340642 0.4565094 3.073368 12.531371 30.461205 -23.300047 -2.0082476 -24.394438 -8.039943 13.049328 -0.9204705 -12.054475 11.234339 20.74707 23.502188 32.721638 0.31524104 -22.502558 0.7337244 21.453463 -41.82302 38.474766 30.574297 -10.43325 31.852922 24.724558 -8.447392 -22.427017 22.136375 35.607452 -5.984535 12.07726 0.76800984 39.277603 19.489548 -6.0205226 -5.7278447 8.250354 21.488598 37.31067 -39.206123 -10.974698 37.268257 -32.70278 2.7719483 15.816004 -2.4245584 -34.35648 7.364696 -11.577951 8.472315 20.146769 30.850868 39.522877 -14.998517 -24.67936 7.393853 -24.061174 -15.500274 19.758886 -8.418098 32.61524 22.968773 -18.337833 4.43252 6.5884733 20.171976 11.725427 -2.7987516 1.1561639 -3.4953446 37.797234 12.289705 -11.528446 -11.238778 1.479183 0.7658185 -11.475326 -2.2754428 24.143585 4.665244 -6.197 -6.257434 9.319015 7.120934 17.242878 23.855217 3.340474 -6.489064 -1.5280653 14.571047 8.895739 1.5022322 4.456932 1.3699028 -8.15604 -8.423155 14.97985 14.885034 8.316628 -4.095894 2.9897895 -9.845658 14.916722 9.8094 0.5184989 7.5601087 9.399844 -7.2946777 4.065244 8.188698 -4.8800917 0.9124303 19.394993 -7.7049203 -8.514262 2.388023 -13.811439 12.066453 -36.08878 -4.2824116 -16.026016 -0.31867808 -4.4714246 5.6990795 5.2735744 14.488242 -8.327462 -11.596963 2.9722984 1.912053 29.670918 -6.4700027 -13.006654 -11.601658 2.7959425 -2.1468375 1.5569413 -8.423721 12.931749 4.654932 -1.6631424 -9.348771 -8.833156 13.332606 24.253548 10.218199 3.8567235 3.9185252 1.92592 1.5871811 15.33985 -24.107933 -16.341715 -8.429842 1.7311869 -14.732423 -8.55414 -7.7418103 9.777323 -1.8610169 16.268604 -3.073868 19.149769 -9.330975 -6.2106347 2.73829 10.625512 -0.37053248 19.693743 21.347979 -5.251773 -12.054493 10.33791 -4.030173 -6.5300536 0.37734458 -11.857854 3.523329 21.145805 -0.41284212 1.5589199 -11.301271 16.508825 3.0176246 18.22931 -2.4117417 20.682846 -7.4465175 7.3533716 -20.08478 1.2679845 9.3155155 7.405592 9.536135	(3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA(4-).
7564	-1.8776258 4.824823 -2.282283 -2.6548254 3.2243388 -6.061759 -6.3047433 2.6445808 -4.9972444 2.231231 3.3837113 -2.9083765 1.3697706 2.8917542 3.1927607 -1.9207618 1.1147203 0.47250354 -5.877483 2.463108 -3.8605077 -0.42663604 0.0055398494 -4.1042433 1.3638563 -0.81792915 -0.9841433 3.7869673 -1.1428357 -4.310883 -1.3314519 -0.7093428 1.9827963 1.926049 -0.9286368 4.1026196 2.0969212 1.9137608 0.54428107 -0.32408932 -2.7055933 2.6743534 2.6390834 -2.1354911 -2.7378 -2.421022 6.012339 -2.9381294 -2.0963485 2.3086653 5.482061 0.95668083 2.663346 1.0164113 -2.813089 -1.659571 -1.7831308 -3.636667 -4.75996 -0.3350517 1.670221 1.2579434 0.2624986 -0.24500552 -1.4244252 2.8867114 -0.84010655 0.24360178 -2.3615117 2.0710585 0.26416975 2.4580348 -1.9914253 1.4235525 -1.6898141 0.37901467 -2.2815216 3.2420363 3.947769 5.214463 2.1543667 -2.7955685 0.63898885 0.42854837 -2.5457323 -1.7245827 1.4193867 -2.1139154 4.98229 -0.8147256 -1.0375578 -5.942613 -0.8873364 1.8662367 1.4813386 1.0608169 -0.073111266 -1.1743876 -6.714904 0.24672592 -3.3230102 -1.7437885 -3.2137127 -1.3740046 2.6584756 0.507783 0.8518535 -4.1866436 2.085804 1.1149697 -4.045529 -3.835556 -3.1489022 -2.2061803 5.0495462 -2.974596 4.2127967 1.6134576 -0.30528137 4.4322295 0.3854134 -2.3299317 -3.78404 -1.0151668 7.1216793 -3.7668266 3.1027288 4.343927 0.40637565 0.6268053 4.6989155 1.0403663 -4.404704 1.4612217 3.1777804 1.7478285 -3.600122 -5.0919027 -0.49263495 2.6727326 -0.03987322 -0.7463639 1.3292296 2.2779467 7.9270973 -3.8918827 -1.2503519 1.6604699 -5.0703974 1.1455487 8.761805 -5.418833 -7.9846015 1.5474359 -1.689201 -0.70233655 1.6669189 -1.3124654 0.41963473 -6.248129 0.6302749 -2.0405328 -3.7900784 -1.5569018 4.607676 -1.9358563 7.905271 2.8834975 -2.0428882 -3.5268657 -0.9253513 -3.4323854 5.1248384 -0.9456861 4.5620427 -3.5449593 3.3062012 -1.2614305 -4.999582 -0.177093 6.9256706 -0.3656431 -3.1689365 -1.2379272 3.5260816 1.9657003 -5.4986033 1.244957 -1.3184142 0.03670726 6.8398137 -3.3296814 -1.0009223 -2.2758412 -4.8430743 -1.6926234 2.134514 -0.05882231 -0.11337756 -1.45845 0.66341865 -9.172813 1.1613079 1.4345529 0.99873966 1.5123215 1.0808766 -2.2102115 6.020029 2.2366326 -1.7065611 7.6621113 1.3236228 2.6929092 3.990919 1.2219386 -2.4472492 3.227647 -1.0366606 -3.2106125 2.735653 -8.142603 -6.063502 -2.5175688 -5.074953 1.2918794 5.3961697 -2.7350583 1.3110379 -1.9529556 0.121199846 7.6655006 1.5899336 -1.6224575 -2.4798274 0.5164615 -2.2750347 0.2099106 2.5078812 -1.208165 0.5386076 -3.4275873 -1.9582338 0.47441253 -2.0254395 -2.3807461 3.0825746 -1.2980945 -3.1713471 3.432026 1.007444 5.352949 4.31228 -0.3178559 -3.8286045 0.71019804 2.901718 -2.684775 0.30074087 -5.09888 -1.4903008 -0.8882907 -4.0305295 3.439001 -4.7486672 -1.6789742 -1.904968 2.306781 0.10534953 4.248675 1.4698172 -0.045349225 1.4498988 4.6132097 7.406957 -4.5188446 2.9830823 4.5140805 1.6013815 0.51784915 -5.0336976 -6.6920996 -2.4303296 6.250493 2.2554476 -1.8579595 3.9477668 -1.1629511 2.5434034 -1.988919 1.6809032 0.61029166 4.409101 -1.7082077 1.5824871 -2.7653859 1.2195574 1.0127947 -0.7227216 2.2693536	P-aminodiphenylamine is an aromatic amine that is the 4-amino derivative of diphenylamine. It has a role as an allergen. It is a secondary amino compound and an aromatic amine. It derives from a diphenylamine.
52921995	4.4270267 11.758279 0.29749274 -6.4892383 -4.8202734 -7.8860354 -7.854972 1.3579185 -11.415961 7.996073 14.051785 -7.012129 5.368132 5.1722317 3.5857265 -3.566057 7.084695 5.587036 -15.908796 5.41966 -1.7773852 -3.5579417 -0.60430956 -9.284974 -8.193564 5.223875 5.203545 14.086231 -5.8513446 -6.8558025 -0.16426618 -5.55701 -5.179299 5.4883738 16.838516 9.612261 1.1910197 6.575666 -1.0293155 5.128894 2.9317687 -7.940725 -1.9928677 -0.48896602 -9.130951 4.0635624 0.16181885 1.6709101 -3.9795847 3.5296102 9.367702 7.0761795 6.9844575 6.398527 1.4159746 -4.617319 -2.577955 2.8528934 1.9296434 -6.3654017 1.126833 -10.404772 -0.6934935 12.111482 1.2295469 0.8333439 4.552882 0.847651 4.766248 -12.3658 7.328769 0.30939728 -5.969502 0.236272 -1.7181146 4.1398125 -6.2435503 9.597503 5.2414403 4.989881 -4.2882447 1.3301451 3.8373866 12.600783 2.339802 -3.2695124 -3.9629228 -1.8207645 11.64379 -8.407143 2.3357267 0.79662037 8.640551 -2.8132386 -2.3402765 1.9205078 -2.2693624 1.1317031 -1.8993299 2.900593 5.350919 -0.9353685 -6.676582 -3.5160394 -5.8532763 5.753409 -4.342417 3.1902423 4.5478525 6.092697 -5.9186935 -1.943457 -13.257662 -6.6292615 -1.7097766 1.7348634 -10.708015 9.766639 6.2600603 10.994436 13.842898 0.17203265 5.394349 2.9401562 10.53973 -19.408474 10.767961 14.841888 -8.202646 9.625066 10.335786 -6.488035 -5.022297 0.91497785 8.979605 -7.3460402 1.9957378 -0.5627695 13.040125 4.1657248 -1.5540081 0.34312826 4.268425 6.093875 9.0199375 -17.026247 -4.4672103 8.96925 -7.600019 -2.4657722 -2.4646974 -4.143746 -12.588034 4.0404596 -0.15128154 -0.49655342 -2.1098351 9.796704 14.293666 -3.8243873 -10.793362 8.722845 1.7877626 -5.4269843 9.449434 1.6266335 3.4445622 10.120743 -1.9808037 4.8836327 -2.82906 9.899347 -0.85165465 3.2031648 -2.0488253 3.8742673 13.141165 3.7033503 -6.108509 -4.8877926 1.1728425 2.085129 -8.561047 -0.40877897 7.711351 3.1914396 -5.77345 -2.9825816 4.669969 7.5353913 3.9217126 11.458635 2.6668987 -4.782577 5.4854136 7.751053 9.136442 3.0787337 7.0871525 2.2933326 2.921248 3.884518 1.6281537 -1.7648761 4.7416363 -4.3964987 1.279141 -7.851798 5.970947 -4.3946342 -0.5846966 3.748195 7.9914207 -8.950787 5.191704 -4.092391 2.8604946 -8.21089 6.2631845 -4.6526923 -3.5162966 10.103004 -5.260399 4.0734725 -15.985579 5.7754345 -9.882113 -0.07304627 -4.5320086 7.307549 6.4604397 2.6001616 1.0705768 -5.203018 5.107196 -3.2173455 7.8899317 -4.6179204 -9.849706 -10.730819 -4.803856 -1.3900597 1.813715 -4.4189487 1.0750982 6.28164 -6.0382442 0.011233274 -5.4380403 12.215599 10.415857 3.1881583 -0.5590189 3.671696 4.2847695 -7.494977 11.846426 -0.55788356 -10.078559 -5.0874 6.3378553 -5.426114 -5.0791464 -4.263078 1.0661666 4.6065874 11.864034 -3.2196665 8.923932 -3.2933009 -4.6040335 -1.7177912 -1.8024018 2.1654894 -0.47278678 14.127276 0.20894867 4.124034 7.374363 -5.5575905 -9.25022 9.376962 -3.7060118 5.0386057 8.468143 8.153719 -0.6245362 -3.575755 8.804433 8.428137 4.85097 1.2973279 5.7431817 -3.2930253 2.0878015 -0.76338214 0.49766603 2.0368066 1.786715 0.7534896	(4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 21R-positions. It has a role as a human xenobiotic metabolite, an angiogenesis inhibitor, an apoptosis inhibitor and a mouse metabolite. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid.
122198191	-1.4026875 11.263077 2.4127636 -3.7218804 -1.3002466 -20.591967 -5.989061 -0.9140656 7.7595735 4.22921 8.6338005 -10.349858 -5.9186172 17.682297 8.711258 -0.54490083 10.680602 -3.8567781 -27.244513 13.42535 -5.16098 -15.8148775 -8.319112 -8.257396 -8.029606 2.171811 -0.55049944 14.598215 -0.37839848 -4.6151724 4.4585958 -1.9374965 7.1961994 10.034183 12.773341 1.6656206 -3.3545995 10.044788 -1.0842398 -4.7894673 -9.956341 5.688444 0.5881521 -6.7708917 2.7525737 -5.694015 6.5139413 -1.6761839 0.5250851 16.714823 10.267085 -5.240145 8.874788 3.1061711 7.39578 5.9233465 -9.281755 4.4022794 -6.14364 -2.454107 0.21032374 -6.654868 -5.743263 10.059276 -2.8140466 -4.6499624 3.8703027 5.4735713 -1.6314654 -2.5459368 0.87688136 2.599849 -4.9335485 4.22728 1.2254568 -7.053064 -17.047312 20.119635 7.4958687 8.283736 -3.8651485 -8.8920145 -2.1673055 1.7794249 3.485676 -4.602607 3.3133137 -3.9984894 16.82462 -8.273787 -0.9282389 -5.9506793 -2.69274 0.8150202 -0.15883993 0.21459584 6.368627 4.1655307 -3.8255506 -1.6469022 6.477884 -10.61855 -15.923231 -1.9107205 12.905021 6.7533116 -1.2072449 -6.837674 2.790406 5.0711164 -8.132056 2.0737712 1.3522816 -3.313915 20.741764 -10.489203 -2.625811 0.2318986 9.417957 10.876805 10.54112 3.0464237 -13.3546505 -3.7704475 12.948242 -22.678057 15.316152 9.839793 -12.811635 7.8822365 -0.09561597 2.919575 -15.984627 9.24124 26.108 11.27141 5.0160427 -4.4798512 13.084217 17.185436 -8.602948 -0.4050971 1.1611456 5.8575425 21.32109 -11.919995 -8.966443 10.3178425 -13.224595 3.565662 13.2187195 -0.090410866 -19.60111 4.6279125 -3.790964 7.791027 17.333273 6.085632 11.740754 -11.649632 -14.266837 1.4387305 -7.032414 -4.5032997 9.466554 -3.4438176 29.356798 9.505067 -9.998275 -5.406984 4.6920033 9.642876 10.668829 -5.9100194 -1.0762514 -1.3545598 10.520172 8.782396 -6.4331675 4.191983 -5.933146 0.0847918 -17.743963 -3.4899004 5.370454 -4.2511573 -2.597411 -2.1314394 1.492995 -0.20872353 6.85588 1.7638797 2.9184582 4.557056 -4.684609 3.777265 7.4606338 -2.7480264 0.77579296 1.2708921 4.490306 -7.493602 6.734524 12.999322 5.9163547 -0.35186902 -3.8334477 -0.59798485 4.425186 8.247635 0.101827115 2.4920526 -5.8629913 -7.6441646 1.0722837 6.1538653 -0.41994536 4.1670527 2.9323356 -5.409237 3.9302452 -11.330009 -5.5556273 5.2240515 -7.0097246 -10.395482 -0.29751843 -0.38569695 5.3257794 -1.6313858 4.8179545 8.908148 5.892925 -0.38831782 -6.0783057 -0.78082424 3.4308133 1.4058212 -9.978463 -7.651076 -2.4037929 -8.972712 -8.263181 -0.45475483 6.730857 -1.2754378 2.0594227 -3.737079 -3.8037658 -2.0924325 3.2093573 8.775524 -0.7681194 4.8756027 0.561782 5.197178 3.0392249 -15.266149 -2.8796647 -1.5811187 -8.822921 -9.099083 -2.8045113 3.389022 -6.3039923 -3.6119027 2.9443398 2.328058 5.1149216 2.1756618 4.9950175 -3.852917 -0.27569616 11.48867 19.559574 7.5050125 4.185037 1.648755 4.691838 3.0151427 -11.851337 -10.850818 -6.898148 8.202461 11.604693 -12.233532 -2.8562424 -4.1314583 17.580042 4.672593 1.7888296 -3.7382698 22.854597 -1.644067 4.5194645 -15.881572 1.7978749 -6.817752 8.203092 9.966772	Viscumneoside I is a viscumneoside that is homoeriodictyol in which the hydroxy groups at the 7 and 4' positions have been converted to the corresponding beta-D-glucopyranoside and beta-D-apiofuranoside derivatives, respectively. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a flavanone glycoside, a beta-D-glucoside and a viscumneoside. It derives from a homoeriodictyol and a beta-D-apiose.
23844069	-4.93854 6.428236 -4.8640513 -4.8527946 1.9906223 -15.936855 -9.404356 5.420294 -2.8767824 2.9004407 12.155338 -15.077524 2.012548 20.408985 12.765373 -0.25643986 9.355254 1.2006713 -21.819517 8.578494 -6.602003 -11.184932 1.2638513 -11.16231 4.5822697 -0.014136807 -0.99744993 14.611335 -4.509168 -3.7334368 -0.7969284 -3.6561635 8.50525 7.7432394 0.5544681 5.6928396 2.551364 3.163717 0.61650383 -4.8362117 -4.3198633 3.3407013 0.23271199 -11.970665 2.8485935 -6.092111 15.437096 -7.40836 2.7526548 14.329308 12.033476 0.6257994 5.710326 6.415819 -2.9052024 4.2652855 -14.314256 -8.640243 -6.1328535 -1.8697168 -6.1636715 -3.9170363 -4.3429837 1.9476295 -0.48189217 -2.2473202 3.1947615 5.323666 -3.5205593 8.013568 6.5140114 -1.2660422 0.15570265 2.6493971 -3.813207 -9.14116 -13.20283 19.528936 15.437978 12.211734 3.1981947 -8.349563 1.3347285 -1.6189648 0.6932039 -3.0736277 0.7904296 -5.9442163 18.012571 -8.078697 -1.2084498 -12.99649 -2.0517433 -0.463696 2.0101519 2.1251795 2.6709614 2.0478826 -10.850396 -0.4353869 0.007114649 -13.93385 -15.341776 -3.308756 12.975864 3.3923 -1.5056069 -7.0499706 4.4918365 -3.3229287 -9.205189 -4.189743 -3.7975957 -1.9088625 15.833451 -9.149569 3.7112207 -4.5751925 5.4817533 13.338821 6.7789474 0.5195197 -10.763394 -6.2121997 15.633736 -12.553917 7.935569 11.792572 -7.866089 4.095403 5.300286 2.9434106 -14.315877 -0.9149113 19.75259 11.487821 -2.9963603 -7.0866885 5.9092193 14.088666 -4.736837 -4.3059835 -2.1791437 10.230874 20.642231 -11.085739 -1.7038581 1.4834704 -14.264403 0.9005714 17.48738 -6.8488765 -27.30573 5.252912 -8.063653 3.8958373 12.308244 1.0132045 -3.3279507 -15.801703 -4.574404 1.1644971 -2.106557 -6.723164 15.993148 -5.7334175 22.476408 8.137969 -5.552732 -11.924384 -2.49537 3.9715128 13.744068 -4.5899186 3.3427374 -3.6814194 7.5976453 0.28579023 -7.2989163 8.79334 8.486824 -3.6837595 -17.982906 -6.8624825 6.3337097 -3.6847403 -10.243294 4.4279227 -0.17408481 3.1976876 9.015604 -2.6005323 0.5364721 1.8163366 -14.678691 -1.5681471 8.533558 -4.365617 -4.0041327 -2.9446292 3.869722 -19.08006 3.4895272 6.482299 -0.3026597 -1.9205737 -2.2157595 -4.999708 10.522967 4.335506 -1.9443331 12.487525 1.2420435 -2.0233476 6.233251 3.8119323 -1.7776204 8.702213 -2.7057805 -8.283859 4.0782394 -18.426802 -10.477825 -3.9931355 -11.885668 -3.9851952 11.812712 -6.704068 2.2932086 -9.202857 9.753174 17.101553 7.101672 -3.143045 -8.80171 -0.9772176 -5.209762 2.6765473 0.17224374 -7.4352794 0.2574204 -12.565075 -11.434223 0.41744208 3.7184649 -4.8607335 5.402504 -1.2996906 -4.9916363 2.229403 4.198081 14.688208 4.298993 3.827105 -7.4067445 -0.54569066 6.6960096 -12.05491 0.24834707 -10.922577 -1.0220331 -9.649235 -10.044766 7.202814 -16.25771 -0.47968233 -1.085648 1.8401845 1.6249503 10.387146 7.2849245 -6.1311426 -1.5199193 19.641975 17.952604 -4.029239 8.84983 10.57358 4.5284266 -0.9265019 -18.138039 -13.706886 -8.915304 13.46543 10.980397 -10.347571 4.891863 -1.065353 15.395962 3.909223 -0.5670729 0.4407732 14.12931 -2.759237 4.4191895 -9.381419 7.5698576 -6.897451 4.212495 8.146142	(+)-volkensiflavone is a natural product found in Rheedia edulis and Garcinia livingstonei. It has a role as a plant metabolite. It is a biflavonoid, a hydroxyflavanone and a hydroxyflavone.
70697856	3.78208 18.448236 -2.1158307 -8.106936 -12.729605 -38.073914 -5.274466 0.5483654 16.762259 13.0579195 12.611853 -17.62773 -15.4815855 34.97526 12.728815 2.4368749 20.404573 -12.531441 -65.15791 28.536747 -20.425634 -38.937332 -20.358013 -9.7348 -24.557247 2.8211088 -0.97421724 34.609844 2.9410543 -16.09792 10.031403 -7.047733 1.1804599 24.504179 43.151474 0.22092599 -11.491072 21.869772 -5.754006 -5.8104234 -23.354486 13.387529 -2.9586387 -10.561579 -0.629235 -8.95076 7.0752172 0.9671583 3.5318987 43.256077 19.676369 -17.552567 20.64281 2.0771768 28.880398 6.5971346 -14.180488 15.318321 -17.818693 -2.1776433 3.7242749 -14.712216 -2.2811346 31.185343 -13.154048 -6.009056 14.386625 17.820131 3.9543028 -12.796986 -4.064455 11.297978 -29.771038 9.684521 -0.97975063 -15.038692 -45.600372 34.039783 12.553311 21.62956 -29.910496 -12.027125 -4.7751336 12.938284 9.808596 -15.627544 14.890391 -8.452919 33.903255 -14.919278 -6.0364795 -1.6947423 -5.3296475 4.155671 -8.0765505 6.275924 13.480251 4.4781547 4.990045 -14.518844 20.203047 -21.684286 -31.856405 -5.4139557 27.087227 11.829722 -10.468039 -14.233421 -7.4175777 16.650322 -21.749907 1.962991 4.6437707 -2.438005 34.42848 -19.992432 -3.1493044 9.99102 24.842003 17.260588 18.378254 8.162321 -24.69807 -8.609158 20.886637 -51.116043 43.726143 19.367725 -31.460112 15.635495 9.280653 4.7373595 -43.819824 35.21144 48.120842 11.296615 12.061497 -4.457664 26.695782 36.861694 -18.213602 -4.247932 -8.033384 9.362808 38.8098 -16.16677 -17.38053 31.159134 -29.551573 5.211175 14.961155 8.791033 -37.528244 7.8136873 -3.1198285 6.636201 40.9897 19.695072 28.298105 -19.967344 -41.67567 2.4371371 -19.927485 -4.8326693 6.221181 -9.263844 59.58699 27.78746 -29.467165 -8.482324 13.674033 28.809528 11.10678 -0.4566483 -10.853118 -1.986839 23.465263 29.466341 -7.698259 -2.008666 -13.840562 3.7849016 -25.938698 1.0532107 4.8643756 -13.746563 -4.6637845 -7.9485593 8.020127 3.2582562 9.682244 17.013372 4.822654 7.8095 3.2587981 7.5038786 6.327182 -2.4233384 2.2663226 9.92449 8.9973755 -4.859338 16.3385 31.821941 16.09544 3.5473058 -3.5558197 -1.9754207 3.0609763 16.919111 6.707837 -4.4049854 -18.252823 -9.155822 -8.122977 19.843904 5.2564244 3.0316718 -0.29330346 -9.8102 -2.100221 -14.218096 -1.4151875 16.668503 -17.544724 -20.74218 -17.415249 2.8113806 9.579903 3.711935 12.068988 11.963058 9.642681 0.6524431 -2.725804 4.4173675 17.12545 -2.431047 -23.202436 -19.071224 -11.397409 -8.585257 -5.3307943 -0.5415976 16.717354 2.1340413 5.473224 -11.162897 -7.362569 -14.555738 10.508424 10.679939 -6.381053 12.991578 8.664725 13.952823 5.246955 -31.432508 -3.9698045 9.373724 -17.42169 -9.905844 -8.044673 -1.9677595 -5.3022237 -1.8216532 10.204752 4.341486 22.995209 3.2874928 7.6267395 -11.0603285 1.5016946 4.748433 37.997917 11.466919 5.814008 -9.231949 10.19706 4.242382 -14.97136 -17.653662 -2.7727892 17.348698 18.104265 -26.869095 -14.382835 -12.480661 29.800037 7.079462 2.9963713 -14.595586 43.34359 -11.462569 -0.2068025 -38.463074 -4.701913 -8.722893 10.474167 14.573271	Durhamycin A is an aureolic acid that consists of tetrasaccharide and disaccharide moieties attached to the tricyclic aglycone. Isolated from Actinoplanes durhamensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a carbotricyclic compound, a dideoxyhexose derivative, a carbohydrate-containing antibiotic, an aureolic acid and an acetate ester.
72193680	-5.5222135 8.679096 2.9699378 -2.1504242 0.16808899 -24.244417 -5.520719 1.2098608 10.367468 4.1783876 7.2508326 -14.458296 -8.275569 20.116486 11.74484 -2.3403285 10.311759 -6.266456 -32.444168 14.818278 -7.5665827 -16.005394 -6.5448303 -10.207993 -5.742048 2.0879948 -0.45404077 12.749737 -0.9827298 -5.941511 2.5275512 -1.9188197 8.721299 11.221188 14.8902235 3.8460627 -3.2902188 9.221518 4.1905556 -2.7656124 -10.367624 3.7053483 -4.3670797 -6.8721757 1.7565576 -2.9850423 8.227111 0.016200304 2.4344773 23.74865 11.728927 -3.4987807 10.593068 4.140887 10.442551 2.79626 -9.812629 2.0066276 -6.464552 -3.2373252 -1.2297516 -9.011667 -2.8262458 5.67955 -3.875309 -2.5845335 4.093949 6.580321 -2.7515666 -2.1459434 4.4759593 1.8282098 -6.404797 4.877033 -2.0102072 -8.878872 -19.781336 21.486643 7.0895867 8.721833 -4.7531147 -11.470051 -3.4419544 1.5836432 4.962207 -1.9776292 6.143821 -1.3074489 15.948429 -7.8775444 -2.024717 -8.292183 -0.8596893 0.44176364 2.9893188 -2.7442546 8.266774 4.5511837 -3.89393 -2.6845498 6.18377 -8.854138 -18.161322 -2.0865788 13.340385 5.7956867 0.23939237 -2.2983608 4.9869103 0.8070583 -10.519073 3.9443717 1.9804277 -3.0961287 20.242138 -12.000637 -3.398571 1.6017556 11.573969 13.109064 13.312689 2.7472925 -14.822484 -5.7336454 11.748345 -21.903463 16.769785 11.671828 -16.857635 8.114097 1.7367758 5.4715896 -16.223253 11.761537 28.43851 10.120488 3.4771256 -6.5008082 14.663882 19.031279 -10.326329 -2.9220407 1.9946494 8.467513 28.137672 -10.837359 -7.856765 12.259898 -16.505554 2.7132897 17.371126 -0.7012423 -23.349804 5.591427 -5.4839416 8.553788 20.456139 7.8079057 14.266985 -12.463777 -16.920961 2.1941364 -7.566594 -4.5781894 15.864781 -5.741045 33.395294 10.753528 -9.135301 -4.5692782 5.9484153 11.207008 13.083397 -5.8037276 0.31687307 0.78907526 13.702337 10.352798 -6.0773273 3.7974508 -4.6632304 -0.90569854 -16.9875 -4.063677 4.8370876 -6.429057 -2.1269865 -3.3592794 2.3714669 0.5382372 9.715911 2.4154158 1.9334111 6.149909 -7.527659 6.0936575 4.1328897 -1.788867 -0.41465372 -0.7127512 4.1463146 -8.510859 6.3454013 13.101763 3.4486501 -1.4523151 -4.770513 -1.7464514 4.7416725 9.005373 -0.780368 5.106998 -6.350382 -3.1040146 -0.3268477 8.036188 -2.0237172 7.3678923 2.932438 -9.781402 0.92276907 -11.764345 -5.685551 5.1731853 -8.335893 -10.499903 1.085058 -2.7345128 6.2114124 -3.4506464 5.408478 11.500774 4.9757543 0.19388868 -7.21788 -0.46813074 7.066954 1.4685487 -10.7105875 -6.938814 -3.0628595 -10.422888 -7.729681 -1.2647218 9.599951 0.64125323 4.6443667 -5.9182935 -4.823492 0.0070468634 3.4325998 9.222971 0.08040683 5.349528 2.6095722 6.4907255 2.7184286 -18.127256 -4.3729744 -4.2592344 -6.877953 -9.885573 -2.219683 5.948996 -7.0466685 -2.961401 3.9811132 3.739406 7.1763706 5.620851 5.0878572 -3.0009196 0.003333114 11.434961 22.580496 10.423117 5.032609 0.43356854 8.196454 3.0490897 -8.888808 -9.912177 -5.266316 6.2606297 14.072795 -11.52617 -1.4573442 -4.4459047 17.600376 5.061512 2.0700967 -3.0748768 21.889261 -3.5851693 6.932884 -14.647282 0.84917593 -5.8276734 8.59593 8.253653	7-O-beta-D-glucosylisoscoparin is a C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a dihydroxyflavone, a glycosyloxyflavone, a monomethoxyflavone, a C-glycosyl compound and a monosaccharide derivative. It derives from an isoscoparin.
54929	-1.7637649 6.241332 -1.2655761 -2.728129 0.9840854 -3.1377714 -4.60064 4.627852 -0.84338504 1.0133923 2.9202664 -5.5797386 0.31606758 8.87839 0.78205633 -3.0076408 1.9953996 2.2038374 -9.426693 3.8243945 -5.1904707 -1.8184295 -2.6224887 -6.734554 -1.0496879 -1.1032721 -0.63221824 7.3469243 -2.9031265 -4.775253 -1.1787937 -1.9204745 2.446877 2.634446 2.9439735 3.89109 2.485674 4.488942 -2.76328 -0.599047 -1.1831625 -0.35588163 2.3343825 -3.9568062 -5.9987426 -0.91443145 4.268486 0.018351324 0.5659381 1.9679933 5.605342 -0.7114781 2.011925 3.0538802 -2.6012468 -5.1194506 -1.0541011 -6.354847 -4.464084 -1.1126093 -3.1284633 0.11122914 1.4900095 3.0340695 -0.6050604 2.468311 -1.8817899 0.26054895 0.285779 2.0328677 0.25334865 1.7843801 -2.126368 0.71152556 -2.7355776 -0.783053 -2.5600383 7.401445 4.6393843 4.9404488 -0.24358776 -4.5527043 3.0996065 0.89179176 -3.2528718 -0.56300515 4.32818 1.1136823 8.663522 -4.0079093 -1.729222 -2.3478498 1.8658555 0.20505618 -1.1310146 1.0174646 -0.4898649 -0.9214609 -3.4173214 1.2275338 -2.2546937 -0.17086484 -6.4680157 -2.816822 2.8044922 0.5686464 4.1845946 -2.1429734 0.4818781 4.107673 -3.1971312 -3.7446532 -4.9864697 -2.0602114 4.9993277 -2.8023703 3.2184975 0.57176197 1.3468268 6.740174 3.7077773 -0.35556126 -8.900553 -1.7601519 5.630176 -7.1094284 6.922351 4.7016745 2.193708 3.4036326 8.069343 -1.7089267 -7.693128 5.0366445 8.5869 2.580062 0.9110996 -2.1769745 5.5312133 6.850391 -1.8678436 0.17647876 0.8408906 4.550172 10.646074 -5.2219596 -1.9282322 6.0401306 -6.610889 1.355249 8.5971575 -1.6983843 -11.515516 0.36225218 -2.8748174 0.70531654 6.2093863 2.6556985 4.459916 -5.812594 -3.8985991 -0.9683425 -8.5954075 -3.6807337 5.2187166 -4.6236486 10.363251 3.5253706 -3.3461292 -0.5460528 1.3750527 -0.5606557 6.348207 -2.944912 2.836152 -3.9418387 6.4194484 0.82383734 -4.3360305 -0.3374589 4.4211435 -1.2013978 -3.0617862 -0.93845993 4.8070197 -1.0889723 -3.2261941 3.8868623 -0.679986 -0.90809196 6.632226 1.4845887 -1.3576226 -1.5573859 -4.5183206 0.52561235 0.8130834 0.076241285 -1.6728003 0.23994258 -1.3175397 -7.7033696 2.0763607 3.7550292 2.3779612 1.676735 1.6185517 -3.693918 4.0172505 2.9614913 0.56164706 4.688278 2.0869045 1.6491797 2.9417706 0.38534194 -3.1726284 4.0702453 0.1267428 -3.2965817 0.4399428 -6.886237 -5.9710965 -0.62786376 -8.991688 -1.3176465 3.5532632 -3.420659 0.10793632 -4.526532 0.26187658 5.2583075 0.46708632 -0.46006882 -2.998318 -0.8199233 1.754435 0.9971754 0.8887553 0.57754004 1.7533863 -6.520612 -4.3466535 -1.7430238 2.1537864 -1.5731963 4.2495146 -0.01990098 -3.7097747 2.9604158 4.506584 4.1808443 3.7850418 -0.9378005 -3.1060376 -0.7456791 3.4158666 -7.2743006 -1.0852066 -4.861215 -0.19285515 -3.8129268 -5.221915 2.2450502 -2.410653 -1.3617918 -0.54624635 -0.031089295 0.34687734 1.4225707 2.173227 -0.7421798 1.2230706 4.617823 9.379854 1.3856578 2.2469375 0.019143492 0.22970316 -1.2159749 -4.949227 -6.057805 -5.36065 2.8076608 5.539774 -2.4761422 2.084879 -0.8627564 4.9085264 1.0237917 0.19995229 0.9078994 7.885543 -3.3565366 2.9579453 -4.054488 0.8888917 0.65654325 0.92915756 4.0830026	5-benzyl-1-(2-hydroxyethoxymethyl)uracil is a pyrimidone that is uracil which is substituted by a 2-hydroxyethoxymethyl group at position 1 and a benzyl group at position 5. It is a primary alcohol, a hydroxyether and a pyrimidone. It derives from a uracil.
7618	-1.2727293 2.3207042 2.8632445 -1.8257444 1.2091448 -0.99907905 -0.7209726 1.0753134 -2.8996356 4.476065 1.1385087 -3.0659773 -1.5505012 0.37923616 0.572944 -2.006668 1.6072398 -0.908559 -3.7023168 2.1188264 -2.7787018 -2.4663608 -2.7325997 -5.833579 -1.100539 4.2530346 0.7819179 3.1764333 -0.5573057 -3.6685996 0.485033 -0.9910777 -2.0400622 3.387742 3.6312168 1.314587 -2.885912 6.61506 -1.0621655 0.5107858 -2.0169528 -3.6224194 -0.61576426 -0.85123533 -2.1873178 2.8834581 0.54569197 1.0489857 0.28395033 4.0426636 -0.030719548 -0.7662392 1.4177847 1.1573244 0.58333194 -1.9205407 1.9181924 0.11917029 -0.4953208 -2.591298 -2.789189 -0.82830834 2.6689665 2.7305472 0.7139823 -0.7007444 0.36778635 -1.4519303 -1.121696 -0.8406329 -0.3071864 0.04505969 -1.8739403 1.9856871 -1.9332895 -1.0359277 1.0112162 3.7514715 2.269749 -0.8785144 -1.3600216 -0.82184887 -1.7423514 -0.26106876 1.3897582 1.032974 2.5737517 3.0114515 4.571145 -0.30466935 -0.17325011 2.0377326 0.2877364 -0.9770521 -0.7891711 -0.009322397 -0.27212626 0.47759253 2.0780094 2.4590836 0.92927265 0.7483252 -2.8311884 0.041853044 -1.8521564 1.4417727 1.7573397 2.660061 0.96523803 3.101295 -3.6691618 0.2696777 -3.7563815 -3.5635521 2.0665913 -1.9127926 -1.577557 3.0498512 -1.4452968 4.9477386 3.6239636 2.2468116 -3.9114735 0.2434135 1.170325 -4.5284133 4.41395 2.4261205 -0.9997452 3.2220333 4.318578 -2.470333 -3.9767287 3.260717 4.31926 1.6442032 0.72714955 -0.52471983 6.864328 0.90931237 -5.861132 1.6753539 1.0635912 1.0179604 2.7289565 -3.5475206 -1.895326 3.8866632 -3.2427654 3.0158863 3.1071799 -1.3820174 -2.3019228 1.669429 -2.010571 0.5715252 4.2789426 2.101988 6.2075114 -0.8220121 -4.1903386 -0.62498796 -3.7100205 -2.224092 2.4440107 0.61619127 4.78263 3.1934376 -1.638028 3.6957605 2.48205 1.9585717 1.6879302 0.25378966 -1.1560941 -1.8965734 5.2163286 4.221273 -6.504383 -3.5538085 -0.21343967 -1.0796703 -4.216297 1.2036178 1.2777617 0.11502351 1.0984305 2.2906373 0.14805566 0.35617656 2.6407888 3.5235145 -1.6132938 3.656164 0.5842299 1.6604228 0.7709327 1.3806978 0.27891293 1.2107908 -0.3732745 -2.2408164 1.970356 3.196148 1.8245051 -2.4151967 -0.0069445632 0.88663006 -1.4845735 1.3565185 -0.5361538 2.2673333 2.157897 -2.9851568 0.7300567 -0.3138445 -3.6259875 1.6897358 2.8742468 -1.7424974 -1.4865513 0.14458945 -1.3263077 3.8281777 -4.2129707 -2.173638 -0.77504367 2.4113238 1.2385387 -1.2413404 0.6171061 0.16524187 -2.0339181 -0.28976393 -0.1140766 1.4731803 1.2640736 0.03364954 -1.2170187 1.5119119 -0.043946236 -0.6629253 0.34333718 -1.2334749 2.4702103 0.54180735 1.4099195 -0.7155393 -1.9036394 2.1840034 3.894992 -0.46838766 1.7037245 1.9650233 0.6893729 -3.5213115 1.9967095 -4.0609226 -2.0924747 -1.3707917 1.292524 -2.5875409 0.3979891 -0.3020812 3.295337 1.7609469 4.430916 -0.23594518 3.4256675 -0.35387987 -1.0726796 0.5024448 2.1673682 0.19355683 6.363056 4.067273 -1.986039 -2.6589708 1.5830092 -1.2624936 -2.7699149 -1.5642585 -1.0105859 -2.2208917 4.0877943 -0.96743345 1.6416285 -0.7638885 2.6449797 2.1546733 0.7418006 0.6855065 3.0399215 -0.53963876 2.13384 -5.392754 1.7654809 1.9685602 3.8410301 2.2225523	Triethanolamine is a tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-hydroxyethyl group. It has a role as a buffer and a surfactant. It is a tertiary amino compound, a triol and an amino alcohol. It derives from a triethylamine. It is a conjugate base of a triethanolammonium.
12773796	-3.321577 10.18404 -2.104192 -5.7765665 4.5284514 -10.366318 -16.767553 3.6299984 -3.8396358 0.4434777 11.325406 -8.864904 0.7362917 7.9381657 2.5576255 1.472328 -1.0635229 2.690595 -15.400369 6.2976146 -10.364408 -3.2314909 -1.6726961 -9.36724 -1.9850982 1.0577297 -4.4031515 10.734393 -2.6049893 -6.644637 -2.5021558 -5.380955 7.2466617 4.271631 -0.6408537 7.9236217 5.976563 2.4971356 0.41103622 -0.8959317 -6.572566 -3.3132737 4.350399 -5.300242 -4.6517944 -3.9636703 10.971918 -8.742038 -3.4455416 2.604852 9.3225565 0.66409796 9.272778 3.6572945 0.9587681 0.55537593 -4.1388216 -5.4074354 -8.153053 0.093143895 -2.2159946 -1.5249586 1.7011054 5.009857 -0.5939726 2.5856097 1.3857155 1.3618367 -0.56873393 4.0874305 1.2261862 5.571012 1.2502648 1.0886577 -5.2559385 0.2211119 -2.0085282 6.8851957 10.702163 8.234823 2.8219714 -4.5712843 2.5376606 -2.3676677 -2.7396762 -3.621986 2.9120228 3.4366808 12.729028 -0.9065996 -2.6377666 -9.304081 1.9052938 2.2029128 -0.5551421 4.4104614 -3.297606 1.3155996 -8.6432 0.7274332 -0.35179204 -0.82354945 -8.449186 -5.7692995 1.6612048 0.27274418 1.1124045 -3.565268 1.6509335 5.716463 -5.1173496 -11.016705 -5.1078076 -4.0713654 7.179803 -4.2589617 2.5027444 3.3743067 0.8290675 5.6363688 4.7716837 -6.383496 -9.228503 -2.7836666 8.021128 -6.5105124 8.701729 8.2795105 2.5629697 1.5822669 4.21539 -2.2138584 -10.892417 7.2080584 9.125293 6.1579094 -0.8401756 -5.4273586 6.7537084 3.294419 2.5713942 1.4090147 1.7821362 1.4652125 11.326056 -14.09669 -2.7489398 8.87935 -9.381895 1.5477904 11.002515 -4.33527 -10.786183 -1.3254462 1.7638516 1.5229748 8.778622 1.449498 -0.53532034 -6.2702875 -0.7262028 -1.7338204 -10.029906 -5.2326927 3.0625238 -7.811786 18.834349 5.179274 -5.4409747 -2.5781517 -0.792386 -2.4033842 10.381851 -5.620006 6.102307 -7.537099 7.709172 -4.111734 -7.387941 -0.29765248 7.301415 0.29138616 -7.190143 -4.34909 8.883957 2.3803496 -8.887082 4.7236567 -3.5396519 -1.313585 15.426244 1.3527699 -2.0475338 -4.3486943 -7.503948 -2.778926 1.9899849 -5.1719375 -2.5531735 -3.8418603 2.4174273 -12.207279 4.575518 2.757403 2.44111 2.8529332 -0.025420964 -3.328795 8.588453 3.5665517 -4.7220097 8.851608 4.955301 4.7971706 4.3249855 0.70672125 -4.511639 2.5197823 -2.9941204 -1.9458823 7.3812203 -16.13802 -8.9425535 -4.058592 -7.3430963 0.97070456 8.463551 -10.601643 3.475619 -6.402952 3.6064332 12.149616 4.7434115 0.13495047 -1.3024429 0.7547021 0.41386172 3.8277528 -0.94999784 4.63636 1.7996937 -8.674937 -4.8479624 3.8258402 0.032778017 -3.143416 8.509483 1.4428146 -9.151361 1.2166575 3.5294142 8.219766 8.666139 -4.770662 -8.139981 -3.336457 5.0515594 -5.1030064 -0.29111657 -7.7018356 1.1773726 1.1204 -3.3829083 5.915558 -6.9965973 -3.8654733 -3.1707292 1.249134 2.0830283 6.249753 2.9161944 -3.5678232 2.8755233 9.980211 19.415619 -6.6229315 6.165949 4.642435 -4.514083 0.9644967 -8.427665 -10.32334 -6.6619043 7.9483724 5.0079994 -0.10598619 3.923455 -4.65425 2.4549425 -1.9822721 4.877485 7.1136503 5.5000615 -9.57602 8.124312 -0.79498744 0.989176 3.8003983 0.98125523 2.0731788	(S)-econazole nitrate is an organic nitrate salt prepared from equimolar amounts of (S)-econazole and nitric acid. It contains a (S)-econazole. It is an enantiomer of a (R)-econazole nitrate.
4432340	3.320186 9.015688 1.2438933 -3.6634388 0.46692055 -9.549887 -6.1919274 4.5212646 0.8165665 3.3970957 10.499315 -6.9867587 0.2783704 2.3892844 1.8669964 -1.1677424 -2.828107 -0.4910581 -5.513596 3.5440667 -6.8967447 -7.7136097 -1.0441363 -4.4294543 -5.4568477 -0.019076705 -0.63508266 3.4228845 -2.3042743 -3.6123457 -4.3759003 -3.4951591 2.4053395 1.5123796 0.24855383 6.1177993 -1.3587308 5.942007 1.1114261 3.8508072 -3.4878633 -4.5160885 -1.0560954 -0.71834433 1.5687721 3.824987 7.0458846 -3.8378587 -4.505946 -0.97090787 7.77108 -2.4770558 2.7734063 5.7625456 2.2267559 -2.199946 0.8530528 -1.4209652 -6.599062 1.2570179 2.4851954 0.14320956 -0.4846769 -3.2020152 2.3115664 3.329995 5.4250445 4.4855976 -0.24407995 0.66163087 2.2900834 -5.320564 1.832988 1.8020024 -3.1901093 -6.1297503 -0.895619 3.5728607 11.438815 -0.89716536 -0.54332006 -8.885351 -3.5626473 -0.6958936 3.3015795 -4.9075727 -2.3867583 2.5678687 2.9249828 3.299124 -0.63995296 -0.42632896 -0.9635419 0.543366 -2.7168264 2.6671054 5.8889737 -4.837445 -2.7906427 1.2784634 -1.0962491 0.42224783 -2.893724 -1.7392926 -4.6176634 -1.7208245 0.9272602 -5.347882 6.5158815 -0.75564885 -8.875425 -0.52958715 0.13187663 1.4057436 1.993531 -1.7834957 -7.27662 -2.4403112 2.0334945 5.0994225 6.699676 -1.4407492 -5.7704735 -9.82444 7.01692 -2.3016515 4.8104177 5.1562977 -2.3008733 0.46713057 -3.416571 -6.892345 -5.527458 2.7897944 0.8383881 4.9817286 3.053666 -10.350133 6.272971 2.075974 4.196215 -1.5022786 -2.6051683 4.6935453 8.520009 -2.0161932 0.20185521 9.279771 -0.52567124 -0.9221655 4.0116587 -2.3218515 -5.472574 -4.857458 1.9347378 1.5469664 4.775696 0.77144665 -2.1694255 1.6690447 -4.022445 1.0602461 -5.2193503 0.75810516 3.340704 -3.8961773 5.772076 4.773541 -7.5937243 -6.8093276 4.25335 2.8500996 5.3154225 -7.2778726 6.1529536 -1.1750323 11.136429 4.467268 -2.6759348 3.071928 1.2226918 -0.4036994 -6.592434 -3.3420455 -1.5504496 2.140455 -6.3349123 5.1073537 0.92673224 -0.67548764 4.4051814 5.132489 -2.003398 -2.0149364 -11.77334 -1.273148 2.7553484 -2.2864387 -2.7911649 -1.6885753 -5.8295975 -6.022948 4.5837836 3.7153082 -0.19435674 -1.4487195 2.388322 -2.1842399 3.6642156 6.196414 -4.6870933 5.7953672 -1.5651721 4.5055075 2.202273 -4.600932 0.13792448 0.12136872 -1.7966217 -0.62333643 1.7309932 -3.1579473 -4.4212093 -3.2672257 -0.7709415 -2.8010755 14.474022 -8.34626 3.224873 -7.7369766 0.4399098 8.332262 3.1995687 1.0765324 1.8731136 0.49401072 -5.920772 2.810103 4.4775386 1.849181 4.0805387 -6.311137 -5.0679626 1.7953638 3.1031132 -1.4760041 7.655544 1.9977932 -4.8062983 3.923373 -1.1815715 7.690664 8.372037 -3.7642925 -8.301819 -5.323481 5.121988 -6.000715 2.2644055 -8.871458 4.338441 -3.927529 1.9356201 3.65301 -4.367331 -1.1704648 -0.71161103 3.4754977 3.8376503 4.0735817 3.6397765 2.064448 7.339951 9.945547 11.144046 -3.138008 8.809659 0.38188937 3.561571 -1.3356664 -7.74976 -4.009148 -5.256381 2.4119592 5.898129 -3.0517344 1.6273383 -0.9498328 1.2870127 -0.18526746 8.550984 4.110517 2.6512759 -5.3981094 8.405749 0.20074269 -0.40610588 -0.5926028 3.8404932 1.8507565	Picrate anion is a phenolate anion resulting from deprotonation of the phenolic hydroxy group of picric acid. It is a conjugate base of a picric acid.
18986	-2.7947242 2.4761753 -0.9883715 -0.47466177 0.9465605 -4.915037 -2.676023 1.2548234 -1.5055277 0.35447043 2.3829627 -4.332957 1.7022787 6.2767453 3.489877 -0.7263833 2.6649833 1.2544967 -6.6497345 4.5186186 -2.7511268 -2.3874834 0.7331683 -4.8786817 -0.23097381 -0.53877425 -0.7085488 5.2773542 -2.6615953 -2.5239947 -1.4051598 -1.0962646 3.3759155 2.54332 0.30155787 3.4771056 0.36161992 3.5874717 -0.4461622 1.7120246 -0.99021363 1.9149549 0.2520096 -3.1238225 -0.69138837 -2.5564203 4.29634 -1.487685 0.55109805 2.9104333 3.2644136 -0.02010712 3.319871 3.1140375 -0.34723294 -1.2209349 -1.9799935 -3.7607687 -2.7119493 -1.3638062 -2.4344554 -0.75080603 -1.0576051 1.8081162 -1.7356176 0.22129175 -1.2412498 0.004493423 0.42298356 1.3139782 0.7157868 2.192619 -0.92439294 0.1441505 -1.1921347 -0.9899554 -4.301477 3.6222823 3.508941 5.820875 1.4345375 -2.2084508 0.109362096 1.0258485 -0.5077147 -0.31574103 0.24176326 -0.8535987 4.018262 -1.4760622 -1.7146723 -0.9278637 0.113252446 0.968878 1.3945645 0.93905854 0.11598898 -0.2092792 -3.9552794 -1.1050072 -1.7030665 -2.9545612 -4.810096 -2.835877 2.3035557 0.39430237 1.467032 -4.929709 0.42632586 2.5435545 -0.5475499 -3.5434072 -3.9577894 -1.1884904 3.8453166 -2.8994393 4.3572454 1.0835598 1.030206 4.2674007 2.1739726 -0.60530365 -3.737268 -0.24728201 4.7141695 -4.9128 3.7209249 3.43302 -0.3339027 2.589096 5.0519176 -0.46439782 -5.4613237 1.6480541 5.6505437 2.5121307 -1.2345577 -3.0810297 3.7482874 5.4956326 -3.5697885 -0.041929483 -0.9538046 3.2004175 7.1184297 -5.423558 -1.2461175 0.53957206 -4.560043 3.0949624 4.824442 -1.1370065 -9.378462 0.8290016 -0.97494876 0.8023438 4.781229 0.43775374 3.0455565 -5.1155887 -3.0619006 1.0300386 -1.7918278 -3.5078545 4.090472 -4.399009 5.7418933 3.1948652 -2.0043862 -0.99248624 -0.67243993 0.6079365 4.206351 -1.19651 2.3031597 -1.9148266 2.69117 1.4999549 -2.3342538 -1.2481074 6.2697186 -1.2464539 -2.8565485 -1.2506776 4.813337 -1.4395971 -5.3461456 2.3496966 -0.7906534 0.5550488 6.1322045 -0.43639624 0.7097078 -1.1426246 -3.704761 0.48551363 3.0902522 -0.72618157 -0.68216413 -2.0684757 -0.07358961 -5.7136836 2.3293352 1.0264549 -0.99030954 0.8217843 0.3435519 -0.18748659 4.060865 3.123071 -1.4363499 5.04051 1.0254776 -1.3929046 5.265642 0.24178496 -3.1792293 1.6746236 0.33166182 -2.3446672 1.1934012 -3.2466738 -4.0803943 -0.21604568 -5.9138875 0.15052742 2.8730922 -1.0769733 0.86331546 -2.3503795 1.1434058 4.632736 0.45367277 -2.2183614 -1.5587072 0.025158359 0.54305416 0.07356525 -0.12304522 -0.13003612 1.7892694 -2.9989607 -2.3282413 -0.42107415 0.28398177 -2.8685277 2.0601923 0.59440213 -2.0901015 1.6474295 1.7264707 2.901906 0.9656244 -0.36881098 -3.956167 -0.14035633 2.7972276 -4.6776743 0.89564455 -3.9948812 -0.5722949 -3.4952557 -3.8302276 1.8872821 -4.8958883 0.015840828 0.028356105 0.10300501 0.11667294 0.91883284 0.7819606 -0.8658683 1.3312144 6.9583716 6.6563883 -2.3513668 2.4880927 2.2520661 -0.5451664 -2.005515 -4.736723 -4.5835075 -4.1937256 3.580622 2.9435666 -3.965837 3.1499949 0.07880761 4.444459 -1.5880402 3.2117388 0.52695256 5.4359035 -2.7191937 1.0805176 -1.8933178 0.35581267 0.006061569 2.5738742 3.8444307	5-methoxyindole-3-acetic acid is a member of the class of indole-3-acetic acids in which the hydrogen at position 5 of indole-3-acetic acid has been replaced by a methoxy group. It has a role as a Brassica napus metabolite, a human urinary metabolite, an antibacterial agent, a marine xenobiotic metabolite, a carcinogenic agent and a rat metabolite. It is a member of indole-3-acetic acids and an aromatic ether.
134160328	-0.5848559 -0.11885048 0.1256811 -0.39135426 -0.9939294 -0.7203269 -1.3995879 -0.96897006 -0.2887493 0.23335263 1.4729818 -1.054498 0.43586162 -0.57501304 -1.2390143 -0.8311606 -0.4228556 0.181557 -3.0151806 0.930791 -0.61604863 0.17994241 -1.2745876 -1.4751523 -1.0257605 0.22607395 -0.18008223 1.1838503 0.31346905 -1.7306345 0.8551929 -1.2659917 -0.7594458 1.6484271 2.8684032 -0.5414382 0.16270834 0.17005198 1.4847518 -1.3352176 -0.043216057 -1.6822044 -1.2331194 -0.89128625 -1.4922111 -0.40570563 1.0476862 0.042237513 -0.32866943 0.49064875 3.0331354 0.40144163 0.4720165 0.8425001 -1.0296682 -0.46145204 1.1557378 -0.61732477 -0.16574295 -1.0019051 -0.92628443 -1.0733017 0.7416022 2.4226487 -0.55875194 1.1677461 0.95662385 -0.26069272 -0.2522376 0.8063303 -0.36992645 1.8064661 -1.5062579 -0.86699337 -2.7828777 0.8293531 -1.5571902 0.30789274 0.4438882 2.8538578 -0.30872822 0.23078752 -0.4702021 3.2000916 -0.47540975 -1.8640239 1.3505126 0.0086127445 1.6044664 1.1774058 -0.9631252 -1.8886685 -0.80548286 -0.009984136 -0.25086474 0.565063 0.5636513 0.025166359 -0.76285815 0.5557424 1.7959528 0.6252315 0.3756227 -0.02621583 -0.9442366 0.32983053 0.6574036 0.41527474 -1.165698 0.86621803 -0.31487226 -1.285337 -0.773333 -0.56108135 0.7039377 0.0063725784 -0.1472624 1.0978057 0.90539783 0.62993455 0.9857393 -1.1748626 -0.44408768 0.055371568 0.20575444 -1.2234024 2.2037933 1.3784571 0.11758992 -0.073837414 1.3935466 -1.2128956 -1.5289087 0.44972628 0.22684616 -0.32196897 -0.35517573 -0.7642957 1.4687634 -0.18742803 -0.23108558 0.47429144 2.1239533 0.78499013 1.61208 -1.8348515 -1.4278615 1.5772837 -1.4968665 -0.22572877 -0.26609692 -0.22547404 -0.99473315 0.9155415 1.3283634 0.41620177 -0.6769086 1.337465 -0.7680292 0.4510575 0.017932849 0.2306159 0.8070289 -0.05693383 -0.2516706 -1.6323544 2.184766 0.99386334 -0.48790148 0.26818407 -1.3219918 1.4942445 0.983523 -1.6424824 0.863527 -1.4200737 2.2479827 -0.4512265 -1.9246902 -2.320587 0.88991714 0.80317116 0.835739 -0.22895658 0.34786665 0.44057462 -1.7035128 0.43252176 1.2038472 1.3724215 2.172862 1.816216 -1.2823544 -1.3987604 -0.40733573 -0.4285497 0.030778483 0.9955611 2.5385494 0.5611363 0.46692777 0.8360613 0.8165935 -0.09670177 0.057782605 -0.7420387 -0.18578795 -0.4459063 0.32730222 -0.5023992 -0.29745063 0.6991315 -0.40202153 -0.06732981 0.7430774 1.4493682 -1.064156 2.2629764 1.3853652 1.1507406 0.995586 0.2777657 0.23991871 -0.7018891 -1.3794751 1.2549056 -1.0702932 -0.6741781 -0.8206646 2.7855713 0.098382786 2.9432402 -1.028054 0.27961046 0.77032113 -0.30135798 -0.32428324 0.5315155 -0.3126412 0.07812236 1.3891968 -0.73173964 0.5160858 -0.27368268 -0.019319013 -0.25303656 -0.56924427 -0.44286183 -2.5399892 0.90149367 0.17372158 0.41319466 2.5645084 0.8925343 0.4665183 0.3882371 0.70719653 -2.863326 1.520233 0.09362234 -0.5836437 0.757367 -0.51638865 -1.2587488 1.1261685 -0.15482979 2.1818402 0.7401318 2.1311085 -0.8110328 -0.08262624 -0.7371368 0.059539538 2.735547 3.0594258 -0.99534506 1.1817533 2.3822055 -0.56844425 -1.3928014 -1.5583651 -1.2447306 -3.4555242 0.667113 1.9115636 0.6018895 -1.5179613 -0.24912645 0.71061456 0.7901188 2.148494 1.4538611 1.5077051 -1.6386105 0.046817996 -2.4586554 -0.8502148 1.0967659 1.6377122 0.80583584	Alpha-aminopropiononitrile(1+) is a primary ammonium ion resulting from the protonation of the amino group of alpha-aminopropionitrile. It is a conjugate acid of an alpha-aminopropionitrile.
1935	2.7329206 5.727551 -3.2039921 -1.4628987 -0.110229075 -2.5627193 -6.178 1.9440554 -3.439179 3.0347264 4.452849 -4.7277555 -0.22360313 7.024602 1.4580693 -0.6586734 4.4395385 1.0718514 -5.3474784 3.0522926 -3.3590686 -0.022558331 -2.697413 -2.637509 -0.76145744 0.012148231 -1.2972821 5.72596 -0.13800283 -1.8105217 0.18663277 0.39914426 2.0853128 3.4794633 3.247083 1.0659549 1.2426221 0.7916766 1.1089845 -1.6619389 -2.7030435 2.0495586 2.718227 -2.004443 -1.143431 -0.70629567 5.182625 -2.936457 -1.2646468 1.8175133 3.1553757 -0.50785804 0.75099033 1.683724 -2.3301826 1.0414643 -1.7351583 -2.2458103 -4.1784525 -0.55243164 0.40924639 -0.26972485 -1.0082 1.3289316 -0.8383534 1.055966 -1.2317593 2.4650195 -1.3994355 1.4118725 0.1808936 1.621754 -1.4229419 -2.0567212 0.7978189 -0.8322271 -1.686179 7.0873446 5.282093 5.196682 -0.3955196 -3.7224288 -0.25541776 2.7481713 -0.58021915 -1.5478096 0.60216594 -2.638867 7.515066 -3.2966871 -0.35143173 -5.3928895 -2.016214 0.7717822 -0.5880537 3.7021616 -1.9819496 -1.3658512 -4.077177 0.2647286 -1.1215492 -5.887338 -4.679121 -1.3994114 3.3082314 0.35967448 -0.48636663 -2.76532 -0.2561349 1.0204428 -2.8139203 -1.7701154 -1.5242896 -1.1341418 7.5191107 -4.0675488 2.4322555 0.31921104 2.7930105 5.583162 1.2388098 -0.50967294 -5.2417293 -1.0849087 6.715128 -3.8766747 5.504751 3.3039365 -0.20350327 3.1505723 3.911582 1.9465156 -7.734496 2.1715827 6.7909446 2.1888616 -0.16551563 -1.8936826 1.0398084 4.7540994 -1.4955326 -1.5382103 -0.15820095 5.0361123 3.02485 -1.040156 -2.8673496 3.2909954 -3.8374472 1.7295604 3.9163344 -2.082296 -8.300918 0.61206955 -2.0029464 -1.256629 3.0432386 0.14376277 0.34354272 -5.797426 -0.0520302 -1.1181396 -5.561618 -3.0706396 0.63370526 -3.9586267 5.839099 2.6835408 0.30721653 -2.2826498 -2.9455607 -2.5350745 4.7270417 -1.1615963 1.6119953 -1.3308079 -1.038938 -0.3461322 -1.8440027 1.3722669 4.806887 -0.8888351 -2.3702898 -1.3332516 4.1647577 -0.9221226 -2.2575877 1.4675756 -1.9024239 0.5512865 6.442111 -0.5941472 1.2020283 -2.303824 -5.1211367 -0.38537455 1.2773958 -1.8094803 -1.1902803 -0.96488315 3.8841906 -5.2494497 2.2029243 2.172166 1.7871814 3.2311363 0.8570031 -1.4043111 4.0216355 3.2320514 -1.0828745 4.994242 1.2712163 3.4353702 4.64374 1.7815859 0.50595975 0.20627901 -2.413568 -0.5274903 3.1915536 -8.391848 -3.483293 -2.9167273 -4.4030476 -0.986045 3.9500346 -4.507728 0.5282701 -2.335592 -0.70635676 3.1608853 2.5573823 -0.8175946 -1.1421857 2.1084385 -0.19177362 0.18016696 3.0867364 -1.8527348 -0.45472562 -5.8831415 -3.8724706 0.9922594 -3.290766 -1.0676994 3.5438905 1.6877939 -1.1964396 1.6527995 1.8940018 3.191011 4.50572 0.036130086 -2.5075176 1.9874285 2.8386488 -4.394591 1.5402745 -5.382488 -3.2165036 0.06283799 -5.037285 3.7378843 -6.0123367 -1.534198 -2.3568132 0.280464 2.1268191 5.4485025 1.6759522 0.3867798 0.88386273 6.0989137 7.087667 -4.6298113 2.139065 0.8614676 -1.9709585 -2.9207132 -4.9417696 -6.347253 -2.799448 3.5967631 0.92567015 -4.302547 1.9199811 -1.7047149 2.4083066 -1.1672982 0.33970505 0.19349694 3.7754126 -0.8975327 0.3598985 -3.7218199 1.3628224 0.058023468 -2.7202172 2.3130093	Tacrine is a member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by an amino group at position 9. It is used in the treatment of Alzheimer's disease. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of acridines and an aromatic amine.
2680	2.2047281 4.553602 -1.3007932 -4.0786576 0.550005 -5.828091 -4.8199444 3.0651877 -2.3523633 2.931807 2.0320876 -5.1364408 0.15452164 3.956951 -0.89322674 -1.2854722 4.6893134 0.059365008 -6.5379677 5.026404 -5.0131207 -3.004835 -4.7047024 -7.2256117 -2.2070277 0.6289547 0.7242963 9.34849 -3.1358595 -3.7343583 -0.25030935 0.68886817 1.6566855 4.6485133 3.1921408 1.5373331 -0.3694931 5.438677 -0.31171152 2.455672 -4.866448 2.459773 4.9617014 -0.9555205 -3.804634 -2.7241952 3.8151922 -1.2391002 -1.9284098 4.1450086 5.0590916 0.48203072 2.1483393 2.5115728 -0.1298119 0.72118574 0.30828547 -1.6571018 -2.3544757 -1.2668719 -0.50531495 -2.5205233 -0.046972185 5.0867605 -1.9050866 1.9902301 0.2331236 -0.36968273 2.4478493 1.4740473 0.080530316 4.3974633 -3.07714 0.98418665 -1.064654 -4.3731103 -4.1271763 6.356386 4.2179866 5.1867356 -2.8701477 -4.279847 -0.158449 3.2051685 2.1799083 -4.7481875 1.7288079 -0.3372608 8.747722 -3.670545 -0.18272735 -1.8500962 -1.5606709 2.9092498 -1.7244471 0.47239876 -0.487224 -2.7937067 -3.1933124 0.3745978 1.3435146 -3.1229823 -6.7483916 -2.1989422 2.822124 2.4084194 -2.6134264 -5.48908 -2.0487444 6.34158 -3.242106 -1.5436273 -1.5625956 0.28745225 4.745707 -5.203753 3.4510734 1.6778219 2.619783 5.0045376 1.0920165 0.72835666 -5.3968916 -2.0209572 5.309581 -8.170385 7.657324 5.392938 -1.05273 3.510335 6.8890843 0.38286445 -7.248878 4.1029024 7.320691 2.2000968 0.93891376 1.0473934 6.8794255 4.328016 -3.0980895 0.08851829 0.29864824 4.523263 6.228259 -6.8316455 -3.757434 6.453375 -6.113494 3.4599745 3.9990013 -1.4541657 -5.7045474 1.0066216 -0.48086333 0.53304315 6.34519 3.6891503 5.3378744 -4.2567124 -8.047412 -0.53517 -4.8958097 -4.0981264 -0.4728017 -5.353214 10.081313 3.9701414 -3.133952 -1.0799072 -1.0034755 0.3576564 5.000864 -0.23743227 0.24883561 -3.119697 4.0894012 3.0943713 -5.728562 -1.2296098 5.075106 1.1765616 -5.1529245 -0.3570102 5.282099 1.3455485 -2.562607 -0.34837413 0.6417033 2.6326644 8.092477 2.7495928 2.227979 -3.5889533 -3.819375 0.8776049 2.868807 2.876717 1.9351274 0.65747607 -2.2520132 -4.4884033 2.284947 4.6577377 1.589214 1.5762653 0.37345 1.2726641 2.440435 5.016668 -1.2967205 2.5331123 0.6494638 -2.1118612 4.6293488 2.422636 -3.923173 -2.7915483 0.41103935 -0.7382158 3.040696 -3.354713 -6.241248 1.0287677 -5.7983723 -1.2688482 0.9085799 -0.16796607 -2.3822455 1.0336399 -0.08635751 3.013269 0.28896776 -2.6551862 -0.7997824 4.1406097 3.0323882 1.4626955 -5.860906e-05 -0.57682055 -0.72054446 -3.1628358 -2.301545 1.1463203 -1.811237 -4.366156 2.7044358 1.9232609 -3.8330421 -0.24310324 3.820243 2.535007 1.1065261 0.74921703 -2.969729 2.3626277 5.5092897 -6.7200866 0.11227164 -3.7443058 -1.4964011 -2.9219744 -3.5354772 -0.30983636 -4.6219893 -1.8076243 0.1387094 -0.8851222 3.984807 1.4720423 -2.2288153 -0.34282392 1.6725459 5.130787 8.564387 -2.3950284 -1.626139 -2.0565507 -2.4150286 -2.5362425 -7.4834766 -6.990189 -2.4069324 0.938409 2.159247 -5.262134 -0.06571306 -1.8254963 6.408254 -0.036380544 4.198121 -1.3114023 8.549231 -1.6792519 1.1479695 -7.5944924 1.9335456 -1.5046449 1.7825911 6.5755844	Cetraxate is a cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position. It has a role as an anti-ulcer drug. It is a tautomer of a cetraxate zwitterion.
135398698	2.299748 6.0827703 -4.727526 -2.3579895 0.031140715 -3.0265987 -4.631329 0.9628557 -3.5310545 2.4233508 3.9760559 -5.150961 2.583246 7.919263 2.7109697 -1.8782458 1.2158681 2.5760186 -5.279044 3.2530117 -1.2192509 -2.3945603 0.087590426 -3.064108 -1.9731222 0.006566189 -1.5101912 1.6275742 -1.2163928 -2.8957748 -0.45073935 1.9673337 2.8758318 5.367215 1.7436602 2.2543933 -0.54453397 -0.48857814 0.36372462 -1.5628369 -0.75709194 1.7592701 1.7751775 -0.47336155 -0.88020325 0.67202264 6.8348327 -3.8170023 -1.085857 -0.7832546 3.2618647 0.2184112 1.8649865 2.4817054 -2.1417668 1.9732189 -1.9325095 -3.3613176 -2.5161598 -0.85186464 -0.9829899 -1.1748037 -0.6704213 2.7232013 -3.3092206 -0.55059946 -0.7274257 2.559945 -3.2072191 0.8735245 0.95944214 2.6573117 -2.7296531 -3.1563818 -1.8190964 -2.8715138 -5.705257 5.123959 6.713265 4.7691755 2.093372 -4.7050996 1.9867009 2.4207335 -1.1347697 1.8791234 1.0379064 0.28692126 6.6245327 -4.2210765 -3.7640495 -5.885005 -1.7316593 0.8501225 -1.0368297 3.14558 1.3234786 -1.391124 -3.5656781 1.0296462 0.43016466 -8.512626 -4.962757 -2.3120956 5.0748124 -0.3526889 -0.60136265 -2.6802537 -0.38626242 2.525083 -2.6752594 -1.6550814 -4.62676 -3.5977213 4.986032 -2.3621068 3.257854 -0.40991327 0.24482611 5.551881 3.0734098 -3.9261444 -5.316379 -1.2400349 6.8816385 -5.181601 7.0680532 3.6722515 -0.0055947155 2.5743167 1.8761598 -0.19107373 -6.8027353 -0.45395014 8.172549 0.7037556 0.8294139 -3.1186748 1.1158394 4.270558 -2.557619 0.2208668 -0.23856948 3.4852283 6.5905876 -2.0027485 -2.8607428 3.825757 -5.3809576 1.1672447 5.5879006 -1.4228674 -7.630791 0.44350457 -3.0809166 -2.1524541 3.579494 1.1282529 -0.49106762 -8.258108 1.747276 -0.08671251 -6.299871 -0.048096597 3.0709918 -4.1192813 7.910769 3.0689511 1.6149553 -2.6604896 -1.7871662 -1.995874 6.5452414 -0.9344158 2.774712 -1.5245097 3.103713 0.40164754 -1.847541 3.7955039 3.4340296 -1.4770472 -3.8762567 -3.8762982 3.5890133 -1.6744591 -3.6492026 3.1397371 -1.2789584 -1.5556334 9.804299 -0.13927233 0.8202667 -1.9737136 -3.41437 -1.7434695 1.793589 -1.7022706 -1.48098 -2.6311839 3.732481 -6.6419168 1.7750579 1.6898353 0.31859243 1.7439649 -0.29409796 -3.177183 4.950226 1.8935151 1.2845515 6.979555 4.7050257 5.386552 5.8708673 4.079919 -0.5059134 2.7623358 -2.7656121 -1.5434206 3.8129768 -9.86914 -3.020505 -3.8303483 -6.5071263 -1.9184549 6.1050806 -5.382009 0.39164078 -4.3447957 1.9333497 5.8817925 2.691463 -3.337941 -0.6738178 1.6972531 -2.835557 1.614044 3.2379682 -1.0172805 2.2262635 -7.46629 -3.541331 0.51525617 -1.557162 -1.2608277 3.145326 1.5722784 -1.1632384 2.1865845 2.6587882 4.786322 1.862081 0.70480424 -2.8033686 1.2249687 3.5570292 -2.3787992 1.0968493 -7.636839 -0.934994 -3.4675388 -6.979367 4.7968345 -4.991942 -0.7417939 -1.32496 1.7037718 1.6281375 4.961221 0.2006773 1.9474171 1.1342531 6.114819 6.1896586 -4.3681183 4.095242 3.5480003 -1.3276945 -2.1838722 -2.4258592 -5.164267 -1.5129158 5.073835 2.0461135 -2.4924245 2.960168 1.0414966 1.7110682 -1.3640796 1.4134419 -0.79214805 3.8136332 -0.9691586 1.1892694 -4.481002 1.2268124 1.7676672 0.5038693 -0.2733208	Oxidized Photinus luciferin is a Photinus luciferin. It has a role as a member of oxidized luciferins. It is a conjugate acid of an oxidized Photinus luciferin(1-).
71464672	2.3522415 5.5882273 -1.3651149 -8.759241 -3.0362265 -10.561276 -1.6001161 3.0700207 -4.253555 1.4525386 4.6463194 -9.002768 -0.6506995 -3.336006 -3.0942667 -3.7480485 2.1224627 -0.4805757 -7.1068225 7.011324 -8.941778 -5.045445 -5.3631434 -8.707728 -4.552831 1.9744524 5.483954 6.671327 -4.399448 -6.350542 1.2499986 -1.5443336 0.25146857 8.949305 5.289685 4.4687133 -0.045457926 5.012877 0.3828514 9.299034 -5.505166 1.3071053 0.3101729 0.3536277 -8.875156 0.3574418 1.5782069 0.43259636 -2.8664563 5.1568804 6.6251764 3.2757688 -0.66335464 3.6987107 3.71387 1.1508911 4.7956023 2.326513 -1.6537734 -3.587584 1.4529142 -5.667836 6.132864 6.571822 -7.0612283 3.7318494 4.9255614 4.12032 1.0112102 1.5527561 0.62115645 7.3344393 -8.432668 -1.3489012 -2.9925382 -2.9081247 -5.3985243 1.8161571 2.4672427 8.55288 -8.908096 -6.55466 -4.2096 8.947132 6.9131956 -7.630299 -0.9625531 4.181166 8.357373 -1.9424378 -1.7386059 -0.74959916 -2.8237202 7.3643517 -2.753633 4.3996415 -0.26597917 -1.4371896 -4.8409376 1.2432377 3.4715233 -1.7473698 -5.7921267 -3.4960246 0.533704 -3.1444674 -6.717301 -2.228631 -3.777087 7.547564 -5.043742 -4.1579676 -5.1023726 2.2689083 4.130726 -4.875647 2.2041295 6.3705316 3.2861352 6.853426 1.8929205 -0.8390594 -5.0002546 -0.85086584 4.282867 -7.9327106 12.324505 9.455749 -1.2047644 3.1375518 9.286267 1.7072994 -9.114157 7.594823 8.601481 -1.6503844 -0.6191353 1.433995 13.702512 1.4708726 -2.1605177 -3.6068335 2.3206878 6.2358103 8.588672 -10.713059 -4.361817 7.893252 -4.927414 0.64338565 1.4782488 -1.0769036 -4.111477 1.9374781 -0.15399839 -0.25339633 7.4016867 4.8862724 7.4281163 -3.8003936 -10.641396 -0.9328914 -5.6321836 -6.1232915 -1.3804919 -9.6513815 14.257371 4.618766 -5.281748 -0.65351 -4.5435586 4.0462117 4.9985456 1.8186784 -1.1170042 -2.6844203 9.281416 10.62756 -10.2780905 -9.402385 6.5865655 -1.2127473 -6.062822 3.93117 6.4929986 2.8710046 -2.408962 0.9037849 3.0405767 6.5593824 9.521736 5.784479 5.166854 -5.7723765 -3.3082962 0.80202824 4.76696 2.6667714 2.3972752 -1.1868618 -3.3699772 -1.7469289 2.1932054 5.984717 -1.0628545 0.3775862 6.7960205 4.0133805 3.9960458 6.764102 3.967139 -0.9961673 -0.4031855 0.17335163 4.775975 3.6367226 -6.167184 -3.5782382 2.382641 1.9590783 2.1713157 2.8865218 -5.4963903 1.4750782 -7.674987 -0.32048765 -3.8065221 3.2860148 -8.115107 5.8513575 -0.8126618 2.6318412 -7.573299 -3.5178807 4.469221 4.386609 3.802228 0.2908737 -1.171224 -0.8456049 2.2129338 0.18402667 -2.8124902 0.29255944 -0.92420495 -4.8365393 -1.0684441 0.68183 -6.731812 0.48835245 10.781512 3.8066516 -0.6100532 2.576378 -4.146997 2.9498503 7.6217 -4.429488 2.898403 -1.2077615 -1.1291089 -6.3163686 -2.2399194 1.2385423 -0.3693617 0.90122557 3.134795 3.1375027 7.256137 -3.277028 -2.7606945 0.4407956 3.19081 5.0402822 8.68034 -3.7781467 -3.789618 -2.2912693 -5.9560986 -2.6681137 -7.616046 0.90681297 -0.046350077 1.6306266 5.309994 -2.3670614 0.048710473 0.7169339 4.4301386 -3.6939008 11.101675 -4.1187177 7.755211 -4.6340723 -3.5355687 -11.065164 -0.40513292 -0.8727166 4.8694963 4.687318	Asp-Val-Gly-Pro is a tetrapeptide composed of L-aspartic acid, L-valine, glycine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-valine, a glycine and a L-proline.
119058192	3.794989 8.232139 1.6659614 -7.332085 0.6239524 -10.217684 -5.557526 4.492929 -9.657937 9.050254 14.549749 -9.355717 4.0317855 2.1864574 4.042956 -7.4621587 3.8928246 4.710272 -15.196651 5.757056 -6.853904 -5.3877206 -2.2922592 -12.824716 -5.2391386 7.2786016 5.7990665 13.809432 -9.266306 -7.913879 -3.069411 -5.724927 -4.374779 8.559643 12.869782 9.81529 -1.2437978 11.932438 -1.3421102 6.5114326 0.17214763 -9.67134 0.4148397 0.45723194 -11.50578 3.3092954 0.57617515 0.76956004 -4.443668 6.032797 7.925336 7.42211 7.9394174 6.9382906 2.0042408 -4.1197863 -2.3141801 2.3161616 1.059836 -6.6298146 1.6996102 -8.691112 0.24836253 10.681697 1.4702694 0.06311359 2.5608635 0.10119636 5.654557 -8.7238455 6.2964225 -1.7892425 -6.210804 3.1427443 -2.1163409 0.68299353 -6.842415 10.153739 4.8782597 6.2878366 -4.7773414 -2.2367902 0.20159027 12.331276 2.7475438 -2.184278 -4.218629 1.212074 12.549829 -6.4710455 3.3665702 3.7480404 6.2314205 -0.06931302 -1.4464077 0.061171472 1.8789338 -1.4366757 0.58244693 5.6716905 2.0385392 3.5860376 -7.951715 -0.49512035 -6.610203 6.515302 -3.2952268 -0.055625193 5.2856736 10.13687 -11.749256 0.8301534 -11.274464 -5.447156 -0.14578612 1.6620593 -6.8679824 7.7946925 3.9882913 14.307667 16.189035 0.8722874 0.16430674 -0.9394749 9.825379 -19.61791 11.93231 11.721148 -4.539667 11.490447 12.472169 -7.852932 -4.0804415 5.089269 8.34011 -6.936349 3.9979787 0.03536966 14.454886 4.50344 -5.522647 0.31758973 5.3883657 6.224623 12.397674 -15.593552 -6.315854 10.972098 -7.75393 -1.0896333 1.5163163 -3.8456435 -6.6268377 2.225645 -2.6670845 1.2540681 1.9630023 9.513992 16.419886 -2.6169653 -11.957011 5.9934363 -3.9158578 -5.1608543 10.193101 -0.47568923 4.8485117 10.481832 -6.4946756 5.000715 1.4567842 10.158769 -1.1033616 3.5502026 -2.2855825 3.1984174 16.856787 6.9785924 -10.206588 -8.861094 2.9307413 4.7632384 -8.043733 0.74259305 8.432001 6.2851505 -4.469386 -1.5063728 5.1130233 7.799953 5.310128 14.657117 2.501146 -2.0321004 1.9535539 5.498542 8.991337 5.2644043 6.275509 1.1525295 -2.1041121 -1.8973918 5.244513 2.8123372 4.168236 -4.2780476 0.79127955 -3.904128 4.0093656 0.10501641 -4.483479 2.8830492 6.009274 -9.6261835 4.910305 -2.9289634 -1.2452719 -7.5278177 4.9338675 -4.493455 -4.320142 10.662131 -7.2853184 5.035187 -16.098944 2.3849459 -8.45772 2.539505 -3.8238342 7.121271 3.8549998 4.1058946 -2.3062809 -5.641135 3.662206 -0.60739434 10.788958 -3.3781142 -9.236534 -7.509461 -1.902471 -1.5913198 1.2853175 -3.7303421 -0.30962026 5.9311976 0.6207752 -3.0200357 -5.7070627 10.440915 10.0660715 3.6451776 0.57323253 2.1324468 1.0661912 -6.209978 10.901191 -3.1016772 -9.032014 -5.943422 5.9842515 -8.179227 -2.6680772 -2.8114095 4.2943344 1.0072987 9.443916 -1.3677841 10.1316185 -2.5388408 -5.6683803 -2.8701162 1.2788022 4.9909725 2.557263 11.616525 -1.5418578 0.81797165 8.755418 -6.3113008 -9.453883 5.5686736 -4.8772874 2.9462035 12.863455 5.097502 2.615346 -2.654727 11.360318 6.930529 9.905118 0.29878694 7.175328 -1.0722684 2.3709712 -3.9298227 2.217888 2.7040756 6.0208497 3.516662	N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine is a fatty acid-taurine conjugate derived from N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)]-icosatetraenoic acid. It has a role as a mouse metabolite. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine(1-).
70679050	1.4396838 2.6735666 2.839173 -5.4950294 0.65994656 -4.4887896 -1.9431715 3.5547533 -4.1255517 2.815918 5.5021763 -6.8674593 0.13225096 -3.1982503 -2.347636 -2.7791672 -2.2134256 2.818674 -6.2424736 -0.2665704 -5.261262 -3.6706264 -1.5514214 -8.547291 -0.84116256 5.127911 1.0058284 4.417192 -3.2073302 -4.109045 0.87296236 -5.0108 -0.97886944 4.0115333 4.4248433 4.0364366 -3.555668 8.540781 -0.56069744 5.5480886 -2.2205453 -7.2083297 -0.46870154 -1.5081697 -6.0902 0.8422469 -1.2444029 2.8193815 -1.3619802 5.423082 5.4280925 1.8385739 3.8835235 3.4586031 2.7199616 -4.1221085 2.167276 -1.1592517 -0.26470512 -1.6123651 -1.3183074 -6.744963 1.8518664 8.083221 2.2392013 0.8660499 0.31474942 -0.80561346 1.9533012 -0.38865912 -0.8410584 -0.072033495 -2.666789 2.6508367 -1.9802176 -0.2519985 -1.1501579 3.1943467 0.3575474 2.204339 -4.7233853 -1.9803867 0.19912224 5.0031176 2.1876369 -1.2950897 3.7327175 3.040178 7.077678 -1.7553127 1.8271801 4.251644 2.38872 -0.31317696 -0.35952425 0.7146566 0.9343068 0.4936867 2.072006 3.704445 3.3395522 3.2208142 -3.7274914 -1.2416838 -4.868859 2.2015884 0.7249363 1.4951438 1.6264037 5.240857 -2.8760672 1.7883594 -4.899148 -0.7470077 2.1560457 -1.0453607 -0.7133487 2.727447 4.4620953 5.595714 7.076597 2.6265323 -5.982192 -0.963643 1.5731946 -8.415576 5.2204757 7.4110284 1.3032547 2.8599687 7.674335 -3.17456 -3.5946054 3.3677394 4.4218926 -0.9982163 2.9429069 1.6049975 10.142756 -0.6374353 -4.7818007 0.7495961 1.4430451 4.767554 7.971938 -9.659528 -2.6464481 7.296171 -4.739193 1.9784968 1.8255951 1.284522 -5.658868 1.2362782 -2.1179323 2.0534878 5.0378127 6.6840963 9.000657 -0.3057044 -6.813672 1.576017 -3.5035844 -5.448077 4.4817595 -0.76739186 5.0110493 4.9858303 -4.201564 5.6829824 2.3869836 6.0774784 -0.438773 -0.525904 -1.7470486 -0.670825 9.93453 4.3754964 -7.887905 -9.85925 1.6084305 1.1628172 -3.689114 1.330127 4.934114 2.068226 -1.4478102 0.7514337 3.697874 5.992664 2.4135308 9.468355 -2.1247096 -0.95794547 -1.9245601 1.4094105 0.4332222 4.5729194 3.5599182 1.3776088 -4.570782 -0.46710157 2.4857812 2.997261 1.243016 -4.3757167 0.6208449 0.61590385 0.20915575 1.8568068 -2.354175 -0.6693742 2.6671565 -5.170487 0.18984956 -0.120956 -5.2741575 -1.0814786 5.885436 -2.453629 -1.7408837 4.748323 -2.9256668 3.700892 -11.815196 1.08112 -3.4807827 0.34821436 -5.131114 5.5386486 -0.23288055 2.1192234 -4.345362 -2.9626207 1.9364649 0.03919573 6.7684846 0.39157012 -2.51599 1.1841596 0.077270105 -1.5458986 1.9934697 -1.5859026 2.5548441 0.77849936 0.23889285 -0.6660959 -3.8507206 5.160482 4.517128 -0.07280439 -0.8032327 1.742983 1.2637662 -2.3124828 3.7772524 -6.3232484 -2.7089927 -2.083755 0.96480435 -4.385027 0.43294236 -2.7293706 4.220466 0.5020325 1.7826887 -3.7671251 6.6251345 -2.3372192 -3.4326713 -1.9707147 0.75750697 1.5004618 2.6747217 6.2503123 -2.2244163 -2.6124115 3.0579777 -2.9594595 -3.4002452 -0.48129198 -2.6275678 -1.7382456 6.6610723 1.660652 0.14856043 0.36261636 5.1072955 3.3125563 6.96182 1.9508722 4.5077534 -1.5062226 1.9572191 -6.304438 2.7515488 -0.2891962 3.8390346 3.9493513	3-dehydrotetradecasphinganine(1+) is a cationic sphingoid that is the conjugate acid of 3-dehydrotetradecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a 3-dehydrotetradecasphinganine.
57339273	1.5662658 7.7858567 1.5545069 -5.20017 1.458134 -9.455576 1.6275481 6.6674557 -1.5072995 5.4738164 7.851874 -4.707868 2.475716 -2.5281935 -0.45850793 -5.4722033 3.5929477 0.1751363 -14.373086 7.274389 -10.672857 -9.700532 -5.8773384 -10.929115 -7.5114727 4.529359 5.925851 6.334757 -6.355509 -7.229735 -1.3726864 -1.8557364 1.6652437 11.259163 5.981539 7.395453 2.1586936 9.390079 -1.6397141 7.9699225 -5.358958 -0.53535146 -3.9987874 -4.8455663 -10.256153 1.4315943 2.9832196 1.2812272 -4.090749 4.584121 8.513463 3.2146845 3.3146954 4.8132577 8.467218 0.038991332 3.5197458 1.7992629 -1.5224981 -6.693091 2.5728834 -5.441617 9.38128 8.907145 -3.0257456 0.36460343 5.7746916 0.67646456 2.9910111 2.6751642 0.6028412 7.298137 -11.158388 4.161746 -1.497486 0.44236818 -7.3702807 0.20345671 2.79673 4.545469 -6.554169 -5.1594734 -2.6571815 4.849486 3.8561137 -3.5865867 3.3419285 6.650537 7.931 -1.4418552 -2.3854523 0.6927336 1.8977916 6.099981 -2.3268445 2.152276 6.676707 -1.5114596 2.3298545 4.1027985 6.8948083 6.1929703 -2.3602107 -2.213792 -2.75014 -2.6709664 -2.5833664 1.2722536 1.9358412 10.679435 -7.6412473 -4.966687 -8.349413 -0.1437689 2.7266293 -0.34256068 -0.9803405 1.3495996 1.5906179 6.3124814 5.9298453 -1.079143 -9.383756 -1.4669412 2.4171393 -9.782788 10.668902 8.335823 -0.3763252 9.640854 8.954892 -0.79371226 -7.6337957 7.5177164 10.049166 -1.8702272 -0.33890834 1.6683414 16.297365 3.6674037 -3.7518754 -3.2721226 3.153092 8.508693 13.429575 -14.864449 -3.6086264 11.110701 -10.230778 2.8509438 5.0575676 -0.2263702 -7.7580533 4.7980514 -3.355376 2.8430264 9.705268 9.842091 11.039614 -5.117032 -7.761373 -0.22860058 -8.186112 -5.730635 4.905936 -5.112939 11.867066 5.7377424 -8.557496 -0.45470095 1.9776356 7.9731994 2.9694023 -1.6109025 -0.83522713 -4.017072 17.854408 9.183766 -7.2317905 -7.8718033 5.285484 -4.0517826 -5.399554 3.1773758 7.902077 3.5714355 -0.61272246 -0.92321455 4.045003 2.4720814 6.6835093 8.874765 2.7337599 -4.485792 -1.4900736 4.6515794 4.4700503 1.434418 -0.012537286 -1.5575982 -7.7598753 -3.7567558 5.845461 7.0472474 -1.9283739 -0.6354187 2.2377949 1.4993904 4.4350877 5.666937 3.2315748 1.8443681 -0.12732714 -0.9213306 2.97949 5.1033025 -7.3486824 3.187025 9.113971 1.5200179 -0.8102182 4.1019707 -4.4559712 5.6148334 -11.406205 -3.5027153 -5.503734 5.812729 -2.7460423 2.6935995 -0.5390043 6.52555 -7.990839 -4.942615 1.9907156 1.3506569 7.2997813 -1.3221824 -1.2207025 -1.8545882 5.2818947 3.6471238 1.6451234 -3.8679724 5.2752423 -1.9496863 -0.450755 -3.7294707 -2.984461 3.5561883 9.132072 5.125799 1.8119318 2.3254354 -4.9670353 1.370235 5.5616746 -9.4158 1.0435323 0.8326155 0.110290796 -6.5121584 -2.319027 -3.760054 4.908662 -1.4054064 7.861351 3.248252 8.482569 -7.098115 -1.3924804 2.3801622 6.791503 0.41365382 9.360576 2.3086617 -4.6534033 -4.9526205 -0.77466375 -0.0008767098 -2.5701427 -1.5121676 -5.557397 0.26983964 10.155512 -3.3564506 0.048243806 0.27884737 6.702453 -1.7834648 12.441238 -4.6844497 8.659162 -2.8553233 -1.079417 -10.789104 -1.1124773 5.5521674 7.5595746 4.784277	O-(pantetheine-4'-phosphoryl)serine is a serine derivative in which L-serine is substituted on oxygen by a pantetheine 4'-phosphate group. It is a non-proteinogenic L-alpha-amino acid and a L-serine derivative. It contains a pantetheine 4'-phosphate group.
86289187	6.1504216 8.118268 3.3281302 -11.958388 0.78007376 -7.5780673 -7.0351768 7.329638 -13.817244 9.340907 15.135833 -12.689249 5.188519 -3.2946706 -1.221017 -7.3267446 1.2842567 11.711645 -15.870931 -0.53153825 -5.675769 -3.6458557 0.928738 -21.381638 -5.661775 13.759222 2.0712101 17.228178 -9.567889 -8.968273 0.5362439 -10.117538 -3.367909 8.448914 16.91557 11.366192 -6.044796 22.625336 -3.0222504 12.99696 -0.327985 -19.154343 -1.8451014 -2.4709315 -16.313915 2.571933 -3.572123 4.2648234 -3.534254 8.820123 13.917034 8.727603 12.478633 11.072002 6.5539017 -13.164576 0.48374164 -1.5563273 1.8652997 -5.961469 -1.5849731 -18.427217 -1.466865 22.033428 10.524632 1.2140237 -0.45669636 -2.0030649 7.262286 -11.624678 3.2118623 -5.302396 -6.921211 7.3875213 -3.4087634 3.571505 -1.7627708 11.952037 4.5222735 2.431414 -10.098949 -1.5766808 3.1096027 15.56006 3.6578403 -0.3824889 1.7145077 3.035828 19.065792 -12.954567 4.558962 10.881915 12.986231 -4.5990186 -1.4946679 -2.9631503 0.43422464 0.40874285 7.375255 12.344035 8.93079 6.317289 -9.055895 -1.1869036 -16.635317 11.208808 2.3552792 2.3876483 9.07304 14.891953 -8.21131 9.205425 -16.930466 -5.4282894 0.43255624 0.8343291 -7.0122867 9.129598 11.827648 17.428144 24.330585 4.212059 -3.8988984 0.0983783 10.909666 -29.917072 12.706545 20.92359 -2.0559669 14.1990385 19.87468 -15.684797 -6.192447 5.0140285 12.222472 -6.542883 9.093093 2.6123157 21.663324 1.4991055 -9.572016 2.042891 3.595567 8.627708 17.412115 -26.832119 -8.534201 19.154606 -14.089866 0.15440935 2.3949373 -1.9480777 -13.839518 4.081162 -8.367272 5.6445217 5.2831364 16.77653 25.418163 -2.0541306 -18.101273 7.6602445 -6.6481247 -11.784448 15.93895 2.5974357 5.2255826 18.557371 -6.5971146 12.75054 4.009451 13.357858 -2.662814 3.8688116 -2.1687028 1.1060457 21.909592 5.8498034 -18.40481 -17.7047 2.157344 4.3567753 -7.1542315 1.0965046 13.254257 6.514699 -5.4380426 -0.7872672 9.342601 15.864459 3.6172624 21.624088 -3.674314 -1.6665651 0.2284092 6.7110176 4.98203 11.114726 10.922774 3.7839963 -8.344171 0.64599663 5.470488 2.9445376 4.7049522 -13.956605 1.7401085 -3.5657845 2.0586216 -2.171169 -8.849623 1.257382 12.0335 -18.134748 4.1280065 -6.2005854 -6.921269 -8.171753 13.3234625 -7.523475 -6.8922143 13.997266 -10.505716 7.204531 -32.11354 6.6258116 -11.008171 -2.651305 -11.243994 12.562193 3.161197 2.9704103 -7.059976 -8.417112 2.8017392 0.7292956 20.201014 -2.14002 -9.825715 -2.4474552 -2.9543345 -5.4889393 4.699684 -4.5461307 2.7530155 8.457879 1.6415689 -1.794366 -7.5876255 18.678661 13.282764 -0.68896997 -2.6191907 4.1983776 4.85639 -7.4646735 13.989403 -10.648234 -15.041456 -10.120698 5.439388 -9.566882 -3.2623231 -7.8431015 7.345892 1.4933249 5.562849 -11.746419 14.919738 -4.8834515 -11.121173 -5.674819 2.0221136 5.4598594 -3.0881414 21.880596 -4.3980274 -2.883694 13.70519 -9.652549 -11.568279 3.4107115 -7.2421985 -2.6727972 14.38809 11.482839 3.346 -4.5839357 11.532349 12.611733 12.605602 4.742018 8.78709 0.28717145 7.434638 -7.280751 9.217098 0.26030722 5.3670516 6.528588	(23Z,26Z,29Z,32Z)-octatriacontatetraenoate is an octatriacontatetraenoate that is the conjugate base of (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid.
10010	-0.23363322 3.2824576 -0.76652557 -3.3266315 1.5521314 -6.7484155 0.81432045 2.9626231 -3.22318 2.0467036 1.890579 -7.3259993 0.6469217 -0.7740564 -1.3186193 -2.960152 -1.866905 -1.3286816 -7.0429997 4.979135 -5.3671165 -4.4932947 -4.2958736 -7.82433 -1.4214201 4.94528 1.4838411 3.6401858 -3.9890208 -4.8561015 -1.643274 -1.8790151 1.9146217 6.3623953 3.543425 3.5005376 -4.179559 5.3741326 1.014719 6.361101 -1.3975228 -1.6383978 0.24696983 1.5187006 -7.035083 0.13834694 -0.6640199 1.3594626 -3.0259426 4.023786 3.3139112 1.1942761 0.83099675 3.4394226 4.1618752 -0.9191949 1.6576891 0.6826346 0.676874 -2.949403 -2.9934309 -6.200499 4.3368015 8.371585 -4.2748966 3.2758615 1.8645105 2.534174 -2.524927 2.031138 2.225621 3.1950374 -3.7978916 -0.17076004 -2.98976 -0.5026931 -2.6824327 1.3940752 -1.2387437 3.2873776 -6.0226183 -1.2227458 -0.38506764 4.165415 3.295901 -3.7292793 -1.9355228 3.1390576 3.2443972 0.15395716 -1.3201517 1.5807925 -0.12492704 3.9467182 -1.3575728 -0.35164 -0.028642744 -2.2219143 -1.6363839 2.459284 2.1199749 4.225542 -1.0500339 -1.2781615 -2.3136802 -1.3830851 -0.769825 1.8417313 -0.9772193 2.9706476 -2.3447862 -2.234374 -5.489138 0.55239207 -1.8064425 -2.0619044 2.0451262 1.899596 3.3698692 5.7014055 0.8752184 1.8243027 -4.6939154 -0.6869403 0.83065593 -3.3867 7.292979 4.6921916 -2.5043707 -0.6826023 6.89853 0.19252585 -1.9156792 4.5011163 4.2503123 -0.48381877 -2.1041791 2.08579 8.736512 0.16081196 -0.7592461 1.0864465 2.030762 5.3208184 8.895244 -5.8961067 -3.5069726 5.499069 -3.415714 1.9305729 1.968879 -0.62349325 -3.5195045 1.8648218 -1.2158943 2.1676607 3.6756158 4.141188 4.1474795 -2.198836 -5.801604 1.0847017 -1.2837791 -4.7258344 0.86787516 -4.2969093 7.005376 4.5382013 -2.4626184 0.39722016 -1.8522435 2.5498304 1.3701327 -0.041536048 0.20460865 -2.1359005 10.726465 3.742714 -6.0510497 -7.698488 4.0263586 -2.3612843 -4.734083 -0.6652289 5.520278 5.277702 -3.2113013 -3.0750182 4.4168367 3.1237996 5.2380195 4.91294 1.4935184 -4.527987 -3.4563715 2.0343142 -0.37347198 2.340847 2.8173444 -3.0604897 -5.806899 -2.7248473 1.0716819 2.3049648 -0.61455995 -1.0811185 2.4499805 -0.3852365 3.5810504 0.9724991 -0.14114335 1.2048037 0.12522127 -1.1296651 3.4364262 1.9403088 -4.948586 -0.6753133 4.55554 0.113400534 -2.136401 3.7287223 -3.3216686 3.7230039 -10.484768 0.460837 -4.7510624 1.0042613 -4.6710296 4.2453156 0.8354521 4.697136 -4.4296355 -3.5692375 1.2622328 1.6660188 5.1257114 -0.2977549 -0.47843832 -1.0607033 1.7922534 0.66521704 1.0573539 -0.8747041 0.08276492 -3.1124482 0.66597325 -4.1398673 -4.0901155 0.3414568 5.473175 1.588396 -1.5866747 2.0675702 -1.9509811 0.5869793 5.927304 -6.2713513 0.08254723 0.3644114 0.6741856 -4.9476166 -2.108641 -1.985385 3.6571722 0.78901434 7.236271 1.1712811 5.8421717 -2.1512775 -3.1835666 -0.49936703 4.7516356 4.9158044 5.318627 0.6388106 -1.285369 -1.8008775 -0.56723225 -3.8707886 -3.9095266 -2.24855 0.3340168 1.302985 5.577505 -0.6276175 1.2546165 1.1235359 4.2561855 -0.17278296 8.299344 -1.1656908 3.3808193 -2.4474058 -0.4364339 -5.648285 1.3182156 0.30063444 3.3541658 1.586787	Homocystine is an organic disulfide obtained by oxidative dimerisation of homocysteine. It has a role as a human metabolite. It is a tautomer of a homocystine zwitterion.
16308	-2.5396028 4.1388865 -2.511553 -2.3160503 2.6315413 -5.2967567 -8.031029 1.554519 -3.8640323 -0.22518595 4.05561 -3.9804163 0.7739688 5.148666 1.8578613 0.31265342 0.5024215 0.999846 -7.681843 3.5522268 -4.273841 -0.8865776 1.2516688 -5.0683594 1.8395298 -0.6485336 -2.4897993 4.977958 -1.2722927 -2.62356 -2.149758 -1.2978789 4.491499 2.7966733 -1.1338453 4.9234815 2.2969668 0.22672085 0.6699846 -0.7500149 -2.4434578 0.84174603 3.03944 -3.7485764 -1.9594941 -3.197857 6.993359 -5.0667853 -1.5515565 2.0709815 4.6280527 1.4134345 4.130089 1.6564865 -1.4342128 0.7782092 -3.9376762 -4.4456263 -4.785492 0.7390082 -1.3059102 1.482624 -0.9002422 1.379246 -0.4351673 2.8621426 -0.79659605 0.95455426 -2.2828841 3.0685453 1.3017298 3.497491 1.5362507 0.46118045 -1.3711693 -0.54410577 -1.1020715 4.2755384 5.6780195 5.4108863 3.0992985 -2.9086676 1.4883014 -2.247115 -1.9560931 -1.0179617 0.71080995 -0.42195415 6.368426 -1.3826627 -1.1590059 -7.5992107 0.2429434 1.2752132 1.4234664 1.6327235 -2.3100471 0.56232727 -6.7745504 0.7304896 -1.6873387 -2.1688058 -4.314232 -2.5708518 3.2813601 1.214765 -0.5238032 -2.9001942 1.2703236 1.9904788 -2.462653 -5.217236 -2.834277 -3.7006147 4.490265 -2.9719238 4.0807967 1.6864418 -0.87202376 3.2926493 0.2180556 -3.4035232 -3.4346576 -1.0593402 5.1848865 -2.6184778 1.8920702 3.7452326 0.40756714 -0.20020166 3.6874528 -0.15145637 -5.613005 2.2680597 4.4269867 3.3927178 -2.3800318 -3.418905 0.3357687 2.1081257 0.64749575 0.30398592 0.57263327 1.1348498 6.7114763 -6.097695 -2.0040653 1.7944007 -5.001355 0.6898733 7.443205 -4.6786666 -6.879965 0.9025971 -0.65918654 0.016588928 2.8429282 -1.0455725 -1.750598 -5.1710644 0.94445693 -1.3841828 -3.6029696 -1.5815984 4.2976656 -2.4870763 9.151504 2.9538841 -2.2059507 -1.9439566 -1.1923379 -1.2607615 5.5055513 -2.2202888 3.7204747 -4.1284285 2.9808438 -3.4255257 -4.6196733 0.07280274 6.232436 0.56238353 -4.068513 -2.0832245 3.6763742 1.3310316 -6.5955224 2.0259957 -2.4802241 -0.7193878 8.011962 -1.8310001 -0.78984344 -2.1018054 -4.723371 -1.9869715 2.6624403 -1.5270058 -1.5815154 -1.9484667 2.4754863 -8.971203 1.7599499 0.42929128 2.1339998 1.8480111 -1.1765895 -1.318126 5.7386913 1.1954066 -3.1618211 7.025813 2.7446485 1.586489 4.763364 1.3614206 -2.8834336 1.4261966 -1.5773479 -2.825748 3.4042747 -8.821963 -5.5787735 -3.028185 -4.155555 1.5682924 5.4277244 -5.2414985 2.3811564 -2.8844728 2.399426 7.428325 3.173383 -1.4216828 -2.8179042 -0.099046595 -1.150809 0.64032334 -0.333295 1.4537838 -0.4314748 -5.033315 -1.9195563 2.6125689 -2.898679 -2.8570871 4.8365407 0.06473809 -4.6566257 1.5510261 0.38951337 4.0757 3.6153808 -1.9546468 -3.824325 -1.0962512 3.6185782 -1.0242199 0.48321748 -5.6529617 -1.4720802 0.18256158 -4.7032127 4.2768455 -6.4605036 -2.2483947 -2.0925894 0.4552191 -0.07015773 4.0174074 2.3216677 -2.2149882 0.08970664 6.187182 8.74098 -4.668809 2.8514132 5.9124904 -1.0644646 0.16129448 -6.1995997 -6.97798 -2.854893 6.2142096 -0.056774504 -0.093695626 3.8612645 -1.5606598 2.8975668 -0.8650496 0.09341027 3.231968 3.3208194 -3.5165527 3.579774 -0.43820247 1.5882373 2.395498 -0.29379338 2.7206557	4,4'-dichlorobiphenyl is a dichlorobiphenyl carrying chloro groups at positions 4 and 4' respectively. It is a dichlorobiphenyl and a member of monochlorobenzenes.
3256861	1.4270885 7.427194 0.55041397 -3.4540765 1.1387161 -7.6900616 -3.038549 5.326606 -1.9326458 3.073289 6.998725 -6.390018 1.2706298 1.9206374 0.79575974 -3.1541455 -0.9471551 0.7780988 -7.531497 4.583419 -6.9205575 -4.9405656 -2.3943539 -7.322807 -3.6885142 1.1525711 -0.7524786 5.299111 -3.837147 -4.910925 -3.1773865 -2.2253742 2.671506 3.3980415 1.7381425 4.748427 0.08020065 6.4192185 0.47899517 3.9661207 -4.075183 -0.38679552 0.088226825 -1.9720726 -4.5130177 0.8927885 5.3635697 -1.9772435 -3.6773357 0.40973228 8.585637 -0.33216822 3.417546 4.5242343 2.6244078 -2.9949965 -0.13419724 -3.5235388 -4.838304 -0.53809094 0.3741972 -2.2140362 0.58460885 2.570429 0.39902252 3.207446 1.7125537 0.6300956 1.6324923 0.36458993 0.9878916 0.5908761 -2.1246033 3.131664 -2.327625 -2.891617 -4.0380607 3.4014297 4.951642 1.9988978 -1.0322181 -6.4513173 -1.3456883 -0.11792277 0.26647437 -3.2792075 0.8528431 2.5995922 5.681938 -0.2661874 -0.6474851 -1.1565248 1.4646314 1.4856232 -1.2635654 0.9611915 4.6555877 -3.7153733 -1.6598861 1.292887 0.39501432 1.6858506 -4.530357 -2.3705463 -3.230603 0.07970734 0.45653826 -4.521344 3.5919898 4.427159 -5.981092 -1.8290037 -3.6279578 -0.14159352 2.6837816 -0.7877071 -0.49532372 -0.5909245 1.8683499 4.331544 4.6781497 -0.07795128 -8.104911 -4.2751017 5.1240864 -6.0986977 6.037242 7.091384 0.037519068 2.2358904 3.5086744 -2.845541 -5.1461563 2.5836804 3.4623086 2.32809 2.3744717 -4.30456 7.2984385 1.6072898 0.62059855 0.9330524 -0.3790462 5.0413065 10.393842 -7.030831 -1.1247454 7.87683 -3.7043316 1.728635 6.262379 -2.2231157 -7.9717574 -1.7435629 -0.2546631 2.744319 5.40291 4.3118615 4.0840516 -1.842998 -5.113868 1.3284206 -5.5289025 -1.9807665 3.9095716 -4.339168 8.711638 5.2169003 -6.8305416 -1.3874665 3.2292826 2.7103121 4.3053436 -2.4975307 2.7613032 -2.674322 10.4725275 2.482645 -3.9176729 -1.8635038 3.4574037 -0.086666614 -6.1072073 -1.3360465 2.9670024 2.6589267 -5.162652 1.6893519 0.7195173 1.3484156 6.3902683 5.303313 -0.26247865 -2.805282 -6.916732 -0.39486247 3.7046356 1.2286187 -1.0615542 -1.207326 -6.39369 -5.849638 4.016479 5.066578 1.8067418 -0.7369879 1.188909 -0.23277617 5.1260076 5.433724 -3.1096356 3.812099 0.63070214 0.25634846 2.8828151 -1.382556 -4.056545 0.9188771 4.0836086 -1.3479298 0.116177686 -2.8862717 -5.8113627 0.35298216 -6.741741 -1.0768485 5.4411855 -2.033132 -0.7653152 -1.847089 0.5386672 7.209539 -0.7207378 -1.742978 -0.3515753 0.39175218 0.68196535 0.6062161 0.19475931 0.63590765 2.2388206 -3.7578344 -1.8179742 -0.4601027 2.1562767 -2.8251457 3.791439 0.07337086 -4.218641 3.0012264 1.8790029 3.6265647 4.0571575 -1.5326519 -3.8209631 -1.2743132 3.9743328 -6.2897897 -0.7684051 -5.4047656 1.3818374 -3.602397 -1.2283173 0.7810786 -1.2174883 -1.6432095 -0.5030807 -0.4075114 3.2629857 0.5459867 0.09465806 1.5703197 5.4806137 4.734617 8.872407 0.1875573 3.2036438 -1.2009791 1.8298873 -0.9314697 -4.603154 -5.961759 -4.7674537 1.5910242 5.1097136 -2.3598557 2.70361 -1.6541919 3.072451 0.32826358 7.0558467 1.8997041 4.68367 -3.4528341 4.574926 -2.2319353 0.19813097 0.5038386 3.9856238 4.009549	4-nitrophenyl (4-carboxybutyl)phosphonate is an organophosphonate oxoanion that is a nitrophenyl phosphonate hapten and transition-state analogue derived from pentanoic acid, with affinity for the germline precursor to catalytic antibody 48G7. It has a role as an epitope. It is a C-nitro compound, a monocarboxylic acid and an organophosphonate oxoanion.
49852411	-0.86132383 1.7150774 -0.8952502 -3.9191873 0.40892366 -3.6606236 -0.20231158 3.6782384 -2.265056 1.8377838 2.1304586 -5.0959573 0.6841795 -2.2774465 -1.1565882 -3.010074 -0.6894661 -0.22844175 -5.991586 1.884947 -3.5875304 -4.615199 -2.7138553 -6.101372 -1.2522249 3.2217712 2.1278095 3.1145184 -2.8125455 -4.438077 -0.15573074 -2.1119087 1.0011368 3.5188155 1.9696224 3.6785045 -1.594368 5.546225 0.044481263 5.098505 -1.8944365 -1.3566606 -0.7019272 -0.9971095 -5.5621467 0.7503299 -0.4646964 1.1993456 -1.5843817 4.1164336 3.0003417 1.3851418 0.86117506 3.1118007 2.9680462 -1.45313 1.7705164 0.15570936 0.08187648 -2.459764 -0.557148 -3.322382 3.6505334 4.599138 -1.8216217 1.9076619 2.1821454 0.9039029 0.06533672 1.1700139 1.9995474 2.1087682 -3.9620118 1.4027755 -1.8969778 -0.41012093 -1.880522 1.2982744 0.9814939 2.6516705 -5.080052 -2.534351 -1.265467 3.3083344 2.4128985 -2.389306 -0.049525857 1.9269326 4.453985 -0.8041515 -0.6328279 1.396671 1.0413933 2.5911033 -0.3489318 0.57569146 0.96394193 -1.5390937 -0.6277588 1.8380673 2.542279 1.6545528 -3.1262586 -2.0320003 -2.2721043 -0.09683634 -1.0202998 0.40871745 0.5729319 2.8983245 -2.4015114 -0.472898 -4.3886104 -0.17314528 1.0993577 -1.674532 1.0931509 2.2528534 1.2199118 5.2829647 2.2645204 1.1524224 -3.1395617 -0.55943316 0.57590276 -4.360134 4.5798554 4.645926 -0.7171651 2.031845 5.9498835 -0.46275848 -2.97133 2.9010382 4.2906694 -1.0645192 -0.84928614 1.0157125 9.053494 0.6681272 -1.9567941 -0.553944 0.52493745 4.016979 5.712123 -7.7409782 -2.6684926 4.485617 -4.04252 1.1793379 1.7264328 -0.73138255 -3.5534391 2.0865753 -0.74263394 1.1354034 5.3456116 3.893179 4.630707 -1.2248123 -5.2694926 0.34877503 -2.1671295 -4.2390423 2.2967794 -2.906101 4.8305974 3.7297783 -2.938406 1.1419725 -0.3962894 2.9927735 1.224911 0.474994 -0.60741866 -1.404844 8.045612 4.9326987 -6.4379153 -7.0913715 3.1857626 -1.5299046 -4.264157 0.95313203 4.0685263 3.4529357 -1.7572032 -0.19354558 2.7591155 2.9374378 3.3812377 4.971164 0.6550397 -2.0306597 -1.668714 1.1561614 1.4682654 2.5871696 1.8562087 -1.0753257 -4.532594 -1.7011056 1.4288238 2.5096264 -0.2132896 -2.3622277 1.9068537 0.95777285 1.8804088 1.8044038 -0.036514387 0.68651146 0.76179534 -2.6755693 1.8980916 0.753994 -3.907768 -0.749798 3.5352442 -0.09588984 -1.035482 3.9320507 -3.5329928 2.9118886 -7.0548034 1.0428056 -2.7841315 1.8521492 -3.6086054 3.3956769 -0.8658831 2.1519272 -4.375385 -2.9752781 1.3542995 1.1505338 3.1900475 -0.22312523 -0.9789846 -0.60218096 1.0003769 0.5487976 0.2151987 -0.37631813 1.0387368 -1.5657976 0.24602638 -1.3698949 -2.6321952 1.986519 4.7211995 1.3017895 -0.5860274 1.9350922 -2.1973295 -0.78751683 3.7648735 -3.782023 -0.23666872 -0.9832357 0.75941116 -4.719968 -0.28802046 -1.019938 1.6931517 1.0906111 3.0547855 0.69322133 3.8429527 -2.584046 -2.5404317 -0.16413262 2.5766597 2.9516077 3.2208524 0.8729383 -2.0907946 -1.2681438 0.6102687 -1.2098352 -4.6886287 -0.5056606 -0.41231441 -0.55751556 4.915153 -0.99235356 1.0345441 0.88132405 3.670819 -0.22800644 6.397684 -1.167023 3.1866956 -1.1673086 -0.40225604 -5.3697057 1.8901556 0.28443563 3.1890144 2.8145988	N(6)-acetonyllysine is a lysine derivative in which the N(epsilon) of the amino acid carries an acetonyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.
9543716	4.661738 9.503292 4.920298 -13.523676 1.0095445 -8.918975 -6.946817 8.909473 -10.042815 7.83687 12.222961 -12.482345 4.3148794 -5.047402 -2.466951 -7.312603 1.3088435 11.778053 -17.448406 -0.8117138 -7.0167065 -4.2785535 1.642642 -21.700003 -5.113337 11.626772 1.1570171 17.272423 -10.544077 -10.49395 1.9816388 -9.768028 -3.63915 9.689974 15.489282 10.602082 -7.8250837 23.451298 -2.7570496 11.936866 -2.6920526 -15.710156 -1.9380344 -5.954346 -17.71496 1.0369314 -4.1516523 7.1486726 -2.810149 11.695756 13.364186 7.5214624 11.400519 9.663668 7.6059403 -13.218626 1.6971745 -1.7597971 0.32615048 -6.2716427 -2.8946483 -18.645163 0.70648986 22.819551 9.481151 1.9935731 0.52834964 -2.6549432 9.015309 -5.487116 0.7052473 -2.0350423 -9.10425 9.645862 -4.4526057 1.7313653 -3.9396763 12.722403 4.4817743 3.339192 -11.84364 -1.7350147 1.1447241 13.636465 4.146816 -0.08646028 5.2463193 5.871518 22.520697 -12.917627 5.238927 10.029265 11.879291 -2.4674869 0.18183264 -2.4418807 3.5077963 0.015745103 9.820616 11.251768 9.421785 6.8993335 -9.626249 -1.9575329 -16.532187 9.188417 2.556684 1.2407873 6.9567018 15.809384 -8.028275 8.120774 -16.490673 -4.3373275 0.85372704 0.5905435 -6.343478 8.309467 11.372192 16.531227 21.733942 5.2867107 -7.1200523 -1.1003102 9.135052 -29.37509 14.058586 21.614227 0.50809586 14.207002 20.410053 -12.64077 -7.5634174 8.100507 14.3785095 -4.9894767 6.8086796 5.346101 24.361443 2.6097705 -12.288367 1.9167781 1.0153307 8.221041 19.42222 -28.749928 -8.527867 19.321468 -16.296127 1.8244298 3.7489803 -0.20504074 -14.347351 5.0893393 -8.065954 6.237422 9.539564 18.831577 28.362545 -3.3461945 -20.61367 5.227262 -8.99638 -13.226456 13.978339 1.5814029 10.510855 17.510702 -9.769643 14.080596 8.191405 15.352115 -2.788815 3.351992 -4.6637526 -0.42854005 24.644674 9.162802 -21.12213 -20.691746 2.088538 2.7076619 -8.762302 2.8822067 12.729293 7.999549 -4.189206 1.313989 9.339809 15.094886 3.3849103 24.264849 -3.3585465 -1.5468253 0.54925895 3.1606297 5.377434 12.217457 9.444718 4.2246366 -10.814324 -0.4386206 6.4710336 5.917103 4.087012 -12.654162 1.5381135 -0.6895465 1.2390378 1.6680686 -8.930449 0.017131804 9.962514 -17.593338 1.4335153 -3.0376878 -9.679175 -5.5439506 17.3542 -6.4991417 -6.3947635 13.61477 -10.730128 10.207849 -33.03146 5.746649 -10.297422 1.2147524 -11.300667 11.970867 3.876882 4.1031 -8.463663 -10.202797 2.893647 1.732432 21.766167 -1.1440343 -10.284791 -1.629636 -2.8449197 -4.4669356 5.897263 -4.7586045 4.7299123 6.696079 2.8180895 -3.3196607 -7.463098 16.751049 12.29152 -1.8119655 -2.7940817 2.1629784 4.8763905 -6.937685 13.281196 -13.154219 -12.227058 -7.5589805 4.0808206 -11.021527 -1.6923962 -7.6011324 10.28344 0.43431702 2.3027084 -9.944451 14.121437 -6.5780745 -9.481557 -6.7501235 2.2800486 4.928102 1.648278 23.07106 -6.904943 -7.1584487 13.697846 -7.8907595 -10.568709 1.5292941 -6.194358 -3.541051 15.719473 9.617936 3.2479868 -5.850005 12.4803 11.515741 14.4297285 4.5134397 11.659024 -1.3352588 8.103473 -11.482022 9.559225 -0.32759988 6.071263 8.873505	1,2-dioleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1,2-dioleoylglycerol. It is an enantiomer of a 2,3-dioleoyl-sn-glycerol.
24796111	-0.62613475 5.059943 -0.9482851 -3.8812249 -1.162661 -6.132777 -8.136767 2.8117983 -5.98223 5.267446 10.216407 -7.713982 4.356154 11.651762 5.91195 -2.0921788 6.8284926 1.4213759 -10.435979 5.1649384 -3.8948224 -2.6601791 -0.58675987 -7.5935087 -1.9224905 -1.5528458 1.297424 10.452936 -4.141889 -3.152172 -0.6167177 -1.2350168 1.7122275 3.0054145 4.2365236 5.451071 2.167051 2.578586 1.2982988 -0.50844806 -0.2687508 -0.54757434 0.9307123 -4.8272862 1.3833921 -2.5459857 7.269634 -5.218784 -0.32421964 3.1533108 6.8355546 -0.19399108 3.5760136 4.2617207 -2.1396449 1.158045 -6.664762 -2.2606645 -2.066399 -0.8893388 -2.4702487 -0.55410016 -4.200714 4.701175 0.41688082 0.96141547 0.48733908 -0.5648675 2.1210327 -0.062321782 4.483564 0.043565616 -1.6168585 1.2742944 -2.301862 -1.8664486 -8.237106 9.968444 7.9975657 8.861757 0.37664324 -3.0468752 1.0223659 1.7709144 0.37734243 -0.7957319 -3.7126017 -4.0343823 9.09617 -3.6000972 -1.7226125 -3.3323765 2.092204 -0.27301964 1.8082404 0.052801423 0.9458235 -1.3448918 -5.1543736 0.83090395 0.6244677 -5.2721267 -6.399641 -2.6533463 1.246772 3.2683 0.0032183742 -5.321571 4.048588 0.6690187 -3.7487845 -3.2522488 -6.8593626 -3.3282387 3.3200355 -2.932072 0.21981849 1.4665623 2.6754646 6.808066 4.9469724 -0.9788656 -1.0819136 -0.9083833 8.640358 -9.290907 4.711972 5.2503 -3.3141754 0.6448672 3.6797554 -1.5369139 -8.119861 0.4898677 6.9513183 2.904009 -2.1682212 -5.1228237 4.6647882 6.5248365 -3.4350753 -0.110835046 -0.0554931 3.8697865 8.845079 -9.068041 -3.0017688 1.6347318 -6.991745 1.5151181 6.198229 -4.1138487 -12.571975 3.311011 -0.056846052 0.6335466 1.4010962 2.7154691 4.0441017 -6.3957796 -3.77586 3.2329974 -0.48398897 -2.8866274 9.262547 -1.118728 6.348718 5.9472847 -1.6076552 -2.2765667 -0.1355509 3.2585115 3.4334862 -2.0147705 1.6909783 -0.6915909 6.1947293 -0.5698005 -4.2309656 1.4510139 6.8521643 -1.5255735 -6.489634 -3.9393692 5.1288776 -1.9583458 -8.751237 1.4872308 -1.3204681 0.61825913 6.05215 0.2307556 1.9310013 -1.2539538 -3.289962 1.4950725 5.3202453 -1.7594724 2.225222 0.2726287 2.1087298 -6.5148516 2.4950235 0.93772227 -0.54367393 0.100367546 -0.79820573 -4.047154 6.202361 0.98130494 -2.6935024 8.312626 3.464086 -1.7501895 5.436344 -1.719679 0.22313932 0.63547564 1.4040126 -3.3082035 2.3436909 -2.8628516 -6.8831215 -0.0010308772 -7.670838 2.363481 5.0084724 -2.8920527 0.6997081 -3.16522 2.4782565 7.781647 4.1809864 -4.567355 -1.5448383 -1.1984088 -2.0738769 -1.567011 -0.8195832 -3.3442724 -1.1196184 -5.3227344 -1.0841532 -2.1862934 -0.04935428 -0.006098807 1.6662608 -0.055379417 -3.6358736 4.309563 0.7720729 6.309028 5.0274186 -0.9074504 -1.6458759 -3.1456723 4.875367 -4.935636 -0.5768478 -7.031412 0.3385879 -5.3178644 -7.083928 0.21342993 -8.145181 1.2900519 2.6773953 1.1565008 2.1511245 4.5794516 -0.20280948 -3.2484834 0.48821375 8.461835 6.2966022 -2.181053 4.5684395 8.393122 3.4735646 -2.1736581 -11.65639 -4.494465 -8.032048 7.2992167 5.265967 -2.9325461 3.8315353 -1.1633595 6.7502294 2.9716673 0.968672 2.2658467 6.2190948 -0.36628485 2.561932 -0.8254445 1.0957655 0.4959635 1.520905 5.4580274	4-methoxymagnaldehyde B is a lignan that consists of cinnamaldehyde substituted by a methoxy group at position 2 and a 4-allylphenolic group at position 5. Isolated from Magnolia obovata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a lignan, a monomethoxybenzene, an enal and a member of hydroxybiphenyls. It derives from an (E)-cinnamaldehyde.
10906239	5.2884593 6.2112727 -2.976397 -2.6956608 -4.417894 -6.6923556 -9.321705 0.6294282 2.0883896 10.655935 9.849763 -7.3887453 -2.2303734 13.467259 6.558883 -2.38541 14.118072 -2.4322252 -12.794065 4.018683 -3.424114 -16.014194 -8.060127 1.0661192 -6.8598456 1.2790723 -0.93082047 15.4867325 -0.93407553 -9.52835 0.54437387 0.16601971 -1.85475 6.8947573 9.476987 1.0376707 -0.511071 6.3357353 -5.024645 -2.3320549 -4.2850485 7.6699195 15.76997 -7.7659807 -2.6899846 -6.316646 2.8597646 -1.7011395 -1.5673022 6.5372868 9.5667715 -6.700993 9.290277 1.6176344 2.5242064 8.69846 -3.7786129 2.6844974 -3.8060312 -1.1878414 10.828645 -6.6915317 -5.1670117 12.071228 -5.3383 -3.1289203 5.3943934 5.213838 2.7303574 -2.066034 -7.2263603 2.7577608 -9.599806 -0.16510014 4.3037806 -4.8938255 -3.856539 12.323603 5.2435045 7.764714 -1.3006386 -3.2081661 0.1139323 7.911389 2.0230622 -5.6811366 3.028787 -6.4658294 12.369874 -4.3170776 2.486405 -3.0604746 -2.3600187 1.7866123 -0.85914946 5.6583533 2.4118788 5.553135 -7.3733397 -6.181751 -2.6673584 -13.609214 -7.8212795 -0.26352426 8.855117 6.3119087 -4.6385384 -14.957485 -1.7220402 7.816433 -10.33398 2.898575 -0.95669717 -2.2016115 9.536614 -5.121233 1.9417092 -3.226621 5.4565735 10.037676 4.4143043 1.1595962 -3.528104 -2.6632726 12.564809 -15.3965025 11.257213 3.6379943 -2.5279055 10.704741 4.227506 1.5400536 -8.505989 3.9084537 11.432208 6.443922 2.281166 1.9277937 7.6847653 12.049722 -5.4282084 -1.6491448 -0.87283725 5.2487316 6.9300737 -8.892548 -6.4461827 4.0569706 -7.676553 -1.8399333 -0.6614839 -4.842892 -12.060615 2.1272802 3.7523513 -2.188509 5.859117 4.774883 7.882001 -8.217392 -5.253389 3.444368 -4.2882257 -5.735832 -7.737751 1.1598951 12.069001 5.0868993 -12.987655 -6.264697 3.2521465 8.253627 1.9018717 2.291434 -1.4291111 -5.5253873 -1.1645017 7.561042 -2.7416322 3.1161408 -1.0417632 5.193392 -11.577742 -3.8720658 4.038784 -0.55718535 -11.94777 4.548138 1.9999727 1.6027658 8.6964245 2.511254 3.3874621 -4.351793 4.055131 -1.9997759 11.811549 -0.44824407 -0.16275291 4.0606833 0.5365945 -5.326058 4.6482644 11.714445 1.9142165 5.3211994 7.0765824 -1.0544376 6.2206554 6.968035 -0.77077097 2.632618 -5.2093225 -10.188729 4.36465 2.0866158 -0.78622115 -0.5822127 0.075992435 1.1166064 6.708362 -9.820851 -6.693465 -1.722438 -0.82699907 -8.811985 1.2272836 2.2330256 4.280972 4.9927044 2.0718715 6.1413054 5.2762766 -6.158312 -0.39639512 3.0791473 3.6090019 -0.75985396 -1.9745159 -12.8024235 -4.4163575 1.3816035 -7.7531657 3.1051009 -7.2376223 -4.194757 0.18780845 5.9459324 -5.6727843 -6.4531565 2.1937537 4.67662 -4.2751384 -2.2364852 -1.0899124 8.914628 5.4503436 -4.3317738 2.7522938 -2.0655441 -8.24805 0.31289238 -6.686335 2.4793324 -7.7941556 -5.5650883 -0.6130924 -0.6055831 3.2580893 -1.2720449 2.7045827 -3.5728626 -2.7073498 13.073973 8.87039 -3.5084844 -0.38007855 5.3747497 -0.31918287 -4.6844254 -14.636143 -5.103329 -1.0386809 5.1950984 1.7703655 -6.93627 -8.651551 1.068315 12.007918 4.2063227 5.6845174 0.32145888 17.057512 4.6876373 -4.1478224 -14.025592 4.7619395 -3.4347577 0.4543311 9.99445	Azadirone is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by an oxo group at position 3, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antiplasmodial and antineoplastic activities. It has a role as an antineoplastic agent, an antiplasmodial drug and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid and a tetracyclic triterpenoid.
23672589	-0.9357852 0.46681547 0.1317624 -10.714894 -3.2959516 -5.459618 1.7123661 4.490355 -0.87296385 0.012442708 4.2108474 -2.1666906 0.018114533 0.5738893 2.6561034 -5.7354465 2.4894943 -1.9743176 -8.960219 6.438118 -4.1789913 -11.725603 -5.928116 -5.040141 2.509774 -0.6263772 4.429954 2.8111145 0.46807665 -5.5465074 2.440674 -4.1298037 1.802188 2.3985944 1.9648359 6.561077 1.608113 3.4926574 2.4299574 4.698369 -3.1534772 -0.74033177 -2.3051176 -4.543998 3.9360232 4.070679 4.3659744 -1.8503919 -4.121679 6.5178337 9.220892 1.7287662 3.8576005 8.912005 2.9843268 1.8206046 3.1370475 1.8497667 -2.3704937 -1.8439356 4.2917714 -1.4150164 1.7767001 -1.2936645 -5.2334247 7.76633 4.804016 -0.20299064 -2.8222673 4.1538963 4.873728 -0.76250714 -11.333456 -4.078043 -8.34594 -2.4246624 -4.1373467 -0.80684566 7.6176205 5.5718412 -8.390282 -3.3324714 -4.28854 1.6673086 6.606761 -3.2622883 0.5188014 2.38285 4.6760564 3.1873517 -3.9680893 1.3382434 -3.2848353 6.041805 -0.8440082 4.9468093 5.6431727 1.2117804 -3.4743252 1.7364199 7.7141576 -5.2429905 -6.190001 -3.8004172 -2.777942 -3.8236942 -2.8183758 -0.47832733 0.11608864 2.0455801 -4.0828753 -0.6092204 -4.5751953 2.4829285 2.379846 -3.1754932 3.2044525 4.423191 0.86243 6.666213 4.0491266 -4.597568 -1.320164 -0.5207124 4.364209 -4.5398183 7.587388 4.189342 -3.8266172 1.9122231 7.305265 2.812992 -13.20023 9.357815 9.131758 2.7222893 -2.0214555 -4.955152 12.814302 6.6896553 -2.3763537 -3.7370136 -4.3251624 2.9196062 8.698332 -12.193132 -1.5639553 5.808244 -4.159559 -1.1568015 0.7727528 -0.605861 -9.49702 2.9134052 0.29607606 -4.2541876 9.602959 0.41182417 -0.3545372 -3.1532996 -5.7080717 -0.015613545 -5.7126827 -3.5607839 5.7534094 -7.344683 8.468458 5.516384 -4.871498 -0.15542063 2.333123 3.2305064 6.55638 -2.6803677 0.059368864 -1.6138647 8.706634 5.5131817 -5.146175 -2.0860023 4.744621 -1.4886612 -2.6120737 4.1150117 -0.7028349 -1.8934182 -5.55015 8.321583 -1.0082947 0.25720248 4.284253 1.8088609 1.0700893 -0.094482616 -4.893425 -3.6520607 1.7132713 -0.37284678 1.3478563 -0.9382966 -2.957113 -9.073328 1.7281818 4.4982495 -5.871642 -2.1122248 2.4585352 1.6032642 1.0134337 3.5351257 -0.98163193 6.0520034 1.750795 6.033394 5.727266 -0.17971559 -6.2644587 2.063157 0.7835803 3.4278357 3.3304381 4.2232366 -7.663044 4.7176404 -5.3110347 -0.0020313188 6.134239 0.047844857 1.5956386 -0.9070889 -0.49970496 5.7047453 -3.1461003 -3.5908237 2.2350247 0.07563953 -1.3019073 -0.9389119 -3.0162537 -0.41381818 4.340889 -0.027006656 -4.374351 -4.285467 6.184401 -0.45218244 4.3222036 1.266191 -4.77012 1.771377 1.8904771 6.303746 5.503024 1.8508623 -6.804792 -2.8571844 5.369743 -5.188482 8.905344 -2.9731662 -2.0768247 -5.810276 3.7287087 -0.34150302 -1.8111558 2.6860793 3.7397563 5.6604133 6.3845596 -1.7325203 5.053439 0.550683 4.410889 9.061731 5.865555 -3.0533752 0.61574745 2.8005214 1.14554 2.8542604 -7.1570344 0.2966701 -3.5982318 1.6509204 6.848181 -3.2621207 2.6738458 2.904134 3.6141853 -0.8883028 9.139278 -4.4303374 6.5674715 -4.841397 -0.77102464 -9.199237 0.26496756 2.4810164 7.274433 3.609949	Sodium amidotrizoate is the sodium salt of a benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, often as a mixture with the meglumine salt, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has a role as a radioopaque medium. It is an organoiodine compound and an organic sodium salt. It contains an amidotrizoic acid anion.
107807	6.3316374 6.2275195 -0.47664404 -6.0869684 -3.0738509 -7.3420467 -5.327429 1.9507012 -3.9471896 3.64812 6.1978784 -7.2825985 0.5966164 0.7400788 -2.8635857 -1.0187732 4.2991943 0.52686346 -5.341528 5.557133 -6.009898 -1.5902375 -5.190001 -5.882703 -5.387291 -0.08068028 2.5841618 9.341416 -3.8845222 -5.250491 2.0332527 -0.78106546 -1.9622815 7.3943543 8.020005 0.53191286 0.21798009 3.6923578 0.27910745 4.4834576 -5.2262893 1.1556869 3.9037108 -0.05531144 -5.7540894 -1.8561713 1.5319496 -0.5284987 -1.3495992 4.605921 6.2822976 -0.11909181 0.23785637 1.7783307 3.2849746 0.87817717 2.5460162 1.2059846 -3.203243 -0.8473928 1.0032756 -6.74347 2.354252 10.976461 -3.2924945 3.033461 1.9205065 2.107726 3.5107229 0.12499382 -1.8917687 4.204275 -6.32446 0.1379745 -1.2680466 -2.3885765 -5.3809705 6.4902306 1.8115643 6.5730042 -8.138351 -2.547489 -1.4391637 9.351522 3.8329546 -7.7271786 1.8261354 0.76900184 11.854029 -3.9226067 0.570628 0.13455363 -2.9166806 5.3355103 -2.5782533 4.7633085 -1.0998282 -1.3427684 -1.1115925 0.25198877 1.4925112 -2.929829 -6.522928 -1.5148329 1.0410355 0.7061923 -5.3748846 -4.339078 -6.0948944 8.664215 -3.526185 -2.9338706 -1.499783 1.6932367 4.463502 -5.088601 0.5205368 5.702453 5.906 5.1099777 2.318637 1.5541246 -3.799257 -1.4217423 4.5633535 -9.100919 12.061632 7.2918477 -0.16087916 4.676714 8.136387 2.1411047 -10.608615 8.850041 8.4431 0.081726834 2.1300426 2.9851408 9.139093 3.494674 -2.2686357 -1.4310056 0.48246053 4.0766478 6.2459927 -8.023354 -4.251404 8.429236 -3.6588764 3.379889 -0.30314222 0.9724475 -4.664325 1.8272499 0.45753992 -0.9691556 5.9951787 4.8465934 7.709417 -3.251102 -11.750111 -0.81908953 -7.5663347 -5.393344 -3.525434 -7.5122104 13.446053 6.6462517 -6.204685 -0.6144473 -2.1335957 4.47445 2.4184463 3.2080429 -2.4528275 -2.4273963 5.99524 10.495821 -8.613248 -6.6933765 4.3875446 1.0879784 -5.599426 3.8798795 5.843781 0.53495157 -0.91856915 0.09327119 0.9160244 5.6719236 7.2243047 7.0946565 3.3413777 -3.9833002 -1.5804586 0.64929175 3.633324 1.2951161 1.8419516 2.7902093 0.755603 -1.4703138 2.6047003 7.2029657 1.19642 1.7516313 4.4647145 2.7987695 1.6782404 7.836555 1.4382501 -3.4094164 -0.48462692 -1.626992 3.0012617 4.709335 -3.5057404 -5.5396423 1.5144963 0.79133844 2.2829902 -0.78784525 -4.7157245 0.2228632 -8.164383 -1.6050327 -5.159684 1.5620375 -5.045029 4.8637056 0.80406845 -0.34187236 -2.9399552 -1.6221133 3.617535 5.233223 5.179275 1.2346354 -2.1585371 -1.4423939 -0.86338913 -2.074675 -1.9576731 0.5377815 -2.037761 -3.1394098 1.3729646 0.6775013 -6.2161765 -0.72546595 7.3224163 3.0142615 1.2760311 1.0078746 -0.80710375 3.1419253 4.7910876 -5.3816338 0.58419174 -0.63175887 -1.4880557 -0.4340322 -4.0895762 -1.9458869 -0.63330877 -0.6837058 0.55661374 -0.5954385 7.362311 0.8805883 -1.1063817 -2.813706 1.9070075 3.5861592 8.136307 -2.6348639 -2.119668 -3.6084852 -3.0550919 -3.814091 -6.532273 -2.3131542 -1.7136772 2.0538943 3.6905177 -2.8001337 -1.4016371 -4.162732 3.8834577 0.4307707 7.3416166 -1.3354332 9.0956135 -3.752407 -1.7911677 -10.700433 -0.8863231 -2.2999809 1.8951875 5.278595	Perindopril is an alpha-amino acid ester that is the ethyl ester of N-{(2S)-1-[(2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl]-1-oxopropan-2-yl}-L-norvaline It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is an alpha-amino acid ester, a dicarboxylic acid monoester, an organic heterobicyclic compound and an ethyl ester. It is a conjugate acid of a perindopril(1-).
60947	1.8532656 4.769498 -1.0201675 -5.274545 2.0275476 -4.9218564 -5.1189485 5.0059977 -5.7978125 3.08923 6.8836823 -9.2292185 -0.56442726 3.5597029 0.16467793 -2.9069734 1.4849834 1.7942889 -9.541773 4.3957243 -10.138312 -3.5315917 -3.3087451 -11.172798 -2.7850153 3.4298966 1.1998786 10.17032 -7.2751102 -4.6944075 -0.054445274 -1.1884248 1.5793637 6.7483077 3.0914817 4.4141903 -1.9384843 7.941241 -1.7578145 3.1831605 -4.79563 -1.3572377 3.756818 -1.0752941 -6.7665954 -1.8525703 4.9119577 -1.5969108 -2.0394008 6.860252 6.0550046 3.152584 4.1629095 4.161154 0.31769222 -0.39000347 -0.02598083 -0.38864124 -4.067038 -2.4436324 0.59545666 -4.4576573 0.9086334 6.747273 -0.865794 1.9259903 0.64088005 -0.6732909 2.8736248 0.2966963 0.09400499 2.2105155 -3.4553668 1.0948352 -1.1566253 -3.2554183 -3.7318215 8.66825 5.9274917 6.358267 -2.6394548 -4.932665 -0.06909388 5.6304455 2.5694396 -4.3883543 1.2197808 1.1088986 13.760793 -4.333183 1.1721671 -1.4032851 -1.3844478 1.5393829 -1.1029558 2.6125605 0.84957105 -3.367378 -3.9370105 4.434297 -0.4166064 -0.82919097 -9.308925 -1.893381 1.9823388 2.6239831 -1.9927747 -4.347523 -0.43931964 9.866129 -7.781764 -1.6929427 -4.345932 -1.3935131 5.3326945 -4.2688255 2.8844748 3.7625036 2.915024 10.509004 4.7911606 1.4141948 -8.957387 -3.6210172 8.903013 -11.932485 11.969756 8.434415 0.44678012 6.0177097 11.197327 -2.217299 -9.044045 7.3655143 8.600786 0.92114997 3.367085 -1.1015083 8.945635 3.6556273 -5.8875966 -0.9358591 1.6278669 6.765136 11.179742 -9.69632 -4.654273 8.794482 -6.514421 2.9538367 5.127737 -2.9898152 -6.121565 -0.100583285 -2.3639312 0.06487202 7.774553 4.820969 8.94199 -4.3603377 -8.315967 -0.6824581 -9.9617815 -4.8961964 4.541205 -5.6154356 11.01832 5.6771154 -4.9561496 -0.064244606 0.6892149 3.6523867 4.66661 -1.7109239 -0.3949704 -2.5435088 8.877541 7.081085 -9.796175 -7.148121 5.4248695 3.4731908 -6.6324115 1.4387488 8.665926 3.7764995 -1.9226904 1.4195597 2.331185 4.8442025 8.923744 7.3286695 2.5450528 -3.144734 -4.0906405 -0.7486428 2.1542718 3.6554525 1.6010405 -0.2783208 -3.4960704 -7.905318 4.181297 6.1225495 1.7303474 1.1871581 0.23423198 0.4176427 2.4796908 6.4217567 -3.3632846 2.0970457 2.4477308 -2.505837 6.6625786 2.2617106 -5.3195095 -3.006798 -0.10754274 -2.3819942 2.0950594 -3.0735087 -9.904545 -0.15312105 -11.002199 -2.193825 0.9212594 -0.32753387 -2.7469373 3.57602 -2.5270345 5.9511223 -0.98394305 -3.679085 -0.56551456 2.7144883 5.3633933 2.2227607 -1.6581271 -0.5284873 1.3866602 -5.7173834 -1.7685163 -0.28370452 -1.5001365 -1.6871865 6.5575924 -0.36996385 -5.935552 3.9673285 4.6390843 5.326139 4.0411167 2.4055471 -7.0386796 0.8099611 7.627988 -9.094976 -1.4136223 -6.332723 -1.0536673 -4.5428677 -3.7224855 0.77604985 -3.6489167 -2.865487 -0.17709891 -0.94928515 6.358252 1.879108 -1.6315496 -2.8935251 0.21911165 6.414107 11.6377535 -2.1520634 -2.2698536 -1.9295046 1.362679 -3.850079 -9.653096 -7.678308 -5.5426025 4.13097 9.388955 -4.653489 2.29863 -1.489805 9.773479 1.8703581 7.892656 -1.585103 11.065981 -3.0137284 1.9199772 -7.923651 1.4917737 -0.90264475 3.2929168 6.304441	Tirofiban is a member of the class of piperidines that is L-tyrosine in which a hydrogen attached to the amino group is replaced by a butylsulfonyl group and in which the hydrogen attached to the phenolic hydroxy group is replaced by a 4-(piperidin-4-yl)butyl group. It has a role as a fibrin modulating drug, a platelet glycoprotein-IIb/IIIa receptor antagonist and an anticoagulant. It is a member of piperidines, a sulfonamide and a L-tyrosine derivative.
123938	-0.9547566 2.8258004 -0.4238966 -4.641358 -0.6985532 -6.927129 1.1124789 3.6022425 -2.369429 0.8138211 1.9632131 -5.621161 0.3935961 -2.675606 -1.9507294 -2.8057156 -0.57813144 -0.10768977 -5.85255 4.27962 -5.3797283 -5.2287536 -3.3591383 -5.7761073 -1.8209486 2.8745406 2.5703545 1.2970494 -2.7342415 -5.260753 -0.7848798 -2.6381526 1.9904801 5.2029033 2.4102867 3.4489331 -1.2494775 4.614576 0.641295 7.035123 -2.2444324 -0.53177667 -1.5725806 -0.20570193 -6.6558437 1.004998 -1.2199421 2.814567 -3.3573215 4.105436 3.2172236 2.0915096 -0.112095565 3.3207135 4.0369077 0.19676541 1.1783603 1.3588665 0.32417795 -1.8281648 -0.27568758 -3.2373564 5.2545333 4.705612 -4.5986886 3.6103723 2.9148757 2.0121 0.65075606 1.1795946 1.6470178 4.1792645 -5.3623943 -0.18784694 -3.0801806 -1.1319252 -3.072911 -0.3609997 -0.29120094 3.8485987 -5.1376934 -3.4991515 -1.8360995 4.119558 3.431338 -3.10823 -0.6124401 4.097049 2.7671332 1.1143951 -0.47260916 1.2610122 -1.0694064 4.4270267 -0.86922526 1.1727502 0.9889525 -1.8018655 -2.8188562 1.1455247 2.6938357 2.624057 -2.9535341 -3.0129871 -1.3267472 -2.3099756 -1.6616004 1.0066539 -0.7599254 3.3441265 -1.9081501 -2.1308131 -4.4017286 0.9132652 -0.3285966 -1.963435 2.2570443 3.3304722 1.8690244 4.4165406 1.619682 0.10512897 -4.095634 -0.9709652 1.238968 -3.3291836 6.429663 6.3712196 -0.8956343 0.85691863 6.164532 0.97218895 -4.033093 4.320871 5.094521 -1.1775753 -1.8391258 -0.4649688 10.3185835 -0.77187455 -1.4313474 -0.2238433 2.374926 4.972333 7.4864683 -7.5151134 -2.8352296 4.3084774 -3.9151154 1.6929309 1.2913439 -0.56727356 -4.4124794 1.900718 -0.25085083 1.048902 6.6309614 3.2894487 5.1755533 -1.3750936 -6.242317 0.08189001 -2.340937 -3.764705 1.0022272 -5.2324495 7.5304933 3.0193255 -3.0645373 0.1713098 -0.6658851 2.7630653 1.860882 0.27297154 -0.96969604 -1.7557766 10.178348 5.930659 -6.3312573 -7.773945 4.5655036 -3.0356529 -4.219897 2.6212642 5.5149636 3.2738757 -2.3293738 -0.20446828 2.8630133 3.1766849 6.3024554 5.4196258 1.7061468 -3.8758812 -2.8305883 1.4785858 2.3962858 2.9455342 1.6464372 -1.8265709 -5.2490454 -1.4580762 2.5377657 3.5280163 -1.0469677 -2.5186176 3.2151685 1.6865754 2.7254183 3.2214897 1.2789981 0.7347417 0.04288023 -0.64928246 3.8879874 1.7855053 -5.886193 -1.1583259 4.617478 -0.089710444 -0.72459936 3.8487432 -4.0243425 3.3853283 -8.558772 0.04407057 -4.131889 3.1182904 -4.721485 3.745017 -0.10614291 2.2090254 -6.014506 -2.6290963 1.7689714 1.4525506 3.5879626 -0.014954366 -1.9721336 -0.19945972 2.327951 -0.06369926 -0.86146826 -0.587903 1.3147655 -3.615499 -1.2416406 -1.9898095 -3.7570279 1.6357073 5.7539616 2.9641047 -0.9568857 3.3684087 -2.4766507 0.40076414 5.251413 -4.6853747 1.3245034 -0.010715097 -0.3914253 -5.3088193 -0.13675319 -0.84529424 1.7494581 0.3185046 4.5865088 1.7711279 4.652436 -3.7897704 -2.6820374 0.9419153 3.928233 3.3911045 4.5414076 0.2855356 -1.745984 -0.73657525 -2.5851455 -1.6530254 -4.0768228 0.20221606 0.03544706 0.16402292 5.3896837 -1.8273615 0.7968581 0.57361954 3.3399606 -0.9116204 8.70439 -3.4558694 4.018587 -2.6158462 -2.4850452 -5.589106 0.35538644 0.06103525 5.364483 2.8666685	L-gamma-glutamyl-L-cysteine is a molecular entity formed when L-cysteine amino group binds to the gamma-carbonyl of L-glutamic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a L-glutamic acid and a L-cysteine. It is a conjugate acid of a L-gamma-glutamyl-L-cysteinate(1-).
45266573	6.7613087 20.513838 5.5452185 -8.080799 6.920797 -26.384272 -6.1068773 16.292658 4.5060577 13.242984 17.92969 -13.95875 -1.5127122 10.297499 8.38083 -10.302125 6.493536 -1.1784871 -31.631647 13.444938 -21.933891 -18.397835 -17.569578 -16.86603 -14.85763 6.0481324 3.429974 17.229748 -8.303917 -15.631476 -2.383961 -2.5649061 3.9237463 15.358124 16.468805 8.739167 5.702289 16.823668 0.1377275 4.250051 -14.843144 1.8752558 -2.8615131 -9.270375 -14.953313 0.6097441 11.638493 -2.1481667 -4.1987057 7.998499 23.762268 -1.8329339 13.283548 10.000285 16.800974 -4.4863896 0.58559054 -4.6103463 -10.845099 -10.679469 5.0758038 -10.031864 8.312192 10.209366 -3.7936509 -0.40066156 7.07638 1.4519132 3.454775 3.5761607 1.1427448 8.53594 -18.492983 7.041311 -2.9084878 0.5323676 -20.115166 7.9368434 7.713939 7.784986 -6.183863 -12.275116 -1.5614814 5.447444 1.6185253 -3.1552777 12.436239 7.2082934 16.039886 -7.730929 -4.656252 -4.196001 4.6223035 4.0041246 -7.265219 0.7073307 14.94517 -1.9071524 1.347971 2.0577154 7.7205753 6.1106114 -11.5576725 -2.0494714 0.316265 -3.930769 0.37099653 -4.7935486 7.7376356 19.828924 -18.212683 -7.236374 -11.169414 -2.3202236 17.885326 -1.6387703 -0.44521147 -1.0970984 13.067238 13.17673 17.640812 -4.2026973 -25.472406 -1.7167605 14.059977 -22.648035 27.809048 16.369925 -1.6640687 19.220684 12.340499 1.5555218 -19.076172 17.249174 25.0294 4.3655653 6.046292 -2.7913065 24.140472 16.694483 -0.76131606 -6.760821 3.5646687 16.984562 28.930101 -21.884575 -3.5610466 24.380978 -22.510773 3.5492346 18.375746 -0.48528987 -25.304806 1.4786142 -5.686946 4.8725934 18.347532 17.846724 19.50268 -13.38736 -11.873798 1.5625546 -19.959578 -10.856197 10.432018 -13.483694 29.449697 11.252747 -18.836815 -4.0612836 6.016895 9.659065 13.423466 -7.5448194 3.3334196 -8.217172 22.199959 8.932985 0.7578783 -3.7363887 4.7327447 -0.90576714 -9.083654 -3.9397604 11.643079 -0.22861364 -5.2847915 -2.063982 1.7540637 -0.8072447 16.511698 9.44904 2.3097894 -3.0485363 -10.97999 3.1286907 4.140814 -4.880818 -4.541518 -3.084233 -8.275001 -14.858731 10.956171 18.101528 1.7822018 4.8507643 3.5458558 -3.4238763 15.432661 14.794114 2.3978755 5.6947594 -0.54178774 5.0455065 0.8437095 11.110072 -4.6411357 8.85251 11.536895 -1.1854578 -0.7923027 -12.232323 -10.873863 4.964132 -16.520493 -10.821463 -0.3216173 -1.0564 1.9002243 -4.7298436 -0.8633984 16.705635 -4.1999307 -6.762046 0.24153793 2.001321 15.013408 -4.328253 -0.03771782 -5.1106253 8.189311 -1.2625197 -3.2491715 -6.5804305 11.605727 -2.957053 4.631973 -5.532041 -4.216344 -0.590672 13.573007 10.7133665 7.2954345 -0.95885247 -4.9425087 8.554626 4.9547734 -19.47561 -3.2831316 -5.9771748 -1.9848242 -8.377329 -4.7411795 -1.3957341 3.054755 -5.018962 4.2451906 5.3955975 8.910935 -3.8214867 1.3929483 6.1650414 14.451376 2.996912 25.637121 1.1469256 1.5681427 -10.582927 -0.35695574 4.2644114 1.0057887 -10.383866 -10.291308 3.097301 13.89672 -10.76007 1.4211813 -7.4094133 8.573935 -5.6905317 16.707294 1.0241474 15.888118 -6.9117804 4.1713324 -17.021637 -2.7571094 8.094272 6.1921835 8.235122	3-hydroxybenzoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 3-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 3-hydroxybenzoyl-CoA.
16061307	10.495363 3.3662474 3.5958433 -12.465732 -11.686479 -8.88129 -9.632815 6.0897694 -11.786917 19.320887 21.520292 -8.20509 15.5897 7.6320662 8.068895 -12.95466 19.672714 1.431352 -21.934216 -1.8265468 -1.5512491 -10.331242 -3.7224298 -19.38534 -14.757429 -0.444014 15.207889 32.38291 -10.116213 -13.402104 -4.193299 2.1101878 -0.40904003 8.121217 21.946756 10.091104 7.565774 3.2154317 2.8093095 6.171846 8.980833 -4.9119415 1.8956447 -8.902234 -6.2648687 8.441411 0.6218763 -1.419457 -1.9797571 0.06368208 12.81272 2.0614455 7.56856 7.974404 3.3484795 2.4139895 -6.2224126 0.13275632 3.3658113 -10.525166 11.699823 -8.960355 0.7677447 17.877918 -2.3051753 3.103541 6.675136 -0.42967638 13.118904 -9.539626 11.474343 3.5964167 -22.300358 4.6335254 -5.854728 -0.5055448 -15.746283 9.19395 8.963144 2.9562814 -8.306524 3.9443336 -0.4128121 17.012655 2.6814516 -2.7391164 -4.2768707 -5.3158565 14.041081 -3.3144557 1.4680575 2.9164748 13.759575 4.98035 -1.655788 2.5039866 4.5121026 1.5447314 0.57462627 3.4552572 8.689825 -1.4597831 -6.273238 -3.07465 -6.901941 9.9049635 -5.8231983 3.2071764 10.588422 10.6316395 -6.724122 2.9119973 -23.34677 -14.419486 -5.0915656 -6.0005827 -9.897476 11.7804785 8.476892 19.944048 14.564135 -1.987484 17.746073 3.1737688 4.974685 -24.862331 14.163108 13.777888 -3.3114696 17.023108 7.3606453 -7.432587 -15.976314 8.66563 10.381615 -6.720431 -2.2374442 2.5216393 26.444881 12.450992 -10.808443 0.184596 4.8232675 12.001056 13.845606 -38.923576 -11.250895 9.789939 -14.359529 -1.9446023 -9.922591 -5.132502 -19.32684 14.43526 8.016094 -7.530812 -4.262148 16.897898 24.85753 -7.264135 -15.817159 13.26586 -0.6982273 -13.395039 5.1835704 5.345174 5.2586966 23.224525 -10.488658 0.17623103 4.0362234 24.144976 -4.869195 10.323228 -7.5104113 -2.899664 19.514585 13.532076 -9.368476 -5.385094 8.724568 -4.113266 -15.073352 -2.5278444 5.8891287 2.52278 -13.49419 2.6374853 -3.5768776 2.870676 5.712143 16.591135 8.617728 -7.296063 14.101467 13.386834 14.804791 -6.3500347 9.927854 9.9173155 4.269914 3.0952282 3.2382576 4.0525107 -7.397446 -6.1143684 4.0486817 -10.8769865 9.36393 -6.145276 -2.478966 8.269115 7.626448 -8.691183 8.966806 -2.861013 2.365561 -5.853138 10.249984 1.5440675 2.8683918 13.29062 -11.575275 3.5937562 -18.747894 8.339514 -7.1080055 5.4786177 2.8836193 9.705445 2.6392736 8.143856 -1.0488946 -7.9072247 2.349248 -3.881301 0.6747898 -10.99473 -9.051718 -17.90863 -5.6862736 5.428912 2.0322893 -9.687111 -1.9916892 14.250516 -4.5814066 0.7384772 -9.305328 11.767559 5.6628146 7.978489 3.6968465 4.118375 -1.5182716 -7.8993874 8.3253565 -3.9672134 -7.279375 -5.1442556 0.26693195 -8.825436 -9.346076 -5.131837 -2.230174 10.841609 14.88253 2.8981698 10.849996 -3.7378385 -7.690895 -8.069108 5.417478 6.931494 -3.792592 9.6103325 -6.042275 10.931887 5.388631 -1.6960546 -21.942831 18.639091 -13.994153 -2.6586275 6.816512 2.268199 -3.6167269 -1.4137148 14.659682 16.335524 14.179056 8.19554 7.0328045 1.601202 -5.077331 -10.139399 0.615514 12.820682 9.022641 3.907206	1,1'-dihydroxyneurosporene is a carotenol obtained by formal hydration across the two double bonds at positions 1 and 1' of neurosporene. It is a carotenol, a tertiary alcohol and a diol. It derives from a neurosporene.
44224062	-0.32507485 14.141032 -5.674534 -6.619675 13.853384 -13.725911 -20.035887 11.222514 -11.67119 9.633026 16.8755 -20.80231 -0.8585453 21.861467 12.841006 -11.260563 6.948353 1.0087878 -27.169786 8.449961 -12.471534 -6.731076 -4.208856 -13.251232 4.8481026 8.046604 -5.3073225 13.846685 -7.1051497 -15.305383 -3.8958845 -6.6508594 9.544511 9.681506 1.7398858 9.3320055 0.30473003 14.106267 1.8911583 0.8484215 -7.970786 0.40803078 1.316569 -8.824529 -7.944838 2.5256624 18.370222 -9.05359 -1.5289326 4.9892535 10.372594 -0.5356942 8.942568 8.083998 -5.334202 -4.7245603 -8.218274 -11.580721 -11.423525 -6.68105 2.196417 0.028092116 1.5066068 -0.24326608 -3.564317 3.7917943 -3.6137733 5.4937572 -11.131007 7.357911 3.8193128 -0.16146481 -6.390492 -0.8555923 -3.6181128 -2.9846802 -7.477577 15.917982 18.619402 19.495102 4.610449 -12.279308 -3.8300676 4.759868 -5.029793 0.25783187 0.25363442 -1.8460716 18.4804 -3.9926734 -4.7663813 -15.993125 0.5656949 -0.11258507 2.7925353 3.7011862 1.8987225 -1.5924536 -14.4573965 5.613576 -5.405445 -6.541365 -11.498699 0.8703834 2.9018114 1.7196319 8.173554 -8.61147 12.030325 4.0090923 -14.329521 -3.574774 -12.727804 -6.320993 22.824171 -4.447338 10.45193 -1.8859329 0.21522152 22.620676 13.448842 -8.070011 -16.990334 0.79795367 17.423574 -18.295172 14.300476 13.135177 0.58403325 9.83454 14.7763195 -1.3659837 -12.919121 2.8255677 18.45751 4.8686934 -5.926416 -12.124356 6.226362 12.283162 -6.663102 -0.5216141 5.5146685 8.948647 22.895416 -11.250245 -6.343643 9.572936 -18.214771 3.5630324 25.602024 -10.971364 -26.701656 2.1196554 -12.989197 3.533713 12.429034 2.8619468 6.5170035 -18.586176 2.648713 -3.1082437 -12.216571 -11.052514 21.878763 -7.292893 21.42252 11.850375 -4.5467243 -4.7395115 -0.35834268 -2.0432615 13.919388 -1.7391254 10.376251 -3.3000393 14.315222 -1.8436933 -15.127813 -7.4662595 17.15705 -3.7423346 -11.010253 -14.217385 13.618326 2.8625324 -17.271055 5.1634583 1.7084179 1.8627393 26.135748 1.958214 -5.7564054 -0.49885574 -16.496037 -4.17826 4.8474245 -0.25317425 -2.4291282 -7.7990255 2.277883 -26.490072 6.0736766 5.398609 1.331467 3.301896 2.178092 -6.207125 19.924889 5.835773 -8.783664 22.728542 6.4240956 4.740641 11.336487 4.7972126 -5.3845897 10.619392 -2.9956665 -8.030314 5.3370028 -23.469982 -16.264149 -8.893081 -17.76303 -2.5351536 11.087151 -10.680681 7.802984 -7.7783675 4.6210465 22.60296 2.5424933 -4.3888817 -5.4868336 1.6440461 1.8662391 0.96247256 6.9715414 -1.2317795 6.0228696 -15.627027 -7.9514775 3.3417087 -2.5496066 -3.8674507 14.652917 -1.630821 -8.657008 8.31442 8.283439 15.25585 14.373664 2.663807 -8.314524 0.12209509 8.724276 -9.996071 -0.19567561 -24.55935 4.8285522 -8.732569 -14.507815 12.1265955 -7.127074 -1.1638393 -3.7940154 4.9442754 4.4940643 11.973319 5.16225 -0.44472134 7.9583406 20.122879 22.437971 -8.851163 9.389066 11.2172365 3.1626577 -2.471865 -9.658182 -20.87156 -7.9672055 13.922597 13.101887 -7.454058 13.700969 -0.19071479 6.8253293 -3.3822656 9.936137 3.9733899 12.58933 -8.553957 8.08743 -10.970478 2.1602664 4.1663585 2.9124131 4.2916765	Ethidium homodimer is a hydrochloride. It has a role as an intercalator and a fluorochrome. It contains an ethidium homodimer tetracation. It derives from an ethidium.
656575	-2.5539424 7.3639402 -5.611273 -4.690137 1.4546543 -13.099177 -7.6145854 4.1645417 -5.0498853 5.3650947 6.3010097 -8.35291 -0.60555387 5.827869 1.4266016 -7.3823276 0.72991157 -0.2809598 -10.236109 7.92658 -6.3724995 -5.980409 -6.752085 -7.721612 -0.17729907 0.823925 -0.39811668 5.721809 -4.2883587 -11.747777 -3.226531 -5.192156 3.0487685 7.745195 2.454002 5.9371524 0.21325868 2.9693556 -0.81077427 4.3592024 -7.060939 5.0183525 6.3011847 2.5361674 -8.733 -0.7256185 10.4286995 -5.943811 -6.2141895 -1.04802 11.87093 0.7309742 5.984882 4.814867 -0.28063953 -0.32773405 -3.6105812 -4.584961 -5.474168 -1.503874 3.122966 -3.7407844 -0.9657353 3.2589378 -8.23918 8.003604 0.17513345 0.66771984 -5.0934534 4.0751877 2.0160854 5.7631526 -7.7707043 -4.9730177 -6.5732045 -4.5884714 -12.324659 4.4193406 7.058473 12.677415 0.53526103 -8.899853 -0.18244943 5.0382185 -2.1751096 -0.55033135 2.739047 2.9701686 11.416869 -2.062282 -7.8502493 -5.9734645 -2.0487645 7.3717003 -4.80178 3.6981838 4.177052 -3.1835291 -10.051922 0.972778 0.9990677 -6.2979503 -10.437789 -2.1461058 4.43318 -2.6017158 -0.9508447 -6.689917 -1.8185949 7.9766135 -3.4153342 -4.262702 -9.751012 -5.019532 9.967453 -2.2813828 9.853565 2.9271228 1.4558854 10.4822235 4.440053 -7.12296 -8.142437 -2.175682 10.093212 -11.196014 14.908899 7.2468143 2.8345892 4.3167634 10.1699095 2.729336 -12.780057 9.128838 13.294159 2.3135545 1.4042035 -6.572123 7.6265764 6.697587 -2.606155 0.7840057 3.4445593 3.0086327 18.146873 -6.316569 -4.1567087 10.283509 -6.829622 0.05124435 12.467585 -6.5034957 -11.858958 -0.561359 -0.76308393 -2.9469233 8.257285 0.5128002 5.598847 -11.354272 -5.58446 0.057317086 -11.553226 -0.97760415 4.158781 -10.190887 20.953363 5.013138 -6.8550324 -3.5327888 0.13165773 -2.0553436 14.214562 2.5824492 3.1661215 -3.9415739 10.027384 7.6786675 -6.5553145 -1.1030276 7.1326914 2.0108912 -7.7861056 -5.5632834 3.558002 -3.0243015 -8.671634 5.077665 -0.5556164 -0.24221197 19.027702 1.3384265 3.1274614 -1.5047979 -7.934946 -2.5607276 6.6141076 2.7207232 -0.36249888 -2.2763972 -2.847887 -17.563019 3.089425 8.806256 2.6467524 2.7175448 6.05419 -4.0524936 9.3673115 5.6885085 2.628665 5.263798 4.1036034 5.7278075 6.6001077 5.850307 -6.291758 1.9860524 0.11686731 -3.3630517 5.786769 -7.309516 -9.555905 -2.5825434 -12.291708 -3.1062617 4.457194 -3.1177697 -3.5650702 -0.7578188 3.5908542 9.750937 -0.7070706 -2.084481 -1.1946133 0.7650604 -0.5675228 -2.1821308 -1.2937653 -1.1483549 1.9865302 -8.974286 -7.621876 -1.0249308 -0.88412875 -5.2809825 8.710321 1.1416988 -6.2739453 0.20993346 7.5713706 11.9998 2.3056417 0.24983038 -5.0303683 5.12141 7.156775 -5.0972843 1.2411414 -10.461649 -1.0524518 -7.156171 -8.348072 0.37281126 -4.579142 -3.3780165 -1.4398462 8.752939 5.0119815 3.8398206 0.3230431 -0.48199296 6.0747304 14.442178 10.731211 -4.196903 3.4587953 3.0925636 -3.8371074 -3.3605914 -7.39525 -7.404757 -4.8874044 7.0222044 7.2144465 -4.593042 6.703207 1.3397179 3.9437597 -1.1641973 9.805219 -1.6488057 9.204444 -2.629635 4.149341 -11.444271 0.86794376 3.7672381 6.139327 7.6334963	Cefsulodin is a pyridinium-substituted semi-synthetic, broad-spectrum, cephalosporin antibiotic. It has a role as an antibacterial drug. It is a cephalosporin, a primary carboxamide and an organosulfonic acid.
23682809	9.085308 5.99 0.6479664 -6.570085 -12.096393 -10.293787 -6.9797654 -1.113488 -1.0067346 12.641399 17.744368 -7.126376 3.9538884 12.617575 5.1412416 -5.132763 18.10717 -1.9809145 -16.828535 6.403496 -3.6384163 -14.702899 -6.800554 -5.893448 -13.93219 -0.2876988 6.0098658 24.78723 -4.1073008 -9.639128 0.23541243 -0.09227787 -1.6354654 10.220497 17.713829 5.0331354 2.0723176 3.785417 -1.3413911 3.0958104 -1.1155404 5.4736466 10.4565115 -7.4888988 -2.3306298 -0.110492885 2.8778431 -2.5581913 -2.6831741 3.8613837 12.46827 -4.0764756 5.735737 4.6993537 3.610043 10.08469 -2.8687634 5.429974 -1.5150009 -4.444514 9.423064 -7.7813087 -2.7949805 15.844692 -6.2600927 -0.7873925 7.1538796 4.2720265 7.032359 -7.1425285 0.11374304 5.5701504 -15.757588 -0.9571731 0.7429893 -3.9536035 -11.516263 12.796712 6.74658 8.252676 -7.426914 -2.5588489 -1.5587223 12.747834 4.2359753 -7.447174 -2.1470592 -5.759843 14.247836 -4.1444902 2.5709598 -2.0290518 -0.16404907 6.2053294 -2.8385417 7.121934 2.9914567 4.2474265 -4.905554 -2.8520854 5.644387 -11.788162 -7.053328 -1.6793021 2.0323174 6.6780696 -9.317388 -9.637945 0.13924392 11.943328 -9.658702 1.3545164 -7.8548875 -6.783894 7.1644907 -5.296343 -3.0846703 3.4642732 7.4695787 12.095699 7.0559497 0.9515959 3.68197 -2.9228232 10.0825405 -19.07242 15.105811 9.212243 -4.868089 12.000502 3.513299 -0.84221876 -15.214745 5.414576 10.996202 2.1750493 2.550301 3.9104314 17.770985 12.07517 -7.413815 -1.5880167 0.11784524 8.720445 8.317713 -20.391054 -9.667427 8.076758 -4.930226 -2.3988743 -7.9204555 -2.568917 -14.016071 6.42899 7.8765473 -2.9706223 1.5742158 7.907803 13.143686 -7.7100425 -11.014129 8.198794 -3.2991836 -8.36331 -7.5860057 0.2825871 13.012969 11.841895 -11.613548 -3.2293313 2.7909532 16.56979 -0.8301834 5.3459663 -4.6513195 -4.3040123 6.717976 12.990933 -3.8369317 -0.8484842 1.725915 0.8096891 -13.971141 0.54713017 2.8956132 -1.527498 -11.752998 2.972512 1.058928 2.7868903 9.008214 9.574995 8.187977 -7.627495 8.229873 5.783544 14.173384 -4.746792 4.385719 5.184591 2.0815477 2.275173 5.1297855 9.621601 -0.3307461 2.8045912 6.806184 -2.7058074 8.283368 2.6688843 0.6024017 0.78420055 -2.1863344 -7.538123 6.612501 2.027805 -0.625099 -5.299925 4.304657 5.785402 6.5507 -0.20266767 -8.462013 2.2530837 -6.157239 -4.0151877 -3.1856005 5.444184 0.93292254 8.848191 2.4040923 6.285981 2.3074415 -5.040368 2.5571241 -0.22845241 2.7247255 -4.9644256 -7.3141575 -14.4121275 -4.104424 2.6327944 -4.0220532 -2.68193 -3.4059603 2.1093206 -3.000025 5.6014423 -7.3017287 -1.4684808 3.7043092 6.080667 -1.4935894 2.1405683 -1.0481989 3.7274806 6.250197 -4.4239693 2.066686 -0.48119432 -5.496614 -1.0779395 -7.620978 -2.6375241 -6.421265 0.49166155 6.569679 1.9382323 8.873526 -4.1460795 -0.57319844 -5.2963004 0.10293316 14.2207 4.5672193 1.1348288 -1.7644627 5.016573 -0.68321794 -4.9879413 -18.276232 2.9730783 -6.605751 1.9598283 2.8521795 -3.9604726 -8.802446 -1.1813376 12.827545 8.50943 11.550603 0.7195611 14.91808 -0.7581898 -6.8483434 -16.179033 -0.8006365 0.86883724 5.977805 7.284436	Sodium globostellatate C is an organic sodium salt that is the monosodium salt of globostellatic acid C. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate C(1-).
13783089	6.0151496 7.3151865 -0.9793476 -1.9755433 -4.0528 -12.647439 -3.5296443 -1.4042318 7.414625 7.782881 5.0400467 -6.1681085 -5.785356 11.824385 2.4795384 0.6053618 12.583097 -4.670622 -15.710975 10.810217 -7.8349524 -11.75517 -11.227312 -2.1685433 -11.1057205 2.3366 0.8109421 15.219089 0.19880188 -5.987375 1.5472223 3.4323132 0.86498374 9.023866 16.634981 -0.34394342 -3.0573037 7.211199 -2.626998 0.40829557 -10.6588 4.4779134 9.8376 -0.051477045 -1.2060246 -2.136338 2.8316433 -0.0369689 -3.8433547 12.372951 7.2900314 -5.3198795 7.4237013 -1.286152 7.589991 7.812476 -1.8122771 9.477254 -3.4014714 0.54069406 7.505192 -7.6561575 -3.1999478 11.300252 -7.030443 -1.5845886 3.0242643 6.3740406 2.5826616 -6.2382455 -4.667201 4.1881356 -7.0001683 0.3271408 4.955694 -9.288038 -8.473086 13.665341 3.9386642 6.362252 -6.7285275 -6.273677 -2.4088404 8.922264 4.562437 -8.438013 6.09383 -2.7275708 13.118586 -6.853652 4.595291 -2.7165012 -5.3666244 4.5342393 -3.8314457 2.7905893 0.39570013 1.3432817 -3.6279407 -3.7530313 3.320856 -10.593385 -12.88298 0.6349044 10.266572 6.0439477 -8.822329 -8.714035 -6.4896793 9.134505 -10.955038 4.7455225 8.91295 -0.79268706 12.091663 -9.613883 -1.3555255 1.6871173 9.016356 9.242827 5.7438436 3.838028 -8.247564 -5.9070573 10.121923 -17.005306 15.33089 6.216128 -9.632896 10.51813 2.6436014 2.9958982 -13.04203 8.21689 16.095854 4.5817776 8.718397 2.895429 12.003207 12.2136345 -8.349976 0.10093114 2.5798917 5.7332196 7.9198585 -5.080525 -9.483017 11.512988 -7.7033367 1.4475012 0.6683334 0.075291835 -7.224547 1.7122495 4.2018275 0.72271794 12.543916 5.6876817 11.854462 -5.3613915 -14.108345 1.4897093 -10.41127 -2.6252863 -9.2568865 -4.3647623 20.025988 4.7737284 -8.064538 -3.78614 2.0045407 6.052672 4.4700727 0.31603608 -3.6676211 -1.4273983 3.662655 11.436805 -3.1245885 4.1386166 -6.3700414 6.5936503 -11.186836 0.12566173 5.1761274 -1.695993 0.5738387 -4.5657907 3.1925426 1.4230353 10.157026 7.7288704 6.9607263 -3.0743098 2.0024366 5.0846148 7.0266614 0.57067335 2.1785626 3.609036 3.879042 0.87086725 7.6611 11.720163 7.0625196 6.7290998 2.2999816 0.6798536 0.7091934 9.37663 0.8604004 -2.406034 -8.057293 -5.9718657 1.9191206 5.8091345 0.5689604 -5.8292913 -0.73748505 -0.57629865 4.087819 -7.5843563 -4.4802203 3.6104958 0.67558265 -11.34151 -6.541727 1.3557197 2.0746102 6.1698003 -0.8337056 -0.25500864 6.273024 0.894974 -0.15340692 4.822287 7.6720653 1.2041639 -5.0130534 -9.249988 -7.371657 -4.2846375 -5.472311 2.5123134 -3.3286352 -0.97143364 1.1183764 3.2257586 -3.220359 -6.612199 4.240422 1.9611089 -4.727835 4.1997824 2.2542608 11.522345 6.211144 -10.409894 -0.23481274 3.2509134 -9.429524 0.36195928 -3.468515 0.59916097 -6.26674 -6.7370763 3.5108619 -1.7895458 8.984855 -0.4757707 -1.6829951 -0.7280117 -2.811855 7.0694413 13.260297 3.9214122 -2.8130248 -6.008781 -1.0180203 -5.077473 -8.1405 -6.985345 2.1887136 0.90113556 2.7581713 -11.463258 -13.136899 -3.5136635 13.921905 4.8438315 2.982793 -6.0372014 17.895248 -0.3554736 -1.8714159 -15.051959 0.82521766 -5.8820257 4.658964 6.2235065	Etiocholanolone 3-glucuronide is a steroid glucosiduronic acid having etiocholanolone as the steroid component. It has a role as a human blood serum metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a steroid glucosiduronic acid and a 17-oxo steroid. It is a conjugate acid of an etiocholanolone 3-glucuronide(1-).
15663323	-0.7275494 4.5351 -0.29370528 -0.75430924 1.2426798 -4.8687162 -4.4822097 1.9517605 -2.457061 2.0693028 4.1769905 -2.54999 2.010388 4.395816 3.6670823 -1.5050443 1.572951 1.6118913 -5.6571655 3.2521303 -3.3849027 -1.7881947 -0.3279119 -3.840136 -1.2098575 -0.9216385 -0.60261136 4.309799 -2.176208 -1.8919415 -3.0504239 -1.8271569 2.4376495 0.075678095 1.2216529 3.0994415 1.1933072 3.3168385 -0.62976027 1.1849414 -0.84768486 -1.2895559 0.6248517 -1.4761773 -1.0351843 -0.018798202 5.170917 -1.63957 -1.574114 0.88027775 4.17926 -0.26826778 3.5779214 2.875046 -0.5251334 -2.609328 -2.1801765 -3.400866 -4.2182727 -0.25467068 -0.5614735 0.131909 -0.48990992 0.007923526 -0.30673137 2.1210535 -1.3228033 0.41795823 -0.21718034 0.17125928 0.19784503 1.2901039 -0.7176297 -0.12688984 -1.1562223 -1.121083 -2.5547454 2.6786282 4.557697 3.791507 1.7108461 -1.5514132 -0.39618596 0.53406703 -1.8716214 -0.9399432 1.6950555 -0.96450317 3.0899189 0.48179597 -0.34217814 -1.2490727 0.2759335 -0.01600312 -0.38603252 1.0531353 -0.2561615 -0.77155626 -5.024764 -0.34486035 -1.7976662 -0.9703042 -4.2559643 -2.6360807 1.9086896 -0.22891055 2.329922 -3.5173666 2.3586304 0.48407888 -1.25352 -3.5826037 -2.617752 -0.6032611 3.836852 -3.0978656 1.2335478 -0.06081655 1.220981 5.00396 3.155316 -0.9806417 -3.6312473 -1.1989677 5.8312397 -4.6322355 2.3538795 3.4515476 0.7822667 2.1735008 3.529826 -2.5802639 -4.9613924 1.4746094 3.90714 2.620543 -0.49607992 -6.6828003 2.2172265 4.724524 -1.9056683 0.08494982 0.42914003 4.017559 7.128516 -3.997011 0.13680045 1.9531857 -4.3610983 2.1537707 4.6033177 -1.7852094 -8.81227 -0.35630527 -0.25681996 -0.030022513 3.1853924 0.002977796 1.3329245 -3.9238544 -1.4434185 1.7216041 -2.233519 -2.763191 3.9363935 -3.3089492 4.2908382 2.8890257 -2.0191617 -2.4102395 -1.1759568 0.41956663 3.720029 -2.5484736 3.2754834 -1.7485819 3.5889525 0.7890486 -2.4681456 -0.8165847 5.869443 -0.93332225 -3.0123684 -2.3210032 3.4028816 -0.76489717 -5.56072 2.604661 -0.8390619 0.09703294 5.7251215 1.3206556 -1.072806 -1.2570251 -5.6295905 0.67413956 3.5963016 -1.1602695 -1.384456 -1.0959059 0.259095 -7.3781314 3.418307 1.0168728 -0.1815451 0.120658174 1.3255404 -1.6177806 4.411878 2.9772165 -2.450898 6.185224 0.76793826 -0.37045747 4.467784 -1.2586008 -1.5116512 1.2049023 -0.871374 -2.5155005 1.2150534 -3.2422256 -3.0009904 -2.0417447 -5.3586707 -0.3354175 4.5733066 -3.6320224 2.469211 -3.096376 0.41086763 4.263301 2.5704281 -0.12974225 -0.8078926 -1.0163571 -1.4507607 0.16606578 1.2408859 -0.09894999 2.1335568 -4.601741 -2.9056857 -0.79544187 0.441087 -1.3709054 2.4249375 1.15995 -2.6855483 4.18067 0.71342754 4.647351 2.6413138 -1.0483166 -4.3976464 -1.6164998 3.6256855 -5.9822755 1.0162997 -4.858717 0.51088333 -2.1973403 -3.5142808 1.3308182 -4.484357 -0.7796338 0.22589001 1.5040535 1.538208 2.3118021 1.7327541 -0.17058352 2.1247635 7.119376 7.170503 -2.0657701 4.659583 2.59164 0.30191123 -2.1607757 -4.040601 -4.323617 -5.4735446 3.7901266 3.0609198 -3.2259665 2.5047946 -0.26954144 3.5075157 -0.23253791 3.4994097 2.5578938 3.7504134 -2.350927 3.3596542 0.21338487 0.39154202 0.6918544 2.264578 1.7992115	1-aci-nitro-2-(1H-indol-3-yl)ethane is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of 3-(2-nitroethyl)indole. It is an aci-nitro compound and a member of indoles.
94180	0.53127056 2.2203152 -0.20178363 -2.3423862 -0.1369608 -3.1276271 -0.4957162 2.3731995 -2.2436347 1.3633708 2.0701597 -4.6059227 0.5958657 -0.87654656 -0.95975643 -1.4123986 -0.40986207 0.6332884 -4.7922497 1.0010936 -3.1673708 -3.328586 -0.060780406 -5.025349 -1.4081299 1.9779159 0.9046858 2.4990437 -2.388826 -2.8630836 0.10811533 -2.1161878 -0.09164794 3.1486182 2.3580527 3.0754945 -1.5495634 4.2230754 -0.71119136 3.945251 -1.4962803 -2.0949476 -0.21300153 -1.0613635 -3.9345772 0.56523275 -0.6855944 1.3430423 -0.52118176 3.2165484 2.6522508 1.7324002 1.4847234 2.6605744 2.0971684 -1.2297139 1.063733 0.0046426356 0.34035036 -1.322674 -0.8630909 -4.518034 1.9217223 5.082759 0.8367232 1.2047484 1.0585927 -0.58587956 0.6711092 -0.06409276 0.7661357 0.3945575 -2.5201707 1.4462705 -1.1848989 -0.28599325 -0.9501904 1.8928549 0.5995138 0.9944065 -2.9678884 -1.215652 0.27142972 2.7858126 1.2233214 -1.8718538 0.7890178 1.651458 4.798144 -1.2024741 0.9699447 1.2129892 1.0558752 0.45545864 0.50568974 1.0786974 0.33015573 -0.40812778 0.37998307 1.8314502 2.0969276 1.4855675 -2.5318332 -1.6833199 -2.1493578 1.3154303 -1.2751493 1.7043602 0.13260567 2.9125123 -2.0341437 0.17054448 -2.8852026 -0.52846193 0.17625353 -0.86532855 -0.21494524 2.4924133 2.538138 3.617059 3.3129027 1.7963791 -2.9475641 -0.96519095 0.810415 -3.8868704 3.3367274 4.7283688 -0.57946324 1.3756626 4.5693197 -0.72255456 -2.968904 2.089127 3.564711 -0.33651328 0.57239085 0.82093775 6.640297 -0.2604787 -2.5041914 0.4729769 -0.24286073 2.676592 4.954234 -6.192338 -1.9571484 2.998624 -2.1192327 1.3464417 0.44949538 -0.46501076 -3.849107 1.5919093 -0.5619203 1.0118423 3.7286308 3.599556 4.783053 -0.15975454 -4.1851034 1.0072926 -1.7173673 -2.8813999 2.0438812 -0.5554626 4.180143 2.7156436 -2.3524733 1.9220957 0.9937594 4.700148 0.23104565 0.5477453 -1.2752664 -0.31826413 6.303409 3.6984296 -4.759757 -5.837806 1.151503 -0.5544745 -3.5440443 1.4127662 3.4916809 1.8334405 -1.4687032 0.043054968 2.439109 3.19503 1.8049194 5.0262737 -0.18975815 -1.1507844 -0.036354072 0.7015128 1.0212644 2.3389587 1.2249354 -0.26442492 -2.4012895 0.156569 1.1595944 1.6580364 0.15497218 -2.0721369 0.58533275 0.28225783 1.2512206 1.5111761 -0.14362283 -0.3403991 1.3592293 -2.3095179 1.1023884 0.13330714 -3.5886781 -1.3801115 3.4730895 -1.6727853 -1.7506655 2.5046136 -2.1561618 2.6480854 -6.7730746 0.5169878 -2.5474815 1.4472406 -2.6886911 2.6586916 0.58811253 1.4326527 -2.0265355 -1.672121 0.9321622 -0.20166758 3.2686386 -0.056587674 -2.2529056 -0.44083557 -0.7176379 -0.29682267 1.2438432 -0.11992398 1.9851714 -0.09284566 0.3378514 -1.2144126 -2.3811677 1.7529066 2.9665518 0.50313115 -1.0769054 1.9597483 -0.19083285 -1.2375214 2.6675096 -2.4316561 -1.6445093 -0.5405397 0.7323082 -2.4737103 -0.90131676 -1.7814955 1.3849254 0.7309138 1.6635473 -1.9825644 3.3633425 -1.8626153 -0.559679 -1.454122 0.17175624 1.4443257 1.8777814 2.961647 -1.680148 -1.3530602 1.7965457 -1.3467832 -2.6970558 -0.117910266 -0.2843191 0.29309165 4.1298246 0.589022 0.45022807 -0.5230375 2.7048004 1.8853403 3.953249 -0.121809125 3.3551323 -1.8252535 -0.025394082 -4.1475773 1.0272923 -0.4933416 2.4251726 1.9746553	2-hydroxyoctanoic acid is a hydroxy fatty acid that is caprylic (octanoic) acid substituted by a hydroxy group at position 2. It derives from an octanoic acid. It is a conjugate acid of a 2-hydroxyoctanoate.
471583	-1.0877286 3.4112568 -1.3229046 -4.6146226 -0.8652267 -7.39798 0.98050153 2.9662871 -2.3478706 0.3836023 1.185217 -5.868475 -0.31296766 -2.3016508 -1.6958416 -2.5889275 0.10712904 -0.89135826 -7.086984 4.4380994 -4.4583426 -5.510325 -0.9451331 -5.156934 -1.8253932 0.73026127 2.5447164 2.2620072 -2.890429 -5.724167 -0.5723201 -2.4462671 1.382054 5.3202767 1.7976947 4.4468226 -1.3722655 4.7646904 1.2164049 7.246328 -3.3434887 2.198845 -1.1936249 -0.13904116 -7.229529 0.6995395 -0.19958575 1.9888247 -2.3070848 4.517568 3.7826762 2.7368112 0.29489002 3.6301627 3.1205041 0.3514767 1.9483281 1.1374068 0.44889596 -2.4954665 0.6464067 -4.048917 5.273088 4.198595 -5.6795855 3.3916783 4.090246 2.5675838 0.5378508 1.1758142 2.3015199 4.1097827 -4.8765783 0.3259846 -2.7585843 -1.3662412 -3.2902951 -0.04473859 0.55308056 4.487622 -5.766846 -4.7137933 -2.028744 4.4338975 4.106473 -4.2088747 -1.8245385 3.9252553 2.8725224 0.4414904 -1.1965415 0.61844766 -0.8562989 4.6079383 -0.64753866 1.4285443 0.76011455 -2.1570215 -3.2258852 -0.07321773 2.2379317 0.53336334 -3.365735 -4.319351 -1.2160914 -2.3462453 -3.259377 0.72650725 -1.4003186 2.8355854 -3.3198133 -2.3094854 -4.487069 0.40670744 0.119507104 -1.7013955 2.5458393 4.4176507 1.3230076 3.913178 0.922674 -0.27430716 -4.350156 -2.156919 1.5384804 -2.98819 6.5876846 6.9410896 -2.2681665 0.3619042 5.802875 1.3426561 -4.2296033 3.8642068 4.936681 -1.1857381 -1.9794384 -0.18200773 10.695473 -0.27162448 -1.1336657 -1.2777541 0.3452509 4.29643 7.7286835 -7.662416 -2.6481247 4.082629 -3.0575175 1.0518825 2.1284704 -1.3340602 -4.6425886 1.5255686 -0.13288996 1.9689509 6.934874 3.6387062 5.331623 -1.7374785 -7.517084 0.46080816 -1.6545932 -3.7463164 0.40269506 -6.0940657 9.737656 2.8259478 -3.0242076 0.5506827 -0.80719346 3.358877 3.7899418 1.2444828 -0.45892084 -0.48895168 9.844275 5.957993 -5.620869 -7.0829716 4.0304823 -3.513482 -5.5467863 2.0250192 4.714159 3.1006231 -3.6681015 0.045817554 3.6341572 3.515838 7.147093 5.212352 3.0558894 -3.1268497 -2.2432327 1.7962539 3.7820072 2.309667 1.8936095 -2.5943785 -5.998677 -1.7946436 1.0917629 3.8401763 -1.0120988 -1.4046615 4.182494 1.6365494 4.313479 3.6311536 2.0388503 1.394161 0.7498346 -1.0300168 4.0863333 0.4856108 -5.691759 -1.6741691 4.5533514 0.25497356 -1.1789354 4.3262687 -4.0350056 4.564173 -7.1686697 0.7834063 -3.040567 3.7817051 -4.9114046 3.3100944 0.98897016 2.7136178 -5.2192073 -2.2144158 1.1922667 1.8941907 3.6674848 0.0044595897 -2.633799 -0.8464825 2.1395283 0.6964063 -1.0616959 0.03328553 1.9594381 -4.3984137 -0.9418751 -0.7505932 -4.155647 -0.053582743 6.4891624 2.4630249 -2.6977115 2.4662592 -2.5099885 0.3275076 6.3425837 -3.2584653 1.4628807 -0.44376984 0.8218888 -5.891732 -0.109941855 -0.8134215 0.37975508 1.0755025 3.7584734 0.9018698 3.84051 -3.3099353 -2.2913086 1.3573298 3.732375 4.39989 4.466166 -0.26707122 -2.566413 -1.3190316 -2.9134257 -1.876939 -5.0142393 0.5669057 2.1270623 0.929067 4.051551 -1.4115895 1.6131333 0.8539744 2.835934 -2.0171025 8.240671 -3.2360973 4.033039 -3.525279 -1.7788215 -5.8021846 0.5461116 -0.40572336 5.31603 3.1599653	Asp-Asp is a dipeptide formed from two L-aspartic acid units. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-aspartic acid.
52928941	6.446698 13.758423 4.280785 -12.084222 1.3197505 -11.3795395 -6.9633727 9.732202 -10.110011 9.716327 15.795507 -12.590042 5.401896 -2.669128 -1.2824689 -7.4736395 3.4922807 12.547741 -20.554554 1.8029325 -7.5740247 -5.4323187 -0.39697593 -20.885128 -8.286957 11.455393 0.97981745 19.133265 -11.241922 -11.218514 0.9526892 -8.715481 -3.8294427 10.303858 18.715454 11.635425 -5.5623455 23.578617 -2.693774 10.568036 -2.845037 -14.729121 -3.5531135 -7.3452787 -19.700132 2.256789 -2.0772383 5.730426 -3.4652977 9.961228 16.06999 7.967258 12.546421 10.968019 9.528806 -13.690352 0.3303864 -1.7361902 -1.4132657 -8.114189 -1.7268001 -19.765896 1.8605222 25.533882 8.679828 2.7164695 0.9421648 -3.1194053 11.315242 -6.6718764 1.9368082 -1.1024526 -11.768822 10.054802 -3.4835088 3.4604244 -6.405321 14.312444 5.342824 4.5383315 -10.673137 -1.7923974 1.4080964 14.361145 2.7084253 -0.44234413 6.214623 5.54054 23.483606 -14.544037 4.2641463 9.126109 13.88469 -3.5323699 -1.9477228 -2.1566947 6.070124 -1.2129354 11.045678 10.769331 11.093813 7.846666 -11.227067 -2.5148365 -17.42806 8.280371 2.872321 0.06360233 8.195622 17.53426 -9.382221 6.0522103 -18.022211 -4.367576 1.4466058 1.7969403 -8.240277 8.222192 12.492451 16.653492 24.060274 4.609941 -8.404738 -0.28556168 11.490328 -31.77551 16.99183 24.080397 -1.0958767 17.36385 21.257706 -12.240428 -9.369874 9.334571 17.499474 -5.9326453 8.998071 4.633507 25.602816 4.9758043 -10.405797 1.3864279 0.7660359 8.88083 21.071451 -30.615416 -8.276552 21.91974 -18.070621 1.9784682 5.0020666 -0.21231215 -17.510117 4.4940147 -8.084813 7.3152633 10.147661 20.907942 30.327938 -5.0169644 -21.862823 6.5971546 -10.79928 -12.832535 15.161651 0.28073788 12.222776 18.0848 -11.282369 12.921637 8.777325 16.802923 -1.2046158 3.2743244 -4.5133996 -0.45515156 26.929312 8.569819 -18.245907 -18.609741 1.4800118 3.2299957 -9.170645 2.0211847 14.41046 8.11033 -3.4507005 -0.07660187 9.260053 14.019589 3.743607 25.574076 -1.0230534 -3.0861032 1.041834 5.178342 7.532386 11.258049 7.4914365 3.915228 -11.9056635 -0.675601 8.203564 5.8515906 5.596257 -10.711477 1.6491697 -1.369549 3.0599484 2.7706838 -8.467277 0.51393616 10.069214 -17.742208 2.0900617 -3.1822114 -7.964829 -5.174076 19.458216 -6.379177 -8.439543 13.64507 -11.350462 10.504554 -33.42996 4.9445295 -12.077795 0.7343369 -11.300163 11.150495 5.1736536 5.5228925 -8.317045 -10.041105 2.576853 1.0918808 23.28646 -3.1464624 -11.485867 -3.9223156 -2.749093 -3.259116 5.5598745 -5.4546275 5.429045 6.459763 0.72661126 -3.346257 -6.184705 17.663076 13.1778145 -1.2234094 -2.4116142 2.1388462 5.2311015 -6.110036 13.622788 -14.26406 -13.14146 -7.465701 5.002673 -10.842009 -2.6583471 -8.135478 11.12291 -0.072420016 4.604502 -10.424345 14.23682 -7.6929364 -9.522394 -5.204913 3.53536 2.254423 2.6204433 25.411161 -6.8466167 -8.763603 14.162458 -7.544212 -8.863308 1.4812174 -8.2867985 -2.4099817 15.895798 8.993189 4.3509836 -7.665185 12.584134 11.064756 14.210108 2.7617364 11.792462 -2.306089 8.701972 -9.828404 7.3672748 1.3618696 6.2929378 9.286837	1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as linoleoyl and oleoyl respectively. It derives from an oleic acid and a linoleic acid. It is a conjugate acid of a 1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
12235230	0.97800004 4.241672 0.6792299 -6.004771 0.41183725 -5.5731635 -2.41018 5.4413686 -4.6363435 2.6565835 3.7606325 -9.710284 0.03837961 -1.3356152 -1.6852698 -3.6517923 -1.6160423 2.3277144 -8.652102 0.6938074 -6.0695567 -4.8693085 -0.622625 -11.364473 -2.0462387 6.7427316 1.2532097 6.411112 -5.287896 -6.7724533 0.32694203 -4.4625454 -0.5593835 6.6101465 5.519901 5.877742 -4.4406443 11.2665415 -3.1649446 6.9506097 -3.4297204 -6.3441434 -0.48936498 -2.1171978 -9.220783 0.70155895 -2.1827018 3.672727 -1.061239 6.950344 5.8022485 2.857005 4.624539 5.849663 4.274246 -4.6101913 2.9471033 -0.41656464 0.21168455 -3.0121841 -1.2863269 -10.276289 3.2423604 10.956231 3.3835297 0.47416967 0.7378164 -0.993265 1.2599678 -0.9310632 0.9012294 0.51650953 -4.559754 4.6312666 -2.704253 0.046610907 -1.2903901 4.6012874 1.312269 1.2743759 -6.1463566 -3.109937 0.75744957 5.870139 2.692498 -2.7485578 3.496569 3.6067092 10.222052 -3.6917562 1.5021472 3.5525663 4.0119395 -0.18457508 2.1272361 1.4356704 0.38591546 -0.21553762 2.3835156 5.1343617 4.4753513 3.6206894 -5.3180876 -2.789969 -5.6920104 3.0132723 -1.0893373 3.4151502 1.8585982 7.119063 -4.063295 2.78855 -7.3331075 -1.8105266 1.3124406 -1.9738861 -1.2823555 4.0596704 5.0097847 8.502104 8.265005 4.42783 -7.055034 -0.41390127 1.8663714 -9.296443 6.043763 9.72267 -0.94965386 3.8599021 9.460338 -3.6254973 -4.201169 3.3986242 6.370976 -2.84237 2.152361 2.5187 13.565175 -1.3349683 -5.9749174 0.57747734 0.6047478 5.3246737 9.457256 -12.875161 -4.0844455 7.5891643 -5.840668 2.236257 1.875834 -0.6200893 -8.073279 3.3253696 -2.9159188 2.436945 6.197346 8.828077 12.185779 -0.6433623 -8.955986 1.7401135 -4.411209 -6.5257764 5.233574 0.5647285 6.9726005 6.053008 -3.53407 6.497927 2.8013134 8.528547 -0.24908206 0.16036335 -2.983636 -0.16271873 12.406722 6.6375217 -10.163265 -12.070524 0.9215776 -0.33368146 -5.8027706 2.822476 7.111872 3.7247028 -1.8382423 0.48648775 5.319153 8.04631 3.0998068 10.517439 -2.5340328 -1.6505564 -0.044128437 2.0547254 1.5235122 5.948108 3.534753 0.13180202 -5.3194466 0.6436584 3.3811097 3.4677289 2.0792744 -6.243756 0.118784204 0.3900078 1.0868683 1.1656785 -0.8796104 -0.43718067 3.6099703 -6.413965 0.98229146 -0.07769572 -6.797211 -1.6650482 7.8214498 -3.8777478 -3.0926638 4.4521313 -3.8711317 4.9077024 -14.922327 1.4051497 -4.5635324 2.0536497 -6.5179114 6.6846585 0.21579993 1.3868556 -5.157491 -3.393211 2.167099 -0.92065656 8.89767 0.6709425 -4.6381736 -0.06490622 -1.0837272 -2.504693 2.2039237 -1.797804 4.8817925 1.9266121 0.92867184 -2.646101 -4.1628466 5.055535 6.57315 -0.24405521 -1.3820301 3.930702 0.62103105 -2.8130128 5.757242 -5.5077214 -5.8014956 -2.6274374 2.2662487 -5.3615828 -0.87146086 -2.9870586 3.7277393 1.4364885 1.7552724 -5.3750854 7.0330844 -3.7254016 -2.6643722 -3.0295997 0.12532133 1.8521899 2.951291 9.02779 -3.9704094 -3.8844793 4.623712 -2.9638433 -5.195687 0.28209424 -0.48151234 -1.680472 8.433651 2.2740555 -0.046649307 -0.17367227 6.9063263 4.1800194 7.521807 1.0970787 6.860806 -2.8401942 1.081612 -8.443671 3.2204297 -0.22198915 4.4387355 5.395264	(S,S)-9,10-dihydroxyoctadecanoic acid is a 9,10-dihydroxyoctadecanoic acid diastereoisomer in which both stereocentres have S configuration. It is a conjugate acid of a (S,S)-9,10-dihydroxyoctadecanoate.
145944448	5.5288286 7.4073663 -5.075484 0.26042625 -4.0611553 -1.8789184 -5.7966056 -1.0813347 -0.8922686 4.205559 2.1074986 -1.1125003 0.80686444 10.957166 0.3123719 1.899503 9.178111 1.7027574 -4.38129 8.899888 -7.0211725 -4.681088 -5.9287634 -3.491803 -4.002514 2.0100102 -1.278702 9.553677 1.4583076 -0.6649556 0.32404795 -0.5426147 3.5848718 5.5740366 7.843251 -0.6915983 1.8887156 1.6020547 -2.8808033 -0.28106612 -5.1303544 0.9921155 7.5596585 -0.51810277 2.2426445 -3.1700258 4.440552 -4.983901 -3.2692533 2.5735655 5.1975927 -3.8102832 2.478267 0.07211498 0.61235917 5.166211 -0.4657234 0.16624168 -3.8445282 1.7991744 -0.01179558 -1.3377478 -4.903427 5.008212 0.103116035 -0.5459783 -0.78262144 6.528337 0.3147338 -3.3725326 -0.6759935 5.624807 -0.06977685 -4.9595666 4.0522738 -5.1639066 -3.420432 9.5633545 7.248328 4.97764 -2.923026 -4.1753025 1.4845037 5.658493 2.698087 -5.0856986 1.3970435 -4.3765984 12.751192 -8.353647 2.2416737 -1.5837717 -3.3666573 1.4673024 -4.5859656 4.246709 -3.623662 -1.6642472 -3.9610634 -2.845452 2.880272 -10.520089 -7.4275146 -2.320266 9.23552 -0.24640477 -3.091949 -4.4744277 -5.7339153 5.9777927 -3.3450441 -0.7596828 2.1650856 0.58555275 6.774163 -6.0420213 0.73787826 -0.9463934 5.951213 4.6737294 2.532226 0.5793823 -5.0654893 -4.8156886 8.268768 -8.820971 8.82992 3.4565349 -2.2245402 5.5289207 5.687647 2.108488 -9.912315 2.9748347 11.1985 5.16146 5.737691 2.2549148 4.1385627 8.131344 -1.663774 -0.9769176 0.034919865 6.5871406 0.58900774 -0.34744716 -3.768321 5.1214514 -2.233449 1.8892138 -0.26014173 -1.2677921 -7.0784783 -0.6093542 -1.6863983 -3.456611 7.8881474 0.7604945 0.42194563 -5.064479 -5.767101 1.4053726 -7.7633777 -1.1389732 -4.151199 -6.1305537 6.2471714 1.4126267 -3.2580795 -2.1421425 -4.1110225 0.32534337 3.5803716 -0.33696553 -0.25382367 -1.4639008 -2.834626 4.491598 0.6843014 6.534578 2.8393948 1.7898439 -5.092681 -0.842603 4.556984 -5.0063553 -2.5257301 2.3709626 0.2781309 2.1135304 5.1202316 4.0231557 3.931371 -1.7650217 -3.3759189 2.1982808 5.0437603 -1.1357763 0.30000606 2.5860527 4.4330144 -4.745145 4.9563613 4.248364 3.8243902 4.60461 1.2085371 -1.3438063 -1.2190167 5.304466 1.8014812 2.6038718 1.4269179 -0.6396341 4.407756 2.4574018 -0.23849641 -4.1355085 -3.69571 -0.66191626 5.603868 -5.6140876 -2.5208278 0.7472087 -3.295945 -5.214542 0.31568027 -3.2697277 -2.1861422 -3.11466 0.4978015 0.26288062 7.033441 -2.0059938 0.8323842 2.0768204 1.2863798 2.3545485 0.9390552 -3.281416 -2.969687 -8.868635 -7.0244846 2.0402272 -3.6242073 -2.7021866 3.3071842 4.0346613 -1.4696985 -3.993731 2.215438 4.3807416 1.8782192 2.222486 -1.0327435 2.6430357 8.133648 -7.202595 2.665157 -0.82180625 -7.614995 0.46074444 -5.7445717 -0.7609248 -11.308242 -5.694329 0.30046168 -1.8240495 4.002185 3.3682082 0.08960404 0.74270535 -2.1858072 7.2255197 5.129852 -5.107741 1.7065876 -1.2046237 -3.7583363 -5.8800006 -10.194194 -4.5769706 -3.57526 3.5668926 3.0045426 -8.750212 -6.3312073 -0.35580328 5.7393584 2.8681138 -2.2545485 -4.002562 8.9974575 0.7348949 -0.69532615 -7.616184 5.1735907 -5.0020347 -1.225573 5.092419	(1S,7R,8R,14S)-6,9-dioxo-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-dien-15-ium is a secondary ammonium ion resulting from the protonation of one of the amino groups of (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione. This is compound 7 of pmid:27690412. It derives from a herquline A(1+). It is a conjugate acid of a (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione.
53262848	7.79686 7.1735005 -2.8628793 -4.9673905 -5.07964 -1.0882543 -6.2661657 3.074145 0.7874666 12.306372 7.9368687 -10.160175 -0.96516275 13.44185 2.4664645 -2.1108637 17.206814 -3.5321507 -10.961135 3.1305187 -4.0112743 -13.468568 -9.668775 -3.1386104 -10.01535 4.7195787 1.0862939 19.798857 -1.3737395 -8.485077 0.8911387 0.5902748 -3.5397103 7.5129867 12.71333 -1.3237777 -3.4004695 8.089415 -5.04886 0.4084198 -5.535527 2.6670132 14.652134 -6.0939727 -5.401933 -4.402665 0.36585936 -0.9796086 -0.8576634 7.526666 7.7006 -6.454538 7.377458 2.7534645 5.8870144 8.979573 0.26291844 6.5918803 -1.1745405 -0.18196958 8.504816 -8.821092 -4.032834 15.6359215 -2.5161843 -2.614024 3.4799075 5.1664352 5.5844936 -3.9080565 -3.7972608 3.3494194 -11.375188 -1.2562779 4.4120603 -5.2696586 -4.087459 10.650749 5.8945518 5.488073 -6.206139 -1.9452255 -0.97348285 10.268451 3.724916 -3.8713813 6.017215 -4.135658 15.161586 -6.787396 2.3544745 3.324199 -0.4520527 3.329922 -1.8700732 3.6926174 3.53578 2.5461552 -3.3631713 -1.8317658 4.6918297 -12.599442 -10.282571 0.7470885 2.3097057 6.269669 -6.4277997 -10.657942 -1.7445809 13.083576 -8.49746 5.099923 -1.6789815 -0.5773645 5.002667 -6.217326 0.8994432 -3.4363418 7.758318 11.602027 5.4005084 3.189104 -2.6741645 -3.3160298 7.8164024 -16.354237 11.01163 2.8686204 -3.0944855 12.353595 5.718819 -1.5884604 -12.929424 4.8674197 13.017116 5.286262 4.216545 7.478793 16.087763 10.78333 -9.593102 -1.49698 -1.8835746 7.212876 4.7438426 -14.342152 -6.650024 7.2242527 -11.4042635 2.2252223 -6.426475 -1.5644474 -12.3768425 4.2083535 5.5504704 -1.6531208 7.7236257 12.000892 12.801259 -7.9477158 -9.840526 4.3736606 -6.602252 -9.095993 -10.480493 0.5205366 9.808072 5.9013295 -8.540457 -1.187413 0.89099956 7.880587 -0.097640425 3.239759 -4.0013614 -6.5758557 1.9724663 10.799955 -2.6229975 -0.34517878 -0.13687402 6.344918 -6.977782 -1.9594283 9.174185 -0.86357045 -10.828128 2.8426862 4.811149 4.837849 9.974454 10.4170065 3.3018448 -5.636071 2.717704 -0.028251007 8.1409855 0.4839411 3.8762057 5.1647134 -0.52499783 -2.1456695 7.306616 11.430839 -1.116494 -0.7367976 5.27957 -0.42920625 4.038739 8.099756 -1.0151396 2.9668903 -4.246241 -11.835502 3.4247105 1.7410846 -2.191528 -4.9758472 5.3582573 1.531035 5.9794035 -0.62648714 -7.884128 4.05045 -8.193291 -5.9313207 -4.4864445 2.8772156 -0.97403604 6.251796 0.5067443 1.3826468 3.6785386 -11.140357 2.8934832 5.994086 10.709246 -2.6717536 -2.0979187 -12.268022 -3.2202373 2.684896 -4.050913 0.74062085 -6.9743466 -2.8229425 0.6068664 5.2234664 -2.8288345 -3.740107 3.3511615 4.443498 -5.381705 1.6589242 2.3525434 9.858647 9.961949 -7.3155956 0.7702087 -2.4231153 -7.952788 -1.5339527 -7.634197 -3.6774602 -5.122094 -1.8662858 2.8642642 -1.8291017 5.2759986 -4.8633637 -4.7963824 -0.5522498 -0.6766585 9.662959 5.8742447 -2.6963186 -2.7598543 2.0445254 0.15268007 -7.2893724 -14.477584 -3.1398764 -2.6193318 -0.52331746 0.89210093 -7.145252 -11.3554735 -3.2801995 12.125986 4.775595 6.3357286 -0.6564514 16.925549 5.9935055 -4.008371 -16.794292 5.654159 -1.6522342 1.5110979 10.433368	Ethyl lansiolate is a triterpenoid that is the ethyl ester of lansiolic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a triterpenoid, a secondary alcohol and an ethyl ester. It derives from a lansiolic acid.
5326980	11.204406 31.002789 0.038505733 -3.0287397 11.695839 -35.61131 -15.646564 23.358923 19.035627 16.57879 16.439125 -25.704514 -5.9059296 29.476059 12.64876 -1.9110059 9.143333 -1.3915124 -48.837666 19.65108 -21.561798 -16.097092 -34.259113 -9.112749 -22.578716 0.81803524 -8.642766 21.242216 0.9164168 -20.304388 6.8017406 9.486048 7.035786 9.581793 29.808926 -1.4416219 5.252089 19.516844 6.1493406 -15.877213 -17.401274 8.312862 -4.5673623 -6.897773 -18.238937 -2.040892 8.779673 -0.46648487 3.8971193 9.954058 20.88068 -11.776235 13.096317 13.500488 17.542784 -9.1430855 -4.2063556 -8.035305 -17.189888 -15.927774 3.1986475 -8.538464 10.027749 16.891811 -12.474197 -3.3582666 1.3621485 4.4566607 6.1871657 6.87307 -1.6157398 2.454557 -23.479172 7.258136 -1.4292808 6.5960855 -24.050455 21.720432 9.440179 10.516309 -5.389841 -11.483086 7.783485 13.258858 -6.305242 0.23664725 23.45443 2.2818882 18.675611 -21.645975 -6.2025237 -8.630063 7.2823377 -5.2393074 -10.089027 -0.29398704 14.968457 -6.696536 2.2513456 -6.150145 5.9606915 2.1932156 -22.02469 -0.33889237 11.407738 -2.827227 11.049575 -6.547779 5.5694485 24.468735 -18.090992 -1.108787 -5.723845 -7.8056064 29.273254 -7.7052555 -0.014388807 2.5693104 28.816982 13.685795 24.195671 -4.4333735 -43.96532 1.2560388 22.893488 -24.28272 43.135475 14.290633 -6.1118913 20.912304 8.753354 7.161746 -27.780895 28.411167 42.906685 5.0677586 14.727428 -4.2968545 25.52672 28.162462 6.825699 -5.7453403 7.6420813 18.031326 32.631332 -14.782217 -10.763078 37.635883 -33.86298 5.094645 26.968594 1.2494884 -39.105495 -2.5799348 -9.484173 8.115264 30.398418 26.251762 24.810461 -14.417607 -11.312099 -5.7492394 -37.59171 -7.2803273 2.9164147 -21.613111 49.719795 12.628642 -10.977095 -7.2070084 8.763695 -3.5619676 25.56159 -15.199653 6.700932 -5.49287 15.905901 -0.6531929 14.122966 11.096581 -3.8422003 0.43778765 1.1301963 -11.495001 25.472553 -4.5993586 -0.47487664 -9.625524 -1.9035751 -12.281501 28.336273 1.4628842 -1.4262419 -5.5647674 -9.568448 9.267068 -8.907754 -14.797087 -5.703343 -1.8865429 3.3931465 -12.279637 16.87088 19.001488 12.547528 9.205169 3.7686443 -18.033417 16.707857 18.42904 8.367087 10.367887 -2.6826684 21.285015 -2.964117 22.29971 9.463152 15.30121 4.0931125 -8.77576 -4.1620526 -40.197636 -10.899936 6.10281 -15.541802 -19.921246 -6.0510917 -11.587368 10.662995 -13.29396 -1.6731486 15.684998 0.6916555 0.18046254 -4.2537804 5.8615203 21.787336 -3.0003936 -2.096393 -9.887583 3.1209953 -15.62381 -10.8579855 -0.0092007965 12.973549 -2.8583488 1.7170991 -12.46659 -2.0719638 -10.240592 12.781397 12.514437 12.454779 -3.740736 1.0407045 19.288864 -4.785583 -35.502293 -10.40242 -7.432214 -12.482972 -5.95512 -3.5610769 8.495297 0.75408614 -9.438798 2.1481352 3.7213964 -1.5540577 3.211187 2.9557638 13.679571 14.77644 -10.746502 35.922283 1.5911444 8.840702 -18.066605 -4.2353864 6.194258 10.42522 -16.665401 -3.8346658 1.2899438 5.246307 -26.871794 -1.5897169 -15.511471 4.3158417 -14.915799 6.916082 -6.9993467 19.868973 -10.006847 2.116455 -16.848005 -7.169676 8.0553875 -2.3302436 6.743407	Poly(deoxyadenylic acid) is a polynucleotide comprised of 2'-deoxyadenosine units connected via 3'->5' phosphodiester linkages. It is sometimes attached to eukaryotic messenger RNA and stabilizes the molecule before transport from the nucleus into the cytoplasm. It contains a 2'-deoxyadenosine 5'-monophosphate residue, a dAMP 3'-end residue and a dAMP 5'-end residue.
6385	0.5160415 -1.4198717 -0.38309887 0.24042116 -2.2994475 0.9952636 0.4217757 0.5311698 -0.43513042 1.3459184 1.1898849 -0.033080637 0.79410076 1.45044 0.28595066 -0.90496314 3.7640688 -0.29737025 -2.3841462 0.103885904 -0.96016973 -0.9069077 0.410045 -1.9312558 -1.9209412 -1.1099466 0.6281185 2.9320443 -1.0139124 -0.6839105 0.21345134 0.7559235 1.2759737 3.3058362 1.5240535 1.1095722 1.5352403 -0.3912692 -0.23042704 0.3226843 0.09537032 0.3730191 -0.13185012 -1.8236758 -0.5981306 0.13361248 2.0005834 -0.6551857 -0.068873614 1.5237994 0.75434875 0.019946508 1.1312419 -0.24020727 0.564872 2.8855176 0.40977108 -1.3105321 -0.0060120374 -1.1969942 1.5895944 -1.5264614 1.6526498 2.3492587 -0.49687776 -0.82541364 1.4408251 0.8794478 -0.03262174 0.59608555 -0.87180716 1.656093 -2.4229646 1.3546801 0.6587358 0.47916633 -1.4513593 0.13083945 1.2087722 0.48798072 -0.5342681 1.12849 0.38624716 2.000799 0.5772351 -1.1551725 1.1766775 -0.19397336 1.633103 -0.5070752 -0.7641439 -1.0166018 0.7620145 1.2013403 0.19729489 1.4961647 1.5014299 1.7077363 1.1366707 0.81980443 0.62361515 0.36639696 1.7176583 0.38568595 -0.15159786 -0.34653333 -1.1295725 1.4809716 1.1427292 2.2446938 -1.7400421 -1.4759567 -2.4787745 -1.7225742 -1.3970174 0.19513947 0.23365748 -0.031075448 0.36517826 1.3370956 -0.877128 -0.10780232 0.83984953 -0.112428814 -1.4365386 -1.5561877 1.2655499 1.2407318 0.1867978 2.647343 1.0597574 -1.423217 -1.1260864 0.12842566 -0.35349354 -0.11990811 -0.71234506 1.8069353 1.5250927 0.48098513 -2.3581936 -1.0112414 0.5399207 0.7560092 2.1941795 -3.2098143 -1.8273462 1.5323833 -1.7103896 0.63507736 -0.11461704 -1.4958512 -2.0491095 1.8789556 -0.73791504 0.48921233 -0.9865204 0.79761916 1.0745515 -0.8730397 0.5801267 0.3751583 -1.0497901 -1.0006325 -1.1761568 0.67786527 2.055023 2.4776177 -0.7075267 -0.82409084 1.2416708 1.8669116 -0.1637486 0.11198037 0.845811 -1.3995506 1.8394959 2.0870674 -1.1866313 0.4204427 1.9521854 -1.7249625 -0.22769907 0.19761732 0.07932301 -0.32075197 -0.7327469 0.524776 0.22685911 0.23767689 0.45153943 0.16539714 0.5290045 -0.9337214 2.2375784 1.549569 -0.70980084 -1.8810378 0.93016607 0.6681323 -0.14337441 -0.5298702 0.5440655 -0.3992787 -1.8393507 0.4771 -0.9698459 -0.7037909 0.49978572 -0.30695957 1.6303265 1.3112082 -0.40789324 0.6367469 0.8514089 1.2009338 -0.5701862 1.7382042 0.91906464 1.5879399 1.3002443 -1.2985878 -0.06907623 -0.050348 -2.166121 -0.6997588 -0.36405662 -0.23288177 0.73987454 0.11025827 0.8330272 2.025171 -0.064833306 0.14761367 0.33931813 0.47290996 0.14469944 0.35331643 0.726107 -1.3489604 0.6839545 1.2835348 0.98265445 -0.4580051 -0.30499136 0.788223 0.54886246 -0.38326812 -1.1036834 0.01915849 0.1986565 2.4028976 1.7615519 1.1067247 -1.0272502 0.21493173 -0.56109357 -1.1357173 0.60215235 0.5233068 -0.6502093 1.4820902 -1.2471356 -1.1655319 -0.010834321 -0.43918747 1.346387 0.5621194 1.3052744 0.19849345 -0.21162234 -0.67125183 0.43999463 0.61684024 1.1372234 -2.2843084 -1.4587119 1.4583367 -0.17360958 -0.24449953 -2.2323701 -0.30400997 -2.7377675 0.23550493 1.1422609 -0.67363596 -1.3571905 -0.22095081 1.3914514 1.2570918 2.0750275 0.14966479 2.6458747 -1.3753908 -0.47322205 -2.648653 0.21677928 2.8924072 -0.17362481 -0.44160518	Tert-butylamine is a primary aliphatic amine that is ethylamine substituted by two methyl groups at position 1. It is a conjugate base of a tert-butylammonium.
49792010	-0.239209 3.173067 3.9032128 -1.7460746 0.6067 -10.372053 0.74214107 1.2260771 3.039353 3.5736055 1.8924379 -5.0549974 -2.681653 1.0851886 0.31498772 -2.4420712 -1.0598576 -3.0109563 -8.710551 4.171899 -5.903893 -7.50279 -7.773726 -6.403986 -3.117395 4.91174 2.3719003 3.8314228 -0.081645176 -4.698485 -0.93445504 -3.5809648 1.1135588 5.414438 7.8669844 0.6176245 -3.3077395 5.519891 1.5740737 3.8251476 -5.2010655 -2.9037485 0.57221985 2.1801717 -3.7383957 0.91255045 0.44238842 2.536062 -2.492098 8.008035 6.1283884 -1.3504759 5.133739 2.0586104 7.436029 -1.5117866 0.67740875 2.3258333 -1.5767028 0.008695111 0.6112076 -4.749035 0.8031337 4.516425 -3.2791305 1.4584118 1.571474 1.5994972 -1.0359892 -2.7504048 0.90968394 2.2877014 -3.889003 0.6555235 -1.7468755 -1.8272791 -6.398667 2.9480503 -1.8485417 1.5246745 -4.8148637 -3.7693787 -1.8550255 1.8242425 2.1949267 -2.3372064 3.3081975 3.470466 0.9721644 0.65141106 -0.77400005 1.5558391 -0.04170269 1.5415181 -2.6782672 -1.923068 2.6271913 -0.022404596 -0.8356324 -1.0583482 3.174881 1.9639596 -5.323484 -0.6141369 1.9144434 0.45173603 0.6768258 1.0061123 0.38082984 2.6891587 -2.9263391 0.6306867 -0.54082716 -0.037441533 5.125065 -4.376061 -0.5030075 0.8709644 6.6626787 4.337491 5.3718247 1.0780361 -5.82261 -2.4292195 1.7878922 -8.000539 8.476207 5.264703 -4.432021 2.134714 2.9655151 1.7122544 -4.846865 6.637349 7.9120555 1.8206364 2.0761442 -0.9012109 8.543763 3.9166245 -1.8866494 0.24981439 3.6282158 5.5250535 10.26139 -2.853775 -1.8798132 7.145426 -5.0883904 1.2846041 2.9976375 2.6329477 -5.8323135 0.15981564 0.2495777 1.5703582 7.0903583 3.9798474 7.6747904 -2.191172 -9.251337 2.1690598 -2.5003324 -3.8820744 2.2937176 -4.3359113 11.0290985 4.1328287 -5.9323115 1.9640459 1.6177886 4.65098 2.6589642 -1.2949393 0.14934438 -0.6843192 7.520599 4.7381835 -1.8771439 -3.70662 -0.5401963 1.0242262 -4.6925755 -0.423988 1.4459016 -0.86516833 -0.7463537 -3.72188 2.8107586 1.6275088 4.9538856 5.416317 -0.38592803 0.56782067 -3.6023476 3.765055 -0.4926251 1.7536919 2.298694 -0.17024526 -2.8754866 -0.9138936 2.0961008 5.7789426 1.0757738 -0.9030411 1.1050932 -0.2339803 1.5019755 3.2882419 -0.42340368 -0.93844974 -2.4862854 -1.4910095 -0.5260459 3.3053827 -3.3193204 -0.36779788 3.2836545 -2.3019636 -0.2990039 1.3050665 -1.4346145 4.185288 -6.439939 -3.826343 -3.858543 -0.554541 -0.9424915 2.9041383 0.50366604 2.830849 -1.2258915 -0.101391375 0.707307 -0.18450052 6.6130176 -0.5845982 -3.3158448 -0.764541 0.96427536 -0.8340146 -1.8501534 -1.5610769 3.6640825 -0.9726841 0.63223034 -2.121493 -4.0494103 -0.16491467 4.4251432 2.0054896 -2.3282735 3.6173255 1.8837037 3.307378 2.9918537 -9.505388 -1.8113613 0.6581035 -0.9685274 -3.5847056 0.50600713 -0.82244325 1.8959769 0.37377766 5.1892595 1.4724282 7.6509905 -0.3760391 -1.2149823 0.51055354 3.7137625 3.5140631 8.831261 4.866926 1.2191792 -3.0407636 0.27872387 -0.6519314 -0.4010324 -2.1659684 -1.731976 -0.71717674 5.842871 -2.0315866 -2.2408462 -1.4544263 5.9301596 1.5803337 6.5050077 0.24818957 6.9780874 -2.0287278 1.6511592 -7.203541 -0.31439537 -1.2851565 4.831993 1.8746203	S-(5-deoxy-D-ribos-5-yl)-L-homocysteine zwitterion is zwitterionic form of S-(5-deoxy-D-ribos-5-yl)-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a S-(5-deoxy-D-ribos-5-yl)-L-homocysteine.
24779264	8.10282 14.809076 5.183167 -12.264122 3.53752 -11.641724 -9.268581 7.4333525 -13.533763 11.877453 22.159904 -13.265171 7.779702 2.6536639 1.2510923 -9.347231 4.1596465 12.815534 -25.235996 2.7548883 -5.7424517 -6.898375 0.2889706 -19.68373 -11.749463 12.562084 0.6617728 23.80982 -11.957814 -14.987492 0.0122013325 -11.761942 -6.925965 9.837515 23.4028 14.497143 -4.1421885 26.432959 -1.6285791 11.62035 -1.560813 -16.963472 -5.508727 -7.6571784 -21.346264 5.0138416 1.3885958 3.579671 -3.739882 7.341774 19.199776 7.2089696 16.081602 9.135666 10.921849 -15.28389 -0.530384 -1.181762 -2.5143607 -10.117627 -0.16993469 -21.04102 1.8657693 25.601875 7.86708 4.13727 3.3525078 -3.9603922 12.731138 -13.295596 3.6890922 -1.0354997 -12.047047 9.173035 -2.5189695 6.692333 -10.400489 15.727164 7.415789 7.3686795 -10.425858 -0.023121651 2.1547592 17.038475 2.8872929 -0.90505797 5.398056 5.457071 25.509174 -14.920325 2.284718 8.723086 17.007725 -5.406138 -5.434262 -0.38100427 6.5881424 -0.020068422 10.526299 11.321538 11.097528 6.9197373 -9.553825 -2.0106518 -21.194628 9.335895 1.8415129 -3.7740188 10.426556 20.595146 -12.432158 3.8766084 -23.437931 -6.483011 3.5579498 8.530851 -11.412264 10.981984 13.44103 17.382275 28.915161 1.9750352 -4.221346 1.0573455 14.657182 -42.644596 22.202248 29.61781 -3.2946393 22.438015 22.283752 -15.765091 -10.671612 8.614043 17.721195 -4.280885 9.103973 3.421218 27.894468 7.3697786 -10.395955 1.9160469 2.5437198 8.784846 23.541216 -32.487278 -5.672192 24.541855 -19.324062 0.07971854 3.8621259 -0.8377826 -22.508358 4.117477 -8.108688 7.95379 5.7248583 22.22083 33.44044 -5.9710646 -22.668074 11.551635 -9.946711 -13.867024 19.858988 -0.44300961 9.002274 22.304966 -11.0784855 15.2522545 10.435657 20.297146 -1.0471754 6.3272057 -2.9435434 1.0305018 31.626165 8.325723 -17.74141 -18.638617 1.9144934 5.8085847 -10.523542 -3.3760178 15.346721 7.3154035 -8.220835 1.119096 8.448146 14.645481 6.866838 28.659409 -0.35039285 -4.124697 2.7105076 5.384159 8.505864 11.808558 9.031032 5.5219684 -10.123302 0.019522302 6.4966464 3.554233 8.863554 -8.927521 1.639849 -4.9784465 5.2992334 1.5010219 -10.747317 0.8187196 10.444579 -18.640055 0.9938561 -3.0427017 -3.581208 -6.023593 20.26676 -7.116191 -8.125719 17.357283 -13.206406 8.06462 -35.38316 4.7434177 -14.93162 -1.9246615 -8.580759 11.029339 10.038623 7.2403016 -6.45834 -13.600711 6.6916094 1.555683 25.00848 -4.865183 -15.289036 -6.8891478 -3.2301407 -1.8245282 6.567718 -7.455481 4.7003307 7.583494 -0.76791906 -0.4926752 -6.311024 21.20438 13.316718 3.3956127 0.022298574 1.9075966 6.6100445 -7.3311133 16.01059 -11.97047 -15.094265 -10.875987 9.443896 -11.151884 -4.531115 -11.0691395 14.155211 1.6865277 7.0939727 -10.140861 16.54004 -7.110795 -11.150814 -4.3116493 5.057874 4.0740194 3.2512631 27.312548 -4.4049525 -6.284809 15.736195 -9.299634 -9.19279 3.6764638 -10.296933 0.42520386 16.920244 12.456388 6.090512 -10.284691 12.554813 11.675935 15.650998 6.3379188 12.801016 -4.5399704 12.578355 -9.529435 3.104437 5.3473387 5.0833616 8.766081	1-[(7Z)-hexadecenoyl]-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are 7Z-hexadecenoyl and 5Z,8Z,11Z,14Z-icosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a (Z)-hexadec-7-enoic acid and an arachidonic acid.
39985	-3.9090288 5.391621 -1.3448262 -4.440398 1.5190147 -8.4403 -7.9789286 -0.42369837 -2.4255233 -2.279277 7.671568 -6.358328 1.6220785 6.8283267 2.4309502 0.4775943 0.27577 -0.5106012 -12.47267 6.8151264 -6.140943 -2.265927 1.9267029 -7.676588 -1.6722256 -1.8271055 -1.8111917 8.99657 -1.2382381 -3.5019693 0.30931354 -2.7329667 4.598142 5.7686815 -0.41675392 5.556918 1.6310333 2.4666739 0.9296873 -0.6280661 -2.8934867 2.3516645 -0.0041288733 -7.1956906 -1.2335782 -7.3466554 6.8247705 -5.793619 0.29021418 4.5028944 7.679824 1.2509007 4.9938445 2.6300402 1.236967 0.98549926 -3.5400255 -3.9146335 -6.1796494 -0.8614369 -3.3698401 0.071455814 -1.1843628 4.982822 -1.504159 1.9367417 1.9495001 0.8143817 0.23160648 3.8713818 0.59059525 5.222497 -1.1767502 1.5990777 -4.2555637 -0.8800757 -5.3427525 7.253432 6.7680984 8.733082 1.5821993 -3.6408355 -0.29835516 -1.4608716 -0.43706632 -3.2240615 -1.3010467 0.1003364 10.47619 -0.6770216 -3.1343935 -7.233886 0.47945797 3.6917727 1.9807816 2.8927724 0.59726757 1.0859512 -5.7398133 0.60563743 0.952212 -3.1776245 -6.1466804 -3.1324627 1.7659059 1.9708884 0.024604842 -5.885737 0.14055184 3.738166 -2.0588489 -7.358884 -5.2761903 -2.0280397 4.3788686 -2.6146712 3.3638635 2.622552 -0.46097308 2.1965578 2.9099298 -3.5831954 -4.985631 -2.2729354 6.7523227 -7.0630603 7.177382 5.0586805 -0.32698843 0.24666917 4.918786 -0.8078112 -8.975635 5.334724 6.2752233 4.838012 -2.55915 -3.092508 3.1622338 3.4851794 -1.900587 -0.1680974 -1.2522529 0.82133335 10.125431 -10.304761 -2.1136057 2.9514318 -5.64392 1.320635 7.1206965 -3.2886922 -9.959055 2.7545717 1.2158219 1.1437082 5.2988977 -0.050397493 0.68757427 -6.502408 -1.9360679 -1.5015117 -4.254487 -2.966432 4.41921 -4.62516 12.90227 6.16979 -5.707346 -2.717137 0.025799856 0.7911583 6.3051662 -1.450399 3.9300873 -6.0140004 5.3390164 -1.343563 -6.663008 -1.5644288 5.7930083 1.3704996 -5.118355 -1.5319623 5.254304 0.7823086 -8.41606 3.8321643 -0.9706691 0.8619483 7.938701 -0.8840004 0.56537986 -3.5279937 -4.22831 -3.6921158 4.195594 -2.2311816 -1.0013702 -1.4864202 1.2722466 -7.301558 3.8058832 3.2240615 1.3693246 1.1252097 -1.6660457 -0.004054427 5.7374463 2.4832973 -4.5474286 4.6202846 1.5795407 1.2118998 4.524723 2.9075212 -4.3521 3.510939 0.3297545 -1.1771911 5.084949 -9.591757 -7.646289 -1.8008068 -6.638115 0.20023106 5.8634906 -3.9608376 1.2937847 -1.5842409 4.7233906 10.799841 0.9161973 -3.39418 -1.909832 0.78515583 -0.39339173 1.0915332 -2.0868988 2.524319 -0.08070353 -3.1618738 0.21849217 1.0713328 -1.8937814 -2.596626 3.8103967 -0.40726548 -6.1151624 1.0627829 -0.5240575 4.830848 4.96643 -2.6511943 -6.066245 -0.87566173 1.8926673 -2.8415902 2.0784822 -3.3942657 -1.6682452 -0.9462968 -3.6633015 3.618869 -4.9237404 -1.5184563 -3.1101608 1.8658758 0.5696241 2.9842484 3.4218214 -5.5081377 1.0778174 7.7185755 12.45129 -5.3240957 3.5845637 5.4925284 0.44678307 -0.17850056 -9.82819 -7.916597 -7.1766157 8.01756 3.6514006 0.3483063 4.9464846 -2.8106887 3.7710872 -2.5526857 3.087796 3.704378 6.801386 -6.349696 3.3404622 -3.3533585 -0.40341347 2.1474946 0.34637964 4.7082663	Methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate is a methyl ester resulting from the formal condensation of the carboxylic acid group of 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid with methanol. It is an aromatic ether, a dichlorobenzene, a diether and a methyl ester.
5280887	3.6913562 6.7374725 0.38580936 -4.1833453 -1.5531448 -7.345802 -3.9906147 2.9467478 -3.6017258 6.501524 6.1232085 -5.179472 0.7422383 2.6610017 0.99973357 -1.0532469 6.2504687 1.8514333 -12.299955 4.6130157 -3.5647237 -7.622388 -2.550477 -9.081202 -5.462272 6.1914597 4.0922685 11.450085 -2.3408103 -5.7775126 -0.84696317 -4.5442705 -0.27749327 7.4199114 11.692353 4.562679 -1.119434 8.9530325 -1.5201727 3.9083776 -3.2474988 -3.42278 2.0214484 -0.67805064 -7.791281 0.878444 -0.4008693 2.5444765 -1.5126301 6.4548516 6.411472 0.9844173 6.311086 3.8927958 4.034477 -2.8852391 -0.70681524 2.0192554 0.28307214 -3.3179324 1.7468088 -7.2810144 0.4920891 10.915901 0.03320072 -2.0074027 1.745186 1.5679913 3.8929207 -7.647543 2.3379517 2.7377656 -6.627946 2.0261962 0.5000952 -1.2096703 -6.3462143 7.8529844 2.9116454 1.939843 -5.345651 -3.6740663 1.2921627 7.2890024 2.674569 -2.7163424 -0.08439623 -0.0356192 8.558966 -6.0249295 2.1736841 3.713447 5.6026483 0.15944704 -1.8591092 0.095899686 0.5712462 -0.8888989 0.51655275 -0.6795901 4.194475 -0.18775448 -6.3889694 -2.514845 -1.0063248 5.255812 -2.5474246 -0.4082182 2.2367232 7.183165 -5.4293284 0.52695644 -6.050822 -3.2852762 2.9886222 -2.6086059 -3.0959103 6.865481 5.5767994 7.1310034 8.758947 1.1449612 -1.984529 -1.4100244 6.156703 -14.515872 8.512406 9.140621 -5.982761 7.4483137 7.06353 -2.9792323 -7.767731 4.3454823 9.4715605 -1.0030136 4.064698 1.3507476 12.20977 5.988277 -2.4318056 0.77465177 1.2484819 5.7804003 9.101174 -11.375749 -5.6944532 9.554198 -7.715856 1.4223369 1.3571622 0.25202298 -9.75216 1.447322 -1.7452474 1.4953356 6.569491 8.295874 13.538428 -5.060481 -14.237662 3.063976 -2.9714825 -4.898956 3.446126 -1.427101 8.6465 9.489941 -7.0570145 3.2857754 1.5194023 8.135308 1.1359036 2.4119937 -1.268577 0.71303993 11.033368 6.339059 -5.884924 -3.3965182 1.4409333 0.26727682 -8.302086 1.6535282 6.334637 1.4902614 -2.9577913 -3.3796802 2.3773036 5.378553 4.9474635 9.801229 1.4174043 -2.0186841 0.76868564 6.167834 5.9928865 4.2996597 4.693363 2.7354105 -0.7868818 0.23342848 3.7192566 3.8002164 2.3981636 -3.7815783 0.9974999 -3.2023988 1.8162382 0.50985134 0.060350224 2.2223818 3.1511464 -8.075637 3.723398 -0.36229354 -2.421601 -5.704274 4.3436327 -4.062337 -1.1422591 5.227435 -5.4141665 6.1900067 -11.46954 0.8076524 -6.963504 2.371908 -3.3667884 3.2728138 4.3421826 0.3878925 -1.6540197 -2.6988688 -0.30186284 0.3392329 9.45601 -1.6397368 -6.2111044 -5.1416264 -2.7204812 -1.75027 -0.08732037 -0.7920135 2.7699952 1.3467789 -1.1504915 -0.55609256 -3.7575727 3.831805 7.9399858 1.173288 -3.8549323 2.854027 3.7067292 -1.6829791 8.477626 -5.6278048 -7.4113483 -3.343172 0.54921055 -5.7336473 -2.9185627 -2.818829 1.0029601 1.2805363 6.1394544 -4.554583 7.155506 -2.864113 -4.7118697 -0.362497 2.141392 1.6610663 1.8834785 9.320239 -2.1554317 -3.0470073 3.277712 -3.7208476 -6.0045967 2.6005144 -0.27262273 -0.9300999 4.7627134 0.16522264 -1.5256095 -3.3011684 7.3324127 4.656495 4.0532885 -1.9477996 8.24445 -0.8228513 1.2732464 -7.50151 3.9181771 -0.7333662 4.5395255 4.757091	15-oxoprostaglandin F2alpha is a prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group of prostaglandin F2alpha. It derives from a prostaglandin F2alpha. It is a conjugate acid of a 15-oxoprostaglandin F2alpha(1-).
5460364	1.2592884 1.8551874 1.0397555 -1.5715526 -1.5591966 -2.2368982 -0.39210448 1.5193866 -1.8744972 1.914635 2.009267 -2.1828058 0.7549001 -1.8469013 -1.0686028 -2.3574147 0.15009093 0.14655638 -2.0559196 0.49544808 -2.0247777 -3.0458438 -0.6451545 -2.701771 -0.94426954 1.0204531 1.4448985 1.8982065 -1.668165 -3.1433957 -1.6363275 -2.6448698 0.10177781 1.961184 1.0573148 1.6508055 -0.2892882 2.334412 0.6146462 4.5104885 -1.5384696 -0.22776699 0.77398145 -0.5139443 -2.3787854 1.1745836 0.09520029 0.38929927 -1.1970804 0.6058775 3.0806975 0.5859481 1.2872596 2.4062607 1.7727952 0.09151263 1.1041421 -1.3771087 -0.29369795 -0.23931298 0.5409174 -1.9257805 0.45300207 1.5751208 -0.6511741 1.2781167 1.3188398 -0.35623676 1.4354788 -0.03585717 1.3111808 1.3567507 -3.0962152 -0.57743543 -1.1811047 -1.3070792 -1.6806742 -0.2974772 0.0033765212 0.4524454 -1.7120711 -2.5875838 -0.5503532 1.3387797 1.2741725 -0.9013505 -0.3312657 1.586457 0.86862606 -0.19534934 0.2725629 1.712584 0.3289281 1.6451521 -0.7920657 0.9827511 1.7550172 -0.84134036 -0.47670764 -0.5369595 1.309021 -0.39174813 -1.5589647 -1.2184407 -2.0381217 -0.054820925 -0.67343295 -1.0884849 0.15655828 2.4414566 -0.54382706 -0.43528152 -2.4501898 -0.0026660021 0.7680627 0.669899 1.2760733 1.1029264 1.3003637 1.1834197 1.6735113 -0.87229335 -0.96847045 -1.1538296 -0.003532499 -1.9203851 2.6358113 2.6747072 0.6115559 1.3720152 2.678092 -0.38782138 -2.8908174 1.7032864 1.7965561 0.7567706 0.65924716 0.24940138 4.531454 0.78011 -0.2215939 -0.11785359 -1.0702202 2.404732 3.1873322 -3.896174 -0.4546177 1.9212266 0.099083185 1.0755446 -0.26730764 0.31855142 -2.764888 -0.5790335 0.31983355 0.3837933 3.0565052 1.544932 2.8373358 -0.56655514 -4.362001 1.2023119 -0.81128794 -2.2202256 1.1907406 -2.7171202 2.690041 2.0805123 -2.8550365 1.2490209 0.6777365 2.40931 0.6315178 0.90238845 -0.010224681 -0.13904431 3.0354788 2.9768784 -0.6849023 -3.4038167 1.9549618 -0.2087371 -2.1833615 0.9005813 1.1274024 -0.18915166 -2.439816 1.1261717 0.5664166 1.3009236 1.7327826 3.5215602 0.975186 -0.1902483 -1.6842885 0.41016093 1.7660633 1.3592081 0.33355832 -0.49313578 -2.851826 -0.9167607 0.70178896 2.5594504 -0.86923146 -0.9185858 1.5271051 0.70078135 1.5703424 2.0390491 -0.418899 0.07756336 1.1522022 -0.9703315 2.3366196 -0.5172175 -2.6026301 -1.8950524 1.9437547 0.14029725 0.06306544 2.2632265 -2.5083551 1.8364236 -4.180943 0.6770185 -0.07155858 0.8870063 -1.855213 0.2853787 0.69931054 1.2240366 -1.8948275 -1.8409222 1.0652508 0.3725654 2.411689 -1.3086338 -0.8998071 -0.35985762 1.1142732 0.3532367 -0.06269521 -0.28880236 0.89100945 -2.0826995 0.5900048 0.91328645 -1.3703303 0.45042774 2.4661329 0.9217243 -1.0798851 0.6949334 -0.21997823 -0.06927739 2.1989548 -0.9225483 -0.12504846 -1.896473 1.1327784 -2.638843 -0.7450239 -1.5147513 0.13565835 1.051711 0.25371805 -0.43380064 2.059318 -1.4671428 -0.77196264 0.33642372 2.4517252 2.415922 0.9344989 0.1126966 0.13821156 -0.74261916 -0.567935 -0.4134907 -1.619376 0.7618135 -0.19375174 -0.94316226 1.5949222 0.1781256 0.8913183 -0.45458904 0.85208684 0.46966195 4.410192 0.6367736 1.7508218 -1.1359578 0.40847865 -2.368847 0.3419931 0.12491405 2.1543791 1.4476722	2-oxopentanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxopentanoic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a member of oxopentanoates. It derives from a valerate. It is a conjugate base of a 2-oxopentanoic acid.
146026606	0.9093335 7.6049695 -1.0531257 -3.9426548 2.2040396 -7.452328 -8.959286 4.803816 0.21072882 6.308244 5.533045 -10.213973 -0.94285583 9.201338 3.1421971 -2.7279367 1.0466299 -1.6525464 -12.8870535 4.803509 -8.028717 -4.7798076 -7.9133644 -4.5412073 -5.6307125 1.3337591 -0.99991375 6.7176485 0.3325523 -6.2090483 3.3798788 -0.10846853 0.61373246 5.765899 8.841054 1.5238457 -0.13146642 4.873484 3.1207736 -3.0853212 -2.0396302 0.18064895 -0.71845937 -1.5935303 -4.394136 -2.1316624 3.0674546 0.15199147 2.192073 6.437588 5.9378066 -2.242691 5.12107 3.1173177 2.9571347 -1.3955239 0.9776168 -2.1682637 -5.034645 -4.3651576 0.8835042 -4.235574 3.3997262 4.723583 -3.5758064 -1.1964805 0.67687076 3.8042207 -1.3530983 1.7288072 -1.6051748 1.76893 -7.957104 -1.2833128 -2.0908902 1.3892224 -3.101474 6.389119 3.3762293 4.1603727 -2.4095051 -1.9594004 2.1669116 5.4991274 0.5662144 -1.9725524 4.5162644 0.2242808 7.251405 -5.816572 -1.361599 -2.5017679 1.4350594 -1.2526274 -0.7944554 1.7049412 -1.0375428 0.7464891 -2.2186897 -0.42584574 -0.31092697 -1.8982636 -6.5116296 0.32540426 4.0630717 -0.7188314 2.9523726 0.067149475 -1.7878283 6.009751 -5.1119328 -3.0093162 -4.162311 -3.4445 8.45897 -4.1687155 2.3150907 4.3991246 7.3303432 6.334621 6.965578 -1.7612083 -9.860746 0.46067646 7.7887955 -6.474368 14.726557 4.6042485 -2.5820293 5.385841 6.186918 2.380558 -9.168821 7.5053954 10.494963 1.6875317 0.91294634 -0.16242997 8.291281 6.9400735 -0.55356824 -2.833792 0.61454654 5.8173847 7.1965117 -4.88148 -4.1679897 8.072551 -10.3100815 1.5559467 5.7327385 -1.0170197 -13.015281 1.287954 -2.409195 -1.4803978 8.138113 5.50455 6.0419564 -5.885122 -3.3288183 -2.7098086 -9.319252 -5.404888 2.5264373 -5.8854256 12.488323 5.211484 -3.1957433 -1.0580431 -0.5108492 -1.1553167 6.6213584 -2.8551617 2.5317798 -2.658641 2.2789872 1.0120138 0.26751846 -0.44830775 1.6500362 0.0662456 1.2802136 -1.8726873 8.613483 -2.4242482 -3.0064967 0.756145 0.39731166 -0.60455406 9.024057 -0.1029333 -3.176906 -1.9059912 -2.2201312 -0.06666264 -2.286988 -2.7672184 1.490965 0.55540764 4.9923477 -4.5294685 3.275043 5.493868 0.5204471 2.735985 2.1386461 -4.9698725 6.2561183 3.3867502 0.020393878 5.406872 2.7137482 6.268778 0.8949867 6.50757 1.2026784 3.2652283 -2.583162 -4.162425 0.87990546 -13.692871 -4.8919587 0.6945759 -7.2520432 -2.4947445 0.40184677 -5.4771957 1.7506245 -1.8492695 -1.5563741 4.208244 -0.124452 -3.6553895 1.0244527 2.7037077 6.2931137 -0.060899843 1.0258957 -1.2563205 -0.5065994 -4.8391385 -2.2315795 -0.5553484 1.1347475 -0.7228832 0.8463265 -2.1860158 -3.9044955 -2.431651 4.340435 3.381538 4.5100293 0.72978604 0.7545946 2.4354844 2.3994563 -7.869238 -1.5916257 -3.3334403 -2.9424021 -1.891247 -4.631124 3.930183 -2.0691097 -0.00029718876 0.3757645 1.0288959 1.7778367 3.1620946 0.9805327 1.7285453 1.4160831 -0.46604452 10.977658 -3.3381166 5.228609 -1.6883137 0.46563283 0.16740252 -0.8247712 -3.0025902 1.0478505 3.5139554 4.1269226 -3.3157742 -1.1425239 -2.2365599 0.763631 -3.3921652 1.7005283 0.058482632 6.8951755 -5.2171187 -0.65927166 -7.428808 0.56311595 1.9555925 -3.5766294 1.0218908	6-de(cyclopropylamino)-6-[(S)-sec-butylamino]abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an (S)-sec-butylamino group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
25245749	4.172715 7.8050036 1.871581 -5.6164093 -2.801053 -5.0286546 -6.664391 0.17726019 -11.028251 8.020653 14.030993 -5.4688053 4.8979235 1.8279917 1.7534335 -4.0245304 5.434466 6.023574 -10.566852 2.538357 -0.6378379 -0.90279984 0.6982672 -8.062949 -5.248212 5.390455 2.2867787 11.128216 -4.0321383 -6.162513 -0.7611977 -6.9086256 -4.264511 3.9864628 13.872743 7.020279 0.49601984 8.832507 0.18355536 6.532563 2.312981 -9.946891 -1.8699098 -1.2525997 -7.864335 3.6754692 0.089196354 1.2465489 -3.6381645 3.5775406 9.196857 5.891598 7.9518375 6.596207 2.585003 -5.1065927 -1.6036602 0.55820364 -0.07060437 -3.9971728 0.97794926 -8.880966 -1.8074082 11.352218 3.060414 1.1086199 2.5941298 -0.37821394 5.22574 -11.44645 5.07637 -2.1749587 -3.8846784 0.084560916 -1.4493775 3.6349623 -2.8908165 7.894967 4.302127 2.1195083 -2.9453223 0.59089506 2.675905 10.83757 2.4331744 -0.38745978 -2.6938586 -0.4165903 8.970737 -8.521091 1.9727128 3.4788127 8.112754 -3.2067556 -3.4079053 -0.70682514 -0.96766335 1.4360998 1.2679577 3.567332 4.177155 0.30459428 -5.2826304 -1.0541825 -8.582785 5.9361453 -0.61856985 0.25975108 4.9803042 6.941572 -4.685261 0.9142397 -11.515405 -5.359239 -1.1077842 3.0690975 -7.7569385 7.4699397 6.6106977 8.368351 14.706787 -0.85628366 4.8922863 0.86669695 9.844105 -18.702597 9.1539345 13.532745 -5.2820625 10.837335 9.567873 -8.547587 -4.4732757 1.9923066 7.801128 -3.977003 4.2948804 -0.8244475 11.144224 4.652823 -2.1209018 -0.091279656 3.5601728 4.813394 8.187118 -14.4130535 -3.1611223 9.607821 -7.0097938 -1.4871231 -1.7060127 -2.182292 -10.6547165 1.4994745 -2.229893 1.1301391 -0.66116893 7.8098607 13.420128 -3.351513 -10.8893585 6.664084 -0.73225003 -4.920142 9.912324 0.5037438 0.7875788 10.398617 -3.40076 5.6409307 -0.4466317 6.4028416 -0.44763938 4.388754 0.65584004 2.5392866 10.71994 2.3339875 -5.2410984 -4.119858 0.96369654 3.5235493 -3.83394 -0.12069589 7.2776318 1.1260331 -4.5959234 -1.3670528 4.070854 7.1061306 2.0161 10.435385 1.1481855 -1.4344999 2.0986953 6.2662497 6.8726416 4.0266905 5.8504977 2.5967014 0.099096656 2.2123406 2.2586403 -0.080340244 3.6136792 -5.175503 1.0969994 -5.4381127 3.2203646 -2.8146632 -4.475776 3.0174465 7.8053684 -9.374067 4.9700236 -4.560905 1.8998965 -8.603436 4.9680343 -3.959537 -3.803873 9.918291 -6.58593 3.4848616 -15.975867 5.2818794 -7.745769 -2.6402028 -5.2701173 4.5311384 5.54049 1.4669311 -0.7397308 -5.840199 3.7419152 0.655813 10.390145 -3.7829208 -7.968895 -6.319611 -2.0873978 -1.2250395 1.4357274 -2.4847517 -0.6902754 4.6195436 -2.4301867 1.7245526 -4.1810927 12.829343 9.6022215 2.2358656 -1.6736759 1.9420172 4.916162 -5.66972 10.346782 -1.7398952 -9.361528 -6.7653637 5.7158327 -4.5635366 -4.3426967 -4.1936464 1.6211795 2.5592222 6.9985757 -4.0941067 9.0292015 -2.3686619 -5.7484117 -1.5621555 0.9289738 3.3341675 -2.9514308 12.529549 0.6795756 2.9238513 7.4194975 -5.184941 -7.354448 7.2913 -3.8739576 2.2438226 7.240324 8.768245 1.7974659 -5.7016144 6.479055 7.533406 5.1618958 2.2000706 4.780883 -1.2792015 4.3292994 -0.4317212 1.9320391 1.3943722 0.79508215 1.194384	All-cis-5,8,11,14,17-icosapentaenoate is an icosapentaenoate that is the conjugate base of all-cis-5,8,11,14,17-icosapentaenoic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of an all-cis-5,8,11,14,17-icosapentaenoic acid.
71430886	3.4830155 -0.0016508102 0.4352969 -0.52599335 -4.614775 -2.2049408 -1.1975036 -0.48486596 1.5056589 7.149352 5.437865 -4.014214 -1.6316528 6.668894 1.7365998 0.49411917 11.352864 -1.4811339 -7.0593495 1.8551731 -3.5111518 -6.9648776 -3.6503065 -1.8374314 -6.21218 1.6465449 0.694494 11.432774 -1.3828076 -3.7767963 1.4915855 1.1844368 -0.51091516 5.6164207 7.4414973 0.60985124 0.22065943 2.9782534 -3.779985 1.2228136 -4.201032 1.379178 6.887265 -3.2009697 -1.1493447 -0.3665732 2.6041832 -0.97193617 -0.6219699 3.7729864 2.6161304 -3.226448 3.94755 -0.6031449 1.955964 8.277343 -0.9586012 5.1022744 -1.014 -1.1655256 5.34985 -6.594789 -0.3494179 10.256031 -1.7455784 -4.5574374 2.621285 2.7945347 1.3025401 -2.6183934 -4.5244503 1.6095197 -6.0241756 1.1093369 4.370587 -2.165579 -1.3018079 6.1496916 3.1773589 1.83301 -1.6188053 0.46480566 -0.2607199 6.1756315 1.3778584 -4.1856785 4.3600097 -2.0966518 7.854679 -2.828409 3.1940827 -1.480516 -1.3326231 1.273185 -1.3473066 4.924117 -0.21820028 4.1806703 -0.8788054 -0.5991652 2.0050654 -4.6140685 -3.5284917 1.4732846 4.591376 3.210552 -5.1437244 -1.9058845 -1.4211746 7.386272 -5.5009093 1.3899075 0.33577517 -3.435037 4.504924 -3.1827958 -0.0911428 -0.43390816 3.1527536 5.778501 1.4936266 2.8814087 -1.7549258 -0.98287964 3.1124218 -7.936966 5.8038063 2.6657758 -2.5833626 7.372605 0.8480698 -0.17814669 -7.2478423 1.7873884 5.939731 2.5729604 3.8935661 3.8293324 7.1887527 4.0485554 -6.513935 -1.3782458 0.92116034 2.6144412 1.9506572 -5.6960745 -5.4092307 4.3730755 -3.7838051 0.13724428 -2.927456 -2.12105 -6.2360816 3.7474585 2.3958325 -0.18244548 2.330326 2.9932175 6.441744 -2.9405112 -3.675745 1.9040458 -5.0146236 -3.015947 -7.4109983 1.119149 8.807968 4.084201 -4.1939754 -2.8501253 2.351775 6.435196 0.1716271 0.8944698 -2.295062 -2.5535603 1.0174572 6.88288 -2.9260962 2.3557246 -1.7528669 0.6794275 -5.207381 0.42216986 3.416223 -1.8591979 -1.6857791 0.9121593 0.8423389 1.1498708 4.242036 3.17381 2.5810418 -3.9895704 5.304291 3.387195 3.9825232 -2.0701218 1.3459215 3.3878999 2.1316364 1.4878536 3.5570264 4.9118533 1.4364359 2.6850562 2.3483396 -0.42702794 1.3171229 2.9976516 2.7384474 -0.8950954 -3.5053794 -4.127909 1.5724096 1.9060959 -0.026155403 -0.6772609 1.6034671 1.7686123 3.7404096 -4.063335 -2.2127378 0.61883307 -1.1902006 -6.362219 -3.1070106 1.7684354 1.0523794 3.372631 0.9045247 0.22727653 1.7944963 0.5631386 0.071058504 1.7236632 2.4755878 -0.21293545 -2.5331054 -6.553525 -3.4916759 1.08889 -2.5937564 0.7348285 -2.3510869 0.41654563 -1.3217154 2.8158405 -2.8783188 -3.5376282 2.0366964 2.9172864 -1.0167046 3.7386773 -0.6235358 4.341663 1.765802 -3.417717 0.68440765 2.379572 -5.059058 1.9477046 -3.317224 -1.8964771 -2.2836838 -2.6604555 2.9819324 -1.209041 4.454505 -1.0508997 0.38002175 -2.7079217 -2.3298717 4.401698 5.115205 -0.4491532 -3.6237717 0.54696745 -2.4619973 -3.5058787 -7.902166 -2.1314764 -3.542115 -0.029343147 0.67560136 -4.8008795 -7.7992916 -1.7499255 8.105274 4.956353 3.7390604 -2.6578605 10.554659 0.03872183 -3.8810701 -10.101696 0.83008593 0.73467976 3.1961672 3.8906262	Bullatantriol is a sesqiterpenoid that is octahydro-1H-indene which is substituted by a 2-hydroxy-2-methylpropyl group at position 1, methyl groups at positions 3a and 7, and hydroxy groups at positions 4 and 7 (the 1R,3aR,4R,7S,7aR stereoisomer). It has been isolated from various Homalomena species. It has a role as a plant metabolite. It is a sesquiterpenoid, a carbobicyclic compound, a secondary alcohol, a tertiary alcohol and a triol. It derives from an oppsit-4(15)-ene-1beta,11-diol.
71464569	1.9224602 2.3318799 -3.9290786 -14.818168 0.7949093 -8.347295 -2.4679081 7.6681976 -7.579631 4.5367246 4.333944 -21.731901 2.2644267 11.679968 1.2228346 -6.230677 -1.3439113 -1.1853522 -13.776823 3.7361941 -14.123013 -8.646182 -5.7311525 -17.884527 -6.1327057 6.5089183 2.4756732 21.911995 -10.347451 -8.15638 -0.4477073 -3.4511807 -2.769811 12.052276 12.686105 10.069102 -6.6482387 7.759379 -7.813417 6.650177 2.26459 -10.400478 -1.5761262 -6.5352592 -14.13597 -1.627358 4.7576632 0.15209118 3.268099 11.022576 6.172195 0.55161524 6.4524527 8.647799 3.7111633 -5.170636 1.782374 -3.4823244 -1.0714588 -6.628521 -7.2669096 -17.788609 7.9429455 20.929674 0.84196675 4.490704 2.8635166 2.261245 -0.7073373 0.27122608 0.5058228 2.5048532 -12.719622 2.839539 -7.0528746 -2.8482265 -8.185 13.476556 8.84336 10.536846 -9.066573 2.2857788 -0.24016578 8.3220005 2.41421 -3.96649 7.2359924 1.2282286 23.554234 -4.2306695 -4.1966443 1.0479295 2.9679384 -2.6120253 0.6321468 7.3538327 -3.0108266 3.5301948 -1.3384333 9.179125 4.404267 1.6386343 -8.768694 -4.042171 -4.992017 5.58217 -4.5381327 2.971745 -0.047090232 10.305774 -9.759999 -3.5484626 -16.597902 -1.6543248 0.14031406 -5.66511 1.799533 5.024523 6.2841034 18.93306 13.816876 6.355703 -8.901114 3.457157 3.7359486 -17.799845 15.885265 16.152676 -5.255162 2.9196134 20.491177 -7.1244116 -14.200463 5.8060412 8.956378 -3.2123773 -2.4516294 3.3045228 19.505009 -0.9553375 -13.452365 0.73527116 -1.4809587 9.683851 11.18277 -22.044487 -4.9274826 7.282502 -14.33527 2.9718199 2.3375 -5.992278 -20.1424 11.047436 -1.9119064 -4.927037 5.8452606 11.81652 11.238164 -4.8632917 -8.802703 4.8831058 -7.1078997 -15.074857 4.052898 -2.7339442 11.952596 12.596918 -4.4277635 -0.09314452 -0.48546544 13.53919 -1.3520335 3.2236245 -4.981785 -9.636205 15.791947 10.034737 -20.605349 -20.626831 9.848723 0.061181456 -6.0351787 -0.1259985 12.746495 5.358657 -5.9756494 7.0486913 5.3814335 14.132052 9.119767 16.276752 -5.4553514 -7.765582 -2.644916 -2.5828888 -0.42214575 3.9496255 4.3635025 0.6129193 -2.434808 -4.582016 7.633283 8.842612 -1.0121624 -7.536902 2.2984738 -2.1152878 8.822975 1.3557465 -3.2263057 1.0906448 -1.2391876 -5.894644 -1.8824444 2.3506787 -4.718866 4.2437477 7.056717 -4.656004 -3.40866 -2.0973825 -8.484892 1.9422426 -25.168402 0.93850154 -1.8170954 0.36808202 -5.758543 6.6684628 5.847409 5.6071854 -5.549482 -8.862563 7.335168 -0.42795968 8.537129 -1.6681167 0.881147 -1.1578412 -4.2444005 -1.1606439 4.2698283 -4.2622533 6.070227 4.946895 1.5225054 -4.412157 -6.535719 4.1952624 6.184798 3.1651058 4.282322 5.1335716 -4.4860115 -5.3791566 8.557171 -6.6625853 -3.016888 -1.3174504 3.0333345 -5.6606407 -7.6555967 2.2704067 6.696417 7.840641 5.7236447 -0.114397526 9.340884 1.4719865 0.01233992 -9.56537 2.3103507 7.8567195 14.07137 0.80785817 4.6398635 6.328712 4.5532036 -7.3777194 -15.219014 -2.393933 -7.759092 5.793442 13.163418 -0.022631563 -0.9454539 -1.0362763 9.309993 4.5064096 11.656113 7.974334 10.177501 -8.722996 -3.418657 -18.176388 3.5017622 3.5217097 3.4225254 4.442702	Caldariellaquinol is a 1-benzothiophene that is 1-benzothiophene-4,7-diol bearing additional methylthio and 3,7,11,15,19,23-hexamethyltetracosyl substituents at positions 5 and 6 respectively It has a role as a metabolite. It is a member of 1-benzothiophenes, an organic sulfide and a member of hydroquinones.
159864	-1.5723563 0.74966526 -0.42165405 -1.4166082 1.0490637 -4.409607 -0.21412405 1.8286314 -0.31286046 2.6531909 3.4620726 -2.6037524 -0.88689977 -0.6831164 1.984999 -3.4224226 -0.5403625 -1.6014352 -4.2782655 2.4928234 -4.0230417 -3.0880585 -2.1511495 -3.6050637 -0.3259799 0.64316165 2.3540015 2.1158702 -3.1020014 -2.5843697 -1.5556717 -0.99702525 -0.4778693 3.9911585 0.93808186 3.10525 -0.5694708 4.1947203 -0.42946744 1.2458762 -1.1968161 -0.124661714 1.3196268 1.1809223 -3.5667527 0.6260068 1.576886 -0.1010451 -1.5354754 4.125618 1.4041367 1.6340526 2.563849 2.4313838 0.8877014 0.7854211 -0.5337595 1.6595813 -0.65284234 -2.2813232 1.7975881 -0.19935109 1.6822513 0.33732182 -3.0635438 0.7074925 1.5122627 -0.006154239 0.6233622 0.745266 1.7035316 -0.10118042 -1.9336588 0.41905612 -1.086334 -2.1582627 -3.0816884 2.1417863 2.3810177 2.630182 -1.1022828 -2.6303375 -2.0863667 2.3767974 1.3628566 -1.5073197 -1.970959 1.2941456 3.0258763 0.14389677 -0.28816482 0.5783687 -1.1044657 2.884655 0.016845033 0.11850239 3.370107 -1.7754503 -0.7969347 1.4993353 -1.3232573 1.2462305 -3.0405154 0.87226975 -0.42908597 0.06718127 -2.3793814 -1.0301385 1.0228484 2.7199075 -5.8532515 0.12441574 -1.1554505 -1.29703 1.5860271 -0.8936725 0.6238447 2.2339838 -1.5563838 5.7803626 2.5973291 0.6793802 -2.2555223 -2.3701663 1.813185 -2.3673723 4.3138533 0.65333736 -0.38593972 3.1205266 3.0758274 -0.40463585 -1.9843438 3.5045946 1.7092222 -1.12445 1.7194839 -0.8860509 5.1679044 2.2033846 -2.4081357 -0.83892614 0.71359855 1.7871983 4.818935 -3.3534129 -2.4928503 3.3947542 -1.8795965 -0.13522767 1.9084852 -2.0285337 0.6956928 0.2432092 -0.31988028 -0.23102762 3.1043105 0.97505665 3.8957248 -0.79635715 -2.886783 -0.2894317 -3.2922335 -0.30976972 1.8774567 -1.6291312 2.698879 1.3627261 -4.004314 0.17614251 1.9532894 2.2248797 1.6548222 0.45704234 -0.55597633 0.1976663 5.4565516 5.1403813 -3.000332 -3.179032 0.75317645 2.2522182 -2.2924006 1.6350812 1.634375 2.5831077 -0.2421944 0.46464968 1.0936586 0.8600552 2.8331652 3.6522198 1.7945987 0.9594996 -0.51208115 -0.39665484 3.1147442 1.4166938 0.14003724 -0.5585208 -2.4499805 -3.7007673 2.694357 3.773749 -0.31649554 0.7187226 0.6125953 1.1103134 0.88301504 2.9481997 -1.3929158 0.44797468 -0.30540314 -0.8257026 1.9163995 0.9406943 -1.4031494 -1.3240426 -0.6549839 -0.18219095 -1.2042595 2.447584 -3.2585819 1.8704442 -1.4096382 -1.4992694 -0.7335534 3.5300667 0.07338311 1.8755848 -1.3219376 2.4030027 -2.1004438 -0.548271 0.8150593 0.93172354 1.8935692 0.094451085 -2.4964483 -0.884339 1.257072 0.7547455 -0.27612635 -0.57740134 -0.43997937 0.07487537 2.969821 -1.7994473 -2.0797262 0.2683234 2.3668005 1.8078719 1.4555602 0.71701735 -2.662326 -1.0174984 1.7074227 -1.7778326 -0.20012425 -1.2093824 1.2996187 -2.9997444 0.23509488 0.3593507 0.22235316 -1.2993965 1.6927264 2.3616872 2.4243488 -0.19018112 -0.5247058 -0.75705785 1.3229587 3.5731595 3.637226 0.03359939 -0.9765164 -1.2916336 2.2019525 -0.92147946 -3.1194527 0.27308768 -0.04733558 1.30495 5.4239836 -2.6454167 1.8143866 0.8640728 4.4510474 0.71820295 5.697802 -2.4439218 3.2884166 -0.76081276 -0.59520584 -3.506875 -0.39117777 0.7805762 4.0740933 1.711837	Acetyltaurine is an amino sulfonic acid that is taurine substituted by an acetyl group at the N atom. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a member of acetamides and an organosulfonic acid. It derives from a taurine. It is a conjugate acid of an acetyltaurine(1-).
7251180	1.4052106 4.0858197 -1.601243 -1.3762165 -1.505343 -2.3842428 -3.5351863 -0.50386167 -4.181901 3.8144946 4.69425 -4.5684114 0.3392498 3.813232 -0.08637522 -0.7822017 4.2530007 1.3141291 -5.8736596 3.0705814 -2.3387027 -3.098552 -1.7338071 -3.4138546 -2.759698 3.1353047 0.4131146 7.5455327 -0.2153673 -3.4555233 0.08534211 -2.6974437 -0.8830891 3.7350647 6.2694483 2.4952478 -1.1608555 4.0462885 -0.94377756 2.6771772 -2.5556579 -2.0584025 1.4173824 -0.8465818 -3.457075 -0.6170477 1.071617 -0.5412486 -0.88480234 3.4638982 3.6438456 0.74891686 2.9831994 2.3630652 1.4446049 0.6655717 -0.3124688 0.30468637 -1.280086 -1.5590712 0.12607856 -4.0510077 -1.0070895 5.7766027 0.35715964 -0.976779 2.458534 2.4840193 2.4579787 -4.233138 0.41155934 0.52850366 -1.4830298 -1.1994687 2.3809474 -1.6740313 -2.3476853 5.6546664 2.1705666 1.6334282 -1.4052682 -2.1704276 0.6922719 4.6919413 1.9219114 -1.3468347 -0.5101286 -1.2870308 5.9237666 -5.9774427 1.5490236 1.5963906 2.3324914 -0.6756219 -2.6516752 1.740681 -1.7608706 0.64571 -0.15211248 -1.4013456 0.94223464 -2.7465158 -4.7403536 -0.7840878 1.0085818 2.0135946 -2.0253866 -1.718307 -0.92536795 5.152323 -3.0624979 -1.5167409 -3.931025 -2.0330951 1.6099329 -0.38604683 -1.1643604 2.4217339 3.1001394 3.7291243 4.1251574 0.7243374 -1.609201 -1.4040135 4.613822 -8.269172 6.355818 5.226627 -2.6902502 5.0557017 4.655859 -1.6908935 -4.2198834 1.9650751 5.438895 0.87975746 4.5790114 2.1368384 6.6783357 4.3452005 -1.1526856 -1.2141764 0.17932439 3.8714943 3.52097 -4.031539 -1.9617072 4.8900886 -3.1598876 -0.3347275 -0.20713496 -0.7208245 -6.8683825 -0.30987328 -0.9763141 -0.558715 3.7387047 2.6402292 6.505643 -3.5779548 -6.889716 2.6987681 -3.0959888 -3.3039033 1.1701286 -2.3576264 4.441188 4.0127196 -3.3226197 0.7713572 -0.7315838 3.232996 1.5323342 1.442168 -0.66541624 -0.29527003 3.1180525 3.6669793 -1.9176389 0.50853497 0.6963647 1.5199715 -4.1876645 0.35711062 4.4760976 -0.8250506 -1.6205776 0.21275389 1.8817492 2.6715932 2.3009095 3.9585896 2.608107 -0.89970815 -0.32475933 2.9871519 4.218438 1.7890466 1.8670362 1.0400422 -0.1964019 -0.6281045 1.9278907 3.1589746 1.8273953 -0.121621236 1.4676654 -1.7055261 -0.023585282 0.74912626 0.6874099 0.76359415 2.9882812 -4.273407 3.3930395 -0.5134395 -0.52343476 -4.671627 -0.0014944077 -1.3877428 0.5266235 1.3470833 -3.6820881 3.1861212 -5.06578 -0.41591626 -2.8380346 -0.3476136 -3.8526602 -0.44390926 2.430501 -1.2256624 -0.13336283 -1.9131006 0.58238494 1.1010168 4.685009 -0.98179454 -3.2065074 -2.9771771 -2.320937 -1.9987428 -2.1214108 0.62773454 -0.34465343 -1.0636815 0.050333768 1.1968116 -2.0329657 1.1983585 6.108688 1.54263 -2.7441034 1.5434316 1.3682649 -0.45975888 5.8996162 -1.8531879 -3.3683412 -2.4178965 0.03205186 -3.186977 -3.1612246 -0.6716553 -2.082444 -0.18314587 2.4265242 -2.3811445 4.240554 -1.0047176 -2.6119652 -0.955011 0.21320173 1.6606423 1.7113147 2.8367834 -0.9508616 -0.944209 0.4811141 -3.73652 -5.465422 0.8569675 0.13657734 1.2301182 2.7961755 -0.7724316 -1.5241466 -1.8545457 4.902592 2.1301312 1.2300495 -2.1003182 5.6257997 -1.1246191 0.62716454 -4.0646544 2.1824927 -1.3412999 0.95361394 3.4675422	(+)-jasmonic acid is an oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring. It has a role as a member of jasmonates. It is an oxo monocarboxylic acid and a member of cyclopentanones. It is a conjugate acid of a (+)-jasmonic acid anion. It is an enantiomer of a jasmonic acid.
13537150	7.061289 7.3179755 -2.2960792 -3.5833168 -6.2443633 -8.450306 -8.774145 0.106292546 5.396377 10.128417 9.2951145 -5.840547 -1.697792 12.472864 3.4571385 0.6757816 14.382933 -2.592083 -13.004125 7.2399564 -3.7982595 -13.69604 -12.592333 0.23509166 -11.477905 -2.2273417 0.50379694 18.81701 0.14222854 -7.534496 2.5774293 0.08152033 -2.4701347 6.561405 13.159497 0.06852177 -1.3593878 8.086294 -3.319542 -1.4049847 -7.214776 7.0997105 14.700774 -2.418439 -0.45693883 -4.8340135 3.3409147 -2.0369515 -2.4038815 6.8745356 9.569136 -8.2515745 6.534025 -0.7636248 3.84788 7.352284 -2.8499324 6.137897 -3.6951072 -0.6874022 8.289105 -7.677971 -4.5733385 14.812708 -6.4801006 -0.6517346 5.082564 2.9998052 4.195796 -2.2960997 -6.139496 2.7566135 -7.6091433 1.5157987 4.4099584 -4.768236 -7.149483 14.842174 5.375076 7.231888 -6.520722 -2.7880793 0.8554879 10.719964 2.0865586 -10.870275 5.8487797 -5.6998158 17.370867 -6.632393 3.537825 -1.3842964 -4.340867 2.9490938 -6.645957 4.896244 1.4517026 1.2554581 -4.96452 -5.1710606 1.5516955 -11.744182 -11.708265 -1.282212 8.208168 6.051896 -8.039943 -13.466566 -6.091543 10.68347 -10.360711 2.9771843 5.9327044 -0.38783598 11.881359 -6.1983395 -2.026144 0.7296009 7.5402284 8.379813 2.2626035 3.213784 -4.567251 -3.0818894 9.128599 -15.789334 13.486439 6.4695325 -4.483229 10.451787 3.978932 4.246956 -12.555998 5.2818193 12.506389 5.3082623 6.739345 3.7300556 11.015032 10.90103 -4.783258 -0.019995905 -1.3535409 4.501397 2.9868355 -7.869484 -6.78552 7.218985 -6.406505 -1.6215888 -2.9136286 -0.6095305 -9.668472 1.9574115 6.064575 -0.43272933 8.095183 5.5053563 8.931284 -4.635225 -11.398997 2.2750764 -7.2586966 -5.6140676 -12.1545105 -3.3587773 15.417358 5.4498763 -11.699899 -3.3396344 2.262598 7.008055 2.6223137 3.1992962 -4.172763 -3.2802694 1.5272623 11.655521 -2.9320998 3.4732656 -3.6597815 5.9140525 -12.755743 -0.88951814 3.4378839 -0.20353824 -5.7471356 1.207422 2.7103834 2.1500573 9.952253 7.047823 5.6196375 -5.4044538 4.646535 1.38535 10.66709 -0.17900524 1.8468136 6.772663 1.835396 -0.10075533 5.3193874 10.48589 6.3492923 6.930805 6.1584 0.45201552 4.04048 9.470283 1.737544 -3.263965 -6.4846478 -9.4219885 2.1848614 4.4532204 0.5566112 -5.36031 -1.6103384 3.6551733 5.899975 -5.905106 -5.835481 0.22605816 1.5770534 -8.866438 -3.3833299 2.7019696 2.7902524 6.1999187 1.3891544 0.09673227 6.220906 -1.3033988 1.9290584 6.5223293 3.2784033 1.189658 -3.7672267 -9.788021 -6.7040787 -1.2770811 -6.5519204 3.194135 -5.4586573 -4.566617 -0.55191624 6.0554266 -5.7027006 -7.9050303 3.7566 1.7922981 -2.366859 1.4982973 -0.9736346 7.871002 3.56818 -5.0340986 2.689564 1.6848218 -6.7553053 -0.030976564 -4.0261145 -0.31443167 -7.2915072 -5.6994677 -0.9311894 -1.3997148 6.14994 -1.2053417 -0.45821625 -2.908058 -3.5842865 10.792038 10.650111 -3.168397 -3.7255442 -2.2347562 -2.8718529 -6.856353 -14.051193 -5.1127567 -0.49027267 3.527996 0.20622182 -10.495048 -11.1685295 -2.557648 10.491833 4.1618958 4.855786 -1.9618416 16.70358 1.5909584 -2.8568187 -16.063198 2.1368203 -4.5880194 2.0296795 8.553526	Digoxigenin 3,12-diacetate is a steroid ester that is the 3,12-diacetyl derivative of digoxigenin. It is a 14beta-hydroxy steroid and a steroid ester. It derives from a digoxigenin.
71296206	3.4190423 12.173416 3.9280698 -6.3666615 2.1992335 -16.175518 -1.0907643 6.102518 2.430005 4.9737864 5.8773704 -9.795734 -4.368452 1.5999953 0.16909204 -3.7841792 1.7033324 1.5355115 -21.039509 5.52044 -9.918529 -11.653949 -4.583261 -13.184091 -9.091353 8.090607 1.7827979 10.055787 -4.8091936 -8.213355 0.99838614 -5.05199 -0.6894932 10.258647 15.744365 5.2832556 -4.970501 17.017202 -1.5750529 6.4049797 -9.627106 -5.5105157 -3.0969403 -4.376383 -11.7869425 1.0450941 -1.6136264 6.305869 -2.1042738 14.599451 12.788825 2.682746 10.313104 4.7234697 13.52182 -6.616522 0.13112989 3.0801945 -3.5319786 -4.665937 1.9755843 -14.71089 3.4947453 14.538267 2.1951945 0.72715306 2.567943 0.010044783 3.447722 -4.739296 0.36850798 2.004245 -10.329269 7.832744 -1.8352729 -1.4462147 -10.413418 10.953929 1.6611905 3.559822 -9.526126 -7.0157313 -1.9729851 6.5414667 3.0539331 -1.2960582 10.289265 6.3703547 15.615691 -6.9906526 1.6563603 3.9012291 4.5034823 -0.20931706 -0.88872236 -0.99447167 8.893403 0.2922627 6.7105346 4.672536 10.700339 5.0126963 -11.517042 -1.8611301 -3.9915185 3.9566195 1.2691625 2.1982033 4.116126 10.445095 -8.733637 5.3198485 -5.871006 -1.5583903 9.230661 -3.5539181 -4.005163 5.3063636 11.176538 10.576661 15.721772 3.5477147 -15.110958 -2.6445532 5.7070155 -21.642052 14.67684 15.16114 -4.614495 11.546795 10.468159 -2.9941344 -9.561301 10.583833 18.470034 -0.023129366 7.709031 0.7063562 20.012533 6.38674 -8.942694 0.4395912 0.5322864 5.604898 21.926884 -17.135248 -6.8909373 18.264482 -13.693565 3.02666 9.732695 2.923413 -12.789232 3.0857732 -4.45297 6.7447457 16.332035 15.635253 22.704836 -4.1709223 -17.605843 3.7042127 -10.498976 -6.988692 9.872789 -1.8004938 20.556486 10.658752 -11.598438 6.4375186 9.790227 15.325866 2.819944 -0.8812797 -3.4113095 -0.1498058 18.773046 10.4844475 -10.003039 -11.363378 -4.19141 2.1223598 -10.163835 0.9867504 6.7138166 1.5796974 1.7756258 -2.4760735 5.661264 6.6867127 5.4182587 16.218082 -0.30548078 1.7621697 -1.0619117 4.0575666 2.9059465 7.220617 2.453847 1.5161078 -7.3504357 -2.2877052 6.5318513 10.230394 5.196246 -4.8181 -0.32351327 1.471329 2.3856106 7.4174166 -1.9426003 -1.9155388 0.516305 -7.875966 -3.7529364 2.920865 -7.654149 -0.19215402 13.579991 -6.2205224 -4.6307116 2.7422726 -4.824896 9.182999 -18.242783 -4.903522 -8.583468 1.786381 -3.2416065 6.703332 1.8570085 4.725211 -4.2134748 -3.828104 0.035953723 0.27912152 17.583134 -0.8015604 -9.253851 -2.185199 -1.994021 -3.1500077 2.4315047 -4.236398 10.24484 3.551931 1.1977557 -4.662396 -2.785719 5.0078015 6.910238 0.6856806 -3.5371428 4.434361 4.9262667 2.461442 4.5771937 -14.997604 -8.4842005 -0.261823 -0.8986171 -7.0722084 1.927304 -4.9376254 8.196338 -1.9332614 3.3790653 -4.575433 10.7664995 -4.8894873 -3.9975097 -1.1535954 2.3574822 0.28939635 10.40547 18.715984 -4.678392 -11.122555 10.136393 0.2784968 -1.0362651 -4.819915 -4.1326876 -2.9608865 13.776165 -1.2862144 -0.059401378 -5.2398443 9.535623 5.4054055 9.631572 -0.81416994 15.235963 -2.4967396 5.4124117 -13.881621 1.7854836 -1.7826685 8.774638 7.456722	1-hexadecanoyl-sn--glycero-3-phospho-D-myo-inositol(1-) is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a lysophosphatidylinositol 16:0(1-). It is a conjugate base of a 1-hexadecanoyl-sn-glycero-3-phospho-D-myo-inositol.
61475	1.3573065 1.7388191 -1.2460213 1.3933456 -1.4429487 -0.94800705 1.2491018 0.0130625665 0.321742 2.517764 4.7502575 -2.982901 -1.0485697 1.2192588 0.86025596 -4.565017 -1.9082801 -1.1933781 -3.606312 2.7855215 -3.8980205 1.8718705 -1.6882892 0.83380765 -0.9752848 -0.1989553 -0.23378533 -0.90379995 -1.5637928 -1.017215 -2.100362 -1.7168567 -0.18305519 2.2017949 1.4154339 -0.3727563 -0.22770157 2.3186734 0.05859866 2.851123 -1.680733 -2.593489 -2.0687976 1.6374452 -0.024665922 1.9576577 4.2494426 -4.4621186 -4.600485 -1.312283 3.7866566 0.6691233 3.6357431 3.144475 1.7788032 2.8744044 -1.424286 0.59507537 -2.9740822 -0.77492404 4.449681 -0.58884823 -0.27453735 -0.8550167 -1.6051081 1.029394 1.1817913 3.8117187 -1.3802872 -0.37181044 1.0823649 -2.7014568 -3.4602642 -1.3981466 -0.23038957 -2.1245832 -0.88205487 -0.064772844 5.1909256 2.8469243 0.89595205 -3.2999952 -4.2973266 1.8761783 -1.9579649 -3.3106863 -0.3081672 3.954723 2.157582 2.4382443 -0.12605704 -1.5997093 -4.221626 0.047401622 -3.1171813 2.7737668 5.8664036 -1.6633042 0.609234 0.8716 1.4349303 -1.2036854 -3.7681842 1.2990307 -0.8190942 -1.8008808 0.3345992 1.3900512 1.7343737 -0.5131084 -5.260688 2.2326016 3.9327908 -1.0135478 2.359256 2.2737257 -0.74007756 -3.5881085 -2.2573576 1.5280643 4.415066 -2.6480074 -3.7150328 -1.7265292 -0.9009833 0.11173278 2.6168168 -0.26734886 0.07938257 1.6280923 0.20558497 -0.41180912 0.045680054 -0.6564099 0.46043724 -1.7076216 6.1621885 -1.6048887 0.55857235 -0.38483912 -2.0730093 0.3842821 0.86292434 -0.7201429 3.642512 2.6319733 -2.117192 2.795636 2.2964811 -0.5381964 2.1696024 -2.3230438 -1.7688751 -2.1293066 -0.5800784 1.21309 2.9714165 -1.0408719 -1.695692 2.7960248 0.70190936 -0.39653584 -3.6840878 3.2305794 2.1073751 -3.8737876 3.6140463 0.7616074 -2.6176484 0.097602144 2.0987008 -0.85606754 1.7364047 0.25277045 1.2568996 0.77978665 3.1800947 3.370159 2.0060632 -0.92285216 -0.16745856 2.7225401 -0.6317983 -1.9870536 -1.0365179 0.6321309 -1.7160476 1.8254122 4.8399644 -0.30960855 2.7027428 4.2342896 0.5380849 2.7959578 -3.3298852 0.11417325 4.433907 -0.19602665 0.4647772 0.8040976 -0.93368477 -4.3076496 3.9535503 4.912274 0.7187417 0.22091345 1.0009958 1.3174468 2.9703245 5.158356 -3.4127257 2.6597996 0.0982894 1.1762762 2.5790565 -0.81991446 -0.7327531 1.2234052 -0.89393485 0.45986313 -0.29380167 -6.4222736 -0.2500443 3.2595015 -1.4970056 -4.7363696 1.0580517 -1.732325 3.2448297 -0.81370264 3.5443592 4.723539 0.70559925 5.014343 0.7981441 0.34460497 0.20650437 0.5470331 -0.13490868 -0.057050943 3.5780337 -4.910166 -4.1417418 0.9907844 -0.12705155 -0.26649812 3.2084045 0.2997366 -3.2382197 -1.1994612 0.29219535 2.0238338 3.295697 3.9804869 -1.3693337 0.37042105 -0.24439299 -3.399932 3.0145352 1.2287139 2.229569 0.18084711 2.7711306 1.3407211 0.115946144 -1.9646766 0.10839648 1.2145389 2.5098689 2.7742157 3.1478605 0.6987829 3.491456 4.835399 5.4581547 -1.9642675 5.127344 0.09122898 -0.19061235 -0.8394256 -0.49400872 -4.8293447 -5.9375167 2.172826 6.879401 -5.204201 0.5937698 -0.6417767 -0.028545737 1.1691889 6.2572703 -4.9483185 5.460022 -3.6236742 -0.33468333 -4.143726 -3.4950848 2.5365696 6.9043384 -2.61881	Sodium thiosulfate pentahydrate is a hydrate consisting of sodium thiosulfate with 5 mol eq. of water. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a sodium thiosulfate.
10004345	7.647303 4.946585 0.9387938 -3.9312053 -6.6365085 -3.9525096 -5.165227 -2.6797137 5.8807726 10.649018 11.945313 -10.267752 -5.5630207 16.88699 5.62454 1.007413 19.307722 -4.6312847 -11.148233 6.6056085 -3.7145824 -17.583498 -10.743825 2.2569041 -11.321826 5.07729 -0.88422674 18.116745 -0.05029566 -10.130456 3.8302436 2.495168 -3.17518 8.075418 15.113867 -0.92323864 -2.7882605 7.541836 -8.234334 -0.6182562 -9.426854 6.2322154 20.86379 -4.8845525 -3.601057 -0.9845445 0.6928569 0.041946955 -3.171997 5.7794957 7.921372 -9.844195 6.645932 0.0023120195 2.6598802 13.730203 -0.33095932 13.121588 -2.2593763 -1.8146831 11.654165 -10.696823 -4.418409 19.151756 -6.453474 -7.2176127 2.928879 5.4694004 0.6576643 -6.1762614 -9.351357 0.5421016 -11.27055 -2.2787216 7.396107 -5.7630014 1.0050311 14.204969 4.948738 5.889438 -3.5297966 -1.8796883 -2.2550614 10.707427 3.763833 -6.137206 4.9163127 -7.3916435 13.953639 -3.2208862 6.8320084 -2.303111 -5.60376 2.5325077 0.021830462 7.853424 0.53029907 6.887358 -9.5138855 -4.459863 2.4794757 -13.799986 -7.493272 3.2704523 7.6154075 9.1502905 -9.021212 -11.872219 -4.3401575 12.315596 -11.925919 9.156579 5.737031 -2.1109495 10.95553 -7.8884034 -0.4895653 -3.390385 7.8936176 12.325794 5.3746414 6.37574 -5.479118 -1.9211704 13.183684 -15.689396 10.927131 3.7826307 -5.293012 10.916144 0.38484344 2.0988078 -13.11816 2.9929616 13.197772 7.1697617 5.0683317 2.9837315 14.409665 10.486287 -9.897945 1.0430617 2.9323795 5.0012193 3.5645037 -10.48319 -11.244908 6.8519354 -5.5452185 -0.37047297 -7.128628 -3.1171513 -9.131434 4.3577547 7.9441004 -1.2636048 6.2460356 7.4688435 11.877089 -5.959339 -5.501668 2.3686178 -7.75044 -3.5450118 -16.564726 2.2865689 14.006095 2.6569667 -9.366774 -5.548153 4.698318 9.347206 0.33965355 0.9318941 -4.2260656 -3.9480712 -1.9944876 9.670277 -2.886166 2.956152 -8.260875 5.9079285 -10.304366 -0.5653404 7.686804 0.28325304 -8.460046 2.7473369 3.1384513 1.7205433 10.802181 6.562799 5.01509 -8.864709 7.7878914 1.36641 9.7863455 -2.5584753 2.5434396 4.6812825 5.1763377 4.6922607 6.9819427 12.366879 5.3781247 5.2385573 9.013295 -1.2592697 4.7610693 8.485267 1.2527207 -0.6503567 -11.342087 -10.173653 3.5749373 2.0063148 0.32859576 -1.7414241 2.23761 3.2051268 7.385753 -8.096536 -6.650262 -0.44661644 1.0362552 -13.976616 -4.2415977 4.322594 3.4598017 9.995994 -1.4892575 1.8601133 4.9792666 -5.565934 2.2151058 3.759482 5.3446894 -0.21715686 -5.1588917 -14.986726 -7.503723 1.4698589 -7.7527137 3.6124601 -8.033955 -2.6466212 -1.8855803 9.054197 -5.2579603 -7.8007717 0.71054757 2.0664635 -4.9219556 1.2399111 2.1295137 12.375148 5.912981 -5.5854955 3.0913966 -0.00300706 -12.654515 2.416541 -7.732706 0.4148647 -3.8098958 -8.048723 5.0763993 -0.62517667 6.792817 -5.8182673 2.2792554 -1.1461828 -5.7576804 14.178954 9.679902 0.7274649 -3.5107336 3.38774 -3.033868 -7.3439894 -13.674095 -3.7686067 -0.22067791 0.36408174 -0.91085804 -7.521938 -16.290586 0.8895951 13.124318 6.575914 7.9599338 -3.4208941 19.84681 6.8161497 -6.858886 -18.291656 1.8579762 -4.5466967 4.330042 9.360962	Primulagenin A is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 16alpha and 28-positions. It derives from a hydride of an oleanane.
4	-0.28690046 1.516467 -0.36519217 -0.8565037 0.033494003 -1.5064684 -1.3148764 0.5582404 -0.7081065 0.22258535 0.5470284 -2.1133296 -0.67437804 0.7056374 -0.9573293 0.4288752 -0.34586716 -1.0927049 -3.4336524 0.71443135 -1.4317129 -1.8539909 -1.0820553 -1.49785 -0.76628816 0.35759476 -0.13302504 1.7280262 -0.31473726 -1.2495099 0.9300598 -1.0838711 -0.72111285 1.434818 1.7839545 0.8539587 -1.382915 1.4541985 -0.86516565 0.61524904 -0.39470923 -0.83757746 -0.6509624 -0.57792854 -1.6503193 -0.4012005 -0.11913237 0.8579163 0.42349836 2.2574744 0.6131508 0.3216961 0.42491946 0.30898738 -0.10055488 -0.019165434 1.9134744 0.14489248 -0.013879633 -1.88609 -0.95321065 -1.6669261 2.16806 2.1132526 -0.43284398 0.005340785 1.4804745 0.7300531 -0.7401875 0.45057413 0.2767774 1.6055287 -1.7355137 -0.0033921897 -0.91416955 -0.2385478 -0.64661276 1.6517761 0.70399904 2.0115287 -1.7104764 0.12647302 -0.32819784 1.4582673 0.8107479 -1.785354 0.61097693 0.6566254 3.166532 -0.51024604 -1.1532699 -0.5488657 -0.6577106 0.17303784 -0.558395 1.1901177 -0.44605392 0.26989684 -0.2679993 1.1929216 1.2100408 -0.20772462 -0.7350338 -0.5805726 0.23993227 -0.3780988 -0.46629715 0.9033464 -0.22677088 0.46973738 -1.1794871 -1.4471092 -1.3138855 -0.032911286 1.0342206 -0.8006709 -0.44259048 0.7563225 0.41157877 1.1808612 0.41058397 0.991777 -1.8587816 0.42698514 -0.40604478 -1.311574 1.8710629 1.8369846 -0.9748513 0.23899777 2.0411282 -0.32991177 -0.91771835 0.88205945 1.085362 -0.5228223 -1.0676924 0.67059207 2.546237 0.32365847 -0.8464077 -0.025901638 -0.7459847 0.9256316 1.8250544 -2.4477258 -1.0270876 2.0400152 -1.7187941 0.52341807 0.46372265 0.0243797 -1.7384653 1.4387565 -0.19733536 0.6399461 1.80885 1.6609802 1.2020067 -0.8645398 -0.8825085 -0.002477252 -0.4559351 -1.9477087 0.46435547 -0.20880859 2.107459 0.7371443 0.34186164 0.37328964 -0.51327765 1.7292945 0.43419048 -0.6055339 -0.52509606 -0.660136 1.9908776 1.3494948 -2.0993714 -2.7641375 0.0750046 -0.33635032 -1.3604205 -0.28888327 1.7347283 1.1329347 0.00069279596 -0.0043706447 1.2387925 1.3774462 1.3766475 1.8210784 -0.020993154 -0.8156335 -0.07724238 0.38952845 0.3476161 1.021721 0.60650456 -0.22772479 -0.3478787 -0.09106554 0.8413854 0.91624284 0.59391844 -0.3876747 -0.1634027 -0.166736 0.4104047 0.057587713 0.4205664 -0.35966638 -0.44941685 -0.4486893 -0.55833995 0.9895061 -0.541924 0.03377255 0.38572738 -0.2532373 -0.2189327 -0.16746812 0.10469386 1.2606243 -2.5610838 -0.579966 -1.2927439 0.20962906 -0.90640587 1.0253123 0.4272495 1.1591772 -0.80331844 -0.30717495 1.066482 -0.037428062 1.3668118 0.2333107 -0.59974885 -0.739059 -0.57589185 1.0394485 0.97107434 0.15768325 1.8445978 -0.22210748 -0.8380717 -0.3760168 -0.5031911 0.08530848 1.1743357 0.3855964 -0.30982244 1.0481153 0.08978636 -0.60802466 0.7120088 -1.4974962 0.18745461 0.71408105 0.75351804 -0.48785606 -0.08139659 -0.21271327 1.32549 0.5488784 1.8292055 -0.24219768 1.1936746 -0.40297672 -0.011902094 -0.18048507 -0.7535367 -0.18930939 2.3608637 1.0356166 0.2601522 -0.55342996 0.17590508 -0.16367298 -0.97529185 -0.9134192 0.019438073 0.5421818 2.0625486 -0.57748336 -0.59133476 0.7849974 0.9151943 -0.0014066203 1.5410088 0.04031623 2.1015599 -1.815724 -0.41029623 -2.8183634 -0.6430515 0.16544868 0.0313458 0.84757954	1-aminopropan-2-ol is any amino alcohol that is propan-2-ol substituted by an amino group at position 1. It has a role as an Escherichia coli metabolite. It is an amino alcohol and a secondary alcohol.
45266835	-6.65612 12.420055 4.6954813 -1.0396076 0.40419444 -36.235607 4.938407 -3.3205028 22.623615 7.4111505 -2.1923196 -7.777005 -20.795368 16.982027 10.887869 -2.2070148 12.105335 -16.660831 -47.009205 20.52512 -12.222037 -30.65883 -19.353228 -6.6204796 -17.684053 5.2613673 2.1142907 11.865812 4.660699 -11.803754 5.3212347 -2.8466766 4.0276723 16.360605 34.211708 -1.3005433 -9.529848 18.779799 1.7613661 -0.33240116 -20.785809 7.5978236 -4.7107506 0.2514994 -4.649734 -2.591636 -2.5964055 11.078895 0.22061515 40.058086 12.723379 -6.2054315 19.39385 -0.6625954 30.562023 2.7122777 -8.991815 19.572163 -7.4648566 -1.1841438 7.6851716 -12.917645 1.2360796 11.087345 -11.666626 0.014684796 8.260376 10.0052595 -0.95204747 -15.616922 0.08825755 7.295367 -22.516846 9.306305 0.60350025 -13.436159 -33.704895 21.182621 -0.060804486 6.7158494 -21.314398 -11.75232 -9.228723 6.6831536 10.520965 -5.2554517 15.317506 1.6936854 13.640198 -6.8549113 -4.625083 -0.4997598 -1.5046962 5.56706 -4.663119 -7.7134185 14.629838 5.999736 4.1236124 -8.533073 18.906145 -5.033006 -24.087975 0.009888545 20.485163 9.207331 -3.0338497 0.3447251 0.7744484 9.028356 -15.325424 12.37674 7.331113 -3.1791332 26.984612 -18.592907 -5.642992 10.491771 19.401255 13.093295 16.475779 6.802026 -18.415863 -7.524304 11.783054 -37.96586 32.311993 13.478269 -26.14 14.497162 -1.1885741 6.2421174 -24.736576 31.72126 39.752014 8.781493 8.831903 -7.411386 26.748358 27.058012 -15.170541 -1.2437999 4.834264 5.9162707 37.686 -10.539658 -14.699299 29.134584 -24.728693 2.8730588 15.306779 8.164365 -17.153751 8.426211 -1.2755419 8.418689 34.061893 15.895225 35.05177 -10.587771 -33.39275 4.440478 -14.428165 0.6278733 9.681321 -3.632755 51.16645 15.939756 -21.244686 -1.8922302 16.738157 23.451614 12.027808 -1.192663 -6.360398 0.87370694 19.733389 22.3247 -5.6534634 -3.4028609 -21.705214 3.6555722 -18.913874 -0.4167796 0.10449573 -9.069943 3.3557496 -13.257836 6.297952 -1.8664579 11.148084 10.403169 5.7458415 12.677461 4.363205 10.364081 2.9780269 1.0308539 4.497867 4.193899 2.8110633 -1.8155227 10.555843 26.38018 9.392834 -0.18453534 -5.365082 2.3116946 -0.6781769 13.769043 3.8530016 -5.872041 -14.544732 -7.8021455 -10.5915575 15.66724 -0.7622769 1.627273 5.6887155 -10.793964 -4.121034 -3.2277997 0.5903376 16.398571 -7.391287 -18.49124 -18.268682 5.0511203 9.742086 7.761233 0.6146952 4.981852 6.007082 2.8266215 -5.761549 2.0277238 19.167068 -1.9630905 -25.797974 -12.524125 -7.354013 -2.0894403 -3.1521173 -3.5419657 16.015804 5.2933245 4.6979203 -13.30973 -3.986456 -8.258155 7.0055947 5.973066 -12.837023 14.200054 12.105188 16.57102 0.6916927 -26.259886 -10.657678 10.357518 -16.016867 -7.9982615 2.460671 -2.5647988 3.3009508 -5.203915 12.427498 9.370116 19.012434 -2.28966 2.137745 -2.7925494 1.8832296 1.0966308 26.79703 23.056894 -3.8509161 -11.56006 12.672949 12.227602 -1.1775849 -6.466389 5.2558575 3.3393633 16.37232 -15.736859 -12.389178 -9.4741125 23.18559 6.6686444 6.2608976 -12.1206045 31.602789 -4.8832664 5.3832507 -27.395021 -4.9678373 -8.774976 13.09673 5.7153773	Beta-D-GlcpNAc-(1->3)-[alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)]-alpha-L-Rhap is a branched amino pentasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and a single beta-D-N-acetylglucosamine residue.
16061046	1.6921057 3.5824683 1.5843315 -4.271608 1.8300489 -4.922513 -0.9633907 5.295817 -1.8247707 3.1432624 1.8649614 -8.259723 -1.6887736 -1.6332041 -1.1550097 -4.7815266 -0.7106595 3.0905094 -9.503895 0.701771 -4.2259636 -5.1156406 -3.0652504 -10.719679 -2.9625874 7.768894 0.82130355 7.5907435 -4.2074385 -5.7510614 0.6948219 -3.431477 0.47603345 5.752834 6.650582 3.4068723 -5.767935 12.308543 -1.6369681 5.067758 -4.000703 -4.58078 0.9663651 -0.65268946 -8.772192 0.52477217 -2.1312795 3.6116161 -0.19808775 7.5114355 4.403236 2.298112 5.119245 4.90588 4.5569477 -4.668065 0.7909279 -0.44486338 0.44871476 -2.6419475 -0.11599076 -8.679557 1.1402498 9.208542 3.3993206 -1.3519838 0.2601794 0.50339234 2.7727342 -3.313429 0.35884553 -0.0019856794 -3.994584 4.642858 -0.6638345 -1.8196642 -2.253673 6.1816816 0.24179938 0.88038814 -5.338477 -3.4888687 -0.69766045 4.86479 2.4153123 -0.06609592 3.638114 2.876479 8.972733 -5.4643226 1.3050965 5.7754183 4.9219165 -0.9554372 0.4138759 -1.8942701 1.8620846 -0.25879592 2.896125 4.8430395 4.16413 2.8183963 -6.63718 -0.6506289 -5.3037453 4.8675613 1.3769888 1.583986 3.7883523 7.5903616 -3.6619802 5.543729 -5.539102 -2.3648336 2.9901614 -2.508088 -0.37741965 2.678548 4.5674515 9.490598 8.978425 3.956441 -7.9012218 -0.9095235 2.9526746 -12.659806 7.533805 8.233244 -0.84827834 5.217276 8.708987 -5.3717604 -4.6392035 4.923723 8.353822 -0.94232655 4.8913665 3.1230133 12.805504 1.5769587 -6.548475 0.89998657 0.924435 5.679827 10.806889 -11.60514 -5.9642606 10.571517 -7.555529 2.3768735 4.0627756 -0.13841058 -6.6431513 1.9639207 -4.4291396 4.5802436 7.6720166 9.684043 13.818844 -1.2090222 -10.91357 1.0581574 -5.737599 -6.206069 6.014165 0.009451747 8.8514385 8.056129 -4.2956686 5.8123865 3.4130826 6.3701096 1.0224969 -0.15545458 -3.2396126 -0.47574705 11.3716345 6.120939 -8.72269 -9.553228 -0.042874813 0.71184975 -5.4408975 0.8797432 5.9102473 3.538289 -0.8845198 -0.8825149 4.5821204 6.504662 3.3977253 9.968646 -2.498877 1.2600247 -1.2244904 3.2995307 0.5007925 5.6607633 4.7192254 1.4052271 -6.7027025 -1.4307498 3.2877376 5.828539 1.6311867 -7.1521497 0.07296105 -0.0050894674 -0.48222706 1.3272288 -1.9577206 -0.53588784 2.649277 -8.87049 0.70537364 -0.7887479 -6.512625 -1.9830695 7.3173 -4.1403527 -2.5527954 3.7613566 -4.663249 6.002097 -14.025639 -0.12979963 -5.5755258 1.3321977 -4.0306907 6.115121 -0.39026466 1.0637622 -4.051694 -3.0336907 -0.830393 0.7707814 10.7793 0.75732857 -4.9127374 -0.6347742 -1.0272979 -3.552233 0.5625597 -1.2297248 3.6931977 2.1943347 3.0066695 -2.851149 -3.3657122 4.6556506 6.3328137 0.029155776 -2.747559 2.824528 1.9363521 -0.4782583 5.6125493 -8.665025 -7.6719046 -4.89293 -0.35020524 -6.8897285 0.07483192 -2.1037567 3.582795 -0.8369584 2.2887425 -5.359854 6.8522086 -2.9402325 -5.155397 -1.2773741 2.7328684 1.7237188 3.457314 10.278305 -3.0130434 -5.2888126 4.500196 -3.0137808 -4.216632 -1.6147596 -0.906093 -3.2467813 7.469581 -0.41800523 -0.51374525 -1.0280669 8.356927 4.5967674 6.9691854 0.48791814 7.0274935 0.43974027 3.4370947 -7.5688953 4.7744145 -0.9933905 4.8943686 6.349874	(9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid is a 9,10-epoxy-18-hydroxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have S- and R-configuration respectively. It is a conjugate acid of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoate. It is an enantiomer of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoic acid.
131953100	5.7327423 14.297533 7.37396 -15.193975 2.002625 -13.533983 -6.9456816 10.708261 -8.914701 8.733687 16.25822 -14.248839 3.5038297 -4.2663817 -1.9767346 -8.355941 1.3235652 12.5049715 -22.114218 1.6919975 -10.581592 -6.7797956 -0.24991119 -23.736977 -7.938459 12.641174 0.77243567 19.954166 -12.095227 -13.063297 1.829691 -10.995637 -5.179376 11.4944315 19.609674 12.462999 -8.061992 26.951586 -3.3188946 11.640379 -5.0031815 -16.69594 -3.1807637 -9.119877 -20.997986 1.6926745 -2.53185 7.6638694 -3.7236447 12.44889 17.632952 7.67607 13.492267 10.36601 11.066987 -15.566311 1.6877861 -1.7951899 -2.8047595 -8.71612 -2.2268147 -21.178339 3.1625123 25.817467 9.334431 2.3133397 2.6785038 -3.436677 11.407373 -5.636059 0.50888216 0.5945138 -11.694646 10.9617 -5.435842 2.4674916 -6.7355766 14.546975 5.0941477 4.79227 -13.139622 -3.2006009 0.32642883 13.339239 4.121955 -0.11463785 9.010994 8.545109 26.181551 -13.770119 4.877178 9.882371 13.019564 -3.354036 -1.879669 -1.2336519 6.6710677 -0.44350234 11.517052 11.927158 12.85253 9.247712 -11.9275 -2.9878905 -18.627314 7.7875004 3.0354564 0.7592803 8.187715 18.951502 -10.491969 6.5915647 -18.36604 -4.470332 4.2581472 1.7450767 -8.886545 7.356238 13.657074 17.339664 25.566456 5.903903 -12.198102 -0.91174954 11.324385 -33.855762 18.973475 26.475779 0.52499986 17.321976 22.309898 -12.157036 -10.732561 10.987594 18.6446 -5.5058126 8.892378 5.7763896 29.524658 4.1477017 -13.156948 0.74697804 0.80261606 9.912791 24.75937 -32.414738 -7.8414793 25.31336 -19.333748 2.587143 6.207152 1.2462294 -18.297522 4.3345795 -8.186728 7.741639 12.254494 23.51479 32.642063 -4.5596137 -22.96535 5.2665324 -12.156258 -14.673118 15.995004 -0.22084656 14.814417 18.082756 -13.341825 15.827609 10.598386 18.405552 -1.7197027 1.7790966 -6.3951054 -1.8805885 30.239075 11.447897 -20.224834 -23.20803 1.1314015 3.186712 -10.480475 2.9780734 13.486994 8.496584 -2.8078506 1.4097966 11.272644 15.588723 4.959933 28.955072 -2.955678 -1.9944962 -0.8684105 3.794229 6.957137 12.102029 7.7491546 3.916898 -13.869488 -1.3475741 9.116969 9.0857725 6.831859 -11.659097 1.3210359 -1.0145683 2.4796472 4.3659344 -9.421471 -1.331835 8.510977 -17.822365 -1.2730639 -1.9685107 -10.290285 -3.7558966 22.65137 -7.049569 -8.052066 13.463267 -11.430287 12.136585 -36.29488 3.9677882 -12.203971 1.5948439 -11.9756565 12.812947 4.724411 6.8123646 -9.882605 -11.510746 4.162257 0.674533 25.748772 -1.6577317 -12.409569 -1.952938 -1.6304183 -4.533671 6.6192265 -7.572036 8.526177 6.8583417 1.8892767 -3.978511 -6.984691 18.140032 13.646212 -1.1843755 -1.9749482 1.493412 5.9809737 -6.3883433 13.830926 -16.889217 -13.232123 -7.1174135 4.764343 -12.113524 0.32313904 -8.274022 13.799946 -0.8713444 2.8740876 -9.657125 16.232315 -9.078434 -9.691327 -5.2261133 3.4802716 2.428965 6.1017604 28.125925 -6.9277697 -12.240995 14.881792 -7.0420833 -8.267395 -0.22303256 -8.733691 -3.9746437 18.848186 8.152868 3.5474014 -7.7172737 13.698566 10.27024 16.961517 4.1018853 13.802909 -4.1130705 9.908556 -14.173162 6.578112 0.85840917 7.4328766 11.36472	(R,R)-bis(2-oleoylglycero)-3-phosphate(1-) is a 2-acylglycerophospho-(2'-acylglycerol)(1-) obtained by deprotonation of the phosphate OH group of (R,R)-bis-(2-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (R,R)-bis(2-oleoylglycero)-3-phosphate. It is an enantiomer of a (S,S)-bis-(2-oleoylglycero)-1-phosphate(1-).
121738	1.6317726 3.1084228 0.5817715 -4.2516384 -0.2891832 -3.0657916 -2.2624707 2.780042 -2.8963997 1.8261298 3.594244 -5.342456 0.89675236 -1.3752346 -1.6312916 -2.400813 -0.4047013 1.6579971 -5.751684 -0.464702 -3.817928 -1.7810148 0.19250776 -6.426677 -1.8408793 2.126685 0.13220629 5.609384 -3.677413 -3.9197028 1.1122661 -3.5306256 -2.2452602 3.850927 4.51355 3.1141047 -2.8088293 6.779806 -1.5485924 4.0087585 -1.133897 -3.5772095 -0.7443335 -2.9488046 -6.241427 -0.97025263 -0.65608895 2.271532 0.4591624 4.425343 4.5764594 1.9263587 3.0277832 3.5529964 2.2770915 -3.2997882 1.9456544 -1.5004047 -0.75263894 -2.2943444 -1.7184277 -6.8550725 1.6533303 8.100859 2.080823 0.8867423 1.3690839 -0.26419428 2.543124 -0.54365337 -0.6840233 0.5821496 -4.7763786 2.14088 -1.7797468 -0.57283187 -2.3401217 4.048272 1.3211908 2.4141574 -3.3934443 0.019222468 -0.772561 4.6976995 1.7041054 -0.84204304 1.9571264 2.19451 8.198376 -4.1463184 0.5780623 3.0907006 2.2989798 -0.24622211 0.05965489 1.0480381 1.539184 0.64917725 3.0006588 3.6429563 2.6483648 1.3462954 -2.3604681 -0.069520764 -5.146789 2.2187653 0.25649574 -0.16149637 0.40092552 5.176664 -2.294245 0.8526658 -5.655233 -1.0303222 -0.11938177 0.34102044 -0.5413868 2.8517866 2.9751172 4.9307995 5.770315 2.0944517 -3.0297756 -0.14122273 1.6711423 -8.628363 5.055376 6.559337 1.7042012 3.7534955 7.7221003 -3.8386662 -3.5687716 3.2339008 3.8667727 -0.6756513 1.5245225 2.8785336 8.516319 1.0404612 -4.530903 0.10984689 -1.7801392 2.5400777 6.306958 -9.841241 -2.818438 5.5546565 -4.729535 0.8839946 0.9437042 -0.28612208 -5.2479177 2.471947 -2.252906 0.61838603 2.9815636 6.1941247 8.671902 -1.5824986 -6.433965 1.185066 -3.3814898 -5.1459785 3.5395665 -0.010187015 4.48227 5.457074 -3.8140993 3.5983708 2.5840058 6.2938633 -1.1170789 1.6670909 -2.1200836 -1.4242833 7.4863596 4.4337163 -7.7224503 -8.249523 1.5173261 0.8697604 -2.7330313 1.5565418 4.36836 2.5289598 -1.5517181 2.165195 2.068028 5.8282413 1.40804 7.721121 -0.85024 -0.94343317 0.4186068 -1.0811242 1.6257696 4.7453804 2.6831708 1.4203827 -3.7048357 -0.40911233 1.6270034 3.6224375 -0.08273567 -3.1684139 1.3029819 0.55161417 0.19485737 1.3293896 -2.3442514 -1.7833657 2.08638 -4.8139524 -0.10156661 0.35566956 -3.505155 -1.2791184 5.036834 -1.0110936 -2.1158352 3.0003462 -3.8359091 2.994608 -10.706849 1.5778236 -2.392393 1.3231823 -4.553972 3.6263137 1.5633532 2.0033774 -3.6330054 -4.1325164 1.8062456 0.8063392 6.5619264 -0.21552235 -2.6381855 -0.22642864 -1.3513392 0.29307723 2.9469929 -1.1752044 2.0931203 1.3171873 1.3894341 -0.6506873 -2.3258193 3.1945724 3.5316043 -0.42138988 -1.1500856 0.1789213 0.8418605 -2.1112385 3.1533287 -3.2614453 -3.1514146 -1.3992374 1.9221466 -2.9287217 -1.131287 -2.3417373 3.6611173 0.7956835 -0.1469975 -3.1020865 3.9330747 -1.855267 -2.015733 -3.3770092 0.99239 1.9417121 1.8279946 5.516478 -1.344182 -1.6259754 3.9339542 -2.0516586 -4.023222 0.038092308 -2.115858 -0.13726607 5.7693796 2.5316918 0.9041037 -1.3836964 3.8773642 3.1239793 6.3230495 2.1156929 5.091398 -2.0057473 1.5639896 -5.513882 1.6202393 -0.49192816 1.6541255 3.3434272	Isobutyl decanoate is a decanoate ester obtained by the formal condensation of the carboxy group of decanoc acid (capric acid) with the alcoholic hydroxy group of isobutanol. It has a role as a metabolite. It derives from an isobutanol.
44563327	6.3954134 8.668725 -0.7288745 -2.791614 0.85237765 -7.9272933 -7.2703295 2.467467 -2.2769208 7.7821736 11.82019 -6.743307 -1.8319799 8.313955 2.771713 -0.8620563 7.172342 -0.85966784 -11.817856 8.458181 -10.596377 -8.159259 -9.850503 -6.969556 -8.030983 5.914709 -1.6458066 15.378071 0.1465508 -6.703647 -0.25713032 -0.12656844 0.6283938 8.668677 8.899872 1.5307373 -0.5088101 10.171937 -1.5990298 -0.42375445 -9.839544 -0.4876632 5.77454 -5.1530237 -0.3647644 -1.6837109 6.6810374 -7.1559486 -3.806863 3.564377 9.0551405 -4.786058 8.130284 2.2610414 6.883701 4.5349255 -1.7228856 1.5873115 -7.160475 -0.98009026 0.97828406 -3.3202686 -1.074729 10.351036 -0.17932397 1.428884 2.2750866 0.024109438 3.4560738 -1.5193658 -2.8435674 5.519707 -5.162285 1.3907697 0.9675507 -4.2345214 -5.318975 8.718392 9.547304 5.758495 -1.8904991 -4.3223896 -2.0157375 3.101553 1.7462068 -7.0170565 6.66665 1.3701144 15.221553 -2.7373552 3.0755417 -1.3466539 -3.522512 1.2623118 -5.970217 4.3342085 1.2313724 -0.84576696 0.026548505 0.3739112 4.61007 -7.000526 -10.410665 -1.3705446 1.9135778 2.7923849 -4.334258 -9.815531 -2.3454237 12.357346 -9.733024 -3.0122523 0.10859466 -1.187432 8.418462 -4.3543625 0.71869624 1.6369007 3.03411 7.943478 6.8597374 0.0029252842 -9.208329 -2.742984 10.164167 -15.652186 13.552885 7.700107 -1.7058294 9.688989 8.560027 -1.9575818 -13.392253 8.325658 11.106785 6.9966235 7.981489 0.1509743 9.563374 4.97381 -6.100233 0.9201481 0.66401774 3.927576 3.9150786 -8.905466 -3.1546676 8.4327965 -7.693273 2.7266707 2.160153 -1.7051109 -8.215994 -1.2843426 2.2500439 -0.61593866 9.573575 2.488469 6.558509 -4.9535937 -8.216607 2.4771562 -11.234789 -5.6788564 -4.3662405 -5.670286 13.132578 6.2153964 -9.2115965 0.017266467 1.1965351 3.595142 5.081813 -0.41012737 -0.49209875 -7.2287774 4.517776 5.501812 -5.181632 0.304252 2.089897 7.1655884 -10.041534 -1.8863089 5.73935 -0.41699493 -4.135047 2.3082016 0.0967881 2.4872868 9.437036 6.7714033 3.216016 -2.5492387 -2.9257965 -0.9188423 6.9103255 0.03757158 -1.448736 2.3798738 0.9393381 -6.372542 6.503932 6.2801857 6.5834208 3.572976 1.1107357 4.0974016 2.0182166 8.415287 -4.900568 3.2374141 1.3590698 -5.6911373 5.5293865 2.1212378 -2.8666947 -2.4315412 1.388325 1.9454515 4.312999 -8.972524 -7.234318 1.3142322 -3.1952457 -7.619259 1.9416101 -3.9348438 0.67663324 0.40851593 1.5417641 4.0405297 3.0746508 -1.3553613 0.9173776 5.7950764 4.657032 -0.80599624 -1.7518717 -0.9247043 -2.2284448 -2.7731874 -3.3765187 1.7044353 -3.9156651 -3.9605591 4.183014 5.298056 -4.190298 -2.4284647 3.2419913 2.6948118 3.1994724 2.5653596 -3.5055463 2.6307902 5.8057623 -6.9313774 1.2839292 -2.0492008 -1.1455991 1.3822669 -1.783876 -1.2103115 -4.7774525 -3.9092267 -0.82456887 -2.860419 6.60491 1.4497675 -2.1667762 -1.6066829 2.8457475 6.061702 15.853858 -4.496257 -1.8246356 -4.1235886 -2.1970272 -5.0132184 -9.36575 -12.263416 -5.3507056 1.9857666 2.9387887 -5.980694 -1.4064078 -5.6488686 6.81104 2.2223687 3.3333633 1.5329165 10.46237 -3.1449823 3.632923 -8.415047 2.4961278 2.5714214 3.8566298 6.7865305	Estramustine phosphate(2-) is a steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of estramustine phosphate. It is a conjugate base of an estramustine phosphate.
15560227	-1.4683558 4.536276 1.7424363 -1.0452933 -1.0119965 -8.307143 -0.19753177 -0.4183859 3.7981682 1.161525 -0.29116422 -2.4524186 -4.2024865 2.7811124 0.9061981 0.16607466 1.6329514 -2.603162 -10.296787 4.4982176 -3.0000095 -6.0647655 -4.3676844 -2.713804 -3.0277286 1.8173932 1.1201769 2.4586926 0.7297499 -2.4876802 1.7512476 -1.9209529 0.574453 3.499118 6.802652 0.7711475 -2.137803 3.8831313 0.0047040433 0.163224 -4.7064843 0.8187869 -0.70632106 -0.1134256 -1.8121326 -0.22087029 -0.5050569 3.2838292 -1.4177761 8.518603 2.6244402 -0.729253 3.4833577 0.038986225 4.444012 0.6047875 -0.43942767 4.5359235 -1.0935875 -1.1636474 1.5441229 -3.6968915 1.6910864 3.453222 -2.0527678 -0.71175957 2.953812 2.005587 -1.0463741 -2.4320974 0.3109183 2.6836581 -2.7395551 0.9976215 -0.023547277 -1.9150015 -5.0369053 4.6263666 0.043624766 1.1126511 -3.6777635 -3.0226028 -1.2627076 1.0718999 2.4169986 -1.4186572 4.479916 1.4801071 4.3301835 -1.0270284 -0.1261785 -1.8048459 -0.72514325 0.6422188 0.12155355 -0.11055726 2.4654045 1.4892707 -0.5614992 -0.9945639 3.764175 -0.45957726 -5.3252254 -1.1640692 4.456518 1.0351119 -1.0145545 3.640083 0.70298207 0.73041344 -2.773945 0.9913391 1.4480045 -1.3708346 5.84363 -3.8458138 -3.056643 2.228505 4.1723905 2.731377 2.760289 1.693897 -5.702202 -1.663818 1.7182162 -6.149483 5.15142 4.4811177 -5.2324934 2.5708168 0.068972655 2.1981277 -4.641433 5.2351007 8.80601 0.61485684 1.5531356 -0.92156947 7.026612 4.3583937 -3.119015 -0.21596485 2.3022645 2.359023 8.257005 -3.526326 -2.756113 5.5962563 -4.485046 0.44272208 3.1433408 1.5610919 -4.610317 1.6407775 0.27479228 2.194269 7.760713 4.0655913 6.7117 -2.3850853 -5.9367075 0.31486875 -2.9606328 -0.8700524 2.1559007 -0.66964006 10.667623 1.3660204 -2.8352714 0.6750989 2.451948 4.08524 3.065849 -1.4563231 -1.6954968 1.4083321 5.9814777 5.7755055 -1.9070368 -0.36245725 -4.31155 -0.5724164 -4.7738996 0.59078467 1.0400933 -1.3250605 2.214869 -2.3879051 2.2526162 0.47243005 2.9426856 2.8371143 0.70772326 2.5165083 0.60650456 3.3627117 1.9875009 1.3241893 0.93065685 0.20689484 1.0981082 0.23123577 2.69243 4.6752667 2.7550602 -0.5693778 -0.7643998 -0.9099324 0.16428977 2.4507947 2.4124012 -0.07324671 -2.8269725 -0.55551827 -2.0037298 3.0642004 -1.0240364 0.7036949 2.674057 -2.802864 -0.36472234 -0.8662797 0.1043109 5.162911 -2.9898527 -4.1027093 -3.1883543 1.657451 0.7207023 1.508043 0.62409437 1.150813 1.0272378 1.0767754 0.022356018 -0.97544193 4.09167 0.7615112 -5.3317127 -3.0514643 -1.9674243 -1.4985188 -1.1853657 -0.36915296 5.2426434 0.9813769 -0.19894837 -2.3634942 -1.287396 -0.51177055 2.5884676 1.9031546 -2.5554671 3.0663936 3.1922417 2.239868 0.77519673 -5.723323 -2.6297407 2.227031 -2.749876 -2.2977858 1.736783 0.6210656 0.83520883 -1.1931827 3.285364 0.9485434 3.6828551 -0.99123144 0.71261704 0.53814685 -1.6097546 -0.41968575 6.3622155 7.275526 -0.33945405 -2.8479147 2.3304203 2.3351355 0.18821402 -0.368923 1.1979209 0.32530707 4.7536464 -3.132034 -3.6130254 -0.87787 5.1312675 1.7047395 1.3342359 -2.9676528 7.7722316 -1.997687 0.57054716 -6.673342 -1.0752467 -2.1011963 3.375744 2.0567946	Beta-D-altrofuranose is a D-altrofuranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is an enantiomer of a beta-L-altrofuranose.
441777	-3.9349236 2.4685643 -0.895273 -3.3059978 0.53022814 -8.592854 -6.8221436 0.07236588 -1.5508463 0.55395955 9.761111 -9.869393 1.5505077 15.530608 9.822236 1.3553661 5.488004 0.33850452 -13.656926 6.815815 -3.1714497 -5.5544624 3.5778582 -7.2466116 1.4957391 -0.4087955 -1.620547 10.101262 -2.826213 -1.362816 1.1518933 -0.5285047 5.3849287 4.6184187 -0.40538773 4.4564843 -0.3761651 2.2531307 1.5032992 -3.2411494 -1.807873 2.3834956 -1.6273241 -8.509766 4.746173 -4.3396297 9.2902975 -6.3034983 3.5555763 8.684271 6.980448 -0.8540029 3.6903133 4.4132743 -1.3261465 3.1579604 -7.520244 -3.4198987 -3.8200111 -1.9847068 -4.6641498 -3.7401447 -3.946959 3.5554576 0.38286713 -3.6469743 1.3598616 1.1647435 -1.3942544 4.995974 4.840658 -1.263734 -0.7353504 1.9079943 -3.5829504 -4.1133194 -8.812466 12.539648 9.454632 8.304862 1.1974511 -5.3126283 -0.4858485 -0.7538014 1.9936926 -1.8025094 -2.0050185 -4.6887007 12.76905 -4.165934 -1.8403513 -8.201876 0.69893795 -0.5601097 4.3690267 2.337094 2.6809676 0.8591671 -4.703509 0.81102586 1.3191022 -8.820596 -8.801375 -3.4810305 5.4337096 2.2317147 -0.6631673 -6.23297 3.654396 -1.507402 -5.653844 -2.6448154 -4.506019 -0.91887486 9.535649 -4.823227 1.9982005 -0.62041485 2.6623487 6.5938396 5.669069 -0.10720234 -5.399439 -1.7073579 9.379151 -8.666248 5.168833 6.750956 -6.792164 1.4748776 2.052689 1.6168866 -9.687416 -0.7587348 11.796173 7.350325 -2.7949843 -5.1487026 4.776952 8.285248 -5.1230183 -1.9299943 -3.3092165 3.843312 12.019496 -9.185193 -1.6523578 -0.33545065 -6.53518 2.3875194 9.946886 -3.1969917 -15.764756 3.9531178 -3.9007213 5.522173 7.1427073 0.8352237 -0.23413648 -9.119439 -3.904612 0.75029117 -1.0198667 -3.116278 11.441716 -3.9252913 11.402423 5.685785 -1.8845819 -4.7456737 1.1190499 3.162731 7.146824 -2.7740753 3.2119863 -1.1346285 5.274172 1.5130208 -5.382022 2.7730193 4.4914093 -2.233232 -9.637311 -4.4370847 5.0090046 -2.909686 -6.7742043 3.655038 -0.56647676 2.3064728 4.0790763 -1.973424 1.8914874 0.09590641 -7.5284076 -0.9810882 4.038144 -3.9116182 -1.2549521 -2.6057048 3.553339 -8.34441 3.3864648 1.616107 -0.80015534 -0.5685892 -3.125087 -0.6846827 5.743331 2.6848745 -3.079083 7.2671785 0.062671155 -0.46135175 4.4134827 0.8878397 -1.5160832 6.7429056 0.0048044324 -4.162402 3.8803685 -9.274336 -5.8936834 -1.3640609 -6.2838616 -1.8597391 8.520328 -3.4292881 1.6265191 -5.96247 4.868237 10.856009 2.5202365 -3.230641 -4.3847733 -0.33009437 -3.6283736 1.679542 -0.6557907 -2.6344607 1.0436546 -6.373049 -4.415012 -0.26840085 2.1942441 -1.3179742 3.1299734 -1.4286156 -2.2939658 1.9942408 -1.1534772 6.3262405 5.7287006 1.884476 -4.2825065 -0.6058017 1.8113033 -6.862897 1.9584126 -6.150647 -1.2988858 -6.0583625 -5.657589 4.8833795 -8.081399 0.55834603 -1.6285574 1.3181423 -0.26014465 5.8756747 3.8074226 -4.75159 -0.6810825 12.1363325 10.249066 -3.0801861 5.2388573 6.665552 4.539324 -0.066964224 -9.904042 -7.848495 -6.794888 7.5131493 7.407469 -5.6817675 5.879344 -0.969621 7.1777997 0.9625553 0.2625124 1.3530756 7.9536724 -2.9104352 3.2890775 -4.0589466 2.0993223 -3.338748 3.010661 5.154649	Rosinidin is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has a role as a plant metabolite.
126843504	2.3042185 7.338957 2.5910892 -2.8191836 -2.65587 -8.581897 -2.2854135 3.5207953 0.14201921 2.0842733 5.9801803 -4.626318 -1.726024 1.4784533 -0.8049639 -2.0606968 -1.93185 -0.50602114 -7.7470946 3.1072319 -7.4846616 -6.4649405 -4.0915475 -4.0238314 -4.7414246 2.7926815 1.2486932 2.784403 -2.5869243 -5.6719604 -1.3579321 -4.0307226 -1.139457 3.2573106 5.0514035 3.5021515 -0.318063 4.2492394 -2.7115138 3.5876312 -4.8722463 -0.7609777 -1.5104532 -2.4856656 -3.266627 3.002104 1.9062388 0.8997476 -3.2605824 1.5368361 7.669051 0.17700522 2.987222 2.777813 5.248465 -0.6829984 1.9464266 0.67916 -3.6870747 -1.9291925 1.2595444 -4.232239 3.007869 3.6812432 -0.070217535 0.95494056 3.7870884 -0.44699138 0.6084061 -0.386158 1.7719436 4.5851703 -4.7063613 -0.041252214 -3.3715975 -0.143551 -4.9433074 0.42563078 0.6233365 2.5359845 -2.4748573 -5.069307 -0.8410713 -0.27629966 0.6714806 -3.483157 4.1248255 5.0697346 4.297842 0.9978897 -1.3004553 -1.9920964 0.09372542 -0.0034279078 -1.5771621 4.2921753 3.839885 -0.3058187 -0.78240496 0.70045894 4.810038 1.1521317 -3.873068 -3.8285625 -2.1028955 -3.9443855 -2.2733748 1.0643958 1.3706101 2.1832058 -2.9835038 -4.220051 -2.6174438 0.46295613 5.300543 0.42923674 -1.7938007 -0.7994231 3.824882 1.981384 5.032183 0.2581895 -8.069726 -0.29646423 1.7335749 -3.7517889 5.505473 7.6268935 -0.8956156 2.2133317 3.4513984 1.862002 -4.6665483 2.716934 5.8727827 -0.2980997 2.1192484 -1.2856704 7.880272 0.0700573 -0.7569685 -1.0970315 -0.84239787 4.28647 7.0553117 -6.3495674 1.0497851 4.933136 -0.89954305 0.8613608 1.8749498 1.498556 -7.134408 -1.4960432 2.0374806 2.1458306 4.922966 4.5962386 4.502645 -0.92456895 -4.208508 2.0255747 -2.5293243 -3.621491 2.1461957 -3.065061 6.254413 -0.09233579 -4.187835 2.4693696 1.5192982 5.748988 2.1853971 -2.4566317 -2.164042 -0.6640253 7.57646 5.4192266 1.5918418 -5.833867 -0.7184756 0.22740002 -5.0212865 0.74090445 0.7585687 -1.0403484 0.31479436 0.04370317 3.4796782 2.4799464 2.61264 6.5862856 1.4085462 -0.9471245 -1.9521974 1.4059279 2.6483064 0.98060745 -2.935597 -2.1491013 -4.3277392 0.5401027 3.8385565 3.759354 3.1801984 0.6500669 0.035868675 1.3074734 4.0021124 2.949546 2.1724606 -2.1242175 -1.1829132 1.3902192 -1.0627476 1.4538761 -2.1267526 0.9915393 5.5044456 -0.28077003 -1.8418645 -0.50469166 -1.0696671 2.775873 -5.2916727 -2.901752 -1.0394266 1.0126698 -3.5163817 2.0442576 -0.13519867 4.189857 -1.6441149 0.08082847 2.9294496 -3.8483768 3.853984 -2.1723914 -1.8498552 -1.8295221 1.9176154 -0.02214361 0.57265097 -2.9240968 6.9646587 0.20585246 -2.0859249 0.8930097 0.26193795 1.5314937 3.7472627 1.6312386 0.30504414 2.9406903 -0.5286517 0.006945677 1.5947193 -3.9008455 -0.2844442 1.2178099 2.8738954 -1.8283632 1.049171 -1.4557784 1.3671515 0.5333102 0.9787682 -0.20604382 4.242389 -3.9360695 1.6385117 1.3424927 0.74930143 -0.6259726 7.177346 5.190216 1.0930358 -5.781809 -0.23765072 1.1985735 1.500228 -1.8140507 -2.7414136 0.32923168 6.3408923 -2.0680063 -0.48525617 -0.5380755 2.9544518 0.94386756 5.845964 0.30815086 4.821833 -5.973171 -0.20139669 -3.9251542 -4.4734473 2.0495515 4.389388 2.9470358	5-phospho-L-arabinonate(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-phospho-L-arabinonic acid. Major microspecies at pH 7.3. It is a 4-hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5-phospho-L-arabinonic acid.
8307	-0.6225226 0.8105323 -0.99355763 -1.3388066 2.7538934 -2.1339362 -2.352113 0.7736719 -4.017907 1.7394584 4.5990105 -4.461087 1.4598879 6.200851 3.531321 -1.8175883 -0.10667907 -0.4377873 -6.8286076 2.1907685 -1.8652464 -2.8203068 0.005473301 -1.8850483 -0.04696907 1.1283555 -2.3615384 3.8555481 -0.6622552 -4.6999555 -0.63735116 -2.3598187 0.4403025 1.4505833 0.93357325 2.0175087 0.43233672 3.7279532 1.437045 0.11074905 -2.3036618 0.12751338 -0.407699 -2.245189 -2.0903873 0.11279536 4.9182954 -2.8101168 1.0550414 1.4735308 3.600638 -1.083536 2.6624966 0.09517479 0.6280699 -0.647206 -2.1453478 -2.4710193 -2.555106 -0.9800038 -0.7145487 -1.7961699 1.2220974 1.9201518 0.16107449 1.7071388 -0.683655 -0.9372181 -1.4771605 0.30312514 -0.40374377 0.5861446 -1.3456527 1.4650952 0.13663611 -0.3692069 -3.0181787 2.8600826 2.4845932 3.1927981 1.573919 -0.3270256 -0.42367053 1.4041018 -0.9879436 -1.1963903 2.012246 -1.9083918 4.8114443 -0.22664355 -1.1655722 -3.3494046 1.0256038 -0.92377824 0.5684616 1.9050654 1.2663193 1.1773676 -1.9131478 0.21010217 -0.55562145 -2.174268 -1.6008323 -0.045788303 -0.7709363 1.0046242 0.32604408 -3.1690726 2.21913 1.9114748 -3.390476 -1.5552183 -3.2932744 -1.5032796 3.6002607 1.399254 2.2514029 0.49739227 0.32943422 2.9642096 2.309407 -0.9601943 -1.871799 0.39135605 3.3038585 -6.6813264 3.0211601 5.172531 0.5650847 2.081857 2.7075853 -1.318324 -3.815623 -0.60546696 2.0463266 3.3195505 0.18903092 -2.1435966 2.464686 1.4189844 -2.4956367 1.7429538 0.36128584 0.87580776 5.9128146 -3.399923 -0.04888936 0.8990963 -3.7405393 0.93863946 4.156609 -3.142098 -8.996637 1.3259811 -2.6248245 1.5313464 0.6047525 0.78478885 2.0407238 -3.2099066 0.14466602 1.8325775 -1.964081 -2.2562542 4.199959 -1.177369 4.0455112 4.0456095 -0.5826193 -0.30008888 1.9448376 2.6262178 2.595574 2.0633273 2.0367527 -0.7300071 4.792208 -0.007302977 -3.7907746 -1.1874171 3.1553054 0.8062697 -3.466837 -4.004534 3.0352113 -0.10205582 -6.4563003 2.3775353 -1.5354248 1.4597656 5.369854 1.8923584 -0.7856782 -1.4435893 -1.5821813 -1.682154 1.5305047 0.86911404 0.1964579 -0.13234146 1.2233002 -4.744987 1.1781901 0.04854191 0.9064462 0.12913677 0.09329931 -1.4453652 3.4600425 2.0476513 -1.7168049 3.5947986 0.908518 -0.2644152 1.7380408 1.3965739 -1.3144858 3.2924874 0.8501656 -1.869519 1.0590581 -3.4292848 -2.819756 -2.3067853 -4.148176 -0.6550046 1.6748527 -1.955531 1.2275358 -1.4584304 3.9179182 4.8673954 1.1517247 -2.0148897 0.059394598 0.5719209 -0.9476125 0.56423694 -0.31131053 -1.1420403 -0.21663496 -1.6718303 -0.30802077 0.6077429 -0.868322 -1.252434 1.3697575 0.113776796 -2.232869 0.90712285 -0.2808999 5.323598 2.702278 0.95842785 -0.7550784 -0.09116812 1.5302253 -0.8985802 -0.9796875 -4.4042654 0.85389775 -1.1353415 -4.1190805 -0.14409584 -1.1771616 0.14370918 -0.533564 -1.2113628 1.6070273 2.8795626 -0.13069086 -1.7375687 1.5292945 5.2815866 4.3237233 -2.8621914 1.878006 3.3397295 1.1714485 -2.6058254 -2.966047 -4.0872426 -2.6895542 4.2403316 2.8510904 -0.63658947 3.605964 -0.9762234 1.6547098 0.6189249 2.315299 2.1743495 3.1915288 -2.6201873 2.0394223 -3.527357 -0.62955976 1.6107177 1.0478264 1.4993973	Edrophonium chloride is the chloride salt of edrophonium. A reversible inhibitor of cholinesterase with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes), it is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a diagnostic agent and an antidote. It is a quaternary ammonium salt and a chloride salt. It contains an edrophonium.
95298	-0.39002693 3.837283 -0.1692453 -1.801824 -0.61021 -3.5789568 -5.093437 0.032763273 -3.153564 1.7683496 3.8619163 -1.9737113 1.9298248 1.0117728 -0.16297889 -1.9738222 1.2391572 1.010267 -6.388812 2.933907 -1.1432291 0.90115696 0.121035784 -3.6890526 -1.7258255 -1.8377461 -1.1141154 3.7448149 -1.0457768 -4.4605885 -0.46290398 -2.0542908 -0.5891115 2.179517 2.128422 0.740244 1.563818 2.1411467 1.4320127 -0.30717194 -2.1527264 1.8971765 0.89887285 -2.2912998 -3.3818743 -2.6826954 2.8655763 -0.92921555 -1.2144697 1.057476 5.9322915 1.3019153 0.25227937 1.2637655 -1.8374109 -1.5513296 -0.017412752 -2.817811 -2.2779837 -0.23464651 -2.4072242 -1.3296738 0.19807583 4.334391 0.03966084 3.541787 0.069668576 -1.3422017 0.413256 2.7210152 -0.9315809 3.2718625 -2.73859 0.89931995 -3.5791059 0.69357663 -3.1198733 3.440203 1.0466559 5.0297055 -0.4982802 -0.7383446 0.31788933 3.5193565 -2.0188673 -2.5488298 1.9451764 -0.76575625 6.0963216 0.3857022 -1.0186821 -4.541315 -1.0586237 2.1203768 0.8111669 0.75449973 1.0870126 -0.9490625 -2.6959536 0.47999513 0.75368416 -0.17892274 -1.2285848 -1.5394456 -1.226389 1.2207448 0.9208387 -2.2363706 -1.3051459 2.495548 -0.40264142 -3.578956 -3.570407 -1.6474711 2.242462 -0.79755557 1.3126186 2.241899 0.63756025 1.7600828 0.7566142 -1.6256466 -2.4034858 -1.3008412 3.8741267 -4.23802 3.8128622 3.871403 1.876578 0.65162873 3.9462175 -0.7158472 -4.843183 2.9659371 3.076534 1.3149592 -2.0801136 -2.3634381 1.200744 1.2336512 -1.3488108 1.3285221 1.143328 1.3774053 7.1438537 -5.183508 -2.0385213 2.0916479 -3.4169676 1.3088168 3.6737306 -3.0066822 -4.932598 2.450196 0.30493492 1.1984775 0.8631238 1.7142454 1.2872313 -3.3325229 -1.9414731 -0.40987164 -1.32937 -1.1511391 1.2025067 -2.5893817 8.198522 3.557217 -2.633755 -1.1553943 -0.779092 0.89937615 3.128265 0.33136863 2.1928203 -3.4098325 5.2317324 0.021695986 -5.5897465 -3.284855 4.1993685 0.7225816 -2.0654943 0.0015479177 2.1049356 1.7461147 -5.020898 1.8281143 -0.08691607 0.7447682 4.5487676 0.95645183 -0.9344088 -2.802508 -1.6326497 -2.2682874 3.242849 1.4474705 1.161165 0.21172406 -0.11460823 -3.7826684 1.4856025 2.3200476 0.76972646 -1.0444772 0.63121194 -0.70460284 3.321894 1.9083157 -0.7798677 3.0425298 1.1062533 -0.1173279 3.0849092 2.4977026 -3.4329407 2.751984 2.6382365 0.20600636 1.8714575 -2.2217333 -3.0518007 -1.5818588 -6.640009 2.4619486 1.1246382 -0.10528255 -0.77560705 1.2256254 2.20607 6.3591013 -0.14004454 -1.3345757 -1.150095 1.2485521 -0.63657254 0.08421372 -0.9057531 -1.3183959 1.2458841 -2.4487572 -0.06576535 -0.3594235 -0.75676614 -1.9273013 1.705893 -1.4661577 -4.4671907 1.7297592 0.6871109 3.4276142 3.6560621 -1.1932064 -1.3326138 0.4487677 1.8200232 -3.2247424 0.9409753 -2.2164638 -1.4542584 -0.2781831 -3.6548584 -1.4479548 -0.4337996 -1.7686183 -0.45770323 1.0440756 1.948348 0.3533117 1.2061446 -2.1987603 1.5379599 5.879465 7.03858 -1.862963 1.3995417 3.1624444 0.7457947 -1.1866536 -4.5941253 -5.0409074 -5.1264367 4.047864 3.1818192 0.9073652 2.561131 -2.3731105 1.7622359 0.5976688 3.4916298 2.4347818 4.4573197 -2.2475832 1.6463006 -4.1274586 -0.26344067 1.2416632 1.1329665 3.2229102	Ethyl phenylcyanoacetate is an alpha-substituted cyanoacetate ester that consists of ethyl cyanoacetate bearing an alpha-phenyl substituent. It is an alpha-substituted cyanoacetate ester and an ethyl ester.
71771808	-1.701023 6.441451 3.9790263 0.043847505 0.5437268 -17.139078 1.6246042 -0.79571545 10.517639 3.4071314 -1.2444682 -5.0824695 -8.424275 7.046605 4.1481442 -1.9141626 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.277715 1.5369998 4.501811 1.5627033 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.094048 2.302013 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.9637346 -0.88776684 17.341629 5.356454 -2.3460994 8.077423 0.19299094 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910148 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.787232 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.5320797 -12.579142 9.675127 -1.3546339 1.2413392 -5.757953 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763276 -0.43349332 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377615 -0.15808362 8.469771 3.7748294 0.0046166927 3.1426895 1.8694167 2.4217937 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907014 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105325 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555674 2.2617521 8.380505 3.1322417 -8.042366 2.7388835 -0.36048096 5.4411435 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.770262 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.531041 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.3726635 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722097 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.5551091 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020586 1.73434 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227598 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704473 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.333713 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.534826 2.6707485 0.91417634 1.9342321 2.9497917 2.7416382 -2.8670764 0.35407656 9.595621 -0.3577093 -10.9333515 -4.861166 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.7707977 2.7140553 2.797403 -6.160923 4.8424735 6.7690454 7.316734 -0.25629258 -12.374178 -6.167197 3.4098482 -6.7199664 -5.118629 2.6092381 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616864 0.8222878 1.0412396 0.07725111 0.3658433 12.836651 12.810394 -0.45374638 -5.7179894 5.6334615 5.1078897 1.3326108 -3.0994263 1.2280666 -0.58584666 8.282788 -7.378695 -5.236898 -3.9954078 10.163039 3.6362581 2.6352985 -4.35616 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.2058125	Beta-D-Manp-(1->4)-D-Galp is a disaccharide that is D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-mannopyranoside. It is a glycoside and a glycosylgalactose. It derives from a beta-D-mannose and a D-galactopyranose.
51351715	2.4823785 29.826216 5.140383 -2.903784 -7.595075 -44.769855 1.9530998 2.3906233 21.682255 9.7397375 4.5681276 -11.400363 -18.20236 13.509608 4.8414235 1.2967205 15.90907 -8.639336 -53.515133 31.482065 -15.634797 -39.14478 -29.2808 -11.80133 -20.247866 9.962846 6.6133494 18.689491 1.0182707 -13.541665 6.2360344 -8.982095 3.9207833 22.696144 36.799168 2.643682 -8.781539 25.269777 -3.4079113 -1.7608279 -28.166317 16.71121 4.81581 -3.9181213 -13.579944 -1.135173 -2.054034 11.811528 -12.678677 33.97793 20.978664 -6.338319 17.023699 6.7749777 23.96446 7.4058886 -4.8945932 24.756334 -9.825969 -8.740511 14.587607 -19.42387 6.675755 31.56075 -13.993258 -4.703402 14.03513 8.129755 4.3203144 -12.282034 0.7158061 12.746573 -28.099188 7.365919 4.688899 -6.36049 -28.96978 27.431616 1.5302594 13.06097 -19.830822 -19.196726 -7.2120275 7.453645 10.580994 -11.548644 19.599157 8.038136 23.327961 -6.551171 -0.6429228 -4.640562 -1.3337086 6.873949 -6.254035 3.3108974 21.67268 -1.7742736 -3.4292285 -8.584645 25.863047 -1.6358902 -29.90662 -6.703559 15.169599 4.7325106 -4.1872396 3.4734013 3.5735018 16.452732 -16.501982 5.3076396 4.907928 -1.6935599 36.624344 -17.736906 -10.903562 8.761128 23.540884 14.7818575 14.758932 7.6238832 -37.137783 -6.814036 15.582132 -36.032406 30.71103 25.677309 -24.666954 18.46515 2.4092674 12.573421 -34.49144 30.989552 53.013916 2.3161561 13.815982 -2.9230192 40.694473 26.762255 -11.114354 -1.567873 4.898134 13.108452 44.824314 -26.865368 -17.753971 38.30376 -22.283756 5.9071813 14.500584 13.794843 -26.639334 4.6062717 3.7226985 19.856136 44.27681 28.256521 37.06779 -12.639141 -33.070805 -3.2773554 -23.578337 -1.1451846 5.3214955 -10.370554 61.077686 10.339266 -24.181793 -0.6417355 16.96267 20.91637 22.498299 -11.672253 -8.139251 4.8700113 40.46201 28.368025 -5.49018 -1.3158482 -20.168266 -2.3125901 -25.394747 4.473348 12.247934 1.331123 6.687361 -13.605148 13.094561 -1.8263719 20.34098 17.671894 10.635952 5.7009487 1.8308744 19.04168 15.251469 3.4067497 4.25665 -0.12571742 -6.194762 0.6076884 17.966091 26.448374 16.959072 -0.94269377 1.4989882 -3.960063 4.7718782 20.143084 12.262414 -1.9145739 -17.479637 -5.556478 -2.4521294 13.775126 -6.9057074 0.17450723 19.035551 -7.0585012 -4.5598526 -3.3391504 -4.671457 27.308214 -19.679443 -21.896408 -21.625362 11.688516 2.369506 11.756598 3.8467512 11.086892 3.500436 1.4993685 -0.6440897 -2.313954 24.117594 1.8168124 -30.099257 -22.155706 -2.3371935 -3.3641844 -5.913442 -0.7206981 21.233496 -4.0571895 -4.7693768 -12.372173 -5.334477 -4.625933 13.7277155 7.2112527 -11.262673 14.670523 12.310285 18.221043 2.9911516 -32.99542 -8.971716 8.589096 -18.281038 -12.683473 6.490079 -0.8432933 9.248043 -12.256042 19.260332 4.6665406 17.751299 -10.753775 2.0837073 10.098502 -1.820809 -3.9265668 34.12274 31.905863 -5.0371494 -18.16896 7.416512 11.112557 4.7284513 -7.335764 0.7158702 1.5098988 17.584698 -21.252987 -13.824554 -6.1411786 21.30465 0.6248251 14.111183 -26.844374 42.3796 -7.231912 2.7528954 -35.75174 -7.7881675 -9.516174 20.728094 16.299215	Alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P is a six-membered oligosaccharide phosphate antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has a role as an antigen. It is a glucosamine oligosaccharide and an oligosaccharide phosphate.
5460526	-0.1700406 -0.017156612 -0.39870045 0.096292615 -0.3699898 0.17489515 -0.3827921 0.20504805 -0.86028385 0.9866168 0.8003793 -0.69160616 0.33624756 -0.47184637 0.45158285 -0.6984927 -0.112324215 -0.26363978 -1.018088 0.45914525 -0.35308778 0.43914717 -0.653136 -0.07499717 -0.13053986 0.25261083 -0.17896867 0.054145236 0.033705525 -0.90781075 -0.28757653 -0.22384696 0.11168709 0.58563954 0.5696424 -0.3548435 0.10441812 0.13938808 0.78324187 -0.05627595 -0.26658568 -0.160373 -0.28745276 0.08997279 -0.3704835 0.033387177 0.3111759 -0.6412403 -0.97341996 -0.071006365 0.61041474 -0.13798799 0.11804571 0.06906319 0.26280984 0.17414345 -0.51228386 -0.4596289 -0.14463075 -0.19564834 0.51406735 0.1019442 0.16727874 -0.033930197 -0.42844057 0.47601312 0.1902866 0.17052676 -0.05884155 0.110298775 0.04653074 0.56947935 -0.60401493 -0.02085343 -0.32388952 -0.10321206 -0.13356239 -0.26841122 0.0023537949 0.68859565 -0.2561845 -0.1927173 -0.5161444 0.7712701 0.039609365 -0.41077358 0.02268605 0.14769968 0.2846566 0.20509177 0.075734705 -0.3503053 -0.015690014 0.04775404 -0.042474747 0.036124848 0.2620759 -0.8861058 -0.0971562 0.09051297 0.22132578 0.27726415 -0.050852403 0.19565848 0.35270604 -0.20871277 0.54319865 0.03471808 -0.055357963 0.6187142 -0.272287 0.47773072 -0.15498209 0.06480485 0.0902641 0.3699574 0.28593242 -0.17697331 -0.34592476 0.40076485 -0.13095002 -0.6385569 0.12409515 0.24660876 -0.39132455 -0.3754532 0.46947777 0.570506 0.3987747 0.4202756 0.7219016 -0.60242677 -0.22719014 0.48614687 -0.06773357 -0.64899516 -0.0100627765 -0.15576099 0.33650202 -0.08590895 -0.14145793 0.30838585 0.77278084 0.25256684 0.6344063 -0.33784384 -0.67193806 0.6600162 -0.26357424 -0.033416964 0.15162343 0.06583012 0.24196528 -0.0045595393 -0.17862904 0.18739487 0.09796232 0.28213984 -0.14519905 -0.053668693 0.08513815 -0.4302426 0.004461549 0.44380635 0.60988754 -0.5125004 0.6141353 0.42976308 -0.2399919 0.17964196 -0.2001656 -0.2970817 0.055867475 0.012287959 0.31580704 0.09569392 0.48223016 -0.23088151 -0.23163018 -0.5961449 0.4105163 0.022777066 0.100189805 -0.21485105 0.23942645 0.44346505 -0.61511785 -0.073842585 0.0021713935 0.1510295 0.8637854 0.60231864 -0.19689165 0.030948073 -0.13563344 0.20072007 0.6767467 0.109325826 0.6957829 0.13274083 0.22441483 -0.3914407 0.2783088 0.45770496 0.15265033 -0.20720728 0.041084066 -0.3253602 0.0229031 0.20123665 -0.49200636 0.77477217 0.46673703 -0.0038578045 0.94196546 0.31653154 -0.5251267 0.67937624 0.08012298 0.508104 0.41603744 -0.810439 0.13929829 -0.12600197 -0.7931192 0.28675008 -0.2692019 -0.44482374 0.027353298 0.58618456 0.035809427 0.6874018 -0.3271553 0.2876627 0.2173981 0.22543299 -0.27323025 0.41611245 -0.12575887 -0.22406615 0.5074198 -0.802675 -0.3979028 0.13064513 -0.595346 -0.14996535 0.5714369 -0.29429543 -0.78816134 0.24550118 0.2909248 0.08773049 1.098268 0.8497714 0.35687745 0.46047872 -0.107608706 -0.80643946 0.014146134 -0.2534814 -0.019486748 -0.013981223 -0.22415116 -0.034747396 0.044304777 -0.312893 0.20168339 0.26520583 0.5094882 0.05852722 -0.6773694 0.075828396 0.1215726 0.12866902 0.33244997 -0.30913696 0.35283726 0.5670487 0.01527321 -0.12885237 0.3841939 -0.3826157 -0.4048365 -0.06731044 0.75006306 -0.27814913 -0.56708694 0.47128707 -0.051296327 0.49978083 0.4918496 -0.4197405 -0.018803325 -0.5065004 0.33060664 -0.23495527 -0.16885003 0.42639574 0.6796809 -0.09325449	Diazenide is a nitrogen hydride. It is a conjugate base of a diazene. It is a conjugate acid of a dinitride(2-).
439474	-0.47920984 7.887779 -2.279409 0.24134663 1.2156171 -13.458645 -0.5794087 0.7554968 3.5827367 5.229723 0.9048935 -7.030106 -4.826267 3.498595 1.4101108 -0.8130329 3.9431973 -4.8034525 -16.520016 7.521132 -3.9614823 -7.8543096 -6.078334 -2.3660192 -5.7504954 2.069557 0.21368676 3.8046546 -0.22198102 -4.3646 -0.38027266 1.5637164 2.0614982 6.3528576 10.380342 -0.97339356 -3.6659122 4.8399982 1.7763227 0.485887 -8.130735 3.0145242 -3.984436 -0.77402395 -6.093035 -0.03120631 -0.5629667 1.9873514 -2.8576772 9.445366 4.940803 -1.450339 4.5725665 0.52371556 8.835866 0.15619135 -3.2146986 3.3416224 -4.5921707 -3.8813305 4.5218863 -5.150402 3.665601 5.0647383 -4.532367 2.3593295 2.1989458 4.1682677 -1.90013 -2.4119742 1.9676911 4.5186467 -9.702591 2.213567 0.2912659 -2.8462498 -8.439221 5.024836 0.50781965 4.196523 -3.9691434 -6.2452874 -5.9657726 3.711446 0.9007181 -1.4935915 6.2389555 1.4894335 4.750591 -1.4682904 -1.3889456 -1.0854886 -1.6437186 1.6598505 -1.7219121 -1.8827953 5.968323 -1.3316569 1.5437104 -1.6250391 7.187556 1.5415223 -8.549852 -0.9959783 6.160537 -1.0012225 2.0706725 1.382901 1.5039514 2.8944106 -6.1245346 2.7084372 1.0029414 0.17292593 9.2765875 -5.91002 1.0499892 2.1641793 4.709202 4.5290623 4.905234 -0.19661404 -9.124353 -0.76701945 1.0050708 -7.651437 9.053024 6.8484645 -5.596456 5.5055184 2.7531867 2.5036666 -5.3671513 8.371158 11.260749 -0.5869833 4.1389112 -2.3693912 9.46967 6.544581 -2.3157284 -0.7154845 1.9752289 1.4538165 12.496554 -3.702842 -5.2095575 10.282751 -9.324332 1.9857882 7.318998 2.0029278 -5.888166 0.71960866 -0.004807937 3.8328025 12.187754 6.1036305 10.10864 -3.946089 -8.851893 0.56976444 -5.2622814 -0.114226244 3.1770275 -3.3688233 16.893106 3.1447215 -5.727834 -2.701592 3.4150596 7.3930883 5.6542034 -0.74602205 -0.016414113 -0.2968766 7.2177753 5.6444616 -0.8150407 -1.4327204 -4.8818517 -0.5551779 -5.6223598 -2.1391249 2.8931723 -1.539658 2.8189712 -5.8474545 2.8422673 -0.8183688 7.041338 5.1553936 2.9633749 1.4343338 -2.9903586 5.694076 3.3934097 1.08138 -0.47679597 -0.54032063 -1.9396937 -3.413988 4.3532534 6.240763 3.7007146 0.6952139 0.057551585 2.5433643 3.5809953 7.0822425 1.2884084 1.901348 -3.3733294 -1.3021352 -0.8340525 4.207855 -1.6208696 2.737921 5.0477366 -2.9631305 -2.6222372 -4.9802947 0.1283732 5.631901 -2.7515976 -5.197931 -5.293884 -1.6655927 -0.0832226 1.1982616 -0.015435219 2.0681336 -1.813225 3.1064987 -2.7564344 1.870385 6.7366953 -2.1728747 -3.8686495 -3.6005669 -1.0315207 -0.037263133 -1.4145651 0.7189104 3.9386852 -1.1744453 -0.8953997 -3.3669648 1.775224 -1.0623119 2.782189 -0.10433249 -4.452036 6.2345934 4.2614284 8.298179 -0.43364382 -9.9122095 -1.9178835 2.7515595 -3.7126925 -3.3266823 0.60879946 -0.9088847 2.8352063 -1.4167801 4.487649 3.382876 3.4006817 -0.8783245 -2.8882263 2.065781 1.9445584 -1.9022669 6.776966 6.80417 -0.79700816 -5.0957975 2.7602339 2.6601686 2.663344 -5.6333365 -0.52595544 -2.1152167 4.6415477 -6.8113513 -0.40450695 -3.2477887 2.8944438 -0.527622 1.7300705 -6.7093973 7.327791 -0.86687106 0.82737637 -7.703536 -0.5075325 0.42327666 5.9209814 3.863607	1-guanidino-1-deoxy-scyllo-inositol 4-phosphate is a scyllo-inositol phosphate having the phosphate at the 4-position and a guanidino group in place of the hydroxyl at position 1. It is a conjugate acid of a 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate(1-).
91972299	10.787901 10.886485 5.233089 -22.843689 9.884181 -12.757071 -9.521232 21.644617 -19.844181 12.496373 15.829277 -35.251186 0.12414728 -10.666835 -9.441938 -11.067978 -9.674557 20.314413 -28.598053 -5.049373 -21.500242 -14.390281 -3.760828 -47.922688 -8.898769 37.216038 1.5928922 31.410488 -18.649384 -17.604338 5.9276357 -17.844053 -3.6379492 18.55854 23.36882 15.401651 -24.9786 50.771538 -12.571799 25.265862 -11.363666 -35.97769 0.6964835 -3.9507666 -33.499043 -2.042089 -11.435275 10.8303175 -1.6342275 23.204515 22.196795 10.716475 20.030092 18.249617 17.835968 -25.97448 6.523658 -3.0105927 2.0529816 -8.839123 -7.3085713 -38.518944 2.0167968 45.51959 26.096455 -3.3140128 -4.566504 -3.196928 10.361595 -11.870217 -3.5141997 -8.357029 -14.261184 20.666077 -3.9749236 -1.0696206 -0.89486337 20.142818 4.1197124 3.0460773 -25.214258 -7.62514 2.608733 24.692362 7.4933047 -2.4657247 15.7889595 9.17044 42.540318 -22.749273 12.540581 26.3838 21.094883 -8.91534 0.702166 -2.6084204 0.9778214 -1.0080539 18.022413 27.615149 19.294214 17.91445 -19.993095 -1.1196848 -27.1018 21.023266 5.3578296 6.4944415 13.329142 36.73072 -15.810135 21.305124 -25.878323 -4.391809 10.095124 -6.327238 -0.97469777 12.433161 23.752876 35.187466 40.862324 16.919952 -29.896511 -1.8472661 12.237645 -51.459023 24.710064 37.19902 4.7507834 20.291784 42.2037 -27.081257 -14.227164 14.386942 23.891977 -9.144751 23.5761 12.864435 45.185078 -5.8599954 -25.906754 4.0947924 3.6825316 18.933548 36.654045 -46.94648 -17.739458 38.666607 -26.346394 5.767485 10.300218 0.44901997 -22.842224 6.5595455 -19.830738 12.875383 23.71818 35.14437 50.060345 0.37775803 -35.02787 8.048535 -22.596289 -28.484339 24.770576 5.2163 18.930943 34.10213 -14.99864 26.689075 11.451586 29.863853 -7.118204 2.06404 -10.184068 -4.2525396 43.161114 20.135408 -45.267788 -48.031998 4.451519 7.20161 -15.82804 4.2131877 27.227692 14.317769 -4.4186387 0.22016232 22.826189 34.729164 7.144469 44.978497 -13.3410015 -1.7588015 -4.653477 7.9672627 -1.8805206 26.483046 20.240189 6.304814 -24.789568 -3.865728 13.351394 12.250024 8.551339 -31.74574 2.6415935 2.051142 -2.1305106 1.4082499 -12.92726 -5.547539 19.73264 -34.37596 0.9819709 -4.632537 -27.242525 -7.561474 27.174177 -16.221664 -9.947039 15.393749 -18.687687 16.013178 -64.11486 4.3987556 -19.968817 -1.890446 -25.092302 29.29524 -1.6843092 4.4005513 -20.939602 -12.7522545 0.9313592 0.78724563 40.665592 3.311818 -12.50832 6.236369 -5.453087 -15.670654 9.447271 -6.8831644 12.049564 13.108537 10.297902 -9.058876 -12.878778 24.547403 22.02016 -3.5954304 -7.1278176 13.767315 4.1020756 -7.7585244 20.893219 -31.48006 -28.429573 -15.106892 3.7300525 -20.611273 -1.7116253 -14.778006 17.0861 -0.30012745 0.45260453 -28.791805 29.026587 -11.143975 -21.876995 -15.223712 1.5444237 6.195411 3.8099864 36.395092 -14.828694 -19.622276 23.481308 -18.546938 -18.840174 -9.991246 -12.362758 -11.015393 31.202599 9.54074 2.9034615 -2.3483279 25.03608 21.14473 26.081032 6.4448752 22.850912 0.10243506 10.814855 -27.971365 23.183165 -5.061912 16.23039 21.210083	(2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoate is a C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid.
86289859	2.3774178 5.3491 1.3983154 -8.096021 2.3451135 -10.541762 -1.7501922 6.6509895 -1.881455 4.6697655 3.4686005 -10.419657 -3.4242911 -0.47419128 -0.65510696 -2.6799252 -0.017400764 3.701721 -17.672285 3.459633 -8.697641 -10.678577 -2.9831338 -16.486155 -6.0674815 9.337609 1.1121986 12.190816 -5.722754 -6.572076 1.9672048 -5.294342 -0.2684065 9.113455 12.771355 7.1837783 -7.635035 19.381006 -4.573236 7.450917 -7.76284 -7.893849 -0.041183606 -0.71846616 -11.45346 -1.2015537 -3.0805814 4.539421 -0.23531702 14.007963 8.935634 2.4081357 8.936337 4.5260057 9.142924 -7.194637 1.0417982 2.5748801 0.663162 -3.5421317 -0.99175 -14.112805 2.1461046 16.476366 5.1311903 -1.0045726 0.3781281 0.26648778 3.0274649 -5.168307 -0.088193744 0.09317348 -8.173765 9.586111 -1.830326 -1.5803133 -5.813251 10.3515415 1.575594 3.6196105 -12.918072 -4.9964933 0.5087544 8.064178 4.851437 -3.7836473 6.1898985 3.5989034 16.136429 -7.17443 1.7335486 7.1962156 6.032751 -0.96653914 -0.002531439 -2.170526 2.3187683 -1.5363779 5.484336 6.4661803 9.108999 4.5642977 -9.108261 -2.977203 -4.832168 7.8414845 -1.0639836 2.1122694 3.207328 12.61065 -8.353645 7.4163475 -6.810847 -1.4439547 6.9683933 -5.5136237 -2.014466 6.297532 9.381934 12.150852 14.075852 5.9791284 -12.644663 -2.484963 5.025237 -21.37763 12.28474 13.377034 -4.8428736 7.4740086 12.374444 -7.0339355 -9.36332 9.0973 13.282713 -2.0649524 6.807192 3.4340208 18.88906 2.6841993 -10.913314 1.1252937 0.22629236 7.038664 17.878365 -17.709267 -8.844231 17.472136 -12.682556 2.8305821 6.8614454 1.0845771 -9.5947485 3.7786279 -6.9774313 6.7068715 13.419379 14.728548 20.827244 -2.1010215 -16.575918 2.2385678 -8.91292 -8.079466 8.220081 0.63649476 15.43122 13.058283 -8.047825 7.546763 6.7208805 12.909973 0.7929243 -0.30835065 -3.7232063 -1.0247802 19.269184 9.636915 -15.06488 -15.183386 -0.7879795 1.2219824 -9.732755 1.8246363 8.725639 4.694908 -2.9126818 -1.9420086 7.5333004 10.448985 6.338755 16.30991 -2.9637313 0.11141616 -0.66692513 4.583345 1.5223212 8.17389 7.241103 2.6557236 -8.253338 -0.7862311 6.1363707 8.581487 4.410188 -9.974793 0.0071576424 -0.27357483 -0.19952157 3.3847725 -2.0764775 -1.8145213 2.2100701 -11.943036 -1.0989244 1.4443669 -8.43168 -2.2521803 9.596965 -6.571326 -4.3284183 6.0441794 -5.2011776 7.8534284 -21.908514 -0.9477839 -9.175698 2.4253047 -5.9025025 9.523122 0.40692878 2.8885956 -5.2000656 -4.2417088 -0.3041486 0.5352036 16.313887 1.2564386 -8.985187 -1.5841668 -2.1598182 -4.5190177 2.667888 -2.5973372 7.897583 4.307728 2.7635727 -4.6599555 -5.429543 5.3159456 8.937624 0.18026711 -3.3468533 5.168237 2.1006174 -0.70356035 8.139236 -13.52444 -9.28496 -2.6599343 -2.1261222 -8.187962 0.08505505 -5.0931664 6.3493614 -1.6579479 3.192557 -7.9197917 10.960149 -3.9896457 -6.2319717 -3.6173255 1.5982392 1.8482851 6.352397 15.289927 -5.775773 -8.697828 7.848792 -3.846955 -6.409084 -3.4657354 -1.1824198 -3.0327873 10.897257 -0.55324155 -1.0626984 -1.4777652 10.894363 5.8273754 8.592179 -0.8730626 12.582004 -1.4526893 3.6341918 -14.653957 6.040715 -2.1898234 7.332415 8.2351	Bhos#42 is an omega-hydroxy fatty acid ascaroside that derived from reaction of the omega-hydroxy group of (3R)-3,23-dihydroxytricosanoic acid with alpha-ascarylopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R)-3,22-dihydroxytricosanoic acid.
65093	-1.6749659 5.604233 -0.73699933 -1.8880764 2.3757262 -4.1013236 -6.8362083 1.819281 -4.2782745 3.8528795 3.5470197 -3.1987073 1.1728079 4.433414 3.8353937 -1.3942137 0.1462017 0.7534239 -5.9750285 3.5381124 -4.0961385 0.90145725 -1.857293 -3.814917 -1.0336583 0.2980534 -1.9579592 4.062185 -1.0237596 -4.441952 -1.5012754 0.26416466 1.6623731 2.4506927 0.5795313 2.54268 2.2758408 1.8736402 1.2133226 -0.14424212 -2.2969897 1.2187692 2.7365754 0.6146122 -3.6743908 -2.7886221 6.2371674 -3.7412453 -1.2799177 0.101099014 5.8391895 -0.6900034 3.0373125 2.3542128 -1.2844169 -1.5820286 -0.57686436 -3.4247725 -4.373537 -0.56443393 -0.822984 -1.6402721 0.42563587 2.8853543 -1.8673649 1.216087 -3.035507 -0.18977733 -3.3488727 2.9614122 -1.1316651 2.5559194 -2.106018 -0.30309176 -1.6929649 1.0034008 -2.9291759 2.9053957 1.7407894 3.7052279 2.0552623 -0.22164707 3.1928902 0.8535265 -3.3840213 -0.3553853 1.3517725 -2.9645371 3.471717 -1.2456595 -2.6894908 -5.3886957 0.39882424 0.96520483 -0.07643634 -0.022452435 -1.9994583 -0.20854409 -3.9816911 -0.86511964 -3.3652925 -0.8487234 -1.3249512 -1.3221121 2.25545 0.21038453 0.88111895 -2.1375096 0.4731081 2.0835989 -1.0373263 -3.8255472 -3.7956402 -3.0417442 3.1205351 -3.042397 2.7244673 1.9216428 2.2157447 2.8995805 0.8526205 -1.4372883 -4.2755427 -0.4848181 6.6081696 -3.5376012 5.481442 1.9763993 1.3774549 0.14539328 3.562188 0.94382364 -4.3940754 1.9869591 4.47812 2.688564 -2.3865206 -4.9673357 -0.23976324 4.1910567 0.083383456 1.177519 0.6845908 4.0893807 6.9054117 -4.021862 -1.0008461 1.3511256 -5.4332776 1.8563963 7.539813 -3.976572 -8.340957 1.334646 -1.5596192 -1.8059254 -0.12350846 -0.44548106 1.2979467 -6.740109 -0.2100399 -0.5069909 -4.2638907 -1.1822292 2.3416297 -2.7921362 7.8348684 2.489182 -0.31821918 -2.2986095 -1.6479392 -4.6308966 5.427454 -0.9968429 4.0556245 -3.4932654 2.0034873 -2.2712333 -3.2536306 -0.037329935 5.51275 -0.48801202 -1.6539426 -1.9787195 4.1440988 1.0858599 -5.6086726 1.2882767 -2.7453012 -1.1684221 7.7109666 -2.0594108 -1.4686017 -3.5944524 -4.1542864 -1.9834797 -0.28117514 -1.5081584 0.5254121 -1.6783557 2.5861235 -7.1785207 1.1023043 3.0139184 -0.37903136 2.451476 0.9071048 -2.6259751 6.472578 2.4459121 -0.5398111 6.6537523 3.0681493 4.63984 4.0294147 3.3833075 -2.1555037 2.8753636 -1.6266655 -1.9977645 2.164326 -8.95027 -3.5666773 -3.0065777 -5.672976 1.0312861 5.7968664 -3.294466 1.8663371 -3.5763402 0.33131957 6.983845 2.3168468 -2.1397407 -1.0707536 1.6209166 -2.1846015 0.0645352 2.6889513 -0.19830129 0.65393865 -4.8684645 -2.9807627 0.14483118 -0.38876835 -2.0763822 4.329919 -1.1429828 -3.7920463 0.5122814 2.0317006 3.7558506 4.5554647 -2.8552592 -2.692956 0.7556797 3.443199 -4.4840913 -1.1147723 -4.384683 -1.2164742 -1.2602936 -6.1154027 2.7443717 -3.8487985 -1.0566366 -1.670351 1.2143701 1.4325167 4.8508844 1.2512885 -0.80515325 4.2305536 6.976241 8.748722 -4.5069003 3.7198985 2.6806302 -1.4564376 -2.137742 -2.9884467 -5.3477993 -2.7377908 4.9093475 2.035876 -1.1318766 3.919057 -1.5862507 1.3819318 -1.8484987 3.3577845 3.080401 2.4259884 -1.8283825 2.6224968 -2.1802878 0.77397865 2.1301258 0.3309359 1.0211455	Aldrithiol is a member of the class of pyridines that is pyridine which is substituted by a pyridin-2-yldisulfanediyl group at position 2. It is a reagent used in molecular biology as an oxidizing agent. Also used in peptide synthesis and for detecting thiols. It has a role as an oxidising agent. It is an organic disulfide and a member of pyridines.
44176414	5.0131416 8.0466175 -3.3369083 -7.9667907 1.3607782 -16.92619 -14.225167 11.902073 -8.729264 12.399465 27.153154 -18.681656 1.0658196 18.576668 14.598506 -17.51603 10.394092 2.7846675 -24.951012 9.194553 -12.946137 -13.711098 -5.324372 -11.010429 -0.81174344 -0.467309 6.3872814 17.459911 -15.320422 -15.822506 -6.839528 -5.047834 -2.5739896 12.62043 6.8143196 13.398475 1.395179 9.510065 -2.051438 -1.5402652 -2.8751273 -1.9969313 11.759784 -5.1102195 -6.5600004 6.2582455 15.214227 -8.964999 -6.55173 3.4131718 13.069279 4.258075 12.279301 12.888937 -9.979706 6.277926 -12.891772 -0.14046526 -5.4185724 -7.8873878 9.971179 0.5722655 -7.277815 1.8984666 -8.297859 2.8923306 5.550343 3.646098 -0.8603771 -2.650665 10.6240425 -8.866236 -7.781253 -3.5030038 -6.628683 -8.084388 -11.065181 18.495352 20.473354 23.829025 6.762689 -6.6129203 -6.0994773 13.260281 -1.152862 -0.40393934 -12.504292 -1.240142 18.034204 -2.4207203 1.7572104 -4.559481 -4.9066067 1.8771948 0.51664776 9.710538 9.4013405 -0.68988216 -15.403136 9.717539 -8.3273 -8.53526 -14.451456 5.887624 -1.3502476 7.025476 -3.338419 -11.937752 6.446627 7.49205 -21.989727 2.2965603 -9.5482235 -14.372009 9.390193 -0.1772646 0.92973745 4.922527 -1.3033705 29.621267 17.425837 -6.9066386 -4.2082405 -4.7163277 19.752674 -20.148247 19.24934 5.4049973 1.8253381 12.70581 12.767386 -7.7618423 -11.298257 5.8761487 14.136209 1.1265955 4.4287047 -9.719855 12.041646 17.059612 -11.644838 0.33751756 5.67498 2.5400696 22.619013 -12.826329 -16.645142 12.233465 -6.860645 -6.442153 11.8664 -15.45272 -12.806119 -1.4478436 1.757533 -7.0600357 0.9981643 2.1852124 9.790519 -6.3448954 -2.1839492 6.052308 -12.050245 -1.1416626 12.299034 -4.913014 15.18443 10.9843445 -11.355109 -5.072952 7.411677 10.699448 8.270464 0.26936463 -0.09233601 1.6689436 14.88254 8.636226 -10.482508 -0.11398427 10.886624 9.484552 -14.987072 -6.3746715 4.641925 4.9065933 -17.619335 11.798605 -3.1688426 1.8225635 20.671696 9.7817335 4.806338 -0.31374004 -1.6722329 -5.4711194 13.650221 -0.9207177 1.9513491 -1.0707705 4.269021 -20.650368 8.204182 8.951589 -0.2556746 5.9898014 3.336232 -7.7183867 14.316691 5.8679137 -8.751333 15.57196 3.8356385 1.9024177 14.272444 -5.055582 0.35947332 -3.9573739 -6.065225 -2.4041462 3.3729212 -6.774753 -19.137548 -4.29077 -9.276851 -5.275515 8.162807 -2.665629 10.682447 0.9749432 4.8299313 21.775597 5.325975 -4.654909 -1.3461115 -4.0184703 0.79586726 -3.1825414 -6.3079963 -13.230169 0.14426997 -11.955449 -10.926211 -1.5035781 -6.094366 6.580862 15.002917 1.9923183 -10.979495 5.264227 5.3741393 16.401543 12.777074 -3.7725801 -12.727375 -5.4832983 9.600061 -1.8046377 -1.3567874 -18.833797 5.760753 -12.30682 -6.8854814 7.707833 -10.198455 -1.1448157 6.2945967 8.366899 7.8590674 7.0620627 6.030583 -9.277221 2.888514 28.201115 16.341719 -1.1653821 4.9604807 15.520237 6.5653186 -7.730102 -23.05842 -5.1018744 -11.94522 12.702441 19.475075 -5.721967 8.671729 1.6337587 19.680943 8.012759 18.378744 0.8092739 17.396053 -2.1910028 2.0741954 -8.64499 -0.9273166 7.326309 13.918563 9.000653	SNIR4(2-) is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is a cyanine dye, an indolium ion and an organosulfonate oxoanion.
1001206	4.297414 7.2299666 -3.4856732 -8.3963785 -4.068199 -4.8577676 -6.648431 4.094976 -2.2093124 1.4965359 10.19918 -8.462532 5.9978795 8.904974 1.8836627 -5.18617 4.9966407 0.5125375 -11.723374 6.074874 -3.5039408 -3.363454 -0.5329253 -7.149179 -5.273299 -3.819295 2.5204215 10.681987 -5.5414333 -8.768803 1.8683338 -1.8923913 0.21345374 8.27307 6.718734 6.8813486 3.3175545 3.48213 1.8323011 2.0149152 -1.7113249 2.5951824 -0.7894459 -7.5999546 -3.7063117 -0.1946636 6.097958 -3.435536 1.3797079 2.6981986 8.576843 -0.90265393 1.7378914 5.6224775 1.1870688 -1.7411482 0.27403852 -3.348017 -2.9064913 -2.6766117 -0.38278618 -4.070915 0.8033621 8.287086 -3.7941935 4.3869925 1.5749546 3.081204 1.4491045 0.02234497 1.7744739 3.461946 -9.530314 -2.260747 -5.315249 -1.0989692 -11.241644 7.364438 9.083748 11.708426 -2.3664513 -3.112816 -0.6985376 7.4270287 0.71966624 -1.9806007 -2.0338626 0.0272853 11.944823 -5.880755 -6.20769 -1.5343319 1.1765478 3.7528028 -0.82832766 4.2068615 4.231699 0.52617687 -2.856635 2.0731292 2.37672 -7.6919374 -5.261685 -1.8765017 -2.5723 -0.38178736 0.89328617 -6.5655437 -2.0654519 4.529428 -2.08845 -2.9307382 -8.763016 -4.2387085 3.0254571 -1.0606378 1.4508796 6.457968 1.3529478 7.1944356 4.826946 -4.2933245 -1.2097023 -1.1430432 6.060902 -10.280757 13.140171 5.8127065 0.83643293 5.0237417 7.743713 -1.8135433 -12.860851 6.3759704 7.712258 1.7027416 -0.90018153 -1.7453357 9.1533575 9.725115 -2.325333 -0.0955182 -4.9786773 0.71809435 8.541051 -13.020833 -5.5165033 7.3902183 -6.349683 0.46228722 3.233192 -2.0224319 -11.177875 3.1632426 -0.5758003 -4.040624 2.471655 5.011436 6.0358753 -8.402488 -6.059858 1.284426 -6.4154787 -4.304303 3.5131378 -5.975902 11.183929 9.590941 -5.59598 -0.5357558 0.7069761 6.413206 5.3784623 3.0690875 -0.4573727 -2.4227285 7.276683 5.577094 -4.787444 -2.697638 6.1472454 -2.0360696 -4.878638 -0.81827635 3.121067 -1.7604392 -8.692279 6.221426 -2.9088933 2.4910808 9.492452 5.2467604 2.0683417 -3.3568532 0.7142727 -4.1710615 2.8229244 -2.426376 1.933786 0.72378314 0.21655798 -4.0479164 1.2520376 3.7517643 -3.1515207 2.8501272 3.5023098 -2.1495838 6.9931254 3.8351042 -0.80585146 3.6810162 4.7974257 3.4813042 3.9314513 3.4350238 -1.2071282 2.1100624 1.8663601 2.0095904 1.7499069 -2.2285094 -9.449243 -0.045252264 -9.387417 2.4695318 4.2199416 -2.6964688 0.32258034 -2.3895895 5.0725446 10.046099 -1.0693369 -6.9364576 1.9446995 1.3886362 0.97207594 -0.44713676 -1.016701 0.0009331554 1.0682603 -2.3225358 -1.3134181 -0.45023343 0.14860983 -0.26232108 3.799889 2.3858368 -4.330329 1.8758326 3.810554 4.9127 4.704813 -3.324652 -4.265609 -0.8697933 4.8956814 -1.8599533 2.2907727 -6.643409 1.7291391 -3.4809139 -6.617746 -0.26187018 -3.5818439 3.1410236 0.7419218 2.3040857 2.3751028 1.6689893 1.6440947 -4.018954 4.782438 8.367516 5.5143805 -5.5761023 1.9113101 4.2789583 -0.14564729 -1.8284512 -8.834662 -0.3293606 -4.845592 7.455669 4.533232 0.5221147 3.7254362 -1.8880727 1.3478398 -0.7439586 5.4625373 1.3588507 6.465189 -6.184969 1.0783131 -8.696318 -0.28668213 3.9394598 -0.22130585 3.4469671	5-[[3-(1,5-dimethyl-4-pyrazolyl)-1-oxoprop-2-enyl]amino]-3-methylthiophene-2,4-dicarboxylic acid O2-ethyl ester O4-propan-2-yl ester is a secondary carboxamide, an ethyl ester, an isopropyl ester, a member of thiophenes and a member of pyrazoles.
33344	-0.98855436 1.3064532 -2.4895988 -0.011701554 -1.8296782 -0.22563815 -0.6380769 0.6452861 -0.11231266 -0.54815537 1.9038935 -2.3956823 0.36873293 2.949421 0.5619076 -0.86944205 1.1746558 -0.12018778 -3.0464334 2.4521182 -2.0866249 -0.45377603 -0.46033555 -0.6330144 -1.315105 -0.6476048 -1.1736059 1.7844719 0.2228846 -2.7838395 -1.2353098 -0.9629376 2.2037892 3.104778 1.0042166 1.1460347 1.1747528 -1.0493048 0.9212594 -0.90932333 -0.59919727 0.47051778 1.0110706 -1.7147256 -1.5548853 0.03212428 3.131733 -2.3048654 0.44764417 -0.54909027 1.6380115 -0.35051134 1.2863423 0.9011023 -0.40301752 1.1710818 -1.5576457 -2.3725276 -1.981821 -1.005372 -0.023886053 0.79023457 0.14910692 2.0146363 -1.7250654 1.183416 0.66160923 1.8745296 -0.6061907 0.60396594 0.032382235 1.9415283 -0.36048484 -0.9980393 -0.76086044 -0.9482578 -1.4423816 2.4483225 2.5110471 2.535646 0.3502229 -1.7539109 0.5839114 1.5953056 -0.0630762 -0.18963835 0.63390404 -0.57562304 3.741474 -2.015887 -1.0900244 -1.9983461 0.44497165 0.5585244 -0.6805005 2.0119631 0.5871143 -0.15336771 -1.316927 0.23468445 0.4086065 -1.9425557 -1.9407575 -0.020599749 1.1520214 -0.12353131 1.1602409 -1.0284338 -1.3085804 2.1853075 -0.31836316 -1.0951931 -1.3555697 -1.7167604 0.85094917 -0.044454098 0.7821214 0.22868708 0.7247352 1.3545959 -0.39749223 -2.0677676 -1.4402307 0.2759336 0.8619261 -1.5660882 1.8979825 1.5215012 0.5073238 1.0848026 1.3682424 -1.2197603 -3.61836 1.435105 2.9320204 0.5489919 1.1716433 -0.38015252 0.82842845 1.9586453 0.02051182 1.1904936 0.035046626 0.35241714 3.3790185 -1.5797782 -2.4334958 2.7520196 -1.4049609 -0.41691595 2.5143652 -1.2830836 -3.1534684 0.1178139 -0.87971145 -0.37049854 1.8757695 0.5307464 -1.0050553 -2.5418873 0.5333507 -0.25687203 -3.872614 0.3089751 0.43097645 -3.5248835 4.770597 1.8625427 -2.0705714 -0.8535975 -0.80306256 0.09983954 3.0096545 -0.100311354 1.440711 -1.9672706 0.97584164 0.039713733 -0.81007653 0.81247246 1.4021682 0.3029003 -1.266715 -1.1926816 1.2023517 -0.2536295 -2.657673 2.7077556 -0.7775926 -0.26157224 3.8970373 0.48473662 0.92804635 -0.5566358 -0.2786192 -0.4820408 1.2041296 -1.3533112 -0.45745444 0.007668413 2.2352197 -2.592689 1.4089842 0.33230108 0.4404652 1.1750035 -0.13567474 -2.1804686 0.7740396 0.5947809 0.037407238 2.3396275 1.7008594 1.7473241 2.3001087 0.93032783 -0.7951977 1.4988346 -1.5368286 1.1051567 2.6282592 -4.4298754 -1.0422705 -1.6491957 -2.0140731 0.1109938 1.0262626 -3.2376583 -0.17599705 -1.5773027 1.7460804 2.782592 1.5513213 -0.31219503 -0.16390729 -0.26313907 -0.48545378 0.85910165 0.17853786 0.99187213 0.20190597 -4.3692045 -1.7445678 1.329039 -1.679836 -0.7432483 2.451388 0.3441869 -3.0803597 -0.7914116 1.6098781 1.9805334 2.578642 -0.15067759 -1.5498482 0.6917642 1.2432035 -0.14117584 0.3960569 -2.5343554 -0.5089698 -0.05422063 -2.8676608 1.3751397 -2.110113 -0.9934298 -0.53091276 0.2089406 1.0628076 1.3563677 0.37919143 -1.5194772 0.23276359 2.8511274 3.2284243 -2.8469589 1.0373894 2.1212854 -1.233111 -1.6824939 -2.8579667 -1.2707293 -2.185767 2.2947896 1.3958693 -0.30616623 -0.17059433 0.50979847 0.10053893 0.08005698 0.2787447 0.055844232 2.092287 -2.316358 1.8017778 -1.0788639 0.20735934 1.459207 -0.5674718 -0.06589794	Chloromethylisothiazolinone is a 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative and is the major active ingredient in the commercial product Kathon(TM). It has a role as an antimicrobial agent, a xenobiotic and an environmental contaminant. It is a member of 1,2-thiazoles and an organochlorine compound. It derives from a methylisothiazolinone.
14924483	0.002117917 3.5441203 -0.9190209 -3.0451326 -0.6027784 -2.0334377 -4.029115 2.382177 -4.683133 3.375093 3.680493 -5.301606 3.053525 3.9344363 1.6869165 -4.115951 2.2175288 0.46710762 -7.7467065 3.9470396 -2.8912773 -3.5244381 -0.6429874 -6.241888 -1.0667237 0.80283386 0.12635687 5.6600056 -2.5722456 -6.010107 0.07210708 -1.6434231 -0.41230989 4.928362 1.5446436 4.01307 -0.018812075 6.129467 -0.0060726926 2.2031581 -2.6077483 0.986948 1.4332597 -3.849582 -2.8950067 -0.6430117 3.4782748 -2.5031946 -0.5254848 3.1660793 5.2903357 -0.8276353 3.4110725 4.074694 1.0931782 -0.71808285 -0.0030993326 -4.1880145 -3.5821586 -1.4951092 -1.9898967 -2.898165 0.7560009 5.817931 -0.91515094 2.1664245 -0.041599967 -1.4340566 0.06544331 2.9628468 0.17550513 0.75934684 -4.224924 0.12487841 -1.8199489 -0.6581249 -2.7358909 3.48847 4.9444404 5.2220874 -0.3943759 -1.7145815 0.34977788 1.3015164 0.7255418 -0.99804634 1.451439 0.79129946 6.713421 -0.97639054 -1.1933582 1.2038093 1.1072972 1.1612022 0.23578015 2.7707055 1.495082 -0.4294361 -0.7908324 -0.29956055 -0.20651197 -3.302844 -5.2200155 -1.9843171 -1.1682928 1.2747948 1.5185146 -3.9571908 -0.69480723 3.4395058 -1.4716984 -2.658006 -6.489004 -2.2793796 1.7700813 -0.443101 3.9423022 4.208588 -0.5901285 4.4657903 2.6755261 -0.61702085 -3.062801 -0.30972472 4.090727 -6.7422795 6.0949883 3.486505 1.5507164 4.518973 8.769729 -0.91408694 -8.224534 5.537671 6.011328 2.8542435 0.24484546 -0.73868126 6.3346934 4.006948 -3.888818 1.2131907 -3.697882 0.74313754 5.741711 -7.9864383 -1.1348488 2.44268 -4.326408 2.780043 3.349461 -2.6870413 -8.487491 1.2744952 -1.2818807 -0.993628 5.0016227 2.1604528 4.449319 -4.3591156 -5.7737675 0.036672093 -4.5662518 -3.6119993 3.7324436 -3.0740492 7.836743 6.496856 -4.751005 1.3242577 2.247353 2.7561855 4.750616 2.037025 0.99046975 -2.2512443 5.949767 4.097178 -4.7358756 -3.089705 5.317425 0.4777499 -3.8134234 -0.27298373 3.5936618 -0.4638038 -5.947795 4.9154925 -0.8709187 1.2194448 3.6635244 2.3445199 -0.21227872 -0.87136114 -1.0061624 -2.4131813 1.8489168 1.057122 0.041312635 0.46353263 -1.4629269 -5.705043 0.810024 3.0772157 -0.90227526 -0.23009959 1.9528706 0.92269343 3.6070998 4.141683 -1.5547707 4.4113703 4.4221115 -0.45509762 4.31159 0.8486758 -4.2900243 1.5640563 1.870405 -1.5267793 -0.24940503 -1.6381589 -5.5248966 2.199058 -8.039551 0.42658162 3.6321971 -0.473234 0.31620213 -1.9969301 3.3349392 4.9309897 -1.524651 -4.3622932 0.8363049 2.9917228 0.99167156 -0.91719675 -0.82883483 0.47376838 0.7750845 -0.38688827 -0.5615993 -0.15082644 -0.8364206 -3.4262226 3.1371608 0.67729694 -3.3684614 1.399176 2.2808733 1.5141773 2.226101 -0.6667732 -2.2405298 -2.0483623 3.0585406 -2.5838091 0.32054055 -5.545362 1.4262056 -3.403629 -4.068723 0.38871866 -0.87179637 0.95978343 0.18780053 -0.2278452 1.8982222 1.9917499 0.4453364 -1.4917758 3.1841068 4.4500976 6.5309534 -3.7513993 -0.40906763 1.0950214 1.4674902 -1.6853387 -5.286575 -3.4925797 -3.0424118 3.6539888 3.1126363 -0.9001274 5.9775515 -0.92484957 2.5922022 -0.31554824 4.2608743 0.9521859 5.2493777 -3.192143 1.7385105 -4.1558447 1.7285686 2.4316552 2.5413795 4.716897	Alachlor OXA is an oxo monocarboxylic acid that is oxoacetic acid substituted by a (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of the herbicide alachlor. It has a role as a marine xenobiotic metabolite. It is an oxo monocarboxylic acid, an ether and an aromatic amide.
14506806	3.6595042 6.0071654 0.9418998 -1.9244852 -1.843195 -7.9467006 -1.3759334 3.228559 3.7099326 3.966933 1.8766015 -1.8954215 -3.0008886 4.0597706 0.67529297 -1.7809734 2.0344644 -1.4166504 -7.1975408 5.376227 -5.6864843 -8.080527 -6.33751 -2.6654098 -4.5568547 1.2962523 1.050167 3.7954485 -0.77342355 -3.117976 -1.1827222 -2.5064988 0.9613112 3.2486584 6.8426266 1.3802577 0.72025365 3.8898897 -1.3484325 1.8098496 -6.1074095 2.2273273 1.7073698 -1.0549855 -1.0701872 1.2873572 2.4108648 -1.2717435 -3.6157138 2.8027632 8.148518 -3.0444813 4.6195297 1.6700963 6.0115337 -0.14231667 -0.578042 0.27140313 -3.7598808 -0.42585182 3.3995612 -3.2301052 -0.8576752 3.0205183 -0.7336081 1.2770169 1.4811665 2.6394243 0.35947394 -2.7538967 1.2086427 3.2107728 -5.3268795 -0.7201158 -0.6403102 -2.0423558 -6.753409 3.006721 1.5865929 2.331304 -2.71501 -5.3024416 -1.0033333 -0.34526968 0.653631 -1.8777857 3.8356037 1.977551 4.083913 -0.84335744 -0.7982849 0.24035493 -0.10528232 0.7639896 -3.2591763 0.9372673 5.1442823 -0.34819427 -0.6526904 -1.9504828 4.2611203 -0.9835502 -5.6479707 -1.7909366 1.2999365 -1.3082501 -0.95132077 -2.813341 1.1867114 2.4196198 -4.045954 -0.8614212 0.4458383 1.0557694 7.0170684 -1.4929996 0.7801554 -1.1036872 4.968888 1.9924004 5.816235 -2.043795 -7.318233 -1.7335764 2.702617 -6.1814194 6.911735 4.6091776 -2.619763 3.5157747 3.0308514 2.8093977 -6.1116204 4.2791286 8.583631 2.8510013 5.261124 -0.90134096 6.4330196 5.2850914 -0.3355058 -0.5147026 -1.3088316 2.2799857 6.7535944 -3.7975805 -0.87397015 6.393042 -3.0514734 1.6664574 3.7341518 1.2599683 -6.2787437 -2.2671847 1.3636224 1.8561463 7.416438 3.3651066 4.321347 -1.743002 -6.1965117 2.1958761 -4.1408997 -1.0595032 0.7415291 -4.940891 8.13326 1.4907349 -7.207205 -0.22955203 3.3921168 4.218119 3.732531 -0.4680798 -0.051752046 -0.76128256 4.3019805 4.820497 3.837333 0.46509996 -0.3002894 1.68076 -4.4400992 -1.5125531 0.031027764 -3.475991 -0.74552447 -1.1077006 1.0961716 1.0058802 3.4627657 4.5377526 1.4900835 1.2159858 -3.7514887 1.5572534 2.7794676 0.0718818 -2.0374134 -0.038820744 -3.3843205 -3.243585 3.6230042 6.4759574 2.4620943 1.8662691 1.6835202 0.56795913 4.2163982 6.1470194 0.39708716 0.10257506 -2.311305 0.01628688 -1.1266431 0.9902255 -2.0238774 -0.34405857 3.7546644 -1.4914145 -0.9469165 -2.274227 -2.1732626 3.6808171 -2.6570046 -5.3929305 -1.0430144 -0.07095296 -0.65628725 -1.7967694 0.84086907 3.3343747 1.0599585 -0.12826836 0.114688985 -0.24799998 4.886056 -2.5254223 -1.1456692 -2.1100981 0.18294305 -1.3511537 -1.9432242 -0.7437699 4.177004 -1.1446799 -0.011662304 1.8099015 0.683002 -2.647084 2.4336157 1.4914935 -1.0813429 1.3230425 1.7945362 2.9799185 1.5530517 -5.5094886 0.5112203 0.5340921 -2.048664 -0.7668934 -0.14149831 -1.3420084 -0.56883717 -1.6780901 0.55715495 0.30399656 2.378507 -0.78004885 0.5801542 2.9194326 3.2028742 0.7294527 5.286414 1.6667513 2.1645806 -4.212551 -0.041946903 1.5455945 0.9019948 -3.4572096 -2.0595522 -0.5754946 3.0029337 -5.6209083 -0.724878 -2.5318663 1.512634 0.6538371 2.823942 -1.4299607 5.8411894 -1.3428458 0.07619198 -5.720731 -0.88251287 -0.4481495 3.0316668 3.9904175	3-phosphonatoshikimate(3-) is trianion of 3-phosphoshikimic acid arising from deprotonation of the phosphate and carboxy groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It derives from a shikimate. It is a conjugate base of a 3-phosphoshikimic acid.
15602222	3.5605898 3.460371 -1.647251 -3.5749714 -4.6176972 -2.4355054 -3.4225657 -0.79191124 0.2268746 2.9221632 8.404344 -8.178808 -0.5569061 11.198634 4.0803623 0.9934689 9.01408 -1.2687837 -9.035529 4.3894086 -4.373293 -7.5121803 -3.7263622 -2.1321712 -3.6687598 1.1153195 -0.8447859 12.538036 -1.551266 -3.7747085 2.3879642 -0.82046807 0.39805806 5.6257176 7.940361 1.6254106 -0.3657501 2.4292383 -1.9426775 -0.45220578 -3.8405864 0.53570664 6.1250587 -6.6928887 0.10280332 -1.145536 4.5885987 -2.5696437 0.062004596 5.3364887 4.773683 -3.0562408 1.9164343 2.0938306 -0.7649552 6.4563856 -2.59689 3.418876 -2.2524292 -2.201133 1.1927352 -5.7119436 -1.2720214 8.404678 -1.6211809 -2.2760324 2.006795 4.2142262 -0.98492277 -0.20762187 -1.6470553 1.6058747 -3.6785407 -2.5838554 1.2963436 -3.9505963 -1.5922424 10.4273 6.465101 6.768389 -1.8893374 -1.9952538 -2.3540862 5.3488007 2.211195 -4.2468824 0.5893644 -5.094661 12.785364 -3.9238632 1.4688165 -4.2410455 -3.821331 0.58730334 1.1151556 6.8309946 -0.8626977 3.761596 -5.834657 0.027044564 1.9892577 -10.075174 -6.5469546 0.3192315 4.1107016 2.939337 -4.4946356 -4.8651547 -2.2399876 3.4088454 -5.3221493 1.0793641 0.977155 -1.205891 6.9700236 -4.5123005 0.091197275 -1.6733701 3.141085 8.73752 2.1999247 2.6900806 -4.357334 -0.5566353 7.138671 -8.272544 7.4455924 3.6583538 -2.836688 4.800081 2.7034972 0.55579746 -10.520671 0.9745475 8.399776 4.107129 1.4240391 1.2658577 8.038238 6.4646482 -6.137601 -0.6410105 -0.6840534 4.086794 2.5479069 -7.1268697 -6.8682895 3.5709457 -4.0359154 0.87357795 -1.1796349 -2.0722985 -10.885079 3.4390614 0.9066023 -0.767504 4.4826136 3.5243602 2.5447955 -5.117843 -2.0249903 1.2587382 -4.4333916 -4.1099615 -3.6411042 -2.1207285 8.846946 3.4894378 -2.4087596 -3.9283326 -1.4444218 4.230183 1.5945714 -1.0201981 -2.7432883 -1.9795673 -1.1542851 4.239717 -4.6897035 0.80611265 0.15139781 0.76351947 -6.652611 -0.32076082 5.2016487 -1.7230375 -4.035687 3.343245 -1.0604764 3.4786563 5.6377454 3.894886 2.5265589 -3.9264455 -0.36932766 -0.5079631 4.986236 -2.6631484 0.96570325 1.130695 5.312894 -1.0377288 4.9396553 5.922691 1.4705815 1.6710192 2.889475 -1.2988956 2.7312493 4.2503276 -0.8119203 1.7558658 -3.8971233 -3.0695097 3.1614304 0.20539844 0.31316948 0.44289517 0.34166223 1.6481782 4.6406345 -6.322079 -3.8935235 -0.8036635 -2.9503973 -4.7773714 0.96083903 -0.9107083 1.138196 1.4734564 1.7130948 3.483481 2.3175411 -2.3706503 0.8038612 1.5221503 0.46440625 0.74880135 -0.55183744 -6.0944448 -3.863542 -3.0802784 -4.2457047 2.0792406 -2.5212646 -0.5804392 0.7725638 3.6086185 -2.795301 -1.4972914 1.3165516 3.3808134 2.4073741 0.5324209 -1.0610361 1.8944719 2.9752884 -4.2550473 2.3282669 -1.6503252 -5.4854345 -0.4483606 -5.084417 2.4872217 -5.476427 -1.6876205 2.142553 -0.1060417 4.229103 0.89073104 2.933441 -2.5348666 -2.790875 10.214329 7.545384 -2.3790557 2.0924606 3.9386098 -1.6906272 -4.7817183 -9.988298 -4.646294 -4.654214 3.0247512 4.025129 -6.04833 -5.412471 0.13417631 7.219886 3.066954 3.0818055 0.08468404 9.886812 -0.006518334 -2.5794218 -10.041782 0.7798007 -2.4452121 1.4826379 4.2797794	11,20-dihydroxyferruginol is an abietane diterpenoid that is ferruginol in which a hydrogen of the bridgehead methyl group and the hydrogen ortho to the phenolic hydroxy group have both been replaced by hydroxy groups. It has a role as a plant metabolite. It is a carbotricyclic compound, a meroterpenoid, an abietane diterpenoid, a member of catechols and a primary alcohol. It derives from a ferruginol.
70678998	3.2848194 2.5631266 -0.700867 -2.367851 -4.384273 -2.5698745 -3.7185342 0.4018355 3.665305 3.5117648 4.4718194 -3.4089906 -1.373229 6.787698 1.1517562 -1.4493688 7.8813896 0.04739763 -6.0880632 4.082895 -1.0092251 -10.587471 -8.389318 -0.024101704 -4.5226717 0.20020726 -1.4966305 6.934523 0.90813804 -5.59557 3.2346501 -3.684481 -0.05001411 4.858134 7.050976 0.31844783 -0.9225332 4.316436 -2.4072824 0.33274925 -5.507439 3.702551 9.4837475 -1.5695992 -0.096987575 -2.0568044 1.3774585 -1.4373382 -4.688539 1.4812729 7.970278 -5.2030635 4.112445 3.0030737 1.2869735 6.517638 -1.787328 3.8466196 -1.8448869 0.66051424 5.604716 -5.642516 -4.457113 10.033357 -3.2070677 -1.3087698 4.4311776 4.638332 0.4192357 -1.8893129 -3.7599926 -1.1237267 -4.805996 -2.6586375 1.5063379 -1.8549514 -2.6452007 7.723831 3.561008 5.4258237 -2.97444 -2.058512 1.6399424 5.7764273 1.1879407 -3.9738803 1.5643091 -2.7898312 6.9730425 -2.2994864 1.4264349 0.75791496 -3.927951 0.4201054 -5.022709 3.4249003 1.514877 2.2075367 -5.379048 -2.7102933 2.171225 -7.5245934 -5.103854 -0.6357446 5.8532076 3.0641105 -1.7305089 -7.227373 -2.3893209 5.0290904 -3.287284 3.039419 1.0368267 -0.88617104 8.261185 -2.136922 -0.26590967 -1.9211464 6.838186 4.9934006 2.5438023 0.47548556 -3.6477656 -1.7212647 7.2044992 -8.846446 7.1438165 3.9072537 -0.93093693 3.9283462 0.3471455 2.5052698 -7.2208047 3.0733323 9.434277 4.718794 3.096206 0.30759022 7.338553 6.0995064 0.073403 -0.20487198 -0.14609104 1.9104892 1.7152467 -4.121805 -3.768676 3.3911245 -2.5638282 -2.909293 -2.7469268 0.26821986 -5.2148457 0.6622797 3.5271025 -0.81871235 4.457659 0.9594638 3.2974977 -2.9772477 -4.133931 0.73066205 -2.494431 -1.1116499 -3.7052677 -1.9896103 9.540147 2.6774719 -6.966868 -3.5860207 2.0812612 3.6966195 2.4742937 -0.47502816 -3.010468 -1.8203458 0.14090163 4.064813 -0.30061314 2.0204825 -2.576 1.7843317 -6.995313 -0.6430282 1.5207251 -0.6789751 -5.252685 3.2978296 2.1932192 0.6627499 6.142147 1.4269619 0.8672673 -1.0136217 1.4969531 -0.8943401 4.9828615 -1.0607679 1.8415909 0.7734079 -0.5430032 1.001299 1.1743983 7.8881965 1.7803787 1.525616 6.3974047 -1.317589 3.240285 4.4209204 1.5410897 -0.83865005 -2.3191643 -4.341301 2.7408714 1.4006991 -0.88024944 -2.4014733 -0.08650124 1.9097657 3.7950778 -5.0114574 -4.419474 0.21658862 -2.1600633 -5.9950266 -0.099192694 0.7396399 0.6892322 1.1224716 0.0892006 2.461034 2.6900604 -1.8529805 2.3421028 1.6637698 0.47226447 0.31460226 -3.0546138 -5.5253057 -1.7621756 -2.3788478 -6.4685273 1.9469966 -1.3729327 -4.4699817 1.5713307 3.7376597 -4.5959406 -5.009936 3.5931616 1.6092169 -1.328523 1.5481856 -0.4803606 4.626221 3.7575977 -3.6628265 1.5534188 -1.825512 -5.2532325 -1.7821808 -3.0937142 0.78755707 -3.0988648 -4.520521 0.024217144 0.9454442 4.283399 -0.7677619 2.0735989 -0.6172007 -0.04291162 8.541558 5.80163 -1.6403283 1.3488505 4.4735312 -3.8444564 -1.6487628 -7.985455 -2.58444 -1.2473818 3.6888783 1.4120383 -4.168012 -6.394904 -0.23536304 4.8246455 1.7231467 6.1563435 -1.3684623 10.215768 2.2767498 -1.6360238 -9.834549 1.9665221 -3.959312 1.6338509 6.51137	Pentalenolactone F(1-) is a monocarboxylic acid anion that is the conjugate base of pentalenolactone F, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone F.
70678974	-5.5824604 11.302858 6.876 -1.4684162 0.9938554 -33.524597 4.14857 -0.7764478 20.022264 8.05188 -0.2998422 -8.55834 -15.70232 9.421262 8.47485 -5.1053863 8.930359 -15.493695 -39.28566 18.958757 -9.641369 -25.689028 -19.353605 -8.825173 -14.230656 3.3553839 5.299989 10.438486 2.4430616 -10.458372 4.3680916 -3.6979032 5.274326 15.001355 27.740099 0.75213397 -9.148841 17.307112 4.8090363 0.609066 -18.022676 7.2710185 -3.038358 1.9864683 -5.4703403 0.18139553 -1.5751381 12.802234 -2.2049978 35.624523 12.421993 -5.3747582 17.453066 3.5227249 25.891668 -0.2509977 -6.440708 17.051899 -6.27687 -4.5341997 8.045539 -12.289749 2.598521 8.941622 -11.062257 0.41410393 8.243873 6.639098 -1.4093617 -12.363651 1.633956 8.024542 -18.180874 6.772207 -0.5045198 -11.498263 -29.15113 18.289906 -0.9905402 3.7315996 -16.33878 -12.551798 -9.903567 5.168335 9.926214 -4.307495 15.43653 4.798204 14.097845 -5.2771587 -2.1499417 0.13006659 -0.63939834 7.1121235 -3.4178405 -8.127688 14.911154 5.0026135 -0.39479405 -6.181138 16.64496 -1.1919348 -23.697798 -1.2209201 14.852803 6.436999 -2.9933157 2.6582286 3.166079 9.153074 -12.943953 10.378623 6.068834 -3.3895628 24.514051 -16.5007 -7.1835456 9.561254 17.036816 14.318565 15.52021 5.868807 -19.216436 -6.223797 12.008951 -32.33938 27.827345 14.070244 -20.547464 14.13608 0.34318727 8.332394 -21.964575 28.927496 35.414433 7.169257 8.213332 -6.016853 28.079302 23.212618 -13.955194 -0.53952914 6.4842257 8.382827 37.60198 -14.115624 -13.037454 27.97268 -21.658731 3.5279906 14.354607 7.09743 -16.834854 7.286539 0.7927722 8.97216 31.403217 17.389204 34.156876 -7.319839 -31.80801 1.1826895 -15.699883 -1.4741195 10.22977 -4.8446927 46.864582 13.32999 -19.54226 0.124386445 13.283197 19.024502 14.645463 -3.732778 -5.6909056 0.36957926 23.494816 22.794676 -5.696312 -4.099269 -17.709305 3.8477542 -16.553732 0.9227354 1.8388081 -5.9885798 4.705221 -13.563893 6.364881 -1.2320088 11.806095 8.893985 4.4298124 11.249691 1.1192049 12.636514 3.4893987 1.9937307 3.8572776 4.213917 1.1003784 -3.1070077 9.168274 22.917881 8.574263 -1.8503275 -3.083363 1.1733558 -0.5667801 13.520244 3.4052486 -4.362492 -12.322718 -6.4773374 -8.497205 14.45483 -4.5216484 0.054447606 8.693612 -9.870745 -3.662304 -0.35668942 -2.1811614 16.729517 -7.3579354 -15.829237 -16.130913 6.1849422 6.84068 9.225091 -0.3825369 4.233657 3.7068605 2.378965 -3.790243 2.6783545 17.545013 -1.6810174 -23.816969 -10.4453125 -4.9159994 -1.5343356 -0.5519298 -4.9801383 13.908827 4.046482 2.8941495 -11.730458 -5.0845623 -3.0555184 6.262227 5.8323417 -10.82342 9.414155 10.556962 13.557178 0.4701609 -24.607508 -10.691962 6.051754 -11.385061 -11.84111 4.2964363 -2.4810395 3.3238938 -6.974317 11.876934 10.357904 17.883583 -4.357963 1.9824741 1.0311774 2.6315718 2.345749 25.799124 23.696531 -3.1157014 -11.488999 12.714475 11.489838 -0.0771991 -4.022862 4.489126 0.64258516 17.108912 -15.597913 -9.610059 -5.986718 20.759493 5.8509398 10.004803 -10.626758 29.53735 -2.917914 7.5168347 -26.384369 -4.4191027 -5.9235044 14.763871 6.8863115	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is an amino tetrasaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine, all linked (1->3). It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
53356737	4.5936527 25.740417 8.447881 -14.7408285 6.8114004 -41.49882 -0.24135886 13.585007 6.4568706 10.909543 10.84418 -26.75303 -12.1328335 7.3188434 2.3123252 -8.525267 3.8083076 0.9341678 -53.88327 16.354837 -23.867277 -30.251589 -14.316901 -33.27798 -21.15473 22.895428 5.0306296 24.137686 -9.271147 -19.350544 4.229871 -9.978949 3.00298 25.843351 39.695663 11.601625 -14.439096 41.682068 -4.2723403 14.508985 -23.33404 -14.783845 -7.5944858 -6.4396477 -28.66291 1.4862975 -5.4482493 15.348106 -3.8550084 39.844494 27.976185 4.69699 24.943512 12.469382 34.281788 -15.365368 -0.8071928 10.354132 -7.050511 -11.10132 4.055951 -34.63427 9.266427 36.64833 3.5291123 1.2308688 3.1257796 3.237959 3.6989865 -13.684178 0.37701052 3.7305408 -24.9646 20.65508 -2.7279162 -4.4591055 -24.901318 27.162613 1.6030089 6.844762 -24.964466 -17.073277 -4.9158664 17.505356 8.093403 -4.1225486 24.392456 10.828748 35.6983 -16.441273 3.6015458 8.509415 11.623538 0.41356695 0.32498896 -4.7816916 18.999552 2.4626718 13.608972 11.838961 26.09528 13.306227 -29.963736 -3.5360446 -3.7935996 11.653773 3.5608425 9.271287 11.239952 24.956789 -22.545471 17.133533 -10.93521 -4.4126234 23.98919 -15.321847 -9.095069 14.230454 28.101694 29.184164 36.91691 12.2024 -38.35863 -5.0102687 14.169999 -52.70953 36.523476 35.28249 -15.180687 25.660172 24.221838 -5.909378 -23.753887 28.179235 46.58713 -1.940627 20.0201 -0.5346432 47.694214 15.443767 -22.103931 2.5231314 6.120692 14.874995 53.522423 -38.688885 -20.261497 44.451458 -34.475845 7.024952 24.276844 5.297462 -30.460278 10.523324 -12.373653 17.332897 40.11463 35.867836 54.846024 -9.529867 -41.926277 7.2673054 -27.54803 -14.71524 22.641918 -1.7800982 52.914238 25.799614 -23.746796 12.8744755 21.024605 36.24743 8.767274 -2.8393874 -8.638288 0.084990904 45.373734 26.31565 -27.71016 -27.10945 -12.930359 4.6330633 -23.256243 3.5272985 18.651403 3.8130429 5.7505383 -11.504402 14.8666315 15.720858 14.733453 35.258465 -1.355635 3.4868011 -0.41587636 14.726155 3.698322 15.827587 8.110635 3.084637 -14.2805805 -4.403957 17.352718 23.65376 13.790298 -13.739848 -2.3161216 2.9059134 4.0662856 15.572976 -1.4692175 -4.282796 -0.6112187 -18.592598 -8.08064 10.086208 -19.749374 1.553608 28.242655 -17.14007 -12.390052 4.1472216 -9.345962 21.561466 -40.31161 -12.7861595 -23.669018 3.1292975 -6.6551704 19.484137 1.536006 8.734001 -10.712094 -3.633392 -2.7055159 -0.06359797 39.69016 0.06307493 -23.644804 -4.2095156 -7.198788 -9.7020035 5.1358666 -7.4451785 23.683811 9.671794 3.397023 -16.875473 -9.02858 11.005928 16.489897 1.7249082 -9.265114 15.375775 12.404528 8.220082 9.115412 -37.16137 -22.813625 0.081774816 -6.521349 -17.35655 1.941195 -9.288553 17.235332 -4.912202 12.315232 -9.368206 27.154242 -9.980348 -9.446778 -4.654576 3.1800215 -0.8300036 24.659634 43.597363 -12.724455 -24.1239 23.827072 -0.22991994 -3.1983814 -11.151954 -7.0841436 -5.923519 32.19451 -5.3935747 -3.4425242 -9.240202 26.134165 14.0711355 20.271654 -6.101983 35.945183 -4.864804 10.601295 -34.107533 5.315686 -4.7032623 21.857092 16.150745	Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(t18:0/26:0). It is a conjugate acid of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0)(2-).
16216517	8.728692 9.6515465 2.1805499 -4.184052 -6.448629 -13.501503 -8.562717 -1.5550399 9.765739 12.968914 10.842167 -11.881821 -5.955063 22.115028 6.7348046 -1.8341229 19.846685 -7.0322046 -23.009657 12.480707 -6.496982 -21.39801 -17.36758 -1.6203724 -15.985944 4.2472343 -1.0443673 22.136517 -0.54851586 -12.189779 5.022577 2.0421953 0.17760989 12.394815 22.693325 -0.7241454 -3.9305718 12.010794 -5.1009655 -0.16760191 -14.023124 7.5621023 19.771914 -3.8528097 -2.9753647 -4.0774074 1.9242798 1.8721355 -3.210551 15.966636 11.393105 -11.229645 9.5036745 0.8701307 8.686733 11.5240755 -2.905446 13.425186 -3.0568326 -0.7020712 10.774167 -13.747716 -6.1560106 19.640942 -7.6403766 -4.8592772 3.677053 7.0195274 2.9573984 -9.276897 -6.41938 2.8132825 -11.938921 -1.4015224 7.344883 -8.596165 -8.383796 22.729029 4.4094534 7.869995 -7.4732122 -6.3608046 -1.4909701 12.179219 5.337087 -7.2402496 9.156155 -6.54158 19.429327 -7.7243013 4.526743 -1.9274491 -5.8413234 4.5960407 -2.5336688 5.343832 3.074952 7.714701 -7.597347 -4.544988 4.7172546 -16.347334 -14.8004875 2.1495569 11.4700165 10.168427 -6.62997 -13.457058 -2.8345973 11.702636 -12.740966 10.928981 5.360125 -4.878459 19.053608 -12.241049 -2.8039122 -1.7202218 12.534556 15.252831 8.713413 7.8331785 -11.132247 -5.4804354 15.420879 -26.180777 19.575068 6.461814 -9.22295 14.7731085 1.0648988 4.047946 -19.068533 10.0799675 22.729807 9.385063 7.7642884 2.559203 20.591423 17.723396 -11.667931 0.6464347 3.789334 8.398748 13.842132 -13.366183 -13.076834 14.600675 -12.556808 0.411575 -2.6030977 -1.2615577 -15.018848 6.204048 7.2649884 1.3086972 14.687997 12.778122 19.243917 -9.042797 -14.818748 3.9249299 -11.484799 -6.5676913 -11.619002 0.48882625 25.735949 7.70636 -11.389333 -4.291804 6.0967984 13.325996 4.008261 -0.7571669 -6.468002 -3.162018 4.31216 14.976449 -3.433497 3.4481452 -11.294202 7.5105157 -16.011356 -0.9275766 7.4758377 -2.4603422 -5.3098087 -2.051251 3.1462705 0.6132391 13.8344145 8.594243 5.634318 -4.8689966 4.6795535 4.287411 10.479528 -3.3349967 3.3925316 5.3286223 3.6081688 1.8723665 9.186516 18.8262 7.5010295 5.2413917 6.6413736 -2.0214818 4.2664504 11.91928 2.4995766 -2.9246469 -12.665061 -11.683654 1.0546637 6.078083 0.7298715 -2.503741 4.1608253 0.4798398 6.6314745 -8.885231 -7.508126 3.8752215 -2.1954298 -17.81727 -6.943711 3.046923 5.60851 9.344808 -0.61438286 2.4678433 8.899002 -4.443785 1.824814 4.2984695 9.821661 0.40376043 -10.1643715 -16.450024 -8.58499 -2.8240976 -10.284265 1.8568398 -3.5785923 -2.382377 0.30810583 4.372388 -7.6046515 -8.776766 2.9248865 5.078547 -6.0815973 2.5611758 4.91299 16.281725 6.1805124 -13.911226 -0.62845594 -0.637413 -15.56617 -0.9379124 -5.9886565 -0.3037572 -6.614782 -9.036843 6.2894516 0.5589534 9.766213 -2.5672872 0.10163477 -1.1794168 -3.7167845 14.496372 16.206768 4.7655425 -2.1996713 0.49131733 -0.29274452 -4.428446 -15.390569 -6.724498 -1.0363305 2.0877824 4.378984 -13.132035 -18.044859 -1.6639427 19.321754 7.675995 8.011858 -3.1632872 26.426146 4.9359956 -3.4370208 -24.424337 1.2117567 -5.908904 4.7768416 12.29159	Oblonganoside A is a triterpenoid saponin thatr is the beta-D-glucopyranosyl ester of 3,23-O-hydroxyethylidene-3beta,23-dihydroxyurs-12,19(20)-dien-28-oic acid. Isolated from Ilex oblonga, it exhibits activity against TMV. It has a role as an antiviral agent and a plant metabolite. It is a triterpenoid saponin, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative, a hexacyclic triterpenoid and an oxacycle.
72551443	-4.343719 5.09575 0.6964948 -2.4797091 0.6222339 -17.271801 -4.789785 1.838733 5.979488 1.9956299 8.137494 -12.126961 -4.6146436 17.326145 10.478502 -0.97166026 8.463283 -3.8300161 -23.34717 11.037127 -5.799699 -12.2345 -3.558889 -8.324196 -1.9914292 0.07301974 -0.80883723 10.565123 -1.868848 -3.8280296 1.2543616 -1.036523 6.6885004 7.389512 8.489179 4.2483387 -1.9661413 6.1702137 3.0080335 -2.8835526 -5.565185 3.2462173 -2.8884475 -7.4318004 3.0172825 -2.6587577 8.25117 -2.0319843 3.1205356 16.68989 8.885616 -1.8571944 6.4906654 4.818819 4.387154 3.003055 -8.077161 -0.8132359 -4.6879745 -2.6376002 -2.561122 -5.905474 -2.5541692 3.829092 -2.664652 -2.2935603 2.5043077 3.822174 -2.41296 1.8464763 4.372134 -0.027750537 -3.854651 3.436952 -2.5793922 -7.677335 -13.91213 17.374168 8.060771 8.736336 -2.2529395 -8.468137 -2.0955603 0.6850911 3.7153301 -1.4066808 2.4812062 -2.1285954 14.089398 -6.381603 -2.2188194 -7.997215 -0.5009222 0.29492813 2.9289384 -1.1670916 5.6259656 2.064349 -4.5739317 -0.6965903 3.472665 -8.905648 -13.345934 -2.4306023 9.548261 4.4932117 -0.05660631 -4.1560526 4.1695147 -0.2614326 -8.163318 1.324678 -1.0441321 -1.4446944 14.472996 -8.714647 -1.1831911 -0.22809032 7.5513973 10.942053 9.587361 1.9966128 -10.7035055 -4.314456 10.604126 -15.353275 11.316482 8.710157 -12.053812 5.2561646 2.36417 3.3539314 -12.980717 6.4109025 20.678463 8.607392 0.7856937 -5.621863 9.889437 14.249187 -7.780398 -2.5128477 -0.927778 7.3636136 20.44602 -9.749915 -4.7832637 6.6071343 -11.126449 1.7875248 13.384706 -1.8734353 -19.20505 4.5583825 -5.35879 6.892192 14.063512 4.7906775 7.9723816 -10.799044 -10.499397 1.1588724 -5.0432053 -4.454103 13.789891 -4.266489 23.176304 8.137102 -5.423279 -4.3647904 4.1273384 7.4012938 10.31605 -4.4599166 0.8979247 -0.11559565 9.511875 5.741029 -5.52812 3.3500433 -0.47330797 -1.4022895 -13.548073 -4.0254536 4.6866302 -4.5650296 -4.3428764 0.4264455 0.67946875 1.081121 7.972443 0.5355914 2.0396717 3.7720153 -7.361097 2.678246 4.384131 -2.2722087 -1.5635306 -2.088613 2.7040424 -8.675283 5.0580416 8.194448 1.027888 -1.1909618 -3.84298 -1.7934566 4.3213887 5.56937 -1.9870677 5.348108 -3.5752578 -1.8966125 2.2703598 4.59522 -1.9776835 5.889008 0.5728805 -7.172676 1.1244782 -9.699262 -5.769161 1.7989836 -7.5000076 -6.5940347 5.125132 -2.2982366 4.520249 -4.6554513 4.4833975 10.803555 3.9735446 -1.6712265 -6.097326 -0.66714233 2.4642363 1.160866 -6.209913 -5.2014217 -0.979241 -7.713776 -5.817851 -0.7888751 6.430472 -0.5027312 4.4266953 -3.7048473 -3.8393178 0.96688724 1.7038776 7.711296 1.6456227 2.7408752 -0.8055649 2.776689 2.5423472 -12.997621 -0.9020644 -5.468202 -4.233466 -8.436315 -4.095979 5.61573 -7.4060383 -1.898936 2.0371113 2.0739315 4.066417 5.2983546 5.25827 -3.157242 -0.41039568 12.141124 16.772259 4.998054 4.963779 2.365572 5.894566 0.7295704 -9.213174 -8.945601 -5.8397565 6.5602174 10.389876 -9.247511 1.6177026 -1.7677605 13.251224 3.8572326 1.7555919 -1.1610205 15.275424 -2.9231894 4.7807393 -10.147504 1.5172851 -4.3627963 5.9032726 6.3037686	Isorhamnetin 3-O-beta-L-glucopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-L-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.
25203433	1.5912695 3.8241594 4.208859 -9.653577 -2.2026083 -10.722837 -0.41294098 5.634782 -4.445607 4.1151743 5.892203 -5.70071 1.0795364 -6.814489 -3.5069993 -8.162172 -2.5263255 0.17236376 -5.7748666 3.6066058 -10.542749 -9.911844 -7.483485 -10.938797 -1.7119002 7.2923994 7.8490086 5.447714 -4.117278 -9.925688 -4.804292 -10.0634365 0.6696936 8.799345 3.8812532 4.7490773 -0.48795712 9.121295 1.4841115 14.022987 -4.8184223 -5.206864 1.6977024 0.87190974 -10.713634 2.2374592 0.62681425 1.6599765 -5.7856317 5.8282886 10.5064945 1.9165937 5.279926 7.8482633 7.2882676 -1.3494807 6.1501703 -0.9214225 -1.7108983 -0.9531919 1.3699509 -4.953556 3.7969131 4.4260373 -4.8364334 3.300481 4.7165475 0.18402201 2.817226 -0.26396218 3.5493557 6.858259 -7.70516 -1.2801801 -6.985584 -1.5007769 -6.000526 -2.8161967 -1.0693537 5.0282626 -7.5165744 -8.887164 -3.2454758 4.119772 5.3304763 -4.03984 -1.5034983 7.96691 0.88540137 2.3088431 -1.7595476 4.835767 -0.6694287 5.7647314 -3.9303038 1.0969203 2.7795901 -2.0864317 -3.7472336 0.55441964 3.2638555 2.2763124 -5.328012 -5.5085 -5.0169992 -2.2846437 -2.4517267 -3.4892526 0.5774723 6.722515 -5.9129086 -3.6104825 -7.694443 2.6688046 2.1039014 -1.1628734 3.1138203 1.6596205 3.1852791 5.9540257 7.3084784 -2.722641 -4.576517 -3.1560779 2.2490554 -7.7599664 10.302211 10.072754 -0.5193735 3.2258077 10.616383 -1.210937 -6.1193023 5.891873 5.45315 -0.33929622 -0.46197703 -1.9700843 15.475393 0.48586154 -0.1290774 -1.8966634 2.96098 11.065441 10.57629 -11.0231 0.060525104 6.4657073 -4.2577066 1.7865165 1.928322 1.3320915 -7.3463454 -0.7833919 -0.199565 -0.57156765 8.30456 5.0684667 8.164291 -2.887065 -14.762818 3.345985 -2.4104273 -8.707749 3.3568783 -10.480086 8.024462 5.212921 -9.127017 4.0705166 -1.6198606 5.2932878 1.9294943 0.9350301 1.3717035 -3.4078944 12.176341 8.3490505 -6.407477 -12.820259 9.857854 -0.69947803 -6.1951213 4.7407455 4.7029214 2.0892928 -6.544998 2.4130318 3.2398517 8.085132 9.157314 11.381376 0.5826298 -3.441906 -8.765036 1.6215253 3.336811 5.667803 2.4821033 -2.8009303 -9.961811 -3.6663384 3.5080597 8.047346 -2.5155718 -3.4133348 5.292644 3.8159294 5.0295653 5.0603247 -1.1660761 -0.057922583 0.8740974 -3.7391071 5.66616 0.9944001 -10.861183 -4.2259793 4.8093657 2.2128532 1.303243 7.3491483 -6.2677336 4.862589 -11.924654 0.48644423 -0.3091249 3.3748977 -8.322708 4.3453083 -0.4358283 3.210281 -9.107409 -5.6274166 5.2110543 1.477008 8.694998 -2.080856 -0.5089768 1.9619892 7.2548275 1.5789047 -2.9359155 -3.2850473 3.844976 -6.1737504 0.044119876 1.617053 -6.6230927 2.9389982 11.2259445 3.7576146 -1.7098429 3.570289 -3.0555274 0.10872388 10.762592 -5.7716603 1.584622 -4.7700415 4.7561874 -8.623324 0.3039084 -1.8801762 1.8514638 3.3331943 4.0060897 1.7635556 10.256312 -5.368578 -4.3421545 2.2988641 10.034547 10.114363 7.681662 -0.25233713 0.7387587 -0.80277 -5.3527026 -3.3295534 -6.319759 1.7532223 -2.102798 -1.5656083 8.423703 1.2842348 0.71121377 0.26371223 5.8738585 -1.5092714 16.431074 1.750562 5.978715 -3.4654393 -0.75106096 -8.664757 1.9233785 0.817335 9.573904 3.7944396	S-(3-carboxylatopropanoyl)glutathionate(2-) is dianion of S-succinylglutathione having anionic carboxy groups and a protonated primary amino group. It is a conjugate base of a S-succinylglutathione.
15276861	1.632907 7.3049545 -2.5585728 1.7524647 -0.5892349 -7.638544 -0.6904467 3.370302 4.9232626 2.8540564 2.2213523 -4.505012 -2.2382479 7.641703 0.11894509 0.6091894 4.9245543 1.2976207 -12.752566 6.251668 -4.3588486 -7.4074583 -7.043489 -2.4071891 -6.2683234 0.16017556 -0.7417808 5.6868725 -1.6688163 -4.1182885 -0.28739452 -0.14433518 2.7073615 5.710436 8.708691 1.2794176 -0.5755722 3.7303286 -3.0018988 -2.1915011 -4.0900226 3.5599506 0.6510666 -1.455242 -4.5492387 -0.13105008 1.9780692 1.242347 0.40451348 3.0812647 5.338972 -3.320038 3.9428394 1.9959619 3.433889 -1.4927336 -2.0749044 -0.04023823 -4.5701437 -2.3026145 2.3822596 -1.301599 1.3177774 7.5563445 -2.8996007 -1.0595858 1.6005641 4.5343375 1.8935146 -2.1715307 -0.74275255 3.4589925 -5.8692026 1.8727081 2.499796 -2.5993755 -6.6783195 7.3910203 3.1122239 4.2349167 -2.4910839 -5.023678 1.025262 4.4808254 -0.73781395 -2.4325526 6.870083 -0.5351939 7.3119555 -5.2218723 -1.6698017 0.22488704 1.2503562 0.6466245 -4.806932 3.236406 4.330952 -0.9585485 1.30406 -2.2955046 2.324031 -0.7227641 -8.241291 -1.4892511 5.843343 0.29073736 1.0009072 -2.956592 -0.7703459 7.330106 -4.7854586 -1.9312104 -0.33867693 -1.1390264 8.75851 -3.9332979 -0.92810994 -0.5768422 6.3367267 3.572254 3.9427958 0.14103852 -11.598928 -1.2255945 5.7316966 -9.129518 10.8679495 4.3985415 -1.808039 6.7332172 3.2328458 0.560791 -9.074958 7.6139135 12.783879 1.0471653 7.7963142 1.0176443 6.1278315 8.452377 -0.1889371 -1.2811682 -0.15959999 4.1122694 9.790225 -1.0731025 -4.5202584 11.075407 -6.104837 1.2895248 5.3001823 1.9753119 -11.619918 -0.81137353 -1.0663183 1.072184 10.376819 6.224176 7.021253 -4.320994 -6.8383055 0.38992995 -11.805062 0.19972102 0.28999913 -4.6190658 13.51779 4.377585 -7.184135 -4.3045077 2.315052 4.89574 5.898601 -2.8071349 -1.5362631 -2.0804067 6.433642 6.27285 1.893737 4.367908 -2.9533958 0.19693825 -4.2200212 -1.3830649 4.020177 -3.690477 1.6047857 -1.1330063 1.5864514 -1.6452827 5.469274 4.5211563 2.5000086 -1.468813 -1.1367278 5.535712 2.2149527 -1.5814455 -2.1958876 1.9985466 -1.3951509 -3.5487072 4.38373 5.90248 4.3845596 3.2252064 0.6411674 -3.5171592 1.5738009 4.7868247 4.731359 0.58511114 -1.6869234 0.35491157 0.39565358 3.1650593 1.1655358 1.0634122 0.37771994 -2.2912586 -0.70723283 -6.502331 -1.2323396 1.3475153 -4.8915195 -6.507729 -3.786879 -2.1407666 0.2507425 -1.6649342 0.15016764 1.9913068 2.1794283 1.6508877 -2.259103 -0.3720373 5.798757 -0.93540555 -1.8596461 -4.2886763 -1.2485334 -4.193271 -3.073921 0.4997259 3.00794 -1.7862793 0.83266866 -1.018153 -0.2631678 -2.1963944 6.008256 2.9664156 -1.3154511 1.4390379 -0.15584783 4.822476 1.3409865 -8.857829 -2.853325 -0.18187612 -3.8922274 -2.3659523 -4.0386496 -0.055754542 -1.7815557 -2.815758 2.500164 -0.46587518 3.0807092 0.5988656 1.5423769 0.3456594 1.1420318 -2.4005883 7.455444 3.0783901 0.5560734 -5.7360945 -0.7311157 -1.1332846 -1.7675515 -4.737478 -3.1550782 1.4903138 3.271615 -7.5479374 -3.1266804 -1.4025003 5.528392 -0.11642107 -0.4635463 -5.250548 9.71476 -2.0891051 1.0042837 -6.18154 -0.48595312 -0.46000335 1.0847505 4.3805184	5,6-dihydrothymidine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having dihydrothymine as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a dTMP.
10977329	-0.47160524 5.683821 -2.9014235 -3.1314957 1.1648605 -4.8423915 -4.396199 3.8462043 -4.1312313 2.9327567 3.9228585 -2.839013 1.2870215 3.9029117 2.4479659 -1.9944398 1.9885483 0.7207279 -5.855818 3.3945572 -3.7763402 -2.4569092 -0.7137288 -4.256615 -0.9991259 -1.3141873 0.5606868 4.0611944 -1.2031732 -4.0073113 -1.0236529 -0.651415 2.0613854 2.8066092 1.5021691 5.439923 3.6540515 2.0081227 -0.5566274 1.6966432 -2.454878 0.9717359 1.6747627 -0.97265834 -3.002566 -0.45832112 6.249959 -3.7693782 -1.6171166 0.63738525 5.4519234 0.849056 4.109396 1.8578285 -1.0687897 -0.45122573 -1.5568484 -3.2790766 -3.7115107 -0.615101 0.5446444 -0.06357676 1.5788376 1.9846246 -3.6946568 3.771111 -0.62857676 1.40929 -0.6488043 0.50444746 0.8815311 3.7879968 -4.4347167 -0.6062656 -3.4395175 0.031931266 -5.5049186 2.8123796 4.964461 6.4098115 0.26836878 -3.2233222 2.2815483 1.6830754 -1.6664912 -1.205887 -0.18471521 -1.6672721 4.515038 -0.38909397 -4.021991 -3.909126 -0.54026043 3.2276373 -1.1833838 0.5771465 0.56980467 -0.96710545 -4.2832065 -0.612832 -0.69794893 -3.563589 -3.7429154 -3.035735 2.4810274 -0.57701844 -0.9269739 -3.340753 1.0341425 0.8416388 -2.680509 -3.7877834 -5.203833 -2.132019 2.281493 -2.6658733 3.219487 3.2946756 -0.017650373 4.3959727 2.981524 -3.1838167 -3.2968028 -1.2605401 6.069156 -5.1642933 6.98563 2.3052099 -0.08796276 1.02136 4.5423346 0.28417754 -6.6534305 3.8141663 4.502534 0.55535525 -2.1007934 -6.3086195 1.5621486 4.9879603 -0.5652415 -0.44322532 -0.5513475 3.5112805 6.425316 -5.4272375 -1.3509438 3.0187452 -6.063973 0.75583935 6.8723483 -3.530604 -7.397004 1.3851886 -0.18479204 -2.346415 2.9680674 -1.0689647 1.3698909 -7.008656 -1.2960815 -0.09025587 -5.0881124 -0.6216544 3.1647663 -3.201271 7.0039945 3.286271 -1.91588 -4.072495 -1.3020719 -1.8984222 6.5244045 -0.4393896 3.0989861 -3.1216102 2.7698934 -0.21263874 -3.1396065 -0.8307415 5.8736963 -1.1252539 -2.314176 -1.7494951 3.0984724 -0.5617004 -5.3088155 1.9156431 -2.1396024 -1.6284759 7.9930415 -1.61834 0.8262587 -1.525061 -4.175228 -2.1305943 2.1230361 -0.6177678 -0.69543463 -0.6141246 -0.010754585 -7.2656975 2.2723436 3.5743978 -0.124747634 2.0700188 1.0376644 -1.06709 6.1523004 2.5672576 -0.065316804 5.5489664 3.0790768 2.7370465 3.7023962 1.41726 -1.3572668 1.1050767 -1.2682631 -2.754457 1.8385752 -4.1992836 -5.571124 -2.2431056 -4.9533215 1.4060855 4.3890076 -1.872899 0.40030974 -2.614685 0.025422752 5.7049437 0.6251932 -1.5312215 -0.85020024 0.7534408 -2.3930087 -1.2872896 1.173287 0.123222545 0.31283793 -4.0740495 -2.499476 -0.1801735 0.26051036 -0.8811796 2.2095397 1.3366048 -3.6654963 2.5069115 2.7252598 4.564312 3.844542 -1.191607 -3.8028378 -0.4082279 3.9744153 -2.8476737 1.7707387 -3.947758 -1.1606842 -2.3269534 -4.359928 1.0281751 -4.010114 -0.88509905 -0.105594784 2.5222716 1.8038168 4.065771 1.439479 -0.4429522 3.3649404 5.3460383 5.7036457 -4.557989 3.0332909 3.7957642 -0.72419053 0.41492423 -5.660668 -3.3727858 -2.773306 4.281385 2.2112262 -2.115197 3.8513105 -0.75695884 1.2272235 -1.5370876 2.779418 -0.13142696 2.8834684 -2.0883868 0.5270469 -3.3048897 0.22917946 2.7693052 0.46452352 1.6675378	2-formamidophenyl-2'-thiazolylketone is an aromatic ketone in which the two substituents attached to the carbonyl group are 2-formamidophenyl and thiazol-2-yl. It has a role as a metabolite. It is a member of 1,3-thiazoles and an aromatic ketone. It derives from a 2-formylphenylformamide.
131801245	10.537294 18.897919 7.5912585 -19.552536 3.1965778 -15.464578 -10.439305 16.128235 -13.72163 12.84483 21.006437 -18.753256 7.066987 -7.3631473 -3.1056662 -12.277322 1.6366855 18.78758 -28.495241 -0.3568198 -13.340498 -8.517404 0.9103316 -33.602844 -11.326151 18.27985 1.5655693 27.7119 -17.992296 -17.709982 1.8840048 -14.543469 -6.598504 16.333166 25.082472 16.863958 -10.469663 37.16464 -5.6345353 17.455126 -5.466395 -22.487196 -4.133711 -11.162238 -28.367851 2.4718797 -4.6507835 9.771263 -4.4041543 15.454542 23.781124 11.60872 18.639818 15.762761 14.406528 -21.457022 2.4382207 -3.2436943 -1.6051294 -10.962398 -3.1977506 -30.192907 2.4587283 36.3333 15.176171 2.6244857 2.359462 -6.0994935 16.23994 -7.656975 1.7324009 -2.3116596 -16.352127 15.813544 -6.923651 4.1999993 -8.56783 19.723005 7.718051 6.811603 -18.052279 -3.5072105 2.130128 20.024183 4.8881183 -0.9677588 10.409945 11.271092 36.037148 -20.290567 6.8500094 15.648353 19.28856 -4.743832 -2.0034842 -2.4949727 8.406893 -1.9751117 17.34739 18.093239 16.354658 12.29551 -15.354686 -3.389982 -26.602724 12.486305 4.286441 -0.25827825 10.819239 26.345758 -13.28747 10.588808 -27.306463 -5.3989906 3.189101 2.9749303 -10.913747 11.085216 18.850662 24.776403 35.578117 7.6365895 -14.376274 -1.487465 15.694505 -47.33901 24.13814 35.202282 1.1449528 24.22353 32.442913 -19.414291 -12.979616 13.365633 23.78418 -8.053513 11.617047 8.522321 38.492523 4.406876 -17.523302 1.2989358 -0.4175401 13.34824 32.13539 -45.747696 -11.012637 32.547386 -26.358742 2.7339435 7.3935666 0.75468576 -23.871964 6.7666354 -12.306168 10.751049 15.789356 32.21557 44.721035 -5.636823 -32.8748 8.829706 -16.13153 -20.743998 23.373686 0.8941977 17.6697 27.077284 -17.877636 21.451132 14.166962 25.76988 -3.3976622 3.5596855 -7.7696757 -1.8023937 40.475136 14.252103 -29.440235 -32.532852 2.9821742 5.4799323 -14.219401 3.403105 19.87884 12.940598 -5.5800653 2.155699 14.750443 23.137632 4.798026 39.292206 -4.877427 -2.9362626 0.17721224 4.486532 8.385362 18.145918 11.997168 6.001906 -19.870924 -1.6941633 10.626772 10.588361 7.3951516 -17.864008 2.3199177 -0.94587773 3.1441567 3.9992356 -13.3437805 -1.5051225 14.687349 -26.525112 0.39201987 -4.1670866 -14.418371 -7.4195175 29.876974 -9.569245 -10.693126 20.103636 -16.665766 15.118195 -52.50087 6.9167295 -16.349905 1.4779788 -17.13211 18.562609 5.642648 8.507534 -12.999164 -16.826488 5.2458296 1.598209 35.661076 -3.1384706 -15.7174225 -3.5353127 -2.631704 -5.9463053 9.757951 -9.813896 10.054149 10.102597 3.835453 -5.026462 -9.705768 26.078812 18.686794 -2.268966 -2.521616 3.0906072 6.235201 -9.0567465 20.004427 -22.402943 -18.968407 -11.44282 8.239641 -16.48589 -2.227935 -13.573987 18.006773 -0.46563694 3.0031195 -15.681826 22.194466 -11.67559 -13.97945 -8.881159 4.9934225 4.853064 5.2695174 37.274 -10.366419 -14.505102 21.977695 -10.398137 -13.293716 0.11595987 -11.823749 -5.2313366 25.998226 13.491872 5.6819024 -9.661449 18.940773 16.525229 23.677385 7.126 18.929863 -3.6508934 13.85678 -16.94872 11.872324 1.0672679 9.765862 14.992348	1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol(1-) is an acylglycerophosphoacylglycerol(1-) that is the conjugate base of 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol.
5488196	-1.1416243 3.9719334 -0.7890269 -4.9294686 -0.29265833 -6.7312922 -2.4870636 2.5840044 -4.228913 0.74229425 3.9790885 -5.0893583 0.86399156 0.68082523 0.012147099 -2.6945708 -0.821395 -0.32970333 -6.5308595 3.876103 -5.6708508 -2.5105038 -1.380998 -4.938438 -1.059306 0.20043316 0.9896735 2.8848996 -2.308616 -4.744505 -0.42304784 -2.3206644 1.3751668 3.065039 0.8608746 3.891828 1.3455858 2.1168091 0.2630064 4.4568977 -2.6795814 1.0779688 0.23511794 -1.9528998 -5.9198437 -1.5253669 2.7042441 -0.11393008 -2.2314625 3.3973596 4.959886 1.7750509 -0.087691486 2.5603366 0.9812386 -0.73811543 1.0167583 -1.2777388 -2.3523078 -0.97934353 -1.1957828 -2.0057092 3.6445825 3.7558243 -3.6167986 4.0806017 1.480397 1.2703599 -0.68711096 1.8896126 -0.25116166 4.677827 -4.4704776 0.0051145107 -2.7257688 -0.39631373 -2.706956 1.4456588 0.99311566 6.0733447 -2.7920325 -2.5707202 -0.14632568 2.451592 0.9934963 -2.8382509 0.91541517 1.0589386 4.3835998 0.15673038 -0.9268781 -2.6975503 -1.3149699 2.914918 -0.20146137 1.5005075 -0.16545388 0.024518527 -5.5696964 0.50767493 0.5715166 0.33322686 -2.7638206 -3.075476 0.98075527 -1.6640124 -0.8030339 -1.6802738 -0.314598 1.5052807 -2.170646 -5.1938415 -4.9980283 -0.3645336 1.9753582 -2.145582 3.7933855 3.2943957 1.1354399 3.8830647 0.37250692 -0.4903695 -4.219619 -0.40713203 4.6380553 -4.85216 5.0003104 6.3966846 0.4882536 -0.55479527 7.0469317 1.2189312 -5.4385233 3.534639 4.546537 0.28765696 -2.953934 -2.6056442 5.200856 0.31487116 -1.0540504 -0.55154455 0.8261003 3.8090444 8.495357 -7.2314296 -1.3027296 2.3346791 -4.472308 1.0585098 5.1360793 -3.6365674 -6.7217774 2.171591 -0.9218341 0.45870444 3.6948614 1.3710899 2.6403873 -4.4765153 -3.8124301 -0.42819798 -2.2776382 -4.1063385 2.1528106 -4.0779037 9.579492 2.5865977 -2.357668 -1.527435 -1.7793393 1.657542 3.4651392 0.37284073 0.77509284 -3.6127665 8.107414 3.2500772 -7.8526525 -6.713874 6.4133854 -1.2638623 -4.752301 1.1916826 4.7952247 2.8046405 -4.2170177 1.36835 0.81923276 2.1984699 6.107282 1.8102235 1.3973672 -4.755814 -2.9623806 -0.5185588 2.253058 1.8140386 0.51327956 -1.6688094 -2.7627752 -5.228837 1.0453597 2.6361585 -0.030794485 -0.44178152 3.4281812 0.3060912 4.700886 2.8728034 0.9182117 2.659911 0.44375587 0.84684736 2.734407 2.092416 -4.85624 1.2688558 2.2570927 -0.9951015 0.33407897 -1.8251675 -4.276223 0.67344266 -7.171069 1.1052157 0.47279412 0.58107954 -3.585496 1.6329126 1.0670701 5.866584 -2.6336577 -2.2640305 0.5803135 0.92502916 0.3788818 -0.33175626 0.023793457 -0.07516843 1.059315 -0.82592803 -0.8878071 -0.06428376 0.33598214 -3.4181952 -0.18847242 -1.2740626 -4.339359 1.820448 3.5569677 4.50021 0.54695785 0.926988 -3.5296721 0.5854524 4.805398 -3.0685842 1.7767419 -1.5478919 -0.46358836 -3.2859278 -2.9709077 1.164559 -1.3473862 -0.3218488 1.3938396 2.2117507 2.9167786 0.12560469 -0.36844093 -0.97976124 1.8976899 4.905012 7.099166 -3.0537949 0.905134 2.9353702 -1.9969928 -1.0396285 -5.216687 -3.1386664 -2.2052994 4.9487076 4.8640327 -1.1861249 2.9276385 0.6593346 3.4154108 -1.3945982 6.027601 -0.80041033 4.4637976 -3.442481 -0.93912464 -4.446119 0.2841375 0.5144904 1.8245677 3.0136642	Phe-Ala is a dipeptide formed from L-phenylalanine and L-alanine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-alanine. It is a tautomer of a Phe-Ala zwitterion.
12502198	-1.0751054 3.7286794 -2.393909 0.6248158 -2.835713 -1.7313015 -2.01444 1.3743397 -1.5720086 2.6117642 2.2265227 -1.883189 1.732267 5.9048123 1.5281783 -1.7099619 3.9933782 0.7259898 -6.0402436 1.9841497 -2.5622938 -3.363071 -2.0175102 -1.3477798 -3.7680802 0.04994344 0.088536195 4.267395 -1.2779775 -1.8674234 -0.9280402 -1.073121 1.1651096 2.4908047 5.2071967 4.058469 1.840508 0.7482707 -0.8601153 0.90814924 -0.22085507 -1.1595141 1.1444275 -1.9121078 -0.94975626 0.18178876 2.896204 -2.0175848 -0.7491242 0.66795665 3.7934134 -1.92837 2.923943 0.9712329 0.72351086 0.9679519 -3.0209377 -1.6030898 -1.4587412 0.7405318 0.07176499 -0.11013563 -0.99517137 3.0726175 -1.8111622 2.1202416 0.9441686 3.474205 1.4812505 -3.8531117 1.0625035 2.4391868 -2.4726405 -1.1411802 -0.3828579 -0.6912793 -3.0486534 3.5128522 2.767733 4.4599195 -1.2700605 -1.7727529 2.4782882 2.0081682 -0.31897587 -1.3763545 0.038085103 -2.0832036 2.467417 -2.301623 -2.0639234 0.4598369 1.4858549 0.11325199 -1.9317867 1.021391 0.56047606 -0.11780289 -1.2646106 -1.343169 1.3442115 -3.1504636 -2.8161783 -1.3376062 1.2020123 0.15390748 0.39810458 -1.7395916 1.0289313 0.03604895 -2.456179 -0.8439255 -2.854558 -2.075212 1.1837627 -1.0632552 0.6250577 0.53482 1.892412 2.9567666 1.5217109 0.250455 -1.5068998 -1.0992677 2.374661 -5.128663 4.8468137 0.28612283 -1.0945827 0.5360886 2.380137 -0.8721401 -3.3875196 -0.024184853 3.4569883 0.98438233 1.6646757 -1.7198339 3.071902 3.8928568 0.36076182 -0.107861504 -0.8624035 2.850499 2.2352688 -1.9253931 -1.3328321 2.5284317 -2.4603384 -1.2191703 1.4552822 -1.1280881 -6.7921176 -0.02072972 0.7025665 -1.3996624 2.2777503 0.56434643 1.4923483 -2.9044223 -1.996657 3.9764977 -0.42672685 -0.29084852 2.1366751 -0.32517248 2.0407453 2.4234571 -1.5665122 -1.4965436 -0.97066116 2.406618 0.9894108 -1.108283 -0.29568815 -1.4484469 0.44977188 0.290779 1.1114094 0.550609 0.7882616 -0.74205905 -2.6018143 -2.1722596 0.91697115 -3.56722 -3.9356258 0.8161098 0.7551341 -1.110591 3.381424 1.9270898 1.257829 -0.3467963 0.1368328 0.55454 2.0988834 -1.8716067 0.50399905 0.92448366 -0.16889389 -2.2696803 1.5548744 2.4202282 0.2751255 2.139681 0.5555894 -1.2680763 3.2614741 1.2307514 0.66653514 2.9676847 2.3020272 -2.2669876 2.0437238 -1.9297912 1.6209974 -0.17481586 0.010561943 -1.0689113 0.06621807 -1.4036299 -1.7282913 -0.11589417 -1.8553272 0.056351 0.4042039 -1.7902184 0.06858407 -1.1218803 -0.16809657 2.09363 2.6549647 -1.6623288 1.0327444 -1.4739146 -0.14501566 -1.7363247 0.1971963 -1.579397 -1.270001 -2.492147 -0.860643 -0.27225423 -0.025372624 -0.47693247 -0.24802291 1.1839192 -1.185105 0.025853097 2.2467623 1.1029384 1.0379283 1.7073215 0.4980244 -0.5304562 3.2002263 -2.398125 0.50048596 -0.96110994 -1.4591036 -1.7661906 -3.7790058 -1.7759218 -4.6208124 0.72472376 2.3034272 0.016127504 1.719255 1.6883229 -0.5479774 -0.9806885 0.23090258 2.0262892 0.2850961 -1.3263155 2.5234463 3.4180353 0.9778733 -1.6695994 -5.6430206 -0.57796776 -2.6377757 3.216823 1.8386323 -2.345359 -1.8049067 0.2726153 2.5742254 1.3629749 -0.80247223 -0.21828622 2.686748 0.23102702 -0.17587088 -0.39391875 0.6465389 -0.51565015 -0.48803854 0.4788236	4-methyl-1,4-dihydropyridine-3,5-dicarbaldehyde is a dialdehyde in which the two carbaldehyde functions are at positions 3 and 5 of 4-methyl-1,4-dihydropyridine. Although the compound is an entity in its own right, the nitrogen of the dihydropyridine ring may also arise from the epsilon-amino group of a lysine residue within a protein [MDHDC-protein adduct; malonaldedehyde (synonym malondialdehyde) acetaldehyde (MAA)-protein adduct]. It has a role as an epitope. It is a dialdehyde and a dihydropyridine.
71474	1.9500263 0.14998107 2.9439063 -1.5624698 -6.0824156 -5.3650374 2.239072 1.908026 -0.26903248 5.447537 2.87966 -1.2068274 0.16759992 -2.8515732 -1.7513069 -4.1160064 1.8138087 -1.2656652 -3.708453 2.059592 -6.6966662 -3.5905087 -1.6994529 -4.578549 -2.6854324 2.211203 2.442013 3.773732 -1.5210525 -4.5097413 -4.7876463 -4.567316 1.8939729 4.136051 2.3687406 2.238772 1.8578762 4.5569386 0.076818585 10.967741 -4.116216 -3.1353652 0.0002395995 0.46458519 -2.2207193 3.4703066 3.036417 -2.2331223 -4.635604 -0.99509335 6.3773446 1.2439563 4.8021035 4.335885 5.0154676 4.0286407 2.4070442 -0.62884057 -2.1506252 -0.7842191 4.5607834 -3.7307682 0.6406775 0.33060285 -0.9059268 1.1115866 2.7996852 1.6810625 1.3731917 -1.8861966 2.9028945 2.0094159 -7.1199837 -1.0811682 -3.2254467 -1.6264976 -1.2935001 -2.0571754 1.7966026 0.6709038 -1.3454711 -5.601758 -2.6669092 0.5422287 1.4960878 -3.1268659 -0.8249242 8.240232 -0.83780366 3.133915 -1.4833012 0.54019904 -2.174735 1.8691356 -4.079457 3.0625072 3.399374 -0.60326385 -0.50428605 -0.5512212 4.2729797 -1.2420751 -2.3052113 -2.2523854 -4.3870687 -2.1282356 -1.8632941 1.9962269 2.5526335 2.8698843 -3.1156836 0.79860973 -1.8027904 -1.1601539 1.8084016 1.6474248 0.55544937 -2.6130924 0.78917605 0.4937034 5.593153 -3.5773525 -3.161266 -3.3541677 -2.5013313 -2.2471366 3.3985 4.090505 -0.7008021 2.8139045 2.3010545 -1.1522725 -3.7184803 0.30383086 2.9853413 1.4233143 3.859439 -0.64168155 7.8488946 -1.0969903 -3.0020761 -0.7591139 0.92334497 5.104724 6.0396957 -4.8164234 -1.3331707 3.805443 1.577371 0.6867941 0.797665 -2.6277635 -5.9095488 -1.1790525 -0.77480483 1.9622772 5.277076 0.89820504 2.720238 2.241495 -5.2772803 2.259791 -2.5247989 -3.1777723 -0.27934033 -6.2069535 6.6180024 4.033206 -4.1888075 2.1754231 1.367902 1.6085621 2.0014281 2.3271854 2.8079157 -1.6776348 5.7126317 5.3385572 0.521587 -3.2046177 5.0264335 -1.2636945 -3.3911054 0.78782594 -0.27451265 -1.0565187 -4.814935 3.6262176 2.8886247 2.1445186 6.243947 6.0585647 1.8827142 1.3735874 -4.1750193 4.489233 5.359846 0.53480136 0.035755552 -1.1781131 -6.070976 -2.311186 3.7962584 7.0950246 -2.7414975 -2.051507 3.5930648 1.885616 3.4700956 4.5508285 -0.6473788 1.4284207 0.12755094 0.23128521 4.8769236 -1.401425 -6.0202565 -1.5163 3.1925926 2.054216 1.3753636 -2.5458033 -2.8445919 4.8139353 -6.5442915 -4.6428027 0.9815037 1.8239397 -0.30775365 -1.4579872 3.4576468 3.8381333 -2.6009243 1.8765707 1.6346093 0.5929921 4.1471562 -1.7559669 -1.1346227 0.21275118 4.8972616 -1.2014353 -4.7080507 -0.61865896 3.474331 -2.1579068 0.913854 3.1844237 -4.4508367 -0.9401988 5.757792 4.1560545 0.030132413 4.4761734 -2.5808702 0.36774868 2.9225314 -3.6427202 1.6610025 0.3744881 2.9406486 -1.5367616 3.1458251 -0.6155774 -0.21333815 0.26263094 0.87436974 -0.8816222 4.912377 -0.92766243 0.5394544 2.9452565 7.8710384 7.67839 5.6286945 -0.3890468 2.5102751 -0.83471584 -5.7458124 -1.3970504 -3.2732446 -1.8288163 -5.7598543 -3.6784031 5.320529 -3.978027 0.26762182 -2.1302724 1.4557718 0.8869038 11.846171 -1.5477824 6.0326047 -4.794294 -2.0458329 -6.387098 -2.4538403 4.0709157 10.58457 -0.19159186	Sodium citrate dihydrate is the dihydrate of trisodium citrate. It has a role as an anticoagulant. It contains a sodium citrate.
3434975	-0.68234116 2.9653347 -0.11768247 -2.56833 -1.5871799 -5.0713215 -2.936178 1.6171002 -0.61810315 1.3290521 3.1357222 -1.7871382 0.32118824 1.6969113 1.6261892 -2.1065052 0.6901734 -0.40003377 -4.5729623 2.1616805 -1.7835217 -2.4173512 -0.61235565 -3.9759102 -0.15540227 -1.8451247 0.13568151 3.8642514 -0.57649666 -3.6059268 -1.0249121 -2.764789 0.8751672 1.7984694 0.72878426 2.8113568 1.3956759 2.303243 0.93923014 1.7624468 -2.2363658 3.2805216 1.5139325 -2.6486108 -1.1400161 -1.1208303 2.9149604 -1.4342117 -0.9906334 1.442636 5.8382087 -0.49370468 1.8319161 2.88677 0.6995883 -1.0308851 -0.95521224 -3.1018305 -2.794862 0.24181812 -0.20598558 0.08390269 -1.017132 1.1924362 -1.8210981 2.5612338 0.85608166 -0.78574204 0.0015105028 1.385483 0.97283685 2.5459645 -2.92365 0.08374615 -2.4501696 -0.817646 -4.4577146 1.9365317 2.6701727 3.4908104 -0.71016634 -3.0788121 0.07339148 0.4916887 -0.13961917 -1.850584 -0.4424664 -0.33735925 3.0581942 0.08302728 -1.6573972 -2.2387555 -0.3401775 2.2227788 -0.502241 0.5459626 2.317351 -0.58550155 -3.0149965 -1.4869175 0.14787981 -2.6961987 -2.8947904 -2.0349095 0.11853604 0.33737922 -0.96616 -4.397585 1.08847 1.1934155 -0.61942995 -2.532988 -3.2147133 -0.70776206 3.7674503 -1.1296129 2.5379493 1.4153569 0.9932652 2.535486 1.1839414 -1.4606178 -1.4340315 -1.3465943 3.2549298 -4.5308013 3.759894 3.800321 0.42961818 0.8623103 3.3417716 0.77186024 -5.7196527 2.6305625 3.488406 2.5986884 -0.76740426 -2.335807 2.987144 3.3365862 -1.1367337 -1.1699306 -2.0468576 2.1648788 5.8585534 -5.2080708 -0.058688164 1.1697267 -1.8123491 0.8927444 2.968057 -1.8732835 -6.456109 0.3461458 0.95363176 0.26203403 2.431562 -0.8248087 1.7565244 -3.6495788 -3.4907267 0.159855 -1.6828637 -1.9749818 1.9895195 -3.1653943 5.808972 3.3314846 -4.3426814 -0.48280716 0.8821813 0.7399126 3.328893 1.2854855 1.7744582 -1.938925 3.0773802 2.8621898 -2.3921425 -1.8540211 4.400791 0.053658806 -3.9922705 0.10140242 0.41794744 -0.6063834 -5.1328773 2.2782261 -0.98025435 0.9400624 3.8786044 0.3927456 0.8318282 -0.81344163 -2.890633 -1.2229588 3.0605123 0.6185876 -0.6519303 -0.5120653 -1.941958 -3.8656516 0.65441096 3.64272 -0.07164414 -0.12082253 1.8940086 -0.072934344 3.6951892 3.1012924 -1.3124015 1.974848 0.36833552 0.01684302 3.6071968 0.82623905 -2.9665136 0.12586781 1.1125547 -0.29029185 1.3193218 -1.6866764 -4.457867 -0.3128989 -4.473251 0.14917982 3.241076 0.20487805 -0.62608993 -0.8745358 1.3439565 5.2697926 -0.6335661 -1.4044708 -0.3437939 0.890077 -0.43545514 -1.1340464 -0.6206626 -0.32367957 0.7779272 -0.64012 -1.2549133 -0.030314907 -0.21486717 -2.5980604 2.3343341 1.65219 -2.6920807 0.96934986 1.7002882 2.9907937 1.2877729 -0.74939895 -2.5829723 0.12659001 1.43226 -2.1159732 1.3176969 -2.885774 0.012865886 -1.7531532 -2.1599636 0.13338627 -3.5545099 -0.036957726 -2.32994 1.4714923 1.4181168 1.2831508 1.3245167 -1.0582569 2.6012173 6.4010453 4.390149 -2.9835434 1.9113652 1.3995972 -0.52746946 -0.4472184 -4.485953 -3.0895677 -2.7766533 1.9538319 1.8987902 -1.537788 3.5081234 -1.1389732 2.1273124 -0.26866698 4.19064 1.3461527 3.407294 -2.1822345 1.0764279 -3.4878664 -0.07548239 -0.024684824 1.2994875 3.0985081	Acetylsalicylate is a benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group. It derives from a salicylate. It is a conjugate base of an acetylsalicylic acid.
93460	0.87647104 7.606799 -0.02762147 -2.8605568 4.732442 -4.9649987 -7.9604588 3.5439408 -3.445842 2.6873531 8.2117605 -6.8252587 3.2663832 6.8624153 1.7722015 -2.3356268 1.42648 0.80105376 -11.150454 5.9496174 -6.5049686 -1.1859174 -1.9160451 -7.1779575 -2.9540122 0.6337164 -1.7065998 8.221516 -4.456968 -6.4611382 -1.2082093 -1.077779 1.9087923 5.572554 1.723429 3.943459 2.6797764 5.2255135 0.8778822 -0.073759764 -2.919275 0.597682 1.4029869 -3.2760987 -5.330998 -2.5700252 7.496018 -5.2184553 -0.17816308 0.27927527 7.9532676 0.17423195 4.5926948 3.6400125 1.3631828 -2.6849172 -1.9826814 -5.3904815 -5.9263616 -2.0820744 -1.4082736 -3.8399746 1.5012276 7.449633 0.14594987 1.7350743 -1.3971294 -1.3994589 0.24839395 3.2299905 -0.5299165 1.2458615 -2.592522 2.0428286 -1.9553366 1.6595488 -3.985545 4.604977 4.856126 5.1611185 1.186165 -1.6016108 1.8595695 1.3561935 -3.0257332 -1.5893036 2.6510224 1.5982258 9.38734 -3.4348059 -2.7762625 -2.8117054 2.2434402 1.6074991 -0.09369425 1.5936192 1.6984905 -0.8423704 -1.031288 2.0616415 -0.7571118 1.7212807 -3.9587214 0.08252321 -0.99140275 1.049007 2.944675 -3.7773445 -0.66486216 8.323756 -2.9771261 -4.7240267 -5.516414 -2.3629713 3.26042 -0.78114915 2.1626906 2.0689332 2.8056042 3.2208931 3.895458 -2.1791012 -7.0349717 -1.6909837 6.3327575 -7.1326056 8.680336 5.112609 2.9364367 4.2284517 6.5664606 -0.65778464 -7.9734626 6.3026686 6.8775215 3.3633976 0.6291448 -1.3104234 4.745643 5.701869 -0.10333544 1.3377571 -0.16306357 2.2101626 10.486094 -8.457582 -2.183841 7.155739 -6.205106 2.6046453 7.3159094 -1.6032499 -9.209995 0.63378173 -2.021533 1.16585 2.9259944 4.365812 4.2518077 -5.6221786 -3.4124126 -0.83275425 -8.75762 -2.6015513 4.7740808 -5.6220117 11.349238 5.5387964 -6.2714343 -0.20298266 1.3475357 0.76855034 6.6987333 -0.7349779 2.8730757 -4.180773 7.5835295 -0.37450397 -3.3903427 -1.2139437 4.761745 1.5184518 -2.7669184 -2.263626 6.457061 1.2708855 -5.9548573 1.7238591 -1.4223862 0.2258841 8.043231 1.255794 -0.9308875 -3.0380037 -2.9095516 -1.3355329 0.36254627 -1.9346789 -0.37936693 -0.68193096 0.18983752 -8.184776 1.7168874 3.0939498 0.9462208 3.5043344 0.15691322 -1.5883276 6.278563 4.04438 -3.3619785 3.9753306 3.7786522 2.729552 3.0650852 3.6435444 -4.0271626 3.3318484 1.4843816 -1.7647117 1.3488107 -7.943948 -6.4630885 -1.2074817 -9.079182 0.24057402 2.6824033 -4.9144526 1.5666538 -3.1951177 3.128234 8.160135 0.80814314 -3.5915878 -1.7988995 1.7867224 2.3951218 0.8099585 -0.3149524 1.6866982 1.8774064 -3.824884 0.058889627 0.015135437 -0.12555008 -2.529408 5.8019404 -0.61784893 -5.2009344 1.4653748 2.119185 4.046998 5.6954827 -3.6457841 -3.8544412 -0.1364545 2.3056564 -4.8580966 -0.97369206 -5.016201 1.0107198 -0.17298868 -7.030577 0.07574189 -1.2282223 -1.8813281 -1.1601635 -0.6049064 2.7559228 3.0350347 2.9048247 -3.0887468 3.6616342 4.793442 10.994182 -3.6880286 2.329238 0.5453844 0.37457025 -1.2116929 -3.2563002 -7.8992476 -6.5625644 5.773646 4.094432 -0.17848618 4.775424 -3.6066618 2.0335848 -0.691891 4.1419554 3.1211572 5.9523907 -4.93379 4.641565 -3.4599102 -0.9361957 4.0496316 0.11875594 3.1134207	Pyraclofos is an organic thiophosphate, an organothiophosphate insecticide, an organochlorine insecticide, a member of pyrazoles, a member of monochlorobenzenes and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical.
56602311	-1.1315001 9.500482 -6.072568 -6.3133955 3.2932467 -4.425192 -16.565918 4.2933135 -2.74906 4.0293274 12.384436 -9.270406 1.0244638 11.945264 1.2078692 -2.946005 9.844072 -0.37236756 -19.18807 10.140544 -10.175672 -1.9085253 -2.2216895 -11.174703 -5.6466036 -1.7461894 1.2595948 8.37413 -1.6260878 -9.472749 -0.13665153 2.0314362 6.9250684 13.292236 0.8991966 8.082794 11.89243 4.7805233 2.4820485 -2.9227743 -5.497344 0.061929785 -0.46618673 -6.116981 -7.5098753 -3.6987739 13.442941 -9.843001 0.23898913 2.0819333 11.888759 3.0098472 8.607674 6.3165336 -0.77591157 2.3744538 -0.41125175 -7.5348763 -9.139617 -4.632057 2.801758 -1.8796144 3.459938 5.757569 -3.913956 1.9771634 2.2397819 2.1447082 -1.4118639 9.563176 0.5457903 6.129404 -7.191797 -2.011459 -9.956448 1.9304415 -4.8340583 4.4938974 16.764076 11.125402 4.2806764 -5.505836 1.9886909 7.6600885 -0.96570766 -3.9761436 2.562488 1.387794 15.009915 -3.3112953 -11.5389 -12.23014 0.34848166 2.5436437 0.036033228 4.10994 4.44769 -1.926717 -7.387728 6.310663 3.7357564 -5.564062 -6.269054 -3.15652 1.0391408 2.4718919 2.4380968 -0.8183069 -1.2802353 10.149085 -5.3174257 -4.0756626 -5.7117314 -7.256579 4.962876 -7.598469 0.23682934 6.6907635 2.1116517 8.792087 7.656387 -11.049069 -8.779134 -2.751536 9.469823 -8.179639 18.778841 8.093664 1.5884699 7.8080254 9.413662 -3.7181318 -19.016619 11.406233 15.380276 4.793955 -1.2241756 -8.13186 8.774556 11.082532 -0.7478155 -1.0987207 3.0636382 7.7526665 12.4822855 -17.853077 -10.2017 11.0262785 -15.204985 2.34504 9.584679 -6.9220057 -11.862411 5.195959 -2.438597 -5.1652136 6.957391 5.5030327 0.06469464 -9.995487 -1.4204526 -4.060017 -12.852738 -0.47923788 3.5584967 -12.373784 19.590282 5.683242 -3.937248 -5.2145867 -4.3814344 -6.113001 18.091543 -4.622047 10.791203 -8.843569 8.785326 0.5054163 -6.31347 2.99992 13.2076435 -0.18381271 0.15324736 -2.9664588 10.771924 0.42295608 -12.1241665 7.924694 -0.8011977 2.5368874 20.728395 -1.2397231 -3.8744683 -8.439688 -5.2765884 -4.772326 -1.5838937 -4.664311 1.1134226 0.17268167 7.250191 -9.183941 2.3897018 3.4149017 -4.8610578 4.920266 -1.453688 -4.2512107 11.138278 5.316552 -3.6298065 14.44209 8.031045 10.868179 12.6554575 8.277134 -5.577238 9.251698 -7.2812757 0.39354405 8.642213 -16.803183 -12.897814 -7.0977516 -11.389597 0.33051616 11.043717 -10.426993 4.636085 -5.143956 0.6649013 18.495716 0.41751185 -5.4834805 -1.0462893 7.153007 -3.1363232 4.784099 4.810981 2.4073348 6.177571 -9.741718 -7.485386 4.6626334 -1.1407093 -3.3949597 12.309848 4.469823 -11.225256 2.460057 6.107327 11.888916 16.954664 -3.001992 -13.686701 0.6827752 7.790524 -10.7980585 4.6618795 -12.234272 -1.7069728 -1.6475997 -9.296204 5.295672 -10.431237 -3.2870634 -0.8139521 3.850125 3.7807038 4.573758 5.265621 -1.868325 8.360325 15.668061 22.5053 -14.261371 4.775765 7.526943 -5.036657 -1.7038124 -13.705997 -7.7129292 -11.238132 9.210434 7.743444 -2.4491506 2.3734784 -6.529006 1.8932512 -3.4383445 9.61769 3.7053678 11.063316 -8.4735985 4.7288795 -12.427091 1.3875606 12.837944 2.225203 5.372006	Tetraniliprole is a carboxamide that is cyantraniliprole in which the bromine atom has been replaced by a [5-(trifluoromethyl)-2H-tetrazol-2-yl]methyl group. It has a role as a ryanodine receptor agonist. It is a nitrile, an organochlorine compound, a pyrazole insecticide, a member of pyridines, a member of tetrazoles, an organofluorine compound and a secondary carboxamide.
11073309	18.85589 41.787872 -11.765804 1.9456605 2.7167072 -39.898018 -0.25370377 32.5053 35.599827 6.826073 19.275557 -28.689932 -0.9401674 55.33109 3.054605 -7.4636827 23.26735 0.2490187 -71.709526 39.564274 -21.762577 -34.227226 -34.62969 -14.67243 -27.322165 -4.468872 -2.424464 34.64349 -7.7728 -29.333464 0.1741868 5.3586683 14.214741 24.59083 40.04163 9.952509 9.31331 25.830645 -11.964946 -14.237436 -9.971064 20.685745 2.9877007 -20.290901 -25.140886 1.4764091 11.044713 1.9694784 8.321685 8.844389 31.78089 -19.990242 13.399299 20.992476 22.381866 -20.441774 -9.860986 -17.605947 -28.251797 -9.133178 4.9793124 -2.87556 11.997027 29.31368 -20.149 3.1676702 0.9246061 20.85039 15.344179 -5.8687706 5.9254217 10.7677145 -30.30927 10.360828 -1.2911228 -2.1707 -39.197166 31.099497 20.412495 20.330923 -14.212455 -27.981245 13.953598 14.441577 -14.270126 -7.803168 33.699333 9.480954 28.915401 -29.2789 -11.702 2.4755776 9.551993 6.3055086 -17.182503 6.5158396 25.699923 -8.47854 4.719848 -6.716985 4.157482 -3.010731 -42.050873 -6.7177377 23.617542 -1.856535 12.21958 -18.683836 2.3321128 32.809917 -24.326283 -5.063061 -2.3460243 -2.8935225 34.617928 -12.288689 1.6095586 -4.319261 27.153114 20.555992 29.859995 0.27749237 -57.5653 -11.43114 28.160183 -44.983612 52.19727 18.36159 -3.448926 33.201126 22.701899 7.635298 -46.813393 39.21488 64.02542 5.224702 37.791584 6.7000628 34.329174 50.73299 7.1971793 -9.88299 -1.6034284 20.123142 59.919483 -14.646009 -12.353752 53.71095 -33.79783 4.219321 32.559326 9.431305 -65.443665 -6.376058 -8.876299 12.421318 45.5921 33.4985 28.667162 -22.46771 -30.03214 -4.4825664 -64.11221 -4.832193 8.87469 -29.556547 66.132645 22.59301 -31.426779 -12.2326975 16.820549 9.4609995 31.336689 -16.339443 0.5937029 -11.393194 41.042072 21.515898 18.173428 23.042202 -5.815362 5.8188124 -9.647049 -2.744516 22.669214 -13.693726 -1.1095303 -8.232638 2.7597196 -13.24826 25.585278 12.556932 3.1507735 -7.0697055 -12.753894 22.446617 -1.0562364 -16.261515 -16.922684 5.994075 -7.602395 -22.581032 17.589224 25.042479 24.333853 17.908949 6.0562377 -21.631542 15.468494 25.783102 18.772888 8.359644 -12.922571 18.121838 -3.4956799 14.951975 3.6506379 17.326387 6.010422 -17.568764 -15.998565 -35.608036 -16.963078 7.5896664 -23.629904 -31.568722 -13.321575 -13.596895 8.48844 -17.790712 5.267244 21.182991 3.1883776 5.941863 -17.416378 -3.1214092 27.277727 -0.15739009 -8.882447 -12.008878 6.836423 -26.061 -19.448671 -4.5379615 15.53484 -9.961956 10.157809 -10.772831 -7.310721 -4.736312 16.843689 19.064201 7.7860436 -0.5301353 -1.0283349 23.159904 -0.952263 -44.360687 -11.602855 -2.8981419 -11.347875 -8.748562 -16.261526 7.5309453 -6.473837 -12.464005 7.7551036 -3.3969054 -0.17327154 -1.7380614 10.993442 11.639863 12.841901 -15.779862 39.16234 12.646172 9.867871 -23.86592 1.2386211 2.9916556 3.2771568 -26.85937 -18.849686 7.7294393 12.817582 -36.019444 -9.357153 -12.158281 20.006693 -3.9620547 -4.994457 -21.289661 48.12369 -16.072731 1.119838 -27.810747 -14.577148 4.015815 2.6454623 17.161749	5'-TTTTT-3'P is a single-stranded DNA oligonucleotide composed of five deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by a 3'-phosphate group.
656665	2.1554103 5.764812 -1.9067509 -1.7139606 -0.5829454 -6.6795816 -7.1471395 2.6445765 -0.36755025 2.614255 2.6271772 -2.9897897 0.65850747 7.542297 1.5470629 0.5394096 6.549226 1.3827108 -6.9606194 7.2277 -4.235902 -0.7239347 -2.767879 -4.3310614 -3.3941028 -3.2007556 -0.26305872 8.717925 -2.334731 -3.1043215 -1.2435064 -0.016728275 1.2736242 2.9425278 4.7342954 0.78513145 2.0658844 2.9142435 -1.7168264 0.14928602 -2.9726076 3.801692 3.9983249 -0.22453758 -1.7170608 -2.3188064 4.850878 -1.1360377 0.17359638 3.0144112 4.991638 -2.7224646 3.3598473 0.11138874 -1.0162566 -2.7425556 -2.3933148 -2.5588553 -5.4781985 -0.08326259 0.76717323 -0.86337876 -1.6891053 5.5127473 -3.36525 2.1433115 -2.5849981 1.3715162 1.300077 -0.39821205 -2.8133943 4.6080933 -2.4116647 0.066333234 -0.61348134 -1.786232 -6.3827505 6.5704455 4.687506 7.807067 -0.6236858 -1.6626256 1.4019891 5.0400743 -1.9927214 -4.1901083 3.8209248 -3.0494065 8.546231 -4.455684 -0.6873454 -2.7235465 -1.5714458 2.608169 -1.9651338 2.556094 -1.5461055 -1.813014 -5.2827053 -2.3201609 -2.1885107 -4.3104835 -6.5945506 -2.2261114 5.838141 1.0940694 -0.78393835 -7.5313005 -4.058338 5.205878 -0.91076446 -3.8510506 0.5990306 -0.5976471 8.130979 -5.9942837 2.9843626 3.2841802 4.6338816 4.6215754 1.2826816 -1.3517334 -5.511034 -0.6247488 7.150466 -7.978735 8.064093 3.946605 -0.063594416 3.5541167 6.1609488 0.4932556 -9.243497 5.579215 7.095029 2.4577591 1.2883748 -3.8068275 1.0789657 8.416534 -2.7223241 -0.22116841 -0.3859027 2.7093382 8.130252 -2.6361942 -2.9339721 5.5552726 -5.4855285 3.612139 5.2755504 -0.5997321 -9.202883 -0.55447805 0.48337018 -1.6125983 4.8843837 1.5165873 3.8388891 -5.757079 -5.7226634 -0.64705044 -6.609452 -2.4384158 -1.8290997 -6.22951 10.1174965 3.9071698 -4.7157826 -3.118889 -1.9527951 -0.8164271 5.424901 0.2979504 2.142733 -1.8119949 0.8449573 4.6254253 -2.3110428 1.0885853 6.399417 0.4941373 -2.7271528 -0.26537 4.727208 -3.232653 -3.6007693 0.69426435 -1.2959046 1.3124257 8.799641 0.4809135 0.65431315 -2.545538 -3.1991975 1.2970433 3.4411068 -0.17597532 -0.9583965 2.467859 3.5420852 -6.1404853 3.060746 2.2649684 2.5430279 4.9025636 3.0146568 -0.7158496 3.9124188 6.412656 0.29989886 2.9435465 -1.7700946 0.71848637 4.1846733 3.0612502 -0.8183528 -1.5615573 -3.375452 -2.57037 3.1371863 -6.6810265 -4.4058323 -3.054653 -5.2876773 -1.7214628 -0.41215384 -2.4584165 1.882047 -0.28641668 0.8781685 3.1781945 3.5013824 0.3960045 -1.0821937 2.0946255 1.8553526 1.3827368 -0.059917726 -0.572206 -1.1086719 -6.0263734 -3.6310918 1.0992187 -2.005 -2.9259083 1.9774154 2.5474412 -4.104282 -0.030387059 3.1791933 4.1643653 2.0090797 -2.3826783 -4.013441 3.80101 3.6199675 -8.177473 2.1549666 -2.7130709 -2.5765307 0.41824314 -5.475323 -0.46893072 -7.3363795 -2.6681876 -1.8360353 -0.19712362 2.9343734 3.3674388 1.6722648 -2.4178612 0.2414884 7.2331567 9.593622 -4.319792 2.017738 -1.6324826 -2.9703195 -4.1065507 -5.3749027 -6.657755 -4.3555713 4.024574 0.20218995 -6.8038154 -0.1134398 -2.7031658 3.4393697 -1.4481995 1.4768772 -1.1377964 9.350772 -2.8241024 1.1646605 -6.204594 0.6771747 -0.7019542 0.6853802 4.4556794	Tropisetron is an indolyl carboxylate ester obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the hydroxy group of tropine. It has a role as a serotonergic antagonist, an antiemetic, a nicotinic acetylcholine receptor agonist, a trypanocidal drug, an immunomodulator, a neuroprotective agent, an apoptosis inhibitor and an anti-inflammatory agent. It is an indolyl carboxylate ester, an azabicycloalkane and a tertiary amino compound. It derives from an indole-3-carboxylic acid and a tropine. It is a conjugate base of a tropisetron(1+).
51556	-2.5866156 7.258341 -2.6498857 -3.1890054 3.7564056 -9.746029 -10.892042 2.9009135 -2.869969 2.7753668 12.302509 -7.882278 -1.5562217 7.7662115 2.0569334 -0.69576436 3.2048578 -2.2500086 -14.056583 8.654037 -13.228744 -4.088124 2.9186404 -9.35693 -3.3770795 -1.695273 0.745676 7.616543 -2.1846123 -3.5085316 -4.009631 -1.0593971 5.660009 8.75197 -2.7536068 8.093453 6.5557094 5.1899753 -0.86141133 0.7392303 -5.1466846 -0.7609487 0.5252022 -3.7037196 -4.518862 -3.8699858 10.983734 -7.7093883 -2.1528583 3.405079 9.143484 4.6510725 8.314754 3.457402 -0.26643604 2.6902983 -2.540416 -5.1542797 -8.286406 -2.0725756 3.4783902 1.4110142 0.34595865 -0.043614022 -2.250572 3.6600263 4.926696 3.1068301 1.7896129 4.0602875 0.6409856 1.9582794 -0.3999911 2.3177524 -6.1502156 -4.6609683 -3.6838944 6.442947 15.116638 5.93637 5.463523 -6.796671 -1.8506728 -0.024827302 2.7812352 -5.878057 -2.6359076 2.117964 11.416638 1.693847 -5.8129497 -9.463836 -0.9804532 3.8913736 -0.13105029 2.70941 7.723567 -3.6459677 -7.3776264 4.4876595 -0.43091542 -1.3204637 -4.7810197 -1.3501084 -1.2290419 2.6278818 -0.5936777 -3.926254 3.735277 4.1455913 -10.365107 -3.5673018 -1.8091577 -2.629206 1.8604163 -3.9266224 -2.5514016 2.8107386 -1.0599213 7.04783 7.394696 -6.45028 -7.8802953 -7.98884 7.332718 -6.387128 11.5699625 7.381486 -0.651585 4.170692 5.2275596 -5.443831 -11.620456 8.651484 6.1393485 6.0536165 0.57371324 -9.526013 3.4750283 4.962765 -0.72072375 -0.19643953 1.1523669 6.0981574 13.642372 -11.43354 -4.5045156 8.517352 -6.6397963 1.2834467 7.718037 -8.0194235 -6.1304574 1.3748373 -0.31196225 -0.78796494 6.9261637 1.0651866 -0.39487746 -4.600412 -1.3022879 -2.075189 -7.6366014 0.62906414 2.9772656 -6.3132977 13.146347 4.155737 -8.280839 -7.4293966 0.5605147 0.21757776 11.684066 -3.4951756 9.044103 -6.4254913 11.141417 2.2243361 -6.3181186 1.6350147 9.215594 3.526406 -5.41343 -2.7671542 6.5231094 3.1185663 -10.106866 5.0277104 2.0336254 2.2608876 13.526807 2.4924607 0.5206616 -5.5318694 -7.5022645 -4.526453 4.567934 -2.127143 -3.5864966 0.5859817 -1.0924938 -9.646893 5.1873918 4.9217196 -0.8178759 3.0252018 -2.6640515 -2.085515 8.008811 6.4237347 -7.449711 8.115883 1.3819607 5.7249637 8.689446 2.5177865 -4.937534 3.038284 -7.1623235 -2.4071498 5.1435347 -8.863367 -11.6458435 -6.213174 -5.8182435 -3.0618331 9.861081 -4.1786942 4.2431307 -3.4114642 3.8108804 17.665865 1.8733213 -2.1117516 -1.0703223 4.293448 -2.6881442 4.1812043 1.0017868 1.7542999 2.8211641 -5.06333 -2.810288 5.2703524 -1.3270228 -1.7408361 11.103324 2.5089757 -9.945728 2.733606 0.9688047 11.274047 12.042173 -2.6873229 -14.308772 -2.0890365 5.4505033 -7.780059 4.0176306 -8.104898 0.31413242 -1.7898878 -2.420861 3.9111 -7.9274263 -4.9924445 -0.90253085 3.4533448 3.3922734 5.896362 5.9127746 -3.3681672 5.8226566 12.3809595 18.869713 -8.737423 5.084143 4.217449 1.4196082 -2.3018265 -14.105554 -7.1745934 -10.275699 8.58967 8.012712 -3.1368306 4.0783563 -5.4411616 4.0198703 0.20232917 9.668682 3.1528015 8.476014 -6.947413 5.8426065 -6.5409713 -0.43271738 6.4982734 3.9737499 5.198675	Fomesafen is an N-sulfonylcarboxamide that is N-(methylsulfonyl)benzamide in which the phenyl ring is substituted by a nitro group at position 2 and a 2-chloro-4-(trifluoromethyl)phenoxy group at position 5. A protoporphyrinogen oxidase inhibitor, it was specially developed for use (generally as the corresponding sodium salt, fomesafen-sodium) for post-emergence control of broad-leaf weeds in soya. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is an aromatic ether, a N-sulfonylcarboxamide, a C-nitro compound, an organofluorine compound, a member of monochlorobenzenes and a member of phenols. It is a conjugate acid of a fomesafen(1-).
643779	0.086808234 1.4734672 -0.9706832 -2.976 -3.1777744 -2.3874645 -2.4418273 1.3268856 -2.4588091 4.2160006 4.5736566 -2.54573 2.9590402 1.9778783 2.0534873 -3.0358229 2.9670281 -0.23082261 -5.7052827 -2.0510676 0.8412702 -2.3872147 -1.7889831 -3.7303095 -2.7145712 -1.044833 2.3724718 7.71358 -1.593883 -3.3693395 -1.038764 -0.25149685 0.38312098 1.2073535 5.2187386 3.2194252 0.5890972 1.0953819 1.2886922 0.37411094 2.9560993 -0.95044327 -0.129548 -3.0512774 -2.3720143 2.0124867 0.32730317 0.102626294 -0.12737633 1.5866724 3.6315856 -1.2222356 2.884612 3.218084 1.8791405 -0.19695482 -2.073866 -1.161005 -0.24663766 -2.8071687 2.7305598 -1.4624612 0.20462912 4.2976217 -2.9410436 2.4002728 1.8019744 -0.5618029 3.2690294 -1.6847831 3.2435446 1.731894 -5.2766585 0.6522862 -1.5831534 -0.106336504 -3.9056377 1.7540591 2.1024024 -0.6400194 -2.753196 -0.5218221 -1.1612288 3.046091 1.0715297 -0.70025676 -0.8103885 -2.1012435 2.1509275 -0.8399588 -0.81843746 1.2083583 3.7302144 1.3421208 -0.43831682 -0.1429852 2.1048424 -0.34611315 0.6801959 -1.4328777 1.9515646 -1.4254911 -2.698565 -1.628994 -2.2090766 2.0260487 -0.98073786 -0.6693568 2.683083 1.5959804 -1.8465152 1.0087569 -5.562741 -2.0999024 -1.3336334 -2.2185311 -1.6384838 3.1294148 2.3250108 5.1621995 3.376575 0.5767214 5.3356853 1.158635 1.1330206 -6.505366 4.32177 3.5496204 -1.2830878 3.2349217 1.9568139 -0.45298147 -4.6574516 2.7617872 3.0222425 -0.88104296 -0.8519659 0.6552341 8.148037 4.693464 -2.3874042 -0.29869866 -0.55197 3.5633059 2.9211159 -9.800652 -1.9793432 1.6386896 -4.827331 -0.32597458 -2.7768517 -0.38691837 -6.350545 2.6249952 2.950541 -1.4889545 1.3207949 4.041756 6.6832147 -2.7261984 -5.9422936 2.9959497 0.15820123 -4.0692997 1.4085487 0.3745251 0.4750515 4.850583 -3.6973155 0.46033016 1.6015409 5.9519916 -0.5889841 2.08516 -2.6328928 -0.9927739 4.812502 4.0313754 -2.0844014 -2.677412 0.33302566 -0.2854126 -4.1672277 -0.38426048 2.2956085 0.7011457 -3.6955593 0.4029735 -0.20695832 0.06466998 1.57624 4.986296 2.8459287 -1.4709712 1.5463705 1.4859774 4.00356 -0.34799105 1.8166809 2.5299716 0.19149578 0.6872196 1.3545073 2.2580583 -0.8740138 -0.681839 1.543943 -1.7662393 2.0842824 -0.15639113 -2.5268562 1.9737467 1.2314332 -3.7309577 2.3093565 -1.4227135 1.9512633 -1.4210057 2.3459685 -0.4301509 0.19228524 4.473098 -3.2155328 1.4611772 -3.8081653 3.3008826 -1.3512212 1.2202841 -0.4304884 2.0928407 0.33230993 1.4355643 -1.449447 -2.7450805 1.6326982 -0.12271246 0.12617588 -3.3162103 -3.0952456 -4.165438 -1.0929348 1.880492 0.35351425 -1.6123277 -1.2307433 2.1233902 -0.71246445 0.76130646 -2.3328607 3.7087612 1.1017624 0.319821 0.55030674 0.89694184 0.7178684 -1.8714206 2.2869864 -1.5668687 -0.8809582 -1.107262 -0.8322214 -4.3073125 -2.5078418 -0.64516574 -1.3750335 3.789245 2.5608559 2.1525054 2.4660146 -0.8780765 -2.1859286 -2.0298765 1.2936969 2.6907716 -1.0556304 2.3823788 -0.1194505 2.2505903 2.0298903 -0.1120239 -6.3239417 5.4359326 -2.8573477 -0.7127337 2.267436 -0.28106314 -0.48355868 -0.05635862 4.203097 3.8679776 3.5807934 1.5489281 2.1287644 0.9393312 -1.1363835 -2.3450444 0.046501905 1.627975 1.6386083 0.8242447	Neral is an enal that is 3,7-dimethyloctanal with unsaturation at positions C-2 and C-6. It has been isolated form the essential oils of plant species like lemon. It has a role as an apoptosis inducer and a plant metabolite. It is an enal and a monoterpenoid.
126456452	2.5113475 3.1359031 1.3255575 -6.515035 1.0686923 -4.4909225 -1.8343122 5.496116 -4.833949 3.0125356 4.080525 -8.112044 0.061501883 -3.0908294 -2.4297805 -4.5048594 -2.084607 3.2951634 -6.567336 -0.27597854 -6.21054 -4.2827206 -0.7545541 -11.346486 -1.8845625 6.6703286 1.4905127 6.490321 -4.797825 -5.301898 -0.29235005 -5.187583 -0.8108139 5.773177 5.237806 4.93546 -3.7464988 11.370459 -2.5128255 7.6517596 -2.8080764 -7.469485 0.005181808 -1.4449899 -8.688555 0.6197964 -2.5502627 2.6107144 -0.80092067 5.647185 5.874929 2.986233 4.872872 5.332959 4.1751194 -5.3214417 2.8949835 -1.635836 0.2769095 -2.325088 -1.1573789 -9.537922 1.8699424 9.968408 5.235377 0.48813382 0.001347065 -2.0313435 2.6503727 -1.6450962 0.48460066 -0.6407823 -4.4659038 4.3469276 -3.115671 0.30316287 -0.5435653 4.112921 0.882292 1.2727463 -6.022578 -2.7061763 0.57726264 5.011167 2.0681806 -1.3020614 3.1460283 3.8333716 9.028733 -3.5701718 1.5118158 5.9416227 3.4647284 -1.0587541 0.42928383 0.058282644 0.62536633 -0.48388126 3.6500978 5.6655364 4.683114 3.735425 -4.673582 -1.9275315 -7.241036 4.461603 0.32562262 1.6144433 2.487128 7.5882306 -4.3062716 3.9729908 -7.1362214 -1.0715818 1.4093863 -1.1928599 -0.20907956 2.957476 5.1564107 7.588835 9.791192 3.0419705 -6.249131 -0.95127326 1.6442437 -10.293161 5.471835 8.972948 0.2522015 3.8448122 10.03493 -5.6789756 -3.9109015 3.14456 5.203159 -2.2915428 3.4507284 2.226277 12.250535 -1.6259763 -5.896885 0.6806405 0.21333268 5.472663 9.056186 -12.310784 -3.3981745 7.971699 -5.640617 2.0706234 2.1030712 -0.14766017 -6.6791735 2.2421453 -3.8408186 2.3649635 5.9326925 8.348767 11.147645 0.105815314 -8.858633 2.2539806 -4.275417 -6.8623424 6.0942984 -0.5393983 5.088376 6.8489714 -4.3060274 6.1798205 2.7980118 7.5640187 -1.1532766 0.8379972 -1.9637882 -1.0410771 10.917742 5.0706224 -9.452768 -12.33148 2.4669743 1.0875753 -4.5308275 1.9010195 6.20611 3.5598097 -2.6457257 1.4102023 4.7573814 8.369953 2.6801882 11.284644 -3.3924341 -0.21173134 -1.9761078 1.4963392 1.0224057 5.8824096 3.6808279 0.5128801 -6.136607 -0.8083194 3.0987146 4.0869546 1.3758324 -6.8638825 0.9125009 0.52811605 0.91397506 1.6803873 -3.1243875 -0.6822202 3.560409 -7.401883 0.5749867 -1.5092212 -6.915993 -2.4351826 6.754301 -3.1992981 -2.6470206 4.538492 -4.0931473 4.3872623 -15.79203 1.0838847 -3.5238369 1.1198773 -6.218751 5.86672 -0.42956555 1.68419 -5.020855 -4.470234 2.147152 -0.0014244597 9.846682 -0.23858678 -3.125198 1.023314 0.008354753 -2.363767 2.3865469 -2.4184713 4.4510016 2.0785234 1.6783333 -1.4498992 -3.9599779 5.2366257 6.0156965 -0.20425525 -1.3774691 2.9202673 0.2676646 -2.2980013 6.0915236 -5.7749844 -5.362335 -3.5680661 2.1397266 -5.110438 0.044950977 -3.4349542 4.508083 1.2455559 0.5445317 -5.7755103 7.013898 -3.0559177 -3.941625 -3.0200543 2.2239392 2.9920602 1.8280841 8.000252 -2.2814507 -3.3280792 4.543382 -3.6798737 -5.259192 -0.83341026 -2.202299 -2.6035445 7.817934 2.5982437 1.0952307 -0.74457943 5.2515783 3.6521316 8.114467 2.842485 5.589038 -1.2240683 1.6061143 -8.114925 4.1278205 -0.014936373 4.4825935 4.9382644	13-hydroxyoctadecanoate is an hydroxy saturated fatty acid anion that is the conjugate base of 13-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-hydroxyoctadecanoic acid.
15560611	2.420502 5.56631 2.4955907 -7.5521994 1.3064728 -5.640797 -3.091071 5.856658 -4.7176104 3.3760774 5.649971 -8.010653 0.15325806 -3.988448 -2.3427377 -3.6249003 -1.3418303 5.1105266 -10.025219 -0.2710933 -5.7761827 -3.7847164 0.23313345 -12.591634 -2.509647 6.5519133 0.7062355 7.445194 -5.790892 -5.501563 1.6297563 -5.676917 -2.1300466 5.6442776 6.708843 5.8293586 -5.2748485 14.202915 -2.2787693 6.828502 -3.1090317 -7.7291164 -1.0260173 -2.9808655 -9.415536 -0.42970437 -2.9548223 4.738721 -0.8216862 8.186489 7.170117 4.1056833 5.612374 5.155572 4.831984 -6.773464 2.6122737 -0.6500463 0.07750012 -3.26965 -1.9407232 -11.382772 2.238782 12.568742 5.685392 0.36225402 0.35003677 -1.8601584 3.5240912 -0.7474429 -0.6998713 -1.0477988 -4.673005 6.043939 -2.8274937 0.14783229 -1.728889 6.506229 1.4308532 2.08556 -7.3425565 -2.1250677 0.5836553 6.6088777 2.9257665 -0.74630564 4.7086673 4.7437816 13.302064 -5.808118 2.587142 5.8066726 4.554404 -0.92448145 1.3476106 -0.3828553 1.9185529 -0.1976307 5.342213 7.0201426 5.890512 4.1366234 -5.375721 -1.5404685 -8.6572485 4.4313107 1.0297909 2.464408 2.9155583 8.63394 -4.1676793 4.5694823 -7.933929 -1.8984377 2.1380346 -0.94518757 -2.4477339 4.3666587 5.9394784 8.661163 10.953761 4.0768247 -8.076722 -1.3099912 3.5345182 -13.648823 7.03426 10.807174 1.3465228 6.2917557 11.062303 -6.028575 -4.3984613 5.081891 8.025024 -1.9224184 3.7809632 3.5520954 14.314722 -0.19782576 -7.981175 0.8467636 -0.20417379 5.0194807 12.385994 -15.731644 -4.9229093 11.214214 -8.241728 2.4081767 3.980066 0.4720266 -7.2912474 3.003368 -5.345655 4.1308603 7.4293885 11.35391 15.507221 -1.128636 -10.673694 1.5785334 -6.000166 -7.653373 7.84448 1.0681752 8.167713 8.586113 -5.347233 8.123591 4.930258 9.277605 -0.97768265 0.33012572 -3.150241 -0.42626196 14.481907 6.501835 -12.571794 -13.314683 0.85756004 0.8861941 -5.918 2.0633962 7.211525 4.3382025 -1.4847002 1.4766033 5.435006 8.816114 2.533924 12.985632 -2.9800467 0.16851658 -0.45810032 1.0987636 1.7086258 7.419641 4.711224 1.746593 -6.7800922 -1.2769481 3.6379192 4.66068 2.2084832 -7.8044896 0.38112015 0.43155742 -0.2130219 1.8924799 -3.6329865 -1.0085045 5.1294737 -8.861159 -0.52593076 -0.22117276 -7.3933854 -1.968471 9.736802 -4.0513268 -3.290354 6.064865 -4.897434 6.0623307 -18.693933 1.7833744 -5.0426335 1.9558543 -6.673108 7.1366835 0.80288434 2.5727932 -5.4176307 -5.537221 1.2239243 0.5061387 11.931092 0.7833104 -5.617568 0.37089485 -0.58884895 -3.1207244 3.9601603 -3.0118146 5.1646194 3.396137 1.8925536 -2.396615 -3.647823 7.558354 6.3777356 -0.3801498 -1.5493205 1.3820703 1.5727698 -3.9979641 6.08917 -8.341284 -6.563351 -3.3421865 1.659742 -6.42826 0.40326947 -4.7416215 5.9761367 -0.4970343 0.41903898 -6.640874 7.8490515 -3.9924512 -4.481302 -3.4833505 0.77341175 2.2702858 2.722955 12.340244 -4.689639 -5.798408 7.396086 -3.4404879 -5.279894 -1.1681083 -2.8651733 -2.4236486 9.755445 3.2710516 1.7907101 -1.0044401 7.03388 5.3401275 8.734506 2.0778894 7.9974027 -1.0261207 3.897926 -9.018882 4.800812 -1.08836 4.974996 6.0579715	3-stearoyl-sn-glycerol is a 3-acyl-sn-glycerol that has octadecanoyl (stearoyl) as the 3-acyl group. It is a 1-monostearoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-stearoyl-sn-glycerol.
5460838	-0.24395207 1.596526 -1.123661 -0.763702 -1.1188416 -1.5325406 1.219723 1.7272695 -0.6783988 0.327373 1.64191 -2.980576 0.85911703 -1.0289737 -0.77746373 -1.1788437 -0.7331083 -0.7021508 -3.6549647 2.4896808 -2.3147736 -1.9329003 -1.6096982 -2.0297763 -1.3180182 0.94449174 -0.12404618 -0.13286798 -0.724866 -2.6993754 -0.25410157 -0.4226814 1.0521008 2.1979427 1.3129008 0.85742384 -0.3727811 1.3055058 1.4963849 1.6964185 -1.2921588 0.26790795 -0.5410276 -0.2982434 -2.6779773 0.8088828 0.16953203 0.30120766 -1.8852209 0.8090603 1.9422499 0.24693626 -0.63048804 1.0049099 1.2779388 0.4019274 -0.032489568 -0.46559352 0.027198028 -0.83244187 -0.67956686 -1.2964128 1.9427048 2.9332743 -2.1683564 1.8877459 0.8909792 1.0647722 -0.25758842 0.7536483 0.35503495 1.5798038 -2.2262366 -0.3282963 -1.1535813 0.031471267 -1.2164608 0.5392778 0.20415622 2.325882 -1.7458557 -1.1472567 0.15584825 2.1117494 0.8080026 -1.5094715 -0.21897072 0.92009753 1.517848 -0.275853 -0.37891936 -0.30967224 -0.37297168 1.121796 -0.5130398 0.60503995 1.1919044 -1.4466009 -1.1112561 0.15783298 1.3487613 0.601852 -0.8224905 -0.62017417 -0.25150797 -1.0314239 0.45365104 0.222714 -1.0304933 0.9592222 -0.602649 -0.5829294 -1.5898275 0.035303153 -0.7558626 0.21766372 1.0379717 0.8498033 0.7723945 1.7116885 -0.49144953 0.054006457 -2.4495099 -0.5408295 0.19233295 -1.0691606 2.431673 2.2993808 -0.22220552 -0.07099268 2.9837234 -0.2307429 -1.7107192 1.3849374 2.19257 -0.69685775 -0.26580518 -0.027725518 3.6472054 -0.22082031 -0.0011284389 1.1608572 0.7089199 1.3766742 3.3668997 -2.0028594 -2.1733382 2.3513403 -0.9603378 0.80985415 1.2428453 -0.35117674 -1.9293983 0.56394815 -0.21132462 1.4289894 2.3519893 1.6102529 1.0694606 -1.0155083 -1.52276 -0.4933779 -1.0535761 -0.09686823 0.22598018 -2.77519 4.2277603 1.6546491 -1.0985187 0.35166594 -0.3708822 0.43211204 1.0033925 0.10241444 0.14657074 -0.14904031 4.00561 1.167324 -1.7419791 -2.3378284 1.2113379 -0.9866944 -2.057664 0.20416836 1.7566172 1.8722837 -1.3763524 -0.56362456 1.2836567 0.42383456 2.5188503 2.0604796 1.0131222 -1.8253622 -0.1625464 0.89014256 0.92647433 0.8661814 1.0680891 -0.875772 -1.5563314 -0.5550338 1.1486119 0.60685575 0.49894 -0.7660996 1.0365899 -0.46272978 1.0895519 1.2747148 0.594836 1.0039128 0.7319546 0.32581127 1.9630425 1.0440832 -1.9908942 1.073488 2.043113 0.68254006 -0.08504691 -0.08261211 -1.1362513 1.4488236 -3.8272958 0.33888102 -1.8843627 0.020467564 -1.5227872 1.3109229 0.7569443 2.6141596 -1.4837774 -0.5705024 0.11464487 0.46039918 0.5639574 0.20031315 -0.1649043 -0.4963122 0.9400722 -1.1968 -0.2650855 0.31167448 -0.61833006 -1.6782855 -0.07873825 -1.1025306 -1.8711863 0.23735216 1.6892055 0.5966488 0.8135817 1.3192624 -0.4673373 0.93253905 1.431834 -2.3761573 0.20547365 0.15452346 -0.4329772 -1.4059137 -0.8047639 -0.042456415 0.6732521 -0.34535483 2.1151946 0.1881063 2.0613801 -1.1112978 -1.4287636 0.4851412 1.171326 1.185937 1.8982089 -0.8811208 0.15284406 0.07141106 -0.020823896 -1.4834685 -1.0926932 -1.6245579 -0.4297998 0.23233679 2.6757483 -1.3924524 0.15325798 0.8342728 0.7956971 0.08545301 2.6730244 -1.7955612 1.3570559 -1.519252 0.15545774 -1.5572083 0.5037445 0.35740772 1.4251933 0.3757979	L-cysteinyl radical is a cysteinyl radical derived from L-cysteine. It has a role as a fundamental metabolite. It is a cysteinyl radical and a L-amino acid radical. It derives from a L-cysteine. It is an enantiomer of a D-cysteinyl radical.
91828284	9.630436 22.317722 7.440311 -11.895858 7.4652615 -26.200005 -6.0075808 18.778688 1.2923088 16.025951 20.158865 -18.292955 -1.0134938 6.0109673 5.060966 -12.9417515 4.603914 2.8592367 -35.94554 11.5435 -24.07026 -20.183722 -17.45544 -23.673689 -18.587917 11.678379 5.050901 22.728823 -11.636915 -18.353458 -0.43029833 -5.7717586 0.3988454 18.672909 24.03306 12.135432 1.3276368 26.307053 -2.3622506 9.333595 -14.342345 -6.319462 -4.4667163 -8.918874 -22.99477 2.220792 6.8337727 1.5862854 -4.5875597 11.349878 26.299002 1.9202923 17.550608 13.094123 20.563498 -10.42708 4.174021 -2.076845 -8.616455 -14.368396 5.501117 -18.82567 9.909385 20.583029 1.3602881 -0.2689793 8.013703 0.034999445 7.2310996 -0.6473582 1.1597795 6.1442995 -22.079498 10.64494 -3.6376295 3.7991178 -18.636337 11.310761 7.890574 6.769228 -13.067433 -11.146865 -0.3507117 12.054254 3.8998759 -3.8219244 14.696722 10.017004 23.325058 -11.9432335 -2.6107607 2.89152 10.034815 1.3422971 -7.73948 0.29545918 14.685712 -1.6699117 8.521405 7.6100106 12.948437 11.344252 -13.825043 -2.7146552 -7.740872 0.15266217 0.7298988 -0.43341666 10.176864 26.62508 -21.736366 -2.1529255 -17.914452 -3.697537 15.671162 -0.0885182 -5.008667 3.2876318 18.047289 18.481184 26.828678 -0.77127385 -26.840214 -0.76125306 14.158479 -32.408985 32.367725 23.580662 -3.3315377 24.467949 20.31064 -4.867015 -19.542067 20.157831 28.14146 -1.3579166 9.991191 1.0803329 34.124634 14.498391 -5.091695 -5.962421 4.2830014 19.499304 32.72433 -31.509935 -6.4524107 31.840069 -26.91213 3.1354165 15.319781 0.87424207 -27.412914 3.546848 -7.9479914 6.718787 20.470425 26.263893 30.760681 -10.811092 -19.511408 5.0356293 -22.511196 -15.453129 14.384414 -11.305181 29.247942 16.959185 -20.743023 3.7574298 8.831544 18.02338 10.179928 -6.2199173 -0.0717814 -6.639305 31.213032 12.753988 -6.261135 -14.142911 2.3336985 0.68781614 -10.014003 -2.6574988 15.968818 3.336942 -4.9348984 -2.67176 7.8799777 5.596803 15.186201 21.501844 -0.02461363 -3.3490257 -7.2529655 6.3412046 4.013502 0.3136785 0.38829857 -0.47981554 -12.2655 -10.858833 13.010205 18.508362 4.635732 -0.9213977 3.1112301 -3.7549977 14.354424 13.32987 -0.00080126524 3.041003 3.4356074 -2.4398324 -0.9496734 8.800951 -7.4380274 5.0806456 18.168095 -3.53225 -4.7699723 -3.1579359 -11.326581 10.144538 -28.373354 -8.792235 -7.835076 -0.06808551 -3.0348945 2.8831518 -0.71554816 14.40635 -7.8671336 -9.8278 3.648353 1.3308662 25.363106 -5.486083 -5.1155543 -5.5634522 6.5184445 -1.8161135 1.1054612 -9.199181 15.597992 2.2280507 3.3184755 -7.3135858 -6.492066 5.08725 18.349594 7.4987955 5.4129114 2.1969786 -1.7816436 5.47983 10.170299 -23.121546 -9.260992 -6.4383464 0.88430595 -11.699645 -3.3829615 -6.3084764 10.515831 -2.8620224 6.85539 -0.14839564 15.391422 -8.244067 -2.863976 3.5607545 13.667808 0.7507245 22.69121 12.306854 -2.643401 -15.273275 5.615588 0.14723402 -1.6376417 -6.289557 -10.97694 -0.27485597 19.390469 -5.0278773 0.4250834 -9.000495 11.772678 -0.9441538 20.923342 2.5383277 18.236292 -7.613226 6.217625 -21.279146 -0.11233259 9.596631 7.6824517 10.647515	(3S)-3-hydroxyoleoyl-CoA(4-) is an (S)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-3-hydroxyoleoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S)-3-hydroxyoleoyl-CoA.
12900394	-0.78170764 4.04764 -1.0233016 -3.0232236 -0.26712096 -5.1630716 -7.423327 3.4225712 -2.618966 3.483679 7.655492 -4.2942886 3.116912 5.350413 3.167337 -1.4330469 3.6870823 1.0316559 -11.191063 3.3701954 -6.3532677 -1.4545504 -1.0835549 -6.5827913 -3.7833922 -1.2663772 0.30272806 8.835077 -2.3400242 -4.9407454 0.41887772 -0.15649289 3.7085292 6.06765 3.0624712 4.4732924 5.9190764 1.3905346 1.0013449 -0.52897525 -2.87754 0.119115114 1.1212091 -5.0143676 -3.180033 -1.3320239 7.0345573 -4.561409 -1.5141718 1.8141395 6.41166 1.122959 5.0054975 1.9563043 1.1734604 2.931324 -1.7724907 -3.3946605 -3.1413934 -2.2314022 1.2255989 -2.272556 2.5707562 5.2248387 -1.4554527 0.38943404 1.3906661 -0.46649075 0.054387517 2.329597 -1.3597257 4.0661263 -3.5148141 1.7495656 -1.925664 1.7289193 -4.4020696 2.8389149 6.4681664 5.3964953 1.7405545 -0.24041009 3.0316174 2.0749738 -1.071954 -2.4192762 3.2178943 0.09944405 7.367769 -3.0938764 -2.3988168 -7.148924 2.4069161 1.7023363 0.1873518 2.93742 0.44902813 2.2668624 -3.9153376 1.12983 0.46504596 -0.37204343 -1.584254 -1.9079747 1.2886698 -0.05598928 -1.7193966 -0.43097952 1.5117854 6.0002775 -3.7066805 -5.8742957 -5.7691584 -6.090467 2.6313484 -1.5188363 2.254548 3.4264846 1.9620075 4.9194784 1.9123971 -3.7985764 -3.1805804 -0.9012481 4.4433246 -5.2755523 6.422014 5.335184 1.3321632 4.8208313 3.2026863 -0.9970412 -7.847462 2.6927457 5.467529 2.1986232 -2.2667704 -2.846863 5.298549 3.903277 -1.3746423 -0.6437837 2.9121296 2.9410117 8.068955 -11.275037 -3.4982374 4.9104924 -7.3958573 1.0814729 5.359108 -4.2566195 -9.593624 3.092111 -0.31847882 -0.22383317 1.7692759 1.8802807 2.7111735 -5.504095 0.9635772 -0.016769957 -5.261389 -3.0999472 1.1568173 -2.566883 10.959639 5.112298 -3.2817845 -2.0462837 -0.011409592 0.77096194 5.44213 -2.1767888 3.8778079 -4.3696227 5.013814 -0.6173809 -3.8407724 0.40735263 5.9187975 -2.0234194 -3.1464942 -1.2382455 5.1717606 -0.5339254 -6.379129 1.7513257 -2.2482243 -1.1513071 9.183387 -0.39621907 -0.52548486 -3.6257823 1.0239215 0.2488975 1.2610164 -4.4538155 0.3576766 -0.80927837 4.024442 -5.3934884 2.9774885 0.99653953 -1.0691887 2.7921793 0.053588435 -3.0075846 7.5012507 1.7702763 1.375651 6.215001 3.5673592 4.2824993 4.0600004 4.102319 -1.8472489 3.8905566 0.59293836 0.49874437 4.529867 -9.252952 -5.499804 -1.9270363 -6.158493 -0.025063157 2.9315047 -3.048218 2.8762636 -2.2288995 1.8889401 8.491877 1.2557758 -1.3752711 -0.43084607 0.606358 -0.99471694 0.786909 -0.056447864 -1.0489566 1.3005642 -2.0925336 -0.82973135 -0.13581103 -0.29882666 1.0270681 2.4939232 0.09309104 -5.9388566 0.6535815 2.8869567 6.780093 6.292223 -0.6030115 -4.725933 0.047353894 2.1388469 -3.8202186 0.25461656 -3.333796 -1.9771149 0.911882 -4.3185034 1.092204 -5.0377884 -1.7179585 0.11932731 1.3390177 2.6626494 1.7610722 1.7716851 -2.1002002 1.3022468 5.4042115 9.311973 -5.9866138 0.5611074 5.074277 -1.6955065 0.31214255 -5.620154 -3.5555754 -5.066655 5.29769 2.6965697 -1.4440924 0.5168338 -2.5043764 2.7041087 0.39367956 4.59769 2.9862573 5.784863 -4.79707 1.2756493 -5.0066447 0.67232543 5.519602 1.4190365 0.85076684	(R)-uniconazole is a (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has R configuration at the chiral centre. It is the enantiomer of the fungicide and plant growth retardant uniconazole-P; the fungicide and plant growth retardant uniconazole is the racemic mixture comprising equimolar amounts of (R)-uniconazole and uniconazole-P. It is an enantiomer of a uniconazole P.
5460924	0.6500507 1.5420537 -0.3256851 -2.480507 0.8893309 -3.823805 -1.0145168 2.9987555 -1.6799209 1.1995412 1.3333906 -4.1825013 -0.73818326 -1.7220889 -2.996126 -1.6488408 -2.236238 0.17271772 -3.9616213 0.82234335 -3.7146516 -3.165317 -2.5860536 -3.9852533 -0.5507388 2.782515 -0.021777745 1.1701286 -1.5551643 -3.041626 -0.05191727 -2.2202053 0.8567523 2.1039598 2.2366974 1.1816179 -2.2619574 3.3015702 -0.08643894 4.1790237 -1.284249 -2.256239 -0.67997646 0.038562365 -3.9853284 0.9839049 -1.475981 1.6859092 -1.5745672 2.0989184 1.9454716 0.53399044 0.8080323 1.8596387 1.4026945 -1.2002194 2.1442227 -1.114801 -0.5885676 -1.9180026 -1.3904798 -1.838919 3.1022787 3.0719798 -0.7306969 1.864837 1.1649889 0.97054064 -0.28295106 0.53630996 0.9311383 1.7408378 -3.2116942 0.1386228 -2.5955255 -0.22889188 -0.9610002 1.0669184 0.23521489 2.5900016 -3.573613 -1.9534876 -0.7380437 2.2620199 1.6436853 -1.2796534 0.92111343 2.8202958 2.7075636 -0.011838555 -0.7987242 1.6024787 -1.0035461 0.6537695 -1.7992231 0.43392527 0.27370793 -0.9180381 -0.1377045 2.250025 2.258641 1.8713923 -1.3626922 -1.1574835 -1.810812 -0.5590191 1.030354 -0.13168633 0.44912222 1.8662552 -1.8420746 -0.3107884 -2.8799672 0.11949662 1.9380533 -1.3239145 1.7770613 0.4149723 2.469346 2.7663853 2.728569 0.20981109 -4.1172194 -0.19465923 -0.11389367 -3.0754945 3.2701025 4.257278 0.19238988 0.38912454 4.9392934 -1.2320371 -1.2068231 2.2257996 2.804011 -0.2552701 0.28662306 0.512806 5.659517 -0.68244356 -0.8844887 0.18578166 1.055418 3.077378 4.4053383 -4.189547 -2.0788434 4.482102 -2.8952913 0.99584055 1.7211274 0.7109366 -2.167985 0.23118219 -1.1662095 1.7855799 4.4173274 2.6584759 2.9209552 -0.14252388 -3.1738842 0.58550584 -1.8291547 -3.2984948 1.5727644 -2.9979296 3.8663096 2.1712983 -1.314982 1.3792259 0.2759068 2.2680838 0.35503158 -0.52488285 0.22445351 -1.5364118 5.337071 2.2047236 -3.8279886 -6.1342854 2.6030276 -0.27479455 -2.4411697 -0.734676 3.2489285 1.7140782 -0.7826807 -0.43852362 2.3888993 2.6030886 3.5101748 4.422841 -0.12298031 -1.4833062 -2.7304218 1.6064149 -0.2368692 2.375756 1.1346202 -1.2901282 -3.7654307 -1.5133814 1.6019859 1.4881446 0.8239132 -1.5826697 1.08362 0.6856057 1.2052476 1.143022 -0.9220123 0.11639483 0.16636902 -1.197536 0.72920513 0.6056627 -2.7820115 -0.93949205 1.6602058 0.0018006004 -0.6481911 1.0984747 -1.7316772 2.013947 -6.5417943 -0.75283515 -2.4016788 -0.70886505 -3.1879568 2.2495577 -0.6485175 2.4453638 -2.9424133 -1.439772 1.1405414 0.95703304 3.9144943 -0.59306335 0.36246485 0.09780795 0.96564424 -0.3317166 0.22698261 0.14427434 1.6576748 -1.1255178 0.076270215 0.08989318 -1.1648266 1.4505265 2.955936 0.86445594 -0.9331475 1.9869357 -0.82398295 0.07373272 2.7016912 -4.7910094 0.3104022 -0.56370085 0.7948182 -2.424846 0.37776262 -0.6632481 2.6749208 0.30887917 2.0135236 0.1907172 3.2591994 -1.0567615 -2.499453 0.6487197 2.4490502 1.6341572 2.6773016 1.3041104 0.41286826 -1.3191321 -0.41487312 -1.1648138 -1.9858412 -2.4913087 -1.4355519 -1.1294366 3.9855063 -1.2785101 0.9135658 0.57753444 1.6619214 -0.13275209 5.283292 0.2119799 2.5856051 -1.3647006 -0.006410286 -3.9649105 0.7781317 0.76091236 1.8038205 2.0419993	D-lysinate is an optically active form of lysinate having D-configuration. It has a role as a bacterial metabolite and a fungal metabolite. It is a conjugate base of a D-lysine. It is an enantiomer of a L-lysinate.
24779038	7.152771 11.049615 5.0523367 -13.965966 7.3734407 -11.462091 -5.8787627 12.185068 -10.148239 8.184569 15.612086 -16.21511 4.366237 -2.1782184 -2.3608649 -10.360675 -2.6857054 12.654585 -23.315882 -0.19889662 -10.529806 -9.160103 -0.24163765 -24.434896 -9.182539 15.986194 -0.65563065 21.041393 -13.17282 -14.2519865 1.0351785 -11.434786 -3.8976018 11.487203 17.29323 13.310925 -9.446826 31.98603 -3.6415324 13.97622 -6.3018494 -17.375683 -4.0331845 -7.749616 -23.3454 1.5302095 -1.4702849 5.034472 -1.6360595 9.840778 18.315102 5.6605773 14.623922 9.298684 13.144813 -17.194624 2.4965832 -3.609332 -1.9593959 -8.812871 -2.6562097 -22.937437 3.5199919 26.330755 11.469275 3.2251806 0.24653219 -4.5437984 11.093615 -6.547804 -0.6261882 -1.5508786 -11.96566 13.691265 -3.3237278 3.4725602 -7.926766 13.212618 4.1488037 6.2029786 -13.37624 -2.98445 0.07953608 13.795113 3.2149093 -0.42071533 9.9559555 8.599986 27.030994 -12.691368 2.9592416 12.829037 14.892383 -3.971445 -2.3794875 -0.7739824 8.434732 -1.2574543 13.729691 15.563209 12.6507225 10.341399 -9.308018 -1.2682899 -22.841833 9.524634 4.3337 -2.6919756 9.787663 22.832653 -12.313072 9.127371 -20.675257 -3.5091734 6.104926 5.239588 -5.216891 7.608068 13.117979 18.39818 27.32911 5.4920535 -15.136658 -0.41618636 9.746691 -39.24391 20.281092 27.11631 3.1307817 18.14088 24.277424 -15.988141 -10.10565 10.054002 16.461966 -2.759424 11.150831 6.523062 30.19177 2.0196946 -14.449396 3.1880252 0.24086225 9.579411 26.33564 -32.93877 -7.6078916 26.204323 -19.585352 2.5452728 8.345244 0.68491006 -19.320599 4.765399 -11.697541 10.215421 11.484399 24.637419 34.366802 -3.0222864 -21.886883 8.314583 -14.492157 -16.401377 18.67119 0.0053556645 12.464895 22.351524 -11.871442 17.054844 13.752899 22.006659 -2.0789087 3.8081155 -5.130048 -2.051133 33.968964 10.426336 -23.615458 -26.651197 2.9931927 4.624992 -11.143385 -2.0986993 15.601359 9.701532 -7.036591 3.230994 9.742839 17.59692 7.866435 30.763643 -4.500583 -2.8870893 -0.97195935 1.7385682 3.2837803 14.952851 9.090774 4.4196053 -16.913582 -2.8471582 7.622881 7.2459903 7.1095715 -12.663656 1.9750896 -0.27327472 2.6410897 4.159745 -11.151131 -2.6441636 9.427885 -19.098812 -2.0071104 -0.78839386 -12.268433 -1.2949665 22.871672 -6.717914 -7.8272896 13.733548 -12.75227 9.010836 -38.215935 2.0512917 -12.32378 -0.05999682 -11.05821 13.92629 4.746756 7.5090165 -11.427147 -12.905539 4.484195 1.9616901 26.58695 -1.3639989 -11.822323 0.34255856 -1.8849564 -4.313576 8.040247 -7.7755456 7.9492297 6.675621 4.1530766 -3.6000798 -6.4571157 16.739502 11.057454 0.7764541 -0.4813094 2.236937 3.6652162 -5.038388 12.648256 -16.671175 -14.1691885 -10.32187 6.389728 -12.481677 -1.2542146 -11.692465 17.054003 -0.671291 1.5523585 -13.641374 16.098549 -7.708924 -12.1213875 -6.288538 6.9240823 4.4877 5.1452193 26.0542 -8.006014 -12.201643 15.45872 -9.402524 -8.063764 -3.6204393 -9.790958 -4.2353926 18.267653 8.913153 6.3810186 -5.751999 12.421583 10.095704 19.537899 7.1938477 13.456808 -3.1237988 11.790639 -15.533968 6.623011 3.4776442 9.068078 12.501323	1-eicosanoyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:1 in which the acyl groups at positions 1 and 2 are eicosanoyl and (9Z)-octadecenoyl respectively. It derives from an icosanoic acid and an oleic acid.
11112704	7.1324506 7.1577926 -1.0004387 -4.981949 -7.7655735 -7.004417 -7.841454 -1.1076361 -0.5934213 11.825344 9.031094 -7.511789 -0.64161366 13.420833 5.5902224 -0.970605 11.722149 -3.5679848 -11.0288315 6.4007673 -7.6315002 -12.0010195 -11.017051 -1.1122336 -11.03663 3.346142 1.6140673 17.7514 -0.53734577 -7.1854186 1.6308964 -0.58431923 -3.1733906 6.735446 14.607913 0.43403804 -0.8922687 5.253088 -5.412143 -0.021495493 -2.899888 2.0318863 13.913487 -1.9822837 -2.9549756 -3.9612935 1.9446566 -1.8079249 -4.121422 5.0243073 9.683264 -5.1696405 6.9053526 1.2312299 2.3617973 7.968213 -0.4071306 7.7552085 -0.60407305 -2.790793 8.756349 -10.057344 -4.39266 14.189255 -4.3658714 -2.6720471 4.4519954 4.508136 2.811452 -4.8943553 -4.7388473 3.6207528 -8.842093 -1.6340048 4.2113843 -3.1701648 -3.8884625 12.023178 4.1884966 5.977167 -4.463987 -0.19532993 0.19971697 11.099577 4.7131786 -8.368038 3.2068415 -7.680419 13.314943 -4.0110793 4.5129557 -2.6651464 -2.03968 1.3407456 -1.7163402 6.863119 -0.63518053 2.4539366 -7.9706306 -3.1877604 2.2945018 -9.85566 -7.966867 -0.118481226 6.2185354 5.3182793 -8.025093 -7.2641115 -3.0400038 8.56835 -9.327009 1.3422358 -0.69907194 -0.5962624 7.0465446 -4.8046126 -2.5027668 -1.0612625 8.15135 11.09905 4.5144167 3.4759727 -1.9920018 0.918465 9.922439 -14.330103 10.383784 7.1256223 -6.6125712 6.812043 4.417661 1.0204812 -11.8359375 2.2556245 10.630787 1.2489343 2.6989105 2.9166148 11.37859 6.705856 -5.318882 0.043253668 1.9000131 7.58479 3.307586 -11.176755 -6.497416 3.968302 -6.0861964 -1.2486368 -6.3003592 -4.233788 -10.376357 5.894332 6.200279 -3.802674 2.3763776 8.193526 7.328106 -5.150676 -4.6175504 4.005955 -2.3872445 -6.673577 -9.759005 0.23280627 8.554758 3.700363 -7.033134 -3.3112588 -2.874373 7.955972 -0.3937457 0.88775605 -2.8743503 -3.7536683 2.445663 8.121646 -3.2669346 0.026056591 -1.5846014 5.7727823 -9.267943 -1.4466844 8.064387 1.862327 -9.867693 1.5787756 3.7515604 4.5778527 8.943642 7.459869 3.6867795 -8.623669 4.7957926 1.6747196 11.533896 0.030539975 4.311957 3.9425294 4.25779 1.1492221 5.056278 7.8611827 3.3171954 3.460984 6.173397 -4.8583546 5.505875 4.418924 0.27598524 0.3073046 -5.9078655 -8.26313 3.7507656 2.250456 0.66742754 -3.04567 0.75485986 1.3369191 5.664684 -5.357615 -3.3226812 -0.031285644 -3.964254 -5.107811 -4.377355 3.1270642 -0.26021218 9.608036 0.45443657 2.4799607 6.672982 -5.5751877 6.2434626 1.2719874 3.0598457 -0.671977 -3.5278313 -13.83714 -5.5887046 0.6911217 -3.9014182 0.4946002 -5.8596873 -0.53781605 -3.671264 2.6985595 -7.018156 -5.8449154 3.4477127 3.3331017 -0.85059875 3.3752651 2.089693 6.686004 6.1780667 -2.285063 0.3324538 0.06147659 -6.850543 0.8778264 -6.675442 0.12853211 -5.036431 -2.4168758 4.633321 -1.0753403 5.4524536 -1.6768453 -1.895843 -2.5168781 -6.0543613 9.121821 8.256205 -2.158645 1.1351855 5.349929 -0.6929798 -7.3079505 -12.866243 -0.19865945 -1.8391625 5.566297 2.6205392 -5.8888183 -13.76798 -0.10461332 10.913233 5.266598 6.090665 0.5259807 13.923073 0.66940385 -5.710575 -12.585944 2.2479072 -2.7049472 0.664463 6.0904274	9(11)-dehydroaxinysterol is a 3beta-sterol having a 5alpha-ergostane skeleton with double bonds at C-6, C-9(11), C-22 and C-25 and a peroxy group between positions 5 and 8. An antineoplastic agent isolated from Okinawan sponge of the genus Axinyssa. It has a role as a metabolite and an antineoplastic agent. It is an organic peroxide, an organic heterotetracyclic compound, a secondary alcohol and a 3beta-sterol. It derives from a hydride of a 5alpha-ergostane.
25147638	-3.1851003 1.2350776 -5.575509 -6.5723324 -5.0835443 -8.198993 -5.793278 4.3809876 0.18194 5.258035 11.641373 -11.236377 4.101304 17.00199 11.060377 -3.34641 10.356954 -2.86055 -20.812933 -1.6691995 -1.7756455 -11.079991 -2.0642598 -11.470423 0.8618464 -5.733801 3.095292 19.331625 -5.3077087 -2.7916334 -2.1212873 -0.7207526 6.4033675 1.6555622 6.106055 7.6849027 1.2589394 3.2091067 3.1549413 -4.4939938 5.5007467 -1.1039329 -2.1450415 -14.4967 -0.7268187 -0.61115336 9.195115 -4.8069205 4.1837544 12.431752 9.290948 -2.8043447 8.403817 12.637575 2.3756971 2.5533934 -10.399394 -7.769367 -5.428761 -6.9933043 0.699516 -5.6318927 -0.61650974 7.750023 -5.4082346 2.299112 4.658429 1.0737453 2.5128455 7.41685 7.879031 -2.3869658 -8.444749 1.1200254 -3.8219848 -4.1109233 -10.902008 12.702037 12.645632 3.448833 -4.048606 -5.526097 -2.9022174 1.5526171 2.8674905 -0.6897256 -0.49477372 -5.6904135 11.730763 -3.2562582 -2.9093156 -5.730796 5.6304073 -0.762145 2.2144709 2.4408112 5.8092904 0.47649816 -3.653596 -2.3092632 2.939762 -10.655788 -14.309376 -5.393623 4.453583 4.3639727 -0.13757335 -2.3429248 5.685746 -3.3845377 -6.3130894 -0.13928664 -9.606697 -2.678877 4.8743854 -9.272469 -1.2032002 0.3015002 6.991752 16.71709 8.187391 2.1207488 2.3246474 -0.9719526 8.385994 -13.589822 9.313721 8.614433 -7.1751146 7.316248 6.7083693 1.969296 -16.50824 5.9112034 17.592478 5.149263 -4.0694346 -1.0102339 16.92572 16.403467 -9.595889 -4.896632 -5.452067 11.931864 12.75067 -20.592371 -2.058522 -0.044539146 -15.523475 1.2355388 4.1651697 -3.2634833 -26.094862 7.8427544 -0.7044332 1.3083774 10.155888 9.156156 7.6707673 -12.09084 -11.556023 4.312783 -1.4405175 -11.305559 10.350949 -4.5212607 11.175012 11.0139885 -5.664412 -4.122985 1.9699856 11.160087 7.1403956 0.2814944 -3.8992932 -2.0059328 11.572703 7.7517195 -6.770442 0.48406327 4.9153957 -3.6155832 -14.560919 -5.8333673 8.676554 -2.7482598 -9.609808 4.6400795 0.78625035 1.7779044 5.9021263 6.585461 4.222587 0.05764495 -4.7989407 1.1229168 7.944111 -3.424329 -0.92970496 1.0520546 2.7498958 -9.714129 4.8185 5.8581195 -3.048142 -1.4729327 2.0077436 -6.876445 6.605945 0.5301779 -7.7630568 9.15401 0.66507775 -5.8363566 6.334533 1.3240048 2.9683816 4.309753 1.7388835 -4.3376017 0.87460434 -1.9428047 -9.047122 3.246077 -11.605055 2.3338432 6.7095604 -2.6140897 3.336908 -4.9219055 5.6134477 8.393028 0.62441295 -4.916289 -2.2510893 0.0061104298 -2.5618362 -4.112246 -3.6818268 -8.20823 1.1089064 -3.721792 -5.040613 -3.1167858 1.253542 2.054242 4.6084685 0.5944563 -4.083354 6.2025023 1.2777094 6.203458 4.031756 1.5347655 -3.8747725 -5.582917 5.2774825 -11.215196 1.9218062 -7.3335853 -1.6451378 -13.064363 -8.882529 5.4743967 -10.187726 7.111142 2.8193843 6.3502884 3.8113492 5.3897605 3.6508079 -5.064464 1.7376044 17.280264 9.246739 -0.026443541 4.7208233 9.041004 5.59359 -1.3917598 -19.087263 0.8772894 -11.84562 5.0205107 9.017618 -9.138304 3.416752 0.95013905 14.855657 6.2696915 6.507139 3.323529 11.735489 -0.22130543 0.5974943 -8.9874 3.5238044 0.533568 4.2017765 3.6102476	Dorsilurin F is a 7-hydroxyflavonol substituted by additional hydroxy groups at positions 5 and 3' and prenyl groups at positions 6, 8 and 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor.
9548885	4.4653077 7.790794 1.3727553 -5.798652 -2.1554992 -7.2495317 -4.967145 2.5104792 -8.884111 7.4047003 11.298546 -7.099851 4.934307 3.4087842 2.5108163 -4.3890657 5.236903 5.6731977 -12.903058 3.8690958 -2.765504 -3.2937853 -0.6743369 -10.047813 -5.6701455 5.9445715 3.9685647 13.440625 -6.2087398 -6.465041 -1.7196958 -4.78368 -3.2649236 5.6782846 12.519351 8.022938 -0.707696 8.337954 -0.14747505 5.832193 1.2751809 -7.4337726 -0.8626641 -1.1451534 -8.68343 2.9117332 -0.6722872 1.3847064 -2.691639 2.8681765 7.0913124 5.6052322 5.9918656 5.954159 1.8654903 -4.9279466 -2.1373098 1.1052872 1.8069139 -5.265619 0.62482566 -9.171106 -1.2845256 11.204427 2.7429748 -0.21515107 2.191202 0.18304513 5.7560487 -9.461987 5.7344713 -0.695783 -6.0139623 2.2816212 -1.098215 2.3131704 -5.6361895 8.477721 3.3199613 3.6122475 -4.366291 -0.28112337 1.9658031 10.742895 1.8918366 -1.6548752 -2.6104953 -0.06652908 10.190577 -6.7774653 3.1439052 3.4029505 8.005811 -2.026907 -1.8482431 0.35589206 -0.6163094 0.10352622 1.308957 3.0660775 4.2005887 0.99272186 -6.187864 -2.3402472 -6.5364537 6.294101 -2.124346 0.9072215 4.689851 7.67369 -6.0384426 0.5835813 -11.579951 -5.1458697 -1.592769 1.8298826 -6.926936 6.7110767 5.7385354 9.907074 13.127835 0.7521216 2.628042 1.3042154 8.214415 -18.367325 8.902387 12.269736 -5.1401176 8.98961 9.7673435 -6.4651537 -4.2899528 2.2214465 7.8819017 -5.7161593 2.3035536 1.3420589 12.69511 3.8214574 -3.9472713 0.9091814 3.9304538 5.5521502 9.310614 -15.041909 -4.7833047 8.495915 -7.292625 -1.1028144 -1.1684494 -2.175697 -9.956175 2.9495792 -1.0670241 1.5435513 0.068501964 9.667009 14.532488 -2.2415986 -11.461754 6.8496566 -0.69556046 -5.706238 8.084065 0.5471426 3.9152222 10.219421 -3.6791954 5.474981 0.50930685 9.240516 -1.4916215 3.477184 -2.2576602 3.0050046 13.928544 4.0248265 -7.2004075 -6.0103736 2.188043 1.8968487 -7.2858844 -0.5509007 7.1762085 4.099427 -5.6253386 -2.0384355 4.409061 6.9687905 3.6576102 11.902188 1.8200167 -3.7738812 3.0268896 6.6107554 7.4727497 3.9007294 6.8254657 1.7673234 -0.58537364 2.1327837 2.5101402 0.022538707 4.0336447 -4.793603 0.99876225 -5.3595634 3.882598 -2.6296272 -2.692096 3.0091662 6.290597 -9.692206 4.532077 -3.9702706 -0.37417156 -6.5875587 7.124555 -3.9446416 -3.1698127 9.403571 -5.112602 4.908233 -15.372255 4.023783 -8.139711 0.60912555 -4.3798 6.221264 5.3403997 2.1532404 -0.4901359 -5.0947027 3.0664566 -1.3989357 8.939754 -3.998651 -8.212901 -7.8820224 -3.1761537 -1.6930782 1.3914077 -3.5103884 0.24478 4.998131 -2.3842478 -1.1333214 -4.6133265 9.823514 8.618204 1.9102473 -1.3166764 2.297643 3.6103945 -5.265648 9.891928 -2.1056123 -8.807142 -4.786162 4.7027054 -6.405948 -3.3766758 -3.7021513 2.8267574 3.0164073 8.629434 -3.7601373 8.144104 -3.3134835 -5.687262 -2.0112243 0.76380175 2.8263607 -0.6194606 12.3399105 -1.1983087 1.8624349 6.3642635 -5.4405394 -7.9418826 6.235025 -3.9771967 1.286827 7.985964 6.472698 0.69558597 -3.232091 8.386394 6.8869343 6.029911 1.7694656 5.1088495 -1.5855025 2.551227 -1.5754987 1.9230881 2.0962603 3.613315 2.5230548	12(R)-HPETE is a HPETE that is (5Z,8Z,10E,12R,14Z)-icosa-5,8,10,14-tetraenoic acid with the hydroperoxy group located at position 12 (the R-enantiomer). It has a role as a mouse metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid. It is a conjugate acid of a 12(R)-HPETE(1-). It is an enantiomer of a 12(S)-HPETE.
24779388	8.299064 14.581732 5.03528 -11.950422 5.064014 -11.397509 -9.495406 7.1482596 -14.302468 11.099476 22.643559 -14.190205 7.3990974 3.3660746 1.3471386 -8.654261 2.1230237 13.053691 -25.182526 2.6117232 -6.508215 -6.6516895 0.4549172 -20.607801 -11.638469 13.539048 0.019361414 23.624403 -11.639712 -14.297516 0.27273774 -11.202571 -6.976629 9.376979 23.093735 14.588102 -4.889465 26.93087 -2.029501 10.859104 -1.6941193 -18.692602 -5.769022 -7.175443 -21.220547 4.511 0.9346407 3.0280623 -3.1595042 7.0938025 19.200922 7.4141498 16.004349 8.809815 10.92229 -16.190098 -0.19212124 -1.2537091 -1.9444926 -10.187748 -0.4765987 -21.730087 1.9947369 26.219814 9.524934 3.756895 2.5220914 -4.3530846 11.77005 -13.910819 3.5333443 -2.085646 -11.154479 9.932037 -2.2864776 7.2478013 -9.539488 16.071896 6.9464064 6.658664 -10.272427 0.15317325 2.7224262 17.147377 2.600916 -0.97487044 6.253029 4.985438 26.142868 -14.619609 2.674006 8.894852 16.90019 -6.439955 -5.4320064 -0.1979645 5.84059 -0.12157424 11.012349 12.662191 11.659544 7.773946 -9.289736 -1.8836094 -21.113258 10.035122 2.5708632 -2.4556653 10.767473 21.10114 -13.09064 4.8091426 -23.247046 -6.518617 3.8671458 8.197487 -12.10154 10.459253 14.129435 17.504091 29.72448 2.6357694 -5.796204 1.1116917 14.779794 -42.92011 21.959076 29.632423 -2.7900743 21.636492 22.168861 -16.79459 -10.388453 8.364512 17.09343 -4.525833 9.6526575 3.0936155 27.289232 5.990038 -10.585129 2.3943825 3.4354115 8.6359415 24.022045 -31.888437 -5.998531 25.035019 -18.666807 -0.16118392 4.3152795 -0.9245535 -21.839714 4.370381 -8.619573 8.104855 4.997734 22.7282 32.962902 -4.9140506 -20.618294 11.4121 -10.384211 -13.999272 20.311262 0.69071347 8.412541 21.935146 -9.733066 15.531613 10.419681 20.685333 -1.6953344 5.2932034 -2.9004657 1.1508281 32.03665 7.1480713 -18.038033 -19.086922 1.2683082 6.204432 -10.379874 -4.1692324 15.602061 7.746029 -8.226794 0.6953901 9.065814 14.827411 6.936207 28.785622 -1.2107619 -4.3047304 2.336709 5.868922 7.0726824 11.599391 9.519819 5.469805 -9.846202 0.036229245 6.3166986 2.803522 9.644454 -9.580115 1.1354275 -6.1098666 4.5755177 0.5876398 -10.958154 0.33810148 10.580724 -18.446224 0.14213319 -3.1399999 -3.7779808 -5.2369595 19.971054 -7.777748 -8.328218 16.372608 -11.990192 7.344167 -35.621998 4.2951627 -15.15345 -3.1627269 -8.50581 11.848683 9.182924 7.4061236 -6.026783 -13.053076 6.7305655 0.6293392 24.761103 -4.0803146 -15.109298 -6.0851665 -3.2046227 -2.9403744 7.0304747 -7.8111486 5.4702625 8.55589 -0.3027172 -1.571655 -6.3286486 21.15412 12.10334 3.248542 0.3973819 2.2861466 6.642569 -7.101927 15.095843 -12.411128 -16.1513 -10.604773 9.184517 -10.416789 -3.807181 -11.240452 14.7013 1.3740222 7.3873916 -11.184861 16.693615 -6.574276 -11.446074 -4.687645 4.4604907 3.4830687 2.6603794 27.59061 -4.348743 -6.481201 16.488653 -9.726442 -8.581599 2.4797773 -10.769638 0.095802315 17.317274 12.814031 5.8010635 -9.594352 11.950321 11.593356 14.769128 7.051862 12.220498 -4.215951 12.837202 -9.610351 2.8630311 5.2435555 4.9802217 8.615945	1-(1Z)-hexadecenyl-2-arachidonoyl-sn-glycero-3-phosphocholine is a 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and arachidonoyl respectively. It derives from an arachidonic acid.
21126161	2.5190704 4.048264 1.0043513 -1.0823525 -1.0319624 -4.558209 -0.6236978 3.1373594 -0.5101368 3.2368658 4.739835 -2.1441064 0.15412015 0.74844134 -0.06552753 -2.4817479 1.6861529 0.63048637 -4.551767 2.1070635 -3.1929903 -4.0574727 -3.340108 -1.9003828 -4.1231985 0.80081135 1.1001645 3.8665342 -2.5241368 -2.6546233 -2.4874384 -1.2691425 0.05042617 1.9433478 4.035008 3.4651163 1.1656195 2.9293442 -0.64785886 2.0673597 -2.246121 0.2626104 -0.027246803 -1.7367324 -2.5118303 2.3064306 2.400531 -1.5500897 -2.1561453 -1.0812998 5.00016 -0.6699557 2.4105196 1.5974071 2.989692 -0.8096885 -1.1386894 -1.4567114 -2.4358842 -1.3008304 1.1649191 -1.2522303 0.32163286 2.0866323 -0.48315203 1.9787136 1.5251681 0.45927668 2.8954408 -1.6847929 1.4474118 2.6542273 -3.096968 0.4156507 -0.5880684 -0.03498383 -4.30318 1.27863 0.7585659 1.801253 -1.4095931 -3.359327 -0.8571437 -0.35797793 -0.34652865 -0.9774136 1.4754074 1.6798228 2.6750176 -0.2893327 -1.0021715 1.0665909 1.4366562 0.5627751 -2.5111358 1.5088171 3.7948883 -1.4455751 0.68346345 -0.32828212 2.6718266 0.5937747 -2.4542785 -2.1702042 -3.2864687 -1.4080136 -0.9520224 -2.4212503 2.5777533 2.8893113 -3.2604775 -1.8085607 -2.3792233 0.22445656 2.6783173 1.0415457 -0.5028064 -0.54379624 1.4134672 1.573543 3.8501203 -0.65075785 -4.2928824 -0.26462016 1.392938 -4.3057027 4.8070745 3.6186726 0.13391559 2.4482286 2.6972852 0.28894126 -3.1337948 2.6210384 3.0754666 0.49491537 3.4198163 -0.4780112 4.7680845 1.9389911 0.8952856 -0.12574369 -1.2907901 2.6811492 3.6870193 -4.6815815 -0.14686859 4.550918 -1.289094 0.33457264 1.6730106 0.979865 -3.6363797 -2.3781126 1.3134582 1.1866254 2.6451957 3.0326412 3.3842885 -0.58235526 -3.5636039 3.0841382 -1.8643999 -1.8252898 1.119132 -2.5930276 2.8216813 1.6516099 -4.5313377 0.23198304 1.5287728 3.8181581 1.5882192 -0.7628851 -0.92611986 -1.3417921 4.200864 2.074624 2.578498 -1.9230512 0.46893257 0.58272445 -2.8858242 -0.9370831 0.33884478 -0.4239016 -0.54200524 -0.2195225 0.5193826 0.40224066 1.9306141 4.2436333 2.0437634 -0.73789865 -2.0724623 0.62624735 2.9223294 -0.14613123 -2.279955 -0.37052888 -4.62034 -1.5408903 2.3242915 3.0161831 1.5510807 1.587707 0.72195697 1.656528 3.411731 3.3083096 -0.4419223 -0.29576927 0.2500115 -1.4097205 0.15647982 -1.5542382 -0.13438562 -0.08948885 3.895098 0.76921797 -1.6112803 1.1624149 -2.363271 1.5389253 -1.9869313 -0.9773183 -0.21367282 0.15541092 -1.7158465 0.07082331 -0.13508394 2.274158 -0.9158794 -0.6016956 0.5615727 -0.7697863 2.511176 -3.1613567 -0.9366614 -1.5525807 0.60344136 0.5519094 -0.05176369 -1.8265833 2.4504986 -0.4179087 -1.1174029 1.706484 0.64497983 0.6267239 1.6791303 0.08004133 0.5220686 -0.56205237 -0.22641143 -0.14417946 0.6302644 -2.2004025 0.16133055 -0.5937474 0.9010329 -1.5496333 0.5581301 -1.8049468 1.0340949 -0.21432787 0.94850606 -0.31099635 1.1116639 -1.8519448 -0.54385954 1.7085452 3.0011632 -1.1079699 2.8322978 2.4230573 0.4665356 -3.4630206 0.29013667 0.89195776 -0.3083795 -1.1435194 -3.2625535 -0.42810327 1.424798 -1.7096959 1.2913549 -1.1443936 0.9907982 0.5313729 3.2787056 0.3404296 1.1157501 -0.99699783 0.57668096 -0.33192614 -1.8714062 2.009694 2.3198519 2.5029223	Hydroxypyruvaldehyde phosphate(2-) is dianion of hydroxypyruvaldehyde phosphate arising from deprotonation of both of the phosphate OH groups. It is a conjugate base of a hydroxypyruvaldehyde phosphate.
5353758	-1.1270207 -0.66981936 -1.0384109 -0.96539044 -0.6706662 -1.2121638 -0.7757462 -0.810467 -1.2555538 2.4048991 2.4833784 -1.8338642 2.3141499 -0.7383368 1.3911626 -0.9997709 0.71083784 -2.2838862 -4.5237284 2.8795745 -1.0490581 -1.599734 -2.4112546 -2.5532565 -1.9764194 -0.5274933 1.1236628 3.3930726 -2.9065397 -4.619805 -0.7428981 -0.78262544 -0.49753675 4.6153345 1.5931221 2.3654742 -2.0483549 2.836015 1.6603981 1.5046314 0.29900587 2.3882449 -1.3611419 1.8887964 -0.9781257 -1.8226092 1.9512718 -1.4675752 -0.78177273 2.5123515 3.2919648 -1.3241272 1.8266275 2.1019573 4.008628 0.060423955 0.26943576 1.275446 -0.99501497 -0.88505 0.9400899 -2.057819 2.1104631 4.089544 -2.7505167 1.6043398 0.48365682 0.019381274 -0.7794093 1.5321579 0.8462733 1.6359079 -5.055334 0.4849897 -1.9436358 -0.23725924 -4.568155 -1.4665902 1.0843382 2.9404323 -2.7881021 -0.26204848 -1.4664956 3.9115443 0.65520835 -2.098141 -0.38598433 0.50885946 1.9420584 1.1158397 -2.6261907 1.6988329 -0.20191142 4.3476033 0.035300594 0.055456005 2.0728886 -1.6676558 1.3398242 0.20853674 1.1077819 0.6507762 -0.76739603 -0.35710958 -0.4164122 -0.6785263 -0.37070894 -1.9390026 -0.54333454 3.9296412 -1.9096297 -0.88271016 -4.2067876 0.13327107 -0.8128336 -0.9914297 1.105757 2.0658224 0.16293415 1.2615057 0.36593953 -0.2486093 1.1608623 -1.2884318 2.2610812 -2.5805514 5.2319064 1.5259082 0.33751866 3.2125552 2.3037493 -0.11957696 -2.9441266 5.1826916 -0.7190352 -1.692103 -1.5211011 0.07586643 3.8908086 2.0325189 -1.6364586 -1.2153544 -1.063065 1.0960362 3.7633045 -3.5585608 -1.1751828 2.2031603 -3.0659966 0.5376711 -1.2783897 0.042985737 -1.4907365 1.6107984 1.6814526 -1.0432329 -0.32868758 1.1245723 3.0581477 -1.5208166 -5.1114373 -0.1578761 -2.8229196 -1.2212166 1.372551 -1.1413924 3.6447892 4.9326253 -3.2433264 -0.9142622 0.46986386 2.2595365 1.0509931 1.707387 -0.32704476 -1.1636784 4.865735 4.4826875 -2.311375 -3.4833646 1.2710204 0.19521268 0.49379775 1.0509973 0.81383854 0.7403878 -3.5134318 0.40925515 0.53992295 1.0275532 3.091475 1.001016 0.6543337 -1.3681073 -0.28620082 -0.1048627 0.7616701 0.31872377 2.1013317 -0.63544005 -1.9880128 -2.0591774 1.3167057 3.00517 -1.9797446 -0.8213505 1.0676554 1.1211512 1.9317403 0.99780107 -1.2653865 0.67081726 1.5064532 0.12965903 1.880647 3.5602746 -2.6524947 1.5571504 0.27132103 0.6268894 -0.0019146949 -0.03615544 -1.3285928 -0.09145788 -4.3048024 1.3471493 2.1479669 0.3299342 -1.2091169 1.737693 0.56226265 2.1233552 -2.643507 -1.8178144 0.5291242 2.4407299 -0.5650514 -0.9455824 -1.4601206 -0.22021346 2.908543 1.2087033 2.9121304 -2.1647663 -1.1324072 -1.1522131 2.3959804 -1.5616838 -1.3889036 1.6271348 0.3771912 1.2744273 1.7615333 0.121990666 -1.6402686 0.45948178 1.0986543 -2.1377342 0.459944 -0.1498006 1.2117109 -1.4049621 -3.5892174 -2.8370943 -0.953592 0.7602142 0.8415369 2.4718304 3.4168644 0.86121464 -0.46910068 -2.3451788 2.4682715 3.9827473 1.9179913 -4.383621 0.6607794 1.2541304 0.60325694 -0.59737056 -3.9839876 -1.2769389 -2.3840373 1.4233819 3.2014 -0.66831446 2.1795015 1.0531974 1.5606406 0.73149943 5.3005376 -0.51588714 1.975152 -2.075083 -0.70254225 -2.7227945 -0.81904376 2.2932277 2.4085312 0.7186096	Methomyl is a carbamate ester obtained by the formal condensation of methylcarbamic acid with the hydroxy group of 1-(methylsulfanyl)acetaldoxime. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, a nematicide, a xenobiotic, an environmental contaminant, an insecticide and an agrochemical. It is a carbamate ester and an aliphatic sulfide. It derives from a methylcarbamic acid and a 1-(methylsulfanyl)acetaldoxime.
10003607	8.117537 2.6528447 -0.21717313 -2.2780683 -7.6676364 -1.5686421 -3.7295897 -2.1886318 3.7105272 11.725521 11.56686 -7.8481307 -3.9093075 15.443697 4.251703 0.37395102 21.640942 -3.7750428 -11.178908 4.373472 -5.1996984 -13.5366745 -7.853567 0.5278076 -12.51219 2.915135 -0.060884863 21.110395 -0.5186124 -7.791622 3.4886606 5.3274226 -1.7384039 8.999725 14.320974 -0.9867901 0.73915076 5.3459597 -7.438634 -0.077588364 -8.189938 4.7138777 18.414282 -5.9072022 -2.8902757 -1.7218246 3.5816374 -1.9940379 -2.2778344 6.0502934 6.60157 -7.531086 6.8132005 -1.5167177 3.1751647 15.240847 -0.69640994 10.759949 -1.9149405 -1.5996951 11.640461 -11.275771 -2.011079 18.04315 -4.4283085 -6.369739 4.075735 4.8206806 4.054214 -5.7800465 -10.353932 1.7706198 -10.425056 -0.1925497 7.888367 -5.0225945 1.1223078 12.3430395 5.4085517 3.9106944 -3.7373776 -0.3894843 -0.6931664 10.431883 3.0056086 -7.852616 6.423754 -6.301037 14.16657 -3.9065795 6.8390713 -3.639431 -5.0025268 3.3547559 -0.7663047 8.460848 -0.79949254 7.1833034 -5.6215277 -3.032106 2.4203792 -12.53683 -6.32329 3.6102614 7.8228006 8.104705 -10.941094 -9.562392 -4.734905 13.341321 -11.966178 6.566405 4.758185 -3.4041708 8.427807 -7.9788136 -0.39019853 -2.6451066 6.663351 11.329682 2.4891953 6.2242727 -3.6660972 -3.3735163 10.381691 -15.05519 11.878957 3.3096998 -5.0045676 13.030806 0.7448584 0.8129417 -13.176617 2.9460485 9.763602 5.7247825 5.5718503 5.5360684 12.471373 8.424966 -11.424224 -0.9778243 2.9810667 6.179359 1.2466753 -9.755619 -9.983455 7.511901 -6.6370993 -0.33418065 -7.9101152 -4.1768026 -8.732819 6.128858 7.277473 -1.8499126 3.5614944 6.034041 11.070278 -5.517699 -4.614184 3.4364283 -9.090193 -5.1808352 -19.09892 2.0735934 13.034365 3.9693613 -7.3905134 -5.9678144 3.0124865 8.866751 -0.20183074 1.7111084 -3.8911045 -5.911886 -2.3010306 11.03012 -3.850916 4.164796 -4.864986 5.428503 -8.844674 0.7500089 6.7674236 -0.35837945 -5.476624 1.7852582 2.838786 2.4310825 9.278993 5.4193044 6.2221255 -9.6655655 9.220134 3.4904845 8.122382 -4.368944 2.8048182 5.490779 5.106434 4.6910357 6.754315 10.018224 4.107321 6.51097 6.464748 -0.7932688 3.119543 7.088549 1.8700241 -1.2032917 -9.8575945 -9.105485 3.1340904 3.2121289 0.88193375 -2.80171 2.1157084 4.9943533 8.6932745 -8.216653 -6.009574 -1.4166837 1.3127887 -13.155542 -4.526694 2.8575037 2.8085575 9.495605 -1.605048 0.7017494 5.563342 -2.8131678 1.5646715 4.883228 4.942819 0.32975847 -3.4772964 -13.744609 -6.7441583 1.8173786 -6.2634106 2.5479598 -8.824645 -0.759442 -1.8411353 8.729126 -5.4684505 -6.791211 1.6219965 3.9376807 -1.9813473 3.4320114 -0.9004753 12.174389 5.507256 -5.149883 2.7467718 1.8555535 -11.123532 6.13284 -7.500936 -0.82355684 -5.6491942 -7.47063 2.7818565 -2.0913756 7.581734 -3.3364873 -0.02567777 -3.6166136 -5.2750087 11.482492 10.578202 -2.6027887 -6.2612224 2.1386402 -4.4051676 -8.3235855 -14.982189 -4.70914 -2.0408766 -0.12585694 -1.990014 -8.254175 -17.478638 -1.5662324 13.985669 7.076397 6.280538 -2.5281568 19.08184 3.183696 -6.863671 -17.397415 1.38351 -1.0290812 3.186324 6.938141	Lupan-3beta,20-diol is a pentacyclic triterpenoid that is lupane in which the hydrogens at the 3beta and 20 positions are substituted by hydroxy groups. It is a pentacyclic triterpenoid, a secondary alcohol and a tertiary alcohol.
121232722	4.0209346 11.180064 5.7297726 -16.074608 3.8111765 -18.188942 -5.5259786 10.101771 -6.828847 7.539274 10.665924 -18.54711 -1.4334844 -2.0134704 -0.9063075 -8.754792 -1.7349102 6.5453644 -27.958076 3.5328133 -14.107206 -13.512929 -4.706186 -27.232159 -10.226152 16.378374 3.2120638 18.776857 -10.879798 -12.427766 4.0429444 -10.693991 -1.7150545 15.0488615 21.69333 11.961327 -12.03474 28.89322 -4.529756 13.691707 -8.344008 -17.84108 -2.4683316 -3.0008008 -20.341831 -0.71188146 -5.6831803 9.7848015 -1.8530554 22.466076 16.032331 6.73851 14.971499 10.205628 15.265919 -13.3816 2.1473193 3.0010738 0.4864111 -7.7843394 -2.7187455 -24.89949 4.2510815 26.455736 9.29964 0.96958995 1.3489151 -0.6302636 4.5023108 -8.337682 -0.657798 -0.9261912 -12.658968 12.402971 -4.484245 -0.8969135 -9.073367 16.203634 1.4760026 4.775724 -17.41617 -5.1090345 -0.37134683 15.614185 6.6560864 -2.6490123 10.730447 6.0776377 27.45359 -12.7022505 4.893665 11.084076 10.193525 -2.5395057 1.6433403 -2.281787 4.6428413 2.9480085 8.030836 14.226125 13.986178 9.189079 -14.79668 -1.8645214 -11.234312 11.193882 1.6461617 6.1749864 7.2297688 18.650507 -12.870283 11.137444 -14.310942 -4.7891874 8.757161 -6.21138 -6.7594523 10.915695 16.109533 22.659166 26.726727 9.333162 -18.077639 -0.8147448 10.797969 -36.45116 20.29238 25.04851 -3.9129214 14.265665 22.720064 -11.589717 -12.098778 13.9152565 21.35987 -4.9228406 10.299309 3.5523956 31.618706 2.471319 -16.313778 2.6112642 3.8278117 11.474046 29.623882 -32.57783 -13.216383 26.481855 -21.452868 2.8480883 9.477532 -0.06311247 -17.263325 8.803979 -10.152224 8.150145 17.105871 24.060282 35.485348 -3.5299423 -25.396542 5.522168 -13.48263 -16.16982 17.218054 2.5504124 22.989393 20.387497 -11.95493 13.348589 9.401459 23.018501 -0.916629 -0.38888174 -7.384338 -1.8058114 31.851389 15.874775 -26.607485 -28.291584 -1.8756751 4.32705 -13.874923 3.6982212 15.479597 8.07385 -2.3311021 -2.6974473 12.027828 18.266148 7.9444427 26.94552 -5.826301 -0.4572822 0.20565015 5.9514933 2.2560394 13.747249 11.734007 3.5410953 -10.716674 -1.8396252 9.361851 12.107331 5.6178374 -16.103346 0.12799877 -0.025113173 1.3114184 3.452593 -6.09472 -3.2501886 6.520464 -19.241463 -2.5120714 2.7729301 -13.510477 -3.0617874 18.141104 -10.302016 -7.521041 10.276626 -9.594621 12.334882 -36.296875 0.7914271 -14.938198 1.6380279 -11.001714 18.052422 -0.05202882 3.8591573 -9.403684 -8.18935 2.573872 -0.36026487 25.642906 0.8909302 -14.283879 -1.2095491 -4.4513154 -7.2885547 7.1985793 -6.8897605 11.6818905 9.736487 3.3639712 -9.478347 -9.309401 14.609974 12.725324 0.02463767 -3.7838829 7.7231164 5.9090333 -3.8186703 12.082548 -18.91922 -16.517897 -6.016355 0.87402993 -12.825898 -0.7853111 -8.111219 12.404849 -1.6993463 6.637747 -9.534789 19.32228 -7.341849 -9.681124 -8.13388 1.0651094 3.994094 8.85402 27.685549 -7.366011 -8.734581 17.666098 -5.682268 -10.01509 -1.7349447 -4.700967 -2.1503663 22.646235 5.4039607 -1.2891123 -2.6386385 18.076403 13.276761 17.955164 3.3879573 19.220665 -2.6630585 7.5353208 -19.570486 9.094821 -1.6208832 10.993893 10.731205	Beta-D-glucosyl-(1<->1')-N-hexacosanoyl-14-methylhexadecasphingosine is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-hexaacosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a hexacosanoic acid.
85479	-2.6435523 3.243947 -1.9118811 -1.5123509 1.3204007 -5.9870777 -2.6085362 2.1566417 -2.068706 0.1848422 2.7993534 -4.868947 1.8632987 4.3759665 2.6229084 -0.6885849 1.5531144 1.2872286 -8.546016 4.7302003 -3.973632 -3.4455948 -0.53535473 -4.511666 0.12250696 -0.2630447 -0.3880602 3.897738 -2.742056 -2.9505823 -1.4612803 -1.3059621 3.2814605 1.7773216 1.3836468 2.898639 0.7434368 2.4975135 0.031466156 2.4118683 -1.270526 0.5044587 -0.10769923 -2.5349634 -2.6314802 -1.0663836 3.7111197 -0.13881285 -1.0677127 3.968683 3.7076259 1.1219509 1.13691 2.2331252 -0.33272612 -1.1837238 -2.2380567 -3.1493294 -2.692207 -1.6791953 -2.864585 -1.3147355 1.7205267 2.2026823 -3.0394855 2.4599442 -0.70860016 1.356515 -0.84972084 2.260389 0.9054731 3.0227325 -1.8855392 -0.53087234 -1.98516 -0.8822354 -3.4661365 3.1772292 3.1030254 6.5419664 -0.026690423 -1.2984527 0.5134872 1.5578296 -0.6167865 -1.2401388 1.7742729 -0.44092172 3.9964166 -0.98040617 -0.8741308 -1.6773009 -1.0600834 1.4686463 0.2582349 1.5036969 -0.24160911 -0.017915532 -6.0088778 -0.4578862 -0.16261607 -1.4807013 -4.799105 -2.7942395 3.207547 -0.9909421 1.3595313 -2.6744115 -0.03648869 0.00058234856 -0.5637301 -4.3387074 -3.184068 -0.5699847 4.00477 -3.420634 4.4489408 1.0118872 2.1281326 5.33273 1.0414892 -0.12959528 -5.39842 -0.36108482 4.428328 -3.7951496 3.7416573 4.585119 -0.40711796 1.3310602 6.0051064 0.3328829 -5.596142 1.8601887 6.55219 2.2184012 -2.058275 -3.984198 4.664025 4.5989943 -2.3929405 -0.2130956 0.45869625 4.3339186 8.569043 -5.608919 -1.2324668 1.3900867 -5.2165985 2.4844735 5.1731925 -1.4835224 -9.872941 1.1737328 -1.5150825 1.2234313 5.4471707 1.1966587 1.1394877 -4.8467374 -2.0838687 1.2882873 -1.2077441 -4.5512 3.541611 -4.945554 7.6852546 2.6020393 -0.95020336 -2.0511265 -2.5683827 1.0647353 3.988654 -1.7361577 1.4833118 -1.9385185 4.9992933 1.3461707 -3.9279015 -3.0371969 6.736898 -2.436464 -4.8301806 -1.4422454 5.521789 -0.32111204 -4.706192 1.6163248 0.40238145 1.157782 6.6738234 1.3799014 0.88395834 -2.503385 -4.8968287 1.3205563 2.3264327 -0.521382 -0.83990395 -2.75169 -0.6210581 -7.0672293 2.236719 0.52864623 -0.21559353 0.21497309 1.5862032 -1.0173128 4.9172606 2.9448588 -0.54025286 5.270369 0.10273266 -0.15725632 4.216816 0.7117005 -3.3859618 2.2543533 0.5710882 -2.6855326 -0.14483696 -2.9562654 -3.4253247 0.021866828 -7.238804 -0.10401645 0.8908468 -1.7817633 0.20970722 -0.9563166 1.0475934 5.5089874 -0.0855356 -1.7096374 -1.2337992 -0.019913748 0.23203264 0.06669662 0.5266801 -0.9566557 1.3586107 -3.3042684 -2.2770169 -0.39088044 0.9027056 -3.1456702 0.5419273 -0.2376773 -1.7997997 2.9424498 2.37092 4.3169837 -0.20491672 0.94460773 -4.3652735 0.39575535 3.4673347 -6.70521 1.6561264 -2.231071 -0.69207364 -3.5773106 -3.4062552 1.203884 -3.5026724 -0.2228969 2.3698428 1.0062623 1.7036477 0.8563922 0.7253505 -0.51403856 0.5446704 7.1796637 6.8168974 -2.167696 3.0502253 2.1702592 -0.61804354 -2.4542034 -4.7405853 -5.212439 -3.797907 3.9977067 4.1424694 -4.863781 2.5718195 0.58264923 4.8230095 -0.9800862 3.747672 0.108234495 4.834129 -2.5182974 0.17545414 -2.1838703 1.286859 0.021741975 2.7309673 2.7323117	4-hydroxy-L-tryptophan is an optically active form of 4-hydroxytryptophan having L-configuration. It is a 4-hydroxytryptophan, a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid.
86289215	3.18511 10.769947 2.7814064 -8.369427 1.3102872 -10.748149 -2.9121754 7.3332353 -4.2369027 4.8203845 9.773128 -9.97067 1.892578 -1.9428737 -1.7322004 -4.57426 0.9220574 6.2488422 -16.363396 3.8990843 -7.6301556 -6.0734982 -2.0941253 -13.832511 -5.8830614 6.9784627 0.14131111 10.948401 -7.482245 -8.9777775 0.9597595 -5.3104973 -1.5387195 8.168203 12.173179 7.8496814 -4.4450464 15.869142 -1.1768808 6.690767 -3.8499117 -7.100741 -3.2553735 -6.185618 -14.026491 1.5910318 -1.0762272 4.5721893 -2.6585052 7.7206936 11.041076 4.371945 6.628017 6.7698507 7.7599106 -8.088853 0.7505982 -0.65518314 -2.3568695 -6.6618986 -1.6142303 -12.928305 4.9224315 17.1702 2.077674 2.582572 2.7598968 -1.1298528 6.5563016 -1.2367048 1.2392088 2.3843913 -9.090206 6.1310377 -3.5588088 1.4844143 -5.4607277 8.983051 2.6768003 4.956457 -8.575868 -2.8594403 0.022480458 8.237314 2.5811663 -1.4209745 5.4026012 6.1069126 15.452451 -7.766057 1.4849043 4.4090157 7.1263866 -0.57321715 -1.8406221 0.33569515 5.2066684 -1.6874249 5.8427534 6.3527775 8.945915 6.090541 -7.6824384 -2.8151693 -10.159907 2.6738257 1.6772684 0.70114803 3.880902 10.66719 -6.226387 1.8888845 -11.321267 -2.154592 3.1645117 0.23636061 -4.3097 4.6089783 8.458315 10.298013 13.537895 3.6075537 -10.465006 -0.78011215 6.675973 -18.68389 13.259727 16.352024 -0.75557107 9.5649605 13.709493 -5.0151815 -7.61965 7.748848 13.634816 -3.1159897 4.7264853 3.5623376 19.694683 2.8343947 -6.7936 0.33839828 0.42298505 6.7514043 17.268982 -19.914024 -5.6339803 16.640087 -12.268739 2.5426576 5.4959435 0.4403779 -12.509905 3.012188 -4.764674 6.1162663 10.053785 15.126729 19.196173 -3.5846481 -14.137632 2.42642 -8.582319 -8.4462385 8.736059 -2.5983722 13.116065 10.441053 -7.969892 7.768418 6.047364 11.100374 1.1815225 0.27281496 -3.897229 -1.683097 21.088947 7.5495744 -11.698395 -13.828044 1.2896955 0.18110698 -7.845739 1.5138369 10.030218 6.182057 -1.0567113 -0.52662754 7.197294 8.022605 5.0394645 17.073612 0.37121168 -3.3094091 -0.9174106 3.6382022 4.36355 6.516514 3.390842 0.64162207 -10.190466 -1.4088513 6.0756297 5.883606 4.3343945 -5.642011 1.6421424 -0.7304152 2.7216008 3.9633565 -3.5838368 -0.22611097 3.7875633 -8.669258 0.17012961 0.2511782 -6.7738576 -0.79078954 15.030315 -3.7183864 -5.8756633 6.956288 -7.239235 8.218751 -22.06517 1.2491021 -8.956119 1.8049922 -7.4062605 7.7904882 2.968759 6.2681355 -7.128681 -6.5817065 1.7453849 0.48699287 15.138161 -1.1761373 -7.527641 -2.3090923 -0.316639 -2.0068347 3.5066004 -4.0603113 5.471202 1.6256828 -0.41941267 -3.4869816 -3.917339 9.577746 8.818418 0.46263835 -1.3522556 1.4708138 2.372829 -2.2898717 8.153521 -12.337943 -6.490411 -2.7244034 1.8850018 -8.111721 -0.015160084 -4.6793623 8.607943 -1.0838916 4.1897163 -4.7265697 9.582352 -6.3445387 -5.8068643 -1.5849763 3.1617515 0.4617295 6.2006464 15.957041 -4.7460303 -8.548322 7.195461 -3.914547 -4.762165 -1.6232574 -4.838399 -1.7229152 11.848036 1.7097424 2.7741036 -3.6572075 8.649739 4.3808246 11.501804 -0.876618 9.073964 -3.7750092 4.732114 -9.176654 2.410121 0.93436366 5.756967 7.32438	2-oleoyl-sn-glycero-3-phosphoserine is a 2-acyl-sn-glycero-3-phosphoserine in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 2-oleoyl-sn-glycero-3-phosphoserine(1-).
122634553	0.28492996 10.797535 -5.2006364 -4.939232 2.613904 -12.627328 -15.188171 4.1739945 -6.28862 2.690544 9.169145 -9.146843 -0.6108548 14.499556 2.833132 0.53335696 9.9932995 0.7383968 -14.87655 13.457389 -13.860737 -3.1491392 -1.0923966 -14.967451 -1.5839202 -0.10814475 -0.050734222 12.107076 -1.5413884 -2.2223625 -0.18572555 3.9432774 7.7622485 7.974172 1.386785 6.338127 5.940274 3.8813772 -0.95113766 -3.3072548 -6.2808785 5.318936 4.616336 -7.4820433 1.1188158 -6.6014795 12.818401 -8.986163 -0.37400562 5.894811 11.235193 1.5038213 6.764886 4.4854827 -4.2633734 1.4029573 -2.660118 -7.3600497 -10.791374 0.18969193 0.8885694 1.2938272 -3.9749405 3.5143533 -2.6082404 3.6595345 -0.75498706 1.6146532 -1.1546243 4.018154 -0.38313952 7.015962 -0.9916142 -1.0824176 -3.6327298 -5.188367 -6.6767564 14.816424 18.521555 11.9600115 3.4781442 -9.56993 1.437645 1.940409 3.042188 -7.676841 1.5167342 -3.081935 21.09198 -7.74613 -5.6553473 -16.068716 -3.6137118 2.2800045 0.93741447 4.33052 -0.5954543 -5.9629025 -13.189363 3.349253 -1.2230023 -12.925381 -11.427006 -6.4967465 10.341785 4.0561213 -3.746013 -8.53221 -1.7982183 8.909891 -7.5907264 -4.7456994 -1.862016 -2.8601627 13.444484 -13.952748 2.8758242 4.3737035 4.564307 11.337633 5.916546 -4.9784174 -11.460306 -4.241533 18.011671 -13.507008 15.504218 11.733378 -2.7869434 4.5286927 10.871531 1.6480935 -20.719065 7.3036203 18.547379 9.776572 -1.9007199 -9.39169 3.1426377 11.86728 -4.823566 -2.175449 2.0395832 10.368059 15.028653 -14.038043 -6.12444 5.8965864 -11.070966 6.066238 12.922525 -8.517148 -17.316895 2.4103694 -3.365001 -2.3561087 12.35393 2.4974937 2.119908 -15.044757 -5.1257424 -4.8266397 -11.613406 -3.1230104 5.9353504 -8.512084 19.847015 3.6085958 -4.3992367 -5.228191 -5.067795 -5.733227 15.325483 -4.9432144 10.295248 -7.302097 6.03739 3.1566997 -8.368513 5.2869616 14.254511 2.3366284 -9.688119 -2.8328414 12.557438 -1.3942019 -11.618451 3.0998964 0.0096068755 2.6100779 18.150341 -3.3458045 1.4617115 -6.6041675 -10.770431 -5.1817665 6.599847 -1.4848144 -2.4302063 1.1060032 7.6050935 -13.528418 4.354845 3.0661886 2.1989768 8.295843 -3.2136896 -2.6161351 8.36603 7.4378753 -3.3170261 13.213392 2.9718487 4.2307577 16.225208 5.4582267 -3.9419112 -0.07442809 -7.4361267 -5.190168 10.560767 -15.730042 -16.33321 -7.793147 -11.419551 -1.3566446 10.958517 -5.1019454 4.432009 -3.5632553 0.0874561 16.74359 7.133521 -7.765275 -4.7715487 3.6892846 -2.971566 6.1928434 3.8185234 -1.6658415 2.4736001 -13.168369 -9.1929655 6.3390503 -4.004848 -6.3802567 11.235561 4.080297 -10.926083 3.7035747 5.5201716 12.719845 12.205069 -1.7599525 -12.177541 2.3752131 10.687757 -13.389265 5.376248 -12.751542 -9.426112 -3.0646346 -9.922219 8.699422 -19.75902 -5.9943576 -4.617923 -0.26311556 3.65659 6.99283 4.7967863 -0.36454213 0.4474915 15.012247 23.994143 -10.918441 2.811728 3.9006577 -0.34089112 -2.684791 -17.160185 -14.393373 -9.985427 13.702104 5.1239285 -9.178581 2.4487958 -5.7917027 9.986653 -1.9462752 1.7761091 -0.42062274 18.671877 -5.8154426 5.0597944 -13.592454 3.5439878 0.039785385 1.8794472 10.394565	3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3',4'-difluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxylic acid with the primary amino group of 4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-amine. It is an beta-catenin/BCL9 protein-protein interaction inhibitor. It has a role as a Wnt signalling inhibitor and an antineoplastic agent. It is a difluorobenzene, a member of monofluorobenzenes, a member of pyrrolidines, an aromatic ether, a secondary carboxamide and a diether. It is a conjugate base of a 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide(2+).
136273289	9.954147 29.27727 -3.2485545 0.7390643 6.6087666 -30.607769 -9.2042885 20.460928 17.553373 13.578001 13.338943 -21.830425 -2.7778215 27.725533 8.597985 -3.6532607 9.803878 -0.8607461 -46.38862 21.02105 -18.814474 -17.83808 -30.187296 -9.389261 -22.64136 1.6155361 -7.2398562 18.987816 -0.5524383 -17.947222 2.824322 6.667428 8.573517 14.18047 29.131752 0.6209381 3.87757 16.03858 3.7569444 -13.814685 -13.96564 9.309068 -2.7714086 -7.5000277 -17.116676 -0.990081 8.954762 -0.5685616 1.7289724 7.667261 20.534163 -12.823971 11.613965 12.463311 16.799799 -8.393068 -4.7327538 -7.9929576 -17.88835 -12.555681 4.568316 -6.6428375 8.39684 19.684887 -12.068793 -1.5653675 1.1480654 8.382984 4.899374 2.374251 -0.48877743 6.792725 -23.307175 4.9124312 -0.20021875 3.8014693 -22.992794 21.379541 9.366812 11.574104 -6.6389446 -13.911677 7.329978 12.189857 -6.4383082 -1.6221862 21.941154 3.1355386 18.193659 -19.146526 -7.063391 -6.325825 6.589416 -2.4731088 -10.871947 2.0185003 15.271391 -8.155533 2.5283718 -5.770256 6.909022 0.8160137 -22.620382 -1.6966732 13.435257 -2.539588 11.621087 -6.354552 3.1954844 22.836409 -15.713099 -2.1415186 -4.469946 -5.7309914 28.33512 -7.451767 -0.050181843 -0.610049 25.339052 13.570721 19.779362 -3.610389 -41.84235 -0.6752006 19.98042 -24.818953 38.912617 13.321704 -5.1329036 20.951853 11.314674 5.0702195 -28.246933 25.080439 42.206703 3.9209478 17.752546 -1.1234257 23.637627 27.14176 5.448762 -4.71156 5.207276 16.719862 32.395393 -10.069452 -11.508181 35.910934 -28.723654 5.8667674 24.212488 3.4462826 -39.403107 -3.3700333 -8.590956 8.031936 30.665735 24.048548 20.828386 -16.00683 -12.929321 -5.1699047 -36.793056 -4.1096554 3.521988 -20.750368 46.73032 13.282188 -12.819958 -6.6995134 7.2615724 -1.5576551 22.519657 -12.394255 5.246498 -5.10368 18.123322 3.806356 13.932479 12.799145 -4.4891386 -0.018987369 -1.6125442 -9.516756 21.632431 -6.8409367 0.025839927 -8.265997 1.4019568 -10.851137 25.521683 5.173869 -0.15486187 -5.3025904 -8.371943 12.281804 -3.196722 -12.0269165 -5.791474 -0.18576504 2.0193112 -13.802916 16.106102 17.739487 13.439118 9.831592 3.3872998 -16.109549 13.742005 17.331497 9.482036 11.368027 -2.5082235 16.3197 1.0910994 18.758461 6.9554825 14.150939 4.3064413 -7.1845284 -3.983364 -37.1843 -8.854112 5.5846786 -17.007797 -19.477167 -7.734881 -13.105398 9.42235 -10.722783 -0.7489117 14.658476 2.4703636 0.97567374 -4.4843373 4.1976256 20.886316 -2.1513443 -0.12375359 -9.009456 3.180723 -16.588104 -10.809734 0.3463565 9.325324 -5.4625287 3.931886 -10.761432 -1.6210467 -7.697747 13.651725 10.082325 9.644215 0.8776396 2.4336424 19.221107 -2.3991153 -33.01593 -9.466169 -6.2224855 -11.247607 -5.8949533 -8.376253 7.021965 -1.1507634 -9.02212 4.5328045 2.166245 2.3954525 2.7394037 1.5716555 13.21849 12.128663 -10.502091 31.055023 2.9201508 8.898882 -16.994307 -1.9265954 2.1671827 8.660751 -17.615065 -6.1683135 2.7994187 7.0537477 -25.296494 -4.2854314 -11.083566 6.0914164 -11.726075 3.3985734 -10.4605665 22.250347 -8.693446 3.174506 -16.662655 -6.2306333 5.7992225 -0.9379121 7.4589133	Poly[d(GAA)] is a single-stranded DNA polynucleotide consisting of a repeating sequence of one deoxyguanosine residue and two deoxycytosine residues, with all residues connected by 3'->5' phosphodiester linkages.
1000	-1.3850617 3.8194518 -0.66004467 -1.5883912 1.071834 -3.6470597 -4.474453 1.5373498 -3.5684144 1.2926085 2.502201 -2.6972926 -0.36413446 2.0175042 0.8777766 -0.06280589 -0.17834291 -0.3693927 -5.004676 2.002907 -2.6379597 -1.3915536 -0.80745375 -3.0007498 -0.29064026 0.3212724 -0.7560097 2.9706743 -0.51620674 -2.74467 -0.47194767 -1.822017 0.35976952 1.1337228 0.4302381 2.3216403 0.4558919 1.6741579 -1.1808095 0.64072967 -2.2524922 0.24830183 1.108243 -0.8583556 -2.4620402 -1.3563735 2.5223806 -0.46806446 -0.79480416 2.7315238 2.8112113 0.85164016 0.73363805 -0.118779525 -1.6598405 -0.6919342 0.5054169 -1.3570458 -1.7266467 -0.859287 -1.3039509 -0.52120113 1.9410846 1.879194 -0.08575544 1.2191155 -0.42669708 -0.37127873 -1.3778906 1.4915926 0.09030911 3.3806703 -1.528172 0.99819535 -1.3340276 0.015340615 -1.1859671 3.3432899 1.56945 4.061655 -0.31300047 -1.0028119 1.0770752 0.52529794 -1.0007994 -2.224425 2.118091 -0.95466673 4.9605446 0.22953466 -0.9073076 -3.7773862 -0.7252112 1.1884866 -0.13504148 1.2390994 -1.3807095 -0.19789562 -3.4325538 0.75324124 -0.15407023 -0.5939348 -2.1731772 -2.1896653 1.6736231 0.194656 -0.3003658 -0.8627853 0.88037145 0.19223216 -1.2228959 -3.7341228 -2.8047693 -0.6604589 3.3927312 -2.2595034 1.3945446 0.91297513 -0.1556237 2.1192484 -0.09936906 0.49102697 -3.7628558 -0.26672176 2.8293483 -2.9558103 1.6250335 3.1393774 -0.14353563 -0.31751496 3.1975548 0.20244542 -2.7766469 1.1619431 2.0659266 0.5087222 -2.8585522 -2.507975 0.8364613 0.67354923 -1.5905986 0.3243969 0.08960928 2.1478126 5.518442 -3.6811388 -0.59801304 1.59117 -3.5104132 1.5446379 4.5195665 -2.3716083 -5.2750077 1.7220613 -0.51936436 1.0612491 2.4398136 0.6398762 0.72843254 -3.7711556 -0.21116656 -0.64408314 -1.5139352 -2.4872088 1.9227021 -0.22788951 5.326247 1.4143536 -0.017045543 -1.2665792 -1.0955787 -0.4022289 2.5848835 -0.94186556 1.3556342 -2.086832 3.221126 -0.0057771355 -4.520839 -2.83891 3.213478 -0.3387118 -3.0624726 -0.58271796 2.6990662 1.9267027 -2.500237 0.63191515 0.021823674 0.5590176 3.4538693 0.09891896 -0.6066772 -2.1592193 -2.7817228 -0.1945336 1.8361809 1.1717244 -0.04458859 -0.5526146 -0.17545173 -4.010299 1.7911254 1.5758119 1.700848 -0.6556198 -0.100555405 -0.9530793 2.5973706 1.1290048 0.5073716 2.6015134 0.13938348 0.39081034 0.9592403 1.1305082 -2.185662 1.3899622 -0.06026142 -1.8158488 1.3971393 -3.0743778 -1.5645219 -0.7324457 -5.168983 -0.16673821 1.505153 -0.48394868 -0.6026366 0.19911996 0.995706 4.304625 0.6863822 -0.47694272 -0.2367279 -0.17345959 -0.32559428 0.32724455 -0.081656925 -1.0038635 -0.34062746 -1.1555084 -0.5633048 -0.043399647 1.0882281 -1.3430184 -0.16206452 -0.63929087 -2.4426112 1.7242202 1.2226913 3.3417704 1.4065812 0.12689407 -1.7425663 -0.2790939 1.8814387 -2.8559554 0.32317516 -1.4767759 -0.33688992 -0.9220251 -1.8055274 0.63487875 -0.9554546 -0.64055216 0.41589642 0.46998432 1.4458375 1.4412885 0.60503614 -0.68566746 -0.5432476 2.3518662 5.7267737 -0.7865118 0.96572584 1.058222 0.05323352 -0.075030476 -3.0476477 -4.4187 -2.1618605 2.7911844 3.0183356 -1.3415029 1.7861876 0.61141235 2.33343 -0.68319166 1.4537133 0.70806944 3.2958326 -2.2619824 0.5569043 -3.462528 0.07266912 0.38131207 0.21609169 2.1179602	Phenylethanolamine is the simplest member of the class of phenylethanolamines that is 2-aminoethanol bearing a phenyl substituent at the 1-position. The parent of the phenylethanolamine class. It has a role as a human metabolite. It is a conjugate base of a phenylethanolaminium.
71296146	-2.534021 4.359597 -2.5664568 -2.608453 -0.23042852 -7.9256907 -3.107705 1.6741135 2.0066202 1.1922872 6.1564226 -9.709347 -1.3661778 11.205205 5.8459644 -0.61842513 6.2586055 1.648176 -12.954496 3.9276564 -2.4066417 -9.577916 -0.077558726 -6.085713 1.0490671 1.805694 0.53350145 10.34448 -2.1045167 -4.3238196 -0.13334271 -1.6739734 3.5212038 5.2770333 3.5175633 3.1696942 -2.2223845 3.5560508 0.29347473 -3.2586882 -1.9630046 -0.53448445 -0.32851166 -8.010931 1.5103507 -2.374011 6.902344 -3.2706761 2.9226134 9.033295 5.922258 -0.4236587 4.760789 5.0660515 -0.62276727 3.7058856 -7.1291146 -2.6226525 -2.1360226 -2.3514626 -3.0925512 -2.9232168 -2.6405437 2.592247 -1.9183314 -2.9902523 3.483403 5.504587 -3.2219806 4.796648 4.805183 -1.2433931 -1.2742963 -0.29727423 -1.4447604 -6.978479 -8.53462 13.726591 10.278299 8.681162 -0.28537813 -5.2935405 -0.5352696 1.0745164 1.4945419 -0.4375026 0.35150635 -3.8687062 11.386217 -5.7473607 -0.93049115 -3.9762027 -1.4649584 -0.53215444 0.349518 1.785635 2.842171 1.9221408 -4.3829293 0.5332744 1.182304 -8.340204 -11.081481 -1.5250006 7.79486 1.2794981 -1.234305 -1.6323802 1.9278109 -0.34513438 -5.7058196 -2.0218012 -2.0642912 -1.3325486 8.82982 -4.470435 0.007860452 -2.3103008 4.175889 9.429437 7.136 0.7459712 -7.9627666 -3.2144659 8.842048 -8.43191 8.8878975 5.6098146 -6.080057 4.1890345 3.5853827 0.25941348 -9.704082 0.5267598 14.666218 7.042407 0.67893773 -2.4146192 6.9975643 11.302255 -6.188835 -2.0253758 -2.81327 5.266467 10.911675 -6.5576134 -4.8542676 2.2801213 -8.6752825 1.7214013 10.099207 -2.5192578 -16.998102 3.5240064 -3.1206107 2.5392349 10.200406 2.5284202 0.40526554 -8.452829 -5.246248 2.0127099 -3.4829538 -3.1037874 8.164927 -4.1658235 14.392831 5.1063237 -3.4464486 -5.2671375 -0.52490485 2.9799917 7.139735 -3.3847206 -0.74061704 -1.4875668 5.060082 3.3117912 -2.6917217 4.988001 1.2681872 -1.8065971 -10.399763 -4.910948 3.173599 -3.2648633 -4.8548164 4.8050356 1.3461 1.1613232 2.6339808 2.9406505 1.5908668 2.766531 -7.788798 -0.07127366 4.8072367 -2.4839027 -0.36892554 -0.22704545 1.6880677 -9.837858 3.3176527 5.551551 0.3090034 -0.61289227 -2.0410676 -4.063694 3.9660559 1.1002808 0.82631254 8.433094 0.47296667 -2.0329423 2.7953653 0.6482015 -0.59524333 3.1959057 -0.05837547 -4.418333 1.9430828 -7.854787 -4.505729 1.8257699 -7.373447 -4.0128856 4.250907 -3.6122332 2.448223 -5.6610274 6.024273 8.019871 4.106383 -2.4191399 -4.1653404 -0.62590677 0.51185995 0.4970244 -0.2222963 -5.316007 -1.3470118 -8.905367 -8.176036 0.418729 3.9452066 -3.0854602 3.8628504 -1.4768373 -1.9375324 -0.50109625 4.7865562 7.5728436 1.2159654 2.8840938 -0.86050117 -1.0293001 4.7489185 -7.9982643 -0.638358 -5.781206 -0.050958425 -9.293718 -5.763506 3.4533598 -5.5504293 1.0721961 3.89415 1.232907 2.7416415 3.4478612 2.3754737 -2.0868487 -0.24903478 10.824501 11.033499 1.8511709 4.315252 2.3013706 2.8941736 -1.9071889 -11.458101 -6.6517754 -4.583544 6.1387773 9.857168 -7.844151 0.4127726 -0.89123255 10.916816 3.3586495 -0.81029004 -0.49689567 10.038324 -1.3133423 2.8906994 -8.581619 5.9285808 -3.5457463 3.7380757 7.2700787	(2S-3S)-versiconal hemiacetal is an optically active form of versiconal hemiacetal having 2S,3S-configuration. It is a conjugate acid of a (2S-3S)-versiconal hemiacetal(1-).
23863215	3.0994658 8.068679 -0.97023314 -7.370442 -3.5957682 -4.224383 -8.425789 7.028453 -7.394 7.170971 9.056879 -7.0048866 0.5634418 6.9748316 2.207924 -4.811205 10.09352 2.1087294 -11.326566 4.7016296 -7.04076 -1.896405 -5.3562775 -10.755397 -5.326654 -0.21419871 1.6835212 15.612266 -5.9757333 -6.6809216 0.3933885 -0.76623356 2.5897336 9.53066 5.7101965 4.1310234 5.384845 5.940935 -1.5518969 0.32790565 -6.8434515 2.499167 6.241509 -6.675686 -5.7006483 -3.6915624 9.974624 -5.2866488 -3.9898582 6.0764537 11.224286 0.20900182 5.677013 1.2369657 -0.053320467 4.129824 -2.5556152 -4.260752 -6.27905 -1.4025759 4.7924447 -6.1310177 -1.8554913 9.682467 -0.8503243 2.3602204 0.95037836 0.060830116 3.236884 3.0679703 -2.8216276 5.110093 -5.7238197 3.86609 -0.51877195 -0.6640527 -6.068486 13.308715 7.510486 9.062777 -2.7076466 -4.571572 2.5907388 4.6866956 2.0210893 -5.456196 3.9756687 -2.02272 17.244837 -5.978511 -1.9345217 -8.136437 0.4417438 3.449712 -1.1701818 5.727277 0.75285745 -0.048687764 -4.780653 2.6717143 -0.7540631 -6.5728927 -7.1212997 -4.183214 2.523983 3.8692272 -2.7164853 -6.5695114 1.2063937 9.283106 -5.560957 -3.9809933 -8.2577095 -3.6886706 8.776929 -4.3393135 1.8196448 0.94354767 3.3537962 10.7604885 1.8145778 -0.29613507 -6.8582277 -1.542222 8.858317 -15.166667 11.748075 9.84192 1.7082194 8.848488 8.730629 -2.0703387 -14.26253 8.583793 11.408567 4.8601003 -1.0172852 -1.293191 8.301155 7.7243524 -6.258949 -0.68844116 1.143287 8.175545 14.626556 -14.649121 -6.7209945 9.581771 -10.194833 5.2409325 8.860613 -5.3673205 -14.3238945 3.7275534 -3.692018 0.5288857 4.942455 5.1472597 9.032301 -10.92292 -6.964506 -1.1124768 -10.330953 -6.578363 2.1857345 -4.144633 18.674976 10.988167 -7.7285967 -3.0589218 0.46888947 2.0016978 7.126755 -1.818919 2.4063737 -6.096743 6.7365103 5.4129615 -11.009982 -1.2808954 9.575215 -1.8209487 -9.689403 1.504662 6.0379395 1.3299562 -6.2412605 5.504468 -3.334076 3.130634 10.232776 1.7493936 2.4641943 -3.5878367 -3.8953679 -1.242111 5.195723 -0.60335803 1.3939345 3.2570655 0.80086315 -9.110686 3.645566 8.683959 0.7565586 2.3815672 0.60599595 -1.5746589 5.426499 8.406204 0.65064573 5.126299 1.8930498 -2.2467499 8.604439 2.8184187 -4.8120494 0.74025923 2.6374059 1.3986634 7.9590464 -11.141008 -10.172828 -4.43249 -14.372163 -1.4229264 4.538088 -1.2416251 0.74972713 0.26405042 1.4976403 8.728038 2.096878 -3.8414083 -1.2422948 2.8733783 1.3568335 1.5390525 -0.4014325 -4.9677625 1.0963427 -5.5869684 -6.975014 -1.4941002 -3.225803 -3.039943 5.298722 0.7176986 -9.258515 2.762065 7.627511 9.429177 8.974213 -0.7033007 -5.467346 2.945657 6.3071666 -9.495641 -1.2016331 -9.355287 -5.1435976 -2.2740927 -7.3433795 2.1740177 -5.7473636 -3.2946882 -3.3852139 -1.5267643 5.7426353 4.594523 0.26692653 -2.5199652 2.7048388 10.12425 16.847374 -4.908798 -3.1254067 2.2798994 -2.4921165 -2.4300606 -13.978958 -8.831145 -10.634347 5.9718213 7.5679655 -5.6537204 0.68081504 -4.673466 10.923133 2.598496 6.316067 1.1826688 14.496978 -3.1907592 3.2523232 -12.816204 3.9072204 1.9440938 0.8591501 8.600351	3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[oxo(1-piperidinyl)methyl]-5-phenyl-5H-oxazol-4-yl]propanoic acid tert-butyl ester is an organonitrogen compound, an organooxygen compound and a tert-butyl ester. It derives from an alpha-amino acid.
53262278	1.5867277 8.972908 3.3161902 -6.073984 1.378047 -13.453758 -3.843751 3.3724036 -0.7673846 4.690035 5.6987023 -9.604807 -2.9255092 2.5510902 1.2039281 -3.6991282 1.0372989 0.899151 -20.742947 5.125628 -6.9554973 -9.518667 -4.597043 -12.1657 -7.6109037 7.727974 1.3862388 9.549571 -4.168759 -7.2104416 2.4625325 -4.481583 0.01905027 8.428876 15.019406 5.149095 -6.084368 13.882136 -1.6932069 5.0196357 -6.5216556 -6.860743 -1.890516 -0.94748354 -9.372707 0.96405387 -2.4859064 5.533669 -1.5137954 14.068052 8.636539 2.6823752 8.334667 3.5521753 9.30195 -5.022915 -0.09258312 3.575081 -0.70223135 -5.242195 -0.7043095 -12.965933 2.3966196 13.048539 2.168415 0.16809595 2.1395693 0.900165 0.9603955 -6.352793 1.3121817 1.6042212 -7.5990977 5.798255 -1.8110471 -0.6692231 -7.7340817 10.679686 0.1824723 3.3529284 -9.273699 -3.7161388 -0.3152166 7.817872 3.669753 -1.8471886 6.794586 3.0072439 13.623943 -7.067774 1.7260932 2.7246742 4.3649845 -1.4383656 0.23686215 -1.5442575 3.6803732 2.1163657 2.9861596 4.8620753 9.324452 3.6157 -9.290274 -1.3851047 -1.6564986 5.467615 0.9143285 4.1951923 3.4443157 7.469853 -6.917149 4.935317 -5.6106153 -3.4780188 7.839477 -4.6047096 -5.397266 5.7514577 10.206994 11.425512 14.06061 4.3420115 -10.520131 -0.52948934 5.8994613 -20.703917 12.360318 13.241905 -6.127967 7.8488555 9.388261 -3.6838949 -7.043723 8.330276 15.417345 -1.5300168 5.298423 0.6486576 16.854078 4.572594 -8.278885 1.3532135 3.3830225 5.7268734 18.777643 -15.5922785 -7.840177 15.489231 -12.4093485 1.6661016 6.837843 0.70674896 -10.406074 4.7570386 -4.4859443 6.1858797 11.181722 13.25227 19.392681 -3.1287575 -14.396207 3.5398548 -6.563018 -7.088085 9.648873 0.3624815 17.159313 9.733574 -5.802226 5.7731514 5.089854 13.124831 1.7646899 -1.7483447 -3.8369908 0.5835474 17.405552 8.665968 -10.906852 -11.843457 -4.391496 2.1593862 -9.663112 0.2659868 7.6423407 2.6208563 0.48652264 -4.5760026 6.661466 6.670674 5.1959014 13.072799 -1.2173731 0.76763284 0.7426518 5.920689 1.9099194 5.5366483 5.4995904 1.2563834 -3.1719213 -0.49613446 5.229257 6.761106 5.4455943 -6.3122888 -1.6137955 -1.3137243 1.183237 2.5146968 -1.2955619 -1.3529025 0.822106 -8.815669 -2.6768274 3.2620306 -4.7124467 -0.70528066 9.5467415 -6.6794367 -4.0547104 3.6284192 -3.2667081 7.7531905 -16.930334 -1.8709412 -10.216422 0.16365358 -3.3143127 8.614693 0.72596586 3.1975408 -2.0522037 -2.8584526 0.68511355 -1.1203628 13.885099 -0.36367318 -10.186733 -3.9662232 -3.276973 -4.404852 2.9290776 -3.627176 7.779778 5.307449 -0.16410649 -5.7074986 -4.113265 6.6622686 6.380432 1.395422 -3.113815 5.725888 5.475578 0.5897802 5.606158 -11.943383 -9.131165 -1.0338031 -1.1277618 -6.860873 0.17069313 -3.8438544 6.346364 -1.5633118 6.644096 -2.7301078 10.293973 -3.6088636 -4.123133 -2.6694176 -0.77709496 1.0040473 8.055201 17.077148 -2.368775 -5.0486875 9.868956 -0.79645455 -3.310515 -1.9107018 -1.9138511 -0.45373824 12.967136 0.116128385 -2.399969 -2.3432965 10.857085 7.1155643 7.7147026 -0.17811269 13.025715 -2.550184 4.6100497 -11.12259 2.5024223 -0.95304704 5.968945 4.862461	D-glucosylsphingosine is a D-glucoside that is derived by formal reaction of the primary hydroxy group of sphingosine at the anomeric position of D-glucose. It derives from a sphingosine. It is a conjugate base of a D-glucosylsphingosine(1+).
7696741	2.0815678 1.5836936 -1.5680116 -0.23316301 -1.641912 1.6219597 -1.043903 -0.14447239 -1.1709237 0.9327507 1.6596249 -1.1874458 0.86614335 3.0243208 0.2467942 -0.37251744 1.992027 -0.023336947 -0.6051495 1.5737348 -1.3244902 0.26906258 -1.8880955 -0.29065996 -1.1148788 0.5323385 -0.5685023 2.5300426 0.32230672 -0.8238779 0.29398534 0.20540674 0.8425205 1.9184424 2.3365343 -0.41391447 0.4267097 0.07412645 0.589548 -0.28691563 -1.4204736 0.045878105 1.9299695 -0.80554914 -0.008529812 0.123623416 1.563987 -1.3079565 -1.1638997 0.42504948 1.1403978 -1.1131204 -0.14929907 0.528987 0.31933865 1.3793387 0.14010516 0.17859736 -1.1204948 0.30700558 0.69181883 -0.551118 -0.76072854 0.83480406 -0.27523014 0.7466562 -0.7467974 1.3347926 -0.06541817 -0.8228897 -0.032749087 1.139652 -0.5663095 -2.317547 0.6343648 -0.44352123 -0.07207575 2.194956 2.037802 1.4506979 -0.70139563 -0.87628335 -0.011403054 2.2979152 0.6698148 -1.3791921 0.06756689 -1.5271319 3.1779077 -1.63068 -0.17177701 -0.795173 -0.85263515 0.24616788 -0.930192 2.3275754 -0.49068668 -0.25493395 -0.9783037 0.023483545 0.8547714 -3.529481 -1.5659825 -0.31242925 1.3422588 -0.053300425 -0.55458677 -1.0144918 -0.9045477 1.3573502 -0.50178695 0.5437618 0.3621534 -0.30373558 1.1457891 -0.94040394 0.60624284 -0.9461478 0.8339792 1.6872028 -0.1592511 0.28698027 -0.81083417 -0.53717107 1.1573055 -1.9753119 2.2648535 -0.112303 0.53995377 1.8133934 1.0027868 0.3625195 -3.0839899 0.64429015 1.6333176 0.33514047 1.3448312 0.46615747 1.4910964 1.599405 -0.673358 0.011722326 -0.0773091 1.3822378 -0.26316506 -0.2666137 -1.6246487 2.0172956 -0.32239306 0.827137 -1.4645611 -0.24417245 -2.2515259 0.03763114 -0.3084906 -1.358484 1.0930833 0.66190314 -0.07180389 -1.2261629 -0.14228982 0.057919476 -2.3222947 -0.5777289 -1.0393704 -1.6039159 1.2148503 1.3196478 0.2805691 0.070085645 -1.578722 -0.38787016 0.3977511 -0.07674564 -0.32639825 -0.42283618 -1.1347733 0.8661508 0.040734146 0.49926698 1.0402977 0.37818453 -0.6443559 -0.13429767 0.9005544 -0.7497933 -1.1568491 0.93142945 -0.4495482 0.5249987 1.9320047 1.6939223 1.0569222 -1.0835884 -0.9685297 -0.13001925 0.33778402 -1.2705917 0.46877167 0.3696619 1.5020132 -0.18419886 1.2901893 1.2247368 0.20473954 1.1260852 0.17873436 -0.55867875 -0.18054762 1.9395608 0.19658417 0.9367914 0.53422755 0.54538584 2.0703042 -0.16072993 0.06901124 -0.600605 -0.41285434 1.1476043 2.1098778 -1.9409319 -0.64995915 -0.7822046 -1.1597475 -0.8657081 0.7191757 -1.6333215 -0.01801698 -0.3925027 -0.6505891 0.4746924 1.4235888 -0.54260015 0.9423911 0.6850928 -0.4035113 0.6235373 0.7950279 -0.58553535 -0.25225672 -2.0024242 -1.7072494 0.4944001 -2.4371994 -0.55776954 1.4878498 0.9437139 -1.2188857 -0.31388658 0.26401633 1.1349058 2.2629287 0.79395014 -0.31352568 1.1645184 0.9877501 -1.0631924 0.5149001 -1.8284398 -1.835067 0.8488731 -1.5591202 0.2984417 -2.5887158 -0.7786995 -0.16021681 -0.5960132 1.337363 1.579655 -0.2535623 0.50058645 0.17877036 1.6466172 1.1411794 -2.987574 0.11981179 0.5071409 -1.204559 -1.7584919 -2.002317 -1.6399238 -1.7179056 1.0475065 0.9797128 -2.1366174 -1.4074427 -0.027963936 0.7582193 0.47711697 0.250444 -0.3494708 0.97924984 -0.5837974 -0.10597472 -1.5680122 0.37804186 0.10733262 -1.1185942 0.4393297	2-methyl-1-pyrrolinium is an iminium ion obtained by protonation of the imino group of 2-methyl-1-pyrroline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 2-methyl-1-pyrroline.
135926587	-1.1628778 9.170761 -2.2027538 6.264787 -0.040334508 -9.214403 0.190406 4.5754604 4.131483 3.4517975 3.9807167 -8.347226 -0.9950577 8.336382 -1.8550252 -4.310022 -1.4849166 1.7333171 -13.856106 6.5416822 -9.383851 -5.2707205 -9.444738 -2.1927881 -7.3134108 2.6402094 -3.1116204 -1.153623 -0.9047632 -5.4397106 -1.2475599 -3.03031 4.6772246 9.857212 9.880401 3.558874 -1.0219637 2.739572 -0.0032547116 -3.0071626 1.2048277 2.139507 -8.788332 -4.6038465 -5.882317 1.5051564 1.5562754 3.965634 -1.7513536 0.44390798 8.442782 -5.0849934 4.006141 7.2240186 6.2477436 -4.6912436 0.52056056 -3.911212 -6.964597 -2.2902102 3.741139 2.0291984 2.2067025 4.006203 -3.092942 1.0953712 3.0981686 9.331136 -0.2732618 -2.93036 2.0236073 3.7853394 -13.059257 -4.6399884 0.93417114 -2.9052186 -9.426085 5.9501767 7.763038 4.9868493 1.4034481 -9.867488 0.076451905 5.959634 -1.8561506 0.8524011 10.215845 5.4711914 3.343248 -3.2037063 -2.0232668 -0.40106064 2.8067186 0.46843043 -8.764066 6.312935 9.500955 -3.8320189 2.6881065 -1.2314758 3.4322634 -0.15013023 -10.574279 -0.054700755 5.55806 -3.0817482 7.5907807 0.7323172 1.6702789 8.39627 -6.009234 -3.6943402 -5.3696404 -3.3105807 10.933352 1.6008239 2.002361 -6.225041 7.249418 5.4674387 10.14951 -4.314967 -18.073906 -4.220174 8.557893 -7.686468 15.500702 2.6639218 1.1636796 12.707926 6.271106 -2.6066492 -10.806513 6.575677 17.227768 -0.44441622 10.587133 -0.35903078 9.951558 9.741727 0.8371469 -5.0428967 2.9328434 8.497194 12.355115 0.9849433 -2.771765 12.388747 -7.037396 0.63990015 5.7161846 2.6498826 -22.937988 -2.8829238 -1.2986915 -1.6150396 16.285881 4.798514 6.703997 -7.8785863 -1.448179 1.3872415 -15.470962 -1.3895892 6.97154 -6.8033295 11.823446 7.230653 -7.404537 -3.4723716 1.4889537 1.6199231 6.8853855 -7.5585265 2.265138 -2.516953 10.999002 5.238761 8.727265 6.1072884 -4.3424563 0.106417485 -1.2324758 -6.3136363 7.210852 -9.703638 -1.4480804 1.2450838 8.5909195 -5.8534565 9.975382 8.686311 0.36319262 -0.5627466 -7.231334 5.8803225 5.2558875 -2.1767614 -4.1199403 -1.3089265 -3.0108128 -8.79078 8.21854 11.008786 4.6628866 4.237591 2.5615044 -7.4146113 5.281938 4.244719 1.6650293 8.1810665 4.0297356 4.3409667 6.4369955 4.09536 3.664115 3.9160752 1.594871 -1.8143691 -1.7000151 -16.881948 -3.1288989 1.7209582 -11.470986 -10.065373 -1.289338 -8.312208 1.0177639 -4.4171133 -3.1392138 6.883231 0.3580204 -0.28376913 1.8842853 -0.44634044 9.554695 -3.8163772 2.4292731 -2.0448458 5.25686 -7.096109 -3.1599188 -3.4774806 2.4286482 -4.7162504 3.822096 -2.1587002 1.9252454 0.44465235 9.12457 2.8901293 0.12389122 7.367999 2.0152645 7.193546 2.2115982 -12.053081 -2.729488 -1.6306902 -1.3854078 -4.2679896 -6.441093 1.2047509 -2.7722366 -1.3508914 3.1466615 1.4130543 5.2766423 1.3825482 1.6478044 6.10356 5.5005784 -2.6274848 6.365869 2.4286404 7.888585 -2.8485727 2.0848706 -1.5695422 1.2934635 -7.541409 -6.02625 1.3334752 8.959849 -7.7935247 -3.1741214 -0.71657467 4.359217 -2.3065429 2.8055756 -5.172576 9.967604 -5.4480605 1.5952307 -5.288075 -2.2484655 1.5946866 1.5989293 2.9978077	MoO2-molybdopterin cofactor(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of MoO2-molybdopterin cofactor. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. It is a conjugate base of a MoO2-molybdopterin cofactor.
91972226	9.79154 10.95086 4.0245767 -21.714767 10.058441 -12.102135 -9.054068 20.9911 -19.375402 11.8327875 14.933588 -34.900265 0.07478061 -9.828908 -8.639598 -10.012842 -8.387882 19.634878 -28.916883 -4.214616 -20.135511 -13.844664 -3.0682127 -46.555164 -8.742145 35.82822 1.2299728 30.66881 -18.363468 -17.05559 6.2764025 -16.247 -3.1651156 18.789577 22.51425 15.660486 -24.488836 49.44373 -12.062324 23.754381 -11.0454235 -33.956745 0.34811795 -4.142461 -33.104324 -2.2013912 -11.070055 10.787292 -1.1957618 23.136263 20.58634 10.692064 18.94491 17.549276 17.246082 -24.926634 5.69475 -2.1651797 2.6415803 -9.23676 -7.234113 -38.232098 2.5954678 45.404076 24.727493 -3.2805274 -4.291178 -2.741435 9.904096 -10.99725 -3.4203157 -8.06961 -13.681565 20.498411 -3.0334327 -1.2597404 -0.97394377 20.335249 4.4552135 3.2144094 -24.639133 -6.8689017 2.8856552 24.891502 7.348046 -2.8387358 15.100584 8.252733 42.52651 -22.688753 12.460921 25.205992 21.037079 -8.179778 1.369406 -2.4964733 0.6183314 -1.0392132 17.480297 26.670649 18.525412 17.580608 -19.61744 -1.1431215 -25.674929 20.662758 4.3645186 7.1510067 12.6087265 35.756477 -15.304082 20.561913 -25.289427 -4.6272097 8.816698 -6.397625 -1.384045 13.228145 22.696281 34.70442 38.672947 17.403288 -29.172955 -1.7928313 11.9745455 -49.783813 24.316525 36.00355 3.7585185 19.863499 40.76304 -25.70737 -14.03829 14.188858 23.76247 -9.183852 22.397268 13.024226 44.579906 -5.3284354 -25.527082 4.1796155 3.4745557 18.028652 35.95915 -46.25954 -18.223686 37.669994 -26.19405 5.9425755 10.200391 -0.24778403 -22.389002 7.2804112 -19.248283 12.8562155 23.453262 34.62645 49.17249 0.046185907 -34.127304 7.4212923 -22.171783 -27.16075 23.658083 5.714041 19.43767 33.366585 -14.379591 25.370714 11.084473 29.032309 -6.3242803 2.074223 -10.43425 -3.7950587 42.92431 20.022617 -44.994545 -46.253685 3.6790133 6.1405954 -15.998972 4.1956115 27.38249 14.974196 -4.042526 -0.38273376 22.379944 33.37797 6.8802624 43.218826 -12.412924 -2.2986276 -3.5300677 7.7394705 -1.6314607 25.688986 19.982227 6.292586 -23.827547 -3.5248463 12.710841 11.6681185 8.218204 -30.77479 2.4488654 1.7330154 -2.0152357 1.3589687 -11.74935 -4.8594823 19.355433 -33.684788 1.2506994 -4.475173 -26.430935 -7.2861414 27.29464 -16.338314 -10.181254 15.246823 -18.275742 16.109718 -62.262314 4.572463 -20.453314 -0.8468216 -24.172842 28.727448 -1.209353 4.106685 -20.44462 -12.252799 0.32929146 1.1403067 39.06236 3.7323 -12.927413 5.4476194 -6.431971 -15.100656 9.414671 -6.0214553 11.275309 12.405604 9.793447 -9.887326 -12.772088 23.599453 21.60639 -3.635416 -7.2148166 13.311841 4.16517 -7.642761 20.31781 -30.319155 -28.045527 -14.182134 3.092516 -20.398563 -2.203538 -14.514716 16.505426 -0.68346024 1.3463252 -28.42162 27.797958 -11.104432 -21.16345 -15.0632105 0.6807629 5.3862233 3.6934676 35.64136 -15.832312 -19.279808 23.192583 -18.005535 -18.714657 -9.440821 -10.583373 -10.169741 30.277319 8.862137 2.7115219 -2.225266 24.677147 20.792145 24.538626 4.8682117 22.47245 0.12679356 10.286092 -27.424929 22.93357 -5.278691 15.568232 20.991774	(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid is a C78 mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate.
57339259	3.2285397 1.9614012 3.4539328 -4.796172 -2.8739858 -4.7364583 0.4725638 3.8998046 -0.9177413 5.545427 5.499115 -3.0902936 -0.53421795 -3.829781 -3.1226685 -9.112193 -1.2257752 -0.961287 -4.129441 3.8045325 -7.2777815 -5.214112 -7.995864 -6.329605 -0.21693194 6.225509 1.9934801 3.9414768 -0.9675735 -7.997095 -4.0180254 -10.780181 -1.0144831 5.1317406 5.333279 2.182229 0.6015732 11.944613 -2.0378842 10.367647 -7.686209 -7.1535425 -0.2460494 -0.32606852 -3.7814567 5.146831 2.3957937 -2.9531844 -4.744738 0.58552635 8.608849 -2.0862346 8.493117 6.4437523 6.90327 0.19161934 2.823634 -1.485629 -5.310031 0.82439667 4.9539323 -1.9104046 -0.7002756 2.352001 0.44661415 1.8916224 2.661959 -0.488001 1.1824553 -0.4815664 3.3961139 -0.2230856 -8.438917 -2.93028 -5.6026073 -1.8577896 -1.0589061 -2.713003 2.9359126 4.4600596 -1.5606024 -7.248619 -3.89509 1.30707 -0.5333328 -3.9839387 -0.9980971 9.27652 -1.7546784 3.6696525 -3.6910071 4.841927 -1.2171131 0.33989927 -5.9608474 4.3557043 1.8515668 -0.33108407 1.777924 -1.0517076 6.7680225 -3.3088763 -6.206105 -2.2580106 -8.550191 -1.1815538 0.0900841 -2.1714082 0.89545125 4.0868006 -3.512019 -0.016393706 -4.342865 0.03781216 4.7913814 2.1076968 4.29398 -2.973413 -0.92569155 2.997681 10.532982 -4.6082363 -3.7767222 -1.5420927 -1.3687043 -7.0829554 7.117308 2.6080306 0.12716562 2.3310478 6.2033744 -4.861219 -4.6429563 2.4815903 3.5953774 2.426385 6.682478 0.06821142 12.254527 -1.4706221 -3.330121 -1.5440422 -0.030353367 3.0686126 5.1171846 -4.0997057 0.8875218 6.6313972 2.4875626e-05 2.095865 2.1128604 0.061001208 -9.5329 -4.6440463 -1.0137202 0.4481396 9.256254 1.0460389 4.9708357 2.4949312 -9.120165 1.9712805 -4.56541 -4.464739 4.1021824 -7.628249 4.9662957 6.2155566 -7.0827236 4.9376636 2.0566804 1.9199417 2.5528476 1.8345512 1.3531231 -1.7882632 5.8819084 6.2148557 -0.60424876 -7.367464 4.758193 1.1368853 -2.600255 -0.22353582 -1.1730672 -3.9275088 -5.7586045 5.94638 4.6089706 4.239217 6.39722 9.610058 -3.4149106 6.673523 -7.0239964 3.6368546 4.0435014 2.5105736 1.4069359 -0.38438356 -8.163281 -4.0349336 4.6214857 9.959558 -2.3865447 -3.860116 3.44235 4.134967 1.388185 5.6552343 -4.198487 0.30290645 2.0387695 -3.9792805 3.8898299 -3.11959 -6.7418795 -3.9618053 2.6529682 2.2436407 2.0585334 -1.3878077 -4.1713924 7.2971206 -9.369264 -4.938953 0.47717577 -0.28591633 -1.7075943 -1.1337934 1.8931669 1.972661 -3.5402656 0.14047778 4.386688 -0.027597753 8.468035 -4.135666 -2.2080297 4.1145267 8.040928 -0.77479947 -4.035375 -2.9149075 3.9304514 -4.1705155 1.3909272 5.818829 -5.3780184 -0.77782506 9.665994 4.722207 0.9545598 5.2944303 -0.3856175 -1.5483055 6.286059 -5.7604933 1.7120941 -3.2614303 7.1838703 -3.4100096 2.7339213 -3.9701927 0.84022045 2.9599755 -0.48015347 -0.30833018 8.864894 -1.4282967 0.21962178 1.1431323 12.45269 9.253742 7.053111 -1.6658572 4.8351445 -1.0093145 -6.789773 -3.23718 -3.3794792 -4.2610917 -6.366131 -4.9797516 8.44879 -2.9972687 2.0206873 -0.9731323 2.6650739 -1.6741767 13.30313 -1.0334604 7.322 -7.5791807 -0.1191998 -8.905571 -2.7982938 3.790757 12.1359625 1.4768159	EDTA disodium salt dihydrate is a hydrate that is the dihydrate form of EDTA disodium salt. It has a role as a chelator and an anticoagulant. It contains an EDTA disodium salt (anhydrous).
5281335	7.272321 4.925365 -0.09338808 -3.4528518 -7.025733 -5.1793666 -4.2784715 -2.105497 5.830614 10.577173 11.600819 -10.107069 -5.196703 15.672894 5.869907 0.9473646 19.540548 -4.8097854 -11.256495 7.2121778 -3.6829953 -18.364775 -10.662225 1.9574703 -10.842644 4.5375724 -0.30602673 17.719082 -0.059316956 -10.729728 3.415161 2.2877076 -2.615315 8.946056 14.708214 -0.27540213 -2.362454 7.5712786 -7.1813016 0.17342633 -9.919181 7.590815 21.382164 -4.8211994 -3.8096201 -1.0963807 0.95230657 -0.21057601 -4.0482826 5.611587 8.881729 -9.190458 6.763042 0.7834692 3.38817 14.310401 -0.25413758 13.117681 -1.6010798 -1.5193032 12.23282 -10.684483 -4.644916 19.095213 -7.8739233 -6.1507807 3.8105972 5.360643 1.499944 -5.7942543 -8.350116 0.62506616 -12.3295355 -2.4048343 6.721307 -6.161572 0.046902716 13.43025 4.95401 6.574781 -4.496858 -2.720922 -2.328306 10.952489 4.563631 -7.012764 3.5124931 -7.035639 12.656388 -2.4032402 6.509836 -2.136807 -5.618137 4.050027 -0.16922487 7.7703037 1.0393043 5.641123 -10.278765 -5.394319 2.657428 -14.195214 -7.535326 2.5571394 7.1736116 8.83675 -10.127485 -12.498399 -4.574913 12.178346 -11.604602 8.91863 5.149223 -1.6155177 10.260609 -7.803319 0.19448593 -2.5641437 8.312998 12.026335 4.6782813 6.274264 -4.7934413 -2.7883708 13.437828 -15.097563 11.332769 4.1544476 -5.82775 10.64066 -0.051618718 3.0661168 -14.040853 3.3029852 13.33256 7.0561347 3.9365506 2.8328319 15.163794 10.684588 -9.309966 0.7400893 2.5392504 5.439555 4.167643 -11.282923 -11.044326 6.6652613 -5.257839 -0.2541446 -7.5626426 -3.090591 -9.128485 4.1289554 8.836821 -0.9913702 6.861999 7.106677 11.650505 -5.8914123 -6.244684 2.4359686 -7.1407347 -3.1003602 -16.992397 1.3089387 14.555901 3.3965166 -10.054585 -6.0271425 4.4975023 9.121124 1.133817 1.2455205 -3.786674 -3.8376296 -0.9027995 10.135656 -3.0109792 2.7444983 -7.393579 5.296152 -10.973167 -0.13534003 7.6340785 0.89823604 -9.891266 2.5735807 3.4293149 1.6527598 11.75389 6.3759804 6.1380873 -9.240045 7.288769 1.2119877 10.427108 -2.3209445 3.141036 3.8854842 3.7265995 4.95583 6.8485 12.451398 4.4562974 5.2039943 9.543484 -1.2976103 5.1830688 8.626162 1.5177947 -0.40396577 -11.193355 -9.530278 4.925542 2.0180407 -0.3789137 -2.9895651 2.824219 3.7028444 7.4441175 -6.7535934 -7.7121587 -0.2867316 0.20672889 -13.44747 -4.373561 5.266655 2.7375038 10.5380745 -1.1339194 2.909874 4.336364 -6.0702915 2.5403848 4.371811 5.1705995 -0.3703767 -5.677551 -15.59471 -6.8530364 1.8670876 -7.7881947 3.593931 -8.483292 -3.6686091 -1.5749412 8.793569 -5.983834 -8.221267 1.4945663 2.3824255 -5.0619617 1.549928 1.6939421 13.065273 6.544631 -5.8061347 3.5256023 -0.2175689 -12.418699 1.9173352 -7.768355 -0.08678946 -4.5241685 -7.811535 5.287519 -0.5293831 7.4198217 -6.0362654 1.7462686 -0.63898975 -4.9763007 15.047596 9.442189 -0.107953 -4.233357 3.3048306 -3.3139272 -7.3024464 -14.119821 -3.1980877 0.78350306 0.31866217 -1.094382 -7.397646 -15.556922 0.7622463 12.775603 5.8197303 9.220747 -4.2016096 19.536425 6.3286095 -7.1218452 -18.307823 1.6017231 -5.217985 4.7534842 9.381523	Cochalic acid is a pentacyclic triterpenoid that is oleanane which has been substituted by hydroxy groups at the 3beta and 16beta positions, dehydrogenated to introduce a double bond at the 12-13 position, and in which the methyl substituent at position 17 has undergone oxidation to give the corresponding carboxylic acid. Found in the cactus Myrtillocactus cochal. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid, a secondary alcohol and a hydroxy carboxylic acid. It is a conjugate acid of a cochalate. It derives from a hydride of an oleanane.
86289702	1.969867 3.9852786 1.242809 -6.739445 -0.40452474 -9.7840805 -2.234448 4.358137 -1.1157076 4.2429104 5.0671763 -8.15381 -1.4837418 2.0505013 0.32057923 -1.3649628 1.8644431 1.5973063 -16.350782 4.0846515 -6.8536005 -8.854695 -2.9322066 -12.568011 -6.208719 6.732497 1.4340696 12.893752 -3.8159337 -5.8382773 1.9843009 -4.0999827 -0.24053766 7.884593 13.776285 5.407933 -5.145612 13.177462 -3.1094315 4.9285007 -5.1100035 -5.488154 -0.7089905 -1.9236995 -8.083479 -0.7231292 -1.5985155 2.7845805 -0.13975123 10.4879 7.7429423 0.5410083 6.9785814 3.201843 7.412526 -4.9804835 -0.19466485 3.8019938 -0.0052495375 -2.9398832 -0.6844531 -9.613463 1.0178322 13.552585 1.3854659 -0.1610045 1.508359 2.3571076 3.7018502 -6.877094 0.58012533 1.533809 -8.759579 5.944491 -1.7762219 -1.8306189 -7.710591 9.718284 2.7079608 4.6182833 -10.550901 -3.0093534 -0.69610304 7.6569014 3.7623868 -3.6981542 2.441968 1.4974741 12.663272 -6.256876 0.5474207 3.6805053 5.339537 -0.036235787 -1.3811641 -1.5752904 1.6473889 -0.51440763 3.199397 3.7734478 7.2878737 1.7145648 -7.462184 -1.8703836 -2.449893 6.369351 -1.5924563 0.26552644 2.2047005 8.715577 -6.4881487 4.034849 -5.7906494 -2.3766909 6.0703807 -4.8436418 -2.9051476 6.462284 8.055096 10.095593 11.602515 3.4325025 -6.3903303 -1.523083 4.709685 -18.871836 11.540572 11.411824 -6.5456915 6.0400376 8.296995 -5.4159284 -9.681286 7.972469 11.680947 -1.1211874 5.2399673 1.8833342 15.05677 5.0284796 -7.17245 1.0326542 0.2644013 5.07339 13.593447 -14.572018 -7.8836784 13.952584 -10.556008 0.8787489 3.7926555 0.71281284 -9.049388 3.827059 -3.189937 4.006813 9.334875 10.662942 16.489883 -3.79174 -13.968992 2.4421868 -6.074109 -6.1689205 5.098151 0.111033276 12.396226 12.336871 -6.778378 4.253363 4.5297666 11.107958 0.1573204 1.2423579 -3.1258006 -1.4149629 14.41884 7.422776 -10.872507 -9.768494 -0.5304142 0.52876556 -7.879787 1.3396438 6.652437 3.0516374 -2.5103095 -2.5831892 4.2939076 7.1544943 5.183389 12.225011 -0.51807266 -0.9232071 0.89535105 4.2107205 2.9712863 5.007815 6.0638127 3.1809347 -4.3075867 1.219146 5.0627704 6.8835254 3.2051415 -6.217329 0.7979686 -1.800902 0.58730394 1.2248325 -1.7275813 -1.3965046 0.3095643 -8.739586 -0.4155874 1.2848781 -3.9510763 -2.5561082 6.7296824 -4.456933 -3.1972742 4.73007 -5.387436 6.3933854 -15.027056 0.18142068 -8.544961 1.8376633 -3.5161154 7.480817 1.6959112 2.72387 -3.405128 -2.4684532 -0.5243381 -0.46599293 11.885489 -0.36053243 -7.9791374 -2.851508 -3.8534048 -2.4578316 1.1868523 -1.3342853 4.81985 4.2837353 0.9157045 -3.170656 -4.8830185 3.4238312 7.2231116 0.32535622 -3.080452 4.0173903 2.80737 -0.27620816 6.6282725 -9.85846 -6.3200703 -1.0554651 -2.3751464 -5.1943574 -1.3907816 -2.9503467 3.897984 0.05940309 5.0068808 -4.813295 8.249932 -2.7703831 -4.351369 -3.7783952 1.1905168 1.5305884 4.789276 12.187833 -2.9884453 -4.974348 5.3757615 -2.6785839 -5.8496084 -0.882546 -0.83812046 -0.6790807 6.9175453 0.044883713 -2.156155 -2.812891 8.646503 5.8176622 5.959575 -1.6790468 9.85282 -2.5626929 1.5740912 -11.380648 3.288304 -1.4918998 4.7114134 5.60203	Ascr#31 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,17R)-17-hydroxyoctadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,17R)-17-hydroxyoctadec-2-enoic acid. It is a conjugate acid of an ascr#31(1-).
7817	-0.6677186 3.0830653 -3.0286672 1.8894618 -2.3861501 0.5566076 -0.9401269 0.39531404 -0.4872921 -0.79340035 -0.31825376 -1.831787 0.11936937 2.239066 -2.679832 0.84030753 0.8602805 2.6453204 -1.4214602 0.31625485 -3.0135179 -0.5416572 -1.3884773 -0.4036381 -1.8227527 0.41777125 -0.68625516 0.7876146 -0.8546477 -0.14013056 -0.6290651 -0.47996414 2.2146795 1.4078035 1.6027672 0.6282921 -1.129735 -2.3835459 -1.7910721 0.27335274 1.0673162 -0.341833 -1.773016 -0.65027684 -1.1064739 -0.5298033 0.7742574 0.29949504 -0.8643399 -1.429762 1.4463717 -0.539242 0.74974126 1.492022 -0.50195205 0.022877332 0.6608058 -1.1592456 -1.9299085 0.5662228 0.6297679 1.0754006 -0.27891967 0.7327872 -0.9889207 0.24883485 1.9397262 3.9419188 -0.17920506 -0.3315176 0.56989324 2.0184314 -1.204379 -2.549356 2.0068448 -2.585395 -1.1879566 1.3088429 3.2948375 2.2596183 -0.070434555 -2.7361975 0.14083768 2.604292 0.05348194 -0.95926195 1.7581056 0.32752758 4.3866086 -2.9224875 0.10735418 0.14066102 -0.5179788 0.8814466 -3.5414293 3.7306156 -0.6102837 -1.5200615 -0.89102334 0.33717352 -0.84885484 -2.3660567 -4.0735044 -1.344646 3.705706 -1.1090736 0.008163691 -0.4774831 -1.7924477 3.3666847 -1.7595686 -2.0878134 -0.7312037 0.7107377 2.6078653 -0.68567467 -0.23822528 -2.1205683 2.3071496 1.5234296 0.44462287 -1.027674 -4.83031 -2.0642922 2.8522074 -1.8080558 4.7020383 1.836044 1.0407835 3.8139615 2.6531954 -0.8841548 -2.9563036 0.92733294 5.2296524 0.20286468 3.6579485 0.79662687 1.506388 3.7722814 0.12753606 -2.3432612 0.7642894 4.537995 1.2681947 0.579996 -0.77361995 1.970146 -0.7406664 -1.2149446 -0.6268935 0.86100006 -5.9718604 -1.5582175 0.41696706 -2.954933 4.718571 -0.32253376 0.18711782 -1.9609951 -0.6564745 1.9273462 -5.8078804 -0.7662122 0.72811407 -3.1412747 2.2216482 0.22216988 -0.9476671 -2.2078333 -2.4209647 0.08467734 1.4400066 -2.3442805 0.7150989 -1.2371233 -0.42507508 2.9168022 0.99976563 2.3457055 0.4646786 0.2479012 -2.0747647 -1.2182963 3.103186 -2.537376 0.38189417 2.007266 1.9912238 -0.37798548 2.43546 3.443829 2.7250743 -1.614327 -3.1735742 1.4386967 1.999257 -0.75685406 -1.4479297 -0.238298 0.034463786 -3.6715736 2.4782147 2.9236069 0.99993074 2.7127705 0.93129855 -1.9149029 0.34731564 1.1472012 1.8897405 1.4250776 1.3714129 0.5029047 3.6990263 -0.28925917 1.0064654 -1.8028579 -2.493755 0.5285711 2.4842575 -3.5745125 -1.3513956 -1.376975 -2.3883383 -2.448148 0.9739479 -3.1795163 -1.2357546 -1.6351347 -2.0049496 -0.43976635 1.3749774 -0.28238147 0.650306 -0.5802664 1.2659853 0.30174512 3.0124462 -1.0965015 0.3109132 -4.7327266 -3.0775657 0.3185698 0.16348878 -2.0078814 2.1709447 1.9166675 0.7605381 0.62986267 4.309768 1.4001538 -0.72577035 1.6622807 -2.6280062 1.2367332 2.8262594 -3.4998765 1.2851716 -0.24300003 -1.7506715 -1.6286924 -3.270073 1.415408 -3.6033146 -0.58576584 0.11682445 -0.022046223 2.300047 -0.0069588274 1.4471991 -0.017285377 -1.0301588 1.5216097 1.3061637 -0.59289664 0.91978276 -0.6873712 -1.391595 -2.1918306 -3.5933297 -2.1204283 -2.4174876 0.8028405 2.458523 -2.8478596 -2.810493 0.4050988 2.4284809 -0.06740191 -0.6646363 -1.5939298 3.4350586 -1.1576647 0.35614032 -1.0021951 0.55745274 -1.8331074 0.7287223 0.72809285	Piperazine-2,5-dione is a cyclic peptide that is piperazine in which the hydrogens at positions 2 and 5 are replaced by oxo groups. It is a member of 2,5-diketopiperazines and a cyclic peptide.
20846113	-2.08703 3.6926546 -1.2718049 -0.40765032 0.8227583 -4.3662324 -3.5427425 1.3042216 -2.5777428 0.6057045 2.3403025 -2.9455068 1.625738 4.0038395 2.4767 -1.1607294 1.02576 0.8938154 -6.5143924 4.0161796 -3.4348962 -1.6250029 -0.5757456 -3.3785484 -0.35000375 -0.14788234 -0.85825604 3.6692317 -1.6143072 -2.659484 -1.903762 -1.1018726 2.0590167 0.7443002 1.0676342 1.9393413 0.99504864 1.9686978 -0.6600147 1.0000675 -1.0414481 0.27989566 0.8952664 -2.0923474 -2.3713493 -1.4351801 3.2851381 -0.2614953 -0.8301924 1.9954561 3.0344872 0.7128871 1.77106 1.5982182 -0.97604203 -2.0449445 -1.0233177 -3.3798032 -3.1151872 -1.2029331 -2.2323637 0.044981748 1.2667701 1.5990155 -1.9494642 2.6065938 -1.5844234 -0.014009632 -1.353245 1.1529595 -0.6527686 3.205732 -1.4080431 -0.4707563 -1.175711 0.54702425 -1.9222083 2.6611097 2.33799 5.8483095 0.9211747 -0.55209476 1.2604398 1.213743 -1.7294232 -0.5115478 3.2853193 -1.5368605 3.1059232 -0.6422934 -0.89733404 -2.32046 -1.1041752 0.23658046 0.52293843 1.1374747 -1.0536759 0.46102667 -5.465716 -0.393606 -1.0998085 -0.60926425 -3.1885495 -2.6880326 3.3311744 -0.967063 2.4715 -2.352835 0.09488296 0.47439936 0.25491393 -4.4989357 -3.2376833 -0.6591792 3.8958278 -3.0415936 3.720079 1.1262338 1.6921703 4.361419 0.6101515 -0.5003281 -4.6199274 0.9475529 4.187344 -3.6672425 1.9849838 3.7387238 1.088015 1.4154623 6.103637 -0.6856005 -4.6400843 1.5448121 4.737179 0.9371079 -2.1037488 -4.8204403 1.8506811 3.7301843 -2.0871701 0.23493893 0.5402663 3.7399871 7.1463113 -4.227427 -0.4338224 0.8870252 -4.699417 2.2985845 5.364868 -1.6230824 -8.596262 1.0364819 -1.2686294 0.25953472 3.2267427 0.24154842 1.0918676 -5.1991706 -0.484221 0.7603934 -1.9238186 -3.5267549 3.1907337 -3.4579015 5.577648 1.6944053 -0.55909103 -1.4091678 -2.7764843 0.21358354 3.376347 -1.5171523 1.9424918 -2.3311052 3.1321268 0.50661623 -3.1239946 -2.9604957 5.8370886 -1.1539586 -2.5660057 -1.0707403 4.301923 -0.16749401 -4.2735515 2.1219351 -0.21545064 0.4050951 5.925266 0.32825688 -0.48404816 -2.2020423 -3.297607 0.98173636 2.504291 -0.11629816 -0.9889918 -1.9523296 1.120794 -6.610181 2.7178693 -0.1372 0.89061916 0.7999227 0.6515763 -0.93415904 4.112729 2.169912 0.042090684 5.028124 0.6294963 0.44031385 3.6316898 1.1289853 -2.822082 2.5978012 -0.3328776 -2.0488641 0.92738533 -4.185682 -2.223585 -1.3948956 -6.559499 0.3958736 1.6243851 -2.269238 1.0670648 -0.79021335 0.44930604 4.6929297 1.3035517 -1.0391498 -0.8711071 -0.8800591 0.04085256 0.15791732 0.96188927 -0.10037568 1.3354137 -3.6251154 -1.7700659 -0.54024637 0.50605947 -2.0032282 0.53704756 0.0085783545 -2.4094138 2.8448586 1.6368679 3.5406845 1.3972726 0.44535226 -3.5563056 0.70891416 2.9048984 -4.9359717 1.0244998 -2.714455 -0.73249775 -1.480872 -3.840935 1.7388983 -3.1317444 -0.56843334 0.714255 0.69932187 1.392726 1.1807193 0.72076637 -0.6180099 -0.12929866 4.985483 6.8502173 -2.481852 3.0831573 2.399411 -0.46728194 -2.2923508 -2.7590675 -5.222739 -4.1035995 4.2288656 3.2368553 -3.566893 2.1805627 0.89603066 3.3788862 -1.316126 2.3511634 0.9105946 4.1828394 -2.965277 1.1934676 -1.6441424 0.8473806 1.0354517 0.6191113 2.1245146	(1S)-1-amino-2-(1H-indol-3-yl)ethanol is a tryptamine derivative in which a hydroxy group attached to the same carbon as the primary amino group (the S-enantiomer).
129900401	2.088198 2.8730419 1.2078583 -4.947036 0.86590517 -4.207635 -1.4998837 3.9720688 -4.045812 2.4686232 3.4235764 -6.4250627 -0.16556041 -2.4671154 -1.8888043 -3.2179773 -1.7148621 2.2686865 -5.7957697 0.30294093 -5.3584394 -3.997467 -0.057337657 -8.805821 -1.5557213 4.4739423 1.3110505 5.3181105 -3.5297673 -4.4224305 -0.08780083 -4.5427046 -1.3128194 4.475909 4.223722 3.9807305 -2.9004388 8.978122 -1.9463599 6.2172356 -2.6180103 -5.252581 -0.085040614 -0.81239 -6.60363 0.47611663 -1.6653327 1.8160255 -0.38573626 4.7028117 4.9747562 2.7563434 3.8646023 3.920338 3.1045623 -3.983964 2.6983848 -1.057865 -0.031087577 -2.0746744 -0.43238056 -7.486264 1.8579878 7.6151376 3.7804189 0.4778042 0.5170383 -1.5147921 1.9097592 -1.182129 0.4359572 -0.4767397 -3.8541043 3.2344987 -2.619737 0.38062155 -0.53396875 3.1342542 0.66849434 1.2328898 -4.9657426 -2.3273406 0.17798686 4.1260114 1.9412477 -1.7465706 2.2584054 2.958037 6.8891363 -2.3947778 0.98590887 4.4549675 2.0354044 -0.53155726 0.06963429 0.5691228 0.40610942 -0.41921553 2.6814003 3.8393888 3.887729 2.4915352 -3.6209924 -1.8845187 -5.4727535 2.9252162 -0.10275742 1.4135404 1.4167404 5.786624 -3.6400526 2.5712898 -5.7726564 -0.80264044 1.4385873 -0.9601612 -0.0012103915 2.632869 4.1065927 5.426029 7.5301504 1.9732734 -4.9315624 -1.186861 1.1694254 -7.6747704 4.667554 7.3443403 -0.046936035 2.8849757 7.8068814 -4.1127567 -3.5207005 2.8354924 4.0918765 -1.9208286 2.4013376 1.5199931 9.814919 -1.1143938 -4.692257 0.13488357 -0.52193856 4.1552234 7.4770236 -9.374051 -2.178078 6.2058043 -3.8590395 1.6302842 1.5730435 -0.027073372 -5.4222856 1.5466042 -2.8512394 1.9632356 4.944628 6.3843894 8.468415 -0.011580445 -6.9406414 1.736093 -3.1485357 -5.4657164 4.589463 -1.0138187 4.5632696 5.070588 -3.329641 4.8015103 1.995628 6.295118 -0.22414449 0.9154444 -1.4819227 -0.30032974 8.516036 4.1938815 -6.8285 -9.714599 1.8810707 0.74552107 -3.7528691 1.3184016 4.6172013 2.365344 -2.5628028 1.3262129 4.137929 6.490854 2.6218696 9.047134 -2.3507187 0.20210952 -1.5838284 1.3317704 1.2048767 4.270695 2.8078814 0.14352275 -4.80934 -0.8504947 2.3312185 3.3303475 1.0954847 -4.8040223 0.91958594 0.329937 1.0827035 1.7393932 -2.1206138 -0.7809496 2.8722024 -5.054881 0.32445544 -1.1854721 -5.3602195 -2.2511022 4.827413 -2.472591 -2.0628233 3.7570202 -2.812132 3.715048 -12.235388 0.7737396 -2.7872586 0.9803303 -4.9227204 4.3241224 -0.057210725 1.7276967 -3.6571763 -3.385721 2.0989692 -0.06800631 7.532494 -0.32567713 -2.7214494 0.53665364 0.4026052 -1.5252343 2.1061933 -2.0372493 4.1181283 1.5982395 0.9791022 -0.76036954 -3.3772612 3.5815587 5.0077744 0.3711434 -1.274354 2.3066947 -0.09735577 -1.7748952 4.902275 -4.4030466 -3.761754 -2.4200227 1.9425502 -4.1410313 0.2873145 -3.0450463 3.3789053 1.3563511 0.3833898 -4.360885 5.6626053 -2.1720233 -2.6449554 -2.3001437 1.6515911 2.5897079 1.7984592 5.667354 -1.6478852 -2.9563546 3.2955832 -2.9127092 -4.1303906 -0.63906825 -1.6431097 -1.6090279 6.174891 1.9988636 1.3984432 -0.63757133 3.6301417 2.0726388 6.6263266 2.1117625 4.540785 -1.815636 1.0341448 -7.0062346 2.456241 0.04235466 3.5223577 3.923001	(S)-3-hydroxytetradecanoate is a (3S)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (3S)-3-hydroxytetradecanoic acid. The major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxytetradecanoic acid. It is an enantiomer of a (R)-3-hydroxytetradecanoate.
56927741	-0.6124702 1.346729 -0.6900418 -2.091556 -2.2259877 -5.3260126 -1.1097506 0.71337295 -1.2892741 3.03819 3.0672057 -2.4187756 2.0807295 -2.373491 -0.083819345 -2.5885522 1.2213323 -1.6101799 -5.246476 2.0787044 -0.48311144 -2.27467 -1.485022 -3.6925752 -1.9935381 -0.16478102 3.1372998 5.219163 -2.4519649 -2.9758108 -1.663897 -2.0478466 0.18012545 3.8609867 2.8079512 1.9567958 -0.81751823 2.3925045 2.6081343 2.856052 -0.48398498 1.8607441 -1.1861959 -1.0669166 -3.0553071 -1.2997512 -1.1248726 0.37607145 -1.3121204 2.432319 3.123054 -0.24764596 0.89096457 1.9706697 2.3031087 0.80687976 -0.6503608 0.09796134 -0.6727435 -2.3310642 0.94928664 -0.84695715 0.90834886 2.012148 -3.270162 2.2678976 2.1608052 1.357612 1.2399751 0.121141635 2.8888214 3.7384048 -6.028403 0.46087605 -2.0997903 -0.70353544 -5.1476464 0.60026056 0.7245189 3.5503657 -3.5373867 -2.641734 -2.1741624 3.4636056 2.7410653 -2.6521685 -1.5768474 0.47963023 1.6518494 0.44536144 -1.6585431 1.2167903 0.28200632 3.8627324 -1.6469328 -1.043159 2.0119288 -1.9680218 -1.2267243 -1.0182533 3.6175396 -0.45863783 -2.5838885 -1.8854623 -0.26026487 -0.44091865 -0.8761568 -1.5346848 -0.057757616 2.8463123 -0.6273458 -0.8713748 -3.7659388 -0.57227796 0.8694887 -0.6320038 1.0560467 2.373728 0.636505 2.5590024 0.5880065 -0.8234496 0.43314123 -0.8332549 0.27341136 -3.736948 4.9746237 2.402172 -1.0480645 2.2606943 2.7736092 -0.47941732 -3.9943893 4.221845 2.449255 -1.128711 -1.1965151 0.8701285 6.3172483 2.832951 -0.7847525 -1.530463 -0.4164206 2.5870464 3.9747388 -5.672393 -1.9832004 3.0011714 -2.4048176 0.054435156 -0.37991485 0.44722632 -2.465138 0.98893636 1.5354223 0.48490134 2.357529 2.3458018 3.796377 -2.1238446 -5.6851816 0.594051 -0.022123918 -2.3955855 1.0501626 -1.8468343 4.844335 3.9730515 -4.23739 -0.61189467 -1.0764512 3.2507203 1.3433305 1.4428393 -0.25238603 -1.1459697 4.5755277 4.291649 -1.1996005 -3.0194974 0.9693594 -1.1634176 -3.380911 0.5596554 0.86929953 0.03611117 -4.2328463 -0.08825086 1.3089533 1.1722665 3.8582804 2.7081199 2.3400269 -0.96685785 -0.9572992 2.2706714 4.887107 0.42509252 2.1767616 0.40973598 -2.8934042 -0.9744094 0.8739867 3.178078 -0.6969529 -1.663765 2.1012523 0.68944955 2.210982 1.5570236 0.42245755 0.65688044 0.66341716 -2.424638 2.5962467 1.0348415 -1.8977517 -0.8118709 2.3909957 1.4633673 0.48657814 2.49479 -2.4629922 2.416011 -3.7587514 1.9152786 -1.1152031 1.0740315 -2.3534331 3.010221 0.242341 1.4881222 -2.9840007 -1.6774718 0.81237125 1.7087876 1.7535053 -2.7714703 -2.9738407 -2.228775 1.0624154 2.666 0.06369957 -1.684855 -1.1008011 -1.3956028 -0.36411354 -0.3091548 -1.4168792 0.8157667 2.9130697 1.1457446 -1.4888101 1.7266029 -0.3088269 1.4874272 1.5412626 -1.3429986 0.70378506 -0.17552744 -0.08862585 -3.53094 -0.8575675 -1.8420975 0.21312645 1.1601961 2.1322045 3.0036333 2.1777163 -2.003974 -2.3450413 -0.3897196 2.2300909 2.4244509 -0.11910334 -0.283158 -0.5806216 0.93574214 0.24810779 0.17033876 -3.837345 1.5898347 -0.4849661 -1.0757209 1.1356522 -0.7445207 0.15833184 0.83057976 1.504874 -0.4882871 4.1626186 -1.1298709 1.2153888 -0.8805937 -0.60248643 -2.6870823 1.3547686 1.0295365 2.5936706 2.411667	(Z)-2-methylureidoperacrylic acid is the peracid of (Z)-2-methylureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and a member of ureas. It derives from a methacrylic acid.
146014750	9.114655 16.95488 5.859271 -14.358671 2.5310497 -13.549412 -9.665525 11.162476 -12.602223 10.880365 20.332613 -14.794642 5.6515093 -2.211664 -0.56222916 -9.887267 2.5816686 12.775207 -23.297588 2.7143095 -10.772338 -7.500114 -1.6811681 -22.930477 -10.304707 12.876706 3.3006504 21.063932 -13.603978 -13.065041 0.61932546 -11.323947 -6.764774 11.103985 22.20128 12.95793 -5.1450253 24.641764 -2.799891 11.237156 -3.1981273 -17.756325 -3.4671228 -7.0258875 -20.545763 3.0639284 -1.5631498 6.0321016 -4.5747204 10.132508 19.750183 8.478572 13.581831 11.316388 9.658025 -14.997201 0.5853301 -1.9318367 -1.7375841 -8.373465 -1.1724658 -21.044355 2.2337859 24.85538 9.2927065 2.7653377 2.834775 -4.1446476 11.932525 -8.979198 3.8060024 -1.057385 -12.574697 9.435438 -5.2511544 4.5906577 -9.054397 15.195817 5.1612253 7.2253475 -12.661921 -2.5195956 2.0885847 15.870682 3.4351046 -2.188169 6.2887144 6.765746 25.612684 -12.696093 5.509139 10.0937195 13.561732 -4.108513 -4.045943 -0.6352038 5.1369004 -1.6856903 9.432114 11.410337 12.533544 8.618283 -11.599469 -3.7725523 -18.260164 9.193318 2.2233255 -0.32582468 8.1246195 19.257267 -11.497323 4.088273 -20.243893 -4.184932 3.9777 2.8742838 -10.344545 8.690157 14.268408 17.758406 27.834682 3.7861 -9.511418 -0.05179627 13.314952 -36.04729 20.68628 25.979898 -0.8729707 17.983175 23.1389 -12.633677 -9.897348 9.993646 17.73706 -6.716469 9.0722275 4.722265 28.309168 4.4693174 -9.937071 0.75841105 2.1414983 10.928681 23.2627 -31.821451 -6.6569 24.564219 -17.689016 1.6170259 4.9700227 1.0930192 -18.395195 3.7915907 -6.9821453 6.075456 9.452433 23.532085 31.712057 -3.875982 -22.894756 8.329054 -9.994257 -13.957351 18.488672 -0.38545293 12.467262 19.687357 -12.970772 15.153131 8.088534 20.74941 -2.8741279 2.3241384 -5.300498 -0.54881334 30.092115 10.005574 -18.25242 -22.353376 2.975172 4.7516193 -11.939825 0.6475699 13.804543 8.160381 -5.0523486 -0.040051848 10.918261 16.2228 5.6195564 28.943066 -2.0207534 -2.9549525 0.12242259 5.632724 7.623418 11.438878 9.54783 4.811933 -12.068312 -0.3855776 7.0884714 6.730104 6.707962 -11.063869 1.8480037 -3.2316594 4.2360344 2.79152 -9.026562 -0.8376291 11.305851 -18.43471 0.3377566 -2.9005013 -7.1999946 -6.7448072 20.200357 -6.6336303 -7.664663 14.849975 -11.900061 9.733511 -35.830185 4.927631 -14.088386 -0.353469 -11.692213 13.535833 4.7203293 7.032713 -7.3681383 -11.713347 5.7275853 -0.5217161 24.476759 -3.637598 -12.302323 -4.6303334 -1.4902812 -3.2682765 6.6412406 -9.148037 7.0342097 7.545054 -0.7741611 -2.3416774 -7.7620935 19.104012 14.194192 0.5556004 -0.22822778 2.368707 5.423681 -7.593025 14.661658 -14.815106 -14.335008 -8.695464 8.409228 -10.933836 -1.9645429 -10.732801 13.55647 1.1388514 6.3526344 -9.37431 16.863573 -7.123427 -10.130236 -4.640814 4.135318 1.8495563 5.191894 25.920435 -5.175641 -8.4147005 15.08371 -6.777235 -9.064343 1.4814017 -10.950986 -0.9296066 19.256683 9.745167 3.6650116 -7.4005594 13.950336 11.153289 16.353733 5.421579 12.82705 -3.8864524 9.516083 -11.464013 4.733355 1.4021891 7.1107635 9.473557	1-octadecanoyl-2-(15-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine zwitterion is an oxidized phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-octadecanoyl-2-(15-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine.
53477663	6.6129465 14.141938 -1.581577 1.2130185 2.475781 -12.875715 2.1930275 9.580115 9.948883 3.2285976 7.41129 -7.3986087 -0.8329973 13.316815 1.4987713 -2.4513493 6.8305984 0.51280594 -20.43398 11.743616 -7.623774 -10.264882 -10.148507 -3.6984801 -9.539301 -0.44943547 -1.5669988 10.453231 -3.647258 -7.7754526 -0.9972662 1.5543267 3.25128 7.956997 12.990811 3.3016036 3.1936898 8.293194 -3.074007 -4.42094 -4.6471534 6.2540584 -1.1359631 -7.580624 -9.262643 1.5101563 4.686316 -0.08399541 2.3028824 1.5243038 11.520721 -5.252611 4.802668 6.9014807 8.810512 -5.915257 -2.9948945 -4.2378364 -9.1761265 -5.02101 1.9425697 -2.9766862 5.420778 10.762581 -4.0978703 0.5784722 1.0038717 3.1287098 6.172427 -0.78054065 2.2930965 4.2388396 -12.341475 4.9431014 1.1705353 -0.16822682 -12.187954 9.203193 4.6641417 4.163692 -3.4276633 -7.034943 1.5974097 3.1580753 -4.250317 -1.6723896 10.607647 2.9257846 9.442888 -7.7649527 -3.109718 0.4156174 4.4649134 1.085962 -6.0418706 2.3698251 10.103061 -2.7625341 5.5552254 -1.2038918 4.983715 2.4801724 -11.403188 -1.9032704 3.0308962 -0.6286623 3.2924688 -3.9920337 2.2710574 11.835924 -8.824428 -2.6071205 -2.1194353 -0.44647473 10.915626 -1.9346902 -1.3557456 -1.5452477 8.1339445 4.5301495 9.561659 0.88325614 -18.267578 -1.5168079 7.3934426 -13.736114 15.824359 7.4836583 -0.67807746 11.749227 6.271835 2.9408321 -14.56008 11.368114 19.110508 0.76010716 12.558507 3.1776724 12.514519 13.640075 0.9980433 -2.3154244 -2.3608239 6.3358846 17.285917 -7.547105 -3.021259 17.602701 -11.427321 2.7750297 9.631902 3.5333247 -19.644375 -0.6938861 -2.57182 4.8619194 13.442757 12.695618 10.35062 -6.49995 -8.5539 -0.19827268 -19.60171 -1.067736 3.2139335 -8.238591 19.46086 6.2640963 -10.404777 -3.5018346 6.632418 7.1805367 8.945266 -4.171888 -2.3583102 -4.371007 15.741074 7.018118 5.7117105 4.7475824 -3.5731807 1.2323371 -4.0558133 -0.5614093 6.5223436 -2.0697157 1.4792371 -3.1585846 0.6882023 -3.9519775 6.7945538 7.642868 3.0047102 -3.0086403 -3.2263248 6.722777 2.6013045 -4.8358197 -6.005779 1.1380323 -5.644564 -6.0766373 6.9172254 9.071697 6.8609986 5.0368323 -0.077729344 -4.1842027 5.4442396 9.256909 4.311714 1.4568105 -3.3335013 3.8698506 -1.9065542 4.5190024 -0.19071376 5.204646 6.5186477 -3.0988188 -6.0236425 -7.9036794 -4.407218 3.5541887 -7.2889977 -8.584757 -5.0733247 -1.891779 1.9598948 -4.1405706 1.9304681 6.960406 0.08060979 0.5692857 -4.962781 -1.3673111 9.333878 -2.2662418 -3.8117115 -4.671552 2.0924091 -4.1041417 -2.7536051 -2.452828 6.4158373 -2.990239 1.549427 -3.4229395 -0.55881673 -1.0960772 4.85528 4.4852786 2.792927 0.16079445 0.8507722 6.3597803 -1.0137033 -12.2522545 -4.024005 -0.022301674 -2.6628811 -2.2746077 -4.8304434 -0.34852347 1.8281056 -3.9302661 3.0335844 -1.2481005 1.3929904 -1.6595993 2.4797368 3.5233457 5.239042 -7.3517413 12.198126 6.0301356 0.6111356 -9.821829 1.0003657 1.7440876 2.8581407 -7.683012 -7.167431 1.5003161 4.7117543 -10.35643 -0.64315176 -4.620967 5.4646983 -1.3234909 0.9234913 -6.573295 11.476267 -5.8875494 1.278703 -7.8738794 -5.901035 2.7766957 2.0932436 6.3301363	Ethyl-dTTP is an organic triphosphate formed by condensation between the gamma-phospho group of thymidine 5'-triphosphate and ethanol. It derives from a dTTP and an ethanol.
11902893	4.628703 4.3323174 -1.4217021 -1.9084418 -2.891426 -6.001556 -2.6885254 0.012828559 -0.7644047 2.186473 1.6591064 -3.156001 -1.9123832 1.2418582 -1.2653837 2.177278 5.5956354 1.1070566 -2.3022008 5.5659676 -4.227332 -1.413592 -4.46122 -4.616707 -3.7036374 1.2434275 1.8062007 5.113109 -1.4799423 -0.44662797 0.64097255 1.9941868 1.8295 5.3268366 5.5756655 -0.45074555 -0.2356343 0.8302032 0.17808793 1.7632205 -4.150898 1.6748554 3.3414006 2.5511825 -1.1155046 0.4485042 0.7699396 -0.57064396 -1.3121117 1.9992847 2.3945174 -0.95313674 0.43054435 -0.03533238 1.4545954 2.3617153 0.34519988 2.6209645 -2.8207674 -0.5294176 2.112405 -2.168725 -0.1395162 4.982273 -3.6817994 -0.42750278 -0.48550802 3.6696954 0.47222728 -1.5884271 -0.1706046 4.958556 -3.7636137 -1.989598 0.9374463 -4.481474 -4.2155023 4.2869945 3.3602831 3.1888044 -4.0443087 -4.4072623 -1.2003156 6.549478 3.6367724 -5.314601 1.201414 -0.5308787 6.945517 -3.5140054 1.0488559 -0.59282845 -2.9133327 4.4454455 -3.5845337 3.207921 -2.0339942 -2.003585 -2.3911803 -1.4227899 2.491811 -4.8521166 -5.8946786 -1.5627251 5.5064178 0.070338085 -5.0640273 -2.5138283 -3.9556699 6.2126994 -2.0462232 -0.36179474 1.7404838 1.0762677 5.8038964 -6.913145 0.307369 2.9913218 4.6614375 3.6917267 0.36761203 0.61933184 -4.1286454 -1.7170743 4.5196314 -5.5449786 8.530661 3.3768806 -1.7062049 3.7135677 2.2219698 2.2121987 -8.002689 6.1336117 8.060521 0.6316178 4.087492 1.4511706 5.6557508 4.592923 -1.3994265 -1.6756094 2.7059917 4.3217373 4.0266128 -2.2080112 -4.4149675 7.303765 -2.2478418 2.1908822 -0.22764015 1.5983955 -1.9831817 -1.3547138 0.2679391 -1.1889638 6.103541 2.2539148 4.487762 -2.8667557 -7.725644 -0.9878294 -6.7305393 -1.2072852 -4.137762 -5.6233444 9.95726 3.4504354 -3.5291057 -2.3831782 -3.2901623 0.74750257 3.8572438 0.063071445 -0.20574358 -0.67342746 1.2568663 7.4256606 -2.853322 1.0666523 1.1360393 0.5092563 -4.412796 1.6293287 3.54026 -1.9130262 0.587317 -1.7872301 0.16024926 2.0427222 6.9818025 2.8342862 4.1980486 -3.015097 -2.928621 2.8361256 2.8445315 -0.30020267 0.8083268 1.3194075 2.4593182 -0.44555566 2.3715398 3.7458398 1.3322296 2.3179152 2.5665207 1.6384722 -0.2845989 5.5867643 3.4905467 -0.6626584 -0.93679345 0.5824909 4.442055 2.9329627 -0.9628953 -5.3431816 -1.9378778 -0.04873067 4.0223126 -2.566951 -2.1848662 -1.2644551 -2.3849266 -3.6161256 -2.7780623 0.03647262 -2.9673698 2.4343061 -1.700145 -1.0023738 -0.41324434 0.9286895 1.2388284 3.4450927 1.8907524 1.6391164 -0.930641 -1.8411727 -0.55294853 -4.1160936 -4.293539 1.3828874 -3.0201826 -2.2805805 1.2486085 2.1382027 -2.997173 -0.9281492 5.855921 2.4141586 -0.4578826 1.4232703 -0.859098 4.1835723 3.9581995 -6.172183 0.5052574 -0.71611995 -4.9922857 -1.095485 -2.5993257 0.22420266 -4.609048 -2.475626 0.8067233 -0.11117515 5.1706567 0.9961398 -1.4282022 0.8496388 -0.005879551 2.892238 5.0068617 -1.6745763 -2.4328046 -4.3857665 -4.8387127 -2.3739614 -4.5350413 -1.619918 -0.5383227 -1.131362 0.6101214 -5.3971047 -2.5353878 -1.4045266 3.6984162 -0.38151687 3.0763576 -4.4864497 6.620717 -0.72129893 -2.0089974 -6.609559 0.8177752 -3.0749838 2.6368487 2.7237277	Pro-Hyp is a dipeptide composed of L-proline and L-hydroxyproline residues. It is a biomarker for bone collagen degradation. It has a role as a diagnostic agent, a human metabolite and a biomarker. It derives from a L-proline and a trans-4-hydroxy-L-proline. It is a tautomer of a Pro-Hyp zwitterion.
14322	-0.33203164 1.9405798 -0.5626137 -2.7519708 0.0022141933 -2.8909705 -2.581197 2.0008156 -1.5482416 0.815429 3.7312086 -2.628511 2.0583982 2.2234945 2.1335142 -1.6363959 0.94550616 -1.1866608 -4.5258875 2.7134318 -2.1568184 -2.1669245 -0.46770224 -3.2508354 -0.72965556 -1.0528411 0.69039553 3.5423787 -2.1821272 -4.0165005 0.15010203 -0.85035497 1.0496725 3.70084 -0.24039426 3.560149 0.96975523 2.5179338 0.6521019 0.47910112 -1.512154 2.7155652 0.5323892 -2.7766209 -0.19607598 -2.0331333 4.1440334 -2.029323 0.3502891 3.0272298 4.549725 -0.8085856 1.8326676 1.8892243 0.87045157 -0.23468518 -0.4299095 -1.4515965 -2.4122164 0.11142132 -0.03565395 0.11136074 0.25163966 1.3354098 -1.35488 1.6847273 -0.0038586445 -0.34500754 -0.42299408 1.7272328 0.90519464 1.9643123 -2.6936996 0.8794091 -2.2967591 -0.46228385 -3.8330958 1.9060533 3.31876 4.44954 0.19544457 -1.652182 -0.008031804 1.1669595 -0.12769152 -1.9577795 0.060436737 -0.7661245 4.0633717 -0.13409328 -2.526753 -1.9460069 -0.2800004 2.8393447 1.1994847 0.9077225 1.8770617 0.15734708 -2.3376768 0.3213376 -0.74478966 -2.7616398 -2.5136821 -0.8597803 0.39783165 0.12062383 -0.6037696 -4.824825 0.8106958 1.8135426 -1.6291995 -2.50819 -2.987627 -0.5468192 1.9602647 -1.7554224 2.3928878 1.5083143 -0.4719516 2.2079408 0.69710267 -0.704538 -0.92192215 -1.7670625 4.1794667 -4.3352156 4.0576315 1.9971902 0.28319997 1.5821646 3.014738 0.17817532 -4.4768944 2.4387202 2.0942526 1.6313738 -1.8969831 -1.7580885 2.496812 3.1648428 -1.6081835 -1.1026888 -1.6906458 0.8586004 5.276109 -5.1246257 -0.8062676 1.0865252 -3.3679733 1.1167647 3.1469867 -2.0058472 -5.8357043 1.3967881 0.38446403 -0.34975594 1.4586746 0.020960033 1.5089178 -3.9504788 -2.8325744 -0.73092544 -3.0823038 -1.5906428 2.9971483 -1.320935 5.0353804 4.4099917 -3.026287 -1.8694533 0.36883163 0.14864576 3.174831 0.45352927 1.3848635 -2.4713807 3.0454347 2.3550162 -3.3193443 -1.0036654 3.4728062 0.7479476 -2.0767665 0.65443456 1.0785806 -0.025250703 -4.367323 1.9386512 -1.6197975 0.99933225 3.50998 -0.82202953 -0.2550797 -1.2423072 -1.8143191 -1.9468863 1.4793397 -0.12504154 0.14520656 -0.3063411 -0.62621796 -3.9621193 1.3620939 2.3490527 -1.7095261 -0.20322654 0.48344687 0.6469216 2.8756876 2.7443116 -0.7970905 2.9417393 0.7114621 0.78733695 2.4334764 1.5169265 -2.4783003 2.2395904 0.33934328 -0.8924342 1.5288897 -3.5676944 -4.3695736 -1.4214073 -3.8153708 0.05190772 4.6682296 -0.53961974 0.120694414 -0.9783383 1.2646039 5.5056744 -0.50647855 -2.2548368 -0.5649146 1.2307817 -1.1895014 -0.07006312 0.5349673 0.015795141 1.311874 -0.05261463 -0.08169371 -0.76447237 -1.1157247 -2.0281546 2.0423284 -0.096551456 -2.7508037 1.457307 -0.107301995 3.399729 3.0128715 -1.2914274 -2.9768476 0.07695269 1.3326954 -1.667712 0.73609895 -2.7596395 0.2331067 -1.1310909 -3.1104307 0.5270345 -3.5956547 0.37894598 -1.3774122 1.0732515 0.9496176 2.2291434 1.173033 -1.8073163 1.5134995 4.102947 4.6101274 -4.655159 1.882051 2.9192395 0.8930712 0.019906878 -4.7834554 -3.9389038 -3.0225556 3.4427283 2.9577208 -1.4996302 2.8861387 -0.037421837 2.7303698 -0.4337339 2.97373 0.81741136 3.8490877 -2.0461018 0.22541396 -3.3661094 -0.25944057 1.1654387 0.36061913 2.6121442	Metolcarb is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a m-cresol.
121232649	-2.5911345 7.8426204 0.5087372 -1.4882555 0.47656417 -16.119873 -2.3230023 3.446278 4.7194777 1.4050136 1.3927464 -6.626169 -2.3939567 6.202769 4.7131433 -1.5861349 5.4279704 -1.24238 -17.79009 9.534787 -5.1202445 -9.70672 -3.5932574 -8.842186 -4.4492826 0.24017549 0.68063146 7.399999 -2.7814593 -6.8240004 -1.5755517 -2.0105233 4.3066635 6.8449855 8.221185 4.668803 -0.91654205 9.152231 1.5430211 3.5556703 -7.1121473 4.848219 -1.0812026 -3.1985114 -3.075365 -0.732942 3.2058096 2.1359732 -0.96130806 11.595894 8.071394 -0.045929343 5.8955708 4.436227 6.7234 -1.6403017 -3.690221 -0.41102338 -3.3858783 -1.4078104 -0.3187536 -4.3061786 -1.2221087 4.299018 -5.678343 2.454391 1.2597172 2.6798515 0.8725211 -1.7296402 2.7825315 4.662124 -6.1153135 2.4319718 -1.9463041 -4.042174 -12.779858 8.474386 3.524645 7.722709 -2.4706554 -6.415963 -2.076496 3.4958894 2.0217352 -1.6761318 2.5406277 2.3114598 6.716856 -4.0537734 -1.937424 -2.1977463 -0.095495746 4.0954237 0.40245426 -1.8991817 5.4522276 -1.3712183 -4.4647455 -2.3753185 2.1264377 -3.1389186 -10.588701 -2.9885406 4.865114 0.99773586 0.1460901 -4.2166705 0.46065632 4.9181314 -2.5181112 -1.0615427 -2.7580755 -1.7206514 9.774221 -6.064919 1.5344388 4.1156144 6.2326407 8.305176 6.7877393 -0.5810964 -9.268892 -3.8468301 7.0022416 -13.404328 11.814623 8.469249 -5.2712536 5.737595 5.19514 1.1017022 -10.78895 8.478615 16.258762 5.700455 1.0651556 -4.833232 11.399706 11.977146 -5.843622 -1.012748 -0.26784626 5.135316 17.840038 -10.177874 -5.073484 7.682026 -8.670429 4.145087 9.159701 0.17005835 -13.233582 1.3758658 -0.7534765 4.011658 13.474616 4.5467596 11.584173 -7.6206822 -11.398394 1.7363586 -5.1988583 -3.811945 5.793621 -6.763619 19.258524 6.6331153 -7.792272 -1.0674995 2.777974 4.7059336 8.402908 -1.9883738 1.3198794 -0.11698471 9.422577 7.3141236 -3.9195457 -1.252785 2.358203 -1.7678148 -9.684134 -0.4526467 5.316201 -2.1986194 -4.805292 -1.1014619 -0.16964069 0.021208644 10.352089 2.980331 2.7494564 2.0843215 -4.2499585 2.6022298 6.1028795 1.3520172 -0.21058974 -1.6939652 -2.9438457 -6.393012 3.6069355 7.6529784 0.22421263 0.04483226 0.97259635 -0.24270058 4.1516414 7.5835934 -0.55693215 3.7841682 -2.0324678 -3.2605104 5.494382 3.784462 -5.0986986 -0.7401968 4.0247507 -4.484345 -0.6346404 -1.8757778 -6.853592 3.8817942 -9.140388 -3.441654 -2.398385 1.8595312 2.4432445 -0.9760928 2.1772413 6.717415 0.6171664 -2.2948732 -2.9752903 0.85621727 7.2708125 -0.45940506 -6.918061 -3.0843666 0.23502156 -3.9120526 -3.7861402 0.30365264 3.712575 -4.0498023 3.0365071 -1.7148491 -4.2533913 0.7321552 5.891765 4.857621 -2.7548366 1.1440217 -1.4378365 3.9575808 4.0582957 -11.574006 -0.72389793 -2.9251726 -3.1516736 -6.277596 -2.5223372 0.18316236 -4.4297028 -1.6874506 3.5090103 1.5366083 3.8649194 -0.61046684 1.3281208 0.40906724 3.1376278 9.29725 12.984911 4.7070184 0.7460469 -2.0466743 1.5912385 0.18412411 -4.2225037 -5.723701 -1.7238302 2.4517274 6.180861 -7.0022736 1.1791207 -3.639368 8.91553 0.10469161 6.4573507 -2.6500914 13.193869 -3.0320277 3.2309299 -8.761036 0.9084852 -2.9925961 6.6247735 6.308857	5-(6-O-malonyl-beta-D-glucosyloxy)-indole-3-carboxylic acid is an indolyl carbohydrate that is indole-3-carboxylic acid in which the hydrogen at position 5 is replaced by a 6-O-malonyl-beta-D-glucosyloxy group. It has a role as a plant metabolite. It is an indolyl carbohydrate, an indolyl carboxylic acid, a dicarboxylic acid and a beta-D-glucoside. It derives from an indole-3-carboxylic acid.
91828215	3.0758877 3.3209496 2.2189713 -9.427434 2.6112652 -5.4472456 -2.4733672 8.010657 -6.623508 3.9421923 5.660436 -9.03158 1.764531 -6.423351 -3.0194085 -6.483426 -2.498732 5.8141546 -9.040853 -0.562612 -7.685497 -5.8839035 -0.87927145 -16.272694 -1.8789296 10.334679 2.6948955 8.27463 -6.7633696 -7.2753277 0.024710387 -7.066811 -0.01878069 7.4149694 6.1952763 6.839835 -5.3778405 17.235754 -2.237471 11.238696 -4.1670313 -10.767007 0.06274435 -1.5496337 -11.788998 0.07430202 -3.2452965 3.0991325 -1.5580038 7.1945486 8.661186 4.4594746 6.9885597 7.5747275 5.9503775 -8.095196 3.5315304 -2.2607877 0.8068415 -3.3169527 -1.6750913 -11.029092 1.6430271 12.530933 6.935542 0.7430004 -0.68710786 -1.4749078 3.6002 -2.2053638 0.10392362 -1.8189951 -5.8111277 6.3609743 -3.474278 -0.34155098 -0.8248686 4.3075385 0.63688564 1.3730662 -8.366568 -4.7334194 -0.69468844 7.7012863 3.291613 -0.8323839 2.4677398 4.545364 11.516559 -5.7436104 2.5390646 8.781232 5.542069 0.3203345 0.80682325 -1.3336693 2.2074685 -1.0947195 5.219499 8.448922 6.244898 5.5144706 -5.870704 -0.98081636 -10.11392 5.4814725 1.697945 0.6199657 4.033368 10.589883 -6.0319448 6.9515457 -8.974127 -1.0832727 2.1102395 -1.6798533 0.052486062 3.7990227 5.7075543 10.853184 13.400391 3.090747 -8.223741 -1.3731337 3.6475892 -15.39933 7.6579647 11.380325 2.3211095 6.8635273 13.519111 -8.145644 -4.1398287 5.0241346 7.2739716 -2.8234358 5.486561 2.6681514 16.504898 -1.3340001 -6.9103546 0.9530381 0.95502114 6.981838 12.354094 -16.830204 -5.46138 12.239368 -8.583735 1.7749033 4.2890263 -0.33279386 -6.6833816 2.666955 -6.592752 3.6970246 8.245246 11.215953 15.751941 -0.5991781 -12.651128 2.5065413 -7.0198584 -8.971889 8.757028 -0.7969705 6.3235874 10.783225 -6.3757973 8.05808 3.4259338 8.765055 -1.0945704 1.562012 -2.0734076 -1.5130281 14.826695 6.4945946 -14.176941 -15.704842 3.7581072 1.4962168 -5.334725 2.8204458 8.452896 5.274658 -3.164357 1.2425768 5.566061 11.200223 4.06943 14.261067 -3.9186094 -0.5728662 -3.063928 1.5730413 1.137035 8.779924 5.97908 0.58944184 -9.585045 -1.9010532 4.1912007 5.412531 0.2190651 -9.694436 2.0317092 1.9668863 0.4104667 1.821319 -4.928756 -1.0767715 6.0840335 -10.350728 1.9023134 -1.6476665 -10.656972 -3.132028 8.722554 -3.18413 -3.1750793 7.3651814 -6.7378454 5.498666 -19.95535 2.386579 -4.1069875 0.9527712 -9.051737 7.843967 -1.568214 1.7888408 -8.657938 -5.747738 1.3398529 1.3800946 12.715832 0.35484004 -3.43501 2.8564284 0.74365973 -3.6631434 2.8646224 -2.677318 3.9726067 2.5979698 3.7125542 -2.4549007 -5.1072507 7.9756365 8.61101 -0.99694085 -1.8722068 2.5627754 0.06749646 -3.1512787 7.95497 -8.429174 -7.1331854 -6.409153 2.3153849 -8.002138 -0.40884015 -4.646068 5.5531077 0.043129146 0.28184447 -6.9397683 9.553044 -4.051277 -6.95427 -3.4663823 4.352665 4.8556776 0.932229 9.917125 -4.6236167 -4.712142 6.2423472 -5.084633 -6.925037 -1.3342832 -3.1950126 -4.0129747 10.169013 4.182793 2.3790872 -0.10328987 7.274241 4.6815486 12.4229965 2.3214505 6.830994 0.68128145 3.1413171 -9.533064 7.0240164 -0.26337308 6.647379 6.537892	N-docosanoylglycinate is an N-acylglycinate that is the conjugate base of N-docosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-docosanoylglycine.
126456468	5.29899 10.942156 2.8101292 -7.1793256 -4.115505 -7.1928964 -7.812939 1.7371215 -11.517161 9.664172 14.689551 -6.2290063 5.114931 3.6590753 2.8140388 -4.869685 7.120903 6.3150063 -14.295182 4.528819 -2.0144122 -3.4008904 -1.3986193 -10.068884 -7.426499 6.1278434 5.3698926 14.118644 -5.5930185 -7.4368525 -1.2557664 -6.72966 -5.0875773 4.6921635 17.175121 8.537045 1.0317807 8.401901 -0.6984838 6.0625587 2.846001 -9.95596 -1.3400488 -0.07554917 -8.740666 5.5424337 0.08524567 1.7821617 -4.3191566 3.2233832 9.39756 6.915307 8.192084 6.4267354 1.6832075 -5.5325665 -2.4568727 1.9139268 1.1998435 -5.746467 1.2359996 -9.274709 -1.6785074 11.2239 2.3914576 0.7777206 3.7911286 -0.5324576 5.637382 -13.094201 7.3591976 -0.9817528 -5.753667 0.19259869 -2.6532066 4.1256285 -5.2669578 9.864239 4.8869624 3.527214 -4.262518 0.5384966 3.1978793 11.465249 2.2396913 -1.5234467 -3.538313 -0.5068117 10.840761 -8.162599 2.483114 2.4269083 9.145754 -3.4641328 -3.475911 0.44522446 -1.7202327 1.1365241 -0.7356669 3.3637156 5.2991886 0.20536156 -7.1844373 -3.071694 -7.5582438 6.3029513 -2.3082108 2.2377381 6.118714 6.440403 -6.2116075 -0.49307644 -13.199917 -6.4861712 -0.85224956 1.8446136 -10.036442 8.569559 6.7574344 11.211049 16.041813 -0.5427127 5.3258867 2.2579033 10.264202 -20.40601 10.543585 14.942909 -7.655066 10.943518 10.69248 -7.848315 -4.972703 1.8127952 9.502472 -6.188638 3.1362774 -1.4466122 13.7142515 5.002508 -2.46492 0.6765432 4.832292 6.4478674 9.654076 -16.671003 -4.0216246 10.215585 -8.08607 -1.8411853 -1.7591492 -3.0338612 -12.002045 2.6324248 -0.67739904 0.59592247 -0.99951386 9.441029 15.426145 -3.2029846 -12.657778 8.576736 0.77484363 -5.80442 10.720012 0.54872644 2.4097552 10.950794 -2.9654505 6.3762956 -1.5773089 8.758245 -0.6602205 3.5054116 -1.1659087 3.701364 12.804222 3.4374423 -5.578442 -5.154614 1.5160347 2.6639378 -7.380116 -0.5916332 7.128392 2.3290558 -4.869225 -2.433005 4.437997 7.2663507 3.5584035 12.653542 1.8541108 -2.6524956 3.7604203 8.631484 8.582901 3.5480268 6.7173743 2.5167716 1.539341 2.786074 2.637895 -0.50465953 4.8688297 -5.1395626 0.9456454 -7.1328464 5.2062902 -3.5337465 -2.6171627 3.956252 7.917119 -9.969036 5.1921306 -5.650336 2.1588335 -8.670618 6.461168 -4.876926 -3.579484 10.803395 -6.0999784 4.6606684 -16.808025 5.1946616 -9.194196 -1.097135 -4.2021766 5.860138 5.86042 2.0927222 0.68212384 -4.972518 4.3240595 -2.3554575 9.485445 -5.0466413 -9.048031 -9.414921 -3.3116503 -2.091263 1.1813895 -5.005885 1.228534 6.7044263 -4.9120436 1.2019969 -4.9793797 13.624969 10.876583 2.8946307 -0.22472733 3.333594 4.781331 -7.5138345 12.164364 -2.400361 -10.539064 -6.391962 6.368041 -6.3519754 -4.2278795 -4.4118333 1.9249159 4.2781763 10.95035 -3.145811 9.898246 -3.132923 -5.740056 -0.9682866 0.037922084 2.8888288 -0.43812478 15.0588255 1.0510929 3.051303 7.4188643 -5.655474 -8.990154 8.623172 -5.1449423 2.6139848 9.115872 7.9071083 0.74162835 -4.754544 8.762216 9.135536 5.5251594 2.3978534 5.267407 -1.900854 3.5740721 -0.23495817 1.1989192 2.6135952 2.4675848 1.2581837	(4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a dihydroxydocosahexaenoate and an omega-hydroxy fatty acid anion. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate.
557600	-1.0164759 2.5005946 -2.020027 -1.082278 -0.39038748 -0.7531265 -2.0509448 2.1100602 0.63536966 -0.28006288 0.45241055 -2.2180152 0.8921439 4.0144057 1.0521528 -0.91620106 1.6608001 0.31220192 -4.0429134 2.146028 -1.5522635 -1.4437667 0.028927555 -2.8094425 -0.84630996 -0.48175687 -0.09462116 1.5633197 -1.6329991 -2.145334 -0.014272973 0.060522642 2.1628458 3.2233486 1.0994034 3.1047382 1.5729071 1.4918189 0.38035753 0.46572807 -0.70562387 1.3811057 -0.35475108 -2.087638 -1.4725279 0.2813257 2.1755726 -0.27470434 0.20671377 1.2508249 2.201593 -1.1696346 0.83571 2.2385223 0.41443604 -0.8126057 -0.4010874 -1.9643064 -1.677376 -0.49836162 -0.392614 -0.9407121 0.4862135 1.7603585 -2.1585348 0.61783874 -0.5051953 1.9782405 -0.47578537 0.34194484 0.9764472 2.1899493 -2.1526563 -2.3457637 -1.2798806 0.280687 -3.078763 1.0104516 3.3667538 3.5600967 0.33468753 -1.3523228 1.4090465 1.9188005 -0.53072065 -0.32677037 -0.10017018 0.13421969 1.9856172 -1.290118 -2.5282302 -0.4674555 0.50255585 0.9625514 -0.32412994 1.0211444 0.8731223 -0.17972282 -1.9063027 -0.054480925 -0.63089895 -2.10986 -2.2352936 -1.2614304 1.7241532 -0.71222895 0.2910634 -1.1926278 -0.3679333 0.99973994 -0.011290751 -1.1182848 -1.6188003 -1.7080342 1.9111383 -1.5495415 1.9445549 1.1561377 1.3086958 2.8589697 1.1324453 -0.5344624 -3.0841894 -1.3167912 2.27747 -2.094867 4.2750707 0.57136875 0.5790531 1.2734196 2.3251848 0.6980853 -4.0449243 1.1348587 3.9748518 1.2113146 0.25774738 -1.6020066 3.81453 4.819371 -0.6694188 -1.2864468 -1.476846 1.8196063 3.1295927 -3.4993062 -1.3750137 1.5957171 -2.8840265 1.1144109 1.4165316 -0.22547762 -5.6789327 0.06739674 0.19221133 -1.2701952 3.0796597 0.59511507 1.0328622 -3.597595 -1.0401168 0.29067415 -2.5391123 -0.29266524 1.6219614 -3.3522637 3.0344915 1.7169571 -1.314714 -0.3521825 -0.6680638 -0.9461818 3.0080543 -1.092194 0.94082654 -0.5426111 1.4807386 1.8475957 0.6131731 0.3977398 2.3899746 -1.5555714 -1.3380358 -0.5682839 2.3445745 -1.6631211 -2.84968 1.4567484 0.043220505 0.0672914 4.0752525 0.88156486 -0.16862594 -1.0910313 -2.0023832 -1.1157802 -0.19260798 -1.4769268 -0.11263791 -1.1266084 -0.043455996 -2.0148914 0.15192176 1.9603542 -1.5597517 2.0663981 1.2995057 -1.027248 3.1162124 2.5384219 0.24553938 3.2502892 1.421561 1.3421638 3.6128778 0.31623054 -0.56946564 1.2848237 0.2622652 -0.62627643 0.040089667 -2.3651514 -3.487773 -0.3428791 -3.4259367 -0.7573169 1.5242727 -1.3226339 0.6004509 -2.2106073 -0.98606116 3.5427456 -0.45342222 -1.8068429 0.30454856 0.7039049 0.19810712 0.4176374 1.0903976 0.5239388 0.9118517 -2.0190341 -2.066099 0.3211631 0.05939752 -2.3479993 2.6880584 1.3302777 -1.1700127 0.0308762 2.2164102 1.0472252 1.1743643 -0.41140336 -1.8629922 0.43018562 2.1457472 -2.978295 1.1849492 -2.3350637 -0.8004637 -1.283535 -2.8200252 0.84429574 -3.278573 -0.17250322 0.2515266 -0.038564548 0.4645156 0.6946713 0.8557562 0.5422568 1.5046651 3.6464763 2.6370263 -2.903006 1.1879232 0.8856148 -0.6436535 -0.90969026 -2.071694 -1.579819 -0.83375996 1.8602741 1.8517456 -2.5298324 0.58330476 -0.13160115 0.9870751 -1.1359644 1.685809 -0.48664463 2.3533301 -1.5793395 -0.058708206 -2.1288612 0.7489511 0.41618678 0.46584865 1.6255589	3-methyl-pyrazole-4-carboxylic acid is a member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole.
5459885	-1.3598799 5.034559 -2.7804441 0.5789273 1.001304 -10.703096 -2.5273511 -1.4464676 1.9912975 4.508011 -0.9104823 -6.683817 -4.553214 1.4120758 0.77097255 -0.4541514 2.8225968 -5.017128 -14.110332 5.0041547 -2.0568404 -6.2728724 -3.4118881 -2.0099242 -3.6638286 2.8362935 -0.39725003 2.3435628 -0.035607368 -4.284957 -0.025115035 0.8743496 2.0173945 6.1219344 8.583521 -1.9389896 -5.8101826 3.5010684 1.9398851 1.6256543 -7.0818176 2.0340147 -2.3973787 0.99134094 -4.2973084 -0.5507449 -1.9557154 2.4972358 -2.9693892 9.471262 2.1693795 -1.2490064 3.2479951 -0.5061573 6.3570356 1.2314634 -3.1857228 3.4329128 -2.81098 -2.791129 3.3727179 -3.7170956 2.4375954 2.3735244 -4.466531 1.3975189 2.359562 4.925121 -3.7582514 -2.532381 2.2952003 4.3762283 -7.7538066 0.1711707 -0.3055765 -3.8513274 -5.947957 4.0712385 0.66647893 3.993663 -4.471125 -5.578431 -5.9581537 4.5297885 2.003808 -1.7939353 3.8926525 0.88373953 3.4530215 -1.0496336 -0.90609384 -0.8555845 -2.7785645 2.3077939 -1.1909313 -1.8688082 2.9783568 -0.5740783 -0.12312333 -1.1799366 6.0900836 0.27572617 -6.590732 0.36686602 7.247141 -0.3905549 2.1618803 1.6094121 -0.041318078 1.4760982 -4.2066813 3.4247077 1.2271295 -0.31385797 8.863487 -5.968766 2.0801816 2.7064598 3.6089847 4.206407 3.2642062 -1.2017139 -6.080387 -1.0506327 0.25659668 -6.3860745 7.708476 5.0396495 -5.456842 3.67262 2.4629455 1.3507078 -3.5543346 6.6817904 8.900798 -1.0145409 1.6558994 -1.9509342 6.9862533 4.6460476 -2.2256064 -0.98636925 2.491821 0.46909624 10.036931 -1.0838575 -5.29052 8.38898 -7.436757 1.3536818 5.154164 1.6822851 -2.1841383 1.314874 0.06060454 2.8199618 10.124607 3.7282257 7.4594617 -3.1307704 -7.61937 -0.54669946 -2.3505793 -0.046679772 2.8338773 -2.3627656 13.817285 3.0875819 -3.2551582 -2.326204 1.5385625 5.047167 4.2266784 -0.45100382 0.6125399 0.2588605 4.540782 4.752056 -2.171566 -2.75802 -4.624342 -0.61513007 -4.7802324 -2.7310603 1.9413075 -1.5657102 2.1199465 -5.975033 3.6845932 -0.10648444 6.174279 3.5216513 1.4372379 2.52288 -3.1177773 4.960123 1.9069269 1.4512 1.6530488 -0.32872418 -0.71135175 -3.0790117 2.496379 4.706819 2.572332 -0.7195828 -0.026036002 2.081803 2.0680604 4.242902 0.3732005 2.296432 -2.4373436 -1.2710636 -0.47146285 4.4575043 -0.65562236 1.5528178 2.5921288 -2.937337 -0.65741676 -4.431294 0.40379417 4.7850366 -2.877734 -3.855551 -5.535684 -3.262129 -0.087352425 2.1114697 -0.44221723 0.97680813 -1.1159185 2.8884606 -1.8893622 2.8456595 5.367382 -0.96283346 -2.5353363 -2.7795653 -1.4118172 -1.1549191 -1.4748733 1.5893975 1.4465599 -0.66919345 0.4339442 -2.6768575 1.1652865 -0.29674378 2.292632 -0.23866542 -4.692741 6.9916205 4.2329884 7.876268 0.30415756 -8.412861 -1.1020749 1.8078566 -2.9838705 -2.6605196 0.23821634 -1.1039801 2.209183 -1.0375309 4.1861553 4.865737 3.7508254 0.45340052 -3.1115882 0.80592996 0.7542783 0.4183591 4.645371 5.185521 0.46622163 -2.2245498 2.9071999 2.5434384 1.3722452 -4.9170995 1.5577736 -2.0221775 4.002396 -5.275467 -1.4616255 -1.730869 2.582487 0.36963174 1.9867641 -5.7219296 6.695278 -0.10780179 0.92351156 -7.1569815 1.3962737 -0.2360948 4.193899 2.768865	1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol is a derivative of scyllo-inositol where the 1- and 3-hydroxy groups are replaced by guanidino and amino groups respectively. It derives from a scyllo-inositol. It is a conjugate base of a 1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol(2+).
25572	-0.3980274 4.5575795 -0.062366486 -2.554597 0.53584075 -4.659794 -7.424168 2.5665634 -2.4703143 4.8776255 4.7258077 -3.9657228 2.6368618 8.618795 3.9311788 0.058952674 3.483752 0.9795693 -8.255475 4.0683846 -6.1380696 -0.27939713 -0.5164957 -6.3469253 -3.8087237 -0.26054668 -1.3425612 10.140526 -2.7249138 -3.2214801 0.8600035 1.5328135 4.1025844 3.2936287 0.85466623 1.1858853 5.2954273 2.1506438 0.33332905 -0.73978955 -4.107156 1.945493 4.420147 -2.1483133 -2.2576373 -4.166162 7.4896097 -4.3858814 -0.69098246 1.3284537 5.0301356 -0.60169053 4.843718 -0.15753901 -1.241849 1.9569037 -1.9333154 -2.2782686 -4.377403 -1.356092 -0.32460397 -2.8098783 -0.23947036 4.280167 0.004209146 -0.31350124 -0.9190767 -1.44479 1.5778499 1.0574603 -2.8547459 3.193823 -1.2636003 1.6919237 -1.2439735 0.74034154 -4.015065 5.461641 4.748067 3.9189227 1.7061467 -1.328645 3.2030427 0.42483795 -0.42539573 -2.407078 3.7119706 -2.635187 8.405696 -1.9217082 -2.0973647 -6.7908053 -0.50388634 0.3000816 1.818154 1.132878 -0.25031313 1.1680396 -4.324598 -0.5449811 -1.756115 -1.8517231 -3.3050704 -2.3913386 3.0566664 1.5777153 -1.2084157 -3.2647622 0.38662088 4.8585663 -3.6070423 -3.4258585 -2.1440027 -3.5678718 5.301591 -2.718015 3.4855373 2.1884813 3.2732768 3.5716813 1.1577454 -1.6066048 -5.4872446 -1.1879623 6.0730634 -6.212384 5.934436 5.011686 1.3259324 2.7756426 3.3523993 0.89324814 -7.865882 1.7801487 6.0313377 3.8352544 -0.61048776 -3.1608908 2.528284 3.4408314 -2.1908362 1.465928 2.0486288 3.8595808 6.7188826 -8.360182 -2.0064924 2.943869 -7.2808313 2.8232443 6.5572333 -3.954707 -8.207479 2.0039358 -1.686005 0.49203074 2.290906 1.3086622 2.899084 -5.1002574 0.0336017 0.54272646 -5.395517 -2.476342 0.4032901 -4.9231954 9.795546 3.3110745 -1.7716517 -3.2459161 -0.9222361 -1.9198128 6.0085125 -1.3768634 3.7148438 -4.8574886 2.015452 -0.17331369 -3.9673533 0.9531281 5.1032157 -0.52382445 -2.8355749 -2.3097582 6.1999497 -1.1451756 -4.9514904 1.9299997 -2.3758762 0.3471149 9.614715 -0.45847952 0.540921 -3.3368862 -1.6294088 -0.63444364 0.661363 -3.021532 0.18137604 -0.44402218 4.106002 -6.62664 3.139894 2.088485 0.3994573 4.5808935 -0.37801084 -0.4214933 6.3918324 5.197053 0.5965582 5.1851864 1.860758 3.9263065 3.2910423 3.429468 -2.1095133 4.1320148 0.191253 -0.88981616 5.9237823 -10.946122 -6.4095883 -2.8980794 -5.1623015 -1.4784832 4.1690345 -1.9996458 1.801092 -2.4136586 -1.0779946 7.1198044 3.004862 -2.0249624 -0.70432925 3.3043227 -1.2099166 1.9901115 1.811643 -0.5488295 0.17832454 -4.596515 -3.0440962 0.021343544 -0.44448826 -0.028667301 4.01668 0.95989776 -4.533723 -0.31757027 1.0595006 5.35496 6.599721 0.28724036 -5.2501707 2.6773202 2.4073844 -5.8713055 -0.8606751 -2.955603 -3.904111 1.1308482 -4.4287066 2.2743917 -5.242928 -3.3334403 -3.319143 -0.98617953 1.6317456 4.4533424 0.32040042 -1.4664428 0.47154605 6.2074656 10.633339 -6.210806 1.4941375 2.7038088 -1.3716187 -1.0048844 -5.6223474 -7.07415 -5.6287 4.703193 3.1198232 -5.3813534 1.0388193 -3.5550017 2.5438778 -0.25481617 3.0022323 2.401099 7.017365 -3.170799 0.9034641 -4.3451524 0.70109266 1.3627812 1.3488501 3.3066897	Ancymidol is a tertiary alcohol that is methanol in which the hydrogens attached to the carbon are replaced by cyclopropyl, p-methoxyphenyl and pyrimidin-5-yl groups. By inhibiting gibberellin biosynthesis, ancymidol reduces plant growth, resulting in reduced internode elongation and thus more compact plants. It is used in the commercial production of a wide variety of container-grown bedding and foliage plants, including chrysanthemums, Easter lilies and poinsettias. It has a role as a plant growth retardant, a cellulose synthesis inhibitor and a gibberellin biosynthesis inhibitor. It is a tertiary alcohol and a member of pyrimidines.
91860417	-2.7521012 5.8122153 3.5026038 -0.27087873 0.72530854 -17.517529 2.0288582 -0.7271442 10.5153265 3.866263 -0.5906831 -4.69747 -7.5353446 4.685976 3.7816615 -1.6227127 4.400619 -7.7226243 -20.280285 9.255529 -4.651026 -14.09407 -9.6657095 -4.783852 -7.577389 2.1845257 2.7661164 4.871943 1.5171728 -6.018652 1.8328133 -1.4839562 3.2340832 7.8509774 14.077878 1.1348426 -4.1756477 8.409344 2.8220565 0.64316356 -9.513257 3.76189 -1.0776534 1.3388937 -3.206098 0.29664394 -0.28162125 5.712321 -1.2045673 18.004267 6.3644185 -2.3008249 8.570698 1.222569 13.384496 0.22230993 -3.0379663 8.4962225 -2.4383204 -1.9439628 4.465403 -6.3731027 1.6812776 4.425059 -5.728406 0.4613417 4.096507 3.5510724 -1.2342583 -6.726419 1.5613424 4.226889 -9.121444 3.4891093 0.2938763 -5.231242 -14.228342 9.245554 -0.9381458 1.7009411 -8.236179 -7.0451517 -4.893903 2.5701547 4.497801 -2.1433365 8.137032 2.2365417 6.9072857 -2.8636944 -1.2964586 -0.3790295 0.18377727 3.8861623 -1.3760152 -3.2869537 8.414808 2.5398564 -0.38352722 -3.1981668 7.9770207 -0.44622266 -12.092664 -0.716269 7.9563146 2.9648066 -1.1668825 1.8736503 1.9121376 4.3502665 -6.6711283 4.659981 2.9798687 -1.982728 12.3157835 -8.447317 -3.3784652 4.862815 8.819741 6.832834 7.771164 2.1749978 -9.815985 -3.6284885 5.3704557 -16.023691 13.742388 7.438698 -10.654059 7.7557883 0.063385814 4.883779 -10.843661 13.569562 18.433413 3.3033304 4.5154552 -2.6536517 14.458909 11.655203 -6.046594 0.12395858 3.2279313 3.9275541 19.134075 -6.9190106 -7.024159 13.852621 -10.860406 1.5955778 7.795208 3.025146 -8.983206 3.893345 0.28858566 4.7237926 15.620547 8.16426 17.078577 -4.321521 -15.95384 1.0527369 -7.6485868 -1.3697412 5.0959024 -2.5385525 23.761301 6.897123 -9.139837 0.22647747 7.0527883 9.7075405 7.485967 -1.773582 -2.4071786 0.81681323 12.203008 11.400011 -2.8725443 -1.1672814 -8.750936 1.4946773 -9.038385 0.3749206 1.3500116 -2.94078 2.5824156 -7.110643 2.3496325 -1.0813993 6.8036776 4.5593266 2.4843717 5.0569954 0.85266775 6.704564 1.728485 1.5980117 1.9822819 1.552204 -0.1418618 -1.682064 4.4807296 10.877142 3.9080217 -1.042788 -1.3622355 0.1777792 -0.062051885 6.449244 2.3461246 -1.7293985 -6.1820164 -2.7358017 -4.2968283 7.596896 -2.6345282 0.23651484 4.796244 -5.388813 -1.4797317 -0.29348037 -1.5379779 8.467896 -3.480579 -8.040956 -8.264466 2.477348 3.441598 3.7281 0.26460582 1.7389762 1.6963668 1.6407659 -2.310881 1.1179405 9.084192 -0.43181366 -11.43793 -5.4012613 -3.0773613 -1.5788453 -1.3376265 -1.8755296 7.4730954 1.8535365 1.3086531 -6.058815 -2.3584864 -1.6958416 3.170474 3.3312511 -5.2334313 5.3067565 5.567305 7.595414 0.33708924 -12.406346 -5.8342023 2.9383245 -5.8786902 -5.271618 1.89013 -0.63827217 1.4325509 -3.1957688 6.542481 4.4008646 8.259334 -1.655598 0.5005607 0.9875789 1.3756037 1.0814248 12.558052 12.680697 -1.2648214 -5.720703 6.4863915 5.8496084 0.10633218 -2.237974 2.233167 -0.13860722 8.389277 -7.747737 -4.6967564 -3.446256 10.187838 3.3643856 4.793342 -5.7690587 15.4875145 -1.4218298 3.537374 -13.252861 -1.9819783 -2.9422777 7.213277 3.9777708	Beta-D-Galp-(1->6)-alpha-D-GlcpNAc is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a glycosylglucose derivative, an amino disaccharide and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-alpha-D-glucosamine.
637229	5.8243256 5.098385 -1.6449358 -3.0621889 -7.2445927 -4.9612646 -4.5696664 -1.2220811 5.939805 10.799459 10.768481 -9.076876 -4.662902 15.878017 4.9597864 0.15150678 18.324165 -3.9752364 -13.839318 6.226014 -4.0304437 -19.257479 -10.963751 2.562301 -9.898089 3.3775756 -0.70707 17.289127 -1.0112376 -11.14751 2.6949067 1.5127325 -3.044399 8.59186 14.454664 0.31981412 -2.4783204 8.101878 -7.5948215 0.01071384 -8.573146 7.682557 19.837254 -6.0466814 -3.8448143 -2.151639 0.3633695 -0.11401681 -3.0316875 5.692611 8.542873 -8.581004 6.461758 0.40985775 2.8038952 14.052386 -2.169691 11.623157 -1.344701 -0.7549462 11.878051 -8.624507 -4.798349 18.70086 -7.5376945 -5.510301 4.747467 6.6671143 1.918184 -4.6312737 -7.907982 0.17420563 -12.480619 -2.1209712 6.984977 -5.811962 0.0887911 13.858898 5.073094 7.899494 -4.964571 -3.049267 -0.78436375 11.420451 3.6778336 -6.999519 4.057999 -7.2511663 13.455415 -4.537737 5.18419 -1.172176 -5.452067 3.6426613 -1.4290924 8.283808 0.56596804 5.9032154 -8.692815 -4.7155123 2.1140325 -14.571081 -8.596813 2.5217369 8.146962 7.9063993 -8.570166 -12.66741 -5.3505154 11.568518 -11.377794 7.8415527 3.3460255 -3.1002204 11.162919 -7.322933 1.0675566 -3.0284839 7.5271935 11.806335 3.656861 5.803438 -5.320052 -2.8453398 12.58482 -14.939769 11.884257 3.2798543 -4.8294287 11.162299 1.139194 2.1575987 -14.163979 2.962654 14.628506 6.8217344 4.6776514 3.8530083 15.347927 11.920486 -7.8542194 -0.36086947 0.25865263 5.6786222 3.367477 -10.6845455 -11.276229 6.5605063 -5.89961 -1.4472555 -6.7269626 -2.6424136 -11.346759 4.363163 7.209153 -1.2711949 7.9511013 6.6873593 10.423263 -6.922606 -5.719581 3.8322635 -7.2263684 -3.671547 -14.637385 0.46052936 14.39401 4.0031176 -10.688741 -6.509547 3.9117362 9.753579 0.8659207 0.71980345 -4.6452837 -3.9841194 -0.75429153 9.539509 -2.5770023 3.091483 -7.513647 4.7037582 -11.778357 -0.67123806 6.7752404 -0.89713717 -10.623626 4.200951 2.8670042 0.8410135 11.463676 7.1247544 5.590361 -8.208599 7.321959 0.96167886 11.066391 -2.2234964 2.7159042 4.0940766 2.8437912 2.6728656 6.615176 13.171313 3.5002015 5.677394 9.041107 -1.4449933 5.7556887 8.02564 2.2570734 -0.406211 -8.549889 -9.799046 5.2885513 1.5402774 0.46632287 -2.7913234 1.6280549 4.1929293 6.295576 -6.5768003 -6.582925 0.1519915 -0.896276 -12.959464 -4.030661 4.2563853 2.4300919 8.69267 -1.4358623 1.9497986 4.874605 -6.451225 1.6098129 3.6708956 4.7738147 -1.3703575 -4.7007937 -16.035673 -6.4408374 1.5234743 -8.12347 3.2635765 -7.8556223 -4.2116923 -1.5437114 8.256454 -5.124394 -9.3651705 3.1889253 2.0940285 -5.337377 2.5146654 0.86475194 11.752771 7.137347 -5.684152 3.952335 0.38931614 -12.499851 1.0304704 -9.031971 -0.29113442 -5.843929 -6.5103154 4.912774 -1.404168 6.5191402 -5.5143847 2.034024 -2.0095491 -4.924194 14.89437 7.5579586 -1.1390375 -3.3459957 3.9741735 -3.1793895 -7.8934793 -15.568437 -4.0852385 0.029640958 1.4440544 -0.24183288 -8.189693 -15.03141 1.3284115 13.823028 6.5083036 7.74408 -4.398251 19.391285 6.014394 -8.091044 -17.955904 2.5818722 -4.936926 3.9592717 10.177286	2alpha,19alpha-dihydroxy-3-oxo-12-ursen-28-oic acid is a pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28, alpha-configured hydroxy groups at positions 2 and 19 and an oxo group at position 3. Isolated from the whole plants of Geum japonicum, it exhibits activity against HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It is an oxo monocarboxylic acid, a diol, a pentacyclic triterpenoid and a secondary alpha-hydroxy ketone. It derives from a hydride of an ursane.
91	-1.1191293 1.9204122 -0.52244514 -2.4667144 0.6078527 -4.3648143 -2.4086955 2.3637874 -2.4471447 1.3929048 1.8102064 -3.7882576 1.0784787 3.1656003 2.1245985 -1.6331239 1.9960814 0.6171088 -4.47422 2.060222 -2.426873 -2.5679162 -0.2059096 -4.7499933 0.6515189 0.5264611 0.3386532 3.522057 -2.286828 -2.4480324 -1.697861 -1.3120633 1.5984106 2.271058 -0.3451799 2.678631 0.89385647 2.313899 0.16851644 1.4188766 -2.2832463 0.66187173 1.6156542 -2.3667362 -2.576592 -0.7419664 3.1019008 -0.816643 -0.46290556 2.982237 2.8631282 1.0860081 1.2178785 2.6234717 -1.0507604 0.23169959 -1.8225396 -2.314216 -1.1265799 -0.47574288 -1.0962155 -1.8927972 0.22043675 1.8796892 -0.3289447 0.44238585 -0.15892056 -0.1830005 0.24449012 1.207474 1.4667883 1.9795836 -1.3229198 0.8137145 -1.3487467 -2.3302145 -2.327375 3.196821 2.3266885 2.9724271 0.55060416 -2.5535202 0.16286221 0.3802556 -0.04128021 -0.82731485 0.26752904 -0.16987863 3.7072904 -1.285222 -0.3679695 -1.6136106 0.21876441 0.5929769 0.6437927 0.08796348 0.11502692 -0.14971767 -3.5114422 -0.16722149 -0.11538328 -1.756067 -3.3798525 -2.171218 1.02886 1.1095371 -0.45052403 -2.1044726 1.0582125 0.6498472 -1.5567943 -1.717438 -2.9329698 -1.1038604 2.1090739 -2.259979 2.7561197 0.46799564 0.27623954 3.6233144 1.2931226 0.18469134 -3.0886369 -1.3017076 3.5989015 -3.621268 1.9313579 3.9535499 -0.16010198 0.24774452 2.929773 0.27495208 -3.4862523 -0.14844775 4.012871 1.7680235 -1.0940833 -1.2873893 4.329625 2.0320349 -2.0031714 0.17427516 -0.09406861 2.6610084 5.716961 -5.4077396 -1.4059744 0.98665017 -3.73248 2.0182335 4.5056744 -2.6966848 -6.584311 0.80979556 -1.5429828 1.2576481 3.2007685 1.5793018 2.3178196 -3.5541267 -3.1933098 0.21732546 -1.0518563 -2.3340678 2.9315333 -1.8021764 5.9304953 1.9889024 -1.5642862 -1.0540228 0.22702113 0.6646687 3.4185133 0.06372809 0.9913286 -1.6451943 4.169709 0.8005904 -3.9626703 -0.8818099 4.2840347 -1.1699655 -4.5631647 -0.2311621 3.5656703 0.81790316 -3.4795277 1.122057 -0.6387864 1.7799311 4.746559 0.6985903 0.036865152 -1.3218293 -3.0612469 -0.14528707 2.4281242 1.1622508 0.46294442 -1.2821897 -1.4642496 -3.8160665 1.098865 2.086364 -1.1268141 -1.1129723 0.5500838 -0.40021685 2.9752953 1.8631363 -0.14359279 3.4482467 0.978036 -1.2409294 3.1655786 -0.44012254 -3.0441096 0.17797586 1.4383125 -1.8285704 0.38499117 -2.4416404 -4.051169 0.52759814 -4.899349 0.5025306 2.178564 0.5502295 -1.4771223 -1.5591832 1.1641871 3.6813684 -0.15755986 -1.7304263 -1.3087821 0.67708695 0.50583136 0.5365062 0.10669233 -0.6288121 0.23859984 -1.5746362 -1.6652597 0.3656907 0.72220767 -2.525929 1.2826824 -0.32591835 -2.3780303 0.9526876 2.3675725 2.934821 -0.13595915 0.15294611 -1.7769806 -0.71461594 3.0790582 -2.5072381 -0.71587104 -3.6312895 0.19794151 -2.9611535 -2.6924078 1.351927 -3.2111752 -0.20566824 0.25623465 -0.51426244 1.0833248 1.1437949 -0.31205735 -0.22065577 1.4921157 4.702015 4.4124713 -0.533461 0.35053688 1.8343805 -0.5480559 -0.60355 -3.8058617 -2.8846524 -1.2863754 1.7719275 3.0920396 -1.629286 2.364587 -0.4063716 3.8187387 0.1662841 2.7708364 -0.010076836 3.3695664 -1.0382383 0.4658733 -2.9340372 1.4542228 -1.287599 2.0869334 2.700614	3-(3-hydroxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 3-hydroxyphenyl substituent at C-3. It has a role as a human xenobiotic metabolite and an Escherichia coli metabolite. It derives from a propionic acid. It is a conjugate acid of a 3-(3-hydroxyphenyl)propanoate.
129900394	5.8377185 4.665514 -1.7593143 -2.8665328 -5.0004244 -2.6262617 -4.9327826 -1.1808623 1.3606355 4.6799183 7.2309594 -7.1788473 -1.0734692 11.811648 2.308765 -0.27523166 10.176483 -1.4646358 -7.8020372 3.9998665 -3.4401739 -8.561249 -6.6963015 0.68235576 -6.488655 0.6354188 -1.0523771 11.539278 -0.23430201 -4.682565 2.7698207 -0.5382419 -1.0444806 6.3606296 10.255519 0.0022555143 -0.2372393 2.68782 -3.1345396 -0.79759383 -5.037513 1.7827035 10.201833 -4.270265 -1.6795866 -3.084574 2.5633397 -1.5981022 -2.3002615 3.28555 6.7431736 -4.4320993 3.5017538 1.1304276 0.7105083 7.6556034 -1.31986 4.9151306 -1.6136627 -1.4511359 6.0000467 -7.134417 -3.3803062 10.921578 -2.8618667 -2.1050498 3.0623798 5.118895 0.45747006 -2.5526905 -4.802048 1.7115651 -5.673913 -2.4155018 3.1551123 -3.6493587 -0.7490771 10.251935 4.4594216 6.561752 -2.3679845 -0.81951296 -0.34040353 7.959788 2.2613313 -5.849783 2.9712985 -5.0843425 11.946721 -3.8897698 2.366478 -2.4253707 -4.40392 1.0815753 -2.2088342 6.3191624 0.26430815 4.1965084 -5.858653 -1.5771645 1.4243952 -9.270726 -6.1661935 1.430289 5.9812093 4.528922 -4.4931026 -7.0693345 -4.2562695 6.508358 -5.7467055 2.0252905 2.9502597 -1.1681556 6.956776 -3.4358935 -0.066400945 -1.5798137 5.570578 7.2390504 1.6450889 2.100982 -3.9772866 -0.7712536 7.6008077 -9.94879 9.328797 2.8102274 -2.0740283 6.207495 2.045584 1.490001 -9.553853 2.8815742 8.666699 3.7071354 3.0540297 3.1217365 6.5431805 6.6905565 -4.3416014 -0.08182776 -0.06492481 2.9058714 1.4113164 -4.5678263 -6.5956616 4.5286503 -2.9929097 -1.2066823 -4.106199 -1.9963893 -7.9301453 3.199716 3.74504 -3.0461423 3.431456 3.442386 4.0824084 -3.890963 -2.5906293 1.4646991 -5.076098 -3.7060137 -8.148789 0.0663443 8.885772 3.0363612 -5.0373335 -5.0387616 -0.6008028 5.8509727 0.7462188 0.31530714 -3.8997612 -3.0209146 -2.3982244 5.28231 -2.838047 2.1937068 -2.0664425 3.3705652 -6.249674 -0.052412573 3.7257383 -0.72095275 -4.9454665 3.1227703 0.73276424 2.4374592 6.4571652 3.7941291 3.1726036 -5.052379 2.9984572 -0.52078825 6.033384 -1.7672374 1.4601737 3.6023262 3.9097476 0.82282263 3.301023 7.8503513 2.7780905 3.4013052 5.1107 -2.7059238 2.7303488 4.972494 1.0787346 -0.7556412 -4.7265344 -4.2319264 2.0148237 2.10516 -0.09219739 -1.8017931 -0.20853275 2.1069617 4.8654766 -7.4710875 -3.6807797 -1.5680778 -0.65215534 -7.3976603 -1.4409055 -0.079241425 1.9947584 3.840866 1.1143996 2.1260326 4.595115 -2.8268373 2.702268 2.1187754 2.5990715 0.26733854 -1.8677261 -7.8850474 -6.011659 -1.340031 -5.491572 2.4729226 -4.7585254 -1.9082227 0.5410231 3.7259612 -4.2566733 -5.587056 2.1615734 3.1100035 -0.61733955 0.5273628 0.09691935 6.7096486 3.8906069 -2.843057 1.8037009 -0.7360538 -7.2044234 1.2901483 -4.898745 1.5727224 -4.4239373 -4.0631094 1.8318669 -0.6289295 4.4075174 -0.19584769 2.3949459 -3.2407072 -3.5548463 9.150906 7.3573093 -1.8987036 0.4880795 3.5751326 -3.0401201 -5.3360167 -10.096989 -3.5141008 -2.2978892 3.6518087 1.5655203 -5.2806 -9.953816 -0.17858532 7.0968523 3.1226234 3.553452 -0.47633642 11.726287 1.5545249 -3.7113838 -11.918544 1.7441986 -2.747709 0.3239341 6.094959	Rubesanolide D is an abietane diterpenoid found in the medicinal plant Isodon rubescens that is 7alpha,8beta-dihydroxyabiet-13-ene in which the 20-methyl group has undergone formal oxidation to the corresponding carboxy group and condensed with the 8-hydroxy group to give the corresponding gamma-lactone. It has shown inhibitory activity against biofilm formation of the dental bacterium Streptococcus mutans. It has a role as an antibacterial agent and a plant metabolite. It is a tetracyclic diterpenoid, a gamma-lactone, a secondary alcohol, an olefinic compound and an abietane diterpenoid.
71447	-3.324294 6.9277816 -5.729135 -3.30769 -1.9163274 -12.031211 -6.72437 2.1230948 -3.220384 4.5884 5.5090523 -7.7589893 -0.4125217 4.787841 0.845905 -3.9230433 5.39579 0.45893276 -11.288909 6.367162 -4.3982706 -7.213123 -3.4716136 -4.9814577 -1.7272956 -0.20053098 1.1347597 7.541469 -1.8225762 -9.609939 -0.37538487 -3.4201345 2.634541 7.6839743 4.1586847 4.7178407 0.63851476 0.99210066 -3.2758322 2.724615 -5.8721137 6.2721176 6.627846 -3.0132623 -6.857474 -5.175852 6.583042 -2.1734133 -2.4016044 2.6241133 10.783726 0.48028028 4.8639007 2.536737 -1.301681 1.8188834 -2.235289 -2.9952462 -4.426398 -1.2490335 1.6655749 -2.0638168 -0.13226804 6.517304 -6.9009323 4.601553 3.3911533 4.722169 -3.3401477 3.4168959 -2.0516553 6.8863735 -8.781121 -1.3840127 -1.9886271 -5.165658 -9.662941 7.9928136 6.640494 12.465685 -1.4606042 -5.8416677 1.0090116 6.148493 -0.5809337 -3.596815 4.3064194 -1.2418563 12.353799 -3.2129197 -3.8140395 -7.025256 -2.623275 7.1359596 -4.043536 4.422797 2.8037071 1.2495388 -8.2509775 -2.0533457 1.066565 -7.7562213 -8.392467 -3.1123414 7.6520205 -0.254337 -2.6537127 -7.4625196 -2.4735901 5.497561 -3.8594172 -5.6942577 -7.2855377 -3.8066022 8.72115 -5.375622 6.601283 2.5887268 2.6166134 7.5752583 1.2392583 -3.3094814 -7.1708736 -1.6849087 12.093393 -11.856766 12.3445215 6.218647 0.8160123 4.4748163 8.360353 2.858953 -11.557882 8.099671 13.430208 2.401115 -2.2696764 -4.140109 4.3732195 7.1387553 -2.8490245 -1.4136069 -0.5174249 4.78438 16.98057 -8.487492 -4.421364 7.27646 -8.300735 -0.9671358 10.862294 -6.9557242 -14.327984 3.6890965 -0.012700586 -2.4599638 8.597324 1.9352272 4.105474 -12.69837 -6.2173448 -0.99387616 -10.651463 -2.7008612 1.1579951 -4.3016253 21.885807 7.959162 -8.368069 -7.9054446 -2.0736141 1.5458717 11.401484 1.6839396 0.92047536 -7.8541746 8.446338 7.051017 -8.276463 -0.38282016 6.3005447 -0.05923375 -8.924159 -3.7718544 3.8534486 -0.9595578 -8.369965 4.839255 1.3873184 -0.48327738 11.814739 -0.85152406 3.1879854 -3.8711784 -4.596846 -2.4829016 7.050753 0.90905017 -0.5843404 1.1651719 -1.2353725 -12.840058 2.410425 8.634651 2.1032531 1.4642218 4.934755 -3.7040298 8.126567 3.5956273 4.981445 4.7518473 2.099011 2.3210847 4.5025687 5.3604217 -5.12252 2.3233564 -0.017285682 -2.648985 5.253636 -9.850627 -7.600384 -2.6499584 -12.563994 -1.8565121 4.0007715 -0.8340973 -3.0115502 1.3283324 4.8636627 10.9346 1.0904237 -2.8303628 -2.0935702 1.4597292 -0.7737388 -1.5610805 -0.8596841 -4.5318236 -0.6129762 -6.318016 -6.230567 0.12525593 -1.1305736 -5.7790604 3.417431 -0.5860777 -7.4415765 -0.16149104 7.0012555 10.075855 -1.7277387 -1.2026789 -4.8807354 5.412804 6.9347224 -5.95432 2.2639434 -4.9168406 -3.587716 -5.8288565 -7.779987 0.70768696 -5.383959 -4.423017 0.05256623 6.1975303 5.3845873 3.5124307 2.3494623 -3.6879735 2.2866297 11.1256895 12.346027 -4.6442175 1.7826029 4.1119537 -3.5692873 -3.0226195 -11.988082 -7.8175726 -5.323425 9.782362 5.9957175 -3.8844037 1.3618115 2.1743686 7.6963816 -0.0053889826 7.024019 -3.209937 12.135621 -1.779726 0.49932036 -13.182212 3.4539456 1.1627114 2.4123952 7.6253676	Talampicillin is a penicillanic acid ester that is the 1-phthalidyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It derives from an ampicillin and an o-phthalaldehydic acid.
192731	-2.9833674 1.8346312 -4.9221487 1.0714275 -2.7254357 -2.1514757 0.2002747 -0.47806895 -0.71711034 0.49831107 -1.9300691 -7.401655 -0.5181745 2.5201075 -2.7449799 -0.2623862 -0.9723256 -0.25609323 -5.585673 0.1464118 -4.591658 -2.3092613 -2.03153 -3.2437155 -3.0369568 1.2783961 0.5806234 5.1043243 -2.9095385 -2.8717215 0.5485311 -3.2604756 -1.1373397 3.9396408 4.85633 1.671704 -3.6454706 -1.5478288 -4.3048763 1.4203295 2.695207 -0.70475006 -3.0571306 -1.7388016 -5.6989546 -3.8750136 0.8446123 3.9852915 3.5389585 3.6498291 1.0890363 -0.5208557 1.4313636 3.1502874 -0.64330304 -1.2235112 2.0021408 -0.9272263 -0.97843015 -2.4379752 -2.1791778 -1.2359765 2.1981475 5.085275 -2.7891858 -0.854039 6.4521527 5.655157 -0.051975526 -1.9630489 -0.70583767 4.1935687 -5.3840265 -3.855656 1.371196 -3.243465 -4.471258 5.1494994 3.9032998 5.34264 0.43542218 -0.6374984 -0.04082904 6.2245297 1.2090609 -1.0297292 2.0073276 -0.58943504 6.7305827 -4.2394247 -1.4983143 -1.1473262 0.27910906 0.3017986 -2.8705583 5.7043247 -0.5383219 2.2102726 -1.7815613 0.5259345 -1.4063919 -1.7645133 -4.135898 0.5547166 5.029306 -0.21350059 -0.25630566 -0.79246867 -1.5718758 6.323932 -2.876484 -4.805462 -6.0175934 -1.0213827 2.322046 -0.42942563 2.4604855 1.3152778 2.2445254 5.240378 1.5618315 1.0210446 -4.6164327 0.035712525 3.0812216 -6.518293 8.394465 3.6095166 0.7110743 4.405565 8.143149 -5.6710587 -4.68631 3.318332 5.125506 -0.46264076 1.9352181 2.151632 5.67661 4.2697935 -2.4884386 -3.072321 -2.3187144 4.6700683 5.3994594 -3.4119945 -1.9496349 3.2602592 -3.5784843 -2.1622744 -1.11655 -0.99941885 -10.484704 2.5264683 1.315689 -3.9201248 4.6329455 2.0425873 3.1729124 -4.3975816 -2.311115 2.3393397 -6.696234 -3.3257508 0.8157077 -1.9509529 4.7180767 4.37738 -2.7254434 -4.284031 -3.1568549 6.2401447 2.006901 -1.2837858 -1.9584365 -4.750353 1.6429328 7.5885425 -4.2663546 -2.6653273 0.13426934 0.06931199 -1.2452393 -1.8854306 4.1210213 -2.341599 -0.16193771 4.819973 4.4373345 2.5906072 3.3014421 5.166371 1.3637302 -2.6768785 -0.6355243 1.1378251 1.4683405 2.627143 1.0513917 0.779242 0.13436355 -2.9570248 2.6384692 5.768822 -0.18559386 1.2960259 1.7760773 -3.6728525 0.28722528 -0.34092888 3.4665506 -1.2546821 0.54121643 -1.2547534 2.005561 1.9962018 1.1230031 0.1680467 -2.0802724 -0.14695509 1.619661 -5.7501082 -2.3867006 -0.055389043 -7.758068 -2.4405155 -0.2919265 -1.3568649 -3.5842605 0.979664 1.0541945 2.5121872 -0.5426913 -1.0108792 2.1784725 -1.892985 3.7064507 -0.23232037 1.0060682 -1.3485631 -1.2460153 -0.7754334 0.5321515 0.09700753 1.6446536 -1.3078618 0.17268841 -0.64059544 -0.76751924 -0.32312262 6.4290967 1.7544372 -2.99364 2.6559784 -2.683495 1.2984204 2.8060968 -2.56865 -1.2872416 0.8586063 -0.3389398 -2.882445 -5.7082033 0.9367145 -1.817048 2.1108804 1.2894982 0.7360413 3.1167476 0.9349755 0.97625065 -5.2443223 -3.4510295 2.7792988 3.1039743 -2.3129566 3.4606187 2.330789 -0.25256908 -4.9529424 -8.385553 -0.5757729 -3.0848076 2.972753 6.1463666 -2.2389247 -3.527367 1.9218137 6.279442 1.1185966 1.6230386 -1.7803662 6.2866416 -4.0406027 -1.6893702 -4.142963 1.2566721 -1.7268407 -1.9340377 1.7337272	Cyclo(L-leucyl-L-leucyl) is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl groups (the 3S,6S-diastereomer).
87532101	0.046980705 9.642654 -0.4141076 -0.094285 2.5594277 -11.965071 0.6031749 7.3218164 6.1418443 2.6722445 3.37757 -8.344418 -1.5653446 8.603613 1.3938074 -3.639239 4.310629 -0.987736 -18.182062 9.860388 -6.679493 -9.556828 -10.201747 -6.5263844 -6.550085 2.1856422 1.6600337 5.55647 -2.4502263 -6.708761 -0.17176639 -0.24602331 4.4445066 6.745581 9.256483 3.812496 1.716443 8.207231 -0.38452092 -0.10813613 -5.527353 2.621 -1.5464946 -2.5154576 -8.416674 1.1041124 3.1195018 1.782709 -1.2261155 5.820026 8.018757 -1.6463878 4.6551595 5.571164 7.280576 -4.283118 -1.0289168 -0.95357955 -5.438274 -3.682425 1.7476774 -3.5102437 5.3785806 6.1454244 -3.9221103 1.516994 0.43588224 3.9247608 1.4152368 -1.4517081 1.8828646 3.9747894 -8.141851 2.8139818 -0.15706062 -0.965637 -8.6743145 6.470575 3.2957954 4.3787208 -3.0614924 -7.535644 -0.8255465 3.953185 -1.060391 -1.9023702 7.347272 3.7788563 6.5387783 -4.799595 -2.5485482 -0.057058994 2.7271545 1.7282733 -2.3710444 -0.17089018 6.31612 -1.8394661 0.125673 -0.8877661 3.1771512 1.964267 -11.581776 -1.4660227 4.2306576 -0.8201954 3.2409246 -0.62664145 1.8899237 7.259889 -5.549899 -1.0803487 -1.6619638 -1.8475534 7.737423 -4.2777047 0.340474 0.32379705 4.676672 7.840241 7.4893312 0.05101703 -12.920135 -2.1526227 5.479547 -10.042506 12.691706 6.187986 -2.8565555 9.51402 6.113387 1.5929718 -9.659655 9.442831 17.108976 0.17465521 6.4459634 -0.49730825 13.06742 10.722429 -0.76470315 -1.7000492 3.2481174 6.3162446 14.421359 -5.9307775 -4.6516595 12.62636 -10.005654 2.4257283 9.25654 1.2101675 -14.738042 0.13357203 -2.403641 3.1838455 13.364816 7.5790305 10.600279 -5.802861 -9.930698 -0.8680868 -12.581715 -2.4651299 4.866252 -7.2645926 18.384518 5.1556177 -7.056738 -2.0262744 3.2560976 2.9502406 9.298611 -4.1119266 0.69433814 -0.9923902 11.002091 5.8677254 0.30143178 2.08309 -0.88618517 -1.1835011 -4.1328955 -0.6574868 7.0160418 -2.3989363 0.65750694 -3.5410967 1.2886593 -2.5011218 8.635151 3.9051847 0.87126917 -0.7743497 -3.4334688 5.9786344 2.0775237 -0.7344376 -2.0037725 -0.92517334 -2.8769608 -5.694855 5.5190916 7.327482 3.3305638 1.8528513 1.3966677 -2.2837741 4.3802857 6.6113553 3.2739065 3.3025854 -1.6971807 0.7157198 1.4956361 4.296551 -2.9006467 3.5000002 4.2247276 -4.071123 -3.1678646 -5.7091913 -4.0984306 4.314154 -6.332895 -6.3595767 -3.4322686 -1.1735005 1.1348528 -2.489992 -0.6775245 3.5989308 -1.8008262 1.418329 -3.506004 -0.44607034 7.031366 0.08769806 -3.0415132 -1.8745375 1.9958942 -5.296494 -4.6894994 -1.341556 5.7085257 -1.8633265 1.8667 -3.486729 -1.5176425 0.5434735 6.4670424 4.2347207 0.42074546 2.6301062 -0.3592164 4.016876 1.9356405 -11.85608 -3.9780064 -1.24185 -2.003762 -5.7390575 -2.4874125 1.656151 -1.1722567 -2.132325 5.0108423 0.96363616 3.066901 -1.7220931 1.5020928 3.5807931 4.5951505 -0.3098234 10.36199 5.776326 0.9993572 -5.6349463 0.8382446 1.2168827 0.26744002 -5.793578 -3.8444996 -0.32472393 6.4225264 -7.4536424 -1.0942538 -2.549499 7.161386 -0.93020654 3.5955205 -5.764853 11.453547 -3.4569955 1.6192737 -7.5833454 -2.6294036 0.35786074 5.175416 4.8797507	5-carboxymethylaminomethyl-2-thiouridine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having 5-carboxymethylamino-2-thiouracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It is a glycine derivative and a pyrimidine ribonucleoside 5'-monophosphate.
60715	4.4292426 8.581209 -3.177985 -7.3192096 -3.2834747 -4.1407375 -8.337089 6.0765443 -5.9201117 2.469884 4.0060496 -9.561894 -4.843835 7.323519 -3.4400065 -1.3171542 8.109675 1.4694235 -5.174843 6.5329127 -6.329375 1.995896 -11.615506 -12.594706 -0.34627944 0.121747285 2.5919726 12.068742 -7.51292 -5.162298 -0.18652661 -0.061554894 -1.3520631 8.026074 2.2102828 3.4590075 2.7489433 7.311885 -4.036612 1.554703 -8.995026 -3.5570114 5.3265686 1.5116097 -6.6298213 3.7647724 4.608253 -6.4596953 -0.9143271 0.20897736 4.7816076 2.3120441 1.7716616 0.93453807 -3.6157699 1.7585803 0.27383927 0.636387 -3.1953778 -3.8830028 5.932696 -8.555969 0.914732 10.517083 -3.429837 1.7497964 -0.00570371 -1.8676555 1.8407174 2.227966 2.5649798 1.2580596 -4.2275653 -1.9585047 -1.5995395 -2.5310338 2.388731 10.269216 7.2252884 7.440081 -7.4331255 -9.440894 -0.0958249 7.0572286 5.660902 -9.849254 1.0548613 6.3139176 13.070534 -6.3468204 -3.6235018 -1.6330163 -2.340797 1.6358035 -6.7620206 7.9971075 -8.403077 -2.0210056 -5.1135373 3.9357038 1.706797 -6.9336114 -9.050685 -4.7546782 -2.5115812 1.780112 -4.6876545 -0.10207046 -2.7711122 6.0168943 -0.83179235 -2.3681724 -4.954211 -0.43097895 9.243234 -6.0615935 -3.2603304 4.6561713 3.5203507 7.260513 -0.7467275 0.83684146 -6.3567734 3.8561418 2.0876682 -7.210923 9.209744 10.939798 0.61327755 3.8127477 4.8444443 -0.87923145 -15.083821 8.215614 9.259974 0.17610823 1.7874835 3.1598372 11.9345 1.5642806 -4.261097 -0.3728002 4.1828766 5.607101 7.6444554 -7.186977 -7.9025245 10.983007 -3.601515 2.8459883 2.6362307 -3.2834206 -3.7512972 -0.66606486 -1.93313 1.5722531 4.8742414 7.0609865 9.43761 -0.921767 -9.797516 -2.6956646 -12.363708 -6.350182 -4.2277412 -10.112324 16.299772 4.810892 -1.863318 1.4517212 -2.3563702 -1.4679378 7.5953097 -1.7332737 0.12929575 1.8559343 5.9637356 7.3955984 -8.821433 -1.7207991 6.2606606 -0.90740144 -5.8330026 3.957158 6.8516088 2.222682 -0.26788443 3.9449234 -0.4524062 6.5661316 12.068908 0.9702729 5.3987765 -2.5326834 -5.69825 2.1639404 1.1623323 1.3376755 3.3770907 0.6931733 1.4489005 -0.41329756 -0.0356192 3.050462 1.8696632 3.2637548 6.7805076 -2.389951 0.88786626 6.4045 6.0057936 -1.1886108 0.4218449 0.5019636 8.612993 -3.7471478 -0.55740714 -8.749754 -0.5100907 2.2618084 4.882909 -2.1997755 -6.536916 -2.377004 -9.403973 -3.0607738 -2.3781667 0.6589714 -4.150211 2.7384572 -0.48049945 -2.8353465 -1.0342854 -1.4892278 4.050188 1.979345 2.30722 2.8237038 -2.2200592 -2.6511567 1.6873095 -5.8607364 -8.95157 -0.033682376 -1.8002192 -5.0914664 -0.024562359 3.501287 -7.987394 0.7235112 15.412795 4.3799353 5.1771817 0.57070374 -4.8421307 0.5053603 6.887679 -4.8058624 -1.7411827 -8.15062 0.51218504 -4.627308 -2.9058723 4.116296 -3.1865385 0.04928285 -0.83569264 -4.2825284 5.029833 1.3486677 -3.9892344 2.1799228 0.5046199 5.2085342 11.862945 -2.3795185 -7.9793663 -5.101847 -12.341693 -3.4128535 -10.372643 1.1576891 -1.8928714 -1.296309 4.189516 -3.1987088 0.80435085 -0.57152784 3.177857 -2.5464833 5.895837 -6.2555075 12.496706 -6.6625 -0.62555814 -10.851564 -1.1421156 -1.1387919 3.9930775 4.5231795	H3HP-DO3A is a tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as a 2-hydroxypropyl group at position 10. It is a conjugate acid of a HP-DO3A(3-). It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.
7802	1.3118154 0.84293735 0.5267509 -1.745851 0.0989379 -0.718252 -0.6499722 1.5147446 -2.6411977 1.6561846 2.7385094 -3.026084 0.89013314 -1.1850727 -0.9020138 -1.765949 0.5921828 0.4337669 -2.2733436 0.17973498 -1.620295 -2.2993224 0.31878918 -2.95814 -0.25451234 1.0786959 0.56674224 2.309781 -1.5165749 -3.0623977 -0.12753749 -2.4455466 -0.9445301 2.3455448 1.281636 1.9381334 -0.5081991 3.550898 -0.05880928 2.881505 -0.85887843 -1.094679 0.52592695 -1.3046036 -2.7345662 0.5173727 -0.30375075 0.44443095 -0.076148495 2.087004 1.9420133 0.78076947 1.3181541 2.1334486 0.57443327 -0.94480073 0.9909831 -1.3144432 -0.2061521 -0.7239827 -0.13811478 -3.2016544 1.0917412 3.9374638 1.0166987 0.4546141 0.29846275 -0.598495 1.3535066 -0.004247993 -0.3150066 -0.12097561 -2.1535892 0.92640895 -0.2188636 -0.13320935 -0.8670531 1.4058937 0.56963086 0.280424 -1.3111966 -0.8400595 -0.08252159 2.4862657 0.92665714 -0.57686716 0.72041786 0.5333867 3.4296026 -1.3730344 0.62784934 2.6843476 0.7780928 0.7061641 -0.025192574 0.9767287 1.0871369 0.13223678 1.474484 0.38031244 0.7342324 0.20172162 -1.398872 -0.5415379 -2.577444 1.3137107 0.22482312 -0.92457 -0.06644042 2.9764385 -1.5664546 0.2813856 -3.379315 -0.67513084 -0.06489865 0.43437237 0.32178488 2.0761323 1.1041443 2.110324 2.7305603 0.47574452 -1.0368235 -0.67956436 1.0360402 -3.4154768 2.5528288 2.8754077 0.8570112 2.3890564 3.6185126 -1.1309621 -2.9043202 2.5786748 1.935112 0.011350431 1.001839 1.0003245 4.6177096 1.4218434 -1.5004014 0.6497021 -1.2848967 1.3043904 2.4115205 -4.4543376 -1.2112411 2.2873032 -1.3665655 1.414052 -0.44813275 0.50482917 -2.9245744 0.62268543 -0.8093247 -0.0043667797 1.736991 2.4365485 4.176306 -1.3502678 -3.8748794 0.48554397 -1.7204471 -2.270445 1.6988156 -0.58349574 2.0888212 2.401172 -3.119497 1.9271121 1.7807671 3.4190874 0.34566393 1.624114 -1.0482678 0.07529217 4.0673985 2.5947309 -2.5447907 -3.499029 0.9500877 0.59668314 -1.9865081 1.0988411 2.6030164 0.90726465 -1.7619935 0.99598914 0.06683116 1.9467525 0.7499416 3.3349082 -0.005833417 -0.28072643 0.10334808 -0.40459156 1.5317369 1.8022559 0.66635853 0.43250084 -1.754716 -0.6765616 0.80830956 1.5671098 -0.12532195 -0.98177767 0.33822054 0.61041415 0.22631653 1.5160489 -1.4360195 -0.4187428 1.9592798 -2.2882185 1.0259558 -0.1475594 -2.0500169 -1.9530095 1.4802359 -0.7149332 -0.9544584 2.8782785 -2.1354947 1.7724129 -4.788374 1.5371684 -1.0688754 0.8886424 -1.9324039 0.56470793 1.2397488 0.39245296 -1.5358095 -2.4427989 0.8549955 1.0195006 2.710406 -0.5335652 -1.6224285 -0.591835 0.043188386 0.52186877 1.126818 0.28848457 0.5161349 -0.50020045 1.006805 0.04569429 -1.5729556 1.3692857 2.112284 0.28749514 -0.7935229 -0.33615977 0.32242218 -0.92574096 1.979741 -0.29234913 -1.2966471 -1.8319505 1.0158474 -1.7191219 -1.0959959 -1.2699282 1.7189827 0.8552022 0.24941719 -1.7216928 2.2613873 -0.9277222 -0.54725647 -1.5461277 1.5171129 1.0932884 0.3142803 1.470757 -1.0522047 -0.49437034 1.51376 -0.61433345 -1.9453346 0.8558959 -0.15206583 0.16211954 2.1119308 1.1918205 1.2644747 -1.372658 1.6302752 0.8906361 3.0467408 0.95321614 2.1445477 -0.8873255 0.81547624 -3.2639205 1.0565382 0.3282699 0.51023126 2.273818	Heptan-3-one is a dialkyl ketone with butyl and ethyl as the two alkyl groups. It has a role as a biomarker and a metabolite.
91850151	-2.3271272 9.6331835 5.842348 -0.016983327 0.92930377 -25.047787 2.4111874 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.138479 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.5018768 17.737724 0.6898062 -5.222905 11.170491 -4.5837936 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.726791 -2.313675 -10.260453 0.9962612 5.9700804 -9.684479 5.723725 1.2086356 -8.1484165 -18.997438 14.477347 -2.0348856 2.1492689 -8.80338 -8.832501 -6.049773 2.815163 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550178 -0.08778374 -4.3583045 11.021787 -0.6258317 -16.698606 -0.2112723 12.198044 5.784292 0.05041629 3.8765006 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214168 -0.7663039 4.587366 -12.976499 18.285799 26.465324 6.083322 7.5749354 -4.065649 17.140242 16.221905 -10.916314 0.7550254 5.993005 4.4381948 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.432088 12.275757 4.8924313 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.7760358 -9.642931 -0.6868724 7.0062685 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892765 -3.8947146 -3.8307428 2.0962121 14.1577635 13.696691 -2.9476357 -0.74036986 -13.8894005 2.8463151 -12.124667 -0.4190532 1.3232124 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.7425303 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.1850421 2.4733727 2.5199404 -1.0915827 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.170643 10.499932 2.9981654 -2.3677127 -10.28207 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391006 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862262 14.385743 -0.6558532 -16.43756 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.56999 3.8585746 3.9902976 -8.913228 6.918749 9.767643 10.81221 -0.49395967 -18.430035 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.2677956 0.45074916 19.15846 18.623842 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264684 -0.6336344 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-beta-D-Galp is a beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta- configuration. It derives from a beta-D-Galp-(1->4)-alpha-D-Galp and an alpha-D-Galp-(1->3)-beta-D-Galp.
53344646	-0.55493164 7.8480983 -4.954781 -8.0627575 -0.7371221 -15.365455 -14.738108 7.65019 -1.8022816 6.583982 17.334116 -18.178965 2.5857072 27.359022 16.301962 -2.5346677 15.858176 0.75560296 -25.477196 11.401259 -9.283074 -15.924412 -2.9070818 -12.482416 2.689384 -0.050074056 -0.5193938 20.380476 -6.8593187 -8.016793 -1.1868653 -0.5557509 8.047589 8.241292 6.3641376 7.839505 2.7063413 5.8130436 0.35722995 -3.3915088 -3.7474241 3.203834 4.9507694 -15.844168 6.845148 -5.4669385 17.527496 -9.823309 1.739183 14.825161 15.164731 -2.2323565 7.093395 8.123275 -3.9223313 6.6924214 -14.771536 -8.1553755 -6.414093 -1.1679988 -3.7861514 -6.039622 -6.5564914 4.85538 -2.809488 -0.45725822 2.0306184 7.2335625 -2.839551 7.39783 6.267407 -1.5846057 -2.8056118 -0.29792747 -4.439673 -11.461172 -14.728064 25.179546 19.531977 18.297796 3.0761783 -8.536108 2.5588636 2.7637756 1.9762702 -2.769267 -0.47099867 -7.922849 23.674404 -11.449037 -2.4707606 -14.638457 -2.5518494 -0.48860922 3.2532313 2.7977014 2.6864948 2.8931327 -13.739571 1.2656289 -1.9671047 -20.478678 -16.682537 -2.8724778 14.411088 3.9016771 -1.7217247 -13.075192 4.7385936 -3.1999564 -10.837601 -1.6604984 -5.0197473 -3.8078988 17.26954 -11.38454 2.5302386 -3.9366703 7.0902033 19.758665 10.416391 -0.27487603 -9.662513 -5.628206 19.802696 -17.312082 12.326432 11.8916025 -8.9966545 6.036074 6.940479 3.518794 -17.35476 -0.37277812 23.419252 13.423359 -3.3283708 -9.309476 8.445505 20.241728 -8.003618 -3.784901 -3.9177918 11.982558 19.665674 -16.252907 -4.663734 1.2647393 -15.066328 0.24005854 16.175219 -8.370559 -30.905603 6.3818126 -5.852417 2.4494386 11.63062 3.9808426 0.080391765 -18.70964 -5.205296 2.699602 -4.201298 -8.316997 16.440346 -4.583649 21.964556 8.76283 -5.5374947 -10.697046 -1.5539613 5.6999245 12.910154 -4.5815387 1.2652928 -3.6256616 7.0207367 2.7477348 -7.466023 9.438531 10.166216 -3.093831 -21.258698 -8.627979 7.7908735 -5.288907 -14.792629 7.944924 -3.0601609 3.34154 13.722088 -2.0473893 2.38269 0.5305785 -12.858968 -3.4630616 11.145534 -5.5206523 -3.6468565 -2.7776396 5.2425814 -18.43892 4.7731137 7.6823773 -2.336943 1.7010901 -1.082845 -7.105678 12.329346 4.6606655 -3.2879848 15.6255455 1.3083098 -2.046093 10.132411 1.9862623 -1.5261158 6.902711 -3.8375745 -8.884931 4.444133 -17.63077 -13.887782 -5.977119 -11.432979 -3.93542 16.18107 -6.8297033 5.2536945 -11.029721 7.9421883 19.574945 10.1620865 -7.695659 -9.025962 -1.7194539 -5.6502676 2.627011 0.9616131 -10.110115 -1.3574537 -14.325652 -13.543855 1.9256939 1.411555 -5.029436 7.1142855 1.5221592 -7.391421 1.9919772 3.3132873 14.349396 6.227411 0.59668314 -7.088254 -0.8836494 8.852691 -12.42525 3.5631218 -15.201368 -3.31817 -11.086086 -14.196893 9.726924 -20.774189 -1.248262 -0.21407326 0.74366736 1.2784324 11.518598 7.0710707 -5.738047 -2.638614 24.532406 19.310795 -6.2319508 9.22629 13.540526 3.724798 -3.9452343 -22.257425 -13.551214 -9.641305 15.673069 11.019311 -13.224464 2.3685348 0.70664406 18.689451 7.9122434 -0.48807955 2.6048796 17.155449 -1.0075871 3.1914923 -12.461576 7.8597155 -4.6597915 2.9787333 11.046264	Mucusisoflavone A is a hydroxyisoflavone, isoflavone dimer obtained from Ficus mucuso. It has a role as a plant metabolite and an EC 3.2.1.31 (beta-glucuronidase) inhibitor.
73332	-1.685176 4.1756363 -3.9114785 -1.201892 0.51631737 -4.4306087 -7.951812 2.623779 -3.192535 2.3166442 4.5904765 -4.8694887 -1.8429705 7.3383822 2.9916458 -0.12854971 4.029031 1.8862925 -7.7623625 4.528817 -7.1581492 0.17598271 -1.0989312 -4.736208 -0.6164669 -0.33854705 -2.142059 6.3847404 -4.55184 -2.5888922 -0.44832864 0.38817313 3.562793 4.835994 0.61901826 1.3121724 1.8184274 2.4957843 -1.1372526 -1.726824 -3.0967455 1.9833983 2.6519256 -0.06611495 -2.0538414 -1.131313 7.4259787 -5.116609 -0.9383365 2.1321828 2.9579093 -0.14377357 4.1289234 0.8294205 -2.9535732 2.3934405 -3.9381156 -0.82998466 -6.9694295 -1.1470693 1.4756297 0.24328941 0.38859117 3.2458348 -4.156564 0.4556782 -1.4473566 2.849193 -0.11693528 0.47337988 -0.89289796 3.171581 -2.3875864 -1.6705967 -0.99094176 -2.0632126 -3.6702213 6.8700514 8.189447 8.046768 0.6339606 -2.659608 0.7159771 3.0971045 -0.525246 -2.8981225 0.92153054 -1.3992417 9.23699 -2.8511348 -2.3861785 -5.4048347 -3.4757476 2.0914958 -2.6216567 3.8514209 -1.8238565 -0.85390306 -5.148779 1.1687102 -3.5168145 -4.361791 -5.8985944 -1.5168273 5.1909046 0.15598002 -0.91779596 -4.9067755 -0.909794 3.4083028 -4.7206917 -2.4128308 -1.3412576 -2.812748 8.610962 -5.812596 2.8955593 2.9566393 2.3177814 6.983096 0.9076279 -1.2520534 -6.7567153 -2.385012 8.610741 -5.8610525 8.820827 3.756283 1.5439999 3.8077161 3.807547 0.30623642 -8.156174 4.08093 7.955681 2.2724347 1.2946882 -5.4595175 1.3236601 6.674197 -3.1792974 -1.2505988 1.8653209 4.1030264 7.2089543 -3.0180218 -3.8290203 4.85922 -6.6666064 1.2185987 6.7737813 -3.60345 -6.462828 -1.1749393 -2.1971834 -1.7336087 4.4786253 -0.70643526 1.8948407 -6.0548463 -0.9526843 -0.96630394 -9.050416 -0.74280745 1.6392517 -6.0159855 9.403416 3.0437574 -2.7996721 -4.4523144 -1.528138 -2.501005 6.7761145 -1.5987515 2.7442882 -2.4577384 1.366556 2.472732 -4.3029447 0.3053449 4.892883 1.0982451 -3.8202505 -0.994107 6.4846354 -0.68640286 -3.7634387 3.2636647 -1.8130748 0.39310506 11.393242 0.08652429 1.9870303 -1.6669234 -4.322473 -3.1885016 2.2196298 -1.6109159 -1.4631643 -1.4064426 4.0352535 -9.393406 3.670119 4.0292377 1.1073089 6.191496 1.3599241 0.060619034 5.2236743 6.5167136 0.031892672 5.5668163 1.4055933 4.1869273 6.1265945 2.2065706 0.5335533 -0.3116536 -5.649107 -1.4682081 3.7515044 -10.247504 -6.6144795 -6.0009394 -4.956249 -2.7225225 4.1301928 -3.3735948 2.3864324 -1.820926 -2.1538882 6.69343 2.2488642 -1.1921599 -1.0499892 3.0630856 -1.3432817 3.035578 1.1468158 -0.56645083 1.1288784 -8.163116 -6.3919454 0.8167427 -2.7340567 -1.6201959 6.686405 2.0631535 -5.2679987 0.31182376 3.8698642 5.253082 6.077018 -0.11849532 -6.702974 1.969271 4.85497 -6.772893 1.1466191 -5.2994065 -3.5261774 -1.2685689 -4.7366385 4.5069942 -7.014136 -3.1048236 -3.4473977 0.55325615 2.7019854 5.952154 1.6601025 -1.9925501 0.568532 7.7839384 11.182352 -6.416685 1.039901 1.3441176 -2.4220088 -1.5138233 -8.267688 -7.0042567 -4.683711 6.46288 4.782556 -6.4330573 3.3071382 -1.6345813 4.0687294 -1.2052629 3.6948454 -2.5048494 8.053661 -2.9351923 0.4329451 -4.3811135 0.004138693 -0.6710279 1.5267838 2.4533253	1-(5-isoquinolinesulfonyl)-2-methylpiperazine dihydrochloride is a hydrochloride salt prepared from anileridine and two molar equivalents of hydrogen chloride. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It contains a 1-(5-isoquinolinesulfonyl)-2-methylpiperazine(2+).
126961227	-2.7185912 2.945258 -1.8072097 -3.0339222 1.4567742 -9.50926 -3.8504825 2.0888367 -1.1878436 1.216302 5.0550036 -7.135091 1.0377326 9.796843 7.3949656 0.23792537 3.9299674 0.6816665 -11.336765 4.246914 -2.7521312 -7.318986 0.8381844 -5.899598 2.5703888 0.21585847 -0.8803924 7.14451 -1.9449662 -2.1500542 -0.28242272 -2.1232462 4.6267176 4.184589 0.81743866 3.2671454 0.16175497 1.8785355 0.04911659 -2.3349154 -3.2335505 1.2859045 1.4579667 -5.813717 1.3570364 -2.5209029 7.376305 -2.727515 1.1977258 8.039795 5.6695704 0.15975273 3.8928754 3.0654783 -1.2912371 2.9073899 -7.9383845 -2.875428 -2.3225513 -1.0184274 -2.4337196 -3.1471138 -2.0635245 0.9915614 -0.124332756 -1.4530399 1.4411244 1.9645905 -3.9559467 4.135669 3.590816 -0.47294873 0.04904728 1.0576319 -1.9313955 -5.444144 -6.3409405 9.982629 7.6162033 5.639825 2.2874346 -4.350552 -0.0095178485 -0.86812663 0.61969227 -1.8655455 1.2095084 -3.625103 9.639503 -3.6580267 -0.519811 -6.953504 -1.1017166 -0.5422345 1.5260148 1.2835578 1.5401493 1.8270695 -6.419064 -0.21428113 1.1155064 -7.291086 -8.538527 -1.8822486 7.154794 1.7827568 -1.276585 -2.5231705 2.4418328 -2.0681362 -4.5795627 -1.9753971 -1.2073666 -1.582018 8.334269 -4.948992 1.9441929 -2.1917114 2.717217 7.511668 3.1150527 0.30817214 -5.8432875 -2.3331733 8.261461 -6.9500732 4.0987377 6.1322536 -4.4586368 1.8299118 1.9049933 1.4138184 -7.748008 -1.2297933 10.318332 6.276001 -1.209688 -3.984707 3.8686426 6.5716763 -2.7511585 -0.7987712 -1.3660963 3.8800867 11.068598 -6.2829227 -2.179157 1.2768235 -7.430968 0.9704494 9.395164 -3.917579 -14.2470875 3.0483263 -3.9677708 2.5426517 6.933818 0.5714042 -1.2000805 -7.7030826 -2.120235 0.3309284 -0.72923195 -3.0612707 7.318186 -2.084969 12.87641 3.8851843 -2.3426423 -6.130947 -0.7299988 2.8935404 7.3845835 -2.7380016 1.540882 -1.821471 4.3879304 1.01248 -3.904028 4.532471 2.974296 -1.9148934 -10.004326 -4.03195 3.2983515 -1.9702957 -5.646486 1.8838112 -0.48030126 2.0933223 5.2940416 -0.7295323 0.34035486 1.1864531 -7.2274914 -0.65592 5.3811264 -2.2597353 -1.2445955 -1.2294858 2.0734146 -10.05856 2.5838985 3.3250065 -0.061403215 -1.558265 -1.2096443 -2.6205099 5.3032155 2.2405784 -0.22570568 6.7598143 0.28574038 -1.7162464 3.2810433 1.5022855 -1.2255143 3.59937 -0.4928043 -4.549599 2.2720428 -8.754963 -4.977436 -1.0799139 -6.0546274 -2.4045987 4.9037504 -3.7686512 1.4193847 -4.032378 4.8341494 7.990776 4.547371 -1.3049691 -4.03958 -0.57620114 -2.5053098 1.836043 -0.8370778 -4.4449186 -0.47496036 -5.6201577 -5.6993637 1.2735097 2.0308363 -2.3521483 2.392555 -1.2707796 -2.373607 1.1073164 1.7766489 7.532404 1.0758593 3.0750284 -2.3123753 0.0061356425 3.1549788 -5.7087193 -0.71213734 -5.5373635 -0.9665978 -5.2714252 -5.2596765 3.01335 -8.00602 -1.0758755 0.5001604 1.5290277 0.96200967 5.060173 3.2277994 -2.8761463 -1.1091791 10.628968 8.563023 -1.5959368 3.972154 5.776048 2.2801018 -0.24949944 -8.260513 -6.760762 -3.4227786 6.9139786 5.9676123 -5.766372 2.1780906 -0.49607018 8.015615 2.5717335 0.025705531 0.13505317 7.4881244 -1.4306535 2.1897085 -5.818168 4.4259825 -3.5510473 3.1821563 3.9133074	(4S)-2,3-dehydroleucopelargonidin is a chromenol that is 2-(4-hydroxyphenyl)-4H-1-benzopyran carrying four additional hydroxy substituents at positions 3, 4, 5 and 7. It is a chromenol, an enol, a polyphenol and a secondary allylic alcohol. It is a conjugate acid of a (4S)-2,3-dehydroleucopelargonidin(1-).
3731047	0.35579216 0.0269344 -3.1867666 -1.29275 -1.7469358 -0.32737553 -2.5188208 3.953864 -2.5228343 3.2288 1.7267613 -5.3806524 -0.49505502 6.4166417 1.9760115 0.5004279 5.2353344 -1.0213335 -8.514663 2.5007646 -5.424514 -0.45424852 -3.9187198 -3.4150755 -1.5853634 1.4318681 -2.9086852 8.246623 0.78169763 -2.3377302 1.238673 0.3430498 2.339242 4.26934 5.40854 -0.9827098 -0.8409538 2.4371986 0.6091383 -3.4327154 -4.446821 -1.8994577 1.5584304 -3.8718483 -1.7173593 -0.20944008 5.5341024 -2.250197 -1.4765134 4.1834016 4.195062 -3.0523338 2.805104 2.7276149 -0.33829594 1.6652229 -2.5866709 -0.8501608 -3.8726006 -1.8866915 0.1839502 -0.32172453 0.044613503 1.7881311 0.13730736 1.7099192 0.18890572 -0.69206405 -0.25181535 2.7191346 0.22632802 1.549984 -2.0081048 -0.5924209 -0.7616016 -1.5636207 -0.40328515 6.090579 8.2099495 4.2182155 -1.7568555 -2.9960315 -1.3407145 3.1241186 1.3738 -4.2018695 2.6282225 -2.4613855 8.871143 -3.0134373 1.0001824 -3.9998991 -1.5481914 -1.6219095 -1.3592747 4.5261536 -1.7148155 -2.392505 -1.323294 0.73194444 1.8311714 -4.652026 -6.482302 -1.3728822 2.830088 1.8744248 -0.2478132 -2.2531943 -0.89176357 3.179621 -4.5032773 -0.4487264 -0.18611255 -0.112749346 6.827372 -2.2064683 2.1651688 -0.79810685 5.2199883 5.8976884 1.1241136 -0.9307294 -5.608571 -0.64657676 3.814367 -6.1127005 5.3079195 2.643225 -1.5578098 5.4964724 4.885106 -2.2287943 -9.950284 3.2039974 7.512621 3.048947 3.4298608 -1.9181999 4.516853 4.6262007 -3.0755413 -0.35855922 0.7280285 3.902031 3.690996 -1.6361972 -3.3388612 6.8014455 -5.6346183 1.775893 1.9668536 -2.3794744 -9.794331 0.032600295 -0.963853 -0.36398232 5.2299256 0.6003755 -0.07159822 -2.620059 -0.5465743 -2.0356624 -6.2712264 -2.2392306 -0.019430041 -5.067673 5.9247437 4.0014877 0.4654727 -1.4611974 -1.6254796 0.50024176 5.778815 -3.8773892 3.2261405 -2.4529455 -0.67513317 0.3706625 -3.0183384 1.195891 2.8266356 0.45931047 -1.1783605 -2.7015057 4.220148 -1.7798127 -2.0532465 1.2353592 0.08073806 1.6246843 5.576731 1.3671454 1.6305964 0.5765443 -5.4757276 1.0921189 0.49498186 -2.5425255 0.057892233 0.92637134 3.6720114 -4.7831874 6.061869 1.9180125 2.260086 0.83063364 -1.8064576 -1.4003807 0.16716817 4.080068 -3.992404 5.0488753 0.603484 1.2765167 5.590666 0.4507892 0.34114295 0.95758575 -0.6853843 1.0624255 5.5880966 -7.633283 -2.6971061 -0.14504203 -3.1504667 -2.2024539 0.9148492 -5.947459 1.6693718 -1.9596015 0.37638763 1.7583743 3.3319473 1.8464594 -0.43345523 1.2680569 0.19374603 0.7010429 2.6708987 -0.4071619 1.0778887 -7.275996 -2.8998146 2.4301171 -3.1638784 -0.21819137 3.5645494 1.9030248 -2.9090147 1.4922231 3.1238816 3.3217733 7.408669 3.5161476 -2.1581366 3.6273835 2.971103 -8.358645 2.0464642 -4.83115 -2.4726243 1.6503905 -3.7168841 -0.034156248 -6.3743753 -1.3966781 -1.0127914 -0.31420004 4.5367417 4.2735267 1.2956762 -2.9173837 0.51950943 8.533884 9.4126425 -5.8375025 0.15349947 0.75478125 -2.9473395 -5.2798066 -6.369488 -8.631437 -7.279482 0.6807682 2.275393 -7.1190805 -0.71964455 -3.7242355 3.9484549 0.54284644 0.58653694 -0.38824475 6.388471 -4.2662125 2.2150507 -5.472174 2.2715702 1.983008 0.88405126 2.2525072	Bromhexine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of bromhexine. It is the major species at pH 7.3. It is a conjugate acid of a bromhexine.
16680045	0.075540826 3.7012696 -2.4913907 -1.6508088 -1.383931 -5.369379 -4.511515 -0.5346156 -0.17071551 -0.41699296 8.29781 -7.017809 0.38393676 15.430271 6.6416664 1.2261808 7.2845306 0.3940022 -10.565959 6.335927 -2.2664514 -4.615378 0.3164622 -3.5179913 -0.44923115 -0.94335777 -2.0355186 11.222578 -0.7447003 -1.6084665 2.2749174 -2.4687424 5.178227 5.6314664 3.4020956 3.9041085 0.84073424 1.987648 0.75312406 -3.5591757 -1.2693549 2.7940187 0.10169473 -8.15307 3.495373 -5.1236305 7.4124947 -5.9127254 3.9941125 5.4781327 4.214819 -2.9628625 3.3561096 4.845577 -0.7845609 3.4624324 -6.166903 -3.1509578 -4.1637416 -1.919338 -2.1621401 -2.5461602 -3.7483664 4.301203 0.50063515 -3.6425948 1.0347537 2.2069879 -1.0899601 3.917123 2.5890768 -1.3935369 -0.02867183 -0.674099 0.030140951 -4.360927 -6.6662445 11.129453 8.733142 6.9001036 -0.15391798 -4.772036 -1.1561759 1.1776397 1.3633226 -2.7830963 -2.2349448 -6.3150225 12.0823765 -3.281303 -2.0010173 -4.9309654 0.6170459 -0.51063496 1.8511732 5.177328 0.8355312 1.6166466 -2.5684094 -1.0217452 1.5563742 -11.218747 -7.493623 -3.2277493 3.2202828 3.3909266 -0.702992 -5.8263535 2.3875766 -0.502329 -3.4602206 -1.2780114 -3.3382316 -1.204243 7.0281696 -4.157983 1.3381436 -1.8917435 2.562737 5.6096845 3.6864846 1.7285981 -3.3468995 -0.7909914 8.94636 -8.690495 6.7011757 2.776789 -5.5186934 4.117218 3.0991597 1.5534583 -10.604814 1.5789912 9.602863 5.2990346 -0.5934294 -1.1009426 3.4423995 7.5385385 -4.1105747 -1.9060004 -3.6749008 4.743631 6.487403 -6.0064554 -2.5154865 1.3384188 -5.5075603 1.2393196 4.7186675 -2.6292505 -14.816212 3.641517 -3.435412 1.781519 5.7571845 0.45916045 0.6186614 -7.2984586 -4.8826995 1.2873621 -2.1054668 -4.3069925 6.2740145 -3.3697987 8.726326 7.2843924 -2.291583 -3.8858883 -0.291654 2.6362221 4.849394 -1.7688392 0.4412733 -1.4096726 2.2517092 2.9457135 -3.2660244 2.573956 4.101901 -0.6220974 -7.0854483 -3.6342995 3.6956909 -3.7546573 -6.308473 2.9389253 -0.11781498 2.9982896 3.3837423 -0.108504444 2.0989478 -1.2582834 -5.177812 -0.79441184 3.6235785 -5.35292 -0.5433345 -0.8833832 3.3798926 -5.8343916 3.9666815 3.4689124 0.9924907 -0.3169872 -1.2529656 -1.9060307 3.868732 2.6867256 -2.750701 4.7495155 0.1848052 -2.166254 3.919134 0.6129709 0.9468337 3.7322915 -0.16811219 -1.297512 4.6120167 -7.060192 -4.4527717 -0.24517691 -5.9661403 -3.074308 6.9357214 -3.8572667 1.729591 -3.8805475 5.1514297 6.3063354 2.8553655 -2.0180173 -0.8056581 0.6507018 -2.8171866 0.53799367 -0.6356478 -3.448198 -0.4364348 -5.5552635 -4.640266 -0.82462096 0.32116684 -0.86691225 4.050935 0.7556459 -1.3765123 0.74285567 -1.5569863 5.8953614 5.856802 -0.25370565 -2.8051534 -1.0310209 2.5897245 -5.419258 1.0880934 -5.1390243 -2.5272303 -4.149185 -4.4825816 2.5746808 -7.5413227 -0.44831783 -1.3783033 1.1141466 0.76847255 4.965846 3.734649 -3.6707206 2.02126 10.115413 7.1034937 -3.952041 5.096873 5.4637427 1.2625372 -2.8542724 -12.090481 -5.71502 -8.469579 6.9540095 5.3250365 -6.2765603 2.8976076 0.3667603 6.290191 0.53241944 1.1086795 1.4184699 7.505336 -2.9350843 1.3770975 -5.0113764 1.0698669 -1.6295698 1.3798561 5.246584	Bauhinoxepin F is a dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine substituted by methoxy groups at positions 6 and 9, methyl group at position 7 and hydroxy groups at positions 1 and 8 respectively. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal, anti-inflammatory and cytotoxic activities. It has a role as a metabolite, an antimycobacterial drug, an antimalarial, an antifungal agent, a cyclooxygenase 2 inhibitor and an anti-inflammatory agent. It is a dibenzooxepine, an aromatic ether and a polyphenol.
25271755	-3.5048566 5.1693106 -0.84999764 -5.078821 0.52666014 -7.0371656 -6.598192 2.7800865 -6.2670736 2.8728347 10.317153 -8.40231 2.6293683 8.947428 5.3062096 -0.32006922 1.6392561 0.036042497 -11.677883 5.531579 -7.202148 -5.471846 -1.3158331 -7.6946716 -1.5438608 0.44936603 0.5386898 9.694785 -3.484434 -3.9061244 1.2214031 -3.996143 2.1257641 3.56435 2.3023484 7.173547 2.1087892 2.8978815 -1.3946754 1.4628323 -3.4273908 -0.8842449 0.08738595 -4.7390146 -0.48223975 -3.6753461 8.926017 -4.0365734 -0.48883724 7.3754 7.925128 1.1895492 4.13335 1.9443719 0.23615128 0.17806399 -2.5143085 -1.7808706 -4.078224 -0.81712973 -3.3915088 -2.1571507 0.4020402 3.9095027 -0.30048105 1.9134287 1.5406454 -0.64395237 -0.33832616 2.254235 1.701896 3.172299 -2.7622275 2.460001 -4.1660676 -0.77263105 -5.3748126 6.9452004 6.3764663 9.205355 -1.2195028 -3.039559 1.6639867 0.1321899 0.46124154 -4.561538 0.5904329 -2.6695468 10.635869 -0.81094056 -2.5217257 -6.1600776 0.13919675 1.2831926 2.0466754 3.059133 0.44523615 0.7934104 -6.352962 0.73974025 1.9209114 -4.1249356 -7.2737126 -4.5801854 3.504355 0.5801552 -1.8087385 -3.6159613 2.0219157 1.2353039 -5.296939 -6.9773407 -6.5195236 -0.85187596 5.9752975 -3.6956558 3.332694 2.2353406 0.8779222 4.944942 3.1368835 0.20110789 -5.1881957 -0.91344714 7.3700547 -8.414055 6.4576373 7.067566 -3.0819747 0.27670217 6.769236 1.0699581 -8.630646 2.5263886 5.195572 2.3814893 -3.7981417 -5.141651 5.525429 2.8901753 -3.7778964 -1.2278131 -1.0436685 4.779003 10.0316 -10.58271 -0.54305875 2.175592 -7.32182 2.1586895 7.6756315 -4.5379276 -13.657315 3.1834679 -1.003672 1.1030774 5.777289 1.336517 1.0476089 -6.618207 -3.1995966 0.83083075 -2.4228575 -5.0439353 8.194903 -1.9786981 9.726762 5.3383646 -2.6200864 -4.533934 -1.2250775 2.8348954 5.193483 -1.9070159 1.1196398 -3.7728732 6.473415 1.4636347 -8.15181 -4.560846 6.462731 -1.4906955 -6.113821 -1.2917373 4.616332 -0.49912348 -6.012827 2.7936292 0.41834903 1.9429036 5.578021 0.9565525 0.15512186 -2.2218127 -4.8168044 -0.43859017 3.204741 -0.4895265 0.83709323 -0.82293904 -0.1485553 -8.217762 4.2719784 3.8480535 0.43132862 -0.37260863 -1.5497751 0.06492777 6.7558107 2.668115 -1.4143994 5.081198 1.5440199 -0.03428535 1.6979386 1.4355739 -3.4262946 4.6413293 0.7910552 -4.1785607 3.4030669 -6.5760546 -6.9163237 -0.5292829 -8.936558 1.0558438 6.1507893 -1.1784693 -1.2256418 -0.50599617 1.6443005 9.503916 0.7596518 -3.5143995 -0.014018059 -1.5447972 -1.4286838 -0.22072273 0.0008381121 -0.28166446 0.02755583 -3.1229095 -0.13278112 -1.8812661 3.1431096 -1.167752 -0.08658287 -0.090616845 -5.318894 4.1224933 1.2761363 7.5246468 6.1881514 2.1488857 -5.56083 -2.5403054 4.154586 -5.736987 1.6500695 -2.6531513 -0.23498593 -3.3947892 -4.800033 0.5344948 -5.793905 0.9469993 1.2351096 1.9067354 3.9926744 4.1352706 3.0396025 -4.4199553 -1.8483278 7.0113673 11.509012 -4.718769 5.154591 5.6135817 2.5145705 0.41276526 -10.007493 -7.428007 -7.6529245 8.5617 9.440048 -3.4277375 2.9963477 0.7699819 6.8951793 0.72758746 3.3169005 1.1279198 7.6209564 -6.1898756 0.06162567 -5.518841 -0.38477534 0.6804061 1.9277116 3.7272813	(S,S)-formoterol(1+) is an ammonium ion resulting from the protonation of the non-formylated amino group of (S,S)-formoterol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,S)-formoterol. It is an enantiomer of an arformoterol(1+).
72715837	5.7986813 21.581701 3.8899062 -9.169072 7.479995 -26.875336 -2.6517239 18.266819 4.0912175 13.815154 15.144674 -17.436455 -1.0754688 6.7265315 4.6379457 -10.233176 7.2255964 1.66821 -36.612408 14.256117 -21.365164 -19.306322 -19.277916 -22.199923 -16.722359 10.938622 4.69994 20.623095 -9.860941 -16.21494 -0.3704198 -2.001559 4.8210244 19.075861 20.840109 10.452383 1.3604097 25.741495 -0.30506665 7.3301005 -14.279871 -2.1908803 -5.035564 -8.578223 -24.62486 -0.2863056 5.6978955 2.1989133 -3.0741763 13.163264 22.69933 1.3333613 14.499248 14.540094 20.480333 -7.9902806 3.0973668 -1.4378967 -7.2232127 -14.4746685 3.8951912 -17.250114 12.059903 21.94343 -3.4066622 -0.97512853 5.3525314 1.7095028 7.0954595 3.2653751 1.1453246 7.819725 -22.510704 12.034082 -1.6412904 1.8340522 -18.268671 11.297841 5.8786016 7.172931 -11.462013 -11.677268 -0.9584442 11.9947815 3.1948369 -2.9358914 13.050026 8.783527 20.685587 -12.933492 -3.7533417 1.8397897 10.271278 4.232608 -5.388703 -1.6059573 15.130587 -3.4874618 7.671114 6.4483266 12.442709 10.800456 -14.602706 -2.853387 -5.2795377 0.13973509 1.801666 0.79285574 9.385179 25.698671 -19.227142 -0.70219356 -15.3492775 -3.231402 13.742227 -3.7865481 -2.4950986 3.7793791 14.794995 18.209528 21.488949 0.9695027 -29.25217 -1.0444971 12.322565 -27.08056 31.10575 19.201107 -3.496931 22.66198 18.04055 -2.3144069 -19.194757 20.593811 29.98154 -0.8739002 10.002075 1.9756949 34.288364 15.683836 -4.7988744 -4.565997 5.2284803 19.574924 32.748005 -30.203182 -10.426611 31.176924 -27.902773 5.272989 18.513578 -0.30076507 -26.980444 5.5065117 -10.502024 8.196234 23.86984 25.960974 31.178429 -12.212384 -19.78902 2.0216913 -25.072653 -12.984704 11.559987 -11.055286 33.86215 16.325191 -17.681734 1.1984302 8.638547 14.72086 12.411714 -6.2121553 0.38385546 -6.8351626 31.376663 11.747593 -8.642713 -9.92001 3.0054655 -3.2200217 -9.591234 -0.5391267 19.583523 4.6826925 -3.4753675 -4.205042 5.1059155 3.040203 18.15918 17.246956 2.2644324 -5.725447 -6.2207427 8.605697 3.5404935 0.69969416 0.27899614 -1.998263 -12.817289 -10.834584 14.137818 18.319809 3.0627308 -1.4242566 3.293371 -2.9384503 12.09558 13.586858 3.110252 5.0503902 2.804819 -1.6083896 2.9785662 10.926813 -10.866824 7.2995157 17.742952 -2.9911702 -5.3478084 -5.47484 -11.356648 11.319097 -25.128935 -9.080288 -8.016369 3.4584305 -2.1754787 2.0517254 -0.6727741 13.013844 -11.0126705 -7.357533 -1.2078996 2.7691486 23.391754 -2.985064 -5.725083 -4.20959 5.5160613 -1.6092517 -0.9265883 -5.8840046 13.403608 -1.9442558 2.9078166 -10.454506 -6.0461006 1.7549403 17.95693 7.092739 3.5695102 1.9676424 -2.2656634 6.9478793 7.930145 -24.550888 -9.013281 -5.5257144 -2.8159413 -13.333537 -4.378084 -4.222194 8.1925955 -4.2738957 9.2960005 -1.4333551 12.137737 -8.956019 -3.8216724 5.079779 14.810303 -0.28546074 21.938843 11.705599 -6.6041217 -15.780159 2.0247686 -0.3779759 -1.7495655 -6.667041 -8.211845 -1.663247 16.062878 -8.8929205 0.52056885 -6.226477 12.877677 -2.918318 19.057657 -4.316338 17.787924 -5.35374 3.8367193 -21.033985 1.2746769 7.5039883 10.565624 10.427187	Tetradecanedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with one of the two carboxy groups of tetradecanedioic acid. It derives from a tetradecanedioic acid. It is a conjugate acid of a tetradecanedioyl-CoA(5-).
10095474	-2.2959223 6.1993866 -2.2362523 -4.839228 3.8800154 -15.427894 -8.985961 4.074775 -7.0625844 4.359926 13.986282 -14.313412 4.4957886 15.728099 12.535798 0.7612238 6.210028 0.7467276 -16.27593 8.279521 -6.3767495 -9.064407 1.1622603 -12.330974 2.5153053 2.1563573 1.3672993 13.53551 -4.224854 -3.610475 0.01853545 -4.2713833 6.3460503 6.2028604 0.09700383 4.2548018 4.4749627 2.9614315 -0.099022046 -3.509375 -5.397353 3.1149204 1.8597018 -9.828089 4.081687 -5.7574377 12.796869 -6.5073767 2.1025193 9.772425 9.944231 0.4383095 3.2842658 3.4535851 -2.59043 2.9909275 -12.774159 -4.602898 -2.5871034 -1.1816999 -6.6350937 -1.4371883 -3.657361 2.2230752 1.1885359 -2.7612925 0.9755557 1.1397477 -2.541698 2.5167146 5.737139 1.7933165 -0.57810175 2.441609 -3.9289827 -7.9806623 -12.5995245 16.488113 13.522937 9.710582 6.204689 -5.3816004 0.19836621 -1.6793934 -0.13519031 -3.0187752 -1.1962653 -6.606958 15.734068 -6.1334863 -0.5832715 -12.563179 -1.2235957 -0.5232018 0.93573904 -0.6391885 2.9334784 1.4246159 -12.218989 0.16507518 1.3109016 -11.4440775 -11.851302 -1.9077075 9.340975 3.6628518 -1.5887362 -8.458446 5.4762907 -1.7068833 -6.3458743 -4.587588 -3.8675883 -3.9092667 12.371276 -8.047277 4.2981434 -1.4313492 3.0709395 11.658809 6.1682987 -1.1496884 -6.7224665 -4.3270907 15.799926 -13.118886 6.668738 11.694024 -4.9041276 2.228822 3.193899 0.9912759 -12.618183 -3.6066473 14.3562565 9.890032 -3.143834 -8.430229 4.8538995 10.856069 -4.1421423 0.111152954 -0.36654505 6.602125 16.777052 -12.953221 -2.6059139 -0.009015739 -11.81781 2.7445354 14.551282 -6.254529 -22.06717 4.153352 -4.3958225 4.1809254 8.212326 -0.49487713 -0.45814148 -14.540012 -3.6345277 -0.541443 -0.68586856 -5.312097 12.992451 -1.8769548 15.98403 6.742985 -4.050289 -10.51342 -2.9372618 2.618323 11.741875 -2.8229828 3.459323 -3.8369322 5.982983 -0.056195863 -7.2084737 7.07986 7.5602574 -1.8191153 -16.154976 -7.0140557 6.5928946 -2.574237 -9.684721 0.13784634 -2.7294292 2.777531 9.550543 -3.5897627 1.2243812 1.4566333 -10.058207 -0.9591514 9.904347 -3.5292118 -1.3529 -1.955523 6.542592 -14.362238 4.292349 4.093881 0.13904431 -2.875155 -2.669961 -5.728203 9.62247 3.5405195 -1.1450468 10.640561 2.9129736 -4.2585754 6.964143 2.3624706 -0.8125141 4.030928 -1.9143705 -7.582487 4.7223234 -14.741873 -12.197481 -4.2058077 -9.617888 -1.8936893 8.019531 -4.209931 -0.16725159 -6.2969003 8.162241 16.814058 6.5348787 -3.5894837 -7.4936275 -1.0058783 -6.607764 2.5727565 0.20156288 -6.204563 -0.14908494 -8.288563 -6.2387614 1.3688775 1.8336463 -2.343384 1.7647766 -0.80762196 -5.096119 2.6168392 3.170849 14.447295 2.3378437 2.9381583 -6.260644 -1.2634281 6.370334 -7.7813334 -2.0396037 -9.449332 -1.3355607 -9.0929165 -9.957585 4.487686 -15.8696785 -0.21919942 0.22300515 0.96771795 0.7738675 8.031083 2.9035928 -6.1426077 -0.83727247 16.001986 13.621892 -4.8479714 7.248599 11.58258 3.6078327 0.12884714 -14.616385 -10.596153 -7.1669025 12.140858 10.044365 -8.3012905 5.65299 -1.6107718 11.739062 3.6768942 -0.90945655 1.4166727 10.269157 -1.1049026 3.5630066 -8.820992 6.156611 -6.2250896 2.8463762 6.622639	(2S,3S)-trans-delta-viniferin is a stilbenoid that is the (2S,3S)-trans-stereoisomer of delta-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2R,3R)-trans-delta-viniferin.
5460795	-0.85693514 1.7012426 0.2008479 -1.9648618 -2.238632 -3.859388 -0.2191562 0.30212098 -1.2171246 0.08054689 2.4509177 -3.3566191 -0.12162617 -0.41838962 -0.7252786 -0.45404616 -1.8212148 -0.41741714 -3.5380254 1.4653959 -3.4473794 -2.7743247 -1.5609763 -2.387575 -1.4940565 1.0877621 0.72525424 1.167987 -0.46399757 -1.7297115 0.7637644 -2.4332592 -0.26073146 2.642966 2.2534585 2.3035448 -0.77971417 1.0804871 0.18544033 2.6837845 -1.4346771 -1.1875871 -1.5711409 -0.77918327 -1.9946632 0.79847175 0.8732173 0.946121 -1.2227081 2.5037818 3.2312272 0.49728277 0.43617445 1.4285189 1.3381052 0.33975714 1.6596805 1.1508462 -0.44403914 -1.1803058 -0.1607022 -2.5624902 1.7891024 2.901215 -2.1089153 0.9829141 2.3558097 0.8607962 -0.18049715 0.3136029 0.4141487 2.6303217 -1.803641 -1.2514858 -1.1570152 -0.37125862 -2.2293527 0.4723454 0.08950141 3.0139945 -1.768601 -0.9730513 -0.20734893 2.4326603 1.2830886 -2.9240272 0.36846504 1.3952639 1.9776068 1.0659362 -0.6185666 -1.2117399 -0.45226753 0.9963803 -1.1197705 2.3662484 -0.15512626 0.61115694 -1.9162738 -0.38140115 1.254437 -0.25951222 -1.6146055 -1.5409578 0.5043665 -1.4299058 -2.116624 1.0009774 -0.9104084 0.39701807 -0.46947798 -3.0361824 -1.7373892 0.33151957 1.2734054 -0.49694976 -0.1947835 1.8244958 1.5971717 1.3943532 0.6120436 0.7203628 -2.2549582 -0.2197732 0.29154533 -1.8058294 3.292985 3.3377075 -1.3570285 -0.8759555 2.2115326 0.8573972 -2.4855216 0.57762545 2.1283658 -0.34804273 -0.32502362 0.0018508732 4.6573153 -0.57467866 -0.909064 -0.5673748 0.21267432 2.4828112 3.1110022 -3.4744797 -0.17896843 1.355223 -0.47575468 0.21989273 -0.33480752 0.06589818 -4.0510874 0.94645643 1.6382939 0.12185468 2.5495033 1.5137272 1.4312829 -0.82975 -1.8166481 0.8109101 -0.04643716 -1.9340714 0.21570446 -2.0029125 3.5325701 1.098866 -1.4942101 0.64499253 -0.9602629 2.7501009 0.85415834 -0.4467457 -0.8914026 -0.58817303 3.9137952 2.846646 -2.141222 -3.7894936 1.1240844 -0.62783545 -2.6421342 0.9935027 1.7845588 0.44161612 -1.3376714 0.45268312 1.8483034 2.0438814 2.0683556 3.0908134 0.6687724 -1.9679046 -0.6459813 0.34711555 1.3450668 0.94206643 0.929743 -0.0541362 -1.1530483 1.4945079 0.67759645 1.4835024 -0.17242274 -0.321351 1.6568879 -0.0048794746 1.5202537 1.1293231 1.7207997 -0.53758633 -0.56396633 0.6499724 0.91156757 1.1671424 -1.9166924 0.08516068 1.997036 -0.16915949 -0.23150183 0.81714225 -0.6046512 1.2015362 -3.152752 -0.37994456 -1.7225459 1.2475102 -2.3382578 2.684819 0.07957636 2.3471704 -1.7805947 -0.28769392 2.5313203 -1.1214871 0.6088897 -0.08651118 -1.0180361 -0.229122 -0.36659425 0.84355116 -0.039641164 -0.18704641 1.2442086 -1.6276585 -1.9941697 -0.19741808 -2.8907616 0.42817086 2.7139764 0.8935698 -0.31290418 2.2469544 -0.23310453 -0.23573391 1.3146559 -1.8294736 1.119321 1.0848451 0.40755117 -1.2927592 -0.15268053 -0.09255543 0.24091756 1.1495951 2.6668801 0.13099477 2.9929054 -1.250178 0.17194337 -0.4002078 -0.5044733 0.89836866 3.3314924 0.20507944 0.26901555 -0.23522551 -1.5231094 -1.2357465 -1.2582724 0.47293475 -0.3170275 1.2524414 2.9779885 -0.4473815 -1.4076021 1.176239 1.869768 0.18375544 3.7173388 -0.8271525 2.0791721 -3.5656805 -1.656312 -3.281152 -1.6940893 -0.5464663 2.316767 0.7635078	L-threoninium is the L-enantiomer of threoninium. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-threonine. It is an enantiomer of a D-threoninium.
51351733	-5.148929 10.646105 5.0614977 -0.87594557 0.58649266 -30.783728 3.9124966 -2.0532935 18.946787 6.570328 -1.4822372 -7.2987046 -16.429329 12.607982 8.599683 -2.8583963 9.423067 -13.916839 -38.432228 17.330008 -9.636463 -24.736496 -16.755686 -6.5604353 -14.330371 4.0389566 2.766392 9.667982 3.33179 -9.581535 4.1881967 -2.5949605 4.065436 13.732304 27.690557 -0.55370194 -8.16071 15.655641 2.5756917 -0.026411645 -17.422081 6.1921697 -3.5395958 0.94341695 -4.2797136 -1.0265237 -1.8520501 10.23094 -0.6628837 33.270576 10.8063 -5.0329313 16.079542 0.5976311 24.725172 1.4246037 -6.989571 15.951356 -6.0243993 -2.1635613 6.681747 -11.136908 1.404819 8.885069 -9.723407 -0.100584865 6.8879642 7.673217 -1.3038101 -12.660067 0.68136555 6.685479 -17.41883 7.271008 0.40631253 -10.975668 -27.285013 17.582567 -0.61669606 4.6011586 -16.181387 -10.556252 -8.136139 5.107556 8.654422 -3.920686 13.600815 2.5748272 11.790132 -5.4968157 -2.922265 -0.5040567 -1.0723183 4.955643 -3.2943933 -6.9911895 12.748107 5.0983095 1.9068565 -6.5515194 15.44813 -2.9124303 -20.812843 -0.33980674 16.073229 7.1566253 -2.264099 1.6225924 1.6460983 7.4078956 -12.330429 10.117761 6.38855 -3.0834491 22.64183 -15.495495 -5.602176 8.558202 16.113514 11.789488 14.154087 5.487185 -16.619837 -6.090962 9.927382 -30.922144 26.089586 11.850927 -20.855412 12.366543 -0.6494357 6.066412 -20.044971 26.118835 33.21756 7.1680493 7.7655334 -5.887833 23.360928 22.062513 -12.880525 -0.59992874 5.0966506 5.801703 32.788094 -9.97927 -12.419377 24.686714 -20.417944 2.883965 13.337169 6.6396 -14.796181 6.7194614 -0.5296986 7.812667 28.711823 14.240608 29.95713 -8.054632 -28.178566 2.8478158 -12.756108 -0.22824901 8.557967 -3.5185125 43.241924 12.650962 -17.419655 -0.997719 13.27653 18.776373 11.363095 -2.1622858 -5.2387996 0.9232143 18.144102 19.193216 -4.7406926 -2.7849562 -17.623098 3.223347 -15.682982 -0.05241237 0.72890264 -6.9501705 3.8402128 -11.90635 5.3533826 -1.5808122 9.8957205 8.5465145 4.369152 10.605335 2.5515025 10.097122 2.6858847 1.2880665 3.5839682 3.525942 2.1142113 -1.8586562 8.720004 21.502926 8.016873 -0.75611174 -4.104646 1.5526398 -0.44271457 12.017603 3.3308225 -4.347868 -12.071939 -6.28873 -8.596638 13.052921 -1.9291621 1.0471805 6.087877 -9.443478 -3.529268 -2.2865014 -0.19720519 14.448822 -6.2545805 -15.408108 -15.122708 4.4709177 7.714918 6.8545756 0.4402576 4.032899 4.667704 2.6934617 -4.5451045 1.7719702 16.368692 -1.4912264 -21.586569 -10.088682 -5.908172 -2.018306 -2.090618 -3.1994088 13.349305 4.305171 3.2991474 -10.995334 -3.7405639 -5.3356547 5.746867 5.1439695 -10.664598 10.664181 10.384095 13.503987 0.39931315 -22.375362 -9.543629 7.5441546 -12.53469 -8.239067 2.956754 -1.8885539 2.8096967 -5.224011 10.814751 8.141014 15.823645 -2.424742 1.770063 -0.8781704 1.6188204 1.2262135 23.057457 20.655176 -2.81782 -10.081778 10.923459 10.263231 -0.27493864 -5.0137653 4.0572295 1.6838658 14.534084 -13.612583 -9.906327 -7.2325907 19.323427 5.7061205 6.290474 -9.80603 26.807606 -3.3607132 5.4523473 -23.19267 -3.8794894 -6.681328 11.920828 5.38072	Alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-alpha-L-Rhap is a linear amino tetrasaccharide composed of alpha-L-rhamnose, alpha-D-galactose, N-acetyl beta-D-glucosamine and alpha-L-rhamnose units joined by sequential (1->3)-, (1->3)- and (1->4)-linkages.
21896400	1.2609899 3.9923763 -0.4451004 -1.0588129 -0.32843238 -2.7293577 0.44091702 2.6100247 0.36496106 3.4907186 1.8998052 -1.924852 -0.055106908 2.3245654 0.19268356 -1.1410706 2.490424 -0.48581624 -4.2977457 2.3661003 -2.545825 -3.7363615 -4.6943035 -2.3668523 -3.8136215 0.25614095 0.49262723 4.0719805 -1.078049 -1.212008 -0.75148666 0.31633478 0.31011292 1.6599568 3.7843556 1.1651349 0.24708444 3.6487887 -0.7695212 -0.464038 -0.95064753 0.7618902 -0.16963917 -1.6588815 -3.3364658 0.093684524 1.207763 -0.5797211 -0.44022793 1.0575237 3.6870437 -1.2928563 2.2236185 1.9103663 3.4082146 -0.82245564 -0.52803487 0.07286787 -1.2399797 -2.3032744 0.80860734 -2.5582447 2.0230093 5.1195736 -0.40174347 1.6331735 0.31310576 -1.3791933 2.8557434 0.9126707 0.7374974 2.9617734 -4.2155304 1.4900339 0.07244356 0.2510114 -4.1103144 2.0252562 0.45625794 0.56588066 -1.8728564 -1.2419972 -0.6874055 0.3065511 -0.31376788 -0.57607245 2.9266267 0.69199216 3.9502177 -0.75238645 -1.370069 1.3814656 1.918973 0.6372695 -1.6471988 -0.2382043 3.8466966 -1.886433 2.030833 0.29855567 3.5859277 1.3379649 -3.3534303 -1.6339682 -2.283712 -0.4701724 -0.33732027 -0.7243906 2.3818717 3.75282 -2.5407012 -1.0158433 -2.4053693 0.917729 1.1802874 -0.96113336 -0.33333638 -0.626713 1.4945616 2.4654799 2.5266821 0.99596703 -4.312679 0.40022013 0.655605 -3.5346103 3.8552027 2.808316 -0.84742606 2.9056356 2.5098965 0.079256974 -4.2002444 3.2403576 4.5922904 -0.23848915 2.4892905 0.80206233 6.404171 2.1057148 -1.4369996 0.18784827 -0.8814862 3.096435 4.1877832 -6.0569687 -0.70548224 4.412129 -4.8298225 2.2509608 1.5438889 0.64127916 -5.0005727 0.91547334 0.33559424 1.4151028 3.4002867 5.272605 5.036135 -2.0138967 -3.3198056 1.1760342 -3.3638127 -2.3853936 0.47792292 -1.5018485 3.763421 1.8410676 -3.1327133 0.8911369 2.0018055 3.273795 1.6846474 -0.62141985 -1.1625766 -1.7533113 5.829562 2.3969028 0.67309135 -1.1709158 0.27309585 -0.0031193048 -1.7185284 -0.5948725 3.4969866 0.56980973 -0.8916333 -0.6497447 0.73384106 0.2086969 2.4223115 4.261882 1.4340476 -1.4479475 -0.8703266 1.1127639 2.4828598 0.4393054 -1.0921558 0.28839558 -3.5673666 -1.4881687 3.6008523 2.7181976 0.39607656 -0.2683071 0.06585659 0.3253504 1.8233923 3.1194348 -0.04906295 0.3645862 -0.9274585 -2.0500739 0.28635877 0.6406672 -1.3399003 1.1481913 4.594248 0.40605158 -1.8540624 1.53724 -1.5118489 2.509774 -3.7332678 -0.8479805 -1.7356566 1.7174631 -1.3978136 0.5519215 -0.20170808 1.4812037 -1.1238314 -1.2693341 -0.10580608 0.17473306 2.7537153 -1.391382 -1.5313128 -1.6731297 1.0314511 1.3503891 0.8560763 -2.1360989 2.0026624 -0.44346175 -1.3231722 -1.0076066 0.6671943 0.18808995 1.1014478 0.7336246 0.30564412 0.29709208 0.56827086 0.76317346 0.82794017 -3.8417118 -0.73061854 -0.025155872 -0.67173845 -1.8164529 -0.47075832 -1.7021828 1.4912276 -0.022130221 1.6857203 -0.97296125 0.4110367 -2.3203216 -2.1613593 1.3430295 2.5047631 -2.132592 2.343439 2.2004812 -1.3807132 -3.2882566 0.3364141 -0.16177884 -0.662778 -0.96410775 -2.7566333 -0.8432468 0.99666125 -3.2331696 0.39488286 -1.3612981 2.0146513 -0.0033885166 2.1011417 -1.2081522 1.8022077 -0.4368415 0.30687553 -2.5169516 -0.9429674 1.7733593 2.004282 2.7636743	Isopentenyl phosphate is a monoalkyl phosphate that is isopentenyl alcohol in which the hydroxyl hydrogen is substituted by a phosphate group. It derives from an isopentenyl alcohol. It is a conjugate acid of an isopentenyl phosphate(2-).
26633	3.1261313 2.1416366 0.39280692 -0.008433635 3.2773986 1.231142 1.1795962 2.8714902 -9.2502985 8.875595 9.238829 -5.8672385 4.6131234 -3.7105355 1.188338 -6.852496 -0.9121596 -1.3108959 -5.183818 5.89452 -4.352488 -1.2683406 -5.2330017 -3.758215 -1.3068465 4.5232835 0.058897883 -0.62246716 0.05002641 -9.712126 0.993186 -1.0351421 -7.6360974 8.086198 5.263763 0.8800912 -1.7009923 9.828611 2.4152353 1.1450363 -1.2997334 -1.9518884 -5.320085 -2.012513 -1.4301525 3.077282 0.13186744 -2.2084384 -4.0689583 2.504767 7.747064 -2.6168935 2.6138916 5.3559413 3.8343716 -2.447524 2.5725272 -1.6968861 -2.952023 -0.16033001 1.4279225 -2.64897 4.0491853 8.915382 1.6722178 3.768869 -0.39675474 -3.0523505 -0.8729464 1.02715 -2.321906 -4.2160416 -10.327621 1.8632838 -1.812237 -0.29194528 0.37946856 -2.5969644 5.684696 0.54990155 1.0973403 1.8813853 -2.1544282 6.821106 1.2537003 -0.81225145 5.1499424 2.7945848 3.6241722 0.95459306 2.349972 6.855446 -1.6090198 1.1995093 -3.0375953 1.8331779 2.6108553 -2.3959239 8.742456 2.4790416 1.099375 0.61441594 -0.91302645 3.6474564 -4.993891 2.3931353 4.5608506 -0.8515476 -3.323582 9.823349 -6.4512634 0.86867934 -9.232619 -2.7791352 -2.4771416 3.1283534 1.0489684 6.672931 -2.5804305 4.387374 7.354394 -2.5894337 -0.904652 -1.4810258 5.7434783 -7.5762463 8.964066 1.8101352 3.5113266 9.566941 11.05145 -6.2334094 -7.761103 9.53728 2.6503155 -1.7094676 3.5777771 -0.9123925 6.063083 0.8970492 -5.0794315 2.0834913 0.13978368 -1.9142525 1.750628 -2.5983071 -0.32270202 3.5841916 -2.5219429 2.6139278 -1.6177353 -1.1870761 -6.13535 2.1406877 -1.9899577 -6.1494846 3.0224693 0.5355036 6.5797157 -2.5452888 -3.8694925 -2.1542964 -9.498699 1.3809282 7.4680047 0.72448015 4.6516623 9.41886 -6.4545407 1.9513698 4.322342 3.5392046 2.2602909 4.0786223 0.09410857 -2.2113376 10.059963 4.9785943 -6.8080535 -2.8901014 0.6359948 3.936492 -0.74745584 1.771616 2.7595217 -1.3112447 -4.8293953 4.8460927 -0.09727875 -0.99203366 2.2573576 4.2049227 -3.0360842 1.8903158 1.2878433 -0.5291764 3.44182 2.6931555 2.2814522 3.376353 0.8408948 -4.8621664 1.4395753 3.3192797 -0.48268953 -3.7850294 2.0839083 1.6513278 -1.4495063 3.9941266 -5.4706817 6.474484 11.309598 0.22269106 6.787752 2.6026952 -4.003945 1.6445434 0.45964676 -1.7234957 -2.4805436 -2.7017846 -2.591399 2.6342473 -9.328594 0.87793124 1.6821411 -1.0017352 2.028178 -1.515738 2.5728414 3.2464123 -3.592629 -3.7372549 2.8251493 5.676097 0.2723612 -3.270731 -0.9103227 0.5030689 4.2246866 2.6420054 4.247917 -2.0637093 -4.481224 -2.7274163 4.6487293 -1.8512411 -4.79879 3.4332833 3.3273826 0.14884256 5.7570443 3.813408 0.75133145 -1.0364559 2.5676153 -2.5319438 -1.0045071 -2.2553735 3.4634762 -0.3779479 -4.971939 -4.5532546 2.8368404 2.795655 4.311234 -0.46231613 8.073066 3.4981427 0.16503876 -3.316354 6.9373674 0.07516919 3.2515483 -4.399727 0.28871858 2.0156124 5.8503637 -3.383309 -1.1867919 -3.6493456 -3.5167608 1.0784563 6.2711697 3.2343597 6.578894 -2.2671876 -0.60360473 2.3300946 3.5642908 -0.16359544 2.5488455 -3.70969 2.3471425 -6.422309 1.3076923 5.423048 4.54127 0.92311776	Zinc diethyldithiocarbamate is a dithiocarbamate salt that is the zinc salt of diethyldithiocarbamic acid. It is an accelerator and activator for natural rubber. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a diethyldithiocarbamate and a zinc(2+). It derives from a diethyldithiocarbamic acid.
102144112	5.3464274 8.601511 -4.7039485 -1.5062752 -6.345705 -4.579289 -9.933743 -0.194352 2.688373 5.801079 6.5889797 -4.9390516 0.596376 14.146013 -0.53171384 -1.1111411 10.882301 0.65254784 -7.4192867 4.087946 -1.3794241 -7.34987 -11.116668 -1.2741332 -7.5915 -3.5636842 -1.1305777 13.61219 0.054219 -2.9605298 2.0460262 -4.167341 -0.3918667 5.1556654 9.0606985 -0.26023978 0.9243412 4.034127 -2.009639 -3.0641406 -3.173418 2.835529 9.871059 -2.0257094 -0.8181305 -8.342339 2.8555071 -5.6106167 -1.5781924 -0.8062646 10.375119 -5.3648286 5.708938 3.6849828 0.5939467 4.783659 -2.7176707 1.9132906 -1.3847799 0.1293947 6.1330714 -4.989181 -7.1088653 11.789572 -0.27003142 1.6856339 5.2798767 2.8197305 3.0117278 0.54707 -0.6211982 -0.57927835 -1.6366026 -1.6772572 3.7052913 -3.482369 -6.5533195 12.747025 8.305726 6.3837504 -3.2954936 -3.1246572 3.393649 8.888491 0.35553935 -6.452039 4.02469 -4.8810086 15.913323 -6.648761 -1.5457629 0.26032665 -2.2955263 0.9481787 -9.901375 2.8637571 3.3538756 0.3205965 -2.6078649 -1.1487317 3.8546245 -9.925714 -10.924255 -1.448354 2.8515189 6.0823026 -3.306726 -7.874106 -1.3894812 4.8343596 -4.580701 2.4280987 0.90635425 -1.7320611 7.1659694 -2.8829973 -5.3270574 -2.4935315 9.183562 5.850459 1.3981977 0.29698914 -2.8676908 -3.081523 7.2656813 -12.574698 10.0941515 3.2642155 -1.3522333 8.761094 1.4125584 -0.57692534 -10.030747 2.2216885 13.328516 3.7254755 6.2459908 3.5316255 6.6377273 7.889697 -0.36071432 -1.0627173 0.20850179 4.884664 2.8542428 -5.906521 -3.3686242 6.536188 -6.202654 -3.8509912 -2.5713375 -2.142026 -10.52717 2.8064709 5.7939115 -3.1217818 3.2274592 4.571462 3.387109 -3.788324 -6.5097055 5.0114202 -4.8077908 -4.887791 -5.312567 -1.7145132 10.763781 3.989238 -6.9667563 -4.396215 -0.13264696 4.678341 4.9951315 0.6982318 -3.2683957 -2.0618567 1.290496 6.921732 1.1436585 6.832717 -2.2969568 6.060415 -9.102201 -5.631533 2.355723 -1.5081565 -7.6324234 3.6787822 4.0949855 2.17875 8.161687 5.1778736 3.3676848 -1.921233 -1.1336128 0.11373527 8.914837 -1.6634669 2.824476 5.390109 0.7987933 -4.300299 2.9128504 9.90343 3.9513004 2.500575 4.232207 -4.502852 5.102501 5.5022697 1.636339 -0.67733544 -1.0687687 -7.183886 0.8746943 2.4959998 1.4269464 -6.1209254 -0.31084812 2.629964 4.8593526 -4.906872 -3.4990907 0.08095835 -3.2773786 -7.097228 1.4654984 -4.2677226 0.74128795 1.8682892 2.4830832 1.4581784 9.991378 -3.655371 5.029458 4.3955274 0.5696977 0.25671414 -2.3474538 -7.035782 -3.8965695 -7.1456833 -8.845076 0.64209545 -3.349267 -4.0088167 3.8994832 4.842845 -4.6553745 -6.028624 4.916596 6.367563 -0.2976929 0.50523937 0.17580758 4.731914 7.008351 -4.2406325 -0.05878695 -3.807621 -3.9853446 -1.6472276 -4.033498 -1.7474568 -8.657226 -3.2829633 -1.2331572 -0.13325849 3.7991269 1.0727787 -0.7945129 -2.7578046 0.98002505 10.903734 4.7944317 -4.620081 0.3389566 4.7814374 -4.0157685 -5.5386195 -17.064114 -2.1381285 -6.2336807 4.6970954 1.0094247 -5.636578 -8.538947 -1.7015759 5.764074 1.7892524 4.3385043 2.4338217 12.271929 2.3030818 2.514671 -11.657382 3.7241101 -3.7946663 -0.7294617 8.548992	Acetylseneciphylline N-oxide is a pyrrolizine alkaloid that is seneciphylline in which the hydroxy hydrogen has been replaced by an acetyl group and the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is an acetate ester, a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from a seneciphylline.
65064	-0.9622105 4.542136 -2.8627884 -4.8117795 0.16544238 -13.016547 -4.4833775 3.5496552 1.2298203 2.4408088 10.867407 -10.145142 2.5438461 14.900583 11.737055 3.3476849 10.500185 0.5529478 -17.71967 7.708771 -4.639914 -12.167063 1.2586726 -7.9813914 2.4699314 -0.16553503 1.4570653 13.985133 -3.5741215 -2.1931984 0.25094718 -3.438644 6.551269 7.9207716 1.8688153 3.5079043 1.4498904 3.9657454 0.5049949 -4.337303 -4.6597295 3.2186449 -0.4110985 -10.612237 4.299608 -4.49316 10.796395 -5.278596 4.156822 14.222588 8.218973 -1.4740477 4.815044 5.015922 -0.5311114 5.4108224 -13.602209 -3.001354 -3.5651925 -1.8359787 -3.9057424 -5.619952 -2.6032186 4.1436167 -1.1425691 -5.128255 3.8859956 3.458791 -1.7577611 6.8460574 6.474443 -1.4544519 -0.88850576 2.0334136 -3.128525 -8.496484 -12.779092 15.695047 12.581048 9.742185 1.5189768 -7.439101 -1.4552199 -0.4994592 1.8689837 -4.2112722 -2.0245595 -5.066999 16.133408 -5.384115 -0.82774895 -8.796053 -2.0669556 1.4261872 2.731671 3.2529695 3.5969079 0.9431093 -8.393921 -1.7423613 3.1622849 -13.298318 -13.7642765 -3.173757 9.208423 2.240211 -3.692747 -7.074702 2.9505563 -3.854221 -6.8400927 -2.2949038 -1.1919911 1.0573094 12.173904 -7.135558 0.8894268 -3.744471 3.9283211 10.86224 6.768975 0.22649759 -8.83899 -5.0168557 12.738874 -10.876529 8.619166 8.042342 -8.178002 4.2927265 2.1708896 2.0365763 -13.810417 -1.1074963 16.91249 10.123798 -2.8608754 -5.3094783 7.6394644 12.120991 -5.5557942 -3.2843306 -2.654323 6.603092 13.810676 -11.300651 -3.3383207 1.0087038 -10.543417 2.9094648 11.7531 -2.517868 -21.659342 4.5895724 -4.627934 6.192913 12.435581 2.6811936 -1.1032789 -10.860102 -7.303985 0.6039425 -1.0791328 -5.1895237 9.595033 -5.5869594 18.876602 6.9310565 -5.108694 -9.242937 -1.80269 4.2191854 9.692632 -2.8653493 1.5820502 -0.4867044 5.0683923 4.3948326 -5.100072 7.3001404 4.8785715 -4.117515 -16.47028 -5.343507 6.1046023 -4.951732 -6.591972 2.2978978 -0.3405871 5.23058 6.3116803 0.346851 2.3509433 2.3066638 -11.420572 0.9661606 8.363211 -4.594719 -2.4454787 -2.160545 3.560703 -12.130992 6.021559 6.2924805 -1.1560581 -2.101718 -0.80926156 -2.4476914 6.7242093 4.5203023 -1.346583 7.191553 -1.5068799 -5.14121 4.3071814 0.9082388 -1.1921753 4.5442657 0.5292094 -5.687973 4.840484 -9.961121 -7.324088 0.53789604 -8.584706 -4.888599 5.748055 -2.5159357 1.5828586 -6.7629085 9.372717 10.670615 4.274502 -1.3818425 -6.447185 1.4321506 -3.2319012 2.2582657 -0.6701008 -6.878308 0.9862795 -8.078084 -7.5791273 1.0475265 4.007237 -2.654289 1.6604884 -0.7785032 -1.4355361 1.8445941 3.492121 11.538144 2.2434206 3.1447825 -4.8285193 -0.56273496 2.2682137 -10.9447 1.277726 -4.791087 -0.5920216 -8.326846 -6.786852 3.0783205 -12.171083 0.017924026 0.63233405 1.9468088 2.6231804 6.8473396 5.3475366 -4.6306977 0.02116605 16.501127 11.627221 -4.2880616 6.301726 6.7913375 3.3563392 -0.5481612 -14.513532 -8.849311 -7.0786414 7.689427 10.367041 -11.105712 3.198033 -2.1793263 10.991592 2.6325293 0.9019637 0.12942715 11.043295 -0.83302164 1.8650285 -9.433995 6.10074 -7.963131 5.282239 5.2953873	(-)-epigallocatechin 3-gallate is a gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin. It has a role as an antineoplastic agent, an antioxidant, a Hsp90 inhibitor, a neuroprotective agent and a plant metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (-)-epigallocatechin.
1198	-0.9197679 3.4065418 -0.9931243 -2.1473906 -2.4651048 -6.534495 0.30931583 1.6690371 -1.4480615 0.6534852 1.5623139 -5.0416017 -0.1490292 -0.72484875 -0.80588347 -0.3686729 0.37371513 -0.4208526 -6.657325 3.7212915 -3.656389 -4.8214025 -0.71373034 -4.5996943 -2.004622 0.7759248 1.5186186 2.4616451 -2.000193 -3.9295862 -1.0028349 -2.2706494 0.6519512 4.3477335 1.6630962 4.2363524 -1.3828355 3.8487344 0.19334115 5.619254 -3.4732652 1.5795504 -0.6117662 -0.41151616 -4.140337 1.1507081 0.3378973 1.3353795 -2.1675193 3.4417353 3.212261 2.326917 0.06606834 2.7001529 2.8553245 0.8650594 0.53699845 1.8014258 0.60011387 -1.7484815 0.14345092 -4.043229 2.5732656 4.202932 -3.2971346 1.8536334 3.512732 1.3318107 0.7677656 0.6587243 2.5693815 3.584552 -2.8904068 -0.09198394 -1.7696317 -2.2096152 -3.0347443 0.61278754 0.33738524 3.2443888 -3.4459689 -3.284616 -0.92599285 3.375461 1.9465237 -4.18581 -1.6115406 3.2186666 3.3554316 0.4556144 -0.31346276 -0.7897522 -0.19331391 3.4074135 -0.49140698 2.5266724 0.25604844 -1.4614291 -2.889674 -0.6001515 2.1217363 -0.27045697 -3.3151443 -3.6146357 -0.91825956 -1.4449224 -4.25266 1.791231 -1.2827301 1.7412736 -1.0793978 -2.534483 -2.7043133 -0.27768847 0.3159587 -1.1291828 0.5816014 3.5385735 1.468638 2.7841702 0.52185047 1.0001677 -3.4165955 -2.1413767 0.30864492 -1.5798392 4.6160297 5.64247 -2.3121288 -0.26393813 3.1348293 1.6654899 -4.0119133 1.9438131 4.411689 -0.20168932 -0.79818267 0.30671975 8.701019 -0.43469244 -1.8059504 -0.18120822 -0.29338378 3.4386008 6.3395085 -6.471443 -2.2451978 2.34485 -0.26564077 1.1785771 0.4348591 -1.3186411 -4.6979914 0.8368669 1.5063543 1.8114007 5.750018 2.8108294 3.792358 -0.38801482 -5.2273946 0.9275902 -0.43491447 -2.7331738 -0.43700796 -3.602198 7.3845105 1.9907738 -2.520964 0.64034116 -0.6153654 3.022986 2.8663032 0.8840477 -1.2361487 0.20686829 7.594495 5.0064397 -3.6905963 -4.824388 2.1668267 -2.8202515 -5.583918 1.8419411 3.071172 1.8841156 -2.854461 -0.079204 2.8121407 2.3743372 4.9899526 4.2873034 2.7250192 -2.0915976 -0.8065576 1.1906607 3.4567623 1.7549084 0.70176214 -2.1220148 -3.9742062 0.8208323 0.990384 2.824538 -0.47530904 -1.2361866 2.3735468 0.5987157 3.3045418 2.4152143 2.3538516 0.21629636 0.23981567 -0.1104075 3.6495707 0.13216954 -4.643408 -1.9271656 4.4573417 -0.73961806 -1.5658255 2.9554918 -2.7948544 3.7721934 -5.894921 0.052702934 -2.797628 4.1950173 -3.1917462 2.6342824 1.5325466 2.8275342 -3.1391017 -0.7421411 0.9765961 -0.21593195 1.9388441 -0.27991328 -3.0569458 -1.5630292 -0.46642533 0.5501974 -0.40798175 0.604933 2.1194816 -3.242739 -0.9913969 -0.8756883 -3.2721395 -0.555544 4.9292107 1.8012862 -2.7025223 2.4178102 -1.3792275 -0.4777216 3.3744872 -2.043867 0.13242894 0.94993603 0.8488416 -4.2024693 0.018855112 -1.303188 -1.0080893 1.0011034 3.2610972 -1.2717752 2.7061596 -3.5413768 -0.2855494 0.4098293 1.1568031 3.3527906 4.210227 2.0322485 -2.0935807 -2.7984955 -2.0376458 -1.6607893 -3.1668973 0.30132836 1.85057 0.46599114 3.7040749 -1.2879368 0.53724736 0.19461758 2.538157 0.22205223 5.7449656 -2.9138427 3.6963234 -4.036445 -1.9301938 -4.7528706 -0.9872105 -0.96543473 4.9363995 2.4436178	Isocitric acid is a tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group. It has a role as a fundamental metabolite. It is a tricarboxylic acid and a secondary alcohol. It is a conjugate acid of an isocitrate(1-).
86289758	1.0873199 7.2237988 -0.38686556 -3.8887668 0.39179456 -11.713638 -5.608598 3.8736699 -0.20210673 3.8737416 5.016832 -4.58534 0.6824723 5.8694806 3.9544678 -1.1766508 5.7311807 2.2993155 -16.691343 7.457368 -5.3318796 -8.110433 -2.4348967 -10.292189 -5.8762145 1.0763209 0.64374095 12.3737 -3.8789983 -6.7668767 -1.4744122 -2.9906263 1.5282241 5.9541683 10.586691 5.3289304 -0.18903023 11.122166 -1.7266123 3.1407623 -4.6881433 0.89673793 1.0250816 -2.7887924 -5.0603633 -2.425592 2.5709138 0.66583884 -0.57448584 8.786921 8.345644 -0.6848908 6.089007 2.7123935 4.4138384 -4.424838 -3.9187007 -0.18939677 -3.195673 -1.0951544 -0.7562655 -3.9837039 -0.779994 9.217299 -2.332299 2.0942793 -0.22197971 1.6105089 3.3787708 -3.9961994 0.39797097 4.1466017 -7.376491 3.8828075 -1.8308171 -1.4855436 -11.672085 9.843843 4.583655 9.394217 -6.114991 -4.0116634 1.337829 5.7920303 -0.13231328 -3.6627467 1.7790866 -1.2041352 10.66886 -5.0587764 -1.0522783 -0.0395872 2.5262322 2.1286585 -1.3897834 -1.6293664 2.0419142 -2.3485825 -3.2717154 -0.7918609 2.3405573 -1.6789653 -8.53199 -3.8890395 3.422276 4.1572423 0.26786065 -6.857188 1.2553642 7.316224 -3.8916867 -1.3884655 -5.5323763 -1.9348006 9.7868185 -5.6885443 0.655449 5.7671213 6.6868315 9.419052 8.188041 0.28152877 -7.546421 -2.5893223 8.9290905 -17.504534 11.937349 8.944785 -4.3980494 6.645581 8.297779 -3.5551128 -12.268155 8.928974 12.980867 2.9197347 1.5851154 -4.7849083 9.521046 11.022296 -5.3592124 0.37259978 -0.64251345 5.1964793 15.572382 -11.902446 -5.6112566 10.577998 -10.617487 3.0431187 7.1552086 0.31412384 -12.391828 2.1572638 -1.8204136 2.967506 9.596741 6.1308117 12.806302 -8.060596 -11.717766 2.2468834 -5.4516625 -4.7522287 5.8745174 -3.6303315 14.945569 10.232342 -8.306755 0.26492414 2.747027 6.7518406 4.0818152 0.051105663 0.40455225 -2.0559804 10.524444 6.1489887 -7.183285 -5.4246836 4.660721 -1.0954473 -8.724029 -0.40164477 6.3742075 -0.34428072 -6.804056 -0.3534052 1.0200791 2.6634994 9.218145 6.024868 0.56624615 -0.82272965 -2.1723378 3.1676772 6.306638 1.6674968 1.971355 1.4954453 -2.515907 -5.8018813 5.3035364 6.892703 2.3198233 -1.7247494 2.0170774 -1.6357286 4.2039423 4.686089 -1.7620426 3.2188377 0.20552784 -6.4664288 4.3917274 2.4688356 -3.5175896 -1.2276565 2.6674907 -4.728114 -0.45271495 -0.3217855 -6.7483044 2.5594602 -12.934883 -0.7243229 -4.132147 0.3771252 2.1381874 1.7538221 2.600369 6.1836805 0.80159336 -2.0705287 -2.633004 0.20003796 7.5580716 -0.7850925 -6.416768 -3.3645396 -0.8502895 -4.3867 -1.980795 -0.601227 2.7283344 -1.1107875 2.0942268 -1.3704889 -4.688861 3.5397708 6.4864693 4.1300263 -0.7698283 1.0372052 -1.7517283 1.4830838 5.962675 -11.72136 -1.857089 -3.829645 -2.7884202 -4.4558415 -5.225045 -2.2309268 -2.4720907 -1.933192 2.9940457 -1.0795765 5.701651 -0.6077874 -0.5189703 -2.3841126 2.574091 6.74201 9.473241 4.412195 0.61253035 -1.8599079 2.190535 -2.0456963 -6.63922 -5.4187417 -3.5463648 3.437655 4.721314 -4.6657505 1.3637205 -3.6415079 7.985403 1.7222279 4.569122 -1.1749393 11.150706 -2.4153142 3.1434653 -7.8285866 2.0754704 -1.4036745 4.053615 6.480461	Icos#3 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E)-9-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-9-hydroxynon-2-enoic acid and an oscr#3.
65	-1.8701444 1.227307 -2.0093822 -1.9176979 1.487384 -3.0142417 -3.6843312 0.04196651 -0.03862466 -1.7454104 4.239456 -3.3308043 -0.11668891 3.6357858 2.8959765 1.7809469 2.241821 -0.20809537 -7.3703685 2.9014995 -2.9360328 -3.597886 1.9545355 -2.738951 1.3543521 -0.011287272 -0.7857726 3.7537975 0.273639 -1.0684671 -1.2705622 -2.0174403 4.3083086 3.6975296 -0.52182233 3.3447645 0.92381585 0.7804126 0.9397239 -1.6849675 -2.2644057 -1.4033132 0.2703324 -4.453044 0.4220391 -1.1704552 4.5166016 -3.796456 0.6782944 4.0630007 2.327743 0.64930606 3.8522024 1.8646698 0.42731422 3.5542233 -4.710038 -1.1381502 -2.665131 -0.9328855 -0.64844286 -0.1837601 0.46921763 2.0880864 -0.9025872 -0.5447663 1.496477 2.8065345 -1.7952344 2.960678 2.4654646 2.0307631 0.42012677 -0.94533354 -1.5245285 -2.231392 -1.0444095 4.024731 5.583897 3.835645 1.6915015 -2.135916 -0.7730398 -1.2036415 0.25431603 -1.033704 -0.84201205 0.006434682 5.3804116 -0.50623107 -0.20838834 -3.1727974 0.14777298 1.5316234 0.7577574 2.3372586 -1.2202322 1.9890548 -4.0598483 0.521497 2.431344 -2.8158634 -4.714498 -1.3224932 2.3090658 0.41869777 -0.95051956 -0.5500621 0.91151345 -1.0534548 -1.75548 -2.7667549 -0.8750019 -1.1408409 2.5776358 -2.2867734 1.0142468 0.015660733 -0.79806185 2.47448 2.2975466 -2.4149222 -3.2993453 -1.3841256 2.7456312 -1.7913468 1.7013772 1.3413036 -1.5360993 0.41571888 0.29974863 -0.9304595 -4.8235154 1.3214843 4.9647284 3.5605195 -0.63317454 -1.7012075 2.7264624 2.5380208 -0.67020106 -0.7509213 -0.61640394 0.289001 3.723154 -5.560298 -1.8638767 1.3470969 -3.8475463 -0.07604356 3.6785178 -1.3437551 -5.6365285 1.0895066 -0.107577644 1.4267892 4.7131686 -0.3843872 -2.93581 -3.2772298 -0.03556501 -0.4462685 -1.9073778 -1.4187719 2.5254283 -2.7184248 7.083359 2.243222 -1.8447828 -2.1655004 -1.7014174 0.70480245 4.3934617 -2.045477 1.7779276 -1.8505169 1.4609044 -1.8854933 -2.0801616 1.7218015 1.8747876 -0.05903019 -4.17358 -2.255344 3.1772084 -0.3508494 -3.621972 2.0710282 -0.9132231 0.6639277 4.06132 0.68691593 0.15260512 -0.19242364 -4.0919743 -0.75467783 2.310285 -3.1221027 -1.5406733 -1.7684782 2.3213243 -4.8816266 2.8265507 0.8374466 -0.80398846 -0.4679165 -1.8991448 -0.947764 2.1975658 -0.36325097 -2.829559 4.1805954 1.2805951 -0.23453796 2.3262997 -0.6243516 -1.5755482 0.43291783 -1.8147767 -0.8848981 2.9183393 -4.7800083 -2.3547328 -0.59977895 -1.7826208 -1.1739202 2.6402915 -4.3984137 1.4379159 -3.0400999 3.683311 4.296512 1.9635247 0.006681435 -1.9593267 0.6175874 -0.10065091 0.94501114 -1.2528114 1.1128794 -0.041194662 -3.8167026 -1.1954169 2.0509064 -0.4418457 -0.5809509 2.360206 0.37850797 -2.0196004 0.0706562 0.54493827 3.244483 1.202712 -0.61896324 -2.7094975 -1.7167641 1.6763481 -1.7012062 1.2004055 -2.4415054 0.37869543 -1.1644968 -2.0667706 2.624082 -4.137874 -0.9026754 -0.5237073 0.5329361 0.90850073 2.5137844 2.1345565 -2.7769737 0.22488299 5.5200286 4.821572 -3.0210664 1.7351334 3.508125 -0.622358 -0.16658662 -5.41901 -3.1474142 -2.202007 2.6216137 2.200804 -0.72299457 2.059975 -0.74630797 2.3945773 -0.6019889 0.47986633 1.9882357 1.3250879 -2.403358 2.7981334 -0.3752272 2.0172515 0.9145903 0.56946814 0.69297713	2,5-dichlorohydroquinone is a dichlorohydroquinone that is hydroquinone substituted by chloro groups at positions 2 and 5 respectively. It has a role as a bacterial xenobiotic metabolite.
21611827	-0.70936424 5.0568023 -1.2958469 -2.679854 -0.41422677 -7.135465 -4.5374503 1.1835363 -2.2825837 1.4527819 6.1781497 -4.7936797 1.1235325 7.8666778 4.5441055 -0.9591127 5.3959913 1.717266 -9.424846 3.5854392 -1.9742434 -5.850814 -0.47740158 -3.0674977 1.0895433 -1.1008353 -1.2166102 6.533887 -1.3279016 -3.1278124 -1.2718358 -2.2353506 2.887498 3.3857162 0.12580974 2.9723835 1.4681813 3.0790539 -0.7565167 -2.4685338 -2.8995113 1.8685066 3.1886814 -6.409339 0.060249627 -2.530079 6.0473256 -3.1702416 -0.014784232 3.6535618 5.8799634 -0.383448 2.2659583 2.5699263 -3.3140624 4.0076957 -6.0884075 -2.3874598 -3.04237 -0.4385575 -0.06980572 -1.1660498 -2.2223077 3.6087267 -0.6870739 -0.8830089 0.96042764 2.4496627 -2.6483674 3.5109556 0.92845976 0.63247323 -1.004544 0.9146447 0.07365653 -2.9916806 -3.407634 9.081104 5.808082 6.6378284 2.2202227 -3.2760448 0.50080895 1.2888439 -1.0313678 -3.220318 1.4141608 -4.4133034 8.680648 -2.78949 0.54125446 -5.4763 -2.4180636 0.15517773 -0.1533927 3.0676887 -0.055244654 1.6134107 -6.4313025 0.190507 -0.54249173 -6.970207 -6.7083263 -1.9739224 5.3124475 2.149764 -0.4876945 -4.5806513 1.2749109 0.110802084 -3.328448 -2.8741024 -1.0904899 -1.2826415 7.564187 -3.5083833 1.635212 -2.6423094 1.5792668 5.9486284 1.6719689 0.17126606 -5.5249386 -1.5427357 8.456325 -6.9268093 3.4190161 4.4020157 -1.2879242 2.2091608 1.9295499 0.44774744 -7.7995186 -0.91087246 9.791375 5.9131665 -1.1589378 -3.0680022 2.1436028 6.638346 -2.38428 -0.45332944 -1.4771724 3.6018848 7.7344637 -5.5768867 -3.2478163 -0.19311675 -5.309955 0.1843974 7.293592 -3.652165 -12.686382 2.825153 -2.7298703 1.7464325 4.0571623 -0.69585323 -1.4934028 -7.3912787 -0.5543755 0.16338925 -2.1712596 -3.2460845 4.4862213 -1.6713235 10.856542 3.2038505 -2.8718324 -6.034476 -1.7183998 1.5386639 5.8470683 -2.7210393 1.6031998 -2.7501845 3.4747841 -0.27251294 -4.674798 3.8505661 3.4009368 -1.0506783 -9.207192 -2.252723 3.5454562 -0.2249362 -7.313163 4.0125065 -1.2818751 1.0092889 5.103076 -0.86727613 0.19428737 -1.5602169 -5.246374 -1.5571907 6.4806747 -1.5838718 -1.4252889 -0.504756 1.9328544 -8.006744 1.9995881 3.5000286 0.7454872 -0.122030094 0.8683352 -2.5418284 4.948636 2.8708744 -0.1407842 6.3931 0.058999095 -2.542172 4.7726603 -0.25414208 -1.5676906 2.7619095 -0.92167187 -1.5003114 3.0230618 -7.9258842 -3.7690887 -2.4023147 -5.2049117 -2.2917466 5.048523 -2.7012966 1.7932773 -3.4505184 3.982252 7.2878914 4.263036 -1.4450073 -3.098224 -0.19596286 -3.574869 0.8371949 -0.2270997 -5.016914 0.006563194 -5.1006417 -6.6021323 1.01909 -0.34283608 -3.6983588 1.3038645 -0.03378917 -3.3951378 0.21544415 2.4154186 6.6878276 1.9617636 0.7048818 -3.509669 0.05909455 3.5062737 -3.809622 1.2171202 -4.812084 -2.2929766 -4.5717273 -5.469699 3.585346 -6.514176 -1.6638758 -0.06482983 0.19072899 0.9406513 3.1194391 3.7915006 -3.0202699 -0.22204861 10.624372 8.101542 -2.0710242 3.3396463 6.3898067 -0.27061832 -1.961854 -9.823138 -7.300843 -5.4926724 6.7459736 4.3369236 -4.3920937 1.7413911 -0.27421868 7.485173 1.4679924 1.0470661 0.19016884 8.004454 -0.4102516 0.8636836 -5.5227923 3.5691934 -2.8443944 2.6767685 5.151395	2,5,7-trihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one is a trihydroxyflavanone carrying the hydroxy groups at positions 2,5 and 7. It is a trihydroxyflavanone and a member of 2-hydroxyflavanones.
6932386	1.1886551 3.1293724 -1.5639797 -2.8472638 -1.3908622 -1.7856361 -2.1790051 2.8853378 0.0052686036 0.57394075 2.7258399 -2.8811862 0.66562766 4.7897935 0.9713154 -2.2555432 2.1107078 -0.81818986 -4.1313934 1.8410587 -1.8239744 -2.2564335 -0.22160693 -3.198236 0.5513337 -0.6722347 0.2888877 3.509973 -1.2503903 -3.6017256 -0.733614 -1.535669 1.5015606 2.8454492 0.69718754 3.9456983 1.0783058 2.0492945 -0.3091696 1.6154084 -1.1207544 1.8301835 2.2859483 -3.5398653 -1.2665131 0.03622877 3.440066 -1.3861845 -0.27541354 1.589201 4.234024 -1.0204794 1.2393402 3.3454332 0.024830729 -0.99814725 -0.2825432 -3.8893707 -1.928953 0.83901227 0.3162655 -0.17967564 -1.0890083 -0.015862945 -2.018875 1.6412196 -0.36886728 2.2328796 -0.60457486 0.4113563 0.9547436 1.4663208 -2.1793778 -2.0759263 -1.8220272 -0.88229525 -2.7371428 1.2478409 3.6000125 3.4694128 0.4644868 -2.5185318 1.2740123 0.6720585 -0.871416 -1.026183 -0.42359826 -0.2990702 1.6154467 -1.1037692 -2.0950243 -1.0777828 0.005934364 1.1994566 -0.6487074 1.6900101 1.5059311 0.92515373 -3.2567813 -0.07858664 -1.1028856 -4.189517 -2.666487 -1.0721767 1.2260795 -0.17061989 -0.14673905 -3.6940842 1.2153736 -0.09540775 -0.89612764 -0.9105807 -2.2290983 -1.7516935 2.8773715 -1.293496 3.120023 0.19569077 0.5519879 2.1785173 1.604537 -0.8170685 -2.065964 -1.9804115 2.8020966 -3.5892334 3.2655141 0.952532 0.5861973 0.740026 3.1431756 0.97011375 -4.6008596 1.0214446 2.712909 1.7722862 -0.020304114 -1.2805384 2.659154 4.044581 -0.59804857 -1.2987864 -3.02627 1.5872619 4.794644 -3.7346478 -0.44930223 1.8221232 -1.6893991 0.5940859 2.2930832 -1.9194078 -6.5269876 0.27269572 0.081995815 -0.83242434 1.8128505 0.09961164 -0.04749964 -3.7097862 -1.6614326 -0.15455937 -2.1383963 -1.2716347 2.1977952 -2.609317 3.713355 3.1502147 -2.4649887 -0.35043523 -0.28670466 -0.3319674 3.3288326 0.16095886 0.9923337 -1.8767862 2.515457 2.3229663 -0.4769451 -0.56100297 4.306825 0.3523534 -2.5343058 -0.34502488 0.19393009 -0.80632067 -4.5842667 1.9461814 -0.4097469 1.0834016 3.6854656 0.5074301 -0.63752997 -1.1269104 -3.2666414 -1.758862 0.06763685 -1.1059376 -0.47869128 -0.99906355 -1.7712741 -3.274705 0.14157042 2.6532435 -0.79860955 0.55671024 1.2411621 -1.6373436 4.005618 2.4599776 -1.34016 2.9782083 0.80567324 1.3848864 2.4547586 -0.46252328 -1.7346509 1.2381611 0.7394984 -1.6154442 0.60629416 -2.5690553 -4.3474736 -0.4675403 -4.3017907 -0.5110462 3.9297335 -1.0593884 -0.1909953 -2.6696885 1.6314825 5.7195487 -0.33965388 -1.8376595 -0.45073748 -0.2771836 -0.757043 -0.6853198 0.92652625 0.19177626 1.12183 -1.9374852 -1.6555885 0.03998486 -0.81169873 -2.4172096 2.473913 1.8316665 -2.5717025 0.75896156 0.96171486 2.6748908 1.6189325 -1.2476429 -1.9136826 0.25838974 2.1014302 -1.3468881 1.0914621 -3.9405522 0.10853517 -0.83057845 -2.3122284 1.2721539 -3.6958232 0.29838276 -0.94194555 0.18782309 -0.25133795 1.7216811 1.4562413 0.10599437 2.5494003 4.300433 3.0790823 -3.8066351 2.7228768 2.6562064 -0.42751765 -0.6608205 -3.570825 -2.922832 -2.5529075 2.6018233 1.4233944 -1.6630856 1.8220403 0.26236635 1.8352114 -0.5840976 2.4303753 1.0379244 2.9329166 -2.6191444 0.07060054 -3.2823205 0.31559807 0.9670629 -0.5072439 2.3180606	2,3-dimethylbenzoate is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 3. It derives from a benzoate. It is a conjugate base of a 2,3-dimethylbenzoic acid.
5319706	2.4442558 5.856186 1.3489122 -5.411719 -1.5057812 -4.4606314 -5.1504617 0.52547824 -8.065604 5.6713943 10.151191 -5.801591 3.7780938 1.2855861 0.9487442 -3.367056 4.0024414 5.5043135 -9.59843 2.111214 -0.7279968 -0.8035979 1.6785145 -8.03657 -4.3404503 4.2341547 0.82442755 9.474256 -4.074205 -4.9671574 0.7079102 -5.075191 -3.023939 4.699165 10.343526 6.087403 -2.1131136 9.366515 0.13924487 5.386426 1.199156 -7.238874 -1.7392195 -2.080317 -7.158267 0.7808327 -0.8547921 1.7678841 -1.7791951 4.8863697 7.4355597 4.062739 6.196159 5.4215927 2.6465287 -4.8332534 -0.83476365 -0.47566944 -0.28104162 -3.805333 -0.74019283 -8.474107 -1.2691942 11.148754 3.4289038 0.3024179 1.2238663 -0.017947376 4.716962 -6.6303864 2.3230238 -1.4848256 -3.534519 2.5346174 -0.8438909 1.825597 -3.0631201 7.528431 3.210032 2.3788922 -4.04275 0.1125083 1.2318798 8.868917 2.7532678 -0.21767761 -1.0260763 -0.5712434 9.942289 -7.2988057 2.0217905 4.1744595 7.4823084 -1.5449347 -1.1595726 -0.62210023 0.3154887 1.0544547 3.249166 3.7463167 3.7972302 0.7304536 -4.8463387 -0.96467996 -7.3879476 5.681712 0.401514 -0.9185335 3.8324304 7.507918 -4.168021 1.8285677 -9.827233 -3.653605 -0.564544 1.9967775 -5.1315556 5.851752 5.3011675 6.9950123 11.930909 0.7586157 1.3705266 0.57273716 7.849975 -16.534277 8.1104145 10.554722 -2.529798 9.049969 9.240389 -7.053342 -4.245656 3.5164335 6.8168964 -3.0309947 3.8109052 1.6306521 10.477701 3.7080982 -4.0721726 0.32586938 1.1097302 3.2300835 8.296417 -13.359605 -3.917978 8.761848 -7.414469 -0.202494 -0.14864638 -1.3570181 -8.706984 2.829877 -3.0212662 2.114306 1.1915321 8.058051 13.255408 -3.0615673 -10.120218 4.2997146 -2.3811815 -5.0008335 8.3299465 1.0528257 3.110727 10.079579 -4.346722 5.4903326 1.9207618 7.0615807 -1.0337552 3.61048 -0.3042711 1.0163691 10.798807 3.5235574 -7.2893867 -6.057872 1.0122899 2.4986906 -3.416008 0.34163025 6.6316156 1.794296 -4.3506985 -0.1933011 4.121654 6.834343 0.9950689 9.427202 0.55735433 -1.7196585 1.8785017 3.5022504 5.4079776 4.1149936 5.293765 2.79578 -1.6876664 1.591319 2.5273724 1.1041927 2.722446 -5.1442046 1.0533936 -2.4823117 2.0299323 -0.8591718 -4.1514826 1.751993 6.301748 -8.896259 2.9039497 -2.6110299 -1.0127541 -4.889076 5.910621 -3.2666316 -2.8271897 7.75512 -5.429558 3.7531862 -14.952147 4.18813 -5.877159 -0.8786066 -5.1383486 4.617894 4.3704696 1.9546397 -2.3214295 -5.605357 2.40243 1.4954422 9.065904 -2.1399324 -6.49675 -3.8552961 -2.2219498 -1.1546047 2.1858025 -2.1835608 -0.76382685 3.666306 -0.34600335 -0.27114913 -3.8566067 9.841427 6.8274326 0.4223897 -1.4177241 0.58544844 4.0280547 -3.9703317 7.3639884 -3.0650241 -7.570306 -5.20815 3.14668 -4.7396655 -3.4896226 -3.3984933 3.0634015 0.98494935 3.8637204 -4.070135 7.2264557 -2.2254813 -5.0212398 -3.1938305 0.876572 2.6973476 -1.6050313 10.558301 -1.320792 0.46600825 7.633474 -4.3506722 -7.347035 4.39242 -3.8888967 1.516464 6.874781 6.6670256 2.2852829 -4.0059943 6.109251 5.899822 5.2892456 1.9616818 5.2308073 -1.071886 3.7856474 -2.367216 3.122293 0.38043374 1.1147027 3.3059552	Methyl linolenate is a fatty acid methyl ester derived from alpha-linolenic acid. It has a role as a plant metabolite and an insect attractant. It derives from an alpha-linolenic acid.
11102119	0.9184217 5.0600233 -0.27817926 -3.940667 -6.731286 -8.91436 0.92326593 3.6814585 0.27137083 6.7514076 3.1286838 -5.063945 0.85826457 -1.4849981 -0.93508095 -2.2210844 8.758616 -0.72454995 -9.72503 6.1450286 -6.844868 -7.382047 -4.1339927 -9.112956 -5.4844 0.82316184 3.7721221 9.635483 -5.3763103 -7.578475 -2.7947452 -3.077971 1.617041 9.45661 4.8182964 5.9926753 1.0464497 8.321484 -0.90697193 10.109248 -6.4073043 2.3936167 3.7688901 -2.7285972 -7.425345 0.33013418 3.22305 0.13251412 -5.1495214 3.822997 7.4554358 1.4433708 2.6425152 4.352092 4.3511205 5.548631 1.7210076 2.3438885 0.21075973 -3.5114996 3.5106287 -7.3096223 2.2329972 8.256007 -4.4938607 1.4840829 5.118687 2.7416286 2.4536724 1.8201647 1.7598717 4.6647573 -7.680769 1.3322914 -0.25897115 -3.3015285 -4.070242 4.3147593 4.4994535 5.6359916 -5.6833277 -6.08792 -1.5341549 6.3301153 5.317738 -5.879995 -0.9467332 6.293976 9.630885 -3.1818626 -0.6950192 0.57200503 -0.5356593 6.111526 -3.532185 3.1535563 2.1746867 -2.8600242 -3.2046905 1.6366279 3.7391229 -1.5234923 -5.1089797 -2.2846396 -1.3886787 -0.8141207 -4.7143407 -0.65389305 -1.5769047 10.018815 -4.1820135 -1.094574 -5.5884805 -1.8155345 3.9487896 -0.90800303 -0.48453307 3.2217739 1.8391514 5.9751916 1.4770151 0.6815237 -6.257775 -3.6737645 1.7695451 -7.5273056 9.503376 8.364664 -1.9316808 8.971619 6.0875535 -0.44493997 -10.71262 5.647221 10.52771 2.5545616 1.9983506 3.881955 16.320265 4.0537825 -4.878652 -0.7344839 -0.27254626 6.8259325 8.55141 -13.454209 -6.8595033 8.3459 -3.7255685 1.9031632 1.3687844 -3.7201548 -6.867738 3.0336187 -1.1597905 3.483499 9.208014 6.3614554 9.542783 -2.749866 -10.2131405 0.64263153 -7.226005 -5.2333126 -2.5695634 -6.6795435 16.183584 6.8082523 -8.585275 0.5108313 1.6593237 5.504448 5.4117346 2.3646383 0.3208121 -2.9964492 11.53128 10.797121 -7.877965 -3.502347 4.340888 -3.3474028 -9.261369 2.8627439 5.254274 2.4370043 -5.242193 4.4548693 1.0645818 3.0783637 9.96959 7.190111 6.2918987 -2.8790314 -0.46183702 3.74926 9.490247 1.862316 2.0498917 -0.105238274 -7.237393 -2.5907784 4.38878 9.070752 -2.0465803 -1.3659763 5.7426395 0.21794283 4.0590954 6.269354 3.2720764 0.6227801 1.4003081 -3.1047807 6.9114532 1.7863365 -7.2683063 -3.0681095 6.378653 3.4955776 2.008284 2.2477112 -7.027767 5.175606 -11.036062 -3.1977763 -2.1093025 6.930656 -2.4375067 1.2032944 4.246173 4.40348 -4.118983 -3.033938 0.5050849 3.7536807 5.781234 -0.17089364 -4.9143553 -3.9112015 1.8083636 0.15257615 -4.1198974 0.7766098 0.72996044 -5.5464725 1.3411105 0.69740343 -6.0623045 -1.3440403 10.703232 4.502432 -0.09966266 2.6843646 -4.3832083 0.55306786 6.196494 -4.911714 1.1987668 -0.7486546 -0.88249195 -5.335573 -2.8812244 -1.8251575 -1.1002955 -2.2492902 4.464328 -0.7380997 5.3630643 -4.3858 -1.2924645 1.7037317 3.8836462 9.044316 8.597889 0.2607218 -5.5116663 -3.1286392 -5.6230917 -3.294702 -9.380456 -0.11041236 -3.263451 -1.2936542 5.44837 -4.8382444 -1.3809692 -0.9385386 6.3663583 2.0773494 11.159442 -4.681412 10.560122 -3.8736145 -1.2018834 -11.149094 1.7320069 0.8471835 9.294517 5.6057014	Vibrioferrin is a tricarboxylic acid that is citric acid in which the pro-R carboxy group has been esterified with the primary hydroxy group of 2-hydroxy-1-{(2S)-1-[(2-hydroxyethyl)amino]-1-oxopropan-2-yl}-5-oxoproline. It is a siderophore isolated from bacteria closely associated or symbiotic with toxic, bloom-forming dinoflagellates. It has a role as a siderophore and a marine metabolite. It is a tertiary alcohol, a member of pyrrolidin-2-ones, a tricarboxylic acid, a carboxylic ester and a N-acyl hemiaminal. It derives from a citric acid. It is a conjugate acid of a vibrioferrin(3-).
8298	2.0925984 1.2147852 -0.08514283 -0.8957999 -2.6958525 -1.3456004 -0.5370015 -0.55283844 1.9208198 2.9089434 2.6442428 -1.352341 -2.1656055 4.646203 1.2941101 1.4814218 5.5679545 -1.2726766 -3.9363682 2.473966 -0.9630152 -5.1027803 -3.2342985 0.5194646 -2.6478472 1.131895 0.3389052 4.2810564 0.3549372 -3.2305944 1.439562 0.09686355 -1.248883 2.9080276 5.5241275 -0.5508417 -1.5150849 2.348737 -2.3315225 -1.0244887 -3.0743814 2.438571 4.758772 -0.66950214 -0.7524952 0.03329578 0.013619453 0.52625185 -0.68116623 2.6820707 2.4621596 -3.0926409 2.6602566 -0.577808 1.5637692 3.391464 -0.75445783 4.0103636 -1.4433117 -0.07627125 3.3816736 -1.6904578 -1.3454002 5.9472947 -2.4096088 -2.3377354 0.9377532 2.3530655 -0.5262721 -2.491801 -2.3488548 0.55234873 -4.3664713 -0.22042961 1.7116587 -1.4182323 -1.3765576 2.9077897 1.720765 1.7094206 -2.272919 -0.26630014 -0.4011285 3.8167257 1.3401793 -2.2419324 1.368716 -3.34338 3.6890354 -1.5110244 1.3919576 0.06305762 -1.4737443 0.61565614 -1.0297225 2.6034732 0.24626619 1.0248976 -1.8659836 -2.5901253 1.9919659 -4.100498 -2.358227 0.10952465 3.5059786 2.2974622 -3.1283782 -2.5092034 -1.8228713 4.058099 -3.2478557 1.7615973 1.9230169 -1.271766 3.747063 -3.29164 0.43974495 0.44290993 3.1515605 2.5984225 0.9028446 1.8637064 -0.88369375 0.38233128 3.809085 -4.5162044 3.7175148 1.1533828 -2.14718 3.142765 0.14517035 1.2867861 -5.3295426 2.5748448 4.3272796 0.8611197 1.7027154 0.8235528 3.8550444 4.390229 -2.1110415 0.14208046 -0.2660687 0.93897814 1.3218606 -1.6818995 -4.2777853 3.3851318 -2.1405308 0.20739576 -1.9254618 0.47038573 -3.0428314 0.5098807 1.6180625 -1.2276231 2.6015973 1.9138296 3.1523008 -2.2831585 -3.031663 -0.11291 -2.2464566 0.1682566 -3.6886435 0.043426342 4.847206 2.761472 -4.208196 -1.8961949 1.0276254 2.9711385 0.22094756 0.45944998 -1.5982976 -0.89966714 0.2855029 4.050669 0.027279526 0.794201 -2.3562148 0.6980119 -2.537425 0.9349232 0.6309646 -0.9788295 -2.3953004 0.06990288 0.6413014 0.09555761 3.0151057 2.0676718 1.5619143 -2.0776541 2.6165361 1.172489 2.0612266 -0.42313382 1.3840585 1.673556 2.2718902 2.4081507 1.7054065 2.8512058 1.230574 1.3254323 1.5985891 -0.3308871 1.1488308 2.1270857 1.4649999 -0.3338836 -2.3982313 -1.3816338 1.304091 1.2857813 1.0471141 -0.8040388 -0.81821406 -0.01733721 1.3762102 -2.320846 -0.9005189 0.045730837 -1.4818282 -2.7699668 -1.8065976 1.0809444 0.43389094 2.317863 0.23088256 0.3774441 1.0618057 -0.6111943 0.2172022 0.9258914 1.1923985 -0.15657704 -2.1938808 -4.616193 -1.2615588 0.3408344 -1.4878016 0.96381336 -2.0315273 -0.45993596 0.010056481 1.7869843 -1.1634415 -2.7210913 1.0936155 -0.007870488 -0.7721757 1.2146 0.9877214 2.7730968 1.8943297 -2.2089415 -0.12627627 0.14954236 -3.7492714 0.7373211 -2.8904629 -0.44858304 -1.9956548 -1.6910223 1.4857231 -0.27556145 2.8321688 -0.5705926 0.4465222 -0.7769192 -1.0812849 2.2880957 2.1814675 -0.412525 -0.54976356 -0.35819006 -1.2109954 -1.569522 -3.1277318 -1.2872632 -0.12689307 0.7050904 -0.24997056 -2.9979994 -3.784883 -0.5422765 3.6243305 1.6817172 1.4906709 -2.689025 5.219782 0.7425384 -2.2451713 -4.9156804 0.3889582 -1.215933 0.40332177 2.1683178	3,3,5-trimethylcyclohexanol is a secondary alcohol that is cyclohexanol substituted by two methyl groups at the 3-position and one methyl group at the 5-position. It exhibits inhibitory activity against HMG-CoA reductase ( EC 1.1.1.34/EC 1.1.1.88). It has a role as an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a member of cyclohexanols and a secondary alcohol.
441234	-0.34090438 1.9649607 -3.5218077 -1.0323648 -2.4297233 -1.2628295 -1.5158287 1.9346403 0.61040753 3.2149148 2.6616232 -5.5566516 -0.6090365 5.4303484 1.4840982 -2.1303396 4.979876 -1.1088697 -6.4265623 0.7788248 -0.7478452 -6.2895584 -1.8608764 -1.0269041 -1.6543996 1.4656206 -0.08573516 5.9522524 -1.2757163 -5.1664267 -1.1244147 -0.7392035 0.06834082 4.028191 2.4017634 3.0027442 -1.4669943 2.846528 -1.5045214 1.7551101 -1.9001844 1.6723983 3.6257362 -3.7910073 -3.3056664 -0.54522777 0.3830161 -0.29920277 0.6308453 3.009046 2.1749206 -1.8994018 2.305537 2.3088717 1.3093331 2.7594652 0.034103986 -0.4307118 -0.633328 -0.7250095 2.8490844 -1.9383814 -1.4431226 3.060314 -2.2495615 -1.2792222 2.555457 5.025932 0.1508125 -1.6396623 -0.13853645 0.9070711 -4.7249722 -0.5700862 1.4549884 -1.9080751 -1.1656055 3.1412485 2.2241335 3.4670458 -0.3193148 -2.167213 -0.057977796 3.3729506 0.52422935 -0.74832755 0.14250416 -0.8186163 3.1937473 -3.2018466 -1.0544957 0.9034608 1.4203135 0.071637794 -0.8552665 2.4645505 1.123159 1.7841823 -2.6057875 -1.863311 -0.7737141 -5.448998 -3.9170275 -0.6770651 2.1136227 1.2143681 -1.136725 -3.7701104 -0.7308358 3.2568698 -3.4225597 1.1067625 -2.7382317 -2.6413617 1.9137864 -1.198325 1.3380806 -1.3013768 1.1630939 3.9940462 1.7420888 0.27781227 -1.9821837 -1.7211994 2.1515877 -4.8741307 4.2758083 0.80738795 -1.1414274 3.2744772 2.7266898 -0.41282445 -2.419006 -0.374066 3.9871993 2.401069 1.4911271 2.5471873 5.6471133 5.1361604 -2.2548978 -1.3530192 -2.193386 2.1709974 2.852063 -3.9662406 -3.1325536 1.7043306 -2.8124 -0.73756826 -0.17619951 -2.2105622 -6.9798107 0.21302927 0.05803418 -0.61734855 3.7148027 2.4420555 3.4306078 -3.4451504 -2.2714396 2.7224047 -1.8196958 -2.7811527 -1.3569987 -0.96756077 4.41373 2.3738298 -4.2183695 -1.5117866 0.48093304 2.6101086 1.3649259 0.9759453 -0.3263057 -2.4849932 1.1161933 3.6257796 -0.69784963 0.39483652 0.77813905 0.5367245 -4.4962635 -1.4818355 1.8891098 -0.58195317 -5.8898945 3.1615248 1.4970905 1.5009358 4.314857 2.4375658 1.1797915 -1.5622814 0.537603 0.13566042 3.207667 -0.08055803 0.63674986 -0.32406515 -2.5538018 -1.7034764 0.7777387 4.2183833 -1.9562919 0.7380102 2.8581831 -1.0635974 2.4587514 2.0602555 0.6240611 3.1273816 0.28821027 -3.3178425 2.9068656 -0.8131608 -1.4031879 -0.6499034 0.62078947 0.17920491 1.1567006 -1.4121152 -3.263213 1.4416865 -3.1264572 -2.3244333 1.0085865 0.4846964 -0.49540505 -0.90163136 1.075979 2.3977513 -0.39234325 -4.497368 0.25598586 1.345292 3.5003772 -1.8998653 -0.74290097 -4.0303864 -1.2791039 1.6011088 -3.0022626 1.7567817 -2.348958 -3.1936061 0.9765509 2.18609 -1.6111667 -1.995732 3.487757 1.4067081 -3.7389512 0.0666758 -0.7371492 2.0109344 3.9832716 -0.5055383 0.5795585 -2.2421243 -1.3851454 -2.4093292 -3.2227976 1.5743026 -2.2952332 0.3231192 1.9099271 -0.80368567 0.4521179 -1.727271 -0.017583132 0.26996744 1.1035881 4.24187 1.7704636 -1.0029889 -0.37147194 2.3614843 -0.19628593 -2.852687 -5.1367025 -0.8736156 0.88399935 0.3622958 1.2202694 -1.6279416 -2.2416322 1.3583149 4.2434664 0.20559116 2.3456013 -0.5512606 5.541912 1.2283167 -1.9273459 -4.469019 2.942319 0.075769596 0.71121764 3.746011	(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid is a 4-oxo monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl group. It is a 4-oxo monocarboxylic acid and a cyclic ketone. It derives from an acetic acid. It is a conjugate acid of a (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate.
6432248	1.9774694 2.9056857 1.5765208 -1.6781024 0.44678828 -2.4751966 -2.458012 1.7067686 -0.27723846 2.2707584 4.926196 -2.0974884 0.07229987 -0.30769852 -0.08948793 -1.4193816 -2.2685993 -0.15795763 -1.68507 0.8107312 -3.2950401 -2.4004104 -1.8652031 -1.528923 -1.9444013 0.27673292 -0.37267956 0.664421 -1.2441344 -1.8580308 -1.1527457 -2.768724 -0.6302521 0.96123767 1.8054689 1.7434387 -0.9385593 2.9400675 0.739841 1.3753443 -1.8523469 -3.65068 -0.6891426 0.46119666 -0.3070261 2.070148 2.1878502 -0.61914194 -2.0403569 0.39712292 3.7806978 -1.3668913 1.9574974 2.2272599 1.1932411 -1.5977639 1.6124656 -0.4797604 -2.5788321 0.45620555 1.5837945 -0.7980276 0.6325693 -0.017886221 1.2608385 1.0613134 1.6041048 0.546197 0.2557596 -0.49069732 0.03310655 -2.1593373 -0.02223064 0.32097456 -0.8952594 -1.8851624 -0.35812995 0.56432754 2.9400425 -0.449915 -1.2690368 -2.9481606 -1.5842744 0.75756335 0.8354637 -2.2704942 0.46163416 1.7978426 1.0864179 2.1814516 0.25945878 1.501915 -0.22958536 -0.00575737 -2.0735373 0.84185886 2.1499639 -1.2433485 0.20491411 -0.14009812 0.095585935 1.3415868 -0.8428482 -0.5763345 -2.1308005 -0.20635037 0.94864064 -1.6351289 2.3495865 -0.108768806 -3.6177416 -0.75285035 -0.07658147 0.85538185 1.6471566 0.32047623 -2.8243582 -1.1705898 1.2184424 0.9151102 3.7234697 -0.3564964 -2.7363293 -2.9492438 1.6865841 -1.5267138 2.1164465 1.9057835 0.2688101 0.56894964 -0.89940983 -2.1261525 -1.5086118 1.4670492 -0.93751776 1.3080958 2.6753974 -2.6298544 3.3407881 0.37836152 1.3895195 -0.27834514 -0.22863914 1.8739785 2.8822055 -0.533914 0.74528486 4.7550254 -0.075425774 0.33292907 0.22342592 0.28189182 -1.6772552 -2.4598043 1.3907266 0.7960309 1.9026664 0.9304944 0.5880808 1.6320037 -2.4007072 0.82214266 -2.3346786 -0.15799126 1.3002586 -1.9013971 2.0058842 2.176716 -3.9710612 -0.18221897 2.6137733 2.6387782 0.6322584 -2.0542443 1.9058071 -0.2844082 4.8391876 2.6886694 -0.4360574 -1.1619923 0.011023611 0.77493215 -1.8663933 -0.982927 -0.6441057 0.4615503 -2.0807483 1.3444428 1.5532461 0.77887356 1.477943 4.208139 -1.4358035 -0.057548657 -4.465091 0.06601992 0.61884964 -0.030307844 0.21473294 0.52536154 -3.3025477 -1.0929115 2.0852766 2.5038776 -0.24481742 -0.7430561 1.1272962 -0.15876392 0.99212015 2.6816835 -2.263646 0.7328812 -0.30064008 0.5526196 0.063396245 -1.8928692 -0.41132998 -0.79752445 -0.25354746 -0.2373534 0.24653658 0.3312065 -1.0309639 0.22235347 -1.0457975 -1.7069675 3.3368726 -2.6167545 0.027198136 -1.4519973 -0.4158616 2.027579 0.597871 1.0129548 1.9082468 0.10263629 -0.4747777 0.8817736 1.2521942 1.2193936 2.234351 -1.0625333 -0.81804997 0.48213223 1.1966531 -0.5536516 1.997303 1.2444683 -2.386287 1.9824569 0.23881142 2.083477 2.2558231 -1.0224293 -1.4995703 -2.053081 1.4472922 -3.5732055 1.2231029 -2.6288803 2.4141762 0.012670264 0.64487445 -0.42523637 0.30322796 -0.6468266 0.32673264 1.0157478 3.2974515 1.9079398 0.8769837 0.7809044 2.7248683 2.4211519 3.7220707 -1.3896456 3.1216202 -1.0154308 0.75480247 -0.41267353 -1.5006047 -1.016488 -2.4754589 0.4954228 3.3630104 -0.9995661 -0.014510408 -0.5626941 0.6641292 0.9108473 4.6585107 1.4079556 1.1112573 -2.538584 2.6393056 -1.3430935 -0.7902498 -0.17162946 1.6146581 0.25235742	Ethylammonium nitrate is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethylamine. First prepared in 1914, it was one of the first ionic liquids found that had a melting point below room temperature (m.p. 12℃). It has a role as a protic solvent. It is an organoammonium salt and an ionic liquid. It contains an ethylaminium and a nitrate.
53477656	7.0424905 10.769725 4.468052 -4.6369805 -6.7807984 -20.427538 -3.0547738 -2.1229212 15.130717 14.176254 11.541016 -13.387724 -13.211682 21.08862 9.246789 -2.2518063 22.092619 -10.590026 -28.6089 15.0884495 -9.542367 -28.572908 -19.687418 -2.0510697 -18.856966 7.5401993 0.8974974 22.798895 1.0037358 -13.826156 4.2208915 1.2775235 -0.8950504 14.840424 29.088991 -1.1228112 -5.8047442 14.684935 -5.5640297 0.57533956 -18.324783 8.474983 19.06017 -3.8090456 -5.123041 -0.1875177 0.025014516 4.4926486 -4.588084 21.462555 13.736455 -12.2942295 14.616299 0.95447505 15.045663 14.581256 -3.7684894 19.430729 -5.3061643 -1.9760933 14.407331 -15.76914 -4.8553104 22.71679 -11.210301 -6.6946855 6.1442213 8.177005 0.8644742 -12.382919 -8.721305 4.4512286 -18.282675 0.502455 6.9017153 -11.235397 -13.219967 23.143085 3.9167478 8.12984 -10.4048605 -8.575984 -5.8751283 12.542857 7.659459 -7.322502 10.91789 -4.298831 18.623861 -6.0047607 6.112475 -2.8397563 -7.3509474 5.159549 -2.0294538 3.3533359 6.6596365 9.19879 -8.70241 -8.006191 9.403089 -16.081377 -17.564264 2.8151166 14.3194475 12.592333 -10.00626 -12.777191 -3.1869142 14.895404 -17.56721 14.039714 8.941295 -3.833918 22.422527 -14.872841 -3.3957949 -0.086797126 16.628023 18.283888 13.638022 8.21408 -14.018189 -6.059094 17.30941 -31.461569 23.308266 9.643536 -14.913275 16.02587 0.10942538 3.7533207 -21.388735 14.381289 29.407957 11.880393 10.060193 0.40445924 25.895994 20.947336 -15.847227 0.72827953 5.884432 8.901455 20.266617 -16.352365 -16.589108 18.476757 -14.568732 1.294421 -0.15071431 0.5900196 -15.360242 5.2487464 8.162272 4.041249 20.256987 13.966848 25.694056 -9.67688 -20.093054 4.626275 -13.016504 -4.326566 -12.04054 -0.9669341 35.965965 8.597544 -17.618103 -5.368173 10.689948 17.241268 5.6989436 -0.8247967 -6.266192 -3.0407577 6.20147 18.070568 -4.150145 1.6541429 -15.922003 8.324082 -18.761137 -1.1814775 7.975541 -3.6064477 -6.348844 -4.0126915 4.860676 0.7685477 16.387337 11.649552 6.6716614 -2.4469872 6.998018 6.686893 11.657674 -1.5060081 3.5211945 5.5247073 5.483362 3.7695894 11.956957 23.658567 8.578419 5.2058454 7.336771 0.7272438 4.641823 15.6711645 2.0930505 -3.209158 -17.665966 -13.338509 0.6357386 7.441989 -1.3686602 -2.9453137 5.5301647 -0.8472739 5.6932273 -9.746319 -7.126763 6.979127 -2.1342669 -21.996174 -11.010385 6.267306 6.986875 12.980633 -1.5991378 4.504333 7.582574 -4.2762165 1.216616 4.872695 14.657615 -1.4399297 -14.400961 -19.312777 -9.647195 -0.23788978 -8.91496 1.9274043 -1.3221774 -1.0035278 -0.5969189 4.2003975 -7.564724 -10.0212345 3.72285 4.233462 -10.654492 5.44036 7.6586094 19.859938 6.5654187 -18.565002 -1.100261 3.409038 -18.15245 -1.8817493 -5.042496 -0.33738163 -3.0129123 -10.580551 10.244942 2.8926208 15.054002 -6.441164 2.125344 -0.12153554 -3.3732812 16.255217 21.529604 11.196098 -3.239335 -2.373116 1.2414424 -3.0892475 -12.572975 -7.403573 0.76048183 -0.53647494 6.912073 -14.530066 -20.939188 -3.2414446 22.799067 9.373881 12.666188 -6.7447906 32.04534 5.741717 -4.128793 -29.331423 -0.31758153 -8.486745 11.3179455 11.511957	Soyasaponin III(1-) is the monocarboxylic acid anion formed by removal of a proton from the carboxy group of soyasaponin III. It is the major microspecies present at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasaponin III.
11717831	0.2775777 6.784182 -3.0810945 -2.9161322 3.0538235 -6.583774 -11.21122 1.707762 -1.7016947 3.5110884 4.487859 -8.469475 1.0920438 6.073114 -0.65912724 -4.1352315 5.575479 1.453619 -16.683447 5.603535 -0.70943534 -0.6115775 -5.498705 -8.247528 -3.2791624 0.9949893 -1.7572894 9.541417 -3.0191357 -7.303326 1.5774673 1.3202264 2.5597034 8.48063 6.390487 1.2998028 -1.5663452 4.900717 4.759933 -4.109085 -3.6064525 2.1050773 -0.29089674 -2.864924 -6.14884 -3.9548383 6.515619 -2.8481264 -1.5256323 2.5042958 8.576712 1.1801639 3.5067465 5.554316 -2.9187627 -0.75324976 0.23842597 -4.323038 -4.801099 -5.139017 -2.1765041 -2.9947932 -0.72202486 5.675239 -2.1954088 2.7733734 1.4073533 0.9742217 -3.7313423 7.5343328 2.1785722 3.0927467 -5.578478 -0.37183917 -5.759839 0.7458101 -5.0298395 5.595619 7.26467 9.9768 -0.48765066 -3.7061644 -1.9710054 8.143495 -1.3982469 -2.8037875 3.288645 -0.7919419 9.241722 -2.5743594 -4.954046 -8.104168 -2.2686725 0.73016626 0.5432142 0.5257613 1.8613857 -3.8238313 -4.1061068 3.5181632 3.640501 -2.2306018 -6.2628455 -0.2563875 1.2113533 2.68552 3.232695 -1.7180953 -1.9895587 7.0027156 -3.3883889 -2.4671175 -3.3659575 -4.4964504 8.866199 -4.18969 3.1012383 2.7730863 4.663505 7.2885923 3.9429035 -4.959349 -5.7914114 -0.24571212 7.969698 -6.4614196 12.487515 5.5200176 -1.6045129 4.6007442 6.510448 -1.5077039 -8.595817 5.613649 10.725062 2.4505408 -0.83863425 -1.0384146 5.1057315 6.5317745 -0.9238107 -2.0790527 3.8597207 4.762274 8.814257 -5.788109 -7.2291512 8.3761635 -11.357137 1.4002011 7.443738 -2.9386997 -9.191487 1.9579535 -1.2922661 0.97511315 4.1496396 4.379263 1.6419144 -5.253092 -3.7243204 -1.5454707 -4.9002385 -2.4058037 4.397867 -8.478795 14.548226 6.6220174 -0.55399805 -4.5638175 -4.782266 -1.4192746 10.212647 -6.680577 4.4708705 -4.733188 5.778932 -1.5913894 -5.576722 -0.55312073 4.4380097 -0.0591007 -0.777673 -4.617696 6.0629787 0.87729734 -5.885529 0.5787264 2.357661 1.1081522 12.733736 -0.33441073 -2.2147121 -3.5521042 -6.441669 -0.97157925 -0.62681717 -0.6755378 4.270389 -2.1477797 2.8622894 -7.9360824 1.9964417 2.1359432 1.4318644 0.7106171 -1.309019 -2.306399 6.962962 1.8113772 -2.9178972 10.761521 2.9023519 3.153604 8.091036 6.9278708 -2.4484348 6.8147993 0.98784405 -0.06476721 5.4084115 -10.383305 -6.560146 -2.666662 -8.32325 1.5500551 4.0063324 -8.489871 0.9143499 0.23754488 -1.1116712 9.681308 -1.0128046 -2.885353 -2.931022 5.0246964 2.0096369 -0.18867736 2.0424697 -1.6689895 3.512847 -7.855946 -2.539713 0.03020263 -2.1260858 -3.8706129 6.831869 -1.0664381 -3.225709 3.2975035 2.6216512 4.101027 8.103177 2.125797 -3.5124238 4.131377 6.222365 -11.051317 1.7360393 -8.622292 -3.149626 -4.2317696 -7.0556097 0.2056 -2.7074962 -1.9304596 2.9914773 4.6998916 4.1800976 2.172863 1.5592301 0.05741088 4.0121326 12.0105095 15.061466 -4.2916656 3.4635592 4.475235 -1.2395099 -3.4464917 -7.6465664 -11.91966 -8.052182 3.5034227 2.6643252 -3.0365088 1.6458498 -3.1096652 4.7301135 -2.4567044 5.1154356 2.3774168 9.379075 -2.611573 3.7901208 -8.968702 1.615214 4.8726096 2.4742317 6.649886	BAY 60-6583 is a member of the class of cyanopyridines that is 6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-sulfanylpyridine in which the hydroxy and sulfanyl hydrogens are replaced by cyclopropylmethyl and carboxamidomethyl groups respectively. It has a role as an adenosine A2B receptor agonist, a cardioprotective agent and an anti-inflammatory agent. It is an aminopyridine, a cyanopyridine, an aryl sulfide, a monocarboxylic acid amide, an aromatic ether and a member of cyclopropanes.
76073169	-3.840419 5.334994 -5.896331 -6.035469 2.4101882 -10.929314 -10.856827 8.86964 -6.4166074 5.923234 10.437226 -14.327936 1.5820019 17.343658 9.197137 -6.3234844 4.0572867 -0.62860453 -17.415848 7.1416993 -11.333522 -3.5298207 0.80163753 -11.784524 2.6737888 0.25645465 -2.3298097 12.7769 -8.3363695 -7.461393 -2.7298923 -0.22392839 3.4436688 9.742595 -1.8275461 10.548063 0.63028294 7.1167574 -1.478281 -2.183823 -2.1146474 2.487274 5.144975 -7.6869226 -5.4081335 -3.054707 17.031511 -8.158017 -0.8391424 10.101664 9.209067 -0.15320522 7.312447 8.291626 -4.3075867 -0.6119634 -7.212993 -8.853132 -7.9419537 -1.7194766 -3.0929663 0.42648828 -1.8129187 0.28561345 -5.121876 4.216504 -1.5206763 1.3694186 -0.9130747 5.3487997 3.5371122 0.99666536 -2.9538724 0.4671113 -5.5991454 -4.2497325 -7.5357876 11.44997 17.467394 13.7846155 6.0019574 -4.6025796 2.8755248 0.736686 -2.7607987 -1.5637847 0.860047 -0.42215645 14.005134 -4.853107 -3.4465585 -9.178863 -3.4877195 -0.21820387 1.7152892 3.8070307 5.304894 -1.2485231 -8.827512 4.7994623 -8.574941 -7.960983 -10.836478 -0.32376796 6.0409546 1.7819933 -0.12646163 -10.468278 4.358074 4.585594 -13.237581 -3.4662673 -6.807643 -7.7209673 9.321702 -4.512858 9.396689 3.9741707 -1.4518198 14.962797 6.2087026 -1.4886097 -9.587746 -7.1435137 14.425794 -12.526042 11.399822 6.5601997 0.41396433 4.5127463 13.035492 -1.4914718 -12.279157 3.568459 9.992412 5.0082912 0.3740867 -8.321755 5.025242 10.330983 -9.132664 -1.0938268 -3.4634972 3.2079139 19.025808 -11.093991 -4.424458 5.2027726 -11.763795 2.2248926 16.138618 -12.794906 -17.69665 0.49186772 -4.472698 -1.0354463 5.6539984 -0.05620183 1.080262 -11.1747465 -1.1078508 -1.9272999 -10.987537 -2.1782138 10.908634 -5.1024585 13.064124 7.8907666 -4.860191 -3.7337434 3.1585205 -0.16278626 13.05581 -2.0364377 5.0375643 -6.9516945 11.379098 4.1360617 -10.582778 -0.9215784 12.818393 5.2341366 -8.541293 -2.9242353 6.92542 3.4663835 -11.190906 8.313297 -1.8864545 1.8336259 13.592356 -0.6607981 -0.21607888 -1.6417577 -8.094929 -7.6314073 2.7076986 -0.15943116 -2.1413512 -2.322202 -0.16945165 -19.704086 5.097035 4.5822034 0.7810733 4.469964 -1.1773751 -3.0763848 10.765087 8.380542 -7.486289 15.373198 3.84319 5.0920186 8.725234 2.1014378 -4.065158 7.5201664 -2.9735618 -7.180175 0.9418533 -15.983032 -15.557546 -3.1135805 -12.037348 -2.067982 14.242562 -4.162397 4.3268557 -7.4474516 5.1637473 21.271944 2.933033 -4.506784 -4.455544 1.554901 -2.380849 2.069701 1.5467997 1.0871367 2.0320957 -10.238869 -5.719312 1.155668 -4.665133 -4.509549 11.859037 -0.80164385 -10.438432 4.0155616 0.5153409 11.2749405 11.7348385 -1.0039546 -10.846811 -1.2911457 6.629267 -7.0773425 2.8470397 -13.186127 1.678797 -3.965817 -7.3691425 7.9444723 -12.830879 -1.7396681 -2.0374737 1.6857654 -0.31847212 11.227192 4.2662606 -5.536116 1.447682 16.97827 20.821556 -10.84808 5.1447124 9.286395 4.12069 -3.6149004 -15.634595 -15.273963 -10.097937 13.70822 10.651065 -7.714945 10.898089 -0.9887063 12.419216 1.3964255 5.6086073 -0.07356237 12.88965 -7.893426 2.474449 -9.114564 2.1601162 4.548401 2.6606038 6.587385	SR9243 is a sulfonamide resulting from the formal condensation of the sulfonic acid group of mesitylene-2-sulphonic acid with the amino group of 2-(m-bromophenyl)ethylamine in which the nitrogen is substituted by a 4-[m-(methylsulfonyl)phenyl]benzyl group. It has a role as an antineoplastic agent, an apoptosis inducer and a liver X receptor inverse agonist. It is a sulfonamide, a sulfone and a member of bromobenzenes.
5460194	-2.2120857 5.023509 2.8816767 -1.935894 -1.0389422 -11.874825 1.0016433 0.30358535 5.08997 1.4442339 0.41914183 -4.5240803 -4.992988 3.752929 1.2877698 -0.835114 2.3059323 -3.9019575 -14.081273 6.8620214 -4.1436687 -7.8827534 -5.114826 -4.320882 -4.89323 1.0810227 1.2610816 3.3857608 0.39601836 -3.5360494 1.1736802 -2.0278728 1.6455638 5.1308756 9.135317 1.7044474 -2.907892 5.947454 1.1115842 1.4395123 -5.992061 1.3016613 -1.6912826 -0.112431444 -2.9065604 0.39796543 -0.21076804 4.225887 -1.02119 11.200534 4.333067 -0.59336656 4.0728145 0.45610416 7.3986025 0.14809549 -1.0570008 4.82337 -1.4935594 -1.858828 0.8466958 -4.7879567 2.0174134 4.0264163 -4.113976 0.8578999 3.0570512 2.2095175 -0.32712764 -3.5183141 0.92402744 3.9984946 -4.453545 1.9241192 -1.0172969 -3.3458955 -7.8638277 6.1520686 -1.2881202 1.9505091 -5.2201977 -4.386245 -2.722341 1.9352598 3.0790286 -2.06714 3.9145026 3.1040268 5.3559313 -1.3647937 -0.4601351 -1.5442617 -0.35747674 2.0706193 -0.22324562 -1.2890625 3.4676516 1.7379253 -1.345558 -1.5179385 5.112616 0.108158015 -7.1976523 -1.8859808 3.1799908 1.2602212 -1.3548273 2.740656 0.60763425 1.630218 -3.425118 1.0098337 1.4442292 -1.7147132 6.9017935 -5.0218186 -2.4541903 3.2253904 4.91443 4.5341673 4.973644 2.0100465 -7.33288 -2.1313736 1.8651471 -9.342831 8.539111 6.034316 -6.9042277 3.3156443 0.67916644 2.6591165 -6.377185 7.501777 12.018888 2.442346 2.2877462 -1.1537364 10.807856 5.8116193 -5.1564965 0.6052827 2.4405935 3.1505883 13.451281 -5.841638 -4.852866 8.705351 -6.391606 2.1105506 5.3213716 1.3951895 -6.5623446 2.2085035 0.43208745 4.284389 10.344862 5.508472 10.415503 -2.6406536 -9.695142 0.4960731 -3.7418964 -2.0433872 2.4037497 -2.5114083 16.100601 3.8518527 -4.7538967 1.027322 3.504641 5.8869224 4.6129265 -1.7147872 -1.7945545 0.35357118 9.189535 7.328418 -3.0740333 -2.6131942 -4.0326653 -0.66841245 -6.692172 1.0815225 2.197053 -0.8603695 1.7030059 -3.9084303 2.407023 0.104343794 5.3223677 4.1053014 1.8034707 1.9816064 -0.443461 3.9727068 2.15308 1.4704989 1.2594664 0.09879294 -0.79935837 0.26264143 3.4961169 7.250913 2.6783953 -1.0177429 -1.0891123 0.020766392 0.8331551 4.6789665 1.7520651 -1.1766448 -4.47521 -2.0782433 -1.7214558 3.5647945 -2.7531397 0.19783649 4.8388233 -3.491663 -1.762576 0.049755108 -1.2666951 6.260764 -3.9388878 -4.374444 -5.70451 2.772976 0.9103411 2.675696 1.0647594 1.9526211 -0.03602372 1.0447714 -1.1817033 -0.38888958 6.041669 0.49815595 -7.794871 -2.8581324 -1.8520432 -1.6195728 -1.016003 -1.0576308 5.429235 0.59235823 -0.7709015 -3.530522 -2.409326 -0.58242595 3.42911 2.4798908 -3.431333 2.8713431 3.584047 2.8860781 1.0767993 -7.818274 -2.9456682 2.5108984 -3.6614113 -4.2565823 2.0778785 -0.083545074 1.2132884 -1.8166311 4.932076 1.4803114 4.4840164 -2.334672 0.018305704 0.9212995 0.23602134 1.0035369 9.145871 8.832342 -1.0128468 -4.3799396 2.2696245 2.3843572 -0.57740164 -1.5811025 0.8290537 -0.20372257 6.309231 -4.3333263 -2.6820748 -2.0728126 6.5804524 2.099941 3.7384593 -3.821988 9.724949 -2.7933636 1.5176327 -8.32655 -1.6784075 -2.3862023 5.4929423 2.7497494	2-(alpha-D-mannosyl)-D-glyceric acid is a D-mannosyl-D-glyceric acid where an alpha-D-mannosyl residue is attached at the 2-position. It has a role as an Escherichia coli metabolite. It derives from an alpha-D-mannose. It is a conjugate acid of a 2-(alpha-D-mannosyl)-D-glycerate.
46906091	3.0317082 2.8396378 0.8814762 -1.4215238 -5.1445346 -7.4602594 -1.1695387 0.78282267 2.807202 4.3728213 1.6895989 -0.87023777 -2.0160863 1.4842051 1.4951222 -1.395836 2.7117574 -1.0938013 -4.5489044 4.383522 -4.4128423 -7.074394 -5.6613345 -1.5583707 -3.0005505 1.6756227 1.1467923 3.15288 -0.06452695 -3.185443 -0.6418372 -3.7783158 1.43296 4.4665475 5.9719715 -0.118477836 -0.40830866 3.9170713 0.22543141 2.4755037 -4.599626 3.476136 5.335137 -0.12664388 -0.38780877 0.1956641 0.7596252 -0.838442 -3.9560761 2.9846027 6.3309493 -2.6709366 4.210138 2.4344404 3.8737395 2.808066 -0.42440268 1.7061232 -2.4495249 -0.03254839 5.0872283 -2.6317625 -2.6822007 4.052397 -3.1894283 -0.6062491 2.4715042 2.1448445 0.8873901 -3.0902505 0.8791437 2.814829 -4.621629 -1.4532763 -0.18575084 -2.4776766 -2.9214494 2.343023 0.829914 2.608669 -3.4549737 -4.473771 -0.88390833 1.9221896 3.1201003 -3.4290767 0.56242996 0.34759888 1.4992052 0.3147347 1.363605 0.77765 -1.8062223 1.7326 -2.5416188 1.4120504 1.8966507 -1.4802382 -4.1093764 -3.6692266 2.62012 -3.3820539 -5.094545 -1.616847 2.837442 1.0710297 -1.3299441 -3.938171 -1.3759464 2.2256644 -1.7370007 0.93740505 1.58278 0.95186436 6.613545 -2.2086427 0.7812981 -0.19375452 5.4227552 2.1161249 2.6799679 -1.0481242 -3.5041091 -2.0886922 4.3717027 -6.1198874 5.4488506 4.4693804 -3.0422876 2.7990618 1.9648718 2.067932 -7.517258 3.8750355 8.061296 2.394526 3.0688884 0.113238916 5.871777 3.7661533 0.008434543 -1.4873731 0.37423348 3.7244186 5.6029162 -3.9777749 -2.638642 4.3219867 -0.9083994 0.93274283 0.4439758 0.30302486 -4.0454254 -1.0939283 1.6140344 1.2129196 5.7288294 2.215074 2.7223322 -1.1704446 -6.807123 -0.2540277 -2.339256 -0.608836 -0.5439698 -5.101265 8.353711 3.23695 -7.271007 -0.82257247 0.5086437 2.3792887 2.9735947 -0.1733373 0.64528275 -0.3300877 2.3977287 4.62734 1.5740662 0.53865725 0.26552197 1.5308158 -5.0678797 0.64354515 1.0159045 -1.7998146 -3.8163688 0.3140696 1.2864356 1.2903284 5.092687 2.989021 1.0382302 0.8148715 -1.7296748 2.1504512 4.703319 0.52618325 1.1535996 0.54554576 -1.421716 -0.68521065 2.043543 6.250467 1.3454105 0.28421497 3.6548626 -1.2331041 2.1805134 4.318791 0.025580347 -0.49590248 -2.6719236 -2.1893103 2.7493646 0.24808836 -2.4982336 -2.8048618 1.187241 -0.35282886 1.5413579 -2.6315105 -2.8352864 2.439655 -4.389984 -3.4460678 -1.5694861 0.761623 -0.8688467 1.8236477 0.8181603 3.0972297 1.4165246 -0.78001755 1.2982022 1.177813 3.5338612 -0.46994194 -2.9609923 -3.912229 0.5169049 -2.222245 -4.2617846 0.71316385 0.3460734 -2.6434355 0.982116 1.7514095 -4.1747923 -3.519556 4.223909 1.6119368 -1.4379379 2.6093788 1.9135929 3.7588544 3.0716815 -4.566731 -0.22087368 -1.2288116 -3.3284152 -1.0509146 -0.738413 -0.12367459 -3.224428 -2.446179 0.9051768 -0.5933432 3.9635887 -0.09031159 0.058603816 2.2393644 1.271455 4.09699 5.047303 0.20395578 2.2666478 -0.45895135 -2.1537857 0.18548095 -2.6448178 -1.2397436 -1.325516 0.34652463 2.2747912 -4.0347705 -3.6225493 -0.99349374 2.6347773 0.8615089 5.2694945 -2.5494294 6.92056 -1.1606773 -0.5181476 -6.593845 1.0736809 -2.9589565 2.5763912 2.9418974	8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate is transition state of the chorismate mutase catalyzed Claisen rearrangement of chorismate to prephenate. It is a conjugate base of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid.
49867371	0.14294505 3.410061 0.17408343 0.1374915 0.1051637 -7.0658865 -0.95057076 -0.6518916 2.6832504 2.2964747 0.007942885 -2.5853832 -4.5042253 2.608172 0.9519578 1.3728834 1.8956211 -2.2961438 -8.311171 4.31177 -3.141809 -5.6304893 -3.993637 -1.2827239 -3.1955795 2.7405524 0.3272537 2.1287057 1.2130802 -1.4348043 1.0709546 -0.600107 1.1425507 4.338964 7.670697 -1.0297837 -2.7864711 2.855061 0.23496997 -0.49025926 -4.8735547 -0.2774505 0.06711699 1.2139493 -1.4170002 0.3298561 -0.047057223 2.1723554 -0.9855449 7.7003284 2.924893 -2.2127447 3.9065456 -0.608109 4.847058 0.19955608 -2.226052 3.4178135 -2.155075 -1.0169916 1.7839255 -2.4327948 0.6671386 3.3399076 -3.0570974 -0.66544706 0.73809433 2.6402009 -1.5276414 -2.2626832 0.15625805 2.6488461 -3.929334 0.14093308 0.36210954 -2.5073016 -5.404152 4.2632995 0.7135515 1.5224831 -3.8004293 -3.3366635 -1.3520895 2.5207849 1.3272674 -2.2567718 3.8500144 -0.4887505 3.432061 -1.0373914 0.6195977 -0.36660635 -1.3929442 0.9377573 -1.9100546 -0.5877943 1.8744395 0.8343578 -0.07892425 -2.4555197 4.006015 -0.6412916 -5.061671 -0.035371542 5.8150992 0.46508262 -0.39027914 0.45663697 0.012046564 1.1007028 -3.2761302 1.040395 2.2992232 0.2879675 7.1110706 -4.812937 0.02660751 1.9204416 4.376089 2.4827528 3.2310424 0.25223076 -5.886477 -0.76892084 1.6869378 -5.7604623 6.3868065 2.5225258 -5.608754 1.998883 0.89830047 2.2166388 -4.255833 4.6997685 7.877663 0.77949494 3.2351637 -1.7579541 4.381775 4.2886567 -1.5270609 -0.19692019 1.7574146 1.243722 6.621583 -0.0046868995 -2.9956982 6.3638177 -4.792304 1.3432254 3.8476925 2.3483684 -3.341897 0.05476764 -0.0011770278 2.0178947 8.02872 2.5521472 4.7993445 -1.9403343 -5.9024715 0.07686901 -2.8492146 0.29210877 0.7365211 -2.0124512 9.287958 2.4703932 -3.999803 -0.7116513 2.171368 3.5162108 2.5524993 -1.324614 0.10542855 0.69342536 2.9260526 3.990316 -0.1251538 -0.26705745 -4.0583134 0.85702443 -3.089505 -0.8448638 0.68132764 -2.3520346 2.0634062 -4.516242 2.271764 0.04955916 2.2281559 2.6578524 0.42165267 1.7422717 -1.6808712 3.5840704 0.25891963 0.555426 1.1007342 1.441919 0.5310763 -0.7936988 2.7646894 3.2630203 2.4658446 0.24982505 -0.47029743 0.53993756 0.48801202 3.1642342 1.2731293 0.21670805 -2.7766502 -0.634807 -1.6606392 2.9199603 0.07257404 0.3561107 0.7101485 -2.835625 -0.1683895 -1.9758427 0.8522338 3.6123755 -1.1073775 -5.065907 -4.874484 -0.9621301 0.5398284 1.8534474 0.31041464 0.34370902 0.9354031 2.983404 -0.6418725 0.7537812 3.8162262 0.20600194 -2.3543832 -1.0891469 -1.8264396 -1.9716904 -1.2962571 0.40283456 1.8581188 -0.056009293 -1.4091458 -1.4568119 -1.2206048 -1.4179401 1.3417894 0.5880581 -2.1207373 3.8203666 3.5888302 3.850771 -0.027238138 -7.473769 -0.2501918 2.4558318 -2.6476214 -0.41389024 0.27547207 -1.0427195 0.8393532 -1.1880618 3.4091885 1.6743197 3.7085185 0.834997 -0.60326785 0.47717807 -0.45577008 -0.87929463 4.9026217 3.2946434 0.3842687 -3.2775822 1.5393044 1.5587933 1.1884398 -2.6990955 0.94858533 -0.17592956 2.8646142 -4.8199997 -2.8553944 -1.1666348 3.247558 1.5373652 0.36054915 -4.0617433 6.1849523 -0.82575387 -0.018746074 -6.3035145 0.17602095 -1.9748436 2.3480172 1.0236514	2-deoxystreptamine(1+) is an organic cation obtained by protonation of one of the two free amino groups of 2-deoxystreptamine. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 2-deoxystreptamine(2+). It is a conjugate acid of a 2-deoxystreptamine.
23305215	3.9895551 4.55003 -3.5396101 -2.1351607 -3.6261616 -2.3505814 -5.620427 1.4141726 1.001649 6.6642523 1.6115044 -2.7928066 0.34489152 9.685051 1.0424124 0.35010514 7.4653506 -2.5918858 -6.765611 4.5009565 -3.3093169 -6.95767 -7.507204 -2.5040853 -5.9412427 0.11264695 2.1444821 9.876827 0.6972708 -2.768907 1.2300271 0.26676598 0.3271633 4.446748 7.435378 -0.7111869 -0.08330548 3.2447653 -2.8339918 -0.90344715 -3.4681277 3.117865 7.8573084 0.8563829 -0.15070587 -4.374718 2.123151 -2.0544007 -0.78271407 4.6922874 5.507106 -4.125204 4.615745 0.5078609 3.3545487 2.5320816 -0.68357337 2.743354 -0.74503577 0.3899482 3.9580777 -2.7948184 -2.779994 7.442643 -2.4654858 0.04520893 1.8284806 2.8182008 2.5671384 -1.932102 -0.60665804 2.8272262 -3.1171935 -0.75134593 2.108415 -3.1590092 -4.44328 6.3244886 3.656457 2.5977032 -4.374867 -2.2416222 2.4790618 4.399629 2.073135 -4.4405117 3.4699538 -4.1065536 8.239797 -3.7774425 -0.03431475 0.72992104 -0.73582274 2.5507672 -2.6633177 1.1341088 1.3667995 -0.46058372 -1.8563415 -2.4707973 2.0078676 -5.97052 -7.517143 -1.0613883 5.138025 2.107854 -4.126666 -3.7115126 -1.5050688 3.0711076 -3.656125 0.47217223 1.4152238 0.18218791 4.3935933 -5.495756 -0.08262447 -0.03943426 5.8607697 4.413142 1.813733 0.4698545 -2.3955843 -2.32966 4.041463 -8.249034 6.498365 1.2013639 -3.4424891 4.9566693 2.8397646 2.237463 -8.553092 3.4554856 8.614383 1.8471613 3.1003819 2.0392272 5.3003044 6.5847526 -2.3629138 -1.2625784 -1.1707247 3.8815756 3.3517492 -4.4666505 -2.0374901 4.45454 -7.068491 0.94573945 -0.9802191 -0.43198934 -6.6626163 2.4932482 3.7446265 -2.7365086 5.6510334 4.704591 3.3609285 -3.4457247 -6.544066 1.0922031 -4.015866 -3.244985 -4.2473555 -1.7574563 5.731022 3.3058925 -4.2812066 -3.0906563 -1.448303 1.8741971 2.8874903 0.357181 -1.7128204 -1.9752172 1.193394 5.967295 1.0781287 3.668808 0.12641102 2.9873867 -3.3120992 -1.08927 3.103136 -2.2586608 -2.6613998 -1.068481 2.0519357 0.6688961 4.0532665 3.3210318 1.796827 -1.4629501 -0.56685174 1.471972 2.9065678 -0.6716653 1.7744817 3.6155808 1.320596 -2.6325865 2.9118807 5.880236 0.9759737 1.7250009 1.2735901 -2.306538 2.1339006 4.629339 2.1424084 1.166984 -2.765353 -3.0378637 0.38436875 2.8129194 0.20431736 -2.2919803 -0.0130862 -1.8787469 2.494766 -2.2802129 -2.604791 1.7922773 -1.8955022 -3.8255646 -1.8897609 -0.09166488 -0.5004573 1.4270049 -0.09715304 -0.5038209 5.6447268 -2.3264341 1.7436723 2.6252847 1.9566141 0.38603306 0.14361961 -5.0272174 -2.7513032 -3.1478157 -2.9325063 0.10938546 -1.8801683 -0.94103175 0.502766 1.4616843 -2.1296957 -4.44886 2.5660675 3.3297224 -0.41386306 2.293386 0.7262724 4.708871 4.7280903 -5.535775 -0.16388327 -0.061544284 -4.8250833 -0.5536255 -3.9908507 -2.181163 -6.8706956 -1.1889464 1.4345437 -0.93109584 2.2466626 1.5234866 -2.3413265 -0.63034284 -1.1315567 2.9783053 3.8867316 -4.16562 0.31197488 0.50345385 0.12104583 -2.313033 -8.582664 -2.2064044 -1.258648 2.3280902 0.699617 -7.3252625 -6.682905 -1.484897 4.8548727 1.8854599 0.15704808 -1.730513 9.331461 1.4346632 -1.7928952 -9.44376 3.0171762 -2.2372003 -0.90432173 5.640003	Versicolactone B is a sesquiterpene lactone with formula C15H22O3 that is isolated from Viola yedoensis and Aristolochia versicolor. It has a role as a plant metabolite. It is a sesquiterpene lactone, a secondary alcohol, an olefinic compound, an oxabicycloalkane and a germacrane sesquiterpenoid.
129626738	5.3724318 3.250968 -1.7407979 -3.041585 -3.975759 1.7811401 -5.2963185 2.5294306 -1.1698264 8.780101 6.00315 -5.870694 0.50267184 9.898404 2.0241652 -1.0468822 11.20985 -2.4660738 -5.1248474 1.7739655 -2.6180067 -7.619016 -7.2284827 -1.6412652 -6.4462123 2.7438295 1.0118908 12.132146 -1.5159703 -5.5601745 0.6067153 0.8792805 -2.4191005 4.858101 8.479995 -0.59563696 -1.3864241 4.2026343 -3.710215 0.33244586 -2.6480029 0.90450066 11.223534 -2.5160315 -2.729628 -2.1139307 0.0055841208 -1.4098289 -1.3649063 3.2667894 4.806562 -4.948182 4.580653 1.4714571 2.055181 6.3212867 -0.5910467 5.402325 0.18346354 0.13738574 6.0734835 -4.8619847 -3.5098555 10.821374 -1.3449771 -1.8310974 1.0290083 2.576251 4.1547976 -3.623853 -1.4028659 2.4763012 -6.13236 -1.8444699 2.5679803 -2.6412365 -1.7366964 7.038467 3.8644555 4.185507 -3.789727 -0.8293857 0.70521533 6.9023833 2.3847318 -1.9145439 1.6925492 -4.2348056 8.850782 -3.5391645 0.6313379 2.6649628 -0.10031203 2.7935648 -0.85962635 2.7049425 0.26285616 1.2970527 -3.7402008 -0.38276458 2.1247094 -8.379666 -5.320435 0.3772012 1.0818877 4.4695644 -4.2761555 -7.1027985 0.13319318 6.082273 -4.708331 3.2705474 -2.3307095 -0.96204615 1.8641186 -3.8597932 0.2551454 -3.1289825 4.4285398 7.4977503 3.0060267 2.3375733 -0.5905178 -1.6829305 5.4172893 -9.303867 5.547825 -0.008333564 -1.8186609 5.586049 2.0240433 -1.772307 -8.146982 1.8321148 6.089 2.1535704 1.684308 2.8353682 8.721553 5.787304 -4.7985954 -1.0497994 0.2918133 5.4025984 1.8296354 -8.242385 -4.195447 4.1370535 -6.669413 1.3106167 -5.856813 -1.4161539 -7.5922656 3.4160957 4.8416147 -2.5308855 1.8283459 7.3577533 7.055771 -4.7813144 -3.6547823 3.7256112 -3.1296253 -5.065829 -6.196032 1.5678668 2.9142294 3.7257297 -3.3866591 -1.4963647 -0.5488333 3.7890086 -1.4342562 0.55666804 -2.1891563 -2.843715 -0.18473467 4.384349 -0.26617807 0.6012733 0.045889948 3.2381902 -3.3503335 -1.0416355 6.4870563 -1.4035449 -7.966028 0.8405725 1.5870155 2.5350835 6.592015 5.599813 1.7465563 -4.253734 1.2149053 0.63790333 5.18275 -1.3292042 2.7594442 3.1788077 0.40223464 -0.38274792 4.9784236 6.6389866 -1.5777549 -0.47128588 3.6361792 -1.7882572 3.1556184 3.9495811 -0.29099566 2.0163412 -3.1734066 -6.593667 3.169838 -0.87607133 -0.10139687 -3.7012806 2.9626691 1.0930154 4.2700305 0.2862387 -4.7276363 0.8274882 -5.105898 -3.9631004 -2.3101754 1.2828115 -0.42144096 4.660151 -1.9954922 0.1639629 3.7739024 -7.153006 2.5583808 2.7794356 5.0552864 -2.2897208 -0.6947063 -8.825614 -2.426899 1.4093205 -2.2097197 -0.99619937 -5.549924 -0.7572371 -0.38476533 3.7377858 -2.5716152 -1.9020511 1.408275 3.3815706 -2.004444 0.29949248 2.0317636 6.217149 6.8101716 -5.2652717 0.75755227 -3.141744 -5.6254435 0.50733507 -6.0841928 -2.9831743 -4.940845 -0.9417324 3.2198381 -1.4538261 3.3406086 -1.616866 -3.0799158 -0.35259384 -0.63176966 6.578643 1.5518947 -3.225325 -0.5789827 3.9337773 -0.42435774 -5.5205493 -10.409892 -1.6802769 -2.9069164 -0.08573567 -0.21488637 -4.5658464 -7.9573855 -1.3530178 7.1835914 3.765186 3.8180993 0.93627053 8.798099 5.2939973 -3.4072032 -8.627393 3.0704339 -0.21711534 -0.6020336 6.577173	Labda-7,13(16),14-triene is a diterpene derived from labdane by dehydrogenation across the C(7)-C(8), C(13)-C(16) and C(14)-C(15) bonds. It derives from a hydride of a labdane.
91861247	-4.180618 7.97849 4.1529393 -0.7324113 0.3207701 -23.75618 2.4821434 -2.0682504 14.673305 5.3237987 -0.09800905 -5.7627244 -11.6807 9.961281 6.8704004 -2.5398476 7.225685 -10.844865 -29.547892 14.301499 -7.1883316 -18.569841 -12.946876 -5.440572 -11.34191 2.3659694 2.3022354 8.622986 2.0317512 -7.4654703 3.7549167 -2.2910292 3.1864853 11.27442 20.972519 -0.10482761 -6.8470254 12.589173 2.2700524 -0.31789353 -12.722563 6.0442796 -2.8907921 0.3527168 -2.8529828 -1.9258664 -1.1447684 7.448038 -0.35520968 25.599722 8.692523 -4.5983114 12.697472 1.3368473 18.823746 0.89206356 -5.3534455 12.051694 -5.481681 -2.746616 5.4218326 -8.893345 0.9958588 7.953721 -7.527179 -0.7209487 5.766325 5.794006 -0.37434193 -8.978678 0.14892526 5.085276 -13.431015 5.6608105 0.2552014 -8.439155 -21.511679 13.790604 -0.54688364 4.107414 -12.685313 -8.354719 -6.511368 3.8612673 6.9430175 -3.4371922 10.093436 1.9392781 10.473322 -3.9889376 -2.5048213 0.355826 -0.1508151 4.6841016 -2.37981 -5.1658454 10.201997 3.8325748 1.550961 -5.223594 11.946923 -2.1968257 -16.374548 -0.6114515 11.648915 5.6150866 -1.5429206 -0.13719445 1.2472776 6.5586624 -9.41408 7.405012 3.721454 -2.3006952 17.665855 -11.73824 -4.3148727 6.7776947 12.522344 8.846966 10.956095 4.4817724 -12.799539 -4.462128 8.571541 -24.431911 20.55171 8.923387 -15.760423 10.211497 0.106309384 5.244046 -15.957863 21.204298 25.262838 5.600939 6.0472817 -3.65538 18.987204 17.329035 -10.170803 -0.47020757 3.2956955 4.5402703 25.900446 -9.144986 -9.355033 19.559784 -15.798101 2.2383134 10.059523 5.2237325 -11.964197 5.5590754 -0.23166451 6.5583797 22.242489 11.675649 24.094988 -6.0373187 -22.815329 1.6353189 -10.446088 -0.3879764 7.36274 -3.2947774 33.719833 10.463801 -14.842937 -0.26473004 10.881793 14.748951 9.376579 -1.4440162 -4.137442 0.06048079 15.268836 16.049976 -3.909787 -2.7331483 -13.098661 3.0214953 -11.80438 -0.042361595 1.1375624 -5.2939396 2.4242291 -8.697324 4.6492577 -0.8604926 7.5297976 6.1088996 3.6444285 7.9098687 2.1897693 7.9152164 2.4393597 0.397429 3.1695342 3.0955508 1.3884764 -1.5728122 6.7261167 17.025364 6.4711847 -0.6872634 -2.5428407 1.5412605 -0.12510382 9.746531 1.985459 -3.7323098 -9.257416 -5.250016 -6.8672805 10.22581 -2.1167152 1.0102221 5.406538 -7.2143574 -2.3446805 -1.6382381 -0.60309273 11.713862 -5.206324 -11.7438755 -11.370984 3.943389 5.6319003 5.754736 0.5725316 3.6111217 3.0419588 1.4047136 -2.9680269 1.8746313 12.314947 -1.3936371 -17.151714 -7.7279015 -4.2315545 -0.8134012 -0.86541325 -2.9251063 9.854275 2.9231002 2.5727477 -8.452247 -3.129138 -3.9768717 3.9458437 3.7602482 -7.5410585 7.4048133 7.7635684 10.243444 -0.04497257 -17.418806 -7.278837 5.565144 -9.63753 -7.0149813 1.7995241 -1.6202468 2.4618032 -4.5228653 7.5140967 6.870819 11.998919 -2.280975 1.569122 -0.81722724 1.6731805 1.002208 18.286455 15.302063 -1.9244084 -7.8616676 8.906402 8.201209 -0.9173892 -3.3631086 2.2014146 2.0076218 11.707872 -10.942535 -6.7416353 -4.913116 14.497059 3.704429 5.6945014 -7.6944146 21.453875 -2.9573052 4.4931293 -18.581587 -3.8238392 -4.821379 9.197251 5.132751	Alpha-L-Fucp-(1->3)-beta-D-Galp2Me-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-O-methyl-beta-D-galactopyranosyl and 2-acetamidoD-glucopyranosyl residues linked in sequence by (1->3) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide.
86289126	7.35949 21.924782 5.434943 -11.89747 1.816669 -23.732147 -5.9285545 9.739764 -6.069456 12.390125 19.199955 -16.485783 1.0486252 3.492964 1.278808 -6.9004436 7.8702173 9.740127 -34.447388 9.616398 -11.754452 -12.734132 -5.1576195 -23.245413 -14.896801 13.421559 2.5253322 23.424778 -10.663095 -13.5110235 1.3892568 -9.09698 -3.5209322 14.793304 30.328562 12.304414 -5.4775662 28.828527 -1.8156958 10.785051 -8.512108 -14.649039 -6.844371 -8.687463 -23.90403 2.9695866 -1.7366948 8.126654 -4.847459 19.13277 23.107817 7.9831257 18.179928 12.130167 18.42375 -14.394116 -1.7921985 2.7755365 -5.2483644 -10.547775 1.6078513 -25.39046 3.7436082 31.632877 5.272746 3.4325094 2.853708 -0.33417284 11.297997 -12.528213 3.4476888 0.612953 -18.130503 12.967781 -2.3092499 2.7896116 -15.374312 21.350994 5.958157 6.693483 -14.178815 -6.22088 0.063592575 17.392078 4.229788 -1.174656 11.2674265 6.4928303 28.511484 -17.730812 4.0817423 7.465542 14.851796 -3.0327098 -3.8992538 -3.4666607 12.06654 -0.9669704 12.296548 9.48765 17.24124 8.935953 -18.670444 -3.4830108 -14.163546 9.498733 2.9633315 1.8781581 10.320373 21.08375 -14.987312 7.56637 -17.641773 -5.2972593 8.345697 -1.5023508 -11.693364 12.0273905 19.041649 20.432129 30.978567 5.319562 -15.876418 -1.3678493 15.595259 -42.245712 26.448112 30.215559 -8.258229 24.189154 22.628082 -10.560272 -15.556509 16.383408 30.138296 -4.7902613 14.347737 1.8471937 33.440506 12.628522 -12.516383 1.2656887 2.8566494 10.626773 33.066032 -34.883278 -12.060946 31.654804 -24.60107 3.2277203 11.850072 1.5695388 -24.896055 5.212321 -9.130214 10.850504 19.827063 27.1227 40.69422 -8.635479 -29.847155 9.023428 -16.618143 -12.221944 19.07136 -1.3749254 26.535252 22.178017 -16.989643 12.191209 13.174553 24.096308 2.7991045 2.9760215 -4.371686 0.8139764 34.055897 13.2456455 -18.506336 -16.98872 -3.8660934 4.4721646 -14.263609 1.3796369 16.892721 5.4921656 -0.7512578 -4.762472 10.647135 12.962951 7.845966 29.605015 2.4343536 -1.6935319 1.5683281 10.308901 9.899948 11.949977 6.861093 4.4469213 -11.178845 -1.6572205 11.880085 11.13724 10.580784 -9.335266 0.91514266 -1.9123539 5.422166 7.9918437 -6.871111 0.5162612 7.7280645 -18.215405 0.12818977 -0.061066642 -8.237826 -5.2548018 23.251047 -10.144162 -11.485283 11.641643 -12.14867 14.70553 -36.11783 -0.2618544 -17.939642 0.67849994 -8.947744 12.149235 7.5756655 7.9437814 -7.879109 -9.25755 1.1811805 1.3755839 30.903872 -4.4517155 -18.213118 -7.2159624 -4.6336865 -3.649192 4.974965 -6.2601576 10.3873825 7.0659423 -1.2171532 -6.3126035 -6.453347 17.193258 15.862575 0.64132035 -5.0481963 5.360595 9.798585 -1.7847118 13.230279 -21.443892 -17.505432 -4.940315 2.1737971 -12.849573 -1.9371271 -9.373812 13.490673 -1.3684145 9.844031 -9.990652 18.701618 -8.623071 -10.210804 -2.9169567 4.1712313 -0.23519012 9.6418915 33.784958 -8.268923 -13.664602 18.328852 -5.110563 -6.4898753 -0.7321741 -10.031257 -1.7565708 20.649593 5.5524263 3.427486 -12.285537 16.205372 11.684086 14.621063 -1.7053298 20.376955 -3.4184318 10.444497 -16.329088 4.8101454 -0.1454961 10.399241 10.580319	1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-).
70680279	-3.0156384 5.680421 3.5641904 -0.651453 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561683 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769292 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575228 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169582 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144016 8.525611 17.333166 -4.002394 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398204 -1.6615164 -9.02425 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.631758 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	Beta-D-GlcpNAc-(1->3)-D-Manp is an amino disaccharide comprised of N-acetyl-beta-D-glucosamine linked (1->3) to D-mannose. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
52952435	4.8686194 6.60495 -2.1415617 -3.9250956 -9.554991 -11.702871 -8.162195 -2.5012927 6.0226274 7.7839856 9.879636 -5.4416075 0.39397955 10.950156 2.1436563 -3.1793876 15.360716 -2.6691303 -16.657063 5.596499 0.7168386 -14.243293 -8.873167 -3.2152233 -11.431002 -1.9562936 2.4724348 18.881563 -2.0236084 -7.6441736 2.443314 -1.7112507 -1.6177835 9.213856 14.50171 -0.0418303 -2.2451534 7.857818 -0.23447005 -2.21657 -3.2037385 8.463983 8.068899 -8.378645 -3.1696138 -9.587693 -0.17672762 -0.71346426 0.83186185 9.529239 10.981405 -8.308719 6.8737774 3.6473467 6.8307867 7.232128 -5.195502 2.5851843 -4.61232 -0.9872961 5.909566 -7.23386 -6.5094395 17.503233 -6.8591485 -0.89426875 7.399189 7.7254324 6.791644 -3.0679142 -3.6292038 5.3893957 -13.197402 0.5093702 2.8332744 -3.4562395 -15.064195 14.60423 5.133867 10.408862 -6.5390677 -3.0658653 -1.4719497 10.707591 2.1287706 -6.402409 1.1455196 -5.991811 13.995212 -6.2013893 0.15100959 1.2259752 -0.56372213 4.64893 -6.00216 2.8140128 6.7071185 3.6838293 -1.8990865 -6.652876 5.3831797 -14.552038 -11.492075 -2.2665873 6.6021876 6.9861975 -2.5572188 -15.140564 -2.8180764 9.302666 -5.204712 3.301914 -4.074074 -4.688706 10.396097 -6.4632034 -1.1356877 0.9702084 8.2072315 9.283916 4.773806 2.107077 -1.8565556 -4.5485263 10.345873 -20.659367 18.24927 3.5601127 -3.7765577 11.469382 4.204305 0.9443164 -12.638418 11.083048 16.030233 4.540016 4.1532393 5.3469334 15.264494 16.110317 -5.050865 -2.5616984 -4.415536 4.6048174 9.179377 -13.683504 -7.6413107 8.4099455 -9.322636 -2.3189454 -2.624358 0.5710406 -14.909131 3.736436 5.0367723 -1.1393827 7.7273817 9.1004305 13.310527 -10.437762 -15.6719265 5.274345 -3.0922718 -7.358656 -5.9697533 -0.2394184 18.760515 12.766099 -16.522968 -2.6344306 4.49044 13.049996 1.6372753 6.1794972 -6.7914557 -4.2479763 5.8967834 14.039811 -1.3615526 1.4386154 -3.5094485 2.7635295 -14.215822 -2.4587345 1.3791252 -3.1164951 -10.801834 2.9894142 4.6425323 2.1184788 6.9700723 6.960615 3.9485698 -3.219137 5.501463 0.28348792 13.529824 -1.24169 3.5386279 6.253083 -2.1360774 -0.1212058 4.2578855 14.339634 2.266425 1.9086726 8.214597 0.7997588 5.984753 7.037587 0.71410334 -3.0743651 -3.9153566 -11.644864 1.2352021 4.9724393 1.3580569 -2.1514661 4.6096745 3.702186 3.5532608 -4.3520966 -6.7753406 5.898159 -6.501057 -5.845186 -1.9165002 2.8505602 1.1155696 5.7568674 6.3311667 5.249234 0.9897254 -4.089417 1.7603374 4.437494 5.108532 -2.59947 -8.530099 -9.270234 -3.4861245 2.2012935 -7.686228 -0.33184153 -3.0009272 -4.790701 -0.8108983 2.6328056 -6.0429134 -7.23196 3.7723396 2.9355173 -6.7980223 -2.0041366 2.0806835 7.935317 3.4758813 -7.2181835 1.038461 1.1860604 -6.64986 -3.773298 -3.3971372 -1.3706175 -4.199091 -1.4970187 0.81003463 1.8006377 5.700277 -2.621132 -0.3954941 -5.307233 3.5202224 11.073459 6.764703 1.3315322 -0.1810054 1.7020524 -0.88100696 -2.052725 -16.37009 -1.26142 -3.949973 4.146689 1.964458 -6.3298526 -6.843064 -2.8133926 12.383773 2.6462145 8.727119 -1.1961757 17.206352 1.7065388 -4.030261 -17.574564 3.5818565 -3.0572774 2.0866492 10.83824	17-defurano-17-oxosalannin is a limonoid that is salannin in which the furanyl group at position 17 is replaced by an oxo group. Isolated from Azadirachta indica, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent. It is a limonoid, an organic heteropentacyclic compound, an acetate ester, a cyclic terpene ketone, an enone and a methyl ester. It derives from a tiglic acid and a salannin.
71298352	-2.06359 9.764977 5.7807636 0.36359107 1.2713976 -25.142185 2.3400419 -0.9788817 15.641001 4.5448327 -1.8791751 -7.1039715 -12.080435 10.155642 6.147769 -2.7250433 6.449723 -9.716505 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.2050831 6.6143055 2.3704214 -6.76058 2.215778 -1.1922061 4.4125423 10.648258 21.612856 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676755 -14.919445 3.7696128 -2.4118617 1.9644978 -3.5888467 1.0260633 -0.81063986 7.9482026 -1.1845601 25.397507 8.108898 -3.349309 11.587835 0.17547335 18.08666 0.9401362 -4.9625025 10.897421 -4.1309495 -2.1105661 4.8483095 -9.430394 0.4831769 6.7329583 -6.5756145 -1.121744 4.051073 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708821 6.0016317 1.5792539 -7.4808197 -18.778946 14.542602 -2.480696 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109304 12.039173 3.2024045 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096896 2.4569402 -0.78678226 -6.3797154 10.57263 4.461856 -0.024191007 -4.386026 10.69521 -0.51425904 -16.574554 -0.29122806 12.221344 5.652648 0.42368233 3.583502 2.7334886 3.9864655 -8.208828 7.665515 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117586 3.396108 -15.278109 -4.696921 5.992447 -23.533451 17.787853 9.365388 -15.563067 9.612424 -0.7951472 4.718785 -12.701147 17.519432 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.96265185 5.6210523 4.1253657 26.930302 -7.1906304 -10.440323 18.550915 -15.2528515 3.3031316 12.598665 4.562931 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.481809 22.842836 -5.5613875 -20.946596 2.0220387 -9.382184 -0.96448976 7.034372 -2.9003055 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.460656 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.661696 -12.485177 -0.47631443 1.7753136 -5.0790567 5.563492 -11.128672 3.0854442 -2.3031795 8.164759 6.598734 2.4498444 8.263756 0.97093815 10.112075 1.5765295 1.5789735 2.1994355 2.138904 1.7463208 -1.2668688 6.7114873 15.190017 6.910498 -1.4055619 -4.0766892 0.34784514 -0.34836125 10.170877 3.3217762 -2.3562274 -10.27143 -4.705947 -6.9560122 9.837888 -2.529979 1.1038871 6.3642783 -9.171962 -3.1189172 -3.2493124 0.24292322 11.618441 -4.1640487 -12.765195 -11.9555435 2.1107733 6.83987 3.8187387 1.3634396 2.7606924 4.4620786 3.4438949 -3.9811432 0.82010084 14.689735 -0.36644745 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091952 -1.1593832 11.16553 3.4968185 1.2921618 -8.9001465 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835399 -7.0151844 3.6926045 -0.102335215 2.2739282 -5.3609977 9.611773 4.8704286 10.340719 -1.1075387 0.85023534 1.7847211 0.47953257 0.2612836 18.720427 18.864527 -0.7134429 -8.496693 8.579224 7.490247 2.326954 -4.950394 1.5994399 -0.8483986 11.908119 -10.640167 -7.5221286 -6.212194 14.596338 5.00286 3.7617486 -6.518439 21.487715 -1.0365297 5.612374 -16.556736 -2.1216745 -4.9427714 9.6094475 4.8768277	Alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->6)]-D-Manp is a mannotriose that is D-mannopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding alpha-D-mannopyranoside. It derives from an alpha-D-Manp-(1->2)-D-Manp and an alpha-D-Manp-(1->6)-D-Manp.
3856851	-0.8982619 4.3920274 -3.7250042 -11.483226 -2.8272924 -9.707587 -6.836784 5.039513 1.041585 -5.8603034 10.558337 -9.927218 -4.557385 13.356829 5.407022 -3.4162843 8.59299 0.21214508 -21.060171 10.764035 -10.091695 -15.35268 -3.6180902 -7.715241 3.6356602 0.6714061 -1.1311855 10.139525 2.3148346 -3.6393268 -0.13576809 -5.3609734 10.551627 5.9130363 2.2826068 10.789151 2.067419 2.9563713 3.624949 -0.11679919 -5.838755 -8.334336 -4.4600368 -13.733344 8.061925 3.1195638 12.788447 -11.414883 -2.0580385 7.338042 11.379876 3.284744 8.82885 14.870016 1.6664532 8.1002 -5.747919 -4.533044 -8.457533 -2.2204027 1.3287 -1.3843868 -1.9500657 0.64690024 -3.9669693 7.040206 6.4527936 6.4921913 -6.562197 10.82778 7.9485483 -2.5198827 -7.081622 -8.376173 -9.240187 -6.326339 -1.7033359 9.513323 20.099957 14.856411 -4.6345935 -6.6849174 -2.5277512 -2.3419394 5.088588 -2.5368683 -0.306732 3.0393875 12.8313055 0.6624701 -3.0348694 -3.833464 -3.5495613 2.2562752 -2.12675 8.850909 1.3184977 5.006183 -8.31437 5.294672 10.7303505 -10.912979 -14.079939 -5.4982486 1.2289846 -2.0330148 0.85271543 1.8235624 2.2153816 -1.7004966 -3.9102397 -3.1363623 -4.539206 0.7467976 7.696912 -5.2967334 3.3071108 2.0955036 4.3953466 10.192401 9.720515 -8.812447 -9.44725 -2.830189 8.574219 -5.4709907 7.7241774 3.2335439 -6.7458477 0.12492849 10.179442 -0.7081318 -20.281713 11.32662 20.294846 10.962655 -0.56613314 -9.79545 11.09394 11.178635 -3.2049 -5.4420033 -7.018913 4.482226 13.2879305 -16.47842 -2.9123242 7.525316 -8.038185 -4.2163143 8.025243 -3.4106152 -20.237127 2.4260888 -1.4812963 -1.4119055 17.42426 -1.4549527 -10.909836 -6.3182836 -1.5501264 1.5308232 -7.853795 -5.4471016 12.262979 -13.110287 19.094568 7.501653 -4.220645 -3.3749576 -1.7326158 3.254944 14.295119 -10.155899 1.775049 -3.6888158 8.716059 -4.2200265 -5.386268 2.6205707 7.4049673 -0.5813616 -7.5145707 -4.80997 2.0891714 -3.709639 -11.869685 15.310555 1.3369251 -1.1828438 8.264586 2.2553678 -0.48841083 2.09352 -14.020052 -7.3602395 2.6715887 -8.611828 -3.25828 -3.6446128 1.050297 -19.236538 5.2032857 3.8937695 -4.0115724 -1.1940616 -1.9748199 -1.5338272 5.0712733 0.4148661 -7.423996 15.074861 5.741487 8.69516 9.369347 -2.7708516 -5.377021 5.094676 -3.5201294 2.2292237 6.5092864 -7.5255623 -9.825885 3.3417625 -6.615717 -4.251288 14.405943 -14.181079 9.45896 -9.377497 7.62948 12.809562 5.2405066 -2.3329902 -0.59594613 -2.4974618 -0.9012941 -0.47321114 -2.0000336 5.0102987 2.0877123 -13.08217 -9.475204 0.52585584 6.317855 -1.7881203 11.04333 4.2007046 -9.247627 -0.50999653 0.5091609 10.065788 10.452343 -1.657586 -11.753518 -6.6076875 9.548297 -8.567086 14.569492 -10.42114 -1.2997404 -7.7757025 3.0033228 4.547005 -7.632384 1.4105281 3.1502728 4.256742 5.676248 3.8913841 12.386601 -4.40908 4.424355 18.423555 16.741676 -6.6719456 5.1102753 7.535288 -2.2675884 -1.0674465 -17.087023 -8.395029 -12.225436 7.8666797 7.5936728 -3.3901734 6.5543556 2.0204542 6.19393 -2.2614477 5.451179 1.564611 6.984886 -9.877074 7.178642 -5.5945053 4.737347 7.226558 6.31837 6.01783	Rose bengal(2-) is the anionic form of a fluorescent dye derived from a polyhalogenated fluorescin. It has a role as a fluorochrome. It is a xanthene dye and a monocarboxylic acid anion. It derives from a fluorescin. It is a conjugate base of a rose bengal free acid.
439358	-0.002717875 1.4499905 -0.9982066 -1.4343165 1.7919396 -2.9429936 -1.9905146 2.454291 -1.481293 1.6898233 0.51987314 -3.1907432 -0.6673678 -2.1498759 -2.1193638 -1.8339099 0.07914072 -0.17440265 -3.9613204 0.043023676 -1.500299 -1.4668671 -1.4947526 -2.9328077 0.033080254 2.1110983 -0.02229321 1.8783712 -1.3781309 -2.5038917 0.055151947 -1.5012155 0.45799488 2.6998541 1.4045722 0.44692117 -2.708965 2.958381 0.64013815 2.6959548 -1.2497709 -1.2675285 -0.65711313 -0.52857566 -4.4624043 -0.05033137 -1.6071894 2.0697355 -0.7123715 2.2750275 0.124681205 0.6387681 1.0832474 1.8236568 0.3705442 -1.0382631 1.5482733 -1.2565955 -0.48077095 -2.5223591 -0.43328145 -1.2110581 2.1703675 1.6706369 -0.7332604 0.80102324 1.1514639 1.1474006 -0.10121038 0.81832767 0.8586951 1.4880013 -2.946549 0.30011168 -1.136525 -0.7875165 -0.6954009 0.9972802 1.110358 2.6949048 -2.1673605 -1.6079555 -2.0102305 2.9549093 1.6029785 -0.20460662 0.7212604 1.663119 2.7086205 -0.61800677 -0.99449646 2.1242118 -0.5545294 0.89995205 -1.339429 -0.5265994 0.14491132 -0.78925645 0.44963896 1.9027684 1.5112563 1.1762195 -1.3713684 -0.34203833 -0.92999315 -0.055345044 1.3874214 -0.25234652 0.8238846 2.1826115 -1.3831053 0.64072204 -2.396853 -0.06296462 1.478368 -1.0600142 1.5061061 0.6770084 0.933703 2.5184128 1.9781284 0.46981385 -2.679062 0.29320994 -0.1555816 -2.99155 2.6906123 2.7926807 0.9496255 1.5799205 4.0007734 -1.5303266 -0.9469695 2.578534 1.9709128 -0.7268573 0.09965666 1.2018362 5.011484 0.94197536 -1.0812633 -0.69477797 0.5183505 2.0997326 3.2491586 -3.6029286 -2.5013554 4.375586 -4.118328 0.6694133 1.6168058 0.8732658 -1.3825017 0.2815766 -1.3832862 1.0208488 3.766573 2.845006 4.016501 -1.0746014 -3.5128093 -0.19113357 -1.7093054 -2.5260072 1.7762368 -1.3519137 3.3034687 2.3180149 -1.5989593 0.9672885 -0.044899583 1.7254398 0.76973 -0.17224285 0.34238118 -1.6015425 3.8004313 2.1520102 -3.5732284 -4.426694 1.2854577 -0.4344338 -1.6589519 -0.5744468 2.9938688 1.53236 -0.7176033 -0.2586725 1.7536734 2.3332238 3.6402266 3.36246 -0.31965148 -0.85432506 -2.3805313 1.1731658 0.6490803 2.6135342 1.6204648 -0.05968237 -2.8530111 -1.6887395 1.0074267 1.6819159 -0.087315455 -1.6641887 0.4603118 1.339214 0.35217533 1.0438545 -0.66438395 0.73406667 0.7482535 -2.1781187 1.2107143 0.30341834 -2.274014 -1.2005419 1.6057189 0.013856262 0.08033827 0.88951266 -1.7650306 1.8816277 -5.071099 0.15146372 -1.8791367 -0.76411754 -2.7134593 1.7571417 -0.5994255 0.620052 -3.2200496 -0.9593488 0.36346287 2.5364413 4.2017765 -0.46976298 0.25877434 -0.0587095 0.22256526 0.73837936 0.15352416 0.6555917 0.65254575 -1.2181612 1.2179401 0.23193458 -0.29604495 1.6190194 2.8473654 -0.60638064 -1.690254 1.3869398 0.41524285 0.8385284 1.9333873 -3.4162843 -0.5675656 -1.9826901 0.93004566 -2.6829457 0.02686435 -0.6587182 2.5199006 -0.084057644 1.2248832 0.24304253 2.4994738 -0.92482376 -2.7717376 0.8219273 1.9663242 0.69404364 0.8120651 2.1289294 -0.8416817 -1.4011935 0.25409496 -0.6793219 -1.0736666 -1.7130171 -0.24467821 -1.9173914 2.5578294 -0.94196093 0.6357195 0.3724413 1.1523858 -0.6792621 3.533387 -0.49809104 1.6016772 -0.076411456 0.70430434 -3.1647427 1.8502282 0.69408655 0.8722386 2.7089913	5-aminopentanamide is a fatty amide consisting of pentanamide having an amino substituent at the 5-position. It is a conjugate base of a 5-ammoniopentanamide.
7533	2.1266396 1.6908585 -1.0318434 -0.9549905 -0.11680756 -2.7671862 -1.4396207 1.4263078 -1.7695878 2.3436751 3.6086173 -2.8755298 -2.309463 1.7665855 1.0630169 -0.86047494 2.231635 -1.0571489 -2.467018 3.1072054 -5.0962195 -1.2861997 -3.246397 -1.1344706 -1.699974 0.51610637 1.448096 3.9836254 -1.3111689 -0.8895683 0.43021443 1.6986364 -0.26281175 4.6787405 3.9687796 0.36176 -0.4874799 1.2133859 0.22464873 -0.9414563 -2.8397033 0.3593356 4.270975 2.354263 -1.7576103 0.44576097 2.9163156 -1.6185828 -3.0388706 3.6589596 2.118435 2.173682 1.5811012 0.71189374 0.08327754 4.248015 -1.0682726 3.6937943 -1.9045715 -1.1641502 4.5267797 -2.1298594 0.5021258 1.4440413 -2.283062 1.3486514 0.69781995 2.092936 1.639168 -1.2568176 0.14330348 -0.2895688 -0.60590285 -0.83419764 -0.018224508 -3.2219293 -1.7260725 5.7186737 3.1422474 2.840318 -2.3853097 -3.080776 -1.6706359 4.3822837 2.6081266 -3.535435 -0.9142798 -1.08779 6.320509 -1.6621498 1.2495457 -2.4106426 -3.1228042 2.9800441 -1.3162851 2.8986957 1.6168396 -2.5014722 -1.7712001 1.4514296 -1.1895045 -2.1725347 -5.3654585 0.862255 3.3610995 0.5505784 -4.8156886 -1.3759772 -1.0064126 2.6249187 -6.3258533 1.3604349 3.1867201 -0.28036132 3.076167 -2.9314702 0.50987655 1.0899955 1.9378264 5.7826757 1.4536425 1.1867456 -2.795293 -3.59565 3.9138682 -2.2972035 5.3067923 0.16713826 -0.9046981 3.916442 1.5043371 1.8648336 -4.5405693 4.8787203 3.9284196 -0.7382655 3.8509054 -1.5187979 2.7665193 3.1331236 -1.3097874 -1.0739146 1.3783112 2.3000627 2.6548665 -0.5356908 -4.215853 5.474948 -0.79681903 0.15077808 0.15959287 -0.9912061 0.82989484 -0.25488347 0.33517456 -0.9934992 2.7755647 -0.4308542 2.5259237 -1.4566267 -2.3268292 -0.86550736 -5.4939575 0.10486159 -1.9400127 -3.3341682 4.536868 1.3219136 -1.9160757 -2.6666753 -0.6761946 0.1958193 2.9375753 -0.5860135 -1.3773 0.891397 0.57024366 3.9468966 -2.1866925 -0.12542666 0.007425636 3.0607212 -2.3353696 2.3908324 1.8153934 1.3666476 2.4695008 -1.2524768 0.40303946 1.0533129 3.7030008 3.2390716 4.8299274 -0.22043715 -1.5395577 -0.09021587 2.7967024 -0.24544355 0.035261832 0.62434596 1.2981873 -2.541033 3.7937775 4.8657064 1.5440565 3.123043 0.40968567 1.8592831 0.18247403 5.3908334 -0.7433553 -0.7831432 -1.5082155 0.63203573 2.941283 0.9801632 0.06797821 -4.529539 -2.6105018 0.28117138 0.8379242 -1.5447035 -2.5530992 -0.7366329 1.2494447 -3.5863926 -1.2094812 0.8474198 -0.6692635 2.6923509 -3.6535468 -0.02120842 0.8457329 1.9981542 0.34183252 2.3840618 0.7898351 1.0225657 -1.1614451 -2.6730688 -1.6091496 -2.399271 -2.8944857 0.8077983 -3.375299 1.0309017 3.6152005 -0.7016262 -2.5174558 -1.0783367 1.6166017 1.6984854 2.585583 1.976962 -2.3149605 2.4946644 2.372669 -3.118317 -0.42256945 -1.2713454 -2.646594 0.41704038 0.097191155 1.9237989 -2.3667133 -3.218223 -0.15778992 0.34962457 3.5357134 3.4807978 0.030420735 -0.6622795 -0.73035246 3.2543516 4.368743 -2.0313764 -2.0428598 -2.905057 0.8415608 -2.632017 -4.001499 -2.568201 -0.8243799 1.570633 3.6828015 -5.1131244 -0.21342978 -2.571556 4.3549924 1.7282765 3.6449714 -2.9135907 3.8590596 0.0301435 -1.2490302 -4.3844056 -0.33992606 -1.0384339 1.2929516 2.7592266	Cyclohexylsulfamic acid is a member of the class of sulfamic acids that is sulfamic acid carrying an N-cyclohexyl substituent. It has a role as a human xenobiotic metabolite and an environmental contaminant. It derives from a sulfamic acid. It is a conjugate acid of a cyclohexylsulfamate.
58592334	-0.3357489 6.7951007 -5.3638387 -3.1069634 0.6138949 -4.1127825 -8.53807 1.8863071 -0.8563332 4.6273375 5.6356745 -7.588228 -0.45302343 10.92954 1.774629 -1.9631613 2.8605492 -1.4295154 -11.203807 4.403826 -5.741902 -3.539703 -2.9891136 -4.2043324 -3.7043967 1.4384815 -0.6672406 7.3103046 -0.4243015 -3.5151792 2.8970623 1.0829921 2.2329226 8.648576 4.9471188 2.481129 1.4531882 2.1688676 0.14097635 -4.30744 -1.2327359 2.5673742 -0.5150446 -4.3049836 -2.676905 -5.3626113 5.8791914 -4.051877 1.9844948 5.5140224 4.4603305 -0.91961926 4.196748 2.4863844 1.6621261 2.2346194 -1.2743309 -1.9620196 -4.3159986 -2.0630896 0.03485546 -1.0188112 0.79793054 3.5202134 -2.6865118 -2.0214906 1.2315183 4.677168 -2.281643 2.9382517 0.02981326 2.8310022 -7.8421693 -2.8294892 -2.4109547 -0.52639437 -5.6644526 6.402047 7.5296535 6.687904 -0.52502143 -2.5214634 1.1678426 2.8031902 -0.711158 -1.8360556 0.8443119 -1.171019 8.600348 -5.0249543 -5.680957 -6.1328373 -1.0676013 0.4038009 -0.7458275 3.0153189 0.5273013 1.3815622 -2.8131142 1.6109347 2.001139 -7.2772756 -5.801894 -0.04775118 4.268884 0.4281547 -0.66631067 -1.2067707 -1.3361989 3.939108 -5.131734 -2.4265966 -3.6810231 -5.1520424 7.7310514 -6.0063396 4.1647787 3.3252723 2.587236 6.3774357 4.09791 -1.7902275 -5.9434347 -0.8165962 7.9725127 -5.201208 12.957448 3.5204906 -3.2689323 4.7185855 5.6146894 1.368146 -10.567452 3.5651817 10.055049 1.9458485 -0.6253798 -0.64316183 5.5905533 6.193597 -3.2186053 -3.1876771 -2.3175468 4.8596983 4.544143 -5.7268057 -5.120471 5.1659417 -10.277029 1.5525223 4.8653126 -2.9722803 -11.054561 3.2047021 -2.121564 -3.1267717 6.029521 2.6145952 1.1876968 -8.511065 -0.9915017 -2.089923 -6.7131014 -2.6842928 1.9029837 -4.0094934 9.402617 4.3918905 -0.9013003 -2.1312866 -1.5365901 -2.4134712 6.6140757 -1.0007455 1.2950492 -4.382544 2.1995041 2.4492955 -0.90580845 0.95749843 3.2764401 0.19251078 -0.7318014 -2.540604 5.566376 -1.8338966 -3.9628563 2.7709756 1.7172174 1.1043552 8.636179 -0.48183867 -2.324469 -2.5796154 -1.865614 -2.2541933 -1.3667921 -3.0438707 1.444747 -0.08727249 5.05204 -5.70382 2.3544934 4.6048346 -0.37958008 3.0031636 -1.4451482 -2.1871161 7.13277 1.569867 -0.9460108 6.5973177 4.112228 5.6370134 3.1115537 7.3782387 0.8814188 4.4590597 -4.2069893 -1.3153255 2.8498864 -14.013061 -5.4277267 -0.9881205 -7.6924105 -2.1572418 4.0655665 -6.2673397 1.5800552 -1.4345398 0.6254386 8.110231 1.4058878 -5.1558647 0.31315297 4.0777893 1.099444 0.7037793 3.060483 -0.95467466 0.5333456 -5.1719527 -2.7736826 0.55540216 -1.0992417 -0.9416566 4.004293 0.8078032 -0.8868224 -1.7116964 2.4237556 4.8625975 4.867548 2.9946463 -2.842672 1.5630709 3.97744 -4.8567214 1.6652442 -4.185398 -2.2120085 -0.7634208 -6.9373035 4.432317 -6.252567 0.48632956 -1.3175627 2.2847688 2.073215 4.132981 0.43009472 -0.405572 1.695896 4.1117134 10.084651 -7.549065 4.9944696 2.2181506 -0.36000776 -0.9737322 -6.0861425 -4.63887 -0.6303592 6.888216 3.5394585 -3.8575814 -0.030261055 -0.6438492 3.0472345 -2.6368606 1.0552375 -1.7024449 6.44921 -3.9573557 -1.3699412 -8.0118885 0.84869033 3.2079313 -2.4793632 2.2722542	N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine is an N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration and the fluoroethyl substituent has S configuration. A cellulose biosynthesis inhibitor, it is the minor component of the herbicide indaziflam. It has a role as a herbicide and a cellulose synthesis inhibitor.
5289579	-0.3566148 1.5367867 -1.987037 0.59306276 -1.5685618 -3.5895295 -0.8348172 -0.39537644 0.22450624 1.596898 -0.97778976 -0.84413576 -0.79281044 0.8847375 -0.11243367 0.7210283 1.9333975 -0.32040077 -4.4038606 2.927795 -2.2110703 -3.0707712 -1.4717653 -1.6215125 -1.8183179 1.196191 -0.8876901 1.7174358 -0.94248056 -1.5752559 -0.4434995 0.44518447 1.311165 3.5619726 3.999666 0.14850365 -2.035314 1.4836696 -0.5751392 0.729688 -2.4920056 1.904166 1.1999328 -0.49203718 -1.4451922 -1.3546212 0.026044339 0.6680175 -0.6252713 2.6609712 1.2370986 -1.5159032 1.564972 0.39839092 1.7054931 1.4325974 -1.4575214 0.85896325 -1.3679796 -0.78307617 0.3528021 -0.52098036 0.36417657 3.8673024 -2.8224676 0.16017629 0.9068522 2.8496895 0.17864019 -0.6404082 -0.034602933 4.074369 -4.070536 -1.5423062 -0.18319817 -2.9769683 -2.8826044 2.1997647 1.0682509 2.9474943 -2.487096 -1.4363294 -0.08892328 3.0342083 1.7097375 -2.3739316 0.61133075 -0.53804946 2.9919975 -1.1881915 -1.1312059 0.039042152 -1.3282893 2.2155926 -1.884773 0.9772086 -0.26712468 -0.32325754 -0.6346576 -1.8240091 2.8340464 -2.345752 -2.3667545 -0.345806 3.6311622 -0.03088611 -1.1977845 -1.4620926 -1.9242725 2.5148137 -0.9809215 -0.57001156 -0.40951762 -0.4582229 3.0059564 -3.1690664 1.7543561 1.5817585 1.8552872 1.606513 0.061500743 0.26843262 -3.1830108 -0.5183982 2.2689185 -3.743161 5.7140326 1.1320499 -2.1708326 1.6005224 2.411206 0.16175815 -3.8903155 3.4656277 5.594754 0.31155488 1.3614558 0.50540674 3.7779052 2.5754027 -0.7846048 -0.43589467 0.10259651 1.5289853 3.3683443 -1.0536582 -2.9344687 4.4045215 -2.398794 1.3395967 1.0147995 0.32167307 -2.4999323 0.16024372 -0.30099255 -0.1401933 5.4318314 1.2573144 2.2879083 -2.50876 -4.0164638 -0.3518551 -2.2670944 0.6557354 -0.9028298 -2.3866105 6.468174 3.3291318 -2.6804793 -1.0105516 0.08261855 1.5702928 1.703608 0.5815959 -0.5713719 -1.0839995 1.8417505 3.4039733 -0.43544006 0.06615471 -0.90058285 -0.40497643 -2.7459445 -0.7908505 1.4462203 -1.6904819 -0.9694853 -0.85983396 1.5932195 -0.19666874 3.5788412 2.0603442 1.4573927 -0.27956372 -0.18572283 1.5629528 2.1697502 0.15215772 0.69696206 0.7295358 -0.15672103 -1.1071637 2.3475502 3.100663 0.71069837 0.21067843 0.41025513 0.17328182 -0.03951843 1.5861132 1.6720897 0.6697123 -0.00151233 -0.8112898 2.5378382 2.0944934 -0.047277212 -0.5597966 -0.24150239 -0.45786104 0.65579534 -2.4688678 -0.53555274 0.9754263 -3.1178408 -2.6970804 -3.1507878 -0.29197323 -0.76637435 0.90164 0.52928156 1.0438434 0.33945376 0.7950868 -0.13549602 1.2501744 1.5569521 0.42151418 -1.110195 -1.2651948 -0.51363117 -1.8595811 -1.6425071 1.4334528 -0.90150523 -1.7812546 0.6363808 -0.13719201 -0.6740968 -2.2898314 2.9192104 0.37727603 -1.6197088 2.4280396 0.95223594 2.433844 1.9086516 -3.8799634 0.32537016 0.48773783 -2.510143 -0.37097165 -2.6548681 -0.73009974 -1.8115289 -1.2695348 1.8826294 0.3353936 2.8284779 0.28168738 -0.95448285 -0.14364755 0.45924047 0.39167333 1.8317019 -0.47475883 -0.12795109 -1.3339437 -1.1559901 -0.54405856 -1.8793697 -1.5621907 1.0311266 0.7534299 0.65187544 -4.100625 -2.0829475 0.7286496 2.5661373 0.35063297 1.4905299 -4.32708 3.4912586 -0.84213674 -0.9631704 -4.125399 0.6104342 -1.1763552 0.89904153 1.5291759	(3R,5R)-5-amino-3-methyl-D-proline is an aminopyrrolidine that is D-proline substituted by a amino group at position 5 and a methyl group at position 3. It is a pyrrolidinemonocarboxylic acid, an aminopyrrolidine, a D-proline derivative and a D-alpha-amino acid.
36647	-3.2544134 4.232654 -4.9648075 -2.705995 3.1302032 -4.33274 -11.374816 -1.3680129 -0.7087683 -5.7879715 7.6599236 -5.531543 -2.0887306 5.1917086 1.9002624 3.3173177 2.6791093 -0.28237164 -14.611319 5.63505 -6.2967315 -5.222827 4.135178 -4.613699 1.3225551 0.9994364 -3.490272 6.620492 2.1675556 -3.6222813 -3.6757736 -4.4416533 9.638876 7.8222113 -1.8880278 8.141473 3.0248742 1.1395848 2.5739243 -3.594367 -4.6931424 -4.4702706 1.0416361 -9.330126 -0.3709558 -3.4876382 8.573847 -10.257081 -0.42791277 4.1209755 3.898365 1.3997453 9.772521 3.5873573 2.8076677 7.2513666 -7.491465 -2.9288206 -7.1906714 -0.8787594 -0.2035189 2.4847968 1.3304055 5.3340483 -1.8088667 1.191953 2.9148164 6.8494344 -3.704117 4.829915 4.101366 6.9398947 1.6721749 -3.8523884 -2.6241932 -1.3551815 1.1996409 6.51598 11.825702 9.328928 3.7420394 -3.8099442 -0.7609915 -2.6435854 -0.89790344 -1.1713144 -1.6444981 1.628259 9.573692 0.4561243 -0.8386854 -5.872705 0.31966254 3.5386686 0.7889195 5.274182 -5.312524 4.804424 -8.29809 1.6111329 4.184697 -3.9698963 -8.062428 -2.7015886 2.4130952 0.72816247 -0.4767961 -0.10114241 0.86229694 1.2057444 -1.4146274 -7.630522 -1.9426746 -4.3830895 3.017477 -3.279076 2.770602 2.4537904 -2.8595967 3.1972742 4.303075 -8.405662 -4.7217865 -2.6254444 4.0077386 -1.6764686 3.4947224 1.0410552 -0.69596416 0.18543226 2.162039 -3.6099823 -9.681636 6.3390265 8.753768 5.952261 -0.4281706 -2.1904237 3.3983378 3.9687834 0.6056509 -0.97226596 -0.6210465 -2.0814543 4.814097 -10.998551 -4.8206234 3.83833 -7.6241693 -0.99163103 6.44935 -3.0021687 -7.900045 0.7144655 2.8663878 0.4413731 8.925834 -2.6993241 -7.0471 -5.108565 1.5265013 -1.8082246 -6.1105075 -1.6046134 3.075265 -6.6232185 13.319293 4.422851 -3.9386098 -2.3826685 -4.5216355 -0.8898955 8.60657 -5.2119575 4.7500367 -5.883767 2.2631538 -6.706086 -3.452713 1.771289 4.053201 3.0896502 -4.4246716 -4.7956233 6.460547 1.3730229 -8.98172 5.3011074 -1.6056731 -0.835898 9.4068575 1.3016694 -1.2397943 -1.2593927 -6.338514 -3.6360962 3.2374425 -6.88744 -3.0073478 -3.7574008 5.9475794 -9.504833 5.2439685 0.027212668 0.32142526 1.0909377 -4.359829 -2.1103537 3.5639822 -2.0768018 -6.9875593 10.0563545 4.6469474 0.6753031 6.053179 -0.6341127 -2.6795192 -0.54934704 -5.183095 0.6974023 7.1177454 -11.297761 -5.216355 -2.3097708 -1.4236637 -1.0526433 4.9374228 -13.596349 4.927556 -5.3312135 7.2401066 9.186066 5.6627645 -0.06648144 -2.5250926 1.259511 1.7354128 1.534293 -2.1393385 5.7509127 -0.7232731 -8.529103 -1.4663539 6.349064 -4.716581 -1.7749305 7.670306 2.3435614 -6.1946015 -2.1546133 0.7984787 5.1736627 4.362522 -4.0477176 -6.2495785 -4.482412 5.2845345 1.1741039 2.9878497 -6.7107334 0.65791947 0.4540082 -3.4191904 6.304608 -8.0635805 -2.4059634 -2.0791218 -0.020018797 1.133847 4.4984326 3.543748 -6.2625875 1.4524562 9.524729 11.787169 -7.703065 2.4787416 8.011802 -4.261505 -0.67387235 -11.664173 -7.0035768 -4.2857976 6.284215 1.2667847 2.503551 4.6361 -2.395687 2.6866162 -3.7972507 0.22719365 5.8724155 1.0722584 -7.1640162 7.8825564 1.9310782 2.9092 6.504684 -0.99156594 2.046325	2,2',4,4',6,6'-hexachlorobiphenyl is a hexachlorobiphenyl that is biphenyl in which both of the phenyl rings are substituted at positons 2, 4, and 6 by chlorines. It is a hexachlorobiphenyl and a trichlorobenzene.
51351746	-13.267286 10.20326 -18.376913 2.0237172 -15.053861 -16.612633 -9.752241 -2.9913785 -5.933478 5.717772 2.5149302 -30.225243 -3.568311 22.866402 -6.8519344 -3.5109348 4.8729124 2.246637 -25.384268 8.518814 -21.874197 -6.574511 -13.243813 -15.265071 -12.063361 0.9894036 0.32495975 29.523891 -10.989381 -15.343883 2.9155915 -15.044613 -1.1354604 17.488667 20.893524 7.795425 -3.1425705 -8.98162 -17.053497 3.6789846 2.2147555 3.6631875 -1.864685 -9.8129 -20.871006 -17.554052 13.790901 5.7826114 10.077826 13.206916 17.952963 -3.5745256 7.3007793 9.713244 -7.6215057 -3.7347229 2.6399338 -5.1976247 -9.849352 -7.3246746 -2.9337182 -8.40997 1.4428308 23.997501 -7.2207527 0.52835804 17.48855 18.418407 1.8910911 1.181988 -8.416149 15.341548 -19.073334 -11.727108 4.5537076 -12.5181675 -17.27004 30.671898 17.154934 25.86753 3.7157238 -5.8578696 2.8596835 23.88975 0.31551805 -7.6131864 14.893711 -7.5018682 37.32883 -20.739088 -5.2376485 -13.807016 0.91287625 3.1350718 -14.255698 25.264198 -0.99535406 11.9861555 -9.966408 0.30662578 -6.927146 -14.31843 -22.46258 1.2829188 19.380575 1.6901351 -0.26755577 -8.223878 -10.100021 21.529375 -8.641037 -22.44677 -26.693144 -10.148371 22.244713 -6.9626417 8.938134 8.498773 14.344656 20.31323 0.24376664 -1.372324 -19.488453 1.7791883 20.795462 -27.51481 35.037037 18.519484 3.2927687 15.7854805 28.558834 -11.432795 -26.79903 12.915386 26.57757 1.564232 9.278807 6.8141937 14.514518 16.023777 -10.249438 -7.4573007 -7.366183 15.409721 27.478539 -10.61758 -7.473171 13.876591 -14.600169 -6.495867 7.569898 -14.831231 -49.99437 10.146507 1.4232888 -15.848373 16.834375 7.351676 12.551339 -21.60275 -9.672075 6.2363567 -31.48396 -13.97933 2.3805296 -11.499388 33.915337 19.197437 -11.657189 -18.816797 -8.064576 18.498646 18.893091 -1.0625947 -6.6617837 -20.96868 10.974289 27.708185 -21.44129 -2.0491047 7.5367827 4.436217 -11.441891 -10.268943 17.812986 -11.90374 -5.2399626 22.799635 8.955785 7.2823176 17.33391 10.039031 8.207491 -10.940334 -3.5161922 1.6497864 7.783139 7.2941346 2.701637 8.164579 4.396046 -18.605427 7.602804 17.539724 3.859222 9.815776 11.3408985 -18.550749 4.433958 2.8201623 14.301974 -1.273687 4.543258 5.052148 7.6990576 12.741029 3.8495972 1.7534089 -10.478804 -3.9930081 10.387286 -35.507088 -13.154539 -6.3143315 -30.94929 -7.6630692 3.5627942 -8.348341 -12.825998 0.9596435 6.884472 14.855901 6.20697 -2.9398108 8.397887 -5.8168797 6.9154897 -0.9185193 4.418812 -6.809055 -8.352924 -12.60911 -4.621006 1.8414011 -0.32017937 -7.6748643 1.5040963 -1.907159 -11.468174 -2.8627253 26.233688 16.3902 -1.6777285 4.406513 -14.234542 8.489469 12.323803 -11.458455 -2.0028462 -3.1173627 -5.500364 -7.808875 -27.176325 4.100478 -15.544852 4.6606355 0.4081931 4.0026937 10.707326 13.411994 6.918957 -25.062613 -10.937271 17.928389 24.991184 -12.789724 10.367073 10.983691 -8.326379 -19.8091 -37.17365 -6.4409122 -19.122267 22.191223 21.631763 -10.350578 -9.100134 3.3698163 23.705866 2.7788565 4.4142947 -5.6528735 34.79566 -18.606134 -4.702917 -26.2962 2.799963 -3.8203592 -8.684885 12.101923	Aureobasidin A is a cyclodepsipeptide antibiotic, which is isolated from the filamentous fungus Aureobasidium pullulans R106 and is toxic to yeast at low concentrations (0.1-0.5 ug/ml). It has a role as an inositol phosphorylceramide synthase inhibitor. It is a cyclodepsipeptide and a peptide antibiotic.
5487413	-3.605866 4.463146 -0.84389794 -3.2402909 -0.23187777 -18.136347 -2.8844676 3.075996 6.869922 1.4164888 7.5187554 -11.729784 -4.470447 15.295948 10.678295 0.2832852 9.528929 -3.6010928 -22.502863 10.166771 -6.562016 -14.196149 -2.8825226 -8.531559 -0.0879489 0.4132598 0.3416793 10.233673 -2.798362 -3.0842762 -0.51962996 -0.46439964 7.2858577 8.31821 7.9905252 4.928429 -1.6187363 5.6964054 3.7199821 -1.8939203 -5.8440685 2.7193363 -3.2371693 -8.37606 3.0498981 -0.8612029 8.3008 -2.2271392 2.8440356 17.761791 8.363999 -0.6353583 5.741742 5.6950765 4.1314254 5.0342655 -10.015458 -0.20263551 -3.7235382 -2.6424942 -2.1374137 -6.824716 -1.6058179 3.126655 -4.132658 -1.5942404 3.5759268 5.3144255 -2.6617796 3.5589743 6.2466393 -0.80838764 -4.803146 2.083053 -3.6553416 -9.978878 -14.3517475 17.165287 9.505202 9.8044405 -2.4021409 -9.50593 -2.5760777 1.6374769 4.359292 -2.2079196 0.94538295 -1.0993448 13.437303 -6.1204157 -1.96347 -8.486915 -2.2234943 1.5401489 2.0862842 -0.89482486 5.396321 1.7347282 -5.737745 -1.0148075 4.443275 -10.654029 -14.228398 -2.057486 10.319083 3.3741038 -2.2040148 -3.5745866 3.1559968 -2.4741528 -8.6633625 1.3553982 -0.29994375 -0.29407036 13.308832 -9.400817 -1.4284376 -0.59337413 7.8860645 12.588876 9.4082985 1.877016 -10.678678 -6.308598 10.906764 -13.620918 11.647998 8.980967 -13.334103 4.83535 1.7142552 3.1354325 -13.228686 5.015492 21.978418 9.171218 0.21742538 -5.8971868 11.761837 14.389975 -7.268901 -3.8329074 -1.1561654 8.3707075 19.909462 -10.806989 -5.0411544 5.7152915 -10.858107 1.0160795 13.173677 -2.1363888 -19.365469 3.966715 -5.37752 7.0433917 15.207822 4.4790177 5.870247 -10.94825 -10.838944 1.7835267 -3.8856218 -4.5686297 12.793393 -5.4177575 24.661734 8.001068 -5.4769683 -6.1772523 2.8531392 7.36278 10.870631 -4.0953727 0.15414791 0.636967 9.557959 5.6407156 -5.5853443 4.982364 -0.32566163 -2.9294233 -16.386854 -4.3616433 4.9932613 -4.6918526 -4.887817 0.836473 0.3351881 1.764708 9.523318 1.648621 3.119589 4.4429464 -8.743779 2.2472792 6.1118116 -2.0217745 -2.3423655 -3.4241266 1.5257152 -9.182586 5.391507 8.803422 -1.1806505 -1.7660471 -2.2222683 -1.5392274 4.5771 5.048764 -1.8214753 5.880694 -3.8116999 -1.8855757 3.864768 3.7096326 -2.4992678 4.5216727 0.2973058 -6.8815327 0.21600828 -9.235463 -6.330638 1.8589277 -7.4719286 -6.79402 5.0607777 -1.8033566 4.021198 -5.496957 5.3307514 10.809651 3.7686265 -1.0336148 -6.661287 -0.007555306 1.8316036 1.0395613 -5.418681 -6.105958 -0.7961052 -8.195182 -7.5878487 0.35477248 6.5749784 -1.5064765 4.385034 -3.2187655 -3.3590376 0.32835883 3.2207127 8.10719 0.07580581 4.030187 -1.2186339 2.751493 3.583894 -13.604219 0.57712555 -4.73462 -3.0069134 -8.795588 -4.406411 5.761797 -8.760327 -1.0066167 3.5759351 1.9678751 4.767316 5.363469 5.6218576 -2.5049503 -0.036953293 14.602602 15.37999 4.679859 4.6423736 2.66858 4.7780437 0.31059557 -9.882617 -8.383351 -3.9034266 5.5174346 10.527252 -10.394386 0.91060066 -1.423953 13.400271 4.664729 2.7767377 -2.9003727 14.079823 -2.4509234 3.0889077 -11.151113 2.9130533 -6.195642 7.0358887 4.5399857	Myricetin 3-O-glucuronide is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 3-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone and a monosaccharide derivative.
70697714	3.489178 7.2709312 -3.1553576 -1.5526247 -6.472581 -6.2867694 -7.102148 0.8684424 2.9328265 8.188746 4.6416197 -2.8965614 0.9185123 10.78861 1.5792712 -1.7272614 10.0267725 -2.416658 -12.894326 5.717129 -1.0019104 -10.255461 -8.143672 -1.911195 -7.733348 -0.69923115 3.8685904 12.511917 0.43543386 -4.5759134 1.2853926 -2.9034214 -1.7993779 6.0988765 10.564885 -0.8351368 1.2990692 4.8137093 -0.94456667 -2.314004 -2.1500752 5.5094323 6.920223 -2.658454 -1.4178307 -8.295602 -0.90172076 -1.5248934 0.5646181 5.996771 9.116603 -5.0111194 5.633133 1.7100002 5.069867 3.5920682 -4.3987155 2.3512323 -1.2865062 0.12477118 5.10415 -3.7547657 -4.3685756 11.751587 -3.5160189 0.7521049 4.7757196 5.204084 4.116374 -2.3786793 0.20788144 2.1399896 -7.1928196 0.12716001 2.3541453 -2.2030427 -9.475652 10.434818 5.328546 6.0905704 -5.572677 -1.5641161 3.581096 7.313312 1.5838907 -5.5013547 2.9573054 -5.270001 10.518682 -4.4806695 0.20447806 1.8989804 -0.68019223 3.3532882 -4.352155 0.53169596 5.0294333 0.90571094 -1.7460794 -4.7770433 4.733404 -8.227958 -9.077964 -0.8385341 5.377142 4.3688984 -2.161573 -5.520062 -1.408993 3.2757187 -3.2605793 2.3677602 -0.018270746 -2.5643404 6.297313 -5.3522444 -2.1173658 0.40259257 7.296465 5.8933864 1.9631265 0.55973935 -1.9269439 -3.6346583 5.2397327 -11.346194 10.118707 1.6496726 -3.798065 7.3363338 3.4604712 2.425356 -10.656349 6.526117 12.514702 1.397218 3.0966382 2.5744305 8.053049 10.043844 -1.0682917 -2.632762 -2.5283678 4.601196 7.5935097 -7.6788898 -3.9349017 6.176345 -8.211335 -1.5268961 -1.4559981 0.14327775 -11.706503 4.5196342 4.9865823 -2.4723387 6.8425326 7.1649256 5.5220037 -6.107208 -9.433239 3.2278545 -2.5576477 -3.9875941 -3.1557927 -0.20700593 12.051006 6.8288617 -10.236476 -3.7603095 0.10792267 6.2621503 2.991589 1.7848077 -3.7233095 -1.705773 4.383514 8.9622 2.6845217 3.7171671 -1.5205125 2.7207513 -7.578502 -1.5959074 1.2594045 -2.858983 -8.164594 0.14847094 5.278752 1.10198 4.6153884 4.786654 0.95318013 -0.87470686 1.6514373 1.7890213 7.4327106 -1.8246906 3.395455 6.246555 0.9984671 -2.8271692 1.932858 8.883036 1.3263495 -0.109065235 4.2474265 -4.227681 5.599592 4.7015996 3.2075102 0.6528843 -1.4386125 -6.6375356 -0.0096122995 3.71597 0.778768 -2.3128676 1.861387 -0.56221735 1.111783 -3.6098435 -3.0001907 5.03065 -5.900909 -4.2036457 -3.119849 0.9078887 0.80089706 4.200331 3.8633275 2.6178539 6.036889 -2.488031 1.8603327 1.383968 3.4390993 -1.1924418 -4.6866612 -8.439472 -3.009781 -1.866766 -5.1690874 -1.0114821 -0.9019628 -3.4748545 -0.8072183 -0.51011163 -5.2692 -6.283956 3.6389446 4.722978 -3.3640947 2.4986372 2.818247 4.9203024 3.9135253 -5.5952296 -0.7834125 1.0994899 -5.1654477 -1.3667176 -3.360945 -4.26195 -6.9048085 -1.0678936 2.2884874 -0.011989281 2.82127 0.84881943 -1.6222987 -2.624699 -0.3727473 5.1520715 3.6988213 -2.454205 1.0412686 3.004239 0.756039 -2.2449317 -12.374393 -0.35153347 -2.0891206 4.3832846 1.4955499 -6.3910813 -8.343055 -1.2416818 6.406987 3.531259 1.9468075 -2.4857645 12.463229 2.0220103 -2.657811 -12.526352 5.0088377 -3.1053305 0.15590976 7.5708065	Heliangin is a sesquiterpene lactone of the heliangolide group isolated from Eupatorium kiirunense and Calea rotundifolia and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as an antineoplastic agent and a metabolite. It is a sesquiterpene lactone, an epoxide and an enoate ester. It derives from a tiglic acid.
160497	7.800272 4.061726 -0.9925426 -4.966916 -6.5655785 -1.9234872 -3.903821 -1.6318972 -0.27889305 8.475926 10.61745 -12.107918 -2.5123763 11.984839 1.4323001 -0.5114613 11.634188 -3.3037176 -7.8611565 3.4985535 -7.135324 -9.877595 -9.337248 -0.30459592 -10.347379 3.8478909 -0.42627886 18.675173 -2.249877 -7.3221564 4.0299754 2.4517164 -4.7817655 7.3231683 13.918742 -0.71211874 -3.1341186 4.797989 -7.653525 1.3237718 -5.860244 0.85478616 14.778992 -4.2898498 -6.120304 -1.9960757 1.4064405 -0.40241975 -2.5613985 3.9786453 6.458835 -5.3549643 2.879873 1.0241191 1.0430622 9.345029 1.2382797 9.345014 -1.5711563 -2.7170472 7.7194567 -12.056215 -1.1164418 18.149185 -3.098237 -2.8223617 4.1507077 4.084952 3.5678768 -5.8332696 -8.055845 0.81274736 -10.305088 -2.8640532 4.89255 -4.1994076 1.6161145 13.831797 4.484942 6.4206476 -4.6143584 -0.21554717 -1.8517075 11.199308 3.6117804 -7.528861 4.2970905 -6.198724 16.529188 -4.5054593 5.3716826 -2.1725488 -5.496533 1.2144665 -2.0400882 9.269498 -2.6904097 5.245237 -6.84379 -0.31454992 1.9665605 -9.57653 -6.68829 2.736199 4.2337027 7.6203027 -9.020447 -9.116747 -5.370203 11.652794 -9.528374 5.2131743 1.4408699 -1.0771075 7.1964965 -5.5149894 -0.66403824 -2.2268791 6.546102 11.792146 3.671713 6.9468994 -4.7109523 -0.47971904 9.005585 -13.892298 11.212237 5.4905615 -2.419209 8.207671 4.565569 -0.63082397 -11.982964 1.9379853 7.5150614 2.0012255 4.695143 4.6397395 12.97382 5.0522265 -8.586843 -0.10701043 2.3461683 6.457325 0.07550144 -9.80033 -8.839724 6.119516 -3.847463 -1.4999398 -9.029692 -3.2579327 -7.981669 5.575726 6.636542 -3.6610696 2.126805 6.0925627 9.383797 -3.3718023 -3.6280773 2.59486 -7.1577315 -6.328569 -13.947336 0.596835 9.062763 2.86562 -5.2833376 -4.5025086 -0.38665688 8.532201 -2.3807333 1.3861468 -5.1461406 -5.082494 -1.6902819 9.377879 -7.476949 -3.5542047 -4.11471 6.3776584 -6.9771814 1.550463 7.7911596 2.7461002 -3.9703612 3.333725 3.5534315 5.571427 7.7284126 8.108781 5.020916 -9.716715 5.290923 0.51013297 8.2775345 -0.030021206 3.5804784 4.3114467 3.540956 5.3255463 6.4507093 10.826049 4.651558 4.01569 8.190809 -0.72560203 3.0353017 6.0396304 0.6376767 -5.111263 -8.93517 -9.368846 2.5516186 1.2450342 0.9037839 -4.3109355 2.077693 4.700889 5.791594 -5.7504725 -6.29905 -2.1569676 -2.4241679 -9.783616 -4.8475637 2.8454666 -1.3671684 11.048413 -2.0269017 -0.14443728 2.3978307 -4.408171 5.1949506 3.2564034 4.3472514 -0.3962673 -2.00012 -11.412477 -7.4414396 1.0897759 -4.7866483 2.4234803 -7.600022 -0.520257 -2.2535837 6.560306 -5.9865556 -5.04884 3.4713526 0.9524219 -1.6283256 3.0649097 -0.5788517 9.536197 5.381233 -3.1197295 1.456419 0.6827143 -8.182745 2.9023378 -7.0993214 2.0377 -2.207587 -3.9955852 2.2092927 -2.2749214 7.326397 -3.2863755 -0.001765728 -4.8152757 -5.534095 10.835702 8.805828 -1.2790208 -2.2619596 3.4727743 -2.8852034 -8.565849 -13.693554 -3.4161694 -2.6390398 1.140854 1.9023591 -5.886085 -13.947278 -0.11590233 11.065849 5.2954483 7.8828936 -0.2555507 14.957296 1.9177066 -6.922222 -16.081419 -0.19298416 -3.5065563 1.559689 6.9840775	Cycloartane is a triterpene that is lanostane in which there is a methylene bridge between the 5- and 9-positions. It derives from a hydride of a lanostane.
73416020	-5.1647067 4.723357 -1.3696886 -8.362465 0.1871721 -12.564336 -5.6387196 2.667279 -6.686659 1.1180253 14.109973 -15.485282 0.18429062 10.485579 9.497613 -0.57838094 0.28660968 -3.2544668 -19.09743 7.9145555 -11.4191475 -11.5284605 0.081261516 -10.36541 -1.3096068 2.0110722 1.6263084 11.455811 -7.1338873 -5.364324 0.5815626 -5.1539035 0.21829551 10.45975 3.1383243 9.527741 -1.0451477 4.719351 -3.786141 -0.6681181 -5.3093514 -1.3771381 -2.1225789 -7.1072226 -2.1340878 -2.6576028 11.245518 -3.4136517 1.956527 17.647966 8.39709 4.0970373 3.667174 3.2157335 -0.4649555 5.3961267 -3.8404841 2.0512486 -1.9465947 -4.6793485 -4.710528 -6.81646 5.152466 5.6528134 -1.6567602 -2.2879531 5.137916 1.2948201 -2.4977424 4.4348717 5.528201 6.7395034 -5.4581137 1.4550035 -6.81205 -5.0800753 -9.8041115 13.293066 10.859284 13.772783 0.07269946 -3.1143842 -2.3936124 3.2901642 2.8686943 -6.342373 0.14683615 -0.8870045 18.92428 -2.919434 -3.8757246 -9.943905 -4.0125494 3.2223322 2.8232543 6.4754934 3.194026 2.8954287 -9.007783 5.025588 2.2946672 -7.7504563 -11.668476 -3.398391 5.632423 -0.93868756 -7.4127965 -2.3829918 1.4295559 0.7338282 -11.072358 -9.18546 -5.252381 -0.234986 8.2019415 -5.6117506 2.5360417 2.112706 -1.6945738 12.507114 5.103344 1.0004431 -9.0253 -4.17143 9.086643 -9.1464615 10.280487 10.534922 -6.1689897 1.7640136 7.631747 -1.6476607 -11.494414 1.226373 9.752338 1.5258648 -3.4569533 -4.006694 11.392223 4.4850445 -9.857305 -3.552216 -3.865398 4.6760664 15.341607 -15.764955 -4.1611705 2.7900517 -9.533204 2.4919424 9.22055 -5.442228 -17.270985 5.6504173 -2.4544768 3.0549855 8.836596 2.7937982 1.5696086 -11.036444 -2.2115624 -0.9925696 -4.2383475 -6.869104 8.806927 -2.5025077 14.046092 4.8416758 -0.55324215 -6.756465 -2.2407634 5.633609 8.202268 -3.1262546 -0.7724767 -2.5895991 10.1775675 7.1952505 -10.577967 -4.511308 3.7601888 0.7211876 -11.349102 0.5782682 7.922858 2.197406 -3.8346667 4.5211887 1.1107655 7.3091397 7.2740936 5.428751 1.9454148 -1.4138712 -5.91932 -2.1933444 7.2907104 0.38038608 -0.19044238 -3.792992 1.3230159 -9.215284 8.233378 6.0435743 -2.1019516 -3.3286695 -3.0567558 -0.9892197 5.3418036 4.194014 0.66460013 4.523298 -1.7055042 0.03929703 2.6111023 3.4915214 -2.6573455 5.6334133 -1.1216924 -3.447593 1.3575268 -7.2518096 -7.6453233 -0.093231745 -12.338567 -2.1364183 5.0551844 0.69222707 -3.394115 0.2718147 3.8667047 14.249075 -0.031787828 -3.9023943 0.52375615 -0.69173497 0.7716617 2.9283817 -0.7918743 -4.355319 0.56589645 -0.3595131 -0.018234117 -1.7832216 5.2348084 0.2595767 -0.46303722 -3.062593 -4.5705276 3.2045367 3.7212 11.171907 4.0787196 4.8550167 -8.106147 -3.471247 4.9119453 -5.1499634 1.4260001 -2.1864924 1.8385204 -5.3475037 -4.5827775 5.1473627 -6.4320545 1.9831553 4.6109858 2.1358523 4.713072 4.4977365 2.896562 -6.9745884 -4.8047 11.092089 16.866364 -2.6686964 5.1434364 3.67866 4.676529 -1.9818782 -11.364019 -7.300212 -5.787158 10.50631 16.98396 -6.0709076 2.933337 2.40738 12.915385 1.4936025 6.876258 -1.6770954 11.223498 -9.779527 -2.4988236 -13.011782 -0.79438764 -1.9117224 4.554413 3.6164339	(S)-orciprenaline sulfate is an alkylammonium sulfate obtained by combining (S)-orciprenaline and sulfuric acid in a 2:1 ratio. It contains a (S)-orciprenaline(1+). It is an enantiomer of a (R)-orciprenaline sulfate.
5312915	6.033248 6.8433714 1.1925354 -6.3428035 -2.0991302 -5.5613356 -5.1810565 4.0513496 -8.6592045 6.777903 10.138396 -5.799904 5.5650997 1.4309137 1.5561452 -7.1623783 6.4478273 4.8140483 -11.985547 3.4722462 -1.8340092 -5.3538494 -1.4818034 -7.6930637 -5.045001 2.8754175 5.876357 9.610568 -4.8053894 -7.6108456 -1.6265453 -3.4553235 -2.3707078 5.1997614 10.867755 6.5708547 0.5781808 5.4754906 2.293984 4.939814 0.7905808 -3.6837003 0.2766948 -0.7399309 -6.596117 5.121797 -1.1039625 1.3055193 -2.8650198 0.31107697 5.862484 5.033391 3.348107 5.3589606 -0.4926701 -3.1321945 -3.2671072 -0.05806832 2.761956 -3.8569338 1.1041849 -5.29159 -1.2973957 7.638064 1.6097369 0.89794564 3.001864 0.19214314 6.0463204 -6.9779067 6.4404435 -0.40830153 -5.523182 0.5873828 -1.7217678 -0.15189058 -5.243128 5.681349 2.824854 4.583752 -2.9517436 0.1419193 0.10822444 9.466759 1.5585439 -0.8293092 -4.256161 -0.83405256 8.424448 -4.2713737 3.41428 4.61866 6.6222796 0.21368748 -2.096632 0.7690091 -0.47627455 -0.2342703 -0.81783885 2.286699 3.2416184 -0.25679392 -5.428319 -1.890716 -5.44925 5.905208 -2.0159009 -0.13665447 3.5905972 4.2234025 -3.2322185 0.5458869 -9.693815 -4.662347 -1.867921 0.31827793 -4.8447757 7.058946 3.641709 8.596807 9.985267 -1.6234128 4.081564 1.0811002 6.3963823 -14.1275625 8.095317 8.479601 -2.2616074 6.847963 7.6663876 -4.1421595 -4.7856355 3.593711 7.0624094 -4.6790133 1.8646283 0.53582954 12.243594 4.736908 -2.133992 0.9014741 2.708783 4.701727 7.3541656 -13.621395 -4.7967954 6.8596334 -6.165937 -1.9997636 -1.9980755 -1.6437941 -8.2708845 3.015918 1.3597275 -2.1995726 0.23196325 7.6146603 12.709471 -1.8088038 -11.342762 6.652763 -0.24372654 -4.1999288 8.11344 -0.83002377 3.2876086 10.62414 -3.663051 3.8215933 0.027976785 8.320669 -0.41568485 4.484613 -2.9505978 3.043963 11.61532 3.2217689 -5.1356525 -3.9779174 4.3607197 0.8921952 -7.3281245 -0.96790904 5.3239923 3.5893075 -6.4309726 -0.15983002 -0.02672093 5.0660167 3.7049212 10.328036 2.2160177 -3.4120305 3.2944195 4.5451574 7.547573 2.7188854 5.768445 2.27362 0.40891683 2.0248778 1.2713708 0.48298752 0.3024904 -4.823122 1.8920889 -4.0011344 4.1069884 -1.5276461 -1.5837872 3.85066 6.8232365 -6.6531544 5.9924326 -4.7230515 -0.48159078 -6.5854588 6.043338 -2.315434 -1.9456145 10.143688 -6.256786 3.4890318 -11.967859 4.4713902 -5.4482775 0.7823207 -3.1942124 4.0219088 3.5735564 2.2287116 -0.29136103 -4.3953624 2.0749366 -0.82581794 4.254738 -4.2198734 -4.8261466 -8.029483 -3.9847283 -1.2258193 0.23976257 -3.302186 -1.3718365 4.4090304 -1.8748715 0.9825303 -3.6358879 7.456269 6.87179 1.7457036 -0.45241225 0.22600533 1.5464046 -4.5962405 8.8939495 -0.55137694 -7.505902 -6.522964 3.9014544 -7.625367 -3.2711077 -2.7992125 0.873736 3.1849217 7.6222696 -2.7677188 6.7020006 -2.2797062 -4.7411213 -2.3970926 3.221875 2.9081888 -1.3843387 9.384931 -1.3039238 3.186104 3.861466 -3.7909088 -8.219736 7.089324 -2.9754534 1.1919596 5.537375 4.6961646 1.7136058 -1.5173999 7.2054667 6.299121 6.6671524 2.269948 2.2485335 0.24550715 1.3111887 -1.3125882 1.4537351 2.98978 4.4797096 3.62907	(9Z,11Z,13E,15E)-4-oxooctadecatetraenoic acid is a polyunsaturated fatty acid that is (9Z,11Z,13E,15E)-octadecatetraenoic acid carrying an oxo substituent at position 4. It has a role as a marine metabolite. It is an oxo fatty acid, a polyunsaturated fatty acid and a long-chain fatty acid.
11733192	-3.9083538 5.2945433 -5.206858 5.812746 1.3736492 -2.139184 -14.517209 -7.2884398 -5.3868265 12.033218 13.161003 -0.3076396 -7.462808 15.395825 -10.896138 5.6142488 20.14956 -11.802078 -17.373648 11.185283 -27.062073 0.19016606 10.526391 -8.441702 -16.118599 -1.6494278 6.4717903 7.1957455 12.69858 1.1479768 -12.639513 11.67843 9.1430855 16.105865 -2.998201 1.7590278 27.717068 1.0980699 -5.418942 -1.6264242 -8.798065 -5.406013 -1.9343615 -5.276713 -16.031908 -5.2939773 8.042342 -9.31379 1.8854032 -6.0705967 9.009163 17.379217 11.026459 -5.683758 -0.25602597 15.841999 7.0251546 -11.268238 -5.4173565 -9.316008 17.028234 0.17823268 5.0489507 0.28441852 0.9824223 2.6764188 10.887211 2.7643511 13.223695 2.2282474 -7.6128864 12.026906 -1.4513564 3.058511 -7.5295677 -9.418146 4.4928737 1.7038876 18.216234 -11.195853 16.649788 -2.653263 -3.7017684 -0.7709852 11.993824 -12.524467 4.4938297 5.5599637 17.612366 5.260137 -17.903397 -23.487375 9.402342 1.1070926 -4.8963947 4.057495 14.296549 -4.467574 -4.9348607 11.39997 13.777471 -0.2751043 9.629199 -3.805788 -12.349328 13.429971 -2.6290748 18.670973 3.5135894 11.347373 -13.105162 1.6724968 3.500893 -6.835316 -15.050041 -8.218737 -21.301626 2.835352 2.2372227 -1.0351553 13.824627 -13.412505 -10.619021 -8.078199 -6.9234066 -9.192579 16.940632 15.242084 -0.357624 14.791695 7.316933 -12.0182905 -22.944397 13.347973 12.81525 11.746441 2.148213 -7.8112082 3.3034942 -1.0851378 -0.66435915 10.01707 12.978728 22.401937 15.758684 -28.311172 -12.102722 13.169116 -9.253019 5.3708987 -6.507556 -18.144146 1.027394 17.848354 -4.0160656 -7.0993547 9.760874 16.116459 1.410979 -1.1196373 3.6016972 -1.0196552 -2.8485026 1.4945673 -16.011427 -5.502867 19.320198 -4.7801595 -6.98384 -5.812356 -6.4701533 1.6467894 19.104435 2.3195949 20.539032 -18.288666 22.458048 1.9569869 -2.2638283 9.381415 19.891413 6.457882 -1.8533683 -6.6462293 18.161196 4.2816095 -18.60217 2.519494 14.408094 8.670952 26.607824 11.753822 3.7423432 -23.028168 4.2053895 -0.7947492 9.298528 -5.4898996 -7.9844317 16.351173 5.2831907 9.77607 2.2288399 3.8553655 -3.6112158 3.6825922 -10.947659 -10.549349 9.495114 4.9389462 -6.5559816 7.430705 1.7105523 10.701582 18.106964 9.065348 -10.193459 8.402297 -16.812094 -0.74157715 11.601658 -7.415656 -9.699594 -14.649501 -10.125848 -7.360087 -3.7731397 5.606691 7.690765 1.6528983 13.405082 29.063974 5.1863003 -5.059498 1.9632056 10.528625 -7.363658 10.830562 2.273247 -7.783857 2.7025294 4.068868 -3.782096 20.414474 0.48532125 0.79361486 12.402716 9.113963 -18.760695 -3.8987334 4.871257 18.475628 20.125557 1.4795841 -18.643303 5.5445876 5.1497083 -13.395186 2.8216012 -3.1265335 -7.088728 6.3587656 -4.126032 -1.368797 -7.2736006 -11.119749 7.8902826 -3.926394 4.7011137 -2.706202 5.5430045 1.0870721 15.213753 3.4606206 28.821365 -6.288922 -1.0912657 0.12554549 -5.38342 -7.945225 -19.610659 7.9994087 -21.434118 6.149383 7.0110207 -0.5041612 -12.825554 -19.507227 -6.040124 12.106936 14.863558 8.528271 12.5971575 -5.3045244 6.820805 -19.599874 -0.44765386 25.677408 9.819307 6.3687253	8:2 fluorotelomer unsaturated carboxylic acid is a fluorotelomer that is dec-2-enoic acid substituted by fluoro groups at positions 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10 and 10 respectively. It has a role as a xenobiotic and a persistent organic pollutant. It is an alpha,beta-unsaturated monocarboxylic acid and a fluorotelomer.
53356217	-2.1682117 6.5533075 -4.090031 -0.83484656 0.6046562 -5.651788 -5.1171 2.6412268 -3.9045067 2.2332127 2.7243378 -4.883378 1.7991157 6.575461 3.5146832 -1.455645 2.2514997 1.947635 -7.6292834 3.7851155 -4.5071917 -1.8530548 -1.1823218 -5.7109795 -0.5308614 0.49296024 -1.5701365 5.099641 -1.8493546 -4.1911736 -2.3343632 -1.001121 3.535295 3.5569108 0.9543689 2.6393483 1.8704963 0.24720716 -0.9154775 -0.9838106 -1.747549 2.5768974 2.8947315 -3.3985412 -2.395168 -3.238965 6.9606957 -2.3741133 -0.97792923 1.6374173 6.2634077 -0.8075595 3.224091 2.297872 -2.2806635 -0.42838636 -4.1128902 -5.435148 -4.589004 -0.34993464 -1.140739 1.043784 -1.3619995 1.5176045 -2.235873 1.6157146 -0.87447083 1.9618495 -2.55605 2.164198 0.17798954 4.1714177 -0.5144549 -0.53274727 -0.3773943 -3.4904895 -4.9963818 6.6313233 6.443854 6.553461 3.023107 -4.0206213 2.7674391 2.081288 -2.2470472 -1.4301527 2.6508553 -2.9861326 7.1963534 -3.7829638 -1.4734515 -7.272238 -0.07168879 0.8887295 -0.79388916 2.5314634 0.026798576 -0.89979184 -6.0327783 -0.6235541 -2.6945047 -4.7313347 -5.8300667 -1.2659377 7.4226856 0.68813014 0.84911126 -4.466184 0.4608762 2.929704 -2.2363963 -4.2663665 -3.5719092 -2.6000574 7.216485 -3.67089 4.057602 -0.3180884 2.0536602 5.3232155 0.80794495 -1.4379774 -6.5738997 -1.2875575 8.439808 -7.0258007 5.560739 4.729961 1.0610052 2.864224 4.7422485 -0.92955846 -6.917035 1.0754178 8.2740965 3.6726334 -0.118012175 -4.1521177 1.2662928 5.4332485 -1.1477047 0.104744844 0.47985172 4.689329 10.024608 -3.5131624 -2.362561 2.9377909 -5.9877253 1.6687624 9.288376 -4.775982 -12.392554 1.3939848 -2.2171144 -0.7921256 4.887487 0.61699593 -0.2067028 -8.403339 -0.44981378 -0.49474388 -6.385035 -1.116387 4.1383915 -3.540067 11.071395 3.8545551 -3.6184845 -4.8826303 -2.0618823 -2.0012255 7.1360483 -1.1762922 3.815662 -4.2187815 2.7106903 0.5003721 -3.759265 3.4164116 5.7412486 -0.20196345 -5.523782 -3.5695028 3.9953787 -1.6229857 -6.215459 2.851792 -1.3029722 -0.49293515 8.0527525 -1.2891457 0.26581085 -1.8203285 -5.3724484 -1.4288558 4.2952194 -1.2155967 -0.78185505 -0.11351536 3.4017515 -10.239971 2.436698 3.4883084 1.9890809 1.7955363 0.57073367 -4.3982387 6.0996256 3.2399447 1.0392829 8.044318 2.5957558 1.772475 5.6874313 2.1934173 -1.1381986 3.2122312 -1.5866271 -3.5378969 4.0723457 -12.365395 -5.0027537 -4.143998 -7.9153953 -0.97707164 5.3114605 -3.8872087 1.1931888 -3.523741 2.1111372 8.887792 4.148196 -1.46631 -2.5534925 -1.1825923 -2.454142 1.3274789 2.626086 -2.1482158 0.23977834 -7.455563 -5.1668677 1.2343006 -1.9151554 -4.091869 3.809726 -0.7073499 -4.181447 1.3019507 4.0488825 6.7400246 3.2565823 0.2271284 -3.0294492 1.5515074 3.7492201 -4.9005547 -1.4515445 -5.9817777 -2.2682247 -2.8469555 -7.8327894 3.3708389 -7.614376 -2.0025935 -1.7733256 1.0193458 0.8766291 4.6727886 1.1204752 -1.3454907 -0.21390142 7.563396 9.338401 -4.8255076 4.2909026 4.484858 -0.11971751 -2.251364 -7.0017195 -7.576018 -4.530402 7.053505 4.331479 -4.806704 1.1449199 -0.25802454 5.2436543 0.24433576 -0.024077043 0.0028744638 7.6537685 -2.601965 2.567848 -4.2092714 3.5989141 -1.0994633 0.253812 3.0476198	Penipanoid B is an alkaloid that is 3a,4-dihydroimidazo[1,5-a]quinazolin-5(3H)-one substituted by a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is an organic heterotricyclic compound, an alkaloid and a member of phenols.
25061208	-4.3302526 4.919391 3.149354 -1.3467542 0.22270156 -17.707182 2.5754032 -0.5343431 10.144278 5.0509367 0.5163366 -4.4139023 -7.5182085 2.7642643 3.9453907 -2.4074438 4.6916957 -9.178968 -19.858343 9.669314 -5.156581 -15.044542 -10.742023 -5.0639544 -6.437245 1.3485506 3.979527 5.7277846 1.1496335 -6.617393 2.6721933 -2.6349945 2.9247398 8.306723 13.634419 1.7212844 -5.105409 9.232049 3.3739693 1.0595086 -8.652175 4.7787943 -1.0342319 1.0097338 -3.5269434 -0.19083077 -0.5786742 7.147101 -1.5663899 19.089834 7.144746 -2.8119454 9.748104 2.9049537 14.186151 -0.5808969 -3.0627902 9.9293585 -2.8913121 -2.9763758 5.295415 -6.298877 2.771659 4.3748927 -6.9329796 1.3672314 5.560987 3.2720277 -0.5855756 -5.9282837 1.4714191 4.3376656 -11.73344 2.7231889 -1.0762532 -6.2655973 -16.314526 8.685466 0.369962 1.9157405 -10.247925 -7.2239265 -6.17113 3.329178 5.955973 -3.3183284 7.9819837 2.490106 8.3550825 -2.1246195 -1.7119046 0.8552694 0.014808044 5.7734475 -2.5149 -3.1762013 8.708554 2.2748842 -0.66923517 -3.3821044 9.271922 -0.7238172 -13.05582 -1.1145432 7.3962564 2.4180725 -3.0849144 1.1906075 1.6963961 6.1512356 -7.7977324 4.853249 1.809711 -1.4049754 12.756934 -9.133755 -3.1310892 6.244519 8.615721 8.096646 7.485966 2.9512336 -9.36169 -3.5891867 7.449718 -16.368689 15.8217125 8.296895 -10.661815 8.37929 0.7482387 6.055701 -13.495876 16.566536 18.387375 2.8825078 3.4334555 -3.3089619 17.534191 12.611595 -6.574215 -0.79475033 2.965917 5.4893227 20.093954 -9.147262 -6.723294 15.540552 -11.714751 1.1873177 6.5641 3.5770504 -9.853014 4.902051 1.4287064 3.3106437 16.967743 9.268444 19.098225 -4.281631 -17.97163 0.28585184 -9.350451 -1.4896231 5.4961424 -3.0425165 24.112387 8.019985 -11.809714 0.41817862 7.1599283 10.518368 8.362548 -1.00543 -3.1164181 -0.67112315 14.408908 14.058927 -3.7201083 -3.0881982 -8.675836 1.6241035 -9.0053005 1.1631894 0.928008 -2.6921182 1.3436012 -6.5368366 3.6730022 -0.07338942 7.282278 4.6504593 3.0269878 5.326449 0.6215298 6.4226522 2.5456982 1.5643165 2.452916 2.2712862 -0.47082323 -2.3169854 4.6534038 12.312785 3.638443 -0.9649143 -0.12975755 0.62351745 0.07905784 6.5445294 1.8329922 -2.1968684 -5.5097322 -2.8051684 -3.9425373 8.197611 -3.2005975 -0.40028483 4.919003 -4.309842 -1.2983152 1.6106297 -2.7656498 9.348534 -4.434404 -7.6007304 -8.285657 4.257291 2.289482 5.8572793 -0.8330159 2.0622287 0.5626134 0.75717306 -1.6583958 1.8140556 7.964775 -1.0847296 -12.808554 -5.693943 -1.8668486 0.24321531 -0.25755033 -3.5729966 6.99037 1.6737344 1.9168664 -5.8396072 -3.3745105 -1.4571345 3.973185 3.4465542 -5.3188143 5.2616005 4.5597677 6.56622 0.9454953 -12.495792 -5.0453606 2.876726 -5.0958066 -6.7363033 1.6503634 -1.7482455 1.4770646 -3.0788798 6.132711 6.4423423 10.553467 -3.1078837 1.0527058 0.23906723 2.2504826 2.1759374 13.155514 12.069633 -2.3361025 -5.8275046 7.0811357 6.6582236 -1.592915 -0.84872264 3.4923239 0.7381607 9.177007 -8.595874 -4.598105 -2.2251246 11.052767 3.1051269 7.351645 -6.742078 16.012218 -2.2234583 3.4464445 -15.686455 -2.6514435 -2.587184 8.348755 4.147005	Beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is an amino disaccharide comprising an N-acetyl-beta-D-glucosamine residue linked (1->3) to an N-acetyl-beta-D-galactosamine residue at the reducing end. It has a role as an epitope. It is an amino disaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
6928495	-0.44293606 1.2405258 0.12718476 -4.0986147 -2.4048347 -4.872831 -0.04883811 0.8169876 -0.928057 0.721082 2.1491878 -3.5740166 -0.22421648 -0.49355194 -1.1298509 -2.189626 -1.3688059 -2.1660228 -3.114083 1.0021055 -4.1989517 -3.6179872 -2.3946102 -2.9473972 -1.886739 -0.48993668 2.5560856 3.0249114 -1.0122004 -3.6580205 0.5117694 -3.5554054 -1.1552544 2.354463 2.8590739 1.9080975 -0.4468815 1.3039347 -0.4362769 4.0962796 -0.26084614 -0.4705695 -0.56577235 -0.9012058 -3.8927784 -0.37801188 0.31916964 1.3287007 -0.5018582 3.594234 4.0934005 0.25276017 1.3478713 2.7965703 2.8810515 -0.29489672 2.4984534 0.4769005 -1.2880214 -1.3778504 0.30937216 -2.1808164 2.91377 2.4866257 -2.989157 2.568835 3.6949759 1.5650373 0.59043324 -0.73011357 0.5568262 3.187983 -5.2496314 -1.1744857 -2.923691 -0.8794379 -3.507486 -0.22699945 0.83351356 2.8762507 -3.6515996 -1.2446758 -2.2130892 2.463504 2.6498852 -2.7445726 -0.13538086 1.7351269 2.737748 0.4026789 -1.5227882 0.53699756 -0.88676906 1.7461311 -1.5382117 2.164728 1.1138755 0.5901753 -2.3318117 0.61040854 1.7208483 -0.451195 -2.110868 -1.7833924 -0.7084687 -1.5240129 -2.3979933 -0.4461363 -0.75222105 2.6631162 -2.6246402 -2.5527363 -3.299907 0.5810393 1.1161443 -1.1652763 1.471314 2.466565 1.4767175 3.0595226 1.800114 0.16968368 -0.96266127 0.10130643 0.96124744 -3.8835678 5.4671516 5.604181 -0.35456324 0.7680017 5.0718327 0.26781934 -4.7836185 3.6805449 2.0680578 -0.5642496 -0.71099204 -0.1808145 6.9424405 0.6605574 -1.3877963 -1.6440197 -0.93802327 3.3931565 3.9699252 -5.860474 -0.3984291 2.1279936 -2.2199855 -0.76721215 -1.0402274 -0.5200675 -4.4370704 2.0639486 1.0092283 -2.0018284 2.1944153 1.5309727 3.4517884 -1.3271285 -4.5851383 1.0185666 -1.4762565 -4.17793 0.5291518 -3.153139 3.929219 2.291479 -3.306324 0.42943996 -0.51483905 4.241944 0.699066 1.6014266 -0.8442601 -2.735815 4.7493277 5.8244357 -4.161924 -6.7112665 2.949317 0.022993356 -2.0777419 2.342796 1.57815 0.53082305 -2.4980445 2.2953546 1.4516709 3.841041 3.3580573 4.157721 1.1468533 -2.0832093 -0.69936806 -0.379135 1.9588084 1.8445851 1.028718 -0.12257669 -2.0284002 -0.6755568 0.66321594 3.756395 -1.1579863 -0.82410336 3.064345 0.9071946 2.0444806 1.7663311 0.080231056 -1.7715423 -0.8445921 -0.66179234 0.6752403 1.8889042 -2.7390513 -0.865913 1.007801 1.1070454 0.04188712 1.3347579 -2.7791553 1.3352728 -4.6126533 0.34334502 -0.45047954 1.8216038 -3.4328523 2.8183744 0.27678335 1.7570034 -3.5057564 -1.7506063 3.1073565 0.37783945 1.795151 -0.7211823 -1.5516346 -0.013271928 1.1271514 2.256104 0.44044456 -1.5467147 1.9965436 -1.135979 -0.41145155 0.70091504 -2.4610074 0.29497033 3.0920544 1.7925318 -0.29808757 2.2003195 -1.6822735 -0.75618565 2.694769 -0.7918434 1.04754 0.29452175 1.5170387 -2.1638556 -0.7414979 0.1471675 0.3042925 1.9649487 0.72331643 1.7811052 3.2755904 -1.6537013 -0.21679826 -1.2928673 1.356344 3.5202777 3.3916912 -0.693933 1.5417106 1.2865361 -0.95137167 -0.6566809 -3.9062974 1.4096463 -0.84546065 1.400027 3.927092 -0.37788025 -0.26330304 0.5282558 2.138937 0.08329334 6.414416 0.5459683 3.30333 -3.8092816 -1.9385579 -4.4924893 -1.3093098 0.1741068 2.3659782 0.99285555	N-acetyl-L-leucinate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-leucine: major species at pH 7.3. It is a conjugate base of a N-acetyl-L-leucine. It is an enantiomer of a N-acetyl-D-leucinate.
42639815	2.2600658 35.61001 19.467348 -12.718404 -21.211554 -87.32754 1.4899322 1.0828118 55.716824 40.87748 13.61001 -25.780226 -37.98919 59.474483 29.868156 -9.331448 66.18536 -38.978615 -128.9293 51.887436 -31.719873 -85.47277 -56.743427 -30.268656 -66.8874 7.8302627 11.914135 68.105194 0.8154433 -35.42576 9.768372 -3.0230255 8.831499 53.51991 105.06524 -0.76884985 -16.66536 58.796993 -3.1955457 0.45866922 -54.087364 18.548748 13.083112 -9.05073 -19.101133 -8.3276 -3.4066126 25.444979 -5.461242 98.04184 47.218098 -25.932386 56.84293 4.673364 73.97173 25.341188 -24.863976 52.699387 -18.247648 -11.215686 30.68841 -46.846405 -6.6706214 62.357994 -31.280151 -4.684434 24.211391 17.726866 16.037989 -41.777912 -3.46066 27.074343 -66.70474 28.65386 6.156348 -27.8674 -84.904106 72.08906 5.969882 21.419685 -54.281082 -26.551767 -16.778112 31.960302 29.24288 -19.145159 38.781506 0.11002886 52.654205 -21.627625 -3.2087784 -0.89717466 1.4652579 18.376217 -10.60018 -16.053291 40.944855 17.432676 0.37713742 -20.066895 51.972282 -19.26474 -65.223366 -2.7098725 39.60216 35.47311 -13.380192 -10.860528 5.371267 39.971382 -43.367977 33.293346 9.919712 -16.666391 62.26442 -48.629276 -25.497835 20.384188 61.737793 49.978535 48.600937 19.547388 -42.157585 -20.476183 35.656918 -115.98087 85.22906 38.771515 -64.047386 53.661823 3.240087 2.6684964 -76.274345 76.316505 110.974594 28.592314 24.166784 -5.9229636 88.331764 74.70985 -54.05326 -1.6076084 16.285124 28.434881 100.77196 -60.574444 -49.622803 77.82161 -75.55008 12.39143 23.219524 11.178628 -60.67314 31.416286 11.07491 26.57988 78.65137 62.64441 105.99691 -31.110254 -92.40118 18.799894 -38.066463 -14.40126 0.07142333 -3.4748335 136.47823 51.06473 -61.223206 -7.451038 42.65154 71.736534 24.826767 -6.4192667 -19.293385 -5.531926 57.516567 63.233307 -15.964356 -2.9430528 -47.27419 10.320709 -56.207237 -0.5527081 17.967876 -20.658005 -9.474442 -30.448278 17.964766 -2.463158 41.285847 40.19541 19.780142 15.517572 21.280197 37.08166 28.236153 -3.8550134 17.190176 22.851967 3.6669242 2.514579 38.486168 73.54285 21.01836 -2.5250068 -2.4415817 -3.4136446 8.767696 41.82512 10.515739 -9.837496 -45.964275 -38.57921 -14.126601 36.64416 -3.0075328 -1.0618432 33.93513 -17.425531 -0.5140232 -3.102054 -13.0481415 43.95089 -34.235775 -48.380203 -52.51664 20.144674 28.91508 31.052256 6.3582745 16.115324 22.221022 -6.614928 -7.9436235 9.284886 60.873005 -10.451563 -68.81919 -50.72589 -22.954865 -1.4536116 -8.891379 -13.068792 27.414583 14.091244 1.8727767 -23.63952 -22.349773 -16.992832 18.71486 22.942581 -28.70545 28.463415 31.447655 48.621807 11.486971 -76.64054 -23.901579 21.067808 -50.77277 -21.087276 -4.126783 -18.359037 0.926367 -19.568419 42.505272 20.245234 50.771885 -14.359416 -1.9155208 -7.3253365 2.776014 23.357643 73.339745 56.10981 -15.278368 -18.139328 26.21088 13.502784 -32.99521 -13.400037 -11.069652 0.66483516 37.273174 -43.624947 -48.517498 -29.49225 72.34044 30.8386 31.655329 -21.683634 101.98177 0.7276647 7.9858117 -81.55101 -2.6764634 -12.990151 36.99236 29.250463	Albizoside B is a triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has a role as an antineoplastic agent and a plant metabolite. It derives from an acacic acid.
16535	-3.4359941 13.955293 -9.244389 -5.548775 5.3023763 -15.406037 -18.49229 6.3085194 -15.523123 11.44216 11.123076 -9.033721 3.5017292 10.970576 12.562592 -5.3406277 3.8214486 2.3175952 -15.260587 6.966903 -11.274499 -1.9311578 0.20316732 -9.626672 5.3730097 -1.9976805 -3.084723 12.508831 -2.3891518 -13.9693575 -5.281135 -2.8081365 4.70022 3.8643308 -4.3982615 10.187136 6.3491697 5.2580786 0.6065171 -0.5760786 -6.854614 7.8155756 7.8985624 -8.864307 -4.1444364 -7.531782 17.309467 -10.239111 -8.402536 6.726181 17.202177 1.428076 10.154516 4.558878 -4.3604937 -4.5662823 -6.915874 -10.619278 -12.3261595 1.7253261 9.069389 0.51469755 -1.7353277 -1.5602542 -2.0608764 7.8021545 -2.201432 -0.08930783 -5.5508375 3.990734 -0.19114742 6.1674514 -6.678414 4.5042157 -3.8512814 -2.2121081 -6.0914536 7.0992904 10.6192465 13.717296 7.774109 -8.129749 1.8830774 1.1962817 -6.872057 -5.8700237 5.7253575 -7.320342 13.274498 -1.315589 -0.49437407 -14.561163 -1.422803 3.4139395 5.3254695 3.4118862 -0.8917825 -3.351139 -18.618462 -1.172593 -11.544274 -6.023071 -9.763459 -5.242523 9.635927 0.49357295 1.0212954 -12.756245 3.4738605 4.8172913 -9.451735 -9.711076 -10.219696 -4.510162 11.207897 -6.9370365 12.062188 3.8335326 -2.5221567 11.358711 2.0000634 -6.8155227 -8.008777 -3.6405456 20.892889 -11.12181 6.774397 12.1011305 1.6448172 3.3038025 14.027478 2.563959 -13.19188 2.2105298 5.768531 5.7492766 -9.230977 -15.29941 -4.4887724 7.7572055 -3.5935712 -1.6113827 3.2341993 6.3280497 20.64911 -10.170469 -2.9945242 0.13452443 -12.589599 3.1191292 22.579916 -18.250912 -21.816399 5.040069 -4.0886846 -4.3382397 3.9517832 -3.2522495 0.5000557 -14.55837 1.5040417 -3.9072149 -9.645544 -3.8975966 14.291485 -4.2935505 18.773163 6.675473 -9.510946 -9.553951 -1.6774402 -6.6935086 12.756113 -0.9127959 12.14047 -10.360996 8.983033 -2.8959785 -15.860143 -0.112216145 20.664036 3.467661 -10.167024 -4.7443123 7.9037304 4.2906003 -19.697172 7.6938343 -5.635967 0.48362803 16.864624 -8.609145 -2.7317824 -5.709679 -13.652369 -5.8985534 10.007619 3.2050252 -0.17269538 -1.7884175 0.15527642 -27.924374 1.1595757 4.5826917 2.6602013 5.1392045 3.5061913 -6.3293605 14.605823 6.02983 -6.4764957 22.785975 5.636884 2.8526907 12.023563 1.9244666 -8.362846 7.574189 -1.3666137 -10.179817 7.8726563 -20.724537 -15.081171 -9.19131 -13.358032 4.661144 17.051027 -6.56803 6.0977216 -4.905369 2.7816148 22.464518 6.733423 -7.355627 -6.468441 1.3413928 -8.043634 0.07467386 4.522645 -6.531471 -0.14843968 -9.765523 -6.9521794 1.5570704 -8.79293 -6.607261 10.019685 -1.6218935 -11.349784 8.080211 2.400577 16.413458 11.814897 -1.214394 -10.257398 1.5226921 8.884202 -3.9222093 0.9664222 -14.404482 -4.0184937 -3.3419278 -12.985407 7.36303 -16.989841 -4.2478814 -6.481686 2.4857223 -0.14663768 11.248487 3.7557278 -2.6744568 1.8271451 14.790573 20.160698 -13.86653 7.5249867 15.809185 4.8304033 0.684606 -15.627584 -18.288517 -7.5418315 18.426907 8.853098 -4.3000307 9.9094305 -1.8396375 8.040728 -2.0845442 0.5024069 4.3360434 12.097132 -3.7463646 5.0823855 -5.136957 6.581729 3.1020405 -0.62736535 10.069508	Spirit blue base is an aromatic amime that is the base component of spirit blue dye (the hydrochloride salt). It has a role as a dye. It is a secondary amino compound, an aromatic amine, an imine and an olefinic compound. It is a conjugate base of a spirit blue(1+).
71464651	-2.8300772 1.7797978 0.58619803 -0.6420376 -0.28630018 -8.286004 1.4330821 -1.1170568 4.760892 2.3987374 -0.106972575 -1.8790052 -4.0161705 2.0997117 1.7937658 0.18834426 2.783601 -4.651431 -9.859586 4.120651 -2.7376873 -8.46973 -4.692441 -1.8288865 -2.9117675 0.9192108 1.441868 2.6806934 1.0505501 -3.669213 1.5018041 -1.140467 1.1473348 4.0498557 6.797884 1.0311571 -2.4218454 3.9997272 1.1890211 0.68963766 -4.027086 2.374061 -0.4488604 0.06845985 -1.6654565 -0.7092505 -0.23429117 2.7380464 -0.30637267 9.208468 3.2512012 -1.243164 4.7911882 0.4555302 7.1748524 0.36839277 -1.7660533 5.237781 -1.0722249 -0.7059906 2.7423804 -2.7579513 1.7056115 2.0755208 -3.5902016 1.0331898 2.8481495 2.2983596 -0.4499571 -3.1374302 0.77474886 1.77194 -6.8105335 1.19209 -0.40694857 -3.2045848 -8.029328 3.7769897 0.8059863 1.2739904 -6.0013113 -3.2983708 -2.9243066 2.0208087 2.7583482 -2.0168445 3.4242806 0.13027065 3.6866436 -0.87709373 -1.5233108 0.4002983 -0.038371086 2.9765887 -1.4813541 -0.44071704 4.0539923 1.237934 0.4554267 -2.0619476 4.5028267 -1.2669953 -5.872799 -0.3816832 4.546575 1.1076143 -1.9937229 0.42699796 0.2448191 2.8453665 -4.4001584 2.0815535 0.5933674 -0.5548727 5.7740436 -4.7381086 -0.5162006 3.445498 3.943272 3.360186 2.9504352 1.1827981 -3.4033883 -2.081027 3.3005054 -7.436932 7.9713445 3.8205624 -5.8560567 4.1052523 0.12644911 3.1326964 -7.113289 7.866421 8.666518 1.002889 1.2575006 -1.7411933 8.485816 6.3134813 -2.5092952 -0.5970195 0.82995635 2.127539 8.454102 -3.4886117 -3.386712 6.922624 -5.832607 -0.036422014 2.6142273 1.476743 -4.8900957 2.8854768 0.63814116 0.43276563 7.9924426 3.2623415 8.586515 -2.9903078 -8.275992 0.9304371 -3.9832983 -0.6756902 2.079259 -1.2086675 10.83944 4.3690515 -5.841455 -0.18322313 3.8916287 5.8060875 3.1771011 0.7620877 -1.4598914 -0.35291016 5.9920654 6.707803 -1.8140534 -1.2121654 -4.2901998 0.22767073 -4.6319914 0.43033826 -0.09739426 -1.7697053 -0.119579986 -2.4467878 1.5162516 0.01028344 3.6147666 2.3137796 1.927276 2.1652193 1.0235577 2.196318 1.3601878 0.87990487 1.3715656 0.7636786 -0.19821703 -0.89269483 2.1584942 5.8079376 1.1591191 0.06486614 0.21757805 0.4858138 0.48231402 2.4222324 1.1044111 -0.8787509 -2.3193104 -0.9418112 -1.9058436 3.924241 -0.86129105 0.1887185 1.569197 -1.8171053 -0.2784 0.6432986 -1.3215864 4.247718 -2.0318124 -3.5808935 -3.743158 1.7712538 1.0123385 2.191486 -0.21005954 0.8441361 0.06770784 0.5996418 -1.272076 0.56371886 2.9941971 -0.5099354 -5.7203407 -2.93175 -1.373809 0.23919846 -1.191894 -1.2692032 3.3679795 0.84515905 1.378156 -2.4745708 -1.4800528 -1.8764261 2.2562046 1.7471863 -2.6976259 3.705555 2.0270567 3.231777 0.8472913 -5.293457 -1.928352 2.1686916 -2.9320328 -1.9784626 -0.10279684 -0.63443863 0.25553405 -0.36475992 2.828096 2.632009 5.066605 -0.9296852 0.42401218 -0.9111202 1.0102541 1.0787402 5.383151 4.9206944 -1.326773 -2.265772 3.0070443 3.2415273 -1.7182615 -0.31978422 2.2119086 0.9755876 3.7000942 -3.797896 -2.3999622 -1.4098349 5.2589417 1.792593 2.988812 -3.7928977 7.5036173 -1.7313656 0.3989054 -7.719098 -1.1257399 -1.4640995 3.3139813 1.7892581	4-acetamido-4,6-dideoxy-D-galactose is an amino sugar that is 4,6-dideoxy-D-galactose substituted at position 4 by an acetamido group. It is an amino sugar and a dideoxyhexose derivative. It derives from a D-galactopyranose.
5283112	1.8678945 9.552981 -2.0213554 -2.9707313 -2.7622802 -6.6990643 -7.092371 1.2084148 -7.6444674 8.529537 8.095741 -6.0353527 2.132427 6.0988765 3.7133126 -2.535555 5.655317 3.9466288 -13.045046 4.5283127 -3.5132067 -6.136701 -1.4409852 -6.6192217 -5.163145 6.024266 2.7174726 11.618062 -2.5668862 -6.9735126 -0.94472027 -5.5112586 -2.279235 6.466918 11.82676 6.1837363 -0.60472536 7.075133 -2.082588 3.303361 0.28678757 -3.9308841 1.945314 -1.7525548 -7.6298823 0.20897518 0.3292443 1.0697325 -1.9298111 5.2808104 7.9197083 3.1696749 7.696461 4.3742375 2.2887015 -2.6373208 -1.6094095 0.023656487 0.06857133 -4.6458726 2.0185761 -7.845021 -1.3693149 8.735785 0.99721307 -0.97815084 3.4909866 2.4166026 3.615236 -8.179173 3.5486088 1.9276636 -5.3004055 0.36059347 0.6090956 0.6732354 -4.13467 7.9715924 3.2547667 2.3062336 -2.8653502 -0.7520327 3.5036426 7.6215286 2.3136978 -2.5986817 -0.7145378 -1.616311 9.054513 -7.6089134 2.4759998 2.1615462 7.143758 -2.0741355 -2.3042965 2.089863 -1.9155169 0.95777696 -1.2497125 -0.4648618 2.2970474 -2.0366297 -6.7208467 -2.5265496 -0.95893556 3.8536325 -2.0568438 0.1934484 1.9133155 6.1120825 -6.050515 -2.112236 -9.819374 -4.311563 0.68615377 0.68240035 -4.7010694 5.700357 4.8174047 7.129976 9.292699 0.32741678 -0.24098375 0.4471686 8.777034 -15.0354185 9.847589 10.648577 -6.246094 7.9779673 9.612977 -3.2327778 -4.730628 1.1855974 8.356064 -2.1056786 3.4626744 1.5712765 9.4077635 4.5137653 -0.8259603 -0.40290776 1.5752033 6.405693 8.360766 -10.413242 -2.9868321 6.1426625 -6.973612 -1.1561404 0.36968058 -4.1534157 -12.2089815 2.458397 -2.3147771 -0.15151294 2.6392915 7.095091 10.84603 -4.4565263 -9.566288 5.9048567 -1.34866 -5.1943517 6.542144 -0.5963199 5.2385464 7.63243 -5.198945 2.9605603 -0.9822559 7.87133 1.0085875 2.0465803 -0.19200651 0.38432977 8.923498 3.680016 -4.0905056 -2.0455997 1.4370054 2.6099544 -7.9315333 -0.8943071 6.619876 0.9387129 -6.0606174 -0.7732606 4.1299663 5.7503586 3.4820428 8.283912 1.4533342 -2.0676804 1.9466263 5.121593 7.553325 3.4266753 4.3678827 2.383002 0.28985846 -1.5344744 1.6003065 1.3464923 3.1760364 -2.4992921 1.3773656 -6.560767 3.5298734 -2.2249339 -0.1753554 4.255239 6.6882834 -8.180882 4.454359 -2.2068698 -0.91989744 -5.2155743 3.4161146 -5.10387 -1.1566027 3.6960719 -4.5214105 4.396681 -12.263462 1.4140823 -6.506925 0.3200084 -4.0483575 3.4373112 5.1290903 2.1939285 1.0628796 -4.8556137 1.8501158 -1.1819526 8.206132 -3.293034 -7.03049 -8.236112 -3.7854786 -2.4251492 -0.4899301 -2.710815 0.9274869 1.5757736 -2.6522462 -0.98233837 -5.3761325 5.2437124 8.912613 2.7058594 -2.6584525 3.9087358 3.9306922 -3.8525434 10.3676815 -2.0908997 -7.7744923 -4.142532 2.6524556 -4.6817093 -5.413016 -2.947617 -0.7486106 1.9456621 7.395438 -4.3110924 6.0917077 -1.9558263 -3.6780922 -1.1896212 -1.3205044 1.248181 1.5382497 8.751653 -0.22783214 1.1688764 5.5629215 -5.177423 -7.6668644 4.5762095 -0.66920286 3.691033 6.6708283 3.7282002 -1.973026 -1.6001048 7.262854 6.248338 1.8535498 -0.056586444 6.849043 -2.1748662 1.5889676 -2.864631 4.2180457 0.2218806 1.215294 2.8218923	Prostaglandin A3 is a member of the class of prostaglandins A that is prosta-5,10,13,17-tetraen-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S,17Z-stereoisomer). It has a role as a mammalian metabolite. It is a prostaglandins A and a secondary allylic alcohol. It is a conjugate acid of a prostaglandin A3(1-).
23421195	2.3267257 6.352235 3.6194124 -1.8119475 -0.9213557 -8.952181 -0.11085457 2.016199 4.7523518 3.383195 3.6377223 -2.82967 -3.5684524 3.3985896 1.1636286 -2.5898497 2.9150372 -1.5976456 -11.083679 4.2865653 -3.777916 -8.637488 -6.715188 -1.1004734 -6.3329325 2.18286 0.27573746 3.7308586 -1.3592777 -3.7554495 -0.5570467 -1.9148866 1.2232503 3.5736284 7.81474 0.75558627 -1.2011844 5.713876 -1.3903388 -0.24287763 -5.934174 2.090471 0.56615835 -2.0824656 -2.6310558 1.8162942 1.0649235 1.6308492 -1.8531909 3.7846048 4.831898 -2.688308 4.162302 0.89419645 5.5454407 1.2756652 -2.8761244 2.9767113 -3.825396 -2.079973 3.8798177 -3.8651836 0.79912436 5.570719 -0.45939848 -0.5869402 1.8948565 1.5734868 1.1323647 -3.5205314 -0.8064306 2.6009753 -5.0439067 1.9113481 1.7410898 -0.7756106 -5.325058 5.0475345 -0.33594465 1.0640724 -1.5807217 -3.7163713 -1.984996 -0.18126793 -0.3112291 -1.1797751 6.263847 2.3504443 5.110427 -1.0376588 0.31974104 -0.05453431 0.0884269 -0.69029975 -2.258526 1.5687962 5.9779496 1.5508544 0.8420508 -0.42241824 4.9060717 0.75886226 -6.1199975 -0.45054108 1.5757159 0.57263756 1.1128973 -0.7460319 2.352189 3.9222517 -4.2516756 1.2786196 2.3514047 -0.96915627 9.463894 -1.7375664 -2.099195 -1.9546155 4.052527 3.391463 5.1236897 0.6767936 -9.543814 -0.09658092 2.5035508 -8.470989 5.9098845 5.1675687 -2.3290439 5.235016 0.2084363 1.8810397 -5.5973363 5.4338737 10.472011 2.2330542 6.081519 -0.5948321 8.284496 4.738435 -1.3950053 0.36001205 0.14743164 1.9690605 8.238463 -5.3733854 -3.2775352 8.105263 -4.622179 0.9890574 3.9745638 2.5967283 -6.9843235 -0.37824163 0.1572017 4.2550015 7.477023 6.070791 7.1540494 -1.8598686 -5.3372226 1.1382279 -4.933221 -2.239598 1.3158115 -2.2409613 11.98337 2.0346844 -6.856699 -0.05648299 4.502629 6.033255 3.6984804 -2.9119642 -2.6599357 -0.45968536 6.773743 4.410322 2.0042846 -0.4696858 -5.320421 0.514231 -5.76508 -0.39079314 0.919906 -0.8809936 1.8827488 -1.8041065 1.4809363 -0.81311643 3.1528406 5.1489778 0.85385746 1.615159 -0.3008237 2.462192 3.8868442 -0.5203396 -1.6016897 0.6300942 -2.399335 -1.2678778 3.722046 7.013478 3.6227362 0.53440046 0.66904604 0.9842394 3.2422998 5.8104796 0.93347013 -1.4630849 -3.9616213 -3.2682087 -2.2410839 1.0145772 -0.35033718 2.4501648 5.5185647 -0.25415337 -1.878784 -3.0111392 -0.89680904 4.440688 -2.2318566 -5.6176085 -3.0906 0.9047917 1.3724089 0.6213251 0.079703845 1.649283 1.0329818 2.0913541 -1.5067861 -1.843087 5.2530937 -1.0265595 -4.6472874 -3.240792 0.09749827 -0.5870699 -2.2762706 -1.2004805 5.411577 -0.18764023 -1.4217411 -0.99514157 0.3648644 -1.2409643 1.8082696 0.4852911 -1.9434665 2.1097329 2.4137735 3.1552641 -0.9158707 -5.3785186 -2.2109926 1.5890905 -3.0199232 -1.6371328 1.9504933 -0.06391229 2.7846148 -2.755556 1.9917197 -0.07009964 2.0578337 -2.4199183 1.4683825 1.6566193 1.169569 -0.9401061 7.325288 6.9680123 0.87060905 -4.038327 1.1400816 2.9861379 1.5506605 -3.835307 -3.0797396 0.017637208 3.5279093 -5.3238316 -2.7182484 -2.2585595 4.511882 2.4349644 3.6307929 -2.7412276 8.399721 -1.0068038 0.7155062 -6.0839624 -1.8893378 0.35152054 5.3873115 3.862176	D-fructofuranose 6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-fructofuranose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It derives from a D-fructofuranose. It is a conjugate base of a D-fructofuranose 6-phosphate.
5496653	0.5894985 8.670142 0.6695838 -5.3563423 1.0900354 -10.052073 -2.4845805 5.8730006 -2.159191 2.502206 7.911476 -7.4877663 1.7946682 1.4908619 0.2927034 -3.0615616 -1.1657819 0.41360447 -9.447529 6.2357597 -8.508181 -6.8180676 -3.136519 -8.101188 -4.3877554 0.9378223 0.93147755 5.715394 -4.304884 -5.7309794 -2.0113838 -2.9960957 2.7388754 4.9450393 2.5229845 6.0672793 0.34036326 6.6441045 0.31738392 5.1854367 -3.8617716 0.011410131 -1.1229867 -2.1568933 -6.383594 0.2899869 5.633071 -1.3282198 -3.8761322 2.2134268 9.247569 0.49036697 2.7713325 4.795168 4.184814 -2.7413416 0.79317343 -1.9179069 -4.905019 -1.1242812 0.13596025 -2.5519838 3.236723 3.8127313 -1.7379513 4.5430846 3.04945 1.904726 1.7606237 1.4141154 0.666229 2.2286353 -4.4761224 3.1390214 -3.2708356 -3.1439734 -5.471098 3.0108798 4.8246746 4.0942464 -2.8285933 -6.876832 -2.3621953 1.0618541 1.133546 -4.8239484 0.21832448 3.4939258 6.920601 0.26051953 -1.0495993 -1.6324499 0.68639445 4.0838947 -1.2252816 1.6592268 5.0228877 -3.3596225 -3.0910952 1.2299626 0.6521389 2.4572177 -5.3532987 -2.9123387 -2.4784796 -1.5606899 -0.9923657 -4.7356796 2.6007793 5.2986836 -7.3026395 -4.1674647 -4.6206517 0.8140295 2.4623034 -1.9125293 -0.4314597 1.3936375 1.5059638 5.222347 4.5106077 -0.11512928 -8.2395115 -4.817319 6.2813416 -6.8043594 9.128219 8.879228 -0.5951555 3.0206032 5.062795 -1.3454149 -6.9611664 4.9741225 4.949223 1.685905 0.849868 -4.5379267 9.802688 1.8498592 0.693272 0.010887153 -0.08799504 5.868485 12.035641 -9.150972 -1.3025432 8.3958435 -5.0570474 1.5948308 6.5350447 -2.7982583 -8.868039 -0.5123313 -0.28649214 2.1913838 6.868102 4.1180854 5.332551 -3.2204714 -6.850472 0.62026167 -6.588725 -3.1148748 3.6373966 -5.3633614 11.446991 5.7008142 -7.8248577 -2.722281 2.4629664 4.0256495 5.182525 -2.1820068 2.2393696 -3.9114366 12.992386 4.8343563 -7.050918 -3.9912639 4.7952514 -0.9212465 -6.9264755 0.50884616 4.692555 3.451629 -5.0625534 1.9550881 0.7156726 1.6558626 8.057571 5.8739963 0.9386341 -4.762756 -6.681076 -0.64436483 3.9464433 1.657288 -1.2579497 -1.5932895 -6.971827 -6.433276 4.5655026 5.8757424 0.9517531 -0.5688239 2.5454404 0.91230583 5.779275 6.428409 -2.0732663 2.9182577 -0.013647005 1.1995689 2.8089497 0.6084924 -5.731732 0.9376148 4.4835567 -1.4577127 -0.22270036 -2.0248497 -6.629782 0.5888126 -7.5276594 -0.7394486 4.5339117 -0.4719165 -2.0585687 -1.2552713 1.1363249 7.731898 -3.282756 -2.315147 0.16995947 0.97859323 0.56271356 0.73306036 -0.61520255 0.91291595 2.5751443 -2.3310003 -1.4723574 -0.5667878 2.836764 -3.7201047 2.4773407 -1.0190413 -4.869684 3.4906378 3.2638996 5.0237756 4.020252 -0.9022143 -5.060313 -1.6653887 5.131075 -6.3953695 0.54336524 -4.1479297 1.291085 -4.967866 -1.8467064 1.2726372 -0.70691067 -1.4958643 0.7440507 1.4042009 4.0742383 -0.58870363 0.7523144 1.175867 5.498205 4.974896 10.709765 -0.551055 2.7927563 -0.77809 0.9775307 -0.6844621 -5.715267 -5.0784054 -4.6104155 3.1881378 6.327122 -2.2264893 3.1654875 -1.390445 3.7334175 -0.6244618 8.721566 -0.20986986 6.012233 -4.7590184 3.058475 -4.0031767 -0.8993665 0.39552397 4.8422194 4.0648975	N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine is an N-[4-(4-nitrophenylphospho)butanoyl]alanine that has S at the chiral carbon. It has a role as an epitope. It is a N-[4-(4-nitrophenylphospho)butanoyl]alanine and a N-acyl-L-alanine. It is an enantiomer of a N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine.
92733	-1.3972348 3.2155967 -0.602528 -1.9727153 -0.9413472 -4.4186635 -3.6066113 0.901457 -3.3028889 1.6230948 2.9871123 -2.2987204 0.39277488 1.3220099 1.322589 -1.1267762 -0.033378605 -0.34004217 -4.5228333 1.9723294 -2.4697795 -1.4672127 -0.23311418 -3.0384023 -0.56060004 -0.7473065 0.15080422 3.310061 -0.79390025 -3.139853 -0.9048213 -1.9344449 0.5079341 0.9939427 0.09901263 2.7889287 1.3989704 1.1614141 -0.61994064 1.5036879 -1.8955406 2.1255713 1.2344252 -1.3438432 -2.2779572 -0.93251777 2.9276154 -0.7825138 -1.1370645 1.8109812 4.0233064 0.5771573 0.7365183 0.7076684 -0.6538313 -0.5542041 -0.29823363 -1.5844572 -1.9175258 -0.3001463 -0.5713626 -0.52608 1.2821783 2.026761 -1.3713099 2.131564 0.06518191 -0.8783584 -0.70686674 1.4207642 0.030404985 3.651943 -2.3010397 0.67058176 -1.3287836 -0.36602363 -2.315175 1.9626148 1.527266 3.373534 -0.0012451708 -1.5809011 0.61797404 0.5043446 -0.6556928 -2.2977767 1.9359987 -1.3049614 3.7611685 0.61347634 -0.77598906 -3.774024 -0.36361265 2.1710923 0.16372617 1.511595 -0.12064542 -0.048177235 -3.9863086 -0.9560562 -0.14818154 -1.0001621 -2.2438338 -2.6299644 1.1769931 0.01350899 -1.3305099 -1.255362 0.50549453 0.3299438 -0.49386156 -3.7977638 -3.4085724 -0.8245312 2.5650187 -1.9962337 1.7095282 1.9534959 0.040270507 2.1810977 -0.38472512 0.16393353 -2.2135808 -0.45722365 3.182727 -3.1589534 2.1276677 3.911889 0.31472147 -0.11349048 3.1226516 1.10742 -4.530197 1.49956 2.5047884 0.5984178 -2.3694932 -2.6664433 1.8874817 1.1610166 -1.775707 -0.03014177 -0.31097072 2.6033766 6.0973907 -4.98018 0.020877056 0.4127604 -2.4120264 1.1784523 3.5548906 -3.02276 -6.310505 1.587325 0.6957218 -0.0029173968 1.8283712 0.26753187 1.2800312 -4.013725 -1.5659065 -0.14638971 -1.1901872 -2.3677187 1.3565037 -0.82962507 5.610802 1.8528816 -1.9336548 -1.4143162 -0.75162953 0.6686806 2.8126621 0.47477776 0.9798869 -2.2339025 3.95412 1.687429 -3.993049 -2.5898147 3.4369204 -0.3401121 -3.7502959 0.43278158 1.8845632 1.1439847 -4.063558 1.6865106 -0.6286961 0.27433437 3.478923 0.21668054 0.36396948 -2.4159093 -1.9879737 -0.7700871 3.1051025 1.0010794 -0.4891861 -0.1645467 -0.2684235 -3.473505 1.3364904 2.1355157 1.0069115 -0.26830855 0.98307806 -0.6349405 3.3934042 1.694557 1.1374383 2.1361053 0.17425065 0.8843055 1.9755346 1.1623294 -2.5919788 1.543144 0.6848505 -1.5171814 1.2505723 -1.7226659 -2.5078955 -1.1289147 -4.836287 0.9713492 2.1995473 0.76588607 -1.3100802 0.5985671 1.5668278 4.634965 -0.00016324967 -0.9548668 0.039729983 -0.37155068 -1.7780182 -0.298784 -0.8029617 -1.3542708 0.0064598992 -0.9155148 -0.68333805 -0.4387656 0.3572107 -1.3843505 0.025048062 0.0094078425 -3.2316575 1.5483129 1.307767 3.537795 1.3613282 0.031612173 -2.1682706 -0.096580334 1.9087876 -1.3560889 0.53528917 -1.5770683 -0.81273 -1.6770318 -2.4435558 0.58402854 -2.3769963 -0.095052786 -0.60561454 0.93428886 1.5319326 0.5970354 1.0580457 -1.474075 -0.05143842 3.5187256 5.056757 -1.45742 0.6160627 1.8366746 -0.22312959 -0.05829522 -3.9345229 -2.3978748 -2.2062483 3.2844036 2.4406002 -1.0794264 1.9688681 0.570492 2.5572495 -0.04010717 2.453196 0.5421744 3.207641 -2.678987 -0.030818656 -3.492413 -0.19041097 0.358788 1.1678618 1.9876385	1-hydroxy-1-phenylpropan-2-one is a secondary alpha-hydroxy ketone that is benzene which is substituted by a 1-hydroxy-2-oxopropyl group at position 1. It is a secondary alpha-hydroxy ketone, a member of benzenes and a methyl ketone.
56927837	-3.140981 13.141052 3.1870062 -5.837677 1.6863279 -27.679958 -1.9696593 6.202877 8.91021 6.737694 5.9100947 -14.495146 -7.9306173 9.116244 3.002846 -6.2879224 5.8781395 -4.4346166 -37.312214 13.938392 -12.667883 -21.187532 -14.26022 -16.69641 -11.64428 7.469457 4.5545764 15.569289 -3.694607 -14.427509 3.6073978 -7.7846923 4.279399 15.467772 25.784174 6.7412767 -6.3428683 20.300417 0.40224385 5.1263695 -12.298796 -0.73263377 -1.4114704 -1.3610462 -13.648172 -1.0927085 -1.5989062 10.470575 -2.7385728 26.794497 16.901455 -0.046098113 14.13865 8.183505 17.79796 -6.96033 -3.387571 8.124451 -3.7280512 -4.8930917 3.4014802 -14.046478 4.3611774 14.835437 -4.747459 2.0790594 5.997742 5.7447047 2.9505765 -11.070624 3.2076526 4.6301894 -16.933784 7.68671 -3.365135 -6.516513 -21.57789 19.13053 3.630831 7.251837 -17.527973 -12.906576 -3.5985312 11.770546 7.2035336 -5.820796 12.989346 5.2989745 19.736086 -10.77052 -0.09887214 2.4399183 5.198518 5.221472 -3.5373032 -3.5507982 9.667931 2.0067234 1.2574675 1.6351424 12.267897 2.519931 -22.845186 -2.1083298 7.469048 7.4985743 0.4130895 2.034616 3.4426658 15.395948 -13.750782 5.927622 -4.676522 -4.605417 19.669327 -11.264127 -5.1276116 9.8777275 18.036316 18.096449 19.340292 3.9452884 -20.100163 -6.619536 14.426541 -32.702496 27.359112 19.891298 -12.25928 17.248837 10.825322 0.01580913 -22.053074 23.269367 33.549713 0.77853566 9.601351 -2.1544135 29.792097 19.174114 -9.533897 -1.9102092 6.7270103 11.3783245 35.47153 -20.038633 -12.46458 28.899624 -20.637598 0.6947458 12.412326 4.024229 -22.649166 7.047134 -2.4622743 6.663614 26.27858 18.327297 31.63882 -9.427481 -27.494232 2.6495364 -18.82447 -8.523349 13.24013 -5.7458196 38.110676 16.979687 -16.660038 2.6111453 9.576206 17.409796 10.859307 -3.3665318 -3.6141334 -0.680258 26.793316 17.852081 -11.750385 -7.7029696 -8.727176 1.2974123 -15.599892 1.3874706 9.571631 -3.3596036 -1.1413583 -8.036835 7.9570923 4.315591 13.803038 13.849498 2.2250845 4.9396095 -1.0551244 12.040582 6.103879 4.2872987 5.4684944 3.2607608 -3.768947 -5.730775 9.454415 17.889206 8.0428915 -4.6853766 1.3634424 -4.509604 3.0100255 7.510773 2.153627 -0.9187902 -2.0986552 -6.806445 -2.1224968 9.028421 -6.899456 -0.53554344 9.180003 -9.522842 -3.817369 -0.60780716 -8.71476 12.767579 -20.557972 -8.988219 -14.48471 1.275796 -1.3069514 8.661999 -0.30208808 5.3943534 -0.6698472 -0.1519046 -3.328663 -0.68703395 19.753067 -0.08706507 -17.696505 -8.5628 -3.0554643 -8.18893 -2.8947935 -5.729106 12.659977 5.018453 5.352404 -9.677762 -8.3246565 3.8420835 13.603795 6.485299 -6.242991 9.607518 5.8160257 8.542448 6.5226383 -23.126686 -12.518221 -0.32774398 -5.474623 -10.72249 -1.1012168 -2.8448067 2.6505837 -3.8987334 9.763914 1.830451 17.35843 -4.656094 -0.7619907 -3.9153068 1.5986768 4.821749 17.7224 23.775486 -2.8806705 -8.577923 12.67498 3.6046197 -7.4215994 -4.0050163 -0.38254327 1.0247556 18.000845 -6.9416165 -8.004824 -5.8061953 19.74136 8.832042 10.955922 -6.6048517 27.876015 -5.5596576 5.9021163 -22.668419 0.8644524 -5.716636 11.247816 9.583039	Tunicamycin C2 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a hexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
439905	0.839608 6.0130653 0.4235766 1.4450134 0.58224446 -8.99954 1.1804178 1.8810003 4.2552767 2.4471235 1.2257782 -3.5407991 -2.9834635 3.3342292 1.4007349 -1.2029788 2.1019366 -1.8261025 -11.345828 6.1406875 -3.623037 -6.5827556 -5.9836626 -1.7744693 -5.6421742 2.0141602 -0.6887484 2.735426 -0.017265536 -2.9161174 -0.2299878 0.6441322 2.4732203 4.391953 7.987509 0.19570053 -1.0343145 3.996102 0.53092444 -0.96113694 -5.581894 2.8707244 -1.0721253 -0.70385885 -3.9292471 0.7946418 1.2848097 1.0583067 -0.8805971 5.323531 3.9446268 -1.3136246 3.3273516 1.4159423 6.30928 -0.5320743 -1.937736 1.595956 -3.2248666 -2.7162235 1.8645481 -3.288443 2.1373742 4.867157 -2.4711554 0.56026375 1.0701932 1.8032486 0.5928291 -1.7559938 0.4439958 3.5901117 -5.6247816 2.2653837 1.2884598 -1.0185288 -6.1432285 5.19051 -0.6567751 1.4966494 -2.2503657 -3.3318577 -2.0203276 0.9488782 0.18483894 -0.750469 5.2249923 0.7879449 3.9246006 -1.9883269 -1.3087391 -0.84566045 0.8037436 0.5487389 -1.4173563 -0.7615033 5.785698 -0.33475226 1.5865885 -1.338984 5.0030527 1.4754817 -5.9469314 -0.34136158 2.2514257 -0.15831922 1.7761965 0.4368736 1.9822938 2.8925126 -3.430722 0.9979826 0.717033 -0.37332332 6.2472258 -3.119428 -1.3013083 0.1376074 4.269222 3.1599407 3.7944949 0.62835884 -8.632912 -0.018301893 1.7929355 -6.834986 7.1893787 4.334352 -4.051483 4.15559 2.0344222 1.7954652 -5.2163877 6.1588693 10.3526125 0.61518085 4.8680954 -0.6098143 6.324166 4.878709 -0.92885333 0.38917682 0.6918676 2.2216241 9.35401 -3.3310623 -3.6918914 8.523082 -5.8609962 2.044762 5.7121377 1.2104043 -5.8473053 0.5931683 -1.368519 4.10959 8.142565 5.2907624 7.0818067 -2.8627431 -5.804137 0.13367894 -5.6162305 0.062526435 1.8853667 -2.8462875 12.316138 2.4728854 -4.083792 -0.80158335 3.5336676 4.6912274 4.551809 -1.7282233 -1.2174174 0.30242082 6.2161264 3.5260112 1.3059362 0.6446374 -4.0780296 0.35364035 -3.8832412 -1.1184576 2.3962948 -0.4382355 2.9656842 -4.2600865 1.0967778 -1.4716583 3.0958915 3.4370975 1.8712016 0.79890275 -0.24271594 4.4419465 1.5371574 -0.3343991 -1.4937613 0.009859636 -2.0833619 -2.2733107 4.2150846 4.5450687 3.4376128 0.8259785 -1.0753496 -0.05942914 0.9129865 4.5649633 1.7588356 0.05623678 -2.9416218 -0.80662465 -1.3403522 3.1014714 -0.956802 2.4682436 4.177056 -1.6927944 -2.1778874 -2.7495437 0.06640485 4.189666 -2.07647 -5.0219765 -4.9539857 -0.3863798 1.1732876 0.61935085 0.41095662 2.3956745 0.4922038 2.2000062 -1.8548157 0.014268771 5.389214 -0.8200978 -3.6398995 -2.4260933 -1.4600512 -1.4186959 -1.1653608 0.08836402 3.9392455 -0.035606094 -0.6173593 -3.218143 0.026947573 -1.3424757 1.836437 1.1090679 -1.3190082 2.4729912 2.4569335 4.7041087 -0.8072894 -7.3599744 -2.6261306 1.1509607 -3.3132162 -1.6120979 0.295939 -0.10810402 2.2509646 -2.506175 4.2087526 0.72077334 2.7134411 -0.838469 -0.34029388 1.9939096 2.07793 -3.4456744 6.4745183 5.9012904 -0.39353147 -5.3561034 1.8639394 1.8770603 2.708251 -3.4313009 -1.298224 -0.23827644 2.996147 -5.5522213 -1.1541704 -1.6938316 3.6266136 0.17819025 1.8037744 -4.4097414 5.455654 -1.1616858 1.8301861 -4.5732565 -1.8426712 0.53311586 2.7529309 2.8829715	5-phospho-beta-D-ribosylamine is the beta-anomer of 5-phospho-D-ribosylamine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-phospho-beta-D-ribosylaminium(1-).
11060498	-3.9191575 9.163292 -12.0724745 1.4807523 -6.804701 -3.7834144 -3.1264336 -2.576749 -0.61881423 2.3564 -2.881467 -10.611265 -1.5219108 12.297035 -1.863032 -2.4672859 0.5330811 0.10627468 -12.832407 5.2597065 -9.011528 -6.487327 -5.779821 -5.6495633 -11.09916 3.4846938 -3.135741 8.418515 -2.1728745 -5.3871703 2.6975532 -1.2677653 2.1512346 12.016108 14.164727 2.9229238 -4.1090183 -3.2709744 -7.0848827 -2.1485887 2.1758602 2.618362 -4.372221 -3.5577557 -7.50544 -9.962174 6.7789545 1.0298283 3.013431 6.500864 7.0924435 -2.24991 7.265826 6.115339 2.7533689 2.0944805 1.8616003 -1.2606746 -3.616568 -2.2170537 -1.2360321 -6.413102 2.1250944 12.127635 -7.0749884 -0.6677416 8.994943 12.25168 -1.1567125 -2.2036562 -3.182125 10.933256 -14.724688 -9.590472 1.252685 -6.389854 -13.146212 15.11539 10.413625 12.125558 0.35009623 -2.924725 4.2346096 11.22576 1.3723202 -1.8683178 5.3943305 -1.7830627 16.123686 -9.648994 -7.3430495 -7.980007 -1.7675853 1.3064435 -7.9863615 10.434722 1.3923384 4.0130463 -0.6419214 -0.4810297 2.3941662 -13.945866 -11.08112 -2.091762 14.183827 -0.16220506 -1.1413227 -1.6003072 -3.996791 9.423367 -4.938703 -7.5988436 -12.855238 -4.9023423 10.546547 -3.6067085 4.1689067 0.8956579 6.3599143 10.9614725 4.809958 -2.850709 -10.601921 -0.056296557 10.416084 -15.325983 21.745396 6.050529 -2.1321888 10.133791 11.129904 -6.59588 -13.412066 5.379485 18.35828 -0.012923926 5.414517 2.6757355 9.451038 9.085302 -6.4726534 -3.601634 -5.645197 8.715015 9.263814 -4.4924817 -4.7912087 8.074846 -12.261337 -2.2710943 1.1255476 -4.036637 -23.318281 6.511122 0.24346827 -9.527868 11.310835 4.636642 4.097458 -14.834072 -1.634603 1.9671259 -13.175109 -3.0597086 1.633601 -3.8917868 15.903119 8.943803 -0.19801658 -7.3138337 -4.625974 5.7210875 7.964616 -1.3691146 -3.6585977 -8.843782 3.3864713 10.973201 -2.810559 2.4125745 -1.461422 0.4899128 -4.0123405 -7.4964128 7.6877656 -5.982188 -2.5148418 8.903718 7.14128 -0.63305074 11.617549 6.8523335 2.4707992 -4.089445 -0.21258901 -2.0742493 4.3513474 0.6596477 2.047267 0.48922515 3.2443485 -6.905741 5.6355205 12.668208 0.25732952 4.0643916 0.6388973 -8.90978 3.063124 0.34774953 7.472369 3.202237 3.996844 2.2399693 6.548874 9.725938 4.654031 2.838829 -5.012306 -1.0169511 5.114315 -20.941393 -3.5679576 -2.643929 -13.881485 -5.3065777 2.494961 -5.913922 -1.8658185 -0.87640226 1.9890416 6.243574 5.981492 -4.5487747 5.6298227 -2.3179839 4.254024 1.8988888 4.6640806 -3.197715 -1.0294678 -8.682276 -2.7382054 1.5207225 0.6769242 -3.927822 2.678043 -1.3312007 -1.9170905 -4.2994447 12.092787 4.6808653 -1.347604 6.8914614 -3.1570852 5.7577014 7.5109024 -5.232662 -1.4363592 -2.668933 -5.0076547 -3.2548094 -14.53377 5.485918 -7.076933 2.5363615 0.50538874 2.5310466 5.1588883 7.4234247 -1.0718048 -5.3887725 -2.2785404 4.918493 10.537872 -6.652841 8.041978 4.6137133 -3.432213 -7.472791 -13.324473 -3.3800309 -2.4797266 11.538553 8.4236965 -7.3032684 -8.432896 1.4487941 10.647084 -1.5119573 1.1449343 -5.7311807 13.93154 -9.4678755 -1.5235451 -13.996398 1.2198148 -1.1118681 -5.0920944 2.2796402	Bistratamide F is a homodetic cyclic peptide that consists of L-threonine and L-valine and L-serine as the amino acid residues cyclised via amide bonds. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
10427384	-0.2346949 3.5999284 -4.344977 -4.6121345 -5.400011 -5.9124994 -5.4231744 2.462355 -1.8592343 5.989224 6.3414464 -5.7179594 2.7874293 7.3528905 5.80931 -3.256951 5.967234 -1.3309003 -11.051949 -0.94936585 -0.5883422 -6.0805855 -3.4434962 -7.8241634 -2.520509 -2.4373 2.0721867 13.493682 -3.0058608 -4.010211 0.6165305 -1.5526901 3.7433972 2.767633 6.2138705 4.472049 2.0084941 3.0638149 1.2433368 -2.20659 2.4730668 1.8129499 0.6211442 -7.554222 -1.375618 -1.5022639 3.929133 -2.4519632 0.33692396 6.578886 7.377154 -3.9758184 6.4642396 7.633696 4.0978093 0.8151183 -4.7383566 -3.6419055 -1.978239 -4.7637434 3.2475424 -4.368489 -0.56357133 7.632127 -5.1900797 2.4733534 3.2744565 -0.9010993 3.3716135 1.4681609 4.9913964 2.8024724 -7.440081 -0.3647136 -1.4339595 -1.2023067 -8.224804 5.536027 6.8626313 0.02453494 -3.244257 -1.1816064 -1.7679604 3.4483562 3.4546003 -2.5410078 -1.0572786 -5.0236063 6.5966573 -1.9211617 -1.2218102 -1.1652554 3.929237 1.5839549 0.028482303 0.22157119 3.8416164 -0.33827102 -1.4516642 -3.0900016 2.1982133 -6.3266196 -7.890786 -2.766859 0.41355324 3.4687796 -1.7275705 -2.360828 2.5223265 1.8523629 -1.4737521 0.00037599355 -6.419433 -3.0323026 1.9694759 -5.678138 -0.3645087 4.6120443 5.129071 10.510231 5.0972013 0.4512565 6.325099 1.0679054 5.1257505 -10.717505 9.059178 6.6684113 -3.6077294 6.641041 4.8759785 1.8169899 -11.817617 5.4586864 10.782519 1.7338636 -1.8424919 2.029885 12.370196 10.851882 -6.3425856 -2.1929133 -2.5994904 5.912374 6.228027 -16.493902 -2.6734405 1.2514058 -10.486774 2.6714725 -1.4952786 -2.9253159 -13.861765 5.7511144 3.7320905 -1.8478819 6.398725 5.847015 8.438526 -7.330519 -10.270465 1.2592908 -0.995295 -7.510509 2.882989 -2.282074 4.9689727 8.236099 -6.2787647 -1.1888107 1.3750925 7.2041006 3.169974 2.1358361 -3.4646866 -1.763207 7.210582 9.008315 -3.344005 -1.2750062 2.5337026 -0.29941106 -8.800839 -2.182454 5.988657 -0.027113594 -6.529561 0.78063697 0.670872 1.1472262 2.6756732 4.808313 3.660282 -0.23416512 -0.98581177 0.24659458 6.889145 -0.95737803 1.7860835 3.1596713 1.9530258 -3.10308 2.3304818 5.462121 -1.3676802 0.015600934 2.9297543 -5.9172664 3.40456 1.4414277 -4.2867756 4.701123 1.2409146 -6.495483 5.354055 1.5816103 2.7515714 -1.0723222 3.010757 -2.218508 1.7815508 2.7482677 -7.8317747 2.3005352 -7.651403 3.415791 -0.901636 0.78417706 0.42391416 0.32803708 3.303212 5.129327 -0.13674843 -4.7796364 2.0116758 1.3548167 -0.68304235 -2.117676 -4.3961916 -6.009878 -0.29904816 -1.0928669 -2.693135 -1.6087239 -2.446246 0.5981324 2.5415974 1.2559198 -4.738444 2.5976436 2.8672898 4.346992 2.3607104 1.5430833 -0.4474392 -2.523232 4.9333644 -4.7392864 -0.6055187 -4.541836 -2.9971278 -7.7474604 -5.5762887 0.4881869 -7.3558526 4.2156453 2.9549787 3.671641 3.4407833 1.370028 -1.8506291 -3.3506532 2.1563065 9.461673 3.7499924 -0.6628031 0.78650284 4.8520293 1.6283106 0.014413379 -13.485027 5.3105574 -5.281936 2.8929756 5.1151433 -5.1468296 -0.5375822 -0.021091685 9.233148 4.4907846 6.2219806 1.2259109 7.5098805 -0.1937401 -1.2099234 -8.173644 1.9734133 -0.27769205 2.680621 4.5627317	Myrsinoic acid F is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a carboxy group at position 5, a prenyl group at position 7 and a 6-methylhepta-2,5-dien-2-yl group at position 2. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of 1-benzofurans and a monocarboxylic acid.
82227	2.5992866 1.4787058 -1.3924474 -0.9320816 -1.6894991 -0.37901375 -2.9277658 1.1634443 1.3934835 3.5809357 2.3979616 -2.438156 -0.35579684 6.3416405 2.2242937 0.32001582 5.372762 -1.3833774 -3.6353168 2.061106 -1.2288445 -5.400622 -3.1544669 -0.17625459 -3.011481 1.0922844 0.4828424 5.967546 -0.30497396 -3.5830793 0.41727972 0.531924 -0.6607604 3.276886 3.9012802 -0.08134177 -0.4253168 1.5505396 -3.5063903 -1.0284225 -1.905029 2.2371104 6.674271 -1.1022093 -1.0647782 -1.761011 0.9427186 -0.5047045 0.41490024 2.5011585 2.8368196 -4.059462 3.1314673 -0.29057795 1.3876889 2.5863323 -0.19309084 1.6293759 -0.5340209 -0.39452174 3.2936034 -1.9204574 -1.8281277 5.397197 -2.209113 -2.102928 0.6959976 2.654615 0.36187637 -1.5429301 -1.9239985 1.3616427 -3.5229695 -0.7705598 1.2775291 -1.8436624 -0.9582909 3.2303383 2.0903304 2.0845203 -1.1055473 -0.0045179054 0.93349147 3.1065528 0.3714533 -2.023545 1.0326234 -2.98347 4.3762217 -1.9096903 0.8080627 0.50394845 -0.4824069 0.96638876 -0.5283262 1.9602234 0.8072253 1.5811317 -2.558845 -1.793144 -0.021156833 -4.760603 -2.12531 0.5285776 2.9916523 2.219639 -2.4757204 -4.1158113 -0.881433 2.4767854 -3.9769392 2.0234094 0.78393716 -0.5512407 2.0124037 -2.4857671 0.4430666 -1.1328703 2.4200935 3.2268367 1.9951199 1.0050237 -1.1320543 -0.56715703 3.5168242 -5.204984 4.041369 -0.11262466 -1.6840698 3.4004934 1.8530158 0.8358067 -3.0938985 1.0511209 3.2831526 1.6662748 1.1044667 1.1852415 2.558181 4.3942595 -1.8003408 0.1783951 -0.6674689 1.1917849 1.845669 -2.7656703 -2.503778 2.0865858 -3.2618732 0.047254708 -1.3788781 -1.7863054 -3.6731331 0.68581766 1.6315866 -1.4096794 2.0234227 2.2676892 2.1320539 -2.3927624 -2.3020039 0.5964557 -2.0305405 -1.5782592 -4.0262103 0.46659103 2.6231146 1.9193872 -3.3363996 -2.07539 1.2191477 2.1559808 0.08363493 1.027554 -0.73343515 -1.4038717 -0.81780547 3.1937053 0.52590764 1.4634906 -0.9378741 2.4039073 -2.072341 -0.9987931 1.4736443 -0.41960174 -3.31847 0.52174467 1.0496781 0.80310386 2.558887 1.98 0.4835426 -2.0245943 1.211342 -0.050069332 1.0613484 -0.94723344 0.5450726 1.8043607 1.4184083 -0.542608 2.22006 3.6594653 0.33713445 1.2560148 1.6591182 -1.252888 1.6585082 2.3153117 0.4133003 0.8762318 -2.8507981 -2.447297 0.3488478 0.9162512 0.663323 0.24063188 -0.7413661 -0.8032689 1.986742 -2.8020787 -1.7839497 -0.27548236 -0.02090168 -4.0368743 -0.7818392 0.35379615 1.1843213 1.7177839 0.70313793 1.1727045 1.8349105 -1.9755273 0.829982 1.3944386 1.7464479 -0.07218437 -0.115912095 -3.7914233 -1.9256097 0.12192228 -1.4265219 0.75856584 -2.3314152 -0.6686894 -0.07673723 2.0047507 -1.1479776 -2.8902342 -0.24523748 1.4195328 -0.8663939 -0.6652516 0.29034925 3.1711485 2.414726 -2.0389705 0.8916991 -0.34324437 -2.715743 0.9884823 -3.1600344 -0.3241571 -2.4941683 -1.7638615 1.4482923 -0.6219793 0.96860266 -0.54954875 0.57057655 -0.66881555 -0.8592049 3.3448656 1.6670692 -1.9996693 0.30593914 1.4431422 0.049420178 -1.9876515 -4.2665005 -0.7184702 0.3751676 0.53586173 -0.14626986 -2.9097679 -4.205677 0.8307868 3.0166826 1.7419688 1.2961825 -0.2605887 5.390535 1.7430282 -2.02441 -4.9397364 1.7360582 -0.5597136 -0.15006171 2.4895306	(+)-alpha-pinene is the (+)-enantiomer of alpha-pinene. It has a role as a plant metabolite and a human metabolite. It is an enantiomer of a (-)-alpha-pinene.
45479680	1.9277605 7.683679 -5.2086663 -19.315012 -8.792603 -6.690095 -7.138226 11.172584 -8.374375 18.040361 15.580851 -11.741025 14.733359 7.6222672 8.260281 -15.685373 10.479302 2.4727855 -28.001879 -12.69226 1.3466065 -12.203859 -10.403922 -20.703123 -9.788552 -2.1820066 6.3796043 35.865856 -11.518167 -14.360609 -4.011484 -0.029785775 6.326086 4.855843 21.963524 10.848114 -0.68776876 11.83412 0.70560765 -0.30155438 12.106112 -7.704403 -0.7901694 -16.74662 -19.64093 8.251596 0.5663776 3.9905648 -3.2900438 10.499963 16.583351 -8.132794 19.02415 20.128756 12.953105 -7.569503 -7.390153 -6.614955 -3.2997353 -15.8978615 11.533124 -14.949891 3.2413187 25.93229 -9.499703 8.947043 5.8304334 -8.403628 19.04298 -0.14495194 10.9462595 9.977081 -25.845806 5.9853497 -6.8812904 2.6434703 -14.71568 6.450319 9.165997 -10.829408 -13.6765785 0.33206987 -6.713423 9.4614935 3.4122353 0.3354265 4.4373994 -5.1899476 15.83499 -5.816586 -3.308386 8.162173 21.928474 2.6317282 -0.68465436 -0.96146405 14.21245 -0.13453546 9.465814 -3.2881467 8.250421 -0.47690603 -17.159065 -10.118342 -11.526368 9.899524 -1.4742401 -3.9851022 13.912983 11.275473 -8.861046 5.5911016 -24.904158 -3.7210128 -6.7262063 -9.311853 -10.622486 7.540983 12.704805 26.987844 20.97582 3.7536788 17.387218 9.734586 4.0203156 -33.959732 20.115374 20.994444 -4.319312 20.21324 14.00155 -4.724641 -20.927986 13.960773 21.579275 -5.8030157 -1.0006691 7.6382627 41.389877 20.401815 -15.741781 0.96479005 -3.1193492 16.087318 14.108191 -52.209446 -6.632115 8.969741 -32.137432 5.5123744 -11.530559 -1.1655731 -34.77151 14.76295 8.65899 -3.6314936 14.641346 28.220606 37.00988 -14.736261 -32.82933 8.973612 -7.205025 -20.527239 7.060772 -2.5142837 4.907754 22.794739 -16.332676 5.851727 10.132679 23.411104 -2.2818482 8.484072 -13.780445 -7.877769 27.527317 19.524431 -12.489406 -13.43509 0.32915416 0.5544868 -17.272594 -2.061351 20.875824 7.47432 -9.879318 0.8913409 0.86128426 5.081703 1.5921291 29.829046 10.366267 -9.673076 2.902341 4.8808146 16.605392 1.8678867 4.0378814 10.371232 -3.7458968 1.0081578 12.443691 11.869693 -2.2526069 -5.474706 6.073392 -8.635704 7.0884886 2.6139715 -14.23691 8.93834 1.0752786 -21.502611 10.228851 -5.827176 6.1687694 -1.7306496 20.335491 -4.7697463 -1.8210624 21.233126 -16.219625 11.091754 -28.875427 13.31991 -9.331733 6.6063395 -1.5931123 6.2302823 3.0062113 5.7985272 -11.04807 -13.375387 7.286543 3.2572007 9.843643 -13.1604 -10.572571 -18.674232 -3.9020302 9.420799 0.5297867 -8.920918 -4.023228 8.504047 -1.2327595 -0.7585519 -7.648389 19.809599 7.422867 -2.2852294 1.1999134 3.024195 4.206726 -6.8972845 12.327934 -15.266662 -7.680328 -6.2821164 -4.542121 -24.422525 -10.217192 0.54252005 2.3692195 15.518957 10.431656 6.9103065 10.280792 -7.002871 -11.424771 -5.2363806 10.704835 5.9380655 1.2613136 18.521946 -2.282099 0.5200043 10.154859 -0.35522896 -22.925611 21.504469 -15.554948 -4.973366 14.674164 -4.1489983 -2.431368 -4.516846 24.162573 17.356932 19.092926 7.1533175 12.103259 6.105093 -0.9730747 -13.461537 4.4845815 11.128561 7.18119 5.648366	Trans,polycis-decaprenyl phosphate is a polyprenol phosphate having ten prenyl units in the chain (the 2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E-isomer) It is a conjugate acid of a trans,polycis-decaprenyl phosphate(2-).
51605	-0.45446151 6.567617 0.3132164 -5.622803 2.6502128 -6.29536 -6.603327 3.551141 -5.2724996 2.004337 6.609298 -4.4423795 2.3246467 3.2575612 3.0226743 -3.2930064 0.5718364 0.6450641 -9.0739155 4.5263295 -5.548574 -1.0342276 -0.6027623 -8.636578 -1.8632855 -0.7090056 0.04352625 7.2691016 -4.096175 -5.2238474 -0.6149342 -1.1365855 1.1035132 3.5547273 -0.38926575 4.5262084 2.285328 5.380375 -0.33501974 1.4365762 -4.460791 3.4698932 1.2955753 -4.7670145 -3.1484368 -4.995315 5.80837 -2.760612 -0.9364227 3.6038568 8.785316 1.8392984 3.0848944 2.3709779 -0.3132044 -2.4921558 -1.2085173 -4.4782057 -5.035471 -0.23801182 -1.1368252 -0.60738266 -1.1302722 3.1802225 0.6333841 2.603473 -0.17558344 -3.450777 0.28817296 4.3214345 -0.2533794 2.712247 -3.0911925 4.2501454 -3.220996 -0.2352069 -5.31512 5.871744 3.1449497 5.8715487 0.35357395 -3.7067008 0.4696526 0.03655708 -1.3093711 -2.4447198 0.98866034 -0.5641663 9.996979 -1.6732401 -1.9210135 -5.2843075 0.20366253 3.0718248 2.5144794 -0.13973925 1.7378737 -1.821058 -3.5695164 1.6619114 -1.7816802 -1.0506155 -4.3435493 -2.2308297 0.30964977 1.9673651 1.3717611 -6.8370695 0.39542553 5.4474154 -2.6884317 -5.361979 -6.6688476 -0.64974403 5.1017385 -2.5948045 2.7713778 2.314896 0.19498727 3.9987032 2.4874902 -1.5848303 -5.22155 -1.6153435 8.077325 -9.317649 5.9061995 6.146622 1.5740662 2.3373852 7.210999 -0.6960745 -6.2824616 4.3239756 5.562173 4.482233 -3.2777314 -3.3906758 2.3695352 3.2464373 -2.2146895 0.12743682 -0.8207464 3.7678032 11.266608 -9.271447 -0.6529767 2.8166625 -5.5775886 3.2764516 9.19423 -3.682556 -8.443667 2.4316163 -2.1048877 1.4542977 4.3804073 1.856562 4.8069067 -7.2629375 -4.579384 -1.84078 -5.258977 -2.9539607 6.871563 -3.2650137 10.923469 5.9528956 -5.998935 -2.3324342 1.3828285 0.16520008 5.182959 -0.70455736 3.4484613 -5.1772285 6.4127083 0.9733745 -8.609224 -3.139883 6.926432 1.1194439 -5.590532 -0.07537082 4.1139436 2.011138 -5.9990754 2.4839282 -2.424064 1.0708766 5.9812264 -0.8863967 -0.28590018 -2.3563313 -4.5848107 -3.154441 3.4721959 1.268142 -0.17208755 0.06583531 -2.137183 -8.8327265 1.8436385 4.294938 -0.10449904 -0.67049336 -0.72856313 0.35298353 4.790791 4.1266565 -3.3336437 4.1516557 2.568468 -0.02660133 5.05616 3.6376188 -5.0755954 2.837747 1.8375493 -1.8566842 3.6485505 -5.717442 -8.222824 -2.2553637 -9.690815 1.034976 5.428826 0.19950613 0.22417149 -1.5206796 1.665057 8.61475 -0.0038318262 -4.898178 -2.6459744 1.2635823 0.7339488 0.004058022 0.23027001 -0.35764873 2.3284926 -1.9167063 0.2725239 -1.0715362 -0.61334735 -3.1127367 3.9706755 -1.8591537 -4.5943255 4.1402802 1.5582724 5.2910028 5.783633 -2.6234682 -5.7390537 -0.42425036 3.2415755 -5.394691 0.6595704 -5.2547355 -1.1028914 -2.8435233 -5.846376 0.014047414 -3.2409737 -1.8973522 -2.9152722 2.546315 1.5844792 2.7960134 1.7415311 -2.7875721 3.274465 6.3828564 11.519628 -3.5687723 1.4607053 2.1593375 1.8357044 -0.43889302 -6.2529707 -8.522548 -6.802617 5.967385 5.2729387 -0.5678258 5.9238863 -2.789857 5.070755 -0.7097264 4.189156 2.8118641 7.843582 -1.626528 3.6926835 -4.9936852 0.64015967 1.3585861 0.9478397 5.5881743	Fenoxycarb is a carbamate ester that is the O-ethyl carbamate of 2-(4-phenoxyphenoxy)ethylamine. It has a role as a juvenile hormone mimic, an environmental contaminant, a xenobiotic and an insecticide. It is an aromatic ether and a carbamate ester. It derives from a 4-phenoxyphenol.
2781043	-0.936082 3.707215 0.7751809 -2.137803 -2.256271 -4.856501 -0.98888975 0.92317784 -0.5706412 0.56578994 2.2598364 -3.709114 -1.0020789 0.6337095 -0.42635277 0.24185413 -0.31448436 -0.87083125 -5.858214 2.6273248 -3.0204341 -3.5868857 -1.2445074 -3.0375547 -1.5809212 0.93042016 1.0808958 1.3940284 -1.0895615 -3.0622823 0.26882595 -2.1945112 -0.44701892 2.5088649 2.4221208 3.0450172 -1.3150017 2.7727578 -1.0241194 2.4787364 -2.2367167 0.050201032 -0.8231412 -0.96279216 -2.1423407 1.0222707 0.08120269 2.017353 -1.6456753 3.7349374 2.5476592 1.0301957 0.6980058 1.3741783 2.2040453 0.38925385 1.1473593 2.0249846 -0.415283 -1.4073021 -0.18107499 -3.0574577 2.5089593 3.2308366 -1.7898756 0.59149456 2.6366663 0.69716716 -0.8380576 0.7365612 1.0749619 2.8797798 -1.6980006 0.063039005 -1.7987539 -0.8756114 -2.0839434 1.1691962 0.31649435 1.6536727 -2.5383391 -2.2513971 -0.05684027 1.5751457 1.5676727 -2.720626 0.9735184 2.5125136 3.748365 0.27567506 -0.1171281 -1.9689851 -0.3360511 1.607932 0.9568404 2.5935879 0.19859122 0.41400218 -2.1214957 -0.037254095 2.144964 -0.13314988 -2.7104015 -2.8268073 0.29823607 -1.7416681 -2.8811965 3.0461967 -0.2844997 0.51412314 -0.9901819 -2.255953 -1.5367942 -0.79829395 1.5650388 -1.3212025 -1.4744978 2.1127558 1.415651 2.1961508 0.88559306 1.5324887 -3.439272 -0.77815497 0.33440107 -1.1142935 2.8776112 4.2321243 -1.9461876 0.39860177 1.7310649 1.8302981 -2.8109703 1.7748561 3.9797254 -0.3763533 -0.8741426 -0.10635549 6.2814865 -0.009860188 -2.0167348 -0.05209735 0.32028297 2.3898203 5.017075 -4.733265 -1.3062897 2.2097046 -0.82315135 1.0751116 0.6416282 -0.038197145 -4.095829 0.98678756 1.0850934 1.196196 3.7398865 2.4044595 3.397377 -0.84013087 -2.9820092 0.13241866 -0.62428194 -1.8376149 0.5712613 -0.8295599 5.501346 0.18236591 -1.0896013 1.6567743 0.057088077 2.9558105 1.8209385 -0.98007447 -1.7380972 0.6295977 5.599285 4.499205 -2.4451785 -3.5796754 -0.50143814 -1.7465537 -4.2056007 1.7598696 1.8136892 0.3616528 -0.056634717 -0.16582415 2.1576772 1.317803 2.4642785 3.0205133 1.0399518 -1.1453637 0.50638217 1.472305 1.8564347 1.1381706 -0.17424372 -1.106997 -0.7529355 1.1310506 1.6636769 1.6930144 1.4677349 -0.8608392 -0.14850152 0.0908002 1.5104885 1.2939019 2.4316432 -0.27153376 -0.29311907 0.5185937 0.59580755 1.4162077 -2.5099647 -0.15231735 3.1888957 -1.4910762 -0.88200355 0.98089147 -0.4277667 2.871808 -3.7736976 -0.49127793 -1.8910229 2.5092494 -1.9691234 1.955722 1.022525 1.6831924 -1.5132719 0.08679144 1.2264183 -1.7501179 1.1053394 0.22386682 -2.8907187 -1.5355798 -0.40388048 -0.45490992 0.43890977 -0.3968918 3.4193213 -0.4210388 -1.7513332 -0.8277391 -1.3232689 0.95163023 3.1335745 1.4885117 -0.91572833 2.1604679 0.05141425 -1.4248611 1.5887386 -1.8961941 -0.4072308 1.4992421 0.46931005 -2.605729 0.2016711 -0.4538704 -0.24444634 0.6071797 2.3756793 -0.22621872 2.5909941 -2.7598615 1.1093841 0.19590548 -1.5848516 0.68191373 4.179571 3.5634995 -1.0350981 -2.4537501 -0.2023596 -0.06555182 -1.3450351 0.600742 0.85026145 0.5401461 4.0006948 -1.1335173 -0.7539253 0.6895957 3.0009959 1.0391788 2.9306796 -1.8512453 3.9117677 -3.5118752 -0.9246826 -3.916156 -1.6436759 -0.31072262 2.9308329 1.716853	D-erythronic acid is an erythronic acid in which the stereocentres at positions 2 and 3 both have R-configuration (the D-enantiomer). It is a conjugate acid of a D-erythronate. It is an enantiomer of a L-erythronic acid.
273	0.21076225 1.2044265 -0.63237554 -0.66380143 3.0744913 -2.060088 -1.8979435 2.5860074 -1.3234876 1.2106371 0.107232004 -2.4076712 -1.210475 -1.2610047 -2.355161 0.16171049 -0.6697961 0.669352 -3.667601 -0.15176988 -1.585175 -1.3334833 -1.659374 -3.3380413 0.27137193 2.2157135 -1.0864733 1.546071 -1.0511867 -1.4669639 0.84695077 -0.95249104 0.46845543 1.6339777 1.3157028 0.74322176 -2.744831 3.3111677 -0.3376428 1.7788441 -0.39170587 -2.3451898 -0.90039235 0.31799197 -3.4946682 0.08072035 -1.5139923 2.1593378 0.029521491 2.1968389 -0.48104334 0.5565408 1.0998402 1.2354312 0.031791717 -1.9152298 2.1686463 -0.8444618 0.049250945 -2.96748 -1.6323843 -0.95468915 3.1499648 2.6072898 0.505178 0.37484866 0.19907007 0.8062804 -0.4066419 0.8244127 0.13945284 0.7226666 -2.160776 1.0870968 -1.0689102 -0.26641893 -0.46186173 2.0124865 1.2739344 1.8595593 -2.6902666 -0.54218984 -0.59675133 3.064666 0.92429084 -0.4084552 1.2463881 1.3887011 4.2399087 -1.1071978 -0.45854402 2.0042536 -0.5928677 0.13418937 -1.4391485 -0.7206022 -0.35329366 -0.53717923 1.7180011 3.1927736 1.3516704 2.1970458 -0.653383 0.09058534 -0.8677506 0.2285815 1.6306207 0.29651505 1.314836 2.4155138 -1.9622686 0.790887 -2.3405902 -0.452623 1.43346 -1.6968036 0.37732732 0.5104949 1.325886 2.4086812 2.393766 1.2910368 -3.6417274 0.42285338 -0.2043963 -3.2849221 2.307721 2.6623807 0.5613841 2.0278273 3.7559164 -1.9494597 -0.08809725 2.5075743 2.077546 -0.6162467 0.39995453 1.0646055 4.4408875 0.7557591 -1.4200414 0.28455827 0.8015526 1.950224 3.0122547 -3.6689966 -3.0871527 5.269419 -4.5225263 1.0139269 2.2167897 1.0407755 -0.41347712 0.8177959 -2.3907561 2.0763412 4.0131493 2.8646178 3.6907275 -0.40482086 -2.312775 -0.14636667 -2.834601 -2.1872866 1.8463981 -0.5434081 2.8535566 2.0498214 -0.5437877 1.3191124 1.076853 1.5906427 0.39198548 -0.91680247 0.08503831 -1.2354642 4.1107273 1.4686915 -4.5374885 -4.4946136 0.83428735 -0.058666836 -1.0659639 -1.4548523 3.5762615 2.1154692 0.59345764 -0.79936093 1.6180466 1.9360514 2.8208947 3.1383774 -0.87765604 -0.68159443 -1.7164112 1.4367454 -0.9226419 2.5951126 1.6823473 -0.22512266 -2.3633056 -1.8106942 1.602566 1.0717099 0.7503166 -1.500083 -0.5186327 0.6949288 -0.50627965 0.14055932 -1.3009926 0.3935407 0.9879697 -2.2312107 -0.091046974 0.49132138 -1.9760697 -1.3536406 0.8200933 -0.53776205 -0.37455294 0.73274636 -0.4742589 2.0036392 -5.126341 -1.0509204 -2.509849 -0.58276594 -1.7150543 1.4087586 -0.74739957 0.9147924 -2.4091294 -0.25675666 0.021356918 1.8853881 3.699915 0.31253207 0.100562386 0.51449275 -0.51157916 -0.1473012 1.1078392 1.1702566 1.836395 -0.17560877 0.9485358 -0.37912408 -0.23015802 1.7612376 2.1913588 -0.34896976 -0.6659759 0.9720068 0.33447266 -0.971438 1.2476609 -4.6016145 -0.7385379 -0.86464304 0.9673673 -1.7076997 -0.18724096 -1.1642989 3.0503662 -0.83135885 1.7752886 -0.8599968 2.2180927 -0.27411684 -2.2849176 0.7924172 1.2283432 -0.29726446 1.2883762 2.6320038 -0.9313888 -2.0792418 0.6410799 -0.17899087 -0.60289216 -2.8218412 -0.67191744 -1.6882635 3.3270416 -1.2131062 0.8836428 0.7448198 0.98295385 0.3241602 2.9093761 -0.18476015 2.2037861 -0.20882669 1.0514051 -3.3140955 1.2163227 0.50204444 0.11843088 2.1498318	Cadaverine is an alkane-alpha,omega-diamine comprising a straight-chain pentane core with amino substitutents at positions 1 and 5. A colourless syrupy liquid diamine with a distinctive unpleasant odour, it is a homologue of putresceine and is formed by the bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue. It is also found in plants such as soyabean. It has a role as a plant metabolite, a Daphnia magna metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a cadaverine(2+).
13943297	8.42647 7.9525537 3.5669203 -2.7292185 -10.258837 -17.712082 -2.465291 -3.1517904 15.272241 14.134931 9.51497 -9.554796 -12.231084 21.064772 7.519777 0.11337477 26.890253 -9.044636 -32.015198 12.964758 -8.486306 -26.98425 -17.202616 -2.5040205 -20.270319 4.929239 1.1432997 25.2012 1.1328119 -10.0664215 6.6723685 1.7882466 1.3543303 16.277525 29.141666 -2.08364 -3.2425091 12.203121 -6.5829415 -1.5483828 -19.456593 8.544371 16.626127 -4.580592 -4.307412 -1.2635673 2.4686294 3.9114873 -4.546043 21.569368 12.211731 -11.929411 13.711918 -0.26781476 14.022558 16.994583 -5.7450666 19.800104 -5.4985204 -2.602643 15.783451 -17.584652 -2.4042 25.97247 -8.636727 -9.609393 8.42429 8.887981 3.280982 -13.890089 -9.656862 4.5383425 -18.442745 3.7688332 9.662822 -8.095543 -13.944387 24.143381 5.783526 7.327748 -10.788047 -7.313504 -3.1598945 13.232478 5.657612 -9.772024 12.149587 -4.6435766 20.091688 -6.787205 6.6773086 -5.0763226 -6.489599 3.1268845 -3.826033 5.122387 7.7350454 8.610471 -5.1260943 -8.237614 10.381337 -12.709445 -16.397446 1.8214042 17.961012 12.809375 -10.166173 -8.03698 -2.2223325 15.998631 -16.988575 11.10329 9.498425 -5.2905555 23.802544 -14.724725 -5.80652 1.5113839 16.723492 16.124783 9.796592 7.8250537 -14.288616 -6.7421484 15.222281 -32.279472 22.456667 10.582327 -15.87435 18.57291 -2.1917284 4.113874 -22.859186 15.548304 29.456831 8.770667 11.1292 1.9130436 22.590307 20.036648 -14.9194 -1.6387993 5.8279533 7.810539 18.923096 -14.308428 -17.722095 20.210442 -15.26085 0.06726737 0.29082543 1.3174535 -15.126478 7.099509 5.8614845 5.3142104 18.593685 14.395565 24.882082 -9.690022 -20.281353 2.338374 -13.924922 -4.2396765 -13.2699375 1.3475982 37.804073 11.752917 -17.865532 -8.099474 11.385791 18.613178 5.7842455 -1.2264755 -6.767086 -2.1592703 8.6847515 19.304064 -5.8115425 4.681992 -14.927466 5.018858 -18.392754 1.3976339 5.935323 -2.4358227 -0.30586466 -5.7986035 5.5440784 -0.11253974 12.395386 9.001866 6.980745 -1.9972543 10.530624 10.299318 10.072386 -2.318786 4.593925 7.317897 5.776366 5.5010056 10.480999 21.705656 8.680584 5.0885544 6.2600827 -0.94595677 3.5061998 13.061265 5.7003894 -4.4570556 -17.580706 -12.3686695 -1.6211324 9.79791 1.7646782 -2.3573153 5.2009864 0.19135211 5.8521924 -11.224237 -6.016062 7.8509164 -3.135913 -21.140047 -11.800334 6.772003 8.4729595 10.317225 2.6472137 3.3732688 7.7943916 1.667838 -0.9095011 4.7064004 13.758585 1.0307896 -14.665388 -18.76076 -8.747201 -0.9014937 -9.058078 3.312747 1.0227307 0.7078518 -0.885088 1.7901889 -7.9363194 -9.800896 4.7475095 5.566226 -8.092229 7.1524105 5.7741385 18.04471 4.4806466 -17.298817 -2.7478309 5.247445 -17.435406 0.37180036 -3.1977859 0.35065815 -2.5722055 -11.860341 8.892569 1.2846124 15.040378 -2.849179 2.8815422 -2.4108865 -4.014698 11.684783 23.049616 10.605779 -4.8271527 -2.2360244 -0.76881653 -0.5791708 -11.880003 -8.678751 -2.5772464 1.6743168 6.2147837 -16.136372 -21.94944 -6.2989683 21.967466 9.132721 10.214619 -9.667911 35.329704 3.2600985 -4.2999053 -30.172983 0.45407212 -5.9632335 10.492227 9.541422	Astragaloside IV is a pentacyclic triterpenoid that is cycloastragenol having beta-D-xylopyranosyl and beta-D-glucopyranosyl residues attached at positions O-3 and O-6 respectively. It is isolated from Astragalus membranaceus var mongholicus. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an anti-inflammatory agent, a neuroprotective agent, an antioxidant, a pro-angiogenic agent and a plant metabolite. It is a triterpenoid saponin and a pentacyclic triterpenoid. It derives from a cycloastragenol.
46174017	-2.4222622 7.033392 -1.1287678 0.95713174 0.3072235 -14.729383 0.43904606 -1.8229008 6.655747 2.5654051 -1.6801691 -5.3310437 -7.914761 4.810993 2.345082 -0.377169 2.902311 -7.537291 -20.603157 9.97936 -5.991693 -13.2098255 -8.1792345 -3.0501451 -8.033506 4.9937057 0.720034 3.910979 2.0259778 -5.7470207 2.4715161 -1.0313475 3.255375 9.876875 15.473647 -1.0860088 -6.1579237 6.8695445 0.85743064 0.6107989 -9.757855 2.7259705 -1.8060787 1.0283695 -4.1580987 -0.6514539 -1.2394793 4.505196 -2.575819 16.604761 5.4666085 -2.4602995 6.835029 0.13730973 11.155091 2.0726902 -2.5287871 8.373282 -3.894932 -3.2843235 3.5489504 -6.005425 3.6061494 7.154376 -6.5272837 0.3634551 4.020628 6.542 -3.6854496 -5.607941 0.47028214 6.485329 -10.494088 0.9528328 0.3856755 -5.127829 -12.14014 9.12541 0.88315487 4.732431 -8.794431 -5.9491277 -4.3392262 5.2273707 4.1108193 -3.881428 6.5514817 0.01573243 7.576768 -2.5882618 -1.7836599 -2.1979713 -2.007215 3.813374 -2.103191 -1.0916556 6.060454 1.6322923 -0.1313505 -2.0778122 9.673058 -0.82450914 -9.8287 0.55271786 10.271364 1.067899 -0.0031924248 1.8181221 -0.22616579 3.011119 -5.84663 3.0260594 1.7206408 -0.7003342 12.524835 -8.383265 -0.2508992 5.2778926 7.932202 6.5265236 5.1968584 0.8552779 -10.733542 -1.9012842 3.7273543 -14.018709 13.947716 6.019499 -11.089581 5.5989275 2.7587838 2.5716736 -9.312796 12.035887 17.25659 0.9827055 3.2701626 -3.854688 11.039801 9.062388 -4.1418257 -0.5828431 2.804319 2.1846297 15.977534 -4.205914 -7.620904 13.339675 -9.936874 1.5611504 7.261063 3.0539405 -5.958043 4.2858243 -0.12981865 4.2445226 15.709426 6.1953588 12.102884 -5.3099613 -11.987344 -0.12502939 -7.1405926 0.8155684 3.9248745 -3.0430598 21.48139 6.235024 -6.8051205 -2.3467531 4.938631 7.710836 6.270417 -1.5302906 -0.9244275 0.8692675 8.552402 8.814853 -3.8138106 -3.1804037 -8.648996 0.8325621 -7.02907 -1.6057873 2.7482193 -2.3804612 3.5342622 -7.6988 4.5379148 -0.2617616 5.3645887 4.5257125 2.2377646 4.100654 0.49272156 5.878773 1.3557081 1.7536945 2.5937765 0.37134442 1.2755564 -2.4619508 5.988824 8.5700445 4.594457 -0.25259688 -1.4722316 1.1284708 0.40993348 5.17606 2.0253189 0.041593313 -5.646944 -0.85557234 -2.831861 7.620208 -1.136029 1.8883392 3.0197735 -4.2298927 -0.8547523 -4.4009566 0.41346547 7.971546 -4.8340406 -8.530086 -8.998808 -0.48774052 2.588905 4.622764 -0.45664826 3.304635 1.2705178 2.4893959 -0.85422707 1.6996964 7.9991503 -0.19881421 -6.9104548 -4.1737747 -3.762497 -1.8550835 -0.42394254 0.19415942 5.09608 0.7883835 0.14215751 -6.175827 -1.8365595 -2.577838 2.2560935 1.7052944 -4.44314 8.3696785 5.2612486 8.603195 0.22614802 -12.801345 -2.7929938 4.8488493 -6.0485935 -2.154084 0.37576976 -1.172612 3.4782164 -2.7297196 7.4992943 5.376537 8.334406 -0.08015726 -0.60252696 0.0324845 -0.100350946 -0.9508318 11.020439 7.8965664 0.4161837 -4.395104 5.813571 4.4220104 1.5100496 -5.194295 2.2340815 1.6413633 8.148738 -7.8031774 -5.671648 -1.3121996 7.049567 1.8720523 4.2050138 -7.8749847 13.637963 -2.4213855 1.4395454 -13.022013 -0.9605466 -2.2861602 4.6651897 2.0147066	Fortimicin KK1 is an amino cyclitol glycoside that is (1R,2S,3S,4S,5S,6R)-2-amino-1,3,4,6-tetrahydroxy-5-(methylamino)cyclohexane in which the hydroxy group at position 1 is glycosylated by a heptapyranosyl residue. It has a role as a bacterial metabolite. It is an amino cyclitol glycoside, an aminoglycoside antibiotic and an aldoheptose derivative.
124079381	3.8099668 11.350697 5.8978662 -13.678246 4.2813725 -16.9006 -5.251238 9.146255 -5.823308 7.1515784 10.381483 -15.77123 -1.7274051 -2.4644206 -0.40293318 -7.783174 -0.56884456 6.5159206 -26.677195 3.3132768 -12.232623 -12.944739 -3.9024634 -24.75103 -8.922395 15.240629 2.8850844 15.871093 -9.579593 -11.730456 3.6277826 -9.522941 -0.546361 13.900472 19.53151 10.954145 -10.682847 27.334122 -3.5602987 12.640398 -8.508464 -16.11058 -1.8681135 -2.4139087 -18.093428 -0.054625914 -5.078598 8.798575 -1.8868552 20.383757 14.991439 6.568463 14.420926 9.151595 14.502208 -12.14653 1.8073039 2.7254605 0.47576076 -7.0681343 -1.8948439 -22.321884 3.4671886 23.4917 8.814843 0.51536715 0.5339014 -1.1872498 4.349398 -7.968151 -0.040582404 -1.4350082 -11.268321 11.805237 -3.8107133 -0.81656504 -8.4471035 14.585743 1.0036454 3.6966686 -15.821152 -5.9496813 -0.15086663 14.321151 5.794458 -1.8005106 9.571155 5.976792 24.22933 -12.183382 4.824251 10.40781 9.613856 -1.9499494 1.5571239 -3.2188501 5.16395 2.0475216 8.462876 12.739116 13.36718 8.378619 -13.868471 -1.3542793 -10.025421 10.704534 2.1839845 5.306788 7.1466284 17.038559 -11.93235 11.383386 -12.216171 -4.8317723 8.645018 -6.0182333 -6.791787 9.774084 15.160853 20.157658 24.80407 8.289844 -16.57504 -1.7319732 10.361137 -33.95835 18.535583 22.517488 -3.74052 14.340316 19.689203 -10.153979 -10.7422495 13.118244 20.742828 -4.0462713 10.033667 2.834857 28.864809 3.5917163 -14.58304 2.4421895 4.2541904 10.5799 28.322779 -29.229172 -12.560788 25.261538 -20.110224 2.7663217 9.799982 0.6266566 -15.108682 7.512618 -10.244547 8.649748 16.338604 22.193007 33.385166 -3.5701833 -24.205357 5.1252766 -12.669579 -14.038738 16.911667 2.1768186 21.773426 18.47839 -11.15721 12.882258 9.447329 21.02433 -0.00028467458 -0.7295981 -6.167894 -0.4721731 29.620611 14.270965 -23.630922 -24.554752 -2.6500242 4.0149646 -13.127641 3.3079884 13.930038 7.128522 -1.658363 -3.5356145 10.868625 15.81573 7.3608227 24.298172 -4.772009 0.5157837 -0.088986486 6.2094574 2.1478646 12.724248 10.887202 3.0200102 -9.962464 -2.0043736 8.134406 10.7722845 5.4994655 -14.443034 -0.46851987 0.17989783 0.55714387 3.3856533 -5.980423 -2.576363 6.578675 -18.096888 -1.9675162 2.692646 -12.850501 -3.1536098 16.817118 -9.875831 -6.893573 10.159147 -8.418197 11.741458 -32.63728 0.34793174 -13.754502 0.9114601 -9.840756 15.824813 -0.15152253 3.5608134 -8.3956175 -7.133858 0.93754923 -0.1929838 23.708843 0.99797225 -14.034332 -1.1278783 -3.3412209 -7.657882 6.0400147 -5.9995775 10.93382 8.622982 3.7798665 -8.406799 -8.1189375 14.067644 11.896225 0.113743305 -4.0598273 7.1531234 6.3610463 -3.1489818 11.570607 -18.216389 -15.741247 -6.335564 0.7653673 -12.352492 -0.72546995 -8.019212 10.893261 -2.3244684 5.9408984 -9.256461 17.930601 -6.897825 -9.245802 -6.663314 1.2892486 4.1801763 7.6813397 26.6744 -7.445156 -8.827608 16.499313 -4.618366 -8.432542 -2.1493719 -4.255141 -2.7883844 20.906612 4.861977 -0.5608772 -2.7832823 16.926203 12.4486265 16.247377 2.4039323 18.422518 -1.6166012 8.1442175 -17.546741 8.429476 -1.7628671 10.823664 9.735185	Beta-D-glucosyl-(1<->1')-N-(docosanoyl)hexadecasphingosine is a beta-D-glucosyl-(1<->1')-N-acylhexadecasphingosine in which the ceramide N-acyl group is specified as docosanoyl. It has a role as a marine metabolite. It derives from a docosanoic acid.
25094769	-1.2943068 2.4724069 -0.77407926 -5.0059266 1.4653422 -4.255595 -3.103156 3.464234 -4.516336 1.8444387 3.3500419 -6.1923285 1.7104201 2.6846917 1.0978601 -2.8095374 0.20241195 0.96364737 -6.29066 2.5335028 -5.6695294 -3.0572715 -2.1670177 -8.02581 -0.7930223 2.211041 1.2893261 6.248561 -3.758762 -4.248051 0.06045258 -2.9494143 0.8812808 3.7739506 1.7896955 4.791096 0.02028529 5.1047516 -0.5338254 3.5603027 -2.117103 -1.3375604 0.68351316 -2.7350764 -4.9360547 -2.6454449 3.2998536 -0.32955122 -0.75396353 5.4069815 4.5505567 2.03238 2.6614144 4.1860924 1.2110977 -2.5975804 1.0082396 -1.9391631 -1.4086834 -1.2872775 -1.7216653 -3.724021 1.5644264 5.3462596 0.12515306 2.1110656 0.36241204 -0.29447383 1.0135016 0.5127369 -0.42326698 2.0811536 -3.4445117 1.8606678 -2.1646094 -0.89707786 -2.498904 3.3313928 2.6897185 4.728927 -1.9921339 -1.7946882 0.61059445 2.674964 0.9719289 -1.638472 1.6153893 0.5446278 6.6358285 -2.0559845 -0.949264 0.22779258 0.8462039 0.67759943 0.9658587 0.68274 0.28155845 0.5098748 -2.6886966 1.929214 1.2830983 -0.1845395 -4.2116904 -2.6314983 -0.23478794 1.526504 0.14596356 -1.9367558 1.2023978 4.026011 -3.0161762 -2.2786636 -6.615609 -1.6584765 2.0438337 -2.790171 3.983648 2.9511123 1.1585801 5.6742854 3.1248631 1.1638572 -4.2880225 0.046292648 4.5616875 -7.1648965 4.9733644 6.6111393 0.7006281 1.8329295 7.5561986 -0.86874974 -5.078118 3.0622268 3.79832 -0.22211005 -1.3600682 -1.0059559 8.001716 1.0089754 -3.593973 -0.103511326 0.33913237 3.5629034 7.2511764 -9.906094 -2.0142224 3.7619188 -6.8163805 2.3877935 4.3312855 -3.2099192 -8.043637 2.2312644 -2.1837134 -0.40006214 4.045435 4.0991173 5.420744 -3.5168993 -5.2958317 0.5705155 -3.1205864 -5.3955617 4.875112 -1.3389369 7.1388664 4.767322 -2.8431456 0.35580218 0.5220793 3.1512046 2.8979986 0.6366538 -0.6573589 -3.124004 7.773283 2.7196553 -8.577232 -6.59789 5.7322245 -0.7396718 -3.769675 0.9811063 5.7612653 2.1953464 -3.8979356 2.2465134 0.83507323 3.8593028 6.156981 3.379262 -1.5557767 -2.8899314 -1.7869811 -0.69210166 0.9587481 3.6889486 2.686247 -0.7933531 -3.1020906 -4.4718194 1.617374 3.3447154 -1.0049508 -1.9606959 0.91568553 0.44507623 3.5047042 1.8112572 -1.3792001 2.7826626 2.482853 -2.3230827 2.3001637 1.1599447 -5.514613 0.7985294 2.4879653 -2.3270926 -0.17031863 -2.77396 -5.796549 1.2970895 -8.936189 1.7129927 2.3980417 0.7299231 -3.1224518 1.7186755 -0.05987399 4.582157 -2.6698365 -3.684326 0.69900054 0.9910873 2.8372226 0.3685013 -0.039172042 1.463809 0.09799743 -1.3982345 1.0422006 -1.0280765 1.6041247 -1.98367 1.6632601 -1.1415836 -4.2798023 2.4404902 3.277185 2.981087 1.1336337 0.96982956 -3.061112 -1.5111823 4.8037233 -4.060349 -1.5220344 -3.9714816 0.939383 -3.2227814 -3.0188801 0.20138672 -1.9137348 1.0194411 0.97677714 -1.2589084 3.7333546 0.8716003 -1.2484584 -1.7857932 1.227663 4.1049447 6.360373 -0.9833141 0.3999371 2.134678 0.7293069 -0.89851445 -6.2255187 -3.7143703 -2.7140293 3.7856443 6.4423566 -0.567653 2.2562208 0.44117492 5.450506 0.3265534 5.869312 0.6439103 5.3490195 -3.005371 -0.10281934 -5.5210524 1.2962456 0.093616225 1.8676443 4.2456665	(S)-(+)-4-(5-carboxypentyl)methamphetamine is a monocarboxylic acid comprised of hexanoic acid substituted on C-6 by a 4-[(2S)-2-(methylamino)propyl]phenyl group. It has a role as a hapten. It is a monocarboxylic acid and a secondary amino compound. It derives from a methamphetamine and a hexanoic acid.
118753212	2.7799077 7.8720675 -0.7746136 -1.9341514 -1.8217722 -15.328899 -3.383362 0.19946146 5.98729 5.763914 4.1082163 -7.2395754 -4.573368 12.568905 4.8453517 0.62658125 9.111578 -3.944594 -17.819439 10.621003 -7.2981005 -11.735161 -8.406052 -5.872272 -7.7250757 3.8518357 0.92222005 12.649484 0.44245654 -4.7402263 1.5049459 1.0627109 3.6925838 8.884304 13.283765 -0.12213132 -1.5712582 7.1750865 -0.8656066 -0.52087164 -11.035883 4.353961 5.1982 -1.932127 -0.56123686 -3.0260892 3.6886384 -0.4452447 -2.3910484 13.620603 6.720672 -4.543943 6.6519394 0.09144299 7.8339667 5.4849157 -5.142271 6.574391 -3.811558 0.38209552 3.0774944 -5.8879356 -2.8684165 8.655804 -5.392322 -1.8809214 2.4029558 5.687273 0.38837194 -5.2188263 -1.4363955 5.398561 -6.0567164 1.641422 2.529499 -8.4858055 -12.658738 13.137658 5.252385 6.541772 -4.8224826 -7.1411495 -2.6680484 5.162429 3.4814308 -6.811956 5.6189218 -2.4521644 12.140941 -5.482326 2.2342882 -4.800268 -4.2957234 3.4063864 -1.8352213 0.009590104 3.051923 1.6152465 -4.350702 -4.374044 4.8794384 -8.92188 -13.357394 -0.42531198 11.297021 5.268897 -5.901794 -6.711008 -2.7311783 6.1503296 -8.631972 2.3143826 6.1217923 -1.8169718 13.162015 -10.45246 0.17966786 2.787066 8.471749 9.354674 6.188206 2.8081129 -9.234211 -5.343503 10.166858 -16.855225 13.876747 8.085158 -10.260062 7.779973 1.7979121 3.2279055 -13.196506 7.469652 17.960733 6.434767 5.656737 -0.8697027 11.195083 11.88218 -7.5452285 0.26345265 2.7785363 4.886637 12.888798 -6.9185786 -7.8512015 9.130818 -9.700079 3.4133947 5.65491 -0.45268884 -10.381712 2.0120602 1.4576682 3.0430088 14.41036 5.0130754 10.458992 -7.459982 -13.946755 0.985094 -7.7264223 -2.235153 -2.6137285 -3.9445798 22.044989 6.132024 -8.261121 -4.350393 2.2499924 5.9230866 6.570441 -0.5288838 -2.0569015 -1.4987639 5.6614485 9.343665 -4.4731293 3.8836563 -3.371251 3.0023267 -12.559397 -1.0629492 5.192201 -2.9794946 -0.7645807 -5.284032 1.2387309 1.2103537 9.293295 4.1886377 4.2101607 0.21500553 -1.1344208 4.244718 6.0192223 -0.149423 1.3265064 2.3375854 4.717774 -2.71798 6.561438 10.005212 5.788464 3.0637133 0.58875877 0.25404024 2.4115448 8.101986 1.0301067 0.90617037 -6.326846 -4.531345 1.6944015 6.1606975 -1.0957713 -1.8130908 0.8079867 -3.7839935 2.7519834 -9.176062 -4.9960666 3.7338665 -2.5976307 -9.615906 -4.437102 0.6745061 2.5370457 1.9087802 2.4073613 4.1055098 5.2632666 0.9770119 -2.2101164 3.4509404 5.7665424 1.4806298 -6.089043 -7.015058 -5.6701884 -5.570496 -5.6440034 2.4984124 0.31088376 -1.6215403 2.2468762 -0.30819228 -3.2580633 -4.8809557 3.7770631 5.075152 -3.89154 5.244782 2.3019643 8.659497 4.600386 -11.763961 -1.8770285 1.4632891 -8.023 -2.2191439 -3.050568 1.1872423 -7.1950097 -5.2890434 3.605462 0.123495184 7.163015 1.3139278 -0.1356769 -1.0941144 -1.1531532 8.067023 14.584874 3.252724 0.10340409 -2.3352022 0.6638713 -1.1122679 -6.966937 -8.710326 0.31007826 2.5884721 5.0163093 -10.865397 -7.6144586 -4.1327143 12.266764 4.2339664 1.8441701 -5.3351703 16.624468 -0.4653556 -0.14594418 -13.699273 1.4373376 -6.3391285 6.150017 5.6987543	17-epiestriol 16-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 17-epiestriol. It is a conjugate acid of a 17-epiestriol 16-O-(beta-D-glucuronide)(1-).
45480639	-4.4940257 18.799372 -2.1588514 -13.258488 -4.24117 -22.92989 -3.667409 13.562578 -1.8439488 -0.24764507 10.967428 -20.758879 -0.3849128 10.720746 -1.1571615 -7.54666 2.3390424 0.94135785 -28.331354 13.857945 -20.018118 -17.251894 -7.787805 -18.29186 -8.911285 4.37789 6.6392984 12.687125 -10.522089 -19.196762 -2.4920416 -9.808334 5.9014134 18.73906 10.541392 16.876898 -0.43674216 12.102799 -3.5854232 13.818332 -5.99811 1.2182784 -4.442633 -10.039209 -19.237164 2.50665 6.528759 5.752177 -4.557085 12.67763 18.33827 3.8361015 4.630998 13.81275 10.682262 -4.5424767 5.0180054 -1.899546 -5.7832656 -6.223192 -3.4825153 -9.323197 12.7619295 13.633802 -11.530758 8.0694065 10.032012 6.5532384 2.6114054 3.555406 6.720145 12.764468 -14.644174 1.6410661 -10.583988 -3.5532358 -14.151082 8.686095 8.578498 16.737528 -12.70613 -16.376253 0.32632187 10.142491 4.93202 -9.289876 4.469589 12.846583 19.195206 -5.211973 -4.5504837 -5.8539696 1.8617005 8.738105 -0.8785412 9.319249 5.189892 -3.5259202 -9.645236 4.4430256 3.9702377 1.9621124 -17.05352 -12.036454 2.304408 -7.557781 -6.382281 1.5517273 -1.6918594 13.245843 -13.362387 -13.038732 -14.057758 -0.111175224 9.48731 -5.835391 1.5906184 7.5127583 7.732821 17.005917 9.868307 1.1464266 -22.256317 -5.0782423 11.5275545 -14.835717 24.870775 24.960798 -4.8836646 8.775084 20.164284 4.0615544 -20.615036 12.59811 25.324879 -1.291653 -1.8486505 -2.9786596 31.027313 7.5553975 -3.8843477 -6.56591 2.1716013 18.303463 28.096735 -23.199255 -5.230511 14.92784 -14.084703 1.5177087 12.212863 -2.202039 -29.665855 5.0420465 -1.4518433 1.2213761 22.359892 11.531315 16.796804 -12.534282 -19.179548 2.6288552 -16.14352 -13.766921 9.403833 -16.402437 30.024002 8.46269 -12.17852 1.2869995 -0.50339603 10.857507 11.561152 -4.4191985 -1.096998 -6.884167 29.482857 17.787394 -14.904635 -15.691759 9.945265 -7.3819623 -16.262274 8.199235 15.616066 2.7317398 -6.754489 6.56346 7.5115604 6.948711 20.613853 15.7435 5.275037 -11.175354 -7.416213 3.1970863 8.573689 4.4881296 -3.011907 -6.771726 -10.022716 -8.594425 7.9872904 12.471105 1.9972297 0.59755826 6.103578 0.39625868 13.708026 9.446183 7.481675 5.9089775 2.289695 2.372437 10.270348 6.155939 -14.093699 3.9892545 11.388912 -2.8786273 -2.5079668 -3.920891 -14.082253 4.989533 -24.531923 -1.8380361 -1.0307008 3.335971 -10.203686 2.7328317 1.462872 11.381051 -11.416088 -5.6279335 2.0282233 -2.671019 11.0262985 1.1363684 -4.342049 -1.3142456 5.576904 -7.086869 -6.235998 -4.597363 11.807137 -8.391224 1.8960272 -2.8995974 -8.932997 6.407394 20.318829 8.399873 2.747176 9.445639 -8.604404 -1.4048195 15.2959585 -11.190532 0.45049617 -4.491124 4.975644 -15.149409 -8.081284 4.0541925 -3.2551973 2.6896331 6.7310934 0.8231678 11.776506 -9.564902 2.448881 0.8310273 2.8850315 10.612702 23.947104 6.950648 -1.1608579 -3.4470134 -2.7540634 -3.2839003 -13.111781 -3.734261 -2.2199614 7.708152 19.477873 -4.39148 -1.1730719 0.9817752 15.019863 -0.056153566 16.963612 -5.8740606 21.051079 -15.823699 -1.4231879 -15.32583 -2.0135853 0.2473203 12.788393 9.27976	Coenzyme alpha-F420-3 is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of a coenzyme alpha-F420-3(5-).
75713	4.0904 3.8804522 -0.86134917 -0.9716922 -1.1324676 -0.8214241 -3.7454872 1.4649434 -1.1434543 2.8720038 3.862413 -2.073741 0.5507741 2.9514637 0.5107602 0.058782928 1.2050579 -0.10115807 -0.4909964 2.6876142 -3.4878538 -1.7885189 -3.6805077 -1.136342 -3.0527358 0.52776396 -0.3513022 3.4639816 -0.32875314 -1.7941208 -0.58462787 -0.7627504 0.41740808 1.770789 2.8801022 -0.08102943 0.5778609 1.3831842 -0.07049954 1.0206391 -3.0582078 -0.5343349 4.0279045 0.9498933 0.0843706 0.6768366 2.9212682 -2.376422 -3.511587 -0.40990272 3.6031845 -1.4575956 0.42041284 0.74165463 0.40277022 1.3395059 1.0181681 0.99877805 -2.305621 0.73621136 2.6551166 -1.193017 -1.0835671 1.0306387 0.62222916 1.4114361 0.6873256 1.8977473 0.34723556 -0.63113713 -0.15498659 -0.14931053 1.0996572 -0.8557366 0.6495264 -2.1681294 0.54281163 3.6738725 3.9118445 0.52670825 -1.9976672 -3.219963 -0.7487024 2.4129195 2.3748202 -3.3113904 -0.13507019 -1.4587952 5.067861 -0.7680808 0.3325683 -0.90875757 -1.2486765 1.4595592 -1.9337957 2.7461677 0.38695696 -2.4027932 -2.3804705 0.31428415 -0.2195584 -2.2942567 -2.2126153 -0.7346013 0.17752457 -0.07396327 -1.2338384 -2.8025873 0.28018063 0.8692364 -3.0632777 0.25069407 1.0285691 1.2773669 1.5612446 -1.2428597 -1.9780929 -1.3966749 2.2579453 2.83904 1.061038 0.29791117 -2.2497792 -2.960366 3.212398 -2.3530703 2.9251673 1.7253455 -0.18434459 2.3272796 0.2555158 -0.7495606 -4.5865607 2.320277 2.1277344 1.5888604 2.2095997 -1.9950496 2.4119189 1.8552961 1.7163895 0.17482683 0.2114062 2.972886 1.2534132 -0.4702661 -1.40328 4.6887226 0.0011132956 0.8638359 -0.8475855 -0.95170856 -1.4076188 -0.9118413 0.6070795 -0.6219532 1.6161609 0.88664675 0.078311056 -0.24033917 -1.8468331 -0.0182353 -4.1183505 -0.41273448 -1.7682142 -2.5565405 2.1984441 2.0073524 -2.1600115 -2.433897 -0.06773512 0.4377319 1.4194896 -1.5123645 1.2270032 -0.009812787 0.689806 2.123457 -1.1637747 1.5508301 1.1035101 0.5168186 -2.4120276 -0.14430347 0.9550168 0.17222494 -1.4022386 1.3368456 -1.2926191 0.7286528 2.7643266 3.0412452 1.3113315 -1.789572 -3.9285 0.56991494 1.4029843 -0.9457002 -0.40960744 0.88711536 0.35031825 -1.8676287 2.8837337 2.9947994 1.0359741 0.8915028 1.4541882 -0.78665155 0.046066415 4.246545 -0.2978769 0.40132612 -1.1116598 1.3720627 1.9138694 -0.81798077 -0.24982928 -2.2762034 -1.255075 0.6629559 2.7795763 -1.6007383 -1.2593393 -2.297759 0.08733545 -2.4949636 2.7522867 -2.6229975 0.15866973 -1.0712205 -1.5533503 0.3786765 2.5449898 0.26367533 1.7650104 1.973183 -1.4324872 1.6204486 1.9129517 -1.1375954 -0.50186795 -3.3212085 -3.070736 0.99702144 -1.7591693 -0.21437736 3.47237 1.4393059 -2.2483578 0.0035719275 0.33889586 3.027399 4.0931935 -0.72309536 -2.2185178 0.5374944 2.803095 -3.2002087 0.68358064 -3.668874 -1.7686003 1.0917313 -1.3725584 0.77140826 -3.1198058 -2.60771 -0.22918929 -0.12744 3.1520133 2.6899378 0.82463497 1.3457445 1.2591529 4.1657586 3.2116685 -3.6199822 1.3692003 -0.84384 -0.5986308 -2.465089 -4.0163684 -2.0239384 -2.5379493 0.561015 1.8763475 -3.338179 -1.5343449 -1.1505435 0.5709613 1.09597 2.6438076 1.1193597 1.5274101 -0.16633752 1.7156036 -1.6718861 0.69602376 -1.359714 -0.8133098 1.9691906	1-nitrocyclohexene is a C-nitro compound that is cyclohexene substituted at position 1 by a nitro group. It is a C-nitro compound and a carbocyclic compound.
5475	0.048865914 4.861548 -1.6069652 -3.8776255 3.833918 -2.3391104 -6.752561 4.0920954 -8.290261 5.0346565 7.399814 -9.174732 2.413579 5.327266 3.857921 -6.0939813 2.6903634 2.2325087 -12.1836405 4.102363 -6.0692406 -4.929227 -1.4874206 -11.957182 -1.3250885 5.152058 -2.4612164 9.369514 -3.740714 -10.42801 0.77963865 0.102316916 -2.8995407 7.1025505 3.3936875 5.528464 -3.0450385 11.451675 0.14179157 -0.88442516 -2.7060232 -1.6198449 -2.650498 -9.600299 0.33439317 -1.4383619 6.333408 -5.368783 0.8647532 6.019041 9.548553 -2.4446597 4.695591 6.650857 -0.83229804 -2.4882612 -1.026852 -6.7185946 -4.3750625 -1.7158682 -4.3651047 -2.6628375 -1.2939032 7.1279473 2.1084714 1.9386184 1.6550268 -3.9703646 -2.2768667 7.6545095 0.61279035 -2.377853 -4.2909184 3.483603 -3.831358 -1.301022 -3.1672769 8.893155 10.990136 7.4673924 0.7730503 -1.6472654 0.42454934 2.4529376 0.7163902 -0.81216085 4.144189 0.7564695 14.119074 -2.8169582 -0.7594779 -0.5020615 -1.9882255 -1.8845861 0.9804607 1.4560343 1.8901427 -1.8737259 3.641553 5.259938 -2.5336106 -4.644341 -5.977237 -0.50296974 -0.18516459 4.642812 3.8365366 -5.152822 -1.0578858 8.967331 -6.9073772 -2.3458614 -11.050725 -3.0492225 6.8727655 -0.73499465 0.7682171 5.895386 0.978019 8.715922 8.560483 -1.3400812 -6.878969 -1.0876068 11.094816 -14.108497 11.830286 7.964582 1.1099176 6.45303 12.804336 -5.633898 -11.123461 7.5202527 11.186889 7.5135336 -0.66324294 -3.0709715 6.8686185 5.697796 -9.180441 1.7210493 -4.1798115 1.4466424 8.273653 -11.598669 -1.4589767 2.8044586 -6.529607 4.045536 8.890575 -4.6575856 -13.11986 4.3764725 -3.320845 -1.8426734 7.595149 2.876887 5.988443 -7.298246 -4.6248293 -0.6267378 -10.092947 -2.2538571 12.156005 -1.6055017 10.1861105 9.735469 -6.1454287 1.2577647 5.137708 3.33884 6.5886807 0.20000532 1.2195208 -6.313449 10.934736 4.4224424 -11.798718 -2.4986775 5.30547 2.4788578 -9.816731 -3.336375 4.8581014 0.5209339 -8.226554 9.945596 -1.717921 1.3268703 3.6771684 2.0457892 -1.7886119 3.1568694 -3.1977668 -5.8155227 1.9313139 0.53789294 0.35070497 2.4641426 0.85529447 -10.078798 0.30416685 2.9137466 1.0006212 -0.8132634 -1.8656583 -1.3760545 0.70051885 2.2359865 -6.1807337 9.913298 9.244811 -0.82802093 7.717712 2.455064 -3.771855 4.435298 1.2422459 -3.0685608 0.30099583 -7.867977 -8.039288 -0.38025534 -12.583173 0.14503944 7.6751676 -2.5374029 4.3713007 -5.9135656 2.8529809 9.732051 1.4072099 -7.9028177 0.32059848 3.8594356 0.2560068 -0.9651212 2.1901035 0.19577931 1.123255 -3.3848839 -0.10879716 -0.061353207 -0.93040967 -5.7269125 8.451118 -1.4782283 -5.700566 4.4799657 4.385122 3.0181997 9.4477005 -0.4492687 -4.221843 -3.8372235 4.3259807 -5.7591734 0.28230736 -9.351179 3.759912 -4.204673 -7.3262577 0.20277357 0.9968734 2.177487 1.8055584 -0.7238815 3.8266916 4.548072 1.1932576 -4.1810293 4.9146323 7.0008936 15.432514 -2.026806 -0.7180288 1.3499335 5.0989456 -3.2994893 -9.291452 -10.075841 -6.1307864 6.9093285 8.342866 0.21880403 7.5887938 -3.6721706 6.5443735 1.9350553 1.264701 4.9699817 9.291412 -3.9120142 6.400972 -9.912886 4.2738895 4.8435698 2.9024796 7.624332	Tilorone is a member of the class of fluoren-9-ones that is 9H-fluoren-9-one which is substituted by a 2-(diethylamino)ethoxy group at positions 2 and 7. It is an interferon inducer and a selective alpha7 nicotinic acetylcholine receptor (alpha7 nAChR) agonist. Its hydrochloride salt is used as an antiviral drug. It has a role as an antiviral agent, an interferon inducer, an antineoplastic agent, an anti-inflammatory agent and a nicotinic acetylcholine receptor agonist. It is a member of fluoren-9-ones, a tertiary amino compound, an aromatic ether and a diether. It is a conjugate base of a tilorone(2+).
4362	1.1012789 2.9682424 -2.7970467 0.2962067 -0.8504455 -0.87245125 -3.442454 1.1687961 -1.2012768 3.0405734 3.0169454 -3.340192 0.1939157 4.7406583 0.77644783 -2.245254 2.004076 1.4569173 -3.721955 1.1166179 -1.7097718 -1.7723113 -1.6724885 -0.24426615 0.7421608 -0.6642514 -0.5379501 2.7253993 -0.9251909 -3.8076062 -0.5998973 -1.6822431 -0.24530232 2.3616135 1.1944474 1.5774992 -0.0072657466 1.491545 -0.8315737 -0.50599986 0.262515 0.43788165 2.8702126 -2.5688007 -1.210824 0.023779627 1.3766698 -0.9421689 -0.44258672 -0.19235198 3.3721013 -0.1911963 2.4023876 2.0283544 -2.0854287 -0.36657244 -0.09693575 -3.1601517 -1.1376009 -1.2125584 2.076947 -0.7802659 -1.2000237 0.40610093 -0.03874208 0.19364648 0.7993815 0.6880049 -0.73554355 1.0929439 0.25602382 -0.9224681 -0.5390603 -0.11187488 0.51724535 -2.0425932 0.35395813 2.0885777 2.443632 2.3288183 1.0201738 -1.8200709 0.55768627 2.574722 -0.07228781 -0.96212333 1.1567477 -0.26769176 3.864962 -2.914672 0.18779059 0.69910324 0.77130735 -0.7163026 -0.8604385 2.2666447 -0.082675844 0.0156073775 -1.2379723 0.14425755 -2.4958937 -1.4074693 -2.2195847 0.6648739 0.75547093 0.46536377 1.160547 -1.8113937 -1.43877 2.927763 -2.134735 -1.5383946 -2.0467613 -0.884117 2.0060647 0.9776492 0.45727754 0.32687286 0.74356985 1.8942 1.3278866 -1.4323783 -2.5589325 0.0672929 2.0471745 -2.7955055 3.3527508 2.0719302 1.0846977 3.0436428 3.4359152 -0.33667848 -2.7416735 0.6983629 3.0033898 1.151514 2.5799487 2.1607552 0.60471296 3.2302341 -0.46420917 0.06711289 -0.12180158 0.88425905 2.970424 -0.26831013 -2.1574354 1.7401685 -0.14952317 -0.74703217 1.8788981 -2.1823425 -3.5488527 -0.113376245 -1.5006185 -1.425189 1.2052718 0.8730569 1.2308693 -0.63827944 -0.5670155 0.25114402 -4.3255806 -1.1294005 2.5424128 -1.9596535 3.2765062 1.3821476 -3.3232336 -0.36935145 1.1215211 1.7548511 2.2484858 -0.07913406 1.0227549 -1.25565 1.6493613 1.0710167 -1.1600232 1.5110049 1.3768669 2.1428378 -2.0858443 -1.5157545 0.8895522 -0.49888217 -2.6887355 3.3518684 -0.604754 0.34273288 1.7789704 0.79471743 0.5852672 -0.05273263 -0.5274805 0.2545548 1.8369129 0.8201625 0.18811661 1.126934 -0.48994613 -3.6729858 -1.1349051 0.6177722 0.36483252 2.2099142 0.9243252 -2.837918 0.81200016 0.3201898 -0.4483384 2.5087094 2.2775123 0.46698278 1.6480019 -0.6136625 -1.1322986 0.10351515 -1.4614849 -1.3816205 0.92029566 -2.96422 -1.9299845 -0.74751186 -2.5888505 -0.7585502 1.2714887 -1.8697054 0.574948 -1.7028078 1.5445473 3.2024605 1.7529697 -1.445174 -0.51282793 0.19699782 1.0891784 -0.2831024 -0.23069534 -2.994216 -0.75054735 -2.531243 -2.271502 0.4332151 -1.4571509 -0.7698189 2.8609579 0.88346565 -2.171214 -0.37338156 2.8662767 2.2732854 1.3843296 -0.037080094 -0.57321143 -0.7681538 1.5024447 -0.18050082 -0.8192979 -2.7502244 0.66572565 -1.1387675 -3.3401022 1.0952406 -1.7805524 -0.7501573 0.26078278 -1.2504559 0.60525215 1.0615152 1.3467649 -1.428215 -1.1116822 1.6169425 2.7103689 -0.061108574 0.8996844 1.0426724 0.7398334 -1.4618535 -2.3329349 -1.4741274 -1.0472789 2.3316815 2.8445525 -0.25603628 -0.5311714 0.8393973 1.4912596 1.9083772 -0.56509554 1.0665774 3.8699212 -1.4710714 1.4567962 -1.7592626 1.784975 0.24996498 -0.40506738 2.2210617	N-ethylmaleimide is a member of the class of maleimides that is the N-ethyl derivative of maleimide. It has a role as an EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor, an EC 2.7.1.1 (hexokinase) inhibitor, an EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor and an anticoronaviral agent. It derives from a maleimide.
11442945	4.339721 6.800235 -0.42540124 -2.438052 -3.7104273 -14.426632 -7.513738 -1.4201622 8.088551 10.356117 4.747156 -6.252176 -4.8890038 14.287231 6.2461467 0.32222122 11.37206 -6.449098 -17.19882 11.035506 -7.6843367 -14.607236 -13.9593115 -2.7486105 -11.628483 2.473931 1.0028951 15.404972 -0.33516613 -8.272147 1.5309576 1.6675828 0.4989738 7.9361615 16.028364 0.014929857 -3.371822 8.14885 -4.338039 0.08132603 -9.785501 5.598115 12.029789 0.48511115 0.14369605 -3.8370633 3.136949 -0.27033076 -3.2574396 14.236012 8.912735 -7.4158993 10.369593 -1.750493 9.029256 6.6497803 -1.1910583 9.1732855 -3.095975 0.017127365 8.390857 -8.413026 -4.3926105 11.541184 -7.150748 -2.5793169 2.4552023 4.8393908 0.89970547 -4.9791546 -2.7503262 5.1265464 -7.641801 0.61621803 4.7962866 -8.392133 -8.714739 12.482733 3.163069 5.475911 -5.949369 -5.3234944 -1.6863554 7.9286547 5.099025 -7.0964274 7.6454787 -3.2752407 13.62646 -6.2124557 2.5924163 -1.7854227 -3.0733688 4.2508664 -1.8324026 2.4435668 1.8805242 1.9763961 -4.683718 -3.556398 2.9849095 -10.460127 -12.962236 -0.12338677 8.570289 5.5623612 -6.955521 -8.115211 -3.7971084 7.175504 -10.779277 4.8655195 5.893683 -1.1237298 12.174704 -9.093666 -1.7001641 1.2741036 8.808188 9.659946 7.3013887 3.6666143 -7.1232953 -4.1733303 10.360107 -18.516256 14.985653 6.795536 -9.553499 11.651161 3.6680045 3.9959397 -13.223147 8.739465 17.131178 5.5844774 6.616445 1.8858018 13.075292 13.45778 -9.318912 0.77353424 2.643988 6.130158 10.321199 -9.114996 -7.9824653 10.11312 -10.20561 2.901423 1.3960173 -1.7606758 -9.245546 2.624919 4.319989 0.7999203 12.751216 8.253904 13.130312 -5.2209063 -13.844906 2.261282 -9.53854 -3.8592906 -7.1255264 -2.7692146 17.775648 4.2601924 -8.97867 -2.473623 4.2184596 7.5541368 4.4424486 0.84994537 -2.452916 -1.1284971 4.34653 12.623342 -2.2724712 3.2224326 -6.9823313 7.3852544 -11.324996 -1.8035417 5.686126 -2.6161628 -1.6345859 -3.0434456 2.3185787 1.2093048 9.441571 7.6576524 6.020423 -1.4483117 1.8864378 4.3505487 7.16906 -0.20977262 2.3058841 3.875767 4.252201 -2.9413261 8.79001 12.677873 6.3357224 5.8020635 1.260789 -0.57035995 1.3903564 9.402315 0.6885685 -1.6338109 -8.775703 -7.0624113 0.31811786 6.5310516 0.52574825 -3.1305969 0.21817714 -2.3143616 4.5381103 -6.0167007 -4.137984 4.11093 0.36455458 -11.520211 -5.6748824 2.0859556 3.8338046 6.4639416 -0.30525106 0.5839824 7.3699 -2.4885316 1.1902702 4.464979 7.8006654 0.5291394 -5.620241 -10.492899 -6.4630637 -2.6659417 -3.8714812 1.1053416 -1.6206576 0.109027036 1.0102917 2.7776463 -2.1978655 -6.4320383 2.7112622 3.9156778 -4.744433 2.973105 3.3677187 10.132815 5.6064663 -10.405843 -0.13253988 2.5738454 -9.763402 -0.7247243 -3.8761277 -0.7712774 -6.515685 -6.4620185 4.36103 -0.3915881 7.7016945 -1.7603465 -0.7763438 -0.068104915 -3.7714753 9.133306 12.389905 2.586121 -2.0730944 -3.7290444 1.4738297 -3.1849296 -9.265433 -4.4249415 1.0679897 1.4682206 4.739457 -11.626211 -11.922107 -2.0734558 13.647698 5.311807 3.9260044 -2.684027 18.471514 0.50010324 -1.4958463 -15.261704 1.1492149 -4.529787 4.9539685 6.3316627	16,17-didehydropregnenolone 3-beta-D-glucoside is a sterol 3beta-D-glucoside in which the parent sterol is 16,17-didehydropregnenolone. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative and a 20-oxo steroid. It derives from a 16,17-didehydropregnenolone.
91850675	-2.327127 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111874 -0.9167675 15.456633 4.9076033 -1.6525576 -7.1546874 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513072 -14.7793 3.5481265 -2.700586 1.772574 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.50187683 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306704 4.6861644 -9.418024 0.46202618 6.70733 -6.562759 -1.3223764 4.128675 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.723725 1.2086356 -8.1484165 -18.997438 14.477347 -2.0348854 2.1492689 -8.80338 -8.832501 -6.049773 2.815163 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550178 -0.08778374 -4.3583045 11.021787 -0.62583166 -16.698608 -0.21127227 12.198044 5.784292 0.05041644 3.8765006 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214168 -0.7663039 4.587366 -12.976498 18.285799 26.465324 6.0833225 7.5749354 -4.065649 17.140242 16.221905 -10.916314 0.7550253 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275757 4.8924317 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.24226 -21.038946 1.776036 -9.642931 -0.6868724 7.0062685 -2.8649328 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476357 -0.7403699 -13.8894005 2.8463154 -12.124666 -0.41905314 1.3232123 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.7425303 6.607508 2.2565205 8.778345 0.6092334 10.130746 1.7699369 1.3115339 2.185042 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.0818624 0.68873054 -0.170643 10.499932 2.9981654 -2.367713 -10.28207 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070944 6.167767 -9.09569 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.65585315 -16.437561 -7.2368507 -5.533235 -3.2487826 -1.6534989 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.56999 3.8585749 3.9902976 -8.913228 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.997363 -9.8645935 -7.671033 3.9322753 -0.30997434 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.45074916 19.15846 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264683 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056293 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Glcp-(1->3)-alpha-D-Glcp-(1->2)-D-Glcp is a glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.
7812	-1.0280204 2.6155791 -1.8223023 -0.98546976 2.1623037 -3.580034 -4.8487263 0.95686287 -1.9998243 0.53754497 2.2738817 -2.6781292 0.5217959 2.1508896 0.91488236 -0.21425635 0.4801093 0.18995237 -5.5947843 1.7166834 -2.2407951 -1.0978625 0.3214976 -2.3551176 0.7541575 -0.2414635 -1.596635 2.587654 -0.45586887 -2.236225 -0.96384025 -0.83481205 2.458601 2.2164757 -0.07626025 2.5491223 1.0408643 0.654648 0.72969276 -0.89884794 -1.5552887 0.46089524 1.6091875 -1.8783855 -1.9772571 -1.5084004 3.351072 -2.5970674 -0.86776155 1.1526406 2.3325763 0.62580407 2.2649598 0.6118504 -1.1496626 0.5152228 -2.1238022 -2.7888212 -2.6524782 -0.48566353 -0.03353475 0.7434042 0.3781787 0.52451265 -1.0775051 1.1020437 0.033224925 1.0843976 -1.6497027 1.9854518 0.84887433 1.8560984 -0.06956869 -0.073390394 -0.7405952 -0.2608014 -0.6062109 2.1621406 3.4700482 3.4563644 1.5571358 -2.0755267 0.15888394 -0.5614169 -1.1009743 -0.67093897 0.34630054 0.2487773 3.200592 -0.5255043 -0.6888441 -3.5336895 -0.016652822 1.0502454 0.47459802 0.87400794 -0.9148505 -0.038579717 -3.8977504 -0.13559332 -0.8000294 -0.92366165 -2.2816057 -0.8919046 1.596673 0.70420307 0.66335696 -1.4864748 1.2058426 0.5275934 -1.943826 -2.8534694 -1.5801045 -1.7019565 3.2572625 -1.0818702 2.7701182 0.7795908 -0.45908463 1.8323565 0.38667375 -2.4194336 -2.6095715 -0.717103 2.538423 -1.2836652 1.7969183 1.9760386 0.35499775 0.6402695 2.240792 0.0029530227 -2.9277153 1.6287571 2.5895224 1.3425575 -1.075092 -1.233181 0.511914 1.1652665 0.6888808 -0.14514458 0.6727109 0.42331433 3.989417 -2.8493056 -1.2514983 1.9396124 -3.2348368 0.33983952 4.2624297 -2.2977812 -3.6036375 0.07435987 -0.61299294 0.50323296 2.2913935 -0.62367564 -0.6658452 -2.8634725 0.74736184 -1.4494703 -2.260724 -0.9029317 2.3054678 -1.8659012 5.8549566 2.1414783 -1.0838372 -1.4653099 -0.6320818 -1.2666905 3.3954468 -1.0102952 2.5932753 -2.0067573 1.9898492 -1.8318484 -1.9153568 -0.07160338 3.0895052 -0.034656547 -1.874853 -1.9870386 2.693811 1.0343544 -3.3472607 0.41822165 -0.3647869 -0.24650508 4.8975143 -0.8051416 -0.50563884 -0.8564093 -2.974251 -0.55592114 1.2134238 -1.3178445 -0.58974475 -1.5253166 0.79005724 -5.0991178 1.3616375 0.44633964 1.2569047 0.68561506 -0.011800535 -1.3360555 3.5022743 0.6826113 -1.7593117 4.240229 1.3820812 1.4478121 2.4224763 0.9424716 -1.1300104 1.4370106 -1.1149714 -1.6006937 1.8694603 -5.838103 -3.1771774 -0.95860374 -2.529386 0.2125248 2.1748435 -3.214944 1.23357 -1.6138719 1.5997903 4.472613 1.1286709 -0.20464884 -1.3357246 0.7443321 -0.0050956197 0.17267734 0.7560808 0.23758323 0.29661986 -2.3187563 -0.50974 1.8310641 -1.8845408 -1.6886827 2.3124945 -0.14630531 -1.6745251 1.1335782 0.63248754 2.3559337 1.6159499 -0.504481 -1.8695801 -0.0017732233 1.38231 -1.191702 0.20820372 -3.0403564 -0.5118868 0.14146972 -2.2738547 2.508666 -2.3331306 -1.5819606 -0.87582153 1.0754858 -0.032591324 2.6016455 0.73027956 -0.4042977 0.41966233 2.5304387 4.4791517 -2.853108 2.060624 2.754855 -0.47279567 0.1427769 -2.6516209 -3.8624763 -1.0109153 3.0887473 0.07850956 -0.7288611 2.324385 -0.6056524 0.7344082 -1.2762301 0.8138338 1.1867965 1.6969876 -1.8924451 1.5014932 -0.7812468 1.0088673 1.3681396 -0.3948406 0.746949	4-chloroaniline is a chloroaniline in which the chloro atom is para to the aniline amino group. It is a chloroaniline and a member of monochlorobenzenes.
49791958	3.8219206 15.425153 4.1116366 -0.7563007 5.6851053 -23.14249 -2.997616 9.159789 13.533224 7.1711817 6.819149 -11.850672 -7.1438484 12.54034 6.616084 -4.3421226 3.5173357 -3.955384 -27.303083 10.469602 -12.1346035 -13.456118 -16.826233 -5.408722 -13.162347 3.0695937 -2.5552075 9.288117 -0.29935652 -10.613049 1.9089562 1.4846284 3.647563 7.4214134 18.710674 0.14691757 0.12443888 11.3726 3.3010724 -3.902659 -12.662969 3.8128943 -3.3113928 -3.5938213 -8.470457 0.9951375 4.2085423 2.0405293 -0.42984742 9.839746 13.592016 -4.5567465 10.002408 5.2231894 14.881346 -3.851205 -3.2840974 -0.031115841 -8.800037 -6.520338 4.027353 -7.1933947 3.9174497 5.7858267 -5.5821586 -0.40493804 4.0346355 2.8351526 2.1213605 -2.2444859 1.2681053 3.4595413 -12.505172 4.42601 -0.21601161 -0.17368507 -15.793286 11.162564 2.1317222 3.8605764 -4.3712254 -8.318186 -1.3402642 3.7722769 -0.36709404 0.42028567 13.620188 4.590477 8.769086 -7.7718973 -2.837408 -3.3118827 2.8551285 -1.2678944 -5.6187015 -1.7688624 11.639043 -0.2304112 2.4760046 -2.3968341 7.284472 2.7444625 -13.591139 0.67895323 5.7166867 -0.68661356 4.993616 -0.89235544 4.7065 10.476601 -10.488651 1.5070306 -1.200114 -3.7491055 17.86582 -3.9184089 -2.5446918 0.5485766 15.529986 8.050142 14.967974 -1.3660989 -21.673368 -0.99583554 9.870137 -18.448765 22.743477 10.556504 -5.943784 12.73228 3.03916 4.165541 -13.74459 15.331563 24.85156 4.11322 9.282468 -2.4866993 16.889088 14.835554 -0.25154328 -3.009406 4.1231465 8.34747 22.180368 -8.682843 -4.940679 21.238308 -17.347359 1.7991287 14.004668 2.8156438 -19.076927 -0.46354082 -2.164726 5.8280125 17.690353 13.833558 16.801125 -6.71435 -10.403298 0.90712255 -16.25291 -3.9490526 5.7610083 -9.942748 28.805946 7.0454984 -9.864569 -1.9941093 7.7127924 6.2661905 12.172264 -7.486127 0.013214998 -1.8898504 12.194091 4.75002 6.4631047 2.471824 -7.129466 1.8609817 -5.3135643 -5.7100086 7.1888485 -3.6348863 2.0887055 -6.4322977 0.63334686 -5.459154 12.504644 5.293159 0.9691154 1.9823195 -4.74578 5.0016017 -1.199872 -4.949127 -2.8755755 -0.87695163 -1.8630488 -6.032857 8.0655365 13.94743 6.90691 3.8864913 -0.22506955 -5.087875 7.5272593 11.111461 2.7042613 1.2272933 -4.732085 5.9876194 -5.5005984 10.284192 2.016718 6.210105 7.292183 -5.068515 -2.74134 -14.156607 -4.474892 5.7016044 -6.8142767 -12.221012 -5.528173 -4.7476687 5.6109986 -3.2938256 -0.9636532 7.7467713 1.697205 0.25788838 -2.091804 0.77516115 13.838654 -2.5329182 -6.0181055 -5.551493 0.2557883 -6.2557244 -4.6381917 -2.6777685 10.417271 0.6660612 2.0096135 -6.4289403 -0.896959 -4.256885 5.6102395 6.06063 2.132287 1.8590767 3.9718094 11.894985 -2.2616596 -18.230305 -7.1590343 -1.1304567 -6.0021353 -4.129813 1.7883139 1.7240033 3.2924492 -4.8783164 3.1861198 3.9014292 3.6999168 -0.00559029 1.1873124 5.955304 7.1309705 -3.9237053 19.567556 9.041371 3.5512397 -10.775896 2.488157 6.477694 5.924412 -8.34221 -3.3953695 -0.8029932 7.9119844 -12.0286045 -2.5748706 -9.089557 6.4016323 -3.1075478 6.57795 -2.1210196 13.35531 -5.3082914 4.549701 -11.00539 -5.347247 2.0746732 2.803427 5.3792915	ADP-D-ribose(2-) is a nucleotide-sugar oxoanion that is the dianion of ADP-D-ribose(2-) arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ADP-D-ribose.
72193643	0.18858835 5.57335 0.9391004 -3.5099945 -4.4458017 -11.863138 -3.5756516 -1.574761 2.6088843 4.4247646 10.401638 -7.37932 -0.111427575 9.682223 6.166156 1.9411138 8.499833 -1.7939336 -15.710675 10.038916 -1.9316881 -10.455513 -1.8848621 -5.5339446 -4.855183 -0.14579417 3.2951384 12.06716 -1.3724235 -3.6985452 2.309362 -3.577508 2.3799515 7.181968 8.101428 3.3896852 -0.5382222 6.3704734 0.76601416 0.1601051 -5.217082 6.1309867 1.611222 -5.415755 2.5180407 -2.4968586 3.4088793 -2.6163645 -1.0367653 7.1400146 8.068183 -3.4078617 2.6657772 2.8246083 3.1827946 4.368288 -4.8597565 5.4353733 -2.3718572 -2.2190397 0.6713615 -3.3394551 -3.214002 9.749582 -3.5483167 -3.2092602 3.4497132 1.6113105 1.7376208 -2.0728965 2.6731632 0.43915382 -6.702091 2.1412437 -0.9274999 -3.7586627 -11.081927 12.184877 6.9934525 9.088619 -4.531852 -6.7168527 -2.4191098 3.4455068 3.707994 -4.5283923 -3.9933832 -3.464129 10.272467 -2.737395 -0.634235 -3.1425612 0.7903078 2.4910848 0.6274625 1.8897207 5.1537514 -1.0862792 -4.9091806 -3.0202549 4.72586 -6.6493025 -9.114518 -3.156153 4.0837 4.2501507 -2.9736068 -7.47643 1.1802695 3.764764 -4.5814977 1.9520521e-06 -1.6957984 -1.4030054 10.617753 -4.2253823 -0.8051592 4.3065257 4.2542996 5.377844 4.878837 0.042341705 -3.9043102 -2.9230983 7.7084246 -11.43227 7.8233128 6.8080754 -8.530349 4.7121887 0.28716558 1.7261745 -14.078791 4.689637 13.456988 4.910785 1.494489 -3.2165556 10.007055 10.321325 -3.9369934 -0.057592973 -2.5869272 2.3602552 10.821364 -11.47186 -6.5612946 5.437148 -3.9895911 2.3134742 3.8438244 1.5957464 -12.260955 3.0681047 0.91892356 5.8533545 9.351196 3.901651 7.753666 -6.9405603 -11.121727 0.33690313 -2.6191397 -0.4150289 4.804394 -4.134271 15.098093 8.806551 -8.726128 -3.808097 3.1927557 7.3142858 6.089057 -0.5932611 0.38659272 0.6150652 8.433813 7.3834867 -4.758896 1.336221 0.10331328 -2.1700916 -11.236326 -0.9557389 3.7445445 -2.744193 -5.8351784 -0.01160229 0.42422697 0.63383937 5.3066654 2.987902 5.1926427 -1.2066486 -0.1159631 4.5162096 8.272046 -2.244461 2.7177637 1.2454163 1.9767077 -0.5740364 4.704923 6.461788 2.2829368 -0.83929193 1.3059704 -1.2726376 5.385313 5.541759 0.52281845 2.3113174 -1.9446125 -3.8514655 4.600742 1.5072051 -1.1690787 -0.28920355 2.379712 -0.81166935 2.8168392 -1.4962202 -6.587689 4.499748 -6.3793178 -2.9121685 0.17542067 3.3555748 1.305386 0.04914377 5.2651544 8.115532 0.014172822 -2.1649942 -2.6589828 1.1359241 0.4301333 -0.7229918 -6.3008294 -6.662684 -1.2433177 -1.3461992 -2.1827345 0.6530856 2.4696083 -1.1656168 -1.4590275 -0.090120174 -3.2451706 -0.50126654 2.4669158 3.5033207 0.20690905 2.6313775 -0.76423657 0.93005234 1.540466 -6.2120113 0.70812637 -1.2912762 -4.5837693 -7.18958 -3.9758158 0.6211192 -3.834722 0.06389709 3.4049656 1.6019397 3.534309 -0.14164478 2.1265838 -2.292038 0.06328189 7.415971 7.3602514 1.2747915 1.1000322 2.054984 2.6590488 -0.45401755 -8.795228 -2.732029 -4.8268213 4.387538 5.204488 -6.124405 2.1437926 -2.0977957 6.0965343 1.4887959 3.1253178 -4.523461 11.579754 -1.4246502 0.23090944 -9.699132 0.10624373 -3.7094405 5.888253 6.9212046	4-O-sinapoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 4-hydroxy group of (-)-quinic acid. It is a cinnamate ester and a quinic acid. It derives from a (-)-quinic acid and a trans-sinapic acid.
67069	-1.5362682 2.7637064 -1.6461036 -2.0138557 0.82737577 -3.1925197 -2.8150327 2.3418632 -1.6734104 0.46733433 1.7289588 -1.8459218 0.6043875 1.3972476 2.0351527 -1.2498648 1.327631 -0.4222233 -4.067305 3.125033 -2.312335 -2.4790328 -0.46030012 -3.8854222 0.2901445 -1.3298702 0.5288895 1.931468 -1.0233829 -3.7903447 -0.30490828 -1.2125559 1.1573279 2.8019261 0.53214324 4.097442 1.7531838 2.2612448 0.39783815 1.0109935 -2.220121 2.4183047 1.0057659 -1.506478 -1.4534464 -0.7708563 3.1185977 -0.92438364 -1.1929247 2.669455 4.135072 0.13434513 1.426342 1.837902 -0.50893307 -1.1170378 -0.317066 -1.4649333 -2.202597 -0.22401169 0.68350136 -0.010176599 0.86595434 1.4133191 -1.9680209 2.627132 -0.046453092 0.7520076 -1.1755569 1.2326847 0.52301186 1.6379776 -2.570613 0.37640345 -1.7742025 -0.114708625 -2.773854 1.7204227 2.6888099 3.986209 0.15153165 -1.8036 0.45535666 1.7541823 -0.5726721 -2.1062713 -0.6394476 -1.2332999 2.7998087 0.1590647 -1.2697217 -2.4912252 0.06301023 2.4637733 0.8093746 0.5614359 0.6830836 -1.0396343 -3.5035892 -0.09687175 -1.2000601 -1.5353527 -2.6014576 -1.344961 1.51962 -0.027226463 -0.57049435 -2.5746717 0.26858124 0.75768065 -1.2977773 -2.347819 -2.7015338 -1.2904153 2.2334864 -2.330649 2.2328358 2.4072957 0.15697345 3.2201898 0.84239393 -0.80258983 -1.8570153 -1.0495135 3.7974153 -2.6639495 3.4467833 2.0382202 -0.28092316 0.7980211 3.0129232 0.8767249 -4.271371 2.8474638 2.3918765 1.1532402 -2.134604 -3.4320734 2.2639601 3.3299901 -0.5370149 -1.0808501 -1.0361359 1.3385358 4.768947 -4.3369684 -1.2505506 1.5032481 -3.0400665 1.1464995 3.578509 -2.6394157 -5.1591234 1.7612723 0.4935497 -1.005983 2.3508558 -0.72623783 1.0529383 -3.9348838 -1.8561509 -1.2628484 -2.6295888 -0.54805166 2.7282844 -1.7242205 5.213761 2.6099422 -3.0078583 -2.3434303 0.033369742 -1.0498867 4.031043 -0.21457501 1.7745548 -1.2173046 2.7896037 1.4312437 -3.1034923 -0.8471057 4.0409126 -1.1735189 -2.2428253 0.5585622 1.6862568 0.45270157 -3.460798 0.89296746 -1.0308328 0.14502624 3.4364572 -1.3743762 -0.20736696 -0.94953394 -2.3152738 -1.4620713 1.8632232 0.026356101 0.08278199 -0.71071947 -0.7996619 -3.840205 0.57048714 2.9219468 -1.169401 0.418556 1.7333817 -0.7742834 3.4727068 2.3661358 -1.0131819 3.6295888 0.6517787 0.705476 3.4324327 0.50412023 -2.4370635 0.5626515 0.16071393 -1.7763972 0.7078695 -2.2265267 -4.257288 -0.7385918 -3.7449985 0.68295115 2.8623857 0.27238438 0.4863995 -0.9808809 -0.2386243 4.820238 -0.5105583 -1.2932016 -0.6179219 0.34211093 -1.369142 -0.23090202 0.21981233 -0.17439409 0.14176619 -1.094904 -1.0278217 0.27325818 -0.52921003 -2.4267223 1.822089 -0.052658923 -2.8382127 1.3967823 1.7053269 2.5676239 2.3988945 -0.8563488 -2.7283912 -0.15713495 2.6326 -2.6594942 1.0746216 -2.7747276 -0.7178099 -1.3221865 -3.0526419 0.44231483 -3.087184 -0.6422982 0.19096234 1.3225847 1.2463205 1.977968 1.7948676 -0.48548985 2.0681267 4.358346 4.2888055 -3.2150447 1.4271519 2.3704271 0.1894213 0.12528607 -3.6431906 -2.8202345 -1.0438648 3.2829866 2.272785 -1.2743312 2.4650981 -0.35938197 1.6762336 -1.123008 2.836949 -0.35171962 2.992517 -1.5466659 0.37811172 -3.0858636 0.6941134 0.5911357 0.44505668 2.7941518	N-methylanthranilic acid is an aromatic amino acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is substituted by a methyl group. It has a role as a plant metabolite. It derives from an anthranilic acid. It is a conjugate acid of a N-methylanthranilate.
6918303	5.3180366 6.6663346 -3.7817347 -2.4762506 -2.4210188 -2.6779406 -8.886627 1.0092465 -2.653806 2.2313702 4.028197 -4.8396215 -2.3003366 9.814963 -0.7075989 1.6146464 9.1162195 2.3413455 -4.189367 5.8484073 -5.226966 1.7804949 -6.413735 -5.5440946 -2.5602126 -0.6427742 -0.23748258 11.667824 -1.8111699 -1.6961039 1.5057765 1.5742506 1.6436034 5.294371 5.706894 -1.9748023 2.1349173 2.3514786 -2.8010228 -2.8595908 -4.996911 0.7868678 7.0757303 0.08999332 -0.47439533 -2.3392735 5.184129 -5.027128 -1.0530418 0.5669444 5.095252 -1.9055461 1.0452784 -1.1765592 -3.6235352 2.7119813 -1.9064664 0.34813607 -4.9754057 -0.90184075 2.6277165 -1.6017448 -2.7185147 5.886884 -1.4160626 0.39798558 -1.4057752 2.455202 -0.16951796 0.8136577 -2.340577 2.6502142 0.16227835 -2.3183103 2.1797562 -3.8817968 -0.9822595 11.104562 8.1375675 6.786309 -3.874222 -4.575836 0.30588967 7.163264 1.8437341 -7.6273856 3.3366876 -4.2194753 13.11121 -7.7851515 1.0411109 -4.600729 -4.342337 1.0989597 -4.8845315 5.975248 -6.093348 -1.4339876 -4.7443347 0.9937456 -0.41555297 -7.6018634 -7.9362736 -0.84780073 7.422383 2.1715705 -3.2476718 -4.528523 -5.316034 5.6048923 -1.9261609 -1.6071229 2.683255 -0.22548047 11.285011 -8.1250925 0.019478545 1.5548576 6.6961765 5.6476583 -0.7711143 0.4366323 -4.9225807 0.6704643 7.362949 -7.011144 8.319934 4.7851667 -0.2877003 5.2490797 3.3053784 1.0320622 -11.609701 4.577156 9.695908 2.3146007 4.195542 1.0013133 1.2835524 5.944053 -2.043329 -1.0663693 1.9502056 4.634515 3.2414043 0.5066123 -5.6376414 7.715326 -3.6307335 2.1236014 2.4963036 -1.6444619 -5.9321713 0.68169695 -0.7061498 -2.507593 4.255815 1.5087662 1.9068546 -4.5638733 -5.38881 -1.697042 -10.104707 -2.6015587 -4.4682555 -7.359299 10.747499 3.3922899 -1.7511802 -5.037624 -5.750328 -1.5632119 6.097982 -2.0966475 0.22160049 -1.9009084 -2.4987946 4.3631816 -4.233299 4.4864426 4.370843 1.5118291 -4.061658 -0.40844733 4.6695213 -2.4866936 -0.12171696 1.5078313 -1.0768931 3.0520942 7.5291977 -0.03906559 3.4636889 -3.1143038 -5.2803617 1.339559 2.1306124 -2.1615765 0.43384022 3.552949 7.2504067 -4.2807746 1.8402166 2.2751667 5.004747 5.5528092 2.7457254 -2.6949341 1.3246596 5.3419876 2.4468071 2.0757523 0.27979353 2.3864012 5.0627165 2.038073 2.205588 -4.5491376 -5.5011454 0.050840527 7.1531897 -9.648499 -3.227027 -6.053892 -3.5285125 -4.1033688 0.44488958 -5.608088 -0.6740879 0.71806675 -1.4481319 -0.14453626 5.2508364 0.5588844 0.3810451 2.7765899 -0.9477781 2.7039354 1.6856284 -3.1522875 -2.9311361 -10.564929 -7.5624566 1.1519973 -5.410468 -2.5618117 2.6512296 3.5978372 -4.873961 -1.7133836 6.2237773 5.3946924 5.9755936 1.0753834 -3.9305446 3.9092627 5.531702 -6.994749 0.45973995 -5.1532 -4.750883 0.34054792 -6.400677 1.3014532 -9.619167 -3.7974792 -2.5441964 -1.1392263 3.9397695 5.684789 -0.15449364 -2.3589728 -2.561737 6.933488 10.438664 -5.667304 -1.4844904 -2.7082844 -6.6172805 -5.8828835 -10.568928 -6.4736686 -5.2101483 3.361048 0.69912916 -6.754181 -3.1907759 -1.7229023 4.27106 0.7392853 -0.90942 -2.4408941 11.02896 -2.4784234 0.77329 -8.506645 2.2909312 -2.7773051 -1.005035 6.156764	Palonosetron hydrochloride is a hydrochloride obtained by combining palonosetron with one molar equivalent of hydrogen chloride; an antiemetic used in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a serotonergic antagonist. It contains a palonosetron(1+).
5281381	-1.8358699 4.6526885 -1.9330158 -1.0737478 0.2796028 -5.930936 -4.2594523 0.83180445 -1.8017231 2.718522 3.291423 -1.8485695 1.3271073 4.856673 4.2395644 0.038811397 3.927505 0.67164177 -8.125447 4.2680283 -3.0181768 -3.5167594 -2.710028 -5.2097087 -2.0839658 -0.2217975 1.1068957 8.304712 -1.614367 -3.1368208 -0.35195538 -1.2762609 2.7617502 3.2601562 4.8953924 3.3288457 0.77639675 3.3839679 -0.8992371 -0.5635375 -0.23689675 1.25952 1.2793839 -2.35575 0.10896979 -2.3956995 4.1432786 -0.9033622 0.45634264 4.8131924 4.637297 -1.8003571 4.510957 1.970438 1.0051548 -1.1380414 -2.0326443 -1.2875594 -3.7359357 -2.5100315 -0.69146407 0.12621896 0.29217574 3.8759856 -2.4890296 1.3859661 -1.5535997 1.179946 0.40647596 -0.6281166 0.19696328 5.2959957 -3.497286 -0.38617414 -0.90622365 -1.0801281 -6.4236207 4.313003 4.1993985 4.2615175 -0.7375262 -0.33622858 -0.16783613 3.6149209 -0.40138364 -2.837468 2.5190713 -4.28668 6.0992136 -1.9794489 -0.49618766 -1.1026908 -0.3108631 2.1547554 -0.17648599 1.0761088 -0.5409018 0.3324164 -3.464683 -1.729043 0.5950559 -3.712014 -6.4081316 -2.4177341 4.8658323 0.8204412 -0.6816251 -3.8119342 -0.056328133 3.5732636 -1.4240756 -3.8229072 -2.3910518 -2.186608 5.992524 -6.9243183 2.011859 2.9445465 2.685995 6.5915823 2.6965039 1.0039015 -1.9003267 0.49085522 6.5361285 -7.425698 6.623597 4.16862 -1.7622001 5.2362323 4.5460525 0.7135965 -8.300019 4.907347 7.6549573 2.2226977 -0.4785168 -3.5413961 5.613378 8.411535 -3.6325202 -1.3613098 0.38816375 4.9156427 6.5065727 -7.167648 -2.2148173 2.5998461 -7.2358427 3.4374514 2.5289147 -0.7629258 -10.237768 2.2162838 0.5291097 -1.9142379 5.7635813 1.219196 3.5322063 -6.8759575 -5.1423197 1.5691912 -3.2786083 -4.564392 1.9364997 -3.3022559 6.548409 4.5707893 -4.290724 -2.382128 -2.4507575 1.9253644 3.6237557 -1.3385363 0.16637786 -2.530777 2.033288 4.250965 -2.8597882 -0.97192675 4.114609 -0.5857334 -3.9179711 -0.054781087 4.600955 -2.623452 -4.090614 0.91484237 -0.89331037 0.76631904 5.050293 1.2530692 0.52127385 -0.73117197 -2.9627433 1.1228323 4.9576273 -1.2561692 0.1680034 1.0100087 3.8477843 -6.1089044 3.8634272 2.8506613 0.31203592 1.0209088 0.94133896 -0.8564479 3.3447168 3.1002111 -1.8176316 5.0635276 0.50164586 -3.1547873 4.711614 1.6727406 -0.65963256 0.9705693 -1.3074015 -2.4472144 1.7272145 -3.1775403 -3.0296755 -0.6832671 -5.359256 -0.47075638 1.0930564 -0.7086341 1.0999352 -0.35413697 0.10000895 3.5126123 0.88742656 -0.7295847 -0.8571949 -0.07289618 -0.7905368 -0.4072986 -1.7939285 -2.2616155 0.38273153 -3.0912971 -2.3216455 -1.3766786 -0.1912671 -1.0941747 0.91799873 0.7936811 -2.0798802 2.6343188 1.9625504 3.688141 1.5831965 0.9988129 -2.3532507 -0.9902711 3.8932173 -7.1003885 0.28199425 -1.8634592 -2.314451 -2.7257166 -4.4706945 -0.44850856 -6.202625 -0.026357487 1.7842361 1.3000287 2.7110898 1.1641476 0.54122704 -1.7385861 -0.1844949 6.3349543 6.3141837 -1.9990715 3.1136386 1.8153011 0.48488072 -1.3512895 -7.0764084 -3.1562138 -4.752184 4.1038647 3.6300032 -5.7546644 -0.23102255 0.057897657 6.7943482 1.4223957 2.619217 0.111983575 7.267741 -1.1536092 -0.156904 -4.5318956 0.87520623 -0.2997622 2.796128 3.506076	Chanoclavine-I is an organic tricyclic compound that is 1,3,4,5-tetrahydrobenzo[cd]indole which is substituted at position 4 by a methylamino group and at position 5 by a 3-hydroxy-2-methylprop-1-en-1-yl group (the 4R,5R,E diastereoisomer). It is a precursor of the tetracyclic ergolines agroclavine, elymoclavine and lysergic acid amide. It is an ergot alkaloid, a benzoindole, a secondary amino compound, a primary alcohol and an organic tricyclic compound. It is a conjugate base of a chanoclavine-I(1+).
5283155	4.300236 8.450972 0.91297406 -5.8939266 -2.1332955 -5.5688057 -5.9149027 2.926286 -9.151523 6.796999 10.259041 -6.557392 4.5646963 2.34288 1.8707504 -4.174144 5.1697063 5.3093424 -12.640519 3.074693 -2.22566 -3.5091212 0.0037246644 -9.597647 -5.6070037 5.09512 3.9583032 11.324536 -5.70485 -6.5700035 -0.49336255 -4.4288697 -3.2485838 5.324271 12.322355 7.70898 -0.34396598 7.809348 -0.6072803 5.3272414 1.4314718 -6.953695 -0.95478296 -0.7222692 -8.396727 3.512879 -0.6256851 1.7926899 -2.5416882 3.1350594 7.148927 5.724908 6.0353756 5.919883 1.3013649 -4.991196 -1.7676301 1.0076314 1.6705422 -5.1105766 0.6740815 -9.100688 -0.41096452 10.876933 2.7095 0.81637365 2.418826 -0.62136596 4.6511636 -8.230799 5.18914 -0.9482788 -5.5010977 1.5673717 -1.4909941 2.7187154 -4.1971073 7.654448 3.9017706 2.9656997 -4.3709083 0.5649764 2.5507598 10.183268 1.572181 -1.9596931 -2.1494083 -0.5297537 10.392012 -6.748165 2.9004622 3.064487 7.5362463 -2.0608573 -1.2951673 0.9138492 -0.95994586 0.30937266 0.75239104 3.38223 4.407906 0.73720235 -6.009134 -2.3732336 -5.99736 5.82893 -2.1144779 2.1332085 3.993038 6.1494064 -4.99707 0.62872636 -10.860472 -5.138836 -1.457363 0.840887 -6.874605 7.4812465 5.657702 9.700582 11.837364 0.80563706 2.5940692 1.5132829 7.5544424 -16.264032 8.33145 11.920795 -4.8454103 8.172347 9.78206 -5.6848145 -4.3281603 2.0368438 7.7971573 -5.553107 2.4314442 0.5065866 12.305994 3.2400928 -2.89084 0.8636642 2.7641404 5.2867885 8.549092 -14.921763 -4.3198137 8.192433 -7.371345 -1.0657662 -1.4943666 -2.665442 -10.134781 3.530234 -0.90461296 0.29126027 0.30752364 9.002226 13.48827 -2.4478798 -10.67765 6.5769153 -0.4198702 -5.2841682 8.374287 0.6908635 3.6347716 9.401485 -3.0017166 5.307017 -0.11174806 8.873035 -0.8010397 2.8672202 -2.2385108 2.9545953 12.212952 3.6963754 -6.700608 -6.2045608 1.6616473 1.6887689 -6.940425 -0.065024234 7.0613446 3.6705723 -4.705327 -2.0465071 4.0176206 6.827553 2.7968316 11.156951 1.0064108 -3.2659485 3.5954282 5.677117 6.5433664 3.6062534 6.1253123 1.9886951 0.17395034 2.061177 1.6384996 -0.28279662 2.7189798 -4.691156 1.091993 -5.033985 4.1155257 -2.2261882 -2.0040166 3.0904143 6.9333496 -8.572887 4.524226 -3.854348 -0.24154045 -6.3796835 6.5943456 -4.0811048 -3.2439399 8.885175 -5.1032276 4.594867 -14.927571 4.360044 -7.6366777 0.11996864 -4.154397 6.0090003 4.037934 1.8235583 -0.25301617 -4.4256253 3.0437534 -1.6999801 7.671483 -3.3919744 -7.180098 -7.205595 -3.604855 -1.8092982 1.9072871 -3.4731789 1.1306239 4.804866 -2.7036743 -0.54769725 -4.806112 9.897631 8.151923 1.3910131 -0.70724064 2.783234 3.0045838 -5.799203 9.726538 -2.3329296 -8.401613 -5.0892706 4.686301 -5.519284 -3.973064 -4.0895677 2.141141 3.3535073 7.9559426 -3.9255617 7.8647585 -2.7073774 -4.3539753 -2.330801 -0.0657295 2.1121225 -0.57880414 11.677722 -1.3891664 1.7656802 6.5866566 -4.813381 -7.7550144 6.0046296 -3.1270776 2.0433435 7.4929295 6.119622 0.6636585 -2.8751795 7.6519957 7.356863 5.791859 1.5369927 4.913967 -1.7732517 2.3842225 -1.8292562 2.0109565 1.8674308 2.6110177 2.1978621	12(S)-HETE is a HETE having a (12S)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds. It has a role as an angiogenesis inducing agent and a human metabolite. It is a HETE and a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a 12(S)-HETE(1-). It is an enantiomer of a 12(R)-HETE.
9255	-0.45388538 1.6910745 -0.62357277 -0.68253165 0.09468886 -1.4155204 -2.6146243 0.9163569 -0.6735419 1.5725265 0.8401296 -0.7188368 0.38838077 0.51208246 1.3240075 -0.7427954 0.2688503 0.17859453 -2.3006127 0.9116897 -1.3376911 -1.0054286 -1.0560951 -0.74301285 -1.0987079 0.19968987 -0.99233633 1.4689931 -0.4566127 -2.010776 -0.021285847 0.09188374 1.0523393 0.8963468 0.6174958 0.13482077 1.6166555 0.59350675 0.40041396 -0.79213035 -0.9042699 0.70464545 1.8701833 -0.44332 -0.56482697 -1.6843123 1.6857418 -1.684833 -0.78310233 0.5282417 1.9189126 -0.24373028 2.263454 0.14693129 -0.2002887 0.8045424 -1.4419448 -1.091991 -1.5121949 0.22457978 0.7132199 -1.3070503 0.25644487 1.656712 -0.21913974 0.070977405 0.18081419 -0.32478544 0.44707066 0.26834553 -1.1010346 0.9662993 -0.46988088 0.23389013 -0.77642876 0.6813915 -1.3927743 1.8662586 0.43267062 1.2262317 0.8161611 -0.31322426 1.7494056 -0.13266347 -0.8095273 -0.21969867 1.028546 -1.0626267 1.993164 -0.45052847 -1.0791806 -2.070881 0.013760492 -0.15910041 0.0291689 0.056969292 -0.47214705 0.9495699 -0.7533703 -1.2228585 -1.6351601 -1.0924132 -0.9743009 -1.5581934 1.410122 0.8183439 0.2084094 -1.5361207 0.26416284 0.0013208687 -0.6436723 -0.88671815 -0.9457331 -1.1298412 1.8143611 -0.9499263 0.4747738 0.3857074 1.1723962 1.4194922 0.18828467 -0.73370624 -1.5078719 -0.22471517 1.9458963 -1.9198571 1.55787 1.0802441 1.061947 0.6442235 0.7082108 0.50816095 -1.349534 0.9015672 2.1083052 0.6296941 0.005493149 -1.7685918 0.27371776 1.3088478 0.38741982 0.6764517 0.45704097 1.1440516 2.0611598 -2.3364866 -0.06286308 0.5050625 -2.463307 -0.0009311298 2.1275198 -0.81676966 -2.5860424 0.09435393 0.30190194 -0.5771885 0.64931893 0.19160128 0.5491619 -2.1660614 0.42425853 0.060645062 -1.0581775 -0.4019715 0.33633316 -0.9159737 3.2750483 0.6503961 -1.0855732 -0.8740529 -0.39790696 -1.3070649 1.7864926 -0.16868342 0.68314034 -1.5651795 0.21730357 -0.15569673 -0.66948557 0.36645743 0.71378636 -0.2822927 -1.6922493 -0.69625777 1.081513 0.4092313 -1.462937 0.63890815 -0.71766686 -0.27639782 2.8511784 -0.8157501 -0.28325534 -0.016539507 -0.19281182 -0.97595626 1.4199306 -0.50387686 -0.062037483 -0.49943444 0.44687825 -2.2447047 0.56587225 1.7757987 -0.20464954 0.88574934 0.26074892 0.09101187 1.8124952 1.753022 0.29086497 1.4873619 1.0260777 0.20257382 1.1635536 0.6697624 -0.57874185 0.9875337 -0.45746756 -0.020069867 1.226157 -4.032103 -1.4802814 -0.9673938 -1.0795082 0.2815511 1.6631819 -1.0147561 1.1226897 -0.6224525 -0.23937622 1.8723681 1.8590162 -0.16906267 -0.43587643 0.6992017 -1.0619164 0.9263589 0.7052154 -0.747203 0.16258901 -1.6788119 -2.3345108 0.8058394 -0.057563946 -0.7692379 1.4201038 0.028187469 -1.8622887 -0.68489134 0.9920419 0.63759345 1.2563462 -0.80082273 -0.573192 1.129373 0.59068483 -1.5114774 -1.1993842 -1.1705514 -1.010369 0.56708705 -0.5517924 1.8847343 -1.5705689 -0.9885757 -2.1619136 -0.19005075 0.27718833 1.7184753 -0.54237616 -0.37909743 0.8508067 1.4723527 3.156727 -1.6659656 0.9867401 1.1005571 -0.45075515 0.15485603 -1.4388729 -1.5081729 -0.6115102 2.0026033 1.240054 -1.5075784 0.18404496 -1.0681652 0.7776266 -0.33933353 0.92743134 1.2272147 1.5579011 -0.031193793 0.6673642 -1.0335529 0.7477428 -0.07589032 -0.22566241 0.9522172	1,3-oxazole is a five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH2 at position 1 and N in place of CH at position 3. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of 1,3-oxazoles.
9543238	0.20966466 1.4976349 0.20831913 -1.2275641 -1.6678765 -2.1898463 -0.48912832 1.9060345 -1.37584 2.2190154 1.8053706 -1.0598823 0.5571064 -0.015739843 -0.7251203 -2.2310283 1.4106032 0.69833875 -2.549172 0.51707155 -1.7533224 -1.8318126 -1.5972395 -2.0630057 -1.106641 1.2613411 1.3074402 2.8270905 -0.765761 -2.6008751 -1.6778338 -2.488732 0.27927113 2.3181717 2.571771 1.97277 0.43155178 2.4730403 -0.061626308 2.9230127 -0.64200634 -1.701503 0.5297124 -0.3078715 -2.4653976 1.9143128 0.6024035 -0.120734036 -1.4047518 0.63403064 2.3319616 0.21282765 2.3380163 1.6591313 1.1020026 -0.05972633 -0.16596651 -1.1725795 -0.6387618 -0.29040897 0.48992366 -0.9795011 -0.012367114 1.5031853 -0.7334061 0.7704602 1.1623656 0.064901456 2.2710488 -1.8911835 1.5786791 1.6235694 -1.8268228 -0.20970406 -1.6241874 -0.38058314 -1.2850403 0.22961545 0.34732938 1.1179997 -1.407012 -2.318196 -0.19105944 0.79918545 0.20917168 -0.38569066 -0.6457255 1.4099452 0.11973739 -0.5080241 -0.48510176 2.1400256 0.82256526 0.6396023 -1.1972281 -0.044730633 0.6254857 -0.5424019 0.17537796 -0.74931955 1.0234295 -0.17031334 -1.5713516 -1.4317716 -2.1780412 0.28920192 -0.39294255 -1.0706226 1.2081971 0.8113087 -1.7621912 -0.4397194 -2.909704 -0.23613422 -0.13173562 0.17703396 0.73487884 0.46691176 0.6756413 1.9358464 2.6072254 -0.18298557 -0.16951436 -0.9443946 0.25645933 -3.0295289 2.1264555 2.2280393 -0.5447897 0.7803791 2.345597 -1.0030141 -1.5786401 0.48331138 1.1681051 -0.12500824 0.8797395 -0.5757703 4.271947 1.0643922 -0.42740044 0.0016315281 0.13065049 2.6378002 2.060353 -2.8492954 -0.3129854 1.904532 -1.5504267 0.036675796 0.27324656 -0.03304556 -3.3357575 -0.7186296 0.34159765 0.06636026 2.0997696 0.9164713 2.9105332 -0.66317976 -4.095995 2.210425 -0.27249295 -1.8497291 1.2794268 -2.0614197 0.7650546 1.8904498 -2.0710168 0.99135035 0.4319755 1.5490135 0.26917705 0.4517723 -0.17458193 -0.58150744 2.3806975 1.1176676 -0.5196153 -2.3326533 1.7396487 -0.22587246 -1.4995807 0.8356572 1.2447912 -0.13779457 -1.6089482 0.6943836 0.47520173 1.1998235 1.9894958 3.2860472 0.4718706 -0.16039784 -1.6725744 0.98706216 1.6387132 1.4192077 0.5791244 -0.31778598 -2.6746085 -0.39882386 1.3921368 1.8480097 -0.16962445 -0.33510697 0.7141733 1.055465 1.3298204 0.9412791 -0.80288184 0.70424855 0.69359803 -2.1269553 1.4807975 -2.1727123 -1.1543158 -1.672551 1.482719 -0.15489972 -0.50650245 1.9023072 -1.8951938 1.9192338 -2.8031979 0.49496335 -0.102095604 0.5461951 -2.0606663 0.24566042 -0.23638195 0.09965421 -1.2850674 -0.8843391 1.0689477 0.13145494 2.3022811 -1.8203751 -0.60459787 -0.58775365 0.14169261 0.16559297 -0.2697799 -0.9143402 0.76628953 -0.5513735 -0.34652248 1.3275201 -1.2124561 1.4903897 2.5261576 0.29668763 -0.30883735 1.2534387 0.28605944 -0.80848473 2.7008986 -1.4343574 -0.34310725 -0.99692434 1.1883096 -2.0713012 -0.1633549 -1.134664 -0.35120893 1.1974874 0.94239783 -0.48612034 2.1184087 -0.7796198 -1.5662725 0.2208258 2.0382943 1.8324715 0.5981419 1.462885 1.0449294 -0.19619404 -0.36702943 -1.0181278 -2.5684452 0.57932997 -1.088432 -1.0263908 2.211735 -0.06857323 0.35642397 -0.91807467 1.9766285 1.2486334 2.99135 0.39446148 1.3826752 -0.6077035 -0.38344467 -0.65533113 0.07379452 0.3607845 2.0896282 0.7667438	4-oxobutanoate is the conjugate base of 4-oxobutanoic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 4-oxo monocarboxylic acid anion and an aldehydic acid anion. It is a conjugate base of a succinic semialdehyde.
9547127	6.562789 15.300469 5.786253 -13.86198 2.2142172 -13.118649 -6.807378 11.206339 -8.615777 9.078152 15.147701 -13.876851 3.9555757 -4.1618586 -1.9216115 -7.623024 2.0554245 12.485186 -22.621906 1.9896673 -10.097089 -6.919924 -0.5899271 -23.699394 -8.570325 12.218592 1.1333486 19.79987 -12.295711 -12.761229 1.8307618 -9.88249 -4.876927 12.000439 19.029507 12.310648 -7.271836 26.72888 -3.8892472 10.842579 -4.3728685 -14.939689 -3.8637972 -8.703494 -20.94226 1.7096574 -2.8889897 7.6214733 -2.7755938 12.740284 16.992836 8.069366 13.040034 11.080525 10.890571 -15.049385 1.9002748 -1.2448041 -2.052192 -9.090251 -2.2637234 -21.794533 3.9853535 27.022945 9.264845 1.6842177 2.2370248 -4.2336545 11.498878 -4.4098434 1.1227027 -0.035178393 -12.523653 11.648751 -4.954059 3.1271837 -6.938161 15.169266 5.403777 5.3659863 -13.120595 -2.7058244 1.4491737 13.991598 3.5223894 -1.0003643 8.81963 8.334286 26.604681 -14.463854 4.322563 9.683524 13.488855 -3.246148 -1.2009839 -1.1842684 6.4298124 -1.4213792 12.090057 12.113177 12.786564 9.045636 -12.004028 -3.311573 -17.804195 8.065777 2.6950257 1.2744706 7.6621346 18.831312 -9.956113 6.4186773 -19.07358 -4.160368 3.5508354 0.972118 -8.804368 8.177811 13.3983 17.355967 24.772383 6.311574 -12.4846325 -0.99380374 11.141753 -32.886616 18.410425 25.545465 -0.4299378 17.496197 22.58567 -12.121346 -10.568526 10.777397 19.092127 -6.0131626 8.303737 6.151281 29.096811 4.1378937 -13.089227 0.68273914 0.024249688 10.104732 24.640543 -32.87482 -8.2084675 24.61511 -19.762629 2.9829733 6.6114926 0.6608224 -18.608139 5.3675385 -9.012967 8.305989 12.990733 24.04117 32.8057 -4.901567 -23.568174 5.268572 -12.795176 -14.314301 16.387999 0.2170535 15.760347 18.221794 -12.61709 15.101877 10.468816 18.672577 -0.9652578 1.7063409 -6.1343203 -1.3725666 30.358776 11.168517 -20.677885 -22.534878 1.184961 2.8913393 -10.715921 2.991021 15.0345 9.081867 -2.6451416 1.0428851 10.784023 15.45481 4.5660076 28.07819 -2.8634768 -2.4293535 0.44831198 4.561356 6.59743 12.230908 7.5761175 3.8227925 -13.72944 -1.3071285 8.850914 8.416301 6.327274 -12.099221 1.050961 -1.2018813 2.1982913 3.9208338 -8.057668 -0.68453485 9.286699 -17.854242 -0.40215993 -1.6907248 -10.462545 -3.8582752 22.210373 -7.46653 -8.187159 13.199059 -10.999711 12.053254 -37.011547 3.8431203 -12.492608 2.4660459 -11.521479 12.868548 4.644696 6.765652 -9.6002 -11.357318 3.2930474 0.45384073 25.496567 -1.7569559 -12.593228 -3.0644524 -1.7643465 -4.133504 6.9686112 -7.1726227 8.909501 6.668686 1.1662883 -4.5187483 -6.6260176 18.1689 13.711933 -0.84434247 -1.6342196 2.2386138 4.8360915 -6.571445 13.745121 -17.3401 -13.4188 -6.764057 4.8177085 -12.2206 -1.1116009 -8.995874 13.094824 -0.70240974 3.4962015 -10.721137 15.804696 -9.026036 -9.098629 -5.369584 2.7833467 1.66257 6.0587974 27.85712 -7.934264 -11.990788 15.020147 -6.8893023 -8.703724 -0.14033866 -8.262325 -3.5661407 18.84054 7.4845057 3.8154476 -6.5494576 14.208938 10.656672 16.21444 2.7958467 14.505995 -3.7780695 9.334109 -13.596188 6.920552 0.75081706 7.7118 11.101588	1,2-di-(9E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as (9E)-octadecenoyl. It has a role as a mouse metabolite. It derives from an elaidic acid.
25200495	4.6657057 5.4619145 -2.8650699 -2.01579 -4.6934676 -5.052504 -4.8646135 -0.10316935 1.1357656 7.579942 6.6450872 -6.27429 -1.4597061 9.252695 1.543491 -0.8486744 8.584956 -1.2430643 -7.7292104 4.5239005 -5.760153 -8.615773 -8.587193 -0.84425455 -6.2178683 3.3090532 -0.5321445 12.42428 -0.3730318 -6.8783407 -1.1372457 -0.5804795 -0.40884417 5.1660137 8.112078 0.2824118 -2.196979 5.19068 -3.4469693 2.3205361 -5.20044 1.7962537 9.205643 -2.9894004 -1.3718421 -1.5946381 1.6943055 -2.430272 -3.3348417 3.402062 5.0904803 -4.0179915 4.103786 1.1245803 2.5286312 6.5367074 0.39759547 3.4556065 -2.0842474 0.5539848 5.616279 -4.926488 -3.885442 7.3273926 -2.5264988 -2.261319 2.8945656 4.517725 2.0559626 -2.8924499 -2.2415934 2.107289 -5.468109 -1.7258896 4.053646 -5.020392 -1.3208022 7.636315 3.737358 4.230725 -2.1571286 -4.4200473 -1.376242 6.8554664 2.0524845 -5.338767 3.0361326 -1.5301423 10.507961 -5.636824 3.1179578 0.30257958 -2.6809373 1.3131844 -3.761869 5.835924 -0.97534025 0.33657807 -3.246923 -1.1306719 0.6020053 -9.766948 -8.255585 -0.83296704 3.6149666 2.6359346 -4.4718013 -8.230832 -4.1638947 7.7943974 -7.5287066 2.3430765 1.5536352 -0.82237864 6.503517 -3.002983 0.8703234 -2.484938 3.4600892 6.3609376 3.2036214 1.8070916 -4.305493 -2.6013463 6.2237706 -8.908478 8.009503 4.3247395 -2.630757 8.466593 4.192633 0.53739923 -8.107587 0.61043805 7.8877945 3.8711889 5.6721053 3.7475402 9.194185 6.450301 -4.649693 0.19023995 -0.57305825 5.647785 0.0811348 -4.9833055 -5.251704 4.2295403 -2.6514688 0.19159067 -3.2563424 -2.0023901 -7.77353 0.32416844 2.0876534 -1.1701305 6.310703 3.9363282 5.051247 -3.4044082 -5.790482 2.8933234 -6.5874634 -4.37199 -6.9578915 -3.6415358 6.5473623 1.7060654 -4.9509187 -0.9482793 -0.11412157 2.8480134 1.2974801 1.3602264 -1.920135 -2.8799365 0.08142325 6.4191365 -1.0064564 2.174808 -1.0606784 4.5038595 -8.126103 -1.2060341 5.2873445 -0.7440051 -4.325672 3.130225 1.2075912 2.8744674 7.6297345 6.78753 4.667475 -4.6543293 -0.27759203 1.3920455 7.1100373 0.42168337 0.97899544 1.1607783 0.4076803 -1.467968 5.277045 7.0392528 3.7834682 4.108184 3.3465712 -0.31617796 1.7633561 5.0466866 -0.7265252 0.26583093 -2.055091 -5.586281 4.9435616 -0.03537131 -0.6544288 -4.4340625 -0.56382143 2.5793252 4.784144 -4.8671007 -4.142954 1.5706583 -1.7346469 -5.8431196 -0.039238147 0.31148833 -0.49195832 1.8215414 -0.44417414 -0.82455134 2.8858545 -3.670623 1.7511679 3.0057108 4.4304147 -0.8949922 0.089429945 -7.3180895 -3.1604989 -1.6842662 -5.194881 2.2815082 -4.6555805 -3.4439173 0.9222093 5.3115892 -1.0097259 -3.829638 4.219722 1.1013441 -2.619925 3.0373652 -0.733805 5.577197 6.0172944 -2.525836 2.0857596 -1.0061237 -5.0615115 -0.7022877 -3.9737146 0.82266194 -5.3190684 -3.0693698 1.1749445 -2.835191 4.14528 -2.4455311 -2.0115113 0.5288172 -0.8672539 8.395084 5.5587034 -1.0741336 -0.81332046 -1.0044178 -3.473229 -7.037951 -9.001026 -3.7035513 -0.44393957 0.44447234 1.488311 -6.2078786 -8.189632 -0.72254187 7.9001713 2.9863036 3.03505 -1.2016376 9.896721 1.1833419 -3.0475237 -8.276929 2.7486126 -1.862587 2.622713 5.412437	Testolate is the conjugate base of testolic acid; major species at pH 7.3. It is a conjugate base of a testolic acid.
441348	0.6845501 4.7104373 -2.2381248 -2.467365 2.8483863 -3.2721994 -6.1251082 2.3973672 -3.7499943 2.8682215 4.6143494 -5.431759 0.7701546 1.8539248 1.4031042 -2.458282 2.8601627 0.050384767 -9.754191 3.2520387 -3.5204792 -3.5051801 -0.25563282 -6.057569 -0.62976325 1.8003029 -1.664873 4.88776 -1.0584352 -6.6487713 0.1269553 -2.2910514 0.33966702 6.005597 2.3224835 3.5538826 -0.50024754 7.132167 0.99990904 0.1233666 -3.0799482 -0.52341264 -1.0648043 -5.3636265 -2.120082 -0.33789366 2.994325 -2.9619129 -0.84912086 4.1266103 5.21486 -0.937469 3.3882484 3.4143662 1.0269771 -0.47283953 -0.7818678 -3.8198965 -3.5594125 -1.6884899 -0.9154031 -1.5830948 1.755627 5.030886 0.020555176 2.1410701 1.7422539 0.80352706 -0.9689373 3.92054 0.22940725 0.68618673 -3.9601479 1.2472209 -2.3858054 -0.08936683 -1.6121613 4.3628545 7.1502314 5.05356 -0.23757797 -2.1849403 -0.92175156 1.8046947 0.3113652 -1.5205362 0.9190314 2.7077727 8.157917 -0.9374164 -0.24940507 -0.21687134 -0.6603788 1.4335406 -0.5385309 1.4492981 0.7476825 -0.69236726 0.10674432 2.0685577 0.37648007 -2.0182118 -3.667158 -0.6884913 -0.6856029 1.5199597 2.6503167 -2.8475566 0.26845595 4.0258493 -4.1317987 -1.7880538 -5.953088 -2.0414796 4.847892 -0.30730218 1.8029175 4.41685 -0.38955948 4.6846375 4.1763344 -2.9935737 -4.6255164 -1.51807 4.3376446 -6.430099 6.7919774 3.910322 1.2644737 4.4792128 6.838018 -2.7022758 -6.845493 6.7456913 6.0018673 3.5278807 -0.4912279 -1.1521565 5.2638774 3.3946092 -2.8027987 0.44735888 -1.9441277 -0.600552 5.2064433 -7.5117764 -1.6895591 4.287158 -5.506678 1.896091 4.652233 -2.0928903 -6.290304 1.7050369 -2.4281197 0.25329116 6.1043687 1.1257713 3.165297 -4.2636695 -2.8372293 -1.7322866 -5.9309716 -2.035558 5.649045 -2.462872 8.85525 6.3963733 -4.7268887 0.47111234 2.1026177 2.3342807 5.554749 0.7567038 1.8938262 -3.198518 7.036448 2.3092346 -6.583705 -2.934586 3.345155 0.44382423 -5.3206043 -2.5345883 4.5122185 1.2986581 -5.0682616 4.4002247 -0.01369263 1.0898157 5.026413 2.0615733 -1.193016 1.3701165 -2.5082576 -2.4534438 1.8922402 0.09921569 -0.18348274 -0.19984068 -0.63772774 -6.501105 0.95061797 2.2759042 0.7265644 -0.78882766 0.72381675 0.31543505 2.1410592 2.6861408 -4.6035504 5.805049 5.4206448 -0.55658245 4.196365 1.7893146 -3.0801165 1.3861431 0.45420182 -1.3662043 0.92986774 -5.3472586 -5.4397416 0.971111 -7.1198044 -0.38121143 2.5053606 -3.0114431 2.5178902 -3.182515 3.3697672 6.4197235 -0.9314695 -2.634561 -0.117466964 4.1336045 1.6190526 -0.4172039 0.2447158 1.5799116 1.0190413 -1.4174846 0.87513185 2.364949 -2.1151083 -3.511464 4.6657586 0.2581221 -3.2543743 2.3319845 3.2799838 2.0413284 3.820725 -0.2303889 -2.9674697 -1.6925423 2.7187994 -3.1089623 1.1869533 -5.0114074 1.9676403 -1.0202335 -3.4518478 0.20804211 0.4777226 -0.11144771 0.1710851 0.01331313 2.3998342 3.0927432 1.0067345 -2.204875 3.7378075 4.1090927 8.379613 -3.042047 -0.3374657 1.1244062 0.91443294 -0.6764082 -5.3577366 -5.0158205 -2.076674 3.4962409 3.4674807 0.5323154 5.6771297 -2.460597 1.1089387 -1.111056 2.6165872 2.2680385 4.4561577 -3.3385568 3.9730284 -4.9260073 2.6681097 3.056604 0.73948956 3.2373059	Chloroprocaine hydrochloride is the monohydrochloride salt of chloroprocaine. Used as a local anaesthetic, particularly for oral surgery, it has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has a role as a local anaesthetic, a peripheral nervous system drug and a central nervous system depressant. It contains a chloroprocaine.
24848341	-0.49542513 5.664164 -3.7376401 -1.5147442 0.5922519 -4.5587974 -7.3938723 1.2908144 -6.03823 3.1794355 5.432406 -4.957022 0.7838216 7.13354 3.836056 -1.614032 1.4710326 1.4116777 -7.227155 3.922205 -3.2482638 0.20060512 -1.1339536 -4.3883023 0.013083115 -0.10910818 -2.5786338 6.190045 -1.1599996 -7.8779163 -1.5844132 -2.10493 -0.3688594 3.1913996 1.2259791 2.2130296 2.1867254 3.803945 -3.311953 -1.7967083 -4.002682 0.31807792 5.641283 -2.9840915 -3.6969087 -1.0897076 7.2843556 -3.6738634 0.63705695 -0.6407509 5.268809 -1.815027 4.358637 -1.0647697 -3.742313 -0.6977117 -3.0187166 -4.5342717 -5.2594743 -1.9301137 -0.77391046 0.6325709 -0.13371691 5.206754 -0.67311656 1.6648625 -1.8459332 -1.2793654 -2.6244402 0.92560905 0.033587456 3.21741 -1.7016189 -0.3172716 -1.9587636 -1.7021677 -3.1253514 5.3199596 5.7837505 6.967682 4.193514 -1.4077392 2.2705956 3.3683577 -3.4699008 -1.1228404 3.6753073 -2.4951441 7.935394 -2.116242 -1.7671609 -5.4541407 0.40516314 -0.15492678 -0.40508664 4.1834016 -2.893574 0.73740804 -4.749175 1.1646297 -1.2165328 -4.289247 -2.8289478 -0.00063966215 0.97934 2.367673 0.66500944 -3.7164786 -0.8447968 3.6483302 -1.8940979 -4.8902264 -6.517122 -4.769885 5.3009615 -1.7257067 2.741596 2.6609845 -1.8345327 5.823498 1.0353636 -1.2900681 -3.723484 2.4208825 5.95509 -8.508092 4.97 4.7888546 2.4438848 2.692886 5.777114 -3.9421299 -8.13916 1.9499713 3.9989412 2.7113624 -0.37447795 -3.1511111 0.6460772 2.127327 -3.5730798 2.5218241 2.3408706 1.0003611 9.397362 -3.6928198 -1.7440221 3.9194322 -5.196811 2.0622852 8.267624 -7.408571 -9.396471 1.2991596 -2.346529 -1.846859 0.69628704 0.7983363 1.4609357 -6.4232774 1.2019738 -0.4861191 -7.200029 -2.4392908 1.8883542 -2.106017 9.465858 5.1104617 -1.6866708 -1.0771396 -0.33537784 0.14076968 5.1422954 1.5602775 4.01209 -4.6084137 3.7277164 0.45483866 -7.1801434 -0.058256418 5.9774904 1.1858784 -3.2515068 -3.515664 2.0620413 -0.6966271 -7.351241 6.1285233 -2.8069012 0.43799126 8.30535 -1.0441973 -1.1720328 -1.0043806 -2.595614 -2.1163623 2.1222496 -0.34845364 -0.25753453 1.6974318 4.317387 -8.028481 1.6627336 0.17958465 2.5589583 -0.14454995 0.19212517 -3.8658962 3.549231 0.8257284 0.23470455 5.7968917 3.0980935 2.1035655 3.8634174 2.03098 -1.2726278 4.58947 -2.3823087 -1.8688991 4.636405 -9.402925 -4.001505 -5.066043 -7.9630194 -0.42471755 3.4278295 -4.4648156 1.9578029 -1.3527596 5.6120105 8.321206 3.6047926 -0.63652056 -1.4542397 -1.1773062 -3.3510468 0.5460976 -0.657791 -1.0726422 1.3032987 -6.2020216 -3.776699 0.83443755 -3.3477788 -0.9716972 3.5226846 1.1332825 -4.7444053 2.3440366 3.7748904 8.375955 5.7669797 -0.07115643 -2.7978115 -0.49605918 3.363029 -1.7614124 -1.8632984 -6.7663436 1.4431255 -0.4394509 -7.294259 0.62896216 -4.8407726 -1.0384492 -2.028784 -0.045659617 2.3288467 3.7850804 0.5218735 -4.648261 0.56455636 8.197303 9.96016 -4.920289 2.220812 5.429092 -2.7055907 -3.931242 -6.7200823 -5.9932847 -5.4952064 5.868209 3.2960777 -1.573961 3.2042575 -0.40532875 3.7734103 1.1925014 1.0940555 2.143181 7.203269 -5.3697324 3.2185407 -4.2734547 0.5047551 4.107261 2.6147792 1.4686139	Promethazine(1+) is an ammonium ion that results from the protonation of the dimethyl-substituted nitrogen of promethazine. It is a conjugate acid of a promethazine.
71464564	-2.4058952 3.5341737 -0.38347387 -6.4123893 1.0796638 -7.4702005 -2.8937464 3.9347596 -2.7287345 0.31734568 3.0185056 -5.608537 2.801038 -0.6485936 0.23634736 -3.0096297 -1.5437323 0.48249945 -8.359192 4.8469796 -7.0988364 -4.758171 -3.1088693 -5.969416 -2.7141676 2.563928 2.729413 3.0031726 -4.088246 -6.2414403 0.27159852 -3.0196931 1.746769 4.4440804 1.9336641 3.7561255 1.2161192 4.205661 1.2038884 6.8259034 -3.1382625 -1.0810848 -1.5523565 -0.8238586 -7.49627 -0.8202327 1.6068606 1.0938365 -2.2433186 4.2672477 4.8826547 2.2522626 1.7045381 3.371099 3.743778 -1.4730326 3.1459923 0.15499449 -2.2426932 -3.1383414 -1.7524538 -3.1020358 5.7648706 3.6408095 -4.9389954 3.2525806 2.8767378 2.109243 -0.07037187 1.0042557 0.29603368 5.6259904 -5.9505377 -1.0301393 -3.814483 0.85058486 -4.84605 -1.4160058 1.4114512 6.7843885 -4.200637 -2.5447786 -0.95375705 5.044833 2.8241878 -2.56372 1.8944345 3.0742197 4.397607 0.07990639 -2.9415545 -0.58422935 -1.609259 3.6663382 -0.65455496 1.6724681 0.59343433 0.3658436 -5.394507 0.12971209 1.2814484 1.6267904 -3.6682925 -3.8335755 1.2822803 -4.1173053 -0.8361169 -1.4392763 -1.5318956 4.159663 -3.4811327 -5.4870453 -4.198986 0.6975362 2.5284576 -2.4627957 3.7763004 4.341183 2.7373574 5.114789 2.6141503 -1.6157976 -5.147872 -0.039660618 4.1937823 -5.3697705 8.483739 7.463303 1.3299001 2.300569 8.7350235 1.3955774 -5.7774835 4.8548374 7.072453 -0.20998381 -2.079806 -3.2110682 11.010776 2.4896522 -0.09052299 -2.1787136 2.3666158 6.016339 8.06389 -9.968212 -0.57618606 3.5764477 -7.1348653 0.5140618 3.638237 -0.20385796 -6.8688207 1.0054839 -0.8231307 -0.7533194 6.9829054 2.701045 4.8931136 -4.4761286 -5.544388 1.6083637 -4.0082297 -5.544505 2.264857 -8.50425 8.601986 2.6618679 -3.4108963 -0.73026884 -4.099167 2.0589552 3.8425481 0.12775145 0.6038779 -3.7519844 8.128198 6.2081814 -6.5816064 -8.533933 6.16819 -2.460284 -3.8819382 1.6883029 7.524951 1.1572193 -4.028469 2.2127886 1.7527769 3.725192 10.478024 5.3340707 1.4929212 -4.5285473 -3.206529 -0.12648693 2.064988 1.1464194 0.6805489 -3.6508322 -1.9064459 -5.353995 2.9243283 3.1293635 -2.602631 0.51285815 4.21699 2.9330943 5.7873034 5.3069987 2.385859 2.3468697 1.531697 1.5724375 3.8393717 3.4582481 -6.1659803 1.8284043 1.9621612 0.33653712 0.9358445 -0.38505387 -5.302592 1.1813385 -7.719632 0.4882695 -0.7564955 0.51109165 -3.8780007 1.3557906 -1.89383 3.9451277 -5.5290723 -3.995678 2.904336 2.5540128 2.928489 0.41015154 0.79228103 1.5921667 3.2837927 -0.39464203 -2.2013485 -0.7396212 2.8184872 -3.8565898 0.64648354 -0.45897093 -3.7039692 1.8659921 6.7321324 3.695034 -0.21327323 2.581384 -4.996441 1.3764478 6.396316 -4.986446 1.9589509 -1.0821534 -0.000841856 -4.75945 -1.9864653 1.0878327 -0.5622301 0.13640559 2.5505698 3.2774198 4.9400024 -2.2469735 -1.6313618 0.93632245 2.7117217 5.9316125 7.7951255 -4.553957 0.8652614 0.82195354 -3.3117154 -1.9128165 -3.5730436 -1.2141141 -1.5327129 3.666913 6.7974257 -2.66212 0.90695566 0.91589606 2.7901287 -3.5734203 9.783707 -1.4921515 4.1562905 -3.4707975 -2.3357167 -5.1254287 0.48521924 0.73979867 3.990816 2.192541	Ala-Gly-His is a tripeptide composed of L-alanine, glycine, and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-histidine.
91848441	-2.0635898 9.764977 5.780763 0.36359102 1.2713976 -25.142185 2.3400419 -0.9788821 15.641001 4.5448327 -1.8791751 -7.103972 -12.080434 10.155642 6.1477695 -2.7250438 6.449723 -9.716506 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.205083 6.614306 2.3704212 -6.76058 2.215778 -1.1922061 4.4125423 10.64826 21.612852 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676755 -14.919444 3.7696133 -2.411862 1.9644978 -3.5888467 1.0260633 -0.81063986 7.948202 -1.18456 25.397507 8.108898 -3.349309 11.587836 0.17547329 18.08666 0.9401362 -4.9625025 10.897422 -4.13095 -2.1105661 4.8483095 -9.430394 0.4831769 6.7329593 -6.5756145 -1.121744 4.0510726 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708822 6.0016313 1.5792538 -7.4808197 -18.778944 14.542602 -2.480696 2.2716703 -9.036621 -9.181408 -5.766331 2.772937 5.329706 -1.4109303 12.039173 3.2024045 8.492265 -4.877796 -0.8040017 -1.7426518 -0.47096908 2.4569407 -0.786782 -6.379715 10.572631 4.461856 -0.024191007 -4.3860254 10.695211 -0.51425904 -16.574554 -0.29122794 12.221344 5.652648 0.42368227 3.5835016 2.7334888 3.986465 -8.208828 7.665515 6.616148 -3.5655181 17.857899 -11.711646 -5.8087354 5.242925 13.029786 9.221865 12.117586 3.396108 -15.278109 -4.6969204 5.992447 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.7951474 4.718785 -12.701147 17.519434 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.9626519 5.6210523 4.1253657 26.9303 -7.1906304 -10.440322 18.550915 -15.252853 3.3031316 12.598665 4.5629306 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.48181 22.842836 -5.5613875 -20.946596 2.0220387 -9.382183 -0.96448976 7.034372 -2.9003053 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.4606557 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.6616962 -12.485176 -0.47631443 1.7753136 -5.0790567 5.5634923 -11.128672 3.085444 -2.3031793 8.164759 6.598734 2.4498441 8.263756 0.97093827 10.112076 1.5765296 1.5789735 2.1994355 2.1389039 1.7463208 -1.2668686 6.7114873 15.190016 6.9104986 -1.4055619 -4.076689 0.34784508 -0.34836137 10.170877 3.3217762 -2.3562279 -10.27143 -4.705947 -6.9560127 9.837888 -2.529979 1.103887 6.3642783 -9.171962 -3.1189177 -3.2493122 0.24292327 11.618442 -4.1640487 -12.765195 -11.9555435 2.1107736 6.83987 3.8187387 1.3634398 2.7606928 4.4620786 3.4438949 -3.9811432 0.82010084 14.689736 -0.3664475 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091952 -1.1593833 11.165529 3.496819 1.292162 -8.900146 -2.4786477 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670542 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835398 -7.0151844 3.6926045 -0.10233514 2.2739282 -5.360997 9.611773 4.8704286 10.340719 -1.1075387 0.85023546 1.7847211 0.47953257 0.2612836 18.720427 18.864527 -0.71344286 -8.496692 8.579224 7.490247 2.3269534 -4.9503946 1.59944 -0.84839857 11.90812 -10.640167 -7.5221286 -6.212194 14.596338 5.002859 3.7617486 -6.51844 21.487717 -1.0365297 5.612374 -16.556736 -2.1216745 -4.942772 9.6094475 4.876828	Alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galp is a galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->6) and (1->3) glycosidic bonds. It derives from an alpha-D-Galp-(1->3)-beta-D-Galp.
71306377	6.4534497 3.7502246 -1.8346488 -4.793133 -5.886499 -2.4386873 -3.9186091 -0.66197777 -0.10599622 9.168487 10.28796 -12.19588 -2.6820927 11.257385 1.6608124 -0.44807267 10.808653 -3.8706267 -8.563216 3.477842 -7.9028897 -10.128058 -8.913202 -0.8121046 -10.288466 3.7516277 0.34511665 19.37754 -1.8175077 -8.567088 3.6628752 3.1081505 -5.1512213 7.0648427 13.693866 0.31840262 -2.9124146 4.669753 -8.310993 1.3739723 -5.4193945 0.753628 13.793464 -4.355356 -5.4453473 -2.0064807 2.2900076 -1.2034849 -0.7223164 5.197037 5.892905 -4.858323 4.482364 -0.36596382 1.4819019 8.155521 2.2226684 7.8960657 -1.4071136 -2.0008566 6.6605334 -11.442149 -0.8153489 16.0905 -3.432166 -2.5016172 4.6907783 4.800151 3.0060349 -5.5259914 -8.091026 1.4337815 -10.049211 -2.027285 4.7463083 -5.0248246 0.89183295 11.4125185 4.486909 5.385015 -4.2643504 0.6862687 -2.1127067 10.34179 3.6878583 -7.769695 5.343756 -5.9204054 15.794148 -5.1457877 4.794636 -1.9648912 -3.8760662 1.1481587 -1.7967725 8.950467 -2.8165581 4.946044 -5.4307504 -0.7139079 1.8615367 -10.525816 -7.0424504 2.4620333 3.9037066 7.098265 -9.860073 -8.37035 -6.341104 10.836107 -10.127076 4.262606 1.6964828 -1.3148221 6.1909285 -6.2170353 -0.39705884 -1.3925221 6.0663314 11.717952 4.387343 6.445903 -3.6180587 -0.59927005 7.7593117 -13.958641 11.528416 5.2265477 -3.6979556 8.272523 6.045774 -0.3043794 -11.637543 1.8425395 6.7118754 2.1689541 5.128715 5.3334618 12.606923 5.9806495 -9.234769 0.16137135 0.84393203 6.1401076 0.13090396 -10.046107 -8.057527 6.06845 -5.1586065 -1.1552031 -8.044681 -4.149325 -8.663275 5.2895627 6.4740067 -4.8378496 2.8625393 5.625454 9.026372 -3.861712 -4.189875 3.1557431 -7.504868 -6.985765 -14.103481 -0.36847436 8.581493 3.2221358 -5.3404555 -3.6105926 -0.8759321 7.6744294 -1.6752372 2.3660982 -5.0027604 -6.0328784 -1.35465 10.504407 -6.6442385 -3.2916586 -3.184443 6.745355 -6.8552475 0.7494599 7.704532 2.365336 -4.091056 3.1315162 3.5581474 6.1806073 7.635206 8.949401 4.73075 -9.729618 5.2137175 0.3918627 7.647619 0.51742923 3.6333606 4.5310116 3.9058146 4.2406383 6.5975018 10.329097 4.119103 4.6864595 6.847127 -0.61725086 2.4032574 6.158739 -0.052495006 -4.220219 -8.437268 -9.097296 1.9179771 1.2428603 1.2421561 -3.7609224 1.0314332 3.0438356 5.649919 -5.60028 -6.292843 -1.5831604 -2.1679044 -8.398519 -4.723033 2.0666385 -2.292812 10.528921 -1.85804 0.004613772 2.3405178 -4.381102 4.894286 3.277943 4.9531226 -0.4842375 -1.4245563 -11.058968 -7.7155485 1.7387502 -3.920343 2.3017492 -7.1203017 -0.13934638 -2.123787 7.2252173 -5.4100776 -5.4319406 3.5391264 1.0534348 -2.2107456 3.4326532 -0.85199934 9.27026 6.1204214 -3.206404 1.2003299 1.9130429 -7.212379 3.3968728 -6.750244 1.28036 -2.7220082 -2.9107115 2.210232 -2.7739513 7.1601515 -2.807537 -0.6116445 -5.0899434 -5.215205 9.008695 9.112243 -2.0161433 -2.0594916 1.8772525 -2.1266146 -9.030771 -13.180948 -2.9477885 -0.7995939 1.1969223 1.7205127 -6.021927 -14.110264 -0.60943305 11.717465 5.715521 6.63595 0.44282243 13.986307 0.42707697 -6.776391 -15.667235 0.013665974 -2.735074 0.8089628 6.350555	Cucurbitane is a triterpene that is an isomer of lanostane obtained by migration of the methyl group from 10 to the 9beta position.
3037777	2.7455432 3.493346 -1.0955062 -3.3126333 -1.4242343 -7.1053524 -1.8959157 1.4694902 -2.1787689 1.7188429 2.595979 -5.202967 -0.94379497 -0.95231795 -2.183575 -0.92337924 1.9322653 0.97997516 -2.7512538 4.824413 -4.4181604 -0.992361 -5.6650105 -4.6563873 -1.8959324 1.8228352 1.6457747 3.9562533 -2.227777 -2.1594343 0.46769112 0.5457395 0.8421342 4.0635295 3.556224 0.09475378 0.15362689 1.9879014 0.7360527 3.5917742 -3.2696462 -0.17851877 1.2260518 1.88111 -3.6421764 0.8617377 -0.262693 -0.018158354 -2.1125445 1.2930146 2.1536741 0.9617536 -1.4992484 0.9418354 0.93192095 1.2269827 0.46387467 1.232752 -1.6384459 -1.2794644 0.99643505 -2.6697326 2.6513352 4.362142 -3.9928074 2.107493 0.3251443 2.0769048 0.5244679 1.3284675 0.36682633 3.2876904 -4.235983 -1.5926229 -0.9361024 -1.9477398 -2.250947 2.0516272 1.0950724 4.344434 -4.3069506 -3.2747116 -1.8348885 5.295544 3.5131307 -4.538334 0.5329176 1.5562067 3.9128237 -0.7949561 -0.15168184 0.14358959 -2.926464 3.9641204 -2.3340142 2.3624423 -1.3064941 -1.4555918 -2.158253 0.53052974 2.209641 -0.8933202 -3.630612 -0.9991424 0.5549296 -1.3367666 -2.2736473 -1.161679 -2.2000973 4.1164026 -0.27914494 -1.1549375 -1.5308281 1.8142892 3.0307033 -3.8483777 1.4939193 2.4550812 3.366607 3.7496827 0.32471013 0.17313036 -3.2792425 0.32397324 1.7602288 -3.9286983 6.4341083 3.8637125 0.5287514 1.3816351 4.0297384 1.2755591 -5.630483 4.989176 5.478493 -0.64515054 0.8799665 1.0305165 6.2769713 1.2283751 -1.2794067 -0.8214513 3.2981288 3.4096308 4.8924446 -4.2942014 -3.487886 5.981231 -2.6145544 2.0145943 0.25972235 0.652905 -1.646982 0.12069611 -0.28383166 0.56766844 4.1218114 2.7195606 3.507938 -1.0323943 -4.8717933 -1.2426523 -4.473202 -2.5626364 -1.8231386 -5.7975216 8.368244 2.5133405 -1.7053428 -1.3171791 -2.5853553 0.53332835 2.7446163 -0.398775 -0.92794555 -0.70972586 4.65372 5.230498 -4.8256884 -3.6388516 3.3136687 -0.5838492 -2.9014947 0.98224974 4.4072156 0.851349 -0.51380193 -0.8932163 1.2758839 2.7014742 6.140008 2.8373966 2.6318686 -3.1865592 -3.7790844 1.7346727 1.7732841 0.7225879 1.5067279 0.1304304 -0.5167385 -1.3069153 2.1625319 2.8592603 0.72670317 0.7209562 3.3676486 1.7309657 0.6467522 4.6032677 2.2731378 -0.90569973 -1.1206944 0.8172016 3.4476225 2.1841912 -2.3733857 -3.2391562 0.7595989 0.7065793 2.324539 0.3934731 -2.3322048 -0.08333689 -4.7192693 -1.8209717 -4.263103 0.6749431 -3.8199284 3.8528318 -1.4164995 0.26520932 -3.054587 -0.65431964 2.8087003 2.66025 1.9411702 0.5157309 -0.76590264 -1.0405139 1.3369606 -2.1157067 -2.8869781 0.3116683 -2.2383678 -2.806661 -0.7740578 0.15051843 -4.106931 0.6722561 5.7447157 3.1982503 0.8260667 1.8145133 -1.6262224 3.2891347 2.9016721 -5.4862776 1.7718418 -0.6677055 -2.7972162 -2.4249563 -0.8070788 -0.29334736 0.25140163 -0.82947206 2.6893241 1.5595939 4.7078896 -0.4434027 -2.2681298 0.6068233 2.0530324 2.2833138 4.4117785 -1.9983579 -2.0376134 -2.1815317 -4.7939806 -2.1760998 -3.5824988 -0.9694976 -1.6731472 -0.782736 2.4089568 -3.460809 -0.12202941 -0.5204139 2.3011682 -1.753985 5.781317 -3.3189874 4.285883 -1.8547535 -2.6579924 -5.987877 -0.6350212 -1.1244898 3.0943964 2.9415965	Cys-Pro is a dipeptide composed of L-cysteine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-cysteine and a L-proline.
70788951	1.6412306 4.5371203 -1.0254271 -1.1507218 -8.436898 -6.8313427 1.5844522 0.7702232 3.9415379 4.4982004 6.17925 -2.5082724 2.758204 1.273994 2.7451851 -5.9557514 2.8872864 -4.849905 -14.504667 5.333406 -2.7780266 -8.18421 -5.6820755 -4.1950336 -8.441752 -3.1834245 0.34916323 9.299136 0.66582805 -10.077547 0.20033732 -4.9546947 -1.4724957 7.700158 11.866914 -1.2494216 -0.98037773 7.292208 7.6095133 -0.35522652 -3.738657 8.3340845 0.4795086 -5.9145575 -4.3332586 -2.9357002 0.7515273 2.3961277 1.128561 9.934084 9.305122 -3.7211144 3.959175 5.856573 9.593383 -0.5863274 -2.018133 -1.9940355 -4.523566 -1.8078517 1.3908484 -3.8999496 0.95680976 11.23971 -6.9690695 5.8499737 6.3275204 -2.5698369 4.595449 -0.68809617 -1.1828545 4.480008 -11.011988 2.7052822 -1.5045452 -1.3931966 -14.102388 8.084859 0.6263447 4.972592 -8.61181 -2.6548014 -1.8932515 8.359375 3.153283 -4.257059 3.249009 -1.2241249 11.114244 -3.5664904 -2.0749395 -0.019992545 0.92944014 3.830487 -2.1192307 -0.7555828 11.573808 -1.825838 2.532267 -5.043293 6.2691965 -3.625143 -7.3942657 -1.0740273 -1.2907842 1.8405565 1.2317373 -5.991826 -1.7738625 7.974763 -2.6656697 2.2520769 -4.9687424 -1.981347 4.8198724 -0.18804756 -0.37935764 5.807288 7.128926 6.586205 0.7689343 1.0753021 -1.3462214 -1.8035135 1.9540123 -14.196486 11.256287 9.045213 0.015081003 9.090716 7.286138 -0.6503132 -13.423598 11.60589 11.513439 3.1837354 3.20729 1.2046683 14.247233 9.480575 -3.6967454 1.1295228 -4.044475 3.5159266 13.945681 -13.629521 -4.956289 10.186173 -6.28957 1.1320775 0.90929025 1.7594478 -11.430702 3.3990583 0.8832871 2.746614 9.69189 8.853073 12.466461 -5.7249966 -14.3236685 1.5072469 -5.433124 -2.651316 1.4399534 -5.5542016 17.854343 11.680332 -15.30088 4.5259337 6.9443808 11.91458 2.6015255 7.014998 -2.6653376 -1.652171 10.308145 12.395305 -3.1833436 -5.3516693 -2.0378373 1.8578047 -9.210362 1.0725139 -0.50242656 -0.37266415 -7.1965637 2.4575758 0.9175449 0.4382231 5.689438 9.625653 4.1777935 1.6319978 7.368703 -0.1128352 8.335039 1.5585244 2.7024963 4.205613 -2.1884134 -2.9557557 4.0516973 10.939939 1.3485916 -0.6464069 2.086057 0.3574491 0.49724635 7.5634923 -0.20174095 -2.9139338 0.3533627 -6.189574 3.6116793 7.223815 -3.8796446 0.44892776 6.482495 5.05321 1.179799 1.0518788 -4.609258 5.6853356 -8.846318 0.042131014 -5.6437583 3.4624603 1.651764 5.2559714 5.542397 6.3920836 0.08233532 -2.992236 1.6939617 4.3349843 5.907633 0.19424133 -7.5594525 -4.02034 0.3813078 1.5542827 0.82887787 0.80329406 -0.33128935 -3.0354087 4.3479743 -2.5887105 -6.5806694 -3.7160609 3.490002 1.7756535 0.61455524 2.5237255 2.4547153 4.0401716 -1.6965481 -5.513581 -2.0838418 -0.8120749 -2.5318556 -2.201776 -3.700694 -4.5627956 -0.39120454 -0.67555594 -0.47685668 0.81995213 8.174906 -2.7650719 -2.272976 -2.848424 3.3817797 5.365922 6.7132926 -0.83264214 -2.369419 -2.131471 5.69053 -0.28328803 -5.031183 -0.9016648 -2.3167243 3.9827878 7.0656767 -4.660172 -0.59753025 -3.0056818 4.4084935 3.3764668 9.156905 -1.7070665 11.155071 -3.816522 4.483689 -12.036416 -1.3069743 -1.9102887 1.9803632 3.8282838	Auranofin is an S-glycosyl compound consisting of 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose with the sufur atom coordinated to (triethylphosphoranylidene)gold. It is administered orally for the treatment of active progressive rheumatoid arthritis. It has a role as an antirheumatic drug, an EC 1.8.1.9 (thioredoxin reductase) inhibitor and an immunosuppressive agent. It is a gold coordination entity and a S-glycosyl compound.
129626647	0.7332212 5.372288 -1.0012538 -3.8460085 -0.026711047 -4.3558993 -7.370411 4.1955247 -5.0145845 3.793607 7.6931114 -7.7044444 1.7389649 6.465806 2.1711233 -3.3767538 3.2031384 3.721785 -9.6158905 2.2792196 -4.229642 -1.3549144 -0.17382187 -7.662416 -0.7779659 1.3424098 0.1415937 7.999469 -4.4122396 -4.8603873 -0.73098576 -2.7269506 1.8663331 3.6284008 3.6957815 4.5975785 1.1505734 4.8872766 -0.6679002 2.2005396 -0.9871253 -2.477853 0.7341097 -3.231584 -4.12084 0.4921975 4.3329573 -1.6564592 0.03149476 1.8085759 6.386448 1.3010435 3.6769226 4.1765213 -1.6476052 -3.5483165 -2.598012 -3.9837933 -2.4024563 -2.1981602 -0.67838144 -3.411359 -0.7322767 5.942422 1.6314216 1.4061133 -1.2297816 -0.19532785 0.7051274 -0.18714857 1.1328015 -0.7723626 -2.8480923 1.758883 -1.4181888 -0.71487606 -2.0001829 7.2775483 4.8558574 5.004727 -0.99739 -2.539421 1.8542792 3.997263 -1.361935 -0.63593876 1.2990191 -1.0038767 9.006164 -5.2526255 0.5973757 -1.5994223 3.279039 -1.310303 0.37217808 0.714846 -0.2352001 0.23087254 -1.7930292 2.8999362 -0.41536042 -0.67452985 -5.304379 -0.5741062 -0.903078 2.9563417 2.0607426 -1.4098742 2.1906102 3.5177872 -2.4754035 -0.49663007 -5.8695803 -3.319306 4.2922664 -2.5520825 0.14814463 2.890788 4.233078 7.279245 5.585987 -0.22179498 -3.9712827 -0.40524638 6.425193 -9.089713 5.1777444 7.5636506 0.038315214 3.777557 7.18258 -2.290914 -6.3661275 1.5892705 7.9376307 0.7203703 0.7850648 -2.252921 4.3032846 4.9445257 -3.5699527 0.4027369 0.50175023 4.7293158 9.154516 -8.34529 -3.341634 4.798892 -6.150844 0.19838908 5.8656435 -3.0598238 -11.017264 2.437951 -2.999257 0.2939308 2.931159 3.54861 5.937 -4.974532 -4.4794774 1.5763435 -5.062386 -4.6259136 7.281981 -2.091031 6.9488206 6.026247 -3.3806858 0.16869701 0.78750265 3.2718809 3.4679976 -0.13850076 0.7156322 -0.9760865 6.6513977 1.2104273 -6.6416993 -2.8662672 4.877255 -0.35109642 -4.8676944 -0.9634982 4.944909 0.6024319 -4.6974382 2.1291137 0.15084937 2.5177217 4.600757 3.502222 -0.79405284 -1.5218737 -2.2966177 0.99730736 2.6074295 0.9847285 1.2265812 0.8556741 0.54160404 -5.2826257 1.131042 1.5275834 0.22138612 -0.5985671 1.3130734 -3.5659232 4.7717333 0.7424169 -1.8978086 4.994163 4.2700696 -1.4388232 3.7497075 -0.24356061 -2.1458495 0.3508673 0.9216059 -3.3595123 -0.19273818 -3.1593068 -5.789141 -0.92407644 -10.407526 1.5104817 1.9610369 -3.2678099 -1.1846734 -0.34539917 1.541954 5.119884 1.1992558 -2.6261616 -1.6250513 -1.1786698 2.2012558 0.109564364 -0.785048 -1.5380276 -1.1330605 -6.3708806 -1.9300901 -0.8692605 0.86253494 1.2316821 2.745882 0.5622978 -4.778169 5.2283444 4.52055 3.5340266 2.7081428 0.15038152 -2.2161129 -2.2504847 5.3387933 -4.919037 -2.3650608 -6.3834205 1.0166564 -4.085738 -6.0313306 1.12137 -3.2127807 0.55310285 -0.44560987 -2.1366842 3.633579 2.5444818 0.89421564 -4.157615 0.23781723 6.2779374 4.8462687 2.2722085 1.283249 2.6865919 2.39175 -3.2165575 -7.2625566 -3.1408079 -4.8298554 3.4345078 5.4837084 0.66375095 2.8086874 -0.96840674 5.260661 3.8689992 3.0172892 1.7401831 6.504339 -2.321063 3.0014186 -3.6787407 2.6449142 0.959263 1.6520914 3.6643875	(E)-1-hydroxy-2-(non-1-en-1-yl)quinolin-4-one is a hydroxylamine that is N-hydroxyquinolin-4-one in which the hydrogen at position 2 has been replaced by a (1E)-non-1-en-1-yl group. It is the most active agent produced by Pseudomonas aeruginosa that modulates the growth and virulence of Staphylococcus aureus; the corresponding Z isomer is inactive. It has a role as a bacterial metabolite and an antibacterial agent. It is a member of hydroxylamines, a quinolone, an organic heterobicyclic compound and an olefinic compound.
90659828	2.286347 12.798298 7.46361 -12.248242 5.067135 -23.802027 -3.093264 8.594937 0.82588655 7.5793133 7.7862644 -17.94577 -6.802293 0.58834624 0.99107456 -8.738213 0.4798143 1.1597824 -33.44533 7.8325443 -14.518124 -18.232246 -8.4329 -24.700474 -11.373078 14.926033 2.9625638 15.36778 -7.758879 -13.476383 3.9166837 -9.127552 0.95460415 16.575333 23.897678 9.174296 -12.641004 29.723394 -2.51812 11.8013935 -13.873504 -12.850274 -2.637572 -2.0164886 -17.497717 -0.17119615 -5.2603655 11.489092 -1.54512 28.326311 16.20463 3.9679832 16.740973 8.793195 20.056799 -10.370896 1.1198463 5.804487 -1.841893 -6.3548694 -0.4865659 -23.536898 4.373281 23.815327 5.4266224 0.16056159 1.7897588 0.6472829 2.603041 -8.958656 -0.7990125 0.85856044 -13.734575 13.241657 -3.3940985 -4.394955 -13.896817 17.93154 -0.34267628 3.9948876 -17.895775 -9.292495 -2.7403953 13.334891 8.034962 -2.6192715 14.300965 7.70761 25.085157 -11.812001 3.831946 9.087951 7.457469 -0.2907194 1.7258549 -4.956794 8.360023 3.2099576 7.9605107 10.104311 15.750022 7.9743414 -18.396305 -1.4911906 -4.951456 11.104296 1.950238 5.864312 6.346341 17.42893 -13.304968 13.232582 -7.9994125 -4.8836246 14.899546 -10.194607 -6.7917776 10.242832 18.12969 21.073038 25.70359 9.635326 -22.372747 -3.8051353 10.273671 -37.340157 22.948446 23.179104 -7.91287 15.49762 17.564144 -6.96354 -14.738556 19.607708 27.870365 -0.55864155 11.198684 1.6563815 32.625656 8.196414 -17.86414 1.8750701 5.201651 11.116642 35.542995 -28.498335 -14.439723 29.382278 -22.955858 4.816505 13.575275 3.1758828 -17.247784 8.132715 -9.446717 10.960475 24.08186 24.178782 38.18967 -4.5629444 -29.503593 3.8047895 -15.937883 -12.841701 17.144527 0.5400349 33.125618 18.938667 -14.544229 11.848179 12.520308 23.383518 3.8746638 -2.2899802 -6.900477 -0.29909796 31.83118 18.815384 -23.193752 -23.782688 -6.9154825 4.1521235 -15.496531 3.8025844 13.2360735 4.271109 1.133742 -6.2241597 11.355101 13.830171 9.172964 23.953892 -4.2029295 4.0455613 -0.40434 8.409517 1.513081 12.408648 9.825529 3.4905834 -9.175239 -2.4387026 10.206932 16.446295 7.1262155 -13.815478 -2.1096344 1.809002 -0.74796 7.9682117 -4.085188 -4.1793637 1.5405936 -17.437693 -4.6652746 6.8446684 -13.919873 -1.8616244 17.372803 -11.96095 -7.464579 7.309928 -7.354839 14.786131 -31.000542 -4.9129686 -16.02389 2.3784344 -7.0250235 15.705488 -0.2964878 4.208426 -7.1016736 -5.424702 -0.3462542 0.9634253 26.908741 1.5200944 -17.92362 -2.1859183 -3.9642355 -7.663324 5.084061 -5.6377854 14.334771 8.018473 4.816514 -10.954951 -8.010897 10.503747 11.933466 1.3589879 -6.7830124 8.646828 8.304649 1.6599842 9.426502 -23.863205 -16.725895 -3.563048 -3.015667 -14.058451 1.4143337 -7.242196 10.98618 -4.3960757 7.1360445 -6.490984 20.390047 -6.965311 -7.422393 -5.4209657 1.6783737 3.738959 15.006158 29.194103 -7.8138337 -12.347994 17.294182 -1.0180185 -6.5328436 -4.773664 -2.8385952 -3.5489683 23.417994 -0.43241075 -2.9742 -4.067539 20.493917 11.643515 16.950869 -0.22589633 24.852442 -2.0088336 9.286562 -23.665325 6.668364 -3.6717591 13.841807 11.532208	Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-hexadecanoylsphinganine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine and a glycosyl-N-hexadecanoylsphinganine.
57383916	0.28784177 0.56193095 1.033215 -1.9944252 -1.6986575 -2.914682 -0.13185917 0.6551916 -0.8305076 0.6708171 2.3517225 -2.0050635 -0.085306145 -0.9915941 -1.310353 -1.1132216 -2.283491 -0.17330381 -0.99121344 0.33914486 -3.5248804 -2.0795798 -1.9173934 -1.8336871 -0.71167976 0.97296077 0.89421445 0.84332967 -0.16149388 -1.7052919 -0.20810948 -2.9268053 -0.61140835 1.3526772 1.9164653 0.7380314 -0.22681499 0.6846078 0.2689941 2.7522526 -1.0737343 -1.9732877 -0.500104 -0.26925614 -1.2075552 0.7534521 0.71562564 0.37300885 -0.9840424 1.3667674 3.2832875 -0.0901099 0.9681523 1.1883645 1.1235714 -0.1703659 1.6439449 -0.4917655 -1.1130116 0.054922923 0.1816014 -0.7116762 0.62089765 1.1227812 -1.3019089 1.0282928 1.3487983 0.27176774 0.607068 -0.5324316 0.3027753 1.79057 -1.8957207 -1.3171439 -1.8081813 -0.4021181 -1.7186663 -0.39524576 -0.4410377 2.1240115 -0.9854389 -1.3390263 -0.73907334 1.0031871 0.82960147 -1.7190146 0.17672265 1.8502147 -0.09753004 1.4681745 -0.71512175 0.26026195 -0.8897023 0.5165634 -1.8953164 1.5764635 0.27466452 0.30364966 -1.3731555 -0.4599592 0.773076 -0.37210348 -0.93183315 -0.892662 -0.77423936 -1.1127565 -0.4768592 -0.95832926 -0.55454063 0.5484297 -0.65060586 -1.9875367 -1.1731068 0.7052197 1.5686644 -0.25405225 1.0433195 0.010936484 1.459475 0.5035523 1.779655 -0.64863753 -1.2836338 -0.49528888 -0.072645366 -1.534493 2.5019522 2.604986 0.28351957 -0.70464766 2.2595606 -0.08614196 -1.9364444 0.58794755 0.42994782 0.5454312 0.44565088 -0.3993176 3.0291452 -0.57772493 -0.4357017 -0.5801534 0.43391636 2.1763716 2.1017847 -1.8655425 0.60912275 1.1839625 -0.042269662 0.21922812 -0.4907828 0.7141435 -2.776533 -0.61890066 1.2643129 -0.43828207 1.5705152 0.6022394 0.6810652 -0.02834712 -1.6686201 0.99501354 0.011408761 -2.2234993 -0.013857607 -2.6373067 1.5394641 0.75459224 -1.9926149 1.1772047 -0.33975676 1.830739 -0.023416907 -0.17484923 0.36414123 -1.2057523 1.9264995 1.5913012 -0.6222135 -3.3079371 2.307011 0.5901887 -1.0642653 0.64948535 0.40003192 -0.80129087 -1.6022441 0.9629352 0.9713365 1.9434539 2.0812833 3.1862547 0.1358991 -0.98046625 -2.0245514 0.19746251 0.37423244 0.8737398 0.656119 0.026299179 -1.9250789 0.5987548 0.65628165 1.5935923 -0.7112392 -0.12121702 1.5004178 0.36359853 0.9611896 1.2306938 -0.29127976 -1.0365281 -0.7885318 0.3239665 0.60431075 0.42920506 -1.5959618 -0.42860094 0.61396456 0.5731775 0.38456064 0.80983895 -0.9168841 0.427504 -2.523542 -0.4021515 -0.39300323 -0.11977148 -2.1389136 1.6067562 -0.17281649 2.0015883 -1.5726897 -0.6629149 2.1729565 -0.7473813 1.3089762 -0.61260813 0.431912 0.73040754 1.2170163 0.9190175 -0.36003038 -0.552729 0.76142627 -1.2873214 -1.0908004 1.4309442 -1.8906419 0.51012063 1.8329705 0.97554994 -0.1489365 1.341595 -0.43732888 0.11329162 1.0665644 -2.099982 1.5021715 0.26691827 0.8022666 -0.44758427 0.42536974 -0.16980182 0.2702312 1.3016746 0.9936387 0.37752786 2.5649846 -0.42093354 -0.5210095 0.10813381 1.2102649 1.8692045 2.3706164 -0.8627544 1.7640604 0.12314187 -1.7232943 -1.2157634 -1.0583336 -0.12013912 -2.0496325 0.020466816 2.3343077 -0.11587393 -0.61921567 0.30654722 1.1028624 -0.102045305 3.8640459 0.7085694 1.3772434 -2.4506211 -1.0144166 -2.223427 -1.42883 -0.023785174 1.9617966 0.42593306	Alanine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of alanine; major species at pH 7.3. It is a tautomer of an alanine.
11873	1.2786436 6.654213 -0.19279763 -2.7476838 0.19268203 -8.233841 -4.5437965 4.065933 1.2167282 2.2204623 7.586962 -6.361122 0.20173003 2.78236 2.591991 -0.34007907 -0.39080954 -0.15039226 -6.1873503 4.2506924 -5.2765703 -7.0290046 -0.21574624 -5.238585 -2.6375625 -0.6867556 -0.10684338 3.757141 -2.6805792 -3.566487 -2.9823248 -2.9602501 2.4795372 2.9291775 0.5081651 5.7642384 -0.121488966 4.8340554 1.2111536 3.3003006 -3.2754312 -1.4704936 -0.65135574 -1.8150676 0.29901874 2.2505922 5.712951 -2.7731428 -3.1026506 1.4269134 6.7977924 -1.4392445 2.1040914 4.997441 1.4967526 -1.2054548 -0.7506441 -1.4265704 -4.471771 0.11099726 1.1889439 -1.2443438 -0.10104446 -0.70695925 0.21437703 2.444722 4.1053667 3.829033 -0.22617051 1.7820704 2.6663048 -3.1957085 0.33752194 1.1839538 -3.0067465 -4.982867 -2.803555 3.8015807 9.169348 1.2923455 -0.5211815 -7.266577 -2.3497853 0.32465708 2.3893204 -3.8721175 -2.80226 1.6020557 3.5777638 1.801046 -0.70651406 -1.4167773 -0.59612143 1.8683643 -1.2903683 1.637628 4.7788677 -3.8388767 -3.7563622 0.3718627 -0.86562175 -0.78222 -3.8677287 -1.6693451 -1.7646049 -1.1665496 -0.44726467 -4.3934617 4.0654564 -0.67933774 -6.30151 -0.9498886 -0.8296785 0.70186543 1.832485 -1.791703 -4.3340483 -0.98840827 1.6151938 5.306149 4.8198934 -1.0044976 -5.1451216 -7.4979734 5.899789 -1.9518358 5.276729 4.5650263 -2.6939867 0.5703801 -1.3767658 -3.63494 -5.812726 2.4608412 2.2448957 3.807285 1.4181496 -7.382204 6.1955533 3.3692408 2.1354542 -1.7166479 -2.2461386 3.8490508 8.0001135 -3.7015438 -0.7697479 6.5122685 -1.8080959 0.22648194 4.001938 -2.4690993 -6.1385784 -2.5202756 1.5528071 1.8893512 5.2872963 0.897813 -0.64333427 -0.48650438 -4.1141324 0.45812058 -3.960154 0.3266915 3.1042857 -4.312194 7.1836157 4.1596437 -6.322436 -5.543606 2.9201837 1.8595915 5.2871213 -5.0593452 4.480447 -0.36770853 9.013771 4.228983 -2.8683283 2.3332067 2.274332 -1.3325769 -6.571689 -2.2441196 0.6188438 1.1210083 -5.684973 3.3142228 0.50843745 0.17761749 4.5711117 3.2782636 -0.61111206 -1.6152651 -9.246413 -0.7988286 2.7957888 -1.417184 -1.8854754 -1.8488115 -4.7926335 -4.962662 3.2174115 3.9754546 -0.8513873 -1.2748172 2.6149073 -2.1657631 3.7988806 5.27339 -3.2631643 4.948635 -1.1425236 2.5851521 3.3372982 -3.0300121 -1.4605826 -0.28378907 -0.2321716 -1.7457128 0.9401363 -1.8985137 -4.9825478 -1.5801457 -2.4383664 -2.026358 9.324015 -4.3877482 1.7118471 -5.5404534 1.0489674 7.7516046 1.0248003 0.17434484 0.57147235 1.1416328 -3.8851194 1.9063116 2.090658 0.47852165 2.546546 -4.7483788 -4.0251417 1.8259999 2.1479988 -2.5146327 5.747529 1.2242131 -4.0996523 2.948879 0.8758553 6.205558 5.5780244 -2.5062826 -6.3143272 -3.5875897 4.347185 -5.780353 2.264231 -6.5971336 2.395574 -3.9557266 -0.16360913 2.4187334 -4.470048 -1.3635021 0.6967846 2.5495472 3.0755122 2.9418437 3.146956 1.529252 5.2252126 9.152254 8.874466 -2.9265149 5.8871317 1.0861661 2.0579207 -1.1458316 -6.8231792 -3.1157107 -3.3819554 2.1282344 5.1623116 -3.390999 1.7513694 -0.9318463 1.762833 -0.2104644 6.838472 1.7473189 3.3049133 -3.8773382 5.221186 -1.514843 0.5415114 -1.5470117 3.5278869 2.6105995	3,5-dinitrosalicylic acid is a monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions. It is used in colorimetric testing for the presence of free carbonyl groups (C=O) in reducing sugars. It has a role as a hapten. It is a C-nitro compound and a monohydroxybenzoic acid. It derives from a salicylic acid.
117704159	-5.678346 3.406851 -0.55031127 -5.381251 -3.0748348 -12.2151985 -9.91858 -0.28034145 -2.8083525 3.6607459 15.857698 -12.820769 2.1814773 18.863232 8.394468 -2.6050873 9.681714 0.8945779 -19.76148 11.1960945 -5.092844 -5.449671 -0.0619782 -11.22569 -5.7559533 -3.8724782 -0.7931731 19.395533 -4.0515113 -5.341136 4.823287 -4.9014196 6.3936257 10.442641 2.659569 8.376688 2.7414048 4.7201066 0.622026 -0.5147315 -2.9690661 7.2348895 -1.2576442 -11.812531 0.77419305 -13.7008295 13.218812 -9.290438 2.1359315 10.174674 12.834368 -3.7846384 6.897117 7.3958116 2.9987319 3.9436297 -4.0822835 -5.403377 -8.196666 -3.0577178 -3.955002 -4.214199 -4.0964847 11.879866 -0.81039435 -3.239133 4.736898 0.7869771 3.5706115 6.1757507 -0.9398284 3.6377287 -5.991155 5.7479234 -2.8537211 -1.9014224 -15.148202 15.503776 10.947292 14.134264 -4.262251 -5.85424 1.0436523 3.216649 2.580358 -4.5325704 -0.2871016 -5.45743 19.587183 -4.4529386 -5.333995 -6.32507 1.9729221 3.0376017 2.106404 4.974671 4.924841 2.7973392 -3.2988706 -0.48154473 0.970283 -9.286206 -9.235454 -7.276393 4.625867 4.736668 -1.1239963 -13.28445 4.3879967 9.872315 -7.328141 -8.971496 -13.203386 -2.654836 9.188457 -3.963272 4.5538526 2.6318824 3.565714 6.3423686 5.646721 0.27078003 -5.178473 -1.804842 13.780498 -19.560534 14.516389 11.639287 -5.014038 7.277043 9.873038 0.5716867 -16.582098 7.926159 13.290549 6.9923677 -2.0137691 -1.7149898 8.05683 9.924382 -9.2850065 -4.268736 -3.8535802 6.901146 18.09069 -17.316086 -2.6187482 2.7521527 -12.286005 4.131196 10.867786 -5.980485 -22.48388 6.6235495 -3.8472185 5.0380697 8.509686 0.7338808 7.459651 -12.542752 -12.661622 0.966538 -7.4393644 -7.3480954 11.3187065 -6.548549 20.621782 14.56724 -9.073587 -6.091591 4.381146 6.297277 8.532373 -1.0082148 4.1731606 -8.633674 12.484606 9.90564 -13.915899 -2.9902701 11.803151 -0.6188151 -9.627034 -1.6925663 7.8653436 -2.720543 -11.065386 7.6195884 0.9612935 4.1817093 6.284667 -2.5831068 3.3800032 -5.1141734 -4.140944 0.007853255 4.592857 -4.172728 1.8922496 -0.011109926 0.0015152246 -10.225644 4.67244 7.497304 -0.012666522 -0.33335334 -1.4316168 0.11754849 7.420956 6.7770495 -1.3048358 6.7727766 1.4178947 -2.2283971 7.2227325 6.2914433 -6.137901 7.974468 1.7329506 -0.09714791 8.790044 -13.020216 -11.007647 -0.79043716 -15.574601 -3.6124556 11.797385 -1.890236 -0.7885279 -3.9438279 6.6983166 16.237906 -1.1438011 -6.0351048 -1.2674943 4.341753 -2.0086348 0.7078308 -2.0035968 -1.4522823 2.1147141 -4.572193 -2.8263395 -3.515755 1.8922504 -4.238175 5.954676 -1.2266467 -8.394491 2.291479 1.2682477 12.601658 10.146451 -0.15039977 -9.588505 -0.79641396 3.990664 -9.671712 3.0361056 -6.844816 -2.8483386 -7.6629148 -9.010672 2.983974 -8.879115 -1.2443848 -4.7207394 3.7435844 3.485667 6.2036524 3.4113386 -8.727927 3.7628274 14.422372 20.228117 -9.753264 4.4594007 9.220686 1.7151825 -2.1754057 -20.872473 -11.371056 -18.023026 13.945537 12.699581 -5.8093505 7.7916327 -1.5278418 12.270714 -0.6816154 7.742609 2.1047919 17.332634 -7.952056 3.0699723 -10.755856 -0.59358394 1.2658314 2.823377 12.053182	SH-11037 is a homoisoflavonoid that is cremastranone in which the phenolic hydroxy of the 3-hydroxy-4-methoxybenzyl group has undergone formal esterification with N-Boc-L-phenylalanine and in which both of the remaining hydroxy groups have undergone O-methylation. It has a role as a pharmaceutical and an angiogenesis inhibitor. It is a homoisoflavonoid, a carbamate ester, a L-phenylalanine derivative, an aromatic ether and a semisynthetic derivative. It derives from a cremastranone.
4584184	0.4606971 1.6954839 1.4242967 -1.2147123 -0.6573483 -3.5376236 -0.54403853 0.8175645 -1.7330514 2.6828046 1.4892213 -2.1533806 0.7345965 -0.9323385 -0.0106603205 -1.6438605 0.58679444 -0.94036406 -2.7693608 1.5715166 -2.5988104 -3.1923487 -2.280349 -4.1344633 -1.3916094 2.7579243 1.6772465 3.7273974 -1.9927568 -3.7977777 -2.533251 -2.6054435 0.22097652 3.36005 1.8919108 1.4212322 -2.2495782 3.118176 0.96335244 5.0352736 -0.9339438 -0.4593637 1.3251244 1.5035856 -2.8503342 0.37833184 0.7598616 0.16090171 -1.5414917 0.70941734 3.2287145 -0.30547076 1.8534777 2.765168 3.19008 -0.34795046 1.2049292 -0.3800712 -0.3209567 -0.60306007 -0.2647364 -2.4618998 0.61433095 2.7196572 -1.95543 0.5799856 0.7315875 0.6965261 -0.028669639 -0.06206268 1.5012043 2.2038436 -3.3193808 -0.67531043 -1.3712293 -1.7099922 -2.578985 -1.7907603 -0.44599196 0.021970615 -2.5561247 -1.8404516 -1.086335 1.6990994 1.365756 -1.3583758 -1.4515264 1.6763321 -0.07804574 0.31679916 -0.600667 2.4858682 0.79898465 2.696435 -1.1844625 -0.042228945 0.9176235 -1.5030996 -0.5802299 -0.10933572 0.9012581 0.6493006 -0.49833235 -0.6576809 -1.8543175 -0.77759385 -0.5848251 -0.5286559 0.36308086 3.422103 -0.5166106 -0.7260248 -3.2099867 0.3178506 -0.18155485 -0.52218807 1.4713045 0.6872858 1.7019169 1.5763322 0.87826216 0.21417072 -0.6551166 -1.1402094 0.38166004 -1.9827852 3.8430803 2.093894 -0.10380401 1.2885001 2.6428382 -0.0814702 -2.590212 2.7968464 0.77948904 0.55857337 -0.059421487 0.40662706 4.7248297 1.3664292 -0.047014967 -0.2954862 -0.3795511 3.6843626 4.2882586 -3.1691232 -0.40125415 2.6359103 -0.8435984 0.99530864 -0.64335465 0.50080526 -2.4270535 -0.5110096 0.05385773 -0.2009897 1.7335372 1.7534055 3.3832123 -1.3443085 -5.553012 1.6263384 -0.62097305 -2.8842819 0.8931624 -2.667123 2.5059543 3.2786977 -3.1400225 1.2823458 -0.3565394 1.4754045 0.34834015 0.8950356 0.66440946 -1.0449331 3.8386648 3.2287197 -1.0940696 -3.8819184 2.738457 -0.7921761 -1.6323624 0.53319544 1.4074404 0.30935735 -3.5296834 -0.12750462 1.0465957 1.7844756 3.0778453 3.0654392 0.97267556 -1.2984035 -2.567071 0.8825635 0.8316479 0.9866033 1.3798443 -1.339559 -3.4198308 -1.6597828 0.851228 2.9561577 -1.7524045 -1.2442844 1.8140786 0.7521887 2.2172627 1.2530324 -0.83187306 0.3856256 1.0040555 -0.6608949 3.3342917 0.23817126 -3.4941566 -1.1621255 2.110591 0.25227782 0.19861618 2.4357727 -2.3259354 1.794381 -5.3729773 0.6653716 0.39188084 0.8446244 -1.9059728 0.8536418 1.1451385 1.7945693 -2.8956532 -1.8845574 0.8020554 0.62328935 2.3906949 -1.2224195 -0.091282405 0.02774097 1.9884138 0.92445034 0.5967076 -1.1281346 0.52513146 -2.5980306 1.7406912 -0.108023174 -1.6463826 0.33936673 2.7549558 0.6456724 -1.0635067 0.81346357 -0.5531594 0.06290685 3.0349455 -2.6232347 -0.35991567 -1.6139998 1.7381952 -3.023695 -2.074355 -2.540074 0.062687814 1.2785621 1.890925 0.016572982 3.310247 -1.5010009 -1.0779641 0.3378963 3.8741586 3.943746 2.0022793 -0.2617017 0.3604373 -1.4856229 -1.3192929 -1.84458 -1.532953 -0.0748294 -0.8968832 -0.55648077 1.7391406 0.45420325 0.9022913 0.39688462 1.1757547 0.54006565 5.6671677 0.9188293 1.3422037 -1.2467 0.30046993 -2.0085106 0.25084335 0.4435764 2.958962 0.52138096	4-methylthio-2-oxobutanoate is the 2-oxo monocarboxylic acid anion derived from 4-methylthio-2-oxobutanoic acid. The major microspecies at pH 7.3, it is formed from L-methionine via the action of methionine transaminase. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a butyrate. It is a conjugate base of a 4-methylthio-2-oxobutanoic acid.
14375390	0.99408305 11.213187 5.591608 -1.303541 -0.80499256 -23.356266 1.3265587 0.15117422 14.865237 6.018577 1.341632 -6.2462645 -10.030347 11.046202 4.8151183 -0.33483452 9.2483225 -7.537216 -28.11916 14.5039 -7.2497854 -18.166162 -14.529095 -5.350246 -12.257251 2.8457928 1.7824403 10.214575 1.2636784 -5.3823285 3.5781906 -1.816629 3.7633014 10.629812 21.079746 -1.1857988 -4.858805 11.537456 -0.7352725 -2.4251785 -14.548264 4.7865043 -0.75168633 -1.0695397 -4.7241435 0.08698577 0.058678597 6.9870296 -2.5392754 20.593586 9.540106 -5.455208 10.674043 1.4668611 14.668276 1.818785 -5.2055974 11.470428 -6.3300333 -4.2046638 6.3996325 -10.129006 1.8775628 11.895409 -5.2883697 -2.6056175 4.141896 5.0682507 0.32609963 -9.446354 -0.36551976 5.509288 -11.548797 5.936047 3.2034316 -5.551355 -17.174904 14.931976 -0.37126595 2.5018327 -7.6397734 -8.53267 -4.817398 1.9015723 2.8009746 -2.2356358 12.246077 3.1593337 10.938636 -4.587718 0.66915953 -1.7931335 -0.3181166 1.3465381 -3.407549 -3.0311544 11.238208 2.416887 0.559639 -4.0860023 11.889931 0.28878078 -15.74358 -1.5618842 11.466285 4.6955767 0.5086807 1.980802 2.9148958 6.989073 -9.400128 5.953843 5.7470713 -2.445353 19.80239 -10.734889 -6.2492337 3.209224 12.756509 8.9113245 10.974709 3.8125305 -17.545527 -3.6723874 7.3724 -22.055933 16.03799 10.535231 -13.122225 10.741937 -1.1917398 5.642125 -14.38351 16.855152 26.206509 5.0871816 9.933383 -2.8015914 18.605356 16.043875 -7.8361406 1.1438682 4.5744534 4.4350386 23.980766 -9.252512 -9.864879 19.592125 -15.127797 2.6492774 10.956925 5.4856606 -13.228537 2.6572127 -0.3518268 8.733529 22.27919 13.477463 21.80478 -6.2490616 -18.277622 0.5524087 -11.9513645 -1.7739474 4.178304 -3.2561102 33.871037 7.251517 -13.207052 -1.1311159 10.752215 14.254349 9.584863 -4.7153354 -4.5482936 0.52606624 15.991413 12.259487 -2.271521 1.0738409 -12.981525 1.5202227 -12.684347 0.51838017 3.5372944 -2.6476455 6.5349507 -9.159996 3.5501068 -2.8717608 8.790916 7.6335106 3.550088 5.709642 0.7428758 9.732794 4.883205 0.5609124 0.7326209 1.8719114 0.34977886 -0.6717575 7.788941 15.828965 8.702758 -0.1214281 -0.7286017 0.16919205 2.030743 11.801093 3.4262784 -2.4180956 -10.416071 -4.759898 -6.057682 8.072782 -1.9301488 2.2921557 7.982324 -6.7338257 -3.0170538 -5.7130237 -1.189188 12.23239 -4.5047793 -12.831382 -10.399779 3.6214905 5.9177265 2.5289834 2.4449756 3.2293797 2.9084146 4.4381304 -4.3227863 -0.85542333 13.005853 0.033478856 -15.860484 -7.430196 -3.5758395 -2.0664902 -3.6317232 -0.48131758 11.530286 0.9272023 -0.73945034 -6.4145174 -2.1674852 -3.3885067 3.8082628 3.3077178 -7.4340825 6.072541 8.274729 9.980264 -0.8599994 -17.622622 -7.360447 5.6896443 -10.442125 -6.383748 3.68739 0.006460771 3.8880267 -6.37202 7.854909 3.39356 8.305953 -2.4517474 1.9844128 2.9118707 -0.042434037 -1.730412 19.279415 17.378405 -0.7962009 -8.909628 4.68795 7.902869 2.9508724 -5.7412086 -1.5295343 0.11582494 9.713566 -12.331191 -7.4691305 -6.33318 12.379343 3.5944967 3.7824044 -9.195197 22.255968 -1.3351095 3.4004934 -18.326817 -2.7527246 -4.1957855 10.221427 6.1271853	Agrocinopine A is a member of the class of agrocinopines that consists of sucrose and L-arabinose units joined via a phosphodiester linkage between position 4(F) of sucrose and position 2 of arabinose. It has a role as a plant metabolite. It derives from a sucrose and a L-arabinopyranose.
78925	-0.40307444 0.9011785 1.4988422 -0.46523377 1.2273185 -1.3382443 -0.9953325 -0.54213464 -1.2170172 2.0625675 0.93297976 -1.710179 -0.27687216 1.3180054 0.94280326 -0.12864316 0.75932145 -1.4479954 -2.3579352 1.4098284 -1.695122 -1.1660017 -1.6690435 -2.907006 -0.722441 1.9520369 0.20445544 2.9057596 -1.0371418 -2.2810547 -0.60854936 -0.83279246 -0.55281913 2.4214716 2.3472002 0.4936715 -2.5875683 2.4765756 0.13435741 1.2073858 -0.06634478 -1.1830837 0.86350375 1.5454719 -1.5099689 -0.122538455 0.97923416 0.4016758 0.49439013 1.628763 0.45105773 -0.61494845 1.1838243 0.93071187 1.2136226 -0.9762393 0.91145676 0.6321336 -0.34136707 -1.2763485 -1.3191774 -1.8632759 1.2016176 2.9427214 -0.61287695 -0.73323745 -0.53840005 0.2369336 -1.4744688 -0.2840493 0.06488325 0.46178347 -1.2086408 0.11070812 -0.45254678 -0.6169014 -0.8704386 0.2805304 -0.44647792 -0.9679857 -1.1624949 0.6099492 -0.7258808 1.2496924 0.3870161 -0.2710095 -0.5219784 0.2128488 1.0717607 -0.21356113 -0.65712595 1.3571781 0.8718583 0.6484099 -0.14819768 -0.6817918 -0.6062187 -0.147555 0.80681384 0.85922927 0.035733953 1.5631363 0.07851897 0.7587284 -0.6210605 0.22088987 0.62457824 1.4355464 0.23417316 2.0526428 -1.0684313 -0.37766004 -1.7585255 -0.8666831 -0.5105149 -1.5464617 -0.12367183 0.5915754 0.974431 1.5633296 0.6894402 1.7943617 -0.6764671 -0.063918024 0.54114795 -1.3994819 2.5379615 0.4547197 -0.8572237 1.0019953 1.334275 -0.17739427 -1.2702147 2.3098009 0.32591084 0.38659936 -0.18083902 0.5235346 2.7687712 1.6690623 -1.3465259 0.27370524 0.40444386 1.7970116 2.6947324 -0.91684467 -1.0279179 2.2237608 -1.9609467 1.1752721 0.0651896 0.22815688 -1.0853145 0.79453576 -0.76700574 -0.27309343 -0.104177564 1.5725894 2.9132783 -1.2338136 -3.026296 0.31716907 -0.9773351 -1.7267361 0.86535156 0.015760351 1.4836496 2.1739273 -1.3692303 1.1481321 0.14467779 1.0525686 -0.11034395 0.3862198 -0.09756152 -0.7286218 2.6793487 1.850662 -1.5974811 -2.18647 0.325566 -0.59943676 -0.43067807 0.12307727 1.2124404 0.53440017 -0.7602987 -1.0661863 0.69302523 0.7970813 1.5363108 1.4093823 -0.21810272 -0.19985858 -0.5634912 1.0713267 -0.34469095 0.20608896 1.4322481 -0.3600887 -0.66193664 -1.1761931 0.81847054 2.0096142 -0.82582974 -0.4466973 0.012490764 -0.13661821 0.47508022 0.0021444757 -0.97219133 0.25329673 0.26286256 -0.87664014 0.98724794 0.8290719 -1.7145591 0.46868858 0.9343422 -0.7177712 -0.6369987 0.79047644 -0.5482732 1.4131368 -3.1320078 -0.068189755 -0.38207898 0.33853915 -0.27904657 0.17862433 0.75046265 0.5825224 -1.1947299 -0.5770867 -0.25942656 0.3640014 1.2454246 0.1516959 -0.08814057 0.3460372 0.74512786 0.34663165 1.3643275 -0.88439226 0.70764846 -0.15862226 1.7406292 -1.1131631 -1.0137827 0.40716153 1.3955997 -0.21192943 -0.022817757 0.33855122 0.69258803 -0.89243275 1.6689543 -2.423176 -1.4487572 -0.4285027 0.8700677 -1.187182 -2.2422223 -1.6335506 1.0951419 0.66389835 2.6694968 -0.13310845 2.709556 -0.042039037 -0.28445998 -0.765311 1.7701392 1.6569526 2.1634064 0.859996 0.21700034 -1.1424686 0.30953038 -1.5686659 -0.72366863 -0.9218292 -0.9270178 0.3139577 2.007198 0.03154468 0.30976188 0.17082791 1.5013102 1.1500306 2.2543674 0.79757184 1.1993575 -0.83411485 0.45550638 -1.7236245 -0.25846314 0.5662138 1.2696306 0.1685888	2-methylthioethanol is a primary alcohol that is the S-methyl derivative of mercaptoethanol. It is found as a volatile component in Cucumis melo Var. cantalupensis. It has a role as a xenobiotic metabolite and a plant metabolite. It is an aliphatic sulfide and a primary alcohol. It derives from a mercaptoethanol.
90659783	2.3435712 5.3362308 -3.365106 -3.2581363 -2.3408723 -5.1620684 -4.2834315 2.2271702 -1.3056185 4.994692 6.016196 -9.385308 0.62152505 10.79893 1.835198 -1.3579093 6.469309 -0.37007737 -10.530914 5.1084456 -6.465886 -8.006018 -4.071763 -5.141777 -4.1393733 2.8579333 0.8514046 12.954656 -2.0475802 -5.6372156 0.33517355 -0.21605578 0.8624844 6.3769817 6.2089467 3.6035154 -0.68921155 4.228346 -4.1136575 2.0288825 -4.0480204 1.1870933 7.3814616 -4.059257 -4.07484 -1.9959191 5.668013 -2.0605917 -0.56379795 5.880816 5.5388613 -0.71581876 3.0607505 1.8296355 0.3782543 3.7059507 -0.80250293 -0.2679134 -1.9207038 -0.5466779 0.7128738 -5.463163 -1.1917973 6.0489187 -2.8265703 -0.66061413 2.3653698 4.9994774 1.5109804 -1.4352733 -0.98777026 3.3392017 -3.6483984 -2.123705 1.9640152 -5.1614127 -4.2612877 8.584097 6.0154147 6.1118803 -1.5453742 -3.532775 0.16752023 4.3035808 1.4903564 -4.655758 2.0063515 -2.561494 11.084954 -5.8989735 0.9979425 -1.9306394 -0.9890113 1.235646 -1.9094927 4.565341 -0.73746854 1.8448904 -5.814273 -1.1230311 -0.31037593 -8.317884 -8.569411 -1.2879035 4.91603 2.059996 -4.780925 -6.304546 -2.065744 5.147689 -5.8146877 -1.583668 -0.9832995 -1.7041593 5.7751 -4.704242 3.2900221 0.1942128 3.2350225 8.112546 3.1879911 2.269247 -5.1411586 -3.6191428 6.460734 -9.795477 8.773928 5.7822223 -2.9105265 5.401216 6.5690866 1.3063493 -9.594134 0.53457797 9.19592 3.5885065 3.3510315 2.6439047 9.193885 7.6613674 -4.9522285 -0.10299455 -1.9495729 5.412478 5.7609434 -7.889717 -4.608595 4.061429 -5.559498 0.98399794 1.346175 -3.4104524 -11.112153 1.6637708 0.3676334 -0.5910023 6.7819824 3.1037388 4.206336 -6.400184 -5.7970667 1.5023048 -5.2455173 -5.4783683 -2.55064 -4.108246 9.1056185 3.9677715 -3.615604 -2.122626 -1.9849881 3.337889 4.607127 0.56504446 -1.3189435 -4.0471773 3.4979613 6.8406734 -4.375584 -0.23404711 3.5639498 2.275169 -7.9834757 -0.77052027 6.0941987 0.42577925 -3.943519 1.6866168 2.005424 3.8914196 6.9704757 5.1033797 3.4209177 -4.5137134 -2.2503803 0.5308623 4.1397915 0.35907745 1.0699065 0.5517711 0.2360616 -3.7621648 4.2847204 5.4211183 1.2064835 2.5375793 2.1183043 -1.6939455 4.2083735 4.0551224 0.35722828 1.8886929 -0.9911226 -3.209614 3.3177214 0.6395727 -1.755255 -1.6172694 0.06681641 -2.246067 2.8608205 -4.8298244 -7.1082416 1.447363 -5.607152 -3.3524563 -0.33119828 0.11219293 -2.4634287 0.15466648 2.0957665 4.2308397 1.5263932 -2.9981723 -0.39389208 1.4879217 2.7191985 0.5306306 0.2196065 -5.202011 -2.8001535 -3.315899 -4.6025257 1.6907661 -2.0539892 -2.7771094 1.2650077 2.8058548 -3.534774 -1.2838844 4.5604997 4.3005705 -1.3375292 2.514037 -2.7195647 2.9275808 6.366882 -4.7065663 -0.06017133 -2.4117732 -3.308244 -2.640525 -5.574423 2.8915677 -6.5359907 -1.7806838 1.8142648 -1.9219902 3.2463503 0.5671614 -0.81207234 -1.5353853 -1.4899237 7.6344414 8.537428 -2.440241 0.8857965 0.2942267 -1.2520479 -5.388916 -9.358079 -4.890165 -1.7987386 3.554181 4.0666094 -6.1109943 -3.7430472 -0.9513888 9.216514 2.6784487 2.7837856 -1.0669745 10.002943 -2.4796977 -1.8306682 -9.033797 1.894843 -2.7204554 1.5565766 5.6842504	3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid is an oxo seco-steroid that is 9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid bearing an additional phenolic hydroxy substituent at position 3. It is an oxo seco-steroid, a member of phenols, a 7-oxo monocarboxylic acid and a carbobicyclic compound. It is a conjugate acid of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate.
46173254	-0.29437032 4.400449 2.0129418 -2.9508762 -2.9848316 -6.214217 -0.9030868 1.9424193 -1.2932485 2.052473 2.2470984 -4.255393 -1.1306152 -0.88123393 -0.9072315 -1.2824299 -0.66402656 -0.82348794 -5.8235893 2.6257577 -4.199591 -5.3559685 -1.8270918 -4.2079644 -1.830968 1.8128877 2.4066253 2.7724013 -1.7175074 -4.8635693 -0.7525693 -4.0762706 -1.0897102 2.7176883 3.0265865 3.0658214 -1.5504287 3.9642577 -1.2329872 4.584825 -3.0102606 -0.17150149 -0.06893936 -0.55884063 -3.1701508 1.4975271 0.034117 2.298619 -2.3784382 3.8315816 4.648529 1.0774311 2.177907 2.268267 3.120081 0.21369486 2.3978174 1.0601099 -1.0287226 -1.4092287 0.9452093 -3.4417088 2.6039643 2.4435499 -2.2791243 0.97951245 3.4223015 0.6713994 -0.25837353 0.37704176 1.7121012 3.6559412 -3.5457797 0.018437289 -2.6569054 -1.1466916 -2.914081 0.5332558 0.3355173 1.3195589 -3.7510896 -4.098361 -0.5259048 1.4919962 3.0085013 -3.2786376 1.479966 3.1584098 3.1941621 0.63787663 -0.21691793 -1.0167071 -0.23564833 2.3197808 0.36377585 3.055537 1.0402877 -0.10478975 -2.7067304 -0.82919574 2.902818 -0.37750524 -3.148967 -3.8093624 -0.74540544 -2.711082 -3.0442605 2.0927832 0.20365115 2.0102587 -1.3797293 -2.124932 -3.3337517 -0.2894468 2.9744577 -0.9964063 -0.55753493 1.9748596 1.9520577 2.5385833 1.7989321 0.5451207 -3.885549 -0.98378587 -0.07944457 -1.5698249 4.1530814 5.5390406 -1.6423597 1.1860791 2.8710651 1.5013051 -3.7861545 2.5973392 4.0495358 -0.5111914 -0.7592164 -0.18322729 7.9716773 0.05780275 -1.6875361 -0.8332667 -0.37734276 3.6197073 6.055152 -5.630709 -0.14980432 3.097213 -0.28739518 1.3013223 0.54885644 0.38767743 -5.1060457 -0.040453278 1.0708706 1.3135989 4.9599147 2.924404 4.7324796 -1.0003924 -5.0013423 0.82268536 -0.86778265 -3.0757754 1.018466 -2.3366706 6.052089 0.7039852 -2.1071935 2.950888 0.17026314 4.0486465 2.3259568 -0.85624045 -1.1837052 0.6866347 5.6565013 5.8074317 -1.6050495 -5.2139664 0.396749 -1.6331469 -4.491362 1.8700993 1.5090721 -0.70201755 -1.4821088 1.1025157 2.761625 2.1680665 3.6068695 4.651501 0.94688594 -0.71704364 -0.91066056 2.0001965 2.4374428 1.7002712 -0.0732301 -1.3948618 -2.5539773 0.14305489 2.1958227 2.8397121 1.5218542 -1.3489597 0.41348523 0.42521736 2.2867897 2.1957083 2.5797637 -0.34601152 0.56455487 0.56754345 0.9143307 0.8695262 -3.342796 -0.9421089 3.578464 -1.3165404 0.052475035 2.1429515 -1.0979435 3.242759 -5.200306 -0.027765132 -1.1822997 2.4892304 -2.8816602 2.0877693 1.2354949 2.0190182 -2.3172674 -0.71264577 2.4133048 -1.8974046 2.6584084 -0.5492668 -3.2427394 -1.5976486 1.1891884 -0.4717984 0.030402184 -1.629861 4.4905176 -0.91489565 -1.892715 0.15556085 -1.7257545 0.97495115 4.320754 2.2679782 -0.79849094 2.6175961 -0.3717187 -1.2384776 2.5875888 -2.4936244 -0.39464262 0.17743504 1.2829384 -4.0562954 0.64635116 -1.2345666 -0.21218407 1.5280886 1.400231 0.34023976 3.364743 -3.0763836 0.5549431 1.1647282 -0.5168659 1.5295918 4.510436 2.8909373 -0.70643926 -3.2582374 -0.724194 0.056034133 -1.7114494 1.570346 0.5554108 -0.59599966 4.0899925 -0.7901318 -0.26206797 0.8298671 2.8854988 0.3081022 4.6603656 -0.78807896 4.090472 -4.030554 -0.35912272 -4.8290753 -1.4027065 -0.087729946 3.3800569 2.3881924	2-keto-3-deoxy-L-galactonate is a carbohydrate acid anion that is the conjugate base of 2-keto-3-deoxy-L-galactonic acid, obtained by deprotonation of the carboxy group. It derives from a galactonic acid. It is a conjugate base of a 2-keto-3-deoxy-L-galactonic acid.
52929653	6.733331 14.010155 3.8626962 -11.516451 2.1364157 -10.222141 -7.648101 7.82181 -12.72127 10.030271 18.927221 -13.204082 5.091843 -1.003725 -0.42706987 -6.7535653 3.2428372 12.219506 -21.09591 2.5524735 -7.370406 -4.749158 -0.16772187 -20.682821 -8.909742 11.895356 0.7673441 19.67798 -11.034202 -10.219486 1.1178383 -8.325198 -4.976089 9.641881 20.113688 12.281157 -4.748093 23.919443 -3.007643 9.539425 -2.2319734 -16.90186 -4.3555803 -6.5427685 -19.196344 2.4736733 -1.0768714 4.192761 -3.3281183 9.963129 16.532991 8.599519 12.677133 10.471374 8.894308 -13.778939 -0.13683674 -1.223674 -1.38216 -8.747392 -1.5915024 -20.205458 2.1292083 26.189466 9.312427 2.3908386 0.99495834 -3.6186035 10.393431 -9.102553 2.6602182 -2.436981 -10.275271 9.502375 -2.8991086 5.2564774 -5.495309 15.354796 5.4894786 4.3887076 -10.045482 -1.1222824 2.5378544 15.186074 2.5824325 -0.874829 5.3365602 4.276672 24.409975 -14.685222 3.9056668 8.412883 14.045138 -5.104506 -2.8372452 -2.055242 4.5661664 -1.1702569 10.4805355 11.713528 11.4483185 7.8492827 -10.897268 -2.5198402 -17.230064 9.114646 3.2906973 1.0322278 8.328373 18.404684 -10.483023 5.7293644 -18.695799 -5.100015 2.0359023 2.123235 -10.18029 9.047284 12.787458 17.165483 25.602152 4.3149447 -7.7948084 0.1361401 13.22749 -33.46296 18.312183 24.47052 -2.5338826 18.200594 21.50362 -13.766897 -9.504113 9.734832 17.411448 -6.1247387 9.432353 3.5828047 24.710814 5.2696233 -9.89529 1.2876804 2.1942134 8.344515 21.076183 -29.987032 -8.361677 23.307487 -17.45719 1.6212907 4.936669 -0.12747324 -16.673208 4.1763587 -8.712172 7.3940344 8.114479 21.009 29.721966 -4.9483676 -20.106344 6.650409 -10.389547 -12.015628 17.019453 1.2615523 10.685515 17.986279 -10.014905 12.942905 7.7522354 16.54473 -1.1398517 2.5259836 -3.7444642 0.2516479 26.975246 7.2795997 -17.498875 -17.618826 0.44984496 4.091019 -8.686811 0.94766355 14.682514 7.562596 -3.1973777 -0.96720827 9.709372 13.675828 3.6193657 24.384872 -0.968244 -2.7785413 1.6532904 6.5557375 6.954858 10.44582 8.058964 4.229327 -10.264158 -0.032306857 7.5513163 4.484375 7.218333 -10.501741 0.9088892 -3.517077 2.3649466 1.2979777 -9.035019 0.12787533 10.846578 -17.969595 2.0187469 -3.2768803 -5.8649426 -5.4956303 17.66128 -7.0757275 -8.694491 14.070036 -10.932541 9.194843 -33.457306 5.3309426 -13.2319565 -1.2962385 -10.797999 11.08152 5.7482057 5.4423194 -7.398491 -9.878652 2.8653312 0.68068385 23.039139 -2.8364434 -12.496985 -4.2876086 -2.0868828 -3.310794 5.7785006 -5.6786256 5.2547755 7.4030857 0.19994017 -3.133456 -6.145388 19.064112 13.150624 -0.2210117 -1.3576959 2.115227 5.7312493 -6.79705 13.491862 -13.65651 -14.423528 -7.948691 5.8332443 -9.688319 -2.9640644 -8.641279 11.546222 -0.09728449 6.5561843 -10.867643 14.582255 -7.118901 -9.676474 -4.97274 2.6565654 1.1544381 2.0405478 26.171297 -6.0656195 -7.9251156 15.241068 -7.5284514 -8.493965 1.7914355 -9.16684 -1.3452923 16.30896 10.106912 4.507586 -7.808845 12.12915 11.245579 11.860958 2.799391 11.766534 -2.2804666 9.78811 -9.185783 5.9469843 1.7864608 5.050209 8.491492	1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate is a 1-alkyl-2-acyl-sn-glycero-3-phosphate in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and arachidonoyl respectively. It contains a palmityl group. It derives from an arachidonic acid. It is a conjugate acid of a 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate(2-).
132282476	7.146667 23.047703 5.432671 -10.220356 8.616257 -30.853048 -3.5690217 18.503628 6.9167824 15.714821 15.86793 -18.399416 -4.230925 9.797086 5.916571 -8.750911 8.519852 1.1162534 -45.066914 16.623604 -24.302542 -24.89362 -22.123457 -25.167364 -20.54996 13.170364 4.2733955 24.987368 -9.72994 -17.063848 1.5301496 -2.6826682 4.479487 21.081213 28.224669 10.737545 -1.2977781 31.05263 -2.5666306 6.176614 -18.072601 -3.759881 -4.4875126 -8.056533 -25.040646 -1.5365266 5.463727 3.148676 -2.1084433 19.682817 25.360817 -0.5887062 18.207426 12.842102 25.003448 -9.1293 2.20222 1.6449403 -8.061701 -14.4611845 3.6987796 -19.951 11.507843 26.684233 -2.162483 -2.474267 5.313122 2.629716 7.2190967 -0.44300184 -0.12239565 7.8223686 -26.205633 15.609304 -0.89268327 1.0013117 -22.793076 16.736132 5.8984585 8.421019 -16.918934 -12.870978 -0.74447906 13.476464 4.997081 -4.253696 16.855127 8.117238 26.028666 -15.554781 -3.4191208 2.816833 11.553379 3.0308883 -6.465529 -3.0799584 17.06207 -3.4161634 10.158565 6.7702446 16.358091 11.560046 -17.699158 -2.8263807 -2.5103714 3.4846804 1.7051787 0.15354061 9.735699 29.884787 -23.076958 1.5804155 -14.076255 -3.1940618 19.708004 -7.154886 -4.391182 5.247165 19.556204 20.821426 26.174925 2.6917412 -33.863346 -2.1381116 15.010359 -36.950653 36.583195 21.992208 -7.4882474 26.068893 19.548021 -3.5097373 -24.273216 26.303516 36.60711 0.36124694 13.361667 2.400936 37.79046 20.022408 -8.53754 -4.163234 5.1384497 20.404514 39.0754 -32.601456 -13.734725 38.723526 -33.209835 5.9478464 21.773508 2.1320639 -28.817167 6.242251 -12.9052515 10.756048 29.269058 30.204714 37.961845 -14.121583 -25.574278 2.123387 -29.080679 -13.841383 13.658763 -9.899309 40.872646 21.032452 -21.281595 2.1341383 12.243691 19.885933 12.650014 -7.2374034 -0.95619035 -7.3440194 36.512173 15.476991 -11.649394 -12.098933 -0.2431669 -1.3417523 -12.872336 -0.73517966 20.507067 4.053472 -2.4438043 -6.9715834 6.701525 4.046879 19.429749 21.310795 1.9444916 -4.597045 -5.0390496 10.931115 2.6698081 1.9150379 2.1089547 0.45647195 -12.677077 -10.94762 16.98145 22.163595 6.2537227 -3.0286562 1.5314927 -3.6500554 10.246269 15.244059 2.9760516 2.7858512 0.5470325 -4.7427306 -0.25117877 14.598479 -10.5156555 7.6889257 18.008043 -5.583707 -6.22608 -6.0373673 -11.288938 13.128502 -29.05041 -11.786546 -12.316331 2.5925047 -0.9317226 3.6914794 -0.26846725 13.648557 -9.787921 -7.1145496 -2.5328271 2.8735404 28.752659 -2.6834831 -9.599347 -6.3547454 4.068665 -3.1457207 -0.17673436 -6.4553003 16.655851 0.9791958 4.019485 -12.434371 -6.2182884 1.6050717 19.117601 7.703206 2.8997912 4.0415745 0.03655541 9.029082 8.542924 -30.557613 -12.048986 -4.362038 -6.2978463 -14.066503 -4.6433735 -5.57305 10.676432 -6.444386 10.682486 -2.1230388 15.935162 -8.666764 -4.673908 3.8561752 14.143286 -2.1558726 26.3216 16.82166 -7.127768 -19.389309 5.549489 0.57224303 -1.434995 -9.671343 -8.847876 -1.5272198 18.957579 -11.552732 -1.748437 -8.03987 17.054424 -0.8645215 18.593256 -5.741656 24.070944 -5.478993 5.8064413 -26.455713 1.8587154 6.3371687 11.332436 12.366124	Oscr#30-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#30. It derives from an oscr#30. It is a conjugate acid of an oscr#30-CoA(4-).
70678915	-0.23175472 11.559385 -4.9544888 -22.242668 -9.132826 -17.238386 -4.985486 12.966525 -3.2672353 22.70464 18.49833 -13.939099 12.492845 9.0186615 11.379264 -17.820475 14.997222 -2.1290107 -41.065224 -8.215083 -3.0695353 -23.315744 -17.623034 -25.102346 -14.2978325 -2.162581 9.254438 44.439873 -12.736937 -20.942747 -2.7688715 -1.5776734 7.6987367 10.844168 32.070557 13.5243635 -2.0964246 18.41617 1.8013266 -0.27356532 9.623601 -3.855876 -1.9951255 -20.302748 -25.282671 7.9465346 0.766191 7.3511195 -3.504564 20.658562 24.669235 -11.479461 26.806847 24.603067 24.036835 -9.714795 -9.559611 -1.6020801 -6.525467 -19.705217 16.313112 -19.102402 6.8974133 31.672953 -15.289193 11.769106 11.045643 -8.070028 23.190804 -2.7384484 13.667932 13.442272 -40.646175 8.803984 -8.876916 0.16694075 -28.37806 11.328069 11.9838295 -9.74101 -24.051037 -3.655991 -11.012735 12.932514 7.3322096 -2.9092553 9.0150795 -4.707346 23.124693 -8.052476 -5.874546 10.44265 25.54698 7.8870482 -4.939837 -0.93201756 22.178503 -0.655589 12.977387 -5.661105 16.114748 -0.5290648 -25.693443 -12.278464 -9.849385 11.57178 -4.859446 -6.381836 15.937994 19.514198 -16.79434 7.496137 -29.506353 -3.262275 0.06037695 -14.108298 -12.582921 12.252288 19.10059 33.237347 26.93709 5.8977165 14.0948925 9.394789 10.03862 -47.70973 34.33814 28.654264 -10.3537855 29.249083 16.784096 -1.091176 -33.80926 26.227362 34.117348 -6.1768813 0.9524643 7.249531 57.51214 30.87908 -19.398397 -1.0812823 -4.364782 21.792166 26.446127 -64.387276 -9.443499 20.989376 -43.356533 5.6767855 -9.904415 1.20101 -45.84975 19.846899 10.518708 -3.712904 25.420889 37.527824 51.653717 -19.764263 -46.371418 10.500917 -16.149992 -23.153322 10.959591 -5.3344116 17.7061 31.32294 -26.852432 6.418749 16.633808 33.477345 1.6296796 10.293123 -17.495405 -11.28428 40.964287 30.638674 -15.227239 -17.179684 -4.0856676 1.207502 -23.652609 -1.1265961 23.494709 7.3794413 -11.908814 -0.9985909 3.0938325 5.6913376 6.3367777 36.627518 14.700381 -9.28025 3.5233111 7.175467 20.421892 1.8760587 5.1257606 12.895639 -7.1213894 -1.2227384 16.733261 21.734144 -0.38705468 -5.1855955 7.3959394 -8.994689 8.87533 6.544516 -14.725234 7.925523 -1.0233984 -23.675001 8.711712 -1.6040038 5.344795 -1.9360986 25.647167 -5.3207936 -2.733128 25.131683 -20.840914 16.543776 -34.98852 11.225035 -14.95922 10.303657 -1.0255626 10.965843 2.080594 8.520096 -13.33145 -16.470963 7.8138375 4.9074936 14.838921 -16.178633 -19.06474 -24.393845 -3.331352 12.255434 0.7698707 -13.845771 -0.44554412 8.907637 0.25381538 -3.9761932 -10.266924 20.12921 11.414635 -0.404198 0.93384624 6.8229976 5.742541 -3.4011958 14.372899 -23.107521 -9.83637 -4.993713 -6.8957205 -29.433893 -11.979843 -2.2729745 4.6597095 16.221731 13.735107 12.028843 18.107769 -10.232456 -12.239601 -6.2732377 14.969579 6.299894 8.415568 24.989916 -5.482869 -3.4245212 14.620977 4.3633747 -26.934372 23.603897 -15.221154 -3.9798715 20.452118 -9.63189 -4.4916115 -6.7396264 31.855078 19.249203 26.366165 2.379875 21.46714 3.1858182 0.06906642 -24.5512 1.578093 11.798249 11.880915 8.788506	N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate is a polyprenyl glycosyl phosphate consisting of N,N'-diacetyl-alpha-D-bacillosamine linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of a N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-).
9858729	1.3582429 7.4303546 0.08487162 -6.4524717 -0.8843042 -7.194055 -3.9164326 4.833413 -5.5342937 2.8708715 4.916578 -9.058656 0.12825823 0.86751556 -0.13034874 -3.0829394 0.053123407 2.1841547 -11.282476 2.4988055 -6.3340364 -5.5215335 -1.0814348 -10.74316 -3.948156 6.5725455 2.8950212 8.063564 -5.808206 -6.5762167 0.55181414 -4.5942664 -1.2841425 6.9403663 7.605948 6.529591 -2.9182062 9.180609 -3.867536 6.1221414 -2.505053 -5.716485 -0.44695902 -1.2078598 -9.567901 0.9563051 -1.8739829 3.2698293 -1.8198693 6.634144 6.171473 3.4605618 4.8250566 5.414551 3.8882432 -3.8417401 2.0966294 0.9944569 0.37513593 -4.33676 -0.7737535 -10.700629 3.3903444 10.218619 2.559218 0.24297294 1.9509032 -0.8327918 1.3913224 -2.4851713 2.4007955 1.7969311 -5.3846517 3.7140968 -2.955373 1.2881738 -3.3286366 4.928433 1.7341099 2.2472508 -6.2870283 -2.3544261 1.7686636 6.2459965 2.180575 -3.7410214 1.8972948 2.4513931 10.269922 -3.868332 1.6033763 1.9375031 3.9244652 -0.72888684 1.740219 2.4978342 -0.4050788 -0.04936534 0.6375284 4.053906 5.217682 2.391807 -5.6569557 -3.8819485 -4.1727123 3.0893078 -2.8952477 4.2753344 1.7000043 6.5868897 -5.3707023 0.70191747 -8.256061 -2.4457576 0.95328915 -1.7115358 -3.681948 4.9160285 5.1039524 8.976743 8.735255 4.0441008 -5.573958 0.83174264 3.4064052 -10.243323 7.154111 10.481419 -3.3293622 3.5593505 9.325366 -2.8663547 -4.087583 2.0427473 6.89129 -4.3930907 1.5345517 1.5768962 13.2164135 -1.0245302 -4.357224 0.88837844 1.4544034 6.318225 9.069422 -13.119068 -3.769568 6.774071 -5.6843305 1.5079284 1.1850395 -1.7313471 -9.1273985 3.8743088 -2.4518266 1.4135524 4.5996614 9.338519 11.660755 -1.2858742 -8.445212 3.5027943 -2.4194236 -6.458627 5.452364 0.6748998 7.1020846 5.0927124 -3.0130417 5.585997 0.91226196 9.984734 -0.7307646 -0.35871047 -3.6153457 0.4270178 12.55779 6.6060514 -8.653135 -11.666926 0.56982875 0.06559731 -8.02937 2.2257228 7.064142 4.1533365 -2.7690687 -0.90424424 5.83886 7.969325 3.849104 10.565943 -1.4746861 -2.7170992 1.1001569 2.9512668 2.9747243 4.6045566 3.9039755 -0.38477883 -2.9421282 0.9643028 2.6254423 2.4314218 3.2268584 -4.8003497 0.0032292195 -1.5862334 3.216629 0.26067895 0.29748142 0.15941007 3.782623 -6.389655 0.8498038 0.091064095 -4.725791 -2.5583649 7.0507555 -3.9652047 -2.7379127 4.2548933 -2.7728333 5.052872 -14.242214 1.7102585 -5.834886 2.6386466 -5.7016144 7.4080462 0.7279108 1.5231564 -3.169018 -3.6471567 3.5241377 -2.9735007 7.6986823 -0.47850984 -6.0693865 -2.687775 -1.8539562 -2.4562624 2.6027153 -3.2725499 5.792805 2.6865687 -1.5698848 -2.956735 -4.7505713 5.3666425 6.925578 0.8500232 -0.8853809 4.986125 1.1625762 -4.041889 6.9971128 -3.4178376 -6.0798593 -2.0597048 3.4490783 -4.8346357 -1.7949353 -3.4082966 3.7892106 2.6927662 4.4694705 -3.966721 6.8302164 -4.036352 -1.7277796 -2.8310695 -0.9229544 1.3304263 3.6668503 9.773597 -2.5851455 -1.9062146 4.980857 -2.718507 -5.3463206 1.8930581 -0.105845705 1.0739585 8.840617 2.6683228 -1.3590068 -0.38809133 7.3342724 4.488949 6.5533805 1.2425328 7.0856843 -4.232359 0.14229102 -7.211419 1.8646625 0.13023356 3.9067392 3.4999225	Pinellic acid is a trihydroxyoctadecenoic acid with hydroxy groups at positions C-9, -12, and 13, and an E (cis) double bond at position 10. It has a role as an adjuvant and an anti-inflammatory agent. It derives from a 13(S)-HPODE.
10986305	-0.8348589 4.267746 -2.2972667 -0.23637679 -0.026233297 -2.3718753 -3.2931526 2.8165433 0.0010038167 1.0272132 2.789413 -3.8785498 1.2507696 6.347765 0.92948884 -1.844898 1.8772851 0.79429406 -7.2205377 1.7295692 -2.5722404 -1.4330797 -1.8883392 -1.5699719 -2.8307648 -0.709373 -0.34356073 3.1281657 -1.2585077 -2.5865002 0.09111039 -0.29884383 2.2308323 2.8111188 3.7116358 3.7473645 1.3540212 1.0747424 0.7413477 -0.4962844 -0.059168965 -0.24797952 -1.0155876 -1.5846429 -2.2915125 1.0058327 3.0472715 -0.7803327 0.45006785 -0.2809592 2.543908 -0.96467155 1.061008 1.8570498 -0.84293234 -1.1568272 -0.6477089 -2.9750078 -2.5155392 -1.4697635 -1.2102189 1.0031275 0.68907374 1.1238123 -2.5388598 1.5725223 -0.05015771 2.8567672 -0.20622636 -0.5446571 1.2138629 1.3744571 -2.3459494 -1.8841478 -1.1794354 0.49671412 -2.9308493 3.1589084 3.6170554 4.7725263 -0.007905238 -2.7474306 1.9154251 2.1112943 -1.4607592 0.41017702 0.59786594 -0.19775614 1.9527769 -2.6663132 -2.6658034 -1.1296703 0.7532947 -0.15638041 -1.1709219 0.9223359 0.48711902 -0.56807166 -1.8551689 -0.44311318 -0.4279101 -1.5152029 -2.8538785 -0.94248426 1.4631741 -0.94791734 2.2312422 -0.45394158 0.7204006 0.18385118 -2.3198614 -1.9357822 -2.4583008 -2.4942954 3.3117313 -0.5203114 1.7107679 1.0426474 2.388375 3.4487765 2.3737013 -1.3379931 -4.8017793 -1.231904 3.240478 -2.8258467 5.6994553 1.1602017 0.3423655 1.2261981 3.0243425 0.07234508 -3.7003875 1.3275764 5.20322 0.84553117 0.8848901 -1.8338736 3.1946383 4.9299297 1.0148588 -1.6509253 0.4544456 3.4679856 3.5009065 -1.1472616 -1.2712548 2.9685209 -3.6636147 -0.9286034 3.6949477 0.13006988 -7.8022165 -0.9043294 -0.64445376 -1.0794346 3.1322353 0.17313625 1.4780916 -3.7793872 -0.51545525 1.7890153 -3.255706 -1.424572 2.765125 -3.37647 3.9167583 1.9414469 0.09707719 -1.5627733 -1.416799 -0.59029984 3.2975354 -2.5444312 1.1944734 -0.6095358 1.1802796 -0.8642535 1.5995604 0.9731104 1.1158938 -2.0811243 -0.74645793 -2.2963593 3.0079916 -2.7587698 -1.9917237 0.9929576 0.6156014 -1.9879957 5.4475217 1.0592271 0.4674001 -0.89870036 -1.9173218 0.78566605 -0.24050352 -2.4012728 -0.489504 -1.2226901 0.9046781 -3.352846 1.4357479 1.3299302 0.61254174 3.5420957 0.90212286 -2.1046176 4.491178 1.1093866 1.1236949 4.356221 2.7252195 3.061078 2.2456112 0.45363915 1.9011663 2.5169375 -1.1135458 -1.0094975 -0.12170516 -5.2270966 -3.218189 -0.32248202 -2.5953383 -0.8265272 1.9605819 -3.9733334 0.20272005 -3.2939022 -1.4218086 2.8383536 0.6475161 -0.71546 0.032359585 0.044078022 0.7884722 -1.0345068 2.1019125 0.05695367 0.36524674 -4.191963 -1.803047 -0.501863 1.2043825 -0.2090085 1.7397779 0.98260236 0.15893994 1.2663963 2.866111 1.1959348 1.9604615 0.8069116 -1.2554227 0.23114267 2.085993 -3.6415427 0.18568581 -2.0281465 -0.19380677 -2.6783955 -3.34583 1.2953632 -3.1696744 0.5834541 0.92867213 1.093607 0.97868794 1.8190329 0.8414098 0.6636187 0.77391714 2.1367846 2.7813613 -1.3326544 2.9368804 1.2210443 0.20586637 -1.1927155 -3.011973 -2.013202 -1.8121461 2.3512375 2.3643355 -2.524822 0.3229594 0.20330621 1.3974472 -1.0278339 0.62806845 -0.093415976 2.6013367 -1.517102 0.10543063 -0.8661699 -0.26155734 1.0919616 -0.47445792 0.18067387	5-formylcytosine is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a formyl group. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone, a nucleobase analogue and a heteroarenecarbaldehyde. It derives from a cytosine.
17765245	-1.4397151 4.6655207 -2.6937122 -1.9822154 -2.257229 -4.6933403 -4.202667 2.5210392 -1.0456622 1.8873205 3.0085516 -3.5111308 0.6980205 4.7892766 1.9789659 -2.8355563 1.5151058 1.7130771 -5.457142 2.1504397 -3.1055505 -3.508085 -1.482479 -3.4527006 0.2320436 -1.0653578 -0.9381231 4.338106 -1.6099786 -4.7942586 -2.5832748 -1.9995147 1.4274662 2.5173366 0.772193 4.424341 0.37330773 0.72417736 0.5605406 2.0534139 -0.98619914 1.2376271 2.7226071 -3.2349212 -1.2151957 -1.7124517 3.9202118 -2.6407099 -1.7702392 0.8201057 6.3709335 -0.23613419 2.1048853 4.0726066 -1.5106976 -0.05055806 -1.575593 -4.7148337 -2.4878721 0.20299682 -0.5276542 0.58506906 -2.8707864 -0.53528684 -2.2528577 2.581688 0.8627288 2.6689956 -2.1109383 3.3078961 1.8772807 2.2811387 -1.5688868 -0.9608186 -1.600471 -2.5879872 -3.6063583 3.9615915 4.3317165 5.9239745 0.2137924 -3.5347795 1.2307093 1.2007602 -0.8243532 -0.93078625 0.38596135 -1.5524156 4.6606593 -1.769308 -1.3984028 -2.8092606 -0.9472033 1.2530469 -1.4538188 1.7866191 1.2983233 -0.6688535 -4.158677 -0.6697959 -2.6850934 -3.655987 -4.872243 -2.2894533 3.4030907 -0.5660058 -0.021022292 -3.7331486 -0.037238702 0.6904088 -2.3378046 -3.4377947 -3.0231552 -1.5184839 4.274869 -0.70667183 1.859318 -1.0000632 1.9719765 3.1192937 2.1871183 -2.3359683 -4.044994 -1.5820577 4.994959 -3.4892135 4.761701 3.354883 0.56981844 0.6514471 4.4728975 1.1180068 -4.6279874 0.088743925 5.6380715 3.20619 -0.066601664 -2.300574 1.563041 5.061786 -1.3224572 -0.5801585 -2.3030362 3.1414316 5.4619384 -2.8830237 -1.7379265 0.08913118 -2.1572042 -0.008239776 5.5143285 -3.661286 -8.707719 0.61856616 -0.013150945 -1.2700205 3.515143 -0.6996362 -1.195509 -4.411086 -0.33949783 1.8404908 -3.0034962 -1.2020617 3.2094202 -3.799075 6.108429 1.4773393 -3.374452 -2.4421437 -0.59235007 -1.2498279 3.8046093 -0.7808627 1.7827938 -2.8695245 2.463186 0.8899292 -1.3723383 1.1918157 4.688808 -0.21128191 -5.305966 -1.9217702 0.4846073 -1.2566268 -6.437856 4.713945 -1.0707794 -0.05669813 4.3767586 0.67025256 1.3538128 -0.994907 -5.173973 -2.2087142 3.722929 -0.8028716 -1.1570947 -1.1370581 -1.4330242 -7.1946473 0.4875567 3.3095763 0.20490001 2.4706476 1.7289914 -3.193104 4.751045 1.6500714 -0.31337717 6.100798 2.1850464 2.160161 4.1418653 -0.5915998 -2.849327 0.6960685 -0.30362046 -1.4745381 1.7125115 -4.8032107 -2.9859085 -0.79208946 -4.9667606 -0.8310832 5.719119 -1.6890293 0.2745335 -4.441303 1.233889 5.9051957 2.2264853 -2.8639033 0.050222106 -0.17103776 -0.7207235 -1.5854785 1.7160108 -1.6030877 -1.2230147 -4.604042 -4.732293 0.4201249 -0.4696865 -4.471649 4.221133 0.5928425 -3.1414452 -0.25876927 3.7420857 3.4372158 1.3470305 -1.2921963 -1.9168739 -0.5451776 3.522724 -2.011928 1.8553684 -4.4239874 -0.25071838 -3.3615305 -4.2460566 2.5731769 -3.7442782 -0.7971103 0.31341833 1.698089 0.39496332 1.983804 1.703181 0.3603322 1.678663 7.841012 5.6808925 -1.7019072 3.5009232 2.587193 -0.01630269 -2.0326307 -5.8460712 -4.5890956 -2.66826 4.161721 3.3602266 -2.2981462 1.470849 0.2608645 2.987673 0.15007861 1.5669199 2.1140306 4.2341456 -1.3100519 1.218557 -3.3122714 2.907358 -0.25846314 0.4421761 4.4568667	1,4-naphthoquinone-2-carboxylate is a dioxo monocarboxylic acid anion that is the conjugate base of 1,4-naphthoquinone-2-carboxylic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1,4-naphthoquinone-2-carboxylic acid.
119570	3.969521 5.3122306 -3.1881726 -1.9498101 1.6201842 -1.0546211 -4.6971226 1.1487334 -3.0669956 3.7792633 3.5064218 -4.0444427 0.46287596 4.4559107 0.4582637 -1.3573953 2.9085958 0.16786182 -4.9394956 3.020323 -3.3315227 -2.57224 -2.706119 -2.7303329 -2.777824 1.4160893 -0.3280856 4.3597417 -0.91010064 -2.5924034 1.3307542 1.3895116 1.0885957 5.493091 4.429611 1.3327512 -0.9249265 1.886201 -0.1268054 -0.6626583 -2.1944153 0.3720093 1.6434329 0.07847762 -1.6762791 -0.22750452 3.9316823 -3.1411083 -0.5287368 1.4846498 2.0309088 -0.20363072 2.013395 1.5477786 -0.28203958 1.5580106 1.5503953 -0.23171109 -2.273191 -2.5534847 1.2438655 -2.2124343 1.5832058 3.793738 -1.0598826 -0.09475132 -0.24278551 1.8820577 -1.5683613 0.5281588 -0.21716821 1.43767 -3.9100091 -2.3130534 0.57425296 -1.2101941 -2.2924047 4.8876686 4.5575895 2.4128942 -2.0572023 -2.8792357 -0.6625546 4.298323 0.7656757 -0.83746594 0.68129593 -0.59754235 7.3795776 -4.1610975 -1.0389777 -1.8389692 -1.9533865 1.3627999 -1.4030304 2.3441179 -0.3468831 -1.434531 0.46567756 1.1926562 1.7005651 -4.613412 -4.075659 -0.081093065 2.4889026 0.7854726 -0.7675134 -1.5226859 -1.6421825 4.0785217 -3.941269 -0.4493527 -2.1305504 -1.8958198 4.2553434 -2.974923 1.3042127 1.4143481 1.8901353 4.8518906 3.03653 -1.5254221 -3.1919308 -0.60163075 4.5965776 -4.291421 7.5747247 2.2482576 -1.413888 5.608906 3.7695062 0.30688515 -6.005066 3.3071098 6.6037254 -0.3695088 1.5525563 0.6491045 3.3816016 4.1132545 -2.23233 -0.9941727 -0.31380174 3.2412038 1.424185 -1.8325105 -3.4639328 5.359866 -4.948523 1.7077574 1.5807598 -0.3931086 -3.173673 1.2653301 -1.8186873 -2.3687053 4.2770696 1.6358752 2.1994247 -4.9835873 -2.2611375 -1.1600263 -6.8176246 -2.0324962 0.17162642 -3.8623655 5.15297 2.917322 0.10728067 -0.9026037 -0.9685567 0.0009587705 3.2382894 0.25493172 0.36226156 -0.4925943 0.9401432 2.6410272 -1.7520659 0.2863937 1.813214 0.39437935 -0.8948738 -1.3876071 4.550578 -0.10024102 0.56846803 0.30069727 0.24899107 0.32997775 5.0942383 1.8864692 1.378979 -1.0039957 -2.0285091 -0.12832779 0.5161979 -0.7581436 0.32855827 -0.49122918 3.0520296 -3.8171802 2.78455 2.740226 0.9189938 2.503378 0.13276935 -0.8914483 1.819212 2.3083358 -1.0074041 3.1091871 2.767169 2.0530033 3.0505378 3.7517066 0.1544191 -0.9143224 -2.5131953 -0.087529115 2.284158 -4.8597574 -2.2789598 -0.20204762 -3.5474193 -1.7704799 1.2570119 -3.6484342 -0.32658234 -1.2654365 -0.8461783 0.7050115 1.0207162 -2.2505155 0.7549826 3.370166 1.1061535 0.6551742 2.4852848 -0.7545717 0.26912734 -4.421618 -1.0920501 0.88816047 -1.6229693 0.15695217 2.9420035 0.986544 0.45756632 1.142352 2.2067628 1.8511932 2.0532718 1.370257 -1.4793634 1.3355458 3.7805638 -2.932128 0.8366157 -3.561966 -1.1503966 -0.85322374 -4.4829245 1.5226129 -2.118028 -0.8179319 0.0096072825 1.2052139 3.3838022 3.4132848 -0.90617865 0.9242431 1.3710908 2.4952872 3.9049962 -3.9420583 0.83690816 -1.0466919 -0.8610258 -1.9504601 -3.2271805 -2.8201334 -0.42498428 2.037718 1.7980906 -2.7019405 0.42705613 -0.43938822 1.631595 -1.1056488 2.3270788 -1.8289096 3.6834598 -0.7085177 -0.19906215 -6.3303733 0.8465188 1.3117081 -1.2481599 0.84962267	Pramipexole is a member of the class of benzothiazoles that is 4,5,6,7-tetrahydro-1,3-benzothiazole in which the hydrogens at the 2 and 6-pro-S-positions are substituted by amino and propylamino groups, respectively. It has a role as an antiparkinson drug, a dopamine agonist, an antidyskinesia agent and a radical scavenger. It is a member of benzothiazoles and a diamine. It is a conjugate base of a pramipexole(2+).
53359576	-5.1693234 1.619972 -0.03336899 -4.0176206 -1.4411675 -8.456907 -6.6358476 -2.6459517 -3.290068 1.7657393 10.839064 -12.018054 2.3955574 14.65905 7.325771 0.07991274 3.538986 -0.108596295 -13.276699 7.6067 -4.864691 -3.8542054 1.732083 -7.41811 -1.6549412 0.478274 -1.2530547 12.595991 -2.7821887 -1.5524824 3.0581455 -3.8764105 2.380156 5.1593275 1.5529699 4.3982825 -0.5715093 2.3409631 0.8850479 -0.6862772 -0.68659604 1.2605844 -2.7568583 -9.00815 1.7043513 -8.815158 7.461468 -5.875729 3.0934439 8.610579 6.736543 -1.2599038 2.7182887 5.077611 0.57907224 1.8382239 -3.357626 -2.6821811 -4.565237 -3.441887 -6.486281 -4.857121 -2.6720555 7.215577 1.1543014 -3.982938 2.9041128 0.67053473 0.48453966 3.5566502 1.1038138 1.2146703 -2.3964438 1.6624715 -2.6166043 -2.3994381 -7.667304 10.751975 6.8381996 8.913102 -1.2662898 -3.1634784 -1.2740357 1.0682046 2.9709468 -1.8101783 -1.377852 -4.1223426 13.688526 -3.7093337 -2.8753188 -4.899805 0.7594156 -1.3818922 3.6486056 4.3436213 1.6136879 3.3107371 -4.253827 -0.1838185 1.7917686 -6.7971053 -7.1000123 -4.2204866 3.2464085 2.495653 -0.061240558 -6.965213 2.2877405 2.5911822 -4.5012884 -5.105876 -7.8556476 -0.7683163 6.234187 -2.4245532 3.343945 1.1671721 1.912246 4.7082 4.9500937 1.1894052 -4.1017637 1.1934925 8.4473095 -10.342657 7.3965425 7.8052015 -4.527691 1.215554 6.391039 0.46992528 -10.010958 1.6043243 8.567085 4.296521 -2.1364388 -1.2268264 6.8465233 4.665504 -6.638747 -2.1262808 -3.5296223 3.7424288 9.91611 -11.578883 -1.316966 -0.48616064 -6.0948443 3.2705328 6.370238 -3.4455397 -15.924824 4.078561 -2.9040496 4.017706 5.949241 2.2620847 3.1740947 -7.3033314 -6.6472673 0.9848161 -1.662983 -5.5532527 9.888546 -4.0413775 10.94302 6.6111655 -3.070379 -2.8697531 0.59042555 4.899299 4.2504935 -0.8402799 1.5792849 -3.7721713 6.611257 5.0819845 -9.182699 -3.9602144 6.5049033 -0.68034977 -6.7271357 -2.1859634 7.4363327 -2.3959615 -6.997872 5.4017496 1.1239958 5.4691005 3.4166675 -0.44997424 1.6916943 -3.4989145 -3.7514486 -0.13619173 2.106255 -2.3293607 1.3582451 -2.0588174 2.8661203 -4.8932524 3.6414378 3.355609 -0.12754138 -1.4557605 -1.690818 0.0010697246 5.148573 3.3855765 -1.8579105 4.043595 0.47053248 -0.8771682 2.97447 1.7643043 -3.8646052 6.4259243 1.4380833 -2.540761 3.924883 -8.605629 -5.697126 0.99211854 -9.453436 -1.0374552 7.3705254 -1.7453476 -2.2553723 -2.6140544 4.336698 10.7616825 -1.2000527 -5.530029 0.26067436 1.7984102 -1.5589685 0.2951175 -0.35954466 -0.7967042 -0.69189537 -2.3453977 -0.13299917 -1.5380725 2.3233345 -1.7540971 1.5867994 -2.2376406 -3.5360556 1.5947087 -0.65574557 6.055231 4.909943 1.3833935 -4.451472 -1.8209829 0.9608583 -4.6832485 0.93068266 -3.390491 -1.1116836 -5.638027 -5.2964926 4.6610403 -5.207663 1.8458353 -1.447761 1.8299073 0.7953459 3.6573503 2.1125994 -5.6402063 -0.4909345 7.7368326 11.568876 -4.852767 5.3689184 6.3993425 3.1424606 -1.451484 -10.359283 -5.56277 -9.474856 8.723497 10.241696 -3.1265838 5.0163355 0.67738247 6.665791 -0.967921 3.109998 2.2800264 8.362469 -6.2284927 0.8752202 -5.3541617 -1.0514482 -2.1106572 1.334229 6.1144876	(+)-(8S,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxylignan is a lignan that is 2,3-diemthylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 4 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of phenols and a lignan.
51351809	-4.63041 15.387414 9.092575 -0.45337176 1.8820393 -41.24367 4.3886094 -1.0903003 25.332287 8.367677 -1.8149524 -10.914128 -19.811522 14.671462 10.575855 -5.669624 10.758615 -17.19472 -49.421238 23.189684 -11.378207 -30.060799 -22.583073 -10.42568 -19.267494 5.1947823 4.746808 11.937989 3.457315 -11.780124 4.3766613 -3.0783193 6.7584596 17.892939 35.236378 -0.31888342 -10.240797 20.521957 4.974657 -0.032501273 -23.569025 7.500227 -4.083843 2.8039935 -6.121193 0.854983 -1.7763178 14.195018 -2.1624794 42.80631 14.280294 -6.1450424 20.128143 2.1492264 30.94277 0.7171585 -8.10484 19.180033 -7.5166564 -4.280699 8.5905905 -15.359408 1.4215711 11.275152 -11.922325 -0.9683496 8.120837 8.601683 -2.469939 -16.379469 1.8051482 9.757202 -18.792591 9.562634 1.1514767 -13.080238 -33.483246 23.652218 -2.9789002 4.4247303 -17.372461 -15.036958 -10.4925585 5.3288918 10.453165 -3.6270864 19.318848 5.698691 15.521428 -7.5925026 -1.9535135 -1.4668323 -0.7975322 5.8941765 -2.730426 -10.714185 17.718712 6.6314507 0.028135031 -7.3967185 19.036566 -1.1483979 -28.055637 -0.8758347 19.14113 8.993188 -1.0294843 4.0750823 4.116658 8.853022 -14.390459 12.948046 9.368557 -4.9596105 29.951466 -19.497736 -9.457141 9.837916 21.451385 16.165712 19.822521 6.5513573 -24.598106 -7.580403 12.209308 -39.979733 31.750832 16.098724 -25.48253 16.390978 -0.54419076 8.298816 -23.546705 32.111004 43.974007 9.73345 11.685273 -6.7154875 30.276575 27.556734 -17.118063 0.50679064 8.505398 8.267809 45.39611 -14.37155 -16.4954 32.500816 -25.77638 5.1065855 19.480988 8.305715 -19.455954 7.4700766 -0.66531456 13.216078 37.273754 20.345398 39.666527 -8.878832 -36.708412 2.3979938 -17.172733 -1.3464859 12.1963415 -5.241819 57.889606 14.862125 -20.73865 -0.21421134 16.237692 22.46675 16.910347 -5.864611 -6.2689104 2.3778653 25.831867 24.503637 -5.836851 -2.6838877 -22.30115 4.830155 -20.361048 0.014239967 2.7162125 -7.885472 7.6248474 -17.65123 6.387451 -2.8193302 13.589406 10.924622 4.588608 13.941856 1.5991795 16.025356 3.1440358 2.2421334 4.088825 4.466148 2.2149405 -2.8670986 11.253033 26.784779 11.311758 -2.3709066 -5.7926426 1.0025364 -1.030808 16.912819 4.7045074 -4.977836 -16.4015 -8.244053 -11.128833 16.982723 -4.616105 0.91861296 10.45816 -13.730171 -5.025714 -3.2444615 -0.6612461 19.539362 -7.865876 -20.38372 -20.03235 5.368827 10.268397 8.779815 0.9403215 4.996118 6.4127345 4.0734553 -5.508646 2.4143896 23.454565 -1.3262453 -27.950558 -12.528316 -7.651086 -4.2451687 -1.779196 -3.9862409 17.85078 5.412658 2.774579 -14.895093 -4.9235654 -4.0934205 6.604036 6.9099326 -13.490339 11.535597 14.563102 18.081856 -0.37591183 -30.573923 -14.30411 7.700872 -15.312573 -12.928819 5.85924 -1.7374631 4.202791 -9.038927 15.158816 10.274207 19.254509 -3.5307171 1.8952124 2.1757479 1.9472377 1.3361422 31.523464 30.121046 -2.43422 -14.212938 14.936401 13.097031 2.379905 -6.999183 3.7283733 -0.28197157 20.287128 -18.250792 -12.214688 -9.08864 24.74794 7.4831123 8.773081 -11.596078 35.775196 -2.4635112 9.642959 -29.299728 -4.6334667 -7.946757 16.835958 8.086729	Beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a branched aminopentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.
136032516	-0.09405135 10.553629 -0.91108406 -0.9351536 -2.0409203 -7.2604446 -4.4765673 3.3378668 1.012853 0.93976325 6.6101775 -7.535438 -0.92863286 8.530408 -1.2332458 -1.1652337 -1.5319654 1.2849548 -13.774651 5.0296535 -8.236717 -6.040749 -6.1013794 -3.1620817 -6.933576 1.8922944 -0.8325478 3.4883292 -1.079473 -3.9260163 0.86277485 -2.93286 2.1434667 6.598215 7.249268 5.6031713 -1.0016018 2.6151254 -1.4612125 -1.6586254 -1.5653148 -0.63351846 -4.6130114 -4.9385757 -4.0134673 0.8286411 3.0926294 1.2852551 -1.7185837 1.3022468 7.3758984 -2.2674713 2.5800729 3.9111161 2.7448604 -2.720234 3.279449 -1.898886 -6.253421 -2.9187746 0.56360453 -0.9786637 2.6463177 4.702971 -1.6688845 -0.59062994 3.6501336 5.8274517 -0.23854694 -1.2239708 0.89837086 3.760534 -7.105085 -3.8428462 -1.0905514 -0.52423644 -4.955374 5.816392 5.88969 5.590184 -1.5353316 -7.4722776 1.3450025 3.120087 -0.48849386 -1.2813907 6.399266 4.2044873 7.413639 -3.1810327 -2.8429513 -3.018074 0.6602138 -1.0073639 -3.8479412 7.4827614 3.3079884 -1.4521285 -0.72625756 0.6249519 3.273963 -1.8689451 -7.5469337 -3.8612378 3.0816178 -3.738977 2.0409908 2.0664172 0.64346385 4.7251287 -5.2517805 -5.5532265 -3.9088056 -2.2493215 10.206326 -0.49747175 -0.3464362 -1.9863218 5.0609937 4.187556 6.394404 -1.21193 -14.971196 -2.2406836 5.516804 -5.0079975 10.662962 5.675393 -0.46584973 5.891839 4.9485426 0.5391791 -8.912953 3.049231 12.417965 0.055334464 4.948875 -0.9676647 10.100002 6.1502414 0.103598475 -4.1320734 0.3763157 7.991854 8.742384 -3.6483836 -1.6986957 8.968809 -4.4947557 0.74341965 4.4392586 3.7027984 -16.334263 -2.2526596 -0.04485567 -0.35056156 11.776002 4.7399526 3.6773725 -5.8519177 -1.5739992 1.1085299 -9.522346 -3.1798587 4.41608 -6.8868756 9.086096 2.8395948 -2.7307403 -0.09741245 -0.49367008 0.36913115 5.1975346 -6.7781754 0.8804802 -1.4181107 7.889775 4.6869135 4.0574703 0.6422517 -1.8861526 -2.0820427 -2.7682219 -2.0918515 5.9381285 -4.5815024 0.36119625 3.099662 5.778903 -1.6552856 7.517566 7.302046 0.0645497 -2.8289874 -5.557241 2.5443354 2.845051 -2.1167357 -2.5808406 -2.653678 0.1019845 -4.4861007 6.372011 6.3391623 4.368641 4.0165443 0.6056708 -3.3380094 5.858352 3.8185813 2.8304734 5.0218425 2.2603672 5.047789 3.817118 2.4231844 1.8197501 4.2371316 1.3324313 -0.46107748 0.8382741 -12.074022 -3.0224752 2.2151146 -9.060147 -6.063278 2.4036367 -5.09017 -0.7229629 -3.0536034 -2.3246114 5.3565383 -0.4183428 -1.2523493 2.5888932 -2.28882 5.3262787 -0.7597606 2.8948843 -1.3805267 3.7797656 -6.348375 -2.7266157 -2.5650427 5.3629193 -1.9143869 0.7795114 0.6749406 1.791834 1.8860786 6.8003755 1.851511 1.8545702 4.0921865 -0.9877835 1.4816667 2.621888 -7.841205 0.59296376 -0.91960734 -0.91461277 -3.9624116 -2.767446 3.4043713 -2.6075613 0.30119786 1.3139025 -0.07025775 3.8522842 -0.7462911 1.9511454 4.2753134 -0.031178817 -1.0301759 8.814683 2.1238296 5.497082 -3.768401 0.33865604 -1.2588402 0.03588205 -4.9668007 -3.2549632 2.870948 7.454588 -5.187066 -2.432904 0.7029875 2.882616 -3.3276052 2.7174664 -2.3467133 8.198992 -6.1606956 -0.1925264 -5.800226 -2.8886056 0.76242477 1.8991776 2.745785	7,8-dihydroneopterin 2'-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 7,8-dihydroneopterin 2'-phosphate. It is a conjugate base of a 7,8-dihydroneopterin 2'-phosphate.
3711576	1.0549424 1.6192389 -0.25316343 -4.8455625 0.12446022 -6.1334887 -2.7317443 2.4213247 -3.3727548 2.6688836 5.297479 -9.4098215 -0.79822445 2.176262 0.25996757 -4.7099576 -2.6239603 -1.2659528 -7.0689874 2.1058357 -7.789422 -2.7995417 -0.77342874 -6.292407 -2.2911875 0.26805162 0.7888134 7.1111073 -5.664742 -3.6198118 -0.23430708 -4.3744197 -4.4831867 5.565757 5.6233783 3.4158452 -3.369926 5.0023384 -3.1211073 2.18551 -0.5603136 -3.9088583 0.3854891 -0.95402277 -7.395413 -1.3756871 1.5366932 0.71003205 -0.8429084 6.8062515 4.349405 1.7689976 3.7297413 4.3297424 0.4711693 -1.4602208 0.93351007 -0.38917562 -2.7413912 -3.514511 -0.9215768 -7.2282615 2.8433855 7.246068 -0.38798755 2.2299886 3.3277192 0.16747338 2.0817976 -0.43206286 -0.45326942 0.57162964 -4.236304 0.71412647 -3.2041278 -1.1822615 -3.6136227 6.4320884 3.1251218 5.0141773 -2.9266195 1.0216533 -1.6058152 5.175846 1.5162172 -2.7720387 0.922679 2.1253853 9.721174 -1.422169 0.4059487 1.3688346 -1.3617673 -0.7993742 -0.19629376 3.5079217 2.352367 0.770094 0.2942832 3.9500604 -0.210378 2.7490094 -3.879574 0.05840666 -3.0069447 1.7346033 -2.3167553 -0.4811569 -0.7004299 5.0754204 -7.403626 -1.4656501 -4.7795334 -1.8460895 0.8656328 0.9413729 0.19512816 3.988614 2.599408 7.4978013 6.822112 2.3655727 -4.182809 -1.13121 1.6971797 -6.958485 7.2399287 6.70646 0.22410157 1.6506888 9.045285 -3.4876533 -3.6700034 4.391882 2.0636084 -2.3674786 3.0174747 1.5126182 7.9033246 0.01303868 -5.8302526 -0.4732227 -1.7317926 2.2763224 6.976421 -7.3452315 -2.2264702 4.4041452 -2.5186973 0.20070076 -0.22472978 -2.4252985 -4.5341153 1.7000222 0.4468519 -1.1469586 1.8970416 4.2378473 5.836518 -0.020692129 -4.8013988 1.1945798 -3.9468567 -3.6319528 2.2137518 -1.9443854 4.8951077 2.9285262 -4.94546 1.3441777 2.6378868 8.133598 -0.39734194 1.932308 -3.2315059 -1.8627217 8.349873 7.525491 -6.93278 -10.642412 1.9782192 4.4525423 -2.7418458 1.8116004 4.3102508 3.5457082 -1.1777338 2.8793511 3.8821216 6.687536 2.461423 9.305834 -0.5700165 -0.59315264 -0.012883514 -2.507669 3.368408 3.4241085 1.0620831 0.58894676 -2.3332949 -2.9093995 3.7895622 5.914134 1.4479535 -0.64613533 0.7945751 0.12994407 2.7560122 3.9739895 -3.1277578 -2.1005752 -1.195869 -2.6302032 -0.80382353 1.0375983 -1.8581141 -2.0951564 1.5887604 -1.6343416 -3.4722545 0.5522997 -4.11063 2.670714 -9.344293 -0.44125885 -2.3695378 2.7837088 -3.060145 4.735547 1.5461295 4.0861354 -2.2161775 -2.7777803 4.503165 -0.13245618 6.5225964 -0.5087717 -3.4309988 -1.5079762 -1.8005315 0.51428217 3.1938572 -1.6116095 2.4733548 2.2790246 2.2767642 -2.5343266 -4.3460345 0.6613568 2.17596 1.5858976 0.548054 1.0116001 -1.6471933 -2.207204 2.7274997 -1.6196127 -1.4940853 0.17252104 2.8916051 -2.0244358 -0.10673529 -0.22106808 4.275777 0.9663404 0.42412007 0.27345425 4.1402793 0.8681879 0.65573597 -5.83988 -0.6054733 3.586427 6.423089 2.330577 1.7684236 -0.32619306 4.8732104 -3.3095925 -5.57961 -0.056755923 -2.5432215 3.7565656 9.090166 0.1607678 1.2257355 -1.9043206 5.3152976 2.4677567 8.287099 2.2466986 5.8959675 -5.160574 -0.9245408 -7.742357 -0.8240625 0.8582194 1.5597776 3.84816	Tetradecyl sulfate is an organosulfate oxoanion that is the conjugate base of tetradecyl sulfonic acid, obtained by deprotonation of the O-sulfo group. It is a conjugate acid of a tetradecyl sulfonic acid.
72715834	0.9035481 2.2761078 1.5963318 -5.553729 1.1500759 -7.1598306 -1.619899 3.1833408 -3.4339848 2.4168975 4.797976 -5.8533964 0.60487455 0.5835171 -1.6010431 -4.9185734 -1.743108 1.3282442 -9.124166 1.7152803 -4.903047 -6.3675675 -1.2703607 -6.691241 -2.786797 5.3091674 1.126044 8.002834 -2.8766525 -7.931123 -2.1974216 -7.271664 -1.057226 4.13187 4.470942 4.697321 -2.5188668 11.264159 0.76189524 8.945636 -4.3696785 -4.016339 -1.172563 -1.4094118 -9.479927 1.5102518 0.86979043 0.24980375 -1.3329418 2.46295 7.073252 0.69781697 6.0530047 2.5603936 6.316746 -3.2818081 3.0099745 -1.448607 -1.7877433 -2.534152 0.65779823 -6.563078 2.1250954 5.7663097 -0.12354162 2.298972 2.3446426 -0.33346552 4.370992 -3.5373464 1.0110775 3.6450205 -5.866175 2.6446686 -2.8985536 0.013404161 -5.354111 1.4977256 0.72520405 4.5986295 -3.9512267 -3.489692 -2.290194 3.5600066 2.572602 -1.5178053 1.592384 4.997137 4.9571724 -1.0249952 -2.1028962 3.7360196 3.0930882 0.8758226 -2.5247762 1.8134845 3.5372596 0.06920419 1.4548978 2.0367012 3.673252 0.29303837 -2.492846 -2.6595943 -9.290042 1.081085 -1.0244359 -4.3381104 3.1760929 7.313496 -5.190549 0.51206183 -8.1554985 -0.40623084 2.8295693 4.1257954 1.5061617 2.4175482 2.8461182 4.2801733 8.626507 -1.3864802 -3.8606396 -1.2161037 0.88207257 -12.908415 8.324678 10.763542 0.34910634 4.6072845 7.4972773 -4.601902 -4.3925323 2.3974106 4.2637095 1.2582519 2.1391792 0.34956604 12.812509 0.6649699 -4.5907874 1.0789089 0.16047385 4.731434 9.745903 -10.255288 -0.1638351 6.556093 -4.395629 0.9978746 2.474955 -0.0072226115 -10.201614 0.31179598 -2.6167233 3.2485132 4.7447596 6.3716884 11.021638 -1.0873561 -8.897752 5.1921363 -2.9481156 -7.185422 4.2709074 -4.686283 4.0283003 7.650248 -3.2894363 6.0202403 4.1815114 7.0647717 0.73462325 4.314477 0.17928284 -0.40841103 12.0964365 4.371266 -6.2809825 -9.489873 4.9260745 0.5420216 -4.999925 -2.0411413 4.8913836 1.7317888 -7.639386 3.944699 2.1534925 6.660492 8.400302 11.841147 -0.08331173 -1.8987417 -2.8871667 0.014000922 2.3099518 6.18704 2.5147061 -0.5712437 -6.9499083 -1.1665831 2.7251987 3.1177 2.1639273 -2.3728015 2.6865194 0.89815223 3.497679 3.3363264 -3.102014 -0.43398702 0.8269604 -4.086811 0.71926576 -0.18311587 -5.478466 -1.3426691 6.7896934 -0.4403404 -0.9316201 5.2633123 -5.0160036 3.4397695 -11.399069 -0.94363356 -2.2908795 2.1604166 -4.0626955 2.715044 4.0915947 3.5407796 -5.3673935 -5.878188 4.7402797 1.66057 9.0394535 -1.4620458 -3.9843593 0.5622752 0.8044386 0.843807 0.9644118 -2.511062 3.249977 -1.2641808 -0.07046525 1.8464515 -2.8939126 2.2012548 5.0633345 3.527455 -1.699234 1.0382792 0.0008596033 -0.28714618 6.351574 -3.179998 -2.358759 -4.237536 4.2842774 -6.2699366 1.2543027 -3.5482342 4.9282594 2.6314816 0.39464518 -3.8214562 5.852346 -2.914897 -5.0455356 0.14573523 7.0300875 6.8748956 3.8528373 5.020769 -0.2559815 -2.9884262 -0.18893048 -5.205969 -4.2375226 -0.36340255 -2.022007 -1.4461036 5.0966725 2.3371272 3.6962812 -2.7276537 2.978821 -0.49867976 10.973059 3.7110717 4.9548593 -3.261341 1.9299895 -8.463732 -0.29319257 3.1713943 5.901526 4.6034083	O-suberoylcarnitine(1-) is a dicarboxylic acid monoanion that is the conjugate base of O-suberoylcarnitine; major spoecies at pH 7.3. It is a conjugate base of an O-suberoylcarnitine.
25181547	-1.994213 5.645825 -5.320079 -1.9197171 1.6922995 -5.186067 -8.917067 0.9287231 0.21636708 -1.1790712 5.738529 -7.6773014 -1.5274336 9.0008 2.1079142 -0.98419255 4.506777 -0.440357 -12.816742 5.857876 -4.9608407 -4.873849 1.0448353 -5.99918 -1.295216 -0.39798003 -1.9693063 5.949054 0.75491625 -3.0649679 -0.015945673 -0.6447523 6.970295 7.8839855 1.0663283 6.1241755 2.4162705 1.4818774 2.5751674 -2.1887865 -2.7597551 1.5420427 -0.85447073 -7.576742 -1.4962887 -3.6368248 6.03308 -6.906558 1.0810258 3.4456282 4.7829213 0.43605185 5.2601595 5.723936 0.4323928 3.5989668 -4.060647 -5.0303936 -5.535243 -2.5992835 0.26382542 -0.4808914 -0.68993163 3.4040766 -2.9321654 -0.111073256 2.6623857 4.7838964 -2.27488 6.1790385 2.8257022 3.0683286 -2.9302843 -2.427787 -2.8143792 -1.6661459 -3.0355165 7.1746964 10.881266 8.432498 1.6910824 -5.6851254 -0.78339016 0.16639417 0.36183566 -1.6920862 -2.430598 0.839905 8.924372 -2.4968169 -4.1169367 -6.0303884 1.0276608 0.9891859 0.26844156 2.6976473 0.52344066 -0.042402014 -4.5956645 1.5667843 2.557717 -6.2197175 -7.1639886 -2.984697 2.2585666 2.0692563 1.1784643 -1.520644 0.82826084 1.3889906 -3.1548226 -2.7817607 -4.1457276 -3.669768 5.339395 -4.091175 2.914719 2.344755 1.0548549 4.987527 5.2465997 -5.4322443 -6.1874228 -1.4592084 5.9673333 -3.6043746 8.901424 3.4252872 -3.024962 1.9452113 5.0266438 -0.1629903 -10.114657 5.1148543 10.535194 4.3339067 -0.8065594 -2.3708143 4.8500724 5.704696 -1.2478801 -2.3124576 -2.6227648 2.839064 6.9468946 -9.343548 -4.620624 3.7846408 -7.7031794 0.3896203 6.767776 -3.270559 -10.609354 1.958041 -1.2629637 0.27366912 8.9042845 1.255184 -0.9980846 -7.013209 -1.7944989 -1.8058877 -4.7037716 -2.1448429 5.401796 -6.1284046 12.384352 4.2317977 -3.2645864 -1.992467 -0.8514693 -1.468836 9.352757 -2.8861408 4.1993694 -3.8131793 4.770269 -1.3370314 -1.76682 1.3094563 5.78469 -0.6797108 -4.3434944 -4.8675947 6.7759757 -0.32325926 -8.062928 3.53197 1.5069369 0.50872236 8.711958 -0.38939738 -0.39891636 -1.9592576 -5.3932223 -3.1722953 1.6240921 -5.2934146 -1.1374382 -1.9502441 2.3818514 -7.0169415 2.0264063 2.5656252 -0.3136921 1.8873428 -1.4491389 -2.6148567 7.04811 0.95253694 -5.0902743 9.221665 4.221295 3.2960613 6.947492 1.9656571 -2.2647424 2.2040489 -2.522595 -1.2953907 4.0256815 -10.584154 -7.0590973 -0.18369809 -6.2247367 -1.0714514 6.1225863 -7.4209476 3.732974 -4.2524705 3.7150419 10.1567135 1.4620605 -3.5608876 -0.95317626 2.6437678 1.4966865 0.731187 0.80214727 2.128842 0.3754622 -6.8263383 -3.722934 4.015587 -0.997341 -3.6283882 6.9569864 1.8329024 -3.9867408 -0.6257833 1.8779451 4.0659375 4.8186255 -1.4879671 -4.565482 -0.52463835 4.973085 -4.7361064 3.8028374 -7.4096174 -1.2946014 -3.2025394 -4.085689 5.578357 -6.087216 -1.5744902 -1.2432306 1.8657264 0.35439798 3.1395884 3.3472915 -0.9373107 4.239013 8.746633 10.804068 -5.045821 3.8491006 4.1317816 -1.3832045 -0.6016404 -8.220652 -5.222298 -3.162548 6.370023 2.6583412 -1.5771867 3.8286526 -1.645627 1.3660964 -4.1772175 2.2477863 1.483103 5.1082354 -4.914794 3.5844672 -4.3691497 2.6017358 4.287689 -0.47186399 4.1740217	Halauxifen is a pyridinemonocarboxylic acid that is 4-amino-3-chloropyridine-2-carboxylic acid which is substituted by a 4-chloro-2-fluoro-3-methoxyphenyl group at position 6. It is a herbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a herbicide, a synthetic auxin and a metabolite. It is a member of monochlorobenzenes, a member of monofluorobenzenes, a monomethoxybenzene, a chloropyridine, an aminopyridine, a pyridinemonocarboxylic acid and a biaryl.
121232648	-0.5662569 0.89522934 -0.46902835 -0.8187516 3.7068136 -1.9112008 -1.4020002 2.8796248 -2.8118298 2.4730506 1.6104056 -5.0731564 -0.07020733 -0.005660355 -1.2956336 -1.4324808 -0.829031 1.3913937 -5.892251 -0.07081539 -3.596671 -0.65115714 -1.2151746 -6.207823 -0.48860082 4.810467 -1.6857139 2.9931374 -3.2570324 -2.3795204 -0.3018486 -1.4231669 0.40704376 3.8578088 2.7356482 1.067543 -4.880206 6.8241563 0.13793641 2.9348812 -0.24891078 -4.993384 -2.4364378 0.5781141 -6.04988 -0.966087 -1.524107 1.9745406 -0.71089983 3.2994702 1.3523296 1.4842533 3.1659899 3.0665426 2.3058152 -2.6720943 1.5229657 -0.6064141 -0.2571876 -3.4063606 -1.4089923 -3.4606361 2.4118793 4.6938915 1.7274446 0.56206864 -0.755369 0.4769871 0.2724875 0.16565903 0.6069239 -0.3189237 -3.4707704 2.3083434 -1.4117842 -1.026279 -0.8608418 1.6866299 2.0012286 1.4715279 -2.554395 -0.54861975 -0.7628218 5.0039077 1.0487765 0.14997883 1.8425138 2.347841 5.3281603 -1.5022826 -0.33431557 3.3077905 0.8454177 -0.1420826 -1.898326 -1.5701324 1.5907308 -1.0893337 3.072377 4.881878 2.7253208 3.09478 -1.5583735 1.2004702 -3.0381017 1.9613084 2.9387221 0.7918986 2.8069284 4.6846676 -3.6820834 3.7512267 -4.080477 -1.2181015 -0.52813685 -0.52125585 0.0658916 -0.27051127 2.9037986 4.282106 5.6093707 1.5780599 -4.702779 -1.3466073 1.3614558 -6.3198476 4.527242 3.3420002 0.893399 3.9322786 5.6371293 -4.869525 0.24848907 2.6468616 2.3421597 -1.6044164 2.1769457 1.2206476 5.9184093 -0.025292356 -3.9508748 0.62570214 2.589393 3.5988154 5.9861455 -4.602332 -3.3421035 6.203677 -6.2228403 0.3708526 1.7039217 -0.66048485 -2.1873517 1.3072599 -3.482304 1.9452412 3.0293393 4.548559 6.816983 0.23261926 -3.1976774 1.474898 -3.7688944 -3.0757823 4.5203295 0.5593289 2.3931117 4.4021697 -0.76024985 2.2693017 1.8150535 3.6206012 -0.12807955 -0.6471641 0.7430732 -1.6176437 7.2396264 1.7549212 -5.7870584 -6.4271016 0.76568776 1.8648491 -1.0459534 -2.3727398 5.117181 2.7576137 -1.9256668 -0.74990696 4.4858413 3.7444856 4.497675 6.1001787 -1.1534586 -1.1471126 -2.1715374 1.5352966 -1.5294889 3.939884 3.423749 -0.39334944 -4.5795836 -1.8768994 2.557772 1.7461727 0.11834262 -3.8782105 -1.271873 -0.21508805 0.14776108 0.5087397 -3.3380277 1.5279512 2.4652212 -3.4818153 0.6630627 0.9177407 -3.3296752 -0.20554344 2.9324138 -2.1885061 -1.7760073 1.3791604 -1.8422782 2.193025 -8.961568 -1.2306092 -2.269364 -2.0062459 -3.0197694 3.4415247 -1.3556175 2.618032 -3.0020003 -2.379103 0.71674013 2.2670794 5.4927254 -0.10188504 -0.6166013 0.6542793 -0.059400372 -1.3828244 2.1939163 -1.0934062 0.5262205 1.2008785 2.8908153 -1.8679137 -1.2412908 3.6925263 1.8329265 0.4923525 -0.73940206 2.6822517 -0.036012165 -0.21152881 3.207437 -6.4784045 -2.7643688 -2.2940238 1.2046165 -2.8478177 -0.91980165 -2.323553 3.6742997 -0.73374856 2.3952425 -1.5566334 3.8413277 -0.26799202 -3.2124674 -0.5958495 2.3629599 1.6562085 0.6661413 3.8091068 -1.5155609 -1.2114102 3.6568947 -2.4236674 -2.9784555 -3.129214 -3.0811872 -2.022888 5.814646 0.51983047 1.5209526 0.5218015 2.93889 1.7372359 5.381957 0.31418902 2.440945 -0.2848595 1.7870268 -3.1899757 2.2471163 1.1942741 1.3570371 2.0469556	8-(methylsulfinyl)octylamine is a primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a primary amino compound and a sulfoxide.
23636677	-4.544639 6.746667 -2.1408436 -8.030099 -2.5943859 -9.345214 -0.37841105 6.5754237 -10.723887 14.420188 6.4647303 -14.982016 3.596806 -5.7289042 0.22558552 -10.3039255 3.34505 0.1252336 -17.748762 -0.26514083 -8.46154 -13.037512 -8.074067 -21.577074 -7.3046265 13.138356 7.5111356 20.337423 -6.9587626 -17.336117 -3.4747133 -4.768435 -0.46570712 12.954181 13.429065 6.484373 -10.108833 16.072685 1.6650865 9.840833 1.6278101 -6.4424706 -5.0406923 -7.411631 -15.265699 4.791462 -2.8003192 6.5000505 -2.1202 11.913671 8.209237 -3.0656168 8.144237 12.923717 9.755373 -2.9708753 3.210588 -0.8119639 -0.6208332 -7.7940392 -3.198394 -4.8713303 8.52479 15.194109 -7.1934404 4.551578 8.881031 1.659316 7.116035 -3.1784186 5.1634836 9.424834 -20.664438 1.7910978 -6.575335 -7.0663466 -11.09224 8.018367 11.325065 3.0127635 -10.455241 -7.6445036 -5.2915764 11.105041 9.096713 -1.1875889 4.632149 6.7902246 16.726707 -3.2202518 0.79917055 7.184875 5.4645605 5.9256763 -7.500957 2.0604298 6.004137 -4.8266153 4.487822 2.2806363 5.858259 -2.1157918 -14.342744 -6.7310805 -1.2179072 3.2561252 -1.2447687 -0.5134746 3.7539577 20.846113 -11.984328 -0.45581532 -22.4494 -4.696917 2.4418015 -4.7998962 -0.020930741 10.87678 3.117286 21.101423 13.397924 2.5292716 -6.3491583 -3.7446415 8.293788 -26.199656 25.789001 14.491828 -0.7065939 18.167768 21.232899 -10.680417 -19.45787 18.369778 19.23594 0.80338186 2.2625418 0.3862738 31.308777 8.87453 -13.929396 -1.2967695 0.17097932 15.084586 15.5533285 -26.789562 -5.5516453 12.584838 -14.934621 2.312287 -0.4999585 -1.9259074 -20.256655 7.5127573 -0.97510284 -5.2941437 20.390095 12.077862 25.733932 -11.110758 -23.98003 5.106836 -14.010994 -12.778033 9.264576 -4.538627 16.979382 21.561575 -14.889716 5.057346 3.0931587 15.172446 3.7641652 5.836604 -5.0195007 -11.234269 22.355656 21.529743 -20.162752 -15.124117 4.156099 -3.2282424 -17.013527 0.7377572 11.512542 0.51959467 -8.772154 10.933897 6.040453 4.2282805 12.050621 21.860804 5.8939724 -0.150864 -0.86669123 4.7521133 13.064035 7.7339797 3.7168381 4.43748 -8.527323 -8.435885 8.436731 15.969302 -0.87657696 -9.932147 7.6093826 1.8075273 -0.17249987 5.257996 -1.9589503 8.114695 11.815434 -13.586479 14.40247 0.77902794 -9.68626 -1.1483859 10.75205 -1.253024 1.3961117 5.633674 -13.91346 10.564636 -27.05458 0.5310346 -1.9137223 7.8136115 -5.0274234 3.8141108 2.5402825 5.837064 -13.413392 -8.61588 3.6447592 6.57109 9.485048 -5.743709 -6.120114 -3.523147 3.1284502 4.281767 -1.9218788 -5.003457 0.102846295 -4.5104065 3.8075266 -1.2717674 -8.242443 8.618006 16.91823 -0.24713175 -2.3957143 11.206599 -2.985825 -3.0515232 13.879432 -14.030543 -4.8244514 -6.123919 2.771363 -18.78733 -4.8953342 -2.4298935 4.068397 8.90581 9.865876 1.7152127 14.366828 -4.9931135 -8.840587 -2.349762 10.240317 7.8008623 11.03866 7.1589355 -5.8380365 -3.600475 3.4954371 -6.647121 -20.451637 2.34094 -6.3560696 -4.291062 15.227656 -4.14475 2.2940145 -0.564072 15.901709 8.165636 13.95 -1.9293985 12.710139 -1.1824219 1.667293 -17.244566 10.615619 4.510308 14.650421 7.123686	Desferricoprogen is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2E)-5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of N(2)-acetyl-N(5)-hydroxy-L-ornithine in which the N(5) nitrogen has been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group. It has a role as a siderophore. It is a hydroxamic acid, a carboxylic ester, a primary alcohol, a member of acetamides, a member of 2,5-diketopiperazines and a homoallylic alcohol. It is a conjugate acid of a desferricoprogen(3-).
11727586	-2.2946348 7.256686 3.2428906 -0.32101685 0.106386796 -17.519659 2.1830912 -1.6465684 10.531837 2.8851712 -2.1001866 -5.2173834 -9.43132 8.01454 4.102191 -0.68749636 5.121305 -7.273335 -20.961218 9.343154 -4.5832195 -12.728113 -7.8458824 -3.5984743 -8.377637 3.1768916 2.159987 3.9904234 2.6684608 -4.28236 1.2548324 -0.7351326 3.3268979 7.7830234 15.564862 -0.38634193 -3.5995483 7.2436957 2.2167766 0.6735461 -10.571798 1.6428547 -2.1879623 1.0788512 -2.9738822 1.3868726 -0.7176312 6.235608 -1.3729582 18.253946 5.75923 -1.8070465 7.9518 -0.5831003 12.811054 1.0002629 -3.6912987 8.390961 -2.5249302 -1.4524169 4.092837 -6.81441 1.0269253 3.991254 -5.485144 -0.39912286 2.460362 4.462052 -2.7994514 -7.6961837 0.8552737 4.314931 -6.937942 3.3282862 1.0379841 -5.536134 -12.753304 9.942508 -1.0435365 1.3324556 -5.980013 -7.2393837 -4.4206467 2.4666722 3.5098581 -1.0440743 8.295938 1.4776497 5.4116063 -2.8721461 -0.30211368 -2.2300355 -0.8684826 1.7824829 0.03338249 -3.5661058 7.2621737 3.962858 -0.25095057 -3.5293193 7.518275 -0.58656305 -11.692898 -0.2578176 9.262671 3.3279724 -0.37406117 3.5782063 1.7541738 1.8588638 -6.2483315 5.235443 5.253193 -2.2470024 12.086473 -8.733244 -3.0826745 4.8416166 8.650492 6.434504 7.9395585 1.8027393 -10.29062 -3.283162 3.1331482 -14.90685 11.82356 6.6854362 -11.970006 6.7055874 -0.94282556 3.8267655 -8.708045 10.785547 18.750397 3.8073099 5.044143 -4.109268 11.891947 10.991037 -6.9112287 1.0378253 4.1172805 1.9474524 17.954624 -4.2143025 -7.633246 11.739362 -10.216746 2.3697486 8.814575 3.1318188 -8.230403 3.272317 -0.068707295 5.0368013 16.106413 6.878976 15.27565 -4.4047174 -14.246818 1.9680362 -5.685818 -0.11899116 4.052963 -2.0802448 23.861898 5.118218 -7.554562 -0.86468506 6.6634164 9.466614 6.6088247 -1.790719 -1.5253931 2.2085042 8.172493 9.115151 -2.3970923 0.45520544 -9.660069 0.9538059 -8.555421 -0.10951023 0.51423186 -4.4985228 4.575219 -7.642793 1.7497491 -1.4679046 5.7533464 4.8162417 2.2160285 5.228155 0.5196045 7.062612 1.5243373 1.5698893 1.1440828 0.96685225 2.4026246 -0.33207262 4.7601233 9.8721695 4.135043 -0.17736983 -2.482926 0.9683655 1.0058767 7.285573 2.6898139 -0.55995536 -6.9113073 -2.2630582 -4.2063355 6.149095 -2.151235 1.3472692 4.193746 -6.3009553 -1.6619707 -2.923954 0.50989914 7.890569 -1.8894358 -9.399092 -7.7809615 1.7348629 4.9849553 2.003621 1.5600146 1.5245055 2.5250044 3.322112 -2.9853714 0.46072757 9.472444 -0.20036462 -9.783115 -4.6371765 -4.6537347 -2.5265996 -2.0685487 -0.3774503 7.653179 2.5428941 0.06972034 -5.543099 -1.5594103 -2.4915524 2.6250112 2.4127102 -6.3783207 6.1506014 7.182924 8.064899 -0.50677174 -12.094709 -5.608515 4.257669 -6.8499126 -4.188081 2.5046425 0.6089917 1.3599215 -2.405555 7.041507 3.160726 7.286307 -0.8234921 0.42298234 0.95150906 -0.26299402 1.000969 12.404543 12.958911 -0.9452266 -5.728793 5.930451 4.518823 1.7174262 -3.500319 1.3687742 -1.1267022 8.234395 -7.009425 -5.275235 -4.541589 9.147117 3.7377076 2.0058467 -4.8831525 14.787849 -0.81615555 2.6014833 -11.678878 -0.9299859 -3.9668484 7.8017564 2.5154514	Alpha-D-galactosyl-(1->3)-1D-myo-inositol is an alpha-D-galactoside having a 1D-myo-inositol substituent at the anomeric position. It has a role as a plant metabolite and a mouse metabolite. It is an alpha-D-galactoside and a monosaccharide derivative. It derives from a myo-inositol.
12810	3.273765 2.945953 -1.4352083 -0.7630617 -0.14862108 0.25267702 -2.377903 1.7427852 -1.5105566 2.0182176 2.3276262 -3.8845706 -0.6066866 2.2791643 -1.3884549 -1.2864621 2.4404116 1.2780309 -3.5520246 0.583346 -2.2848608 -2.4923995 -2.6508558 -2.019432 -2.3190105 2.3880517 0.05778301 5.431779 -0.78017557 -2.4453053 1.6907948 -1.2143961 0.092699856 2.8840477 4.242461 0.2858511 -0.93203545 2.454443 -1.1519879 0.5921376 -2.1838968 -0.44704014 3.048729 -0.8825533 -2.2673233 -1.1281457 0.78483737 -0.49787337 -0.00029329956 2.1880147 2.379171 0.9405222 1.6979363 1.5479476 0.14582655 0.6368594 0.6877718 -0.26740462 -0.29285496 -0.09107667 1.2238659 -3.7538662 -0.35662913 4.24621 1.6938028 0.04283645 0.97531843 1.446888 1.7398496 -1.1046565 -0.80630165 -1.1941468 -0.95538735 0.024866108 2.1945171 -1.386332 -0.14599775 5.61658 1.8570567 1.4047701 -2.4672034 -1.4055122 1.0535916 3.7936502 1.6708307 -2.0415676 1.4755056 -1.5231429 6.8056846 -4.487509 1.6282866 1.3319061 -0.090577185 -0.45297214 -1.183769 1.9580408 -0.5884581 0.023565223 1.3943803 1.2937971 0.5369097 -2.3261836 -3.7395306 0.24755692 0.34010917 2.66408 -1.1077828 -1.0989006 -0.74168503 3.7769222 -2.3715909 0.99875283 -0.96777946 -0.6176111 3.0579107 -1.2333589 0.04150386 0.3238297 3.4511104 3.912644 2.481059 1.4663413 -3.0394473 -1.450297 2.6176708 -5.843539 4.555528 2.760774 -0.019055396 4.5889807 3.8793573 -0.5498298 -4.44475 2.7900379 5.4911313 0.5371802 3.2111428 2.7808623 3.7131171 2.9254858 -1.4284387 -0.5488374 -0.5396458 3.0412555 1.9110405 -3.0524366 -2.5870214 4.5548906 -2.191045 0.48016876 -0.24911058 0.16489835 -4.093293 1.1310802 -1.3132787 -0.77113616 3.4284859 2.6795516 3.6818306 -2.1578908 -3.9495316 0.6218135 -4.0984144 -3.448182 0.6937514 -1.0039091 4.340489 3.3683336 -1.7823943 0.048857547 -0.25206348 2.9421725 1.1499305 0.37069976 -2.4431005 -0.19674708 1.0211974 2.8669152 -2.402758 -1.3184471 0.008043721 1.1918215 -3.2834551 0.22278443 2.8136556 0.5910442 0.84600246 0.19387816 1.5392367 2.2097976 0.66920584 4.3309703 0.84956366 0.061151758 -0.80770946 0.84260947 0.9095081 1.0453025 1.3283802 1.6852506 -0.24346623 -1.7740959 1.170152 3.7063177 0.90226644 0.097347245 0.109552346 -0.75203663 -0.3633545 1.5321436 -0.22845131 -1.0263958 1.7305886 -3.354076 0.872991 0.35600725 -0.6299945 -3.2781792 -0.14972043 -0.5502064 1.2436417 -1.4984424 -2.4117696 1.1410155 -4.121082 -1.2928913 -1.9174967 -1.009686 -1.8683616 1.2148205 -0.31746876 -1.1870153 1.5147748 -0.6739157 -0.08259341 0.62814695 3.656286 0.5273322 -0.4890779 -2.2229714 -1.8067662 -3.7170534 -2.1358373 0.527599 0.056853585 0.32783356 2.2786417 0.56774664 -1.7915521 -0.12241539 3.4266267 1.5339864 -0.10424857 2.0921824 -0.11887477 1.3001021 3.5058813 -3.3365183 -2.5595412 -2.4481475 -1.2898331 -0.6591261 -1.9418089 -0.5363626 -1.1435362 -0.6293942 -0.26700288 -2.9369557 4.0082192 1.607758 -0.70215863 -1.7686583 -0.1595239 1.3107345 1.952618 0.7188198 -0.9492804 -1.6812727 0.47857925 -2.2030787 -4.559631 -2.221015 -1.0837684 1.305279 3.028457 -1.8761575 -2.2758837 -1.9125352 4.4044886 2.2549243 1.4404685 0.06490199 4.866837 -0.25219962 0.7337312 -5.497116 2.257218 -2.1384776 -0.86935806 3.99691	6-pentyloxan-2-one is a delta-lactone that is 5-valerolactone substituted by a pentyl group at position 6. It has a role as a metabolite. It derives from a 5-valerolactone.
7302	1.6373562 1.4300363 -1.2837842 0.03358818 -0.78389233 0.06865299 -1.9120874 0.35556078 -0.3543159 0.636482 1.6449128 -1.120383 -0.7848797 2.8667374 -0.5305203 0.07025483 2.5506284 0.8969704 -1.1498234 1.4960405 -1.073277 -1.2998527 -2.787508 0.07460293 -1.268991 -0.23032251 -0.6492831 2.9527302 0.65771717 -0.42094192 1.3937638 -0.62294316 0.76253176 1.5974001 2.5790818 0.098050594 0.28524503 0.541042 -0.76042175 -1.0003465 -1.8187139 0.37727123 2.5753798 -0.2125572 -0.0393032 -1.1767279 1.3614779 -1.2882981 -0.8996984 0.43832725 1.6443725 -0.14814089 0.6779896 0.4767558 -0.6527207 1.577384 -0.34190404 0.5142846 -0.7720309 0.3051619 1.2469351 -1.1678548 -1.104087 1.5862064 0.40691826 0.4085131 1.0428795 1.5517408 0.8028547 -0.61988693 -0.3683324 -0.41275823 0.873242 -0.92148745 1.3509395 -0.838629 -0.39104456 4.3956976 1.7056926 1.0270017 -1.4500321 -1.5099334 0.7320131 2.0718102 0.98401994 -1.6189073 0.39534643 -1.7163327 4.2598157 -2.196981 0.03016128 -0.70159173 -1.2860459 -0.13583022 -2.2375417 1.5633765 -1.0096751 -0.18419038 -0.5045064 0.007104514 0.06790385 -2.9727316 -2.1452649 -1.2992556 2.1450148 0.8604633 -1.105682 -1.0975678 -0.22948508 1.1674527 -1.1994804 -0.12968315 0.458617 0.19879758 2.5950837 -1.305516 -0.71487707 -0.5738796 1.9187928 1.6680064 0.04828137 0.70116365 -1.3142651 -0.6324712 1.9556639 -2.5762897 2.361789 1.1444371 -0.020395964 1.9475698 0.25467682 1.1050737 -2.7329457 1.3771641 3.239202 0.9721944 2.0457032 0.8337566 0.96956 2.0028245 0.6583344 -0.39904708 0.20430583 2.07304 -0.29312032 0.14112446 -1.2770462 1.8730642 -0.8253118 -0.83551705 -0.6355213 -0.07303271 -1.5417614 0.17504115 -0.25945926 -0.8072429 1.4104061 -0.23645248 0.7670071 -1.3631569 -1.1076328 0.101051375 -2.2779217 -1.3977938 -0.8040638 -1.1944325 2.1127453 1.3955083 -0.323645 -1.3045763 -0.92351025 0.5714401 1.0908619 -0.3728984 -1.344234 -0.34816393 -0.71585715 1.1548715 -0.5034584 1.3852549 0.060991257 0.45045337 -2.1578677 0.37110725 0.82765096 0.22182888 0.50634325 0.3412643 -0.029331774 0.38247257 1.6499429 0.74181557 1.4703095 -0.21803409 -1.0724545 0.35329077 1.5349602 -0.26807958 -0.097666666 0.55215627 0.44884983 -0.27165896 0.6852692 2.1707084 0.9833531 1.2069688 0.5943687 -0.4825448 -0.31360185 1.3787569 1.0467315 -0.6457661 0.2550739 -0.65173835 1.3058838 0.17543833 0.42086393 -2.3410835 -1.8045323 0.67495906 1.6438323 -1.5765097 -1.2358426 -1.0973457 -0.21184713 -1.3903226 0.27261823 -0.6455456 -0.70629656 -0.7941444 -0.77336836 -1.0978699 1.9127414 0.6142848 0.21253553 0.83403945 -0.066551 0.8453354 -0.14170676 -1.3480501 -0.76496273 -2.9084063 -3.019148 0.68258965 -0.74017304 -0.75757843 1.6436303 0.7088125 -1.7103287 -0.9941098 1.8610457 1.1687636 1.4235723 0.5647225 -0.8999336 0.9484429 1.689878 -1.4013141 -0.6122064 -1.6750076 -1.8220155 -0.11650431 -1.0535814 1.1848865 -2.364702 -1.402339 -1.0159018 -0.44899988 1.4451158 1.9784372 -0.14516051 -0.31061354 0.07975017 1.2514802 2.0553546 -1.3576612 -0.40657282 -0.4756011 -2.1207201 -1.5612932 -3.3992338 -1.310798 -1.1608794 1.7620231 0.84458876 -2.100188 -1.5042589 -1.3024961 1.7277621 0.5826813 0.2754739 -0.18808709 1.9863365 0.070462644 0.023499936 -3.0019853 0.38841695 -1.3913429 -1.3949115 2.2298436	Gamma-butyrolactone is a butan-4-olide that is tetrahydrofuran substituted by an oxo group at position 2. It has a role as a neurotoxin and a metabolite.
3246941	1.1415503 1.8217424 -0.019049264 -4.2447486 1.2214763 -3.3851957 -2.3721318 4.0903296 -2.9840584 2.9510174 4.382969 -5.679116 0.0566791 -2.4981334 -2.0691729 -2.217178 1.8764157 2.3434017 -6.824148 2.0061553 -4.695727 -7.350357 -2.849821 -8.344045 -1.5268788 3.9165952 1.5143332 7.2289805 -2.810872 -5.308631 1.7286217 -5.305081 0.6809486 5.259149 4.665813 4.5547223 -2.7072945 9.087437 -1.2818177 5.227596 -3.7565777 -3.265041 1.8820399 -0.39159185 -6.074696 -1.4582356 0.28844848 0.73634833 -1.522641 5.2217593 6.130671 1.8466558 4.973348 4.4325285 2.6479297 -2.4854293 0.7873448 0.45498705 0.12230897 -1.7850153 0.54292685 -6.3476562 1.4083315 7.531217 1.78192 1.3317984 2.294489 0.7152868 3.1948264 -0.672843 -0.5820463 -0.43147835 -4.4190884 2.2140965 -1.0379854 -1.4878845 -3.6404753 6.383912 2.6624749 2.0522623 -5.912409 -4.22949 -0.038635 6.0421667 3.1250346 -2.5682225 1.6432878 0.6409393 10.223632 -4.5650015 0.78989154 3.8174815 1.8012886 1.9850585 -2.8799367 0.6714655 1.5059844 -0.76874095 1.5077798 2.6206646 3.3857937 0.3298775 -6.1562576 -2.3343787 -1.6566995 2.33672 -1.0950692 -1.6346558 1.041156 7.718198 -4.665866 1.8695296 -5.490926 0.005419962 3.0018463 -1.6067847 -0.57264614 3.559729 3.8198652 6.17558 5.990215 0.8094149 -4.466716 -2.0185196 4.4522157 -9.887385 8.062081 7.441334 -0.033947885 5.585512 7.0081334 -2.023244 -6.0621576 6.05879 7.089031 -0.68846303 3.8387258 1.196814 10.151426 2.4605012 -1.822528 -0.09551576 -0.8154572 5.2660446 6.400661 -8.5019655 -3.1492615 7.939879 -5.5366507 -0.5242921 1.7630851 0.25302523 -4.9480944 1.8586673 -2.5072453 0.63236 6.5726657 4.828629 9.6056595 -2.9408553 -9.457297 0.6537134 -6.0038853 -4.8277903 4.072158 -2.3639154 6.970336 6.771975 -5.6643467 1.705749 1.4321021 5.5884027 2.6124318 0.9532957 -2.5058672 -1.3289084 8.510258 5.927332 -7.288396 -6.256057 1.5049108 1.1195796 -5.4190345 1.4737887 5.1697993 2.7905357 -1.9355208 0.7019767 2.6967337 5.201147 4.2769027 6.558651 0.419845 -0.2022347 -1.7114713 0.48177987 2.8233354 4.6866097 2.661391 1.0162642 -5.652224 -2.1306658 2.6485503 5.1763783 0.43672198 -3.0602095 1.8525088 0.551437 -0.0961036 2.5199234 -0.667133 -1.6999321 3.940675 -5.122246 2.0221422 1.0867395 -5.4255147 -4.7762575 2.0232537 -1.0652599 0.27821866 4.115017 -5.7737913 2.648682 -9.759543 0.69080216 -2.2337427 1.3287805 -5.386769 2.7758622 -0.49201626 0.30044758 -2.8882897 -2.718455 0.609125 1.7702594 5.1984663 0.7452502 -3.2027965 -0.35670108 -0.123058796 -3.3365545 -0.9182463 -0.57838345 1.9882312 -0.32731143 2.6647458 -0.548439 -5.0280194 2.2498975 6.726251 1.1298895 -0.46594673 1.5369288 -1.7470205 -0.5397055 5.959874 -4.51952 -3.4276628 -4.5053864 0.23148015 -5.7560496 -1.5950423 -1.8140744 1.4511875 -0.7703612 -0.59067374 -2.1388412 6.002071 -0.9389522 -2.7262902 -3.071505 2.85221 2.9398491 2.9544463 3.203918 -3.7854 -2.4353256 1.1659507 -2.321001 -6.9930906 -0.4821519 -0.9063011 0.9220333 5.4095693 -0.11682671 0.53751165 -1.4344735 5.0765657 1.6497192 6.912723 -0.99655336 6.1009955 -0.90894735 1.9997184 -8.928511 3.645742 -1.1245229 1.4439769 6.1399884	N-(3-oxododecanoyl)-L-homoserine lactone is an N-acyl-L-homoserine lactone having 3-oxododecanoyl as the acyl substituent. It has a role as a bacterial metabolite. It is a N-(3-oxododecanoyl)homoserine lactone and a N-acyl-L-homoserine lactone. It is an enantiomer of a N-(3-oxododecanoyl)-D-homoserine lactone.
68186	1.3677526 8.334783 -3.9864354 -3.243848 0.73926485 -3.820656 -10.758161 4.3052773 -5.8855796 3.5292666 5.645665 -7.1779633 -0.85823613 9.658968 0.40034795 -2.6172013 5.416768 3.167735 -8.36534 5.3632464 -7.4261746 0.71611965 -5.33626 -8.148972 -2.1057959 -0.40023088 -0.78799224 9.732575 -3.6606765 -4.9598894 -0.9022646 -0.30810684 1.9224424 4.957825 1.1678382 2.348401 5.1094823 3.8006618 -3.5732098 -2.0140018 -5.0652246 1.3051182 6.951169 -3.7428496 -5.2896924 -2.809766 7.13146 -5.1464715 -2.2980216 -0.036408655 8.48718 0.4607178 3.0451114 1.1515276 -6.7052546 -0.2883142 -2.6081638 -5.4714246 -6.027782 -0.71302724 3.246102 -1.467776 -2.1739566 6.0017385 -0.48245493 1.9577656 -1.6599367 -1.5177928 0.28236344 3.6750605 -1.5263896 2.3138745 -0.87819433 0.19887462 -0.591303 -2.1836782 0.68051887 10.535595 8.233944 8.222093 1.2112896 -5.9820633 2.3706446 3.0290391 -1.1152368 -5.5386906 4.3460846 -1.6474736 14.58141 -4.6753707 -1.7612348 -7.195873 -1.3037325 0.091551796 -2.044454 4.8527746 -3.346599 -2.4156137 -7.785064 3.166581 -3.2689414 -5.091763 -6.9633536 -2.3748274 3.6698933 4.4826865 1.3222126 -5.807913 -1.8020799 7.035445 -2.6950555 -3.3423197 -4.1048646 -1.9798563 9.823449 -5.41983 2.15291 0.7034874 1.8811743 7.368349 0.7663038 -1.3943243 -9.507076 -0.30073258 9.08547 -9.511405 8.447762 7.808222 3.1875775 4.559602 7.8795676 -2.0912304 -12.029178 4.230751 10.088326 3.7143517 0.53162503 -2.743777 1.9483875 4.7891197 -3.06327 0.96567076 3.4560916 6.3577394 9.74956 -6.33186 -4.8116136 6.400009 -5.4947014 2.5455954 7.831286 -5.1529827 -10.421903 1.4745092 -2.3693805 -0.9619072 5.8585706 3.0306146 3.762031 -7.1370554 -2.1081126 -2.5406208 -10.731332 -2.6835873 2.2628658 -6.2640963 14.013909 3.866157 -4.4770627 -3.282977 -1.336434 -3.1571789 8.278131 -3.1358082 4.6325254 -4.9954786 3.4513037 0.9934653 -8.321017 1.0848211 7.8730044 2.076688 -6.385645 -1.3318805 7.648664 0.79916775 -5.904767 4.7585583 -1.1729398 2.0239005 11.008579 -0.76022303 0.434166 -4.8159695 -5.983361 -1.9601893 3.9036992 -0.65605944 0.014103189 2.607802 2.686836 -8.39036 1.9607594 3.9123292 3.2775874 3.4507043 2.033562 -4.5230193 5.1062098 4.9304333 0.030839443 5.3475423 2.4306145 0.8451997 8.834532 0.6413555 -2.188615 -0.13584423 -3.8111048 -0.6524434 7.665528 -12.104703 -8.755205 -6.9813337 -10.566373 -2.6411266 4.2187295 -3.5194025 1.4843302 -0.6482519 -0.053681217 7.255989 4.312049 -2.4668944 -1.4880881 1.4336681 -1.0036206 3.1540303 2.1006775 -3.4969308 0.8799587 -9.104565 -7.39895 1.4246305 -3.5016217 -4.3302946 5.287863 2.7375457 -7.5456395 2.999836 6.556739 7.1534038 8.3544855 -0.7012982 -7.051191 2.2800622 4.7245555 -8.050014 0.5303887 -8.762666 -4.197869 -1.5968809 -7.868128 4.1687875 -7.5184035 -4.2327685 -4.0382504 -0.964903 2.642374 4.379819 2.135222 -1.6282978 -0.56786 8.340939 13.863216 -5.0164065 0.043206856 2.5945616 -3.8300884 -3.5666049 -10.4954815 -8.731644 -8.293792 5.303187 4.383905 -3.9449604 0.6419999 -1.7727121 5.5748897 0.33324838 1.2864658 0.70242286 12.14118 -2.5998569 3.43008 -7.8173275 1.9109437 -0.15712288 1.1813922 6.325502	Spiramide is an azaspiro compound that consists of 1,3,8-triazaspiro[4.5]decan-4-one having a phenyl group attached to N-1 and a 3-(4-fluorophenoxy)propyl attached to N-8. Selective 5-HT antagonist, which binds to 5-HT2 sites as potently as spiperone but has lower affinity for 5-HT2C receptors. Also a high affinity D2 receptor antagonist (Ki = 3 nM). Lacks the disruptive effect of spiperone on animal behaviour. It has a role as a dopaminergic antagonist and a serotonergic antagonist. It is an azaspiro compound, an organofluorine compound, an aromatic ether, a tertiary amino compound and a member of piperidines.
11271640	-1.4274204 5.6076126 -5.0359297 -6.5764847 1.4271047 -4.964317 -9.239714 5.6505632 -1.9226705 -0.2666524 7.956766 -7.5822935 1.0901048 6.6002197 4.0100102 -1.2889763 4.811855 -0.28303674 -14.452048 6.740065 -7.870768 -4.6784806 -1.1860874 -8.173558 -0.65921474 -1.218481 -0.37670803 7.8321624 -1.934027 -7.9713693 -0.15751095 -2.517083 6.653067 9.085247 0.19437833 8.626892 4.7786136 3.8712 2.418321 -0.25837353 -4.1749244 0.35870272 0.48335072 -7.2701426 -2.5726023 -2.5893593 9.9298935 -7.559134 -0.3817994 5.1755657 8.280517 -0.7762947 6.8120823 7.052366 1.3240511 1.12498 -2.9527009 -4.146731 -6.6552486 -1.7271966 0.64966106 0.83629256 2.3531327 3.271371 -4.0757084 2.6095176 1.7301911 2.7023778 -2.4426982 6.2290044 2.9966 4.6203957 -5.114596 -1.6699594 -5.690762 0.8671747 -3.7537758 4.1027226 12.456529 10.940868 0.5769337 -5.0909743 0.7608828 3.7724695 -0.6863235 -3.0848124 -0.49352586 0.2076729 10.089712 -2.3954096 -4.4960594 -5.840709 -0.97283715 3.4303904 0.058611944 4.0635133 0.3742971 -0.29364228 -6.8194537 2.1331034 0.967408 -5.1107507 -8.218555 -3.5014875 3.532292 -0.6544148 0.45833546 -4.6436253 0.03273137 5.2271643 -3.8987038 -4.933788 -5.1291924 -3.2509215 5.480651 -4.7264633 3.9711251 4.3015733 1.1672388 6.779205 3.8579757 -7.091284 -5.7278633 -2.4290853 8.017711 -5.9540253 11.161033 4.634581 -0.12979528 3.9600666 6.7726936 -1.8488755 -13.435604 8.021352 10.324453 3.8523755 -1.3233492 -5.668012 7.431882 9.102733 -0.54592836 -3.1444676 -1.6803055 2.9126453 9.10002 -12.126968 -5.5139103 6.9735208 -10.005867 0.09690441 8.359258 -3.7972233 -11.92359 1.4874487 0.15318142 -3.0166435 6.8806114 -0.11651241 -1.5719148 -7.8422346 -2.06646 -3.4618146 -10.046372 -1.8284444 5.3131447 -8.765859 13.347371 6.3710046 -4.9895205 -3.441669 -2.1144798 -3.1282763 11.404794 -4.0126143 6.261206 -5.6701937 3.8867102 0.40807408 -4.7161636 0.79947 8.44094 -0.10896071 -2.2854948 -1.0559814 6.242027 0.47798803 -9.314012 6.396246 -3.4592931 0.944131 12.192381 -1.8386152 -1.488938 -2.5819237 -6.47013 -3.7831116 0.7232864 -4.480261 -0.11099141 -2.7600968 3.2055814 -10.188446 3.8432517 3.53279 -3.2080557 2.41516 -0.12916484 -2.234622 6.691965 4.0502653 -4.441972 10.563107 4.921917 5.2479305 8.440629 2.4656453 -4.36717 3.0433836 -3.6181223 0.3470424 6.119831 -11.427348 -9.627341 -2.4140012 -7.142798 0.8214421 9.4200735 -9.309253 2.7852426 -5.9382534 1.8332858 11.463447 0.983979 -2.9494188 -1.0931404 2.969095 -1.0665545 1.8730032 1.9244816 3.4384727 3.9926827 -8.035758 -5.0969186 2.8346114 -1.8167518 -3.2218888 8.019375 2.7084124 -7.5238714 1.659683 4.472313 7.2780666 9.468174 -2.4918704 -8.779685 -0.44100684 6.0372543 -4.933503 4.028834 -8.860067 0.06464755 -1.8774006 -5.567642 5.1795483 -9.5771055 -0.67581695 -2.5459409 2.5404677 2.0794573 4.3009524 3.868567 -3.554362 4.527282 12.415324 13.475442 -11.307866 3.5776837 7.3461514 -3.7665544 0.14771646 -10.798017 -7.355627 -5.8797274 6.929656 4.9785447 -2.7236326 4.0171113 -2.1635027 3.0065517 -4.8379254 5.2090907 1.0677114 6.871368 -8.274335 3.3901856 -6.523756 2.2153647 5.853763 0.12600914 3.1235619	Chlorantraniliprole is a carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-5-chloro-N,3-dimethylbenzamide. The first of the anthranilic diamide insecticides, it is a ryanodine receptor activator and is used to protect a wide variety of crops, including corn, cotton, grapes, rice and potatoes. It has a role as a ryanodine receptor agonist. It is an organobromine compound, a member of pyridines, a member of pyrazoles, a pyrazole insecticide, a member of monochlorobenzenes and a secondary carboxamide.
3769888	2.2513256 9.418958 -7.6997848 -5.1976223 3.777383 -9.529251 -10.826697 5.7231736 -5.433156 5.6921544 9.857119 -12.471252 1.3324646 15.631446 6.6637373 -6.6436844 1.0023727 1.4729154 -14.782278 5.9633393 -6.5532618 -3.877934 0.96522063 -6.953724 -0.5727818 -1.1754959 -2.8421068 6.7273674 -5.726618 -5.407734 -1.7137774 2.8982077 4.812511 9.118676 0.90941435 7.410785 -0.9839677 1.9599718 0.4118117 -2.3449996 -0.54142874 4.5169945 3.2901208 -2.183584 -3.5635707 0.25280994 15.59954 -8.507263 -2.326761 2.5905776 7.622605 1.1687359 5.871269 6.4718046 -4.6261597 1.9782348 -5.3987446 -7.666763 -7.3917975 -3.1845605 0.416854 -1.2158972 -0.69649595 0.42320096 -6.1783056 2.3138762 -1.4500028 4.6510506 -3.9355378 3.744826 3.6293 1.1038585 -4.619605 -3.1398916 -4.956389 -3.2617326 -10.011086 10.434758 14.376961 10.675436 4.472154 -8.308517 1.9566605 1.2992928 -3.5704439 1.8335232 -1.260397 2.0743575 11.07599 -4.9541597 -6.3374133 -11.928346 -4.2571545 1.4990354 0.605295 4.2224765 5.3951373 -2.750077 -6.947152 4.419575 -4.7880054 -10.843437 -8.702537 -1.52708 6.7155194 0.04176537 -0.9605457 -6.7338057 3.708823 2.9625168 -11.312399 -2.0388846 -6.7252555 -7.5792933 10.635869 -3.395907 7.5598555 1.2897058 -1.1578273 12.1128235 7.6714797 -5.943441 -9.74658 -4.491601 12.461241 -7.369943 12.234452 5.219859 -0.9000053 4.308181 6.043297 0.48042294 -10.065442 1.713395 10.630326 1.5585859 0.9608516 -7.6659446 1.1818752 7.8926797 -5.0523133 -1.2667688 -1.4812021 4.9710836 15.420836 -4.326727 -4.7537174 6.611759 -9.93506 0.8926626 13.972954 -7.7050047 -13.104963 -0.13568816 -5.798953 -1.7519163 4.841513 1.0054094 -1.0403302 -12.644522 3.1602128 -1.6293573 -11.084824 -0.94013375 9.182115 -6.9884963 13.383986 6.3007135 -0.25670955 -3.967651 1.4932127 -2.3637438 12.270622 -1.6561204 5.4624786 -2.8511329 8.699748 0.6247903 -3.6903677 2.5026643 8.531129 1.351248 -5.716409 -6.7714224 5.8445654 1.1347369 -8.297617 5.3460374 -0.9666023 -2.3239558 16.11998 -1.2693617 0.6073637 -1.4716338 -8.879909 -6.4580874 1.9146655 -2.3945487 -3.7667983 -4.7655993 3.333815 -16.607231 3.8506284 4.0546055 1.7054447 5.0048404 -1.3222681 -3.502 13.634815 5.2352796 -4.92066 14.151345 5.177848 10.829333 8.727532 5.9346952 -0.5098268 6.659239 -5.5608916 -5.66972 2.860072 -18.382309 -10.558519 -5.841932 -10.34133 -2.4336665 13.712097 -8.04441 5.217281 -7.1077495 3.8580313 16.445957 2.7307198 -4.465262 -4.294393 1.5736564 -3.6081412 1.1062113 4.5036583 -0.7159624 3.8854003 -13.068743 -5.7000384 1.2641616 -3.3232822 -1.541457 9.663392 0.7245746 -4.058305 5.216526 0.076982796 9.115445 7.8222656 -0.19692087 -7.7287593 1.0729705 5.4920154 -4.2898417 3.0875568 -13.9867525 0.19149294 -4.7492924 -9.071994 10.624063 -8.670707 -1.4442052 -4.0971484 3.7434387 0.16313305 11.556906 3.6375659 1.1822804 3.1875253 13.143992 15.689734 -8.465127 9.122297 6.5654306 1.3979113 -1.9547932 -6.9770784 -11.651198 -4.8739276 12.292786 5.188423 -5.602366 9.3015375 0.094952896 5.400453 -2.0598056 4.8786955 -0.72608757 8.585063 -4.685556 1.7065346 -7.3283787 0.066321135 6.1699104 0.9226184 1.5634702	Primuline is an organic sodium salt having 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate as the counterion. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate.
86289842	1.1704874 3.9979413 0.2772652 -7.804681 1.2102498 -6.3927054 -1.3808697 6.2328625 -5.2719293 2.7706194 3.5343962 -10.810867 -0.52009726 -2.8630674 -2.0710566 -3.4672124 -2.781805 4.032748 -10.026052 0.596438 -6.9536037 -5.5576553 -0.28521234 -14.182131 -2.9606795 7.480729 1.3764719 8.922397 -5.9779644 -5.4543724 1.3296046 -4.9547143 -1.506015 6.846454 6.8806515 7.267396 -5.9030128 14.145091 -3.8826654 8.112196 -3.457737 -8.127826 -1.2371726 -1.6716279 -10.955275 -0.45063707 -2.8638606 3.723947 -0.520562 8.507732 6.9065695 4.393365 5.4565167 5.4186745 4.846961 -6.770557 3.011897 -0.09821496 1.4948701 -4.0525627 -1.731418 -12.761033 3.2708356 13.130066 5.276992 0.41028744 0.7758966 -0.8218372 2.0095217 -1.5982258 0.3816772 -0.07803071 -5.05338 6.652968 -3.0205584 0.11397274 -1.0171139 6.0015597 1.8052866 2.8810925 -8.452526 -2.3307278 0.67892104 6.957199 3.2186723 -3.2799737 4.0904975 3.7587402 13.077996 -4.8858867 1.2998235 5.5376887 4.8417244 -1.0048026 1.1369722 0.24906366 -0.15863402 -0.6703757 3.3597496 7.544904 6.0420303 4.305089 -6.044477 -2.9040365 -7.371027 4.580832 -1.0870311 4.0408483 2.624769 8.817077 -5.3167095 4.3689914 -8.636358 -1.2887532 1.4893258 -2.376967 -1.2603223 5.0818315 5.519357 10.094065 10.170967 5.147494 -8.515002 -0.48767677 2.1287339 -12.5897 7.3534126 11.759896 -1.4249595 4.006066 12.33748 -6.485647 -4.737219 3.4773955 6.5970817 -4.209419 3.2303808 3.425857 15.244169 -2.5089016 -8.134147 0.6636148 -0.26978046 6.1867776 11.632388 -15.920375 -5.075453 10.031491 -7.692437 1.8270509 3.2468345 -1.5812607 -8.279621 4.220787 -4.7128863 3.8090734 7.3314605 10.99398 13.793096 -0.14193544 -9.585934 2.3403516 -4.8878126 -8.270801 6.6225166 0.70371974 7.7882824 8.411582 -3.6522274 6.83887 2.5511107 9.40379 -0.51701236 0.33717024 -3.1218703 -1.0698513 14.234518 6.2866735 -13.365823 -14.925871 1.793908 0.11692731 -6.280169 1.7093596 7.8499413 5.4953747 -3.4195564 1.2753215 6.906862 10.478932 4.013502 13.369866 -3.5770767 -1.2573383 -0.8764526 2.0222814 1.6474992 7.100788 5.482005 0.8958113 -7.346753 -0.30407575 3.6173952 4.2659664 2.2826295 -8.825989 1.337375 -0.17162144 1.5280979 1.1335061 -1.8258903 -0.59962964 4.1533036 -8.625409 0.053512514 -1.380911 -8.169793 -1.3688399 9.092857 -4.6472173 -3.694021 5.945472 -4.2275925 5.4727325 -19.248405 1.712357 -5.4480376 2.4562862 -7.366434 8.981876 0.17568502 2.8358796 -6.147146 -4.7548757 2.2107983 -0.79981196 11.02518 0.8960307 -4.8393393 0.33084643 -1.5791022 -2.7224708 3.3400002 -2.6653328 5.8231297 3.1809065 0.7987132 -3.1904764 -5.328805 5.990849 7.3438196 -0.31596482 -1.7953259 4.035489 -0.23105653 -3.2408826 7.2421713 -7.593291 -6.356538 -2.4963255 1.4332231 -6.631283 0.1694774 -3.842625 5.0786 1.1618978 2.2599523 -7.263906 7.8764186 -4.0223904 -4.610091 -3.9904191 0.09604901 2.708315 3.195892 10.679291 -4.425596 -4.8740597 5.8005247 -5.2331457 -6.888093 -0.81936884 -1.666738 -1.9594072 9.239703 2.8229606 0.33592835 0.7030844 6.8176413 4.477894 8.433024 1.8327235 6.8749156 -2.405079 1.3846833 -10.465664 5.147549 -0.5908173 5.3598437 6.110612	(3R,21R)-3,21-dihydroxybehenic acid is a dihydroxy monocarboxylic acid that is behenic acid (docosanoic acid) in which the pro-R hydrogens at positions 3 and 21 are replaced by hydroxy groups. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a docosanoic acid.
24771790	-2.1967254 8.203707 -1.1190488 -4.12211 3.1008568 -7.9362607 -12.795908 2.851868 -7.185623 5.621676 8.725396 -7.228079 0.49165094 10.494859 2.154314 -1.0698334 6.4534664 -0.15909337 -11.840595 6.4533553 -10.649711 -0.13954772 2.7682207 -10.503592 -1.9085743 -0.9692268 -0.86980367 9.544831 -3.1839325 -4.2803745 -3.888554 0.22615436 3.9435709 5.0275807 -2.4256153 5.842635 7.3826776 3.5184448 -1.1283491 0.6930789 -5.7497554 3.0186937 2.937856 -6.50975 -5.482345 -6.2837534 10.460004 -5.57836 0.016520277 3.7506123 9.819784 3.9463966 6.34972 1.9468049 -2.6610122 0.25919044 -2.1394517 -9.51912 -7.178129 -1.06358 -0.3954161 -1.6242822 -2.1500907 3.3416677 1.7797842 3.743984 -0.04711479 -1.4438603 2.7212653 5.4238153 -1.5555321 4.7447743 -1.8276112 3.5001605 -4.4801645 -2.5706618 -3.9977307 8.659607 8.675965 5.36606 6.60177 -3.534472 2.149674 -1.4811085 0.79432905 -2.482339 3.0826793 -0.18381739 13.949293 -3.0143619 -5.329954 -11.921179 1.4097468 0.341242 2.580138 1.0402884 3.6303048 -1.2534696 -6.964064 2.9091375 -1.0910109 -4.030871 -3.2291663 -3.6936893 -0.0050994083 4.0168047 1.5807233 -4.3585305 2.1139188 6.5829926 -5.646362 -5.248672 -6.5198407 -4.119646 3.8046255 -5.0257006 0.9397424 1.872355 1.2831278 5.534936 5.522289 -4.7101045 -7.920334 -2.9215934 8.972695 -10.92065 8.39781 11.37796 2.4592736 3.4408143 9.706033 -1.9101304 -11.17881 6.0465775 9.0718565 7.8150077 -3.6716468 -5.7611766 2.2987785 4.335274 -3.7324953 2.5173259 0.7100941 7.287077 15.560002 -15.559822 -2.9349701 3.7548165 -9.414521 6.047151 11.483562 -9.39361 -12.6870365 3.8855457 -4.8378553 0.657313 5.8933687 5.1928277 4.5444465 -9.549675 -3.1515894 -1.242425 -5.591391 -3.9848363 5.3305497 -3.8758018 15.68926 3.1054773 -4.9393506 -3.0434458 -0.26760265 -0.0449349 10.921981 -0.48739958 7.811933 -8.553662 10.116642 0.32455832 -8.813713 -0.02702722 13.335108 1.5285658 -7.0206714 -3.6078176 9.068108 1.5066538 -10.563259 4.9271703 -0.44302094 2.8014436 12.964762 -0.15324076 0.3288294 -6.4529877 -4.9834027 -3.7191055 3.802366 1.043027 -2.87567 1.8915713 0.05501318 -9.740107 0.90552115 2.7125173 -0.8847646 2.5301347 -2.7987998 -3.00159 8.375464 5.72329 -4.86387 9.177704 4.1511736 2.3966236 8.528642 4.1916184 -7.065314 4.8490686 -2.1156147 -4.4894433 5.4247823 -10.8619375 -11.510476 -5.6573873 -12.787707 1.5171986 8.147953 -1.6059872 1.0386528 -4.7192545 5.089827 16.78938 3.7284675 -6.230549 -3.9015164 3.159725 -0.77532786 1.6512785 1.9071723 -0.8719574 1.2026432 -4.5379243 -2.4900377 4.331976 -0.8830282 -4.425529 8.099182 1.3055787 -8.33509 3.4242287 2.2781143 10.668807 8.804945 -3.6836402 -8.880559 0.19580871 5.9599867 -8.031439 1.0406733 -9.2718935 -1.6346035 -1.8448606 -8.530007 2.458115 -9.038946 -3.7735958 -2.5584292 -0.16403133 1.0459098 5.6380916 3.4672189 -2.607348 4.4036922 10.418135 19.152708 -5.437702 2.8083935 4.734684 0.67460203 -1.6527396 -11.682523 -9.027831 -10.6627445 9.634337 6.987159 -1.6941826 5.513277 -6.3261766 5.74269 2.1798642 5.3661675 5.064751 10.553894 -3.8934639 6.2717266 -7.8154535 1.7620318 5.055954 0.5222658 7.7821345	Ethyl [5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]acetate is a biphenylyl carboxylate ester, a member of (trifluoromethyl)benzenes, a benzyl ether and an ethyl ester. It contains a benzyloxy group.
52918379	4.79665 18.093405 0.054564714 -14.221817 -0.87059253 -15.066301 -19.524305 9.732558 -15.956218 4.4470143 21.542953 -22.372412 -3.9510953 10.82644 -1.0857246 -2.26301 5.4855175 6.9535656 -22.634474 11.835442 -17.746088 -11.5558405 -13.897213 -21.561026 -6.7387104 6.922396 0.9685295 22.496632 -8.643766 -13.374078 7.9003534 -12.436386 2.8690212 16.209301 11.2712755 11.387255 -1.2050495 17.395906 -6.9691415 6.0809393 -16.839958 -6.819498 7.653223 -3.635313 -10.2957945 -2.7690325 9.985481 -5.364215 -6.0432143 12.324189 18.592749 3.8309808 8.397502 6.107698 3.2830288 0.65606284 -0.50243366 4.245013 -6.2686095 -4.8674107 3.090745 -18.538067 2.893924 24.175596 2.8923616 3.2895932 6.0955257 0.19342336 3.8066282 0.38049412 0.7491119 2.991653 -4.73315 1.5486729 -5.1755934 -3.0267768 -7.0039506 25.314127 12.128055 13.315109 -15.303812 -13.889102 3.0411677 14.962744 8.369289 -14.926217 6.346625 1.2104859 36.554054 -9.944073 -1.0764382 -5.817868 -3.5053196 3.5351095 -6.5134296 12.958264 -4.924504 -0.6635362 -8.205962 8.632839 7.4119425 -8.743534 -19.218075 -12.750182 2.9982448 5.0978537 -8.007564 -0.09682216 1.2950962 14.933842 -10.102389 -6.075987 -10.781012 0.042063855 19.065145 -10.759856 -6.299694 7.938535 12.897828 18.895594 7.89151 5.526163 -17.125845 0.048498273 14.911397 -25.29693 21.823591 27.633226 -0.49955857 9.73583 13.8482895 2.0231185 -25.982616 15.976903 23.069931 2.140485 2.7623596 -2.8234324 23.486172 4.3716464 -5.62543 -0.1216591 7.006978 16.43145 22.893383 -24.289001 -10.070142 18.708017 -14.947938 2.933417 6.5878553 -2.6614218 -18.751633 4.608919 -4.29216 3.483233 16.0125 10.333773 18.733511 -10.732597 -18.016504 -1.6770048 -16.24364 -17.58603 8.035811 -9.815815 29.429771 13.80202 -7.3003597 -0.021373913 -3.0682464 11.140454 9.463222 -4.8340497 -5.519728 -0.8658049 21.745743 16.524817 -23.967323 -14.965643 7.689452 -0.56551844 -20.281265 7.205408 16.159529 7.446399 -3.733177 3.3077238 5.5135946 13.353085 18.018324 11.4503355 4.433372 -4.8028607 -9.064562 0.7898474 8.4751 5.6578445 3.997434 0.5979435 0.06315318 -4.2835608 6.963826 11.95546 7.7686596 -1.9282237 4.342546 -0.64172864 4.567721 10.818227 5.5735064 -2.0644696 4.5960116 -6.1865067 11.525027 4.459205 -9.812589 -9.4337225 1.0390726 -1.798142 8.203739 -3.910194 -15.382381 -4.1639595 -26.1953 -2.9453144 -2.8112285 -0.6914987 -10.266418 7.948001 -0.96206456 5.478217 -1.0997641 -4.243123 6.132208 2.3017702 5.204521 7.3352 -8.57328 -4.6764846 1.6293504 -15.520121 -10.824179 0.124798656 5.303365 -5.206004 5.86466 -0.28891528 -18.973013 7.623969 21.718002 13.076982 11.0982485 7.0488176 -8.439409 -1.8545604 16.254965 -13.222198 -7.0958133 -15.509065 -0.81002474 -12.390914 -7.665049 3.1290894 -6.9791646 -2.159771 -2.453135 -5.8889103 17.511951 1.7971784 -3.300984 -6.8790736 -1.502918 11.666236 26.864899 0.84680533 -7.3185186 -4.09938 -7.3969936 -5.863628 -23.094063 -6.7981396 -9.049608 12.545722 21.11882 -5.10781 -0.5245344 -4.3179674 16.393873 4.200952 15.910467 -1.6490841 23.439924 -11.816894 3.6898506 -24.458252 -0.025296777 -3.160428 6.227144 14.177773	Eliglustat tartrate is a tartrate that is the hemitartrate salt of eliglustat. A ceramide glucosyltransferase inhibitor used (as its tartrate salt) for treatment of Gaucher's disease. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It contains an eliglustat(1+).
248127	-0.19097427 2.5526648 -1.3892028 -0.39942765 0.95237875 -3.2707093 -4.5637994 1.7406174 -2.433184 1.158663 5.380925 -4.2218094 -0.2749889 5.6738195 2.208541 -0.5753302 3.0189042 1.3897792 -4.4568806 3.2100616 -2.126051 -2.6273546 -2.6854925 -2.2430747 -1.498978 -0.76148236 -1.0572383 5.918427 -0.07318877 -1.4088806 2.2741406 -2.3805268 2.5441644 2.145298 2.5881367 2.8227775 1.4941018 2.3167183 -1.0049845 -2.138915 -2.6507545 0.21515039 2.151587 -1.4549236 1.1111333 -2.004396 5.247098 -3.574813 -0.25124592 1.2156409 3.7678769 -1.3344467 2.8223884 1.3392913 -1.1081828 1.1269593 -3.7308538 -0.61709195 -1.9945055 -0.004487768 0.8169603 -1.0589035 -1.710402 2.9317834 -0.012051192 0.6953037 1.4174045 1.082993 1.0833707 -1.6887596 0.5530169 -1.0320323 1.1379384 0.06088794 -0.4010073 -0.9072863 -3.351101 7.369976 4.6100855 2.6178107 -0.0373199 -2.4366007 1.5715414 0.9733243 0.08557841 -2.2323766 -0.07538849 -3.4563706 6.151588 -2.2972136 -1.4265602 -2.314583 -0.6810714 -1.0797985 -2.2212048 0.22705716 -0.17939393 -0.39161563 -2.7988863 -0.090837836 0.54433924 -4.134293 -3.607842 -2.858899 2.697999 2.0931454 -0.19786128 -2.4949946 2.6739063 0.99738634 -2.099051 -0.8915 -1.5800352 -0.75529027 4.42349 -2.5221798 -0.5928962 0.8116715 2.0750148 3.6835938 1.2958167 0.60702384 -1.3696882 -0.0022045262 4.175416 -5.5290346 3.6340272 3.5193634 -1.192885 0.37037614 -0.087867916 0.851795 -4.468995 0.7674305 3.6923165 3.168832 0.97481674 -2.9239373 1.232397 3.5159957 0.95928013 0.47963706 0.85384595 2.6614544 2.630343 -2.5501184 -0.9764344 1.5053344 -3.8809495 -1.1299063 2.4746537 -1.4743539 -4.6686635 0.3788134 -0.34166083 0.35630926 1.8211725 -1.4202313 1.187673 -3.356337 -1.9020146 0.36087945 -0.7027101 -2.192324 3.525248 -0.66491294 3.9738295 2.6285007 -1.0128133 -3.0366187 -0.74170953 1.8006955 3.1472316 -1.6987516 -0.59347355 -0.86591595 1.4473902 0.489547 -2.0930746 1.5406992 1.2282577 0.025918275 -4.608727 -1.4238006 1.7452142 0.37884438 -2.2583857 -0.119576916 0.25285608 0.034761973 4.1721907 -1.7337914 0.6770291 0.91311526 -2.0813637 -0.40412992 3.394478 -0.79422385 0.20849991 0.6965673 0.66387033 -2.25734 0.8994748 2.3220453 1.5344721 0.9549003 -0.011102766 -1.1055205 2.0419087 1.6540765 0.097114846 1.7515981 1.7398279 -2.678748 2.6873357 -0.04482624 0.861609 -1.4857702 -2.8741918 -1.3280619 2.783493 -3.0508513 -4.9286227 -2.5963805 -1.117437 -0.48994833 2.1085966 -1.6314168 0.42439017 -1.7617725 0.6178275 2.5772734 3.2133243 -0.06892239 -0.12138012 0.20628488 -2.500615 1.4159898 -1.783033 -1.1815476 0.03426723 -4.8459463 -3.75397 1.0041519 0.33308646 -1.4023795 1.5689853 1.1543682 -4.6828294 0.3650099 2.276392 3.7987456 4.0703745 0.7955686 -2.430584 -0.661832 3.0238907 -2.421474 -1.1249162 -4.5645266 -1.1127728 -3.3764248 -2.7125657 1.0767105 -5.197605 -0.46037468 -1.2683499 0.2692244 1.1220869 3.3623934 -0.15628643 -2.2822754 0.6011032 2.864545 5.37433 -2.7029853 1.6101757 3.2866173 -1.5779654 -0.37791634 -7.2227273 -2.2521393 -3.3602717 5.704606 2.5581381 -3.0205634 0.3033723 -1.5975418 3.3405483 0.82745177 0.25708544 0.52606976 3.814444 -0.82891166 1.7473738 -3.4985785 -0.2536987 -1.1579956 -0.2664321 3.4180574	2,3-dihydro-1,4-benzodioxine-6-carbaldehyde is a heteroarenecarbaldehyde in which a formyl group is located at position 6 of 2,3-dihydro-1,4-benzodioxine. It is a heteroarenecarbaldehyde and a benzodioxine.
16730035	1.6573795 4.9516263 0.8012464 -4.2425523 -2.5001223 -6.9094195 -3.8363752 3.2996547 -3.140387 3.2040126 5.965259 -3.1076167 1.9092588 0.6129508 1.0652137 -3.827873 1.1316415 0.46490145 -5.206752 3.435856 -3.9602728 -4.1969113 -1.412995 -6.472738 -1.4166143 -0.2368162 3.0496058 5.360998 -2.460426 -5.377221 -3.4230185 -4.0041056 1.1859902 2.3029573 2.676217 4.125662 3.2214622 2.6529245 1.1285477 5.465788 -3.0860016 1.3037292 2.0284252 -1.6810403 -2.0605025 1.2430396 3.0023847 -2.2105045 -3.5322316 -0.7307748 7.785161 0.6732544 1.4532162 3.5332782 0.69529516 -0.6054642 -1.3260458 -2.6876137 -2.0742514 0.36952493 0.8619708 0.3967713 -1.2400993 0.65298223 -2.1667402 3.921768 0.955636 0.6083963 1.0035089 -0.6605826 2.8238542 3.2579927 -4.7582364 -1.7429936 -3.6839259 -2.0715566 -5.6779675 1.6562502 3.1025274 4.846797 -0.8065164 -4.832476 0.21756878 0.73246074 0.11259884 -2.0026805 -3.291943 0.52067906 1.6762989 0.25609967 -0.8826705 -1.8461399 0.33392602 2.874292 -1.7931354 0.30938733 1.8821615 -1.9405973 -6.1775975 -1.0044178 1.2374008 -2.8189578 -3.313102 -2.4975905 -0.35867563 -0.18123788 -0.88918936 -4.0760016 1.5655432 1.0982683 -0.20742044 -2.7254605 -4.620459 -2.1674776 3.945677 -0.47016406 2.289559 2.1041598 1.6004767 3.622495 2.9576972 -3.7684617 -1.4766682 -2.3674731 3.784346 -4.602905 4.748345 4.7163405 0.023006335 0.33509016 3.906759 -0.45303303 -6.5805693 2.4531374 3.640474 2.5012546 -0.28236553 -4.5498443 4.076764 3.4743638 0.9525738 -0.040572725 -0.81530327 3.5639975 6.8037825 -6.4305453 -1.028167 2.4642293 -0.5781692 0.21916163 2.917282 -2.459976 -6.355719 -0.64098865 1.2314293 -0.56018305 2.2749472 -0.55305344 2.0261958 -3.699926 -4.1529946 1.5716317 -0.33566287 -2.0304067 3.333276 -4.5719194 6.2928495 3.7189834 -4.384264 -0.720224 -0.5719687 1.592505 3.4862034 0.7177085 1.9385134 -0.9849603 3.889954 1.8865433 -0.86960065 -2.0844817 6.4451103 -1.301581 -5.4990892 -0.6906538 0.41200942 -1.441572 -7.149807 1.896931 -1.253225 0.54642373 5.8446927 2.0551565 1.4948093 -0.8707849 -3.946694 0.5071726 4.8880124 0.32309288 0.09572139 -0.9835842 -2.930259 -4.268222 0.5586678 3.9291027 -0.6162068 -0.59064543 3.4505205 -2.2199886 5.633055 2.2933855 -1.0244321 3.5684578 2.4240518 0.29369602 5.632551 -0.8516001 -3.4765494 -2.281921 1.0787104 -0.74930423 1.7064252 0.104240835 -6.1788983 0.47266212 -5.5014486 1.39352 2.9153562 0.03427919 -0.9483951 -1.0121024 1.3414264 6.167495 -0.53656375 -1.8355166 -0.32779053 -1.5148314 -0.4323158 -2.734789 -0.97393763 -0.81409776 1.0427089 -2.3365746 -2.3350484 -0.5558097 0.80803823 -2.581569 1.1400287 2.605939 -3.2875838 1.5705996 3.545546 4.283928 0.5056966 -0.25259024 -2.7210243 -0.6850718 4.303376 -2.2721825 1.3182896 -5.0595455 0.8358121 -3.8616061 -3.282721 -0.9071547 -4.370995 0.6285281 0.57891834 1.5924329 2.2466083 0.13527672 0.7717353 0.14055833 3.9434235 7.436712 2.817288 -2.0005255 2.8582687 2.667814 -1.79257 -0.8209798 -5.394071 -0.8808818 -2.465858 1.7388793 1.5411259 -0.7828964 3.2769542 -0.506675 1.4799465 0.7194761 4.9870124 1.1280456 2.2217684 -1.8043365 0.94030654 -2.550665 0.75264627 0.79574937 2.9547384 3.4712865	Trans-2-carboxybenzylidenepyruvate(2-) is a dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of trans-2-carboxybenzylidenepyruvic acid. It derives from a pyruvate.
44139912	10.0818205 5.3086 0.22244531 -5.002573 -4.7131495 -6.600298 -7.9405007 3.4688056 -1.510035 10.676754 9.650856 -4.3501716 1.9435308 4.6899285 -0.20300406 -1.399482 15.174495 -0.42856157 -14.349281 8.183971 -5.995401 -10.414562 -10.135787 -7.6108823 -11.570494 2.3356743 5.378256 18.036222 -3.8641906 -9.027902 0.42360684 0.2727266 0.9700462 12.478791 13.798981 0.76189935 1.7670012 9.449605 -2.0552938 1.22237 -7.03606 2.3165092 9.279682 -1.4100335 -4.948582 -2.345552 1.6472322 -1.5515728 -4.836327 6.6297793 7.2628813 -5.194146 5.9853907 0.28812447 4.0444636 7.837288 -2.5199187 6.7087336 -1.9615165 -3.4493275 9.500442 -5.9943156 0.61989737 18.197996 -4.7649226 -4.0366607 4.631231 5.488845 6.4402785 -4.446912 -4.2607613 5.233554 -9.617813 2.024519 2.8592408 -3.266767 -7.859366 10.63919 5.815431 7.325202 -7.6437035 -3.823004 0.8123102 13.002041 2.5731645 -10.534036 1.4265518 -4.12586 14.359949 -6.0138245 4.0144567 0.83721566 -2.7891142 5.386766 -6.3179336 4.863515 -1.5100503 -2.236312 -4.0026875 -2.0701246 3.0348053 -5.7636743 -8.206959 -2.1384685 8.734818 6.151424 -7.7390223 -7.2380576 -4.38218 13.136444 -8.45958 -0.27334636 1.0702832 -3.5898006 10.157055 -7.060424 -2.4511974 3.082507 7.3691964 9.268516 3.460461 1.6586356 -5.970639 -3.1535726 8.681485 -14.725132 14.762238 6.951367 -5.6235313 10.729375 3.0158548 -0.08619477 -13.233166 9.491285 10.318447 -0.29014027 5.606087 3.068819 11.352338 8.281983 -1.4324715 -1.6732256 3.930552 7.2324634 5.269727 -8.6494255 -10.009743 12.769786 -7.689063 0.49200755 -2.3354602 0.020179633 -6.939884 1.7782646 2.4273217 -1.61306 8.14191 7.67111 10.160007 -5.35332 -13.443559 -1.2018452 -7.9264727 -5.8280745 -7.6695037 -3.2815518 15.864653 10.780732 -10.605829 -5.1252537 -1.7377163 5.98255 2.2369437 -0.17912774 -2.1108232 -2.2402444 7.248804 11.563955 -3.9899845 2.904711 0.6519781 -0.40739173 -9.008006 3.3299165 6.991271 1.2519796 -3.5865586 -3.1438277 2.2056828 3.1353974 10.364677 6.121679 2.6388803 -5.760457 2.795242 8.187218 8.374997 -0.7569708 4.574375 4.847183 0.57060313 2.967402 4.389148 9.117649 2.5687063 0.92964995 4.503001 -3.1021118 2.4459746 4.5150023 3.4929633 -0.42126784 -3.1445436 -6.9577193 6.749204 4.4990215 -0.41294068 -6.461263 -1.1587743 1.887863 5.861765 -4.1670113 -5.981909 1.5835363 -6.071126 -6.4002953 -6.93851 2.1122923 0.80966616 6.3418303 1.5225613 -0.24423954 1.4414513 1.1719403 0.5862648 5.1169143 5.749928 1.8079926 -5.4689927 -8.855766 -1.5469455 -2.0529532 -5.4885817 1.4493086 -3.6231685 -3.7557373 -1.2554493 1.7431891 -6.4503813 -5.017347 8.678335 4.526883 0.21401617 2.482247 -1.1623188 5.3131847 7.8421 -9.416453 -0.593421 -3.2123725 -5.0010314 -0.9528928 -5.7985697 -1.5097626 -6.7805157 -5.350922 4.5113406 -3.1591449 8.674253 -1.204009 -3.7685385 -1.285794 1.4545276 5.056911 10.800011 -1.0484648 -3.6652884 -2.0052412 -6.90247 -5.094818 -11.571878 -2.818926 -1.1075628 2.2724392 0.35790682 -9.296445 -11.283671 -1.8501805 10.671844 3.2156243 5.8664746 -6.1616035 15.697011 0.20846024 -3.729747 -14.168522 3.3645465 -0.060853988 4.8673434 8.230046	Arterolane maleate is the maleic acid salt of arterolane. It is an antimalarial drug used as a fixed combination with piperaquine. It has a role as an antiplasmodial drug and an antimalarial. It contains an arterolane(1+).
36688085	-1.3834858 4.2564244 1.3094231 -4.6312437 1.9448571 -7.677884 -3.187368 4.7743807 -4.2634883 2.7590294 4.5896463 -5.3131895 2.0756934 0.0838173 1.178641 -3.7214625 -0.9718316 2.501398 -6.77994 3.5218153 -8.009397 -5.2698574 -2.7687755 -9.30919 -0.015889943 3.3128483 2.297821 4.9865365 -3.3747752 -5.664436 -3.0822113 -5.4710317 1.8909849 3.2680807 2.2474318 4.650674 0.6928665 6.5919666 -0.84262466 6.940221 -3.2189903 -3.8661935 1.009917 -1.7296007 -5.267648 -0.1975917 3.5097241 0.4767001 -2.8823013 4.572767 7.29568 1.4474852 5.023374 3.9094 1.4135531 -4.0229483 1.0039831 -4.1546025 -3.3579273 -0.62745094 -1.572738 -1.1267697 1.5741003 2.4452014 -1.7674524 3.0372431 -1.180345 -0.5402257 0.46936458 0.6286052 -0.3212817 3.7289689 -3.3308132 0.33436155 -3.0514507 -0.2923695 -4.0435147 1.7577384 2.100826 7.1683645 -1.4800489 -3.8607945 -0.14474425 2.698061 -0.0035028458 -1.7480145 3.0463376 1.8191715 3.7363667 0.32322636 -0.5788106 0.96148837 -0.34063587 2.0700643 -1.3544762 1.218775 -0.3996407 -0.6233144 -5.660137 0.29217505 -0.6200407 0.53202355 -5.568002 -3.460629 0.7888378 -0.7516148 1.9463043 -4.362347 0.6964757 4.500252 -2.469354 -4.497338 -5.6725616 -0.040440515 6.1404276 -3.8423324 4.806104 1.3980002 2.7121894 6.8192506 5.2643237 -1.1077342 -6.811675 -1.0017896 4.9140267 -7.6796446 5.678642 7.309729 1.8341453 3.4791443 9.915959 -1.7281942 -6.524792 3.6307182 5.8346357 1.2038329 -0.91587543 -5.065651 7.3586025 3.4077425 -3.1510985 -0.38359243 1.9112546 7.791475 10.114044 -7.817123 0.13647923 3.6172779 -6.2927694 3.1107888 5.60405 -0.5850639 -10.160974 0.47801137 -1.3437263 -0.31896028 6.959114 1.8912878 4.9911413 -5.082189 -5.0979896 1.7968589 -3.266801 -7.009721 5.060879 -6.6241727 6.9891863 3.8276777 -4.973994 1.2749482 -2.0790899 2.2272954 3.349143 -1.6747128 3.032834 -3.619197 6.395581 2.695252 -6.128744 -8.179894 10.359196 -0.2671644 -3.8580463 0.58356184 5.8662 -0.00908567 -6.162181 2.7009666 0.44804192 3.2689185 8.703824 5.221716 -1.3623512 -2.2962914 -7.178357 1.104969 2.6569371 2.1262028 0.16291577 -1.8561194 -3.5738857 -7.2928777 3.479813 3.023638 -1.2072257 -1.1654156 2.9321902 0.31265885 4.9336457 4.7767315 -1.8989754 4.4318767 1.5224403 -2.099848 5.144798 0.7733847 -6.742978 0.33008382 1.2249967 -2.3102174 1.3027089 0.39321238 -4.7866297 -0.28541356 -10.758564 0.6018776 1.2328156 -1.1317627 -1.7886496 0.932459 -0.9666503 5.5601797 -2.3865213 -3.2008886 1.0543015 -0.884007 3.2770672 -0.38015825 1.1133478 1.5904474 4.020342 -2.8179264 -2.5477273 -1.901329 1.6209341 -3.4887805 1.0670557 0.8777931 -4.799601 5.134083 5.65339 4.15684 1.0333455 1.1122459 -5.271188 -0.44778627 5.975152 -8.250868 1.7144359 -4.902748 0.62999773 -4.7853713 -3.096556 0.45325792 -2.2708435 0.2988398 1.5879431 1.1679517 5.4958787 -0.10342842 -0.8922745 0.058827356 3.232004 8.612461 9.035145 -2.4946425 2.531405 1.5873468 -1.709091 -3.6496212 -5.0815067 -4.708569 -6.074488 2.4426043 6.0625987 -2.4654114 2.7278702 0.8914871 5.910971 -1.5342722 8.782101 2.0259278 5.4091473 -2.7731059 1.1113298 -4.5701294 1.998094 1.021952 4.8618603 3.9561157	N(6)-[(indol-3-yl)acetyl]-L-lysine zwitterion is zwitterionic form of N(6)-[(indol-3-yl)acetyl]-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N(6)-[(indol-3-yl)acetyl]-L-lysine.
108207	1.2165606 2.5569322 -1.7286122 -3.4677832 -0.90369844 -4.724789 -4.627252 3.1582527 -0.44303817 3.8122654 4.8722043 -7.7377133 0.2770117 8.400755 4.2382956 -1.9478358 6.686672 0.8831 -9.244432 3.9220111 -4.4004846 -8.969159 -2.1933548 -6.255026 -1.2729347 2.354036 -0.04233774 10.145356 -2.6609094 -5.1040154 0.84093654 -2.3668044 1.4310645 5.650767 4.777064 3.4315817 0.06620575 5.6179395 -1.8472873 0.24462026 -3.980179 0.5181283 5.1397505 -5.9115834 -0.8314201 -2.6510189 3.8954856 -2.6721034 0.9962725 7.0576744 6.1415567 -1.9583108 4.556743 3.4635034 0.9492886 2.6904032 -3.6808698 -1.0294404 -1.1512988 -1.2095115 0.7245564 -6.567751 -2.4353168 7.7000804 0.30622166 -0.6450045 2.0704367 3.3450785 0.6896301 0.736008 0.35660815 -1.0429846 -3.9283314 -0.47123542 -0.017318796 -4.896962 -3.5255077 8.951821 6.033285 5.3125033 -1.6076317 -2.4868624 0.6243041 4.356266 2.1882915 -3.2934248 1.0888851 -2.6687331 11.048833 -4.6771293 1.9200243 -0.39228988 -0.36207074 -0.3288279 0.57920873 2.4410045 1.2615011 1.1784961 -3.407697 -0.13248867 2.6492412 -7.3920865 -7.505419 -0.56531215 3.0474045 3.5858643 -1.3251649 -4.6141896 -0.8614316 3.625664 -4.797261 1.8286583 -1.9455861 -1.3420006 5.978261 -4.4518337 1.843741 -0.30915213 4.9891777 8.934291 5.872323 1.3180094 -4.350935 -2.2003531 7.0825524 -10.271459 8.057665 5.666059 -2.940683 5.1623726 5.8197556 0.95727557 -8.803812 2.6009834 10.800735 5.1625857 1.9573133 1.4103383 9.207172 7.4378214 -5.1689253 -0.47969565 -2.1179466 3.3771005 7.189197 -9.653835 -4.3606973 3.9772134 -7.155617 1.7144979 2.490923 -3.3739367 -10.458423 2.2103431 -1.4369766 0.36604798 6.9540715 3.875455 4.166885 -5.3621397 -5.8535156 1.5342567 -2.9523315 -5.245183 2.2807722 -2.379519 9.159509 4.280495 -5.354696 -2.0073047 1.2626886 5.544662 4.0490437 0.37129253 -1.6944021 -1.8427422 4.302501 5.1658964 -4.3602123 0.1994201 2.6630623 0.97412026 -8.357184 -2.35061 5.5672374 -0.5671257 -6.030033 3.0660355 2.0094447 4.3868794 5.195027 3.7778976 0.2932254 -0.48980606 -1.9492731 -1.1996205 4.152998 0.12313899 1.5231019 0.75128555 -0.17789721 -4.575285 2.2575202 5.745269 -1.4001651 -0.5858626 2.3290548 -2.3003573 2.7816155 4.0753794 -2.6007667 3.5836852 0.6102948 -5.603637 3.3253908 0.36701518 -2.9340806 -0.49317896 1.2093735 -2.6642668 2.1214724 -4.0510783 -6.8249464 1.7045366 -7.13658 -2.5980117 0.49966127 -0.8659833 -0.8420053 -0.48796114 2.8262696 5.5025682 2.3797576 -4.2759027 -0.48214898 1.1680853 3.5061219 0.86186165 -1.9601923 -4.14931 -1.4988028 -3.9805312 -4.3338175 1.680334 -0.39612168 -2.8325353 2.95542 1.5995023 -3.8752487 -1.6976367 3.51605 4.954854 0.18226592 1.8331691 -1.4203727 1.2996088 6.230768 -5.6695423 0.41411614 -4.749989 -2.282814 -3.055007 -5.191668 0.039123327 -5.7725697 -1.5058992 0.77902365 -1.9026335 3.1188836 1.4897385 0.6055573 -3.4961977 -0.3699251 8.974556 6.662968 -1.3395338 0.4945315 3.1365187 0.65341854 -3.189039 -9.406696 -3.490555 -1.4833568 3.8880155 5.27365 -4.3933725 -2.1734495 -0.40209702 7.570953 3.5836427 3.2604012 -0.7290682 9.393414 -0.5296975 0.042690195 -9.069564 4.5541363 -3.649915 1.9521526 6.4849415	11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol is a phytocannabinoid that is Delta(9)-tetrahydrocannabinol in which the C-11 methyl has been fully oxidised to a carboxy group. Further enzymatic oxidation product of 11-hydroxy-Delta(9)-tetrahydrocannabinol. It has a role as a human xenobiotic metabolite. It derives from a Delta(9)-tetrahydrocannabinol.
4780	-0.864132 4.1959686 -4.9420195 -1.4240437 1.7962012 -5.617891 -7.276613 0.9776357 -6.2309065 5.604513 2.9639504 -6.6198816 1.0400792 -1.4156024 1.0645727 -3.0979588 1.4270355 -2.0181613 -8.282858 2.4392226 -1.5495156 0.89153254 -0.07751398 -3.1018004 0.4517144 -0.4110235 -1.7683113 3.4149141 -2.6690974 -5.7997684 -2.3008757 0.8463055 0.63096774 2.8576298 0.1185402 0.3122052 -2.3584146 0.9998436 1.9804012 1.7254399 -4.206905 2.7338037 -1.1745418 -0.74938095 -4.710378 -2.2451181 1.5934626 -2.4753923 -3.2453387 1.6303089 2.9580517 0.087365806 1.0414444 0.8667422 -0.26100066 -0.39547503 -2.928361 -3.423128 -4.4331837 -1.6642936 2.6228034 -1.2542644 1.8043873 0.70548606 -2.0363302 3.7358634 0.6504666 1.8698771 -3.2979822 2.8019614 2.3219912 3.0487497 -5.9366264 0.03488514 -2.1147845 -1.7230221 -1.4747725 0.7360101 2.7720768 7.172526 -0.11430602 -3.4469879 -4.3389926 4.0446024 -0.9735732 -1.7164652 1.5240266 -0.41617566 3.3685813 0.35650212 -1.3046857 -2.1005464 -2.8500865 1.9650458 -0.2795724 -0.4666788 -1.1156251 -3.2252097 -2.6070802 0.86003894 0.3591859 -0.019196376 -3.014028 -1.0226098 3.5245547 -1.0449018 3.1578102 -2.1415334 -0.095495746 1.4204782 -2.3449667 -0.2942168 -3.9628704 -0.6088737 5.360149 -3.041633 4.952042 0.9814082 -0.8353123 3.4176743 0.29000703 -2.6558063 -2.1208484 -0.056729957 2.6491838 -2.5458312 3.0995677 5.356419 2.331361 0.86403483 5.15019 -0.8597418 -2.0874882 3.3737211 0.35879916 -1.7043705 -3.179166 -2.6914704 1.5166707 1.0992664 -0.73033655 -1.9322555 0.7916018 0.9949599 7.0145745 -2.7749736 -2.2381477 3.433509 -5.8854876 0.83930445 5.5780644 -2.9429882 -2.871252 0.12763593 -0.1707941 0.16585939 2.6596265 1.0072367 1.6649905 -3.8184354 -2.1956298 -2.1149116 -1.5815728 -1.4691681 3.964682 -2.1797745 8.184651 2.5921807 -1.4416287 -3.4603958 -2.5505917 -0.18382354 3.9884138 0.49632692 3.3452322 -3.0533016 3.8408563 0.7825604 -5.0680866 -4.340929 4.5369935 -0.785142 -3.2336664 -2.8184042 2.9522827 1.9870374 -4.579051 -0.48164576 1.1651133 0.9869627 7.6636934 0.49676624 -0.1389083 -1.1882467 -6.5906672 0.6392947 3.0956078 0.6340037 1.1783752 -1.0351255 -1.7399657 -7.779887 -0.02576363 1.9140706 1.0735174 -0.61970204 2.0669248 0.42896134 4.826098 2.646898 -1.886727 5.9938216 1.7498096 -0.06520581 3.655471 1.9320923 -1.4648426 1.913603 0.7118183 -1.2650797 1.251324 -6.5304456 -2.3837838 -1.0766754 -6.005474 2.8186646 1.9360169 -5.1083302 -2.1910894 0.031656936 -0.4485969 3.9340467 -1.5095406 -0.0012685545 -1.5880853 3.3616781 -0.096776664 -1.4195372 1.6011753 -1.7936074 1.9614459 -1.3379536 -1.5224532 1.642824 -2.8034167 -3.455194 3.0074348 -0.7700419 -0.12357178 3.446576 2.0040393 1.6816788 0.258055 1.9171557 -1.0355148 4.761139 1.9459317 -4.0386124 0.9903866 -3.720462 0.30971262 -2.7487092 -3.1872647 -0.20520517 -1.1667966 -0.6341145 -1.4889978 5.0191045 0.75082016 2.9298725 -3.612222 -0.5522059 2.5171678 4.375622 3.0722632 -3.277119 1.9338777 3.421998 0.37536383 0.105517164 -2.8591022 -6.5859404 -1.4119606 0.58218527 2.4277458 -2.3946788 4.3412437 -0.99953383 0.03571932 -2.1995609 1.870778 -1.0956203 1.5659372 -0.80289066 2.0891678 -2.8821955 2.7232523 3.080454 1.3555418 3.7616367	Phenyl biguanide is a member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a phenyl group. It has a role as a central nervous system drug. It derives from a biguanide.
17059	-9.3453665 3.9177825 -12.196547 -2.559521 1.3237656 -27.104 -20.592102 5.2588687 -5.525944 13.982002 26.741793 -29.909882 -2.0338473 25.471727 22.73645 -7.2328386 6.09971 -2.7290537 -41.582893 13.438083 -18.149893 -9.756632 6.089943 -12.011534 3.467687 -4.940646 -4.630968 18.380281 -17.506815 -13.037583 -8.481189 -3.4585567 6.8405066 17.013912 -3.4663765 14.917325 -5.865903 7.931639 4.0109963 -1.9205778 -5.8985844 2.7856026 -4.3506603 -5.9002566 -1.2451221 -3.9452496 28.67786 -19.287754 -8.7662115 16.29479 16.975868 2.4810762 14.597172 14.356528 -1.8163878 9.010679 -23.11028 -6.062793 -16.213037 -8.934107 6.586898 -4.020292 -4.675829 -4.2371707 -10.16714 0.71687675 7.2349253 11.234731 -3.6043837 11.088964 13.74075 -7.8253536 -7.198859 1.3332428 -11.8763485 -11.32439 -20.308752 22.308481 32.312912 30.155436 7.793612 -18.650433 -8.793119 6.857189 -3.4023952 -3.014454 -10.637374 3.2216005 23.781782 -3.056519 -2.985116 -16.19967 -13.654557 1.6579831 4.2786765 9.789546 20.735872 -8.846592 -12.08201 7.6849875 -13.153082 -10.512126 -21.886446 1.2369703 11.899172 -2.5041633 -0.66128707 -17.1217 10.689434 1.9822417 -32.04596 3.0069098 -5.2363634 -9.293731 20.939373 0.264237 8.33702 -2.6959004 -2.2046099 25.615984 17.878733 -10.3626585 -15.870564 -16.083687 21.956823 -9.465502 18.405428 11.862695 -3.672536 10.429166 9.3564625 -1.8744688 -12.6497135 4.789751 13.265913 2.185515 3.9104514 -20.351925 5.411538 17.586987 -16.389778 -8.1304455 -2.536134 3.756905 33.83078 -5.841656 -12.82223 8.533897 -13.0413065 -3.1272182 27.492798 -18.217978 -23.591686 -5.479616 -6.840918 6.3449297 14.687311 -1.8663864 -1.3309441 -9.490163 -2.2023168 -1.384487 -14.986838 2.5669816 25.105768 -14.330316 24.261662 9.084991 -10.537123 -13.858797 9.70042 2.6597862 18.792082 -5.5062613 9.370343 1.974063 21.129684 9.596549 -10.100089 -1.212235 13.020254 8.751335 -14.688427 -11.797451 9.33599 3.4555101 -16.799595 12.7076435 4.283784 2.159507 22.18256 4.4704943 8.168114 4.3818808 -22.18974 -8.513748 11.247769 -3.6709409 -5.385928 -11.723381 -0.5776235 -35.900578 14.20574 13.70134 4.187573 8.155538 -0.54502195 -4.106638 23.040247 15.708943 -18.008 24.834053 0.116231725 10.611237 14.724087 3.6095147 1.0399649 12.009626 -8.880643 -9.389372 -0.12564963 -30.214682 -17.412506 -3.0215085 -13.757929 -9.001909 24.668133 -9.2602415 12.412098 -12.029293 10.141091 34.697247 0.8837973 0.40559077 -7.7547026 3.777611 -3.7099926 -0.13372484 1.7530687 -6.179252 6.3718104 -22.047112 -10.717724 3.783173 -3.6923378 -1.4696912 23.151548 -5.4898434 -5.545737 8.335923 -2.0861452 18.783447 18.072376 1.3189473 -20.14374 -0.11493975 3.9522328 -13.701412 8.736994 -15.66703 5.8535995 -16.296656 -4.5607986 15.667627 -17.775894 -3.9254117 -6.635162 12.827705 -0.10102985 20.97598 9.1209545 -8.401852 4.309856 38.727722 31.85866 -12.340123 17.688307 13.125347 11.987031 -5.00543 -23.478432 -24.350124 -17.616747 20.18344 30.389507 -20.566055 21.89195 -3.1205373 17.672016 0.7720983 15.556402 -4.9397492 23.166021 -9.416332 4.351011 -10.368518 -1.407557 7.4818172 15.410681 9.088476	Pontamine sky blue 5B is an organic sodium salt resulting from the formal condensation of Pontamine sky blue 5B (acid form) with four equivalents of sodium hydroxide. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It contains a Pontamine sky blue 5B(4-).
46926094	2.899809 1.9279351 6.870863 -8.339969 -7.200859 -12.946394 2.6614199 8.016601 -1.8589535 10.208988 3.7345135 -3.1612859 1.7624725 -9.359341 -3.474492 -7.057636 4.2897916 -1.7971107 -6.832141 4.1990166 -14.016 -11.659243 -4.6339774 -15.081975 -5.2801065 6.4301405 8.78728 9.109916 -6.440954 -10.3773 -7.876512 -8.564965 2.591154 9.608994 3.6486022 6.828386 2.351425 11.352585 -0.48355085 20.1028 -7.3165708 -5.185629 2.5656707 0.12727284 -9.52547 3.7483926 2.9730206 -0.24466124 -7.9995747 3.4799554 10.962735 3.361334 8.043683 7.2812295 10.094665 4.078328 6.2788243 -0.47212517 -1.3846906 -2.5553834 4.843279 -7.395564 4.322009 3.5908298 -1.8117679 2.76397 5.9221396 1.5797328 4.4308925 -1.9695823 3.8376858 6.330727 -11.801633 0.87797797 -6.9949512 -2.2929335 -4.486698 -2.9237924 1.0735228 2.4090953 -6.9993143 -9.845095 -2.784655 2.1307194 7.11261 -3.94915 -0.900048 13.616375 1.3890796 3.039286 -2.1530457 4.67198 -1.0733597 6.7766137 -5.421877 2.2382772 4.0566077 -1.9976479 -3.284455 2.0201194 5.957835 2.8998327 -3.711491 -4.6847134 -6.6946564 -2.7607055 -4.202758 0.5299852 3.2688816 10.080602 -6.9036098 -1.4485373 -8.86257 -0.42676133 3.2798858 0.2718464 1.5851355 1.2584713 3.4843047 4.661717 8.714193 -3.6733649 -6.42285 -6.437639 -0.5462122 -7.83081 9.319945 11.334461 -0.345752 8.304285 10.167709 -2.9946938 -9.145508 6.98662 7.395628 2.3084116 2.4094687 -0.25646245 19.639826 -1.1774454 -4.266743 -1.826576 2.387261 12.799197 12.10624 -15.26282 -1.3895952 8.601234 -2.9059324 2.4224627 2.2087438 -4.3135767 -7.2396274 0.3263479 -2.6140501 2.930863 9.598819 5.0914464 11.25353 0.11805426 -14.677792 3.756077 -5.5192904 -9.621826 -0.01630364 -11.0068865 12.9000225 8.674911 -10.27877 3.902466 0.92310256 6.8716683 3.6030278 4.920897 3.12747 -5.723153 14.166073 12.699872 -6.357733 -10.705309 12.258848 -2.8202007 -7.535681 5.3318005 3.7500849 0.62190866 -7.451111 5.9201493 2.4976661 7.4607444 13.116014 11.809833 3.2146857 -0.65575016 -6.168324 6.8327007 7.471691 3.8102753 0.5432277 -3.2500439 -13.383536 -5.0778866 6.8040323 11.613916 -5.30101 -5.3880477 7.182406 4.1960173 5.248548 7.3422074 1.3686776 0.16686313 1.4680719 -1.8331635 7.0877876 0.9661388 -14.307026 -4.452731 7.2508993 2.9663556 2.1030521 4.0298944 -8.287091 6.725806 -15.367945 -4.4370575 0.16626701 7.3606124 -5.1328483 0.04265237 3.2373633 5.4040976 -9.179938 -3.4552884 3.1851087 2.8743365 10.299425 -3.2806966 -2.44284 1.3775089 8.22524 1.5817796 -4.0515018 -2.988004 6.2680883 -4.545496 1.346746 2.6091318 -7.155632 0.9877293 13.790548 6.9260836 -0.8917606 5.336377 -6.7963223 -0.35819444 9.920822 -6.4783607 0.37135068 -2.7446725 4.218802 -6.6176496 1.555572 -2.3703532 1.4300026 0.6577679 2.7616346 0.035486966 10.518395 -5.069573 -3.563376 4.528516 12.299987 12.062653 10.505947 -1.1241859 -1.6754993 -3.2251432 -8.822239 -3.5287392 -9.101492 0.66677827 -7.182049 -6.0342784 8.5858345 -4.3739777 2.0443697 -2.7573874 6.0798607 0.2548871 21.539303 -0.5972227 8.732717 -5.396789 -2.8364842 -12.085785 0.95977885 6.252102 15.352881 4.257265	Staphyloferrin A(5-) is the structure is based on pmid:19138128. There is not evidence supporting the stereoconfiguration of the (R)-citryl group on N(2), so if you find evidence supporting it being (S) you are welcome to change the structure. It is a conjugate base of a staphyloferrin A.
28284259	-0.95639914 5.821158 -3.3517992 -4.344121 -2.8732736 -3.5912564 -6.3239465 3.0059402 -0.6096562 1.5119119 4.916944 -6.5394583 1.504694 8.493665 2.2679222 -3.716876 2.028623 1.1495541 -9.586688 2.686929 -4.7900705 -4.5922737 -0.5106605 -4.1245203 -3.29586 -1.7143217 -1.7972658 6.0014267 -2.4161043 -7.3589654 -0.2938853 -2.883409 0.870682 6.6232743 3.6151755 5.1836395 1.6578499 1.380016 -1.5686253 1.0839144 -1.5247782 2.6184127 1.9298806 -6.2649126 -3.8420215 -2.2385569 6.7046213 -0.7243898 -1.3464578 2.2900841 8.510572 -1.4373692 3.2941878 5.0901155 -2.0027163 -0.22907518 0.040061183 -4.202255 -4.2582335 0.40872258 0.38034672 -2.5867925 -1.330417 4.1150656 -4.709255 -0.13050683 2.1443665 5.100563 -1.9736433 1.9915162 -2.3648608 3.062793 -5.8608346 -4.001607 -2.8229468 0.051950682 -3.936216 5.9215293 6.006931 9.890662 2.7993114 -2.5544004 2.0501552 3.8289917 -2.2741776 -0.48720372 1.5135883 -0.920454 6.4029 -2.6726594 -4.623675 -5.1441193 -2.13294 0.5852715 0.114959806 5.6138854 1.4336092 2.3310182 -6.3605337 0.26776892 -3.7111053 -7.350578 -4.2578917 -1.8986676 3.743501 -0.93038183 1.1507556 -5.1837974 -2.0816379 3.3041413 -2.0169141 -4.5391507 -5.850368 -3.2114577 7.3576665 -1.6770171 4.0930295 -0.22725844 2.7955496 6.969016 3.6140685 -3.1489892 -7.3607426 -1.2880604 8.25226 -6.3300796 9.180508 4.5757585 2.4925084 1.709836 6.3276043 -0.6268642 -9.210088 0.7918451 8.387956 3.6122103 -0.90037 -2.6945982 4.7167797 7.7742386 -3.002091 -2.0067375 -5.0863414 3.382966 6.406376 -5.4159226 -3.673004 2.0316486 -5.3190327 -0.009311236 4.3626714 -2.2593071 -15.226264 2.1464489 0.810118 -4.3948913 4.5295677 1.0097878 0.67922425 -8.961402 0.81906724 -0.43207908 -5.6730447 -1.9107109 2.0282562 -5.1984878 9.035125 3.3367903 -3.419256 -3.5972438 -1.0716708 -1.0584447 5.192376 -0.7098783 1.7593688 -5.484522 2.3210506 2.8650997 -2.0778959 0.3627964 5.670835 -1.5812461 -3.1015987 -0.89352274 4.3894606 -2.2062547 -8.167582 8.540094 -0.91471684 1.5103632 10.148296 1.401801 -2.4712722 -4.806 -3.2054358 -4.1277857 3.5661173 -1.1703976 -0.8088835 -1.2558097 0.9772825 -6.0040627 1.4743143 6.623377 -2.6587024 3.5935493 4.440894 -3.612941 7.946304 4.072766 0.43292642 6.68727 2.2450643 3.9761167 7.069937 2.3420098 -2.066451 4.521622 -1.3061345 -0.1432665 3.8127282 -12.774259 -7.153997 -3.6902533 -9.5801325 -1.2264019 6.58661 -3.423724 1.5314587 -3.1911378 0.8260062 9.418113 0.79348516 -4.734893 1.266732 0.078014135 1.4868963 0.32134473 4.7823505 -1.9932728 0.8013798 -3.7330823 -4.422264 0.7971463 -0.57523596 -3.9659674 4.291238 3.8074803 -4.0621514 -0.43900704 5.0840087 3.4229074 3.0321674 -1.8943579 -4.7535005 2.3627362 3.4972773 -3.0581 3.1246557 -6.1907234 -1.4714429 -1.8903193 -7.869336 5.162973 -5.731246 0.24118274 -1.798564 1.2892048 2.083177 3.1467586 4.057239 -1.7334459 1.5283183 10.648272 9.877513 -5.256155 6.7934294 5.4455004 -1.9180648 -3.9956553 -5.748087 -5.8502054 -2.9008112 7.050974 4.526909 -2.1849902 -0.14624226 -0.22513515 3.8784845 -2.277721 4.5934434 1.9641213 7.7683887 -3.8997116 -1.205667 -6.7399387 0.64983904 0.81504136 -0.016493319 4.3823066	(S)-imazaquin(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazaquin. It is a conjugate base of a (S)-imazaquin. It is an enantiomer of a (R)-imazaquin(1-).
12217	1.6447378 2.1364887 0.76105064 -2.37612 0.16606304 -1.0419972 -1.5323973 1.4985371 -2.4734414 1.7675501 2.7522469 -2.7787006 0.76501524 -1.1211281 -0.99065113 -1.6738791 0.7724706 1.2561717 -3.3986273 0.15931037 -1.4951224 -1.4890214 0.8333543 -3.3724136 -1.0333622 0.47786897 -0.029984515 2.996014 -2.0266721 -2.9939678 0.4978861 -2.3007894 -1.5652778 2.3379462 2.6328788 1.8269634 -1.0437193 4.743218 -0.20244655 2.4303105 -1.2914536 -0.87961435 0.08679935 -1.8608859 -2.7793536 -0.20218238 -0.46545327 1.0715402 0.24336766 2.9371216 3.0601523 0.81016684 1.3834752 1.8750334 0.9676646 -1.6331694 1.1495848 -1.4205914 -0.5987158 -1.0583473 -0.5600103 -3.641286 0.69799054 4.741666 1.5700378 1.2241637 0.30977035 -1.3906128 1.7240125 0.51420784 -0.44960183 -0.69140327 -2.6521885 1.5833534 -0.74815845 0.22425933 -1.480042 2.7799768 0.28522092 0.48045698 -2.1386113 -0.47160268 -0.34891427 2.5396657 1.1505213 -0.36144674 0.9087392 1.268465 5.0888634 -1.9543378 0.9059234 2.3367872 0.9389766 0.5566853 0.16150808 0.4011116 1.6457475 -0.52272433 2.7465942 1.0828904 1.5026131 0.5469129 -1.3945351 -0.3408711 -3.7672029 1.4206893 0.7730274 -1.0559024 -0.38271815 4.242475 -1.8077745 0.56819427 -3.5636392 -0.5988044 0.442969 0.5966017 -0.030805135 2.2874503 1.5566075 2.3822155 3.3539386 0.4529846 -1.6413746 -0.7295044 1.2617321 -5.1598964 3.4339166 3.5988348 1.3802093 3.2411158 4.478554 -1.7395469 -2.9014287 3.5140157 2.72861 0.9919552 1.1549435 1.8185807 5.146686 1.5014987 -2.399356 0.6389948 -1.8931835 0.7964473 3.7231946 -5.5985312 -1.5501255 3.3882098 -2.0962684 1.5092571 0.31218308 0.69651115 -2.5592406 0.7441956 -1.4361628 0.8802094 2.6768262 3.5053785 5.403179 -1.2485573 -4.71625 0.11567368 -2.644511 -2.653052 2.192387 -0.41994688 3.556896 3.4067938 -3.7496076 2.6629498 3.0084662 4.48078 0.08411912 1.4938042 -1.096001 -0.21401675 5.0190845 3.2779813 -3.5550292 -4.192336 0.55241567 0.6302204 -2.2521737 0.9573019 2.255677 1.0511143 -1.2451558 1.2228701 0.66264194 2.1012912 0.65110487 4.327015 0.11520184 0.31848884 0.55778825 -0.8412103 1.8714759 2.501151 1.0672458 1.2065914 -2.6207058 -0.7475597 0.48946518 2.3809044 -0.12502164 -1.2485809 0.51886535 0.7113465 -0.25589997 2.1111393 -2.236949 -1.1199458 2.1698313 -3.1736026 0.81993 0.816456 -2.3475118 -1.5533462 2.361258 -0.029829957 -1.1209623 2.4770956 -2.83227 2.1418664 -6.095433 1.1293905 -1.5689508 0.8624446 -1.9256788 0.86053634 1.4681673 1.0145516 -1.4971478 -2.7627437 0.5540637 1.5726081 4.1710033 -0.39725605 -2.4493253 -0.5905086 0.48852015 0.48401716 1.699455 -0.2549882 0.91634893 -0.22588378 1.5852787 -0.12218877 -1.6833161 1.4863127 2.1539392 0.04897861 -0.2941315 -0.7078703 0.696076 -1.2256635 1.7405384 -1.606122 -1.351869 -1.7462461 1.1224539 -1.6595688 -1.1090696 -2.4912705 2.7167282 0.34708083 -0.44544536 -1.5693367 2.0730326 -0.82110345 -0.9306473 -1.9613017 1.6216705 1.0955228 1.1950201 2.54828 -1.6793275 -1.9163265 2.5478854 -0.56531405 -1.9428598 -0.15226898 -1.0301843 -0.005997956 2.94375 1.4549636 1.8444893 -1.9877175 1.8282216 1.5154382 3.4194617 1.1305082 3.2719371 -0.92913234 1.8579884 -3.66857 0.82798797 -0.19625418 0.872906 2.627388	Pentyl propanoate is a propanoate ester of pentan-1-ol. It has a role as a fungal metabolite. It derives from a pentan-1-ol.
135398637	4.0026584 18.660145 -0.74789864 1.8809211 5.2543964 -21.041758 1.5298263 12.4257145 12.064445 5.634993 8.499043 -11.148938 -4.739924 15.079885 3.3291512 -3.2786634 5.3706026 -0.75720525 -26.580172 13.812337 -12.494533 -12.687641 -17.322506 -4.419824 -13.108055 1.0984497 -2.8496776 9.815816 -1.6929075 -7.0669937 0.16310692 3.6035247 5.0890875 8.00495 17.249569 2.7225168 3.1803215 9.728624 0.63370556 -6.981211 -7.828934 5.978651 -6.1627145 -7.4595046 -12.627254 1.3217591 5.477256 0.53241754 1.0807163 3.6512365 14.707781 -4.6051106 7.050342 8.190768 13.11224 -5.346025 -2.5653284 -2.9670568 -11.295735 -9.090777 2.8174965 -5.33403 8.492557 11.746576 -5.7811775 1.6372916 1.387848 3.3989005 5.3832917 1.5762523 1.973342 5.1580215 -17.160444 5.4120903 0.9037369 1.6140639 -14.896031 11.622935 3.6582403 4.914146 -2.8963778 -8.639888 0.17016017 3.4326823 -4.0143332 -0.36917832 13.495241 4.588526 9.948622 -8.771887 -4.234289 -3.4202976 4.994128 -0.97816 -7.046433 0.06641498 12.652313 -3.8778932 5.874404 -0.96725607 8.422529 5.273591 -14.35022 -1.7532973 3.3005838 -3.3332427 5.342807 -0.13877144 5.5608783 12.980594 -11.836528 -3.1212451 -3.443992 -1.6012933 15.560158 -3.1614497 -1.2924631 -1.5033479 12.010984 7.5790696 12.680118 0.680051 -26.203985 0.45162982 8.447627 -12.972968 21.602217 9.66888 -3.5664837 14.0517025 6.1758337 4.5869646 -15.541188 13.962438 25.565859 1.2618046 13.598861 0.04573843 17.445927 14.971019 1.5982417 -3.5972848 1.180826 10.427186 20.483974 -9.312112 -4.6188917 21.682047 -17.021317 3.4106348 15.029825 3.0932674 -24.195084 -0.8607765 -3.9016898 6.8781743 19.281837 14.590391 14.552553 -8.825109 -6.874085 0.5215769 -21.798346 -2.7822201 4.6329317 -11.335306 26.956615 5.429139 -9.337818 -4.2769094 7.409284 6.5217547 12.914539 -7.9263353 -0.42028892 -3.9898322 15.855632 3.6990538 8.430596 5.276574 -5.7977266 -0.68248093 -3.691752 -4.085995 11.14541 -2.7695997 3.2404263 -5.0816393 1.4538207 -7.6012754 12.033758 7.0947485 4.584164 -3.203 -5.3319435 7.6380773 2.9240525 -6.143938 -7.6296096 -1.8878454 -5.440078 -8.232366 11.435646 11.797289 8.175021 6.520871 0.021779656 -3.861341 9.190431 12.07689 4.956074 3.7324378 -3.0104368 6.662176 -0.7442763 7.7533703 0.8475553 8.450699 8.464176 -2.8646545 -7.2062497 -15.182052 -4.049378 5.381185 -6.9367394 -12.150044 -5.313251 -3.341182 3.2303598 -4.834243 -1.3368496 8.581202 -1.5682526 1.5691234 -5.230439 -1.5829266 12.411186 -4.2557716 -3.5799947 -5.0716968 2.4324632 -4.6355224 -3.7281713 -2.9249363 9.670574 -2.8662848 -1.1578597 -6.2735934 2.0634565 -3.3214104 6.9905868 4.097878 3.4157686 2.7974958 1.5619208 9.42086 -2.6345499 -17.421667 -4.625395 0.6400537 -5.360217 -4.6344814 -2.699976 1.5684679 3.413245 -4.5337887 4.869573 0.08436839 1.1727326 -2.8905704 1.3242501 7.6448884 7.3993955 -9.910088 16.508003 7.886219 0.60711384 -13.64523 -0.10547958 2.9692025 6.6202307 -9.541498 -6.7478323 -0.11735898 5.2773557 -13.213413 0.49633947 -6.521057 4.279012 -5.5807233 2.622865 -8.014791 10.378733 -6.1500196 1.5043194 -8.106887 -6.9996986 4.0566635 3.5858483 6.1153092	Guanosine 3',5'-bis(diphosphate) is a guanosine bisphosphate having diphosphate groups at both the 3' and 5'-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a guanosine 3',5'-bis(diphosphate)(6-) and a guanosine 3',5'-bis(diphosphate)(5-).
122198219	0.31412172 3.8876224 -0.94238645 -2.570551 0.56069267 -6.7288027 -4.3487053 3.242973 -1.4565035 2.3486478 6.0883074 -4.1518197 0.5819466 3.8104062 2.735147 -3.3708916 0.4178832 0.56989366 -7.4922676 3.6737885 -4.5738916 -1.647472 -0.11650941 -4.90941 -0.6787016 -2.52369 -0.8076618 4.86975 -4.8314276 -2.7705173 -1.638858 -2.0762312 0.15040329 3.5861464 0.550591 2.999515 0.17395085 3.5106387 -0.08473125 -0.18994345 -1.310958 2.64802 1.1920065 -1.7997445 -1.9839973 -2.2398934 4.6758013 -2.1348429 -2.3892155 3.8119917 5.462768 1.0097234 3.2481296 3.7643232 -0.41829252 -0.39747033 -3.4998484 -3.2796416 -3.3299844 -0.06505566 0.26895484 -0.98735535 -1.8981794 1.1411688 -1.9043949 2.312819 0.8751151 -0.82373047 1.7693686 2.1823118 0.65822583 -0.40586013 -0.9333792 1.6620284 -2.652655 -2.0427165 -6.220617 5.2622423 4.310599 5.485758 0.7766584 -3.3836179 -0.35369098 0.33177993 -1.0735008 -1.3983353 -1.4939733 1.5086039 6.16527 -0.854898 -0.6312497 -1.9017043 -1.896122 2.6493082 0.7700574 0.522214 4.866388 -2.0932193 -2.3095858 1.0157797 -3.3526983 -0.7676331 -4.244856 -0.51472765 0.39070547 0.6422348 -0.19308342 -6.0022764 0.60134983 2.5369902 -4.5158215 -2.2514362 -2.3893368 -1.3848382 3.937438 0.19529888 2.5480902 1.6799108 0.1359493 4.427797 2.9681306 -1.5041783 -3.9882925 -4.0252976 5.037255 -4.368679 4.9322557 2.5905335 1.8016002 2.1789365 3.838109 -0.38923198 -3.6952329 3.450963 2.662648 2.7171662 1.149865 -2.281742 1.930969 3.7149074 -2.7961938 0.36144277 -1.7760767 0.21413252 8.033643 -4.055363 -1.6026303 3.0928416 -2.3431764 1.4924269 5.3240156 -2.5969975 -3.5290122 -0.8009191 -0.13654608 1.2964097 2.7207274 0.48786777 2.89727 -2.7108138 -2.677618 -0.20525947 -3.4528785 0.09669777 3.5202765 -3.0318499 6.731399 2.8496568 -5.72306 -1.1966339 3.6879895 2.063673 3.4739897 0.37851265 0.54186034 -1.4013286 5.7352686 3.326495 -2.8696933 -1.6437645 3.260209 3.1260314 -4.613751 -0.100632 1.8368939 1.3486075 -3.388985 2.0839376 -0.40498123 1.0422883 4.540461 1.8317798 1.3461218 0.47260642 -3.117325 -3.249895 4.148943 0.9491632 -0.9635171 -0.58580375 -3.2891104 -7.3720737 2.383715 4.250024 1.1098573 2.0409129 0.25077546 0.7558536 3.9247444 4.762639 -3.640654 1.9422522 0.5646155 0.07647841 2.7610655 1.6043453 -2.02563 -0.679626 0.5954069 -1.1886817 -0.02798679 -2.8861427 -6.232454 0.109514296 -4.7969055 -0.6641758 2.8994172 1.1929333 1.5705901 -0.86527556 2.040987 7.0300565 0.6881533 -1.7902824 -1.1503434 0.94102997 1.7376218 -0.081441194 -1.616041 -1.035479 1.158242 -1.9031522 -0.1171692 -0.03700593 -1.5475765 -1.456502 5.1085706 -0.6252972 -2.7554822 1.3909333 0.80701923 3.7005074 2.925442 -2.0259619 -4.111513 -0.41197148 1.1609488 -3.145759 1.0791327 -3.3288386 0.28572023 -1.6145029 -2.017783 0.4118293 -2.3419342 -2.2347906 -2.137087 2.0026283 0.83831775 3.1327813 1.5642203 -2.6209435 1.6734402 6.98367 7.7204676 -1.9325597 1.8524905 0.55306745 2.5070996 -0.7597146 -5.315471 -5.028471 -4.2878838 5.1371355 4.9786816 -2.6268797 5.094399 -2.4932125 4.2948422 0.6748796 4.9116893 0.74982154 6.0703826 -1.9575791 1.7723122 -3.0389557 -0.0011492819 -0.23182137 2.4402335 4.162262	Ethyl 4-hydroxybenzoate sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of ethyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an ethyl 4-hydroxybenzoate sulfate.
25201450	-1.5034908 3.1181378 -3.267836 -3.394056 -1.5638435 -5.817472 -3.9865727 2.6018426 0.61122334 0.31047177 6.639632 -8.472065 1.33783 10.379093 4.9777713 -1.0871998 4.5999665 1.5355484 -9.526202 2.4971828 -2.1842732 -6.4609528 2.0382874 -4.5898237 1.767831 -0.46587238 -0.67132807 7.043816 -3.103836 -4.1411657 -1.4687917 -0.21973695 3.1785626 4.169494 0.056925498 4.9248137 -0.9025119 1.5102788 0.9952248 -1.8133492 -0.21320091 -0.08459238 -0.48840836 -8.421272 2.4614143 -1.2950088 7.6053133 -3.8098018 1.9972605 5.1782837 5.4878073 -1.1587548 2.2734547 5.238182 -1.825355 2.1451485 -6.274077 -4.8126874 -1.9729401 -0.5565628 -3.490824 -0.8067003 -3.184823 -0.63626814 -2.193926 -0.90875566 2.2655182 4.775667 -3.7144113 5.838281 5.0131164 -0.4616146 -0.43121633 -1.74229 -2.7571292 -5.1872735 -6.3552785 8.994924 10.37055 9.39665 1.4473234 -4.233149 0.061847895 0.71015185 0.28268605 -0.15433282 -0.4056723 -3.042905 8.315243 -4.205863 -2.0160475 -4.2988014 -1.9701569 -0.6971275 0.848637 2.6543553 2.8966808 1.0792388 -5.0408 1.6133026 -1.1551802 -8.320629 -7.6790395 -1.4061592 5.7693734 -0.8139561 -0.6757639 -3.4090202 1.5033401 -1.2742051 -3.760308 -2.58641 -1.4266084 -1.1285194 6.5932226 -2.4503186 1.4274932 -2.9662814 2.5684495 6.8765774 5.2106457 -1.0801425 -5.2482476 -2.8213398 7.677227 -5.0813646 5.5244994 4.168149 -2.265875 1.5113372 3.3227997 0.34684378 -7.9633064 -2.2786462 10.202863 6.234978 -0.3302498 -3.1850495 4.1553717 9.175265 -4.50466 -1.9674522 -5.2218194 3.1547678 7.9204836 -5.983299 -3.5858564 -0.09158836 -5.7713776 0.94961333 8.415818 -3.3234084 -15.2740555 2.69998 -1.5732836 0.8085311 6.123742 0.8167292 -3.1167982 -7.0439134 -0.96752435 1.1672233 -2.7336152 -1.4496187 7.5399237 -4.261817 8.191863 3.4923978 -1.7453496 -4.750223 -1.0672767 0.25392038 5.3583302 -3.126922 0.5224242 -2.386373 3.8293378 1.2899103 -0.8911786 4.694193 3.8664849 -1.4230835 -7.667371 -4.4822445 1.1584592 -2.694173 -6.858929 6.163767 -0.6063025 0.8511037 2.6853888 1.1769867 1.0744958 0.7292108 -7.7209864 -2.721272 3.5286896 -3.8409398 -1.7667966 -1.4050735 1.398149 -8.479042 1.6939249 2.6623456 -1.5357125 1.5386708 -0.8288977 -4.1006 4.9119024 1.2285273 -0.056710165 9.206042 0.92106295 1.3117045 3.9481173 -0.70096743 0.23157132 4.6699286 -0.05486282 -2.3380456 1.3618717 -7.7091885 -4.508726 -1.052666 -5.5307193 -1.6982481 7.4705386 -4.93092 2.2437286 -7.4063053 4.256794 9.522917 4.290984 -3.512586 -2.737907 -0.72935724 -2.6862354 0.30275592 3.6830084 -2.9539194 -0.4019273 -6.9319882 -6.5841694 0.5630241 0.9352863 -4.1631055 4.3899508 0.1945086 -1.8002683 -0.3774448 2.2251132 5.8632555 3.4848182 -0.07246277 -2.8063643 -1.3825048 2.9013221 -3.524393 2.0149612 -6.6066084 1.5277166 -6.7124133 -5.9231224 4.333211 -6.407006 1.1575884 1.5699548 1.059151 -0.26242605 3.6650198 2.7728996 -1.5935869 0.70855606 11.134733 8.52319 -1.9154377 5.0711102 4.481291 2.1046422 -2.2008598 -9.367748 -6.971426 -4.594454 6.5696535 6.872036 -6.0255876 2.096 0.13127044 7.2507606 2.103237 -0.33097968 1.4424512 5.912887 -2.4044228 2.2684531 -5.434304 4.195446 -0.5407405 1.811598 5.627768	Emodin(1-) is a phenolate anion that is the conjugate base of emodin, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent, a laxative, a tyrosine kinase inhibitor and a plant metabolite. It is a conjugate base of an emodin.
5460332	3.2964618 4.223299 1.9222901 -5.782437 -0.54751915 -3.7215877 -3.6761956 3.4041557 -6.4797792 5.014668 7.362926 -5.606889 2.8479517 -1.2552626 -0.7418342 -4.2425885 1.5061991 4.9244046 -7.6515646 0.040302344 -3.0015266 -2.3494284 0.02635178 -9.773768 -2.7689335 5.872119 1.4408253 8.5788765 -4.3969803 -5.4538107 -0.5963073 -5.456454 -1.5043293 4.7251444 8.321948 5.2934103 -2.0656369 10.117983 -1.119755 6.6960726 -0.23463805 -8.328182 -0.44521737 -1.4804285 -7.7717223 2.1367965 -1.1958272 1.7378919 -1.8456222 3.690949 6.746779 3.789953 6.287909 5.776612 2.862863 -5.4883575 0.53852844 -1.1784846 0.38941002 -2.9763072 -0.13783795 -8.225682 -0.64454687 10.106399 4.274706 0.79895747 0.5344007 -1.3750389 4.112733 -5.510788 2.1665292 -1.5603144 -4.244409 2.2987607 -2.1940339 1.4752398 -1.4502523 5.355871 2.3256278 1.1017091 -4.334506 -1.2119218 1.1271627 7.1837835 1.5119486 -0.30642092 0.14041317 1.8546933 8.270619 -5.8410583 1.7176741 5.1260204 5.7908583 -1.784322 -1.2273593 -0.7968818 0.55270904 0.35933843 3.3213842 4.5276966 3.9284956 2.1994524 -4.4957037 -1.0313942 -7.7722735 5.0324736 0.7394101 0.13743849 4.028335 6.6537867 -4.08627 3.3494308 -8.579333 -2.7061415 -0.1429348 0.73002 -2.8997386 4.1026764 5.4892483 7.882281 11.5112505 1.1605442 -0.7436017 -0.19498326 4.819315 -13.964578 6.1813555 10.019304 -1.289287 6.8885765 9.347917 -6.9806385 -3.552746 2.383464 5.901431 -2.655756 3.7943318 0.8720204 11.055795 1.6026725 -4.1087055 0.8961977 1.3178737 4.5291567 8.006763 -12.837738 -3.5293603 8.425024 -6.548588 0.2653683 0.16606691 -0.80323756 -7.7499514 1.693366 -3.0123475 1.9770606 2.7621255 7.5038767 11.930772 -1.4722213 -9.834245 4.0578885 -2.8099241 -5.7772655 7.213576 -0.19563372 2.5254576 8.500244 -3.9748967 6.014301 2.0813165 6.438809 -0.8693061 2.388065 -0.96648085 0.54965055 10.0957775 3.2450037 -7.3589315 -8.039488 1.6674014 2.0311103 -3.5506117 0.9391964 6.2064815 2.671566 -3.099117 0.02839478 3.864455 7.21929 1.9818074 10.7172985 -1.3212861 -0.87442577 -0.237542 3.1598637 3.2279243 5.013647 4.656504 1.4445323 -3.9061148 0.44660658 2.7024255 2.1169386 1.5330718 -5.6812325 0.984982 -1.4193269 1.561558 -0.3127774 -4.3077765 0.88077796 5.0899615 -8.337153 2.8242295 -3.3714926 -3.2148635 -4.658868 6.097033 -2.9964604 -2.992688 6.8166027 -5.2727814 4.1072736 -14.861566 2.9167874 -4.619506 -0.86184555 -5.253997 4.7380342 1.8141003 1.3545693 -3.0719466 -4.2373576 1.9418931 0.44470894 9.514182 -1.8740547 -4.4820747 -1.7916795 -1.0450096 -1.8234462 1.8451452 -2.0270517 1.4601631 3.113429 0.6275557 0.009576052 -3.8105578 8.446087 6.8415995 -0.12066935 -1.4259628 2.0672905 2.4065435 -3.4393673 7.403651 -4.505957 -6.4724936 -5.0911283 3.2387848 -4.7129254 -1.9723064 -3.4637814 3.1193106 1.6038435 2.6182766 -4.8616943 7.198174 -2.4862814 -4.823173 -2.389386 2.1039057 3.2500458 -1.0339946 9.619905 -1.108037 -0.78801274 5.418318 -4.3827043 -5.794902 2.3258584 -3.2481318 -1.3649384 6.9767604 5.1672134 1.6606736 -2.9951935 5.5907564 5.760825 6.9679747 2.5046382 4.513592 -0.6425752 3.1692708 -3.5608523 3.5791342 0.7051194 2.690375 3.0711434	Linoleate is an octadecadienoate with cis- double bonds at the 9- and 12- positions; the conjugate base of linoleic acid. It has a role as a plant metabolite and a human blood serum metabolite. It derives from a 9-HPODE(1-). It is a conjugate base of a linoleic acid.
134692065	-0.40228078 8.819554 -4.0819473 -6.590366 -0.20030713 -9.48673 -6.4505353 5.5663 -2.7110372 1.1533978 6.520189 -9.439076 -1.1405345 6.0719423 1.9698588 -3.1993098 5.7714167 1.7862048 -14.479591 5.9053884 -6.8897963 -7.9302316 -2.646222 -9.679713 -1.1044818 1.7896254 1.979775 10.687992 -3.1061757 -7.3893094 -1.0880669 -5.666008 5.3190536 7.7596083 2.21926 7.3126493 1.8364879 5.7957735 0.1788685 3.5989377 -5.0618935 0.75916326 2.1788633 -6.244006 -6.9612885 -3.4078293 5.877728 -2.8371918 -1.4276695 7.881456 8.314986 2.682404 5.3040466 7.4807954 1.8130555 1.0892226 -2.9038508 -3.7097578 -3.6662896 -1.2412913 -0.10284469 -4.2653537 1.2012361 6.78381 -3.0910761 2.966108 3.5804996 4.6524773 0.32701927 3.562163 2.5050268 4.0490584 -4.609695 0.4553457 -1.9823261 -3.099273 -5.7377896 8.627855 7.884633 10.330771 -3.164721 -6.7345443 0.6398265 4.2325873 1.4026423 -4.2249427 -0.3635896 -0.088186055 11.389776 -3.7112162 0.048467018 -2.7683525 -0.48152637 2.7311406 -0.758395 2.4707723 0.12813558 -0.14987722 -7.5077124 0.6391948 1.5087266 -4.497272 -11.0102625 -5.479274 3.300834 1.5421184 -2.296165 -2.5839865 1.2665528 3.3187208 -4.498042 -4.8423347 -5.790536 -1.5773424 5.684899 -4.617502 3.6624503 3.31013 2.8210287 9.793716 4.829198 -1.0456038 -8.029044 -3.264519 9.045039 -9.713733 10.270258 9.772547 -2.0451932 3.3215837 9.9131975 0.069499455 -11.636612 6.4156456 12.654862 3.1780117 -1.1327738 -2.8080716 9.82182 6.1485476 -2.8460815 -2.6870348 -0.8973138 7.647844 12.340692 -13.142436 -4.5175076 5.5912337 -9.618752 1.8454368 9.380398 -4.948967 -15.764855 3.0174825 -2.2072434 0.5429181 10.974659 2.8896148 3.8034947 -8.060871 -9.528196 0.75700146 -5.690818 -7.0096493 5.4207287 -7.2188087 18.021822 7.1869783 -6.6393485 -3.1541758 -2.51475 2.6987426 8.672266 -1.4122653 0.41641414 -3.5881457 10.064066 4.700286 -9.2994795 -4.4282885 8.378143 -2.0743232 -10.663488 -0.023476139 7.6115637 2.6522179 -7.551192 4.093041 2.2417414 4.54694 8.837299 5.100699 1.0329747 -3.093613 -7.681645 -0.7054287 4.8780026 1.373661 1.2346581 -1.6370667 -3.336907 -10.5560255 2.5161967 7.181824 -0.3127774 -1.4853381 2.2233555 -1.2225103 7.1054254 3.5773063 -1.1731808 6.9836845 3.4034185 -4.0004187 6.8104205 0.8034652 -7.062063 -1.3017173 2.2813637 -2.4606185 2.4858246 -5.3769326 -9.116037 2.5156832 -12.067342 -0.21065563 3.2228262 -2.29282 -2.4908638 -0.57621557 3.8456073 7.665576 -0.44801995 -2.3179984 -2.0721273 1.967813 3.1532936 0.61019075 -1.729298 -0.62929404 0.2175386 -7.3954315 -5.9760094 1.0954232 1.4188206 -5.348055 4.415502 0.3528509 -6.416131 1.6819907 7.78835 7.9132705 1.1427336 2.0250025 -5.5501547 -1.513282 10.151082 -7.0258136 0.24444726 -7.2662525 0.41199082 -7.4438686 -4.446202 2.2266285 -6.6862473 -0.73358846 1.214097 -0.70114124 5.3503375 1.9902704 1.0141537 -2.0925395 3.851644 12.360946 12.308647 -3.0344663 1.0676281 3.8464928 -2.6345165 -2.408938 -14.310095 -6.375282 -4.1596828 7.0511475 8.767441 -3.8069942 2.6581407 -1.4217 9.853912 -0.24624518 7.551847 -0.35762486 10.01386 -4.8648276 2.0261717 -8.586806 5.7151895 -1.6177263 3.7692378 7.7581725	Hapten OTAd is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by replacement of the methyl group at position 3 of the isochromene ring with a 4-carboxybutyl group. It has a role as a hapten. It is a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound and a diastereoisomeric mixture. It derives from an ochratoxin A.
118797937	-1.4880382 2.6712863 1.2944484 -4.384598 2.0263228 -7.1738243 -1.06286 1.674503 -4.7331295 3.5700674 4.289924 -5.748908 1.0568877 0.770782 1.03592 -1.8802645 1.3656746 -3.1796505 -6.9102173 4.0062723 -6.5168905 -4.885509 -4.138023 -7.7725024 -3.4671838 4.377896 3.6433816 6.6254787 -3.579154 -7.189103 -1.8605766 -3.0449889 -0.21221843 7.927741 5.566983 4.937353 -4.0802817 5.1702094 1.0717313 8.033796 -0.47898513 -2.7548568 0.54504794 3.116106 -7.353239 -0.63975364 2.0314667 1.0710181 -1.5431908 5.007517 4.79842 0.19859552 2.6618352 3.7950563 6.532221 -1.1944346 2.6611433 2.4767957 -0.67594117 -1.725113 -1.8648763 -4.8080616 5.2192993 7.481481 -5.3473196 2.9681785 1.8343954 2.95484 -1.4011012 -1.0241841 1.3192444 3.7708502 -5.8478293 0.7873595 -3.2560759 -0.06865741 -4.7704988 -2.0807185 -0.3434307 2.4737382 -7.996664 -1.0945969 -1.573155 5.9018035 3.277973 -4.2590632 -2.7818353 2.191482 2.7029119 0.92874515 -1.6206018 3.3614616 1.0925596 4.781735 -1.1472142 -0.88932085 -1.1490016 -2.2643857 -1.067627 2.2091324 1.1295778 4.0219646 -1.1081281 -1.5617933 -1.0791262 -1.8097235 -2.0672877 1.816722 -0.39136225 6.560119 -5.56134 -3.4630647 -6.317368 0.37793276 -2.3895993 -3.9912524 0.9716611 4.3191853 3.8239412 4.8909554 2.3349674 2.9422574 -1.4615797 -1.8270105 3.3233361 -6.000126 9.922723 5.633742 -3.2828147 1.746297 7.1539288 1.3189598 -5.026365 7.910653 1.7960367 -1.5588444 -2.7124882 -1.0248241 9.584204 1.6898488 -0.50262547 -1.8993707 1.9203427 7.2512856 8.168043 -5.658867 -1.4442706 5.263946 -5.848763 0.2872452 0.09921968 -0.16232339 -3.6711586 2.8238914 -0.81160057 -2.022891 2.2381124 2.8425906 6.8403893 -3.7019155 -9.983031 2.3564057 -2.333558 -5.4786325 2.2748995 -3.472842 6.1438565 6.188595 -5.073137 0.421405 -2.2020316 4.4760585 0.048735797 1.728529 0.21397962 -3.6316218 10.285344 6.968455 -7.594817 -10.217455 5.0957403 -2.6531947 -2.5580974 2.724098 4.7192054 2.6541703 -4.274369 -2.2153873 3.8836055 4.22733 6.469122 5.083481 1.6196746 -4.276635 -2.5222235 1.8359835 0.69971 1.1628625 3.5943635 -1.7262797 -4.502577 -3.7728548 1.7645508 5.0072565 -2.7761052 -1.8475885 3.5296407 2.0907292 4.523539 1.5736426 -1.4744152 0.6997072 1.7274668 -2.2645528 3.7434824 2.7176292 -5.805359 -0.15897149 3.3140235 -0.8489809 -0.97051257 4.4464746 -3.7923133 2.9497812 -9.456296 1.5171444 -1.9755934 1.6743879 -4.601376 4.127734 0.95847285 1.7292153 -6.5330734 -2.4071898 1.427191 1.4174433 3.620338 -1.2066314 -0.82164264 1.1485958 2.8527095 1.9015528 2.1799395 -2.7098284 1.6900811 -2.6535974 2.178594 -2.7934287 -4.7509494 2.117363 5.6395864 1.6414335 0.103684716 3.4952803 -1.6988 -1.2887933 7.7353954 -5.1527257 0.24148478 0.002141893 3.0013118 -4.131872 -5.1684017 -4.548064 1.2351762 1.8719643 6.877135 2.0635571 8.343494 -1.549366 -1.2151178 -1.9803412 4.8879566 5.949478 5.6493826 -1.1174685 0.23418798 -0.07765883 -0.4018157 -3.6886425 -5.392831 -0.9440483 -1.8930736 3.6339526 5.8898883 1.4596584 0.88426554 0.7955142 3.4601324 1.2570674 9.326357 0.15523322 3.544085 -3.1306782 -1.5177072 -3.951217 0.007941589 0.92450213 4.504769 0.1926729	N-formyl-L-methionyl-L-methionine is a dipeptide that is L-methionyl-L-methionine (Met-Met) in which the nitrogen of the N-terminal amino group has been converted into the corresponding formamide. It has a role as a Mycoplasma genitalium metabolite. It is a dipeptide and a member of formamides. It derives from a Met-Met.
72551430	-1.7155936 9.038037 0.914894 -5.1837463 -1.5845797 -20.662626 -6.167061 2.071183 8.20923 3.405107 9.4326935 -10.483818 -6.062885 17.529078 9.780573 -0.7170384 11.061029 -4.730757 -27.921198 11.130681 -6.6683245 -16.998024 -7.763195 -8.327112 -5.3446555 -0.93492234 -1.4924538 13.504941 -1.3594697 -6.4339485 2.532219 -1.4855697 5.680869 7.666431 12.532978 2.5456257 -2.9347253 9.969848 1.421726 -3.4714613 -8.154809 6.1839957 -0.59648097 -9.5024805 2.3925154 -3.3076684 6.7784166 -0.8052616 1.2839835 18.4363 11.509062 -3.5648906 7.1782146 4.4603934 7.1689696 4.677376 -9.490792 1.8000072 -6.1240325 -0.9020189 -0.46635664 -6.533762 -3.4686475 8.3254795 -4.421903 0.10458875 3.8011367 4.1493864 -0.82942146 -0.048703223 1.4082849 0.73457 -8.168485 5.0491066 -1.4751233 -7.6672454 -17.77837 20.25714 8.672774 10.47423 -5.987075 -8.478783 -2.0056036 2.9184368 3.2855542 -4.2942576 4.4821215 -1.8894897 17.208702 -8.806402 -1.4934894 -7.6272907 -2.7955844 1.2870774 -0.9108182 -1.1230266 7.0254188 2.2359645 -4.0934453 -1.2386883 5.6290774 -10.434948 -15.119042 -2.1789718 12.311528 5.5015883 -0.7813956 -7.9434156 1.9197284 4.102007 -9.14389 1.9425658 -0.6552619 -1.786791 19.537634 -10.509465 -1.1396441 1.4411743 9.966377 12.413441 8.593812 2.8789325 -11.739277 -5.661234 12.302355 -21.3575 14.71507 11.547532 -12.043426 7.4391456 1.9181061 3.4498932 -16.763155 10.537676 25.206305 10.859278 2.0491004 -6.1322665 13.69701 17.1909 -7.2040267 -2.110528 -1.6978958 6.9222097 22.425802 -13.1335745 -6.500483 10.008322 -12.903966 0.46891773 13.265677 -0.4530165 -20.038557 4.939685 -5.296292 6.8021436 16.103363 6.6191897 12.277399 -13.0315895 -13.46227 1.8186237 -6.206855 -6.2885723 11.510897 -3.77718 29.80163 10.775239 -10.530412 -3.755248 7.239128 11.739325 10.247655 -3.1525888 -1.5652744 -1.3626871 11.66758 7.0086455 -8.021156 2.1852403 -3.6351573 -1.0309426 -18.635372 -2.9271173 4.3384295 -3.4311507 -5.72284 1.325133 -0.29730424 -0.23920247 10.545827 3.0095587 2.5363345 4.1746697 -4.0985155 0.4916487 7.4525723 -0.85393155 -1.0751239 -0.28206712 1.1241803 -9.069707 4.8827796 11.941499 3.2190282 -0.6700878 -1.7377967 0.26200658 5.1810837 7.4829793 -2.0691402 2.5020618 -4.5656104 -4.793428 1.7593268 7.2285647 -1.2077161 4.442322 1.63472 -4.9066563 1.0810746 -10.020408 -7.2591743 2.6777906 -8.251993 -7.238782 2.8919008 -0.57203424 6.167546 -2.9041045 5.0462003 10.877199 4.85518 -1.5772257 -6.9623957 -0.34918565 3.3838084 0.92048144 -10.139925 -7.093943 -1.1207517 -6.9282365 -7.844576 -0.09447395 6.4210854 -2.067949 4.526385 -3.0921068 -5.1475415 -1.6523397 2.709994 7.476416 -0.37653878 4.2696757 -1.131834 4.519953 3.2511013 -14.480949 -0.0030425638 -3.3977828 -6.729395 -7.4875607 -4.0634165 4.063732 -7.403288 -2.5161996 1.070625 1.9500353 5.450906 3.2207904 6.1961193 -4.920246 -0.6483506 14.441907 19.76471 6.5476785 3.2949557 1.8391577 4.2880907 2.5224993 -11.138858 -11.415301 -5.752166 8.945565 9.171005 -10.47221 -0.2977808 -4.2058277 16.019503 5.868717 3.8143895 -2.9438105 21.465887 -3.1917233 4.28344 -15.418316 1.6848707 -5.813393 7.2257624 7.5320573	Kaempferol 3-O-(5-O-acetyl-alpha-D-apiofuranosyl)-7-O-alpha-L-rhamnopyranoside is a glycosyloxyflavone that is kaempferol attached to a 5-O-acetyl-alpha-D-apiofuranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerse I and II. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antineoplastic agent and a plant metabolite. It is a glycosyloxyflavone, an acetate ester, an alpha-L-rhamnoside and a dihydroxyflavone. It derives from a kaempferol.
5459829	9.208079 8.060204 1.1198139 -11.394273 -3.8423576 -5.1166973 -9.528737 5.615471 -9.440723 9.707958 17.711977 -11.94794 7.9226036 5.7451243 2.5073621 -8.53738 7.728359 4.2829657 -15.181553 0.88189137 -3.6182382 -8.237879 -3.0120354 -14.654696 -8.271394 5.6594605 5.5305266 20.990705 -7.292396 -11.315416 0.31109518 -2.2333522 -2.4766455 7.2301497 16.005222 7.076291 -0.6401378 11.079235 -0.77475244 5.963685 -0.92939293 -5.777413 5.0656 -7.3359118 -7.923468 2.2269988 -1.625278 -0.028429557 -1.2440046 3.8926282 12.362774 1.0960747 4.138171 7.422439 3.4138978 -3.216672 -1.3434062 0.8201583 0.6195208 -3.39679 2.7502048 -9.318918 -2.3662972 16.784105 2.4806292 2.908458 1.0324492 0.9020854 7.2444305 -7.0604367 4.1489053 -1.7262666 -12.710589 2.4894128 -3.1894307 -1.9687785 -6.8978004 12.529452 6.6985483 4.958863 -9.23781 -2.2977006 -0.65061826 12.907966 2.6986506 -1.7255061 -1.8115828 -2.83093 17.84287 -8.525055 3.0021913 4.7637234 7.939415 2.1784031 -0.17849937 2.0870104 2.766371 -0.3641839 1.2844428 6.1289296 7.869351 -4.916692 -8.4813595 -1.1286988 -8.159801 8.749518 -0.92756206 -3.8839602 3.9749997 10.291638 -6.2233987 8.094384 -13.299307 -7.5807014 2.675945 -4.948139 -4.109881 6.256901 8.141068 16.31362 13.568244 2.1865537 1.6117449 -1.0541627 8.394545 -22.262197 12.385331 10.884538 0.5808794 11.446049 10.107309 -6.796121 -12.605987 6.436521 11.224731 -1.2119769 3.8319247 2.7242928 20.757912 8.714245 -7.367354 1.5995661 -0.5722095 7.5463037 11.192229 -25.791744 -10.232384 12.859876 -9.6476345 -1.3049372 -3.8086448 -0.98160595 -13.097967 6.2966194 0.939505 -1.8850286 3.4957814 14.249268 19.214327 -6.346224 -13.219058 6.8816137 -6.009113 -10.106835 5.762261 2.5591168 6.790296 15.54067 -7.6329045 4.6974435 4.135453 15.386732 -2.9773571 5.2094536 -6.4689465 -1.0928676 13.252799 8.5819025 -11.558453 -9.4364395 2.659601 0.8051558 -11.427157 -0.34608966 6.924309 2.7973304 -9.191596 3.0619457 0.69881654 7.0209727 5.603896 16.111208 2.8319561 -4.354253 4.6356564 3.5699792 8.662767 1.0024198 7.8572645 5.4961824 -1.4212205 0.89502764 4.0723586 7.159465 -0.5871581 -6.302958 4.672582 -4.318298 4.0057716 0.19760843 -5.206595 2.2565095 7.4457865 -10.286657 5.5121603 -3.1187963 -3.0495493 -6.0411086 8.353691 -0.020890325 0.95060235 8.076944 -11.099592 4.2291045 -17.974539 4.2455816 -3.5935874 0.805678 -3.9580023 8.74669 0.08770047 4.9504237 -2.634004 -9.51163 1.8298357 -0.8107445 7.896612 -4.1689653 -6.49164 -7.569274 -4.215194 -1.8203686 0.37271845 -4.01631 -1.3046408 6.124329 1.5918002 1.532991 -6.587773 8.169129 5.3253074 1.5947756 -0.33043632 0.6236801 1.0600652 -3.2171164 9.201137 -6.751221 -5.50225 -7.991357 -1.5428902 -7.450754 -7.1863627 -4.6230054 -0.6060042 3.4746258 4.9306126 -3.4767709 9.251045 -3.1607687 -6.0682807 -6.205462 2.8265707 8.190606 -2.5129242 9.396621 -4.08653 1.9133204 7.1120334 -5.4403806 -14.806486 5.039351 -6.0550504 -1.557947 7.2418437 3.6715875 -1.0171752 -0.48999897 10.158478 10.750707 9.764992 4.832479 7.829397 3.302716 0.36264592 -10.748313 4.7521477 1.3721364 4.0742803 7.5667768	11-cis-retinyl palmitate is the 11-cis-isomer of retinyl palmitate. It has a role as a human metabolite. It derives from an 11-cis-retinol.
53242580	2.61495 5.49146 2.5024648 -7.470871 1.4458842 -3.7487679 -3.4345186 4.5219445 -5.7080026 4.2674837 6.856237 -7.2947063 0.6412693 -1.8768399 -1.2119722 -3.290789 -0.6479501 5.519607 -10.422976 0.04753144 -5.0289283 -3.1770082 -0.036671102 -12.647576 -3.3822718 6.805645 0.7183169 9.541553 -5.611465 -5.098317 1.5593699 -4.7077107 -2.5506032 5.7035284 8.685619 6.328787 -4.3260407 13.948297 -3.161081 5.0071507 -1.8264552 -9.12305 -1.6149782 -2.626484 -8.983779 0.9588234 -1.7912738 3.356512 -0.8428626 7.493578 6.819221 3.9989982 6.3367186 4.2654467 3.6617703 -7.3406677 1.4376037 0.062472656 0.35952097 -4.6182017 -1.2964306 -10.871824 1.9242134 13.049648 6.267544 0.11355956 0.62255085 -2.8599005 3.5419335 -2.5362356 0.2760199 -1.3087767 -3.8948524 5.398181 -2.5322134 2.0297635 -1.34582 7.61464 2.5084343 1.5161021 -6.8734365 -0.8104874 1.6216803 6.648045 1.7976995 -1.0113261 3.8082821 3.5294166 14.489371 -6.1452303 2.0427246 4.8258557 5.7813673 -2.5287836 0.30164438 -0.6012435 0.59251136 0.13542566 5.3455176 7.172498 5.7459717 4.14364 -5.3855624 -1.8724318 -7.5539026 4.983923 1.1415583 2.5249503 3.7419407 8.808124 -5.571486 4.1809254 -9.414884 -2.4339466 1.9017978 -0.8406246 -4.3439107 4.4892907 5.991803 9.812625 12.090802 3.7499661 -5.922168 -0.39302224 4.722967 -16.143528 7.9027934 11.600727 -1.0162605 7.3649464 11.449873 -7.40517 -4.2871504 4.960847 7.9083204 -2.6986344 3.2416334 2.5564494 13.845726 0.67989266 -7.829413 1.1724635 0.9997999 4.5912414 11.536816 -15.795643 -4.704058 11.653651 -9.36208 1.3608652 2.5840013 0.24649137 -7.3757534 3.192755 -4.860749 3.960046 5.443323 11.109827 15.236942 -1.478632 -10.055812 2.1299856 -5.4272556 -7.033635 8.97317 1.4653276 6.081344 8.306003 -4.74495 8.282264 4.7486963 8.821181 -0.6671168 -0.45010808 -2.9317594 -0.13887957 14.124396 5.1858377 -11.430055 -12.030786 -0.101439714 1.6688792 -5.1318364 1.0087113 7.0544233 4.5367393 -1.1643019 0.61058116 5.5882587 8.016404 1.6247922 12.76745 -3.169491 -0.23878448 0.5608183 2.41672 1.4634876 6.157015 5.008602 2.2615302 -5.29493 -0.109935924 3.363273 3.1700468 3.1939363 -7.27344 -0.6109847 -1.3340627 -0.26429707 0.56342214 -4.3011 -0.5983638 4.7253428 -9.526234 -0.50584334 -1.3600512 -5.273683 -1.6745195 8.837688 -4.623609 -3.0724206 6.9089346 -4.153399 5.546932 -18.517923 1.840174 -5.6565394 0.5491606 -5.3765616 6.652676 1.3038472 2.3415692 -3.8385377 -4.8260117 1.4681123 -0.4394782 11.254008 0.13352212 -5.999091 -1.0066192 -0.66007507 -2.8461075 3.895976 -3.2931242 4.906054 4.5889573 1.0478121 -2.3213081 -3.8299701 9.500613 6.1798286 -0.30464223 0.012039289 1.9588377 1.9817638 -4.5694523 6.6985197 -8.444841 -6.774303 -3.323641 1.948275 -5.5582867 -0.57395416 -4.3332906 6.319424 -0.0017094165 1.9875672 -5.895665 7.715394 -3.8233268 -4.258105 -3.5814703 -0.330867 0.9720704 2.5134208 13.387871 -3.6526752 -4.97242 7.861711 -3.6990316 -5.0949707 -0.17897952 -3.5692244 -2.2713954 10.136876 3.9832847 1.2703294 -1.561096 7.174481 6.5415664 6.1404424 2.1842086 7.404267 -1.3525493 4.868701 -7.320301 3.9212239 0.3448987 3.3017507 5.092074	(9Z)-1-O-octadec-9-enyl-sn-glycerol is a 1-O-alkyl-sn-glycerol that has octadec-9-en-1-yl as the alkyl group. The S enantiomer of selachyl alcohol. It is a (9Z)-1-O-octadec-9-enyl glycerol and a 1-O-alkyl-sn-glycerol.
5124248	-1.3651791 4.8024755 -2.97554 -1.005931 1.5033758 -5.363266 -6.875306 2.1558805 -4.238346 2.657795 3.6898544 -4.525672 0.4881233 5.4408903 3.8470378 -2.0950673 2.301179 0.84203166 -7.3199186 2.467899 -3.4201477 0.17231324 -0.049890973 -3.4806337 1.5721029 -0.6498916 -2.5150833 3.9514418 -1.0999067 -3.2493362 -2.1141357 -1.0383428 3.2347088 1.831214 -0.17969105 2.6603925 1.3222466 1.6566383 1.2171148 -0.33073702 -2.1293917 1.3345252 1.0195152 -2.8740487 -1.640732 -0.6544036 6.160489 -3.14709 -1.298241 1.374938 4.092436 -0.702298 2.6078427 2.3372788 -3.0581121 -1.0620244 -2.9163225 -4.735932 -5.146901 -0.86348593 -0.41296056 1.4691951 -0.14654586 0.19245231 -1.7750905 2.8268192 -2.1210613 1.0610873 -3.0322328 3.0243223 0.5240021 2.3949795 -2.4130144 -0.25002575 -1.3946114 -1.0295715 -1.8111475 4.4447136 5.2243104 6.7406197 2.4482596 -2.8715959 0.17952275 0.6471792 -3.1602402 -0.75878936 1.5425005 -1.8894415 4.2806835 -0.3645389 -1.047777 -6.2783494 -0.6760681 0.42039278 0.5669045 1.6810101 -0.9221916 -0.83845925 -5.754185 -0.38908657 -1.9511701 -3.2615602 -3.929579 -1.4199817 2.7579765 0.041357234 2.3171825 -3.2523205 2.2456903 -0.6782007 -2.0139062 -3.2585523 -3.8358717 -1.9955002 6.429353 -2.909628 4.229422 0.18687709 0.6353667 4.855866 1.4012475 -2.2595646 -5.180244 -0.46126813 6.2569327 -3.868257 3.0499797 3.4248896 0.36249703 0.29851004 4.3851285 0.19961902 -4.9020944 0.65563434 4.8530827 2.1219628 -2.7282484 -5.2516427 -1.2448932 3.181163 -2.1525695 -0.59208226 0.6389692 3.26156 7.038159 -2.4272325 -0.7212359 1.0591168 -5.2319303 1.4030086 8.260375 -4.7555723 -10.35666 0.8953555 -2.4439938 0.08727862 2.9700456 -0.9063965 -0.5954157 -6.1030993 1.4342966 -0.88730633 -3.6266165 -2.4817972 4.887382 -2.4902284 7.542629 3.071762 -0.8135265 -3.2329025 -1.7542732 -2.7699602 5.4776883 -1.214858 4.4323254 -2.79472 2.48192 -2.2534971 -4.1333776 -0.6241006 6.6507406 -0.9897925 -2.6952536 -3.5339644 3.7101953 -0.26080096 -6.410133 2.1778648 -0.9773187 -0.4560758 7.25833 -2.0504804 -1.2781756 -1.3889244 -5.7138376 -1.4934084 2.2877617 -1.2423154 -1.4117231 -2.1783543 1.4954939 -8.528735 1.9441073 1.1890085 0.38817593 1.3015378 1.0168672 -2.317398 6.2455883 2.1851346 -2.0802548 8.637269 1.6397657 3.1294644 4.588201 1.1178365 -1.4705023 3.4039266 -1.4894947 -2.6270785 2.3919713 -9.342159 -3.9589915 -3.186977 -6.2660117 0.052542694 6.0863523 -4.152436 1.831966 -3.3040502 1.5239264 7.9841156 2.401521 -0.93039674 -1.6707481 0.3193515 -1.7539699 -0.2582331 2.6603487 -0.5831162 1.1272662 -4.7215576 -2.249236 0.8217553 -2.165009 -2.210028 2.842821 0.14834934 -3.1658282 3.1019588 1.3315828 4.806711 3.901146 -0.14312407 -3.0509384 0.48944956 2.5347464 -4.000288 1.7002467 -5.968417 -0.43722022 -1.7620468 -5.0902424 3.738748 -4.6288934 -0.7111039 -2.4535363 1.6987722 0.61135316 5.538839 2.558602 -0.81049484 1.7020131 6.74182 8.154569 -4.347849 4.018494 5.144978 -0.32143742 -1.2196019 -4.6482773 -7.7133217 -3.940017 5.237863 2.3894975 -2.8753798 4.8920245 -0.25792512 2.555121 -1.7986112 1.8724561 1.2289207 4.0969896 -2.9666588 1.884567 -2.049114 1.1104537 1.6181115 0.16239396 1.0948097	9-aminoacridine(1+) is an acridinium ion resulting from the protonation of the ring nitrogen of 9-aminoacridine. The major species at pH 7.3. It is a conjugate acid of a 9-aminoacridine.
11966158	6.0364556 21.768312 4.171306 -7.414599 7.9107985 -25.920765 -2.934681 16.184093 4.217932 13.510296 15.35408 -16.701927 -1.7445697 8.141117 5.2980947 -8.455744 6.791432 -0.3704274 -35.38391 14.795668 -21.434128 -19.272139 -18.266829 -18.8532 -16.719093 7.811123 4.627258 19.083014 -8.37043 -15.292204 0.5282719 -1.2227983 2.5462844 17.406033 20.382347 9.284515 2.824182 21.592913 -0.66719383 4.7780385 -13.499897 -0.2514159 -5.463076 -8.159422 -21.652962 -0.17740889 6.67359 1.3326702 -1.7412182 12.659223 21.218481 0.9353846 12.94882 11.858667 19.095564 -6.524066 4.07776 -0.47379857 -8.1627655 -14.307488 4.3460097 -15.60718 13.386012 19.77901 -3.7366958 -0.8050202 6.08211 0.94961226 5.5108643 4.2965417 0.5247567 7.612049 -22.299273 11.044828 -1.3763033 3.4382062 -17.765223 10.961797 5.9120736 7.0243273 -10.63656 -9.722087 -0.4362648 10.81957 2.84527 -4.12731 13.97193 7.316032 19.536526 -11.042162 -4.040392 -0.619229 7.858524 3.5625937 -5.4698696 0.06927264 14.106794 -2.8621118 7.1146693 4.3876395 11.704937 10.131187 -13.301447 -2.9455376 -2.2247598 -1.4175243 0.8824617 1.6433096 7.120961 24.03249 -19.213303 -3.7838264 -14.069587 -2.9890656 14.164331 -3.5571356 -3.297869 3.7941194 14.573558 15.095973 19.180649 0.21116164 -27.322477 -0.92982465 11.278946 -23.482012 30.241339 17.812845 -4.789535 21.469969 16.10873 0.07673464 -19.426788 20.770988 28.48376 -1.1074197 7.922624 1.3261735 30.62956 15.749552 -3.8094003 -5.739511 4.0463166 17.913256 30.168903 -26.031794 -7.6132655 27.986942 -25.377264 5.1612806 16.912691 0.16669637 -25.801636 5.4579353 -8.8704405 6.6786337 22.056461 23.424732 27.051514 -12.177947 -16.342415 1.3378005 -23.538454 -11.64661 10.213453 -11.0717945 32.745464 13.015496 -16.563852 -0.5377391 7.4898853 14.859293 12.5462 -6.2236276 0.5478452 -6.03915 28.01515 11.303788 -5.442368 -8.229828 1.8568088 -2.6865861 -8.470582 -1.2297666 17.585493 2.989321 -2.7243357 -4.0116787 4.935166 0.72297513 16.334894 15.068956 2.491074 -4.8464766 -4.7765417 8.269608 3.1833236 -1.9465702 -1.6818562 -1.8719612 -9.1445055 -10.860231 13.119261 16.819777 3.789258 1.5963097 2.4123263 -3.813923 12.311162 14.003921 4.3701797 4.428585 1.5011386 1.8279371 0.53685796 12.355399 -7.830746 7.872667 14.515957 -3.0954034 -4.731819 -7.0613008 -8.366377 9.912347 -21.370373 -9.75733 -7.7240167 2.803643 -0.20157504 0.035783835 -0.014020234 13.161564 -8.203306 -6.792552 0.2860149 1.750998 20.488451 -3.5781865 -5.1486826 -5.3962116 5.843881 -0.16260171 -0.07627925 -5.93132 14.38314 -1.3769753 1.1862862 -9.837161 -5.3187194 -0.004228562 16.140717 8.49157 4.792865 2.0783944 -2.8061311 7.242208 6.410287 -22.027681 -6.9123526 -2.8581626 -2.5729668 -10.950716 -4.52359 -3.9396808 8.166217 -3.1868043 9.150163 0.8608546 11.242631 -7.3818216 -0.45012274 4.5318384 12.1463995 -2.1144764 23.286894 8.263114 -4.8348126 -14.627708 1.8791838 1.1524185 -0.10586969 -6.4683785 -8.030168 0.9422132 15.025288 -9.282346 0.39173707 -6.690207 10.528545 -4.913136 15.952573 -3.867936 17.275105 -7.2684135 2.7175918 -21.25212 -1.5584924 8.351984 7.708301 9.046901	(S)-3-hydroxydecanoyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxydecanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a decanoic acid and a (S)-3-hydroxydecanoic acid. It is a conjugate acid of a (S)-3-hydroxydecanoyl-CoA(4-).
16061041	3.1095788 6.125438 -0.031186797 -3.7799046 -1.251075 -4.3115516 -3.841124 3.1525483 -6.389035 6.1916137 7.443968 -6.4173965 2.838502 2.491331 1.0906109 -4.899064 3.592798 4.69616 -9.217486 2.0504973 -2.322131 -2.8427393 -1.3075283 -7.755311 -4.0956573 5.0904465 2.385157 8.992373 -3.4931805 -5.5515356 0.30108812 -4.2380543 -1.3214777 5.091212 9.90771 4.822856 -1.0656983 7.462675 -0.63416624 3.9193633 -0.17150833 -4.9300594 0.04577356 -1.4355842 -7.1345305 0.7318931 -0.8902899 1.375397 -1.3636196 3.3113663 6.3553066 3.3428056 5.4029226 5.1451197 1.8370475 -3.961922 -1.9624265 -0.57596105 1.3659511 -2.937162 0.7648892 -6.943732 -1.5083184 9.155452 2.4461167 0.4754522 2.0020652 0.7035567 3.8783367 -6.031991 3.1445599 -2.120924 -3.7800348 1.623369 0.25837445 0.007715985 -3.0827942 7.703651 2.736659 2.0039217 -2.7934213 -0.47710544 1.8402711 7.5405693 2.0077326 -0.40990388 -1.0634203 -0.34843966 8.65421 -6.8006463 2.7658064 4.46552 6.023071 -1.4127274 -2.0368145 -0.5658834 0.091147855 0.38515177 1.982441 2.9151986 2.9840562 0.24410622 -5.4734993 0.31381932 -4.9353447 5.7210517 0.1136616 0.61944836 3.0319693 5.4049315 -3.9084117 2.8674436 -8.524769 -4.6525683 -0.31563157 0.47605795 -4.279985 4.0847783 5.1991606 8.438255 9.531455 0.86995226 -0.34823006 -0.16234733 6.1301365 -14.297797 8.187768 8.743799 -2.6291714 7.976895 8.315719 -5.618093 -4.185582 2.4788816 7.8499894 -2.8052428 4.204733 1.998665 10.335517 3.7829502 -3.1873395 0.51574934 2.7537975 4.9517317 8.478032 -11.153013 -4.311389 8.157119 -6.774419 -1.2802426 0.4599095 -2.5639133 -9.510428 2.6731741 -1.7828223 -0.12866662 2.8222756 7.2602553 11.665504 -2.9878995 -9.419594 4.4018183 -2.6537907 -4.674451 6.935274 0.7603817 5.2746787 8.897487 -3.808929 3.6348479 1.4714326 6.872724 0.43195906 2.5902362 -1.7558733 1.3036364 9.424856 3.422496 -5.2464123 -3.073043 0.94285136 1.8207858 -5.626447 -1.0009731 5.4972486 2.1126885 -3.4628236 -0.75005203 3.480457 4.9433537 2.1035204 9.153341 0.45472804 -0.54357684 1.2218577 4.1948442 4.885381 3.2129326 5.2507887 2.9581342 -1.6828423 -0.23568211 1.8440058 3.1397967 1.733634 -4.7055182 1.1059577 -5.047208 2.0481536 -1.7365334 -1.9053798 2.01338 5.909165 -8.311862 3.4195664 -2.3791375 -0.97150123 -5.221835 5.122031 -3.2723274 -2.2733114 5.089315 -5.439593 4.2405944 -12.779003 1.6705785 -6.009041 -0.70046693 -3.9174771 4.4486685 3.5097258 1.1745508 -0.21691564 -3.619012 1.3639839 -0.6186189 7.939304 -2.0881746 -5.3913918 -5.163615 -3.16606 -4.137891 -0.65895194 -2.0426931 0.68875456 3.1152692 0.25233835 -0.8603162 -4.2290344 5.9697065 7.868533 2.0756242 -1.9178908 2.5862255 3.2493963 -2.7817297 8.043998 -3.9450126 -8.126148 -5.1678343 2.0950217 -5.4364176 -3.4203358 -3.0357108 0.4114707 1.467228 5.0860972 -3.8853853 6.6041527 -1.2339127 -4.860336 -2.6072807 1.6408238 2.2464855 -1.1380712 9.6252775 -1.3723637 0.8462026 5.05264 -4.230236 -7.509844 4.0691614 -1.8717172 0.783718 6.338069 3.6997275 -0.92072946 -2.0747373 7.478611 6.2045236 4.313931 0.60390055 5.1439934 -0.22601596 2.9816837 -3.7546568 3.6306095 -0.1367257 2.395776 3.7485564	(9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid is a long-chain trienoic fatty acid consisting of octadecanoic acid having the three double bonds at positions 9, 11 and 15 as well as an epoxy ring linking positions 12 and 13. It is an epoxy fatty acid, a long-chain fatty acid and a trienoic fatty acid. It derives from a 9,11,15-octadecatrienoic acid. It is a conjugate acid of a (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate.
644175	-0.060578536 6.4238186 1.8857634 0.3266402 0.47761193 -11.506038 1.6062579 1.2959884 6.0866513 2.7147872 0.65663236 -3.739488 -5.062008 5.368291 2.1200476 -0.88389367 3.1213923 -3.1364908 -13.199064 7.2757607 -4.077581 -8.005005 -7.0852933 -2.2916236 -5.9637847 1.1602643 0.55453026 3.1424062 0.53759855 -2.461584 0.4550941 0.36524922 2.1685786 4.722128 9.608164 0.6808981 -1.0787721 4.8431177 0.58203995 -1.0346237 -6.538853 2.2337863 -1.8677773 -0.5402695 -3.5394287 1.1464772 0.890786 2.4137895 -0.63750666 8.730358 4.878032 -1.5341923 4.64468 0.7431961 7.791786 -0.3401583 -1.7260746 3.5839698 -2.9927328 -2.5375853 2.1789286 -4.4358664 2.173357 4.787475 -2.5379648 0.41475675 0.95046324 1.8844357 0.17110683 -3.3386803 0.50247306 3.5838413 -5.9421678 2.99121 1.1335869 -2.00793 -8.222801 6.12632 -1.03482 1.0797032 -2.7249446 -4.1437244 -2.5329351 0.6575394 0.8797999 -0.59446555 6.561477 1.2622962 4.2766933 -2.3013866 -0.71584636 -0.9289877 0.6211433 0.30109113 -1.0700308 -1.7592082 6.2074285 1.1327578 1.3564067 -1.5997014 5.515114 1.3303943 -7.536597 -1.0835353 3.4802482 0.97763735 0.252415 1.6911042 2.3868625 2.7173085 -4.8385406 1.379664 2.1334364 -1.0265026 7.5035276 -4.55271 -2.151865 1.3134183 5.067545 3.7759743 5.516778 1.5560613 -9.398017 -0.7325736 2.1540744 -8.423225 7.836751 4.8364534 -6.0238833 4.9795384 0.6780653 2.8011081 -6.2052245 7.4996724 12.154251 1.6305785 5.544188 -1.5128957 8.450363 7.0326653 -3.331902 0.53797746 1.6341951 2.4583137 11.830389 -4.510559 -4.428251 9.16866 -7.483458 2.3467398 6.66568 1.6818401 -7.219348 0.97155064 -0.7871419 4.1913652 9.969633 6.066877 9.916966 -3.1988587 -7.7604523 1.3418989 -6.0548224 -0.6854797 2.6662512 -2.3544188 15.170297 2.8251314 -5.125706 -0.5739787 4.737621 6.640405 5.0186796 -2.1091204 -1.6215798 0.3761278 7.7293706 5.1972103 0.479311 0.565998 -5.1601973 0.49501646 -5.063559 -0.26523188 2.2698088 -1.6458498 3.2438874 -4.527717 0.9057274 -1.4226816 3.9102762 4.015563 2.1680286 1.6738828 -0.62005854 4.884511 1.9260676 0.28772587 -1.3048955 0.19918144 -1.0182214 -1.2808217 4.7135153 6.3885546 3.5149806 0.75199133 -1.5126028 0.85781854 1.5699838 6.020206 2.0323403 -0.23729809 -4.2632494 -1.3055801 -2.2540052 3.2469242 -1.5476006 2.1585698 4.4184256 -3.070828 -3.0257492 -2.3233254 0.033639923 5.317579 -1.5265296 -6.005395 -4.744499 1.177385 1.832887 0.62014884 0.3863098 2.029282 0.55556506 2.2034261 -2.2675443 -0.4674781 6.3055205 -1.0908984 -6.1405883 -3.1654627 -1.8871557 -1.0261698 -1.2393943 -0.7302478 5.674028 0.83899266 -1.086922 -3.3526635 0.068203054 -1.4352468 2.135474 1.5005082 -2.8906157 2.5927074 3.663212 4.7192116 -0.53406346 -8.161195 -3.3026242 2.2362242 -4.1558895 -2.7095206 1.4794221 0.15997612 1.8127211 -2.498533 4.7771344 0.5047973 3.451714 -1.4620365 0.21885298 1.8521 1.2434947 -2.4961898 8.095618 8.218414 -1.0677845 -5.6332564 2.3888216 2.8271308 2.372294 -2.8079612 -0.90364933 -0.68088055 4.3892775 -5.647813 -1.690832 -2.8282669 5.2720537 1.0281955 1.4942025 -4.1644216 7.8034 -1.351079 1.5635862 -6.3610473 -1.8916018 -0.4019963 4.785121 3.0386138	D-mannose 1-phosphate is a mannose phosphate that is D-mannose carrying a phosphate group at position 1. It has a role as a fundamental metabolite and a human metabolite. It derives from a D-mannopyranose.
86289314	0.61661315 2.973154 -1.9612889 -3.9766114 -4.2208176 -2.027387 -1.0492256 2.0093684 -0.5836279 1.4628643 4.881647 -7.7447696 0.3074565 6.9964476 0.25107962 -3.6488485 -0.589632 -1.8148755 -6.2318125 2.3975947 -6.424663 -2.3239021 -5.206523 -2.475255 -3.290948 -0.63423103 -0.074662276 5.78367 -2.4575343 -4.6866627 -0.18947616 -3.4384212 -0.39120626 2.7730505 4.2755814 2.0577648 -0.10926069 -0.21398722 -1.8931687 2.4327993 -0.22499046 -3.0025234 -0.5662345 -2.8075957 -3.5669003 0.51541954 4.4769907 -1.9676511 -0.2265329 -0.11205851 4.818821 -0.9888737 1.5588323 4.509145 0.042025782 -0.7085252 0.33937567 -3.5086734 -3.2296462 -2.7171836 -1.4429725 -3.5195405 1.2843213 2.8611975 -1.867457 2.606188 3.452288 2.4496486 -1.5914447 -0.342979 -0.44861472 2.1673083 -4.719743 -3.5147524 -2.7467542 -1.7115343 -2.9898052 3.6611392 4.0748386 6.012954 -1.2980816 -0.9876573 -1.4416835 3.0088148 0.19640823 -1.3331566 2.0043285 1.1545138 6.599385 -2.882766 -2.7560782 -0.5614207 -0.6969564 -2.7467744 -2.174501 5.2315526 1.3141136 2.5685332 -2.8374953 2.406047 1.5056636 -2.570626 -3.3594472 0.43109733 -0.11542871 -1.122996 0.7909554 -0.22674695 -1.0360605 2.5518942 -1.6268108 -3.022172 -3.2795668 -1.314655 1.9096717 1.3707333 1.8848382 -0.44715318 2.6516905 4.9027324 2.8250387 -0.69526756 -3.4030828 3.0974202 0.41723084 -5.311826 5.219672 5.729918 2.166672 0.11862303 7.9331264 -2.2653925 -6.6814275 1.029674 4.2576776 0.47016466 2.1846015 0.07953561 5.8530126 2.1139908 -2.4223657 0.85628724 -1.5657182 3.3782177 4.773553 -5.742946 -2.3636491 3.4939055 -1.7948395 -1.5012393 1.3136028 -2.157331 -9.860478 1.6272972 -0.7377702 -3.0592234 1.2531208 2.5091484 0.5757646 -1.5800552 -0.7435298 2.104139 -3.5042427 -4.31404 1.5518932 -5.9880505 6.5630355 2.3006558 -2.3737092 -0.23305868 -1.2127889 3.5129938 1.7490749 -0.16881007 -1.7822392 -3.948252 3.6687927 3.9522562 -2.981547 -5.3626976 3.3671398 0.12055151 -2.1254187 -1.3625528 2.0813692 -0.9524441 -4.36752 5.95392 1.0079043 4.2774205 5.0652347 6.2202773 -0.4032594 -2.2252471 -1.8448881 -2.0266585 0.45751542 -0.06581102 1.1864729 0.013078459 1.2040908 -2.9991903 1.141681 3.8771913 -0.35634676 1.6181644 2.8959463 -2.53623 4.2087655 1.1206632 0.46492416 0.89100426 -0.429244 2.2705572 0.8601351 0.23928538 -0.84169686 3.2064915 -0.08241933 1.4153374 0.44347405 -5.8725476 -2.4832757 0.23484252 -6.421673 -0.8446824 2.5603778 -3.4023023 -1.8801413 -0.18499237 1.6704682 4.2173743 0.22978455 -1.8588134 3.4852755 -2.776469 -0.08043577 -0.06707025 2.2886717 0.2883671 -1.2870784 -3.2974064 -1.4891456 -0.22691143 2.824245 0.16611455 1.9223046 1.9597548 -3.140521 -0.22843254 2.2719636 2.4383225 3.026004 2.4787614 -2.526022 -1.4656925 1.4548721 -1.1758838 0.45466125 -1.3520821 2.132021 -1.5383793 -3.5994415 2.5368743 -0.73425007 2.8838708 0.11836147 1.3030537 2.3527393 1.4816599 2.0372276 -2.6433752 0.17790832 5.7256284 6.334736 -2.4389553 6.181196 3.8471022 -2.091362 -3.3858042 -4.9379783 -1.3824906 -5.7228184 4.714439 6.7760487 -1.9370369 -2.0365295 1.1495193 2.3963516 2.3604407 5.5586257 2.5857117 4.794863 -6.6818686 -0.5235833 -4.825428 -1.6450424 2.5232918 0.52163017 0.67783904	Pulcherriminate(2-) is an organic anion obtained by deprotonation of the two hydroxy groups of pulcherriminic acid; major species at pH 7.3. It has a role as a metabolite. It is a conjugate base of a pulcherriminic acid.
70698148	6.4802794 5.0937324 -1.2869712 -2.927445 -6.656467 -5.0832157 -5.1383085 -2.3580487 4.0659966 10.253503 10.272306 -10.269052 -4.4113674 15.649026 4.7766595 0.9630321 15.347111 -4.8692822 -11.910065 5.757121 -6.7078013 -15.667341 -8.946871 1.0663209 -11.835555 4.4427223 -0.7011728 19.716494 -0.055941958 -9.571074 3.156301 2.9872172 -3.4845777 7.9638414 15.116452 -0.007923827 -2.467702 4.6498213 -8.631393 -0.15811889 -7.943755 4.293878 17.213646 -4.7303233 -4.022862 -2.8014872 2.9402823 -0.7616425 -0.9765092 5.735763 7.4137774 -8.166993 7.021199 -0.31807214 3.2637722 11.418227 0.96714365 10.418258 -1.8031948 -1.6187274 9.989915 -11.023219 -3.1559918 17.483368 -5.9633 -5.866124 4.6332464 6.828266 1.9444376 -6.3701024 -9.5373955 1.9537177 -12.349511 -2.6831548 6.355258 -6.164403 -0.9665265 13.762735 5.145655 6.1244197 -2.4297261 -0.7980324 -1.5500846 9.7477255 3.258706 -7.18154 5.3671784 -7.09556 14.264107 -4.2951136 5.21864 -3.2742207 -4.49531 1.9246314 -1.2956012 8.194309 0.32542717 6.9993443 -7.523058 -4.8558745 1.2784492 -13.450626 -7.3377643 2.771627 8.257462 7.5535307 -9.592247 -10.676926 -5.587173 10.467147 -11.305205 5.6184697 3.8127189 -1.9539156 8.949764 -7.1688485 -0.6570155 -2.0950828 7.878537 11.120173 5.0777287 4.929403 -4.786431 -2.1198316 11.346447 -15.226612 12.417979 3.496779 -6.150845 9.686946 2.6224391 2.0109212 -12.4237175 2.3662984 11.076738 6.0256658 4.8756714 3.6996667 11.917673 10.029845 -9.192605 0.52260363 0.22529778 4.321298 2.5871577 -8.834074 -9.129499 5.891272 -6.05381 -1.5610344 -6.1426263 -4.4680605 -10.493095 4.7363467 7.0808744 -3.439885 5.646955 5.7539682 10.286232 -6.328502 -5.338379 2.923738 -6.8948536 -4.717986 -16.002453 1.1836541 12.494238 3.3282943 -7.7438455 -5.461693 2.785592 8.634623 -0.103750214 2.373563 -4.124702 -5.3814473 -1.8038127 10.402314 -3.1889098 2.4929223 -6.061448 6.7754517 -8.908222 -1.2687902 6.911055 0.25193498 -6.9320774 3.0906496 3.5666347 2.9299135 9.0963 6.9476285 5.511043 -9.310797 7.073143 1.0603843 8.939749 -1.085791 2.540614 4.935718 4.7341547 3.4710073 7.1857986 11.732408 4.4570866 6.3713355 8.212741 -1.9837599 3.4622467 6.9775176 1.7406087 -1.549669 -10.410679 -8.285043 2.0032856 2.9971998 1.6822153 -1.794075 0.9593564 1.9785001 6.6382823 -8.408531 -6.1390924 -0.43251956 1.1652448 -12.370151 -4.2176633 3.29137 2.0641062 8.161704 0.68683946 1.9193422 4.6862674 -4.4247837 3.6787894 3.5067556 5.649648 -0.35845605 -2.7171626 -12.979544 -8.338389 2.1805506 -6.0869474 4.0312653 -7.1422915 -1.6056948 -2.2945998 7.645581 -4.524744 -8.416123 1.9295416 1.6753521 -4.5514364 1.5665629 0.92515475 12.0126915 6.020073 -4.075487 2.3630095 2.0849586 -10.092577 3.0049148 -7.5548105 1.900979 -3.7362454 -5.51347 4.4055767 -1.4736557 6.5628557 -3.5574474 1.1992031 -2.8307464 -4.729447 11.1397705 9.841168 -0.66119176 -1.8414686 2.4983356 -2.3854446 -7.9440484 -12.741737 -2.8745475 0.8046513 1.7764509 -0.13883843 -7.8709216 -15.499134 0.0290752 12.240435 5.0963216 6.18054 -2.4279335 18.368784 3.4385333 -7.3302712 -17.722599 0.7106281 -3.6307056 2.7197754 7.6701193	Rubiarbonol K is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a diol and a pentacyclic triterpenoid.
6971086	0.9140833 1.9316795 2.0026429 -3.3345728 -2.4593005 -6.435866 -0.4400711 2.1170323 -1.1583999 1.7145467 3.3292165 -3.466844 -0.08622957 -1.9078333 -2.3342893 -2.2117271 -3.3507075 0.021949045 -3.0827506 0.922552 -6.038891 -5.0959673 -3.3509035 -4.176829 -1.4601388 2.0943718 2.5742195 1.1152186 -0.7026331 -3.144 -1.0652001 -5.4130282 -0.570009 1.7270675 2.484283 1.1500046 -0.05236487 1.8953092 0.1271861 5.7542186 -2.4227486 -3.5099096 -0.0764488 0.1845634 -2.3861842 1.8332684 0.07928717 0.9298058 -2.7970605 2.482686 5.667467 0.5608825 1.9724423 2.520347 2.551734 0.011802129 2.397452 -0.22560729 -1.7512889 0.3326833 0.40680915 -1.5545295 1.293022 1.3180971 -1.718656 1.9558338 2.6190715 -0.31980175 1.0787927 -0.7103363 1.4382033 2.801372 -2.691132 -1.2779543 -3.4672117 -0.48005116 -2.4123068 -1.0565013 -0.3922879 2.9335258 -2.7271316 -3.2225425 -0.7046862 0.58129126 1.7835908 -2.9904394 0.539123 4.1122203 -0.08474265 2.6338267 -0.4454196 0.57286644 -1.459659 0.5864545 -2.7552207 2.3136742 0.6269849 -0.47993886 -2.9752991 -0.08882433 2.1547012 0.1725391 -2.6631236 -3.0955317 -1.1859316 -1.7094461 -1.1155318 -0.42856926 -0.4790798 1.0166208 -1.3241677 -2.6508958 -1.652347 1.2951314 3.135889 -0.56291103 1.4024876 0.16287862 3.1646037 1.5364802 3.4504385 -0.9321432 -3.3849714 -1.4446542 0.025201023 -2.5499132 3.8416834 5.4212427 0.06306063 -1.029226 4.1156554 0.39090458 -3.2958539 1.4944092 2.4815369 0.8870057 0.66274124 -1.5585318 5.5790687 -1.3315809 -0.61571175 -0.69211936 0.94975454 4.6431246 4.67938 -3.684915 1.225212 2.0903273 -0.009349778 0.63768184 -0.42192733 1.4648702 -4.6180162 -1.1017892 1.7987291 0.08081975 4.0878634 1.6111045 1.7278913 0.5940446 -3.9706776 2.1306193 -0.0765688 -3.942236 1.042907 -4.604842 3.9284184 0.71016985 -3.3203495 2.2761073 -0.5022619 3.806159 0.5824897 -0.9773247 0.50751054 -1.3677757 4.709763 3.1668527 -1.4582022 -6.4813995 4.016261 0.4665092 -3.4967299 1.1942861 1.1804458 -1.1555262 -2.9068277 0.96751237 2.4130898 3.459614 3.9138925 5.9120502 0.19007172 -1.4805163 -3.696671 1.3032266 0.73279953 1.5785408 0.39588085 -0.93467814 -3.485768 0.38561615 1.1047926 2.3424432 -0.058412038 -0.76940256 1.9111197 0.6837504 2.458826 2.5451481 0.1882042 -1.292352 -0.6330892 0.3167814 1.3609196 0.5989487 -3.8064277 -1.8662035 1.5097184 0.21475185 0.43362516 2.1651492 -1.5741959 1.5454712 -5.280907 -1.0258319 -0.9477872 0.38474292 -3.1423326 3.0075235 -0.56405103 3.2168434 -2.0592515 -1.064081 3.3957322 -1.5107002 2.7813432 -0.9604502 -0.6671591 0.533876 2.4789093 0.75010896 -0.98469377 -1.5520935 2.8197532 -2.064901 -1.6580602 1.923063 -3.1191232 1.5213282 3.3637576 2.2924166 -0.66343987 3.2053444 -1.6816858 -0.27160943 2.6266603 -4.179928 2.061173 -0.0056135207 1.6306906 -2.2058353 1.3861004 -0.98482937 0.291113 1.9407302 1.7953293 0.60037524 4.9213653 -1.5424849 -0.47278482 0.8507675 1.666946 3.3523955 4.396555 0.040928125 1.7259912 -0.6072824 -2.5783744 -1.6430626 -1.835747 -0.35340452 -3.0145082 -0.33784172 4.4432755 -0.35744977 -0.45986745 0.4400534 2.3381252 0.11269706 6.571175 1.298203 2.6481526 -3.5957403 -1.1342659 -3.2830825 -1.1974938 -0.0626827 4.3727326 0.929885	Erythro-4-hydroxy-L-glutamate(1-) is a dicarboxylic acid monoanion obtained by deprotonation of the carboxy groups and protonation of the amino group of erythro-4-hydroxy-L-glutamic acid. It has a role as a human metabolite. It is a dicarboxylic acid monoanion and a L-alpha-amino acid anion. It derives from a L-glutamate(1-). It is a conjugate base of an erythro-4-hydroxy-L-glutamic acid.
70686443	-2.430187 6.0966806 -0.5882995 -0.8362803 0.25036722 -18.474018 -8.411322 0.36883557 7.2422996 4.579783 6.550845 -10.534698 -6.2563095 16.162302 8.507392 1.951702 7.869221 -2.7013354 -23.634377 12.446169 -4.894739 -13.461469 -12.520471 -7.701015 -7.736026 1.9517889 -3.8797174 15.134996 3.086053 -3.0934815 9.5028515 -4.706723 8.937594 8.569728 11.836699 0.57117355 -2.506151 8.987287 -3.2625115 -7.9205313 -13.1356125 5.686642 1.0545342 -1.6925409 4.5880165 -9.632199 9.442192 -4.0697403 -0.95505816 17.164473 9.989418 -7.8060694 11.866749 3.1825988 8.416787 3.5606127 -10.301414 4.4169965 -5.82672 -0.5003099 1.7828252 -8.53075 -6.515307 9.924774 -1.4268569 -5.139684 6.9654393 4.6224837 1.2900198 -4.9356713 -0.28555 0.36661506 -0.90728456 3.5691888 2.1197836 -6.5155516 -17.788996 20.234213 8.980703 2.6287613 -3.4468548 -6.892112 0.71934575 1.1411254 2.2674282 -5.8814254 5.8963647 -6.156657 18.111351 -8.010368 -1.4891155 -6.5485296 -2.7118285 -1.6035812 -6.311036 -0.66289943 4.059323 1.7055273 -2.6862357 -3.5941834 5.9497094 -11.37025 -16.119465 -5.0476317 15.184506 7.4326496 -1.7971137 -5.798172 4.513308 4.7057076 -7.0020785 2.8415654 2.136674 -1.2306435 20.864216 -11.302338 -5.5630593 2.2963424 11.977475 9.5407505 8.923709 3.7604651 -9.328908 -2.603497 13.493418 -23.054234 14.742131 13.66571 -12.169168 6.8897934 -1.7985327 3.7269804 -14.235161 7.904657 21.862034 11.161597 6.628248 -5.044374 9.792497 14.758705 -3.9646873 0.16605504 3.714592 7.2380257 15.173183 -9.570977 -3.6664045 7.762795 -16.243502 0.5254376 8.374162 -0.9432775 -15.0892515 2.637 -1.1308525 5.7065606 16.79664 2.0080767 9.243587 -10.219183 -14.747825 -0.5678171 -4.8591843 -5.753741 7.948426 -3.1178617 23.835224 8.311173 -6.972991 -7.3484907 2.8483803 7.928662 11.519055 -5.188379 -2.2963843 -0.41331244 8.613968 9.8744 -5.703371 6.297602 -7.1144404 2.724036 -17.444506 -4.2892704 5.591748 -1.0203096 2.1072884 -5.7124977 3.3757188 1.0499135 8.288502 -2.142607 1.6608895 6.828977 -5.19971 2.7053635 6.9302464 -1.2668521 1.3965343 0.9518189 4.772268 -4.639375 5.604204 12.759106 7.4296083 -0.56091964 -3.5979784 -2.313809 1.467419 6.57601 0.94298804 -1.022293 -3.174923 -8.706614 1.3409628 9.74602 3.5157444 0.72876227 -3.7930903 -6.059354 6.822295 -12.48423 -9.081722 1.0649922 -4.835871 -10.233697 -0.401554 -1.9440714 3.6535523 -2.5694954 4.8504725 5.6071424 8.504022 2.5828958 -2.0248857 1.7149682 0.779953 6.0092926 -10.636372 -6.043727 -1.9864254 -12.872157 -10.308835 2.1304545 6.839688 -1.6700003 5.306294 -1.4501064 -7.835589 -3.4927275 5.9104033 10.402937 2.3820984 6.582696 -2.3012972 5.625039 5.4730744 -15.384982 -6.2489734 -4.394253 -7.385818 -7.9456673 -1.3223933 3.4380484 -10.219069 -4.449031 -2.2207503 2.2809556 4.8196783 6.4347343 1.4346786 -6.060628 1.0102986 8.118339 21.63339 2.1923265 3.9741454 1.4017954 0.3448586 3.5792418 -13.0476675 -7.865716 -5.12395 10.829663 9.799067 -12.009823 -5.2176743 -6.9908276 15.558812 2.9697287 0.87492347 -2.2848191 19.054842 -3.9108703 7.225501 -14.941292 -0.045994878 -8.469257 4.272798 8.833052	Sesaminol 2-O-beta-D-glucoside is a beta-D-glucoside that is sesaminol in which the hydroxy group at position 5 is substituted by a beta-D-glucopyranoside group. A metabolite found in sesame seeds. It has a role as a plant metabolite. It is a beta-D-glucoside, a furofuran and a member of benzodioxoles. It derives from a sesaminol.
10722982	1.8244116 5.4792743 -5.3181477 -4.726314 -10.280396 -7.6584706 -7.0398817 3.4268038 3.3777978 8.618652 12.740326 -10.510416 2.1920753 20.355606 8.106055 -4.9698358 21.147163 -0.7482974 -24.31602 2.9919732 -1.755974 -18.647427 -4.743254 -5.775226 -7.840632 -3.1774688 1.7034587 23.415443 -4.0732417 -11.002076 0.42976037 -2.3882957 3.5803823 12.934679 12.243613 5.820164 2.1720767 8.047557 -2.1084583 -4.1993184 -0.6488043 4.1760764 7.800015 -16.720474 -1.3834157 -7.452521 6.4855504 -4.7507815 2.2099733 9.7738 12.019246 -6.9680963 12.395486 9.01099 3.3660035 12.265844 -10.837792 -0.41763097 -3.7921317 -4.3716283 7.676422 -7.170311 -6.111001 17.47633 -5.7946534 -3.4279149 9.700796 8.238041 3.9168706 2.349876 -0.75491685 1.2693404 -12.415028 1.1425204 1.2721332 -5.092236 -12.715004 16.019669 14.306742 13.392687 -2.7799006 -2.7096252 1.1356523 9.471472 1.7661103 -5.609964 1.3862604 -8.027339 15.722523 -5.156867 -1.3234426 -2.2277422 0.65310955 1.6954565 -0.7180674 6.6581354 6.6861215 6.5398974 -5.8013763 -3.7952263 3.5065475 -16.162834 -12.960603 -1.941921 8.06444 8.190713 -3.0727715 -9.984747 1.2575312 6.89572 -8.54387 0.5593368 -6.302013 -6.9031467 8.04057 -6.439269 0.009439975 -2.4172072 8.486934 15.923063 6.314911 0.9448729 -2.2991307 -3.086928 12.772326 -19.164112 15.708086 4.78508 -7.1878633 12.352687 4.838236 -1.8107637 -18.087011 7.20398 19.711575 7.8413134 0.03616798 1.9798661 14.68557 17.839375 -9.812581 -4.22932 -4.703092 7.2159734 13.263043 -17.856955 -10.235945 5.283084 -16.324862 -1.7253954 1.1300141 -5.60786 -26.220617 9.454318 3.657843 -2.557634 8.34222 8.26731 8.248057 -11.610529 -8.60279 6.30525 -4.1065726 -8.123167 -0.51536334 -0.17979099 19.688747 14.418985 -14.468208 -9.671931 2.5990088 12.830482 5.386427 -1.8062421 -4.373678 -7.40598 7.8742867 9.468845 -3.1396303 5.4947176 2.3953547 -0.74098605 -13.974255 -4.8720145 5.9449725 -3.7013547 -18.742989 8.199007 3.6501932 2.2743242 8.5384865 4.4035373 1.734885 -3.1088853 3.3808913 -0.5961113 12.184198 -6.4296093 2.9187624 4.4602947 1.6117502 -6.921027 4.544444 11.939586 -2.7090409 0.8065612 5.389138 -7.7465467 9.471891 3.7321508 -0.855463 10.541324 -2.2618961 -9.77933 6.967622 1.9774573 0.5034695 4.215577 3.8218272 1.0789534 5.746818 -10.586471 -9.125791 2.4407318 -11.561365 -5.757084 4.1229343 -1.8940455 7.257655 0.14903498 8.134638 13.0149 6.612329 -6.8712196 -0.48651662 0.91251814 1.9829373 -2.5737386 -5.539815 -13.838323 -2.2163057 -1.8139133 -8.984601 -1.288454 -3.1344073 -4.3347197 3.2266738 2.0091362 -8.485991 -4.8721237 3.896447 10.105385 1.4619105 1.0543296 -2.282246 3.3446333 7.5494566 -8.072744 1.7682421 -5.7947373 -5.8453803 -6.7161803 -10.121852 0.33180177 -10.72138 -0.26030743 4.8591704 2.1360705 5.0119324 0.47846973 4.396081 -8.155908 0.89342666 18.635933 13.362864 -4.0074625 3.0500314 14.1472645 0.32236886 -4.935007 -25.836218 -5.198525 -10.188343 10.344864 6.419469 -9.635781 -8.446445 0.42671323 17.575867 7.225336 7.755826 0.36988795 21.979036 0.49990684 -3.3302426 -16.23039 6.793668 1.5151442 5.1812854 11.368254	Gaudichaudiic acid H is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a cyclic ketone, an organic heteroheptacyclic compound and an oxo monocarboxylic acid.
223	0.14505577 0.117786005 0.04682543 0.14420556 -0.1862466 -0.13573153 0.14906038 0.14298949 0.10362348 0.3011435 0.37733114 -0.33138663 0.11752238 -0.08265141 0.12931003 -0.21908325 -0.15077911 -0.019431306 -0.17828947 0.07412978 -0.32252586 -0.23146497 0.005384564 0.15888001 -0.08080109 0.053192366 -0.093895465 -0.11944722 -0.21023516 -0.12194891 -0.20947957 -0.14893661 0.011638021 -0.0147513235 0.003940475 0.22873493 -0.16214027 -0.028273167 -0.07021272 0.47920054 -0.16287042 -0.13653186 -0.23462488 0.011836844 0.07340158 0.47207966 0.344945 -0.18802875 -0.529282 -0.20888492 0.3963124 0.039634466 0.2662057 0.18910877 0.29422313 0.093915865 -0.01808969 -0.064670004 -0.19473694 0.0567792 0.4784697 -0.29700112 -0.07335544 -0.30922014 -0.093491636 0.035381287 0.18045485 0.44475847 -0.25942016 -0.08578117 0.17856403 -0.17881155 -0.3519072 -0.07469493 -0.03628755 -0.2753996 -0.05966178 -0.23241502 0.29056427 0.18475236 0.1380603 -0.15532531 -0.30027002 -0.005247098 -0.08339016 -0.12813506 0.03251408 0.3776371 0.085668474 0.23947608 0.03390052 0.054086495 0.03684828 0.14130844 -0.23393334 0.261735 0.4520724 -0.041597612 -0.10640927 -0.024164308 0.03635219 0.0172436 -0.30327392 0.12635173 -0.11762041 -0.31356397 0.021720843 0.09682798 0.13219745 0.021087904 -0.29870236 0.07493017 0.07888879 0.16178298 -0.086261876 0.4249595 -0.14427313 -0.48946366 -0.027593423 0.07911401 0.43743986 -0.28730607 -0.24165232 -0.32286063 -0.029108211 0.011271418 0.2079066 0.045206804 0.046445217 0.25303447 0.18376696 -0.04871308 0.09954901 -0.13499868 0.036559563 -0.009828841 0.40409273 0.0170859 0.2450788 0.12564932 -0.16389841 -0.03074019 -0.082948685 0.011637219 0.29353493 -0.04004857 -0.016377991 0.15086403 0.3755969 -0.075401984 0.07786234 -0.14829102 -0.4057055 -0.26177385 0.154676 0.18619928 0.34504977 -0.02212459 0.001525272 0.26045614 0.005762244 0.07543519 -0.2924037 0.18902197 0.19135399 -0.20225337 0.17362393 0.11823816 -0.29817724 -0.06969265 0.23801492 0.112235166 -0.043116815 0.13425209 0.11408311 0.14523913 0.28697553 0.27937964 0.24554822 0.0119538745 0.019342612 0.11851001 -0.11811254 -0.36370414 -0.12318701 -0.11061641 -0.2521401 0.24020517 0.2682148 -0.026676724 0.05455365 0.5480504 0.15547156 0.15278439 -0.21550158 0.15924679 0.21526492 -0.12367723 -0.13254866 0.015948342 -0.39180583 -0.35728002 0.35321397 0.41504565 -0.06640639 0.032651138 0.1735357 -0.04805225 0.2901495 0.24602166 -0.12920448 0.12512432 -0.03158646 0.19169201 -0.026549667 -0.23567049 -0.1821645 0.057614915 0.20082515 -0.115499996 -0.068718724 -0.08633407 -0.10609453 0.14453734 -0.047801066 -0.28297836 0.032851335 -0.098778345 0.23406649 -0.14240341 0.2690999 0.37681818 0.03511185 0.105005205 0.07225252 -0.11653666 0.13726354 -0.12594402 0.24644287 -0.05131747 -0.053141974 -0.12072285 -0.06083617 0.12354992 0.06174192 0.041428942 0.25137806 0.1696872 -0.024882475 0.06343651 -0.0054597063 0.19227327 0.0099728955 0.06586342 -0.1049036 -0.0278903 -0.07474343 -0.049022775 0.1624148 0.1767532 0.23326099 -0.076406 0.05332783 0.0063740504 0.06436682 -0.11707676 0.20710516 0.13272297 0.21883547 0.04855153 0.37719443 0.18329969 0.19387986 0.20895387 0.06239607 0.05203177 0.35513082 -0.1812929 0.10271976 -0.038193215 0.24933623 -0.11345084 -0.3010966 -0.0851729 0.49907637 -0.19920437 -0.075538665 0.036350545 0.001850351 0.18669337 0.40887427 -0.07904659 -0.058287065 -0.2570877 0.0905518 0.0009978446 -0.2636064 0.14298904 0.39661688 -0.23274653	Ammonium is an onium cation obtained by protonation of ammonia. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a cofactor. It is a nitrogen hydride, an onium cation and a monovalent inorganic cation. It is a conjugate acid of an ammonia.
5281097	1.1383345 5.7595634 -1.1827942 -2.5861115 -1.5609734 -7.436446 -4.840396 2.7095494 -4.2993145 3.9174588 5.08891 -4.752673 3.1618354 1.2779813 2.6416118 -3.2622743 3.71695 0.29624623 -8.915127 3.9855044 -2.26124 -3.7491858 -0.6385266 -6.6513367 -2.1792862 -0.12551412 2.0475135 6.304865 -2.3975887 -6.575389 -2.9689717 -1.0723565 1.719852 4.1588697 3.9215374 5.0586467 2.0256941 2.1928332 2.562088 3.528419 -2.4737663 1.9329599 1.547049 -1.7580041 -3.6216996 1.6288716 2.5999756 -1.7574942 -2.586161 0.038258314 5.9040976 1.5035175 0.86458737 2.8962605 -0.68715763 0.04789202 -2.381738 -2.059727 -1.2188741 -1.9246637 1.5875897 -1.063354 -0.18552452 2.4966516 -3.5267687 3.4422457 1.3268099 2.1372464 0.76901346 0.16276626 3.8407416 3.305711 -5.384416 -0.84140664 -2.7403686 -1.6697729 -5.5131407 3.5564225 4.069008 6.277066 -0.720268 -3.2978954 0.26227278 3.9463568 -0.008708172 -2.7026377 -3.1533685 -1.0338515 3.696452 -0.5030665 -0.1898619 -3.001921 1.6418743 2.9824035 -0.74212444 0.3105504 0.99407804 -3.2176044 -6.0445733 -0.78928226 0.8888444 -2.3543577 -4.3037324 -2.2706306 1.2735671 0.8418033 -0.94064987 -1.882166 1.5894182 1.1833303 -0.5747026 -1.767345 -5.4215903 -3.2375202 3.0254726 -1.6799793 1.1340885 3.9843624 1.7844561 5.458599 1.9682602 -2.5441003 -0.70611614 -1.430189 3.8663707 -4.692418 5.2416615 5.1139207 -1.8251277 1.6278296 3.6952276 -0.16633828 -6.4684086 3.1008308 5.13833 0.788769 -1.8879976 -3.4362679 5.5246286 3.9111187 0.27264303 0.18896669 0.14711149 3.4903724 7.858773 -7.907236 -3.3728101 3.201572 -2.7941706 0.31069875 3.4080548 -3.364981 -7.1647897 1.552065 1.0647271 -0.003060028 3.2481341 1.6355559 3.5051422 -4.575419 -4.020668 1.2017914 -0.45590487 -1.6751841 3.2680485 -3.2539945 8.653072 5.7494 -3.5666983 -1.8262837 -1.1809379 1.656429 4.197889 1.2556623 1.8431052 -0.4618571 5.773875 1.6590285 -2.5054526 -1.5102252 5.66464 -2.5890064 -6.302139 -1.9973933 2.8767436 1.4581219 -7.2911253 0.927523 -0.5422855 0.283534 6.1273327 1.7141025 2.0984895 -2.3914444 -2.0127244 1.6502309 5.7720046 -0.39590842 1.570159 -0.54122096 -1.180905 -3.595131 0.5850067 2.715306 -0.89785063 -1.2188172 3.421629 -3.555893 5.9443583 1.4492315 -0.52017903 5.990339 2.9976335 0.15674755 6.456702 -0.47182217 -2.3901892 -0.82087404 2.4303153 -1.5603511 1.1627192 -0.97597057 -5.6718874 0.9054406 -6.8561664 1.9296067 0.81897306 0.43190524 0.2578066 0.26058295 2.0848248 6.921468 -0.48620906 -1.2344542 -0.8618091 -0.39567477 -0.5951954 -2.1802335 -1.8357459 -3.1288877 -0.9280908 -2.063419 -2.5154428 0.59285605 -1.3552248 -2.4660525 0.29895735 0.15837134 -3.9434667 2.1351128 3.7867236 3.4148262 0.9658877 0.62733316 -1.7217599 -0.32958075 4.077941 -2.5486987 0.0548023 -5.026759 -0.15560588 -4.2413683 -3.8549445 0.08163571 -3.3801968 0.19187486 3.3499568 1.178504 1.699935 0.61836386 -0.5375178 0.60613143 2.5334585 5.2580867 2.8468072 -0.8610019 0.73205876 2.9051678 -0.518488 -0.8579258 -5.2169304 -0.0288276 -0.7216698 2.0699015 1.0792737 -1.2865613 2.7137544 0.3020051 1.9908261 0.5751135 4.3313513 -0.54780453 2.156867 -1.4428273 0.23270108 -2.3999214 1.1148524 1.0539076 2.5727425 2.984282	(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid is a 6-oxo monocarboxylic acid that is (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid in whith one of the ortho positions of the phenyl ring is substituted by an amino group. It is a 6-oxo monocarboxylic acid, an amino monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate.
16109790	3.5372858 13.521661 -2.629802 -7.981306 -4.926038 -17.920824 -12.773929 5.507821 0.14619547 9.442198 11.159722 -3.5780714 0.45173043 8.947021 6.7846866 -3.9397404 13.330771 0.23730576 -21.332766 7.992693 -4.6408224 -11.698978 -5.687219 -5.6978545 -6.6267796 -5.217243 -0.8030261 17.959606 -1.177889 -14.135619 -1.7557766 -4.1614733 -0.34885707 6.520693 8.933339 2.9208436 4.547303 10.142231 -1.1097167 -1.201851 -9.096766 12.491006 9.956618 -10.950361 -6.181388 -9.510319 5.9169664 -1.2129565 -3.062905 9.712173 16.678282 -6.4833775 8.517325 2.5127792 4.220784 0.35773596 -9.509536 -3.3062944 -10.160096 2.8496478 7.813786 -3.7262137 -1.989957 15.016676 -7.167759 5.1103177 2.559658 0.7008859 4.4711523 1.0992434 -6.7640805 8.281371 -12.721935 5.731925 -0.18266809 -2.6900733 -15.907419 14.050493 5.880518 15.656013 -3.3015826 -5.3075223 1.8605171 6.7973266 -5.7586865 -9.564429 6.292954 -6.496742 18.610529 -3.35644 0.81415534 -7.3938885 -2.2508838 6.6293697 -1.8362969 2.3258843 3.877287 0.4534563 -10.311377 -7.8548975 -2.2456033 -9.896982 -11.620849 -5.7041845 8.333859 5.4542217 -2.2035844 -20.200209 -1.5716672 8.507332 -4.701459 -4.5698557 -3.7152438 -3.3011854 16.515274 -8.594846 5.918209 5.7867393 4.8648787 10.486108 1.852886 -1.5980942 -7.4103756 -3.625527 15.755943 -20.959467 15.283405 9.730729 0.28596517 8.823605 9.174321 4.2644787 -18.093113 12.7461405 16.176037 8.09748 -3.3752673 -6.8677664 7.2060223 15.395967 -4.4408374 0.12247414 -3.5087461 2.9900239 18.315256 -15.54918 -6.0595055 7.784012 -13.429351 2.2698975 11.875401 -5.0614862 -20.11812 4.701537 2.5874958 0.63035893 10.301156 4.53954 12.647482 -14.695834 -12.725082 -0.9007738 -7.2146897 -6.2442484 -1.0000322 -3.2123456 27.78888 12.099193 -19.607397 -4.9659195 5.6066303 6.516767 7.335146 6.0176654 0.37459838 -8.173644 9.039887 9.844086 -10.908698 -2.9641798 7.8870044 1.5599726 -16.438997 -0.28305173 4.509358 1.3589978 -15.360983 5.3529778 -1.8645062 1.9909918 14.197622 1.2352109 0.019067783 -4.725695 -1.2383555 -4.8403172 14.66406 2.1936173 -0.671656 4.913835 -2.02083 -11.783518 3.9768813 13.601938 4.8492036 3.9150357 10.058604 0.5008011 11.402432 11.3943405 -0.6252066 5.0448837 -2.1561902 -7.404701 4.966765 5.034475 -4.6298966 0.98015 4.744796 -1.6552691 5.9092975 -10.818401 -11.58345 0.1222205 -11.122159 -2.9869888 1.8991055 3.0171928 5.940873 1.8469901 8.326709 13.185755 3.3706279 -1.9932699 -4.062967 4.0167403 1.0332198 -0.288114 -6.209867 -7.49529 -3.0472498 -0.9263641 -8.22334 3.4679716 -5.108793 -8.453444 2.703445 1.6635832 -10.127205 -1.9334863 5.1960683 8.982602 -0.13527869 -4.7178407 -3.8530617 6.7570076 3.1916826 -8.390724 2.8691227 -3.8935194 -7.0935116 -1.5920842 -8.046039 -0.32739222 -9.138868 -6.4167953 -6.683187 1.2144663 4.309019 1.8029416 3.0020447 -6.5675693 3.7173305 15.246261 18.226116 -4.89269 0.3740364 3.7264187 -2.8915346 -0.15067193 -14.723519 -12.536985 -6.3279634 11.646973 2.3760076 -7.696457 2.734604 -5.938392 9.781667 1.1663032 7.0526886 0.08217229 20.198689 -0.69777346 0.23697408 -16.307764 3.7286577 -3.1163263 4.315432 13.047571	2alpha-acetoxy-1alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran is a dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 2, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 1. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity It has a role as a metabolite and an antitubercular agent. It is an acetate ester, a secondary alcohol, a benzoate ester, a bridged compound, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound.
57339294	6.933369 11.112517 5.199327 -12.64496 2.5618377 -10.683261 -6.1711035 11.448823 -8.197413 7.5006957 13.28587 -12.984398 2.9471974 -5.348342 -3.0254886 -8.780559 -0.7347659 11.286718 -17.269554 -0.6362989 -10.235448 -6.1688614 -0.34066093 -21.338427 -6.8634048 12.065381 0.22507744 15.846759 -11.646206 -10.806819 0.64653856 -9.345892 -3.0637538 10.015926 14.5776615 10.403152 -7.290135 24.382614 -3.3932104 11.809863 -5.6449404 -14.472575 -2.2720034 -7.190963 -18.324432 1.3004087 -2.5798993 5.619327 -3.0748458 9.386403 16.117147 6.138893 11.627146 10.284058 10.169235 -13.545368 2.188028 -3.646353 -2.046521 -6.2237563 -2.159181 -19.076038 1.5191364 22.388638 10.650923 2.3378325 0.5848336 -3.2457361 9.83384 -4.3021874 0.012846951 -1.367367 -10.5755 10.205197 -4.468851 1.3958946 -5.512384 11.305298 3.7148972 3.5523007 -11.286648 -4.174292 -0.013777517 11.038074 3.171799 -0.19740605 8.077064 7.735042 22.101568 -11.540745 4.3342195 10.645341 11.21399 -3.0201585 -1.3884058 -1.3067454 7.203314 -1.4754437 11.56848 11.897533 11.055833 8.45646 -9.557495 -1.9535029 -18.344124 7.392794 3.5219958 -0.6639389 7.478227 17.35406 -9.110146 7.370753 -15.23035 -2.5117311 3.7574382 1.8684154 -4.930063 5.0930142 12.112414 15.044678 22.893137 4.7248983 -13.119599 -1.2818778 8.874415 -28.53985 15.267204 21.589275 3.0784404 14.206946 20.472752 -11.824525 -8.4429655 9.0627365 14.787434 -3.7416582 9.739275 5.343753 24.41711 1.8238298 -10.85692 1.3213184 -0.8045552 8.718868 20.646864 -28.23344 -7.153617 21.389658 -15.388521 2.626953 6.249702 1.2354424 -14.414524 2.8216352 -8.190373 7.386275 11.228949 20.398672 27.711693 -2.5571837 -19.684729 5.4445786 -11.310774 -13.57587 13.872699 -0.28740516 11.662903 16.730497 -12.206444 13.380068 9.85605 16.705132 -2.1881762 1.7647573 -4.9961114 -2.1595042 25.677046 9.359461 -17.640627 -21.763865 1.8534272 3.4570544 -9.019388 1.8140794 11.659773 7.5012703 -3.162375 1.5674711 9.787397 15.044608 3.4964173 25.356121 -3.151777 -1.0783 -2.2016726 1.5884594 4.7714524 11.804311 6.4716854 3.158432 -14.914865 -2.1684973 7.6768737 8.26015 4.41102 -11.061287 2.0617893 1.2758732 2.40966 4.145576 -9.064184 -1.9787582 8.868129 -16.331993 -0.3533228 -2.3788028 -10.184198 -3.401201 19.325344 -4.848759 -7.310194 10.758958 -11.104805 9.732213 -32.395344 3.0089312 -8.979014 0.6222239 -11.950861 11.2662115 2.0028856 5.9501743 -9.370713 -9.861495 2.7694724 1.2711321 23.091347 -1.949665 -8.369232 -0.033683248 -0.7070689 -4.102096 5.982619 -6.1522436 7.1260734 5.753575 3.6912515 -2.8098664 -5.4278274 14.41128 11.292014 -2.3701205 -2.066013 1.2628698 3.6160347 -4.7041287 11.218715 -14.593961 -11.457697 -7.5339 4.6928926 -9.877906 -0.08655843 -8.49501 11.909587 -1.0996232 0.105578676 -10.765025 13.660458 -7.0335217 -8.988567 -5.23186 5.2938414 3.079833 3.7997494 22.266548 -6.4295735 -11.019183 13.148441 -6.0867205 -7.213945 -2.4240618 -8.087367 -4.209619 15.823321 7.237841 4.261353 -5.9237404 10.882187 9.517262 16.50082 5.22176 11.369157 -1.8696004 8.4422655 -11.759164 7.6361446 0.7091437 7.3969326 10.436359	1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate(2-) is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate.
14445623	-0.6465206 0.66875875 -0.5996078 -0.7585662 0.71447957 -1.1387571 -1.943896 0.8415998 -0.8877484 1.0894057 0.25914544 -1.5850766 0.9514593 -1.0470712 -1.1948365 -2.083072 1.9129195 0.7026887 -4.241245 1.9574956 0.32529202 -0.8006784 -1.7995731 -3.4344409 -0.723862 1.4100282 1.2111125 1.780258 -1.5998459 -3.1238043 -0.0021811537 -0.7612578 0.46462536 2.6738944 1.5300366 0.9056974 0.045481816 3.2783391 0.7064528 1.0875862 -1.5270172 -0.57397854 -0.65537816 -0.17718118 -3.4428773 -0.20044672 0.71882975 0.06230305 -0.8390487 0.8566947 2.0842266 1.463201 0.79709005 2.618908 -0.74226904 -0.82934 1.4417399 0.25316393 -0.25705662 -2.2048872 -0.29224718 -1.448328 1.6842701 2.2564664 -0.35447365 0.6030491 1.214233 0.077648744 -0.18804857 1.3553259 1.6346772 1.8366898 -2.1943967 0.2745966 -2.46435 0.07829872 -1.3197061 -0.26200145 1.211597 2.311623 -1.1574303 -1.6684923 -1.7041174 3.9892423 -0.49505657 -1.8516105 -0.28535253 0.86169934 2.4127247 0.20547032 -1.0340267 -1.1093156 -0.14316219 1.3084465 0.611843 0.044776343 0.61750066 -1.6105043 -0.5419595 1.5154209 2.0946767 0.8486588 -1.6914033 -0.73139787 -1.4687703 0.71964115 -0.12469244 0.38107195 -0.34682897 2.1297789 -1.0104902 -0.26638502 -1.4840854 -1.5256262 0.9358183 -0.89509493 0.43843296 1.591937 -0.44378683 2.6475542 1.4668313 -1.187744 -0.7911155 -0.18974087 0.82410747 -1.7528574 2.7835104 1.4920684 -0.3726571 1.8186959 1.9487321 -1.1636896 -1.0396854 0.98360646 2.505517 -1.0156325 -0.5585597 -0.3019309 4.228241 1.1827145 -0.7693819 -0.27515477 2.5970962 1.5848732 2.4345798 -3.505214 -2.826701 2.7263331 -3.0924747 0.31933412 0.9508027 -0.8343363 -0.8010611 0.981777 0.30770907 0.7793103 1.8382119 2.3663075 1.4646072 0.35824072 -2.6329622 0.003119439 -0.82583493 -0.6297497 1.215276 -2.3028357 3.290056 1.6514993 -0.50540227 -0.60087705 -1.5202281 0.511177 2.5826 -1.4417533 0.69554645 -0.9793717 3.8990266 1.433348 -3.7626994 -2.7599263 1.8339863 -0.8673816 -0.40481013 0.16691536 2.272148 1.6010453 -1.3021032 -0.35250223 1.5138912 1.6175362 3.793913 1.3927768 -1.0600191 -0.95728207 -1.3303733 0.57958144 1.1012423 1.7612386 2.6741276 -1.2369512 -1.0059849 -0.59175926 0.94035524 1.0935278 -0.5935738 -1.4363594 0.12062144 0.75783044 1.1432472 0.2359958 -0.07223503 2.3342934 0.41701025 -1.5130074 2.7952716 0.7128505 -2.827858 0.41378054 2.0190809 0.40219072 0.5386264 1.3539578 -1.4971935 0.9027419 -2.147556 1.1538572 -0.845404 0.7981467 -1.3470217 1.930252 -1.3040181 1.2820537 -2.624868 -0.34395048 -0.1583718 0.983802 0.89998996 0.53282815 -1.067277 -0.21421751 1.8350922 -1.3072942 -0.4084165 0.0063031763 0.82667947 -1.3203328 0.9898857 -0.86221534 -1.8712718 1.4069862 2.4671314 0.93785405 1.220858 1.173821 -0.96147597 -0.6342497 2.6551604 -3.181366 0.42374748 -1.6940341 0.40536246 -2.1662858 -0.837438 -1.5702338 0.4213412 -0.35975048 2.5407844 1.0114179 2.0106778 -2.0193794 -0.24260509 0.43673977 1.9673291 3.8862028 3.0387342 0.111008376 -0.77534515 1.3561835 -0.8973814 -0.48790458 -2.5903542 -1.6522636 -1.6353868 -0.9750911 2.2106638 -0.04554886 -0.034477778 -0.35716626 1.7235318 -0.49576542 3.7903535 -0.3223831 2.9301655 -0.60917187 -0.04157459 -3.2546322 -0.20466715 0.88160324 3.3579617 2.2235641	N-(cyanomethyl)glycine is a nitrile that is the N-cyanomethyl derivative of glycine. It is a glycine derivative and an aliphatic nitrile. It is a conjugate acid of a N-(cyanomethyl)glycinate.
9898273	-7.6761827 7.625189 -0.18258941 -5.2729707 -3.4384227 -15.502821 -20.365992 -9.7168045 -0.527167 4.2877803 27.374348 -26.096485 1.1170487 41.725853 15.367445 1.9112163 15.53067 3.3767135 -29.941269 23.323399 -3.3675132 -4.8179493 1.7464743 -20.888046 -9.579691 1.830426 -8.533522 38.10077 -7.6650696 -2.7587824 12.705865 -8.625687 8.731819 16.75301 8.442855 7.989643 -4.71968 13.927566 2.9563541 -8.250788 -3.1365383 9.629552 -6.8940115 -21.702188 9.15921 -28.998512 16.191591 -21.60569 12.1993885 14.627001 16.33783 -14.361106 13.168056 12.101938 5.8046446 5.1917357 -8.060983 -3.5506759 -12.235054 -9.518216 -13.476994 -11.343613 -16.36099 27.862116 9.620233 -14.440612 3.3650682 -4.213493 9.262758 11.240431 2.6003757 0.30718833 -5.278334 6.793268 -3.770134 -7.899774 -28.260342 37.582996 21.45233 21.960224 -7.832389 -12.495743 -5.8633475 3.5876431 8.571435 -4.598671 -9.429894 -10.688433 47.2821 -12.679332 -10.09699 -5.1146946 7.0511684 0.9550071 6.1520295 7.5857472 10.72806 0.9008416 7.80199 0.5956267 7.9373612 -23.828651 -19.442146 -9.086098 -4.181183 16.597519 0.7055586 -32.40405 7.120517 18.477596 -12.345452 -1.6031008 -20.2382 -1.2201818 17.67739 -4.0910053 0.69641185 2.1858006 6.560735 8.494986 19.149595 3.1095316 -6.8607044 -0.83283186 24.022804 -39.74052 28.89595 13.291639 -15.461489 17.192732 12.865999 -3.348721 -26.752102 13.659799 27.866964 14.912276 4.897897 6.5358076 17.493565 19.109253 -22.276464 -0.8624091 -12.074386 5.00745 23.438026 -29.667414 -6.763419 7.7822213 -16.188469 11.674459 12.651227 -4.481632 -32.68307 7.560479 -8.344427 15.145859 18.871696 6.5373955 21.02175 -19.190592 -29.893923 3.4347053 -13.569296 -10.124587 24.005337 -11.703021 26.270405 26.42925 -13.371111 0.7607289 16.118614 12.420774 11.492793 1.0365334 5.1342874 -6.8670273 14.601477 19.596523 -20.849165 -3.388538 8.707009 7.1717854 -16.121647 -12.748901 17.280783 -8.248498 -15.633585 13.304179 3.1289372 12.959028 4.485635 3.3135223 9.905391 -2.8891382 -8.993292 -3.3030648 5.8463016 -5.8864803 6.019989 1.8489683 5.0777082 -8.4825945 13.952563 13.056172 5.1397033 -3.3303733 -8.033868 3.6884363 3.0554216 14.8792 -14.832226 4.262521 1.7182441 -11.602598 8.395839 6.2021904 -4.648319 9.774002 6.9252496 0.66753525 16.962763 -16.035353 -17.036377 4.9949737 -25.655704 -12.006945 18.810198 -4.5703473 -2.3151562 -6.8928533 14.428744 25.68974 -2.1789505 -16.584686 1.9838134 11.180406 4.040672 1.6795986 -8.60483 -1.301385 -0.36643997 -10.964481 -3.9141185 -5.61431 1.1302218 -1.9294063 14.244155 -0.09458718 -4.3964653 1.6788739 -4.9679904 13.574909 18.584192 -5.5936594 -7.6996136 -2.0586069 6.7782426 -21.325329 2.825319 -13.16725 -7.719689 -14.416372 -10.292609 4.942088 -9.706836 -1.6587414 -12.714988 1.2363795 2.5244155 9.163954 0.747786 -16.990307 10.105563 25.320164 27.863354 -6.116299 6.999307 4.341118 8.093846 -8.521514 -34.589386 -15.958595 -33.352184 14.2380495 22.305784 -9.194911 18.02072 -4.2523475 15.920889 -2.8268394 7.976779 3.7607884 29.012321 -8.425516 12.403942 -17.631815 -2.9135811 -5.511672 6.114854 25.34972	(1R,2S,1'R,2'S)-doxacurium is the (1R,2S,1'R,2'S)-diastereoisomer of doxacurium. It is a quaternary ammonium ion, a diester and a succinate ester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium.
9852746	7.6337094 12.797893 -3.3803554 -11.062903 0.078822196 -4.6537533 -14.299641 10.804556 -6.5800786 6.721169 10.931168 -16.610233 -1.8719287 15.264756 -2.0177033 -7.2903056 10.112991 5.114254 -15.952549 5.747601 -11.104876 -3.3372056 -7.641229 -17.276121 -4.743496 4.67102 1.9292917 17.856073 -8.194508 -6.285015 2.124111 -0.14853297 1.5612645 12.446375 8.991265 5.016268 0.6341666 15.855811 -4.2042303 1.0812204 -6.8453135 -6.3960557 6.5724707 -4.9701753 -10.386663 -1.0713174 6.4372044 -4.6971717 0.2819484 7.035385 11.327592 1.8376423 7.3737383 7.6350594 -0.46384227 -2.7408879 -1.0878619 -5.945461 -6.5237036 -3.244739 2.0684812 -11.66665 -1.992715 16.397133 2.3283021 1.5999537 -2.1990814 0.54237914 3.8599195 1.8076978 -1.4420347 -2.9275217 -6.247293 1.8284634 -2.7964604 -3.1746101 -1.5392392 18.834652 12.783886 9.627733 -7.9006906 -8.915263 2.6544843 9.593332 3.280082 -5.558978 5.9454355 1.9701229 23.195715 -13.095172 -1.8888999 -0.586004 2.3537898 -2.2075176 -3.391935 5.024241 -0.88253826 -1.1509503 -0.8570238 9.55787 3.1943038 -7.322532 -14.830544 -2.1331592 -2.6519496 8.748932 1.6531321 -2.9867003 -0.440713 11.291515 -7.7748756 5.5458426 -5.814693 -4.0417833 12.255407 -10.344503 -0.12578426 4.2498174 10.314466 17.440111 11.700093 1.8542099 -14.559324 -1.382435 10.442816 -19.633715 16.920727 12.572295 1.4420758 11.151902 16.485683 -4.44455 -18.828457 8.910215 21.190207 1.6757982 7.417296 1.6109227 14.983605 9.310609 -9.7591 -0.22429582 -0.10566783 10.385339 14.916713 -15.654212 -10.309021 17.071085 -14.761501 3.8003933 8.244494 -2.5006058 -16.011957 3.4364417 -7.8015375 -0.39659768 11.182214 13.144533 14.621539 -8.339149 -12.419845 -0.23109427 -16.034544 -10.638699 5.422891 -7.883483 18.037514 10.992166 -4.5582337 3.7263532 0.20061685 2.8291764 8.719358 -2.3446097 -0.72341216 -2.4196858 11.380281 6.770735 -13.470357 -5.316226 8.750709 2.1578279 -7.601711 -0.12739436 12.148045 1.1910408 -4.077692 4.5983634 4.851866 9.134893 13.824852 9.974689 -1.9048023 -3.5463204 -5.4864097 -0.93268335 -0.5141331 2.403826 3.476174 4.4327564 0.9333676 -7.527803 2.9815784 6.8503194 2.5002842 1.5616235 2.517344 -2.3223124 6.1684713 8.430632 -3.0138373 5.0285373 7.165966 -2.7943935 7.703744 1.5714643 -3.8993006 -3.0951424 -0.6738172 -2.3390734 2.4171157 -8.725161 -12.461595 -1.8678505 -20.092285 -2.1990917 1.6848731 -7.2160683 -2.4180727 2.8226194 -1.3976705 4.970622 1.3099797 -7.663831 0.7208828 5.0366096 8.919205 4.4189973 1.3813622 -0.31942767 -0.28125098 -14.09807 -7.246505 -0.3921264 -1.0322777 -0.31697074 8.833032 3.02635 -9.48352 4.407994 11.686083 4.1337905 7.515775 1.7091079 -5.4909725 0.99112344 10.708504 -13.646318 -3.7793808 -14.494068 -1.160377 -6.9303493 -7.5865293 4.073533 -5.4965568 -0.7246846 -4.441961 -6.8508673 8.90137 5.044517 -2.661785 -3.8307593 2.2001033 10.171724 15.112717 0.48794985 -4.204718 -3.439892 1.5433396 -8.2890415 -15.768243 -7.9714065 -7.7250094 3.3494208 8.711762 -3.4716222 1.4164836 -4.159113 9.914709 2.8770278 7.3461795 0.4534135 18.345476 -2.8471558 5.1091366 -16.320833 6.744115 -0.23520441 1.86578 10.39904	3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate is a fatty acid ester obtained by the formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one. It is a member of 1,2-benzoxazoles, a heteroarylpiperidine, an organofluorine compound, a pyridopyrimidine and a fatty acid ester.
5104	0.12954481 4.250462 -0.41377446 -1.9302323 0.6104702 -6.7874823 -2.6341264 2.3461215 -1.2143519 3.3938196 7.6277323 -5.591629 1.3271891 2.744528 3.7034132 -1.5336959 0.08338229 -0.73820466 -6.5300465 3.5857337 -4.46915 -5.0274296 -1.1855353 -2.7656333 -1.6386073 0.09944746 -0.93189853 2.0489397 -2.2241418 -2.89345 -2.364197 -1.5751328 2.3980434 3.083156 0.4798922 3.8696022 -0.87283474 2.7875547 2.0180821 2.4884746 -2.6412585 -1.296545 -0.5726286 -0.8570526 0.11058388 2.2484632 6.3194795 -3.187392 -4.335184 1.4161149 6.124601 -0.1513907 2.1598966 3.9700809 1.3875204 1.1938431 -1.8573754 -0.31074968 -3.9591904 -0.2130045 2.0323522 -1.3865206 0.52070266 -0.96844876 -0.54801893 2.1162004 2.1212988 2.2993288 -2.3930457 2.4601576 2.0707815 -1.7844478 -1.0234722 1.5944909 -2.1824827 -4.322253 -1.5788962 1.2411561 6.479702 1.7285411 0.19797081 -5.1978416 -2.7053478 0.70549196 0.75956017 -3.1252759 -0.22881198 0.9452253 3.470052 2.1646912 -0.11204439 -2.872895 -1.384415 1.6610135 -0.5534219 1.8062277 4.4236465 -2.4048734 -3.4731774 0.9713284 0.57017785 -0.5774889 -4.064036 -0.8592995 0.66661316 -1.1446104 -0.23405425 -1.7731706 3.6485608 0.10703261 -6.6160283 -0.03523515 -0.10592504 0.09995969 2.5919042 -1.6226788 -1.8294101 -2.3420556 0.9950761 3.9769292 3.4206326 -0.91391045 -4.632588 -5.30091 5.070867 -1.8183835 2.8929143 3.584801 -1.6770215 1.5865045 -0.9967846 -1.2545772 -3.7091486 0.51468277 2.223384 2.0455205 1.3684442 -6.0038443 4.4895563 1.5944378 -0.0414603 -0.62784076 0.7801983 3.2448125 7.498673 -2.5616565 -1.4062775 4.549742 -2.2852647 -0.28632486 4.060431 -2.831723 -5.431653 -0.9641006 0.003084436 1.6545714 4.1188984 0.73558015 -1.2724776 -0.68955976 -1.1901209 0.50601935 -3.5058157 1.0177498 4.2759743 -2.1660025 6.971394 3.0483599 -4.4060783 -5.177103 1.8760381 1.7056171 4.2719207 -3.2777953 3.2661526 -0.85993 7.707238 2.4774723 -3.6638567 0.96854216 1.3938711 -0.4489727 -5.124164 -2.1346657 0.24696702 1.1244804 -4.6367264 2.0485272 0.7177137 -0.4703974 4.7051797 2.5992498 0.22628862 -1.2984713 -6.815361 0.6006764 3.5722022 -1.4400582 -0.8586478 -2.0947762 -2.6786523 -6.102841 3.7920175 3.3260477 -0.73416555 -1.3420304 0.9494522 -0.29474065 4.506438 4.369519 -2.6529384 5.521003 -0.3873586 2.482564 2.6933777 -1.0690476 -2.4950287 2.2551682 0.51749563 -1.7900981 1.2891445 -3.9856439 -2.5190337 -1.2821337 -2.3286703 -2.1123438 7.634835 -3.4061856 1.4456494 -3.2821574 0.8503698 6.732475 0.86010855 0.41016603 -0.2052682 0.40615678 -4.37606 1.0330061 1.7806205 -0.7740869 2.0113444 -3.6152074 -2.5201013 0.9884885 0.6848976 -1.7338727 4.0545397 -0.19723529 -3.5404093 3.2628005 -0.13427842 5.778515 4.179313 0.9551515 -3.9209886 -1.5536697 2.536367 -4.371951 1.6917372 -4.1283813 1.0261046 -2.8920064 -1.5619478 2.0962143 -3.1798353 -1.9301482 1.0836189 3.2891042 3.6229515 2.9195697 2.862669 1.0707217 2.4392722 7.2729235 6.9899063 -2.4626431 4.895349 2.9365044 2.6483912 -0.2628712 -4.3178163 -4.44133 -4.2733636 2.827554 6.097797 -2.9494057 1.452027 0.71935153 2.528146 1.1443532 5.8065963 0.6320207 2.930955 -2.7519453 3.2741475 -1.4010761 0.0018392969 -0.090029314 4.591513 0.7115679	Roxarsone is an organoarsonic acid where the organyl group is 4-hydroxy-3-nitrophenyl. It has a role as a coccidiostat, an antibacterial drug, an agrochemical and an animal growth promotant. It is an organoarsonic acid and a member of 2-nitrophenols. It derives from a phenylarsonic acid.
71464671	2.1134927 6.7311068 -1.5677576 -9.512795 -2.022308 -13.400484 -2.8140926 3.4226263 -4.5292544 2.0411108 4.183491 -9.739481 -1.2520628 -4.194464 -3.3625083 -4.611464 2.2840528 -1.1522843 -7.8318872 6.724676 -7.8953137 -5.0009723 -5.3786273 -7.674626 -3.9676428 1.2754091 5.6229362 7.195572 -4.818322 -7.653428 0.7491833 -2.6072693 -0.19654563 9.004842 5.195742 3.148914 -1.4466829 4.3267984 1.8450408 10.220128 -5.9672813 1.9518144 0.5393344 0.94867396 -11.147833 -0.20221828 -0.0069585443 1.7036744 -3.3242936 6.098088 6.2650924 3.5237849 -0.63595635 3.8694363 4.1063404 1.2525778 4.3841996 1.9771595 -1.9985749 -3.6774971 2.3547873 -5.229675 6.6447616 5.139022 -9.37029 5.3281813 5.830916 5.1327524 0.62319195 2.1343834 1.7404841 7.196002 -9.510852 -1.179821 -3.8230608 -2.7713268 -5.610601 0.8624292 2.5153928 10.012553 -10.543378 -7.7203126 -5.6363235 9.801542 8.257739 -7.96602 -1.014968 4.599556 7.304591 -0.4528731 -1.9386077 0.05718808 -4.164489 8.183379 -3.0796332 3.6719081 -0.36523294 -2.3760533 -6.0604 0.9678624 3.391362 -1.6014023 -6.8161893 -4.8037033 0.98844457 -4.232471 -5.8378034 -1.9787451 -3.7378228 7.9330196 -6.002354 -4.1367874 -5.1601243 3.6303601 4.6240935 -4.900658 3.3650985 6.632051 3.8360512 7.0105357 1.9 -1.3759621 -5.3041286 -1.0267024 4.310155 -7.913603 13.675537 11.354044 -0.89432496 3.0447657 10.735426 2.2055218 -9.869128 10.155005 8.328798 -2.6128483 -1.7925348 0.6274316 14.622476 1.2622234 -1.2505413 -4.8871217 2.436712 6.6462674 10.333524 -10.558197 -3.9927151 8.734347 -6.1805544 0.58491015 2.1111736 -0.45246816 -3.999783 1.3596398 -0.53727394 0.20661393 8.738388 5.060912 8.479443 -4.00328 -12.631133 -0.90154815 -5.8675914 -6.9989586 -1.052593 -10.999052 16.585955 4.980281 -5.8668137 -1.174078 -5.204426 4.878549 5.521266 2.2763906 -0.5370798 -3.0952215 10.724389 12.11933 -10.963338 -11.647841 6.9471264 -2.3214626 -6.998147 3.7868383 6.6579413 2.6406991 -3.8088827 1.1780039 4.66535 7.549127 12.460154 7.404968 5.4636908 -5.537438 -5.353608 1.8033646 5.752047 2.7685294 2.7675946 -1.16409 -4.6893477 -4.3232183 2.126248 7.1102886 -0.84494305 -0.4129957 7.995484 5.0744686 5.113061 8.270635 3.8130898 -0.7667289 -0.08856197 -0.5444927 5.427046 3.6660461 -7.448449 -3.8876717 3.2331603 2.1948164 3.129964 2.7765784 -6.180868 2.3346937 -9.357402 0.29391068 -4.494749 2.7131314 -8.728157 6.8482723 -0.21353272 1.4090822 -9.005934 -2.5100791 4.489925 5.8115253 6.0542827 -0.18478614 -1.5851135 -0.5843179 3.6762352 0.691707 -3.6568935 -0.2157869 -0.30332375 -6.284117 -0.464166 1.0659395 -6.8436766 0.94319177 11.7705 4.271805 -1.6641755 3.937929 -3.503408 4.462807 8.785888 -4.958032 3.8249295 -2.3985648 -0.23569106 -7.0794888 -1.4985021 0.1416425 0.9680146 0.6922208 3.3779292 4.559981 8.347819 -3.104051 -3.5570014 1.218322 3.9203115 6.4062443 8.399869 -3.6208727 -3.2255816 -2.215808 -6.455979 -3.131485 -7.5840406 0.32265145 0.36413288 1.2765114 5.3810034 -2.617047 0.74677587 0.42584795 3.25589 -4.7078424 12.285173 -4.462592 6.9837894 -4.8193326 -3.5579133 -10.519379 0.9254864 -1.1578786 5.652057 5.100785	Ala-Asn-Asp-Pro is a tetrapeptide composed of L-alanyl, L-asparagyl, L-aspartyl, and L-proline residues joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine, a L-aspartic acid and a L-proline.
5360460	1.7025206 6.2186465 -0.8644277 -0.8408289 0.4778822 -3.1596339 -5.1362715 1.1984082 -2.9168901 4.775441 7.244859 -4.9961123 4.4874163 3.0733218 1.8543868 -3.061645 3.4823601 0.05287485 -10.079006 6.357168 -1.7536939 1.3478703 -1.8940103 -4.7549486 -4.137869 -1.6220496 -2.1484003 5.793623 -3.2913868 -7.3286576 -1.8945862 -0.18774 -1.4065943 4.2384996 3.9292393 1.2009768 1.6824967 4.08668 2.5282464 -2.1666903 -2.6374643 3.0175138 -1.553521 -2.862755 -4.7278004 -2.7544467 5.189647 -3.410036 -2.5563583 0.31324327 8.624278 -0.3831729 1.5617702 3.1167014 1.2384753 -3.4387445 -2.5415528 -4.6283417 -4.557901 -1.008443 0.38552415 -3.631632 1.3148237 7.4277067 0.44982785 3.3011005 -0.985663 -2.2213287 0.88911825 3.2557511 -1.2362175 1.9560775 -5.616623 2.517843 -3.0012093 2.2034333 -5.55492 3.0459042 1.9335538 5.4699154 0.29630768 -1.166106 0.0488718 4.6840425 -4.551872 -1.7643327 4.1669836 -0.9473135 7.5494394 -1.0107144 -1.4218243 -2.9514306 0.89882714 1.9496304 0.74775404 0.70443034 4.422118 -3.3016675 0.5302392 0.9590499 0.82417643 1.9233754 -2.46419 -0.33267087 -1.5456176 1.3105919 4.5073934 -4.542421 -1.414072 7.043635 -2.243634 -2.337475 -5.833564 -2.1101303 2.1374185 0.573467 0.847392 1.7779418 1.2694918 2.2215595 2.7503047 -2.8217454 -3.5370166 -1.228487 6.5291333 -6.472725 6.4383364 4.461247 3.105712 5.4745097 5.6308885 -1.9752324 -6.4439173 5.8358593 3.982479 -0.43393803 -0.6625333 -1.7817345 2.573431 3.788042 -1.759362 1.898598 0.2645222 0.7303848 9.034943 -4.916113 -2.5215118 5.1371927 -5.7216034 3.1550353 4.713475 -2.5364246 -6.3530335 1.8990277 0.19008987 2.4635816 0.89513725 4.8582497 4.027431 -4.101404 -4.0983143 -2.0295806 -5.7593307 0.9036069 3.8750412 -3.4737854 10.537705 5.4282255 -5.1480474 -1.4457439 1.2082499 1.7003664 3.9223042 0.45856962 1.5074317 -3.349988 8.401082 0.9590184 -4.135106 -2.8337207 3.9516997 2.3779838 -0.60891974 -1.267584 3.2656784 2.229328 -5.013454 0.7836912 -0.26024094 -0.28544712 5.575756 1.3202077 -1.63119 -2.8472018 -1.7456079 -0.82399035 2.870724 0.2146375 0.95973396 0.04148689 -0.8068249 -5.514143 2.6359353 3.0661395 2.2390044 -0.12747818 0.67288554 -1.9867178 3.8614156 3.636271 -2.5735025 4.206099 2.724686 0.27086315 2.8744996 4.674196 -3.6555936 5.5514727 4.4462624 -0.25987464 1.0725892 -4.918371 -2.7406967 -1.7961768 -8.336363 2.7844915 0.9703955 -2.1023674 1.8091288 -0.37783927 3.4366426 7.321534 -0.22109377 -2.3723924 -2.0423949 2.1540809 -0.3775558 -0.7779947 -0.9581947 -1.2293421 2.756053 -3.9071977 2.1650403 -1.2236013 -2.0765564 -2.2469294 4.129421 -3.5497017 -3.6647954 3.5527797 -0.040145434 3.522653 6.6657844 -2.7598894 -1.155001 2.1465826 0.79710525 -5.2048683 -0.35896134 -3.3114893 -1.0717806 -0.028517112 -6.7043 -2.752324 0.5143501 -2.5538507 0.04062985 2.1506445 2.8759105 1.2589161 0.93245 -2.2232788 4.0983267 4.640129 8.50959 -3.292737 2.4109418 2.1928835 2.6529973 -1.3532766 -2.7242658 -7.749931 -8.577668 3.3218493 4.239172 -0.64755076 4.56424 -3.2306697 1.124384 -0.011668339 3.3872674 2.0032344 4.3119235 -2.7985709 3.9965222 -3.1171234 -1.7297552 3.7634091 1.6656934 4.2018476	Phoxim is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It derives from a (hydroxyimino)(phenyl)acetonitrile.
86289463	9.007802 15.467169 6.957167 -19.374405 5.696412 -13.176515 -8.327294 16.515423 -13.523195 11.6847925 18.557262 -18.901625 6.468095 -8.86759 -3.2643642 -12.993232 -0.034626678 16.722935 -25.793144 -0.38416103 -14.236786 -9.897338 -0.012547912 -33.95192 -9.392265 19.649069 2.5396328 24.977674 -17.460506 -16.981443 1.3109567 -13.961381 -4.395797 16.266327 21.71685 15.962142 -10.727677 37.47605 -5.519081 18.59144 -6.677471 -22.793215 -2.8790164 -9.461849 -27.921274 1.2739916 -4.570257 8.292947 -4.008905 14.963574 22.184084 10.194824 17.281048 15.10544 13.954317 -20.874006 3.3361197 -4.1649127 -0.554488 -10.101565 -3.5094178 -27.304806 3.1589136 33.08197 15.220839 2.2836657 0.8334297 -5.279625 13.374759 -6.370208 0.5187028 -2.8466432 -15.169993 15.741023 -6.057804 2.8913097 -6.6349826 16.580618 5.653017 5.0356455 -18.00475 -5.344492 0.3982637 18.231579 5.087432 -0.45612139 9.059965 9.920755 33.301346 -18.107254 6.4924283 17.023983 17.573278 -2.6900682 -1.2430214 -3.362956 8.264275 -2.5769548 16.15062 18.596788 15.267966 13.496325 -13.920823 -1.9619524 -25.066057 12.446689 5.2409678 -0.5263358 10.383805 27.001265 -14.377845 11.97955 -24.615915 -4.003558 4.0881276 1.5411696 -7.6422834 9.692842 16.097075 24.554087 33.259083 7.4298744 -16.165974 -1.4500788 13.543984 -43.7147 22.80567 31.18809 2.9955187 22.690672 31.708233 -19.048742 -12.061011 13.672937 21.111475 -7.2478986 12.064941 7.8728547 37.15716 3.13688 -15.9997835 2.0165946 0.12538382 13.624274 29.949863 -42.403206 -11.259184 31.594286 -24.722136 3.401592 8.346143 0.62147593 -19.852207 6.672623 -13.538867 9.938706 16.28935 29.943834 41.54364 -5.074238 -30.363413 6.899398 -17.03793 -19.708931 22.653444 0.1816247 16.114063 26.150213 -17.467144 19.674246 12.76045 24.043 -3.4342983 3.24926 -6.971853 -3.0590918 38.15242 13.975839 -29.76671 -32.853542 4.039 4.7832503 -12.76156 3.7833366 19.290377 12.939464 -5.2013483 1.8126773 13.39658 22.399332 5.7809954 36.83644 -5.745906 -2.3050826 -1.9957353 3.6494923 6.34585 17.696966 11.791139 4.905604 -20.426048 -3.2535415 10.635829 11.523792 5.211146 -18.104448 2.59333 0.75971204 2.1326556 4.6869726 -13.13111 -2.2637978 14.085577 -25.36331 1.0826912 -2.9765544 -16.706024 -5.7671585 26.481785 -7.9343224 -9.636536 18.765274 -16.462166 13.529013 -48.553555 6.2244067 -14.427432 1.2149795 -16.450264 17.429918 2.5226102 7.234539 -14.986926 -15.606586 3.8929532 2.69636 33.029636 -1.69573 -12.594672 -0.022775121 -1.0020745 -5.822244 9.282273 -8.800654 9.075798 8.514238 6.2158113 -6.164656 -9.69109 23.030924 18.06745 -2.8039393 -1.8141965 2.9625585 4.20226 -7.7184367 18.402044 -21.132576 -17.828474 -12.612583 6.8261976 -16.291264 -2.5626674 -12.6629305 17.826511 -1.0121721 2.5797899 -14.5225935 21.232021 -10.710538 -14.311395 -8.429445 7.2138085 5.087516 4.491469 31.786667 -10.753218 -14.195783 19.731169 -10.186107 -12.518567 -1.4138987 -11.046552 -6.114559 24.302202 11.875019 5.704401 -7.2154074 17.532146 14.0214615 23.85386 6.5000224 16.089464 -1.4754306 12.752034 -17.47085 12.781227 1.3793254 10.380417 14.684262	N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
139065	0.63549405 2.334931 1.0479028 -4.7562766 0.8321797 -3.2611063 -0.82068384 3.954463 -3.083248 2.4185808 2.2012956 -5.793088 -0.25821376 -1.9708246 -1.2083671 -3.116267 -0.59132755 2.8962693 -5.7250376 0.29643506 -3.4628756 -2.8710318 -0.71973205 -8.900543 -1.2868022 5.1890144 0.6444288 5.1367173 -3.7659101 -3.761015 0.15813655 -3.036102 0.37363434 4.275715 4.0486145 3.98611 -3.695904 9.704004 -1.4126468 5.19337 -2.4992404 -5.091363 0.0967924 -0.8903637 -6.8681664 0.4078414 -1.6325021 2.61092 -0.48002926 4.8681445 3.6682992 2.3143857 3.5607002 3.9820187 2.622841 -4.2468677 0.9712237 -0.75211483 0.94148546 -2.3249755 -1.231036 -6.760706 1.1699237 7.478746 2.9240088 -0.0624789 -0.3940136 -0.57643664 1.7689168 -1.5249513 0.43604267 -0.5225204 -2.5006561 3.6877964 -1.5079312 -1.0153879 -0.51271176 3.9672408 0.5953994 0.5563991 -4.1525207 -2.4482598 -0.16367817 3.8672755 1.7385907 -0.15408471 1.5251813 2.583048 7.1776915 -3.5022256 1.0282499 4.307306 3.7380507 -0.30830774 0.6954172 -1.1290281 0.6744169 -0.45858628 2.4040964 4.58668 3.2008297 2.8273966 -3.9852397 -0.9457718 -5.465585 3.47665 0.74923205 1.876479 2.7390964 5.3882785 -2.967792 4.0087857 -4.811493 -1.5849569 0.9790591 -1.5201646 -0.23018539 2.6915257 2.7162423 6.8296533 6.7501893 3.0278568 -5.5729384 -0.4909092 1.6999941 -8.119107 4.384565 6.2098923 0.10933938 3.2164173 6.8536034 -4.4561224 -2.7306633 2.3275685 4.6311145 -1.0676469 3.1415796 1.8578258 10.163816 -0.2580228 -5.127428 1.3230288 0.7120929 3.8039615 7.5791407 -9.838245 -4.5882435 7.3430147 -5.402696 1.8240658 3.0422719 -0.7258559 -4.5740643 1.9179701 -3.4982584 3.1029563 5.181837 6.9311175 10.004095 -0.19622216 -7.3383822 1.1027014 -3.9065387 -4.7075405 4.460836 0.29802132 5.2029715 6.0435348 -2.9950197 4.7898507 2.7834275 4.8460684 0.0833415 0.29568663 -1.7704626 -0.6033347 9.134626 3.8459535 -8.095226 -8.117016 0.93131006 -0.36485302 -3.9294457 1.3457607 4.8087325 3.1522768 -1.3667114 0.37122506 3.1055255 5.5543256 2.9752593 7.9553165 -1.8091123 0.123933464 -1.1951255 1.8124006 1.2126434 4.757589 3.6633859 0.62343407 -5.4374733 -0.7181298 2.6420147 3.833845 0.7297805 -5.58711 0.7609544 0.33758736 0.2722086 0.8715186 -1.9531375 0.23039138 2.925995 -6.5297194 1.3637763 -1.5853242 -5.8699794 -1.1610878 6.2319565 -2.6204307 -2.3921957 3.928557 -3.9852688 4.16938 -11.357165 0.9356902 -3.0671718 1.7342505 -4.116037 4.462904 -0.2878733 0.9624162 -4.2427864 -2.3926575 -0.3739716 0.4675251 7.2463517 0.86840916 -3.0970523 1.0224483 -0.60902584 -2.576106 1.1525596 -1.2730874 2.6235104 1.3849187 1.9013352 -1.7365874 -3.059864 4.0420313 4.9359984 -0.8700648 -1.4227487 1.6152625 1.0120144 -2.264842 4.383692 -5.511846 -4.9047947 -3.2828298 0.39883178 -4.9472737 -0.21951343 -2.269284 2.947335 -0.19587329 1.659103 -4.6969466 4.7853913 -2.535619 -4.0959306 -1.5056779 1.9862154 2.2813137 1.1941915 7.5557194 -3.082806 -3.4139879 3.2570307 -3.0383697 -4.152495 -0.6845312 -0.94610023 -2.8452702 5.6479225 0.97540385 0.7211149 0.07196243 4.9370375 3.739879 5.695123 0.6685655 4.0142636 0.03395082 1.9253618 -5.4278107 3.86441 -0.66678196 4.443677 4.1837506	13-hydroxytridecanoic acid is an omega-hydroxy-long-chain fatty acid that is tridecanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a tridecanoic acid.
13735	1.9285939 7.3578153 -4.2778544 -3.0311706 3.4168468 -3.9751222 -8.608938 2.2905192 -4.93897 4.3263144 6.5671053 -7.7605085 -0.09289962 10.568916 5.3510394 -4.0802317 1.7143036 0.5321073 -8.91433 2.9620411 -3.9093118 -3.0371397 0.8876898 -3.2456622 -0.86708033 0.04673393 -3.956193 3.2222915 -1.3521223 -5.2519765 -0.08406672 1.3324829 2.824914 4.6765766 1.2784458 2.9543357 -0.77938205 3.1174357 1.3051851 -2.0284054 -1.2048469 1.5765016 -0.06341322 -2.735019 -0.6180252 0.8638966 9.582486 -5.931073 -0.6857927 1.2635466 6.0062757 -0.80167574 4.8283525 3.3460875 -1.0598128 1.2194629 -2.7665122 -4.8282022 -5.14858 -1.0646452 1.6914338 -2.4151578 -0.3001308 0.7140185 -2.658463 0.89559793 0.45334 2.305423 -3.9740963 2.97109 1.3573294 -0.43549135 -3.3025136 -0.848171 -2.2293491 -1.8150153 -4.334858 5.004555 9.62065 3.919343 2.936114 -4.466537 0.060404092 1.2153366 -0.16435972 0.3905373 0.4308361 0.34902996 6.390646 -2.4671164 -3.3400722 -7.52423 -1.171877 -0.521343 0.39617467 1.9229453 2.0702627 -0.83504033 -3.4042993 1.9117912 -1.7221282 -7.3496246 -3.906802 -1.1491361 2.8527417 0.86453956 0.91910625 -3.2943726 3.1848495 1.3058167 -6.7337136 -0.9952905 -5.554655 -2.9956205 6.0773945 -1.3280972 2.32028 0.05744646 -0.083761774 6.5224395 5.103826 -4.672818 -4.618071 -1.4415804 8.30587 -6.17663 8.004368 5.4886127 -1.22706 3.0233452 2.4294488 -1.2270918 -6.498377 0.38113987 5.9649043 2.6323528 -0.45325783 -4.965804 0.7773318 3.724961 -3.1135945 -1.0260181 -0.3612109 2.91748 8.305074 -2.284085 -1.3264726 3.2397764 -7.684393 0.55021286 7.886509 -5.3807087 -10.059257 0.8162172 -4.404284 -1.6018581 1.6699088 1.0334381 0.3565774 -7.474793 2.794459 -0.7467783 -6.1555963 -1.1324013 7.240908 -2.7864203 7.8795686 4.727681 0.543956 -2.2307522 1.5373621 -1.0946658 6.694016 -0.45394105 5.1413555 -1.9407153 5.911869 -0.45741472 -3.3197045 2.3482153 4.8797784 -0.24835719 -4.0621133 -6.0539207 4.350713 0.24958971 -8.284748 4.4274044 -0.22932874 -0.7624747 10.222651 -1.3140584 -1.4323323 -1.3841004 -5.1977077 -4.0921016 0.7085246 -1.1058676 -1.2517945 -1.4876926 2.7560792 -9.032553 1.0676669 1.3287109 0.10553094 1.6140445 -0.61078346 -3.250941 7.403537 2.6080048 -3.1434426 9.940655 4.1967325 6.2074685 5.6094437 3.5528607 -0.14531925 4.976372 -3.7142763 -3.6262949 2.892681 -12.375485 -5.7550826 -5.601187 -5.630114 -0.5923655 9.256395 -7.5258546 3.7059293 -5.0875325 2.6866043 9.377392 2.8859289 -3.7916365 -0.99719423 2.4316585 -2.964558 1.6647612 4.4141207 -0.8313603 2.9942985 -7.6542273 -3.0883868 1.1494406 -2.6928575 -1.7186459 6.1175814 1.2551862 -3.5670178 3.2523663 0.28498456 6.3937864 6.164663 0.7380436 -3.5922203 0.973013 4.0363646 -1.7772233 0.8704883 -10.804119 1.286681 -2.3763163 -6.5777936 5.9819264 -4.65574 0.122430414 -3.3827913 1.7764921 1.2188654 7.2653213 1.6594859 0.5980592 2.9113336 7.3892 9.298262 -6.180895 5.2046437 5.333522 0.92770493 -1.008655 -4.5414605 -6.364627 -1.1312585 7.5008917 2.7911234 -1.7359476 4.775403 -1.2322446 1.585211 -1.3650757 2.0700843 1.6426128 4.6445403 -3.9045544 3.358859 -4.225193 0.54297173 3.2958138 -1.0218743 -0.49262545	Azure A is an organic chloride salt having 3-amino-7-(dimethylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining. It has a role as a histological dye and a fluorochrome. It contains a 3-amino-7-(dimethylamino)phenothiazin-5-ium.
405202	2.54891 1.8664666 -2.1096077 0.1637521 -0.9628434 -2.305182 0.51958513 -1.1474233 -0.40544665 1.8964968 -1.1794926 0.07402934 -1.3220867 2.062337 -0.8041292 1.2565448 1.0408624 0.031115815 -1.9132047 3.3992312 -1.1755983 -3.1847334 -1.4673463 -0.039725974 -2.3327484 1.4018224 0.1635081 -0.002355367 1.6408706 -0.38669556 0.8176054 1.098625 0.0636868 3.3327687 3.751906 -0.6811132 -2.459708 0.020778045 -1.7654734 -0.633497 -2.6274104 0.8846456 2.1123657 3.0081267 -0.5902765 1.9320538 1.2472748 -0.41496092 -0.15668501 0.35016966 -0.16025949 -0.1434704 1.7223656 -0.6995404 0.114567 1.7817073 1.4411896 2.4612536 -0.86242986 -1.1161059 1.8221494 -1.7812601 0.94327176 3.8153384 -2.1997418 -1.4545848 0.20794776 2.365818 -1.7360936 -4.321954 -0.29262567 3.3114462 -3.9306982 -2.54864 1.3645611 -3.3740034 -4.380427 2.5704396 2.4538844 0.44354573 -0.6269728 -3.102496 -0.4727867 2.9659452 2.05503 0.23937657 2.7722464 0.469149 4.0180545 -1.760238 -0.7710556 -0.9199083 -1.8221731 1.3872279 -2.7041569 2.2956347 0.6291315 -1.1503657 -0.04609309 -0.96520096 3.1892338 -4.1778226 -2.8853805 -1.6896807 4.2869706 0.2210317 -2.2618241 -0.39428923 -1.3759619 3.1477177 -2.2810287 -0.636732 -0.46524745 -0.8745009 2.6621704 -2.4673135 0.7213416 1.3036444 0.20093732 2.0899863 2.059279 -1.8607969 -2.105675 -0.4535064 3.0286875 -5.3760395 3.9941673 1.7341068 -1.9352322 3.3473914 0.49335623 0.79069704 -5.4756827 2.9068937 5.7235785 -0.8055787 2.5585542 -0.8879467 1.5192952 3.0447683 -2.426395 0.80503154 0.86762965 0.65109485 4.0658197 0.14211035 -2.8670344 5.078913 -3.1422389 1.4518299 0.973796 0.938167 0.076601714 0.10304766 -0.85596293 -1.4844382 4.100346 1.389476 3.347526 -4.3125896 -2.7076209 -0.76877874 -5.6572695 0.9757817 -1.858916 -1.3553298 5.397154 2.0983303 -0.6529436 -1.2755538 -0.13328992 2.6556752 2.5798106 0.32479584 0.4409284 -0.048175246 3.098208 4.3361034 -1.8912337 1.248308 -0.23631155 0.8003381 -2.6992779 0.22663425 1.448127 -0.99506027 1.6154194 -1.370089 -0.06908533 -0.88902664 4.9470477 2.16101 2.5690536 -1.2561218 -0.44893983 1.6778961 1.4979677 2.1035652 -0.49465072 0.14237481 2.5269797 -1.3112944 2.2280264 1.2227716 2.0476015 0.93021286 0.44290823 -0.82215625 -1.360185 1.7636979 3.3926492 0.18513101 -0.33473623 1.0237942 1.590593 3.4531317 -0.804926 -2.1436224 -1.5784304 -1.3835151 2.1127613 -0.5258034 0.70346904 -0.042725995 -1.128308 -2.828082 -1.8658044 0.40524238 -1.346504 -0.8135412 1.4824854 -0.8835061 0.7013108 0.2556114 -0.13199806 1.4390261 0.5251454 0.3273558 -1.3202055 -1.5568653 0.3209806 -1.9590112 -0.96893 1.0024527 0.05222486 0.4263693 0.18049136 0.40320826 -0.42977852 0.22406359 2.3148458 2.0741687 -2.6843922 1.8849401 0.79060626 2.451129 2.7128682 -1.4541249 -0.18750718 -1.2095635 -2.972675 -1.189433 -1.7634349 0.67516804 -0.030451896 -2.274877 2.0528464 0.96838915 3.9843626 1.3572304 -1.7203444 2.233234 -0.08843386 -0.28346166 1.9122094 -0.2981465 -0.44590572 -1.3048034 -1.4732317 -1.126066 0.3415852 -1.3243939 0.36739606 0.24850844 0.39929765 -2.7374175 -0.28351444 0.120529994 0.80171794 0.27949423 1.1553929 -4.3775415 3.7623403 0.6387738 -0.8073813 -5.391115 0.057930235 -0.06722139 2.5596385 0.24612543	Cis-1,2-dithiane-4,5-diol is the cyclic form of dithioerythritol. It is an organic disulfide and a member of dithianes. It derives from a hydride of a 1,2-dithiane.
127448	0.3991083 5.134674 1.589499 -2.661404 -0.7239516 -10.728926 -0.45933384 1.9009284 2.827205 2.6501985 0.7017001 -4.9727807 -3.1930244 0.7769059 0.5747614 -2.625957 2.5003564 -1.0330586 -11.981983 4.238686 -4.0872216 -7.3035693 -3.0595567 -6.4045467 -4.2405167 2.971011 1.1129556 4.726248 -1.9303172 -4.1477757 0.19101685 -2.138375 1.4876957 6.925399 9.03325 2.5473785 -2.9567604 8.109545 1.4228116 4.135254 -5.945961 -0.012949765 -0.45014906 -0.8720377 -5.2610183 -0.102131754 -1.1053443 3.558523 -1.1488037 10.517202 5.3523803 0.29069504 4.855254 2.7279127 7.367136 -0.8294449 -1.1187824 2.3002956 -1.1226021 -1.2034547 1.0306817 -6.9417367 0.78714204 6.7106905 -2.0101025 1.3392665 1.6131427 1.3441548 1.6759725 -3.0721796 0.6896295 2.2121415 -6.3749433 2.9562054 -0.8160721 -3.6198435 -8.017257 6.853719 0.09682518 2.713752 -5.747683 -4.8238406 -2.0837388 4.661434 3.1422136 -1.8203241 3.231184 2.4173393 6.132265 -3.5220287 0.48128295 1.6725042 0.7905541 2.2842379 -0.3770982 -2.1306612 4.7428885 1.2061658 1.9443738 -0.58607477 4.7361627 -0.1845903 -7.315937 -0.5378486 0.19760805 3.9634702 -0.63582975 -0.6762809 0.79282606 4.5120344 -4.2767086 3.3368466 -0.91644925 -1.6811262 5.1047015 -3.8588092 -1.0935372 4.847038 6.349944 6.0103784 7.1575427 1.5579538 -5.9542074 -3.2486355 3.2142062 -11.777364 9.469788 6.8640394 -4.8999343 5.631726 4.1371975 -0.493352 -6.476765 7.621969 12.147503 1.59899 3.5895872 0.26127797 11.469962 5.941225 -5.0743537 0.039361797 0.80423284 2.9460888 12.582378 -9.082125 -5.2893786 8.936162 -7.1914477 2.234116 4.5331793 1.0058972 -6.1743283 1.8055184 -1.352101 3.6979904 10.005081 6.5821443 12.553435 -3.078569 -12.502549 1.7407161 -4.509968 -3.1279488 3.8563485 -1.85308 14.868386 7.1380453 -6.946682 1.8732388 5.040235 8.08466 2.5323393 1.0701388 -2.1764684 0.6937136 9.824308 7.4507523 -5.8476534 -4.5292177 -2.4427075 0.2757855 -7.602011 0.85002667 3.474645 -0.18846413 -0.5103537 -2.7829769 2.5104842 2.6176996 4.6922 7.020554 1.2952971 2.515418 -0.16436431 2.4069264 3.2236693 3.5104182 2.0467858 0.98476815 -3.1958156 -0.787759 3.7042458 7.6753798 1.4385711 -2.0234709 0.7725261 1.660114 1.0136806 4.9149184 -0.57229054 -0.94419384 -1.0092854 -4.6748347 0.22851925 2.7583785 -4.080522 -1.6665373 5.2584147 -2.9491382 -2.3982065 1.4163616 -3.822313 5.774915 -7.7057157 -2.8603377 -5.330542 2.236982 -0.5864985 3.1953683 1.4430256 2.4015331 -1.4128385 -1.3140774 -0.38400742 2.2051651 8.610409 -0.20769064 -6.6597743 -2.0884666 -2.5250905 -1.7716631 -0.60733944 -0.16939625 3.554971 0.45096013 2.0487952 -2.8483934 -3.1254702 0.5137492 4.669014 0.95625496 -4.506804 2.5965533 3.5084617 3.2457867 2.941372 -7.7959404 -3.8410378 -0.06177658 -1.989023 -4.14926 0.62612915 -1.4628392 1.9822937 -1.0479677 3.1806483 -1.0502189 6.4592786 -1.5703458 -1.5737532 -1.2503635 2.2703145 2.9119968 5.679956 8.520683 -2.5983605 -3.9699697 4.2372847 0.74188334 -2.8829873 -1.2638994 0.6260147 -0.95276904 6.0527506 -1.7835693 -1.1144776 -3.1168547 6.803022 3.407352 6.296215 -2.322473 9.326403 -1.1229872 1.6748533 -9.051914 1.4682894 -3.0446281 5.362131 3.727938	Octanoyl-beta-D-glucuronide is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of octanoic (caprylic) acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a metabolite. It is a beta-D-glucosiduronic acid, an octanoate ester and an O-acyl carbohydrate. It derives from a beta-D-glucuronic acid.
56649344	5.764364 9.181873 -3.8953404 -3.7855878 -7.361586 -8.399708 -9.911774 -0.12272906 4.377463 10.262587 6.033909 -7.2365417 -1.2756746 17.521694 2.7385428 -2.6111915 11.795844 -2.6029649 -17.182693 7.387975 -6.7140255 -14.444384 -11.28157 -0.6743313 -10.600663 3.0068245 2.0494764 18.170519 -0.8101127 -7.722584 2.5538998 -0.6945561 -0.26602393 8.819954 13.705205 1.7160108 -0.63233465 5.4785237 -6.63485 -2.291206 -4.426474 3.056888 12.393295 -5.4745216 -1.7105767 -7.028 3.3429306 -1.9544367 -1.0597587 8.237931 9.176011 -5.7780943 8.169164 0.1096458 3.189818 6.864416 -0.0050364584 4.220813 -1.8721428 -0.42878363 8.626515 -8.68959 -5.2961335 11.137879 -4.1682854 -2.5232959 4.7343855 9.6581545 2.6357563 -4.96905 -3.5967731 3.4509404 -7.503105 -1.7410785 5.343824 -6.1162267 -4.2945375 13.913427 6.291106 7.91481 -3.2587514 -2.799853 2.6560166 8.307011 2.6231847 -8.500359 6.703034 -4.8204813 15.280793 -7.8622875 3.2766712 -1.7814097 -1.7004583 0.38142252 -3.9372473 6.8194127 1.0715104 4.070119 -4.9974136 -2.7454507 0.38651896 -12.333946 -12.732168 -0.21050467 10.375169 5.239776 -4.541895 -7.530519 -5.3035407 5.7059855 -8.979519 2.0806098 4.360494 -2.4181633 11.907517 -6.2501383 -1.5691574 -1.8484807 6.9088807 9.404004 4.970927 2.272152 -7.0619802 -4.1294374 8.197621 -15.735333 13.188876 4.5412216 -6.237811 10.999298 5.622559 3.5326834 -11.522663 3.0226347 15.647244 3.6778476 7.910744 5.6272674 10.451378 12.489488 -5.6432467 -1.0243709 -1.641254 5.6735034 5.2188663 -7.534467 -7.685128 6.8592114 -7.6333685 -1.5683227 -0.73626953 -3.329859 -13.879551 3.9196708 3.9266875 -3.640988 10.119842 6.6828 5.4457693 -6.449759 -8.081652 2.7598553 -7.4978437 -6.848238 -7.2309685 -1.8823946 14.113381 4.297147 -8.827856 -4.074158 -0.41749364 6.370185 4.0544395 -0.37556762 -4.0703816 -3.989635 2.9853194 10.669368 -1.3421124 4.7497683 -3.3887513 6.4941173 -10.769549 -1.433948 4.279624 -0.42375678 -4.0796547 3.1140912 5.1806326 2.9987257 6.5983377 7.6059146 3.2732534 -4.3204317 2.2445164 1.1441033 8.981106 -0.4359061 3.7098784 5.416351 2.6767154 -3.1828537 4.505356 11.82592 4.025652 6.131714 3.975442 -4.8339925 4.713117 6.186997 2.0046563 0.8204241 -4.6636477 -8.086851 0.45492783 2.5769215 1.0169351 -1.4848714 -0.6262071 -1.2088453 3.7200127 -11.722814 -4.9126368 3.6723053 -2.2579172 -9.099163 -1.7139244 0.3884176 1.2876791 3.8578417 2.0737765 2.6535316 8.190965 -2.0503442 2.2125652 0.1818538 5.7560782 1.9851543 -2.457901 -10.725347 -6.26571 -3.851513 -9.37727 2.058549 -2.4342911 -3.4416382 -0.70196116 2.816181 -5.1498914 -8.781094 5.0892806 3.27316 -3.6090987 4.798698 2.0666502 7.1376863 6.6781178 -4.423279 -0.59598446 1.9215571 -7.552921 -0.23256846 -4.3338757 2.7410643 -6.8468046 -3.5736017 2.381977 -4.069486 2.3679004 0.42030266 -0.5603603 -1.6205468 -5.7419305 5.932656 10.760359 -0.52573895 1.2238469 1.533536 -0.39903727 -4.6697307 -11.811 -3.7167869 0.08918327 5.859544 5.150398 -9.35204 -15.65059 -0.06459135 13.149957 5.5833035 0.3149532 -2.5078406 19.23343 -1.5209763 -4.3505836 -16.67838 5.0857396 -4.335309 0.9454621 8.181139	Withalongolide B is a withanolide that is 27-deoxywithaferin A substituted by a hydroxy group at position 19. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.
442127	-0.23338905 2.4971232 -1.7227706 -1.2976335 -1.4528546 -5.4379163 -4.019901 2.9324145 1.3915137 2.3018978 5.48024 -6.381054 -1.6422718 8.351948 4.489945 -2.2189074 5.9826117 0.2208316 -8.685179 2.5092006 -3.0371025 -6.7452617 -1.0092044 -1.9910909 -0.20616196 1.0461963 -1.8008577 7.8291965 -1.4781522 -4.437677 0.33238047 -1.7655585 3.2675192 3.948195 2.3829193 2.4477942 0.73027337 2.7380683 -1.1004095 -1.9889675 -1.6780764 2.2024302 2.983024 -6.33222 0.7760706 -2.479649 4.7834864 -2.3342693 1.191752 4.593627 3.8536468 -2.0179114 4.187534 2.6843317 -0.066153735 3.3425095 -4.057634 -1.4751644 -1.7574639 -0.23175475 0.8247202 -2.4616985 -2.265149 2.9762225 -1.37987 -1.7265673 2.1283634 3.5017767 -0.19534913 0.2239376 -0.12723644 -0.47838596 -1.6913412 0.5114907 0.13595691 -2.834011 -4.4278316 7.9906564 5.379919 4.6521235 0.86243075 -2.2369044 0.55335 1.785372 0.62057066 -1.7513987 0.59946406 -2.742117 7.1733856 -3.291394 0.5348065 -4.545775 -1.8595808 -0.7200568 1.0119084 1.6746293 0.6714471 2.2030323 -3.8219264 -1.0577408 -1.7945596 -7.107377 -4.789333 -0.98349875 4.4162583 3.4643006 -1.0589979 -4.5191164 1.4495759 1.8042641 -4.8136754 0.6891136 0.21042682 -1.0021076 6.437477 -3.472152 0.43737674 -1.2279481 3.2530847 7.191072 3.9174833 0.80540097 -2.6384299 -1.8031975 6.745807 -7.1670527 5.288321 4.247047 -3.6449053 3.9276981 1.7710345 1.4628334 -5.516507 1.7245985 8.714975 4.516572 -0.14031757 -1.2116865 2.1545465 7.0556316 -2.719686 -1.615361 -0.58565223 3.8936396 6.1240416 -4.3545523 -3.023669 1.4562516 -5.690052 -1.0809271 3.6664865 -3.2228703 -9.032828 2.0186226 -1.3161197 -0.5724434 3.3940866 0.36718452 1.6121744 -5.8714504 -1.5986099 0.48910207 -1.9489378 -4.146546 2.8147538 -0.838508 8.082952 3.9095204 -4.13121 -3.7712326 1.0578643 4.022006 3.1916547 -1.0755525 -0.28272372 -1.7928381 2.1225479 2.0500271 -2.751582 2.7574663 1.9050395 -0.29901922 -7.1277285 -1.5666595 2.638881 0.7209751 -5.947526 2.8043501 0.56858826 1.4619464 5.0844045 -0.71968305 -0.45098776 -0.40731835 -1.6290333 -1.7370723 4.371332 -0.4184357 -1.4169158 -0.20465079 1.7346998 -4.2987 1.743252 4.5111675 0.11949676 1.0917703 0.77932155 -2.3866224 3.0915504 2.0747104 -1.5536718 3.8795583 -0.39365262 -2.47188 2.8408961 1.8507192 -0.25644383 2.614401 -2.014652 -1.7099141 3.0021563 -6.9284177 -5.2956014 -2.7557318 -3.1821442 -2.5282743 3.727213 -1.5301692 2.372964 -1.7402359 3.818023 7.1013536 3.4416249 -1.9068012 -2.4450674 -0.30134192 0.70276135 2.0679476 -2.491398 -4.2598624 -0.19739655 -4.3637958 -6.568857 0.7955443 -0.6819316 -1.5364193 2.8072178 1.3922738 -4.6460752 -1.8247161 1.5474261 4.7970834 2.2009792 0.1639377 -2.528215 1.426945 3.9061682 -2.2900162 0.016588926 -5.4764876 -1.592674 -2.2239752 -2.7577865 4.232653 -5.7107573 -1.3332351 -1.0462067 -0.5865806 1.4724799 2.217946 3.0313587 -3.3361697 -0.27712914 7.924599 8.431133 -1.0703528 1.9983689 4.479156 -0.5771302 -1.5330087 -8.642037 -3.9276876 -2.5690012 5.7909307 2.9023383 -3.2232127 -1.9643261 -0.2012441 7.895935 2.9509375 1.8583301 -0.44008076 8.202763 -1.0948164 0.114435315 -6.065893 1.8146522 -1.8985544 2.1879714 4.220578	Decursinol is an organic heterotricyclic compound that is 7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one substituted by a beta-hydroxy group at position 7 and two methyl groups at position 8. It is isolated from the roots of Angelica gigas and has been found to possess significant inhibitory activity against acetylcholinesterase enzyme (EC 3.1.1.7). It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antineoplastic agent, an analgesic and a metabolite. It is an organic heterotricyclic compound, a delta-lactone, a secondary alcohol and a cyclic ether.
442072	-0.7924213 4.288775 -2.9389808 -0.49523 0.57093465 -7.514471 -6.744297 1.5528891 -0.982058 1.860879 0.9468307 -3.768249 0.5656829 6.0574408 2.1435368 -1.1096561 4.7507806 1.7228774 -6.087197 6.112235 -3.993685 -1.630867 -3.2992191 -4.3437977 -0.997324 -0.8226073 -0.9445607 6.6105733 -2.7592807 -3.0157542 -0.5884605 -0.895014 2.5493946 2.8445697 3.378621 1.3395171 1.1200104 2.0184677 -1.1190506 0.7525591 -0.8637099 2.429963 2.394968 -1.6840066 -0.30169007 -3.5680346 4.172815 -2.1562438 0.32191905 2.9653459 4.016673 -2.6121833 2.7763875 1.1072333 -1.9283333 -0.8628323 -2.352461 -3.4420283 -4.9223585 -1.3092682 -1.2453994 0.22892174 -1.6674354 2.4636142 -2.94135 1.6163538 -2.393951 3.1995397 -1.8264465 1.6325079 -0.05659556 4.546168 -2.210445 -2.368304 -0.26025212 -2.719196 -5.7253103 5.488789 5.9793415 9.081099 -0.048502773 -1.0360686 -0.6355244 5.5199275 -0.21243912 -2.4441915 3.245273 -3.9278913 6.7174454 -4.149982 -1.3859766 -1.3545004 -2.3121407 1.6243806 -1.7944431 2.5675416 -3.0729458 -0.15810445 -5.1701355 -0.7965795 -1.3091664 -5.0577602 -6.1411324 -0.9425618 6.7686996 0.11831124 1.5738816 -5.8448796 -3.2301068 3.3193476 0.028062187 -3.5393324 -1.7471957 -1.3721808 9.692993 -6.583788 4.730033 2.9961228 4.4514093 5.6545644 1.5071515 -0.6795791 -3.8830757 0.79945105 7.034295 -6.657599 7.5930514 4.5011992 -0.24028279 3.541332 6.590917 0.41965535 -7.9296613 4.4619656 9.064487 3.0699143 0.16502658 -2.5419326 3.0450938 8.633156 -2.611924 -1.5691134 0.5760735 3.8118536 6.850916 -2.67705 -2.778009 3.152468 -5.9150424 3.0743568 5.0593333 -1.4934745 -9.206929 0.40804636 -0.49150544 -2.329445 5.2399864 0.15382761 2.1439054 -6.2839727 -4.398069 1.0568559 -4.5031943 -3.2526412 1.4896272 -5.972615 8.151475 3.2266095 -3.3397374 -3.7260504 -3.4308572 0.8262152 5.383446 -0.9861443 2.0379992 -2.9365957 -0.09808801 4.166414 -3.2305105 0.13763356 6.7427416 -0.41348317 -4.070194 -2.3719802 5.120629 -4.5049906 -5.2309947 2.6239457 -1.2776163 2.0198834 8.30287 -0.79778033 0.02367336 -0.9419539 -5.1126943 0.79683125 3.9504495 -1.0228776 0.04029176 1.0902213 4.2712536 -8.557232 2.4699237 1.1795273 1.3233311 3.3091848 2.6605866 -0.69571006 3.3795753 4.400393 -0.04713078 5.480968 0.7500621 0.36594042 4.836031 3.1169782 -0.6456114 0.09246619 -3.899606 -2.710991 3.2732549 -7.272067 -3.0626123 -2.8514204 -5.7377896 -1.5126867 1.105282 -4.4494224 0.3201784 -1.4799736 0.21080554 3.837572 2.25589 -1.1360953 -0.024155915 1.3891575 0.5451108 0.5379136 0.2300549 -0.87502575 -0.24420959 -6.228917 -5.2408147 0.3329998 -1.2114365 -3.992578 2.5166197 2.1033845 -2.6319737 -0.019985214 3.379129 4.4789476 1.342723 0.10480122 -3.0295486 1.6414691 4.3887258 -7.60856 2.5464823 -3.559209 -2.6984997 -2.0876513 -5.9526424 -0.3689112 -7.420576 -1.497612 0.0760442 2.1717331 2.5703332 2.9812493 0.7479069 -2.2538142 -0.71166146 8.824843 7.358748 -4.3416333 3.2612762 1.8571028 -2.69471 -3.4933875 -7.3313518 -5.3727326 -4.640759 3.9723806 1.814471 -6.9430656 0.18934369 0.7641004 5.0382404 -0.81643665 1.8881696 -0.69886845 8.022002 -2.0647829 0.024063274 -5.247299 2.2331533 -0.909247 1.8767171 5.4591475	Lysergamide is an ergoline alkaloid comprising ergoline lacking hydrogens at positions 9 and 10 and also having a methyl group attached to the piperidine nitrogen. It derives from a hydride of an ergoline.
56927991	-3.294309 6.320176 -3.464791 -1.152576 -6.615624 -15.338692 1.3301928 -1.8806641 11.85948 10.322499 5.2427015 -5.6288204 -12.829669 19.492481 6.786175 0.34641814 15.968935 -7.711095 -34.10716 12.038174 -7.982288 -26.10417 -14.7507515 2.1723766 -11.062776 4.7307343 -2.622379 14.6978 3.3594174 -14.334376 7.702883 -5.2843347 -3.8892677 14.327395 27.468685 -3.390426 -7.7683635 16.63032 -9.446258 -5.9021454 -15.040065 10.978511 4.4910827 -9.356678 -3.6963944 -7.638812 -0.952168 4.5029063 2.8365412 23.850327 10.515319 -12.230319 15.523119 -2.59909 15.504936 8.472772 -11.111988 13.480054 -9.832478 0.64599085 7.1118584 -4.903601 -1.5642805 22.97355 -7.870193 -4.029876 9.093603 11.745547 2.5043128 -9.70407 -8.997203 1.9872236 -20.663164 4.0442696 5.521199 -7.0774393 -18.175323 17.251432 4.4437914 10.799838 -13.753202 -1.1264846 -0.4615224 11.173067 4.5914273 -8.176836 11.682989 -8.452135 16.314543 -8.686745 -2.0792422 4.8563175 -3.6079464 0.37981597 -8.767978 5.089682 4.9291496 9.057618 7.4523687 -8.459916 12.486264 -13.613455 -15.747211 3.6219287 15.319419 10.356907 -2.8876274 -10.76265 -7.2584424 10.643228 -13.972651 5.914211 2.4124618 -7.8155704 22.00172 -12.583307 1.5573773 4.7527966 12.790539 9.892718 6.9140925 7.82339 -10.195388 -0.69842774 13.458116 -29.450413 24.674017 5.5238414 -14.445283 15.516722 4.4429564 1.9188254 -23.094582 19.362938 29.344429 7.230436 11.400869 1.3371273 18.331978 22.188637 -8.900051 -2.4358783 -4.9918637 1.571744 13.759596 -4.023555 -10.573996 18.44127 -19.667664 -1.1548736 2.4171495 4.2617106 -21.76412 6.086768 -1.188775 -2.1743908 22.054152 7.864733 18.241001 -13.795262 -18.385265 3.7797656 -11.210867 0.034144092 1.6256199 -1.2392129 31.4343 15.93006 -20.753813 -5.005881 11.876036 21.933128 5.0052404 3.3531702 -10.6720495 -5.253059 7.312419 15.548498 -2.4240925 1.3157718 -16.317335 3.2733657 -15.01301 -1.537245 0.75668406 -11.753335 -4.9465957 0.7607657 5.4362636 -1.3932889 6.8863378 9.104403 2.458807 7.1979923 9.555618 0.76765925 6.3120084 -1.7891694 1.9230694 9.4896555 5.180969 -1.1835779 7.568307 20.438309 7.5178437 2.8107302 0.035704844 0.8671403 0.77703565 8.332317 3.325106 -4.6848006 -4.5954885 -11.940104 -3.1093564 9.963104 5.9888077 3.2870998 -2.0928361 -3.0536528 -1.5401872 -9.716612 0.124867484 8.146939 -6.717732 -14.488106 -14.090692 1.6825281 5.4105577 4.394577 4.462328 1.3932775 6.0912204 0.18348186 -4.3807073 0.871304 9.117459 -3.6637454 -15.668347 -13.431244 -6.310669 -1.6368589 -5.6317244 0.9980562 3.251339 -0.82451266 2.2496173 -1.6351409 -2.0901442 -14.141382 9.955288 2.4097502 -8.351173 14.329281 7.0465674 10.924595 6.1620708 -15.523899 -2.798335 6.693064 -14.306153 -0.42048395 -9.137636 -6.681972 -4.3276916 -1.6947707 6.4915876 0.44111043 14.410561 0.08925453 4.073543 -11.775526 0.05077573 3.6148772 13.5175085 4.057358 -2.0337539 -2.3144011 2.5270247 -0.18645182 -13.036178 -8.475702 -0.8758013 10.55314 5.005994 -14.081552 -12.42487 -6.1766224 19.82814 7.745678 -0.036956772 -13.874631 26.406357 -2.324815 -4.2126937 -24.071991 -0.43938985 -6.413191 4.286798 10.53537	Erythromycin D(1+) is an erythromycin cation resulting from the protonation of the tertiary amino group of erythromycin D; the major species at pH 7.3. It is a conjugate acid of an erythromycin D.
201899	-1.104083 6.059785 -2.674852 1.5231317 -2.4481242 -5.17119 -12.318556 -4.880395 -3.7081504 3.59444 11.527577 -13.715139 -0.7015635 20.660933 6.290676 3.958979 9.549029 2.6810129 -13.019729 12.853205 -5.2494802 -0.096616 -2.1752408 -9.523732 -4.4482417 5.215936 -4.055171 18.02979 -1.8348331 -1.2101781 7.0468087 -2.8831816 5.247757 9.613453 4.630374 0.27535343 -1.3776028 5.4921675 -1.8843527 -4.0229826 -4.720845 2.772182 -1.0802559 -6.6249523 6.822917 -11.71821 7.5041976 -10.540815 5.1097374 5.120151 5.1678276 -7.628269 5.062244 2.3437681 1.4606181 4.2118998 -4.1219807 0.06496543 -7.936737 -3.3446016 -5.504043 -3.024609 -6.835374 12.7673435 2.9592485 -9.319262 0.96444815 3.489016 1.3656709 0.1910505 -0.08155851 2.465859 -1.9815587 -1.1302218 3.0664165 -5.539294 -10.176351 16.870283 13.651952 10.24947 -2.5834618 -6.382338 -2.1866193 6.839164 4.358363 -7.2303867 -1.4261618 -8.144019 21.699085 -8.4436865 -0.75254947 -3.7076585 -0.72792554 -0.8781402 -0.44917637 8.061409 -2.064637 0.72773826 0.355879 -2.1680875 1.9674671 -13.24221 -11.69986 -2.9862764 7.598927 5.2080283 -0.7028449 -12.222582 -0.44495583 10.065751 -4.5345707 -3.5785398 -4.3006964 -1.2936416 15.581459 -7.413748 1.449185 2.6390047 5.9615407 5.6452656 6.3460665 2.212738 -6.0141373 1.184257 13.29175 -17.11655 14.773615 7.6172824 -5.7980185 9.1359215 5.280117 0.00036169402 -16.040117 6.09169 15.379989 7.6123085 5.4299593 2.0556018 6.185265 10.891989 -8.635534 -2.9169817 -0.9178046 4.7809377 8.073076 -6.6193037 -4.7604594 4.406752 -6.807166 6.463687 3.9165654 -1.3981569 -16.88461 1.0094043 -3.2643406 3.6799057 12.048118 0.36081505 6.7720175 -9.203371 -12.516681 -0.1927217 -11.194655 -4.1722918 6.4364266 -7.3266454 11.357057 10.491852 -5.3130803 -4.30577 -1.253264 3.1210737 5.9559836 -2.2558727 2.7270167 -2.657926 0.8223707 12.084272 -7.831111 2.3002295 4.5145593 1.8827677 -6.927928 -4.318552 10.837402 -7.5904694 -4.646991 3.9902563 2.0928893 5.423347 4.0583715 -1.4481981 4.364223 -1.6176364 -6.199987 1.942996 2.9289713 -5.280686 2.3990202 2.0890722 10.813643 -4.845081 7.008162 4.588648 4.8131914 2.4914727 -2.3797462 -0.16375667 0.11994064 7.2879457 -0.83479154 4.0137677 2.2774181 -3.3879852 7.8244295 2.8383656 1.359652 1.1967355 -3.891891 -2.0179415 11.45664 -13.57562 -6.684364 -1.4323115 -9.285071 -7.6186457 4.637353 -5.0266576 -1.3303791 -4.1040573 4.8174224 7.448525 1.8513513 -3.84978 0.4680114 4.718168 0.14362511 4.042173 -2.1231031 -1.6005588 -0.8722975 -11.15933 -6.4219933 1.1626917 -2.5302315 -3.5771387 5.777325 1.1295887 -3.6025844 -0.9410982 3.4970255 8.593227 8.793094 2.8452678 -4.4411645 0.9127816 4.7507987 -11.467929 0.10936025 -5.294589 -6.478034 -5.4480023 -7.7549863 2.8992274 -12.092755 -2.6093926 -5.1418056 -0.8212347 3.2788203 6.5092206 0.148299 -7.665573 -0.5234963 9.706117 14.924065 -8.952579 3.3556259 1.7353745 -1.6797132 -5.5022917 -17.352623 -9.163653 -12.847847 7.748274 10.178031 -9.679387 3.0074973 -2.132893 8.706031 -1.2525728 -0.8174732 -3.2124696 17.25624 -5.7088346 3.0772963 -9.200169 -0.38199162 -6.035519 2.1976068 10.292236	Emetine dihydrochloride hydrate is a hydrate that is the monohydrate of the dihydrochloride salt of emetine. It has a role as an antimalarial, an antineoplastic agent, an antiprotozoal drug, an antiviral agent, an autophagy inhibitor, an emetic, a protein synthesis inhibitor and an anticoronaviral agent. It is a hydrate and a hydrochloride. It contains an emetine dihydrochloride.
92253	6.126951 6.1834664 -2.3471906 -5.940057 -0.3130451 -1.0328277 -5.877392 4.242184 -4.421563 2.615173 6.6498055 -6.7172365 0.53762966 5.4740086 -0.2786091 -2.5556824 6.3041844 0.7977248 -5.2523932 3.509179 -3.4271042 -1.3747718 -4.256788 -4.9630094 -0.89222026 0.91051185 1.7847687 8.014788 -2.84486 -5.4517856 2.0277233 0.55405533 0.42831105 5.772977 3.3317027 2.9280918 1.7819306 3.7154706 -0.94000417 1.4687041 -3.1287715 0.28941098 5.746794 -3.019467 -2.9795759 0.52773356 4.304055 -2.6553037 0.1382688 3.1454635 4.829585 -0.061254516 0.57486767 2.617796 -1.2714355 -0.39683282 1.1137902 -2.0479624 -3.36086 -0.4980115 1.9815888 -2.7824974 0.68914974 4.1347666 -1.3220959 2.216343 -1.4239863 1.6365893 0.502118 0.6237303 0.35318032 0.9893271 -3.577211 -1.498301 -0.7292785 -1.2687926 -1.5825176 5.442624 5.8146095 5.7144074 -3.7712839 -3.30619 0.36265838 6.524554 1.0385202 -3.7628596 2.0502422 -1.7147373 9.5077095 -4.858941 -0.54487765 0.122973755 -1.752476 2.911914 -1.102118 5.047753 -1.0897633 0.5592564 -2.3167672 2.685949 -0.8400205 -5.673202 -6.1756916 -0.13295066 1.294388 1.6267596 -1.6621678 -5.3129478 -0.975814 5.519967 -3.546491 -0.39043814 -1.926911 -0.6145903 5.2659283 -4.7721844 2.376185 3.0555246 2.5519543 5.9521995 1.4830859 0.92604417 -3.327978 -1.1449488 5.8906937 -8.229818 7.564439 3.473705 1.7469933 5.036636 6.3184385 1.0563836 -9.690702 5.9023094 6.4835296 1.0490681 1.8838874 0.86174893 5.8304243 6.442596 -1.2718138 -1.4831715 -0.8288246 3.015041 6.251137 -6.839957 -4.737335 7.7602205 -4.826656 1.937384 2.08558 -0.7903764 -6.1757045 1.2380692 -1.6352167 -2.1553478 2.7044916 3.3885028 3.6377013 -4.5356965 -5.281788 -1.6325042 -9.285448 -4.211642 1.0816588 -4.6352277 8.178556 6.2901692 -3.2197254 -1.0006951 -1.6525334 1.1908972 4.256294 -0.7593418 -0.31960025 -2.5217133 3.321872 5.6712394 -6.8142076 -2.1610742 5.6120844 1.6465069 -3.1067984 2.6168015 3.5912879 0.95622176 -2.2793267 1.9938221 -2.605333 3.396907 5.3940434 1.9435774 0.728223 -3.1359804 -4.113492 -1.2676282 -1.0386097 -0.7253536 1.541943 1.4479631 1.9593968 -4.786193 0.7135267 3.1370983 0.24107294 1.6402516 1.7225206 -0.13546787 1.644183 5.423676 -0.3786459 2.1008399 1.2178355 0.8793002 3.4416614 0.5862693 -2.6487594 -1.9388478 -0.7651277 -0.7049114 3.4298563 -2.5851452 -6.0140543 -2.4919338 -5.8509135 -0.54365027 1.6152831 -2.5498347 -2.0208697 -0.08751359 -0.6097136 2.7655983 -0.59591717 -2.3067741 -0.29218408 2.6240463 0.5578468 1.5113066 0.3165439 -1.2708786 0.94725466 -4.6828628 -3.817312 0.04110147 -2.6592755 -2.1114812 3.832093 1.2424005 -5.215949 2.8654933 3.9140527 4.575362 4.7470937 -0.85633683 -2.3913875 1.2876116 3.989574 -3.6209526 -0.19607145 -6.467084 -1.6022525 -0.3615228 -4.252513 1.6848885 -3.6915271 -0.46220607 -1.0046589 -1.3778089 3.3990958 2.7576427 0.07657078 -1.5879738 0.7390334 4.3704615 6.0368924 -5.129977 -1.3935101 1.1351374 -1.0892135 -1.721302 -7.313978 -4.405387 -3.7735054 2.4674208 3.0717769 -2.8834014 0.81162596 -1.7282248 4.052044 0.49610218 2.8737035 0.09536209 7.407701 -2.754008 -0.36602217 -8.016183 1.057289 0.031435423 -1.1295447 4.3738613	Levobupivacaine is the (S)-(-)-enantiomer of bupivacaine. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It is a conjugate base of a levobupivacaine(1+). It is an enantiomer of a dextrobupivacaine.
1028	0.42512128 2.9507492 -0.2746813 -0.381154 -3.7226636 -7.8424892 -1.9769715 1.3694429 -0.035741687 5.6081724 0.45076498 -3.4022422 0.3261649 0.014161281 2.721508 -1.636665 3.5440311 -0.805282 -6.605818 3.5895243 -3.2520902 -7.4911156 -2.8816762 -2.5186 -1.5407864 1.6985805 1.0326227 3.5888622 -1.1278795 -4.8738422 -2.504706 -2.7462132 2.0279377 4.7660823 2.9510694 2.3748846 -0.8150387 4.7990546 1.832434 3.8486323 -3.201156 2.6605914 4.2339005 -2.354616 -2.3333356 0.020047702 0.7267081 -0.21576697 -3.2997932 2.835741 5.5741615 -0.7311238 2.9799283 2.1953764 2.723412 3.4612064 -0.6799923 0.3886757 -0.31096825 -1.450486 4.6467557 -3.6526957 -0.87427217 3.0868125 -4.4029827 0.8023098 2.265641 3.1217673 0.9474357 0.02688457 1.4552461 3.70306 -5.420776 -0.33461517 0.37567216 -2.786897 -1.213026 1.6395881 0.22507492 3.8745213 -2.4093 -3.7287319 -1.1400669 3.3401785 3.4994576 -4.621258 -0.24621658 0.7660853 1.4539882 0.10221879 1.4702092 -0.43013877 1.0407631 2.4825118 -0.17562069 1.7733415 0.9053913 -2.3958588 -5.117966 -2.8637886 0.76740474 -1.9273517 -4.599108 -2.2749996 1.8928262 -0.5038259 -0.97643507 -2.2306685 -1.2984143 3.4500892 -0.6606896 -0.9397898 -1.9980975 -0.004558176 3.9724226 -1.0040598 2.069072 1.8642479 2.9690418 2.6068861 0.42128938 -0.7432356 -3.1194437 -1.7058638 2.4077444 -3.8135362 5.8697376 4.36416 -2.7980227 3.1595135 2.5787616 2.7502642 -5.772055 2.8123417 7.0256877 2.195775 -0.20412508 1.2037715 6.895907 2.9035573 -0.6203648 -0.73025006 -0.5329066 3.5450063 6.606835 -6.2074695 -3.2561276 2.2297862 -1.0683999 1.6972896 1.1373923 -1.860285 -5.2316303 0.16992506 0.5090716 2.2274609 6.666608 2.9542608 3.8356047 -1.4279505 -5.317504 0.6715804 -1.2083523 -2.257365 0.027525738 -4.0979915 8.39945 3.7516305 -6.4263544 -0.5276041 -0.12230216 3.345797 3.411643 0.18564379 1.8890569 -0.90898186 4.7390194 3.8354309 -2.490881 -1.2302955 2.6656117 -1.0368494 -5.752709 -0.1690885 3.6270034 0.39085925 -7.051339 2.0523605 0.71610117 1.2095718 6.1691303 2.9174974 1.6130521 -1.2268463 -1.2847477 1.0840814 6.6295633 1.5652579 1.3520955 -0.15139252 -3.1249027 -2.3186605 1.4826864 4.490009 -0.9822148 -0.6017829 4.125575 -1.4188226 3.328521 3.8137302 0.093578964 3.1319723 0.6048993 -2.1455746 5.3986545 -0.60326874 -5.0749373 -1.4950398 3.6337442 -1.1746652 1.56853 -0.041258983 -3.4383595 1.9756697 -5.4358907 -0.9897873 -1.4260396 2.476408 -0.5186213 1.5734847 2.844097 4.4707804 -1.4035887 -3.0445035 0.09222725 1.4224144 2.9723644 -0.91976964 -4.3615303 -4.296179 -0.27109796 -0.016415015 -3.4330962 1.6481698 -1.4029815 -5.2692657 -0.96368605 -0.28201407 -5.4123497 -3.0555322 4.1817093 2.270082 -1.8183184 1.969384 1.2562969 1.6195723 3.2874434 -2.4973528 0.9035399 -1.9263315 -2.3853507 -3.793314 -1.8227805 -0.22083297 -2.5261676 -1.326681 2.4834843 -1.9207484 1.6328354 -1.913108 -0.5484124 2.517124 -0.3133523 3.7296705 4.2748876 -0.6476191 -1.3002166 0.52237254 -1.5768282 -0.86049527 -2.572372 0.37529182 0.822881 0.033753753 1.5005064 -1.5032921 -1.012553 1.8714553 1.2461017 0.6432909 4.5432906 -2.4201827 4.9589133 -1.6059116 -1.0209193 -4.602923 2.940587 -1.9656289 3.707087 3.2715323	Prephenic acid is an oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a prephenate(2-) and a (1s,4s)-prephenate(2-).
16727451	8.866847 8.674106 2.0204763 -5.60429 -7.605172 -9.253231 -7.0172586 -4.0264006 5.5617228 9.760608 11.29407 -6.431256 -6.2313385 13.887151 3.241475 1.9371755 20.828611 -2.5761554 -15.022604 8.559535 -3.0237284 -16.754782 -13.242723 2.4313185 -11.7261095 0.6243697 -0.56366634 16.63658 -0.6816768 -7.4303694 3.4986713 0.46309483 -2.3578126 9.033864 16.036135 -2.5856824 -2.0165682 11.676348 -7.71553 -2.4914825 -10.849711 6.2604375 17.258022 -3.1686406 -0.28116167 -1.7670424 0.9795553 -0.9477777 -4.383778 4.3612924 8.200779 -9.134997 5.3471165 -3.3841035 2.782565 15.613398 -6.311749 14.425182 -4.0278244 -1.5580598 13.196652 -10.365278 -5.0301976 22.777025 -6.2420683 -6.7818727 3.4156682 6.283623 1.5349884 -5.3947487 -11.187524 1.2201471 -10.818059 1.0154157 7.9208198 -3.3713608 -1.4815493 16.454082 5.571778 7.8848248 -5.5306516 -2.0561743 -1.0768794 14.626207 2.242088 -12.979882 8.5601635 -6.144027 16.64983 -6.5046988 7.14874 -1.295604 -7.619788 1.7820728 -6.3303566 9.329314 -2.162135 5.783965 -7.607353 -1.5000114 5.384638 -12.077378 -13.194671 1.9881792 15.044002 7.122896 -6.146568 -10.968933 -9.005217 13.079585 -8.822725 7.7120395 9.966521 -1.6685252 18.865295 -9.95224 -2.4988868 -0.7675404 8.3080635 9.976358 0.30847022 5.6441555 -7.8548117 1.1810608 11.774225 -16.263302 11.60875 6.63395 -6.629266 11.452279 -2.3543978 2.6267328 -16.063023 6.534012 18.112988 5.4038267 8.1524315 2.7307067 13.6650095 9.873072 -5.489221 -0.8403202 0.4486867 1.6594831 1.623455 -6.277157 -12.152107 10.11403 -5.6734343 -1.3495778 -4.9636817 1.7294518 -8.434965 4.6314616 5.423892 2.5242352 7.403221 6.4127593 9.437725 -5.681976 -9.667903 0.2483365 -9.202273 -3.0515392 -15.130399 -2.0215018 21.702377 3.6533725 -11.083337 -7.1170096 0.2988417 9.225391 4.178118 -2.553144 -6.139425 -1.3874382 -0.37855944 10.606844 -3.759758 5.004397 -9.424326 3.9871552 -13.334892 0.9708234 6.100243 -1.8440121 -6.065208 2.3439672 2.0977218 2.6096578 11.488174 4.739457 3.2799883 -7.743326 8.000166 3.9890943 11.61943 -2.430522 3.6022174 8.082976 7.2994585 4.3566275 5.0939064 11.181685 9.960632 4.864345 8.342295 0.09180226 4.8088264 10.998538 3.9545505 -4.0031633 -8.7766075 -11.28862 3.768716 3.1928532 1.611846 -3.1430788 -0.86194307 4.469896 7.074941 -9.111237 -1.3606726 -1.7111994 0.9210869 -12.290813 -6.3704076 1.5579164 2.7450886 9.361033 -0.45772997 -2.815046 5.225386 1.1884102 0.19721292 3.0897956 1.3721569 2.5486307 -7.1972294 -12.545161 -5.279597 -2.7655182 -9.705014 3.3359776 -6.663782 -4.5646377 -6.066826 6.206156 -5.8593035 -8.52615 4.61961 1.1390734 -3.014621 6.27937 0.52982265 11.501709 4.1304793 -5.0718884 3.3294225 3.796735 -13.443416 0.7303726 -5.950166 -1.1468583 -5.5468044 -8.55946 3.1314225 -2.3134956 7.2298994 -3.9794788 1.9803704 -5.508878 -8.3399 11.215627 11.5020485 0.098815545 -4.6192245 1.4702705 -7.3517747 -7.2334347 -15.022895 -5.256813 -2.3118734 3.2128022 -1.4913418 -10.627604 -16.873016 -0.41088527 13.7548275 7.176361 5.3139577 -8.570616 24.195417 2.8559935 -7.138321 -18.973671 3.0926006 -5.072692 6.8819594 10.830849	Cevine is a steroid consisting of cevane having an oxygen bridge between positions 4 and 9 and carrying seven additional hydroxy substituents. It has a role as an insecticide. It derives from a hydride of a cevane.
72551535	7.764097 25.92333 4.8841877 -10.215027 6.490536 -28.225468 -6.3536654 15.700388 -1.5161023 17.804691 22.589943 -19.032122 1.0219018 9.792697 7.0867333 -9.835385 9.892772 3.7225807 -40.979164 16.256756 -20.677488 -18.795103 -17.649277 -22.623142 -19.960173 10.875431 5.596089 25.323616 -10.22373 -17.55429 0.84948254 -4.0437064 0.08519551 18.82946 28.38754 13.011797 2.939656 25.77544 -0.8104205 6.991735 -11.492377 -5.609323 -7.012913 -8.59328 -25.423397 1.5608885 6.605942 2.1736057 -3.8705804 14.562205 25.747105 4.1832576 17.046825 14.49239 20.328348 -9.715416 2.0701659 0.77560425 -7.805474 -16.642838 4.7399025 -19.944202 11.877801 25.60332 -1.9139585 -0.46517146 7.303452 1.2981219 8.07111 -2.3008502 3.161148 6.112702 -23.369604 11.5742655 -1.4197836 5.834336 -19.167318 15.5740795 8.657232 8.076741 -12.099694 -8.238682 1.4178094 16.578821 4.049908 -4.045391 12.592195 6.1228204 24.794283 -16.124166 -2.6851547 0.54909015 13.153425 1.3220228 -7.2635083 -0.9311508 12.9989195 -1.8293791 7.5541043 6.741528 13.858023 10.459392 -15.980945 -3.080784 -6.186524 1.7073302 0.4322474 2.2884245 10.285901 27.47039 -21.541426 -3.0271294 -20.141388 -5.9955072 13.412464 -1.9372127 -8.515587 8.015617 17.903643 19.792713 26.716646 0.00775858 -24.048292 0.25774163 17.361925 -34.12994 35.064816 25.24395 -8.4009495 27.525896 20.802946 -4.7593637 -21.098948 21.345932 32.53455 -3.9673667 10.252095 0.91627467 35.448326 18.088749 -4.8884807 -5.7952256 6.5842123 19.97453 33.956234 -33.43643 -9.339397 33.009388 -29.79313 3.4253564 15.9515705 -1.543197 -30.967505 6.5989094 -10.149484 7.5110617 20.718649 27.51802 34.05519 -13.966414 -21.07581 4.9962864 -23.691622 -13.678036 15.57591 -9.570404 32.36891 18.645935 -17.535624 2.0802155 6.8304214 17.666782 12.23441 -4.1576533 0.96804976 -4.6741843 33.34591 11.769854 -8.416413 -9.343994 1.5875754 -0.5802562 -10.064825 -1.9752216 21.13456 3.8065493 -4.846665 -5.300954 7.298857 4.1939936 16.715433 19.920803 3.1282525 -5.898097 -2.7216833 11.999035 6.6994405 -0.2784909 1.7498642 0.08100574 -8.216433 -9.25284 14.169263 15.567502 6.3651667 -1.5708711 2.725972 -7.5268555 14.036183 11.386008 2.3352902 6.5230546 5.9647717 -3.2893066 2.662122 9.896078 -5.770865 3.85692 17.170465 -5.6332264 -6.690216 -1.6648892 -11.392411 11.122878 -29.475382 -6.6882586 -12.46574 1.0701207 -2.4986436 3.114273 3.1737719 13.850992 -7.9436026 -9.528626 1.9667759 1.8297435 25.48045 -5.4927945 -9.636092 -9.399009 3.8937867 -1.2404542 0.7138873 -7.4437475 13.293882 2.1407042 -0.7371599 -9.483127 -7.2877874 7.74885 20.823156 9.581008 4.2967105 3.1850693 0.021583274 3.9838803 11.662472 -22.920181 -12.251977 -6.044346 -0.16198134 -13.072626 -7.16095 -5.912459 8.782722 -2.4130008 13.368591 -0.95363396 15.645942 -8.532356 -3.7349026 3.534321 11.161557 -1.2277197 21.16813 15.774936 -4.834086 -12.848654 6.6195436 -1.8402512 -3.7595162 -2.0754316 -9.976408 2.6218922 18.349972 -4.1892443 0.82292736 -9.384325 14.009447 -0.22417048 16.88874 -3.1162612 18.957684 -7.4906535 5.283813 -20.05527 -0.06573709 9.116048 7.335428 9.0972185	(3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA(4-).
7000160	0.7150302 1.0671024 1.6119658 -1.2153436 -1.2153279 -3.1284013 -2.769375 0.021229744 -1.4967966 2.3723238 2.889699 -1.8893137 1.2576383 -1.4660689 -1.9410316 -1.7569803 -2.045887 1.452836 -2.714137 0.6176907 -2.2310266 -0.9064473 -3.583476 -3.1739388 -0.8639637 2.0305552 0.11808045 1.6849623 -1.1810716 -3.1506996 -0.6961243 -3.4325578 -0.85924894 2.173956 2.5475488 -0.40130064 -0.6603795 2.5942836 1.0214779 2.2623043 -1.8287588 -3.7187104 0.5559349 0.41453326 -2.378612 0.29025164 0.29634398 0.3365022 -2.807196 0.53375465 4.4462457 -0.24680598 1.7977765 1.6653637 0.31556606 -0.74952674 1.7431201 -0.40327543 -1.0129114 -0.3503562 -0.9403688 -1.7197232 0.1417433 3.0650475 -0.4050834 1.5514557 0.8091403 -1.6632874 1.1254025 0.010060579 0.7691749 2.530823 -1.4162241 -0.76184165 -2.9289026 0.4421021 -1.5852795 -0.14570288 -0.62856525 3.2628536 -0.8722569 -0.9583124 -0.37949798 3.2872367 -0.48495498 -2.3324828 1.8182168 2.4781814 0.6221545 1.8480614 -0.2779082 0.05946912 -1.1940491 0.0059509277 -2.7907412 1.256332 0.16880426 -0.907799 -1.1720767 0.6422632 1.8802726 1.280219 -1.2876747 -1.0160336 -2.0224438 -0.12096389 0.8568972 -1.19156 -1.1613032 2.0991378 -0.5184545 -1.6815842 -1.4474629 -0.5892378 2.360606 0.61600745 0.2137643 0.26034123 2.1845872 0.9136375 2.363247 -1.35278 -1.9590768 -0.60542494 0.36181796 -2.3206263 3.0729306 3.5071063 1.1896851 -0.08910547 2.3834658 -1.3465774 -1.1193666 -0.040532067 0.6603818 -0.1363906 0.9571787 -0.5335844 2.9276211 -1.5245681 -0.24625082 0.659295 3.6436954 2.2249577 2.5522213 -1.6637455 -0.1925014 2.4737854 -0.82801306 0.4856366 -0.7526679 0.5434321 -1.6028143 -0.8640613 1.8356104 0.3864369 0.83511406 2.0829678 0.732874 1.8086305 -1.5684736 1.6785142 0.42564195 -2.1719966 0.079289556 -3.3668268 1.9542108 0.7774125 -1.4055841 1.7883506 -0.78211284 1.8761276 0.2502364 -2.1421156 1.2709737 -1.476361 3.6205182 -0.16178524 -1.8036536 -4.1546464 2.0973992 1.4609267 -0.8028537 -0.34550267 1.1415035 -0.0039078146 -2.3655186 0.26189512 1.6966652 2.325888 3.9490857 4.074562 -1.2419307 -1.4324687 -2.721053 0.8120012 0.18769489 1.4865388 2.334042 -0.57867736 -2.0309253 0.61816484 0.6780232 0.5161671 0.6758956 -0.5860546 1.068717 -0.10027399 1.2259661 0.8436411 -0.9514212 0.3635193 0.10660899 -0.56429696 1.7717348 0.8445086 -2.120157 0.27049398 2.019206 1.0313855 0.93513775 1.2265563 -0.45883355 -0.003086917 -3.9329462 -0.18289152 -1.2296553 -1.1922575 -2.4674566 3.1143303 -0.90231574 2.8514016 -1.5059988 -0.6981999 2.6051908 -0.17222041 1.9324569 0.021510087 -0.7598987 0.31960142 2.5226068 -0.2040562 -0.13992009 -1.238815 0.01857084 -1.7704387 -0.71076125 0.9632174 -2.9424129 1.5796142 1.8498292 1.0587032 0.80236554 2.337222 -0.049885318 0.05374967 1.8184286 -3.9877887 1.3946931 -0.78971094 1.0997562 -0.39916974 0.7125401 -2.1028469 1.3812983 0.09840587 2.1303883 0.26167056 3.7940762 -1.1315932 -1.5274013 0.1351177 1.2463207 3.7278903 4.0290027 -0.1889588 0.9691813 1.6660194 -1.9521681 -2.0230222 -1.2626252 -1.889514 -3.4659247 -0.75478697 2.6148052 0.9692868 -0.9800104 -0.10366817 1.4241449 0.4753762 4.889131 2.4599173 2.4359844 -2.036896 0.41796672 -2.1560943 -0.937906 0.7800273 3.3203096 1.0136837	L-propargylglycine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of L-propargylglycine. The major species at pH 7.3. It has a role as an antimicrobial agent. It is a tautomer of a L-propargylglycine.
125468	-0.19402741 0.9245837 -0.9112428 -0.66208255 -2.422854 -3.375814 -1.3353757 -0.56439334 -0.9864585 1.9331791 1.8640822 -1.4661064 1.5925074 0.010894917 0.38232836 -1.0705752 0.89742047 -0.6757262 -2.7239506 1.1039217 0.4317203 -1.5273349 -1.0452242 -2.589557 -1.7544675 -1.1210281 1.9551688 3.4215944 -0.9555981 -1.6506433 -1.0688391 -0.8655486 -0.11883992 1.9911134 2.438438 1.2337139 0.38888612 1.066927 1.5977002 1.0419972 0.493403 1.487625 -0.04858858 -0.5109426 -1.1908575 -0.71354663 -0.6324257 -0.15894172 -0.01951316 1.0745275 2.671541 -0.5339725 0.4458558 1.2875324 1.0958961 0.40029305 -1.1370448 -0.06475453 0.08263432 -1.2442585 0.6211134 -1.1478701 0.097563215 2.7719772 -2.0338159 1.8250376 1.3697996 0.24673477 1.5662788 0.22815242 1.8350947 2.3435829 -3.155166 -0.4392515 -0.87727994 -1.0818346 -3.7866552 1.070343 0.70837146 1.158143 -1.6037395 -0.7273925 -0.52347606 2.505285 1.1693113 -2.0521016 -0.8560546 -0.80693173 1.760725 -0.03205144 -0.5784477 0.51895684 0.9772265 2.0226417 -1.002896 -0.28915918 1.2851975 -0.9433104 -0.8399222 -1.1426562 2.2485719 -1.6733677 -2.0615091 -1.2341038 -0.6571919 0.7315862 -1.4059649 -0.72055215 -0.36190078 1.251385 0.81380224 -0.22129393 -2.4267716 -1.5907693 -0.1475986 -1.1179507 0.12251377 2.4365933 0.68294084 2.0839288 -0.2485236 -0.12901121 1.6392994 -0.33392513 -0.24364153 -1.8680379 3.0323873 1.5310955 -0.8480258 1.1521482 1.1197236 0.2689242 -3.2199228 2.1651661 1.7540586 -0.55180544 -0.15190113 0.71007526 4.1695375 1.6392101 -0.43432254 0.108594716 -1.02345 1.7115467 2.1945312 -5.081001 -1.0918531 1.1612444 -1.0660565 0.26820308 -1.9268675 -0.14866172 -2.832684 1.5760105 2.078466 -0.7077638 1.2703 1.8928337 2.599043 -1.3721821 -3.4414806 1.5347841 0.50622714 -1.6705259 -0.249191 -1.04064 2.851593 2.846967 -2.674435 -0.0031652302 -0.22273488 2.7252629 0.83653975 1.697796 -1.3856809 -0.30303738 2.8294032 3.27286 -0.14180267 -1.5225816 0.7866552 -0.41074413 -2.9033391 -0.24523908 0.66661817 -0.26684377 -3.3065526 -0.04920268 0.51720035 0.69799685 1.6327893 2.3223321 1.5123293 -0.9266519 0.4326208 0.9863812 3.5311973 -0.26193142 1.2361616 1.0255228 -0.75582546 0.5979264 0.11199134 1.9650073 -0.97007585 -0.9884856 1.8936434 -0.7343324 1.7861123 0.91784346 0.19438325 0.2128014 0.8593617 -1.6371145 2.1713002 0.48489842 -0.45655894 -1.605689 1.4262745 0.75533336 -0.2493391 2.1307666 -1.5137732 1.6705736 -2.3399718 1.3261847 -0.893546 1.5334046 -1.0676509 2.130154 0.27770948 1.1150107 -0.7934034 -1.0690742 1.2165885 0.48040158 -0.51966864 -1.5467211 -2.6421788 -1.8315324 -0.5679065 1.6425275 0.18390654 -0.7536102 -0.7682707 -1.01774 -0.9371243 -0.005270079 -1.8714379 -0.14178556 1.352187 0.8924024 -1.1456774 0.64396966 0.10594907 -0.18894991 0.50782114 -0.38899457 0.13110092 -0.12296818 -0.25639638 -1.9153571 -1.2017064 -1.6864249 -1.372215 1.1778756 1.3927842 0.6898825 1.046879 -0.842033 -1.2471077 -0.91601115 1.0557393 1.8202018 -0.8602584 -0.45905757 -0.69620913 0.8090644 -0.34603953 -0.41401517 -3.260166 2.7631052 0.31920037 -0.24733658 -0.14949392 -0.2878723 0.027939096 0.57712567 0.8135051 1.2345707 2.9651034 0.18676063 0.34599203 -0.5969669 -1.0914953 -1.9345076 0.3629546 0.38241017 1.575299 1.4086627	Tiglic acid is a 2-methylbut-2-enoic acid having its double bond in trans-configuration. It has a role as a plant metabolite. It derives from a crotonic acid.
37248	-2.9589097 4.0255065 -3.5636578 -2.3541162 2.7493968 -4.4345846 -9.6254015 0.2456352 -2.3425097 -3.0957847 5.5847874 -4.3890166 -0.18046331 4.22902 1.7355127 1.5550933 1.3061633 1.118987 -10.7756195 4.0476975 -5.581881 -2.8601778 2.572698 -5.0937557 1.3640958 0.46892956 -3.1976495 5.560422 0.4590001 -3.6065037 -2.8521533 -2.7050953 6.9483423 4.9814906 -1.2883848 6.5121527 2.485023 0.3534431 1.5041885 -2.002675 -3.4645505 -2.2822845 2.2072585 -6.942917 -0.99598104 -3.6823392 7.514631 -7.6300936 -0.95677346 2.7673478 4.1995506 1.0109272 6.8903356 3.0170307 0.35135368 4.0109415 -5.997068 -3.7525043 -5.800906 0.33947694 -0.9677664 2.3211994 0.08014997 3.1808848 -1.7328093 1.8359764 1.2564231 3.7325265 -3.2745569 4.3235435 2.513731 5.5835633 1.7960285 -1.964187 -1.7046018 -1.164878 -0.17690074 5.15734 9.369584 7.7175603 3.4668202 -3.2413192 0.29931203 -1.9648745 -1.3150212 -0.9317184 -0.31328613 0.56311524 8.022443 -0.4926395 -0.71897817 -6.4719667 -0.17621052 2.4664125 1.0584646 3.0524342 -3.7540545 2.393993 -7.2064815 0.99654007 0.715988 -2.7609391 -6.090932 -2.5383558 3.1263723 1.2123725 -0.5353765 -1.5915413 1.033488 1.6557707 -1.6113738 -6.4539557 -2.3254082 -3.6970139 3.6640868 -2.9718635 3.299535 2.1459029 -1.779491 3.0413713 2.1972914 -5.957559 -4.1151857 -1.7230415 4.9584527 -2.164257 3.046103 2.4945838 0.43494484 0.04856588 2.8047442 -2.2632544 -7.846935 4.401697 6.6913395 4.8128967 -1.595234 -3.1512268 1.677507 3.1318681 0.24602374 -0.3439029 -0.003658399 -0.38444394 5.273038 -8.958158 -3.6453426 2.630995 -5.977481 -0.396963 6.9187145 -3.8257244 -6.923666 0.9157419 1.9162382 -0.30732882 6.1041694 -1.8925918 -4.562789 -5.1129117 1.6244948 -1.753518 -5.5203524 -1.1508026 3.3232687 -4.1862764 11.124434 3.5592499 -3.3619664 -2.1645243 -2.6300035 -1.2290131 6.7991447 -3.4773188 4.4388204 -5.2602606 2.7701464 -4.6244173 -4.075214 1.1679281 5.315754 1.5510075 -4.5742006 -3.4031184 5.2023525 1.4336092 -7.9360995 3.8396297 -2.3174677 -0.9786239 8.664555 -0.26942143 -0.8456258 -1.6607536 -5.579648 -3.4601166 3.0754921 -4.7691245 -2.202105 -2.5158587 4.3912506 -9.232802 3.7664514 0.49803936 1.3302318 1.5573124 -2.67972 -2.4182918 4.4791756 -1.0543113 -5.090691 8.563804 4.0969377 1.4424675 5.6909885 0.25027907 -2.57172 0.21356189 -3.2533321 -0.8462702 5.2873497 -10.024666 -5.3281503 -2.785038 -2.7835252 0.51508576 5.4125495 -9.169127 3.896371 -4.202206 4.68523 8.13426 4.602142 -0.8125007 -2.0288851 0.651823 0.46007895 1.4913954 -0.9042554 3.7317991 -0.59870017 -7.260974 -1.8921665 4.701847 -3.5158067 -2.649202 6.4991403 1.3112907 -5.6965804 -0.17153245 1.1375028 4.5545087 4.0567384 -3.696392 -4.8896685 -3.1534908 4.114716 0.056892935 1.7946094 -6.361351 -0.15417248 0.44473678 -3.9244826 5.225913 -6.9397144 -2.8729038 -1.9602774 0.68644106 0.5963803 3.9845011 2.53618 -4.150699 0.74319315 8.117553 10.065548 -6.3967957 2.6811664 6.6971583 -2.8566184 -0.27875733 -8.721236 -7.044949 -3.5470278 6.414406 0.57218164 1.3078691 3.6789155 -2.057296 2.753624 -2.2647538 0.31124714 4.6575093 1.9172363 -5.549079 5.4454756 0.54897785 2.341845 4.464241 -0.4523057 2.1926265	2,2',5,5'-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at the 2 and 5 position of each benzene ring are replaced by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene.
86289797	3.019922 4.6028976 1.9598258 -7.3866577 1.1841046 -9.626614 -2.890658 5.363487 -1.8403299 5.210306 5.504361 -8.151038 -1.1867533 0.28642204 0.3742339 -2.1986935 1.827564 4.0785413 -16.925526 3.201871 -6.532053 -9.317732 -2.829303 -15.473771 -6.4902296 8.826842 1.3239156 13.208848 -5.322 -6.132467 1.4582303 -4.476423 0.25183633 8.165148 13.814559 6.543409 -6.075937 17.21943 -3.3183258 6.1070175 -5.960965 -7.660514 0.0037951022 -1.0624062 -9.333019 -0.40615538 -2.5664897 3.280702 -0.7553713 11.487533 8.619638 1.6485002 8.084628 4.006125 8.121929 -6.500584 -0.89752984 3.187087 0.8246407 -3.1104634 -0.8294177 -11.237231 0.050743096 15.157222 4.189685 -0.76182467 0.015433714 1.1307684 4.0141273 -6.919502 0.7751745 -0.28295636 -8.064971 7.728233 -1.5024347 -1.6399623 -7.152031 10.528657 2.3440187 3.6659012 -11.45713 -4.198955 0.33769944 8.218068 3.8802443 -2.6179821 3.1611714 1.9464481 14.329099 -7.5499864 1.9467897 6.137485 7.0620456 -0.8284704 -0.9131243 -3.1544108 2.618283 -1.5982883 4.678066 5.9491353 8.397869 3.4359875 -8.31267 -1.6932511 -4.201264 8.10124 -0.028924275 0.45613638 4.079523 11.152763 -7.0978103 7.0619574 -6.630474 -2.6783085 6.9709716 -4.921458 -3.3410897 6.5430446 9.299119 11.987743 14.143076 4.373433 -8.726936 -2.2957232 6.2009344 -21.93674 11.737776 12.251429 -5.0898423 8.185106 10.049261 -7.604564 -9.354346 8.693476 12.847166 -1.002531 7.2337565 2.1029522 16.686533 4.7297916 -8.59341 1.855759 0.7859624 5.7157087 15.861485 -17.06194 -9.328875 16.880144 -12.102023 1.512904 5.2419305 1.1144991 -8.181991 3.254026 -5.6208725 5.8979254 10.6814165 12.866894 19.785421 -3.1037424 -15.770764 2.8299012 -7.4319186 -6.8313675 8.023025 1.1594487 13.104976 13.979172 -7.7479362 6.3138266 6.363568 12.21767 0.048097506 0.3754164 -3.4532342 -0.78012526 17.278316 7.9248867 -13.144834 -11.812716 -0.98024344 1.0338627 -9.097014 1.0427458 7.638918 3.8010433 -2.7103658 -2.744237 5.3596826 8.406286 5.395791 14.475389 -1.4804597 -0.014186382 0.45932117 5.0968285 2.6215985 6.5244436 7.1782074 3.3755035 -6.626689 0.0053002834 5.7581377 7.425361 3.5857306 -9.06336 0.33402377 -1.3281194 -0.33845448 1.5310022 -3.2378721 -1.2101436 2.7132714 -11.74133 0.2437798 1.0324095 -6.087768 -2.8616154 8.31101 -5.6130767 -3.6590977 6.2398243 -6.292715 6.968174 -18.808851 0.22476232 -9.038435 1.2461838 -4.0844173 8.46394 0.76633805 2.8075736 -4.059033 -3.2571974 -1.612863 0.021589518 14.372309 -0.005763203 -9.140718 -2.3184848 -3.04457 -4.349901 1.8782359 -2.0356176 5.380837 4.843908 2.5719953 -3.881218 -4.6197395 5.995994 7.8419337 -0.09496114 -2.949078 4.4430175 2.9794085 -0.89840984 7.573616 -12.5914345 -8.715868 -3.5649092 -2.4265227 -7.0061927 -1.2972002 -4.821407 4.9382515 -1.6768937 4.544183 -6.5875854 9.652403 -3.5110297 -6.275542 -3.588616 1.8615047 2.014239 3.8470142 15.029679 -4.8147526 -6.7965364 7.532866 -3.3386471 -6.2338605 -1.7645743 -1.8132935 -2.7090263 8.599516 0.4121531 -0.91222113 -2.4094005 10.000607 7.3453074 7.0608954 -1.1001174 10.405274 -0.30187982 3.980074 -10.902241 5.7207994 -1.8837305 6.256597 7.0418096	Oscr#37 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-21-hydroxyhenicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-21-hydroxyhenicos-2-enoic acid. It is a conjugate acid of an oscr#37(1-).
52921675	10.624453 21.217907 7.3272843 -8.991521 5.7303734 -24.538147 -6.751788 15.915485 2.6352687 15.004677 21.269844 -13.6451645 1.1142448 8.382107 6.711242 -12.47023 7.402294 0.1132233 -33.19 12.749529 -20.714022 -18.651617 -18.019545 -17.123432 -18.42282 6.8536663 6.2914057 19.36814 -9.378389 -16.95675 -1.6226526 -2.5385573 0.8657018 15.927426 22.64745 9.516893 5.2024918 17.743856 1.1948481 5.1811724 -12.07598 -1.3563967 -3.9534912 -8.249967 -16.58351 3.4722226 8.133098 -0.9822535 -4.499296 5.533134 23.432072 -0.029283702 13.336938 10.769476 16.89875 -6.0904384 1.6624764 -1.733862 -8.357941 -12.746011 6.161204 -11.156775 8.0388 13.893001 -2.3131928 0.24449041 8.5054035 1.2650447 6.920601 -1.3496373 2.825333 6.348217 -21.042374 6.271326 -2.8610425 2.8453414 -20.306686 8.800724 7.1323686 7.281562 -8.789869 -9.802546 -1.3905752 10.133902 2.5426521 -2.7018528 9.870515 7.1933966 16.94724 -9.228201 -2.9542038 -0.10649589 7.5450783 2.602121 -8.833864 0.57721555 14.515793 -1.9235926 5.0263276 3.7580383 10.312676 8.06863 -11.132316 -1.3290625 -3.379973 -1.28662 0.8493655 -2.755377 8.265465 21.271435 -18.760826 -5.4828086 -14.124362 -4.653653 14.997091 0.46303615 -5.4919333 2.3967547 15.209401 14.245747 21.859991 -4.5621657 -20.70518 -0.2169512 13.586097 -26.740705 29.676134 17.259758 -2.9297943 22.063356 13.473168 -1.3204722 -18.43781 19.098558 25.255032 0.6364245 8.389552 -1.064921 27.527304 17.124317 0.1136871 -5.919828 4.687812 16.440779 26.972263 -24.716867 -5.2483854 27.02078 -22.196331 1.1710985 12.699229 1.2778692 -23.264566 2.0484805 -3.8995252 2.917025 15.305896 20.73004 24.082174 -11.10868 -15.213976 5.0190015 -18.812119 -11.244253 11.83558 -12.110556 26.030289 14.362459 -18.794819 -0.59674007 6.4912977 14.926173 9.911855 -5.407299 0.4421231 -5.5495167 24.677551 9.691198 1.1269209 -5.6545296 2.5300548 -0.24198613 -8.6781 -3.8741708 11.702033 0.67372435 -4.5081477 -3.3171632 2.525779 -0.16696605 14.204975 14.628392 3.4236784 -3.578938 -5.352781 6.163805 5.5107327 -4.396628 -1.4244179 -0.5706919 -7.2117085 -9.715108 10.597872 16.59913 2.076248 3.4399972 3.4551811 -4.7415214 14.412925 11.928194 1.1676235 3.9734807 2.1773212 2.393795 0.92594844 9.057756 -2.7267146 4.9943047 13.134513 -0.38832557 -2.699276 -5.1840568 -10.484108 7.532544 -17.682259 -8.7502 -5.1668534 -1.1814716 1.3428994 -1.5793959 -0.6450882 13.92815 -4.214791 -7.411436 2.1577754 0.6419618 17.811039 -7.1135416 -3.0529191 -7.4535737 6.2002616 -0.26859224 -1.0816109 -8.235334 11.746323 1.2358238 2.2632923 -5.1223903 -3.998534 1.5118027 14.60412 8.077653 6.5050917 -0.1632485 -2.0466185 6.4825535 7.1444736 -18.372734 -6.0964475 -5.939784 0.44608346 -9.019455 -4.319332 -4.229045 6.6996474 -2.3670244 8.621643 4.152133 11.370029 -6.088486 -0.5236936 4.9708834 14.603116 -0.07050003 20.537872 6.653229 0.20157799 -10.735773 1.9951116 2.9568439 0.4309324 -4.3913555 -10.7069 1.7242278 14.168743 -6.48044 0.36023068 -8.487964 8.724917 -2.4881675 17.430315 1.7187288 14.157798 -6.3109207 4.3414564 -15.56953 -4.0279593 10.404024 6.1186004 7.8001146	Trans,trans-octa-2,4-dienoyl-CoA(4-) is a trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-octa-2,4-dienoyl-CoA; major species at pH 7.3. It is a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-) and an acyl-CoA(4-). It is a conjugate base of a trans,trans-octa-2,4-dienoyl-CoA.
16061129	4.3418636 9.795073 0.69642216 -5.6792226 -3.0776463 -6.0905395 -6.897332 1.2984191 -10.853519 7.726027 12.597888 -6.386805 4.988402 3.742286 2.945498 -4.0325303 6.3980975 5.5279284 -13.527935 4.2961917 -1.4151683 -2.8627713 0.2123831 -8.320115 -6.626443 4.9142976 4.1977205 11.784291 -5.128087 -6.5890913 -0.43209913 -4.950906 -4.289079 4.9151864 14.151076 8.02858 0.5415602 6.989399 -0.016687006 5.103395 2.1040199 -7.035588 -1.5013651 -0.48858434 -8.141233 3.7474718 -0.19145906 1.5971555 -3.2252922 3.211025 8.021123 6.299233 6.3174057 5.9685407 1.3341144 -4.434277 -2.7563162 1.8007667 1.291296 -5.2990975 1.0401258 -8.907678 -0.8723832 10.693836 2.1353521 0.6923331 3.3360915 0.10788682 4.8137946 -10.263592 6.1543446 -1.0191692 -4.8773856 0.54259133 -0.9796562 3.2174726 -4.6457725 8.187727 4.363812 3.203991 -3.4566512 1.2888588 2.9072583 11.082051 2.112527 -1.7864047 -3.2599487 -1.6121978 10.258084 -7.4987006 2.9988403 2.2973597 8.152198 -2.473216 -2.161861 1.0764165 -1.6338713 0.91099185 -0.3854695 2.9534237 4.500665 -0.27855015 -6.1120405 -2.1257133 -6.053661 5.8708014 -2.7009165 2.2032092 4.0991583 6.070054 -5.02066 -0.40679023 -11.592525 -6.0863547 -1.5897642 1.7070056 -8.479745 8.533885 5.6832085 9.395375 12.435073 -0.14665568 4.3337135 2.0076694 9.487106 -17.438675 9.451687 12.890854 -6.173074 9.28579 9.38298 -6.071795 -4.5764194 1.7753061 8.248036 -5.792164 2.8436244 -0.09733535 11.954266 4.1372647 -1.9366269 0.34846002 3.6460712 5.349204 8.400451 -14.839746 -4.001046 8.351712 -7.23873 -1.8936261 -2.0486608 -3.2948737 -11.000871 3.381563 -0.6569098 -0.16379876 -0.99744797 8.945268 13.5198 -3.069977 -10.460951 7.387937 0.29303473 -4.6972795 9.161256 1.0583165 2.8774781 9.844167 -2.535356 4.7733088 -1.3127104 8.538805 -0.5126572 3.569931 -1.4994713 3.4541698 12.067026 3.3079848 -5.4376545 -4.275367 1.3655018 2.3249288 -6.9098134 -0.5959307 7.1428375 2.7585642 -5.346095 -2.4150643 3.9328544 6.646568 2.8576941 10.426811 1.9810368 -3.335641 4.3742137 6.701063 7.770688 2.998751 6.3918405 2.3772507 1.8695446 2.6820748 1.3628664 -1.0425686 3.4583356 -4.53558 1.1858475 -6.6477933 4.702057 -3.2923536 -1.7177532 3.8598037 7.9679184 -8.500545 5.2172246 -3.897232 1.6838577 -7.6639643 5.741773 -4.2001467 -3.2688196 9.497829 -5.404305 4.1057215 -14.747775 4.9708767 -8.616856 -0.46992058 -4.2063427 5.836977 5.288168 1.7879653 0.6609735 -5.015837 3.7654161 -1.4700466 7.6051593 -3.968011 -8.282896 -8.757447 -3.9551399 -1.6840641 1.6605582 -3.7204611 0.16981445 5.211864 -3.865435 0.063777834 -4.747132 11.021544 8.987536 2.5076177 -0.8915874 2.6233206 3.8826208 -6.447161 10.446476 -0.85637224 -9.440522 -5.700045 5.4238977 -5.307178 -4.8986745 -4.2650666 1.2644004 3.42565 9.458508 -3.419985 8.300835 -2.5904112 -4.714617 -1.9522384 -0.47749293 2.0153708 -1.3117319 12.358147 -0.62001866 3.238464 7.1537247 -4.9656587 -8.045443 7.8333306 -2.927764 3.6460204 7.268395 7.21386 0.5391254 -3.5005538 7.7620244 7.6922035 4.7937384 1.2943394 4.730264 -2.0112057 2.5725982 -0.5158059 1.1822647 2.0350711 1.9488233 1.3914523	9-HEPE is a HEPE that is (5Z,7E,11Z,14Z,17Z)-icosapentaenoic acid carrying a hydroxy substituent at position 9. It has a role as a marine metabolite. It is a conjugate acid of a 9-HEPE(1-).
5281247	13.451647 9.741431 3.103269 -10.530612 -13.237274 -10.606887 -11.151087 -1.1700513 -6.23771 17.300034 28.322926 -9.671587 8.617086 11.954936 10.423509 -9.1870985 23.283081 -2.0340667 -23.19212 6.296408 2.7458484 -19.145983 -9.540447 -6.305392 -15.30928 1.7808416 12.343272 27.213896 -3.8478754 -19.155571 -1.334794 0.6112709 -6.609076 9.76492 27.082047 6.8212895 2.3071363 4.6702952 1.4017394 0.43697792 0.7538382 3.8851516 12.1396265 -8.292807 -1.3824253 8.829308 -2.8281033 -2.2712972 -3.7843874 -2.0713637 15.198259 -3.1334345 4.3192663 5.310291 0.41181135 9.462429 -7.8440046 11.272444 0.43448493 -6.5053277 15.432346 -4.3053546 -6.2423077 21.461702 -7.891568 -0.5281867 7.91313 6.2823467 4.757412 -14.578368 6.1276803 -0.4917993 -22.438557 -1.393738 -1.0389991 -2.863369 -12.192881 14.242552 9.777389 10.617649 -7.111688 0.42551807 -3.155677 22.167532 1.9978869 -5.955205 -7.248962 -12.794665 14.022436 -4.6706853 6.1530256 -0.17799698 4.4364824 4.2420053 -3.3180423 6.9669585 2.0848684 1.5216455 -10.371656 -2.7798164 10.6286955 -13.88693 -9.913654 -1.005959 3.6547806 11.726753 -7.461714 -6.939902 1.3297223 10.487852 -8.819249 9.097864 -10.334105 -14.428704 7.6335692 -9.862516 -8.883946 9.08356 9.634008 19.692726 10.71261 -0.69014466 13.876396 3.0562642 15.267852 -23.230188 13.559183 9.216888 -6.5412574 13.990818 -0.037429567 -2.015739 -19.55395 8.448237 15.114444 -2.3283188 0.52934307 -2.3281543 23.948612 18.028566 -3.2931342 -0.037856214 2.8144927 7.0806146 8.8113 -27.722843 -17.700813 11.119585 -7.0489097 -8.524411 -12.691447 -1.1687479 -14.877504 8.982731 13.040965 -8.709263 -3.5904717 12.958723 17.61115 -9.864413 -12.262395 10.252662 0.4845668 -5.1598096 -1.0662014 5.1321507 11.988525 17.539314 -15.605437 -5.223476 0.3516879 21.758318 -1.8662062 6.4262075 -9.377358 0.13546689 10.130557 11.208155 -2.6780355 0.17819689 -3.048579 -0.36369175 -18.414658 -1.4644243 1.3730073 1.4861076 -19.989729 3.9466305 -2.628362 -0.13830194 11.645554 12.355053 7.9212112 -9.328305 16.973461 9.861757 21.13811 -7.2908063 10.977971 8.03332 11.243898 8.971124 1.6711888 7.802619 -1.1906741 -2.369724 9.962361 -9.078855 11.681764 -2.1061332 -0.5227778 6.634843 3.440046 -9.9752 11.754277 -3.918067 4.9393787 -6.886704 3.4551094 4.382683 5.6269374 5.5303926 -9.179389 1.2064621 -8.945324 4.1651435 -4.0344806 3.8780138 4.0401497 13.486975 1.0698471 8.217222 3.1574452 -7.5743337 1.2626375 -5.292713 -3.2924595 -9.869895 -12.788889 -23.94463 -6.3548965 4.0567737 -4.584844 -3.3754396 -7.958227 6.9165583 -6.1638756 5.837756 -9.620233 3.6850588 4.3275967 2.6229515 -1.4542994 2.8187532 2.3694859 0.049743205 9.529156 0.56179345 -3.055149 -6.140881 -6.9254003 -6.414501 -11.954497 -2.2778063 -7.2099724 4.175885 15.023672 4.2690105 10.995808 -6.8181386 -1.8819745 -6.932659 -1.3627309 12.964552 -2.6719651 7.237595 -1.6859283 14.577118 1.7533065 -4.406623 -20.925262 13.476207 -5.5237827 2.4992182 1.1605669 1.5428203 -10.340229 3.0260189 14.111683 14.06484 11.251489 0.8108078 11.351474 6.206556 -7.798662 -11.859495 0.8874309 3.77637 7.65593 7.5266285	All-trans-neoxanthin is a neoxanthin in which all of the double bonds have trans geometry. It has a role as a biological pigment and a plant metabolite.
442478	3.6478553 3.2660036 -2.076994 -2.0951629 -1.9571686 -1.0300547 -4.029178 0.6679639 0.044597372 2.214385 2.7618217 -1.7886516 -0.6062207 6.9083924 1.2897958 -0.4506653 5.248937 -0.3406992 -5.022206 2.7332587 -2.1270785 -3.2015781 -3.070689 -0.44224587 -1.7736048 0.1324449 -0.4651893 6.020626 -0.44632512 -2.2144923 1.2393776 1.0174949 1.0729158 2.7690737 4.0233727 0.38898048 0.41353995 2.028788 -2.0458465 -1.5570261 -1.0823797 1.8819441 3.5341709 -2.6795504 1.3517702 -2.224039 2.942796 -2.0488958 0.21808194 3.1403246 2.0687535 -1.7799578 1.8609879 0.7976924 0.11003639 2.122892 -1.2867436 -1.0476346 -1.885538 0.93132734 0.44407973 -1.5006058 -1.3989815 2.052659 -0.8680529 -0.1999487 0.30507618 2.3799794 1.5125256 -0.8218186 -0.9189131 1.1904118 -1.2833629 -1.5317037 0.9469524 -1.858391 -2.818862 5.291068 3.497162 2.9218688 -1.4982063 -1.2311572 0.8796303 2.326206 1.0224586 -1.9465414 1.0127294 -2.5661445 5.4951334 -3.616392 -0.5025203 -1.253056 -1.1656404 0.014575787 -0.7977786 2.6875293 -1.185066 1.4750333 -0.2564943 -0.67489207 -0.20906444 -6.695745 -3.7436845 -1.08165 4.1707573 1.4928732 -1.2136309 -3.8701684 -0.57000375 0.926515 -1.998844 0.33736292 0.37368947 -0.7830019 4.2703214 -3.6910455 0.8114085 -0.301982 1.877097 3.4004712 1.5026095 1.0459775 -0.8103417 -1.0562551 3.572086 -5.3442845 4.2020407 1.1655403 -1.5226613 3.3630445 1.862595 1.2049161 -4.714945 2.2216353 5.0513887 1.2019038 1.6775471 0.82464874 1.9316933 5.3676696 -1.8778785 -0.9815082 -1.8555243 2.1504574 0.9887795 -1.9810746 -1.5101002 2.8548057 -3.3693938 0.49568644 -0.19200802 -0.054517448 -4.7464447 1.1917925 -0.005752705 -1.8430834 2.6896408 1.2948912 0.64702 -3.4613335 -2.8524208 0.42590162 -2.3382123 -2.0514333 -0.97601354 -1.5000393 3.5758994 2.75148 -0.8580417 -0.87652105 -1.0462539 1.4562416 1.5225378 -0.3448748 -1.7352422 -1.2655624 -0.1653367 3.170363 -0.30707726 1.6645583 1.4320382 0.5134442 -2.8530798 -0.21564022 0.8764832 -1.0815183 -0.941206 0.98496693 -0.3877061 1.2948755 1.7152418 0.93944716 1.055743 -1.0532377 -1.050923 -0.8193635 1.3891938 -1.2817302 -0.08499348 0.8496045 1.3386538 -1.3357068 1.5599034 2.989536 1.0010532 2.0438597 -0.4826497 -0.3914665 0.7420007 1.9203233 -0.21988603 0.95915747 -0.26510555 -1.0184879 1.4228743 1.0560973 1.2475929 0.14415912 -1.7945613 -0.39953882 1.7512779 -3.0726984 -1.6781816 -1.1086711 -0.93293846 -1.3653281 2.083378 -1.6292057 0.12741642 -1.1408064 0.85596454 0.75509375 2.7969759 -0.51363957 -1.067873 0.23382473 -1.0285262 1.8168731 0.36171412 -2.3340497 -0.23915613 -3.193666 -3.2421339 0.6101907 -1.6415949 -0.4355756 1.3571434 2.032371 -0.6908425 -0.9089802 0.21768276 1.853384 1.7577437 0.54747576 -0.84980416 1.100894 1.9029814 -2.1263878 0.48483744 -1.9541118 -2.4013278 0.6266045 -2.1063428 1.4697483 -5.3453474 -0.636698 -1.1467568 -0.920916 0.53215957 2.9561303 -0.038487613 -1.3418012 -0.59440565 2.5360506 3.2026567 -3.2401595 0.67372274 0.75975883 -1.1684127 -1.1855189 -5.7495723 -2.3451056 -1.776436 3.1912265 0.50721 -4.188326 -2.1691644 -0.5200974 5.108805 1.8915875 -0.33380044 -0.38747078 4.67829 -1.3198702 -1.1729181 -4.3992295 0.43658412 -1.1120447 -1.2767233 2.9440808	(+)-menthofuran is a menthofuran that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6 (the 6R-enantiomer). It is an enantiomer of a (-)-menthofuran.
125600	-0.36313507 4.0569453 -0.9375807 -3.8653595 3.682819 -3.5240762 -3.3941884 3.7947788 -6.8682356 4.683418 5.6723623 -4.7695966 2.5701928 -0.0070046186 2.5097525 -3.8517566 1.5486974 -0.4423927 -6.690332 3.8704422 -5.166083 -3.5181057 -1.450573 -8.211623 0.0888831 2.9877117 1.5196651 4.2660174 -1.8047647 -7.2198 -0.121392846 -2.0099926 -1.2967354 5.2830634 1.3209432 4.9298487 0.095868155 6.937273 1.1058267 3.3016 -2.977535 -0.6121519 -1.7194945 -2.7241728 -2.0271254 0.18831272 3.9534645 -2.49445 -2.0179696 4.4752793 5.720369 0.47983968 2.8005888 4.0773644 1.2710942 -2.9060383 1.7067883 -2.4132545 -2.970381 -0.7119741 0.010529265 -1.399993 2.5869968 2.6938496 -0.093670174 2.2789235 1.2020322 -1.230123 -1.9976523 1.9460617 -0.3200941 -0.751214 -4.317716 3.073795 -2.7780068 -0.24180341 -1.6669015 0.9652298 4.9379897 3.2107658 -1.2379756 -2.7230844 -1.466675 2.4720187 0.9672751 -2.1985683 1.415658 1.1838362 5.702322 -0.27781945 -0.45081347 0.42117184 -0.95142734 2.2550204 0.7090791 0.7412139 1.3418617 -1.7565231 -0.47132927 2.3737392 -0.86314493 -1.1133192 -3.369842 -0.48865083 -0.09318591 1.1803739 0.99129754 -2.1511326 -0.18072677 5.448969 -5.5971646 -1.7795845 -6.025712 -2.39199 3.4542456 -1.8371612 1.829381 5.08419 -1.0131514 5.57957 3.5415516 -1.6726516 -2.8972726 -1.477033 5.5958056 -6.310125 5.9179897 4.8920183 0.58066976 4.87714 7.7355323 -1.1980139 -6.861861 5.754718 3.9488797 1.4976373 -1.8578668 -3.793849 5.5099225 2.8228543 -2.901465 -0.42886245 -0.115028374 1.8915437 5.440121 -6.7986703 -0.7022095 3.430876 -5.022016 1.8637962 4.712733 -3.2023783 -5.578795 3.2966344 -2.1026328 -2.6368594 4.1901364 0.7627997 3.9628994 -4.386623 -3.651079 -1.4389156 -5.062278 -2.2846048 6.761542 -1.9074796 7.035317 5.6216507 -4.940855 -0.43943095 0.8996532 0.8216193 4.0178 1.5620975 1.4970467 -3.0261066 7.188314 3.8145242 -8.685786 -3.8692067 5.8504353 0.018246248 -4.6419573 1.0409853 3.428737 1.6476774 -4.477779 3.1805239 -0.72390985 1.4438617 4.8404393 0.8672354 -1.4482265 0.6962794 -2.3509223 -1.347415 2.459678 1.3314874 1.1532366 -0.113669045 -0.7333327 -7.337278 0.40582025 3.116994 -0.6342039 -0.49235377 2.108395 1.2449224 2.4212852 3.3102293 -2.810144 5.96961 4.885092 -0.6442301 4.6180034 1.6450005 -4.515309 1.4327072 0.4910707 -1.9067364 0.41183284 -2.007143 -5.7220716 0.9585591 -5.9825473 1.6754972 3.756992 0.21214053 1.2716495 -1.6570945 -0.2916821 4.8805537 -2.2919562 -4.005544 0.71590555 2.9342868 -1.1865423 -0.34309393 1.5218642 0.7253058 1.697854 0.39944008 0.62222254 0.13533413 -0.8467427 -2.7280009 4.5327544 -0.9673392 -4.119151 4.2388077 4.48329 2.7617567 4.410075 1.1371771 -4.528104 -1.7066612 3.8895926 -2.4954062 0.47787997 -4.483003 1.7180593 -2.514944 -3.4716015 -0.1081857 -0.5571416 1.3683814 1.9252727 1.5603516 4.6162972 2.3641608 0.69043267 -1.1633375 3.929859 4.063205 7.6770062 -4.1183944 -0.56464696 2.577472 2.7730973 -0.11964992 -5.755812 -3.9937425 -1.8523974 4.604756 4.805204 0.5736641 4.6433144 -1.479359 2.3655975 -1.087664 4.386787 0.9531893 4.4806905 -1.801232 1.9392707 -6.1409664 2.6578255 3.0484614 3.0050898 3.412281	Procainamide 4-hydroxylamine is a benzamide obtained via formal condensation of 4-hydroxylaminobenzoic acid and 2-(diethylamino)ethylamine; a metabolite in liver microsomes. It has a role as a drug metabolite. It is a member of benzamides and a member of hydroxylamines.
139600837	-1.8298142 23.708927 12.347322 -16.69933 1.757776 -49.799576 -0.98836386 8.634197 12.799277 14.18259 11.251136 -24.82389 -17.526335 4.609322 5.8239627 -10.914149 7.8546987 -8.864828 -63.36463 23.569298 -23.620039 -41.326466 -24.172785 -33.98472 -20.652351 19.33752 9.712151 26.370335 -7.242879 -24.062351 8.776969 -16.664562 2.501763 30.085602 44.290817 12.690803 -20.650856 45.84393 -1.9109412 13.654015 -27.706165 -5.980551 -1.6828024 -2.4613302 -24.009865 -0.8514518 -7.35116 22.5994 -7.0531898 54.664795 29.07003 0.5101563 30.311531 14.948333 38.170597 -9.472449 -1.182472 22.39496 -6.4382315 -11.0831375 8.02387 -35.335835 8.177816 37.163406 -3.8898137 -0.37917507 11.73924 4.4597526 3.4589992 -16.902504 -0.14717045 6.9282913 -31.158024 17.464445 -4.817966 -11.41207 -35.169266 31.969023 1.5288644 9.536244 -33.876637 -20.098457 -9.393332 19.485373 18.078459 -9.557902 25.167192 12.946592 39.9121 -14.382427 3.0480337 9.315072 7.2923365 7.290147 -1.5311348 -5.3833256 19.559929 4.946555 4.9913015 5.440307 30.747885 6.2282796 -37.52073 -5.6528263 4.29751 14.527789 -4.1612635 8.309364 7.668569 28.69165 -23.626741 19.083027 -7.458195 -6.6600294 34.931923 -22.528572 -13.353205 19.743942 32.267815 33.10717 35.84997 15.910104 -37.942574 -8.559896 22.65248 -61.73433 44.305378 38.686897 -22.565584 27.130589 19.470268 1.1975976 -37.00846 42.84388 56.470173 1.7211909 15.2352915 -1.8521577 60.642864 25.089346 -28.628635 0.030265473 8.510275 20.217756 64.459625 -46.3749 -24.352488 52.476543 -37.905796 6.6926622 20.073687 10.810518 -33.107727 14.615996 -5.909898 17.557856 49.563072 40.474495 65.69143 -10.797274 -54.947136 2.2369726 -29.818615 -14.791185 23.610037 -3.752744 68.763565 29.349873 -32.158546 14.048626 22.34243 38.372 16.324081 -5.925417 -13.095863 -0.04954879 57.10976 41.068424 -31.193087 -30.476309 -19.042215 4.911141 -30.383469 8.493658 16.890072 3.3202314 2.0168025 -13.115961 19.683426 15.53226 20.410501 33.41983 0.69095385 9.559916 2.069634 18.122831 8.614629 15.524621 14.95157 6.107852 -10.323929 -2.466703 18.379103 34.318516 14.952016 -16.730885 -0.9011153 0.8860513 -0.24886422 17.618534 0.8580915 -7.926234 -6.406185 -22.128923 -7.9281564 17.673594 -20.004793 -3.9975574 26.878088 -17.246035 -8.883443 10.455131 -11.491535 29.770226 -43.55426 -14.820257 -28.485453 11.597053 -6.2522902 27.259272 0.09653522 8.95277 -6.7407365 -6.286237 0.50538254 1.5524238 39.413303 1.6485144 -38.808487 -13.448525 -4.7269535 -7.287513 5.1577935 -10.579338 25.88578 8.839757 5.4437094 -19.015926 -14.226494 9.988668 20.463146 5.908959 -14.001572 17.101768 14.129635 9.363249 12.281127 -41.57758 -23.767376 0.5986469 -10.588229 -24.872065 4.4709005 -9.669004 14.416454 -9.312885 16.321714 0.8180834 36.82711 -14.137187 -5.285452 -4.19574 1.1681771 6.7843165 35.282314 47.881878 -12.848234 -21.477444 25.833115 6.747515 -9.064752 -4.886047 1.293579 -1.9345807 37.78829 -11.372595 -10.911528 -5.917672 36.844715 14.767742 29.274448 -12.148944 50.520397 -7.1504207 12.82261 -48.62519 2.1489525 -9.241919 27.124706 19.45834	Beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(18:0/18:0) is a ganglioside derivative that is ganglioside GM1 with a single bond instead of the C4=C5 double bond of sphingosine. It derives from a ganglioside GM1.
768471	-0.94404125 5.5585403 0.21227661 -5.14911 2.1710024 -7.0948806 -7.402186 3.2400396 -6.7782946 3.7378857 8.80452 -5.9857326 4.0150375 5.330624 4.3526926 -3.4645202 1.7682596 1.028183 -8.215584 5.1698914 -5.0614896 -2.0326288 -0.3950484 -9.08834 -1.2756773 -0.05233316 2.378461 8.545942 -3.6617875 -4.9269714 -1.3320968 -1.9909165 1.596122 2.8486965 1.3497971 5.054538 3.7309563 3.5662127 0.45981106 1.9091913 -2.7219272 1.6176676 1.8060682 -4.18564 -2.3951674 -3.4682178 6.182199 -3.9236991 -1.7165167 2.2687447 7.2133827 1.5139066 1.3350543 2.3721313 -2.0846665 -1.8675449 -2.0448563 -3.109959 -2.9809518 -0.5721821 -1.4585928 0.9672395 -0.74924886 2.7452316 0.31285685 2.2032547 -1.1822517 -1.067906 0.5738299 0.37136012 0.8299203 2.4426165 -3.3417826 2.5550127 -2.4471517 -2.0045116 -5.9444356 6.2145452 4.628727 7.3913198 0.11095463 -3.9574504 0.50166327 0.68610895 -0.93339795 -2.1607544 -1.4588826 -3.364466 7.5252657 -2.1707733 -0.9776029 -4.494087 1.64801 2.0489633 1.2419865 -0.8794458 0.36518294 -1.3895314 -6.328187 0.770152 -0.8080733 -1.9120773 -4.2354207 -2.5317156 1.8955593 2.9673698 0.93682986 -6.727048 2.235693 2.78658 -2.9167116 -4.8392177 -7.0583196 -3.520139 5.5947127 -3.2844906 3.6967185 3.3488774 -0.17780955 5.316479 2.6434689 -1.5422747 -2.893627 -1.348916 7.9118543 -8.414085 4.1142797 5.6286893 -0.35878906 1.8024634 5.640826 -0.595544 -7.017641 2.0377738 4.5607233 2.4021254 -2.9742603 -5.3101315 2.9829297 4.571149 -1.2805183 1.0799899 0.47218117 3.4702268 9.234382 -9.065752 -1.9224144 2.2805898 -5.524937 2.15898 8.076257 -5.0568895 -8.843147 2.7475421 -1.8568957 0.25397137 2.1267383 0.45947343 3.7329397 -7.672799 -3.712305 0.0052232128 -1.9179047 -3.499144 7.9406776 -1.8859893 8.416695 5.652909 -4.118786 -2.6609704 -0.31621993 1.5094506 4.285285 0.4427038 2.7909908 -3.680945 5.923642 -0.15815265 -8.228778 -2.5472202 8.704127 -1.022702 -6.318699 -1.1488146 4.1924143 0.9914067 -7.0492625 1.312524 -2.6024182 0.384248 6.69724 -0.70034164 0.4617562 -2.6683168 -3.427402 -0.13177443 5.294583 0.25687307 1.4911381 -0.114108205 -0.10242863 -7.922081 1.8915957 3.0983267 0.009306472 -0.84812945 0.7887301 -1.6609786 6.5682316 2.2857873 -2.0746539 6.238187 3.764485 -1.005184 4.829392 0.942678 -3.7945223 1.2257439 0.15785162 -2.7670789 3.0900645 -4.4026246 -7.9300394 -1.2082617 -6.850964 2.6636207 5.1812587 -0.20586918 -0.041116286 -1.7498733 1.1778402 8.707434 0.34319022 -3.896481 -2.4323683 -0.60394657 -2.1035557 -0.9567157 -0.019188158 -0.78920203 0.30371103 -2.7481875 -0.98415315 -0.95436144 -0.17732672 -1.5728749 1.8499262 -0.96236527 -4.530491 3.541782 2.0624151 5.705995 3.6765137 -1.1450462 -4.686305 -1.2559357 4.8545666 -3.8269935 -0.2088989 -6.358795 -0.7446631 -4.497851 -6.492987 1.3301485 -5.3655868 0.013937861 0.09796023 1.9043888 1.8391423 2.6928604 0.42388958 -2.671238 2.1701045 6.715039 7.32425 -3.6754467 2.3051455 5.6857777 1.5117996 -0.29628447 -8.090052 -5.3792577 -5.498491 6.5499554 4.280907 -0.9404589 5.6175327 -0.6553726 4.6398697 0.03737369 2.4592452 1.7634982 4.9066067 -1.0837005 2.0824103 -3.6887827 1.7036669 0.6175591 1.6392348 5.5311112	Pisoniamide is a member of the class of cinnamamides that is trans-cinnamamide substituted by a 2-(4-methoxyphenyl)ethyl group at the nitrogen atom. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of cinnamamides, a monomethoxybenzene and a secondary carboxamide. It derives from a trans-cinnamamide.
71298085	-4.0822854 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.0062501 -1.3591614 14.638874 5.3996806 -0.9231514 -6.0234466 -12.200285 8.756712 6.323223 -2.5095985 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304016 -5.5901084 -10.70518 2.926044 2.762328 7.391389 2.3439796 -7.5101843 3.197703 -2.203375 3.4969225 10.744496 20.903563 0.062006652 -6.465282 12.074795 2.6240878 0.2391944 -13.397595 4.866287 -2.4529862 1.0451944 -3.608853 -0.33702412 -1.2307554 8.393178 -0.94498104 25.743155 8.52845 -3.805977 12.496154 1.0733017 18.880365 0.6982916 -5.1439695 12.360324 -4.4577813 -2.2638142 5.4925017 -8.748819 1.5324728 6.642249 -7.719478 0.08006239 5.5310373 5.6654286 -1.273744 -9.572797 0.93728596 5.4588165 -13.257963 5.2411056 0.16478497 -8.437256 -20.86592 13.381433 -0.5545157 3.0898488 -12.092163 -8.62625 -6.656741 3.8599687 6.728589 -3.0060117 10.878834 2.4383729 9.429406 -4.029634 -1.9613476 -0.32490462 -0.6925769 4.315266 -2.3842947 -5.3922048 10.256592 3.9656644 0.7298683 -4.8609824 11.875863 -1.7351129 -16.514782 -0.48805982 12.00312 5.12654 -1.9021236 1.8946204 1.7145023 5.847205 -9.546376 7.606929 4.8524895 -2.53946 17.531158 -12.105053 -4.5686545 6.762232 12.364365 9.582102 10.984678 4.100371 -13.258137 -4.715638 7.859736 -23.407618 19.976976 9.593918 -15.741707 9.862035 -0.27860367 5.409386 -15.581991 20.227379 25.693577 5.2896385 6.0373797 -4.4490833 19.030933 16.914507 -9.890273 -0.34179825 4.348267 5.0210433 25.962132 -8.456984 -9.700876 19.354746 -15.776574 2.3042502 10.404735 4.997123 -11.871936 5.2699647 0.0022070557 6.0942802 22.427917 11.383113 23.645147 -6.0285125 -22.11238 1.8272749 -10.332723 -0.66018665 6.8128834 -3.0108461 33.591618 9.679065 -13.573997 -0.47701573 10.014899 14.312222 9.46001 -1.96526 -4.0343785 0.6877921 15.077981 15.443545 -3.790257 -2.223236 -13.323675 2.4513218 -12.180429 0.18988462 0.81340647 -5.0661674 3.2420392 -9.473844 4.2081285 -1.1483356 8.138585 6.5573087 3.3301 8.088463 1.5212328 8.410178 2.3038888 1.309319 2.775928 2.706307 1.3729846 -1.6827164 6.6733646 16.413021 6.0949397 -0.82054627 -2.736028 1.0356519 -0.1635238 9.397953 2.6766684 -3.0443761 -9.132296 -4.61398 -6.4605145 10.181457 -2.1823428 0.6434514 5.343805 -7.3780084 -2.6423872 -1.3240213 -0.7370985 11.628704 -4.955344 -11.80941 -11.58841 3.698904 5.5635366 5.5592947 0.24041934 3.015565 3.2119539 2.2214334 -3.4039211 1.4280182 12.574444 -1.1062231 -16.72876 -7.683119 -4.422964 -1.538351 -1.486274 -2.676345 10.28644 3.2179074 2.3554404 -8.365422 -3.1901045 -3.4748106 4.5452437 4.1329746 -8.202233 7.8581076 8.024249 10.222732 0.37195706 -17.40517 -7.574954 5.34372 -9.22129 -7.083267 2.5432773 -1.3672326 2.1023624 -4.2602015 8.57232 6.5475693 12.396719 -2.1797633 1.3537793 -0.119008 1.3913436 1.2485521 18.026772 16.547596 -2.1063726 -7.9272633 8.640378 8.073144 -0.20254546 -3.493919 3.2087126 0.88001144 11.631991 -10.799934 -7.411915 -5.1714287 14.965666 4.538405 5.641974 -7.677575 21.028734 -2.4258215 4.4692984 -18.41702 -2.8933997 -4.8004227 9.729096 4.5285645	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GalpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp.
135439316	-3.5843577 10.988714 -5.1409245 -6.738225 -0.09071542 -12.195938 -3.6749718 8.8079195 -4.2546673 2.060631 4.9117694 -11.898599 0.8782227 3.0133746 -0.78183144 -4.7522917 2.816967 2.0241284 -15.036303 7.383289 -11.28348 -9.106588 -5.822734 -12.875008 -4.2208877 3.145698 4.1625586 6.3062024 -4.773959 -10.774013 -1.0730076 -5.3870153 6.7615757 13.566195 5.304164 10.819492 -0.55945444 6.724118 1.0588408 6.520647 -1.753827 1.7552377 -3.4396064 -4.239142 -11.43986 -0.8299577 4.0299687 3.9051003 -3.419238 9.235295 9.147194 1.3660574 3.7300975 9.566387 4.7365184 -3.9267046 2.534595 -2.8971267 -4.5573487 -1.9331346 0.33232558 -1.9697025 6.5351067 6.001456 -8.27123 4.6241455 5.398325 7.34735 0.3308832 0.96150494 3.5801117 7.0791144 -11.293067 -1.7105131 -5.108177 -2.6313539 -8.744979 5.2636356 8.103927 10.544158 -6.6661105 -11.755099 -0.32325765 9.505793 2.9033382 -5.0643277 1.01109 5.4006596 9.806805 -3.4117415 -2.0597422 -1.820477 0.16540581 7.2606955 -2.5096438 4.5978246 1.6985207 -5.890838 -8.156545 1.5801306 -0.23107767 -1.341533 -12.654869 -6.7275715 6.048707 -2.7798476 -1.2763025 -1.6083604 -1.4628621 9.992346 -8.593113 -6.7863784 -9.342753 -1.2203224 8.321577 -6.6516275 5.9701796 5.885853 4.074778 12.852718 5.1886854 -1.8703318 -13.180549 -5.653521 11.535045 -8.507163 18.087784 12.10469 -2.4467201 8.300306 13.754945 0.69874954 -14.326842 9.502474 15.51844 0.064493805 -1.8889502 -4.0110755 18.174236 7.7390933 -0.78584105 -6.8513556 3.432463 14.04039 14.8343935 -10.640414 -5.466683 10.258855 -11.599415 1.9988348 7.9836597 -1.7866983 -19.368137 2.2769072 -1.8498096 -3.1645937 17.277391 3.6813192 8.697906 -10.500762 -11.901234 -0.6197604 -11.97699 -7.2755747 6.567898 -12.371121 18.02504 9.466754 -8.546429 -3.1799164 -3.6536598 -0.43257576 9.076805 -2.9990044 3.1832418 -4.974223 14.123146 10.423216 -9.02999 -5.895567 9.370434 -5.8590407 -7.490557 3.3552368 12.272269 0.6624414 -6.030598 3.8776407 5.5298195 3.1977851 16.394526 6.994793 0.7414528 -6.479854 -9.667775 1.8290586 5.9904165 3.0981007 1.2852297 -4.066103 -5.1639776 -11.212549 5.439963 10.490031 -0.463209 0.65065086 6.590902 -0.8977987 8.802204 6.1132803 1.7193882 9.944622 5.207714 0.20509581 13.165977 4.0940237 -6.914945 0.27911994 1.8871366 -1.865469 2.65072 -7.870174 -12.983285 1.604615 -17.421587 -1.0655797 2.2287748 -1.3794677 -4.724262 0.08536224 -3.123551 6.6734495 -7.7898736 -4.585052 0.3764402 3.244387 6.5176735 1.2411121 2.3327498 0.4112311 5.9728827 -7.1778345 -6.181216 -1.2413143 0.83713603 -8.579655 4.868754 -1.0490043 -5.3976307 5.542436 15.02985 5.9551888 1.9822857 7.120482 -7.6328497 1.3410649 12.408822 -10.403873 1.1399156 -6.6964674 -0.80840826 -10.476955 -7.852427 3.685091 -7.0827255 1.0507683 3.3650746 2.7764213 8.718977 -1.5093093 -1.0630221 2.7407293 5.048003 9.517488 13.10188 -3.8551638 1.8348547 1.5703841 -1.9991546 -2.713578 -12.315423 -4.76965 0.2853077 5.748731 10.493567 -5.495332 0.015411764 0.1891544 9.066694 -4.0903 10.559331 -5.6110873 12.855863 -5.923191 -1.5955983 -10.516252 4.082705 -1.895564 5.7303624 6.030766	Tetrahydrofolyl-poly(glutamic acid) macromolecule is a tetrahydrofolyl glutamate consisting of a tetrahydrofolyl group linked via an amide bond to a poly(gamma-glutamyl chain) It has a role as a mouse metabolite. It is a conjugate acid of a tetrahydrofolyl-poly(glutamate) macromolecule.
2856102	5.234887 9.8664665 -6.6702166 -2.6676295 -0.42761016 -2.8374298 -11.873682 0.5993115 1.0374713 -0.33179367 5.4387007 -5.3466573 0.68264854 12.538104 -4.16684 -4.0750074 10.937062 -0.34896958 -14.149008 7.651615 -5.6880474 -4.0657125 2.220774 -6.0402627 -6.1555443 -4.3154073 2.5970483 5.9164424 1.279275 -2.6392598 0.14978103 0.47654638 2.806444 11.313432 2.170882 2.1060636 8.00467 5.29345 -0.6987281 -3.379696 -2.739028 3.600955 0.26706952 -13.810104 -3.9566941 -6.276346 0.46693912 -3.806075 3.4187224 2.4768713 8.008356 2.1297307 2.2551904 7.4579396 -1.8031073 1.7305652 2.3216836 -10.567487 -4.1751657 -2.1249514 2.9579437 -1.3132622 -2.3007586 5.2865605 1.7106726 1.9876194 4.392705 4.687583 5.5771885 4.9023886 -1.4608624 3.1013136 -5.1889076 -1.9437355 -3.809719 -5.0252295 -2.320077 11.058999 15.071063 8.25741 3.7383935 -5.486549 -2.472604 3.0044866 2.910091 -4.6714253 0.87247235 3.5070171 16.748148 -5.761801 -9.111416 -3.8709853 2.3927014 0.07438789 -2.91398 4.3958597 7.967315 -1.2436614 -0.6520926 4.944472 5.4725323 -10.168778 -5.3950005 -3.7802277 -2.5732753 6.0607944 5.6432595 -3.7105436 -2.9740598 5.3237824 -3.6165407 1.7446697 -3.8393512 -2.2487803 1.5189823 -4.8919134 -1.7574456 1.9246765 0.43664485 4.0994983 9.249826 -7.961791 -9.18657 -4.672146 4.9779577 -9.753646 14.595146 3.4350069 3.3852813 7.899218 11.188047 -4.580082 -14.267971 8.5310755 15.262538 6.895462 1.1016781 0.1398457 6.1645684 10.564874 -2.6781 1.0800285 -5.903794 2.5875158 9.084689 -15.474853 -6.0938945 7.5005774 -7.077228 3.8967185 1.3714786 -1.4394231 -11.711636 5.264147 -4.08559 -2.7167158 12.704562 9.862447 3.0902922 -8.070849 -6.2179646 -0.99964356 -4.912083 -3.4840841 1.7826178 -5.5619807 13.9495735 3.4821172 -7.951258 0.0566424 0.54539263 3.0429816 12.295819 0.51731265 4.6483383 -7.0914025 10.10178 3.5242324 -1.3102689 2.9175675 8.503791 1.7636473 -5.4493394 -5.017279 8.182452 -2.2129023 -11.572686 6.940421 5.1783595 4.8175464 9.435434 6.608402 -1.1665736 -6.3453507 -2.0398703 -7.268356 4.8037596 -3.1837292 -1.9665667 5.5436077 -1.5701096 -3.2892427 -1.0258021 5.371815 -4.0099487 2.5811813 -1.5880725 -1.3155727 7.3919044 6.232822 -6.02625 8.162273 6.7334347 1.3730719 9.627755 2.3363984 -5.182401 0.3746128 -3.4279466 1.3300467 3.8318706 -6.8435855 -9.906371 0.13937002 -12.325867 -2.9579198 5.9922905 -3.3499696 5.312624 -5.223751 8.0277605 14.409097 1.9234384 -9.704016 0.06673876 7.6643844 3.3337646 4.167389 2.1368544 -0.08094719 3.2424903 -1.6720773 -4.314211 8.405131 -0.4603371 -5.602576 9.509409 5.940963 -5.1939 -0.64200854 3.1229959 5.8217764 4.512813 -5.4808435 -6.158594 0.99815476 5.2146792 -7.7843723 6.6613545 -8.359417 -2.4907405 -1.7859521 -4.1134677 1.7095367 -6.5968447 -2.1262536 -1.1709791 -1.5187522 -0.26619408 0.39896736 6.273981 -0.72122896 8.399131 7.5211053 10.436369 -4.7531238 1.0148339 2.0761437 1.4521185 -1.6104605 -10.168195 -2.263099 -7.2048545 6.985167 4.1602497 0.26814812 1.6397566 -6.0310926 -0.43446597 -2.1025429 3.7352998 4.066673 12.190514 -2.4416254 5.0902267 -12.106404 5.21482 4.806761 -1.0905819 9.864699	Nemadipine-A is a dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluorophenyl group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induces a variety of defects including those affecting morphology and egg laying. It has a role as a calcium channel blocker. It is a dihydropyridine, a diester, a member of pentafluorobenzenes, an ethyl ester and a member of dicarboxylic acids and O-substituted derivatives.
5311052	1.6500726 6.4531856 -2.6334975 -0.6762755 -4.549319 -9.565268 -6.8551054 -1.5224361 3.8424432 10.505381 6.4900928 -6.071212 -3.853063 10.240123 3.6073184 1.5597227 12.55412 -2.8872132 -14.889494 6.8447466 -6.768636 -14.432326 -7.0029397 0.8499893 -7.2239246 2.6128354 -0.111389965 12.063098 1.6728873 -7.8221974 -1.2565446 -1.1965127 0.39285326 8.755937 9.164179 1.578681 -1.5763012 6.9950786 -4.6294737 -0.8103504 -5.9481173 3.6077821 10.800114 -5.9565134 -2.1913009 -3.8654249 1.1441774 -1.917166 -2.8892384 6.401668 8.038214 -5.359399 8.854948 -0.7797457 4.451031 8.415531 -2.0991929 4.179433 -3.516067 -1.6508752 9.237506 -4.8894625 -4.010166 9.392515 -4.5003543 -3.162473 4.930356 7.8717647 1.0367607 -2.9036467 -5.1428556 4.735398 -9.20095 1.3335297 3.4588387 -6.083525 -1.9366592 7.252606 4.5043516 5.04525 -1.6829911 -2.9957447 -1.3028263 6.9950933 2.633332 -7.8405056 6.332799 -2.2739556 10.796837 -2.9632208 3.206001 -1.5211997 -1.2257018 1.3743068 -3.6770644 5.865533 2.1868029 1.9840214 -6.050087 -5.070188 2.7787719 -7.740986 -8.585473 -1.3087451 7.679635 4.8355985 -4.842556 -6.4288435 -5.2051406 10.027086 -10.661247 1.4101839 4.855292 -1.8859509 8.435806 -5.2865043 -0.39984277 -0.012209192 5.2163544 5.1543007 4.56566 0.14602047 -6.9864874 -3.0382643 8.130544 -10.674531 10.730116 5.083347 -5.37086 9.043342 4.012782 2.6059043 -10.559255 4.618067 12.18816 5.6681995 5.4274387 1.9864233 8.38016 8.108909 -4.447068 0.7805603 0.80994797 3.9029284 5.500208 -6.695697 -8.049076 4.742103 -5.551617 -0.5228497 -0.5240926 -3.9782178 -7.9104204 1.2484878 2.580424 -1.4292957 10.296399 4.3514247 4.4375324 -3.5285177 -5.5263925 1.5000566 -5.5881367 -2.5654395 -8.155183 -2.5402083 13.830154 2.9390388 -13.048903 -3.9501832 1.021791 5.7940154 4.4533114 0.45774198 0.67428154 -6.434313 3.988481 6.7715597 -2.0374777 3.6963463 -2.554949 5.6691723 -9.376219 -1.9097714 4.7795033 -0.5039205 -9.321607 3.768268 4.0104375 1.7413161 9.565081 5.3027616 3.3729098 -4.703114 2.972217 0.6291263 10.157674 0.06986273 0.5948993 3.8482127 1.7192888 -1.7684292 4.056796 7.6093044 3.9794016 4.3903913 3.47494 -1.4266325 4.589304 6.166225 -1.0549428 4.155147 -3.3051999 -6.4818444 4.47583 1.6613376 -2.8784626 0.21945554 -1.4138591 -0.85209274 3.745318 -8.81546 -3.5929058 0.46486032 -2.2048717 -7.4994316 -1.6419595 0.9155648 3.3284705 3.0450425 3.569506 6.021733 3.8869166 -3.6046176 0.036117636 4.5276957 3.790974 -0.70626473 -4.276766 -9.856859 -4.8084936 0.4894789 -5.8480024 5.2972436 -5.59948 -5.4027004 1.2033653 4.030498 -4.768923 -7.890313 3.5915072 1.9898558 -4.113487 2.8360963 0.91587913 6.0385385 5.314104 -2.8367064 2.1506488 1.6608762 -7.5725145 -0.24355069 -4.105733 1.9083272 -4.766085 -5.9299555 2.5307686 -2.6680484 2.7566645 -3.8820093 1.1569057 -0.16544199 -3.701867 6.3321457 11.48761 -0.8613 -1.1048529 1.4411111 -1.0838695 -4.3102403 -9.207672 -3.4376915 0.27581835 3.9993114 1.3114322 -5.4267507 -10.656857 0.15947643 7.442679 3.8319538 1.9252921 -2.1802812 13.506008 1.5619613 -2.5610526 -10.276167 6.120731 -0.7932204 2.5797691 6.3727546	Clocortolone is 16alpha-Methylpregna-1,4-diene-3,20-dione bearing hydroxy substituents at the 11beta and 21 positions, fluorine at position 6 and chlorine at position 9. A medium potency corticosteroid, it is used as its 21-O-pivalate or caproate ester for the relief of inflammatory and pruritic (itching) skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a glucocorticoid, an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a primary alpha-hydroxy ketone.
15910	-1.2016788 3.1759813 -3.7130485 -0.42066872 0.931051 -1.2372122 -9.602977 -3.371307 1.8195256 -5.128251 4.146305 -2.322452 -0.95379585 3.6147017 -2.1516037 0.97899437 6.5594735 2.236773 -13.765933 3.87294 -0.12895122 -0.9921956 1.2990063 -3.6987672 -0.9140707 -0.72373664 -2.7638216 5.408442 2.0487165 -2.4922419 0.071824506 -2.4979222 7.284323 7.0540547 3.8259535 3.3347552 2.2777214 0.34019464 4.1336536 -5.015127 -2.6517358 -5.0273533 -1.9195845 -7.1857452 -2.5169005 -2.1244009 4.3184757 -6.199984 -0.17262037 -0.39097655 4.5901785 2.0404205 5.3411336 5.4631805 -0.9328469 4.1082883 -4.185816 -2.140813 -5.1627727 -3.2161725 -0.94822705 1.0586073 0.6853639 5.1746097 0.0033816658 2.0153654 2.8818567 4.228861 -3.6033704 6.5648737 2.9408064 5.229169 -1.8029675 -3.377514 -5.0791903 1.0698462 1.2836275 2.1943831 9.689533 8.464684 1.1202886 -2.8287263 -2.3008454 4.8191085 -3.0168228 -2.8409305 -0.023755848 0.9914653 7.4868355 0.3592677 -1.005976 -5.835893 -0.63806695 1.4943347 -0.62335086 3.3144763 -1.3123505 2.123457 -4.0159574 3.4629872 8.174945 -0.8344425 -5.0943446 -0.70202214 -0.9214375 2.2965655 2.216009 2.5339544 -1.2913079 2.5884693 -0.6368554 -3.0210702 -0.50689685 -5.420974 2.2884398 -2.0041618 0.620684 3.594111 0.14420518 2.649483 2.9383767 -8.979865 -2.487145 -1.1097794 3.1193871 -0.6485466 5.6309457 -0.69752544 -1.001714 1.2441304 1.4598571 -4.569207 -7.247943 5.1540976 8.087622 1.7705097 0.23644611 -2.349124 2.6116247 3.5502973 1.84671 -1.5527644 3.4669182 -0.5694027 2.8253927 -6.7743034 -6.9713225 5.677517 -6.6005874 -3.8029869 2.6645033 -1.8779315 -3.9794354 1.3458698 2.196423 0.6592995 4.3598022 -0.28541106 -6.379766 -0.19602858 1.153978 -0.24907018 -3.0303185 0.15808955 2.0675058 -6.2112403 10.730736 4.0177064 -1.0690355 -2.9493473 -5.484381 0.7667642 8.022206 -8.331045 3.8978262 -4.7653356 2.840405 -7.285277 -4.4524307 -0.6948726 2.0999444 1.7950289 0.2742834 -4.5291157 3.4255028 0.8127178 -7.03836 2.7642257 1.3603231 -0.79392225 8.2206135 1.1675762 -2.6380744 -1.4089097 -4.30437 -2.2341416 0.048705272 -5.468452 1.6997533 -2.6551487 5.600917 -5.807699 3.1523314 -1.5820636 1.1075703 -0.37608975 -2.8928936 -1.7138605 3.4497852 -3.1186495 -6.3160744 9.543779 3.9010456 1.2295024 5.730401 1.1498722 -2.0788572 2.5189242 -0.47354612 2.6690114 5.1409883 -6.1057515 -1.758226 -1.2537125 0.052012075 1.2638975 2.4306767 -12.18704 4.5184307 -1.0519173 2.1909192 6.064246 1.5247703 1.6972835 -1.2009779 1.7554666 0.36816263 0.33932412 -2.3603108 4.842549 1.3921312 -9.026309 -0.36049545 3.098715 -2.398279 -0.5601753 6.231318 0.6401897 -4.942799 0.71576965 -0.89740986 2.4629438 6.662999 -1.924666 -3.3661988 -2.650708 5.2081103 -3.6481276 5.5270085 -4.6438313 -1.8722255 0.0076941103 -1.6581819 0.28805625 -2.6207867 -3.2080033 2.2190526 3.4036772 2.2794042 -0.569476 5.5605006 -4.3607554 2.78959 11.875337 8.951089 -4.474945 2.2595048 9.675656 -3.7022743 -1.1187258 -8.999849 -6.962121 -7.6372004 2.3879004 -0.31573415 3.1652913 0.9772966 -2.6941204 -0.19620305 -3.0538685 2.1818726 6.165997 2.511769 -4.276662 5.2626915 -1.0727725 1.8126256 7.7131925 1.2075777 1.6403896	Chlorothalonil is a dinitrile that is benzene-1,3-dicarbonitrile substituted by four chloro groups. A non-systemic fungicide first introduced in the 1960s, it is used to control a range of diseases in a wide variety of crops. It has a role as an antifungal agrochemical. It is a dinitrile, a tetrachlorobenzene and an aromatic fungicide. It derives from an isophthalonitrile.
86289568	4.2459035 7.0422335 3.1569777 -7.6143975 2.0508008 -7.1461315 -3.2990441 6.4035106 -3.323442 3.901017 9.107844 -7.5615635 0.056850124 -2.1787891 -1.7409405 -5.1574483 -2.3357084 5.3126225 -11.110276 -0.062495053 -7.451314 -5.0314913 -1.79524 -12.579273 -5.159113 6.2090917 -0.50605273 9.837314 -6.5977488 -6.193035 0.50705177 -4.8670173 -2.22864 5.95204 8.683154 6.109244 -4.2306776 15.38377 -2.219605 4.821202 -4.817951 -7.1089735 -1.910397 -5.647613 -10.441806 0.43679437 -0.26233837 2.1746707 -1.184543 5.756372 10.946654 2.0717711 6.6275787 5.4237304 7.279981 -8.328306 1.4550987 -2.6170413 -2.7002175 -4.5952506 -0.9914447 -10.8063345 2.372882 13.323389 6.05418 1.8476013 1.4434621 -3.4183128 5.682325 -1.3479639 -0.31602293 0.41626847 -6.660494 6.321249 -2.996096 1.2406214 -4.618725 6.5753603 1.995471 2.2817504 -7.189292 -3.557768 -0.7089792 4.763881 1.5335271 -0.97932976 6.6349893 5.23035 14.703193 -5.40315 1.0827676 5.4279647 5.440438 -2.1954944 -2.1627939 -0.094723895 6.0588584 -1.4707454 7.6047826 7.1370482 8.128585 5.4481845 -5.6212654 -1.8510785 -10.8294935 3.1181326 2.3921583 -1.3034315 4.2282166 11.650189 -6.74016 3.3163874 -8.892027 -0.65182203 5.422049 0.729954 -2.865401 1.7745084 7.174287 8.791372 13.291878 2.8469422 -10.757952 -0.9063031 4.905252 -17.506674 11.01441 13.38502 2.5031593 8.696287 12.028251 -6.348744 -6.747593 7.3535676 9.386485 -0.92588484 6.40799 3.2969756 15.709378 1.4489893 -6.602675 0.09755226 -1.3680089 5.098079 13.52382 -17.28823 -3.5917733 14.738904 -9.0266285 1.6947453 4.751322 2.1860843 -8.228238 1.0378083 -4.3496 4.9750037 7.3967495 13.047524 16.186749 -1.5255996 -10.714294 2.4194894 -7.8724732 -8.579626 8.172319 -1.0953796 8.202805 9.030584 -9.130201 8.188253 7.6454654 11.226732 -0.36830747 -0.37262225 -3.5947454 -2.8511732 16.420649 6.603042 -8.893559 -13.889188 0.09938553 2.4335027 -6.1013527 0.34524032 5.303464 4.235799 -1.177744 1.5936077 5.9827347 7.9093466 2.6541543 15.30998 -1.6273531 -0.2263016 -1.9812088 0.1304306 2.297031 6.082665 2.3113403 1.6627192 -10.743663 -1.8030245 4.7313166 6.627799 3.4225278 -5.2605114 1.0549486 1.2828591 1.3446933 3.7382953 -5.649035 -3.3887272 3.385585 -9.035754 -2.1472 0.37039256 -5.903006 0.3719095 12.1147175 -1.4187925 -4.204379 5.058286 -6.216965 5.6165495 -18.22765 0.033801384 -4.6492195 0.41113156 -6.5712056 6.456354 0.43764734 5.1440315 -5.8514676 -5.2765675 1.8277726 0.34877053 13.459805 -0.9002297 -4.929426 0.7496017 1.6468257 -1.2822913 3.6429787 -4.643414 6.0517573 2.8961358 2.7083092 -1.391429 -2.3338609 6.9493074 5.4132752 -1.16648 0.2456122 0.3496399 1.2139679 -1.753104 4.415772 -9.986994 -5.4595127 -3.285457 2.5728009 -4.786229 1.3596907 -5.3125668 7.968775 -1.2955184 -1.0710491 -5.5645804 7.4747205 -4.806257 -4.642122 -2.7171702 3.947062 0.8602673 4.715601 12.792674 -3.5913444 -9.321729 7.328087 -1.8107733 -2.4794695 -3.8642588 -5.813949 -2.9696112 9.975318 2.127903 2.915014 -3.1969492 5.6579766 4.443582 9.853582 3.220418 7.519121 -2.47715 5.721638 -9.208674 1.9838578 1.1337297 4.628833 7.1477456	1-palmityl-2-acetyl-sn-glycero-3-phosphate(2-) is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-acetyl-sn-glycero-3-phosphate; major species at pH 7.3. It derives from a hexadecan-1-ol and an acetate. It is a conjugate base of a 1-palmityl-2-acetyl-sn-glycero-3-phosphate.
131953106	5.8245606 5.8579655 1.056227 -6.814577 -5.9849315 -6.1368723 -6.845309 0.099256024 -3.726191 7.50546 12.312526 -6.8171134 5.3879347 7.50101 4.192144 -4.5717306 9.232275 -1.7753644 -12.055656 4.4870872 -0.8191521 -8.501658 -4.0279303 -7.5498 -8.054265 1.105718 6.467966 15.694105 -3.101233 -8.123089 -1.0047803 0.83705926 -1.0431912 4.931908 12.509781 4.389164 1.9970561 3.0333486 1.3338529 2.2562263 -0.04619505 1.1485813 4.421798 -4.476472 -0.98947686 3.09261 -0.47571826 -1.3207271 -0.81073767 0.8156923 7.2386785 -1.3867406 0.13769089 3.2746873 0.89925563 2.2524383 -3.0942693 4.3509016 0.79484147 -2.970072 4.350589 -2.2972953 -1.3732941 8.803616 -3.0588229 1.8803353 2.1829538 3.0849786 3.7846768 -6.8969917 4.789932 1.8907772 -10.190717 -2.1919482 -2.100382 -3.7100534 -7.716972 9.31011 5.7483335 5.206649 -3.7827609 -2.3966486 -0.6967172 8.198658 1.3438076 -2.7545264 -4.406502 -4.3011794 8.416929 -3.4593635 1.0590231 -0.94137514 3.6241493 2.910376 -1.0638592 1.871079 1.2349072 0.28068867 -4.4651403 0.042369425 5.1326456 -6.90927 -6.2757516 -1.1072693 0.8593104 4.7704344 -2.873202 -2.750527 2.088013 3.72814 -3.1289477 3.2936754 -6.8146772 -7.587012 4.5117188 -5.9306803 -3.3188124 5.4454594 3.94786 10.083006 5.8268414 -0.62830144 3.8260736 -1.2892789 5.50255 -11.81456 8.121348 4.561621 -3.4298627 6.0117397 1.1505284 -1.3826056 -10.649252 3.8479497 8.231764 0.58041143 1.2506154 -1.466567 13.740337 9.092779 -2.5759509 1.0526894 0.44725183 4.54998 6.552869 -15.4376335 -7.6632996 6.584399 -4.112947 -2.2288926 -4.556888 -0.6952252 -9.373786 4.8783355 5.5780077 -3.6127079 1.1384174 6.863545 9.983459 -6.0448284 -7.492256 5.259527 -0.20455222 -4.530668 0.75271297 1.3626977 6.827691 8.804573 -5.6920967 -0.991282 0.512802 10.369076 0.29360598 3.4913723 -4.3911877 -0.34764034 6.4182353 6.0889406 -2.49375 -0.20467575 0.5748937 -1.6379366 -9.974258 -1.1726497 1.4828019 -0.61224383 -7.820194 0.9737379 -1.6212234 -0.21231355 6.146606 7.0126486 4.5094013 -3.508365 5.3330393 4.7057204 10.301296 -3.841218 4.5060167 3.5334735 3.0092032 2.1140075 1.6393653 5.5415883 -1.6094512 -1.6578939 4.508385 -4.671624 5.628923 0.1615493 -0.47871184 4.0642786 2.750879 -4.405424 5.753941 -1.561431 0.67513394 -3.9554267 2.8550024 1.1233776 2.1485565 2.9842184 -6.775872 2.7935777 -4.6976314 1.4540269 -1.1313267 2.621004 1.5976593 4.0345035 0.95504224 4.3629837 1.4554249 -4.2117667 -0.1848076 -3.1586921 -0.7802561 -3.7297075 -5.8556533 -8.109047 -3.5648751 0.3056907 -2.5233068 -1.1977618 -1.4177011 2.457572 -2.964176 2.3903298 -4.4651566 1.6759826 2.746868 2.3435676 -1.3432732 1.4089072 0.8497917 -1.0983375 5.462751 -2.127705 -1.337682 -3.7398355 -2.796694 -4.822604 -5.7952385 -1.019824 -4.8827825 3.852464 6.9246836 1.2754611 3.6050026 -2.5008218 -2.2907896 -2.5281339 0.9337059 6.0001163 -1.4036338 3.384215 -0.93033826 5.155183 1.234004 -1.9107908 -10.687396 5.8068857 -2.0555873 0.29760626 1.0088296 -1.2204177 -3.0497396 0.8061712 6.2178416 6.2682657 3.936854 0.3357188 5.376077 1.773092 -2.948396 -7.7844186 0.9392419 1.3578058 4.2370486 4.829334	All-trans-4,16-dihydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid bearing two hydroxy substituents at positions 4 and 16. It is a retinoid, a dihydroxy monocarboxylic acid and a secondary allylic alcohol. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4,16-dihydroxyretinoate.
91826540	5.8201857 30.967823 -0.3721298 -50.643436 -7.510379 -55.7638 -18.082317 14.917985 -30.420595 8.562759 30.89151 -46.217644 -0.2972466 -16.076864 -9.824681 -25.026752 1.6076181 -4.7344513 -37.008827 25.218014 -47.0012 -20.058138 -22.765347 -39.262455 -22.40653 10.582723 28.049154 32.91726 -20.889328 -34.556065 8.022456 -17.812977 -4.5482574 39.311783 22.863462 19.390116 -3.5009596 16.351355 0.9661174 45.750904 -19.399128 -2.65157 -4.802023 -3.59373 -50.56166 -7.9299374 7.6536617 7.4214807 -14.838209 33.505497 35.018967 16.469446 -1.3724041 20.531418 20.97193 -1.4674861 27.494333 7.8928523 -12.135745 -14.301886 2.7500298 -22.57868 33.917927 23.194586 -31.446913 23.328178 27.096071 20.320763 -0.93194747 7.3136196 -2.319118 37.169853 -46.02878 -5.5283766 -18.339062 -4.817055 -27.753473 3.4904025 12.142522 48.725266 -44.85824 -25.869862 -23.044817 42.938416 30.754528 -29.04109 5.6326847 18.242935 44.839817 -3.152054 -5.697427 -5.293212 -15.733508 29.78144 -10.478751 18.107264 -2.7275 -1.4048746 -30.192102 13.754043 12.144054 0.42354763 -27.98488 -20.154232 9.569764 -20.239695 -22.861994 -8.350188 -11.264164 41.615025 -32.06917 -31.232061 -32.878315 14.990529 23.250511 -20.821976 14.110299 32.79021 16.154392 36.033787 13.98007 -5.3011546 -25.282852 1.020755 31.515886 -47.86879 62.827415 56.290092 2.4520333 16.128572 60.97951 5.772052 -46.054 44.336594 36.401608 -13.267805 -13.773916 -4.054263 59.138916 3.1649551 -9.902966 -23.579666 12.046541 33.67796 46.273552 -54.739227 -12.057721 31.12466 -36.259037 -2.6373007 13.052967 -5.5284567 -25.397678 14.53751 -5.299343 -9.332419 31.346916 18.279352 37.720757 -27.054232 -48.583717 -4.7866235 -27.200329 -38.34556 8.703753 -40.003178 68.08221 22.853735 -26.396593 -3.161184 -26.036886 27.47033 16.69248 8.583691 -3.3586464 -25.600458 50.68613 56.455097 -64.36241 -67.00542 38.755123 -3.5796766 -25.460588 23.10494 33.98951 14.460575 -15.863678 12.1614685 17.617376 37.615242 48.256252 31.33241 15.077482 -31.553185 -19.258743 -0.09102149 22.36762 16.698557 11.601535 -3.726329 -12.297307 -25.766893 10.962516 29.852911 -4.27282 -6.082237 34.666176 23.24607 23.451973 31.18444 15.125193 -0.3669977 4.00316 -1.0942194 18.026945 26.899275 -37.0499 -5.8902617 11.120536 6.5721045 15.072866 1.5384669 -27.09833 3.121214 -48.045307 4.579898 -11.518964 6.360044 -39.652428 30.838661 -2.178123 13.051405 -41.497467 -15.959781 24.206722 22.10602 21.828625 -0.27473006 -1.8346856 3.9095347 16.96741 3.8468883 -8.87761 -5.4991064 2.9958713 -21.885002 -1.5366168 -2.1404958 -31.60974 15.000966 47.930435 20.563677 2.6975045 19.978148 -19.894047 12.514141 38.488667 -17.539 15.923781 -10.933413 3.189262 -28.797459 -16.237953 7.4580426 4.4243393 5.3988466 10.455042 26.534002 40.425583 -13.590574 -11.343704 -4.004219 10.070823 24.386843 46.68038 -20.947323 -6.046254 4.128317 -21.282148 -10.076096 -32.524254 -1.2231445 -9.091907 20.902983 35.724167 -3.7606323 2.9514904 5.0483747 18.960966 -18.143696 53.518425 -8.793728 33.282673 -25.540207 -14.730762 -46.394894 2.249189 -1.3603275 18.598536 20.193386	ENPVVAFFKNIVTPRTP is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-Ala-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the histidyl residue at position 88 replaced by alanyl [MBP83-99(A(88))]. It has a role as an epitope.
146170775	6.621826 11.171863 1.1544654 -17.941044 -6.1203904 -20.754118 -7.970041 4.629366 -10.798678 3.8878012 14.4435 -17.690765 0.1777601 -0.7187137 -3.3660498 -7.2315726 2.2098129 1.3030583 -9.069403 9.292531 -18.389887 -7.3264713 -12.321283 -15.563219 -7.156104 3.8297882 9.3207035 15.420044 -6.71473 -10.218126 1.8994575 -8.115788 -1.4526371 12.934058 9.787347 3.7008595 2.0543623 4.3133144 1.2411762 13.985614 -7.920537 -4.491499 3.6584558 -0.12656735 -12.751356 -1.1703376 5.2263455 -0.95219475 -4.520014 10.426799 14.865457 4.0652475 0.40648192 7.210417 5.876311 1.1723748 6.5585165 0.7337893 -6.994187 -1.4268265 0.31834975 -8.57141 6.4767585 9.647791 -8.738567 6.5437284 6.7702 4.2477775 2.5840454 1.4808196 -0.52407104 11.554757 -12.773742 -3.7453103 -6.6760836 -3.812437 -10.875355 5.242723 4.607094 15.630345 -13.560494 -10.391581 -5.659443 13.770634 9.297071 -12.387033 2.6095307 5.313732 16.556921 -2.2906594 0.02154313 -1.7229112 -6.813837 8.566058 -6.26823 9.576838 -1.9581622 0.6539688 -11.997457 1.545332 3.3779557 -4.9718585 -13.689901 -7.737431 2.8359601 -4.1748257 -9.468456 -7.3289485 -4.985691 14.270806 -9.632104 -10.60331 -8.622223 6.1930757 11.166269 -8.861732 5.042821 8.251847 9.585023 12.386126 5.6798387 -1.1152068 -9.181387 -0.6896055 11.495832 -16.557068 21.728298 19.612587 2.1240656 4.347812 18.733961 2.9890852 -19.37626 13.029674 12.970503 -0.32233965 0.5028225 -1.3428351 19.84647 1.569522 -3.2107856 -6.2292514 5.157946 13.863842 15.454331 -17.41442 -3.2163343 11.255584 -9.126836 1.475625 1.9999716 -0.38662955 -12.65382 0.90983266 -0.83527184 -4.1284657 9.89387 5.963832 10.596561 -6.7790303 -17.79231 0.3564157 -10.874112 -14.504133 0.16627441 -17.360874 23.857136 8.378368 -10.812875 -0.67424583 -8.779418 8.285261 6.1597958 1.806113 -0.9406122 -8.1399145 13.152068 18.227945 -18.978754 -19.222775 15.917204 1.7715259 -10.086053 8.075411 10.840547 0.90881854 -6.89779 5.405025 2.8623083 14.8107395 17.506847 11.353846 5.188281 -10.531757 -10.62507 -0.30282694 5.964041 4.047771 3.4343085 -0.7919558 -1.7422531 -7.9031134 4.388032 10.817007 -0.56502295 0.25601315 11.378038 7.4881353 6.9625516 13.764009 4.1912503 -2.5232697 -0.2808702 0.43912178 7.791796 7.419283 -11.96802 -6.453576 1.313635 2.360802 7.703198 -2.2922425 -10.4882145 -1.9783974 -16.153584 -0.69526815 -1.6875284 0.5210508 -13.742717 9.682128 -1.4350259 4.3085847 -10.719516 -5.7094536 10.633614 6.8222704 6.15096 1.011274 0.32364008 1.6841482 5.5350795 -1.8584962 -5.895501 -2.35129 -1.0030596 -9.026945 -1.2148226 2.6625867 -13.764266 4.6188526 16.765118 9.666811 2.9815447 5.673417 -7.013355 3.7229106 11.77351 -8.066258 4.7509284 -5.895576 0.26833257 -7.6577954 -5.068518 2.8151457 -2.325265 2.2323558 1.1951915 5.248505 15.437404 -1.876257 -3.3973732 -1.6341002 3.69391 11.667158 18.679346 -9.866032 0.32353523 0.77399105 -10.49048 -5.6667204 -14.063782 -1.8025496 -7.0505066 6.046759 12.34783 -3.222943 0.38571507 -1.4340074 8.500659 -4.3121786 19.088537 0.24237317 13.932907 -9.685667 -5.9130964 -16.43748 -0.84164184 -3.7289128 7.2715597 6.616155	Neocasomorphin(1-) is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of neocasomorphin. It is the major species at pH 7.3. It is a conjugate base of a neocasomorphin.
101089582	-1.2388574 4.4919553 -2.0047581 -6.545098 -5.2440686 -4.57891 -5.4792395 2.7844703 -0.07189808 8.11731 4.7364445 -3.9056847 3.5670493 6.622063 4.5208373 -5.239154 5.8896174 -0.48698378 -13.997728 -3.0526333 0.62049526 -9.154271 -5.916157 -6.6054115 -4.772677 -0.593858 2.5689476 14.649407 -3.1660028 -6.2092867 -0.9275927 -2.3909826 2.5338187 3.0800433 9.052945 4.6714435 -0.3760159 4.992656 -0.14150237 -0.9221175 3.0602813 -1.8027496 2.241361 -7.2566795 -5.4378653 -0.11545199 0.11234008 1.4523488 -1.4970738 7.1184435 7.4821286 -4.3280325 8.433826 6.304944 4.643389 -0.42884636 -4.3544807 -1.7192401 -1.194743 -5.395595 5.5287037 -6.745017 -0.6101356 9.505758 -3.7594736 2.5632987 3.4081752 0.22502881 4.6550264 -0.9249104 2.8306603 3.798945 -9.448223 1.9738522 -1.032153 -0.454958 -5.635163 6.2452917 4.164617 -1.6375017 -4.263595 -0.770751 -0.6367027 3.5885355 1.7233899 -1.0544701 4.447704 -3.166273 8.214994 -2.6673439 -0.7077279 2.3967223 6.6086955 0.054331362 -1.406514 0.39887476 5.7404327 2.24035 0.2610776 -3.2091978 3.5442138 -3.0373905 -9.324884 -3.7917993 0.75168353 4.0065155 1.1878854 -1.0858567 3.3633165 2.9901762 -3.496845 2.0369136 -7.059911 -3.5627859 2.0986404 -4.539583 -3.942393 1.8379463 5.6622386 10.817238 6.83975 0.8667244 3.4048672 1.8933718 3.1297145 -13.915694 8.774456 7.613447 -2.6907609 8.715884 5.246452 1.2427917 -9.742258 5.622113 12.7073765 0.82248586 0.9371626 2.4207797 16.413677 10.923616 -6.449153 0.043684803 -1.7926378 5.865324 6.7814493 -18.084856 -4.131202 3.5336764 -12.609391 0.96137434 -2.2062852 -1.2436373 -15.986034 6.2301216 3.465022 -1.8864677 8.5478325 9.849292 12.645226 -6.5661545 -11.042522 4.153437 -2.280404 -8.502294 2.1944644 -0.7962044 6.6219597 7.1365743 -9.238908 0.23922628 4.018088 8.867594 1.2601053 1.4266632 -5.6124573 -3.8509872 9.532287 8.515511 -4.0731716 -2.4865673 -1.8655747 -0.16519517 -10.236916 -1.6028485 5.702892 0.88610584 -5.999136 2.8110468 1.3535821 0.8697382 2.8088648 9.757682 3.1568959 -1.0084392 1.5877504 1.7401388 8.736242 -0.13237628 2.4470239 4.517633 -0.9256378 -2.6102479 3.4619281 7.631198 -1.0453287 -1.1671646 4.348359 -4.7985783 3.9413674 2.4039838 -3.4765968 4.5779514 0.44118264 -9.851727 3.003973 -1.5648164 0.7148675 0.97556895 6.392913 -2.0701082 0.7585515 3.067442 -5.326762 5.890684 -9.397283 1.8183836 -1.8387051 2.5133932 1.2242805 0.6804966 2.0241735 2.3491936 -0.04427561 -4.745998 2.1640449 -0.12674055 3.2434483 -3.7351809 -5.057931 -8.042198 -2.7084184 2.2681534 -3.2555606 -2.0183988 -0.5661499 0.63385594 0.09144913 0.04599347 -4.336222 3.3704503 3.5853434 0.4046842 -1.8397907 2.7063286 2.0031955 -1.8637598 4.5818124 -5.0922594 -2.0440738 -1.3041799 -4.2986712 -8.422243 -3.4821572 1.3182554 -1.1432321 3.677078 3.934114 3.0330572 2.923289 -1.6285886 -2.2277417 -2.212828 0.76562476 6.107786 3.459289 5.9131055 -0.0693313 3.7547228 3.7016573 0.36598888 -11.147007 6.304227 -4.66047 0.578719 6.504743 -4.2604437 -4.811556 0.0099733025 9.902681 7.465872 5.4519234 2.2015615 9.628942 3.2057555 -0.747589 -9.1064 5.3990765 1.2957613 2.8497074 4.2426586	22-deacetylyanuthone A is a class I yanuthone that is 7-deacetoxyyanuthone A in which the methyl group attached to the epoxy-cyclohexenone ring has been oxidised to the corresponding hydroxymethyl group. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a secondary alcohol and a primary alcohol. It derives from a 7-deacetoxyyanuthone A.
3084376	2.9339795 3.4584584 1.6065791 -8.392216 3.228179 -4.5826344 -2.724355 8.421441 -8.068454 5.020607 6.9006023 -10.867588 1.965095 -4.2050347 -2.5940797 -5.2994857 -2.526582 8.638246 -10.881003 -2.521222 -6.396182 -3.6489491 0.6213261 -17.343645 -2.7926233 11.2300205 0.24083439 11.0635195 -7.452001 -5.596494 1.6054577 -6.1079445 -0.72985584 7.0012465 8.94719 8.214338 -7.446546 18.929596 -3.5513456 9.463127 -2.4929101 -14.104844 -0.64486843 -1.977724 -12.538578 0.18417148 -3.4972734 3.6503227 -0.80620444 7.961829 8.706958 4.910438 7.9673333 6.6939864 5.4121695 -10.546778 1.0709937 -2.637863 1.6690675 -3.491443 -3.0758607 -13.783786 0.3133546 16.425182 9.453632 0.80262333 -2.5555887 -1.4435276 4.3493514 -4.302475 -0.69864523 -4.2867703 -4.5149364 8.862201 -2.1493545 1.0129892 0.47549376 7.312501 1.489726 1.2303381 -9.406262 -2.2192852 1.5414929 9.166995 2.1569366 -0.04843964 4.5889425 2.8002288 14.734472 -8.057374 3.9715714 10.466685 8.454111 -2.5925493 1.1143676 -2.7861032 1.256978 -0.6840626 7.994387 10.868738 7.0459275 7.081346 -6.1389394 -0.02162864 -12.10384 8.014118 3.3558807 2.905905 6.089628 11.433275 -6.3753724 9.24885 -10.572627 -2.2653632 1.3246865 -1.565887 -1.3763173 5.0211353 7.9704733 13.212198 15.514695 6.150154 -8.991781 -0.9004413 4.6659937 -19.453064 8.023402 12.771733 2.155972 7.148224 15.353836 -10.668498 -4.1765766 4.6398144 7.44291 -4.120922 7.718216 3.9104276 16.13164 -1.5578523 -9.412831 2.2637172 0.90885174 6.302692 13.3248205 -18.4424 -7.327325 14.446976 -10.964896 1.142754 4.587046 -0.6450588 -7.92155 3.5311072 -7.820669 5.2373443 7.043352 12.692281 18.608284 0.0625031 -11.707482 4.007249 -7.535117 -9.569401 10.599712 2.9641511 5.322401 13.193884 -5.13111 9.333272 5.2150526 11.256813 -2.840745 0.8348377 -3.4820142 -1.2069714 16.795942 4.9393845 -17.059336 -17.411587 1.4354705 2.1720662 -5.2477226 1.2761943 9.466394 6.038938 -2.7283697 0.27115768 7.4398956 11.777414 2.3765144 16.384537 -4.7574534 -0.4478116 -1.2128104 2.5868802 0.18072575 9.430396 7.8983507 2.7922797 -9.816825 -1.6475464 4.6063676 3.5953896 2.4738717 -11.178698 1.0485597 0.6580988 -0.20552313 -0.12956114 -6.4660482 -0.7265224 8.369411 -13.535539 0.22416693 -3.4485993 -9.040782 -2.0692656 10.897649 -5.85492 -5.226888 8.035296 -6.753505 5.639809 -23.409323 3.6219587 -6.7038465 -1.1183202 -9.2298765 10.691115 -1.3751016 1.8238616 -7.368157 -4.9510493 0.28493232 0.56232333 14.3347 0.10657528 -4.8413815 2.2069833 -2.5829983 -5.3258495 5.016493 -3.3209176 3.434328 6.1406136 3.8468187 -3.4406729 -5.515346 11.048299 7.171002 -2.4536567 -1.3297791 3.6763988 1.9367688 -4.4951553 7.4334793 -10.659613 -9.63301 -5.6297 1.3067172 -7.2102237 -1.1603571 -6.584717 6.8115745 -0.47840738 1.2525625 -10.215971 10.321163 -2.893693 -8.169959 -6.278059 0.81340045 2.9404016 -1.2637104 14.5043 -5.4997783 -5.4506273 10.736118 -6.854096 -7.985886 -2.3760993 -5.2372403 -4.037185 11.085211 5.640121 2.325861 -0.41078478 8.445653 9.057921 9.633492 3.3829167 6.3980265 1.1702892 4.4765825 -7.879836 8.640897 -0.91613925 5.429587 6.520845	Octacosanal is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of octacosan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of an octacosane.
6473883	-3.2411385 7.183393 -3.0695777 -1.4841193 -7.2393928 -13.799305 1.110677 -3.258198 10.29114 11.505458 6.9977694 -5.953125 -11.992897 19.626518 8.645921 -0.99537885 17.088085 -7.839772 -35.910915 14.6913 -8.685738 -26.407879 -15.637067 -0.37461492 -15.415949 5.9472165 -3.6607828 18.298843 3.4993637 -16.908295 9.142252 -4.2173824 -4.3053756 18.000853 30.129858 -3.8552718 -9.721429 20.59943 -10.174728 -7.4241767 -14.44637 13.036509 5.0868793 -11.992619 -2.2200646 -9.456349 -1.0283377 1.1691563 3.2867043 24.176115 12.418168 -15.363429 16.496042 -1.1402897 16.257355 9.742725 -9.106578 12.845308 -10.540244 -1.199454 6.0051765 -7.597839 -2.0714712 29.913618 -8.101915 -5.631948 9.655844 9.256892 3.937903 -10.822219 -11.489572 3.3675385 -22.700665 4.863575 5.1318665 -6.635373 -18.710896 21.297146 4.226321 12.842966 -15.292983 -0.55496836 -1.6030989 11.491421 7.1501217 -8.52176 10.701544 -6.4820333 22.090155 -8.856171 -2.8359365 6.6476393 -3.4371307 1.382926 -9.174182 5.2121453 4.6153436 7.1482425 9.467705 -8.22934 13.04724 -15.320421 -14.631777 2.2737176 14.779713 12.4909725 -0.24788928 -15.279813 -8.283252 15.217711 -14.930812 6.99663 -2.79285 -6.972479 22.697876 -12.250365 0.5834024 5.4133496 11.859167 10.927888 9.128227 8.847378 -12.044164 -0.49302682 17.074917 -37.754196 29.251154 6.403056 -13.66719 18.774694 8.117318 -0.5859378 -26.212692 25.311588 31.334026 9.140644 9.920888 1.4775076 21.109703 22.508244 -11.883923 -0.6336497 -6.4953194 1.0528309 17.01716 -10.33926 -11.890424 21.362091 -20.150364 -0.09348144 2.1388206 4.7217875 -20.66841 7.9476285 -2.4714477 -1.2249153 22.18169 10.523551 22.28515 -16.095434 -22.328772 1.4039567 -14.676264 -0.049997628 2.6607652 -1.3599671 36.98215 20.878798 -24.176937 -1.8756771 14.996363 22.732967 6.759802 3.9624622 -10.163709 -7.529338 11.225962 18.550148 -5.6682744 -0.55330837 -16.031002 3.8951316 -16.763474 -1.2054787 4.3148746 -9.868895 -7.134773 3.6024613 4.586377 -0.97122025 8.466952 10.283724 2.53871 5.6522055 12.060166 -0.98257786 8.123524 -1.2677011 4.032584 11.139773 4.002193 -0.1815709 8.246461 23.124926 9.086716 0.82516634 0.846918 1.5878525 -1.7757896 10.125938 1.5135369 -6.302711 -4.7205143 -15.605365 -0.96971285 10.751977 4.0732994 4.649448 -0.13420221 -1.2299305 -0.13879308 -10.859301 -1.4923201 7.9171596 -11.679217 -15.051844 -13.01941 3.1971493 4.8729424 5.6493325 5.521251 4.3959403 4.055161 -2.160923 -2.9115248 3.472512 9.375966 -2.1292593 -18.190329 -14.4258995 -3.8963618 -0.22747256 -5.353955 0.74735546 2.78319 -1.7002032 3.234367 -3.0753472 -4.7540784 -13.211697 9.034023 0.49691504 -5.657337 12.783113 7.170019 12.300625 5.5187473 -18.572264 -3.1923857 5.386784 -15.198109 -0.53626955 -9.153239 -6.035279 -0.95201683 -3.8598814 6.179837 0.5742884 14.7406435 0.358195 1.7303936 -11.605295 1.3096176 2.9121659 17.264248 4.6833963 -2.6091442 -2.8060496 3.7936535 -0.07007918 -15.146742 -8.789792 -3.922945 12.431959 8.233439 -13.885454 -11.324916 -5.5150905 20.538189 8.10836 2.342881 -14.375913 29.835367 -2.1263847 -1.942206 -27.132877 -0.6682168 -6.2687707 5.3072324 13.18976	Dirithromycin is the hemi-aminal resulting from the condensation of the erythromycin derivative (9S)-erythromycyclamine with 2-(2-methoxyethoxy)acetaldehyde. As the oxazine ring containing the hemi-aminal group is unstable under both acidic and alkaline conditions, dirithromycin functions as a more lipid-soluble prodrug for (9S)-erythromycyclamine. Administered as enteric coated tablets to protect it from acid catalysed hydrolysis in the stomach, it is used to treat respiratory tract, skin, and soft tissue infections caused by susceptible organisms. It has a role as a prodrug.
102261219	-1.3864932 2.7722971 -1.0404516 -1.9805431 0.5034886 -8.970204 -3.873169 1.6647787 -1.4698424 2.3230352 7.8774424 -6.0682216 1.4431472 5.289101 5.3633356 -2.0886257 2.010497 -0.24745119 -9.557861 5.7892833 -4.413768 -3.873661 0.43881738 -6.554654 -1.0030035 -1.1403822 1.5127182 7.516643 -4.5278687 -2.196805 -1.5928149 -0.8969049 1.6546404 4.4572034 2.3738437 4.3048954 1.1743983 3.5812259 0.4482501 -0.32447615 -1.3095065 1.6556174 0.8746258 -1.736052 -1.108331 -1.012343 4.8904037 -3.051218 -0.88336504 4.539072 4.208477 2.0333626 2.1937802 3.0653384 -1.1778011 1.9177548 -5.4584923 0.8426918 -0.8272815 -1.9220757 -0.31553388 -0.7313678 -1.0862745 1.8275661 -3.247667 1.011195 0.9898181 0.58647484 1.7581394 -0.09849092 3.8556893 -0.17626964 -1.5291069 0.3798703 -2.9511018 -3.7924619 -7.440676 7.769631 6.2340937 6.971751 1.2819748 -3.6266384 -0.5786332 1.4296079 0.05055234 -2.2056334 -5.1278887 -0.39753664 5.8953047 -1.7487328 -0.6899104 -3.8024206 -0.40056926 1.998276 0.8793122 -0.29642713 3.7612178 -2.6105568 -4.76304 1.4860142 -0.75238824 -2.5693803 -5.5338454 -0.5241399 1.5602226 1.598604 -1.8103242 -3.8320622 2.400557 0.1573754 -4.9479303 -1.2015712 -2.3141325 -3.3235173 4.254825 -1.8024989 0.9639139 3.5042698 0.30452 6.9839582 4.3747654 -0.6256485 -2.875692 -4.23651 5.8029704 -5.051454 5.512665 3.3049393 -3.1678493 1.5075339 1.5008588 -1.1131191 -5.2158947 1.5222006 4.713048 2.7211387 1.180835 -4.545607 4.173942 4.7440224 -2.6288705 0.61079973 -0.44526848 1.4081749 8.364038 -6.2779555 -3.8690512 2.6634316 -2.3352509 0.34145182 4.801817 -3.6003282 -4.5599318 0.28316787 -0.14726001 2.4048915 3.061181 0.31358498 3.0962045 -3.5826845 -2.999027 0.8618798 -1.4690019 -0.2541575 4.6515164 -1.7669245 6.991104 3.5910761 -3.1469488 -2.6132987 1.9890535 3.5424201 4.1829414 -0.24025624 0.029379487 0.56663966 5.9177847 2.3713849 -3.1403537 0.1534878 2.6010487 0.22871715 -6.673978 -1.2310448 2.8430157 0.8136752 -3.9623222 0.46876103 -0.34720612 0.816007 5.449211 1.9344484 3.272065 1.1750848 -1.7245926 0.117497906 6.3993597 -0.72437286 0.26852006 -1.0290322 -0.8438283 -5.324488 3.6445673 3.4512966 0.17643903 0.45131904 0.04350269 -1.7504935 4.2783265 2.4589908 -2.3878312 3.3527074 0.8546094 -0.98614466 4.4968295 0.15248081 -1.0322955 -1.2604531 -0.41720206 -2.364743 -0.34837347 -1.6066421 -6.934243 1.335076 -3.5009644 -1.0025681 1.587776 2.4240167 1.569443 0.006047696 2.0861702 7.839766 0.94684273 -0.9088897 -2.6197088 -1.3902004 0.4122503 0.07695261 -4.7171316 -2.2764943 -0.29959702 -2.4860392 -1.2125682 -0.013679385 0.3399774 0.0038408786 1.8235619 -1.5279102 -3.214482 0.90491396 1.1060389 4.7492595 1.3241168 0.75257134 -3.6169627 -1.4721724 2.8582766 -4.0805235 0.13561927 -3.2981806 0.28731033 -4.363922 -2.1257484 0.784695 -4.3387265 -0.89411193 2.0765195 1.1352109 0.44437128 2.4349482 0.8143467 -2.6871302 0.39264166 7.4265256 5.268824 -0.055038214 1.5100938 2.0818381 2.5417173 -1.5241866 -7.059957 -1.993613 -2.3816767 4.8155913 4.8902373 -3.7583563 4.1082993 -0.83589315 5.4455423 2.4244907 3.1801348 -1.701227 4.6434965 -1.6119184 0.36800122 -2.87881 0.38867936 -1.1222026 4.5672026 3.274439	Caffeic acid 3-sulfate is an aryl sulfate that is trans-caffeic acid in which the phenolic hydrogen at position 3 is replaced by a sulfo group. A metabolite from coffee. It has a role as a human xenobiotic metabolite, a human blood serum metabolite and a human urinary metabolite. It is a monohydroxycinnamic acid and an aryl sulfate. It derives from a trans-caffeic acid. It is a conjugate acid of a caffeic acid 3-sulfate(2-).
56927832	-4.376876 12.489813 2.000045 -5.5198174 -0.05313175 -28.098629 -1.0670426 5.0030904 10.392503 5.902581 4.407803 -14.533067 -8.765345 10.785447 3.2163188 -5.501299 5.830702 -6.823026 -36.21048 14.742185 -12.8770075 -20.90085 -15.608711 -14.522791 -12.020281 5.4376607 4.9197106 15.765102 -2.7810812 -13.768878 3.736436 -7.175461 3.5315928 15.171058 25.99976 6.1452913 -5.5544157 16.966824 -0.3777309 3.7798254 -11.325024 1.136605 -1.7925149 -1.5625442 -13.243332 -1.6030718 -0.5648808 10.065446 -2.4192524 26.52484 16.025364 -1.0810275 13.190393 7.2377324 17.139778 -5.4416666 -3.293872 8.557543 -4.2969236 -5.1979904 3.2983766 -12.918599 5.249903 13.374211 -7.2680845 2.3692298 7.7373304 7.236325 2.1103108 -11.132969 3.2389767 7.2317324 -17.65041 5.8999467 -3.7360146 -7.127756 -22.748625 18.599253 4.0834594 8.652763 -16.598791 -11.733328 -4.4450297 10.766521 7.27583 -6.742373 12.518462 4.7973948 18.862747 -9.863154 -1.8640004 0.38581872 3.859498 5.444128 -4.221712 -2.1940584 8.732234 2.946794 -1.1527791 0.3279283 11.248221 1.220768 -22.077076 -2.3593185 9.685092 5.833826 -1.435156 1.8158786 2.3357449 13.848995 -13.402894 3.186413 -4.3125396 -4.060879 19.02299 -11.419378 -4.5865765 9.572504 16.455862 17.369936 16.935152 3.9415011 -18.567768 -5.4344964 13.030203 -30.75048 27.254185 19.3119 -13.288483 15.515078 10.258461 1.0496399 -22.260183 22.424582 31.94776 0.5873091 7.8745813 -2.2199516 28.797964 19.18685 -8.995986 -2.637891 6.2315736 11.208087 33.54398 -18.73927 -11.563379 26.607185 -19.769323 -0.19125417 11.1649885 3.0497992 -22.894798 7.5121074 -0.5675175 4.705328 24.601023 16.545406 28.951675 -9.738626 -25.615889 2.5010138 -17.427065 -8.111887 10.87657 -6.3644395 37.568295 15.172538 -15.94162 0.4438082 7.760557 16.43123 11.021106 -3.2480576 -3.5858896 -2.1141796 24.144844 18.085844 -10.702367 -6.7971563 -8.104538 0.89345694 -14.711004 1.5107979 8.448097 -3.8149292 -1.1557661 -7.002674 6.902749 4.014342 14.221589 12.152878 2.8718395 3.8240578 -0.7219777 11.09597 6.426636 3.4491901 4.5649133 3.0538158 -2.280421 -4.9607635 9.063666 18.196842 7.5777416 -3.1767085 1.9360967 -4.6888924 3.7879415 7.370941 3.8563774 -1.5378749 -4.840597 -4.8971944 -2.8781457 9.480015 -5.3340235 0.46943235 7.681795 -8.521662 -3.2514963 -2.3431258 -7.8859997 11.590637 -17.897247 -9.482776 -13.45173 2.2751415 -0.88599074 8.131833 0.37828428 5.7757034 -0.45485577 0.2759688 -2.1190593 -1.4589921 17.499817 -0.43428004 -16.797604 -9.347083 -3.9507148 -6.3232613 -3.3171864 -5.509243 12.618961 4.440737 3.8235319 -9.103976 -8.03979 1.7490362 13.006298 6.9857283 -5.9312277 9.788418 5.0363727 8.939368 5.5418754 -21.233946 -10.82697 1.887349 -5.60988 -9.59241 -1.166305 -0.88873667 1.6819674 -2.8630884 10.105516 3.984304 15.659249 -4.4548492 0.56516176 -3.8755095 0.64659834 4.576743 19.189157 21.449722 -0.8085674 -6.8175077 10.579237 3.9694672 -7.7011127 -2.9791183 -0.049314067 2.2170384 17.11839 -7.9914913 -9.504167 -5.2489223 19.060427 7.7496624 10.040313 -6.7173796 27.287489 -7.2001057 3.8974612 -22.515854 -1.078388 -5.5488753 10.090172 8.65775	Tunicamycin A1 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 12-methyltridec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
91845077	-1.8780286 5.864353 2.8027716 0.3730064 0.6018833 -16.005062 1.673121 -1.43091 10.0709305 2.7145362 -1.6220816 -4.2347937 -8.125365 7.3499227 3.8947644 -0.37589586 4.611859 -6.3524537 -19.995186 8.351585 -4.474528 -12.841497 -7.9219136 -3.4293945 -7.9486194 2.7586029 0.8886874 4.1801987 2.064804 -4.9909587 1.5103738 -0.5208837 2.6314714 6.9414315 14.29418 -0.039859876 -3.5138028 7.2145557 1.3546416 0.04807014 -9.573426 2.6032686 -1.4943448 0.885987 -2.3163092 -0.035662442 -0.43547037 4.130833 -0.26385427 16.390244 5.109498 -2.0134497 7.466268 -0.9179684 12.22595 1.336549 -3.4301875 7.3659153 -2.3120117 -0.45249003 3.287429 -5.8276114 0.5286609 4.409051 -4.450267 -0.3492637 2.7251127 4.260938 -1.5105336 -7.153248 0.94594073 3.5046027 -7.4222546 3.9825165 1.2490478 -4.7865634 -12.361437 9.139301 -1.1823732 1.9671204 -7.034992 -5.783537 -3.5132966 2.1813655 3.2852964 -1.3364367 7.306607 1.0307574 5.110227 -3.192439 -1.326883 -1.1966021 -0.19650444 1.7586406 -0.79393995 -3.0272129 6.861545 2.8667717 0.8783556 -3.277528 6.894444 -1.2234595 -10.230634 -0.036597557 8.834905 3.6638103 -0.029892296 1.8438518 1.1954023 2.5453165 -5.8466625 4.650973 3.893086 -2.1249192 11.211451 -7.735143 -2.7898023 3.7221603 8.357834 5.2073317 7.252753 1.8653493 -8.785062 -3.4376342 3.5008593 -15.077283 11.8948345 5.849044 -10.791126 6.360143 -0.76093024 3.0991194 -8.695426 11.049928 17.226084 3.5670874 4.7294397 -2.4398284 10.683091 10.657598 -5.6721616 0.4493 2.8511267 2.0125213 16.248234 -3.7445447 -6.8446603 11.450757 -9.950245 1.5421739 7.7405906 2.685029 -7.5112076 3.0690148 -0.81994677 4.6766706 13.862985 6.2185435 14.096179 -4.5492992 -13.176399 2.145741 -5.456145 -0.5480563 4.0458307 -1.6057928 21.864447 5.9011965 -7.0378485 -0.521821 6.8461256 9.248326 5.441975 -1.369739 -2.0378957 1.6553771 8.329123 8.416758 -1.9545913 0.20321551 -8.882037 1.2100701 -8.439296 -0.47815773 0.7800101 -3.6665978 2.8000448 -6.534121 1.5388203 -1.5770358 5.398076 4.3444133 2.086072 4.857385 1.5035332 5.5851593 1.014825 1.1283069 1.6031129 1.0159105 0.9163455 -0.65278596 4.243256 9.674835 3.8966098 -0.4557137 -2.4917033 0.31499448 0.018285558 5.8148084 2.4036722 -1.4940944 -6.3980856 -2.7085285 -4.53747 6.4521327 -0.9557473 1.0528836 3.3337426 -5.676528 -1.6418087 -2.2444715 0.19832847 7.0575743 -2.539753 -8.135379 -7.644591 0.9551367 4.4400544 1.7462113 1.1128016 1.6065983 2.7735841 2.2941306 -2.9904823 0.2997536 8.903741 -0.1551632 -9.853929 -5.014752 -4.1089 -2.471636 -2.4191601 -0.27530602 7.3099356 2.2113354 1.2585849 -5.639205 -1.3190552 -2.9143257 2.5980134 2.824777 -5.3645473 5.826988 6.03319 7.756448 0.0012181103 -11.259869 -5.540495 3.8178048 -6.8595448 -3.0661774 1.4600071 0.1091378 1.1344346 -2.4293709 6.109978 2.5483112 6.4375286 -0.102439225 0.33675045 0.23344824 0.32592008 0.069133475 11.107504 11.345211 -0.6452916 -4.989713 5.2289667 4.8487215 0.7388443 -3.2961025 1.4511529 0.0510315 6.878311 -6.4507766 -5.0045896 -4.511763 9.247375 3.424759 1.7570884 -4.762217 13.741464 -1.276965 2.5250323 -10.634467 -1.3401042 -3.487356 5.3860607 2.9896762	Alpha-L-Fucp-(1->6)-beta-D-Galp is a disaccharide that is beta-D-galactopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-L-fucopyranosyl group. It is a glycoside, an alpha-L-fucoside and a glycosylgalactose. It derives from a beta-D-galactose.
439866	1.0056012 6.02766 -1.316239 -0.6610584 -0.666027 -6.4020886 -3.7295825 3.2085962 3.6662374 2.8275352 2.2825274 -5.19741 -0.9466638 8.564912 1.5939077 -0.7330876 3.6730623 0.13818026 -12.074208 5.5471516 -3.9652073 -4.7177906 -6.919372 -2.7428217 -5.011786 0.1884161 -1.687496 4.782685 -0.52821857 -4.4610925 0.908891 0.5632309 2.9429343 3.9078896 7.421958 0.90290207 0.18699555 2.8362486 0.4073461 -2.5190656 -3.2566717 1.3997722 1.4403363 -0.3510892 -2.7191303 -0.5070193 2.8512726 0.42895365 -0.3669506 3.0992537 4.614264 -3.2694845 4.1322904 3.033817 2.665109 -0.3017961 -1.7675396 -1.1599492 -3.576644 -1.5944684 1.2269002 -1.8427584 -0.0008175075 4.2944946 -3.307341 -1.2850235 0.43546385 3.6566277 -0.98367643 -0.47907487 -0.23912138 2.6136785 -3.5851095 -0.40195388 -0.12130007 -1.1910151 -5.094187 5.9073954 3.1174424 3.516459 -1.6799674 -3.6845398 2.7441323 4.2509117 -0.26160258 -0.7400329 5.7624025 -0.66104555 5.84487 -5.3280287 -1.6261189 -2.2310553 0.6285947 -0.60200757 -2.419464 1.6670833 1.6918772 -0.2275593 -1.7008469 -1.4816955 0.0014839619 -2.5724633 -6.756915 -1.3216064 6.7345614 0.42831874 1.3053544 -0.5862407 -1.1829041 5.7032595 -3.0127306 -0.6483334 0.30760163 -2.6921332 7.692756 -3.793353 -0.6487229 -0.042024985 6.6774836 4.6844964 4.402888 -1.0639852 -9.417823 -0.9828281 6.4132714 -7.8095856 9.398279 3.2030866 -1.4653734 5.378696 2.5350432 0.8154125 -8.237019 5.8108077 12.489446 2.1996024 4.5473566 -0.5336092 5.7964625 8.756748 -0.6190063 -0.21608242 1.8982213 4.876328 8.066032 -2.1754756 -5.0368376 7.9649267 -6.497542 1.2086927 5.5945225 0.5527544 -10.566262 -0.010111133 -1.4386213 -0.17778064 8.235939 4.8769746 4.5573273 -5.115512 -4.1810317 -0.8059756 -8.993249 -0.76192766 0.1715201 -4.8020225 12.341728 3.6812878 -3.235559 -2.65542 -0.0918335 -1.0197229 5.903314 -3.2834256 1.1471752 -1.5464078 3.0772817 2.6672087 1.868335 4.569987 -0.68409073 0.12493752 -2.2949297 -1.6585742 3.9468524 -3.4892092 -1.0443189 -0.82960445 -0.25983196 -2.3033721 6.922671 1.081581 0.04533777 -1.2263988 -1.7483685 3.5607474 0.48418385 -2.4740849 0.0038959375 1.054392 3.2536638 -4.0142236 2.989286 4.9742713 2.2427773 2.7238162 0.86920863 -4.986889 2.942621 3.615596 3.3684514 3.9453251 -0.11642361 2.9166243 1.9206282 5.1939473 1.7229745 1.887979 -1.5921363 -1.7961496 0.63976324 -9.578969 -1.9990736 0.46776247 -4.9376535 -4.6905284 -0.91072553 -3.5232816 2.747874 -2.908246 -0.21891725 2.6642349 3.2264261 0.2722092 -0.8955715 0.8511899 4.0395527 0.80913866 -0.15606463 -3.3689206 -0.6629448 -6.5923524 -5.424801 0.56266993 1.7106048 -1.0014333 3.0746064 -1.107603 -2.2431242 -2.4294324 5.046561 3.6599264 1.5109178 -0.096551836 0.53915125 3.7380028 2.014759 -8.1956835 -2.7385824 -2.3020985 -3.7071886 -2.4620402 -3.6557808 2.9957666 -3.4949093 -2.6458397 1.634121 0.99794966 2.261847 1.6501261 1.3274763 1.9485515 1.5612116 1.8649008 8.439863 0.7417941 3.3595328 -1.9253775 -0.6214576 -0.6189303 -1.1272951 -4.585667 -1.3424317 1.9597355 3.356607 -6.7342124 -3.5818954 -2.1275783 4.6481137 -0.51008475 0.4481612 -1.7229725 8.617518 -1.7019932 1.1668166 -6.0915728 0.75676066 0.25975052 0.5318666 2.6066291	Dehydrodeoxycoformycin is a coformycin that is dehydrocoformycin with the hydroxy group at position 2 replaced with a hydrogen. It derives from a dehydrocoformycin.
5282796	3.5759711 4.3354235 1.0786469 -5.840329 0.08259426 -3.7941005 -3.4208732 4.299336 -6.324834 4.676773 6.407995 -6.2490816 3.318595 -0.6863036 -0.11803458 -4.654728 2.2995772 4.9742 -9.114303 0.64452106 -2.5132418 -3.1651785 0.08805895 -9.891633 -2.999164 4.843781 2.1189456 8.386895 -4.9617367 -5.6480665 -0.17574702 -3.4156194 -1.0970126 5.160056 8.067848 5.9456105 -2.3787627 9.27406 -0.28061503 5.4869447 -0.42461812 -6.3608494 -0.3286148 -1.3569736 -7.575045 2.4239855 -1.5565467 2.0251818 -1.2428305 3.1132023 5.4868445 4.1286125 4.6995907 5.371933 1.5501868 -5.3743505 -0.60358244 -0.7477978 1.7800713 -3.6182194 -0.19534737 -7.8320794 -0.2742516 10.0403385 3.914532 0.88756424 0.4414015 -1.0238957 4.083441 -4.513552 2.7239363 -1.735479 -4.438536 3.000979 -1.5477852 0.55196625 -2.0235326 5.663172 2.277047 1.9877595 -4.4753346 -0.5060859 0.75572044 7.8982925 1.2892239 -0.6124186 -0.4913135 0.93580186 9.212603 -5.2661676 2.566192 5.0638165 6.150767 -1.0847602 -0.2993042 -0.62923944 0.16944551 -0.25796437 2.8549542 4.614725 3.6611705 2.2970614 -4.7800303 -0.95944965 -6.5601907 5.6119313 0.06289972 1.0745639 3.5813925 6.071444 -3.5921843 3.514024 -8.101437 -3.2629893 -0.7763809 -0.34352878 -2.8948524 5.125682 4.7312374 8.539857 9.965835 1.5898671 -0.7283962 0.2148011 4.465699 -13.277308 6.078526 8.873865 -0.9999963 6.038525 8.86766 -5.675577 -3.6260335 2.8955 6.087819 -3.390394 3.0862858 1.716116 11.511454 1.7666099 -4.501913 1.2005396 1.3737935 4.0315456 8.144714 -13.236865 -4.9412518 8.067134 -6.9662824 -0.10592791 0.16436026 -1.31203 -7.116009 2.959668 -2.0512774 1.1893532 2.7210639 8.053191 12.436683 -1.0238925 -9.739952 4.0209336 -2.763545 -5.251758 6.9817057 0.333389 3.9681597 9.183329 -3.6494613 5.3297386 2.264346 7.3947597 -0.77609336 2.4472764 -2.305644 1.2238075 11.138896 3.4192832 -8.244556 -7.599312 2.0182016 0.9952739 -4.8733935 0.44413728 6.106473 4.013852 -3.5817184 -0.3685713 3.0308478 6.4811935 2.3202055 10.538673 -0.75740296 -1.8175753 1.2648146 3.1121972 3.8377016 4.580416 5.449632 1.8458041 -3.2117395 0.78464925 1.9628074 1.732893 0.62895775 -5.8492117 1.2862893 -1.8154978 1.8346263 -0.5186141 -3.2003586 1.7435278 5.3797593 -8.066427 3.4514773 -3.4031959 -3.4972475 -3.9170785 6.987705 -3.1518123 -3.0185564 7.3565874 -5.2925606 4.230754 -14.042174 3.0760932 -5.0155354 0.23460524 -4.3852377 5.2885337 1.5966187 1.6464825 -2.573692 -3.6125882 0.88133067 -0.059895046 7.546766 -1.5988817 -4.433562 -2.9602704 -2.5482426 -2.1314442 1.7095172 -1.93973 0.8350862 3.5611343 0.7032969 -0.9305633 -3.9912167 7.333469 6.049947 -0.47377276 -1.0928956 1.5989479 1.7689306 -3.6844537 7.0673914 -4.282077 -6.668593 -4.9418817 2.344975 -5.623259 -2.2881405 -3.2535782 2.7334309 1.4734821 3.8193133 -4.913944 6.5723047 -2.2464893 -4.6556716 -3.0538807 1.6781814 2.5930088 -0.98477334 9.49769 -2.7136517 -0.56609344 5.321239 -4.2909513 -6.4164205 2.5002666 -2.6499512 -1.0937132 6.4419007 4.214956 1.5265844 -1.5040624 6.204364 6.102068 6.702745 1.7362906 3.9389849 -0.08484888 2.4240916 -3.682164 3.6391804 0.9370156 3.6696594 3.903912	9E,11E-octadecadienoic acid is an octadeca-9,11-dienoic acid having 9-trans,11-trans-stereochemistry. It has a role as an apoptosis inducer, an antineoplastic agent, an anti-inflammatory agent, an antiatherogenic agent, a bacterial xenobiotic metabolite and a human metabolite.
101691231	2.6649992 3.7876594 -3.6719005 -2.4856646 -4.1305776 -2.9567297 -3.6535904 -0.25433108 0.25302696 2.9095669 8.043858 -7.877095 -0.5006174 11.590385 3.1580813 -0.04740451 8.508357 -0.6469369 -8.320114 3.4456034 -4.123708 -6.9446073 -2.8903096 -1.4822882 -2.772604 -0.008144923 -1.5287281 11.987012 -1.6278479 -4.721545 1.1571145 -0.80320925 -0.042450964 5.354336 6.2319856 2.8770223 -0.2691369 1.7391877 -3.5143974 -0.4377038 -2.9051874 2.3903384 6.751238 -6.826337 -1.8516569 -2.6279454 4.847286 -1.9752388 0.24261278 4.1239924 4.792241 -2.6868074 2.9169338 2.6103077 -1.0345187 5.245281 -1.4429107 1.3618294 -2.295747 -0.7751535 1.6987646 -3.2255044 -2.355087 6.802492 -3.0491748 -1.6474164 2.632201 5.339071 -1.1552008 -0.39321777 -2.7451348 1.5617335 -4.2734437 -2.3720045 2.7473514 -3.7690241 -1.8134452 8.545561 6.8521714 7.2957077 -0.16091642 -1.8378189 -1.9486808 5.2799025 1.033281 -3.9686127 0.30292407 -4.5685825 10.407269 -4.2889495 1.0641756 -3.9487042 -3.7921128 0.82408357 0.3516599 7.031953 -1.001865 4.0334673 -5.933694 -1.1280782 -0.9414377 -10.555666 -5.7143536 0.13053185 4.4188504 2.4601567 -4.5231256 -6.7748423 -2.8548715 4.324822 -6.2343144 -0.23440695 -0.2352927 -1.8512201 6.0206943 -3.815018 1.6785676 -1.5691924 2.74695 7.8004584 2.0723562 1.853391 -3.3116653 -1.0676279 8.166544 -8.302115 7.5570726 3.622539 -1.6721886 5.539831 4.1586175 0.10540345 -8.85358 -0.047131486 7.246659 3.9763556 0.47626618 2.4351494 5.904851 7.31124 -5.8512063 -1.4850484 -1.7747815 3.7093773 1.7958205 -5.158815 -6.1042747 2.2162635 -3.8397772 -0.34204566 -0.79758006 -3.639387 -10.919602 2.5542698 1.3155665 -2.611306 3.0981722 1.8173571 1.9151901 -5.5056486 -0.9180534 1.7951473 -4.5953774 -4.301319 -4.7895355 -1.4545599 7.072779 2.6022847 -3.300867 -4.565776 -1.2567368 3.976032 1.5965172 0.32086068 -2.2418368 -3.2182524 -1.5654117 4.045888 -3.7388768 1.4344729 1.422293 1.6954204 -6.1688185 -1.1255913 4.3775024 -0.98472464 -6.008418 4.54662 -0.14927554 3.0778852 6.490973 3.1497867 2.786739 -4.820401 0.18013796 -1.2690182 5.2071605 -1.8455861 0.045489296 0.59775907 3.7526095 -2.8520918 4.1504345 5.529692 1.7594043 4.037454 3.6094732 -1.7021039 3.9503694 3.4769921 -0.82978916 2.664032 -2.7650952 -2.24277 3.152754 0.7396216 0.84331274 0.26786157 -0.6400553 1.3408146 4.680605 -7.219219 -4.5076814 -1.2672312 -2.996614 -4.3245583 2.155422 -1.042547 0.87808985 0.900061 2.147576 4.356573 2.4514334 -3.6426246 0.88215137 1.162872 1.5158288 -0.2806504 0.47664958 -6.1577234 -3.3770635 -2.2084575 -4.1689997 1.9142276 -4.23775 -1.2708509 1.7013597 4.9125814 -2.1640034 -1.8130714 2.01515 3.4358685 0.6037236 -0.7378649 -2.845251 3.109263 4.3344955 -2.3804073 3.042726 -1.2217741 -4.723445 0.18715592 -6.0943074 2.947524 -6.5328174 -1.5821397 1.6119713 0.14171878 3.4990685 0.54241157 3.5391083 -3.5241132 -1.9122936 10.881444 7.133417 -3.195952 2.3710144 4.611317 -2.2038925 -5.694289 -11.074249 -4.9494886 -3.2613645 4.0963674 2.4088035 -4.4309783 -5.0332346 0.83251476 7.808222 1.9013652 3.1114497 0.41780892 10.385256 -0.63775206 -3.1197834 -8.618908 1.1619365 -2.0475333 0.39358976 4.738965	Triptonoterpene is an abietane diterpenoid that is abieta-8(14),9(11),12-triene substituted at positions 3 and 14 respectively by oxo and hydroxy groups. It is found in Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a member of phenols, a carbotricyclic compound, a cyclic terpene ketone and a tricyclic diterpenoid.
131801252	2.771749 4.8113112 -2.167205 -1.4758513 -4.4727764 -3.0546803 -5.131937 -0.6981309 1.8618895 7.164041 5.2342105 -3.8682234 -0.99376047 12.745227 2.2661169 0.4486016 12.220107 -2.3333383 -10.194904 4.928444 -4.12085 -10.31647 -6.3480043 -0.50513476 -7.4437623 1.0282652 -0.433387 11.375982 -0.16685647 -4.3889003 1.2063606 0.9588321 -1.424218 5.6566834 9.625147 0.41474873 -1.1226556 4.86443 -6.1022635 -0.6931602 -4.8371687 1.8297994 9.906611 -2.448542 -1.5916667 -3.9709811 1.8430376 -1.9004738 -0.98282135 4.8120594 6.3663898 -4.7378125 6.726544 -0.05931686 2.2807846 7.6146793 -1.1468574 5.623082 -1.7236233 0.14419523 5.0000277 -4.1962214 -4.2795253 10.779912 -2.8866837 -2.6311655 3.1826732 5.5892644 2.785237 -4.76913 -3.4283252 2.6582437 -6.2010074 -0.90275973 3.6403997 -4.1231666 -3.3338017 9.061812 4.294467 5.5735946 -3.0834615 -1.5401736 0.61949205 6.5064397 2.2945025 -4.631811 2.5339534 -4.6653485 8.891577 -4.5475416 0.60721874 0.5242137 -1.654906 1.9300237 -2.8509643 3.3962562 0.66687423 2.7492292 -2.9940917 -2.3989987 2.633681 -9.292447 -7.1609635 0.58614635 5.224641 4.678989 -4.2001524 -7.1341343 -2.9243453 5.4871173 -7.7240415 1.802514 1.7832341 -1.4275695 4.6371717 -5.4388323 -0.97040534 -2.2012856 5.5009193 6.085808 3.4613411 2.2238672 -2.9547713 -2.830872 7.041653 -10.800067 7.6014 0.9017698 -4.407451 6.4887824 2.2479181 -0.8550595 -7.6403823 1.1088977 9.546442 3.6487994 4.573874 2.4957788 7.8345776 8.4011 -4.4137726 0.17614041 -0.49037188 3.689849 2.6929731 -4.252808 -5.1157455 5.004655 -6.934763 -0.31554794 -2.3691013 -2.0228925 -8.117595 2.8985226 3.3595614 -2.4247606 4.7206783 4.228136 6.1456275 -5.8242245 -4.5661173 4.128476 -3.7059577 -2.8261433 -7.1668334 0.31100106 6.9561815 2.768595 -4.4835224 -3.5248587 0.32455397 5.568783 0.88751996 0.13324854 -2.082823 -3.380677 -0.22904202 4.4265103 0.10716191 4.1369042 -2.6821208 3.8424413 -5.8490663 -1.4612926 5.094229 -2.8626592 -6.250191 0.9282067 3.147564 1.1834819 7.2144666 5.185754 3.1596038 -3.6345866 3.037901 1.1099265 5.9828677 -1.0972933 1.7840495 3.3738852 2.5849965 -1.0952649 5.2479725 6.9903555 1.3946263 3.2084699 2.6997166 -1.2487044 2.9765806 4.348093 0.9167155 1.7508951 -3.262056 -6.240681 2.0556576 1.5875181 1.4147179 -2.2364752 -0.78368735 0.108151376 3.3756495 -4.0302815 -2.957118 1.2685784 -0.66020966 -5.999534 -2.6855645 0.37407422 0.37558576 2.4270601 -0.7672793 0.1422863 5.214732 -3.8144617 1.1649547 1.4918941 4.138362 -0.96612585 -1.3882087 -7.7289214 -4.2999487 -0.6971102 -3.169748 0.75104356 -3.3490186 -1.1856161 -0.3677192 3.9042747 -1.4866362 -4.836899 2.6981297 2.0082154 -3.4447124 2.4317548 1.4132788 6.0161653 7.135826 -4.534077 0.70197153 0.46390024 -6.469628 0.78201026 -6.3670964 -1.6954838 -5.8428345 -2.8377934 3.6966774 -1.126307 3.818431 -0.8515923 -0.917632 -1.9170625 -2.4006813 6.6489453 3.9751663 -1.384974 0.07960248 2.9110477 -0.056938946 -5.7643466 -10.925151 -3.2847881 -0.88500094 2.5783966 -0.22766888 -5.559742 -9.127577 -1.4294693 8.424151 3.4312322 1.6533794 -2.0869942 11.970447 3.0883236 -3.0604362 -8.517595 2.6947062 -2.9383974 0.31743366 5.6844835	Ent-3beta-hydroxycassa-12,15-dien-2-one is a diterpenoid that is ent-cassa-12,15-diene carrying oxo and hydroxy substituents at positions 2 and 3beta respectively. It has a role as a plant metabolite. It is a cyclic terpene ketone, a diterpenoid, a secondary alcohol and a secondary alpha-hydroxy ketone. It derives from a hydride of an ent-cassa-12,15-diene.
146014770	-1.351362 3.116544 -2.5457797 -0.73107386 0.24447548 -2.680208 -3.5167215 0.9688159 1.2942866 -2.1884599 3.0697384 -3.3386278 -0.40927204 4.314092 0.47109142 0.6470823 0.9781049 -0.07084916 -7.123893 2.1310403 -3.4041994 -3.407446 0.96798825 -2.5176954 -0.72625375 -0.26176348 -0.84990543 2.94984 0.3805627 -2.1029196 -1.7958157 -2.235261 4.611348 3.70385 0.9712366 4.4148583 0.384655 0.73972267 0.39487076 -0.5005948 -0.42496768 -1.9918115 -0.42084426 -4.4801702 -0.13816965 -0.40074643 2.9319592 -2.4898162 -0.13904259 0.748513 2.374712 -0.3926004 2.9948807 2.9282928 1.0403036 0.85609496 -2.6100504 -2.6025841 -3.331628 0.12663613 -0.90410644 1.6640172 0.16514122 0.7975231 -1.3251572 1.4078109 1.3960334 4.5234437 -1.5001163 1.2886598 1.8889947 2.05442 -0.2804051 -2.3761325 -1.5932959 -1.4217132 -0.57401437 3.2355397 5.708494 4.073111 0.987903 -3.7020862 0.56052244 -0.09916505 -0.6508336 -0.69134593 -0.22092988 1.8866045 3.4912844 -1.2411048 -0.8753891 -1.4258282 0.29422748 0.7930417 -0.9580388 2.6086998 -0.9144087 0.7338301 -3.2506413 0.9069784 1.0635586 -2.176299 -4.711228 -1.6470146 2.706648 -0.859067 1.0649202 0.13635905 0.24086316 0.68689513 -1.1876528 -2.7147586 -0.8614833 -2.159734 2.7841797 -1.012445 1.3768601 -0.09794323 0.102729425 2.6911168 2.5554767 -2.8918197 -4.2228293 -2.2843773 2.4110806 -1.0997791 2.8797693 0.6989049 0.40559596 1.0177393 1.7612885 -1.4666704 -5.153795 2.8287632 5.6706915 2.8932726 1.5320468 -1.8014894 3.021074 3.663704 1.016935 -1.6901162 -0.9212394 1.3411391 3.41432 -3.0590937 -1.7426556 2.9822364 -2.6202753 -1.2460712 2.6740022 0.07735953 -7.068614 -0.47931007 0.5917984 -0.7621125 5.29878 -1.1719689 -2.4959016 -2.9563973 0.11755913 0.118052825 -3.7076383 -0.9521709 2.792994 -4.0871105 6.034697 2.1796436 -2.3876317 -1.2998799 -1.611708 -0.25727502 3.9189909 -3.5256195 1.8867096 -2.2972345 2.1163375 -1.407989 0.29345533 1.6670476 1.0365598 -0.20090027 -2.5941248 -2.0433097 2.3527915 -1.663223 -3.725604 2.8281398 0.055744663 -1.6071217 4.5529337 1.7112187 -0.19734447 -0.40397608 -3.737454 -0.6806302 2.1608882 -3.496736 -2.2447264 -1.6137109 1.3157601 -4.7512226 2.3556561 1.6067053 0.5819911 1.4748442 -0.36457524 -1.7769076 2.4627995 0.027315587 -1.7643439 4.417186 2.2716525 1.1441542 3.9198325 -0.6029041 -0.46816456 0.61909115 -2.1186922 0.09547668 1.7065015 -5.7253585 -2.7683227 -0.97952646 -1.8085338 -1.3457974 3.1799479 -6.281396 1.9802163 -3.9012218 1.5368742 3.302723 1.9650636 0.60371614 -1.3049237 -0.72570425 0.36748824 0.40549695 0.61770046 2.1087177 0.80691934 -5.113903 -2.0488985 1.6427256 -0.6760446 -1.3196003 3.8019435 1.2863114 -1.4182584 -0.06171908 1.4497889 1.5404863 1.4364274 -0.07653682 -2.9337487 -1.339254 2.2096722 -1.2728969 1.3112804 -2.7270794 0.69557965 -1.5233951 -2.002547 2.9144614 -3.995421 -0.23918149 -0.811059 0.2941451 0.34344873 1.073529 2.4497843 -1.254146 0.7706826 4.48287 4.243405 -1.9286005 2.2917395 2.632895 -0.96679455 -1.0698324 -4.7738056 -3.077154 -2.2175968 2.6903632 1.6600668 -0.5507941 0.654085 -0.5066855 1.9278672 -0.87021315 0.16614115 1.7644687 1.9605956 -3.275079 2.9425263 -0.09794505 1.0185251 2.2283683 0.23872885 1.0784268	3,6-dichloropyridine-2,5-diol(1-) is a organic anion that is the conjugate base of 3,6-dichloropyridine-2,5-diol, resulting from the deprotonation of the 5-hydroxy group. It is a conjugate base of a 3,6-dichloropyridine-2,5-diol.
11519070	3.4504042 10.265147 -1.355091 -4.7907434 0.06963374 -5.052905 -12.194049 2.0612986 -9.056353 8.065976 8.262897 -4.0047317 2.0735745 8.76047 3.736891 -1.5806098 7.0610313 2.0431595 -6.969633 6.0896297 -7.5131483 1.7737253 -3.3679605 -10.401944 -3.9186502 -0.48286316 -2.8456388 15.193901 -3.8309698 -5.127023 -2.992938 -0.6375176 1.8250877 2.9746673 1.5475724 2.577644 6.8803997 4.480575 -1.5815927 -0.7025936 -7.712007 3.2515152 10.913315 -3.1568122 -6.7490525 -6.689435 11.259524 -7.9895973 -4.323671 0.4736053 9.918293 -1.5663072 4.454418 -0.6518475 -4.597226 0.7928883 -3.1154103 -3.0587404 -6.884497 0.3411311 2.4407146 -3.1030688 -1.7808834 9.993679 1.8687837 5.0575085 -5.221611 -4.033285 0.5089371 3.2970672 -4.0349755 6.296672 -2.230271 2.1654282 0.23491943 -0.87301946 -2.8648045 11.715583 6.0294 6.765104 2.594951 -2.8890095 4.290196 1.1550381 -4.834689 -4.7379155 5.4190164 -4.95269 17.822134 -2.1827126 -0.028247576 -10.767649 -2.116585 2.9895046 -1.384878 2.6282227 -2.501398 -1.6884704 -9.005386 1.7045673 -2.391897 -4.52015 -5.443811 -3.2375274 2.3542173 4.7497315 -1.23663 -8.880265 1.7948416 6.925553 -4.6620054 -3.4946558 -5.462679 -3.2185407 7.4428587 -4.600052 3.1951013 0.5273851 0.6725447 7.0572677 0.48458445 -0.32312083 -7.833465 -3.263557 12.353355 -13.655705 7.172044 7.0667715 3.5513878 4.9306736 7.341901 -2.5923436 -11.263992 4.521532 6.721006 6.1779737 -1.5230792 -5.362548 0.72264177 2.854184 -5.986145 3.721309 3.4933765 5.9571915 11.6678295 -10.818631 -3.1435502 5.414507 -8.158602 4.95797 10.839249 -9.678733 -11.383461 2.6098776 -2.1076488 1.6343373 1.2077909 2.4262593 5.005908 -9.665515 -2.1250474 -0.77608836 -9.916673 -3.9719229 0.026959956 -1.659928 16.085705 4.57691 -4.304573 -3.7079391 0.7206712 -2.2914057 8.217333 0.9728461 5.1570673 -6.3840837 5.0811067 0.8629997 -12.051597 0.058995336 8.687733 3.0499058 -8.672779 -3.2144384 7.090317 3.4080613 -8.034254 4.7236896 -4.3528614 1.6475106 12.182685 0.0146638565 1.8941495 -6.2588105 -5.4300494 -2.4468017 6.136312 0.10735745 0.038038228 2.2491803 1.1639583 -12.056347 5.138438 6.932805 4.812513 2.3601656 2.374874 -3.3522685 6.599945 7.9443426 -1.9107754 5.9306393 0.31429577 -0.6838442 5.11264 2.1910477 -5.6082077 1.1408817 2.1485822 -0.7017506 8.931932 -12.023138 -8.360249 -5.4830694 -11.543825 -4.1537943 7.311098 -2.0185735 1.9285077 -0.9568129 3.1430442 11.869821 7.147188 -2.3170228 -2.002641 3.5349033 -2.283536 1.6629609 -0.0026178975 -2.5164993 -1.3247797 -8.234551 -6.121518 0.17428373 -5.389551 -3.3150787 5.391546 1.710071 -8.037376 2.4698071 1.6572992 11.4657345 8.318081 -3.8956144 -5.5813007 3.5034184 7.1291 -9.102686 0.4675785 -7.999905 -5.9646654 1.7652594 -8.935182 1.1249022 -6.9200625 -6.7403526 -5.526495 -1.0573298 2.3305397 6.6040516 0.6832455 -2.2837338 3.557864 12.38547 15.383045 -6.5637794 -0.447257 3.9411252 -3.9131968 -4.049001 -12.294734 -12.457782 -12.310764 6.1462293 3.897237 -4.106265 4.6344914 -3.862227 5.7520165 0.48164722 2.5712397 3.5000308 10.826442 -0.9485933 6.0150127 -8.965073 1.6709148 0.9497839 -0.006616531 7.183615	Umeclidinium is a quaternary ammonium ion that is quinuclidine substituted at positions 1 and 4 by 2-(benzyloxy)ethyl and hydroxy(diphenyl)methyl groups respectively. It has a role as a muscarinic antagonist.
56927957	8.8448105 8.008973 0.91397244 -3.7741203 -2.5951102 -4.08018 -1.6389109 4.9945135 1.6389621 9.230197 13.600963 -8.002555 -2.2094047 8.842033 2.911854 -4.9167237 9.900558 -0.26812646 -11.062492 1.8241006 -5.396547 -12.180164 -9.627839 -0.95979553 -10.0763445 3.7011774 -0.8190169 15.021826 -3.894391 -8.360034 -0.48057574 0.9161654 -1.6015849 4.997324 13.32915 1.253668 -0.5509531 6.8056803 -4.4819794 -0.94298136 -6.237761 2.5021644 8.40944 -8.755236 -6.110183 3.1519365 3.141106 -1.4136908 -2.9438329 0.4446627 10.199128 -7.0671377 6.79513 3.7147315 6.1762624 4.8751497 -2.6679375 3.2094092 -5.9420514 -3.2901177 8.939516 -7.670618 -0.66287553 13.955202 -2.0503316 -1.5969014 3.95642 1.5701296 6.2507877 -4.311664 -3.2410448 3.0583746 -12.131064 0.079070956 3.4549515 -1.7593111 -4.4586973 8.708855 3.6755638 1.5874562 -3.8104832 -3.8737645 -3.403372 4.5158415 0.68362355 -2.755251 6.5669613 -2.1799424 11.917311 -3.5970366 2.5191472 0.78975356 0.30644006 0.29667705 -4.3002443 6.573981 5.70154 1.9159707 1.0450381 -1.1458869 5.799468 -5.943317 -7.618326 -0.57576835 -0.7351083 3.3924916 -4.1345477 -9.319578 1.5623902 11.506908 -9.772663 3.3540816 -1.9782739 -1.2356937 9.282163 -2.0151243 -1.3128741 -4.7814074 5.9614124 9.137802 8.146937 3.236192 -7.3458366 1.2575414 7.5990567 -15.220554 12.235449 6.38013 -0.13689011 11.104798 2.710751 0.35019413 -11.773238 5.0647383 10.759751 3.4938402 7.9970393 3.4198685 14.526823 8.342768 -4.5433273 -1.0793939 -2.124005 6.579971 4.7610683 -13.013526 -4.4592147 10.411901 -7.146722 0.96951544 -3.4143465 1.64939 -12.54553 0.33781153 4.8905706 0.3557355 6.735572 10.721294 11.246962 -5.628895 -6.794435 4.499266 -8.98972 -5.3029637 -5.13759 -2.0425172 9.311687 4.889884 -10.229621 -1.8843882 5.3197207 11.019871 0.34896144 -0.6792003 -6.4289093 -4.664568 4.68081 7.849773 2.2683175 -1.2972212 -5.5742974 3.7574658 -8.933711 -1.7771183 4.8858256 -0.31374648 -2.7096105 1.219162 1.4091433 1.0265477 4.997527 11.583021 4.634293 -5.3631825 0.39326733 0.48408833 8.4740925 -2.5304193 -2.2554796 3.5181816 -3.065915 0.447838 7.4992614 11.630365 4.532979 4.0934796 3.9389756 1.0839859 5.297064 8.085804 -2.1189106 -1.9808445 -4.9688344 -7.7820926 1.4562564 -1.5158349 2.33541 -1.1263589 8.153093 4.031615 2.1983328 -2.2867558 -6.2934513 1.1200835 -4.1151395 -7.7406483 -3.0414453 0.52962464 0.08518307 4.7206593 -2.1653214 3.2016554 0.5170575 -4.4918027 1.6197335 1.0671337 7.1116195 -5.188175 -3.2319622 -10.802034 -1.1867251 1.9099377 -4.0939403 -2.479625 -1.3397995 -0.46444482 -1.4067173 6.028527 -1.2146082 -1.812388 2.4202983 0.5021893 -0.0012021661 0.76746905 1.1658058 6.989711 3.9025683 -7.6664553 0.63443637 -2.1216085 -5.8507137 -1.4219418 -3.6489682 -1.7753382 0.78194124 -2.700668 1.6538923 -0.74240994 6.1978345 -4.3530354 -0.63285685 0.3993228 3.196106 3.7740352 8.029382 3.8648186 -1.3944839 -4.235795 -0.9189358 -2.1144204 -6.1068883 -4.2238774 -7.3057146 -1.2388334 2.852661 -6.830262 -6.643773 -2.7936268 9.717732 4.448252 8.322757 0.033291586 10.180029 2.3850927 -2.0497398 -10.563295 -2.384228 2.1115475 3.9986253 8.399971	Copal-8-ol diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of copal-8-ol diphosphate; major species at pH 7.3. It is a conjugate base of a copal-8-ol diphosphate.
5281777	-5.3609915 5.486481 1.0703927 -2.1451414 -0.6822481 -16.720598 -6.742496 -0.6929312 6.649661 2.105359 10.0970745 -13.1777315 -5.2275476 19.883125 11.110246 -0.88987535 9.4457 -3.7071269 -25.394651 12.819457 -4.587372 -12.156981 -3.2107027 -7.8480806 -4.3126526 -0.10515334 -1.4924678 12.976803 -1.403823 -4.2817936 3.5755165 -0.8017988 7.230186 8.656959 9.675479 4.778827 -2.8824108 6.5107627 3.0557911 -3.4600976 -4.430616 4.9626822 -4.4429064 -9.3693495 5.735426 -6.4760184 8.40831 -4.9658375 4.2014413 16.00217 9.605017 -4.210701 8.193074 5.521064 5.4791975 3.8664377 -7.8238344 -1.110749 -6.5957804 -3.815596 -2.91402 -6.413838 -4.6412263 6.529477 -2.241262 -4.2730265 3.5774262 3.82309 -0.7582101 3.0169845 3.3183694 -0.25046405 -3.9379811 3.8479517 -2.6746933 -7.226202 -16.147194 19.391554 8.852339 10.85599 -3.784498 -9.223318 -2.6982338 0.97087055 4.5780296 -1.215257 0.28875777 -3.602992 16.435297 -6.4453287 -4.541169 -7.0825152 0.75834095 0.29311424 4.3143797 0.25441962 6.849434 2.7094073 -1.4959532 -1.4217795 3.219918 -11.219754 -13.614884 -3.3247592 8.865649 5.7795906 0.40489218 -7.888359 4.40862 0.9372468 -7.731986 1.1664106 -2.9981155 -1.6048164 14.976658 -8.179978 -1.6843641 0.13415922 7.2894473 9.767589 11.129043 1.55087 -9.436249 -2.661076 11.126761 -17.464602 13.883582 7.7804337 -13.706368 6.071935 2.6075945 3.5584772 -13.896618 8.624947 21.72014 8.566043 1.6930182 -4.619778 9.757683 15.654784 -9.391149 -2.8209248 -2.7875662 6.4863935 19.986206 -11.348894 -5.261275 6.1193423 -11.328491 2.7196724 13.371316 -0.89135885 -20.804567 5.2619295 -4.719323 7.6917124 15.205322 4.721343 9.799163 -11.7137575 -13.35846 1.883885 -5.5049386 -4.1440673 15.2457285 -5.4883194 23.597813 10.562301 -6.9043646 -3.804872 5.5856733 7.2989426 9.926211 -4.52636 1.2013097 -0.8550668 9.544806 8.336673 -5.889198 2.4594018 -0.5211041 -0.4868486 -13.22408 -5.1250277 5.468537 -6.084739 -4.908224 1.6045369 1.235159 1.4393082 5.573423 -0.33607978 3.295138 3.402172 -6.274838 1.9963341 4.116353 -4.0123963 -0.5287874 -1.438448 3.5647023 -7.0398097 5.580916 9.256586 1.7553308 -0.55718905 -4.8823633 -0.7860673 4.1702695 6.226921 -2.9703116 5.292396 -3.8000925 -2.8790998 2.8545215 4.5755625 -1.3525513 7.1230083 1.164175 -6.1426578 2.9902062 -10.339901 -5.7406874 2.687038 -7.9927197 -7.1407866 6.8943133 -2.394454 4.675259 -4.7327566 4.6318817 11.760839 2.672058 -2.677133 -5.035903 0.20568264 1.8968909 0.7724669 -5.842736 -5.078745 -1.599664 -7.912159 -5.8080482 -1.3126276 6.716254 -0.44685867 5.1984487 -3.5168343 -3.3241885 0.45126915 0.31945333 6.82697 3.8463542 1.4978898 -0.69489706 2.1671531 1.3113474 -13.486518 -0.22812575 -5.0773168 -5.4318357 -9.604758 -3.8507147 6.732193 -6.696795 -1.3036819 0.14973295 2.6899276 3.041731 5.6240406 4.915031 -4.191374 0.7893505 11.529625 18.369709 4.460968 6.0061426 2.385255 6.8711953 0.60945076 -11.37458 -8.8748255 -8.714398 8.349241 11.925064 -9.9951105 2.5385945 -1.7031662 13.608086 2.774074 1.8144653 -0.3764614 17.4642 -3.8578353 5.0351787 -10.951008 -0.32813346 -3.516113 5.63497 9.2832985	Iridin is a glycosyloxyisoflavone that is irigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a monosaccharide derivative, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from an irigenin.
91825560	4.0277085 10.214727 -3.2874713 -6.5157537 -10.905107 -12.579829 -9.804197 -2.427192 1.5983968 9.723997 14.723882 -10.029987 2.6267476 12.558595 3.837199 -4.7316213 16.224457 -1.4970821 -19.198757 5.6325874 1.3543774 -16.13445 -9.159219 -2.6889644 -9.791552 -3.6609557 2.1368103 22.185057 -2.9572895 -11.002513 1.128608 -4.645065 -3.131935 9.922959 13.057765 3.3373446 -1.0338542 9.112446 0.14785835 -0.75873655 -3.1492186 9.359077 11.403305 -13.318925 -2.9692917 -11.191472 1.0894852 -2.9147952 -1.7110381 9.009719 15.42664 -6.137416 7.4544 6.054238 4.296284 9.458917 -6.385808 1.4893411 -3.7434962 -2.2199073 6.702552 -8.958975 -7.5284657 18.971247 -6.1969347 1.4135467 9.884098 5.882097 6.7974606 1.110852 -3.3084514 4.3706822 -12.987663 0.6548799 2.8604925 -4.694539 -13.995841 19.91722 8.461283 13.723422 -4.8224287 -5.3020916 -0.9944269 12.793031 4.0444956 -7.5544624 2.0362425 -6.7652817 20.771381 -7.09936 0.8383709 -1.9976252 -2.5398223 5.4187365 -4.9998455 6.4978266 7.6524425 4.633017 -4.0964165 -5.982569 4.1337667 -18.162653 -14.250187 -4.1241865 5.6377087 7.7707424 -4.9680414 -18.074858 -1.970908 9.707544 -8.062426 2.1700158 -6.836758 -5.3511057 12.639483 -4.1916356 -0.5332003 -0.9126621 5.818105 12.871291 3.4371223 1.1997077 -2.4339957 -4.379534 12.473326 -21.26092 17.709812 7.1043653 -0.969077 14.677002 5.6452723 0.57562196 -16.201054 10.0656185 18.005236 6.0858426 2.0572605 4.441894 17.472664 16.953436 -7.6816025 -2.4566786 -6.096364 6.168404 10.1003 -18.818798 -8.284494 6.689815 -9.389508 -3.4150667 -2.8533466 -0.77057695 -19.523964 5.689771 6.842729 -2.5879216 8.174751 7.9964166 11.480673 -12.232995 -12.192932 6.5381584 -4.0353765 -9.264649 -6.117107 0.07611029 20.686981 11.511789 -17.574959 -4.8493376 3.1735678 14.513799 4.7966638 5.549154 -6.583297 -5.907181 6.34035 14.904445 -4.2638693 1.5947942 -2.0206869 2.7965393 -18.58861 -3.1400201 3.0113037 -1.12131 -15.6108885 9.171143 2.81257 2.7445683 9.159007 7.676101 7.489602 -5.830957 3.8271682 -3.0720057 20.616167 -0.49193624 2.3107314 5.295938 -2.9191613 -3.9564586 4.359467 15.949628 3.2698839 3.0995877 8.745187 0.05961013 8.520949 9.397795 -0.64384025 -0.008750945 -1.8699517 -14.848137 6.1057034 3.675893 -1.6959747 -2.9838362 5.046852 6.9017987 5.5166583 -6.4630136 -8.671797 3.4694848 -8.121264 -4.9389253 3.8879805 2.7774062 1.5498714 6.294318 7.4500785 8.408942 3.7157648 -8.169921 2.2758806 5.1325192 2.0032706 -2.7514784 -8.550808 -14.149693 -3.9979897 2.2856631 -10.4208145 1.6923913 -6.6202326 -7.521731 -0.38035512 5.1887894 -6.798256 -5.4590197 5.983809 5.556708 -6.7686815 -2.2051244 -0.9175091 7.335712 4.4728146 -4.436474 3.5499318 -2.0588903 -6.9799604 -6.5276494 -4.983655 0.6862302 -8.5192175 -1.5606962 -1.3932221 2.1272948 5.118418 -2.4830558 0.09529261 -7.383333 -0.098878965 19.64366 8.771121 -2.1381598 -1.8449591 6.1788063 -0.9185468 -4.5151973 -24.826271 -2.3362198 -6.0498066 7.404801 4.5573163 -7.031511 -5.839952 -0.9728114 16.531662 3.386633 10.695798 0.2869516 19.83429 2.6041088 -3.7570481 -20.70897 6.093293 -4.563355 2.8733425 15.207915	Trichagmalin A is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a limonoid, a delta-lactone, a bridged compound, a member of furans, an organic heteropentacyclic compound, an acetate ester, a methyl ester and an enoate ester. It derives from a tiglic acid.
159269	1.5390583 5.261244 -1.9110943 -0.41853255 -0.45087323 -6.026351 -1.2027037 4.058881 6.135984 0.9664023 2.2633703 -5.30569 -1.2655343 9.847244 0.5922556 -0.8492243 4.2774596 -0.97650373 -12.748141 5.70657 -2.7958145 -6.2145505 -5.0650597 -2.6948228 -3.266899 -0.9562092 -0.061722547 5.4491434 -0.7234405 -5.090947 0.5525776 -0.31066126 2.905774 4.3673916 6.5762243 2.2114065 0.21686533 3.8883452 -1.9038994 -1.5686057 -1.5492263 2.1922827 2.0384684 -2.0493505 -2.7939796 0.6494397 1.4088382 1.92396 1.7178482 3.5880048 4.001725 -3.2397301 2.6174014 2.941029 2.3269572 -2.6015415 -1.6203843 -2.1952577 -3.094892 -0.7889297 0.16872583 -0.08772194 1.3659761 2.9114604 -3.6100805 -0.28344527 0.024795413 4.547397 0.70400715 -2.0290706 1.1975958 1.7806946 -3.597862 0.33339232 -0.6692186 -2.3134148 -5.5296197 5.3673615 3.9006867 3.129088 -2.3878348 -5.078473 2.270257 3.461891 -1.2834347 -1.4712813 5.2202272 1.2614967 4.46094 -4.8270483 -1.365521 0.5147699 0.781595 1.1702712 -2.0353634 0.97412926 2.1851761 0.6059934 -1.2822076 -1.3375775 -0.64907986 -1.8807111 -7.3665867 -0.78142875 6.0855045 0.594052 1.0545392 -1.7128017 -0.50016737 4.2402077 -3.513601 -0.44321796 1.2575794 -1.5579141 6.325403 -3.6507118 0.48308083 0.49452454 4.4059334 4.309284 4.7103505 0.012878999 -8.178157 -2.9959707 4.710777 -7.307275 7.72703 2.4617755 -1.2717403 4.8458576 2.934215 1.2866071 -8.297725 6.2883534 10.681302 1.5989017 5.3863115 0.8105657 6.1970325 9.135874 -0.2291205 -1.6302798 0.7393586 3.360903 10.145484 -1.7747543 -3.439682 8.339427 -5.590014 0.2632942 4.782721 1.5786788 -10.879912 -0.40622997 -1.1618814 0.90481323 8.075056 4.307535 4.7298684 -3.9231431 -5.529438 -1.0278271 -9.661443 -1.5567749 1.2556065 -4.6103425 11.253874 4.306158 -4.8226905 -2.0425477 1.7010703 1.0259175 5.4831347 -2.9938293 0.33697662 -1.5858908 6.1650715 4.620202 1.7042056 3.7647724 -1.2208551 0.7770666 -2.19472 0.16370387 3.031193 -3.3703346 -1.0891441 -1.168752 0.39726913 -1.5864978 5.0554934 1.7609012 -0.2423496 -0.5934904 -2.4837852 4.122536 -0.35341188 -2.1503837 -1.0752243 1.350801 0.89041334 -3.1605809 2.207286 4.161314 2.9266531 1.8980546 0.9450569 -4.262988 2.1816416 3.329396 3.2979913 2.264275 -2.0922904 2.8292675 -0.040810984 2.8142645 0.7787222 2.2208436 -0.97894984 -4.001881 -1.6257501 -5.513205 -3.0873022 1.265821 -4.362403 -4.9477034 -1.7831326 -2.5262883 1.2829655 -3.2922947 0.94594383 2.7027316 1.1563164 1.5722911 -3.317588 -0.5805348 3.8542817 1.008728 -1.7831322 -2.274547 0.40733865 -5.450971 -4.281552 -0.18793425 2.0272055 -0.66513103 2.6755948 -0.6921959 -2.1855164 -0.28579396 3.4156435 3.7557516 0.0011160374 0.5899356 0.44882476 2.9636407 1.019452 -6.8771176 -2.4671848 -0.93765837 -2.193712 -2.185511 -2.910794 2.3352382 -2.8625882 -1.8202335 1.6482798 -0.20603731 0.8666693 0.2244088 2.1803312 1.0568019 0.618624 0.18865362 6.420238 2.3568995 2.602403 -1.9999497 0.43431568 0.19867095 -1.4357344 -3.3654 -1.4895834 1.3869202 3.1450415 -5.7014527 -3.218652 -1.1546353 5.064261 1.1337407 -0.8067317 -2.83814 10.085437 -2.7950346 -0.23595701 -6.1295557 -0.714306 -0.39825192 0.5933764 2.548045	Telbivudine is a pyrimidine 2'-deoxyribonucleoside that is the L-enantiomer of thymine. A synthetic thymidine nucleoside analogue with activity against HBV DNA polymerase. It has a role as an antiviral drug and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It derives from a thymine. It is an enantiomer of a thymidine.
131801250	2.8836486 3.8995986 -1.1098527 -1.7595026 -4.6273084 -3.9538107 -3.949778 -0.7745208 3.134826 7.497849 4.5219874 -3.6814938 -2.257213 11.817149 3.1648352 1.7092736 11.637798 -3.730775 -10.492628 5.4005785 -4.5762863 -11.114843 -6.900488 -0.79391354 -7.9483795 2.4805472 0.44004366 11.105661 0.34137028 -4.661183 1.6414135 1.0397007 -1.3775939 5.7842026 10.65274 -0.5500687 -1.4710737 4.96082 -5.765961 -0.8678366 -6.1018696 2.9401414 9.718171 -1.5406324 -1.0029215 -3.0163326 1.3283352 -0.9169899 -1.1095246 6.225646 5.605866 -5.534773 6.9853806 -0.72508097 3.6370156 7.292454 -1.4729302 7.9124002 -1.9757298 0.18069103 5.7337956 -4.3154316 -3.261309 11.385784 -3.1565216 -3.2580278 2.707008 4.2542634 2.61418 -6.0778527 -3.6757176 2.8726187 -7.2085743 -0.2829721 3.6633728 -4.3538895 -4.3206096 8.581526 4.227873 4.843124 -3.3322861 -1.6469133 0.1540752 5.8876643 2.7261245 -4.5318522 3.1539128 -4.427741 8.190349 -3.1457682 1.1183926 -0.07154316 -1.2536665 1.959842 -1.6334088 3.2087224 1.4968783 2.4574842 -2.926561 -3.2563338 3.511457 -8.338399 -7.116278 0.94855654 5.532894 5.3418703 -4.751566 -6.732089 -2.5472133 5.756936 -7.6362185 2.683817 2.774887 -1.2826207 5.5371304 -6.5266848 -0.86999106 -0.8921975 6.0222325 6.301527 3.4241471 2.4903316 -2.8604562 -2.7923203 6.9323196 -11.377967 6.9777756 1.6945074 -6.0736585 6.7267365 1.5529788 -0.6072712 -9.014168 2.5548909 10.093631 3.3795054 4.3231196 1.2332994 8.619506 8.150242 -5.304285 0.78167945 0.48182774 3.3274755 3.8591495 -5.117877 -5.637894 5.8223844 -7.3245344 0.79805434 -2.481157 -1.119739 -7.786923 3.0827193 4.101752 -1.6027777 5.7280736 5.274694 7.5373697 -5.7232814 -5.9660697 3.1466606 -3.6770964 -2.0129442 -7.523163 0.63450134 8.60067 3.4190984 -5.77624 -3.313754 1.5235009 5.99815 1.1441246 0.46527353 -2.0750268 -2.830394 0.61767185 5.4496 -0.32689357 3.4981878 -3.3863149 3.8201835 -6.097877 -1.0960281 4.84254 -2.902167 -5.196534 -0.88243484 2.808263 0.8539883 7.264624 5.305408 3.075805 -3.2671692 4.0359597 2.0218985 5.531957 -0.88780797 2.3054426 3.4282625 3.575429 0.212212 5.698617 7.150468 1.5970799 2.5330067 2.5000718 -1.1297896 2.7884417 4.8182387 1.0586903 1.3409296 -4.8257613 -6.0019383 1.5470518 2.4620595 1.3543136 -1.958004 0.02689454 -0.4838843 3.4878016 -4.127855 -2.9889855 2.2562993 -1.0243094 -6.152712 -3.6867301 1.8062065 1.4090458 3.6289327 -0.2593299 0.4602933 5.075723 -3.0024333 0.7033251 1.0444056 4.6510963 -0.49820334 -2.3040173 -8.009894 -4.2742734 0.22951573 -2.2493315 1.2570282 -2.4577727 -0.20673528 -0.81163013 3.407642 -1.609568 -4.564582 2.193056 1.8262547 -3.679745 3.3014905 2.33959 6.7023726 6.0027766 -5.176125 -0.23812455 1.3512076 -7.2546115 1.5045743 -5.753414 -2.1207132 -5.2501273 -2.479686 4.0758157 -0.94861555 4.696369 -0.87698936 -0.87121356 -1.7105896 -2.7508075 5.393942 4.7838345 -0.80763113 -0.23577425 1.9834943 0.4281812 -4.588973 -9.001659 -3.4776616 -0.42678586 1.8692198 -0.2886356 -6.363224 -9.421282 -2.1929438 8.285895 3.8214676 1.8622088 -3.3343847 12.682675 2.5977087 -3.260303 -9.417368 2.0585794 -2.7677035 1.3695158 4.977816	Ent-cassa-12,15-dien-2beta,3beta-diol is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogens at positions 2beta and 3beta have been replaced by hydroxy groups. It has a role as a plant metabolite. It is a diterpenoid, a secondary alcohol and a diol. It derives from a hydride of an ent-cassa-12,15-diene.
90657687	-2.6026614 5.368796 -1.5068934 -1.7415797 -1.2327585 -10.485716 -7.000952 0.27136093 -3.185704 3.8390105 11.840323 -9.808447 2.755555 12.507735 7.669705 0.28371882 6.595797 0.4912251 -14.038317 8.205052 -3.1404366 -5.2383513 0.74593484 -8.173884 -3.581403 1.282252 1.9751592 13.954645 -2.2118273 -3.2907288 2.124052 -2.9714255 4.6749945 6.9430914 5.056869 5.0656075 2.9300961 3.4017615 1.0621312 -1.3032948 -2.1715438 3.3656304 -0.58088887 -6.822245 3.039255 -5.8116503 7.0797954 -6.6162624 1.9251192 4.9479437 7.5417376 -1.7662706 3.626851 2.9818509 0.8377694 2.5001688 -7.5401144 -0.99056864 -2.3925266 -2.542917 -3.333607 -1.202674 -4.1209846 6.2713 -0.6422455 -2.7302406 2.4242506 2.7060304 2.9782274 -1.1741421 4.025256 1.2219853 -2.6536772 1.6480179 -2.071544 -4.207466 -11.514629 12.512923 9.18302 8.892905 -0.18385693 -5.119247 0.06812022 1.1335549 1.684659 -3.7933736 -6.107322 -5.539564 11.1025505 -3.936467 -1.7432818 -4.9955883 2.2337728 1.1213574 1.0577884 0.7813906 2.587156 -0.44556978 -4.2997384 -1.4835681 2.3026948 -8.570381 -8.127799 -2.471703 3.7129455 4.0312595 -1.1120598 -7.536592 4.0705523 1.0188813 -4.321467 -2.2780175 -6.04027 -4.009078 8.20144 -4.394393 0.61027026 2.845624 2.815754 6.7027783 6.402072 -0.15482748 -1.8407354 -2.2074656 9.562201 -12.067572 8.726194 6.403404 -7.289375 3.021187 2.0844789 0.44754317 -10.735305 1.6258087 10.343814 5.768969 -0.7642928 -4.4000206 5.937228 9.353823 -2.9159741 -0.3794297 -1.0701741 4.338528 10.324052 -10.838537 -3.5802023 2.1096842 -6.6209683 1.6758536 6.392317 -2.9180472 -14.433304 3.4391496 -0.61253595 3.4976358 6.3703847 0.45243096 3.993347 -9.0098915 -7.9461703 2.2023702 0.027691066 -3.3091872 9.168308 -2.2485673 10.4123335 8.560227 -5.2025356 -5.1249113 -0.18824874 4.818458 6.0258355 -1.2672895 1.5158467 -1.3985788 5.003923 3.0527737 -4.6820717 1.7655108 4.197292 -2.2671309 -10.34313 -4.523565 4.5240107 -2.964683 -7.385147 0.119285256 0.0050795227 1.1088141 4.0784655 -0.8275362 3.6725345 0.30346873 -3.4931972 1.90075 7.03576 -4.1329784 1.7669489 0.6069344 3.6334078 -5.036688 3.422336 4.441342 1.0073396 -0.7600072 -1.4780712 -2.9773932 6.391844 2.2029443 -2.3970118 5.7149854 2.3058245 -5.1436205 5.117087 0.37943655 0.18574429 1.7348118 0.8312618 -3.7180989 4.3981805 -5.828229 -8.130467 1.1358402 -5.9923987 -1.2796537 3.6132238 -0.52672696 0.28146148 -2.0573678 5.394101 10.178488 1.9020841 -2.817282 -3.0667531 -1.0799167 -2.859832 -0.7332736 -3.652122 -4.1279693 -1.5762744 -5.6430774 -3.532491 -0.5651163 1.4696356 -0.47694454 0.47993296 -0.22049129 -3.8766594 1.3647807 1.8695232 7.4852076 3.6454 2.213363 -2.7792983 -1.4762318 4.51708 -6.7067757 -0.51827574 -4.5456963 -1.9002558 -7.059285 -5.6219497 0.8440612 -8.801405 1.4148861 1.8933536 0.89521444 1.0569117 3.6936386 1.1947738 -5.4454064 1.2319 8.9074 7.3143473 -1.3107357 4.6567535 6.6542635 3.3007529 -0.68374324 -13.596758 -3.3001065 -6.5860186 7.6221056 6.6295834 -4.714341 3.31276 -1.2424526 7.525817 2.3672464 -0.033801027 0.13554896 8.125262 -1.9681146 2.1101637 -4.45084 1.0101423 -3.3250098 3.374622 6.830256	(-)-DCA-CL is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is a member of 1-benzofurans, an alpha,beta-unsaturated monocarboxylic acid, a lignan, an aldehyde and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (-)-DCA-CL(1-). It is an enantiomer of a (+)-DCA-CL.
3870744	-0.6775779 0.28652588 -0.27488708 0.6712122 0.09460157 0.032729868 0.38175496 0.32960367 -1.0039366 1.0514886 1.3922745 -1.5173322 0.46288097 1.1836317 0.51702523 -1.0477625 -0.15931514 -0.61733204 -2.09475 0.8677115 -2.1558857 0.16272758 -0.7035961 -1.0798582 -0.7296848 1.2147511 -0.9620049 0.38210446 -0.96943694 -1.1985403 -1.4892437 -0.23495351 0.4897412 1.7792442 0.86871356 -0.18822905 -1.2305286 1.0243214 1.1865407 0.6470374 -0.2032189 -1.3305336 -1.3244739 0.4099394 -1.3150125 -0.023565225 0.7325197 -0.56434727 -1.1171273 0.015121125 0.91768265 0.029855099 1.2615442 1.1189855 1.2471824 0.55123174 0.13575338 -0.32179764 -0.9460977 -0.7651215 0.1027924 -0.24271962 0.58541775 0.25558233 -0.5416403 0.7288709 0.07565289 0.3979741 -0.3166152 -0.28372702 0.54336536 0.4088773 -1.5344975 -0.3718362 -0.84210503 -0.78932995 -0.9698217 -0.51000094 0.9452201 0.47537 0.13673031 -0.38164854 -0.61686313 1.3748969 0.114981174 -0.10924211 0.1835896 0.8827848 0.4495251 0.6463215 -0.82122874 0.16022529 -0.6196381 0.2827188 -1.2784326 -0.1120488 1.7717341 -0.71210134 0.4328627 0.663119 0.98096436 0.163091 -0.06608537 0.6835016 -0.59095395 -0.03702507 1.1252453 0.01270999 0.8837294 0.97226495 -1.4934604 0.8786233 -0.68089557 -0.49332714 -1.0269117 0.896789 0.06255767 -1.3988366 0.88718855 0.502204 1.294296 -0.5294624 -1.203837 -1.08712 0.11393768 -0.997195 1.6156335 0.14243428 0.34301203 0.957747 0.9064946 -1.5901728 0.14015639 0.35707888 -0.08276104 -0.15448834 0.91817844 -0.64732194 0.89007753 -0.008356173 -0.80966693 0.43728557 1.4052418 1.5793598 2.069377 0.30071053 -0.5313759 1.1660373 -0.80953956 -0.44123492 -0.15211976 -0.79646534 -0.946137 -0.22533692 -0.36801586 -0.07533696 -0.16344185 0.21094555 0.57469416 0.21128404 0.100618154 1.030447 -0.8352327 0.117526606 1.2137374 -0.92927164 0.5964627 1.0853082 -0.19036993 0.11059979 0.18658999 0.61425495 0.23915285 -0.07879904 1.345748 -0.7398184 1.7421746 0.3124359 0.60457724 -0.74959236 0.2917134 1.0774401 0.032855347 -1.4549247 0.7167704 0.30420926 -2.088422 0.22562994 1.8512431 0.5113986 2.4548411 1.8999512 0.2498551 -0.6138183 -1.2266794 0.0436804 -0.36174428 0.43303397 0.8762705 -0.68905497 -1.2225546 -0.61451584 1.2000117 0.8052342 -0.5080721 -0.43652833 -0.92322004 -0.5284474 0.7486196 0.6910895 -1.2126322 1.568785 0.48389253 0.48095974 1.2122669 0.379242 -0.5647991 0.9904784 0.33965963 -0.015046567 -0.011189226 -0.72407526 -0.44741005 0.21311143 -1.9425646 -1.0545816 0.6869131 -1.6748194 -0.44744354 0.3715267 -0.3588013 2.1774504 -0.0019191392 -0.86935294 0.9156539 0.4914845 0.33524513 -0.1976532 0.6054746 -0.026210852 0.81724983 -0.92243093 0.06627141 -0.6353792 -0.77967167 0.108403236 1.5137959 -0.30148545 -0.69641185 0.52350795 -0.38944587 0.93031996 0.6628931 1.4754299 -0.6094266 0.70148134 1.0155488 -1.7066053 -0.021012045 -0.84893215 0.40013254 -0.26081863 -0.6458708 -0.3566655 0.34187955 -0.11683963 1.1020061 0.6183055 1.3455291 0.72781587 -0.5258254 0.26057488 1.568152 1.5077953 0.6944115 -0.81624174 0.89962494 0.7334204 0.85264635 -1.1040957 -1.164824 -1.1742777 -2.1163185 0.25764602 2.2867663 -0.29264402 0.31547907 0.16540278 0.6260394 0.325339 2.4579334 -0.24199018 0.104960695 -0.9076291 0.41952392 -0.10037348 -0.26107022 1.3011022 0.49893516 -0.5929072	Methanesulfinate is an organosulfinate oxoanion resulting from the deprotonation of the sulfinic acid moiety of methanesulfinic acid. It is a conjugate base of a methanesulfinic acid.
56927992	4.0870605 5.469664 -2.594676 -2.2036626 -4.7333345 -2.138823 -6.6288147 -0.6869843 -0.9260761 5.8611383 6.7184234 -7.2112885 -0.43965226 11.302205 3.4534914 0.43776906 6.2930474 -2.3721352 -7.35053 5.0235386 -6.149315 -7.9328628 -7.468084 -0.77475727 -7.314695 2.4539242 -1.1358113 12.302273 -0.7410913 -6.170422 2.1054387 -0.27427155 -2.4738088 5.980411 9.130414 1.2841159 -0.24221298 2.2156637 -4.227634 0.58292043 -4.480798 1.7036675 10.233836 -2.501789 -2.193673 -2.923105 3.3861263 -2.1128001 -2.0924578 4.2937427 6.375322 -3.9706585 3.4832733 0.3917706 1.4014069 5.5431547 1.7237082 4.5927424 -0.88578105 -1.1702092 4.368579 -7.694999 -1.7690009 9.943251 -2.350621 -1.5530491 2.5161455 3.0198267 -0.03586904 -1.5799125 -3.749171 3.5141954 -5.1108947 -2.6003187 2.2961652 -2.8747487 -0.25545913 9.379453 4.0944886 5.566365 -2.6604066 -0.81331074 0.4634634 6.31127 2.78869 -5.9457955 3.2941782 -4.892953 12.718976 -3.8388953 0.82078683 -3.4317055 -3.0341384 1.386622 -0.47959197 6.875717 -1.0738741 2.7933612 -5.531819 -1.2019136 0.38907743 -9.232414 -5.4762487 -0.35786122 5.0258675 2.187147 -5.245287 -5.0919843 -3.579624 4.860926 -5.8391576 0.5711953 -0.05827312 -0.3791355 4.569021 -2.9206285 -0.9093926 -1.2275075 4.2052073 6.4899225 1.6911173 2.8960373 -3.213392 -0.32186466 6.0582175 -8.126224 7.583135 3.8659508 -2.6330752 5.0739803 4.3456407 1.301348 -8.51078 0.31476417 6.28302 2.2722795 1.0816994 1.9413316 6.6121893 4.7870407 -4.5222116 1.3270631 -0.9686463 4.0294247 0.90941197 -6.4334974 -4.8231378 3.0448823 -3.0277123 0.6577393 -3.6648252 -3.224355 -7.986267 3.9564743 3.5175786 -2.722009 3.5059838 4.1892104 3.7154655 -4.3072915 -2.0133042 1.9031435 -3.9458494 -3.668911 -7.050138 -0.4494512 6.2585826 1.4290385 -2.570922 -2.9221945 -1.1883093 4.255078 0.33734015 0.4873458 -2.601137 -2.74262 -2.1552374 5.542768 -2.598127 -0.21891505 -1.7450768 3.2837331 -6.2428007 -0.614086 4.372628 -0.24384588 -4.723945 3.020289 0.7592666 3.14004 5.4316263 5.0296197 3.0467913 -5.7319303 2.1932209 -0.3070252 5.4520593 -0.96196055 1.3273076 2.597376 3.9143274 0.24119698 4.952449 6.469818 2.4900374 3.9012542 3.5103304 -1.8343738 2.438357 4.3162646 2.2790618 -0.6330162 -3.8965788 -3.3285227 2.0529835 2.1559682 -0.50186324 -1.2728496 -0.09992128 1.4896511 5.4011297 -5.9339585 -2.2186077 -1.0675431 -1.511567 -6.266999 -1.0253857 1.1361483 0.056074858 4.7272973 -0.37855282 1.4561731 4.34344 -3.9085853 4.8940644 1.395709 2.0029433 0.44124365 0.013143726 -7.7044396 -5.6674047 -0.51835513 -2.9866812 1.5466175 -3.4939709 -0.9459243 -0.8011179 3.5437105 -4.2099524 -3.9873247 2.4775515 2.3350103 0.48719668 1.8581402 -0.37995157 4.920307 4.486469 -2.3123412 2.3264592 -0.20978898 -5.6980343 2.3495123 -5.938246 0.8089437 -4.7666383 -2.6020467 3.316015 -1.3747611 4.920643 0.061727285 1.467759 -1.8147354 -4.7726245 7.4951468 6.470106 -2.9959826 -0.031544983 1.9642055 -1.2278807 -5.819743 -9.239225 -2.2289312 -0.7151855 3.415236 2.8738997 -4.897563 -8.871923 1.2144369 6.2407045 3.214267 3.2602963 0.6980519 9.403588 -0.2662686 -3.8495617 -10.496954 0.59850657 -2.1578474 -0.5202968 5.1726656	Abieta-7,13-dien-18,18-diol is an aldehyde hydrate resulting from the addition of water to the aldehyde group of abietal. It derives from a hydride of an abieta-7,13-diene.
2912	-2.6843152 5.920818 -0.34825018 -3.6156335 -2.3058941 -8.972671 -9.227246 -1.4172224 -2.9401808 1.3120737 7.5905895 -4.012813 1.5922478 4.215185 1.6901377 -1.1221235 7.221496 0.56289834 -13.064506 4.6569567 -2.7160168 -2.3359246 0.85157955 -8.570712 -3.3733976 -1.7232981 -1.4968241 12.258778 -0.19748534 -5.787481 -1.8726813 -1.1168551 3.511715 5.4094987 3.0995932 2.6915698 2.9802115 3.2953413 1.1889551 -1.4670974 -5.9172854 2.5286932 4.2498803 -8.641755 -4.576253 -5.9645367 4.408047 -4.4555335 -1.4949572 0.92197937 12.134727 0.65149856 4.8383055 2.7320142 -0.72874045 3.3085594 -3.763725 -3.6311026 -5.4771996 -2.0704103 -1.1846969 -1.4564447 -2.705668 8.271007 -0.88005495 3.6684527 2.2206197 -0.30002573 2.1590242 3.1233003 0.15749785 10.04656 -7.7954216 1.3887568 -6.9840975 -1.4474379 -5.4102783 7.037838 5.904978 8.874308 1.7883749 -3.0182705 -0.59585553 3.3910387 -1.993008 -6.1106906 1.3790096 -1.1478176 11.432175 0.10607004 -1.033275 -10.540708 0.02104484 4.0465155 -0.9221059 0.43307692 2.298374 -0.96300143 -7.7926497 -0.33077246 6.2338233 -4.1174746 -5.87795 -3.5066977 1.0874674 4.978754 -0.5669615 -5.5790777 -1.5184399 7.492046 -1.9448167 -4.7355022 -4.386941 -3.4718106 3.8759956 -3.9661589 1.042918 2.7504642 1.8167026 4.2679205 3.3394692 -5.022831 -3.4240735 -2.776399 9.106502 -11.260525 10.17934 5.9886622 -0.3751713 2.0006092 5.146059 -2.5723412 -10.392048 6.298025 9.058264 5.896491 -3.8550694 -4.5116434 3.420249 3.6180875 -1.9527683 0.988796 2.2720017 3.6796887 12.393557 -13.652912 -4.274008 3.8677704 -6.1400185 -0.004931368 5.29281 -6.520902 -9.501332 3.5744958 3.2458506 1.802726 3.494165 2.286668 1.4258801 -7.4092937 -3.4965591 -0.5150094 -1.2024866 -3.063797 -1.0710686 -3.664281 17.096294 6.7140822 -6.58302 -4.584686 -2.3369207 1.1122451 7.936912 -1.631645 4.438 -9.033556 5.4150567 -3.769123 -7.0260057 -0.78043854 5.3358307 1.9737662 -6.405883 -3.2436821 4.1181703 2.3765154 -13.243518 3.6671138 1.3869102 0.21576895 10.152285 -0.032638673 0.82688415 -5.225124 -3.509315 -4.4466634 8.291474 -1.0393274 1.0197368 1.2812 0.313927 -5.0082126 3.1869044 4.6357727 2.3313549 -1.4385904 0.840465 -1.49346 6.9874964 1.3781428 -5.014371 7.3324876 0.8088631 -1.5985123 7.543462 2.6127787 -5.2500963 4.722382 3.951543 0.5827773 6.1736116 -7.0624294 -8.9218445 -2.7509565 -8.66796 1.8576027 4.4891834 -2.8130949 1.433215 1.9703374 5.2237344 14.168948 1.0130544 -3.4864907 -2.955061 1.8664875 -0.6693818 -1.172361 -5.1993146 -1.7576364 0.9444752 -3.0677643 -3.399613 1.6107786 -4.2105494 -4.3029957 3.0547879 0.41914326 -9.04913 1.0415885 -0.27134827 5.454608 4.81547 -2.1672049 -3.6601608 2.9285464 5.914058 -5.981541 3.965871 -4.201057 -4.673861 -1.9915894 -3.770392 -0.7639824 -4.792878 -4.4527674 0.07189411 3.81126 1.8895731 -1.4932594 3.2046943 -4.7600107 3.4457538 13.51371 14.134234 -2.384954 1.6136612 7.322334 -2.3223827 -1.3855813 -12.002616 -8.381864 -9.938665 5.291346 0.87431777 1.9723753 0.67356336 -4.602827 4.107972 0.58563423 5.8045506 4.5137115 8.647352 -2.2809825 3.6834054 -7.535759 2.7937264 4.770552 3.424552 5.592027	Cypermethrin is a carboxylic ester resulting from the formal condensation between 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and the alcoholic hydroxy group of hydroxy(3-phenoxyphenyl)acetonitrile. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide, an agrochemical and a molluscicide. It is an organochlorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.
9008	-0.29064056 0.6035344 2.2956383 -3.493887 -3.5974734 -6.734516 0.91956323 4.0406103 -4.031385 5.1998315 3.3535554 -3.7502189 0.017928593 -5.290399 -1.1625911 -6.322931 0.86635256 -1.3276695 -6.678581 3.2927272 -6.4432034 -5.7445087 -3.7138426 -9.089691 -0.33278418 7.10915 1.9474452 4.671437 0.09447551 -9.971183 -4.482333 -4.6674175 -1.205615 6.196174 2.848636 3.49826 -1.722382 12.312602 1.1665965 10.074082 -6.310273 -4.3655705 -2.640556 -2.5257607 -2.9761496 6.5313935 0.7353952 -2.708086 -4.476006 1.7705256 7.411605 -1.3982769 3.7932556 7.201827 5.835215 0.6887322 4.9532976 -2.1041112 -2.3906188 -0.977564 0.4197641 -2.2517755 1.9182681 3.151301 -1.6270484 1.7393852 3.7250357 -0.9428463 1.8408476 -1.5576621 3.6283097 0.9633253 -8.880363 1.1289976 -6.7652054 -1.9437051 -0.75616395 -1.2505778 4.256009 1.915457 -2.755606 -6.933339 -5.1275797 1.0047786 3.495136 -3.035692 -0.40887982 10.944081 0.3887444 1.9741355 -1.3824792 3.7251947 -2.6975858 1.6902925 -4.422098 3.0140321 1.7081175 -3.1043775 3.28918 0.063804224 3.3458703 -4.328216 -4.4888287 -3.4601226 -7.563799 -0.6178016 -0.8758943 -1.3020344 0.38667253 5.810343 -6.12359 1.9815425 -7.115712 -2.2669291 2.6254606 0.49712896 1.1772869 2.6058269 -1.6173929 5.247894 8.41312 -2.5151913 -3.7793028 -3.644968 0.05790776 -7.8199 6.801524 6.342264 -1.2130072 3.9292588 7.5028934 -4.4328394 -6.7006993 3.8864818 6.705039 2.905435 1.8295095 -2.641267 13.372051 -0.518802 -5.8820806 -0.34874487 0.014781602 3.7608256 6.3351655 -7.38521 0.0060269088 4.7029347 0.8762231 1.4512137 2.4114156 -1.9086605 -7.785168 -1.3100429 -1.8907306 0.06829932 9.359748 0.9307382 5.84706 0.38411984 -9.880313 1.4638616 -4.2936325 -4.3393936 2.4881282 -6.8677807 7.986934 7.100621 -4.4916067 5.987003 2.7277153 0.109647684 4.387032 2.9988027 2.6146846 -2.2728624 10.004206 6.485464 -6.401312 -4.6802716 5.523764 -1.6855327 -8.012342 2.2009559 1.5873426 0.33689958 -6.3975134 7.0396748 1.1464988 2.6938481 7.616474 7.0575533 0.056936458 3.1060388 -4.750842 1.7424988 5.456369 3.5547562 0.3612684 -1.5320089 -6.5792055 -2.5709758 1.8919493 6.6253324 -0.19772075 -4.855493 4.7777476 4.1671753 -0.41623935 5.2485814 -2.9663885 4.1669106 3.448303 -2.1577306 8.284434 -3.2459462 -6.908559 -1.3029858 3.9672143 2.062184 -0.69782245 0.4992856 -4.38953 6.744061 -8.2565155 -3.4698296 3.3126135 2.732298 -1.350468 -2.639994 3.1385298 3.1523113 -7.0483007 -1.7556899 3.425336 3.5400934 3.3815084 -2.1165488 -2.2089262 2.072585 5.780917 1.101623 -4.762961 -0.39785597 2.6629267 -5.182472 2.0524333 3.6358027 -5.0216904 0.7308162 8.870783 0.529467 1.0122967 3.9627855 -2.8971677 -2.2029686 5.4009933 -3.829835 2.1319156 -3.5474622 6.107394 -5.634247 5.5566845 0.0017948151 1.3190552 4.867755 2.706229 -1.6137776 5.576804 -1.6287953 -1.9027073 3.3715742 11.817556 8.366581 8.247517 1.6851821 -1.1574392 -1.9759355 -3.9015741 -3.0730643 -5.001292 -2.5199313 -1.4328283 -5.7036934 4.4705434 -0.17003196 5.385488 -1.8615597 1.7859058 -1.6318016 10.986619 -0.61909175 5.660076 -3.0858953 0.4732631 -7.6231103 0.5370405 3.7243395 12.945854 1.9927509	EDTA trisodium salt is the organic sodium salt of ethylenediaminetetraacetic acid (EDTA) in which three sodium cations are associated with one trianion of EDTA. It contains an EDTA(3-).
138911098	9.433548 13.60858 1.8487399 -6.4122076 -10.528225 -16.906597 -17.42676 -4.3405957 -1.2894561 9.684187 22.136406 -12.065123 1.9030998 22.280891 7.7286525 -0.90791696 20.66445 1.812093 -17.910421 15.914154 -5.9886436 -8.51686 -11.581389 -7.8399153 -7.219079 -6.4043913 -1.9130385 21.616085 -8.323289 -9.789899 0.28629565 -9.354927 -1.3800613 15.0294 12.036136 1.5691302 -3.1077843 17.661047 -1.751922 -4.5949616 -6.6045823 7.883663 14.401249 -10.793486 3.947563 -7.7049217 7.6744924 -6.3280725 -4.1706467 5.775204 18.421215 -13.192194 9.09701 8.493738 -3.226047 9.385383 -10.070351 2.7098281 -12.332773 -2.611248 7.2159667 -4.500318 -12.1444435 25.347914 -5.4366813 -3.061932 0.17140271 2.4685254 2.6684592 1.6192572 -5.0264606 0.12019025 -8.765851 -2.5762036 3.7749252 -7.3799057 -12.149798 25.673986 16.999693 22.774448 0.32170978 -9.0357685 -4.3764815 18.450647 0.8658228 -15.181058 -1.2909864 -8.244247 25.836842 -5.0667267 4.0221252 -0.9031211 -7.799647 4.978052 -4.358403 16.193039 1.7555974 0.49853873 -10.367138 -1.893017 -0.4949282 -16.657835 -19.140375 -1.2782544 6.915078 8.547726 -0.5319526 -23.972408 -5.011352 15.318554 -10.578279 -2.1338468 -1.846084 -2.2505383 25.572437 -6.20189 1.7804067 1.9875157 8.686596 13.56964 7.6812344 1.4106247 -13.268471 -2.0679808 23.825062 -26.38556 21.144722 7.407363 3.3043935 15.417843 7.28454 -1.6496806 -26.222736 11.333923 22.332533 9.813288 7.220022 -1.0113802 14.787821 18.451708 -11.325516 -0.44445276 -0.78635395 1.601407 15.203278 -12.078032 -12.680151 11.693559 -4.8646626 5.386545 1.3897295 0.5572295 -24.668554 0.5116119 3.8827336 1.9277519 8.748341 5.638251 12.08112 -9.272929 -12.51532 1.515749 -13.569501 -5.7970786 -0.10587409 -8.786576 25.316067 12.838159 -19.949274 -4.124174 2.9933267 12.665621 9.690166 -0.9595126 -0.30190244 -0.65365136 9.034861 16.027727 -8.14881 2.409713 0.5251225 7.066177 -16.781631 -3.947504 11.217027 -7.5833044 -18.814041 12.740969 0.94154173 5.389578 19.47517 8.718302 4.66962 -5.886957 -3.9242635 -1.3076707 21.461952 -4.3553696 2.705513 5.3846574 7.3847184 -8.895103 10.288367 14.087421 9.596734 8.757246 8.147488 1.6690547 10.567563 18.520294 -6.6142054 5.465055 -1.9880052 -8.272542 13.79376 -0.11227487 -0.7676854 -3.6973565 -0.9539373 3.140048 11.902032 -15.521856 -8.745109 -3.571403 -13.917198 -11.577369 5.1649075 -3.9838579 6.9525156 2.6473038 8.806902 13.155154 7.157859 -4.581576 3.311345 5.929815 -0.7574847 1.8955734 -9.600946 -10.115043 3.6080084 -10.617648 -10.351254 1.9916022 -12.640575 -8.942495 5.5189414 7.9172983 -10.824734 -2.115646 6.5221334 9.166632 8.975733 -1.7379758 -1.9065961 4.653089 3.5531976 -12.450329 6.395404 -8.935752 -7.0027127 -4.6449795 -13.339627 -0.03447693 -14.993473 -5.839557 -3.0866873 -0.33426306 11.145645 4.0882425 7.5359993 -11.843421 -1.7302479 28.896273 20.783503 -9.763346 3.9544494 9.291857 -4.6757193 -10.98441 -28.249285 -13.659972 -22.170582 12.488106 11.533591 -12.314249 2.5063434 -1.8780899 14.812323 1.4923657 14.272902 -0.78981453 32.175922 -5.657284 0.8556749 -17.441381 0.058828294 -7.4040413 8.999961 16.621634	Vincristine sulfate is an organic sulfate salt containing equimolar amounts of vincristine(2+) and sulfate. Used for the treatment of a variety of cancers. It has a role as an antineoplastic agent. It contains a vincristine(2+).
11370	-2.2276144 2.5344813 -1.0118392 -1.1019589 -0.32168314 -4.1204615 -3.3729053 0.7645198 -1.2650521 0.7549887 2.3977556 -2.9476972 0.21013963 3.7798195 2.49428 -0.7983196 1.3806573 0.3402887 -4.839075 3.5718272 -1.299482 -1.1068964 0.87655485 -3.778752 -0.0407169 -1.2231228 -0.88771766 3.227962 -0.82335705 -2.3677516 0.12142229 -1.1367742 1.7080395 2.3443458 0.19575346 3.2522707 1.3394127 1.4175353 0.27012977 0.67400044 -1.6935579 2.7848094 0.6781478 -2.5307148 -0.84790933 -2.2663996 2.996787 -1.8485733 -0.5620216 1.6831688 4.0074687 -0.5813693 1.1294339 1.9437928 -0.6390969 -0.46556503 -1.4447228 -2.5232754 -2.2137141 -0.5310248 -0.74883413 -0.80777276 -1.0244384 2.1951911 -1.1109211 0.67083955 -0.026483662 0.32471696 -0.3056773 1.7278941 0.60792387 1.5355825 -1.3466063 0.5823784 -1.1170653 -0.88228595 -3.3583457 3.2565303 2.7402968 3.860774 0.20860384 -2.4550328 0.41245526 0.480405 -0.2989517 -1.4995415 -1.2134838 -1.6274687 3.80081 -0.43637788 -1.0283976 -2.7119823 0.842571 1.4169744 1.1141165 0.7895986 0.78462785 -0.7531681 -2.7859719 -0.762584 -1.1980402 -2.2543037 -2.7069643 -1.8770987 1.4238391 1.0240189 -0.3257301 -3.438378 0.8724939 0.6809221 -0.5249546 -2.1075618 -2.8899484 -1.2507546 2.8577783 -1.3151689 2.080855 1.5067124 0.370138 2.086302 1.0163196 -0.31436145 -1.9379668 -0.54851407 3.4571362 -3.2906742 2.8353972 2.4193885 -0.9323269 0.2333475 2.4903274 1.071257 -4.5044355 1.6174204 3.1875927 2.0820916 -1.0777223 -2.068545 1.6867847 3.1077092 -1.336483 -0.41480204 -1.5689596 1.2021146 5.362092 -4.3843193 -1.0554265 0.6741951 -2.2059057 1.7567632 3.8416395 -2.7216344 -5.8285074 1.588932 -0.038495697 1.1714858 2.7461371 -0.6549006 1.4763565 -3.854054 -2.382031 -0.778167 -1.531741 -0.44274804 3.151218 -2.2741277 5.498367 2.712614 -2.7009954 -1.5124308 0.9651599 -0.34307265 3.2613077 -0.35222426 2.2176194 -1.2685829 3.0170925 1.7497399 -3.1622267 -0.7404667 3.9559834 -0.75703603 -3.233851 -0.49079013 2.0954852 -0.13028681 -3.9124467 1.1055782 -0.481367 0.53573406 2.2377777 -1.3791053 0.7934269 -1.3020881 -2.829017 -0.8088042 2.026421 -0.7841495 0.03283465 -0.5306009 -0.41122067 -2.9964619 0.63426 2.571403 0.122955486 0.10524156 1.089935 -0.9875639 3.2646308 2.5296795 -0.9339292 2.9708793 0.35873103 -0.08615705 3.5448973 0.06948168 -2.1520457 1.1757675 1.2577556 -1.7342949 1.425163 -2.4028463 -3.7163773 -0.10469058 -4.099608 -0.15393752 2.4348924 0.45620906 -0.08124864 -1.3881013 1.2150582 5.23199 -0.56967473 -1.2661153 -0.7284068 0.37999818 -1.432045 -0.06505695 -0.56309164 -0.6118454 -0.38128102 -1.5111133 -1.393358 0.43951756 -0.46900675 -2.4188802 1.84323 -0.1247267 -2.4618218 0.99025714 1.0987599 2.3854156 2.0894876 -0.82971126 -1.9657636 -0.14963126 1.490212 -2.6385894 0.92456424 -2.6033125 -1.5745778 -1.9655845 -2.866897 1.1740623 -2.7440023 -1.1831818 -0.8376288 0.7671029 0.05519613 1.6284686 1.2756982 -0.98805624 1.5997703 4.498769 4.5037403 -2.11446 1.375104 2.2019713 0.11980765 -0.5952118 -3.9410121 -2.6863408 -2.507742 2.9437218 2.0520313 -1.5491391 3.0240943 -0.51909816 1.8798176 -0.70690626 1.8818676 0.14964972 3.4051988 -1.8431672 0.91833794 -2.1960254 0.3368798 -0.47451472 1.3227297 3.7142904	O-methylsalicylic acid is a methoxybenzoic acid that is the methyl ether of salicylic acid. It has a role as a non-steroidal anti-inflammatory drug and a flavouring agent. It is a conjugate acid of an O-methylsalicylate.
86289456	4.16018 6.7640676 1.3587221 -6.1147184 -1.3544202 -7.0274863 -4.0394406 3.6169102 -7.710373 6.49118 9.325253 -7.4752584 4.160857 2.360012 1.6950165 -4.6028767 3.7246416 5.5610523 -12.233095 3.1281297 -3.7769601 -3.8104086 -0.88156927 -10.933411 -5.019837 6.549877 3.6666207 12.76026 -6.378278 -6.2771697 -1.5311351 -4.5258884 -2.4130745 6.0682697 10.928956 7.5784984 -1.8599439 9.291433 -0.64912295 6.1487207 0.22828874 -7.181438 -0.4525965 -1.196928 -8.964604 2.2114186 -1.2769688 1.6894295 -2.1693754 3.2583377 6.613058 5.031035 5.568073 5.820049 2.2431087 -5.2570953 -1.4995185 0.5600998 1.933779 -4.9690485 0.12790544 -9.266584 -0.9405196 11.073198 3.445828 -0.43303812 1.5014389 -0.00049669296 5.403037 -7.6333866 4.7121916 -0.60159117 -6.0160184 3.225119 -1.2953209 1.5068712 -5.102497 7.729833 2.6006315 3.2530599 -4.950386 -0.90079474 1.4135809 9.677689 1.7994535 -1.5178081 -1.5654175 0.6595559 10.326951 -6.100717 3.2147207 4.211656 7.457807 -1.6221263 -1.1331757 0.2758274 -0.15264393 -0.15769714 2.042821 3.7956288 4.391882 1.7098832 -6.061196 -2.1987152 -6.6098404 6.158452 -1.6059425 1.0031711 4.500196 7.927401 -5.9479437 1.6865113 -10.819449 -4.349556 -1.0983258 1.0173669 -5.34871 5.7044477 5.4818125 9.997803 12.396785 1.5130588 0.2881681 1.0053504 6.834921 -17.27392 8.235818 11.462541 -3.702094 7.820571 10.008252 -6.2931805 -4.063119 2.4396005 7.4281726 -5.330894 2.5488353 2.045712 13.039887 2.6196046 -4.8250036 1.2352607 3.301232 5.656612 9.65036 -14.898634 -5.0888352 8.523382 -7.3816843 -0.5952944 -0.31252092 -1.8228424 -9.161886 3.1073575 -1.6616044 1.9650005 1.3854051 9.980524 14.471881 -1.5754853 -11.214471 6.0524693 -1.6669989 -6.1900992 7.5067105 0.517911 4.609998 9.969433 -3.8847504 5.76014 1.3536401 9.459205 -1.6653078 2.8383484 -2.8151622 2.2081037 14.157039 4.4598856 -8.289 -7.6531267 2.4416838 1.5503417 -7.311675 -0.24828032 7.0179424 4.664894 -5.2797017 -1.5132555 4.551644 7.4113965 3.7632296 12.259105 0.858823 -3.5454552 2.187525 5.6511307 6.2272034 4.4504843 6.658333 1.473064 -2.115052 1.5078408 2.7573392 0.8671311 3.4647205 -5.4478745 1.0306233 -4.1427126 3.3145046 -1.9352483 -2.6920524 2.270489 5.7425494 -9.620265 3.7974002 -3.4904823 -2.3519495 -5.304781 7.6795926 -3.727234 -2.9496164 8.419701 -4.8410597 5.1543393 -15.611753 3.2552516 -7.302368 1.1699715 -4.73248 6.675313 4.0395966 2.1608124 -1.499597 -4.7643394 2.515137 -1.3726647 9.009973 -3.272966 -7.1853137 -6.2650766 -2.8977258 -2.1595898 1.6403756 -3.5334382 0.97751004 4.684424 -1.2745911 -1.8465966 -4.5845447 8.581244 7.906597 1.1898248 -1.3477633 2.3967915 2.8400621 -4.610166 9.022697 -3.1632404 -8.255348 -4.4747705 3.8585987 -6.64077 -2.645688 -3.6374657 3.406785 2.5195806 7.194279 -4.2881837 7.798104 -3.4470224 -5.7234855 -2.4430082 1.1832408 2.848643 -0.07551937 11.782605 -1.9469002 0.502075 6.027916 -5.37222 -7.5575595 4.552661 -3.7406788 0.09967679 8.126539 5.4309034 0.6440342 -2.1642172 8.284108 6.4690733 6.791979 1.9281611 5.0957155 -1.3123649 2.2483852 -2.7908723 2.6909766 1.7817639 4.4470725 3.3097742	12(S)-HPE(8,10,14)TrE is a hydroperoxy fatty acid that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a 12(S)-HPE(8,10,14)TrE(1-).
3052567	-2.3332782 3.3838243 -3.0735896 -4.5329475 2.8424702 -6.2536073 -5.4032674 2.7433093 -2.5980947 -1.1862415 5.783721 -6.508445 0.9817379 5.7330794 4.932347 -0.22695309 4.343072 0.09593366 -11.371332 5.117569 -5.5487804 -7.286008 1.5290831 -7.604363 2.4138606 0.81157887 0.038901605 6.2184944 -1.5812887 -4.0825105 -2.115638 -3.303033 6.6474543 5.9776096 -1.2920512 6.874234 1.7564757 3.5472612 0.7202195 0.489232 -4.857561 -0.6445519 1.8903849 -6.5981774 -1.0139186 -1.6240543 7.413604 -4.7964697 -0.6643981 6.7588687 5.193689 1.7090293 6.2978153 4.886349 0.52909154 3.574925 -4.9076734 -2.5960004 -4.383492 -1.580787 -0.5049051 -0.544562 1.2228676 2.5123332 -2.032088 0.806542 1.4806472 2.8631716 -2.6914787 3.9718168 3.9452152 4.1310263 -1.1486872 -0.58103347 -3.0576174 -2.254376 -2.9448898 6.1136675 9.012945 7.348672 2.0999615 -4.7126136 -1.0361845 0.120228454 0.42193323 -1.7425656 -1.1199013 0.30656296 8.516766 -1.4881775 -1.1216209 -4.6460314 -0.652022 2.6690564 1.274537 2.5782735 -0.52671826 1.61779 -7.781606 0.90053004 1.7852765 -4.8881793 -8.558869 -3.2152596 3.3771813 0.1620536 -0.9637488 -3.08446 1.7802176 1.0161136 -4.1998324 -4.071956 -2.9548604 -2.287677 3.8205202 -4.8882546 4.125946 1.4804769 -0.7831454 6.7278686 3.6434205 -3.9633334 -5.061914 -2.619099 6.8439465 -4.6672187 4.758966 4.6821804 -1.721252 1.6241213 4.2152314 -0.6875489 -8.135499 3.2034204 8.4749565 4.2285337 -2.0109477 -3.6064825 6.2596107 5.2758293 -1.5875987 -1.5162649 -1.1630523 2.4828317 8.207746 -10.282117 -3.6259737 2.5732672 -7.7981334 0.87293786 7.8910546 -3.3759785 -10.723957 1.6815953 -1.0851262 0.89957535 7.834766 0.15274021 -0.8947736 -6.6824975 -2.6395366 -1.6493089 -4.7123647 -3.376362 5.21334 -4.777493 11.4783325 4.016371 -3.5194378 -3.594891 -1.7990444 0.5502898 8.659502 -3.0235443 3.468031 -3.4587495 4.325212 -1.189192 -4.6502132 1.1816795 6.5381703 -0.44967622 -5.982917 -1.8925691 6.253346 1.018526 -6.9089394 2.9392755 -1.8243972 1.5048193 8.618004 -0.036755532 0.03899034 -0.87401104 -6.559054 -1.7094507 3.2728152 -2.7326949 -1.2910274 -3.5908353 1.4049304 -9.324419 3.6422527 1.9376624 -1.9985936 -0.30080396 -1.3919272 -1.4421916 5.0729704 1.8103698 -3.2734625 8.687341 2.597009 0.013755009 5.699083 -0.17408153 -4.257223 0.36507285 -1.2145855 -2.273649 3.2617173 -6.2306533 -7.1873336 -0.36505735 -5.325773 0.10588133 5.6067977 -5.518599 1.1517324 -4.290877 3.3807306 8.46069 2.031805 -2.365636 -2.915013 1.2170514 0.4417866 1.6123801 -0.65734214 1.330197 1.2551184 -5.2001834 -3.0598207 2.4930012 -0.294257 -2.611173 4.4883485 0.16778676 -4.4417453 1.2570596 2.255335 5.918289 2.348668 -0.9270601 -5.8130665 -2.744477 5.66801 -2.9153502 1.3596346 -6.8287263 0.017316595 -4.2193274 -3.7531571 4.8021193 -7.9339128 -1.1922002 0.021258608 1.2882874 1.2523588 3.224784 2.3826141 -2.1761189 2.1691039 10.301572 9.700184 -5.301467 1.7500752 5.7081447 -1.2580755 0.07500668 -8.925125 -5.9609323 -3.2930253 5.304897 4.605401 -2.0737388 4.328019 -0.8242865 5.428861 -2.303694 3.619834 1.0457319 4.9026403 -4.037575 2.920523 -3.5193415 3.2526402 1.5389514 1.529796 2.929441	4',5-dihydroxydiclofenac is a monocarboxylic acid that is the 4',5-dihydroxylated metabolite of diclofenac. It has a role as a drug metabolite and a drug allergen. It is a dichlorobenzene, a monocarboxylic acid, a secondary amino compound and a member of phenols. It derives from a diclofenac.
31307	2.9245794 8.133295 -1.8026415 -1.5095503 -5.350683 -9.740816 -5.00821 -1.4230266 4.421772 10.61691 8.558739 -7.1778507 -3.8633819 11.0687 4.1173387 0.57551104 13.603109 -3.4696727 -14.177012 6.9885 -6.411841 -14.60241 -7.421518 1.9238863 -7.473141 2.0656915 0.11082879 11.581113 1.1279277 -7.9844236 -1.5741242 -0.4837125 0.50473046 7.966274 8.476698 2.0188053 -1.3511078 7.674249 -4.9999456 -0.052638147 -6.2553525 4.2342725 10.906363 -6.60717 -1.7261498 -1.5999786 1.8394148 -1.8518293 -4.177572 4.8966327 7.730045 -4.552716 7.186101 -0.4198915 3.4375882 9.580336 -1.5200797 5.0566297 -3.1533732 -2.223009 10.63559 -5.9771824 -3.7984111 8.659241 -4.783761 -3.639746 4.675354 7.2426353 -0.19206896 -2.4133208 -5.4249587 3.1098156 -8.398492 1.7443631 4.825459 -5.794593 -0.89739245 7.453517 4.767754 4.358351 -0.68675244 -4.1566343 -2.6588814 7.5692596 2.8710244 -8.300462 6.990834 -1.4714346 11.454613 -3.0822203 4.348909 -2.684721 -2.2626793 0.8310658 -2.8380497 7.0271716 2.8623083 1.7144815 -6.9456024 -2.8843832 1.6497743 -8.375988 -9.194095 -1.2764697 7.6662865 3.970689 -5.233744 -5.986429 -4.9859734 9.773744 -11.316714 2.617585 6.742009 -1.1223203 9.54331 -4.4214625 -1.6877626 -1.6764024 4.481254 6.295742 4.1041665 1.1515608 -8.037822 -2.471126 8.432512 -10.338939 8.648467 6.9121194 -5.2360897 10.709542 3.1506796 3.6750815 -10.800505 2.873015 12.678867 5.736881 5.794108 2.0350764 9.322022 7.749966 -5.9377513 0.77672774 0.88086057 4.565476 4.9591517 -7.3169785 -8.684291 3.701437 -4.2048244 -0.36669105 -0.5621696 -4.2655926 -8.235211 1.8275297 1.9775518 0.22339477 9.208748 5.203869 5.1737204 -3.1171007 -4.239087 0.9693651 -7.168171 -2.8737378 -8.867812 -2.5966084 13.595831 0.8330444 -11.77141 -3.8328676 1.0855991 5.4663815 4.721491 -0.044469394 0.39207762 -5.1164074 4.901646 8.218542 -2.641762 4.3133216 -2.7379446 5.108226 -10.803607 -1.1965976 5.6658773 0.642804 -8.429753 4.5196657 3.3051627 2.4882882 9.788649 5.6900673 4.5028358 -6.2098417 3.4872837 1.6349142 11.627924 0.6527428 -0.013118282 3.5563977 1.992519 -1.232114 4.0788484 6.958115 5.4623694 4.8572426 4.356724 -1.5983552 4.721584 7.7555676 -0.4266137 3.8358471 -4.751365 -6.652245 5.374167 1.1843123 -3.2904742 0.86806726 -0.1876207 0.44759175 3.9541945 -8.050579 -3.5033824 0.07856859 -1.4018228 -7.9439993 -0.76920176 2.3078046 3.1447427 3.265201 3.0953012 5.4003077 3.4707227 -3.4567661 -0.4900788 3.898821 2.7666988 -0.056769263 -3.4305031 -11.243087 -4.433651 0.2811546 -6.9390945 5.1062384 -5.409721 -5.319454 0.21564701 4.8178096 -3.8949964 -6.3083515 3.2169452 2.281714 -3.7213566 3.4193563 -0.109095365 6.4590206 4.397132 -1.671565 2.8844633 1.8128011 -7.642239 -1.0069344 -3.4860697 3.0870185 -4.097395 -6.8946304 2.7224505 -2.9557834 2.5457573 -5.4707494 1.6071168 1.3880541 -5.0489717 7.553983 11.957336 0.7680445 -2.0045261 0.8158978 -1.280969 -5.3287883 -8.955902 -3.2730253 -0.76724476 3.679995 2.3862226 -6.5225854 -11.339423 1.0097674 8.296797 4.8410974 2.6886482 -3.3557255 15.488061 1.9673481 -3.3718705 -11.087323 5.386696 -1.030369 4.898151 6.7698607	Triamcinolone is a C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four hydroxy substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections. It has a role as an anti-allergic agent and an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a 17alpha-hydroxy steroid, a 16alpha-hydroxy steroid, a C21-steroid hormone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
49852320	1.7095091 8.497111 3.90033 -1.3909749 0.9076382 -12.632474 -0.32850873 2.216636 6.1297617 3.2357376 3.2581398 -3.829124 -5.6171336 3.8310237 2.1580722 -2.4607542 1.8160518 -2.9788969 -14.708817 6.47129 -6.273535 -9.392149 -7.1260376 -4.1942225 -7.858259 2.00748 0.71964496 3.7085142 -1.2180563 -4.8271785 -0.099100135 -1.6899667 0.124871165 5.5354776 10.85097 2.5211766 -1.4178116 7.367856 -0.33496255 0.007993117 -7.708139 0.78021234 -2.0914261 -1.5649102 -3.5698636 2.0801413 1.5434232 2.866281 -1.3656478 9.271322 7.3707457 -0.9352746 6.434338 0.8988326 9.424582 -1.0869883 -0.895503 3.5986667 -3.7896612 -3.0337718 2.6219397 -6.4878497 2.4766629 4.9411683 -0.8843729 -0.13990758 3.3424518 0.20628014 1.1339487 -3.6966844 0.7428434 4.247615 -6.13264 2.7355957 -0.79931307 -1.878674 -9.511937 6.573319 -0.1518911 2.320034 -4.2907667 -5.3497424 -2.0578127 0.39995643 1.7113274 -1.4693893 8.126711 4.2359977 6.984933 -2.3183188 -1.0751878 -0.64478457 0.77296233 -0.82118374 -1.9766665 -0.39172602 6.74242 1.0424793 1.6740222 -0.41512188 7.0320787 1.5771459 -7.6154103 -1.7407535 1.6707007 0.5227056 -0.50828826 0.84580165 2.4598587 3.882934 -5.3467846 0.35647792 0.4614895 -1.1461413 9.9189415 -2.8160696 -4.077329 0.77968794 6.670827 3.7706187 8.473862 1.5012764 -11.264662 -1.483402 3.646356 -11.722452 9.691113 7.495622 -5.679718 6.113845 1.7610767 1.8188897 -6.9803104 7.855207 12.854383 2.0288956 5.0180073 -1.2551967 10.723861 6.1765885 -4.292252 -0.51707494 0.8217428 3.5490026 14.238275 -7.167783 -2.8527417 11.549059 -7.641777 2.1794395 6.9189553 2.675635 -7.804042 0.40163454 -0.3279899 4.8400216 10.418707 8.5645685 11.90525 -2.67906 -9.727498 1.9234644 -5.589409 -2.5484338 5.0510163 -2.820776 15.840868 3.2006402 -7.313218 1.7705071 5.80366 8.159978 4.7558002 -3.6505945 -2.4049253 -0.31328502 10.20859 6.994598 0.71209013 -3.301837 -5.61849 1.7429513 -6.7577424 -0.5444885 1.4069574 -1.5498675 2.930616 -3.4797153 2.9305725 0.5109927 3.7836473 6.988642 0.9254616 2.8141594 -1.47361 3.6734476 2.1864855 1.0526423 -1.1784575 0.13429168 -3.016102 -1.3094227 4.9078703 8.5068035 3.9898403 -0.20478138 -1.8560292 0.6491044 1.7343647 6.024553 0.9773048 -1.9218105 -4.2659435 -2.5708873 -4.452456 3.6137938 -1.1432478 1.6893665 7.1077805 -3.5566936 -2.6156394 -1.2772915 -0.605887 5.9198785 -5.27959 -6.6713586 -4.9816008 1.4762632 0.9769015 1.8208419 0.25190723 3.7325456 0.9320211 -0.06563051 -0.11526121 -1.5189139 8.984205 -1.3911946 -7.0028057 -3.784493 -0.14376377 -1.3485509 0.2473098 -3.532528 8.873621 1.8991511 -1.0807014 -2.5339108 0.5894667 0.6145718 2.8150425 1.9323006 -1.7070462 2.3872688 3.5128312 3.5817912 0.95402676 -9.897357 -3.9753828 1.6561905 -1.8584691 -3.1623826 2.7755747 -1.4496168 3.3280675 -3.1649811 3.371676 0.6196253 5.6000433 -2.9370768 0.40716377 2.3958282 1.363356 -1.8755603 10.877446 10.947432 0.15948653 -7.5486026 4.22939 3.8994231 2.7046297 -3.657632 -1.8346727 -0.72512656 7.8368793 -5.3801503 -2.0472286 -2.9181635 6.2368503 1.7318588 4.510409 -1.7426614 10.286067 -2.8670692 3.4652991 -7.6570415 -3.1678898 -0.06683116 5.4884486 4.209697	1-alpha-D-galactosyl-sn-glycerol 3-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-alpha-D-galactosyl-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-alpha-D-galactosyl-sn-glycerol 3-phosphate.
134716636	4.9172955 4.085851 -2.4653769 -1.1873766 -2.3276823 -0.6122184 -6.5097575 0.41814777 -0.73070914 5.2854657 5.3271704 -3.472463 0.7304301 10.639113 2.4987502 -0.20666443 8.4727545 -0.62645835 -3.604872 4.443262 -3.4598808 -5.401497 -6.7888365 -0.16027139 -5.029037 0.6086627 -0.26536062 9.339747 -0.87482405 -3.7610948 0.96635294 0.43016434 -0.46478134 3.9705594 6.6839743 0.82714343 1.4291189 2.9533296 -3.986042 0.3150847 -4.31658 1.6707025 10.924187 -0.03640154 -0.5629618 -1.1979997 3.515854 -3.4310873 -2.8099232 0.81190133 4.941782 -4.042519 3.016875 -0.2851516 -0.44926476 5.426232 -0.82149166 3.1223485 -1.4143742 0.43065155 4.439062 -3.3470676 -3.1184902 6.996008 -2.469055 -1.0199317 0.4577631 2.3468277 0.40830386 -2.1156597 -1.7297364 1.4715312 -1.7984942 -2.3503673 2.8777723 -1.7865149 0.72220224 6.7314825 4.213034 4.1448865 -1.9552572 -2.0732386 1.2946543 5.12577 1.6931005 -4.386168 1.201704 -4.7901635 8.550053 -3.694685 0.7085797 -0.686568 -2.3735712 1.1177614 -1.8045717 3.4067786 -1.2744321 0.21457016 -5.1517787 -1.3998377 0.7982482 -7.6558256 -4.6476283 -0.72384673 3.144385 2.2749524 -3.477384 -5.537256 -1.5272194 3.3098416 -4.5542026 1.9254695 0.94773686 -0.55701804 3.5928173 -3.2943423 0.07186625 -1.8142033 4.1710606 5.4861426 1.9648659 1.6626617 -1.1275628 -0.6085877 6.152414 -7.665614 5.7099924 1.0332601 -1.2032182 4.6365304 1.8888637 1.6865023 -6.754865 0.11865802 6.0944366 3.2524614 2.122257 1.05656 4.5333476 5.6917996 -2.0156426 0.3046151 0.43754274 3.1881292 -0.8208427 -3.419619 -3.6912246 3.0276182 -3.165288 -0.08224955 -2.524616 -2.1546082 -4.5323853 0.8483895 2.7703485 -2.1145236 2.2135189 2.2551758 2.7730656 -2.4115448 -3.022612 1.5999715 -3.7981322 -1.5004056 -5.0368924 -0.5352533 2.438767 0.62358063 -1.9449025 -3.5052118 -0.53148067 1.8030988 0.7388523 -0.26207095 -1.2143054 -0.97788906 -2.9515102 2.8024344 0.07505858 2.8524096 -0.2582968 2.4133964 -3.4527447 -1.4810631 3.5258582 -1.6344953 -3.9952316 1.2585561 -0.45254943 0.5553374 5.2713246 2.2861712 2.7321873 -3.4791093 0.49331397 0.60092956 3.463989 -1.8676742 0.8151764 2.4226346 2.7537498 -1.0959986 3.6059983 4.878775 2.237907 4.071505 2.8767247 -0.9933807 2.3715734 4.731146 0.90210176 0.6625247 -2.611195 -3.2629704 2.328835 -0.17559579 0.9580492 -2.6283293 -1.2699387 0.22680941 4.3188586 -2.2897263 -3.0098903 -1.9448049 1.2535306 -4.819697 0.15431824 -0.96589303 0.6949102 1.8060483 -1.5538749 -0.9821093 4.9997697 -3.8358154 2.8589444 3.0128727 0.21705566 -0.093762554 0.87883836 -5.7466207 -3.6395602 -2.6404777 -3.2939496 1.12284 -4.3574004 -1.0035204 0.48470378 5.058976 -1.9272656 -2.9794445 0.5189768 2.9656994 1.8050437 0.22944453 -0.77462643 3.5171335 4.961639 -3.256384 2.3693438 -2.0408309 -5.1936674 0.3219056 -5.30366 -1.1698798 -6.498671 -3.9136813 2.0157259 0.0027583092 2.9853308 0.7599317 0.53629035 0.062915534 -1.8927279 7.314072 2.241692 -4.3020706 0.36791354 2.4251876 -1.8149709 -4.011862 -9.193145 -2.0484765 -2.5032794 1.7567544 0.6136907 -5.370366 -5.7093744 0.418162 4.1474605 2.3479328 2.1260364 0.1246347 7.191031 3.1912868 -2.1504183 -6.606822 0.9802454 -2.3824642 -0.58213234 4.4834347	(4S)-4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carbaldehyde is a sesquiterpenoid that is (S)-beta-macrocarpen-15-ol in which the hydroxy group has been oxidised to an aldehyde group. The second step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. It is a sesquiterpenoid and an aldehyde. It derives from a (S)-beta-macrocarpen-15-ol.
5284199	6.290502 6.731693 -0.41770416 -4.977049 -5.2601743 -9.52838 -4.9439187 0.5170336 1.0036851 9.624349 6.9745073 -10.726751 -3.140596 10.326825 0.8942795 1.9754064 8.602337 -4.5900664 -13.017004 7.382736 -10.454096 -10.295441 -9.730272 -4.055638 -11.166622 4.8429165 3.3327355 17.265633 -1.2758952 -7.900296 2.424765 0.9693739 -3.7781396 8.656036 14.939071 0.66356325 -4.008412 6.1661434 -7.350547 1.3411095 -7.3916492 -0.6935948 9.157335 -0.96331275 -4.448936 -2.5054517 2.8749871 1.3836063 -1.948753 10.270899 6.2167706 -4.058999 6.7634745 -1.5813031 4.7999563 4.9052696 2.0674021 8.6251 -2.066034 -2.2285337 5.7377586 -10.557367 0.21301728 14.389261 -4.4694505 -3.0243042 4.6091275 5.5051336 1.6822774 -6.0212502 -5.9677215 5.3132906 -8.284312 0.5588937 3.1225917 -5.7822094 -5.0418286 10.755497 3.8892512 4.4370036 -5.6697645 -1.9525261 -1.6172276 9.560012 3.9933052 -9.324356 8.426838 -3.2005744 16.512106 -5.1575623 4.6523876 -2.9186428 -3.3810368 1.7050588 -2.2479208 7.5788217 -1.5187447 2.7393305 -4.6748443 -2.214233 3.3922362 -6.8406506 -10.41324 -0.6746261 6.883578 4.087124 -10.521805 -3.7636802 -6.333596 9.775813 -10.525977 0.9286121 4.3221126 -1.0018711 8.794274 -8.405211 -2.1747706 2.350324 7.9679275 9.708672 5.58559 5.134989 -7.4829974 -1.461997 6.6203814 -12.752945 12.319312 7.818825 -7.8322816 7.4623833 6.11879 2.5058265 -11.786921 4.034625 10.108481 0.52181625 5.72941 4.2187533 12.867745 6.5154376 -9.137287 1.3526276 2.137303 6.1113324 4.27474 -6.9102807 -7.684721 8.169506 -6.7083745 1.4090261 -2.861762 -1.1952316 -9.87547 3.4148097 5.2612247 -2.7845676 8.949337 7.278828 10.352497 -3.800201 -10.31241 1.2598749 -7.8642874 -6.0714927 -11.432601 -2.0092518 12.835195 3.1296906 -6.597647 -1.5648923 -1.5041393 7.4900417 1.6167917 1.6855004 -4.869425 -3.562277 4.508641 13.916965 -5.6538506 -2.098616 -3.8254564 5.840807 -8.186533 2.233631 6.734798 0.45088407 1.1201165 -2.2864866 5.1487956 6.1127205 8.701158 9.804212 3.9745493 -7.965253 3.4542925 4.806386 6.652725 2.4165256 3.3292859 4.3706408 5.340778 3.4648042 8.30719 8.269326 6.677238 3.8085616 2.1188931 -0.71247154 2.4490273 6.5411196 2.7399867 -3.2348118 -7.3909683 -5.5199656 -0.6636535 5.1098394 0.7636013 -3.3450263 0.87254727 -2.2741103 3.6944957 -6.877764 -3.3837695 2.8439374 -3.1501768 -8.263554 -7.4991684 2.4785116 -2.1203275 8.709736 1.7121264 -1.1090392 2.874126 0.46443498 3.8347578 2.1431222 6.91243 1.0442352 -2.7571306 -9.301679 -7.5347743 -1.444201 -2.322607 1.650459 -1.6086854 1.3195856 -3.6074748 3.2613497 -3.7066424 -5.1142244 5.750074 1.7879605 -2.90916 5.2976303 1.1871045 6.9915557 5.7959476 -6.1779804 -1.6895566 5.1459723 -6.0595007 0.83390546 -4.046893 1.0143081 -3.192296 -1.9493583 3.6479971 -2.7292082 8.086331 -2.0896795 -1.5968417 -3.1445322 -5.6290846 3.3497636 12.596988 2.5082843 -0.97287047 -4.6563325 -0.8007271 -6.6730633 -7.965271 -3.0089788 1.665808 0.80164766 4.2189 -9.123524 -13.310919 -2.3974974 12.177275 4.27818 3.2427788 -2.6712716 15.934707 -3.284634 -5.0803504 -16.061333 -0.21854576 -2.8441365 3.0223117 5.9749885	5beta-cholestane-3alpha,7alpha,24,26-tetrol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid and a 26-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
20831	1.3502414 1.9998385 0.6797702 -4.4139824 0.93792695 -2.265058 -1.7447711 3.1813624 -3.9450681 1.8267926 3.35898 -6.571699 0.46976122 -1.1838992 -1.389063 -2.1012163 -1.818337 2.1818774 -5.8452315 -0.68997335 -4.0799184 -2.8206346 0.27063233 -8.02801 -1.5774331 4.298411 0.11511031 5.2576046 -3.5657482 -3.3639057 1.2952576 -3.063908 -1.3865355 3.8115597 4.431528 3.9830954 -3.742993 8.037004 -2.2862585 4.416297 -1.455824 -5.916134 -0.6104243 -1.6914407 -5.9094996 -0.41398704 -1.3796679 1.8830478 0.52649915 4.689728 4.142397 2.2312117 3.2580113 3.2905397 2.3572264 -4.1503973 2.1987126 -0.87517816 0.61508465 -2.3518019 -1.723603 -7.693862 1.6317362 8.599185 4.204017 0.28664067 -0.016199306 -0.93877596 1.0130569 -1.0778508 -0.51981014 -1.017416 -3.3068256 3.4741023 -1.4381046 0.3060848 -0.13744338 3.9909048 0.88998896 1.0864096 -4.3828716 -0.30539936 0.4554987 4.6749496 1.466372 -1.3291281 2.7804995 1.359409 8.3357 -3.5281894 1.1557516 3.4992037 3.021727 -1.3259737 0.78083545 0.58770657 0.30221274 0.46063688 3.1373153 5.0056195 3.4190884 2.5846055 -3.062221 -0.4733839 -4.708293 3.4341319 0.4667201 2.1657157 1.3322564 5.34894 -3.1638815 2.4839597 -5.0225744 -1.1873827 0.61306113 -0.88308895 -1.0174288 2.9039364 3.7840478 5.7800694 6.4911604 3.095272 -4.4124756 0.10264477 1.4168158 -8.130481 4.186913 6.51541 0.20898575 2.9252222 7.704577 -4.276115 -3.0599236 2.3043122 3.6840174 -1.917651 2.4180613 2.3513856 8.244974 -0.89599645 -4.7984886 0.81328714 -0.6765512 2.998271 6.274756 -9.186185 -3.1212318 5.867409 -4.536843 1.1632755 1.2219396 -0.6808567 -4.956993 2.9677896 -2.967652 1.5482872 3.2806726 6.356096 7.993086 -0.3959229 -5.1353292 1.4083166 -3.2566705 -5.1091356 4.4014997 1.1495531 3.4703715 5.4085484 -2.161892 4.14758 1.9375467 6.4887366 -1.3288666 0.6256442 -2.2162163 -0.71962315 7.9874344 3.6261766 -8.041578 -8.979042 0.5629749 0.9342623 -2.96737 0.9944249 4.787812 2.9455996 -1.4370885 0.80836624 3.5975761 6.1267204 1.0084441 8.016478 -2.326844 -0.70169765 0.22306737 0.5841773 0.46403652 4.269501 3.2608116 1.1956891 -3.3314297 -0.12871084 1.9949685 2.330835 1.0248394 -4.747898 0.47508332 -0.23247643 0.16876759 0.36187398 -2.1146832 -0.98843825 2.765988 -5.2359357 -0.3194099 -0.23929122 -4.1767616 -0.5272194 4.725544 -2.5985074 -2.4543738 2.9958465 -2.5846536 2.8868685 -11.264971 1.2737187 -3.182678 0.13730887 -4.242982 4.785637 0.20014323 1.4396956 -3.2615304 -3.009056 1.3752466 -0.355305 6.2995253 0.35745928 -2.3303518 0.42069507 -1.4878827 -1.3054767 2.9354112 -1.1880342 2.8469586 2.4440215 1.1907907 -1.8105513 -2.899721 3.8016171 3.5087724 -0.6500751 -0.75373656 2.0660098 0.70059377 -2.1404974 3.5994928 -3.8407922 -4.061806 -1.7828847 1.1268442 -2.85366 -1.0029885 -2.503006 3.7011876 0.89898074 1.1818674 -4.507516 4.9298167 -1.6074095 -2.2948782 -3.6242878 -0.21423388 1.1347095 1.264202 5.937556 -1.954615 -1.9240246 4.599499 -3.0152361 -3.8488743 -0.73129225 -1.8124021 -0.4926385 5.784398 2.4653273 0.2529983 -0.11960043 3.9427924 3.5582812 5.0073543 2.1001306 4.2740483 -1.414643 1.2439907 -6.0200887 2.786769 -0.039665252 1.997588 3.325511	Tetradecan-2-ol is a fatty alcohol that is tetradecane substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a secondary alcohol and a fatty alcohol. It derives from a hydride of a tetradecane.
129626614	6.2283754 16.501757 3.8661993 -2.3138528 -4.0099125 -34.50673 -5.5944576 -2.4771647 23.38056 15.916658 5.2455482 -11.139272 -19.455479 25.533535 9.917029 -0.73456764 22.993214 -14.009622 -49.301823 25.0888 -15.067741 -32.04334 -28.875084 -5.7890673 -27.653666 6.598886 1.4729012 27.527794 4.1900597 -13.410183 8.825677 0.21991484 3.5329857 20.256166 43.51452 -6.068165 -9.347276 21.226551 -4.6598997 -4.5172963 -27.6957 9.914659 11.016517 1.8800889 -3.5653477 -5.5389876 2.1192322 8.360806 -4.9206214 39.93324 16.074078 -14.227096 22.352385 -2.817657 25.825916 10.632144 -8.501654 24.837257 -9.896071 -0.79684484 14.357985 -19.532494 -3.6968791 26.39345 -12.595866 -7.433087 8.446709 12.1305685 4.640609 -20.463165 -9.449144 9.698615 -18.681396 8.081038 9.231518 -15.601558 -28.3214 31.286602 2.4707894 8.670654 -19.070791 -11.461881 -5.4529986 12.899206 8.634363 -12.609298 20.994703 -3.2792249 26.051905 -12.758158 4.9326825 -3.4569 -6.463086 4.533781 -8.369966 -2.500521 8.384248 5.1111493 -2.243794 -10.689586 17.04412 -13.183767 -30.09419 -0.24619074 26.786232 15.565874 -9.10076 -9.05604 -6.1679344 16.797077 -19.177029 13.98492 17.412653 -4.129103 36.521183 -23.707851 -8.768231 7.240743 25.212536 19.21503 17.493025 10.473311 -23.879187 -9.054693 19.954664 -46.909588 36.061314 16.13636 -26.839453 20.655344 -0.38912806 7.5115867 -30.250069 29.085955 44.138042 11.04124 17.348043 -1.4412068 28.121332 29.776487 -17.960646 0.93570787 7.933292 10.082902 30.518608 -12.061199 -19.52016 33.155884 -26.965866 4.128062 9.33256 7.9306436 -18.499454 6.943412 5.378483 8.367618 36.218006 20.236729 36.893616 -11.353532 -37.620747 1.1064186 -20.680702 -3.9442124 -5.5189095 -5.5428066 56.953026 15.154878 -22.496058 -5.1006966 12.637583 21.196672 12.827477 -4.6287427 -10.086755 -1.2772514 15.859777 25.806128 -6.5524325 2.5069113 -23.595928 10.613483 -24.085968 1.0048348 8.03743 -6.4372725 7.171386 -16.67805 8.474782 -0.56790084 18.148115 14.092621 7.226732 5.261584 6.144574 14.896676 8.273074 0.45080823 7.0284514 8.826786 9.064784 3.85868 15.085522 30.230597 17.19947 5.2845726 -1.8536035 0.61018467 -1.0797967 19.82365 4.473644 -9.084411 -20.760807 -15.932011 -7.276206 17.367498 2.5110521 -5.576756 3.2301555 -9.901872 3.1279216 -13.459684 -3.451654 14.578846 -3.7532501 -24.691128 -21.67142 4.2469006 9.7394705 13.257796 -0.36943674 -0.006301809 13.558946 5.7780356 -2.7775872 6.3624897 22.321716 2.8284116 -24.779291 -18.700172 -12.108348 -7.1562552 -7.3873663 1.2512755 8.18716 2.6493835 1.7941045 -4.929262 -7.35729 -12.16903 8.487448 4.920613 -12.748304 13.189763 11.967253 23.426476 6.241087 -30.853973 -10.3589525 9.297339 -22.813704 -4.751975 -0.6218924 -2.0119915 -4.2307396 -14.392998 10.498426 1.9833108 22.169357 -0.9787756 -0.62136185 -2.0502472 -4.488893 5.1554165 36.631752 20.150911 -3.0348377 -14.207218 4.6341953 3.5688937 -7.658518 -13.380845 3.2097318 4.046978 12.477939 -25.19395 -27.532402 -11.775455 30.803448 10.215334 5.9705644 -13.42983 43.62685 -1.5590266 3.2965827 -35.47235 -1.5934565 -12.059722 13.10567 11.51272	Asparagoside F is a spirostanyl glycoside that is sarsasapogenin in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl moiety. It is isolated from Asparagus officinalis. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite. It is a tetrasaccharide derivative, a spirostanyl glycoside and a cyclic ketal. It derives from a (25S)-5beta-spirostan-3beta-ol.
6441040	-0.44438148 4.0664964 -5.452073 -13.009973 -6.4018598 -5.761475 -7.5994596 7.5171814 -6.121339 10.413841 12.0704565 -10.153428 9.660802 11.651568 8.935238 -9.906457 10.4719095 0.5000124 -21.730368 -7.48675 -0.33227038 -8.883995 -3.4736938 -15.747677 -2.5697925 -3.057679 4.427825 26.400297 -8.38356 -9.09081 -3.8728187 -1.3391399 6.4185214 3.7810411 11.334111 9.447413 0.20963478 7.386227 1.335686 -0.4554175 8.063504 -4.8443785 0.31053522 -14.6401 -9.788566 3.8840506 4.9920087 -0.27604336 0.32531744 9.725947 11.289962 -4.872175 13.2487 15.282631 4.768541 -3.0826414 -8.06421 -7.7312303 -4.063751 -9.191261 5.8228827 -8.660964 -0.23429754 14.743731 -7.0051904 5.36448 3.1634636 -2.4300253 8.417964 2.5216758 8.074233 4.217097 -15.189715 2.3279195 -5.5904593 -1.5280988 -10.082375 8.14486 10.7743025 -1.5736058 -7.0171404 -2.3624792 -3.9403152 5.991389 1.5917783 -0.25585055 1.3933756 -5.9374714 12.361995 -3.6997972 -2.8242192 0.82901585 12.726092 1.5774326 1.1254476 1.4021906 6.678383 1.7065743 -0.09083405 -2.0779283 2.8750987 -6.2199225 -14.110133 -7.3280535 -3.464991 7.0047636 -0.5800408 -4.220339 9.125487 2.0581563 -5.920444 2.1563 -17.36446 -3.7883747 -1.1289083 -9.165805 -3.9822948 4.10591 8.104832 20.831131 13.11161 2.3633962 9.492573 4.054328 7.419583 -23.323408 12.752273 12.843033 -3.8349817 11.862253 10.896943 -2.4321232 -17.073149 7.1057744 16.72547 -0.4093101 -4.5914965 1.2849741 24.837015 16.435457 -12.759587 -1.2741933 -3.754074 12.903628 12.217604 -33.660915 -4.405458 2.8889897 -22.08748 3.2826462 -2.3268127 -3.8323379 -29.696594 11.012625 3.8185306 -2.3559494 10.154507 15.830065 20.037134 -13.658333 -20.27128 6.077841 -3.661147 -15.188746 7.8103876 -2.8277247 6.931664 17.047676 -10.042433 0.29208863 3.3916154 13.070161 2.1346211 5.0340953 -6.7981377 -5.7066503 16.946905 11.769845 -11.534339 -7.397489 5.4762063 -0.88929766 -14.268747 -3.1902962 13.75216 2.1969035 -11.709612 3.4109027 -0.23745923 4.557624 5.0544205 16.022707 5.2538333 -5.9514155 -1.7352686 1.4058096 11.207014 -0.7538853 2.4439986 5.12725 0.4496048 -5.1597605 7.8670444 7.8784757 -3.3342965 -3.6268213 4.5028367 -7.0675445 8.268857 1.1262705 -10.3383875 10.473413 1.3448042 -12.4074955 8.924908 -3.657465 3.4146748 0.19360104 9.731913 -5.044171 0.653013 7.843017 -12.6062155 4.613897 -21.208767 8.171729 0.39236632 1.5274496 0.5331372 0.5588958 4.6145215 7.7154512 -4.39439 -8.995997 2.9270787 2.2155497 2.8037796 -8.016305 -4.5735083 -12.035125 -1.6621342 2.1176445 -2.0215364 -5.216467 -3.4716983 4.6073656 2.2806218 0.45198223 -7.0647526 13.331377 4.6183214 1.9139051 2.88675 1.176105 -0.21422108 -5.8830237 9.712637 -11.13869 -2.942163 -7.9855423 -2.1717448 -17.222425 -10.345053 3.7411308 -4.5045824 10.950311 4.5097857 5.9527926 6.5495844 0.41822955 -3.7217379 -5.2310843 6.916473 12.308054 4.7389946 6.2227163 2.084982 7.4055185 6.845009 -1.9644893 -20.768309 9.135919 -12.733576 0.9229187 11.4464 -4.8919773 1.3905 -1.8553648 17.82099 10.442072 12.306028 7.0341115 11.25913 2.528177 -0.0042437166 -10.456455 5.2929416 5.788514 3.9661508 3.596989	Menaquinol-6 is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of six isoprenoid units. It has a role as an electron donor.
30914	-1.5186524 2.0932689 -1.5583019 -2.2153747 0.1112217 -2.7555473 -4.2225785 1.5979037 -0.50611025 2.1888714 1.9473038 -2.527582 0.90298456 1.9497988 1.7147979 -1.1171138 -0.09305303 0.18421128 -4.24612 1.1771967 -1.969629 -1.0042733 -1.2740958 -1.892743 -1.429991 -0.6526756 -0.49934134 3.0376992 -1.4128251 -2.6248665 0.4801293 0.12700923 1.6406846 1.2998153 0.48127425 1.4432236 1.9214648 1.1809598 1.449227 0.07128941 -0.9117894 1.8715304 0.46322283 -0.7887635 -1.827807 -1.4371505 2.7059827 -1.9354076 -0.61959183 0.8790294 2.9837422 -0.92271984 2.4692302 2.0971272 0.23004606 0.2718628 -0.7323116 -1.4114113 -2.1449401 -0.9579843 0.3586733 -1.2773129 0.89091265 1.6782646 -2.656793 0.70159656 0.10773998 -0.24770527 0.06191157 1.6726933 -0.26550227 2.0317302 -2.821826 -0.89955366 -1.5753857 1.0976129 -3.4469604 1.0409354 1.9866424 2.6380239 0.32117566 -0.4976344 1.4206378 0.6949688 -0.4666479 -0.005561783 1.1143976 -1.1104406 2.4528058 -0.88232845 -3.0536451 -2.120148 -0.21425378 0.8951283 -0.5279092 0.107019976 0.028358862 1.0293815 -1.709264 -1.700491 -1.009424 -1.6995081 -1.6779122 -2.5550046 0.79120207 -0.08991034 -0.42643684 -1.8458197 -0.32696986 1.3548579 -0.55034935 -1.7483752 -2.5599804 -2.0433712 2.4052074 -1.5456344 2.06872 2.6956336 1.9408265 2.1900167 0.88326406 -1.6108413 -2.1037757 -0.106644064 2.8526685 -2.3801157 4.867956 1.9169085 1.5678221 0.92725766 1.896143 1.438587 -3.741135 1.5215455 4.2131414 1.1752964 -0.4181073 -2.040901 3.4551244 3.5374868 -0.20312943 0.10219458 -0.61385673 2.2279024 2.6599648 -5.632971 -0.5164584 0.56225413 -4.160003 0.5125216 2.659734 -0.78895736 -5.045253 0.18249182 0.5391005 -1.7054824 1.6083603 0.39578855 1.9698067 -3.3890674 -0.8043027 0.35186258 -2.3913033 -1.3214146 0.9623983 -3.2422068 4.3473225 1.1826359 -1.0254799 -0.71665883 -0.40260047 -1.7569274 3.5896719 -0.010949589 0.6110038 -2.3093123 0.94313693 0.51217234 -0.6204527 -0.71523756 1.7156578 -0.6561208 -1.4651027 -0.89561915 3.0080228 -0.5144215 -3.0193343 1.9155042 -1.826608 -0.6798954 5.9752245 -0.0650734 0.26974505 -0.99847275 -0.9638453 -1.7542565 0.39686993 -1.2007748 0.18443197 -1.2313733 1.2423978 -2.9124439 0.5584937 2.44765 -1.4822214 2.5326688 0.8732875 0.305466 4.112862 2.8135211 0.64758277 2.7201056 2.3680837 3.0829911 2.2022808 2.0277047 -0.7830817 1.2033172 -0.9714947 0.17684327 1.2275809 -4.493285 -3.696827 -0.92981 -2.2139242 1.2233497 3.028414 -1.2845588 0.87504286 -1.8096454 -1.5202847 3.0693934 0.14828235 -2.1224818 0.7198601 2.5585554 -1.1419377 -0.26013607 1.0737247 0.10305022 0.45384127 -1.8948816 -2.2985752 -0.025738662 0.60656023 -1.1273668 2.9879873 1.0333543 -1.9298075 -0.78141075 1.6755675 0.8690246 1.8039343 -1.2937931 -1.8986487 1.1785786 1.3312455 -2.256909 -0.29272354 -1.702883 -1.0621701 -1.4071081 -1.9296488 2.4120364 -2.3723364 0.37802976 -2.2080615 0.780463 0.51295733 1.357867 -0.07875405 -0.061899826 2.506101 3.7249372 4.1796274 -2.8744311 1.3189325 0.87917495 -1.4589455 0.47957936 -2.0022905 -1.0967505 -0.4268644 1.7348413 1.5710208 -2.3027809 1.665216 -0.8465196 0.068616465 -1.7055109 3.2688012 1.2421038 1.1927613 -1.3557761 0.054237597 -2.3535895 0.40515208 0.9560932 0.55473554 1.0307592	2-acetylpyrazine is a pyrazine that is substituted by an acetyl group at position 2. It has been identified as one of the volatile flavor constituents in popcorn, bread crust, vinegar, and potato snacks. It has a role as a flavouring agent. It is an aromatic ketone and a member of pyrazines.
6920143	-2.082139 2.2761116 -0.02425167 -2.3917973 0.068446 -3.4257824 -3.3742402 1.254991 -2.0099885 1.2284158 4.9428196 -4.2469897 1.378673 4.67595 3.8696198 1.4001274 0.7862268 0.34631634 -6.513368 2.6539817 -3.258431 -4.0855536 -0.7662539 -3.9461277 -0.1773167 1.0822349 -0.13017833 4.911472 -1.9328432 -1.7297398 0.8613672 -2.753 1.2161843 1.8812858 0.931159 2.8545296 0.7837406 1.7320352 -1.4569608 -0.3184351 -2.6067703 -1.1656425 -0.22874467 -2.691766 0.69895685 -1.1464937 4.950472 -1.5075876 0.55362546 5.501094 3.7463284 0.5515725 2.2661207 0.45030636 0.11076234 0.7256824 -2.2507277 0.27179816 -0.96175426 -0.5981831 -2.5529065 -2.5614982 0.80618054 2.1950185 0.8846847 -0.6627625 0.7169633 -1.1501979 -1.337864 2.9950843 1.8342328 1.3029071 -0.73525256 1.0675807 -2.1166987 -1.5459769 -2.3898795 3.8347902 3.934997 4.3878055 0.12946078 -0.9397825 0.87187284 -0.48486397 0.10938169 -3.002247 1.6139262 -1.1532766 6.628314 0.34197688 -0.86213255 -4.4042106 0.0634544 0.28236946 1.6403558 2.9647021 0.06453651 0.9650217 -3.3760352 0.39470807 2.4023502 -3.276883 -4.853488 -2.5745883 2.4170327 0.1982184 -2.0194447 -0.0038322806 1.1568463 -0.9964762 -1.9875083 -3.7172494 -2.1869187 0.42787123 4.7229767 -2.052534 0.84253657 -0.5242612 0.46623042 2.7625299 1.7376184 0.7093726 -3.869424 -0.43495184 3.4358277 -3.986422 2.3818347 3.7215602 -2.1620286 0.6488389 2.2218335 0.66282374 -4.807092 -0.4796859 3.868535 2.2405052 -2.010478 -2.1160507 3.66507 0.9243165 -3.5713983 -0.50234854 -0.40416887 2.4110858 5.1876297 -6.0515804 -0.049209833 0.4652098 -4.250179 1.8188376 3.3370295 -1.9949608 -8.704993 2.0590913 -0.5812832 1.7739829 4.23084 1.4923152 -0.65572333 -2.8135507 -0.4990675 0.5331981 -0.5428971 -3.3754919 3.9311426 -0.59324896 5.538261 2.3506472 -0.2310095 -2.2729504 -0.9292274 1.7364662 2.671621 -1.3260028 0.048059817 -0.8641726 3.1426516 1.381744 -4.107745 -1.6473918 2.357675 -1.6313409 -4.5175467 -1.3698459 2.3703554 -0.95604277 -2.7609131 1.7451873 0.60382736 2.0288994 2.3170152 1.7742755 -0.5817934 -0.10180106 -3.2205305 0.3459586 2.2400615 -0.7443385 0.013674319 -0.7143198 0.7896073 -4.0848675 3.4137158 2.018495 -0.50139856 -1.8041587 -1.3912315 -0.3368057 2.900859 1.3460567 0.1924082 2.5339763 -0.088497005 -0.67412513 0.44898534 0.6139281 -2.1487074 3.2435985 0.9296171 -2.614332 2.4417622 -3.608332 -2.3141441 -0.027959475 -5.5686235 -0.97422755 2.5703971 -0.12639493 -0.31979614 -0.22911912 1.8592384 4.556344 1.2878739 -1.2059585 0.118075 -1.4038608 -0.6154682 0.99756116 -0.35088542 -0.9199612 0.52733403 -1.8607864 -0.52627385 -0.91011393 3.073411 -0.7659946 -1.085993 0.0919128 -2.2374864 2.260608 1.0833403 4.9976964 2.524917 2.3245635 -2.6081722 -1.65599 1.2553967 -4.2478566 0.6563215 -0.7554752 0.7179135 -1.5045972 -2.303602 -0.45337233 -2.8842006 0.7280843 1.0410973 0.37128276 2.6978161 1.9751123 2.4430544 -2.4489794 -2.3716073 4.578931 6.2270393 -2.159907 2.2777615 2.1170323 0.78236 -0.05721483 -4.5616827 -4.151472 -3.7329 3.2452724 5.9015584 -3.049624 0.5416254 0.91568923 4.352832 1.1607687 1.5485471 0.674853 4.0177226 -3.9226663 -0.20265292 -4.021553 0.28808457 -0.6831145 2.59166 1.0081375	(R)-adrenaline(1+) is an organic cation that is the conjugate acid of (R)-adrenaline, obtained by protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R)-adrenaline.
446440	5.595978 13.2053 5.0576715 -12.6460495 3.9076805 -12.726716 -4.992534 11.615858 -6.8911667 6.1738133 12.361298 -14.391015 1.4518777 -5.8782177 -3.4064212 -6.962326 -1.2631288 10.210987 -20.04969 1.3494048 -11.724202 -7.411785 -0.6029172 -22.536518 -6.7014217 11.795893 0.29960635 15.429777 -11.504495 -11.1619625 2.141484 -9.116728 -3.8673425 11.158424 14.187615 10.53129 -8.454153 26.348425 -3.742943 10.881582 -6.69874 -13.14952 -3.1412182 -8.140103 -19.611677 -0.6695168 -3.5444024 7.448189 -1.4438889 13.033522 15.607478 6.902066 10.530181 10.200357 11.29227 -13.562164 3.6391444 -2.2415376 -2.3953013 -7.303358 -3.2783632 -20.857502 5.283481 24.602251 9.189876 1.1756473 1.111903 -3.9011707 9.364495 -0.90318984 -0.97449195 -0.20960543 -11.276181 12.233921 -4.737364 1.3319719 -5.4948044 12.587351 2.882594 4.9451776 -12.743726 -4.268814 0.26086318 11.397775 3.9474728 -0.9333078 10.199259 9.210291 24.402906 -11.762425 4.053549 10.093869 10.106456 -2.003394 0.1530294 -0.55927706 7.017459 -2.1395955 11.885018 12.509032 12.591225 9.3651285 -10.549675 -2.7270603 -17.054356 6.895136 3.5079079 1.8860307 5.6561213 18.285858 -8.683304 7.07788 -15.37918 -2.5387669 5.05238 -0.12703717 -5.500535 6.2642794 11.962549 14.952495 21.443682 6.950637 -17.141989 -2.0259278 8.265204 -27.139414 16.4907 21.669676 2.9490132 13.9272 20.724121 -10.255223 -9.923197 11.121635 17.130625 -4.03519 8.610045 6.8740115 27.103937 1.6517428 -13.042195 0.55067897 -1.2138377 9.344089 24.156977 -29.154327 -8.000325 23.461454 -16.66308 4.5073295 8.8658695 1.7647314 -15.197959 4.635379 -10.005576 8.496402 14.546454 23.0334 29.675571 -3.3008122 -20.380518 2.774403 -13.7450075 -13.689872 14.448268 0.19533077 16.88107 15.991978 -11.756351 14.073481 10.5905905 17.8369 -1.1302552 0.41994733 -6.235427 -2.3394718 28.765057 11.369425 -20.60517 -23.523224 1.4216312 1.9501332 -10.338789 3.4249153 13.800874 8.471713 -1.6914124 2.0217211 10.212595 14.889899 5.192796 25.496883 -3.6865284 -1.1905817 -1.395324 2.3751645 3.9213428 12.340705 6.3256006 2.6832457 -15.132966 -2.8706326 8.315213 9.725542 5.4192424 -11.812291 1.2027372 0.7924613 0.5462036 5.2598686 -7.048858 -2.7379398 8.202613 -15.341921 -1.9298007 0.6869647 -12.905531 -1.7187585 20.755337 -6.3375416 -7.527822 9.769639 -9.844766 11.033262 -34.147705 2.2012777 -10.415386 3.0974073 -11.682153 12.445235 2.3675804 6.60525 -11.078271 -10.54154 2.2832558 0.97337765 23.9013 0.41714126 -10.509952 0.66603935 -0.20355995 -4.473118 7.0788646 -6.6483746 9.907594 4.848366 3.0570056 -5.161707 -5.6030903 13.5935335 11.455851 -0.95646834 -1.952755 1.3706468 3.2047489 -4.83314 10.296923 -17.09274 -11.893257 -5.761453 3.5690553 -11.341809 0.9874885 -8.930648 13.257581 -1.9954164 0.99419415 -11.377568 14.185879 -8.355355 -8.274264 -5.073057 3.6962914 1.4544888 6.969574 24.225813 -8.729976 -13.735731 13.437605 -5.4517198 -6.7497125 -3.7280037 -7.261077 -4.291569 17.614925 4.955999 4.072882 -4.110115 12.261376 7.59729 16.551132 2.533618 14.19749 -3.1749477 8.111846 -15.8527565 6.4808774 -0.6720828 8.940994 11.839402	1,2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
107864	-1.9668956 4.698295 -7.553576 1.3537848 -4.4794235 -4.179238 -3.456162 1.1231097 0.31100556 3.9622774 -1.537341 -8.422773 -2.8172946 4.4525323 -4.0213237 -0.032569736 4.971185 4.6180034 -9.921336 1.5506473 -5.5905485 -5.4160266 -6.5070124 -6.751801 -5.4023895 4.741748 -0.0047210753 9.844576 -4.7036834 -5.0071187 0.83789533 -3.380465 3.3522365 8.727715 9.001652 0.89468205 -5.101943 1.2294958 -5.6570945 0.6269603 -0.62880003 0.9220389 0.2592506 -0.44712734 -7.374356 -4.572086 1.5424191 4.2470937 0.5322647 5.8904815 3.9004898 -2.6332662 4.576099 3.2077312 0.73564315 0.22764836 -0.98047733 0.43674323 -2.406376 -0.7621289 1.266489 -2.2952764 -0.54911375 8.543807 -2.965444 -1.8893284 5.9777627 8.388285 3.3217297 -2.433799 -2.0579417 4.7497334 -6.2757106 -3.089384 3.7711673 -6.837105 -7.261934 10.772176 7.1062183 7.021474 -3.8397148 -7.005992 2.3133585 10.461199 2.1009755 -2.488327 5.2685614 -1.2343576 12.643701 -9.225905 -0.47083896 -0.6516665 0.8929968 2.5954492 -7.990782 6.8512554 0.46889347 -0.35141307 -0.7553408 -0.6096533 -0.21211067 -5.370651 -10.924586 -1.1293414 10.067722 2.2224543 -0.4607218 -4.9260383 -2.1075113 12.3769045 -5.30566 -2.3079937 -6.63009 -1.7610512 11.274092 -4.2384467 2.4211423 1.0735 8.04564 9.4051695 3.0271914 0.11302209 -9.654911 -3.5139852 9.090005 -13.258807 16.004553 5.589233 -0.3446093 10.896406 8.155281 -6.2406883 -9.722672 8.063527 14.739953 1.0327041 8.45269 2.745006 8.638357 8.865125 -2.0114458 -4.00206 0.05349973 9.137998 9.342528 -2.2623885 -4.901954 11.132447 -7.2996607 -1.4403191 1.2744192 -0.31839162 -14.435719 0.3031754 -1.2499622 -2.8521051 12.413106 4.1850915 8.943268 -8.165857 -9.345391 2.788353 -13.978519 -3.896988 1.7891579 -5.679489 13.065525 9.749827 -6.551262 -5.4523206 -2.1559632 6.8241835 5.956765 -3.246733 -3.2376306 -4.744691 3.3778594 11.081159 -5.3306947 1.1109318 -1.5643232 0.40624416 -6.4090624 -4.0722756 6.732254 -5.3588843 1.4490656 4.8865514 6.4069757 1.311151 7.4890394 7.6551056 4.497474 -0.76204044 -3.6581159 4.1693025 2.2107713 2.3733833 1.1629308 1.6830715 -1.3577375 -6.48973 5.153548 10.013176 2.951695 2.4866014 2.5420303 -4.3727775 -0.66726005 2.3374615 4.9358544 0.100312345 3.868815 -3.3633223 6.1182766 3.0666113 2.2263896 -3.0393283 -3.8989437 -1.7634661 5.790261 -9.166246 -4.9637957 -1.301115 -11.806237 -5.4639564 -1.6593446 -3.855601 -4.387155 0.10415673 -1.6074631 0.9353907 1.5171263 -0.36882287 0.12562631 0.38443762 6.3808146 0.47262454 0.6413779 -2.8588173 -0.28067213 -8.22617 -4.992397 0.8043949 -1.5893879 -3.7528803 3.8352394 0.16779748 -1.4874493 0.0503169 13.024055 3.9282823 -3.585745 5.2573195 -4.3676677 5.78598 8.689592 -10.276454 -2.9378672 -3.9636579 -4.9819427 -6.2743883 -9.5573 -0.008821055 -6.2496686 -0.9675156 -0.40194356 -0.73283434 7.4172845 3.3287687 -1.1118363 -5.3083706 -1.7715274 5.6232586 6.493898 -2.4118834 0.1365009 -2.276318 -3.8454976 -7.356156 -13.608455 -3.662774 -4.470481 3.4477358 6.6400223 -7.4789457 -5.768687 0.16726142 12.046654 2.5830638 1.0122275 -5.7223344 12.939181 -1.6346356 1.3258693 -9.110791 6.3548574 -3.902329 -1.42819 5.337583	HC toxin is a homodetic cyclic tetrapeptide made up from L-alanyl, D-alanyl, L-prolyl and 2-amino-8-oxo-9,10-epoxydecanoyl residues. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a metabolite, a phytotoxin and an antineoplastic agent. It is a homodetic cyclic peptide and a tetrapeptide.
3052566	-2.102057 4.4867578 -3.405012 -4.251274 2.9183843 -5.582775 -5.948061 2.834208 -3.3438509 -0.9130728 5.1056843 -5.2980075 0.8006143 4.5391436 3.7198312 -0.86118 3.4922612 0.39229167 -10.363186 4.7965145 -5.5788965 -5.5431848 1.1734136 -7.1698246 2.0723743 0.20493129 -0.16051713 5.9238343 -1.0667683 -4.391005 -2.2326775 -3.0398357 6.342666 5.1336994 -1.1603212 6.9610624 2.3906045 3.2804592 0.48580235 1.1177584 -4.746562 -0.12018623 2.6230216 -5.653765 -2.2813177 -1.9711448 7.180527 -4.7265954 -1.7066671 5.1047993 5.3602037 1.9990737 6.295475 4.509641 0.18729475 2.394168 -3.7462132 -3.1857667 -5.0038013 -1.1701778 0.4942071 0.3298038 1.2380449 2.5519502 -2.3727121 2.2983992 0.69652116 2.6275294 -2.4563234 3.5126414 2.574431 4.4491615 -1.2322888 -0.42805892 -2.3802204 -1.312067 -2.1215854 4.8935895 8.055741 7.133621 2.0716872 -4.4882345 -0.29900342 -0.0057870075 -0.58795273 -1.9233341 -0.6334065 0.18060979 7.3709345 -0.9632452 -1.0147545 -4.6246605 -0.24372692 3.0893824 1.0623565 2.6603122 -1.0890915 1.1969143 -7.645778 0.6132617 0.85782486 -3.7251096 -7.6542783 -3.37527 3.0490077 0.26885477 -0.53865933 -3.0564725 1.6659163 1.409554 -3.560259 -4.501407 -3.6221228 -2.8941844 3.5081916 -4.6007214 4.726589 2.449711 -1.231438 5.851631 2.6119933 -3.9326596 -4.9407434 -2.0861497 6.4800863 -4.322791 4.3016443 4.0707965 -0.75148654 1.5232656 4.8460426 -0.5023416 -7.610565 4.2437086 6.9575768 3.5210388 -2.3503954 -4.092845 4.8692904 4.5048885 -0.7818504 -1.098582 -0.5429227 2.35683 7.925981 -9.489295 -3.30503 3.0120356 -7.5108976 0.82656956 7.889819 -4.0700483 -9.721349 1.6369832 -0.7374495 -0.08866918 6.7270956 -0.17528123 -0.6460297 -6.3884706 -2.1797156 -1.684433 -5.1417136 -3.1734807 4.4444556 -4.3350883 11.279544 4.0549765 -3.901275 -3.0734649 -1.6288022 -0.16167557 8.272602 -2.5386035 3.6078904 -3.7891672 4.332531 -1.84691 -5.163199 0.16298476 7.3201737 -0.26023218 -4.9327435 -1.3807788 5.7838893 1.7423953 -7.0222425 2.7158086 -2.074574 0.48908317 8.666294 -0.4269931 -0.26745036 -1.7772546 -5.999914 -1.9286417 3.050467 -2.104702 -1.0499736 -2.9137883 0.87583977 -9.676582 3.1421971 2.1294277 -0.86518556 0.4160509 -0.79531205 -1.3782623 5.5928864 1.8035837 -3.438124 8.633765 2.961401 0.6130886 5.548834 0.102291666 -4.6148286 0.088462114 -1.108482 -2.3496883 3.4088018 -6.254484 -7.021707 -0.51988614 -5.332646 0.66613275 5.6822987 -5.126032 1.6063579 -3.499583 3.0091856 8.088939 1.7682502 -1.991476 -2.5857131 0.92356586 0.32468414 1.1354127 -0.9610801 1.8185781 0.89521337 -5.2771363 -2.8084424 2.356161 -0.96055675 -2.8024566 4.5987587 0.22720927 -4.9549594 1.6049505 2.0530589 5.4876184 2.6925125 -1.7576729 -5.710807 -2.387951 5.8365684 -2.7415926 1.2540551 -6.6193624 -0.49532366 -3.3503242 -3.6026783 4.382781 -7.033712 -1.5310733 -0.56715584 1.3525802 1.2267137 3.128036 2.4412527 -1.811034 2.5445757 9.080912 9.539811 -5.4711046 1.5907589 5.5807986 -1.606395 0.23715925 -8.719958 -6.122181 -3.350269 5.5265555 3.3988867 -1.4002383 4.557908 -0.9825554 4.739352 -2.758617 3.6513138 1.2954323 4.7987266 -4.097966 3.029364 -2.9388697 2.892158 2.6573992 1.1679834 3.234417	5-hydroxydiclofenac is a monocarboxylic acid that is the 5-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols and a secondary amino compound. It derives from a diclofenac.
135398573	-1.1914774 10.66839 -0.691991 -12.327265 -2.929475 -16.938894 -4.7797003 11.591552 -4.421618 3.6987028 9.07044 -13.74272 0.43909058 1.4018509 -3.8681867 -9.902543 0.61184675 1.8959038 -14.214226 7.221384 -17.523651 -12.648605 -10.916254 -15.71654 -4.9672575 5.2193627 7.7742076 9.1388035 -6.0227327 -15.378213 -2.9888396 -12.573416 5.724768 14.279132 7.6897483 9.561279 0.64795727 8.250317 0.22639136 13.747166 -3.6381278 -1.9846067 -1.1057944 -3.52858 -14.091797 0.81121945 4.228612 3.1285808 -5.234319 9.035443 15.45191 0.62523854 6.651885 11.930588 7.392696 -4.4342775 5.745334 -4.766473 -7.956397 -1.1665157 1.7298353 -1.2525284 6.2613163 4.7665906 -7.866987 5.963746 7.22357 6.2267947 2.6024215 0.14537862 4.3553057 8.264703 -14.991029 -2.7316475 -10.453482 -2.697782 -10.556142 2.964259 6.680554 12.241314 -10.087518 -16.327291 -3.4583893 8.821246 4.4557667 -5.4603662 1.1703469 9.7810545 8.740239 -2.1694787 -3.367472 0.5343955 -1.3533797 7.566734 -5.73098 6.24014 3.3052983 -5.6170053 -9.554804 2.8314521 1.5506763 -1.1793814 -14.456585 -7.7747607 1.5911846 -3.8104134 -0.25195774 -5.6429305 -1.4789369 13.001928 -11.171678 -7.611859 -11.364992 0.11847708 12.833246 -6.752485 7.8025723 4.649876 7.336197 13.463307 9.80852 -5.5870485 -13.340833 -5.2283554 11.978292 -11.715822 21.750263 18.048843 -0.628861 8.900975 18.019732 -0.5705107 -17.385063 12.07952 16.205677 0.5800653 -0.64452475 -5.4714937 21.860498 6.1471667 0.18090099 -7.745458 4.6953573 18.133003 17.838957 -12.829774 -3.206949 12.721008 -11.27524 1.2022431 8.429664 -0.4092032 -21.238338 -0.27177265 -2.321194 -4.3744187 18.416542 4.170946 10.929872 -9.643989 -17.553577 1.2676612 -13.971474 -12.345357 7.796585 -19.143747 19.233864 10.885817 -12.5626 -0.8034105 -3.0349994 2.4919558 8.518544 -1.4865211 4.383019 -7.7832985 15.436228 13.867623 -9.782745 -12.91115 15.344668 -3.4126964 -7.8806877 5.40699 11.67731 -1.7697798 -8.29017 7.5023265 5.196002 8.185846 20.061209 11.512892 0.03207603 -5.992551 -14.054907 2.322755 5.002814 4.5790067 1.0290135 -4.575738 -7.6056685 -12.492498 7.011187 12.819243 -0.6333703 -0.12489492 9.501994 1.5086517 10.484377 8.410747 -0.7760594 6.624086 4.149905 1.6189694 12.506919 5.5024896 -10.346025 -1.6655581 0.042882957 0.84067076 5.005418 -7.647114 -15.603584 1.3407161 -21.6241 -1.4898593 4.412415 -3.6657712 -8.615169 1.0711266 -4.1775894 7.4492364 -11.133451 -6.6030636 3.9666014 2.932616 10.328264 -0.9761583 3.3480644 3.184471 10.569069 -7.8782167 -8.307655 -4.2103534 3.8501039 -8.630606 5.4938645 3.0525064 -7.302482 6.9599547 18.165405 9.05065 3.5954392 8.3839445 -10.154803 1.3681624 15.965519 -12.250638 3.2155702 -9.67552 2.6006515 -11.963561 -6.364898 3.6158526 -5.9507084 3.1609452 0.79867727 5.4760847 13.336559 -2.6884425 -1.8187008 2.373761 10.348205 15.3384905 17.335066 -5.200515 5.995353 1.9534876 -6.2580757 -3.6780052 -14.543432 -3.9624717 -5.1991787 4.3282743 13.433232 -3.9379747 0.83133835 -0.73263687 9.327296 -5.035209 19.216412 -1.4472834 15.816566 -8.565023 -2.1522899 -13.557284 2.3113117 0.3523432 9.389952 6.146088	5-methyltetrahydropteroyltri-L-glutamate(4-) is a peptide anion arising from deprotonation of all four carboxy groups of 5-methyltetrahydropteroyltri-L-glutamic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-methyltetrahydropteroyltri-L-glutamic acid.
71464577	2.5060115 3.3161733 2.3057044 -9.314339 4.581256 -7.8464217 -3.1033401 6.629579 -7.631605 3.9688895 7.9800496 -11.744512 1.6160294 -1.5373015 -2.4146109 -6.2311387 -4.0570617 5.9866757 -14.016281 -0.2961258 -7.197328 -7.0198684 0.70424414 -15.282348 -3.6766677 10.72899 0.046189893 12.594981 -6.807899 -9.357384 0.33103448 -8.818128 -1.9864125 6.563076 8.139945 8.346938 -7.2551384 20.513565 -1.2749273 12.018781 -5.1270156 -11.258937 -2.0572693 -2.5322387 -15.000836 0.26285678 -1.437057 2.4526715 -0.41234136 6.8359985 10.341374 3.5008 9.010756 5.081664 8.403773 -9.601603 3.6365383 -2.179782 -0.34472406 -4.5391755 -1.6874999 -14.17112 2.5179696 14.856022 6.23568 2.3414867 -0.18800028 -1.3443398 5.227528 -4.720293 -0.766634 -0.48847002 -7.2138295 8.228695 -2.6192496 1.1651425 -3.9710093 6.0304174 1.488607 4.4053044 -8.484161 -2.5887294 -0.99664 8.804886 3.539805 -1.2795869 4.9949284 5.0707664 14.03795 -5.6943393 0.8623195 8.376025 7.674949 -1.3537619 -0.7945943 0.23531051 3.764329 0.16406508 6.5131097 9.017038 7.003309 4.768618 -4.907007 -1.3132286 -14.710929 5.853482 1.3980485 -1.5826374 5.724827 13.562671 -7.831707 6.169701 -12.403359 -1.8706998 3.5038035 3.1432393 -0.1269859 5.464936 7.2284727 10.692864 15.855357 2.6599631 -8.765385 -1.0199658 3.6259265 -22.44911 11.625596 16.662283 1.9951847 8.488936 15.001227 -10.087282 -5.8974524 5.020477 7.831723 -1.179366 6.082993 3.2619624 19.02366 -0.70363843 -9.966826 2.4415689 0.42905024 6.242586 15.967952 -18.994484 -4.370223 13.706279 -9.950395 1.6519125 4.818391 -0.3996703 -12.536916 3.2098572 -7.5069475 6.1643147 7.1109343 13.197657 20.036303 -0.7368316 -12.62301 5.98497 -7.320201 -11.417637 9.805864 -1.0280167 6.540808 14.175109 -4.832866 10.708882 7.15619 13.094356 -1.3048593 4.596005 -1.9695354 -0.51517135 20.376274 6.4555235 -16.209166 -18.09345 4.1232867 2.1236348 -6.920464 -1.981879 9.747361 5.4214892 -7.9349804 3.4041252 6.2365313 12.472893 7.8639708 19.129326 -3.1749275 -2.0185127 -1.8210132 0.797867 1.2204587 10.597931 6.8679295 1.663349 -10.343416 -1.8900574 4.3081985 3.6066878 3.790409 -8.424437 2.6114812 0.35716343 2.2818956 2.5003042 -6.4943023 -1.3143828 5.5790577 -10.668541 -0.45457643 -0.5242451 -9.53395 -1.2657197 12.036372 -4.0942607 -3.9224386 8.78984 -7.5293913 5.365609 -23.139706 1.0973814 -6.5356393 0.82978565 -7.8842263 8.79437 3.5801346 4.449495 -8.447005 -8.185387 4.077664 1.9228743 15.65824 -0.127798 -6.5769086 2.0679545 -1.2440182 -2.348379 4.5744467 -3.6350489 4.5388584 3.0692878 2.506212 -1.306494 -5.33705 7.8851414 7.199202 1.7816828 -2.092475 2.2965465 1.1969774 -2.6166446 8.66051 -8.276493 -7.915974 -6.6669188 4.14649 -8.747058 0.17132065 -6.8733115 9.397727 1.5076737 0.66767734 -9.580896 10.540321 -3.696846 -8.463999 -4.2786503 5.4266496 6.855636 2.474117 12.489142 -4.407104 -5.8346577 7.1071258 -8.475334 -7.1526 -2.1788948 -4.4103007 -2.6158206 10.123908 5.9298067 4.874606 -2.4938667 6.5793324 4.3030148 14.034313 5.4221425 7.8465943 -2.2213595 4.9601717 -12.612915 4.6870384 2.4313736 7.069386 7.842067	O-behenoylcarnitine is an O-acylcarnitine having behenoyl (docosanoyl) as the acyl substituent. It has a role as a metabolite. It derives from a carnitine.
71464605	5.888937 7.3492327 -2.1873841 -8.605588 -5.2569494 -10.8732605 -4.6905966 0.92194355 -4.3920956 1.6641366 6.0036564 -9.937506 -1.6931347 -0.05411423 -3.3015995 -1.814246 4.3104744 0.1282877 -4.3170285 7.262885 -8.441513 -1.5096291 -8.485711 -7.1772466 -5.6970825 0.6935136 4.3601236 9.574861 -3.6998036 -4.2237363 2.7159448 0.31852704 -1.0132725 8.731267 7.7206407 0.9667203 0.8514904 1.2941835 -0.05644144 6.231866 -5.4558544 0.5691948 3.1870673 1.9292051 -6.702178 0.18336275 2.263129 -1.502177 -2.1993542 3.2353075 6.3631434 2.017488 -2.3643928 1.2661766 2.0050888 2.8022492 3.8451366 2.7221024 -3.253421 -2.6725395 2.0384476 -6.2172403 3.7842119 7.845718 -7.2135043 3.4745915 3.2977498 5.0105314 0.8890791 0.8613719 -0.77536714 7.3409843 -8.124401 -3.5186348 -1.7157586 -3.8439062 -5.48949 4.705838 3.4669454 9.970724 -9.093382 -5.2091823 -3.8938828 11.102319 6.5556273 -9.504439 0.12719594 1.7546593 11.47466 -3.6534061 -1.1224723 -2.3646798 -4.797663 7.2351394 -4.623802 7.1589103 -2.4182599 -0.30514705 -5.817331 1.1754881 2.6275501 -5.0034776 -6.987855 -2.0127735 2.6349883 -2.5136883 -8.131545 -3.7351427 -5.6921663 8.614766 -3.7205393 -4.372445 -2.530529 3.861754 6.5698433 -6.51176 1.1721668 5.989033 5.693076 7.1617966 0.44364345 -0.0821065 -3.9618795 0.7750844 4.8421187 -8.861528 13.80815 8.947842 0.34878096 3.1585822 8.4389515 2.4448993 -11.842708 9.025589 8.650801 -1.1797948 1.1717373 2.591111 10.776219 2.3853269 -1.9468973 -3.4597542 3.0668879 5.4170194 6.863709 -8.576968 -5.472462 9.097422 -3.7809405 0.6837665 -0.81982714 -0.41135162 -3.0788534 1.1945086 0.32484433 -1.8569987 4.448324 3.9861174 6.3603196 -3.6349628 -9.373431 -1.6483903 -8.153076 -6.0079637 -4.9844704 -10.203626 14.989217 4.9364176 -4.3725004 -2.3959613 -6.7173057 2.973359 4.4650517 1.8766356 -1.911819 -3.0249434 4.8014913 11.4138 -10.626669 -7.737262 6.191115 0.7734304 -5.27903 3.9214594 6.118881 1.1501925 -0.95597035 1.4222482 1.3370329 7.4053893 9.944018 4.5921774 6.32465 -6.828384 -3.5739462 -0.1129078 3.5330322 1.1298013 2.3642285 0.9488247 1.7101556 -1.0885142 2.1294918 5.849462 0.49648303 2.6486692 7.4021597 3.92198 2.1313891 8.238766 4.9768167 -3.8265228 -2.200143 1.9601171 4.3058195 4.7517595 -3.6779284 -5.40182 -0.43141228 2.7297173 5.1749077 -1.4572382 -4.7510376 -2.3347821 -6.193651 -1.732713 -4.5580664 1.258502 -7.5443425 6.857443 -1.3311371 0.6812211 -5.7762785 -1.6251253 6.1664157 5.3735456 2.461203 1.1092368 -0.22175035 -1.3341632 -0.045369267 -1.3665513 -4.2393208 0.74087197 -3.9980192 -4.18722 -0.9046363 1.9425691 -7.332655 -0.04580476 10.572578 4.2609143 1.6359168 1.9557823 -3.1549914 4.9305983 5.2317767 -4.0833716 2.9943988 -1.1548982 -3.4148204 -2.9248993 -3.286622 2.107775 -1.1091185 -0.29742742 1.3856301 2.58692 7.8508134 -0.72429615 -2.041792 -0.8763932 0.38931942 4.6258125 9.198271 -5.5308475 -2.7862294 -3.0582016 -7.9865484 -3.96057 -7.938281 0.041147135 -2.006692 1.6450492 4.053118 -3.8081365 -1.5939248 -0.80272114 3.4796598 -2.877259 9.261391 -3.764116 8.502897 -5.0647464 -4.7406397 -11.270993 -1.6988394 -2.4893963 2.467247 3.7943437	Ala-Val-Pro-Pro is a tetrapeptide composed of L-alanine, L-valine, and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine and a L-proline.
30773	0.50447536 3.2542262 -2.0567327 -3.1419313 0.29995126 2.0354655 -6.0041986 1.8215504 -1.515496 3.544389 6.899553 -3.1820097 1.887805 5.1619167 0.80909383 -4.3560953 4.074509 0.26214126 -10.295173 2.2340546 -2.781642 -1.8106612 -0.8545483 -4.5263968 -5.508142 -0.15516932 0.9586725 5.6808434 -1.1766433 -3.5906017 1.6745987 1.0233002 1.9818306 8.826769 4.7826314 3.945023 2.9612162 1.7758937 3.2676215 -3.4121284 0.49246824 -0.8072326 -3.0161722 -3.3314176 -3.361255 -2.034715 5.6066103 -3.061202 0.26950556 4.232749 4.1357207 1.9880383 5.0304394 3.4233973 2.32605 2.6839445 0.106138065 -0.9701506 -3.1854312 -2.383464 2.0678473 -2.1861107 3.2144766 4.572235 -0.57735634 -1.7588999 2.5726917 1.8168256 -1.4502354 3.2024314 -0.03187324 0.94075084 -7.3619065 0.38936204 -3.4238348 4.095957 -2.8028452 2.0635767 4.830899 3.895728 -1.7321558 -0.854522 1.1920902 5.0140305 -1.5688833 -1.0130547 -0.3578335 0.6845083 5.848793 -1.7088323 -3.2077346 -4.469909 0.69203824 1.6419598 1.6004976 2.4154925 1.1213987 1.5541096 0.79689074 4.105386 2.0560946 -0.4304388 -1.7850924 0.3958684 -0.9730277 0.27878135 -0.2847869 2.5289838 -0.26446962 5.9302773 -5.7963276 -3.3509386 -5.4777255 -5.5581856 2.170461 -1.5946444 1.298477 4.1428022 0.78007346 5.654073 3.9865673 -4.1554174 -2.5587735 -1.2656738 4.5775332 -2.8863375 10.011923 2.131547 -1.5476239 6.401207 3.644233 -3.054223 -7.2409983 4.0436244 4.682051 -0.15652576 -1.3203932 -0.34723285 5.9572535 3.9255433 -3.3686047 -3.6623018 0.265666 3.7023005 2.4772346 -6.2264094 -6.45615 5.439314 -8.858305 -0.08030808 2.5528305 -1.5292894 -5.9126334 3.4359543 -0.5752425 -1.4365268 1.2628802 2.2076435 0.8508526 -3.5316467 0.44030696 -1.4559312 -6.4625387 -1.6220367 1.883564 -2.676361 6.040857 5.6455164 -1.0820603 -1.7781852 -0.08269184 -0.6670096 4.0561514 -2.566525 2.4311423 -3.2734065 4.2287602 0.7096932 -2.4510195 -0.65824324 2.436099 -1.246143 2.7138722 0.6555272 3.1012683 0.6811053 -2.1113381 2.8068764 0.8124095 -0.47379366 5.9674 -0.03238234 -3.174911 -2.4534154 1.7780277 -0.15877531 -2.5264254 -3.4368856 3.5581686 -1.1902208 3.4573314 -3.9807508 2.323882 2.2108846 -2.8685946 1.7369057 -2.663312 -0.62336844 5.112042 -0.9968684 -1.9263493 6.5901036 4.400152 4.219007 3.7342954 5.7688527 -0.82574487 4.406511 -1.2729836 2.9060163 3.122325 -8.954275 -3.7666512 -0.57702935 -5.222376 0.9217816 3.052696 -6.5553284 3.7696214 0.5152087 -2.4418294 4.487133 -0.0074606156 -2.8263128 0.03365708 3.5511682 2.5168955 0.33986598 2.8015134 0.61235106 2.8209953 -3.4562848 1.1349102 -2.2071688 -0.70915914 2.4582152 4.4319553 -0.7162606 -1.8463136 1.3185575 1.373989 3.075418 8.146627 1.6727942 -3.8637266 -1.0691315 2.759185 -3.103865 1.7002549 -3.1671538 -0.47476894 1.3828421 -5.6302614 1.3610358 -1.1183261 0.14705154 0.6322276 2.7345352 4.3406744 1.757395 0.7731544 -1.2392757 3.1899145 4.898108 8.19265 -6.102829 2.5164044 3.3605247 1.621945 -0.10364069 -4.2685676 -3.9006093 -2.3830416 3.2504582 3.910694 1.1538137 0.021417826 -2.5305927 1.5791736 -2.1243033 3.1080751 1.5863242 4.0470505 -4.3459682 0.68329996 -4.307171 0.18737882 7.143592 -1.1842884 -0.3842622	Cyanazine is a chloro-1,3,5-triazine that is 2-chloro-1,3,5-triazine substituted by an ethyl amino and a (2-cyanopropan-2-yl)amino group at positions 6 and 4 respectively. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a 1,3,5-triazinylamino nitrile and a chloro-1,3,5-triazine.
25244689	0.80472445 0.86199045 1.00916 -3.3314924 -0.2208583 -4.738691 0.76229614 3.076137 -2.5552454 2.7979326 1.2574596 -4.4662266 0.3744464 -1.5923612 -1.719958 -3.3357189 -0.98845834 0.61160994 -2.6769965 2.1429114 -4.9981604 -2.4167514 -4.033231 -6.1125884 -1.3810139 4.5994496 1.6892228 3.544745 -1.9206178 -3.3436491 -2.2321875 -2.7875857 0.13196722 4.0963616 3.012378 1.4629718 -1.6082504 5.846976 -1.4953482 5.4245844 -1.5133009 -3.6156821 -0.89910614 0.18856886 -5.0209827 0.8274442 -1.5147368 1.9159584 -2.219561 2.2195024 2.2378247 0.8970779 1.5279953 3.4023378 2.9444716 -1.6046058 1.40592 -0.562275 -0.3390849 -1.0338067 -0.10022038 -3.2503266 2.5501924 3.9325814 -0.1811806 1.3189491 0.35879415 -0.5481367 1.7410641 -1.2893753 1.044822 2.2432904 -4.454309 0.14035873 -2.4558103 -0.87253463 -1.5860493 0.044505037 -0.374634 0.8789611 -2.6680965 -2.2090993 -1.6034726 2.6446881 1.6515248 -1.0552492 1.4392912 3.637831 1.7938037 0.6227708 -0.5668959 3.405324 -0.21172261 0.69226855 -1.2144024 0.4290647 -0.051974505 -1.2167186 1.0019978 2.1023018 2.8690162 2.8757591 -1.8322874 -1.5029894 -3.768871 0.2821212 0.56407064 0.8499584 1.0750197 4.3652716 -0.72093725 0.7465983 -4.487468 0.32453454 0.13661669 -1.1437958 1.947787 0.45011166 1.8644812 3.8468053 5.032385 0.5393611 -3.1167877 0.17164518 -0.95794463 -4.518747 3.5034137 4.1598234 0.5396931 1.4009846 5.2570276 -2.6939685 -2.5161288 1.8715048 2.7311618 -1.3220934 0.77834326 0.24668078 8.040295 -1.1959999 -3.3013563 0.45980722 2.4384007 4.3096666 4.534077 -5.8154306 -1.4633673 3.9373405 -3.0612094 2.2240279 -0.14937398 0.6234969 -4.176578 0.85541373 -1.0510908 0.27683163 4.440735 3.5714247 5.1053658 0.30694214 -4.6506653 0.585937 -2.0897892 -3.680216 2.1434355 -2.7072473 2.3964784 2.7522876 -1.8427856 2.115874 0.4860968 2.2730424 -0.33246854 0.271484 -1.0106235 -1.3753023 6.525922 3.7127101 -3.7620077 -6.474199 3.1951098 -1.0205138 -0.7814211 1.5063249 4.3672137 1.0065818 -1.350804 0.7220784 2.5789838 3.9779327 4.5552244 6.2096205 -2.0222943 -0.8829012 -3.6703131 1.6014897 1.8180648 3.098772 1.7650312 -0.57716197 -3.990001 -0.51869583 3.7936487 4.1225863 -0.14636493 -3.661536 0.806886 1.0006917 0.83114874 1.8221544 -0.93112487 0.2077135 0.2655474 -2.3760166 2.4768968 -0.29355073 -4.0099854 -1.1285574 3.6236577 -0.91595894 -0.3194059 2.3841283 -2.516862 2.7658293 -8.459867 -0.94331896 -2.937313 1.826984 -3.4189756 2.6855266 -0.8941824 0.07920015 -4.2858543 -2.174264 2.5255136 0.090937935 5.0953574 -0.7619347 -1.2505308 0.6741134 2.1154635 -0.8906152 -0.33693898 -1.9618341 2.102732 -0.65518284 -0.21027891 -1.1080484 -2.6900895 1.6803101 4.2612405 1.7158953 -0.019399911 3.6280549 -0.44957435 0.31321868 3.154868 -4.837315 -1.1173946 -0.8490758 0.41124314 -3.533312 0.7080691 -1.734479 2.3559587 1.4962573 2.5866368 -0.4457527 3.783427 -2.4788413 -3.0729313 0.44248164 4.5956554 1.650801 2.349991 2.430276 0.3497491 -1.3912284 -1.2777915 -1.9012897 -1.7821788 -0.13925025 -2.4744723 -2.66144 4.6645026 -0.628102 0.09226144 -0.6826391 2.4218125 0.21279997 6.6201997 -0.084992446 2.8745973 -1.9446728 -1.5061449 -5.4705553 -0.10383652 0.5676224 4.9188194 2.9750016	(R)-dihydrolipoate is a dihydrolipoate that is the conjugate base of (R)-dihydrolipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (R)-dihydrolipoic acid.
38988828	-2.294099 2.056767 0.20097357 -1.0545259 2.702924 -3.9945533 -3.4643273 2.2355964 -1.4733208 1.162205 2.5701396 -2.710653 1.9758308 4.540122 3.3410807 -0.88826543 1.3379318 2.2915246 -5.436636 2.5279193 -3.3089848 -1.8756931 -0.92756104 -4.2138343 0.65704286 0.049349844 -0.24631956 4.3361216 -2.4316165 -1.1807617 -1.7125112 -1.8648335 1.706144 0.6378208 1.411882 2.0631733 1.1472319 2.4978611 -0.3808006 0.14805146 -0.5921571 -2.151647 0.24604963 -2.3844304 -1.2974293 -1.0177848 4.8508477 -0.3473077 -0.3585405 3.7135499 3.8736584 0.17712367 2.9120066 1.6639756 -1.4144675 -2.3895206 -2.0653727 -3.766201 -3.021257 -0.669175 -1.7646294 -0.3181848 0.21034233 0.747177 -0.525519 1.1819906 -2.479831 0.074837655 0.27406794 1.0588094 0.04147771 1.8115299 -0.6611677 -0.33779263 -1.2770247 -0.78483987 -3.520649 3.397997 3.2639818 5.7119246 1.2580056 -0.8789646 0.9896996 0.7421026 -1.9252243 -0.5161312 3.241622 -1.0495623 3.5889273 -0.17071128 -0.27176932 -0.40213746 -0.28765818 -0.17311063 -0.37693852 0.45752802 -0.6047715 0.738828 -4.3128924 -0.7992359 -1.3425604 -1.2470753 -4.224871 -2.1472683 3.3437977 0.08521944 2.5084743 -4.045741 1.2301227 0.2532585 -0.90817237 -3.7159317 -2.469054 0.04467681 5.3624215 -3.2758803 3.6253345 -0.8437123 1.768843 4.3689985 2.9449606 -0.15458031 -4.969309 -0.75979495 4.287848 -4.942882 2.7841969 2.9300413 0.52611065 2.4051535 4.56953 -0.24667439 -4.1807184 0.85217613 4.855835 2.5848322 -0.84666586 -3.8338351 3.275699 5.3937416 -3.0368347 -0.2640375 0.9473181 3.7427979 6.160863 -3.6150572 0.43020672 1.1490997 -5.413324 2.6793482 4.848102 -0.12971514 -9.142207 -0.09220557 -1.5068107 0.6590196 4.200755 0.6021747 1.4999571 -4.326287 -1.3558023 1.6505717 -1.162564 -3.8462086 4.3475204 -3.3524551 4.2225065 2.0687385 -1.6383574 -0.37412292 -1.0925099 1.0179808 2.8758795 -2.0210645 2.1082978 -2.1115017 2.2030334 0.1152248 -2.6115792 -1.7993771 6.232678 -0.8207285 -2.651822 -1.8943801 3.963633 -2.0717509 -3.7594397 2.1422324 -0.023113161 1.2813929 5.643055 1.6942303 -1.4476557 -0.531327 -5.4825473 1.0063819 1.3123063 -0.35929853 -0.0982704 -0.8806828 -0.17635798 -6.4682717 2.5339177 0.82018447 -1.0032498 0.04839675 0.33504325 -0.62300825 3.5823662 2.754009 -2.0308175 4.7965503 0.5373564 -1.5683165 2.3549373 -0.36938184 -2.30582 2.0450447 -0.28986502 -3.1718612 0.8740519 -3.1583962 -2.417768 -0.79058236 -5.21745 -0.65580094 1.9090674 -2.3266 1.1865429 -2.1857526 0.22403729 3.6866212 1.0098944 -0.6876622 -0.9797955 -0.69521433 0.830531 0.3489482 1.3461987 0.84447634 1.8544916 -2.9508598 -2.1797264 -1.0875953 1.3267735 -2.1207252 0.4536865 0.9855149 -1.4944519 3.686255 1.5627818 3.220983 0.99473655 0.2560205 -2.8747494 -0.7068422 1.9401045 -7.1484942 1.4445463 -2.8918543 0.2546245 -1.7331575 -3.3659067 0.91440123 -3.3307774 -0.18485415 0.61344546 0.55723965 1.7236297 2.466281 0.95956874 -0.08796573 -0.008814067 5.588516 5.987023 -2.1033678 3.5888238 1.8466892 -0.20446688 -1.7040513 -2.63415 -5.257067 -5.2318845 2.586538 3.65581 -4.115559 1.8632734 0.015564203 4.513147 -0.40738234 1.7052766 1.4746153 3.974745 -1.7440063 1.2667763 -1.6364925 0.7361652 -0.8575197 2.201232 2.157594	4-hydroxytryptamine(1+) is an organic cation resulting from the protonation of the primary amino group of 4-hydroxytryptamine. The major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-hydroxytryptamine.
4396761	-1.8686203 1.0488902 -0.37763798 -0.56049913 -0.6317295 -2.97331 -2.5892844 2.0746229 -0.79567045 1.5740423 0.48229703 -2.258381 2.4990313 2.3362646 1.0564389 -0.34623384 2.511438 1.3712385 -6.153383 1.8979553 -3.050024 -1.2702713 -0.19411694 -4.035372 -2.580007 0.46973896 -0.6723484 3.8401244 -3.1628213 -2.0929224 -0.32257885 0.27471593 3.3414946 3.446018 0.63400877 2.052267 2.522319 1.2139217 0.87871325 1.8724818 -1.8133917 -0.41576898 -0.41875076 -1.4242864 -3.0633688 -0.2890512 3.3394434 -0.7157953 -0.7817181 1.1040368 1.8019773 0.5974279 2.464963 1.1286145 1.1334836 1.602888 0.15226424 -1.5373231 -1.8717524 -2.3452396 -0.40774018 -3.15281 2.5121155 3.0435834 -1.4378304 -0.11114177 0.4959306 0.72091985 0.60158205 1.1652706 -0.14689119 3.3603477 -3.6025505 -0.384921 -1.2859843 0.8819676 -2.5169713 -0.14002308 2.5730555 3.1213555 0.6719059 0.5061216 1.3826667 2.3421865 0.32720286 -0.87418616 3.395374 1.5067828 2.5040534 0.12911853 -2.7654989 -1.6213974 -0.16748421 0.8862154 -0.36009878 1.0579393 0.49898955 1.2886978 -1.9875125 -0.24620935 0.46636343 0.7292971 -1.0928683 -1.6589941 0.6341265 -1.5904943 0.5229856 0.84607047 0.8203912 3.3117628 -0.42354387 -3.4117951 -2.6063936 -1.7543623 1.4360938 -1.2384971 2.5079923 1.3638685 2.4948227 2.4758093 0.60796136 -0.7665464 -3.0943787 -0.72321117 1.0382382 -2.1441195 3.987008 3.3573196 1.4598606 2.9740403 2.9399784 -0.48161656 -3.9861515 1.154183 4.4635515 2.051303 -0.3965636 -1.1717741 5.487048 2.6269975 -1.8236287 -0.7424829 1.6088458 3.569593 4.8502073 -6.9480596 -1.2378093 2.1228275 -5.2388573 1.8636748 2.1633828 -0.7781947 -5.8509784 0.38666466 -0.9278461 1.0074452 3.446327 1.2181523 2.4099004 -2.1240854 -0.59934 1.6740603 -2.8166373 -2.407799 0.05232104 -4.064219 5.5006933 2.8273706 -0.6503767 -1.7022184 -1.2333813 0.6010036 3.5840871 -1.1872948 2.1414266 -2.807499 3.5563986 2.5251863 -1.923326 -0.9415796 3.4286633 -3.0447376 -1.5799243 -1.1995698 4.6801887 -1.1297598 -3.060567 2.0188982 0.33694482 0.35156265 7.0532284 1.8336473 0.65280044 -1.8148153 -0.8763766 1.3003162 0.6377123 -2.1658049 0.09706465 -1.922719 -0.011235058 -4.029246 2.5957866 0.6396133 -2.7425823 1.3607897 0.9396565 0.18794353 3.6630158 2.8870106 2.417306 3.820558 1.6325742 1.8876816 3.719901 2.1004202 -2.3465886 3.0694418 1.5934509 0.53966135 1.855986 -4.0995054 -3.3385434 -0.31048596 -5.455429 -1.7409048 0.42943642 -1.05164 0.7242845 -1.616438 -0.620335 4.203706 -0.52451515 -1.1192033 0.8762089 2.1256335 1.246816 0.82224107 0.8360779 -0.002557218 1.8999317 -0.72810364 -2.0410113 -0.16341963 1.3835632 -1.6033516 1.4951307 0.44907287 -2.0954416 0.65022606 3.1040025 3.6033094 1.3353994 1.8164607 -3.7042322 1.3624483 2.1961746 -4.857433 0.750098 -1.0356184 -1.0249314 -0.74240285 -2.1300938 -0.33412838 -1.5787184 -1.0438977 1.5632128 0.61645854 1.8306137 0.35273015 -0.589623 0.8209622 1.1668932 4.020804 5.0660825 -3.7607024 -0.11873442 0.9133112 -2.5534525 -1.1309744 -2.376746 -2.278901 -3.6691499 1.2368449 2.938987 -3.4782941 0.37968597 -0.7213286 1.6488048 -0.7845702 5.0486293 -0.30077603 2.952221 -2.467358 -0.97524285 -2.8855498 0.24188627 2.374962 2.737688 0.6791331	Alpha-methylhistidine is a non-proteinogenic alpha-amino acid that is histidine in which the methyl group is located at the Calpha-position. It has a role as a human urinary metabolite. It derives from a histidine.
24290	-0.11683495 0.58596665 -1.1832039 0.5679985 -1.8012333 1.4478817 0.5817782 -0.50230354 -0.49640962 -0.69598913 1.2899287 0.15824777 0.8032526 -0.87584114 0.723298 -0.18568295 -0.18110988 -0.8571634 -1.660139 1.5723252 -1.446258 -0.28992736 -0.11199302 -0.20061743 -1.4341006 0.1913987 -1.0968113 0.6352874 1.2617388 -1.6689405 -1.4116801 -0.49040028 1.4460019 1.4692719 0.82855153 0.112654105 0.8095014 -0.5404925 1.9433194 -0.43289727 -1.0030843 -0.9211839 0.92539704 -1.0307186 -0.58261037 -0.22585605 1.3036615 -1.6322364 -1.0118432 -0.40985566 0.7843098 0.09365161 0.680259 0.40447223 1.319011 1.8774815 -1.123727 -0.9908767 -0.4483748 0.31902105 0.07074132 0.5648298 0.16579565 1.2720506 -1.1831253 1.2785279 0.6945213 0.23088802 -0.105744936 0.006490946 -0.2142871 2.0207832 -0.21778178 -0.80391115 -0.522272 0.70237416 0.15872614 0.9983479 0.2703791 0.91905236 -0.052001595 -0.21606414 0.6733657 0.66068184 0.14092758 -0.9637086 -0.19662018 -0.677171 1.4703667 -0.20707873 0.3447802 -1.2168267 0.32031333 0.13601413 -0.23193175 0.98341537 0.29703724 -0.43457085 -1.0050648 -0.021647822 1.4155258 -0.22233725 -0.4167348 -0.5676614 0.5424962 -0.18871176 0.7016601 0.4358962 -0.59045184 0.9450135 0.14414553 0.005354166 -0.13716193 -0.3199087 -1.2550256 0.8941641 0.0074332505 -0.027482241 -0.08896992 -0.008909404 -0.9595579 -1.0909691 -0.44652995 0.26609823 -0.8765092 -0.28968 -0.29712504 0.42649895 0.41036564 -0.0738325 1.0308492 -1.6895307 -1.6604639 1.1754065 0.7505208 0.16278556 0.8163221 -0.6534896 0.97118855 -0.4426216 0.89937025 1.5330658 0.11535926 -0.014350884 1.0155505 -1.0584785 -1.5631795 1.2484572 0.34626037 -0.34354076 0.25185472 -0.3773166 -0.0030930191 0.1575056 -0.065463245 0.7429061 1.2071459 0.027234316 -1.7851188 -0.66378754 0.45305374 -0.36023375 -0.65098095 1.3410136 -0.37544388 -1.9485044 2.3813858 0.9878588 -0.9899941 0.8289856 -0.9780098 -0.4512134 0.15228818 0.083946526 0.97353655 -0.8531462 0.15900327 -1.1970681 0.043228716 -0.25050795 0.2550242 0.42652464 -0.32807043 -0.3401073 -0.30257046 1.2797441 -1.7660041 1.2084458 -0.2779708 -0.108928084 1.1502929 1.4119503 0.38254794 -0.4225621 0.52746975 0.033189707 1.3286414 -0.70957756 0.5326855 -0.038354263 0.8642044 -0.76691896 1.6222489 0.2804427 0.362663 -0.32751924 -0.82343686 -0.8035407 -0.74334115 0.08096659 -0.6109454 1.1299417 1.3639826 -0.17826982 2.150124 -0.07021031 -1.0482087 1.043972 0.04860398 2.2668154 2.1607687 -1.9118047 0.29256976 -0.34749532 -0.64428115 0.23551399 -0.24435264 -2.0689955 0.839898 0.25908375 1.6357498 1.2595466 0.85087514 0.66558367 0.443816 -0.14126317 -0.17473136 1.1195368 -0.064365864 1.2045894 -0.057535492 -2.2553723 -0.42039126 1.3597605 -1.9458158 -0.6270603 1.3037176 -0.36963838 -2.2765284 -1.3079125 -0.24286194 -0.13735464 2.1133988 0.37210214 0.05192665 0.3310553 0.07760915 0.41372976 -0.103818804 -0.6695703 -0.58871627 1.112006 -0.5858767 0.5150913 -0.461631 -1.1969855 0.03956098 -0.7320734 1.1185793 0.058023427 -1.0893623 -0.2383568 0.17113584 0.80601 1.1336393 -2.045236 0.4210189 1.0561607 -0.1881116 -1.1450888 -0.49777067 -0.81902975 -0.8384012 0.8645996 1.0129752 -0.24478102 -0.89778686 0.505766 -0.3910804 0.098460406 0.24187939 0.10008299 -0.46929327 -1.082677 1.8101989 1.1987082 0.5034822 1.0765254 -0.39814582 -0.5953826	Palladium(II) chloride is a palladium coordination entity consisting of palladium(II) bound to two chlorine atoms. It has a role as a catalyst.
19082473	1.7398806 2.5273871 1.5117807 -8.3335085 1.9552244 -4.380437 -1.6698899 6.0189943 -5.6146526 3.333367 4.350998 -10.785678 -0.17857893 -2.6848443 -2.3290668 -4.0941234 -3.4582543 4.797907 -8.454117 -1.224286 -6.731944 -3.4119368 -0.8212316 -14.68661 -2.482157 8.645142 0.36771274 9.654239 -6.1355085 -4.5775666 2.1535351 -5.030314 -1.6036847 5.905187 7.952944 6.088744 -7.06503 14.935685 -4.3359833 7.310086 -2.2123005 -10.95196 -0.7353944 -1.9317157 -11.103802 -0.9469665 -2.7749078 3.8317761 0.4174013 8.051489 6.572763 3.599182 5.813954 5.4072776 4.2513804 -8.602804 2.3082817 -1.6202605 1.1060816 -3.9683254 -3.4237478 -12.150641 1.7745625 13.751222 6.974736 0.23125 -0.9377759 -0.46858543 1.9594755 -3.1453762 -1.2429247 -1.8705211 -4.7851515 6.4439397 -2.4835854 -0.26901534 -0.27476645 7.107988 1.3272021 1.5664439 -7.3617854 -0.8086528 -0.02670221 7.068083 2.6230223 -0.50778717 4.341286 2.6496925 13.873205 -6.442353 1.8813325 7.0090938 6.077055 -2.4861224 0.89703953 -0.97542953 0.22565217 0.9102767 4.849929 9.791145 5.616439 5.607908 -5.1668906 0.093667 -8.950115 6.069707 1.7383019 3.4654052 4.285934 9.582472 -5.283412 6.4430094 -8.489391 -1.9416113 1.591796 -2.2584581 -0.8773806 4.167707 5.6911273 11.630315 12.14038 5.96351 -8.467728 0.7574752 2.5906825 -15.215602 7.1966224 11.139522 1.2547052 5.0699983 13.462534 -9.064155 -4.291863 3.898357 5.9666414 -3.190515 5.468782 3.9205139 14.572903 -1.7878782 -9.284793 1.7923362 0.39047548 5.3007417 11.263822 -16.108532 -6.6383758 11.618833 -9.027306 1.4092 3.7257392 -1.4335275 -6.844922 4.3003387 -6.1319714 3.5403206 5.469269 10.966858 15.051368 0.095660076 -8.895269 2.0537977 -6.4184785 -8.672361 7.5056276 2.491941 5.828483 10.159317 -3.854151 7.3500133 3.5226226 9.467804 -2.12738 0.74558365 -3.4087617 -2.449672 13.339127 5.8287387 -15.346832 -15.695882 1.3115137 1.4575951 -4.2962713 1.4907217 7.5498004 5.300738 -1.579639 1.4915552 5.7863107 10.972221 2.7334993 13.532603 -4.485567 -0.5928334 -0.7422576 1.5310023 0.064945675 8.021267 6.3041887 2.2929776 -7.227437 -0.87123066 4.0301127 4.8148446 1.9313312 -9.633833 1.2398477 -0.03698328 -0.12891376 0.10824904 -4.0794897 -1.9397128 4.3936234 -10.378599 -0.9564858 -1.6246662 -8.068857 -0.34869075 8.856285 -4.534602 -4.184684 4.8774753 -5.2952557 4.4061327 -19.669874 1.9466532 -5.233618 0.6123327 -7.5069814 9.122295 -0.45767933 2.268975 -6.886909 -4.152458 0.9341604 -0.27098244 11.464522 1.0814825 -3.779505 2.1389878 -2.5796032 -3.6472065 4.1378784 -2.7751546 4.2045684 5.2035832 2.7793984 -3.2331347 -4.730296 7.3354154 6.279927 -1.7459646 -1.1711447 3.0797136 1.2916772 -3.749192 5.4265847 -8.325903 -8.1078205 -3.5636878 0.71864307 -5.79439 -0.7802263 -3.5396 6.3941283 0.20289445 1.4592993 -7.561571 7.843441 -2.8708222 -5.977319 -5.498334 0.26627526 2.4766543 1.4511803 11.726627 -3.4383714 -4.177909 7.721454 -5.6759157 -6.845043 -1.6811434 -3.9398417 -3.1149228 9.826869 3.57243 0.6190041 0.50568366 7.094285 6.914712 8.317812 3.340977 5.903767 -0.6663965 2.7674975 -9.004635 6.139652 -0.819564 4.303231 5.955106	22-methyltricosan-1-ol is a very long-chain primary fatty alcohol that is tricosan-1-ol substituted by a methyl group at position 22. It derives from a tricosan-1-ol. It derives from a hydride of a tricosane.
4412951	-1.2414224 4.8496313 -3.3294623 -2.9484265 -1.6741617 -3.4732938 -5.506504 3.4360807 -2.720384 2.4537356 5.317449 -5.263949 2.266851 8.713138 3.3319952 -2.0346696 5.471373 2.5284433 -8.032653 2.121565 -3.1763773 -2.762889 -0.05779566 -5.4222007 0.86165977 -2.5416539 -0.69141775 7.6570406 -2.7656403 -3.6346464 -1.881957 -0.33536628 1.9161345 1.9508035 1.6813364 4.0893555 0.7009492 1.9115356 -0.096524715 -0.76079094 0.11828378 -0.90071684 1.8955836 -5.768136 -0.6824456 -3.47193 6.46037 -3.7169244 -0.8552573 2.9324756 6.2972393 -0.07145131 3.4223628 5.5291142 -2.974432 1.0666943 -4.9559846 -4.4144297 -3.116292 -0.11701295 -2.3879375 0.61125267 -3.1953552 2.4260375 -1.9046643 1.8740809 0.3472389 1.9275371 -1.3504825 5.53451 2.4740484 0.8603171 -0.42808533 -0.11678998 -0.95301086 -2.917616 -6.2977343 8.34776 8.916292 9.364973 0.03122702 -3.2136295 1.289259 1.5226625 -1.5489628 0.008225344 0.21144289 -3.9989638 7.727155 -3.0342898 -1.2986441 -3.3797915 -0.66790456 0.88008165 0.51116884 1.1242954 0.993236 -0.8252586 -4.844093 0.70629925 -2.2570317 -4.6339593 -7.4638753 -2.614724 4.6602936 0.78585076 0.31973338 -3.7185693 1.8449563 -0.57050353 -2.458327 -4.698556 -4.352992 -1.5750384 3.7981129 -2.518784 1.4383202 -1.5209731 2.7350469 6.395706 3.0195174 -0.6513322 -4.8117433 -1.4942354 7.9847817 -5.1168466 3.805965 3.023972 -0.7619675 1.1217015 4.7859383 -1.2412201 -7.873837 0.40729713 8.187124 3.4873405 -1.6109935 -4.2474885 2.3401196 7.4549036 -3.961585 -1.1114726 -2.1868834 4.5619426 7.7937746 -5.424093 -2.9241805 0.6228304 -7.66385 1.6561828 8.181688 -4.492593 -14.155311 3.9259782 -0.15955119 -0.7473467 3.5016062 2.2478747 -0.27606907 -7.0677824 -0.84038836 1.9109554 -3.605625 -2.0975466 5.573395 -2.5103502 7.8322315 3.9289649 -1.4675652 -3.7161849 -1.351232 -0.76114476 4.0537744 -3.1753905 1.3673893 -2.7938845 5.2838564 -0.96534103 -3.112878 2.995353 6.566254 -1.4342548 -4.9496837 -3.3821516 4.2890086 -1.620993 -8.366519 4.287928 -1.0982474 -0.69780725 4.5489435 0.7769332 0.54052466 -1.5458304 -6.699189 -1.7632385 4.496909 -1.8728431 -0.04615569 0.32921442 0.5049677 -10.193595 2.7760968 2.7122655 0.4551419 1.0609275 -0.0749847 -5.162513 5.6141815 0.3845005 -0.81471443 9.847576 1.9438156 1.2670201 4.3310475 -0.52660406 -0.70527726 1.980992 1.2028159 -3.0747507 1.4721516 -5.000503 -3.9545481 0.030007094 -8.08713 0.9227823 6.0656543 -3.489824 2.079803 -5.00178 3.0294058 6.515918 4.5735765 -3.4392385 -1.5077784 -0.54574925 -1.3348851 -0.8103329 2.1090918 -2.8942237 -0.98335516 -7.53833 -4.3038764 -1.2394625 0.09082354 -3.4961662 4.2496743 -1.2228607 -2.9604232 2.0603275 2.3608375 5.7127576 3.8763394 -2.3747725 -1.1431279 -1.9763387 4.593265 -5.519629 0.9586612 -6.53847 0.053260006 -5.37526 -6.8662534 1.5479344 -5.511416 -0.39952224 2.1498113 1.9282266 0.88335955 3.671238 1.247754 -1.0242302 1.056194 9.6950445 8.040054 -1.8642557 4.621747 5.530818 1.6477673 -3.200378 -10.59908 -7.494013 -6.8859205 7.0244102 4.6514487 -4.9442987 2.0859857 -1.5500338 7.0361557 1.6356589 0.37850863 2.17432 7.137541 -0.7555786 2.4551344 -3.4118845 4.0068083 0.70026493 0.85037553 6.5600834	2-allyl-1-hydroxy-9,10-anthraquinone is a monohydroxyanthraquinone that is 9,10-anthraquinone in which the hydrogens at positions 1 and 2 are replaced by a hydroxy and an allyl group, respectively. It has a role as an EC 1.4.1.3 {glutamate dehydrogenase [NAD(P)(+)]} inhibitor.
18343	-1.5868981 4.7693787 -2.2709856 0.51174086 0.73056567 -8.194832 -1.3430046 2.2818942 6.2427363 -0.04109334 0.6861607 -4.71847 -3.7434893 9.917149 0.09442298 -0.71745694 4.2086163 -2.021181 -13.857576 6.101471 -4.8762364 -7.205834 -4.5828824 -2.5034437 -3.8957887 -0.6686652 -0.22899082 3.1922836 0.96664006 -4.2386603 0.6012106 0.02220735 2.917664 4.3102436 7.09414 1.4358389 1.81978 3.3568113 -1.3359104 -1.5007944 -2.3143463 1.554417 -0.029749816 -2.3965375 -3.3025615 -0.90068144 0.5555465 1.1394681 1.7862047 4.378815 4.533079 -0.6487963 3.1007025 1.883379 3.0723503 -1.210973 -1.5605077 -1.842477 -2.9698303 -0.5721471 0.6093816 -0.29980755 1.8513447 1.6014729 -3.5574725 1.3342863 1.3476516 4.396466 0.5953396 -1.4731448 0.9008539 1.3581533 -4.011914 0.8834499 -1.6416671 -2.9243457 -4.8184996 5.700359 4.102058 3.3932428 -2.8921897 -5.1310854 0.65001297 3.025258 0.14834878 -2.135806 4.5030794 1.6751846 4.6348305 -3.934269 -3.1941504 -1.7527311 0.82096225 0.9256451 -1.888494 0.5158427 2.4057152 0.24667549 -0.8730682 -0.46441737 1.1341 -1.72747 -6.8227615 -0.50239044 5.8098116 1.4194587 1.7114807 0.5392108 -1.3552752 3.54703 -3.966976 0.13414961 0.8878839 -1.4302988 5.714294 -4.6202803 0.09732367 1.2979753 4.598441 4.656384 5.4587717 -1.1871388 -7.56436 -2.7086878 3.8379207 -6.5970387 9.581793 3.28507 -2.6986837 4.91881 3.276592 0.606986 -8.594613 7.1072817 12.882438 2.4193542 4.0188956 -0.8903973 6.2816305 8.618841 -0.14050287 -1.6754022 2.2025254 3.516834 9.886411 -1.9705135 -3.6564891 7.7476745 -6.293836 -0.26975632 4.8826303 0.43163615 -9.685079 1.4225986 -1.4782304 -0.042539045 9.334972 2.9683783 4.9843607 -4.7301702 -4.9788685 0.16590656 -7.280243 -1.4512918 1.8678889 -4.9224534 12.980247 2.95239 -4.5494585 -2.0875287 2.1629803 1.5816834 5.899208 -2.4423246 1.8605151 -1.9885634 4.796446 2.7327626 0.8175256 3.398269 -1.281815 0.21690722 -2.9780426 -1.184418 3.6092134 -4.294917 -2.1837282 -0.65705776 1.3546518 -1.9225097 6.394265 1.1316617 0.4883837 -0.366142 -1.4471469 2.1947796 0.8511681 -1.9806556 -1.509217 1.045504 1.2899772 -2.9146724 2.0570433 4.868714 1.694118 2.630297 0.29386044 -2.9910152 2.6537004 2.7509425 2.304472 2.0248783 -1.3334504 2.6180475 1.462011 3.337649 0.24793187 2.396882 -2.5039222 -3.3815057 -0.6723288 -5.893472 -2.9742997 0.46454507 -3.9379363 -4.947945 -2.3435776 -2.4789107 2.510187 -2.71147 0.44404548 3.1376483 1.3464372 1.3173003 -3.433563 -0.5008116 3.3692956 1.8110536 -1.9411459 -1.9773277 0.21236674 -5.1390247 -5.588116 1.0614127 3.1817288 -0.13576019 3.7768736 -0.7780226 -2.439062 -1.817481 4.3902283 3.9440632 0.3818595 2.5472975 -0.6568017 3.4347665 1.3362585 -7.536043 -1.0748067 0.25380844 -3.6463683 -1.3567194 -2.5083098 2.3944073 -3.0061777 -1.3503184 1.9628799 0.4510532 1.8141849 -0.06753714 2.9824283 -0.04781121 1.0450497 1.4159884 7.0905423 3.0185533 1.5278319 -1.5959427 0.6311451 0.6594515 -2.7701936 -2.510278 -1.5547104 1.9092673 3.274404 -4.0925665 -3.6392999 -2.9783242 4.8000655 1.2773728 -0.1369689 -2.5526865 10.084095 -2.8274293 0.24128385 -6.4472446 -0.66695285 -0.79103285 1.2480483 2.4964664	Doxifluridine is a pyrimidine 5'-deoxyribonucleoside that is 5-fluorouridine in which the hydroxy group at the 5' position is replaced by a hydrogen. It is an oral prodrug of the antineoplastic agent 5-fluorouracil. Designed to circumvent the rapid degradation of 5-fluorouracil by dihydropyrimidine dehydrogenase in the gut wall, it is converted into 5-fluorouracil in the presence of pyrimidine nucleoside phosphorylase. It has a role as an antimetabolite, an antineoplastic agent and a prodrug. It is an organofluorine compound and a pyrimidine 5'-deoxyribonucleoside.
70678609	4.7261643 17.531805 7.6608505 -15.158543 5.844182 -29.69785 -1.8802466 12.2901745 0.17076284 9.322239 10.844707 -23.057373 -7.57231 1.2584201 0.00391151 -9.390758 -0.66500735 3.0571387 -39.113827 9.12044 -19.999617 -22.034163 -9.162117 -30.15827 -15.318878 19.39939 4.276476 19.727198 -10.118186 -15.176913 3.8144412 -10.420068 0.35474297 19.892042 28.975153 11.713471 -13.605349 35.211906 -4.9508686 15.595261 -16.646069 -16.417 -4.636776 -4.612162 -23.426302 0.68360496 -5.3963227 12.536812 -3.2288952 30.292597 22.409496 5.6722817 19.80429 11.198595 25.177265 -14.446828 1.7316144 6.1742287 -3.6587331 -8.3312845 0.5578539 -29.383501 6.640057 29.66872 6.9596386 1.4863154 2.6289997 0.6749261 3.2752037 -10.562285 -0.5183952 0.92113674 -17.661425 16.36819 -3.9958477 -2.9430552 -16.321995 19.92593 1.8215225 5.101667 -21.518255 -12.019262 -2.8956692 15.245994 7.9718003 -3.625889 18.587606 10.178754 31.026278 -12.987786 4.5899596 9.933035 9.470487 -1.3280187 0.71534276 -3.6043606 11.502598 2.287839 10.788768 13.623624 20.252712 11.777612 -22.043013 -3.2030175 -7.67431 10.774208 1.8914701 7.9719477 9.031116 21.98182 -17.967384 14.145353 -11.374841 -3.82727 17.530197 -10.645188 -7.0435314 11.69564 22.61243 25.369202 31.98921 10.798019 -29.211058 -3.8466237 11.79287 -43.828083 27.638811 30.10168 -8.616624 19.144583 23.474201 -8.354351 -18.039412 21.430815 33.34089 -2.2040217 14.836565 1.0696806 39.225918 7.8009043 -19.690054 1.5879937 5.0919228 13.19829 41.89142 -34.716354 -15.443167 35.062267 -26.959726 4.9284735 16.661093 3.9831278 -22.209686 8.609119 -10.351814 12.73847 29.184464 29.462402 43.7671 -5.001898 -32.834362 6.1904325 -20.014492 -15.318343 20.027279 -0.13145147 37.67057 21.7356 -18.657835 13.551066 14.958803 30.19928 4.0059757 -2.2546203 -7.632874 -1.2750798 38.393 22.038471 -26.682194 -29.127577 -7.12257 4.607215 -18.33199 3.4719841 15.558659 5.068439 2.0776403 -6.688634 14.756864 17.277922 10.627549 31.01619 -4.260053 2.5200455 -1.5042527 9.759983 2.531104 14.579785 8.967 3.232733 -12.920046 -3.6314735 12.724966 18.040182 10.033842 -14.687473 -1.0134721 2.8412683 3.03785 10.754011 -4.025263 -4.564687 2.6471014 -18.652325 -6.302657 6.319125 -17.405941 -0.5726377 23.289892 -13.870012 -9.632534 7.376624 -8.833646 16.732327 -37.838135 -6.932736 -18.488335 1.8904918 -9.221724 19.02677 0.23074424 6.803579 -9.850138 -5.696046 0.18197402 -0.19872493 32.3623 0.31904423 -18.368351 -1.5450791 -4.370368 -8.424312 6.0098414 -7.325363 18.345695 9.395895 4.3153186 -12.006984 -9.086917 12.257317 14.255126 0.99961436 -7.026144 11.963151 8.399722 2.7409954 10.2448635 -28.601326 -18.360825 -2.4611306 -2.5046005 -15.1039295 1.754468 -9.384197 14.558949 -3.4884346 8.071439 -8.875045 23.848526 -8.952522 -8.766726 -5.943436 1.899917 2.203388 17.678173 34.205135 -9.837852 -17.308636 20.349548 -2.2004728 -5.93772 -7.777047 -6.7403407 -4.417951 27.848364 -0.17305228 -2.0430806 -5.7499886 21.252905 12.912347 19.526484 -0.06941065 27.5879 -3.826584 9.552426 -27.513676 7.0178976 -3.568202 17.00134 13.779421	Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0).
70678620	-2.6324158 5.695983 0.7225942 -4.1634755 -4.3847804 -10.347087 -0.18432912 0.13741091 1.9136721 3.4032557 4.092211 -3.106632 -2.7979226 -1.2146254 1.0042601 0.10534358 3.1862173 -4.114873 -12.390557 6.2282963 -4.3792562 -13.276154 -6.784655 -4.328618 -2.9567387 2.3415427 5.5962896 5.255136 -0.5589023 -7.250738 2.30667 -5.4545174 0.24086684 7.224383 6.8030953 4.978431 -2.4771264 6.1975436 -0.5920571 3.318768 -5.9785256 4.809531 2.0923986 -1.4418684 -3.7436817 0.41099316 -0.32146716 4.544029 -4.580481 9.817248 6.783368 -0.9081663 4.429035 3.5639598 6.505499 2.5759916 1.3950855 9.03254 -0.76460856 -2.6883402 5.411276 -4.7365756 4.0220013 7.1643944 -5.8992457 0.083753705 6.959179 1.7357631 -0.0015034955 -1.6750358 1.4513141 4.033167 -10.135986 0.5223777 -0.7509023 -1.6095868 -7.1913514 3.8274922 2.821615 3.880164 -8.431505 -5.756567 -2.7538984 4.701602 5.875761 -6.501858 3.2155724 1.4544824 7.5000434 0.034442313 -0.34175628 -0.74856126 -0.28548035 6.0564437 -1.6121134 4.7432814 4.590609 -0.3020024 -3.6805134 -2.2278557 7.1067405 -2.329118 -8.154076 -3.998195 4.450321 -1.0722537 -6.215043 1.3683872 -1.0037961 6.524255 -5.0319004 -0.96069056 -2.1273148 -0.1679416 8.941859 -5.1824007 -1.8742547 5.533889 3.8676312 5.4713497 0.8635129 2.1345074 -5.0075226 -1.4643607 5.141462 -7.4621205 8.563738 9.110876 -6.3063 6.168864 1.6520144 6.083395 -12.817477 9.275119 11.953987 -1.8548107 -0.5515241 -0.6901059 16.453325 6.6363816 -2.235021 -2.8104973 -0.88026303 5.5043035 9.45126 -11.714966 -4.385609 8.397671 -4.9462557 -0.3535121 -0.6657734 3.377227 -8.643338 4.625324 3.6704764 0.84484917 11.128869 6.3242664 9.784758 -4.5078106 -10.862086 -1.6656629 -5.7679505 -2.648633 1.5647652 -2.7756195 13.385315 4.674175 -8.536451 0.3007404 2.1492288 6.416369 5.808866 -1.1046009 -3.0422873 0.04226473 13.10749 12.240805 -4.858178 -4.4410377 -3.0354505 -2.2958767 -8.587058 5.18513 2.2532299 1.4817338 -1.7771206 -0.23252398 3.4246445 1.4304986 5.9339952 5.0104165 3.776425 -1.1670263 2.068912 4.0102463 6.6330204 2.3922567 2.859064 0.18650016 -1.4678407 1.2884854 3.2775211 7.08012 1.5955255 -1.1941634 3.49661 -0.32613033 2.2955337 3.7191298 4.6321564 -0.75401676 -1.7351507 -1.2138308 2.224732 4.45548 -3.9216435 -1.5844523 4.19376 0.73213667 1.3199867 3.366416 -3.7538912 6.571515 -7.25373 -1.5695423 -3.5054655 6.66077 -2.990653 5.9452624 -0.42828977 2.1142156 -2.8461194 -1.1979489 2.713329 -0.49973282 2.430154 0.36815673 -7.7226863 -6.694542 1.4742248 2.656545 -1.3268929 -2.2313678 4.582178 -2.1143327 -1.5864344 -1.6030772 -3.9414444 0.09614073 6.717906 1.9129096 -1.850271 5.712065 -0.52465653 1.6757941 3.3515623 -3.750858 -0.5350821 1.6757977 -1.9142869 -5.4522905 -0.17864634 -0.628797 0.09425877 -0.24662884 4.8355207 2.837197 8.00034 -4.843001 1.5199013 0.29957345 -1.7377787 3.2625005 7.4810057 5.5431805 -2.9955637 -2.208491 1.6340878 3.2013304 -4.009092 2.2275743 3.4686058 1.8844883 6.430599 -4.524472 -4.2793612 1.8127292 7.3246617 1.1777416 8.493903 -8.150578 11.841712 -4.5340166 -2.3873494 -13.448697 -1.5121249 -1.4095099 6.848713 4.6709304	9-deoxy-9-acetamido-N-acetyl-alpha-neuraminic acid is an N-acetylneuraminic acid that is N-acetyl-alpha-neuraminic acid in which the 9-hydroxy group has been replaced by an acetamido group. It has a role as an epitope. It derives from a N-acetylneuraminic acid.
24786700	4.171426 8.429276 1.3787737 -7.404793 -0.9657414 -6.5196605 -10.207975 3.719384 -9.256057 8.501348 8.773455 -7.415863 6.354683 0.085498616 -0.2726974 -4.9649987 1.435144 10.855593 -17.204752 1.1625044 -2.0745237 -0.770805 -1.8844495 -16.432241 -6.7277665 10.802795 0.97157717 16.811317 -8.996101 -8.357871 0.9328204 -6.704132 -3.6167293 8.776173 15.468072 7.2113338 -5.09214 16.507881 -3.7214398 5.4662194 -0.1833978 -14.292655 -0.12373611 -1.2804985 -14.114599 -0.13449687 -3.0788999 3.4419565 -5.2468977 5.153885 11.250108 5.571178 9.8701935 7.276964 2.654388 -10.098367 0.21508768 1.3388824 2.9217823 -7.3830767 -3.0505383 -14.999171 -1.3533208 19.03945 8.5430565 1.1839234 0.8640385 -3.2137089 5.6203213 -7.6617584 3.6887724 1.2690971 -5.2835603 6.254977 -4.3357167 4.596174 -3.4949744 9.582944 3.9222298 4.6334305 -7.194794 1.4426161 3.2663357 15.360649 -0.518482 -2.871792 3.6537259 1.4360509 17.2234 -9.309214 3.5449305 3.1961896 8.96229 -4.177884 -1.0656394 -0.55693376 -0.71757483 -0.48689738 4.227706 9.94896 8.656261 6.4319444 -6.1906576 -2.4003859 -10.96371 8.370252 0.32237223 3.074482 5.326062 11.919389 -7.229685 4.254343 -13.734732 -6.305817 0.8003209 1.8427186 -9.109699 7.5363855 8.788081 14.212675 17.025154 2.5151062 -2.3284016 2.28608 8.486075 -22.813711 10.394815 17.367584 -2.2155519 9.854927 13.734848 -12.661779 -2.4372349 0.3121875 8.424901 -8.458256 5.0621543 2.2571015 14.819995 -1.4300909 -6.2966666 3.5379739 7.52671 5.8060336 11.653742 -20.057278 -7.968376 13.373956 -12.248583 -1.4291347 -0.37096477 -4.255625 -8.999815 5.0089235 -3.3735456 4.00168 0.32453662 14.90511 17.20427 0.8432494 -10.467671 7.572215 -2.4477775 -8.535798 9.324479 2.760816 3.9132454 11.837925 -2.1368732 8.293584 0.51483285 12.203182 -2.3148556 -1.3805269 -2.3570564 -0.31882253 18.442585 2.3725963 -15.241304 -14.252402 -0.35862195 4.047587 -5.888325 -0.5324575 9.9261265 7.463913 -5.115293 -2.145193 8.387816 12.325108 5.596749 16.924473 -4.319363 -4.326365 2.284063 5.4726067 4.8314967 8.033695 10.578625 1.4341333 -3.1377573 2.78315 4.5020084 -1.2205844 6.2370777 -9.54579 -0.13685876 -4.502164 3.8277946 -4.1679807 -4.3584247 2.9082708 8.401218 -13.198557 3.3904762 -2.4706736 -4.515952 -2.5262804 12.1729145 -4.5970445 -3.4977245 8.33724 -4.1449976 4.3616185 -24.087076 4.9520206 -9.758646 -1.3565574 -7.864207 12.955327 2.0312884 4.313202 -3.1326652 -4.5730233 4.257919 -1.7993616 13.214766 -1.3446603 -9.658409 -5.701887 -2.7588706 -5.079952 5.3338003 -5.293463 1.8793013 7.535839 -0.84005946 -4.3271937 -7.439658 13.71181 8.686773 -0.4661009 0.5558584 6.373277 4.59124 -6.058417 11.203973 -8.508144 -10.480031 -5.6029143 3.9899974 -5.180004 -3.1745396 -7.794048 6.3921022 0.05103895 7.0420337 -7.1305747 10.706377 -5.375113 -7.657552 -5.6066785 -2.159437 5.64788 2.330437 17.292696 -3.2041101 1.3548675 9.470753 -8.366235 -8.679447 1.2275364 -6.4441237 -0.5270892 11.73002 9.613714 -1.6912656 -3.1879568 9.656175 11.238021 8.716494 6.0234733 8.629686 -2.0987263 5.0139847 -5.4568644 6.063695 2.229133 4.49005 4.078386	(-)-duryne is an enyne that is (4E,15Z,26E)-triaconta-4,15,26-triene-1,29-diyne substituted by hydroxy groups at positions 3 and 28 (the 3R,28R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an animal metabolite, a marine metabolite and an antineoplastic agent. It is a secondary alcohol, a terminal acetylenic compound, a diol and an enyne.
70679015	3.0232048 2.6448908 0.19716197 -2.213011 -3.8949008 -3.5895112 -2.6030545 -0.39792186 3.317365 4.1899676 2.572297 -2.029775 -2.0974412 6.396731 1.82085 0.24646857 7.0875607 -1.3980594 -6.5310245 4.3366303 -2.273357 -10.661996 -5.9924197 -0.7478337 -4.207852 1.604912 0.23039633 6.6517563 0.34678063 -5.16711 1.22076 -2.4617498 -1.267165 4.236816 7.9648547 0.21060534 -1.5672628 4.331073 -2.7631907 1.1622963 -5.1966558 3.1994212 8.159066 -1.4119906 -0.3140525 -1.037217 0.55103505 -0.27749914 -2.906099 3.235932 6.7846875 -5.2147436 4.3654337 1.396779 3.1061468 4.60308 -1.3894522 4.3686986 -1.8110981 0.6467798 4.631069 -4.0954123 -2.9962292 8.986055 -3.5256395 -1.5423551 2.2044141 4.1815515 -0.02823329 -3.42877 -3.006315 1.6239645 -6.742105 -2.2349072 0.9474713 -2.7239022 -3.59084 5.607517 2.5475223 4.8599896 -3.441236 -1.9755883 0.40715414 4.7232103 1.8782945 -3.4973357 1.7624102 -2.6517093 5.2763543 -1.3235233 1.3111874 0.9573541 -2.1940684 1.5270852 -2.548169 3.1161144 1.7077775 2.4105835 -4.2989297 -3.8696587 2.9497404 -6.033344 -4.244557 -0.38528 4.979464 2.5220647 -3.098081 -6.2651973 -2.3739867 4.642166 -3.7673442 2.3058004 1.1694093 -0.74982435 6.7049317 -3.4845133 1.1551126 -0.32877654 5.654276 3.8816824 3.0669408 0.15976477 -3.26435 -1.6381115 6.2834272 -8.399293 6.9373484 2.3526206 -2.2189083 3.693578 1.3738909 2.4187446 -7.546503 3.7214952 7.960438 3.5032003 2.2527404 -0.32394546 6.9156747 6.284778 -2.1813543 -0.1463427 -0.87482226 1.1389968 3.5328712 -3.4788644 -4.1741886 4.4652085 -2.8761513 -0.3366142 -1.7262614 0.7528836 -5.5375266 0.2561996 3.150413 -1.2625629 5.072337 2.1078415 4.3581605 -3.1074178 -5.3930526 1.0433023 -2.3073416 -0.12309931 -4.189747 -1.4569553 8.22733 2.8843408 -7.521074 -2.034463 2.5697088 4.263313 1.5260059 0.70039827 -1.7701633 -1.5413599 1.078249 5.5169005 0.16104841 0.7149349 -1.397761 1.7195399 -5.138492 -0.07024399 1.2041781 -2.7926397 -5.520768 1.4328432 1.4889427 1.1649003 5.476644 2.7410817 1.1545347 -1.8910627 1.8379472 0.12197557 3.8056338 -0.32544515 1.6682863 1.7967938 0.68391407 1.0010939 2.503381 6.5984964 1.6400703 1.3608351 4.848112 -0.54186684 2.8871238 4.8226 1.49814 -0.17506027 -3.6200128 -3.1003656 1.8059505 1.6277115 -1.373987 -1.9369063 0.714341 -0.013382122 2.2130966 -3.3329096 -2.6269724 1.2163815 -2.6578805 -5.55677 -1.8535684 1.6392789 0.7154431 1.6139827 1.3014607 2.3111234 1.6200806 -1.903021 1.421411 0.9591911 2.2297108 -0.6569431 -2.64595 -5.3275023 -1.8746682 -0.2595142 -3.5764399 1.8498574 -1.1323187 -2.882716 -0.0070363283 3.368407 -2.5773335 -4.6396904 2.5136344 0.9300158 -2.6823633 1.1425287 1.7677447 4.619588 3.2632496 -4.1269197 1.5499914 -0.18308043 -5.2995234 -0.507717 -3.4027257 -0.8326842 -2.5922554 -2.968904 1.2537127 0.46320277 4.329286 -1.4985904 1.2149769 -0.030413687 0.046116233 6.171026 4.1571827 -0.75756705 0.78739667 1.8218849 -2.0218556 -1.5763676 -5.3214254 -1.9215313 -0.22997876 1.511972 0.90726465 -4.8912234 -5.1899543 -0.29843158 4.431176 1.55748 4.4096656 -2.7447767 9.772453 2.087171 -2.610711 -9.322816 1.6182199 -3.159059 1.8623587 5.238347	1-deoxy-11beta-hydroxypentalenate is a hydroxy monocarboxylic acid anion that is the conjugate base of 1-deoxy-11beta-hydroxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-deoxy-11beta-hydroxypentalenic acid.
124202344	-3.3662617 4.695765 0.2932304 -5.089188 1.7194523 -9.81133 -2.9705234 2.3194184 -4.33922 1.8926336 4.4137306 -5.7875047 1.9247105 2.6596084 2.9245899 -2.752138 1.786678 -0.68060803 -9.081996 5.959998 -7.0371256 -4.879665 -2.9486136 -8.213073 -2.108642 1.3294011 3.01049 7.0932026 -4.175587 -7.300144 -2.4516423 -3.6201415 2.3026402 5.42779 2.6558475 5.2311873 -0.786113 5.279143 0.5721657 7.2299953 -0.79210836 0.6133326 0.67654634 -0.5410465 -7.239271 -2.3408928 4.0632915 1.585888 -1.8851643 6.3212404 6.3728843 1.2179487 2.9948163 5.27477 4.644659 -3.2855964 1.4511042 -0.74992275 -2.9583628 -1.8132781 -2.438981 -2.3836365 4.6525216 4.518719 -6.344152 4.937261 0.49831706 1.5248356 -0.9935524 1.3312396 0.33317795 5.6431947 -6.2508144 0.022960156 -3.5268638 -0.18570185 -6.4439597 0.078859866 2.3752844 6.8486977 -5.0159698 -2.3626456 -1.3617668 5.110244 1.5815539 -3.1855037 1.484654 1.1876202 5.04599 0.598627 -1.2808667 0.07831946 -0.60219616 4.8455434 -0.44145975 0.45198646 -0.329572 -1.0684544 -6.8366404 0.6044418 -0.6287532 1.4523606 -5.209988 -4.469975 2.2239146 -2.6030796 -0.46626234 -2.372812 -0.04351663 6.5516744 -3.9467847 -6.670585 -7.200796 0.3548607 3.0425444 -5.809326 4.7726784 4.8006325 3.5108244 7.88609 2.194345 0.5630748 -4.8233743 -0.8160491 7.8552847 -7.9960866 9.775905 8.97069 -0.54191166 4.104786 10.600947 1.4555277 -9.498709 8.103249 7.118174 0.36219978 -4.0035224 -5.207193 9.831683 5.336689 -3.0145226 -2.047767 1.8075473 8.520549 12.632073 -9.612551 -0.88603985 3.6374342 -8.752925 2.0848815 4.4928474 -1.4992743 -10.736767 3.1338992 -1.1829947 -1.8933033 5.856119 1.8793857 7.0667715 -7.2149706 -8.681117 1.7187135 -4.0428567 -8.099818 4.0064554 -6.7522254 10.19202 5.620451 -5.4789863 -0.5291234 -3.1138322 3.4419026 3.9921284 0.46673328 1.9269682 -5.186943 10.937322 7.7160077 -9.255916 -10.209615 9.874206 -2.6357286 -4.4406085 2.4837606 7.141007 1.89483 -7.3481436 2.0498495 1.8709186 3.5797234 10.495797 3.5917823 1.4373008 -5.285858 -4.951263 1.1216506 3.555296 1.1803784 0.96649194 -2.9452121 -2.7409434 -9.353449 2.7989225 4.1922917 -2.2518706 -0.7917074 4.779554 1.4100055 6.944283 4.5010605 -1.1463692 5.1120853 1.5971721 -1.4288063 6.5765014 3.8166442 -7.932046 1.5967773 2.0465868 -1.64377 0.75976884 0.059553206 -6.040594 0.61766714 -11.475337 1.5034065 1.0348717 0.39846653 -2.5126112 2.0733986 0.87858325 4.8517723 -4.4207735 -3.2367737 0.34628254 1.6217077 2.1248944 -0.121968344 -0.4715799 1.2944006 4.8012304 -1.3019819 -1.311001 -2.6583288 1.2885287 -4.991457 2.5107074 -1.2132642 -5.3912573 4.134122 5.840548 5.162782 0.83344865 2.4593973 -5.84273 -0.19941038 8.203025 -6.9505835 2.009366 -3.4754786 1.4704809 -5.4682803 -6.443181 -0.32559934 -3.005511 0.7135842 3.4078755 3.2812715 6.243577 -1.46593 0.20239712 -1.2595046 4.0040374 10.685993 10.709451 -3.6900103 1.8435767 2.6727085 -1.9393145 -3.1123395 -6.730671 -3.8924096 -3.803218 6.301464 6.5532184 -2.537076 3.3590145 1.0130688 5.831702 -1.4466697 10.06246 0.559789 7.1539865 -4.822374 -0.29075524 -5.00795 0.7196102 0.5529856 5.059866 2.6834917	N-acetyl-L-methionyl-L-tryptophan is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-tryptophan. It is an acetamide and a dipeptide.
440189	2.6470194 9.388353 -0.82704985 -0.6158833 1.4422528 -10.224897 -2.618543 5.759739 5.3735766 5.0301766 4.313166 -7.0988536 -2.2436926 9.251928 1.498202 -1.3767223 4.649016 -0.19886911 -16.165651 7.4388275 -4.3815813 -7.90125 -8.824523 -3.5407188 -6.5460563 0.7585188 -1.1833539 6.7666235 -1.1181524 -5.192958 0.6682249 1.2514067 2.9732318 4.778579 9.0875 1.578416 0.52279085 5.538235 -0.6697053 -3.5921128 -4.831751 3.2667322 0.19765389 -2.0001762 -6.096035 0.48950237 2.8682005 0.9559597 0.24970855 4.2773643 5.907868 -2.7816367 4.2846475 3.4838812 4.8140907 -2.0731099 -2.1761277 -1.5965338 -5.0227766 -4.4495564 1.7996472 -3.195371 3.58122 6.4358563 -3.3008723 -0.63987684 0.10760933 2.522327 1.323477 0.3896775 0.5529347 2.5562608 -7.1068277 2.7212348 0.3454963 0.18729499 -7.0149803 7.7583795 2.865305 3.0009494 -2.1387453 -5.2374277 0.8030744 2.230909 -1.6341887 -0.9093159 7.816635 1.8004122 7.1322703 -5.0766363 -2.0646226 -1.2215264 1.8218297 -0.6886628 -2.9507072 0.4765079 5.474804 -0.89769244 0.26047924 -1.5813867 2.7617548 0.44121045 -9.315408 -1.5625988 3.498671 -0.1675913 2.923012 -1.0142395 1.9891163 5.9240313 -5.1799145 -1.1905309 -0.3717746 -2.1264875 9.375948 -4.2124357 -0.38457823 0.21526547 6.5977077 4.979318 6.647592 -0.4815418 -12.68704 -0.318226 5.405804 -7.533695 10.842154 5.754741 -3.0857944 7.308569 3.8157823 2.9015884 -9.634885 8.143514 14.624935 1.5389497 6.8853297 0.41773587 8.939608 8.739878 -0.26235485 -0.87394196 0.75534266 4.6188736 11.977478 -4.713492 -4.5657377 11.753832 -9.49715 2.694726 8.726707 0.6348917 -12.857214 -0.90731955 -2.931937 4.3518853 11.200596 8.105563 8.294152 -4.992185 -6.4663806 -1.9663428 -11.395583 -2.7968757 1.684135 -5.8584614 15.991309 3.8501382 -5.2104607 -1.9814999 3.98531 1.9576302 8.225791 -3.6911662 0.14447933 -1.3360025 8.5789995 3.8640337 3.063438 3.3839536 -1.9506973 -0.4001938 -2.6963942 -1.9333442 6.2909026 -1.5738684 1.4893066 -2.9600933 1.0651647 -2.281917 7.0248833 2.5508275 0.6771598 -0.34287697 -2.6967876 5.7148314 -0.050183594 -2.771002 -2.5423903 0.2754702 -0.9438002 -4.9138927 5.0611124 5.633249 4.199621 1.8168355 0.74085647 -4.0629325 4.7464867 5.609523 2.7510142 3.4414928 -1.9716862 3.224979 -0.99027586 4.6229386 0.38017672 4.794912 2.5607889 -4.0951033 -2.5774224 -8.428528 -2.8960118 4.1462045 -5.6173816 -6.477827 -3.266622 -2.4746294 1.7705774 -3.4244878 1.2330939 3.8500292 0.23408815 1.6944445 -3.3291655 0.38453737 6.8613424 -0.7709142 -1.7001559 -3.1283062 0.33806062 -5.0589557 -3.8636088 -0.07559562 4.651227 -0.9870605 0.46950835 -2.3542757 0.14632389 -0.82518935 3.553815 3.7409163 0.8284035 0.87333226 1.0135199 4.5792246 0.3409365 -10.795939 -3.2489967 -1.4838965 -3.4987974 -2.952002 -2.0042512 2.5814874 0.6452447 -3.1805806 2.9391928 0.53114 0.48611113 0.03191647 1.0096109 4.10094 3.5024602 -2.8761292 10.548309 4.5260496 2.4379754 -6.742435 -0.30941206 1.298008 2.4411614 -5.2991023 -2.595549 0.54134166 3.0574086 -8.599034 -0.61256355 -2.749467 3.6797163 -1.3949064 0.6901568 -4.827253 9.731586 -2.4326673 0.78761214 -7.088949 -1.7245195 1.8549892 1.5134128 4.012703	5-hydroxymethyldeoxycytidylic acid is a 2'-deoxycytidine phosphate compound having the phosphate group at the 5'-position and a hydroxymethyl substituent at the 5-position. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It is a conjugate acid of a 5-hydroxymethyldeoxycytidylate(2-).
68633745	-0.36344185 8.512284 -4.382122 -6.167669 3.1104417 -6.372622 -15.406338 4.5411005 -8.440911 4.7927504 9.846425 -12.065659 -0.36553493 12.087202 3.3043149 -2.5924735 5.336112 2.8414004 -12.287717 5.8990846 -7.1484594 1.855582 -4.8203483 -11.866034 0.47121006 0.38405976 -1.31474 13.070835 -5.6905274 -4.080554 0.09477998 -0.6613482 3.5798516 6.625192 1.0686038 3.7636483 3.3776114 2.701126 0.85492784 -3.1963825 -5.246992 0.04792255 2.6999822 -4.6493893 -3.8650396 -3.8640022 10.033201 -8.885358 -1.3818791 3.6568584 6.2160015 -0.06129773 4.3267026 2.1834476 -3.3125215 -0.08136514 -5.826925 -5.819969 -8.034283 -1.780595 -0.15815601 -0.9008587 -1.9357586 4.9200125 -1.5775628 1.1183828 -2.1981366 -0.38248724 -0.7051594 5.273312 0.62339747 2.8483162 -2.784392 -0.40284294 -2.934643 -0.3052686 -1.9165686 10.759566 10.091715 10.834436 -0.8243859 -7.299422 0.25678647 1.3659852 0.9047616 -2.8570614 1.6816764 0.2878281 13.124786 -5.4831123 -3.2369368 -7.494973 -1.5652069 0.33304268 -0.78840685 3.7676218 -4.771744 -1.1613083 -7.761966 2.8892527 -1.6961325 -6.2968187 -8.911323 -3.7573092 4.57876 2.437063 2.119662 -6.168889 0.67160535 6.318204 -3.7541425 -4.8429847 -7.057168 -2.8075502 12.410438 -6.8657117 5.0392966 2.616247 1.8182154 8.390398 2.1794796 -4.1998396 -6.974423 1.4389378 8.86321 -9.040879 9.572096 10.042134 1.7949616 4.240554 7.9679275 -1.2313787 -13.902029 7.8631806 10.078491 3.5062993 -1.9377774 -2.8619466 4.7341957 5.9710374 -4.0595355 -2.057064 2.7042701 5.422576 9.9985895 -7.8007083 -5.3351274 6.7945056 -10.786081 3.3109317 10.324315 -3.8525324 -9.375905 -0.2312487 -3.781127 0.5251242 5.338479 2.2694461 3.1209755 -8.303768 -3.8356278 -3.973905 -9.456988 -5.062834 6.464091 -8.03384 15.385866 5.8385024 -2.7079892 -2.8070784 -2.4841316 -3.183435 9.381822 -3.3459816 5.6930766 -3.7357614 3.573282 -0.27983275 -9.167582 -0.3202731 11.209631 -0.3916336 -4.7054586 -2.336052 8.591752 -0.18203591 -5.855852 4.124519 -2.8182833 2.327649 13.382346 -3.7741847 0.23021398 -2.5759616 -8.161479 -1.2410547 0.5769721 -2.1356854 0.31526363 -0.9104211 5.489363 -10.981778 1.5485513 1.6648499 1.8369889 4.215012 1.7862914 -2.3443854 6.485465 5.5917964 -2.4091508 8.293032 4.459477 2.9745517 8.887877 2.4152212 -1.8110418 1.7482455 -3.8652287 -0.7005665 7.8712883 -15.122431 -9.776069 -5.9753814 -10.156692 0.45769092 6.897863 -8.226138 0.72139645 -3.050466 -0.26912305 7.9972587 1.3010578 -3.7679489 -1.0828674 3.55087 -0.2815695 1.8852245 3.323827 0.33690774 2.768099 -8.979926 -6.615658 0.21992879 -4.632982 -3.0801744 5.772897 2.7136283 -6.2776885 4.160134 7.4869194 6.8801365 9.4478035 -1.1999899 -7.3629284 2.0062363 5.3403687 -7.711378 1.230897 -12.237618 -2.1308777 -3.8650222 -7.9703307 7.1917057 -8.18173 -1.0424807 -4.541444 1.9991568 2.3323882 7.0475364 -0.74660236 -1.9409024 0.93148154 9.422124 16.074303 -7.967774 1.5451077 4.0405297 -4.1609917 -0.87103426 -10.335643 -9.438156 -7.7738876 6.757386 4.7186766 -3.5347478 5.9452753 -2.1151435 4.8974576 -3.9185925 1.6619866 -0.68178546 9.432548 -5.126098 3.5708992 -6.3175926 1.8724549 2.5146914 0.09202376 5.8044424	BAR0329 is a member of the class of quinolines that is 2-methoixyquinoline carrying additional 4-chlorobenzyl and (4-carboxamidinopiperidin-1-yl)methyl substituents at positions 3 and 6 respectively. It has a role as an apoptosis inducer and an antifungal agent. It is a member of guanidines, a member of piperazines, a member of quinolines, an aromatic ether and a member of monochlorobenzenes.
126843473	4.4958982 13.054459 0.25786358 -0.08863984 1.1489446 -17.353537 1.4193649 7.4137497 13.052293 3.3773248 5.1943665 -7.7047496 -6.0682926 15.185114 3.1031456 -2.878423 6.3961983 -2.6560285 -25.186771 11.895569 -9.574892 -15.526627 -11.670936 -4.327988 -11.034766 1.4056052 -0.6186186 10.188849 -1.5309932 -9.362163 -0.1566231 -0.7365871 3.3724542 9.362401 17.130335 2.641537 0.7042439 9.468678 -3.2524235 -2.2364314 -8.673067 5.027716 0.07531069 -5.37839 -6.801726 1.5547553 3.5423987 1.8649119 0.9674338 7.9589252 12.3491 -5.7435837 8.356808 3.6407056 12.556927 -4.150778 -3.7628572 -0.30144638 -8.686318 -2.472509 3.6516685 -3.8772938 2.7732162 7.2677436 -5.007402 0.44589743 2.9755068 5.8220587 3.6122904 -6.2018886 1.9895564 4.9280467 -12.285944 4.058322 0.2531269 -3.3932016 -16.091854 10.233328 4.229814 5.026645 -6.7781496 -9.642476 -0.17955777 3.0969336 -1.187489 -2.3016865 12.010492 3.6233776 8.764641 -6.809589 -3.1119773 0.621305 1.9688078 1.2652872 -6.5971785 1.1598829 10.554107 0.19201902 3.4985783 -2.7775815 6.0101795 0.018934906 -13.703911 -1.3721837 7.699353 0.67858773 1.615607 -4.1030912 1.9498506 9.582829 -10.228208 -0.09705582 1.0474004 -1.0695254 15.100874 -4.4666705 -1.2623158 -0.39151943 10.872654 6.2687125 11.925226 0.35803694 -17.768904 -3.4234886 7.8922663 -19.02658 18.204311 8.674309 -5.365666 11.664587 4.2532234 2.8206062 -15.745998 13.703683 22.193275 3.324481 12.180363 -0.016548544 13.991667 16.190159 -1.1602957 -2.916844 -0.3737165 5.7196603 21.271267 -6.048998 -4.4802513 19.312431 -12.944749 1.1007581 10.682478 4.796715 -18.840546 -1.177159 -1.201581 4.3531985 16.434595 11.378857 13.030694 -7.089382 -12.3352785 1.9441723 -16.828072 -1.8931711 4.466338 -8.1967 23.704182 8.040024 -13.04353 -2.7667372 8.198397 9.592682 8.752429 -4.652448 -2.043217 -2.8567674 14.276423 9.555141 5.4292607 3.671258 -6.513463 2.6799538 -7.210719 -1.3840915 3.083902 -5.165403 1.003299 -3.9402905 1.3567746 -3.0424743 7.8569183 8.0293865 2.251344 1.0266913 -3.974327 5.8140745 1.6229386 -3.2897005 -4.004865 1.7047341 -3.4304922 -5.609042 6.5756006 12.445064 7.4718475 4.690251 -0.5650395 -3.2424414 5.1542373 9.832075 4.138998 -0.20282 -6.5821924 2.653335 -4.6900015 5.4444447 0.902095 4.253436 4.757375 -5.0823 -4.4376483 -7.956861 -3.6596537 4.5435514 -6.403574 -11.469214 -5.998139 -3.2335615 3.2917876 -2.9753656 0.89143425 6.3529105 2.234185 1.4132447 -4.002392 -1.3170943 11.29919 -1.7206007 -6.554236 -5.559041 0.46351442 -5.8885674 -5.273199 -3.0672982 8.733902 -0.2581183 3.3241081 -3.1581151 -1.1566429 -2.8101628 5.2965255 5.307094 -0.4269569 3.2184305 3.1400185 9.327947 0.08044334 -14.379603 -4.9942827 1.2257725 -4.688457 -2.5172076 -1.5912474 0.42432204 1.1619909 -3.8964832 3.5719333 0.7649848 4.4800158 -1.1769227 2.2004337 2.8265853 4.3571095 -3.9652543 14.692796 8.845599 2.3084009 -9.347339 2.8245466 4.2188354 2.4667058 -8.064101 -4.8615804 1.2883762 7.374845 -10.62333 -4.4342475 -6.259893 8.523374 0.7549758 1.7879474 -5.111863 16.486856 -6.0237427 2.1626503 -11.409453 -5.3868303 0.2119814 3.5624218 6.204118	DTDP-L-rhamnose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-L-rhamnose; major species at pH 7.3. It is a conjugate base of a dTDP-L-rhamnose.
69409	0.53682935 2.12648 -0.022256956 -2.6400397 -1.8728802 -2.9788225 -1.559999 0.47392976 0.94841754 1.702544 1.8301744 -0.60597265 0.23912211 -0.46044686 -0.33151916 -1.3898822 0.90419275 0.41229725 -4.170704 -0.20264873 0.45588827 -2.2573452 -0.95707476 -2.8317425 -1.9309742 -1.688342 0.5907434 4.401269 -1.1026101 -2.287418 0.7089918 -2.0037143 -0.9768778 1.3799194 2.9691465 0.98024493 -0.6834331 4.2461176 0.70763373 0.3192842 -0.31019652 2.6242597 0.08734106 -2.9237688 -1.9053093 -1.1789242 -0.49464107 1.5701991 0.34885687 3.378238 3.6987345 -0.9487975 1.1973002 1.5981898 2.0177464 -1.6173357 0.11722991 -0.91108114 -0.36345908 -1.0876039 -0.5643333 -1.5297015 0.51907116 3.283321 -1.1791917 2.0821185 2.0688758 -2.0558093 1.9237313 1.3176726 0.84216356 1.4482225 -3.2820344 1.5070603 -1.5518229 -0.11513287 -4.3756833 2.4974015 0.6632567 1.2685015 -3.6462038 -1.320328 -0.9541202 1.6839185 1.470531 -1.285069 0.6664549 1.3461031 5.414692 -1.4017853 -0.81143177 0.99430025 0.4850287 1.703478 -0.95403266 -0.96088505 3.1174965 -1.1228864 1.7229377 0.091606975 2.3743384 -0.26397797 -1.5449299 -1.3205783 -3.2376716 0.48038608 -0.49018562 -2.5295424 0.23927456 3.8959298 -1.4340239 -0.04118713 -3.5659983 0.08240138 2.4647803 -0.5352709 0.21278405 2.520583 0.8329005 3.11084 1.230031 0.42889476 -0.34851655 -0.81797934 0.2806381 -5.9065323 4.3238025 3.8508573 0.55746543 3.8793573 3.300004 -0.9251669 -3.757581 3.7736592 3.5396092 1.8353322 0.4133476 2.166204 6.623595 2.8251963 -2.2995446 -0.2572806 -2.388858 1.5993454 4.1314754 -7.5856357 -1.2736598 3.7390804 -2.8262036 0.43487477 0.46760803 1.0461909 -2.7738025 1.0510561 -0.06801377 1.3959469 3.0448532 3.303582 5.6415596 -1.8744411 -5.8099513 0.36789024 -1.766268 -3.262066 1.4858243 -1.1541843 4.368607 4.073852 -5.105217 2.6790266 3.7758827 5.031922 0.9517424 1.8898239 -1.1269807 -1.607664 5.269271 4.975574 -3.4458401 -3.9080534 0.26850358 0.11715792 -3.8068779 0.32192242 0.29978448 1.0385021 -1.8892089 2.01 -0.15219009 1.319287 2.0865903 4.1819396 1.3451835 0.28262755 0.9690746 -0.997732 2.870911 2.049994 0.9548509 1.5006573 -3.6563692 -0.60385144 0.37890708 3.7091959 -0.3170451 -1.2962805 0.79851997 1.4321873 0.42001352 2.1641936 -1.5348256 -1.996 0.45518616 -3.6016822 0.489241 2.5038662 -1.7503775 -0.6056307 2.9965835 2.2840962 -0.2350933 2.8986812 -3.3831787 1.9919376 -4.3717976 0.7662521 -0.90469086 2.1006973 -1.0666623 1.7392424 1.1321509 2.2152498 -1.6417999 -2.1521263 0.3686109 2.0170827 3.0496774 -0.34394872 -3.1242433 -1.2921181 1.4276662 2.0296674 0.6987024 -1.0598011 0.60474455 -0.6555679 1.3125287 0.8727062 -1.0763764 0.39289206 1.6107637 0.5623889 0.36356857 -0.034627467 -0.4668904 -0.6263478 0.46176958 -2.2344887 0.047343016 -0.628667 0.55110544 -2.1060722 -0.4339582 -2.50047 0.9591983 0.65873873 -1.5053482 0.5062016 0.65180385 -1.9208295 -1.473842 -1.4747001 2.1957185 2.8215165 1.9008049 1.9781772 -1.9564835 -2.6112113 0.9501012 0.7165777 -2.680657 0.19090965 -1.0374383 -0.79817605 2.1885762 -0.38271 1.6945827 -1.3278675 2.4147968 1.6299583 3.7368398 0.9162441 3.447627 -1.3974843 2.0233412 -4.620777 -0.17850223 -0.4772404 1.5953219 2.2673502	1,3-diacetoxypropane is an acetate ester obtained by the formal condensation of the two hydroxy groups of propane-1,3-diol with acetic acid. It has a role as a metabolite. It is a diester and an acetate ester. It derives from a propane-1,3-diol.
5284215	6.284854 7.2150645 0.8081871 -6.189195 -4.2853956 -10.553678 -4.3277416 1.5238574 2.4616206 9.990657 6.1454296 -9.920608 -4.2732754 9.636125 1.011792 2.0630429 10.033363 -4.040272 -14.756735 7.501953 -9.1257515 -11.230047 -9.530216 -4.632953 -10.2912655 4.793019 3.9269342 16.283506 -0.97685957 -7.7226295 1.9977028 0.69715977 -3.01378 8.632928 15.477852 0.684459 -4.603102 8.165 -6.8703737 0.41291273 -8.006573 -1.1794354 9.14615 -1.1086807 -4.9995317 -2.436488 2.091026 2.8764768 -1.8736904 11.610079 6.210708 -4.385647 8.3234005 -2.3249974 5.8720407 3.557765 0.60010946 8.201054 -2.2345724 -2.4833198 6.471987 -10.26421 -0.029469132 14.471043 -4.6763496 -3.0727055 4.2594275 5.9167967 1.8319621 -6.585425 -6.2469254 4.952411 -8.582466 2.192922 2.700769 -6.1968374 -6.104666 10.958103 3.220348 4.2109942 -6.429345 -2.1863515 -1.9725059 9.768785 3.48336 -8.303457 9.49292 -2.35926 16.475992 -5.047807 5.46247 -1.6184869 -2.8416004 1.0612562 -2.522066 5.620635 0.08827506 2.7455277 -3.909322 -2.656056 3.9478555 -5.3625154 -11.4843855 -0.6614083 6.9603167 5.486188 -9.674519 -3.2618525 -5.374315 10.048292 -11.581509 2.3866277 6.4373894 -1.6281118 9.950737 -9.214908 -2.5021064 2.8072755 8.755686 10.091876 7.064289 4.7192388 -9.032338 -1.8359884 6.876037 -14.4877205 12.6561165 8.316379 -8.281341 8.544463 5.7848988 2.940021 -11.29815 5.793989 12.349876 0.967055 6.8335676 3.879669 13.385727 7.87449 -9.808208 1.9436152 3.1054742 5.5593114 7.3439674 -6.8037386 -8.97545 10.362307 -8.523087 2.109108 0.07868939 -0.9845283 -9.935675 2.545478 3.7694592 -1.7137914 11.25652 8.349241 11.910018 -3.6235921 -12.204199 0.2802556 -8.692456 -5.7330117 -10.597378 -2.3031373 15.092373 4.480222 -9.015693 -1.4748785 0.37400198 7.4408917 2.2341874 1.8900496 -4.778866 -3.251319 6.382606 14.335784 -5.837408 -1.3910713 -4.063917 5.5019526 -8.451995 2.1515825 5.9299726 0.85370874 1.8828961 -3.189733 5.5288205 5.845941 9.013414 10.485962 2.9423463 -6.1545687 2.734505 5.4011016 6.344308 3.1030374 3.7879727 5.2887383 4.8303723 2.0025716 8.051401 9.605003 7.089706 2.6115794 2.1921923 -1.2657021 2.5981894 7.66116 1.740756 -1.7976768 -8.21299 -6.964851 -1.5401642 4.9663196 0.41065526 -2.3351831 1.7969173 -3.6978142 2.3230946 -7.087268 -3.6319685 4.3728204 -3.8007848 -9.074375 -8.464708 2.8435614 -0.73588026 7.904329 2.8312254 -0.758657 2.2192912 1.3082484 1.4868762 2.7495084 8.713824 1.6004858 -3.7071726 -8.781882 -7.4589567 -2.4325833 -2.9476123 1.7388008 -0.8221191 1.4153898 -2.8306859 2.5092223 -3.1833339 -5.288009 5.5078726 1.7879995 -4.207981 4.0010653 2.7076755 6.5871496 5.906219 -7.993073 -2.814663 5.2024336 -6.8680654 -0.45061028 -2.2429676 1.3751159 -1.7617369 -3.3967347 3.6125813 -3.1485798 7.852538 -2.4164655 -2.262953 -2.3661022 -4.227618 3.100238 13.410694 5.0567937 -1.2157574 -5.7017465 0.008366264 -5.9018664 -6.831022 -3.8675811 2.2528658 -0.2684021 4.2884426 -10.043602 -12.42935 -3.134129 12.321574 4.648265 3.170456 -3.5514348 17.473307 -1.3255359 -3.928035 -16.932245 1.6380161 -3.1707764 4.642942 6.390281	5beta-cyprinol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-hydroxy steroid, a 27-hydroxy steroid and a cyprinol. It derives from a hydride of a 5beta-cholestane.
71296159	-2.3503234 3.0628102 -2.156722 -1.0259696 -0.6263674 -7.6671495 -8.324172 0.2703116 1.728107 1.5922674 7.768192 -8.43408 -1.9122941 15.654031 6.987582 -0.67022 8.1067095 0.33585444 -14.279499 7.1258726 -3.5014298 -5.85089 -1.6682101 -5.1889763 -1.954573 -0.4706327 -1.6003879 12.444419 -1.2076094 -1.6940386 3.6728997 -1.6649406 5.9220753 5.2129545 4.739894 1.8038595 0.27243027 3.28593 -0.40680683 -4.389138 -2.2511866 2.717874 0.074350625 -6.0932503 4.410744 -7.0450826 8.26233 -6.512312 2.6507251 7.3130684 7.2609844 -3.0546746 4.8830676 4.2532077 -0.1689038 3.3086052 -5.988857 -3.2036512 -4.4835196 -2.2378898 -1.5173295 -3.8726692 -4.6984663 5.759957 0.4029023 -3.4378133 2.6994967 3.8786888 2.1376922 2.3079484 0.9580053 -3.351793 -0.016124636 1.7676051 -0.86346895 -4.664093 -8.132855 15.091534 8.997488 7.4748693 -2.586022 -5.622775 0.64001966 0.73635906 2.0364609 -3.3022835 -2.2011359 -5.206055 13.006483 -5.3596234 -1.605953 -4.9607916 0.056547955 -0.50243014 0.93739086 1.5591552 2.0609157 0.2672781 -1.8053155 -1.0755434 0.41339737 -9.174211 -8.584951 -2.102135 6.8647366 4.810143 0.57093674 -6.860893 2.4358706 0.6767849 -5.409533 0.32898033 -2.4761424 0.161696 10.945355 -5.9936004 -0.8366749 -1.3387514 5.9031487 7.2520127 5.6780715 1.6544068 -5.502875 -2.593168 8.7484865 -11.229271 9.111157 5.068961 -7.9162426 4.236417 2.2527986 2.2729807 -10.258482 4.933303 13.160292 6.087781 0.5024265 -2.2515864 3.3603122 10.857228 -3.1165066 -2.896723 -1.8320063 6.0529118 9.803617 -5.1899667 -1.3796002 3.3125448 -7.045985 -0.23953833 6.272858 -1.9349738 -12.92929 3.679928 -3.4158745 3.0073407 7.8570595 1.3024881 2.3705745 -8.445571 -7.496753 0.8130876 -2.3261995 -4.9696646 8.550056 -4.1885924 12.768533 7.2367587 -4.4718275 -4.8506308 1.0598122 4.5163264 6.500581 -2.708506 0.48492616 -0.927304 3.426758 3.3178535 -4.1034956 3.3483896 2.5170348 -0.4114827 -8.630085 -3.7326324 3.8311403 -2.4032238 -3.9600217 2.661026 3.098945 1.8995421 2.7985034 -1.7016923 1.248544 1.6238232 -5.527598 -0.053908706 2.9645417 -3.8936582 -0.07166718 0.204615 2.386063 -5.8855624 2.2022078 5.9311953 1.2152566 0.0051786453 -1.45174 -1.8743639 3.4730744 3.2003913 -3.1622639 3.1762288 -0.8026959 -2.991312 2.602364 3.0724483 0.83797914 4.0868483 -3.1641107 -3.2759504 4.0873427 -9.449701 -5.5904093 -0.9039108 -4.8118544 -4.3542747 6.2137065 -3.6497056 2.3262134 -4.0318804 4.8615756 7.297368 3.7769392 -0.5213283 -2.705921 0.021229757 -1.4974179 2.3452024 -2.4187803 -3.5606163 0.15905645 -8.718329 -7.1903715 0.14265512 2.6822608 -0.9553952 4.8240485 -0.25361228 -4.2077894 -0.8586064 1.9133645 5.873225 5.702369 1.4872528 -4.060974 0.41419178 3.8981352 -8.991471 0.6629198 -6.1788826 -2.5649908 -5.1341105 -4.5253606 4.4002805 -7.5654244 -0.6816298 -2.9359207 0.38270858 1.8370175 6.663262 4.38917 -6.2546897 -0.01004196 9.464949 12.578325 -1.8147418 5.4582243 3.7239397 1.636292 -1.5122722 -12.787608 -6.4724884 -7.412768 8.609451 6.2024045 -7.162368 0.32260764 -1.6396976 9.433713 1.7429136 0.4006893 0.09687418 11.831045 -3.0902429 3.0741706 -6.633152 1.7319057 -3.6856277 2.1000195 6.9070086	11-hydroxy-O-methyldihydrosterigmatocystin is a sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of dihydrosterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a dihydrosterigmatocystin.
440370	-2.342868 2.9565997 -1.9109294 -4.2170153 -0.1436368 -9.304743 -3.3663611 3.1329217 -0.53754586 0.9604612 6.386954 -7.2839313 2.444041 7.612872 7.1878977 0.536376 5.1822076 0.77291256 -11.104004 5.4584417 -2.9573205 -7.039463 1.8161836 -7.6103134 2.211358 -1.5864679 0.19629449 7.666518 -3.3224244 -3.2800128 -0.5210496 -2.4744601 4.017485 5.326867 -0.085312694 5.0241117 1.3172055 3.0674434 1.393623 -0.017961798 -3.5694203 2.970031 -0.21210651 -6.9451523 1.3379322 -1.7160329 7.13818 -2.645193 1.0543356 8.058004 6.968068 0.24946792 2.4820402 4.1293006 -0.25578064 1.6576016 -7.308599 -3.4128573 -1.85765 -0.8689219 -2.6983154 -3.4474573 -1.1835965 1.8082042 -1.9581676 -0.6974051 1.8312287 0.71129537 -1.5028456 5.1085634 4.8761272 0.5968373 -1.8999034 1.3105607 -3.8766532 -5.07279 -8.27632 7.6226654 7.9158044 7.445404 1.1121149 -5.429662 -0.9320494 -0.08140446 1.2811519 -2.8718958 -1.8661296 -1.3219061 8.922918 -2.1613998 -1.6473826 -5.251813 -0.49683562 2.4253824 2.3684235 1.5195575 2.7600327 -0.6346387 -6.5948553 -0.7229953 1.1023391 -7.0749054 -7.9229403 -2.844162 3.5630322 0.40038466 -2.39017 -5.01326 1.6147842 -1.2222948 -3.0464518 -2.8393319 -2.7291758 0.160609 6.538591 -3.8518317 2.9192097 -0.007501468 1.1379671 6.6457133 3.1555064 -0.7516815 -5.085276 -3.2903767 7.241311 -5.9834604 5.586483 6.173176 -3.6339238 1.7403369 2.7964296 1.6964383 -9.628307 -0.12709583 9.006035 6.295685 -2.8967547 -3.8227723 6.4424434 6.9790397 -4.0081916 -1.8555632 -2.9343166 3.280694 10.051088 -8.960406 -2.2758205 0.78997135 -5.939173 2.5423527 7.6968365 -2.7837427 -12.873782 2.5962424 -2.0144167 3.676938 7.545711 0.8614263 0.35947 -6.770763 -4.188564 -0.5286961 -1.0439428 -3.019839 6.7024546 -4.438321 11.686774 4.7893543 -4.1676702 -4.732924 0.21049312 2.010974 6.7940254 -0.8852377 1.8814304 -0.81210816 5.1569185 2.9629655 -4.5320296 2.247943 5.4574933 -3.260518 -9.778292 -2.0545297 3.4127772 -1.8907528 -6.564947 2.722714 -1.2418379 3.278605 5.9124303 -0.12718609 1.8571928 0.52123106 -7.614426 -0.6769768 5.630513 -1.8735024 -1.204094 -2.6005263 -0.6524705 -7.840613 2.5802329 3.936631 -2.3639429 -1.1691538 1.015101 -1.1621037 5.510319 4.04871 -1.236203 5.8323817 0.27728683 -1.4015201 5.11618 0.18813089 -3.2362509 2.8600645 2.1176882 -3.1324677 2.3323722 -4.5028725 -7.114991 0.12334277 -7.1283474 -1.308183 4.843826 -0.4112982 0.6554731 -4.298258 4.816628 9.241769 0.49338102 -2.8156166 -3.5704803 1.1567342 -1.9764262 1.1820849 -0.7132161 -2.5953882 0.91983706 -3.1028051 -3.7095575 0.6641661 1.2743853 -3.5415606 2.4902577 0.32668155 -2.4078176 2.393465 3.0113978 6.8084826 1.7717342 0.7809868 -4.4136925 -0.8363327 2.110471 -5.7356114 1.830375 -4.747838 -0.14520709 -5.6745415 -4.8495007 1.949939 -7.447264 -0.1774496 0.09428757 1.593408 1.4103189 3.2938986 2.719038 -2.1972811 1.0636401 11.446665 7.7343 -3.6744177 2.809075 4.104427 1.1728537 -0.45683742 -8.122914 -5.569409 -3.3232327 4.523562 5.6098795 -5.3488812 4.486047 -0.6940129 5.5932503 0.4718928 2.601688 0.45444602 5.7499003 -1.9344311 1.2412071 -4.9387016 3.4877577 -3.636581 4.128334 4.3248844	2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid is the 2-(3,4-dihydroxybenzoyl) derivative of 2,4,6-trihydroxybenzoic acid. A metabolite of quercetin, an abundant flavonoid found in edible vegetables, grains and fruits which is used as an ingredient in supplements, beverages, or foods. It is a dihydroxybenzoic acid and a benzoate ester. It is a conjugate acid of a 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate.
5460161	-0.0011061914 1.1180885 0.5786124 -1.4967088 -2.3100326 -2.6505105 -0.009287372 0.516319 -0.32806733 0.31123337 1.4197073 -1.7135181 -0.041977413 -0.14077847 -0.8952564 -0.7726006 -1.2844126 -0.6717664 -2.023486 0.9326062 -2.7814374 -2.3610837 -1.3159356 -1.941369 -1.3331823 0.36898005 0.75815684 1.2101266 -0.58416814 -1.855079 -0.30407536 -2.2211869 -0.46944764 1.5787154 1.7457607 1.2698666 -0.45089358 0.98523754 -0.49420267 2.6966991 -1.1260232 -0.18702519 -0.16212264 -0.27628958 -1.1731582 0.39582297 0.48890865 0.5766943 -0.7523397 1.3361988 2.6284792 0.26001137 0.5863285 1.287228 1.4459872 0.2952351 1.4828197 0.21860048 -0.62960315 -0.32502425 -0.012112662 -1.258586 0.73554194 1.4131455 -0.9445371 0.71083367 1.7117159 0.34504008 0.022723041 -0.28480104 0.6064423 2.0613966 -2.0933082 -1.0079321 -1.6466489 -0.7010397 -1.5249413 -0.068877496 -0.16011083 1.4254526 -1.196344 -1.3585604 -0.6193867 0.5137212 0.8557213 -1.7456299 -0.22068813 1.5146809 0.85986316 0.4797687 -0.96244526 -0.37182045 -0.7979815 0.7817292 -0.9027213 1.6827879 0.5772991 0.14851649 -1.4006522 -0.17320357 1.091742 -0.76856387 -1.1935276 -1.2065767 -0.42456007 -0.9474116 -1.0770378 -0.059673168 -0.5070635 0.55930495 -0.43489137 -1.8498678 -1.1776896 0.065105684 1.1545519 -0.32823202 0.39371124 0.394773 1.0984693 0.69206965 0.9881021 -0.19459713 -1.2164594 -0.33569843 0.10307293 -1.0916871 2.178639 2.5458376 -0.2851156 -0.06028901 1.9042574 0.12456508 -2.2835228 0.62391454 1.3622652 0.2450247 0.01727499 -0.13338539 3.006342 -0.13785371 -0.5592765 -0.17564985 -0.7320731 1.5828456 2.2164433 -2.309711 -0.17959814 0.8870321 0.21065438 0.2706712 -0.49936032 -0.02947779 -2.610552 0.046987295 0.93635225 -0.33306313 1.6482363 0.58040416 1.0002334 -0.54788727 -1.8386178 0.6890686 0.11808175 -1.967574 0.032976564 -1.7974194 2.2543979 0.8143736 -1.3429003 0.55245453 -0.3600564 1.9661286 0.25910038 0.17595148 -0.31523293 -0.77699465 1.755733 2.251398 -0.54764456 -2.6125076 1.1866727 -0.14500523 -1.7942669 1.0397513 0.23193468 -0.48493937 -1.1789567 0.9371642 0.8054652 1.3865842 1.6646738 2.3272839 0.65505826 -0.81420004 -0.7110472 0.17188539 1.1473511 0.821173 -0.13934758 -0.6008918 -1.3592227 0.50404173 0.85351825 1.7710325 -0.35794973 -0.24971503 1.0798016 0.2809596 1.2166352 0.889872 0.5269488 -1.031615 -0.487262 0.4582582 0.7754632 0.66981447 -1.4774852 -0.44765314 0.6286348 0.3294953 0.01615072 0.23036045 -0.92269456 0.8092423 -2.5973582 -0.41861942 -0.12503377 0.70867515 -1.6459837 0.94932795 0.3706726 1.6849556 -1.186415 -0.6327427 1.5071712 -0.85129786 1.0341494 -0.68485844 -0.46123877 -0.30859727 0.51743674 0.61970073 0.048029512 -0.41362882 1.552743 -0.71835375 -0.57705444 0.70568997 -1.046391 -0.07330847 1.9315125 0.88571805 -0.5513077 1.3941531 -0.7568728 -0.18349746 1.2046934 -0.9360366 0.5160877 0.3327942 0.7331743 -0.8005164 -0.1783202 0.11484321 -0.44408828 1.0682676 0.83018523 0.12814245 1.8624463 -1.0437065 0.45204222 -0.18002355 0.61178356 1.6868424 2.2188468 0.186151 1.2493912 -0.5198031 -0.83231074 -0.6108402 -1.270675 -0.07870221 -0.9973647 0.42679644 2.105279 -0.28833932 -0.2138944 0.17832886 1.0428925 0.13388523 3.2430255 0.16699296 2.015909 -2.5224948 -0.9430989 -2.1782045 -1.4275092 -0.17140624 1.6248108 0.5919029	(S)-lactate is an optically active form of lactate having (S)-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (S)-lactic acid. It is an enantiomer of a (R)-lactate.
107669	0.86039925 4.756392 -2.6278837 -1.7753458 0.30316573 -5.2761636 -6.6459527 1.8386316 -3.6655939 3.9155104 3.5421925 -4.870745 -1.0789511 3.3831604 1.9107678 -0.95369095 3.034279 0.34452444 -5.2713485 3.5437412 -2.951823 0.8790669 -2.7726648 -4.62341 -0.30757496 1.0199337 0.41302532 5.5920944 -1.0728686 -2.6356173 0.05115904 -0.32041988 1.136663 3.2440631 2.1545634 0.23662014 0.9833441 1.647449 -0.522049 -0.32543057 -3.5406492 1.1691194 1.6507797 -0.5729989 -1.6923862 -1.5877177 2.3324537 -2.6751413 -1.1202949 1.3949035 3.0270028 -1.110042 1.4847014 -0.20507896 -1.3011574 -0.13839181 -1.7010261 -1.6900799 -3.3038108 -1.3591045 1.0143112 0.25220758 -0.76030356 1.3593735 -1.6056345 0.56403404 -1.003971 1.6066726 -2.2980118 1.0696155 0.65356994 3.2264605 -2.4601493 0.046484664 -0.5540844 -2.2377992 -2.7517526 3.5023062 4.13446 4.3589005 -0.36281896 -2.894988 -1.7807002 3.3091977 0.33348015 -2.9660718 1.6959084 -1.6606903 5.1356254 -2.0969727 -0.14429495 -3.1073563 -1.26774 1.1444838 -1.0580785 0.9329798 -2.2172353 -1.7179033 -3.325337 0.3301816 0.23961164 -2.5382812 -4.136256 -0.47020492 4.028904 0.32197738 -0.038480535 -1.8513876 -0.5782256 2.9720054 -1.5490834 -1.1791627 -0.9853486 -1.1824175 6.6104326 -4.930168 2.6460311 2.5053878 1.0827013 4.5126343 0.84827566 -1.050912 -1.9633553 1.1139901 3.320076 -4.529928 4.250636 4.0475793 -0.17466964 2.2775407 3.7096894 -0.13819116 -5.45142 3.0779245 4.9770403 1.5168281 -0.2312335 -1.1287776 1.7627102 3.4773512 -1.8636352 -0.99390244 2.2355769 2.6061258 5.0391674 -2.4222856 -2.901413 3.2430534 -4.3515778 1.8304429 4.32525 -1.7734609 -3.6582503 0.253299 -0.93316084 -0.393559 3.1739125 0.6236214 1.8609711 -4.1981487 -3.206101 -1.6015654 -3.419792 -1.8700294 0.8824067 -2.6662612 7.0897346 2.6428986 -2.3226202 -2.5720146 -2.6300254 -0.835882 4.0654316 -0.54739153 2.0517385 -1.791805 0.777054 2.4558005 -4.160582 -0.29420525 4.304983 -0.28584543 -3.3747442 -1.027747 2.9535112 -0.69795364 -2.5460167 -0.270737 -1.1069169 1.522498 5.7610035 -0.48663428 -0.03910645 -1.0629264 -4.199407 0.97549206 2.456821 -0.40822703 0.8918827 1.6140635 3.409057 -4.8644676 0.7473469 1.4468291 1.6078324 0.9909087 1.6062517 -0.74584997 2.5625222 3.0156336 0.13740472 4.1062627 0.6861964 0.76646864 3.4800076 2.1224327 -0.8145437 0.16636655 -2.086967 -1.3043389 3.3363671 -6.004017 -2.5509114 -2.313588 -3.9463215 -0.5220353 0.9303128 -2.2930222 -0.5348848 -0.0021362528 0.55581355 3.2290807 0.18715747 0.20827344 -0.51903397 1.5726739 -0.22894546 0.7963442 0.07448104 -1.6111537 0.35255605 -4.178594 -3.9546275 0.8336171 -2.4294927 -1.445721 2.1724114 0.62655723 -2.4169111 1.0515827 3.7340474 3.6517422 2.5408444 1.6589031 -1.3159207 2.2599766 2.7706144 -4.945414 0.2642617 -3.078747 -1.9989448 -2.064049 -3.079409 0.5976084 -4.161525 -0.92548966 -0.6340769 2.5188394 1.4081875 2.5667949 -1.191813 -1.30999 0.4886843 4.423504 5.2461357 -2.6299791 0.67820424 0.85116565 -2.4504244 -1.6191795 -4.3157487 -3.5699608 -2.472315 0.9367901 1.5639749 -3.2362587 0.6763191 -1.0646169 2.4073853 -0.33018473 0.7381029 -1.1062846 4.5814395 -0.9839441 0.70436275 -4.564161 1.8293258 -0.010070771 2.009386 3.355086	4-hydroxydebrisoquin is an isoquinoline that is 3,4-dihydroisoquinoline bearing amidino and hydroxy substituent at positions 2 and 4 respectively. It has a role as a metabolite. It is a carboxamidine, a member of isoquinolines and a secondary alcohol.
53262318	-8.245821 50.79874 23.524323 -10.441833 3.1662765 -119.67642 10.792881 5.947651 68.09873 30.690516 2.9763942 -36.719215 -50.676224 47.94495 34.49572 -25.28945 34.212467 -45.130173 -152.20798 63.30783 -35.47255 -87.30504 -69.80669 -38.708927 -62.356148 13.458025 14.311207 53.216305 2.3321924 -38.27324 10.083006 -7.9342103 19.11831 53.565117 112.38465 2.6296208 -27.190525 65.219864 10.274114 -2.9718137 -61.03191 17.986172 -15.042069 -3.1858625 -28.553663 5.3881707 -4.4385247 40.897354 -5.244843 123.219376 50.43392 -22.606716 64.09082 15.81206 93.938416 -3.862244 -25.365337 48.398346 -26.39487 -21.218784 26.385878 -51.072678 6.4845743 47.811924 -35.860245 0.9475703 25.041155 18.340464 4.9128156 -44.509052 8.268725 32.418625 -67.06625 33.048023 0.100183904 -33.61424 -103.439545 72.88011 -4.386347 10.411454 -55.178272 -39.8895 -30.78754 18.702578 30.088415 -10.668767 58.185314 15.096792 53.887352 -25.88642 -7.2699966 -0.86833215 8.25372 14.241865 -10.480318 -31.429045 55.945187 16.326794 8.424876 -20.33654 59.968086 0.14036718 -85.56826 -7.169561 44.808556 30.512009 -2.5339696 6.8904395 17.541758 34.380993 -46.411118 37.635147 13.089064 -13.922675 83.26009 -56.157475 -32.11067 29.11114 67.23285 57.31922 67.63231 22.928179 -67.14763 -13.952896 36.196877 -131.68597 101.85222 56.10289 -73.06776 55.19962 8.036513 17.573004 -76.720055 98.04239 134.14653 25.353079 35.171043 -13.691321 102.88277 86.07525 -56.848743 0.79725534 20.111593 31.314241 135.52242 -65.58706 -47.267567 99.395905 -88.306755 18.415955 51.58618 24.038076 -71.52931 26.36566 0.14175333 38.252262 111.35843 74.280304 127.76079 -30.086168 -116.14412 10.452356 -55.415623 -11.815679 37.939983 -16.78793 166.98885 51.411747 -67.180016 1.4409169 51.650845 76.122795 46.067505 -14.736858 -25.198303 -0.024531454 87.20807 76.75419 -21.01441 -16.719995 -62.71717 15.443938 -63.08653 -1.0393454 18.398739 -17.088682 18.149519 -48.377403 19.905294 -4.9952946 37.5369 47.346325 16.511353 33.95025 4.716098 46.342903 15.7233305 4.690119 10.830755 18.137184 2.0913446 -7.7650275 39.609264 84.05944 34.252495 -8.262743 -16.086287 -0.43714932 0.7844421 52.352947 6.230847 -13.150287 -47.883965 -33.764893 -29.127085 45.178314 -9.542607 3.8521297 40.130768 -39.0883 -18.485294 -2.8108864 -7.428629 58.29578 -36.728497 -53.000713 -62.220448 18.434988 28.766811 29.148674 3.8180337 19.478584 13.505914 3.0730124 -10.427179 7.5380964 74.20562 -11.0713215 -84.491684 -43.394188 -20.89973 -6.133386 -0.87786 -17.434853 50.53436 18.319136 5.4987035 -44.045937 -16.363165 -3.5437496 21.786064 17.682472 -33.872692 32.69203 41.964787 48.362907 2.5407727 -94.363495 -42.991825 19.98695 -44.725594 -46.058113 11.999864 -7.1356487 17.8002 -20.145262 46.200268 31.742916 58.07936 -14.559862 0.6974918 3.492938 10.927245 1.5012846 93.36527 91.43295 -8.725261 -42.95899 45.613434 35.73166 -0.39682925 -13.192919 -0.009609134 -2.4129024 64.05995 -54.120453 -35.04871 -29.011795 79.1821 25.371857 32.105938 -28.476528 103.98036 -7.2390957 27.842962 -87.66785 -14.13798 -16.45228 49.982746 25.674534	Alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9Glc3GlcNAc2 branched tetradecasaccharide alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
7081529	1.4961796 2.1000369 1.0984524 -1.1996574 -1.0735258 -2.4083753 0.17041893 1.7657238 -0.14486365 1.3472592 3.5007691 -1.9144922 -0.9362503 0.018864267 -0.46649712 -1.5957756 -1.65654 -0.23963626 -2.1328888 1.3479358 -4.2623467 -2.3890777 -3.036163 -1.0026891 -2.0729156 0.8666132 -0.37779477 0.98732394 -0.6563272 -1.868043 -0.6224991 -1.8412414 -0.2757455 1.544135 2.96016 0.9420746 0.42672232 0.67488754 -0.06477681 0.6679403 -1.7903161 -1.4853442 -0.8956376 -1.3064663 -1.447338 1.7574135 2.1741035 -0.75390273 -1.2898028 -0.45872864 4.526611 -1.4076788 1.894692 0.9199177 1.7893257 -0.6867908 1.0204103 -1.3477559 -2.1474228 -0.81976515 0.9291604 -1.1955488 0.82026374 1.8001168 -0.13594839 1.0615375 1.2733188 0.27174553 0.7171178 -1.0837678 -0.15587856 1.5181798 -2.7144086 -0.8474902 -0.8397122 -0.15184557 -2.5566103 0.29235727 0.40467644 1.6538007 -0.42328736 -1.443615 -0.67743903 0.04761958 -0.022682304 -1.1804771 2.547582 1.3983971 1.4435569 0.8285564 -0.73300374 -0.09063287 -0.09703969 -0.9167077 -2.4879887 1.835349 2.2877898 0.15327747 0.35625845 0.16939144 1.7700979 0.8288381 -1.0709931 -0.6881549 -1.2693397 -1.4705766 -0.11717726 -0.6479929 0.9828739 1.5758431 -2.3190942 -1.869136 -0.8829666 0.81371737 2.5907507 1.1379683 -0.17074582 -1.582715 1.7266575 0.43941107 2.6534274 -0.3735297 -4.1440167 0.58689356 0.13156888 -2.3066 2.7349405 2.985652 0.6230474 0.62749916 2.1026757 -0.08298348 -2.2179441 0.738105 0.9703161 0.3786062 2.4771655 -0.6820854 2.811707 -0.10530889 0.3555438 0.1179143 -0.15707052 1.9738482 2.5321474 -2.441115 0.6869239 3.094511 -0.71791714 0.27466917 1.1267084 0.9332843 -3.6919699 -1.1216996 1.1318259 0.5782746 1.1181707 2.1176054 0.7301799 -0.14409004 -0.20972218 1.6339921 -1.5621948 -1.1899306 0.548043 -2.5836432 1.6652738 0.55040455 -2.9017887 1.1636925 0.7027383 2.5258887 0.41288832 -0.9782238 -0.28266877 -1.4202867 2.8313248 1.3923894 1.928525 -2.1941862 0.08774675 1.253668 -1.1507117 -0.70880395 -0.2561633 -0.38495025 -0.5807134 0.68031406 1.3491765 1.4172089 1.1840255 4.0886545 0.18763435 -0.7570807 -2.2562366 -0.10656983 0.93009484 0.052971438 -0.55166733 0.29585582 -2.4622686 -0.32047683 1.9082657 2.3815236 0.84483814 0.96447784 0.43118712 0.316135 2.0663908 2.0180268 -0.44361946 -0.6570832 -0.87149185 0.3581063 -1.0044837 -0.215278 -0.26237896 1.270858 2.243804 1.2193937 -0.47228128 -0.62461793 -0.47083834 0.92689437 -1.7848116 -1.7036247 -0.16656333 -0.9497613 -1.5168867 0.8852466 -0.4350293 2.828007 -0.43978542 0.15672818 1.8621585 -1.2046773 1.4911168 -1.2618859 0.69350433 0.07844803 1.4444494 0.14126785 -0.22248673 -1.3102957 1.7113383 -0.4091348 -0.91052395 1.3118685 -0.8469699 0.12885286 1.1460867 -0.044389334 1.4237909 0.6189504 0.5694928 0.8366537 0.07184599 -2.2657142 0.90281963 0.3044451 0.6907583 0.6489521 0.3879383 -0.28871417 1.4184158 0.1830073 0.58472264 -0.26911414 2.2907536 -0.36634916 -0.45254147 0.8707099 1.516197 -0.7201153 2.9255316 -0.22677302 1.8237563 -1.3094997 -0.8262945 -0.25025797 0.833644 -1.4339448 -2.8265831 0.3408802 2.663602 -1.392301 -0.6542538 -0.1701984 0.35141748 0.31973228 2.9926107 0.99969864 0.7925708 -2.6002316 0.16018787 -1.7524471 -1.6715038 1.5583872 1.2283267 0.8626239	(S)-(1-aminoethyl)phosphonate is an organophosphonate oxoanion that is the conjugate base of (S)-(1-aminoethyl)phosphonic acid, obtained by deprotonation of the phosphonate OH groups and protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate base of a (S)-(1-aminoethyl)phosphonic acid.
2002	-3.1035073 3.717394 -0.9846054 -2.5287633 0.34732452 -6.7763367 -2.4283888 1.903053 -2.5139365 0.74604166 3.0259848 -3.3871498 1.5232303 2.9250214 2.576227 -1.7674873 1.689379 0.7169478 -6.8687005 4.3644643 -4.112994 -3.2201614 -1.1378578 -4.61951 -0.7383645 -1.0519933 1.1649789 4.2931743 -2.3006728 -4.135162 -1.747195 -2.2938323 2.6494498 1.958738 0.8801277 3.8940325 1.4405326 2.973641 0.24759455 3.6013486 -0.9122149 1.6856569 0.5891964 -2.094826 -3.7170827 -1.5482893 3.4743428 0.8415305 -1.2390405 4.195253 4.447363 1.1061645 2.1472657 3.2746644 1.510854 -2.2079308 -0.65946305 -1.954635 -2.8207965 -0.9557147 -1.3960359 -0.117035285 2.101368 1.5379267 -4.2685 4.0902634 -0.120984085 0.5064273 0.13189565 1.1467936 0.25499153 4.094462 -3.5765483 -0.3788252 -2.14723 -0.30536947 -4.4948244 1.7213672 2.5508657 6.1181617 -1.4053597 -1.9974468 -0.18817134 2.5001543 -0.14855057 -1.7385976 2.084555 -0.26104936 3.815112 0.14756526 -0.7813512 -1.4283677 -0.87695897 2.8147569 -0.16595206 0.92668885 0.023894757 -0.22646812 -6.530498 -0.99139667 -0.9106597 -0.8632184 -5.003071 -3.9273033 2.5629737 -1.5616473 0.15720923 -3.149178 0.24750602 2.7403965 -1.3925267 -5.190867 -4.374442 -0.36119735 3.8475335 -4.1963243 4.371484 3.2236495 1.744851 5.841505 1.1100142 -0.3862759 -4.0592365 -0.34113467 5.920473 -5.248472 5.51088 6.174383 0.31787974 2.6840105 7.011106 1.0895505 -7.549786 4.3120656 6.303167 1.310529 -2.6019797 -5.060127 5.9862065 4.926203 -2.619156 -0.8462696 0.61393553 5.470334 9.124348 -7.169749 -0.69283533 1.589647 -5.9191937 1.9754882 4.617226 -1.741613 -9.782265 1.8200796 -0.34082207 -0.8161055 5.379156 0.39333993 3.9099307 -5.470796 -4.2094765 1.0917175 -2.733254 -5.2647333 2.9726176 -4.9963183 7.537179 3.2307193 -3.2418718 -1.1972696 -1.9286299 1.5947132 4.2647443 -0.4327137 1.7029886 -3.4290504 6.3066177 4.106412 -5.3874183 -5.2185717 7.427112 -1.9109242 -3.8573704 1.1334225 4.898598 0.421209 -5.7055364 2.767428 -0.009373248 1.0322762 7.8682585 1.3537284 1.0825824 -3.119932 -3.7383208 0.4758882 3.5090759 0.49565834 -0.5836021 -1.9836361 -1.0348971 -7.2396026 2.1015973 2.0981247 -0.9818857 0.3621298 3.010153 0.1575473 5.0738006 3.6704435 -0.45320618 4.9113564 0.86471665 -0.57917213 5.0703473 1.7841336 -4.779295 1.2182946 0.728713 -1.7013159 0.7307023 -1.6199836 -4.7067595 -0.40378666 -7.0596924 0.95708144 1.5267628 -0.093723655 -0.3625512 0.18855953 0.2347541 4.2654095 -1.1051741 -1.7564409 -0.4857494 0.48621207 0.1692139 0.01525588 -0.65640247 0.27079177 2.5656621 -2.2465205 -2.328452 -1.3104177 0.56796944 -3.6252112 1.1308953 0.12905335 -3.4958014 3.079471 3.322668 4.4973826 0.8626079 1.0087986 -4.8361154 -0.07945469 4.629189 -4.89542 1.8252038 -3.1036797 -0.24623322 -3.6061985 -4.009582 1.225943 -4.1860127 -0.21562226 0.9710238 1.9080967 2.4272816 -0.4256806 0.70413786 -0.50193775 1.6756772 7.93173 7.755272 -2.6909053 2.0755222 2.7194772 -1.3166865 -1.4931276 -5.082233 -3.5387125 -2.8337286 4.6424966 3.9959288 -3.679934 2.9065366 0.42067862 4.5024233 -1.3477459 5.618772 -0.04950394 5.5546365 -3.4866436 0.091597036 -2.9826176 0.31249815 0.057753406 3.1729321 2.664142	N-acetyltryptophan is an N-acetylamino acid that is the N-acetyl derivative of tryptophan. It has a role as a metabolite. It is a N-acetyl-amino acid and a tryptophan derivative. It is a conjugate acid of a N-acetyltryptophanate.
124449	-1.5428045 7.7551503 -4.330189 -2.9308336 2.2349057 -6.3839846 -11.901426 2.7643638 -2.317422 1.3476396 5.1752276 -6.526635 0.121825896 10.45857 2.8436773 -1.7630241 3.702357 1.5823659 -11.492933 5.327039 -6.1090374 -1.3510208 -0.38978896 -5.8801274 -1.4279032 -0.25573432 -1.5956138 6.346836 -0.89174163 -5.0282526 -1.2717115 0.8510365 4.733573 5.084373 0.4232838 4.945037 4.939738 1.8028288 0.4830522 -2.4874294 -3.3625708 0.9329433 2.9518876 -5.5137167 -2.5716617 -3.256936 8.514895 -6.2873545 0.8132129 1.289991 6.028996 -0.27115548 5.141417 3.2543483 -2.6814506 0.8705619 -3.3788633 -6.008553 -6.397578 -1.3753264 0.10559054 0.40214592 -1.1118664 1.7016562 -2.2030983 1.2671856 -1.187226 2.6304934 -3.5280223 4.4734645 0.76174045 3.5678425 -0.9004781 -2.1775064 -2.3450294 -2.0484822 -2.8095357 7.437241 11.009926 9.050954 4.613903 -3.6537867 2.4770188 1.8276911 -2.1598363 -1.0627208 2.800869 -1.1239432 9.884507 -4.1410065 -4.746225 -8.760696 -0.07432471 -0.30458304 0.574752 3.2489364 -0.878389 0.501823 -7.215026 1.4933136 -1.5439931 -6.1755657 -5.811062 -1.7398365 4.958863 1.7214582 0.97244376 -2.0384877 -0.26021996 3.38918 -2.0432246 -3.5669036 -2.967561 -5.367967 7.149585 -5.755788 2.767098 2.6783543 1.8400178 6.2279024 3.8365128 -4.3636456 -7.3487306 -1.2964635 8.334027 -5.91605 8.674126 4.487862 0.73940843 2.1815515 5.3357415 -0.67395216 -10.771389 3.3024497 11.316614 5.765409 -1.1238217 -5.578138 2.7028763 7.767843 -2.4203537 0.035206188 0.44573283 3.670647 9.753988 -9.1293955 -5.064788 4.1455617 -8.134739 1.6072141 10.083694 -5.980067 -12.324732 1.9332246 -1.6386592 -2.6004903 6.1099133 1.6231956 -0.53625953 -8.453768 0.4142758 -1.2201401 -7.838138 -1.704976 3.543036 -5.5120506 13.663044 3.0500865 -2.3606172 -2.8098905 -2.1380856 -4.334907 10.534182 -2.619437 6.199349 -5.5184555 3.5014758 -1.2009447 -3.4990733 3.6481586 7.9853578 0.17365523 -4.4087706 -4.5289326 6.0998373 -1.1635232 -9.447239 5.5197287 -2.3560593 -0.4205413 12.076053 -1.8560725 -1.5687506 -3.5150888 -5.2051873 -4.102959 1.5684308 -4.392574 -0.95538855 -0.27985406 6.130556 -9.47234 1.2607043 1.9785337 -0.41403186 4.3440166 -0.6414713 -4.652663 8.177384 2.8590083 -1.3640535 11.311009 4.3400455 5.948766 7.353821 2.821312 -1.8597229 3.7724104 -4.265716 -2.8669012 4.82946 -14.418027 -7.2542233 -4.4910526 -7.9170427 -0.7551123 8.469414 -7.31735 4.818679 -5.7337027 2.717925 11.570807 5.3304653 -3.8680434 -1.52425 1.4346973 -1.5441225 2.7249205 2.2759607 0.10429792 0.5203328 -8.948499 -7.279178 4.073924 -1.0294719 -3.680728 7.464466 2.1809733 -6.2201777 0.25989375 3.5701892 7.9533973 6.65659 -3.076847 -5.465914 -0.39903066 4.5939612 -4.815813 1.2032764 -8.875998 -1.6255025 -1.9998144 -6.7981186 6.076579 -9.040033 -2.3984249 -2.5621662 0.7541547 -0.051033184 5.045714 3.251904 -1.1214087 1.8552072 10.14705 13.755773 -6.6046634 4.118162 5.142358 -2.0700824 -1.7342551 -8.0638895 -7.316272 -4.512385 8.056833 3.268662 -3.1304817 2.2740285 -2.32564 3.697753 -1.5941565 1.4745042 2.6772134 7.886241 -4.988031 3.7409208 -5.92686 2.7422414 4.506387 0.6476481 3.866688	4-hydroxymidazolam is an imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at position 4. It is the minor hydroxylated metabolite of the anesthetic, midazolam. It has a role as a drug metabolite, a human blood serum metabolite and a human urinary metabolite. It is an imidazobenzodiazepine, a member of monofluorobenzenes, an organochlorine compound and an organic hydroxy compound. It derives from a midazolam.
997	-0.79811686 3.4610822 -0.253904 -1.7420144 -0.5418589 -4.782557 -2.4532223 2.2836227 -3.3970299 2.3170698 1.2666068 -2.7117002 0.8837687 0.5917039 1.0675671 -2.03229 1.2071005 0.5642855 -3.8711107 2.0829277 -2.6451936 -2.041532 -0.39289498 -4.7217894 0.1488476 0.04192832 0.55820477 3.1482582 -1.4915152 -3.6505437 -2.4380932 -1.655436 1.4456394 1.3789244 -0.5507453 3.3693237 1.4396703 2.101055 0.4281659 3.6760006 -2.9442177 1.7573595 2.2156067 -1.2117529 -3.4363153 -0.59933543 2.7839866 -0.8727242 -1.9490944 1.432508 4.267027 1.0884832 1.4410853 2.2093637 -0.19280055 -0.1257216 -0.6642387 -2.7901337 -1.6040752 0.21050428 0.025972582 -1.1977592 -0.05680356 1.4415951 -2.034065 2.4776125 -0.3964649 -0.078749 0.052631915 1.7097305 0.6808957 3.1764045 -2.5759606 0.47286272 -0.8775567 -1.5160418 -2.2355936 1.2603626 1.1700717 3.3620315 0.23457122 -2.9293587 0.7458729 0.86147386 -0.07740464 -1.7177117 0.5589978 -0.255967 2.0698566 -0.23869818 -0.12191988 -2.1963856 0.4010085 2.0511775 -0.11990247 0.5238848 0.16771391 -1.2597821 -4.491638 -1.3500934 -0.4630502 -1.4077554 -2.9397352 -2.7046359 0.8027117 -0.23299506 -0.5848652 -1.9968137 0.9787817 1.5393343 -0.07080352 -2.664269 -3.934116 -1.3800459 2.1236727 -1.6689813 3.5186489 2.0639954 0.3522623 2.691979 -0.12329133 -0.45717752 -2.6901155 -1.1209855 2.7810354 -3.0235226 2.5684645 3.9935634 0.6696116 0.2857144 3.807911 0.73158693 -4.30621 1.8178561 3.0514495 1.5094781 -1.5057602 -2.3419757 3.052944 1.3818702 -1.089782 0.41326725 -0.779939 3.2114592 6.382928 -5.043171 -0.88448614 0.96717197 -2.1981506 1.9311668 4.4352098 -3.3836024 -5.7534747 0.33949244 -0.26721758 0.79081213 3.509422 0.4733891 2.3776112 -3.3856916 -3.3600764 0.2686469 -1.4571881 -2.2523906 1.5856626 -2.3083882 6.966405 2.2262805 -2.3606427 -0.92698705 -0.42233557 0.024192639 4.0707126 0.2662224 1.8364725 -1.8899887 4.1225967 1.4567459 -3.9888282 -2.528749 5.526041 -0.97684777 -4.101847 0.0765807 2.5818448 1.139425 -4.7121787 1.3490868 -1.088013 0.012491286 4.623694 0.16543925 1.3094711 -2.2177472 -2.9356015 -0.12946671 2.7788312 1.4055996 0.013003528 -0.9626878 -2.6916347 -4.3980007 0.52258795 2.2913065 -0.44853088 -0.5968287 2.1635647 -0.5572784 3.7707171 2.8858361 0.53213155 3.3307142 1.6251123 0.006694354 4.1113424 -0.1091385 -3.9355443 -0.37489462 2.004071 -1.8128282 0.81176466 -1.4857529 -3.709194 0.26592538 -5.2946854 1.3532507 2.388203 0.90433526 -1.2489734 -0.66679245 1.3417097 4.579489 -0.58431464 -1.1121657 -0.7044658 0.047506526 -0.39760238 -0.9117042 -0.7605555 -0.8073026 0.19843774 -1.0877373 -1.6657937 0.41431698 -0.3644792 -3.7699733 0.58948314 -0.23861131 -3.3032277 0.8166878 2.5212047 3.226211 0.08302929 -0.41611046 -2.166176 0.104098946 2.9445064 -2.0719411 0.29752 -3.39737 -0.6933843 -3.450279 -2.5755916 0.17272395 -3.168176 -0.7090358 -0.11749232 0.23347783 0.6457479 0.8099572 -0.33692518 0.48139814 1.8062088 4.8194547 4.734034 -2.1786628 -0.087850586 1.5306869 -1.6781471 -0.59312874 -3.7049773 -2.5446925 -1.3614433 1.8270509 1.5416913 -1.3382466 3.26466 0.24658151 2.3796608 -0.49205446 3.7921095 -0.17238355 2.444694 -1.3862112 0.5944365 -2.1459174 1.514133 0.09398323 1.9469867 2.9257705	Keto-phenylpyruvic acid is a 2-oxo monocarboxylic acid that is 3-phenylpropanoic acid substituted by an oxo group at position 2. It is an intermediate metabolite in the phenylalanine pathway. It has a role as a fundamental metabolite, a chromogenic compound and an EC 6.4.1.1 (pyruvate carboxylase) inhibitor. It derives from a pyruvic acid. It is a conjugate acid of a keto-phenylpyruvate. It is a tautomer of an enol-phenylpyruvic acid.
50909835	-1.0746228 4.978125 -1.5414182 -9.426152 -1.5709763 -10.251193 0.809839 5.7298794 -4.0810184 0.44215992 3.4656005 -10.43082 0.2769167 -3.7931528 -3.2220056 -5.084212 -1.8774489 -1.1690849 -9.62285 5.435159 -8.362835 -8.411552 -3.8336594 -8.656166 -3.600175 3.5693161 4.2678275 2.9508846 -5.0768323 -8.956279 -0.20463994 -4.1241684 2.1917992 8.626905 4.472886 6.390859 -2.4694295 6.265602 0.6056599 11.316362 -3.4911435 -0.4349328 -1.9736317 -1.5287557 -11.76576 1.0276366 -1.4698286 3.8430567 -4.4280615 7.2578473 6.371371 3.269252 0.053007223 5.117297 6.8078856 -0.13549408 3.515865 1.6001998 0.5209259 -3.4513228 -1.1496102 -6.714967 8.215982 8.040645 -7.2144146 6.424013 6.0847087 3.7601516 0.32876632 1.8471429 2.4852154 6.4915214 -8.518433 0.5833014 -5.6046276 -1.293823 -4.940826 0.41013828 0.41606885 7.6189027 -10.144711 -5.429743 -2.3711824 6.860495 5.9299774 -5.69565 -1.038374 6.233326 6.960185 0.59397644 -1.2334441 0.5722188 -0.96178156 6.3054066 -0.8492187 2.6407063 1.4939631 -2.024146 -5.2716455 2.561025 3.882612 3.1285036 -5.096684 -5.4506383 -1.8535997 -3.144653 -4.292124 1.0060595 -1.833065 5.3874116 -5.8435173 -4.0890636 -7.1636004 1.7453969 0.2505888 -2.7609458 2.944778 6.067455 3.4481008 7.861579 3.1080794 0.33460608 -6.5519195 -1.4885235 2.5894384 -6.3103647 11.17119 12.087893 -2.8384285 0.92577785 11.567998 1.4285719 -6.47886 6.8184686 7.6455307 -2.1424487 -3.2993197 -0.070286475 16.29164 -2.2149973 -1.5855978 -1.4508457 2.1686206 7.367049 11.684708 -12.985784 -4.054007 6.310825 -6.0952034 1.2036811 2.7338958 -2.214974 -6.7434154 3.7101321 -0.40092614 1.5166425 9.65071 5.4754267 7.9526167 -2.5414875 -10.534792 0.8984304 -3.4690099 -7.0685034 1.4868915 -8.202657 12.925206 5.2464375 -5.474513 0.41203845 -1.9141631 6.2912416 2.4881165 1.7129483 -1.2727778 -3.8306413 15.561072 10.124225 -11.9608 -14.55714 7.212022 -3.928883 -8.02293 4.107156 7.870604 5.939724 -3.806921 0.61429226 5.4047337 6.7321486 8.924834 9.046161 3.3191833 -6.498463 -2.9960477 1.266203 3.5117178 4.4670577 2.2043629 -3.034169 -8.169104 -2.5856802 2.6114726 5.4790606 -1.0535376 -3.779942 6.0281487 2.8285718 5.9313126 4.9563684 1.8161788 0.5784706 0.14334875 -1.9093072 4.2150583 2.807026 -9.142724 -0.7188926 7.422051 0.22925079 -1.5348779 4.8637357 -6.8603544 4.855263 -13.493375 1.2586333 -5.3166413 4.412827 -8.133141 6.6374493 0.733407 4.4019217 -9.659373 -4.5706058 2.9191077 2.3896189 6.271866 -0.4087066 -2.2411206 -0.19985448 2.2881448 0.9352733 -0.66213536 -0.68862075 2.4754198 -5.269009 -1.5882673 -2.588869 -5.7815895 2.1226256 9.188389 3.6072485 -1.9935503 4.9514694 -3.7945244 0.4215368 9.114997 -4.86112 2.097439 -0.010166585 0.72554713 -7.6724405 -0.98284096 -0.23156708 3.1514025 1.1723169 5.8792944 2.671499 7.0942607 -5.7092605 -3.4948626 0.14667371 4.279817 5.8600698 8.014307 -0.045220204 -2.0939078 -0.45722425 -2.369145 -2.7945366 -7.797017 0.19625902 1.299074 2.0793471 8.644562 -1.4054995 0.83509225 1.3319465 4.931108 -0.8981743 13.014204 -3.5907328 6.490744 -4.6769476 -3.2871172 -9.014922 1.9181895 0.12504572 6.571526 3.8973773	L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid is a tripeptide comprising L-alanyl, gamma-D-glutamyl and meso-diaminopimelic acid residues in a linear sequence. It is a conjugate acid of a L-alanyl-gamma-D-glutamyl-meso-diaminopimelate(1-).
10865704	4.517743 12.582438 6.3999352 -14.967018 3.727616 -17.437807 -6.309016 9.555331 -7.184611 8.853668 12.157313 -16.297468 -0.39618817 -2.019936 0.12839355 -8.464703 0.76578546 8.309316 -28.651247 3.4280305 -11.88878 -12.931777 -3.847176 -26.670376 -10.016066 16.361748 3.3046055 18.784994 -10.5262 -12.843961 3.6233876 -10.320371 -1.0671415 14.77185 22.49374 12.362216 -10.720051 28.965784 -3.9240303 13.314288 -7.5642405 -18.037813 -2.2873778 -2.8050086 -19.669172 1.0384121 -5.109457 9.1988535 -2.6171176 20.828089 16.305498 7.5310383 16.210167 10.0943985 14.745986 -13.723595 1.0599489 3.077005 0.8202774 -8.200785 -1.6316212 -23.82965 2.8046935 25.868504 9.617889 0.76758194 0.85940003 -1.4530025 5.6609397 -9.967148 0.9080918 -1.7031643 -12.16015 12.210229 -4.0799565 0.12940778 -9.093292 16.386742 2.3400354 3.9682062 -16.70285 -5.328597 0.5310883 16.24265 5.7780285 -1.8142323 9.247766 5.802119 26.43701 -14.110095 5.257051 10.939971 11.914992 -2.7718406 0.99640065 -3.763987 4.9510107 2.3593261 9.117557 13.468732 14.003337 8.774089 -15.026333 -1.6337799 -11.301324 11.880359 2.042811 5.245219 8.616176 18.185846 -12.9631605 11.859971 -14.746379 -5.755525 8.050685 -5.6207285 -8.53931 11.032215 16.461226 22.332127 27.604145 8.427652 -15.029871 -1.2463483 12.132553 -38.208534 20.014648 25.384375 -5.2190576 16.62205 21.720835 -11.923061 -11.283518 13.252811 22.264938 -5.3469167 10.459444 2.7882526 30.990955 4.584065 -15.328434 2.6881044 4.9751596 11.390969 29.573046 -32.460205 -13.226451 26.916815 -22.43194 2.0945513 9.066865 0.030788794 -17.263874 8.1490345 -10.402649 9.005578 16.07623 23.68686 36.28685 -4.2955294 -26.576427 6.573159 -12.772769 -15.048444 18.638601 2.4611406 21.622032 20.549007 -11.890911 14.127111 9.748119 22.177814 -0.13187425 -0.06609391 -6.349062 -0.09246074 31.644554 14.5180025 -24.98959 -25.355646 -2.6686354 4.6488323 -13.681727 3.1672955 15.219975 7.931006 -2.2999923 -4.001562 11.730669 17.051224 7.2320967 26.75089 -4.788025 -0.1371318 0.71155393 7.4657435 3.4122093 13.38941 12.10566 3.7648776 -10.010441 -1.3276709 8.728502 10.369341 6.1568847 -15.544889 -0.46252304 -0.7885495 1.319274 2.669172 -6.939004 -1.6597358 7.7054615 -20.318415 -1.220254 1.3168495 -12.3952055 -4.318101 18.378292 -10.8495455 -7.5691533 12.395151 -9.464654 12.610401 -35.842297 1.3860492 -15.264513 0.5290036 -10.4299555 16.909698 0.86158425 3.8041139 -8.2572775 -7.8936496 1.4181656 -0.41903913 25.589201 0.029464323 -15.404816 -2.7353125 -4.256861 -7.947927 6.3201356 -6.5182204 10.710606 10.004846 3.15784 -8.408368 -9.002352 17.13013 13.526061 -0.031107694 -4.0261 7.820045 7.2676353 -4.289569 13.77943 -19.165817 -17.250553 -7.2775445 1.4409328 -13.324247 -1.757819 -8.476819 11.350547 -1.7883818 7.199329 -9.722325 19.44296 -7.499591 -10.29503 -7.2264776 0.9084854 4.5096545 7.1293216 29.604666 -7.5260167 -8.436777 18.052006 -5.850478 -9.910018 -0.58352864 -5.1078706 -2.7938843 22.288664 6.549433 -0.53137237 -3.9482539 18.473682 14.579834 16.795206 2.7905235 19.001495 -1.77056 9.121318 -17.033522 9.366689 -1.1587976 10.643488 9.869368	Beta-D-galactosyl-N-[(15Z)-tetracosenoyl]sphingosine is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.
10178	3.8779585 10.702522 0.3029361 -3.38767 0.17154618 -9.608999 -6.1210732 5.581375 -0.10115108 4.6490717 12.576937 -7.627653 1.2860148 2.206227 3.1730242 -2.041386 -4.1567717 -0.75110805 -7.2064395 5.615328 -8.651522 -8.9107 -1.9454353 -5.3074512 -6.9632893 0.3448812 -1.442144 3.5343344 -1.9807248 -6.6869106 -4.732138 -3.7889245 1.383956 3.1572337 1.683702 6.688284 -1.4246719 8.209931 2.0423799 3.96186 -4.561794 -4.935979 -0.20055279 -0.35902476 0.8673912 4.6316824 8.501881 -5.3543353 -5.6489215 -1.0983064 9.804478 -3.8969908 3.8068333 6.205164 3.5322793 -2.4440348 2.2782042 -1.6709934 -7.8666472 1.5675181 2.3658543 0.9662826 0.65639985 -1.2332602 1.308414 4.6056776 6.0492587 4.0431385 -0.06291178 -0.05553154 1.5659213 -6.0378323 1.5132272 2.8054705 -3.6439497 -6.370023 -0.40564716 3.997025 13.211486 -0.90148735 -1.4717146 -9.736617 -3.580514 0.17450345 4.431819 -5.8356366 -1.5973563 2.7988508 3.2815793 4.238164 -0.6004711 -0.044031054 -1.272841 1.1315895 -3.2431269 2.8348136 6.890193 -6.254413 -1.9569192 0.87817216 -1.7946295 0.97736216 -2.1460927 -1.4293399 -5.914145 -1.5260719 1.6241462 -7.118642 6.6712685 -0.6810412 -11.415758 -0.6070439 -1.1439706 1.2098968 1.0194185 -1.1452208 -8.90347 -1.6172087 0.9426548 5.6541343 7.2095056 -1.4068779 -6.719415 -11.07314 7.7143254 -3.6114123 6.381413 6.5734878 -2.10468 1.2529594 -2.55125 -9.211138 -7.293052 4.36248 -0.32034555 4.5404696 4.1806726 -11.946012 7.1843104 1.2362928 5.016122 -0.5430258 -2.6477249 4.6816382 9.718274 -1.6683635 0.82829 11.533289 -0.4768027 -0.7861843 4.5291214 -3.4642556 -5.1204586 -5.1917915 2.2757893 1.2398801 4.9243507 0.7077323 -2.1051927 1.6506796 -4.6665483 1.2097877 -7.9192777 2.0483744 2.4665256 -4.851153 7.7618995 7.2541094 -9.050079 -6.5064445 5.839033 3.3204894 5.8584614 -6.5705066 8.112677 -1.8951253 13.492238 5.7113094 -4.435871 3.2840745 1.591035 0.18016893 -7.194191 -3.0324702 -1.74249 3.1056416 -8.133826 6.9714804 0.47099376 -0.75696146 5.956302 6.777374 -2.394083 -2.877935 -11.92403 -1.588946 2.9762409 -1.7407392 -2.6783829 -0.882723 -6.5792217 -6.7473855 5.9572186 3.6745093 0.1793562 -1.9100977 2.8757157 -2.4143236 3.0006933 7.489295 -4.884995 6.938052 -0.2513101 5.6732745 3.2219033 -4.5427723 -0.46936104 0.8587084 -2.6351542 0.18118066 1.7539237 -4.1831255 -4.5753264 -3.769779 -1.2708637 -3.8694606 16.245344 -9.527451 3.1785564 -8.037523 0.9710767 10.365915 3.3290823 1.4591789 3.2391346 1.9675282 -7.351549 3.9047432 4.751644 2.3600702 4.9228 -6.8671126 -5.5481277 2.4199908 1.7074232 -1.5178211 9.171215 1.9345331 -7.256249 4.5387383 -0.64986026 8.423904 10.861407 -3.608695 -9.307752 -5.692809 6.030331 -7.502652 2.4266565 -10.450383 5.434729 -2.7520227 1.5709088 3.7605598 -4.5137525 -1.7193527 -0.022589535 3.282992 5.7836266 6.056389 2.6114578 2.5502555 8.442259 10.598774 13.22241 -5.7932186 9.330305 0.5199947 4.571904 -2.6173525 -9.131032 -4.6951733 -5.935387 3.4796715 7.0968323 -3.1706374 2.1961124 -1.0166981 1.2198179 0.23087046 10.372867 3.712181 3.279386 -6.648302 9.694744 -0.008983046 -0.17299815 -0.18110049 4.447133 1.3524241	N-methyl-N-picrylnitramine is a nitramine that is methylamine in which one of the hydrogens attached to the nitrogen is substituted by a nitro group while the other is substituted by a 2,4,6-trinitrophenyl group. A yellow crystalline powder, it is a high explosive, capable of being detonated by friction, shock, or a spark. It has a role as an explosive.
16760564	-10.537672 15.405514 -15.072605 2.299044 -9.222813 -18.349365 -9.127797 -1.0857959 -5.6896267 6.8847427 3.629706 -18.00927 1.9414723 19.7209 0.535953 -2.299597 9.803281 5.1242433 -27.980341 12.033461 -16.691616 -12.886961 -7.1652074 -15.60976 -11.718604 2.5579655 -0.69824207 22.801592 -8.135527 -12.884666 -4.4740696 -7.764171 4.793698 15.340082 18.261026 10.068924 -4.545375 -0.93004555 -7.8392696 3.75442 2.522117 5.745696 -1.5430236 -9.898705 -14.0823965 -13.615056 8.138938 5.25279 4.5551143 10.626925 14.218154 -3.1375022 8.9069195 11.384361 -1.7390445 -1.3926225 -2.2713032 -4.7590103 -9.199868 -4.6580176 -3.9147403 1.1860849 1.0343885 17.780893 -10.578371 3.4475577 11.658952 16.691326 3.9339004 -4.4336295 -1.0035406 17.03691 -17.623947 -10.100886 3.1755261 -13.450038 -21.224108 23.801376 16.511272 23.927 -0.3111199 -9.268986 4.914739 21.476515 1.8834171 -5.639348 7.511316 -7.636639 26.212118 -13.007202 -4.734321 -8.387248 1.0994885 6.6108274 -11.206313 15.052869 -1.3575995 3.1964276 -10.879973 -4.9561634 -1.5311886 -14.474518 -21.089603 -5.715473 21.082035 2.5839698 0.67228806 -12.585171 -3.7450387 20.138304 -9.884503 -18.043547 -21.646328 -8.658843 17.48078 -11.2916765 8.418005 5.676896 12.243045 18.932976 6.4566264 -1.2499758 -16.81667 -4.4278545 24.178547 -28.917913 32.234585 14.102619 -1.4139497 18.364948 22.91069 -11.21995 -25.058804 14.287059 30.654737 4.9176717 6.2515583 -2.636484 19.559381 21.870676 -7.208531 -7.139337 -2.863154 19.986195 27.707739 -14.785631 -8.017734 14.085921 -18.06879 -1.4064755 7.225564 -7.089427 -43.83855 7.485127 2.4268913 -10.470794 22.04027 5.857949 14.274163 -25.035683 -13.488443 10.080075 -21.977697 -10.294052 6.972931 -11.741431 30.961607 19.925562 -14.047242 -14.2175865 -7.5061626 16.392454 13.967385 -2.6869395 -1.3045902 -16.534666 12.281473 19.874643 -12.3763 -0.14049906 9.652126 -1.6296315 -15.727263 -9.260346 16.936527 -12.165712 -14.840723 15.101304 9.361472 0.59644926 23.727823 12.914212 9.105323 -9.390182 -6.2811465 4.652394 15.02001 1.2599733 0.34483296 1.5176303 2.604662 -19.07168 12.072524 17.9921 0.6780977 5.849267 6.794381 -12.70413 9.260182 4.101588 8.31653 11.753944 8.392725 -3.300187 18.462292 6.8918467 -1.6100365 -0.44822297 -6.4103847 -4.4789343 10.051558 -22.489271 -11.862451 -2.950259 -28.067152 -6.687264 3.7953048 -5.599362 -5.405048 -3.4236605 2.8123507 15.294958 6.834151 -5.4989867 0.5805839 -4.9513106 5.531369 -2.829363 0.5054083 -7.617185 -1.1793545 -13.6178465 -8.784755 0.45858184 -1.5144069 -10.599085 5.447062 -1.3580724 -7.5636826 1.3223151 21.347198 12.879592 -5.127456 7.296547 -10.044151 6.7817407 18.283148 -17.090782 -1.4147546 -7.4585943 -8.262911 -11.431613 -26.1257 2.2598104 -19.858723 1.181631 5.281536 3.679458 11.567767 6.6251974 1.5298651 -12.008941 -3.3318536 19.546152 16.579884 -10.4753685 9.073846 9.73219 -4.313177 -16.209389 -33.407177 -9.308438 -14.775392 17.19632 15.517515 -13.323569 -5.841975 3.5052505 23.417849 3.0151913 5.5754046 -8.1943655 25.930069 -10.07462 -0.95652115 -16.520355 6.9966655 -5.54995 -1.2640947 11.431953	Microcystin LW is a microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl, L-tryptophanyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has a role as a bacterial metabolite, an environmental contaminant and a xenobiotic.
162780	0.6475891 6.257828 -5.4128284 -2.5135028 -3.1739645 -4.3324785 -5.543333 2.0693963 2.0177503 -1.7619264 8.689014 -9.095391 1.1676686 17.930695 5.468927 -1.7653321 10.409307 0.32005537 -15.246306 4.101407 -1.8248482 -7.3014197 0.6041491 -3.028662 -2.1892047 -0.81254905 -0.93644136 13.775689 -1.3601985 -4.1327467 2.2061608 -3.462346 7.3451686 7.835191 4.8351254 8.443363 2.3172636 2.9448237 1.4985056 -2.6374815 0.09521259 -0.7589172 0.024549335 -12.110442 2.5340884 -3.092722 8.893769 -7.345833 4.8598385 3.865855 5.1793146 -2.73555 5.7659297 7.1313715 1.4727658 4.234099 -7.0452137 -5.07533 -3.3785462 -1.7005062 -0.41755134 -1.9706928 -3.1232626 4.054786 -1.4991386 -1.4169375 2.6993515 6.798323 -0.71547097 2.520397 4.5469203 -1.7579877 -1.5380509 -2.6947591 -1.3512748 -3.819344 -6.526352 10.459003 12.962972 10.406925 0.033426836 -5.374716 1.4032023 1.7630914 -0.3261422 -2.764556 -2.7372653 -5.044693 9.747463 -4.2767706 -4.58043 -2.8673446 2.209988 -1.0544475 -0.23669235 5.335608 2.3201358 4.507627 -3.2708354 -0.10451025 1.5662675 -12.475407 -9.650052 -2.2687428 2.133014 2.2166615 0.92628235 -4.3542438 4.8984284 -2.7898173 -3.7885 -0.101432785 -3.4652977 -3.8534362 5.30244 -2.891568 1.4317093 -1.4819409 2.5880666 7.0348525 5.202184 -0.04217941 -3.4109905 -3.157874 7.360202 -9.862757 9.073011 0.030153573 -5.2545786 3.418006 2.8066769 0.29189712 -10.994297 1.1246305 10.747768 5.1702256 0.33208698 -1.4986923 5.166232 10.765626 -2.6756988 -3.6496046 -5.6944027 4.1761026 7.229072 -7.644891 -3.2430353 3.7334845 -7.512657 -2.1366656 5.5267024 -2.681055 -19.13757 3.1684017 -1.1997821 0.8686465 6.5945 0.7877659 -1.2503732 -7.0050507 -4.1987863 3.6779313 -2.4683688 -4.9019704 7.571651 -2.7332609 8.878114 8.861443 -2.9919157 -5.0324535 -2.1584218 3.755878 6.931062 -4.208387 -0.3363666 -2.2282705 3.4461305 2.1754196 -1.2971288 2.535508 3.1808727 -0.872465 -7.0820236 -6.1619973 1.8476872 -3.9035556 -9.500805 4.306419 2.64465 1.5422788 4.3528194 1.4281756 0.79797804 0.0313493 -4.4598594 -2.0718074 1.4798856 -8.527432 0.3555181 -0.4849005 1.3370932 -7.3267837 3.1231182 4.2031574 -0.7202953 1.2225668 -1.7088782 -4.2777987 7.2269206 1.6387457 -2.8396168 8.007681 2.2502081 -2.2111351 1.9949569 -1.7731181 2.6735463 3.957815 0.6722046 -1.6069841 2.967543 -7.0609293 -6.420713 1.2078485 -4.36526 -3.373303 7.813774 -8.349916 3.8060927 -5.6681123 6.5433645 8.949705 4.7176285 -2.8568292 -0.11465329 -0.5832998 -2.2379344 -0.23661384 -0.008847538 -1.4387833 -0.6450331 -7.4817677 -5.400929 -0.11095251 0.61672956 -0.9485656 4.3287416 1.9802754 -3.8368018 0.16929631 -0.22538668 6.973049 6.0951867 -0.63308454 -2.6457882 -2.595399 5.034102 -3.5440867 1.7078507 -7.3444643 0.20212184 -6.284146 -3.4274974 2.4004838 -8.446976 2.4551911 0.89116794 1.2731986 -0.34231296 4.6376543 4.103207 -4.14626 3.6454532 9.272671 6.2448277 -5.267394 5.6946955 8.914422 1.1851249 -2.3380089 -15.1184845 -4.821464 -8.554522 8.65474 6.0115147 -5.4002266 1.190002 0.82463026 7.0917635 -0.61615884 0.08127113 2.8606865 7.650848 -4.756155 2.4047148 -4.624566 1.6589978 1.6082844 -0.028012965 3.7007897	Pannarin is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by methyl groups at positions 1,6 and 9, chloro group at position 2, hydroxy group at position 3, formyl group at position 4, methoxy group at position 8 and an oxo group at position 11. It is a lichen metabolite isolated from several Psoroma species. It has a role as a lichen metabolite, an apoptosis inducer, an antineoplastic agent and an antimicrobial agent. It is a member of depsidones, an organic heterotricyclic compound, an aldehyde, an organochlorine compound, a member of phenols and an aromatic ether.
6857587	-8.333376 4.019943 -3.4177163 -3.3271396 2.1196828 -16.07492 -14.410333 8.647582 -7.0769773 6.539574 12.694292 -15.685647 2.7270932 15.291667 15.459177 -1.3782203 6.5665236 2.0959907 -18.17881 6.748072 -12.414856 -3.8537912 8.143969 -10.488437 7.524155 1.4654772 -8.495981 15.108726 -8.415826 -9.599254 -3.4640422 -6.1163535 8.853863 7.2638297 -7.0706596 7.1038256 3.4698777 2.5431316 2.4592223 1.977446 -5.4021263 5.8826456 2.2511601 -12.331944 3.64065 -3.3475087 22.226723 -10.9032755 -0.979508 7.41977 10.0611515 -2.0023878 6.8812184 4.9692655 -4.792864 -1.2100933 -15.3869505 -7.7036037 -9.682382 1.6947858 -6.3298917 -0.00019435585 -2.991151 -0.510453 -4.727649 -2.4853947 -1.645354 1.4871273 -2.3523092 5.072933 3.6120431 5.2673373 -0.5142959 1.9504604 -7.0743155 -1.1219018 -8.597917 15.396809 15.068814 15.827257 8.923158 -3.1359353 3.2127006 -5.0827823 -2.1357281 1.1948361 0.3109431 -5.4429264 14.542457 -6.5635967 -4.3903227 -16.462973 -6.3352933 -0.014548883 3.3126125 1.987587 0.27749383 1.5235902 -14.674296 3.1786146 -13.434203 -10.709188 -6.1487393 -1.2491206 4.591187 -1.1828854 2.6096525 -15.630805 6.3859234 -1.0335314 -6.8217864 -4.576602 -5.7561655 -2.2556865 16.659609 -6.1292677 3.8827193 -2.2113113 3.2153852 14.951845 4.1557326 -4.0570235 -8.855266 -4.659175 19.852726 -12.095714 5.5908365 17.31201 -2.3929157 0.60897064 6.911905 3.325587 -14.040118 -6.592782 16.25696 9.95423 -7.7920065 -14.764109 -4.0214057 14.639443 -8.271684 -2.7334225 -3.2035475 9.489844 17.91924 -7.005966 -2.7223191 -2.2130916 -14.553054 4.025552 22.826746 -11.579559 -27.91552 3.7687962 -6.9127126 2.3892279 4.222761 -4.1138344 -3.4030452 -18.161764 2.6126325 -5.8815145 -7.849815 -4.9698515 15.976689 -6.813236 12.663593 4.835122 -3.7481754 -10.549771 -1.9852443 -8.181732 10.890652 -3.3102264 10.875995 -8.1939535 6.2063775 -2.795187 -12.050331 2.312176 18.12974 -0.57688224 -12.753154 -3.6662166 10.302101 2.4707458 -17.3426 6.648001 -9.492296 1.9649429 18.350647 -9.7705965 -1.9505625 -1.3191521 -14.1179085 -7.981656 7.1411095 -0.55387825 -7.566775 -7.4382896 8.025856 -22.52301 6.4900274 4.005235 -4.096916 6.563274 0.3646394 -6.534891 13.160914 8.940576 -2.975608 16.932093 0.85520005 4.418825 12.700051 5.0011196 -2.3731194 9.403441 -5.6056504 -4.8859835 7.421884 -20.425209 -17.875843 -13.896546 -12.636325 2.310315 14.536645 -4.774183 6.035233 -11.35262 6.921029 25.160582 6.70321 -8.776978 -9.184877 -0.17198716 -5.2786016 6.5798974 10.899791 -2.9090564 1.5704701 -13.180836 -9.577384 -0.30378795 -4.042815 -1.7616694 9.755302 1.9521505 -14.099308 5.269056 4.7914734 14.609352 14.457783 -4.4663043 -13.678696 2.4269433 8.063838 -4.2839317 3.1895516 -17.754175 -1.9816082 -7.1398315 -9.907576 13.838775 -17.467075 0.8221535 -7.1867256 0.15939714 1.2704387 13.372156 5.9953575 -7.182516 3.8379729 22.555933 24.414196 -8.670367 8.211092 15.634585 2.5262613 -2.021889 -15.267765 -17.735655 -8.031756 18.573887 9.73295 -8.944406 10.294633 -4.8890185 11.98531 -1.4493148 2.4926183 2.1876347 11.414412 -5.0447125 5.956286 -7.5657086 1.6920947 -1.8882139 2.5798569 6.719885	Nonacene is an acene that consists of nine ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of nonacenes.
136273290	19.08841 57.29945 -9.735635 2.9975834 15.100026 -65.77938 -18.023645 39.431152 34.07708 24.054184 28.907883 -44.11313 -9.993784 58.340046 8.507926 -8.219459 19.73228 1.15301 -91.68154 41.610287 -32.80552 -36.12986 -52.11835 -18.35922 -39.51828 1.7998748 -11.762185 38.752956 -3.41898 -34.39869 3.797069 9.798138 13.997956 28.311392 54.24553 3.9246495 7.6256676 28.121632 2.0760589 -27.852215 -21.260063 22.962267 -5.0562863 -14.10195 -36.591106 -2.6061907 15.973311 2.6049488 4.615516 16.070644 40.860466 -19.263447 19.710491 24.418228 30.01045 -17.689484 -10.936968 -17.299158 -34.346848 -21.738615 11.222884 -11.464947 18.621813 35.694584 -23.786383 -4.172421 3.9403763 18.801563 13.336732 1.7131648 3.7204227 11.704694 -46.585987 14.497141 -2.8606844 5.8217187 -45.990593 44.470955 18.798098 20.889046 -15.264867 -34.097664 11.424716 18.6044 -14.182008 -4.575001 40.9537 13.563347 35.562767 -35.87156 -12.337187 -13.466591 12.784235 0.8013204 -22.0915 2.9334452 29.426098 -14.661669 4.365524 -8.963174 8.855234 3.9522426 -47.923412 -5.668997 25.295183 -4.0732026 20.679943 -12.587193 6.442785 45.322605 -34.05399 -10.493337 -11.164839 -9.591025 57.43123 -15.135669 0.76669675 -1.404108 45.00934 26.722687 41.275764 -8.155334 -79.21173 -6.024393 39.187798 -44.429565 73.8244 30.038889 -10.471727 44.603386 21.396193 12.243211 -56.07773 48.084496 82.63579 6.525671 35.499252 3.1652844 43.44654 53.09529 10.700046 -13.022092 8.398361 30.357435 69.64433 -15.314086 -19.933023 71.04429 -52.59748 10.590482 49.275333 6.0707874 -76.75173 -7.7570024 -15.70508 21.060883 61.127823 44.753338 41.577686 -33.411808 -28.051874 -13.3148985 -73.52283 -13.649865 7.889799 -38.50347 93.746376 26.556166 -28.653553 -13.804106 18.801222 -1.1917068 43.524357 -24.217422 8.733254 -11.304122 43.795494 9.594217 24.626665 25.53477 -8.995073 0.73516905 -7.7356777 -14.649433 39.939346 -13.189414 2.20172 -18.377365 6.787675 -23.488245 47.073826 6.7096257 3.2602408 -8.355474 -18.924473 28.552114 -3.3609276 -21.626787 -16.74822 -0.5131125 -3.6326716 -30.006811 27.37414 33.31652 29.689756 19.365671 7.795941 -30.109795 27.933327 28.957321 18.070969 18.211126 -8.262956 32.36624 -1.1880729 34.552357 11.842486 24.69715 6.653836 -18.881653 -12.395488 -70.37902 -19.027987 10.358145 -33.189785 -37.278732 -19.682955 -22.48853 16.536936 -21.455526 3.7671402 27.123508 2.0430262 7.3651934 -15.870759 5.095559 42.493702 -4.354729 -3.091279 -18.680576 9.698853 -31.142948 -21.676832 -2.2360396 18.559816 -9.971245 8.657289 -21.089846 -1.1433848 -8.617867 28.153791 21.645786 15.094438 2.9607463 3.4585505 37.863888 -5.0005174 -61.51132 -18.406584 -8.875261 -17.796587 -10.636878 -17.350101 14.287718 1.1010976 -17.535334 9.240788 3.8500097 3.4417546 3.6461828 5.917033 24.431503 23.435354 -21.463575 60.055267 16.594992 18.581812 -37.579426 -2.5985546 6.8805933 17.137726 -36.8405 -13.110907 5.4437313 13.630667 -44.897877 -5.2684555 -25.161392 13.338697 -18.20319 1.4517102 -23.672607 50.956074 -17.301434 4.5449347 -33.134212 -15.171482 8.286914 -0.9150399 18.089499	Poly[d(G)].poly[d(C)] is a double-stranded DNA polynucleotide consisting of a strand of deoxyguanosine residues with a complementary strand of deoxycytidine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly(deoxyguanylic acid) and a poly(deoxycytidylic acid).
5460417	-0.0027537942 11.881642 -8.628259 -3.750324 -8.690676 -1.9449034 -7.0415616 4.1022997 -1.3314677 -0.60257834 5.476996 -12.572259 10.333164 26.981352 2.0240254 -8.066979 10.9994755 4.6261315 -19.3388 4.6226907 -3.1424243 -6.7312145 -1.2629378 -13.283692 -5.989959 -0.6028165 2.2986014 13.647317 -8.238907 -8.631096 -4.6526194 -2.6545718 5.048488 11.86983 10.09481 12.683513 1.4463885 7.376122 -0.5255927 0.8456682 3.9936922 -4.146936 -0.8893423 -15.394724 -8.383211 -1.3946813 3.1646194 -0.02711606 4.3339763 1.7451601 9.926563 -2.8770084 6.1063724 14.4017105 -0.6165588 -3.2585316 -2.5926366 -10.593558 -3.140713 -0.9696374 -1.7758937 -1.9889625 -4.459206 12.650789 -1.71614 1.8768394 0.812133 11.2149315 2.7359955 -5.506647 8.964861 4.712143 -13.536602 -9.605622 -1.869209 -4.729658 -12.338662 15.543925 17.826527 15.623022 3.67461 -9.3888855 7.7012687 13.017679 -0.81629235 0.47825733 1.9135633 -1.5704483 11.538709 -11.568488 -8.495685 3.6789727 9.014791 -2.5061579 -6.6998787 9.233688 2.6893148 2.2371764 -3.5061154 1.0634186 4.415061 -15.910211 -16.191952 -6.2526903 2.2064638 3.4629993 7.2232885 -4.1845794 1.4549742 3.3744497 -3.3994367 -2.0517237 -16.649717 -11.825852 2.5879126 -3.4587996 3.5094037 -1.743507 4.63299 14.900254 10.288947 -2.6063182 -10.875554 -5.3821797 12.00826 -19.09253 17.943401 1.3623388 1.0808264 11.010988 14.1503105 -9.854533 -16.796347 -0.5116174 22.27887 1.5825123 3.5782788 0.8728496 19.477951 18.006758 -5.236357 -4.398714 -3.4315417 10.864323 12.474238 -11.219055 -6.0690923 8.837213 -11.488142 0.9004892 2.9047525 -1.8448182 -38.132504 3.390153 -2.3234596 -8.625758 10.496709 10.489879 8.91542 -15.638941 -7.3907423 10.800591 -7.7985306 -7.514258 10.109377 -4.511459 9.707516 13.216994 -2.0074725 0.27167088 -3.9601882 6.302136 7.3025026 -2.431217 -0.4088405 -1.9286053 11.41712 4.8103724 3.921558 7.5022707 5.649811 -5.2132654 -8.860038 -9.431295 8.453803 -12.287283 -17.988419 10.073757 6.331272 1.1013997 16.390972 14.3228855 -0.29348233 -6.102908 -3.7695272 3.2943177 7.208327 -6.0852146 3.6498358 -0.21470113 -1.4305599 -8.3938675 3.8797708 6.2398596 -4.5252366 2.319605 2.4133508 -12.85307 11.050838 0.043724284 3.1999867 16.67682 12.977167 -2.121553 13.766802 -3.1351216 3.8735812 2.1987488 3.24083 -0.20464785 -0.14846258 -9.58372 -9.760017 3.9930077 -21.395071 -3.8642032 8.507047 -11.96351 1.4720188 -9.5657835 3.8325925 9.368086 6.4481363 -12.522548 3.4617321 -2.700005 7.1415577 -2.4520032 2.7627184 -2.934744 3.9722426 -9.659318 -7.9589415 -4.5701785 -1.4474748 -4.581471 6.664207 3.8796566 -1.5806979 2.6632833 12.24508 5.7576056 -1.6151952 3.340101 -0.94451284 -1.2521272 15.087051 -8.259351 -3.9733918 -14.350641 2.5461938 -11.576064 -13.806085 2.2264686 -14.755556 8.994062 6.5370855 -1.7729955 3.8078992 2.7209868 -1.7649518 -0.2848995 9.05102 12.477143 -1.2243277 -3.1901765 4.9164357 12.640116 0.93040955 -11.046945 -19.099802 -2.45405 -8.920054 5.7318544 7.793335 -3.548406 -1.604324 2.0149589 13.329821 -2.3560238 2.4663675 3.0537367 12.116916 -4.5872507 2.9931974 -5.0638905 6.0361996 2.3137574 0.60831684 6.1537476	Phycocyanobilin is a bilin that consists of 8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin bearing two oxo substituents at positions 1 and 19. It has a role as a phytochrome chromophore.
50993827	-3.4525938 3.4634953 -1.3900598 -1.6620429 0.9002882 -7.6278653 -5.927533 0.012641668 -1.0906087 1.9275157 6.7962565 -7.398068 0.5585911 12.226636 6.3865495 1.2341578 3.9281034 0.35714197 -11.005527 6.550234 -2.3576825 -4.11071 -0.6808262 -6.2006383 -1.1977257 0.6797175 -1.8150576 9.573283 -0.49521992 -1.7013564 3.2728941 -2.1014538 5.032049 5.484417 1.5558121 2.9560375 0.07285338 2.796634 -0.81056654 -2.7813075 -4.061123 4.026647 1.102359 -4.6896667 2.886852 -7.046189 7.5577326 -4.848925 0.8052938 6.4191628 6.0349393 -2.8020306 4.681558 2.2892704 0.6917117 2.0581038 -5.8980265 -1.8085209 -4.1773143 -1.1679233 -2.2726204 -2.2061362 -4.7970037 4.328081 0.2698693 -3.5106626 1.467143 1.6015016 -0.15062031 1.513725 1.0025957 1.203398 0.07774395 2.3329668 -0.6160365 -3.5065906 -9.002481 10.068192 6.9272475 5.221117 0.8203557 -4.2072606 0.42613453 -0.46909243 0.5337218 -2.857836 -0.30540133 -4.988793 10.942771 -3.1507623 -2.1498563 -5.711565 0.17670663 0.3231388 0.8249885 1.4831507 2.254003 0.8774594 -3.4486346 -1.5592742 0.86024725 -7.2420807 -7.8786626 -2.7343836 6.5045967 3.2433565 -0.9269435 -7.022547 2.448542 2.6747582 -3.9010923 -2.7422624 -2.8111405 -2.1072493 9.053842 -4.949068 1.760737 0.122084394 2.6850858 4.4146824 3.6868513 0.69244903 -4.0769515 -0.9301735 8.762289 -9.913012 6.5685415 6.1702433 -4.9085684 2.3228374 1.3820791 2.0736744 -8.375165 1.4078708 9.259064 6.7851796 -0.109634325 -2.5574675 3.6313717 6.8568597 -3.3561606 -0.250357 -1.0438169 2.7634115 8.692476 -6.65479 -1.8962855 0.7555238 -6.9364285 2.9122396 7.119794 -2.8167553 -11.892365 2.6350756 -1.748817 3.2885463 7.106321 -0.3102119 2.0714111 -7.829809 -5.552168 -0.23065768 -2.4540963 -2.3563972 6.296832 -2.4538002 10.876445 5.5378537 -4.5635967 -4.8581023 0.9505883 1.8632466 5.9425526 -1.817993 1.7055895 -3.0641685 3.3528755 3.190215 -4.7312274 2.9461124 2.7848747 -0.015557125 -8.404293 -3.1868603 3.7182207 -2.2526844 -4.160494 0.45419458 -0.25236428 1.2162721 3.8262234 -3.05552 1.5790579 0.116078526 -4.6707377 -0.32282245 3.8886654 -2.9835978 0.37587926 0.0025243163 3.151721 -5.988484 2.6430535 3.9542866 1.9239203 0.21039867 -2.4767518 -0.91400343 4.3798223 3.4439359 -1.5540838 4.0363927 0.19843285 -2.9084406 3.3938308 2.9124434 -1.0245024 3.686235 -0.27170503 -3.532364 5.319281 -9.240981 -6.2013044 -0.7600903 -5.1615334 -3.0673015 5.0155025 -1.5545367 0.96589667 -3.7785423 3.8568506 8.157208 2.7041602 -1.8570803 -2.993845 0.84473896 -2.6750233 1.4583616 -1.8053565 -2.4037516 -0.90466285 -5.198845 -4.190734 0.5530906 0.6613662 -2.0343556 3.6211438 -0.5338123 -3.0607734 0.063007995 0.8134497 6.739751 3.575221 1.7873998 -3.4463944 0.30533433 2.3898447 -6.12265 -0.80096287 -3.8705766 -3.4316268 -4.5820613 -4.603063 3.031559 -7.474699 -1.5490097 -2.2814777 1.3674755 0.2498563 4.7648473 2.1546624 -4.4259744 0.41920322 8.088321 10.640442 -3.6153302 4.107869 4.815511 2.1639163 0.38769984 -9.725049 -7.32384 -6.0194097 7.678074 5.7387557 -5.7087555 2.2936883 -2.0827668 7.264984 0.72570705 -0.18407005 0.53031355 9.03303 -2.2423854 2.9136362 -5.312324 1.3078637 -3.264879 1.7895705 6.270267	(3S,4R)-4' hydroxy-6,3' dimethoxyisoflavan-4-ol is a methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 6 and 3' and hydroxy groups at positions 4 and 4'. It has been isolated from Taxus yunnanensis and exhibits inhibitory activity against CYP3A4. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a (S)-isoflavan.
86290108	-0.61986446 9.309812 -3.2915068 -3.1039171 2.2183387 -9.208277 -13.310557 2.5866683 -1.8777254 1.5383754 9.561203 -7.066421 -0.51791203 9.562824 3.9318564 1.0389308 2.395135 1.5045235 -11.480977 7.0152097 -9.211684 -1.9450622 -2.1523566 -6.245111 -0.9433919 1.8981302 -4.127585 9.4612255 -0.51303947 -5.0377436 -1.5790838 -3.593928 7.0573893 5.1596045 0.756182 4.5666003 4.253482 3.333975 0.9440018 -1.5692755 -6.64414 -2.2574308 3.7518868 -4.3772535 -1.1066647 -3.4690979 9.34195 -8.33368 -2.3668175 1.3867625 7.168491 -1.1218026 7.5186434 3.5654488 0.6630744 3.240977 -4.905623 -3.319455 -7.6468997 -0.15876368 -0.018978864 -0.23596084 -0.48039556 2.4564478 -0.21462354 1.1883646 0.5742503 3.2564638 -1.9424568 2.9426062 1.0951884 4.003462 0.95234716 -1.4249202 -1.5831032 -3.0264297 -3.4408557 7.2056975 11.807622 6.924041 3.2605824 -4.7894607 0.2983744 0.7908298 -1.0304158 -4.5302367 1.3216906 -0.83572066 11.591899 -2.506433 -0.9651012 -7.6595907 -1.3645833 1.4397582 -1.7676293 3.8526108 -3.0592365 1.1318034 -7.7130623 -0.39717454 -0.46989542 -4.7723 -7.6643276 -2.6667042 3.450541 0.21713345 -0.6672671 -4.8312154 1.7709647 3.9322782 -4.490546 -6.68321 -0.8639883 -3.6668048 7.746858 -5.203627 1.2788413 1.657439 2.5797348 6.201894 4.965584 -3.6669474 -7.0696 -3.141055 9.889303 -6.465255 8.223835 5.6049614 0.3013023 3.3510935 1.4352562 -0.9297356 -10.919239 4.1121807 9.695016 6.9466524 1.6429018 -5.4467125 4.441516 6.259339 0.58330876 -0.12587619 2.235239 3.46149 8.83129 -8.197394 -3.579373 6.4834185 -7.675735 1.7225268 8.472284 -5.5402713 -11.681685 -1.0681155 0.023447081 0.12174529 7.7597914 -1.1600114 -1.1681434 -6.6275716 -1.159954 -0.93320274 -9.458851 -3.1882625 1.7520884 -7.0475764 14.299485 4.8677893 -4.540678 -4.385104 -2.682608 -2.8259485 9.069761 -4.9271507 5.616041 -5.4202094 3.4665637 -0.98567975 -4.570856 3.3293183 5.790492 1.3080915 -6.733772 -4.116331 7.209016 -0.14814407 -8.6309185 3.7355757 -3.329334 -0.65975964 12.351135 0.046688396 -0.40906057 -2.8176816 -8.980365 -2.4205809 3.667185 -4.827696 -2.0981946 -2.0803695 5.4269576 -10.739825 5.656735 3.0950785 1.534091 2.6220393 0.24402979 -3.3255234 6.510468 4.1841908 -3.5376968 8.840106 3.037086 4.384777 5.8668714 0.75051916 -1.6216633 0.7923405 -4.6627045 -1.9560906 7.3384585 -14.170393 -7.1554513 -4.4893007 -4.77979 -2.8632889 8.046415 -9.453973 3.432084 -6.9647555 4.115635 9.584381 5.647107 0.83392805 -1.7689517 1.653402 -1.9321766 3.2992895 -0.24938393 1.4034672 0.25327212 -11.20674 -7.493336 3.6720362 -2.4308646 -2.449683 8.756015 1.6671898 -7.173125 -0.30303022 2.3905418 10.116997 8.267082 -2.6683085 -6.323624 -1.4397899 6.1312127 -6.201301 0.39481035 -7.9128585 -1.437978 0.3813719 -3.7643445 5.217399 -10.882984 -5.1539774 -3.410315 1.3935962 2.4635017 6.7734084 3.0352473 -2.7450073 3.4277205 12.286409 14.991423 -7.992806 6.0966964 4.394124 -4.709976 -2.0303824 -10.208032 -9.346188 -6.6301327 7.028485 4.6113906 -4.0877666 2.3869233 -3.9703228 3.3749895 -0.7593503 3.5537558 3.872383 6.0903716 -6.168019 6.0761566 -2.8437994 1.6361829 0.7039574 1.1864538 3.247777	(S)-eberconazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-eberconazole and nitric acid. It contains a (S)-eberconazole(1+). It is an enantiomer of a (R)-eberconazole nitrate.
3826051	0.11637093 0.11997403 -0.11156532 -0.012885267 -1.0015328 0.28453076 0.49247456 0.22061971 0.07863106 0.19217712 0.56263745 -0.15450247 0.077398255 0.18935585 0.25549272 -0.5691792 -0.21340927 -0.32352182 -0.40760684 0.2757104 -0.7073171 -0.36041552 -0.44637287 -0.14561227 -0.61045974 -0.14770812 -0.18749127 0.2931257 0.060468074 -0.831015 -0.3680587 -0.1742525 0.12063953 0.3786666 0.52630115 0.026549518 -0.09555198 -0.08098638 0.31019664 0.005031809 -0.31423584 0.029277474 0.16072166 -0.30297655 0.08004153 0.302536 0.5365233 -0.31696394 -0.15548566 -0.056316555 0.59268355 -0.34483883 0.26559746 0.31788445 0.376473 0.20118731 0.0502266 -0.5210981 -0.13799535 0.074922994 0.09344227 -0.04509394 0.06438537 0.14119637 -0.12872083 0.10219431 0.5174835 0.04993838 -0.14722444 -0.528987 -0.09717405 -0.053787805 -0.55863005 -0.32135746 -0.23854434 -0.19869357 -0.42511103 0.17918834 0.026937403 0.050651345 -0.2290373 -0.3482283 -0.33162308 0.10017513 0.002836872 -0.13494256 0.11679259 -0.08026452 0.43554673 -0.13222775 -0.1352116 0.014341433 -0.07049017 -0.17376815 -0.047789805 0.20051569 0.6721364 -0.023919508 0.10060169 -0.08613191 0.27443096 -0.34456402 -0.004170738 -0.007889397 -0.2731747 0.05029722 0.19051947 -0.2280872 0.046810865 0.15123218 -0.2931738 0.010943763 -0.17877777 -0.23963347 0.13183492 0.36829117 0.052174535 -0.4453439 0.22212654 0.12389511 0.07729663 -0.13048437 -0.1857715 0.2649179 -0.20442913 -0.38227442 0.18064262 0.41830206 0.3731426 0.17432967 0.28261375 -0.28783596 -0.54078484 -0.11009899 -0.19253992 0.24256244 0.30537733 -0.07694951 0.43744528 0.17218962 0.043369323 0.46932292 -0.25796127 0.1393365 0.6754883 -0.4793991 -0.39918122 0.6485495 0.22882213 -0.04155636 -0.01472275 -0.1558775 -0.4478205 -0.037144333 0.15558484 0.05714172 -0.10558644 0.051477574 -0.07144965 -0.027301222 -0.12707502 0.18922743 -0.11940311 0.07758388 0.0076833386 -0.8012264 0.73715544 0.50071263 -0.57796204 0.5078877 0.35779145 0.29661793 -0.10801463 0.2402978 0.16987972 -0.38826835 0.109612405 0.4382229 0.6262921 -0.24508645 0.14504403 0.11223766 -0.25585288 -0.12907171 -0.45415774 0.044807244 -0.7148747 0.48342854 0.14581631 0.22967118 0.26040256 0.62052894 -0.019682681 0.0078132 -0.10093436 -0.38109875 0.06366648 -0.077176146 0.24888626 0.09502791 -0.092949085 0.02422902 0.47946805 0.5520065 -0.019818276 0.018336892 -0.13492073 -0.09790072 0.1526416 0.062244333 -0.13972819 0.09386892 0.046357937 -0.06706334 0.4722827 -0.27772588 -0.11403167 0.27571926 -0.0061136484 0.60064113 0.3928792 -0.3617715 -0.14736795 0.15966192 -0.45631322 -0.06711748 0.2717394 -0.4811567 -0.10036819 -0.030144285 0.26168674 0.5817725 0.1783255 -0.1199462 0.19969612 -0.16755372 -0.21372247 0.03271074 0.3575454 -0.15852036 0.38068599 -0.47593737 -0.18713453 0.28523895 -0.10522957 0.02284111 0.4047071 0.19729616 -0.32620245 -0.15428886 -0.03630607 -0.18207498 0.4576217 0.18546526 -0.03668046 0.085499465 -0.03197521 -0.16922754 0.089986935 -0.41184402 0.03602551 0.22781166 -0.46405053 0.044640176 -0.15829429 0.037230104 0.01250878 -0.06281792 0.53711134 0.023707666 -0.17740214 0.05267456 0.428022 0.4460568 0.34277326 -0.57892114 0.48224056 0.13644056 -0.022936366 -0.10433573 -0.19369212 -0.25478342 -0.47272962 0.41376716 0.6050336 -0.381307 -0.18651326 0.031065132 0.0107124 0.38736257 0.6868904 0.08141547 0.21616125 -0.39418224 0.20374852 -0.35718247 -0.07191666 0.34308952 -0.018260233 -0.2055678	Methoxide is an organic anion that is the conjugate base of methanol. It has a role as a human metabolite. It is a conjugate base of a methanol.
25246139	14.136803 37.363026 17.131746 -34.8082 1.9339113 -54.544876 -9.485152 27.68609 -5.566249 22.041502 29.509068 -40.41958 -8.421226 -7.8410234 -4.146068 -20.877645 4.6336417 13.1731415 -70.96189 20.909008 -39.05227 -47.123497 -18.812613 -58.966637 -25.475298 32.59421 11.1791115 48.287846 -24.867039 -35.296925 7.1214557 -32.839775 -7.278338 38.687122 54.6212 24.374056 -24.27391 73.93024 -10.426055 31.892746 -32.809456 -21.637173 0.70554125 -12.621637 -49.43388 -1.596485 -10.00617 22.039833 -12.990636 52.20991 49.88851 9.48099 38.5817 26.802301 40.128086 -25.58918 5.941875 11.303857 -9.947609 -16.944464 7.354877 -56.543724 9.625278 67.244385 14.976327 3.4703145 12.970635 -2.2479715 21.070677 -18.890842 -1.601162 2.6545346 -44.13051 29.409145 -10.438183 -2.4571972 -32.82845 41.263935 7.2878313 16.218689 -47.29045 -24.290081 -6.1223445 29.908443 19.553413 -13.27896 30.201458 22.16627 64.7976 -24.481653 9.458962 24.57815 18.2593 3.2580364 -6.3976574 0.26226488 26.893166 -3.330557 18.544323 18.488941 40.662933 16.565914 -43.277447 -11.243785 -26.69826 21.878407 0.22988206 0.6084508 14.630837 52.56139 -35.673367 22.42145 -29.6204 -3.949008 34.18688 -10.642627 -14.875657 21.509853 44.813744 43.00602 59.578365 16.157476 -51.800674 -11.014712 29.469143 -85.68221 56.740845 65.27916 -11.480673 39.660255 49.603558 -16.568604 -45.513634 46.075882 63.983532 -7.7486157 25.937307 7.135792 83.15745 18.911388 -33.782272 0.21042308 0.33335593 30.595568 77.22384 -78.32558 -23.835354 69.7949 -44.095764 9.032091 20.627789 11.739072 -48.562366 11.013824 -14.570934 26.213884 56.35032 62.30909 85.82407 -10.502725 -68.8227 8.861538 -40.460823 -32.504333 33.81135 -9.436232 68.607155 44.564987 -45.8801 29.894922 29.802052 54.47749 9.282196 0.32773167 -16.840034 -1.464679 82.018364 46.562855 -46.87175 -57.20529 -6.3036737 6.860579 -38.336708 10.184297 31.205997 14.581883 -10.089583 -2.6841931 34.406807 37.53569 24.959959 67.96722 -3.6537552 6.544969 -4.375648 14.780216 19.01413 28.338192 19.69947 8.08402 -34.67645 -6.7921176 27.36096 39.721397 21.108698 -27.695341 8.8723345 0.6330064 8.831746 24.980715 -9.824971 -10.310546 7.2354727 -37.631794 -5.7780375 5.5530386 -33.170036 -11.789565 47.91768 -17.301662 -16.069818 25.00341 -26.597828 39.36974 -86.30517 -7.546384 -33.95056 12.630518 -25.50167 36.790462 5.0347037 18.69612 -18.752123 -23.619473 10.483392 2.50218 66.496605 -2.2315593 -40.271664 -12.2331705 -0.7125542 -10.449174 11.340125 -16.677116 34.318287 10.042356 7.2475185 -16.398304 -23.09995 23.962044 36.459328 3.3380308 -14.238799 14.868554 11.494866 2.8634346 28.844334 -50.857914 -30.28469 -10.00934 -1.1596904 -32.416267 5.8350043 -20.941647 31.92801 -6.4600034 9.552732 -17.245712 48.336887 -21.241383 -14.720627 -9.790757 9.591385 10.631948 34.126938 60.97073 -17.726486 -34.123672 34.280724 -7.3864512 -20.317247 -8.155739 -13.774587 -4.8973327 48.110085 2.330075 -1.0157424 -15.703793 36.990314 17.284506 49.368076 -3.6012769 56.629276 -10.897779 16.676208 -62.691376 11.750566 -6.993399 30.704353 34.33399	(KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl-myristoyl)-lipid A; major species at pH 7.3. It is a conjugate base of a (KDO)2-(palmitoleoyl-myristoyl)-lipid A.
71728339	3.4139419 13.178524 3.8526926 -3.2140539 -9.759897 -35.791687 -1.4966874 -0.36459795 23.911308 18.52884 12.033526 -15.157665 -18.20053 29.397049 15.304913 -7.2024593 28.109007 -14.317355 -52.889156 23.890465 -16.549448 -38.471096 -24.148218 -7.651423 -27.355145 3.8402436 1.0426053 31.518686 -0.99278736 -16.221964 4.9701204 -1.6991754 2.7904763 24.653202 40.046375 0.322443 -7.647917 22.66135 -6.6037736 -0.9035809 -24.22174 11.162843 14.235759 -5.040667 -7.0942187 -4.2803683 3.4591165 5.577841 -5.942034 37.33851 20.028439 -13.104276 24.516676 3.4590673 24.661287 17.795715 -11.3045225 21.116777 -10.29298 -4.996301 17.943274 -22.532854 -5.2980185 27.917091 -14.653651 -6.943289 13.106239 13.437146 4.7386823 -14.936911 -8.51177 5.99351 -24.875906 8.98282 6.5393915 -16.112999 -29.315693 34.31365 7.314802 13.806143 -16.662525 -11.993819 -6.3214602 15.199123 9.92545 -12.063423 15.171923 -0.7525712 28.177765 -9.94004 3.6433508 -3.0404518 -7.044951 5.970913 -5.388951 1.147017 16.84919 9.116799 -3.8720655 -8.0583315 13.977532 -13.818111 -27.71059 2.1814153 22.452913 14.739133 -9.186183 -12.319545 -1.8180832 19.33852 -25.790165 15.794848 7.980947 -7.55641 31.16661 -16.920446 -7.276547 3.582378 22.012682 24.321878 20.157187 9.2168865 -23.001669 -10.857167 19.814905 -47.68712 37.943176 15.391138 -23.289968 23.715815 2.6724153 2.8023934 -29.189959 27.901346 43.51308 14.721038 16.66637 -0.5666607 33.217113 30.843807 -23.56796 -0.8943919 5.1926885 9.406355 38.74548 -21.584799 -22.594696 31.172338 -24.111818 1.292034 9.703176 0.015328815 -22.560823 8.645394 4.022081 10.495972 32.559685 20.201395 37.853374 -11.571372 -32.567513 6.5773973 -20.31444 -3.0365791 -5.3872323 -3.591142 58.638763 16.917654 -29.238 -7.5584006 20.382057 28.461454 12.033889 -1.9118208 -7.9968834 -3.9301736 19.420311 28.624 -8.319736 1.1327264 -20.163517 10.705883 -27.50544 -1.6134217 7.4948316 -4.9932213 -4.0517483 -5.44516 8.789257 0.9599366 17.714905 15.815837 9.536085 5.1228685 9.849711 10.416163 14.628735 -3.2279425 4.2496233 8.512591 2.5069735 -3.2852068 16.916962 34.611618 12.44282 5.8994975 2.6469355 0.19260173 5.0830207 21.240887 2.3851185 -4.939325 -20.987507 -16.4499 -3.6224775 13.56191 -2.0734043 -1.3889723 7.342966 -4.331872 3.0579846 -12.496252 -7.41642 14.480201 -8.327987 -28.834713 -16.437246 9.2440815 12.948358 12.809246 3.513867 10.709528 10.811619 -0.5192562 -1.713887 5.4126906 22.740677 -1.5257162 -26.34818 -23.196684 -10.91884 -3.086144 -9.035388 0.49201465 6.131739 1.9421654 4.619126 -5.102665 -11.484323 -12.994242 6.8835864 10.283038 -10.578818 11.233553 6.553857 21.99282 4.455646 -28.673145 -4.893391 8.239108 -20.701082 -6.15957 -1.9372063 -1.6401801 -1.055441 -15.361471 12.467232 6.925817 20.148031 -3.9008665 4.878672 -5.3778563 -1.8397889 17.585867 36.363674 17.574608 -4.7862377 -5.582754 7.877424 1.2428921 -16.184961 -11.283117 -4.0951266 5.4898796 18.705214 -22.329388 -22.88057 -8.370264 32.85702 13.045175 16.35845 -10.833328 47.956253 -0.92490995 0.53015476 -39.128403 -1.4502444 -7.7388415 18.296144 13.973119	Holothurin A3 is an organic sodium salt that is a monosodium salt of holothurin A3 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It contains a holothurin A3(1-).
66265	-1.4261153 3.3618662 -0.7240146 -2.3216429 2.0426137 -1.9436333 -6.658926 -0.15731189 -5.445977 3.3664048 6.7367964 -4.058408 -0.49144894 6.0947113 -0.49725443 0.040070355 3.62492 -2.202371 -7.2114806 4.3033338 -8.995544 -0.5721612 1.6079481 -5.201739 -2.697033 0.41889197 1.1901455 4.686915 0.32578915 -1.807523 -1.3629831 0.18863593 1.4774606 4.469757 -0.5258132 3.010573 6.226918 1.3214265 -1.5302578 0.3227628 -2.8236892 -1.6112005 -0.6078171 -3.0718975 -4.2678995 -3.5389385 5.0917983 -3.0216525 1.189534 2.7981179 4.019104 3.982699 3.516951 -0.004903525 -0.7774692 1.105907 1.5749382 -3.84009 -3.6826384 -1.8035289 1.4074969 -1.0110586 2.2427058 1.9112422 1.0833882 1.5070907 2.0185978 0.05242363 1.6070341 1.6379701 -2.7304108 3.2132587 -1.6482794 1.3102696 -2.723084 -1.3090248 0.062055282 2.6465762 5.583397 1.34004 3.418798 -0.46931097 -0.0051504094 0.4500782 2.2796204 -3.0873845 2.1668403 -0.002327554 8.258689 0.06921464 -4.196882 -6.181477 0.8050417 0.16614601 0.9179668 2.164871 1.9857239 1.0048846 -3.3818662 3.1631312 1.5985023 -1.0094922 0.020918027 -1.3050768 -1.2936406 2.6722229 0.26560825 1.3765447 0.91866136 3.6733851 -4.829002 -3.4147592 -3.1186416 -2.115546 -0.3225022 -3.3290448 -1.4333503 2.4007392 -0.0345473 2.7707558 3.7807174 -3.0004966 -4.0765147 -0.9370167 2.72016 -5.507388 6.1048493 6.4920697 0.7700625 3.0581727 6.1251593 -2.64367 -7.931184 4.983541 3.6202018 3.0101197 -1.6773386 -3.2659352 2.4517393 1.0447072 -2.1575875 1.217046 2.0960739 5.423632 7.033351 -9.958188 -2.227638 3.5313203 -5.9447575 2.9054737 2.6673868 -5.4772105 -5.4640036 4.3870325 -2.4690096 -2.1552098 3.0105858 3.6902976 1.7107637 -3.8429255 -0.47483367 -0.85408217 -3.0366044 -2.9506526 1.1112585 -1.4280626 7.5353193 1.0116818 -2.1278548 -2.2834067 -1.9336126 1.3252099 5.582006 0.055665106 4.3462973 -5.8240066 7.2390356 1.7140675 -5.890723 -1.9471111 7.751117 1.4486246 -1.9101337 -0.84531796 6.609704 1.2539148 -5.2870507 2.5574992 1.816364 3.428385 7.8768296 2.1054435 -0.85962397 -5.7888684 -0.89605457 -1.6112984 0.95162773 -0.01591301 -1.060412 2.3217452 1.7509546 -2.997865 1.0232345 1.6920129 -1.5964057 1.1760477 -2.3781633 -1.7727968 3.8626697 2.2293103 -2.6771882 3.7432919 1.5692489 2.384752 3.9059498 3.3778532 -4.1887436 3.4689791 -4.0096116 -1.8957462 3.3208625 -5.314003 -5.198438 -3.7280955 -5.8864946 0.10018617 2.5607092 -0.5130786 0.7326089 -0.29125285 2.3979206 8.97549 1.0754129 -3.0967033 0.50366247 2.4969902 -0.9356516 2.3888075 2.074438 0.012493163 0.78794265 -0.25208664 0.5872489 3.2615447 0.6869453 -0.529437 3.8629375 1.1841309 -5.6711254 1.6707114 1.625114 7.233282 6.536756 -0.32343346 -6.526939 -0.328367 3.2723544 -4.2705507 0.90133756 -3.0744116 -0.67073745 1.2481763 -3.9312398 0.8333273 -3.4376907 -1.2838724 1.134711 -0.1801895 2.584685 2.4796808 2.3641624 -2.4389508 2.513303 3.3900023 11.005443 -4.5102997 2.2573876 3.018284 0.21913011 -1.3464015 -6.9644446 -2.5173333 -6.3960023 5.75717 5.602499 -0.17044614 0.09794082 -3.8532856 1.7043232 1.5575536 4.2939167 3.236907 5.4787416 -4.2433615 1.8065981 -6.4900885 -0.5462409 5.201283 0.4703569 3.0924797	(S)-fenfluramine is the S-enantiomer of fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike fenfluramine it does not possess catecholamine agonist activity. It was formerly given by mouth as the hydrochloride in the treatment of obesity, but, like fenfluramine, was withdrawn wolrdwide following reports of valvular heart defects. It has a role as an appetite depressant, a serotonergic agonist and a serotonin uptake inhibitor. It is an enantiomer of a (R)-fenfluramine.
2258306	-1.5965614 9.435596 -7.8227196 -2.1021507 -1.2003541 -5.833204 -8.36437 5.0354857 -6.137227 4.9910674 8.919148 -10.269308 4.529183 12.951036 4.6845546 -4.233002 4.908536 3.1563644 -13.458846 4.575285 -4.9178486 -2.327187 0.5156895 -7.392891 -0.25788522 -2.9509983 0.33245078 9.013158 -3.1685078 -10.12663 -0.5796753 -0.54305834 1.5075865 6.831028 5.1668243 6.63851 2.250944 2.5088906 -0.7346213 -0.7765296 0.4467475 2.6451223 4.3963146 -6.518982 -3.431611 -0.84834415 8.060683 -4.4736333 -0.50092673 -0.7923992 10.044562 -0.48871517 3.8917425 4.318799 -4.810593 -2.4080575 -4.3428383 -8.069473 -3.2275555 -0.8166026 -1.6891335 3.1430938 -2.7743511 2.518268 -4.289726 4.4764247 0.46607155 1.7265944 -1.7525632 -0.8906472 2.6116762 -0.017916083 -2.5498078 -0.034356907 -1.7458842 -4.230501 -4.702905 8.492483 11.938336 10.63982 3.4725485 -4.600259 2.725961 3.7773607 -1.2922398 -0.63906187 0.6212121 -1.7979747 8.810054 -6.9420333 -1.4544891 -4.993359 1.0133462 0.21037853 -1.9245927 2.9019551 0.57456183 -1.0085437 -6.4567246 0.45872363 -5.4056926 -7.0558586 -6.9046183 0.33277333 4.5898094 3.3881884 1.4668902 -6.1715045 0.21445109 3.0730243 -6.2666698 -3.9109151 -8.079523 -8.143003 6.545923 -1.5872116 2.9762404 3.2741985 0.6110134 8.557412 3.7444763 -3.9108856 -4.8738046 -2.3610234 10.037956 -10.856939 9.681504 6.8957663 2.202124 5.7854705 8.897493 -1.9778395 -11.069425 1.1179644 9.480554 2.434956 1.1910636 -4.556105 1.6338043 8.390698 -2.3239086 0.14500554 -0.17218037 3.4648342 11.634917 -4.4790854 -3.2438216 4.834354 -5.7988586 -1.8112069 8.691826 -8.257786 -16.99222 3.6958706 -1.2544892 -6.5003605 1.7631633 -0.77972996 2.2713318 -8.753469 0.40536827 1.5298936 -9.092752 -0.80145144 8.160046 -3.8036475 12.1406355 8.581189 -4.1269693 -3.626636 -0.13061816 1.4127874 8.013873 0.90558517 3.437126 -4.2083483 5.3633494 0.4476783 -5.6146407 5.384226 7.968652 -0.5490441 -8.050608 -4.354276 2.6803231 -2.788954 -10.3372965 6.0523267 -2.5715828 -2.2406027 10.261987 0.6802428 2.383274 -1.5321606 -2.407188 -1.1760516 6.0209236 -2.7770123 -0.33537668 2.4739418 3.499346 -11.612767 -0.1288558 1.6199954 2.2465463 3.6504514 3.038555 -8.898708 8.721015 1.4225552 -0.035233878 11.083385 8.090518 3.2816474 8.010904 0.67706347 0.44749066 3.0047622 -2.9933355 -4.3002234 2.0517726 -11.819526 -9.582487 -3.6568174 -8.673323 -0.5609456 6.928896 -5.577063 1.9719502 -5.2617555 4.2093406 12.176851 4.946132 -3.2819686 -3.0043526 -1.1871994 -4.6739883 -1.1421131 1.2730193 -4.6354938 -1.8098457 -8.878545 -5.2373075 0.0021247095 -4.551383 -1.3083906 5.0598893 2.2334607 -6.771643 3.796003 6.4419775 7.2385807 4.406717 0.40998602 -5.2161393 -0.5479762 6.336554 -3.699758 -1.530704 -9.1791 0.9564792 -4.3129616 -9.8155575 3.9389126 -10.246121 1.4853737 1.1344721 1.2598801 1.3302366 7.5324717 2.3050532 -4.216834 -0.28974658 9.683395 8.039742 -4.8877573 4.244789 9.175319 2.2446852 -5.0141373 -13.91083 -6.5304766 -5.8963394 10.119014 3.7867754 -2.6088011 4.0403247 -0.7102808 6.5728507 3.8000057 -0.5936081 1.2992017 9.466199 -2.9972095 3.295068 -5.8077593 4.6904407 3.0961366 1.5887538 3.9436274	MP-PYT is a member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a p-tolyl group while the carbon at position 5 is substituted by a (2E)-3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has a role as an osteogenesis regulator. It is a member of barbiturates and a substituted aniline.
56599662	6.3013945 6.490944 -0.4048826 -4.3159256 -8.3859215 -7.9178386 -5.475929 -2.2489636 6.256302 10.445525 9.615225 -9.565487 -3.8070664 16.405981 4.248804 1.1112579 15.505435 -5.3754315 -15.228738 6.7142854 -5.767185 -17.795025 -10.375383 -0.034256384 -12.85796 3.066112 -0.044942528 19.992376 -0.10888495 -9.823906 3.3206418 1.3235192 -3.3073645 8.421608 16.646503 -0.25337774 -3.0227547 7.2202806 -8.211771 -0.5944898 -8.3653345 6.2451687 16.327494 -6.04367 -4.7159567 -3.6825287 1.4972383 0.9552583 -0.97913355 7.696813 8.552166 -10.154896 6.870547 0.2439886 5.120659 9.835494 -0.74723744 10.466403 -3.11599 -2.1425116 9.916705 -10.647739 -2.7769322 20.079914 -6.9853187 -5.101411 5.203801 6.297499 2.3632016 -7.008706 -8.782942 3.731827 -14.068417 -1.6783285 5.619229 -5.563231 -4.3801923 14.993364 5.00639 7.3825574 -4.199857 -2.1286597 -1.1059389 10.299104 2.766008 -7.764731 6.3732777 -6.080199 16.370975 -4.867429 3.796302 -2.5038922 -4.0586743 2.2546206 -2.2827609 7.7895637 2.8869557 6.63568 -7.310976 -6.179222 2.9859936 -12.782151 -9.014433 1.5559824 7.8308606 7.970279 -8.45076 -12.1115 -5.1482325 12.144072 -11.122679 4.933039 3.3148763 -2.7955968 11.757401 -7.8007593 -0.48056418 -0.19662842 8.564673 11.452061 5.450231 4.676924 -6.7993126 -2.3482642 11.572598 -18.427988 14.7075205 5.2702928 -6.100921 11.364294 3.566105 2.6220367 -15.130239 5.433304 14.856549 6.637254 5.49833 3.5470085 15.191249 11.888781 -9.326975 0.8367834 -0.33578584 3.8819797 5.897399 -11.805179 -10.393803 7.6908517 -7.1199555 -0.7035358 -5.0561104 -2.9176676 -12.886682 4.337803 6.7382255 -1.9137994 8.475771 8.1637335 13.231329 -6.659002 -9.015913 2.2187717 -7.9346027 -5.606125 -15.176142 1.1450034 16.217634 5.447137 -11.758837 -4.3020835 5.241226 10.843498 0.67248887 3.5156064 -4.6889563 -5.4133196 1.74941 13.151973 -4.140581 1.6298895 -6.2801824 5.9050536 -10.788683 -0.36524373 6.3860083 -0.7735179 -6.878617 2.8934407 3.4083955 2.2792087 10.094247 7.8949895 5.4191937 -7.959443 8.18939 1.7796614 10.531546 -0.46017188 2.270621 5.882143 3.6913404 3.0516891 7.532151 13.594733 5.603366 5.571886 9.28707 -1.788968 4.6842694 8.481803 2.597618 -2.5426433 -11.018497 -9.426671 1.3531028 4.1153603 1.2436185 -1.3577236 2.6968946 2.0150127 4.745715 -7.8874345 -7.0257955 1.8027259 -1.2329855 -12.634808 -5.389999 5.1406617 3.5477693 7.602455 2.8881032 3.072668 3.9773843 -4.71367 3.0156744 4.154276 7.0474515 -0.64697075 -5.1805873 -12.852846 -7.7975526 3.1524203 -6.039964 4.450221 -5.282457 -2.8077915 -2.438619 6.364275 -4.5929804 -9.093736 2.7355042 1.8816348 -5.845314 0.87399626 1.8729106 11.004214 4.4675436 -5.361698 2.0061429 2.9108546 -10.406903 1.1555811 -6.9049835 1.8786801 -3.4836116 -5.3409247 3.884636 -0.9195678 6.1494813 -4.979455 1.6029055 -2.526346 -3.7342129 11.590808 11.088961 0.6134254 -1.5458759 1.585097 -1.8056642 -6.19686 -12.619474 -3.6304908 -0.54667383 2.1091642 0.81136805 -9.429721 -13.943738 -0.7947407 11.758315 4.9112506 6.8620114 -3.5060892 21.118044 3.5678248 -7.11082 -20.400427 0.7055836 -3.7738707 4.1660266 8.437526	Rubiarbonol A 7-acetate is a pentacyclic triterpenoid that is rubiarbonol A in which the hydroxy group at position 7 is replaced by an acetyloxy group. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a triol and an acetate ester. It derives from a rubiarbonol A.
92042761	-0.6968932 2.7351708 -2.0990374 0.6681781 -0.09104723 -6.5503054 -2.1938531 0.5959254 0.15702437 3.6235669 0.14351255 -2.979093 -2.1022966 2.09014 -1.3627008 0.7668555 3.280337 0.14978792 -6.2968755 4.379722 -3.4338439 -3.4183571 -4.773381 -4.05653 -1.2419939 2.324055 0.42192298 5.108858 -2.1618564 -3.0410395 -0.566859 -1.2576479 0.7599907 5.8871956 4.834018 0.82735026 -2.9941373 2.5096078 -1.9229238 2.2236218 -2.32485 1.5795238 2.5960927 1.7396976 -4.3438807 -2.3079333 0.6590874 1.1072563 -0.29741007 3.2068794 2.3210156 -1.4211649 2.7640147 1.1815608 1.6194195 -0.30882734 0.2262551 0.6059793 -1.4508681 -2.5529711 0.029411457 -1.8786232 1.2445521 6.332467 -3.5928743 -0.38431546 1.3277527 3.8870957 -0.77837276 0.74213755 -0.93144625 3.500296 -4.0888333 -0.8262298 0.07877001 -3.4071496 -4.07068 3.7337804 1.7304814 4.051686 -3.9795241 -1.4230789 0.29340866 5.3211803 1.436065 -3.0841255 1.2996063 0.61057824 5.6704955 -3.3770118 -2.080377 1.9060472 -1.2589588 3.2540987 -4.413869 0.97786534 -0.88886625 -0.30318633 0.44673547 -0.37893707 1.1221137 -0.861043 -2.82413 0.912372 3.5020077 -0.004145339 -1.0589739 -1.9336367 -3.0001013 5.167836 -2.0077422 -1.519314 -1.9322134 -1.7096548 3.483038 -5.211645 1.4866366 2.4972947 3.5648978 2.8544588 -0.18729308 1.2810518 -4.1801524 -0.39482912 2.9708521 -4.866781 8.770826 2.3081172 -2.3503883 3.2995706 4.6155963 0.73655987 -4.2009654 5.777126 7.035148 -0.12512738 2.0023963 2.8085377 5.1563096 5.1976404 -0.51264435 -0.66356593 0.50770056 3.3680644 6.217613 -1.3928103 -4.5442 7.8333135 -4.4412084 1.0056224 2.9720032 0.6874461 -3.2990599 0.19673318 -1.7014171 -0.3968804 6.3466973 2.2302837 4.5872536 -4.057379 -7.8541403 0.22635566 -5.420411 -1.752531 -1.1832292 -4.1464753 10.042122 5.1008935 -4.9297137 -1.4013882 -0.35884023 1.6675303 3.871623 0.73414683 -0.54622257 -2.7678049 4.7155313 5.9731507 -3.4603047 -0.25766903 0.86405176 0.06102873 -3.9855838 -1.6406125 2.9329972 -0.81550246 -0.7096422 -0.99488205 1.8106927 1.0640016 6.0228853 2.5205123 1.7112861 -1.1129408 -1.7758768 2.9103212 0.8589093 1.5909293 1.5993735 0.88689893 -0.680517 -3.8444026 1.3691012 4.1225915 0.8261901 1.6260855 1.6470344 -1.2172405 0.7731653 1.0092518 2.015797 0.21187796 1.3172203 -0.71415216 2.2698317 3.2828317 -1.5385809 -2.4234486 -1.2836012 -1.2395142 0.7551487 -2.4705582 -1.0755641 1.5876116 -6.913844 -3.388573 -3.444912 -0.41061464 -2.236551 0.9434431 1.6988018 1.5446074 -1.0551814 0.26509786 -0.7386434 2.4562764 3.8737447 0.29120463 -1.2881927 -1.3150754 -1.1361425 -2.356152 -1.9031959 1.0239432 0.5338405 -2.761717 2.373908 -0.4471641 -2.0607805 -2.471946 6.646541 1.6616429 -2.5397406 0.8873344 -0.13843831 1.3342564 4.1717157 -6.5598774 -0.6478814 -0.05573103 -0.89967805 -2.2336273 -4.2612634 -1.7026153 -1.5157033 -1.3308129 3.7948344 -0.16713867 4.618509 1.0743697 -1.180152 -0.83996767 2.162078 2.712185 4.865836 0.84739035 -0.70438117 -3.689142 -2.9205172 -2.8392754 -3.2999682 -2.7764468 -0.07043279 0.91273844 2.0376163 -3.469838 -1.7860917 1.47743 3.7739158 0.7481388 3.2184994 -3.6003282 6.102413 -1.1286272 0.045980703 -6.6468596 1.4875455 -1.0885603 1.290097 3.299764	3-[(2-aminoethyl)sulfanyl]-6-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carring additional (2-aminoethyl)sulfanyl and methyl substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of carbapenem. It has a role as a bacterial metabolite. It is an organic heterobicyclic compound, a beta-lactam, a monocarboxylic acid, an aliphatic sulfide and a primary amino compound.
86289627	10.01874 22.344168 7.5837846 -11.102087 6.459105 -25.006128 -7.050936 17.494783 0.46914393 16.744947 22.131065 -16.556889 0.62911844 6.9851823 5.7821493 -13.109246 6.652668 3.3934128 -35.48331 11.268799 -21.822329 -18.432158 -17.451437 -22.05334 -18.627844 11.500549 4.7598305 22.711262 -11.282022 -18.1144 -1.0098944 -5.6808033 0.7361101 17.825579 24.898415 11.780849 2.513826 25.094534 -1.026625 8.791845 -12.793839 -6.9517565 -4.3786426 -9.14111 -22.131886 2.8367083 7.5134196 0.95105326 -5.284979 9.598208 26.446276 1.8018643 17.91752 13.756235 19.855703 -9.937684 2.7004807 -2.4755988 -8.626955 -14.0177765 5.654485 -17.537697 8.076063 20.114252 0.6687456 -0.19900507 7.824098 0.49026138 8.000355 -2.854187 1.9916381 5.5065665 -21.443933 8.955426 -2.8622367 3.92358 -18.94417 11.476361 8.173417 6.3359437 -11.207867 -10.572325 -0.12739095 12.878236 3.3889482 -2.377957 12.718907 8.956669 21.945465 -13.174801 -2.4609394 2.661747 11.184162 1.0116806 -8.533886 -0.4090899 15.0048065 -1.1795098 8.230628 7.1049323 12.0838 10.37909 -13.326552 -1.5884075 -8.313998 0.7888428 1.580607 -1.7700555 11.085641 25.907679 -20.954573 -2.2544637 -17.849417 -4.6208086 14.605758 1.2801938 -6.111864 3.3486252 17.838324 18.276594 27.441837 -1.9504817 -23.805672 -0.23978199 15.870389 -33.760338 32.142853 22.924238 -3.2008176 25.94119 19.269611 -5.547804 -18.923544 19.41789 28.158224 -0.6363685 10.668942 0.32158488 32.674507 16.348473 -3.4018116 -5.536965 5.350883 18.846794 31.499561 -31.057198 -6.857236 31.864779 -26.893997 2.3970656 14.448882 0.71590185 -27.360342 2.9220278 -7.6237926 6.1512628 18.292568 25.394547 30.653036 -11.583902 -19.64531 5.8091435 -21.780346 -14.406228 14.90306 -10.908049 27.157036 17.840366 -20.502905 3.3600385 8.435601 16.645765 9.773399 -5.4209585 0.7406919 -6.117167 30.155287 11.384325 -4.7717423 -11.019368 2.0887818 1.2579048 -9.074902 -2.9341397 15.931596 2.5919774 -4.7472 -3.5153651 6.456293 4.6132255 14.58253 20.13826 1.2346048 -3.7558808 -6.64658 6.8314157 4.809054 0.031439833 0.7218615 -0.011220932 -10.939425 -10.185912 12.624193 17.572056 4.3141985 -0.21755837 3.1296873 -4.550176 14.103103 12.017662 -1.002294 3.8411405 4.234209 -3.0178885 0.81111723 8.084202 -5.3648696 3.8847387 17.459711 -2.8777955 -4.8513 -2.5950053 -12.506283 9.488346 -26.90796 -7.7959013 -7.921617 -1.4944158 -2.4422064 1.7755665 0.20538221 13.708372 -7.119895 -9.743694 3.0227988 2.05278 24.923075 -6.125223 -5.3412724 -6.413257 6.054094 -1.5943537 0.3966681 -8.542083 13.025327 2.1255257 3.4272892 -6.380546 -5.8559713 6.501889 18.302685 7.252292 5.2903447 1.1741829 -0.22979443 5.091662 10.220484 -21.862148 -10.089153 -7.947131 1.4793551 -11.033604 -4.618831 -6.057107 9.529616 -3.0954075 7.82813 0.21370113 15.063147 -7.8233466 -3.674442 4.242125 14.463031 0.9688661 20.459085 12.771837 -1.7833328 -13.254942 5.804922 0.16601203 -1.5744392 -4.776481 -11.553183 0.1588408 18.425667 -3.7585845 0.57869756 -10.220496 11.898955 0.31206757 20.35907 2.416872 17.41776 -6.360007 7.1926675 -18.039457 -0.28533876 9.709015 6.813438 9.409931	(9Z,12Z)-heptadecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-heptadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9Z,12Z)-heptadecadienoyl-CoA.
90657344	6.8096714 11.66942 -0.4631999 -0.8637763 0.2527442 -12.347137 -0.3827765 8.27571 9.679292 4.0179305 7.3687463 -6.6053963 -3.3458972 14.607105 2.532874 -2.3182967 5.936862 -0.39505532 -20.79223 11.230641 -10.161473 -12.838586 -12.52223 -3.2930639 -10.672506 1.2455647 -1.855119 12.2676935 -2.1743588 -8.629403 1.3951789 -1.013261 1.9165294 8.301105 15.312936 1.7365506 1.5524051 8.72656 -5.2171082 -3.550643 -7.4917045 4.7526913 1.8669999 -5.390402 -4.9243464 0.31244004 5.181376 -0.3884075 0.9264916 4.498811 12.044571 -7.201895 7.690486 3.4881966 10.285961 -3.832645 -2.8932536 -0.82400906 -9.817969 -1.8685731 3.1728263 -3.0903134 2.6142197 9.104705 -3.067343 0.2374754 2.451828 4.277008 5.4096456 -3.8805423 -0.0218018 3.8723972 -11.268332 3.113429 0.34567872 -2.7235315 -13.0585 8.504535 5.331164 5.6467 -6.5325227 -6.829369 1.3179622 3.5673602 -2.0394225 -4.5144987 11.665857 1.697864 10.146503 -5.7618785 -2.258104 1.2936847 1.544844 0.5192099 -7.1986504 3.8044937 7.7139406 -0.77795935 4.2512646 -2.598639 5.3318458 -1.55245 -12.678882 -1.297204 6.2009964 0.22190043 0.6629797 -6.4189215 0.16013773 10.605861 -9.120983 -1.8637158 0.7901929 0.25841963 14.142373 -3.397308 -0.11440027 -2.2098825 10.014705 5.1497965 10.368335 0.9071019 -15.680601 -2.0775025 8.561761 -17.54233 16.942019 7.032284 -2.5064611 10.930811 5.688253 2.0263264 -16.057816 12.266845 18.123287 2.844198 12.74548 1.6699318 11.8818245 13.701216 -0.4297628 -3.1460457 -1.7586253 5.6127596 15.523406 -5.8261147 -2.2961884 17.845356 -11.821366 1.2305673 7.0759845 4.580243 -18.60127 -2.0384347 -0.2016935 2.5096252 14.117514 10.230388 9.329937 -5.7396383 -9.8366375 1.12285 -17.07757 -2.7643352 2.1251976 -8.446573 18.355947 7.679884 -12.012122 -3.4688816 5.9639835 7.721796 7.1900005 -4.6673965 -2.9922373 -4.253553 11.669885 8.852749 5.414443 2.5880916 -4.278159 3.7590134 -4.647748 -1.3232762 3.5627282 -5.1248107 0.2281789 -2.0078871 2.1526215 -1.8604996 6.310389 8.360394 1.1267841 -0.027806982 -4.07159 3.8406787 0.96387696 -4.5758495 -3.7663407 2.94309 -2.8690712 -5.85046 7.254386 11.609327 7.0000257 5.191851 -0.056331567 -2.5354054 4.565387 9.675401 2.9081297 -0.6360637 -5.290504 1.9450808 -4.1624355 4.56957 2.0771751 3.486158 3.2045128 -3.4255943 -2.599244 -8.713768 -3.6867826 2.912289 -5.754071 -10.200146 -4.8074403 -4.0577526 1.6005384 -1.8498564 -0.7687093 4.8341928 2.8915923 0.94321895 -1.640025 -1.3366709 8.73836 -1.4347754 -3.7493458 -4.2135544 1.1036956 -5.7789016 -4.174063 -3.1435256 6.3756957 -1.1367536 2.667791 -0.8134992 -1.691597 -2.75837 4.378165 5.2827883 2.8048213 3.1039414 1.1201195 7.5635905 0.77995825 -13.307933 -3.0544722 0.93657124 -3.621825 -0.35669738 -3.3611352 -1.9109753 -0.20834936 -3.874659 1.2152166 -0.34326303 4.4111743 0.10032356 2.529386 1.230989 3.5712864 -4.4113765 13.387242 2.9113543 3.2015326 -8.517711 0.63650036 2.253536 0.9680894 -9.119059 -6.447552 2.752697 6.103681 -11.156756 -4.919823 -5.437116 7.471863 0.38670176 1.6014867 -4.596606 14.686766 -7.524552 0.76402295 -10.662149 -6.0553994 0.894523 1.8205978 6.564144	DTDP-4-(methylammonio)-2,3,4,6-tetradeoxy-alpha-D-glucose(1-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose.
135911942	-1.9528008 21.25509 -1.5895803 -10.755253 -0.49623698 -24.577568 -6.3101606 12.062593 2.1075315 4.875519 10.972165 -21.265274 -1.8426019 15.713012 2.06686 -8.234123 2.2184966 -3.7213957 -35.047012 14.576153 -18.575981 -17.383343 -11.973333 -17.045761 -13.457333 5.004769 3.856145 15.557031 -6.0823555 -17.696703 0.9999191 -4.7296968 4.663029 19.014532 16.760677 13.086049 -0.7553457 14.970582 -0.036702335 4.991601 -9.159324 3.5378695 -5.945426 -9.164454 -17.858631 -0.8599996 7.18873 4.260289 -2.1701899 17.763754 17.531454 0.9960332 7.8220057 12.804362 13.951787 -4.170829 3.8945723 -0.23963273 -9.389207 -6.895787 -0.47011095 -11.162015 11.081172 13.872902 -11.03724 3.4060082 7.9385004 6.038444 0.6480878 0.93202823 4.18568 10.9612255 -19.524254 2.6067982 -7.743514 -0.6438161 -17.200026 12.889499 7.907209 14.128472 -11.316646 -14.876373 0.5431939 8.552716 2.9870784 -7.226968 8.371002 10.5782585 17.573584 -7.38856 -6.9332767 -7.6672225 2.4254646 4.4366317 -0.34957233 5.729054 7.0733624 -2.015213 -6.781726 2.0444808 7.5146613 -1.0907512 -18.79011 -9.256996 4.785833 -3.659227 -2.0278568 2.3970947 0.81124854 12.478286 -13.310085 -8.006018 -12.870205 -5.647733 15.507106 -8.141487 2.6688583 8.471124 11.106889 16.368732 13.34468 1.6933508 -24.21244 -4.4025173 13.293097 -18.960592 28.114048 20.698431 -8.9353895 10.738705 16.34582 4.8492627 -22.7266 14.206851 28.223352 0.41798872 0.22921562 -3.1353219 30.09105 11.778485 -6.628245 -6.5798182 0.5249676 16.764294 28.68776 -22.050817 -8.010506 19.032848 -20.183044 3.560062 14.769316 -1.1970768 -31.656004 5.328078 -2.5075073 3.2386012 23.421867 15.0206995 19.492138 -13.82747 -17.96665 0.030839615 -17.17868 -11.603722 10.328012 -13.37953 35.203022 10.568875 -9.584081 1.6974126 2.7100477 8.445109 14.4804325 -6.1954856 -0.9951166 -5.2845926 27.007343 14.56158 -9.480969 -11.763318 3.843196 -5.0933704 -12.70721 3.379587 16.331005 1.3450242 -5.244079 1.4545223 7.5569987 3.2285614 21.349667 12.100353 0.93527853 -7.5827255 -4.8543086 4.1318035 3.6645749 1.3721296 0.2557672 -5.386231 -5.3018627 -8.415435 9.234919 15.47861 5.271405 1.7614956 1.9914291 -2.3933945 14.406297 10.049363 5.024527 8.111594 1.3130703 5.302155 5.6009192 11.132411 -8.731795 7.032092 10.223874 -6.039965 -2.4972851 -13.585012 -12.624884 8.759351 -22.889357 -5.1550374 -1.0847758 -0.80637604 -3.2027278 2.6566563 -0.38774574 13.33607 -6.557817 -7.3154354 1.8901893 -0.14508998 13.883281 -0.4200954 -5.134861 -3.2177103 3.3181632 -7.386487 -3.6281312 -4.4598517 11.837878 -5.2349606 1.473935 -5.491229 -6.5942345 3.56666 13.757896 8.523102 3.104514 9.93223 -4.1364303 3.9987798 10.392745 -16.414415 -2.4943972 -4.026063 -0.45408118 -12.283281 -6.8121476 4.955067 -2.4358623 1.9131078 6.2119713 2.463466 10.085688 -4.4873176 1.3564658 4.225461 3.931441 4.723689 27.067982 5.9587464 2.704438 -5.305944 1.6385633 0.79784846 -7.4289956 -7.1752586 -0.8720372 8.199932 17.456446 -7.7383904 -1.2984102 -1.722798 13.758007 -3.5662832 12.98073 -6.239518 22.088251 -14.372831 -0.7075473 -18.760204 -3.552085 2.3710551 7.244876 8.849594	Sarcinapterin is a methanopterin derivative in which the methanopterin is modified by amide formation with L-glutamic acid. It is a conjugate acid of a sarcinapterin(4-).
70678976	3.2259703 7.120283 1.1214554 1.3943317 0.6530221 -9.987069 -2.9882336 2.990533 6.1725802 2.7119038 4.849776 -3.652066 -4.627599 6.0613284 1.701553 -5.44816 0.80683416 -0.7250523 -11.311822 4.355056 -5.217206 -7.4113297 -11.701506 -2.003252 -7.141567 3.3754356 -1.0249524 2.3174167 0.7802651 -4.1028223 0.7899504 -3.108064 2.8645465 5.292251 10.552287 -0.9337206 0.34674048 5.0552154 0.0460885 -3.33412 -7.464392 0.47277713 0.16607304 0.5450499 -4.067878 1.7324017 3.7911065 -0.6374501 -3.3401496 2.7632654 8.955895 -3.9048052 5.9807124 3.789906 7.78602 -1.2029235 -2.8217914 0.8279492 -5.8722477 -0.13622078 4.335133 -4.574487 -0.48012537 5.99371 -0.92230916 -0.30133507 3.5535772 3.7752585 1.0999078 -4.991414 1.4133093 0.59166366 -3.6437204 1.0158124 0.8414835 0.22902048 -7.1859074 2.6544087 0.34759766 -0.40346524 -3.5066967 -5.6706676 -0.7140335 0.104679935 -2.3947687 -1.6293753 6.9237447 1.9545687 2.3826962 -0.64669085 -0.23881817 0.36162686 1.5178312 -1.8607862 -6.1972284 -1.6242543 7.554805 -1.7293828 2.17259 -2.0437005 6.3866134 2.6149824 -8.148605 -0.8987641 2.4140863 1.5680498 2.794892 0.88753587 3.10528 1.6301727 -3.6599004 1.323752 2.6736252 -0.758944 9.943549 -2.6274986 -3.6507108 -3.06098 9.568599 4.072035 7.1586704 0.8891566 -10.19283 -1.7286248 4.153702 -10.005818 8.9304695 4.1619477 -2.8353975 4.6301007 -1.2845999 3.244289 -5.8416777 5.7695146 12.517815 1.9557664 8.80245 -0.32950383 7.455179 6.506754 3.0869837 -1.8590264 3.5930855 4.981513 7.8837433 0.13344815 -0.97542673 10.484304 -6.570462 -1.6701423 4.525087 2.8773627 -6.6648555 -2.458459 1.7100893 2.1826737 7.4872494 4.9013844 5.049606 -1.6052526 -7.2472343 1.659899 -5.2485104 -0.4853328 4.130774 -4.741444 11.669861 3.2845633 -8.727837 -1.0953728 3.4978073 4.2983985 4.228186 -3.1981547 -2.7096455 -0.32971126 6.9045434 3.8631232 4.5990567 1.7156274 -6.2799664 2.376746 -5.1073275 -1.5791863 -0.9617789 -1.3083737 2.9979222 -4.537737 4.7524176 -1.7113894 2.7828398 3.1290743 -1.5603726 3.7614129 -3.649583 2.7284222 1.4070257 -1.5439707 -0.364491 0.489649 -2.8031216 -1.1986611 2.7049065 9.151624 4.7897415 -0.46021807 1.4704425 -0.23964626 2.9405522 4.6178274 0.6486398 -2.7920012 -3.591401 -2.6524508 -3.868866 2.3671317 1.2551924 2.1552052 4.454139 -2.2951372 -2.0818093 -5.709861 -1.4702171 3.5553613 -1.1988573 -6.5130935 -3.9946449 -3.7156358 0.24286062 0.2868711 -0.7171674 1.4236662 1.7571013 4.955693 0.45023015 -1.4565462 5.485078 -1.2033982 -4.0224323 -1.9807869 1.5694352 -5.279121 -5.1488686 -1.6594397 5.409372 -0.4732344 3.152838 -1.4983971 -2.0125833 -3.1823497 5.81745 1.0474674 0.47409058 3.9375303 3.6218402 5.114127 1.5047477 -8.446853 -5.0047545 -0.98641175 -2.2424514 -1.2315316 1.4619703 -0.1448712 1.0144806 -3.5351017 0.82376087 0.91948414 5.8121753 0.031358063 1.2530065 1.3633714 5.560644 -1.0529176 9.801711 5.971456 4.4060574 -3.9168122 -0.5581351 4.0299172 2.4028301 -4.7054424 -3.0579827 0.48962304 4.3642335 -5.476923 -4.9757977 -5.361571 3.6654859 0.80548894 4.4876065 -0.5894927 6.978272 -1.8279883 3.719759 -4.9261117 -2.0538485 -1.5675435 3.9043632 2.2447093	5-phosphonato-alpha-D-ribose cyclic-1,2-phosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the phsophate OH groups of alpha-D-ribose 1,2-cyclic phosphate 5-phosphate; major species at pH 7.3. It is a conjugate base of a 5-phospho-alpha-D-ribose cyclic-1,2-phosphate.
129039	-1.5972885 5.2345996 0.019091535 -8.060785 1.5488718 -9.833708 -2.0131667 5.2969866 -3.1821685 1.1558752 5.266758 -7.484797 -0.5241835 0.048204362 0.5215714 -1.8316572 1.4945054 0.3394866 -10.548937 4.4140763 -6.4255095 -6.5907297 -1.9955189 -8.923405 -0.29553965 1.0493917 3.2178774 5.486311 -3.571656 -6.1015344 0.29371524 -4.2442803 1.9196551 6.049906 2.6548247 5.933734 -1.0930048 5.8131857 0.38949338 6.474336 -2.974544 -0.9030809 -1.2802558 -2.632639 -7.51146 -0.6419446 2.216619 2.2544532 -1.9502354 8.87935 6.164545 2.8637178 2.1345282 4.978387 2.8427 -1.1582215 0.9012143 -0.3183958 -1.6818366 -2.8989255 -1.6710509 -3.9316108 5.675429 4.470472 -4.2972927 3.5150762 3.901639 2.7337537 -0.9689034 3.4224796 1.6260272 3.2754653 -5.475729 1.9110321 -4.7147875 -1.9101949 -5.765691 3.5017357 4.168848 7.227548 -6.6577463 -5.7421885 -1.9474765 4.8596315 3.6797314 -3.6968503 0.38738206 3.070145 9.287102 -0.42986128 -0.39833623 -1.8445307 -1.4905999 3.9947064 -0.16097687 1.0828005 1.3907491 -1.2571654 -5.3947926 2.7767582 2.4694736 0.4529048 -7.0978622 -4.853609 2.1025171 -1.700335 -2.6344242 -0.14631963 1.3039186 3.546531 -6.526238 -3.6216798 -5.3297215 0.69457597 4.371553 -4.4524693 1.3181512 3.4128768 2.6202352 7.753922 4.322847 0.5516585 -7.6623163 -2.0304966 5.9337587 -7.6426754 9.023819 10.337617 -2.37066 3.1132367 8.867015 0.80519277 -7.7568464 6.6675997 8.444841 0.90895796 -2.8649466 -3.5490966 11.769706 2.4263215 -2.8012307 -2.5854802 1.4518006 7.034214 11.8738365 -11.303546 -3.5214543 6.4585333 -8.733516 1.3346896 6.973348 -1.6870307 -8.642837 3.5888333 -2.8818998 2.123516 9.244148 3.5961046 6.1325755 -5.0679493 -8.534783 -0.27893242 -4.462261 -5.514666 5.110102 -6.1532693 14.372754 4.871512 -5.1747394 -1.1103765 -0.80111027 3.9121234 4.921742 -0.71387684 0.5168792 -2.9994452 11.722367 7.676079 -11.082254 -8.755539 6.60162 -3.470359 -7.710457 2.0082564 6.530464 2.4276502 -3.256637 1.4849527 2.7834167 5.293491 8.323161 5.308187 1.3441713 -3.253513 -5.9620714 1.4272523 3.785759 2.6650121 1.3521308 -1.8317412 -4.3682284 -7.433734 3.2276552 6.1938295 -0.3640141 -3.5153184 3.3473685 1.8191388 5.302614 4.4648533 -0.488954 3.1767602 0.9777355 -2.9096193 3.635674 2.3484206 -7.702118 0.22277781 3.935054 -2.309753 0.76103723 0.34223795 -5.7429876 3.553757 -11.136521 -0.27477244 -0.30249935 1.723061 -4.3770323 1.979699 1.540777 4.62601 -6.1355004 -1.5826967 -0.4415152 2.6745336 3.2635972 0.52921075 -1.9015976 0.017595649 2.4409711 -1.9437169 -1.9463484 -0.39758474 4.201664 -3.7119968 0.7086589 -1.0720304 -4.0581923 4.6266937 7.0627737 4.8862777 0.3353708 3.3049223 -3.5796678 -1.8246847 6.61463 -7.5357513 1.7343217 -2.539356 1.0621222 -7.115771 -2.4418347 0.2926614 -0.14352493 -0.6961216 3.2933302 2.95424 5.9505224 -1.1972357 -0.029307183 0.49098527 2.6005027 7.4302325 8.840149 -0.32538846 0.07492543 1.0291814 -0.5731771 -0.578314 -7.429714 -3.554418 -2.1290534 3.0080242 8.525676 -3.2356706 2.8029988 0.37341076 5.354759 -0.29051232 8.723804 -1.7759286 7.44213 -3.1945324 0.048839763 -8.071546 2.9918172 -1.2693175 5.224202 4.296018	Chrysobactin is a catechol-type siderophore with a structure of D-lysyl-L-serine substituted on N(2) of the lysyl residue by a 2,3-dihydroxybenzoyl group. It is produced by the Gram-negative bacillus Dickeya dadantii (previously known as Erwinia chrysanthem). Only the catecholate hydroxyl groups participate in metal coordination, so chrysobactin cannot provide full 1:1 coordination of Fe(III); at neutral pH and concentrations of about 0.1 mM, ferric chrysobactin exists as a mixture of bis and tris complexes. It has a role as a siderophore and a bacterial metabolite. It is a member of catechols, a dipeptide, a monocarboxylic acid, a primary alcohol and a primary amino compound.
4059	-0.22981301 4.989142 -0.23291206 -3.2486863 -0.017554466 -3.7685764 -4.047703 1.7687948 -1.8281698 1.4566872 3.8986971 -3.4614987 -0.7512386 3.3768742 1.5818931 -1.2514603 1.0376728 -0.03734473 -7.3599415 2.849514 -2.6475806 -1.506269 -0.43453214 -3.6754928 -0.78159165 0.03080526 -0.13652018 4.1593556 -1.0992011 -3.4608045 0.73868936 -1.3258723 -0.4048634 2.241547 1.1774358 3.7743847 0.631144 3.4369693 -1.3289832 -0.3782595 -1.8273124 1.6191837 0.8248007 -3.2187083 -1.9729317 -1.107324 2.924346 -0.15227905 0.033325218 3.7907653 3.926829 0.5271546 2.0630171 1.0597427 -0.17281455 -1.2973199 0.08646459 -1.3646733 -2.683078 -1.1055707 -0.16934577 -1.9950484 1.2290967 2.5771856 -0.51468766 0.21520427 0.6246512 -0.77789253 0.026432857 1.6024076 0.12733138 2.382866 -1.5095723 0.76779735 -1.6222881 -0.033122785 -2.6315553 3.7298133 3.1110983 3.9017253 -0.20365724 -1.4151603 1.5858458 0.7702849 -0.5582416 -1.6291773 2.5199904 0.26770315 6.0690136 -1.293438 -1.1949193 -2.8444266 0.09182766 -0.10825272 1.4165224 2.2112145 -0.216342 0.75209814 -2.1752396 0.4713297 -0.36277002 -2.1231577 -3.3615162 -2.264083 1.2034445 0.448758 -0.6956294 -1.3000145 1.1809916 1.0391111 -1.3701675 -2.5126913 -3.3682406 -1.7023557 4.0270977 -1.9455633 0.3193856 1.8344032 0.32608047 2.4988067 2.0068498 1.0043558 -4.002163 -0.9949622 3.6591423 -5.1521606 3.2527795 4.026614 -0.8018893 1.2854185 3.3857355 0.47795245 -4.2820845 1.8976904 4.34109 1.2855276 -1.1046067 -1.2195712 3.48707 2.4884326 -2.931044 -1.006956 -0.95673263 2.4132721 7.53012 -6.0929494 -0.44688046 2.8757 -3.5233114 1.833106 4.461435 -1.7252438 -7.2154627 1.5289274 -0.79695505 0.99440634 3.000173 2.3929522 3.204642 -3.9810767 -2.5310028 -0.88714445 -3.0564404 -2.0030406 3.901153 -1.057829 6.216868 2.4486127 -2.070213 0.51069856 0.7851475 0.87264353 3.4800434 -1.6645514 0.766356 -1.4686273 4.8501134 2.7542512 -3.87336 -2.3768907 2.628143 0.24600217 -3.682342 0.2093322 2.2967823 0.9595561 -2.3241918 1.912148 0.14882568 1.6008116 2.4835715 0.9359808 -1.012743 -1.0671501 -1.9606514 -0.55452347 0.79070455 0.06571259 -0.051800765 -0.075235866 0.15767539 -3.3064437 1.3693742 2.499783 1.4636002 -0.6173046 -1.1798701 -1.8449454 2.431401 2.0287347 -0.3444631 2.8233378 0.45781612 0.35799924 0.6787919 0.8564862 -1.703753 2.1610897 2.0709906 -2.952968 1.2419363 -2.3207552 -2.7839916 0.53435445 -6.3986125 -0.69455636 2.2190022 0.9564015 -0.56611603 -0.5073467 1.6882508 5.3424788 0.23625073 -2.171939 -0.6243161 -1.1013427 0.5114751 0.7611093 -1.7280326 -1.528235 0.76171064 -2.2320821 -0.028389461 -1.4489262 2.1974683 -0.63460827 0.03524649 -0.39713916 -2.1664922 3.2229948 0.94542354 3.7626233 2.544876 -0.53934795 -1.5538049 -1.5375918 1.9792657 -3.4667816 -0.67265344 -1.9785378 -0.26292333 -1.8592677 -1.3027433 1.0009136 -1.607093 -0.6242345 -0.83098793 -0.30062833 0.7503687 0.60623276 1.2703651 -0.7236715 -0.5127517 1.6178898 6.523436 0.62267864 0.79187083 0.33853635 1.4326935 -0.14224389 -3.0688152 -3.3220253 -2.5675967 2.7483768 4.1100054 -1.5769095 1.9134969 0.1456213 4.016504 0.1886437 1.3783894 0.663757 5.5472674 -3.3478372 1.2438626 -4.4051714 -0.8413976 0.4587314 0.9040519 3.0597417	1-(2-methylphenyl)glycerol is a glycerol ether in which a single 2-methylphenyl group is attached at position 1 of glycerol via an ether linkage. It is an aromatic ether and a glycerol ether. It derives from an o-cresol.
14309735	-1.540687 2.9065921 -1.874593 -5.733147 -1.3493292 -9.20291 -6.087472 1.8438642 -3.658369 3.600986 11.540711 -9.187438 5.544005 10.741642 7.8300414 -1.852432 5.762476 -0.0435094 -13.659516 3.8093233 -1.9470189 -6.5162606 1.2557349 -10.131771 -0.30151382 -2.830358 3.0878987 13.440586 -4.015732 -2.7659621 -0.518043 -2.2014165 3.818821 3.125814 3.3232872 5.7034755 3.442493 2.549069 2.007354 -1.1199884 0.7430986 1.2554646 -0.65882003 -8.85545 0.6253791 -2.4293194 7.2122474 -4.8911347 1.4396918 6.328733 7.905137 -0.4479669 3.328503 5.75137 -0.5581783 1.3804923 -7.595337 -3.9052258 -2.6731772 -2.857981 -1.9627348 -2.1769972 -1.5748693 4.7614837 -2.2539618 0.34591836 1.9087784 0.11487451 1.0570301 3.0310013 5.191346 0.06442845 -4.891138 1.4684796 -3.761362 -3.9493537 -9.935714 9.509913 9.275938 6.6644998 -0.6357832 -4.726647 -1.6880546 0.72635734 1.4484004 -2.3393993 -3.157396 -4.4878907 9.49319 -2.4712691 -2.257984 -5.2523084 3.296244 1.1158864 1.782404 1.2059015 3.3725836 -0.10536036 -6.09803 -0.92858845 2.5905125 -7.563569 -8.709594 -3.6745088 2.1204603 3.4774945 -0.7942126 -5.3078804 3.5664268 -1.1432954 -3.5894368 -2.5144522 -7.216516 -3.1782777 5.5330353 -5.115201 1.5433569 2.3744218 2.2337658 8.983841 5.16207 -0.6593068 0.019688198 -1.6946983 7.9493947 -10.126089 6.3664536 7.059242 -4.5457196 3.4177337 4.0019736 0.118611544 -11.796436 1.5240066 9.826615 4.4728622 -2.644894 -3.2822187 8.899123 8.984064 -4.4145904 -0.8283249 -2.936195 5.3449144 9.98431 -14.271002 -2.5633745 0.7364996 -8.009198 1.7980418 5.3907385 -3.1658313 -16.15026 4.851999 -0.9785359 1.9936395 5.111287 3.2422857 4.0290737 -9.040108 -6.907607 1.6773049 0.14452782 -5.2085547 8.674423 -2.8274305 9.645018 8.24731 -4.479541 -4.3439574 0.52867544 5.992611 5.7749977 0.7774504 0.037255652 -1.7582331 7.4645796 3.2445757 -6.0057583 0.73118174 6.269719 -2.9058297 -10.54625 -4.0295115 5.2594223 -2.3645532 -8.655319 1.8686676 -1.5481775 2.1189148 5.595927 2.0029218 3.0031786 -0.9421065 -3.7278485 1.3837763 7.668049 -3.4202468 0.9720354 0.34856206 2.3218594 -7.1730156 3.371537 3.6747541 -1.4928485 -1.9052908 0.89683926 -4.013871 6.920583 1.552288 -3.2714593 6.727322 2.3698676 -3.3245656 5.4184175 0.67243284 -0.008647818 1.9360794 1.1648632 -2.8340716 2.6677356 -2.8426688 -8.650766 1.2008562 -8.361569 1.9745603 4.739855 -0.8350518 0.87384725 -2.5776255 4.704047 9.656035 0.4843548 -4.3516364 -2.316425 -0.13744952 -3.4215095 -1.6384436 -2.367205 -4.7404246 0.097474076 -2.1539154 -2.1005833 -1.8586593 1.0338544 0.41609272 1.0477804 0.42227423 -3.290697 4.1618094 0.9389699 6.5708675 2.5138311 0.8591271 -3.8512573 -3.3502371 3.549962 -5.936917 0.5676132 -5.639212 -1.0313121 -8.50035 -7.0210953 2.3523493 -7.5201335 3.3408499 1.6492544 3.6335776 1.7958859 3.4453268 1.6851997 -4.0295086 1.770134 10.877307 5.4722733 -2.184387 3.574728 7.8845673 3.54484 -0.4278259 -12.3164015 -1.2418208 -7.188836 5.682016 5.502018 -4.3961525 5.103124 0.20942113 7.438973 2.5389528 2.9806466 2.1855202 6.263052 -1.0159036 0.8883211 -5.400325 2.440362 -0.9135984 3.4509168 4.341386	Xanthogalenol is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 6', a methoxy group at position 4' and a prenyl group at position 3'. It has a role as a plant metabolite and a bone density conservation agent. It is an aromatic ether, a member of chalcones and a polyphenol. It derives from a trans-chalcone. It is a conjugate acid of a xanthogalenol(1-).
160555	0.029152282 2.6198876 -1.2051157 -1.7675104 1.4588282 -2.6383507 -1.1019955 2.2511218 -1.3180524 0.5597806 1.4211701 -3.2049565 -0.9790962 -0.9085422 -2.330748 -0.6630806 -1.0524251 0.056488283 -5.505428 1.6735932 -2.896796 -2.5415595 -2.001237 -3.3956878 -1.0765135 1.6427222 -0.64204687 1.6430129 -1.8664814 -2.6436813 0.37220562 -0.57235885 0.85734004 2.8237305 1.8572106 1.5576975 -1.8076168 3.7638333 -0.03958703 2.0095973 -1.6112913 -0.5304976 -1.5535212 -0.82097197 -3.9701781 0.743485 -0.5777773 1.357775 -1.1621662 2.6016707 1.1817133 0.5663091 0.14303286 0.8772611 1.0296929 -0.4850672 1.2273912 -0.28350377 -0.39083186 -3.002095 -1.3818281 -1.9284898 3.9244878 3.8494718 -1.745551 1.605012 2.0153005 0.39408803 0.12152528 1.9161267 1.0696859 2.3268504 -2.5983412 0.3559496 -2.0233867 0.09176852 -1.6513026 2.1419632 0.7914443 3.1725442 -3.2931962 -1.4695543 -0.4713574 2.1475728 1.2823583 -1.7386571 0.28693947 2.968214 4.872733 -0.40447673 -1.2978315 0.28122965 -0.83664256 1.2209114 -1.6633742 0.49646258 0.50713605 -1.5020956 0.31429425 2.0545876 2.1406407 1.5171679 -1.0030797 -1.6794976 -1.0352272 -1.1333408 0.82802474 -0.2704072 -0.3588905 2.066903 -2.097472 -1.1061082 -3.5301566 0.18793082 1.2543194 -1.0210235 0.53109235 0.90777826 1.3569748 2.9746394 1.4963061 0.38398466 -4.4728494 -0.5105189 0.52691925 -3.764341 4.5029387 3.7796736 -0.43110403 1.1466243 4.4396696 -0.91937447 -1.2956 3.3675184 3.6123614 0.50398964 -1.2427416 0.8084158 6.0866046 0.59116066 -1.1953524 0.3779197 0.67584765 1.971136 5.099326 -4.9252033 -2.7960968 5.336191 -3.8301864 1.2351545 2.4004645 0.94647706 -1.336432 0.69704974 -1.3118303 2.6917648 4.761862 3.6438596 3.5982876 -1.0020939 -3.2621276 -0.50344884 -2.3711092 -2.3479311 1.755977 -2.6035943 5.054803 1.7683332 -1.4806137 1.207715 1.3008404 1.8184261 1.4433705 -1.6044599 -0.25241327 -1.3096948 6.703671 2.165245 -4.047388 -4.94971 1.4955927 -1.1578709 -3.0578332 -1.0266335 3.5558858 2.8545485 0.025090732 -0.58991706 2.027017 1.2082042 3.3449156 3.3778737 0.8586498 -1.7775373 -1.5227407 0.963079 -0.4492585 2.0487707 0.9604009 -1.0566561 -4.055113 -1.1757214 0.9450086 1.4191602 0.9969462 -0.51693785 0.38333225 0.32038304 0.36525 1.2891374 -0.619693 -0.14703104 -0.11033539 -1.253357 0.61565197 1.1719674 -2.1858444 -0.16039228 2.6038783 0.25519687 -0.5231347 1.6030111 -1.712108 2.5384684 -6.1104326 -0.7930515 -2.9054089 0.31592906 -2.2097216 1.5052522 0.14221579 2.657783 -2.6612248 -1.5664787 0.44497424 1.4960502 3.4493465 0.13103858 -0.7233911 -0.6501464 1.124889 0.5137131 0.6450378 0.3232903 1.6217833 -1.8644356 0.07981596 -0.7769972 -0.7876392 1.4305769 2.4727607 0.85724723 -0.13743556 0.66152036 -0.78990585 -0.08395536 2.1465623 -5.246671 0.77318764 0.22862089 0.6818587 -2.5011563 0.31289297 -1.1777157 3.4771044 -0.74084395 2.594141 0.44965923 1.9641467 -1.7674475 -2.0426111 1.0132037 2.1491945 0.37662125 3.7599282 2.3834405 -1.0314153 -2.6364062 -0.11425322 -0.07793689 -1.3474742 -2.7054534 -0.40226984 -0.869109 4.487524 -1.7841873 1.1621345 0.3614571 1.7893772 -0.109291494 3.681691 -1.2329886 3.5118804 -1.4479952 1.2183683 -3.6889863 -0.01753813 0.754371 1.2807566 2.306234	O-(2-aminoethyl)-L-serine is an L-alpha-amino acid that is L-serine in which the hydroxy group at position 3 is converted to the corresponding 2-aminoethyl ether. An antimetabolic antibiotic obtained from Streptomyces reseoviridofuscus. It has a role as an antimetabolite, an antineoplastic agent, a metabolite and an antimicrobial agent. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
70678966	0.32770914 3.709235 2.0958304 -2.8852491 -4.9366016 -8.335081 -0.6908474 -0.5335674 1.156211 2.4930558 4.4512506 -2.8716035 -3.2095609 0.31965145 0.112973616 -0.27417004 0.35655403 -1.5556223 -7.8817573 4.297744 -5.8044887 -8.74395 -6.1939335 -1.9385316 -3.2710352 3.09137 2.0027578 3.6743784 0.37660903 -3.4443707 1.3877984 -5.356092 -0.39917612 5.1545653 7.61552 1.0948719 -2.0785582 3.3199944 -0.72571 1.86194 -5.265414 0.025427997 1.4705732 -0.39354607 -1.5578643 1.2219334 1.0463157 1.9095125 -3.5658946 5.752569 6.480499 -2.2583947 3.526744 1.6159294 3.0997524 2.805649 0.24781388 4.5428863 -2.2540705 -0.6952189 3.381388 -3.7580035 0.6036427 6.471328 -3.6783025 -1.3580413 3.857887 2.2879834 0.11626067 -3.09715 -0.46691787 3.1504614 -5.5779433 -1.5110254 0.32749677 -1.0320324 -5.1684384 3.5385873 0.58571255 4.293942 -4.3949413 -3.7300653 -0.81626445 3.5852323 2.88033 -4.5494046 3.4820936 0.9060684 3.4707396 1.0617737 1.0255426 -0.62647414 -1.6036527 1.0662967 -3.5798235 3.6501136 2.0046835 0.67714846 -3.076303 -2.5842652 4.335141 -1.9661162 -4.894867 -1.9295051 4.99023 -0.4983461 -2.166472 -0.22692183 -1.1750491 2.5617244 -2.6422303 -1.2057332 0.72659844 1.1166179 8.905081 -2.7972915 -1.0536858 1.2166371 5.303573 2.4874368 2.0477178 0.979948 -5.7467365 -0.702934 2.881768 -6.763235 5.3379416 6.0748315 -4.004429 1.3766053 1.5553355 2.7305734 -8.223573 4.1083527 8.053785 0.1646565 2.691938 -1.0739143 8.782551 3.5323758 -0.98197407 -1.5683874 0.29452404 4.4537582 5.7996917 -5.1084094 -2.0286047 5.6203766 -1.9588848 -0.53928787 -0.032459922 3.7005823 -6.4940553 0.51682115 2.5937004 1.9866574 7.1323566 3.97027 3.8481307 -2.5227716 -5.663832 -0.06486164 -2.6096563 -1.2809215 0.32182258 -4.008409 9.404549 2.3296697 -6.2290974 0.6755706 0.6608169 4.7000346 2.6177757 -2.0910954 -1.6692915 0.17862833 6.5526857 6.2352533 -0.4133042 -3.2305596 -1.8374808 0.2093089 -5.3682775 2.1773553 1.0563492 -0.84793305 -1.7677845 -0.057077095 3.4631214 2.419027 4.171983 5.5711813 1.0093809 -0.4399323 -0.88271415 3.0760283 4.3318725 1.182399 2.8601463 1.337557 -0.8171696 2.2463746 2.661288 5.432925 2.4015236 -0.36084193 3.373833 -0.6024908 1.8512315 3.815881 3.1360795 -1.4724848 -3.1790633 -1.0525345 0.99701273 2.1118877 -1.7574215 -0.11821524 2.045922 0.381648 0.88027465 -0.4326908 -0.4442484 4.065059 -5.1091413 -3.1249168 -3.4122927 1.8907597 -2.5452826 4.571186 -0.048703462 2.6344957 -0.33215967 1.1932833 3.351181 -2.1677504 2.5347426 0.34674418 -3.5246735 -3.3222375 0.8466885 0.22533618 -2.8811934 -0.29665712 2.8352163 -2.6572785 -2.7581275 0.3900888 -4.674275 -1.0758388 4.461934 0.4109438 -1.5074303 5.292369 2.2210107 3.0341065 1.3821839 -5.2394915 1.1536242 2.0812855 -2.4374564 -1.5945253 0.35662606 -0.10016546 1.0552802 -0.73576045 3.7923236 0.9615368 6.245536 -1.3628027 0.37730753 0.5037167 -1.7658796 1.4033772 6.5282993 2.2482495 1.7792065 -0.7831876 -1.7159679 0.19834323 -0.9000751 -0.062273845 -0.8684035 1.9180893 4.593857 -4.130191 -5.838944 0.9336313 4.8167977 1.7933376 5.6627316 -4.535673 8.238963 -4.067437 -2.501205 -9.262279 -1.5189984 -2.3070574 4.8451257 2.5112586	Legionaminate(1+) is an organic cation that is the conjugate acid of legionaminic acid obtained by protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a legionaminic acid.
4342039	-0.6599905 2.4069395 -1.7366983 -1.9932793 0.042707853 -6.0029755 -4.5627866 4.5053434 0.5876516 1.7967117 6.814361 -6.7411118 -0.9967046 9.162274 4.7098956 -4.2430263 2.127682 -0.7853294 -9.704532 4.187303 -5.309437 -3.892916 -0.49124753 -4.073703 0.6516313 -1.1378708 -0.82348144 5.682561 -4.7198305 -2.7360382 -1.994019 -1.23707 2.2685857 4.189906 0.18616447 4.0408516 -0.13872889 3.8855681 -0.5880922 -1.6121062 0.019009683 1.9262747 1.4361914 -3.513013 -0.21248825 -1.1043319 6.891173 -3.2822366 -0.18629567 4.988715 4.7118454 -0.036604732 3.7765036 4.460079 -1.7652687 0.87644124 -4.7187514 -4.0149918 -3.2456348 -0.5905324 -0.7762028 -0.28048494 -2.4350882 -0.96311337 -3.0041203 1.100466 0.91758907 1.9420475 1.141028 1.5589756 2.4684181 -1.4196744 -0.11549483 0.012662139 -3.0273898 -3.1624925 -6.2529798 7.713311 6.6698065 6.492555 1.8445275 -3.9633563 0.85917085 0.18164411 -0.58670264 -0.50443393 -1.6149209 0.76676667 6.1104617 -2.1113913 -1.3845663 -3.3938859 -2.3619251 0.8805015 0.7584682 0.7418704 4.1032557 -0.52382743 -3.3350718 1.7237117 -4.457515 -3.8017862 -5.5420766 0.17018612 2.4505687 0.9876379 0.05383278 -5.936275 2.6866956 0.46781105 -6.626651 -0.7323636 -1.1079096 -1.4451478 5.2430735 -1.1675599 2.0109315 -0.2443394 0.7017081 6.8507795 4.794999 -0.32445726 -4.845151 -5.010291 5.8543687 -5.5150466 5.2274137 2.312145 -0.99394983 2.037775 3.3847544 0.008292437 -3.982179 1.7523372 5.3860197 3.034214 1.91009 -3.2600458 1.4060446 6.21162 -3.320069 -1.3995494 -2.1570683 2.658605 9.451856 -3.1280394 -1.1332281 2.423933 -3.1881166 -0.89636606 6.2196517 -3.1157002 -6.795578 -0.8849115 -1.0799589 0.9526094 2.9764626 0.11555898 0.3180722 -4.2593575 -0.8505596 0.279356 -3.9612906 -0.8420234 5.886118 -3.2248313 5.700113 3.0248492 -3.848091 -2.2920184 2.3177128 1.9028933 5.160712 -1.9240544 0.80064744 -1.2966523 5.400673 2.6947029 -1.4668878 1.1192297 3.2288857 2.831592 -5.1503386 -1.0319242 1.5581266 1.0069455 -4.130943 3.0781415 0.13663694 0.7434883 5.299392 0.59120834 0.6215853 0.9859971 -4.430036 -3.4925413 2.6449265 -0.50456464 -2.530533 -1.6628504 -1.6289893 -7.4777355 2.5718439 3.7651563 0.059138507 1.9978375 -1.4343369 -1.5264429 4.2166595 3.6079657 -3.6473842 3.5682151 -0.46056366 1.7043272 2.8807588 0.8598411 -0.8026137 2.2286482 -2.660617 -2.512107 -0.41876772 -5.5894203 -6.4339046 -2.3353615 -3.7584562 -2.1728966 6.183536 -0.70574725 2.0750337 -3.2583745 2.5395772 9.35544 2.594408 -1.3623669 -2.9758341 -1.1837952 0.4525145 1.2093062 -1.3032069 -1.6533276 2.2054334 -5.1502986 -3.2622168 -0.6681938 -0.5027027 -0.8611268 5.3646007 -0.38600335 -4.1330843 0.43254578 -0.03540568 4.6519356 4.5566287 -0.9410989 -4.83607 -0.35374606 1.8886498 -3.0716717 1.3096828 -6.0186133 0.9956851 -2.6164029 -1.7900141 4.532046 -5.2455864 -1.3283861 -2.4896343 1.0813533 -0.64522904 4.9926915 2.8946033 -3.0149038 0.2676754 8.311688 9.21988 -2.623748 3.603916 2.7716882 2.5610592 -1.9383943 -7.0854206 -5.6405444 -4.9545746 6.2963314 5.597321 -4.072101 3.6003885 -0.47349077 6.839029 1.9018934 3.1605842 -0.13013656 6.5903974 -2.9832065 1.3660293 -3.2399685 -0.40107107 -0.102150925 1.5702467 3.0272954	4-methylumbelliferone sulfate(1-) is an organosulfate oxoanion that is the conjugate base of 4-methylumbelliferone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 4-methylumbelliferone sulfate.
52926273	6.774731 14.379568 3.8412638 -13.257167 3.855148 -13.180958 -6.435152 11.693831 -9.890018 7.7272506 15.4121 -15.903955 4.788122 -3.9442577 -2.7394683 -7.6962457 -0.6246302 12.721665 -22.912954 2.1984446 -11.03727 -7.181984 -0.6221556 -24.621937 -8.380144 13.661405 -0.08625369 18.827368 -12.566969 -12.864459 1.5765582 -8.586433 -2.8090975 12.164566 18.050898 12.341834 -8.28104 26.72337 -3.083477 11.747526 -4.69716 -15.784547 -4.296493 -8.125658 -21.857998 1.5680444 -3.5312035 6.392751 -3.111894 11.098967 17.17769 8.148976 11.658305 11.427739 11.139837 -15.207925 1.5022852 -2.3288534 -1.0621569 -9.029033 -3.259034 -22.041225 4.2511773 28.149519 8.918326 3.0452511 1.4593047 -3.2179809 10.345692 -4.4783945 1.8235193 -0.8337567 -12.564181 11.612002 -4.9090495 3.2732818 -6.2226567 14.633422 4.452431 5.8082876 -13.381722 -3.112379 1.519354 14.866324 3.4927235 -1.5607573 7.753993 7.912801 25.626207 -13.892967 4.2683907 10.04632 13.275154 -2.863001 -2.0865197 -1.1015086 6.3090057 -2.6512525 11.707992 13.455016 13.24504 10.207487 -11.108959 -2.945199 -18.26674 8.103598 4.1314135 1.1739159 7.2899184 18.758951 -10.091915 7.1635795 -19.296875 -3.525048 2.7506354 0.9349588 -7.1822996 7.594442 14.392181 17.958727 24.47882 6.128011 -14.206701 -1.1820328 11.231342 -32.815647 18.890722 25.62895 0.5899631 15.528212 23.42003 -12.93089 -9.990469 10.437051 18.53388 -5.8296514 8.517405 5.8427663 28.663368 2.241138 -11.668727 1.6846479 1.0557921 9.946218 25.339285 -32.246086 -9.577135 25.054703 -18.762262 2.5095737 7.187388 0.02332148 -17.52904 5.4762316 -9.270786 9.098436 12.795853 23.96636 31.071566 -3.737314 -21.60428 5.3696947 -13.032072 -14.5931015 15.838201 -0.5192149 15.610209 18.95119 -11.040065 13.946274 9.657535 18.36688 -1.3594762 1.3285964 -5.4393325 -1.818408 31.913956 9.32848 -21.520859 -23.521917 2.2934167 2.4806287 -11.082161 1.4891438 16.268518 10.761523 -3.6449792 -0.40224457 11.651569 15.4536705 5.702399 27.943707 -2.0588186 -4.5250688 -0.7862664 5.0351 4.773013 12.115684 8.354356 2.6736436 -15.656942 -1.5896754 8.096337 6.9655576 6.2108994 -12.229365 2.294545 -1.875093 2.6111913 3.0656967 -8.379444 -0.84894323 9.449761 -17.047504 0.7404829 -1.8527192 -11.17141 -3.1361938 22.209185 -6.786051 -8.959018 12.470045 -11.502865 10.986336 -37.746353 3.955093 -13.594702 0.26239577 -12.598252 14.232542 3.477175 8.088149 -10.448283 -10.99674 2.896404 0.782374 24.907019 -1.4925158 -10.979042 -2.235034 -1.5972254 -4.816932 6.7024574 -6.407499 7.1752024 5.6509466 2.1159897 -5.873725 -7.133383 17.336784 12.769105 -1.071125 -2.0152915 2.937891 3.8219 -4.565886 13.301858 -18.292976 -13.239321 -6.693979 4.287268 -11.905926 -1.0812258 -9.126604 13.721119 -1.1063261 4.8677006 -10.99586 15.799973 -8.364953 -10.858741 -5.555197 4.3403525 2.4724364 4.8356853 25.824024 -7.9550867 -11.233841 14.631814 -8.141781 -9.070275 -2.3126564 -8.446461 -3.6048295 18.880322 7.489805 4.4240146 -5.7245536 13.189523 10.049465 17.267735 2.6293395 13.022965 -3.1498854 8.945266 -12.748596 7.4437976 0.90597266 7.892962 10.831819	1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine is a 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and oleoyl respectively. It derives from an oleic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine(1-).
82163	0.9231014 1.139324 0.1055356 -1.9988278 -3.2680986 -2.9677064 0.3036506 0.6700611 0.039528057 1.8417549 2.5610847 -1.0795966 -0.4008166 -1.135781 -0.66507363 -2.878536 -0.6304652 -1.2869804 -1.5853695 0.7628746 -1.9674454 -2.5631485 -2.3300257 -1.712702 -1.1383617 -0.39665252 1.5900578 1.9804537 -0.32510063 -2.6443887 -1.296187 -2.8421912 0.2835406 1.3881423 1.6775155 1.2021945 -0.07942115 1.8540807 0.8083346 3.648513 -1.0450708 0.82556987 0.07219893 -0.32148853 -0.43220696 1.5965632 1.0040793 -0.6549618 -1.4149406 0.6825688 3.8136413 -0.7194845 1.9657762 3.180087 2.964451 0.5978339 1.1349467 -0.8047944 -1.4481305 -0.31486374 2.0775151 -0.6414764 0.19532621 0.9464687 -2.3970888 1.7259996 2.444017 0.49766427 0.35953286 -0.30921957 2.0170364 0.8337695 -4.1226773 -1.50454 -1.6610174 -1.6551118 -2.4466774 -1.2191874 1.2334753 0.37969744 -1.6642838 -2.8751485 -2.3700037 0.726682 1.1530268 -1.9958708 -0.4984474 1.9440068 0.015675664 1.6097759 -0.98128086 0.57969207 -1.1377552 1.8450838 -2.2888954 1.6006569 2.8018367 -0.7550975 -0.6570934 -1.5595336 2.4505076 -1.9695647 -2.0929053 -1.3844087 -2.243621 -0.8098499 -1.264663 -0.8665233 0.6454716 0.7427488 -1.059937 -0.13883647 -0.9736774 0.10993229 2.095104 -0.4846744 0.8194216 0.010076247 0.8840449 1.1926658 2.2461128 -1.2080146 -0.19867977 -0.67881674 -0.22795671 -1.6658903 3.1528738 2.6359706 0.029924776 0.9076564 1.3747011 0.90074766 -3.7016776 1.6879725 1.6009965 1.0954155 1.6056248 -0.039239287 5.2296686 1.3360761 -0.6166346 -0.91063476 -1.4857249 1.9131746 3.1022308 -3.966522 -0.23790368 2.0121274 0.38708332 0.2616603 -0.7883448 -0.015006665 -3.2099357 -0.759589 1.7956479 -0.4970671 2.7455568 0.5626465 1.6367674 0.31024632 -3.8564496 0.7852011 -0.8973706 -2.0897622 0.17894955 -3.4240408 2.6758435 2.3356087 -3.823033 1.023667 1.1933138 2.179347 1.0738133 1.4408411 -0.09213501 -1.1400582 2.8477638 4.291553 1.0003462 -2.4315891 1.4162121 0.18376103 -2.6074414 0.6448624 -0.9534075 -0.5988582 -2.9439836 2.0329888 1.3749619 0.66733336 2.8003898 3.4310346 1.0529276 0.5015662 -2.1447017 0.34799004 2.5717072 0.5596427 0.28207913 -0.08396378 -2.7682664 -0.79907084 0.8507402 4.1134963 -0.97051436 -0.34646675 2.281059 0.9293995 1.7896123 2.6137426 -1.175724 -0.20790178 -0.30652002 -0.49256757 2.227181 -0.26771522 -1.9648988 -1.231437 0.90347254 1.2014574 0.5078351 0.64221334 -2.4048443 2.0137298 -2.5054953 -0.52698314 0.84081256 0.6379751 -1.3671213 0.34358686 1.0403581 2.3410544 -1.6439592 -0.12183079 1.7845587 0.4794456 0.84181434 -1.221588 -1.3727684 -0.24809287 2.6189075 0.28885522 -1.448266 -0.66267157 1.0025549 -1.6325775 0.985046 2.2397008 -1.937791 -0.8276615 1.9800936 0.95112574 -0.18964466 1.6920826 -0.7187005 -0.066538066 1.1176989 -1.2647629 1.4027624 -0.7444133 1.2277746 -1.7599316 0.67796385 -0.5333907 -0.89342374 1.1836643 -0.2862186 0.9187989 2.5494978 -1.0544207 0.34551 0.45296338 3.448552 4.204503 2.0129478 -1.0432974 1.7176688 -0.01723142 -1.2093486 0.45060134 -2.6354809 0.19722722 -1.346786 -0.6512671 2.034802 -2.0580366 0.5440015 -0.11264378 0.48414803 0.3918321 5.8408017 -0.65149355 2.6890597 -2.471791 -0.8322579 -4.1547604 -1.5035281 0.21076328 3.7050438 0.2910792	Calcium acetate monohydrate is the monohydrate of calcium acetate. It has a role as a chelator. It contains a calcium acetate.
21087467	0.23815322 -0.5667324 -0.65080506 -0.9958964 -2.711854 -2.2931113 0.86963814 2.0911934 -0.76450473 2.6988733 1.5116616 -2.5806787 0.6446443 1.1009439 -0.6425687 -0.9573597 3.2506099 -0.4688358 -5.0604115 0.97330403 -2.869159 -3.1169522 -0.18271163 -3.9236653 -2.4097736 -0.1695281 1.1648259 3.602165 -2.4512653 -2.0619624 0.1298383 -0.035878055 1.8735386 3.7986424 1.8988144 2.5512953 1.2253661 1.2022052 -0.5371157 3.3391366 -0.63661194 0.259372 0.06340584 -1.7796893 -2.943658 0.5962734 1.4351183 0.13431647 -0.9183991 2.5027099 1.619557 0.69920444 1.3219488 0.77035135 1.3462158 3.0205503 0.55946183 -0.15956536 0.31403816 -2.2674003 1.1471792 -3.7944195 3.0889344 4.550017 -1.7281479 0.20433232 2.4810503 1.3398368 0.28409445 1.0653603 0.28841603 2.8092499 -3.5044227 1.3162673 -0.35352832 0.23610504 -1.5514318 0.88146174 0.98896945 1.5504838 -2.0340211 0.24267036 0.7063221 2.6438487 1.663951 -2.1557057 0.8600812 1.6847135 2.78904 -0.022656932 -0.8977172 -1.0247722 0.47149158 2.0088806 -0.12995943 2.5008817 1.1337138 1.2845544 -0.36565363 1.2739205 1.4391743 1.0227038 0.18300885 -0.8925427 -0.59411144 -0.8546528 -2.2363539 2.546101 0.87498766 2.151972 -2.098545 -2.308991 -3.8272455 -2.2076292 -1.1856188 -0.1263469 0.92934513 1.3184891 1.030259 2.5825388 -0.35569298 0.36831918 -1.4540318 -0.6991752 -1.0197685 -2.0301375 3.103293 3.4298728 -0.79130137 2.072868 2.9313784 -0.48801014 -2.4718215 1.2028397 2.1815436 -0.18966287 -0.72420335 2.2347934 4.9028177 -0.2679803 -3.1359565 -0.5318628 0.9129548 2.405936 4.812101 -5.8479233 -2.8328187 2.7055385 -2.4859867 1.4389795 0.4632901 -2.5570703 -3.9209614 3.012189 -0.13358937 1.3440447 1.2966111 2.503324 2.785355 -0.75184315 -1.19414 1.1455312 -1.8267095 -2.559066 -1.7442507 -0.71138376 5.0202713 3.2964642 -1.1496514 -1.0893965 1.0619675 3.4957092 0.80179805 0.4439292 0.24050221 -1.8610269 5.50321 3.9863327 -3.346023 -2.0221803 3.3448648 -2.6394713 -2.7844534 0.37206125 2.3089843 0.7608661 -1.0777143 -0.105868 0.94987965 1.1524609 2.326089 1.9686464 1.9438455 -2.440361 1.8131082 2.9683323 0.37011218 -0.74707305 0.6498598 -0.14583632 -2.210284 -0.7693691 0.9985761 0.43508777 -1.7176479 0.24978393 0.73162943 -1.0191613 2.044795 0.3913934 2.6256995 0.9325522 -0.59293157 0.62847817 1.3904521 1.7038075 -2.211367 0.60170025 2.9319363 0.99075824 0.109217644 -0.07413174 -1.6152656 1.4777504 -5.058157 -1.2573347 -2.4571385 1.7730811 -1.1538379 1.5629395 0.93440044 3.1098175 -1.3843889 -0.4257152 0.3488827 0.5878289 1.7299262 -0.29316726 -0.57749206 -2.4956267 0.1779055 1.6271958 0.8150878 -0.6056211 0.6365543 0.12996915 -0.7571838 -1.0016329 -2.327814 0.016225405 2.3329554 3.6778097 0.1419875 2.0583394 -2.1828077 0.08256525 1.0619097 -2.6185794 0.53294754 1.514399 -0.5631559 0.098015085 -0.904981 -1.353631 0.5837879 -0.16532716 3.222291 0.11136222 2.4121184 -0.55392706 -0.8047252 -0.72523284 0.7767559 1.7700124 2.7918577 -0.99713206 -2.4812906 0.6087609 -1.0751815 -1.1441978 -4.257276 -0.47020555 -2.4460676 -0.058080167 2.7923062 -1.8995979 -0.82230216 -0.3053837 3.1895394 1.6020166 4.8175926 -1.0004312 4.0520763 -2.5268404 -1.9928963 -4.423935 0.18368109 2.9641235 2.2308323 0.9469875	4-hydroxy-L-leucine is the L-enantiomer of 4-hydroxyleucine. It is a 4-hydroxyleucine and a L-leucine derivative. It is an enantiomer of a 4-hydroxy-D-leucine.
11454351	-2.0259798 6.373816 -0.09469128 -2.6226227 -0.10245544 -16.324364 -4.6360507 3.202006 7.297527 1.6558161 7.22056 -11.098573 -5.0645013 16.233286 9.539393 -0.76267844 9.894191 -2.7375138 -22.762184 9.479912 -6.0864067 -13.382417 -5.7504954 -7.52673 -2.3610516 -0.38029134 -0.68513274 11.535842 -1.2788093 -4.124012 1.4904974 -1.124333 6.832101 6.9540143 9.6572275 3.5446637 -1.5006032 6.6489763 2.4300454 -3.3267124 -6.2392592 1.9179876 -1.8611506 -7.7026997 3.1507163 -1.9852262 8.200942 -2.014781 2.2995598 15.748751 9.019739 -1.7401972 6.9309225 5.305223 3.9477181 3.3798366 -8.980828 -0.7254535 -4.4186845 -2.3389025 -0.70988894 -6.589505 -2.8070195 3.8668547 -2.9856682 -1.2873955 3.3423595 4.8471193 -2.6072946 2.1837006 3.78786 -1.4789474 -3.406483 2.3574398 -1.6679173 -8.009376 -13.379815 17.692104 8.865295 8.3111 -2.1776636 -8.310796 -1.5206193 1.6748238 2.8985677 -2.1981633 3.6856558 -2.5293932 13.979638 -6.650969 -1.3162844 -7.5204973 -2.089827 -0.34160858 0.9415581 -0.8709975 4.810944 2.3484452 -4.682971 -0.9077088 3.582442 -9.458029 -14.462317 -2.4263783 10.8165 4.372341 -0.21406211 -2.3948326 3.632333 -1.0267664 -7.667052 2.0677001 0.671255 -0.90241766 14.849919 -8.956816 -2.8734329 -0.9096244 8.908684 11.683726 9.106408 2.272978 -10.98762 -4.43211 10.675693 -14.849434 11.667263 8.4872 -11.257721 6.12762 1.7891747 3.6377661 -12.829813 6.2599626 21.25318 8.923999 1.0356864 -6.0730124 9.460735 14.526352 -7.1090198 -2.6569371 0.26828927 8.022324 18.20705 -8.560526 -4.741927 6.6915903 -11.883841 0.5126998 12.250641 -1.6869439 -19.13298 4.365467 -4.3431277 5.2826257 14.282071 5.0937214 6.6615834 -9.56241 -9.566357 1.7625409 -4.656569 -4.949638 11.486912 -4.4162273 23.392319 7.2492456 -5.3421407 -5.3583264 2.583258 7.2288404 10.210239 -4.8410325 -1.0495803 0.6578369 8.453185 5.289412 -4.6257463 4.8393073 -1.4062675 -1.6426156 -14.431333 -4.224581 3.9754293 -4.2507324 -3.5630877 0.33914116 1.0450602 0.70461166 8.391908 1.39391 1.7104199 4.4579215 -7.7011137 1.9091167 5.1851735 -2.542463 -1.666979 -1.2163489 2.5551507 -8.890198 4.959859 9.001264 1.7111157 -0.7366262 -2.8697672 -2.54038 4.3553524 5.0401015 -1.4047811 5.2274976 -3.5136626 -2.43923 1.893269 4.7188334 -1.0163846 4.4619174 -0.10322302 -6.5280905 1.3153048 -9.392506 -5.2669835 1.2134575 -5.800296 -6.9585233 4.5650134 -2.8739283 6.085578 -4.9063215 4.930537 8.567259 5.590738 -0.61435205 -5.4462805 -0.5166004 1.9124699 1.3863069 -5.6974044 -5.8621445 -1.1745411 -9.884575 -7.679176 -0.0007594954 6.3239594 -1.1211934 4.6680665 -2.5053082 -4.0999618 0.5488033 3.04753 7.8801327 1.943195 2.84734 -0.75018305 2.8012028 3.1279366 -13.073807 -0.86953646 -5.595296 -3.875735 -8.624374 -3.2020044 4.9801126 -7.6882386 -1.8741794 2.5241487 2.6169553 4.819703 4.966578 5.666705 -2.5679922 -0.3807184 12.628118 16.52183 4.4650707 4.32949 2.4414537 3.8240614 0.17794466 -10.673315 -8.52848 -5.8361316 6.496463 9.765045 -10.095381 -0.62762487 -2.4384086 13.376999 4.00026 1.8158948 -0.7683572 15.356122 -2.156246 4.5289917 -11.211108 2.3232532 -4.4802094 6.162044 5.919079	Ophioglonin 7-O-beta-D-glucopyranoside is a homoflavonoid glycoside that is ophioglonin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside, a hydroxy homoflavonoid and a monosaccharide derivative. It derives from an ophioglonin.
4236	-2.8298497 5.695276 -2.0504067 -2.092133 1.0001097 -6.3105345 -6.3092394 2.3381164 -7.353382 3.5966258 4.5152974 -5.0127254 0.9953971 2.1017222 2.2142656 -3.431744 0.117938474 -0.7624587 -7.57537 3.6438892 -5.437658 0.4310037 -0.09382166 -5.335214 -0.1897401 0.41667008 -2.1301672 4.46875 -1.2573975 -6.0748267 -3.5162475 -2.670718 1.728975 3.0323017 -0.042713255 2.4550254 0.9959835 2.1835365 1.1787065 2.170611 -4.5715938 1.8138174 2.1242263 -1.7688732 -6.1269016 -2.7339451 5.134983 -2.0062048 -3.013371 1.8597647 5.8593683 1.2456806 1.5604026 1.1184756 -2.4973738 -0.8249059 -1.043828 -4.53577 -4.982649 -0.7603551 -0.8433794 0.8232355 1.1911118 1.7938575 -1.8528173 4.6249385 -1.5370722 -0.15464064 -1.55316 2.0623991 -0.40498537 6.0411525 -3.7376592 0.57196105 -2.1785145 -0.7913012 -2.6493738 4.1992683 2.6248052 7.1448736 1.7647563 -2.9271734 0.3342173 2.3715668 -1.874256 -2.1780074 2.9127433 -2.0979738 5.4487157 1.0990169 -1.7406615 -6.328865 -1.2784679 2.6180606 -0.8976972 0.8879509 -0.43234274 -1.7537249 -6.911915 -0.2622216 -0.96951526 -1.1076558 -3.297694 -2.3721466 2.4893777 0.21443324 1.4565653 -3.3190553 1.014236 1.3578569 -1.4496402 -4.3443546 -5.0011687 -1.7759576 3.6184459 -2.3976057 4.9615574 0.8321692 0.11968814 3.6526985 -0.40026963 -1.0445925 -5.375026 -1.6242766 5.656581 -5.6319485 3.1964693 5.3454967 2.006118 -0.9716208 6.3165545 -0.9813076 -5.5719423 2.5954478 2.9324474 1.3726811 -3.3586257 -5.444412 0.5214078 1.0799208 -2.2529235 0.1696611 1.9040024 4.492315 11.030477 -4.088502 -0.9168867 1.8725013 -5.5641046 1.3526797 8.151461 -6.108333 -9.209313 1.6419381 -1.112191 0.21103814 2.4024782 -0.16055101 1.3064711 -7.4074492 -0.6963214 -0.94861925 -2.8836923 -2.4429703 3.3463447 -2.5942395 9.775499 3.2826889 -2.3961585 -2.8664758 -2.492566 -2.055211 5.290817 0.35417408 5.0934253 -4.85475 5.1681533 -0.9305115 -6.28865 -3.3773837 7.192053 0.59917265 -4.0847673 -1.2956932 4.1334267 2.6843865 -7.9613514 2.2670174 0.019212663 0.7880517 8.639329 0.0034448802 -0.43434584 -4.285664 -6.0127273 -1.3777092 4.5091743 2.3445914 0.3270027 -0.7463591 -1.2661108 -8.122389 2.1477895 3.5407026 1.2498279 -0.9064573 1.1702011 -1.9655209 5.294368 3.7663848 -0.30689752 6.929827 1.0106502 1.5490611 5.2811666 1.5784028 -4.7245097 3.70657 0.8324727 -2.1532357 3.0780249 -6.64063 -4.6662107 -2.8949873 -9.496257 1.0847269 4.46738 -3.0250077 -2.197723 0.051885843 1.4015242 9.024331 0.73885405 -1.7498686 -0.8738812 1.5150691 -1.3622721 -0.22852272 1.3365837 -1.237747 0.56452626 -3.5225947 -3.107124 0.019955486 -2.5911608 -3.5106184 3.0941823 -0.6097411 -5.4158163 2.6425028 1.7928674 5.7462254 2.8063579 0.57486844 -2.9681718 2.9340248 4.3010716 -4.266245 0.1881098 -5.6988635 -1.9382817 -2.2763457 -4.6907735 2.0202546 -2.9604628 -2.0058773 -1.6417829 2.0750372 2.543809 3.1833258 -0.71336687 -0.9466822 2.1286604 6.5128975 8.252138 -3.9287302 2.3257005 4.5652685 0.27217814 -2.2495363 -5.9220457 -7.702785 -5.2306576 4.896997 4.376536 -1.6323568 3.9963312 0.24894601 3.3171864 -1.9558249 3.9947567 0.5435211 3.9952376 -2.7848747 2.137008 -3.4913764 1.6895578 1.719609 0.29587483 3.8779411	2-[(diphenylmethyl)sulfinyl]acetamide is a sulfoxide that is dimethylsulfoxide in which two hydrogens attached to one of the methyl groups are replaced by phenyl groups, while one hydrogen attached to the other methyl group is replaced by a carbamoyl (aminocarbonyl) group. It is a sulfoxide and a monocarboxylic acid amide.
581958	0.5628027 3.0329163 -1.944174 -1.8874828 -1.3890703 -1.0535972 -3.400798 1.5470625 -2.0040152 1.8542876 3.1178944 -2.735916 1.0862296 5.6563096 1.972732 -2.3481216 3.6083088 -0.07797052 -4.6357217 1.7534359 -0.9143343 -2.4044368 -0.24977374 -1.2872623 -0.10133584 -0.54255044 -0.87858737 4.5448756 -1.1001807 -3.9269414 -0.943688 -0.43855503 0.48056018 2.0283673 0.62306976 2.7230408 1.4261211 1.5068114 -1.1046578 -0.4803342 -1.0362167 2.2331824 3.8924375 -4.331747 -1.6376251 -1.4125636 3.2135804 -1.7458459 0.35662785 1.0744852 3.7541819 -1.8738405 1.2576493 1.6134428 -1.7587986 0.8528081 -1.202834 -2.3694358 -2.47794 0.7120509 1.5638965 -0.5486025 -0.92655164 2.615149 -0.96920115 0.7173796 -1.0618895 2.1210186 -1.6035676 0.4417194 -0.89687145 1.0537646 -2.8623354 -1.2365406 0.4611026 -0.98696315 -0.31570908 3.667099 3.106498 4.2352743 1.9993641 -0.8216391 1.558653 1.6575232 -1.7840879 -1.1392088 1.6026193 -2.9518116 3.8262293 -1.6808815 -0.536546 -2.3785238 0.08429313 0.037993312 0.52872914 2.5199335 -0.36754996 2.2011278 -3.7971063 -0.35484266 -1.8098717 -4.831654 -1.9059144 -0.39095658 1.7345309 1.6216838 0.735996 -4.0743775 0.75766724 0.5964012 -1.1427858 -0.8093618 -2.8100495 -3.0535803 3.1720319 -2.1861005 2.3959758 -0.65150887 -0.22398067 3.367847 0.094935 0.15769072 -1.4896798 -0.6864933 4.274937 -4.759182 2.236424 0.5709966 1.2421991 1.9427717 2.6660068 0.17392448 -4.0189877 -0.41975743 3.0434573 2.254784 -1.1224962 -1.1333055 0.9659895 4.1664624 -1.8911265 0.004713375 -2.0602305 0.9242036 4.472525 -4.0898304 -1.6446747 0.6325479 -2.9257085 0.28942075 2.598631 -3.8111606 -7.594209 1.3241184 -0.08084374 -1.3769332 0.5593317 0.38447696 0.27306625 -4.979311 0.28332186 0.30441597 -1.9751266 -1.7859881 0.9951192 0.49305084 4.8918204 2.622265 -2.0234199 -1.9443868 -0.13224815 0.45456803 2.297212 0.30924523 0.9582205 -3.1757698 1.4342912 0.9080162 -2.7619143 0.2853882 3.602062 0.8141612 -3.3355734 -1.0430801 1.1837884 0.22075933 -6.3035626 3.4725654 -1.0033424 0.30706096 3.707211 -0.44096443 -0.9626453 -2.4542334 -1.2005332 -2.6506777 2.1422467 -1.2476941 -0.18536694 0.058433726 0.35240802 -4.1538806 0.5833703 2.2665749 -0.65833724 0.9900958 1.8398201 -2.027043 3.886566 2.0012562 -0.3787048 4.895863 0.71055955 -0.39713222 2.8131468 -0.6518807 -1.274653 1.914078 -0.042671837 -0.9913203 1.6292522 -4.8803973 -3.1065843 -1.7466898 -3.8863983 -0.579801 4.44139 -1.4167985 1.4335409 -1.8710907 2.0873733 5.77597 2.1889062 -2.9193587 -0.56636244 -0.5293676 -1.7738433 -0.37216508 0.5667007 -2.5241644 0.06790996 -1.191311 -2.7771275 1.0321934 -2.5672324 -2.7056983 1.4534607 0.9700948 -2.979733 0.18870103 0.06824702 3.44177 1.4228708 -1.6238327 -1.4536136 0.89230376 2.3795505 -0.89368784 0.8893913 -3.830385 -1.6021565 -0.7631268 -4.2319846 1.657264 -3.8720818 -0.52086455 -1.0119284 -0.084221795 -0.6213002 1.6872973 1.3527809 -1.2618163 0.7080974 4.972072 3.5620444 -3.8599412 1.6143711 5.2770176 -0.14424162 -1.4458463 -5.3723493 -3.8040059 -3.0441608 4.035724 1.1793005 -1.1436348 1.0495461 0.84749985 3.219468 0.51540923 0.98718137 1.12711 4.6323223 -0.5129706 -0.23474982 -3.765547 1.6152157 0.9716996 -0.36289364 2.8251076	(1,2,3-trimethyl-2-cyclopropen-1-yl)benzene is a member of the class of benzenes that is benzene substituted by a 1,2,3-trimethyl-2-cyclopropen-1-yl group. It has a role as a metabolite. It is a member of cyclopropanes and a member of benzenes.
90658820	1.575148 14.786893 2.7095337 -2.6910346 -2.065344 -22.148136 -3.482508 4.3516383 8.547134 5.7850733 7.12541 -9.834112 -7.8791027 10.094684 1.396267 -2.2083733 4.7529674 -3.2640595 -24.994637 11.808284 -9.426173 -16.395927 -12.8585005 -5.4910016 -9.39569 4.4030547 1.2564993 8.957617 -0.67139703 -10.807084 1.4081787 -5.210052 1.1703029 9.786958 16.42031 2.374218 -1.9446527 8.868789 -0.7954199 -0.9804455 -11.090694 5.925203 1.6510152 -2.181182 -8.12554 0.871423 2.16583 5.0305886 -5.2573423 11.738595 13.442529 -2.28163 7.907332 4.518647 10.495566 0.68205893 -1.2843364 4.8148127 -6.405457 -3.9969077 7.0653515 -7.9668427 4.193374 9.248389 -6.684521 -1.7977372 6.6284657 4.3213716 1.159538 -5.2513785 1.9480761 5.7311115 -12.275774 2.5482504 -1.1126623 -1.4234737 -12.438151 10.958178 2.3740532 4.971959 -7.165545 -11.391553 -1.8377502 3.1178894 2.8786283 -3.68237 10.68362 6.360639 9.856183 -3.7459123 -0.8391809 -4.7605996 0.56549907 2.670175 -4.084738 3.4418416 9.121772 0.22820283 -3.0728788 -3.2943614 7.6139 -0.06251751 -14.214592 -3.6533911 6.869267 -0.71987844 0.3398309 1.3082277 1.7738599 9.452689 -8.475264 -1.9772964 -1.3302739 -2.2427194 18.446753 -5.48477 -3.4618974 1.726975 12.56473 7.342081 10.020978 -0.67501783 -17.387083 -2.9192016 8.8411665 -14.802329 16.529816 14.155306 -7.2771587 11.389035 2.4571602 6.3983493 -16.333874 12.812863 23.98843 1.4339526 6.5756025 -0.56385565 18.370913 12.098635 -2.0983868 -2.97989 2.6726446 7.1950316 21.938711 -9.467815 -5.8779593 18.335873 -10.542888 1.8549188 8.794519 4.1763086 -17.521908 0.19274959 1.6310099 6.90903 18.110655 11.994221 15.305128 -7.9647536 -12.838156 -2.2293572 -13.243258 -4.416145 3.5212533 -7.9089103 28.110598 5.5841284 -10.94907 0.21519235 6.7478743 6.7050543 10.732761 -5.7098627 -1.6852059 -0.03443761 16.920576 10.821694 1.5747876 0.6125098 -6.2652507 -0.745386 -10.169881 0.6692251 5.081868 -2.4692101 1.01526 -3.9014623 5.1015387 -2.167539 12.313207 6.059574 3.3104446 1.2171677 -2.4667616 8.430994 5.584778 -0.5260874 -0.85172904 -1.0728791 -2.3981326 -2.6513276 6.8680615 12.357257 8.01565 1.4189457 2.2869148 -4.774797 6.3152485 8.3174 5.4998918 0.4404979 -5.410321 3.4747124 -1.7668332 7.668644 -2.5459917 2.7976844 7.0664263 -4.632199 -0.49137723 -9.799229 -4.2452903 8.212976 -10.921627 -9.398136 -6.9155025 0.53096986 0.9397933 0.8448385 2.9573748 6.66153 1.1713274 1.8478884 -0.57006794 -2.3481889 11.50788 0.25171268 -9.102751 -8.603059 2.0703263 -4.9792953 -5.966158 -2.2028348 9.518205 -1.4063395 0.29500914 -3.7468827 -3.1493769 -1.2029626 9.037647 6.045878 -1.399025 5.81582 4.265345 9.470034 1.1828737 -13.385941 -5.6111903 0.5837004 -4.726152 -4.4789753 0.82568246 2.338899 2.417669 -4.1812997 5.1342916 2.8047893 7.3090553 -2.6738484 2.0764146 4.981217 1.3523513 -0.32534707 17.956478 12.747039 2.904951 -8.970439 1.3020452 5.0297937 2.4201498 -5.405789 -2.148344 0.6365248 9.714588 -9.12481 -5.3435545 -5.48875 8.35828 0.45649695 7.0327 -7.504534 19.93338 -6.8601418 1.4139405 -15.902112 -4.666269 -1.9769475 6.2903123 7.134993	CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonate(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid.
5289010	-4.708388 11.354996 6.1761675 -0.8245302 0.87043047 -32.012135 3.7928336 -1.4802136 19.577864 6.9001527 -1.3312409 -8.095664 -16.292341 12.085204 8.587955 -3.8585727 9.141599 -14.123528 -39.000557 18.05481 -9.464872 -24.436453 -17.609808 -7.4707184 -14.601883 3.929462 3.4225576 9.746741 2.9906933 -9.430674 4.045652 -2.7348292 4.6717157 14.091814 27.956394 -0.42256898 -8.486998 16.112328 3.3416216 0.013972528 -18.08285 6.112399 -3.4550498 1.533561 -4.5805526 -0.15091121 -1.7289873 11.220746 -1.2642852 34.010498 11.167075 -5.087383 16.348633 1.3821874 24.733126 0.8632414 -6.832928 15.921592 -6.1505604 -3.0427265 6.8675656 -11.744255 1.4459037 8.9256115 -9.784118 -0.39650154 6.872481 7.348965 -1.6856374 -12.79048 1.0185542 7.302254 -16.481682 7.2656145 0.450652 -11.053586 -27.284224 18.183653 -1.2347672 3.9977782 -15.137591 -11.290183 -8.52296 4.779547 8.713711 -3.5005953 14.606106 3.5924225 12.300787 -5.6059036 -2.1803656 -0.68750596 -1.0196803 4.984604 -2.8357654 -7.867949 13.357892 5.3295283 0.867089 -6.2604995 15.562379 -1.9691714 -21.83577 -0.5412486 15.731393 7.1359997 -1.8563241 2.628431 2.4493427 7.3481236 -12.119488 10.3696165 6.98205 -3.5317538 23.40972 -15.788526 -6.5948815 8.420599 16.574911 12.693064 15.001798 5.5591583 -18.18551 -6.032943 10.139353 -31.39297 25.97979 12.480594 -20.68453 12.740432 -0.48112833 6.5477333 -19.816341 26.40786 34.2071 7.433012 8.427318 -5.803028 24.303488 22.215014 -13.580761 -0.21418771 6.1074224 6.467795 34.71614 -10.941165 -12.857958 25.570812 -20.748568 3.474586 14.299987 6.757313 -15.362856 6.4622083 -0.31575975 8.925041 29.645653 15.443492 31.17447 -7.547617 -29.03057 2.2756941 -13.507439 -0.6524346 9.179696 -3.9119349 44.96772 12.334063 -17.440271 -0.623912 13.076535 18.565289 12.601469 -3.3289359 -5.3216224 1.2081429 19.620934 19.811417 -4.7783585 -2.728772 -17.84041 3.5631473 -15.954646 0.06965768 1.2688065 -6.714398 4.92285 -12.987372 5.554068 -1.7276461 10.400495 8.679072 4.0315123 11.050082 1.7700703 11.517109 2.7757387 1.5240259 3.4781094 3.6776226 2.158586 -2.0777285 8.9308 21.715569 8.562852 -1.2632532 -4.21283 1.3105712 -0.48644304 12.885811 3.4627967 -4.1271887 -12.538792 -6.450064 -8.737846 13.310067 -2.8428679 0.8708171 7.2311087 -10.158463 -3.8243816 -2.3076816 -0.44485438 15.319196 -6.4171104 -15.923665 -15.511036 4.662729 7.839133 7.2431993 0.4656585 4.1012783 4.784076 3.0323296 -4.4698434 1.8601679 17.364565 -1.4043671 -22.232967 -10.058803 -5.9475384 -2.4271264 -1.6334636 -3.3799155 13.745669 4.404279 2.844082 -11.310849 -4.0451307 -4.2740035 5.6897655 5.325868 -10.954537 9.934386 11.022848 13.71821 0.13429026 -23.461033 -10.398255 6.931236 -12.365915 -9.63567 3.8663135 -1.7336295 3.025777 -6.207918 11.444432 8.505351 16.061779 -2.8048027 1.8186641 0.27704707 1.5818882 1.3334578 24.348572 22.361044 -2.496172 -10.758009 11.457048 10.488951 0.55531275 -5.080989 3.7071147 0.83222294 15.597942 -14.300953 -9.9178915 -7.0522246 19.819029 5.9113145 6.968553 -9.619913 27.791296 -2.77305 6.504493 -23.765976 -3.7772293 -6.468583 12.936656 5.898218	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino tetrasaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an epitope. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
72551567	9.98386 21.41063 8.096419 -12.425811 7.36133 -26.275316 -5.958862 19.785671 1.2493899 16.434141 20.91608 -18.24846 0.22846638 4.624573 4.6372566 -13.774519 5.328764 3.9479206 -36.038303 10.857231 -23.465376 -20.842299 -17.933048 -25.280636 -18.068968 13.31854 5.1656456 23.610662 -12.22241 -19.18529 -1.2262137 -6.6851892 1.635207 18.81491 23.715288 12.696722 0.899217 28.535933 -1.6887614 11.036674 -14.501505 -7.418614 -3.8823788 -9.324493 -23.86925 2.4380226 6.647136 1.3309014 -5.335935 11.022492 27.252031 1.7902353 18.227407 14.551849 21.100557 -10.845369 3.4232595 -3.2800326 -8.023539 -13.760715 4.8338757 -18.86626 8.438016 21.093904 1.3344449 -0.22246888 7.2833157 0.7437518 8.533482 -0.9957029 1.6325705 5.9357586 -22.357433 10.768767 -3.376029 2.9009767 -19.809862 11.209976 7.985145 6.770278 -12.877599 -12.369112 -0.9154591 12.872657 4.215347 -2.716009 13.491725 10.336392 23.348232 -13.2527685 -2.2850864 4.474968 11.625323 2.2302275 -8.174541 -0.6655847 16.04807 -2.271812 8.956051 8.294619 13.035998 11.253535 -14.244233 -2.2804072 -9.841165 0.6026121 1.6914133 -2.3580883 11.518628 27.77198 -21.463633 -0.8192047 -19.05141 -3.6585784 15.522544 0.5703493 -4.348421 3.2891436 17.862741 19.91026 28.33679 -1.210031 -26.94021 -1.4389256 15.040748 -34.862465 33.25775 23.84965 -1.9696573 25.851742 21.138714 -6.306956 -19.918137 21.08324 29.200632 -0.3472306 11.1805315 1.2415916 35.64705 15.756155 -4.770204 -5.125812 4.2476406 20.20118 33.285004 -33.342422 -7.711937 33.174366 -27.557884 3.1610715 15.800858 1.3755386 -27.296982 2.9543762 -8.904825 7.3892097 20.793726 26.694136 32.827538 -11.571201 -21.48999 5.513703 -23.167944 -16.15884 15.10205 -11.482894 28.839674 18.999264 -21.974258 4.602864 9.526355 18.06259 10.369293 -5.66052 0.0071361363 -6.8357744 32.72628 13.05349 -7.330909 -14.507289 3.3214264 0.73965156 -10.649724 -2.5513508 16.954868 3.927647 -5.7561545 -2.7139745 6.8362536 6.1981277 15.798248 22.184084 0.5995859 -3.720221 -8.141036 5.9766293 4.5307846 1.6726451 1.0685191 -0.592612 -14.606704 -11.189264 13.532492 18.886814 3.926077 -2.0770733 3.4987981 -2.940068 13.643157 13.280802 -1.3400172 2.6748354 4.629715 -4.284164 0.573773 8.584234 -8.610565 3.9095232 19.118557 -2.9483924 -4.8929157 -1.2078489 -13.533831 10.709428 -29.563042 -7.664721 -7.750615 -0.15669677 -4.0014777 2.8068383 -0.48654574 14.185575 -9.45896 -10.439849 2.6288662 2.1113508 26.484377 -5.7052455 -5.7379403 -4.9401884 6.7398977 -2.0353177 0.34229085 -8.701878 14.147166 1.5459732 4.5912433 -7.1208925 -6.6082344 5.9547453 19.146082 6.994648 4.6706424 1.1301429 -1.3860004 5.333652 10.645363 -23.61201 -9.927862 -8.640554 0.9305889 -13.2376 -3.6233318 -6.5683246 10.724109 -3.3583193 6.5858645 -0.83432114 15.3795595 -9.004643 -4.4663744 3.706934 15.973323 2.2558868 21.20669 13.329731 -3.541336 -15.357302 5.469431 -0.09316114 -2.2587082 -5.9094276 -11.234709 -1.6513923 19.055334 -4.4298344 1.4738195 -9.519064 12.72596 -0.24908021 22.823528 2.646068 17.777966 -6.3462234 7.3478937 -20.453878 1.8699793 9.269514 8.428388 11.496375	(13Z)-3-oxoicosenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (13Z)-3-oxoicosenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z)-3-oxoicosenoyl-CoA.
3276714	-0.88369364 1.9853296 -1.0356718 -1.1673696 1.5756168 -2.4224317 -4.1455016 0.68781847 -1.3560053 -0.17953531 3.8313987 -2.7501009 -0.21864879 1.7213781 1.3950994 0.21848376 0.22898087 0.7177246 -3.9434934 1.7492334 -3.5388155 -1.151733 0.12919623 -2.4475687 1.1741129 1.0575815 -1.165851 2.5724404 -0.08948791 -1.4104496 -0.6028766 -2.5165439 2.5940118 2.858522 0.043416493 2.2625499 0.9661545 1.0603923 1.2270947 -0.9930659 -1.704753 -2.1604645 0.4546972 -2.5827801 -0.09776038 -0.4104302 4.2210298 -2.9050522 -0.8234476 2.0923548 3.0698783 -0.44200027 3.4676776 1.3630879 -0.054356083 0.65948564 -2.523611 -2.075442 -3.0444353 0.13529664 -0.22899845 0.4627269 -0.16553105 1.0242003 -0.60207033 0.5076623 -0.17978741 1.1742482 -1.0448235 1.6620634 0.6776013 1.6294526 0.5181204 -0.62834734 -1.2203574 -0.39050636 -1.0065384 2.1290655 3.9348571 3.7525735 1.4346561 -1.7643191 0.14030278 -0.13248093 -0.597987 -1.4355749 0.66358584 0.5853319 2.811277 0.48763928 -0.06588353 -2.3805585 -0.28256342 0.32816473 -0.5636948 1.2318853 -0.9328732 0.5728831 -2.9514174 -0.2529492 0.39601752 -1.246598 -2.7878654 -0.75602627 1.7125067 0.1022378 0.58896 -1.2753017 0.70117223 0.72095686 -1.3857522 -2.556909 -0.87141776 -0.6702871 3.2569418 -1.292593 1.5195174 -0.092573725 0.21239468 1.49419 2.0841088 -2.0776966 -2.6363926 -1.0656987 2.3324265 -1.7882152 2.2148812 1.5121921 0.09049711 -0.18553802 1.3328743 -0.2506502 -3.1475344 1.0792474 2.2136195 2.1469438 0.009023607 -1.8084308 0.90492487 1.1705958 -0.34508666 -0.44870293 0.7911367 0.9362309 2.722678 -2.783038 -0.27017304 1.821013 -2.7776499 0.6297609 3.337824 -0.8184695 -4.274804 -0.58439916 -0.11300566 0.32290494 2.7827432 -0.21949613 -1.720201 -1.8145196 0.51559496 -0.41178876 -1.9825727 -0.93548876 2.4091532 -2.5678973 4.2167277 1.6993052 -2.4951048 -0.27102432 -1.1504034 -0.20903072 2.973948 -2.006947 2.1646984 -2.025088 1.6828868 -1.846193 -1.5121354 -0.3088146 2.8525512 0.74937844 -1.9043565 -1.9802241 1.8841169 -0.29008672 -3.8183036 1.4156835 0.0946456 0.71338034 3.6773634 1.0350525 -1.2718716 -0.03130563 -3.7901056 -0.95688343 0.6412543 -1.764996 -0.06908195 -0.28625122 0.61380446 -3.8044634 1.3637419 0.21306902 0.07725583 0.6938254 -0.67649746 -0.57784104 2.1091108 0.9124926 -2.6549206 3.6911502 1.5639191 0.36643365 1.7509819 0.15594086 -1.5685403 0.9306574 -0.90596604 -0.83213043 2.5071952 -3.6909711 -2.0076928 -1.2648153 -1.9166191 -0.18045191 2.1804981 -3.9497392 0.84076154 -1.0255557 1.4230953 4.7366896 1.5206391 -0.45261174 -0.19139838 0.08110915 -0.25090578 0.7100039 0.3941025 2.2670834 0.7688267 -2.7639227 -0.8869231 1.1487322 -1.7960521 -1.6137216 1.4911101 1.2777935 -3.493282 1.1721894 0.59411716 2.633378 2.6050484 -0.10851692 -1.836521 -1.0564108 1.5531908 -2.2732117 1.8812433 -2.6736364 0.7487077 0.15767206 -1.2556143 1.1574239 -2.5114255 -0.709017 -0.40598398 0.48048568 1.7129378 2.8594353 1.278613 -1.2948159 0.40306914 3.7670343 5.3425803 -3.8210468 1.923039 2.9694548 -1.2964107 -0.4659 -3.4275346 -3.5561304 -2.9997373 3.1717985 1.8958411 -0.37858853 1.1783531 -0.3538934 1.8192868 -0.47879636 1.12119 1.6342841 1.3109769 -2.9637578 2.0081925 -1.0817187 0.7813681 1.2440861 0.62335694 0.6676826	2-chloro-1,4-phenylenediaminium is an organic cation obtained by protonation of the two amino groups of 2-chloro-1,4-phenylenediamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-chloro-1,4-phenylenediamine.
5284270	6.433492 5.3295197 -3.170454 -3.5571308 -4.6951113 -6.627833 -4.3062763 0.3306681 1.2534359 8.548197 5.858263 -9.620447 -2.0974717 10.7469635 0.19434391 1.0416555 8.591202 -3.305863 -9.942838 5.5733614 -9.537302 -8.649604 -9.230782 -3.131931 -9.617967 3.3946283 2.036033 17.726221 -1.7674824 -6.499548 2.1752157 1.3593129 -2.7556243 8.042211 13.2453985 0.61856973 -3.0937753 4.5697517 -7.84689 1.152496 -5.4526787 -0.34416872 10.062605 -1.3583766 -4.8565936 -3.4448557 3.6795099 -0.6526947 -1.0876552 6.904041 5.5952783 -3.9575531 5.9386544 -0.75571364 2.5061276 4.7532215 1.757645 5.7135625 -1.5800549 -1.5139062 4.3831353 -8.943886 -1.3602623 12.607358 -3.5651898 -2.2160833 3.8977964 5.866462 2.4561048 -5.658551 -5.44183 4.011342 -7.4892793 -0.55602294 4.290271 -5.8560557 -3.9473174 10.541838 5.279483 5.429259 -4.228171 -1.0416461 -1.7791464 9.433545 2.8605566 -8.216244 5.7559524 -4.1912584 15.527375 -6.6626887 3.9228992 -1.4950414 -3.1089954 1.1586245 -3.855592 6.7519965 -1.8056097 2.165997 -3.7627614 -1.0798635 1.4283776 -7.851155 -9.225296 0.86111534 5.72346 5.2629795 -9.145261 -6.270411 -6.379365 9.764038 -10.058967 1.3187734 3.4544792 -0.59231913 6.630058 -6.612626 -0.5921876 0.9042462 6.793987 9.774841 5.0980716 4.6941233 -5.220362 -1.9232352 6.5714483 -13.184177 11.804203 6.7267656 -5.584344 7.8940563 7.3911195 0.2550167 -11.037697 2.4875169 8.594429 0.83506346 6.410727 5.598478 10.461479 7.383846 -8.095014 0.95811796 0.7247397 6.340128 1.4077377 -5.99868 -7.625241 6.757815 -5.7990437 -0.116865985 -3.6908057 -2.8601604 -8.824416 3.5403717 4.483829 -4.171913 6.40934 5.227701 7.65079 -3.603942 -8.386935 2.205599 -8.216425 -6.0394864 -11.596115 -2.73819 9.454244 3.7349756 -6.0878396 -3.1133435 -1.9133257 6.158089 0.7381532 2.6460547 -4.0814795 -4.87258 1.5554103 11.147502 -5.5831223 -1.059815 -1.690476 6.613273 -6.772171 0.7340881 6.3108096 1.4195656 -0.5549761 -0.15394796 3.8630896 6.163171 7.2890267 9.300275 4.563923 -7.796352 2.2427163 2.7692287 6.508486 2.456499 3.4750674 4.616571 3.90557 1.6875163 7.1481485 8.570351 5.2505994 4.831897 3.7704396 -1.195712 2.3712933 5.544825 0.8036202 -3.5518396 -6.734183 -6.469602 0.21299261 3.3076112 1.4235142 -3.9666355 -0.6522119 -0.43995827 3.5654113 -6.6147056 -4.6592946 1.3754177 -3.2124355 -7.4992166 -5.326654 1.3115263 -2.4961953 7.1672 1.5299019 -0.7240331 3.038773 -0.571242 3.3327553 2.8727496 5.876564 0.64105487 -0.3975728 -8.5197315 -7.65106 -1.487106 -3.2832594 2.157497 -3.8370209 0.8217328 -1.1599978 4.7524934 -3.2121382 -5.447338 4.8369064 1.2049174 -2.5737383 3.9476633 -0.35053235 6.7985296 6.2807274 -4.6787357 -0.6010612 3.9281216 -5.651689 1.4837135 -5.238049 1.4406366 -3.9113512 -2.3001926 2.5360234 -3.063257 6.6832047 -0.60863996 -1.4438958 -4.146793 -4.115831 6.251012 9.763829 -0.19267347 0.34493226 -1.9175367 -1.6408875 -8.094882 -10.56625 -3.7171092 -0.034071967 1.4655148 3.1454015 -8.177504 -12.469409 -2.2794468 11.391841 4.8147106 3.6893864 -1.0385662 13.882225 -1.9307932 -5.158263 -14.306826 1.3002801 -3.0452387 1.1810725 5.349729	7alpha-hydroxy-5beta-cholestan-3-one is a 3-oxo-5beta-steroid that is 5beta-cholestan-3-one bearing an additional hydroxy substituent at position 7alpha. It has a role as a human metabolite and a mouse metabolite. It is a 7alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-cholestane.
443851	-2.203714 2.452955 -1.9043984 -3.3957658 -2.0298471 -5.0482626 -2.9408588 1.8008411 -2.483882 2.4368324 4.8941665 -5.4634876 2.0115407 4.8362556 3.543254 -0.9443784 1.7638516 -0.68403673 -8.797473 1.0504013 -2.3181543 -4.6960955 -0.57822084 -6.124575 -0.51100105 -1.3519509 1.103725 6.7154083 -2.2943635 -2.8419516 -0.46189502 -1.8524303 2.4324107 2.1190495 1.774632 4.029671 0.532264 2.3815315 0.18071423 0.5696126 -0.69682145 1.2289639 0.43513528 -4.201718 -2.419658 -0.4569531 3.8428912 -0.5599894 -0.3610607 5.267661 4.8078313 -0.07406019 2.3535519 3.6563745 1.2997122 0.46254236 -2.8547907 -1.5542142 -1.480318 -2.4701433 -0.6517751 -2.4891453 1.0062551 3.8447852 -2.9899776 1.6204396 2.0573626 -0.9383193 0.50183046 2.600455 2.837466 3.0274196 -3.3351939 0.44469154 -2.1208835 -1.1265528 -4.714264 3.8388164 4.0668926 2.435382 -1.494838 -2.3814447 -0.7490697 0.81726503 1.2929063 -2.4187033 -0.0006862581 -1.0107495 5.387841 -0.10110825 -1.1077166 -3.2819529 1.3380636 1.744553 0.8965294 1.805905 1.8105356 -0.117599495 -4.0347404 -1.2510252 1.5304781 -3.01535 -5.7455072 -3.5370672 1.811911 0.7009212 -2.0053806 -0.77554315 1.3981457 -0.05871427 -1.7336566 -2.926665 -4.391798 -1.3666223 2.174738 -3.43589 1.2331791 2.124804 1.7523544 5.5159373 1.5952814 0.6380317 -0.64539754 -0.41785127 3.3281891 -5.0669312 4.05845 5.9023757 -2.1072094 1.7621906 3.359117 1.5957229 -7.36272 1.9291493 6.487446 1.6782365 -2.6450062 -1.1526561 7.9014525 3.948702 -4.0723467 -0.6705779 -1.0705125 4.1948843 7.5009937 -9.768418 -1.3735622 0.4763008 -5.7848787 2.0222096 2.1332886 -2.5882277 -10.231901 3.1877592 1.0029855 0.9574463 5.159922 3.349068 3.336349 -4.8585343 -4.567588 0.53235894 -0.6444176 -4.485264 2.7860153 -2.1678197 6.4338155 3.9870615 -2.7448907 -1.3907975 0.07820512 4.0156374 3.6402001 0.47005713 -0.72009796 -1.5585154 6.6826353 4.0578036 -4.2842846 -1.9745119 3.339058 -2.0269003 -6.948556 -1.019193 4.3079896 0.5687336 -4.731945 1.0941014 0.3812013 1.0511872 3.9555025 2.7154617 2.1215835 -1.678064 -2.1866162 0.3732891 4.2070527 0.05739297 -0.25021827 -0.13556927 -0.010471471 -3.3659205 2.2295856 2.5844665 -0.3443888 -0.8094976 1.1248056 -2.5271153 3.9755325 1.3753816 -0.76470256 3.2855434 0.20469385 -1.3890638 3.4258401 0.9989391 -1.658374 1.5175383 2.6259313 -2.267536 1.0776135 -0.13038725 -4.55654 1.3917542 -7.004897 1.2960764 1.0246587 1.2254114 -0.81540513 -0.04651165 2.3981805 5.2184734 -0.96854955 -2.4694552 -0.2645675 -0.08970832 -1.0128688 -0.7295669 -2.1065574 -2.9346902 0.2623518 -0.9598243 -1.1578388 -0.88866365 0.7791093 -0.7742543 0.30661073 -0.013002843 -3.2875407 2.6220567 2.2087781 4.1166706 0.64192736 1.5050802 -2.4347427 -1.6296731 2.6239195 -3.7118652 0.36450627 -2.3063703 -0.984633 -5.1898985 -3.3807192 1.1677527 -4.1809278 1.8129499 1.8687629 1.8533037 2.3283591 0.35335183 0.66884524 -1.7928675 -0.06782383 6.6184444 5.5528703 -0.36565995 0.6532474 2.3769374 0.9740525 -0.31652755 -7.3510647 -0.59641117 -3.3472307 2.976205 4.653448 -3.1207075 1.6873682 0.63021696 5.8352857 1.8899277 4.2332335 0.117624864 5.3097258 -2.118266 -0.59389055 -4.6078014 0.5626177 0.022007935 2.8414168 2.5626376	3-dimethylallyl-4-hydroxymandelic acid is a 2-hydroxy monocarboxylic acid that is mandelic acid carrying dimethylallyl and hydroxy substituents at positions 3 and 4 respectively. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxymandelate.
45266741	-1.1989324 2.5961175 2.2646608 0.08733691 0.42151067 -8.91097 0.3251973 -0.50687253 4.4929366 2.4258018 0.249409 -3.1208315 -4.4135833 2.8550372 2.0360856 -0.73900044 1.5540314 -3.148506 -9.601767 4.4203367 -3.1215858 -6.0865827 -4.995736 -2.2238545 -3.0697718 1.8815857 0.6345848 1.8460768 0.7555925 -2.1300592 1.1253262 -0.93900865 1.3469731 3.9577568 7.634622 -0.23979975 -2.7463725 3.7262301 1.0573564 -0.3165413 -5.1544247 0.059048433 -0.8797344 1.0701991 -1.1524965 0.7288895 0.22931594 2.9335983 -0.60511243 8.967723 3.2732644 -1.6397053 4.6686187 0.11996729 5.659709 -0.08446951 -2.2389822 3.4876192 -1.9011354 -0.79245657 1.8774772 -3.1464458 0.25330216 2.0955386 -2.484219 -0.67763805 1.2422863 2.3219595 -1.1386228 -3.540522 0.6443732 2.2036445 -3.4590697 1.1574138 0.3071667 -2.8524933 -6.6416016 4.3907247 -0.6412664 0.7771925 -3.0604124 -3.4209576 -2.0494626 1.27018 1.6206447 -0.97186077 4.9217114 0.9738337 2.725922 -0.66548324 0.3531715 -0.05599305 -0.32499552 0.73197114 -1.1695917 -1.8854754 3.1248002 1.7804654 -0.24948734 -2.175375 3.7774775 -0.07998226 -5.951032 -0.11112951 5.283588 1.2896843 0.21415372 1.669589 1.1062038 0.9023761 -3.2588477 2.1794465 2.3626885 -0.80412006 7.156362 -4.698163 -1.4399776 1.350804 4.9160137 3.2886152 4.625631 1.0921845 -5.8276334 -1.5503345 2.2821178 -7.471788 6.3925586 3.2304907 -5.3523655 2.7323806 0.16692597 2.5792882 -4.4405103 5.934868 8.865115 1.7237393 3.4200926 -1.4441674 6.471714 5.335502 -3.222359 0.051048566 2.6964715 2.279939 9.000262 -1.5453645 -2.9418821 6.4896617 -5.4648356 0.9741116 4.324909 2.0577066 -4.695892 0.7442998 0.020306326 2.5870943 8.043873 3.5803447 7.5197587 -1.8247195 -6.856821 0.81269854 -3.0658674 -0.35360166 2.6647623 -1.5578802 11.291428 2.654984 -4.4439116 0.44301307 3.0093443 4.8685155 3.307438 -1.5824217 -1.1972985 0.53545165 5.0278497 4.8312464 -0.16020373 -0.6056238 -4.5713634 1.2178385 -4.0783844 -0.5938543 0.24822877 -2.52108 1.7967877 -4.0972533 2.215594 -0.1259498 2.8543534 2.7865987 0.34928393 3.2449813 -0.9516739 3.910278 0.48383075 0.4172393 1.3370558 1.283129 0.24311675 -0.36723238 2.3010342 4.887281 2.369126 -0.4464983 -0.81151974 0.21218686 0.15817189 3.4567356 1.1058491 -0.46123248 -3.1463299 -1.4726439 -2.7077048 3.1419594 -0.6170665 0.83235633 2.213873 -3.7076468 -1.1375786 -1.0891694 0.3880179 4.538017 -1.4385504 -4.713175 -4.592578 0.17964685 1.105301 1.8802257 -0.0877147 0.879297 1.2017075 2.351351 -1.0334741 -0.47906846 4.4489055 -0.18388502 -4.86704 -1.7413853 -1.7112494 -1.4278011 -1.391318 -0.5313488 3.4440458 0.8738632 -0.30821544 -2.3158016 -1.6646513 -0.67956525 1.7910283 1.1978745 -2.9945705 3.459599 4.035192 3.7598822 -0.13922745 -7.395078 -2.4524093 2.1747568 -3.1588352 -2.1582808 1.1562128 -0.44763225 0.75384337 -1.6234766 3.5211005 2.0104437 4.173007 0.41603592 0.12502621 0.5372032 -0.16431671 -0.3346901 6.3734045 5.9427013 0.5173532 -2.9842632 2.4083486 2.6646748 0.90278697 -1.4244097 0.4515361 -0.12276652 4.421551 -4.487346 -3.105987 -1.6236134 5.455103 2.4531386 1.4059074 -2.9369628 7.1546493 -0.9081965 1.1411333 -6.593126 -0.59036845 -1.7826807 3.4630249 1.6220434	2-ammonio-2-deoxy-D-glucopyranose is an ammonium ion that is the conjugate acid of 2-amino-2-deoxy-D-glucopyranose. It has a role as a human metabolite. It is an ammonium ion derivative and a primary ammonium ion. It is a conjugate acid of a 2-amino-2-deoxy-D-glucopyranose.
122340	6.276415 6.0638204 -1.5137055 -3.5712073 -4.369954 -9.107943 -3.9692574 1.361268 2.8286746 9.053643 4.790331 -8.09891 -2.9228263 9.619982 1.466887 1.7353275 10.906083 -3.911798 -12.757414 6.8150163 -7.5850077 -10.841213 -8.160899 -3.3054044 -9.996624 4.0742908 3.534894 15.417583 -0.86836153 -7.70214 0.6743328 2.021824 -1.0223505 8.870935 12.973569 -0.0018350929 -2.915399 6.3076897 -5.829342 1.1648 -8.197214 1.075399 9.417461 -0.48232692 -4.7699456 -2.0562167 2.6064117 0.86895037 -1.545002 8.432167 5.545822 -4.6103396 7.4997416 -1.4792477 5.254187 5.198626 -0.28352717 7.1859565 -1.5813901 -1.6320817 7.374677 -8.78229 -1.3769531 12.828179 -5.5009246 -3.6155324 3.4853652 6.3055806 2.2888215 -6.5720153 -4.700843 5.1808276 -8.828966 1.5509603 3.5985405 -6.511266 -6.112567 8.565546 3.6309946 4.081225 -4.3808746 -3.0697498 -1.9896281 9.012218 2.5138433 -8.508123 6.4697566 -3.196207 12.544177 -5.034218 4.6071777 -0.9429222 -2.3064866 2.307188 -3.28035 4.838824 0.7007139 1.0735208 -4.0624166 -3.955092 2.8137813 -7.0018196 -10.577339 -0.3250345 7.6358066 5.342517 -9.503217 -5.621198 -5.990795 9.366266 -10.124118 2.476433 6.6355643 -1.0409826 7.857879 -8.034723 -0.6027252 2.07697 7.356133 8.456932 5.0591197 3.061742 -6.645284 -2.314667 6.694751 -12.722377 11.651254 5.9202313 -7.97928 8.023642 4.345911 2.970577 -10.839935 4.120859 10.59471 1.2184442 6.595474 3.42808 10.966528 8.519557 -7.4720182 1.6304371 1.8307992 4.765235 4.653311 -4.9365363 -8.8180685 7.9645057 -7.265976 1.4267888 -0.7884187 -1.5517559 -9.117083 1.9067899 4.1854486 -2.0593057 10.150575 6.6236687 9.832505 -3.8815525 -11.905597 0.89927936 -7.615607 -4.5198784 -11.741117 -3.0919392 13.35279 4.536495 -8.594108 -3.1830332 -0.27745524 5.6069493 2.4059644 2.7862923 -3.4414594 -2.988459 4.203167 12.220559 -3.4573932 1.2301658 -2.849029 5.0755677 -8.166703 1.6601117 5.530956 0.79285496 -0.60529053 -3.5210009 4.0526376 4.800537 8.89386 8.520502 4.615269 -6.7026634 2.528392 4.941098 6.7941103 2.4299273 3.6318014 4.783277 3.7772553 2.463512 6.766858 8.498032 5.2259474 3.6687403 3.47646 -0.7964403 2.9667742 7.047649 2.1908607 -1.1909931 -7.6810026 -6.548096 1.0523076 3.9574518 0.5615747 -3.7870414 0.5777681 -2.1725688 2.8271391 -6.6735916 -4.169986 3.378042 -1.7302988 -8.543888 -7.411686 2.6857579 -0.5497517 6.5119276 2.5264726 -1.055476 2.303554 1.3021927 1.0331467 3.6624167 7.421071 0.9449178 -2.4395108 -8.688021 -6.9879007 -1.1263239 -4.365504 3.112575 -3.027512 -0.8393095 -1.9136142 3.4715374 -3.0632284 -6.6683273 5.415623 1.1167549 -5.0969963 4.062855 1.5751548 8.496627 6.210165 -6.008616 -2.0485024 4.0031557 -6.076604 -0.05577536 -3.4830956 1.1760722 -3.5466316 -3.0826051 3.177549 -3.5094485 6.478712 -1.9206114 -2.5216994 -1.7479193 -1.9523437 4.519206 10.672145 2.2358792 -1.4184408 -4.1513643 -2.0904293 -5.9008904 -7.0550036 -3.4764714 3.231692 -0.38472492 1.7946935 -9.865592 -12.022106 -3.4590185 11.003839 3.6204994 3.006925 -4.1170115 15.738909 -0.4133412 -4.7013936 -14.430019 2.1783419 -2.7334125 4.6345496 5.655865	Ursocholic acid is a bile acid that is 5beta-cholan-24-oic acid bearing three hydroxy substituents at positions 3alpha, 7beta and 12alpha. It has a role as a human urinary metabolite and an EC 1.1.1.159 (7alpha-hydroxysteroid dehydrogenase) inhibitor. It is a bile acid, a 3alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a C24-steroid, a trihydroxy-5beta-cholanic acid and a 7beta-hydroxy steroid. It is a conjugate acid of an ursocholate.
49852441	-1.2825977 2.1373987 0.17555799 -1.2040552 -0.16150771 -5.1951575 -0.7033901 1.2228779 -0.23741779 1.7242709 3.1154983 -3.3415644 -2.677358 0.62887 1.33113 -1.6485262 -0.72208756 -0.9592497 -5.691001 2.9386785 -4.1737175 -2.7091746 -0.9534801 -2.395377 -0.7346099 -0.035771042 0.6847671 1.387087 -2.6876094 -1.4842339 -0.5433334 -1.3518718 -1.5169896 3.3167293 1.9569352 2.9042282 -1.4956448 3.5736735 -1.4761016 0.12756173 -1.2966537 -0.65777403 0.78739494 1.3216395 -2.917166 0.8662983 1.3696195 0.6809952 -1.2953076 4.7695622 0.99513257 2.3508236 2.5597866 1.0756388 0.0036813691 1.4213758 -0.58116215 2.195331 -1.1252967 -2.521161 1.2842875 -2.3156521 2.1161005 1.5397493 -2.029338 0.05492281 1.6219977 0.10579382 0.18012328 0.62467664 1.2162118 0.565213 -0.55019855 0.32577288 -1.5755609 -1.7585739 -1.9884429 3.3750176 2.1072268 3.1129832 -0.6076113 -1.5811888 -0.32312816 1.5542777 0.94430727 -1.4950454 -0.23801053 2.4659543 4.195425 0.24205314 0.101836815 -0.7900797 -1.8845719 0.86265093 0.6736385 1.3388515 1.9439752 -0.667915 -1.1119789 1.4495789 -0.6689123 0.8644594 -3.408865 -0.2691502 0.4012765 -0.40066582 -2.6780858 1.5953727 0.79692805 0.66033626 -4.8342853 -0.5471971 -0.19201629 -1.668776 1.6328973 -0.47031596 -0.8398935 2.0618715 -0.55260944 4.0867105 2.7176201 1.3708563 -3.9377863 -2.5430703 1.3763595 -1.1663898 3.3461592 1.4576852 -1.4517355 1.332252 2.3956027 -0.15594366 -1.1647826 2.490753 2.3056722 -1.213249 1.8870463 -0.7650125 4.043994 0.74770015 -3.7161798 -0.42040288 0.60127175 1.0181036 5.9502196 -2.5397696 -2.278923 3.4537234 -1.2795218 0.52254546 2.6180634 -1.7789702 -0.6511228 -0.46496415 -0.3805336 1.2152411 3.0182128 1.477092 3.4600365 -0.22374505 -1.7354559 -0.11365306 -2.5369847 0.17513493 1.5635303 -0.73565537 4.364279 -0.20710617 -2.0500348 0.8110767 2.0029736 2.551599 2.0269232 -0.913784 -1.219964 1.3383454 5.2629623 4.3563495 -1.9772706 -2.9303398 -0.9493639 2.043452 -2.9540222 1.1452197 1.493239 1.7221458 0.8549769 0.49437028 2.2206547 1.209504 2.3551433 4.005457 1.295107 1.4507194 -0.024917096 0.20158945 2.8833008 1.3641102 -0.39374602 -0.6248308 -1.1954608 -2.8810346 3.1638713 2.9964306 1.6959038 0.31294304 -0.9955403 0.16680811 0.96884704 2.7011452 -0.22588223 0.41997612 -0.8287151 -0.10123977 0.0013645291 0.66467947 -0.9049184 -0.9851927 0.366736 -2.2692697 -1.9327234 0.7980505 -1.1323023 2.6541424 -2.7821743 -2.4237325 -1.3762445 3.1477597 -0.2622678 1.8555552 0.26405272 2.818897 -0.39395255 0.38596132 0.6434588 -0.75245816 2.711671 0.57988614 -3.833364 -1.6344397 0.03608066 -0.9925158 0.23319691 -0.728023 2.0956235 1.2578663 0.7904134 -1.4739952 -1.556068 0.737431 1.7403114 2.3215578 0.4783374 1.1639569 -1.0522097 -1.9142525 1.6864719 -2.3645518 -0.8737882 0.48940414 0.9125836 -2.2687066 1.6729572 0.5471496 0.88430625 -1.6775911 1.7615846 0.39239168 2.0323458 -0.013479471 0.63929474 -0.5782818 -1.6482136 1.6071558 4.6462383 3.0456448 -0.3483469 -2.4998233 2.4408398 -1.0901092 -2.0797732 -0.41211277 -0.2057418 1.4448684 5.8837156 -2.8185787 1.2163725 0.6768885 4.416566 1.4287689 3.6234558 -2.4920146 4.3859305 -2.4180832 -0.58624446 -3.6749213 -1.3295342 0.15879077 3.67703 1.8007238	(2R)-3-sulfopropanediol is an alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of (2S)-propane-1,2-diol by a sulfonic acid group. It is a conjugate acid of a (2R)-3-sulfopropanediol(1-).
88052	-1.3951609 2.2192748 -1.0342467 -2.1643867 -0.9691436 -4.584069 0.514602 2.0822704 -2.2394438 1.360856 2.1743352 -3.002866 0.16922045 -0.18098906 -0.1838626 -1.3672316 1.423734 -0.76133895 -4.8846536 2.595086 -2.8644059 -3.830395 -0.8515124 -2.9491441 -1.7751482 -0.14710486 2.0491078 2.3331983 -1.2364564 -3.5260623 -0.7132804 -1.8261869 0.6149971 3.4393578 2.5841017 4.3235397 0.083364695 2.6547897 0.78364825 4.52973 -2.0764241 0.23861235 -0.19632372 0.14200892 -3.917736 0.87747264 0.9706913 0.6434832 -1.2308656 3.1082141 3.015156 1.460017 1.312795 1.6741266 2.180879 0.86716187 -0.013533436 0.97968185 -0.16888657 -0.8285556 0.8455496 -1.7498617 2.6715045 2.6008432 -3.869212 2.788857 2.70489 1.9879014 1.3718828 -1.1267246 1.9133024 2.6456494 -2.9154568 0.4087183 -1.8727641 -0.6786363 -2.7182436 0.48469496 0.39493582 3.0137641 -3.8928237 -2.847334 -0.54393184 2.8380904 2.0861166 -3.2090638 -2.3048851 1.3160208 1.5645986 0.38041598 -1.0056391 0.73759127 0.11988549 3.0232246 -0.79473066 0.46322507 -0.017253228 -1.5032003 -2.0654602 -0.73180634 1.3326744 -0.21649985 -2.404981 -2.7252526 -0.6628699 -1.1156809 -2.6759791 0.4256476 -0.29869288 1.2219138 -2.8598049 -1.8202503 -2.7898703 -0.3921256 -0.6133669 -1.5870001 1.0064563 3.4627633 0.7112267 2.5453281 1.0753103 0.55701715 -1.5340778 -1.9081457 0.90657705 -2.5357547 4.8828025 3.7125316 -2.4938767 -0.16022974 3.0023613 1.1665438 -3.382578 2.7547662 2.2801976 -0.6032384 -1.0641819 -1.3514115 6.7441697 0.74140435 -0.15695837 -0.8239049 -0.057628892 3.3829668 4.4358683 -4.4029946 -1.6257291 2.7949383 -1.9734123 0.06987832 1.2913982 -1.0843924 -3.3731716 0.99179196 0.57932913 0.45000112 4.2549157 1.2858052 3.4169738 -1.3001552 -5.1851225 1.294261 -0.8029003 -1.7865088 0.6819803 -2.866205 5.251844 2.5450847 -2.423762 -0.54062945 -0.4463424 2.578719 2.1934772 0.7449194 -0.3900063 -0.6446029 5.413422 3.2611907 -2.9717174 -4.007329 2.3194613 -2.6072886 -3.4163492 1.7469329 2.1282437 0.8630382 -2.578575 -0.22653146 1.7792017 1.222393 4.575869 3.0866375 2.212057 -1.2557265 -1.1241643 1.1955601 2.6512418 0.89772016 1.3262583 -0.7633693 -3.6207018 -0.875447 0.98141277 3.099837 -0.94276845 -0.41993243 2.2291915 1.0137633 2.842607 1.8357769 0.8311917 0.7626061 0.92333335 -1.3421975 2.421278 -0.751198 -2.5705674 -1.6515849 2.4490995 -0.650208 -0.95988184 3.2990215 -2.973012 2.7560399 -3.5033262 0.9043681 -1.7823241 2.6720805 -2.6488998 1.9282854 0.087741226 0.99540806 -2.7994165 -0.42625418 0.517409 0.20089427 1.5618558 -0.8546761 -2.4606657 -0.5876031 0.13060287 0.4822893 -0.5029988 -0.4715768 1.5871007 -1.8750592 -0.8714085 -0.25433344 -3.0170305 0.3307016 3.8978975 1.5964987 -0.72458124 1.8925349 -1.0559938 -1.0681207 3.9904964 -1.9241614 0.81474614 0.21003322 0.43684897 -3.197215 -0.529915 -1.7548659 -1.1076332 0.5802413 3.2427537 0.32045656 2.7913945 -1.1863139 -0.99852026 0.20891747 1.9383452 2.6281915 2.0345557 0.34333208 -0.5245974 -0.24494433 -0.74445087 -0.9753486 -4.292762 0.6392447 0.8488833 1.0990292 2.6379144 -0.8199327 0.59257495 0.01981482 1.9371847 0.2610309 4.3286657 -2.2079587 2.2248569 -2.0350587 -1.5183592 -2.3686562 -0.45868742 -0.37060302 3.3111765 1.4124125	N-formyl-L-aspartic acid is a N-formyl amino acid that is the N-formyl-derivative of L-aspartic acid. It has a role as a mouse metabolite. It is a N-acyl-L-aspartic acid and a N-formyl amino acid. It is a conjugate acid of a N-formyl-L-aspartate(2-).
52951894	3.6967287 6.995461 -3.3664908 -3.049697 -5.944598 -7.051823 -8.462977 0.8832628 3.024349 10.513852 11.047312 -8.521814 -2.2707107 13.697984 6.0150175 -3.8252413 15.040648 -1.9790311 -15.553956 3.4490073 -2.6959834 -17.612198 -7.637549 2.0075126 -6.2284193 0.033695653 -1.4996345 15.2444 -1.5706825 -10.351653 -0.38515648 -1.1592926 -1.4883026 7.211179 8.837544 2.1197531 -1.0108083 7.5746922 -3.9665756 -2.8164055 -3.0127964 7.3694434 14.129034 -10.944876 -3.4462998 -5.319878 1.6753738 -0.9992924 -1.8556281 6.037739 9.681257 -6.5512786 8.053101 3.012481 1.095769 9.574056 -4.884199 2.1139739 -3.9968784 -1.3758855 11.21885 -6.1407094 -4.974118 11.985626 -5.652304 -2.6209514 6.3811183 6.837281 1.6904483 -1.3793834 -7.635921 1.5089593 -10.64717 0.5607195 4.7236867 -4.0801997 -2.8995984 13.209495 5.860611 9.347007 -0.789235 -3.7847672 -0.17216769 8.824608 1.2259222 -5.93612 3.7109225 -5.661039 12.636639 -4.772049 3.0115156 -2.8588567 -2.337533 0.7666623 -1.4853783 6.656111 2.9745905 6.2220545 -8.5056305 -5.7962313 -3.0749643 -13.190629 -8.887802 -0.77951115 9.350042 6.31508 -2.3239837 -14.995235 -2.358942 8.478185 -10.358808 2.4216623 -1.3859017 -3.431359 10.913309 -3.9915948 1.8148931 -3.8382845 4.909938 10.573837 3.3820643 0.552946 -5.0963907 -2.8201942 12.259421 -14.752933 10.672694 3.7588534 -1.6617362 11.013643 3.94883 1.2909837 -8.641662 2.666449 12.884305 6.6246977 2.7019958 2.410208 8.5833645 12.654149 -5.16893 -1.6967682 -2.1879413 4.3737535 6.969696 -9.034358 -8.094389 3.298452 -6.8001957 -3.3131578 -0.38040143 -4.8611345 -14.140215 2.3270326 2.9352016 -1.4000916 5.8787956 4.605543 7.3589644 -8.487644 -3.2503273 3.8567848 -4.235202 -6.1311917 -6.164227 0.8427179 14.2307205 5.199536 -14.389445 -6.601837 3.308616 9.147991 2.38987 0.8724145 -1.5610675 -6.2790246 0.72570026 6.708211 -3.8844264 3.0500145 -1.1185716 4.066111 -13.326315 -3.7099352 4.1037297 -0.08565646 -14.494707 7.395251 2.1480172 1.3572688 9.875836 2.801329 2.4082222 -4.9857473 4.6454544 -2.0770376 13.394008 -0.1842086 -0.20607276 3.3184955 -1.018249 -5.388443 3.335648 11.120974 1.4025007 5.259139 8.665916 -1.8747816 7.6216035 7.0358615 -0.9150585 4.6647024 -3.7468197 -10.180415 5.531813 0.4593944 -2.1305182 0.2253474 0.48042372 2.2029498 5.8861027 -10.272541 -6.42315 -1.4645724 -2.3730366 -7.776811 2.7766736 2.023907 4.8377905 3.261879 2.6771824 7.602395 4.7178183 -6.937071 -0.88354325 2.629806 3.175398 -1.4136928 -2.676481 -13.341211 -3.5198057 1.7671138 -8.78519 3.645434 -7.8288326 -6.3671 0.021445697 5.246374 -6.7581854 -6.427168 2.996268 3.822398 -4.674642 -1.6489478 -1.7967917 7.807609 4.9435024 -2.7773783 3.83373 -2.5843236 -8.26182 -1.1189137 -6.990167 4.6938214 -6.874334 -5.193113 -0.24768691 -0.5522888 2.4505243 -2.2896607 3.809998 -3.7069101 -3.3112001 14.019724 9.65611 -2.9395783 -0.14459987 7.7359056 -0.67933005 -5.5094957 -15.209335 -6.085201 -2.0725374 6.2687874 2.2289875 -6.0188346 -8.431581 2.235135 12.004041 4.3922086 5.711448 0.05103032 18.146229 4.6376686 -4.70742 -13.731975 6.351486 -3.2996314 1.0022125 10.434854	17-epi-17-hydroxyazadiradione is a limonoid that is 17-epiazadiradione substituted by a hydroxy group at position 17. Isolated from Azadirachta indica, it exhibits antineoplastic activity. It has a role as a metabolite, a plant metabolite and an antineoplastic agent. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a 17-epiazadiradione.
71583	0.34391612 1.3625576 -0.6970115 0.98990726 -1.6799508 0.24081786 -0.3140339 -1.2968233 -1.3526862 1.4841733 2.791982 -0.090643674 0.9377007 0.06917917 -0.290286 1.2019078 1.8687601 -0.12577885 -4.0374136 1.6688219 -3.0314085 -1.0629799 0.26363945 -0.53788656 -3.1038983 0.8621396 -1.4455642 2.6228714 1.4674449 -1.0477844 -2.6942296 0.033920676 2.8646216 3.5640101 1.0425506 1.6250452 2.1733673 0.105521455 1.2762321 1.3960309 -1.8546405 -3.1561127 0.67859334 -1.6423261 -0.8915587 0.18732074 2.2535648 -3.7306886 -2.7989874 -2.0788372 2.4638324 1.0543089 2.8824573 0.41966867 3.1634629 5.289669 -2.0275617 0.28441802 -1.4542323 -1.0972105 1.9954522 -0.9880841 1.8473499 3.5163636 0.15544106 0.8976179 1.2851658 0.6803865 0.38771492 0.6165909 0.6918379 3.0419602 -1.9711163 -0.2608004 -0.80327106 0.6855631 1.7716641 0.007413 2.5622077 0.047196127 0.82626563 -0.3573746 1.4349867 0.1435779 -0.39125925 -1.5309511 1.6230695 2.2301917 2.4700809 1.1716554 0.37202948 -1.9063456 0.544713 1.1426017 -2.6359425 2.2426863 0.6587983 0.27020788 -0.12235169 1.1767938 4.5537333 0.9490375 -0.79563713 -0.442697 -0.800859 -0.13097583 -0.113076344 3.2061758 0.71445113 4.097527 -1.2946697 -1.5375123 -1.2195513 -2.2578354 -2.159513 1.7397181 -0.95172817 -0.15157305 -0.5314667 -0.37811238 0.36471748 -3.3933308 -2.3171778 -1.0528922 -0.80317444 -0.6200386 1.6109062 0.596418 0.28550643 2.4843903 0.48545513 -2.9299977 -3.4669964 2.6527202 1.8566663 0.6798363 1.4823089 -0.35991827 1.4921098 -2.3044982 0.5936936 1.2272874 2.0695572 0.6098959 1.3996534 -3.2299051 -1.9142289 3.1106155 -1.3308232 -0.8187228 -0.9348706 -1.9474702 -0.2976454 0.87755597 1.1792607 1.0732522 2.0169654 0.37526536 -2.4158046 1.1986042 2.001093 -0.04178925 -3.227569 0.56290793 -2.1509132 -1.2640268 4.755633 1.9794025 -1.220679 -1.0316572 -0.4116547 0.54842895 1.402891 -1.6509234 2.3602836 -3.0077722 3.0288694 -2.366568 -0.31711417 1.154851 0.3537933 0.9622559 0.22991121 -1.5651772 0.9659526 1.2932252 -3.0898416 1.4168278 0.9029241 -2.1495419 3.0442064 1.5684006 0.9076245 -1.6418197 0.48704347 1.1603255 1.9988608 -2.7515402 -0.30377465 0.002724002 -0.090191826 -0.9185627 2.4144194 0.013873648 1.1713247 -0.7110052 -1.0375292 -1.2678804 0.70440173 -0.67741364 -1.0397657 2.8735375 2.3714476 1.0619055 2.9145823 0.8619846 -1.5779657 1.5618671 0.3775444 2.5373487 2.2867656 -3.394187 -0.14424142 -0.2648409 -1.079561 -2.0481725 -0.27429277 -4.165606 2.6076818 -0.30862173 3.0021667 2.5842478 1.8706568 0.82740366 0.75890565 1.3108399 -0.10033178 0.112653814 -1.3600478 0.88197374 0.46913165 -1.2208943 0.27947205 1.9146004 -2.1583652 -0.46279082 1.2772292 -0.20690021 -3.2339625 -1.0438459 -0.14713597 2.2433908 3.153077 1.3479817 -1.6727386 -0.6226308 0.50881785 0.4167985 0.961601 0.38966048 -0.03468844 1.8750507 0.12912747 -0.9849374 0.23965704 -2.3361766 1.7548441 -0.0017666519 1.680483 -0.28566724 -0.5982189 -0.28873432 1.16524 0.7810857 3.7304208 -2.7382996 -0.503746 2.153009 -2.004102 -0.5741249 -2.6779444 -1.802926 -3.9877064 0.15843216 0.4140885 0.7252087 -1.0428202 -1.2727122 -0.83455694 0.782152 1.8242596 0.9719631 -0.23998977 -2.4639182 2.0562847 1.0011787 0.08559184 6.1222024 2.5456026 -1.7401394	Deuterated chloroform is a deuterated compound that is is an isotopologue of chloroform in which the hydrogen atom is replaced with a deuterium. Commonly used as a solvent in proton MNR spectroscopy. It has a role as a non-polar solvent. It is a deuterated compound and a member of chloromethanes.
10975022	-3.4893715 15.298799 2.9795284 -5.4626327 2.332085 -37.208344 -6.7135425 4.656523 11.609079 6.310555 11.7242 -18.123125 -9.7255945 24.423761 15.626857 -4.1948614 13.180055 -8.853395 -45.773037 20.729265 -13.0630455 -24.883259 -11.810785 -16.363771 -10.029774 1.7556854 1.9036297 18.952257 -2.3505135 -10.934946 1.3432086 -2.4019551 9.021044 13.502037 23.572165 4.579461 -2.4284253 14.662214 4.3218665 -1.9184153 -15.338935 7.816486 -3.1782227 -8.913625 -0.26454368 -3.0582128 9.354537 1.7993306 0.87606305 31.649189 17.858522 -1.919973 12.620528 5.3509507 15.064365 2.2835076 -13.174592 4.2982864 -7.8929877 -1.6678618 -0.39063781 -9.320844 -3.38646 7.6618047 -7.8676796 1.3851414 4.4856796 6.5002513 -2.2005165 -5.504869 5.2400684 4.317199 -12.986506 8.657808 -3.5205898 -13.460301 -30.223503 28.990501 9.70453 14.467665 -8.2120695 -14.916548 -4.754378 2.814302 5.9776945 -3.785463 8.051116 -0.8221875 21.170061 -11.409246 -3.1349905 -12.436081 -1.0276423 3.3288238 0.97988784 -6.9734135 12.429653 2.7122421 -8.215596 -3.2303162 9.783243 -10.608571 -24.590414 -2.9859598 18.298407 9.188344 0.12317115 -6.50406 5.743023 3.441098 -13.641478 3.8836896 -0.7040149 -5.22327 27.98174 -16.986834 -2.576526 5.6229153 16.514534 18.714634 17.019575 2.431772 -19.634277 -9.344146 18.28628 -33.845543 24.738142 18.002356 -20.792929 11.193394 3.6315 4.863549 -24.108719 18.118134 38.43802 14.134417 3.8318458 -11.818492 19.78416 26.25151 -11.956612 -1.228764 2.3423371 11.185981 40.804607 -18.03011 -11.163522 19.264101 -22.049152 3.14812 23.957724 -1.2928253 -29.259552 7.430571 -6.669645 10.604386 26.478966 11.5975 23.121532 -18.317207 -23.678606 3.045276 -10.425856 -5.932957 20.397375 -5.694251 48.23678 16.373278 -14.714115 -6.6128554 10.041685 17.32644 17.719126 -4.7949185 -0.7448904 -0.2563302 19.878777 11.615392 -10.248493 3.3408375 -5.1767163 -0.5351049 -25.462965 -5.266946 6.182143 -6.9888844 -5.832696 -6.0606656 -0.26703054 -1.1255561 17.311747 4.519765 4.3837543 8.370647 -6.9968386 6.8685327 9.647408 -0.72560775 -0.18056382 -0.10942744 2.8667605 -14.21188 9.245635 18.971924 5.8424535 -1.9301376 -5.6086087 -3.101843 7.74792 11.4049015 -0.8941258 5.5858264 -6.975372 -4.7389426 0.5856272 12.085215 -3.663201 4.4982247 3.611003 -13.550849 -0.17397313 -13.234545 -10.94418 6.4048986 -13.08755 -11.512513 -0.92114735 -0.4180246 9.39794 -2.0474968 6.6814337 17.430511 8.142181 -2.062661 -10.810407 -1.3553972 10.3674555 -0.2791118 -16.941822 -11.206547 -4.2898474 -10.866513 -7.3037567 -1.5277191 12.335423 0.7757353 5.6172576 -8.957854 -7.8155446 0.16701716 5.4193935 13.5059 -3.5240188 6.8920975 2.2028391 9.80769 5.3122125 -24.918707 -6.2134256 -5.243113 -10.765884 -13.110198 -5.727147 4.6608186 -9.434807 -4.2881217 7.775411 5.471889 10.926768 5.385377 6.319402 -4.1259565 0.58689183 15.734497 30.137756 14.717579 4.634082 0.06356024 10.864112 5.5265203 -11.4657 -14.48059 -5.7801085 10.531531 16.439587 -15.143929 -0.61655945 -7.456355 23.79381 8.112822 4.3020215 -4.3933864 29.900011 -4.078128 8.407027 -22.047379 1.4935436 -7.8055196 11.570424 10.399995	Kaempferol 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside]-7-O-beta-D-glucopyranoside is a kaempferol O-glucoside that consists of kaempferol attached to a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] moiety at position 3 and a beta-D-glucopyranosyl moiety at position 7 via glycosidic linkages. Isolated from Ginkgo biloba and Mentha lavandulacea, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cinnamate ester, a kaempferol O-glucoside and a beta-D-glucoside. It derives from a trans-4-coumaric acid.
51351754	-1.0862423 5.7345138 -1.1151315 -11.810061 -2.204491 -12.274148 1.0622761 6.181279 -4.82329 0.06197749 4.760156 -11.66225 0.6837828 -4.695452 -3.6828847 -6.1017976 -2.4375856 -1.6369351 -10.8160925 6.441378 -10.355064 -9.331874 -4.161586 -10.028393 -4.6640177 3.5329697 5.8146005 3.9338474 -5.8384295 -10.422571 0.39140505 -5.142318 1.8885217 10.576205 5.389928 7.745777 -2.142814 6.8902707 0.31976813 13.321497 -3.7042162 -0.38756385 -2.75293 -1.9483438 -13.959723 0.42647594 -0.94051653 4.2454696 -4.773731 8.716977 7.9383774 3.902946 -0.053385966 6.038354 8.243099 -0.3334 5.0444746 2.2678201 0.30954725 -3.849427 -1.2673213 -7.527935 10.154421 9.00901 -8.9552765 7.5252504 7.6594825 4.753908 0.47280633 1.9146057 2.1588972 8.156513 -10.64801 0.2587082 -6.8693686 -1.2601486 -6.534956 -0.26541382 0.75201935 9.691731 -12.253473 -6.3545947 -3.4021828 8.278658 7.1969485 -6.9589972 -1.3897102 7.4425764 8.28036 0.8289516 -1.8247931 0.59368855 -1.6044531 7.937874 -0.9452961 3.3577578 1.8709319 -1.7552192 -6.3393774 3.2267241 4.382471 3.4135854 -5.7335095 -6.169058 -1.8368691 -4.472522 -5.5456853 0.6292366 -2.4914627 6.862108 -7.4158487 -5.865576 -8.746067 2.432953 0.49150613 -3.0804431 3.464169 7.6622615 3.5683544 9.006182 3.819056 -0.06030352 -7.031091 -1.6262707 3.798872 -8.235077 13.888729 14.255073 -2.9546416 1.6941837 14.015782 1.6746969 -8.48849 8.753844 8.775348 -2.8313272 -4.180446 -0.33834964 18.792309 -2.2642374 -1.8042334 -2.6216924 2.380618 8.3381605 13.264856 -15.426921 -4.230865 7.204404 -7.456408 0.5848204 2.8894384 -2.5160117 -7.5754848 4.7424517 -0.47540554 0.83931255 10.453889 5.866531 9.251105 -3.7551231 -12.493075 0.68881243 -4.1725426 -8.570345 1.7437365 -9.69421 15.336425 6.034151 -6.7688837 0.27302092 -2.77375 7.7980523 2.8248866 2.33434 -1.6998296 -5.0598636 17.886192 12.709843 -14.59876 -17.57001 8.625062 -4.169049 -8.560942 5.5644937 8.937667 6.454167 -4.3938665 1.3631893 6.105218 8.290309 10.37203 10.324345 3.928268 -7.790658 -3.1734514 0.78065175 4.513828 5.002382 2.530619 -3.202564 -9.014206 -3.4360523 3.155314 7.067313 -1.6563793 -4.0658145 7.6706204 3.9801517 6.951499 5.7818065 2.3161216 -0.066211045 0.050555944 -2.0427096 4.2689304 4.1112094 -10.575931 -0.5006155 8.091192 0.7658541 -1.2071847 5.5918612 -7.886458 5.391419 -14.940832 1.5600276 -5.8694034 5.4105425 -9.799726 7.955113 1.1514624 4.984334 -11.924693 -5.378325 4.080339 2.986112 7.1384835 -0.46123654 -2.6124387 0.35800508 3.331827 1.7515104 -0.54469943 -1.1642967 3.1589994 -5.897915 -2.0623195 -2.7811313 -6.954719 2.5573146 10.954468 4.412373 -1.8287307 5.773122 -4.762415 0.44617438 10.685022 -4.7728252 3.2436664 0.32474256 1.2107763 -8.654137 -1.684585 0.0075621605 3.4770067 1.6776583 6.400855 4.1313295 8.50767 -6.655992 -3.4691448 -0.3527411 4.7595797 6.7163296 9.58742 -1.0328455 -1.9954882 0.31929478 -3.249312 -2.7912717 -9.008863 0.97283965 1.1501783 3.5937796 10.109976 -0.979314 0.8204946 1.7364668 5.511541 -1.6476464 15.337132 -4.039734 7.90133 -6.1411414 -4.2541 -10.770048 1.3810401 0.17557742 7.444712 4.372561	L-Ala-gamma-D-Glu-meso-Dap-D-Ala is a tetrapeptide comprising L-alanyl, gamma-D-glutamyl, meso-diaminopimelyl and L-alanine units in a linear sequence. It is a conjugate acid of a L-Ala-gamma-D-Glu-meso-Dap-D-Ala(1-).
11636816	-0.95929515 1.2230922 -2.2123797 0.31881332 1.4214993 0.7087941 -1.1699773 0.39337158 -2.926423 1.6921768 1.8854909 -1.3184333 -0.48104498 0.7910317 1.4512198 0.03635879 0.7868267 -0.8470826 -4.1745067 1.3895661 -1.1968083 -1.6134973 -1.0327082 -1.7355593 -0.40247756 2.3640385 -1.2060287 1.6629099 1.6233692 -3.790846 0.804023 -0.036600918 -0.82113385 3.521295 2.1808414 0.43457285 -1.4773548 3.9724424 0.102780946 -0.90424424 -1.3079054 -1.4918895 0.17932612 -1.8366671 -0.53080654 0.6433456 0.54929423 -2.5503855 0.5065486 1.0183861 0.05306404 -2.1102479 2.3864994 0.264746 1.618568 1.1680188 0.38262808 -0.44911265 -1.7030846 -1.257559 -2.3014665 0.852167 2.4620013 3.9055986 -0.92977875 0.6636044 0.25188625 -1.177772 -0.58481026 -0.29445565 -0.7036163 1.0846562 -1.5758668 0.9747689 -0.47495025 -0.06638947 1.4535279 0.5369366 2.9972987 1.0810242 -0.8498993 0.6942595 -0.74010116 0.6080757 1.2603952 -0.42872566 1.8664898 1.4497461 2.2160563 0.40129426 0.13491897 1.4349067 -0.9684006 -0.36397487 -1.4829061 0.9351193 -1.7419691 0.32925916 2.7092052 0.3089101 0.7451576 -1.4496222 -0.39284104 0.041203022 -0.6481226 1.6910561 0.2192503 -0.77790785 -0.86379176 1.5222609 -2.5456672 -0.90321386 -2.6439855 -2.2631187 0.59105206 -0.34177908 -0.10149954 2.648582 -2.144989 1.3421929 1.4516189 0.07548773 -0.7258158 0.7309121 0.8123372 -3.6263313 2.582948 1.5555749 0.496337 2.360599 3.2859983 -1.966547 -3.5361233 3.2894819 1.383235 1.099992 1.0167378 -0.4451813 1.8546363 -0.9205033 -2.2268858 0.73842037 -0.056042023 -0.7027284 -0.46472254 -1.8188261 0.4035402 1.1240369 -2.519287 0.695505 0.2835673 -1.3579357 -1.2717698 1.2552531 -0.75218713 -1.7376357 1.6590123 -0.91205645 1.1074116 -0.9486855 -0.9145217 0.16204277 -3.5177698 -0.6482785 0.11852628 -0.6166371 2.8592408 3.4684167 -0.7840174 1.6629707 0.8738264 0.8817171 1.1627614 1.5237684 1.0097057 -2.7782445 1.7729081 0.9428293 -4.4749975 -1.3257158 1.2270257 0.41490984 -2.052888 -0.06524723 1.6364901 -0.096254185 -1.6307898 2.3672962 -1.1404886 0.20113817 2.1832583 1.2221063 0.06894183 0.98556125 0.70599866 -1.0752535 0.4836688 -0.14854668 -0.2802748 1.1483858 1.5702685 -1.7406486 0.70559067 -0.84837264 1.129092 -1.1403967 0.08403814 1.435231 -1.3710634 0.40388224 -1.5446621 2.1564264 3.1236038 -1.7889127 2.4819095 0.505073 -0.9207386 0.85253406 -0.53218263 0.65972894 -0.25407633 -1.5448631 -0.6429111 0.5694526 -1.3142123 -1.2360067 0.358337 -1.05578 0.22682959 -0.55322486 1.3749412 0.5032565 -0.92534554 0.007458329 0.6149104 2.75753 -0.7345498 -0.5443444 -0.7789189 0.9541564 -0.2582027 0.7213627 0.4044224 0.8752662 -1.9925733 -0.623003 1.2045112 0.89427644 -1.555934 0.46244335 1.537839 -0.49067637 0.83673483 1.8407744 -0.705997 -1.5953038 1.5466034 -1.1669736 0.30624244 -0.8091902 1.8668506 1.0188415 -0.08286897 -0.32185873 0.5577963 0.7382129 1.1205306 -0.98820853 1.7586949 1.897038 -1.399049 -1.1133727 1.2335923 1.2208135 3.4075522 -2.1951091 -1.7036737 0.528093 0.05341842 -1.8462446 -3.4858148 -2.112129 -0.8425032 0.93221134 0.4154272 0.36166966 2.4819813 -0.8909714 0.44443345 0.83434945 0.58568645 0.066129655 1.5391954 -1.1467068 0.92188036 -2.3937387 1.7662194 3.0498557 1.9476992 -0.105654255	2-dimethylaminoethyl chloride hydrochloride is a hydrochloride obtained by combining 2-dimethylaminoethyl chloride with one molar equivalent of hydrochloric acid. It is a hydrochloride and an organoammonium salt. It contains a 2-dimethylammonioethyl chloride.
86308542	-1.2498745 2.9883375 -2.224486 -0.2890792 -1.1521959 -2.8540027 0.22911873 2.6434746 2.4927106 -1.2830914 1.3892496 -3.2322288 0.77584463 6.0623274 0.46816203 -0.67151934 1.2148257 0.7808812 -6.5005116 1.460591 -2.4284687 -3.7836409 -0.30934426 -2.0537536 -1.2852253 -1.4410465 0.5668831 2.3341749 -0.46640316 -1.7333411 -1.0940206 -1.4784548 3.2914438 3.0268588 2.6313214 3.6679559 -0.28123033 0.6159084 -0.5199387 -0.065400764 1.8498547 -0.8146305 -1.3181984 -3.7409618 -0.31869054 0.86824554 1.8790112 0.49297148 0.77330697 0.34439802 2.5237799 -0.9633433 0.4219728 3.1903474 -0.6181461 -1.8388526 -0.706705 -3.311964 -2.2774427 0.17830524 -1.9453082 1.6102606 0.0038109124 -0.27969232 -1.7727648 1.349268 0.539149 4.148714 -0.8584299 0.62595737 1.8117803 0.12104848 -1.34807 -1.9220268 -1.5667573 -2.24814 -1.9988285 3.1657853 4.2030606 3.7353153 -0.46160373 -4.2830496 1.1183361 1.1901358 -1.090916 -0.39406848 0.74378514 1.3188493 1.910763 -2.2971156 -1.5811124 -0.26831955 0.4014311 0.25060546 -1.1149608 2.6188328 0.5286656 -0.79396975 -1.8574703 0.42199773 -0.58065504 -2.5057652 -4.777659 -1.6506308 3.5218601 -1.2708968 1.452864 0.19840583 -0.41091707 0.11495797 -1.9259837 -1.9150045 -0.7333128 -1.0737953 3.7295015 -0.94416505 1.4218787 -1.5409136 1.5375644 3.8047945 2.386346 -0.5976324 -5.5776825 -2.853479 2.9837565 -1.6331401 3.9320393 0.8834038 0.31255728 2.3048525 2.7905512 -0.5313157 -5.171474 1.2916533 6.687454 1.9077966 2.0835707 -1.617209 3.666809 5.2756205 0.35992658 -2.85435 -0.6625014 4.132936 4.4360514 0.028728805 -0.8411167 2.6800096 -2.1815312 -1.0310111 2.3559432 1.353853 -10.338635 -0.5147156 -0.81210536 -1.5824584 5.372403 -0.27693254 -0.8436855 -3.5014818 -0.7603367 1.5181589 -3.8416674 -1.4242834 3.0735388 -4.2981915 4.744239 2.07856 -1.6449888 -1.9557394 -1.0636227 -0.03967789 3.0914488 -3.4814348 1.2185912 -0.886302 2.722214 0.860716 1.2637422 2.825904 0.7252382 -2.1393175 -2.365245 -0.9079511 2.0358078 -4.045907 -2.2290573 2.7251854 0.86514235 -1.8631737 3.8491542 2.6665287 0.277139 -0.8955105 -3.7689843 0.79861337 2.325997 -2.450923 -2.1331682 -1.1234846 0.10768399 -4.377036 2.1885457 2.311626 0.65976405 2.007215 1.1279577 -2.1490524 2.7166605 1.0160108 1.1836288 3.8811874 1.0251788 1.9769107 3.9512389 -0.43439654 0.80230826 2.1148252 -1.3403668 -0.4456339 -0.1925326 -4.569612 -2.2634826 -0.66185474 -3.4237912 -2.033386 2.9652696 -4.118866 0.9451071 -4.2704186 -0.19599098 1.880158 0.5888344 0.537219 -1.4959693 -1.5083447 0.023733452 0.09216296 2.345047 -0.42373407 1.6304069 -4.8044043 -3.4271061 -0.5872903 1.7031993 -1.2680024 2.519097 0.80668926 0.681556 1.345055 2.8586898 0.9644895 0.5151891 2.0342407 -1.9161363 -0.28559732 1.5881033 -3.5240643 0.8288769 -1.4681252 0.40282768 -3.5866537 -2.9484034 2.214724 -3.5489595 1.2645973 0.2602187 0.39897305 0.817736 0.1574267 2.5724905 0.61103857 -0.08587211 3.6803634 2.3413608 0.5362552 2.882951 0.98362345 0.76864994 -2.2486715 -3.618826 -2.2484596 -2.4707782 1.8867326 2.884186 -2.5758224 -0.8917963 0.6787052 3.2653196 0.21975604 -0.1160765 -0.39630085 4.0968165 -2.0283968 0.5922264 -1.6332576 0.5174779 0.08153812 1.8215423 1.0543044	Dialurate is a barbiturate anion resulting from deprotonation of the carbon bearing the hydroxy group of dialuric acid. Major microspecies at pH 7.3 It is a conjugate base of a dialuric acid.
5702273	-1.3372577 2.2170892 -2.2869647 -2.9803724 -0.43967766 -1.6195787 -5.56118 1.2851171 -2.4364653 0.31167534 6.876376 -4.8088474 -0.63275874 3.7445202 2.5602431 0.63169235 5.0654006 -1.1389296 -11.731333 2.8644848 -5.1875944 -5.0085363 1.1316407 -4.7472606 -2.2688355 0.4952515 0.595369 7.2055554 -1.7187304 -3.6796799 0.2485493 -2.054304 4.851682 8.124514 1.5247384 6.988366 2.143745 1.7776656 -0.91000307 -0.09832361 -3.355926 -1.4631249 -1.0806701 -5.9489098 -0.74027973 -0.9270559 6.9910097 -5.0182757 -0.17395173 6.3557 3.7600174 1.2217876 5.628777 0.74410903 2.307772 5.589903 -0.9464014 -0.5173565 -3.1393535 -3.4046345 1.6798257 -1.5430707 4.136876 4.848679 -0.8329093 -0.84695095 3.6986187 3.2279375 -1.5746372 3.318147 1.9220622 6.0219097 -4.3568068 1.0511682 -1.6436799 0.6041957 -1.9948552 3.6115701 7.9927297 6.377977 -0.8909461 -0.7786261 -0.2883958 1.4838316 0.9442881 -2.89202 1.1565759 1.2061347 8.501796 -0.34699535 -1.9312426 -4.649648 0.82155484 3.7625601 0.7358445 5.304299 -0.23441526 3.3941035 -2.465054 2.6956263 3.8310797 -2.1206722 -3.6694803 -1.9360268 1.4359524 -0.48607317 -2.8051138 1.6221122 2.1425474 2.915105 -4.773022 -6.1338487 -4.9749985 -3.0064325 2.5243177 -1.7191492 1.1759487 1.9301802 -1.5950304 3.9818838 1.5032792 -3.7427454 -3.0731425 -1.0454193 1.5365032 -3.5070276 4.946452 3.5224106 -2.2660112 3.9694216 3.1650317 -2.2799447 -6.451432 3.9389849 4.226248 0.3514585 -2.6957247 0.30362755 4.788032 2.336103 -4.2493076 -3.416918 0.0627031 1.30922 6.1247725 -10.169382 -3.31893 4.3385386 -7.40378 0.90276206 3.6826096 -2.840733 -8.371837 3.2002945 -0.18289049 0.81242406 4.65008 1.2049211 -1.0245444 -4.688661 1.1537347 -0.7389745 -5.2706604 -4.0626698 2.3201485 -1.6122322 8.230347 5.431689 -1.3156685 -3.0962381 -1.3610607 1.9478663 4.7415824 -3.0956564 2.2735152 -3.374729 4.775611 0.8410303 -4.090115 -0.92997146 3.4879484 -1.6760963 -2.6146116 -1.447676 4.1995554 0.8920178 -3.3628166 2.8532693 0.69214493 0.6737227 4.4607487 1.1553648 -0.05903496 -1.5685613 -1.2951232 0.48641098 0.55556035 -4.1589746 -0.035275772 -1.6112013 1.8130223 -5.2964177 3.7863345 0.658148 -1.4510254 0.12808079 -3.2172937 -1.7587609 3.4229164 -0.75998616 -0.88735795 6.6024656 1.5882171 2.3381333 2.3363829 2.088496 -1.8288097 3.5494578 -1.390241 1.0157533 4.555586 -6.8672514 -3.2251232 -0.50083447 -5.717665 -1.5847653 3.2348385 -5.24193 1.7239882 -1.2137595 2.8618877 7.4152746 0.8135748 -0.95744765 -0.016666263 1.0798899 1.8080376 0.75711954 0.24028918 0.36848608 1.0680197 -1.9867988 1.5437342 0.14292046 0.24886805 0.9695859 2.1373823 0.4258677 -3.4436884 1.6068478 1.5430655 6.4490204 4.5244355 0.9977798 -5.5106797 -2.1439946 2.791179 -2.2448702 2.7592974 -1.7749294 0.6773022 0.7251167 -2.1804209 1.2781368 -3.0103724 0.066903636 1.6505386 1.3741391 3.3656235 2.3786664 2.280624 -3.6202302 -0.58793104 3.8267632 9.004359 -5.110834 -0.2754531 3.6346428 -0.6922812 0.8188869 -8.012894 -4.1560383 -4.5754223 3.6803806 4.7576246 -0.57148206 0.6534344 0.31889433 4.2922807 -1.2070975 3.3003888 1.3812587 5.3752174 -6.5223966 1.2935495 -5.1977453 0.31746817 6.277818 -0.61596227 0.25337893	Clenbuterol hydrochloride is a hydrochloride that is the monohydrochloride salt of clenbuterol. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent. It contains a clenbuterol(1+).
70678571	-1.524189 5.47986 3.1589394 -0.8825675 0.03236273 -19.982403 2.0298843 1.2753283 9.732356 4.4087768 1.5332714 -5.128539 -8.830441 4.439877 4.748751 -4.5694323 2.0582194 -7.173477 -19.342857 9.701461 -8.635101 -12.971176 -9.090826 -5.377274 -6.735649 2.3327582 2.8382812 4.341458 -0.9980272 -4.381003 -0.608025 -2.1064224 2.3716686 9.574803 13.536091 1.4434791 -4.6665416 8.362608 1.8945682 1.183346 -9.557131 2.2481766 -0.54884905 2.6670074 -3.3735533 1.0245017 1.4131902 3.6624534 -3.776032 17.290442 7.0811405 -0.94732636 9.935714 2.9135504 11.855662 2.2335665 -4.5444274 7.7346654 -4.2997103 -1.7729485 5.7204847 -5.3928156 0.19540252 2.3189352 -6.838954 0.604192 4.737268 5.124198 -0.43029207 -6.8611436 2.4535553 2.9736743 -8.007257 1.8914156 -1.6874799 -8.117144 -15.374616 9.375362 1.565402 3.7492077 -6.5162444 -8.886569 -5.6189995 2.9096103 4.0055003 -2.4727457 4.652245 4.5298395 6.1787057 -1.2945123 -0.5110916 -0.98634565 -3.601111 4.0506587 -2.7419257 -3.0186584 9.961071 0.94060755 -0.78456473 -2.0288754 5.590031 -1.0777997 -12.758656 0.6885606 8.141068 2.6203852 -2.6571875 -0.4783588 2.1454546 2.9111164 -10.4470415 5.327383 4.8335395 -2.4318101 12.674419 -7.135248 -2.475802 3.7272992 8.237197 9.196705 10.48683 1.056591 -10.670194 -6.8900847 6.500049 -15.093281 14.683167 6.0252934 -9.84425 7.0112634 0.6971878 2.5791104 -8.801185 13.223665 17.166685 3.4186916 7.368653 -4.5809555 12.919974 11.223169 -6.732363 -1.0578933 3.937128 3.9478214 19.837643 -4.9970555 -7.1532955 13.717628 -8.482815 0.46108386 8.587226 1.6161922 -5.4347496 -0.03230709 0.76943034 4.6653476 15.597079 5.235077 14.4238825 -3.233665 -15.06872 1.5311484 -7.9630594 0.79823047 5.1311 -4.859503 22.908827 5.7268295 -10.903621 -1.2398857 7.670048 8.825304 7.4963646 -1.4266042 -2.1303756 1.3881068 11.357161 12.106848 -1.5372165 -1.7117739 -7.741805 4.656128 -9.661201 0.04419574 0.20603597 -2.4161468 2.7733803 -6.190129 3.7725942 0.009989141 7.723274 6.503368 3.814201 7.334349 -1.9274638 4.4940696 4.261256 1.6482618 0.50346136 0.0493839 -1.0800726 -4.2381916 7.0936356 13.940622 4.1900697 0.76397747 -0.8846173 2.125278 1.6970809 8.900153 -0.63570744 -1.567187 -6.9923835 -1.8070557 -2.1467721 5.764068 -2.0356772 -1.8077803 2.2684593 -5.2203 -2.9175048 -2.6578016 -2.8385754 8.49643 -3.0713181 -10.743627 -6.09284 2.8442252 3.6909 3.2985854 -0.25888222 4.9434648 1.7565451 3.2238588 -1.555137 1.0151737 9.51593 -0.94059604 -10.512359 -4.8224363 -2.044787 -2.9950347 -3.1535616 -1.2668672 6.1724257 2.1914754 4.454655 -5.3720293 -3.045599 -2.5601106 3.4324937 3.8419735 -5.2554536 5.5509257 3.614743 7.237632 1.3935155 -13.165829 -4.092946 3.1556787 -4.456248 -5.302053 3.783205 0.8991132 0.38917372 -4.3298445 5.1755557 5.544006 8.694587 0.53716284 1.3566891 0.82779366 2.7082868 4.625033 14.004155 10.690317 1.1095467 -6.2507296 6.110064 4.53324 -0.74504495 -3.54138 0.7261927 0.7548605 11.359986 -9.112248 -3.234924 -3.9180315 11.639993 3.7907753 8.370761 -6.309232 15.099955 -1.8232931 2.067526 -13.234719 -2.7803438 -3.5595067 9.359195 3.079676	Heparosan-N-sulfate D-glucuronate is a carbohydrate acid derivative anion obtained via global deprotonation of the carboxy and sulfo groups of heparosan-N-sulfate D-glucuronic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion, a carboxylic acid anion and a heparosan D-glucuronic acid zwitterion. It is a conjugate base of a heparosan-N-sulfate D-glucuronic acid.
12767955	1.2806946 6.0149775 -2.759501 -5.7229347 -2.255292 -4.7949977 -5.9731483 3.04471 -3.677555 3.3161874 6.522782 -6.315723 2.169027 6.498468 2.5866256 -4.2460365 3.163474 -1.498675 -10.223548 5.4057302 -3.0829897 -3.8520486 -1.1453232 -4.2378316 -1.2811769 -1.7775118 -0.24221498 7.2752833 -1.6887863 -8.304537 0.48853335 -0.63038975 -0.33879274 5.7953024 1.79602 5.4371343 0.64060634 5.7713113 -0.5237638 1.8884312 -0.95416987 4.439947 2.669757 -5.707158 -1.1540842 -2.8001907 5.8445845 -4.158824 0.10105093 4.3892493 7.5424423 -1.5195159 2.7709904 3.3876066 0.47990242 -0.63795996 -0.351067 -6.444845 -4.3205395 0.47817755 -1.8401332 -2.1977606 0.2773632 4.359606 -4.16902 3.441162 0.9095179 2.0960832 1.1124661 2.3354542 -0.48284024 2.9330478 -4.220322 0.06307162 -3.5965202 -1.8382415 -5.3585525 4.995768 5.5986423 8.165117 -0.6587381 -2.4605463 2.093666 1.8582038 0.28950208 -2.5875638 1.3138989 -0.12163688 6.8229218 -1.7096447 -3.6641772 -1.9808996 -0.37432313 3.1406922 0.21697521 3.368518 1.15074 1.4947298 -2.2377465 -0.7513211 -3.2301545 -7.3244395 -4.4712105 -2.7445047 1.9762821 0.48429197 -0.07420167 -7.931234 0.6483933 1.1571206 -2.545492 -3.2298307 -6.647211 -1.8766187 4.009205 -2.2196171 3.832832 3.0547373 -1.4065797 3.870762 2.443282 -0.28283823 -2.848529 -2.732975 5.5055547 -8.888205 7.0147614 3.2209392 1.3450948 2.9344628 7.775212 0.59553295 -8.433361 5.7655087 4.7859387 2.2207155 -1.2084367 -1.9862783 3.743564 5.6196156 -3.258853 -0.8740393 -5.104044 1.2307386 9.289842 -8.41252 -0.2049105 3.0373166 -5.037682 0.58432126 4.992372 -3.528983 -10.886154 3.0281818 -0.31850055 -1.8959644 2.9431841 1.3866061 1.7690387 -7.220437 -4.024008 -0.7792397 -4.476216 -3.5672646 3.4547038 -3.1480825 9.859979 7.999746 -5.468965 -0.78503656 0.56640553 0.8478775 5.6418204 2.4540052 1.1716987 -4.819279 6.620458 5.3913393 -5.5399747 -2.4378428 7.036415 0.9196897 -4.824833 0.71944124 1.4019611 0.7314067 -8.003134 5.99633 -1.5593606 1.6481328 4.934716 -0.1870889 -0.10578495 -2.981023 -2.6478863 -4.858944 3.5401173 -0.1858494 -0.8278006 0.5433907 -2.0767784 -6.158723 0.8038508 5.2751255 -0.26751602 0.23278749 2.2846937 0.35012886 5.588013 5.1149445 -1.0990226 4.459786 1.9632927 1.0725925 3.0591161 1.6414958 -3.2664518 4.578791 0.4928889 -2.269191 0.60263497 -5.501141 -6.331436 -1.3780589 -8.099246 0.60129577 7.7034655 -0.12105428 -0.5094647 -2.6890557 5.48127 9.717376 -1.0037572 -3.6932945 -0.9835448 1.3647666 -2.979819 0.7157804 0.12382392 -1.2303 1.4134656 -1.4452362 -2.840167 -0.09713858 -2.4828742 -4.267003 2.2212987 1.049784 -6.302363 1.3840094 1.0063411 3.9212055 3.6005192 -2.370447 -3.003438 0.53808427 1.7546219 -1.7180136 1.0726413 -4.554026 0.12890156 -1.8468893 -3.0921676 3.7554617 -4.2885685 1.0948178 -3.139612 -0.12603308 -0.9110432 4.3513136 0.7843332 -2.7858937 2.5057716 4.8412027 8.616833 -6.740671 2.8865728 3.7741985 0.9293065 -0.9252068 -9.389583 -4.367712 -4.3436146 7.3128147 3.5582438 -1.9384404 5.054332 -0.4656307 4.6463985 -0.22900978 3.3799765 1.7640833 7.1759357 -5.1906834 -0.3112108 -7.2653756 0.30785364 2.0061796 -0.37002814 5.3378015	(R)-furalaxyl is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate that has R configuration. It is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate and a D-alanine derivative. It is an enantiomer of a (S)-furalaxyl.
11308672	-6.5756497 10.618686 5.8098917 -1.2634485 -0.5733499 -27.729132 -7.0199833 -4.939817 11.975554 5.378019 9.667977 -15.866416 -11.477499 25.054201 12.769879 0.7907839 11.606329 -8.241951 -36.883812 20.958363 -6.6617556 -17.293459 -9.179049 -12.136798 -11.531096 4.116626 -1.2427531 17.568752 1.3773415 -4.984542 7.939531 -3.7104497 8.350013 13.9056015 19.411097 3.182242 -6.779244 12.564315 2.4874432 -4.7003884 -12.2197695 6.5696697 -5.3727856 -6.678356 4.822891 -9.276753 5.917313 -1.0307281 5.2560225 25.670242 11.193387 -8.37878 13.720322 3.4918008 14.868761 3.5835974 -7.7052927 6.70708 -8.370265 -6.3748727 -2.4107323 -9.663015 -5.9174657 11.986065 -2.1845677 -9.509837 4.644955 4.673876 -1.2434456 -4.905471 2.2424736 6.0451207 -7.9026394 5.649655 0.2661246 -9.920003 -24.281227 25.016088 6.691687 9.039701 -7.30149 -11.769126 -6.2360444 2.0736578 7.961199 -3.021511 5.05351 -3.4975226 21.37374 -8.667041 -3.7889903 -5.025564 2.012886 0.39398694 3.1899376 -1.6295328 9.55447 6.1556435 0.17151402 -4.6346483 11.089096 -10.811739 -20.096556 -3.005855 12.169105 9.949593 -0.3371336 -6.380541 5.644262 7.0674033 -9.820674 3.4047685 0.00503242 -4.632794 23.651163 -13.649203 -4.230891 4.5419 12.185698 10.517928 16.964743 4.7965426 -14.860426 -2.3979566 14.154664 -30.213573 22.715553 11.696975 -21.14099 11.412423 2.0692916 5.104117 -20.443281 16.68458 32.499294 11.4056015 8.074093 -2.6015365 18.995964 21.086721 -15.702185 -1.126008 0.68979466 6.5788007 31.00631 -15.372838 -10.450773 16.024647 -17.913342 8.036743 16.481182 1.4558886 -24.746002 6.224891 -4.4467545 12.091008 25.711653 9.146942 22.822266 -13.4108095 -25.766441 2.1431713 -10.04808 -4.7917495 15.532944 -6.0897474 36.939808 15.259615 -12.23018 -1.2565571 9.685439 13.328707 13.073759 -5.861873 0.01053603 -0.88716865 15.316929 17.420185 -7.5601153 0.68195933 -7.584715 3.0460622 -16.793272 -4.8071055 7.473083 -9.236108 -0.8757646 -5.5237107 3.8517923 2.0437942 7.1000333 3.594182 4.509653 6.451582 -5.0140424 8.645302 4.235522 -3.4847908 2.926871 1.4128333 7.4838634 -4.907655 10.440141 16.029186 7.416279 -2.1183746 -8.358529 0.14209582 1.7235065 11.468594 -1.354892 2.1424851 -7.948682 -7.6613436 -1.1539545 9.46777 -2.0195527 6.4224296 5.724235 -9.516841 4.146731 -10.891473 -4.9570694 10.345009 -10.530742 -14.834329 -1.813189 -0.14630692 5.10079 -0.63943076 6.056948 11.782798 3.1270049 -1.4297353 -4.7730384 0.9700653 9.261544 0.9582542 -15.583578 -6.5205436 -4.780793 -8.328737 -4.287558 -2.8872497 10.781994 2.334586 4.0817432 -6.4377103 -2.8576381 -1.3566777 1.563733 9.708941 -0.26007408 5.0081882 5.58161 6.215529 1.9462061 -21.713396 -6.7681565 -0.81606764 -11.411405 -12.068877 -0.67316735 3.6220894 -5.355127 -4.7379484 4.3467555 3.81909 8.045482 2.6035876 2.8899744 -4.1697445 1.0522435 9.725918 25.785578 12.897099 4.6718388 -3.2175493 9.851907 3.1524978 -11.243136 -10.105823 -9.834007 6.0920353 17.597065 -14.438819 -0.69965434 -4.408561 19.644266 3.8400426 3.501398 -4.332791 27.676231 -5.508507 7.773019 -18.907629 -2.2355738 -6.430642 10.895416 13.414542	(+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside is a lignan that consists of (+)-lyoniresinol attached to two beta-D-glucopyranosyl units at positions 4 and 4' via glycosidic linkages. Isolated from Indigofera heterantha, it exhibits inhibitory activity against lipoxygenase. It has a role as a metabolite and a lipoxygenase inhibitor. It is a lignan, a beta-D-glucoside, a dimethoxybenzene, a primary alcohol and a member of tetralins. It derives from a (+)-lyoniresinol.
544739	2.7537987 0.49141145 1.7476953 -5.4534373 -0.7855928 -2.6036835 -1.4543511 5.091564 -4.0142007 3.9270957 5.462465 -5.4149904 2.1662092 -2.1376061 -1.3754181 -4.0847526 3.1384656 4.204982 -7.853631 -1.2520579 -4.457032 -3.0531545 1.7871345 -11.15257 -3.2514775 3.5391533 1.5840163 9.013136 -6.0929294 -4.042034 0.9690172 -3.165145 0.29025567 7.3412886 5.273507 5.7434096 -1.9058019 10.367416 -2.120133 6.6114597 -1.41015 -5.9722443 -0.35890183 -3.885077 -7.4962225 -0.92835104 0.03182417 1.7304723 -0.39022952 6.3073053 6.462606 2.727786 5.8032904 4.088621 4.4557323 -2.5367508 1.5836998 -2.6351864 0.36586958 -2.5549877 0.38045 -9.740421 1.7185704 11.39833 4.6357837 -0.31745967 0.37868702 -0.76468956 3.756223 -0.63171124 -1.7693601 -0.16943839 -5.58623 6.6319504 -0.90219784 0.7547212 -2.524796 3.8165379 2.0068328 1.324717 -5.531675 -0.015383989 0.8931704 6.4917727 2.1481628 -1.1222469 3.621879 2.695163 10.042261 -4.7307887 1.5341365 4.9302673 5.329503 1.2274159 0.8892635 0.5775942 2.9957516 1.8381078 5.7202005 6.3402324 3.9587026 3.7484386 -1.7612522 -0.27446872 -7.683778 4.2330265 -0.37163383 1.1877979 3.7789466 9.502548 -4.8729095 2.7788153 -8.231425 -2.6709597 -1.2920206 0.23216164 -0.5721606 3.1280792 4.4165163 7.3144946 8.002248 2.5486684 -3.6155186 -1.5023688 1.940683 -12.4919 6.5687065 8.19135 2.2238688 7.7580156 9.354762 -6.6007743 -4.2829 4.1345716 4.1979504 -1.6924561 2.9290824 4.448703 10.874171 0.56632835 -8.225889 -0.43850031 -0.18959352 4.126363 10.122539 -14.732528 -4.9283457 8.739425 -7.506103 1.9709337 1.8503821 -1.3778286 -6.992445 3.9271507 -4.3014326 2.945666 2.9196975 8.420655 12.420069 -1.1488316 -7.5993147 2.2289674 -5.8962564 -6.980042 4.0504994 2.2545621 6.0150733 10.254725 -5.263725 4.559581 5.0609484 8.812588 -1.8620985 1.5617037 -1.4365097 -2.328373 12.135555 6.439983 -10.675944 -9.4163885 3.5515003 -0.36647666 -3.2447581 2.2767131 5.250675 2.6184034 -2.9681654 1.7661661 3.5391185 7.3069835 1.6493285 9.245276 -1.7514793 -1.181349 1.7290729 1.5655402 0.4498069 3.6764479 4.274595 2.3740122 -6.103483 -1.163167 2.995946 3.0651352 -1.2544712 -5.290573 0.2629067 0.5529315 0.734228 1.0342976 -2.2044754 -0.29543996 3.7865663 -6.412003 0.85210145 0.28372914 -6.683078 -0.43784088 7.5078073 -1.0631694 -1.6534185 3.8309863 -4.7419734 3.139451 -15.590563 1.2433392 -3.048065 0.9862944 -4.2873387 5.525237 1.3325536 3.1358814 -4.768705 -4.0413895 0.6436352 1.6835726 8.680163 0.3807807 -2.9369004 0.10334629 0.065247886 -0.30077457 4.1825614 -2.9285915 1.9420002 3.4826875 2.9819386 -1.9174857 -4.3727884 5.7736444 4.22711 1.5142195 0.07016905 0.87286437 -0.370183 -2.1232655 3.6279066 -6.070872 -4.3965816 -2.5556977 1.0069032 -2.6546512 -1.4248704 -4.971728 4.117661 -0.6754867 0.10323592 -5.198544 6.7788744 -2.0641468 -3.51932 -4.668284 2.1321275 3.1529365 1.1629088 5.753633 -5.116273 -2.0588017 5.2598557 -3.3095703 -6.94213 -0.87993515 -5.7971683 -1.7360893 7.0198207 3.0819612 0.7264786 -1.7938106 6.396742 5.594556 8.971922 2.8494565 7.2343073 -1.3944293 1.9316145 -8.198317 4.460046 2.4045272 3.395094 4.080128	T-butyl hexadecanoate is a hexadecanoate ester in which the carboxy hydrogen of hexadecanoic acid has been replaced by a tert-butyl group. It is a hexadecanoate ester and a tert-butyl ester.
56683117	-3.1067984 2.7098165 -0.897671 -4.066113 -0.4571571 -8.859184 -7.8845043 2.4732685 -1.5699872 1.7809871 8.433191 -11.094639 0.16296674 12.179303 6.3357153 -1.7487565 3.854547 1.2552831 -12.939353 5.867957 -4.97344 -5.624211 -1.5701754 -7.090584 -1.932413 -0.15316097 -3.4327645 12.764508 -3.3651109 -3.9752934 2.9920022 -4.176428 3.272596 5.3527336 2.7670486 5.3286023 -0.6891835 5.2845407 -0.46748444 -1.870441 -2.9948199 2.325976 0.02777937 -7.248548 1.5700756 -6.80223 9.421826 -5.5439935 2.216348 7.7054715 8.580448 -1.9024549 4.9590244 4.658834 0.7847348 0.73821574 -5.5256476 -3.526495 -3.8836236 -1.541089 -3.3007467 -6.4784145 -3.6188607 7.4586964 1.0542797 -0.075594425 3.2446077 1.207933 2.0078576 2.7501307 1.6652476 -1.037112 -2.2307017 1.4550972 -3.605401 -1.81711 -9.432635 14.669183 7.6916037 7.9555 -1.6404319 -3.0118375 2.015533 1.5489858 2.0251675 -2.4985712 0.13171798 -3.4466374 15.624933 -5.1107144 -3.6488948 -5.3746066 -0.9605296 -1.8654792 0.18246233 1.693759 1.8360482 0.8884722 -2.7891567 1.3194772 0.21110821 -7.6346292 -6.5057764 -4.3713126 2.7694073 3.3399498 0.3393663 -6.967608 3.2134442 4.0394797 -4.7536464 -1.5897769 -6.386102 0.14818858 8.9612255 -3.9525719 0.09820513 0.36560914 4.5310864 8.2049675 5.577993 1.1909838 -4.425336 -0.5931159 8.51532 -12.74757 8.909621 10.006271 -3.5062954 2.4875286 5.5258594 0.7379506 -10.097914 3.1924682 11.238926 6.6642113 -1.7137092 -2.4738815 6.2421584 7.7896 -4.752838 -1.0822538 -2.6530707 4.9869704 10.636954 -10.85346 -1.7767432 1.780654 -9.325255 0.5226173 6.9134636 -3.39605 -13.913649 3.4840834 -3.2708702 2.513419 6.062288 1.7550789 3.6349015 -8.738653 -5.7770553 0.362238 -1.9102486 -6.524074 9.66911 -3.3820739 11.25966 6.947896 -3.9341378 -2.928639 1.8395698 5.8264484 5.4188128 -0.6846582 0.4543569 -3.3339381 7.3011537 4.407976 -7.937147 -1.6207051 4.589716 -0.2176997 -9.346323 -2.5891984 4.9879756 1.4792176 -6.841963 5.327206 1.5692357 4.029895 6.676447 -0.50008005 0.10710831 -0.36225793 -4.487478 -4.0008173 4.9790993 0.46116394 0.106120795 -0.37969482 -0.111182734 -6.031137 2.326754 5.660386 -0.8278689 -0.77722216 -0.71146315 -0.9805817 4.4790206 3.752557 -2.4750013 2.7988427 1.8304533 -3.898574 4.097462 4.231804 -1.5535204 4.7512865 -1.1933031 -1.1824489 4.035649 -8.096492 -9.625982 -3.3943567 -9.5737 -0.8088261 6.348243 -2.4071836 0.71167123 -3.0111358 5.014762 10.304089 2.7044637 -4.7133574 -1.3144605 1.1213956 -0.107927166 2.7210712 -2.1695926 -2.21086 0.84480107 -6.7155848 -5.7913985 -0.20620887 1.9768369 -2.7140925 5.094874 -0.11175847 -7.566631 0.25177908 3.0876486 6.9470067 7.68339 0.9007604 -5.638248 -0.60519546 4.249937 -5.3791184 -0.28810668 -8.328598 -0.4516462 -5.656689 -4.88427 4.600942 -6.619038 0.83945835 -4.1257243 0.4584611 1.2719742 5.0103245 1.6361922 -6.504248 1.5056072 9.71972 13.930432 -3.4682834 3.3336477 4.996157 1.2823374 -1.1096306 -12.550709 -6.138174 -7.387028 10.037682 8.27375 -3.3465922 3.3850818 -2.3420954 8.786755 1.0561109 3.5097063 2.17949 9.38774 -5.320056 4.0213485 -7.9208198 -0.8815732 -2.9066792 1.436665 7.4101467	Egonol-2-methylpropanoate is a fatty acid ester obtained by the formal condensation of egonol with isobutyric acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a fatty acid ester. It derives from an isobutyric acid and an egonol. It derives from a hydride of a 1-benzofuran.
86289522	-2.1497395 3.7979627 -1.7216437 -2.8501935 -0.21346818 -7.404888 -6.5631194 3.7898011 -1.0626608 1.8038373 7.020846 -7.266653 -0.5101657 9.650274 6.3181505 -1.8792057 4.7453485 -0.0012955554 -10.430099 3.7605045 -4.2869797 -4.437835 0.56633085 -4.4483514 2.0615246 -1.0369288 -1.6678324 6.351582 -2.6849039 -3.4627786 -2.1002188 -1.2891897 4.2415752 2.5426538 0.31980875 4.559077 1.067075 1.528041 1.6386085 -0.605947 -1.7621161 0.59850776 -0.91408455 -6.472271 1.5795255 -0.84027743 8.425822 -4.0264287 0.87516207 5.542832 6.639084 -0.14401095 2.6521454 4.1975245 -2.2443817 1.07963 -5.9513927 -5.399834 -4.5856495 -0.46287158 -1.7834613 -2.5106795 -2.0118237 -0.2568579 -0.21452545 1.331815 0.72484004 2.9314828 -1.8561466 4.575147 3.2162082 -1.1622033 -1.257049 0.5428785 -2.9575799 -3.7706974 -5.8138685 9.330317 6.9784846 6.9851527 1.3901327 -4.781049 0.87551975 0.10305196 -0.29736882 -1.0728292 0.42258877 -2.3907595 8.327295 -3.1553726 -1.0274704 -7.297523 -0.84879476 -1.0531197 1.572758 1.2012824 0.52180195 0.19597897 -5.3958573 0.44678056 -1.5612911 -6.7970123 -6.593851 -2.3873951 4.7669253 0.8585359 0.25479224 -3.2820423 2.709394 -2.164231 -4.0672016 -1.760376 -2.1226044 -0.74659526 7.4813504 -3.7553554 0.7978617 -1.9359667 2.9794924 7.269043 4.046439 -0.16447818 -5.028939 -3.1397617 7.889359 -5.488703 3.5903726 5.2200656 -3.6209006 0.5007644 3.4085145 1.4449835 -7.196599 1.2058896 9.364297 5.8441944 -2.3883781 -6.105953 1.9071226 7.2306266 -2.3882473 -2.7945504 -1.8997742 6.174523 10.535975 -4.9573884 -0.76625234 0.7608921 -5.764812 -0.6194055 9.682904 -4.285509 -14.378305 2.268803 -4.2948813 1.2529835 4.740478 0.52233154 -1.1047823 -7.6905203 -1.6414442 0.73468095 -1.9288671 -3.1708758 9.725938 -3.7104397 10.62913 4.0832787 -2.4944577 -4.5794687 -0.5624204 1.4093447 6.411142 -2.8842351 2.0080016 -1.4993306 4.8944583 -0.03374558 -3.974468 2.4989803 5.2310615 -2.4623218 -8.55996 -2.9883757 2.404637 -1.470518 -6.6322603 4.4947968 -0.66685987 0.85048705 5.4199557 -1.1808566 -0.23590305 0.22843114 -7.9512486 -1.8727977 3.7942724 -1.6183817 -2.5819936 -1.8160089 0.9551056 -9.37836 1.1793228 3.4643173 -0.9272813 -0.3113777 0.28396112 -2.5715573 5.1642003 2.3605561 -2.4835062 7.2435927 0.4801925 0.93726605 4.2363343 0.75289917 -1.1043812 5.2766953 -1.4293128 -3.7474298 1.5653881 -8.565134 -5.113525 -3.21131 -5.6800075 -0.32264778 8.835505 -4.356584 2.517754 -5.8725934 3.5654206 8.791589 3.6109674 -1.039675 -4.360674 -1.5794549 -2.9224813 0.52264667 0.7079989 -2.4566548 0.45985138 -7.367782 -6.6542478 -0.058473706 1.7971945 -2.570862 4.3923287 0.0046595875 -3.362399 2.0700245 0.9272763 5.8756323 4.659806 -0.31152934 -3.922197 -0.8320187 3.7201936 -5.0439906 1.6031961 -7.51547 0.31866145 -4.724218 -4.7084913 4.859812 -7.3383927 -0.26373208 -2.0790486 1.0324202 0.8450824 5.7244225 5.101932 -2.5123265 0.7423875 11.227561 9.608436 -1.6970242 5.2752795 5.317578 1.4204624 -1.5616403 -8.395136 -6.936732 -5.2005115 6.633456 5.1522636 -4.263876 3.4727767 -0.4189542 6.787273 1.9597995 0.89378965 1.3719468 5.9382205 -2.2696176 3.4099312 -3.454747 2.3024578 -0.82619303 1.8589449 3.717537	Baicalein(1-) is a flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of baicalein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antioxidant, an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a hormone antagonist, a prostaglandin antagonist, a radical scavenger and a metabolite. It is a conjugate base of a baicalein.
90284302	0.21136943 6.235192 -4.4106817 -0.7183518 -1.1880316 -3.8335435 -10.299472 -1.9932972 0.8585512 3.4395163 6.060511 -3.3633897 -2.9606147 13.107153 -3.8577435 -1.235088 15.608534 -3.517343 -13.882399 7.2108326 -9.478262 -5.6103086 2.0158246 -7.498538 -9.321185 -0.8271172 4.7873354 9.772219 5.34303 0.21292946 -2.770463 4.2196 4.367565 10.507945 2.7035332 1.2804223 11.698331 1.8467914 -3.918806 -4.946982 -4.014944 1.1767973 3.3626049 -10.885673 -7.0921617 -6.147296 1.779933 -6.010098 3.232225 0.43023312 6.775674 4.5391154 6.5605116 3.3464975 -1.7536274 8.344898 2.246566 -8.40809 -3.9173684 -5.361967 5.426886 -1.0894979 -2.0415394 6.280516 1.0170856 -0.053976595 6.7856355 3.7387772 7.9658785 2.668281 -3.2715664 5.5890536 -5.9986796 -0.34459138 -4.630797 -6.0621758 0.8082409 9.309628 12.921396 2.0650065 4.985165 -3.629185 -2.4453163 -0.24136254 5.4504023 -6.1884117 0.13398969 3.3322847 16.263834 -2.9428403 -9.134165 -9.606686 6.0807247 -1.6745371 -3.3273256 3.543571 7.5331583 -2.0678973 -2.9999366 4.487434 10.65769 -8.914334 -2.304305 -4.2246995 -3.1221063 10.081221 1.7507696 2.5225813 -2.0200803 7.780273 -6.9972405 3.2112937 -2.3007908 -4.8666086 -3.0153842 -8.537947 -6.5608106 1.7340825 1.3601661 4.5416293 10.407739 -6.984916 -6.3292494 -3.0200982 2.8476267 -11.524889 14.509857 5.3498173 -1.7380075 9.117489 10.447621 -5.3515906 -14.061786 9.244246 15.559824 8.167405 0.59811485 -0.08983806 7.0342984 5.889003 -2.9072835 4.2698183 0.047771215 7.8600383 8.276494 -20.824986 -7.8039703 7.439113 -8.452461 2.5019412 -1.0916232 -6.997804 -6.4234595 7.5264063 -3.8921006 -2.503001 10.9801655 11.384958 3.921267 -7.6849627 -5.5607004 0.5287753 -0.6449709 -4.257969 -5.2666445 -4.399802 16.06657 0.67502755 -6.5223856 -0.008881506 -0.5997381 2.1643448 13.146825 1.3021353 6.6176114 -10.432047 8.99478 -0.26868445 -1.8425168 4.55009 9.281262 3.215186 -5.189682 -6.223807 10.370746 0.523875 -11.28189 4.62157 8.216386 4.862195 12.181099 6.386051 1.5070751 -9.915054 3.3439643 -4.312355 5.5711303 -3.8142123 -1.93411 7.931579 1.6112705 2.1330512 0.22530791 4.9860945 -3.8078067 1.6371179 -3.7070756 -2.6526272 7.047007 2.6298182 -6.621664 7.6217103 4.7613926 -0.16396679 10.292782 2.5351708 -5.128102 2.432666 -6.072261 2.0343287 6.9822574 -5.893675 -9.471603 -0.43897218 -9.534213 -3.152023 3.0988705 -0.1930256 4.806412 -1.0931329 7.750379 15.578309 2.3495529 -8.123734 -0.39508882 6.644161 1.0623245 3.33659 -0.4821364 -3.0713327 1.2177061 0.9727158 -5.6289673 9.622257 -0.19156799 -2.3670354 7.629749 6.9422107 -7.297482 -2.6823263 1.6848775 5.8141727 6.31486 -1.7272252 -7.8770514 1.7928743 7.1714363 -9.544559 5.1765065 -5.09566 -5.197499 -1.1645544 -2.8572507 2.6633766 -5.4738336 -4.332517 2.944591 -0.49919102 0.6464056 -2.4862995 5.3034883 0.56782436 8.621533 6.679318 14.783034 -1.4652231 -1.0570128 2.3255942 -0.77376807 -2.3404357 -12.93866 2.5180912 -10.40203 4.284712 2.3906815 1.3453481 -3.8202035 -6.4679585 0.75133413 2.8474517 6.432552 3.861123 11.68307 -0.44703782 4.7279115 -11.862042 4.518565 9.279157 2.896276 7.664105	Heptafluthrin is a carboxylic ester resulting from the formal condensation of the carboxy group of 2,2-dimethyl-3-[(1Z)-3,3,3-trifluoroprop-1-en-1-yl]cyclopropanecarboxylic acid with the hydroxy group of 2,3,5,6-tetrafluoro-4-(methoxymethyl)benzyl alcohol. It is an unspecified mixture of isomers at the cyclopropane ring; the trifluoropropenyl side-chain has Z configuration. It is an insecticide with rapid knock-down activity. It has a role as a pyrethroid ester insecticide. It is a carboxylic ester, a tetrafluorobenzene and a member of cyclopropanes.
90659206	14.21773 7.8292904 5.2462964 -12.43603 -16.174208 -11.403256 -13.600433 0.49600768 -14.476051 20.983482 31.880358 -7.913695 20.892508 11.947833 11.955273 -13.966083 23.777006 0.173903 -26.472319 6.2824836 -1.0351073 -10.947758 -2.0127275 -19.166775 -21.800407 -2.0185826 18.470474 37.227837 -8.833133 -15.810178 -4.5466666 2.945769 -3.073062 11.589666 28.709068 12.51332 11.641467 -0.34599447 6.6497903 4.803461 10.384511 -0.63365155 0.46695632 -10.092247 -0.7272041 8.33104 2.328608 -6.78368 -2.321896 -3.8296752 16.867325 4.226775 4.2414756 6.616601 2.6860137 5.0447154 -7.939318 3.1891475 3.6555505 -11.203444 12.70853 -6.0468183 -0.7197226 19.157732 -2.67716 3.1642392 8.748681 1.8520103 14.163834 -15.351191 13.835911 3.9644022 -24.599651 2.8927863 -7.139915 -0.2051679 -22.509298 13.906051 11.039482 9.740511 -8.786764 3.6971872 1.0004145 21.206417 2.602627 -5.1882687 -11.188798 -8.819637 16.414814 -4.3823276 0.6376351 -1.1569883 15.523031 6.9578347 -2.5421073 3.4818122 3.9453287 0.7926246 -2.095667 2.3312464 12.019038 -4.9281254 -5.3034086 -3.1034563 -5.0493135 10.531974 -6.921871 0.8201103 10.72077 10.530956 -7.2863493 0.087014854 -26.723196 -18.694244 -3.5439754 -4.773361 -13.092827 16.048244 8.894265 17.552586 14.840954 -5.6544614 22.416445 1.1301056 9.316816 -27.67571 15.373883 13.815048 -6.5469537 18.05704 4.140812 -8.947937 -18.880156 9.117614 8.925082 -7.5756454 -2.556232 -0.7121727 25.443731 14.622368 -6.529122 0.040381838 4.354612 10.358534 15.612756 -40.845238 -13.296748 12.062478 -10.138724 -6.360084 -11.894583 -5.17118 -17.899437 15.33946 10.764116 -8.479025 -11.611904 15.255332 22.760303 -9.146514 -14.049104 15.6172 2.736712 -10.796361 7.5584774 6.2529764 7.3018346 26.788715 -12.639361 -1.4908736 2.4140952 28.349632 -4.191165 12.412196 -6.3026977 -0.8434366 19.939543 12.298764 -5.3327646 -1.6023891 9.339978 -5.106098 -16.598717 -3.3891535 1.4481976 1.0416706 -18.727604 3.0170164 -5.336586 0.7318139 6.4953184 14.180934 11.6464405 -8.760598 20.75036 17.242298 20.259623 -12.4292 13.309952 10.663485 8.745387 6.367134 1.4490571 2.7229552 -7.767916 -5.671314 4.0443625 -13.403253 12.234231 -8.41356 -0.49318308 9.817398 10.632929 -5.9358068 10.295295 -2.596932 3.3270879 -5.9414225 8.282892 4.6901493 5.1655483 11.851238 -10.579962 2.5399578 -15.112583 10.221708 -5.5806775 4.241418 4.700608 10.757529 4.946049 13.459555 3.6985333 -8.453883 1.8432472 -8.271986 -5.051527 -12.164594 -11.721857 -20.637 -6.3311195 5.0196724 3.163667 -10.405085 -3.1271374 17.195 -7.8395348 1.0802052 -10.644822 11.4485855 4.1818748 9.921108 6.164863 3.9424345 -1.3228165 -8.514513 8.484508 0.049283355 -6.827958 -5.945182 0.09144549 -5.1852217 -12.91111 -5.624607 -5.6739025 11.072077 18.018251 4.318551 11.220536 -3.596893 -7.468157 -10.299829 3.7870562 6.973171 -6.497076 6.4202776 -4.1503663 16.476475 6.6067343 -1.8723359 -24.45504 22.26171 -15.698319 2.7014534 4.96193 5.369586 -3.202889 -0.3614291 11.164439 16.24133 11.5815525 7.600413 4.787937 -1.1718798 -5.3054833 -7.037727 -2.7740216 12.93804 7.629794 4.071124	2,2-dihydroxyspirilloxanthin is a carotenoid ether that is spirilloxanthin carrying two hydroxy groups, both at position 2. It is a carotenoid ether, a carotenol and a ketone hydrate. It derives from a spirilloxanthin.
67532	-2.779123 -0.4893347 -2.441543 -2.6139896 -0.45361766 -4.7873864 -0.8094784 4.009816 -1.1350958 0.6912378 1.7750332 -6.5035105 -0.08725342 5.1307473 2.2655935 0.486825 2.2635274 -0.75449646 -9.724717 2.516525 -5.7497315 -3.4291143 -0.6317546 -4.919981 0.36128318 0.825457 -1.8718873 4.78731 -1.1779057 -1.6674902 -0.38145703 -1.7025397 4.1390033 2.5220954 1.074902 2.0345736 -1.3114686 2.0202281 1.554435 0.71578264 -1.2801385 -2.0775774 -3.2355237 -4.8042917 -1.3366106 -0.47665268 3.4858088 -0.9075973 -0.23621085 4.727337 3.0064387 -0.46595752 1.5187535 5.3892546 0.5221173 0.7322993 -3.178399 -1.549997 -1.4222059 -2.2482998 -2.9117582 -1.1361492 1.5274973 0.90116984 -1.2994007 1.6462176 1.9911302 -0.44360095 -1.168635 4.6559777 2.5303855 0.9590764 -1.974993 0.41336384 -2.7320879 -2.0065887 -1.1698631 2.4133513 6.2936053 3.4346485 -1.2332871 -2.9646242 -1.127671 0.7604302 1.5015466 -2.4152648 0.53417385 1.058107 5.039467 -1.0626523 0.6106202 -2.8319464 -1.3959801 -1.19409 -0.15163888 2.3439648 0.23547113 -1.1219512 -2.48934 0.9218955 2.4655662 -1.1946144 -4.937684 -3.2713265 1.6416717 -0.2569067 0.4506479 -0.03979736 0.7294335 0.3876358 -3.1186554 -2.1157444 -2.845353 -0.11914991 3.1434684 -1.3267254 2.0642776 0.05000356 4.4662633 4.47631 1.6542876 -0.9471793 -5.9926825 -1.4785516 3.5827217 -3.7623484 3.941344 4.5549846 -2.3464499 1.4746896 3.7657912 -1.3169544 -6.4923534 1.4000252 6.693067 3.174704 -0.19923522 -3.0399835 6.335604 2.371038 -3.2205176 -0.77017635 0.004217759 4.103175 7.2276325 -4.888491 -2.1664283 3.4149003 -5.290519 1.0085819 3.768887 -2.9427743 -10.048438 0.41244444 -0.7665218 1.745337 5.9727902 1.5343536 -0.84056956 -1.0600263 -1.344398 -0.44157314 -2.3347666 -2.8089466 2.8145049 -4.214626 6.697462 2.1009111 -0.39644116 -1.7794176 -0.18743306 2.177989 5.2914977 -4.0772204 2.4166458 -2.3649952 5.4517183 1.0601107 -4.391799 -1.3019556 3.8498101 -1.492309 -3.88042 -2.1816742 5.456468 0.06310178 -3.711255 1.3811622 1.0290782 1.4144973 5.152353 0.6039194 1.4927804 -1.3488494 -5.347946 0.87409645 0.89244497 -0.98611796 -0.06413208 -2.2312922 -0.8923279 -4.9399977 3.8469985 0.6591306 0.21542937 -1.5278168 -0.72190654 -1.4616753 2.3264518 2.182423 -3.324216 5.054931 -0.04326512 1.3760852 4.282679 -0.19005439 -2.5812461 1.4445022 1.8571805 -0.9599043 1.4508502 -4.03445 -3.109486 2.3803308 -5.434239 -0.26118118 1.7861462 -3.1718502 0.07343039 -2.4535623 2.7247753 4.8285775 0.27184257 -0.13054419 -0.8616284 -0.008466393 0.040941745 0.22303197 0.7373636 0.07253568 2.0836291 -4.853642 -1.196264 1.7003909 1.5327938 -1.9396116 1.4168348 -0.35034487 -2.5669045 2.0024748 2.2235336 4.2525315 2.9442499 2.1806076 -3.3132682 0.6465527 3.022381 -7.130361 3.0000663 -1.9259276 -0.32578114 -2.8232963 -1.1369857 0.19101447 -4.580378 0.46721137 1.3533895 1.2939447 2.3956647 0.75240433 1.5707703 -2.336722 1.3043054 8.988305 8.335047 -2.8726623 1.6485798 2.8709884 -2.238072 -2.3085427 -6.6247344 -5.7083135 -5.7996655 1.4645935 5.0747275 -4.920388 1.67407 -1.3085351 3.7315109 -0.37652707 3.4028947 -0.8079291 5.6085234 -4.6426463 0.95486003 -4.1110573 2.2726517 0.9619931 3.4714534 1.196358	3,5-dibromo-L-tyrosine is a bromoamino acid that is L-tyrosine carrying bromo- substituents at positions C-3 and C-5 of the benzyl group. It has a role as an antithyroid drug and a human xenobiotic metabolite. It is a dihalogenated L-tyrosine, a non-proteinogenic L-alpha-amino acid and a bromoamino acid.
1548883	-0.98740333 2.3833187 -0.43297577 -2.2806025 -0.36082938 -5.8192363 -4.0505347 0.390485 -2.364842 1.8972334 7.264151 -5.430988 2.6318412 5.3428397 3.9892473 -0.41364673 2.7588165 0.49290892 -7.1840234 4.5874057 -1.7554569 -2.681851 1.2708216 -5.5700197 -1.2047069 -0.42642495 1.318354 7.2886705 -2.11825 -2.4671693 0.22908816 -1.1450495 2.082521 3.1616073 2.3247442 3.233336 1.701494 1.9870884 1.1894099 0.22095117 -0.8868023 1.87666 -0.4337116 -3.6246924 0.7743239 -1.7631387 3.6593573 -2.8314886 0.40439945 2.2032864 4.0744596 0.06371839 0.4145218 1.928237 -0.64157605 0.64611125 -3.2449236 -0.22283843 -0.59990686 -1.3365325 -1.5568224 -0.63671935 -1.1902903 2.7159925 -0.8033279 -0.4740867 0.6934353 0.47094077 1.0761298 -0.16634363 2.7137232 0.3991816 -2.05319 0.7056214 -2.103629 -2.4267912 -5.7872405 5.8625975 4.667646 5.3018694 -0.06402246 -2.8621292 -0.5843199 0.7914921 0.5928236 -1.8348534 -3.9575872 -2.1563127 5.356863 -1.8032243 -1.0038316 -3.1115823 1.7195606 1.0626295 1.0514297 0.12870023 1.1906624 -1.071117 -3.6595328 0.08582773 1.1563066 -3.6212842 -3.724567 -1.7148563 1.0062087 2.0272553 -0.57932466 -3.7626872 1.8083552 0.37460083 -1.580275 -1.723213 -3.903137 -2.5340614 4.025776 -1.9067765 0.6951199 2.5593207 0.95254195 3.722888 3.0521004 -0.77115196 -0.8020245 -1.3038949 4.588929 -5.140353 3.636649 3.8898008 -3.3593297 1.1653804 0.99526215 -0.22195287 -5.858817 0.22440282 4.508677 2.8570988 -0.83818513 -2.8391619 3.8618753 4.294483 -1.273607 0.5713614 -0.83711535 1.6640525 5.590549 -6.848215 -2.5862544 1.366575 -2.537251 1.0111047 3.200888 -2.0784621 -6.8990393 2.1673703 -0.2999736 2.0022347 2.2313106 0.6016867 2.5181491 -4.3338804 -3.4889305 0.58608204 0.25023752 -1.7311434 5.21634 -1.5337414 5.7081623 4.714034 -2.232986 -1.8980504 0.55873257 2.8778682 2.7846215 0.22379495 0.7793031 -0.47872168 3.9356318 1.0320002 -3.2979298 0.33425432 3.4299233 -2.245324 -5.677906 -1.9180546 2.443888 -0.8481031 -4.7498627 0.6058626 -0.96645623 0.7334792 3.4391482 0.12043236 2.0727897 -0.45584387 -1.5584255 1.5222443 4.7511454 -1.7552899 1.2048136 -0.2710346 0.8911662 -2.4748132 1.7197994 2.067307 -0.3752701 -0.86418027 0.32264775 -1.9611504 3.824167 0.69717443 -1.2605658 3.4897144 1.8065975 -1.5936358 3.6875825 -0.20018855 -1.0342298 0.41015938 0.8255783 -1.6976297 1.8965911 -1.7409924 -5.219263 0.8109119 -3.742664 0.64114857 1.9290934 0.579466 0.23597273 -1.0275083 2.2984014 5.974481 0.07156192 -2.0037618 -2.0585523 -0.80829227 -1.530358 -0.3813767 -2.4131818 -1.8308406 -0.5140795 -1.7884127 -1.1008533 -0.36012328 0.7671502 -0.31304887 -0.060730338 -0.13064021 -2.2781956 1.3364627 1.059772 3.427903 1.3528266 0.5618683 -1.9812962 -1.2508512 2.2841797 -2.8060374 -0.010191865 -3.182997 -0.44399396 -4.002592 -3.7034829 0.64122933 -3.821905 0.98097485 1.6085418 0.28548023 0.5171079 1.156464 0.5518267 -2.227312 1.0178767 4.963956 2.9589167 -0.5374612 1.6509229 3.3611283 1.3206503 -0.4261754 -6.077028 -1.2366376 -2.542235 3.4059248 2.5313454 -1.7846966 3.0749197 -0.3896861 2.8983126 1.344403 0.86046124 0.19877948 2.9985745 -1.3523192 0.78887737 -2.3475177 0.591226 -0.80317545 2.585346 3.6137638	Cis-ferulic acid is a ferulic acid consisting of cis-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. It has a role as a platelet aggregation inhibitor and a plant metabolite. It derives from a cis-cinnamic acid.
17522	-0.7087648 4.6908464 0.061427698 -0.54125494 2.1555035 -3.6058028 -4.7149434 -0.9491754 -0.4030419 1.1713424 6.585986 -4.8240542 3.3467085 6.8915753 1.095911 -1.5151644 2.7362924 0.309955 -10.040547 6.6011057 -0.6856239 0.4462312 -1.5165188 -4.5844 -3.2269228 -1.4249531 -1.9773941 5.67073 -2.2022574 -3.60499 0.7428187 0.7677034 0.6447494 4.0719795 2.886645 1.0364634 0.23088314 3.3860662 2.0825825 -3.426415 -0.73499584 3.4264178 -2.4207585 -3.2180052 -2.0114117 -3.907877 5.1654334 -3.6223555 -1.2474589 -0.14642066 7.800962 -1.4670463 1.3362248 2.5436761 -0.3853937 -1.7286977 -1.4611914 -2.8474295 -4.1250143 -1.5466205 -2.0986478 -1.1493078 -0.43913215 5.409586 0.35798177 0.8458678 -0.8095999 -1.139864 -0.3636945 3.4066386 -1.150039 1.6552398 -3.1947727 2.821208 -3.1767864 1.7208573 -5.870763 2.361646 3.5167704 5.133769 0.65463436 -2.2671928 -0.8998508 2.4396472 -3.27834 -2.2994237 1.7111967 -1.1586254 6.7323437 -1.3197451 -2.4772847 -4.360206 1.0454305 1.9590942 0.82803094 0.17911553 4.3382006 -1.7074305 0.096710205 1.1118085 1.4194564 0.41554946 -2.6277118 -0.29117286 -0.9713386 2.5351965 3.079674 -5.646114 -0.53893787 6.5852838 -3.3636556 -3.3634193 -3.872985 -2.24721 2.8814535 0.16216019 1.0681951 1.6249173 0.771264 0.5869615 2.1837728 -2.4492292 -3.433255 -1.2811319 5.9406395 -6.196473 6.8506155 1.8612937 -0.21077812 4.4758406 2.806113 -1.5366559 -4.6693935 3.263493 4.0127482 0.8766305 -0.37666485 -1.5126278 1.4862604 3.7473273 -0.7340713 1.753837 0.9350904 -0.250404 6.5304065 -3.53996 -2.2256086 3.279064 -4.3071556 1.4645865 4.608726 -1.8483051 -5.5613832 1.5668298 0.011292931 2.6286783 0.18859148 2.4660754 1.9892476 -3.412422 -2.4103973 -1.192802 -3.8347318 1.01812 4.3881383 -2.96506 8.856454 5.2535324 -3.436963 -2.1002789 1.5373721 0.94093347 4.6190777 -1.9028864 2.7157905 -3.3065612 6.2381277 -0.9791794 -3.894911 0.09959413 2.1977477 1.6435903 -0.4164713 -2.4653287 2.6889954 0.042778023 -4.7441053 0.16631845 0.25819123 -1.2351007 4.78063 -1.3114578 -0.8580527 -3.0994503 -1.6961975 -1.2542046 0.93130946 -0.8104801 1.6296877 -0.49428806 0.8687649 -3.5143209 2.4101295 0.9781542 3.049457 0.38362426 -1.0789728 0.28300202 4.647539 2.5921395 -3.0370085 4.0970545 1.1885381 1.6495106 1.944427 3.9311535 -2.5231125 6.9070373 3.1380439 -0.81653607 1.9421183 -5.8901215 -2.6707797 -1.3138298 -3.789799 1.0426219 3.6686604 -2.780921 2.543593 -1.1067784 2.55997 8.409466 -1.0075634 -2.3101459 -2.0889583 1.6663253 -2.4790802 -0.5268327 -0.5053218 -0.02527044 2.628651 -2.883493 1.667074 -1.792186 -1.3062859 -1.7658376 2.6591036 -2.407941 -2.3360322 2.1625514 -2.2937183 1.9815356 6.8891463 -1.9039904 -1.9938182 1.4646677 0.7498368 -5.1058054 1.0671172 -2.076139 -1.8065438 -1.2135099 -4.8465214 -0.6538721 -0.073139794 -1.6396023 0.43455276 2.6703777 1.0495088 0.40710968 2.9402795 -2.1107013 3.2509847 5.3107715 8.83222 -3.5120332 3.6713543 3.2495694 2.348672 -0.6368049 -3.990922 -8.642278 -9.84773 4.280713 2.7060275 0.14339231 4.215948 -2.5690446 0.67690253 -1.3670614 1.9631873 2.3450313 5.2564034 -2.5975082 3.0502162 -2.695397 -1.9557678 3.1763287 1.9417143 3.3588119	Cyanophos is an organothiophosphate insecticide and an organic thiophosphate. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 4-cyanophenol.
91860117	-2.06359 9.764977 5.7807636 0.36359107 1.2713976 -25.142185 2.3400419 -0.9788817 15.641001 4.5448327 -1.8791751 -7.1039715 -12.080435 10.155642 6.147769 -2.7250433 6.449723 -9.716505 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.2050831 6.6143055 2.3704214 -6.76058 2.215778 -1.1922061 4.4125423 10.648258 21.612856 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676755 -14.919445 3.7696128 -2.4118617 1.9644978 -3.5888467 1.0260633 -0.81063986 7.9482026 -1.1845601 25.397507 8.108898 -3.349309 11.587835 0.17547335 18.08666 0.9401362 -4.9625025 10.897421 -4.1309495 -2.1105661 4.8483095 -9.430394 0.4831769 6.7329583 -6.5756145 -1.121744 4.051073 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708821 6.0016317 1.5792539 -7.4808197 -18.778946 14.542602 -2.480696 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109304 12.039173 3.2024045 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096896 2.4569402 -0.78678226 -6.3797154 10.57263 4.461856 -0.024191007 -4.386026 10.69521 -0.51425904 -16.574554 -0.29122806 12.221344 5.652648 0.42368233 3.583502 2.7334886 3.9864655 -8.208828 7.665515 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117586 3.396108 -15.278109 -4.696921 5.992447 -23.533451 17.787853 9.365388 -15.563067 9.612424 -0.7951472 4.718785 -12.701147 17.519432 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.96265185 5.6210523 4.1253657 26.930302 -7.1906304 -10.440323 18.550915 -15.2528515 3.3031316 12.598665 4.562931 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.481809 22.842836 -5.5613875 -20.946596 2.0220387 -9.382184 -0.96448976 7.034372 -2.9003055 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.460656 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.661696 -12.485177 -0.47631443 1.7753136 -5.0790567 5.563492 -11.128672 3.0854442 -2.3031795 8.164759 6.598734 2.4498444 8.263756 0.97093815 10.112075 1.5765295 1.5789735 2.1994355 2.138904 1.7463208 -1.2668688 6.7114873 15.190017 6.910498 -1.4055619 -4.0766892 0.34784514 -0.34836125 10.170877 3.3217762 -2.3562274 -10.27143 -4.705947 -6.9560122 9.837888 -2.529979 1.1038871 6.3642783 -9.171962 -3.1189172 -3.2493124 0.24292322 11.618441 -4.1640487 -12.765195 -11.9555435 2.1107733 6.83987 3.8187387 1.3634396 2.7606924 4.4620786 3.4438949 -3.9811432 0.82010084 14.689735 -0.36644745 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091952 -1.1593832 11.16553 3.4968185 1.2921618 -8.9001465 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835399 -7.0151844 3.6926045 -0.102335215 2.2739282 -5.3609977 9.611773 4.8704286 10.340719 -1.1075387 0.85023534 1.7847211 0.47953257 0.2612836 18.720427 18.864527 -0.7134429 -8.496693 8.579224 7.490247 2.326954 -4.950394 1.5994399 -0.8483986 11.908119 -10.640167 -7.5221286 -6.212194 14.596338 5.00286 3.7617486 -6.518439 21.487715 -1.0365297 5.612374 -16.556736 -2.1216745 -4.9427714 9.6094475 4.8768277	?-D-Glcp-(1->2)-[?-D-Glcp-(1->6)]-?-D-Glcp is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have been converted into the corresponding D-glucopyranosyl derivatives. It is a glucotriose and a partially-defined glycan.
45266895	-1.5954452 2.9060922 -0.5974676 -1.7105559 -1.0345811 -6.6006002 -2.801591 1.8760949 -2.9342766 1.8591151 4.193265 -2.9342353 -0.6494146 1.4222274 1.8921534 -2.8334095 -1.4269753 -0.4767918 -5.231584 3.04955 -5.692271 -2.0595796 -0.69641316 -3.6121926 -0.46783367 -0.6800853 -0.51535577 2.5595183 -1.9872603 -3.625742 -2.877078 -2.5517294 0.72681856 2.8437421 0.3077761 2.832935 0.746886 2.3032107 -0.49432778 1.8664626 -2.936343 0.92042947 2.9521978 0.53644663 -3.5013382 -0.41812998 4.3876905 -1.7585906 -2.6840026 2.3870254 4.624388 1.6437347 2.288066 1.6712242 -1.1797054 1.3606869 -1.7259024 -1.4838742 -3.1225653 -0.33770272 0.4615947 0.37359732 0.27643716 0.66810083 -2.9007297 2.8875055 0.23720516 -0.37636587 0.5028093 0.9032982 0.90811634 2.9527647 -1.6729994 -0.42502093 -2.6409345 -1.9217268 -3.2233489 3.2889102 2.0858676 5.1259885 1.2524743 -3.1669407 0.19196 0.99262315 -1.08347 -2.3867218 -0.72607696 0.602721 3.2968805 1.1819891 -0.6242449 -3.9028058 -2.2746384 2.04287 -0.51284444 1.601535 1.9138592 -1.7881337 -4.9257846 0.19669926 -2.0907288 -0.8037331 -3.6527362 -1.3465625 1.1340065 -0.23564003 -1.3485973 -2.7739565 0.6339455 0.6051611 -3.5197732 -2.964287 -1.6148952 -1.6429435 3.112193 -1.1703168 3.0705867 1.2850841 -0.2919465 4.056058 1.5202686 -0.79705137 -4.047845 -3.030752 3.882629 -2.7965195 3.622248 3.1486256 0.57253146 -0.31496778 3.689284 -0.29801247 -3.889834 2.2716022 2.4758298 1.2384306 0.4216309 -4.4687376 1.4258621 0.79006624 -2.0744138 0.31186855 0.6861188 2.1349485 8.292907 -2.7296429 -1.4356034 1.9980483 -1.3787748 0.612043 5.213712 -4.2899394 -4.295351 -0.64109576 -0.083174005 0.42271757 2.8649344 -1.1468062 0.84926033 -3.3000197 -1.0269744 0.08134131 -2.578368 -0.6804749 1.3841648 -3.3708026 6.452582 1.3827022 -3.10157 -1.371413 0.570387 -0.11325273 3.611097 0.213173 1.9493014 -1.5667431 4.221436 1.6451514 -2.9011486 -2.5276227 4.1096816 2.089572 -3.7199037 0.7276328 1.7756014 1.6612327 -3.6613069 2.1202374 0.059187025 0.6107605 5.284402 1.7683324 1.6316524 -0.95280147 -3.2855995 -1.914041 4.2593193 1.2787887 -1.1290537 -1.294513 -1.8920898 -5.9618654 3.2814965 4.053271 1.0895218 0.8018993 1.108262 -0.4766675 3.7651224 3.7496724 -1.3524969 2.675133 -0.353815 1.6101574 3.704177 0.60641664 -2.665475 0.5230485 -0.8881525 -1.2750709 0.6373462 -3.2000537 -4.0544653 -0.64293694 -4.96817 -1.3202511 2.7250745 0.52892244 -0.43101293 0.16185638 1.0457202 6.695464 0.28446946 0.3115548 -0.44673106 -0.45507097 -0.098547205 0.007202049 -1.2537428 -0.71455395 0.82379985 -2.6157107 -2.6382804 0.05093954 -0.8893181 -1.7714555 2.642618 -0.2929438 -3.946155 0.41631007 1.2281575 4.621959 2.222867 0.6088209 -3.1468 0.40413406 2.5391185 -2.8043752 0.63100034 -2.6085148 -0.21769151 -1.7210361 -0.99130255 1.8124833 -2.5560308 -2.0916367 -0.99145937 1.1994839 1.5278676 2.077648 0.7286531 -1.0905421 1.3224658 6.2084293 6.950645 -1.9759866 2.4037461 1.2023458 0.19916087 -1.7111592 -4.432574 -4.2627854 -3.3535514 4.042618 5.127862 -2.5843816 3.5694861 -0.29141402 3.7946007 0.35271487 5.21118 -0.66293716 4.6094627 -2.9004567 0.16500235 -2.813797 -0.7234959 0.41539878 2.9528804 2.1388834	Alpha-sulfophenylacetate is a monocarboxylic acid anion that is the conjugate base of alpha-sulfophenylacetic acid. It is a monocarboxylic acid anion and an organosulfonic acid. It is a conjugate base of an alpha-sulfophenylacetic acid.
5464096	3.0362942 6.558785 -1.5289043 -6.4581203 -2.378607 -10.534414 -5.885501 3.4951875 -4.737671 3.4228501 4.2954016 -7.39359 -0.054208368 2.5625205 -0.5060743 -1.5906792 3.8526082 0.885574 -6.2463155 6.619922 -7.5629253 -2.1956723 -5.609065 -8.006257 -4.024209 0.5754527 2.4609427 9.462621 -3.883227 -5.3199425 -0.3712054 -0.47527948 0.63791513 6.4463205 5.3218775 3.0208194 2.0031466 3.1849368 -0.6411268 4.9654236 -6.462091 1.7727469 5.2431602 0.06074301 -7.093185 -2.2953 4.3870993 -1.5452267 -2.6167755 4.462962 7.002603 0.47443146 0.8121565 1.939724 1.5190362 0.89191353 0.6017233 0.14625081 -3.9497066 -0.70963174 1.1533139 -4.8531914 2.3684416 8.888302 -4.763202 3.6457348 0.7139201 2.350629 2.006966 0.46829742 -0.9509815 7.0225754 -5.974429 0.22903296 -1.715561 -3.5715637 -5.4948297 5.8283687 2.5856047 8.438353 -5.637333 -4.0653777 -0.1854631 7.15786 2.0099995 -8.146192 1.984616 -0.3774811 10.215161 -2.3895483 0.17280893 -3.2578504 -2.525571 5.041967 -2.2893696 3.6871476 -2.8636081 -1.5272564 -6.345475 -0.6581901 0.1843747 -2.9388685 -7.4901395 -3.4668074 3.7226822 0.42085117 -5.507198 -4.814854 -3.8493712 6.3295345 -3.218888 -5.084259 -2.4429653 0.6614063 5.736116 -7.3819284 3.4429946 5.64923 4.41074 6.8252563 1.0611303 1.3337481 -5.4757123 -1.1234579 6.7709827 -9.227352 10.891265 8.630121 -1.3785722 1.9428141 8.501573 2.7308915 -10.4861 6.52499 9.071724 0.49891126 -0.18644127 -0.41776684 8.296052 3.0146182 -2.7635891 -1.1801897 2.1143677 5.4212613 9.276723 -8.479363 -3.924415 6.7644477 -5.5813136 3.5491498 4.741791 -3.2571318 -7.450861 1.3461045 0.21504553 -0.34593743 6.639453 2.906553 5.82954 -5.1112123 -10.094347 -0.9847412 -6.62317 -5.4539304 -2.3678136 -7.4322796 15.235984 5.4408746 -4.749984 -2.7853901 -3.5350611 1.1870067 5.4362803 1.760528 -0.17782155 -4.2608 6.937442 8.246017 -10.66341 -5.893909 8.084253 -0.35191235 -7.339159 2.7287056 6.7829676 1.7259032 -3.2803028 0.42125124 0.4023289 4.828033 10.836926 3.6887393 2.742842 -5.685984 -4.2058034 0.6462614 3.8958902 1.9433203 1.6176298 0.9651438 -0.12900278 -4.5285354 2.8171027 6.4392457 1.1491482 1.2396883 5.0569677 1.2741817 4.418159 7.13979 2.3702877 0.8671608 -0.73421437 -0.09962235 4.822104 3.335712 -5.1975594 -3.1981158 0.9874405 -1.6861589 3.150649 -4.632762 -6.163074 -0.92008466 -8.398795 -1.5675758 -1.8791107 1.3520412 -4.6481814 3.4719296 0.682739 2.9791164 -2.315798 -0.33677292 1.9866322 3.3278663 2.4521601 1.5707405 -0.97293544 -0.7315006 -1.0207686 -4.089205 -4.469907 0.8319682 -1.9302348 -4.744435 1.0835395 0.22505665 -7.3439918 -0.20228028 7.690105 5.619576 1.6719295 1.3783746 -3.1405597 3.1633296 6.6773252 -6.6454353 1.0026304 -2.2280748 -2.3513172 -2.2024674 -4.607594 0.59897995 -4.5077124 -1.7109098 0.9752124 0.2663984 5.9973993 1.7390924 -1.2337965 -1.6514101 1.854369 6.3541946 11.1188135 -3.7363033 -0.8794578 -1.0932792 -5.3109584 -3.6386027 -7.97082 -4.9356074 -2.1476932 3.120314 3.9602222 -4.576434 -0.0021104515 -2.115032 5.4883904 -0.8295708 7.00025 -2.6274207 9.369846 -4.176129 -2.2129068 -9.507748 -0.19591981 -2.734073 3.5992086 5.7024016	Ramiprilat is a dipeptide that is the active metabolite of ramipril. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a drug metabolite, a cardioprotective agent, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a cyclopentapyrrole, an azabicycloalkane, a dipeptide and a dicarboxylic acid.
12855920	4.3512793 5.874759 2.4536257 -3.0949755 -8.380615 -12.84947 -0.6564756 -0.48432088 10.093063 13.60959 8.504673 -9.152752 -7.6832633 16.44917 6.65093 -0.6465828 21.15452 -7.653256 -25.271824 7.013552 -5.727803 -21.10203 -11.383119 -4.691471 -15.216467 3.44694 2.232717 22.394682 0.74206394 -9.680924 2.8393376 2.5993183 1.1820327 11.773365 22.33377 0.045820087 -2.2043605 9.927875 -4.9324565 -0.97372776 -11.675546 5.50264 12.182354 -6.131979 -6.0175667 0.2333143 1.5708234 3.5032048 -1.525968 16.542324 9.629398 -9.462643 12.4696 1.0748533 11.967375 11.113367 -3.7416008 12.427478 -4.0350676 -4.773338 12.104141 -12.459695 -0.6841037 20.54027 -7.7974987 -5.750736 6.5780244 5.7462997 3.5537934 -10.149563 -6.556714 4.9924417 -16.926765 4.030738 5.909658 -5.963874 -10.01094 16.087341 4.511763 2.3211343 -8.072785 -3.711617 -3.6328418 9.991745 4.823668 -6.3345914 10.241986 -4.2206917 14.464238 -4.179349 4.49777 -3.0801418 -1.2252324 2.771224 -1.1815405 3.3657632 7.043672 7.2214313 -2.9331453 -6.7519827 8.263762 -9.143131 -12.806145 1.3402451 10.545553 10.356931 -8.589759 -4.853606 -0.7027577 13.665042 -14.144675 8.483095 3.9235198 -5.907145 13.664892 -12.70783 -3.8211882 2.5780792 12.605962 15.043279 9.297187 6.246505 -7.300767 -3.291478 10.829624 -25.462523 18.146105 8.966595 -12.459157 15.8763685 1.7448889 2.3253531 -18.467821 12.196124 21.88357 6.667875 6.5399537 3.0535564 20.800568 16.143211 -14.8429575 -0.49255335 3.4840229 7.740313 15.428721 -16.282488 -13.708788 14.290437 -15.495152 1.7037989 -1.4998863 -1.1566952 -15.689139 7.7830687 6.217209 2.3552995 14.335086 12.57084 22.027813 -8.329023 -16.809694 3.7221317 -10.638308 -6.0451674 -11.747302 0.8801323 26.41016 10.491972 -14.730451 -4.5677357 8.804733 16.105724 3.9404922 1.3553863 -5.506105 -4.7314286 8.784358 17.070465 -5.315138 1.8178382 -8.887676 4.1001043 -14.051984 0.2829519 6.8406787 -1.5446719 -3.8626156 -3.5934446 4.147192 0.41187242 10.43272 9.933943 6.0692544 -4.1354713 9.27281 8.578905 8.861351 -1.7218672 3.1504931 7.114292 5.1360593 3.97561 8.84869 15.449988 6.028273 3.254545 4.485055 -2.526155 3.4716613 9.271398 2.0143976 0.050199255 -12.281782 -11.1584835 0.52242845 6.764441 0.67794347 -0.83797115 5.9650483 -1.1443509 4.1046686 -5.4583106 -5.851323 6.1640067 -5.148132 -13.939316 -10.076841 5.3575106 5.758423 8.77571 2.0525625 3.8457017 4.223305 -1.8558718 -0.493951 4.1718345 11.345554 -1.9204199 -12.107994 -15.812864 -7.4123635 2.008702 -5.29725 1.6380396 -1.3074076 1.9834769 -1.113817 2.2865722 -6.582539 -5.343448 3.700245 4.335927 -6.1028237 5.6030836 4.1919804 12.475543 4.7844486 -13.043525 -2.6323497 3.789186 -13.087175 -1.5117385 -4.939529 -0.49007678 -2.2290103 -5.5971203 8.592882 1.8616903 11.497665 -4.157381 0.1477692 -2.5973196 -2.0622365 9.501681 16.548721 8.365537 -5.136653 -1.0120602 1.4441944 -2.5018425 -12.511381 -3.0718193 -2.6770992 -1.6078596 4.245808 -11.252464 -15.99557 -4.1435056 18.433903 9.024612 8.796148 -5.243515 25.668764 3.174913 -3.890745 -22.861454 1.5972911 -0.8980007 8.339685 7.7530017	(20S)-ginsenoside Rh1 is a tetracyclic triterpenoid that is (20S)-protopanaxadiol which is substituted by beta-D-glucoside at the 6alpha position. It has a role as a plant metabolite. It is a beta-D-glucoside, a 12beta-hydroxy steroid, a tetracyclic triterpenoid, a ginsenoside, a 3beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
5350	-0.46665344 1.0103098 -1.6857102 0.88595855 2.5895422 -0.056065075 -2.470829 1.1130792 -3.3151145 4.3039837 3.0592458 -5.282933 2.1249723 0.9422992 0.15762267 -1.8321801 1.2954589 0.58929753 -6.4656787 1.5484066 -2.017494 2.0229962 -1.9975005 -4.3109455 -0.89547604 2.694794 -1.516778 2.0291843 -4.2531843 -3.407836 -1.646827 0.53427976 -0.64600855 3.9699798 1.8293686 -0.87206316 -3.700191 5.1827817 1.4773214 0.77536505 -0.38226053 -2.9399004 -3.2371223 1.7051618 -4.984367 -1.7535853 0.30489224 -0.76130694 -2.995649 0.9869849 2.342411 0.6357843 2.2222419 2.7313578 2.1709173 -1.3573403 -0.8286462 -0.18934362 -1.104289 -2.0269105 0.30560654 -2.5804899 1.3260819 3.7563336 0.95438385 0.84344983 -0.8987366 -0.19387461 0.12673616 0.825414 1.3045439 -0.19060585 -3.9985642 1.8919165 -1.441028 -1.1288079 -1.7562305 -0.9534384 2.6102164 2.5639951 -0.21520218 -0.8013445 -1.9130225 5.975633 -1.3806769 -0.17576966 1.8216503 2.2056284 3.4659812 -0.71727693 -0.23815736 1.9812152 -0.84081805 0.37720746 -1.968104 -1.5100461 2.3916929 -2.8665285 2.4187405 3.4866447 1.3400602 3.0621352 -1.3724043 1.7737075 -1.4078563 1.7973764 3.6885672 -0.80030113 0.93467176 4.9804163 -4.274097 3.5249286 -3.3384588 -1.4105163 -1.790872 0.7616212 -0.3004032 -1.116989 0.8434124 2.8357046 3.9548304 -0.8958171 -2.3104286 -2.3691928 2.4689488 -3.7639482 4.6050615 2.0857477 1.837878 4.7680864 4.0074205 -4.9529076 1.0263596 1.8715912 0.1845018 -3.511617 1.5140827 -0.29412022 2.8308306 0.20036857 -3.3892329 0.6133724 4.7351522 2.2364793 4.769233 -0.6829424 -2.5569463 3.8017356 -5.079712 -0.11761793 0.69485635 -1.5477543 -0.70051384 0.17523605 -1.1714883 0.35738802 -0.290155 3.4528232 4.841346 0.95778835 -1.9333555 0.8915264 -3.1014824 -0.11562304 4.4973702 -0.07128585 1.8253808 2.9617531 -0.15322873 0.119420044 0.64956623 2.0053225 0.24509567 -0.8253905 1.5964143 -1.1582994 6.107067 0.35473204 -3.9346597 -3.8614612 0.922255 2.591178 0.57250917 -2.4774628 3.867698 2.322712 -2.8709629 -1.055007 3.7310915 1.8597286 5.948165 3.9309258 -0.6804421 -1.0799181 -2.7004666 1.3647052 -0.8533761 2.3883934 3.5464773 -1.2416532 -2.7346838 -2.638168 2.202408 1.1597934 0.5134665 -2.6462798 -1.3757064 -0.89976233 1.7546462 0.7348199 -3.8807445 3.7127955 3.232376 -1.3991234 1.9812261 2.2943327 -2.117703 1.9142842 2.2000322 -1.7753743 -1.3658334 -0.9617045 -0.8004696 0.4754362 -6.479569 0.074942395 0.13055924 -3.3435256 -1.6051767 1.899715 -1.126623 2.8726976 -1.9960859 -2.0739934 0.07402708 2.8499453 1.9425757 -0.70993674 -0.20573983 -0.36433816 2.2033212 -2.998197 2.090031 -2.1460133 -1.819812 0.42522767 3.9745264 -2.3131561 -0.5394304 4.424368 0.24613917 1.1719922 1.2682993 2.6771088 -0.39851606 1.4430816 2.7681565 -5.5558376 -1.9836595 -1.8625551 1.6766446 -2.148214 -2.3615112 -2.5072381 1.412174 -0.7382324 1.825293 1.1466682 2.762711 0.06527336 -2.233725 -0.7916938 2.7334032 3.5099213 1.3016465 0.25995886 0.21623747 2.1011012 3.4668038 -2.1201556 -2.6590695 -4.366064 -4.5575056 -1.602708 5.2429976 0.8686564 1.9658195 -0.3315693 1.7230858 1.4701627 3.4576132 0.0050138235 2.1312861 -0.38787562 2.1478488 -1.1142255 0.8226754 2.6834695 2.2103615 0.3273486	Sulforaphane is an isothiocyanate having a 4-(methylsulfinyl)butyl group attached to the nitrogen. It has a role as an antineoplastic agent, a plant metabolite, an antioxidant and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a sulfoxide and an isothiocyanate.
65536	-1.7020099 4.255962 -4.6621056 -4.5940924 -2.4491632 -8.748243 -2.8756793 2.826639 -0.10754607 2.8549407 1.4210509 -6.7390623 0.26500824 0.09415051 -3.0083876 -3.4539049 1.8069422 0.47675025 -7.8883553 5.545812 -2.7555015 -8.090994 -6.0427876 -7.4908094 -2.4748547 1.0225787 2.4425912 4.055353 -4.066187 -8.337735 0.59300107 -3.6877627 2.3848448 8.146169 4.8720098 5.0549464 -2.3634822 3.4555748 0.15427925 5.859998 -3.5372505 3.9542513 2.7030299 0.455459 -7.5020504 -0.20935075 2.5507858 0.12553595 -3.96661 2.4088793 7.9561596 0.52601343 3.3908792 4.658506 3.7718155 -0.98038536 0.9822587 -0.69838834 0.056090184 -3.3479955 0.3185934 -7.0320835 2.0477924 8.8182125 -6.260798 5.435234 4.1103563 2.517215 -1.0296446 2.881945 2.1716092 5.152377 -8.42747 -2.639274 -4.8819685 -4.097484 -9.144999 3.3449538 4.2819963 7.026627 -6.143942 -6.0588956 -0.4791845 6.157227 2.9092598 -0.8910359 2.5689766 5.6911645 11.201493 -4.154888 -5.2838182 0.8561645 0.1661757 7.6583323 -5.007415 2.8940518 4.7190247 -2.330138 -2.8431315 1.2238903 5.537076 -3.6195178 -7.684546 -3.063953 0.19756852 -2.4566302 -2.1361396 -2.463123 -3.3711402 7.1639605 -1.7966018 -1.103168 -8.886594 -2.5184739 3.8040125 -2.7784977 3.5995488 4.293524 3.4952004 7.5018616 2.3210447 -2.3455975 -5.546016 -1.605344 4.664513 -7.877575 12.764223 7.879729 -0.061089516 5.0426793 8.093492 3.011134 -9.43964 8.311087 11.66921 -0.31957102 1.3955818 1.5262411 13.835622 4.429024 -2.2331831 0.22566825 -0.43805966 4.132353 12.010838 -10.875064 -4.953536 10.5649185 -6.129349 0.6970271 4.100308 -1.6946297 -8.172472 1.7483308 0.50443745 -0.9435762 10.068145 6.1483955 8.270359 -6.1793003 -11.013609 0.8771396 -9.400688 -3.7329335 0.39229745 -8.164822 16.142002 6.3918686 -6.743257 -0.07969236 1.155192 2.8429618 8.968496 2.4199834 -1.4480047 -3.2126265 11.928596 10.545652 -6.5313993 -3.326924 3.1142418 -1.571786 -7.304677 -1.6636345 3.722782 -0.3599175 -2.9704652 2.9840593 1.4362803 1.727899 10.994055 5.10248 4.7258596 -2.891435 -2.5818865 0.41367155 3.0036483 3.3911045 1.7586513 -1.2486564 -6.227535 -6.2894745 1.0250539 6.872895 -0.44030178 -0.8027191 5.6202908 -1.8638777 4.554213 3.5040689 4.268245 -0.19552612 3.061046 1.2468466 3.63628 4.502571 -6.610232 -1.6189514 4.909395 0.048875995 1.4613777 1.8356261 -6.824105 3.1135042 -12.780932 -1.1810025 -0.7627969 1.3883607 -7.2414107 2.6139994 2.396372 4.913291 -4.389759 -4.6140814 0.78417623 2.8787234 3.6893172 -1.0355874 -2.335434 -1.3754635 0.67267734 -2.8944306 -2.2911425 -1.2106199 1.6064827 -4.625046 3.1479113 0.12927902 -3.5055895 -0.11983116 8.484498 4.7576904 -3.4036295 0.30370227 -3.0913694 2.1896274 7.015108 -5.5943413 1.1349908 -3.7455022 -0.8582224 -7.530491 -4.215609 -2.2276707 -0.7424723 -0.951071 2.548079 3.9297726 5.623057 -1.295195 -2.5685406 0.47834876 4.8404593 8.174569 5.9921694 0.6040624 -2.643635 -2.5310874 -3.3426447 -2.722105 -6.9872165 -0.25200057 0.13903522 1.2691741 5.4836698 -2.4228535 1.9285433 1.8602142 3.7876387 0.54849863 9.623204 -3.1800628 7.310246 -1.2848263 1.6704767 -11.787831 2.4292371 1.5335456 4.5919538 5.8587103	Cephalosporin C is a cephalosporin antibiotic carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7. It has a role as a fungal metabolite. It derives from a cephalosporanic acid. It is a conjugate acid of a cephalosporin C(1-).
6449488	4.376464 8.008312 1.7976338 -6.0732813 -1.7571197 -4.4635105 -6.7946353 1.1542588 -10.236563 7.5558114 13.2237625 -6.388254 5.165934 1.0572562 1.0506635 -3.9745417 5.007216 6.7457037 -11.221545 2.0338395 -0.6134726 -0.39126247 1.7120502 -8.735178 -5.430293 4.709349 1.1035285 10.986104 -5.253185 -6.1202154 0.6552232 -6.0726357 -4.585291 4.502175 13.134528 6.7388544 -1.0177411 10.228215 0.2356478 5.9349236 1.5206481 -8.593044 -2.1475475 -2.6126897 -8.492976 1.8766617 -0.70445514 2.3247514 -2.7532132 5.1020727 9.056438 5.5166917 6.9510026 6.296181 3.0620031 -6.1801624 -1.3362211 -0.19694658 -0.28245273 -3.6974256 -0.36460656 -10.080372 -1.4595559 13.219989 4.22978 1.5093054 1.7705585 -0.59991294 5.5226045 -8.407841 3.0322556 -2.8272512 -4.2771616 2.5637248 -0.92617154 3.237896 -3.1882775 8.922067 3.928359 2.2010703 -4.325482 1.2993164 2.2123287 10.833126 2.4909954 -0.008054767 -0.774801 0.024049692 12.008614 -9.241376 2.696939 4.3151484 8.314883 -2.3060527 -1.7639827 -0.9404746 0.49393052 1.1501242 3.6353037 4.710263 4.123436 1.1673548 -5.1764274 -0.4728397 -9.517637 6.108437 0.59486216 -0.01936227 3.9501572 8.616835 -4.5381856 1.7378653 -11.541132 -4.798555 -1.2017072 2.9041579 -7.265597 7.67837 6.7027645 8.510326 13.953923 0.24644634 2.628658 0.49600157 9.585819 -19.203257 9.473531 13.383202 -2.8385656 11.301848 10.891304 -8.145492 -4.8632236 3.9404473 8.513904 -3.2776885 4.3573203 1.5068139 11.615116 4.5921087 -3.8118682 0.56341136 1.7551819 3.8872852 9.305299 -15.920322 -4.1258802 10.218007 -8.263755 -0.2853091 -0.6860773 -1.5476418 -10.063773 2.59603 -3.3211446 2.1205778 0.8721013 9.6154995 15.427528 -3.5639498 -11.676026 5.4471664 -2.8591492 -5.4695697 9.723641 1.5159347 3.2262635 11.496583 -4.8144927 6.2696524 1.7762896 8.147226 -1.1449163 4.52385 -0.5735953 1.629828 12.747021 3.7368793 -8.181443 -6.155198 0.7103706 3.3319836 -4.477859 0.18629393 7.6523914 2.2500145 -4.1690826 -0.8079407 4.09826 7.2671666 1.0799445 11.4408 0.7276851 -1.456891 3.1459715 4.4372063 6.1681576 4.7390428 5.9041715 3.6020434 -1.3920738 1.3138958 2.1340883 0.66694206 3.197988 -5.6447196 0.96513987 -4.05038 2.3624449 -1.4082723 -4.9850717 2.1551063 8.410267 -10.063894 3.763585 -2.7029402 0.15352198 -7.2167854 6.901753 -3.6596713 -4.106766 9.829294 -7.0374684 4.0246253 -17.82336 5.6709304 -8.058411 -1.5765948 -5.3393464 5.1466236 5.6790104 1.8254293 -1.3618059 -6.984646 2.8313198 1.912231 11.476458 -2.8726692 -7.720851 -5.507841 -2.5472617 -1.2579379 3.094998 -2.1787744 -0.79539245 4.474193 -0.5726864 0.11131645 -4.1965823 12.3702755 8.586827 1.281305 -1.4307238 0.37918836 4.6598115 -5.646431 9.07955 -3.007699 -8.946212 -6.144426 4.6116734 -4.493821 -4.9699416 -5.157409 3.4332614 1.3463129 5.314302 -4.5707693 8.772259 -2.205817 -5.3403196 -3.2442987 0.79176223 2.6657162 -1.8297869 12.869633 -1.522105 0.961167 9.299694 -4.98847 -7.2355165 5.5054917 -4.0500817 2.5013192 7.738921 8.835639 2.54391 -5.9512825 6.7156057 7.9840345 5.4940224 2.6394541 5.7864714 -0.8381918 5.3383956 -2.0108569 3.220951 0.90644634 0.3396743 2.7089593	Ethyl (8Z,11Z,14Z,17Z)-icosatetraenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (8Z,11Z,14Z,17Z)-icosatetraenoic acid with the hydroxy group of ethanol. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.
6437357	4.667775 12.260579 -5.4950747 -8.5819845 -6.042108 -7.5640025 -8.68704 0.08150059 -10.061769 6.3103743 10.85512 -10.626251 6.1220684 12.221989 2.7225654 -7.0889177 1.928382 0.06315717 -15.999527 8.198301 -4.732023 -4.7230587 -1.3520517 -8.836426 -11.481232 0.44897375 2.7488604 14.521819 -4.028072 -6.963505 1.3778528 0.40308142 -2.2754674 10.085282 13.953492 6.8809466 -0.87739813 -0.46342072 -0.118337765 0.36480296 2.6478572 1.5385685 -3.389912 -2.5491102 -5.406142 -1.8350456 6.4959745 -7.02816 -0.2507839 -0.29860833 8.792218 2.7609005 4.113377 5.842078 -0.6769012 1.4399196 0.095355354 -3.9633627 -1.1777353 -7.995708 -2.316673 -7.996455 1.1295074 12.193228 -4.811381 1.6815188 4.6982346 5.282459 1.1769807 -5.037038 4.293832 9.501758 -14.3074665 -4.939196 -6.7427807 -1.2238529 -15.232723 10.217982 6.8417454 12.667907 -3.3577952 -1.3665669 0.89601165 9.909407 1.7086325 -1.8692317 -5.1243525 -2.5996113 14.882561 -4.541463 -7.6961274 -6.380595 2.3982723 2.8527641 -2.2321262 5.6374087 0.088424146 0.68125826 -2.9800277 2.0724761 7.112883 -10.918581 -5.7049685 -5.452937 1.4657036 1.4860023 -3.8504114 -1.490667 -0.6574995 5.510759 -5.2637463 -7.115874 -17.729082 -6.218298 1.591175 -1.2828628 -0.005266197 6.8042874 0.64848304 10.718791 10.848769 -5.404179 1.3019774 4.11082 9.126102 -16.526451 16.950148 8.534466 -3.8672338 4.4668307 10.676042 -4.5818896 -11.094638 3.4797537 7.573315 -5.111509 -2.3269074 -1.0217447 9.133923 4.224579 -5.453115 0.4480618 -2.2084725 4.842833 8.7946415 -15.078947 -5.806644 6.353559 -9.985185 -0.98325014 1.1360652 -5.2175555 -12.387774 7.5146894 1.1380754 -5.557347 -1.1605536 6.961679 6.148219 -11.671077 -3.4372675 4.391147 -1.477129 -5.5907636 5.0464964 -3.0486612 10.413308 9.64809 0.15879911 -0.6364024 -4.486371 7.3972154 3.6961691 3.3949006 -1.7220874 -3.1714387 8.861093 3.8828857 -4.5251374 -6.811202 6.0886955 0.11572522 -6.113203 -4.4941936 6.555641 0.5900973 -10.042917 3.3415215 1.3855809 2.2537982 11.813434 5.880501 3.902098 -7.2073965 3.608937 -2.057502 8.004408 -1.3407875 4.609434 0.020303376 5.8485665 -1.7730777 2.8336906 4.0037174 0.85550976 0.015186103 0.6754873 -4.9625626 10.2479725 -2.131511 1.9564447 4.830285 6.055204 0.9012853 5.922836 5.134453 1.2381116 2.0002835 0.8919382 -0.26831478 2.8447244 -6.113539 -4.273758 -1.7419964 -13.687862 4.840902 1.3043277 -3.0073242 -2.9334211 3.268441 4.7148623 9.202501 1.0184644 -7.3823657 5.1274724 -2.3052053 -1.5324626 -4.031532 -0.41261765 -6.520302 -1.8925081 -3.395386 0.95865595 -3.9532156 -0.66460574 3.8104584 -1.3856657 -0.094204195 -4.760199 2.6874318 4.1047826 3.6317499 3.856872 2.9939084 0.33261406 -0.39608538 7.3379245 1.3840383 -1.2751358 -5.9708586 0.7031427 -5.057685 -10.240351 2.0508075 -0.11738171 5.6564074 5.4582796 4.277583 3.4969747 2.4680395 -3.8569126 -2.564417 2.6240737 4.3506217 6.0796266 -1.8819087 7.3316116 8.118302 1.5127409 -3.0564914 -10.193527 3.1181746 -5.247424 9.679536 6.6414633 2.3357089 1.2036546 1.4647791 3.199882 0.4512211 5.1584926 1.7694814 4.5238795 -6.914723 -1.298603 -7.9685655 -2.8562624 6.4263167 -1.0055383 1.8158927	Myxothiazol is a 2,4'-bi-1,3-thiazole substituted at the 4-position with a (1E,3S,4R,5E)-7-amino-3,5-dimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl] group and at the 2'-position with a (2S,3E,5E)-7-methylocta-3,5-dien-2-yl group. It is an inhibitor of coenzyme Q - cytochrome c reductase. It has a role as a mitochondrial respiratory-chain inhibitor and a metabolite. It is a member of 1,3-thiazoles and a monocarboxylic acid amide.
132282056	6.03422 8.07032 -3.328344 -2.6195168 -5.959159 -5.484333 -9.4513645 -0.13492051 4.0316815 4.925674 7.8216047 -3.7941563 0.22488387 12.2451315 -0.18123955 -2.0257213 11.129978 1.6707226 -8.119297 3.5163198 0.031582624 -7.7633615 -11.169049 -0.65666467 -7.586499 -3.6892111 -0.81168497 13.251552 -0.10649531 -3.524058 2.8411338 -4.4715 -0.0714524 4.9789596 9.637149 -0.640456 1.1131295 5.21628 -1.873145 -4.147057 -3.6412964 3.8389254 9.93277 -3.1637783 -0.8244598 -7.13803 2.1740675 -4.332776 -2.1321018 -0.73955554 10.187001 -5.735059 5.430421 3.6724172 0.35691264 4.9088902 -3.4216883 2.0644596 -2.2202713 -0.36850947 6.647908 -5.0150247 -6.8895006 12.601633 -1.0540243 1.0549997 5.320789 2.659231 3.5060525 0.25798136 -2.057013 -0.8633568 -2.584463 -0.76489234 3.8249762 -2.5326126 -6.044591 13.663468 7.5425987 6.3479466 -3.4336286 -2.3385177 2.3628843 8.882781 0.09388429 -6.710504 3.7508996 -4.2844605 16.508661 -6.7196546 0.08218393 0.13924068 -2.8193877 0.41963327 -9.691552 2.9561691 3.3998199 0.8064796 -2.8572452 -0.8154192 3.7821622 -9.514301 -10.624853 -1.756111 3.3024113 6.2531586 -2.4424222 -8.746134 -2.2948086 5.603394 -4.194962 3.5915883 1.5177815 -1.9859527 8.845636 -3.1421044 -5.785099 -1.6938801 8.537396 7.070167 2.1229532 0.5148543 -2.8827095 -1.9646554 8.251317 -14.361289 11.019507 4.56034 -0.48880184 9.445746 1.1647513 0.5463443 -9.802184 4.114123 14.568065 4.6901984 6.1206017 3.5393205 7.573303 8.691321 -0.09005876 -0.8720942 0.039274693 4.0252194 2.5274599 -7.5251603 -4.3428836 7.145073 -5.621729 -4.1290646 -2.3841515 -1.1169598 -9.6701765 2.5432167 4.8012314 -2.504826 3.7922635 4.5640507 4.789001 -4.1748486 -8.11121 3.7263231 -5.4621773 -4.554519 -4.735278 -1.7973691 12.497294 4.5820756 -8.609156 -3.6270154 1.4130183 5.700096 5.047904 0.893295 -4.597841 -1.4310807 1.2957033 6.926607 -0.09871495 6.2737646 -3.7312632 5.357725 -10.504638 -4.623785 1.8937048 -0.046455853 -5.8702164 4.5563397 2.6921725 1.984135 7.213007 5.1866484 2.7151039 -1.7444849 0.7463824 -0.5770261 9.170812 -1.5681099 2.471581 5.899629 1.0599337 -2.5657768 1.7074562 10.603606 4.976091 2.853147 4.672803 -3.383368 4.4443283 5.7189064 0.5843474 -2.2300715 -1.1843688 -8.193816 0.89198554 2.53709 1.8469636 -5.5227876 -0.015885489 3.8154542 4.8822083 -4.9254107 -4.401064 0.020984225 -2.491839 -7.028281 1.1988056 -3.6000438 1.6069154 2.304055 2.47824 1.1060641 8.647473 -2.7387135 3.9963171 4.353573 0.474428 0.72048223 -3.971638 -6.9859467 -3.876467 -6.5371923 -9.87523 1.1279768 -3.2311084 -3.6517153 3.4421217 5.56097 -5.162663 -5.9917917 4.7641034 5.377697 0.18850732 -0.23134007 -0.45557332 3.9951444 5.8169417 -4.203995 0.21268967 -3.7726896 -4.320403 -2.2656643 -2.9518468 -0.69704884 -6.782645 -4.2514715 -1.8326381 0.07020515 3.9329405 0.34047422 0.7790289 -3.2583542 1.5510285 10.868798 6.589009 -1.6238173 -0.53918535 3.5258522 -4.783433 -3.765408 -15.614963 -1.4255702 -6.205355 5.009646 1.7030486 -4.4633865 -8.192101 -1.7427394 6.7253766 2.6379244 5.6665907 2.159184 13.224924 2.2057521 3.0681527 -12.393383 3.4948714 -3.7588377 0.32607555 8.674567	Acetylerucifoline N-oxide is a pyrrolizine alkaloid that is erucifoline in which the primary hydroxy hydrogen has been replaced by an acetyl group and the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is an acetate ester, an epoxide, a macrocyclic lactone, an olefinic compound, an organic heteropentacyclic compound, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from an erucifoline.
5281678	-3.2067776 1.8122272 -2.5895104 -2.5099807 0.30063888 -8.433826 -4.3207045 2.3731284 1.7609544 0.66977274 9.549741 -9.82268 -0.14456245 14.308432 9.020892 0.938674 7.648566 -0.2450819 -14.357656 6.121583 -3.6190846 -7.8918724 1.2665857 -5.450921 2.740253 -1.8385274 -0.5248207 9.9654455 -3.0551805 -1.6103648 0.008983105 -0.9321226 5.495529 4.514671 2.0154765 4.654579 -0.036565915 2.12957 2.2575216 -2.601977 -0.31318945 1.5945318 -2.486754 -8.881023 3.9592676 -2.5149922 9.203487 -5.243426 3.863437 9.621533 6.144413 -0.067193836 3.2225888 5.4212813 -1.9889811 3.6857984 -8.003344 -4.138519 -3.646811 -2.7307715 -3.6637566 -4.055649 -2.219379 2.0707166 -0.91635305 -2.214348 1.9781876 3.328391 -1.8147116 6.7795625 4.713829 -3.917179 -0.7687204 1.4881727 -3.2462568 -6.1687007 -7.987638 12.863851 9.597891 8.561903 0.06768258 -6.096191 -0.7976932 -0.38091972 1.6217499 -0.9967375 -1.7840724 -3.466191 11.880181 -4.4347672 -1.8091353 -7.498093 -0.24092828 -0.11130051 3.2009017 2.0855732 2.5586476 0.3725742 -4.8980346 0.43715402 0.96031535 -9.657059 -9.467726 -2.6910293 6.367585 2.281502 -0.7725445 -4.377022 3.0029843 -3.3907602 -6.326572 -0.9627913 -3.1318655 0.1779903 8.350356 -4.77033 0.27089882 -3.0591083 3.161922 8.820864 5.56086 1.2250576 -6.5216627 -3.299353 8.875992 -6.810353 5.7346683 5.0304546 -7.9166555 2.7892234 2.671866 2.0881207 -9.380939 0.87350345 12.22944 6.6826496 -2.2749054 -4.656569 4.9562993 9.42837 -4.327731 -3.3904104 -3.0475106 6.7308993 11.304613 -7.2097487 -1.7787529 0.7704998 -7.081592 0.008790195 9.443791 -3.0213773 -16.895851 3.9697945 -5.473526 4.311159 7.7416816 2.0280776 -0.5261446 -8.601751 -4.0011473 1.4227848 -1.469485 -4.2836003 11.602102 -4.4736567 13.701134 6.123961 -2.284938 -5.5901084 0.6351315 3.6843004 7.185489 -3.2487464 0.9673954 -0.16624025 4.9118967 1.017906 -4.5947466 4.157351 4.051245 -3.4571297 -10.506856 -4.2975893 4.3099246 -3.807055 -6.1759176 4.3831544 -0.16797 1.9998364 5.2172728 -0.49111903 1.5652931 0.9436922 -8.155655 -0.025688589 4.29479 -3.3276463 -2.2865913 -2.770483 1.8061746 -9.252722 3.2912726 3.8941011 -1.2344369 -1.4344492 -1.5004163 -1.9255736 5.0956507 2.0113988 -3.35752 6.5643773 -0.5991167 -0.8302377 3.8718278 0.87086934 -1.4222009 5.889104 -1.4786865 -4.7836537 1.9801068 -8.428529 -5.0836477 -0.8667564 -6.3353124 -2.5886176 8.988542 -3.1047685 2.621501 -6.329055 5.4293265 9.217487 2.0538793 -1.6645195 -5.349935 -0.32842427 -2.7489848 0.58216417 -1.1656284 -4.128999 0.70709276 -7.0084133 -5.780759 -0.5482257 3.9213073 -1.4322485 3.7426434 -0.9674912 -1.8652953 2.215896 0.24692065 6.254254 4.2176795 1.0770122 -3.9471872 -1.5226433 2.4148633 -8.384596 2.413464 -5.899939 -0.48178768 -7.1141286 -5.4941187 5.1050935 -7.5480123 0.5060177 0.046801478 1.3667523 1.377665 5.9530606 6.174058 -3.251142 -0.6410835 12.552947 9.948232 -1.1792347 6.099577 5.5790105 3.7022579 -1.6026217 -11.044835 -7.111901 -6.837709 6.667432 7.2962427 -7.2782893 3.842561 0.2039467 8.432622 2.659449 0.64846766 0.5128272 8.33447 -1.8068908 2.422043 -5.3471565 3.0118654 -2.8317492 3.5839577 3.999596	Patuletin is a trimethoxyflavone that is quercetagetin methylated at position 6. It has a role as a metabolite, an antioxidant, an analgesic, an EC 1.1.1.21 (aldehyde reductase) inhibitor and a lipoxygenase inhibitor. It is a member of flavonols, a pentahydroxyflavone and a monomethoxyflavone. It derives from a quercetagetin.
46173973	-1.270873 8.173569 -0.9091184 -1.8676406 1.1970191 -16.664963 -3.459761 1.3348945 4.4397287 2.8095381 5.9945025 -8.684882 -3.6890848 13.3349 7.2102413 -0.3542065 7.82384 -2.4408991 -20.473154 9.508016 -4.8307776 -12.452192 -5.094028 -7.2296934 -2.8359087 1.1680543 1.195676 10.867816 -0.84550023 -3.358676 1.1415569 -1.8069215 6.0834084 7.636461 8.604938 2.5056818 -0.58575624 5.218154 0.3012165 -3.2029836 -6.600904 3.8281124 0.17546697 -5.14103 0.66907144 -3.7133307 7.058997 -1.7074909 1.2768236 13.928903 7.829738 -0.92493 7.179728 3.2981515 4.149529 3.339451 -8.13498 0.27531803 -4.4220133 -1.936998 -0.64022195 -4.3366714 -3.1340058 3.767624 -2.9947364 -2.2629464 2.7615366 4.8530774 -2.8249972 0.38646042 3.1219754 1.8461387 -2.6087728 2.7253985 0.013985395 -7.217513 -13.169706 14.370077 7.0095396 6.569288 -1.5710071 -7.802084 -1.9784861 0.17411666 1.953106 -2.527358 2.8843458 -3.4225216 11.636006 -5.6007576 -1.0595486 -6.51828 -1.7229288 1.4611659 0.53936005 0.13606896 4.66744 2.6597767 -5.0722704 -1.8169227 4.2831583 -8.892716 -13.5182295 -2.3002436 10.347049 4.558329 -1.9062693 -2.6309264 2.9016154 0.0053972304 -6.764401 0.07243517 0.19913721 -2.501075 13.98113 -8.948465 -0.63734347 -0.7658697 6.758088 9.754024 7.7752695 1.8352034 -10.434 -3.9013999 10.766159 -14.658291 11.183157 7.712658 -9.761226 6.145018 1.8861598 3.0691562 -12.247347 6.1228547 19.40286 7.545812 2.1630876 -4.3404245 8.460025 13.016973 -5.969987 -1.3972322 1.1515982 7.1252584 17.684866 -8.036488 -5.7572722 7.0589085 -11.958215 2.4758205 12.272176 -1.8153857 -17.574097 3.9628236 -3.6972609 3.92911 13.425544 4.170568 6.1462965 -9.937553 -9.963831 1.8649836 -4.720013 -3.9861608 8.4215 -3.580299 22.957928 7.3975654 -6.477061 -6.4307528 1.3353438 5.9959044 9.763089 -3.8702514 -0.43629688 -0.8491619 7.74788 5.3684716 -4.2940073 4.87633 -0.9718134 -0.7921487 -13.594921 -3.639446 3.9620948 -4.018578 -2.773612 -2.200828 0.6122288 0.64606154 6.5358667 1.2141234 2.0340557 3.3375332 -6.898399 2.9558775 5.7946873 -1.8937638 -0.5818272 -0.16832164 3.2134027 -9.7848215 5.2141886 9.197533 3.5066893 -0.68865407 -3.2067537 -2.0254545 4.770687 4.935057 0.16306095 4.456021 -3.3821301 -4.015315 1.2294037 4.8318753 -1.0663013 2.8310416 1.0109774 -6.4960966 2.303453 -9.683344 -4.7816925 3.0064034 -6.749117 -6.8701653 1.419478 -1.5161014 3.5909219 -1.8658371 5.159172 7.814741 4.9824104 0.12986922 -5.3467555 -0.5758283 2.01714 0.5275832 -5.436682 -6.748518 -2.1512606 -8.051251 -6.725314 -0.6704214 5.744032 -0.8878022 2.5486853 -2.8952022 -2.313469 -0.2046031 3.153046 9.007556 -1.1184192 3.346073 -0.19180442 3.171542 3.694016 -12.455776 -2.9432218 -2.6756685 -4.969097 -7.4197903 -3.3086758 2.8621776 -6.977165 -1.9431721 3.351051 2.2108004 4.717331 3.8855453 4.3081875 -1.7373347 0.21781223 10.082765 14.607862 4.7818065 4.516281 1.6647633 4.287886 1.7264512 -10.08619 -8.373989 -4.985091 6.5579357 9.520991 -9.861424 -0.82017326 -2.7530715 13.688287 3.4445455 1.2571557 -1.9547153 15.348347 -1.1819785 3.171997 -11.556338 3.2965922 -4.9884615 5.517808 6.4905562	Neocarthamin is a flavanone glycoside that is carthamidin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has a role as a plant metabolite. It is a flavanone glycoside, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a carthamidin.
25053149	-4.1496572 5.927439 -4.3552117 -2.8141603 -0.05398655 -7.0685453 -9.391119 1.3397001 -1.0562792 -1.1717559 9.168492 -8.301929 0.88328373 12.103026 4.2425833 -1.0027697 6.4061017 0.6279547 -16.51641 7.8264446 -5.434303 -6.075348 0.0034522116 -6.029617 -1.2099243 -2.3244514 -1.1907413 9.807929 -2.7190022 -6.7128077 -2.1980984 -4.1251407 7.693949 8.448151 1.0691972 7.697075 1.7348557 4.7910433 1.4564133 -1.2549455 -1.4861648 2.9150126 1.0818362 -8.78796 0.42911464 -4.031867 9.592817 -7.2921357 0.46145213 3.4642606 6.7556324 -1.8105359 6.041929 5.85591 -0.93798226 2.929154 -6.017737 -4.7007833 -7.4258957 -1.9949195 -1.289133 2.6742427 -1.6699984 5.808805 -4.0671887 1.141293 0.9816992 4.5843096 -2.1939974 4.655312 1.8409247 3.651398 -1.885401 -1.0217531 -2.7646906 -1.9779015 -4.2913322 9.505058 11.352542 14.022871 1.2441916 -6.1678863 -0.23797294 2.4397297 -1.469126 -2.6248634 -0.7808702 -1.4043419 11.415986 -2.6824808 -3.9297407 -5.625122 -0.12061363 3.171931 1.3261776 6.0278068 -0.8517657 1.0446999 -8.238667 1.4707305 -0.3508449 -7.107558 -9.765708 -3.25097 5.1660366 1.0025893 2.1265619 -6.8348827 -0.60664696 4.5375338 -2.9900787 -6.1498194 -5.452193 -3.6633532 9.49452 -4.8027267 4.7985144 1.1609805 0.22144224 7.4942536 3.0100558 -4.487386 -8.171234 -1.663879 9.025368 -7.2475424 8.750526 4.663684 -1.1773186 4.1385417 6.355095 -1.6647656 -13.511285 5.7927785 12.84247 5.092334 -1.6760153 -4.8074636 5.2909474 9.654258 -2.7041724 -2.237536 -1.4624012 3.299078 10.344561 -9.137051 -5.4499817 4.414916 -7.679221 0.71254706 8.82625 -2.173079 -16.59399 2.75886 -0.45195574 -0.28209668 8.560456 -0.3851434 -0.94866455 -9.199047 -2.7783127 -0.30224478 -7.4727526 -3.9687672 7.0436945 -8.13757 15.586316 7.3519373 -6.385947 -4.393135 -2.6250186 -0.77917814 9.654032 -4.6491504 4.8054543 -5.0957685 4.605397 -0.76159304 -4.638382 1.3505061 7.201356 -1.0615139 -5.6859264 -2.7178023 6.7731004 -3.046237 -11.648361 7.112136 -2.1596797 -0.7508701 12.223702 -0.99334556 -0.49667206 -3.1637642 -5.089238 -1.7056267 6.260341 -5.5357795 -1.7335126 -2.7826886 4.068608 -11.046495 4.0600247 3.3966274 0.50018 3.0047278 -0.113874875 -2.0997405 8.26557 2.994626 -3.1717172 10.652787 2.7327583 0.8380662 9.522544 1.4617596 -3.0263848 4.500692 -3.4751315 0.2397978 5.4180107 -12.930301 -7.205783 -4.1620107 -8.136637 -0.8657784 8.884285 -8.587718 4.110353 -4.7036386 3.6526637 10.296784 2.9668527 -2.622326 -2.9813645 0.76381564 -1.1963999 1.0179598 -0.073200285 0.2771712 2.5134957 -8.381049 -4.8622885 1.1549065 -2.0204556 -4.2143774 6.624344 2.3881276 -5.73511 0.8632666 3.4801867 5.5244083 7.174992 -1.177089 -7.4026103 -1.6027737 4.23984 -4.1315327 3.4799793 -8.281101 -0.5724971 -4.3400807 -8.4700165 5.875422 -9.7543335 -0.11148744 -1.9803108 1.1580079 1.489393 3.2713404 5.7324705 -4.8261433 1.2289854 12.843903 13.610716 -6.639578 5.3749833 9.294013 -0.9491577 -2.3935237 -13.541271 -10.143316 -7.905116 9.3608465 4.379845 -3.6144297 3.6481323 0.6295294 6.468437 -1.9554455 3.1034756 2.1315894 10.686902 -6.710987 4.057952 -3.619221 1.1728263 3.5771036 2.8389132 5.815757	Cladoniamide E is an organic heteropentacyclic compound that is 7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole substituted by chloro groups at positions 2 and 9, a hydroxy group and an N-methyl carbamyl group at position 6, a methoxy group at position 13, and an oxo group at position 7 (the 6R stereoisomer). It is isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol and a secondary carboxamide.
132282528	6.7405186 12.787429 1.6937814 -7.0565524 -4.70672 -8.08508 -8.895456 2.1769755 -12.482677 9.240573 14.843185 -6.6231375 5.8174815 5.3531547 3.4899971 -5.4329004 7.2136226 5.720247 -16.412254 5.758021 -3.6517992 -5.1226354 -1.4239093 -9.104648 -8.832399 5.788574 7.2919126 14.037579 -5.8602476 -7.9291334 -1.3138165 -6.1940417 -5.798131 5.3446355 17.141848 8.616101 1.6400043 5.7074003 -0.5095167 5.5247154 2.6455395 -7.4153914 -0.79170907 0.6743399 -8.196999 5.132591 -0.3237302 1.1165534 -4.1484838 1.7961543 9.591249 7.0724006 6.6629114 6.179941 0.9942388 -4.2093325 -3.0690134 2.1547463 1.4531552 -6.042852 1.6224041 -8.736956 -1.6621491 9.78758 2.462821 0.4118757 4.792276 -0.16728154 5.5921426 -12.150942 8.189593 -0.30042207 -6.844658 -0.6299655 -2.4027727 4.114769 -6.7322865 8.527116 4.3279676 4.3748174 -3.9814363 1.416458 3.2462728 11.560819 1.9663534 -2.623488 -4.3693767 -2.0180418 10.598785 -6.6613655 3.8567297 2.0136259 8.151846 -2.8872578 -3.0866184 3.2245076 -2.0822463 1.2203612 -2.0727007 2.5277336 5.92031 -1.2602342 -7.00068 -3.4251416 -5.8124886 6.092927 -3.9414723 2.643519 4.5508003 5.6778946 -6.280068 -2.1827977 -13.384214 -6.709134 -1.0836245 1.6523248 -10.082161 8.675226 6.523393 10.506114 14.298823 -1.4972951 5.503125 3.121051 10.26222 -19.036938 10.686556 14.134714 -7.02325 9.309142 10.502575 -5.7529807 -5.041951 1.5385487 8.970328 -7.6039596 2.5252717 -1.012697 13.063102 3.9741287 -0.9568451 0.4905483 4.375528 6.9537716 9.071371 -15.812198 -3.1484978 8.061192 -6.798719 -2.9926407 -3.2843587 -3.5297227 -12.421363 3.6852114 0.92534375 -2.0174196 -2.4220319 9.730425 13.792824 -2.7994883 -11.254268 9.924145 2.0590138 -5.673664 10.248476 0.49758145 2.4013097 10.247282 -2.1393058 5.159556 -3.1394262 11.068793 -1.4982424 3.530348 -2.5961733 4.347163 12.786045 3.871434 -3.933117 -5.1404757 2.8338184 3.0889254 -9.361279 -1.2965329 6.529806 2.6486137 -6.5772834 -2.68783 4.1091156 7.4639635 3.7150397 12.356895 2.4568126 -4.495157 5.3536773 8.180574 9.004961 2.2429657 6.6690354 2.0860415 3.900233 3.1673777 1.2640789 -1.9772754 4.3591638 -4.1656804 1.3691586 -8.325463 6.697504 -4.133178 -0.7417585 3.8794403 8.762952 -7.982507 5.384445 -4.3868656 2.4955533 -8.735792 5.379493 -3.9994688 -2.3808718 9.419247 -4.68291 4.1740737 -15.291973 4.7918086 -9.177404 -0.57529885 -4.1097045 6.6556854 5.4083195 2.4606104 2.310747 -4.986598 5.81397 -4.0124598 6.6206822 -6.1896234 -8.259767 -11.506316 -4.4255414 -2.0854468 1.9022685 -6.642042 1.5152254 7.187125 -6.103158 0.63540435 -5.110179 11.410711 9.69917 3.836847 0.33666933 3.7219188 3.5276427 -7.5264907 11.814302 0.21265826 -10.238497 -5.960614 7.264258 -5.8808703 -4.976534 -5.053775 1.2968078 5.5419326 11.739569 -2.3240495 9.462894 -2.7204692 -4.498841 -1.95647 -0.4808303 2.0443795 -0.07132854 13.029859 1.3184524 4.5939436 7.2753515 -5.307392 -9.117622 9.1877165 -4.79965 4.9144974 8.762721 7.656123 0.086594194 -2.9726455 8.770025 8.382936 6.049948 2.8886025 4.7148075 -2.920904 1.4838895 0.22493222 -0.4249456 3.614464 2.8363152 0.7239472	Aspirin-triggered protectin D1(1-) is a dihydroxydocosahexaenoate that is the conjugate base of aspirin-triggered protectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an aspirin-triggered protectin D1.
71668373	2.577849 7.5815296 0.92243785 -4.4467483 -2.022381 -6.9601727 -4.806699 2.6016421 -6.1237655 5.9337187 8.145037 -5.977499 2.332933 2.2263227 1.5130899 -3.7971528 4.0054417 4.2560253 -13.052351 3.375718 -2.3969145 -4.3249636 -1.9393352 -9.108314 -5.1988616 5.9553685 2.0776167 10.902262 -3.9764366 -6.355485 0.59274584 -5.2354035 -1.899022 6.3042 12.407657 6.2085977 -1.5063598 9.129291 -1.4859048 4.469941 -0.923458 -5.663101 -0.6857158 -1.26448 -8.483332 1.6353103 -0.7261205 2.610747 -2.5749617 6.290872 7.182008 3.4010055 6.9284363 5.5909557 3.5500596 -4.660955 -0.8188622 1.3959341 0.5515324 -4.055593 0.54753673 -9.460688 -0.27480355 11.5894165 1.8202885 0.16973215 3.0732286 0.3872488 4.3889875 -8.128736 3.2299514 0.12538166 -4.866249 2.205799 -0.61326927 1.7631197 -4.612062 8.076694 2.4784572 2.1408086 -5.3429427 -0.8996108 2.4083889 8.556966 2.2406573 -1.6611738 0.35029688 0.49951065 9.522052 -7.3859844 1.7899897 2.9822989 6.605919 -1.5520668 -1.4527582 -0.35848927 0.19249475 0.44380277 1.9347339 2.0504115 4.4793773 0.6000287 -6.300206 -1.8826629 -4.130173 5.39638 -1.1316141 1.5223082 3.3480575 6.56991 -4.8126297 1.5469514 -9.204741 -4.3336744 0.8436941 0.071451284 -6.4132175 6.1852403 6.877207 9.091322 11.171097 2.1831453 -0.24987614 0.19848493 7.549491 -17.274471 9.183865 11.8248205 -5.668015 8.18027 8.846006 -5.1400285 -5.356966 3.8696518 9.596304 -3.7482228 3.5347354 1.2255707 12.459683 4.486314 -3.068895 0.099264026 2.5468125 5.907934 9.76036 -13.682995 -4.3662133 9.829901 -8.276726 -0.8045614 -0.016665801 -1.2307366 -10.439058 2.774165 -1.8068488 2.0181832 3.6124227 8.969848 13.821515 -3.798208 -11.887335 4.568314 -2.5318856 -5.307845 7.4318123 0.19875902 6.608384 8.8909025 -4.3380084 4.807752 1.2764425 7.8066134 0.5390105 1.7706721 -2.3552518 1.8637232 12.533086 5.1748915 -6.4728394 -5.3133345 -0.6738913 1.7807918 -6.5148077 1.0997963 6.9018865 2.7872655 -2.7440639 -2.4857144 4.6954017 6.0825157 2.7970605 9.765996 0.31829935 -1.1054413 2.2886405 5.5096903 5.780877 4.096087 5.434419 1.973597 -1.1854869 1.6447071 2.7794333 2.707926 3.9061513 -4.6544294 0.7302713 -4.36176 1.9012848 -1.270569 -1.1889753 1.4588835 4.4863205 -8.928931 2.9329264 -1.7348474 -0.7248392 -5.368965 6.3751426 -4.34554 -3.1771147 6.9960556 -4.88894 5.7820053 -14.861186 2.6248412 -7.981432 0.38454595 -4.624658 5.807632 3.4018064 1.1674922 -0.7574085 -3.8262064 2.6967428 -0.93329084 10.170553 -2.1537924 -8.640244 -6.4066997 -2.973706 -2.0647824 0.7116741 -2.2771575 2.5938604 3.2953274 -1.0949368 -1.883081 -5.107304 8.11744 8.914848 1.3375056 -2.2984786 3.3930438 4.4426827 -2.8856618 8.820357 -4.4485345 -8.450197 -4.1800575 2.5196679 -5.292534 -2.8166893 -3.2008152 2.2647328 1.2911932 6.61303 -3.7101352 8.111314 -2.857553 -4.264644 -1.8983653 0.13500744 1.3685391 1.3715141 12.760893 -1.1761043 -0.39063644 6.222112 -3.5148907 -6.040133 4.783364 -0.96717036 1.3501648 7.506626 4.46347 -1.7676026 -3.4586842 8.552919 6.6320963 5.1812553 -0.15127769 7.3257275 -2.2275257 3.0211995 -4.7126865 2.4321089 0.17434362 2.135391 3.1457171	(8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoic acid is an epoxy(hydroxy)icosatrienoic acid that is the (8S,9S)-epoxy-(10R)-hydroxy derivative of icosa-(5Z,11Z,14Z)-trienoic acid. It is a conjugate acid of an (8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoate.
131708340	1.8799192 5.370744 1.0279286 -5.5752244 -3.3751674 -5.7727804 -4.201191 0.48566133 -5.3618493 4.8256106 6.9747267 -7.4599137 0.62399715 2.1675203 -1.441283 -2.805153 2.5899127 0.90514064 -7.4683642 3.9833186 -6.93025 -6.358536 -3.8744414 -6.978641 -4.501626 4.741975 2.8366 9.966903 -1.6110853 -5.634307 0.6409014 -6.4390664 -2.4129677 5.6379642 9.188913 3.3520818 -2.50652 5.9157443 -1.6659188 6.160899 -2.9386196 -4.821078 0.67036074 -1.3573915 -5.666434 -0.6683501 1.17158 0.5548216 -2.1784534 6.822984 6.5443344 1.5548497 3.8879685 3.7951512 3.4278 -0.20415527 2.2029576 1.2139211 -2.169397 -2.4880955 -0.5681819 -5.547439 0.7538229 7.5394197 -0.14956051 0.22418703 5.0965276 3.3888984 2.6604931 -4.895672 -0.48798537 2.725936 -5.063197 -2.1143465 -0.10722464 -1.7393315 -4.255502 6.4512506 1.8625104 3.7446911 -4.6892824 -3.3938441 -1.1275755 6.2238917 3.7154355 -2.4255197 0.16488329 0.9938037 9.1879425 -5.5642533 1.182854 1.7544601 1.2898437 0.13038974 -3.5917726 3.513774 -1.1095266 2.0106618 -2.0414052 -0.45850134 2.143531 -1.726566 -6.526157 -2.3267522 0.633981 0.18686938 -2.6233337 -1.6971123 -0.9529868 7.5456877 -5.7180347 -3.9419007 -6.78974 -1.012528 3.6170547 -1.2615654 -0.79544824 4.011314 4.6407104 6.644578 7.0289383 0.5608733 -3.2767298 -1.2103804 6.1683173 -11.293424 10.630917 9.658735 -2.5830932 5.8214083 9.408948 -2.0263734 -6.680437 4.785542 7.5527215 0.22196877 3.8819954 1.468507 11.511522 3.6218581 -2.8178499 -2.0520403 0.20670477 6.32659 6.3923564 -7.890309 -1.7836558 6.4973454 -4.4659476 -0.30009234 -0.479341 -0.26847407 -9.10498 -0.021263178 -0.72506094 -1.2523986 6.0479345 3.5113733 9.799284 -4.694838 -10.666435 3.088376 -4.3123064 -6.979779 2.4260626 -4.7288327 7.417657 5.71448 -6.0941143 2.2795885 -1.3400352 6.467482 1.0221443 1.9923487 -2.0952356 -2.3262014 6.237426 8.127485 -5.901903 -6.0831866 2.9391756 1.7741946 -5.788443 2.7087495 5.7403407 -0.78479254 -1.8737799 2.0470827 3.2654006 5.5085273 4.551388 7.8690233 2.4385798 -1.8172612 -0.8943465 2.8616664 5.1520457 3.5122557 2.0294473 0.3058448 -1.4526328 -1.5134825 4.2024775 5.9281216 1.4263146 -1.17325 3.0307019 0.20558718 1.0262034 2.5601 0.9600293 -0.8448907 2.8899105 -4.0416512 3.337479 1.0867604 -3.8442016 -4.6889772 0.8916336 -1.1680351 0.8983145 1.6767951 -5.2957735 4.1237073 -9.566262 -0.30854672 -2.8326247 0.30835333 -5.967536 1.0994601 2.403622 0.10896907 -2.9587991 -3.2379515 2.9896433 1.1219581 6.9043813 -1.4678365 -3.3152916 -1.8296981 -1.1133465 -1.4047508 -1.3560084 -1.1052365 1.8355814 -1.0356709 -0.5674302 0.8005161 -3.9233294 2.59895 8.574699 2.3780587 -2.0955691 3.048542 0.32024205 -1.4649986 7.7481103 -3.3393965 -2.5038173 -2.1293628 0.59915936 -5.1504025 -2.9795866 0.2753428 -0.39354914 1.2530968 2.9833965 -0.35105497 7.6881976 -2.657715 -2.721209 -1.5076207 0.52041626 2.5246608 5.646903 2.8076384 0.4032303 -1.5717717 0.16214156 -4.5316787 -7.0122857 1.4125041 -1.889022 1.9448725 7.115324 -0.3947231 -1.4522762 -1.3939605 6.384901 2.0760005 5.752021 -1.4043202 7.5548615 -3.5360765 -0.24293745 -7.38625 1.508618 -1.1064124 2.0591173 4.23932	N-[(3R)-12-hydroxyjasmonyl]-L-isoleucinate is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-(12-hydroxyjasmonyl)-L-isoleucine; major species at pH 7.3. It is a conjugate base of a N-[(3R)-12-hydroxyjasmonyl]-L-isoleucine.
135398603	-1.0386986 10.31134 -3.05351 -5.248867 -0.797082 -9.457804 -6.040573 7.18685 -3.2987595 2.9451754 6.5980215 -9.01757 1.6293969 5.43715 -0.75533736 -5.082925 0.07327066 2.0378861 -12.13852 4.5638175 -10.419043 -7.067708 -6.4807496 -9.206724 -3.6798456 2.37955 2.7024958 5.7666106 -2.3901675 -8.67511 -1.3626451 -5.8267946 4.8612957 9.364289 4.6793737 8.040884 1.1257337 4.3773127 0.59411716 4.670816 -1.5888191 -0.36560053 -1.7805159 -3.9836922 -7.0071898 -0.5678178 5.061379 0.42625514 -3.553126 4.232623 10.399248 -0.21269825 4.48691 7.711115 3.0972316 -3.9206467 3.4039612 -5.905519 -6.4863772 -0.38853773 1.3142458 0.17751183 2.346822 1.7797285 -4.7677245 2.5719724 3.599964 5.69934 -0.5709531 0.47406685 3.1210656 4.191831 -9.643861 -3.133545 -5.227958 -0.8540927 -5.89513 3.407591 7.405128 8.487215 -2.7611177 -10.85699 0.89292204 5.097213 0.52841806 -2.4292862 2.121637 4.774457 5.3795652 -3.0333316 -3.4112651 -1.9306029 -0.3470799 2.7066758 -3.3576486 4.6447926 2.3731213 -4.6372204 -6.3636765 0.9558213 -0.2615733 -3.1973372 -10.104857 -5.1710906 4.239463 -2.9304821 2.2277386 -2.6060634 -0.17748322 6.7965374 -6.6936183 -5.6851892 -7.5124793 -1.8985935 9.890655 -3.7275681 6.4228144 0.8191037 3.965605 9.146306 6.411628 -4.5676823 -11.369837 -4.202807 8.843679 -6.2003546 13.540933 8.649155 0.1469348 6.667616 11.015337 -0.033308864 -12.089491 5.3773065 12.190872 1.2470673 0.119426854 -4.288726 12.289653 7.5170913 0.5287953 -6.43007 1.719509 11.617053 10.576538 -6.1517262 -2.7568796 8.1846485 -8.370427 1.0712231 7.6052833 0.1118266 -18.364115 -0.6397458 -1.9583752 -3.9007626 13.213046 1.8055655 3.7630155 -8.725981 -6.405331 -0.088082165 -9.828604 -6.400556 7.380445 -11.363169 11.512849 6.42895 -5.572179 -2.016732 -2.9977174 -3.3502188 7.320992 -3.8763316 4.78936 -3.9156597 8.067818 5.223078 -2.1135883 -2.2278047 8.458763 -3.6000228 -3.7369287 0.43228096 8.023395 -2.8127663 -5.81496 5.45157 3.65088 1.2367735 13.573316 5.1781635 -1.038202 -4.083215 -10.397925 1.5619725 3.6486518 0.6229696 0.07858487 -3.9547424 -2.8325152 -11.229225 4.4780397 8.667183 0.39043054 2.7591195 4.9423757 -2.5407658 9.005935 4.9059334 -0.35343152 9.643576 5.251436 3.3738484 10.173609 2.8351898 -3.6926935 2.187375 -1.2229468 -0.9368251 3.6412697 -12.156266 -10.252213 0.32272694 -13.799574 -1.9571605 6.8476276 -6.0920897 -1.9394192 -3.4394708 -3.7217526 7.124533 -3.8719132 -4.545518 1.5485551 1.6197723 5.3206134 -0.6727599 6.049109 0.96343064 6.6324115 -7.205578 -6.299114 -2.150235 1.1776886 -6.382185 5.298064 2.253141 -2.3555806 4.4541426 11.046081 5.4388237 3.683592 5.6723757 -6.285138 1.8331726 8.660688 -8.581285 1.7230088 -7.317597 0.42421347 -7.564719 -6.077749 4.7086043 -7.2609925 2.0302217 0.2689317 2.7609656 5.79045 0.97356325 -0.33692658 4.2319636 5.469574 8.330802 10.832992 -4.937284 6.904151 2.293349 -1.8302072 -1.9570737 -7.394829 -6.0144577 -2.4320946 4.4891295 8.400208 -4.4336605 0.22698724 -0.085270956 5.131714 -5.1800036 7.7277527 -0.63336843 9.781341 -5.2324 -0.37167135 -7.5875387 2.0392964 0.31099567 3.1561596 4.059804	Dihydrofolate(2-) is dianion of dihydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid dianion and a member of dihydrofolates. It is a conjugate base of a dihydrofolic acid.
25201126	0.37325475 3.0182986 0.80607975 -2.550284 -2.0517519 -5.3792915 -1.4235637 1.6407412 -2.5418484 1.9483502 4.053817 -3.7641044 -0.14513785 0.1857364 -1.3464415 -1.770198 -1.5314274 0.40312278 -4.311174 1.1716683 -4.9394507 -3.5630193 -2.7104585 -3.0766442 -2.1611993 1.631738 2.3669152 2.319939 -1.0661525 -2.5437853 -0.57874334 -4.0803266 -1.0916969 2.0193543 3.73737 2.3899508 0.4329841 1.3906016 -0.2833345 3.7642708 -1.2243826 -3.6751218 -0.5950925 0.5072759 -2.8507216 1.7650018 0.88303614 0.5057971 -2.4008358 2.5341215 4.987306 0.74808216 2.179439 1.4688715 1.578219 0.10967577 0.96673685 0.14023171 -1.6559355 -0.20145068 0.8189059 -2.0800023 1.5525374 2.085573 -2.0861726 1.8346909 2.3463244 0.3182199 1.2315786 -1.5913584 1.4318987 2.344485 -2.0147254 -0.59608257 -2.3999035 0.4127501 -2.4573846 0.32876804 0.29617676 3.6347358 -3.035258 -2.2996025 0.19727348 1.534528 1.1937472 -3.2407475 0.55105865 2.1606932 0.87750125 1.5805796 -0.36282316 0.39674348 -0.42046183 0.18385775 -2.2562668 2.2349281 0.019738436 -0.37175265 -2.3898468 -0.15473618 1.7563791 0.14743498 -2.6857796 -2.7693582 -0.67574155 -1.0467422 -1.441247 0.49827084 0.05021882 0.47071397 -2.3472753 -2.5883675 -2.2007618 0.5997251 2.1014786 -0.41777322 -0.049262673 1.2306039 2.6805017 1.8733732 2.8407707 0.048886344 -2.7441156 -0.86964774 0.39923337 -3.1827805 3.8610315 4.79188 -1.1850176 -0.9530643 3.7964451 0.37593353 -2.3486104 0.7684026 1.8621681 -1.014494 0.67141384 -1.459026 4.491796 -0.7607596 -0.16490597 -0.6229453 1.1474662 4.37498 3.9016562 -3.1127822 0.7812003 2.256462 -0.6858332 -0.20319799 -0.011138856 0.7575826 -4.58191 -0.29028144 1.6802514 -0.009882018 2.4900005 1.6528519 1.9220544 0.07330664 -3.2212014 2.744674 0.44168442 -3.1251194 1.6684752 -3.079011 3.0829003 0.7206336 -2.0463822 1.4033041 -1.0550467 3.7481277 0.38596952 -1.5089301 -0.101114854 -0.47250083 4.318476 2.0232425 -1.5901253 -5.6144953 2.635834 0.54777575 -3.3322508 0.4432835 1.4166652 -0.43573582 -2.1612992 -0.18860206 2.9445403 2.759927 3.0410552 5.0668464 0.6036736 -1.5864724 -2.3541112 1.8092271 0.8838847 1.0019099 1.146973 -0.02328004 -2.2158148 0.18127763 0.7167951 1.481065 1.0277859 0.14435875 1.2778361 -0.032193765 2.8899405 1.5443292 0.39401212 -0.27210796 0.21956757 -0.588742 0.3865017 -0.30102295 -1.23982 -1.5481215 1.1459966 -0.68241334 -0.14216006 1.9897536 -0.8830428 1.3779994 -3.9260263 -0.12400995 -1.9165468 0.062377937 -2.890775 3.5901012 -0.88548434 2.1287978 -1.0962594 -0.568485 3.5401473 -1.7376666 1.8868704 -1.0987427 -1.1614343 -0.66136146 0.81326747 0.18017945 -0.078978285 -2.1314101 2.4610946 -0.7166573 -2.7082782 1.2937391 -3.0632708 2.4184759 2.8410234 1.6793536 0.39888483 3.0554452 -0.8008427 -1.2523295 2.5328937 -3.1618183 1.315711 0.6452086 1.600202 -1.8390242 0.63851523 -1.3864318 0.41946548 1.9257846 2.9700747 0.48286432 4.5128846 -0.47787273 -0.5524714 0.07007 -0.1459566 1.4020934 3.476601 0.87683666 1.5080926 0.32282126 -0.72052157 -1.478421 -2.5907164 0.26316747 -2.5855 0.8537106 4.0663085 -0.1136932 -0.9798423 0.70774 2.6100574 0.910865 4.4232974 0.8145173 2.471333 -3.0376482 -1.138217 -1.7137134 -1.3246179 0.13109994 3.139564 0.42167935	L-4-hydroxyglutamate semialdehyde zwitterion is the L-alpha-amino acid zwitterion formed from L-4-hydroxyglutamic semialdehyde by transfer of a proton from the carboxy to the amine group; it is the principal microspecies at pH 7.3. It is a tautomer of a L-4-hydroxyglutamic semialdehyde.
24825675	2.2180696 13.431999 6.262074 -3.6730244 -6.369565 -31.380827 -1.7755383 -4.436364 22.78921 13.975328 5.6161933 -12.51305 -18.410913 25.865992 11.168214 2.010244 24.039522 -14.3907585 -44.635273 20.510258 -11.786493 -37.86877 -23.726816 -4.204511 -22.53217 8.176984 1.3855237 22.961805 2.9662068 -15.991864 5.8020406 -1.2382776 1.2296252 17.906221 37.832996 -2.2356317 -8.811197 20.995943 -5.9935646 -0.38052562 -24.615925 11.161072 14.745755 -3.0735939 -5.364756 -3.0395622 -1.3257848 8.521996 -3.3693926 33.742176 16.157082 -13.26128 17.927202 -1.8462152 23.286587 13.324287 -7.5736732 24.778736 -6.2476687 -1.2806284 13.950883 -16.706524 -3.473502 25.581453 -12.983973 -6.544853 7.157316 10.8517275 0.7304599 -17.80816 -7.151519 7.775288 -23.617975 5.219219 8.169656 -12.85851 -23.097624 29.155655 1.9032086 10.729609 -16.578426 -11.30294 -6.1343064 12.583689 9.670438 -8.711557 16.362944 -3.9355352 21.461063 -8.0143585 2.6446588 -2.5851324 -4.9246325 5.7137823 -3.7798023 1.2522234 11.844674 9.956732 -5.7645326 -10.62315 15.286503 -13.0139475 -24.27521 1.5029216 20.370115 14.0400305 -7.466558 -10.154758 -2.268226 16.042702 -19.035236 14.029373 10.4396305 -5.215419 31.086555 -20.427567 -4.824661 5.209379 21.808537 18.105759 15.707543 9.022503 -20.458546 -7.8831887 18.39147 -41.219288 30.553453 13.084745 -22.59285 20.3902 -0.073131755 6.5695386 -28.946142 23.675438 43.138474 13.159124 11.784357 -2.5128653 31.625748 28.37376 -17.95 1.9111831 5.6314406 7.6565366 30.924534 -17.10042 -20.686394 26.324072 -22.1153 3.1856287 6.940199 4.626885 -21.92372 8.5624485 4.634346 7.748889 30.967957 18.42853 35.075733 -13.425989 -29.39557 4.971851 -15.377872 -3.6153548 -6.5139384 -1.280113 49.8823 14.234705 -22.800415 -4.305904 16.056232 24.84104 9.732549 -1.0306389 -8.1748 -1.583027 14.736166 23.086378 -6.2481675 1.8211793 -21.572353 6.4831796 -24.188627 -0.74997693 7.720737 -7.835586 -3.1090653 -8.205067 5.111002 -1.7801775 19.130325 14.251884 8.301512 1.7015195 9.353902 10.426023 11.717057 0.116583064 4.8413963 6.8762684 5.5251775 2.339203 14.32774 28.709461 11.805835 3.5417416 3.1837542 -0.038554072 3.7521615 17.936684 5.807969 -5.0354896 -19.5221 -14.45491 -4.323495 13.516395 -0.86108786 -0.7502333 7.3298283 -6.1152134 1.998656 -9.166537 -4.8812313 12.691916 -5.8131676 -24.752615 -17.943783 7.7268915 10.980172 11.046843 2.2788398 4.431508 8.994735 -1.9401652 -3.1714582 4.0015154 19.787806 -0.7264248 -22.61871 -21.01396 -11.465772 -1.5769535 -9.42131 2.1804202 6.8689384 0.5757156 -0.34529716 -2.3514366 -6.166338 -12.873874 6.850979 5.5626826 -14.40299 10.925612 12.296289 22.209099 4.985551 -24.45944 -6.5692487 7.497714 -23.016193 -4.7871246 -3.671029 -1.1136923 -1.4035621 -10.236542 14.151313 3.328451 17.45315 -5.9871554 2.4618456 -0.87877584 -3.527945 11.607409 26.638578 18.500637 -4.8237925 -6.7077827 5.2987456 2.4450433 -11.175683 -9.411257 0.6163258 1.8469582 10.611984 -19.190187 -20.5939 -7.6737366 26.771416 9.879295 9.524489 -12.487207 40.74575 3.4182637 -2.0316198 -34.77898 -0.8851944 -10.99813 13.152016 13.523414	Madecassoside is a triterpenoid saponin that is a trisaccharide derivative of madecassic acid. Isolated from Centella asiatica, it exhibits anti-inflammatory, antioxidant and antirheumatic activities. It has a role as an antioxidant, an anti-inflammatory agent, an antirheumatic drug, a vulnerary and a plant metabolite. It is a pentacyclic triterpenoid, a trisaccharide derivative, a carboxylic ester and a triterpenoid saponin. It derives from a madecassic acid. It derives from a hydride of an ursane.
91826526	8.598602 23.31055 5.190226 -9.463588 6.9982743 -26.033154 -5.3495874 17.2502 1.374335 16.291233 19.382366 -16.764475 1.7618456 9.038983 6.231643 -10.871176 9.813365 2.9511445 -38.673054 14.516077 -20.059168 -18.964588 -18.775854 -21.31445 -18.33085 9.613717 5.877132 22.97466 -9.980774 -17.037575 0.004681699 -1.774518 2.4377801 18.260725 25.058134 11.075982 2.9820027 23.36686 0.45614344 5.4779525 -11.56407 -3.3951476 -5.3600464 -8.58514 -23.10962 2.0285866 6.3749447 1.4354017 -3.0374177 11.035993 23.175056 2.3927846 14.829039 13.914101 18.407818 -8.719438 1.5757085 -0.9540275 -6.801713 -15.543262 4.4725842 -16.421638 10.5566635 22.597887 -2.2421086 -0.4373238 5.9001703 0.9183485 8.225363 0.22148058 2.7302713 6.004202 -23.506056 10.816552 -1.4297708 3.8879764 -19.115978 13.395103 7.1500964 7.6733413 -10.79156 -8.576052 -0.036912158 14.488683 2.3323479 -2.6337917 11.656292 6.1833854 22.00825 -13.955708 -2.3596745 1.2114972 11.984957 2.537734 -6.508535 -1.1030177 14.251323 -2.437886 7.9143295 6.085633 12.391338 10.3736315 -14.642113 -2.0572739 -4.943357 1.6403537 1.8608518 0.7228398 10.090452 25.12112 -19.779394 -2.114021 -17.21691 -5.055566 12.768863 -2.769092 -5.8900094 5.472998 16.244925 18.783392 23.8864 -0.5932402 -23.817003 0.29339102 14.618099 -30.657225 32.04718 20.346136 -4.897699 25.07506 18.492643 -2.8965967 -19.709194 21.083542 30.661207 -2.5384996 9.586132 1.210266 33.212738 18.08048 -4.02111 -4.5697007 6.0001793 18.591564 31.739504 -30.781244 -9.963762 30.884018 -28.580542 3.3777773 15.682486 -0.5249227 -27.86044 6.295835 -8.690331 6.0611486 20.204933 25.570152 31.744463 -12.825212 -20.01757 4.2306232 -23.557888 -12.622952 13.614694 -10.160126 31.419193 17.959885 -17.372787 1.1253288 7.8812895 16.633114 11.340078 -4.6114388 -0.14118254 -4.9762783 31.05176 10.715191 -7.21333 -7.9382544 2.7038777 -1.5471454 -9.474556 -2.027278 19.093073 4.2980237 -3.8933237 -5.044515 4.3446717 2.0496163 16.186253 18.289318 3.211484 -6.397899 -3.0562456 10.174165 5.3246374 -0.86586314 1.0408562 -0.2651419 -8.556492 -9.582298 13.436066 15.784217 3.6680567 -0.3902241 2.8831341 -5.570565 13.003961 11.888054 2.1723568 6.117327 4.343285 -1.8080648 3.2482722 9.707441 -6.8258977 5.795062 16.802586 -3.649887 -5.5739627 -3.522081 -11.175643 10.454326 -25.069603 -7.6646743 -9.614051 1.1671222 -0.65877026 1.4202659 1.1129185 13.341491 -7.800365 -7.42775 -0.20689574 1.5808247 21.979452 -5.4475393 -6.3428593 -8.111272 3.6632938 -1.203172 -0.1724078 -6.8165207 11.847041 1.3563895 1.2257385 -9.409316 -6.0027623 4.61243 17.74114 7.714721 5.1190934 1.7453382 -0.94026935 5.3737264 9.017219 -22.755646 -10.276053 -6.10761 -1.500829 -12.731559 -6.4858947 -4.6870112 8.274679 -2.7483687 11.782788 -0.14236084 13.276025 -7.610425 -3.2064824 3.547684 13.122129 -1.3134127 20.527674 12.793658 -4.895199 -12.63801 4.3110733 -0.7288306 -2.6405673 -3.878042 -10.5038395 0.6129843 16.480337 -6.377223 0.9761176 -7.8319874 13.200992 -0.52591014 17.580296 -2.7863228 16.896679 -5.416103 4.4730973 -18.43086 -0.06163861 9.505051 8.356566 9.240429	(10E,12Z)-hexadecadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10E,12Z)-hexadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (10E,12Z)-hexadecadienoyl-CoA(4-).
24779293	7.2497005 11.79648 4.5852056 -11.963737 6.4644494 -9.476952 -7.0198407 8.2284155 -12.124803 9.20092 18.989109 -14.222112 5.0699334 1.5864476 -0.12982792 -8.917409 -0.30193335 11.494564 -23.079515 1.4869074 -8.103484 -7.5321183 -0.15226454 -20.800303 -10.262104 13.908193 -0.45918196 21.584581 -11.707709 -13.110977 0.5920647 -10.183735 -5.501076 9.895112 19.488565 13.291163 -6.156319 28.192785 -3.1568158 10.847925 -3.8697102 -17.347055 -5.023016 -6.900586 -20.775545 3.2263288 0.9334851 2.642537 -1.9715012 7.923211 17.606647 5.7397118 14.406618 7.7339773 10.975584 -15.526468 0.7936862 -2.1579852 -2.2756214 -9.621912 -1.2813003 -20.727764 3.179906 24.697313 9.842673 3.1600459 1.5730735 -4.910702 10.5059395 -9.994802 1.4455872 -1.7320833 -10.29157 10.753525 -2.364993 6.021119 -7.9648905 14.015812 5.328655 6.080357 -10.857227 -1.0516096 1.5400512 14.043197 2.288038 -0.9461482 7.288806 6.1081257 25.737871 -12.455263 1.8403944 9.698645 14.914222 -5.563418 -4.294864 -0.2871055 6.3942976 -0.71375597 11.610589 13.526848 11.4874325 8.518622 -8.413334 -1.603816 -20.315811 9.17272 3.5498333 -2.7617629 9.523807 21.352139 -12.867065 6.0563636 -21.147007 -4.713557 5.474137 6.5716763 -8.521995 8.485827 12.383376 17.193716 27.12817 3.5055118 -9.847533 0.6128881 11.922722 -39.675255 21.0037 26.657364 -0.6295103 19.270409 22.15154 -15.939608 -9.906739 9.362082 15.7306185 -3.0055256 9.695165 4.1667147 26.907084 4.3087697 -11.796772 2.615652 1.9823092 8.131174 23.556704 -30.058287 -6.112318 24.933546 -18.205875 1.154691 5.9704423 0.34953377 -18.838488 4.0028186 -9.865375 8.8458805 7.1269045 22.272459 31.316036 -3.9791605 -19.392496 9.012528 -11.873186 -13.80421 19.227655 0.17664981 9.14037 20.500767 -10.124352 15.398345 11.581882 19.95938 -1.2893815 3.6420498 -3.6153922 -0.54966044 31.13052 7.993185 -18.93786 -21.280895 1.5455239 5.4668217 -9.751557 -3.6179326 14.470853 7.9666586 -6.7658353 1.7805598 8.748884 14.676499 6.874791 27.378899 -2.751625 -3.0983272 0.9251479 3.719489 4.265393 11.925545 8.503961 4.778194 -12.321089 -1.1069633 6.25975 4.4691176 8.575452 -9.722208 0.9132662 -3.504148 2.9638658 2.1584125 -10.860753 -1.6732961 8.993061 -17.686245 -1.2649319 -1.5110533 -6.6484623 -2.402079 19.301296 -6.751298 -7.374168 14.309346 -11.504868 7.134283 -34.35591 2.6070385 -13.10236 -2.2059247 -8.467103 11.449294 6.8362164 7.0193443 -7.967468 -12.0952635 5.3504066 1.1895866 23.88908 -2.4966497 -12.888543 -2.6614144 -1.5973994 -2.8158913 7.1980033 -7.4921117 6.44842 7.1139913 1.7110465 -2.096651 -5.813412 18.10381 10.652918 2.4376578 1.1084961 1.9484855 4.708282 -5.780251 12.787243 -13.710053 -13.974414 -9.984124 7.6909084 -10.170302 -2.6610649 -10.955894 15.779945 0.2816001 4.7327647 -11.374213 15.144521 -6.6709547 -10.776517 -4.9599276 5.361688 2.8154418 4.3998184 25.286165 -5.391009 -9.045767 15.044346 -8.565596 -7.1700063 -0.8324256 -10.115318 -1.7033396 16.985886 10.021521 5.9342356 -7.279428 11.219272 10.001657 14.871873 6.5961823 12.310961 -3.8425438 12.39 -11.917865 3.270437 4.935824 5.9074936 9.827807	1-hexadecyl-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-34:3 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. It is a phosphatidylcholine O-34:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gamma-linolenic acid.
656825	1.0402794 2.3028922 0.89058626 -5.359097 0.84662986 -4.344463 -1.2905596 3.7857985 -4.501423 1.9648182 4.7886224 -8.12785 1.1565713 -0.97516483 -1.569998 -2.8975327 -1.7280203 3.080741 -7.903694 0.87477595 -4.7216 -3.4070876 0.46052822 -10.353352 -2.4945953 5.168549 0.09826645 6.6587863 -4.415429 -4.142312 0.85540235 -3.7536337 -0.1379536 5.4819894 4.9863276 5.2555475 -4.693035 10.166915 -1.4185115 5.965579 -1.9141649 -5.4165144 -1.3176274 -2.154699 -7.0412607 -1.0503466 -1.8342664 1.851615 -0.21758436 5.663353 5.444571 2.4765592 3.3278217 4.6453047 3.986025 -4.5903115 1.5186787 -1.1697851 0.2970059 -2.6672704 -2.0897162 -8.687015 1.3150721 10.659162 3.6959333 0.86130476 0.1568847 -0.772798 2.7357059 -1.2013185 -0.12205376 -0.78712773 -3.9881043 4.451291 -2.0576563 -0.041831672 -1.6327105 5.072879 0.2232554 2.0841968 -6.323121 -2.1224854 0.19619614 5.5674586 2.2921765 -1.8402897 1.5062854 2.344299 9.85243 -3.3708436 1.4813248 4.41044 4.1227612 0.07155891 0.84801304 0.39770618 0.9383672 -0.5254153 3.5639622 5.017233 4.301785 3.3021507 -4.210489 -1.8291851 -6.1859927 4.0916243 0.7534329 0.84363204 1.8663236 7.1758056 -3.4114332 2.675924 -6.929265 -1.1686313 0.96499443 -0.9961982 -0.26426917 3.527842 4.8220887 6.5538626 8.163135 3.3642583 -5.441213 -0.8329838 2.3130116 -10.562065 6.0884953 8.266092 -0.063301474 3.5647686 8.772978 -4.374289 -4.0759797 4.1963105 5.2255883 -1.4251249 2.8379407 2.838997 11.131874 -0.9265613 -5.693973 1.2776331 -0.4998231 3.6677816 9.495327 -12.030737 -4.2205253 7.479225 -4.9903755 1.8875091 1.9949512 -0.29160413 -5.8053083 2.9388344 -2.9778323 3.5159705 5.4457674 7.379507 10.543814 -0.59301484 -8.184543 1.5363556 -3.7703733 -6.0727553 5.29951 -0.07626826 6.3784485 7.861301 -4.1788487 4.9751816 3.1637304 7.6626277 -0.90544635 1.0301069 -2.0161684 -1.3544081 11.484465 4.9948616 -9.977325 -11.222035 1.9719471 0.2002008 -4.5616446 1.5174139 6.169873 3.738534 -2.5005963 0.4540631 4.7726216 6.724195 2.0384803 9.149844 -1.2659292 -1.476755 -0.5622696 1.0083027 1.0626309 4.677612 3.9936554 0.6750234 -5.9491625 0.21000753 2.5654323 3.3896334 1.0479777 -5.8687625 0.8706496 0.4676013 0.8185211 1.0882561 -3.0515847 -1.2237678 3.260015 -6.7952247 0.9909835 -0.6592798 -6.4878025 -1.0215939 7.232116 -2.8090718 -2.7137277 4.1516743 -4.3722105 4.167887 -14.0549965 1.7360883 -4.108994 1.1434124 -5.669081 5.8978696 0.40619552 2.4750319 -4.9665666 -3.5671043 0.73640275 0.04122276 7.62925 0.10698104 -3.8735635 0.7127241 -0.9330499 -1.7914106 2.5930643 -1.6163721 2.5747607 1.6571362 1.7167244 -2.8361874 -3.9601114 4.3807583 4.3007493 -0.54456496 -1.0036876 2.1948488 0.4335316 -1.857085 4.063461 -5.6272883 -4.505162 -2.3214269 0.5241864 -4.646605 -0.8157253 -3.0426252 4.099241 0.2914213 1.0972695 -4.9476237 5.3286734 -2.6261852 -3.6029165 -3.772445 1.2600764 2.386409 1.7427408 6.8782344 -3.0889583 -3.0916247 5.1563015 -3.124351 -5.4667816 -1.3575227 -2.9727623 -0.7405791 7.223387 2.6629941 1.886627 -0.47395086 4.6576867 3.6939259 7.011375 1.0822824 5.25646 -1.9260559 1.5954646 -6.7075386 3.0492406 -0.8060545 3.5971668 4.9972963	2-methoxyhexadecanoic acid is a long chain fatty acid consisting of hexadecanoic (palmitic) acid carrying a methoxy substituent at position 2; naturally occurring only in the phospholipids of sponges. It derives from a hexadecanoic acid.
72551524	12.730316 28.155157 8.452629 -13.350273 3.6719282 -28.394701 -12.539369 14.654064 -7.531605 22.14082 34.27651 -18.26041 5.331547 10.376739 9.28951 -13.787321 12.104051 7.0461435 -42.131542 14.682615 -19.301092 -16.965675 -16.15085 -24.318415 -23.362074 12.851802 6.757274 29.98289 -12.904479 -20.449955 -0.908643 -8.309831 -3.462032 18.217293 35.96228 16.246222 5.1576185 26.592497 0.30528963 10.007709 -8.620703 -12.3115835 -7.0765433 -9.369621 -24.055288 5.5830874 8.2501335 0.63655823 -8.158923 10.2219095 31.839516 5.8378205 21.497179 15.985845 20.045473 -12.0997715 -0.6681068 0.23141652 -8.330124 -16.536371 6.496416 -20.424046 6.1022415 25.484436 0.9313545 0.9632168 10.120253 1.6541 10.897107 -13.086174 6.5317264 3.407912 -22.632568 7.6941824 -2.8356109 7.7407513 -21.964266 17.247288 12.11429 8.57782 -11.764895 -7.9124603 2.556764 20.53515 4.9962406 -2.8484056 8.430394 5.89397 26.375967 -19.076447 -1.1980909 1.9713916 16.614695 -1.6784835 -11.7345495 -1.6199929 12.887082 -0.2506041 6.599156 8.280858 14.129977 9.204064 -15.752631 -1.718735 -11.280796 4.1114283 0.55245954 -1.4367398 13.784523 28.353237 -23.122107 -3.7927086 -24.791582 -9.654481 13.852472 3.8497667 -14.650534 9.929269 21.676699 22.393528 35.81205 -4.009075 -15.986271 1.1848232 24.40449 -45.57288 38.13671 31.09186 -9.496761 33.342056 22.34698 -10.575171 -21.406277 20.006056 32.552177 -3.856198 12.852607 -1.8403894 35.962765 20.999731 -2.024057 -6.136775 8.879724 20.142496 34.08166 -37.976215 -8.172194 36.702686 -29.780066 -0.70923877 11.819843 -1.4418439 -32.538376 3.5344346 -7.602668 5.79304 13.580712 28.120214 36.65956 -14.667597 -23.54662 10.704826 -19.554901 -15.130615 21.360952 -9.276884 25.59747 23.756725 -20.708445 4.6538982 5.6458507 19.344368 9.43795 -2.1016834 2.023189 -3.3223429 34.229847 10.664326 -5.0409446 -8.5750065 1.191413 3.5198321 -10.842131 -4.4252872 19.014952 1.8445711 -7.512904 -5.80443 7.802981 6.585825 14.806191 23.026518 4.1545596 -4.780166 -2.59959 12.551968 11.031182 -0.5655192 4.433481 2.5404568 -6.6577706 -7.3639126 12.839109 14.738215 7.3658085 -2.101273 3.7091184 -10.737154 16.740627 7.7504063 -3.127571 6.967915 10.036384 -7.340461 4.226137 5.166039 0.5982512 -2.390827 17.830187 -5.37645 -6.9153523 4.306925 -16.04954 9.895844 -33.100704 -3.0076897 -13.882468 -4.5762234 -3.4705677 3.986552 5.2614274 14.864872 -4.757355 -12.784188 5.155614 1.5196182 28.566921 -9.565843 -11.806185 -13.014482 3.7500489 -1.97032 0.72193706 -10.088859 10.4489 6.5212593 -0.65380186 -4.614952 -7.634171 15.871312 23.452148 9.888399 4.9655724 2.0034719 3.414389 0.7600988 16.453213 -20.65368 -15.619386 -11.373803 5.025572 -12.124573 -8.630002 -8.127574 8.4813595 -1.3425984 15.349777 -0.07426542 19.4823 -8.389721 -6.3431077 3.6573434 12.634522 1.7581553 16.774864 20.27471 -0.09386456 -8.465551 10.9061 -2.3278134 -5.623537 2.6009705 -14.018038 4.510446 20.405333 3.0754952 1.3634852 -14.260173 14.567067 5.3450737 19.137156 2.7416618 18.341496 -7.0206704 9.722823 -14.39314 -0.85806954 10.769874 4.770057 7.7470493	(2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA.
5288666	-0.025522597 16.137901 4.7707477 -6.6844845 -10.802161 -24.766338 -0.012085155 -1.1621387 10.204731 5.742687 3.5913794 -5.7702303 -10.524936 5.2381983 1.5453894 2.5197546 11.283862 -4.7585464 -28.66909 17.636415 -7.6980095 -24.117504 -16.407177 -7.5904846 -7.75406 5.5425467 6.979469 11.657653 0.7667376 -9.482722 5.7636547 -10.500476 -0.470216 13.580256 19.44677 3.731708 -5.787912 14.99787 -3.0273623 1.2480907 -15.787748 10.600458 7.712142 -2.831029 -6.1673856 -1.3818703 -2.8620732 10.078859 -10.291637 20.431206 11.271519 -4.0205092 8.154306 3.6892288 8.652554 7.6199093 -1.5858039 18.674652 -2.90023 -3.4791636 10.345241 -11.86147 3.5115275 20.865831 -9.8909855 -4.736535 11.901484 4.56836 1.764778 -6.7459598 -1.1333021 5.8917556 -13.958923 1.2105603 1.8758502 -3.5274277 -12.6078615 15.707992 2.4473336 8.556409 -12.964365 -11.54355 -2.90466 6.28339 9.24219 -9.563955 9.136286 4.5737104 14.58159 -1.1076201 2.452365 -3.5612514 -3.7253885 5.180524 -1.3097653 7.124953 8.391453 0.17045176 -7.431546 -6.2646284 13.279907 -5.3203235 -16.954163 -5.7207646 9.769937 4.205324 -6.8227644 4.4713144 -0.8309653 9.217396 -8.386258 3.1901236 3.9116523 -2.7437708 22.11149 -11.112293 -7.8157454 7.490409 12.7728615 9.076281 4.317425 6.312781 -18.212595 -4.936928 9.98816 -18.261686 13.860085 17.403938 -14.2092 9.441862 -0.60440344 9.497724 -23.520271 16.566328 29.88822 0.05181484 3.5940616 -0.8121973 28.340393 14.433467 -7.7835536 -1.456434 3.7277665 8.553722 23.045294 -19.293411 -11.145032 18.86066 -9.325398 2.0389526 1.7215705 9.301201 -16.010822 4.18863 6.317307 9.352897 25.349916 16.103764 19.178753 -7.1182146 -19.248322 -4.4381514 -10.51698 -1.6392931 -0.025789082 -5.2688494 34.50849 4.4600425 -14.754384 0.95738196 7.406491 9.862544 12.419421 -6.496534 -6.6360745 4.699069 25.132235 21.005384 -7.3828835 -1.3764771 -10.536545 -4.879033 -16.931103 7.3153715 5.5179687 1.9261309 1.5743775 -3.2414374 9.462906 1.4725077 13.342165 10.193956 5.2951603 3.0812085 2.8774061 10.482034 13.591328 3.512337 6.367752 0.22453728 -0.23706597 5.1628833 8.656602 16.453432 8.812192 -1.8652316 5.344783 -4.831655 3.4933233 10.289637 9.313394 -0.77869886 -10.000298 -4.123966 1.9993433 5.7982106 -4.969679 -2.1122272 10.511539 -2.0446749 0.9277337 0.9391427 -4.456404 17.747824 -14.911436 -10.422004 -10.022908 12.399423 -0.61201525 9.457148 4.1328745 5.5630517 1.5336605 -0.49626926 2.9212298 -2.9414878 9.99714 4.297609 -19.412777 -15.899062 -0.16031493 -1.9112375 -5.4304643 0.47122502 11.923178 -4.3974986 -3.3522916 -4.441588 -7.018315 -2.4070625 11.835297 4.686985 -7.120909 8.383161 6.999559 6.696172 4.443288 -15.302385 -3.5042267 4.7970376 -11.149594 -8.889355 4.5257397 1.5836805 2.6778002 -5.8233533 11.006173 1.7534177 12.104558 -8.040479 2.882019 4.841996 -6.04265 4.1010356 19.530458 18.107006 -3.226119 -5.913364 1.7464767 4.737335 -3.072226 0.39761522 2.701116 1.7672013 10.620833 -10.452103 -11.843309 -0.7476731 14.068783 1.6828374 11.039072 -16.537432 28.405031 -5.2552238 -2.428736 -25.340115 -3.2554758 -9.290419 14.866781 10.902135	Alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo is a trisaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages. It has a role as an epitope.
2352168	-2.6783156 8.018419 -1.3555524 -5.214911 3.423378 -8.209639 -8.030876 5.3156757 -6.411607 2.9249432 6.073806 -5.175097 1.919543 4.8137617 4.7691336 -2.9302654 0.5288973 0.9210556 -9.30497 5.3879933 -6.973939 -1.0495822 -1.3981124 -8.751014 -0.028234392 -0.9318651 -0.7187576 6.7234263 -2.440362 -5.9431653 -0.8547672 -1.2305659 3.3898273 2.6429272 -1.9213778 5.7667613 4.973045 3.3267972 -0.019434154 1.3910481 -4.630965 3.7537043 2.0209851 -3.9187088 -4.262824 -5.2343802 8.465508 -4.0257154 -1.9188023 3.0893462 9.287072 1.5616946 4.394736 2.9911594 -1.7367717 -3.1661305 -2.3136735 -6.3001027 -6.7880297 0.20506094 -0.40546933 -0.009240791 0.3007979 1.0759257 -1.348557 3.154884 -1.6850199 -1.8824837 -1.9056516 4.2403493 -1.0051509 3.9818504 -3.718216 2.7139435 -3.5177908 -0.037359856 -5.0822587 4.7915816 4.4050407 7.302334 2.8732715 -4.1753597 2.3940585 -0.39448193 -3.1465957 -2.4453661 2.662539 -3.2380002 7.5890603 -0.90526015 -2.4635441 -8.282847 0.0068388106 2.4855068 1.6339481 -0.18349636 0.037113562 -1.4027063 -7.6681232 -0.45455083 -3.6014178 -1.8695798 -5.33787 -3.2492347 3.9513862 1.2284997 1.281364 -6.38441 1.3652819 3.069884 -1.9104472 -6.8333826 -6.1837792 -2.7864144 6.3844056 -4.5720224 5.8451333 3.0997381 0.1883623 4.9478416 1.2544732 -2.5368588 -5.647003 -0.97941005 10.127331 -7.4369626 6.1325407 6.2766013 1.7459335 1.1391914 7.5045404 1.5008526 -8.013479 3.4144444 5.8454943 3.8141026 -4.5989943 -7.6037707 0.8815701 4.8308187 -1.294956 0.19304505 0.21695311 5.1747584 11.432905 -8.63687 -0.39193803 1.5556445 -8.052476 2.8102548 12.483599 -6.4971223 -12.152556 2.5217695 -1.6300793 -0.88907313 4.1575575 -0.64866763 2.5589757 -9.639438 -1.5347804 -2.3435805 -5.1322 -2.7746909 6.5041447 -3.8667018 12.12214 4.4121 -4.0624704 -4.822361 -1.050253 -4.335298 7.979146 -0.9778266 4.8891387 -6.1288433 4.247954 -1.4583471 -8.157541 -1.7142925 9.90299 -0.19323413 -4.9085703 -0.77800244 5.240691 1.7798828 -7.781508 3.0066655 -3.5346065 -0.1295567 9.66799 -3.8719049 -1.4972987 -3.5260742 -7.1316175 -3.7916515 3.289081 0.8104921 -0.63761055 -1.3054411 0.18720949 -12.070929 1.9424721 4.2773333 0.29549664 1.6544988 1.2684653 -1.3457828 8.279876 4.3259263 -1.8260162 8.499972 3.56102 2.8169274 6.05444 3.206358 -5.101613 3.952002 -0.33962905 -4.1355405 4.1310287 -10.6023245 -8.960559 -3.6845794 -8.353635 1.9499992 8.508403 -1.8563938 1.1590803 -3.3324032 0.2465549 10.726716 1.1747774 -3.776492 -2.8095906 0.82856184 -3.1296597 -0.088998735 2.128321 0.23431864 0.9702567 -4.5166063 -3.486451 0.10834816 -0.9760712 -4.088531 4.6222143 -0.905051 -6.1427555 3.6653118 2.5414522 7.130578 6.247275 -2.203502 -7.0295796 0.54803175 4.849812 -5.6879187 0.48880723 -6.8613544 -2.5456817 -3.4513593 -6.530317 3.3521442 -6.988791 -2.3712153 -3.7731361 3.066861 1.0674276 5.112417 1.9777617 -1.5989815 3.151605 9.020007 13.156998 -6.914089 3.7944288 5.5162773 -0.37227356 0.29725415 -7.265654 -9.443269 -5.8079066 8.344779 4.2101164 -2.6814923 6.2940607 -1.9921236 4.286221 -2.916078 3.8186498 2.3897245 6.6917624 -2.6390977 2.4120667 -5.09317 1.8752371 1.6924515 0.6766085 5.5776	4-phenoxy-N-(pyridin-2-ylmethyl)benzamide is a member of the class of benzamides obtained by formal condensation of the carboxy group of 4-phenoxybenzoic acid with the amino group of (pyridin-2-yl)methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, an aromatic ether and a member of pyridines.
53262380	-6.649106 13.7857 7.624655 -1.5806621 1.0954952 -40.204914 5.054817 -1.4705794 24.330166 9.222525 -0.8589281 -9.833601 -19.931372 13.272531 10.751311 -5.4541755 11.331159 -18.444376 -48.430965 22.878668 -12.055353 -31.311316 -22.805265 -9.795499 -17.855844 4.4683 5.3040547 12.715075 3.430873 -12.52973 5.358585 -4.089489 5.842839 17.989168 34.52709 0.13642532 -10.844268 20.887972 4.76064 0.34346026 -22.047173 8.596902 -4.124968 1.8846905 -6.1412005 -0.50810444 -2.1964335 14.639994 -1.9229002 43.15196 14.699846 -6.6017118 21.036463 3.0470545 31.736471 0.47531396 -8.286309 20.642939 -7.8434877 -4.4339466 9.234781 -14.677835 2.4708667 11.184444 -13.066187 0.23345718 9.600799 8.646891 -1.4394275 -15.450921 1.3780364 9.251206 -22.341736 8.802109 -0.26299247 -14.0366745 -35.570225 22.491047 -1.0527208 5.2429094 -20.427994 -14.481801 -11.382968 6.4159245 11.852048 -5.2221737 18.15851 4.9346576 16.458574 -6.744341 -3.11086 -0.04908518 -1.0191402 7.7525 -4.3279386 -9.726675 17.40267 6.1352587 0.78219455 -7.871675 20.217218 -2.3692517 -27.99586 -1.0726666 18.922909 8.46708 -3.3552918 2.3862002 3.0976725 10.713764 -15.728005 12.889456 7.604897 -3.9335515 29.624722 -19.891142 -8.21706 11.357222 20.78596 16.525948 18.689613 7.255621 -22.578138 -7.59912 14.076594 -39.853912 33.93995 16.327251 -25.661173 16.64059 -0.02764542 8.989419 -26.427551 34.818954 42.938427 9.047664 9.941489 -7.455597 32.409294 28.360626 -16.94545 -0.79765964 7.2326107 9.1634865 44.42794 -15.637905 -15.755955 33.304653 -26.300104 4.107705 17.287048 8.739907 -19.759094 8.736036 0.26086694 10.690556 37.687122 20.246696 40.468845 -9.34596 -37.874195 2.2032304 -18.123278 -1.042182 11.974853 -5.352359 56.5149 16.301888 -23.38791 -0.39631653 16.54483 23.488659 16.54855 -3.9298089 -6.8953266 0.60500145 26.560932 26.544361 -6.6467495 -4.660989 -22.008736 4.619781 -20.0563 0.68043876 1.7543048 -7.872583 5.3033943 -15.996403 7.510135 -1.6644866 13.563231 10.883196 5.468863 13.766563 2.1494744 14.323459 3.8713953 1.972478 4.6653185 5.0335526 1.8416052 -3.2829463 11.2149105 28.007782 10.4962015 -1.7858925 -4.451981 1.6903435 -0.84597087 16.139894 4.0594 -5.665985 -15.262364 -8.152086 -10.633333 17.326294 -4.268468 0.45817703 9.437687 -11.936216 -4.549184 -1.3191705 -1.6412674 19.549627 -8.657173 -19.42793 -19.665215 6.9569554 8.992059 10.520373 -0.18269852 5.2509904 5.1626096 2.8509932 -4.931424 3.0223064 21.339266 -2.066021 -28.674772 -12.850875 -6.401208 -2.0142899 -1.1562746 -5.5032015 16.971687 5.133745 3.837857 -14.360367 -5.6350226 -4.9163647 7.4638505 6.8433366 -13.285784 12.220233 12.916808 16.838434 0.49751693 -29.577702 -12.660639 8.252193 -14.698463 -12.9969015 4.709913 -3.0023599 4.0312243 -7.93813 14.119365 11.951345 21.310509 -4.6029415 2.3987567 0.27201572 2.8590488 2.3234107 30.829811 27.804115 -3.827149 -13.643512 14.997555 13.679927 -0.149593 -5.5427084 5.33764 1.4464388 20.011003 -18.410559 -12.104473 -8.047878 25.117264 7.0186567 10.653305 -12.755215 35.316216 -3.8528023 8.4998865 -31.160023 -5.4051914 -7.8044086 16.955606 7.738466	Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galctose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
448799	4.5961614 8.596301 -6.4215612 -2.4622922 -5.361893 -6.9759984 -6.134765 1.099035 2.576067 7.549402 4.769403 -5.4713764 -3.5501397 15.885496 2.1279624 -2.834823 11.435885 -1.1172125 -16.085325 5.792074 -3.4300551 -12.699832 -7.76501 -1.5831211 -10.275386 1.9227133 0.19278485 13.448682 0.10078609 -6.977413 3.0865276 1.5120386 2.0736833 9.647386 15.358811 0.7514809 -0.8733051 3.9413345 -3.9329665 -4.3211637 -4.551932 6.984108 6.844936 -3.3231983 -3.8929977 -4.6342564 4.891531 -2.8562481 0.8232282 6.574537 7.438997 -4.4151435 8.514447 1.9422904 4.548208 6.322873 -2.6900775 2.160225 -3.953023 -1.2675947 6.5034065 -5.8619905 -1.7076514 12.458549 -6.9478145 -1.5849644 4.0949883 9.091948 0.94098914 -5.4674983 -2.164435 5.3943663 -10.395143 -2.1151624 2.3242083 -4.947241 -10.018968 11.534622 6.235096 6.6018176 -6.519123 -3.9982462 2.2364562 8.287491 2.4136167 -4.262521 4.8037486 -6.118914 12.617538 -7.1844044 -2.8241956 -2.7645535 -1.3124084 2.633499 -4.513605 3.7435448 2.4656606 2.6032205 -1.536714 -3.8646157 4.1917615 -13.232032 -10.851614 -1.6841819 10.281835 5.7219043 -4.4222965 -5.8979497 -3.5692189 5.95381 -6.509849 1.4364767 -1.0576468 -5.094288 9.326552 -8.79301 1.1545987 1.8624119 7.8420124 10.144603 5.372328 -0.26070112 -4.165291 -2.1238432 10.617741 -16.49854 17.208786 3.0034723 -6.887668 11.12991 3.9608386 2.8209667 -14.06522 7.3561554 18.328941 1.6944044 5.295962 2.6181188 8.161562 13.401392 -4.3862634 -2.0140493 -2.073123 5.665885 7.053747 -5.939918 -7.826163 10.540406 -12.158909 -0.12634635 1.7298933 -2.0387552 -12.956616 4.23866 1.90683 -5.008731 9.512991 5.2003965 8.223978 -11.589493 -9.744003 2.4602935 -8.40485 -3.7948112 -3.7203264 -3.162023 16.89343 8.961993 -6.8762584 -5.0862403 0.6762148 6.6045785 5.4708667 1.3562187 -4.3432565 -3.8773477 1.6042359 8.645983 -0.5209984 4.16993 -1.9945487 2.4921513 -8.869843 -2.4882271 3.7175195 -3.9217575 -4.555883 0.5441501 2.4757142 -0.6551032 9.995577 4.442789 3.2709403 -2.0094395 2.6854162 0.35481042 4.3220315 -2.5178986 1.5107533 4.025924 4.8607383 -3.3233984 4.2326636 11.543201 3.3285089 3.9731145 1.8200306 -4.071812 5.06063 3.9662623 3.811245 2.4341605 -0.7065804 -3.5198314 2.1271143 6.0731783 2.8194175 -0.8466679 -1.7678071 -2.4386737 3.6277432 -9.001374 -4.0826387 -0.07831498 -4.49504 -5.761955 -2.685478 -2.515823 0.40501815 1.0925322 0.8280414 1.99666 5.8992696 -2.0693157 -0.4074801 1.867567 3.3090153 -0.5864677 -2.638493 -8.651895 -3.7755525 -6.8281054 -7.629837 0.6806696 -1.4139831 0.18271534 3.550129 1.9307595 -3.4492862 -6.379776 6.335653 4.575666 -1.2236406 4.9143944 1.2352053 7.462334 7.8183727 -6.4996457 -2.191701 -2.820799 -9.083087 -1.6496614 -8.3885765 1.6192083 -7.0598884 -2.0395072 2.0651453 0.44145918 6.2138543 2.8314497 -0.99067926 -1.8679931 1.6741012 5.0282226 9.035946 -1.3968287 1.0784912 1.4544468 -1.7252201 -2.19877 -11.9101305 -2.9861503 -0.88672316 5.8726554 1.4205035 -8.101288 -9.163328 -2.5298166 10.242385 3.980492 2.0001109 -3.7694786 14.9348345 -0.2188683 -2.4332893 -15.701693 2.4350028 -1.5661011 -0.09834282 6.496879	Epothilone A is an epithilone that is epothilone C in which the double bond in the macrocyclic lactone ring has been oxidised to the corresponding epoxide (the 13R,14S diastereoisomer). It has a role as an antineoplastic agent, a tubulin modulator, a metabolite and a microtubule-stabilising agent. It is an epoxide and an epothilone.
8794	-0.9555606 2.098612 -0.51459897 -0.5892991 1.010881 -2.053895 -4.7780704 0.33407697 -2.7859778 1.6384553 1.222751 -1.1838158 1.1727993 1.5955881 0.45586842 -1.7460389 1.7384293 1.4256206 -4.2824516 1.4823763 -0.14481905 1.4335197 -0.47964668 -3.1571307 -0.07823931 -0.48257798 -0.9010374 2.6691551 -1.0702704 -2.6309292 -0.78148144 -0.6382901 0.35678053 0.62983966 0.65699726 0.62271446 1.6317043 1.2420549 0.5500026 -0.9043967 -1.3255749 0.33945233 1.3844644 -1.3918796 -2.9467225 -1.8551526 2.965439 -1.1570851 -0.9995591 -0.1448062 3.6817558 0.9552176 0.9894834 1.4812498 -3.0417259 -1.4505303 -0.5056353 -2.501976 -2.0369763 -0.61307585 -1.2524191 -0.37564373 -0.06991422 2.0940266 0.44060326 1.7706323 -1.2232561 -1.0485474 -0.9149033 2.1347573 -0.33027658 2.437109 -1.7114589 0.44319627 -2.3922782 0.25778687 -0.8758789 1.5125691 1.4847108 3.4385147 1.4939189 -0.4565704 0.3588324 2.4077718 -2.5838096 -1.162827 2.1342838 -1.6546779 3.3284502 0.23111516 -0.61519355 -3.8900597 -0.6751993 0.3036139 0.8629943 -0.046238318 -0.49143198 -0.48518622 -3.1327474 0.7490642 -0.012932628 0.026451632 -1.061323 -0.83837104 0.23374209 1.5323312 1.6134956 -1.352011 0.25080943 1.1641576 -0.19377549 -2.252433 -2.4475162 -2.2595212 2.2554383 -1.421035 2.025203 1.2350653 -0.13744022 2.1392374 0.53783774 -1.5883104 -1.64922 -0.045569047 3.572458 -2.8391204 1.7033702 2.1413019 1.4588759 0.2879569 2.7316675 -1.0120833 -2.4362803 0.67621225 2.0708299 0.5455762 -1.7772115 -2.8717382 -0.23338957 1.2430832 -0.982672 0.7937757 2.2676964 1.3883331 4.5618973 -2.9157646 -1.5526607 1.0021707 -3.634372 0.9743151 4.0343943 -3.35508 -3.5242586 1.208038 -0.3023895 0.51119524 -0.21505888 0.56944156 0.017460387 -2.0532165 -0.11153796 -0.38040385 -0.8700999 -0.44748035 2.00725 -1.2101554 4.7236476 1.5831894 0.07645342 -2.0483303 -1.6245232 -0.75885844 3.510115 -1.469228 2.530924 -2.793155 2.8257542 -1.4662753 -4.840912 -1.6910009 3.9870036 0.21643516 -0.7761021 -1.1380675 2.2893357 1.0475436 -3.6039314 1.010439 -0.5479431 0.31701607 4.519059 -1.0700501 -1.7598338 -2.024045 -2.2420268 -1.0068884 1.1453569 1.2755811 1.3319252 -0.46301624 0.76152045 -4.044812 0.86570066 0.2500611 0.49094766 -0.77781564 0.11481166 -1.0423576 2.6577094 0.5551956 -0.72301465 4.3755884 1.0283839 0.14551416 2.9887269 1.1057729 -2.4224834 2.4995818 0.8772078 -1.1226503 1.7142634 -3.319062 -2.0503643 -2.0449164 -3.4611962 1.6691611 2.0735097 -1.2538936 -0.13708204 0.069601506 -0.031934842 4.4545383 0.17594174 -0.037848793 -1.410007 0.44194335 -1.5882306 0.0482359 0.37888014 -0.49675432 0.92223847 -2.9195197 -0.5448582 -0.17136344 -0.62496656 -1.2142612 1.4623607 -0.90577155 -2.9119103 2.2368934 0.34126103 2.89578 2.9212499 -0.63328487 -1.4500439 0.11430684 2.2113385 -3.3653295 0.68427426 -3.1690729 -1.0665597 -0.68459266 -3.1879985 -0.66770315 -1.5686519 -1.6891742 0.3391664 1.2293844 0.959726 1.0802301 1.0464481 -0.9958263 0.8805271 5.4223075 5.2432 -1.6806332 1.3999391 4.1360264 -0.31817096 -0.80276823 -3.4690995 -4.8078666 -4.407411 2.3205214 1.7827653 -0.0054653324 2.1602259 -0.9837463 1.8841308 0.069801226 1.9713812 1.8520343 3.0437624 -0.48073697 1.0605546 -2.265074 0.28923824 1.4149431 1.2125539 2.5644743	Phenylacetonitrile is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group. It has a role as a pheromone and an animal metabolite. It is a nitrile and a member of benzenes. It derives from an acetonitrile.
6440613	4.29221 6.651801 -1.7352909 -5.358499 -9.352544 -11.294558 -9.586607 -0.057724535 5.381915 8.145104 11.415223 -5.1222377 1.7783308 9.049902 2.8907437 -0.8769105 11.295579 -1.1439146 -16.781656 4.8466563 -1.0247632 -15.673413 -12.215516 -3.1809003 -11.586789 -4.0662456 1.3088268 19.67398 -0.4149699 -8.588142 2.9203727 -4.2515197 -3.1957872 6.481324 13.941878 0.48623 -0.062466472 9.272116 0.4722789 -2.3189054 -4.8461413 7.3057537 9.371382 -7.3209023 -1.7408595 -7.839868 -0.6661687 -0.28631335 -1.2626309 8.017088 13.119023 -7.197939 5.6638436 2.3900626 6.1175766 5.1785884 -4.2923393 4.5100026 -2.8052328 -1.4033983 5.6097775 -8.010329 -2.9230242 18.295996 -5.4388275 2.7166986 7.94784 1.0463616 7.2967052 -0.20911658 -3.187074 4.1887865 -12.104078 2.339695 0.4013483 -1.2555577 -12.619144 16.265465 4.711241 9.997751 -10.041824 -1.794715 2.4337785 11.463435 1.594353 -10.81382 6.265984 -4.265273 20.590126 -5.1703844 0.069906645 -0.16378586 -2.254586 3.6322472 -7.7266345 3.116468 5.5875216 1.5471731 -3.2034683 -5.361718 6.934736 -10.992144 -12.122889 -4.926228 4.4788165 5.541563 -4.3735166 -13.134132 -4.3104286 11.548526 -5.4355073 0.317927 -2.4889607 -2.0391686 11.204044 -5.1582365 -3.0580063 3.693544 8.603214 9.291009 1.6621128 1.7864382 -2.3739529 -1.9128877 7.1107783 -18.830845 16.3219 8.311144 -2.5184095 10.875528 5.5711126 3.7726617 -15.062368 9.8770075 16.437687 4.690509 2.6910088 4.2538447 16.164747 10.984424 -2.8296392 0.31903112 -4.0625668 4.2343917 5.9790716 -17.46684 -5.6804004 7.067222 -8.187149 -2.6682534 -4.7987056 1.8756373 -13.507479 5.486871 6.6552243 0.34395492 9.091836 9.257058 12.71597 -6.8442307 -13.448885 3.9848676 -3.1860528 -9.193661 -6.447849 -2.4665022 18.868921 9.904965 -14.918612 -0.26079693 4.804687 12.731223 1.1907353 5.630347 -8.0079565 -4.467901 5.7851825 11.432052 -4.204323 -2.3294497 -3.1982098 3.4886084 -14.93027 -1.0420773 2.3222933 0.2838058 -9.848445 4.995869 3.134319 2.485515 8.6856165 8.966714 3.5712633 -3.2812188 6.8242416 -0.86276984 13.014565 -0.42435372 2.584577 6.8688965 -1.7670808 0.82169306 3.0085154 12.122669 2.9851365 1.8586154 8.455857 0.32367712 5.379719 7.387228 2.4994862 -3.7351997 -1.6964624 -10.904995 1.1589212 5.2243404 -1.1166807 -3.9066353 3.209149 5.785959 4.0989013 -1.2400045 -6.420369 4.2408447 -5.3385987 -4.652224 -3.7198403 4.747117 2.445365 6.857294 3.2760684 3.7883873 3.8643246 -4.9663477 4.133029 5.280811 3.5249233 -1.6102549 -8.591142 -9.332255 -4.6569366 3.4390898 -5.939371 0.9177237 -2.3976746 -5.8557334 -1.4931462 2.4562802 -8.666634 -7.093041 4.7800026 2.3844643 -2.783091 1.7985414 -0.9747975 4.6000524 1.4360175 -4.7730145 2.4256787 1.9485201 -5.5056286 -3.0590794 -3.0555708 -2.4203851 -3.863134 -1.5305256 -0.082938656 0.58896214 6.0558524 -3.5892036 -0.2304616 -4.8674164 -0.5448335 9.740817 9.554446 -1.6148105 -3.70093 0.14844257 -3.067649 -2.2309048 -14.917847 -1.5761113 -3.5646029 5.1275067 2.0196874 -5.875556 -6.9913945 -2.4700897 7.9138665 4.30598 8.745105 0.9707403 15.287782 0.68468636 -3.0506384 -18.139723 1.985889 -2.9750376 2.7310116 9.49337	Ajugamarin A1 is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone and a spiro-epoxide.
56927810	8.274058 4.661012 -2.5701277 -3.4891543 -5.4454303 0.15732439 -6.6102257 0.41948724 2.9731338 9.338622 10.26651 -10.593769 -2.1614277 18.562658 4.8940387 -1.084983 16.39935 -2.9183717 -9.240969 4.648468 -2.893084 -14.127671 -9.209861 -0.32131323 -9.182631 6.010131 0.25081858 18.55297 -1.0939451 -10.21167 2.5298712 2.5225277 -2.5498939 8.065676 12.953017 0.34543726 -1.7375271 5.6383467 -6.798073 -0.73284453 -6.932381 4.6157994 18.627333 -5.86363 -3.5201182 -1.6204988 1.9805611 -1.6331356 -0.953815 5.2309904 6.7931795 -8.490339 4.84505 0.8499733 2.0859928 10.426272 0.14678365 7.601477 -1.4362006 -0.09423134 9.290911 -8.5482235 -4.976403 14.922333 -4.445312 -5.221235 1.4122345 6.6336937 1.1090176 -5.5360646 -5.043676 0.51887757 -9.746558 -4.156861 5.821988 -5.041697 0.3406726 12.419776 6.5218954 6.332138 -3.2420123 -2.3707159 0.39713362 9.945166 2.776583 -4.248612 3.7301414 -7.618956 13.741928 -5.8825793 3.6619358 -0.21253017 -2.5652769 1.5608087 -0.40533727 7.0188007 0.48392347 5.4507165 -7.475802 -2.5712438 1.9144596 -15.317476 -7.159248 2.304824 5.796867 6.9673486 -6.3581166 -11.619077 -2.7734542 9.968037 -8.711091 8.098155 0.67659223 -3.390848 8.048051 -7.0636754 1.7832152 -3.5890017 6.303419 11.966766 4.5238543 5.213926 -2.6750174 -2.2507544 10.312301 -15.030438 11.026878 1.4786378 -3.1005592 10.938925 2.871879 1.2846444 -12.4234 1.7490991 11.231853 6.3540955 3.908669 5.265185 13.021631 11.682029 -8.483863 -0.08276154 -0.62959754 5.169545 1.8155704 -10.38941 -9.020448 6.092608 -5.994367 -0.10688805 -7.275943 -3.2591867 -10.741876 3.2297568 5.7948084 -2.6368864 5.183485 7.789097 9.101158 -7.3629484 -5.5083127 3.4426148 -6.8540173 -4.8780627 -11.932626 1.9236715 8.761585 4.147595 -6.716949 -3.7875607 2.5653477 7.5246816 -0.024407491 2.449076 -4.645342 -4.2587867 -2.865298 9.308867 -1.469053 2.4376228 -3.8205905 5.538229 -8.581379 -1.9029572 5.5971093 -0.9503814 -8.660293 3.7011867 2.2835186 2.5360844 8.964412 6.675777 3.8714213 -7.8023458 4.8943872 0.013904378 5.746912 -3.4534185 3.119515 4.140272 2.9532952 2.331018 5.4182725 10.286846 1.6216857 3.8566363 6.625569 -2.274472 4.3590755 6.1125593 1.0063425 0.8975558 -6.392773 -7.8996763 3.1967955 0.6731087 0.52143943 -1.9446371 1.5310857 2.042909 7.0571046 -6.5489783 -7.53645 -0.3559547 -1.9211491 -10.660026 -1.4326415 1.1924441 2.1809537 6.0591216 -0.44431174 2.6564798 4.970294 -7.952252 2.6731024 3.422268 5.612652 -1.2714486 -1.7435246 -12.923187 -5.6325784 0.33130106 -7.520444 2.6879308 -8.1638565 -2.5879364 0.6387452 8.185231 -4.006639 -6.070714 1.0247394 3.4034586 -2.4410331 1.145923 0.7812618 10.340974 7.192974 -5.3839087 2.3309157 -3.4169912 -10.00634 1.4409109 -9.020279 0.14391795 -6.320618 -4.223231 3.6759324 -1.1091995 4.7368493 -2.9259892 0.061431825 -0.98644066 -3.023046 12.134426 5.6851816 -3.361849 -2.1518238 3.4364843 -2.3374267 -7.2900944 -13.25612 -3.5042584 -1.4286972 0.0966118 0.20700127 -6.759836 -12.783986 0.7531847 11.446478 5.534971 4.794884 -0.87822413 15.285844 5.160829 -5.632141 -16.066408 2.8000627 -2.35426 0.6610731 8.824595	Beta-seco-amyrin is a triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group. It is a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes.
656664	2.1229424 6.048968 -2.1575563 -1.5218011 -0.56261855 -6.266428 -7.2794695 2.56556 -0.59588116 2.5051205 2.5204103 -3.163347 0.4133811 7.752469 1.5838456 0.64050597 6.8993907 1.4340473 -7.264395 7.4009852 -4.159093 -0.66740334 -2.8219848 -4.155709 -3.529905 -2.9078975 -0.43486688 8.793 -2.3570528 -3.3649945 -1.0631528 0.028500319 1.5445944 3.1835608 4.712658 0.47205475 2.1172805 3.2104537 -1.8960315 0.006912641 -3.1713111 3.8910527 3.743051 -0.2521809 -1.762977 -2.2965262 4.994586 -1.4667476 0.25787327 3.0222337 4.755364 -2.8133106 3.2692785 -0.1546259 -0.9037709 -2.4424043 -2.3492148 -2.4478006 -5.79563 -0.29070085 0.7279035 -0.9497347 -1.2600198 5.7598124 -3.370698 1.9891337 -2.510104 1.7996436 1.2134292 -0.40458187 -2.7634933 4.781452 -2.7023675 0.114990786 -0.5660321 -1.8742028 -6.2422605 6.63729 4.963868 8.139731 -0.83770984 -1.5358443 1.061649 5.28701 -2.0091145 -4.4097896 3.8091059 -3.069263 8.874354 -4.2985992 -0.7168814 -2.8632514 -1.7580823 2.668773 -2.0853643 2.7931886 -1.7926888 -1.8800477 -5.1533055 -2.1519208 -2.1510034 -4.4516907 -6.73109 -2.2318008 5.961538 1.0721341 -0.5885505 -7.4551916 -4.1012774 5.209619 -0.9287472 -3.757236 0.6338397 -0.53480744 8.521443 -6.2644672 3.0609858 3.325605 4.472376 4.718512 1.1202363 -1.3174052 -5.5024037 -0.49898434 7.096535 -7.803708 8.209488 4.018218 -0.083330706 3.8755543 6.1139507 0.38183507 -9.265689 5.6832867 7.1895404 2.4240227 1.0910939 -3.8592305 1.0256481 8.474109 -2.9497275 -0.25092137 -0.2254819 2.634739 7.9987392 -2.6724408 -3.1420467 5.5913277 -5.837471 3.6914558 5.3953853 -0.7049192 -9.168995 -0.4894573 0.13187395 -1.5078669 5.2659545 1.5653915 3.6641617 -5.716558 -5.6445417 -0.68142915 -6.9127235 -2.543045 -1.7332098 -6.316054 10.155465 4.12656 -4.504258 -3.5480456 -2.2634475 -0.84787774 5.6475754 0.36238676 2.2294579 -1.8997868 0.8231427 4.805247 -2.7108667 0.93210924 6.543661 0.12708533 -2.8067026 -0.48326945 5.0256405 -3.1408265 -3.633588 0.9724014 -1.2055924 1.3791696 9.066876 0.48937747 0.6241913 -2.4882243 -3.3186412 1.1544151 3.411182 -0.27026236 -0.99749345 2.3297577 3.7193816 -6.5103755 3.1361725 2.319741 2.7082794 4.8067517 3.090067 -0.6053901 4.0432186 6.548408 0.30532336 3.3389523 -1.6123766 0.6470663 4.280624 3.1236734 -0.7494418 -1.2789022 -3.4580665 -2.5889583 3.3035963 -7.1771536 -4.397155 -3.3757126 -5.5061274 -1.7818443 -0.31279528 -2.647935 2.086851 -0.33584765 0.850334 3.276804 3.2623777 0.34684426 -1.1348971 2.3957007 1.7768724 1.616762 0.013421027 -0.565161 -1.0476673 -6.3316436 -3.9594498 1.1801145 -2.000593 -3.1773283 2.0225327 2.6298668 -4.1099896 -0.11537063 3.2399395 4.3995695 2.2378883 -2.0813804 -4.228815 3.7520163 3.7539933 -8.279524 2.227739 -2.8051987 -2.5990422 0.33598697 -5.5149417 -0.4734609 -7.2431736 -2.7217474 -1.7902484 -0.28904346 2.7971168 3.469151 1.5805565 -2.420288 0.23575622 7.240726 9.929721 -4.5433507 1.9610363 -1.6228167 -3.0842402 -3.9853919 -5.698543 -6.9141755 -4.335638 4.1141524 0.40293264 -6.918605 0.048738807 -2.607756 3.2385368 -1.5906323 1.2987729 -1.3876662 9.621899 -2.9879537 1.081899 -6.2981873 0.57309693 -0.7642991 0.72812235 4.4823084	Tropisetron hydrochloride is a hydrochloride obtained by combining equimolar amounts of tropisetron and hydrogen chloride. It has a role as an anti-inflammatory agent, an antiemetic, an apoptosis inhibitor, an immunomodulator, a neuroprotective agent, a nicotinic acetylcholine receptor agonist, a serotonergic antagonist and a trypanocidal drug. It contains a tropisetron(1+).
53466546	4.1833434 5.9773617 0.03771666 -5.5732694 -5.913604 -7.6133947 -7.008195 0.8621172 3.1947243 8.629022 9.268921 -6.3375583 0.19746292 9.748773 2.5458372 -1.2621607 12.314864 -0.7166645 -13.053586 4.7511287 -1.5785099 -12.480601 -11.015869 -2.7273786 -9.193477 -0.72561324 1.3360975 15.940848 -1.5305636 -6.4687786 0.90266806 -1.8459365 -1.4381781 5.8864355 11.973777 0.2091682 -0.2947994 8.668986 -2.0629058 -1.8324145 -5.041519 2.3672626 9.358822 -5.4360456 -2.114161 -3.7495952 -0.4162064 -0.7824608 -2.3726785 5.660802 9.091878 -5.905616 4.549117 1.2261745 3.4516888 6.2349277 -4.352721 5.076081 -2.3349142 -1.7357085 6.5114064 -7.3176093 -3.3509722 14.759129 -2.1836035 0.6531212 3.1267905 3.2505634 4.9820156 -1.6040984 -3.2653906 2.1594422 -9.6166315 1.6430346 1.9866105 -2.9339724 -6.269402 14.210586 4.0879183 6.7495003 -6.365348 -1.9288489 0.7642273 9.520172 1.1854508 -7.4211426 6.1370044 -3.4323947 17.026419 -4.966797 2.1639142 1.2535623 -1.3367103 1.8033262 -5.6709237 3.6017594 2.366094 2.4464972 -3.436601 -1.5229741 5.7355576 -8.693846 -11.066904 -2.6755018 4.742215 5.8757186 -2.9627645 -9.124222 -3.802031 10.115575 -5.6227183 3.543368 0.3005798 -2.3279598 9.758671 -5.8352327 -2.230745 0.27101746 6.037933 9.42757 3.067439 2.2790675 -4.3969154 -0.9147054 6.474294 -14.992938 11.635714 5.2033887 -1.8879204 9.62662 3.4965377 2.1317444 -11.635923 6.7229815 14.416075 4.5626607 4.657153 3.606678 14.194994 9.217327 -4.461667 1.893252 -0.75315195 3.2318473 3.686279 -13.21445 -7.6165586 7.074969 -7.447798 -0.25139004 -3.3612473 0.48304367 -10.8349 4.0992393 3.2428508 0.12097885 7.9857965 8.162612 10.336568 -5.3023424 -8.987972 3.6355028 -4.7060537 -7.094211 -6.0387907 -1.6388062 15.290532 5.8281264 -10.339494 -1.0771106 2.8284564 9.043063 2.0540054 1.9606984 -6.194035 -3.5375242 4.025988 7.6756887 -4.0478115 0.04044738 -3.540212 3.3127356 -12.007167 -1.0855937 4.4006257 -0.17117238 -7.077367 3.9149992 1.5261838 2.5497863 8.603045 8.304647 2.4586768 -3.709645 3.851326 0.903396 10.375707 -1.0003868 2.8146195 5.7601194 0.4244163 0.29455897 3.2066193 10.266168 2.916578 1.0733186 5.795586 -0.16176489 4.450886 7.3820558 0.9006299 -0.4945589 -1.320828 -10.233385 2.28512 1.5632968 -1.3038497 -3.4720988 2.4761384 3.7432678 3.5420237 -2.612069 -4.4853034 2.7178946 -4.007663 -5.4903865 -3.0715559 2.2648773 2.0108428 4.142483 0.32905686 0.36874872 3.8674772 -4.205911 1.7427111 3.6486003 3.157165 -1.3532693 -6.223136 -8.346019 -4.4442315 0.7854291 -6.9674397 1.0714362 -3.4449165 -4.274993 -1.3370907 3.347352 -5.752764 -5.0533624 4.2383657 1.9453291 -2.3768883 2.2039227 0.47696286 4.0899467 3.0485497 -4.617114 1.1196768 0.039644644 -6.8823442 -2.675649 -3.9973934 -0.53384817 -2.4599192 -2.5088363 1.4097452 -0.992219 4.0590644 -3.384392 -0.55246913 -2.5382214 -1.1412026 7.9791794 7.9024343 0.6431775 -4.018802 1.5937417 -3.0433893 -3.1636794 -12.050653 -1.4895537 -3.359137 1.9902539 1.8347998 -5.2550836 -7.8749123 -1.3067234 8.538415 5.289479 4.9746466 0.2566059 13.5066185 2.813683 -2.411072 -13.79012 3.8766499 -2.016722 3.7424197 8.9298935	Ajugaciliatin J is a diterpene lactone isolated from the whole plant Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, a carbobicyclic compound, an enoate ester and a triol. It derives from a tiglic acid.
134814691	3.4511502 7.971916 -4.8819017 -24.204115 -11.009814 -7.1693187 -9.821633 13.550864 -10.481729 21.491611 19.038216 -13.675548 17.373964 7.9057164 9.590517 -20.316195 11.349409 3.0900412 -31.551283 -17.12687 0.9463598 -14.131508 -11.688642 -24.981812 -11.435502 -2.1738427 7.711253 42.41366 -14.463915 -17.798374 -5.412018 -1.5026741 6.9315367 5.5186877 25.756245 12.937322 -1.0378649 14.009333 0.5561862 0.9630749 14.155538 -10.642159 -0.1903269 -19.769733 -22.28343 10.86571 0.7380457 4.6473694 -4.805752 11.433166 20.634808 -10.200621 23.508158 23.785439 15.160165 -9.278168 -8.404535 -8.719133 -4.092817 -17.983215 14.302546 -17.551989 2.0986295 28.754675 -9.814058 10.674981 7.8460255 -10.065556 22.576164 -1.5403498 13.279557 11.354929 -29.87941 5.8460855 -9.341231 2.6710572 -17.46923 6.460631 11.38703 -13.384385 -16.595133 -0.37842247 -8.1404915 10.548193 4.601205 0.5591782 4.9969234 -5.157258 18.33784 -5.9709396 -3.6048791 10.536462 25.740938 2.6338103 -1.4304749 -0.67138004 16.77775 0.43070891 10.918832 -3.6009667 9.25056 -0.9926542 -19.41259 -11.871551 -14.948395 11.975191 -2.0892968 -5.8451667 16.964174 13.010513 -10.747784 6.91088 -29.658789 -4.1366296 -7.4406776 -9.587859 -12.63295 7.924758 15.773647 31.864437 26.248095 3.420415 21.548792 11.416696 4.889123 -41.291664 23.5443 25.118063 -4.020859 23.705975 16.649559 -6.7212687 -24.155737 15.613909 23.978569 -6.2038527 -1.358497 8.713237 48.570026 23.377163 -18.543068 0.92528456 -3.7862818 19.202116 15.797942 -61.86969 -6.5925508 10.172079 -36.967743 5.6897655 -15.000819 -0.95168835 -40.536583 16.258673 11.31934 -5.1297603 16.048605 33.032417 43.03715 -16.390968 -38.901764 11.672913 -7.105295 -25.201548 8.768066 -3.3124933 3.3426576 27.381767 -20.351152 7.8545084 11.921243 27.654938 -3.8653321 10.163432 -16.24208 -9.688581 31.723957 23.415098 -13.702838 -17.313452 0.5944071 1.7992196 -20.431467 -3.1223123 22.84365 8.1308 -12.650039 1.9472623 1.7686372 7.3227844 0.9732596 36.241432 11.351267 -10.293508 1.9932097 4.025116 19.416561 2.372539 5.0815496 12.579749 -4.967525 1.312829 14.045952 14.817346 -3.1569977 -6.7456985 7.624726 -9.887833 9.093682 2.653382 -18.32608 10.049842 1.3876469 -25.771633 11.37689 -8.154824 8.357785 -3.0452285 23.996527 -5.114212 -1.2781485 25.519665 -20.090807 12.54459 -34.953568 16.009098 -9.785223 6.8145823 -2.077758 7.4936814 2.8836532 7.104511 -12.447255 -16.73854 10.214783 3.9757779 12.237456 -16.23717 -11.323454 -21.800552 -3.8516512 10.914899 0.695924 -11.456753 -4.801316 10.785615 -0.3398828 0.7502362 -9.154973 24.31879 8.922386 -3.247257 1.9255438 3.1336725 5.0343685 -8.522461 15.266964 -17.261293 -8.882758 -8.613143 -4.05161 -28.513435 -11.466624 0.31993836 2.8499196 18.903301 10.47982 8.809062 12.9829855 -7.7846365 -13.644988 -6.2409534 13.502323 8.457088 1.2197583 21.208208 -1.0030593 1.1431965 12.276529 0.052772127 -27.451565 25.692541 -18.757547 -6.2169466 18.043034 -3.8942275 -3.3316443 -5.976707 28.300959 21.459074 24.165024 11.487359 14.092641 7.3780956 -0.48829168 -15.53092 5.641327 13.563894 8.009062 6.4281588	Ditrans,polycis-dodecaprenyl phosphate(2-) is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of ditrans,polycis-dodecaprenyl phosphate. It is a conjugate base of a ditrans,polycis-dodecaprenyl phosphate.
139600846	5.0491123 15.280689 5.2866383 -17.818481 7.219703 -20.743301 -9.247323 13.061753 -9.199689 9.120403 13.4009495 -22.385931 -1.917855 -0.46820322 -1.3337244 -8.931664 -1.1292048 7.3313546 -31.072239 5.1172 -18.437845 -15.055507 -5.44353 -33.4237 -9.62107 18.884108 2.7520473 22.595755 -12.805158 -14.971742 4.143712 -10.665223 0.11534819 16.906708 20.432884 13.546487 -12.319787 34.23152 -6.5004587 15.659196 -12.607648 -17.276548 1.2843956 -4.3570065 -21.7638 -3.9033196 -2.6864967 8.394431 -2.9029021 24.693935 19.861748 7.589983 17.283726 11.592578 16.156075 -14.002768 2.889287 0.6030676 -1.9129791 -7.072989 -3.7607336 -26.87655 3.7406137 29.792994 10.841177 1.3558393 -0.3164576 -2.0083334 4.681038 -5.6919703 -2.5413303 -0.58085924 -12.06971 15.329027 -5.4274025 -2.4898555 -9.376879 19.20942 3.6952777 6.4420576 -18.459324 -9.271024 1.5207194 15.022085 7.517655 -4.6122146 13.726862 7.212041 33.102978 -15.109259 4.8365164 8.628633 9.874936 -1.5118986 2.7114449 -2.4631302 5.0835276 0.6319623 7.033597 16.26717 15.108766 8.2706785 -18.55495 -3.2111332 -9.033056 12.096934 1.6775123 3.8458295 7.2080994 22.460472 -14.392066 12.002854 -15.148338 -5.5960484 13.618218 -10.02648 -4.010035 10.122491 18.23298 25.180714 27.307564 11.275606 -24.426254 -2.8643796 14.192238 -40.422226 22.49372 28.315432 -2.0867417 16.278044 25.81614 -10.601512 -15.475699 16.75163 25.04271 -2.6647103 10.629413 3.3190753 34.32842 3.3266215 -18.933584 2.4078372 3.6868227 14.108666 35.238 -36.26505 -13.954106 30.79663 -25.392311 5.72075 14.871134 -0.50134027 -20.023872 8.898648 -12.309243 10.505997 21.585419 26.799297 38.302975 -6.1548367 -28.382263 3.4835644 -17.8706 -17.964468 19.187672 1.5900617 29.50123 20.854431 -13.1708975 14.159813 9.8125 22.04422 3.0517805 -2.3249166 -6.809768 -3.6564522 34.945816 17.009195 -31.410955 -29.882292 0.6032795 4.5740175 -16.573784 3.5569723 18.470062 8.647567 -2.6917698 -2.808412 13.27592 19.262585 11.633445 26.668583 -5.829126 -1.2314785 -2.1985643 5.479748 1.8879832 15.709359 11.920104 3.4163196 -12.8280115 -5.8718076 10.168554 14.372434 8.446268 -16.084162 -1.0140495 1.0851896 1.9399438 6.477485 -7.040657 -2.3110495 8.192711 -20.427795 -1.2923303 5.36912 -18.178333 -2.4448967 19.152424 -12.684363 -5.5147243 6.253813 -12.762742 11.750239 -40.58059 0.13046443 -12.142385 0.33745483 -13.541923 18.653608 -1.1866441 7.3671546 -9.497556 -9.435053 0.05942864 0.72624236 26.519886 3.0258727 -13.843053 0.45509446 -3.2389035 -11.188309 6.660538 -6.0700617 11.998607 7.3335223 6.750759 -9.057509 -10.480459 15.654701 14.038951 2.0471835 -2.370199 8.431474 3.0600095 -2.1564333 14.627429 -24.636927 -17.748184 -8.978287 -0.37369707 -15.1778965 -2.843575 -8.824712 8.929177 -4.2813306 2.9811895 -11.4692745 21.116934 -6.1103835 -10.555484 -8.3013 0.35494626 6.92467 15.073152 26.391844 -9.348054 -11.168537 18.326336 -5.649832 -13.602985 -8.791503 -6.9433627 -1.295093 25.34769 2.0969892 0.26204893 -2.513279 21.975262 13.091595 19.199656 3.0502641 25.449795 -2.660646 10.441487 -24.907099 10.961634 -2.7764719 12.013292 15.784699	1-O-[4-O-(cyclopropylmethyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(cyclopropylmethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
53354924	5.1035724 9.845166 2.0186205 -9.374375 -1.2265232 -7.3981066 -11.416113 4.742296 -11.116356 10.45336 10.93192 -8.725414 7.765266 0.11628799 0.047550857 -5.9977026 2.4451275 13.305282 -19.866753 1.0718808 -2.2003965 -0.99081016 -1.78037 -19.689491 -7.9806633 12.833689 1.3937476 20.454075 -10.493708 -9.78525 1.0793936 -7.916113 -4.1534977 10.097927 18.971586 9.137793 -5.7577105 19.58097 -4.3757515 6.8335032 0.5421117 -17.252035 -0.6009754 -1.7810038 -16.600801 0.8619914 -3.4683251 4.1558733 -6.04157 6.189166 13.185535 6.912679 12.193749 8.722482 3.3427932 -12.5088825 -0.41018823 1.5436058 3.4392607 -8.75493 -3.0314136 -17.546183 -2.029246 22.582708 10.11167 1.4340674 0.9524749 -3.578972 7.176218 -9.906425 4.537525 0.6455714 -6.4434757 7.357541 -4.765854 5.5905123 -4.0656786 11.893979 5.334419 4.966101 -8.769754 1.9032892 4.03609 17.906733 -0.3387981 -2.8657072 3.6967604 1.5247097 20.537865 -11.811932 4.2760215 4.465679 11.873363 -5.200289 -1.5100808 -1.3347082 -0.8496282 -0.22239748 5.4345446 11.606119 9.830909 7.3826294 -7.779203 -2.6671312 -13.140593 10.136584 0.44646668 3.257123 7.26215 13.941233 -8.654898 5.537113 -16.947954 -7.342521 0.362425 2.088152 -10.952835 9.095884 10.670945 17.359886 20.960953 3.110252 -1.5667311 2.7412682 10.590621 -28.440453 12.393088 21.163458 -3.4831524 12.633903 16.867338 -15.266886 -3.197105 0.75344306 10.488369 -10.0705595 6.066865 2.5252557 18.075836 -0.68846995 -7.7639384 3.9637733 8.349604 7.0478506 13.912491 -24.659094 -9.195627 16.10769 -15.342233 -2.0104969 -0.7100085 -4.8954053 -11.605104 5.9156733 -4.1860576 4.8085446 0.57763743 17.388927 21.442572 0.19293407 -13.6159935 9.220895 -3.1290736 -10.242994 11.808477 3.3185983 4.170821 14.864262 -3.173909 10.269092 1.1773047 14.092307 -2.660533 -0.6967151 -2.7699492 -0.042851016 21.693605 2.967125 -17.92228 -16.348373 -0.27751282 4.84472 -6.8079295 -0.5968951 11.889187 8.763803 -5.9216866 -2.5876713 9.826194 14.513641 5.652693 20.539253 -4.7629213 -5.0128083 2.9633255 6.892082 6.022143 9.418913 12.390284 2.3540945 -3.9354756 3.3548026 5.422348 -1.3718516 7.097899 -11.606039 -0.04897705 -5.441887 4.526013 -4.9314246 -5.7711806 3.7148228 10.11275 -16.385458 4.121181 -4.0334215 -4.8268538 -3.7855053 14.567737 -5.979978 -4.5192194 11.094534 -5.660437 5.589509 -29.065191 6.2073336 -11.740052 -1.8057916 -9.122935 14.913434 2.9189446 4.7195997 -3.595021 -5.6847167 4.7142553 -1.9917043 16.177853 -2.1946273 -11.3577385 -7.051509 -3.8097572 -5.8298473 5.9491696 -6.0686235 1.9319174 9.389401 -1.138753 -4.651813 -8.695022 17.549103 10.818405 -0.8118673 0.46404532 7.273137 5.5887494 -7.470438 13.897529 -10.283329 -12.735878 -6.985574 4.716802 -6.6841187 -4.1896925 -8.676652 7.388051 0.47670826 8.30789 -8.39052 12.9217 -6.243303 -9.343823 -6.584743 -2.4644918 6.2027955 1.6817958 21.337564 -3.763687 1.2640548 11.784859 -10.1116705 -10.657399 2.5653925 -7.6489563 -0.90080476 13.881323 11.724374 -1.503538 -4.298228 11.777361 13.970747 9.9805 6.665543 9.633386 -2.1050825 6.3570504 -5.558707 7.718282 2.7258215 4.7442894 4.7156553	(-)-duryne E is an enyne that is (4E,15Z,21Z,32E)-hexatriaconta-4,15,21,32-tetraene-1,35-diyne substituted by hydroxy groups at positions 3 and 34 (the 3R,34R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.
21772319	5.5249405 8.966691 -2.5394557 -5.2805266 -9.328499 -8.507338 -6.589547 -2.4532957 -0.12735154 9.488658 10.445702 -10.49991 -1.5128558 14.401954 4.2993007 0.93722415 10.745919 -3.2681866 -14.012624 7.311703 -8.358009 -12.502942 -9.493192 -1.1756103 -11.950991 3.105714 1.6187882 18.58238 -1.4283899 -8.302593 2.2938004 -1.2957141 -4.3012366 9.6588745 15.887279 3.305561 -2.0466413 4.2014484 -7.612323 1.7291801 -4.688692 1.7490766 12.278753 -3.256013 -4.3722596 -2.1602 2.5062768 -0.70701426 -3.2868614 5.2503586 8.990583 -4.40664 4.1386514 0.45010656 1.2590119 8.321222 1.0251795 8.403231 -1.149177 -4.0413723 6.7239223 -10.384031 -3.0184565 15.824223 -4.6573405 -3.3695064 5.5645123 7.5559916 1.0733069 -6.482563 -5.4286985 4.6808715 -10.189909 -2.196339 4.6555066 -3.2653549 -3.7885137 13.81325 5.223005 7.707698 -3.2075393 -0.18450975 0.011504017 11.911623 3.1383193 -8.723641 3.379562 -6.573183 16.275816 -6.3186936 3.813754 -3.65043 -3.0961514 0.8660584 -3.1474001 10.153584 -1.320369 5.275164 -8.118841 -2.1829286 1.9710971 -10.22442 -8.0389185 0.6978745 7.6300783 3.993589 -9.12981 -6.390561 -5.71685 9.493603 -10.567821 0.15822366 -0.2761462 -2.7893968 8.225964 -4.31425 -2.7289393 0.5709538 5.6193924 10.61411 4.1951294 3.5884929 -3.9444482 1.1971904 8.697957 -13.215591 10.974733 7.4187913 -5.780336 6.084274 4.8878684 0.7637006 -11.8647175 -0.6193053 9.783956 2.0573466 4.3187857 3.7868235 11.843741 6.7403855 -5.7797885 0.2950578 -0.5578847 5.0021725 1.2390087 -9.81091 -8.586501 3.9592204 -4.030562 -2.4740584 -6.107809 -3.9969635 -12.061724 6.020932 5.055139 -3.4904597 2.928419 6.190886 6.4750223 -5.7024813 -3.086571 4.2730236 -4.1221805 -5.586172 -10.427639 -0.6089721 10.7465105 2.5749578 -6.6043406 -4.4947042 -2.5987098 9.54975 0.04072486 0.45141622 -4.572183 -4.135887 2.1284213 8.74522 -4.8447986 -0.7162391 -4.2553644 4.7685685 -10.961372 0.27514395 6.8402147 1.1685483 -6.7381725 3.2718213 2.7617073 4.537693 8.7659235 8.002949 5.160018 -10.050997 6.1663074 1.0646013 11.200541 -0.6440146 3.413993 3.6978474 5.0179687 3.410617 4.73582 7.515019 4.5995345 5.629403 6.4818068 -3.8164315 5.9792757 4.069489 3.0281818 -1.5552094 -5.686992 -6.4973125 2.6769564 2.1376023 1.2625685 -1.9423144 -0.24210793 2.694435 4.3077993 -7.1249228 -3.102442 -0.09497932 -2.8582573 -7.1554837 -4.0024757 3.1233742 -0.47514534 7.787311 1.0664771 2.3680942 5.0708213 -3.7887745 5.713368 0.7365438 2.3535345 -1.479694 -3.3628376 -13.147366 -8.460933 0.9308194 -3.554157 1.7916142 -5.271371 -0.50792444 -4.345611 3.7384465 -5.924505 -5.654369 5.286381 1.0110886 -1.9421303 4.7200985 0.30229193 5.278905 5.13548 -0.1488445 1.5169052 2.9632487 -6.9725404 1.2823308 -7.4540024 2.1351392 -3.6994927 -1.6143682 6.5664577 -1.0315528 4.779226 -2.6159377 1.3548013 -4.1091394 -7.343042 9.446028 8.55221 -0.33480376 0.7305546 4.658368 -0.902227 -8.381801 -12.807035 -0.7450552 -1.4236686 5.3102975 3.0890956 -5.0620575 -13.736349 0.5469989 10.965102 5.8448224 4.849982 -0.60399735 14.99103 -1.399786 -7.007546 -13.802949 0.30104107 -2.7457454 1.4587088 5.7968626	(22E,24R)-3beta,5alpha,9alpha-trihydroxyergosta-7,22-dien-6-one is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 9 and an oxo group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid, a 9-hydroxy steroid, a 6-oxo steroid, an ergostanoid and a tertiary alpha-hydroxy ketone.
91849484	-4.180618 7.978491 4.1529393 -0.7324113 0.3207701 -23.756178 2.4821434 -2.0682504 14.673305 5.3237987 -0.09800881 -5.7627244 -11.6807 9.961281 6.8704004 -2.539848 7.225685 -10.844865 -29.547894 14.301499 -7.1883316 -18.569841 -12.946876 -5.4405723 -11.341909 2.3659694 2.3022354 8.622986 2.0317514 -7.4654703 3.7549164 -2.2910292 3.1864848 11.27442 20.972519 -0.10482761 -6.8470254 12.589173 2.2700524 -0.31789353 -12.722563 6.044279 -2.8907921 0.3527168 -2.8529828 -1.9258664 -1.1447684 7.448038 -0.35520968 25.599722 8.692523 -4.5983114 12.697472 1.3368473 18.823746 0.89206356 -5.353446 12.051693 -5.481681 -2.746616 5.4218326 -8.893345 0.9958588 7.95372 -7.527179 -0.7209487 5.766325 5.794006 -0.37434193 -8.978678 0.14892526 5.085276 -13.431015 5.66081 0.2552014 -8.439155 -21.511679 13.790604 -0.54688364 4.107414 -12.685312 -8.354719 -6.511368 3.8612669 6.9430175 -3.4371922 10.093436 1.9392781 10.473322 -3.9889376 -2.5048213 0.355826 -0.15081498 4.684101 -2.37981 -5.1658454 10.201997 3.8325748 1.550961 -5.223594 11.946923 -2.1968257 -16.374548 -0.6114515 11.648915 5.615087 -1.5429208 -0.13719445 1.2472776 6.5586624 -9.41408 7.405012 3.721454 -2.3006957 17.665855 -11.73824 -4.3148727 6.7776947 12.522343 8.846966 10.956095 4.4817724 -12.799539 -4.4621286 8.571542 -24.431911 20.55171 8.923387 -15.760423 10.211497 0.106309384 5.244046 -15.957863 21.204298 25.262842 5.6009398 6.0472817 -3.6553795 18.987204 17.329035 -10.170803 -0.4702077 3.2956955 4.5402703 25.900446 -9.144986 -9.355033 19.559784 -15.798102 2.2383134 10.059523 5.223732 -11.964197 5.5590754 -0.23166427 6.5583797 22.242489 11.675649 24.094988 -6.0373187 -22.815329 1.6353189 -10.446088 -0.3879763 7.362739 -3.2947774 33.719833 10.463801 -14.842938 -0.26473004 10.881792 14.74895 9.376579 -1.4440162 -4.137442 0.060481027 15.268836 16.049976 -3.909787 -2.7331483 -13.098661 3.0214953 -11.80438 -0.042361595 1.1375624 -5.2939396 2.4242291 -8.697324 4.6492577 -0.86049235 7.5297976 6.1088996 3.6444285 7.9098687 2.189769 7.9152164 2.4393597 0.397429 3.1695342 3.0955508 1.3884766 -1.5728122 6.7261167 17.025364 6.4711847 -0.6872634 -2.5428407 1.5412605 -0.12510364 9.746531 1.9854594 -3.7323098 -9.257415 -5.250016 -6.8672805 10.225809 -2.1167152 1.0102222 5.406538 -7.2143574 -2.3446805 -1.6382378 -0.60309273 11.713862 -5.206324 -11.7438755 -11.370984 3.943389 5.631901 5.754736 0.5725316 3.6111217 3.0419588 1.4047136 -2.9680269 1.8746313 12.314947 -1.3936371 -17.151714 -7.7279015 -4.2315545 -0.8134012 -0.86541325 -2.9251063 9.854275 2.9231002 2.5727477 -8.452247 -3.1291375 -3.9768717 3.9458437 3.7602482 -7.5410585 7.4048133 7.7635684 10.243444 -0.04497245 -17.418806 -7.278837 5.565143 -9.63753 -7.0149813 1.7995241 -1.6202468 2.4618032 -4.522866 7.5140967 6.870819 11.998919 -2.280975 1.569122 -0.8172271 1.6731805 1.002208 18.286455 15.302063 -1.9244084 -7.8616676 8.906402 8.201209 -0.9173892 -3.3631086 2.2014148 2.007622 11.707872 -10.942535 -6.7416344 -4.913116 14.497059 3.7044284 5.6945014 -7.6944146 21.453875 -2.9573052 4.4931297 -18.581587 -3.8238392 -4.821379 9.197251 5.132751	Alpha-L-Fucp-(1->2)-beta-D-Galp3Me-(1->4)-beta-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc.
3696467	-2.0647826 2.705298 -0.036891803 -2.5628483 -1.86551 -5.9421153 -4.572266 -0.4210236 0.14224978 2.1277015 5.024568 -3.5754573 1.5119067 4.929191 2.821806 -1.2454013 2.0730274 -0.20000501 -7.2452097 2.6541953 0.001563549 -2.4409103 0.14590012 -4.5799866 -1.9285116 -2.3976915 -0.2883028 7.4715796 -1.4013022 -2.5649884 1.4206187 -2.2737193 1.218049 2.2810335 1.1826367 2.80443 0.2579529 2.7810721 1.9127133 -0.4802646 -0.41919672 5.347148 0.302925 -5.2822328 0.27317852 -4.5520983 3.4096 -1.9462557 1.3163537 3.6422398 5.5085287 -1.7878295 2.4716198 3.1567035 1.7466587 -0.6586444 -1.2924131 -2.784565 -2.5922751 -1.2118835 -2.6765854 -1.0246778 -1.7232181 4.0126896 -1.6038728 0.99032104 1.9169194 -1.7683364 1.8567722 2.2489903 1.2594898 2.011546 -3.1718533 2.0540988 -2.3445034 -1.1579473 -6.7386904 5.160732 3.9390743 4.2319193 -2.3642685 -2.7439756 -0.4158656 0.7072897 1.8748405 -1.7111387 -0.4764752 -0.9136109 7.246538 -1.9862435 -2.6319528 -2.0130155 0.83035517 1.7444541 0.9062559 0.286008 3.9420195 -0.29778874 -0.4526707 -1.4321246 1.4536144 -3.881065 -3.7343788 -2.5760467 -0.6353192 1.6380407 -0.43018678 -6.0046134 1.3320748 3.4410572 -1.8221536 -2.2613657 -5.079642 -1.1964657 4.593865 -1.649191 1.9654317 2.55935 0.9473659 2.9173334 1.6051736 -0.07651037 -0.6072835 -0.9832048 3.7381668 -7.786119 5.421738 5.5143814 -0.7914474 3.4105828 3.6063137 1.057193 -6.805106 3.6989634 5.595983 3.467478 -0.865823 0.3987152 5.9775815 4.8403797 -3.3621988 -1.135944 -3.2683852 1.8809838 6.6912293 -9.554374 -0.9527924 1.8218408 -4.083261 1.9467835 3.2126868 -1.1501133 -7.917953 1.5634165 0.23062775 2.3668756 3.9706256 1.7752862 4.6501875 -4.7734737 -6.628038 0.59736866 -1.9443855 -3.7921429 3.5518532 -2.5938833 7.3033695 5.403535 -5.379076 0.2756929 3.2250307 3.7663383 3.414928 2.1411474 0.9580386 -2.6269796 4.976406 4.8777676 -4.8003798 -2.1640987 3.1559114 -0.22352788 -5.183526 -0.7798517 1.7284892 -0.49625778 -4.646909 3.1596885 -0.5716864 1.218496 3.081567 0.8185952 2.5082285 -0.9202585 -0.27302337 -0.84589285 3.517942 0.07817645 0.63742375 0.48431942 -1.5200982 -3.224926 1.0056015 3.9556746 -0.18709663 -0.0015336694 0.31134632 1.1465621 3.3524547 3.3781226 -1.8939112 1.4872037 0.9018943 -2.163053 2.4438043 2.4329944 -2.346396 1.8433939 2.2976873 1.044032 2.0022707 -1.9416217 -5.6107726 1.376123 -5.0214014 0.48539683 3.8328683 0.9768153 -1.0183326 -0.6289513 2.3556626 6.504068 -1.0372751 -3.316517 -0.64238775 2.5668461 0.5640321 -0.3458387 -2.2270758 -0.6678648 0.64618534 0.59876627 -0.25886413 -0.6020714 0.204574 -2.1127522 2.6136553 1.0456896 -2.331788 0.519083 0.356147 2.7767208 1.987545 -0.696673 -2.6375544 -0.77580774 0.39618838 -2.8441725 0.94894576 -2.2884824 -0.13355848 -3.2230394 -2.51251 0.24477148 -3.5904436 0.87709177 -3.0314465 1.67486 0.5256163 1.1683873 0.14149223 -2.6907973 1.6480002 6.186377 5.882534 -2.3822742 0.479644 1.1409595 1.6955173 0.6837079 -6.80323 -2.8124514 -4.062568 2.999708 3.6295636 -1.780928 4.467327 -1.0516822 4.01506 0.47852302 3.941513 1.5777328 5.6634707 -2.7196553 2.2435935 -4.6537647 -0.55450815 -0.681193 1.20102 4.193224	Vanillyl alcohol diacetate is a phenyl acetate that is the diacetate obtained from the formal condensation of the two hydroxy groups of vanillyl alcohol with two molecules of acetic acid. It is a monomethoxybenzene and a member of phenyl acetates. It derives from a vanillyl alcohol.
86289515	7.948695 5.4321046 -2.4551983 -3.6122222 -5.315908 2.0657542 -4.814873 1.1076051 -1.7971239 10.841696 11.688892 -10.690546 -1.9135952 12.534027 2.710241 -2.0066454 16.534151 -1.4852331 -9.783035 0.023498662 -2.0997155 -11.387966 -9.223835 -0.3883671 -8.363062 5.078422 -0.17898884 19.613195 -1.3355532 -8.668338 2.2142549 1.854026 -3.1325107 5.9149566 13.916618 -1.7962565 -3.6787624 5.327498 -4.8416924 -1.0358024 -4.7895823 1.3338417 15.009799 -7.7639327 -5.066417 0.05339116 -0.32305706 -0.82718456 -1.6229537 4.3041506 5.6219964 -6.5082746 4.952917 2.6978705 1.8829069 11.104476 -1.8947418 7.9115114 -1.6701872 -1.2189846 9.866212 -8.375501 -3.656679 16.945528 -2.8708184 -3.638024 3.5694044 5.0208454 4.249663 -5.1734343 -4.6492653 1.003434 -10.117734 -2.6760223 6.373116 -3.474748 1.2227137 12.385044 5.4344907 3.6639504 -5.381146 -1.1808106 -2.4893987 11.273391 3.6684806 -4.139854 3.3021593 -7.717307 14.781193 -6.7097316 4.6199145 1.2958218 -1.9214269 1.661638 -1.8329077 7.0650086 -0.75895196 4.038487 -4.070706 -1.6072134 3.5345273 -13.42814 -8.08478 1.3048741 3.735736 7.966208 -6.933442 -9.705879 -1.9272227 11.348486 -7.8309855 7.185266 -1.3212043 -2.730999 6.441076 -6.8190346 -0.27297455 -4.2774105 6.491871 13.048626 3.4515967 5.7692103 -0.99241775 -0.46497384 8.526289 -14.798304 10.443979 2.0366285 -1.8335166 11.248302 2.0865653 -1.029328 -12.8623495 3.4597316 10.704228 3.89018 4.2111506 6.099143 14.467701 9.963265 -8.050562 -1.782248 0.18392205 7.477208 0.23910782 -11.62352 -9.178324 6.97364 -7.397013 -0.19943081 -9.9275465 -1.0089513 -11.87118 4.3162355 5.353346 -3.320047 4.9145327 8.778372 11.30912 -7.807223 -6.3981237 4.277684 -6.9370656 -7.2972836 -10.613112 1.7157533 8.253484 6.140843 -6.151413 -3.0170915 0.48370147 8.577957 -1.8164375 1.7865722 -6.118268 -4.347087 -1.8855927 8.64355 -3.4006627 0.30093977 -4.0007486 4.259392 -8.627041 -0.58107746 8.866979 -0.41296658 -7.8165293 2.5804594 2.0847435 3.1196463 7.8103914 9.849098 4.6480746 -7.9790344 3.5018153 1.224899 9.007102 -1.5513632 3.1986587 5.5268626 3.113026 2.3473299 6.8347554 10.522193 1.7403357 1.1318516 6.1365533 -0.84788966 2.736945 5.6816354 -1.0836093 0.25208157 -4.8262806 -11.775028 6.0714145 -1.6117792 2.0568817 -6.014699 3.4079757 3.9158216 7.195979 -1.652204 -6.9693685 -0.40028974 -5.6819215 -6.6549273 -4.394317 0.68143684 0.13010147 7.967034 -1.9699303 -0.7500553 2.2176397 -6.798126 2.0943274 4.531074 6.493507 -3.4252267 -3.146142 -15.070605 -5.063083 1.2709512 -6.8845434 1.5412056 -9.242927 -1.1969869 -0.32805783 7.1308103 -4.0141234 -2.1503797 3.205665 2.339941 -2.95469 2.578097 1.630857 9.100985 8.2845 -7.138007 1.083324 -3.8381567 -10.292039 -0.8797477 -8.011597 -0.46911943 -5.4042854 -2.0569181 3.453792 -1.5387739 7.8782916 -3.3026428 -2.2007012 -2.2589152 -2.0335803 10.812097 4.2590194 -0.5121031 -3.0227578 2.8420196 -2.261324 -8.230743 -15.283123 -2.5881493 -4.2560415 -0.9398266 0.74504596 -6.6911664 -12.32932 -1.6399133 13.938452 7.0323105 6.3968205 -0.95887953 14.012872 7.548379 -5.527378 -14.592529 3.5309381 -1.9620997 1.0940281 9.221785	Ambrein is a triterpenoid alcohol that is a constituent of ambergris, an intestinal secretion of the sperm whale Physeter catodon. It has a role as a hypoglycemic agent and a mammalian metabolite. It is a triterpenoid and a tertiary alcohol.
2973	-1.8303066 4.492546 0.33357054 -8.2466955 4.5832667 -8.274022 0.46293563 10.2174425 -10.984243 11.105365 4.650341 -8.6600485 3.852664 -10.720589 -0.5039221 -8.480228 1.9415812 1.9105545 -13.7896185 3.3118148 -10.865614 -11.209582 -6.0464993 -20.70162 -1.4511101 15.929063 5.7918353 10.362225 -5.316629 -14.301767 -2.8847935 -5.661684 -2.316681 14.137752 6.4901114 7.0684614 -7.6179457 21.879665 0.99357617 13.771341 -4.9047437 -11.302504 -2.622647 -3.2570288 -14.488306 4.170108 -3.2796516 3.005464 -5.391152 10.584657 6.693545 2.028771 8.590669 9.92328 9.560602 -5.003304 6.144291 -1.0070196 -0.05837608 -6.7243786 -4.7192364 -6.206114 9.663341 12.220982 -0.6114023 1.6295977 3.3922324 -1.5596384 2.9314969 -0.21291268 2.3690236 4.606754 -13.563318 6.651246 -6.2849083 -4.218837 -2.5059884 1.0345212 7.819462 3.7184942 -10.567388 -5.893523 -4.98201 8.814163 7.439148 -0.9003081 4.4475684 10.209482 13.048017 -2.4501135 2.1389017 11.933769 1.3999304 5.8415976 -4.070422 -0.8725293 2.976587 -4.43206 7.0633693 7.2403717 5.6666956 3.1751816 -7.779116 -2.2749605 -6.073403 2.6259408 0.3792863 0.056800693 2.2185855 16.0148 -11.700347 2.6815443 -15.695072 -2.36056 -0.25449875 -2.1454692 0.73585 8.088552 -1.5811527 15.4786005 12.290313 2.454761 -8.218518 -2.6745834 4.8411536 -19.325998 14.685373 11.559389 2.437064 14.234749 21.086412 -8.996972 -10.517409 13.30013 11.273376 -2.6881132 1.3663061 0.591776 23.876076 0.8136928 -10.695738 0.056974746 2.5612714 9.386579 11.7076845 -19.881926 -4.172293 13.253796 -14.01056 3.0734954 4.5877447 -2.8410006 -7.518163 5.79909 -7.0657215 -2.2593575 15.629029 9.617856 19.818184 -5.1508164 -17.865911 1.131864 -12.192192 -9.707615 9.72053 -3.5207677 12.21054 15.407245 -10.273934 8.12594 3.3908408 7.3823733 0.98154324 4.9559593 -0.38306144 -7.644163 20.325377 12.302649 -22.322773 -16.54539 8.736051 -0.85496676 -10.290871 5.2308583 11.239653 5.7226686 -6.6959443 6.871339 3.0748792 8.495282 10.826052 16.265137 -1.3450606 -0.06183496 -2.950485 0.9723373 5.8989983 10.780995 4.216344 0.58047837 -10.024057 -7.8619556 6.278805 8.189936 -1.2436827 -11.417556 5.027266 6.88106 -2.2161264 5.096549 -2.8049214 6.5871086 10.510162 -10.592892 9.21157 0.73404944 -15.414377 -1.2226015 9.697158 -1.4958683 -2.5276566 9.208684 -8.866135 10.332105 -21.686249 0.09205932 -2.2941077 6.6658635 -6.326814 4.760435 0.069003135 3.0970469 -14.752522 -8.281061 3.7731233 9.071947 10.596031 -2.1174636 -2.3673713 2.3224952 1.9328321 4.9070225 1.8119111 -3.1560378 0.9807561 -3.527492 5.563971 -3.4620075 -7.2433224 8.600311 13.807214 -1.7774487 -0.98784375 7.324273 -3.505723 -5.037742 11.322721 -10.58999 -3.7929952 -5.9651923 6.495298 -12.056505 0.91421616 -4.347952 8.049532 3.279276 8.663205 -2.1863701 13.236857 -4.826532 -9.486528 1.1883663 10.221159 4.435187 8.455814 6.7277284 -9.818537 -6.206648 4.3543115 -5.484508 -11.033466 -2.1677547 -2.309831 -5.727572 12.597888 1.9712721 5.8497424 0.2445071 9.007085 3.3109426 15.457036 -2.11338 7.471656 0.45730913 2.1778252 -13.8668375 10.85578 5.810412 14.124625 5.808994	Desferrioxamine B is an acyclic desferrioxamine. It has a role as an iron chelator and a siderophore. It is a conjugate acid of a desferrioxamine B(3-).
3016472	1.99693 2.0556664 -1.9274484 -0.3717634 -2.5801141 -0.5233718 -2.2353597 0.34922153 0.5601036 2.3422053 3.2847576 -3.4204142 -1.1234925 4.890417 -0.08843043 -0.006845936 4.8112864 0.43162563 -3.1541064 1.3752276 -1.6232592 -3.5986617 -4.3075156 0.70301795 -2.8946326 0.33159438 -0.23470025 6.3422523 0.46584487 -2.9502783 1.7877212 -0.45388728 0.26829013 2.767141 4.884233 0.19557291 -0.3279702 0.37307057 -1.2751894 -0.03440968 -2.790784 1.2106761 5.5377054 -1.2307175 -0.7296831 -1.3503305 1.5586953 -0.94004244 -1.6057172 0.92855954 3.4275763 -1.2223531 1.4742148 0.97949183 -0.1529796 3.4108224 -0.5537263 1.8855913 -0.42893866 0.111462295 2.9987886 -2.601293 -2.2180116 3.7169676 -1.0493735 0.025552522 2.3569334 2.704418 1.1522909 -0.3962561 -1.9611669 -0.9396868 -1.0891627 -1.0542163 2.2049308 -2.7159934 -0.5133288 6.722 2.7605772 3.0412128 -1.6969682 -2.1451697 0.52256644 3.817856 1.6237497 -2.718251 1.0944232 -2.7271552 6.589306 -2.9712455 1.1540953 -1.1700295 -1.8037274 1.0290282 -2.5392041 3.1174946 -0.29597613 1.116265 -2.0889287 -0.7851527 -0.6981815 -5.1350718 -4.183588 0.35746452 3.151754 2.0654948 -2.797837 -3.150632 -1.8965051 2.640509 -3.1688907 1.2097129 1.326793 -0.38867834 3.5428493 -1.3851609 -0.36799833 -1.2139151 3.285202 3.719166 0.45614702 0.83792734 -2.725487 -1.8673171 4.3778186 -4.4313226 5.0757885 1.087799 -0.52232915 3.3199809 1.3926651 1.3012884 -5.1475153 2.1739712 5.215913 2.1914136 3.0445442 0.9680213 2.2293727 4.067608 -0.43255556 -0.82872874 0.05515118 2.9991112 0.9366116 -1.0149342 -2.9173965 3.556776 -1.1520654 -2.0573833 -1.0054406 -0.7045399 -4.595222 1.2538261 1.2668805 -1.9871558 2.6413782 0.014455944 1.7908356 -2.10389 -1.5645021 1.3477163 -4.235052 -1.965436 -3.0192525 -1.7280285 5.485484 2.2194116 -2.527056 -3.1445827 -0.66248876 1.7583274 1.9937788 -0.593603 -1.9454709 -1.5177513 -0.78750074 2.514346 -1.0536548 2.4974086 -1.509856 1.4639152 -4.648215 -0.85185057 1.5835471 -0.32714534 -1.3277111 1.4934832 0.6615976 0.20047298 2.909431 2.1093574 3.4346993 -1.606374 -0.1860988 0.4523329 3.4842477 -1.2707727 0.18126808 2.0025194 0.68772185 -1.3922825 1.5788397 4.9253063 2.0574563 3.0487638 2.307759 -1.4391847 0.5443838 2.4444385 1.4967916 -0.929605 -0.68706703 -1.7710282 1.931702 0.5741508 0.6757735 -2.4188986 -1.0950897 1.7679336 2.9432814 -3.7493377 -2.6849387 -1.0740043 0.13153332 -4.1052694 -0.24629542 -1.5766913 -0.047129393 1.200168 -1.1701919 -0.47879907 3.3243384 0.09109327 0.52080494 1.6173111 0.42643973 0.2911593 -0.3633091 -3.9962277 -3.3585453 -2.8718672 -4.762474 1.1624969 -2.4001513 -0.8142345 1.7494034 2.6376817 -2.7200322 -2.4229147 2.977562 1.6907668 0.11345819 0.76983833 -1.1706492 3.6233861 2.431239 -2.042922 0.30743667 -1.6589303 -2.9862676 0.058727905 -2.1337504 0.7985806 -2.793093 -2.3408477 0.2663865 -0.68894535 3.1191921 1.2754842 1.3423171 -1.6429683 -0.8016716 4.5377626 3.3680048 -1.3322705 -1.6399107 0.52099013 -1.7912765 -3.2776947 -6.5395765 -2.352591 -1.0872378 2.1373782 1.0291585 -3.2778165 -4.490548 -0.7323638 4.541983 2.0490823 1.0928947 -0.2505241 4.9369717 1.0980325 -0.57818425 -5.1371403 1.433909 -1.5768178 -0.7652791 3.9350293	Methylhexahydrophthalic anhydride is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methylhexahydrophthalic acid. It has a role as an allergen and a curing agent. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.
14132861	-0.64553475 2.1253347 -1.3243268 -2.2705534 -0.82574356 -4.6840553 -0.0008509457 1.3379412 -2.2659037 0.8194223 1.6525736 -4.999314 0.49832594 0.30228284 -0.96050674 -1.1275102 -0.53874016 -0.96129656 -6.203439 3.3437915 -3.5632112 -3.5165136 -1.7673455 -3.9677446 -1.6854985 1.6006663 0.64111704 1.952409 -2.157279 -3.9843712 -0.6312196 -1.5890421 0.875208 4.4849334 2.2374973 2.345388 -2.0924723 2.9190137 0.9155613 4.286154 -1.4932514 0.4949386 -0.5808444 0.60648113 -4.371824 0.31703913 0.13026145 0.78392655 -1.7473124 2.6004417 2.5886912 0.76006883 -0.31539458 2.251552 2.6109948 0.60494 1.1086127 0.9052096 -0.26389045 -2.1275468 -1.3057559 -3.9401412 3.215107 5.353904 -3.744377 2.1733818 2.1697185 1.9147276 -0.8417936 0.99679184 1.6177758 2.9808338 -3.36088 -0.6639576 -1.9378495 -0.9782415 -2.2766604 -0.056446582 -0.08125758 3.220842 -3.85409 -0.69603926 -0.6077919 3.352871 1.9895917 -2.930244 -1.8108915 2.3090863 2.3639174 0.6638934 -1.438076 0.25857702 -0.37378258 2.7626388 -0.827552 1.5589024 0.06309831 -1.2336441 -2.0315201 0.46773398 1.9145192 1.0698569 -1.1913505 -1.6680274 -1.0421914 -1.3000406 -1.5645276 1.3013016 -1.5420085 1.4929817 -0.79935324 -2.371468 -3.249415 -0.16966432 -0.7738292 -1.0477449 1.5244355 2.4896276 1.9997272 2.801219 -0.084981926 0.9922029 -2.6935775 -0.93045807 0.4520207 -1.7203068 5.1285477 4.074941 -1.5747597 -0.7558407 4.0450597 1.0145925 -2.755926 2.9549823 3.0823874 -0.24463919 -1.4355712 0.7603366 6.194208 -0.22802992 -0.8731423 0.116730504 0.12963378 2.8757763 5.7866387 -4.705052 -2.2799907 2.9661553 -1.8396229 1.2929173 0.16592321 -0.99990916 -3.7676513 1.8236756 0.52847254 0.7675587 3.0209432 2.6014318 2.630097 -1.2033931 -4.2411256 0.77557963 -0.77094823 -3.0390506 -0.076860875 -3.5509956 6.188539 3.1243134 -1.595127 -0.15290485 -1.2408229 2.4968703 1.5700058 0.745126 -0.562378 -0.9386492 7.245839 3.5730631 -3.8712757 -5.498877 3.041324 -2.2428825 -3.7789283 0.5471303 3.643158 2.5664651 -2.8176515 -0.9743942 2.8526056 2.2732189 4.2598925 3.3531337 2.0660982 -3.5256345 -1.1733863 0.8099056 0.85001457 1.0341654 1.4995166 -2.026935 -3.369817 -0.74583143 0.434283 2.0403862 -0.9000317 -0.88968533 2.1072812 -0.1847991 3.3476489 1.2976034 0.8071065 0.7397549 0.2544864 0.2778589 2.8213732 1.6433734 -3.5012312 -0.3720474 3.1314704 -0.17583206 -1.5920748 1.7436291 -2.5554194 2.5411007 -6.51203 0.5312055 -2.5670335 1.3947933 -3.0345066 2.8220227 1.0005598 3.4393647 -3.0573473 -1.8611838 1.07406 1.2313775 1.9736494 -0.38235945 -1.2823887 -1.186257 0.48982245 0.86826336 0.63319206 -0.43983337 0.38317105 -2.7979884 0.08028823 -1.7374305 -2.6440094 -0.014900014 3.1376898 1.7308065 -1.3899494 1.8599207 -1.5571897 0.041316655 3.3813288 -2.932204 0.44379568 0.6051688 0.52893656 -3.135485 -1.3938075 -1.4908057 0.7434279 0.75955725 4.3698626 0.22481039 3.4313307 -1.402772 -0.94653416 -0.45771006 2.2143834 3.3736067 3.668672 -0.566541 -0.6449186 -0.84904295 -1.2691517 -2.3877592 -3.4749131 -1.1370232 0.30958408 1.4411747 3.6274433 -0.8476543 1.05923 0.85517716 2.1529884 0.25546247 6.306712 -1.6329103 2.458923 -3.0195737 -1.584788 -3.4922836 -0.026401557 0.6282042 3.2552657 1.3274169	Gamma-thiomethyl glutamate is a glutamic acid derivative with a methylsulfanyl group at position 4. It has a role as a metabolite. It is a glutamic acid derivative, a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide.
52922065	2.2664204 4.793814 1.5047942 -8.714039 -0.61927307 -6.035309 -3.2601466 4.5291305 -7.525303 3.923891 7.4213142 -9.871901 3.115537 -2.8072257 -1.5850986 -5.0756054 -0.2423107 4.361392 -10.173739 1.1444138 -6.5685363 -4.991608 0.28691652 -12.898071 -3.872628 6.6969743 2.334519 9.381931 -6.143848 -6.8638325 1.4336231 -6.6513767 -1.7948533 7.982852 8.445364 6.9373927 -4.66849 12.129987 -1.2317806 9.095942 -1.4787663 -8.213839 -1.8178709 -2.8147776 -10.80784 -0.061869256 -1.7244787 3.2332067 -1.7357621 8.151324 7.903128 4.7132525 5.3014455 7.055593 4.7963376 -5.878852 2.169762 0.16935927 0.52607423 -4.334002 -1.4417092 -11.146736 2.474295 13.556556 3.6740453 1.9438796 2.51856 0.4266554 3.522868 -2.9610834 -0.043830693 0.17637882 -6.904861 2.961362 -2.3889544 0.40839607 -2.6649904 5.6884527 1.9815186 3.180351 -7.624057 -1.2495563 -0.53078455 9.78085 3.4252753 -1.9814619 1.1382629 2.639096 13.151893 -5.8554554 2.3841574 5.451391 4.9167233 0.3471412 0.046397902 1.2540696 1.092695 1.3729905 2.3444946 5.970839 4.6394424 3.5120823 -5.6948237 -1.6260031 -7.0173836 3.5940979 -0.7140203 1.2690933 2.1938229 9.451683 -5.8336167 1.8797139 -10.60779 -1.7470632 0.16111274 -0.65763766 -1.5746942 7.054301 6.0639915 10.444473 10.89037 2.7911508 -4.2467546 -0.25802264 5.999889 -15.099431 10.0094185 13.061871 -0.27052835 6.562745 13.552551 -5.8377547 -5.865349 5.581731 7.7140336 -3.5794892 2.7836962 2.3422792 15.78324 0.044191793 -6.309659 0.17484367 0.15490806 5.842189 10.946602 -16.919872 -4.9381423 9.328697 -8.398842 0.6034672 0.29266626 -1.3965292 -9.432356 3.9926481 -3.466968 1.4065605 5.8394656 9.341276 15.103444 -2.637606 -12.068068 3.0330503 -5.239763 -8.41739 7.3123984 -1.0125908 7.2943087 10.271265 -6.303911 6.062496 2.0937092 10.093595 -0.86618376 3.0535626 -3.443492 -1.4784758 14.695314 8.15824 -13.573778 -14.563799 3.1866171 1.2118417 -5.58306 3.4214718 8.986217 4.792574 -3.7826068 1.3247066 5.4493833 9.991321 3.6367078 12.965465 -1.2908926 -3.082005 0.68751895 1.2025472 3.4509838 6.83364 5.421822 0.9087706 -5.369608 -0.41198838 3.713925 4.2696304 -0.20483164 -7.07471 2.759264 0.7161596 2.0945623 1.5963812 -2.866188 -0.3562474 5.8346715 -7.8764734 3.029377 -0.2347278 -7.7314076 -3.5837004 8.058529 -3.0350614 -3.236374 6.7364078 -6.716819 5.304347 -18.995436 3.4084718 -5.464051 1.331404 -7.792649 7.436904 1.4390228 2.416775 -6.624941 -5.809879 3.1398811 1.7715485 10.415487 -0.6239033 -4.9025116 -0.25985324 -1.7302843 -1.1719577 3.7276113 -2.1259284 2.3590846 1.8893558 1.1986094 -2.9994857 -6.1058836 7.8449106 8.008385 -0.11406864 -1.782367 2.8725297 0.70474154 -3.80504 7.9283066 -4.938775 -5.618454 -4.0672784 2.3266902 -6.483561 -2.9189851 -2.956718 4.6443434 1.5833933 2.5918818 -4.323757 9.22569 -4.0900726 -4.4675198 -4.595246 1.183463 2.8822916 1.7182115 8.36557 -3.386108 -1.8492262 6.0683193 -4.9732857 -7.2724843 2.1860073 -1.9813706 0.49107158 10.0616455 5.0194745 1.6545458 -1.0481557 6.8613434 5.1138167 10.648477 1.0314169 6.3764973 -2.8448215 1.5008698 -7.8469863 4.0737615 -0.07005465 3.4837968 4.7640553	N-oleoyl-L-isoleucine is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-isoleucine. It is a L-isoleucine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-isoleucinate.
91972189	7.6398954 62.323624 18.297752 -32.92213 4.0208755 -93.08287 -3.407711 29.357258 15.25817 25.922768 26.682045 -50.064995 -27.522139 9.207049 3.7398582 -18.653358 15.756017 0.8366295 -121.368286 49.405403 -52.313892 -73.91591 -41.800415 -67.03484 -43.294605 37.20886 14.068895 59.376106 -20.852928 -42.377716 14.757203 -32.01628 -2.0037513 55.10974 85.18842 25.250639 -30.31657 92.97937 -10.516182 25.558037 -54.43442 -9.784009 -7.044811 -15.65507 -60.999866 -6.2415814 -12.01149 34.19139 -15.061187 90.08561 61.056953 5.4627028 51.684193 28.415136 65.551895 -22.518486 1.3993874 31.47911 -18.57092 -25.219984 12.645481 -73.67979 20.251661 89.739334 1.4392393 1.9821639 20.868797 4.8900356 21.095333 -22.930954 -3.5518575 15.202725 -62.725163 42.010395 -6.351716 -9.556673 -60.806885 65.55035 5.0164275 25.361286 -62.413208 -34.777275 -11.5572 35.032475 27.748915 -19.807283 50.898182 26.647287 84.9479 -32.639587 6.421768 16.35147 17.181637 7.1500406 -6.747225 -5.358941 42.206276 -2.7453008 21.42636 12.717093 60.748074 18.146711 -69.4565 -16.458254 -6.7696095 26.016994 -2.061288 11.33644 16.22084 61.13486 -47.948967 27.899775 -23.008104 -6.9501166 58.864494 -29.648966 -26.546297 31.798231 61.725025 55.02207 69.422844 28.522303 -83.58389 -15.641476 37.761665 -113.18464 84.24864 80.96192 -35.91358 52.53706 49.61279 -5.382095 -68.14631 75.7399 108.521034 -3.5099294 36.17937 3.2739315 112.421326 42.715374 -48.45846 0.13347009 6.6395884 39.276997 118.02605 -95.72214 -38.70667 99.10916 -68.566376 16.25192 41.94402 19.455078 -69.39107 19.773241 -17.755745 41.147934 96.34885 85.44548 120.22277 -22.391647 -95.96796 7.3189845 -61.244938 -30.089144 42.106632 -12.567034 126.01692 51.24639 -60.33384 27.110914 44.5329 74.01367 27.215645 -8.31535 -24.560398 1.853797 111.35291 68.46218 -55.989326 -56.245068 -26.95541 4.100692 -58.150635 12.623332 42.514557 12.652344 1.9020579 -16.882662 40.91142 32.773273 37.987377 77.70348 4.9665008 13.3157 1.4575453 30.97319 26.094143 30.096802 19.376064 9.241136 -32.366386 -8.845302 42.943222 61.948494 35.38354 -26.63976 2.1883173 -0.1992167 7.34534 42.33294 2.2431512 -12.677244 -7.6671124 -41.32016 -13.183353 23.104763 -39.477016 -5.116231 61.429024 -28.926838 -24.271242 18.561392 -22.937605 60.217697 -94.421165 -27.312887 -53.045002 24.207697 -18.818575 44.28032 7.1592445 25.495337 -16.278408 -19.338808 5.269534 1.3941108 85.11629 0.057127852 -67.4628 -26.111654 -8.771719 -12.4065895 10.6183195 -17.98395 55.86239 9.905202 2.9106822 -34.890602 -24.87872 16.477592 43.51265 9.698206 -24.61824 26.695738 23.013006 17.138626 26.3193 -80.61073 -41.210793 3.884136 -18.162457 -44.30839 11.87122 -20.790716 39.462242 -16.551714 27.508432 -13.62273 60.405216 -29.139246 -11.740338 -5.218042 5.5594306 0.078616075 65.22887 90.95212 -27.972013 -52.860565 44.65323 3.337744 -13.1470785 -15.200129 -9.436399 -2.1094441 65.31119 -17.470873 -12.28052 -19.783165 57.74175 17.093771 50.621574 -25.286282 88.663635 -17.836035 20.47932 -90.49878 3.0861855 -15.641191 47.883743 43.381233	Glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A is a lipid A where the free primary hydroxy group of lipid A has a branched hexasaccharide attached. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-).
93078	-1.5626359 4.7202764 -0.9883376 -5.4462013 0.08964504 -8.188568 -2.2463074 3.3731015 -4.643523 1.2064488 3.3444347 -5.912601 0.37241715 0.10052633 -0.050029486 -3.1332526 -0.008600701 -0.23865394 -7.7386484 4.649765 -5.874399 -3.854074 -1.3880711 -5.9299774 -1.0439813 0.47456738 1.53965 3.2097113 -2.954148 -5.945137 -1.2806894 -2.7363296 1.8120412 3.5654557 0.51239026 4.597408 0.7293267 3.5877254 0.9099565 6.20499 -3.8237343 1.8794202 0.44774455 -1.3998501 -7.3347535 -0.9921874 2.2920544 0.54483753 -2.8657148 4.2909017 5.46066 2.626346 0.36476302 3.5185566 1.4622929 -0.6339446 1.0346073 -1.0330487 -1.9090071 -1.399809 -0.45353517 -2.667745 4.2606544 3.8684056 -4.549134 4.494039 2.0147202 1.3464804 -0.30906263 2.0885012 0.8255874 4.9851017 -4.757061 0.75463694 -2.8369837 -0.80063164 -2.9588413 1.4016099 1.0443689 6.0016127 -3.800648 -4.129003 -0.4332915 3.189896 1.9948782 -3.4187179 0.54389966 1.871564 4.3868685 0.27554983 -0.7195982 -2.3295162 -1.0954468 3.5855129 -0.30391556 1.186597 -0.11760746 -1.1671954 -6.1120806 0.09271466 0.8385667 0.44083786 -3.8376803 -4.6058598 0.70216227 -1.7249652 -1.4051051 -1.1417935 -0.1455763 2.3149319 -3.0052955 -4.7339516 -5.5407743 -0.39003068 1.9006943 -2.6478405 4.111179 3.9971306 1.4344194 4.482005 0.57053405 -0.58199817 -5.3412194 -1.300349 4.8814845 -4.958303 5.7728996 7.9009066 -0.3261783 -0.3881749 7.627266 1.5523438 -5.68295 4.0257406 5.530894 0.035483465 -3.227586 -2.958302 7.551114 0.23664045 -1.2804811 -0.70822716 1.0233544 5.070042 10.198489 -8.420023 -1.69374 3.067666 -4.9032135 1.6787908 5.9239583 -3.7729208 -7.500725 1.9348116 -1.1407702 1.4545304 5.8624105 2.3952894 4.232164 -4.34947 -5.9995193 -0.026732374 -2.662652 -4.5825434 2.37072 -5.4915285 11.585941 2.9348366 -2.888149 -1.0141593 -1.5344702 1.9477723 4.727879 0.5667337 1.046117 -2.9123106 10.171782 4.1763873 -8.3285885 -7.4729605 7.118249 -2.4273987 -6.2390156 1.4578534 5.6220164 3.4463084 -5.219493 1.173153 1.7749286 2.7302685 8.021914 3.0113006 2.0901022 -4.774561 -3.8128014 0.6180938 3.2949185 2.3830106 1.0191071 -2.4606562 -4.4478946 -5.708749 1.1130308 3.3288221 -0.13458665 -1.0359274 4.024061 0.5824608 5.7407312 3.9707355 1.3375494 3.768949 1.1973263 0.20333655 4.3706374 1.3844273 -6.493743 0.3149304 3.3587756 -1.2178404 0.07514899 -0.34167257 -5.0984864 1.9864548 -8.601925 1.2836952 0.23504403 1.5654362 -4.266557 1.885479 1.065941 5.723089 -3.265879 -2.4360418 0.17336366 1.382978 1.3651439 -0.20171967 -0.87426615 -0.3220093 1.7646607 -1.1723522 -1.6532803 -0.04617867 0.9905392 -4.7432404 -0.004798025 -1.2273397 -5.2232227 1.7083993 5.0849614 4.980948 -0.5044459 1.4037873 -3.9322038 0.54157597 6.6381445 -4.038643 1.5720999 -2.4185078 -0.079852134 -5.0937395 -2.497877 0.61554426 -1.6547965 -0.26050034 2.111603 1.755171 3.5838606 -0.6451127 -1.1810433 0.19377826 3.1250358 6.235993 7.8195844 -2.603578 -0.4159613 1.8980279 -2.704717 -1.5680234 -6.2016473 -3.0393472 -1.2534254 4.217289 5.2612233 -1.6061848 3.5555012 0.663896 3.970591 -1.8390099 7.594358 -1.4960158 4.932684 -3.5541275 -0.73749894 -5.159099 1.168882 0.15931796 3.531659 3.7969198	Asp-Phe is a dipeptide formed from L-alpha-aspartyl and L-phenylalanine residues. It is obtained after the hydrolysis of aspartame in intestinal lumen. It has a role as a human xenobiotic metabolite and a human blood serum metabolite.
10452	4.018874 2.8025832 -2.446441 -0.4106235 -0.38264233 1.1921585 -1.6601408 -1.393299 -3.1691294 1.19494 0.3068269 0.20247303 0.10885344 1.3429903 -1.6799048 0.19815317 1.148003 2.200262 2.0034137 2.3534508 -0.42649597 0.36848292 -1.5814936 -0.4762599 -2.002869 1.3980672 -1.3066373 0.018838853 0.3259722 -0.195735 0.67756027 2.3751063 0.40115005 2.905357 1.7696427 -0.912007 -1.6077555 -0.60053617 -1.7832103 -0.5443747 -1.4013224 0.94913644 3.151372 3.2056477 -0.81745106 1.1271394 1.7604353 -2.3099346 -1.3198327 -3.299081 -0.13523299 -0.17540058 0.71341634 -0.016550407 -1.9243699 2.5378897 1.5701684 1.2781779 -1.0517963 -1.2495195 2.1872327 -0.93573654 0.11391101 4.04852 -1.60294 -0.5647012 -0.8870083 0.96204233 -0.9632046 -2.3921437 -0.7992271 3.1259315 -1.690342 -4.269563 0.85004044 -2.52222 -1.6092281 1.6709707 3.0193455 0.43556315 0.5493243 -2.2873638 -0.17124128 3.5231233 0.8901816 -0.07197022 0.7618083 -0.33336717 4.847711 -2.1114068 -1.027923 -1.4152708 -2.7018232 1.6178017 -3.0044365 2.9537005 -1.0983502 -1.452829 -0.70601445 0.58206797 1.9148318 -4.8409114 -1.601246 -1.2062453 2.2487078 0.5209209 -2.505044 -1.8794671 -1.575266 3.5215228 -1.2288799 -0.09500073 -0.49764204 -0.544644 0.99906176 -1.657495 0.49380732 -0.2804933 -0.70655876 1.6021492 1.4909364 -2.224286 -0.9672477 0.4891454 3.4718447 -3.8556604 4.24726 1.1169223 0.6712394 3.2305021 0.2689409 -0.44514972 -3.0304995 1.1583409 3.2440157 -1.3178786 2.5823526 -0.04169549 0.08991752 0.34022292 -1.0212246 0.9594879 2.1170163 1.062531 0.5605484 0.44525632 -2.263608 4.070774 -1.5079176 1.2210715 -0.8224024 0.08282398 1.984844 -0.47548795 -0.39032364 -2.4280834 0.70754933 0.44413027 1.7040565 -3.2694066 -0.2322291 -0.8824097 -4.8765173 1.0098547 -2.7976635 -1.5509994 2.0660927 0.4058696 1.6077889 -0.73619205 -1.3969362 -0.76197827 1.886713 0.091853425 0.41241443 -0.14027998 -0.43002388 2.2640376 -0.9319189 1.6443663 0.25662047 1.4046441 -0.90808016 -0.4490565 2.3808174 -0.19438928 1.5909146 -0.09935261 0.089981586 -0.066565745 4.8951 0.8350789 2.5815973 -1.8332444 -1.030352 -0.32526046 0.80798674 0.6874967 -0.23784292 0.10561241 2.5883665 -0.093651764 1.7595662 0.6835044 1.5241169 1.322798 0.39044547 -0.25410968 -1.1151452 0.99939245 1.7632957 0.21267277 1.0927182 1.1038013 3.0367448 1.8675052 -0.11921418 -3.3022113 -2.0821922 0.36497498 3.8619196 -1.2805046 0.08065656 -2.1444829 -0.70004416 -2.5349855 -0.48906967 -0.97235453 -2.0452168 -0.01707678 -0.5672817 -1.0389826 1.1118894 -0.31844848 1.2894692 2.390275 -1.2927729 1.1615884 0.4710009 -0.6053306 0.87327933 -3.6882648 -2.1077085 0.8950365 -2.6014175 -0.010948479 1.1565768 2.1526713 0.027742539 1.2398701 2.114619 1.3522159 -0.0015084669 0.721397 -0.26838452 1.9396175 3.572746 -1.0304456 0.5743457 -3.429706 -2.474129 -0.07995872 -2.9477787 1.2936952 -1.640208 -2.9234295 -0.18837018 0.4685757 2.6703265 1.3979521 -1.9088048 2.3564634 0.9151809 1.1714035 0.8627621 -1.7693007 -0.49216315 -0.3945045 -3.6153362 -1.805719 -1.0123475 -1.1010861 -0.9148958 0.33815607 -0.7257493 -1.7347376 -0.13316494 0.68549633 -0.6171323 -0.37406123 2.0215952 -3.15809 2.4274492 1.0286499 -0.16004755 -3.6371925 -0.37216255 0.058820494 0.83598775 0.1428542	1,4-dithiane is a dithiane that is cyclohexane in which the -CH2- units at positions 1 and 2 have been replaced by sulfur atoms.
104748	-0.6370946 0.7295439 0.02214595 0.51143646 0.0053028464 -0.5518257 0.6368554 0.42480883 -0.7913419 1.3136213 1.422456 -1.3050966 0.3159034 0.641494 0.51995444 -0.9573049 -0.23711671 -0.72817814 -2.1639485 1.2783372 -2.1139297 -0.055924296 -1.0127237 -1.1650647 -0.8269364 1.3403416 -0.70755565 0.19532418 -0.8526901 -0.84898734 -1.6597829 -0.22098103 0.79965293 1.7014302 0.8592838 8.402765e-05 -1.1328851 1.1778512 1.2628409 0.907382 -0.5234598 -1.2849874 -1.1943761 0.71876276 -1.2364655 0.17963767 0.69686526 -0.5152002 -1.6083635 -0.021496609 0.9641048 0.111012146 1.2606366 0.993767 1.3970923 0.6618226 -0.0152153 0.025974989 -0.8697974 -0.5867249 0.11649133 -0.4251957 0.537642 0.04641746 -0.64504045 0.90361214 0.0032851994 0.35562354 -0.3812198 -0.20485641 0.5115057 0.76178753 -1.3810409 -0.25719008 -0.9353293 -0.7484944 -0.9976702 -0.39819795 0.6172583 0.5095557 -0.03004533 -0.7275588 -0.58658385 0.9688549 0.15296286 -0.37207288 0.20673645 1.2171726 0.31653905 0.79238683 -0.70254195 0.069435075 -0.7540309 0.42959425 -1.1920257 -0.40604454 1.6886786 -0.9314973 0.07374588 0.6537168 1.1547021 0.37051618 -0.40317085 0.387188 -0.22806534 -0.26797915 0.8300262 0.32773116 0.898965 0.8672792 -1.4157519 0.7746972 -0.10865315 -0.17123869 -0.65450764 0.6703698 -0.03252971 -1.3309861 0.78886163 0.52871484 1.2093332 -0.5381844 -1.8096347 -1.2764568 -0.018446341 -0.59446573 1.3459764 0.16007751 -0.061115984 0.6518514 0.65490615 -1.2224655 0.094583735 0.4019262 0.3282283 -0.093462534 1.0915028 -1.0153694 0.99894196 -0.17674956 -0.6939705 0.59425044 1.5866148 1.749341 2.264626 0.23984545 -0.55192065 1.3008913 -0.62814295 -0.18442473 0.2944967 -0.54895234 -0.7956003 -0.3358331 -0.5129088 0.36352393 0.46702036 0.15607205 0.47346428 0.15562463 0.0064107627 0.90834796 -0.7877963 0.40052927 1.1924186 -1.157702 1.1548637 0.8427616 -0.22636029 -0.00033241883 -0.11181991 0.28290725 0.67906517 -0.43094003 1.3017356 -0.58095586 1.9449958 0.2866972 0.6620865 -0.515664 0.01899656 0.72744024 -0.38299885 -1.3215649 0.72836304 0.34688294 -1.6418988 -0.108457595 1.785255 0.3641186 2.4835248 1.936485 0.32535762 -0.46534914 -1.5534418 0.5497196 0.17735355 0.4158938 0.70532924 -0.83422244 -1.3952773 -0.8073093 1.4050287 0.9913511 -0.21889412 -0.46083248 -0.73414755 -0.27449074 0.82683414 0.9489795 -1.0053942 1.6578399 0.36598048 0.43045318 1.3350265 0.2547995 -0.764489 1.0328554 0.63741016 -0.018882722 0.032738402 -0.7298722 -0.3123166 0.52966446 -1.9256898 -1.2616614 0.5756093 -1.2635583 -0.4338461 0.29482782 -0.49648055 2.000385 -0.06256658 -0.38850874 0.55665076 0.2705456 0.3364302 -0.05944939 0.3793112 0.0027481169 0.77430254 -1.0358562 -0.17456175 -0.595209 -0.48594 0.010250464 1.033831 -0.31174022 -0.6887301 0.554536 -0.11384079 0.9298881 0.53295606 1.7543744 -0.55194926 0.71265835 0.96868825 -2.0416167 0.15700984 -0.42139643 0.054554045 -0.39816788 -0.33831224 -0.26690114 0.36129063 -0.4982769 1.2773423 0.57858706 1.4722605 0.656768 -0.5401956 0.69378024 1.4157999 1.3400867 1.0905143 -0.28515172 0.96493816 0.3265807 0.69819474 -1.0403138 -0.74358845 -1.3223696 -1.9169848 0.17500113 2.2709253 -0.6519275 0.23258182 0.26243424 0.7321211 0.39847845 2.3265917 -0.6495987 0.20593745 -0.73219156 0.51472735 -0.09380326 -0.15815097 1.099246 1.0554371 -0.42514586	Hydrogensulfite is a sulfur oxoanion. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate base of a sulfurous acid. It is a conjugate acid of a sulfite.
101770	7.4933815 5.6952043 -3.1408134 -4.529585 -4.834908 -5.1408305 -5.160418 -0.12996921 -0.9673398 8.008142 7.281025 -10.18289 -1.5846947 11.947261 1.364959 0.88631475 8.460781 -3.3987179 -7.5865955 5.457382 -9.222979 -7.235358 -8.817785 -3.1170974 -9.3004 3.0453722 1.2873685 18.066954 -1.4550482 -6.2032847 1.9947215 1.7920274 -3.400147 7.1676893 13.084031 0.7452756 -2.8406348 3.7981584 -6.503657 1.8144356 -5.3365316 -1.2608767 10.972188 -1.6879187 -4.4618864 -3.81511 3.8783178 -0.9890265 -1.6680803 6.2535367 5.732001 -3.1336405 4.6542373 0.36705583 2.122796 5.245461 2.320977 5.772434 -0.9515704 -1.7547996 4.320719 -9.995167 -1.9450127 12.282763 -2.5073538 -1.2550917 3.2482917 4.434539 2.117186 -4.5368595 -5.113396 3.3747222 -7.0541034 -1.5901775 3.844593 -5.2873445 -2.3174977 12.310377 5.380126 4.964957 -3.9801629 -0.425096 -1.6587481 9.504102 4.1184516 -7.6524744 5.031677 -5.4247975 17.268742 -6.721015 4.038777 -2.0534325 -4.0145297 0.69814205 -2.968978 7.1123624 -2.9006808 2.6049519 -4.756355 0.01649952 1.5612769 -9.155838 -8.340084 0.5264777 5.1749487 4.725514 -9.142284 -5.76067 -5.6655607 9.321321 -9.264127 2.2295036 1.9982085 -0.5888814 5.7059584 -6.136095 -1.4588382 -0.18643689 6.8195214 10.356343 4.3849907 4.952924 -4.610954 -0.59676844 6.6976614 -11.952076 10.861274 6.3395643 -4.6949325 7.1666675 7.520357 0.43348545 -11.494621 2.1601856 7.541757 1.1810998 4.997 5.0390816 10.396786 6.4289517 -8.47776 0.8826686 0.267166 6.5598397 0.09978366 -6.4241905 -7.515734 6.0242176 -4.9454517 -0.25458857 -5.2075195 -3.6254754 -8.916861 4.8418884 4.219718 -5.1549044 4.6215444 5.399191 7.185948 -3.3831205 -6.073323 1.9512587 -7.276468 -6.3880115 -11.26879 -2.084721 7.4891887 2.5167868 -3.3841558 -2.6420088 -2.6356847 5.4823136 -0.3531206 2.5562203 -4.324359 -4.7731433 -0.3738712 10.136045 -5.4860682 -1.3408571 -1.0539367 6.084848 -5.806739 0.6369905 6.3118734 1.5483915 -1.6658279 1.3650906 2.6562219 6.335675 7.318128 8.524897 5.2880993 -8.57039 1.7422657 2.1296566 6.998935 1.4766213 3.211691 4.2197385 4.1711125 1.6921381 7.0308285 7.8694773 4.271002 4.4040194 4.0828133 -1.6714101 1.5493473 5.3434663 0.6802846 -3.1471171 -6.1547666 -5.672045 1.6622194 2.7155147 1.2538848 -3.9789722 -0.60803485 1.0020677 4.733887 -6.3232436 -4.4029183 0.49352604 -2.625698 -7.2327805 -3.6185868 0.8448812 -2.13551 7.0181713 0.58512485 -1.6685855 3.7274604 -1.788444 4.586269 2.5818663 5.0083055 0.71524185 0.59677255 -8.370721 -8.312157 -1.445016 -3.2676797 2.0471306 -5.140073 1.2295052 -0.6240086 4.566359 -3.6471505 -4.7164345 3.7262082 1.3663044 -0.9596448 2.9587207 -1.1765924 6.917429 5.686601 -3.4457068 0.105023056 2.409564 -6.020669 2.008065 -5.438048 1.7084429 -4.7058616 -2.3390067 2.6453757 -2.5559752 6.6107655 0.0046981573 -1.559233 -4.1575212 -4.228346 7.8980303 8.468237 -0.96545726 -0.18313122 -1.1436213 -1.9050869 -8.860961 -11.675844 -2.8797004 -0.50521576 1.3427505 2.905426 -7.8405695 -11.9576 -1.7941457 10.62794 4.2788634 3.9240613 0.054157875 12.413055 -0.9105793 -4.985303 -14.231959 1.0005038 -2.487599 0.2403008 6.3397975	5alpha-cholest-8-en-3beta-ol is a cholestanoid that is 5alpha-cholestane substituted by a beta-hydroxy group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 5alpha-cholestane.
25243990	-0.71216476 0.8137383 1.0401024 -2.8509758 1.3530648 -2.017491 -0.5247606 2.0739172 -0.92074114 2.3615615 2.860651 -1.7142084 0.53283876 -2.38777 -0.09296942 -2.1658556 -1.1980271 0.012416899 -2.724983 0.26943657 -2.7289507 -2.5197926 -2.5172918 -4.165219 -0.3947238 2.2480636 1.9312885 2.0058784 -1.411381 -2.339252 0.1139737 -2.6730688 -0.26708588 2.0153918 1.7292198 2.2139726 -0.6989337 4.059702 0.73597205 2.2529464 -0.97188115 -2.7432997 -0.8465269 -0.6732833 -2.8226545 0.360108 0.23447521 1.4527456 -1.0235513 3.43789 3.0477316 0.10688241 2.6183224 2.044718 2.4526825 -2.3200681 1.6295105 0.3769233 -0.13744599 -0.9718679 0.7140998 -1.2817574 1.882875 1.917942 -0.2359316 0.79127014 0.74121404 -0.5784339 0.73567677 -0.03711062 0.082344815 0.63632756 -2.6035883 0.89126426 -1.0395124 -0.1452924 -2.133139 0.5519842 0.69180924 1.2992642 -3.2876375 -2.0232882 -0.8752991 2.201788 1.4760852 -1.3787792 1.5543365 1.2557894 2.9441066 0.15486832 0.013327628 2.255113 0.8393526 1.444089 -1.1447413 -0.75407326 1.158724 -0.1905646 0.5335606 0.54434705 1.5398772 1.5696845 -1.6296922 -0.7580725 -1.205503 0.31839246 -0.05354926 -0.85842353 1.2643598 3.0371091 -2.651457 -0.12707382 -2.5362747 0.5249693 2.39871 -1.0486434 0.1500893 0.91434026 1.024911 2.7244992 3.1114905 0.52050734 -2.3207965 -0.7611258 0.920056 -4.4081717 3.3604984 2.712995 0.20904635 2.7067776 3.0932252 -0.05779779 -2.2148652 2.5184562 1.7193977 -0.48522323 0.6006221 0.2464655 6.2843018 1.2567543 -1.2764369 -0.5795798 0.87891847 3.2006829 3.3173106 -4.6940494 -0.30996585 3.82811 -3.3317761 0.60591316 0.86921245 0.9435932 -2.3002007 1.0496914 -0.3576348 0.17646433 3.6540465 2.583682 4.615334 -0.753598 -3.9302416 0.14033414 -2.0760903 -2.5022407 2.8030884 -1.4101769 1.9663038 2.7449722 -3.862822 2.4605608 1.280294 2.8544998 0.12461913 -0.0053618997 0.11370672 -1.4038855 4.8218117 3.2088552 -3.5610623 -4.798049 1.4959564 0.37436202 -1.2343366 0.97633666 1.690196 1.0425746 -0.9872426 0.24536604 1.6627434 2.0474222 1.9637388 4.2333226 -0.9560526 -0.001058029 -1.7788267 0.8025527 0.31060144 1.9290894 2.0862677 0.7267119 -3.041923 -0.87256265 1.213886 2.5293496 -1.0517416 -1.6951399 1.0355535 0.9747269 0.25423393 1.5627931 -1.2385954 -0.0076848455 0.9639903 -2.5669284 -0.033654753 0.5488527 -2.4641366 -0.40108404 2.1200569 -0.130894 0.17619008 3.3139954 -1.9204876 1.8866808 -3.4404407 0.30857253 -1.3033273 1.3180594 -2.0282738 2.148609 -1.5769594 0.87822556 -2.6668472 -1.559053 1.3503689 0.6269405 2.489425 -0.021159802 -0.5842449 1.1680554 1.7829679 1.3234584 0.9630678 -1.2466948 0.9869512 -0.5458982 -0.028025853 -0.35409608 -2.052369 2.2788548 2.7781987 0.17129418 0.63077855 1.033476 -0.5679434 -1.0717854 1.6926545 -3.4983182 0.0963985 -0.92817974 0.92895585 -2.0992613 -0.42179456 -1.384185 1.1685367 0.2245336 0.95075476 0.78218496 3.7450619 -0.8814482 -1.6712822 0.23242977 1.6502303 1.442249 2.0372133 0.0683389 -0.7279556 -0.91349006 0.80422026 -0.049957924 -1.5769193 -0.03987041 -1.1502889 -0.4928518 3.734424 -0.5237855 0.024127001 0.72985137 2.4726713 0.51734763 4.288272 -0.33987856 1.8961742 -0.5016627 0.43958116 -4.133491 0.6661017 0.030801915 2.450166 1.2375613	N-acetylputrescinium is an ammonium ion that is the conjugate acid of N-acetylputrescine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-acetylputrescine.
5459897	0.9498397 5.643954 0.9083123 -1.3749521 -0.5571964 -6.368139 0.51558894 2.6522164 0.47665808 2.678869 3.3938692 -3.6203554 -0.6807506 0.68585813 -0.57911843 -0.4205328 1.526523 -0.116968974 -7.6310363 4.2870502 -3.9852502 -5.3041615 -4.0380244 -2.780008 -3.7052073 1.148901 1.0749003 3.2988684 -1.9788018 -2.4571915 -0.74719226 -0.95489573 0.21359733 2.2432442 3.8871932 3.3534575 -0.2748702 3.9657314 -1.4618927 1.568394 -2.626382 0.6933319 -1.0057399 -2.073257 -3.7499337 1.1756476 1.4076662 0.3698876 -1.5373561 2.2181945 3.7981741 0.5289932 1.9452543 2.0450275 3.6600173 -0.7311308 0.21900904 0.5364017 -2.1980045 -2.714505 0.024074987 -3.290014 3.5401983 4.850487 -1.1777005 1.0819619 1.5814593 0.26798758 1.4733485 1.2489055 0.48431888 3.447904 -3.6156075 1.5825769 -0.28416216 -0.20863187 -3.4550724 2.3489645 0.48161274 1.9395778 -1.7354028 -2.4077675 -0.8288696 0.47785822 -0.012649611 -1.4673315 3.7913387 2.4577672 5.4351974 -0.85764945 -0.7143553 -0.8857802 1.1164663 0.73691136 -0.59625244 2.2415872 3.3249774 -0.8110739 0.4675296 0.37833804 3.7408102 1.9196699 -4.050491 -3.1726072 -1.3533207 -2.0733519 -1.5935757 1.3680625 1.6295134 3.180224 -2.7312753 -2.4298182 -1.8784266 0.23386142 2.9630158 -1.2201076 -1.3494363 0.6502733 1.3673899 2.5015574 2.9380293 1.4323914 -7.0701685 0.00030365586 0.89434105 -3.1364741 4.8871036 4.9824457 -0.7538022 2.8281624 3.4161181 1.8868659 -4.090687 4.1038823 6.305868 -0.0633513 2.5495844 0.40351588 7.4857492 1.783034 -1.4165816 0.26304868 -0.56781 3.0942848 6.304116 -6.646986 -1.4482876 5.2563376 -3.0233169 2.1514072 3.0993614 0.78260225 -5.1626954 -0.23073229 0.044325113 2.4195168 5.63992 4.9240975 5.4110413 -1.4109046 -4.158126 0.8708674 -4.0364285 -1.8797317 1.01222 -1.7107797 7.1624146 0.53679436 -3.365121 0.9622952 1.6833756 4.502242 3.0798178 -1.2646228 -1.89896 -1.0082787 7.149186 4.2552166 -0.7496052 -2.7329102 -0.51689243 -0.6031897 -3.6112258 0.68023705 3.2801225 0.7120817 1.464556 -0.3801797 1.1627301 0.65165484 2.8717043 4.7308664 1.6820182 -1.8642174 -0.34215736 2.2147355 2.7362266 0.92776936 -2.4549348 -1.2118067 -3.2403107 -1.1036564 3.7449734 2.6439683 2.5482507 0.61808914 -0.67982453 1.5337026 2.113041 3.916077 1.922367 -0.35333028 -0.5688106 -0.6546397 -0.078851305 1.1934891 -2.9617655 1.3244668 5.114346 -0.9487511 -2.528697 0.692552 -0.82944995 3.5021136 -3.8124697 -1.7564782 -1.9166646 2.2520442 -1.8169367 0.74369776 1.230763 2.3660295 -1.9662734 0.1933409 -0.2939136 -1.2397327 2.7900043 -1.2508258 -2.964177 -1.7652683 0.026234284 0.53514284 0.45438957 -0.699037 4.3185787 -0.7783692 -2.1508954 -0.8647147 0.4526492 0.43098566 2.5400338 0.9111028 -0.52577364 0.516472 0.10019234 -0.7629156 0.32811046 -4.054365 -0.6362745 1.3003968 -0.2859391 -2.9708457 0.4950943 -0.77338374 2.0742414 -0.736555 2.4319534 -1.0619531 1.4354007 -3.7770863 0.26171273 1.703874 0.5529181 -2.7875433 5.644086 5.0783525 -1.8276026 -5.2392826 0.14779758 0.6693444 0.69699013 -1.2921802 -2.2543454 -0.010936506 3.2930298 -3.199971 0.68300486 -0.14421818 2.9049497 0.09666391 2.8404768 -2.4824755 3.4276586 -2.699685 0.17056942 -3.425799 -1.90592 1.3476676 3.6540685 2.985482	L-erythrulose 1-phosphate is the L-enantiomer of erythrulose 1-phosphate. It derives from a L-erythrulose. It is a conjugate acid of a L-erythrulose 1-phosphate(2-). It is an enantiomer of a D-erythrulose 1-phosphate.
5833	5.1703563 6.207791 -4.144059 -0.63772 -4.9877396 -6.5548954 -6.7714796 -1.9748423 2.204313 9.114261 8.26504 -6.9246283 -0.6339807 12.892972 3.4300296 0.37692544 11.7663765 -1.3228375 -10.054721 6.521263 -6.1951523 -10.225645 -10.713388 -0.11731014 -8.305534 2.5468569 -0.8490044 16.582542 -0.9800094 -7.7626333 0.36199042 1.0693492 -0.4371362 7.292068 10.622663 1.1370618 -1.7898667 4.708015 -4.5364428 0.67577153 -4.9551406 3.284628 13.956473 -1.6608341 -1.2104769 -4.7984347 3.3221629 -3.5648541 -3.4927711 4.5595174 7.036281 -5.0905433 5.0052 0.27563435 1.905504 8.184219 -0.27610427 5.0651584 -1.1451993 0.06251381 6.0749464 -7.064999 -4.9926867 10.431299 -4.304923 -1.9221532 2.9731848 5.599876 1.4032634 -2.2157214 -3.5240085 1.2018931 -5.035398 -1.7079425 6.5021515 -6.2826443 -2.7888536 11.16423 5.2964935 5.7602863 -3.351666 -3.2681851 0.2267492 9.907202 2.5190003 -7.870337 3.600126 -4.9375806 14.404558 -6.3150296 4.3754025 -1.382226 -4.861639 3.258257 -4.660605 6.6109953 -1.8366576 0.37212035 -4.67022 -2.9468174 -0.85659885 -11.62623 -9.210992 0.4626311 6.8819113 4.42859 -7.1214952 -9.643882 -6.063434 9.440028 -10.020515 2.2081528 3.4086916 -0.9810299 8.080258 -5.1524897 -0.68788844 -2.0151742 6.027298 8.365559 2.638958 4.170883 -4.7643294 -4.565319 10.878466 -12.003316 12.966087 4.7572246 -3.9231796 10.887716 4.518693 3.1347847 -10.967103 3.3703325 11.051674 4.20794 6.0940795 5.052193 9.00664 9.711186 -5.5461087 -0.09195939 1.030138 7.7434893 1.1141864 -4.629477 -6.9863896 4.8357396 -3.3803167 -1.3195844 -3.8775308 -3.2774634 -8.155522 2.2976906 4.0310397 -3.3878617 5.9367957 3.231391 5.839153 -4.9044385 -6.242684 3.6492958 -8.975878 -5.1621475 -11.35608 -2.9299498 9.783416 3.304557 -6.9354177 -4.1109576 -1.0155818 4.557164 1.721053 1.8786793 -2.7885673 -4.04408 0.4198685 9.402824 -2.3511353 4.6724463 -3.224012 6.048541 -11.220591 -1.5745832 5.5066433 0.7189444 -5.2484202 2.6406193 2.5132103 2.2126124 8.863222 6.3699207 7.567484 -6.4670033 1.2393355 1.6349423 9.636823 -1.1954567 2.0654318 2.4461477 2.1906111 -2.4990907 5.5714297 8.799343 5.1361036 6.844189 4.7833138 -2.9371276 2.0192528 4.8717184 0.07541813 -1.0141506 -3.2011275 -6.775465 4.4056096 2.9329488 0.5868716 -4.6976514 -2.26602 2.8240066 6.312814 -6.8462186 -4.8524804 -0.055927843 -1.0148274 -8.75883 -0.80354285 0.38315272 0.18576968 4.2379327 0.89293784 0.23321286 6.520591 -3.0353599 1.8898381 4.570858 3.1818697 0.45446432 -1.8195543 -10.427368 -5.1327915 -3.5411477 -7.3562846 2.0595577 -6.784519 -3.5523937 2.5477774 5.4549546 -3.022293 -6.0359173 4.344546 2.8429177 -2.2030365 2.2465794 -1.5435342 6.72634 6.8556795 -3.3100574 1.9481202 0.034911975 -6.593656 1.0304958 -6.2635045 1.1461879 -7.8790994 -6.16824 1.754565 -2.1473567 5.8075967 -0.17488177 -0.53953695 -1.8695627 -3.6620727 12.5618515 8.245846 -2.9775236 -1.8981338 0.019034706 -3.5548072 -9.134768 -13.593691 -4.8118997 -0.6054775 3.617249 1.3729138 -8.049904 -11.679953 0.59377396 11.097355 4.715293 3.1864858 -1.148413 12.751251 1.471031 -3.754078 -11.354399 3.475521 -4.46124 1.8462852 5.4176536	Spironolactone is a steroid lactone that is 17alpha-pregn-4-ene-21,17-carbolactone substituted by an oxo group at position 3 and an alpha-acetylsulfanyl group at position 7. It has a role as a diuretic, an aldosterone antagonist, an antihypertensive agent, an environmental contaminant and a xenobiotic. It is a steroid lactone, an oxaspiro compound, a thioester and a 3-oxo-Delta(4) steroid.
46906103	-4.176188 9.069438 3.395956 -0.27102134 0.25931892 -29.553682 2.7544088 -0.1274415 15.685285 6.1529927 0.6411693 -7.2324634 -12.818101 8.126417 7.992378 -4.9214063 6.020583 -11.01575 -31.084488 16.170956 -9.816346 -19.377382 -13.543648 -7.9281864 -10.770243 1.8085628 3.0652769 8.639136 -0.82973367 -6.225542 1.2463121 -1.6635816 4.066108 13.798615 20.559328 2.320796 -7.128541 13.690648 2.9003694 0.21977079 -13.937847 6.3715515 -1.0863314 2.6775494 -5.3065686 -0.37201202 0.24902935 7.349688 -3.299295 27.802866 9.288927 -2.3348713 14.369145 4.0942106 18.44728 2.6810744 -7.34533 13.025479 -5.4775977 -4.011645 7.113208 -9.710327 0.98760486 7.4573436 -11.166539 1.1465172 6.510085 5.93307 0.32867026 -8.244624 2.4197054 5.3071427 -12.452685 4.5095916 -0.9785085 -10.806453 -23.705736 15.927705 1.5286827 6.2335744 -10.706557 -11.039141 -6.8626986 5.2490234 7.2628345 -4.2496653 7.7978144 4.9228296 10.62583 -3.5573614 -1.4380226 -0.9096349 -3.2215874 6.610111 -2.2955863 -6.5035896 13.312908 1.8986522 -0.76422966 -4.2512097 9.541298 -1.1441483 -18.858475 0.042515688 11.986354 4.953919 -4.0721393 -0.27355415 2.3039045 5.954433 -12.854464 7.6686673 5.361706 -3.19581 17.617298 -12.072817 -4.36532 8.751175 12.213009 13.332319 12.739466 4.45881 -15.174908 -8.22919 10.139007 -23.773922 22.635567 9.703942 -16.149996 10.558819 0.7276177 4.7010775 -15.185143 22.243486 26.801514 5.6319666 8.481939 -5.0046406 20.91814 17.46028 -11.6063385 -1.0833292 4.6666007 5.1978393 30.249056 -10.581721 -11.218654 20.882915 -15.087407 2.3502684 12.273968 2.7728684 -9.153184 2.6504939 0.8344779 8.126671 24.384396 11.172458 25.075544 -5.291529 -24.19119 1.4967082 -12.32034 1.1240991 6.602003 -4.521617 37.229515 9.448985 -16.408632 -1.5627892 12.198601 14.895299 11.86827 -2.1539335 -4.4289327 1.5876498 18.880419 18.519646 -4.6939645 -2.7148354 -13.026334 5.4444585 -14.431511 0.70800537 2.3754637 -2.7270315 3.2906938 -9.8220625 5.5028043 -0.84678626 10.557777 8.007031 5.7306643 9.692525 0.71741974 7.3682494 5.6736493 1.9200113 1.9164966 1.8517959 -1.1143212 -4.538926 9.165488 19.027885 6.7842426 0.54315376 -1.748508 2.2581205 0.89531565 12.439777 1.1091182 -3.2333426 -10.289139 -4.5801444 -4.0412045 10.703062 -3.4413888 -2.032464 5.2126775 -7.8058085 -4.7609906 -1.4835722 -3.7506545 12.926252 -5.264293 -13.825873 -11.610164 6.8448935 6.16269 7.108287 0.52063686 6.5307865 3.090286 2.9107273 -2.8972425 2.2720156 14.667751 -0.9378566 -19.467623 -8.117214 -4.210302 -2.0694072 -1.6200199 -1.6517555 8.774967 2.290773 4.657415 -9.769185 -4.937774 -3.8947275 4.8472157 5.2389617 -8.246518 7.4039545 6.4153104 10.489972 1.1578927 -19.439728 -6.970552 5.0639653 -8.459579 -8.7327795 4.1277003 -0.66911244 1.2795832 -7.0369787 8.749647 7.914498 12.304863 -1.4429888 1.2154074 0.074233465 1.8495699 4.610669 20.966002 16.803444 -2.3106437 -9.535071 9.866767 7.067256 -1.6529648 -3.710403 3.4434893 2.1767204 14.858803 -13.431536 -5.469402 -4.969419 17.29159 4.9161544 9.918743 -10.578645 23.490227 -3.254607 4.137449 -19.987114 -3.718762 -6.1144943 13.186672 5.1874547	Beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc is an amino trisaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue, a D-galactosyl residue and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc(2-).
93017	3.4765882 3.5158033 -1.7299396 -2.2306774 -2.709803 -4.963291 -3.6728919 0.32620978 -0.7618069 3.9289832 6.766175 -6.333966 0.13619593 7.86992 3.374718 0.5008032 8.164978 -0.14860591 -5.5686455 4.24458 -3.034283 -6.0235167 -4.0180078 -2.2868218 -1.9866036 1.2529418 -0.69462603 9.37557 -1.701264 -4.092511 0.8030594 0.097696304 0.85748225 4.5843186 4.379078 1.4281902 0.13410358 2.7796235 -1.2183888 0.3240489 -5.209489 3.0542243 9.021548 -4.0339017 -0.63001186 -1.2863034 3.6522899 -2.034596 -2.6425612 3.0845313 4.6999235 -2.201936 1.6592417 1.8686649 -0.38161278 5.9994335 -2.325232 3.2269335 -1.2632216 -0.091421686 2.9398673 -3.9378345 -2.6941829 6.406872 -2.3621035 -0.96684796 0.95198697 1.9266282 0.1325464 -0.4991992 -0.8019661 1.1107593 -3.043714 -1.4366277 2.179398 -4.271883 -1.2101121 7.924685 5.000235 5.2961903 -0.8664578 -3.2938514 -1.6106821 4.66047 2.207015 -4.206169 0.14278746 -3.3573 8.967603 -2.759467 2.5634525 -3.4632766 -4.056606 2.3346028 0.19180593 4.525609 -1.3186152 0.96816456 -6.850813 -1.1957947 0.12193483 -8.25029 -5.5750213 -0.23794061 3.6155636 3.0909219 -4.986005 -6.720411 -2.0462427 4.6382313 -4.5604544 1.6023529 1.3918095 -0.8820978 6.7501016 -4.38965 1.5737858 -1.1444035 3.0977132 6.655853 1.175231 2.5785565 -3.5574927 -2.300366 8.116734 -6.750194 5.7964344 4.259275 -1.3626128 4.5966434 1.1733785 2.0859601 -8.926037 0.79812646 7.419628 4.273307 0.98525584 0.80648875 6.923192 5.469062 -4.058974 -0.4185182 1.1164047 3.9635525 3.0394995 -6.2891536 -5.6472197 3.1344738 -2.2750401 1.3688548 -0.77037627 -2.44061 -7.1322637 1.4965477 1.8989958 -0.1371674 4.0545373 1.7146623 3.1972172 -4.1651993 -2.6798882 0.29383034 -4.5521636 -2.6347902 -4.393826 -1.9597014 8.439612 2.4207897 -3.3305588 -3.8640745 -0.42540693 2.3182757 2.9621797 -0.093829274 -0.88168997 -1.6445563 -0.043959096 3.6915212 -3.8259566 2.341388 0.7176069 0.93643296 -7.3275495 0.04696256 4.4213505 0.016993552 -4.6394653 1.6202507 -0.9295824 1.9548239 7.3151245 1.788119 3.878035 -3.7971802 -1.5870237 0.21959174 6.296737 -1.667588 0.7134719 -0.022142868 2.4153996 -1.8928225 3.9781802 5.3152313 1.8033541 2.5577083 3.2837746 -0.7208748 3.1538122 4.5516725 -0.23128492 1.6822367 -2.3603425 -2.8501208 5.2693286 0.25854 -0.86746013 -2.4761412 0.9359455 1.415069 4.7533474 -5.068795 -5.802205 -1.4865541 -2.712694 -4.7603316 0.8254993 0.49415016 0.15896736 1.9810418 0.58247566 3.668134 2.461386 -2.6145859 -0.20416987 2.4907928 0.6724155 0.7853842 -1.5581576 -6.2837996 -2.4465897 -2.5426562 -5.3329196 1.9978563 -4.4790087 -2.8202946 1.5320091 3.7138166 -3.418071 -1.7277209 2.4172063 3.8715456 0.21548627 0.45264515 -1.6028072 3.8951313 3.960783 -3.681302 1.5504123 -3.1236157 -4.95485 -0.42101464 -4.7260056 1.5731862 -6.718968 -3.6092668 1.1148269 -0.8074795 3.9932806 0.22095397 1.166106 -0.7765755 -1.46137 10.250845 6.389981 -2.4104557 -0.98981005 2.2487566 -2.8413312 -3.7903206 -8.438545 -4.883067 -1.87783 1.9129229 1.593889 -4.768786 -3.507994 -0.34751517 6.7714877 2.0495768 3.7134705 -1.276102 8.31776 1.1527774 -1.9524302 -8.119935 1.3093463 -3.4111848 2.3486135 5.196984	Podocarpic acid is an abietane diterpenoid lacking the isopropyl substituent with an aromatic C-ring and a hydroxy group at the 12-position. It derives from a hydride of a podocarpane.
79723	1.3340416 3.4828482 -1.5513694 -1.8382083 1.8695006 -5.193571 -4.9441857 5.2388725 -2.724512 3.985557 5.9278626 -7.0170016 -5.3035192 5.555692 1.4542416 -5.1184325 2.2494385 0.20396331 -5.0706615 4.9859214 -7.545306 0.7649677 -7.571449 -7.068136 0.8550908 0.54003644 1.663782 6.510386 -8.517618 -1.8922884 -2.590275 0.60707104 -2.1395307 7.171432 1.1867943 2.1000755 0.18028857 6.818973 -3.9906132 -2.6732678 -3.9899127 -3.925044 5.7716722 4.1652193 -6.201757 2.5729446 4.6570044 -4.558908 -1.8449515 3.2649984 1.0198026 3.253452 3.5706644 0.98627114 -4.933243 3.0673406 -4.0427 1.2772981 -3.3728662 -3.8621068 5.037531 -1.8608354 -0.37550318 2.8006139 -4.051665 1.162415 -0.91428256 -1.6227921 1.9721757 2.0647867 2.7380264 -2.5395293 -0.13319916 -0.56252974 -1.1381048 -3.9956737 -0.14166383 9.896071 6.512049 7.35061 -1.1517063 -5.400244 -1.5437931 4.614502 1.9046113 -4.4812922 -2.0725121 3.457705 8.614672 -1.8011899 -0.23182082 -0.73312736 -4.402911 1.1783863 -3.1890364 3.4137123 0.30677575 -2.7246618 -2.5766578 6.038101 -4.995763 -0.1963265 -7.149632 1.8027139 -1.0144215 2.4949448 -2.5406053 -2.238707 1.0260909 3.5339072 -8.7383995 0.94326854 -0.37366492 -2.3271487 5.8475413 -2.2168791 -1.1667935 2.5244193 -0.98535436 10.583978 2.8198104 1.5870049 -5.9755344 -1.4622419 3.4020123 -4.3104067 7.6712403 2.254673 1.8476713 4.7544346 5.008245 -3.215223 -4.97526 6.616633 3.8292246 -1.57051 5.1515627 -0.5321634 4.0880046 2.3907068 -5.961653 0.41353732 4.38133 1.6929173 7.6368012 -0.67632926 -6.9966 7.6361585 -1.8546497 0.59138715 4.6717243 -4.787065 4.090827 -3.2183757 -2.0486796 1.2036024 2.2647314 1.7817019 5.9111567 0.91868186 -2.7592561 -1.3665819 -10.001545 0.20175897 -0.14219546 -4.4110947 6.794549 1.0579795 -3.0734534 -0.3004595 2.6225972 0.824123 3.8361173 -1.9546561 -1.0717746 2.5271225 5.13545 6.295473 -6.147905 -2.63459 2.2181828 5.904031 -3.5109031 2.0516229 3.1537337 3.9369931 2.6134539 2.081676 0.75686973 2.8996375 6.8001823 3.808401 4.4334087 2.387596 -3.0945559 -1.0725496 2.0539923 1.4390118 -0.046703476 0.5967083 -0.24140769 -6.879883 4.0987372 3.7172732 3.069264 4.654538 1.1396203 -0.10136144 0.3928954 6.0888658 -1.0877681 -0.61944425 -0.93174917 0.32203445 4.679415 -1.9109789 0.76820236 -5.7632146 -4.722284 -0.026035186 -0.08305626 -1.6056644 -5.310499 -1.7494385 -2.9565759 -5.6951995 -1.7321777 2.5425606 1.4076147 3.2676227 -2.398143 1.6181471 0.27775928 1.7501017 1.2313606 1.0846922 3.3014536 1.6557167 -3.3486176 -2.1864326 0.7657372 -4.921119 -5.226784 -0.627352 -3.085462 0.3655275 5.649846 -1.1880468 -5.065198 0.7627303 6.0951977 4.344258 5.853698 0.28906792 -5.1175075 -0.38257217 2.4919777 -4.86353 -1.4881499 -4.889591 1.5912406 -2.8042235 0.5717573 3.6883264 -0.07483725 -3.686144 -0.20836928 0.5112681 2.9635859 3.7828207 -1.4996059 -1.5978503 -1.4129424 5.4847794 8.978761 -0.5814173 -4.0652494 -4.1270695 -0.9996041 -3.7591991 -7.3148384 -1.4922051 -3.2158327 0.7506131 8.689498 -5.065054 3.7293677 0.15463063 6.710886 1.7950116 5.5120745 -4.9186153 8.571908 -2.602644 -0.052361812 -5.233813 -1.0873809 0.010867309 4.637912 3.1095686	2,2'-piperazine-1,4-diylbisethanesulfonic acid is a Good's buffer substance, pKa = 6.8 at 20 ℃. It is a conjugate acid of a 2,2'-piperazine-1,4-diylbisethanesulfonate.
994729	-3.246211 8.003841 -3.257154 -6.9067345 1.887222 -8.968756 -10.470572 4.460061 -5.7439756 2.5313377 7.824237 -8.885113 2.186888 9.543694 5.289424 -3.027122 0.97980034 0.8129482 -11.731659 6.295796 -8.293505 -1.6799315 0.52890515 -9.85042 -0.9146973 -1.9775693 -1.830725 9.508696 -3.7881093 -6.543058 -0.27965993 -1.2407937 3.5074031 5.121011 -0.2495505 6.6200194 4.4718695 2.948609 0.63213444 0.44809717 -3.0413504 4.95927 1.045227 -5.46036 -3.2342653 -5.6392775 11.17373 -6.100511 -0.56160104 5.02418 10.608457 0.84699076 5.1495566 4.65228 -2.2225857 -2.1707194 -2.8755844 -5.406372 -7.7161016 -0.1061143 -0.91222167 -1.7269154 -0.39650202 3.8025374 -2.5051138 2.6701112 -0.10250686 0.64115584 -2.1165018 3.988329 -0.34626862 5.292006 -5.619608 0.8442676 -5.2621584 1.4832027 -8.046273 8.161757 7.994706 10.8823185 2.8947768 -3.694886 2.4604628 0.507476 -3.2805777 -2.2583232 0.80349576 -2.9424691 11.248922 -2.908274 -5.7614293 -11.332424 -1.2946644 2.1998 2.1222572 1.9050956 0.17279331 0.33550018 -8.943034 0.8745244 -4.3207445 -5.256168 -6.5264974 -4.679107 3.8578186 0.28759223 -0.5864177 -7.1737432 0.7094103 3.425187 -4.3304305 -8.28809 -7.9553475 -3.2380438 7.7382746 -5.4022107 5.480048 4.206385 1.8255502 7.9956203 3.3230145 -4.2139497 -6.702418 -1.1002598 12.683257 -8.633178 10.62748 9.418731 0.31844655 -0.1619448 8.687941 0.6130239 -11.406033 2.266033 8.435707 4.6423826 -5.3623967 -8.469542 2.03968 6.494902 -2.7746778 -1.2754672 -2.380611 5.1536255 12.075165 -11.154378 -2.1313903 0.86825156 -9.945242 2.1965907 12.826797 -7.078738 -17.032778 3.3428767 -1.1869495 -2.547775 2.610367 -0.19844511 1.9169666 -12.312212 -0.41804338 -1.9614407 -6.518885 -4.0244064 6.9485583 -5.1058574 13.6580515 4.8969784 -3.4649494 -4.7695785 -1.767443 -3.847718 9.038037 -1.0604359 5.2592945 -7.0174956 4.93227 -0.51188403 -7.630065 -1.0153855 10.553058 -0.96236646 -5.41612 -1.1492414 7.0384674 0.59758514 -10.462198 5.7169046 -3.811641 1.319617 13.000109 -3.8196068 -1.8898683 -4.8042417 -6.1560473 -5.4557934 3.1969857 -0.035301164 -0.9235172 -2.6401467 2.564042 -12.244847 1.4546567 4.0203 -1.3555534 4.3005004 0.532843 -1.7311856 10.755405 4.1646323 -1.9027593 9.930242 3.3585672 5.894614 7.2271996 4.6134214 -4.8146577 5.0636296 -1.8198785 -3.4411879 4.1697774 -14.7557125 -11.097891 -5.5531526 -10.500253 3.4584527 10.755138 -4.9995956 2.1931062 -3.7762847 0.40673387 13.814376 2.7533896 -6.21201 -2.2389717 2.1450226 -2.3461583 0.8239473 3.2990162 0.14635979 0.9421378 -6.212672 -4.4997644 -0.039245762 -0.17196742 -3.4709408 6.6004725 0.2884417 -7.243285 2.6572666 3.1968315 7.147626 8.272808 -2.1378825 -7.606289 1.0568513 5.955689 -4.9298 1.4161733 -8.418542 -1.6260962 -2.3589709 -8.700448 7.13361 -9.071558 -0.060838453 -5.0138593 1.7925525 1.3428881 6.263921 3.4104598 -2.9548557 3.3537285 11.820956 16.197243 -7.8770757 6.5291696 6.881995 0.11718044 -0.5879563 -9.415791 -10.62317 -5.748167 11.435283 5.7258782 -2.6348758 5.895608 -3.3157923 4.6008205 -3.3800728 3.9771342 2.745809 8.378423 -6.3691525 2.3820996 -6.1542306 0.6871207 2.0482428 -0.6839504 5.1074557	2-(3-isopropyloxyphenyl)-N-(pyridin-4-yl)quinoline-4-carboxamide is a member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 2-(2-isopropyloxyphenyl)quinoline-4-carboxylic acid with the amino group of 4-aminopyridine. It is a member of quinolines, an aromatic amide, a monocarboxylic acid amide, an aromatic ether and a member of pyridines.
25201999	-0.31633306 9.178865 0.5233655 -2.5669875 -2.8452222 -15.705572 -6.5668206 -1.8593963 5.198479 5.2494245 4.20706 -7.463168 -4.041671 13.067876 7.4536266 1.0066084 11.819815 -3.2494872 -18.412607 12.953128 -5.963221 -10.825134 -8.540306 -9.249984 -7.2465754 2.5416164 0.65234756 12.3697605 -0.093876876 -3.3573592 2.3087423 -2.4772666 4.058825 10.806504 13.538985 0.4759415 -3.3601313 9.534858 0.5719094 -0.6747511 -9.940815 1.5217705 1.4421182 -2.00323 3.2639122 -5.3234816 2.347963 -1.2179182 0.40224004 16.774744 9.108928 -5.055708 8.5403385 3.186047 8.836695 4.5151286 -5.964996 5.0403304 -4.122212 -1.0865667 -1.1247655 -7.4578395 -5.453868 9.918271 -1.1510434 -4.065841 2.0085337 4.858988 0.5251285 -3.6916387 2.5411475 5.5883417 -6.7412124 1.939429 0.5053866 -8.702642 -17.31143 16.467676 6.3820815 8.420858 -5.1315503 -7.069744 -2.4613461 5.572898 5.4174166 -5.4513474 2.5612757 -1.9073828 14.3599 -7.180054 -1.2927415 -0.2833089 -0.5404425 3.102431 -1.8797175 -1.266896 2.8253424 1.2885079 -2.0281932 -4.2272024 8.935607 -9.490281 -15.127935 -2.3832116 10.130292 4.5560603 -2.1876607 -6.0011287 0.34995675 5.2967386 -5.399431 1.4567575 0.03990227 -0.76373726 14.001278 -10.77666 -2.7636364 1.7012203 9.414078 8.005786 9.135449 2.8721817 -9.965059 -4.354499 11.026651 -19.585081 15.179936 5.527608 -10.7806635 6.209718 1.6833675 1.1277688 -13.99439 9.853643 20.683418 8.457699 4.2367635 -1.726176 13.69761 14.063711 -9.024214 -2.3854053 1.321381 5.268409 16.664978 -9.33009 -6.9504423 11.075072 -12.129759 4.431576 7.175077 1.8731806 -14.832027 3.3192945 -1.8271862 4.6322384 14.730899 7.7534475 12.5029335 -8.1735525 -15.716715 2.4000568 -5.686543 -3.4825711 5.4519014 -3.9898539 23.673473 8.588883 -9.274774 -1.6287929 1.4752392 6.878681 7.915733 -2.8470519 -0.7082215 -0.2834429 7.539176 10.527064 -3.4154987 3.542242 -3.3665752 0.7914849 -12.496134 -2.6513517 6.0279555 -7.155388 -5.10806 -2.6693099 2.2938 2.872002 8.096146 3.6436894 2.6970851 3.8882396 -4.8740506 5.078136 7.7659945 -1.9240639 3.5531433 1.9216229 2.7415698 -5.025558 6.67459 11.234324 1.8101441 -1.962948 -1.3011435 0.19238439 0.6480639 8.096517 0.46170628 2.6238422 -3.3491862 -6.676495 1.3455436 4.448707 -2.6952538 -1.4322394 1.8200148 -5.2456017 4.3364406 -5.196455 -2.7231727 6.402533 -9.201883 -7.9879003 -1.9749441 -0.011873752 1.553357 -1.5394397 4.653476 5.3056283 5.163351 -2.810814 -1.3651485 2.5802662 6.863273 1.495044 -9.773024 -5.2293215 -1.3994902 -6.8902645 -4.994802 -0.5987711 3.5124228 -1.9032332 2.7871807 -2.97343 -3.5798254 -1.3192978 5.1564093 7.190326 -2.8205996 3.3200204 4.547237 5.509778 4.63075 -15.87863 -2.748653 -1.0587802 -6.8231263 -6.614946 -2.6568844 -1.401303 -7.7296276 -3.632926 4.087897 2.961653 8.166046 2.3933175 -0.41008723 -2.6308208 0.9490721 10.03297 13.650627 3.3263574 2.4019535 -0.44526964 2.348611 -0.4261719 -11.326499 -6.0828886 -4.78039 3.3408155 9.832179 -10.700944 -3.9368198 -4.242557 12.648195 1.9289032 2.743215 -3.2357972 18.035414 0.09418392 3.8897202 -12.88828 3.5586293 -7.403462 5.993364 8.03826	Deacetylisoipecoside(1+) is the ammonium ion resulting from addition of a proton to the nitrogen of deacetylisoipecoside. It is an ammonium ion derivative and an organic anion. It is a conjugate acid of a deacetylisoipecoside.
25229593	2.8576996 8.365713 -2.8898313 -3.3120942 8.234153 -8.275494 -11.973521 3.7465777 -10.469322 6.5641766 12.203662 -9.487399 3.4176347 18.358337 7.567554 -7.179466 2.973099 3.227981 -13.622892 5.394282 -3.051424 -2.9224284 -2.368119 -6.2876496 -2.1036813 2.8225956 -2.2080483 11.496173 -2.9112973 -11.964154 -3.35599 -3.9833326 1.919587 1.1880512 4.0764766 6.3279734 3.81918 7.2553945 -0.4342621 0.5477164 -3.532906 -1.567366 3.956647 -2.0187595 -6.867221 2.84655 11.051172 -6.9967947 1.0457428 -7.447352 7.730776 -1.3228492 7.2970405 0.27360597 -3.95676 -3.7676952 -6.036632 -4.93063 -4.73517 -4.0878906 2.6685922 -1.086552 -1.8504739 3.6847658 -0.654108 5.3259606 -4.814976 -2.020771 -3.6833675 -3.7991428 1.8065622 0.7787993 -3.0976646 -0.37552983 -0.60936445 -1.0129019 -9.345338 9.1943865 8.545098 11.144957 7.0533886 -1.7988799 0.9000746 5.7219734 -4.9600773 1.1921213 1.3400948 -4.247233 11.087185 -2.5222387 -3.919971 -7.4955587 5.402844 -2.0556686 -1.7765204 4.593986 -1.2348253 1.8420448 -8.689156 4.1185665 -2.0687487 -5.545026 -3.6659758 1.0613396 -3.8694053 5.2356324 2.2676344 -6.8551846 6.4147115 6.428272 -5.0035686 -2.5233455 -12.850944 -10.054001 8.449617 2.3095603 2.3792832 4.6764965 0.5065148 11.8681135 9.374558 -6.0130157 -2.9246173 3.798037 11.813083 -21.333937 10.990386 10.17629 2.2164884 7.0233817 6.8553433 -5.944583 -9.442993 1.0004537 9.036306 5.532924 -1.0443515 -8.782441 3.3746667 6.3168535 -5.231757 6.805831 7.9515653 3.2294466 16.495726 -7.6328588 -3.8272266 6.200917 -8.632487 -0.051616646 12.584357 -10.688578 -18.117933 2.8765516 -4.7688017 -1.7815256 -2.9839406 2.4259143 9.658522 -8.94421 1.5925043 6.348027 -7.7374997 -5.289667 9.034541 -1.0179855 10.1983595 10.03292 0.44509616 -0.2513256 3.3513129 5.497814 7.4192533 4.135715 5.363641 -0.73667216 11.357463 -1.8116467 -10.903081 -0.5269314 10.743661 1.3212049 -8.968732 -13.487234 6.6884866 -0.6820268 -16.55622 5.470516 -5.8555484 -0.3258196 19.09141 3.1625893 -0.6895163 -3.979422 -2.0899177 -1.2522224 3.334734 0.94985616 1.8560286 1.8996022 6.8944926 -12.254691 0.85169244 -2.73817 5.2132096 2.4757018 1.9982738 -10.055115 10.22112 -0.71569455 -2.4315684 10.396682 5.2099056 2.5352829 4.8262734 2.1798415 0.2804561 3.044099 -0.71836793 -5.6412625 5.4240317 -6.703974 -8.415787 -8.661031 -9.54832 -1.975954 2.2081854 -6.625047 6.2352257 -2.3454707 8.722745 11.025767 6.089776 -3.7171583 -0.38437372 -3.2505496 -3.5733235 -1.3335238 -4.3262258 -3.4289725 -1.9736049 -10.800443 -5.6023316 -0.7553823 -1.8154322 3.0706499 4.998879 1.9575342 -6.1301575 5.550175 1.9713151 15.993007 8.072902 -2.4933908 -3.4705515 -2.0958867 7.2871656 -0.9757664 -5.4762106 -15.507295 3.5387318 -6.228936 -10.754023 -0.06887483 -3.6538205 0.5060899 0.43176293 1.3676658 3.9735842 5.829277 -0.3725332 -4.08583 5.6322474 14.787122 7.943578 -1.3134077 3.1908138 10.814268 -1.0587404 -7.0201507 -9.629597 -4.8085403 -8.06682 8.5367365 3.911086 0.8150501 8.574793 -0.953922 4.0097156 2.3757665 5.113751 7.0234103 7.1956096 -3.424839 8.110692 -5.421686 -1.4108306 9.060005 4.7474403 3.265491	To-Pro-3 is an unsymmetrical C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a To-Pro-3(2+).
623060	-2.5031734 2.6296954 -1.9173886 -1.1105272 1.3518842 -7.202649 -5.293558 1.6007507 -1.3845055 1.6365904 6.147487 -7.2297506 0.6328813 10.226277 5.9265094 0.5059266 3.0338457 0.5923705 -9.076688 5.30735 -2.455748 -3.7519133 -1.8121048 -5.5472255 -0.4870792 1.0909758 -1.2124584 8.546808 -0.39670435 -1.7205579 3.2499537 -2.5096154 4.9517274 4.74695 0.8906957 1.6308872 0.9459558 2.49321 -1.2796636 -3.5294695 -4.2838287 3.374511 1.7994361 -4.114529 2.919614 -6.916409 6.8059177 -4.6668143 0.75258183 5.446654 5.604667 -2.4805975 4.092679 2.4380999 0.11939628 2.3070168 -5.9750338 -1.952678 -3.2868972 -0.08749361 -2.5920248 -1.1811672 -4.379433 3.4191637 0.10849265 -2.823665 1.735732 1.592128 -0.054304212 1.486155 0.9345075 0.39378372 0.77176666 2.1854925 -0.25640047 -3.515098 -8.115693 9.619633 6.8950467 4.4539785 1.4678394 -3.0759223 0.9743672 -0.23636004 0.34902912 -3.036796 0.18567196 -4.7312393 9.788317 -3.2022183 -0.75244254 -5.0726333 -1.1032722 0.018527687 -0.25249535 0.2112841 1.3157041 0.9126482 -4.044531 -1.1516027 0.1296413 -6.6754875 -7.1873207 -2.0343454 6.0592446 3.4019573 -0.9081835 -6.287978 2.0901845 1.9111513 -3.221645 -2.2441995 -1.9908054 -1.8814707 8.288645 -5.0872846 1.2702591 -0.07415306 3.3502936 5.238621 2.9163554 0.9911507 -3.6399062 -1.1456705 8.6787615 -8.94619 5.4716 6.049479 -3.53639 1.8392849 1.3402987 1.432571 -7.399343 0.63500047 8.673884 6.4465733 -0.27545714 -2.5796018 2.326679 6.03571 -2.1628606 -0.33168945 0.34569046 3.463319 7.7338257 -6.112733 -0.92159754 -0.38377726 -6.8398776 1.6576538 6.0759535 -2.8766146 -10.752673 2.0560942 -1.3449091 2.0106525 6.1263866 -0.8622025 0.7299047 -7.457862 -4.473087 -0.5628752 -1.8518268 -2.6801326 5.578422 -1.4615581 10.00575 4.8207507 -3.523199 -5.556377 -0.4137416 1.3421077 6.022989 -2.2071645 0.96317816 -3.0598617 2.736874 2.2944553 -4.3506126 3.4798434 2.6124868 0.3443401 -8.099049 -3.0285885 3.7709634 -1.2008743 -3.7869875 0.18906923 -0.10874089 1.3565401 3.8549376 -3.2589417 0.14734459 0.99210346 -5.2216296 -0.9654463 3.7712889 -2.4486217 0.42599326 0.4905827 3.2453198 -6.4055424 2.074709 3.5752835 1.6776192 -0.9183621 -2.342083 -1.707407 3.5822976 2.2769094 -1.075678 3.6731336 1.0552806 -3.1739397 3.5568428 3.3640203 -0.182176 2.196843 -1.7386754 -3.4681153 4.639595 -9.365445 -6.598305 -1.970083 -4.90083 -2.653868 4.3627496 -1.9641856 0.69905645 -2.8344312 4.3378572 7.1365175 3.5675838 -1.4060303 -2.2895355 0.72244364 -2.555576 2.070184 -1.625109 -2.7082417 -0.47656113 -6.626098 -4.9142485 0.94779134 0.5800745 -2.3491976 3.6517165 -0.5335685 -3.9481485 -0.48698378 1.6383644 7.5093713 2.9898274 2.2675319 -3.4942 0.16849685 3.4369183 -6.002187 -1.4033183 -4.556535 -2.2606876 -4.3354807 -4.2746 2.3827844 -8.453018 -1.5514817 -2.1860194 0.9618614 0.6008295 4.9366918 1.6341256 -4.5868807 0.18279697 7.8323817 9.933413 -4.026681 4.079539 5.3279557 0.9481374 0.009715807 -9.705026 -6.3976517 -4.851398 7.832192 5.3494787 -4.8648815 1.0492673 -1.8991241 7.4334865 1.1684954 -0.33065155 1.0051855 8.219165 -1.4756384 2.8345816 -4.9676876 2.0471015 -4.0817313 1.1595668 5.6750836	Medicarpin is a member of the class of pterocarpans that is 3-hydroxyptercarpan with a methoxy substituent at position 9. It has a role as a phytoalexin.
545611	0.86018926 0.4061078 -0.746658 -5.630408 -3.0007854 -3.1838584 -1.2894872 0.03489408 -3.9144578 0.68480617 2.1150656 -8.517898 1.1322337 3.4024906 -1.20043 -2.4061704 -2.0861309 -2.5037432 -4.6686044 1.1835417 -6.4200263 -2.2428892 -1.4391372 -4.67122 -4.457817 0.42919666 0.69982165 7.5246935 -2.3994348 -2.9396296 1.7432088 -3.3414855 -4.279982 4.122861 6.3556395 2.4932582 -2.128363 1.1241167 -2.7875965 2.7041728 1.0481238 -3.1368454 -2.2157016 -3.2013805 -5.3462405 -1.8946842 0.4777197 1.7198093 1.630486 5.4605703 3.1330514 0.42562267 0.32192215 2.6294124 1.1918923 -0.8097267 3.0348406 0.3215217 -0.8327239 -2.972569 -2.0869088 -7.0182886 3.9184492 8.4061365 -0.09648281 1.4895372 3.8487558 2.1669726 0.1525401 -1.3655424 -2.0117674 3.5717862 -5.9445696 -1.2753001 -1.4838037 -0.47359538 -2.8586218 4.2950754 1.5610679 4.257976 -2.8608272 3.5904055 -1.24191 4.8535433 2.1503596 -3.2768717 2.3556995 -0.38075176 8.985097 -1.5230116 -1.1120617 -0.19089866 -0.008678265 -1.2024089 -0.4940955 5.61855 -1.3132434 4.017754 -1.6325634 2.5265892 1.1523137 0.42996037 -1.2788978 -0.7342831 -1.5715872 0.23604608 -2.8005617 1.7627244 -2.1863682 3.767637 -2.4244628 -4.1505027 -6.0004582 -0.25353548 -0.54594034 -0.04092276 0.78638744 4.1306486 2.1702318 4.797514 3.2094235 2.2945611 -1.8555918 2.601228 0.42498094 -5.6954355 5.864486 6.324884 -0.4952474 -0.5685192 8.006139 -2.691609 -5.172083 2.0072634 1.0093613 -1.2884083 -1.2346098 2.4856741 7.104682 -1.7358829 -4.63045 -0.4722214 -2.9208224 1.7928231 2.138705 -8.174643 -1.1259092 0.9847804 -2.3687224 -0.0151757 -3.155327 -2.22191 -7.35239 4.7378545 1.5764339 -3.5723915 0.22643355 3.980286 3.9098802 -1.3399571 -2.2281356 1.1933892 -1.0501044 -6.1833167 -0.36880553 0.3773828 3.2426462 3.661253 -1.9148782 0.29642698 -1.0511458 7.372085 -2.1535285 2.5899398 -3.680872 -3.7707922 4.5272627 5.450419 -7.118997 -9.864305 2.5299983 1.0130837 -1.1951375 1.9794866 4.351486 1.6433842 -2.1722353 3.6312268 2.221385 6.4747953 1.3482777 6.2191114 -1.2628096 -3.8629694 2.3877387 -2.4301412 1.1831342 2.0842762 1.6543752 1.2563988 0.43398738 1.5989621 2.0947397 3.8497543 -0.987479 -1.7752777 1.7154691 -0.6164078 2.4414074 0.42349422 0.63932264 -2.8582485 -1.2344301 -0.68105006 -1.8467314 2.1061149 -0.7168373 0.50156593 1.9976791 -0.23585342 -1.7998351 -0.8767132 -2.5034397 1.060154 -8.011486 1.0979769 -2.6019466 1.9434838 -2.9485576 4.415533 1.9784269 2.1011775 -2.071122 -3.7254639 6.082269 -0.3386868 3.3108244 -0.71608806 -1.0266544 -1.1668236 -3.3949916 3.5658188 3.853424 -1.453631 1.9197252 1.7202868 -1.8801429 -2.0449681 -3.2800822 -0.58870393 1.8806609 0.55487293 0.50300753 1.6267784 -0.77126086 -1.7229661 1.1169248 1.1026225 -0.80193657 2.1550875 0.8777651 -0.047307372 -2.09602 0.8458066 3.212908 3.7789404 2.0360687 0.2231127 2.9219475 -1.0133208 0.65210485 -5.1160297 -1.4446868 -0.5064271 4.237026 -0.4772187 1.8059639 2.3408134 1.7352298 -2.2573962 -4.459394 2.1781797 -1.4513668 3.9948359 4.931575 1.4833728 -2.487819 0.016494423 2.4038768 0.9931332 4.730112 2.9423056 3.6024344 -6.245508 -3.2407634 -6.861927 -1.6080986 0.80743265 -0.82818943 1.7685124	2,3,5,8-tetramethyldecane is an alkane that is decane substituted by methyl groups at positions 2, 3, 5 and 8. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a decane.
5282145	0.3646929 3.061185 -0.7150008 -0.8073211 -2.1666799 -7.012051 -4.352823 0.746184 0.89319724 4.4907074 1.6614919 -2.8145125 0.8575316 4.2937007 3.711365 0.026719302 2.88666 -1.0122485 -6.929882 4.4152775 -2.943482 -6.021945 -1.6804904 -4.2135696 -2.6822658 1.317038 1.7804183 5.3170347 -1.2867525 -3.267968 -1.3779252 -1.312932 1.703028 3.4015906 5.1834083 2.5741038 1.2044569 3.2340074 0.13220276 2.3896453 -2.1647532 1.3099434 2.3641047 -0.8314323 0.050972704 -0.47210035 1.0594054 -1.7407327 -1.9772727 3.295688 4.4582253 -0.9923504 3.1307988 -0.10319245 2.90196 1.1005896 -2.563737 1.6600525 -0.103644915 -0.5787334 2.423879 -3.0927503 -1.4927582 3.0110369 -2.2465281 0.39654943 0.17605498 4.370954 -0.03872998 -3.6920207 2.5256732 3.1430297 -4.698222 -0.23523234 -0.81246126 -2.6222582 -4.312319 4.0546083 2.168773 4.222123 -1.5061969 -2.0272663 0.920473 1.8374546 0.9926058 -2.7376876 -0.84786004 -0.6913494 3.3068073 -1.5695505 0.13924323 -0.5508651 2.014389 1.5470111 -0.9086152 -1.0131577 0.3407371 -0.55477834 -4.1454015 -1.5800718 1.6240106 -1.9198148 -4.851535 -0.9943902 3.4779596 0.28911716 0.16431072 -1.0062736 0.29529616 -0.22377059 -1.2839205 -0.38288778 -2.0806005 -2.1454616 4.4119086 -2.4012263 0.048157126 2.7297695 3.5564153 3.4202316 3.8834426 -1.6080649 -1.6604513 -2.4542778 2.8931177 -5.203339 5.2708926 3.2908802 -4.626854 2.0047116 2.1610978 1.7947189 -4.57235 1.7072005 6.2118635 2.6445146 1.0222661 -1.5125718 4.4306293 4.9013147 -0.24509166 0.6846186 -0.1987317 1.5319684 5.3956733 -5.2333083 -2.8596299 2.3036556 -2.5570436 0.6144904 2.4549136 -2.4268105 -5.6616898 1.3625492 0.52033615 1.0851848 3.9521155 1.715561 3.8149006 -2.0657096 -4.3708034 1.7798408 -0.0062938333 -0.864615 2.208189 -1.2082274 5.7847743 3.2245564 -4.3203583 -1.561951 0.55767936 3.8463287 2.218 0.95749307 0.6717502 0.08054246 2.7500103 1.9284041 -0.3320767 1.1319909 1.2921574 -1.4274638 -5.099066 -1.9939843 1.8828504 -2.3602326 -4.947408 -0.5017705 -0.72444665 0.28871134 4.1940355 1.8598164 1.2383356 0.96635526 0.30687258 2.3598342 4.6668706 -0.97811234 1.4521191 1.0543317 -0.37849987 -2.7682002 1.5827712 3.3929148 -0.145435 -0.18210691 2.2405014 -3.2369902 3.5498006 1.1819575 0.5085436 2.8362513 0.5955039 -1.8530264 1.2339946 0.04939422 -1.9066298 -1.255182 1.5716156 -4.109874 -0.3159808 -0.6864811 -3.0457335 2.366757 -2.071704 -1.48287 -2.2484493 1.4144456 1.1347797 -0.07722977 2.1473358 3.4990485 1.9053931 -1.7470114 -1.2980316 -1.354106 2.63078 -1.2558552 -3.547277 -2.9506705 -3.2605743 -1.1434939 -1.8109237 0.66980845 0.94290394 -0.777949 -1.4716237 -0.6279941 -2.8842254 -2.6599936 2.1915593 2.2992966 -2.1000311 2.338785 1.6329353 0.43226254 3.6247756 -3.0282345 -0.5023887 0.0015422739 -2.392552 -1.8243289 -2.9250283 -1.3041941 -3.286669 -0.2958372 4.0723214 -0.8970992 -0.0640696 0.40833107 0.27287805 0.24456663 -0.32913774 2.64394 1.1373136 1.3171244 0.65575993 1.3675413 0.7227535 0.1690317 -3.412684 0.9406963 0.88026166 1.5222657 1.4728112 -2.3272421 -0.878372 -0.5056974 1.3957647 2.8085144 -0.494402 -1.5053849 3.5351653 -0.5194787 -0.9216764 -4.0266986 2.1845734 -1.2726152 1.9492145 2.4702985	3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid. It is a conjugate acid of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid.
42608427	0.98977363 4.17758 0.60218424 -3.2754712 0.3750844 -6.340241 -3.0975084 3.3180692 -1.076283 2.2392716 5.3780575 -4.728857 0.98391396 2.721511 1.6829158 -1.5951461 0.0771337 0.23194584 -4.568769 2.579672 -5.276086 -4.7779984 -0.98309606 -5.128453 -0.5907509 0.59483993 0.5261389 4.0623455 -1.9684722 -3.1013162 -2.9805346 -3.4223092 2.2142365 2.0624366 0.044236735 3.6353955 0.3937006 3.9066908 0.40438724 3.5896425 -3.060338 -1.6047473 1.2395682 -1.6401082 -0.9415389 0.89085376 4.817674 -2.3915615 -2.0822942 1.8697547 5.353117 -0.06385067 2.8405056 4.325672 0.77554435 -0.3832388 -0.36394244 -2.6705642 -3.2561767 0.45693192 0.27545774 -0.9357891 -0.8325624 -0.27562326 0.17434436 1.1826253 1.8378556 1.1663926 0.23470049 1.0435098 1.787039 -1.0871689 -0.42476434 0.53114456 -2.6121836 -3.329148 -1.9001738 2.488606 5.081811 1.7344745 0.427504 -5.5323906 -1.1921784 -0.559625 1.4883754 -1.9777173 -1.0104349 1.791017 2.1735396 0.35245264 -0.81861037 -0.8330533 -0.85826695 0.8136079 -0.995226 1.5388162 2.4733305 -1.5824074 -3.4043984 -0.15049008 0.180216 -1.6237998 -3.5832305 -2.1823251 -1.09373 -0.34699365 0.20209749 -3.8294163 3.1154153 0.21606714 -4.6187754 -1.239107 -2.3148975 -0.014828593 2.7433708 -1.8119571 0.35007262 -1.4185555 1.2856101 3.5960495 4.001151 -1.033764 -4.423469 -4.322195 4.2081923 -3.197152 2.9934561 4.5671396 -0.71020126 0.7283515 1.05418 -2.2911298 -4.3924556 1.1246333 2.5124125 3.2455635 0.4471728 -4.76981 5.3423786 1.7165563 0.27510253 -0.59759706 -0.9658594 3.9325545 6.7703643 -3.9149046 -0.10193899 3.8241417 -2.1407654 1.0188977 4.185639 -2.0314274 -6.16174 -1.8103396 -0.624071 1.3424454 4.1858454 1.1260903 0.11099162 -1.2485188 -3.842656 0.795599 -2.4875562 -1.9544944 3.0393813 -3.5894468 5.919387 2.823125 -3.8384206 -2.5299344 1.2909938 1.6542867 4.3356423 -2.0618951 3.0196767 -1.2658851 5.745395 1.9776502 -2.46669 0.27725685 4.2883954 -0.7261638 -4.793484 -1.1922626 1.5338519 0.335242 -4.508567 2.8641827 -0.24263653 1.1559331 5.1405916 2.554483 -0.42952484 -1.1349605 -6.968589 0.14022791 2.1349816 0.13188934 -1.1268804 -2.0732508 -3.7708457 -5.039086 2.528412 2.9534218 -0.79019076 -0.8921361 1.3183267 -0.70386803 3.4343274 3.7782974 -2.3029134 3.382565 0.038697556 0.9742654 2.7058518 -1.7431383 -2.9387178 -0.41577783 -0.16877702 -1.2774043 1.287464 -3.0732594 -4.012061 -0.31262186 -3.8416538 -1.2467843 7.043534 -2.751661 -0.33203495 -4.011991 1.1328226 5.6438704 0.45731014 -0.8447183 0.22573784 0.519721 -0.99441504 0.5003514 1.4412664 0.66293156 2.6701007 -3.1953623 -2.9102414 0.39637032 2.0904603 -2.2821307 3.1662762 1.3107939 -3.1358998 1.7732977 1.7559679 5.0375338 2.2855031 -0.8903408 -4.30576 -1.6974695 3.7370408 -4.1401258 0.77978367 -5.556868 2.1660604 -3.6140118 -0.56536555 1.7807612 -3.9602716 -0.03968978 -0.334213 1.0828371 2.5395024 2.3249283 1.0381713 0.976697 4.0303135 7.595577 6.826602 -2.6033292 4.3754926 1.54566 0.077808976 -0.8010705 -5.5121818 -3.5803578 -3.5783825 1.7090259 4.4563518 -2.501017 2.5556986 -0.44657883 2.946361 -0.6014705 6.1479826 1.6640538 3.1504402 -2.680909 2.5782473 -1.9532088 0.73661673 -0.681404 3.2256854 2.1932757	(4-hydroxy-3-nitrophenyl)acetate is a monocarboxylic acid anion that is the conjugate base of (4-hydroxy-3-nitrophenyl)acetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (4-hydroxy-3-nitrophenyl)acetic acid. It is a conjugate acid of a (3-nitro-4-oxidophenyl)acetate.
86289240	0.27460724 0.98940104 -0.46543178 -1.1507312 -1.6591827 -2.1102352 -0.9186648 1.0934379 -1.7957412 2.5027463 2.1927366 -1.5440102 0.031045347 -1.5197577 0.45134553 -1.8331584 -0.56415766 -0.6122631 -2.2026765 0.5412221 -1.4298311 -1.5514174 -1.6746399 -1.698576 -0.78511846 0.7728542 1.4656199 1.6437728 -0.47514534 -2.7241352 -1.329775 -1.619676 0.17174427 1.31159 1.2958468 0.75111246 0.006992463 0.9343218 0.9375806 2.0219522 -1.0984789 0.5423629 -0.10924445 -0.20408131 -1.2022489 0.86110216 0.41075024 -0.5746814 -1.4235939 0.73382676 2.4840512 -0.38827938 0.9273645 1.2556819 1.6704621 0.3152339 -0.019738473 -1.392044 -0.54076 -0.5616082 1.538212 0.14767691 0.4000402 -0.0036505908 -2.0667846 1.1861196 1.456913 0.14074898 0.37060615 -0.1580193 1.463659 2.0445929 -2.7617445 -0.71070445 -1.3839375 -0.99845463 -1.9777946 -0.9478868 0.12663004 0.81657255 -1.3263123 -2.0916977 -1.4815259 0.92903125 1.4127564 -0.9652746 -0.47736156 0.74213594 -0.13970122 0.6302415 -0.05448947 0.13519986 0.13419287 1.4782434 -0.62751037 0.6254593 1.1589942 -1.8049546 -0.91316915 -0.6914998 1.0019728 -0.6494709 -0.91756636 -0.8788363 -0.46063742 -0.6278021 -0.50935924 -0.8283515 -0.061616957 1.8845528 -0.51776534 -0.22061902 -1.6456506 0.03560528 1.0664432 -0.06395537 1.7473017 0.71978617 -0.28599346 1.5813608 0.6684779 -1.692089 0.4259901 -0.08839433 -0.57833177 -1.3334204 2.3337276 2.1812668 0.43179828 1.2768879 2.1816518 -0.36529958 -2.5886514 1.9323636 0.97778124 0.12501267 -0.028924607 -0.022182584 3.406134 1.0563846 -0.41342372 -0.4656338 -0.13611166 2.011473 2.4746747 -2.8916645 -0.77424204 1.4862143 -0.17813474 0.50034714 -0.016321287 0.4036407 -1.042141 -0.5445598 0.5774778 -0.20098552 2.1764925 0.6443581 1.1519178 -0.876315 -2.3965065 0.09006544 -0.15592162 -1.323182 0.6350961 -2.5233917 1.7965403 1.7779955 -2.3143518 0.8684585 -0.06513764 0.9658837 0.39254385 0.6960951 0.49739265 -0.45208114 1.711393 2.156431 -0.05725374 -2.1447 2.1848884 -0.33933628 -1.6185174 0.44822174 0.16471127 -0.16852808 -2.272082 0.73096085 -0.009657189 0.5236285 2.4979951 2.3493474 0.5986695 0.026236756 -1.5337247 0.33913648 1.6859558 0.6075659 0.57800126 -0.044718422 -1.1126642 -0.8363699 0.27585304 2.1014535 -0.5792713 -0.35992262 1.4613441 -0.2629987 0.9105946 1.2263557 -0.65160793 0.769768 0.7362612 -0.19158143 2.7018166 0.2711013 -1.5936466 -0.2747751 0.24588586 1.2511485 1.0015347 0.46994272 -1.5446782 0.47671455 -2.2968454 0.8913124 -0.08579916 0.51568425 -1.0082985 0.7092015 0.15967134 1.3835061 -1.93878 -0.4591821 0.8124953 0.15013164 0.39479443 -0.49147838 -0.717728 -0.5632845 1.9040195 -0.074048765 -1.0183111 -0.18991677 -0.15031904 -0.9469588 0.9364811 0.79668134 -1.1848333 0.21991242 2.135655 0.74946797 0.6155283 1.332393 -0.32741266 0.56300324 0.57242733 -1.1390678 0.4863713 -1.2371372 0.26043 -1.7438563 -0.418046 -0.46329936 -0.7673696 0.9554019 0.1726389 1.0068238 1.3767973 -0.91159534 -1.448819 0.4126413 1.7412525 2.1534157 0.664198 -0.7708267 0.5114665 -0.0125106275 -0.8133213 -0.05303262 -0.7140633 0.6192165 -0.16580413 -1.1603075 1.0168866 -1.0379415 -0.08204741 0.3371057 0.3703667 0.46433038 3.0279837 -0.47645548 0.7126547 -1.2835141 -0.35781136 -2.178818 -0.03972368 0.3597079 2.4631293 0.5779621	2-iminopropanoate is a monocarboxylic acid anion that is the conjugate base of 2-iminopropionic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-iminopropionic acid and a 2-iminiopropionate.
136041703	-2.1870334 5.1129184 -5.200882 0.920341 -3.844264 -5.2710023 -3.8890018 1.8492315 1.2417581 3.4312823 4.5256944 -5.641088 -0.097547576 9.116969 2.941517 -1.1148764 5.7577405 1.1863087 -9.810029 4.694456 -4.0617275 -4.643686 -3.5887923 -3.6374304 -2.1093318 -0.6576549 -0.08464381 10.190711 -2.1382039 -5.931239 -1.7120267 -2.2562873 2.4915242 3.9662032 4.4774537 1.7877336 0.94685304 2.6326988 -2.8382728 0.12262044 -1.3553509 3.3327873 4.091782 -4.2946305 -1.5702386 -3.5043974 5.237247 -2.8057814 0.50957036 2.3920846 6.0869293 -2.835129 4.549073 2.956955 -0.30332533 0.7688906 -3.301278 -4.3194637 -4.0999036 -1.3541212 -0.93808806 1.0820006 -3.4243884 4.020075 -4.034955 0.20767781 1.4967047 4.591472 -0.74002624 0.0937731 -0.95668256 3.9806087 -4.0076857 -1.8111191 0.45191276 -3.6735353 -6.5419197 6.505871 6.4640365 7.5390387 0.49769995 -2.3049574 -0.057849303 4.596172 -1.2852407 -2.5254765 2.4382377 -3.817805 7.183182 -5.816335 -0.07847175 -2.296331 -1.5021595 0.5609063 -2.6280735 3.410549 0.4945486 0.5348553 -5.2889905 -2.4793956 -0.941641 -7.4595532 -7.906679 -0.53083175 6.521373 1.368965 0.0440944 -6.15634 -2.9877129 5.125344 -2.7535954 -2.7189608 -1.52096 -3.6622941 7.913047 -5.0519304 3.7865663 0.016620696 4.0436296 7.7862315 2.1766942 -0.50209767 -4.470654 -0.58346564 7.127306 -7.8332987 8.095222 5.157443 -0.92042416 6.049291 6.9759955 -0.7019674 -8.735569 1.9736472 10.174195 3.7811677 2.550451 -1.5777445 3.9501643 10.411196 -3.7969444 -0.960467 -1.0357404 5.3612666 8.396175 -3.965604 -4.0529675 3.2513795 -5.207148 1.2271938 4.4451795 -2.938208 -13.253041 0.4799939 -0.26276353 -2.7308822 6.8079042 0.15601882 1.1503296 -7.202886 -4.138597 3.0704284 -5.3279815 -3.5370634 -0.5225964 -6.850805 10.09909 4.8205113 -5.990314 -3.582671 -2.5862606 1.5033549 4.706323 -0.7748435 0.735531 -3.833168 0.22040695 4.6499586 -0.9877026 2.3814418 5.4065146 0.020961009 -6.1457872 -2.595409 3.1589272 -3.7805524 -7.129771 4.6470447 0.21676569 0.87489164 7.0637445 2.317614 1.2229048 -1.5024884 -2.925446 1.1049378 5.285669 -1.3288144 -0.51061505 1.0739566 3.6642056 -8.580423 3.1634145 4.3009467 2.1527562 3.689663 2.6530337 -4.0535064 4.553493 3.4526145 -0.3226454 5.899676 1.1754164 -1.6147597 6.399214 2.2080038 -0.5869329 1.4927503 -3.7408786 -0.34735018 3.4395084 -9.239787 -3.9668736 -2.082636 -6.8778405 -3.193443 2.654748 -3.9442894 0.7360685 -1.9720242 3.1262565 6.5884314 3.0793865 -1.4689453 -1.7279483 0.010604873 0.12564988 0.35468483 -0.47105467 -3.6747477 -0.14893112 -7.596756 -6.6155934 0.31962994 -1.4996352 -3.369433 3.537729 3.7097013 -2.768258 -1.9558011 4.6869845 5.609388 0.5982686 1.510072 -4.390108 1.7474422 5.128856 -7.001567 1.3563836 -3.147469 -1.4336938 -3.0043042 -6.4766436 0.93984246 -9.201745 -1.2480838 0.43905577 0.69936234 2.917793 1.258529 2.2304697 -3.2236116 -0.1753382 11.850234 8.697034 -3.9581175 4.2984023 3.5655763 -1.8407129 -5.5637927 -10.708986 -6.2839847 -5.4770913 5.030578 3.849816 -7.0388227 -2.007417 0.83686113 8.4401 2.387473 2.804278 -0.443768 10.609661 -1.9762151 0.3926705 -5.854566 2.508297 -1.2098333 3.1933103 4.732639	Alpha-cyclopiazonate is an organic anion that is the conjugate base of alpha-cyclopiazonic acid; major species at pH 7.3. It is a conjugate base of an alpha-cyclopiazonic acid.
44237208	-0.77785337 2.1086586 1.3240575 -2.9210472 0.7499323 -2.3936977 -1.3235626 3.3466213 -2.817443 4.390501 4.4701343 -2.6026027 2.2285547 -1.5771205 1.2504559 -2.5063055 0.696364 1.0905402 -4.737524 1.0302151 -3.2290344 -3.6226516 -3.9049938 -6.273947 -2.0976386 4.019268 2.7329462 5.263541 -2.4819362 -3.435194 -0.07740531 -3.5648282 0.15363592 2.8817906 3.4410727 3.914444 0.22176278 5.1218214 -0.4312786 3.4982278 -1.5112432 -4.29324 -0.4823954 -0.4371251 -3.0638444 1.3316718 1.2159573 0.60239756 -1.8496298 3.81526 3.6524355 0.5759007 3.792083 2.2278447 3.2608342 -2.3025534 0.28374183 1.2881378 -0.19953606 -1.1399722 0.07291813 -1.694866 1.7625602 3.1929674 0.774004 1.4033425 0.80689037 -1.0042311 2.0728412 -0.83201474 1.4207197 0.62278414 -3.3289742 2.0662725 -1.4689152 -0.57931304 -1.7121141 0.994311 2.0191045 1.9991288 -4.2465863 -1.9693108 -0.33870173 2.7987328 1.0095563 -2.5785565 0.13141331 0.32558572 4.5520806 -0.07107001 0.49706033 2.490326 2.6189053 1.4546849 -0.29866588 -0.48297584 1.2826985 -1.148905 1.1369659 0.86605316 2.8313878 1.6517124 -3.3970702 -1.3281348 -2.2681296 0.83609104 -0.7428027 -0.17340997 2.582457 3.705288 -3.646646 -0.39893538 -4.6353226 0.42566186 1.7651546 -1.2598355 0.13927141 1.7648561 0.9177998 4.826393 4.4992433 1.216655 -1.1992719 -0.91182095 1.9019555 -7.272381 4.774939 3.5448089 -0.6626891 3.7119892 5.0119042 -1.2811768 -3.1731296 3.6872401 2.5691173 -0.8597551 0.6688128 -0.37421846 8.254391 1.7363242 -2.3056254 -0.18275559 1.1876845 4.107112 3.580992 -7.52567 -1.109732 4.474355 -4.7189 0.4315815 0.7298885 0.07644227 -3.7334173 0.92548364 -0.2799078 0.3863757 4.8721848 2.5243564 5.962519 -0.7803662 -5.730899 1.8141265 -2.1143227 -3.8220153 4.4500766 -0.50307745 1.501233 4.4529595 -4.4224634 1.1815802 0.97649753 3.6219983 0.08130959 0.33372587 -0.6315428 -1.3082427 5.4760942 3.7241173 -6.1298246 -6.7344117 1.9106817 -0.27061245 -2.1088843 0.95076436 2.5339422 1.2807852 -1.120283 0.2926854 2.0011125 2.0952747 1.3242291 5.7165875 -0.21038295 0.7994891 -1.1654199 1.5732651 1.5064431 1.7456086 2.6827137 0.545916 -3.4117 -2.0585384 2.99992 3.281862 -1.5145776 -2.567354 0.39292362 2.1865077 0.9835805 1.5918307 -2.1672802 1.2034327 2.3795915 -4.7664804 0.6454963 -1.450818 -2.7729785 -1.0875535 3.034812 -1.0549008 0.52777535 4.1871986 -3.5719316 3.0707123 -5.1299353 1.3659685 -1.1530094 1.9980958 -2.2134829 2.9421334 -2.2557168 0.44290692 -2.4606996 -1.6230648 1.9987305 -0.21475369 3.1473129 -1.2392267 -1.2202872 0.71296275 0.7550102 1.0911136 1.4060681 -1.5304774 1.4603286 0.34651738 0.17396352 -0.3202763 -2.6166935 4.416118 3.675362 1.138678 2.0873075 2.4266543 -1.4266891 -2.991368 3.399874 -4.5329394 -0.71404755 -0.7678023 1.6467439 -3.0816193 -1.4539102 -3.1673589 0.38670737 0.9770304 2.0872467 0.6777824 5.069222 -0.91052204 -1.3229558 -1.5531057 0.88413215 2.5579145 2.1672583 0.7954435 -0.5850007 -0.5260806 1.9734714 -0.24145627 -3.7138317 -0.2631089 -2.6109502 -0.62886107 6.345986 -0.30506787 0.34324196 0.5421567 4.0263786 2.3271348 4.6903396 -0.2880799 2.4500058 -1.5449913 0.34608227 -2.9884367 1.2590238 0.17388487 3.4399908 0.7223376	N-(3-acetamidopropyl)-4-ammoniobutanal is conjugate acid of N-(3-acetamidopropyl)-4-aminobutanal arising from deprotonation of the secondary amino function. It is a conjugate acid of a N-(3-acetamidopropyl)-4-aminobutanal.
10298	-3.2734153 5.277824 -6.0671835 -1.9592401 1.9108257 -6.099084 -5.7059226 4.4185457 -9.5799675 7.1154013 6.7731047 -7.689131 1.2667159 5.553991 7.5968504 -2.5717375 1.4283862 -0.7512295 -10.851207 4.1051707 -4.686724 -1.5447673 -0.07305948 -6.042651 1.9864835 1.3673868 -1.8946568 5.6041045 1.5687653 -11.267969 1.0255647 0.13780887 -1.2933547 5.9297724 3.4953976 3.288615 0.1979149 5.5447235 0.7832204 -1.3248127 -2.841908 3.0113084 2.3071566 -5.360174 -1.5490255 -0.64510816 6.454117 -5.85002 -1.5899066 3.319652 7.033473 -3.4146156 5.080221 1.0540025 -0.24007727 -1.376301 -2.5327797 -7.005449 -4.9191585 0.16728891 -1.6816798 2.029552 0.5893781 2.9810622 -5.32076 3.8525274 -0.15228927 -2.6220326 -2.5726027 0.47819895 -1.4082897 0.85025686 -3.262862 3.3223536 -2.219334 -1.3812628 -2.4995763 2.382275 7.0776877 5.5119777 1.4482507 -2.6986175 -0.43855268 0.32066974 1.6284435 -0.8643265 3.6310565 -0.8455646 3.2875109 -0.48177782 0.13565008 -4.4654846 -1.4276459 0.14852041 1.8398645 0.9439379 -0.8400476 -2.576619 -2.3091264 -2.0707753 -5.160287 -5.1530104 -2.1777081 -0.28553367 3.2818992 2.884332 0.04465203 -5.3937383 -0.51084054 2.1137905 -6.6711893 -2.3354275 -7.200793 -5.519347 5.841841 -1.4865475 5.478812 5.701903 -3.465692 5.7308493 2.025377 -2.3922825 -1.1844887 0.5832891 6.270232 -7.732709 5.221383 7.517795 1.2143704 3.556834 8.737985 -0.30792025 -10.312674 4.079082 3.172648 2.6176658 -2.5518126 -5.742163 0.48125044 1.7497494 -4.030949 0.7938599 0.61176383 0.95232844 6.887666 -3.8105552 1.3612608 0.6258679 -6.0543156 2.067383 7.8542714 -7.178363 -9.684707 4.0174723 -1.9866356 -4.654722 1.6775794 -2.6028693 1.8001473 -7.878387 0.5149627 -1.8786718 -5.1720815 0.17756525 5.1371026 -2.782146 9.551302 7.7011676 -3.1916378 -0.09884462 1.5922996 -1.1414299 5.363497 4.258683 4.7378488 -4.565048 4.334295 0.37572235 -8.73558 -0.10805333 8.170933 -0.28636485 -5.6403894 -1.1539825 3.2801714 -0.66169596 -8.204577 4.4701834 -3.9360018 -0.5605881 7.9668856 -2.097382 -0.30277503 0.4811368 -2.47848 -3.92893 4.4398212 0.06759466 -0.6354456 2.530229 4.3120613 -9.54987 0.038001478 -0.22000167 3.1070993 1.3981047 2.74919 -1.6711608 4.2196965 2.6204417 -2.8006823 9.514518 6.139574 1.0299045 7.358051 3.3564 -1.3441265 6.249806 -1.4332513 -2.5534039 1.3031929 -9.350439 -6.587207 -2.6332874 -4.8223195 1.5643411 4.9499116 -1.1603934 1.6538924 -1.8020444 3.3988662 8.410853 -0.79480827 -1.7366925 -1.0803134 3.2535887 -6.1734633 -1.0354903 0.96606785 -2.2890491 -0.057978917 -2.3889647 -1.978201 1.1703687 -6.79872 -1.9653604 4.269476 1.022704 -5.9695544 3.5248206 4.2846594 3.5572572 5.3295965 3.4145036 -2.6937027 0.9367218 3.0343616 -2.716177 0.4737854 -6.3910165 0.010389596 -0.025293857 -4.829638 3.103944 -5.3401237 1.5910268 -0.19698112 1.0672638 1.8884566 7.4375772 -1.3044918 -2.2437088 0.8266505 6.6083026 8.906918 -7.4905424 0.8908491 6.743022 2.185615 -2.7488556 -7.9669275 -6.173877 -1.643744 7.4940343 -0.037278906 -1.782246 6.432614 -2.056436 3.2845385 1.3827708 0.9183971 0.71046484 5.146521 -2.9394372 0.7791459 -6.1167884 3.5194056 3.702561 4.371356 2.7754385	Auramine O free base is a member of the class of imines that is benzophenone imine carrying two dimethylamino substituents at positions 4 and 4'. The hydrochloride salt is the biological stain 'auramine O' It has a role as a fluorochrome and a histological dye. It is an imine, a tertiary amino compound and a substituted aniline. It is a conjugate base of an auramine O(1+).
92446778	0.23815322 -0.5667324 -0.65080506 -0.9958964 -2.711854 -2.2931113 0.86963814 2.0911934 -0.76450473 2.6988733 1.5116616 -2.5806787 0.6446443 1.1009439 -0.6425687 -0.9573597 3.2506099 -0.4688358 -5.0604115 0.97330403 -2.869159 -3.1169522 -0.18271163 -3.9236653 -2.4097736 -0.1695281 1.1648259 3.602165 -2.4512653 -2.0619624 0.1298383 -0.035878055 1.8735386 3.7986424 1.8988144 2.5512953 1.2253661 1.2022052 -0.5371157 3.3391366 -0.63661194 0.259372 0.06340584 -1.7796893 -2.943658 0.5962734 1.4351183 0.13431647 -0.9183991 2.5027099 1.619557 0.69920444 1.3219488 0.77035135 1.3462158 3.0205503 0.55946183 -0.15956536 0.31403816 -2.2674003 1.1471792 -3.7944195 3.0889344 4.550017 -1.7281479 0.20433232 2.4810503 1.3398368 0.28409445 1.0653603 0.28841603 2.8092499 -3.5044227 1.3162673 -0.35352832 0.23610504 -1.5514318 0.88146174 0.98896945 1.5504838 -2.0340211 0.24267036 0.7063221 2.6438487 1.663951 -2.1557057 0.8600812 1.6847135 2.78904 -0.022656932 -0.8977172 -1.0247722 0.47149158 2.0088806 -0.12995943 2.5008817 1.1337138 1.2845544 -0.36565363 1.2739205 1.4391743 1.0227038 0.18300885 -0.8925427 -0.59411144 -0.8546528 -2.2363539 2.546101 0.87498766 2.151972 -2.098545 -2.308991 -3.8272455 -2.2076292 -1.1856188 -0.1263469 0.92934513 1.3184891 1.030259 2.5825388 -0.35569298 0.36831918 -1.4540318 -0.6991752 -1.0197685 -2.0301375 3.103293 3.4298728 -0.79130137 2.072868 2.9313784 -0.48801014 -2.4718215 1.2028397 2.1815436 -0.18966287 -0.72420335 2.2347934 4.9028177 -0.2679803 -3.1359565 -0.5318628 0.9129548 2.405936 4.812101 -5.8479233 -2.8328187 2.7055385 -2.4859867 1.4389795 0.4632901 -2.5570703 -3.9209614 3.012189 -0.13358937 1.3440447 1.2966111 2.503324 2.785355 -0.75184315 -1.19414 1.1455312 -1.8267095 -2.559066 -1.7442507 -0.71138376 5.0202713 3.2964642 -1.1496514 -1.0893965 1.0619675 3.4957092 0.80179805 0.4439292 0.24050221 -1.8610269 5.50321 3.9863327 -3.346023 -2.0221803 3.3448648 -2.6394713 -2.7844534 0.37206125 2.3089843 0.7608661 -1.0777143 -0.105868 0.94987965 1.1524609 2.326089 1.9686464 1.9438455 -2.440361 1.8131082 2.9683323 0.37011218 -0.74707305 0.6498598 -0.14583632 -2.210284 -0.7693691 0.9985761 0.43508777 -1.7176479 0.24978393 0.73162943 -1.0191613 2.044795 0.3913934 2.6256995 0.9325522 -0.59293157 0.62847817 1.3904521 1.7038075 -2.211367 0.60170025 2.9319363 0.99075824 0.109217644 -0.07413174 -1.6152656 1.4777504 -5.058157 -1.2573347 -2.4571385 1.7730811 -1.1538379 1.5629395 0.93440044 3.1098175 -1.3843889 -0.4257152 0.3488827 0.5878289 1.7299262 -0.29316726 -0.57749206 -2.4956267 0.1779055 1.6271958 0.8150878 -0.6056211 0.6365543 0.12996915 -0.7571838 -1.0016329 -2.327814 0.016225405 2.3329554 3.6778097 0.1419875 2.0583394 -2.1828077 0.08256525 1.0619097 -2.6185794 0.53294754 1.514399 -0.5631559 0.098015085 -0.904981 -1.353631 0.5837879 -0.16532716 3.222291 0.11136222 2.4121184 -0.55392706 -0.8047252 -0.72523284 0.7767559 1.7700124 2.7918577 -0.99713206 -2.4812906 0.6087609 -1.0751815 -1.1441978 -4.257276 -0.47020555 -2.4460676 -0.058080167 2.7923062 -1.8995979 -0.82230216 -0.3053837 3.1895394 1.6020166 4.8175926 -1.0004312 4.0520763 -2.5268404 -1.9928963 -4.423935 0.18368109 2.9641235 2.2308323 0.9469875	4-hydroxy-D-leucine is the D-enantiomer of 4-hydroxyleucine. It is a 4-hydroxyleucine and a D-leucine derivative. It is an enantiomer of a 4-hydroxy-L-leucine.
119058166	4.0998607 7.086999 4.3146305 -7.133882 1.8304191 -7.8142796 -0.8242152 7.199993 -4.508515 7.8873863 9.941154 -5.3599186 2.4517274 -3.332483 -0.049458534 -8.223141 2.8491004 1.1316496 -12.892853 3.899133 -11.324366 -10.669919 -4.857341 -14.1701 -6.9677696 7.2421627 7.0613756 9.714743 -8.175382 -8.122645 -2.7612724 -5.3256106 0.31384405 12.127226 6.423255 8.716545 1.002379 12.638204 -2.5285237 10.7169695 -6.1202745 -4.5971093 -0.3808155 -4.2008524 -11.495084 1.0799435 4.0075197 0.05219719 -3.9630249 5.0805917 11.695552 3.0643625 7.4616737 6.528975 9.253604 -2.616054 5.3259745 -0.0657251 -1.2396655 -5.9331617 3.1989791 -9.119397 5.693198 10.631737 2.2039013 -0.67614913 4.605955 -0.244906 2.7795193 0.6387318 -0.13749017 5.1807384 -9.878392 4.8780866 -1.2966186 0.14815068 -6.978147 0.5515201 3.0240262 1.887972 -6.9557605 -6.0241437 -2.2511058 5.3093934 4.125216 -3.0276911 3.4046383 5.3483114 10.328617 -2.5831568 -1.2311164 3.8479507 4.206917 4.8348618 -1.9490602 1.2196121 7.4316187 0.11426621 4.3719845 5.7844024 5.757162 6.5167084 -2.446478 -1.7017237 -6.9752846 0.14818595 -2.8211195 0.20152764 4.593677 13.334324 -10.520274 -3.053934 -9.63902 -0.2810433 2.6335912 0.8891851 -1.5603601 1.0062522 3.0149274 8.354031 9.631127 -0.70134413 -8.556547 -1.7181681 3.5929523 -12.896409 11.112386 9.475625 0.76252514 11.608502 11.411164 -3.8829017 -7.6618958 8.033377 8.151542 -1.0188756 2.1802905 2.1111684 16.379452 4.455058 -3.6996603 -2.574374 1.4147803 9.908169 13.53337 -17.189772 -3.3812358 11.511887 -9.724036 2.5372224 4.5650954 -4.5076013e-05 -8.09312 3.586404 -4.4412093 1.7199141 6.9521365 10.962805 13.797161 -5.5586314 -10.788822 2.729019 -7.5465336 -8.848772 6.7910857 -3.0189574 8.197969 8.514262 -12.175728 2.2922707 2.9376175 11.353958 1.291883 -0.16463065 -0.29356337 -4.0226426 17.446976 9.84886 -8.13107 -10.563245 5.31376 -1.6272211 -6.1680975 2.6935694 6.112175 3.3502321 -3.4267964 0.25979966 4.3128405 6.1236973 4.427939 11.84874 0.89636314 -2.4610858 -2.7971747 2.6467302 4.2522736 3.6370072 1.1669307 -0.32951048 -8.751096 -5.5923944 5.236479 8.137301 -2.6861484 -1.651131 2.289129 2.3095608 5.506675 4.9031496 -0.17065606 0.9857234 2.9847856 -5.327739 2.794424 3.127684 -8.662611 1.127023 9.4385 1.636636 -1.047004 6.083845 -5.8144813 5.7517247 -13.975438 -1.7393903 -2.477887 4.5725155 -4.194002 2.8720772 -0.09510043 5.988207 -7.2669754 -6.3251853 2.5769587 1.4926312 10.651527 -2.109629 -0.12870042 -0.5136323 5.1355524 3.976434 2.706362 -4.6173654 6.1332903 -0.17983606 3.1225772 -2.4201632 -3.9276114 3.881595 10.381582 2.7719493 0.74925 0.35793126 -3.4066076 -0.5693686 8.099201 -6.971941 -2.1189134 -3.4467406 3.154381 -6.5539503 -3.8386097 -5.672242 5.341607 -0.13460055 5.174606 -0.745036 10.577819 -6.562175 -1.8200824 -0.17050102 8.3256035 4.1716347 7.3246856 3.649392 -4.6070137 -5.598521 1.988246 -1.6277871 -3.89287 -0.6129361 -5.7953463 0.18797164 10.581618 1.2698296 0.4714125 -0.8318677 7.1139827 1.3581971 13.585088 1.6837481 8.477779 -1.3362538 1.9003602 -11.697389 2.6234531 5.730231 6.6123104 5.4311385	S-octanoyl-4'-phosphopantetheine(2-) is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-octanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-octanoyl-4'-phosphopantetheine.
16134417	-11.565687 19.148397 -19.278755 -4.803943 2.1801782 -28.274647 -20.66564 3.7450464 -5.960987 -1.1498948 18.787767 -27.70293 -1.5811497 19.4601 9.317732 6.96651 14.169107 6.0074515 -40.013393 17.009115 -21.563763 -20.889345 2.7013807 -23.58384 2.2030098 5.518325 -1.6864947 28.936338 -6.978476 -14.370304 -6.522235 -15.038612 26.217363 27.358109 1.2835304 20.330633 1.6777873 1.1382053 -1.1162404 0.7883809 -9.876617 3.1524897 0.9080386 -21.059715 -4.356093 -13.868077 25.497894 -12.684361 1.2011958 19.035908 18.168695 -0.2962866 20.743603 14.080497 3.2160497 9.603946 -21.77905 -9.64894 -17.230467 -5.3651214 -4.1014977 2.0555027 -1.0156332 12.32467 -9.602401 0.8261259 12.960287 21.904758 -5.9396544 12.606698 9.013158 16.646935 -6.2302413 -7.446633 -4.778542 -16.590025 -23.000286 28.637306 37.538956 30.595135 7.97616 -22.637787 0.5236899 8.21014 0.26368505 -8.1953335 -0.38342658 -3.5140562 36.575375 -10.573833 -4.036102 -22.51715 -3.46434 12.586808 -5.8483977 17.199402 0.22129948 3.8141017 -24.865852 -2.7905908 3.9743943 -22.358295 -35.9219 -10.352197 28.474688 -0.27844772 -5.8261113 -12.758735 1.1358258 14.291294 -14.213887 -20.918913 -14.857386 -8.351013 26.051367 -15.291893 12.7104845 2.3619795 5.1723013 23.59564 10.909701 -13.827209 -25.890734 -11.25228 32.486217 -22.61997 32.347794 17.624392 -6.0714755 13.2712 15.116704 -4.5488806 -35.097706 19.018274 37.77524 16.434208 0.11455633 -12.94281 15.586732 23.482304 -2.968057 -11.527919 -0.49374455 15.781016 35.525967 -24.120386 -12.089391 16.968824 -28.046253 -0.2185773 27.436394 -10.9861765 -49.283295 3.213046 -2.3627336 -2.4014812 34.93459 -0.16057009 -5.193699 -28.671276 -10.11515 0.42685407 -26.587955 -10.600936 16.40155 -21.274677 50.454586 21.257853 -21.744135 -24.46848 -13.929508 5.167504 32.428738 -12.633992 8.648407 -15.965566 15.366432 8.431325 -15.25836 11.304349 14.237291 -2.2879863 -27.071775 -16.711489 20.799587 -8.31789 -23.01292 15.17177 3.751337 1.2662891 31.3722 2.0261521 5.3732185 -3.969422 -26.503061 -2.7195842 17.43099 -9.046255 -7.28086 -6.05704 7.187223 -39.172493 14.228498 15.982494 4.4337163 4.670952 -1.4102845 -10.227049 17.39692 5.663474 -4.2986856 25.725924 11.7365465 -0.78874445 21.877823 7.1330767 -7.562471 3.139732 -10.971831 -8.387335 22.269505 -37.6339 -23.143559 -8.857938 -25.529112 -7.9030724 18.303152 -24.158998 1.5718589 -12.709824 16.671993 30.935179 10.376403 -2.66538 -10.174252 3.6607146 -0.6701814 3.0057955 -1.2725893 0.7052926 3.1103957 -28.992777 -16.507874 10.167621 -6.2075706 -14.75226 16.810017 3.4456658 -14.298428 2.9292445 19.075775 27.824844 5.835095 0.87407166 -22.409954 0.34423125 20.698286 -15.455492 5.4423094 -21.227665 -1.9865004 -16.572422 -21.356857 11.821127 -32.2203 -4.9545884 -3.1458707 6.951805 10.097894 14.514359 12.412638 -16.69582 0.9006678 37.541584 37.1626 -22.132778 11.658484 20.73942 -8.266438 -6.078708 -44.47011 -24.197674 -16.644733 25.933905 19.885006 -15.384604 6.4229927 -0.72403985 24.74139 -4.175104 4.7584295 -0.98423874 26.950523 -16.20646 12.424245 -15.2409315 15.976722 0.4243599 2.956001 12.662896	Complestatin A is a heterodetic cyclic peptide that is chloropeptin II in which the indole moiety is oxidised to the corresponding 2-oxindole. It is a HIV-1 integrase inhibitor isolated from Streptomyces. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organochlorine compound, a member of indoles, a heterodetic cyclic peptide, a cyclic ether and a polyphenol.
131708367	7.7735047 20.056257 6.3088264 -7.541548 6.2082605 -24.429163 -4.5610056 15.284545 5.0254173 12.954494 16.677036 -13.999668 -2.6254432 7.454913 5.446846 -10.51389 4.5184655 -1.7610383 -30.935934 12.42773 -22.164812 -18.897629 -17.595203 -15.81755 -16.952047 6.524717 4.5171237 16.83029 -8.128684 -15.369114 -0.79791665 -3.6220853 0.6470667 15.57995 18.880663 8.128325 3.8511398 18.53392 -0.4389176 5.301503 -14.457079 0.2575588 -4.0217934 -7.8574038 -17.159952 1.045063 8.282846 -0.17480814 -3.6706767 8.625146 22.42273 -0.6912179 13.393351 10.004729 18.162666 -5.104709 4.019331 -1.3750407 -10.048578 -12.245357 6.2894716 -12.681789 10.174929 13.093825 -2.8768134 -0.9316691 8.996737 1.4071634 4.560945 2.4404895 0.24344307 8.23434 -19.716228 6.8722353 -2.4700572 2.456856 -18.378782 7.1285353 6.1968427 6.299881 -8.943396 -10.845524 -1.7079923 7.3126907 3.3421428 -3.9094708 13.109941 8.728779 16.157965 -7.4121222 -4.3386526 -0.92927635 4.9269357 3.0512898 -7.722813 1.9320365 14.565164 -1.2955791 4.872841 2.690591 9.927883 7.9394345 -10.79186 -2.4298651 -2.3050933 -4.07462 -0.107755005 -1.302901 6.7519403 21.234917 -18.608734 -6.3775225 -12.397581 -2.2782688 15.802053 0.43780643 -2.7634244 0.8671259 13.941174 12.136514 18.8883 -3.1135182 -25.191439 -0.8157784 11.529849 -22.157108 28.503004 16.410885 -2.403441 19.799831 13.452147 0.41117692 -17.968088 18.775923 24.211958 1.2134578 7.3552504 -0.42330694 26.598108 14.565236 -1.2389622 -7.054568 2.649051 16.484562 27.024107 -22.251026 -3.3250136 25.458363 -21.086866 3.181727 14.252319 1.589357 -23.337692 1.4384594 -4.9136724 4.394993 18.336456 20.356329 21.969336 -10.662971 -13.5323715 2.5565164 -19.90999 -11.378101 9.292687 -12.476193 27.758411 11.041604 -18.599586 -0.90071625 6.597465 13.35143 11.361075 -7.1088395 0.8394046 -6.532261 23.605341 10.97119 1.0217845 -7.537652 1.7544194 -0.6442497 -8.0127 -3.0583248 11.586302 -0.030962616 -3.8959835 -2.2675526 4.462863 0.21715114 14.582485 13.62854 1.9805582 -2.4245543 -7.2076783 4.247285 3.3204434 -3.5683625 -3.4710891 -1.9611678 -8.736949 -11.221533 11.230596 17.849073 3.016365 4.250525 2.9323742 -2.9398754 13.828578 14.056667 3.2842267 2.503762 0.024954408 4.3112397 -1.395525 11.086721 -4.4538736 6.5102816 12.568285 -0.6164982 -2.4174182 -8.115834 -8.235105 7.696807 -17.312704 -10.661699 -4.0876875 0.77366835 0.5365153 -1.7346048 -1.3751085 13.518071 -5.220415 -7.3300753 3.4318583 1.5323557 18.672562 -4.9736524 -2.264377 -5.050553 7.8065457 0.5651158 -0.36187416 -7.737222 14.444476 -0.99384695 2.473639 -6.067729 -4.0447264 -1.4258306 14.341431 8.509768 5.763194 0.124464765 -3.30205 7.753313 5.3489857 -18.44693 -4.4566803 -3.5598938 -0.14763921 -8.306615 -2.143249 -3.9595423 7.515331 -3.290719 5.5344996 3.9635394 10.85512 -6.2954245 1.1060113 5.9063363 13.492471 -0.9178284 23.363077 4.4919124 -0.4942745 -13.742651 0.86466455 3.4672945 2.1561563 -6.6855497 -8.458606 1.7041268 14.544913 -8.477244 -0.18702282 -7.6839104 7.650208 -5.796861 17.300701 0.87485874 15.358748 -8.064838 3.591867 -18.505816 -4.230066 9.334269 5.67966 8.336827	(R)-3-hydroxypentanoyl-CoA(4-) is a short-chain (3R)-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R)-hydroxypentanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-3-hydroxypentanoyl-CoA.
12443127	0.973511 5.668331 -2.4207401 -2.8695235 1.9391997 -8.738239 -5.985004 2.4747603 -3.273315 3.7963433 4.820159 -5.3071527 0.8143006 8.77408 4.201199 1.3474145 4.0553594 0.5334915 -9.812189 5.085335 -4.118168 -5.161558 -2.930568 -6.9408555 -0.28112426 0.46540084 -0.45745805 8.295338 -1.1796131 -1.5124418 0.9122666 -1.5523208 3.693779 3.9573636 2.508062 1.3859351 1.7089838 1.9538019 -2.5198581 -1.8788126 -5.4919634 3.7585034 4.3292646 -2.1829205 -0.6835691 -4.3464513 7.6145854 -2.4136899 -1.7569618 6.6968503 5.689553 -0.8235048 3.543259 1.1885139 -0.7543455 0.79518247 -5.6643023 -2.0602894 -3.9052446 0.028861787 -0.97211516 -1.4099131 -2.463841 3.1173072 -0.6814059 -1.691652 0.35151327 1.5123559 -1.0291834 0.012699693 0.0767715 3.4340239 -0.07100739 2.384524 0.44962266 -4.098114 -7.7543244 8.078507 6.1293516 3.613518 1.0533627 -4.5863056 0.6380809 -0.8744989 -1.5194683 -3.2396197 2.1578627 -3.8883438 8.622614 -3.3101993 -0.23593359 -7.4353743 -1.0896193 0.8820967 -1.5871496 1.2661432 1.0303746 -0.4719894 -6.103453 -2.148777 0.119874895 -5.824958 -7.7584996 -2.784609 9.246077 2.919151 -2.422208 -5.1078706 1.7137731 1.5167861 -4.554046 -3.4613285 -0.68347824 -2.3064973 10.04229 -6.810419 3.0083637 -0.14958078 2.655078 5.2342157 1.7140138 0.4686594 -6.0025787 -2.4153092 9.264018 -8.707195 4.7606335 6.9065065 -3.1256886 2.1380258 1.6487426 2.0289543 -8.147936 1.537042 7.911541 4.353266 0.16314949 -3.5763083 2.3900037 5.945427 -1.120166 0.049331382 0.80775005 4.5088415 9.47596 -4.4433327 -1.9977895 3.7307482 -8.21514 2.4815376 8.239763 -3.1353755 -10.131711 1.2796556 -2.057593 1.0618342 6.451271 1.3779026 1.2724301 -8.304956 -4.197426 -1.4677539 -3.069148 -2.9195812 2.947719 -1.4674814 12.140371 4.5743713 -4.770144 -6.172144 -0.5373284 1.0330305 6.5191746 -1.425375 1.1986681 -2.8177376 3.9569995 1.0637276 -4.775256 3.8821533 3.9888668 -0.3726446 -9.267653 -1.9468837 3.3707476 -0.41087204 -2.3768759 -2.9004126 -1.5850017 0.3261583 6.5867724 -2.1238449 0.534379 -0.67530715 -5.6600537 0.35876787 4.5384345 -0.5713941 -0.7306203 -0.0006877184 2.5162103 -8.061095 2.546277 4.5683517 3.8624382 0.40842724 -0.61001694 -2.1284344 5.498561 3.5746655 0.0048426837 3.9164004 -0.95650595 -1.5875258 2.380904 3.8713486 -0.020854596 1.3797951 -1.2244599 -5.1414595 3.394231 -10.021007 -6.0030575 -1.4087253 -5.415338 -2.0860043 3.1929314 -1.3944299 0.649706 -2.7188823 3.7591882 6.8345094 3.4707575 0.5248537 -4.0669856 0.2335417 -2.5202663 1.898093 -0.6920288 -3.6128092 -1.2159193 -4.903478 -4.3716154 1.495569 0.7734102 -2.2476246 2.2202592 -0.008543424 -2.936695 0.5327195 2.3442607 7.1595774 0.24792182 0.7541542 -2.949147 1.3447121 3.878705 -6.8393717 -2.0244186 -3.7901077 -3.9754918 -2.7757857 -4.4307804 2.6805315 -7.6597123 -2.78675 -0.9010259 0.6404208 1.5926138 4.99644 1.9968429 -1.6566668 0.01941332 6.5265546 11.032325 -1.9294486 4.1893535 3.0178752 0.18383148 1.5774602 -6.812126 -8.420368 -3.4057953 6.825614 2.7981124 -6.919576 0.5758601 -2.6445844 7.452617 0.8372661 -0.19711913 -0.9969603 9.312664 -0.92299336 1.5164169 -6.984966 3.2043986 -3.231018 1.046804 4.5967035	Sugiresinol is a norlignan that is an isomer of agatharesinol in which the dihydroxypentene side chain is cyclised. It derives from an agatharesinol.
174541	-2.307583 8.042857 2.5465152 -18.2175 -0.77737856 -21.161242 3.0872955 10.92164 -7.82596 2.6385343 6.6241207 -13.864528 1.9420562 -11.108927 -4.692148 -10.660352 -0.6050288 -0.21094522 -13.933825 12.059017 -17.242542 -14.918892 -10.174792 -18.494347 -6.4182096 9.175445 13.094166 5.3944836 -9.014213 -16.734291 -2.6114607 -9.305676 3.7277586 16.241564 5.9430194 11.046857 -1.5608909 14.700739 0.9413608 23.935825 -6.6418157 -2.5909412 -4.806254 0.27577153 -21.93726 1.2874752 -2.5658717 8.773278 -9.713602 13.660965 11.4920635 7.4669514 1.1292706 11.566016 14.316197 -1.1588671 7.517921 5.620432 0.86930484 -4.580118 0.72022676 -7.843677 16.92214 10.06125 -13.6554785 10.1564045 9.693718 5.260605 3.0656145 2.4458592 3.7494357 13.1923895 -17.364393 1.1950972 -9.69779 -2.1704166 -10.921092 -4.707417 0.060796283 11.243053 -17.696064 -12.854579 -7.7291183 13.1838 12.314812 -8.872074 -1.32986 13.525943 8.420139 3.529879 -1.0188946 4.6360865 -2.990741 14.5094185 -1.7210549 1.9864724 3.5667722 -5.5204754 -8.535429 4.9486685 7.265574 8.808864 -9.872359 -10.051758 -2.606164 -8.311354 -6.6447515 1.6944876 -1.4370447 15.112945 -10.280474 -7.3471146 -13.947518 4.6852307 0.18400884 -6.297544 5.333393 11.190407 3.9822328 13.444762 7.7913213 -1.7633322 -10.549799 -2.835202 7.1897087 -13.821279 21.258894 20.943892 -2.0462394 7.0608315 20.722557 2.482924 -13.313096 15.969925 14.992348 -5.6661906 -6.466518 -3.7172763 31.486313 -1.8178196 -3.8381498 -4.7615094 8.694424 16.559357 21.08838 -23.760286 -5.5300856 12.351083 -14.358723 2.74678 4.375122 -0.9126533 -10.551673 6.3189883 -2.1708653 0.24713758 19.420618 9.462597 17.953999 -5.8964972 -22.802137 -0.04905175 -8.99954 -12.716107 5.110545 -16.569754 22.453714 8.39784 -11.891904 1.2106824 -3.6142375 9.133411 5.278934 1.9785936 -2.3109078 -6.7316184 30.02898 21.752987 -21.754765 -25.781467 15.494125 -7.8776917 -10.092295 11.684876 15.738228 8.756516 -6.464048 1.6179621 8.2811775 12.003253 19.2541 16.540724 4.2077503 -10.911674 -8.902412 3.8276024 9.216099 9.438276 4.928015 -4.5623655 -15.004452 -7.00164 8.312908 13.372315 -4.693717 -8.863032 11.105917 8.73272 8.572083 11.003446 3.848728 1.8821198 1.6754692 -3.9891706 10.977188 7.1684422 -20.22001 -3.4269571 12.108908 0.75976396 0.9212919 13.420125 -12.169514 9.285897 -23.500103 0.8547528 -9.180868 10.905147 -15.160859 11.271566 -1.1204642 2.6687589 -21.064325 -8.522704 6.468722 5.4523344 11.934064 0.16621163 -5.794996 2.722106 11.305368 0.603658 -3.5858214 -3.7273943 6.0358677 -10.762466 -2.8684602 -5.042493 -12.035845 6.8488345 19.66207 9.497301 -1.2039994 10.655378 -8.8148985 0.43074024 18.551079 -11.422439 5.185853 -2.265006 1.4109135 -17.137009 -1.506207 -2.1952262 4.3974457 1.3732672 11.554891 8.706265 15.832956 -12.455119 -7.2544384 3.3857322 12.52562 11.023029 14.9919405 -1.6450874 -5.8799944 -0.5170989 -9.05564 -3.1357617 -11.947836 3.6208274 -0.7035278 1.7440249 16.471941 -2.5222602 1.6344831 2.1918824 9.879707 -4.7673616 27.315115 -8.992977 12.8092785 -6.9408627 -7.1054497 -16.861639 2.0280375 0.25649792 17.17555 8.46629	Phytochelatin 3 is a phytochelatin that is a heptapeptide consisting of 3 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is a phytochelatin and an oligopeptide.
101937091	8.463577 4.8630137 -0.34679028 -3.0315933 -7.2549734 -2.775611 -4.812419 -2.4435933 4.4232717 10.90171 13.379433 -9.33048 -4.8699837 13.773804 4.4734077 -0.4906204 19.569891 -3.5466957 -12.385842 5.6135454 -2.7095752 -17.655981 -10.65906 3.783764 -11.358749 4.4799643 -0.8907585 18.45723 -0.842926 -10.916115 3.5122087 2.824963 -3.290998 8.534524 14.782637 -0.8791373 -1.8383104 7.394637 -6.4373074 -0.7576224 -9.346039 7.4167113 20.494392 -5.8717003 -3.920573 -1.1592153 0.41668525 -0.90110713 -4.037424 4.867506 7.493033 -9.251619 5.8624234 0.56822884 2.8611507 15.043298 -2.3254297 13.309183 -1.7231245 -1.232101 13.137068 -11.055345 -3.8713894 20.98964 -6.8179426 -6.7818 4.6363153 5.5734553 3.41265 -6.2707863 -9.397073 -0.7095864 -12.329335 -2.2042117 7.908998 -4.84051 1.90275 14.025302 4.964397 6.4427934 -4.35261 -2.1082592 -1.4834548 11.63398 2.727386 -7.3625507 4.143928 -7.4931574 14.2542305 -3.0915782 7.955248 -1.9830726 -6.9747167 3.666817 -1.1441816 8.906539 -0.13778621 5.6239552 -8.516051 -5.548071 2.6931095 -14.631361 -7.8543386 2.380226 8.360289 9.802595 -9.563217 -13.146987 -5.970358 12.813353 -10.740082 9.073852 5.5763917 -2.330608 11.874704 -7.714077 -0.5948076 -3.3376787 7.080231 12.192546 3.2746367 6.8697796 -5.1255083 -2.8710573 13.636216 -15.368271 12.384163 3.5944376 -4.813742 11.558814 -0.89778376 3.2548566 -14.005626 4.4754624 12.27734 5.533525 5.295415 3.991727 14.71763 9.935904 -8.023793 -0.91611457 1.9968969 5.5451527 1.4871454 -10.004373 -11.606007 7.4649425 -4.654732 -1.9565183 -8.995641 -1.847229 -8.394179 3.9462476 9.3420725 -1.8661588 6.293631 7.216067 10.968034 -5.4546204 -6.5041385 2.0824819 -7.9294834 -3.693117 -17.465858 1.9112871 14.854911 4.145306 -10.675744 -6.4687176 3.7293046 8.502068 -0.16475609 1.0659575 -5.6689897 -3.6268578 -1.266005 10.916078 -2.658232 3.0136971 -8.545027 5.313485 -11.163242 1.5682507 7.0388794 2.061924 -8.784019 3.113241 3.5137029 1.7560072 10.623088 5.85958 5.3235273 -9.6489935 8.509665 1.4284463 11.65451 -2.0985034 3.5515027 4.4777074 3.2667599 6.6823626 5.8501315 13.186522 5.159255 4.860966 10.274353 -0.954122 4.43889 7.965487 1.5707958 -2.268385 -10.422484 -11.496628 5.313684 1.2517318 0.40597463 -3.9523191 2.6612055 5.229804 7.4674473 -7.6810923 -7.697492 -0.65529615 -0.32684675 -13.077624 -4.1646037 4.6101856 2.5817392 11.26058 -0.8661519 1.3790979 4.571829 -4.379938 2.294185 4.4790826 5.297265 0.08436023 -6.203306 -16.333261 -6.0409937 2.0131238 -9.544271 3.8765008 -9.588096 -5.246496 -2.1253035 9.012916 -6.6819034 -8.778764 2.2751114 1.217067 -4.4860244 1.6234686 1.3979561 13.294173 6.3021593 -4.682433 3.1793637 -0.7176955 -11.786301 2.8489397 -7.3442006 0.4612987 -4.9390187 -8.306764 3.4806066 -2.2732797 7.4202824 -5.332687 1.1625053 -2.0446656 -5.0366364 14.025215 10.724224 0.13566378 -4.214258 3.0796165 -5.380875 -7.2273865 -14.446791 -4.4653144 0.5837854 1.5158412 -1.0222049 -8.170198 -17.652716 1.1104541 13.900561 6.4557614 8.51558 -5.5592012 19.915749 6.126695 -8.288145 -18.906046 1.7212253 -4.694743 4.6207414 9.3056965	Triptocallic acid C is a hexacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a hydroxy monocarboxylic acid and an epoxy monocarboxylic acid.
86289803	-2.1686368 4.4454913 -0.7661504 -3.1274736 0.51177734 -7.1259108 -5.4302883 1.9472109 -2.6695278 1.6171875 5.507755 -4.7724257 0.99753696 5.4450836 4.220567 -1.3884714 1.4664533 0.0031365193 -7.700865 3.094354 -3.2272165 -2.276418 1.1482543 -5.000201 -0.08464355 -0.914626 -0.9309617 5.6844635 -1.1611812 -2.6187038 -1.059615 -1.183628 3.2713232 1.0630944 -0.84715736 3.8686461 1.102393 1.5700724 -0.010643072 0.4229833 -2.39536 1.0102494 0.5101492 -4.7898064 0.77021587 -2.28266 6.1023097 -3.2481515 -0.5147808 2.0398836 5.926337 0.235375 2.615422 3.034143 -1.7705824 -0.44046935 -4.3080616 -4.382432 -4.3861413 0.34211823 -1.6232108 -0.51693064 -2.4900622 -0.73256004 -0.048165504 1.4695938 0.55310637 0.4998892 -1.9997892 3.051922 1.5921946 0.5619949 -0.78926706 1.1022613 -2.8784869 -2.4299886 -3.6193957 5.570606 5.885235 5.0882225 2.1203291 -4.169126 0.024155013 -1.4030833 -0.85822725 -2.0833654 -0.064741164 -1.7279876 6.228 -0.9742983 -1.3159087 -5.6713996 -0.29864484 -0.6218644 1.4834074 2.1010551 1.1142784 -0.6789389 -5.1707177 0.58491373 -0.3630813 -4.9219766 -5.247388 -2.9033785 2.681966 0.5345847 0.6047842 -3.3310692 2.597923 -1.0704272 -1.682809 -2.473643 -2.5713043 -1.2543424 6.33331 -2.7612958 2.0775561 -0.63239163 1.3369731 4.0925426 2.9436913 -0.9455494 -4.5405726 -1.4883991 6.6835732 -5.6243286 2.5171247 4.751849 -0.8234575 -0.42966434 2.9060829 0.5158427 -6.4659257 0.54494715 6.0465827 5.550842 -1.5610899 -6.4003444 1.4611018 3.8605866 -1.7977875 -0.55337304 -1.9598603 3.5934498 8.491476 -5.723993 -0.8850341 1.0174752 -3.4179754 1.1620578 7.802463 -3.7491484 -11.266342 1.5208002 -1.695568 1.4963611 4.0441675 -0.6480411 -0.78843594 -5.193003 -1.1959926 -0.56367415 -1.8843449 -1.3591707 6.3951616 -2.8765604 7.9398713 3.1614506 -2.5268316 -3.9380715 -0.1626981 -0.7662771 5.7534075 -2.3967302 3.0382369 -2.6747875 3.6508322 -0.02525518 -4.1225157 0.6167536 4.84848 -1.5483698 -6.1903677 -2.4635074 1.4146725 -0.87136304 -5.53573 2.9673426 -1.0701576 0.72245 3.743879 -1.5871704 0.19385196 -0.3565844 -6.370318 -1.3097525 3.678916 -2.2030215 -1.1776245 -1.0159447 0.68906355 -7.7229977 2.050546 3.1549199 0.6395435 -0.38395625 0.20599362 -1.4457067 5.219535 2.842805 -2.3583698 5.87683 0.45102385 0.6025695 4.422489 -0.4943697 -1.597272 3.70904 0.7240283 -2.4003403 3.0850866 -7.1218348 -5.0887537 -1.3323363 -5.5001993 -0.38550818 7.205883 -2.6825433 1.2534353 -3.7969532 2.027496 7.2882805 2.2263494 -0.7260675 -2.7229607 -1.3999246 -3.5841637 0.14999826 1.5131198 -0.82454526 0.394305 -4.4117765 -3.1024814 0.05784818 1.2383142 -2.3439171 2.2676668 0.43127936 -2.5764565 2.8340416 -0.40804645 4.758541 3.9010186 -0.30730534 -4.3281274 -1.1533262 1.6642618 -4.4150896 1.3007098 -4.5138083 -0.5663673 -3.444285 -3.0215497 2.735242 -4.8194194 -0.7081624 -2.8164816 2.1235178 -0.06868716 3.9583097 3.483355 -1.5347229 1.8022035 8.299678 8.328452 -2.302489 4.662821 4.308838 1.3800282 -0.69760877 -6.2445707 -6.73544 -5.4159656 5.11372 3.9287658 -3.4255602 4.3072095 -1.1204398 4.095838 0.42556712 1.7552391 2.6564379 4.772174 -2.2961202 3.0550318 -2.7678092 1.375204 0.563252 2.088438 3.5987785	2,2',3-trihydroxydiphenyl ether(2-) is a phenolate anion obtained by selective deprotonation of the 2- and 2'-hydroxy groups of 2,2',3-trihydroxydiphenyl ether. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2,2',3-trihydroxydiphenyl ether.
11881	-1.7611842 2.4477112 -1.9464221 -2.0128868 -0.35850132 -5.36798 -2.020919 3.0523424 0.03090623 0.29476607 1.3476074 -4.194205 0.16342418 2.8388412 2.6995115 -0.34887522 2.162522 0.22469115 -5.3872585 3.5532844 -2.238678 -4.178501 0.37805226 -5.72268 1.3575944 -1.0016955 0.17079815 2.6321244 -2.2213511 -3.2019324 -0.68198097 -1.664931 2.2610595 3.7251809 0.38575828 4.238727 1.4062248 2.072585 0.41803256 1.9556303 -2.666962 2.638988 1.0088161 -3.0620399 -1.4601426 0.025255175 2.976563 -0.37585342 -1.3459532 3.544551 4.2980623 0.28556293 0.60387725 3.136918 -0.10067204 -0.30669835 -2.7440848 -2.4892766 -0.66413844 -0.5870187 -0.91571915 -1.8871623 -0.3983425 1.332424 -2.5816185 1.5103946 1.131253 1.5075374 -0.92574745 2.2315657 2.5050018 1.6789882 -1.7843786 -0.4034786 -2.1666672 -2.0474641 -4.3055024 2.9228034 4.3098783 4.130877 0.36569613 -3.3332553 0.21579278 0.9695349 0.48552313 -1.5568982 -1.8699292 0.3375962 3.414711 -0.97739184 -0.65117556 -2.713023 -0.07230158 2.0508564 0.35313538 0.1061682 1.9473203 -1.5886159 -4.8359475 -0.41315895 -0.57073677 -2.652389 -4.247284 -1.7260774 2.6512337 -0.12738642 -1.6217782 -2.0169587 0.31747696 0.24015838 -0.8231199 -1.5392256 -1.9169855 -1.0348729 2.8428688 -1.745548 2.1892884 1.3034323 1.3103031 4.2695265 1.2912655 -0.7491895 -2.97444 -1.9949106 3.3547416 -1.9764822 3.7089272 3.782602 -1.1627058 0.13798094 2.6408718 1.7205086 -5.4230957 1.2018368 4.522185 2.4195921 -0.9799345 -2.2950726 4.454072 4.089756 -0.9896296 -1.1260805 -1.9428612 1.7138544 6.1075253 -5.7061524 -1.8597032 1.3616073 -2.8846605 1.5987271 3.587767 -2.5474138 -6.164865 1.1182978 0.26705542 0.8356682 4.6432705 0.08337313 1.0011677 -3.7975745 -2.387064 -1.1834722 -1.1092418 -0.5424095 2.9506254 -3.6236906 6.742326 2.0786142 -3.4139972 -2.1295884 0.46384922 -0.038796633 4.5623293 -0.84419876 1.4277127 -0.3049446 3.9942396 2.3529832 -2.1197267 0.41456375 4.0837092 -2.1909103 -5.139189 -0.30717027 2.2091792 -0.13477263 -3.983788 0.59402275 -0.36572516 1.063828 3.9367738 -0.40916634 0.9801974 -0.1698964 -4.191861 -1.0104487 2.7118917 -0.27556443 -0.6252892 -1.6968102 -2.0839605 -3.4752536 0.031040505 3.2139907 -1.4147089 -0.33740482 2.3619356 -1.8861177 3.943698 2.9372244 -0.6756197 3.4328196 0.48553675 -0.24676526 4.9297075 -0.13482541 -2.987741 -0.110718586 2.005976 -2.4472675 -0.046496116 -1.1206667 -5.5661087 0.3320588 -4.902848 0.00952483 1.261512 1.1150275 -0.40346813 -1.8367689 1.5096544 5.967555 -1.1144681 -1.5432628 -1.2191608 0.58642906 -0.64674973 0.25469124 -0.55953926 -0.90168184 -0.0058291294 -1.6937382 -2.1828072 1.5148453 -0.059143677 -3.9453278 2.2532575 0.6663082 -2.7009432 0.69524765 3.4306006 2.7459323 0.41714197 0.036488503 -2.5485137 -0.32200137 2.7843683 -3.260846 1.529643 -3.440815 -0.8130456 -2.9195611 -2.9682562 0.92434794 -4.299218 -1.2624549 1.4247373 0.5195699 0.800447 0.80618376 1.6204756 0.3079611 1.4042176 6.7740164 4.671999 -1.9226604 0.83953536 1.8648812 -0.8979208 -0.55780184 -3.7324176 -2.1480072 -0.36930308 2.2406015 2.3050454 -2.7429273 2.0222163 -0.47285128 2.292198 -0.0049082357 3.0909584 -1.2376682 3.3768892 -1.6410112 0.08594479 -3.6655686 2.0666347 -1.4881643 2.3459868 3.5634682	4-hydroxyphthalic acid is a benzenedicarboxylic acid that is phthalic acid in which the hydrogen at position 4 is substituted by a hydroxy group. It is a benzenedicarboxylic acid and a member of phenols. It derives from a phthalic acid.
4678093	1.8348181 1.5965328 1.1306332 -3.4481149 0.22136664 -2.2798564 -1.3899983 2.8738427 -2.9467402 1.8992187 2.8485355 -3.8894243 0.58455247 -1.9211302 -1.6668032 -3.0725162 -0.69139886 1.706275 -3.6316617 -0.40466335 -3.4173932 -2.4130795 -0.33375227 -6.0642147 -0.70650834 3.536762 0.71406144 3.5268972 -2.517916 -3.5246913 -0.70528734 -3.5721316 -0.09972356 3.3430033 2.686757 2.404122 -1.9239504 6.5569353 -0.6765142 4.951923 -1.7883263 -4.084317 0.5000639 -0.92229253 -4.6562386 0.53654253 -1.0525181 1.0150597 -0.46427408 2.4548795 3.711719 1.4953301 3.006251 3.6942654 2.1074488 -2.57354 1.6795158 -1.7815738 -0.17416567 -1.0686814 -0.40978575 -4.7348986 0.38881528 5.2654476 2.643384 0.33299735 -0.0067363977 -1.0938059 1.9594721 -1.1918558 0.39542025 -0.4872257 -2.818456 1.4421206 -1.8001095 -0.37376577 -0.4213419 1.7869078 0.118310444 0.34871787 -2.6503775 -2.1318567 -0.28261355 2.947907 1.0437689 -0.19524544 0.77603215 2.2287893 3.9857314 -2.0855937 0.75910664 3.927904 1.7218448 -0.15662305 -0.1841332 0.13346925 1.0675436 -0.11908043 2.2962463 2.672546 2.4066553 1.410712 -2.3498044 -0.6358725 -4.7677927 2.5399928 0.8684527 -0.1934642 1.4360541 4.011092 -2.1761532 2.3634038 -3.9225972 -0.76017094 0.63296616 -0.17585653 0.61723167 1.2351847 2.767163 3.8530731 5.708673 0.86899376 -3.0616415 -0.9185998 1.0021379 -5.8678656 2.997308 4.487239 1.2054023 2.4433227 5.3554797 -3.3675413 -2.3474383 1.8536749 2.8428743 -0.346526 2.4559708 0.99275756 7.015011 -0.09007368 -2.7972875 0.6165914 -0.23616621 2.9610562 5.0792737 -6.7218657 -2.0460474 4.640307 -2.7720542 1.2638421 0.96696633 0.23331082 -3.9002752 0.6740589 -2.140008 1.1406066 3.310444 4.3435993 6.295247 -0.23082486 -5.6613955 1.4112229 -2.5219584 -3.8564403 3.3951552 -1.0561085 2.553692 4.2682037 -2.8400834 3.5932941 1.9014982 4.032731 -0.48322657 1.0451099 -0.8793686 -0.41948122 5.846169 2.738042 -4.4442406 -6.291203 1.7402107 0.7242054 -2.2912765 1.2299993 3.4120278 1.4397362 -1.7823199 0.9725834 1.9923307 4.5203238 1.8468142 6.2973747 -1.4113811 0.07397328 -1.6348915 0.617572 0.8654295 3.4581242 2.0845103 0.05521588 -3.888332 -0.64493996 1.7030375 2.8611188 -0.10007804 -3.3168678 0.8470766 0.7085218 0.35915858 1.1920087 -2.440799 -0.55437607 2.2456412 -4.112937 1.3754061 -1.1420044 -4.1155457 -2.0221329 3.4236002 -0.98689884 -1.405083 2.554143 -3.0168135 2.7665424 -8.3498535 0.6757462 -1.3293577 0.21501136 -3.6784098 2.3607483 -0.2489076 0.7926434 -3.0183544 -2.4433987 0.95851547 0.62960964 5.538592 -0.41694248 -1.4263096 0.91707695 0.4195523 -1.0802104 1.1434971 -1.0184237 1.864445 0.47445196 1.7125735 -0.05603064 -2.154459 2.5917234 3.4965646 -0.2944109 -1.2396966 1.0336407 0.54778486 -1.1004319 3.356135 -2.962649 -2.9183156 -2.9563985 1.6166348 -2.9112701 -0.24336132 -2.0914984 2.1647248 0.7917651 -0.0901618 -3.3357122 3.9338982 -1.4852053 -2.5360787 -1.4282085 2.7526913 2.4919744 0.25521427 3.903121 -0.81833273 -1.5759232 2.0064435 -2.0556312 -2.932156 -0.46637368 -1.4546789 -1.8101573 4.196787 1.591556 1.2631724 -0.8717496 2.7935827 2.0087214 5.749858 1.7657876 3.0720341 -0.5106836 1.1573933 -4.0593166 1.9750612 0.0013145953 2.8354733 2.717504	Decanoate is a fatty acid anion 10:0 that is the conjugate base of decanoic acid. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a medium-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 10:0. It is a conjugate base of a decanoic acid.
118797929	6.4181213 9.442074 1.6485775 -7.4383636 -2.083068 -9.294151 -5.781834 3.80857 -9.251593 6.9520426 11.612425 -8.411304 4.2024684 3.8939304 1.8381526 -5.9394875 4.4227047 4.128476 -13.554268 5.0256896 -5.506673 -5.7156854 -2.6432242 -10.348095 -6.319264 6.072712 6.4212427 13.091596 -6.393668 -7.3526025 -2.4453838 -5.256191 -3.903494 6.176747 13.277467 7.7221484 -0.19194022 6.8636937 -0.6908213 6.205807 0.64142436 -7.2619267 0.12927166 -0.0065586567 -8.364001 3.6413887 -1.394699 0.94322515 -3.101143 1.9118755 7.7664824 5.3719983 4.9449 5.7807817 1.7451648 -3.890851 -1.1228337 0.7074187 1.7491944 -4.7751765 0.8301018 -8.660812 -0.6187457 9.456257 2.9039817 0.07120224 2.831516 -0.22116613 5.273529 -9.282852 6.7262707 -0.14976422 -7.325243 1.6231571 -3.0888088 2.0967155 -6.738536 7.3698444 2.0831916 4.9367585 -5.153695 -1.0854073 1.3862078 9.910303 1.9243784 -2.7428596 -2.9003286 0.44003928 9.361926 -4.3442383 3.2681506 3.2337713 6.094667 -1.8145052 -1.8786968 2.0947359 -1.1849161 -0.24514352 -0.38508523 2.9229589 5.1226315 0.95714927 -6.243138 -3.524331 -5.975713 6.3743653 -3.4099336 1.5312388 3.832418 7.451821 -6.9454203 -0.69994503 -11.221645 -4.3602357 -0.39215404 0.6224458 -6.5292797 6.0014863 6.1133647 9.845973 13.825601 -0.020250805 1.4761144 1.5446068 6.962108 -16.841866 9.267964 11.553647 -4.7772684 6.695353 9.724686 -5.2014074 -4.4214826 2.4872167 7.5221033 -6.329553 1.7682407 0.7759279 13.108112 2.2925136 -3.1116476 0.8785518 4.3524294 6.653661 9.352686 -13.986061 -3.8789253 7.4438515 -5.0696144 -1.049644 -1.3056313 -1.6262841 -9.377076 2.944021 -0.10662222 -0.60990906 -0.046589978 9.43507 13.06759 -0.9786748 -10.746317 7.6570044 0.20320457 -6.1408 8.073191 -0.5245889 4.2775164 9.404711 -3.478094 5.1062436 -1.0452212 10.9607315 -2.4730847 3.1841936 -3.1288357 2.7933426 13.586724 4.7565336 -6.258719 -7.8496776 3.906234 1.9789257 -8.996048 -0.7236271 6.0996666 3.9055738 -6.109115 -1.5450242 4.386174 7.5643673 4.7672296 12.500187 1.3680679 -3.8863416 2.4170198 6.634595 7.352995 3.296581 6.4294395 0.91393995 0.2721536 1.9772637 2.0684402 0.5141485 4.091064 -4.5416207 1.3247632 -5.351297 4.9961157 -1.9938624 -1.8073995 2.1534932 5.628432 -8.164755 3.569222 -3.5473814 -0.6463848 -6.7135677 5.8474956 -3.3679533 -2.2897825 7.700293 -4.1906023 4.3034577 -14.735416 2.9853206 -7.5632057 0.89288235 -4.321628 6.4433355 4.136887 2.6609073 -0.03621999 -4.9013686 4.6010413 -3.2285972 7.330404 -4.8768034 -7.0562572 -8.312466 -2.782172 -1.7749474 1.3469675 -5.3972774 1.8855577 5.7237186 -3.4214382 -0.6295674 -4.5420012 7.777996 8.259981 2.9594562 -0.34264803 2.8406167 2.5228012 -5.269857 9.639664 -0.8929142 -8.406569 -4.3840523 5.741774 -6.3981485 -2.405095 -3.6935613 3.4589305 4.5758305 9.054289 -2.595108 8.457098 -2.9600658 -4.5611963 -2.1511168 1.6691239 2.7817097 1.1311675 10.800627 0.75615185 2.8044817 5.4418583 -4.6492248 -8.009795 5.635321 -4.7772803 2.0848303 8.707553 5.5488195 0.47526863 -2.127824 7.959126 5.591071 7.2195477 3.4795527 5.090948 -2.074137 0.61627996 -3.0445564 0.38943243 2.4443953 4.846092 2.4869928	(5S,15S)-5-hydroperoxy-15-HETE(1-) is 5-hydroperoxy-15-HETE(1-) that has 5S,15S configuration. The conjugate base of (5S,15S)-5-hydroperoxy-15-HETE. The major species at pH 7.3. It is a 5-hydroperoxy-15-HETE(1-), a hydroperoxy fatty acid anion, a hydroperoxy polyunsaturated fatty acid anion and a hydroperoxy(hydroxy)icosatetraenoate. It is a conjugate base of a (5S,15S)-5-hydroperoxy-15-HETE.
23672301	-0.93238074 5.6475616 2.2374895 -3.5263453 -4.429657 -8.129287 -2.7911103 1.2607315 -1.1948621 1.0623345 4.702972 -5.4739256 -2.1279583 1.6595953 -0.75344753 -0.25175282 -2.0260358 -1.3481299 -8.857541 3.2467458 -6.479625 -5.8500443 -2.1234736 -4.3553314 -2.6515553 2.8834426 1.9116116 2.5432165 -1.2097617 -6.0120597 0.41246706 -4.9958935 -1.3866072 3.2225335 4.598465 3.4605892 -1.6668357 3.4053395 -2.7186277 4.5909863 -3.9609735 -1.5597252 -1.5139419 -1.186386 -2.1827934 2.187127 0.11238037 2.9707 -2.9409928 4.6289506 5.3837533 1.280267 1.8888246 2.021831 3.590201 0.7991232 2.7410324 2.9166136 -1.8980788 -1.3371704 0.31614232 -4.3308454 3.7897007 3.2470152 -1.4401888 0.2590335 3.8372931 0.3307773 -2.0889165 0.064311266 1.8998884 4.676131 -3.7458997 -0.1631713 -4.125395 -0.69596016 -3.2547014 0.4743348 0.44933188 2.727868 -3.2705019 -4.2256956 -0.43674612 1.3588787 2.05297 -4.5951004 2.4715579 4.4739656 4.5395784 1.4460244 -0.5990087 -3.6522195 -1.2360727 1.2144771 1.1506988 4.584655 0.73286456 1.1772339 -3.059927 0.32615536 3.9651814 -0.35131344 -3.8632145 -4.359929 0.2739369 -3.7606277 -3.7110736 4.7562237 -0.15804349 0.22139256 -1.78576 -3.8191843 -2.3676 -0.8093395 3.5663788 -1.4395592 -2.2901192 1.5112778 2.655194 2.7916875 2.8736763 1.286408 -5.443356 -0.55791223 0.6868129 -2.0445669 4.078545 7.0549726 -2.5005276 0.4701868 2.6245112 2.7337596 -4.091361 1.8340687 5.4290247 -1.2461106 -0.79057366 -1.5131685 7.8731456 -0.6462348 -2.8465524 -0.8972278 0.5013997 4.024831 6.820482 -5.7711506 -0.40884632 2.5176055 0.113255315 0.5744064 0.66390896 0.39041162 -7.1015964 0.70750284 2.2031362 1.3631113 4.9042263 2.773683 4.00269 -1.0662953 -3.850538 0.62849754 -0.9919875 -3.3872914 1.7453815 -1.0293157 7.0864806 -0.6731957 -1.2963955 3.1552873 -0.028856128 4.7933555 1.6157777 -2.0943758 -2.1903796 1.025347 7.031424 6.465178 -2.2016706 -6.49704 -0.9494133 -1.2324747 -5.667679 2.385085 1.0975404 -0.95553577 -0.41779047 0.24001107 3.739874 2.5840645 3.1060297 5.1087627 1.1691195 -0.9077394 0.052991062 2.450716 2.5076785 1.532136 -0.68722975 -2.042265 -0.87411225 2.049948 2.9682503 2.5324407 2.9736152 -0.86144805 -0.6722879 0.32893807 2.770412 1.0314505 3.6512547 -1.1999927 -0.78997004 2.1889715 -0.015164837 2.3548887 -3.1860733 0.39896178 3.397668 -1.5919043 -0.66046417 0.20887515 0.16407846 3.315322 -5.2131042 -1.3794621 -1.6225215 2.150906 -3.420281 3.3734043 0.67811966 2.8504195 -1.5974795 0.8867335 3.2390542 -4.4188547 1.7122169 -0.22036773 -3.371004 -2.2127364 0.7131978 -0.897356 0.47745162 -1.5309484 6.46753 0.8576722 -2.419784 -0.0401344 -1.733251 2.1936722 4.2191024 2.8331146 -0.23503597 4.788599 -0.17759547 -1.5681156 2.0241132 -2.6015966 -0.21549517 2.6816788 2.3397977 -2.6820865 0.6722216 -0.56831175 -0.2706495 1.667184 2.4428833 0.5576236 4.968639 -3.6099637 2.549877 -0.48961425 -2.4724662 1.5823133 6.82783 5.3394656 0.51732117 -3.0590584 -0.40178666 0.37275958 -0.552611 0.14379516 -0.46793598 1.08933 7.6387534 -1.0619148 -2.2353556 0.97440463 4.356537 2.2871137 4.7809167 -0.69898427 6.41902 -6.95798 -1.6791624 -5.8018403 -3.7458186 0.7840436 5.000794 1.5966069	Sodium gluconate is an organic sodium salt having D-gluconate as the counterion. It has a role as a chelator. It contains a D-gluconate.
65727	6.582304 4.6981826 -2.6988008 -1.0075095 -4.2259736 -7.1863184 -9.313291 -2.4698322 4.118429 10.073653 5.1687236 -3.9757652 -3.42942 14.449399 3.0922499 4.29761 13.6664915 -2.368658 -10.624913 8.668464 -7.447406 -9.651177 -11.354439 -0.88912344 -10.327915 2.7482564 -0.380657 16.83041 -0.46668178 -6.355588 2.0933363 2.8475277 -1.329665 6.4632006 14.081835 -3.78664 -1.836366 5.905911 -7.867807 -2.0772324 -7.497882 4.744212 14.0955715 0.73847514 0.54790366 -6.034359 3.6068954 -3.1176715 -1.6949129 7.2046056 6.440315 -8.128806 7.647696 -4.908833 3.8893573 7.4629865 -1.6503139 8.552708 -3.3269281 1.2756801 7.9636207 -6.3476877 -4.839447 13.961388 -4.871646 -4.606265 0.55368185 6.0118446 2.780647 -5.082961 -7.257904 4.548884 -6.3877463 -1.0584866 6.366724 -7.2504506 -4.0388155 11.194594 4.7434273 5.5498643 -5.819338 -1.4404228 0.45681235 9.845637 2.2998197 -9.933048 7.051701 -6.315516 14.81142 -7.6535034 3.998039 -1.24464 -4.0379844 3.2849839 -4.940395 6.4930515 -4.1244664 0.9890153 -3.4010606 -3.2418432 1.871949 -11.985172 -10.139188 1.4482844 10.575948 5.492052 -7.881483 -10.600655 -8.661197 9.706819 -8.465404 3.1308894 7.3831153 -0.8430081 11.9322405 -10.358981 0.67357755 0.976409 8.224193 6.9996324 2.4305482 4.1055884 -4.3727016 -2.2967882 10.488458 -13.946828 13.696864 3.9759433 -6.9574175 10.836373 3.6730847 2.7348845 -12.61155 5.5936236 12.532305 3.224572 7.076287 4.1037097 7.5142336 10.326055 -6.2351446 1.2588557 1.2809964 4.583831 0.89330953 -2.5004122 -7.3172183 8.890735 -7.081346 2.1384163 -3.1675222 -0.8388048 -6.364193 2.1339545 4.5630255 -2.924632 8.389761 4.5621796 8.025359 -5.4679046 -11.010091 1.4008994 -9.222947 -3.2764223 -13.672467 -3.6853971 11.985673 4.1720657 -6.9500656 -3.3364162 -0.080337584 4.947065 2.015524 2.8294363 -3.2335942 -3.0286229 -2.0311265 11.160573 -1.7763101 4.8352814 -3.8949182 6.978439 -8.6360235 -1.3822969 6.242384 -3.577653 -1.6016409 -1.4728553 2.4399204 3.3835223 9.658287 6.721664 5.1960406 -5.7930055 3.1192582 3.5124536 6.2712183 -1.0940765 2.8041532 5.900604 7.7564626 -0.28589165 7.4303184 8.11035 7.502016 7.459074 2.8170156 -1.1026958 0.74242043 6.6374664 1.4483272 -2.7522476 -5.76711 -6.2510667 1.5810868 5.9414654 3.404508 -5.329484 -4.142852 -0.7207232 6.8301034 -9.355681 -2.3093312 -1.0240698 0.909202 -10.275825 -6.5133934 -0.84687823 1.2009621 6.9739857 -0.62346995 -2.9232836 7.2607822 0.07047199 1.107065 4.532349 4.357232 2.3818433 -2.256079 -8.7672205 -6.7196817 -4.834437 -5.502796 2.15284 -5.7188797 -0.97243917 -0.28297895 6.173187 -1.6294725 -8.407363 3.944408 2.3029528 -2.375876 4.1609974 0.7276192 9.368177 7.135667 -7.943699 0.9635293 2.9436698 -9.297509 4.418546 -7.4793453 -2.3879669 -9.477558 -5.8932657 0.87049806 -3.969577 6.9192305 0.64621305 -2.2181625 -3.1365051 -5.1373963 7.0697646 8.84189 -3.3114276 -2.5781643 -4.9563904 -4.7664046 -7.9629354 -11.139465 -5.206159 0.538945 1.8702569 -1.7964973 -10.646357 -13.625143 -1.9656959 10.850005 5.0074215 0.2943763 -4.320207 15.096559 -0.17543332 -4.2172217 -12.513256 1.9848634 -4.5604687 1.5648805 6.0281744	Solanidine is a steroid alkaloid fundamental parent, an alkaloid, an organic heterohexacyclic compound and a 3beta-hydroxy-Delta(5)-steroid. It has a role as a plant metabolite.
909781	-1.772295 5.796765 -4.409134 -3.637962 -2.5642014 -3.6336856 -6.4171834 2.9285839 -0.6003069 1.2761283 4.1115556 -7.1881356 1.5836619 8.97705 2.8540773 -2.9819095 2.7128491 1.2382764 -10.235607 3.2285843 -4.190961 -4.460332 0.073076054 -4.2184777 -3.2783906 -1.9501619 -2.1315079 5.9429526 -2.7336636 -7.1344852 0.3041137 -1.7548856 1.266078 7.1203537 3.4712672 5.7585278 1.6505222 1.306191 -1.528003 0.41767764 -1.2550653 3.2403052 1.5345589 -6.685321 -4.227987 -2.4458742 6.6721544 -0.17567766 -0.95517486 3.0536723 7.556502 -1.3667254 2.703061 4.725302 -2.3670046 -0.2322037 -0.5066191 -3.7438302 -3.5220008 -0.25192654 0.19319078 -3.1899986 -0.6935875 4.981311 -5.33556 -0.19177069 2.0291948 5.461656 -2.0441792 2.25068 -2.0876966 3.078682 -5.686756 -3.5046148 -2.0247939 -0.1749143 -3.9557517 6.64353 6.522061 10.166504 3.0620918 -2.0611217 2.2190979 4.4594693 -2.1588943 -0.6290793 1.4743261 -1.4424632 7.063113 -3.209033 -4.246083 -5.561875 -1.5202507 0.6040036 0.829179 5.3443913 1.1494085 1.8468467 -6.3639836 0.4592179 -4.2693644 -7.0416427 -4.4900765 -1.7849526 4.2915406 -0.6713893 0.959378 -4.289962 -2.2497861 3.2583141 -1.8455979 -4.3283796 -5.7439256 -3.6354647 6.6173925 -2.1021495 3.7824194 0.88093185 2.4543135 7.617666 2.8696008 -2.1539514 -7.3017693 -1.2000362 8.27532 -5.9820065 9.1137085 4.5303645 1.745768 1.8809007 6.0934515 -0.25250402 -9.219888 0.6122868 8.698671 3.320461 -1.4504832 -2.46344 5.0733137 8.327451 -3.4620132 -1.7848563 -5.0897155 3.1325188 6.619817 -6.2499 -4.5921173 2.0003428 -6.202827 0.43638587 4.67934 -2.8619409 -15.273994 3.0326512 0.7890729 -4.0813723 5.059226 1.6047182 1.2519944 -9.305963 0.9219569 -0.96757084 -5.7092605 -1.6800499 2.0708282 -4.4880886 9.351671 3.5096602 -3.1856425 -4.1637354 -0.8231657 -0.88948363 5.4340925 -1.0701135 1.4858477 -5.03026 3.184562 2.9402347 -3.1692069 0.7964573 5.2849293 -2.4960897 -3.5124772 -0.8111724 5.197655 -1.2016118 -7.7583838 7.879422 -0.9085058 1.0528849 9.730016 0.8787111 -2.0037582 -5.04581 -2.6105027 -4.1349263 3.7665014 -1.3506818 -0.4394467 -1.0036706 1.2618144 -5.6438046 1.2878044 6.3121214 -2.9048197 3.6969955 4.47178 -4.097292 7.8703003 3.9429762 0.8479652 7.3843355 2.2316554 3.56737 7.404608 2.3522081 -1.7521192 4.810379 -0.6402554 -0.72944444 3.1562643 -12.199665 -7.5331573 -3.387862 -9.440904 -0.93431973 5.6637135 -2.5342188 2.056692 -2.9050448 1.1336612 9.655337 0.7411241 -4.838307 0.86642355 0.23113851 1.1464152 1.1042417 4.0555673 -2.4273255 -0.0123327 -3.649997 -4.4523544 1.3776621 -1.0618277 -4.3071084 4.074837 2.9031382 -4.3651204 -0.42017913 5.1539235 3.1983497 2.981031 -1.9556893 -4.6169796 2.108563 3.7462523 -3.3292503 2.9978344 -5.8902173 -2.1568584 -2.3145642 -8.222474 5.335927 -5.8814588 -0.11705481 -0.5715797 0.8147608 1.5485389 2.920629 3.8555477 -1.7866043 0.7615134 10.229994 9.995816 -4.8661523 5.461237 5.567636 -1.7175064 -4.027611 -5.9359326 -5.3385253 -1.9591727 7.384489 4.3433146 -2.4949543 -0.41479012 0.0016289279 4.1792474 -2.0643792 3.812272 0.92819506 7.931577 -3.8141022 -1.4591291 -6.8687654 1.219963 0.52779716 0.2514677 4.6247025	(R)-imazaquin is a 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid that has R-configuration. It is the more active enantiomer of imazaquin. It has a role as a herbicide. It is a conjugate acid of a (R)-imazaquin(1-). It is an enantiomer of a (S)-imazaquin.
126456463	3.1387265 5.9967613 1.3440862 -6.3617744 -1.2566694 -4.8976774 -4.3801713 4.152677 -5.857245 4.5220256 6.3201866 -5.62448 2.3403716 -0.004836738 -0.3375028 -4.046918 1.3086414 4.431657 -9.2240095 0.9481243 -4.1057057 -3.621113 -0.7518453 -10.014796 -3.5542004 6.2774987 2.443654 9.26158 -4.683881 -5.663785 -0.22267644 -5.4371448 -1.4223684 5.600504 8.595088 5.5831413 -1.8924131 9.081415 -2.3680344 6.1800165 -0.7807969 -7.3540893 0.11556269 -1.1929007 -8.22757 1.9730603 -1.63939 1.719085 -2.065111 3.7325003 6.7196436 3.3404887 5.8700027 5.4628325 2.663876 -5.1122065 0.77962863 -0.6922456 0.905681 -3.7159944 -0.35145324 -8.260468 -0.23021191 9.462199 4.090988 0.5667604 1.1694303 -1.1511545 3.8522644 -5.1457767 2.6008322 0.22362246 -4.83213 2.3185258 -2.7194188 1.6105045 -2.648672 5.055549 2.1121304 1.4752513 -4.7935996 -1.5625381 1.5560092 6.622274 1.2812953 -1.1047964 -0.10382046 1.7073383 8.454563 -5.3727055 1.6310992 4.165136 5.1781573 -1.5251672 -0.47249782 0.3597444 0.23798528 0.40492222 2.4439776 3.851632 4.7567873 1.6431701 -4.4281144 -2.190272 -6.460755 4.5125813 -0.6424978 0.9499128 3.4917786 6.3085423 -5.074162 2.1706069 -9.214472 -2.6232185 0.17111625 0.11699365 -3.554492 3.8931332 5.071017 8.392975 11.114467 1.4275343 -1.6202333 0.5196727 4.5416245 -13.448479 6.5205445 9.995325 -1.818537 5.267179 9.248156 -5.9981174 -3.3813787 1.6298018 5.7776923 -3.4828782 3.1678975 0.851575 11.536342 0.534807 -3.4896274 1.1969465 1.5180417 5.274535 7.8376427 -13.015573 -3.4803407 7.639478 -6.3447204 0.21439803 0.0489373 -1.3507997 -8.2691145 2.3554916 -2.8952582 1.1435871 2.6847947 8.042856 11.490451 -1.673976 -9.016275 4.7999787 -2.125021 -6.2040815 6.442601 -0.075588845 3.29345 7.1584573 -3.6784308 5.7777853 1.3858622 7.9594893 -1.1938075 1.4446335 -2.2550483 0.44289958 10.598629 3.9044654 -7.041429 -8.996297 1.5650486 1.630225 -5.5004816 1.1279783 6.1212378 3.06551 -3.4102755 -0.35534415 4.052573 7.380508 2.865395 10.979969 -1.2853739 -1.7676053 0.21491602 3.142474 3.5945966 4.496714 4.41611 0.76427054 -3.159634 0.68691033 2.5406222 1.8455573 1.8956413 -4.9751024 0.82477367 -1.6737726 2.5585713 -0.48607242 -2.8165722 0.5856565 4.815123 -7.750225 2.2617738 -2.6186645 -3.6207988 -4.222098 5.936173 -2.7862723 -2.2294478 5.5537844 -3.993479 4.4044204 -14.566545 2.4017735 -4.641626 0.4383614 -5.228383 5.3190613 1.3378478 1.5128977 -2.4629169 -3.957611 2.8184056 -1.3185527 8.557991 -2.289217 -4.753343 -2.5722651 -1.5940412 -2.1002035 2.1836915 -2.939719 2.8705285 3.277701 -0.4855455 -0.72510225 -4.3839927 7.291203 6.8056984 0.3316192 -1.1483587 3.0769823 2.3029683 -3.6993809 7.693531 -3.812624 -6.0232162 -4.2518635 3.5695505 -4.4063344 -2.0885983 -3.6439695 3.1440518 2.4758365 3.405359 -4.1825643 6.7550178 -2.7794416 -3.8524718 -2.5784023 1.523891 2.9410014 0.27546698 9.497109 -0.5746227 -0.66644084 4.743629 -4.205113 -5.6961074 2.4527214 -2.590662 -0.47277108 7.6907806 4.5341268 0.34059298 -2.1431231 6.104619 5.568519 6.83865 2.6833706 4.9055076 -1.740537 1.8635696 -4.3276124 3.1174994 0.7852391 2.667002 2.708193	(9Z,12Z)-11-hydroxyoctadecadienoate is a HODE(1-) that is the conjugate base of (9Z,12Z)-11-hydroxyoctadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a linoleate. It is a conjugate base of a (9Z,12Z)-11-hydroxyoctadecadienoic acid.
161274	6.997595 4.4853935 -0.5590765 -1.4049416 -2.5550287 -6.0415635 -4.0946274 -0.2463747 3.4648278 7.9336348 5.6205797 -5.223862 -2.9408536 9.1135025 1.8429782 2.629836 11.191382 -3.0074081 -9.588603 6.0863414 -5.319803 -8.522893 -7.283382 -0.38029236 -8.935697 2.8387735 1.7027922 13.046438 0.31946322 -5.3776917 1.5088172 3.1761158 -0.78828925 6.098437 11.486829 -1.5163214 -1.7469175 4.6203084 -4.1282206 -0.46096987 -7.7186766 1.8797482 10.289697 0.3656091 -0.9288296 -1.3618407 2.7970502 -0.84861684 -1.9436623 6.255767 4.3114944 -5.1410193 5.7719765 -2.840742 3.279199 6.45061 -0.779584 7.7984776 -1.8678788 -0.08340533 6.9551115 -6.277307 -2.480478 10.450063 -4.4432216 -3.9702144 1.2970103 5.016363 1.5971231 -5.5682864 -5.5049224 2.8890982 -5.44862 1.041224 4.887767 -5.9640374 -3.609809 8.524255 3.2428339 2.8703375 -3.5301306 -2.6318877 -1.759269 7.487712 1.9436675 -7.1150107 6.055371 -4.339151 10.145977 -4.203082 5.400801 -1.8719662 -3.7472517 2.4939325 -2.4257643 3.9191196 -0.46688756 0.7475802 -3.4152653 -3.3795986 1.9627833 -7.7119656 -8.419225 1.0404226 8.405158 4.847529 -7.979008 -6.2419186 -5.6977987 7.776898 -8.641879 3.5787444 8.821274 -0.48080802 8.477403 -7.540573 -0.6642564 0.33354244 6.194073 6.4520183 3.4146492 2.9268067 -5.2214165 -2.9069006 6.8906746 -10.153624 8.875233 3.281606 -6.3769155 7.194095 1.0631274 3.0865784 -9.656258 3.6525846 8.717813 2.2810466 6.6067023 2.4515948 6.756944 7.817979 -6.0437665 1.4009435 2.1388779 3.502515 1.9316027 -1.6046546 -7.249442 7.1163325 -5.0864606 1.0704614 -1.3665178 0.20397161 -5.201131 1.454899 4.4138837 -1.4462068 7.765994 4.446771 7.432341 -3.7955773 -8.632831 0.6408107 -7.5605173 -2.1330738 -11.745533 -1.9353065 11.013393 2.8026521 -5.773906 -3.6421056 -0.3122147 3.9317129 1.9876387 1.2688447 -2.8447077 -1.862724 0.5457378 8.823495 -1.3853304 4.3414392 -4.467837 4.997334 -7.1497583 0.6943548 4.4340997 -0.8568284 0.35576427 -4.001782 2.264429 2.1559448 7.7309074 6.1358094 4.407926 -5.9746447 2.7536747 4.5994954 5.424966 0.00214535 2.337378 4.6154 5.394108 2.5482588 5.6351404 6.1329865 5.8622127 4.9797187 2.2387474 -0.4301828 1.152832 6.391574 1.3988386 -1.2922618 -6.8405657 -5.076969 0.89833224 3.8352823 1.7770615 -3.9189606 -1.3007778 -0.9080329 4.485099 -6.889665 -2.5532198 1.0193135 2.2162747 -8.47897 -5.647308 0.47696304 0.8944644 5.5128107 0.21837133 -1.9924445 4.5432863 2.191606 -0.10804224 3.6795452 4.7386093 1.255454 -1.8065064 -8.150609 -6.5896115 -2.1500895 -4.284012 2.7747667 -3.95883 -0.16445222 -1.3628902 4.7731385 -1.8643816 -5.777265 2.5471725 1.0199101 -3.5153823 3.3075252 1.5562806 8.62897 4.4295564 -5.7756734 -0.44707412 2.8502953 -7.061543 1.9045029 -3.499796 -0.06232053 -4.527156 -4.8282776 1.9763446 -2.8635204 5.893322 -0.076849 -1.7613028 -0.9328847 -3.5858626 3.994086 8.758396 1.2027577 -1.8850548 -4.0515375 -2.1765385 -5.581737 -5.8936257 -4.6405263 2.2610862 -0.031816795 -0.8105213 -8.865219 -11.734941 -2.8678172 9.527954 3.776031 0.6481395 -3.9823518 12.908677 1.3851147 -3.375364 -11.2498045 1.5984361 -3.0149536 2.7650027 4.9726677	5alpha-androstane-3beta,7alpha,17beta-triol is a 3beta sterol that is 5alpha-androstane which is substituted by beta-hydroxy groups at positions 3 and 17 and by an alpha-hydroxy group at position 7. It has a role as a mammalian metabolite. It is a triol, a 7alpha-hydroxy steroid, a 3beta-sterol and a 17beta-hydroxy steroid. It derives from a 5alpha-androstane.
117325	2.1049633 1.2858847 0.6480008 -4.500931 1.4774055 -1.3935531 -1.7326908 2.9946399 -4.5337224 2.2092352 3.4294763 -6.9236584 1.2179589 -0.5150907 -1.3680115 -2.8888931 -1.5248406 1.3454919 -4.584892 -0.7309871 -4.1989493 -2.1370199 0.3360905 -7.0183697 -1.531671 3.2096152 0.04364543 5.263139 -3.6990075 -3.752633 0.79873514 -2.6672873 -1.7331859 3.7396948 4.212359 3.4392776 -2.9580312 6.209729 -1.7554466 4.113851 -0.5861359 -5.321419 -0.31482145 -1.9895202 -5.759185 -0.12682639 -1.0793768 1.801317 1.0764304 4.099249 3.1264489 1.5701909 2.470835 3.3835526 1.7797059 -3.8722928 2.0831852 -1.5286247 0.2915671 -1.9098725 -1.7013882 -7.085669 2.1237037 8.434103 3.7346954 1.2650607 -0.18815222 -1.4599736 1.3952988 -0.8851612 -0.8327745 -1.6693448 -3.8111155 2.620688 -1.1619363 0.51351565 -0.1817015 4.198253 0.8018289 0.69866824 -3.7015064 0.61225164 0.41219234 4.8108587 1.0934104 -0.9419408 2.8509426 0.7061987 7.9686766 -2.9661896 1.5093262 3.6848462 2.3708777 -1.4567021 0.78093296 1.1925948 0.13637091 0.7577799 3.290386 4.199172 2.2782483 3.0435047 -2.3992624 0.041897178 -4.7456603 3.767154 0.5487308 1.4307287 0.42482558 5.620386 -3.119204 1.8488857 -5.0557404 -1.3221449 0.0055371188 -0.45052618 -0.3339792 2.970162 3.9139972 5.264685 6.371795 2.6751194 -3.2608836 0.12890948 1.0424023 -7.384246 4.2102304 6.072012 0.69827735 2.6698446 7.5068517 -3.765519 -3.6183712 2.8408422 2.9390192 -1.1915259 1.9284039 2.3958144 7.823935 -0.62954783 -4.3488684 0.83593845 -0.7040858 2.401051 4.950575 -8.388191 -2.6306796 4.795828 -3.909717 1.540208 0.059653074 -0.441198 -4.9090505 3.091436 -1.9612235 0.11233943 2.654473 5.5709467 7.2603197 -0.16320914 -4.858841 1.2226015 -3.267833 -4.915176 3.516492 0.58091694 3.0154657 5.0805473 -2.9509819 3.3936899 2.4234333 6.747238 -1.9195501 1.6490798 -2.1939774 -1.1017492 7.21556 3.7919643 -7.4055448 -8.895103 1.1129974 1.3569216 -2.0200818 1.3059548 4.8326497 2.671311 -1.1707566 1.0502781 2.873671 5.490843 0.41051108 7.7087297 -2.4159462 -0.8880751 0.33540422 0.022821724 0.19721144 3.4681833 2.8070598 1.4462432 -2.5197341 -0.25707498 1.7840407 2.7272422 0.16588096 -3.5981832 0.5587958 -0.22884525 0.42831022 0.9761673 -2.8237178 -1.1670845 2.2064636 -4.7843304 -0.44571054 -0.06941086 -3.0760963 -0.98170936 4.0290775 -2.0983984 -2.5493817 2.6645281 -3.1238291 2.5572305 -10.328539 1.3852524 -3.3384223 -0.047026172 -3.6086857 3.7218378 0.49098802 0.6874971 -2.6827502 -3.3211873 1.9594493 0.34464422 5.908911 -0.15614583 -1.8029448 0.34188092 -1.4884968 -0.47603452 3.0763414 -0.8976939 1.9681499 2.1010153 1.4602253 -1.6482165 -2.8885758 2.9708934 2.8183155 -0.5844346 -0.23452225 1.4722308 0.81468433 -1.9753027 2.9727497 -2.5781288 -3.5887392 -1.7148978 1.3290212 -1.8947539 -1.7998991 -2.299974 4.225029 1.5106959 0.8530579 -3.490571 4.602013 -0.86095536 -1.666089 -4.126778 0.5727148 0.9204565 1.0888368 3.8920214 -1.2139697 -0.4709009 4.5305 -2.3169992 -3.7404275 -0.30144444 -1.7291696 0.10325137 5.19619 2.4096897 0.39719534 -1.3013355 3.234857 3.1418266 4.999591 2.6720343 3.963802 -1.6828134 0.83572346 -6.138032 2.1926658 0.35013276 1.1434993 3.0916317	4-methyltridecane is a branched alkane consisting of tridecane bearing a single methyl substituent at position 4. It has a role as a plant metabolite.
12377	1.5267799 1.7928866 1.9250634 -0.6666911 2.782772 -1.5129725 -1.1332422 0.11913683 -3.5302618 2.7625623 2.7527506 -2.842901 1.6945353 0.4488009 0.6608203 -1.9575597 0.0905047 -0.8283821 -2.762122 1.4589355 -2.5623815 -0.97363925 -1.088623 -5.1963215 -0.1271435 2.8658023 0.7704954 4.066536 -2.6143897 -2.6787283 -1.3029821 -1.936459 -1.1211398 3.921293 2.2258847 1.4551078 -2.8140235 3.967666 0.45932204 2.855894 0.11232181 -2.9702027 1.685329 1.3559964 -3.0554538 -1.0306729 0.8076458 -0.1558738 0.4728257 2.1912973 1.9968574 0.6723287 2.3045332 2.7905498 1.6493005 -1.8383186 2.0978749 -0.4473505 0.0058538914 -1.6084834 -1.9417332 -4.4426165 1.0610158 6.0068326 0.6282244 0.25339276 -0.6302123 -0.47191477 -1.444722 0.48738036 0.08184719 -0.67276883 -1.7775657 -0.021551527 -0.42112026 0.2906676 -0.97047144 1.3420146 -1.096207 -0.91737044 -1.9266895 1.243386 -0.05833055 3.317812 0.9790161 -1.0172086 -1.1899209 -0.003298945 2.435204 -1.1815258 0.27203107 2.824318 0.69434196 1.2219429 -0.323955 -0.93333185 0.15406293 -0.34092104 2.4458706 2.0271347 0.036066517 2.8487923 0.459571 1.7380701 -2.2409368 1.2061458 1.0270741 0.84207267 -0.5002165 3.8049552 -1.9166662 -0.58557177 -3.5633945 -0.5941118 -2.184054 -0.37969035 -0.22937717 0.8070377 2.3210719 2.6227639 2.0672781 1.3850839 -0.50439584 -0.35607556 1.2951713 -3.4490602 4.1749506 0.9335358 0.082469285 2.0302756 3.8567612 -1.2793155 -1.3062994 3.9030993 1.1641114 0.2886185 -0.17775229 2.0906103 3.3032176 2.643021 -1.0413828 0.74036777 -0.0022974908 2.4446921 4.1903744 -2.2569506 -1.2621202 3.1858048 -1.9018539 1.4808301 -0.27836737 0.73487747 -1.5628896 1.2417926 -1.943674 -0.4193287 -0.86747193 2.5096252 3.7108152 -2.3986301 -4.0160456 0.9166895 -1.5548818 -3.0308294 2.0175748 -0.38257354 1.4759345 3.5188477 -2.5097318 1.4739993 0.1238814 2.869821 -0.59649104 1.1641619 -0.022274181 -0.54672676 4.6512256 1.8536901 -2.6449308 -3.4826014 0.9902229 0.67993546 -0.58418 -0.2032477 2.8161566 2.0614245 -1.9878229 -1.6294308 1.5971345 1.928847 0.7537658 2.9467964 -0.5805988 -0.8235388 -1.1328037 0.2385623 -0.6970233 1.3608958 2.3622973 -0.40467203 -1.2231913 -2.3508868 0.28558767 2.019995 -1.6585367 0.29523525 -0.02007594 -0.5880619 0.31209415 -0.1783579 -2.563996 -0.17946908 1.8080515 -1.9410472 1.7414885 1.572387 -2.343593 -1.5563879 0.8975885 -0.12945302 -1.164039 2.644174 -1.2933378 2.0701556 -5.93249 0.7871792 -1.6416018 -0.5957058 -1.6493746 0.6885149 1.1174899 1.1346539 -1.1338708 -2.6490746 0.7817519 1.4354336 3.9091263 -0.08596951 -0.5017412 0.29359567 1.2335827 1.0572461 2.6746159 -0.9088634 0.13359022 -0.24783099 3.0418057 -2.535788 -2.5241632 0.46291432 2.4419923 -0.13917924 -0.4015851 -0.41023055 0.60361093 -1.0718865 3.0130913 -2.1757452 -1.935246 -1.5403177 2.2165875 -1.497297 -3.5916774 -2.878903 2.958603 1.0443155 3.2945347 -0.77373374 4.537006 0.40577373 -0.5252024 -2.4066405 3.0878048 2.8487883 1.4731437 0.72355425 -0.49946815 -0.81008327 2.027235 -2.2247646 -0.88356316 -0.84863985 -0.8193623 1.4368987 3.1617787 2.390905 1.3169477 -0.79985493 2.4296813 1.0150023 4.3020215 1.9177778 2.2497728 -1.1436756 1.6642573 -3.2606945 0.18294561 0.21057443 0.19678424 0.259893	Dipropyl disulfide is an organic disulfide where the alkyl groups specified are propyl. It is a component of the essential oils obtained from Allium. It has a role as a plant metabolite.
836	-1.5660477 1.9715744 -1.4325069 -3.128664 0.57307506 -5.3941026 -1.5031972 2.216723 -1.8569906 0.7148901 4.075619 -5.815051 1.2768317 3.7057612 2.1057162 -0.24872188 1.0863671 0.2662719 -7.408416 3.3869174 -3.7772202 -4.1538515 -0.49970007 -4.4989157 0.9401362 0.46640474 0.14153022 3.4291515 -2.4576414 -2.3644886 -0.31834808 -1.3757648 2.697555 2.4844887 0.40626484 2.5892296 0.018742625 1.8952665 1.008776 1.6325032 -2.154076 0.47303778 -0.011402056 -2.9762144 -2.0242243 -0.5812135 3.1329386 -0.68269145 -0.621181 4.7423306 3.2133422 1.2708116 0.3045687 2.4031045 -0.0514739 0.93574923 -2.648528 -1.3130755 -1.0977968 -1.3296276 -2.401067 -2.4965277 1.2611933 2.6710148 -2.1128283 1.0141922 1.3455247 1.0594305 -1.1477907 2.9546533 2.0676322 1.2574922 -1.6467913 0.4314512 -2.1930609 -2.1319423 -2.601592 3.625287 2.748881 4.4456205 -0.9527942 -2.5376754 -0.048867375 0.5769514 1.3825889 -1.6677794 0.11592546 0.39133954 4.6157346 -1.1873082 -0.5387494 -2.7203836 -0.868324 1.1024748 0.57871497 1.2893523 0.78409374 -0.048692398 -4.65836 0.20026153 1.868547 -1.786685 -4.1191387 -2.2722821 2.1459339 -0.41631323 -0.5898136 -1.0217749 0.4826617 -0.84739757 -2.1846917 -2.5486877 -2.7271557 -0.3028019 2.8099241 -2.2763996 2.6826239 0.28753668 1.6122247 3.923165 0.9510788 0.30073786 -4.776919 -0.9728665 3.6593013 -3.1308753 3.0511897 4.9438014 -1.5815412 -0.386425 3.5167935 1.2431327 -4.459337 0.2874124 5.5084815 2.301533 -1.9342042 -1.7667764 5.2723055 1.517795 -1.688632 -0.1932584 0.20370716 3.1905599 7.226763 -5.980513 -1.8084897 1.5918487 -3.917705 1.6573855 4.816373 -2.2466493 -7.363028 1.5576456 -1.8280935 2.5043821 4.8552275 2.1335394 0.36634827 -3.1443717 -2.4816813 0.20375308 -0.75821745 -3.1533797 3.3989382 -3.3979988 8.336292 2.3233757 -1.0950828 -2.127147 -0.9261758 1.7000906 3.6372206 -0.88505554 0.4668533 -1.2978716 5.9604955 1.2139106 -4.576888 -1.7820883 4.0979757 -2.4093814 -6.206543 -1.206913 4.057713 0.796983 -3.2348225 0.61899525 0.6065466 1.7286502 4.712955 1.4718392 1.550742 -2.1797597 -3.8733654 1.0451423 1.7071433 0.13934872 -0.014772035 -2.289184 -1.6324478 -4.6457677 1.2383022 1.2066714 -0.45021707 -0.7869883 0.857943 -0.7664076 3.8126073 1.8505169 0.0035452545 3.2800572 0.08787226 0.036112994 2.4407644 0.6214727 -3.228153 1.7237673 1.7824868 -1.9588614 0.13371119 -2.680343 -3.5901017 1.1241456 -6.01916 -0.20567784 1.1020956 -0.4791015 -1.8309239 -0.69996893 1.7264678 5.600589 -0.6598191 -2.0276804 -1.4157205 0.73742044 -0.15758403 0.30969095 0.0003773719 -1.4554766 0.63849825 -2.0293944 -1.4017373 0.24991226 1.1211513 -2.5474167 0.004886767 -1.0054435 -2.0700963 1.461037 2.1365278 4.1806874 -0.20532611 1.6670331 -2.8084943 0.13147667 2.5801995 -4.610219 0.8365826 -1.6186563 -0.17746852 -3.8206458 -2.2705812 1.2597878 -2.5128846 0.0050308406 2.1597164 0.90617603 2.0066998 1.2068557 0.20942995 -0.6199559 0.46604136 5.506506 5.4512086 -1.7948685 1.469233 2.3717349 0.089848004 -0.7727765 -5.0458612 -3.94956 -1.9475632 3.1291094 4.883987 -3.314058 2.3044577 0.50039554 4.1574383 0.28937507 3.4646685 -0.7573176 3.638306 -1.6804229 -0.15799914 -3.2885137 1.8692378 -0.9938068 2.2212248 2.1696548	Dopa is a hydroxyphenylalanine carrying hydroxy substituents at positions 3 and 4 of the benzene ring. It has a role as a human metabolite. It is a hydroxyphenylalanine, a tyrosine derivative and a non-proteinogenic alpha-amino acid.
57345621	-4.0479355 4.5068965 -1.8174398 -2.749964 1.592014 -8.860861 -7.683235 0.74435794 -4.091113 1.4585028 8.153821 -7.925587 1.1671077 12.690698 7.4683433 -0.8907214 3.9171538 1.0948266 -11.324198 6.7557592 -2.839779 -2.862705 2.3557851 -6.7499185 1.3295215 -1.6572459 -2.4692807 9.083906 -2.225968 -2.820384 -0.12968096 -0.79397124 4.0984435 3.5511665 -0.40910342 5.3976274 1.1859385 1.3585498 1.0581439 -2.170781 -1.4478456 4.176521 0.6031997 -7.0769277 1.400646 -5.778747 9.745119 -6.3234196 1.893742 5.113445 7.6200757 -0.95895827 3.5881026 3.7879019 -3.2897844 1.4618976 -5.7129364 -5.806041 -6.238093 -1.5241047 -3.762669 -1.377984 -2.924502 2.9712162 0.24719915 -0.47956768 -0.9755287 0.211451 -2.6525722 6.1103 2.1933486 1.1125966 -0.5104053 2.075927 -2.210528 -3.152683 -7.303833 11.224953 7.814809 9.169347 1.6693121 -4.732366 0.39535522 -0.8989398 -1.0568475 -1.7879391 -0.4017604 -6.0266376 11.409536 -2.6378343 -2.5338433 -9.002666 0.31793588 0.06715134 3.578088 2.2752292 0.42790246 0.47448647 -5.9284873 -0.08099274 -2.019513 -7.5453935 -6.831396 -3.8531477 5.0546594 3.0186903 -0.6895903 -7.5665946 2.79939 0.23874807 -3.994325 -4.906348 -5.2809467 -2.394439 8.280383 -4.564144 3.805418 -0.31304052 1.1708226 5.6503525 3.2196102 0.12709083 -4.6984615 -0.65523 10.599486 -7.8184376 4.6328807 5.8513427 -3.6381946 0.70219016 4.554629 1.7719041 -9.242012 0.7709885 8.661617 5.8586497 -3.3110032 -5.014896 1.5847979 6.5547376 -3.865085 -0.72441447 -2.820798 4.201924 11.87232 -8.120541 -1.86384 -0.59964883 -6.980166 3.03941 12.015581 -6.2991157 -16.357227 4.2358713 -3.7723382 3.197809 4.7582827 -0.30775535 0.69311017 -10.189619 -3.2546391 -0.2834588 -2.930445 -2.5555089 9.832519 -3.4769874 12.37053 6.112686 -2.906379 -4.852283 0.7738406 0.1841827 7.0250373 -1.8503407 4.2907405 -4.0126886 4.8906064 0.4697611 -6.836401 1.0599694 7.953982 -0.5340372 -7.7880106 -3.747405 4.9944453 -1.5936217 -8.989659 4.0327697 -1.7710211 1.6556484 5.165731 -3.3722851 0.8325087 -2.165367 -7.668655 -2.2754347 4.3866105 -2.7400436 -0.805505 -1.3094754 3.5094151 -10.186382 2.7880485 2.5727484 1.3456826 0.31768885 -1.2642658 -1.5203307 7.335393 3.195467 -2.380599 8.969857 0.6558781 0.3749479 5.4013925 1.3016611 -2.05603 5.563976 0.042367727 -4.4938297 3.9693425 -10.70039 -6.390914 -2.6378574 -8.275105 -0.3432296 9.27442 -3.1316037 1.6425983 -4.8677745 3.8509629 11.6711645 2.357019 -3.116273 -3.7160914 0.074211575 -4.427256 -0.13108164 0.7578896 -2.5999477 -0.904485 -5.763376 -4.4048467 -0.3174066 0.2757365 -3.5464606 4.3867364 -1.6276757 -3.7799687 2.6270022 -1.0313613 6.8793917 6.1694074 -1.152744 -3.6315122 -1.2806311 3.0188036 -5.5661163 0.852989 -7.0573606 -2.4540033 -4.9381285 -7.9006963 5.125097 -7.573294 -1.3978443 -2.8159175 1.5483794 -0.165009 6.1996865 3.564018 -3.0713134 1.126652 11.014661 12.113401 -4.0619097 5.6515894 6.4953403 2.7242587 -1.2440751 -10.259942 -9.47055 -7.9801116 9.423214 5.7584505 -4.5949626 6.999587 -0.6716676 6.6864676 -0.058022916 0.7415072 2.319114 8.333098 -3.3085203 2.9745998 -4.529739 1.4237163 -0.9702748 1.5412979 6.869688	4''-deoxyterphenyllin is a para-terphenyl that is the 4''-deoxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols. It derives from a terphenyllin.
24755350	3.3181624 8.770081 -5.590429 -1.9780549 -6.892473 -5.8111925 -6.1246595 0.38974395 -0.33295605 7.956112 10.798502 -9.928698 1.0109346 17.670486 4.5084767 -1.100304 15.267149 -2.1837373 -14.8685465 3.6518147 -4.6720986 -10.275302 -7.6773014 -2.747867 -8.253028 -1.0375324 2.202335 19.760374 -2.3638053 -3.923882 1.8805561 -2.9361055 0.8338651 6.3422413 13.082166 3.4976757 1.4108778 3.8732593 -3.4825823 -0.13590622 -2.5253391 -0.97137535 6.0771933 -8.819394 -0.8669827 -3.7778459 5.701706 -5.3074265 1.1812885 5.962816 7.799973 -4.671425 6.0728836 4.5200906 1.2408631 8.55499 -6.6201153 2.2117846 -3.1595192 -2.1495657 2.9135003 -6.346146 -3.4436786 13.110243 -3.3779764 -0.28490257 6.0530148 7.0222697 2.9180696 -3.2451394 0.89638084 0.81767046 -7.0244226 -2.1889858 2.9173877 -4.1075616 -6.5120816 15.59558 10.304764 9.951036 -3.8723557 -3.739393 -0.8525654 7.108286 2.1707654 -6.056618 0.8708508 -6.8892922 15.27129 -6.5196424 -0.6215401 -0.5682005 -2.0835445 0.95888484 -3.6871145 6.0695233 0.7898282 3.1359916 -4.9492545 -1.2577412 5.721226 -13.91792 -11.673734 -1.1857549 4.063994 4.171985 -3.5715156 -5.745327 0.2342429 1.9627703 -7.154608 1.6809705 -3.012492 -3.3165529 7.3705115 -6.326789 -1.4447303 -2.2109778 5.924433 12.159483 3.5187783 4.563771 -4.0382996 -2.1126804 8.263769 -13.829087 11.635855 3.99505 -5.1377506 6.6878324 4.0212502 0.12290758 -14.912156 2.0440347 12.251662 4.006174 2.157781 1.4365761 12.547976 11.035371 -6.1085176 -3.1908007 -2.4163485 8.812778 4.0691047 -10.278265 -5.8120894 5.1687884 -9.116254 -2.536511 -1.5771503 -2.130703 -19.074001 5.937279 3.469444 -2.4372752 6.6027 6.216532 4.9716964 -7.067105 -6.839889 6.690586 -3.3927178 -7.6251645 -2.4535074 -0.61415917 10.954144 5.9859896 -4.6811495 -6.6346064 -3.3310022 8.921144 3.4255934 -1.7407333 -4.488928 -4.1766424 1.7401536 7.1870847 -2.701763 1.8793796 -0.32338926 0.38415062 -9.9258175 -3.4848664 6.598328 -4.9823728 -8.349602 3.326835 2.9687707 2.759588 8.133903 6.5994706 3.9469905 -3.7503605 -0.7966688 1.4577154 8.487704 -4.039034 2.8672678 4.3378153 3.0145416 -3.4849422 5.3328595 8.973 1.8002974 1.7943336 4.022798 -3.4245648 6.768866 4.220818 0.2948766 1.9414747 -2.5021715 -8.995231 2.3221307 -0.9792458 3.954148 -2.2312818 1.3849016 1.1902115 3.4275289 -4.2563424 -6.027022 2.0739033 -5.6020036 -4.0788627 0.91265684 -2.4820955 -0.44460338 2.5815144 3.0087154 1.8131003 4.9316516 -3.5800433 2.7125854 0.76399827 0.97033274 -2.5935373 -2.1357195 -9.834609 -4.339573 -3.663319 -4.8678684 -0.54617375 -0.30402422 -0.20233236 -1.2427057 4.5455656 -2.80224 -1.0298624 3.3099518 5.5945964 0.59819937 4.131208 -0.38758093 1.4971005 6.1059265 -6.8456287 2.5343807 -0.99186486 -5.583399 -4.7607336 -6.437387 -1.8938978 -10.219496 1.2975271 4.3192096 1.6092227 5.2730327 2.2738829 0.57980525 -4.4415627 -2.487011 12.18271 5.6622534 -2.053032 4.10818 8.456244 -0.016071336 -5.4915667 -20.730896 -2.1221452 -8.237301 5.7330055 5.2074385 -9.326162 -8.543266 -0.40668598 11.602856 4.384326 2.9370496 -0.64458424 13.954737 1.9076965 -3.963776 -11.500373 2.42081 -3.359283 1.5064532 5.6897593	Eucalyptal C is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of benzaldehydes, a cyclic ether, an organic heterotetracyclic compound, a member of resorcinols and a tertiary alcohol.
443118	-0.615223 3.9217384 -0.18511586 -9.659339 -2.469018 -8.746052 -1.5153055 2.5362437 -5.799928 1.8267074 6.117251 -9.643044 0.57605547 -0.46937868 -1.8874658 -4.955653 -0.90215224 -3.0727282 -8.909257 2.529102 -8.86041 -5.5828977 -2.6957128 -6.7696066 -5.049315 -0.507942 5.8916116 7.671363 -4.433346 -7.3721175 2.2453904 -5.964957 -3.5029182 6.7233453 6.826904 6.3534775 -0.85447943 3.6374643 -2.237431 8.482499 0.31315428 -2.9700449 -2.5623112 -2.107115 -11.012768 -1.3040359 1.1611354 2.6390958 -0.64314264 8.440254 7.6777773 2.5353665 2.5033286 5.189196 5.0319657 -1.5754653 5.262205 1.3081869 -1.6814971 -3.9773927 -0.6712953 -7.030385 8.297419 7.9323845 -5.2628613 5.6372547 7.4025617 3.8140533 1.2676891 -1.8495973 -0.10555874 6.171515 -10.318213 -0.12637801 -4.882054 -0.17643371 -6.367375 1.1468558 2.9449742 7.83709 -9.627012 -1.3782582 -3.3807216 8.2321 5.762093 -5.528589 0.713665 2.4663794 9.926373 -1.1080223 -1.8062276 1.6255974 -0.59559226 3.427435 -1.1690394 4.1382422 0.83656085 1.6377122 -3.4243279 3.7751696 3.4200814 1.6852756 -4.179737 -3.727588 -1.0859785 -2.3600051 -5.332754 1.2572398 -1.3434819 7.207314 -8.490457 -5.745329 -9.014725 1.1419839 0.28227374 -1.765701 0.85064876 7.767432 2.992665 7.886101 4.8809023 1.660084 -2.89897 0.5444187 3.673018 -10.987187 12.34789 12.447104 -1.0791025 2.6835504 13.586842 -0.583163 -8.996729 8.473653 4.4585385 -4.3233356 -2.250394 -0.23359323 14.030544 0.71009934 -3.3523345 -3.9014585 -0.7055428 6.94465 8.428134 -13.853838 -1.7845479 5.238653 -7.194063 -2.347314 -0.7780072 -2.0214531 -8.155604 6.4129953 0.42138883 -3.926023 3.6274548 4.5770364 8.845747 -3.8645809 -9.825578 2.339622 -3.9575582 -8.641094 3.2872026 -4.5678368 9.173469 5.0154614 -5.8088374 -0.09625199 -2.5422328 10.903011 0.73594207 3.062473 -3.1464846 -5.046375 12.204129 12.228112 -13.087529 -16.890535 5.408367 -0.020026453 -3.8722122 5.1395097 6.1709933 3.14452 -3.6693783 3.4228024 4.686266 9.07551 5.9487753 9.6809635 2.042739 -5.5126677 0.19306682 -0.4900506 4.4084864 4.263553 3.0690444 0.67116773 -3.0611212 -2.9388084 1.7644414 6.9678 -1.2111346 -2.0698447 5.5911064 2.8345761 5.392912 3.451915 0.8537637 -2.4159088 0.58290774 -3.664049 -0.0992125 3.771787 -5.1657734 -1.0724913 3.178222 0.2581537 -1.2137626 3.960194 -5.1429996 2.8941097 -10.832306 2.602258 -3.162878 3.65957 -8.46826 7.6300654 0.66796875 2.0975432 -7.830054 -4.095647 6.548976 1.376689 4.5924 -1.3886831 -3.5325751 -0.38186115 0.5675508 3.737648 3.189062 -3.2725422 4.5542564 -0.62915206 -1.6316099 -0.6949748 -6.1631346 3.1719337 6.9835773 3.1282384 0.28102416 4.8491454 -2.7310643 -2.7383559 7.2563534 -0.62655914 1.3477751 1.1935146 3.4314954 -5.0123014 -3.6437292 -1.106059 2.4942625 3.6170378 3.3545144 3.585173 7.9458413 -2.7536447 -0.5166714 -4.895964 -0.16453548 4.32637 6.7307796 -0.7584709 1.290505 4.004465 0.65819144 -1.6514888 -9.329073 3.6120956 -1.692669 5.5871344 9.70524 1.5009156 -0.8858453 1.3611509 5.096598 1.3181895 11.372207 1.1831033 6.9721756 -7.099273 -3.6993506 -8.789773 -0.7901257 0.7846205 3.2076678 2.5663404	Acetylleucyl-leucyl-norleucinal is a tripeptide composed of N-acetylleucyl, leucyl and norleucinal residues joined in sequence. It has a role as a cysteine protease inhibitor. It is a tripeptide and an aldehyde.
138756169	1.7565027 10.863155 4.29929 -7.979296 -2.1047475 -22.914438 -1.425904 4.864985 6.555912 6.8920074 5.2422786 -10.439218 -5.148269 4.344392 2.0461414 -7.0980453 3.8413413 -1.7879549 -29.355293 8.426759 -8.137987 -15.29201 -9.684486 -15.1319 -12.073532 6.642141 3.298339 16.527283 -2.7350223 -11.227588 1.9319603 -7.3763857 1.0027248 12.581871 22.990032 4.084581 -6.5986037 19.632416 0.625964 6.3435574 -10.008352 -0.8487533 -2.6179256 -3.8122358 -11.443558 -0.056209832 -2.7317383 7.5494905 -1.7871277 21.771584 14.657089 -0.5543165 13.23156 7.418489 17.459951 -6.08258 -1.3493667 4.8089695 -3.4074152 -4.040119 2.113799 -14.210841 0.049923792 16.558186 -2.8276596 2.3646722 5.722636 1.7281895 5.186029 -9.478096 2.2727907 4.8954105 -14.2382765 8.39352 -3.0378416 -3.9056928 -18.047285 15.396711 1.0893164 5.4191823 -14.571453 -7.7064667 -4.523908 9.131949 6.4000626 -3.4125674 8.3945 6.00283 17.078861 -8.952276 -1.2568734 3.8543646 4.7093453 2.8445263 -2.8414793 -4.9387245 10.116261 1.930905 4.679036 1.0271664 12.295617 0.90037507 -15.596678 -2.5794847 -2.520394 7.360594 -0.009864287 -1.6310545 4.68001 11.308375 -9.143008 7.447725 -7.062932 -2.906292 12.970379 -7.3768167 -4.4426126 8.133664 13.809774 14.977425 17.637598 3.7129242 -10.899281 -3.443173 6.5785913 -31.99522 20.871101 18.48373 -10.017114 13.092733 10.944849 -3.9274075 -14.477815 16.07897 24.723116 2.5760736 7.8269463 1.3029382 25.566345 12.645756 -11.64766 0.35044718 1.2180632 8.232245 27.36555 -22.818163 -9.787818 21.303377 -17.233786 1.9395908 8.4326935 2.9207637 -17.172804 5.629277 -2.5455832 8.421264 18.991756 16.602257 28.559822 -6.0104547 -26.704815 4.7830534 -10.043307 -9.044928 9.510268 -3.7789245 28.297607 16.663128 -14.722335 6.677711 10.623183 17.707218 5.692938 1.8584371 -4.1059337 -0.9982617 21.673615 15.383183 -12.328746 -11.836049 -5.4025993 3.3251307 -13.787768 1.4168137 6.931642 1.183926 -1.4770225 -4.4303923 5.027633 6.7279725 8.758905 17.12185 1.3137636 3.529633 1.2534597 6.5295997 5.259226 7.0666876 5.921271 3.8825994 -7.1288624 -0.77048403 6.899188 15.201716 5.432517 -6.8169527 -0.018656094 0.7654598 1.6174388 7.8205857 -1.9740181 -3.8957825 -3.7049885 -12.239965 -2.6643257 5.571327 -6.7938447 -3.4203062 12.7198925 -5.1336265 -4.5590515 5.4790034 -7.150201 12.120007 -18.998688 -4.6940684 -12.296463 3.7094615 -2.0924268 9.906568 2.9434617 5.401747 -2.555466 -3.755379 0.6498822 2.8780205 20.375551 -2.0793664 -15.056989 -6.3986487 -3.7657964 -1.4910953 0.9721467 -3.4502943 8.918821 3.9880083 2.2602963 -6.0150046 -6.5142612 3.8721223 9.237617 2.3491082 -6.3166623 6.328921 6.027764 5.3139515 5.394529 -17.495085 -9.633055 0.12035322 -3.5552797 -9.587706 1.1911126 -4.282228 4.971499 -0.44539738 5.736596 -0.4610277 12.542148 -4.746975 -4.708827 -3.1026554 4.542245 5.59804 13.350973 20.25399 -3.0858526 -8.71831 9.778716 0.9509687 -6.0849686 -2.1216934 -2.5129352 -1.9444017 14.419567 -2.7973676 -2.693956 -7.2658825 15.345203 8.112152 12.80986 -1.4347286 20.097687 -3.6752098 6.237915 -19.054415 0.8867596 -3.505985 9.686498 7.6567163	(9Z)-17-hydroxyoctadec-9-enoate 17-O-diacetylsophoroside is also published in: https://doi.org/10.1007/BF02898308, Asmer, et al. (1988) Microbial production, structure elucidation, and bioconversion of sophorose lipids. JAOCS, 65: 1460-1466.
54707775	-0.7950583 1.485004 -1.5351914 -2.267414 -0.29233348 -4.1879306 -3.3988793 3.0681973 0.6915498 0.9930331 5.179353 -6.3371005 0.42727214 8.842593 4.802434 -1.2833862 4.6093273 -0.5100989 -8.568242 2.93193 -2.2930157 -4.8156614 0.495228 -3.115697 1.7959864 -0.15271235 -0.5643759 5.063365 -2.0904908 -2.6497161 -0.5426336 -0.85220855 2.977657 3.2212253 0.5441948 3.0590048 0.5354615 1.9757473 0.5103954 -1.2880363 -0.40409166 0.9507468 0.12045058 -5.6944723 1.5735404 -0.4676188 5.53951 -2.0139961 2.0895345 5.671048 3.8203375 -0.78681356 1.4082515 3.0248814 -1.2387532 1.3531448 -4.3525333 -3.8328922 -1.6062208 -0.4228588 -2.2537446 -1.7508899 -0.8331646 -0.09442867 -1.0643185 -0.9622631 0.8351084 2.7268844 -0.3990684 2.4264112 2.9421573 -0.8490025 -0.4133662 -0.024906728 -2.1763427 -3.3036208 -4.662732 6.851491 5.788688 4.5657597 1.1468432 -2.8120487 0.8633769 0.35704425 0.49970466 -0.53883415 -0.1087277 -1.2940232 6.0038753 -3.232031 -1.0525545 -3.5018349 -0.67970234 -0.105694115 1.2585219 0.9053998 1.1100746 1.4861153 -3.2480533 0.4631436 -1.2953994 -6.0376863 -5.0035596 -0.5400054 3.4114065 0.9909816 -0.20387907 -3.4246004 2.2184453 -1.4162872 -3.7961037 -0.31848428 -0.74835557 -0.23647895 4.816187 -2.7803247 0.8840499 -1.7262653 1.6350032 5.1893454 3.427179 0.5981852 -3.3900356 -3.1560583 4.673893 -4.7761135 3.242482 3.3856945 -2.8989227 1.8007491 1.7042642 1.1945027 -5.1078525 -0.29392377 6.953436 3.8162625 -0.44818315 -1.6725159 2.9527152 6.4703746 -2.204392 -2.2656548 -2.250611 3.708656 7.1459627 -4.3488526 -0.63311017 0.70467013 -4.359334 -0.5347402 4.798839 -1.6331071 -9.880342 1.6136469 -2.602402 1.5160856 3.726609 1.2624834 -0.9456064 -5.3910317 -1.2744018 0.1688562 -1.542742 -2.8077826 6.0566816 -2.13888 6.232364 3.298402 -1.5904689 -2.9363694 -0.30553997 2.0195184 4.535626 -1.7640915 0.8397727 -1.0231014 3.4257197 1.405981 -1.6793135 3.0021532 2.973405 -0.98203784 -6.0288672 -1.8220704 2.0311832 -1.0189508 -4.0822062 2.546695 -0.26235023 1.7584983 3.4910967 -0.3989098 -0.22027925 0.474262 -4.727895 -1.0617318 1.6462804 -1.9088348 -1.9015536 -1.5945103 0.70452553 -4.7201552 1.0160267 2.1363938 -1.7635489 -0.5124261 -1.0312191 -2.4596453 2.9729707 1.5708325 -1.3692437 3.9848537 -0.108929835 0.22643162 2.0281823 0.36364654 -0.48501483 3.7178218 -1.5404813 -2.727208 0.5728776 -5.0830684 -4.0690627 -2.0721292 -3.7905254 -1.3901713 5.1139145 -2.0863962 0.7604964 -4.673574 3.57714 6.9798594 2.0936947 -1.6293275 -3.3622031 -0.6626549 -1.3281777 1.7192789 0.1960762 -2.3587353 1.2303379 -4.16277 -3.9638572 0.09258257 1.1392536 -1.3651577 2.2863302 0.2886931 -2.4683347 0.8598178 1.0208185 4.3540916 2.3071783 0.23169872 -2.4427836 -0.56093836 1.5958834 -2.7400286 0.6642277 -5.2683682 0.65171003 -2.9869404 -3.311017 3.9769156 -5.7645917 0.26143357 -0.76972234 -0.506797 -0.18950355 3.7618585 2.6505466 -2.2714307 -0.56508 6.7842746 5.8000817 -1.8412046 3.1000571 3.7152882 1.462978 -1.0956032 -5.891676 -3.964004 -3.135999 4.3163214 3.7911365 -3.341304 1.2566283 0.36213285 5.6318784 1.9810586 -0.013692889 0.439054 4.5363355 -1.926935 0.8070478 -3.2475855 1.3882147 -1.6097497 0.64951706 1.9954574	4,7-dihydroxy-5-methylcoumarin is a hydroxycoumarin that is 2H-chromen-2-one substituted by a hydroxy group at positions 4 and 7, and a methyl group at position 5. It has a role as an Aspergillus metabolite and a plant metabolite. It is a conjugate acid of a 4,7-dihydroxy-5-methylcoumarin(1-).
53355575	7.0013833 5.7592907 0.7179943 -5.0586047 -5.8622684 -11.853931 -9.568026 -0.2046968 6.1848955 8.335014 7.5638113 -3.769788 -0.9465802 7.5030785 2.712127 -2.0491543 11.563261 -2.1984167 -16.158855 5.555483 -3.2842247 -15.00026 -11.514641 -2.024583 -10.612821 -2.1050756 0.13293877 17.007046 -0.20077169 -8.965525 4.236408 -2.662328 -3.4073336 7.8056083 15.332704 -3.5270607 -1.7099762 10.374172 0.20427924 -3.438079 -6.610072 8.050457 10.936135 -5.847213 -2.7266417 -8.388166 -0.6531265 0.9145509 -0.38136733 10.39158 11.852488 -7.916871 8.087302 0.58401644 7.942376 5.250003 -5.2752323 4.903659 -4.63493 -0.33769715 6.602595 -9.484869 -2.8346605 19.5581 -5.7551455 0.95275223 6.4125056 3.504888 6.9223685 -2.5521865 -7.045321 4.335367 -12.373391 2.2002358 1.4628022 -2.3361468 -11.731381 14.495793 1.958832 9.066911 -9.742875 0.4481789 0.3408481 11.369406 1.7400408 -10.4551 6.3910446 -4.087806 17.17385 -5.9075956 2.9118786 1.1413662 -3.5894275 3.0622988 -6.3839626 2.2010837 4.039586 2.992369 -1.6769283 -6.151614 3.7908514 -8.787132 -10.589068 -0.61829144 7.2976966 6.1449513 -3.3977287 -14.276435 -6.572801 11.735103 -5.8076043 1.3998015 1.0076421 -1.0046586 12.681996 -6.6843004 -0.89550215 4.077951 10.988625 8.613631 3.2621336 2.6615717 -4.2296104 -2.233944 9.6500845 -20.982689 19.082243 7.5506597 -2.9402785 10.772142 6.1107554 4.6613526 -14.224292 13.559893 17.110891 4.7696934 3.792577 4.786603 12.983465 11.971814 -3.081693 -0.8486452 -2.8529274 2.8893342 7.46187 -11.841452 -6.3746834 8.897032 -9.051214 -1.9866194 -2.6058059 1.8984653 -10.746347 3.6406448 4.60588 -0.6674492 9.18955 8.844833 13.868633 -6.778079 -15.977645 1.4360352 -5.045779 -8.196366 -7.5067563 -2.8999305 20.868015 11.101122 -17.368797 -0.8434531 5.2537994 12.548231 0.95906484 6.729556 -7.300792 -4.289038 4.394812 12.14879 -4.7584143 -2.4252326 -3.2412603 5.3049326 -12.257449 0.4547388 3.0265808 -0.20819953 -8.115482 1.6419816 3.203843 3.7514033 8.289826 7.6751623 0.7539247 -1.7308288 7.189936 -2.5997033 10.025665 1.1463147 2.8585238 7.9928923 -0.2851512 0.00051003695 2.7463121 13.863101 3.6918268 2.13037 8.86959 1.7567046 4.5380063 9.054393 -0.07590702 -5.6932173 -4.6326632 -10.524281 -0.9849573 7.5895367 -0.37258363 -3.950505 2.8418846 2.2919848 2.3158374 -4.8003583 -6.0273776 4.058323 -5.419028 -6.5717816 -7.965022 4.013422 2.4578166 8.283808 4.9205275 3.244844 2.879153 -2.4644966 2.1843626 5.9990716 7.371929 0.35347056 -9.297969 -8.832631 -4.8038745 1.913629 -6.023085 2.1257842 -2.656949 -5.0134373 -0.6285736 0.370269 -9.0065155 -10.088388 3.7225847 1.2667291 -3.6988761 0.7476094 2.3420525 8.104872 1.822121 -7.6643114 0.20225887 3.4383526 -6.600488 -0.12553453 -2.743866 -2.341423 -2.7318532 -3.6898937 -2.602148 -0.4102098 7.090165 -1.1478987 0.05311188 -6.8709717 0.39855295 6.9529147 12.1076145 -0.36803672 -1.3066094 -2.0215871 -2.1176429 -1.5306967 -10.604491 -4.007567 -0.6273788 6.1876497 2.109057 -6.5688605 -7.9373317 -6.2222395 8.926425 4.527311 8.090737 -0.94554526 18.797039 -0.1327289 -3.0386822 -19.819681 2.137337 -4.519705 1.2323489 9.32194	Ajubractin A is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
5283586	6.329264 12.563315 4.0037374 -14.459818 3.7852252 -11.822605 -5.7530503 11.994816 -11.421237 8.593347 14.459759 -15.158418 3.4682758 -3.9670053 -1.7630666 -7.9662127 -0.6112646 11.948187 -21.506239 1.1378579 -11.440764 -8.805065 -2.0599778 -24.736563 -8.042438 15.585669 2.2963576 17.853338 -11.905945 -11.076651 2.3587985 -9.090751 -1.8589872 12.145208 17.189604 12.920143 -8.032248 26.395664 -5.292421 12.405087 -3.8593745 -17.879526 -2.6447282 -4.9325004 -20.853577 1.3074577 -3.5512233 5.915904 -2.7042713 11.579105 15.713885 8.277554 13.204938 11.535484 10.791351 -14.978599 2.0552099 -0.83456594 0.14751834 -9.185432 -2.191008 -21.84559 4.3930244 26.541115 11.385567 1.7866019 -0.5201179 -3.2957754 7.95609 -5.823659 0.43931717 -2.6063166 -11.451224 11.425632 -3.8254588 3.2566466 -4.7108192 12.510922 3.49799 3.5846274 -13.335563 -3.0676315 1.8965093 14.961781 2.667551 -1.4378042 7.4313726 5.151682 24.989212 -12.870479 4.687234 11.299844 13.004685 -3.8741853 0.1138118 -1.1869653 4.3302307 -0.2340374 10.766223 14.711892 12.278886 10.417741 -11.525082 -2.1854322 -16.071112 8.799239 2.5772998 3.8676846 9.114042 18.545244 -11.80073 8.549776 -17.4974 -4.08996 3.3259082 -1.8588192 -6.8397746 8.412808 12.941426 19.840965 24.899893 7.5694327 -13.858328 0.78020644 10.846506 -31.121069 16.359446 24.014431 -0.2192851 15.094704 23.108593 -12.525864 -8.933583 9.305281 16.405052 -7.8059087 10.460195 3.9387321 27.512875 0.5382844 -11.220276 2.3364706 2.6458864 11.109705 22.819983 -31.64861 -10.006306 23.429667 -19.164652 1.9647877 6.8509665 -1.1164658 -16.459038 6.2961955 -10.515919 7.4720073 11.160899 22.118702 30.583334 -3.426865 -20.48954 6.2288113 -12.732052 -14.505054 16.46518 1.9542139 12.894031 17.872532 -10.2218275 13.305112 7.8600097 19.539679 -1.5822812 0.7871917 -5.915882 -1.4336321 29.415483 10.5590105 -22.228914 -24.472372 1.2311171 3.5915604 -10.164713 2.8699808 16.055462 9.960945 -2.8109906 -1.2075672 10.904002 17.036116 5.1531725 26.180664 -4.292211 -3.7947226 0.089315295 5.48784 4.1449175 12.295423 9.08448 2.5875745 -12.599138 -2.0209105 8.652918 6.2517667 5.2488785 -13.657085 1.0507343 -0.51363796 2.8980155 1.5038135 -7.189674 -0.6784984 10.538435 -18.39914 0.9634249 -1.7081063 -12.003834 -3.093283 18.784325 -7.670082 -8.4164505 12.337622 -9.685787 9.993032 -34.90693 3.8028135 -12.139225 0.23644674 -12.985184 15.08194 0.57298565 4.261916 -10.546901 -8.0330925 1.6870725 -1.2445416 21.948082 -1.0697953 -10.400796 -0.91808295 -2.3092744 -6.120232 6.8513193 -6.386428 8.621636 8.305053 1.7381823 -6.2273784 -7.349751 17.395166 12.854165 -1.3338484 -1.3067333 5.53625 3.7754736 -7.1143126 13.224846 -15.124196 -14.518903 -8.167307 4.184732 -11.318941 -3.085534 -8.496663 11.775752 -0.54458785 5.0262113 -12.135531 15.852199 -8.106134 -10.198268 -6.7613726 2.2424462 1.5368223 2.602335 24.903542 -8.050336 -8.797115 14.934781 -8.095318 -8.984301 -0.46943954 -7.4010925 -2.570898 18.449099 7.8368773 3.0163636 -2.5919278 13.903737 12.027426 15.932161 2.9411256 11.897513 -2.2134683 7.090379 -11.871601 8.435458 1.6862775 8.608383 9.5820675	N-[(15Z)-tetracosenoyl]sphingosine 1-phosphate is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite and a rat metabolite. It derives from a (15Z)-tetracosenoic acid.
20740	0.51153195 3.4017775 0.2582366 -3.8084087 1.2911034 -3.4384742 -4.8619018 2.2580094 -6.376783 2.4504132 4.383467 -5.8564177 1.1290818 1.0290197 0.23559147 -2.6116552 -0.8696377 1.3084102 -5.118262 0.803187 -4.1567554 -0.8085987 1.161762 -6.51438 -0.36350998 1.5234857 -0.8736788 5.0877767 -2.5317106 -4.3220096 -0.40192574 -3.2915578 -0.894014 2.4858737 2.108033 3.3736324 -0.7269045 5.020879 -1.209062 2.8545835 -2.5288248 -2.4312181 1.3558893 -2.1284826 -4.9202056 -1.4588083 1.691506 0.011261489 -0.07054226 3.505296 4.8345094 1.7007455 2.121643 2.2848766 -0.9143846 -3.313814 0.55239147 -2.9017408 -2.3599663 -0.92200017 -1.9474813 -4.448355 1.301042 6.5027895 2.9306989 2.1079996 -1.157433 -1.560832 0.14099729 0.5400174 -1.4940379 1.0094892 -2.830047 2.1766887 -1.3314538 0.2561348 -0.6944746 4.882764 1.2725189 2.465172 -1.1389425 -0.27616283 1.0855885 3.3470519 -0.5922973 -1.5830314 3.3926506 -1.2272047 7.705735 -1.5866721 1.2820175 -0.8164623 1.1210251 -0.3365564 0.9525038 1.3835902 -0.813354 0.7197114 -0.9520434 2.1058033 0.4145857 1.1516814 -3.1251717 -1.3943071 -1.8751552 2.937534 0.6753015 -0.27920893 0.6782131 3.519339 -2.1610897 -1.5913441 -5.354746 -2.042069 2.259009 -1.568943 1.5884254 3.0385668 2.418965 4.7622705 3.8739114 1.4463625 -4.171378 -0.2028009 4.176831 -6.926831 3.032282 6.064922 1.5545279 1.0218656 7.045591 -2.0924172 -4.75786 2.726208 3.441286 0.13975835 -0.23485777 -1.289288 3.9403436 0.048420995 -3.8609505 0.75432783 -0.38901603 2.8832881 7.675402 -7.3132067 -1.2313051 2.9514108 -4.191726 2.1050332 3.6906679 -3.0505843 -7.700541 2.6075804 -1.8168998 0.118959114 2.434857 3.073644 4.7292676 -3.5652435 -3.2016747 0.1587765 -3.4269383 -4.2747817 4.003787 -0.051175483 6.069569 4.4922533 -2.7319577 0.7955149 0.69913554 3.2105844 1.1464026 1.2616521 -0.11470917 -2.0787647 6.4539204 1.7892992 -7.6548486 -6.707336 3.7823443 0.99017936 -3.3091357 0.5057382 4.709729 2.3330605 -3.8335938 1.8580563 1.0916133 3.4296045 2.424335 3.9097915 -2.2868042 -1.7252392 -1.903173 -1.2155099 2.2879205 2.7798092 1.0803252 0.725494 -0.8229608 -4.1800737 1.9435607 2.9565673 1.2576599 -2.4082122 0.8275633 -1.0630347 2.606049 1.9725914 -1.8179197 2.1502616 2.3726482 -2.1467934 1.6994852 0.35812294 -3.73263 0.53980815 2.0652387 -3.0575957 -0.499633 -1.5018085 -3.807363 0.06814495 -10.291964 1.7286267 0.55277824 -0.679791 -2.6035297 1.793508 1.1402724 4.023098 -0.44853953 -2.666494 0.5422799 0.31189126 2.3510976 -0.03967201 -0.92357373 -0.23666915 -1.2173208 -2.381587 1.053292 -0.5980238 0.7089057 0.19165927 1.9832977 -1.5576395 -4.4801416 3.1294537 2.0718548 2.6034784 1.1010053 -0.07175581 -0.9636969 -1.2007049 3.4374816 -2.6516204 -2.3963673 -3.4899287 0.07713188 -1.8907877 -3.043628 -0.7830553 0.8678012 -0.055944376 -0.962983 -1.8926033 3.7500257 1.3162773 -0.09977193 -3.974863 0.52464265 2.923358 4.499345 0.9996645 0.17027497 1.3983375 3.1790452 -1.9709337 -4.8499207 -3.2481654 -2.9026268 3.303284 4.8047295 1.5453504 2.819644 -1.1816812 3.584766 1.5303462 4.134657 2.8997679 4.3660007 -2.249361 1.6341968 -5.2482295 1.8369976 0.52593315 0.35889608 3.7937932	3-phenyldecane is a member of the class of benzenes that is benzene substituted by a decan-3-yl group. It has a role as a metabolite.
93439	0.23423421 1.3932607 0.02873855 -4.871041 -7.4957275 -4.4948463 -0.88177705 -0.37462804 -1.2937348 1.3628663 5.866489 -4.9911923 2.2787745 2.8674448 -0.38857388 -1.5012016 2.6846972 -1.7142385 -8.089242 2.1651077 -5.589718 -2.884179 -0.009203643 -5.092186 -6.31298 -3.6766315 1.5117309 10.169668 -2.6047182 -3.9613702 2.515688 -3.014915 -3.3559098 7.108769 7.0153303 3.2486556 0.23280701 1.2945793 -1.3433444 2.826129 0.028281778 1.1282352 -1.8793021 -6.4383397 -4.2788215 -3.471111 3.3506734 0.05786057 0.91202533 6.310396 7.016103 0.43901753 1.3230346 1.410097 3.8034012 2.4192398 3.079358 -0.74145466 -1.0776752 -2.710554 -1.0426369 -6.6032186 2.9786448 9.885904 -2.866511 1.5505188 6.2674026 2.9000318 2.4810371 0.5332341 -2.9157112 6.40094 -8.346775 0.5829102 -1.9458885 -0.6746477 -7.288432 3.8852613 1.9193938 6.5652184 -3.961037 3.2118907 -1.1706842 5.6836596 2.588006 -4.8284473 1.2445633 1.0428774 9.754753 -2.8271933 -2.7839289 -2.173296 0.19664562 3.2472055 -1.1341598 5.9318976 2.981354 4.1107383 -0.35417438 1.4071093 2.21446 -1.5888102 0.87768656 -0.54555404 -2.3746796 -1.9671253 -4.72704 -0.92411804 -2.1563616 5.463342 -2.4490566 -6.2383637 -7.4939933 -1.3528047 -1.5127858 0.8871336 -0.32495683 3.0901325 1.3042635 2.958727 0.2029435 1.493143 0.14961539 -0.13241424 -0.3807779 -7.177837 9.06141 6.7630167 0.7162016 3.35377 6.675495 -2.2304826 -7.317415 3.1182876 1.2708247 0.13142207 -2.4021046 3.9803193 7.779226 1.5183785 -6.080154 -1.9005136 -3.7852588 1.5871406 6.451234 -11.813936 -2.57519 3.308822 -2.9097483 -0.1747032 -2.221368 -2.4616585 -8.222012 5.667509 1.6890593 -1.9376273 -0.35942727 4.166635 5.21819 -4.001428 -3.1090798 1.8444846 -1.1233982 -6.084378 -3.049682 -0.5041836 7.9432216 6.451968 -5.070839 0.09145036 1.1746845 8.088741 -1.4007446 3.5814786 -1.9730647 -5.2157693 5.9239078 7.9226103 -6.700937 -7.16294 4.1529994 -0.61548525 -2.818818 3.4354782 1.6285844 0.5791416 -4.0213637 5.1649194 1.2083812 4.886917 2.469478 6.1341133 2.1545212 -4.785579 4.475193 -2.9907255 2.971746 0.08965832 1.5609682 1.9998908 -1.8053786 1.0409659 2.192338 5.047659 -3.1201372 0.13320439 2.008725 0.05591993 3.188458 1.6676067 2.0433178 -3.4775186 -1.6457932 0.027592972 -0.7157931 4.700797 -2.2721512 1.9108261 4.7589035 3.7413213 0.3825454 -0.6425559 -2.938093 0.97897375 -9.198807 0.6280661 -1.4838519 3.490695 -2.6580098 4.2873945 5.1252584 6.6931906 -3.3953612 -4.2462234 4.9293303 0.5439264 2.4720082 -0.5901273 -2.039548 -2.930026 -1.2157228 5.045244 3.7011752 -2.2214475 1.1726558 0.27411163 -1.5087955 -1.0754864 -4.402347 -1.0953357 2.3118448 3.2077663 1.4580576 0.6903788 -1.4744039 -0.14979117 -0.16823462 -1.0166259 1.5871491 4.0504913 0.23727296 1.1540023 -2.490959 -1.5320618 1.397832 2.1746926 1.0765462 0.9452782 3.024386 -2.401496 0.7290963 -5.1529336 -0.2481319 2.67022 6.1208744 -1.8533075 0.16007996 1.360279 0.96732813 -1.914524 -6.505281 1.1687787 -4.9074764 4.659009 5.5208955 1.6603272 -2.5350387 -1.515841 3.0634544 1.7728277 7.439491 1.8356361 7.5585523 -7.8618264 -2.3420796 -9.651621 -2.8078878 1.7664388 0.22573647 1.6848245	2,4,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate) is a diester obtained by the formal condensation of 2,4,4-trimethylpentane-1,3-diol with two molecules of 2-methylpropanoic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
53478151	5.8431187 14.111717 4.8836207 -13.041586 -2.0450697 -10.448086 -10.862714 4.5761523 -15.765027 11.756373 20.864319 -11.968855 7.1383 -0.91537225 0.84411514 -6.8807335 6.7493715 12.989371 -21.033653 2.4273076 -3.6415622 -2.3153012 2.5217893 -19.10358 -8.242925 10.539802 2.3049145 20.502132 -10.009694 -11.390523 1.6281886 -11.477985 -7.251181 8.56131 22.63047 12.773394 -4.111175 21.212345 -0.95209 11.456837 0.90245634 -17.581202 -3.7727945 -5.6747427 -17.526394 3.2759192 -2.2619479 6.3526063 -5.1249547 11.1921835 16.29252 10.197304 13.488244 10.6173725 6.95046 -12.507714 -1.0828056 0.5220787 -0.2607292 -7.58908 -1.2819422 -19.204967 -0.80037755 24.196598 7.5640078 2.521123 3.277842 -1.4745758 10.481324 -13.251379 4.6373672 -2.7438803 -8.74246 6.4881625 -3.5108433 4.697388 -5.9139333 16.00939 7.177605 4.716178 -9.8703575 0.687472 3.2456882 18.355463 5.1604195 -0.30456614 1.3669705 2.874153 23.084438 -16.274408 5.42315 7.5733547 14.749192 -4.2947016 -2.7137809 -2.27176 1.5237578 1.3537295 7.033325 9.56185 9.479149 4.2873154 -10.539849 -2.1218524 -17.26931 10.227737 0.6802998 1.2671498 8.098325 15.843456 -8.717765 4.582651 -20.187246 -7.7867384 -0.6055661 3.7421362 -12.778899 12.683351 12.750361 16.92657 25.660517 2.5089478 0.85570997 0.26023567 15.53934 -35.20652 17.697733 25.934862 -4.9227057 19.324793 20.38909 -14.379693 -8.710784 7.4911923 16.731936 -6.695989 7.063945 2.9459796 24.1051 6.8617725 -9.422832 0.60322237 3.8868513 8.400814 19.262835 -30.46852 -7.854101 20.476791 -16.668274 -0.43558154 1.0209713 -1.9369501 -18.046402 4.737672 -6.688921 4.9690537 4.799361 18.824053 29.912502 -5.8915973 -21.916069 8.630644 -5.947268 -11.885473 17.254444 2.3100114 8.078201 19.659061 -8.989954 13.422068 4.8191233 15.097448 -2.1934621 5.9915166 -2.4839308 2.3579974 25.040335 7.816726 -17.915691 -15.129368 1.1311929 4.546608 -9.019843 1.5196937 13.958711 5.888552 -6.0316486 -0.6066384 9.403627 14.539119 3.313583 23.626013 0.072119646 -2.335325 3.7248604 7.2266407 10.267697 10.680739 10.805846 5.6710653 -5.2794385 1.9520565 5.7800527 2.8752282 6.7365437 -11.494163 1.6182697 -5.9251823 3.4659371 -1.5281951 -9.0984955 2.8924768 13.225973 -18.702194 4.313986 -4.706889 -2.5866392 -10.771298 15.670154 -7.6796265 -7.4261427 17.70033 -12.314823 9.339332 -33.90625 8.880276 -14.261032 -1.124451 -10.964109 11.309917 8.904075 4.2078905 -5.1219916 -12.136 5.2449903 1.9172653 22.571913 -3.7785864 -14.799198 -7.774514 -4.1657352 -3.4020195 5.238877 -5.193255 1.8467431 8.5159025 -1.3493083 -0.8914091 -7.862414 22.37657 15.763744 1.2649924 -3.0107055 1.9385556 8.156339 -9.823517 17.093554 -9.330528 -15.667887 -9.544607 7.4019747 -10.637318 -4.7937756 -8.395686 8.20528 1.8865223 8.118162 -8.648816 16.298466 -6.3269153 -10.370575 -5.491109 0.68567765 4.9899435 -0.8131 26.538006 -4.3687415 -2.08622 16.035376 -8.761315 -12.512578 8.177099 -7.0566998 1.2548612 15.8424635 14.26077 3.4363306 -9.624301 13.470884 13.706181 11.861586 4.050177 11.939452 -2.2450235 9.566344 -7.137512 7.1442423 0.6761488 3.3422124 6.210027	1-alpha-linolenoyl-2-[(5Z,8Z,11Z)-icosatrienoyl]-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (5Z,8Z,11Z)-icosatrienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:6. It derives from a (5Z,8Z,11Z)-icosatrienoic acid and an alpha-linolenic acid.
2723816	0.78488183 0.34413075 0.7111443 -1.3539884 -1.4455189 -1.2850027 -0.034139276 0.54290324 -1.3543268 1.1703843 1.8916767 -1.1374972 0.113882594 -0.5757075 -0.72555447 -1.6145401 -0.081175655 -0.32534304 -1.427185 0.69715774 -1.792465 -1.7837232 -0.5890255 -1.2173519 -0.37938267 0.3857184 0.50394535 0.9824188 0.009506017 -2.4402049 -0.9932622 -2.3917463 -0.38629654 1.6668744 1.2605418 1.0456274 0.11494944 1.7281966 0.26014194 2.756982 -1.2811561 -0.3875286 0.30080643 -0.270314 -0.7900997 1.1700176 0.15078981 -0.20385131 -0.74695116 0.60757506 2.3555994 0.20998669 1.060831 1.8733433 0.79464406 0.33586758 1.0285199 -0.98605084 -0.84018326 -0.29159537 0.9735817 -1.0836481 0.2675196 0.9760557 -0.0891535 0.68876326 0.86749107 -0.47955877 0.64664966 -0.6390579 0.53319436 0.3688981 -2.0654287 -0.7186876 -1.2674978 -0.43907508 -0.69260186 -0.072803706 -0.075752676 0.14615871 -0.45963567 -1.71536 -0.96096534 0.79328233 0.5956687 -0.68096936 -0.5696723 1.5049062 0.33034068 0.50544256 -0.23937067 1.07028 -0.7994682 0.6205465 -0.6904452 1.4486603 0.94038236 0.043129034 0.2672885 -0.8277424 0.8157489 -0.93355954 -0.879249 -0.8374864 -1.9131525 -0.16581449 -0.35519338 -0.699038 -0.09402196 1.4124587 -1.1794378 -0.20192838 -1.511088 -0.37559158 0.5251904 0.43139273 0.8983797 0.08414635 0.22982949 0.59103715 2.0631597 -1.0828224 -0.60297686 -0.675533 -0.109107435 -1.2237417 1.3201522 1.7775003 0.495631 0.61722624 1.4437014 -0.38836914 -1.8153604 0.87360007 0.6876705 0.6281427 0.9759839 -0.28111345 3.0253813 0.23194051 -0.6077746 0.022645906 -0.6325909 1.0541513 1.9449873 -1.8847036 -0.4367355 1.136764 0.69072884 0.4945092 -0.49513638 0.15697962 -2.383603 -0.5528693 0.2603692 -0.37418547 1.8171018 0.35597378 1.2264711 -0.17572531 -2.3408496 0.47855172 -0.7172254 -1.3726466 0.33002928 -1.8901637 1.801461 1.1678468 -2.1883273 1.1086396 0.89621526 1.2666712 0.57498515 0.9070997 0.25583786 -0.09284078 1.6776732 1.7312186 0.2868762 -1.6453044 1.2332073 0.2022236 -1.2494123 1.0445704 0.28600553 -0.39160812 -1.5786227 1.1287956 0.1836779 0.7859515 1.4144328 2.0750413 0.27554578 0.19779465 -1.1866689 0.22227083 1.7559355 0.778328 -0.06530826 -0.41697317 -1.6176498 -0.3322498 0.48035285 2.2482245 -0.8576911 -0.37636182 1.039822 0.6084913 0.7791483 1.4707669 -1.0199767 -0.153058 0.31984916 -0.51123637 1.8680545 -0.6609664 -1.7416002 -1.3235601 0.32615358 0.6534793 0.087227255 0.22690272 -1.3062956 1.4780093 -2.2426858 -0.26071498 0.34214005 0.57335496 -1.0078758 -0.36406416 0.6108743 0.5929523 -1.0345793 -0.36508864 0.84684616 0.1610131 1.3896276 -0.8109706 -0.6875462 -0.29403725 1.3308631 0.1870679 -0.64470685 -0.00601154 1.0620503 -0.9179343 0.52633595 1.1170987 -1.3398114 -0.09126352 1.7675822 0.7738726 -0.3886141 0.38893467 -0.11838119 -0.33260348 0.93604374 -0.2778432 0.28347105 -0.9135903 1.0047969 -0.71093357 0.32243112 -0.37347746 -0.11330063 0.81379974 -0.0034735082 -0.27923846 1.6277022 -0.34239224 0.03217113 0.012995869 2.3662844 2.2475657 0.9303047 0.03662552 1.0952443 -0.15594691 -0.63435274 -0.37560618 -0.9111179 -0.108596325 -0.6184894 -0.53342307 1.7852247 -0.038592298 0.72936547 -0.7149927 0.37094328 0.09976685 3.6329508 0.2845667 1.7140284 -1.3347298 -0.4103342 -2.1457007 -0.7516557 0.3508952 2.1028528 0.8394128	Sodium propionate is an organic sodium salt comprising equal numbers of sodium and propionate ions. It has a role as an antifungal drug and a food preservative. It contains a propionate.
71772577	4.463817 8.358666 -3.794516 -6.4144197 -0.35208923 -6.010783 -10.717845 3.1223102 -4.4306474 2.3976657 8.013364 -6.8029184 -1.9789008 8.877801 -0.3273018 -1.4988217 10.995593 0.77598155 -8.438185 10.202533 -9.509585 -3.7074833 -6.1837244 -8.011747 -2.8175638 -0.2100226 3.047658 8.093042 1.2404554 -1.8834183 1.4564053 1.7250957 4.4302526 7.628535 2.3230789 1.7281331 8.053988 3.653949 -1.2262497 -1.6121963 -8.17888 1.9265124 6.1239166 -5.163375 0.81041265 -1.182632 7.225545 -8.241494 -3.502095 1.9109693 8.910543 1.6871283 2.094852 4.05427 -4.0175266 5.308477 0.08726847 -2.2320979 -6.777488 -1.4535391 6.2972918 -0.41190618 -3.0170724 5.0482836 -1.3166859 2.7396288 1.0047626 1.9426883 0.55766857 4.066852 -1.390214 2.2418063 -2.8126605 -1.5316222 -3.280416 -3.9459813 0.69584644 9.363747 13.79035 7.577474 0.2649549 -6.0825114 -2.0973725 4.66433 3.5407643 -8.505615 1.0598489 -1.1876106 16.072596 -4.757201 -4.455804 -8.660004 -2.9132524 2.236123 -2.224981 6.330983 1.4637257 -3.9463317 -8.9793625 4.610229 4.364267 -10.0344 -8.985907 -2.901137 4.199448 3.8074822 -1.3795854 -3.4416416 -4.10595 7.539702 -4.328381 1.3960221 1.7565111 -0.34374332 8.068668 -10.906183 0.75151575 3.4354837 2.971481 8.5276375 3.4992614 -5.09936 -7.365257 -1.0928053 8.385916 -6.9028034 11.437669 5.760866 -1.4185674 4.4020257 7.7655005 0.5351787 -17.025856 8.552625 15.493451 6.2754493 1.0661491 -5.330134 5.1952324 7.8393087 -1.1652721 -0.69396776 1.6187263 5.3566017 6.6604204 -12.299359 -7.592481 8.429397 -5.502738 3.1846519 3.371528 -3.0112152 -7.555619 2.65513 -2.691874 -3.1374214 9.683509 3.0712457 -0.31933576 -7.4336624 -3.787632 -4.144964 -8.6216 -2.6862655 -0.07937126 -9.331422 15.668649 2.0693798 -5.057785 -4.0774827 -3.989536 -4.697557 13.305839 -4.1671906 5.2702274 -4.0445647 2.5397744 1.2671251 -6.4041953 4.4389706 9.551396 1.328685 -5.628271 -0.36186805 8.274779 -0.8596423 -6.8659 4.362621 -0.61157304 2.4351087 12.042898 -0.9914746 0.84234947 -5.6746407 -5.2947097 -3.3035655 3.8627574 -3.337684 -0.27294984 3.4728296 5.637327 -5.778299 1.7353052 3.87774 -0.8018451 4.048831 0.032875344 0.06496918 5.1209955 8.20927 -3.0814543 8.294437 2.7730494 4.751791 12.313816 1.82089 -4.7405243 -1.4360645 -7.5499988 1.0959584 9.525636 -8.037039 -10.246057 -4.8894587 -6.738413 -1.727868 6.748551 -4.0980544 3.5941086 -1.6320803 -0.5298286 9.9811535 2.748771 -4.508812 -0.10089878 5.729133 -3.7189047 5.409353 2.173538 -0.7024877 2.1228714 -7.9452786 -9.510093 6.411767 -3.1493144 -4.0400896 7.217704 5.601318 -9.1793165 1.1181732 4.5852394 8.168447 11.150347 -0.23830587 -10.355906 1.9597908 6.7986207 -9.536076 7.824062 -8.416636 -8.20332 -1.8872588 -3.5618076 4.8586965 -11.402997 -3.7777815 -0.33716542 0.5788373 4.7797194 2.933512 6.2387834 -0.08715434 2.4872231 10.420133 15.23106 -9.149192 -0.3012052 2.4389694 -4.1831856 -2.1485076 -12.204162 -5.6655416 -8.865974 5.9942727 2.931713 -5.5035067 -1.0528235 -3.4833677 3.4390929 -1.1675879 4.758352 -2.2553358 12.594763 -1.9310322 1.7415226 -12.446247 3.3091292 2.491193 2.6136692 7.896892	Cobimetinib(1+) is an organic cation obtained by protonation of the secondary amino group of cobimetinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cobimetinib.
11072436	-4.789343 10.784502 4.9983106 -3.6047778 -3.8297617 -26.977957 2.3066943 -1.1281852 13.112028 6.7595577 2.6539524 -7.0328383 -11.043532 4.8242846 4.6626515 -1.0409696 8.012097 -11.218185 -30.22888 15.963699 -8.607766 -24.156025 -16.139801 -8.360725 -9.049382 3.7725942 6.9634786 10.06479 1.336272 -10.691357 4.755656 -7.048157 2.1456356 13.571874 20.344908 3.601406 -7.7723656 14.359887 1.4336886 1.5597603 -14.337503 7.711661 1.3183479 -0.027963161 -6.0073476 -0.06015095 -1.3760145 11.105275 -5.6928067 26.554579 12.323216 -3.6200411 13.4087 5.2276316 17.848673 1.9268568 -2.580426 17.223944 -4.274745 -4.682997 9.315512 -11.191411 4.5397005 12.038858 -10.4508295 -0.4303522 10.290893 4.588167 -0.46639025 -8.305594 1.5042212 6.8648915 -17.16875 3.1754012 -0.9119371 -7.3649035 -21.090431 13.598122 1.8016105 4.9056854 -14.954721 -11.486215 -7.191843 5.5823174 9.526666 -6.8336296 11.376977 4.7812734 13.7596445 -1.8421757 -0.93312097 -0.93178076 -0.76134396 8.019035 -2.9038231 0.34735858 11.738044 2.4473276 -4.0208187 -5.751299 14.4216385 -2.2249339 -19.429474 -4.2260976 11.163162 2.5888944 -6.463751 3.8759027 1.2554227 9.808133 -10.508069 4.8578405 1.7882552 -2.2648299 20.202795 -13.11047 -6.352551 9.57099 13.749226 11.4923 9.120989 5.3757353 -15.362774 -5.1811557 11.620953 -22.464378 20.739017 15.182351 -15.572214 11.714722 0.6465392 10.169486 -22.32473 22.673847 28.98317 2.2446923 3.8628006 -3.8271134 28.209955 17.464 -9.887463 -1.6524965 3.922238 8.768308 28.578522 -16.259575 -10.27851 22.08864 -14.789733 1.7068291 6.6943326 7.290403 -16.470398 6.567354 4.466684 5.925953 25.850536 14.967705 26.674677 -6.9942946 -24.95057 -1.3378358 -13.42142 -1.9621218 5.6142564 -4.7279153 36.247063 9.53983 -17.225393 1.4327794 9.683781 14.924478 13.131894 -3.4594316 -5.9326797 0.8884485 24.580421 22.498657 -6.6603594 -4.622323 -12.565621 0.10659008 -15.323413 4.5564528 2.9378836 -1.8240337 1.6303389 -7.434049 7.5128703 0.54933965 12.009664 8.546079 5.4737115 5.4413743 2.457971 10.3601 7.529622 3.0633237 4.611333 2.001592 -0.2358129 0.17050017 7.931086 17.348904 7.39415 -1.8766503 1.4751859 -1.0877049 1.3611213 9.733639 6.0372396 -2.756072 -8.594127 -3.1269882 -3.3978953 11.181079 -5.6681275 -1.616205 9.177476 -5.630186 -0.92166054 2.2575147 -4.040535 15.512821 -10.734911 -10.716682 -11.967492 8.954261 1.4258975 9.983491 0.9821747 4.3440375 0.76717776 0.61021423 0.14068645 0.04506348 11.437213 0.24845801 -20.481026 -11.630209 -1.5869746 0.253206 -1.4734449 -4.0114636 11.813529 0.5643821 0.23317821 -7.4784737 -6.0383773 -1.4622937 8.452898 5.1624975 -7.74931 8.911916 6.5059276 8.300477 2.5889432 -17.151073 -6.815552 4.837188 -8.054511 -10.29509 3.0025432 -1.2125995 2.3577793 -4.424839 9.961099 7.653491 15.7901325 -6.417066 2.6665096 1.8892528 -0.8897439 3.015958 20.565825 18.756662 -4.229826 -8.70431 7.7776546 8.555117 -2.2145395 0.19031563 4.71555 1.4923377 13.951925 -11.740034 -8.320491 -2.1386557 16.233416 3.4131527 11.589498 -12.649991 26.205702 -5.3531384 2.6257346 -25.243128 -4.6323023 -5.3783207 13.159354 7.8895617	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc is a linear amino trisaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-D-galactosamine. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
86289222	-6.5177035 30.991623 11.525842 -6.1078606 -1.7364881 -60.975388 3.722276 2.0130618 31.735577 13.00739 2.453031 -14.8673115 -30.035639 18.095407 12.057776 -5.750146 17.006767 -21.557629 -75.148476 37.48866 -21.771286 -46.964104 -36.520718 -17.442154 -26.7666 9.156578 8.761216 22.964735 2.4377887 -19.315645 9.727825 -11.156976 5.575244 28.134062 52.319622 2.5217555 -14.975676 35.00876 1.3467742 0.056966998 -33.834774 13.431441 -4.825062 -1.5477086 -13.806929 -1.2088168 -3.9034784 23.430502 -7.6738496 61.129684 23.96693 -9.802824 28.62918 6.4162006 41.12792 1.9524379 -7.409651 32.082302 -13.482676 -11.023817 13.483777 -24.5531 8.708127 27.115055 -19.072618 -2.562604 19.025305 11.342492 0.32770282 -17.66439 0.4480856 16.97693 -33.05233 12.550299 -0.54375625 -15.639596 -48.592014 36.533676 0.62668115 12.212087 -31.551815 -22.039116 -13.212095 10.740173 18.944096 -11.558386 28.684162 11.350585 32.47131 -9.796607 -2.860064 -3.8330774 -3.092635 9.579439 -7.550006 -7.914208 24.091982 5.104145 -0.1162086 -8.739907 32.50105 -1.501634 -41.403587 -6.3823366 25.824005 9.8265915 -6.117109 6.947886 4.6507225 18.569279 -23.692156 13.653778 7.832689 -4.997828 47.488438 -27.42292 -17.373486 15.715662 31.470823 23.991041 25.123413 13.933535 -41.84081 -9.241886 20.4804 -57.540348 48.84809 30.7066 -36.358772 25.140585 3.092745 12.969067 -41.570827 50.40952 67.36748 10.198791 14.496349 -8.074085 53.956394 39.944954 -24.308685 -2.700613 9.815573 17.733656 66.023834 -32.020523 -22.434855 52.773327 -37.942764 6.831888 24.506731 15.96843 -32.259827 11.388429 0.509653 20.229113 60.03562 36.463013 58.1612 -14.887976 -53.71773 -0.4317799 -30.317379 -2.3580523 17.016768 -9.433455 85.33034 19.497204 -34.080296 1.4103496 23.326817 33.328312 26.260363 -11.064558 -12.061158 1.7821239 47.750576 42.678425 -12.76544 -9.0176735 -31.06284 2.332199 -32.80803 3.5813727 8.691956 -6.695981 10.32944 -19.895493 15.052917 0.23175678 22.697603 21.445265 8.641863 16.919323 2.6800554 23.170942 11.942033 4.6727366 6.1427894 5.964745 0.4444134 -3.2020636 20.565653 42.7428 20.173765 -2.7206278 -5.142741 -0.76577884 -0.2054643 25.893305 10.136455 -7.872969 -22.894392 -11.847963 -12.5293 24.314297 -8.539201 0.67607915 18.762032 -14.681904 -6.4746437 -2.6989093 -2.4262915 32.88 -21.166578 -29.560732 -29.003782 14.749779 9.0012665 17.307642 0.76872945 10.943571 5.270496 2.289364 -1.9579829 1.9004238 33.853954 -0.25245208 -43.182915 -22.78515 -6.52811 -2.648824 -1.1003299 -7.780278 31.0926 3.019435 0.54320204 -19.986984 -8.748466 -4.98285 16.139359 10.030777 -16.686571 18.43645 18.344435 20.98215 2.5167487 -46.153454 -16.781662 12.881146 -20.460598 -21.075932 9.459168 -4.194086 11.228249 -13.90629 22.688354 14.029807 30.740892 -11.658865 4.1377077 4.9257126 -0.157703 -1.1989108 49.583282 45.64533 -7.2097645 -24.579115 18.514631 18.730942 1.9169257 -8.463947 5.60349 2.2626178 32.685894 -28.842033 -20.229727 -8.74303 36.84165 7.241754 17.739666 -23.82596 55.953926 -10.431503 10.390567 -49.7979 -11.182485 -12.702577 27.605345 15.417687	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo is a branched oligosaccharide phosphate comprising a D-galactose residue, two N-acetyl-D-glucosamine residues, a D-glucose residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the lgtB mutant of the core oligosaccharide of Neisseria meningitidis.
19188	-0.7951182 3.000968 -0.8215562 -2.0476468 0.46109033 -3.804535 -3.0867965 1.6857196 -2.9311376 1.1535119 1.9158393 -2.224649 0.057469815 1.4942476 1.5354488 -1.4531138 1.0089723 0.21628836 -5.013605 2.5354605 -2.2807314 -0.9488603 -0.3864594 -3.6345658 -0.5301003 -0.33025506 -0.49191236 3.6917157 -1.7710336 -3.1714196 -1.7137206 -0.32224542 1.2385874 1.6719221 -0.63684636 3.1777775 1.1349521 2.5495586 -0.579022 1.1971583 -3.0502145 2.5963004 1.3523073 -1.5854893 -2.3524704 -1.2448556 3.0124152 -1.5948489 -0.7018916 1.3737456 3.5978427 0.8744875 1.6262615 1.4887526 -0.89149296 -0.5120835 -1.0861517 -2.1665053 -2.6667118 -0.4587618 0.31837475 -0.7692699 -0.024792612 1.8687563 -0.7054695 1.3495631 -0.42895174 -1.120193 0.21725658 1.6982656 0.7604977 2.5377114 -1.5727127 1.2304337 -0.9036058 -1.0035354 -2.2238348 2.8325276 1.196368 3.273863 1.076293 -2.135874 0.39076313 0.30719894 -1.3019037 -1.6227583 0.52003556 -0.42923293 4.086945 -0.30663437 -1.0551847 -3.1069891 0.58544964 1.4448605 1.0582399 0.9646947 -0.38495645 -1.0251737 -2.7252765 -0.32426623 -1.365357 -1.1476994 -2.570118 -2.3280482 0.13469057 0.88077706 -0.6904409 -2.8625464 0.4476768 1.512055 -0.28990835 -2.9198456 -3.2071767 -0.95347464 2.0316684 -1.7721457 1.886673 1.4369471 -0.6618602 2.2150004 0.43268332 -0.40507394 -2.8086288 -0.63626623 3.4329264 -3.8014386 2.3556068 3.1588326 0.36725202 -0.08509243 3.1935089 -0.057177514 -3.0482697 1.5023186 2.8681524 2.1190293 -1.3813045 -1.7650945 1.5666096 1.3429018 -1.3405918 0.2391429 -0.46161547 2.0011704 5.8980794 -4.9577246 -0.90764505 1.0160539 -2.0483012 1.7013451 4.7720947 -2.7924416 -5.164108 0.63438743 -0.16807282 0.8007299 2.446246 0.67143786 2.515067 -3.2537715 -2.706451 -0.24188794 -2.2246716 -1.3956065 1.8929585 -1.8392369 6.2109976 2.3609405 -2.1939795 -1.0738319 0.37192032 -0.7142391 3.5021298 -0.25369653 1.9172432 -2.1933172 3.1998408 0.47152916 -3.7210658 -1.0732411 3.9252067 0.18293543 -3.5283709 -0.02675385 2.530821 1.4533958 -3.4409754 1.3812052 -1.4548004 0.73835516 3.8111343 -0.60165894 0.32392943 -1.9153336 -2.6216488 -1.1520598 2.3326116 0.9521158 -0.37694195 -0.66328543 -1.5946519 -3.79882 0.5268096 2.1705768 0.045295987 -0.1513364 0.22897315 -0.24555883 2.61757 1.9972985 -0.52545035 3.0419798 0.8793939 -0.2915093 3.811374 0.030816257 -2.809381 0.44254956 1.2450769 -1.3276143 1.1746145 -2.2369056 -3.741779 -0.68085 -4.6109123 0.5650493 2.5534823 0.70515174 -0.6353468 -0.8011156 0.9918802 3.8109217 0.253091 -1.2652283 -1.5636917 0.14757681 -0.2381745 -0.24295056 -0.80098975 -1.1917775 0.17794865 -1.1141255 -1.3434545 0.3808432 -0.21966586 -2.3690834 1.4372509 -0.30979455 -2.2463102 1.2847403 1.3106437 2.5125601 1.3177917 -1.2602415 -2.317086 -0.39667338 1.8890411 -2.3025317 -0.23954414 -2.7464275 -0.48432052 -2.0495298 -2.414169 0.65249187 -2.3358693 -0.91530037 -1.1981317 -0.15139341 -0.055378832 0.8437815 0.4462234 -0.51150024 1.9714878 3.3232338 5.5508 -0.73331654 -0.09265266 0.8368445 -0.50322163 -0.44537884 -3.3231535 -3.7036505 -2.1100905 2.043623 1.8563454 -1.1035025 2.9812903 -0.74951226 2.9218023 -0.29774857 2.4330313 0.3340634 3.923648 -1.4048613 1.148126 -2.3090363 0.14558192 0.42937982 1.7521353 3.1266825	Phenoxyacetic acid is a monocarboxylic acid that is the O-phenyl derivative of glycolic acid. A metabolite of 2-phenoxyethanol, it is used in the manufacture of pharmaceuticals, pesticides, fungicides and dyes. It has a role as a human xenobiotic metabolite, an Aspergillus metabolite, a plant growth retardant and an allergen. It is a monocarboxylic acid and an aromatic ether. It derives from a glycolic acid. It is a conjugate acid of a phenoxyacetate.
72281	-1.6205308 4.189032 -2.5499434 -1.8877202 0.36031142 -8.599663 -4.8322363 0.5011414 -0.9842496 1.6412264 7.378121 -7.2359557 1.3028951 11.750106 6.333348 0.56255126 5.7367735 1.1973145 -10.950847 5.879368 -2.2599528 -6.1864614 0.29192162 -5.3467736 0.62114096 0.39078158 -0.08360511 9.473429 -1.8703651 -1.2308288 0.938902 -1.7035365 4.7095985 5.246059 0.94087756 2.788344 1.0319943 1.8871634 -0.74275756 -3.7777872 -1.9332789 3.0858932 0.7624144 -6.339738 2.6055949 -5.416778 7.883302 -5.1594977 2.0896664 6.3923516 5.8405514 -0.9609544 3.703977 3.2907681 -1.4767711 3.4909425 -6.8303146 -3.1380124 -3.123815 -1.4477565 -2.7951376 -1.8774427 -3.845396 3.0560474 -0.32119823 -3.602661 1.9179559 2.983697 -1.369587 3.8370576 3.4168699 -0.021037415 0.43101132 1.0325968 -0.70957917 -4.7104297 -7.8463883 10.657596 8.186045 6.607078 1.3184627 -4.6203375 -0.17134368 -0.46997505 1.0591153 -2.3758526 -1.767622 -5.347975 10.344442 -4.0641475 -1.2924165 -5.721834 -0.8865414 0.5118927 1.4370378 2.6775596 1.7381481 1.1535603 -4.3552585 -0.50233006 0.681154 -9.323959 -8.274391 -2.3311653 5.9636025 2.9320745 -1.6943212 -5.509959 2.2108035 -0.6724244 -4.358776 -2.6289105 -2.4789042 -1.1029673 8.380421 -4.696559 1.5345379 -2.456966 2.3227358 6.3965607 4.560128 0.3861747 -4.866007 -2.0299304 9.04688 -8.232031 5.9196067 4.9957757 -4.920608 3.229042 2.116047 1.1616889 -8.54401 -0.4088777 11.263354 6.2047935 -0.5966671 -2.1070876 3.2132075 8.512517 -3.4981925 -1.5891097 -1.6260227 4.7366714 8.76724 -6.5281487 -2.509464 0.3316146 -6.8407583 2.1692755 7.912297 -2.9802184 -14.23283 3.2749648 -2.948095 2.300522 6.6886134 0.13149466 -1.2706876 -8.420886 -3.9013276 0.87328714 -1.505755 -3.2186782 6.9645123 -2.979788 10.838778 4.966752 -3.1860886 -6.4481173 -1.2816999 2.1868885 6.3103437 -2.383715 1.4503547 -1.87004 3.0146835 2.0261204 -3.4581654 5.082295 3.7019095 -1.4813397 -9.611953 -3.974451 3.744629 -2.5723276 -4.9951863 2.0239463 0.18130663 2.0622585 2.678381 -1.4120871 1.8334849 0.5165509 -6.9259706 -0.18168128 5.3562255 -3.306313 -0.9525009 -0.7867126 3.1645474 -8.379859 3.228326 4.1420245 0.61576605 0.046732895 -2.244563 -2.1907966 4.7323275 2.1395166 -0.77096665 5.5087876 0.08686033 -3.11764 3.6727734 1.2175606 -0.14786959 3.4409087 -0.96731174 -3.140978 4.178265 -8.705856 -5.015272 -0.5761892 -5.5998135 -3.14402 5.276522 -2.5573394 0.6768981 -4.0287666 4.957179 8.062727 3.7616599 -2.030579 -3.7598643 -0.076576285 -3.107547 1.2308499 -0.020338256 -4.5587316 -0.117528304 -6.324672 -6.086152 -0.17613585 1.6227881 -2.0682724 2.1920314 -0.3757686 -1.6340783 0.07331316 1.8927139 7.7012563 2.603047 1.6490836 -3.614088 -0.43235362 3.048198 -6.2136655 0.06094472 -4.426373 -1.7326136 -5.7075477 -5.3627586 3.198118 -8.009801 0.07561241 -0.199846 0.7274226 0.7320285 4.737649 3.2815979 -3.4969397 0.38719743 9.82864 8.447852 -2.5395205 4.5821347 5.025391 2.2564964 -0.5055807 -11.359928 -6.5045652 -5.9994054 7.1070385 6.5842648 -6.275842 2.215603 -0.71485597 9.030058 1.3797556 -0.3186297 0.30095175 8.162281 -1.3022686 1.8040932 -5.7416506 3.3387113 -4.2036734 2.3111887 5.804541	Hesperetin is a trihydroxyflavanone having the three hydroxy gropus located at the 3'-, 5- and 7-positions and an additional methoxy substituent at the 4'-position. It has a role as an antioxidant, an antineoplastic agent and a plant metabolite. It is a monomethoxyflavanone, a trihydroxyflavanone, a member of 3'-hydroxyflavanones and a member of 4'-methoxyflavanones. It is a conjugate acid of a hesperetin(1-).
135869618	-0.35653085 6.0433884 -8.223884 -21.875357 -13.182258 -5.595682 -10.435127 9.219673 -7.930029 16.27506 17.01511 -15.457666 16.437593 15.199505 9.63211 -17.29914 12.964595 3.0755882 -31.530554 -13.479532 3.817727 -13.139774 -7.713471 -22.12335 -7.9566627 -4.293901 6.6821814 40.095654 -12.791264 -15.566146 -3.3180616 -1.0214956 6.256455 6.6127906 20.933334 13.769751 -2.1709962 10.970003 1.6090434 -0.3218256 15.377693 -8.878808 -0.41071877 -20.723692 -17.204046 5.043943 1.376292 2.0275967 -1.4451979 12.905789 17.882248 -8.292519 18.966112 22.944609 10.011613 -5.740194 -8.053097 -9.548516 -2.106524 -14.979372 9.549104 -14.553175 -2.618021 24.711525 -10.241012 7.5698266 7.49906 -3.8261895 16.521065 2.6289225 13.214545 7.935487 -25.314358 3.7038863 -8.214158 -0.14457732 -16.66651 10.674636 14.38073 -4.735557 -14.364903 -1.0979738 -5.3651576 12.272067 4.807563 0.7187313 1.9962978 -8.223546 19.061655 -8.679742 -4.7857323 7.8642297 22.232018 2.412402 -0.37227917 1.671313 13.751903 2.5204413 7.203147 -2.5105705 5.530628 -7.4251375 -20.76379 -11.075332 -7.717977 11.329496 -0.82184845 -6.293889 12.898086 8.61327 -9.230382 5.1482644 -28.050682 -5.739102 -5.61196 -8.926686 -9.415974 6.6531405 13.405151 29.619474 21.921974 2.7441928 19.232588 8.501866 5.9128613 -36.81223 21.580942 18.98636 -5.211718 20.666441 16.52491 -6.681544 -22.871058 10.799158 24.885256 -3.6586416 -2.1659658 8.591814 42.412888 25.592585 -19.488546 -0.5728061 -7.1037345 16.468279 14.977183 -52.974365 -8.500522 5.818536 -32.595547 4.0742583 -10.820224 -2.5857046 -42.256332 17.081915 8.316503 -5.232622 15.15403 27.04606 33.917637 -17.876326 -32.8947 11.604192 -5.235658 -21.915802 10.285376 -3.1953585 5.130411 26.012297 -15.222038 4.334237 8.43067 22.527464 -1.9191157 8.132043 -14.410032 -7.793304 27.30269 20.72998 -14.342945 -11.495381 2.2921169 -0.04189021 -19.495558 -4.476482 19.263128 4.4180326 -15.769246 7.0087023 1.2464912 6.068912 0.8654953 30.037489 10.523272 -9.8973 1.1141584 2.770771 17.457798 -0.19953142 6.7295456 10.674888 -1.9923242 -2.404606 10.838359 12.706298 -4.0222588 -5.037498 6.176294 -11.697336 8.862095 0.70120716 -14.116445 13.729915 3.2984524 -20.514332 12.062385 -6.868294 6.790024 -0.52988195 17.879753 -4.916946 0.25717586 18.37255 -16.468088 11.382622 -32.21356 13.20932 -3.4231708 3.8900356 -0.4420662 2.6220002 5.4410634 8.123543 -8.626087 -17.430346 8.911366 3.5432668 7.659618 -13.172197 -8.591848 -19.665577 -5.2545185 5.866497 -3.123154 -9.267733 -6.0565977 6.653102 2.1607516 -0.6999608 -8.866356 19.184591 8.408267 -0.7796142 1.9061549 2.956033 3.9081047 -7.8501015 14.82306 -14.834927 -5.8230014 -8.912862 -4.181373 -28.675722 -13.415907 3.094061 -0.81742793 18.5523 11.058972 9.039225 9.225107 -4.799571 -10.559504 -7.3017726 10.3659115 13.898986 0.95293736 15.851658 1.1244838 6.757505 11.850935 -3.575563 -30.852047 20.995638 -17.588852 -1.9396515 18.244795 -4.8022327 -2.7561195 -2.893845 28.182598 17.990257 18.059202 10.349159 16.292736 5.752636 -0.82613343 -16.91752 8.620855 10.274326 6.079711 8.823094	3-demethylubiquinone-10 is a polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-decaprenyl group at position 6. It has a role as a human metabolite. It is a polyprenylbenzoquinone and a member of monohydroxy-1,4-benzoquinones.
46878459	-0.51315284 4.8638678 0.40023035 -2.479568 -3.2112691 -6.712681 -2.5941813 1.8623354 -2.5765939 1.5879741 3.8097336 -4.3691297 -1.249041 1.6486275 -0.485875 -1.284408 -0.08183798 -0.6380465 -7.7602525 2.530655 -5.3310003 -4.619446 -1.6340332 -3.4687579 -2.8505692 1.8900764 2.3672621 3.7928596 -1.6576037 -4.810581 -0.29594016 -4.1686482 -1.1479665 3.5201018 4.30851 3.5675013 -0.41813445 3.0907037 -2.2555983 3.8607626 -2.713746 -1.4945134 -0.6893792 -0.45487016 -3.3597627 1.7599022 0.60782266 1.2313398 -2.2161899 3.4872012 4.492859 1.5407349 2.539165 1.8558418 2.6423771 0.85241467 1.710875 1.4252154 -1.621977 -1.5601628 0.8658529 -3.8176036 2.7906442 3.026203 -1.6807479 0.62919736 3.5178633 0.52434707 -0.02299536 -1.3604492 2.4342256 3.7501237 -3.0936146 0.292175 -3.2003565 0.16201526 -2.8789656 0.90785843 0.5591415 3.1332524 -3.3985763 -3.7273233 -0.08028937 1.7047229 1.7341831 -3.9524465 0.77659684 2.4582863 3.121265 0.5567372 -0.84654003 -1.3111873 -0.46118814 1.1588869 0.03517583 3.184228 0.07057601 0.1498723 -2.2128289 -0.08141499 2.9862833 -0.27275023 -3.0468283 -4.019626 -0.60491896 -2.2158313 -2.9090261 2.606719 0.3933229 0.122554764 -2.7859926 -2.7184029 -3.6077583 -0.27888447 1.858101 -0.95864326 -1.4577298 1.9616299 2.2424626 2.899522 2.8955283 1.1083609 -3.4124188 -0.5832229 0.68371093 -2.6593485 4.0016437 5.581664 -2.4905019 0.21835381 3.1718006 1.2818635 -2.9684315 1.137105 3.4793067 -2.0605938 -0.5899037 -1.5050768 6.7006555 -0.018165484 -1.2525898 -0.8941408 -0.008063823 3.9947352 4.9374204 -4.8972588 -0.00082978606 2.2013533 -0.53155416 -0.23216882 0.7948271 -0.1640145 -5.7445903 0.39886597 1.5193506 0.8854858 3.3737547 2.5727491 3.8308465 -0.9162632 -4.292641 2.1039 -0.049827725 -3.2020867 1.8885041 -1.1409518 4.4203224 0.18689658 -0.8703306 1.8275068 -0.7087285 5.0818458 1.3036865 -1.2657099 -1.7792207 0.8471384 5.4561367 4.1082 -1.4844427 -5.835173 -0.06667629 -0.81329584 -4.65879 1.5011505 1.7918383 -0.15862387 -1.4617013 0.1832944 3.3255124 2.7266111 3.5376737 4.80003 1.1194787 -1.0639197 -0.4118019 1.9755709 2.1315558 1.4102077 0.104112014 -1.6607835 -1.7347484 0.9508592 2.180098 1.919635 2.7724829 0.18511209 -0.37429863 0.4785003 3.270915 0.7774539 2.616501 -0.66840637 0.38916606 0.3786196 -0.17518824 0.1666532 -1.3759832 -1.0573734 2.3664863 -1.3651199 -1.1142818 1.467377 -0.3720739 2.376712 -3.866655 0.15233272 -1.6198611 1.4332144 -3.7732775 3.179668 -0.18150237 1.4922996 -1.2735558 -0.041066527 3.5326042 -3.0160232 1.9432698 -1.0913626 -2.87046 -2.1292655 0.10555869 -0.551736 0.8298928 -2.0931695 4.9839373 0.9993049 -2.5330756 0.25231382 -1.9575032 1.8148161 3.9032044 1.8201003 0.16628015 4.015374 -0.22638024 -1.3629777 2.8693895 -1.1517603 -0.7189205 1.2677796 2.5699823 -2.8504155 0.28359586 -1.598363 -0.29001433 2.1303537 2.3804858 0.1420596 3.8946197 -2.2475176 0.72721833 -0.68114436 -1.4417264 1.062501 4.110839 3.905468 0.4088447 -1.4845445 0.3713739 -0.01691711 -2.3586433 1.2363381 -0.13480623 1.5215139 5.6357527 -0.08977616 -1.2377689 0.3200523 3.4262283 1.4215529 3.6166184 0.031720057 4.3699136 -5.022161 -1.6374496 -3.5813699 -2.7870772 0.61641645 3.223828 1.2971022	5-deoxy-D-glucuronate is conjugate base of 5-deoxy-D-glucuronic acid. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a 5-deoxy-D-glucuronic acid.
71581135	3.0622816 12.597085 3.4685879 -6.5583534 2.5282133 -16.847853 -0.9053457 6.440149 2.1524444 5.1418705 5.556582 -10.710904 -4.1243486 1.67379 0.038754836 -3.2960243 2.2873585 2.1240776 -22.457134 6.104078 -9.786181 -11.644604 -4.728704 -14.4839 -9.102826 8.645099 1.7680742 10.937004 -5.066427 -8.155132 1.452373 -4.640866 -0.2036191 10.833191 16.419462 5.649535 -5.4897513 18.379202 -1.626018 6.3038316 -9.466234 -5.9498415 -3.6658266 -4.448819 -13.229027 0.6661752 -2.2114153 6.841887 -1.5738883 16.102385 12.757388 3.0941713 10.355176 5.5276937 13.829979 -7.2551885 0.12868813 3.3305411 -3.0812354 -5.330007 1.3273731 -15.775616 4.2077236 16.755741 2.2322168 0.62786615 1.7382678 0.08093703 3.7014825 -4.364301 0.3989457 1.7573555 -11.135436 9.087487 -1.6093112 -1.2372639 -10.331201 12.215877 1.6677309 3.7371874 -10.246991 -6.803984 -1.6369339 7.65357 3.082249 -1.3788275 10.561797 5.9744053 16.830088 -8.16756 1.8214087 4.1392736 5.5700293 -0.16811594 -0.21809106 -1.5366529 8.8470955 -0.06363215 7.3845544 5.3816075 11.407843 5.5807743 -12.287686 -2.0270376 -4.2821765 4.857143 1.6678075 3.1295676 4.493662 11.390969 -9.003736 6.298068 -6.487622 -1.7675698 9.02576 -4.67684 -4.1747108 6.208511 11.55213 11.667855 16.183369 4.53976 -16.16966 -2.6375945 5.920158 -22.422462 15.34249 15.6956415 -5.1374803 12.081463 11.537191 -3.423409 -10.022793 11.24002 19.846176 -0.76315576 8.216885 1.2581085 21.320465 6.6535153 -9.9164505 0.8711934 0.81711566 6.135854 23.029995 -18.564035 -8.265178 19.3321 -15.020182 3.5739183 10.582995 2.4553545 -13.663282 4.1681514 -5.809401 7.5818315 17.518082 16.783087 24.479048 -4.5703106 -18.592884 3.426683 -11.752979 -7.27111 10.294043 -1.2587421 22.139982 11.638947 -11.056814 6.7174077 10.079904 15.842528 3.145421 -0.62453395 -3.5928538 -0.07935472 20.298286 10.704915 -12.088843 -11.906029 -4.2389975 1.6007079 -10.405965 1.4194432 8.525565 2.3672173 1.963474 -3.0173295 6.1077824 7.2060566 5.964479 16.910015 -0.28872806 1.1999254 -0.40714774 5.2077127 2.8869598 7.833995 3.1007206 1.5962757 -7.702285 -2.2032516 7.2828984 10.142664 5.4273767 -5.946457 -0.35376108 1.2307913 1.9891424 7.3077726 -1.695431 -1.3472404 1.2264564 -8.742531 -3.1415985 3.2036765 -8.665303 0.14231724 14.221615 -6.9331374 -5.351513 2.857415 -5.107669 9.965046 -19.9689 -4.6056914 -9.61433 2.4031415 -3.567457 7.5052032 2.0977192 4.8006196 -5.166369 -3.6735024 -0.8290465 0.39019147 18.517586 -0.40275213 -10.089643 -2.1864514 -2.5680168 -3.4913092 2.710515 -3.8431706 10.310095 3.6425962 0.92212534 -5.7854934 -3.2763379 5.6819897 7.601229 0.5226982 -3.813405 4.9038363 5.0346246 2.1701055 4.8656864 -16.274868 -9.373013 -0.2645257 -1.607667 -7.868577 1.2708331 -5.0604377 8.390135 -1.9903803 4.264144 -5.6341114 11.143723 -5.0632915 -4.510354 -1.6511484 1.9990993 -0.07400429 10.324043 20.002636 -5.9902153 -11.579008 10.624176 -0.5264171 -1.8660468 -4.796917 -4.0587263 -3.2164185 14.02297 -1.4479628 0.17172424 -4.830839 10.52176 5.889581 9.532607 -2.0968285 15.766348 -2.1752126 5.2100134 -14.635175 2.8261664 -2.1311057 9.394131 7.7266297	1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as stearoyl. It has a role as a human metabolite. It derives from an octadecanoic acid. It is a conjugate acid of a 1-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-).
25195448	-0.21251185 7.640277 -2.0644293 -7.3129644 -2.737879 -9.675317 0.49463925 2.3753297 -5.192127 1.0614802 1.5997564 -8.84761 0.102068424 -2.8448331 -5.0098386 -5.222562 0.27417076 1.1842085 -9.39592 6.3937063 -11.356936 -8.599567 -3.027804 -9.59123 -7.260511 5.9976277 5.6287093 5.220348 -4.4673333 -9.242909 -0.40425038 -4.9846034 0.8145039 13.392393 7.227689 6.155312 -4.672374 5.7395453 -4.324523 10.309211 -1.9395324 -0.57009834 -2.0363183 -0.865062 -14.09109 -1.0634944 1.2117319 4.5230894 -2.375574 6.3839855 7.3989553 4.0180273 3.58226 6.794071 5.7134914 -0.24018484 7.6099825 1.0978159 -0.85294116 -3.9424763 1.2487881 -6.39753 7.9003954 9.230864 -7.3846755 2.8349822 7.687327 8.380307 0.917756 -2.6242435 -1.3287946 11.6844845 -12.525204 -4.446051 -2.8284442 -6.06654 -9.32641 1.7880476 4.6210155 9.8785715 -7.2002764 -7.7964993 -3.643892 11.89507 7.068236 -4.217201 2.3957388 7.133418 12.459914 -3.5304844 -3.2485569 0.5506272 -0.87181747 7.91564 -5.2033653 6.9876547 2.1217763 -1.1145322 -4.5167937 2.9525635 4.6052513 -2.3454041 -7.2900543 -5.135309 3.2572293 -4.181896 -5.271129 -0.8899632 -3.2416627 13.872434 -8.322157 -6.556342 -11.028305 0.95482194 3.213391 -3.2527761 3.7244427 6.1996655 2.1657104 9.616047 7.0386257 -2.590285 -9.365144 -2.4648273 9.346172 -15.136653 19.429325 12.183428 0.42854646 9.366908 15.423255 -2.8408701 -11.282626 10.45182 13.701951 -3.1113636 0.40334207 0.47350872 16.632034 2.7449799 -4.5607233 -3.7484376 1.6298254 9.8230915 13.153539 -12.832872 -4.7161713 9.704767 -8.410378 -0.3913284 1.7416365 -1.519672 -9.4315605 3.2011003 -2.4282553 -3.810223 12.260072 6.412283 11.934007 -9.42807 -12.980738 0.91262114 -10.364453 -7.313271 1.3885379 -8.270494 16.198528 7.4791226 -7.3597264 0.22773832 -4.6716795 8.427759 5.9185653 2.608369 -1.5512168 -6.418169 14.8732195 16.032148 -12.493761 -12.226445 6.056875 -0.62860596 -6.472144 3.2122397 9.630466 1.090096 -3.7184317 5.039519 7.785517 7.468962 13.585221 12.791977 4.1107545 -6.8633585 -2.366845 -0.0703738 7.3976555 7.14282 1.7898039 -1.2672392 -5.4827 -5.8214455 5.5475645 9.688683 -1.2921714 -2.1593125 6.366031 2.7854385 3.9505346 4.355252 5.276821 0.31794652 4.135139 -2.2795596 7.392213 6.2432747 -9.463375 -2.0900164 2.5962362 -0.021325663 3.0851836 0.8026135 -6.2677135 1.9392952 -16.323118 -2.1570535 -3.5914857 3.508186 -9.771697 5.4459805 2.2001765 4.2445707 -9.028402 -5.3692393 4.5013666 3.4504926 7.9021444 0.60830885 -1.646195 0.050692663 5.037204 -1.3902332 -1.7883166 -0.6440486 2.3584456 -5.014052 1.3616562 -0.6349411 -5.7415767 2.4564672 13.964105 4.7485414 -4.2800374 5.6996417 -4.2705393 2.2876866 12.833989 -5.158685 1.0210792 -3.2394197 0.45159274 -9.639851 -6.5242834 1.3336446 0.033949763 0.06124705 3.9167378 3.1595702 10.901587 -5.028666 -3.3211443 0.09585933 2.8747113 6.0353303 9.268252 -1.3257372 -1.3689587 -1.1563729 -4.3017516 -5.330278 -8.72816 1.0944123 -1.5664661 4.7410865 10.414081 -1.2887433 -1.8383441 3.3597033 7.6254616 -1.1679368 13.487205 -5.3892217 10.979653 -5.6865897 -2.2127302 -13.297629 2.1784968 -0.3136295 7.262948 4.825283	Biotin-valyl-alanyl-aspartyl-fluoromethyl ketone is a cell permeable inhibitor for caspase proteases. It has a role as a protease inhibitor. It contains a biotinyl group.
57765038	2.159916 5.6147366 2.9969947 -7.644572 0.6259022 -6.229958 -4.2077217 4.403192 -6.4822197 3.8463705 7.745545 -8.209868 0.49205992 -1.5238516 -1.0050042 -2.7999768 -1.9232113 5.159828 -10.758035 0.2495378 -6.2006025 -3.9174654 -0.95383495 -11.812895 -2.923554 7.77027 1.4405652 8.19859 -4.8189144 -4.8608894 2.2455196 -6.117857 -2.1145837 5.2383695 8.722249 5.895658 -4.563212 11.620806 -2.580351 5.514908 -1.883804 -10.507173 -1.2427046 -1.6786945 -8.557322 0.93237567 -2.0504615 3.8192976 -1.5231426 7.392455 7.4084687 3.7050295 6.094884 4.405265 3.646721 -6.8418984 1.9833006 0.1886667 0.21362662 -4.070333 -1.6507142 -10.559187 1.7865646 11.911462 5.1298475 0.30468047 0.3361075 -1.3643949 2.4609656 -3.6050768 0.11884725 -0.97514796 -3.8354952 4.3992786 -2.5006628 1.6846104 -1.925776 6.242642 1.1587511 2.1858377 -6.715757 -0.9446542 1.6644458 7.6012917 2.1489186 -1.5251092 4.037284 2.4826937 11.628667 -4.5321956 3.0182385 4.3489256 4.8899193 -2.4515278 0.24251017 0.57849574 -0.128054 1.2753065 3.2842004 6.23212 5.831338 4.2620645 -5.1192703 -1.6047446 -6.3935847 4.2425466 0.5768786 3.8683913 3.5156062 7.0320067 -5.0147395 3.1136067 -7.8416076 -2.3592968 2.5994587 -1.4115502 -4.142735 4.561169 6.8901377 9.174823 11.745239 4.256543 -6.3759165 0.461146 4.3170853 -14.207936 7.06766 11.31412 -0.6680447 4.9262524 10.32 -5.533864 -3.8273644 3.1370904 6.905791 -3.3896744 4.0931993 1.6266867 13.029058 -0.7529844 -6.321614 1.2875792 2.6398191 5.877121 10.787322 -14.228135 -4.194592 10.324513 -7.6896057 1.0859989 2.3775353 0.04864891 -8.186939 3.0343454 -3.8583453 3.1410804 4.7716336 10.199425 13.299483 -0.68775916 -8.427504 3.2760987 -4.1452384 -7.321354 7.604341 1.4673251 5.8089414 7.4323907 -3.8395765 7.669778 2.595692 9.965753 -1.4889104 -0.7575081 -3.1096084 0.09874655 13.748667 5.257226 -10.890377 -12.841989 0.13103954 1.9424772 -5.7497115 1.2222965 6.914255 3.752759 -1.6446844 -0.44990963 6.170508 8.664341 2.7149296 12.929899 -3.0958307 -1.3650312 -0.26029518 3.0813067 1.2441231 5.64971 5.7359443 1.8182924 -3.8051145 0.36380857 3.3219256 2.3480895 3.47541 -6.63325 -0.15433651 -1.5093498 1.0503031 -0.11736828 -2.8075666 -0.5953829 4.6198716 -8.165757 -0.69044536 -0.57237154 -5.1354637 -1.6430501 8.082143 -4.563785 -3.0588222 5.910304 -3.0381284 4.7031913 -16.489319 2.036739 -6.4307413 -0.12695092 -6.2716312 8.723507 0.072920695 2.274738 -3.832082 -3.473475 2.6022806 -2.123704 9.499025 0.17825846 -5.553154 -0.42875588 -1.473867 -3.5920722 3.5408387 -3.5032158 4.613108 4.5404253 -0.75255245 -2.4241467 -5.1089334 8.65852 6.08488 0.025850177 -0.44856912 3.7231283 2.8442843 -4.482545 5.981421 -7.198908 -6.3878117 -2.7397032 2.005535 -4.8316693 -0.54786223 -4.3052025 5.5121245 0.86039305 3.7206266 -5.423994 8.6974325 -3.0035162 -4.3491387 -3.7501574 -1.4061189 1.2362461 2.381717 11.674296 -2.6903467 -2.8768396 6.779141 -4.187344 -4.6514926 0.5418862 -3.38478 -0.6592157 9.95623 4.0645437 -0.5594618 -0.20193172 7.362897 6.5046926 7.1314635 2.558173 6.1677737 -2.5838997 2.7262502 -7.0376577 3.3290687 -0.19016083 4.03893 3.8206708	C20 sphingosine(1+) is a cationic sphingoid that is the conjugate acid of C20 sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C20 sphingosine.
5477212	0.44083738 4.091997 -4.039815 -18.070503 -8.936109 -4.450782 -7.7570343 7.9730873 -8.217837 15.218548 12.35212 -10.029342 12.992158 5.714444 7.3183265 -13.646241 8.623997 1.7927109 -22.608143 -13.273896 2.6433868 -9.115865 -7.464364 -18.689856 -6.9920044 -1.9041928 6.3840976 31.612904 -9.793904 -12.662116 -2.8727143 -1.2265426 4.93446 3.8832006 18.224615 9.250963 -1.628238 9.380438 1.2251669 0.46192825 11.935883 -8.153197 0.25293624 -13.615985 -15.4164 6.9415107 -0.9632506 4.601093 -2.0068738 10.224586 12.734425 -6.91499 16.376778 16.661827 9.563097 -5.9941115 -6.303692 -5.319926 -1.2527572 -13.271648 9.723245 -12.474874 1.2339772 20.836506 -8.056503 7.148411 5.300288 -7.3122516 15.1995535 -0.6722946 10.032831 7.629033 -20.61855 4.1703124 -6.6719184 1.3391753 -11.574441 5.262952 8.141801 -10.035314 -11.911192 1.0339397 -5.641473 9.195665 4.402151 0.36865962 2.1690168 -5.2319083 13.125179 -4.716194 -2.1753845 7.3246875 18.827507 2.343531 0.6117353 -1.2046613 9.88109 1.3190727 6.632699 -3.0269976 5.702425 -1.8160268 -13.9043 -8.162871 -9.640007 10.146651 -1.8132704 -2.6424882 11.40278 8.295764 -6.2794933 5.930746 -21.746075 -4.351734 -6.79832 -8.678596 -9.338751 7.861844 10.864997 24.098417 17.458452 3.3320162 19.187555 8.566432 3.025446 -29.332907 16.167366 17.412 -3.7295275 16.638369 11.369578 -4.874857 -17.333443 11.084914 16.975117 -4.486491 -3.1032112 6.9490495 35.829773 17.34027 -15.113785 0.97378594 -1.755866 13.547412 11.05964 -45.373547 -6.197044 5.766447 -27.224432 4.0951967 -12.132167 -1.4625338 -29.15956 13.590037 8.313256 -4.56729 11.142468 23.239845 31.861929 -12.179829 -28.757717 7.97112 -3.762384 -18.744846 5.878117 -0.8471501 2.3521626 20.52108 -13.501065 5.9396496 7.7686706 19.949198 -3.21282 8.316151 -12.093406 -6.2141247 22.26629 17.773726 -12.703578 -12.338772 0.39158145 0.5890258 -15.320991 -1.5154431 17.030432 6.082542 -9.965498 1.7773457 0.7227545 5.3093004 1.055639 25.243948 8.1376505 -7.4710603 3.1056445 3.5294871 13.994292 1.9072224 5.87114 9.981131 -0.8140735 1.9582839 9.143174 9.712048 -3.035127 -6.158147 5.5823903 -8.438075 5.460088 0.3446633 -13.026656 7.969506 1.6704887 -19.45207 9.133441 -5.5791063 5.9787383 -2.913914 15.707528 -4.642887 0.27787232 19.575516 -14.279806 9.016872 -25.373297 13.242988 -7.571424 5.6965723 -1.1440212 6.208987 3.0197878 3.8545506 -8.984499 -12.378571 7.3037977 3.0596185 7.266758 -10.835811 -9.639563 -16.152756 -4.061276 7.6970778 0.32805318 -7.1983685 -5.1319213 8.220559 -0.37883642 0.027850054 -7.8820376 18.311958 6.6602473 -1.6452998 0.7814917 2.7556906 4.2098594 -7.4556446 11.505659 -11.691848 -7.0134163 -6.2048793 -3.9042723 -21.852308 -9.2783575 0.7628769 0.68596184 14.764249 8.630143 7.154009 9.58297 -5.357765 -10.408237 -5.9756784 7.7157826 8.19346 -0.34706113 15.101509 -1.4251935 3.3769217 8.970588 -0.9075918 -22.525007 21.234266 -12.311335 -4.455598 13.191753 -2.0943394 -3.288441 -3.2415032 21.684875 16.702913 16.602306 8.105559 11.014449 5.9878473 -0.9809066 -12.440029 5.706881 8.75089 5.846375 4.0519547	Solanesol is a nonaprenol that is hexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol substituted by 9 methyl groups at positions 3, 7, 11, 15, 19, 23, 27, 31 and 35 (the all-trans0stereoisomer). It has a role as a plant metabolite. It is a nonaprenol and a primary alcohol.
124079399	-2.8094494 6.041872 -4.9109416 -1.4375434 -5.8848667 -3.095901 -6.8071017 4.513162 -1.7210116 4.701301 6.685403 -6.185251 6.0392895 13.482938 4.829032 -2.697435 9.186613 2.8421054 -13.795156 4.1522927 -5.595303 -2.531855 -2.265465 -6.0419807 -4.369076 -3.7009356 -1.1512765 9.959174 -5.7015905 -6.644039 -2.9382968 -2.1196208 4.600784 6.573462 4.311448 5.1130724 4.6822753 1.2216375 -0.004400015 -0.017742924 -0.26118374 -0.21353403 4.2222753 -6.2695074 -3.750562 -1.9707608 7.9063168 -3.7193975 -1.268417 -1.1906885 8.80459 -2.115399 6.6878633 4.8714433 -3.068954 2.9763293 -4.809888 -4.8073463 -4.6956863 -2.91602 1.2392422 -0.5359455 -1.6850038 7.302765 -2.7313147 1.2101828 0.5305837 3.0618215 -0.6495974 1.2856213 0.8445177 4.8978944 -4.2856126 -1.2322152 -0.7238657 -1.1497009 -6.325178 7.4358516 10.145127 10.931914 2.945598 -1.8357986 4.8560843 7.7913322 -1.7127358 -1.7014546 3.7684958 -2.7831173 10.246798 -5.4230185 -3.8330348 -4.4918957 1.582239 0.94660187 -1.2623689 5.523318 0.38884398 1.392658 -7.060717 0.5398321 -1.9830884 -4.7982306 -6.378851 -1.0208951 4.8820777 0.10829985 2.5268862 -3.5659432 -0.252202 5.8601437 -2.713956 -6.0268126 -5.8636727 -6.2861466 4.2039433 -1.4862673 1.3915665 -1.2767247 4.8907776 8.390868 0.88855267 -3.0538096 -7.259584 -1.0842127 7.8447056 -9.243365 8.17243 4.368657 3.0698268 6.5179515 5.88812 -4.832869 -11.540715 0.24690838 12.226762 3.3563871 1.1114272 -3.1505103 6.341493 10.105534 -3.9436584 -0.9504834 2.3668814 6.8098845 11.780213 -7.871521 -6.162764 5.206298 -8.412118 0.81926274 6.40015 -4.5526814 -19.287998 3.3336391 -0.3920874 -2.9235322 2.883044 3.1184866 1.9280223 -8.103374 2.0861547 4.0597987 -9.584001 -2.3523178 2.3627696 -5.9851513 12.740263 5.998879 -4.12778 -5.3211164 -3.1052883 0.55196756 6.8679295 -4.0973945 4.635583 -4.797907 3.8902678 1.6391943 -1.3111507 5.6879253 6.610217 -2.9473586 -4.66963 -4.327282 7.1462393 -5.589679 -12.361633 7.5731664 -1.7295458 -0.796795 13.70146 2.6078691 1.2152616 -3.8616524 -1.6877773 1.7462606 6.1308 -5.7162185 1.0962117 0.16248143 4.9757104 -11.016119 4.3561163 2.587872 -2.4595213 4.633274 2.6327069 -8.546694 8.820942 3.9343088 3.6062572 12.242988 4.0871515 3.2589152 9.240388 0.5781537 -1.0263106 4.6468678 -0.4176951 0.8786945 5.9777737 -12.66741 -5.2797728 -3.5048401 -12.222084 -2.1085227 5.3020797 -7.1686096 3.4232728 -4.946401 0.8390216 10.028419 7.3651204 -3.867121 -0.55661535 -1.9266763 -1.362821 0.9565432 2.4671633 -4.5261893 1.0558327 -9.557627 -6.7517233 -1.0553037 -2.1693695 -1.736213 5.43896 1.1443505 -6.2498937 1.7513196 6.7027025 9.334988 5.5925612 0.96392334 -4.6199636 1.3469907 5.5102882 -7.632664 -0.19508089 -6.11431 -2.4433396 -2.202468 -11.331961 0.8782555 -10.616504 -1.5254425 2.2067313 1.2638469 3.6072853 4.0190954 2.1896977 -3.0677347 -0.5570137 13.057752 8.986317 -7.6055017 4.697337 10.272206 -1.8347974 -6.692091 -12.816304 -6.767874 -11.323551 7.6078353 6.690217 -5.983054 -3.2954865 -0.0031929724 6.8488026 2.313662 3.756773 1.7148333 11.630417 -3.1090155 1.9505906 -4.243783 3.9769948 2.7504115 1.9156445 3.0630178	Glandicoline B is an indole alkaloid with a tetracyclic skeleton that is isolated from Penicillium chrysogenum. It has a role as a mycotoxin and an antibacterial agent. It is an enol, an indole alkaloid, a member of imidazoles, a lactam, an organic heterotetracyclic compound and an olefinic compound.
5145950	-1.3086785 5.507969 -2.1581626 -5.7505593 3.0895872 -7.6074305 -12.167075 4.3548527 -2.7841759 2.8190584 10.528037 -13.605921 -2.8185427 11.87262 4.8762197 -3.0761597 6.340783 0.13820095 -16.02115 8.49985 -9.084887 -4.4617887 -4.0459485 -12.368373 -1.9601167 2.6970153 0.01194647 15.77435 -7.581155 -6.6204243 0.704301 -2.4788547 3.7419767 11.043995 1.2260578 6.609122 -0.2635095 8.435668 -1.06769 -1.7796168 -6.078992 0.6987822 3.140825 -5.3930445 -3.4641287 -5.0217724 10.124215 -8.799881 0.34705776 7.971101 7.7301497 -0.11275643 7.8236213 4.2433996 -1.3428272 2.8158572 -4.5435753 -3.1579804 -6.8093457 -4.8308096 0.67738026 -4.1318264 -2.0875144 7.164494 -2.1696332 -2.3258636 2.7745943 1.3878406 2.3622358 5.820723 2.814468 1.6676852 -3.6896977 0.82648945 -3.9559753 -4.2845244 -6.7581825 14.692198 12.850818 13.508198 -1.4915094 -7.7949185 -1.5602338 4.2341256 3.4575129 -4.6874213 -2.3406105 0.20029315 18.503155 -5.515769 -3.7190032 -4.3265944 -0.784962 2.002835 0.320826 3.9864135 1.7657725 -1.9414971 -5.02624 4.1312823 -1.7577177 -6.021467 -11.492805 -1.1634942 2.2808735 3.9418054 -0.39749837 -10.243035 1.2287556 8.729624 -8.21794 -3.4545097 -6.5762 -1.6221896 10.284758 -3.7642894 2.7292597 2.9289722 1.0773476 11.106259 6.9464693 -2.7026796 -7.7077985 -1.6877154 9.683957 -12.701193 14.614022 7.804846 -1.953468 6.452808 9.859248 -2.817771 -12.673532 9.117525 11.654822 3.856506 1.0682329 -0.5634436 8.005481 8.755426 -6.6315045 -2.342258 -1.3238438 3.4442286 12.301628 -12.252431 -6.263753 8.238202 -8.762789 3.3953576 9.893863 -3.9066494 -9.510398 0.18679868 -2.3824222 3.200607 9.89734 2.881042 7.1176977 -8.431833 -9.37239 -2.6304867 -10.850597 -4.3047547 8.26531 -9.868286 14.861387 8.133354 -6.764158 -2.6498408 0.8031391 0.4361304 9.552316 -3.1301556 3.2656853 -3.5920842 6.1179876 6.096889 -9.09479 -3.0490632 7.5660458 3.825315 -7.2715893 -3.273258 9.414439 1.7408575 -4.924595 5.5035896 1.1189173 5.401825 9.689853 1.5371987 3.2918108 -0.8549105 -6.989179 -2.8003814 1.4330184 -1.1419802 0.7207957 -1.0269444 0.28971618 -10.257159 4.910428 5.9275446 0.45042476 3.018308 -1.4630679 -0.76966554 4.5823345 6.5274634 -5.858549 5.962961 2.551519 -0.9471492 8.095818 1.3080508 -3.2007387 0.46693242 -3.5353136 -1.2276418 7.1322746 -9.73676 -12.356569 -1.8862684 -10.396134 -3.4257042 5.7077637 -3.9510162 0.35862732 -2.048596 1.3300588 11.498406 -0.21091768 -4.6939573 -1.3155643 4.6335506 4.302576 1.6617105 0.26862407 -0.097690195 1.4039526 -7.523883 -4.156453 1.0116699 -2.8782325 -2.8769147 9.3039055 0.61731994 -5.9177585 1.7803613 5.0520234 6.8311167 9.649505 -0.37795267 -9.615935 0.40572512 5.8930745 -8.973563 1.405854 -10.552927 0.6300415 -6.658709 -5.3074923 5.456757 -6.218171 -2.4529214 -3.246301 1.7728288 3.5541565 6.1193895 0.42793113 -5.431275 2.169494 11.37957 17.61566 -6.9644923 0.26462543 0.71625096 -0.19377139 -3.2874289 -14.03034 -9.005404 -8.488019 6.3788476 10.890506 -5.7088075 6.0918636 -1.8603594 9.362612 -1.9735802 6.3199205 -0.0134748705 12.395481 -5.397274 4.868927 -8.69303 1.1578453 0.8326566 0.7444728 8.975339	RS 39604 is an aromatic ether that is the 3,5-dimethoxybenzyl derivative of N-(2-{4-[3-(4-amino-5-chloro-2-hydroxyphenyl)-3-oxopropyl]piperidin-1-yl}ethyl)methanesulfonamide. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has a role as a serotonergic antagonist. It is a member of piperidines, an aromatic ether, a sulfonamide, an aromatic ketone and a member of monochlorobenzenes.
50895	-4.012115 6.86697 -2.2827597 -2.93979 2.6907854 -6.8145065 -9.569111 0.40199566 -2.8803723 0.79822373 8.463986 -6.320424 -0.37765497 9.400938 0.61862415 1.5318629 3.0309505 -2.5522027 -13.949793 7.4864655 -11.686294 -1.5159789 2.2407212 -8.462874 -4.870347 -1.179272 -0.16103046 8.202747 -0.0025714897 -2.659757 -1.3962678 0.8595777 5.678139 7.3757496 -1.0784142 5.1362753 7.488971 2.4733324 -0.704636 -0.8486947 -5.116493 1.4760635 -1.4217552 -6.052713 -5.0415087 -6.2060833 8.184681 -5.4166756 0.95471984 2.8723485 7.5106006 4.4984612 5.971833 1.0077437 0.7042722 2.3531747 -1.5189592 -4.7097836 -6.144809 -3.1207864 0.13261022 -0.36862123 0.8648459 3.2879298 -1.1392591 2.4595082 3.349994 0.10506819 2.5672307 3.6689377 -1.4192573 6.52898 -1.7009976 1.285162 -5.5456524 -1.4313183 -3.9849768 5.649902 8.955484 4.73761 5.5138464 -2.9757514 0.21737833 -1.3105502 1.1212602 -4.200261 0.5916749 1.5322214 11.693888 -0.06475592 -7.02294 -11.396312 1.4264812 2.4709578 1.2069008 2.5215685 3.7895927 0.14261305 -6.2320833 2.817102 2.5070717 -2.031613 -2.7112966 -2.6609652 -0.7053304 3.2428317 -0.32855707 -0.3234996 0.31522498 4.881464 -4.389422 -5.820473 -3.3526978 -3.3738189 0.9434525 -4.249627 -0.8380557 3.5726976 0.94031036 3.0621927 5.0670695 -5.496477 -7.921064 -3.4986079 5.1759653 -7.022382 10.612086 7.8513083 -0.27036807 2.1785774 5.7218504 -2.5393414 -11.498048 6.563207 8.227697 6.6226597 -2.2657282 -5.588594 4.027043 3.2150037 -1.8808672 1.7111254 2.2066073 6.260469 11.917881 -14.037711 -3.7441392 4.9563603 -7.800181 2.7198753 6.005807 -6.3338532 -8.97173 4.474523 -0.2996728 -0.98671 6.470862 3.3997645 1.6271404 -5.9595423 0.12521653 -1.0007464 -4.777465 -2.4014359 0.6202782 -5.620445 14.004522 2.914062 -4.4449635 -4.037946 -1.8781533 -0.6340868 10.187912 -2.1582344 6.704248 -8.3088455 8.057282 -1.316799 -5.518869 0.6756269 8.406666 1.138053 -4.235973 -2.8288345 8.912138 1.1620126 -8.961227 3.4057128 1.1443033 1.8545803 13.367901 1.029167 0.68804485 -6.973013 -2.9980998 -3.9516933 2.41672 -2.3627589 -2.5177581 1.0192167 2.3116834 -4.6013737 3.074189 3.045595 -0.8476868 3.163565 -3.4857116 -2.3735118 7.2756925 3.714304 -4.0984454 5.680044 1.9055396 5.5353374 7.1343327 4.8657336 -5.1500263 5.855673 -2.905465 -1.8097465 5.539968 -10.891306 -9.651051 -4.808236 -7.6410146 -1.2485404 4.906055 -2.3408628 2.7894368 -1.8046609 4.0516768 14.8211565 1.810639 -4.0321636 -1.469823 2.7132072 -1.3827078 3.1854227 0.21396646 1.3319436 0.3828175 -2.689158 -0.7684975 4.2718472 0.32958412 -1.4204936 6.0535684 1.6608317 -7.6148806 0.64372855 1.275202 8.412753 8.585728 -1.9451607 -10.259026 0.6070124 3.2267902 -6.9252505 2.2251816 -3.2684665 -2.7657886 0.4150364 -3.991764 2.5413105 -6.5581512 -2.955503 -0.6966214 0.60199636 1.2375733 2.352306 4.8653693 -3.5280542 3.5214984 7.653786 17.193512 -5.9441586 3.1025963 3.3380141 -0.8600855 -1.4681401 -10.307588 -6.203735 -8.984346 7.674009 5.479431 -1.4702635 1.3186672 -6.2079306 2.0249863 -0.07030804 5.5391774 3.7107837 7.916847 -6.4742584 3.4665418 -6.7382574 -0.97790796 6.5602713 1.6729053 4.2963786	2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid is a monocarboxylic acid that is 2-phenoxypropanoic acid in which the hydrogen at the para position of the phenyl ring has been replaced by a [3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy group. It is a member of pyridines, an aromatic ether, a monocarboxylic acid, an organofluorine compound and an organochlorine compound.
2804318	1.1492624 5.278438 -4.324071 -4.8656263 0.88107234 -1.6495264 -5.921805 2.6245644 -1.9569198 0.45084298 5.235471 -4.4852834 1.9255419 6.484758 1.8153414 -2.144032 3.1555603 -0.46882176 -7.4415975 3.9750254 -2.8815374 -2.5270114 -0.08059751 -3.894964 -0.69520175 -0.33597735 0.034773298 4.19801 -1.5193272 -4.735725 0.34010583 0.709276 3.6696315 6.3195176 0.3331241 5.857505 1.4578857 2.2114968 0.4507773 -0.54787153 -1.545175 1.485593 1.5083858 -3.2272499 -1.8717716 -0.6842471 6.961241 -5.174069 -0.22979449 1.7592069 4.2083626 -0.46226785 3.9671783 3.7043762 0.813743 0.9715308 -0.7014018 -2.9498527 -4.005651 -0.8748282 0.87288046 -0.8097638 0.8199839 2.6731374 -3.689532 1.4760082 0.11099303 2.7646441 -2.2179232 2.2307794 1.9636598 3.106722 -4.0950117 -2.849018 -3.20359 0.27634645 -3.967626 1.9393381 7.879754 6.018959 0.6619335 -2.9845219 1.1585836 2.3252993 -0.9116663 0.18930477 0.09704134 0.6584285 6.1491528 -2.8967507 -4.616611 -2.9202485 -0.62457037 2.6412823 -0.058092065 3.0744479 1.3003656 0.20410994 -3.9462824 1.9110587 0.7840059 -5.7762833 -4.9443426 -2.131939 2.1972737 -0.5373249 -0.3341927 -2.953832 0.28621262 2.9675312 -3.1802156 -1.9955255 -4.0628905 -3.682182 2.4658887 -3.2260475 3.4687936 2.6664217 -1.072195 5.066746 2.7841797 -3.9510958 -2.8753092 -1.509519 5.873966 -4.5694013 7.3145313 2.0144486 0.18262975 2.6162102 4.0331473 0.24854252 -7.9825773 3.8740385 6.443242 1.1122727 -0.45317674 -2.765475 4.467446 5.788406 -0.96270394 -1.8525016 -2.0736742 1.436534 5.7299685 -7.121354 -3.3750746 4.4512835 -6.729053 0.5677299 4.8750353 -2.521426 -7.2337217 1.1805794 -0.6923683 -3.5133755 3.0852911 0.9206781 -0.4884179 -7.192117 -0.7431626 -1.138845 -6.99081 -1.1663992 2.9615674 -4.825904 7.294977 4.3922834 -1.2219837 -1.4951656 -1.5494761 -2.2539492 6.433918 -1.0849639 2.6138153 -2.9478214 3.6571536 1.2917528 -2.2526934 1.3838218 5.099816 -0.14164191 -1.6530491 -0.9003352 3.3724751 0.6790372 -5.272005 3.935507 -1.7885964 -0.025776878 8.254984 -0.67058986 -0.5069758 -2.808411 -3.1405845 -3.3679826 -0.49446264 -2.5582707 0.051867012 -1.9015429 2.04814 -6.9146166 1.2831284 1.7117213 -1.5842257 2.6627262 0.039853714 -1.6784886 5.264183 2.1739538 -1.4121664 6.9483237 3.929705 4.740778 4.487633 2.1704412 -1.7410011 3.3400614 -2.0530725 -0.34855348 2.8577683 -6.768206 -6.57287 -1.4670924 -5.049532 -0.06495343 7.3038116 -6.006197 1.002383 -3.952672 1.1664406 7.054138 0.71055424 -3.7324042 -0.8651333 2.3157036 -1.4855756 1.0016198 1.8510724 1.5974214 2.1539059 -4.7351227 -2.830651 0.27609482 -2.097821 -1.697331 5.423448 1.7559149 -3.3721902 1.0889398 0.94070095 4.6867676 4.418074 -1.7265846 -4.7568436 -0.2798676 4.4009457 -1.0511303 2.0133045 -6.6451254 0.0014939159 -1.609371 -3.8610585 4.340504 -5.2152247 0.05833009 -1.6275607 1.8835081 -0.023820937 3.2843246 0.8745252 -0.24791157 3.2408428 5.5626335 6.706046 -7.4741592 2.1997714 4.286349 -0.66470623 0.16259998 -5.9848228 -3.9919548 -2.0807157 5.5880547 2.1014132 -1.2706494 3.1528769 -0.27936184 1.7678467 -2.742055 2.8487873 0.40302712 3.6189063 -3.7264667 1.6496067 -4.598752 1.245405 4.5490794 -1.1789205 1.2081958	Tiadinil is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-methyl-1,2,3-thiadiazole-5-carboxylic acid with the amino group of 3-chloro-4-methylaniline. It is a fungicide used particularly for the control of fungal diseases in rice. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, a member of monochlorobenzenes, a member of thiadiazoles, an organosulfur compound and an anilide fungicide.
14753671	-1.6624438 3.7900329 -3.1269553 -2.069593 -1.4355956 -4.7363667 -6.1355886 3.0162773 -0.32186162 0.399981 6.9880133 -7.586879 0.12750909 14.571922 6.0272937 -2.273558 6.6846275 -0.8173333 -11.921932 4.965482 -3.2727664 -3.6005695 1.189393 -4.2286396 0.63739955 -1.496219 -2.0944018 8.804909 -3.1629047 -3.6403651 -0.565465 -1.1012352 4.7394423 4.633099 1.2691368 6.5928655 0.94840443 1.8447968 1.4223548 -1.6470823 -0.17494453 2.1128619 -0.8385992 -8.417762 1.2134024 -2.9109354 8.99766 -5.0831227 3.2864945 5.6960816 6.550633 -1.7290463 3.222676 5.601013 -1.2911805 0.97552127 -4.125715 -6.038014 -4.9094334 -1.2035611 -1.0894724 -2.69465 -2.2978554 2.4953136 -0.58243126 0.16075496 -0.23461966 4.1486015 -0.7582332 3.4760723 2.5824218 -0.91522026 -2.3954446 -0.42370903 -2.3639617 -3.1007292 -5.881879 10.498372 7.6247315 8.335998 0.21137184 -4.6084137 1.9260795 1.2889407 -0.55413055 -1.1768787 -0.1401574 -4.1551857 9.1083145 -3.7080715 -3.364132 -6.3661537 1.1697892 -0.8064191 1.598276 2.430369 1.2153028 1.782451 -3.712463 0.20945162 -2.0703323 -8.3903675 -6.0480475 -2.671399 3.7301464 2.1685143 1.2046313 -5.2391653 3.3135664 -1.8898928 -3.814357 -1.3567398 -4.3461432 -1.9440107 6.2964454 -4.0150523 1.617188 -1.2855948 2.6465 6.0761065 3.9008534 0.80948764 -4.083516 -3.1013937 8.037508 -7.55938 5.434468 2.7456522 -4.117007 1.8893739 4.472945 1.7215214 -8.21875 1.9423387 9.460611 4.449329 -2.6030169 -3.409953 2.413796 9.165593 -3.3376849 -3.040494 -4.3352733 5.812072 10.541305 -5.792718 -0.9086593 1.2505542 -5.983781 -0.30208552 8.475516 -4.392213 -15.591663 3.1583412 -3.797546 1.153654 4.472734 1.1571522 0.74757814 -9.229197 -3.5110822 1.2905909 -2.6854613 -4.035847 9.399037 -3.004734 9.518603 7.077502 -2.6027331 -3.6576886 0.15880242 2.0943637 6.0078526 -1.4816095 1.6696032 -2.5652459 4.9927664 1.3755934 -4.2091827 1.229436 5.7500925 -1.0178763 -6.8235493 -2.8474805 2.604188 -1.6763885 -7.953131 5.00994 0.7216759 1.3315598 5.41399 -1.0323528 -0.23534285 -1.2872379 -5.7924013 -2.6065607 1.5194722 -3.080284 -1.4669276 -1.6942023 0.5046623 -7.697435 1.44538 3.3583982 -1.6243048 0.5468815 -0.26740116 -2.622101 5.912371 2.507113 -2.7682042 7.4582715 1.1161959 1.1346891 3.546083 0.8429866 -0.46025345 6.454048 -0.7573116 -3.5727415 1.1453283 -9.05645 -5.766861 -2.5651202 -6.6883264 -1.3671025 9.774308 -4.2474365 2.6805842 -5.976656 4.4471316 10.442845 2.9158573 -2.5317879 -2.6469016 -0.9254619 -2.3798823 0.045190696 0.50111973 -1.8978384 0.30049372 -6.279389 -5.575175 -0.7327126 0.58159536 -1.8226516 5.501198 -0.10959274 -4.038282 1.3893168 -0.26185915 5.222443 6.0512853 -1.9754152 -3.8766794 -0.8169703 4.374662 -4.9631915 1.573425 -7.728864 -0.48436034 -4.026491 -5.5363083 5.202813 -7.5272713 0.5696982 -2.2679162 0.2715245 -0.17633271 5.9693522 4.7501025 -3.2306845 1.8856889 9.640797 9.112142 -3.6827452 5.3303275 6.2469425 2.2314808 -2.0672612 -10.001657 -6.9146886 -7.284532 7.9536033 5.2537856 -4.1185403 3.8776033 0.69696856 6.5957584 0.35093388 1.1094227 1.3685074 7.551106 -3.8818767 2.315537 -4.4446425 0.84179556 0.11258015 -0.16865003 4.369842	7-hydroxy-5-methoxy-6,8-dimethylflavone is a monohydroxyflavone that is flavone substituted by a hydroxy group at position 7, a methoxy group at position 5 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a monohydroxyflavone and a monomethoxyflavone. It derives from a flavone.
40467346	5.7338133 9.070145 -0.98145634 -8.1703 -2.372853 -8.335018 -9.660053 4.656458 -7.7417183 6.3404217 10.528059 -5.5432715 1.86378 8.213946 3.4405413 -1.4859986 10.982887 1.00907 -11.503259 8.3635645 -9.018721 -3.822371 -5.992195 -11.7336035 -5.0723066 -0.64680064 3.9930787 15.844331 -4.82108 -7.035057 1.3623368 -0.84557927 1.8689206 12.011822 7.3673587 6.4202104 4.3229523 4.193797 -1.6926702 2.2684782 -6.4711695 1.2231255 8.441276 -1.9111283 -4.813728 -3.9447684 11.264335 -4.3917975 -3.0769937 8.174956 12.826197 -0.7169605 6.551372 3.2591176 2.5448484 3.1434908 1.121102 -0.6290748 -6.3490257 -0.74773043 3.6738405 -7.6301966 2.532889 12.312161 -3.5609236 1.8206238 0.45605618 2.1805031 -1.574388 2.536006 -1.7489853 7.889187 -7.622127 1.641654 -1.7896963 -1.9039909 -8.33433 7.7654715 7.894515 9.258161 -5.5903845 -2.4825387 2.4776473 9.044879 1.1931251 -9.952003 4.5638137 -4.1344013 16.239798 -3.5818691 -1.0794082 -6.2070527 -1.1867006 7.4085608 -1.4614638 6.7737713 -1.5490803 1.0665976 -6.8087583 1.3645889 1.0154438 -5.6411605 -8.055959 -3.9289346 6.1079597 0.5813335 -8.527379 -3.725362 -1.29376 8.269714 -6.6847644 -8.339823 -5.112962 -1.7066258 6.25281 -8.719538 1.137321 4.2954164 5.2654915 9.304422 0.86231303 1.2094083 -5.6747274 -2.2187603 11.241171 -13.622934 14.433549 7.9953647 -0.80303097 7.3063393 9.520835 3.05453 -15.598892 8.374559 9.491681 1.7369944 -1.4719238 -1.2266057 7.3362646 8.114886 -4.678354 -3.8824263 1.6449791 8.493077 12.8986025 -13.087525 -4.6298923 10.094982 -11.072 4.175982 5.807418 -4.6499753 -14.708894 5.089584 -0.27272305 -3.008258 3.0742264 2.9011443 5.9699197 -10.598655 -8.853224 -0.8386025 -10.633624 -7.4811516 -0.9300024 -5.29565 18.401909 10.169131 -5.9675217 -5.1378536 -4.500063 1.6493297 7.1317153 -1.2138635 1.8081144 -6.0175695 8.561735 10.331769 -11.626982 -2.6630502 10.112745 0.012952328 -7.797861 3.3812466 5.9072013 -0.06542854 -6.4206605 0.86237794 -0.747526 5.609171 11.733228 2.372866 2.0646312 -7.567457 -4.895829 1.0383129 2.8751812 -2.7223046 2.9123964 1.5986338 2.8936627 -9.26344 4.4435463 7.0808187 -0.6948952 2.9620159 1.333338 0.07659107 6.720009 6.96486 2.6861744 5.352546 0.6052277 1.5227584 6.816678 6.3077064 -5.776663 -1.1553127 0.2604342 -1.1003408 7.25164 -7.7341566 -7.0034027 -3.4783134 -11.771286 -2.6572704 2.9626303 -2.7259095 -2.3035183 2.1035557 1.1670146 7.147436 1.448047 -1.4406955 2.0234795 4.389573 -0.57208425 2.5167737 0.28848112 -3.7129915 1.6581222 -4.562366 -2.8628273 -1.9482207 -2.5382066 -2.256065 4.8422556 0.64221144 -9.329301 3.7194362 7.296611 10.697965 8.503644 1.0204923 -5.492008 1.6634916 8.170594 -9.86001 0.67780983 -4.9292545 -2.1738462 0.07702791 -9.855595 -1.6211872 -8.162139 -3.2586021 0.76828516 0.94441545 10.641418 5.631216 1.8933911 -3.9857347 2.2394183 10.936053 16.07252 -9.383734 -1.0992681 3.1181428 -3.2935948 -4.027386 -13.57443 -8.700096 -9.09567 7.4118104 7.380963 -5.588414 -0.87805533 -3.4769936 10.288119 1.570706 9.111549 1.7478921 14.71433 -6.4855585 0.3883971 -13.660299 1.7884649 2.3453963 1.7341928 5.5908074	Nelfinavir(1+) is an organic cation obtained by protonation of the tertiary amino group of nelfinavir. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a nelfinavir.
70697812	-3.2812395 5.754898 -0.87920594 -2.306487 0.7728132 -15.48252 -4.3718348 3.057345 4.519519 2.8465266 6.554609 -10.682645 -3.4750378 14.686972 8.888015 -0.8933537 8.6799755 -2.5799897 -22.208996 8.372518 -5.9055357 -11.946063 -2.4344938 -7.3536196 -0.440559 0.4042668 0.23779762 10.792167 -2.3863509 -3.9670582 -0.13726458 -2.1106868 6.7655354 7.370476 7.7493415 3.8765037 -0.6593681 4.3795376 2.5703363 -1.9056189 -5.4612637 1.4125432 -2.2828302 -6.915549 0.7987232 -1.557141 8.571141 -1.9209869 2.1464574 15.658643 8.452062 -0.12713253 6.794473 4.351136 3.3855247 2.9603484 -9.540441 -1.8178773 -5.0865583 -2.7621603 -1.8088216 -6.313143 -1.1898822 2.2857258 -1.9295483 -0.86402345 3.0214632 5.484307 -2.6780145 2.0719702 4.2637134 -0.91912574 -2.8973567 2.7210314 -2.5464983 -7.0317564 -12.104274 15.506092 7.8021083 7.3005757 -2.0065815 -8.690601 -1.7953372 0.11031829 1.541741 -1.27281 3.5598729 -1.9589338 12.224069 -5.5015736 -0.8209934 -8.314517 -1.385478 -0.122718126 1.9241736 -0.19381845 4.376938 2.8589234 -5.658397 -1.5812367 2.9814262 -7.917675 -13.775261 -2.4746473 10.8203335 3.111161 -0.4993043 -0.92690647 3.6745963 -2.5955088 -8.355386 1.0068375 0.55318594 -1.5980804 13.566318 -8.483297 -1.3276157 -1.5857866 7.395803 11.053869 7.7042065 1.6153659 -10.744399 -5.223049 9.893706 -12.03344 9.67569 8.786136 -10.329883 5.0545793 2.3838089 4.0823994 -11.613989 5.8696327 18.830626 7.151031 0.3907204 -5.810289 8.947751 12.916806 -5.3748612 -3.1989577 0.53612673 8.235072 19.031181 -7.318655 -4.269019 6.6254435 -12.566983 0.22965997 13.489761 -2.2292697 -19.72219 4.178285 -5.1999526 4.831682 13.229739 4.8324604 5.290626 -10.018956 -9.012287 2.1771238 -3.790557 -4.6232896 11.5924425 -5.3309083 23.535442 7.3935156 -5.495157 -6.4442477 1.5629321 6.8816247 10.118303 -4.2516446 0.24780452 0.06548783 8.69751 4.1014037 -4.8652506 4.395257 0.3787924 -2.5404303 -13.22407 -3.447777 4.088864 -4.3880873 -3.5547838 -0.26061982 1.1721784 1.3997959 8.090412 1.3447009 0.55178523 3.2303562 -8.306121 2.778491 4.1997943 -1.819716 -1.6516837 -1.5885797 2.6805837 -10.192182 4.176169 8.097327 1.4226347 -1.8754182 -1.4602722 -2.032714 6.0492916 5.0880647 -1.114611 6.4606977 -2.977579 -1.3579781 1.039408 4.5108056 -1.6977664 6.1879697 0.45209324 -7.5818276 0.46910024 -10.644508 -5.0461454 1.6998197 -6.9023576 -5.580634 4.05894 -3.6183145 3.7229543 -4.4458838 5.9398494 8.909602 3.8517995 1.284507 -6.489551 -0.40479583 1.6784234 0.8979641 -4.582806 -6.057399 -1.4583106 -9.14717 -7.5038457 -0.3427844 6.7246103 -0.4571404 3.736467 -3.0762293 -2.9868712 1.6232873 2.5980926 7.9130974 1.1967509 3.6169643 -0.7315845 2.001828 3.6271074 -12.77286 -1.8171613 -4.7026267 -2.9176667 -7.2724876 -3.645557 5.241977 -7.506464 -1.2594082 2.29945 2.943806 4.5956745 5.8718166 5.617127 -2.178416 -0.8473993 11.407319 15.543617 4.4571285 5.703547 3.2182853 4.9978004 0.9997646 -9.237613 -8.289449 -5.163973 6.2645645 9.814984 -9.173034 0.35403734 -2.6779096 12.228419 4.130789 1.3888323 -1.6645905 14.508802 -2.2137868 3.6084712 -10.2261095 3.0334792 -4.240168 5.8259215 4.6171317	Isoscutellarein glycoside is a C-glycosyl compound that is isoscutellarein attached to a beta-D-glucopyranosyl moiety at position 6 via a C-glycosidic linkage. Isolated from the rhizomes of Iris pseudopumila, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a tetrahydroxyflavone and a C-glycosyl compound. It derives from an isoscutellarein.
9548635	-2.202921 4.2172937 1.3867147 -0.5490289 -0.8776664 -12.600552 -1.278996 1.0755682 2.678744 7.155797 2.680498 -6.8633184 -3.8123322 6.209382 5.223652 -2.8094375 2.987584 -5.1318946 -17.45941 8.850077 -7.5912485 -7.779704 -6.3311987 -6.9108834 -5.903693 0.32591692 1.9002016 6.622305 -5.530175 -5.1624813 -2.570475 -2.7080243 -1.4387023 7.913807 10.020006 2.549973 -5.33147 8.991397 -0.42347807 1.2168285 -5.22553 -0.57380134 0.3574431 6.4202886 -5.0558987 -1.2431657 2.66665 1.310031 -3.3699152 13.334296 6.1846175 0.6738527 8.929732 3.2662673 7.8486533 1.3487613 -4.69907 6.4653854 -1.7272964 -2.7856424 3.2194932 -7.8636127 0.43557715 6.2329683 -4.28727 0.23476881 2.4238217 0.84905136 0.20860735 -3.0496306 3.5453587 2.0161722 -5.2135563 2.3680904 -2.136401 -3.821697 -12.233718 8.492718 2.2151954 5.3970838 -4.7998667 -4.454583 -1.9111794 4.858175 1.8801663 -2.130677 2.5947962 3.393904 7.032553 -0.8858094 -0.8660009 1.5744684 -1.6438851 3.6535976 0.30196786 -1.9864318 6.5909057 -1.5239354 -0.65289664 0.25031674 2.67603 2.37224 -9.678808 -0.19616136 3.5922368 1.4177624 -1.4664867 1.1229247 2.403716 3.7680929 -8.764794 1.7841271 -1.688005 -2.808763 4.7166815 -3.424712 -2.738646 2.7934823 5.440811 8.406978 7.557568 1.4244692 -7.288522 -5.23588 5.2731104 -10.014158 10.258664 4.725656 -6.2842298 5.4395485 3.08807 -0.86281955 -5.8093257 9.131423 9.13405 -1.9959073 3.4222515 -2.957777 9.850613 5.9580326 -8.32161 0.056546435 2.2051196 3.2624717 17.695566 -3.8495207 -4.8598433 9.689177 -8.350936 2.0475128 5.0291786 -1.2424202 -5.712585 1.7723463 2.154573 3.8571646 7.273744 7.1687913 12.518211 -1.8011076 -10.936313 2.4892309 -5.4063015 -0.18001075 4.008517 -2.1290517 15.195441 4.5228906 -4.9270926 0.6952487 4.3982754 8.028079 4.2387166 -2.1886919 -2.082068 2.5789824 12.699805 9.449948 -1.8844137 -4.104955 -3.0672052 4.3152976 -4.9544983 -0.4504835 3.4253542 -0.014202684 -1.8760481 -4.348783 5.08529 1.5037668 7.7140727 7.4934845 1.7455258 3.4480073 -1.9243697 4.472254 3.498822 1.8944963 2.6600654 -0.41008222 -2.4905896 -5.868163 6.9486446 7.8062477 3.4672062 -1.3998144 -1.5537671 -2.4611921 3.2638686 5.260348 -0.79844195 0.9352286 -3.104356 -1.7784078 -1.3948555 4.759572 -2.1498122 -1.4044437 3.2294807 -5.6279902 -3.361776 1.216696 -0.45179293 6.691486 -8.893778 -4.5876083 -4.8505535 2.7473352 1.4911479 3.7485776 2.504654 3.6951473 3.0866575 0.19497922 0.10580298 -0.73318666 8.3122 -1.0137674 -9.597027 -5.303447 0.6842469 -4.310137 2.4974585 -4.0970244 4.488848 3.0465326 2.9682822 -7.2035556 -3.1184828 1.3607897 2.6581469 5.7250338 -1.1576059 2.815873 2.0177271 2.6144483 3.4674134 -10.597533 -4.338172 0.83602 -0.49457946 -5.280416 -0.22373644 -3.8969765 -0.9838388 -2.6826262 5.7376657 4.2991977 7.353081 2.4099422 -1.5770581 -2.4256895 -0.020375542 7.6154256 11.154708 5.2648897 1.7840894 -2.2935965 5.9888387 -2.3575501 -6.149127 -2.9856226 -3.7664998 2.30719 10.990115 -6.7022552 0.023865744 -2.6934721 10.365017 4.6691766 7.7894483 -3.1405187 12.227882 -1.7321093 2.067827 -7.775431 -0.90020263 0.52233684 7.512494 3.396489	Gluconapoleiferin(1-) is a glucosinolate that is glucobrassicanapin which has been hydroxylated at the 3-position of the hex-5-enimidoyl chain. It derives from a glucobrassicanapin(1-). It is a conjugate base of a gluconapoleiferin.
21584628	0.34141815 2.0299134 1.417658 -2.3891523 1.9141662 -0.54176855 2.1220422 2.9262776 -4.82965 3.7834845 6.938172 -3.6690423 2.7313576 -4.0495334 0.95568913 -4.0196877 -1.950128 -1.2504324 -3.1906624 5.196554 -4.8527536 -0.721919 -5.0760036 -2.9037132 -1.3254919 3.1049638 3.353236 -0.5713871 -1.165883 -4.690276 0.71079135 -1.2650933 -2.9580135 5.899692 2.5914388 1.7209071 0.35305896 4.56054 0.4047634 1.9305543 -1.3026855 -1.049084 -4.5603485 -0.086202465 -2.4025407 0.5924966 0.8776505 -0.4559521 -4.3520937 2.4363403 5.6176248 -0.15570429 1.0986695 2.3185337 3.8998296 -1.308734 2.677864 1.6444187 -1.144168 -0.7540041 2.3428614 -0.39072064 4.250886 3.4078257 -0.5380429 2.0157838 0.25951102 0.39197996 -0.78023016 -0.2542556 -1.1798383 0.8490543 -8.5051155 0.61950254 -2.1605606 -0.3167679 -2.5042107 -3.1409695 2.8709705 2.851722 -0.9765377 -0.42175588 -2.4000137 4.5499845 1.612318 -1.7041249 1.7947184 2.2585313 1.8792126 0.7165113 -0.07455076 2.856445 -1.2412513 3.4965863 -1.7748208 0.6951442 2.1278858 -1.974319 2.4071567 1.7748827 2.2517662 1.9766446 -0.81029934 1.6311088 -1.0212343 -1.3610938 1.0290195 -0.7570448 -1.5622964 7.1980023 -4.4440856 -1.6757832 -5.4431005 0.1199324 -2.093885 0.80818415 1.388945 2.2178597 -3.2603328 3.336671 3.5976896 -2.1867826 -1.1010368 -0.76956654 3.5241928 -4.0236645 6.6151896 0.9981823 0.63513035 6.188517 6.477917 -3.2475061 -3.9330308 5.660944 0.5676171 -4.3639536 -0.31453818 -1.4311981 4.7281933 0.43097597 -2.085823 -0.9880364 2.469903 1.1942275 2.215328 -2.205621 -0.89805645 3.4217796 -3.0767832 1.0018473 -0.015324771 0.22704642 -3.0920134 1.4407423 -1.1632807 -3.6488473 2.4072924 0.37094972 3.585369 -3.067669 -2.7455509 -2.9536295 -5.7530375 0.236901 4.952429 -0.7738935 3.3933978 5.0021276 -3.677638 -0.83448356 -0.35752922 0.39971185 1.017994 0.23044896 0.37339163 -1.364979 6.2519536 3.4695673 -4.1439323 -2.9137483 1.6700339 0.6093512 1.7728298 3.2985082 2.0153754 -0.13533019 -1.6881145 1.0847979 0.81591195 -0.12508702 3.1302218 2.4611902 -1.7120119 -1.1232921 -1.0641537 0.85676897 2.8233624 1.8613307 2.2791078 0.7975966 -0.568922 -3.1680937 3.0770123 3.7538035 -1.2181191 -3.4688373 1.2936649 1.1989522 0.53252757 2.189286 -1.7341917 3.326985 4.882279 1.1254174 3.5317097 3.2832527 -3.7540314 2.5341647 0.46167234 0.117050044 0.47917497 -1.4345766 -1.7961943 0.9813049 -6.0371714 0.50633514 1.2663103 0.41505414 -0.4845845 1.1355668 -0.050899982 2.5586703 -4.8909845 -2.224764 1.5642126 2.0730455 0.79783165 -1.6136386 -0.66677076 0.6844227 5.2888665 1.248551 2.2617183 -3.8949044 -0.742287 -0.8416574 0.8512587 -2.508599 -2.5997043 3.1061208 3.1399255 2.2207906 4.6880965 3.3295481 -1.3591574 0.33733666 2.7712812 -2.8451815 0.43617833 0.12031834 1.6810097 -2.1510525 -2.2980363 -1.9250963 0.19464493 1.2008023 3.5108516 3.085396 5.501328 -0.09722357 -0.25659236 -0.7721486 4.015072 -0.081059285 2.4058611 -3.7297728 2.0185833 1.4934287 2.1504498 -0.9109229 -0.0472038 -2.270741 -3.0667832 0.08498508 6.023833 0.78232265 1.5029382 1.2121432 0.8202349 -0.23163351 3.873263 -2.8167884 1.4695841 -3.193742 -0.3079865 -4.256959 -0.7530474 2.9908428 4.05455 -0.111554235	Propylene 1,2-bis(dithiocarbamate) is a member of the class of dithiocarbamate anions resulting from the deprotonation of both of the dithiocarbamic acid moieties of propylene 1,2-bis(dithiocarbamic acid). The major species at pH 7.3. It is a conjugate base of a propylene 1,2-bis(dithiocarbamic acid).
8060	0.75826246 1.045792 -0.050627492 -0.7024241 1.9718874 -0.8923861 -1.6714945 1.5373311 -1.8636811 1.1438034 1.2514195 -2.3733475 -0.18437645 -0.6864269 -1.4151447 -0.4435898 -0.2955029 0.3996285 -2.8279562 -0.3083774 -1.4172757 -1.0928365 -0.24102324 -2.6416302 0.093803056 1.264735 -0.7387191 1.3704846 -1.1329316 -1.7180661 0.6179652 -1.0664297 -0.2042838 1.5648183 1.2646383 0.9361287 -1.7177902 2.7119546 -0.1452392 1.6083359 -0.42979813 -1.9333456 -0.36713707 -0.34388888 -2.511252 0.14354287 -0.73349214 1.1988536 0.5488738 1.7053719 0.29786867 0.6275319 0.99393266 1.3375775 0.0011525452 -1.445387 1.6574854 -0.98120224 -0.16251703 -1.8843825 -1.0342704 -1.7123814 2.0296226 2.9405503 1.1174651 0.3850174 -0.04410863 -0.17652272 0.044005856 0.39173114 -0.14678732 -0.26101658 -1.8900081 0.74313754 -0.53061056 0.026035614 -0.10861342 1.7433577 0.7177809 0.71709406 -1.6437894 -0.124591336 -0.20995317 2.661945 0.53609675 -0.27682263 0.9719633 0.59474164 3.3959465 -1.1950625 0.2160018 1.7837622 -0.04178062 -0.1735695 -0.4988923 0.022385955 0.08645641 -0.056004696 1.9134693 2.0169957 0.9863715 1.4043931 -0.6629184 0.33995113 -1.2485505 0.9655934 1.200758 0.26926053 0.4337475 2.183733 -1.516368 0.5765838 -2.0112145 -0.80210894 0.6272507 -0.7052671 0.13485222 0.9650434 1.4708481 1.7167462 2.270952 0.93087673 -2.0824096 -0.0052290075 0.1884014 -2.8080394 1.8367494 2.1114771 0.7044821 1.814515 3.0785968 -1.4300922 -0.9318623 2.0353925 1.6727659 -0.21981178 0.6499395 0.9897686 3.4674096 0.83949244 -1.3677638 0.2774502 -0.067162454 1.1651658 2.3664908 -3.0538085 -2.0022392 3.4073071 -2.7579567 1.0364654 0.8917498 0.64940614 -1.1865555 0.9108666 -1.6020534 0.9239536 2.3963463 2.3147445 3.1513808 -0.4989608 -2.1577945 0.07505439 -2.118311 -1.8248914 1.7921907 -0.2695617 2.0172813 1.881795 -1.0228204 1.3299091 1.2585347 2.3321753 -0.048443314 0.10845664 -0.37089235 -0.38808483 3.2897317 1.4949102 -3.173995 -3.5431032 0.41217446 0.3480669 -0.9026706 -0.44500595 2.7247922 1.2597735 0.04040616 -0.29515797 1.1091348 1.6074555 1.1885101 2.8421683 -0.6595036 -0.20443495 -0.56650496 0.6439379 -0.22328341 1.8117818 1.2423377 0.20064332 -1.261301 -1.0905688 0.8946332 1.0154346 0.17219345 -0.8819325 -0.26225027 0.2947902 -0.3778686 0.47134906 -1.4097035 0.002240546 1.2153195 -1.8774245 0.1339074 0.39211425 -1.4341172 -1.1994308 0.7853422 -0.6454947 -0.7421377 0.9305681 -0.7745538 1.6430117 -4.1862 -0.1987605 -1.802845 -0.5320031 -1.4272059 0.7765913 -0.15799351 0.53335685 -1.4002459 -0.8321385 0.27395383 1.2285149 2.7856941 0.051851306 -0.397129 0.24401908 -0.42781937 -0.02555371 1.3382602 0.73238313 1.1846622 0.07556362 1.0830622 -0.25956577 -0.64711154 1.3381081 1.528367 -0.24023224 -0.5531409 0.5254998 0.6073257 -0.91137147 1.1539028 -2.4080527 -1.0609832 -1.0319878 0.97972184 -1.019335 -0.8384727 -1.2717124 2.2836258 -0.057219595 0.94380355 -1.2056868 2.08094 -0.005117655 -1.0937691 -0.5593147 0.82918334 0.01689712 0.54141164 1.70736 -0.6765148 -0.9629073 1.3550549 -0.31372082 -0.8478158 -1.4689137 -0.5849553 -0.5850433 2.621607 -0.024651542 0.9110138 -0.20639865 0.96343714 0.7100749 2.4584079 0.43253213 2.0663443 -0.540874 0.8811411 -2.8397405 0.67827886 0.39172602 -0.0026106834 1.6633289	Pentan-1-amine is a primary aliphatic amine that is n-pentane in which a hydrogen of one of the methyl groups is replaced by an amino group. A water-soluble liquid with boiling point 104℃, it is a strong irritant.
5281621	-3.6656647 5.1518254 -0.36115342 -2.859364 0.8088497 -16.743002 -3.0384815 2.776881 6.944569 1.806393 7.64944 -11.172849 -4.2460995 16.303692 10.608967 0.28221887 9.757353 -3.6822085 -24.21033 10.01414 -6.307462 -13.859962 -3.5882776 -7.728302 -0.9498352 -0.36726528 0.5938517 11.394119 -2.1336217 -3.460365 0.22754821 -0.9916092 6.834317 7.5045414 9.029363 4.2134767 -1.8532695 5.806254 2.8687742 -2.9136028 -5.6784534 1.9899757 -2.725185 -7.5036726 2.3252885 -1.000209 8.58791 -1.5346285 3.5038815 17.902319 8.363115 -0.385047 6.737386 5.1116176 3.8107975 3.6991506 -9.805248 -0.23109901 -4.2368593 -3.3089268 -1.7628876 -6.6074653 -1.5619195 3.124049 -2.998481 -1.9147974 3.171765 4.8344345 -2.842717 2.7891893 5.0946746 -1.5886928 -3.7524061 2.9353395 -2.7821674 -8.753618 -12.938218 17.051542 8.669212 8.501699 -2.3657558 -8.81867 -2.2708554 0.16430104 3.2214022 -1.4967785 2.759856 -1.6734259 13.874557 -6.2947407 -1.7514766 -8.1965065 -0.8674648 0.4648264 2.630432 -0.29590935 5.7665358 2.0935087 -5.465885 -0.74686646 4.812409 -8.975628 -14.44782 -2.3558006 10.709444 3.6617997 -0.89085454 -1.778312 4.1523814 -2.6055815 -8.709528 1.6821586 -0.2862606 -0.7656109 14.495187 -9.290787 -2.2297885 -1.5968065 8.02135 11.906696 9.424629 2.362731 -12.29838 -4.9634104 10.494956 -14.131133 10.772095 8.385509 -12.5524845 5.5753818 1.714905 3.4504848 -13.3185005 5.8534837 21.29809 9.0443125 0.17597564 -6.5992975 10.83836 14.531948 -7.512219 -2.8692858 -0.5793445 8.350874 20.4085 -9.613243 -5.083643 6.9735537 -11.850172 0.9192625 13.42965 -1.6443119 -20.177567 4.7136474 -5.7864027 7.0620346 14.9889 5.870543 6.3866134 -10.143184 -10.062679 2.143036 -4.3897643 -5.1325407 12.856538 -4.6745334 24.698093 7.6828303 -5.1516075 -5.434152 2.9095523 7.7834024 10.72707 -4.6962996 -0.12946527 0.6542462 9.228092 4.9182615 -5.063382 4.3961024 -0.85305375 -2.8875105 -14.655407 -4.073698 4.3584285 -5.0416183 -3.7116613 0.52985245 0.74757636 1.3322084 8.337596 1.8755808 2.2043214 4.2587852 -8.397532 3.4703388 4.9075727 -2.4291573 -2.0772436 -2.4060698 2.1879237 -9.886997 5.5616946 8.442016 0.2561087 -1.8471336 -3.1224105 -1.9684485 4.9051886 4.814384 -1.9333507 5.7894297 -4.140011 -2.1555762 1.5636109 3.7095768 -2.4567132 5.770216 0.7155105 -7.845197 0.5068977 -9.239405 -4.79145 2.880151 -7.598309 -7.061956 4.6621923 -2.0869844 5.0821724 -5.1044774 5.615102 9.240898 4.287026 -0.12753727 -7.0154552 -0.8728573 2.3415873 0.6895361 -6.2670403 -6.3513627 -0.81258565 -8.531146 -6.666785 -0.5364064 7.8448944 -0.024542145 3.693033 -3.6845303 -2.594119 1.8799613 2.4382923 8.159314 0.5974883 3.4931097 -0.88029677 2.4223833 2.62694 -14.891953 -0.56604713 -4.1395435 -3.3792567 -8.709883 -3.986781 4.9738693 -7.3725495 -1.407756 3.5383139 2.5272818 5.0168247 5.2573624 6.536867 -2.5214014 -1.1134329 13.040865 15.852052 5.625946 5.5968885 2.2102246 6.2457 0.8058156 -9.629963 -8.782228 -5.337815 5.698824 10.925616 -10.968551 0.6426414 -1.9344425 13.570224 4.8914595 1.7567661 -1.6666845 15.194462 -2.0367258 4.109098 -10.692849 3.0055213 -4.6710362 6.8503714 4.7111955	Gossypin is a glycosyloxyflavone that is gossypetin attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has a role as a neuroprotective agent and a plant metabolite. It is a 7-hydroxyflavonol, a pentahydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from a gossypetin.
53480378	14.271381 30.040741 9.735949 -23.88989 3.7235322 -23.889 -14.938465 18.905802 -19.69396 18.551208 33.316837 -24.922567 10.9300585 -6.032809 -1.8522877 -14.485166 6.8361955 24.81305 -41.94721 4.0702124 -16.121801 -10.585245 0.55053556 -42.190742 -17.480297 22.262403 2.050048 38.61877 -23.454498 -23.875788 2.2840369 -18.345526 -10.405482 21.25191 38.00753 23.26549 -10.711475 47.811684 -5.6447287 20.457485 -5.7545576 -29.103928 -8.047999 -16.2386 -39.16254 3.9540927 -4.024109 12.102566 -6.0627646 20.634027 33.621773 16.539122 24.871069 22.014082 20.042105 -27.896938 1.5492773 -2.9492755 -4.0077953 -16.54989 -3.6928425 -40.445923 5.1843967 50.97799 16.609114 3.9922514 4.3609424 -7.5189877 23.393156 -12.923527 4.555055 -2.0029328 -23.755308 20.427809 -8.016239 8.01199 -13.852586 29.309753 11.334321 10.926135 -22.422026 -3.5801938 3.8000526 29.120796 6.2152843 -1.6487314 13.037833 13.163418 47.943275 -29.45203 8.269017 17.747478 27.551193 -6.9958854 -4.672642 -2.973383 12.068487 -3.4893053 22.362656 22.102543 23.188997 15.940603 -21.679304 -5.167076 -35.070335 16.257595 5.607989 -0.19314165 14.506297 36.182426 -18.344694 10.76663 -37.649837 -8.637443 4.4152155 5.107709 -18.87078 16.90487 26.019497 31.886742 48.722813 9.219637 -17.480598 -1.2998487 24.776815 -64.89025 36.25992 49.020897 -2.0896156 35.90077 42.450974 -24.586142 -19.646345 19.40711 35.62714 -12.062112 16.218134 10.285038 51.55536 10.128772 -20.924885 0.45621666 0.7452868 17.890415 43.99024 -61.028976 -14.5477085 45.779858 -35.839527 3.8577995 10.561881 0.5207654 -35.0356 9.007698 -16.538776 14.689344 20.141722 44.102394 60.845398 -10.206723 -44.31055 12.139607 -22.216051 -25.611343 32.130802 0.6508028 25.882242 36.213318 -23.128435 26.825441 17.583971 34.189754 -2.7036982 5.822759 -9.363885 -1.2544476 55.598026 18.034996 -36.29363 -38.355778 2.7377403 7.0617404 -18.804974 4.289453 28.754736 16.165224 -6.63584 0.5840209 19.546799 28.402927 7.6862574 51.424664 -2.6835763 -5.542889 2.4128454 9.791957 14.315736 22.031082 14.759816 7.901509 -23.986649 -1.328565 15.313529 13.031713 12.5438175 -21.03736 3.015707 -4.4760623 5.2111955 5.1738467 -16.512617 -0.4502286 20.114786 -34.08827 1.8035188 -4.4155025 -15.0083275 -10.683673 39.87198 -13.2203 -16.311993 26.87515 -22.710522 20.13287 -68.96226 9.938062 -25.265554 1.5537592 -21.40897 23.31088 11.350472 12.592671 -16.584328 -22.667284 7.09412 2.0977042 48.355076 -5.282886 -24.52838 -8.092258 -3.6556942 -6.2404666 12.408767 -12.988077 12.664198 12.586614 1.395304 -6.7748246 -12.238005 36.51496 26.590714 -0.84699935 -3.1080496 3.2512107 10.2865305 -12.149697 27.10836 -29.258772 -26.842495 -14.798966 11.972222 -21.491339 -4.49315 -18.079887 23.741945 -0.5306544 8.768813 -19.893066 29.946508 -15.811676 -18.176577 -9.673069 6.2996016 3.6070213 7.8029194 52.11812 -13.472813 -18.817783 29.516026 -13.419237 -16.746279 2.626146 -16.855223 -3.7933407 33.682774 18.140457 8.3498535 -15.561737 25.461245 20.520153 29.108868 5.8229856 25.699741 -6.2975955 18.776844 -20.890017 12.289411 2.0785966 11.850084 18.683514	1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin is a cardiolipin in which the phosphatidyl acyl groups at positions 1, 1' and 2 are specified as linoleoyl, while that at position 2' is specified as palmitoyl. It derives from a linoleic acid and a hexadecanoic acid. It is a conjugate acid of a 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin(2-).
10628815	6.320829 11.158737 1.9425416 -1.8748318 -3.8092492 -21.564632 -6.083459 -2.1461437 14.597378 12.785194 5.7689543 -8.143792 -12.31937 19.106354 6.065369 -0.065302685 18.472725 -8.681809 -32.541 16.890417 -10.963713 -22.373987 -20.988457 -2.7380397 -20.207409 5.0709414 0.6652616 22.05175 2.5347168 -10.806893 6.132379 1.2872288 1.0791479 14.0738735 30.681793 -4.6882925 -6.0648885 14.399719 -4.4374866 -3.613058 -18.466866 7.374171 11.997092 0.67288005 -2.401057 -5.1155753 2.0787888 4.167607 -3.2681623 25.32588 11.082056 -11.04991 15.638721 -3.4702234 15.9825325 9.652014 -5.6486983 17.5461 -6.764752 0.1207774 11.507352 -13.607073 -3.139472 21.254656 -9.091775 -5.5464416 5.634041 8.94152 4.7158575 -14.132068 -8.97287 6.8563104 -12.949221 4.4275665 7.9056053 -10.745965 -16.502113 22.179787 2.3281887 7.1093597 -12.886971 -6.4568105 -2.6726556 11.185094 5.4787536 -10.780548 15.148938 -4.5341907 20.269348 -9.566393 5.188678 -2.2455752 -5.651793 3.6209016 -6.0845013 1.242646 3.275357 3.935603 -2.5580308 -7.4941072 10.3395195 -12.067815 -20.874197 0.51446134 18.71179 11.884605 -8.272293 -9.2807455 -6.9740567 13.620917 -14.429147 9.477905 13.53642 -3.1418185 24.846897 -16.979923 -4.9525437 3.8099258 17.076132 14.230265 10.796093 7.906981 -15.6545515 -5.913897 15.316832 -32.35502 25.869732 10.462059 -17.309727 15.945219 0.89198506 5.5920367 -21.933405 18.908651 29.433458 7.0751624 12.6919155 1.2359781 19.497385 20.081814 -12.4747505 0.7042754 5.30982 7.6697774 16.741808 -7.9798985 -14.269653 22.174889 -18.5138 2.4820504 3.2456007 4.590705 -13.295288 5.1415277 5.7672973 3.4749534 23.111246 13.267817 24.09181 -8.341873 -24.975826 1.0147381 -15.182663 -4.1983886 -8.639163 -4.023745 37.47324 10.152401 -15.247575 -3.7718315 6.9713354 13.601973 7.4623785 -2.2427096 -7.8342066 -2.096246 8.337688 18.422836 -4.141551 2.837263 -15.522174 8.897339 -16.606258 0.9879714 7.021103 -4.119575 3.275369 -10.026195 6.180129 0.5678012 14.242416 10.474708 5.420977 0.28080887 5.7095823 9.340475 7.1229725 -0.115175545 5.524793 7.2286105 7.738369 3.942794 10.940576 20.513006 12.4506645 5.6851997 0.12481898 0.31550547 -0.31355202 13.792203 2.9067695 -6.5715437 -14.552481 -12.766744 -3.4036405 11.312141 2.4507978 -5.170001 1.024536 -5.040599 4.3507466 -11.159828 -3.3133762 8.18053 -1.5042161 -17.524853 -15.097344 2.0530112 6.036817 11.270255 -1.300885 -1.55356 10.672551 3.7926753 -1.1451309 5.260774 14.560442 2.7352483 -15.50794 -14.408093 -9.394028 -5.4428887 -6.7815137 1.6776334 1.8099645 0.7700389 0.7184376 -0.5377403 -5.699109 -10.017657 6.484062 3.019805 -7.82442 9.080897 7.5930576 17.301054 6.049523 -19.911665 -5.8810887 6.0005317 -16.881523 -0.70050997 -2.6838813 -1.2442881 -5.509235 -10.738375 6.129137 -1.1853522 15.677633 -0.62118995 -1.726773 -2.3951662 -4.6012144 5.058677 25.170183 10.805308 -2.729459 -9.0574665 0.70187646 -0.95602334 -8.866025 -10.121604 2.1378744 3.214148 6.212139 -18.177856 -22.354939 -7.806867 22.698149 8.108733 4.091131 -9.158457 30.955582 -0.8009529 0.12614663 -25.097195 -0.115354165 -8.177725 7.882259 9.239765	Ys-II is a spirostanyl glycoside that is smilagenin attached to a beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Yucca gloriosa and Yucca guatemalensis, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a spirostanyl glycoside, a disaccharide derivative, an organic heterohexacyclic compound and an oxaspiro compound. It derives from a (25R)-5beta-spirostan-3beta-ol.
71627263	0.25894636 10.79295 -0.9476791 -3.3158164 2.9674902 -11.714908 -4.5012302 6.566965 4.6067576 7.2428703 8.099078 -10.966008 -2.174091 12.929876 5.2462215 -4.7839804 3.9901528 -3.3714356 -21.419596 6.6555214 -6.9403048 -9.4279995 -13.252535 -6.9700007 -9.945953 1.6084962 0.19130291 9.888529 -0.71168315 -7.4668293 1.7108934 2.5834744 3.3654547 7.0303807 13.523051 2.739032 0.14641123 7.087915 4.4130254 -5.2985764 -2.9322457 2.652426 -3.392994 -1.9067875 -8.217878 -0.2948179 5.0543933 0.37407687 0.939905 8.855064 9.412969 -3.7676494 7.649774 7.711672 10.2064495 -2.273109 -1.6281097 -1.0808392 -5.972414 -5.984245 2.4948602 -5.8121576 5.445142 8.405767 -6.6374154 0.26928475 1.4012384 1.3691709 0.88668096 0.76997334 1.3315547 2.547786 -12.411706 3.0152092 -1.5966603 2.6541214 -10.476854 7.057614 2.9605432 1.1911707 -4.9812074 -4.066203 -0.16215758 4.9691634 0.13846788 0.020368218 6.267106 0.6475828 6.421829 -5.816019 -4.7787795 -2.2656088 4.7010765 -0.013686717 -1.4385381 -1.6256336 6.7337646 -0.5223853 2.1037045 -0.63933593 3.558182 0.8661519 -9.696861 -0.40694043 2.7905362 0.23038687 2.9275556 1.0536647 2.8536968 9.150074 -7.8107514 -0.72445244 -5.839416 -3.8157256 8.384617 -6.93948 -0.9237711 3.8056695 10.066597 9.885715 9.683571 0.043545306 -10.875021 0.07184274 7.9427776 -11.810222 18.76414 7.341041 -5.5443397 9.951028 4.479735 2.0773554 -12.935562 12.129323 17.508032 1.6501036 3.5994723 -0.5769673 15.379981 12.876909 -2.606744 -3.3440013 1.4146087 9.688394 13.069727 -9.996391 -5.8607926 12.893057 -16.05383 2.7395134 7.3429365 0.7682808 -17.419003 3.4865677 -1.5623302 0.89076823 10.55897 10.139406 13.047451 -8.918995 -9.359793 -0.28003246 -12.416741 -5.6960053 3.997169 -6.7711935 17.716946 7.7422404 -5.7918262 -1.8717638 3.9347587 2.9429293 9.096013 -3.7097974 0.3074116 -2.4377244 9.628892 4.397749 1.5071784 1.3845091 -1.8193889 -0.8581725 -2.365578 -2.3033466 9.011203 -1.4341394 -1.060537 -3.5632265 -0.31642252 -3.8835492 9.802243 2.2828488 0.9555159 -2.738756 -1.3280296 4.205813 -1.4179403 -4.1922717 0.7054775 -0.38085058 1.212645 -4.7984457 5.610527 8.669419 0.5173516 2.5517216 0.4162289 -4.843886 6.827347 5.0514517 0.10774006 4.992876 -0.09911475 3.9412677 1.4792445 9.178651 1.7445866 5.638816 2.4962637 -2.5690663 -1.5714415 -9.893602 -5.298648 3.3030164 -8.243316 -3.8223114 -0.93820655 -4.1256433 3.8712192 -2.1457143 -1.8917243 5.1344137 -1.1134624 -2.7984433 -1.4663632 2.2730188 7.74992 -1.7386625 -1.6298976 -3.989218 1.1067648 -3.5742688 -2.2685847 -3.5013173 4.1175394 1.4157008 2.4752848 -4.0828347 -1.5509666 -0.21559127 4.5909147 4.124073 4.529104 1.4786656 0.01403904 4.50917 1.4735805 -13.008319 -4.1924214 -2.8017175 -4.4255185 -5.103221 -5.5164146 3.3472724 -0.78941023 1.1957957 4.6593156 3.598728 4.1508455 1.383553 0.1700971 2.276868 6.9599133 0.8288148 13.233876 2.3025107 3.608846 -4.6464343 2.2379026 1.5135635 -0.8846179 -3.6382408 -3.0511832 1.0580257 5.4557214 -6.478928 -0.57601714 -4.4197025 6.3949757 -1.9217792 5.3003545 -1.2792248 9.061567 -3.3964922 1.2127805 -7.9808373 -1.8461381 4.0865345 0.8106882 2.2976344	2-methylthio-N(6)-dimethylallyladenine 5'-monophosphate is a purine ribonucleoside 5'-monophosphate that is AMP substituted at C-2 by a methylthio group and at N-6 by a dimethylallyl group. It is a purine ribonucleoside 5'-monophosphate and an aryl sulfide. It derives from an adenosine 5'-monophosphate.
126456477	0.15256423 2.7145407 -0.06878275 0.19113848 -3.0939274 -5.1815395 3.0588956 3.119671 0.5147411 4.283146 0.84878093 -2.1941004 0.004428208 -0.29859862 -0.21810117 -0.6865348 4.4286838 -0.75695175 -6.144496 3.8866963 -4.0554476 -4.3790593 -2.180445 -4.865219 -3.6466932 1.2760658 0.9734662 4.1446333 -2.4943752 -2.8008435 -2.7087593 0.5527966 3.1159863 4.839052 2.2440999 3.4890718 1.6176373 3.8084888 0.3634645 4.1600037 -3.5987344 0.8940635 -0.15635172 -1.2868425 -5.0344653 1.7657081 3.0573354 -0.82819843 -2.149019 0.77117825 3.2791326 0.8747808 2.3049572 2.8029945 3.9994087 2.5318928 0.31608716 0.32825762 -0.9006949 -2.930562 2.1009223 -4.6600337 3.3807445 5.0685763 -1.8858601 1.113343 1.4185765 1.0700501 2.213936 0.62848735 1.6558598 3.500787 -5.429551 1.8728523 0.020916998 -0.8817017 -2.4077907 1.3906584 1.3792543 0.98932815 -1.0672874 -2.6229234 -0.29308063 1.1732354 1.0790277 -2.1576698 1.4154692 3.8262596 2.7589254 -0.026094317 -1.3095711 -0.6255115 1.3532852 1.8225875 -1.5960985 0.72541034 3.2406328 -1.7588575 0.44669932 0.45142913 3.3356774 1.7477021 -3.0221255 -1.9416535 -1.6557628 -1.1427178 -1.9998317 2.8525941 2.2308304 4.3385353 -2.3776197 -0.8142827 -2.7623937 -1.6224474 0.4608322 -0.45578787 -0.4275844 0.9921135 0.96017253 2.223825 1.3442954 0.72300315 -5.4328065 -1.7277061 -0.9784872 -1.9490324 4.1207614 4.3116846 -1.8966695 4.0734606 2.5407205 0.41733578 -4.875727 2.4919238 5.779039 0.4883982 2.855649 1.0423636 8.413272 1.0634339 -2.4385521 0.58611923 0.40916508 4.1662602 6.236392 -7.504754 -3.2417936 5.2322884 -3.0682082 2.5648272 2.8963826 -2.6675584 -5.5434375 1.4300143 -1.3151476 3.4313207 5.3609304 4.274328 5.2085834 -0.8267201 -4.1268973 1.3160483 -4.17368 -1.4737885 -1.1536394 -3.3390684 9.007183 3.4872048 -3.4624832 -0.0416976 1.9483352 3.2503054 3.9627156 0.94677144 0.4274398 -1.7447364 8.1884985 4.5733504 -1.5465083 -0.25881317 1.8101513 -2.9261253 -4.263981 0.62636435 3.1586516 1.5060209 -1.450972 0.60729736 0.88136345 0.23121765 5.136337 4.2825217 3.2459292 -1.7236948 -0.27756843 4.1748476 4.4658546 0.2393387 -0.72772634 -0.96349645 -5.2301617 -1.9604187 3.7167723 4.069431 -0.8018529 -0.550506 1.3948029 0.3414805 2.6920044 3.7645645 2.5011954 2.2427645 0.4662249 -0.6273864 3.521783 0.4851701 -4.468286 0.6638757 5.9706 0.5711316 -1.2870278 -0.096334845 -2.4397714 3.9338243 -5.3191156 -3.0947347 -1.7996101 3.8492935 -0.9091108 -0.46270183 2.5206764 3.3721564 -2.4595861 0.7669144 -1.2949959 0.87286067 3.0178876 -0.5568155 -2.9385934 -1.3387655 0.94076395 0.2604168 -2.0739264 0.4571815 2.2799332 -2.382402 -0.7176913 -0.79686946 -2.4770997 -1.1667544 4.6095877 2.2682643 -0.17686409 2.4308841 -1.359193 0.401237 1.9614515 -3.609786 -0.7479761 0.37816802 -0.32856083 -1.9319361 -0.38215968 -0.7312254 0.8040184 -1.1792337 3.723785 -2.6119955 2.0524802 -2.1381836 -1.2682287 2.685742 3.5012062 0.55023885 4.433711 1.8080136 -3.5724392 -3.0658038 -2.78733 -0.85534316 -2.053369 -0.9229218 -2.3381798 -1.9541281 2.159676 -4.2245536 0.9154418 -1.2454078 2.447633 0.7152428 5.1828523 -4.0861125 3.6776903 -2.8216534 -0.9750131 -4.468217 -0.4281018 2.884951 6.1026654 2.5855744	(R)-2-(phosphonomethyl)malic acid is a dicarboxylic acid that is succinic acid in which the methylene hydrogens at position 2 have been replaced by phosphonomethyl and hydroxy groups (the R-enantiomer). It is a dicarboxylic acid, a hydroxy carboxylic acid, a tertiary alcohol and a member of phosphonic acids. It derives from a succinic acid. It is a conjugate acid of a (R)-2-(phosphonomethyl)malate(3-).
73281	-3.54857 5.7293844 -4.2385573 -5.147486 0.8121425 -6.5509324 -7.119328 3.3694882 -2.6789234 4.4608974 10.794271 -8.3934965 1.4461125 8.024135 6.5922394 -4.754375 1.8100303 -1.3534803 -14.631082 8.466231 -6.1483593 -3.7498872 -0.36958805 -6.709322 -3.7502036 -1.5328491 0.29096925 7.5919504 -2.6490893 -7.7136936 1.9399419 0.35122478 0.5452003 10.784767 3.702607 6.5283246 1.476674 6.146897 3.5193002 -2.131982 -1.1050122 4.7578745 -1.5496695 -4.011846 -2.8427818 -5.114716 8.153358 -7.4126186 -0.7844658 7.0103736 8.033664 -0.84807086 6.628645 5.3287973 2.58987 1.9229484 -1.5746629 -1.737417 -6.1925893 -2.9070373 -0.26829928 -0.38374743 1.0296515 5.4462004 -6.5224934 0.57272625 2.0376985 0.588293 0.3385269 3.9619384 0.39187673 0.6806686 -8.377855 1.2028605 -5.3492126 1.5052683 -8.868733 6.541274 8.494937 11.013174 -1.8456714 -4.5010486 0.18150288 3.6673942 0.83718324 -0.67424434 -2.924169 -0.3364547 8.752372 -2.3112493 -5.612548 -4.576204 -1.7041373 4.2023654 1.4913661 1.6896906 4.7169595 -1.654725 -1.3867922 0.926232 -2.5713286 -5.1148753 -5.8225765 -1.6316649 1.3067076 0.948483 -0.9868415 -7.9462624 -0.56565064 5.3336887 -9.467039 -3.3172 -8.114751 -4.5011077 5.508704 -1.9202296 4.0412602 7.3441567 -0.6052315 7.721829 6.455326 -4.054738 -4.8560014 -2.7918217 10.224519 -7.617677 14.908352 4.0489397 -2.4469714 5.5128813 8.376962 -0.95860815 -12.096026 8.735167 8.174076 1.9215453 -0.31213886 -5.236822 6.4746656 7.596525 -4.5540543 -3.0241349 -4.3303885 2.5653367 9.068725 -8.8700485 -4.1387897 4.419345 -9.001609 1.1128043 8.617327 -4.2717757 -9.771854 3.2164257 -0.7479795 -2.3310263 4.541583 -1.023555 4.6099877 -9.18218 -4.6731253 -2.0747082 -10.018262 0.38408324 6.1277614 -7.484341 12.261983 8.45538 -5.4995027 -1.6976775 3.1507387 -1.5679156 7.902089 0.8502758 4.282468 -4.4607816 6.380612 4.6692443 -5.2496977 -1.5791633 6.101686 1.344155 -2.1179633 1.0496523 5.606211 0.43138513 -6.7705603 6.353892 -2.112894 -0.0841967 9.252744 -1.3806397 1.5776491 -1.9965392 -1.2875544 -4.4856267 2.0880136 -2.700612 1.1581247 -1.0968904 2.1627767 -8.847155 4.062429 5.7903147 -1.2140862 3.4277947 0.13207862 1.578397 7.238717 6.338035 -3.4668207 7.5559683 5.0084224 5.10277 6.9533434 6.061057 -2.7962024 5.656433 -2.729217 0.70696276 1.9752257 -10.593771 -9.41652 -0.05658284 -7.105997 -0.26287982 8.136785 -3.2259815 2.5390275 -1.7369517 -0.25021192 11.80788 -1.8651267 -5.35685 -0.090170264 6.3217483 -0.81199354 -0.6170814 0.4524409 0.14909442 2.3218808 -3.3821225 -2.476129 -2.1030135 -2.8872077 -0.50369847 6.8214583 -0.41907737 -4.463326 0.57088375 2.2861633 3.7954247 9.1323595 0.09414027 -7.1037426 1.0372322 3.7068021 -5.074933 3.0401342 -5.1680226 -0.80573165 -2.9610157 -4.8985333 5.3961306 -4.0899897 0.19370547 -2.41428 3.986489 2.256551 5.653559 0.98800725 -2.749023 5.2208567 9.440414 12.786884 -9.851169 3.2797136 3.4005296 3.5435138 -1.3996376 -9.760925 -5.6169496 -4.017985 8.5714855 6.9066143 -3.345789 8.090168 -2.151154 3.8478677 -3.9277763 6.140696 -2.6338844 6.9181867 -5.543847 0.4415239 -7.2204924 0.14211857 4.8454547 2.2640023 3.8593879	Nicosulfuron is a N-sulfonylurea that is 2-(carbamoylsulfamoyl)-N,N-dimethylpyridine-3-carboxamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of pyridines, a N-sulfonylurea and a member of pyrimidines.
11406885	2.4384186 3.785604 0.9693247 -8.129255 2.3533278 -6.028155 -1.7737529 7.5907907 -6.4851227 3.4876914 5.3225303 -11.264123 1.2704837 -4.3929524 -2.7539215 -4.3974123 -3.169357 6.211795 -10.6397705 -0.7446137 -7.1599536 -5.3088098 0.35395265 -16.397545 -2.76152 9.710974 0.92720836 8.694329 -7.0723147 -5.530995 1.3913364 -5.639862 -0.22754686 6.976795 6.958957 7.481808 -6.8906713 16.47524 -3.1811142 9.839098 -3.355341 -10.868213 -0.70578766 -1.9913076 -11.673439 -0.25543606 -3.7334034 4.008963 -1.0686713 8.239623 7.9339375 4.953265 6.0263877 6.9336686 5.876505 -8.314051 2.1014087 -1.2433414 1.8105273 -3.3558917 -2.9379203 -13.35165 1.8075621 14.997651 7.3440146 1.1871468 -0.9564369 -1.4317229 2.7481108 -2.1522763 -0.08320549 -2.6260874 -4.7989497 7.375663 -2.5524993 0.1251231 -0.30855346 6.2281866 1.2438022 1.5140368 -8.860624 -2.5791407 1.0177261 8.09479 2.8902779 -1.7034975 3.9036312 3.8897672 14.205877 -6.098483 3.505426 7.480298 6.2403374 -1.2489069 1.4940919 -0.8987413 1.0176762 -0.81021386 5.0733433 9.715572 6.674079 6.204902 -6.192658 -1.5748991 -9.807706 6.334711 0.979625 3.780152 4.098193 10.346263 -5.386583 7.023121 -8.690809 -1.4885546 1.505974 -2.1579418 -1.0276277 5.0540304 7.4893503 11.88528 12.96656 5.6837616 -9.607355 -1.2239046 3.6420715 -15.587702 7.7499723 12.624784 1.2135001 5.602193 13.926612 -7.8287334 -4.8270307 4.6959696 8.166256 -2.985619 5.493317 3.4964004 16.242815 -2.3916602 -8.640156 2.0020008 0.6235018 6.337947 13.526347 -17.843988 -6.7306657 12.165466 -8.680725 2.1149092 3.7991147 -0.8382716 -7.674948 3.8897572 -6.124393 4.8456507 8.110226 12.014284 16.144308 0.47801438 -10.791694 2.7140763 -6.6312833 -8.810071 8.478941 1.768952 7.656369 10.839223 -4.9308014 8.132671 4.0680394 10.953115 -1.5887032 0.7203594 -3.244908 -1.2000595 16.733599 6.652108 -15.999371 -16.84592 1.9991406 0.83327895 -6.6509633 2.0609329 9.213238 6.0613937 -2.8692079 0.24254844 7.337925 11.2958555 3.37461 14.903806 -3.8238626 -1.4357773 -1.0672162 2.0886312 0.3948242 8.459464 6.2671404 1.2238795 -8.774094 -0.7363527 3.9326866 3.797304 1.8838998 -10.218463 1.281354 0.5264151 0.7079666 1.1119864 -4.0041184 -1.2760365 6.3295517 -10.515175 0.961648 -1.4557822 -10.101348 -2.1853406 10.559124 -5.151156 -4.6909328 6.9355993 -6.1425304 5.699135 -21.844406 2.3631535 -6.554362 0.87963796 -8.37974 10.081115 -0.47822064 2.8189912 -7.1324434 -4.663293 0.72578764 0.084892035 12.471817 0.95100677 -5.048099 1.750564 -1.8672358 -4.205561 4.093447 -2.3003268 4.329737 3.916635 3.0861802 -3.9603326 -5.5427475 8.338736 7.2318144 -1.2046428 -2.1439972 3.9397244 0.58197284 -3.5447128 6.787706 -9.450556 -7.9900746 -4.286309 1.1678399 -6.9987707 -0.7551512 -5.3939514 5.9635653 -0.2076321 1.7266726 -8.732259 9.33847 -4.127226 -5.974558 -4.980769 0.8152789 3.3605459 1.0564559 12.435817 -5.7492437 -5.447002 8.268597 -5.7100077 -6.9510746 -2.0558028 -3.2771943 -2.8367422 10.668428 4.1862493 1.7951186 -0.05808331 7.5812726 6.9982476 10.040751 2.0497468 6.965277 -0.5706353 3.0853393 -9.3756275 7.1249743 -1.4060755 6.11774 6.250905	2-hydroxypentacosanoic acid is a 2-hydroxy fatty acid that is pentacosanoic acid substituted by a hydroxy group at position 2. It is a 2-hydroxy fatty acid and a very long-chain fatty acid anion. It derives from a pentacosanoic acid. It is a conjugate acid of a 2-hydroxypentacosanoate.
332427	-3.8353972 3.6619306 -0.46376395 -2.2660325 1.1919907 -9.263638 -7.1007013 -0.41530073 -1.3388996 3.9197967 8.123192 -9.39364 0.14194174 12.991128 7.1173234 2.264188 4.9474363 0.49925473 -13.183671 7.4287386 -4.0277486 -4.9948783 -1.490387 -8.1213 -1.2021972 1.353189 -1.6976713 11.941669 -1.61624 -1.364173 4.1901855 -3.382266 4.558737 4.9727454 2.9536638 2.6375275 -0.4945274 3.642345 -1.5114352 -2.606006 -4.3676443 2.9777153 0.56595886 -5.2532415 1.819896 -8.046088 8.046949 -3.8869526 1.9239495 9.402762 6.1347113 -3.4515758 4.9752636 2.96527 0.6808954 0.97807217 -5.7318754 -1.2912006 -4.4500017 -2.0971434 -4.1841826 -3.6376972 -3.7116208 6.015262 1.5232372 -5.789967 1.8831089 0.69423735 1.0583565 0.8630262 0.6110401 1.167619 -0.86551917 2.5220115 -0.30050105 -4.417147 -9.081892 11.755934 7.09932 5.272603 0.384201 -5.0267625 -0.18477799 -1.0092963 1.1002774 -2.157386 0.2747158 -4.2982044 12.614124 -4.7255588 -1.0060675 -5.10203 1.4501265 -0.90901506 0.78613394 2.18384 1.458626 1.1298337 -3.544633 -2.0899923 1.764908 -7.0217032 -9.180517 -3.2283835 7.52428 4.168702 -0.261468 -7.0902767 3.3782978 3.0943034 -4.902308 -2.5533345 -4.305167 -1.964906 11.65056 -5.533819 1.6808006 0.117908135 3.1238508 4.9572425 5.496753 1.9225962 -6.5882807 -1.1778392 9.960175 -12.608854 7.468179 7.628694 -5.7365465 3.6820335 2.5230923 1.2118968 -9.736432 2.5341263 10.638085 6.5542035 0.96181804 -2.3473892 6.618255 7.713192 -4.8425565 -0.9374902 -0.40365076 4.3995457 11.266506 -8.691113 -1.7624781 3.562604 -8.848664 3.6765676 8.263781 -2.4779859 -14.258687 2.563148 -2.9393928 4.759824 9.208366 2.0324514 4.756682 -8.077349 -8.050943 -0.5118752 -3.2963378 -3.9492552 8.425276 -3.0285594 13.458268 6.63436 -4.588694 -3.8642862 1.7500584 3.5213141 6.788851 -2.795166 1.990386 -3.0778263 5.182505 4.495071 -7.0063367 1.6768191 3.091904 -0.5882307 -9.416088 -3.7240434 5.8383203 -3.0631845 -2.706569 0.35995477 0.5154089 2.0401337 4.408152 -1.815331 1.7834313 0.44400814 -5.9328074 2.1415286 3.4596794 -1.9904594 1.07892 -0.5189137 2.7249053 -6.2081466 4.2906866 5.827133 2.6250386 -0.8872671 -2.1965053 -1.4555821 3.3441498 4.079126 -1.8569267 3.2085752 -0.08432178 -4.223979 2.4010186 2.4827716 -0.9010804 3.9128928 0.4246181 -5.1163273 5.398317 -9.432741 -6.4681826 1.5657389 -7.49924 -3.7319403 4.7637463 -1.2077585 -0.9324345 -4.1763215 4.2900095 8.259868 1.1364286 -1.597848 -3.0926847 0.7523957 -1.5078607 2.208157 -3.0262022 -2.002721 -0.0066815913 -5.301568 -3.4927409 -0.093185276 3.2098935 -1.442079 2.0815084 -0.59367216 -2.539597 1.6965092 1.9543284 6.9864883 2.641752 1.4926871 -2.9972014 -0.085722685 2.4462214 -9.4108 -2.0468142 -3.7158935 -3.1939502 -6.3105187 -4.420055 2.6549368 -7.0335917 -1.4546591 -1.710851 1.1216743 1.3812513 4.8049073 1.7074035 -4.2260003 -0.182701 7.464947 12.107215 -1.4763536 4.69106 3.8897038 2.6115637 1.0504144 -10.163579 -7.3502083 -7.7104363 6.6844783 7.992214 -7.1273355 2.6970754 -1.822082 9.169794 0.52907455 0.5145792 -0.57503945 11.222817 -2.9234052 3.5183399 -7.1155066 1.3705015 -4.085895 2.707344 6.890903	(+)-lariciresinol is a lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2S,3R,4R-diastereomer). It has a role as an antifungal agent and a plant metabolite. It is a member of oxolanes, a member of phenols, a lignan, a primary alcohol and an aromatic ether. It is an enantiomer of a (-)-lariciresinol.
56927764	0.44491014 4.0602956 -3.090176 -4.82856 -0.061026614 -5.5740027 -3.441382 1.0479707 -4.567697 4.5567584 4.252683 -6.8737803 2.9964721 -0.3075102 0.219293 -3.692169 0.45370442 -1.3608096 -8.431088 4.525095 -4.3667417 -3.4230888 -2.0808032 -7.3089056 -4.1424856 0.9595986 1.9055268 5.3430243 -4.977948 -6.334692 0.115345046 -0.4852727 0.046342835 7.7638874 2.9419258 4.9816594 -2.1293292 3.8085759 0.46704733 4.7765994 -1.7643418 1.7101676 -3.572747 0.52382123 -5.4776278 -3.291896 4.420693 -3.7536428 -1.2109618 2.767204 5.763181 2.2949157 3.7015672 4.489554 4.671431 -0.12651235 1.6788101 -1.3546895 -1.9771867 -3.8488681 0.7874162 -5.9085417 4.5142717 6.441495 -4.0227547 1.7420002 2.9132109 2.0260649 -0.49555796 3.230063 1.4046738 4.4833426 -10.965842 -1.1943755 -4.0996823 -1.2567271 -8.5393915 1.3525112 4.1124635 6.8396673 -4.6715345 -4.928391 -2.2701855 6.2916284 1.9079493 -1.247559 0.33411303 3.3051963 8.58966 -1.5291125 -4.935629 -0.666049 -0.9709999 6.055701 -0.9927198 1.5268216 3.1978016 -2.0596015 0.80015564 2.2837381 3.5890965 -2.1293745 -5.2164397 -2.5724974 1.5397289 -1.6467193 -0.4463057 -2.1471002 -0.8504603 7.4438977 -4.6849065 -3.0200348 -10.000213 -0.6523587 2.6298168 -1.103831 3.1520553 3.77331 0.10142478 5.027375 5.333196 -4.427092 -2.5330913 -0.040682286 5.6439652 -7.0159006 11.550701 5.760112 0.33734402 7.341848 8.1767845 -0.35663754 -7.5470414 8.138249 5.7295737 -3.8178408 -1.869158 -0.29177445 7.760381 2.476915 -3.8561761 -2.7845533 -1.5953305 3.3400095 8.124675 -8.595663 -2.380824 6.205191 -8.82516 1.1891922 2.8995297 -1.2605891 -4.0769863 3.4572525 -0.5299934 -0.9785836 5.4221983 3.998468 6.0960093 -6.508287 -6.6065497 -1.9450876 -7.004802 -3.300134 4.4608192 -5.681176 10.724008 6.304642 -3.2032237 -1.5242761 -0.7068927 2.7664204 4.50718 2.0676954 -0.14232968 -3.0423434 8.201023 7.219951 -5.7608204 -7.667007 4.563524 -0.25441307 -0.40830612 -0.6991966 5.5798483 1.2259088 -3.339225 1.9366418 2.572849 1.8486979 7.88255 2.0562615 2.1883042 -1.943142 -3.0988164 -1.402309 2.5317483 0.5228421 1.4260423 -2.0281858 -2.393414 -6.2327046 3.620163 6.0046325 -0.9739787 -1.0439438 2.422709 1.0303906 5.239715 2.5215614 0.10895437 1.9088794 4.2204213 1.5358521 3.3018465 6.882968 -4.253239 2.5846496 1.100065 -0.5431036 1.7542443 -2.9017873 -3.9389403 0.6664313 -9.95122 1.5803972 1.8226824 -0.56238335 -3.76881 0.8471814 1.3126795 3.6089292 -5.093529 -4.2736974 1.2326541 3.574238 1.4932104 -1.5081651 0.20144105 0.7824174 4.613171 -1.9935799 1.7329993 -1.3464442 0.05372559 -1.8525048 3.0189216 -2.3117743 -1.8092524 3.7331092 5.124799 2.881268 1.8650815 1.834456 -3.4475758 1.9559693 3.71662 -2.5887358 2.1303117 -3.1788208 0.41304803 -4.9663343 -5.7349534 -0.4492706 0.5902902 0.20685256 0.17273736 6.0412445 4.4391637 1.003988 -2.426053 -0.7362541 4.201247 3.8025627 5.462472 -6.2478275 0.7121715 1.4109129 -1.1767523 0.47819975 -5.4769187 -0.68962777 -2.7313485 3.121393 5.2091765 -0.98842776 4.3134956 1.0079968 1.0372522 -2.5926838 7.7004933 -2.767137 4.43244 -3.311759 -0.7223522 -7.935594 -0.47108674 4.392185 2.0277212 2.0794122	N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-alaninamide is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is an oxime O-ether, a member of 1,3-thiazoles, an amino acid amide and a L-alanine derivative.
3681305	1.6649147 2.440492 0.6942124 -0.17825855 -0.4718542 -1.9520423 0.8481706 2.1259425 0.81538796 1.384276 2.319546 -0.70618993 -1.0185175 0.5322223 0.021972395 -1.30109 -0.18760858 -0.09993444 -2.0368814 1.678545 -2.6308236 -1.9844749 -2.6533196 -0.3100284 -2.047828 0.41184404 -0.5424425 0.62724465 -0.86392593 -1.2507823 -1.3129097 -0.4076863 0.8162054 0.8990442 2.017201 0.771151 0.77081925 0.9608372 -0.17111626 0.17766869 -1.9551215 0.2131756 -0.25469178 -1.0291238 -1.3372582 1.5284773 1.7183481 -0.952438 -1.0604424 -1.4252573 3.0106869 -1.2316256 1.5293828 0.8864513 2.0861585 -0.51396143 -0.09394302 -0.9478381 -1.825869 -0.802384 0.9954064 -0.6710936 0.4921297 1.0863395 0.4434609 0.86344254 0.6895416 -0.02631588 0.89514995 -0.6925802 0.3447736 0.9789165 -2.3470712 0.02155602 -0.11077265 -0.18846792 -1.9885195 0.30992448 0.13553794 0.08999332 -0.08927496 -1.7720859 -0.87010133 -0.8920454 -0.5767328 -0.20462024 2.0457616 1.0345051 1.1289251 0.1119035 -0.46233934 -0.24620709 0.26001748 -0.9005205 -1.4795539 0.64963907 2.9882793 -0.5362185 1.1249343 0.28041658 1.8274124 1.0582416 -1.3692437 -0.75975394 -1.4093931 -0.95854735 0.055056468 -0.3273337 1.8634324 1.5661507 -2.3063407 -0.8260538 0.10796556 0.44000036 2.2595384 1.029655 -0.37463897 -1.8652949 1.1312435 0.37871116 2.2066245 -0.44711676 -4.1454296 0.64344656 0.23786145 -1.4272712 1.8141367 2.1623182 0.33081573 1.2972512 0.99332553 0.35986868 -1.7067877 1.0528467 2.022819 0.33248863 2.9609218 -0.5938639 2.0278559 0.5010375 0.8195008 0.5376945 -0.44306 1.3309644 2.5165906 -1.9438694 0.0028555468 2.9687848 -0.8131191 0.4820134 1.9943355 0.5859512 -2.5380926 -1.1424212 0.14660665 1.1973284 1.441342 1.853586 1.1075306 -0.1630915 -0.23863906 1.3396176 -2.0888712 -0.2142267 0.6857945 -2.2204986 1.9531347 0.4520956 -2.25347 0.25577372 1.2194749 1.6763711 0.86474675 -0.6305768 -0.39007017 -1.0310274 2.44472 1.042372 2.7746477 -0.18833426 -0.8199955 0.30616406 -1.2948277 -0.88211924 -0.2622683 -0.16726044 0.28949493 -0.10570446 0.70308834 0.09224926 0.91366905 2.786992 0.7205558 -0.16050857 -1.8543435 0.3534659 1.4841725 -0.36336517 -1.7374625 -0.45768368 -2.3749921 -1.2199727 2.1687725 2.1569464 1.1871376 0.9838246 -0.062832706 0.5994978 2.0933692 2.246689 -0.3560889 0.12341267 -0.4811393 0.092945196 -0.3117439 -0.72795296 -0.10455421 1.2738364 2.4180577 0.971541 -0.9732377 -1.2401228 -0.71244276 1.3224355 -0.8630884 -2.0009425 0.17388411 -0.5220578 -0.7081775 -0.5333251 -0.38981706 1.8512586 -0.08337204 0.8859919 -0.06639514 -0.74433315 1.4544318 -1.3957329 0.1803872 -0.51538265 1.2101686 -0.50695056 -0.7118891 -1.0131648 1.9388007 -0.038447678 -0.14822364 0.6505198 0.6143236 -0.46788868 0.6960686 -0.23835757 0.79744625 0.16765371 0.39941603 0.9109026 -0.1998098 -1.510978 -0.10739192 -0.024842888 0.29755637 0.23975027 0.44533855 -0.19311218 0.95378464 -0.74399966 0.011533454 -0.73258495 0.84135693 -0.72667426 -0.1335977 1.3802849 1.9396181 -1.3380147 1.8853422 0.9630474 0.85705703 -2.2054434 -0.27909216 0.58425224 1.4785799 -1.8698317 -1.80846 -0.09790468 1.3462944 -1.9394585 0.5406558 -0.8605178 -0.22895467 0.1866089 1.6710217 -0.16162544 0.40822443 -1.2186005 0.39013353 -0.6325985 -1.19217 1.5662364 1.1191106 1.0037458	Hydrogenphosphate is a phosphate ion that is the conjugate base of dihydrogenphosphate. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a divalent inorganic anion and a phosphate ion. It is a conjugate base of a dihydrogenphosphate. It is a conjugate acid of a phosphate(3-).
68412	-0.28247064 0.51176804 -0.48960426 0.22426294 -4.029282 -3.0918572 1.7626636 0.8776932 -0.12649177 2.921648 -0.55234706 -0.5489887 0.5120009 -0.7632104 -0.007920992 -0.16132611 4.388247 -0.4539585 -3.7759726 1.6608264 -1.798724 -2.8052988 0.47866118 -4.379412 -2.0397315 -0.005414933 1.2112106 3.0075285 -1.6326302 -1.8284743 -1.605721 0.10587014 2.8680146 3.799459 0.78684497 2.300815 1.3935565 1.2828488 0.6814699 3.778906 -1.8072677 0.85224867 1.2168118 -0.72213423 -2.4198248 0.88182235 2.0001597 -0.30607602 -1.9746678 1.2238637 1.5474317 0.73656243 1.6704516 1.4665427 2.2558308 3.88496 -0.08960209 0.94545233 0.57675356 -1.473601 1.8189595 -3.39091 1.4870754 2.9155855 -1.9919347 0.68250954 1.9573987 0.7904385 0.9427154 1.0148101 1.2962929 2.7772403 -2.6681557 0.4376611 -0.68347967 -0.71922374 -1.1067472 0.4219229 1.1803297 0.7376183 -0.90647906 -1.455815 0.11496398 1.0941852 1.6150771 -1.925574 -0.5048572 2.531249 1.4644648 0.8597628 -0.538268 -1.5290272 -0.028374843 2.0987296 -0.4071592 0.99876934 1.5153695 -0.66809446 -1.5728499 0.47312555 1.687288 0.03609784 -1.5212277 -1.3866721 0.18158728 -0.6382847 -2.745363 3.1883967 1.1530542 2.2350183 -0.48352343 -0.46838248 -1.8333745 -1.8467247 -0.23844306 -0.48446184 -0.038164552 1.5194343 0.40187427 1.5240827 -0.67740893 -0.13022304 -1.661476 -1.6767743 -1.4737071 -0.067608654 2.3708045 3.0250192 -1.765134 2.4092665 0.4023976 0.2341506 -3.631887 1.2771254 3.6907165 0.93058956 0.77137387 0.75886786 4.9202056 -0.11246836 -2.4681716 0.57109153 0.5570605 2.294382 3.8681207 -4.946341 -2.7681186 2.0498927 -0.9329344 1.662488 0.69289744 -2.763786 -2.4789717 1.9369148 -0.289406 1.5734439 3.0135508 1.513864 2.3751721 -0.14174722 -1.9758075 0.9779382 -1.5002176 -0.79753053 -2.1408114 -1.7531934 6.302993 3.1236324 -1.7667457 -0.5343931 0.9720779 1.8083036 2.5443354 1.2141458 1.1179585 -1.2996715 4.3574195 3.9379578 -2.0839508 0.26746404 2.2686586 -2.704619 -3.4444005 0.5382309 1.1746745 0.8495117 -1.6026207 1.0573403 0.27752343 0.27603573 2.973076 1.6101482 2.612301 -0.76783556 0.77928364 2.8035748 2.8363342 -0.21926919 0.27370292 -0.40621215 -2.601968 -0.8031342 1.4908788 2.0109296 -2.0484285 -0.50860023 1.4241084 -0.5904097 1.5363896 1.5608728 2.3305483 1.58218 0.2541925 0.17725578 3.1885865 1.0868442 -2.8868175 -0.44653362 3.334312 1.2572681 0.63959444 -0.3556874 -1.8963379 1.9726323 -3.885048 -2.1781015 -1.13677 3.11316 -0.06817752 0.15297845 1.9700584 2.60543 -1.1373019 1.0210465 -0.31010294 1.1741107 0.8994822 0.47864038 -2.20768 -1.289872 0.41379762 0.2383645 -1.5483679 0.7206758 0.17966509 -1.2576969 -0.4492479 -0.37627393 -2.5687666 -1.1144575 3.2835808 2.541088 0.0053510293 2.4158201 -1.6904998 0.017445587 0.9549416 -1.3502715 0.29606223 0.1476278 -0.61016595 -0.45946184 -0.51241386 -0.15052682 -0.35428527 -0.7653687 2.3763041 -1.1151412 1.3160392 -0.6874514 -0.7518598 1.1204145 1.3479519 2.30805 2.5830264 -0.034884647 -3.1363192 -0.28846347 -2.1311424 -0.2935399 -2.7173564 0.23714286 -0.71809256 -0.7949027 0.889423 -2.6972837 0.07162016 -0.968984 1.5247359 1.1406441 3.9870038 -2.6186028 3.4076111 -2.011019 -1.3315749 -3.5603037 0.48172608 1.6133953 4.276988 0.7842844	Dihydroxymalonic acid is this compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. It is a dicarboxylic acid and a 1,1-diol.
45479424	7.7660365 27.014534 -0.8124633 3.392959 4.7747917 -29.171001 10.304507 14.8306265 13.366952 8.518081 11.238071 -7.522274 -7.5276628 15.251294 3.0030975 -1.2210125 8.745246 -0.88624644 -30.61033 23.77205 -17.590778 -18.75769 -22.462435 -3.3645031 -18.865286 2.04208 -0.38464808 12.656582 -3.3375409 -2.9893064 -2.3778083 6.1628704 4.561715 9.905542 22.492102 3.13734 5.9414105 13.6818905 -3.7194557 -7.4014773 -14.102365 9.926194 -10.865362 -11.400046 -18.236713 2.7385101 7.012294 -1.7020059 -2.246678 5.139014 20.741892 -4.604475 11.617059 7.774825 22.232704 -5.2780023 -4.2969093 2.5698428 -17.593632 -13.983448 8.279851 -11.311385 12.632349 24.255966 -4.8092823 5.0981593 1.0950294 1.3971756 10.337401 0.666208 0.9583093 10.169137 -25.502842 12.547854 5.1339817 2.444619 -23.511223 12.960808 1.3948348 4.9565916 -3.2323344 -9.547853 -3.768717 -1.5687909 -5.703384 -1.4636686 19.381315 4.854812 15.818074 -6.7540607 -4.595049 -3.4777188 6.078405 -1.0581803 -9.858205 -0.5372368 23.97566 -7.844252 13.293374 -2.1419423 19.282713 11.2075 -18.800026 -6.691312 -0.42058337 -6.109493 2.2866478 -0.7617978 10.945487 15.501762 -17.667131 -4.20743 -2.7589905 3.5884633 15.750546 -4.1462092 -4.2721634 -2.7819858 11.640824 6.2566695 14.074515 4.959429 -34.718826 3.7462182 6.2604547 -16.421375 22.599644 15.103381 -7.878033 16.758007 7.7443843 8.56291 -17.703535 19.227472 30.405266 0.05163206 22.52903 -2.1919515 21.957966 16.279587 0.023674615 0.50711405 -2.8020067 9.599045 27.070375 -17.257841 -4.9536395 27.544174 -20.063448 7.293645 21.189245 4.9692717 -25.869453 -2.48481 -3.716482 13.140914 26.836176 21.772959 23.474188 -9.059817 -12.2015915 4.725979 -27.476782 1.6658757 4.854407 -10.859547 34.16507 3.4207196 -18.322973 -5.470971 15.909895 19.71079 14.508445 -6.141781 -4.653782 -4.8242893 25.166557 8.609479 10.067334 4.6059275 -9.867476 0.7006956 -9.340978 -2.3040798 11.46958 0.5930536 10.046093 -8.808439 1.9319584 -7.427586 8.886494 14.996394 12.758829 -5.1578918 -3.244274 11.363734 9.840273 -3.3882954 -14.616743 -1.9307473 -12.959157 -8.572943 18.504335 14.594823 14.040211 9.639379 -2.2632341 4.4930625 11.163485 21.948408 5.937797 -0.41276494 -8.17487 1.2842658 -3.9149575 4.6706085 -4.7136497 9.828836 19.541183 -2.2876627 -15.174792 -9.635791 -0.47227052 12.772038 -3.7987502 -17.211025 -9.492138 4.6193566 0.55691415 -2.1679604 0.84702796 11.29125 -3.983664 4.5917873 -7.8251886 -4.158572 15.978829 -9.803658 -10.746298 -7.3435607 0.93177503 4.3335223 0.67567235 -4.1767526 17.206589 -4.93996 -9.669407 -8.587761 6.0946736 -6.571448 4.575897 0.78485364 -0.23534742 4.324447 3.6480253 10.328531 -5.3848395 -21.282387 -4.213904 8.901245 -8.264256 -5.1830554 0.6070031 -3.1809745 11.021571 -7.557634 8.806296 -3.5662367 1.7901947 -8.732012 0.14970526 10.723992 9.772175 -21.959438 20.459171 15.3399315 -7.650305 -25.23301 0.758541 5.738199 14.528982 -12.82076 -12.644302 -0.8525513 6.320774 -19.169184 5.3163805 -8.755987 3.250685 -6.707768 1.9261059 -17.217052 10.28728 -6.637599 1.052936 -10.969715 -12.80743 6.7773747 11.911669 9.255761	3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 3 and 5. It derives from a myo-inositol. It is a conjugate acid of a 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate(13-).
17886	-0.6828341 6.990872 -2.967517 -2.8885248 2.5371838 -7.496711 -8.918417 2.6878967 -9.192642 8.662425 8.720371 -10.324603 2.4709935 4.945947 3.9437206 -2.1012828 0.98207265 -0.7487159 -11.047764 5.2214384 -7.105183 -2.91203 -0.005455345 -8.679801 -0.95431423 0.3496739 -1.6086183 6.3819933 -3.2476873 -8.90204 -2.8643737 -0.49287716 -0.2648145 3.250379 -0.1212032 4.9489126 -1.2570397 6.7401166 1.160569 2.2534044 -4.0644336 -0.3635286 -1.0559003 -1.2609088 -1.5367756 -0.11310612 8.38696 -5.4742174 -4.53014 2.9104428 8.257482 0.017488033 3.601773 4.059931 1.2380252 -3.340671 -3.0128586 -4.274136 -6.2811885 0.89169395 1.3324065 -1.246002 0.2893516 1.1000707 0.1731429 4.176477 1.9049314 0.4605022 -2.4104497 2.0723264 0.7667172 -2.9929295 -2.4428 4.1175566 -3.203643 -4.1165433 -2.4635334 4.419591 10.908007 4.3427405 1.2971052 -7.342525 -2.3001375 1.310174 -0.5789554 -2.6433938 2.5118363 1.9281989 7.8751903 -0.031995352 0.8890777 -3.2373223 -2.4019723 0.71089804 0.48343176 2.0120525 3.3237364 -4.2694826 -3.0624518 1.8712947 -4.359277 -0.89434624 -5.8492713 -1.8180689 2.1625786 0.66750425 2.5668583 -4.553597 2.9721706 3.7918475 -9.922557 -0.524044 -7.0672054 -3.6822767 5.498115 -2.8674393 1.0080731 2.6322582 -1.092346 6.825219 4.3438745 -2.3175318 -6.0003457 -5.834132 9.860038 -5.5297832 5.538244 9.291136 1.3710221 4.4925385 5.323646 -3.4109597 -7.6612067 4.5038776 2.2191164 1.9077955 -1.443015 -10.0349 4.1865582 2.4839964 -3.4971242 0.7350296 0.3496194 1.9674591 11.935906 -5.238217 -1.5579734 5.6346016 -6.2244697 1.5063745 9.179552 -7.3095236 -8.269201 -0.24711275 -1.0733436 -0.91069835 4.5918503 0.987627 2.9883919 -3.579943 -3.1126842 -1.1610589 -7.205406 -0.6394592 7.943658 -1.562218 11.233923 6.354905 -5.664447 -3.6133356 4.073411 0.96617913 6.911557 -0.71614957 4.8520985 -2.9899297 11.410533 2.2214503 -10.377948 -1.4587175 6.3115973 0.94496167 -7.4400244 -2.787178 2.654377 2.6484935 -7.8437753 4.5644555 -0.9003795 -1.2370343 8.828547 1.1992048 -0.83871037 -0.5059219 -7.8967485 -1.4092941 3.6591377 0.95718485 -0.66245204 -1.2297086 -1.9410985 -13.00599 2.1326668 3.5363338 4.1060286 0.35286108 2.1377518 -1.9840512 6.980863 4.635738 -5.5887446 10.499951 4.8416452 2.4985764 4.7920847 1.2317196 -2.8150933 3.4878812 -0.048640735 -5.1649256 -0.2152425 -10.060099 -6.1923923 -1.7752962 -7.5373526 0.9758739 10.823405 -4.255062 3.41171 -5.3078613 2.5211349 9.474228 1.1545336 -1.384153 -1.4545457 3.2806084 -5.4590425 0.6325053 2.0825694 -0.101189375 2.3713653 -6.7208695 -1.6561158 1.2843747 -0.99607646 -3.2407124 7.708229 -1.1304803 -4.733909 6.837159 1.128607 6.045611 7.129472 -0.81683725 -6.2890005 -2.0936608 3.965481 -6.0783534 -0.100612976 -7.171718 2.560158 -3.5956767 -3.6657858 2.7902765 -4.9251976 -0.056142505 -1.2989845 2.6586566 2.7655356 6.1298757 0.53114855 -0.7312263 3.5006366 8.855503 12.467648 -4.947254 4.2693567 4.7036257 5.556688 -0.24722521 -9.246897 -9.737159 -3.9360921 5.2078395 6.7054563 -2.427399 8.058066 -2.9170256 2.5489907 1.5434635 2.446359 2.6556673 7.1164083 -3.4647186 6.2635374 -3.690699 2.679533 3.3054988 4.0969653 3.8574562	Disperse Red 1 is an azo dye with a structure consisting of nitrobenzene substituted on the 4-position of the phenyl group with a 4-[N-ethyl-N-(2-hydroxyethyl)]phenylazo group. It has a role as a dye and an allergen. It is a monoazo compound and a member of azobenzenes. It derives from an azobenzene.
20849007	-0.16408715 3.4586911 1.845918 -2.5859158 -2.7235074 -5.170198 -1.3056934 0.9628589 -0.54042214 0.97945744 2.7728937 -3.2767186 -1.032079 0.20947623 -1.0176141 -0.46210092 -1.2765145 -0.8475921 -4.8514404 1.997945 -3.915442 -3.8995388 -1.9859118 -3.067173 -1.5783248 1.4084613 1.4411644 1.4068477 -0.82447857 -3.2971554 -0.23091057 -3.3770084 -0.9038639 1.8274553 2.7354097 2.267791 -1.1764016 2.6591399 -1.2430176 3.296821 -2.3362455 -0.9385946 -0.41680095 -0.6616928 -1.6266035 1.2781228 0.07454665 1.7467406 -2.0197322 3.2122397 3.5367348 0.67568064 1.2488737 1.5718031 2.3492994 0.17485961 1.8541893 1.3263936 -1.1768436 -0.7704628 -0.0114354715 -2.3050532 1.9437219 2.1798902 -1.1864771 0.5600798 2.5984023 0.34118629 -0.6249122 0.109261215 1.0810003 2.9477315 -2.0095234 -0.4668715 -2.5793493 -0.7338587 -2.0803492 0.46672675 -0.09480342 1.4242065 -2.4201984 -2.847227 -0.4215622 0.7514192 1.5168189 -2.3674214 1.2954694 3.16689 2.6553853 0.79115766 -0.33576322 -1.528506 -0.88818216 1.0728836 0.17331874 2.714281 0.4771955 0.49246538 -2.131542 -0.020299397 2.3752797 -0.3545256 -2.6553726 -2.816126 -0.22765386 -1.9716651 -2.1531508 2.1454206 -0.030623633 0.6137992 -1.1018282 -2.318924 -1.4426751 -0.44994038 2.6870358 -1.0987428 -0.9695405 1.0164055 1.8897502 1.7064687 1.9392402 0.5918137 -3.3793228 -0.8021529 0.2643636 -1.4129289 2.7519503 4.498598 -1.1648594 0.32965025 2.0708773 1.2924324 -2.781241 1.6662546 3.5678704 -0.025592994 -0.27424556 -0.58090794 5.7569475 -0.29069138 -1.6745286 -0.31680518 0.42633387 2.8639693 4.7034874 -4.0494256 -0.2604671 2.1278665 -0.20355558 0.80961514 0.3473828 0.70251876 -4.098951 -0.004411638 1.1570476 0.7643271 3.4893236 1.93241 2.9486194 -0.5835909 -3.1053195 0.55886406 -0.47067684 -2.4637156 0.926685 -1.6007593 4.5856543 -0.037807446 -1.4053198 2.2444804 0.06252265 3.0517147 1.2411013 -1.0105652 -1.2561927 0.27585793 4.6090045 4.2645063 -1.3961122 -4.062914 0.17134738 -0.84880555 -3.6691484 1.7011902 0.98576474 -0.79218125 -0.26798218 0.41360402 2.0275908 1.7159599 2.5438163 3.6181147 0.5394165 -0.5720107 -0.49575084 1.536906 1.6810733 1.2121693 -0.5094845 -1.2698594 -0.9652109 0.8952183 1.9779823 2.0232394 1.5974662 -0.87339956 -0.037659407 0.38020295 1.459127 1.3901464 1.7079082 -0.8495159 -0.50065446 0.7927911 0.34363663 1.4457953 -2.555363 -0.33291575 2.2347841 -0.96520776 -0.30187586 0.6065237 -0.37072462 2.4163187 -3.853154 -0.88218176 -0.935126 1.5324042 -2.219047 1.6502879 0.6730199 1.8139585 -1.4075565 -0.060760304 1.8527656 -2.1368923 1.6258473 -0.31515503 -2.142776 -1.0046415 0.710248 -0.5650583 0.1362633 -1.0020802 3.9177465 -0.18981159 -1.5702091 0.32375917 -1.058008 1.1247776 3.045552 1.7294122 -0.7031902 2.3830032 -0.10259843 -1.26919 1.6794204 -2.2313483 -0.044742115 1.0151646 1.0556076 -2.2860804 0.676388 -0.2921648 -0.20243606 1.100929 1.4745321 0.19767772 3.1166706 -2.53298 1.0328817 0.45030302 -0.7968999 1.265666 4.3927193 3.202622 0.44723547 -2.3145776 -0.67505395 -0.09363282 -0.97007847 0.2783024 -0.5770245 0.062709875 4.1567307 -0.87811476 -0.7202078 0.5118332 2.7862277 0.7902446 3.7569017 -0.5300633 3.8655052 -3.6838365 -0.7618886 -3.8475308 -2.111458 0.013433725 3.1585727 1.4320762	D-erythronate is an erythronate that is the conjugate base of D-erythronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-erythronic acid.
44176407	-2.492626 6.4806156 -7.1141586 -2.7569106 1.1813469 -15.518761 -9.368738 9.1164465 -0.7876447 4.645723 10.181901 -13.57007 -3.2889569 11.038456 9.372479 -7.203182 3.9218054 0.5679344 -19.29353 7.2162657 -10.2229805 -8.303733 -0.4018549 -9.496371 2.9954593 -1.6785876 -1.5307491 8.860391 -8.296201 -8.129017 -3.7900121 -2.071967 5.3575497 9.904636 0.662665 9.80289 -0.35303992 5.88003 1.0835621 -0.87006444 -3.3045683 2.937098 1.8158869 -6.0265207 -3.2415693 -0.030225713 14.0223255 -7.0522146 -4.974449 8.078983 9.449784 1.6906826 7.7620964 10.090312 -2.9815252 2.9456065 -9.6171665 -7.2976356 -6.3375087 -4.2964706 2.7618418 -2.0278473 -1.9724374 -1.836895 -8.779639 4.0892787 3.9338074 6.2735047 -2.4857807 6.621422 6.815847 -2.9850788 -3.4146214 -1.8959091 -5.876319 -6.8320246 -10.039941 12.099023 16.815332 16.068693 2.957846 -9.89146 -1.5633806 2.5303636 -0.29910964 -1.5689892 -4.7491302 2.0724556 10.200769 -1.4626596 -1.6584815 -8.160492 -5.3904176 2.37253 0.96859115 2.5785887 8.582404 -5.50578 -9.199772 3.1101415 -6.6864114 -6.0755334 -11.64886 -0.056806356 6.629882 0.15760042 -0.8835013 -6.07862 4.3644056 -0.2605593 -12.165402 -0.5745965 -3.2668593 -4.513477 11.634416 -1.8814368 5.8364763 1.4176787 1.2444408 16.024464 8.741049 -3.8998709 -10.210705 -7.431765 11.224202 -5.4475703 11.460281 5.5238686 -2.2269883 5.3794923 8.245524 1.2533882 -10.554437 5.856743 11.4486265 4.1885157 0.8808326 -9.083847 5.508597 12.032132 -6.132314 -3.628786 -1.6502231 4.540102 17.420843 -6.7108274 -6.221946 6.671859 -8.716023 -0.68165064 14.676689 -9.981454 -12.517798 -0.51217294 -2.3313422 0.7847624 10.10131 -0.40037662 -0.4560746 -7.64017 -0.99796313 -1.8859954 -7.4044867 -0.09067179 11.4060955 -8.790631 15.010851 5.2191257 -7.696275 -6.4630084 4.160086 0.771997 12.323103 -3.0332966 3.1338327 -0.05025965 11.537844 4.457846 -3.892789 1.0329267 8.5889225 1.3996596 -9.400836 -4.696723 4.159852 2.8437424 -8.832247 6.324271 2.1388886 -0.07557175 12.209311 1.1608964 2.625922 3.1106849 -11.867335 -7.026062 7.407864 -1.0942597 -3.201462 -4.418575 -3.395861 -18.279007 4.8783274 9.194515 0.6789932 4.567453 2.5004933 -4.142578 11.629525 6.882379 -7.1596336 13.352351 1.0560076 4.5741134 9.754968 1.4018786 -1.2103757 3.623345 -2.9108431 -5.3400707 -0.662768 -11.982418 -13.376197 -1.5844603 -8.299655 -3.9896116 10.312621 -2.586233 7.0333967 -5.4638567 4.955904 18.711533 1.2077864 -1.142473 -3.492631 0.47627705 0.13926053 0.6170053 -0.14911288 -3.377493 2.425385 -11.250763 -9.010839 3.06074 -2.2064126 -4.71834 13.094888 -0.30499566 -6.9099517 1.6483072 4.5393553 9.23238 8.7108 -0.21862674 -9.153624 -0.28113773 6.2920866 -7.963074 4.323323 -12.902215 1.751884 -8.418528 -4.287191 7.9879446 -8.35552 -3.6126854 -0.14415528 4.9059396 1.3372445 8.846951 5.451373 -1.5442665 3.1767912 19.508785 18.296856 -4.860446 6.5683804 5.1684427 2.477651 -2.203326 -12.6497135 -10.441682 -5.494615 11.315813 11.304776 -10.5896845 8.48209 -0.7983684 10.442643 0.49988225 9.695691 -3.0777366 11.796503 -5.428484 1.9392295 -8.459494 2.284956 2.2831693 7.4849057 7.9953723	Alexa Fluor 488 meta-isomer(2-) is the dianion of Alexa Fluor 488 meta-isomer. It has a role as a fluorochrome. It is a xanthene dye and an organosulfonate oxoanion.
49792046	5.2046766 25.24636 8.371224 -15.333638 7.361875 -42.06786 0.70079625 14.15229 6.0444493 11.417472 10.881647 -27.855467 -11.631708 6.413233 1.7834684 -8.862448 3.0738149 1.4323742 -53.92247 16.120132 -24.415152 -30.244959 -14.305715 -34.72839 -21.979908 23.12164 5.4652185 24.829456 -9.906591 -18.282433 4.291371 -9.671782 2.7781188 25.91699 39.97638 12.359899 -14.81806 42.49363 -4.7025747 15.719079 -22.98174 -15.716685 -7.769122 -6.2664466 -29.750196 1.1838022 -5.6911592 15.3046665 -3.7661896 40.453537 28.52 5.3228273 24.906551 13.130989 34.874603 -16.439524 -0.336633 10.156547 -6.4939103 -11.092396 3.2405286 -35.68785 9.33339 37.638165 4.0976973 1.8886466 3.1107626 2.9696002 3.8964624 -14.008742 0.2822879 3.0322576 -25.070553 21.529459 -2.573604 -3.8150926 -24.651999 27.557076 2.0309143 6.7985883 -26.334612 -16.721674 -4.6209073 17.964394 8.453171 -4.272726 24.957369 11.319888 37.038403 -16.788366 4.106666 9.099454 11.964397 -0.29259408 0.115159534 -5.13056 18.569954 1.9858842 13.94785 13.190511 26.78818 14.201729 -30.377842 -4.1117644 -4.539836 12.53146 3.3129125 9.957201 11.765967 26.50476 -23.523983 17.64035 -11.415145 -4.0985847 24.331217 -15.6999855 -8.887111 14.770428 29.214924 30.304712 38.48963 12.688182 -39.197002 -5.2925334 14.320962 -54.480198 37.090904 36.413208 -15.215797 25.727694 26.1868 -6.9198337 -24.373253 28.566175 47.329784 -1.9620575 20.521532 -0.19563724 48.635662 14.647575 -23.054708 2.4117863 6.436412 15.36477 54.6569 -40.28299 -20.645763 45.25926 -35.403072 6.9819307 24.40165 5.3923388 -30.25897 10.976444 -12.889723 17.623384 40.828625 36.770416 55.516155 -8.732862 -42.255 7.7392178 -27.69833 -15.552527 23.270712 -1.7566407 53.696682 26.568718 -24.01955 13.24312 20.802595 37.82141 8.45003 -2.7314582 -8.512879 -0.594326 46.95361 27.082453 -29.655136 -29.123919 -12.155771 4.65745 -23.611195 3.4205773 19.57767 4.329227 5.5731187 -11.623785 16.195688 16.81298 14.929891 36.67121 -1.9632783 3.055975 -0.5847223 15.234539 3.7185035 16.125391 8.412381 3.4008868 -14.899528 -4.979992 17.503382 23.646029 14.04187 -14.91731 -1.7979994 3.1007876 4.6049056 16.209146 -1.8988678 -4.2934175 -0.082549185 -20.002075 -8.311508 9.89514 -20.659931 1.5742116 29.080784 -17.888308 -12.689351 4.7860565 -9.636725 21.96566 -42.32517 -12.76385 -24.626945 3.0290623 -7.009462 20.756943 1.8055406 9.126813 -11.066961 -3.9588692 -2.737323 0.084912434 40.828445 -0.18092318 -23.898798 -3.8522973 -7.1496267 -9.918882 5.3911715 -7.594965 24.020153 9.96422 3.3403165 -17.18989 -9.806439 11.544153 16.796185 1.7698593 -9.569924 16.159525 11.885797 8.187846 9.522471 -38.45605 -22.762796 0.2612679 -6.879203 -17.708921 1.9733729 -9.959764 17.672047 -4.7490573 12.85399 -9.721789 27.8178 -10.167587 -9.743896 -4.928525 2.9044216 -0.7048698 24.941875 43.839 -13.022727 -24.200857 24.527113 -0.88198644 -4.023778 -11.61726 -8.277959 -5.817952 32.600784 -4.9381 -3.061661 -9.225834 26.162405 14.230528 20.66276 -5.689996 36.08788 -4.529894 10.787812 -34.73534 6.335646 -5.2875934 22.267307 16.404737	Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d20:0/2-OH-26:0) is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosaonyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(d20:0/2-OH-26:0).
71627247	6.708999 10.928367 5.0615497 -11.964153 2.2688627 -10.342023 -6.020746 10.834989 -7.6984153 7.250775 12.903238 -12.20108 2.8678308 -4.9346466 -2.8144104 -8.4293785 -0.41011935 10.630423 -16.581608 -0.43092158 -9.765733 -5.935894 -0.38945276 -20.000519 -6.704182 11.15561 0.22242765 15.117902 -11.095206 -10.492947 0.4955712 -8.931342 -3.047766 9.565553 14.036379 9.884762 -6.6617694 22.941181 -3.102631 11.116469 -5.426227 -13.440427 -2.2140286 -7.081558 -17.41398 1.396958 -2.2213333 5.3056893 -3.0104358 8.795453 15.495771 5.759967 11.092833 9.78134 9.724607 -12.711917 2.0659487 -3.499531 -2.2194831 -5.984554 -1.9150839 -18.036789 1.5325671 21.222181 9.885361 2.3399034 0.8218961 -3.1462255 9.589487 -4.056518 0.11276949 -1.011997 -10.307408 9.507621 -4.3079567 1.3475281 -5.5878706 10.795258 3.6390986 3.4911678 -10.593384 -4.013881 -0.10157718 10.413488 2.9756858 -0.21721262 7.710638 7.4717126 20.994776 -10.964745 4.0359263 9.90801 10.6040535 -2.8196456 -1.5046883 -1.0741059 7.122429 -1.4281397 11.016319 10.96999 10.517344 7.9012427 -9.126809 -1.9662583 -17.443142 6.802291 3.256728 -0.90815 7.0116863 16.479504 -8.715741 6.564567 -14.547338 -2.3987792 3.6010003 2.0204875 -4.834453 4.7916465 11.529919 14.071945 21.757412 4.2675595 -12.336095 -1.2514408 8.54128 -27.163282 14.747999 20.660288 2.8675034 13.709708 19.371893 -10.988507 -8.224362 8.756049 14.246077 -3.4299989 9.160343 5.028992 23.287403 2.0745568 -10.135043 1.1414335 -0.9064802 8.288119 19.638378 -26.862656 -6.5920267 20.311209 -14.616581 2.5365446 5.8556294 1.2793555 -13.964424 2.5512998 -7.5359654 6.9352393 10.713467 19.408705 26.375072 -2.6322153 -18.90748 5.24378 -10.732668 -12.878379 13.115632 -0.56086606 11.253935 15.774781 -11.903112 12.649412 9.4943695 15.969489 -1.9740882 1.7444497 -4.7643886 -2.0557642 24.449965 9.011969 -16.318316 -20.468796 1.7537051 3.2937891 -8.653868 1.7378244 10.986648 7.0038643 -2.9976096 1.5440015 9.211066 14.091569 3.3117478 24.194057 -2.7242353 -1.0447713 -2.0803947 1.425269 4.8451514 11.08425 5.8784847 2.9833372 -14.165124 -2.063448 7.3506284 8.008472 4.207616 -10.102896 1.9799044 1.2471491 2.4735725 4.1925397 -8.61001 -1.8686832 8.283384 -15.366622 -0.33676523 -2.1918511 -9.418001 -3.3064682 18.491692 -4.4395404 -6.964281 10.237666 -10.63582 9.373266 -30.622244 2.7917352 -8.507618 0.6890006 -11.281324 10.392985 2.1283364 5.787075 -8.770021 -9.509592 2.7937517 1.2374194 22.008621 -2.0682058 -8.040385 -0.2914948 -0.57182205 -3.642245 5.647371 -5.8957253 6.850242 5.2818713 3.3679187 -2.4868171 -5.0558763 13.636474 10.790218 -2.1692061 -1.9404727 1.0299314 3.5251164 -4.432694 10.733985 -13.7682085 -10.711159 -7.093221 4.6416535 -9.345546 -0.10375428 -8.070016 11.370923 -0.98920596 0.098152205 -9.970944 12.9575 -6.7670965 -8.3515215 -4.8169603 5.218133 2.8543952 3.8963761 21.151937 -5.9508567 -10.537543 12.387022 -5.5734 -6.713472 -2.1960738 -7.7352653 -3.8414028 15.054074 6.8146377 4.103131 -5.978441 10.308487 8.915744 15.784644 4.9662824 10.944433 -2.0172029 8.076296 -11.144099 6.9187713 0.8165241 6.962513 9.933271	1-oleoyl-2-myristoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate.
26295	-1.9265624 4.811992 0.5220907 -3.442281 1.62825 -5.8169937 -5.4765058 2.3162792 -3.9236639 1.500768 3.861752 -3.577245 0.6599155 5.292423 3.4082143 -1.5790572 0.85995597 0.06043851 -6.233279 3.5785744 -4.129737 -0.7361693 -0.46141037 -5.678762 -0.10443266 -0.578902 -0.9270205 5.148119 -2.0368872 -2.773017 -0.8576022 -0.73282313 2.0639515 0.96164256 -1.1948768 3.5305357 2.1164193 2.0377457 -0.3338238 0.106360644 -3.3180788 1.9710248 2.19483 -3.6368434 -1.5551839 -3.4810715 5.4346466 -2.1917298 -0.2772745 2.87158 5.777989 0.5418249 2.415035 1.3046188 -2.0682802 -1.2378583 -2.4771094 -3.5653129 -4.5371327 0.06902257 -1.5027261 -0.116782285 -1.0943406 1.368046 0.39620507 2.0362422 -1.8025591 -1.6945779 -1.1599445 2.2801256 -0.23830977 2.681769 -1.2867136 2.0371463 -2.2746608 -1.0552484 -2.5755498 5.3502464 2.3518221 4.1034374 2.6566467 -2.183898 1.5153897 -1.2817235 -1.7309343 -1.2529092 2.2819757 -2.4962294 6.331006 -0.99798876 -0.9489641 -5.9226036 -0.19104727 0.392332 1.9555551 -0.07057113 -0.0375285 0.41151795 -5.3790765 0.34867227 -1.6322218 -1.7890522 -3.7763286 -1.7290558 2.0787315 1.6465491 1.2395821 -3.8452432 1.5689747 1.0988512 -0.934149 -4.125864 -3.3867006 -2.4012072 4.386942 -3.490202 2.823563 1.0048256 0.55441463 3.1492019 0.9467725 -0.36224496 -4.4566503 -0.727406 6.4811454 -5.6267514 2.7058997 4.384146 0.7550081 -0.5065112 3.90603 0.91541505 -4.891088 0.9104279 4.5908947 3.8649077 -2.2551618 -4.555223 0.64546114 2.8880305 -2.6317866 1.0366857 0.2645422 2.8873239 9.041465 -5.7241683 -0.5234301 0.6642213 -4.3659387 2.74766 8.530601 -4.661924 -9.045271 1.1775764 -1.1970752 0.99686444 3.1489081 0.14894503 1.8551477 -5.9034724 -0.9889686 -0.70208484 -2.9516141 -1.96529 4.4681363 -1.4874284 8.39495 2.3283043 -2.0897393 -2.95315 0.17008743 -1.4457436 5.210696 -1.3794886 2.8633604 -4.1497436 3.378182 -0.88036 -5.8908763 -0.37749934 5.1091223 0.45722234 -4.746639 -1.0058628 3.1542964 0.33012038 -4.780054 2.0618153 -2.2402158 -0.13875093 5.548346 -2.478506 -0.5834734 -1.859184 -4.2910914 -2.0449736 2.2753916 0.45745787 -0.7043159 -0.49095017 0.42034498 -7.2947288 1.5859718 2.198571 0.40280735 0.091325015 -0.3664105 -1.0861881 4.58292 2.9684923 -1.5620646 5.539559 1.2213885 1.1672798 3.705395 0.9658018 -3.3490734 3.25166 0.4830379 -3.2732399 2.529172 -7.3458405 -5.3848395 -2.1658385 -5.494773 0.06850042 5.681795 -1.1448535 0.44092816 -2.7155902 1.1904806 7.249267 2.020495 -1.9835124 -2.7414694 -0.79736936 -2.1803002 0.041210268 0.6394359 -0.117185965 -0.42966542 -3.4757905 -1.482435 0.1688652 -0.24720027 -2.1938252 2.0029476 -0.6275015 -3.7818027 2.374022 -0.06351725 5.0686803 3.649932 -1.5458927 -3.5800877 -0.602967 2.4473178 -4.0695105 0.44093314 -4.28406 -2.2522476 -2.1270826 -4.3363743 1.818733 -5.0591035 -1.7725611 -2.073511 1.376541 0.23293729 3.626473 1.8680183 -1.7631222 0.39265752 6.039737 9.04675 -2.688238 2.600702 4.1035404 0.86700493 -0.2619856 -5.113211 -7.177308 -5.164141 5.227088 3.4763684 -2.065311 4.160975 -0.9998678 3.9893394 -0.09496453 1.3070089 1.7759254 5.778346 -1.0247681 2.0589964 -3.4406786 0.79341173 0.20247626 0.27920634 4.0950265	(3-phenoxyphenyl)methanol is a member of the class of benzyl alcohols that is benzyl alcohol bearing a phenoxy substituent at C-3. It is a metbaolite of the insecticide permethrin. It has a role as a marine xenobiotic metabolite. It is a member of benzyl alcohols and an aromatic ether.
11966223	0.16175114 0.57816124 0.25578696 -2.3145225 -3.1950533 -3.2498603 0.12260933 0.72929394 -0.77435344 1.0352027 1.9481858 -2.1115072 0.49336037 -0.8623827 -1.1373699 -1.5895247 -1.0634392 -0.8980075 -2.0594988 0.5110512 -2.7202055 -2.7910633 -1.7414284 -2.3034956 -1.4922519 0.018939868 1.3482072 2.366269 -0.8203883 -2.4439301 -0.6973354 -2.6032898 -0.46185365 1.5892699 1.8832316 1.4704955 -0.23455441 1.2601029 -0.00873597 3.691687 -0.71400535 0.29462838 0.10992175 -0.67786676 -1.701886 0.3893514 0.5865798 0.25776994 -0.9876053 1.4169331 3.471283 -0.039427176 0.5313942 1.9159765 2.0615363 0.3675819 1.3774174 -0.5226866 -0.74762046 -0.49158978 0.0155181885 -1.0735306 0.7763064 1.8234403 -2.292129 1.7253046 2.3005025 0.48470387 0.840016 -0.07950247 1.1577239 2.6415572 -3.2797194 -1.1618358 -1.800915 -1.1326311 -2.476052 -0.6160233 0.061333477 1.7422955 -1.9984678 -1.4193255 -1.2678435 1.3868698 1.4328747 -2.0444474 -0.5906588 1.2908424 1.136609 0.8339557 -1.2009394 0.11660277 -0.700724 1.8651863 -1.6735699 1.821941 1.2280287 -0.15277117 -1.6135567 -0.7826782 1.4135509 -1.027031 -1.4090916 -1.3747644 -1.5142301 -1.0945245 -1.6893681 -1.029073 -0.5699228 1.2147044 -0.45806232 -1.9479338 -2.2338183 0.33348978 0.964182 -0.45324725 1.2104939 1.0135691 1.1253451 1.4734325 0.95955664 -0.26726067 -0.20272836 -0.39208055 -0.15841988 -1.9966395 3.4263825 3.2240534 0.17006768 0.22061922 2.9009602 0.27792606 -3.403274 1.4263088 1.595365 0.49339372 0.04468241 0.5089871 4.703693 0.44387472 -0.8598083 -0.682766 -1.0758879 2.2843218 2.5633276 -4.1070213 -0.1766784 0.9512043 0.001641646 0.061493594 -1.1875682 -0.26570135 -3.0807815 0.14652298 1.7894629 -0.86404866 1.9135913 0.82551336 1.5397223 -0.7021382 -3.0906305 1.0825299 0.11288592 -3.0134034 -0.59065557 -2.5476336 2.141115 1.8089632 -2.726323 0.5600785 -0.35258967 2.6007056 0.1673784 1.3785594 -0.49032617 -1.6071622 2.49554 3.545096 -1.157743 -3.749006 2.1189826 0.07333763 -2.3089755 1.2873292 0.3803266 -0.276082 -2.4576545 1.6046057 0.58337885 1.5788511 2.456428 3.1154742 1.476149 -1.2511272 -0.86717755 -0.3543349 2.026657 1.0618938 0.07144832 -0.40499893 -2.2926807 0.037416495 0.83910704 2.7532635 -1.0612239 -0.4166103 1.8759284 0.63248456 1.6930268 1.4060464 0.07473104 -1.3176804 -0.50901544 -0.14437503 1.4421161 0.72535455 -1.8626796 -0.7297187 1.0584056 0.9054159 0.06551571 1.6212258 -2.1957688 0.86115336 -3.1214252 0.46073398 -0.1651533 1.2698016 -2.4036746 1.526534 0.65653753 2.0023994 -2.2342677 -1.3775942 2.0231752 0.05007629 0.97530913 -1.2987877 -0.61675084 -0.46331596 0.8030632 1.5156168 -0.108647525 -0.6815362 0.64098793 -1.3795017 -0.17258249 1.2653008 -1.7097498 -0.40800685 2.0817592 0.9954007 -0.5488006 1.2153307 -0.9851873 -0.1904404 1.1979988 -0.53593034 0.99710345 0.16048275 0.62109894 -1.5884113 -0.2766328 -0.26994202 -0.55923545 1.6560183 0.5906693 0.7030562 1.848888 -1.6532573 -0.33446872 -0.473354 1.5422574 2.756688 1.8454596 -0.70406324 1.0048256 -0.057838492 -1.1373996 -0.6256833 -2.5203545 0.6524034 -1.1999989 0.020657033 1.8923491 -0.52013505 -0.05893405 0.38536632 1.1466215 0.26485103 4.616061 0.4323949 1.7833661 -2.586602 -1.4179795 -2.9072373 -1.2806937 -0.14658764 2.0644596 0.80089784	2-methylacetoacetate is a 3-oxo monocarboxylic acid anion. It derives from a butyrate. It is a conjugate base of a 2-methylacetoacetic acid.
6992099	0.55047876 0.6915096 1.4721096 -2.2040858 -0.060701694 -2.0067253 -0.79860544 2.0309281 -0.8125981 1.6049098 2.006363 -1.3106737 -0.040623724 -1.4171307 -1.2257265 -2.3601441 -1.0704165 0.5420865 -1.3403472 -0.0605619 -2.84929 -1.6745874 -2.3485744 -2.740209 -0.1019254 2.134129 0.8741979 1.4719975 -1.0446445 -1.9141283 -1.209944 -3.393702 0.0355377 1.6712017 1.4642818 0.7522947 -0.35885167 3.110872 0.4430706 2.5930765 -1.3278074 -3.1080115 -0.002408471 -0.33012623 -2.4374099 1.0591606 0.27910858 0.757766 -1.3333395 1.5587294 2.9443343 -0.1249741 2.5298188 2.2002015 1.4053904 -1.0916078 1.3039687 -1.0720563 -0.8657248 -0.07458438 0.72238606 -1.3326062 0.42158052 1.3348038 0.18358588 0.38555422 0.39338702 -0.7530503 1.6717179 -0.76449776 0.64348114 1.3196338 -1.6099086 -0.4938981 -1.7788616 -0.44006667 -1.2718471 0.22395128 -0.21556029 1.2695686 -1.320518 -2.3818417 -0.3827623 0.8801049 0.44763583 -0.598464 0.9314037 2.5097601 0.676067 0.7965058 -0.09598106 2.1920812 0.013861261 0.1964583 -1.7905294 -0.024581254 0.56735504 0.14525709 0.08935696 -0.19975445 0.9459354 0.59398085 -1.3812264 -1.4168627 -1.9098475 0.28862932 0.6062136 -1.5769587 1.2628527 1.2189525 -1.3848041 -0.26668727 -1.8198512 0.7556051 1.5275341 0.10013692 0.9787997 -0.8312156 1.3198549 1.1205918 3.3957562 -0.48429486 -2.2747612 -1.0214076 -0.016501471 -2.910346 1.9207345 2.1279795 0.7040524 0.7212048 2.2801788 -0.86827683 -0.825478 0.5183475 0.9489225 0.45846882 1.2818178 -0.181059 4.556676 0.084537596 -0.85061574 0.12720864 0.8587332 2.7736325 2.548068 -2.6776214 0.316959 2.5567193 -1.38469 1.0013276 0.70400625 1.1852123 -2.9133153 -1.075892 0.0046254843 0.5989774 2.8636906 1.765642 2.9412582 0.18183628 -3.560615 1.0424898 -0.9304979 -2.0964346 1.57963 -2.3896205 1.1776493 1.5757942 -2.539572 2.5893373 1.1329588 1.6610359 -0.01814004 -0.19229877 0.3969045 -0.92217463 2.8026345 1.3271384 -0.9341526 -3.5092657 2.0639322 0.49451572 -0.9617141 0.5723163 1.1890166 -0.13088362 -1.2445725 0.8279264 1.1571767 2.4250677 2.3343983 4.1614876 -1.1166643 0.20489073 -3.0753279 0.763919 0.082513034 1.9610814 1.2273241 -0.06577057 -3.314808 -0.18160853 1.3059987 2.3154454 -0.6118169 -1.295022 0.67122966 1.0376217 0.6120749 1.6084297 -1.3408374 -0.13399799 0.2156592 -1.892688 0.52387553 -1.1622428 -2.436141 -1.3426219 1.8707104 -0.025878772 0.05198495 1.4321402 -1.4112601 1.8013798 -3.3229685 -0.5887631 -0.21138448 0.32989603 -2.3532426 0.81949276 -0.8583242 0.6566855 -1.7337995 -0.80661225 1.3701478 0.04143378 3.1909285 -0.5221066 0.08055395 1.4254835 1.5918043 0.4045443 -0.20925526 -0.93823475 1.3542373 -1.2197418 -0.54842997 1.242575 -1.6796789 1.3404981 2.3518472 0.22792833 -0.48539025 0.8597866 0.3589574 -0.5001224 1.7248716 -2.9329495 0.022522964 -1.3074929 1.5870526 -1.3371236 0.7519549 -0.8763541 0.86177593 0.7088506 -0.025090754 -0.67110026 2.5464008 -0.46973798 -1.716182 1.054487 2.573834 1.570837 1.5544796 0.5195317 0.90054345 -0.8748549 -1.2127374 -0.6520096 -0.8614845 -0.49737984 -1.5900228 -1.6209438 2.8339536 -0.30711147 0.08309209 -0.28305602 1.6815467 0.3849405 3.9565566 0.774963 1.4602647 -0.9777451 0.18528718 -2.5338268 -0.040937215 -0.24676096 2.42152 1.0238639	Gamma-aminobutyric acid zwitterion is zwitterionic form of gamma-aminobutyric acid having an anionic carboxy group and a protonated amino group. It is a tautomer of a gamma-aminobutyric acid.
7964	-1.2794728 2.494547 -0.90553194 -1.034088 0.9176731 -2.709158 -4.4505897 0.43562782 -2.6095412 0.1274778 2.0021303 -0.7716243 0.18182778 1.555721 1.0160797 -0.24111578 0.29665717 0.37846494 -3.926479 1.7836593 -2.0407622 0.05815828 0.7148744 -1.945843 0.4023408 -0.6883275 -1.3778452 2.0089772 0.229051 -1.9349581 -1.6285143 -1.0915145 1.6236575 0.97299486 -0.675452 2.306996 2.033566 0.18892236 0.13142286 -0.45326445 -1.9897084 0.2174082 1.7964002 -1.6652263 -1.8526953 -1.6461742 3.050459 -2.492214 -0.8588954 0.6181235 2.646088 0.5881497 1.950698 0.4624794 -1.2796277 0.31227732 -1.6818899 -2.1553614 -3.0049002 0.572476 0.040759817 0.9055307 0.30482018 1.2276064 -0.24185896 1.4508535 -0.8618115 0.23258255 -1.2447429 1.2908528 -0.023293942 2.7148921 -0.07177603 0.13290961 -0.4990803 -0.31510454 0.02970554 1.8586445 1.7661848 2.8113692 1.7280395 -1.051201 0.6541572 -0.59311557 -1.8238935 -0.87818015 1.0152266 -1.019159 3.0223625 0.299058 -0.1660032 -3.5377634 0.29482904 1.1752999 0.4346155 1.0533512 -2.0304554 0.6670263 -3.6644998 -0.24672446 -1.0492324 -0.7241703 -1.7005478 -1.3401686 0.9366568 0.7364308 0.1565369 -1.4858178 0.7608562 0.17712834 -0.19547583 -3.3630602 -1.7209212 -1.6855633 1.7806213 -1.5576929 1.9426615 1.09952 -0.9019222 1.2070756 -0.10863358 -1.5949196 -1.7025535 -0.5804255 2.7770014 -1.8605641 0.5730833 1.301452 1.0253222 -0.42347953 2.0690873 -0.5994614 -3.0431633 1.339142 2.0012167 1.7504076 -1.2182468 -2.2931101 -0.61995137 0.9795467 -0.06462856 0.43866616 0.2335897 0.6811121 3.8406558 -3.0577013 -0.75888693 0.63195956 -2.198379 0.39144266 4.0033712 -2.8266237 -3.8292313 0.7329613 0.28407043 0.011762225 1.2661191 -1.2884842 -0.60801065 -2.935226 0.2667118 -0.79168326 -2.1296086 -0.5976992 1.2775487 -0.9979625 5.161136 1.5000905 -1.1244996 -1.3112179 -0.85890573 -1.3686023 2.8093023 -0.7239892 2.4982555 -2.6304762 1.541388 -1.503648 -3.1737092 -0.60302496 3.5713143 0.70873576 -2.0178387 -0.53806406 2.0229523 0.9545387 -3.6453288 1.2411393 -1.6845002 -0.30275095 3.7539673 -0.8758789 -0.55827564 -1.696799 -2.3948278 -1.1506101 1.7621601 -0.8641667 -0.76119787 -0.6583028 1.2209163 -4.417208 1.3004533 0.83666277 0.7369636 0.16608454 0.13881889 -0.97420835 2.3944414 0.83292055 -1.0175662 3.466361 0.97907495 0.65752673 2.5491064 0.018506385 -1.7584547 0.42360863 -0.7855581 -1.1431909 1.912019 -4.074839 -1.9913955 -1.5742867 -2.265687 0.5291177 2.3656616 -2.2504973 0.81703264 -1.2964871 1.3085194 3.492958 1.8832088 0.117399156 -1.0308101 -0.19389474 -1.1533735 0.20180586 -0.023515405 0.2726951 -0.4211067 -2.080256 -0.95162 1.2695323 -1.5286868 -1.1779485 1.8021495 -0.1528877 -2.5352197 0.9325423 0.30071694 2.530679 1.6318938 -1.6240659 -1.8268931 -0.51001537 1.6016295 -0.6460664 0.20630771 -2.3235986 -1.0060172 0.35594386 -2.462789 1.5746608 -2.6895983 -1.6425846 -1.518507 0.51373136 -0.0008221157 2.2330365 1.0358415 -1.5241655 0.80456936 3.1694894 3.9869983 -2.405325 1.3463713 3.046632 -0.9364474 -0.44395268 -3.0325599 -3.3160043 -1.9969695 2.759605 0.24958497 0.36933836 2.504944 -0.9705133 1.0806545 -0.7351466 0.52243173 1.7720613 1.2845069 -1.5905464 1.7861989 -0.22755343 0.58305246 1.1837044 -0.10307854 1.2266124	Chlorobenzene is the simplest member of the class of monochlorobenzenes, that is benzene in which a single hydrogen has been substituted by a chlorine. It has a role as a solvent.
44224042	4.236111 14.05826 -9.43499 -36.965958 -16.085135 -12.518441 -13.093546 21.827477 -15.695528 33.464714 28.412893 -21.889482 28.101818 13.403459 15.41654 -30.50137 19.904318 5.608518 -52.23351 -24.592354 1.7117478 -22.370148 -19.207886 -39.462746 -18.100445 -2.9111 12.1548395 68.69632 -22.679953 -27.63778 -7.8610487 -0.3184145 12.09115 9.915757 41.502174 20.105597 -1.434572 22.570787 0.76809704 0.41463995 22.885439 -15.774839 -1.3794997 -31.555552 -37.92105 16.227602 0.3139301 8.127415 -6.351701 19.18858 31.629566 -15.18925 36.688942 38.031116 24.655575 -14.828737 -14.061002 -12.447517 -5.9721603 -29.865482 21.985708 -28.74452 5.4297385 48.693356 -17.063532 16.477934 11.147596 -15.667816 36.705902 -0.79554224 21.401451 18.479614 -49.491096 11.602903 -13.367341 4.5966864 -27.752094 11.925873 17.884201 -20.326538 -26.02381 0.75287783 -12.206682 18.428858 6.4703364 0.9035216 8.145984 -9.2269745 30.337996 -11.764885 -5.5772786 16.217329 41.98358 4.8509927 -1.6257111 -2.2831738 26.276218 -0.08275593 18.433464 -5.63534 15.378654 -0.23708439 -32.330704 -19.028831 -22.025137 19.630217 -2.8110747 -7.474345 26.60814 21.974115 -17.203358 11.451444 -47.678764 -6.428726 -13.037057 -16.717943 -20.59098 13.900722 24.920912 51.371258 40.605694 7.0509653 33.007004 18.755152 7.600798 -65.60053 38.36766 39.946575 -7.873576 38.885033 27.003063 -9.8618145 -39.045017 25.709387 40.78288 -11.578514 -1.7998585 14.608355 78.23901 38.347996 -30.022177 2.0217488 -5.2928214 30.775833 26.266861 -99.177925 -12.387702 17.150505 -61.380764 9.701866 -22.153944 -2.0045955 -66.16618 28.02881 15.951134 -7.188364 27.48625 53.80675 70.24456 -27.340216 -62.272842 17.505215 -13.989532 -38.852997 14.064135 -4.8106933 8.597524 43.66348 -30.710741 11.118549 18.807755 43.955185 -4.9770865 16.413437 -26.358152 -14.962159 52.389107 36.651497 -24.09647 -25.83901 0.39904323 1.4227647 -32.070885 -3.7624133 39.391262 14.651884 -19.005993 2.1008039 2.1052442 10.458197 2.5087862 57.25553 19.369066 -18.261696 4.8809996 8.8699255 31.168667 3.612584 8.335175 19.735624 -7.5410004 1.9749625 23.568811 22.712826 -4.2514267 -11.045769 11.150415 -16.033447 13.990238 4.569153 -27.242588 17.139141 2.4544191 -40.676273 18.944307 -12.111616 11.396886 -4.1225257 38.837223 -9.500618 -3.31318 40.654205 -31.170265 20.827383 -55.955624 25.631325 -17.72915 12.365866 -2.696584 12.330174 5.8291802 10.683405 -20.675417 -26.060986 14.170993 6.34561 19.68656 -25.378777 -19.626303 -35.435673 -7.616614 17.424992 0.99610287 -16.903196 -8.090343 15.846204 -1.9497712 -1.7052678 -14.874477 38.420162 14.914505 -4.7069964 2.767613 6.252832 8.444213 -12.671929 24.185488 -28.578962 -15.217908 -12.2578745 -7.877999 -46.62263 -19.677782 0.8457648 5.1373396 29.473637 19.243565 12.912157 19.966412 -13.315076 -22.18947 -9.988706 20.487041 11.050632 2.1660028 35.281666 -4.247912 1.1719216 19.0266 -0.8551515 -43.32954 41.11771 -29.113626 -9.677164 28.585384 -7.1489725 -5.285218 -9.472639 45.81016 33.40416 36.183197 14.415808 22.694958 11.505515 -1.4912391 -25.396267 9.622663 21.323376 13.334958 10.170216	Nonadecaprenyl diphosphate is a polyprenol diphosphate compound having nineteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
57422611	-0.7940528 1.7230506 -0.3617697 -3.5767765 0.105838835 -5.7077994 -1.820001 2.256404 -1.8267711 1.1285577 4.5886755 -5.3826566 1.2468317 3.2815278 1.5144548 -0.9526768 0.12433702 0.289511 -6.4016423 2.7575378 -4.6722283 -4.466505 -1.2411046 -4.5285344 0.94273275 0.94444597 0.5017988 3.4419708 -2.192558 -2.599362 -0.8180848 -2.5582623 2.2407098 1.8030791 0.71955377 1.8120036 0.15734279 1.7816483 0.7898777 2.450587 -2.253605 -0.5157578 0.3949382 -2.675115 -1.5084873 -0.3253613 3.1262825 -0.95330405 -0.9952377 4.219632 4.202418 0.91629636 0.8554367 2.6007295 0.09378074 0.72135496 -1.9416981 -2.0116668 -1.8593572 -0.69278836 -2.2314277 -1.7441236 0.69595647 1.6200694 -1.5094293 0.98277736 1.307261 0.70344955 -0.93464535 2.327353 2.0736709 1.3254439 -1.9583142 -0.09845929 -2.9736562 -1.9901893 -2.5979981 2.922818 2.3375835 4.216154 -0.8346536 -3.1335053 -0.4135893 -0.24677518 1.3317348 -1.314575 0.43787652 1.0457156 3.5227554 -0.6718255 -0.7573844 -2.2799046 -1.4204551 0.56742644 -0.2048069 1.4100457 1.062698 0.029770866 -4.6684055 0.21721624 2.0988626 -2.008061 -4.0641103 -2.2616014 1.6200439 -0.6463103 0.13823204 -1.9225512 0.7365379 -0.74772143 -2.296338 -2.6116588 -2.6330366 0.045551755 3.9319212 -2.0539403 3.187581 -0.8088135 2.086324 3.4334831 2.0047257 -0.6399372 -4.716969 -0.99686444 3.5892637 -3.4295106 2.9255288 5.2102747 -0.8002132 -0.4553765 3.8566055 0.70526725 -4.4296074 0.17881092 5.0966263 2.652293 -1.3343074 -2.2413287 4.7477665 1.2369635 -1.3464254 -0.45796627 0.3097581 3.6647084 6.9131756 -5.296674 -0.7626671 1.5100108 -3.298109 1.3918889 4.5221276 -1.5059334 -7.366151 0.56644654 -1.7561393 2.072513 4.6046634 1.6614902 -0.08240953 -2.8878317 -2.6049917 0.6301986 -0.6046124 -3.7794805 3.7543619 -4.1691985 7.4206004 2.103202 -1.4108015 -1.5394408 -0.9207412 1.7959945 3.0573833 -0.9155464 0.9487577 -1.6516114 4.9702153 0.97921175 -3.527822 -2.265327 4.7707615 -1.5116332 -5.67009 -1.2655923 3.2297883 -0.35685116 -3.4461699 1.1984235 0.4764604 2.1268072 4.792493 2.0694404 1.0502063 -1.606407 -4.875498 1.1097431 1.5317817 0.21334732 -0.35001284 -2.4520464 -1.8447232 -4.8816 1.5526074 1.5368962 -0.32048586 -0.79954875 0.96878505 -0.47700483 3.761246 1.9467613 -0.7201898 2.702075 -0.11966297 0.31031042 2.1885939 0.6510602 -3.2735512 1.5431688 0.82837504 -1.4329928 0.71383893 -3.0547106 -3.5330591 0.6686569 -6.0986156 -0.59658146 2.0579927 -1.4559472 -2.0808475 -1.005403 1.3769628 5.7313557 -0.55410385 -2.1752322 -0.7893734 0.35064617 0.36292398 -0.2293309 0.74832004 -0.9245383 1.7526264 -2.139543 -1.7043839 -0.35527617 1.6195767 -2.3161895 0.18601102 0.14605501 -1.8048351 1.6341844 2.048505 4.421588 0.007211987 1.8895686 -2.9625072 0.28714782 2.670881 -4.945373 1.1990713 -2.1027339 0.40882882 -3.500997 -1.7958642 1.4214934 -2.4708743 0.49878 1.2585692 1.3300726 2.5323763 1.4337374 0.13292778 -0.3655584 1.2539933 6.090258 5.664356 -2.1557462 2.9515667 2.5109072 -0.3828464 -0.8008575 -4.6709046 -4.272 -3.3748488 2.651673 5.0400233 -3.0586555 2.3381748 0.3226331 3.94267 0.040440805 4.29089 0.5638647 3.592043 -1.8523842 0.004794836 -3.2198882 1.4014556 -0.6696504 2.448965 1.884878	L-dopa(1-) is a L-alpha-amino acid anion which is the conjugate base of L-dopa, obtained by deprotonation of the carboxy group: major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a L-dopa.
91861991	-1.406439 6.5780544 3.0662792 0.8192439 0.88535476 -16.836979 0.68560517 -0.8640084 9.68641 3.6846526 -1.2814039 -5.3418684 -8.367104 6.377465 3.5904386 -1.7414238 4.1346097 -6.629082 -20.48253 9.354977 -4.564889 -11.791571 -8.847438 -4.035069 -7.491437 2.9537807 0.73828053 4.3874865 1.103366 -4.15242 1.7907692 -0.8233627 3.1624928 7.580357 14.497745 -0.92971903 -5.625001 7.7856617 1.4262242 0.0060036927 -10.04829 2.529568 -1.3931307 1.5661949 -2.6168177 0.49476045 -1.1306524 5.721972 -1.2548302 16.730602 4.756558 -2.5683837 7.704382 0.28981572 11.268709 0.84220994 -3.7109783 7.41171 -3.319368 -2.4026606 2.9010944 -6.018185 0.7985789 4.84282 -4.572598 -1.0295297 2.8523724 4.661938 -2.1351492 -6.3636045 1.0677308 4.907593 -7.169506 3.0779486 0.87322134 -5.7118425 -12.191776 9.667681 -1.005465 1.7517278 -6.244868 -6.0653577 -4.2745905 2.276961 3.7972064 -1.2823061 7.8659606 2.1123192 6.243899 -3.2038372 -0.4471826 -1.0669105 -0.9911325 1.8966739 -1.1822643 -4.3546443 6.397234 2.7020628 -0.25845882 -2.5036273 8.134495 -0.18379502 -11.036518 0.27268082 8.756827 3.2673457 0.48268998 2.8350585 1.6106799 2.8055575 -5.5081406 5.139045 4.2502613 -2.359506 12.694874 -8.299286 -3.2579122 3.440507 8.354016 6.752806 7.718321 2.0893028 -11.174596 -2.6346512 4.0940742 -15.089391 12.565531 5.939308 -10.534168 5.978247 0.34091824 3.0262973 -8.503036 12.409694 18.067318 3.3424742 5.2299566 -2.3780944 11.228934 10.329225 -6.6414022 0.3655065 4.0980015 3.1282954 17.962612 -4.0929527 -7.4107075 13.329052 -10.467631 2.4467597 8.366286 3.19729 -6.937038 2.5910845 -0.87420344 5.8574696 15.59785 7.733799 14.9887905 -3.7075524 -13.500018 0.6130928 -6.708648 -0.37364444 4.6634293 -2.2109537 23.452599 5.4051895 -7.125088 -0.5302553 6.052367 8.613739 6.7782164 -2.9712586 -2.3383777 1.327439 9.560843 8.825911 -1.840748 -1.1097045 -9.530088 1.829078 -8.056552 -1.2109748 1.5611023 -3.228001 4.124458 -8.216758 3.4904253 -1.4641206 5.278192 4.3050666 1.5135844 5.860103 -0.15262622 7.2170234 0.9045837 0.93906945 1.5770408 1.4230639 1.1325617 -1.5368676 4.864187 9.913475 5.194504 -0.9484787 -2.720813 0.5261398 -0.13010284 6.588747 1.8226907 -1.02113 -6.54261 -2.8925056 -4.440403 6.8482223 -1.1713905 0.8410278 3.9622192 -6.1464834 -2.2544956 -2.8298733 0.453907 8.547154 -3.4195719 -9.016823 -8.7186575 0.51682067 4.1393304 3.2211635 0.37838846 2.2324727 2.8924341 2.8921354 -2.760004 0.84006906 9.620358 -0.4163627 -10.357473 -4.5991726 -3.873172 -2.5993583 -1.2179872 -0.3515103 6.624129 2.2418396 0.9080765 -5.717621 -1.5576706 -1.675389 2.5616956 2.5101314 -6.0745716 5.540906 6.523784 7.5198827 -0.19897553 -12.875988 -5.434416 3.3213782 -6.6412272 -4.9193325 2.235384 -0.581104 2.0615835 -4.0671816 6.852482 4.228046 7.387271 -0.6072234 0.65196943 1.1685354 0.20289667 -0.4125163 12.467264 12.157782 -0.14440545 -5.8176336 5.4427376 5.3700933 1.8833995 -3.8131292 1.581582 -0.37786275 7.802285 -7.896847 -5.095349 -3.213075 9.607794 3.2254753 2.9707263 -5.3165007 14.06937 -0.7107645 3.6217937 -11.568207 -0.94505596 -2.7036493 5.92557 3.1342978	Beta-D-Galp-(1->3)-D-GlcpN is a glycosylglucose derivative consisting of beta-D-galactopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is a glycosylglucose derivative and a primary amino compound. It derives from a 2-amino-2-deoxy-D-glucopyranose and a beta-D-galactose.
440879	-1.6038473 2.0161145 -0.95549995 -1.702804 1.5710431 -5.2325153 -3.6537662 2.4658399 -2.79416 1.8787837 3.9424024 -1.677899 -0.5657716 1.6219772 3.0105078 -3.1229439 -0.6795526 -0.31992865 -4.7552524 2.4997594 -4.654993 -0.8105323 -0.14378709 -2.7192605 0.58304965 -1.2645831 0.14156961 1.8579471 -2.5697124 -2.4885445 -2.1999927 -1.3266207 0.06048119 2.4057748 -0.6629878 3.2840273 0.743956 1.9117829 -0.4475587 -0.46214017 -1.5844917 0.8609068 1.9819423 0.544028 -2.815803 -0.9866746 4.760267 -2.182806 -2.6069982 2.5577059 3.7617478 1.4551207 3.204763 1.8108784 -1.8993316 0.11708261 -2.0238566 -0.9873073 -3.4929254 -0.6377584 2.2009265 0.88066256 0.25262907 -0.92986965 -2.2563922 2.3025322 0.25750315 0.5401456 -0.4610163 0.7389977 0.48175696 0.7882687 -1.351207 0.43699485 -2.0429978 -1.2658318 -2.9321547 2.7971492 3.1730676 4.3343987 1.4936781 -2.1596494 -0.55652803 0.98232394 -1.541734 -1.4528046 -0.65048516 -0.18704478 3.8638284 0.6965325 -0.21291685 -3.1059635 -2.2304819 2.002409 0.27077627 1.139772 2.4365942 -1.3553859 -3.8001676 1.2922797 -3.6236656 -0.006248649 -2.971226 -0.010280177 1.3072731 -0.2467492 -0.9697277 -3.300924 1.6562682 0.624532 -5.2567487 -2.132903 -1.0285808 -1.9870107 2.629229 -0.85346055 2.160276 1.4103322 -1.2077832 4.70292 2.1546786 -1.2832133 -2.9560347 -2.6347916 4.845915 -2.6166024 3.2222335 1.4450022 0.8798911 0.9338614 3.1723895 -0.29109398 -2.2163098 2.162591 1.3910847 0.4950564 0.37786034 -4.5800695 -0.004202962 2.3230174 -1.7078084 -0.31353104 0.39722994 1.0972682 6.6518316 -1.8250046 -1.5856441 1.9222919 -1.9762027 -0.26982027 5.78825 -4.360318 -2.9527922 -0.31529433 -0.2521078 -0.6710669 1.1299165 -1.816946 0.7169392 -2.9126124 -0.39295968 -0.70877403 -3.669564 0.6886883 2.651628 -1.8659973 4.410975 1.2437683 -2.9687798 -2.2411318 1.2520448 -0.90173006 3.5154846 -0.27765208 1.9864962 -1.5977631 3.8252165 2.0091224 -2.9803152 -1.2946317 3.6324525 2.6496873 -2.430861 0.5777782 1.4613316 2.1570451 -2.4425728 1.6536267 -0.47699943 0.4970439 4.3269997 0.23554072 0.75983137 -0.5286477 -3.1123185 -2.7258632 3.0708237 0.8057474 -0.81984174 -0.8719776 -0.8172429 -7.299955 2.7865286 3.4813392 0.44442928 1.7253113 0.5785854 -0.22393382 3.6637104 3.2245784 -2.259018 3.545252 -0.37654307 1.6569664 2.7488494 0.17974526 -1.4293171 0.16727906 -1.6654239 -1.6557379 0.080922164 -3.566201 -4.1616735 -0.89800805 -2.4349942 -1.045173 3.4504619 0.27748254 1.0812404 -0.2812692 -0.2925526 5.53401 0.7984354 0.49247104 -0.9282582 -0.10440626 -0.71870756 0.12196717 -0.123344414 -1.030715 0.60465634 -2.4422925 -1.7041832 -0.46032688 -1.1208743 -0.06611508 3.6509647 -1.4704287 -2.693018 1.3140199 0.262485 3.8081589 3.2307386 -0.6899433 -3.8014324 -0.31877986 1.9741836 -1.9560637 0.7222567 -2.6531184 0.1237814 -1.2016724 -1.0178225 2.186656 -2.4793558 -2.2985766 -1.4281464 2.4064384 0.54256344 3.6017585 1.6217569 -1.3881786 1.6184841 5.383043 5.709382 -2.254629 2.1626244 1.6380376 2.0677798 -0.6651527 -3.9684293 -3.9552195 -2.6095157 4.622778 4.733285 -2.2376614 4.0535126 -1.0875441 3.5528772 0.012156561 4.1949234 -0.76944166 3.6415095 -1.4562614 0.48795527 -2.3146207 -0.53764117 1.0188999 1.6695813 1.9556286	Benzenamine sulfate(1-) is an organic sulfamate oxoanion obtained by deprotonation of the sulfamate OH group of benzenamine sulfate. It is a conjugate base of a benzenamine sulfate.
134160270	1.2105178 9.276505 -2.994541 -5.213408 -4.7460876 -11.888381 -3.17181 0.059134595 3.388075 3.2864113 9.915142 -8.936199 -4.1447196 15.393988 6.426006 1.4716461 10.865358 0.4140188 -20.68938 8.755837 -5.183402 -13.467647 -4.208494 -3.9872773 -2.3045845 -0.6493902 -0.2704127 14.082434 -0.7649304 -5.121036 1.7971758 -2.6649334 1.4489514 9.289577 11.18371 2.6885562 -3.4639218 6.9991436 -2.1099322 -4.4633536 -5.5008864 1.7141905 0.925043 -9.184477 1.1907301 -2.0682292 7.2776947 -2.7518666 1.0640185 13.100094 10.037259 -3.9976397 6.6540885 4.30927 2.680112 5.765266 -8.721259 1.1821572 -6.4706163 -2.094328 -0.46821198 -4.2487226 -3.4950979 10.21488 -5.168887 -2.6619976 4.025057 8.045316 -3.9808786 4.183973 1.3316494 0.41947627 -6.9582524 0.1980894 -0.77066034 -7.2851496 -12.417463 16.087627 11.089187 13.50556 -6.2205048 -5.831188 -1.6922034 5.0224767 1.1354946 -6.1860275 3.6500592 -6.387817 14.450817 -5.42089 -0.082606554 -3.2252166 -4.9736786 1.1237376 -3.2927172 6.8521924 2.2066936 2.9505794 -4.19923 -2.2404664 5.6240673 -12.487475 -14.984586 -2.4302397 12.926246 1.7712835 -3.7998405 -4.470432 -2.2745044 1.1428572 -8.377772 -2.1053143 1.4778491 -0.41533795 15.286854 -7.7203894 0.18856405 -1.9637578 7.2613707 9.187665 6.9382763 3.2127724 -11.808358 -2.5090053 12.013345 -13.518244 12.9418125 6.0753026 -8.935044 5.198272 4.273227 2.0113447 -17.12344 5.235224 18.830137 6.9424973 3.0290852 -3.2936053 9.234285 14.448706 -7.3624 -3.062034 -4.5978065 5.0819955 12.701246 -6.1481743 -7.3368816 7.462019 -11.600123 1.99064 9.396803 0.054592162 -21.913082 4.460753 -2.596068 2.3929002 13.559632 4.7974763 0.5535697 -9.36525 -8.103381 2.0891068 -5.923726 -2.2677834 4.6532726 -6.147505 21.772516 8.188919 -7.971927 -7.385443 -0.49937248 6.8974257 7.366872 -4.9890265 -2.985466 -1.5058533 7.241503 5.514266 -2.875213 4.2072315 -2.0111995 -0.7237342 -11.896744 -2.9129674 2.319084 -5.988147 -6.7859507 4.1513157 2.3351917 1.4418308 4.028695 7.008906 1.5200613 0.16930029 -7.0619392 0.49848455 6.0813923 -3.847863 0.3238156 2.8635325 3.4736922 -8.067954 5.4102473 9.333482 5.215182 1.3984762 -0.23891413 -2.4032695 5.7607236 5.374665 1.9154949 6.3300285 -4.171341 -2.3570585 1.132888 2.9693546 1.8821262 4.218104 -0.021493755 -2.9329562 1.2438674 -8.865711 -0.4444581 2.8078814 -8.484145 -7.7729707 0.66501987 -3.987809 2.9242067 -1.6692281 6.4149284 7.867277 4.644599 -0.44607002 -2.4800751 0.36754358 -0.22855727 -1.0149033 -3.384239 -8.609317 -2.6744263 -8.341808 -7.600027 -0.76061934 3.1521578 -3.7071486 1.0186943 -1.0448345 -2.4785314 -2.687004 4.3003216 6.512654 1.2456065 4.945042 1.129693 1.8147933 4.189281 -12.441125 3.1398103 -0.70891 -4.11479 -7.1375203 -6.8195405 0.77465785 -4.9155345 0.06557828 5.913892 2.3635793 6.479562 3.3895082 5.512492 -3.3634431 -1.50734 11.229224 14.713936 1.3841039 5.0492716 1.9364636 2.3969822 -2.6419666 -13.907041 -10.056433 -6.9835124 8.843763 9.254477 -11.555777 -2.4762893 -1.7005367 13.810183 3.566925 0.26852927 -4.1436925 16.454475 -3.467881 0.16246876 -13.897949 3.6714044 -4.364248 5.3605313 8.631558	(13R)-13-dihydrocarminomycin(1+) is an anthracyline cation that is the conjugate acid of (13R)-13-dihydrocarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3 It is a conjugate acid of a (13R)-13-dihydrocarminomycin.
126843474	6.7815547 9.650761 1.0196595 -4.435217 -5.923573 -17.919558 -3.4999115 1.3581786 7.9037747 10.643479 4.439009 -9.070443 -6.480315 11.086658 2.37006 0.4364746 12.304956 -5.9939766 -20.161427 10.43645 -10.387637 -16.349094 -12.032834 -5.10157 -13.984528 5.2362103 4.770738 17.434422 -0.13290405 -9.007814 0.6691966 0.75573266 -0.13725255 12.304076 20.397198 -0.62219477 -3.9191928 9.174319 -4.4576807 2.3109221 -12.517758 2.4703805 9.0561 -0.073164 -5.41348 -2.100839 2.3339403 2.9048975 -2.9638882 15.784181 9.555535 -6.1190763 10.859156 -1.7525645 11.698855 5.859064 -1.7130978 9.798414 -3.5345073 -0.8165473 8.715028 -10.915572 -2.2639153 13.872341 -8.090051 -2.6175728 5.0513377 7.9157896 2.5763676 -9.824062 -4.433864 7.7011256 -12.982442 2.5255952 2.7841513 -9.331389 -13.784991 12.824175 2.9294128 5.7488847 -8.150807 -6.959364 -4.1509166 9.818243 4.425802 -9.438724 9.538302 -1.516161 14.306202 -6.1496234 4.3494453 -1.6385634 -3.5248446 3.9851086 -4.862578 2.973436 5.1328773 2.586136 -3.7049506 -6.25673 6.3794703 -8.617936 -15.54314 -0.36809495 10.402795 6.843937 -9.796106 -7.314348 -5.6111937 10.581963 -13.028808 4.3231134 9.009342 -1.3183681 14.009688 -11.058066 -1.7911755 3.632134 12.322517 10.731675 9.615763 2.4446611 -10.245002 -5.0335827 8.7155 -20.491566 18.30117 9.295244 -12.410061 11.494025 4.683767 3.9945633 -15.12255 9.837849 19.51026 3.6608999 9.423879 2.1153145 15.885142 13.72915 -9.678879 1.0805957 2.850552 6.0228505 12.830019 -7.632698 -10.732289 13.22737 -11.089669 1.9543208 2.5684214 0.3741684 -11.852961 1.5659492 4.4384522 0.2717782 16.713465 8.93486 16.127293 -6.1799407 -19.452284 2.2615175 -9.825991 -5.442003 -10.084103 -5.0530524 23.87867 7.8663354 -13.315164 -3.0640802 2.7075655 10.061812 4.320023 2.957663 -4.2105308 -2.5650527 7.5597734 16.910694 -3.851245 0.91974854 -5.7555876 6.1848307 -12.843767 1.2377062 4.818162 -2.1775107 0.3787772 -6.19237 5.029934 4.6732345 11.777723 11.536865 6.0232983 -3.2824497 2.0217867 6.7808995 8.419402 3.1146712 3.2340748 5.504098 3.374961 1.71142 9.5733795 14.239429 7.1666226 4.051406 3.652399 0.7843221 3.6079192 11.225493 2.3574734 -2.8016317 -10.74557 -7.502362 -0.7752812 7.0297027 -0.25669506 -3.973255 2.0169744 -3.5222123 2.5091422 -8.256423 -5.163432 6.294544 -3.0318143 -12.499992 -10.314241 2.9903893 1.2147255 7.4007883 3.3106086 1.0413648 3.343454 1.8626106 0.9833921 4.702727 12.28523 0.1350424 -6.2227116 -10.440833 -8.221646 -2.3702202 -6.016204 2.3307686 -0.03861782 0.06652493 -1.1167558 2.1410944 -3.813228 -7.766965 7.048671 2.5889847 -8.097898 6.0922546 4.371252 13.099669 6.2958875 -12.026107 -3.2519848 6.0057273 -8.474501 -1.399876 -1.5817692 1.08218 -3.0986347 -4.2310333 4.6843405 -1.4264982 10.491136 -2.0207045 -2.2642019 -1.5263765 -0.63356423 6.3288016 16.19342 7.170592 -0.78692406 -7.0988936 0.106236905 -3.717425 -6.971196 -5.158645 2.620001 -0.7805023 5.114262 -12.45528 -13.923209 -6.3611727 14.866062 5.2346 5.667518 -5.5592012 22.08323 -0.8516323 -3.5928512 -19.94349 1.4859672 -5.226365 7.8095775 6.6917653	Cholic acid 24-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of cholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a cholic acid 24-O-(beta-D-glucuronide).
86289353	-4.3535213 2.458773 -1.3435627 -2.0287504 -0.97784954 -8.716063 -7.2470493 0.56197715 0.7574248 0.8982335 10.532117 -11.106805 -0.8305633 16.410925 8.115778 -0.8182319 5.5057483 -0.9546654 -13.8564415 7.4919977 -3.516335 -5.3279896 1.2701938 -5.945887 -0.60663843 -1.2654648 -2.5858564 9.8087 -2.744723 -2.591648 1.4764411 -0.74638224 5.678067 4.768546 1.5676143 5.574117 -1.0124778 2.8029256 2.2437124 -2.3079705 0.0789572 3.3396792 -3.4057071 -9.074804 5.5730553 -5.204914 8.895641 -6.7553754 3.3930628 6.6246943 7.2259636 -2.745995 3.6434557 5.717342 -0.3603947 2.2093532 -5.682175 -5.3386254 -4.9496026 -2.2329054 -3.8969193 -2.8343713 -4.791586 2.8392675 0.19834772 -2.56658 2.1450226 2.269775 -0.25107706 5.1474824 3.4668615 -2.4931035 -1.1081241 1.716333 -3.2811785 -4.316846 -8.963425 13.201941 9.265863 9.319622 -0.24216796 -6.552234 -0.37785563 -0.36127612 2.525461 -1.0202821 -3.0345364 -3.6150289 12.5524 -4.4479284 -3.3330133 -6.435578 0.96898776 -1.1401488 3.7382 1.6889575 3.4436378 -0.19266589 -2.4597468 0.68348265 -0.7763549 -9.444344 -7.793333 -3.226357 4.285951 3.2550638 1.2661643 -8.046401 3.4130507 0.74325424 -5.241153 -1.4261005 -5.0734725 -0.8639756 8.810692 -3.3370528 1.0515599 -1.3721052 3.4638767 6.512379 6.529742 0.14196719 -4.4837847 -2.0615518 8.976604 -9.115463 6.926922 5.3623834 -6.9893384 2.3895338 3.6966867 1.685762 -9.506439 2.43989 11.736455 6.9833064 -1.3960153 -3.8325765 3.9384632 9.507817 -4.7225156 -2.566078 -4.8414097 4.869105 11.501356 -8.052261 -1.5962797 0.85531133 -5.233136 1.0988113 9.050756 -2.9887075 -15.825085 3.4843154 -4.1778684 4.1375093 7.0667486 0.6341133 1.8593442 -8.879113 -5.2540812 0.6150294 -2.2320194 -3.1945848 13.613192 -4.704743 11.062412 7.1546154 -3.7569292 -3.4009213 2.9745688 3.329324 6.3813252 -3.2880805 2.3682942 -1.877824 5.44713 2.5648847 -4.2007985 1.9715717 4.3012176 -1.3143978 -8.686622 -4.702553 3.5355659 -3.4467916 -7.467004 5.3415427 0.5669311 1.0950329 3.502057 -2.294119 1.8327532 0.68779564 -6.5467954 -1.4630811 3.4563117 -4.010888 -1.6032888 -2.0373917 1.8486307 -7.115574 2.360251 3.705274 -0.21104059 0.3372673 -2.4067047 -1.3575132 4.7636504 2.9929113 -4.476197 6.138616 0.4520449 -0.5702218 5.044509 1.4219998 -0.89676714 7.085648 -0.88495195 -3.1794996 3.3846798 -9.579625 -6.4610925 -1.4874778 -6.3554096 -2.0840178 10.745817 -3.8678296 2.6600685 -6.5826964 3.9624994 11.279955 2.1457305 -3.73036 -3.7033646 -0.7736976 -3.0395954 0.33005747 -0.4261827 -2.0277388 0.8772106 -6.5304484 -4.8508463 -0.8402281 2.012913 -1.9428796 5.652667 -0.39784572 -3.1096482 0.9750105 -1.1245688 4.889394 7.206319 -0.1830677 -4.579057 -1.1131291 2.1940944 -6.416088 2.6704142 -7.535032 -1.3648503 -6.6898556 -5.4131665 6.163726 -7.4391766 0.3385692 -2.7831635 0.97766393 -0.26300567 5.4536004 4.929036 -4.646177 1.0791569 11.458081 11.879735 -1.9635904 6.284077 5.489492 3.9778733 -1.6011462 -11.389977 -7.7840934 -8.686706 8.390241 7.169945 -5.6958313 5.1637506 0.1935802 7.5928035 1.400618 0.9259149 1.7402114 9.246499 -4.0344353 4.1287537 -4.454702 0.28033435 -1.0642588 2.5425246 7.095511	3',5-dihydroxy-3,4',7-trimethoxyflavone(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',5-dihydroxy-3,4',7-trimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',5-dihydroxy-3,4',7-trimethoxyflavone.
74600207	-1.356355 2.3790874 0.66221756 -4.7682214 0.19486304 -7.2797585 -2.0145843 1.862997 -2.5912576 2.189201 6.0533624 -4.90757 1.8417401 0.6342091 1.548528 -2.0578878 -0.94085896 -0.088148996 -5.719558 2.9564388 -5.299718 -4.980077 -3.4207006 -6.2123227 1.1491904 1.5221863 2.4600918 4.353534 -2.0027921 -5.098857 -1.4195142 -3.9416437 1.4089708 4.4221535 1.4309762 3.925807 -0.52731586 2.9128256 2.8247967 3.5995722 -2.0655375 -1.3378454 1.0859914 -0.6083466 -2.4256494 0.32641062 4.6706996 -1.0724808 -2.5736315 5.2003508 7.3785686 0.010052636 3.1793606 3.8743672 2.0330513 -0.88363636 0.4104832 -0.9717149 -2.4332507 -0.44406295 -0.29207447 -1.8883219 0.84483945 2.1044483 -3.9723601 2.7982879 1.8324718 0.3507717 -1.617702 1.6813767 2.8057323 2.2670197 -3.8604238 -0.6062447 -4.3805656 -0.64960086 -5.330713 0.6971563 2.2142344 4.729795 -2.9060857 -3.3005834 -1.243567 1.9564776 1.7196622 -2.8983 0.21301377 1.5369319 2.7004497 0.96412116 -1.7650185 -0.73758113 -1.2659947 3.3018827 -1.3353581 1.27168 2.0593958 -1.0783869 -5.077951 -0.19222112 1.2839913 -1.1315162 -4.4000487 -1.9434457 0.38141936 -1.4667312 -1.3824638 -2.7069309 0.05414428 2.8897781 -3.8000185 -3.4146605 -3.608103 0.25400054 3.1439989 -2.8560503 2.238141 0.70068276 2.9223375 4.604036 2.5570366 -1.2869387 -3.2384295 -2.310534 4.5987 -4.589144 6.9809527 6.2044 -1.5400957 0.8777411 4.636206 1.6111083 -6.559366 2.9966874 4.453563 1.8507484 -1.9579961 -2.6309116 7.0086613 3.5038064 -1.075639 -1.4260178 1.5808098 5.5310135 8.425451 -6.2726665 -0.8170402 3.7012916 -4.1922975 0.97897935 3.3201008 -0.49339646 -8.1751175 0.8812293 0.27507246 -0.87592626 3.5906034 1.5273721 1.6886503 -3.6712894 -4.946305 1.0457077 -2.5740676 -4.0781865 3.4783525 -5.9544377 7.576057 3.8891697 -4.5643687 -0.2141456 -1.0414197 1.3633287 3.3470078 -1.2733195 2.4043508 -2.6282828 7.022992 2.9536333 -3.7371104 -3.0095458 5.8546386 -0.3856056 -4.481696 0.47030836 2.2770452 0.23522782 -5.9153457 1.4604497 0.6243609 2.5892916 6.5034485 2.9392123 0.40968537 -2.8504713 -5.921858 0.39526945 0.91163206 0.32434526 1.9499288 -1.808713 -2.529054 -5.1754766 1.245148 2.9742537 -1.7341652 -0.08685676 2.112083 -1.0471823 3.9047532 2.276471 -1.6155367 3.5447147 0.14347517 1.0204128 3.6527183 2.0198538 -4.6196036 1.1838644 1.0557092 -0.059431493 2.2329462 0.14219224 -4.7602863 0.4434506 -6.8658056 0.609182 2.689297 -1.7634223 -2.2195349 0.9571457 0.4160536 6.6325684 -1.9645016 -3.5728805 0.9497732 1.0019242 0.5128333 -0.26455954 0.37277475 -0.66597474 3.5230136 -1.0303214 -1.803339 -2.230378 0.65285164 -2.8942556 1.7668444 0.3519509 -4.2822685 3.0662727 3.7053838 4.9169497 2.240643 1.8381345 -3.502568 -0.19606306 4.2570786 -5.350932 2.1822522 -3.0342093 1.1211239 -3.9542239 -2.3030095 0.7581518 -2.3259993 1.430265 2.928165 2.694855 5.982782 0.7672213 0.2823373 -0.14096096 3.3218343 8.147975 7.2147126 -2.7542636 2.8966835 3.0041547 -0.049669623 -1.1995087 -5.609799 -3.023642 -3.1375868 2.7254267 5.4079285 -1.331853 1.4471269 0.41522008 4.818838 -0.26784515 7.582595 1.021637 4.4260097 -3.146375 0.7915717 -4.810441 0.36066175 0.1761865 4.223775 1.3707514	S-(5-acetamido-2-hydroxyphenyl)cysteine zwitterion is an alpha-amino acid zwitterion that is S-(5-acetamido-2-hydroxyphenyl)cysteine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a tautomer of a S-(5-acetamido-2-hydroxyphenyl)cysteine.
24778868	8.292525 14.313944 5.2322106 -13.698581 5.263176 -12.469467 -8.812232 9.479606 -14.168452 11.175043 21.914597 -15.872205 6.765954 0.5544017 -0.124545865 -10.070417 1.5264311 13.647318 -26.013716 1.8186257 -7.9651546 -7.8432093 0.42885184 -23.116014 -11.292681 15.080048 0.25285062 23.81135 -13.215202 -15.129473 0.62046415 -12.622709 -6.469137 10.76763 22.6057 15.162635 -6.6184487 30.56702 -2.4271648 13.720034 -3.3798862 -19.164837 -5.321362 -7.7036986 -23.412327 3.534604 -0.014805897 4.4339414 -3.2672603 9.261241 20.371227 7.7620955 16.429617 10.203732 12.456583 -17.040632 0.70528936 -2.120593 -2.167029 -9.941786 -1.4095476 -23.69025 2.4745421 27.890898 10.126281 3.8767717 2.0787592 -4.092684 12.397003 -12.279275 2.340727 -2.188824 -12.227588 11.558348 -2.8933039 5.939827 -9.452354 15.966324 6.3825927 7.3416734 -12.317215 -1.2858436 1.8240029 17.615322 3.6881711 -0.81210995 7.187147 6.6850615 27.72866 -15.297615 3.0450869 11.140249 17.146336 -5.386301 -4.4084063 -0.76642853 7.1246195 -0.521089 12.080261 14.302101 12.615324 8.745131 -10.11871 -1.6801298 -23.522655 10.522083 3.0437562 -2.735614 10.823168 22.946089 -12.97897 6.6247606 -23.639774 -6.0110664 4.778034 7.5250626 -10.047176 10.929317 14.470641 19.098732 30.657976 3.6665814 -8.900546 0.44997245 14.218315 -43.900696 22.800003 30.46688 -0.97235286 22.145231 24.655548 -17.340086 -11.004758 9.706226 18.364517 -4.2268796 10.99392 4.726863 30.287157 5.374524 -12.538072 2.3896725 2.2304513 9.696768 26.324888 -34.73938 -7.252891 27.200373 -20.090117 1.1131202 6.1715336 -0.41756663 -22.15356 4.562403 -10.568211 9.402116 8.049173 24.686852 35.885227 -4.945592 -23.40598 10.906943 -12.155952 -15.64728 21.16032 0.36651152 10.789537 24.057205 -11.558111 16.930023 11.581585 22.086237 -1.7719378 5.7449303 -3.6892636 0.23582846 34.510548 9.468655 -21.671976 -23.018003 2.3319952 5.827777 -11.431537 -2.9303055 16.74928 8.5025425 -8.238267 1.6789229 9.891425 17.222136 7.7342453 30.854942 -2.0445437 -3.6058962 1.4248563 4.780634 6.946722 14.023637 10.185373 5.477479 -13.074288 -1.077379 7.207535 4.963894 9.019747 -11.659233 1.9613912 -3.895102 4.281456 2.0296469 -11.60544 -0.5382079 11.656773 -20.280008 0.18036218 -2.4147117 -7.1012855 -5.238034 22.040195 -7.779357 -8.833792 17.206448 -14.035888 8.631465 -39.270542 4.5740843 -15.307203 -1.8093113 -10.669707 13.437361 8.523712 7.6493974 -8.999459 -14.248529 6.113876 1.9165896 27.459024 -3.4225135 -15.233937 -4.2504687 -2.8554883 -3.373893 7.628588 -7.962911 6.026871 8.088445 1.1474377 -1.7833017 -6.9154115 21.241108 13.694063 2.7368062 -0.5135884 2.1724298 6.0671277 -7.2762647 15.740679 -14.324052 -16.571104 -11.696723 8.973286 -12.30957 -3.429982 -12.311514 15.852579 0.70877105 5.8652477 -12.85132 17.8395 -7.57473 -12.649766 -5.4080873 5.7414727 4.6462927 3.41677 28.840715 -6.2389593 -8.602203 17.22918 -10.120805 -9.717205 1.198665 -10.852616 -1.0421586 18.615177 12.461745 6.693895 -8.900918 13.302138 11.950805 17.967875 6.9732366 13.920932 -3.7956088 13.065131 -12.502917 5.0367203 4.313752 7.0012207 10.644256	1-octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:4 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
4299	-2.493915 3.497632 -2.8804011 -2.7284195 4.741564 -7.2071934 -6.8519826 4.670867 -3.8713555 2.1296272 6.013813 -6.1841145 -0.795007 2.9911625 2.7444277 -2.4593806 0.28405863 0.7138015 -10.203041 3.4800627 -7.275119 -2.6280751 0.15443444 -7.041946 1.7111712 1.2278955 -0.7432047 5.7630453 -4.054303 -4.0134444 -2.3091471 -2.7864347 3.0415275 5.4980054 -0.85395783 5.6098747 0.014520727 4.805893 -0.08451765 1.1984851 -2.2991402 -1.2275023 1.6090347 -1.7909495 -5.016531 -1.6064715 6.5362663 -3.118735 -2.3047302 5.3127327 3.5274477 2.6062136 5.3283634 3.759677 -1.0892003 -0.29939064 -3.0527828 -2.447673 -4.468375 -2.8430808 0.21435872 0.7970916 2.0775 1.6760993 -2.9408708 1.9093081 0.5773249 2.3984456 -1.2105503 2.7424114 1.6686878 1.7441171 -1.341751 1.3087469 -2.5972695 -1.6309209 -3.2753122 6.343997 7.679318 8.034951 0.61569494 -3.550825 -0.5620116 1.9402816 -1.0537375 -0.85678256 -0.8624656 1.2110714 8.673372 -1.5397183 -0.7988326 -3.794656 -1.739805 2.6207688 -0.10258284 1.1235962 1.3132149 -1.3650564 -4.8259687 4.174481 -2.908884 0.41379902 -5.755994 -0.11584625 1.7512503 0.15569212 0.31914973 -3.6246781 2.7982032 3.3209035 -7.033964 -2.3962166 -3.7768044 -3.0969803 4.9944873 -2.6914895 3.4219518 2.2009702 -0.9456348 8.579714 4.17623 -1.8172114 -6.5491586 -2.8402164 6.217079 -5.2071767 5.361172 4.206857 0.7320723 3.3589685 6.8673964 -2.079814 -4.5859723 4.3504715 5.39192 1.1590937 -0.55214995 -4.494749 3.3751326 4.3228574 -2.7457385 -1.0365129 0.71816266 2.9345057 9.231433 -6.608841 -4.496565 5.8365045 -7.6860085 0.34893066 9.277027 -4.4258757 -5.0425763 0.95069295 -2.6907518 0.7842475 5.59978 0.4878767 1.9411795 -5.059672 -1.2703316 -1.8100108 -7.051579 -2.2778163 5.9365807 -3.5101187 8.424971 3.8472419 -4.669085 -2.3536928 0.77268225 -0.0733717 5.2978964 -1.7508465 2.7739308 -2.989592 6.8483033 0.7078149 -7.6916685 -3.8147032 6.332035 2.1345532 -4.143842 -1.3579443 5.740221 4.0309596 -4.260153 2.0052478 -0.34279072 1.2485127 8.770231 1.7695395 -0.19811465 -0.9052379 -4.9940033 -2.2403405 3.0364962 0.93410116 -0.8666081 -2.364319 -0.8786588 -11.400145 4.217872 3.9420729 0.98858666 1.7087436 -0.23182638 -0.5429746 5.0799565 3.1423247 -4.495901 6.181823 1.9620608 0.25719488 4.1782293 1.9260914 -3.4862413 -0.10777766 -2.460176 -2.0980186 1.1071037 -5.8123302 -6.8282323 -1.1355247 -6.5885644 -1.2627934 3.149035 -2.111362 2.0049913 -0.6128216 0.97216105 8.778152 -0.039202284 -1.3455284 -1.9180579 1.895128 2.6834078 1.3932682 -0.20091994 1.057793 0.4634032 -4.2713876 -1.2060944 1.2357284 -1.3343678 -0.77863634 6.40987 -1.3422033 -4.8913956 2.4078224 2.7721632 4.616578 4.1525207 -1.0607358 -6.141881 -1.9676747 4.1415906 -4.2469754 0.7132909 -5.89722 1.379347 -3.2459095 -2.615029 3.595919 -2.5760236 -2.5556219 -0.6042162 1.5601301 2.3270347 4.0457807 1.0927393 -2.3196416 2.128343 7.4631033 9.784797 -2.7579997 1.2285465 2.5787594 1.788985 -1.1010084 -7.1489134 -7.4188027 -3.4305348 5.364946 6.654575 -2.7598355 5.588897 -0.5657795 5.411187 -0.81699234 5.5648155 0.31205773 5.3923807 -2.6829786 2.7751458 -3.6225708 1.7155708 2.381416 1.8159333 3.5272868	N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide is a sulfonamide that is 5-chloronaphthalene-2-sulfonamide in which one of the hydrogens of the nitrogen atom is substituted by a 4-aminobutyl group. It is a sulfonamide, an organochlorine compound, a member of naphthalenes and a primary amino compound. It is a conjugate base of a N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide(1+).
121232645	-0.67844206 0.8031535 -0.5379171 -0.4783474 3.560326 -1.7405816 -1.3268216 2.572708 -2.5623305 2.3480906 1.4190897 -4.681497 -0.10989076 0.20118713 -1.1900945 -1.2568917 -0.66670775 1.0632461 -5.5482793 0.03187328 -3.361813 -0.5346735 -1.2395706 -5.5388703 -0.40898964 4.355581 -1.6870388 2.6287088 -2.981533 -2.2225845 -0.37733218 -1.215892 0.4150378 3.632622 2.4650066 0.8083479 -4.5660233 6.1034408 0.28322595 2.588184 -0.13955426 -4.477309 -2.4074504 0.6328166 -5.5946527 -0.91781235 -1.3448241 1.8177217 -0.6786945 3.0039952 1.0416422 1.2947906 2.898833 2.815184 2.0835016 -2.2553687 1.4619259 -0.5330033 -0.34366858 -3.2867599 -1.2869434 -2.9410114 2.4185946 4.110663 1.3446629 0.563104 -0.63683784 0.5267425 0.15031095 0.28849334 0.65688515 -0.14123869 -3.3367243 1.9595555 -1.3313371 -1.0504625 -0.89858514 1.4316102 1.9633292 1.4409615 -2.2077634 -0.46841446 -0.8067216 4.6916146 0.9507203 0.14007555 1.6593013 2.2161758 4.7747645 -1.2142822 -0.4834616 2.9391253 0.54044914 -0.041825823 -1.9564673 -1.4538125 1.5502884 -1.0656815 2.7962968 4.418106 2.4560766 2.817172 -1.3430307 1.1940925 -2.5876105 1.6660566 2.8060884 0.6697931 2.5736587 4.247388 -3.4848812 3.3481338 -3.7389708 -1.1616255 -0.6063557 -0.44521976 0.11369646 -0.4211945 2.6125507 3.7957401 5.0415087 1.3493903 -4.311027 -1.3313888 1.1948878 -5.631563 4.2676396 2.8775048 0.7879306 3.683659 5.0867004 -4.4515142 0.35779077 2.4935179 2.0714805 -1.4485866 1.8874794 1.0632674 5.3535547 0.10007124 -3.5899353 0.53575957 2.5384302 3.3834417 5.4819036 -3.916941 -3.0613084 5.6644516 -5.83687 0.3256486 1.5068853 -0.63852835 -1.9623023 1.1720923 -3.1550999 1.7197229 2.7715986 4.053575 6.1486745 0.19510344 -2.8090541 1.374499 -3.4798405 -2.727037 4.141796 0.4225986 2.188628 3.9243116 -0.60858357 1.9039735 1.6342137 3.25278 -0.021035507 -0.6573179 0.8589345 -1.5657734 6.6260858 1.5811753 -5.1259046 -5.779566 0.7158267 1.7832167 -0.8631934 -2.4108672 4.780618 2.5089104 -1.8432841 -0.7616419 4.1976757 3.2679667 4.40534 5.519148 -0.93968767 -1.1303483 -2.1108985 1.4537014 -1.4926395 3.5798542 3.1271486 -0.4808968 -4.2047133 -1.8243746 2.3946488 1.6203333 0.016641006 -3.3990145 -1.3128154 -0.22945024 0.17971721 0.53222144 -3.1109397 1.5829887 2.172849 -2.9991298 0.67134154 1.0112166 -2.946577 -0.158177 2.5155885 -1.9838959 -1.6030506 1.1185141 -1.6077857 2.0135517 -8.075018 -1.3392072 -2.0336654 -1.9728572 -2.6850016 3.0049117 -1.292892 2.5364823 -2.7016525 -2.2031517 0.7288798 2.250223 4.951362 -0.16115528 -0.45217815 0.5253735 0.008223075 -1.1528987 2.0262926 -0.96514714 0.38830495 0.9650266 2.7291489 -1.7063891 -1.0553155 3.3051243 1.5820289 0.59280974 -0.676632 2.5657825 -0.08147134 -0.07581169 2.9650724 -6.065528 -2.3911006 -2.0736842 1.178997 -2.5816376 -0.9283996 -2.1110556 3.4049683 -0.67854 2.391529 -1.1595924 3.4898496 -0.13477957 -2.893945 -0.38839975 2.3251057 1.5434897 0.71445453 3.251803 -1.2762022 -0.97059023 3.2761855 -2.167007 -2.7282193 -3.0152204 -2.9051356 -1.8387797 5.4300222 0.30822885 1.4418412 0.49445125 2.6520388 1.4364767 5.0238686 0.1864504 2.2285833 -0.35866058 1.6040426 -2.8824437 1.8884289 1.2479643 1.1398273 1.7954116	7-(methylsulfinyl)heptylamine is a primary amino compound that is heptylamine in which one of the methyl hydrogens at position 7 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a sulfoxide and a primary amino compound.
440892	-0.82025754 2.615428 -0.86464524 -1.9607005 -2.8503578 -4.6849227 0.25073427 0.8708594 -1.030733 0.06551374 2.072866 -4.0535407 0.19809383 0.19758649 -0.69602543 -0.25286135 -0.60234976 -0.8381934 -5.318185 2.5762866 -3.069464 -3.7468696 -0.9077249 -3.1504498 -2.1837366 0.12754074 1.1856116 1.9394579 -1.3955809 -2.7446134 -0.18166548 -1.9210876 0.17064631 3.4589052 1.9690306 3.4439998 -0.94321156 1.9567615 -0.3347797 3.980535 -1.9852343 1.1121562 -0.852021 -0.9399508 -2.7146518 0.4287801 0.63366205 0.8855104 -1.5101343 2.7819288 3.035771 1.4173863 -0.3649032 1.7496495 2.348365 1.0606735 0.65073454 1.4657707 0.38847154 -1.3166811 -0.40065286 -3.1744757 1.747724 3.7476137 -2.7271395 1.619123 3.2069316 1.6232119 0.03910835 0.80107355 1.5302861 3.3003843 -2.6054509 -0.80626875 -1.6103171 -1.7260423 -2.766824 0.5975067 0.19065595 3.149762 -2.5434484 -1.699718 -0.42500162 2.5355167 1.3313336 -3.5060081 -1.3830837 1.8989928 3.2227998 0.41758353 -0.8138488 -1.4303541 -0.4069929 2.6281252 -0.4224312 2.525607 0.4845668 -0.20150419 -2.8733344 -0.14064659 1.7960453 -0.8738316 -2.1870184 -2.332125 -0.09409304 -1.4324921 -3.5072749 1.4375863 -1.2226843 0.56119376 -0.44094968 -2.8718517 -2.0475957 -0.2548004 0.15697971 -0.7289344 0.25471213 2.5489569 0.98720044 2.2335036 -0.018906131 0.92747587 -2.1841114 -1.1059002 0.06957427 -1.2834036 3.9478693 4.0287538 -1.7780393 -0.47849315 2.645867 1.362262 -3.511288 1.4443985 3.2040374 -0.12214787 -0.9664034 0.35686344 6.1162367 -0.19764882 -1.344037 0.08789798 -0.82629716 2.3254635 4.520478 -5.252835 -1.871128 1.3288691 -0.1844465 0.4531252 -0.2375715 -1.1198266 -3.8519213 1.4503391 1.7000484 0.6166078 3.5650544 1.5853628 2.0475035 -0.9237278 -2.9488704 0.77560616 0.2535801 -2.2449963 -0.42325306 -2.0790231 5.258776 1.6605072 -1.7550534 -0.19595376 -0.9662548 2.7457013 1.6532067 0.61965436 -1.5175343 -0.51717955 5.27698 4.1265235 -2.9470217 -4.1682506 1.34489 -1.7083223 -4.307471 1.4905107 1.8211284 1.2967823 -1.8853563 0.27541277 1.9532382 1.6127886 2.937139 3.102893 2.3002956 -2.2074208 0.1633996 0.20956206 2.40414 1.2141407 0.27633107 -1.2884312 -2.2154872 1.1148732 0.79802614 2.2719722 -0.52964324 -0.8220097 1.7453598 0.21868706 2.6781216 1.3697959 2.0112545 -0.6075263 -0.28615695 0.28955 2.1358302 1.0150306 -2.911992 -0.7202719 3.0005429 -0.40038884 -1.1596247 1.2650474 -1.9165459 2.2499082 -4.3301725 0.12544212 -1.9288809 2.8623087 -2.3981519 2.3823571 1.197523 2.7725344 -2.3935983 -0.5131489 1.3203468 -0.76448846 0.49581283 -0.66599214 -1.7492602 -1.4991574 -1.0976133 1.0089084 0.27721685 0.3314079 1.4802485 -2.0194802 -1.2159386 -0.84012055 -2.1611598 -0.44262743 3.2894278 1.376025 -1.6852092 2.153362 -1.0741745 -0.36592793 1.84456 -0.8667749 0.48910594 1.5874946 0.3359967 -2.61693 -0.7831412 -0.5011095 -0.8061085 0.90430737 2.8574655 -0.48406154 2.0473804 -2.697183 0.4996165 -0.53468084 -0.13664985 2.3573635 3.3941536 1.2763426 -0.39458063 -1.2105296 -1.0797013 -1.0663521 -2.6251714 0.41302624 1.0162239 1.4086022 3.3679197 -0.9063712 -0.40368813 0.76151067 2.0392463 0.8322392 4.3316336 -1.880243 2.8859963 -3.597052 -2.0466878 -3.6562243 -1.3418047 -0.57891786 3.0152996 1.5569685	D-erythro-3-methylmalic acid is an erythro-3-methylmalic acid. It is a conjugate acid of a D-erythro-3-methylmalate(2-). It is an enantiomer of a L-erythro-3-methylmalic acid.
4098	-1.8052915 5.4385676 -3.4691784 -2.1524596 2.9456136 -3.2365696 -4.669864 3.2904854 -7.236191 5.436221 2.2975047 -2.9430506 1.8020966 4.1979556 4.4362807 -2.3620932 1.0151023 0.76009357 -6.596479 3.862674 -3.976452 -0.97094995 -0.9768828 -6.3854356 -0.752915 3.0694273 -2.1159854 4.180245 0.5559993 -7.337336 0.34363014 1.9572772 -1.278734 4.601859 2.01132 2.8915825 0.15199159 5.7535715 -0.702235 -0.9220137 -2.4139013 -0.538369 1.9368424 -2.1405172 -3.143847 -0.27187634 5.8245625 -5.557496 -0.10147748 0.28231767 4.2605205 -1.860626 5.41841 1.7258661 -0.929706 -1.4119071 0.8525721 -4.0998106 -4.1645474 -1.8725578 -3.3337932 -0.33763754 2.680488 6.016918 -2.5700295 2.5384874 -2.365015 -2.7979527 -2.7522743 1.134433 -1.8723129 2.6312613 -4.342186 1.2441227 -3.0238771 -0.16189349 -1.7913045 3.3782594 6.511132 4.2723413 1.4679258 -0.4435466 1.7074057 0.5304845 -0.8189057 1.1624918 4.968718 0.6020417 6.2983413 -0.76887435 -2.689033 -3.0892334 -1.8151696 0.23211469 -0.9672359 1.1989117 -1.9588324 -0.20501682 0.4746802 0.3958966 -2.3452625 -5.372011 -2.0686374 -1.4451466 0.4863935 2.0725288 0.7063845 -3.508612 0.004976645 2.4889479 -4.6685495 -3.0464363 -8.314035 -5.712305 2.9820824 -2.170339 2.3157153 5.152573 -2.8314943 5.729971 4.127552 -1.5729016 -3.7966063 1.205536 7.806667 -9.286212 7.4794087 4.317366 1.9683261 3.8247116 8.155926 -2.0395548 -8.29059 4.310873 6.1108985 1.8801006 -1.3287503 -5.628357 1.0048639 1.3328773 -5.3067555 2.692421 0.043159444 1.27784 5.371708 -5.527237 0.79423594 1.9738102 -7.5170865 2.5980918 7.8245406 -6.6037574 -8.201692 3.2883365 -2.4828336 -4.543475 1.954543 -1.2919326 3.843144 -7.8790026 -0.19023305 -0.3639646 -8.34866 -1.3570379 1.9094245 -1.8806447 9.38079 6.0323253 0.26544246 0.84124386 1.2355665 -2.4360642 6.154368 2.7108634 3.9768534 -5.963763 4.0740986 0.8339406 -9.673238 -1.1087266 6.546915 0.3780479 -4.3685513 -1.5347098 4.4431977 0.14662915 -5.4658847 5.4948196 -3.8217788 -1.150224 9.015308 -0.8278684 -0.6145276 -0.65260005 -1.3254175 -4.3968396 1.0365567 0.2986269 -1.2968512 0.95840794 3.9999292 -8.460252 2.0705826 0.34845504 1.7640213 0.26093984 1.4905236 -0.25208613 2.8626058 2.343944 -0.5523999 7.82604 6.415614 2.1391914 5.30468 3.0842335 -2.4730906 4.0560555 -1.2506518 -2.2010748 1.0113927 -7.9945483 -3.9043345 -1.8205018 -6.1462526 -1.0206668 5.474593 -1.6389427 1.3329537 -3.210487 2.392909 5.9398265 0.8536826 -2.2223506 0.06726102 3.8477664 -4.1344166 -0.7579601 1.7116572 0.7764996 0.06901323 -3.1380725 -1.9942954 0.13768847 -2.2117703 -0.83654404 3.4829617 -0.0088459905 -4.2937655 3.0994554 3.1019335 2.6108866 4.218126 0.11278884 -3.5273595 -1.1649871 4.398994 -4.1426954 0.17165667 -5.15376 1.1642638 -0.20300318 -3.7494156 2.8235931 -1.5375284 0.9594328 -0.44945094 0.8071029 2.2308319 6.7044225 -1.1983675 -0.365238 4.172117 5.540079 9.690924 -5.2903895 -0.3594785 2.6758761 -0.17946059 -3.3460402 -6.4384637 -5.5886545 -3.2441328 4.4172187 1.214811 -0.32492626 7.693323 -2.4110703 1.4766456 -0.6289929 2.1908221 1.2516146 3.8057306 -1.5101242 2.3665302 -6.402579 2.957375 5.5608644 3.15081 0.49552727	Methapyrilene is a member of the class of ethylenediamine derivatives that is ethylenediamine in which one of the nitrogens is substituted by two methyl groups, and the other nitrogen is substituted by a 2-pyridyl group and a (2-thienyl)methyl group. It has a role as a H1-receptor antagonist, an anti-allergic agent, a sedative and a carcinogenic agent.
4893	0.49421272 8.676751 -2.6599135 -5.328414 -0.13811195 -7.2503304 -13.998063 2.6337204 -3.4366193 4.444879 10.172729 -10.404542 -1.8723133 13.558701 4.0379567 -2.6635764 6.8089566 1.3551043 -12.491988 7.3519163 -4.138259 0.42138863 -5.4520345 -8.454204 -2.8723526 -2.0954576 -2.019762 11.473197 -3.5658813 -3.6568522 2.4331083 0.65544933 2.913251 7.530318 3.2016037 2.9806738 1.9327712 4.579257 1.8874043 -4.8247733 -2.581897 3.3340325 -0.027043402 -4.274541 1.1114239 -4.948886 7.582275 -8.429684 1.4079708 2.9764612 7.4603467 -2.3212004 3.7182193 2.4504557 -2.292519 1.3642168 -4.3076215 -4.523382 -7.2241106 -2.71345 0.49224854 -1.932543 -3.2115524 6.5092597 -2.207355 -1.3040725 -0.6583319 0.5314749 0.65921295 5.821313 0.29180792 -0.26106158 -3.3428977 0.08172141 -3.0344508 -0.68997645 -4.908546 13.24052 8.745698 9.8027115 -3.181103 -7.9849634 1.1995702 3.5506701 2.0164652 -3.6334267 -1.0549853 -1.1182879 12.668649 -6.273321 -5.3189945 -6.911614 -0.8383253 0.41934204 -1.1073468 4.0046616 -2.290095 -1.1823027 -3.3504853 1.4288414 -1.8518308 -9.389435 -7.7647142 -3.5136518 2.900031 2.9075668 1.5415388 -8.102508 1.0527 3.4374323 -3.2156994 -2.6634655 -6.3010674 -1.8912337 13.611327 -6.2665277 0.85810125 2.328625 4.9377537 6.537229 4.3488817 -2.8015718 -6.527657 1.1243734 9.730275 -9.492025 12.244778 7.049349 -2.2465365 4.6878347 3.8458185 0.7436884 -13.408495 7.570046 12.462473 4.2268295 0.08867605 -1.9073787 3.7580776 7.901344 -3.7122388 -3.7652774 -0.5092859 6.1950555 9.007639 -5.027562 -4.7541733 6.351641 -8.140267 2.147054 8.548637 -1.6731415 -11.403112 0.5971944 -3.2902355 2.0803585 5.44958 1.4587522 4.5392313 -8.754372 -5.3327093 -3.2177544 -9.064594 -4.4002357 5.970136 -8.626012 14.074298 7.25493 -3.789139 -3.1393824 -0.42582202 -3.6613896 8.66343 -3.020962 4.9823017 -1.5424734 2.4155362 3.4447079 -4.6954083 1.9664648 6.3222327 -0.70556 -3.930655 -2.054513 6.6897554 -2.0835345 -4.8816433 4.5830765 -0.9203479 2.4530034 9.422765 -5.780969 1.8217633 -1.2809384 -6.4256015 -1.1791632 1.2077336 -4.6005826 0.13431425 -0.95562536 5.8055716 -5.4369335 2.0108213 4.4388704 1.2492387 3.7036533 1.6263433 -2.1243258 6.4468346 6.5942 -1.2309847 5.924522 2.3912427 4.1859026 7.8388433 2.7330415 1.4548212 2.5376673 -4.731032 -0.19303136 7.0035243 -14.409454 -7.502257 -5.37283 -9.221605 -2.8491356 7.8313003 -6.659567 0.5618575 -3.6123013 -0.39183566 7.665955 1.4519465 -4.004856 -0.72633064 3.557604 -1.571991 1.6072153 2.6966896 -1.9699328 2.8811693 -8.609075 -7.355048 -0.7212995 -3.3601856 -2.6423206 3.7822092 2.11385 -4.7897735 1.6707019 5.7916822 5.315511 9.781043 -1.1719621 -5.498952 2.6830301 2.8821914 -7.87204 1.4130615 -9.954268 -3.5702808 -4.4546146 -6.7909284 8.645175 -7.4029117 -0.20889351 -7.862338 1.6440675 0.34161925 7.1165924 0.17104234 -1.5364575 2.7526054 7.2146287 14.675233 -7.4876337 2.7659926 1.1365272 -3.6065683 -1.4397519 -10.216458 -5.4511724 -6.436919 6.540211 4.2628922 -4.867442 5.2767878 -1.4545879 3.5564933 -4.6603837 1.2621565 -0.8640492 10.822211 -4.9247 2.298176 -7.5502357 -0.19398966 -0.16943413 -2.1198065 5.341819	Prazosin is a member of the class of piperazines that is piperazine substituted by a furan-2-ylcarbonyl group and a 4-amino-6,7-dimethoxyquinazolin-2-yl group at positions 1 and 4 respectively. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of piperazines, a member of quinazolines, a member of furans, a monocarboxylic acid amide and an aromatic ether.
18232	3.123539 3.3044944 0.2654249 -1.8215837 -0.8612719 1.7480388 -3.2337255 2.0169127 -3.2250094 2.3757288 2.1188617 -3.0167708 -2.268488 3.0577114 -1.6307892 -0.13580897 3.6368225 0.8004778 0.0029209927 1.5961454 -1.9664719 1.7891479 -5.3254375 -2.6806762 -0.66873276 0.9398029 1.1039263 4.433043 -1.5868424 -1.0105608 1.2666267 0.5452206 -1.0711632 2.199259 3.1302376 -1.4496865 0.62826306 1.4384787 -1.1980755 -1.160612 -3.213416 -1.8184874 3.5892572 0.6496711 -1.4037845 1.7220767 1.5107218 -1.7059513 -1.006484 0.43174016 1.2772756 0.3334655 -0.4245458 -1.1390529 -2.0558918 1.1414354 0.22687374 0.93009996 -1.6296387 -0.84261394 2.3597593 -2.2594523 -0.569412 2.9019136 0.5046647 0.76867455 -0.94342506 -0.19961326 0.80984217 -0.55570024 -0.21142602 -0.14897878 -0.07258603 -0.79027987 0.31704757 -1.0355018 1.7297597 6.103769 2.0087342 1.8248329 -3.324101 -2.514411 -0.58086145 2.6165762 2.4925249 -2.5817893 1.1635939 -0.23603426 6.4781923 -2.5573363 -0.2196691 -0.933354 -1.1757276 0.5544065 -2.565719 3.281691 -2.998809 -0.50164974 -1.4760242 2.2008681 0.15152526 -2.5896 -3.4723566 -0.43037742 0.011294423 1.7475833 -1.1588609 -0.1592659 -0.8125722 2.0684247 -1.1531093 0.26828676 0.051571935 -0.014916122 4.322669 -2.628476 -1.3282229 0.29197758 1.8557783 3.507602 -0.5201683 1.4321487 -2.7263792 0.9324141 1.1973009 -2.854651 3.4462907 2.1187918 1.0385106 2.7958446 1.6208125 0.27923006 -5.818534 4.12025 3.7850518 0.5510239 1.4859301 0.51209813 2.5874534 1.9641316 -1.2558386 0.6055501 2.1737335 2.526306 1.4700638 -0.86680084 -3.4766092 5.095778 -0.85116637 2.1033108 0.05214703 0.016619131 -0.30034554 0.035142366 -1.043057 -0.011216193 1.0289541 1.7025795 3.3354793 -0.54903376 -2.2259712 -1.1304119 -5.3361096 -2.2404733 -1.5704559 -2.7471974 4.4938035 2.1096294 -0.06902975 0.112129584 -1.4594133 -0.17913929 1.7578076 -1.4774281 -0.97166014 0.390558 -0.85508734 2.058081 -3.637433 -0.8767024 1.5004518 -0.05432096 -2.1110253 1.7736218 1.6470635 -0.1159178 2.4029152 0.46488154 -1.5099175 1.4127332 2.9354823 1.5420554 2.416963 0.16868806 -2.4480388 1.3115103 -0.63741225 -0.41447502 0.6649399 1.8776085 2.5504875 -0.5993072 0.8685562 2.2813697 1.9734435 1.8639776 1.0513185 -0.2505437 -1.1508332 3.3544874 1.3665905 -1.545342 -0.4724794 -0.32277915 2.1617384 -1.2565618 0.04796064 -3.785305 -0.90326476 1.114739 2.4963264 -1.4800916 -1.439073 -2.353863 -1.6292454 -1.8075298 -1.6772037 -0.5920675 -0.48276356 1.0739043 -2.5637846 -2.3329508 0.8463299 0.8793761 0.52597624 1.4418014 0.50403893 0.91547644 0.003611438 -1.4136124 -0.6839837 -3.2689714 -3.3691404 -0.33973423 -1.5380832 0.14954773 1.5507946 0.9526174 -2.4335153 0.9169496 4.329835 1.2350693 3.4605355 0.2814142 -0.66638917 1.0174038 1.5888983 -3.358142 -1.2617787 -3.3384945 -2.217083 0.33950794 -1.4358063 1.3651007 -0.73724383 -0.8707682 -0.34943146 -1.6045228 3.3586688 2.3461485 -0.62138975 0.24591301 -0.8512222 1.422884 4.2003536 -1.1377305 -3.1089845 -2.5998628 -2.9491513 -1.9528999 -3.6169825 -1.6794031 -2.456196 -1.1936435 1.7215146 -2.5714746 -0.3342301 -1.9761347 1.4916002 1.2702318 0.16804843 -0.37812313 2.8581958 0.08909732 0.55154306 -3.5222962 0.341739 -0.75485706 -0.8893559 2.3201125	2-(piperidin-1-yl)ethanol is a member of the class of piperidine in which the hydrogen attached to the nitrogen atom is substituted by a 2-hydroxyethyl group. It is a member of piperidines, a tertiary amino compound, a primary alcohol and a member of ethanolamines.
124202355	8.115196 14.555129 7.6259804 -27.038244 7.6066985 -25.354445 -7.7680755 22.041061 -14.683428 12.980073 17.500679 -35.482777 1.162486 -9.669705 -6.1046543 -14.638204 -6.8563185 19.00147 -40.91653 -0.39601195 -21.619184 -17.155008 -2.6506095 -51.81713 -12.472348 32.43385 2.5190187 33.958717 -20.895695 -19.777689 6.0363216 -18.08131 -2.155254 23.670061 32.106483 20.526434 -23.622845 55.685535 -9.490222 27.36929 -13.330109 -34.69709 -3.7466476 -7.1179347 -38.126923 -1.8537806 -11.866878 14.953359 -3.5114336 32.560062 28.53415 12.991592 24.24824 20.002438 23.725124 -29.162123 4.877307 -1.4053713 2.940572 -10.885925 -7.3597054 -43.96388 2.426357 49.380505 22.298632 2.468527 -2.625051 -1.658279 10.585321 -12.648378 -1.271435 -6.7672076 -18.766628 26.391659 -7.3993683 0.060719386 -8.176869 26.497358 4.2463913 6.196385 -30.397152 -8.331002 0.5998922 26.922827 9.80101 -3.0415316 17.76524 12.277451 47.99915 -23.67091 9.817052 23.416883 22.180342 -4.463468 3.0314584 -6.528373 7.751436 0.14159748 19.38921 29.154892 23.441929 18.927507 -23.658377 -2.3461192 -28.995832 21.727121 6.3764625 8.795525 15.059057 35.28523 -19.065863 25.517391 -27.857573 -5.9230213 10.70194 -7.9478216 -7.4376483 16.183397 27.646605 39.225967 46.69552 16.86387 -30.594864 -3.2112026 14.606403 -61.173798 30.853256 43.131172 -0.63335633 23.784943 43.563908 -26.477867 -17.064053 19.716257 32.54798 -9.744354 20.457726 11.377485 52.520744 -0.7911253 -29.508186 5.7410674 4.0109887 18.442787 47.441658 -57.253227 -22.57869 44.47682 -33.866623 4.8368607 15.456998 -0.47074413 -27.67863 13.263882 -20.591875 17.145876 27.786282 41.321533 59.643913 -2.428836 -40.891315 9.716977 -23.842768 -28.715279 28.932674 5.546665 30.917988 38.915462 -18.551125 27.383572 16.649973 36.35021 -4.3088307 3.209698 -10.676539 -3.1762612 53.2398 22.055653 -50.2127 -50.00504 0.59292436 6.4849615 -20.73001 4.6287265 27.41851 16.57573 -6.0452704 -1.4080534 22.567041 35.00898 10.606204 49.421783 -12.203087 -0.88925815 -1.634006 8.521456 2.4773955 27.255827 21.15989 7.4956036 -25.878252 -2.6607661 14.824776 15.790265 10.219989 -32.699368 2.6548061 0.6622986 1.0096211 3.996312 -14.544071 -5.0873604 17.140955 -36.04244 -2.6546001 -1.485296 -27.672897 -5.517679 35.169403 -17.674297 -14.276966 20.385048 -19.441845 19.716331 -69.98383 4.91983 -23.85249 0.72539777 -23.8228 32.39274 1.0528798 8.600727 -20.778582 -14.860121 2.1174786 1.8948518 47.03858 1.6043988 -19.99626 2.8217263 -8.289292 -14.421241 11.839477 -9.463018 15.042557 16.397121 9.648439 -14.188698 -17.136332 27.270777 23.03042 -4.017933 -7.886445 12.176006 7.5532055 -6.5233464 20.695173 -34.50013 -29.381973 -12.290602 1.8838532 -22.216848 -0.659739 -15.675541 22.040886 -1.1980478 5.338607 -25.020576 30.89689 -11.326999 -20.284925 -16.418127 3.0990112 8.971547 7.73084 47.528507 -16.205353 -19.705702 30.513742 -15.990732 -20.120222 -6.5909076 -12.072314 -10.00118 34.83422 13.893125 2.9599311 -5.391224 27.599182 23.934694 29.947714 7.8524957 27.438652 -1.108368 13.837482 -33.20546 22.296228 -4.408035 17.629292 21.070192	Glucose 6-monomycolate (C80) (Mycobacterium phlei) is a mycolate ester formed by esterification of (21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid with the 6-OH of D-glucose; produced by Mycobacterium phlei. It is a monosaccharide derivative and a mycolate ester.
23615439	-0.20315516 5.6722956 -2.4322073 -4.528722 -4.7120404 -6.041706 -2.8111918 4.775108 2.8363318 0.39215636 4.4771323 -5.7797413 0.34722823 6.9037743 0.7731859 -4.5140624 2.3646734 1.8025074 -8.114613 3.8576596 -4.853915 -7.2276754 -1.5295823 -7.0788746 -0.6444249 -1.7237718 0.74042106 5.5581555 -3.041749 -6.6120963 -3.0765483 -3.9387617 3.2141066 6.395926 3.1222727 6.7373695 0.3826136 3.1433878 1.923248 3.963009 -1.3409147 2.1124873 0.4799509 -5.311092 -0.26116756 0.2042755 6.0730023 -3.3908834 -2.2190719 1.3008407 9.970923 -1.0690871 3.0168548 8.779715 1.32522 -0.32201725 -1.8997141 -6.364434 -3.717104 0.817756 -1.3113468 -0.033514082 -4.0618734 0.397274 -4.6031427 2.4878495 2.4351687 5.3809114 -1.6569691 4.384917 4.177999 2.0728784 -5.00685 -5.518687 -6.1037755 -2.9136386 -7.5861583 4.5548043 7.4216247 9.236734 -1.5841674 -8.182931 1.3720157 1.543903 -0.23671223 -0.43242112 -2.6890595 2.1877275 3.5462816 -2.4872394 -4.6238437 -1.9626194 -2.3390784 3.01234 -2.4654732 3.2012103 3.8647687 -1.3339279 -5.1389513 0.36958933 -0.017014295 -7.6461887 -7.836655 -3.3006246 3.5688512 -2.9082787 -0.15425427 -4.6916423 -0.96690804 2.1324627 -2.281926 -3.412505 -4.661875 -1.9901497 8.347008 -1.0609827 4.1429806 -1.9095371 4.356119 6.2336707 6.6276665 -5.3037343 -7.7107706 -4.1514287 6.803484 -4.3143916 11.031181 4.276104 0.27106506 2.2072413 6.454725 0.96498764 -10.739234 2.6641812 11.046993 4.5591097 1.7093912 -3.1926577 7.4107194 9.265269 -2.1088328 -4.0256944 -5.033051 5.286281 7.821402 -4.0550385 -2.4206612 3.1010365 -3.1490462 0.64801276 5.147045 -0.5855585 -14.055241 -1.2486949 0.8487187 -1.8605897 7.851612 -0.7076286 -1.6289468 -6.5001793 -3.551881 1.858381 -4.7572794 -1.5521071 4.6315694 -10.355895 9.4417925 3.0284686 -4.505263 -1.165477 -1.3074241 -2.6656973 6.575122 -2.1024325 1.6282821 -2.1546173 3.4330754 3.6793413 3.2233205 1.7048849 6.232901 -1.6160315 -4.762508 -1.88977 0.63390744 -5.889068 -8.097853 7.144359 0.5736995 -0.011412606 8.021797 2.9456892 0.7937465 -0.14908001 -8.427438 -2.1690423 3.689634 -2.2089043 -2.305381 -3.4876378 -3.1342077 -7.7719235 1.4404222 6.795188 -1.1612992 3.5900536 3.2292314 -3.0173154 7.344074 3.8292413 -0.6204056 7.002028 2.8686666 4.5044675 8.268263 0.6339969 -3.31417 0.80407536 -0.345111 0.16907205 1.8657857 -7.19127 -6.4064565 -0.2417601 -8.848141 -2.2277148 7.3841767 -4.7471647 0.23179144 -6.738815 0.95462966 8.684035 0.07264334 -4.099264 -0.08868104 -0.12551749 1.4552765 -2.6525033 3.9796975 0.17957816 2.9843318 -8.073548 -6.904948 -0.35990918 1.2874063 -6.0061007 7.041978 3.962052 -2.1873455 -0.86481917 7.4325676 4.0223894 2.5776675 -0.060263842 -3.8840246 1.1681777 5.1441317 -5.0494466 4.5733514 -7.255465 1.2734001 -6.385742 -5.955004 2.8157651 -6.996598 1.6976155 -0.8204403 2.6070402 2.7664301 1.2345374 2.960217 1.5918052 5.343012 13.181486 8.175713 -3.3229141 6.819996 1.4647036 -2.1778834 -2.9701357 -7.820392 -5.4944096 -3.753798 3.8087633 5.440178 -4.6627436 2.3220875 -0.58831143 4.2649636 -1.7887541 5.231259 0.8216398 6.4824786 -3.610408 1.2316139 -6.0233417 1.7375151 0.67346996 2.6052032 6.241864	Pyrroloquinoline quinone(3-) is trianionic form of pyrroloquinoline quinone arising from deprotonation of the three carboxy groups. It has a role as a cofactor. It is a conjugate base of a pyrroloquinoline quinone.
91819754	9.04625 20.759535 6.9304256 -10.985632 6.511628 -25.508875 -6.06901 18.02528 2.310375 15.161524 19.76519 -16.512413 -0.17815754 6.2570987 4.784441 -13.055042 4.5527062 2.9084444 -34.370052 10.923543 -22.533142 -18.786974 -18.10108 -22.526 -18.30777 11.495813 4.9842567 21.4902 -11.180533 -16.691599 -1.0725142 -5.0807867 1.9059923 17.713346 22.918968 10.792985 1.3971827 25.088879 -1.1638005 8.422379 -13.529546 -5.8752537 -4.2591095 -8.631475 -21.630909 0.98807985 6.4523993 0.6693194 -4.7121563 9.323597 26.180607 0.6985039 16.743748 13.058105 20.066973 -9.622054 2.583592 -2.947457 -8.260628 -13.269341 5.074264 -16.641487 7.7967024 18.914946 0.8286335 -0.5701276 7.546049 1.4061456 7.541664 -0.7461244 1.1872278 6.5211067 -20.79547 9.7678995 -2.915287 2.2040231 -19.432493 10.422367 7.1957593 6.4331846 -11.8059225 -11.564276 -0.932769 11.293684 3.6369188 -2.7352715 13.285269 9.379899 21.940973 -11.911157 -2.9726214 3.1743827 10.496434 2.090484 -8.335515 -0.7049357 15.346293 -1.7096381 7.9402575 7.7550983 12.833018 10.120155 -13.102246 -1.7916319 -7.5883546 0.2672235 1.9118093 -1.9059386 10.7187605 25.37295 -20.037663 -1.1979307 -16.594524 -3.6776903 15.306291 -0.0006631948 -4.6110673 1.6686776 16.791325 17.87534 25.225615 -1.4905593 -26.294054 -0.5834582 13.801184 -31.807238 31.411457 20.788157 -1.496803 23.595146 18.532064 -5.2790403 -18.224287 19.343729 27.103514 -0.49641803 11.001029 1.0928328 32.078133 14.639994 -3.4181015 -5.0942526 4.7542677 19.048323 31.862947 -30.509357 -6.9206295 31.748331 -26.019854 2.304887 15.275949 1.0619421 -25.782202 3.227035 -7.773596 6.2884064 19.086067 25.51303 29.528742 -10.915097 -18.481522 5.321716 -22.013153 -14.436766 13.887426 -10.783515 27.990248 17.417776 -20.101137 2.9507294 8.338785 16.573391 9.744208 -6.4245567 -0.10882795 -7.178171 29.740044 11.699171 -4.822721 -12.02589 2.4969707 0.6648998 -9.737414 -3.610965 15.016956 2.621869 -5.0780926 -3.0748591 6.5013204 4.980134 15.22119 19.94237 0.62780005 -3.7770762 -7.7224607 6.0679164 3.7794847 -0.21950108 0.5431467 -0.10073912 -12.45109 -10.781055 12.568819 18.505302 3.6468847 -1.1159786 3.428756 -3.638359 13.675616 12.351959 -0.11960605 2.7303805 3.5175893 -2.3805463 -0.11078333 8.881071 -7.200367 5.4034066 17.388062 -2.0907946 -4.037347 -4.3155475 -11.375434 9.291209 -25.945227 -8.831098 -6.4610567 -0.9762619 -2.7298996 2.7300494 -1.6835295 13.921199 -7.722907 -8.89245 2.572428 1.4651886 23.32569 -5.3256183 -3.9071188 -4.6060414 6.1460586 -2.3551304 0.18396942 -9.02382 13.512525 1.5512747 4.1907754 -7.23639 -5.7291927 4.2217984 16.793762 6.980176 5.0835986 1.0052552 -1.5248107 6.25938 8.509312 -23.06297 -8.968274 -7.1123877 0.031054556 -11.117061 -3.521458 -6.1521983 9.040585 -3.967392 6.5113487 0.23428065 13.949421 -7.7065334 -3.8040292 3.8770616 15.024328 0.8920513 20.38091 11.337973 -2.1726246 -14.361552 4.3342 0.14248684 -1.4977897 -6.1756034 -11.460032 -0.87621117 17.54546 -5.194581 -0.14342329 -7.658285 11.247981 -0.35879028 20.782303 2.7116814 16.162159 -5.458075 6.5090704 -18.535803 0.42226338 9.159425 7.7246237 10.172228	(14E)-hexadecenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (14E)-hexadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (14E)-hexadecenoyl-CoA.
70680365	3.00568 7.997182 2.8556736 -14.392596 1.1078103 -11.144793 -4.459303 8.633589 -9.898262 5.3370376 9.988393 -15.610745 0.83240664 -3.8519616 -2.7386 -5.909513 -3.3453567 6.646557 -17.133936 0.5376307 -11.667147 -7.542384 -1.3833382 -21.422176 -5.9459925 12.049528 3.47565 14.535862 -9.527583 -8.648147 3.6065946 -8.96568 -3.262633 10.27941 13.353276 11.11068 -8.335448 20.1883 -6.1691318 12.390973 -2.8049858 -15.381997 -1.9165523 -3.32324 -17.148726 -0.75051475 -3.9081812 6.462652 -1.6788745 13.008146 11.905311 6.955603 9.430857 8.781092 8.273828 -11.110205 4.44456 0.45875537 0.9212081 -6.876747 -3.7713966 -19.03587 5.427161 20.665283 7.8723927 1.7757124 1.961606 -1.090389 3.1580768 -4.5367603 -0.3473683 -0.22376731 -9.04911 8.2171135 -5.0515385 1.4004908 -3.6981502 9.305969 3.049042 4.455018 -13.211188 -1.8906951 1.0089028 12.485001 4.792921 -3.2680883 6.1574125 5.1347947 22.002913 -8.677262 3.4056058 7.7862473 7.5940676 -2.5774453 1.5752602 1.1488154 0.031991757 1.7884492 5.0278454 13.124875 9.617185 7.508179 -8.667655 -3.053833 -11.143543 6.527124 -1.1561055 6.3629384 5.4244866 14.297831 -9.906089 5.176741 -14.216989 -3.062643 2.8327372 -3.3309996 -4.5148325 8.625816 10.204841 17.434538 18.805794 7.919832 -11.320961 0.8831042 6.812378 -24.306456 13.14203 20.326248 -0.46168163 8.760913 20.672688 -9.783304 -8.103661 7.2145267 11.730275 -6.379698 5.411521 3.6119373 23.689404 -2.2473493 -11.661077 1.0251207 2.4539053 9.967526 18.664585 -26.575703 -8.167838 16.745802 -14.320228 0.96697104 4.112498 -1.7943132 -12.792786 7.1550813 -7.20274 3.8259058 8.541348 16.958542 23.06305 -1.6156371 -15.228032 4.333125 -8.248486 -13.629894 11.995743 2.524809 11.546894 13.094809 -6.9361863 10.815931 3.582649 17.502888 -2.5414033 0.54425794 -5.5682335 -2.6916978 23.720951 12.181485 -22.689718 -25.117323 2.3657448 2.0952413 -9.183531 3.8342142 12.597739 7.990703 -3.247753 0.8811363 10.396305 16.80296 5.5186152 21.202116 -4.9330077 -3.5680537 0.29380962 2.9221468 2.6229713 11.016027 8.713068 1.9977732 -8.274573 -0.9436529 5.8996453 5.97154 4.0388665 -12.479994 1.5364528 -0.13615754 2.8098407 0.7180078 -3.8643413 -2.178399 6.9250607 -14.043303 -1.0590341 0.31794333 -11.062489 -2.2096677 13.641374 -6.7730284 -5.598686 9.4672985 -7.0303526 7.774775 -29.286358 3.5431287 -9.523835 1.8928325 -12.0350895 15.119761 0.5664876 3.650946 -9.430114 -7.1028824 3.972609 -2.0517824 16.384844 0.5011457 -8.464073 0.12461762 -2.6288204 -4.454588 6.563442 -5.088373 8.582277 7.1442227 0.9896004 -5.165539 -8.098418 12.792098 10.829808 0.09308496 -1.4384434 6.549831 1.9138333 -6.9090066 10.738906 -10.689563 -10.404655 -4.115863 3.4689608 -9.228322 -2.0518398 -6.096666 8.853226 1.5519128 4.2244377 -7.9787397 13.609161 -6.587843 -6.880076 -7.608694 -1.3660479 3.366019 4.572417 17.968199 -5.254091 -4.5363054 11.292244 -6.8450136 -10.108432 0.55090064 -4.971675 -0.27087548 16.97222 6.7243156 0.009012446 0.08078638 11.920864 9.862968 13.787519 4.190302 11.419623 -4.2683926 3.24409 -13.612005 6.6233125 -0.31403005 7.0710273 7.394462	N-(2-hydroxyicosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
24778922	7.1874385 11.728902 5.141073 -13.212316 5.940758 -10.975583 -6.485469 10.752641 -10.012548 9.136893 16.240026 -14.391391 5.459355 -0.4926492 -1.196305 -9.988667 -0.37713635 12.479094 -23.226105 0.53198886 -8.776818 -8.448242 -0.33272684 -22.340519 -9.798543 14.378002 -0.24405886 21.768724 -12.46643 -14.423878 0.577883 -10.988567 -4.3704166 11.007463 18.63161 13.163822 -7.5989375 29.293396 -3.1335254 12.569929 -4.701489 -16.206469 -4.278524 -7.8125005 -22.189787 2.9128964 -0.42544678 4.4938397 -2.173091 8.512259 17.765026 5.4863763 14.810222 8.733337 12.054707 -16.271332 1.3829885 -2.8173225 -2.1337652 -9.227913 -1.6606958 -21.327456 2.897788 25.208187 9.975636 3.483608 1.283218 -4.5110183 11.672104 -7.8097944 0.6222545 -0.75292397 -12.053212 12.003529 -3.1102874 4.2734327 -8.799415 13.483498 5.257798 6.291118 -12.178147 -1.8821361 0.49809217 13.8428545 2.6101422 -0.49385685 8.533291 7.635321 25.918297 -12.890079 2.4971654 11.149203 15.363711 -4.191797 -3.2890582 -0.62119824 7.9791403 -0.8037385 12.72789 13.510193 11.671415 9.07122 -9.173821 -1.5860568 -21.414791 8.928948 3.3967242 -3.4861784 9.857588 21.356262 -12.1606655 7.185394 -21.156435 -4.0940704 5.0412793 6.09331 -6.6775894 7.962101 12.670864 17.654451 26.722013 4.257845 -11.2409725 0.16074938 10.518697 -39.364384 20.202545 27.196226 1.0194341 18.930902 23.006483 -15.249164 -9.991109 9.268508 16.360004 -3.12509 9.839813 5.532176 28.928795 3.764223 -13.029156 2.8942847 0.6560558 9.098236 24.560455 -32.057457 -6.5887833 24.624252 -19.59124 1.6022785 6.4299126 0.2207817 -20.125494 4.5908093 -9.892424 9.218139 9.6755705 23.16137 33.25863 -3.9727283 -21.926218 9.160069 -12.861025 -15.318607 18.126925 -0.53070396 11.086598 21.555 -11.6951475 16.10773 12.968653 20.95321 -1.5682335 4.4106975 -4.6160493 -1.3602009 32.311665 9.630899 -21.007198 -23.56688 2.675413 4.769065 -10.60091 -2.4681568 14.871924 9.011798 -7.183925 2.6946368 8.875892 15.9733 7.1837 29.730165 -3.2339747 -3.4394183 0.19241384 2.5052834 4.7692227 13.457832 8.529631 4.6391907 -14.712336 -1.8553072 7.2382417 6.0880113 7.156781 -10.890336 1.7354319 -1.3278947 3.594958 3.5841553 -10.747183 -1.3973107 8.800437 -18.42423 -1.210175 -1.603336 -9.5145445 -2.175258 21.931887 -6.4639673 -7.4651318 14.405674 -12.391771 8.802938 -36.101654 2.4378207 -12.419593 -0.24212469 -9.638801 12.391494 6.1362147 7.2630205 -9.48672 -12.609622 5.0376477 1.6344961 25.219133 -2.6881273 -12.206269 -2.0383105 -2.3948574 -3.2240653 7.3146234 -7.524633 6.898521 6.6423745 2.5610507 -2.6325023 -6.224679 17.477575 11.181903 1.2343451 -0.07096192 2.2050438 4.2990522 -5.364672 13.402895 -15.1433525 -13.438884 -9.941813 6.911577 -11.856351 -2.3381503 -10.875089 15.895295 0.19604698 2.788508 -11.724997 15.502044 -7.5114136 -11.259481 -5.607001 6.316193 4.140865 4.883086 25.640636 -6.6507235 -10.365895 14.727153 -9.094673 -8.039822 -1.3706288 -9.587377 -3.1362462 17.34197 9.330995 5.935856 -7.081069 12.247957 10.422355 17.937199 6.8140054 12.761615 -3.7205637 11.669828 -13.175554 5.4081006 4.4038534 7.5846405 11.12624	1,2-di-[(6Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a 1,2-di-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl group specified at positions 1 and 2 is (6Z)-octadecenoyl. It has a role as a human metabolite. It derives from a petroselinic acid.
86289784	1.5631117 3.6122115 0.9766471 -4.895079 0.968137 -7.760892 -1.2644136 4.018177 0.46511298 3.4755616 1.9369799 -5.9257255 -2.8725948 1.106031 0.0945899 -1.6565186 1.8176786 1.4985719 -13.788319 3.2654724 -5.5823083 -8.511777 -3.3815296 -10.399781 -4.8202114 6.126 0.50858516 8.57746 -3.333406 -4.889655 0.9722995 -3.2873943 0.98465943 6.8546176 9.881184 4.3111973 -5.087632 13.356241 -2.5769422 4.452119 -6.386374 -4.1452136 0.68885803 -0.5548557 -7.229934 -0.8997545 -1.5713519 2.954361 -0.15282881 10.282659 6.119159 0.19980884 6.742204 3.0431411 7.034241 -3.7005847 -0.28226903 2.2182248 0.08767905 -1.9381335 -0.35891116 -8.763314 0.7105083 11.210533 2.0802464 -1.1442015 0.44700924 0.9362516 2.4662948 -4.563862 0.12107521 0.9711124 -6.46789 6.0497937 -0.6084628 -2.4556172 -5.8893394 7.7290945 0.83591336 2.582604 -8.869546 -4.3999853 -0.17134523 5.3246098 3.4636767 -2.2818406 3.7914646 2.2113297 10.466042 -5.425243 0.7610172 4.8258257 4.1943493 -0.090320915 -0.5470057 -2.02458 2.77799 -1.1179826 3.7187839 2.9804788 6.281705 2.0954354 -6.7603602 -1.7604452 -1.8747514 5.980001 -0.75594217 -0.10526266 2.060294 8.648717 -5.9037356 5.192997 -3.2532558 -1.1191053 5.7716765 -4.3491373 -1.1570001 4.146435 6.586267 8.146067 9.415062 3.7314997 -8.815977 -2.14061 4.025111 -16.129307 9.316482 8.197462 -4.117878 5.789256 7.170896 -4.198666 -7.643549 7.3487625 10.680321 0.2884999 5.4144926 2.1198847 13.264884 4.3353376 -7.2136517 1.157289 0.25725228 4.7676253 12.959403 -11.63012 -7.308222 13.2105055 -9.66572 2.2381194 5.270188 1.4547434 -6.947491 2.2302465 -4.6301785 4.756655 10.496491 10.212843 15.312522 -2.5078454 -13.353555 1.4117029 -6.841074 -4.726462 5.133109 -0.089446336 12.399222 9.86661 -6.799936 4.5119085 5.7225504 8.808476 1.0690624 -0.22945395 -2.541345 -0.8845801 13.531613 7.3123446 -9.374854 -8.522308 -1.1781459 0.79250413 -7.3573623 1.5455972 5.837654 2.5257843 -1.7202852 -2.3543134 3.9468734 6.095859 5.102028 10.654991 -0.95553994 0.067101434 -0.41479352 3.4611676 1.3671205 5.5611696 5.0347304 2.1296806 -5.4579754 -0.31805232 4.692577 7.4830627 2.706116 -6.0916605 -0.27006397 0.033199094 -0.76328546 2.9547977 -1.2612231 -1.3127606 0.121648476 -8.587668 -0.006579578 1.9552139 -5.271516 -1.786379 6.1090226 -4.062586 -2.8058922 3.538071 -4.2333975 6.007557 -13.590234 -1.588767 -6.539302 1.8269289 -2.9843535 5.376682 0.5288597 1.5457963 -3.059506 -2.4196303 -1.3839042 1.1485374 11.613169 0.868822 -6.867932 -1.8482726 -1.8047516 -2.9243646 0.8670728 -0.93721664 4.9543223 2.004681 2.6887121 -3.147993 -3.2768648 2.3891027 6.1719236 0.016999185 -2.9983454 3.3128355 2.5184615 0.6494884 5.3812747 -10.019662 -6.5751762 -2.0946136 -2.5801346 -5.6273 -0.48861077 -3.077132 3.788522 -1.9464922 2.700441 -4.9094157 7.474046 -2.6367662 -4.5304856 -1.7081404 2.5100687 1.1869577 5.0507207 10.739168 -3.7494278 -6.1132936 4.6561084 -1.7065759 -3.9596667 -2.7230728 -0.113731995 -2.313378 6.996035 -2.0185575 -1.5935258 -1.8486942 8.62355 4.2596617 5.925267 -1.8577302 10.051438 -0.5167419 2.842519 -10.169376 3.7661 -1.9624127 5.559481 5.771884	Oscr#24 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 14-hydroxytetradecanoic acid (14-hydroxymyristic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 14-hydroxymyristic acid. It is a conjugate acid of an oscr#24(1-).
1884	-2.760128 2.8972948 -2.850609 -0.49647528 -0.36097574 -5.1957245 -4.66725 1.8928165 0.047626615 -1.0471429 2.6083603 -4.673213 0.61238045 6.4316654 2.1941085 -0.4837339 2.7718842 0.74141747 -7.7815666 4.44557 -4.0241337 -2.910402 0.9856735 -4.668473 0.44144058 -1.1770045 -1.1675115 4.1828938 -2.2122555 -2.9262867 -2.2272434 -1.9334595 4.6398535 4.4452815 0.62505627 5.208149 1.3455108 1.9462754 1.0558773 0.5888514 -0.7953565 1.4615691 0.07832594 -4.421054 -0.46676105 -0.93537205 5.2614436 -2.5843031 -0.086051226 2.4532294 4.310423 -0.3190096 2.3542047 3.660557 -0.38126093 -0.33090916 -3.3598022 -3.9243264 -3.2260199 0.009832032 -1.5995636 0.65610015 -0.8584437 1.6740344 -2.807901 1.7779409 0.020575441 3.26163 -0.8884184 1.7745712 2.7289333 2.40562 -0.75298524 -1.6666875 -2.104584 -1.8752762 -2.92801 4.2347302 5.552777 6.4009266 1.3553636 -4.0728273 0.8699376 0.5194092 -0.7211299 -0.79171634 -0.57072175 0.9232164 4.005651 -1.8516018 -1.5932657 -3.257045 -0.03019151 1.8086487 0.7634643 1.4259847 -0.6985319 -0.5021496 -5.295575 0.025981143 -1.554069 -3.0609207 -5.1309056 -2.0054233 2.8198485 -0.45581114 0.7841427 -2.3814282 -0.27322602 1.5056181 -1.0998511 -3.597219 -2.6681743 -1.8211193 4.6289053 -2.6720214 3.120988 0.8488942 1.3063124 4.6134644 1.9577196 -2.3247669 -5.086508 -2.8353035 4.764893 -2.787587 4.43648 3.2678483 -0.35244912 1.2830765 3.9051206 0.05074054 -6.893538 2.0624273 7.3396935 3.2233157 -0.8751473 -2.6408155 3.3792818 5.8125606 -1.5052884 -2.0532513 -0.55011547 3.0457633 6.742307 -4.451892 -1.818478 1.7614692 -3.682718 0.71819055 4.7736216 -1.4134878 -9.307459 0.14898385 0.1528173 -0.21375856 5.389849 -0.66926867 -0.30476564 -5.059989 -1.2094231 0.06087351 -3.424354 -2.1168253 4.112653 -5.052558 7.2190757 2.7372072 -2.910814 -1.9305615 -1.4567031 -0.676831 5.0878973 -2.3641403 2.6539328 -1.8879151 3.4197588 0.16883057 -1.6548034 1.2819161 4.8933654 -1.6013496 -3.8352091 -0.9867322 3.6552222 -1.7930202 -5.675834 2.7813978 -0.32839847 -0.59728396 7.2532425 -0.31290066 0.3230388 -0.8438362 -4.453541 -0.23903969 3.6367786 -2.1829784 -1.9322362 -2.5077875 0.17059806 -6.1405234 1.7396805 1.9568095 -0.63914865 2.0723484 1.1698396 -1.9540104 4.364212 1.871007 -1.5136981 5.834033 1.6191483 1.048034 6.1048183 0.5569146 -2.1692865 1.2673789 -1.1055102 -1.337064 1.1060294 -5.7771053 -5.384695 -1.7203797 -4.7440405 -0.3803215 3.4198544 -3.48156 1.4352033 -3.6642292 1.7430307 5.930442 1.69238 -1.5229355 -2.024543 -0.14861625 0.75404894 0.5911551 0.17361067 0.6338436 1.4121916 -5.214273 -3.0570931 1.1895994 -0.9757869 -3.2774541 4.2060456 1.538926 -3.2001987 0.8490239 3.6544151 3.0179229 2.039516 -0.7792928 -3.8957164 -0.40966034 3.5383713 -3.2787433 2.1089563 -4.4278865 -0.06076163 -2.1267424 -4.641474 3.1988273 -6.8105755 -0.26533177 -0.5918026 0.071018815 0.7366883 1.6617907 2.4818327 -1.2937655 0.84545386 7.314086 6.5039005 -2.7264192 2.665801 3.5903752 -1.1398826 -1.8195404 -5.8425384 -4.3956065 -2.2053058 3.7867677 1.9521992 -1.9476595 1.9010592 -0.41328079 3.430717 -1.0001417 1.3439573 0.7065409 4.6069403 -3.4248013 2.094618 -1.2788806 0.97524416 0.24860865 1.6487572 2.683603	7-chlorokynurenic acid is a quinolinemonocarboxylic acid that is quinaldic acid which is substituted by a hydroxy group at position 4 and by a chlorine at position 7. It is a potent NMDA glutamate receptor antagonist which antagonizes the strychnine-insensitive glycine site of the NMDA receptor. It also prevents neurodegeneration produced by quinolinic acid. It has a role as a neuroprotective agent and a NMDA receptor antagonist. It is an organochlorine compound and a quinolinemonocarboxylic acid.
5320835	-4.5666375 8.5469055 3.039977 -2.7226896 1.1570762 -25.68415 -3.735273 2.4235756 11.457008 3.3089008 6.735638 -13.936684 -9.139225 19.19666 12.10079 -1.9151582 10.589913 -7.38824 -32.912857 14.910226 -8.338211 -18.32699 -8.448446 -10.6160555 -5.3983483 1.4796906 0.25609818 11.785702 -0.9709949 -5.87339 1.5244021 -1.0535105 8.069201 10.150094 15.597698 3.7835362 -3.827608 9.974403 3.98989 -2.7468855 -10.733379 3.6766171 -3.5237122 -6.403856 1.6788445 -1.0170774 7.5403495 1.6016282 2.5138924 24.867308 11.126754 -2.315065 9.904892 4.5427704 10.202232 3.0415878 -9.624954 2.9424114 -5.410475 -2.9523249 -0.8559772 -8.618476 -2.0282376 4.697616 -5.048625 -1.7340174 3.5185335 5.5909653 -3.7697942 -1.9420098 4.713759 2.1491935 -6.92527 5.01041 -2.1304445 -10.308381 -19.408594 21.467722 7.0759373 8.745404 -4.607119 -11.323961 -3.83194 1.5672402 5.3025765 -1.7363919 6.9350576 -0.27222282 15.800932 -8.289345 -2.0044801 -8.725986 -1.4640551 0.978959 2.38009 -3.8934426 8.657751 3.755621 -5.2578254 -1.7721565 7.0842557 -8.636299 -18.49627 -2.0019867 13.811558 5.8435926 -0.24768753 -1.6898804 5.0174203 0.5220016 -10.590109 4.2191725 2.0553672 -2.5926821 20.384222 -12.992254 -3.6025329 1.4452856 12.066779 14.428449 13.491148 3.2031279 -16.181845 -6.1577854 12.24914 -22.396688 16.625319 11.837314 -16.960438 7.9729257 1.5827047 4.8851113 -16.686407 11.749218 29.438541 10.703029 3.450826 -7.685974 15.569996 19.279799 -10.936198 -2.3070033 1.7279601 9.211498 29.319487 -11.782689 -8.143101 12.788641 -15.976959 2.641597 17.652054 -0.5683862 -22.63847 5.2515464 -5.8619027 9.282522 21.061213 8.610581 15.12565 -12.403759 -16.533043 1.8006657 -8.135289 -5.0611653 15.484759 -4.677038 34.42513 9.897664 -8.307602 -4.227003 6.4411297 11.293914 13.816517 -6.1148973 -0.44714445 1.0078769 14.032292 9.724399 -6.1706886 3.590292 -5.46488 -0.7893896 -17.86662 -3.8691618 4.97115 -5.9978933 -1.984596 -3.562981 1.2908002 0.18461382 11.413312 2.9216383 2.5059388 7.0540075 -7.595909 6.0358596 4.9396324 -1.1272143 -1.2195266 -1.6359522 3.1914623 -9.380068 7.20886 13.046778 2.9659579 -1.7530992 -5.3840756 -1.8068569 3.9445484 8.5497465 -0.7123784 4.441646 -7.1407266 -3.1287723 0.094866365 7.7226644 -2.7791436 5.535059 2.6134276 -10.348587 -0.42561108 -10.4245 -5.6564927 5.293214 -8.45991 -10.709276 0.9694023 -1.4185486 7.047443 -3.193227 4.446658 10.998723 5.734656 -0.18070257 -7.858407 -1.0954088 7.627292 1.1508046 -11.422983 -7.3141594 -2.6616843 -9.35644 -6.64563 -0.9701764 10.265211 0.6825191 4.5122256 -6.330066 -4.6927724 0.45686573 3.5674138 9.36641 -1.9796779 4.9688635 2.5126407 6.6798806 2.8293946 -18.969177 -3.869443 -4.012315 -7.201519 -10.403669 -2.303865 5.516955 -7.021616 -3.7651143 5.5141063 3.3050241 7.714268 4.631789 5.693687 -2.029304 -0.6428255 12.655523 22.778368 11.874432 4.411044 -0.8198487 8.056302 2.9839451 -7.709083 -10.562069 -4.3111973 5.5888567 13.859738 -12.674219 -1.5306486 -3.886056 18.355614 5.9529147 2.885013 -3.266287 22.01124 -2.918143 6.59527 -15.607174 1.4803333 -5.9527497 9.106007 7.0847774	Quercetin 3,4'-di-O-beta-D-glucoside is a quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 3 and 4'. It has a role as a plant metabolite, a radical scavenger and a cardioprotective agent. It is a beta-D-glucoside, a monosaccharide derivative, a polyphenol, a quercetin O-glucoside and a trihydroxyflavone.
71581127	1.0441031 11.313343 0.33127472 -3.3965034 0.5872136 -14.503271 -2.311891 9.005564 6.8467307 4.1012416 6.9649906 -13.5849495 -2.6255274 13.56825 1.3814723 -5.6605573 1.958517 -0.26286733 -20.149677 8.778664 -11.39199 -10.143989 -13.527644 -7.375049 -8.961036 2.3647623 0.35311836 7.5147495 -1.142311 -8.769029 0.34135658 -1.1410949 4.136099 7.241469 12.838616 2.7603714 1.8300284 7.218111 2.4790158 -0.2158007 -5.701608 -0.5623954 -2.4859083 -3.460871 -8.337634 2.6010475 5.1688943 0.9125974 -0.50051785 6.44569 11.884017 -2.937143 5.1743336 7.4118667 8.147027 -3.287398 -0.9726448 -4.1304536 -7.2338457 -3.6592638 0.84157157 -5.0489383 4.467349 6.719578 -5.90545 2.2167156 0.7940257 3.5075917 2.2645597 -0.28835058 1.4124097 3.09864 -9.672067 0.028398797 -3.2832088 -0.23060611 -9.934992 8.751542 3.6576614 7.5595574 -4.070602 -8.300597 1.5329032 5.167792 -1.0798389 -1.7455647 9.06853 5.0954633 6.122285 -5.670705 -3.7327824 -1.0083704 2.6891873 -1.3003424 -4.6759996 2.210792 5.790875 0.060405746 -0.9939279 -0.35233212 3.384885 0.37375072 -11.982587 -1.1715727 3.7704458 -2.1007495 5.0516877 -0.84480435 0.75756097 8.709299 -5.7884955 -1.8564751 -3.7335975 -2.638476 12.339452 -4.9074397 1.9161392 0.056925967 11.092678 8.472208 10.993181 -0.8561734 -17.962986 -2.4082758 6.136671 -11.622627 17.925388 9.01522 -2.1373384 7.7760706 7.5101304 1.8537366 -13.399591 9.202269 19.411596 2.5346293 7.3239307 -1.9666051 15.67596 10.993206 -1.6308308 -2.3311162 3.8424413 9.707015 17.238495 -7.1813574 -4.381201 14.98598 -11.291148 2.5148816 9.471989 1.9764768 -20.709623 -0.5913323 -2.2804983 2.161078 14.746133 9.625016 10.06204 -6.2528257 -8.064439 1.6717614 -13.284151 -5.955322 3.9523182 -12.045995 21.49377 5.5993805 -7.334588 0.26611972 2.9462795 3.1780293 9.948166 -6.210473 1.7368194 -3.0334055 10.356598 3.7020032 2.3758266 -0.40139544 2.0896676 -0.22670476 -4.028909 -2.6934898 8.211982 -5.3645797 -2.5978127 -0.49744168 1.7916338 -2.2889361 12.581185 6.853677 -0.025432438 -2.7744865 -5.732356 4.9246864 -1.7891936 -4.0725403 -1.0140572 -0.80189526 -2.0193133 -5.181971 5.786495 8.362704 2.437934 3.6264758 2.203451 -4.8501973 7.611246 8.04361 3.3045897 4.0537086 -1.1658562 5.684741 1.3927641 6.2505193 -0.7983343 5.251934 3.2147295 -2.7574017 -1.7351054 -11.496097 -4.8699417 2.4888709 -10.220366 -7.511768 -2.3382893 -5.4449825 1.5120846 -3.0335777 -1.0611727 7.409853 -1.1144555 -1.1721466 -0.32320333 -1.7578666 9.181487 -0.20989153 -0.5025517 -1.0618474 2.523151 -7.736233 -6.501193 -2.3306403 6.8398156 -2.3409562 0.7875559 -1.8283348 -3.995882 -0.5881448 7.650871 5.8884687 3.6649292 3.5847733 -0.8993958 5.7061653 1.06337 -15.056521 -1.9771556 -2.8474584 -2.342039 -5.146463 -2.5625355 3.1580637 -0.97864383 0.26817888 3.7787404 1.116927 4.674087 -0.04967583 1.052347 3.611156 5.1812105 1.1676054 14.767049 2.568179 4.276328 -4.6819353 -1.4594766 -1.0249963 -0.5376926 -6.6069694 -6.1441445 0.74165726 8.013024 -7.6866074 -2.1291835 -3.606793 6.4496613 -2.155575 5.5370555 -1.749538 11.579005 -6.9139967 1.2769092 -7.95926 -3.1187415 1.9781876 4.125526 4.049246	4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate.
2723872	0.33574834 3.063981 1.4440912 -1.803134 -1.8025289 -5.8705997 -0.60985917 -0.35812357 4.164732 2.2472608 1.2046356 -2.1802619 -3.1227975 3.4369102 0.84120893 0.77872086 3.9166822 -2.1864524 -9.177777 3.3613763 -1.1811864 -6.990643 -4.8818903 -0.629225 -4.1745276 1.2714549 0.22483972 3.309692 0.9750892 -2.1132884 1.8343478 -1.4509877 1.7807714 3.5043893 6.307281 -0.34343874 -1.6219702 3.7785413 -1.2949483 -0.8824799 -5.2968836 1.2744097 1.8893077 -0.39430702 -0.9904672 0.4109882 0.0997587 2.168219 -1.7787411 5.542233 1.9007801 -2.49507 2.499387 -0.46142483 3.0683618 3.2286434 -2.3118105 5.230952 -1.2103235 -0.8239888 2.8381724 -3.4036705 0.2386199 5.47636 -1.6156458 -1.9550388 1.5881395 2.382737 -0.4769996 -3.7517612 -1.4333981 1.2775908 -3.310119 1.3569473 2.140716 -1.1923515 -3.4589884 5.425868 0.3142084 1.2589658 -2.2227774 -2.4432282 -0.78673196 1.7626587 0.27641714 -1.9751228 3.5635867 0.19173014 4.3734403 -1.6239878 1.3088106 -0.8105197 -1.1818168 -0.30269185 -1.3285497 0.75695133 2.0033636 1.7059109 -1.166201 -1.0459994 3.0012746 -0.84022003 -5.0518026 -0.3454425 5.298708 2.2250159 -0.46345013 0.178233 -0.1814599 2.7158566 -2.7289338 1.8706335 3.369087 -1.1699542 7.8545194 -3.4993334 -1.9076319 0.98455954 3.6122844 3.1877723 2.0862467 1.4525028 -5.2696867 -1.1419779 1.91253 -6.531997 3.1459823 3.5981555 -4.083784 3.3094842 -1.8448942 1.8647755 -4.946628 3.1992786 8.6140375 2.3649302 3.156974 -0.68495995 6.3749785 4.319184 -1.66235 1.0796956 1.2818 0.51368797 4.459691 -3.3395655 -4.3781533 4.5901957 -3.7289236 0.1703699 1.8300358 1.8828342 -3.8715117 1.2659655 0.096674584 2.908269 6.605327 3.1471107 5.60567 -2.2545838 -4.916056 -0.4631028 -2.7979121 -1.1610575 -0.496386 -0.5185895 10.755022 2.0990117 -4.107379 -1.0047148 2.7918231 4.511651 2.6147318 -1.772356 -1.9823388 0.31388763 3.804061 3.0560954 -2.0607784 0.8040264 -4.937207 -0.49916866 -5.8758817 0.9174863 1.5260979 -0.29982308 1.788525 -2.0769799 0.4426148 -0.9508171 3.513589 2.4954333 0.46820566 0.71395147 1.3195987 2.8198528 2.815674 0.30729392 1.0288051 0.6757797 1.1742613 0.99881035 2.1126494 4.8863616 2.8580313 -0.4442332 0.8209088 0.13124144 1.2968103 3.2776835 1.5807704 -0.7475184 -3.2435007 -3.086659 -0.7530964 2.0361338 0.03317661 0.7693263 1.8993112 -0.99266 0.18252999 -2.5889933 -0.73179424 3.3615456 -0.9052768 -3.9290154 -3.2281606 1.6665777 1.9379933 0.27725047 1.0186987 -0.2766465 0.89822316 2.5429409 -1.8066478 -0.49003607 2.5321028 0.94158214 -4.8965096 -3.0546927 -1.6309941 -1.181827 -2.8383782 1.2856623 3.1490922 -0.1270779 -1.2221755 -0.7680024 -1.1212138 -1.6659057 1.9541035 0.41851005 -2.5329952 3.4489179 2.0740154 2.2068157 0.090164006 -3.967586 -1.6544667 2.363687 -4.2637095 -1.8488172 0.49248317 1.0933509 0.6506382 -2.1743188 2.5800133 -0.04423091 2.610608 -1.2345904 1.1517985 -0.04421422 -1.5902252 1.1844485 5.7363353 4.930639 0.22186746 -0.42273796 0.20762622 1.759448 -0.75764483 -2.461493 -0.25962564 0.74611276 2.2552767 -4.1872478 -4.1371083 -1.7180657 4.5366263 2.8393965 1.3237368 -3.6731803 8.879468 0.011767358 -0.68501353 -7.052997 0.25428486 -1.8545382 4.501916 2.5066383	D-fructopyranose is a fructopyranose having D-configuration. It has a role as a sweetening agent. It is a fructopyranose, a D-fructose and a cyclic hemiketal.
45266509	-8.245821 50.798744 23.524324 -10.441833 3.1662765 -119.67642 10.792881 5.947651 68.09873 30.690516 2.9763927 -36.719215 -50.67622 47.94495 34.49572 -25.28945 34.212467 -45.130173 -152.20798 63.307816 -35.47255 -87.30504 -69.80669 -38.708927 -62.356148 13.458025 14.311207 53.216297 2.3321924 -38.273243 10.083006 -7.9342103 19.118307 53.565117 112.38465 2.6296206 -27.190525 65.219864 10.274114 -2.9718132 -61.031918 17.986172 -15.042069 -3.185863 -28.553663 5.3881707 -4.4385247 40.897354 -5.244843 123.219376 50.43392 -22.606716 64.09082 15.81206 93.938416 -3.862243 -25.365335 48.398346 -26.394873 -21.218784 26.385878 -51.072678 6.4845743 47.811924 -35.860245 0.9475703 25.041153 18.340464 4.912814 -44.50905 8.268725 32.418625 -67.066246 33.04802 0.10018486 -33.61424 -103.43955 72.88011 -4.386348 10.411453 -55.17827 -39.8895 -30.78754 18.70258 30.088415 -10.668768 58.185314 15.09679 53.887352 -25.886417 -7.2699966 -0.8683317 8.25372 14.241865 -10.480318 -31.429045 55.945187 16.326796 8.424876 -20.336538 59.968082 0.14036646 -85.56826 -7.1695614 44.808556 30.512007 -2.53397 6.8904395 17.541758 34.380997 -46.411118 37.63515 13.089064 -13.922675 83.26009 -56.15748 -32.11067 29.11114 67.23285 57.319225 67.6323 22.928177 -67.14763 -13.952896 36.19688 -131.68597 101.85222 56.10289 -73.06776 55.199623 8.036514 17.573004 -76.720055 98.04239 134.14653 25.353077 35.171043 -13.691321 102.88277 86.07526 -56.848747 0.7972556 20.111593 31.314238 135.52242 -65.58706 -47.267563 99.3959 -88.30675 18.415955 51.58618 24.038078 -71.52931 26.365658 0.14175524 38.252262 111.35843 74.280304 127.76079 -30.086168 -116.14412 10.452356 -55.41562 -11.815679 37.939983 -16.78793 166.98883 51.411743 -67.180016 1.4409183 51.650845 76.12281 46.067505 -14.736862 -25.198301 -0.02453193 87.20808 76.75419 -21.01441 -16.719995 -62.717167 15.443938 -63.086533 -1.0393449 18.39874 -17.088682 18.149519 -48.377403 19.905293 -4.9952965 37.5369 47.34632 16.511353 33.95025 4.716098 46.342907 15.723331 4.690119 10.830755 18.137182 2.091344 -7.7650294 39.60926 84.05944 34.252495 -8.262743 -16.086287 -0.4371498 0.7844421 52.352947 6.230847 -13.150289 -47.88396 -33.764896 -29.127085 45.17832 -9.542606 3.8521297 40.130768 -39.0883 -18.485294 -2.8108864 -7.428629 58.29578 -36.728497 -53.000713 -62.220444 18.434988 28.766815 29.148676 3.8180337 19.478584 13.505908 3.0730143 -10.427179 7.5380964 74.20561 -11.071322 -84.49169 -43.39419 -20.89973 -6.13339 -0.8778612 -17.434853 50.534363 18.319136 5.4987035 -44.04594 -16.363165 -3.5437496 21.786064 17.682474 -33.8727 32.69203 41.964787 48.362904 2.540773 -94.36349 -42.99183 19.986948 -44.725594 -46.058105 11.999864 -7.1356487 17.800201 -20.145262 46.200268 31.742918 58.079365 -14.559863 0.6974899 3.492937 10.927245 1.5012848 93.36527 91.43295 -8.725261 -42.958992 45.613434 35.73166 -0.39682925 -13.192917 -0.009610088 -2.4129028 64.05995 -54.120453 -35.04871 -29.011795 79.1821 25.371855 32.105938 -28.476528 103.98036 -7.2390976 27.842962 -87.66785 -14.13798 -16.45228 49.98275 25.674536	Glycan G00008 is a dolichyl diphosphooligosaccharide compound consisting of a branched tetradecasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite.
9855505	0.09222971 2.4179938 -0.50958055 -0.9885781 -1.6783998 -3.6449604 -2.090873 0.6416627 2.4483151 2.175567 0.84699845 -1.8458632 -0.5111126 4.6766047 1.1012287 -0.25807923 3.039524 0.19930156 -5.3017817 2.7036507 -1.1480108 -4.2467294 -3.1617682 -1.3026148 -1.5252802 -0.8727377 -0.59114015 3.5154827 -0.3273712 -1.042255 1.0266016 -1.1718316 1.3479743 1.9018373 3.4167953 1.0443512 -0.86036617 2.0116086 -1.2952237 -0.23692341 -1.7479522 0.7485338 1.9619131 -1.0315018 0.37856162 -1.2121422 1.4902487 -0.28648373 -0.7790791 3.080752 3.0412128 -1.4055662 2.0754657 1.1543583 -0.032418557 0.94268227 -1.621604 -0.07657225 -1.1357403 -0.7105504 0.44917214 -2.2569323 -1.654432 1.8949777 -0.23210697 -0.6192417 1.2836754 2.7800503 -0.6117544 0.024214149 0.1690439 0.4792723 -0.507444 0.16608398 0.31861448 -3.011487 -2.2268076 4.3723493 1.8364638 1.8402344 -1.1341834 -1.7876043 0.50652033 0.95759165 0.53045624 -1.4743205 1.9231515 -1.0172951 4.7605634 -2.6352248 -0.107832536 -0.5040896 -0.14672798 -0.09895283 -1.7699149 0.70537233 0.6297976 1.1200975 -1.5371155 -0.3523618 1.1872873 -2.6308908 -3.9998846 -0.72085977 2.9659908 0.92796683 -0.35375762 -0.92401993 -0.20395166 0.702036 -2.2141886 0.29615098 0.57645285 -0.9065015 4.573426 -1.917856 -0.96220076 -0.91352916 2.3964932 2.6298075 2.178055 0.41427088 -3.6690314 -1.1488293 2.8018813 -4.212179 3.4225128 1.9530535 -1.800899 2.1751728 1.211271 1.1608063 -3.3008156 1.1063592 5.7198224 2.4005773 2.2129676 0.25559527 3.3384824 4.0732727 -1.4518958 0.22149992 0.12642099 2.010135 3.911188 -2.2739024 -1.9793719 2.8093896 -2.9982295 -0.016931102 2.0806355 -0.9487518 -4.6919146 1.0853277 -0.59851897 0.6956229 4.0075083 1.9598739 1.6214995 -1.3709956 -2.2374518 0.86533034 -1.7117786 -1.3235824 0.9915845 -0.9560897 5.624169 1.1210116 -2.4710283 -1.7037141 0.5754751 2.2961159 2.6799982 -1.4767199 -1.0264452 -0.90861696 2.2905219 1.9814085 -0.9097672 1.4548333 -0.8011912 0.09511922 -4.2171307 -1.1128144 0.80581194 -1.4195143 -0.58860564 0.5149181 0.861184 0.19814444 2.003804 1.2473327 0.597245 1.0957582 -1.3166716 1.0724058 2.2585702 -0.7594147 0.023453094 0.7269666 -0.22472242 -2.5381036 1.2117772 3.536686 1.3163635 0.43739998 0.7642771 -1.1327784 1.548906 1.775871 0.6225129 1.1113929 -0.67776704 -1.5033555 -0.42566258 0.81964964 -0.41844755 0.46994323 0.0745306 -1.5849648 0.21297333 -2.2003543 -0.82969636 1.4085175 -1.3310015 -2.5561895 -0.060021177 -0.10056777 0.60477936 -1.4720984 0.7612073 1.268368 2.35562 -0.2689588 -0.49393085 -0.15087865 0.16782752 0.15750606 -1.4539082 -2.2901921 -1.7241137 -2.7282214 -2.738862 0.44773975 1.4206289 -0.8031405 0.86922354 0.36374143 -1.1403167 -1.1412435 1.8593588 1.7263181 -0.7151272 0.8707076 0.3398377 0.2584619 1.7726731 -3.5594687 -0.05925314 -0.30705863 -2.1234026 -2.1329598 -1.4161978 0.19886108 -1.8181871 -1.7984016 1.2173928 0.78801394 1.0224771 0.2266183 1.7428973 -0.061233975 -0.6720177 2.8955808 3.4223654 1.6011617 1.3645194 0.7109936 0.37025252 0.006902531 -3.431929 -1.476836 -1.218141 1.7029407 2.3319974 -3.3801277 -2.2631881 0.2493469 3.3238244 1.7860699 0.16106796 -0.3406929 4.8776836 0.11426425 0.7609435 -4.2803946 1.5214617 -1.6127782 1.2386827 2.7008827	Ascopyrone M is a 3-pyranone with a 4,5-double bond carrying a hydroxy group at position 4 and a hydroxymethyl group at position 6. It is a deoxyketohexose, an anhydrohexose and a member of 3-pyrones. It is a conjugate acid of an ascopyrone M(1-).
11959770	-1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.89427507 -0.4571319 1.7572788 3.8593316 7.545863 0.11872052 -2.4125793 3.7183156 1.2534652 0.17531255 -5.4087896 1.0559 -0.6964599 0.7958391 -1.3773451 0.7096687 -0.14201486 3.1361682 -0.5684628 9.074286 2.7178292 -1.064693 4.224936 -0.11589483 6.032211 0.3599074 -1.8449875 4.0479484 -1.1982366 -0.97284716 1.9360437 -3.4271555 0.6351646 2.1406019 -2.4334824 -0.36924893 1.4457883 2.3597217 -1.4898887 -3.8250897 0.83372426 2.2832036 -3.2370467 1.6747096 0.6369018 -2.9157455 -6.160848 4.872903 -0.6743826 0.33341017 -2.712529 -3.5046206 -2.3173387 0.97600293 1.6644205 -0.36976314 4.60444 0.9596788 2.910897 -1.4240137 -0.06993558 -0.78417253 -0.31337667 0.9069892 0.01797679 -1.9344947 3.7202973 2.0272882 -0.36222535 -1.5592698 3.6487482 -0.15771426 -6.056624 -0.10489564 4.7414985 1.7653673 -0.0411831 2.4088786 1.1345751 0.9208749 -3.1538086 2.5762546 2.6935856 -1.5936732 6.2054887 -4.611996 -1.9129487 2.029637 4.404167 3.541838 4.1274447 1.0170959 -5.503815 -1.7741355 1.8548543 -7.432173 5.904198 3.490244 -5.6513567 3.4573843 -0.3612526 2.3106759 -4.507795 5.924845 9.438262 1.7965736 2.7950568 -1.3577588 6.595126 5.620881 -3.5353339 0.499804 2.4746945 1.5446899 9.424361 -2.2379448 -4.084373 6.288948 -5.583689 1.0914161 4.485253 1.3720514 -4.5514464 1.5466398 -0.04251372 2.610386 8.102542 3.7223926 8.0387945 -2.2040548 -7.20256 0.879198 -3.29351 -0.70237607 2.272645 -1.0627543 12.39417 2.739331 -3.7806983 -0.18390805 3.2849743 4.9247007 3.609856 -1.1673666 -1.2562557 1.0555104 5.0718493 4.9609466 -0.97143203 0.27070075 -4.855925 0.6226642 -4.5762296 -0.17859958 0.4124117 -2.0239792 2.2633224 -4.032306 1.1068101 -0.7790195 3.218712 2.3639793 0.85369736 2.855102 0.11155828 3.9168859 0.826236 0.88211995 0.78067905 0.53074414 0.94873923 -0.30156142 2.342614 5.0309176 2.2396626 -0.36234218 -1.1282576 0.13889243 0.4751948 3.5242124 1.4259079 -0.20208713 -3.4690852 -1.2372059 -2.4289038 3.2937708 -1.0099214 0.65236235 2.393159 -3.534786 -1.0307045 -1.3500531 -0.08057825 4.578143 -1.4160458 -4.7064366 -3.8999352 0.6326652 2.259227 0.98684424 0.6889367 0.8485177 1.377669 1.9307419 -1.8011537 -0.078072906 4.805495 -0.0595655 -5.429142 -2.4854827 -2.484081 -1.4712324 -1.359119 -0.029992566 3.997549 1.4011773 0.41795748 -2.6859906 -1.0497562 -0.97160554 1.5695366 1.6045095 -3.4086199 2.766197 3.7704492 3.8212574 -0.018625818 -6.3183203 -3.3438964 1.8223343 -3.575338 -2.5662289 1.286201 0.42281973 0.38957804 -1.5661783 3.6549575 1.5081291 3.7210643 -0.13664731 0.35740387 0.64518446 -0.1132935 0.28093746 6.514836 6.9969416 -0.063946865 -2.8872454 2.816795 2.6920795 0.5747527 -1.5123596 0.72966444 -0.5380582 4.3168406 -3.8776772 -2.730922 -2.1146104 5.309679 2.2633517 1.3087183 -2.4138224 7.7249427 -0.41117314 1.4908564 -6.2473183 -0.27934635 -1.5836881 3.5184205 1.8361593	Alpha-D-glucose-1,2-((13)C2) is a D-glucose that is alpha-D-glucose-in which the carbon atoms at positions 1 and 2 have been replaced by the (13)C isotope. It has a role as a human metabolite. It is a D-glucose and a (13)C-modified compound.
443484	7.3114305 3.8292446 -3.5821989 -2.2477293 -3.9952455 1.2427477 -6.1202545 0.9593417 0.54653734 6.3115954 6.9623213 -5.8023763 0.25559875 13.806133 3.0126915 -0.44461563 10.308295 -1.7757199 -5.6595745 4.1901984 -3.247138 -7.666146 -6.5261664 0.06281097 -5.669655 2.0821784 -0.072663605 13.031455 -0.8077879 -6.277246 1.3344365 1.4915236 -1.3432784 5.5479627 8.124267 0.012046576 0.23857158 2.9156723 -4.5729146 -0.7891693 -4.1326394 3.12593 12.252779 -3.1777031 -1.2911094 -2.2308557 2.8136578 -2.7140167 -0.5880935 3.032491 4.6638446 -6.294755 2.3233461 0.043695644 0.7446331 6.3038654 0.2962403 3.5968664 -1.2334298 0.6277275 5.691584 -4.400258 -3.7270021 8.653977 -2.8282733 -2.788698 0.3760218 4.8559604 0.15482843 -2.547816 -2.6771388 1.0671027 -4.8440237 -3.502223 4.2491865 -3.0361636 0.108511366 8.379958 5.422715 4.432325 -2.2000997 -1.3746749 0.9035412 6.9856553 1.3515735 -4.2226467 1.9682304 -6.041823 11.428427 -5.406604 2.3816178 -0.41727638 -2.7266989 1.605034 -1.6426905 5.7619777 -1.076552 2.4882374 -5.2826624 -1.6486669 -0.09781638 -11.413346 -5.195354 0.7883793 4.8922725 3.5572872 -4.6110506 -8.072327 -3.050028 5.2928567 -5.8290653 4.129208 1.1804894 -1.9732336 5.280156 -4.4855924 0.651957 -2.995281 4.3259034 7.1611943 1.9062015 2.8658297 -1.6794846 -1.9552013 6.742786 -8.956178 7.5960474 0.359824 -1.4987435 7.827216 3.1264422 1.7768929 -8.719101 0.8047758 6.7378507 3.5651252 3.0468616 3.7775466 6.591882 8.395987 -4.353248 -0.39753166 -1.4464087 3.6050384 -0.31609267 -4.8645945 -5.5714846 3.7658489 -3.3816617 -0.26696444 -4.9315867 -2.8966382 -7.6310086 1.8962276 3.2164197 -3.5113757 3.206369 4.027383 3.6462874 -4.635133 -3.25822 1.5954405 -5.830609 -3.538394 -8.285972 -0.22019397 3.872055 2.7435732 -3.4259052 -2.9843957 0.1700198 3.2299018 -0.4502849 1.8460222 -2.6033387 -2.1920974 -3.0664268 6.5671105 -0.008969814 3.1827242 -0.47372022 4.11082 -4.862425 -0.9417883 3.393567 -1.2393469 -5.514823 2.99769 -0.051794365 2.1363456 5.6333523 4.475176 2.9960315 -5.517238 1.4294105 0.17232035 3.2001948 -2.724758 1.3022139 2.9282439 3.2081566 -0.14286354 4.28154 6.3950534 1.3735162 3.7650115 4.1264973 -2.615658 2.193301 4.7462482 0.9756441 0.34600097 -3.7357407 -3.3297694 2.2764223 0.8661971 1.302506 -2.1675189 -1.1060238 1.2652143 5.0522246 -4.7266936 -3.9791384 -0.9650376 -0.36982918 -7.0886884 0.3057352 -0.4915082 1.117256 2.0768185 0.3439095 0.31913114 4.2806954 -4.567058 2.6013417 2.9775815 2.2639995 -0.07171331 1.0486546 -7.707505 -4.304461 -1.2914478 -4.7398543 1.6489223 -6.263239 -1.7682827 1.1540908 5.3559947 -1.8577298 -4.753279 -0.12247124 3.1017022 0.10629399 -0.60094637 -0.61526936 5.865832 4.75927 -2.5949461 2.3329775 -2.0250318 -6.302344 2.1618865 -6.331525 0.31372094 -6.741128 -3.6020093 1.2196637 -1.7227468 2.2241843 0.13878119 0.30503905 -0.50365657 -1.8880434 8.256037 2.5844898 -5.2099524 -0.20821175 1.9612505 -2.3150573 -5.896593 -9.755934 -2.4420614 -1.1486454 0.99300146 0.11147038 -6.116267 -8.114719 0.95149904 6.293251 3.2599587 1.6565278 -0.23360878 9.288939 3.0124485 -4.1758842 -9.948074 2.268253 -1.4589783 -1.3130064 5.560613	Taxa-4,11-diene is a diterpene consisting of taxane having two C=C double bonds at the 4(5)- and 11(12)-positions. It derives from a hydride of a taxane.
5281675	-3.8948956 4.9835687 -0.104597494 -3.0410907 0.4438947 -15.504567 -4.3030667 2.8354073 4.9085436 2.5572197 6.6556406 -10.991774 -3.0347784 15.561513 9.825926 -0.4281072 8.514387 -2.5340974 -22.009743 8.999284 -6.246989 -11.532111 -2.511272 -7.6784296 -0.48903927 0.7433253 -0.023890354 10.164239 -2.40147 -3.5730805 0.13480344 -1.7281802 6.9020214 7.955406 7.5253325 3.6190498 -0.9215494 4.911167 2.6097379 -3.0131838 -6.2509446 1.4257367 -2.2228715 -6.686904 1.3623927 -1.320236 9.058612 -1.5133134 2.6640024 17.11478 8.663862 -0.94796896 6.592421 4.041344 3.5836759 2.9829893 -10.046024 -1.0547571 -4.3115745 -2.5837615 -1.8251854 -6.416996 -1.4585211 2.8150568 -2.0208309 -2.0404572 3.2318058 5.3665524 -2.4817023 1.8510857 5.1540127 -0.51975495 -3.1453846 2.3010786 -2.6110585 -7.5755043 -12.318322 16.043713 7.95606 7.4615498 -1.2244956 -7.880688 -1.3176936 0.0855789 2.7203462 -1.664002 3.4740698 -1.8183699 12.957825 -5.954093 -0.98629504 -7.991252 -0.92963654 -0.12555468 2.345895 -0.07563554 4.7758546 2.935101 -5.389335 -1.1653323 3.587955 -8.034421 -13.304213 -1.7257088 10.428263 2.923165 -0.58407426 -1.3882798 3.9859257 -2.4234266 -8.265104 1.0831602 0.5904483 -1.1883447 14.06508 -8.904772 -1.5318915 -1.5922054 7.611918 10.807532 8.54165 1.6157451 -11.077267 -4.83079 9.690166 -12.89231 9.573656 8.920936 -10.872656 4.993175 1.6818762 3.6797273 -11.8884115 4.229184 19.91036 8.505418 -0.02780506 -5.5231924 9.676655 13.387419 -6.342381 -2.8146398 0.4116159 7.407984 19.269665 -8.335957 -4.376596 6.1800704 -12.122671 0.843689 13.040327 -2.0804715 -19.361553 4.4483275 -5.376112 5.496047 13.713584 4.864409 4.7234077 -10.126094 -8.8530035 1.8826207 -3.501957 -4.7851024 12.11907 -4.585314 22.621984 6.9235106 -5.2600975 -5.5970182 1.6572858 7.2987533 10.074304 -4.0911245 0.66112095 -0.012432024 8.543651 4.598181 -4.364491 5.229764 0.13913739 -2.8107905 -13.995867 -3.8539941 3.6465373 -4.4569345 -3.4466262 0.20463422 1.1388514 1.6563221 7.7320495 1.4842741 0.99533844 3.710534 -8.726014 3.0487788 4.379 -2.1454587 -2.112576 -1.8692154 2.6853547 -9.532483 4.0747194 7.594828 -0.28685117 -1.4952762 -2.3849509 -2.5716577 5.447329 4.902948 -1.0539907 6.5872035 -3.00498 -1.6813654 1.1787074 4.0740595 -1.861078 6.6602626 0.6207809 -7.453834 1.0350977 -10.469717 -4.977873 1.5306053 -7.420359 -6.470408 3.944478 -3.367922 3.9644835 -5.4962444 6.0737295 9.610758 4.8109183 -0.011266485 -6.5437098 -0.84863013 1.9992052 1.7533071 -4.9653473 -5.8486667 -0.8910876 -9.195205 -7.961552 -0.29563242 6.638062 -0.45127422 3.447512 -3.1941206 -3.174625 1.1687832 3.3955476 8.622389 1.1991341 4.172209 -0.7040187 2.7880187 3.0247033 -13.251218 -1.6042334 -5.039361 -2.5214033 -7.340801 -4.212027 5.264563 -8.348511 -1.1035632 2.4946222 2.2211607 4.5474715 6.1586747 5.1121354 -3.1223907 -1.0090692 11.8681755 15.016285 4.3339143 5.3888373 3.1771445 5.664929 1.1201224 -9.216519 -8.113171 -4.3706636 5.9254913 10.200954 -9.229294 0.0047873333 -2.3225951 12.799614 4.600108 0.77298534 -1.6445395 13.726171 -2.1608937 4.198961 -9.352759 3.236435 -5.122513 5.8066244 5.0422735	Orientin is a C-glycosyl compound that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 8. It has a role as an antioxidant and a metabolite. It is a C-glycosyl compound, a tetrahydroxyflavone and a 3'-hydroxyflavonoid. It derives from a luteolin.
3397	-0.66408527 5.4436398 -1.2492038 -3.1859186 0.5678905 -5.7616196 -6.657582 0.8491558 -2.8314192 3.2710695 7.9265866 -4.788823 -0.043479614 4.5488386 -0.88593274 -0.014316529 2.7366147 -2.7705386 -8.090294 4.860452 -10.102531 -3.1906986 1.7971649 -5.381684 -4.5615005 -1.2266879 1.6335034 4.8395677 0.06416637 -3.4225597 -2.866843 -0.5698827 2.0216188 5.699128 -0.099464476 5.267494 5.4199724 3.0325665 -1.2500514 2.8517728 -3.7037756 -1.2804382 -0.26834545 -2.8895063 -4.324178 -1.4168167 7.040696 -3.5577357 -1.4161832 1.3648043 7.36104 3.2156832 3.9332845 1.7330561 0.4799759 1.166752 2.6523998 -2.9815288 -4.6229773 -1.6805477 3.6652467 -0.4120437 1.857902 0.04227347 -0.65986735 3.02838 5.275046 2.888216 1.267909 0.86608124 -1.0535545 2.9875352 -1.7555575 1.0198739 -4.161365 -3.4367838 -1.242025 1.7791413 9.112971 1.3844215 2.4403553 -3.9961207 -2.7080019 0.7706402 3.96349 -5.123961 -0.21253735 1.7207283 7.238785 1.1553996 -5.3612494 -6.145904 0.007489193 2.4036798 -0.5084869 3.4277039 4.8886657 -1.3031311 -5.2266054 3.073102 0.99031204 -1.0751933 -0.057164654 -1.2223291 -3.4338953 1.1318914 -1.3526728 -0.7394675 2.1947305 3.6923568 -7.857506 -3.0768943 -1.4417573 -1.2293938 -0.8767605 -3.069246 -4.2764277 1.6407113 0.12757814 3.7388208 4.9224734 -4.2277355 -4.5999055 -4.909177 3.8376904 -5.029896 8.05012 7.5288577 -0.58314174 3.3619075 3.8611135 -4.5695124 -9.76652 4.9815583 3.5046816 4.082384 -1.0689949 -5.8949347 4.3927174 2.2344034 0.30937347 0.11145885 1.1891894 5.953059 8.688405 -9.344667 -3.2813096 6.516648 -4.5634413 0.8438622 2.307944 -6.1640334 -4.896456 3.1524444 -0.07594484 -2.897094 3.7615287 3.0792465 0.13607128 -2.5815816 -1.202584 -0.69140726 -4.040884 -1.4145255 -0.7954541 -3.5415556 9.030128 2.23703 -5.4754953 -5.0372477 -1.1990867 2.088317 6.4721603 -1.6916642 6.8057814 -6.1939487 9.374071 3.6763835 -5.4937596 0.5278066 7.7563443 0.7932337 -3.3178494 -0.552932 4.3645163 1.8657229 -7.7174225 3.8091114 1.9671302 2.9689484 9.434207 3.5964715 -0.03068629 -6.890998 -3.9539266 -2.442414 3.2826781 -0.9198549 -2.2193894 1.8980154 -0.8539728 -3.4537199 2.5597215 3.2503822 -2.056143 1.188823 0.029913202 -2.5109804 5.3775043 4.238124 -2.855357 4.5067163 -0.53126204 4.4608855 4.8085155 1.7820708 -3.670584 3.1420703 -4.1221833 -0.5681587 3.878103 -4.106692 -6.6996713 -4.791554 -4.320085 -0.9699286 5.8743987 -1.8972598 1.8529328 -1.7645407 3.1447163 11.944647 0.8247799 -2.808969 1.0252835 2.7701714 -3.2173257 3.007524 2.6917093 -1.0549034 1.8956172 -0.76449203 -1.8476596 4.235227 1.1552799 -0.63430506 5.945888 2.488872 -6.928791 1.9126109 2.3296366 8.774748 7.9393086 -1.47468 -9.125447 -0.9217719 4.4979568 -4.539692 2.4066093 -4.4100466 -0.04777047 -0.3227954 -2.0271258 2.4703708 -5.1873264 -1.6843047 1.336474 2.0559504 3.3811567 1.5793052 3.8066032 -0.9439356 4.8371797 6.7662773 12.680462 -5.3722634 4.394139 2.9109764 0.88403106 -1.6890255 -9.965321 -1.9106119 -6.911397 5.6398063 5.414757 -0.9723359 -1.1191744 -4.3051744 1.3242906 1.0304638 7.652814 3.1938941 6.0609093 -5.2639675 3.3651006 -6.1137094 -0.89593977 4.6002283 2.8819623 3.0750651	Flutamide is a monocarboxylic acid amide and a member of (trifluoromethyl)benzenes. It has a role as an androgen antagonist and an antineoplastic agent.
97041708	6.702218 7.02767 0.1137093 -2.164423 -3.1685967 -13.769437 -3.2919085 -1.035429 7.4823117 8.646853 5.214052 -6.5263076 -6.6167574 10.727087 3.1372333 0.80900764 12.791683 -5.3720074 -16.217972 10.650717 -8.170773 -12.395659 -11.614546 -2.6875935 -12.155872 3.4462428 1.7854662 15.6384115 0.52054554 -6.2315907 2.0522664 3.966068 0.4147416 9.2683115 17.51211 -1.2350607 -2.8799534 7.5224853 -2.0341358 0.5231254 -11.396981 4.373471 9.915201 0.7360337 -1.2044727 -1.5748172 2.567412 0.29617 -3.5203764 13.154432 7.119778 -5.5126553 7.896622 -1.8775833 8.426981 8.0053425 -2.1027818 10.860393 -3.221074 0.09029575 8.177854 -9.170647 -2.6098247 12.315561 -7.3425455 -2.5277884 3.0428023 6.026884 2.6037054 -6.8386846 -5.324771 4.2961793 -7.884249 1.2420135 4.6798997 -9.262536 -9.439765 13.427409 3.3376129 5.212141 -7.012339 -5.7637362 -3.2575505 9.254329 4.69157 -8.760983 7.134114 -3.1522064 12.579454 -6.096909 5.1745033 -2.9010193 -5.2260585 4.617744 -3.3287127 1.9127196 0.94906306 1.3845267 -3.3380246 -4.1060185 4.5181017 -9.897699 -13.273384 1.4310882 11.322668 6.5360065 -8.95877 -7.858531 -6.4007144 9.145183 -10.722856 5.696372 9.747852 -0.87218964 12.736266 -10.921123 -1.5626969 2.3980799 9.708695 9.851677 5.9774876 4.335606 -7.9991956 -5.147623 9.121462 -16.95604 15.270624 6.210311 -10.895415 9.885989 1.5654364 3.4488637 -13.242629 8.6277075 16.182003 4.2447033 8.9221 2.308203 12.78601 12.063309 -8.382296 0.5710844 3.2491994 5.2741776 8.358911 -5.5407495 -9.608409 12.256663 -8.632848 1.8766131 0.5611043 1.0554543 -6.470744 2.4314604 5.123973 1.0677054 12.943399 6.690048 13.10253 -5.6562138 -15.300789 1.5641192 -9.486439 -2.595022 -10.015785 -4.0800414 21.389347 5.0610156 -8.490823 -3.8182929 2.009613 6.872741 4.6400995 0.48132658 -4.106381 -1.1769977 3.7777016 12.212623 -3.2060306 3.7598064 -7.3039703 6.3466077 -11.612978 0.078969836 5.437613 -1.8323176 1.1007152 -6.5061607 3.197572 1.7910908 10.63543 7.96637 6.116897 -3.4801931 2.652152 5.809284 6.7942305 0.5856707 2.9893422 4.286515 4.7147183 2.2221928 7.449508 11.641339 6.940114 6.036203 2.1218095 1.2883738 0.9964109 9.691884 0.8890175 -2.7512133 -8.99303 -6.5905237 1.1733696 6.468661 0.5360408 -5.8128295 -0.17189176 -1.3900061 4.236854 -7.2356787 -3.7840495 3.8134153 1.7218279 -11.303299 -8.138223 1.6793413 1.8747036 7.7921815 -1.3545573 -0.7667347 5.7031054 1.9635985 -0.030606523 4.888677 7.6968994 1.3644036 -5.6802583 -9.549506 -7.957656 -3.43462 -4.9243975 2.5858822 -2.654171 -0.37597466 -0.122584134 2.6313841 -3.594014 -6.849785 3.9326925 1.4782001 -5.095429 5.6372476 3.2824693 12.503211 5.294798 -11.045451 -1.1837819 3.8884392 -9.569364 0.59931207 -3.067958 -0.4197018 -5.2117314 -6.1990395 4.374565 -1.4043967 9.577879 -0.33669102 -2.504125 -0.91606534 -3.0171182 5.764429 13.400914 4.785278 -3.1820042 -6.4791746 -0.6016053 -4.328785 -6.7067456 -6.423923 3.3417277 -0.051683646 2.1045344 -11.472901 -14.025235 -4.48147 13.939257 5.228988 3.325654 -6.0512843 17.629423 -0.07596843 -2.238673 -15.648641 0.5028554 -5.916706 5.393779 6.2464356	5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid is a steroid glucosiduronic that is 5alpha-androstane-3alpha,17beta-diol carrying a glucosiduronic acid residue at position 17. It is a steroid glucosiduronic acid and a 3alpha-hydroxy steroid. It derives from a 5alpha-androstane-3alpha,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronate.
18064	-1.2242254 -0.5851176 -1.0499378 0.62179315 -0.59750926 -1.0755336 -0.016860217 -0.016834468 -0.54914916 0.5040813 1.9529557 -1.3969587 -0.30677432 1.281975 1.5993927 -1.4042605 -0.1939778 -1.2600782 -3.1860583 2.0660348 -2.7243369 -0.706338 -0.69550914 -1.1769388 -0.71730596 0.20608905 -0.57268524 1.8041954 -1.6398251 -1.9448258 -1.3489313 -0.3253602 -0.3146916 3.6473448 1.2643697 0.7633182 -1.4197875 1.2809433 0.6906228 -0.94316363 0.29269755 0.20534559 1.0357053 1.481226 -1.9667213 -0.2862945 2.4512792 -1.3785416 -0.47894728 1.5655245 0.716472 0.1146062 1.3119087 1.3165584 0.36151028 1.3312083 -0.85208535 -0.19190504 -1.1222694 -1.2564447 -0.019987762 -0.41981417 0.611893 1.6458961 -2.9987319 0.60153264 0.29425657 0.6644386 -0.1723197 0.18982697 0.45136705 0.017132744 -0.98197615 -0.56250167 -1.0048779 -1.0155507 -2.0583131 1.2576299 1.3875163 2.2103477 0.0021733642 0.33476448 -0.34652692 2.0587006 0.072853625 -0.70106465 -1.8938857 0.11822961 1.4487054 -0.022396713 -0.9061812 -0.19398755 -0.8279876 0.99757797 -0.27491418 0.5831754 2.0809476 -1.4799137 -0.009156227 0.8533625 -1.4013977 0.4185884 -0.5138914 1.5873499 0.2236748 -0.19573781 -0.1177925 -0.7176384 -0.5210815 1.5788689 -2.721271 0.20879902 -0.41060024 -0.8942549 -0.93359476 0.38452885 0.88911617 1.0028069 -0.11423567 2.5015552 0.2353391 0.47397563 -0.30462435 -1.5843754 0.6917594 -0.73566544 2.8385823 -0.32175782 0.09721798 1.0537568 2.0238552 -1.0872363 -1.1106873 2.3351011 -0.26665896 -0.21740414 1.3203634 -0.6112151 1.0332694 1.5764517 -1.1398122 0.16184032 -0.3333042 0.1669067 3.186965 -0.28009683 -1.9917551 2.0877054 -0.4938218 -0.33329776 0.7692293 -1.2250386 0.29900396 -0.27708015 -0.33584177 -0.42295423 -0.52698654 -0.10485824 0.58986104 -0.9411338 -1.1127617 -0.052174173 -1.6423445 0.8201392 0.11063548 -1.6957774 1.6307926 1.7447351 -1.9823052 0.0674386 1.0091534 0.7821687 0.6083963 0.64325666 0.10252979 0.03684601 2.2125556 1.5973403 -0.22060497 -1.2831911 0.562272 1.6332667 -0.30226696 0.60992664 0.48350543 1.6945529 -1.5135599 0.78141624 0.6392808 0.6815944 2.0231025 1.7085166 1.3136318 -0.29286522 0.6893864 -1.4325138 0.78889716 -0.045982897 0.80014443 -0.4027963 -0.5047978 -2.433349 1.8208088 2.1802993 -0.32025754 1.1627676 -0.2983067 -0.1315137 0.7203154 1.4172188 -1.4688394 0.7267906 -0.10311716 0.71182543 2.0047412 1.1982412 -0.607765 0.85873926 -1.1875758 0.6652872 -0.7295149 -0.900453 -1.4120218 0.07751031 -1.5414959 -0.68740594 0.43596038 0.13780272 0.44811225 0.8552336 0.8778137 3.1426287 -0.39657333 0.040463764 0.13883826 0.5863384 0.45737392 0.855643 -0.77575785 0.08248091 0.848411 -0.85192394 -0.07828468 -0.12092623 -1.6730803 -0.17931528 3.307154 -1.1033875 -1.885184 -0.9682107 -0.30960393 0.35213992 2.3588247 0.55655605 -1.2073035 0.12333217 0.5798769 -1.0336856 -0.117148854 -0.87070036 0.7642485 -0.23947862 -1.0715247 -0.052523106 0.08769609 -0.9106059 1.0813135 0.40361395 1.3491983 1.3434196 0.14407349 -1.55388 0.96162313 2.7584984 2.2159529 -1.9578278 0.3540424 0.23479465 1.1603652 -2.0825062 -1.8456786 -1.1433451 -1.3104341 2.327414 2.9035447 -1.1772448 1.1106739 0.516672 1.7665892 1.1637943 3.182283 -1.2642426 1.6095334 -1.5710771 -0.07206978 -1.002905 -0.7561488 1.0004487 1.2084974 -0.12478113	S-methyl methanethiosulfonate is a sulfonic acid derivative obtained by condensaton of methanesulfonic acid with methanethiol. It has a role as a metabolite. It derives from a methanesulfonic acid and a methanethiol.
16684437	-0.8640008 1.635619 -0.96333915 -2.4425004 -6.0369654 -5.709274 -0.5606082 -0.6952106 2.9659982 1.9321129 4.0244503 -1.1096989 1.7596774 -0.64717335 0.7323171 -2.4979308 1.3668227 -2.470797 -6.3672905 1.3059958 1.1472595 -4.40334 -2.2318604 -1.8312839 -3.1253018 -4.785748 0.81506526 6.5576506 0.3242285 -4.9271574 0.2248541 -3.4039817 -0.66137564 3.267922 4.296709 1.5880752 -0.46815923 2.9855437 3.8526647 -0.6715734 0.6412681 6.887411 0.34616095 -4.9958644 -2.3479967 -1.1057489 0.121179 1.5285982 -0.09623679 4.248235 5.9097753 -2.9329925 1.5611603 3.312371 4.3211155 -0.45020515 -0.79853606 -1.1106725 -1.4857885 -1.7982501 1.0361638 -0.905476 1.5088829 4.523517 -5.292218 4.8551483 3.771228 -2.1796758 2.6915746 1.2074136 1.1960373 4.198092 -6.377419 0.760528 -2.0615501 -0.6684121 -8.206886 2.1056783 1.9187217 2.878398 -5.218312 -2.2236097 -1.6791595 3.6169002 2.2782624 -3.0667303 1.2498344 -0.07536605 5.1955056 -1.1173487 -2.4053187 0.21500792 0.47281662 3.9577396 -2.6813087 0.19304521 6.9690094 -1.4703541 0.78371197 -3.2526708 3.9166749 -1.9962357 -2.9235172 -2.3921378 -2.3455713 0.14804778 -2.2308693 -4.4353285 -0.12239422 3.6120148 -1.019426 -1.1764989 -3.9606574 -0.190707 2.4918702 0.1594485 0.8143882 4.2833257 1.9047741 2.550458 -1.2880337 0.30704975 1.456068 -1.1739118 -0.0059330016 -6.81815 6.291604 5.430094 0.36566448 4.7610087 2.7031543 0.86327314 -8.389218 5.788586 5.3260775 1.1607202 1.082786 1.9391115 9.745312 5.8188496 -1.9441968 -1.0914453 -4.655891 2.3586144 5.7975965 -9.892731 -1.6491488 3.76487 -2.0279098 -0.57561177 -1.3983822 0.74665993 -5.9865956 1.5267334 3.3358116 0.32945988 3.2578094 2.571487 6.1522317 -3.4787045 -7.7027626 1.2650435 -1.9166243 -4.4422007 -0.5963292 -3.130003 7.393811 6.4134707 -8.75691 2.5857015 4.1407857 7.012347 1.699733 5.1572084 -1.5982959 -2.0635207 6.392602 7.7996683 -2.3029644 -3.695048 -0.045658126 0.07247409 -5.76612 1.1219707 -1.078632 1.0529335 -5.494696 4.0130954 -0.7475595 0.5766038 3.6087058 5.1145363 4.1016407 0.07546975 2.4235506 -0.9933303 6.811534 1.9013857 0.37792778 1.9323149 -3.9184573 -1.0907909 0.8445332 6.0837865 -0.62744284 -0.39186585 2.9458246 1.913884 1.7609122 4.1494246 -1.012145 -1.6517496 0.0647863 -3.1507313 2.0860019 2.86042 -2.912262 -0.3124423 3.8137245 4.2765512 0.2822628 2.759487 -4.0088496 2.417382 -3.420298 1.7110094 -0.5612897 3.0919309 -0.9398464 3.2903113 2.4559588 4.256474 -1.7422938 -2.445622 1.5632521 3.3658042 0.8050124 -1.1540636 -5.4667077 -2.1805668 0.81018394 3.3660395 0.061371088 -0.6676683 -1.4888034 -2.3222723 1.4905486 1.6935377 -2.7860377 -1.3267704 1.3364385 0.7800713 -0.624861 0.7348524 -0.5856151 1.1412358 -0.6825252 -0.94259167 1.2291782 0.21717879 0.25122416 -1.9678035 -0.79415023 -1.4636147 -1.6980774 1.483402 -2.4509647 1.285977 2.4674392 -2.4360173 -0.9916545 -2.690557 1.9715984 5.9136705 2.1630569 -1.7345423 -1.7527074 -1.0205314 0.6599375 0.6944366 -4.846712 1.0132849 -1.3175261 0.5499793 1.7598023 -2.8671541 1.0307361 -0.4123855 2.1765745 1.6292521 6.870276 -0.24490412 4.306525 -3.6760566 0.74810046 -7.1233964 -0.67124623 -0.8913846 2.3940556 2.779686	Lead tetraacetate is an acetate salt with formula Pb(OAc)4. It is used as a selective oxidising agent in organic synthesis. It has a role as an oxidising agent. It is an acetate salt and a lead molecular entity. It contains a lead(4+) and an acetate.
21729595	0.91184354 1.6424086 -2.791864 -2.7599187 -3.2102673 -2.6171591 -4.497053 1.5418785 -0.8638485 6.1680503 1.5556706 -3.516551 1.7818176 6.4912424 3.4207714 -1.6771253 1.5873835 -1.8877393 -5.6844997 0.30617622 -3.1755733 -4.7934546 -4.329924 -3.0600047 -2.3060005 0.5783737 1.055739 8.692702 -1.3525597 -4.3318815 -0.02796141 -0.9162159 -0.63926375 3.1139598 5.264969 2.3797731 -0.46787897 2.4787004 -2.3390498 -0.31719682 1.3980607 0.68813777 4.4865193 -3.2602377 -2.2695446 -2.1355286 1.5891032 -0.61856204 0.55063415 4.550946 4.907798 -2.6997702 4.9268894 1.8262361 2.3120337 -0.3307504 0.27559927 -1.0964657 -0.5164465 -2.6918347 3.681435 -4.141151 -0.50677526 5.283037 -2.3931231 0.69890726 1.3099453 0.85010004 1.1371267 -1.1880217 1.2311572 3.3623042 -5.590487 -0.7593079 -0.20801452 -0.68278337 -2.0744493 3.0237021 2.370841 1.2268631 -1.9097047 0.6077998 0.90117973 3.5725698 2.0439014 -2.8706524 2.493124 -2.909052 5.6315684 -2.1680684 -1.071273 0.06790023 2.9906685 -0.060869336 -0.28360486 2.134148 0.25311035 1.1950719 -1.5244029 -1.3352218 -0.14797968 -3.0754938 -3.996248 -0.89921075 0.81465733 1.3198438 -1.3726174 -2.264498 0.45508146 1.9551089 -3.1439364 -1.0650009 -4.657929 -1.0807867 1.1042935 -2.1742523 0.45141563 1.6333314 3.197906 4.878274 3.6012769 0.8839047 1.7919037 1.5226951 2.60847 -8.201414 5.760068 3.8163161 -2.3223073 4.2131305 5.8136334 1.1027355 -5.681574 1.3751214 4.1747847 0.20993699 -0.32382402 3.125724 6.175538 4.477611 -3.4105148 -0.8642989 -1.5955753 3.2213645 3.3652697 -8.250684 -1.47733 0.46756586 -5.887335 0.8817102 -1.9614556 -3.8334622 -7.937718 3.3890026 1.9616864 -2.0574965 2.422445 4.5715046 4.3521404 -2.502766 -4.448817 1.2007442 -2.085616 -5.0295143 -0.024211697 -0.36754787 1.1179037 3.61209 -4.411322 -0.22388983 0.6315119 5.0987806 0.20870739 2.1714227 -1.0948797 -2.7097836 2.9993453 5.4628377 -2.4487548 -2.3045 1.4831923 3.0204053 -3.0530674 -1.3185607 3.385868 0.1408111 -4.619722 1.6027696 0.7939058 2.4202971 2.32001 4.347097 0.7019416 -1.8560024 0.59182143 -0.24059135 3.4786139 1.1908332 1.7630627 2.9878726 0.6443539 -2.3047333 2.199474 3.7086892 -0.17913172 0.77604717 2.0241752 -3.6165266 2.3124003 1.2848728 -1.3728501 1.491865 -1.212929 -3.756596 0.71702254 0.638075 0.30714098 0.6381107 1.2802225 -3.2125084 0.88012975 -0.6978898 -2.9493377 0.74208534 -4.474522 -0.77442664 -1.5670333 0.7745764 -0.31099012 2.2562585 1.8488009 2.9004111 1.1878598 -4.476656 2.645472 0.3408528 2.3315816 -1.9559851 -1.3116064 -5.3560276 -2.408545 1.2148541 -0.26875433 -0.52354455 -2.182804 0.6082777 -0.40805337 0.11875951 -3.9816587 -1.2739446 1.3300623 2.1020882 0.5355445 1.7274518 1.3189739 0.43170187 3.3443549 -1.8644996 -0.47177914 -0.24273662 -2.4845266 -1.2038832 -4.357927 -0.047878478 -3.0147994 1.917225 2.1780882 -0.22410366 0.98841256 0.6691146 -1.0977118 -2.055379 -1.7860689 2.6388164 2.1243029 -2.1714642 1.6731732 2.7252667 2.3754783 -1.5877842 -6.3849254 2.1058445 -2.1033502 1.7727344 3.818068 -2.4983044 -2.9966686 0.8652638 3.754418 3.3129547 1.7907486 2.1142454 5.2701936 -1.1791266 -2.4362974 -6.213882 1.9115455 0.4243218 -1.1939212 2.611012	7-epi-zingiberene is a sesquiterpene that is 2-methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (R configuration). 7-Epizingiberene is a specific sesquiterpene with toxic and repellent properties that is produced and stored in glandular trichomes. It has a role as an insect repellent and a semiochemical. It is a sesquiterpene and a cycloalkene.
46931171	-0.6601439 10.964515 -1.6971303 -4.2284293 -3.3233175 -6.840806 -6.5110517 5.547609 1.7640395 1.856852 6.856666 -11.473941 -2.1000574 13.192302 0.12381259 -2.5991683 1.0214623 -0.053645134 -15.343545 4.1607156 -7.6995006 -6.086215 -4.482213 -5.7183533 -5.1174536 0.7371964 0.64973456 5.6714916 -1.7620109 -7.9290533 1.6580737 -2.1897972 0.9643815 6.647826 6.827529 5.9147587 -0.23571955 3.8611448 -2.7836752 -0.15476134 -1.0950546 -1.2624989 -2.0870783 -4.3303494 -4.4508753 2.370306 3.971082 1.9336473 0.2934106 4.1917458 7.5492325 -0.6176435 2.4837856 5.9745803 1.7928164 -2.1498997 2.2304735 -2.5615392 -4.5985823 -2.499605 -1.6492028 -3.946168 3.9199927 3.729948 -3.6663795 -0.8853407 2.7549403 4.0799007 -3.039402 2.0247898 2.3737032 1.5751758 -5.4713144 -2.335912 -4.6599517 -0.32723543 -4.0650697 6.069001 6.5088015 5.5795207 -3.417182 -7.2522473 3.1696618 4.0512857 -0.8771459 -2.2237508 4.253118 5.12391 8.323672 -5.360803 -3.0462232 -4.1678505 0.80575985 -0.71168274 0.39888504 6.5451775 0.46423835 1.3355851 -3.0369797 2.4444988 1.0054358 -3.3086538 -8.06041 -3.2043679 3.4272387 -4.0870647 -0.1989038 5.5283737 -0.92970103 3.0315967 -4.067654 -4.0617166 -4.6784067 -4.249665 8.658767 -3.1860366 -0.17348629 2.0758855 5.341546 7.5081177 5.749962 0.6650965 -12.351752 -1.720631 4.202812 -3.1725297 10.618453 6.692316 -1.4665899 3.9780676 5.747604 2.5304546 -9.962231 3.0140245 13.0904875 0.38406295 2.0419068 -1.099272 11.321117 6.5099635 -2.7752037 -3.8253677 -0.9203255 7.3488173 10.073005 -5.265514 -3.2675607 7.7428646 -5.5775337 -0.49771366 5.0686183 0.74145865 -16.766476 1.1978488 -0.88389087 -1.5003078 8.332173 4.733928 4.378927 -5.768714 -2.079112 0.22392887 -8.768751 -4.792097 4.4679055 -6.2616167 12.075438 1.7099836 -0.42366198 2.4942496 0.3065948 0.6671875 6.7185144 -5.688535 -0.49599963 -0.23659962 7.6775703 4.825422 0.19068944 -1.3715134 -0.52743006 -2.947102 -3.6494563 0.5015345 5.002144 -3.9581206 -1.0235146 4.0948396 3.345765 -0.6287734 7.780498 4.1398354 -1.3120997 -2.4815726 -2.1448305 1.4249673 -1.472308 -3.0446823 -1.4073716 -2.408727 2.3993204 -2.61886 2.6182795 4.013478 2.8776846 3.12577 -0.12096372 -3.9648907 6.919592 1.7689419 4.8449416 4.8193097 3.0370467 8.3236 2.0993247 3.7835271 0.62541837 4.9810038 0.20032038 -2.815579 -0.73188436 -10.468404 -3.2376366 1.6613712 -8.648905 -2.928526 2.8943589 -5.036724 -0.5296166 -2.7523458 -1.1061919 4.532012 -0.16637707 -0.9569444 1.5633513 -3.7790482 2.5450473 1.3420701 1.4016786 -1.472298 1.6587615 -8.1916 -3.6823368 -2.563921 6.7452736 0.5416613 1.4404564 1.052007 -0.89130795 2.2028067 6.548156 3.020941 4.2795243 4.3980308 -2.5104966 -1.7962503 2.0960653 -5.3517427 -0.6958425 -2.2020576 2.299859 -4.7709465 -4.334076 4.0666523 -3.2695796 2.9000204 0.32292014 0.067445405 2.68281 -0.73302376 4.345858 1.09718 -2.4745262 2.4459977 10.615961 3.3489041 3.6391785 -2.680936 0.13417536 -1.0487138 -2.5130885 -2.150782 -0.5130526 3.3530285 7.9238877 -2.6459618 -2.1493745 0.63167477 4.813964 0.3102106 1.6727265 -0.73867905 9.997545 -8.640346 -0.16596021 -6.559096 -2.2146995 2.5228586 1.4909672 1.8447474	6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-oxo tautomer)(1-) is the anion formed from 6-methyl-7-oxo-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups). It is the major species at physiological pH. It derives from a lumazine and a ribitol. It is a conjugate base of a 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-oxo tautomer). It is a tautomer of a 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-hydroxy tautomer)(1-).
5487	1.5368295 6.3624616 -4.250338 -2.7483969 2.5556145 -1.0308099 -6.47322 1.5624968 -2.8650432 0.10014075 4.5417275 -3.576863 -0.2682465 4.232853 1.141012 -0.026942164 1.8693771 1.7163687 -5.5697265 3.0842216 -5.0953074 -1.4560333 -1.5063146 -3.470693 -2.6113195 1.1059088 -1.0943238 2.2618885 0.07991357 -1.736167 0.9050165 1.8456051 4.920709 5.582797 1.7401974 3.8164139 0.9751685 0.10750109 1.3534808 -2.5463989 -1.8764596 -0.21820547 -0.42159963 -1.8205248 -0.46221358 -0.5158294 5.840782 -4.7081094 -1.0124184 1.0558765 2.7431355 0.04901576 4.729277 3.1966367 0.6167592 2.2304945 -0.39861172 -0.38097587 -5.59691 -1.5724912 2.1081421 0.5556787 1.6014653 3.1858265 -2.0701866 0.28505158 -0.2615211 2.9908724 -2.0921798 1.5231272 0.7470573 3.104703 -3.1752803 -3.8008122 -0.8597511 0.099271595 -2.0166028 3.9614892 8.9826 4.6615252 1.2636623 -3.4984064 1.0936006 3.072077 -0.69383913 0.11472563 0.8006467 0.33248883 8.287867 -3.4364014 -3.1587124 -4.2769217 -1.4479383 1.4612638 -1.4205955 4.5343547 -1.0713323 -1.3823553 -2.6928368 2.4009671 1.9697589 -5.7994485 -5.9153976 -2.4744954 4.422822 -0.33915293 -0.25410524 -0.9474578 -0.6923419 5.31473 -3.3890173 -1.9710433 -3.0953476 -2.8959 4.7108006 -4.8330054 1.5136764 1.9555687 0.985563 5.0001845 2.9949198 -4.1606545 -6.620777 -1.6304098 7.919161 -4.0362406 9.589827 1.8079512 -0.28262568 3.7777216 2.4637086 -0.18412742 -7.937281 5.390998 8.174675 0.8867781 1.0798184 -3.570321 2.7913947 5.212714 0.0038167164 -2.9148886 1.1088749 4.0558233 2.786599 -3.8624735 -4.1411304 5.87447 -7.14245 0.29455468 3.2337687 -0.40362453 -5.9484763 0.13176474 -1.0623376 -4.973403 5.036317 0.5260863 -0.25294846 -6.4987054 1.1013857 -1.3159262 -9.632842 -0.7508515 2.6454105 -5.028376 7.315018 2.6495376 -0.23644209 -2.4534278 -2.5848725 -3.4465606 6.8007517 -4.1166244 3.8012066 -2.202875 -0.056324974 -1.0729439 -1.0606837 3.0293212 2.98806 0.68237287 -0.47438735 -1.7551789 6.0758758 -0.16433215 -2.6774964 2.4365962 -1.3045299 -1.707626 9.240094 -0.62535506 -0.08590692 -3.186524 -4.033216 -2.479301 -0.55904377 -3.0709758 -0.5206908 -2.195969 4.54839 -6.0622797 2.7048652 2.2582738 -0.38203353 3.6109805 -1.1181761 -1.6589912 3.3437605 2.4450905 -1.9712207 7.5931416 5.009857 5.2274613 6.450695 3.367087 0.38264406 -0.106703736 -4.824731 0.2626288 5.5380173 -9.721066 -5.0598626 -3.1088529 -4.2385325 -2.0406666 6.4197526 -8.018236 2.3018918 -3.1952622 -2.3224664 4.349565 2.6137075 -2.9396772 0.2695616 2.6998858 0.06312739 2.0475395 2.3617296 1.348013 2.631631 -7.210869 -3.6293793 1.473602 -2.2993565 -1.2333452 5.509234 2.0204964 -2.302673 1.8633443 2.0316536 3.4768808 5.523483 -1.003723 -5.3178873 0.15205792 4.636336 -3.8945725 2.2515204 -6.572444 -2.8918927 -0.6562091 -4.6946187 5.4077024 -6.3269186 -1.2561295 -2.2128344 1.784461 2.6274824 4.1045523 1.7197438 0.40392053 1.6467278 3.917983 8.164284 -6.6199055 1.7034804 2.61987 -1.9678645 -0.036405638 -4.9696727 -5.222709 -2.16412 4.6808352 1.9790561 -2.410964 1.3327186 -0.98136264 1.4444027 -4.068441 1.9218918 -0.66586375 4.0469913 -2.7576563 1.9388603 -3.3889003 1.1901754 3.495648 -1.4575098 -0.10345147	Tizanidine is 2,1,3-Benzothiadiazole substituted at C-4 by a Delta(1)-imidazolin-2-ylamino group and at C-4 by a chloro group. It is an agonist at alpha2-adrenergic receptor sites. It has a role as an alpha-adrenergic agonist and a muscle relaxant. It is a benzothiadiazole and a member of imidazoles.
8594	-2.285081 6.4249835 -2.784813 -4.252589 1.4737167 -7.9788656 -6.732661 5.2922873 -4.735339 1.6979978 4.355139 -4.4279737 0.8778997 4.0045023 4.280663 -2.822988 3.1442235 1.0344961 -8.219995 5.1782694 -5.132735 -2.4469733 0.74939793 -7.8625083 2.5078335 -2.4994154 -0.31430036 5.5351095 -2.455295 -6.095583 -2.3354816 -2.6647835 3.2187576 3.1384318 -1.1719261 6.363879 4.209253 3.213749 0.20705768 2.8807826 -4.412023 4.1793633 3.0462396 -3.8481631 -3.4335012 -1.7923845 7.530964 -3.0812912 -2.9476357 3.2112632 8.083977 1.0709113 2.6231792 3.9411862 -2.8309472 -2.7271826 -2.7794967 -5.429502 -5.2479115 0.35985836 0.22044347 0.7117263 -0.3114698 1.271702 -3.4369361 4.920737 -0.91254294 0.947683 -2.1300554 3.0843031 0.52981913 3.6865883 -3.5472429 1.0592752 -3.042659 -0.57006085 -4.575088 4.4720974 5.88482 8.623844 1.4952908 -4.2792034 1.2688314 1.2012944 -2.3046408 -2.5243058 -0.22853379 -2.7078996 5.8522086 -0.62914985 -1.3586482 -6.9500346 -1.0654405 3.6552165 0.82936734 0.6522056 0.5746355 -1.8909228 -9.212792 -0.22732167 -3.866265 -2.6564853 -5.2119226 -3.2594218 3.770049 -0.10454482 -0.22906071 -6.109854 1.6271408 0.7331126 -2.197045 -5.2408967 -5.2507014 -1.7742938 5.8103504 -4.096734 4.784298 3.0931053 0.4977256 6.6175523 0.92792326 -2.3821642 -4.8418713 -1.5908487 9.133796 -5.5843124 5.0269737 6.4104643 0.42443705 0.0750013 6.87251 1.4613345 -8.541851 3.5062425 5.5718865 3.3832645 -4.667486 -8.165637 0.6871157 6.1435623 -1.0888747 -1.533025 -1.5114795 3.9908643 10.662169 -7.252421 -1.680842 1.5292784 -6.2852387 1.953186 10.414559 -6.7433496 -11.343591 2.5287666 -0.7345954 -1.0222037 3.524459 -1.9696318 0.7663001 -8.866071 -2.13058 -2.376215 -4.6256237 -1.9658687 5.4380183 -4.169171 11.100573 4.023838 -5.286401 -5.0927715 -1.2113067 -2.8985877 7.4842567 -0.69128484 4.8536377 -3.8838232 5.0638413 0.47789592 -7.158839 -1.374687 10.65216 -1.6891716 -5.731847 0.5586962 3.6859643 1.65757 -8.564185 2.6925464 -3.2626574 0.33561182 8.144637 -3.7306976 -0.3427235 -3.0450256 -7.0553274 -3.2160447 4.6332917 0.7684977 -1.4844177 -1.8134705 -1.0794764 -10.756345 0.9464504 4.247015 -0.56986994 1.5306244 3.246057 -2.2200577 7.99114 4.4342885 -1.4008547 8.068152 1.3949131 1.7610008 7.424478 1.120065 -5.4082413 1.3813069 -0.14691418 -3.5751896 2.2762089 -6.0267067 -8.800618 -3.4734952 -8.214788 2.127015 6.673476 -0.8294921 0.7802411 -3.0766008 1.3809987 10.605853 0.535443 -2.3109426 -2.8226862 0.68413633 -2.821311 -0.10033162 1.1436725 -0.85087055 0.6280826 -4.2400537 -4.123777 0.6945666 -1.4501904 -4.5538716 4.3591795 0.4184876 -6.5737553 3.3940613 3.920292 6.3761187 4.633376 -2.257593 -6.235799 0.35748947 5.5262246 -4.2670674 2.3330848 -7.4061775 -1.6233108 -3.4490333 -6.006094 3.1546454 -6.7447476 -2.0674849 -1.8873241 2.136574 1.5429282 4.145622 3.6275916 -1.3145958 3.329268 10.426348 10.247673 -5.956295 2.7638297 6.0121484 -0.47549745 -0.20386295 -8.176831 -7.6630654 -3.772684 7.325392 3.436173 -2.9108164 6.0103908 -1.5926613 4.085292 -1.9640001 4.182007 0.056912713 6.1597133 -3.224616 1.8245256 -4.9058843 2.5803 0.5137242 1.219984 5.4679503	Naptalam is a dicarboxylic acid monoamide which results from addition of one equivalent of 1-naphthylamine to phthalic anhydride. It has a role as a herbicide. It is a dicarboxylic acid monoamide, a carboxylic acid and a N-(1-naphthyl)carboxamide. It is a conjugate acid of a naptalamate.
23583984	6.6057105 6.378312 -3.5019755 -4.1644006 -4.81987 -6.741494 -6.0162864 1.1214873 -0.15859865 9.08847 6.215327 -10.186882 -1.1366702 10.975721 1.755039 0.28547257 8.341024 -2.151092 -7.741318 6.200546 -9.815286 -9.627022 -9.959743 -4.2807355 -9.672329 3.9412587 1.6989523 17.66592 -2.7631054 -7.482838 1.16314 0.537525 -1.973209 8.603366 12.007215 1.4477006 -2.4491038 4.4812236 -7.36383 3.3407059 -5.3062305 0.7404403 13.390895 -0.21403205 -5.4632215 -4.195779 3.7424395 -0.77203923 -2.760661 5.9709578 7.254856 -3.6976597 5.3288445 1.1291853 2.5057104 5.333994 1.9950393 5.7152066 0.026869781 -1.4929574 4.4633813 -9.986475 -2.4386542 13.13209 -3.9365392 -1.5509781 3.560507 4.2625265 2.9855099 -2.649479 -4.2521057 3.922608 -6.305715 -1.8073986 3.3749194 -5.721877 -2.7868557 11.7366905 4.7719097 5.514268 -4.5081334 -1.4007441 -0.38127977 9.313285 3.8735685 -8.165688 3.1484401 -4.561987 16.051964 -5.775725 3.724171 -1.6471423 -3.0687888 2.481782 -2.9463365 6.281922 -2.14734 1.742459 -6.000005 -0.97683203 0.18752101 -8.348494 -8.944981 0.110926926 4.5919733 4.698283 -9.34639 -6.7291656 -5.193384 8.787727 -9.024263 1.6817809 1.0990578 0.24831417 5.110231 -5.690288 -0.49171853 -0.14954686 7.341282 10.698124 4.99643 4.241371 -4.9227266 -1.9434284 7.448445 -11.467564 12.051936 6.4058375 -5.199508 6.2924776 7.825266 0.9981749 -10.305227 1.494311 9.237206 2.012062 4.3393383 4.8399124 10.649888 6.043766 -6.927227 1.1155484 0.85862935 7.256256 2.01435 -7.6019363 -6.791621 5.543172 -5.2149696 0.37225884 -4.318978 -4.333945 -8.912059 4.500228 5.203527 -3.929321 6.2599754 5.349236 7.0721793 -2.9191864 -7.600157 2.538514 -6.3831744 -6.3638587 -11.016118 -3.4938588 8.675086 3.044885 -4.9931254 -3.0358086 -1.7388402 5.13256 0.64408916 2.2504182 -3.382344 -4.439228 1.1224575 10.143775 -5.2933397 -1.5759661 -0.28566596 5.288166 -7.4443007 -0.36482403 7.4896064 1.9951713 -3.3595092 0.89321566 3.9839315 5.8828845 7.7697506 8.798465 4.9692445 -7.9721365 0.66407347 1.9525932 7.2434225 1.3863375 2.7670696 3.6134048 1.7343092 0.023783825 7.3438716 9.502963 3.5611963 4.2088623 5.1693125 -1.83069 3.3700957 5.980276 1.0064156 -2.3822043 -5.9302535 -6.5157847 2.5139606 2.6346724 -0.63110113 -3.9990883 0.7116475 -0.07877232 4.7284255 -5.0408726 -5.5682383 0.97993296 -3.373887 -7.990623 -4.834517 2.1618226 -2.58082 7.7416644 0.15301606 -0.4966135 3.7775939 -2.5186362 4.6333356 3.2881315 5.006413 0.87751186 0.35832718 -8.602942 -7.24707 -2.2285416 -4.091743 1.5496063 -5.1391287 -0.4544644 -0.8904949 4.196352 -4.543398 -5.4285917 4.99398 2.13094 -1.4959203 2.9034576 -1.5528492 6.9582834 6.8994403 -5.0819097 0.8134502 1.8680003 -5.5666914 0.5489954 -6.115131 0.19153097 -4.965596 -2.79745 4.2637424 -2.0869389 6.565227 -1.2708095 -0.9495722 -3.4249756 -3.1461198 10.049506 8.096599 -1.7647637 -0.5987613 -0.74526715 -2.0117986 -8.772084 -13.236583 -2.2903376 0.174168 1.1915028 3.32385 -7.8325763 -11.549292 -1.1079715 10.888339 4.7721457 6.2646837 -0.064023584 12.773913 -0.2533434 -5.18014 -14.232702 1.8309206 -3.9911423 2.0496845 6.908587	(25S)-Delta(7)-dafachronic acid is a Delta(7)-dafachronic acid that has S configuration at position 25 (the carbon attached to the carboxy group). It has a role as a Caenorhabditis elegans metabolite. It is a conjugate acid of a (25S)-Delta(7)-dafachronate.
440312	-0.48873794 0.6833662 0.6869058 -1.4604656 -0.9540437 -5.0628815 1.6533463 1.2218876 -1.7041767 1.763005 1.2562902 -2.8138146 0.6269214 -0.9844745 -0.7269423 -0.84978485 0.21284631 0.35025308 -2.4857547 3.2788866 -3.6765115 -1.8805594 -3.080324 -4.1441255 -1.3941927 2.1823082 1.5311224 1.8362004 -0.61428845 -1.6040738 -1.2740798 -1.3087366 0.40155214 2.670251 1.6583456 1.204477 -0.52234435 3.4681537 -0.5317778 4.0257044 -1.1118132 -1.2298003 -1.5237347 0.51122105 -2.6987922 0.110469565 -0.7177375 2.0468378 -2.0357487 2.0158176 1.2662414 1.6759768 -0.59547466 1.9778203 2.1430135 -0.0078041106 0.010836095 1.475143 0.11078585 -0.7561958 0.03135559 -1.5462972 2.6519904 2.7646818 -2.316403 1.7446036 0.791978 0.35745022 1.0755403 0.13177446 0.6959562 2.6770601 -3.4928856 -0.9140363 -1.1147066 -0.5916543 -1.8664037 -0.62491083 -0.63119864 1.2408957 -1.5914605 -0.77508056 -1.5374533 2.7500067 1.6440318 -1.8024614 0.40192863 2.2358377 0.6736025 1.9314806 -0.25699013 1.3597528 -1.3737422 2.2102644 -1.0914083 0.7270676 -0.05564934 -0.9829292 -0.9374572 0.79969877 2.4684174 2.1011586 -1.251961 -1.2606469 -1.2617756 -1.7153652 -0.19601911 1.8768649 0.08467113 2.3952992 1.4027176 -1.1311027 -2.9378707 0.44581187 -0.4723 -1.5909781 1.670989 1.5287955 1.1443027 2.1995304 1.3551897 0.31421858 -2.027354 0.25150526 -0.35527766 -1.9508919 2.9996352 2.5093205 0.49524418 0.56770164 2.9806123 0.018554315 -3.2001028 2.4972491 2.990681 -0.8510143 -0.755344 -0.5617549 5.8734436 -0.38235494 -2.68448 0.037951373 2.2924898 3.0293438 4.239868 -4.0776763 -1.4475348 2.4709675 -2.4847078 1.6763471 -1.052674 0.46645737 -3.22527 1.4087392 0.48830715 -0.07070167 3.5755277 2.0001504 2.7376814 -0.09204162 -2.0020554 -0.36653635 -1.0044631 -2.0660808 0.2524699 -2.3396251 3.0553904 1.3802736 -0.83977526 -0.020715795 -0.49044007 1.0475616 0.90975666 -0.3107409 -1.2403269 -0.84119797 5.917161 3.2660415 -2.5657737 -3.5437593 2.6320648 -2.0667799 -0.26462477 1.3961102 3.7015786 0.71682346 -1.3428491 -0.054208398 1.8452126 1.2571703 4.188543 3.0248086 -0.16595963 -2.1639194 -2.4492366 1.201246 2.438134 1.6006585 1.2246217 -0.16716847 -2.5835857 -0.2856889 2.9937515 2.494386 -0.899684 -2.2393746 0.99832004 0.6243194 0.63974184 1.6878022 0.9358396 0.24404085 -0.31459072 0.24183674 3.0629306 1.0953041 -2.9782288 -0.48823124 2.8993804 -0.69822824 0.085246295 2.8084457 -1.7297863 1.8426247 -5.563519 -0.84440994 -3.5680602 2.3443754 -2.0394487 2.6967757 -0.2914858 0.5665848 -3.2748454 -0.9825383 1.650989 0.17043993 1.8099648 -0.15188885 -1.8994105 -0.15783957 1.8531026 -0.3679415 -0.5235757 -1.0861642 0.7959192 -1.4662176 -1.6164168 -1.7008716 -2.8106937 0.9755508 2.7849665 2.7280972 0.271466 2.997909 -1.521652 0.6188292 1.2107584 -4.188437 0.9629912 1.0555925 -1.5145975 -2.8067243 0.7467801 -1.7354769 0.70101756 0.43702224 3.8817823 0.9820418 2.582687 -2.4002168 -1.6263814 0.5832169 2.5516188 0.93232447 2.2277231 0.49455842 -0.9596934 -0.91552997 -2.3515172 -1.0947424 -1.2646465 0.3377069 -2.2558808 -0.9779944 2.961709 -1.6501344 0.25921234 -0.06354956 1.5838408 -0.7481538 5.0643215 -2.6762547 2.0618925 -2.1466026 -2.6749973 -3.7225494 -1.6886958 0.07104772 4.1996 2.4717515	3-mercapto-2-mercaptomethylpropanoic acid is a sulfur-containing carboxylic acid consisting of isobutyric acid having mercapto substituents on both beta-carbons. It is a dithiol and a sulfur-containing carboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-mercapto-2-mercaptomethylpropanoate(1-).
65063	1.4717205 7.890273 -1.5818651 1.2434669 1.1593492 -10.008439 -0.54686785 5.734438 5.858886 2.0757017 3.3343856 -5.2136354 -1.5489273 9.2048855 0.5015982 -0.9393549 3.3670068 0.8146224 -13.966692 7.4377356 -5.171288 -6.530537 -7.42217 -2.9728966 -5.347819 -0.51848435 -0.9750802 5.6898775 -1.4197655 -5.0932374 -0.8644481 -0.028002879 3.2836213 4.10737 7.9225626 1.9909686 1.8713408 4.1661496 -1.574972 -2.7286534 -3.4044156 4.0019436 0.5307338 -2.0590334 -5.424893 0.24821341 2.8456922 0.88022107 0.18079625 2.6040704 6.6421623 -2.372925 2.9563231 3.5734725 4.1079416 -2.9602537 -2.5061283 -2.4991574 -4.735118 -2.007765 1.217266 -1.2182542 2.6750975 5.9258256 -3.1199207 0.46854758 0.093869336 3.1136723 3.0116906 -1.5238364 1.0918146 3.2274556 -5.482449 3.1011713 0.11296124 -1.0680431 -7.305735 6.596355 2.3122447 3.1942527 -1.8276006 -5.9209256 1.5044489 2.1152716 -2.3777 -1.6924541 6.8428006 1.9870666 5.633742 -4.751332 -1.4515272 -1.6340785 2.3004165 1.1055671 -3.2179 0.64070904 4.6993704 -1.7686993 0.3445252 -1.9351417 1.009295 1.4572363 -8.478769 -1.9278163 4.448528 -0.34349126 2.0636692 -2.247384 0.73386437 6.786143 -4.799374 -2.9691918 -0.31759214 -0.8939502 7.841586 -2.8673396 0.08407271 -0.88810164 5.753915 4.015021 5.589268 -0.7310119 -11.770767 -2.236387 5.5071545 -7.488755 9.744892 5.3528113 -0.8029877 6.686985 3.3368974 2.0738125 -9.059264 7.5699472 13.226987 1.2876078 6.506665 0.60279477 6.765612 8.90668 1.2952592 -1.1089615 1.7072469 4.190603 11.888655 -2.671419 -3.0512745 10.338867 -6.5484886 1.5304346 7.3364043 1.3062992 -12.022159 -1.255365 -1.3755305 3.2237697 9.597204 5.821466 6.8879538 -4.7629094 -5.6711826 -0.71090585 -11.208919 -1.8554641 1.0004681 -5.579222 14.490318 3.517406 -6.521457 -2.8125181 3.1680727 2.3092036 6.5709143 -3.4246356 0.16453731 -1.9472573 8.212528 3.0335765 2.810478 4.418286 -1.3853574 0.06403172 -3.8646774 -0.47180682 5.006864 -2.7834268 0.13997304 -3.0013087 0.48179328 -3.3607414 6.694506 2.5676348 2.185377 -1.3625239 -2.2364006 5.586129 2.3010378 -2.208752 -3.5283678 0.20561484 -1.9789207 -4.495583 4.579769 4.976828 4.8549643 3.2201421 1.1389344 -3.767195 3.4036787 4.850078 3.766007 1.4230924 -2.3721163 2.39696 0.18839784 3.6654663 0.030896494 2.8011413 1.745172 -3.3115568 -2.8408518 -7.411337 -2.8428037 1.7615533 -4.3250313 -5.668228 -3.8574426 -1.4469814 0.9609979 -3.7009456 1.2334498 3.5511289 0.8986077 2.975791 -4.0984726 -1.2487509 5.702459 -0.4380899 -2.5581026 -3.389727 0.8475755 -4.411935 -4.063629 -0.29789096 3.7767098 -1.2508016 1.5204402 -2.5257888 -0.9268783 -1.0995915 5.1935587 3.5449975 0.35160482 0.6621775 0.074956894 4.733436 0.08838198 -8.81788 -3.4023912 0.24118175 -2.9928665 -1.8143554 -2.9895217 1.5826715 -1.3194379 -3.1969035 2.1435866 -0.63322586 1.1312413 -0.6138389 2.0296545 1.834902 2.373577 -2.2554166 8.411421 4.717085 1.7291358 -5.3612123 -0.45370972 0.81724894 0.6724853 -5.6009073 -3.3431277 1.2446297 2.9026432 -7.1418433 -1.8256149 -3.4459097 4.6701665 0.050088227 -0.10866852 -4.3257666 9.480913 -3.0083802 0.4378332 -4.908421 -2.3929906 -0.16603051 2.0576105 3.9190514	DUMP is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having uracil as the nucleobase. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a deoxyuridine phosphate. It is a conjugate acid of a dUMP(2-).
5283204	3.0437431 6.0033383 1.3352458 -3.806979 -1.1027569 -5.784972 -3.9615176 2.4936466 -5.9963155 6.8324947 8.689616 -6.1272407 2.6961837 1.2716689 1.7939365 -4.2811675 4.2436023 4.4440885 -11.570774 2.4944556 -1.3205343 -3.3453054 -1.6693734 -8.87101 -4.662967 5.838426 1.4803718 10.691778 -3.549014 -6.1309977 0.035991848 -4.7208457 -1.7455165 5.56619 12.030023 5.5517178 -1.6386817 9.706688 -0.5842508 4.2790117 -0.39489812 -6.136445 -0.86504495 -1.4324113 -7.963755 2.1176248 -0.40537053 2.3557374 -1.8808806 5.940115 6.884673 3.2522564 7.136178 5.668688 4.063956 -5.2341485 -1.4715759 0.36444092 0.2629923 -3.6108308 0.50355905 -8.936043 -0.9287578 11.4010105 1.8701531 0.3124194 2.0200546 0.16479406 4.613861 -8.39511 2.7028174 -1.3513092 -4.5983186 2.3376265 -0.19540673 1.7377504 -4.1102204 8.274654 2.3624961 1.4981544 -4.36899 -0.4934529 2.1569436 8.607713 1.7629647 -0.6441201 0.37830746 0.55240166 8.53983 -7.993098 2.0101194 4.3780904 7.127458 -1.9057906 -2.0182385 -1.6044165 0.4887601 0.7271711 2.7647007 1.905271 3.5761726 1.0971706 -6.162912 -0.626286 -5.187011 5.874865 0.12262435 0.019458435 3.717911 6.835259 -4.3927274 2.5215964 -8.871398 -4.404372 0.3209975 0.432045 -5.397644 5.948086 6.864281 9.203316 11.937979 1.8299198 0.4911935 -0.20775776 7.776332 -17.86851 9.166004 11.159007 -5.0972238 9.300485 9.171109 -6.0545497 -4.9233184 4.2124014 9.300694 -2.582187 4.457593 1.2731924 11.871714 5.114888 -3.3759913 0.02984178 2.5319998 5.3414555 9.983261 -12.942285 -4.297691 10.282566 -8.774809 -0.40235353 0.59307635 -1.1791259 -10.437185 1.8325049 -2.4980488 2.5811715 3.174262 8.267144 14.367639 -3.7393227 -12.545323 4.22614 -2.8318746 -5.3925414 7.670802 -0.1890144 6.223261 10.090571 -4.994208 4.928201 1.9421346 6.945278 0.7334999 2.3900437 -1.5401872 1.549838 11.711564 4.1989617 -6.3316865 -4.3901796 -0.42977452 2.5516226 -5.2716618 0.54994446 6.9740133 2.4621537 -2.6027067 -2.400578 4.014285 5.5908456 2.1594648 9.419609 -0.06950202 -0.4006165 1.631032 5.4937587 4.7699833 4.120062 5.3792453 2.6615407 -1.7103856 0.8228938 2.7265759 2.7811613 3.5840232 -5.142564 0.6404303 -3.950819 0.9528646 -0.978902 -2.5869358 1.574839 4.7056007 -9.775408 3.0166845 -2.1739383 -0.36827132 -5.475405 6.2154665 -4.5874634 -3.7094123 7.464288 -5.6538057 5.212706 -14.384791 2.737914 -8.192401 -0.7580549 -4.152929 5.017621 4.1142607 0.8370017 -1.3191202 -3.8438122 1.3853416 0.4962138 10.956166 -2.386538 -8.307378 -5.455206 -2.4839554 -2.1754363 0.5461681 -1.8432053 1.163892 3.2520397 -0.5080662 -1.5470784 -4.5384717 8.74185 8.5993805 1.1038836 -2.4920561 2.4177678 4.6018662 -2.5532875 8.642373 -5.1141434 -8.880465 -4.951724 2.3025105 -5.621511 -2.7753537 -3.1969907 2.2264893 0.9881953 5.9690256 -4.082516 8.078825 -2.6345034 -5.176573 -1.6869785 1.4634645 1.7767845 0.7257682 12.197393 -1.35709 -0.64131147 6.41199 -4.1444664 -6.1401367 4.310863 -1.7648933 0.2990228 6.712213 4.345451 -0.3744964 -4.3012123 8.384715 6.729023 5.0586796 0.049137518 6.8150115 -0.7675495 4.16913 -3.8468566 3.331389 0.5435484 2.0672827 3.227935	11,12-EET is an EET obtained by formal epoxidation of the 11,12-double bond of arachidonic acid. It has a role as a mouse metabolite and a xenobiotic metabolite. It is a conjugate acid of an 11,12-EET(1-).
91848470	-4.2592907 7.5861635 3.136589 -0.43454045 0.5430101 -22.969418 3.0547671 -1.9943559 14.192165 4.707086 -1.300765 -5.17577 -11.901377 9.06003 6.069844 -0.9713298 7.0828905 -10.466617 -28.857279 12.450645 -7.236603 -20.0164 -12.263257 -4.8438954 -10.93107 3.4069319 2.1140153 7.069776 2.8460808 -8.240863 2.9658518 -1.7356728 3.196321 10.479277 20.59904 0.38800156 -5.544788 11.533502 2.0077305 0.33717328 -12.876972 5.1675444 -2.2488081 0.64697504 -3.5761185 -1.2684683 -1.0259788 6.5602765 -0.32106838 24.791767 8.281495 -3.4733274 11.885 -0.037657827 19.221346 1.5099843 -5.0402102 12.117018 -3.8787785 -0.9645452 5.468829 -8.153842 1.5125384 6.627333 -7.6716237 0.5766114 5.4689183 5.8831115 -0.8824955 -9.683274 0.96823406 4.8367767 -14.219457 5.5244064 0.4910638 -7.6917396 -20.648214 12.845608 -0.38225472 3.8156302 -13.369202 -8.241223 -5.9864826 4.1457505 6.364344 -3.4781005 9.853724 1.3554004 8.757354 -4.2217884 -2.999276 -0.37473243 -0.24860159 4.497579 -2.744742 -4.0091786 10.296539 3.4412835 1.8332286 -5.1797237 11.435039 -2.5667992 -15.367801 -0.36657363 12.368252 5.0155206 -1.9366322 0.5957832 1.0404879 5.9707284 -9.666122 6.9189596 3.9224274 -2.0784123 16.658562 -11.544727 -3.4192808 6.7963886 12.1074915 8.136637 10.092862 3.4898372 -11.612006 -5.0618315 7.2261295 -23.067383 19.964798 9.066041 -15.938649 9.886402 -0.4757542 5.059484 -15.535271 19.171986 24.967867 4.916778 5.5818224 -4.177207 17.846342 16.650713 -8.336613 -0.51991284 2.9655435 4.042124 24.031992 -7.479399 -9.304081 18.30049 -15.171146 1.5846716 9.764819 4.5499096 -11.3407755 5.6000953 -0.4572588 5.3298078 20.970623 9.818878 22.173218 -6.8546553 -21.168022 2.6453993 -9.320644 -0.5136187 6.219259 -2.6527956 31.685804 10.185925 -12.964878 -0.66803217 10.514415 14.382783 8.150674 -0.803958 -3.5287752 0.76730776 13.7923 14.531482 -3.7853143 -1.785186 -12.833047 1.9269022 -12.269277 0.010553226 0.72560394 -5.0605555 2.0979524 -8.462131 3.2942004 -1.3670425 8.056041 6.4159765 3.861063 7.1291246 2.6643698 6.9715214 2.0206273 1.340799 2.8961802 2.2201595 0.5549896 -1.6389308 6.316571 15.754394 5.2839766 -0.4712121 -2.6226711 0.93683493 -0.29751405 8.200689 2.8683043 -3.2535703 -8.654804 -4.249219 -6.291744 10.211213 -1.4676421 0.81660724 4.3970838 -6.7392993 -2.0714982 -1.2347796 -0.75043565 10.417642 -4.6172853 -11.124092 -11.4104395 3.0575514 5.4687653 4.6347566 0.43904394 2.687931 3.035746 1.7739263 -3.5273278 1.373695 11.882565 -0.90367705 -15.649339 -7.8367043 -4.5232043 -1.6499794 -2.399125 -2.218088 10.139598 2.8416908 2.7074254 -8.373212 -2.6043777 -4.6183386 4.4292006 4.1603484 -7.405858 8.842622 7.2883935 10.662447 0.62946814 -16.290863 -6.9482527 5.751677 -9.3608675 -5.030813 1.3940469 -1.3145176 1.9238045 -3.175674 8.155227 5.6299715 11.448124 -1.5205159 0.8682422 -0.9268 1.640013 0.95184207 16.29763 15.082413 -2.2979178 -7.1989856 8.235884 7.8139763 -0.79631215 -3.6905956 3.4318 1.5168893 10.227512 -9.872015 -7.1796064 -5.6877837 14.049999 4.3269067 4.7637644 -8.083631 20.282698 -2.9443853 3.4682767 -17.455208 -3.0703282 -5.035928 8.389177 4.3124285	Alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been glycosylated by an alpha-L-fucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.
3973230	0.22231826 0.48418513 -0.8446268 -0.16743979 -0.3245766 -0.89158225 -1.7533622 0.33797157 0.10037592 1.1477966 1.8738904 -1.4492481 -1.5729496 1.6770507 -0.39050764 -0.005814813 1.3464663 0.37291375 -2.1793118 1.7703106 -2.032876 -2.0212688 -3.2088764 -0.56281376 -1.2324358 0.14928648 -0.4490171 2.9356415 0.6759047 -0.57814056 1.7988498 -1.4820254 0.50853866 1.9630154 2.9285207 0.35592297 -0.52588636 1.2088661 -0.69443136 -0.9141318 -2.0461686 -0.41660285 1.3101635 0.51395047 -0.05152309 -1.2181021 1.7007091 -0.82827854 -0.58030164 1.6392454 2.589444 -0.9484999 2.1187067 0.6859056 -0.13780053 0.55780476 -0.69409394 0.6378452 -1.3215659 0.018677372 1.1547761 -1.1822236 -0.6416557 2.0481942 -0.52444947 0.051005054 1.4455628 1.258649 0.9378295 -0.46470064 -0.9695052 -0.24332793 -0.24212614 -0.6172068 0.46378756 -1.1663002 -1.6377013 3.9649425 1.4143558 1.252714 -1.4868864 -1.6161289 0.9752201 2.0200512 0.6468451 -2.1384494 1.7034605 -1.2452413 3.3822536 -1.1087296 0.07086095 -0.15824568 -1.0683665 -0.46029985 -3.283598 0.5255735 -0.61774945 0.19111305 -0.16317898 -1.0215685 0.5884341 -1.6718236 -2.8275545 -1.1036005 3.3037338 0.6075786 -0.5117383 -1.0102451 -0.34668323 1.2381917 -1.470077 -0.4500466 0.35468546 0.4126699 3.4822469 -1.6584377 -0.5691631 -0.11994459 2.3948667 1.1364874 1.0063215 0.12656118 -1.9759175 -0.46243256 1.7788644 -2.9901707 3.0839992 1.2466239 -0.8482265 0.88038814 0.6109663 1.055039 -2.381515 1.329817 2.9793565 0.87910354 3.054953 0.1434711 1.3801212 1.7457708 0.3800098 -0.72543544 0.4538406 2.0070617 0.6483002 0.5887844 -0.21855569 2.3476636 -1.8747275 -1.282968 0.51206577 0.6559783 -2.1472976 -0.22340405 0.4545223 -0.4170141 2.7091765 -0.11576964 1.1055821 -1.015186 -2.0617788 0.019138828 -1.9812323 -0.60007846 0.2093575 -1.877651 2.9241579 1.2908006 -1.8710563 -1.1751713 -0.3399083 0.85887504 1.6468741 -0.97890806 -1.1244597 -0.9480766 0.5086685 1.6476135 -0.02864888 0.65638345 -0.72246027 1.2696259 -1.7147956 -0.34034848 0.6317315 -0.43910006 0.36715224 -0.19335604 1.5777853 0.57632583 1.6750827 0.9418713 0.524855 0.58180106 -1.3340412 0.7202779 1.2176387 0.052253664 0.75852823 1.4002109 -0.6493123 -0.27028444 0.71102923 2.5592566 0.96385026 1.1113249 0.74214226 -0.35519493 -0.10719596 1.514114 0.9164372 -0.516577 0.21493359 -0.89395034 0.43636918 0.75874305 0.30985883 -1.4028496 -1.8240708 -0.285358 1.2842953 -1.5880072 -1.0713545 -0.22337511 -0.14634618 -1.8077549 -0.5012175 -0.7173027 -1.3021445 -0.02461595 -1.0570238 -0.47418502 1.5150589 1.2156287 0.5588434 0.40785328 -0.085092 0.75582606 -0.11538579 -0.16409907 -0.53695947 -2.716988 -2.3569403 0.44426858 -0.18684238 -1.2082897 0.32499266 0.8814835 -2.798356 -1.0332336 2.1874294 0.6517088 0.9692997 1.8498898 -0.4329039 1.3040816 1.3300116 -2.8676245 -0.045522865 -0.34761423 -1.0799317 -0.65939415 -0.7979484 0.16032852 -1.461629 -0.9380146 -0.5882987 0.49614275 1.7575411 2.063365 -0.5163944 -0.8771305 -0.02072823 -0.043291084 2.8869011 -1.5614052 0.14125712 -0.40183318 -1.730792 -0.856159 -2.7639217 -1.1337048 -0.9343826 2.0486014 1.538 -2.543504 -2.1738195 -0.68504435 2.0181828 0.47575414 0.29571548 -1.2647629 2.921091 -0.9135761 0.0519737 -4.100304 -0.10612163 -1.5046154 -0.7748162 2.1664658	Homoserinium lactone is the conjugate acid of homoserine lactone; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a homoserine lactone.
12748	1.0438752 2.5450616 -1.9724348 -1.6821114 0.46005088 -0.5243899 -2.283789 1.1397773 -1.1814014 0.9925824 1.0455883 -1.67365 0.9114787 3.6967192 0.89369607 -1.1859349 0.29576066 0.008656219 -2.4937296 1.4834615 -1.1757915 -0.75901026 -0.61825097 -0.82024485 -1.368197 0.40972215 -0.7584898 1.0720184 -0.5672056 -1.6429222 0.55351824 1.5397801 0.90405756 1.8624328 1.0997233 1.4248453 0.42781892 0.25419945 -0.23922491 -0.6689339 -0.17220259 0.6203856 0.008422457 -0.28419894 -1.1987364 -0.3397686 2.9059625 -2.1486542 0.37044913 -0.3552952 1.2104902 -0.086112455 1.5735215 1.2543968 0.10560178 -0.06924964 0.8287532 -1.8501592 -1.2997826 -1.1313156 -0.09396659 -1.4669046 1.0228946 1.2952516 -1.7909976 0.24704432 -0.88319546 0.76777804 -1.1496805 0.24884991 0.32601997 1.6834111 -2.2374544 -1.7997601 -1.5687413 -0.040269613 -2.35038 0.5763191 2.2407773 2.0504014 0.5344278 -0.59376365 1.3699219 1.313035 -0.59639776 1.2832756 1.0475835 0.0038559064 2.4250476 -1.4757615 -3.180779 -1.9819794 -0.031781476 0.6455395 -0.34650403 1.1145278 0.39892292 0.47406143 -0.74356556 0.6262111 -0.1567503 -3.0162904 -0.92840964 -0.81758857 1.1634055 -0.5553634 0.032077637 -0.9040436 0.28404507 1.0565512 -1.0999246 -0.7708685 -2.5405488 -1.5107652 0.7593123 -0.8201774 1.7305717 0.91015196 -0.076539755 1.8817568 2.151777 -1.8039573 -1.3972014 0.43925804 2.5380561 -2.289922 3.5039551 0.23514242 0.5195724 1.4614545 1.8101761 0.069085225 -2.5018656 0.87337613 2.5012453 -0.44622338 -0.04369898 -1.2018117 1.0012107 2.0407226 -1.022051 -0.20558725 -0.6155716 1.1465625 2.3855367 -2.655161 -0.6949516 1.6386899 -3.5482426 0.5737296 1.8318964 -1.1077926 -2.8955696 0.76031744 -0.5111774 -1.7387309 0.6357797 1.2433496 0.7908899 -3.426361 0.4103156 -0.11796099 -3.1214986 -0.6605667 0.97056675 -1.4210858 2.454697 1.4458226 1.4039637 -0.45021504 -0.6825122 -1.1942472 2.4785874 -0.20494255 0.97633815 -1.3505117 1.1104879 0.2916303 -0.49666035 -0.12854436 2.1097195 0.11908247 0.17217554 -1.2710153 1.9165556 -0.23088375 -1.61682 1.1790804 -0.80760926 -0.65112096 4.4264135 -0.3805177 -0.082398705 -1.5068889 -0.8621214 -1.794849 -1.0419575 -1.0108883 -0.28469038 -0.9520492 1.3838258 -2.4103985 0.96009815 0.9473086 -0.50659084 1.0429782 -0.13806789 -1.0671387 2.5375633 0.9840774 0.9293931 2.4569538 1.6898165 2.8098888 1.3092608 2.0549734 -0.054959804 2.051618 -0.8366784 -1.0833335 0.70222396 -3.5801084 -1.6931547 -1.6637316 -2.273994 -0.057453733 2.4822896 -1.7721294 0.14144126 -1.6985061 0.084639624 2.5600235 0.6032203 -1.9283507 0.32367688 0.5672138 -0.91038406 0.30391753 1.7544712 0.07664397 0.8766265 -2.167042 -0.90258336 -0.26880664 -0.0135556385 0.09492892 1.4444067 0.0564438 -0.6854974 0.24237701 0.36796665 1.5927535 1.5297878 -0.61316967 -1.1439222 0.65560544 1.3213506 -0.507687 0.12059591 -2.6763897 -0.60363865 -0.5428233 -2.1784542 1.7688494 -0.9451847 0.07877641 -0.50045824 0.8106819 -0.3998799 1.825572 -0.42586142 0.974766 1.4915475 0.85103035 2.1437547 -2.8264108 1.4700881 1.3987718 -0.24767046 -0.05006856 -0.70175016 -0.798204 -0.58469105 1.8313134 0.6920499 -0.91918063 1.2174529 0.10033054 -0.36923963 -1.32766 0.9834258 0.28792536 0.75732726 -1.2288134 -0.0075279847 -2.3890376 -0.39070565 2.31311 -0.6908174 -0.10067454	4-methylthiazole is a 1,3-thiazole substituted by a methyl group at position 4. It has a role as a Maillard reaction product.
10911805	-0.25416085 3.5914063 -2.8794758 -2.6300352 -0.16423646 -2.8914306 -5.963189 -0.8240996 1.5057074 -4.352335 5.4478416 -3.2629547 -2.3725967 3.4131765 0.42487836 1.8007374 3.9160013 -0.23151267 -9.169631 2.1579657 -4.171177 -4.8107347 2.1027613 -2.2473242 -0.45332652 -0.06670682 -1.7047377 5.151751 2.086089 -1.3255206 -2.0711086 -3.1220677 7.5841017 4.899369 1.3059584 5.713475 0.34907907 -0.2166542 1.7003328 -0.744491 -3.0026016 -5.4319153 -0.62861705 -7.29307 0.9549167 0.34240368 4.1873674 -6.1241493 0.07265575 0.63469493 2.317902 0.47060847 5.617125 4.936092 2.1944714 4.6729393 -5.7185116 -2.3296106 -5.178676 -0.9211635 0.60945404 1.3622932 -0.51203233 1.1883066 -0.34462816 1.4132066 3.414915 5.385398 -2.8692842 3.9956648 3.1499739 2.6687202 -0.40688223 -3.5986242 -1.9029735 -1.7210668 1.6460559 3.4636128 9.425879 5.8809304 0.8296603 -4.1809635 -1.5682365 -1.043492 -0.1853114 -1.7088245 -2.0034676 2.3686213 5.9817877 -0.64781904 0.39747712 -1.8005376 0.3397737 0.32406682 -2.0758238 4.626186 -1.8337497 2.7778168 -3.839008 1.7699368 5.557878 -3.5588346 -6.4333644 -2.133134 0.9216779 -0.26333553 0.15339415 1.5109522 0.9988631 0.10551293 -1.3342514 -2.3974166 -0.30613273 -2.6233652 2.4673445 -1.8895249 0.40838993 0.72370183 0.83082837 2.4381876 3.4254313 -5.7888927 -3.7794755 -1.8338697 2.8627217 -1.2460799 2.9163313 0.081251994 -1.4254495 -0.4316389 1.6559473 -2.5105312 -7.5355377 5.006836 7.4237823 4.301397 1.3744049 -3.1427822 3.8427203 3.2319274 1.3639615 -2.3863823 -2.3211014 0.44602776 3.1697674 -6.671872 -3.5666404 4.502924 -3.2703996 -3.674924 3.120326 -0.6650677 -7.205746 -0.33340776 0.98321533 -0.41823265 6.9031935 -1.589843 -5.465678 -1.5893606 -0.087258056 0.09739279 -3.5157044 -1.4408605 3.1844435 -5.5189033 8.5863085 3.197534 -3.4996572 -1.3454205 -2.5674162 1.020831 5.883973 -5.43697 1.8834198 -3.264895 1.9865276 -4.1130724 -0.62271357 0.60020703 1.5649906 0.7503667 -3.6594381 -3.9446976 1.3340944 -0.25014105 -5.940916 4.33062 0.327567 -0.8714157 4.288179 2.652553 -0.039880678 0.75211495 -5.6360226 -1.9453019 1.9894226 -6.8056307 -1.8842267 -1.9063146 2.619476 -6.812974 2.834746 0.95320714 0.55039704 0.20811856 -1.0535231 -1.4402245 2.9425328 -1.085146 -6.27767 6.553756 2.9267828 0.6837731 3.8628283 -2.2745793 -0.6450441 -0.34866738 -1.4695657 1.6362251 3.5691686 -5.5666394 -2.5549002 0.9789797 -0.35993093 -1.1000941 4.864134 -11.191851 4.1097927 -4.4592223 4.2143393 3.308982 3.4908743 1.4821329 -0.42221558 -0.5398443 0.7700665 -0.626881 -0.57198095 4.996619 -0.43963572 -7.1663904 -2.0221252 3.3633497 -0.8833418 -0.9811325 5.219139 2.9631212 -2.9307275 -0.9838426 -0.9117206 1.722896 2.8881223 -2.5786643 -3.565164 -3.7368884 4.215696 -0.5325402 4.2614636 -4.064861 0.92503345 -1.2270118 0.61074877 3.2350159 -3.8217344 -0.92632866 -0.9831193 1.7597065 0.8924055 1.1912869 4.82306 -3.3804893 2.9355416 8.31777 6.186059 -3.0982778 3.0852633 4.8836427 -2.706551 -0.79243845 -7.475525 -3.9801395 -3.7666123 2.783675 0.2675777 0.59744 1.8950934 -1.0141591 0.24563977 -2.4540613 1.239072 4.53151 0.37152743 -4.745319 5.500431 0.47391078 2.930987 5.9119883 -0.12149462 0.41545373	2,3,5,6-tetrachlorobenzene-1,4-bis(olate) is dianion of tetrachlorohydroquinone arising from deprotonation of both phenol groups; major species at pH 7.3. It is a conjugate base of a tetrachlorohydroquinone.
5281813	-3.0421166 1.5830321 -1.4068632 -2.4622257 -0.2998113 -7.4160824 -5.9050345 3.3704495 1.5168016 0.96443045 8.980334 -9.928776 -0.6906307 14.75469 9.047715 -1.4700831 7.8792605 -0.3558903 -14.082105 5.321336 -4.3346357 -6.950935 0.934219 -5.0952935 2.1810215 -0.58147323 -1.3249202 8.934084 -3.4092329 -2.5972786 -0.5928868 -1.4609004 5.6329885 4.5307245 1.4969856 3.904673 0.0841768 2.9311936 2.4179518 -2.6775177 -0.61717904 0.87564695 -2.6900249 -8.945318 4.8241925 -2.0008395 9.114124 -4.527003 3.7392528 9.042217 6.0143595 -1.3401717 3.4457805 5.227403 -1.5883998 3.0704463 -8.021433 -5.0525746 -3.4620805 -2.1336212 -3.2831821 -3.4892278 -2.6586082 1.8018308 -0.55744445 -2.2741401 1.9864552 3.5686746 0.07944909 4.7340646 4.262885 -3.7074583 -0.7891482 1.0444901 -3.669855 -5.505348 -8.100106 13.234 8.880292 8.656397 0.82347506 -5.271997 0.21693659 0.19522509 1.5692823 -0.5479565 -2.0082755 -2.7308352 11.036869 -4.261782 -1.3539428 -6.4998064 -0.6961553 -0.6204489 3.0881789 1.061408 1.9599876 1.0791539 -3.9529552 0.64034057 -0.75074947 -8.955018 -8.202203 -1.3092684 5.235173 2.521988 0.77056634 -5.3442717 3.4893563 -2.8133767 -6.191309 -0.1050901 -2.421865 0.7189692 8.767969 -4.6110253 -0.28219473 -2.9492052 3.9351509 8.794116 6.338276 0.9323414 -6.057445 -3.6023962 8.153147 -7.720316 5.7987156 5.3974175 -7.1763883 2.783043 2.2233257 1.9104978 -8.162051 1.2946792 12.357901 6.6628075 -2.8508797 -4.70997 3.69994 10.304332 -4.3670745 -3.9088514 -2.4238603 6.7742267 11.026233 -5.834569 -0.6210775 0.6077831 -6.9620047 -1.017173 8.486636 -2.1270895 -15.409407 3.486682 -4.5919943 3.2866185 6.7780285 1.894584 -0.45065945 -8.628448 -3.27453 1.3002166 -0.7950946 -5.093398 11.8754635 -3.8252378 11.240574 5.4888983 -3.0347896 -4.8376007 0.27092338 4.266121 6.4329467 -3.1736667 1.2764602 -0.2600388 4.3483734 0.8078138 -3.3307858 4.2198973 4.185138 -2.7639542 -9.834542 -3.9571567 3.3374803 -2.756385 -6.3159595 4.5982065 0.6629205 1.9460167 5.2138147 -1.4914097 0.333339 1.5283706 -7.4726005 -1.254569 3.619245 -3.1324449 -2.9287431 -2.816554 1.8346795 -7.428058 1.874392 3.7357297 -2.702638 -0.8802462 -1.9476532 -2.4524484 4.5492325 1.9054054 -3.8780684 5.954345 -0.47443247 -0.96753067 3.6582248 1.359068 -0.6198749 6.429106 -2.7507145 -3.7403982 1.9669969 -8.825697 -5.189223 -3.2488236 -5.3652654 -2.5404983 8.985769 -3.642019 3.0731988 -6.848641 5.738622 10.07848 3.4847703 -2.016639 -5.0763173 -1.1066431 -1.6328031 1.9831463 -0.9823909 -3.5275376 2.0911136 -7.33588 -6.531168 -0.57653856 3.0456226 -1.0323478 4.168112 -0.22485939 -3.063557 1.1197009 1.4781833 5.628207 5.2959847 0.55759144 -4.2782526 -1.0642657 2.5788758 -6.3054576 2.2551246 -8.390595 0.86328876 -6.1770015 -5.0911736 6.393707 -8.253017 0.8635299 -1.8791215 0.21903166 1.3850032 6.371509 5.552678 -5.059366 -0.59835255 12.208557 10.777154 -1.6212714 5.4800196 6.1893163 3.000005 -1.7795309 -10.650018 -6.8295717 -6.2251444 7.149689 6.7283983 -5.895468 2.77009 0.23879792 8.994631 2.4459133 0.5211662 0.82900935 7.9923067 -2.3375063 2.795932 -3.737713 1.9665296 -2.7490137 2.915777 3.813692	Wedelolactone is a member of the class of coumestans that is coumestan with hydroxy substituents as positions 1, 8 and 9 and a methoxy substituent at position 3. It has a role as an antineoplastic agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer, a hepatoprotective agent and a metabolite. It is a member of coumestans, a delta-lactone, an aromatic ether and a polyphenol. It derives from a coumestan.
9548903	-1.2846848 3.198797 -1.8027207 -1.5706813 0.42321953 -3.142247 -3.504122 1.6970268 -3.137094 1.7394271 7.3055525 -5.9648323 1.7792236 6.04063 5.882158 -1.0470079 1.7240314 0.89950395 -7.783558 4.1528926 -5.571103 -2.2429013 -0.09378806 -4.1615877 1.590644 1.2730808 -2.6092439 5.2711997 -1.0820034 -3.7948165 -1.0911824 -3.3428226 3.8370214 4.1920204 1.2705659 0.9624873 1.594767 2.0922947 3.206036 -1.7955127 -3.056445 -1.2929152 0.5594524 -4.77454 0.23458946 -0.11680792 8.793883 -4.5762897 -0.8442262 4.272608 6.281351 -1.1822335 3.321876 2.2001762 -0.95069253 1.2969356 -6.177013 -4.373022 -4.0613675 0.043608323 -1.6387919 -0.7029767 -0.990537 1.3574805 -0.962644 1.0522203 -0.4832371 1.0120144 -2.0473335 3.3752348 1.2051051 1.0565072 -0.10494426 0.077865064 -2.0868945 -1.9657223 -4.1461244 6.132187 6.036371 6.070772 1.9180406 -3.4670844 0.14197196 1.0744298 -0.59455067 -3.0742674 1.1657964 -1.9474396 6.947597 -0.8897104 0.046947654 -7.031472 -0.69838965 -0.7551761 0.54617393 2.251983 2.0016766 -1.0068429 -5.0386944 -0.5498586 1.0465553 -4.6308455 -5.0793014 -0.8951947 4.0438514 -0.40651315 1.1811138 -2.8611846 1.718277 0.40012634 -3.4640143 -1.4935862 -1.1806926 -0.000355348 6.1036477 -1.2557182 2.431715 -3.221462 1.3639381 4.374091 1.9554212 -1.3571755 -5.251833 -1.4317099 4.6391616 -4.804496 3.4209273 5.0454254 -0.8817985 0.68064576 2.586753 -0.452216 -6.187211 -1.4772997 4.9481835 3.932784 -0.16348574 -4.370861 2.1383593 2.3414805 -2.3024755 0.79710925 1.0723968 3.2286613 7.326154 -3.6971965 -1.3882343 2.0629365 -4.1792393 1.6267352 7.3293962 -2.9163818 -10.587892 0.64847594 -4.1664877 2.6969457 4.457118 1.3670456 -2.976408 -4.688175 1.2874295 -0.21272764 -2.0708275 -0.9782216 5.974863 -4.6309395 8.66579 3.6200047 -3.174099 -1.2477493 -1.1082557 -0.2714736 4.4380074 -1.2359821 3.6399357 -1.6681242 3.266645 -1.7393031 -2.7548711 0.8042939 4.840499 -0.8884543 -5.247909 -4.0056396 2.122112 -1.2307422 -7.591438 3.2248473 0.20999877 2.246898 6.126067 2.4252405 -1.1304948 0.14618354 -6.0425386 -1.0220139 3.4563403 -1.8162175 0.33820957 -0.60473484 1.464697 -7.486212 2.9986944 1.7912486 -0.32557422 -0.26545814 -0.58109415 -1.9288067 4.3423347 3.8871293 -2.6741476 6.924387 1.8328652 0.034960642 4.418602 0.8068592 -3.030485 5.3588843 0.8793107 -0.9245094 4.2712445 -8.350976 -2.9115775 -2.4998834 -6.3607993 -0.5540631 4.3525834 -4.514075 1.2109077 -2.141971 3.7505598 9.707067 2.7654853 -0.9864929 -1.3697596 -0.273145 -2.8342757 2.588049 1.8169146 0.07123855 2.3530827 -6.416253 -3.9562066 0.96640384 -2.0538723 -3.1669977 2.1752532 0.5078836 -5.6314273 1.8072176 0.8757256 5.9239435 6.1203804 3.2662742 -1.7251049 0.44878417 1.2514988 -5.3227315 1.5506599 -5.317597 0.41320923 -1.1276225 -4.2734976 2.0254555 -4.7232313 -1.1229149 -1.1694908 -0.2762351 2.871141 5.125764 1.4611977 -1.0961075 0.052540272 8.080204 8.195275 -6.363209 4.6542926 5.782595 0.6916036 -1.9513178 -5.0805626 -7.491723 -5.7724214 6.234273 6.040509 -3.995657 1.292382 0.08098163 3.5787342 1.5689441 1.5041717 0.57102865 4.270178 -4.1451025 2.7884595 -3.0419264 1.7475666 -0.9917254 2.100808 0.5931394	Arsphenamine is an organoarsenic compound, a hydrochloride and a member of diarsenes. It has a role as an antisyphilitic drug. It contains a 3,3'-diarsene-1,2-diylbis(6-hydroxyanilinium).
121225502	-2.4313207 7.1201453 1.868864 -4.7656307 1.3321157 -21.49956 -3.4744203 2.5848994 7.5520344 4.094684 5.202871 -11.182847 -4.1909966 14.428592 9.917978 -0.04015048 9.407871 -3.8958664 -27.548248 12.025697 -7.2666783 -17.424364 -6.5381126 -11.655271 -5.2383366 2.3220072 1.924355 13.005158 -1.5058322 -5.3001094 1.3891666 -3.1948247 6.592143 10.18985 12.6098995 3.3964655 -1.59483 9.690221 0.97214925 -0.91711915 -12.479735 2.654978 -0.07310395 -4.9420776 -1.3899071 -1.8241835 7.4019036 0.7479087 -0.1330511 22.506317 10.430158 -1.6211938 8.742354 3.804124 8.201061 3.0926652 -9.059935 3.3821063 -3.9487987 -1.5914168 -0.7831959 -9.472538 -1.6766324 6.496342 -3.8360891 -3.3486364 3.572126 3.9092724 -1.744913 -2.0260751 4.2222214 3.217835 -6.8619637 5.2917085 -1.3815007 -9.177793 -17.5619 17.138908 6.751164 8.061945 -4.9493794 -10.259246 -3.4189203 1.4152218 4.21713 -3.5766332 5.490982 -0.54734904 14.36685 -6.564961 -1.6513786 -5.8361416 -0.4591907 1.8233835 0.31236073 -1.4687703 7.770076 2.0121343 -6.057884 -2.967184 7.89561 -6.948209 -16.702946 -3.5164962 11.807479 4.5873785 -1.6387709 -3.5800698 3.5348525 1.7551932 -8.5073805 1.4906135 0.02251859 -1.1265261 18.028675 -10.948969 -0.6940466 2.2226837 9.566544 11.497783 10.880536 1.9229715 -13.906365 -5.888579 10.844066 -21.234747 14.30948 12.402284 -12.969314 6.8002243 1.8031906 3.0209858 -16.043524 7.9000525 24.546701 9.212684 2.6978657 -5.542712 15.70871 15.437967 -8.928019 -0.8023266 0.7478185 6.303848 23.667885 -13.057883 -7.4374766 11.256213 -14.598103 4.226739 14.827774 -0.19277462 -18.884354 3.929171 -4.6991816 8.893458 19.46333 8.373389 13.185473 -10.582438 -16.861235 0.975999 -5.9521613 -4.605457 10.789883 -4.746042 29.674957 9.214452 -8.5826845 -4.82188 5.3951154 9.716278 11.955317 -3.709868 0.031796243 0.17223293 12.953436 8.778284 -8.052373 2.0824697 -1.914067 -1.6505392 -17.487421 -2.7125587 6.558059 -3.9935625 -1.5441263 -3.900936 -0.12441111 2.2752392 10.65532 4.4659705 2.8418164 4.2175345 -6.732968 5.8266926 4.9374185 -0.021465153 0.8502592 -1.3609642 0.52772284 -8.228555 7.0557423 11.715651 1.7630969 -2.80267 -2.9559426 -1.202011 4.087545 8.371155 0.8696232 3.2549155 -5.718914 -4.3461123 0.06734094 5.9665456 -3.532682 2.5700023 3.7848966 -8.72171 1.5904441 -7.3040185 -6.764096 6.1932077 -9.935519 -7.776205 -1.480966 0.5658105 3.2227652 -3.4381306 5.269329 8.852518 3.0992057 -0.9115546 -5.229187 1.5811032 7.3458157 1.6398547 -8.254664 -6.5074553 -2.205436 -6.392602 -5.071639 -0.17578462 9.48285 -0.78278655 2.522934 -4.922194 -3.2827644 0.56832844 4.483786 9.178504 -3.151116 5.625509 0.5485499 5.6433516 2.8769407 -17.039968 -4.0783005 -2.4074292 -5.5956717 -9.562463 -2.4830916 2.661458 -5.048494 -2.969699 5.134077 3.3573518 7.2104297 3.7464793 2.664018 -1.333508 0.8510765 10.35914 18.41994 8.177038 2.858123 -0.84460604 5.64877 3.652007 -6.030606 -9.01367 -3.1502023 4.2134724 12.49113 -11.179565 -0.83830786 -4.69856 14.73191 3.162019 3.816555 -3.5532308 18.63131 -2.0283961 4.7026887 -14.70387 2.5666828 -7.2868824 8.097488 6.5618176	3-hydroxyphloretin 2'-O-xylosylglucoside is an aryl beta-D-glucoside that is 3-hydroxyphloretin in which the hydroxyl hydrogen at position 2' is replaced by a 6-O-beta-D-xylosyl-beta-D-glucosyl group. It is an aryl beta-D-glucoside, a member of dihydrochalcones, a disaccharide derivative and a polyphenol. It derives from a phloretin.
439352	-0.6723399 2.0558217 1.3945748 -1.0485097 -0.80990434 -5.626793 -0.3457377 1.219912 -1.4619251 1.6357409 1.8049744 -3.5420623 -0.23507911 0.22190873 -0.38661823 -0.39148736 -0.7380509 -0.2456929 -3.7547212 3.2817495 -4.5410814 -2.334205 -3.1615665 -4.2023344 -1.4867737 3.024929 1.4895757 1.7803965 -0.8013967 -2.9371462 -0.37262455 -1.8547225 -0.62261564 2.8475764 2.604617 1.3050243 -0.7954332 3.5900698 -2.4382162 2.8948705 -1.6251857 -1.9558688 -1.8310436 0.40291107 -2.5681944 0.51094115 -0.6611512 2.592266 -1.8198677 2.8779976 1.7772319 1.2400395 0.37266284 1.9454634 2.0853162 -0.2466307 1.4412657 2.0736814 -0.8587163 -1.1299285 0.31371048 -2.264543 3.6445389 3.0740724 -1.5532752 0.10617991 0.85760343 0.327409 -0.8226805 0.10952009 0.5618371 2.965202 -3.490202 -0.20222454 -1.4892328 0.29708427 -1.7446581 -0.38440168 -0.08624683 0.7073951 -1.3028349 -1.2608732 -0.91447294 2.3027687 1.671529 -2.412445 2.3447385 2.3781178 1.5448537 1.5961292 -0.43080422 -0.12966087 -1.1613405 1.5628531 0.41617706 1.9938776 -0.381198 -0.1220583 -0.7930052 1.0153428 2.7789629 2.23133 -1.4911065 -1.6695709 -0.03782168 -2.7229414 -0.4432257 3.461247 0.10616305 2.3135598 0.9736759 -1.706306 -3.313211 -0.15557602 0.857545 -1.9875587 0.03526199 1.2426996 1.5135754 2.393136 1.8659297 1.0847169 -2.9228873 1.0432807 -0.23707403 -1.6098654 2.76636 2.9422402 -0.040038615 1.2265538 2.6796064 0.6611277 -2.8848007 2.359231 3.2492335 -2.0165508 -1.1683581 -0.6205498 5.750864 -0.21899223 -2.9693284 -0.53059894 2.4006453 2.7112873 4.0661564 -3.8192587 -0.8456415 2.4100015 -2.4861019 1.5588424 -0.84033597 1.1462036 -4.081686 1.6334784 0.45860833 -0.19464573 2.8837101 2.4349706 3.6320138 -0.59100443 -1.5317978 -0.7449574 -1.5077795 -1.974824 1.0644522 -0.48769557 3.0587702 -0.0943985 0.1302029 1.4188337 -0.2207643 2.2890265 0.7860772 -1.6670909 -1.932793 0.18892822 5.8311315 4.2484446 -2.2012181 -4.0024147 0.57315505 -1.6987742 -0.67673683 1.9230986 3.6299224 -0.25747225 0.011672288 -0.30212843 2.3263764 1.646987 3.380628 3.019887 -1.0784385 -1.8400834 -0.84792805 2.1290743 1.8028128 1.6763939 0.6776922 -0.20149115 -0.72675484 0.7438381 3.6839366 1.6384481 1.0485705 -1.8031831 -0.7222792 0.40461886 -0.018888354 0.84701216 2.3889875 -0.48400995 -0.23383841 1.157064 1.2223591 2.4705336 -2.3808894 -0.047410548 2.3376677 -1.7634981 0.23016231 1.5899689 0.16382599 1.7058626 -5.1626883 -1.2662542 -3.6460166 1.883013 -2.3085792 3.0075903 -0.42611045 0.24101183 -2.60675 -0.24090317 2.851554 -1.6166937 1.9564047 0.31137395 -2.650969 -0.7028119 1.8688377 -0.9186145 0.10500948 -1.6113374 3.1170657 0.3321123 -2.3012424 -1.78199 -2.1230733 1.8562216 3.090167 2.6984277 1.0243729 4.0589027 -0.94467366 0.036755413 0.79063064 -4.048519 -0.16587654 1.6839247 -0.2962794 -2.2121992 0.40431887 -1.5363387 0.9338046 0.95068496 3.4190223 1.1311687 3.4332712 -2.3479507 0.07659382 0.19376087 0.026349843 -0.7454499 3.2066424 2.2391856 -0.86037266 -1.632157 -1.4462316 -0.056803375 -0.08330016 0.9314421 -2.021669 -0.58905375 4.443361 -1.30763 -0.97584295 0.4322386 2.7948165 -0.38258606 3.826618 -2.2180943 3.5284483 -3.514442 -2.590019 -4.552165 -2.8470912 0.657707 3.3109884 2.5253415	Dithioerythritol is the meso-diastereomer of 1,4-dimercaptobutane-2,3-diol; a sulfur-containing sugar derived from the monosaccharide erythrose; and an epimer of dithiothreitol. It has a role as a reducing agent.
14756407	1.2234619 2.965419 0.09291827 -4.4932427 0.62105566 -3.580654 -2.44832 3.224693 -4.373875 1.7927501 3.6777627 -8.006033 0.31427878 -0.71893907 -1.7544959 -2.5017548 -2.4437604 1.4904156 -7.04536 0.3291829 -4.7888756 -3.2602522 -0.18184215 -7.8832297 -1.7754638 4.773316 -0.016923618 4.954636 -3.4838116 -4.54175 1.4761825 -3.1270657 -1.208508 4.346595 5.0584764 3.610486 -4.090287 7.5288224 -2.4651315 4.522273 -1.7662749 -5.3790965 -1.0420204 -1.7947326 -6.5252275 0.040552855 -1.6630465 2.2294974 -0.00742583 4.864693 4.4230795 2.0913544 2.6435678 3.385171 2.380094 -3.6932888 2.7515986 -0.9098864 -0.056348488 -2.9764922 -1.8702885 -7.8729906 2.9329422 9.135313 2.822163 0.7363219 0.5758216 0.08704239 -0.18893303 -0.7353284 -0.1832658 -0.08297753 -4.0039163 2.744673 -1.8861609 0.5301871 -0.47563487 3.9392142 0.9600894 2.0254426 -4.6888475 -0.804802 0.5140951 5.050475 1.8859892 -1.9847628 3.0209827 1.6520047 8.31674 -3.0756133 0.65230894 2.3949943 2.251309 -0.71309114 1.0430266 1.6878656 0.16854122 0.73044723 2.115961 4.6163487 3.8018982 2.7969272 -2.6879292 -0.88059175 -4.1104555 1.9258476 0.24997965 2.5407944 0.86934114 4.656562 -3.0047333 1.4618875 -5.817548 -1.0535985 1.5062307 -1.2358749 -0.38357475 3.0132961 4.1154823 6.17454 6.1594605 2.862981 -5.235278 0.49352792 1.2504752 -7.4520946 4.8030915 7.279094 0.079336226 2.3278792 8.137575 -3.3788855 -2.9447958 2.614999 3.980448 -2.2438018 1.3678441 2.1378503 8.887775 -1.4419916 -4.3665695 0.26197493 -0.1042192 2.9119225 6.9577193 -9.241956 -2.9998631 5.959351 -4.581592 1.1546857 1.4673588 -0.6083753 -5.6433787 3.0058992 -2.5216293 1.8460906 3.3642116 6.2950635 7.8931355 -0.83515614 -4.8233786 1.0801237 -3.3367507 -5.266871 4.0822935 0.7482404 4.5207043 4.8767767 -1.5992821 4.1526666 1.3574412 6.8184648 -0.8385681 0.52230006 -2.193063 -0.634559 8.832689 4.302001 -8.214164 -9.907407 0.7041295 0.5129203 -3.4968374 0.93006814 5.499731 2.8684516 -0.9310769 0.3753542 4.4226036 6.2128963 1.6539059 7.794698 -1.915905 -1.5350564 0.28483593 1.0392598 0.30645114 4.2610497 2.939077 0.38388163 -3.20454 0.009017706 2.453226 1.58336 1.8611714 -4.2990265 0.19212663 -0.09558457 0.6312183 0.078829706 -1.1153405 -1.137672 2.4400845 -3.9648113 -0.6719964 0.8362462 -3.9974542 -0.14292336 4.9802904 -2.564055 -2.4588838 2.273086 -2.539801 2.8555927 -11.676638 1.3765061 -3.9662416 -0.1062263 -4.949421 5.303171 0.2614566 2.1478643 -3.7382405 -2.7662232 2.013607 -0.34806225 6.498288 0.1727088 -2.3375232 0.0106692165 -1.1247116 -1.3693146 2.9647968 -1.2362691 3.047358 2.2307668 0.36982736 -2.1131465 -2.6706176 3.9216046 3.8872943 -0.15887462 -0.6325527 2.726412 0.64906836 -1.5134617 3.3971202 -4.2101703 -3.7538152 -1.1273735 1.2367761 -2.9027824 -0.94584215 -2.0632505 4.1195307 1.149414 1.4734125 -3.4373603 5.2081814 -1.7365444 -2.4239635 -3.3271863 -0.7048763 0.7156129 1.9684459 5.4681993 -1.6164759 -2.164679 4.3951993 -2.7801785 -3.7112277 -0.99429566 -1.6479625 -0.28434625 6.570722 1.8032339 0.292225 0.33676594 4.178393 2.9091513 5.446659 1.2795036 4.679953 -2.4961195 0.75111777 -6.6379905 2.1663136 0.4503368 1.8091543 3.376471	1-deoxytetradecasphinganine is a sphingoid that is tetradecasphinganine in which the terminal hydroxy group has been replaced by a hydrogen. It has a role as a metabolite. It is a sphingoid and an amino alcohol. It derives from a tetradecasphinganine.
25245473	1.5074837 14.506819 0.046845466 -3.7191484 1.703052 -25.87941 -4.756832 2.9932725 7.491295 11.103344 6.3409767 -11.734838 -10.276048 7.1917934 5.7445083 -8.483319 5.997394 -10.1800165 -33.074253 12.468992 -8.496236 -18.692204 -17.382309 -1.6461382 -13.545186 5.456173 -0.5273927 8.477023 0.015120577 -10.830368 2.6743746 -2.1164973 0.6742966 12.4037 25.196598 -4.2046595 -8.49356 13.295994 1.4193797 -0.54938555 -17.907063 4.0105205 -4.8726535 -3.4660392 -7.33268 -0.12332247 -2.179006 4.474776 -6.8216357 21.052814 12.745652 -7.702419 12.3514595 0.40533784 19.36142 3.145835 -7.2302384 7.93128 -12.262137 -4.902362 9.506365 -9.128741 3.2620807 11.427524 -7.735069 4.9142 7.53752 8.430322 -1.707946 -7.795423 1.2869833 7.269771 -19.549086 3.4400706 -1.4767625 -5.85623 -18.24498 10.609594 -0.138596 11.823378 -12.500186 -9.510827 -10.283537 8.428958 4.0024996 -6.010501 12.3380575 2.2051551 10.438236 -0.40052378 -2.7583969 0.9124261 -4.2239337 1.4290695 -6.7466674 -3.0483577 9.498781 0.6890912 2.1687162 -4.3953333 16.90757 -1.9273614 -17.51506 -0.66658187 11.6783695 0.5909068 3.3598268 -3.4543207 1.268309 5.0204406 -11.735646 6.586387 3.752957 0.7777522 23.969772 -10.246001 2.414023 2.1145022 12.734998 10.014555 13.476871 1.4262627 -15.58577 -0.20002438 5.22614 -24.521088 21.40017 10.933384 -10.305976 8.990529 5.5270596 3.4659424 -12.028831 19.291191 23.355051 3.5873065 8.905202 -3.6251476 20.885668 13.804414 -5.2490206 -4.2395754 3.7097821 3.431592 21.487787 -9.287025 -7.39076 21.161911 -19.063421 1.370965 10.060835 7.6613736 -13.346901 -0.37258232 1.6623163 7.2394867 24.53102 12.479572 19.297789 -6.195424 -19.19665 3.0357594 -7.060356 -3.3554442 8.527854 -5.9152555 32.455498 9.046707 -16.302158 -4.730612 6.40056 16.779903 8.375821 -2.6113677 -3.5418165 -2.5864918 13.03462 12.786894 -1.4142262 -9.364031 -13.203393 2.42042 -12.831117 -5.3992686 2.522235 -6.7351966 1.3270687 -9.271875 9.453736 0.31465954 12.047622 12.740314 1.3174667 8.396504 -4.312059 6.761245 7.1651 -0.062031813 2.1016922 3.1076944 -2.706335 -5.5444093 8.413735 19.532818 6.5665584 -1.1468141 0.8465946 8.671454 6.781866 15.669755 0.2877418 -0.57854635 -8.508828 -8.697064 -5.1206374 7.4525795 0.8718351 4.157815 8.907008 -4.0796857 -3.4573457 -9.290709 -0.7723419 10.701704 -5.578501 -11.421419 -12.233111 -4.5877266 0.130157 7.473698 -4.312473 2.8988154 -0.8415002 2.950806 0.30557656 3.4936674 14.971799 -5.6565566 -9.34754 -7.8510857 -0.9152475 2.5613701 -2.2173674 -1.4104755 7.471516 -1.96582 -1.8118995 -3.801932 0.83293396 -3.7942379 4.972236 -0.5488704 -7.749399 14.975912 10.578884 15.763976 0.06692095 -20.033504 -2.573841 5.1447897 -7.561135 -5.967829 2.2966495 -5.484497 6.6571836 -3.2953677 6.1429515 9.48874 11.230089 -1.110184 -3.3841498 1.3896141 3.792534 -1.6236227 14.89166 10.47568 2.906701 -6.0380383 6.37528 7.5220466 3.6310248 -11.147149 -1.8584477 -0.79712504 12.338669 -13.872435 -6.528506 -5.814363 9.715799 0.758361 7.729983 -8.703127 17.550762 -2.385204 1.2002141 -18.106735 -3.3954206 -1.7644942 11.20789 8.504956	Streptomycin 6-phosphate(1+) is conjugate acid of streptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3. It is a conjugate acid of a streptomycin 6-phosphate.
52925994	7.154078 15.981081 3.928481 -13.692387 2.1591752 -14.355775 -7.457029 11.198487 -11.604485 9.379935 18.247095 -16.051823 5.62251 -4.2446957 -2.3684766 -8.333598 2.1279457 12.883288 -24.39613 3.092656 -10.001584 -7.1072874 -0.2825481 -24.02105 -9.175749 13.082022 0.7484738 19.646185 -13.252382 -13.758284 1.3961962 -10.107609 -3.989317 12.324877 20.202372 13.286858 -7.077163 27.011127 -2.187264 13.282009 -4.0704317 -15.729302 -4.6109934 -8.44096 -22.576975 2.088828 -2.9127212 6.875546 -4.199767 11.895131 18.683117 9.266391 12.39685 12.58716 11.474267 -14.566709 1.0020348 -1.9585409 -1.7113857 -9.137012 -2.954045 -22.771181 4.0564003 28.916605 7.348404 3.6029737 2.6325612 -2.4909844 11.434318 -6.25838 2.7753832 -0.7699493 -13.365091 10.653744 -4.9607697 3.5295417 -7.278401 15.513593 5.251481 7.148533 -13.565054 -3.151644 1.637575 16.840097 4.5686326 -1.6919373 6.2315335 7.896928 25.832458 -15.348469 4.1995482 9.9369755 14.007373 -2.418396 -2.6093383 -1.2772043 6.584819 -2.4810169 10.756017 12.70828 13.27974 9.189132 -11.760584 -3.0375378 -19.628384 8.271356 3.30223 0.45785707 7.2583785 19.221928 -9.766833 5.9671483 -20.527588 -4.4971724 2.5161994 2.0396369 -8.188774 9.776396 14.664339 18.399185 25.738691 5.1796093 -11.847792 -1.2155846 13.095721 -34.606476 20.54558 27.14881 -0.6793003 17.877785 24.324038 -12.984322 -10.841841 11.035766 20.17107 -5.989571 8.789178 5.753947 29.842037 4.2800555 -11.144324 0.8478954 1.0073502 10.367369 25.954153 -34.01279 -9.658845 26.086672 -19.23551 2.6784327 6.9377127 -0.13148808 -18.981361 5.082366 -9.375865 9.101754 12.697998 24.308023 32.778473 -5.17611 -24.10929 6.258116 -12.28283 -14.575896 17.084906 -1.0584137 16.188688 20.61751 -12.15067 14.043707 8.769094 18.594763 -0.8746198 3.037687 -4.881401 -1.0358654 32.70378 10.431455 -21.6553 -22.872421 2.7500992 2.633723 -11.716725 2.0465746 17.059149 9.889706 -4.1829605 -0.49254182 11.6156845 16.010149 6.1045265 28.137123 -0.54266953 -4.2495575 0.10188783 5.7028704 7.211846 12.720352 8.760978 3.0947418 -15.075934 -1.3483481 8.166532 7.185061 6.5206375 -12.041548 2.974903 -2.1227558 3.5172255 3.1659112 -8.572643 -0.13782291 11.037161 -18.059803 2.264624 -1.9000558 -9.772961 -5.6080894 22.334589 -6.813255 -9.559071 14.75033 -13.622663 11.422474 -39.142796 5.553883 -14.951744 0.5608945 -13.387252 14.039892 5.5450187 8.153177 -10.801346 -12.501017 3.406631 1.9833703 26.38178 -2.4046264 -12.830014 -3.8920403 -1.6697009 -3.8575768 6.467386 -6.256642 5.99052 5.339212 1.0235006 -4.335771 -7.4057593 19.133503 15.281241 0.058898807 -2.738547 2.3929377 4.696204 -5.7797523 15.200425 -17.264883 -14.016175 -7.9680285 5.7130103 -12.796702 -2.1831985 -9.902037 13.173679 -0.6675073 6.2084384 -10.812146 16.934898 -8.831902 -11.352945 -4.997172 4.706746 3.3656566 4.6008177 27.074127 -7.8694053 -10.152478 15.283616 -8.159461 -10.474052 -0.0010476112 -8.650374 -2.0002737 19.127834 8.797908 5.2617264 -7.221565 14.172212 10.641113 18.226171 1.9778445 14.324945 -3.423418 9.4129095 -12.595352 7.3643374 0.7125395 7.812022 10.783604	1-stearoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and (8Z,11Z,14Z)-eicosatrienoyl group respectively. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid and an octadecanoic acid.
91849727	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442669 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.91398656 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0.8487171 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.43328 2.3817832 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.9956794 -2.291647 7.808334 -0.5915653 11.877016 1.086219 -3.6905894 7.6389885 -2.7648544 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.54989594 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.454161 -12.579928 9.074044 -0.7365626 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.0433582 8.8116045 3.7954543 -0.40315825 2.1368506 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997383 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.460676 1.2909334 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089668 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520623 -1.2114961 4.9758472 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600442 6.1438656 2.0800614 -1.5055801 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560911 3.137231 -5.600255 -1.9175832 -2.312533 0.45931494 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587898 8.599747 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511875 -1.9634633 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.312571 4.022767 -6.888741 -3.7220259 1.6996773 -0.09850147 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545534 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.2253346 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Alpha-L-Fucp-(1->2)-alpha-D-Glcp is a glycosylglucose consisting of an alpha-L-fucopyranose residue and an alpha-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-glucose and an alpha-L-fucose.
131129	-0.74660003 7.9183116 2.2912953 -1.7813084 1.483247 -15.857756 -3.0441065 0.6136158 6.6533456 4.1806035 0.23147541 -4.6872964 -6.5341997 8.642981 4.927632 -1.0319963 5.1763873 -4.384122 -20.013834 9.227787 -5.9549246 -11.278698 -8.126836 -6.736124 -8.328577 1.8847253 0.50724626 7.7514687 0.78407186 -5.2081385 0.93123513 -1.2484474 3.448882 6.7196126 13.205102 1.5965604 -1.0530013 8.3963585 -0.55429965 -0.36751395 -11.423615 2.7024596 1.5723108 0.340213 -3.8047087 -1.7782029 3.5473678 2.0235152 -2.1388648 16.265642 7.983028 -2.2627769 7.231296 0.18215841 8.6581 0.39318556 -3.2748682 4.6852784 -3.9186153 -0.41620335 2.3671837 -6.578447 -0.27077097 6.283653 -2.8648362 -0.083836794 1.0866355 1.9834213 -0.72206855 -5.9761505 -0.24466416 4.834007 -6.80927 4.8190975 1.129213 -4.425604 -12.403125 11.981026 -0.0586849 3.9330034 -5.846017 -6.824721 -1.3112359 1.2499578 1.3514171 -2.4083328 7.6770883 -0.13036256 8.978347 -4.1484556 -0.6653336 -3.6586506 0.31420338 1.0262221 -1.6204145 -3.2495568 5.3353634 0.9984744 -2.5841727 -2.8637426 5.6485534 -1.0093629 -10.59017 -2.439773 9.111495 4.583511 0.55507594 -1.6977712 2.1843057 4.113282 -5.7640743 1.7305446 0.86364496 -2.2982929 14.360847 -8.623665 -1.3840652 4.1795287 8.378833 6.7913337 7.592868 1.9981844 -11.2175 -3.8526988 7.141784 -18.647858 11.378054 8.401272 -9.140105 5.645975 1.7061875 2.1954207 -10.54244 10.024479 17.696749 5.3164215 3.8104873 -4.1814227 9.982439 11.027159 -6.273511 1.598433 2.4788356 3.565303 18.936216 -7.6913066 -6.193639 12.062552 -11.571476 3.2643795 11.608491 -0.024528235 -9.677869 2.735142 -2.3029191 6.1961136 13.812139 7.0239983 14.529045 -6.9648395 -13.93001 0.29991338 -6.6410313 -2.2272623 6.0259767 -1.8766485 23.970444 6.667431 -7.207728 -1.2474667 6.636231 7.5858727 7.9065804 -2.9217842 -0.2827579 -0.9997207 11.189191 7.157321 -6.714344 -1.5747406 -4.1128287 1.3427652 -10.931326 -0.6146265 3.896437 -1.0904082 1.4816371 -5.6625795 0.24825856 -1.2857258 8.392185 3.574318 1.3169506 2.6797807 -1.360501 5.074601 2.0378423 2.3771567 2.0466747 0.8887809 -0.57977104 -4.0177217 4.801732 10.7120285 4.324022 -1.329614 -1.9432211 -0.8759671 1.150861 7.1004834 1.3249588 0.065982044 -5.4248896 -3.4970722 -2.4411983 6.994537 -2.617333 1.0367956 3.0296724 -6.8773975 0.10468791 -5.3427896 -3.2044587 5.2359066 -5.934894 -6.5657396 -4.6899652 0.8928982 3.536453 -0.16472061 1.7517536 4.3971605 3.4715517 1.2785842 -2.963865 0.8430136 8.07081 0.8551203 -8.573855 -4.458539 -2.813306 -4.569165 -2.4295442 -0.4902849 7.2778807 0.38400975 1.955952 -5.21339 -3.2175412 -0.76455 2.6685028 5.0156116 -2.4868155 3.7979803 3.2415314 6.8211255 2.3869076 -13.540622 -5.417945 0.06480873 -6.5716553 -4.2800713 -0.7139451 0.38856834 -0.09970272 -4.6686983 4.089946 2.3629236 5.865402 1.7129574 0.2654394 0.3778404 1.209876 2.645273 15.443938 9.681248 0.69181645 -3.6525857 4.1153746 4.376228 -0.81543803 -7.0858417 -1.554363 2.2168698 8.3542 -7.4675193 -2.3771787 -4.901647 10.16216 2.32123 2.5779436 -3.552257 15.871658 -1.5355664 4.8374968 -11.724748 -0.8328348 -3.8703606 5.2960734 5.1740866	2-phenylethyl beta-primeveroside is a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside in which the anomeric substituent is specified as 2-phenylethyl. It has a role as a Camellia sinensis metabolite. It derives from a 2-phenylethanol.
3388	4.1021676 12.824401 -2.4653213 -5.672912 4.5025816 -5.698696 -17.578089 6.0009575 -11.63322 8.208473 10.915101 -11.701445 -2.440109 11.119364 -2.0778027 -2.4034195 9.4866085 5.2626133 -12.116463 5.988825 -11.428059 2.2595127 -2.9583519 -17.001766 -2.401748 3.4276273 0.8986045 15.023098 -7.0750794 -7.795245 -2.9178822 -0.9204359 1.0997316 9.344657 1.350548 3.8687947 6.096449 12.101927 -6.9986477 1.3183281 -8.013223 -7.360964 7.346232 -2.9471314 -11.070468 -1.3233609 7.971176 -6.396056 1.2958584 -0.71522444 9.492834 5.035655 8.523329 -0.6620076 -6.0080237 -1.9372946 -1.5346042 -8.477794 -6.401233 -4.6862283 3.390315 -6.099035 -1.3562406 10.714061 3.5448608 2.5885491 -2.1016066 -3.558588 3.2587442 2.8075864 -0.6659635 1.5568136 -2.434231 3.1581268 -4.304958 -4.183769 0.55540425 13.480153 13.109377 6.529019 1.4911025 -6.5902896 1.2582641 6.1762457 3.0624514 -5.2945013 5.878213 3.6727157 21.778524 -7.0035596 -3.6769564 -5.267742 2.3861594 -0.10784161 -3.1678858 5.1260376 -2.0555234 -1.5759834 -3.6634142 10.721997 1.5036596 -3.4600995 -6.0010614 -1.2705724 -7.5931625 9.233422 2.208661 -1.6526939 1.8118799 13.2016115 -6.662966 -0.08077298 -9.694077 -5.197446 7.433186 -5.9444036 -4.361792 5.221749 2.8553982 12.107197 8.740694 -3.0141947 -11.01176 0.9303134 7.771614 -18.932346 14.659185 15.600186 5.9798536 11.410402 13.443675 -9.933758 -17.205725 10.930968 12.591656 4.6348324 1.4181824 -1.6781498 7.574229 3.6394908 -8.525229 5.287683 7.45316 9.0042515 18.603062 -16.50019 -9.300712 14.921703 -11.683623 5.7807183 9.875477 -9.0151005 -7.921875 3.3835561 -8.050228 0.019159442 6.0172853 10.845176 12.492364 -5.338501 -6.301705 -1.5672426 -16.095598 -7.584184 2.8930836 -5.193449 18.412313 8.650541 -5.039608 1.4388832 0.2557341 2.826613 9.659805 -0.72785074 6.632421 -6.5876527 13.58283 5.2272816 -17.285315 -4.5339556 13.598722 3.2841878 -7.0966153 -2.9465222 11.377585 2.9211264 -8.024044 7.25141 0.7493758 8.042746 17.190367 5.9234037 0.110251114 -4.7472754 -6.2086835 -1.8018379 0.9820502 2.6848562 0.9878011 6.378658 3.0179584 -8.751912 1.9965707 1.8182126 3.609703 0.43104827 -0.23469448 -5.569484 4.1468925 5.467163 -3.1841037 4.745186 6.370889 -0.3878137 9.253258 1.2526596 -6.321686 -1.4198225 -3.7929525 -3.0573716 8.118968 -7.891587 -12.104131 -8.984578 -19.946608 -1.5735962 0.70510125 -3.7321327 0.4765436 1.8189607 5.1950397 11.221583 1.869028 -5.3648725 -0.7230383 4.0254965 3.306953 4.656671 -1.3279041 -1.5147961 2.5991411 -11.111391 -5.9637346 2.4659688 -1.481108 -0.2163586 9.7071705 3.2315888 -11.383292 8.273121 11.6508465 12.399526 11.684112 -2.2366142 -8.996193 -0.8744973 8.32081 -11.21351 -4.807712 -13.845304 0.9796297 -4.1227374 -7.535422 0.51300573 -3.1702654 -3.680618 -3.4159584 -4.8894825 6.9147468 3.733235 -1.8406495 -4.8568783 3.275241 10.729803 18.421188 -0.37891245 -4.297771 -0.5802847 -3.2167702 -6.128716 -16.337471 -5.329685 -12.34715 2.290624 9.412558 0.3596058 4.1781263 -6.5785084 5.5295515 4.917324 7.145794 4.887417 15.825262 -5.001299 8.660953 -12.734049 3.9468555 5.8947973 4.8290877 6.884522	Fluphenazine decanoate is the prodrug of fluphenazine, an antipsychotic drug used for the symptomatic management of psychosis in patients with schizophrenia. It has a role as a phenothiazine antipsychotic drug, a prodrug and a dopaminergic antagonist. It is a member of phenothiazines, a decanoate ester, an organofluorine compound and a N-alkylpiperazine. It derives from a fluphenazine.
439712	-0.12730302 6.548735 -1.8298542 -1.2552618 1.0125265 -6.6371937 -5.991921 2.1209404 -3.8457108 3.2458813 3.6174586 -3.0290484 -0.1236586 6.237928 3.6237843 -0.8822066 2.8168786 0.44300383 -6.8733764 4.120252 -3.2921388 -1.4931352 -1.5207449 -4.091596 -0.78691185 0.60494983 -0.2662143 6.2528825 0.084464654 -2.8756819 -0.8742781 -1.2372743 2.5145411 2.3500621 1.2249122 1.7410172 3.0682294 1.3395236 -1.541428 -1.2315525 -4.2514997 3.2319782 3.9158573 -2.028009 -1.5661396 -4.410418 5.503879 -3.052358 -0.84127516 2.4861531 5.611916 -0.9378204 3.5922732 0.58981705 -1.1027958 -0.25303298 -3.937765 -2.8131852 -4.395449 0.3752687 0.78537256 0.29787797 -2.1435077 3.2087884 -0.7968928 0.8272083 -1.3354822 1.5630825 -0.98470646 0.53220826 -0.96529615 3.0742674 -1.5388262 1.4561121 0.4237763 -2.0031784 -4.7416906 6.376838 3.5514233 3.750852 2.2530904 -2.4602523 2.2893925 0.0467351 -2.4843254 -2.7885106 2.214748 -5.070385 6.5140104 -1.5850351 0.1772459 -5.9274035 -0.8851783 1.2339933 0.056545854 0.8414167 -0.26631865 0.56078285 -4.788714 -1.8160086 -1.7268018 -4.1662784 -4.858395 -1.6803633 5.1928816 2.3211756 -0.7835137 -4.0732493 1.8816983 0.6528884 -2.180909 -3.2837145 -1.9377065 -2.8850658 6.392871 -5.121067 2.5677953 0.69548625 1.4646878 4.465966 1.2209804 0.13310616 -4.534238 -0.6275424 7.59134 -7.1320972 3.7435186 3.5374618 -1.0083133 1.2954593 3.033822 1.3564883 -6.3061275 2.2596617 6.1920238 3.767057 -1.4285825 -4.8213663 -1.0000796 5.0032635 -1.4646319 0.5085336 0.89500695 3.8291595 8.77456 -3.7401488 -1.2371285 1.2670606 -6.218308 2.112798 8.122389 -4.4524536 -10.168754 1.8021734 -1.1274287 -0.5357431 3.761427 -0.4502381 0.72739637 -7.7212687 -2.3714118 -0.38454336 -3.0754967 -2.126057 2.3729188 -0.17942518 9.693293 3.424698 -3.7810268 -4.9428983 -1.5088953 -0.8497732 5.3807554 -0.7421597 2.1155038 -3.2733493 2.6673088 1.034745 -4.240102 1.888055 4.540166 0.27583316 -6.082827 -1.4301542 2.614982 0.1456449 -4.487087 -0.12850642 -1.4496717 -0.525499 4.3599205 -2.5594697 -0.36854059 -1.7046763 -4.453777 -1.2689371 3.866198 -0.5870355 -0.61562437 1.5404841 2.7472012 -7.7219076 1.6439062 3.801737 2.479909 0.5237438 -0.31310296 -2.4409685 4.9706335 2.8816152 0.23585579 5.0887847 0.109304234 -1.1224203 3.0259128 2.140576 -1.293571 1.394622 -1.0892167 -3.8235521 3.251677 -8.621956 -4.026268 -2.2123864 -4.758413 -1.6477728 3.4108365 -1.2612107 1.5867286 -1.4135885 3.2941382 6.07248 4.2730103 0.3417824 -2.737955 -0.8792978 -2.4213216 0.4103672 -0.31412116 -3.0401099 -1.5955262 -5.7123156 -4.8488874 0.92136985 -0.775388 -2.1484952 1.862088 -0.85710776 -3.7863536 0.29840854 1.9518001 6.7756567 2.1111307 -0.39664525 -2.0056581 1.610828 3.9225917 -4.946951 -1.1644032 -3.791789 -3.1409705 -1.7917477 -4.621459 1.5508727 -6.3999186 -1.8737974 -1.8331146 0.3526048 0.5170198 4.4980645 1.7970158 -2.412725 1.363349 5.79811 8.183097 -2.6094902 3.1311524 3.9097605 -0.010792941 -0.2200134 -7.1028333 -6.3025765 -3.6776538 6.379385 2.824181 -3.951192 1.6851518 -2.0029502 5.715392 0.27317926 -0.5644388 0.24906015 6.8462296 -0.48301187 1.7361441 -4.5711093 2.3078156 -1.3622756 0.33726376 4.693216	(2S)-flavan-4-ol is a hydroxyflavan that is (2S)-flavan substituted by a hydroxy group at position 4. It derives from a hydride of a (2S)-flavan.
5458461	-2.1895635 3.6001122 -3.6383724 -5.447742 -3.8141847 -9.471159 -7.2494044 2.622589 -1.35392 2.772021 12.054953 -12.3677435 2.7556608 17.272982 9.579609 -2.5817406 7.9659977 -0.8396671 -18.067303 4.4688873 -4.3106303 -8.193898 -0.5253278 -9.747509 -1.227023 -2.8570533 1.1779897 15.617269 -4.8152957 -3.2907045 0.2683755 -1.3697119 4.2886086 4.2355857 6.5132127 7.139638 1.4613369 2.3397057 1.26335 -2.7125728 2.443825 -0.19185056 -2.6504667 -11.453992 1.6266661 -2.7317529 9.373602 -5.691504 3.8496132 9.044115 8.861597 -1.4757241 4.5561767 8.367584 -0.5594943 2.3408637 -7.3774123 -5.6891303 -3.486414 -4.475268 -2.9219646 -4.8599715 -1.9702257 6.53973 -2.7627757 -0.3265488 3.6160312 3.033966 0.22520627 3.5337431 5.8687935 -0.74330014 -5.9624557 0.5115733 -3.748925 -4.8494377 -11.26567 14.71372 11.654257 9.324543 -1.5262296 -4.7031226 -1.0341 2.7699716 2.104433 -2.0820491 -2.45488 -5.2526746 13.678763 -5.386673 -2.9035015 -6.936998 2.6380975 -0.9812676 2.2728894 2.8404846 3.0582755 1.1276609 -5.085124 7.0557e-05 1.6987952 -10.655225 -10.540859 -3.6705818 4.1629286 3.884421 -0.716354 -4.33992 3.846079 -1.9334193 -6.4965596 -2.2445123 -8.035463 -2.4468658 6.538747 -6.1407294 -0.6200752 0.69613576 4.6638894 12.662402 8.061382 1.035507 -1.58026 -1.1035794 9.503243 -12.458483 9.185855 8.272477 -7.3304586 3.802553 6.207276 0.35417566 -12.837332 1.5125456 13.4795265 5.0383096 -2.7350154 -2.6744564 9.764695 11.70123 -6.7112126 -3.1515746 -4.2668967 8.065302 11.4348345 -14.526372 -2.68003 0.66542214 -9.768057 0.07323597 6.1979184 -4.58466 -21.080345 6.504713 -2.154258 1.1213825 6.172427 4.8463163 3.818094 -10.496414 -6.468513 3.3900669 -0.9318123 -7.3898163 11.056507 -2.8874626 11.030041 8.482944 -3.2242882 -4.4956164 0.4315213 8.376016 5.695127 -1.1174318 -1.1725605 -1.6692637 8.214369 4.343209 -6.4119387 1.0224929 5.4279017 -2.650674 -12.03658 -4.918592 6.1941886 -2.695904 -8.865268 4.5063415 0.49950942 3.0083177 5.9146566 3.1492248 2.7215753 -1.0178703 -4.2948165 -0.2723933 6.6046233 -3.7282238 -0.0041483045 -0.31336322 3.4494333 -7.453337 3.4544187 4.428156 -1.7223848 -0.50542146 0.0035931878 -5.812494 6.7183743 0.34906018 -4.0092134 7.0973096 1.1195353 -2.7374914 5.046513 1.3087984 2.1521606 4.397731 -0.4979902 -3.4873252 1.2223668 -6.1036663 -7.7434797 -0.19235742 -9.279036 0.42839116 7.48319 -3.1465516 1.8893486 -4.2820373 5.643841 10.757553 2.5267398 -5.2505655 -1.5129251 -1.777218 -2.4194698 -1.1842355 -1.8322886 -6.0269713 -0.660406 -4.783661 -3.501066 -1.8797988 2.5173059 0.8598267 2.5895715 0.0008773953 -4.327312 3.1765597 1.6936656 6.570619 4.6989646 1.0835451 -3.5268583 -4.3042245 4.7598343 -6.8494596 1.3593103 -7.213793 -0.10173288 -8.932031 -8.272083 5.135432 -8.5153 4.458562 2.1822305 2.973448 1.9014115 5.5350194 3.6328094 -5.469096 0.2064751 13.374115 9.787812 -1.0596249 6.197553 8.808416 4.5485425 -2.6450176 -15.470125 -2.5923412 -9.355881 8.483906 8.511218 -5.5082927 2.8705344 0.6863955 11.133702 4.043148 2.889034 2.7947605 9.96952 -3.225592 1.1440891 -6.8649254 1.5979142 -1.0132238 2.6058323 4.171973	Artocarpin is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 2', and 4', a methoxy group at position 7, a prenyl group at position 3 and a (1E)-3-methylbut-1-enyl group at position 6. Isolated from Artocarpus heterophyllus and Artocarpus integrifolia, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a monomethoxyflavone and a trihydroxyflavone.
161166	-0.71032274 4.1670365 -2.3468473 -2.7235537 1.026927 -6.541195 -3.246812 3.400535 -2.679889 1.4365075 2.243397 -6.010487 0.047422104 0.60273445 0.18830127 -1.9762535 0.5843433 0.13704927 -7.9326677 3.2224379 -3.6557488 -3.716982 -0.59227026 -4.855641 0.43355033 0.23698488 -0.35889474 3.09762 -1.857094 -4.9605017 -0.7357344 -2.2568965 2.0865355 3.1925535 0.89065254 3.7893353 0.034313157 3.1411564 0.9021339 3.4144497 -3.1961203 1.9268453 0.3898391 -1.6344886 -5.0305514 0.101382636 2.147747 -0.29154536 -2.1487255 2.7385654 4.1363263 1.2596647 0.7446204 1.9412113 -0.77779603 -0.95144314 -0.8073421 -2.9466498 -2.0591629 -1.8283103 -0.30043325 -1.9946171 2.244598 2.418991 -3.5867949 2.887164 1.3896048 2.6740444 -1.597642 3.257547 1.259268 2.830616 -3.5554228 0.16158903 -2.0399084 -0.63490355 -2.8169305 2.4868584 2.9223397 5.975654 -1.3967557 -3.2278266 -0.16357777 2.6057673 0.46061245 -2.82359 -0.07778108 0.5693717 3.7343633 -0.16530812 -1.2857684 -2.5913186 -0.6117078 2.6777468 -0.59630424 1.359259 0.7434697 -1.6318865 -4.769106 -0.57218075 -0.023564983 -0.47326806 -2.9542367 -2.2438645 0.8825956 -1.111069 0.18742391 -1.704196 0.5130473 0.11095342 -1.582239 -2.9377425 -4.329896 -0.44726244 3.5727272 -1.388671 3.7680774 2.3358476 1.4445497 4.15578 0.60670185 -1.3588953 -4.796918 -1.098514 2.872117 -2.769639 4.9292574 4.9437814 -0.41850203 -0.26692635 5.5312386 0.92457795 -4.197018 3.0323002 4.302095 0.57873917 -2.6470752 -1.8985006 4.164877 1.8127171 -0.36478534 -0.7246106 -0.43846026 2.7033389 7.7936344 -5.0058045 -1.7216808 3.052466 -3.5523999 1.304834 5.398287 -2.7219048 -6.7233853 0.7349547 -1.0837604 1.623504 4.8050466 1.2719522 1.764524 -3.9155111 -2.4692981 -0.8914761 -1.83955 -2.6374488 2.5014684 -4.1514645 8.359939 3.19599 -2.2357962 -1.8927672 -1.1501422 0.08905412 4.9614873 0.20338099 1.9262465 -1.158746 6.111826 1.5211387 -4.1231623 -3.7867382 5.4528074 -2.3553703 -4.6423416 -1.93122 4.3443427 2.2077694 -4.6851015 0.5888774 1.5184541 1.556513 5.936543 1.1998271 0.87066424 -2.6158643 -4.2653594 -0.08856471 1.7438024 0.97580373 0.023127858 -2.0472744 -3.4127953 -5.1841273 0.7539861 1.7277794 0.76017046 0.011494905 2.7890959 -1.337321 5.334318 2.7160718 -0.11764698 4.154982 0.9176195 1.8690186 3.2238798 0.8755913 -3.0891995 1.1496228 1.6544697 -2.180844 0.13659677 -2.0466833 -4.582532 0.7026877 -7.589324 0.8270429 0.2856876 -0.6229635 -1.6143892 0.061470784 1.9092937 6.986601 -2.0809817 -1.5690935 -0.20662558 1.4716693 1.1976573 -0.8317785 0.6875601 -1.3327386 0.3123865 -1.6641241 -1.3879205 1.2495387 -0.5436921 -3.6850154 0.91553277 -0.5437878 -2.9341192 1.5219039 3.4871783 3.6615992 0.27743083 0.28379613 -3.0378711 1.3593 3.4752638 -4.4811697 1.549974 -2.7671046 -0.2638802 -3.9132645 -1.6911339 0.81034094 -0.6692853 -0.5146832 1.3162086 1.814158 1.8024148 1.216406 0.12700674 0.19752322 2.593107 4.7974453 5.6961675 -2.3158767 0.9349466 0.66459906 -1.1589403 -1.310472 -4.218621 -3.680125 -0.75348556 2.895408 2.9437501 -2.29145 3.6095245 0.08487237 1.8959973 -2.4867327 4.798093 -0.903514 3.1119883 -2.5459664 0.12869993 -4.447218 1.5941185 0.68174523 0.7454747 3.1481616	L-kynurenine is a kynurenine that has L configuration. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a non-proteinogenic L-alpha-amino acid and a kynurenine. It is a conjugate acid of a L-kynureninate. It is an enantiomer of a D-kynurenine. It is a tautomer of a L-kynurenine zwitterion.
11988259	0.08219382 19.590363 3.5621772 2.0341916 3.663408 -34.130234 4.2334743 7.909003 20.344807 6.135197 4.170537 -11.49784 -10.923567 16.739328 5.685648 -4.308357 9.160265 -6.928896 -39.13173 20.997103 -13.591439 -22.774662 -20.38093 -8.260421 -16.499535 1.7540438 1.1782507 12.822497 -1.1518441 -12.2301 0.64650303 -0.39772132 6.798735 14.420654 27.196825 2.7491813 -0.24974906 14.552327 1.29906 -3.9816525 -15.172532 10.175059 -4.403741 -4.778905 -12.845335 1.3079363 3.7630868 6.679588 -0.6292256 21.196953 18.647923 -5.557156 12.796494 6.617652 22.55846 -5.097443 -5.8316493 5.43215 -11.164332 -6.7171683 6.2926292 -9.520519 7.1848397 12.612285 -10.312036 2.2808673 5.4123435 6.122836 4.607921 -8.313873 4.068656 9.405543 -20.509056 9.43718 0.72435933 -4.6902657 -26.84332 18.422197 0.97307545 5.9260187 -10.92672 -14.395504 -4.8214445 3.901287 1.5066521 -3.375573 18.609287 6.3901157 13.833246 -9.236156 -3.6689289 -2.8353028 4.7395 4.94067 -7.028277 -3.254056 18.526024 -0.45877817 4.2830663 -4.5660267 13.397078 4.610671 -23.22486 -2.869223 10.513724 1.7002025 2.8050456 -0.6002499 5.032465 14.643149 -15.335759 1.0381665 0.34618533 -2.130894 23.61663 -10.317054 -4.7867084 2.6883333 17.34044 11.772986 16.835445 2.1739328 -27.947311 -4.2954874 11.8964815 -27.827797 29.700937 15.877196 -12.513366 19.2472 4.887905 7.942558 -22.636553 24.311678 38.067047 4.1774955 15.0556755 -1.5031282 25.911839 24.207352 -4.88244 -2.6877375 4.2173386 9.980595 37.106995 -12.755185 -9.207441 30.618586 -22.158228 3.9966507 19.18718 5.218162 -26.736057 2.6247172 -1.8830082 10.461156 28.910145 18.915962 27.860703 -11.022488 -22.952967 1.8615358 -24.491047 -2.9955442 8.877404 -10.633789 45.100426 11.312226 -18.453548 -3.0034788 13.675996 16.631245 16.267775 -6.5908847 -3.4740057 -2.6969697 25.773476 15.185114 2.659138 3.8875594 -12.354698 1.636709 -14.031376 -1.2243816 8.053506 -5.771774 4.8881254 -11.275892 3.09091 -6.536125 14.931209 10.1677885 6.922769 3.41158 -2.8740945 13.259542 5.433715 -2.6983185 -5.1535215 1.0542561 -6.06166 -8.158199 11.834507 20.468298 11.633475 4.8688316 -1.0564505 -2.8778782 5.754543 15.822039 6.6141067 -0.9905596 -10.213408 1.0891978 -6.07078 11.834804 -3.403335 5.9882455 11.595281 -7.9197726 -7.1522865 -10.352976 -4.770801 11.121877 -8.172743 -16.486383 -13.999365 0.925056 6.1421947 0.260795 1.0612127 8.414054 1.4663684 3.823669 -6.869134 -1.1453806 18.820753 -2.5525146 -16.517717 -9.459162 -0.7718832 -5.2384458 -5.244657 -4.735222 14.695441 -0.48155904 1.7180412 -10.528816 -2.476499 -3.3554807 9.437053 7.382979 -2.9655437 6.4150696 6.6601257 15.990735 -1.5564984 -24.88243 -9.797603 4.302476 -9.603966 -7.375677 -0.15464279 -0.65387046 3.803002 -7.2179966 10.154735 4.647935 10.092456 -3.6112084 2.656145 4.6314163 6.2097216 -5.7566605 25.108131 20.696352 -1.420316 -15.695197 6.436564 8.947506 4.025983 -9.95694 -4.637996 0.2801735 12.827798 -17.098526 -5.539337 -9.790581 15.577891 1.3594602 5.846803 -12.047206 25.48468 -6.8038387 5.6239004 -18.9791 -8.080212 -1.847779 10.696729 9.411223	UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine is a UDP-amino sugar that is UDP-N-acetyl-D-glucosamine having an beta-D-galactose-1-phospho moiety attached at position 6. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-6-(D-galactose-1-phosphonato)-D-glucosamine(3-).
442911	-1.3136508 2.2388155 -4.279501 -7.235871 -6.8297935 -6.3093443 -3.137823 2.0459733 -0.6023087 4.790295 6.014268 -8.510921 2.4811978 7.0417433 3.3166804 -4.3521 5.109962 -2.161065 -14.034759 -2.6519547 0.74891365 -9.027278 -3.9499006 -5.527393 -1.5351467 -4.9657035 2.6935508 13.209664 -3.4093394 -5.1974792 -0.29686916 -3.5877092 -0.7465602 2.2850442 6.394459 5.058267 -1.6814508 4.252981 -0.0726534 -0.22023478 2.7042832 -0.6624088 -0.44597346 -9.550254 -4.97031 -0.3246355 1.8098981 -0.09011108 0.7579139 7.305945 7.100366 -2.571103 4.2386785 7.681378 1.0213611 1.5680146 -4.640113 -3.2578483 -2.024895 -5.7376657 2.476581 -5.497015 -0.26394138 8.607698 -5.6886234 2.2119336 6.5306883 2.6878645 0.95765805 4.414591 3.873932 1.9023241 -9.83776 0.23612915 -1.6697791 -2.0081308 -6.8238907 6.6484065 6.1716166 4.4902525 -3.5546455 -1.1567107 -3.703561 6.374937 2.7264178 -2.8104622 1.6584347 -3.7205777 8.040807 -3.1686804 -2.158387 0.2785138 3.045678 -0.5563375 -2.0218422 3.9299672 3.4787743 2.0476494 -1.9674395 -0.92148143 3.471344 -6.2336454 -9.465248 -2.7814913 1.3037251 1.684166 -0.8106252 -1.0947177 -0.058979437 1.0080132 -3.001774 -1.0861288 -8.147531 -2.9056585 2.3947272 -2.790499 0.4529673 2.0373147 2.6304493 10.92664 3.470275 0.83049834 2.6333363 2.8088677 1.7099162 -9.780198 7.523223 6.459174 -2.1825743 4.7920303 7.339919 -1.3342462 -10.869085 3.2694888 10.773938 0.87402445 -0.6071481 3.0394104 14.944425 9.620725 -6.879283 -3.197308 -5.8647285 5.0537543 6.04689 -14.574755 -3.6286938 1.1217028 -9.028802 -0.94764006 -0.89883035 -1.6911314 -17.388666 6.2709684 1.7680415 -2.2350984 6.130986 7.6877675 6.1676183 -6.434131 -7.2785373 3.723203 -0.2983926 -8.037116 2.812017 -2.8650074 6.686677 6.8104744 -6.3493724 -2.6347895 0.7084032 9.990142 2.8669572 1.4707484 -5.760952 -2.354081 8.39557 7.65805 -5.1216702 -2.9788802 0.7939353 -1.9684747 -9.4413595 -2.9356084 4.5692363 -0.90500414 -8.448368 6.256957 0.5338502 2.8027954 3.5048652 8.527647 2.568099 -1.7768166 -0.16377823 -0.18803501 9.337993 -0.012314541 1.8475041 3.4479477 -0.6347355 -4.6272984 1.7255096 6.5479918 -1.184461 -0.82263553 5.0687423 -4.632349 4.7529354 1.5210228 -1.9620845 3.7108192 0.11042754 -6.027847 3.873808 -0.084342316 1.8006719 1.7001222 2.9934545 1.0059936 -0.32905182 2.3600812 -3.7805672 3.7927017 -9.126136 2.1943104 0.7481015 0.41368368 -0.40599108 0.15712968 4.179767 3.5063577 -1.73141 -5.270366 2.729435 0.24626991 -0.1797933 -4.1516633 -3.506654 -7.2417974 -1.8472815 2.1069505 -2.4154887 -1.9178855 -0.3751353 -0.85460603 -0.36793014 1.4174068 -3.1977735 0.789264 3.6262324 2.0807035 -1.4530232 2.6859338 -0.4923522 -2.5105743 3.2257607 -2.861269 2.133266 -1.8119913 -0.78121275 -10.3584585 -4.648218 0.95671034 -2.0670118 6.3304234 3.9056878 4.8303447 2.3245387 -1.3043383 0.658488 -4.7720985 0.7066808 10.560387 2.3713856 1.3227614 1.3342535 7.114122 1.5179735 -2.9073825 -13.004576 4.1854057 -5.2465353 2.2316573 5.337512 -3.9357443 -1.1312597 2.514618 9.389745 3.6499953 6.308316 2.1747172 7.9169106 -0.30082256 -2.7594213 -9.51668 3.029252 1.2204326 3.1298406 5.5587378	Humulone is an optically active cyclic ketone consisting of 3,5,6-trihydroxycyclohexa-2,4-dien-1-one bearing two 3-methylbut-2-en-1-yl substituents at positions 4 and 6 as well as a 3-methylbutanoyl group at the 2-position. It has a role as an antibacterial drug, an antioxidant, a cyclooxygenase 2 inhibitor and a metabolite. It is a diketone, a triol, a cyclic ketone, an aromatic ketone and a tertiary alpha-hydroxy ketone.
440269	0.7871962 0.25339782 0.5613724 -0.69043124 -3.6806939 -1.9674884 0.37420872 1.3859046 -1.0873647 3.559157 1.0994929 -1.1261065 1.6478773 -0.2967607 -0.38674197 -1.3500613 4.1950383 -0.21921581 -3.986815 1.0604695 -1.7912588 -2.896741 0.4744647 -4.0553956 -2.4810348 -0.31975183 1.6553416 4.035081 -2.3356962 -2.5866385 -1.0009569 -0.83604634 1.0578742 4.274611 1.5015786 2.806254 1.5971922 2.0537114 0.16887085 3.9295783 -1.1682341 0.77038485 0.8194637 -1.2812741 -2.341328 0.6134169 1.70282 -0.19601738 -1.165449 1.5612445 2.5089037 0.68883383 1.9860436 1.4612626 1.9315709 2.8662236 0.63951087 -0.38012573 0.11867996 -1.4610418 1.6466421 -3.5523696 1.5511478 3.524341 -1.0659744 0.32394868 1.9265572 0.34447038 1.2506387 0.87261724 0.7291782 2.2304037 -3.8028517 1.0712291 -0.25387138 -0.6184689 -1.762282 -0.21203353 1.5330224 0.97422165 -1.1464347 -0.52940637 0.41371202 2.3465273 1.5524652 -2.0094671 0.2715795 1.60789 2.0585322 0.38449433 -0.56021196 -0.04608026 0.73514676 2.4140162 -0.37219352 1.9303468 1.9136308 0.23641327 -0.2579221 0.0015064776 1.387312 0.055824548 -0.8647549 -0.89166707 -1.1864115 -0.26292348 -2.2698612 1.8628483 0.70139086 3.263975 -1.1675521 -1.5332825 -3.2879872 -2.0260696 -0.75798804 0.55121213 0.41315442 1.9974164 0.52182174 1.656228 0.15995173 -0.2534138 -0.49342954 -1.462147 -0.6488373 -1.7285818 3.2102385 2.8434007 -0.300236 3.5112374 2.0865202 -0.600756 -3.9513993 1.878938 2.235077 0.62339175 0.35412884 1.7521989 4.90011 0.74457 -2.6741917 -0.51751703 -0.5433274 2.2283802 3.5410886 -5.530449 -2.2141442 2.1303031 -1.3600262 1.6331561 -0.56817484 -2.2624214 -3.4616575 1.7861251 0.5080121 0.50775456 1.6728742 1.8274391 3.0818458 -0.46198666 -2.881296 1.1348461 -1.6927611 -2.0185208 -1.4549648 -0.6719136 4.7744837 3.8186762 -3.0505621 -0.65821004 1.1597575 3.349637 1.3387471 1.1345972 0.5196257 -1.3292059 4.3173323 4.360662 -1.8918154 -1.2031591 2.5359304 -1.9069253 -2.5934455 1.2378544 0.9928118 -0.04772386 -2.6301622 1.2445723 0.13654822 0.47100803 2.1417997 1.9060764 1.8914795 -0.99017626 1.6613247 2.0040412 2.3879285 -0.49664766 0.58482736 0.33506516 -2.4890409 -0.9133183 1.0235986 2.2515845 -2.3777666 -0.37411922 1.1044642 -0.2406153 2.1275487 1.4531591 1.8230615 1.0798378 0.81238323 -0.30110332 2.6049044 1.0783318 -2.7706726 -0.2849717 2.8381107 0.8825933 0.4042482 0.68973863 -2.3444798 1.6789424 -4.4797964 -0.5598206 -0.68223417 2.5101519 -0.25333303 0.47006992 1.7084945 2.2587495 -1.1625731 -0.6602597 0.37545684 1.2045377 1.565502 -0.60338867 -1.7075512 -1.8072481 0.6223211 1.7276675 0.46915713 -0.39826152 0.29852477 -0.90563595 0.21342342 0.05882384 -2.4674773 -0.26504305 2.6371832 2.572541 0.35838902 1.4516909 -1.5120988 -0.6126989 1.0791848 -0.68321526 0.06530331 -0.20532069 0.085563 -0.39814088 -1.4491026 -1.9377034 -0.260244 -0.14587972 1.9371063 -0.5212899 1.9909139 -0.71893466 -0.12339911 -0.40968502 1.3638546 2.1198072 1.947586 -1.3121539 -2.5719306 0.53719586 -0.81583405 -0.3907169 -3.4600925 0.5036562 -1.4501681 -0.5934649 1.077884 -1.1264408 -0.19761315 -0.7427034 1.7656385 1.6623156 4.364257 -0.5410518 3.2318618 -2.4058595 -0.85260355 -3.5236886 0.569963 2.344403 2.8740385 1.0874728	3-hydroxy-3-methyl-2-oxopentanoic acid is a 3-hydroxylated derivative of 3-methyl-2-oxovaleric acid. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid, an oxo fatty acid, a hydroxy fatty acid and a tertiary alpha-hydroxy ketone. It derives from a valeric acid. It is a conjugate acid of a 3-hydroxy-3-methyl-2-oxopentanoate.
9954185	-2.4732435 7.962257 -2.2402744 -4.2500424 -0.75682515 -5.600871 -12.068582 -1.5262384 -3.0941746 4.5794916 10.672884 -7.40231 1.5846997 12.4156885 0.54527855 -1.3838643 5.8215747 -2.0819561 -15.521501 8.219327 -8.119843 -0.17708008 2.737967 -9.658417 -8.323564 -3.7404118 0.4510708 12.285338 -0.8342935 -3.3748138 -0.8530576 1.1161842 1.9457757 9.021616 2.748895 5.3117323 7.4314594 3.8495998 0.10961582 -2.2730176 -2.2634532 4.0086465 -3.108841 -6.955067 -5.5407953 -8.2901945 7.800025 -6.4779706 1.5470355 3.488734 10.415644 2.4023914 5.3250074 2.7886333 0.3993481 1.2518184 -0.3620748 -7.3675437 -7.005596 -4.0401955 -0.028802067 -3.1041415 -0.017207831 6.892697 -0.7272845 0.51217186 3.169311 0.90371835 4.6769085 4.4289103 -2.488062 6.97127 -6.7614646 1.6150973 -5.9461865 -0.17258207 -8.2337265 8.955425 9.056102 7.1549964 3.013058 -3.4407694 0.7074436 0.7586567 1.1889842 -4.48696 -0.38516635 0.20429704 14.0679455 -1.546963 -8.999686 -9.565783 4.1503563 2.9051251 0.6432482 2.7613287 5.0612473 -0.49010825 -3.4425545 2.5737996 2.6554809 -4.4709554 -3.2441785 -4.42129 -1.7174716 3.9022195 1.2405684 -3.660209 0.38681805 7.31213 -4.3810515 -5.5804577 -8.820324 -3.5790927 1.9368106 -3.4936285 -1.0004086 4.347157 1.0330856 3.6969135 7.257493 -5.421963 -5.8616138 -2.983228 6.715088 -10.690247 14.003723 7.51041 -0.2551806 5.9694376 9.009766 -4.4477234 -14.098546 8.812897 7.9732814 6.059166 -2.6730247 -3.1213977 5.933729 5.8504467 -4.5617557 0.28162405 -2.8177361 6.3686175 11.58763 -16.62276 -4.29585 5.5892277 -9.294472 3.3482609 4.757262 -5.9837337 -12.011682 6.8814993 -1.0230489 -0.46355987 4.189585 6.3454647 5.0006123 -8.942765 -4.327251 -1.5610026 -4.6357303 -3.2858272 2.1367707 -4.7657843 14.675181 5.774616 -6.124793 -1.6771364 0.487162 0.7400435 9.516017 0.29244572 6.5705714 -7.897944 9.582033 2.3315127 -4.2240934 -0.44131267 9.98274 0.93304247 -2.3736432 -3.1014237 8.604367 -0.47679415 -11.127475 5.9405036 1.8667176 3.3197455 10.259454 1.4439183 -0.001447022 -8.677608 -1.0369712 -3.5714784 3.0469353 -3.0522976 -0.6536273 3.2703424 1.2313249 -2.5443842 1.8039633 5.771492 -1.0301958 2.502804 -1.8454984 -2.790677 8.965032 4.302944 -4.098835 5.4062634 2.7545328 4.371736 6.162691 5.9576483 -4.5739493 7.488586 -1.4565096 -0.6728752 5.503104 -9.821356 -8.798932 -3.405004 -12.072594 1.0055803 6.8359437 -1.3438698 2.8160803 -1.8838183 5.433393 16.300182 0.31608638 -7.525758 0.22841844 4.218187 -0.98711574 1.6363349 1.1178347 -0.6499426 1.523059 -0.85262144 -0.7183527 1.7733477 -0.048859548 -1.2906518 5.451338 2.170996 -6.2286425 1.7007867 1.1633873 7.361117 10.189363 -3.1984532 -8.22347 1.7172725 2.5219119 -7.6387105 2.3389895 -4.6683626 -2.9825397 -1.4624515 -7.09533 2.469877 -4.5143113 -1.5110813 -2.1358938 2.0360417 0.5688513 2.5099015 2.9894462 -3.4104972 6.3126497 7.5535808 16.377197 -6.3411026 4.424144 2.165829 0.61499953 -2.0434186 -12.208303 -3.06943 -11.735063 8.369586 6.20664 -0.16166045 3.1581903 -6.064546 2.02424 -1.082665 5.5518703 4.4083576 9.0774975 -6.840213 3.6995192 -8.385449 -1.3710871 7.5319476 -0.008695152 7.2472696	Fluacrypyrim is a member of pyrimidines, an organofluorine acaricide, a methyl ester, an enoate ester and an enol ether. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor.
6992131	2.3081362 1.2240152 -1.6059 -0.2598375 -1.8352038 -2.96106 -1.9842569 1.1351566 1.80208 4.3060617 6.0514784 -3.772235 -2.1606376 5.159383 1.7299291 -2.8743968 4.9586215 -0.9880602 -5.7600846 2.5932567 -3.6147075 -5.2871466 -3.6867893 0.023797058 -2.3458757 -0.09267782 0.374521 6.149221 -3.6476462 -3.3351128 -1.3691772 -0.6146875 -1.5616724 4.715521 3.7713637 0.9781372 -1.8888241 3.4218166 -3.889488 -0.99871796 -1.7307874 1.0841277 7.0938897 -0.12154673 -2.8888166 -0.29643232 2.4585545 -1.4399121 -2.6858912 2.36731 3.0669775 -1.5266073 3.526322 2.1506495 -1.5162656 5.385435 -1.8416018 2.7780468 -1.7667049 -1.343734 4.453356 -1.2374638 -2.1570122 4.1519785 -3.3572266 -1.7819031 2.025541 3.2622652 0.72584176 -1.0866246 -1.365912 -0.92660916 -2.301396 -1.1280715 1.783325 -3.6560123 -1.2489548 6.015332 4.6053543 5.056292 0.2157804 -1.8791616 -1.7570518 4.9212685 -0.17536002 -2.6197057 -1.5040972 -0.96987295 6.5510283 -1.9833412 2.3512795 -0.31863317 -4.131127 1.5703936 -1.9264133 3.7597752 2.2046263 0.1576834 -3.5888126 0.88388896 -2.5267854 -3.8389308 -4.6227026 1.9445724 2.731029 2.6498451 -3.6264067 -5.756564 -1.2315104 4.076505 -7.9417086 2.2380416 2.4129736 -2.2926848 4.242706 -1.0247121 0.46885532 -1.7093567 0.4566164 7.2826796 3.12651 1.3344207 -3.4732919 -3.0885491 5.10404 -4.7575564 5.881216 -0.0069755465 -0.012102187 5.015236 2.205611 -0.9990432 -2.761532 1.671003 3.8692625 0.47662687 5.077689 1.2517891 3.7541568 4.973281 -3.8404465 -0.45921382 0.14906722 1.4100915 2.6180038 -0.805899 -5.7268744 4.0248437 -0.4360069 -1.485712 -0.5838116 -2.7013416 -1.5442817 -1.0120107 1.969363 -1.1554153 1.6957197 0.49062225 2.6028655 -1.1586536 -1.9429286 1.026856 -5.029854 0.19621573 -3.917745 -1.1489785 4.541893 0.9375966 -4.669362 -2.42698 2.2564936 3.0387535 0.97008294 0.039813966 -1.6976674 -0.49291146 1.4453835 5.5991426 -1.0465229 0.69060355 -1.415078 4.898242 -4.217024 0.25410834 1.8290392 1.6269385 -2.0613747 2.3117557 1.818241 1.5879464 4.565578 4.647963 2.6226063 -1.6682637 0.772066 -0.27035525 5.117209 0.70352995 0.051002577 0.64948946 -0.25331622 -2.7370777 4.236937 5.934404 2.2525926 3.3638353 2.1194727 -0.20232685 2.2979689 4.0159154 -1.6432049 -0.12168452 -2.7890227 -2.560399 2.6603317 -0.25010505 0.41135246 -3.0279756 -2.4098315 1.0005854 0.9228494 -3.0846655 -3.2524295 0.23844469 -0.5592678 -5.8295155 0.27505285 1.3254592 1.0973659 2.6368318 0.088997915 2.7438295 1.4818146 0.4004485 0.14302506 1.4639024 2.427664 -0.027560554 -1.7670631 -4.980901 -1.2156512 -1.3998368 -3.20053 0.9215158 -3.6823356 -0.24757802 2.9407568 2.1897821 -1.6776212 -2.5695112 0.98014617 1.801759 -0.21059075 -0.24904695 -2.555084 1.8226023 2.47618 -2.0286112 1.2645772 -1.113594 -1.0187596 -0.46675524 -1.9418714 1.6931903 -2.5225055 -3.890145 0.7974516 0.36650044 2.5429835 0.5423341 1.5842978 -1.9816142 -1.076437 7.7860155 4.757477 -0.37577668 0.5253394 0.1686314 -0.038495094 -4.3998957 -6.6469364 -3.15148 -2.0720649 1.8338598 4.0287676 -4.6731267 -2.820492 0.8420115 7.33736 3.3500135 5.4587975 -2.208775 7.7900605 0.99022424 -2.1921625 -5.558824 0.6227361 -1.0445018 3.0430217 3.4518878	(R)-camphorsulfonate is the R enantiomer of camphorsulfonate. It is a conjugate base of a (R)-camphorsulfonic acid. It is an enantiomer of a (S)-camphorsulfonate.
456255	-2.7942626 6.338015 -5.150958 -3.8528697 -0.5122023 -8.472816 -8.744461 2.076881 -3.1931272 4.3043427 4.337471 -8.2327175 0.45136452 7.5457807 0.8431055 -3.51704 2.3922067 0.76750726 -7.8165617 8.167441 -4.462626 -3.1922743 -6.9090776 -8.072301 -3.4643738 0.427968 0.91163164 4.950508 -3.7394054 -9.085028 -0.010989226 -1.2399129 2.368344 9.509924 3.6653752 6.0301466 0.8552775 0.37343052 -0.4530368 2.795112 -4.828506 4.406072 4.438579 4.2982483 -7.60408 -0.7611515 10.40544 -4.950687 -3.2947354 -1.0499281 10.409184 -0.116538405 3.8476708 3.8392415 0.5305195 -1.3377447 1.5335164 -2.095115 -3.2982526 -2.578161 0.12666461 -7.4341574 0.36077845 8.789424 -5.902774 2.799647 -0.38966146 1.8282753 -6.342363 5.123275 0.88180673 5.216287 -8.344546 -4.2544956 -5.031187 -1.9865247 -9.870146 3.7699687 7.3117337 8.737379 -1.5654899 -5.000427 2.6166008 6.796007 -1.4522002 0.49763483 5.0728307 3.2351654 12.724817 -5.968777 -8.733844 -4.8582864 0.809463 6.288999 -5.209164 3.9154768 1.7762856 -2.6257238 -6.1169624 1.9656632 2.897125 -5.69174 -8.270622 -2.7471232 4.5032887 -2.4214983 -0.6863364 -1.1098036 -4.78967 8.596529 -0.7151918 -4.517445 -10.744974 -5.994666 6.4362373 -5.2261715 4.0009313 4.768297 4.7764726 7.7108917 1.4378814 -4.196091 -7.642225 -0.61832654 10.008317 -7.5574613 15.016492 6.8308716 0.044555187 4.5431685 7.6469626 3.9649239 -13.54514 8.189021 14.043945 0.06637103 0.15528366 -3.1339498 8.448994 7.28692 -2.0912664 -0.2659344 0.82634723 4.95161 14.029858 -7.080497 -4.8229003 10.28791 -8.293539 1.1898862 8.953738 -4.8155503 -12.014643 2.0302637 -1.2562718 -4.731879 6.0140405 4.136079 5.023741 -11.711422 -6.946954 -0.5904931 -13.777489 -1.0450872 1.546476 -10.0301895 19.448692 6.027841 -2.861759 -3.1064198 -1.8194423 -4.293369 14.398143 1.5752475 2.8179216 -3.4887586 9.217507 7.366873 -5.530687 2.970793 5.8487625 -1.7803693 -3.9216826 -4.1271086 4.748342 -2.7951777 -5.3797746 5.217361 -1.2512902 -0.44369364 15.51312 -1.2556973 2.1719038 -5.355825 -4.5955944 -0.15368819 0.35015595 0.06088669 1.9417464 -1.335536 1.0001558 -11.350236 0.7363435 5.482324 -0.32525292 2.1248145 5.7580495 -5.7881627 8.223852 2.9868538 6.1034207 4.9559197 6.5151176 10.188724 5.7292943 8.321022 -5.0981946 3.5320992 -0.9089074 -2.027481 5.0865006 -8.62975 -6.631899 -2.2185097 -14.802787 -2.0917587 6.4502215 -4.9764905 -4.605081 -1.9575782 3.0356758 8.05564 -0.73041666 -4.599812 0.6806685 3.3455622 -0.6872398 -0.36919582 1.9931066 -0.27798197 1.3059533 -8.354512 -5.0369034 -1.7790098 0.8300386 -4.4193144 6.7946377 0.57154644 -5.295894 -0.12207626 8.597423 8.849165 1.9559625 -1.9013392 -5.750555 3.3083544 8.415936 -6.2215786 1.3662388 -8.218542 -0.9237392 -6.0482283 -10.7514515 0.545095 -5.5479774 -1.9322428 1.4702001 5.9669094 6.4647574 4.5877733 0.9022696 -0.19289571 5.188703 11.804385 12.246643 -5.222079 1.558523 -0.16104963 -6.075593 -4.954208 -5.9113913 -3.8148634 -2.9547772 6.3123164 4.896952 -1.6676835 3.8670313 1.7285781 2.075846 -2.0095727 7.827526 -1.0325782 7.758421 -2.805059 3.4057944 -11.408025 1.7093483 5.197631 2.876679 4.289551	Cefamandole is a cephalosporin compound having (R)-mandelamido and N-methylthiotetrazole side-groups. It has a role as an antibacterial drug. It is a cephalosporin and a semisynthetic derivative. It is a conjugate acid of a cefamandole(1-).
12138593	-0.5858622 2.8737967 -0.3312728 -1.4881393 -0.889435 -3.8056238 1.4306653 1.5662658 0.4792283 1.305417 2.5124853 -1.8906252 -0.58589464 0.6686265 -0.12427187 -0.9791718 0.44628108 -1.1804955 -4.6681986 2.9828694 -2.9558444 -3.525486 -3.1337283 -1.1824387 -2.4508438 -0.31237236 1.115664 2.097255 -0.65039593 -2.1071832 0.38652757 -0.5843038 0.7532526 2.371481 2.9419324 2.1575208 0.41767815 1.5642438 0.19954482 0.6086911 -0.6808305 1.5421045 -1.7177777 -1.3092889 -3.1552126 0.55183625 1.3766531 0.45195615 -0.20266536 1.5906339 3.1674242 -0.4167474 1.2759492 1.9970053 3.3628724 -0.56558394 0.9772564 0.5573098 -1.544554 -1.9885653 0.9969405 -1.6108527 3.4235382 3.1232085 -2.2918122 1.9114362 1.5870587 0.9405998 0.93846166 0.33835295 0.28008127 2.4750197 -5.516013 0.32678092 -0.655517 -0.24342683 -3.665322 0.74082327 0.87160647 1.778228 -1.9479709 -1.4564524 -1.419798 1.315499 0.6480634 -1.7511196 2.0036118 0.7510063 3.0433786 -0.23840134 -1.3374088 -0.07895676 0.38022056 1.671805 -1.2281973 0.9546909 3.0316536 -0.23246363 0.46055514 -0.18224277 2.723202 0.9268687 -2.481528 -1.3700757 -0.61042243 -1.7837493 -1.4541867 0.1655578 0.8245692 3.2231047 -3.032574 -2.017893 -2.1842387 0.33236122 1.8189652 -1.2090008 -0.17595431 1.1971214 0.9479328 2.161033 1.4765767 0.5910814 -3.6206815 0.15521988 1.3468301 -2.7588143 5.047013 3.704927 -0.67674327 2.7459693 2.586172 1.8401136 -4.6552525 3.5070739 3.563294 -0.8062183 1.2681853 -0.19016743 5.989091 2.1849954 -0.40911278 -0.7659149 -0.583886 2.4543407 4.1796336 -5.319461 -0.99845433 3.7957795 -3.246996 0.42447728 1.3308065 -0.06828433 -4.995698 1.4881382 0.21825604 0.071888134 3.2141972 2.463368 3.792667 -2.0131924 -2.7907655 0.3192478 -3.4015117 -1.5626695 0.6447325 -2.05756 4.74751 1.5766953 -3.1036048 -0.31081814 1.0227525 3.6235228 2.1571577 0.025017932 -0.9203959 -1.8444446 5.4844704 4.048374 -0.80476844 -2.225155 -0.2069983 -0.4097617 -1.6926663 1.3375294 1.8931075 0.58465964 -0.32129943 0.37039796 0.8688714 0.24873438 2.7150815 3.1732836 1.7921559 -2.1639712 -0.18847863 1.0389051 2.1712658 0.38519174 -0.6548365 -0.22782254 -2.300314 -1.3207977 2.1808417 2.805071 0.21376148 0.7208288 1.1331964 1.0109851 1.9500414 2.4787233 0.8456526 -0.0299635 -0.5949656 -0.053232387 0.20863362 1.8802155 -1.5669209 1.2754437 2.6821392 0.75862277 -1.3760718 0.28378564 -1.4103085 1.8169981 -2.031472 -0.7221144 -1.0577247 1.492104 -1.9005846 0.9412931 0.07156809 1.6899657 -2.474453 -0.07346842 0.39146817 0.14836922 1.0360625 -1.075701 -1.7534044 -0.8796114 1.1796417 1.3889526 0.2906614 -1.2563502 2.0823307 -0.9186535 -1.1004367 -0.50703865 -0.5189173 -0.06481396 1.8686239 0.7952353 0.7288487 1.4329863 -0.26153988 0.34906712 0.8886511 -1.9383328 0.32907632 0.95217437 -0.12202057 -1.3916711 -0.98115146 -0.08987382 0.7772233 0.017345443 1.5229363 0.53178763 1.8788471 -1.9578145 -0.047989145 0.43311825 1.6094307 -0.5607964 2.8442597 0.9235593 -0.16977906 -1.2136488 -0.0109907985 0.68037325 -0.7944975 -0.13717037 -1.0334078 0.8542062 2.400496 -2.2161179 0.52579075 0.0030073375 1.3737396 -0.23799233 3.1177697 -2.2820342 2.329872 -2.6651666 -0.9125979 -3.4462113 -1.8906387 1.2673225 2.3717797 1.3066444	[(S)-1-acetamidoethyl]phosphonic acid is a member of the class of acetamides obtained by formal condensation of acetic acid with the amino group of (S)-(1-aminoethyl)phosphonic acid. It is a member of acetamides and a member of phosphonic acids. It derives from a (S)-(1-aminoethyl)phosphonic acid. It is a conjugate acid of a [(S)-1-acetamidoethyl]phosphonate(1-).
56955921	-0.9083905 2.157831 -0.7025196 -0.1247477 -0.8527788 -2.6497629 -1.8577725 0.66196615 -2.338984 2.845013 4.774738 -2.953755 1.9068267 1.4740357 2.8185112 -2.9350362 0.3455963 -0.9923888 -5.7439666 2.8780124 -2.4929442 -0.48411298 -1.5458775 -1.6300247 -1.3781456 -0.68526495 -2.0941994 1.176713 -1.3142666 -3.6066484 -1.868582 -0.90430063 1.8336697 2.1737578 0.7968943 1.1396397 0.19304642 1.123854 3.1202834 0.9700448 -1.885655 0.038168825 -0.36265263 -0.57204884 -0.9968103 0.21994087 5.208329 -3.640949 -4.346057 -1.029452 5.979356 -0.28926766 1.8571537 2.792584 0.30867743 1.181623 -1.9836031 -1.4611144 -3.1208403 -0.55853045 1.3569642 -0.63561416 -0.2204694 0.32377386 -0.92555815 3.1847887 0.05093825 0.46806663 -2.346058 1.9229248 0.20751905 1.208596 -2.8464453 0.2648292 -2.313566 -1.328467 -1.7791826 0.019625515 2.9609802 3.4754453 0.6978647 -2.164195 -1.6826092 2.2602048 -1.9436305 -2.3253438 1.0962387 -0.7814357 3.2251794 2.0215976 -0.3311937 -4.2164574 -1.2720917 0.8129661 -0.15042643 0.775694 3.3403325 -1.8756806 -3.1800318 0.857003 1.2754934 -0.42094323 -2.4410038 -0.20900497 1.2084991 -0.19453953 1.523241 -0.8325354 1.6379285 1.378588 -2.9009306 0.12089145 -0.70035917 -1.3737075 2.2710595 0.328741 0.62162316 -1.7888298 0.86590385 2.098747 1.2336626 -2.1120257 -2.7047794 -1.6556904 3.175567 -2.555014 2.1735702 2.3579566 0.7939128 1.0799338 1.3219147 -0.7305255 -2.4395232 0.098521456 1.3979013 0.3158082 0.71765876 -4.5525174 1.0296758 0.83659786 -1.2380159 1.4545537 2.5036821 2.0297544 6.52345 -2.027818 -2.0661023 2.3434212 -2.0304444 -0.24964714 3.6359544 -3.4295597 -4.465009 0.607889 0.10810223 1.2907043 1.0557094 -0.058007002 -1.2235099 -1.1342893 0.8863454 0.4726481 -1.8132315 1.9436771 3.6917043 -2.610966 6.170813 2.4552193 -2.0758457 -2.5585294 -0.18549219 -0.3437785 3.2127457 -1.4345245 2.862768 -1.8604935 4.657726 -0.037424847 -2.794465 -1.6660182 2.0434344 0.84571016 -1.9393687 -2.4305556 0.43345374 1.1642581 -5.6383734 1.4772848 0.81711894 -0.42303336 4.956022 1.1411936 -0.1309393 -1.0775218 -3.2612228 -0.57892746 3.5149274 -0.5762289 1.2407954 -1.1497794 -0.11529773 -5.126046 2.9905746 2.7547219 0.3452386 -0.95158684 0.3485993 -0.4913536 4.1375155 2.895082 -2.500747 5.7120056 0.8718803 1.3932627 3.9422452 0.6275703 -3.1141706 4.0077744 1.7611744 -0.18696028 2.2706563 -5.3239517 -1.1336738 -1.3875381 -3.4668536 -0.43377554 4.236714 -2.9125695 1.3352215 -0.2290493 0.79049647 6.737169 0.971942 0.52883935 -0.3203887 -0.12892754 -4.237683 0.2606433 0.7395749 -0.8704636 1.7174976 -4.3369703 -1.6452394 0.4155443 -1.6591598 -1.7169179 3.0904808 -0.67100966 -4.1251574 2.2586513 -0.8845597 3.6778586 4.917898 1.9700601 -1.4482623 0.9835051 1.4626426 -3.5502157 1.5435548 -2.782338 -0.7529908 -0.9660363 -3.169297 0.09310033 -2.0433805 -2.6162868 0.17533875 2.515345 2.6846092 1.9906456 1.8590536 0.019998387 1.4294504 6.698459 5.5313096 -3.1310534 3.9090836 5.309402 0.97997576 -0.682293 -2.9650252 -5.5383716 -6.0359406 3.4140546 5.0820155 -2.0180507 1.265959 0.9347496 1.4321568 1.6058124 4.7485023 0.5303056 2.7519102 -2.0586724 2.3378122 -1.6210752 -0.634621 2.1858697 3.4517314 0.467753	(2-diazoniophenyl)arsonate is the aromatic diazonium ion that is diazotised 2-aminophenylarsonic acid. It has a role as a hapten. It derives from a phenylarsonate(1-).
57339314	-0.95185924 5.192787 3.3475218 -0.7951455 0.6766269 -14.824583 0.20078121 -0.3343815 6.6359544 4.5192165 1.7080606 -4.5575247 -8.612463 4.99193 4.035484 -0.3724612 2.6360347 -4.658547 -15.750114 8.511348 -7.3001723 -10.156778 -8.986863 -3.262707 -5.739097 4.3603806 1.3296003 4.1965156 2.0393846 -3.0515084 2.0940573 -2.2460074 1.3400356 7.4268293 14.909399 -1.7097589 -4.3930783 7.1274266 0.9652464 -1.4656919 -9.120843 -1.4524906 -1.62531 1.7351406 -1.6460308 0.79977304 0.58583903 4.8051333 -1.1288128 16.305067 7.170165 -4.315444 9.058628 0.09338512 10.838169 -0.68283045 -4.57264 6.2224336 -4.758736 -0.5317435 3.5237796 -5.091599 -0.47920972 5.1788793 -5.1757975 -1.5710969 1.5051453 3.7764757 -0.93340147 -5.627442 -0.43972906 3.7009912 -6.7990837 1.7978655 0.099459365 -5.0282125 -13.091384 8.121615 -0.3661172 2.8161075 -7.0884805 -5.9507294 -2.6958776 3.4637673 3.0367846 -3.5779967 8.608475 0.83662146 5.288544 -0.94992965 1.3515583 0.7153891 -1.3822523 1.128128 -4.0499945 -2.9873009 4.141106 2.5209525 0.33698887 -5.463827 7.1032033 -0.8199363 -10.517189 -0.42866334 10.398947 1.975698 -0.36636293 0.03480924 0.8748279 2.2815254 -6.188482 3.2098138 4.450087 0.672958 14.059157 -8.591415 -1.7644732 2.3721378 9.891715 4.7566667 8.88619 2.2161682 -10.7605295 -2.287443 4.823821 -14.191466 12.580292 5.1596756 -9.967978 3.797343 0.7853191 4.2001243 -8.577269 10.451211 15.106193 3.3324506 6.801169 -3.6862361 9.924927 9.576966 -5.338369 -0.52040756 4.153542 3.9429467 14.812967 -1.681139 -3.6662278 12.012089 -9.497192 2.2420807 7.357304 5.391872 -8.308546 -0.10154289 0.34661943 4.3840613 15.084972 6.2301555 11.875208 -2.6994681 -12.731875 1.0613863 -5.397779 0.6682381 3.7404609 -3.7767618 18.782125 5.00452 -9.670529 0.6564401 4.97419 8.15871 4.9676 -3.0508316 -1.248316 0.3117069 7.5266514 8.434235 0.18613821 -1.7218695 -7.758614 3.0281997 -6.0541215 -0.8813513 0.22064449 -5.5103703 2.5863483 -7.4249635 4.775613 0.71867764 3.992914 6.056604 0.24209243 5.490889 -3.0846868 6.5018106 0.46060848 0.053691655 2.6394274 3.9947114 0.4813246 -0.48439628 5.056474 8.759018 4.7093797 -0.20969656 -1.3802519 0.9936621 -0.2801131 6.9328365 1.6649121 -1.6392126 -5.9328356 -2.9983232 -4.693617 5.3737626 -0.35069704 0.84225845 2.584008 -6.211096 -1.5182599 -1.8637129 1.908419 6.964576 -2.1625998 -9.201848 -9.463584 0.18193087 1.0523543 4.6345153 -0.30501157 1.1622424 2.2129223 4.3783565 -0.37889975 -0.2259512 7.909695 -0.27800083 -7.316092 -2.1304314 -2.0050995 -2.6349924 -1.7372103 -1.579266 4.947158 0.5132434 -2.3647437 -3.7122557 -3.6529777 -1.899185 2.9874713 1.3861283 -4.311975 6.626038 7.261475 7.0794253 -0.48837 -15.265452 -1.9674144 5.1002917 -5.0914907 -2.4123795 1.8375307 -2.5389788 1.6841418 -2.688837 5.7228613 3.7550442 8.355464 1.0288222 -0.3257944 0.47160774 -0.35231826 -1.1066167 11.335186 7.6902547 0.85157895 -6.2655473 3.620532 3.4931586 1.8948561 -3.4432309 0.15071861 0.3124395 7.602366 -8.931429 -6.141619 -3.0058434 9.115019 3.626654 1.5783828 -6.118505 12.299089 -2.1424913 1.2255795 -12.280176 -1.6857164 -4.557622 6.4352856 2.2013679	Paromamine(3+) is an ammonium ion resulting from the protonation of all three amino groups of paromamine. The major species at pH 7.3. It is a conjugate acid of a paromamine.
4048638	-2.0795197 1.5324304 0.3751513 -1.0200078 2.754366 -4.3196955 -3.172099 2.407634 -1.7506528 1.1672157 2.8224442 -3.3069165 2.08157 4.917745 3.329364 -0.84652334 1.2583966 2.3481433 -5.195363 2.4567182 -3.412091 -2.529041 -0.76668775 -4.5483418 0.7907208 0.57218945 -0.31479156 4.182279 -2.7853336 -1.0095384 -1.7497861 -2.1833107 1.829833 0.91810054 0.78816736 2.0109963 0.7914781 2.9481344 -0.5218704 0.09174468 -0.54228085 -2.056698 0.33959264 -2.6299808 -0.811236 -0.84234303 4.6682086 -0.15602486 -0.0056202784 3.7290077 3.3333519 0.24632129 3.0325844 1.9062098 -1.2777963 -2.237446 -2.20996 -3.5194204 -2.5551891 -0.5273927 -2.5159297 -0.16380598 0.03558498 0.46722364 -0.38726032 0.786983 -2.2582815 -0.35950464 -0.00014854968 0.75674134 0.40536237 2.0087647 -0.32954645 -0.31663376 -1.4095266 -0.84163606 -3.481371 3.593367 3.4493105 5.6298985 1.3474663 -1.0966911 0.62321544 0.6901813 -1.566629 -0.09873286 3.232145 -0.5824068 3.6294024 -0.13944478 -0.3564076 -0.5650578 -0.7222391 -0.5039529 -0.5231022 0.07455939 -0.60205644 0.8504686 -4.640849 -0.6284945 -1.351586 -1.2621863 -4.283772 -2.3600302 3.2356694 -0.0953591 2.585582 -4.0656238 1.2556894 0.7079255 -1.0210835 -3.8805065 -2.4900498 0.23819359 5.424933 -3.3462992 3.8491325 -0.9662522 1.7865198 4.7049804 3.1635003 -0.5060081 -4.9870896 -0.7977809 4.706201 -5.078208 2.7276835 3.548159 0.9461495 2.3660603 4.7293353 -0.47935417 -4.212798 0.19629218 5.220738 2.4381168 -0.6583489 -3.6462715 3.388825 5.1023083 -3.3140042 -0.111647084 0.86951745 3.7263732 6.112768 -3.8249826 0.23174265 1.028562 -5.543339 2.7907124 4.9602156 0.17034641 -8.952078 -0.2426948 -1.2721916 0.67816335 4.3467875 0.40070236 1.7254571 -4.471737 -1.0526397 1.300052 -1.2875593 -3.9917254 4.3301044 -3.4584155 3.6665561 1.9554044 -1.5774581 -0.5352141 -1.0470651 1.0545989 3.0512533 -2.0881813 2.242484 -2.2767978 2.169739 0.05556488 -2.3846405 -1.7138724 6.0968137 -0.6946801 -2.410826 -1.8433305 4.093253 -1.8793381 -3.8273287 1.9702893 -0.1374766 1.3297222 6.199479 1.4282339 -1.5155597 -0.27785063 -5.2478614 0.86895114 1.6182464 -0.20683461 -0.3851702 -1.3081441 -0.03338752 -6.38955 2.7228565 0.438876 -1.3008016 0.099106684 0.14541206 -0.353114 3.6718411 2.6670003 -1.677714 4.8501134 0.83483803 -1.5954018 2.678638 -0.15432388 -2.220493 1.7920852 -0.4089697 -2.9044113 0.7728329 -3.260833 -3.0134032 -1.3150955 -5.323363 -0.3888586 1.7707137 -2.4820426 0.6422552 -2.1157677 -0.06725299 3.8852642 1.3539068 -1.120257 -1.1462767 -0.45269895 1.0919244 0.66875273 1.752252 0.9526905 2.3281438 -2.7187524 -2.0124493 -1.0135707 1.1005567 -2.1369581 0.52181536 1.1659257 -1.8998127 3.3503013 1.6977122 3.2700305 0.9218056 0.58976454 -3.157274 -0.80239815 2.0787568 -6.3650002 1.223787 -3.38093 0.501705 -1.7042465 -3.481077 1.4830661 -3.7776022 -0.16645473 0.48490137 0.51206577 1.5411773 2.2366278 0.569601 -0.03884693 -0.04043928 5.6440163 6.470613 -2.395805 3.2432096 2.0596762 -0.47079638 -1.5319066 -2.265203 -5.3797846 -4.8307853 2.6950867 3.7616394 -3.7844088 2.0346673 0.07573186 4.335548 -0.48420197 2.0086253 1.4421488 3.9638903 -2.0581594 1.2613413 -1.920897 0.72241 -1.1891192 1.877665 1.9184822	Serotonin(1+) is an ammonium ion that is the conjugate acid of serotonin; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a serotonin.
16069985	2.0190215 12.772465 -1.3514918 0.19429246 1.0604417 -18.299774 2.5663157 6.992029 13.308489 4.0355554 4.667931 -7.6341734 -5.285786 14.018927 3.1632504 -1.4463977 8.283775 -3.9549706 -26.362913 13.652742 -8.718856 -16.594624 -12.9490795 -4.6959662 -10.096526 0.2304634 0.56789696 11.106557 -1.1499981 -9.79653 0.9144007 0.09155729 4.3725133 10.160779 16.915827 3.3808875 0.58691764 10.047912 -2.0717099 -3.270805 -7.192963 7.4517517 -0.6143664 -5.441687 -8.4539385 0.44670984 3.094739 2.901356 1.8177155 10.656998 11.937617 -5.9115057 8.207667 5.5997 13.434579 -4.314085 -3.7763216 1.6529622 -8.130904 -3.934551 3.8355982 -3.8663902 5.3375583 9.345246 -7.681913 1.3579868 3.1771579 5.7772512 4.2892084 -4.4033155 2.528491 5.2505207 -15.9984255 4.684648 0.027327932 -3.4387908 -17.946087 11.242305 4.953596 5.5963078 -9.078338 -9.425844 -0.676841 4.7887664 -0.36986625 -3.733829 11.64784 2.493006 10.266251 -7.5735707 -4.0899396 0.6237539 3.2096734 3.8472776 -6.529189 1.1578183 11.2432 -0.9832964 3.520183 -3.426184 7.316536 -0.12136379 -15.222926 -2.2077396 8.383243 0.620249 0.33759648 -3.7048242 1.6853305 11.59018 -11.015002 0.004165411 -0.32652536 -0.6714849 14.714643 -6.8275027 -1.0061482 2.0883052 10.459352 7.2275605 10.247674 1.6651239 -17.784557 -3.5975704 9.309907 -18.309853 20.454556 8.84532 -6.8673286 12.761205 4.845582 4.937438 -18.608644 16.633282 24.080627 1.9390278 11.162434 0.15880662 17.18137 18.070269 -1.3382516 -3.1244922 -0.6418754 7.1690154 22.418314 -8.377574 -5.846473 20.808533 -14.633639 1.477236 10.686722 4.1708236 -20.59377 1.5285182 -1.7110331 4.060051 18.599464 12.437425 15.670935 -8.317469 -14.6803055 0.4666344 -19.62099 -1.4605253 4.223057 -8.199454 26.224293 9.401801 -13.434989 -3.2937796 8.461051 9.82502 10.6371765 -3.416767 -2.2293193 -3.631876 17.269793 11.666148 3.0219772 3.7494192 -6.4596667 1.2549268 -7.2913675 0.059792634 5.391254 -4.09513 0.40826076 -4.565244 1.7072759 -3.267394 9.480845 7.171483 3.87587 -0.2758767 -2.2916756 7.4874024 2.3561697 -3.2693183 -3.4124923 1.8994937 -3.7372916 -6.04024 7.4518814 12.75591 6.992737 4.2703857 0.44834748 -3.676113 4.4525185 9.472941 5.3521657 0.69794166 -5.6484556 2.9850094 -3.0523605 7.2715883 -0.35289538 4.471838 4.692589 -4.686394 -4.730233 -6.79699 -4.77589 5.9296966 -7.087904 -10.697961 -7.348611 -0.5360859 2.8564858 -1.524811 0.7501638 6.241526 0.33619538 1.4340205 -5.079497 -0.43239045 10.187218 -1.5235759 -8.505731 -6.493557 0.6569245 -4.349855 -4.761295 -3.1875226 8.079545 -1.4771034 2.6313143 -4.862308 -2.1288445 -2.8545616 6.3044815 5.707534 -0.3073451 3.9010663 2.070258 8.912886 0.2888651 -15.343436 -4.717911 1.8351626 -5.396956 -3.8540623 -3.4180155 0.12635316 0.55429566 -3.5723772 5.1300426 1.724007 5.412222 -2.1647804 2.564043 2.2601924 4.575542 -4.2378845 14.882624 8.8193035 -0.29899123 -9.351724 3.0011103 4.410816 0.34532547 -6.43678 -2.8773186 2.1757472 6.777069 -12.401821 -3.9690442 -4.666137 9.79311 0.25472373 2.5158408 -9.381096 17.460543 -6.408423 0.98611224 -13.731519 -5.484347 0.062200963 4.743956 6.2083545	DTDP-4-acetamido-4,6-dideoxy-D-glucose is a dTDP-sugar having 4-acetamido-4,6-dideoxy-D-glucose as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-).
11699609	9.6914835 9.107791 1.4841055 -12.002237 -4.6890883 -5.312666 -10.436159 5.4107137 -10.303028 11.16013 19.105177 -11.690858 9.174453 6.6033034 3.249768 -8.867731 9.387636 5.420065 -16.46766 1.2020222 -2.8046794 -7.9919486 -3.0055401 -15.236131 -9.205847 5.87081 5.9473977 23.175749 -7.6880035 -12.115048 0.15573443 -2.616232 -2.9814377 7.651155 18.426165 7.9659686 -0.04897678 11.269467 -0.8479046 5.944182 0.23354053 -6.672496 4.704311 -7.6176043 -8.588759 3.4165862 -1.2975712 0.058212172 -1.9098573 3.746009 13.055454 1.6797245 5.3930955 7.8625245 3.2130477 -3.9602833 -2.2128406 1.3185254 0.7910756 -4.2902384 3.2575269 -9.787435 -3.0153618 17.994457 2.518114 3.1627424 1.5950108 0.7358438 8.31162 -8.813764 5.197504 -1.6390531 -13.334327 2.1968267 -3.2977784 -1.0711726 -7.6194777 13.820412 7.9591403 5.1692634 -9.426245 -1.5162065 -0.05646293 14.204878 2.486109 -1.7590344 -2.5013986 -3.2689326 18.94376 -9.875769 3.1366985 4.558552 9.630615 1.5570259 -0.85550576 1.7745143 2.4725473 -0.00507576 1.3869631 5.9310007 7.9670215 -5.076438 -9.208534 -1.4209547 -8.534721 9.334841 -1.3340025 -4.189739 4.9780083 10.564365 -6.859804 7.764782 -15.146502 -8.391501 1.9251739 -4.3985634 -5.761798 7.213667 8.858945 17.515358 15.232598 1.8670237 3.9404244 -0.5381001 9.832817 -25.135798 13.345194 12.822434 -1.1085958 13.230547 11.038083 -7.7291813 -12.928652 6.2644014 12.2054825 -2.2009628 3.6787698 2.3629289 21.754341 9.957319 -7.3908696 1.6655958 0.04683432 7.926627 11.434014 -27.651997 -10.336455 13.4367075 -11.197402 -2.067114 -4.935833 -1.5335608 -14.803061 6.6626987 1.4358106 -1.9802346 2.7179203 14.753149 20.779394 -7.1466 -14.812885 8.128697 -5.534193 -10.41905 6.732127 2.5699785 6.2299356 16.655579 -8.063273 5.211641 4.074565 15.804573 -2.8948584 5.85265 -6.418393 -0.6094149 14.049659 8.481446 -11.594812 -8.942263 2.5412662 1.2757585 -11.615723 -0.56303716 7.5411215 3.1024075 -9.668461 2.5725276 0.9845308 7.30343 5.290498 17.401865 3.2434816 -4.9736395 5.557475 4.663075 10.0008135 0.9475222 8.482523 6.065956 -0.71945745 1.6767796 4.340205 6.5048437 -0.13314207 -6.4464207 4.5966935 -5.3154683 4.831814 -0.4719092 -5.711001 3.2832122 7.9878297 -11.542816 6.2759805 -4.3076415 -1.8280574 -7.110866 9.081212 -0.58538425 0.62093323 9.791656 -11.677065 4.7391 -19.406456 5.066503 -4.632199 0.4899974 -3.8776648 8.958348 1.2262578 5.0306253 -1.894969 -9.919519 2.3347313 -1.0705128 8.694243 -5.256012 -7.5332775 -9.43452 -4.9955873 -1.6505601 0.31759205 -4.2784348 -1.8036869 7.0344887 0.6464411 1.8544704 -7.0992365 10.456814 6.453349 1.6508385 -0.17116907 1.0576631 1.8757375 -4.0862684 10.925236 -6.874899 -6.2650223 -8.492659 -0.91856354 -7.890149 -8.235907 -4.655619 -0.6873817 4.121129 6.181616 -3.148554 10.060453 -3.496109 -6.4804626 -6.353726 2.3700993 8.294647 -2.9683118 11.212277 -3.6886737 2.7857914 7.9033046 -6.159172 -15.783491 6.833182 -6.5556774 -1.1952308 7.85465 4.935841 -1.1458929 -1.7096709 11.132257 12.280396 9.596645 4.9635935 7.9836507 3.001155 0.97377515 -9.620028 4.971985 2.0835857 3.4596817 7.19787	All-trans-retinyl oleate is a fatty acid ester formed between oleic acid and all-trans-retinol. It derives from an all-trans-retinol and an oleic acid.
10747814	7.843786 13.9456415 4.9566555 -12.3369665 4.677225 -11.786995 -8.5115185 8.251938 -13.170456 10.675202 21.149336 -14.30557 6.60722 1.3817914 0.29761013 -9.36806 2.1757243 12.334727 -24.63783 2.2293801 -7.0257254 -7.3772726 0.33126777 -20.4402 -10.974237 13.260506 0.2475512 22.353632 -12.113206 -14.501728 0.31852973 -11.793611 -6.4371605 9.866884 21.523132 14.1258545 -5.361717 27.684156 -1.8460064 12.333247 -2.942461 -17.10054 -5.2054124 -7.4848886 -21.591421 3.7277026 0.7023256 3.8066666 -3.1384401 8.079342 19.128475 7.0042443 15.360992 9.198299 11.5673275 -15.373729 0.46113014 -1.8269504 -2.5129535 -9.463381 -0.9213522 -21.611752 2.501403 25.557983 8.595156 3.8809135 2.552884 -3.8936625 11.9082985 -11.787936 2.5405724 -1.4780841 -11.691404 10.163197 -2.5715156 5.843094 -9.603329 14.946245 6.230996 7.2194085 -10.930687 -0.965023 1.6484038 16.36615 3.2959466 -0.85172313 6.454298 6.1584024 25.51508 -14.145614 2.4485035 9.665586 15.926462 -4.985275 -4.6409717 -0.30114865 6.96285 -0.42648125 10.975941 12.44701 11.538346 7.634698 -9.257338 -1.7056406 -21.720692 9.341078 2.513221 -3.2240326 9.890086 21.196976 -12.190157 5.0123887 -22.273746 -5.785162 4.4651585 7.8292074 -9.855956 10.326588 13.30565 17.153265 28.38653 2.7519035 -7.3335347 0.51084626 13.552042 -41.147556 21.761593 28.608902 -1.3942271 21.150757 22.453835 -15.668053 -10.567551 9.092852 17.281803 -3.6035604 9.83606 4.0973425 28.027742 5.8759775 -11.094316 2.0299017 2.0266013 8.835273 24.30792 -31.99781 -6.129711 25.043474 -18.54623 0.9323052 5.3833885 -0.32974073 -21.253363 4.021733 -9.259397 8.500038 7.0182076 22.706917 33.21199 -5.0956554 -21.851488 10.505347 -10.999739 -14.2523 19.646189 -0.18040954 9.971602 22.145771 -10.951448 15.468712 10.858224 20.614954 -1.3437622 5.7043157 -3.2258186 0.44331014 32.056393 8.77367 -19.027359 -20.42786 2.132551 5.5012465 -10.700498 -3.0828152 15.403034 7.5077324 -7.908736 1.6319835 8.738763 15.316061 7.3649063 28.530815 -1.1894599 -3.5388389 1.6674122 4.454253 7.094119 12.583515 8.998974 5.127289 -11.574807 -0.86727947 6.555045 4.4605365 8.612941 -9.74245 1.7976217 -3.9525504 4.4092803 2.1235738 -10.697088 -0.3180578 10.487282 -18.34927 0.21347798 -2.0408084 -5.568896 -5.048568 20.37289 -6.9609175 -8.141966 16.16386 -13.0979185 7.9135723 -35.724342 4.139692 -14.364407 -1.675758 -9.330634 11.6909075 8.774613 7.323199 -7.798068 -13.5447235 6.162435 1.8491642 25.293575 -3.659595 -14.576246 -4.766092 -2.5849946 -2.454188 6.958092 -7.4498744 5.4752088 7.145039 0.50077283 -1.1372037 -6.1715107 19.691502 12.690471 3.1386352 -0.2625079 1.7065524 5.8852906 -6.733396 14.771222 -12.6725445 -15.078029 -10.815364 8.870808 -11.244849 -3.4643736 -11.461521 14.775252 0.92960584 5.8503942 -11.263159 16.433586 -7.0418797 -11.375676 -4.578288 5.590056 4.195417 3.6100242 26.611498 -5.2815256 -7.6389217 15.706341 -9.094162 -8.716257 1.6546435 -10.148411 -0.30572742 17.076685 11.615337 6.3774505 -9.010319 12.154736 10.747766 16.53552 6.4622817 13.071485 -4.0908117 12.333194 -11.272787 3.6019742 4.5285125 6.1323805 9.63808	1-palmitoyl-2-arachidonoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:4 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 36:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an arachidonic acid and a hexadecanoic acid.
33887	1.7423579 14.6485 -5.686626 -8.724287 2.2394974 -2.8445125 -18.492188 7.919134 -10.830556 9.545627 12.266614 -10.037728 0.580459 16.527624 0.93934757 -4.3023458 8.426741 0.10496798 -11.733486 7.650939 -11.046947 0.80157554 -9.273562 -13.562998 -5.0332413 -2.7131026 2.573521 12.464109 -3.5417967 -2.978921 1.0972899 -0.2600456 0.8026006 8.722264 3.875495 4.480482 7.9442825 6.3474007 -1.9350315 -5.778581 -4.075613 -1.9085772 3.9312868 -2.0002377 -5.642543 -5.7518587 9.523742 -8.579837 -2.2230475 4.795783 9.483776 2.608404 6.8074393 3.3212922 -4.99397 0.8381418 -2.3609977 -2.5525846 -6.3548317 -1.1884496 2.5224319 0.07115131 -1.4772056 7.922735 0.23466647 1.8612118 -0.9224882 -3.1210933 1.4855886 3.508665 0.18581049 2.4282768 -4.046726 0.8283323 -4.3211703 2.9148645 -3.1132421 13.49104 13.428351 10.013959 -1.878963 -7.4494677 3.3690372 3.3028975 0.69373006 -5.49719 0.10113835 0.18301517 16.540968 -6.674615 -8.337596 -8.958821 -0.28753105 0.9495629 -2.163591 2.8392553 -3.5225582 -3.9775348 -9.215322 6.4106593 0.39988685 -6.622992 -9.959246 -4.671098 0.97143936 5.1626053 -0.19494033 -2.4878068 0.39326817 6.3946958 -6.9815836 -6.411131 -8.407044 -4.420845 9.116659 -9.798665 -0.23174194 4.5129576 3.800781 10.816424 4.1795697 -4.2509212 -10.313494 -0.23063332 12.139127 -8.996122 13.012888 8.732191 -1.4921789 3.755309 8.092154 -4.3914604 -18.266527 6.678372 11.955046 1.3523483 -3.2238202 -5.9661837 6.11123 4.971394 -4.777585 -2.5786242 4.190962 10.219686 9.358119 -8.877736 -7.437059 9.384642 -15.415133 4.217614 8.3636875 -6.0438824 -13.474044 4.652513 -1.7534063 -3.6924756 4.1284876 6.822906 5.4979515 -10.408726 -1.3655376 -3.4908404 -11.327326 -6.150889 3.6508088 -6.508924 13.977072 4.6491494 -0.44365942 -2.403359 -4.056425 -8.737783 10.779852 -5.857726 7.171553 -4.0009155 6.62461 -2.5185113 -6.9279213 2.9726517 12.018007 0.039276958 -0.5605423 -0.26446187 13.232262 0.39560708 -8.991574 2.5849028 0.05319643 2.513107 17.782885 -3.3220656 -3.062583 -5.977707 -6.83519 -0.6432067 1.895465 -1.6859875 3.789594 1.7093962 6.48896 -9.811004 4.14651 3.7094738 0.5617752 3.232174 -0.19031982 -5.9763293 10.444868 4.758766 -1.4683338 11.670163 5.970021 5.998991 10.2841625 3.03022 -0.10323362 -0.44878384 -6.0244784 -1.394322 8.212315 -13.448047 -11.847322 -5.0436764 -16.529135 1.7417165 7.534113 -7.990009 1.9924413 -0.9990324 -3.1789322 7.8484077 5.999791 -8.713831 1.4965562 4.874417 0.8820643 3.0193627 4.6089363 -2.2310333 3.7621694 -10.133203 -4.3864827 -2.7761962 -3.1469805 -0.77819026 5.1126595 2.300111 -7.264892 5.5645275 8.036551 10.291086 13.934495 -0.806379 -8.0499935 -0.55064267 9.416428 -10.251572 0.3656429 -12.340116 -3.944329 -2.0673065 -10.04142 6.041683 -11.895623 -0.55597997 -2.279891 1.8621113 5.3143444 7.1281743 -1.5777185 0.7085166 2.2869499 8.354146 18.470236 -10.840247 4.5385933 6.225877 -1.384975 -3.1653273 -15.385684 -7.6680517 -7.663889 9.327859 4.9473333 -3.4683394 1.27481 -4.698105 4.3882527 -4.4715366 1.9810524 0.5509583 13.591594 -3.4232643 3.1759238 -8.66273 2.9569447 4.6310363 -3.0128593 5.5133924	Almitrine is a triamino-1,3,5-triazine compound having allylamino substituents at the 2- and 4-positions and a 4-(bis(p-fluorophenyl)methyl)-1-piperazinyl group at the 6-position. It has a role as a central nervous system stimulant. It is a triamino-1,3,5-triazine and a member of piperazines.
86289218	-1.5536606 3.9950435 -4.586397 0.3945973 -2.8788118 -8.984562 -3.6179805 0.5024315 4.94109 9.15665 4.057764 -4.125902 -6.430505 13.833365 4.494005 -1.665437 9.654347 -3.8531199 -21.573336 6.903829 -5.5698977 -16.12728 -9.530052 1.6026733 -5.890994 3.0109043 -1.9578909 10.471491 1.9511409 -10.574513 3.914346 -4.6322594 -2.6470835 9.125964 16.729591 -1.5809679 -4.1796856 11.590908 -6.251172 -5.599839 -8.332268 4.7744174 4.591426 -7.0245094 -3.448099 -6.5185947 0.19449735 1.687808 2.2017608 14.747515 7.651223 -8.057165 12.351636 -1.0275351 7.4475775 4.4331884 -6.8829694 4.497754 -6.2740526 -0.5287718 5.9179344 -3.1537364 -1.8689615 13.988134 -3.7924874 -2.5668354 6.04778 7.295586 2.2546272 -4.7966156 -5.4769974 1.0238777 -12.198289 2.5738518 3.7957346 -4.932822 -9.489143 11.645244 3.3962698 7.2719665 -6.856774 -1.3390648 1.7925457 8.226837 3.1705036 -6.4380918 7.846385 -6.2675414 11.615046 -6.7938857 -0.8385604 3.46088 -0.45204043 -1.4872706 -5.39093 3.3246796 1.2437423 5.085639 3.6840725 -6.085526 5.1286354 -8.744359 -10.15432 1.1379393 9.993262 6.8638525 -1.0810279 -7.779716 -5.2435226 6.483174 -9.34529 0.79390234 -0.9414906 -4.6330557 12.741503 -5.740484 1.8303769 2.7371883 7.3106537 5.967594 4.939229 3.6696136 -7.162507 0.23173045 9.236082 -18.981728 16.269285 2.782515 -8.152687 10.715822 5.766872 0.78589904 -13.72488 10.972497 17.307583 4.7948146 8.304189 2.8318968 9.150092 13.300415 -4.792276 -2.2364554 -3.0553985 1.9857091 7.9362035 -0.78120184 -5.22168 10.310616 -12.200101 -0.9735515 2.5142226 -0.72588265 -15.338681 3.1174748 -2.0911121 -3.0764112 13.798613 4.8606553 10.74133 -8.227317 -11.498122 2.6567252 -8.17105 -1.3765968 2.235467 -1.0623368 17.63339 10.495886 -13.948676 -3.0956037 6.6809726 13.268791 3.2481635 2.7967405 -4.7503963 -4.3446417 4.133462 9.186645 -1.5699261 2.2082314 -7.8727283 4.0657797 -8.936842 -2.571352 1.5565076 -7.666875 -5.494901 2.2637284 4.1048527 0.56041837 4.158265 5.258225 0.52706015 4.646807 4.8704143 1.0548953 5.8758655 0.27828494 1.4502326 7.609597 1.8584294 -3.9732003 4.4559193 12.186249 4.1000495 1.7417268 0.18574297 -1.3388903 0.02840849 3.9753242 1.6993876 -0.95302236 -0.40531144 -8.824803 -0.31050003 5.475715 2.9914322 1.8824291 -2.8551471 -3.0602567 0.053499855 -7.754029 -1.2087411 3.9955745 -4.9165545 -8.95118 -7.697762 -0.31360623 2.9889367 1.8258512 4.1773505 0.7275611 5.6079926 -0.80215126 -2.4058664 1.1266462 7.0515532 -3.0433123 -7.990627 -9.501589 -4.2391853 -1.7924043 -3.7811294 1.045223 -0.47157228 -1.7686312 1.5426049 -0.25229272 -2.7039719 -9.716811 7.711576 3.0596204 -4.126446 8.800314 4.236461 5.908729 5.5102735 -8.931464 -2.3236196 1.691073 -6.9188023 0.2677898 -8.046592 -3.9392653 -4.4891453 -1.8011544 2.64945 -1.7993983 8.554075 1.6693876 1.713174 -8.255123 -0.40286273 1.7133651 8.875183 -0.28345808 -0.6291517 0.13103274 1.6304526 -2.6508794 -9.572902 -5.3534536 -0.13241757 7.9285555 4.092131 -8.797321 -8.571517 -2.1634746 12.350186 5.276868 -1.7575089 -6.6142755 16.974802 -2.2327597 -2.3051567 -14.534492 2.5531995 -3.1474361 1.2779593 7.848657	Methymycin(1+) is an organic cation that is the conjugate acid of methymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a methymycin.
52929749	2.7481925 8.894732 3.0590062 -7.198845 1.1024636 -8.480469 -2.7395165 6.1929445 -4.05186 5.117965 8.666896 -7.9572005 1.3522995 -1.0041071 -0.9949542 -3.8725004 1.4900852 6.2009306 -13.281562 2.6194396 -5.9441285 -4.5937715 -1.9102314 -11.905374 -5.0285707 6.354721 0.26302698 10.388517 -6.0086374 -6.4539895 0.7849871 -4.6223803 -1.7578787 6.2369404 10.9382715 6.7897897 -3.625872 14.175785 -1.6897482 5.0665584 -3.1779873 -7.5221095 -2.3622208 -4.9752774 -12.024082 1.0766224 -0.6809016 3.662978 -1.9092684 6.725147 9.456275 3.821211 7.0150857 5.850171 6.526936 -7.8066397 0.5547529 -0.6796549 -2.0112455 -5.520607 -0.88557863 -11.437529 3.0047503 15.041275 4.199887 1.6555295 0.7225776 -1.6075118 6.211755 -2.216811 0.1744707 1.1597427 -7.404334 6.2763343 -2.0978832 1.4207242 -4.2486944 8.258913 2.3784773 2.6173036 -6.29795 -1.9828378 -0.073331855 6.775829 1.4181075 -0.23530684 5.7632794 3.9891014 14.079916 -7.4396625 1.9407637 4.469278 7.0803823 -1.8716215 -0.98450154 -0.61651456 4.683901 -0.6118368 6.400351 5.737294 7.547998 5.301092 -7.4097867 -2.1162329 -9.313237 3.414176 1.6659312 1.0051463 4.937868 10.202198 -6.084677 2.8129869 -9.095215 -2.2364132 2.664122 -0.047542647 -4.478729 3.707369 6.9902644 9.205322 13.19762 3.5111558 -8.577768 -0.12815996 5.678073 -16.825861 10.451089 14.010883 -0.49882248 9.430037 11.67319 -5.1822424 -6.4890633 6.614994 11.51891 -3.0786624 6.001117 2.7291296 16.373669 2.9874678 -6.5975785 0.84459233 0.3956982 5.641577 13.821723 -17.54124 -4.965265 14.025755 -11.008903 2.2781687 4.619703 0.47082782 -11.028053 2.4406502 -4.68416 4.90561 7.9953713 12.889187 17.914413 -3.1411736 -12.099118 2.717159 -7.758459 -7.3017817 7.9344277 -0.69392943 9.833674 8.954854 -7.072329 7.3083 5.995511 10.143297 0.5145377 0.5457058 -3.4857228 -0.9964137 16.743279 6.0483227 -9.808668 -11.006923 0.0837481 0.9798142 -5.816342 1.5552832 8.269235 4.52695 -0.5227546 -0.099509925 5.566023 7.213062 3.2556531 15.187119 -0.41458726 -1.8220528 -0.30247337 3.306584 4.4441953 5.9994717 2.849575 1.5367844 -7.691764 -1.1030123 6.250107 4.8635216 3.9317293 -5.430989 0.524207 -0.13943902 1.8785475 3.449341 -3.8824599 -0.08252682 3.9951077 -9.098189 -0.066690914 -0.6958242 -5.7418284 -0.75926137 12.538689 -3.7556624 -5.338491 6.1627703 -5.5990767 7.2626204 -18.227114 1.0217524 -6.8236985 1.5997156 -6.3859015 5.981836 2.5087376 3.8762796 -5.575348 -4.748077 0.91347224 -0.10357353 13.340444 -1.3195299 -6.8271356 -1.5754455 -1.16456 -2.031373 3.0757418 -3.4861593 5.227706 3.0931888 -0.23393366 -2.7517693 -2.9575038 8.611509 7.3021455 -0.5571393 -1.4045832 1.1494672 3.0442216 -2.949353 6.690474 -9.807313 -6.8977914 -2.9135203 1.4969214 -6.547531 -0.13735956 -3.7948635 7.1358495 -0.8593157 2.784786 -5.7271023 7.8267765 -5.269542 -4.8019977 -2.0424705 2.1788144 -0.32495153 3.938461 15.264938 -4.3299417 -7.634835 7.142214 -3.6754668 -3.5596864 -0.7084374 -4.9149213 -2.0446212 9.401109 2.5289729 2.360074 -3.8396273 7.3375716 4.8956804 8.324366 0.12841795 7.2498116 -2.334053 4.444826 -7.552752 2.8600814 0.9719794 4.8875604 6.4159794	2-oleoyl-sn-glycero-3-phosphate is a 2-acyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 2-oleoyl-sn-glycero-3-phosphate(2-).
25245908	4.4612465 7.6561923 3.0799913 -6.652404 5.264141 -7.9453273 -3.596017 5.6325264 -5.952951 4.8964763 11.379981 -9.335596 1.5571681 3.4445922 0.47672147 -5.1248565 -3.2845452 5.204574 -15.847792 1.7986182 -7.491001 -7.854193 -2.9779947 -11.11551 -7.449538 9.61173 0.036839698 11.966024 -6.1902695 -8.476946 0.6907966 -6.923851 -2.829861 6.105484 11.3233 7.939005 -3.7086987 16.02147 -2.6662476 5.454577 -3.6745253 -9.9713335 -3.5252194 -3.427447 -12.121702 2.904889 2.0343075 0.85082555 -0.8216741 3.61801 11.187927 1.2910204 8.970274 2.972217 7.65086 -9.061156 1.5470351 -0.7220374 -2.4192505 -6.7873993 -0.17266276 -12.202225 3.9912934 13.133637 4.858771 1.7967873 1.3280379 -3.1209579 4.873409 -5.6820874 0.13577718 0.6623417 -6.5163603 6.059372 -0.99745035 4.1783123 -6.8609967 6.493695 1.8589766 5.0766325 -6.356999 -0.93136454 0.93001467 7.1830893 0.41613516 -1.9523125 6.957828 3.9831731 13.919477 -3.928648 -0.021813825 4.731532 7.764406 -3.9753237 -3.3446622 2.6318195 4.262404 0.5031264 5.6393127 7.5630007 7.542482 5.878734 -4.236159 -1.2460239 -10.375205 3.3925736 1.1516513 -1.1027815 5.949955 11.704338 -8.752721 1.3720456 -11.824357 -2.0030878 6.6305704 4.243293 -4.381235 3.9124398 7.6063137 9.325315 15.597593 2.770337 -9.713333 1.7526425 5.36759 -22.820662 12.692421 15.967133 -0.36764267 9.152924 11.815581 -7.306244 -6.0364447 3.9984028 8.345933 -1.213628 6.545407 1.4980022 16.466698 0.65219593 -6.3405247 2.0851996 2.178618 6.323569 14.917067 -16.164879 -1.6939147 14.548864 -10.212772 0.77343905 4.664396 0.5183844 -13.514982 2.26548 -5.0304112 5.670761 4.392158 13.539244 16.858946 -1.3893234 -8.962807 7.0081096 -7.431778 -8.716015 10.995855 -0.9182417 5.9757175 10.520971 -5.4617543 8.966257 7.0112596 14.831211 -0.054241147 0.2808905 -2.8301823 -0.729174 20.188574 5.37783 -9.453139 -14.422057 0.6181916 3.8406134 -7.2228 -4.2043214 8.383761 4.267603 -4.474637 0.9072673 5.130261 8.589716 6.3290544 17.23315 -2.5437174 -3.2240968 -0.49586287 2.2627697 0.7096113 6.1700244 4.2276573 2.0577507 -6.9533873 -0.94782776 3.7628903 2.2673175 6.3417745 -3.9110355 -0.038902953 -2.1764226 3.4701316 1.8456829 -4.170126 -1.8997506 2.873052 -8.031279 -3.317579 1.0489324 -4.2046347 1.820375 11.826169 -4.1193895 -3.7832794 6.1799116 -4.23079 2.9393322 -17.786423 -1.4892836 -8.08151 -1.5170506 -3.9402332 8.270909 2.4577022 5.271552 -4.2544413 -5.5283947 4.770561 -2.255353 11.869267 -1.4843764 -7.14579 -1.095242 -0.88855696 -1.8893486 4.6229506 -6.0127234 6.505886 4.015016 -1.3329239 -1.4139385 -3.4985628 8.610242 4.4734674 3.2730746 2.4000895 3.532256 2.1760263 -2.6380982 5.618395 -8.36229 -6.853098 -4.681855 4.785054 -5.134131 -1.2108129 -7.1541615 10.5853195 0.7325407 4.199 -6.4104595 9.375081 -3.6704297 -5.490016 -2.1921368 2.5543172 0.22357206 5.7131557 13.129263 -1.957409 -5.6026464 7.047027 -4.8779383 -1.6221358 -2.130046 -6.4257 0.113802135 10.809482 3.3544014 1.9701897 -1.4876958 6.5568514 4.809789 9.922756 4.60326 6.845634 -5.116805 5.926639 -8.116122 -1.539436 4.6486726 5.1178875 5.570316	Sphingosine-1-phosphocholine(1+) is an ammonium ion that is the conjugate acid of sphingosylphosphocholine, obtained by protonation of the amino group. Major species at pH 7.3. It is an ammonium ion derivative and a sphingoid-1-phosphocholine(1+). It is a conjugate acid of a sphingosine-1-phosphocholine. It is a tautomer of a sphingosylphosphocholine acid.
119618	-2.2192438 2.1979673 -1.5107054 -1.189425 -0.20535028 -5.710007 -3.2897432 1.1509268 -1.4021411 0.23526978 3.7354555 -5.0891023 -0.4219427 4.1114516 2.2529867 0.26530778 0.81954324 0.6016717 -6.6642957 3.5902524 -2.0330153 -4.439139 -2.0771499 -3.2826767 -0.9113393 -0.09579849 -1.530688 4.5976033 -0.2689828 -2.5534422 1.7717382 -3.119568 2.81222 2.6177354 0.7066894 3.3214164 -0.17822415 2.7544663 -1.062304 -0.28827304 -3.7436645 2.284296 1.0086951 -1.2233484 0.038722694 -2.3732462 4.279006 -2.0160956 -0.8102449 3.1323943 3.9969368 -0.17234668 2.3463647 1.8736013 0.42913103 1.1172915 -3.0824869 0.037751645 -1.3373951 -0.5937262 -0.19449662 -2.7177186 -0.76732874 3.5115688 -1.1320972 0.4672793 2.548229 0.06871628 -0.14945431 1.0709193 1.1339171 0.96731806 0.2635478 0.28547966 -1.1659483 -0.9506421 -4.1552553 5.799948 3.5873127 2.5992343 -0.5208639 -2.598168 1.5044662 1.0186749 0.6644426 -3.1732693 0.73271906 -1.7026463 6.6978154 -0.9975691 -1.3761644 -3.693077 -1.3312842 0.5030073 -1.208154 1.8529253 0.04169202 -0.15417273 -3.667539 -0.6671898 1.00674 -3.6638703 -4.7422543 -4.256617 3.310384 1.2534227 -1.9485929 -1.0799104 1.1575117 1.152025 -1.3888433 -2.3294704 -2.1628473 -0.11487104 4.5103717 -2.5879252 -0.24201737 1.3808026 2.2424526 3.3280494 0.62259746 0.62534964 -2.7326515 -0.12551546 4.054317 -4.722696 3.8018446 6.180958 -2.152127 0.377212 1.2173569 2.0585675 -5.271498 1.1686481 5.7419815 2.908882 -0.716461 -2.3809502 3.4975965 1.8859397 -0.9422054 0.028741024 0.65963256 3.0193288 5.542496 -4.6293855 -0.60116047 0.29994506 -4.0529265 0.22023581 2.3741195 -2.0397506 -6.62476 1.2482334 0.33435634 1.1212107 4.5513678 -0.47957233 0.74605143 -3.7288258 -2.5596359 -0.14622927 -0.30444092 -2.7785075 2.6037993 -2.1037915 7.109836 2.1328135 -1.3367096 -2.8535824 -0.6207309 2.0117748 3.9745185 -0.69311106 -0.49522677 -0.47745502 4.2995214 2.5894797 -3.351019 0.2563867 1.2440392 -1.1084919 -6.3157163 -0.5986766 2.6553488 1.533114 -2.6643398 0.73183227 1.4083607 1.2710968 4.247539 -0.97400415 0.7964303 -0.45821482 -2.4435933 -0.66079307 4.26494 0.37669364 -0.33394265 -0.6046785 -0.14832899 -2.2643259 1.2627963 2.6002328 1.532773 -0.53239137 0.2640994 -1.0201656 2.619283 1.7434912 1.6186323 1.187318 0.89614314 -1.3311206 3.3751032 2.1072443 -1.6183014 0.78308886 -1.0010712 -1.1908518 2.752053 -2.8684084 -4.517578 -1.4301324 -4.3865075 -1.3088404 1.5082045 0.11936258 -0.468069 -0.20571457 2.38579 3.8317895 1.6651303 -0.51802254 -0.13930903 0.17203316 -1.6993029 1.8825793 -2.5975883 -1.947461 0.015178472 -4.1131606 -3.9245753 0.9519788 1.4482 -2.6563082 1.1696129 0.48758224 -4.8676085 -0.12796736 3.38022 4.970549 2.0866365 2.3189526 -3.6107674 -0.14550285 3.0596998 -2.593511 -0.5929691 -3.2927468 -0.8873372 -3.67292 -1.4868755 1.5338181 -4.4698267 -0.21554282 -0.8269331 0.482818 1.6978481 1.193051 0.8867827 -2.2702448 0.041924268 4.3442707 7.216493 -2.0628855 0.25964576 1.5418677 -1.6927495 -0.38499418 -6.7819567 -2.4698682 -2.2235444 5.265962 3.7108333 -2.6259754 0.79086703 -0.50421214 4.343762 0.12687507 2.3675537 -0.6488179 4.879377 -3.123233 0.89276 -4.7300324 -0.57681316 -1.8359476 2.0879765 3.540454	3,4-methylenedioxymandelic acid is a 2-hydroxy monocarboxylic acid that is mandelic acid in which positions 3 and 4 on the benzene ring are substituted by a methylenedioxy group. It has a role as a metabolite. It is a 2-hydroxy monocarboxylic acid and a member of benzodioxoles. It derives from a mandelic acid.
101193641	-8.794215 8.643012 2.9928622 -4.6347594 -1.2013348 -21.967627 -10.903629 -0.5676875 4.1298666 2.0052836 15.431814 -18.712492 -4.3448124 25.209171 13.368081 -0.4517477 7.7573757 -4.0509386 -32.61694 16.997726 -8.97349 -13.206218 -2.213724 -12.477082 -5.0350027 1.1104472 -2.7114162 16.667864 -3.3232334 -6.3344784 4.620403 -4.291835 8.143552 11.248699 8.953261 7.8842974 -3.2373185 8.93995 2.743943 -3.590451 -7.5218854 5.3755765 -6.137201 -11.6328335 5.1180253 -7.840421 12.232773 -5.1516075 4.104994 20.557705 13.926232 -3.8385673 8.662392 5.7119493 5.8085284 3.0275688 -8.386099 -0.03545122 -8.37014 -4.540467 -5.4988766 -8.419428 -4.291669 9.141114 -1.1535282 -5.4405193 5.329464 3.2580776 -0.9109393 2.8101914 4.876602 2.644467 -4.4732914 5.0557985 -5.1835203 -6.826893 -19.612305 24.283062 11.17368 13.995038 -3.7399073 -11.358776 -1.7764835 0.8839838 5.7416573 -3.8788311 2.0192134 -2.750718 23.46587 -6.8865805 -5.0018973 -12.224737 0.45759726 0.500135 6.011259 2.176477 7.0700483 3.2771316 -5.244998 -0.95339394 4.726335 -11.643237 -17.006723 -5.8071566 9.517939 5.7208767 -0.58918613 -7.528143 5.0994534 3.0529299 -9.951113 -2.676707 -4.9928746 -2.3056614 19.016714 -9.249851 -2.6755373 1.2989149 8.673462 11.039329 12.818481 2.1461003 -13.774675 -4.781479 15.073879 -21.713234 16.573023 14.043845 -15.668606 5.199747 4.085742 4.3431625 -18.310278 8.340653 25.991774 10.507802 -0.9701144 -6.716644 13.397397 16.173285 -12.191402 -3.2001235 -1.5300716 8.545289 28.131813 -16.148447 -5.245964 7.3818293 -13.110173 4.1750865 17.174799 -2.3772905 -27.475132 6.4468493 -5.040335 9.912328 18.286226 6.1707635 11.458677 -14.852663 -14.3793 0.72187555 -7.1570654 -5.8148193 19.731768 -6.461328 29.001684 11.902594 -7.874212 -3.8617108 5.6775303 9.036887 12.449171 -6.3418736 2.259989 -1.4380231 15.272804 9.876806 -9.7321005 0.95611334 0.5952183 -1.4737955 -17.24849 -4.4063945 8.186609 -5.3782635 -7.263471 3.0678818 3.114505 2.9569502 8.784608 0.4359421 2.739797 2.2089365 -8.451822 2.7259064 5.539942 -3.3253474 -0.8902752 -2.5771189 4.9794974 -8.75152 7.583997 10.254606 3.4413776 -1.0043182 -6.532946 -2.376998 5.9700985 7.766064 -2.3759055 6.874621 -3.8843062 -1.1496038 3.2808964 6.7781825 -3.6819632 11.052504 2.9319518 -8.250291 4.836905 -14.486128 -8.750768 2.3662477 -13.346338 -7.6010895 8.560315 -2.5322742 3.73296 -5.0079765 6.596605 17.95407 3.8194005 -5.1934037 -5.023166 -1.2248545 2.2877285 2.6833756 -8.448037 -5.1294513 -0.7937764 -10.451159 -5.9177814 -2.7254164 9.076624 -0.8040428 5.3102674 -4.891287 -6.549936 2.481938 1.5217044 11.342502 6.9145284 2.931465 -3.281296 1.5477765 3.1279628 -15.433709 -0.7450257 -6.689265 -5.179398 -11.333229 -4.822401 8.203363 -9.53048 -1.5831715 -0.1831431 2.793096 5.37394 5.9383492 6.9831734 -6.669675 -1.6597563 14.501574 25.549519 4.7347183 7.373812 3.7733717 8.483857 0.66826695 -14.51922 -12.434306 -11.275078 12.058778 17.405962 -9.936005 3.3916419 -1.6242518 17.073195 2.5061107 3.0481389 -0.7959392 21.771921 -8.173762 6.86302 -13.249304 -2.2342584 -5.0658283 7.145609 10.994015	Tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether 7-O-beta-D-glucopyranoside is a dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a glycosyloxyflavone, a monohydroxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin and a (-)-(7R,8S)-guaiacylglycerol.
25231270	-0.25256073 1.6023455 -3.2345052 -0.7709778 -1.0235747 -6.7671847 -5.7343397 1.126656 1.9952031 1.5326625 8.337147 -9.078119 -1.5428718 13.89079 7.4525447 0.68841714 8.87354 0.93127674 -11.616013 5.3496313 -1.4200723 -9.171464 -5.7421484 -2.722457 -2.0751808 1.6310793 -2.666405 13.3785305 1.472952 -2.906026 5.821024 -4.311133 5.9369855 6.4776344 4.8198986 0.9769406 0.40178478 4.237227 -2.3930724 -7.5640955 -6.253974 3.1781337 4.5158854 -6.3195934 4.8116555 -7.333967 7.5378447 -6.237963 2.1813948 7.2014127 6.028048 -5.545373 6.7839255 4.2185736 0.38999116 6.8497095 -9.659753 0.84018946 -3.015318 -0.7193742 1.3354447 -4.910598 -6.060441 7.9925084 0.01024129 -4.923595 5.5739822 4.3019814 0.4581294 0.8703253 0.2453911 -3.5804832 0.30648303 -0.66441965 2.1674292 -4.7714577 -7.951811 15.701071 10.29777 4.3503337 0.6491485 -2.8233042 1.3680536 3.1638296 1.8845072 -5.0104218 0.48266858 -8.202304 14.939274 -5.3330827 0.44293028 -4.625888 -3.5464811 -2.3694463 -2.6515036 3.56552 0.59528255 2.7662363 -4.0659003 -2.0835152 2.7605076 -13.454695 -9.584623 -2.5694354 8.229227 5.9483147 -2.1105742 -6.4669547 2.4203954 2.499544 -4.7009377 1.7491442 0.0017043501 -0.99964654 11.600951 -6.684476 -2.3396268 -2.4096029 6.948823 9.622091 4.5981803 2.727697 -3.3487792 -0.39324456 11.14913 -13.323781 9.170708 6.7962847 -5.8536344 5.4446774 -0.57540214 1.8464918 -10.865807 1.3894039 13.754284 9.257426 2.016015 -1.2774053 4.914601 9.701206 -2.6861403 -1.3007298 0.58900875 5.55208 5.108899 -6.827699 -2.8102705 0.37634963 -9.250014 -1.4895031 1.3891373 -2.3663054 -13.525164 2.7462964 -0.67039996 0.587923 7.797375 -0.8941375 0.49170762 -8.173109 -5.5865784 0.7321047 -1.3937358 -5.3596163 3.1156619 -1.092068 11.813431 5.8957763 -3.7456582 -8.028732 -1.2036657 5.3602266 6.4045124 -2.8087006 -2.7274175 -1.4734403 0.77252614 5.0098796 -2.8525536 7.051402 -1.5478084 0.8360375 -11.887857 -4.3599997 4.250016 -0.71808684 -4.306362 1.9159164 2.2486625 3.134316 4.7153287 -1.9477414 0.46311647 1.886375 -4.1669173 -1.6110629 7.0648904 -3.780715 0.4208246 1.1533833 4.699369 -4.102734 2.982578 6.595211 1.7759212 -0.94188094 -0.6229959 -3.5505667 1.9106091 2.3389332 -0.66393834 2.5797257 0.0053277165 -7.859569 4.9640465 3.5907104 2.8006723 0.72662055 -4.4688196 -0.65870667 7.831484 -10.050431 -8.000132 -3.1868756 -3.6790175 -6.5773997 3.8642433 -3.7350662 2.8621511 -2.0697224 6.0401125 4.9263864 7.4557147 -0.8400278 -0.8168577 1.3475801 -2.4372568 3.534552 -4.4102855 -6.972594 -0.8908413 -10.143781 -10.692751 2.371206 0.102279216 -3.1345568 4.369766 2.1264045 -6.276623 -3.436199 3.5734577 9.903101 4.622973 4.088336 -4.2759323 1.7121391 5.708977 -7.3574 -1.0837 -7.2694654 -3.5273333 -5.1615906 -4.3840084 2.7888463 -11.542028 -1.9944034 -2.2248838 0.9508522 2.7873905 5.5923314 2.7078018 -7.030589 0.32643276 11.88209 11.558092 -4.9406247 3.5098712 7.098097 -2.267083 -2.3698566 -16.368502 -4.9580784 -5.713459 9.665318 5.7840905 -7.4171147 -4.122886 -1.6603328 11.172119 3.010101 1.1573662 0.36103433 10.947979 -0.8712543 2.4331126 -9.566346 2.7722917 -6.3727984 1.8164743 7.440207	Maackiapterocarpan A is a member of the class of pterocarpans that is pterocarpan substituted by a hydroxy group at position 3, a methylenedioxy group across positions 8 and 9 and a 2,2-dimethyltetrahydro-2H-pyran ring fused across positions 1 and 2 (the 8aR,14aR stereoisomer). Isolated from the stem barks of Maackia amurensis,it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a member of pterocarpans, an organic heterohexacyclic compound and a member of phenols.
16070001	3.1030107 1.9692253 -2.0159683 -1.0221747 -1.7375607 -2.0146313 0.66982615 -0.4934801 -1.8111601 2.0243134 -0.53654885 0.5833255 0.028040163 -0.16079047 -1.9922564 -0.9470694 -0.11312446 1.0507307 1.6553278 2.908769 -1.6534041 -1.4545972 -2.004424 -0.9226049 -1.681006 1.0174518 0.39857265 -0.60558975 0.38308918 -0.8958138 -0.13102624 0.83297896 -0.49105716 2.8876412 2.345676 -0.9115391 -1.9099692 0.08801764 -1.3258657 1.0279851 -1.3189275 0.9947734 2.4540184 2.7724986 -0.64840543 1.6105368 0.9986191 -1.382088 -0.9612401 -1.6733699 0.8358872 0.12942976 1.1799204 0.33741215 -0.1641998 1.738756 1.8597327 0.39381498 -1.2357954 -0.6053708 1.4487963 -0.8080858 -0.036887616 2.652648 -2.0523663 0.33695918 0.20024364 1.4268852 -0.56364644 -2.5483146 0.09275978 3.987285 -3.8015547 -4.120488 -0.6611101 -3.8267467 -4.1605854 0.5192974 2.113639 0.4629279 -0.59489703 -2.9315655 -0.62207204 2.4688432 2.0544677 0.17519854 1.2284716 1.5594347 3.4083858 -1.3096571 -1.3173727 0.11808106 -3.0051484 2.6029239 -4.23041 2.442234 -0.2796824 -1.7633181 -0.48758316 -0.11515149 3.4836576 -5.796258 -2.320842 -1.6559744 2.0929172 -0.527123 -2.4050713 -2.3543167 -1.9659845 3.483429 -1.3834863 -0.37242353 -1.6351907 -0.47031713 1.8456663 -1.5714158 2.0011795 0.1300694 -0.4914253 1.7779726 2.1990356 -2.3571901 -1.2218794 -0.4240749 3.1091933 -4.667916 5.0882974 1.574107 0.2654176 2.6488721 1.9612024 -0.101982795 -4.6880813 2.7239072 4.39793 -0.61741835 2.6004572 -0.357545 1.9260093 1.5627358 -1.6847028 0.5140235 0.7418911 1.6095423 2.8766942 -0.5897447 -1.3690107 4.204187 -1.6154075 1.1600246 -0.5159652 0.12853411 1.3734157 -0.7241806 -0.44503024 -2.5669813 2.5362697 0.29404503 1.5891556 -3.2133634 -2.133217 -0.47354573 -4.785266 0.18569338 -1.6863092 -2.995976 3.7982557 1.7571208 -0.27318442 -0.2948466 -1.199055 1.0755361 2.2201252 0.8816176 0.52706176 -1.0619302 1.5689029 3.962732 -0.84236777 0.104246944 1.2637179 1.3272334 -1.8660254 -0.18412656 0.60873294 -1.4113485 0.08232032 0.6478137 0.15624693 -0.19048354 5.3191204 2.2213166 2.4971178 -0.65623224 -1.9781692 0.07191706 1.8428068 1.8936045 -0.79766726 -0.5980829 0.6997818 -1.6622645 1.603239 1.908821 0.89053476 0.8330947 1.3832135 0.2373206 -1.1526303 2.059168 1.969677 -0.5694791 0.8966226 1.128221 2.958295 2.3136961 -1.5757524 -2.8552914 -1.5691681 0.11123515 2.7323399 -0.30869788 -0.14060004 -1.0383494 -1.943222 -2.3819394 -0.34032655 0.09436881 -2.8419974 -0.09517111 0.08270493 0.047152907 0.049562156 -1.020237 1.3445148 1.9761373 -0.7127114 0.041430324 -0.40805128 -0.10717277 2.308401 -2.4098024 -1.6623318 -0.48974514 -1.256336 -0.86138254 0.97906256 1.6460631 -0.62163854 0.26642832 2.6169968 2.1000557 -1.7024661 1.3180232 -0.5273706 2.2095485 3.6029944 -1.5674193 1.2475452 -2.2955644 -1.8120234 -1.0862356 -1.8100607 0.059577778 -1.3108901 -1.98008 0.5175265 1.2661334 3.7933955 0.8767599 -2.2929847 2.2833161 1.6724669 1.8725544 1.0135589 -2.1632652 0.27977264 -0.9858389 -3.2868924 -1.6526932 -1.1452601 -0.8995149 -0.79046416 -0.19340113 0.001994431 -2.0658686 0.371931 0.92381066 0.37122816 -0.061623752 3.2771168 -3.1476324 1.5784614 0.5019412 -1.000552 -4.222195 -0.4605834 0.014186278 2.750387 0.13348119	Asparagusate is a monocarboxylic acid anion and a member of dithiolanes. It is a conjugate base of an asparagusic acid. It derives from a hydride of a 1,2-dithiolane.
177730	3.191988 2.5607543 -1.1887841 -6.442544 0.23724794 -1.6574466 -1.6577713 6.3476334 -2.0959578 1.164183 6.019252 -9.811468 2.8841581 7.191689 1.3985355 -3.527098 4.1473484 2.800408 -11.159203 -0.3598975 -4.1375265 -5.841132 2.1417186 -12.163889 -0.5804421 5.0445623 0.97333205 11.43143 -6.6182513 -4.0086517 0.6487851 -2.8993049 2.2468324 7.0348005 5.1215067 8.315466 -4.3619323 11.336842 -1.8591955 3.9965134 -0.69209886 -7.749021 -0.16874447 -8.1144705 -5.6470995 -0.288731 2.3575754 -0.06809327 3.361302 7.9760838 5.878385 1.5017 5.334811 8.072148 2.5594687 -3.9700952 -0.5543692 -4.520499 -0.13605525 -2.233675 -1.8310592 -9.884743 -0.49902016 10.384424 4.2935605 -0.6680739 -1.7535431 3.4026742 0.7659546 -0.58217585 1.6722542 -4.208616 -4.7359786 2.1981187 -2.1363173 -2.6225297 -1.7421527 8.145733 6.211853 4.4984074 -4.267019 -3.4372282 1.1601977 5.980609 1.1238683 -0.63125414 2.0590622 -0.18184301 11.110388 -6.1036077 -0.50005794 4.451253 5.2196016 -2.2521589 0.8228967 1.9064355 2.124181 2.4498081 2.1562397 6.649342 4.329047 -3.1357026 -7.3263865 -1.0400223 -4.857828 4.9759455 2.3959463 -0.03577119 4.0865993 2.7332342 -4.626818 5.8872957 -6.979468 -3.1933959 2.2396686 -3.7237127 0.8908949 0.91871685 4.739156 10.5614605 10.386088 4.2230573 -7.1014967 -3.075939 5.537948 -13.698684 7.4270496 4.7728643 -0.4989563 5.8442903 10.160302 -4.78837 -7.1306534 1.9235635 9.2929735 0.017459221 2.7903337 2.7270813 12.648775 4.8981752 -8.091537 -0.75012976 -4.0725946 5.163139 10.049319 -13.58937 -5.2515936 8.238701 -8.598898 1.5973169 4.7050676 -1.5864453 -13.293673 3.6259034 -6.00695 2.648875 6.422911 9.080408 9.453974 -4.307865 -8.265736 3.0097876 -4.6811404 -7.9662404 8.42333 0.32141283 6.4882765 11.342173 -2.8061774 3.5444229 1.6800952 7.472364 1.4606677 0.5948875 -2.997482 -1.4681996 10.985421 4.749449 -10.048335 -7.929961 3.290344 0.2614748 -6.394943 -1.3613367 6.094417 1.0101136 -4.8224454 2.6452692 5.0602884 8.063538 4.4123735 10.586432 -3.009078 -0.74133664 -2.4763122 0.062425718 -1.1577281 1.3086958 4.329714 0.12832347 -5.186124 -3.6932514 3.6953948 3.8740265 -1.9234902 -5.9490533 0.48106787 -1.2953027 3.307197 1.1919876 -4.677052 3.308368 5.0424767 -6.6484537 0.7270739 -2.621139 -3.8951364 1.6424652 6.588584 -4.517952 -3.2641468 0.61698097 -6.8215637 3.9752018 -15.8642025 0.06306741 1.2981052 -3.1974773 -3.1431463 1.025928 2.504878 5.675174 -3.1898305 -4.8829827 -0.19839732 0.6868528 6.9448295 -0.020355955 -0.7669142 0.9633189 -0.1364843 -4.409171 0.7822244 -2.12658 2.1835449 2.7792819 4.8442044 -0.99173856 -3.2343287 5.3102016 3.099422 0.51994836 0.5597915 0.71663207 -0.7424345 -3.3153908 6.0035086 -7.584432 -4.491421 -6.375227 1.5853214 -6.3287287 -2.6687243 -0.6759195 0.308117 2.389793 1.1698912 -5.3214445 4.6597667 1.0840677 -1.8121747 -3.3963554 3.2829592 5.605147 1.5855894 3.6535866 -0.8908986 1.2366633 6.53647 -4.540787 -8.680798 -4.015506 -6.4490833 0.34131536 8.550165 -0.022393376 2.7462902 0.80233616 7.2613645 3.214966 6.173658 3.2187538 6.897841 -1.4797359 2.3115757 -8.364423 5.6485076 -0.09807274 2.0053208 4.053469	4,5,6-trimethyl-3-pentadecylcatechol is catechol substituted at positions 3, 4 and 5 (4, 5 and 6) with methyl groups and at position 6 (3) with a pentadecyl group. It has a role as a hapten and an allergen.
59	-0.42504528 4.7293158 0.6738995 -1.8273686 -0.85063535 -5.7484765 1.8244641 2.5564685 0.85431784 1.0722966 2.721821 -3.201136 -1.091724 1.4240079 -0.6728019 -0.3974602 0.36478063 -0.54000413 -6.8065677 4.376145 -3.6461048 -3.976035 -3.5527563 -2.4593604 -3.0009723 0.6057139 0.33804446 2.2496486 -0.9850754 -1.7846625 -0.35410422 -0.79118496 0.88040715 2.4178 3.4235864 2.8367624 -0.26490027 3.5208852 -0.16395739 0.9774452 -2.6683168 1.2455959 -1.8808862 -2.0811143 -3.9413056 0.6639681 1.1704144 0.86141294 -1.4997858 2.4436908 3.526167 0.17982137 1.0300901 1.6863704 3.614627 -0.47927082 0.27285102 1.0416744 -1.9142736 -2.581285 0.30488855 -2.8149068 3.3854456 4.701742 -2.0892859 1.8920131 1.568968 0.42108744 1.7892859 0.60041547 0.4434524 3.0660348 -3.830896 1.188941 -0.74261636 -0.49311543 -3.440489 2.276825 -0.28484985 1.8142501 -2.0087197 -2.496552 -1.0979556 0.5582005 0.4149263 -1.80315 2.0014117 2.6849165 4.0086765 -0.028308347 -1.0227429 -1.2612597 0.52713233 0.8863187 -0.8403044 1.3605423 2.9477293 -0.9131727 0.21419379 -0.16278702 3.4656506 1.484163 -3.6635811 -2.4705307 -1.4487586 -1.6165991 -1.0426611 1.2083337 1.1559983 2.3260474 -2.397955 -2.247752 -1.1479924 -0.1334567 2.2122002 -0.91359925 -0.7002171 0.52392733 1.3439595 1.7303336 2.3664696 1.2419744 -6.3911076 -0.45562094 0.32888156 -2.6330693 4.5349092 4.4633713 -1.8541915 1.6637938 1.9318712 1.7850095 -3.8171103 3.4033003 5.7349176 0.34535292 2.2544534 0.12205239 7.368574 1.4013089 -1.2919837 0.5697265 0.05521588 2.6463137 6.4861393 -5.578375 -1.8309954 5.033879 -2.6310658 2.0599537 3.0223577 0.45078874 -5.1668115 0.23317514 0.23650436 3.001002 5.714915 3.8513315 4.796218 -1.4827445 -3.4266725 0.21482772 -3.3839924 -1.5283003 0.5609094 -2.8956535 7.4589076 0.94679064 -2.9834452 0.437937 1.9836758 3.2301805 3.0125616 -1.1279176 -1.2429906 -0.8612597 7.0796604 3.3331563 -0.7988498 -2.0047634 -0.5068599 -1.6371515 -3.5639563 0.7005877 2.9381692 1.1467011 0.9941055 -0.7398831 1.6218324 -0.08674053 3.2731092 3.8632777 2.3987865 -1.5004339 -0.95238686 1.9216543 2.8766403 0.44700143 -1.4258374 -1.1998963 -3.483911 -0.44759664 3.4564846 3.4560728 1.6592611 0.2748561 0.15617265 0.55804646 2.186116 3.683159 0.99382055 -0.023609191 -1.3666158 -0.6063308 0.61720955 0.5804473 -2.5649636 1.4623137 5.2829814 -0.37978274 -2.1401665 0.112556055 -1.4221851 4.0433474 -3.1114328 -2.0485215 -2.256666 2.565451 -1.705078 0.56705576 0.74064314 2.531571 -2.163822 0.3848806 -0.73513216 -1.2864981 2.6256495 -0.8405486 -3.0462608 -1.2116153 0.22209302 0.3321272 -0.19117434 -0.7662432 3.5545387 -1.2935338 -2.2271802 -1.2794136 -0.33755195 -0.37327254 2.5339282 1.1231227 -0.7567959 1.0838262 0.20160624 -0.06758277 0.6229028 -3.7143817 -0.110967726 1.6747444 -1.0559794 -2.4956765 0.87317044 -0.05408487 1.6865968 -0.8128408 2.7634912 -0.96339864 0.97465414 -3.067043 -0.0066836327 1.6654853 1.4463385 -1.5017638 4.833147 3.9024124 -1.2546452 -4.0972695 -0.5061405 0.30885124 0.33859238 -1.5894704 -1.4269031 -0.16778806 2.831606 -2.8100176 0.8055387 -0.39985335 1.8384331 -0.46407157 2.955171 -3.4245946 3.0811074 -2.9962926 -0.3708924 -3.3095443 -2.3205514 0.41023618 3.7919405 2.5421498	2-phosphoglyceric acid is a monophosphoglyceric acid having the phospho group at the 2-position. It is a monophosphoglyceric acid and a tetronic acid derivative. It derives from a glyceric acid. It is a conjugate acid of a 2-phosphoglycerate(3-).
86289130	10.526522 20.267567 8.034338 -13.921431 3.6354232 -24.290606 -4.40763 15.665963 -1.7573624 10.780835 17.093021 -16.826254 -2.590508 0.14570904 -1.3264531 -11.063086 1.342361 9.228163 -30.82942 6.6145134 -18.603128 -15.67501 -7.6449933 -25.116217 -15.112193 15.024378 1.3745909 21.007048 -12.820893 -14.129027 -0.105806954 -10.422299 -2.3586452 15.479513 26.325243 11.210239 -7.430254 31.777212 -4.5198927 12.563519 -13.9969635 -14.02639 -5.307443 -10.40494 -23.38581 3.2331257 -1.1911533 7.094801 -5.6617475 15.940178 26.31221 4.0844564 19.336891 11.830781 21.234964 -16.039774 0.6184381 -1.1323986 -8.705187 -9.33427 2.6481783 -25.00743 2.871719 28.524452 9.815426 3.8433006 3.3086033 -1.3119237 11.487565 -9.042303 0.46947205 1.5219983 -18.844753 13.793279 -4.3724036 0.26582688 -16.684227 16.854944 4.6881256 5.3189273 -15.630872 -10.816747 -2.5787733 10.72549 3.65533 -0.64961416 16.265764 11.732167 28.630358 -13.194204 3.7555876 10.514284 12.062432 -3.215061 -5.3699427 -1.888029 16.820845 -2.1257684 15.240417 11.378739 18.7411 11.458902 -17.506367 -3.5694952 -17.32779 6.739898 3.9564242 -1.5580449 11.610939 22.378721 -17.05446 8.752797 -15.172397 -1.4884316 13.189083 0.10508472 -6.977929 4.984011 19.924541 19.040173 31.995125 5.297831 -25.717325 -1.8937794 12.355436 -40.585033 25.58943 29.138624 -1.4071442 21.216005 23.286531 -10.263109 -15.233391 17.051208 27.321327 -1.4308857 17.789246 2.6120064 33.943466 8.648456 -12.8753395 1.1709833 -0.6129366 11.7585745 34.180916 -34.25757 -9.042796 33.42596 -22.89839 3.777708 14.247216 4.567749 -23.045418 0.93204534 -8.166012 11.815639 22.905472 28.604034 38.826912 -5.05088 -28.056076 9.094721 -19.560854 -14.281054 17.801704 -4.313628 26.16424 20.53704 -22.39654 13.566897 17.347126 26.220306 1.9522507 -0.3875361 -6.035791 -3.2993343 34.471382 15.228104 -14.895967 -22.958286 -3.4696398 6.1971755 -14.670116 0.08124555 12.300113 5.132408 -0.09119234 -1.9300733 12.16467 14.683489 6.948821 32.86847 -0.4933775 0.8288112 -4.954779 4.1327167 6.9205866 12.341509 3.2224412 3.4078557 -18.801685 -4.9641833 12.979569 16.691406 9.933595 -8.576363 1.6185496 3.415429 6.8325944 12.622624 -8.795006 -3.854009 4.548774 -16.819067 -4.673708 -0.4587676 -11.666406 -1.7538562 26.491121 -7.1393323 -10.9515505 7.1546717 -12.291159 14.77029 -35.84144 -5.0960784 -12.605397 0.28385854 -10.506663 12.093369 1.8607211 10.280471 -9.319612 -9.169807 2.129892 0.64046824 32.63871 -5.174033 -12.957175 -2.1099982 -0.74221754 -4.242444 6.028792 -9.08435 15.11029 6.218548 2.878833 -4.9633546 -4.4860706 12.67841 13.281655 -2.2503564 -3.466224 4.047685 7.104288 0.8606708 10.032116 -24.132584 -14.305874 -4.9099917 2.0177534 -11.705475 2.4915442 -10.41304 16.662117 -3.502056 1.6548657 -10.20567 18.095495 -9.111921 -9.437853 -1.8144652 8.869001 -1.0895948 13.477307 30.249132 -7.0297813 -20.305618 16.721554 -2.3809967 -2.0891678 -8.090356 -12.201298 -5.4470835 21.78267 1.6361563 3.9067802 -11.31771 13.417324 9.4383955 19.805565 2.9704907 19.50973 -3.9083996 11.046507 -18.914326 3.829076 1.2134665 12.51897 13.6815815	1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-) is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate.
25202075	-0.06644611 0.9387878 0.33835006 -2.2713351 1.2861923 -2.5258756 -1.6237444 2.4042022 -1.3843399 2.0784411 1.9697832 -2.9276226 -0.0283449 -2.312383 -1.3715053 -2.780373 -0.899523 0.3605708 -2.8941913 -0.3856144 -2.173444 -1.1866298 -1.9448475 -2.9261088 -0.017572712 2.4868007 0.49354646 1.834456 -1.6395999 -2.0860467 -0.22558856 -2.680374 -0.12744749 2.310014 1.7548817 0.5431712 -2.0019212 3.237398 1.0803891 2.2467818 -1.4834841 -2.9758248 -0.80025476 -0.9265056 -3.991521 0.24546137 -0.5707594 1.792871 -1.2553161 2.6602592 2.0003326 0.22623086 2.1038473 1.9398906 0.9717298 -1.5868425 1.0278037 -1.1242833 -0.8652121 -1.1627712 0.5647115 -1.6842046 1.0424991 1.572625 -0.28408116 0.85753655 0.5972215 0.20682015 0.7947425 0.07599805 0.5207484 1.2450675 -2.2715087 0.112861246 -1.0596601 -0.41626287 -0.9661978 0.6953121 0.44772938 2.6566885 -1.8708129 -1.9215739 -1.4601823 2.3581443 1.2069888 -0.41677287 1.7014822 1.9401213 1.8753682 0.44822517 -0.2801621 2.3798888 0.11838494 0.34373394 -1.6567208 -0.6395814 0.32712722 -0.18565682 0.09469822 0.6373221 1.3007022 1.2324836 -1.7043824 -0.83539665 -1.1557949 0.20181413 1.4911224 -0.9304624 1.1692137 1.7823689 -1.3290703 0.2148842 -2.0137696 0.76446897 2.03604 -0.24870104 1.3383694 -0.030744046 1.3788428 2.012192 2.9495702 0.12838253 -2.6833775 -0.32899106 0.21798488 -3.6868553 2.7006834 2.6694903 1.2241839 1.1362071 3.5507274 -1.0197567 -0.9245844 1.691087 1.2962557 -0.46040648 0.91228616 0.8974637 4.9687986 0.4481386 -1.2479484 -0.65161353 1.0503099 2.4194932 3.0976388 -3.055844 -0.7382072 3.6652422 -3.2822168 0.7006615 1.2110243 1.3020587 -2.5189161 -0.5642981 -0.4131761 0.67994106 3.249461 2.6870806 4.13302 -0.53098536 -3.5887873 0.26394832 -1.1358781 -2.496079 2.1777015 -1.5911977 2.3180552 2.3247247 -2.687478 2.1660967 0.45328242 2.3022046 0.1521235 -0.3234697 0.46755576 -1.5680785 3.617145 1.8098003 -2.6665692 -4.5784616 1.4862326 0.23240565 -1.2626568 0.006481029 1.9387631 0.5982632 -1.2272029 0.17128292 2.1386013 2.768486 3.049435 4.416548 -1.0894072 -0.34683397 -3.034895 1.0162761 0.3444258 2.493339 2.1028702 0.7703811 -3.4267085 -0.8204314 0.88119304 1.8350035 -0.56696784 -1.8993675 0.7865019 1.3543484 0.541766 1.6501747 -1.0356607 0.43291962 0.6998538 -2.500197 0.53446496 -0.3768823 -2.3512447 -0.65101975 2.5190303 -0.3605173 0.13208103 1.5292097 -1.8667259 1.632679 -4.423367 0.3907024 -1.4683529 -0.79880065 -3.10905 2.2033973 -0.99578893 0.59195435 -2.7286983 -0.9536526 0.95485413 1.3925308 4.188071 -0.47998643 0.28140736 0.95265806 1.0728364 0.9653272 0.03693536 -0.47164664 0.3180993 -1.2460716 0.061461717 0.68095064 -1.3540708 2.269075 2.5450413 -0.57804734 -1.1997327 1.4653944 0.7720234 0.68460155 1.6625531 -3.6702805 -0.1887842 -1.8231657 1.0665351 -2.0175157 0.42253664 -0.82597244 2.0662024 0.27591568 0.48074874 0.17971799 3.0836918 -0.43963194 -2.6718273 0.7081918 1.6154323 0.7633805 1.074486 1.164521 -0.30408347 -1.0287112 0.03314369 -0.9503919 -0.7493375 -1.0750579 -1.3493688 -1.7296056 2.7973042 -0.3825637 -0.042322636 0.17401797 1.7419398 -0.11257285 3.4376476 -0.105191804 1.126635 -0.43271393 0.65983963 -3.0100908 1.4483095 0.013551205 1.6405028 2.038113	5-ammoniopentanamide is an organic cation and conjugate acid of 5-aminopentanamide, arising from protonation of the amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-aminopentanamide.
2882	-3.0431068 7.95347 -2.8714461 -3.927504 -1.1566713 -11.39604 -11.0686455 6.7959266 -0.7001044 2.1441236 8.631231 -10.937616 -2.016726 10.48731 6.8679 -5.0309234 5.665203 0.91220427 -17.904078 7.907464 -7.4209223 -6.882462 -1.4541203 -10.523355 0.28547043 -0.8810263 -1.8043094 9.554803 -5.986986 -8.25944 -0.646383 -3.1164222 4.6427927 6.400184 2.202389 8.941634 2.5021496 6.2430778 1.5670474 1.1957092 -4.0335298 4.4236684 -1.8909266 -8.7520275 -0.15928207 -2.2279506 9.890795 -3.9054146 -0.97299385 8.183048 12.511796 0.74572945 4.560989 6.747575 0.40467232 -0.73519665 -5.0838127 -7.107356 -5.3210454 -1.8441923 -1.2448096 -5.8642383 -1.5822209 4.457608 -2.81837 2.329781 3.4737077 2.0512984 1.3898282 6.1844177 4.6351323 0.5437269 -3.5377567 1.8501859 -5.604935 -3.5135577 -10.063461 12.343249 9.8072405 12.44024 -0.5412815 -7.5329566 3.125511 2.3495016 1.4830716 -3.4148078 -0.2709545 1.359552 12.837673 -4.4090858 -2.4476871 -8.044289 -0.09040888 0.5967105 2.350349 0.7985338 1.7789605 -2.4396226 -6.0431223 0.620472 -2.8704147 -7.434359 -9.534979 -4.4751763 4.5891824 1.3119595 0.3483832 -5.5776772 1.8428481 0.6879996 -4.0165844 -2.8242843 -7.0818663 -0.7498034 10.0733 -4.224028 0.5058716 1.6453689 4.6884623 10.041544 6.496745 -0.37831992 -8.469032 -5.452615 10.312085 -10.407616 10.254155 10.672673 -5.447727 2.714972 7.890334 2.9916015 -10.744584 6.7055063 14.47569 5.9177523 -3.5067406 -5.371994 6.5491076 10.559748 -4.1652293 -5.938022 -2.3639233 9.078972 17.34686 -10.887939 -0.39995813 4.5447283 -7.978266 -0.27474162 11.863694 -4.6896067 -16.932772 2.5602994 -3.6291094 1.8969339 9.263426 3.0892692 4.4560785 -10.040181 -6.945962 -0.3063855 -4.6583266 -5.307158 14.675221 -6.666584 15.897927 6.9878798 -7.4233017 -3.432799 1.8631966 2.8780324 9.89675 -4.1865754 2.1959321 -0.76656044 10.667214 3.74717 -6.985237 -0.1396212 7.8027444 -3.0670767 -12.361474 -1.8371394 4.242007 0.56925154 -8.373589 5.9185915 1.547673 2.3611872 7.774279 -1.2564924 0.22664241 0.7546079 -8.171905 -2.2590191 4.3549147 -0.044100285 -2.3019485 -2.536666 -3.54576 -9.965071 -0.27492312 7.891503 -1.0403745 -0.40501818 1.292814 -4.7559886 6.4097495 4.763243 -3.3381956 7.050081 2.1483376 0.33858806 6.8252716 2.9951005 -3.6691754 5.2851777 1.268779 -5.4230843 1.5766262 -8.045377 -10.516139 -2.5677094 -12.468513 -1.499294 9.137776 -0.98152757 1.133101 -4.552227 4.1122203 14.837973 1.5318053 -4.5924993 -3.6666846 -1.968529 1.1144595 1.8591214 -3.1278534 -3.3137693 2.314877 -8.471831 -7.0980697 -1.7688338 3.8379557 -4.9831643 5.9476423 0.99729013 -6.9849024 3.5927215 5.632129 7.678368 6.9702373 -1.5542005 -7.250325 -1.2234046 7.296535 -9.544722 2.0394664 -10.59719 0.8116777 -7.4899344 -4.701069 4.9553623 -8.352188 -1.5511882 -2.8265655 -0.122640476 2.4312387 4.523003 5.8793254 -3.1244078 1.4730163 12.7771 16.713587 0.15314567 3.5118384 3.739419 0.99885136 -1.4385886 -11.23371 -8.136894 -5.229107 8.090931 8.866314 -4.598151 4.464724 0.09411521 10.551787 1.38771 4.159894 0.37287974 12.50689 -5.2845025 4.684037 -6.61883 1.3737221 -1.6240947 4.0209866 8.542281	Cromoglycic acid is a dicarboxylic acid that is the bis-chromone derivative of glycerol. It is effective as a mast cell stabilizer. It has a role as a calcium channel blocker and an anti-asthmatic drug. It is a dicarboxylic acid and a member of chromones. It is a conjugate acid of a cromoglycate(1-).
70789034	5.1401625 13.702757 5.841223 -14.341289 5.692545 -19.939274 -2.8361526 11.927514 -4.304648 7.4499726 10.655471 -19.16975 -3.3635805 -2.0830514 -1.866282 -8.079897 -1.9411688 6.3486395 -27.916533 3.9939947 -16.280142 -15.913979 -4.7142973 -26.759401 -10.198024 17.890385 2.8603919 16.426321 -10.140247 -13.219171 2.6170318 -9.710088 -0.296992 16.013367 21.105576 11.155358 -11.251082 30.614965 -4.624273 14.519769 -11.676428 -17.08146 -3.0906706 -5.0227747 -21.457293 0.4807948 -4.7666974 9.313802 -2.720311 20.931108 18.851063 6.217071 15.999131 10.333923 18.417265 -14.166843 2.5402346 1.9961796 -2.1269548 -7.367729 -0.15202534 -24.82631 5.7523837 26.256832 8.929471 1.5077479 0.6144017 -0.7588595 4.2642045 -7.2158513 -0.8896483 -1.2842526 -13.863945 13.65922 -3.8488169 -0.97472197 -9.546677 14.89921 1.8873417 3.5822284 -17.026098 -9.222833 -1.425349 13.905908 5.3827505 -1.9999695 13.79021 8.187904 26.407494 -11.53299 4.6474957 10.948757 9.805689 -1.4891915 0.93802196 -1.6513222 8.91034 1.0433102 11.089994 13.862443 15.4395075 11.284496 -15.963984 -1.8435227 -11.418454 8.944732 2.9053283 5.5448422 8.126824 19.618212 -14.449561 12.100445 -12.778077 -3.1035905 10.927264 -6.3601418 -4.687306 9.204122 17.102848 21.064346 26.697836 8.534397 -22.817522 -2.433475 9.237273 -34.459843 20.743155 25.333439 -2.9215648 16.348059 21.875147 -9.586641 -12.611901 14.756193 23.440147 -3.9504561 12.618615 2.5830493 32.505505 3.2675898 -14.919355 1.9124662 3.135899 10.93278 31.621763 -30.367083 -12.2226715 28.417393 -21.39264 3.8349607 12.684031 2.1985924 -17.881931 6.688925 -10.353529 9.514887 20.988373 24.40158 35.596157 -3.912682 -25.537773 5.36819 -16.759363 -14.341406 17.05491 0.48926714 24.639494 19.178574 -14.75513 13.283426 12.446999 23.813644 0.81355715 -0.48669344 -5.9608617 -1.4756151 31.745481 16.019033 -23.953077 -26.062105 -2.7941742 3.696425 -13.479085 3.412271 14.288048 6.5041533 0.4590558 -2.9100246 11.65125 16.709816 7.9908133 27.476461 -4.8184276 0.19674343 -2.01755 5.8781643 1.7670578 14.190822 8.338009 2.4155266 -13.497823 -3.3059638 10.0931015 12.823527 6.611354 -13.620555 0.36040965 2.4268174 2.243869 6.855078 -5.711523 -3.2207744 5.94721 -16.48169 -3.419365 2.7500687 -15.930099 -1.1194397 20.410275 -10.1444845 -8.029309 7.9522095 -9.3228245 12.491915 -34.606647 -2.6294065 -13.459382 0.60503453 -10.750319 15.619702 -0.25397354 4.957965 -11.299205 -6.565591 0.5715996 0.22788751 26.86993 0.8850137 -12.193558 1.1578819 -2.8124802 -7.5568533 5.663191 -6.3340077 13.538254 7.7249346 4.488569 -8.646644 -7.436144 12.446883 12.482042 -0.74260825 -4.1527123 8.195787 5.9466853 -0.76968884 10.064154 -21.557583 -15.715335 -5.127348 0.44161075 -12.218828 0.59136033 -8.321966 13.44333 -2.0788836 4.2139187 -10.964913 19.094116 -7.6611533 -9.777838 -5.795185 3.0339458 2.2534785 9.937258 27.730907 -9.161712 -14.162785 17.018011 -4.427831 -6.2129655 -5.9058237 -6.4502244 -5.232212 22.393272 3.1581419 0.81084555 -4.0997157 15.865621 11.0583935 17.980568 1.5899019 19.80307 -2.2870326 7.903131 -20.91569 7.899197 -1.6573262 13.0810375 12.0863085	Ins-1-P-Cer(d18:0/22:0)(1-) is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as docosanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 40:0(1-). It derives from a N-docosanoylsphinganine.
222778	1.7156575 1.4779246 -0.036608204 -2.0210574 -4.2821054 -3.944307 -3.2033412 -1.4210498 2.9888744 4.5694814 4.7063317 -2.3511527 -1.5099205 6.215909 2.671488 -1.0475332 6.824579 -1.6171105 -10.34734 1.7681631 -0.334067 -8.459358 -6.3566365 -0.8684325 -6.169496 0.6895244 0.08971419 10.722042 0.80579764 -4.1554008 2.8830068 -1.0929928 -0.05606889 3.6117697 9.747991 -0.41362667 -1.3625008 4.3316073 -0.76312095 -2.781775 -2.2096024 3.2653706 4.2054143 -3.9387903 -0.61690307 -2.686483 -0.056271724 0.32135186 -0.56899375 5.8559346 4.6975937 -5.1106153 5.0477886 1.6655893 3.4235349 4.6943192 -2.5399086 4.0781937 -2.3107727 -2.003423 5.588038 -5.6778407 -0.91568965 11.11087 -3.7703962 -2.33981 3.8838003 2.2680533 3.196408 -3.1623867 -3.0575867 0.19007248 -6.4404316 0.74768686 3.0272248 -0.7731285 -4.3342853 8.232582 1.5045099 2.2062888 -4.4686356 -1.0673249 -0.10510832 4.983004 2.2767446 -3.5671518 3.199696 -3.7426567 6.7125773 -1.9538033 1.3870656 0.19011885 0.45465907 0.39030543 -2.0463164 1.804555 2.2398145 1.8908349 0.20643249 -4.1197033 2.801788 -4.9712324 -5.5567513 -0.4859479 4.6209044 4.8553767 -0.8780956 -4.8529906 -1.3289146 4.8765283 -3.210448 2.0998309 -0.67304957 -1.6390607 6.6594524 -4.384959 -1.7297093 1.9828978 5.876774 6.08775 2.5516944 2.4217412 0.050041378 -0.012909889 5.2722282 -12.037198 8.012062 3.4848356 -4.5371046 7.00006 0.81434643 2.1786618 -8.857343 7.12417 10.199004 2.1934428 2.5671158 2.7769916 9.364774 7.8877273 -2.9284365 -1.0798419 -1.0193043 2.7024338 3.3275619 -7.9658647 -3.874683 4.794065 -6.170541 -1.2561507 -2.4363096 1.6329732 -7.260576 3.700049 3.2978587 0.37224498 6.020334 5.156147 9.365223 -5.1908436 -9.04023 0.4821931 -3.0078788 -4.053215 -2.4513407 -0.3133347 9.94152 6.286127 -7.969927 -1.0669363 3.9968786 7.3957353 0.94233894 1.4178395 -4.7008924 -1.8768317 3.6192408 7.0016675 -2.175887 0.21224152 -4.2210674 1.8614616 -7.3035336 0.14099288 3.37259 0.46771297 -2.19812 0.4650982 2.085146 -0.017585754 3.0152886 3.6632988 2.457425 -0.9819639 4.5548067 1.3762171 5.743616 -0.6797953 2.6327925 3.832645 1.881258 2.1336532 2.3171093 7.7935257 2.5568047 0.87694526 4.2491803 -1.5419358 0.6327714 2.8544347 -0.2350189 -1.532779 -3.0099263 -7.2872777 0.65883166 2.4000864 2.1454682 -0.7866828 1.4379051 0.6353111 2.411849 -2.2231498 -3.183287 3.059898 -2.1729512 -2.790426 -3.6795833 1.854042 1.9170605 3.31482 1.2431488 0.60313314 1.477371 -0.7989588 0.97370934 1.1480522 2.9648108 -0.6200424 -5.9892097 -6.987315 -2.1401644 1.417848 -4.1453166 0.49990174 -1.0349436 -0.7587564 -0.4173948 0.54679215 -4.078493 -3.2447581 2.1955876 -0.0092421565 -1.491982 2.8330667 2.1880214 3.985231 1.8623446 -3.984686 -1.5105423 0.73491466 -6.257397 -2.31916 -1.9839541 1.063586 -0.5919453 -1.2418995 1.4594898 0.83758044 4.3539543 -0.56918806 -0.65492165 -2.4678087 -0.5528416 3.2769918 6.3734975 1.9290696 -0.8509041 1.0178686 -0.5317932 -0.019846909 -6.949673 0.52773297 -2.2882285 2.704549 1.8375686 -4.828504 -6.3073525 -1.201431 7.348466 3.1956234 4.121488 -2.3610275 10.963306 0.8389797 -2.3975654 -10.317295 0.33318058 -1.8379251 2.483044 4.7921247	Fumagillol is a sesquiterpenoid with antimicrobial properties. It has a role as an antimicrobial agent. It is a spiro-epoxide, a secondary alcohol and a sesquiterpenoid.
135511888	-1.8756168 6.0797043 0.55140126 -0.09867526 3.73682 -10.639993 -4.550875 3.6376472 5.3272433 2.5487843 2.717948 -8.281275 -2.4661536 10.017519 3.7375176 -0.6586132 2.265854 -2.1734982 -15.514231 5.573697 -6.7361865 -5.6452193 -9.2446785 -4.541554 -5.1695104 2.0434694 -1.8810506 5.2766814 0.019463278 -6.540401 1.3766865 0.38782242 2.6117215 4.043425 9.401912 -0.022623882 -1.1345991 5.0854545 2.9062924 -1.2928833 -3.6267076 -0.4743271 -0.8241709 1.3637904 -4.980568 -1.0220084 2.5915637 1.874366 0.7887753 5.3725257 6.098312 -2.7537248 4.687724 4.0865593 6.2614703 -2.9763434 -0.3543351 -1.1696763 -3.817657 -2.4617388 -1.5143847 -3.4676945 2.857638 3.172924 -5.168406 -0.2620972 -0.31367904 3.2266202 -1.5882368 -0.57229453 0.027032524 1.0580677 -5.0277843 -0.091591924 -1.4382123 -0.1685422 -6.813716 3.9839005 1.7766804 2.896577 -2.7521846 -2.33715 1.3764635 5.7792706 -0.57618266 -0.007652309 5.4334307 1.586987 3.0254784 -4.964447 -2.2935433 -0.5558799 1.2049547 0.09914049 -2.1270585 -1.428616 1.2290924 0.6058333 -1.3938726 -1.5662594 -0.7376964 0.9172855 -6.3156085 1.4067092 5.9981337 -1.0131259 3.5676117 0.6564276 -0.2664046 6.7428017 -3.3739512 -0.931303 -1.1388079 -2.537245 6.549167 -4.6269937 0.72553277 1.9013978 9.629405 5.487039 6.450265 0.2258552 -9.614077 -1.9305376 6.1872063 -7.759094 13.0011425 3.3360484 -1.9061618 5.989315 3.0730627 1.6630051 -7.6127825 8.27687 12.844064 2.8127165 3.1391041 -2.1149979 9.045186 10.449786 -0.03771627 -2.319964 4.3099527 6.773384 11.11812 -2.5898821 -3.2484977 9.199135 -9.806948 0.5920959 5.6218266 1.485244 -11.995824 0.7091595 -1.5976381 -0.7206551 8.092279 4.3922696 7.945547 -5.47624 -5.6698856 0.7872407 -8.936631 -3.5790532 2.7163255 -7.100787 14.295282 5.0459585 -3.1158981 -1.6173043 0.33607784 -0.60503805 6.2018576 -3.791588 2.6588366 -1.4666759 3.9585989 1.6817214 1.3925195 1.6498859 -0.502767 -0.24430728 -0.62153304 -2.6982164 6.6370115 -3.877821 -2.3359044 -2.6395607 -0.10977055 -2.8022358 9.933642 0.5282309 -0.5766976 -1.1971655 -3.4258058 2.7898245 -2.541998 -3.5550165 0.7112525 -1.5204654 2.62499 -4.671578 3.6426804 6.2175617 0.23923525 2.08872 1.8393157 -4.4064837 4.389618 4.457487 2.1749682 3.005982 -0.31206256 4.7787375 1.4601079 7.116689 0.66907626 3.3923073 -0.41630125 -3.6029282 -0.5946652 -9.307267 -3.1976092 0.932627 -6.1383324 -5.385347 -1.5928468 -4.419632 2.8788903 -3.2500772 -1.3250351 3.1854331 0.25043118 -0.1543284 -1.1640645 0.8391504 5.3279657 0.6658969 -0.29281348 -1.76965 0.7055293 -5.664609 -4.227647 -1.2761867 3.591609 -0.5849181 3.6032174 -3.0584936 -2.5700424 -1.9068648 5.2127256 4.043925 1.2104725 1.1516104 0.044258595 4.862452 1.1289558 -11.014695 -3.7892914 -1.4546696 -2.5682528 -2.649938 -3.2153249 1.7772677 -1.4947987 -0.96829253 3.4244857 1.7512532 3.2160332 1.2376842 1.6159362 1.356067 3.6400132 2.9261851 10.022584 1.2576607 3.9894238 -2.5155919 -0.23775256 -0.74807394 0.21141313 -4.6521425 -1.7986023 1.1436988 4.5194306 -4.9041266 -2.1983314 -3.8738701 4.126963 -1.3587463 4.2766476 0.31158012 7.7488217 -3.3057835 0.8583823 -5.0130434 -1.0225676 -0.044901226 1.1760274 0.94780964	5'-S-methyl-5'-thioinosine is a 5'-deoxyribonucleoside consisting of inosine where the 5'-hydroxy group is substituted by a methylsulfanyl group. It is a member of inosines and a 5'-deoxyribonucleoside. It derives from an inosine.
135398679	-1.7165742 4.1248794 -2.3078563 -0.324586 0.7971739 -3.5605848 -3.6862338 3.942763 2.649091 0.5363793 2.3228624 -5.978399 -0.2993481 7.929114 0.57925147 -1.3982242 1.2324855 0.26287353 -8.630329 2.566531 -3.4256773 -1.1316293 -4.1600614 -1.7726722 -2.576564 -1.0807663 -1.5544127 2.6830828 0.0720155 -3.6160374 1.7285328 -0.009890646 2.2776077 3.4591098 4.492158 1.6280966 1.0597607 1.070549 1.3001989 -3.1615505 0.9776406 0.72411203 -2.1774414 -2.6389718 -3.3626869 -0.0303704 2.137037 0.22953403 2.538674 -0.0065219253 2.9822829 -1.9167527 0.8995228 3.084982 -0.42783278 -2.600922 0.6225256 -4.047578 -3.978215 -2.6402388 -1.3316902 0.6718796 1.6720604 1.4606248 -2.7885587 0.14212789 -0.68527895 2.9152436 -1.3205619 2.4256475 -0.07894358 -0.75430804 -4.0951967 -2.2575514 -1.8235406 0.35289073 -2.6139522 3.965065 3.764511 4.037744 -0.2048184 -2.7680726 2.0195975 3.784681 -1.8339552 1.0708637 2.9993439 0.8099718 2.1031547 -4.257016 -2.9534876 -2.273244 1.5387999 -0.6453432 -1.4868302 2.0311048 -0.14625807 -0.7007839 -1.0309085 0.31699675 -1.0558563 -1.3125252 -3.6459599 0.72013676 2.8776665 -0.9700094 3.9496017 0.054210186 -1.2731794 2.8112762 -1.532125 -1.8415716 -2.6689537 -3.3273637 5.8342857 -1.6741413 2.681668 1.1803192 4.0650177 3.8521976 2.9865758 -1.4117825 -6.1975803 -0.0038983002 4.1349096 -1.6113493 7.3124256 1.1213243 0.49742717 3.886103 3.0555196 0.49298674 -6.0845337 3.0102417 7.936121 1.1851041 1.5899414 -0.6260284 4.7252665 5.961729 1.1798682 -2.8625307 0.93184024 4.3164287 4.7334204 -0.3279492 -2.0159516 5.064491 -5.60943 -0.3021986 4.421989 0.15473443 -10.094166 -0.18747011 -1.8808577 -1.5252926 4.6612225 1.6862073 1.8561758 -4.6294556 -0.012980953 -0.7567814 -7.045623 -1.9303883 1.9350346 -5.528777 7.07005 3.0747952 -0.26934573 -1.3153505 -0.62165 -2.4252965 5.312391 -2.8826447 2.7695026 -1.5951127 1.1961321 -0.28547114 1.4875877 2.2644823 1.1975068 -1.692279 1.4391783 -2.32546 5.554331 -3.7977405 -2.053371 2.271997 0.18892483 -2.291302 7.633613 -0.25726765 -1.703339 -1.7336215 -2.3185606 0.17461094 -1.8400927 -2.7328093 -0.9462406 -0.8120298 3.73278 -3.9088845 1.9115722 1.5974019 0.85148966 3.2768037 2.0861595 -3.8864117 4.519357 1.138368 1.4894658 4.4758177 2.4513044 6.466438 2.902171 4.2027535 2.1050196 3.9860544 -3.0745182 -0.89334583 0.5973127 -10.614257 -3.3476627 -1.9360468 -4.6698213 -1.7602813 1.9626508 -5.36703 1.2197214 -3.6156318 -2.0419664 3.3003755 -0.87677795 -0.9098576 -0.66012067 0.48269397 1.7639098 -0.3258403 2.7529416 0.34304404 1.7755083 -5.741537 -3.401331 -0.49725914 0.68759954 -0.6583874 2.6829102 -0.20664799 -0.5426958 0.14031583 3.9752634 2.0905156 3.1856396 1.1705909 -1.6140909 2.2545166 1.086171 -5.365068 0.12960291 -3.3414052 -1.0969353 -2.0830638 -4.4609795 2.7860696 -3.043444 0.74540323 -0.5588104 1.8157544 0.55763614 1.7670355 1.265235 1.0066353 0.94287163 2.2366524 5.233751 -2.4065552 3.2526536 -0.025023213 -1.5230782 -2.0909421 -1.4437069 -1.9759092 -1.502716 2.123392 1.2446594 -2.544751 -0.3435617 -0.3793881 0.52342314 -2.6326137 0.7526988 -0.93413466 4.180665 -2.958451 -0.44687766 -3.144742 -0.5574688 1.6901332 -1.0315703 0.32743967	2-amino-7-methyl-7H-purin-6-ol is a 7-methylguanine that is 7H-purine substituted by an amino group at position 2, a methyl group at position 7 and a hydroxy group at position 6. It is a tautomer of a 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one and a 2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one.
197873	-1.1595063 4.6366525 -3.2757106 -1.9431491 3.5943842 -6.43062 -7.581711 3.2205157 -3.1432161 3.5436006 4.953969 -7.9258714 0.73084676 6.4094696 4.198259 -1.9040837 2.1741552 0.4772249 -9.958763 3.032595 -3.9077384 -2.2500856 0.4897812 -4.358122 0.66460264 0.68344796 -2.8879018 4.967788 -2.3214147 -4.5261984 -0.28049675 -0.42814362 3.567661 4.8630834 -0.060448863 2.9129372 0.4031312 2.1877007 2.056117 -1.671298 -1.6132673 3.3767147 0.5855 -2.97089 -1.4616672 -1.3100929 7.5468087 -3.8642838 -0.1601287 3.1692264 3.9323928 -0.48338175 2.5781877 1.5576488 -2.1942854 -0.06358022 -4.2544713 -4.3567305 -4.5492935 -1.7488717 -0.9082393 -0.29476905 0.62791646 0.2820625 -2.388852 -0.8285701 -0.39051253 2.2982962 -2.2339604 3.5148163 1.6699809 1.2800177 -2.31906 -0.26549494 -2.2505426 0.16908365 -3.7729607 6.0208354 6.967745 6.744662 2.6022358 -3.5002656 0.67392313 0.07851685 -1.9322832 0.36464652 -0.025563184 -0.24348637 5.863174 -2.803476 -2.6884315 -6.6540794 -1.828409 0.3084991 1.2701459 0.96973014 0.5588618 -1.2924007 -5.3961267 0.83669156 -3.726485 -3.9176793 -3.5231006 -0.322403 3.303547 0.07817002 2.1172237 -4.2030272 2.4454238 0.7548619 -4.5772543 -2.3347502 -3.2882059 -1.7690529 8.978227 -2.7300696 4.19778 0.42598307 1.4600457 5.8038793 2.5193188 -2.9951873 -6.061954 -1.5818043 7.264203 -3.118622 5.875984 5.609539 -0.8450779 1.7793227 3.533669 1.5239553 -5.748384 0.2504545 6.5430956 2.56985 -2.3545682 -3.393099 0.73780704 4.687766 -1.5294648 -1.8904822 -0.1951167 3.267778 7.4407406 -2.4309564 -2.0402665 2.2024505 -7.45849 1.6322216 8.987728 -3.2482653 -10.046431 0.2126781 -3.7683914 1.1211784 3.5852578 0.16363901 -0.013817802 -7.5554953 1.6461748 -2.965841 -4.38418 -2.3822322 6.510428 -4.084214 7.908852 3.449029 -0.4971463 -3.4209013 -0.7629149 -3.6769075 6.4984193 -1.144673 4.764141 -2.3065028 3.1806278 -1.5412444 -2.1359403 1.2638503 5.5491395 -1.5667744 -3.1556993 -4.1121864 5.7626214 0.8815954 -5.7452073 1.8797778 -0.44571415 0.18876787 9.355392 -3.1854682 -1.6493149 -0.72867084 -6.0779076 -1.8933724 0.90214086 -1.4678206 -1.4351876 -3.6504054 2.357818 -8.906857 1.7065142 1.1334475 0.22261047 2.1069272 0.3368788 -2.7759242 7.7032666 2.8147302 -2.2643075 9.085234 2.4711065 4.8623896 4.7025747 3.6780105 -0.24242376 5.561663 -2.6112957 -3.514996 2.755929 -12.52005 -7.031748 -3.5114002 -6.926581 0.11439195 5.7078233 -5.08712 2.5499785 -4.2243447 1.8455411 10.001784 1.0764135 -3.0155177 -3.2387495 2.2532067 -0.15123226 1.090156 4.7011843 -1.1605912 1.9695388 -5.765007 -2.781882 1.1849453 -2.1668932 -2.5223508 3.8524303 0.13962153 -2.1849346 2.69946 1.8713723 4.9350967 5.045165 0.56890684 -3.909607 1.7439189 2.458764 -3.868674 0.85524076 -7.59266 -0.67908186 -2.1717372 -5.4821706 6.1401234 -5.011588 -0.36642134 -2.5567892 1.4396212 0.027970213 5.8176813 1.0492789 0.44428164 1.387519 5.7695866 10.028331 -4.8150444 5.016174 3.5265691 0.8571623 -0.34839714 -3.4758968 -7.680375 -1.147451 6.7189975 2.364638 -3.831295 4.516177 -0.9377339 1.8407547 -2.9688206 0.8029672 -0.10712512 4.763778 -2.7585568 1.1877902 -3.7898307 1.0357488 0.9190883 -1.1480207 1.4701716	3,6-diaminoacridine monohydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of 3,6-diaminoacridine and hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, an intercalator and a carcinogenic agent. It contains a 3,6-diaminoacridine(1+).
25244394	7.163962 22.275993 5.0094824 -9.246875 7.591429 -25.553913 -4.333646 17.336454 2.4587038 15.392742 17.702763 -17.042477 0.57486 7.890504 5.4181867 -10.045348 8.175586 2.82944 -37.257687 13.586686 -20.558393 -18.373686 -18.341578 -22.044653 -17.44122 10.724379 4.457739 22.392282 -9.958181 -16.449587 0.3592937 -2.2933052 3.1906378 18.49563 23.43146 10.671147 1.8783695 25.127686 -0.63281596 6.266797 -12.3821335 -4.106833 -5.471159 -8.98864 -24.012676 0.6864071 6.1798487 1.8728971 -2.7432497 12.628472 23.133621 1.7737224 15.482646 14.0835495 19.676113 -9.191061 2.677775 -1.2864276 -7.4424405 -15.1517515 3.899535 -17.481323 11.21405 23.305498 -1.7739918 -0.7038243 5.1726456 0.8063137 7.6051793 1.5508137 1.1331263 6.2672997 -22.959719 11.750164 -1.3086005 3.7748902 -18.07233 12.945565 6.9256763 6.595092 -11.282683 -9.386745 0.0484882 13.436721 2.5197003 -2.5302885 13.265439 7.202101 22.161177 -14.387695 -2.9395208 1.5978582 11.675909 2.5140965 -5.935514 -1.6094364 14.797944 -2.3920853 9.040673 6.7330427 12.475487 11.111482 -14.480181 -1.9381262 -5.4986486 1.1445872 2.508302 0.70736873 10.00944 26.027916 -19.96343 -1.0965691 -16.798777 -4.209205 13.233687 -2.831542 -4.7137823 4.5586658 16.281984 18.615686 23.56642 0.6167086 -26.25789 -0.26724896 13.882481 -30.054983 31.607767 20.609598 -4.382927 24.801764 18.99154 -3.4551933 -19.450596 20.843803 30.380945 -1.7687409 10.139832 1.6966146 33.34493 17.014042 -4.825459 -4.4722342 5.3588324 18.822401 32.046875 -30.722994 -9.831669 31.312073 -28.927822 4.3942924 16.755716 -0.30052608 -27.785118 6.0328097 -10.280533 7.5649405 21.706337 25.847702 31.789888 -12.897445 -19.76598 3.063207 -24.749386 -13.139512 13.017276 -10.009379 31.811398 17.150879 -17.71799 1.6908664 8.781586 15.957318 11.513262 -5.3695345 0.27406284 -6.0898123 31.050467 11.137461 -8.383699 -9.492545 1.996502 -1.5842386 -8.659633 -1.2300975 19.68963 4.358415 -3.0797784 -4.760846 5.3806067 2.8470547 15.985122 18.258104 2.1317708 -5.7281137 -4.3908963 9.301268 3.8871238 0.066197865 0.59283406 -0.69011676 -10.520697 -10.293121 14.063913 16.702639 3.8613243 -0.893566 2.5914688 -4.317611 12.158013 12.599167 1.7288876 5.2415614 3.7555945 -2.3477635 2.2853975 10.462217 -8.429368 6.6529436 17.17427 -3.8110857 -5.7874 -4.4642935 -11.024468 10.909627 -26.009148 -8.165617 -9.190321 1.4555362 -1.5550689 1.7769699 0.43103677 12.959109 -9.228231 -7.665728 -0.4466602 2.3236976 23.623085 -4.2823377 -6.210566 -5.8497863 4.5394473 -1.3871766 0.24688816 -6.200691 12.733737 0.296212 2.26773 -10.103539 -6.0951843 4.392833 17.764729 7.0784173 4.484629 2.1710773 -0.98164415 5.9617805 8.527163 -24.01397 -9.817835 -5.6585565 -2.0696008 -12.28979 -6.035028 -4.7187257 9.025312 -3.546557 9.957323 -0.96208376 13.1351595 -8.0960455 -3.3016083 3.595911 13.093863 -1.2064189 20.901758 12.77297 -5.522271 -14.301363 4.4269886 -0.7625764 -1.8865315 -5.413803 -9.7507715 -0.369064 16.73698 -6.732584 0.7606374 -7.925255 12.960574 -1.0412904 17.772463 -3.060886 17.659502 -5.6746125 4.9158435 -19.637175 1.0496627 8.592873 8.144496 9.48485	Palmitoleoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of palmitoleic acid. It is an 11,12-saturated fatty acyl-CoA and a hexadecenoyl-CoA. It derives from a palmitoleic acid. It is a conjugate acid of a palmitoleoyl-CoA(4-).
143036	0.20284158 1.3411765 -0.33500597 -0.4006185 -0.37931785 -1.433838 -2.6620905 0.27674156 -1.1998618 2.0318863 0.26589376 -1.5198632 1.4966857 -0.41320914 -1.0264099 -1.9122314 1.2128501 1.5451374 -3.8501945 1.1201907 0.47766525 0.25503263 -1.818259 -3.444911 -0.8844714 1.6958606 -0.47104365 2.8725948 -2.407782 -3.2742188 -0.9131764 -1.3376975 -0.11787896 3.1739826 2.0037956 0.47130305 -1.2699379 4.3646293 0.35981864 1.3521091 -1.4019046 -1.5202857 0.98763615 -0.18959077 -3.964243 -0.7252242 -0.52052844 0.8177441 -1.7010943 0.59033734 2.2136931 0.4243461 1.7140875 2.5460787 -0.14671859 -0.9525723 0.5968469 -0.05002874 0.5281163 -1.5626754 -1.0537174 -3.167814 0.21740156 4.520136 0.51925576 0.46305907 0.4398945 -1.183384 1.3230106 0.06784472 1.3146799 1.8953323 -1.2832192 0.70434636 -1.5230066 -0.45746782 -1.0745146 1.2541819 0.40549585 2.0271885 -0.5685506 -0.60966086 -0.3217677 4.2505383 -0.7861036 -1.2429495 0.7064456 1.4035534 2.9601727 -1.0676414 -0.057755604 0.51098776 0.42798766 0.37576726 -0.7061341 0.11818996 0.120430924 -1.3551378 0.2907406 1.6277621 1.558295 1.3083915 -1.3249776 -0.6110148 -2.7934575 1.7758038 0.19790585 -0.35471007 -0.41853 2.9496264 -0.7471534 0.56509453 -2.3072953 -1.9650884 0.3410966 0.63310117 -0.48579615 1.4891778 0.6948514 2.4088068 1.823025 -0.054824874 -1.4289703 -0.2234752 0.8400829 -2.9068878 2.502318 2.5575998 0.5058595 1.4667056 1.8846846 -2.3422627 -0.4128135 -0.2186182 1.599117 -0.82169306 0.6608887 0.9308896 3.9922085 -0.22962302 -1.0658461 1.2539866 2.7045474 1.2149805 2.52346 -3.3369844 -2.6448147 2.930663 -2.2273643 0.6666057 0.07138461 -1.2646613 -1.2927266 0.7244432 0.25949377 0.96428484 0.7613476 3.5743065 3.183301 1.0623076 -2.7899432 1.1159606 -0.43405604 -1.3140951 0.57065403 -1.0785643 2.3126676 1.9884987 -0.5682308 1.1900619 0.07816005 1.6424125 0.7152233 -0.91544294 0.20182982 -0.6886269 4.4760647 0.31833926 -3.3489609 -2.6659186 0.47827646 0.13943084 -1.1845056 -0.042421088 2.5217206 2.0144885 -1.9650562 -0.040562075 1.2539291 2.3073409 3.708014 2.9695702 -1.1540968 -1.0492325 -0.7625853 0.56562257 1.3575196 2.3440497 2.8624935 -0.88229644 -1.8593588 0.43229973 0.7364891 0.95113677 0.47477305 -1.6713805 0.28421268 -0.20134231 0.91313803 -0.020558335 -0.7335414 1.5418125 1.1269844 -2.596181 2.5687022 -0.028300948 -2.1742907 -0.3095634 3.3379498 0.27300274 -0.29486817 1.4835335 -1.3482887 1.380428 -4.3992205 0.55860627 -1.5004952 0.72295856 -1.8566613 2.2839122 0.033534 1.1839004 -1.508021 -1.1499231 0.70900416 1.085323 2.702857 0.5708266 -2.405168 -0.81794304 0.72283953 -0.8400884 0.3582685 -0.41475287 -0.2616858 -1.2146063 0.9533299 -0.86594474 -2.00434 0.84631413 2.1955478 -0.047883216 -0.2048487 1.0449618 0.747215 -0.6453838 2.7011194 -2.396167 -1.3775651 -2.0173287 0.9294324 -1.51736 -0.53847295 -2.1756318 1.1139385 -0.7066593 1.7243795 -1.3647164 1.9601372 -1.9716207 -1.8807712 -0.30865306 1.6621349 3.433345 2.1673923 2.300234 -1.3330132 1.0795408 -0.41598672 -1.6982054 -2.0988638 -1.1389313 -0.62010276 -1.1172668 1.7493073 1.0407399 -0.4753022 -0.7320739 2.0172954 1.0580496 3.5528874 1.2047777 3.0752409 -0.5114703 1.0746851 -2.4012165 0.7954299 0.40719774 2.8865037 1.9301131	Hex-5-ynoic acid is a hexynoic acid in which the triple bond is between the carbons at positions 5 and 6. It is a hexynoic acid and a terminal acetylenic compound.
46878546	-0.03135725 3.20748 0.11776073 -2.1646595 0.4688687 -3.6845272 -3.8622913 2.7832623 -2.5315065 2.586529 3.2810678 -4.475683 -0.3476401 2.0881066 -0.18694767 -2.0492268 1.7520161 1.0635922 -4.62027 1.7409568 -2.5721745 -1.2264167 -1.6855274 -3.8339224 0.18965453 -0.22837195 0.27055842 3.9067671 -2.4742591 -3.9871943 -0.56946033 -2.4808376 0.04340319 1.7625492 0.92667013 2.7258615 1.4407191 2.795201 -0.378792 1.7230216 -1.5958877 -0.27680966 1.6579653 -1.5289954 -3.4998956 0.62782526 2.3716743 0.09349425 0.22841683 1.8377419 3.3040032 0.668922 1.6703371 1.8771315 -1.3921101 -1.9115661 -0.1489988 -3.1463122 -1.8458551 -1.3951578 -0.31195867 -2.7634811 1.2604519 2.1833005 -0.62384343 1.203634 -0.27772838 -0.9167429 0.32231095 1.6894982 1.0477312 0.7756887 -1.6437434 0.7832553 -1.7413027 -0.37390643 -1.209464 3.1650043 1.7293552 1.9347109 -0.75258636 -1.8842076 0.1423154 1.9849868 0.15576085 -1.1268053 2.2802563 0.93225265 4.817872 -1.752443 -0.40061143 -0.84332395 1.1694498 0.57855314 -0.22817332 1.5395923 -0.27668703 -0.26647463 -1.168519 0.88021034 -0.8527452 -0.07347584 -3.3649755 -1.107482 -0.7980876 0.59022236 0.98385036 -0.4117863 -0.35126963 3.4599783 -0.5068091 -1.9433951 -3.068273 -1.5236471 3.1169562 -1.2086524 0.87194085 2.0526748 1.2380176 3.3742206 1.6187587 -0.23955306 -2.7840931 0.15851599 1.453336 -2.89233 3.6706264 3.874298 1.5342476 2.686234 3.8619533 0.17839488 -4.9340334 3.11961 4.529701 1.2297086 -0.07059163 0.21419841 4.548473 3.3995566 -1.6339897 0.37891972 0.17630596 1.7522471 5.652577 -4.6555977 -2.0120099 3.7048802 -2.6042128 1.9314005 3.384849 -1.2069626 -4.899043 0.48914915 -0.83844495 0.3298694 3.5068295 2.714593 3.5383332 -2.3537896 -3.3057032 -0.7060348 -4.000779 -3.2000797 1.8775768 -3.163748 6.3204966 2.3256795 -2.8754027 0.720983 0.84504443 0.614387 3.343664 -0.009905785 0.63306195 -1.024474 3.5937438 2.165818 -3.273347 -1.8814679 3.1191902 -0.6763077 -2.617416 0.17739868 2.8346674 -0.091676414 -2.1785944 1.7149602 -0.86573917 0.8535892 3.6079814 1.2014096 -0.11809018 -0.47827554 -2.184072 0.0007675886 1.4694656 0.71838534 -0.12437931 0.5696286 -0.4128527 -3.4285238 0.35716248 2.1509166 0.38349366 0.83267605 1.7977741 -1.3190318 2.4546764 2.56381 -0.12681617 1.6459124 1.4263465 0.2147032 1.8899429 -0.090720505 -1.9049162 0.26529172 0.63874626 -1.4455863 0.5705942 -1.5103992 -3.6761599 0.049873732 -5.576624 1.0254292 0.1127755 0.0154188275 -0.6764135 -1.3447968 1.2780144 2.5390174 -0.9443083 -0.61091256 -0.64664525 -0.16642715 1.4652874 0.40544063 -1.086198 -0.8069611 0.61839277 -2.2241874 -2.40924 -0.062179517 1.1123844 -1.3128207 2.0326056 0.44739863 -3.2770977 1.5374275 3.8508017 2.6053493 1.84297 -0.97929287 -1.1268495 -0.7947869 1.1499829 -2.4321706 -1.0891551 -2.7124386 0.31836307 -2.4453182 -1.7708044 0.050816473 -0.35329714 0.18991737 0.009855717 -0.14932708 1.540127 0.46275216 0.68765026 -1.1301595 0.8589008 2.7655313 4.684215 0.8365798 -0.114806116 -0.5528064 -0.698099 0.0680688 -2.7006068 -1.0185031 -1.6469347 0.68404514 2.7502751 -0.57075423 1.3284919 -1.5451571 1.8948449 0.8041399 2.5029979 0.9998455 4.3138847 -2.2215433 1.1939545 -3.8970695 0.50979096 0.23481792 1.2248968 2.9360113	1-propyl-2-hydroxyacetylpyrrole is a pyrrole carrying propyl and hydroxyacetyl groups at the 1- and 2-positions respectively. It is a member of pyrroles and a primary alpha-hydroxy ketone.
91825603	0.58949393 1.700603 0.6870702 -3.6218693 0.7301416 -4.7099233 -1.8514485 1.2577851 -3.0368438 2.7293577 4.808723 -3.5892766 1.5994625 3.3903284 0.042754076 -2.2823315 0.07994652 -1.0149729 -7.6722264 2.4267588 -2.9140258 -4.802791 -1.1283833 -3.330001 -3.4586995 1.354121 0.90940046 6.5782485 -1.3144333 -5.3451343 -1.278152 -4.2536063 -2.2055597 1.8659639 4.045958 3.1682167 -1.1432158 7.226949 1.3224068 4.916431 -2.7619565 -1.7270758 -1.240729 -0.7150345 -5.1392365 0.16152951 1.2712325 -1.3876317 -0.5626594 0.93813646 5.0949264 -0.46560323 3.8646798 0.30578128 4.4518857 -1.0221599 1.6144397 1.023131 -1.0845264 -1.8134643 0.63016266 -2.877739 1.341085 4.215858 -1.2518406 3.03538 2.279247 -0.69559854 3.8401563 -3.3837273 1.2876483 3.2913365 -4.3038864 1.8878882 -1.3768195 0.93131906 -6.135112 1.7262907 1.4717948 5.186906 -2.8346035 -1.1071599 -1.5064496 3.0904427 2.1910894 -1.7555524 0.027447283 1.9809264 3.451149 0.25494808 -3.076225 1.5909238 2.019028 1.4340081 -2.393386 1.1854254 2.460307 -0.51966435 -0.2111005 0.81866455 3.041679 -0.73534054 -1.0778134 -1.8183995 -6.2059765 0.35793346 -1.4936838 -4.3524947 2.1503394 4.5910954 -3.6032135 -1.6978062 -6.420958 -0.3802813 1.8398557 3.628806 -0.33880332 1.93964 1.8336579 1.8658407 4.644913 -1.9732106 -1.0528774 -0.9459094 0.35881996 -9.401293 5.994697 6.8193088 -1.0505098 2.4937582 3.272933 -3.5530627 -4.387764 1.734059 2.5168996 1.2937467 0.54198384 -0.58567715 8.238302 1.0495028 -2.72375 0.2527402 0.46829855 2.6581576 6.6019936 -6.135472 0.9186414 3.84736 -3.262209 0.2206694 0.39840284 -0.15749235 -7.92193 1.7076151 0.1965139 1.5938247 0.6866802 4.419986 7.155849 -1.512853 -4.0012727 4.943348 -0.52780503 -4.6983337 2.119346 -2.7845073 2.1255863 5.3506103 -0.88028497 3.3000906 2.2024684 5.37279 0.53145075 3.1136398 0.9880134 -0.010628976 8.605762 1.7860829 -2.741896 -4.5012794 3.5463684 0.49699864 -3.1278262 -3.226578 3.7749887 0.05469361 -8.179149 2.1840062 0.89595103 2.8762388 7.806927 7.4141927 0.955784 -2.246559 -0.9236989 0.39872536 3.0812347 2.8375843 2.181152 0.30227247 -3.6377423 -0.77510077 1.8511059 1.0688657 0.9290712 -0.8224101 1.9721234 -1.1349567 3.501986 2.0576825 -1.6392368 0.3389083 -0.2822814 -1.7536421 0.14776343 0.7276653 -1.7703454 -0.86233175 4.4670024 0.24345374 0.15522186 5.1659684 -2.992996 1.9724468 -6.7400455 -0.35567412 -2.2946017 1.6400946 -1.405862 1.270056 4.1757426 3.0684986 -1.5180758 -4.869996 4.16644 0.7883831 4.7385454 -1.6075221 -3.580047 -1.1573122 0.5641537 1.8548228 1.6131616 -2.5591795 1.4805232 -0.620172 -1.6353709 1.2500486 -1.9459835 0.7003031 2.1186619 4.4243217 -0.3454043 0.44795883 0.42329186 0.39424634 4.1513543 -1.5005132 -0.4898916 -2.3524055 2.4978588 -3.3874264 -0.33594483 -3.8914704 2.2217057 2.6878285 1.9320246 -1.2271812 3.4476235 -1.009487 -3.7208319 0.021873549 4.2890363 4.9840035 2.5116277 0.9547324 0.6647198 0.55113 -0.20160496 -4.305938 -3.966155 -0.2645735 -2.359078 1.0199823 1.5641091 1.0738628 2.4487457 -2.697318 0.86648417 -1.3091977 6.460037 2.572363 3.5472295 -2.2604392 1.1927373 -5.9594316 -1.8226833 3.4623077 2.6858191 3.2907028	O-acryloyl-L-carnitine is an O-acyl-L-carnitine having acryloyl as the acyl group. It has a role as a metabolite. It derives from an acrylic acid.
53934168	-2.7594573 5.096873 -1.7042307 -1.0014989 -0.25784752 -7.3452473 -4.145888 1.2630496 -3.092731 -0.29099298 2.965941 -4.455845 1.2910128 3.4025228 1.6193764 -0.069957614 -0.02426428 1.3167408 -8.510153 4.824507 -4.5005846 -2.9034278 -0.18949619 -4.0849795 -1.3417234 -0.14693919 -0.85624874 3.828893 -2.2188258 -3.3206224 -1.4544511 -2.1172864 2.2805405 2.1783862 1.1371489 3.8482895 0.5259981 2.4710267 -0.95394874 2.906394 -1.980628 1.3949324 -0.3790222 -2.411 -2.504819 -1.1357871 3.4560463 -0.051205758 -1.432633 2.699095 4.237524 1.3535931 1.1597303 1.5808728 -0.5768048 -1.7050018 -0.66796094 -1.8191352 -2.578182 -1.6725199 -2.2696595 -0.9057262 1.8866965 3.171896 -2.9617867 2.5111842 0.050242305 1.285849 -1.184706 1.0393313 0.3951129 4.915481 -2.143772 -0.73642635 -1.8022835 -0.18838054 -3.077763 2.841262 2.4038372 7.346493 0.15529874 -1.4094076 0.8185703 2.3414543 -1.3712975 -2.6848311 2.2421265 -0.5953381 4.4223585 -0.00530228 -1.5699869 -3.7774222 -1.6065613 1.9706984 0.19287679 3.0820057 -1.2172006 0.237189 -6.2354355 -0.55659133 -0.5961055 -1.2121303 -3.8133388 -3.6302938 2.895018 -1.7743553 0.39256045 -1.7718779 -0.7388004 0.64028573 0.012371719 -6.4468617 -3.6934881 -0.54757404 5.125124 -3.5606666 3.1145983 2.3344429 1.99631 4.427682 0.5966872 -0.6701855 -6.0525346 0.033816468 4.692333 -3.9475248 4.231131 5.630092 -0.19414969 0.5267435 5.756426 0.37283608 -5.6311607 1.4049083 6.35689 0.7716181 -2.847051 -4.61412 3.6745842 3.3790188 -2.450353 -0.26703924 0.40366644 3.9020472 8.733447 -5.6556478 -1.2475892 1.3596832 -3.9733064 2.495266 4.9943066 -1.3260276 -9.901296 1.2893118 0.4422155 0.7677047 5.106097 0.33272249 1.5101264 -5.4512186 -0.73527455 0.9147151 -1.8725936 -4.1863365 2.489351 -4.367666 7.1823378 2.019642 -0.92970616 -2.2036116 -3.1824007 0.39219427 3.9321558 -1.654707 1.4314235 -2.069882 4.959855 1.7307682 -4.2099824 -4.0202293 5.8108425 -2.2322 -4.465935 -0.4660824 5.3047595 0.2681315 -4.4537745 1.6961441 0.70714784 0.7513987 7.2161994 0.90111756 0.6664685 -3.1744595 -3.4891572 0.82649875 3.986958 0.03315693 -1.218971 -2.7691464 0.47927192 -5.3280373 3.018692 0.5128617 0.89095235 1.1785544 1.6573963 -0.79872173 5.286228 2.7414868 0.9968243 4.7743845 0.22944671 1.3216884 4.6541505 1.3391254 -3.097177 1.991353 0.22040755 -2.008191 0.7840374 -4.2594438 -2.9209135 -1.2312702 -7.8150964 0.1002428 0.5032452 -1.1354346 -0.06415428 -0.0068522617 0.69486904 6.079013 0.3746272 -0.95926255 -0.08594947 -1.0916455 0.097027555 0.2627402 0.26310313 -0.92688084 0.80058086 -3.080209 -1.7257911 -0.01441312 1.0864384 -3.0001843 -0.35083944 0.07209619 -3.2299037 2.6472816 3.3755774 4.0517564 0.5458286 0.9778547 -4.2560506 0.5737594 3.2043948 -5.0078306 1.8902273 -1.1102842 -0.63944614 -2.1653087 -3.367448 1.6024724 -3.5476346 0.10586935 1.838053 0.43432972 2.2763176 0.12132424 1.4205844 -1.0790143 -0.47283152 5.386821 8.143632 -1.4822123 2.9933372 1.4666055 -1.2305117 -2.2166348 -3.5412424 -5.3214173 -3.0646298 4.549749 4.138524 -3.591979 1.936143 1.0512872 3.5430532 -1.7453659 3.8255305 -0.3816361 5.4376993 -4.5220833 -0.15749562 -3.1338038 -0.6966147 0.053980008 2.2118547 2.3191633	3-hydroxy-L-tryptophan is a hydroxy-L-tryptophan which carries a hydroxy group at position 3. It is a non-proteinogenic L-alpha-amino acid and a hydroxy-L-tryptophan.
267250	4.5873513 3.3563306 -0.13060392 -2.77269 -11.616475 -5.770666 -2.5469718 1.2806056 6.3771515 12.174322 9.689472 -5.8003106 -1.5782179 14.458406 4.017722 -1.3789645 22.211788 -3.4973154 -17.835693 4.3920174 -4.3375254 -19.635307 -6.062283 -3.2514272 -11.081445 -0.7580918 3.0180578 20.005999 -3.1382136 -10.101962 0.56423265 -0.034240972 0.3076487 13.138353 12.594333 3.8661177 1.3835056 7.3093057 -8.263257 2.4249203 -5.9769826 6.740327 15.286818 -8.3406 -6.5973988 -2.109657 3.704 0.2202903 -2.0302835 7.296697 10.703461 -6.813868 10.657262 2.5160167 5.1471205 13.521529 -0.73121583 5.7445927 -1.7399182 -4.271415 11.703418 -8.7392025 -1.8078073 17.975769 -6.5753202 -6.3345613 8.309063 6.642793 3.3830516 -3.6507206 -5.7505713 5.0454693 -15.391628 2.631385 5.0538716 -3.6642938 -5.4954653 10.415504 7.5531216 6.84065 -4.352826 -1.9697945 0.24572913 10.433837 3.7398856 -5.788862 4.851144 -3.3734417 12.92996 -3.960967 1.7044833 -0.83310014 -1.3686008 4.7392373 -2.2119458 7.9586277 7.3026824 7.600136 -4.805345 -3.7143195 2.6255407 -9.255621 -5.923773 0.27578688 5.577204 6.146298 -9.294533 -6.5056844 0.06871745 13.225251 -13.672597 2.2349339 -2.5625083 -5.646359 5.8958316 -4.3256264 -0.7265857 -0.9492115 7.109038 10.934431 4.5089097 2.082853 -4.022441 -4.0042295 8.821095 -16.72374 12.974205 6.049531 -4.120227 14.892849 4.655271 -0.71666425 -13.791851 4.922949 13.8855095 5.3361125 3.3133137 5.417225 14.944727 13.268228 -10.819066 -2.5792532 -0.73570865 6.989702 11.216225 -15.652208 -11.496029 8.200775 -9.700359 -0.6535954 -2.263502 -5.3799434 -15.439711 6.3993683 4.0911307 -1.4125233 6.2418838 7.681981 12.712446 -7.0745916 -7.6321316 5.0114446 -8.652796 -6.147638 -12.003023 1.5205246 15.776383 9.981992 -14.152269 -6.8081822 6.7362123 13.43711 1.219916 1.8818276 -1.6906534 -7.032134 6.8227158 13.670854 -3.7483938 3.2042656 -0.37622416 0.31061932 -10.503404 1.0857443 4.263801 -1.0097301 -11.116969 6.0186377 1.936339 1.3081671 8.849532 7.329893 5.9655776 -6.2439303 9.2576885 4.721314 9.631404 -2.649669 1.0449804 5.201001 0.06442101 -1.4778929 6.325434 12.04884 -0.5411123 4.195298 6.530153 -2.85116 6.7910867 6.618808 5.245558 3.083225 -7.416384 -6.8609257 4.425613 4.266525 -3.0574505 1.1762886 4.1098957 3.9274535 5.1307125 -5.9266334 -6.731216 2.0098553 -6.6956406 -11.773232 -2.2792225 5.657378 3.57325 4.767829 3.3954034 6.539755 2.5365057 -5.509849 0.6016921 4.108503 6.7813406 -1.6979408 -4.6539373 -14.045467 -3.6952572 4.3228207 -4.8204627 0.19027066 -3.2037284 -1.2786973 0.34826696 5.7783413 -5.658251 -6.596964 4.1834264 6.743309 -3.7861164 1.3179083 -2.3580136 7.88264 5.6838617 -5.68266 1.9002117 1.4722773 -7.377367 0.46386594 -7.198841 -1.2462268 -3.9634426 -5.274473 5.8342247 -0.6780349 6.803789 -5.204925 3.4188075 -2.9822335 -1.0571784 14.070171 9.110488 -0.7177667 -4.9265995 5.27424 -1.4539856 -4.8876405 -17.247883 -2.264511 -5.124416 0.54282916 3.001075 -7.777064 -11.571938 0.010972157 14.016637 7.259622 11.170255 -2.1619244 22.221853 2.2359152 -6.609606 -19.666962 3.7975726 1.8503351 5.830215 8.552709	23,24-dihydrocucurbitacin B is a 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at position 5; a hydroxy function at C-25 is acetylated. It is a 23,24-dihydrocucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin B.
91770	-1.1991796 4.362695 -4.1273885 -3.578195 -3.2934403 -1.5965848 -5.047958 2.9199922 1.7092234 0.30731317 3.0343797 -6.6726885 1.8506943 9.124933 2.3665571 -2.262331 2.7379735 0.23485443 -9.164547 2.283764 -3.4116812 -4.8055954 -0.5873018 -2.627553 -3.6653574 -1.5250164 -1.173428 5.588364 -3.1517305 -6.8132396 1.4260336 -1.1732846 1.0248477 7.0209093 3.8689675 5.240353 1.1873169 1.6363411 -1.8901789 0.07645724 -1.0579784 2.0842218 1.1385361 -6.920614 -3.876278 -2.0249364 4.9550304 0.5192645 0.25415927 3.136437 6.000609 -2.6725426 2.482169 4.6280966 -1.0746113 0.17775637 0.8344609 -2.8529828 -2.0701418 -1.177845 0.25750318 -3.8323061 -0.59486204 4.7767324 -5.241777 -0.48449567 2.7134585 5.699972 -1.4557503 1.5181078 -1.7273418 2.3383021 -5.555143 -4.642812 -1.905037 -0.041765638 -3.762719 5.035796 6.375639 9.362427 2.4922655 -0.73833424 1.9510695 5.245931 -0.80237895 -0.15393126 1.5847473 -1.1067872 6.2717395 -3.3066754 -4.8925023 -2.9330397 -0.91900134 0.013268683 0.52045286 5.288514 2.4051867 2.9946895 -4.9182982 0.18930852 -2.8592353 -6.930952 -3.7004013 -0.93026775 3.709504 -1.0898011 0.85276896 -3.5522249 -2.6387334 3.253142 -1.4984511 -2.6796744 -4.2025843 -3.5030572 4.240826 -0.84107876 3.183373 0.5926376 2.6313214 6.5444965 2.9898653 -1.7870827 -6.0155253 -0.88737524 5.8003745 -5.4913764 9.203037 2.270843 2.106011 2.09191 5.410764 -0.33571613 -7.8232393 0.922136 7.740622 2.6573095 -0.37689364 -0.5726378 7.0004206 8.848769 -2.9921348 -1.5045526 -5.5186243 1.5260344 4.6563463 -7.514564 -4.4202228 2.0860481 -5.477309 -0.12289447 1.7804531 -1.4168361 -13.145777 2.594925 1.6746061 -4.3518677 4.9916224 2.5841362 1.8103157 -7.3148236 0.28809622 0.14133558 -5.104355 -1.289434 0.7383227 -4.4952745 7.2238398 3.3423734 -2.6768513 -3.1266813 -0.786785 0.32306945 4.358076 -1.1272231 -0.24354346 -4.412904 2.185977 4.244145 -0.9294162 0.65491164 2.958103 -1.9937122 -2.2857616 -1.0830835 4.1910524 -1.9875184 -6.3248916 7.6989956 -0.11474691 1.5920051 8.010457 2.7460542 -1.4682919 -4.214556 -0.9558457 -4.050985 1.7931693 -2.1897888 0.37821707 -0.56850266 0.78266364 -2.7199328 0.9702483 5.915675 -4.0402646 3.9394252 4.3454514 -3.7809799 6.2530885 3.9925654 1.7653188 5.4402013 1.708044 3.0068808 5.5237164 1.4979572 -0.85562754 4.8119965 0.23486409 0.26775488 2.1091292 -9.813765 -6.8064594 -1.7539744 -7.4818935 -1.8767028 4.472085 -2.1726418 1.4135646 -3.1166384 0.5250806 8.128509 0.15834203 -4.7811356 2.5085618 0.7593105 1.606687 0.8810423 3.4800577 -1.9674006 -0.16260937 -1.8405885 -3.9406767 1.5313717 -0.17187627 -3.8501813 3.9332027 3.0346084 -3.2924292 -2.1412187 4.5871453 1.9578062 1.9214835 -1.9351121 -3.6794896 2.024548 2.6448207 -2.5069983 2.6249926 -4.230562 -1.3603563 -1.9225364 -6.535056 4.2249207 -4.5333667 0.30605346 0.7074592 0.36056072 0.7466072 1.624701 3.3786964 -1.6011691 0.24522871 8.440792 7.26444 -5.0044947 4.4589787 4.92965 -1.5492545 -3.4963038 -5.0339365 -2.8607414 -1.290741 5.553689 4.713285 -3.1534696 -2.276837 0.8259141 3.4171286 -1.3875253 4.4548273 0.95898604 6.6796045 -3.8034627 -2.4019206 -6.90646 1.1028535 0.9154533 0.047836512 4.048233	5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid is a pyridinemonocarboxylic acid that is 5-methylpyridine-3-carboxylic acid which is substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by isopropyl, methyl, and oxo groups, respectively. It is a pyridinemonocarboxylic acid, an imidazolone, a member of imidazolines and a member of methylpyridines.
6857576	0.4064594 1.4157412 0.17700157 0.1888592 -3.2831435 -0.72983503 1.1440183 0.8065091 -0.86432064 1.9162138 2.6698718 -1.3403054 1.6238 -0.95205444 0.7489859 -1.5745084 -0.2964959 -0.7784998 -2.6621094 2.1472244 -2.6951919 -1.0667692 -1.4094625 -0.99931383 -2.5730002 0.7188643 -0.94300467 1.3070968 -0.70308995 -2.7282536 -2.332822 -0.6930144 0.6665201 1.9515098 1.4927839 0.8050499 -0.44630915 0.53938055 1.9484658 1.9541557 -1.8203886 -0.5325203 -0.07768793 -0.21811303 -0.41224468 1.5721925 2.3605258 -1.8944223 -3.0042906 -1.7216239 3.2104325 -0.14112452 0.6263972 1.5150307 1.9107196 1.6264217 -0.5012514 -0.6577914 -1.1520588 -0.026483279 0.7831358 -0.9290508 -0.23971753 1.0619133 -1.093819 1.6178614 1.0887116 0.54721606 -0.16261022 0.0073963646 0.5850515 1.1526315 -1.749548 -0.27693555 -1.2023909 -0.67560244 -1.1988645 0.07069818 0.54519975 1.0094924 -0.80030036 -1.6589888 -0.35901073 0.9533661 -0.059374407 -1.5807331 -0.059388436 1.4160396 1.5074358 0.46315712 -0.17749467 -0.9829812 0.020700334 0.53631634 -1.1146053 0.9909498 2.2970772 -1.990873 -0.41793582 0.008445147 1.9362156 -0.029540636 -0.9399271 -0.41137362 -0.63694227 -1.3901017 0.44672814 0.40875962 0.08989277 1.9837489 -0.7889388 0.02772991 -0.52913225 0.35542864 -0.35133603 1.7901759 -0.75378376 -1.371766 1.1257684 -0.039498992 0.18992776 -1.104856 -2.1193562 -1.0340848 -0.70140254 -0.91308796 1.4187416 1.6069115 0.34089923 0.44752726 1.1863545 -0.98290485 -1.804225 0.6779449 0.9999216 0.34618092 1.8687268 -1.1182503 2.1487844 -0.4157804 0.4492317 1.1741407 0.19707322 1.3603367 3.078424 -1.6146581 -1.4539341 2.4344287 1.4855322 -0.55851996 0.72343796 -0.4950782 -1.1854862 -0.8974101 0.054294024 1.545067 1.4434452 0.7274687 -0.39078927 0.15728879 -0.5875912 0.48575678 -1.3955036 1.0535556 0.3683231 -2.958183 3.6473463 1.9763595 -2.2328885 0.70374316 0.3328233 0.36715698 0.9127202 0.24594021 1.00899 -0.15119886 2.7877724 0.9190342 0.6945076 -0.44364312 0.07647566 -0.24592574 -1.4035859 -0.5652984 -0.7775306 0.82053244 -2.2973382 1.4220121 1.03007 0.05990869 2.048732 2.7325792 1.1452997 -0.09964452 -0.2514115 1.0353281 2.4227824 -0.42272413 0.45195365 -0.3819704 -1.7061521 -1.0391195 2.2540324 2.2459147 0.121327475 -0.5359244 0.3405734 -0.21858136 0.7852529 1.532467 -0.4154302 1.3085508 1.2805465 0.9283483 2.4786568 -0.6168284 -2.1365912 1.5377268 1.8613155 1.8398881 1.4204448 -1.8977398 -0.1165156 1.1773541 -2.9360676 -0.8462241 0.65095913 -0.7556986 -0.26292184 -0.30771267 1.664798 3.0474486 0.410717 0.6745245 0.6320272 -0.550155 -0.7299233 0.44974986 -0.0236047 -0.06345103 1.1783073 -2.172886 -1.4590974 0.6564626 -0.23262925 -1.0953442 1.1448932 0.081079036 -2.429245 -0.31483734 0.7863944 0.4671139 2.3276398 1.666927 -0.17868914 0.5735068 0.02866111 -1.534079 0.39187562 -0.24850798 0.5025767 0.012023907 -0.6334229 -0.25311935 0.3075998 -1.2967848 0.4095513 -0.05936474 2.2819593 -0.107906014 -0.18002555 1.0659167 1.3428597 1.4448193 2.353723 -0.9840412 1.597612 -0.11318216 -0.510333 -1.0993117 0.04607889 -1.5034963 -3.1299295 0.6211069 3.2698674 -1.3368537 -0.60283124 0.47045642 0.3317002 1.6517508 3.1990871 -1.1143228 0.92973197 -2.0788631 1.4416032 -0.24410246 -0.7743249 1.5019364 2.30677 -0.55060554	Diphosphonate(1-) is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in diphosphoniic acid. It is a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate base of a diphosphonic acid. It is a conjugate acid of a diphosphonate(2-).
9543220	-1.0027894 1.7602907 -2.3186486 0.049756557 -2.0488067 -5.408405 -1.4396574 1.6617895 0.47438258 3.1169515 3.1651611 -3.840848 -0.8999567 2.6227248 3.108509 -3.2093997 2.0824382 -0.7361527 -6.90219 2.6802058 -3.9026062 -5.4194627 -2.0784452 -1.0095284 -0.7688818 -0.014814377 -1.0247724 3.1443157 -1.3269681 -4.1010323 -2.3150575 -1.745565 1.5694197 4.7303376 1.8778974 2.4411204 -0.8705427 3.784624 0.8350464 -0.28572237 -1.5201437 1.2868388 3.5484025 -1.7524897 -2.9805517 -0.77439874 1.7685549 -1.0407968 -2.041593 2.8416772 3.0668237 0.71733713 3.7558496 3.3535726 -0.10257766 3.9654715 -2.4172177 -0.46422982 -0.60159117 -2.104487 4.2177906 -1.6253812 -0.72807205 1.5425117 -3.7394671 0.521465 2.8694077 2.0737896 1.3142256 0.98480034 0.610585 0.13705124 -1.8930621 0.046759687 -0.13650692 -2.9492133 -1.7834153 4.2751317 2.2989707 4.3330874 0.50931567 -3.1154723 0.07675888 3.524154 1.5222104 -3.0787747 -1.6807852 0.5995498 3.3360844 -1.0660496 0.54489404 -0.80729854 -0.84420276 0.44512326 -0.043352403 1.6411189 2.5422127 -1.935412 -3.071134 -0.63859046 -2.4532926 -1.878097 -4.0761538 -0.47092468 2.143887 0.41913715 -1.0455282 -2.6137757 -0.513023 2.466835 -4.831794 -0.03268986 -0.4225701 -1.086776 1.8107944 0.7209691 1.4631534 0.3963831 0.70019734 4.4285088 1.6132361 -0.35946175 -3.9158092 -2.8053164 2.8103116 -3.0695624 4.606069 1.6453123 -1.616862 2.6356332 2.7126298 -0.20000516 -2.8300571 2.3487492 4.53847 1.593531 2.4239266 -0.05315201 4.0320997 2.432434 -1.1486119 -0.47844908 0.088060424 2.2234397 5.7065024 -3.0205247 -3.977089 2.1644204 -0.9876212 -1.1602298 2.635822 -3.3557818 -2.906978 -0.2776893 -1.5235643 0.94582003 4.1785445 1.0353094 2.118565 -1.2683654 -1.7483855 0.62626046 -2.462154 -0.7010683 0.89614713 -2.9242167 6.438411 1.9968523 -5.365988 -1.0288403 1.3114256 2.5388892 3.258948 -0.107378095 0.6066178 -0.41695404 4.212844 2.5696685 -1.2766589 0.47279993 0.6594277 1.9969904 -5.051862 -0.63181114 2.6140625 2.2432098 -4.625539 3.056799 1.5144908 1.1758943 4.954175 3.127109 2.092616 0.36157948 0.038547557 -0.5545344 6.4861126 1.4307915 0.26600558 -0.6258836 -3.1860397 -4.3724313 1.864713 4.623189 -0.1879303 1.1128739 1.653755 -1.7143152 1.5451065 2.9484684 -1.3593248 3.01498 0.39995825 -2.2172232 4.5279284 -0.55464804 -2.5378757 -0.67999244 -0.07199076 0.016983464 0.5538345 -2.2137208 -3.1844478 1.5505384 -2.9844022 -2.7222881 0.29396287 1.8442252 1.0500085 0.6199445 1.6617533 4.9747105 0.79954576 -1.1771216 -0.27016386 0.58022124 2.4872518 0.5050034 -3.5283442 -3.4533195 -0.32693967 -1.6406657 -4.314547 1.7637776 -1.8606187 -2.8385084 2.5575318 -0.8772075 -4.5727544 -3.261105 3.0397015 2.6272228 0.19876543 1.5080012 -1.0443313 0.8135798 2.8699872 -1.5932685 -0.15290248 -2.689064 -0.36745095 -2.7458825 -0.6788265 2.1817114 -1.749174 -2.677836 1.1510367 -1.4142449 0.84090596 0.18076947 0.17980072 -0.05193212 0.071861684 4.621146 4.9261904 -0.17576844 0.23060477 1.1448038 0.3255933 -2.6423714 -4.3599553 -1.5575042 -0.39808533 3.405561 4.866415 -3.0631905 -0.7798565 1.567631 4.239428 1.3455069 4.160551 -2.3672028 5.4751143 -1.4108529 -0.56456214 -3.355523 2.2592368 -0.9006837 3.0958087 3.6612217	(5-oxo-2-sulfo-2,5-dihydrofuran-2-yl)acetic acid is an organosulfonic acid that consists of 5-oxo-2-furylacetic acid bearing a sulfo group at position 2. It has a role as a mouse metabolite. It is an organosulfonic acid and a 5-oxo-2-furylacetic acid.
91972236	10.240278 11.319162 4.3001313 -23.076384 10.64439 -12.784611 -9.354785 22.21877 -20.373396 12.332627 15.698852 -36.4669 0.23351425 -10.656297 -9.061755 -10.7152 -9.037174 20.94747 -30.292768 -4.625371 -21.07495 -14.310595 -2.9706266 -49.23097 -9.060587 37.647774 1.2352722 32.126526 -19.465466 -17.683336 6.578336 -17.076103 -3.1970923 19.690327 23.596815 16.697268 -25.745565 52.326588 -12.643481 25.14117 -11.482848 -36.021046 0.2321682 -4.361271 -34.925232 -2.394489 -11.787185 11.414566 -1.3245828 24.318165 21.829092 11.449915 20.013536 18.554708 18.135342 -26.593538 5.938908 -2.4588232 2.987505 -9.715165 -7.722308 -40.31059 2.5686064 47.736988 26.258621 -3.2846677 -4.765303 -2.9404578 10.392804 -11.488586 -3.6201596 -8.780351 -14.2177515 21.893568 -3.3552217 -1.1630073 -0.8229703 21.35533 4.6068115 3.3366761 -26.025661 -7.1897216 3.0612543 26.140673 7.740271 -2.7991226 15.833433 8.779394 44.7401 -23.840754 13.057506 26.680655 22.256958 -8.580806 1.6019709 -2.9617524 0.7801009 -1.1338214 18.584621 28.525738 19.602385 18.691044 -20.478813 -1.1176107 -27.47689 21.843765 4.895054 7.6394277 13.541805 37.505608 -16.092894 22.174278 -26.65545 -4.853114 9.129572 -6.701771 -1.5752643 13.830878 23.861269 36.649883 40.9444 18.317968 -30.739964 -1.8537048 12.640821 -52.536957 25.35493 37.861538 4.180391 20.857975 42.964745 -27.379414 -14.475496 14.802235 24.845188 -9.807174 23.555136 13.653747 46.83933 -5.8298907 -26.970839 4.5393853 3.6784055 18.890148 37.976116 -49.001102 -19.346863 39.8269 -27.737934 6.123391 10.988538 -0.3356102 -23.2892 7.82108 -20.557098 13.758288 24.484222 36.6064 51.845722 0.19624913 -35.68181 7.8228884 -23.327995 -28.55573 25.17222 6.260967 20.25561 35.278023 -14.986254 26.832026 11.807831 30.503593 -6.752456 2.1148381 -10.897694 -4.00254 45.37847 20.717602 -47.639153 -48.843822 3.8784573 6.467126 -16.730013 4.348122 28.728743 15.9690075 -4.3720565 -0.3357941 23.532606 35.28404 7.2495995 45.54296 -13.268007 -2.3656847 -3.7726228 8.065852 -1.7788582 27.129103 21.168629 6.642777 -25.327038 -3.7349455 13.363334 12.171475 8.6250105 -32.69157 2.612636 1.7904638 -2.143059 1.2650418 -12.6577015 -5.0796323 20.52492 -35.615543 1.2175841 -4.8490763 -27.963322 -7.475609 28.961945 -17.156757 -10.873084 16.28941 -19.213715 16.827614 -65.80851 5.006856 -21.39611 -0.980375 -25.511915 30.4739 -1.4602551 4.432884 -21.646013 -12.956606 0.28073272 1.2077324 41.22781 3.9693813 -13.585105 5.9632425 -6.7024655 -16.020355 10.085165 -6.5344934 11.82697 13.349013 10.44011 -10.533425 -13.515987 25.149055 22.60998 -4.037244 -7.465896 13.777719 4.3470073 -8.185631 21.28727 -31.970655 -29.538599 -15.063493 3.194994 -21.463284 -2.169146 -15.364707 17.58275 -0.90429544 1.3611782 -30.009785 29.203865 -11.637282 -22.437536 -15.89301 0.83218 5.8370976 3.5002155 37.87058 -16.78974 -20.243088 24.715416 -19.032177 -19.715603 -9.896795 -11.287578 -10.906172 31.81581 9.708542 3.0279663 -2.1158652 25.824547 21.995186 25.970982 5.379168 23.321896 0.42199776 11.018029 -28.655054 24.368326 -5.4934525 16.437069 21.997946	(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid is a C82 mycolic acid having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate.
160907	-0.5158987 0.842052 -0.9518825 -1.3606699 2.4350088 -3.4105427 -0.11744714 0.5869101 -1.969439 1.0898918 2.0016956 -4.170173 -0.3022531 3.3620386 0.66486883 -1.1719186 -1.4227357 -0.9915957 -7.1308713 2.1220627 -1.4503051 -4.8105283 -0.18422578 -1.9477112 -2.2958915 1.9147598 -0.020777896 4.1284184 -1.0145618 -4.5029173 -0.34882802 -2.570323 -1.1146172 1.837725 1.7458944 3.9718177 -1.2736305 5.843336 0.47119302 3.3610232 -2.3044236 0.06384842 -2.0405087 0.08720358 -4.815392 1.2069162 1.8983141 -0.61848485 0.8767538 1.2942667 2.2240443 0.030416608 3.0842927 -0.6582477 3.0276048 -1.3383244 1.6466143 1.1574632 -0.3190433 -2.9142425 1.1238183 -4.259367 3.4895346 3.1328516 -1.1422737 1.2670171 1.5762974 -0.06134467 0.5968141 -2.0066304 0.30767316 2.0884233 -2.6034245 1.9436278 0.39726824 0.9532947 -3.5688484 0.9616496 1.1020043 3.494935 -1.6347548 -0.25933596 -0.45441628 2.6005363 1.1662352 -2.425277 1.5442863 1.3874414 3.5524585 0.48389876 -2.5157611 0.30922478 1.89158 0.019686908 -0.6619496 2.3411927 0.9635917 0.54784214 -0.042845458 0.6842721 1.138952 -0.41615176 -0.6371499 -1.4821376 -3.2517228 0.1243442 -2.550261 -1.1217161 1.4852419 3.5051913 -3.4467518 -1.1864165 -4.6734357 -1.1084039 1.997755 2.9914663 0.45025355 3.3454943 0.43729958 1.7344966 2.7266333 -0.14000632 -2.0164843 0.07223399 -0.14034483 -6.7676697 4.5685015 5.9402776 -2.0230474 2.1994202 2.889328 -1.4226371 -2.5449347 0.48501825 1.6341608 0.80621475 0.03361185 0.112975374 6.6940446 0.27717453 -3.1389792 0.859801 0.08372721 1.7074441 5.486931 -4.697721 0.29869062 2.4815695 -2.5836864 0.4873712 1.4344032 -1.2881107 -7.175625 1.6202022 -1.2109537 2.357829 1.5265554 3.2812333 5.5765743 -0.71017444 -2.6631055 3.620034 -1.2353992 -3.1862082 2.3315446 -1.9043636 2.5812037 3.7815444 0.1279246 2.4534662 2.5655375 4.9744163 1.9677057 2.7192533 0.20555519 1.2264992 7.712228 2.3651714 -3.4097223 -4.019105 1.6465329 -0.13611034 -3.4732807 -3.5401025 3.425533 1.2178828 -5.5398364 1.8555455 0.6575745 2.5636184 5.6791706 5.2164116 0.18215439 -1.90962 0.5074467 0.30848977 0.9403452 2.7591562 1.524388 -0.10497044 -1.6468403 -0.49252006 0.3468236 -0.27591074 1.8643751 -0.045171767 0.9529518 -0.99104196 2.732785 1.3844298 0.2749611 0.8793471 -0.25872058 -0.9281043 -0.42110205 0.9056703 -1.6484659 0.8660697 3.246727 -1.6725068 -0.55321395 3.1658292 -1.1158525 1.1369658 -4.454284 -1.6659377 -2.2821224 2.0306528 -0.092713706 1.3437485 3.686492 2.3291526 -1.4402761 -2.8715477 2.7658408 0.25419003 2.6935167 -0.13402319 -3.5243583 -1.2173028 -0.9132544 1.1513635 1.2208011 -0.6602342 2.4010384 -0.5959153 -1.5952994 0.6306205 -1.3587623 0.07865903 1.4778644 3.8602972 -0.29732993 1.310099 -0.7476296 -0.64200556 3.0206802 -0.38472039 -1.0813411 -1.4031059 2.1506343 -3.1368876 -0.49684235 -2.2652435 2.5577376 1.8792745 2.0670369 -2.7884848 2.6541932 -0.82849336 -1.6313335 0.16670957 1.8308053 2.9318297 2.9038892 1.3456085 -0.9653108 -0.884192 -0.30258018 -3.4196734 -2.0677116 -0.055673804 0.4407722 1.1762034 1.8897128 0.15278852 2.2289872 0.023543911 1.2611368 -0.9755693 4.3025618 1.0253061 2.9959383 -3.0796704 0.5134175 -5.545203 -2.0977414 3.1572456 2.9396977 2.566839	(S)-carnitinium is a carnitinium that is the conjugate acid of (S)-carnitine. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a (S)-carnitine. It is an enantiomer of a (R)-carnitinium.
56927729	-4.5894985 4.918897 3.1712217 -1.5313201 -0.1778607 -17.182156 1.8105906 -1.4064524 9.926502 4.783947 1.0560501 -4.2767305 -7.512534 4.2016397 4.6477666 -2.5702527 4.880629 -8.936121 -20.139837 10.609247 -4.9728804 -14.454411 -10.26208 -4.6954875 -7.356362 0.76511264 3.3849778 6.6085534 1.104726 -6.7226887 3.0968392 -2.7548578 2.7510786 9.094814 14.069814 1.7148955 -5.106911 9.502487 3.0568457 0.37633955 -8.104046 5.9266105 -1.3616908 0.46452403 -2.8696558 -1.4613822 -0.36222953 6.231229 -0.7903114 19.239395 7.297495 -3.6501632 9.417639 2.9008932 14.026536 -0.32927197 -2.9473457 9.445556 -3.5001636 -3.2828126 4.7284703 -6.423212 2.295247 5.2231703 -6.70485 0.57213306 5.3964243 3.0634882 0.35006863 -5.6473293 0.5265783 4.341394 -11.9540825 3.0382638 -1.0364467 -6.1849966 -16.918337 9.401905 -0.17335275 2.966349 -10.868557 -7.0278454 -6.1427 3.4489768 6.341205 -3.856596 7.2730756 1.689345 9.005604 -2.3390856 -2.2602098 1.5412253 0.70689523 5.863981 -2.3186717 -2.8161628 8.575487 2.6939337 0.23711032 -3.7952056 9.31265 -1.1711959 -12.777536 -1.2844945 6.58035 3.2370396 -2.8189788 -1.0248387 1.1949277 6.857051 -7.6510887 4.3709083 0.9155994 -1.312285 13.165739 -8.762585 -2.7672927 6.333541 8.59755 7.1729803 7.631931 3.2530806 -9.009923 -3.0345182 7.752662 -17.446796 16.325932 7.6013694 -10.973457 8.775539 0.9775316 5.6505594 -13.995475 17.124548 18.19715 3.1977305 3.664518 -2.5855474 17.501034 13.13154 -7.1456103 -0.893963 1.7252872 4.8005996 20.194437 -10.118071 -6.6330376 15.907493 -11.836516 1.5595903 6.248702 3.7277582 -10.014477 5.359137 1.0293417 3.9265566 16.308695 9.579038 19.356373 -4.485528 -18.620684 0.15465693 -9.072999 -1.4539504 6.0724807 -3.3649445 24.25857 8.82253 -12.472866 0.81523263 7.8972144 10.8889065 8.233509 -0.690703 -3.160973 -1.1736571 14.63425 14.512129 -3.8642068 -3.753243 -8.34016 1.9120886 -8.568353 1.1645238 1.4644063 -3.012023 0.6270046 -5.712383 3.7176976 0.38846794 6.700425 4.4005675 3.1710362 5.011801 0.9440533 5.9681563 2.6880205 0.5856104 2.7966118 2.6195588 -0.5921718 -2.0110686 4.956044 13.168802 3.6746929 -0.9886644 -0.28875014 1.274162 -0.01828844 6.9730864 1.2223532 -2.7887 -5.8259983 -3.6592913 -4.077653 8.018922 -3.2064576 0.32629097 4.8696384 -3.8251941 -0.98903525 1.368302 -2.4842467 9.047744 -4.3802433 -7.29565 -8.258501 4.529628 2.3228703 6.0488186 -0.69452536 2.4489834 0.32517907 -0.15539765 -0.92889285 2.3605454 7.8112535 -1.1347817 -13.18552 -5.8596973 -1.5942973 0.53492224 0.13440526 -4.033579 6.575209 1.6677068 1.9571612 -5.8167915 -3.1526334 -1.752678 3.6025248 3.122765 -4.4666905 4.693411 4.408671 6.859828 0.6936121 -12.351141 -4.624944 2.6568062 -5.442517 -6.3444433 1.103101 -1.8216717 1.8850331 -3.341369 5.5697594 6.482984 10.235309 -3.3572223 1.0764539 -0.639383 2.5731823 2.2514527 13.233773 11.079534 -2.2040868 -5.537029 7.2568765 6.5424047 -2.3521056 -0.5835759 2.5819263 1.6080029 9.166678 -8.454575 -4.086404 -1.9458799 10.789823 2.3440292 7.5109224 -6.561709 16.301434 -2.9834151 3.5434005 -15.446267 -3.5084527 -2.634021 8.156937 4.9304185	Alpha-D-GalNpAc-(1->3)-alpha-D-GalpNAc-OMe is a methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and a disaccharide derivative.
5281610	-2.300044 2.5890124 -2.1704605 -2.5792446 0.6534253 -8.154632 -4.700543 3.4436724 -0.25487936 0.99655086 7.200577 -7.6182046 0.2659578 10.474393 7.5252743 -0.6048161 6.035736 0.45789975 -11.735162 4.4368644 -3.996878 -6.322615 0.708617 -5.4434066 2.9732835 -1.3535637 -0.79394627 7.4113946 -2.541242 -2.6038394 -1.4841449 -0.77656406 4.166629 2.7999282 0.94033355 3.9148088 1.078345 1.7983065 1.4452302 -1.9333985 -1.2484957 0.6836372 -0.58547115 -7.3594236 1.925829 -1.5205046 8.196728 -3.6556263 2.0955138 7.719492 6.089909 0.60226053 2.3589718 4.466671 -2.9814734 2.4247603 -6.885333 -4.7190466 -3.2446518 -1.062531 -2.8115017 -2.6401258 -1.0415618 0.7216083 -1.384405 -0.35430312 0.78680146 2.605855 -2.592739 5.5404153 3.5938644 -1.7257738 -0.8789023 0.936103 -2.6193674 -5.452645 -6.2042584 10.710079 8.132885 7.7296124 1.3232417 -4.7899394 0.0027024671 0.21615085 0.21726695 -0.98661566 0.32852268 -3.2797205 9.571385 -3.6707242 -0.52622944 -7.3569927 -1.2888145 0.090703815 2.0073993 0.90019214 0.94310665 0.3016011 -6.0707 0.36029816 -0.8274928 -7.4486384 -7.8635697 -2.1223545 6.190762 1.6530309 -0.29418638 -3.3743384 2.651948 -3.4545157 -4.7612343 -1.8137455 -2.3385365 -0.011391833 7.4488196 -4.759345 1.013125 -2.3368785 2.7386994 8.289542 4.1552467 0.75454277 -6.1223936 -3.381141 8.556335 -5.9327235 4.1416416 5.2714868 -4.615651 1.7602435 2.9976103 1.362189 -7.9788027 0.13657987 10.447757 6.0403376 -2.5973053 -5.4319425 3.037071 8.211349 -3.5285914 -2.5514188 -1.9481277 6.4419475 10.644098 -6.062348 -1.1885403 0.34721428 -6.378545 -0.12425391 9.58528 -4.013313 -14.810255 3.3393 -4.0612025 2.596068 6.1352053 0.9332784 -1.1174293 -8.332813 -1.9878211 0.49449444 -1.9817231 -3.597017 9.130449 -3.0909963 12.222886 4.1044326 -1.7093832 -5.58781 -0.44451177 2.0337634 6.8255754 -2.590821 1.6491046 -1.0860342 4.4472713 0.022177443 -4.715195 3.78689 4.9128094 -2.8124442 -9.579952 -3.2311566 3.7080061 -1.9976139 -6.0429845 3.8752048 -0.99270767 1.3815778 5.753876 -0.9633207 0.5678182 0.53380156 -8.066556 -1.1640576 4.55838 -2.277747 -2.5166826 -2.2276723 1.4915552 -9.653993 2.7011325 3.573996 -1.1828383 -1.1026945 -0.50525016 -2.8472211 4.8461924 1.616884 -1.8871586 6.8239107 -0.026402347 0.057102434 4.108512 0.66432303 -1.4182848 4.439744 -1.8106114 -4.502928 1.2768441 -8.047731 -4.833565 -2.2714243 -5.6787744 -1.5809107 7.8557987 -3.0242002 2.2596147 -5.743049 4.327388 8.627474 3.3112462 -1.1885765 -4.828869 -0.8473429 -2.9028513 1.1377643 0.05113092 -3.8339021 0.5644089 -6.5591774 -5.8195324 0.20370167 2.6520069 -2.0973654 3.263616 -0.77228665 -2.9337254 2.1937149 1.5349293 6.519071 3.1350303 0.21518923 -3.7380283 -1.1489315 2.9410832 -6.69358 1.7052456 -6.4381313 -0.2581003 -5.7018285 -5.501769 4.549492 -7.31643 -0.555563 -0.18395692 1.1352952 1.1620392 5.662985 4.8254457 -2.612128 -0.4716821 11.672245 9.206367 -1.5647143 4.76994 5.2003803 2.084013 -1.5928216 -9.049506 -7.0841007 -5.237558 6.185753 5.7486362 -5.6675444 3.4341393 -0.15791818 7.770586 2.3990314 0.63469666 0.77456266 6.68096 -1.4873906 2.200464 -4.7885013 3.4444752 -2.5955844 2.860639 3.248889	Datiscetin is a tetrahydroxyflavone that is 7-hydroxyflavonol bearing two additional hydroxy substituents at positions 2' and 5. It is a tetrahydroxyflavone and a 7-hydroxyflavonol.
6033664	-4.228451 8.021859 -2.8006117 -3.7039115 -0.8410958 -11.62519 -12.773442 -0.039202653 -4.131819 1.6817594 9.258289 -6.6581554 1.3666824 7.523403 2.1085408 -1.3570116 7.7432036 1.2038534 -17.155592 7.116138 -5.6514616 -2.6726363 1.7384197 -10.895511 -2.5594895 -1.6861938 -2.116154 14.0503025 0.024899289 -6.923739 -2.0358703 -1.7860303 5.7207355 7.0735555 2.2593138 4.487058 5.9618607 3.172689 0.7988097 -2.5191996 -6.6652517 3.5201035 5.0889955 -10.675425 -5.7745247 -7.8615003 8.107731 -6.9221644 -1.8222485 2.349859 13.693397 1.8215302 6.4823875 3.8646545 -2.069321 2.5750701 -4.9629135 -7.0207644 -7.1663265 -1.6981024 -1.5227587 -0.20701265 -2.7706048 7.8713636 -1.6567605 4.4483085 2.3707938 0.19023746 1.5111613 4.368931 -0.06999448 10.208038 -6.050804 1.7376804 -7.6478357 -2.178799 -5.597853 9.053708 10.133677 11.174152 3.322654 -4.9124475 -0.20165244 2.0567727 -2.5354528 -6.689086 1.5462551 -1.5640211 14.657773 -0.70098954 -2.7694924 -14.477285 0.3858861 4.1256614 0.6203316 1.7042451 2.5137093 -1.7418761 -11.149246 0.20050687 4.778863 -5.8085933 -7.6603208 -4.5289803 2.633914 5.9594746 -0.41560668 -6.0878673 -1.2300069 7.766934 -3.1500323 -5.705495 -5.059338 -4.9259453 6.4176264 -6.040635 3.2277575 3.9566612 1.3505764 6.3675785 3.853921 -6.548687 -5.684581 -3.3397853 10.996446 -11.822053 11.564181 8.2754755 -0.5513954 2.9689121 7.91993 -2.28142 -14.319763 6.9876633 12.047172 7.257728 -4.7190456 -6.4410334 3.2777503 5.6746483 -2.425069 1.203951 2.9238577 4.7732196 15.108909 -16.378973 -5.838619 5.2858515 -9.094491 1.015795 8.607068 -8.854447 -12.693985 4.8497195 2.274827 1.4240295 6.237603 2.2440445 0.32281148 -9.988341 -2.6965697 -1.8512229 -2.869844 -3.3841941 0.94375145 -5.862421 20.93685 7.1935077 -7.6208673 -5.3729453 -2.7208853 -0.7435907 11.455967 -2.170053 7.0000215 -10.285888 6.924769 -4.410494 -9.161549 -0.3904926 9.3677 2.1963782 -7.621165 -4.2472334 6.6513543 2.670632 -15.84859 4.466589 1.2914472 0.76699966 14.089901 -1.2427493 -0.3285325 -6.519203 -5.1346974 -5.3452864 8.993851 -1.5725852 0.26180494 0.7705284 2.2001903 -8.760649 4.026418 5.1685 2.9858074 0.085397094 -0.040789172 -2.7081552 9.7318735 2.5215244 -6.169516 10.912801 2.4021077 -0.49664813 10.481817 3.7861536 -6.499763 5.815145 1.6661236 -0.800926 8.443532 -11.21735 -11.9503975 -4.329011 -11.175004 2.206783 6.4590864 -4.1554747 2.842226 1.025568 6.5458603 18.5291 2.0730562 -4.5163445 -3.8764646 2.5934296 -1.7003239 1.0887586 -3.9381485 -1.4643099 1.2634017 -5.9769964 -4.7430234 3.9943964 -4.9545097 -5.1913385 6.0176764 1.6571535 -11.572387 2.0342193 1.1798325 8.168054 7.709702 -2.4882777 -6.9400597 2.3515477 6.9819484 -7.213522 4.5913005 -7.279012 -5.897795 -1.6245211 -6.0937796 1.9459933 -8.2844925 -5.4209657 -0.96384996 3.2999818 2.3139226 0.56131786 4.7925963 -5.2968707 3.146959 15.720886 18.73404 -5.2343106 3.0153654 9.859201 -2.2025218 -1.4405372 -14.983804 -10.753278 -11.251819 8.5288315 1.540749 0.8975189 1.8476781 -5.092721 5.439638 -0.014043786 5.834167 5.307246 11.364448 -4.2262297 4.8604317 -8.850827 3.4305854 5.2381063 3.793822 7.559336	Flumethrin is an organochlorine acaricide, an organofluorine acaricide and a member of monochlorobenzenes. It has a role as a pyrethroid ester acaricide and a pyrethroid ester insecticide.
24771786	2.2525976 2.070155 -1.8732443 -2.347223 -3.5575304 0.7391532 -3.7140093 2.1798825 -0.48362768 6.2209435 2.9544683 -2.4525757 1.4063399 6.6409883 1.6666437 -0.86591434 6.948695 -2.5561018 -3.6502788 1.5514754 -1.9812492 -5.315036 -4.6961427 -1.1253575 -4.1376457 -0.11361852 0.97670466 6.938953 -1.1231244 -3.3295438 -0.49063006 0.513532 -1.9112395 2.7375367 4.45867 0.491884 -0.43421924 3.191955 -3.030252 0.30257717 -1.0392276 0.97393245 6.4663024 -0.9517797 -0.8606907 -2.3080997 0.32564682 -1.9964917 -0.4323462 1.808272 3.544726 -3.48267 3.592103 1.0491792 1.8636736 3.7457552 -0.313379 2.9092057 0.074751765 0.4564907 3.4377484 -1.4752002 -2.6623852 6.011207 -1.1727307 -0.2592526 0.96796817 1.5436157 2.181507 -1.6122731 0.21692316 2.193471 -4.09697 -0.79514205 1.1761197 -1.555149 -2.6160889 2.3657913 2.9296968 3.1387646 -2.5532575 -0.02110967 0.6963724 4.002847 1.1258956 -1.438552 0.32798272 -2.3181994 4.2140474 -1.5149837 -1.1156867 2.3204648 0.724193 2.3007045 -0.7151785 1.1270027 0.80526966 0.1163214 -2.3462543 -0.6007345 1.4920686 -5.2901444 -3.371152 -0.21024272 0.2899729 1.8503872 -2.8124487 -4.3886976 0.31171238 2.6325402 -2.8265235 0.9095054 -1.9082875 -0.49590582 -0.23542249 -2.3592882 -0.1896931 -2.14164 2.5049381 3.8715296 1.7124325 0.44920123 0.8583253 -1.2452906 2.7528777 -5.4032497 2.3405013 -1.1468365 -1.4667442 2.9684517 1.5648977 -1.7417114 -4.516478 0.36299548 3.6075265 1.0445616 0.42947528 1.52633 5.169192 3.625121 -2.9547837 -1.2663357 -0.731203 2.6201394 1.4749687 -5.6525755 -2.036208 1.4545656 -5.222572 0.540664 -3.2384312 -1.9581671 -4.824817 2.2276518 3.6562247 -2.0399442 0.1721274 4.7841344 3.3265238 -2.589353 -1.5341376 2.9307418 -0.7913295 -3.1137047 -3.872849 0.93869364 0.76727223 2.2875967 -2.3229663 -0.83948946 -0.68190604 1.5276453 -0.94687104 0.28202447 -0.3110448 -1.9213136 0.6488128 2.4579115 1.0505424 0.9573785 1.3438047 2.339938 -1.2989166 -1.6397251 3.8316293 -1.6094161 -7.627328 0.9651954 1.1989286 1.1836777 4.5936384 3.0125976 0.5511652 -2.312544 0.9773083 0.005325943 3.741753 -0.8719338 2.004726 1.6455176 -0.27656454 -1.7789214 3.242706 3.7300682 -2.3058639 -0.4328133 2.4163404 -1.6542352 2.9455636 2.4647057 -0.009008516 2.8417928 -1.8507006 -3.4968886 1.7035449 -0.7216071 0.27334052 -1.6945688 1.5261282 0.3125936 1.9276386 1.5350316 -2.1021752 1.2677662 -3.643373 -1.0798402 -0.35462078 0.97883224 -0.3582266 1.74385 -0.6638804 0.7461672 2.969317 -5.596483 2.3262768 1.630673 2.2978957 -1.7701738 0.084792785 -5.017683 -0.54811096 1.505072 -0.20543659 -1.2982419 -3.1803293 -0.5862417 -0.22219108 1.8688413 -1.16114 -1.6027689 0.23039141 2.5981693 -1.4141953 -0.5738374 1.151919 2.6039774 4.1371636 -2.3261554 1.2688124 -0.814024 -2.6127234 0.19531855 -4.005245 -2.8646073 -4.3807325 -0.032566644 2.3759544 0.053612906 0.8774401 -1.0680718 -2.1835606 0.05105041 -0.12267176 3.9774923 -0.2718643 -4.2218895 0.69924474 4.162572 0.55953264 -3.2883399 -7.431046 -0.4251657 -2.1948266 0.66499597 -0.6690017 -2.9300814 -4.41359 -0.13195816 3.4447718 1.8866048 2.492252 0.74868023 5.633011 3.1478086 -2.3360362 -4.291562 1.9124477 0.6125139 -0.5122019 3.5793436	4-(1-methyleneallyl)-1,5,5-trimethylcyclopentene is a cycloalkene consisting of cyclopentene having a buta-1,3-dien-2-yl group at the 4-position a methyl group at the 1-position and gem-dimethyl groups at the 5-position. It is a cycloalkene and a polyene. It derives from a hydride of a buta-1,3-diene and a cyclopentene.
56927816	0.07188446 9.169391 -3.5488353 -5.4130335 2.9880843 -8.073409 -13.026012 5.8161554 -7.6301003 3.8230386 9.092301 -9.640002 -1.5336063 11.571555 2.8686147 -2.5200183 6.2323055 2.005801 -9.949114 7.404642 -8.446285 0.2435042 -4.3549166 -12.582714 1.3660755 -0.37563598 0.6902829 11.431852 -4.8958235 -4.768017 -0.49214005 -1.9227003 3.1225548 6.505751 -1.3787007 4.2421303 5.6526732 5.032077 -2.0160553 -0.87395406 -5.7135477 1.2244691 3.7225103 -4.401198 -2.4702008 -3.2263727 9.810179 -8.463103 -0.7967892 1.7621582 7.9709926 1.0698959 4.2330203 1.7188257 -5.182565 -1.0936021 -3.661329 -6.316514 -7.052112 -1.5012163 2.0283499 0.06677869 -2.3743265 3.1231613 -1.5945358 1.6672599 -1.1962891 -1.2702289 -1.1466002 4.6053634 0.091671005 1.3220284 -0.9947544 1.4109708 -2.9111261 -2.636968 -1.9789209 10.218117 10.783628 10.154544 -0.2805477 -8.351871 -0.20715024 1.2187471 1.2793633 -6.042983 0.6195142 -0.91882026 13.66827 -4.2285933 -4.005749 -8.510002 -1.5216768 1.4533192 -1.3752992 3.7873342 -2.7639055 -2.0665479 -9.0805645 3.612249 -3.4478974 -6.1122046 -7.5701275 -3.124183 2.9103668 3.8899543 0.2983755 -6.7852545 0.5349537 5.255554 -3.9872026 -4.73884 -5.3265367 -1.9779066 12.097282 -6.8812275 2.2031898 2.9836953 1.2982141 7.8077235 1.9432579 -3.2893603 -6.9945025 1.1285346 9.276472 -9.198996 8.531622 9.902615 1.076938 4.4928193 7.7773004 -0.19615318 -13.739816 5.7461367 9.596972 4.360527 -2.63363 -4.8475184 1.7476399 5.877796 -3.2904449 -0.42272627 2.7543962 6.0030026 11.332309 -7.578515 -4.4792523 5.6544952 -7.8807936 3.5494719 11.040706 -6.6363254 -9.318722 2.055471 -3.9829621 0.06376479 5.409724 1.2870483 3.4184377 -8.296722 -3.7334247 -3.8358715 -8.87884 -4.7698445 6.144082 -7.782796 14.807599 5.495549 -5.71261 -4.19231 -1.9883231 -3.7005222 9.088867 -1.9652895 6.1523976 -4.080565 4.4338174 1.6187477 -10.524368 -0.57163966 12.914478 0.7606805 -6.4101157 -0.93188703 6.9305243 0.63143116 -7.4302278 4.0751925 -2.4171877 3.5415168 12.426775 -4.485055 0.6912422 -2.542846 -8.77167 -2.7704706 3.267934 -0.95847327 -0.57450354 0.6279449 4.3113327 -10.813306 1.1815708 2.9488127 1.5113106 4.2938724 2.304055 -2.288427 7.441804 6.266026 -0.961066 7.0615115 2.6941113 2.0756042 9.266318 1.2646582 -2.902248 -0.21571133 -4.823854 -1.8180627 7.819815 -11.059586 -10.910616 -7.7141223 -9.493329 -0.5525637 6.376564 -2.83731 1.9902086 -2.3138874 0.99992436 9.791481 1.6718637 -4.04328 -1.3180352 2.3098986 -3.0123243 2.8306773 2.6556468 -1.3120277 2.476554 -7.824984 -7.4738994 1.1525033 -3.4739356 -3.9937491 6.506161 2.4125469 -8.733604 3.7638125 8.421691 8.815993 10.5458765 -1.5449752 -9.382492 0.60501045 5.670776 -6.2312007 1.2542783 -11.451111 -2.2509646 -4.105151 -7.3541713 6.7456837 -8.485368 -2.1281579 -4.561025 0.61181796 2.8531523 5.555815 2.1205978 -2.0613844 1.6559554 10.218551 16.50585 -8.046034 0.26475698 4.387323 -3.676981 -0.98807865 -12.528585 -7.8319206 -7.875224 7.9174576 5.2623153 -3.8132062 5.4627357 -1.9960288 4.193476 -2.5209475 3.302338 0.122873165 12.210758 -4.8746367 3.2680666 -8.471614 1.9387254 0.63679713 2.1732762 6.911969	4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide(1+) is a singly-charged organic cation obtained by protonation of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide.
71297768	-7.8233433 24.201553 14.267709 -1.3311656 2.878259 -65.25394 7.2237644 -1.3227694 39.962532 13.690997 -2.1588182 -16.796513 -31.634684 22.51579 17.268667 -9.963174 17.186838 -27.830301 -78.27893 37.302975 -18.453476 -47.580105 -36.39012 -16.511675 -30.314861 7.7404575 7.9487724 19.617016 5.1909223 -18.720152 7.385493 -5.495891 10.279188 28.48495 55.912724 -0.7290397 -16.641493 33.37271 7.8287535 -0.15345618 -36.90387 12.476951 -6.757883 4.13186 -9.625238 0.8700175 -3.2402244 23.2694 -3.4597025 68.482475 23.090332 -10.22218 32.520954 4.4318647 49.651627 0.65912956 -12.936139 31.02393 -12.595155 -7.229746 13.707914 -24.283815 2.2733934 18.100708 -19.333672 -1.2915195 13.532041 13.266676 -3.04752 -25.475266 2.3271716 15.3930235 -31.100037 15.14814 1.009566 -21.295988 -54.60585 37.564053 -4.1573553 7.4857206 -28.753702 -23.556461 -17.08501 8.804433 17.56175 -6.3378396 30.325792 9.349024 25.422009 -11.883494 -3.3220446 -1.5536138 -1.4511967 10.000748 -5.125538 -17.524406 27.96611 10.16491 0.21768259 -11.80693 31.064411 -2.0165954 -44.857685 -1.5136318 29.789177 14.343207 -2.4368522 5.3004766 6.2346745 15.2205105 -23.145178 20.993261 14.250536 -7.345993 47.923615 -30.967312 -15.131769 16.091265 34.08353 26.220518 31.544567 11.165404 -38.845493 -11.781204 20.70577 -64.41132 51.71667 25.718752 -40.34483 26.047874 -0.49576545 13.0171795 -38.62663 52.883053 69.732414 15.634856 17.979328 -11.075923 48.92752 44.30333 -27.863726 0.17853963 13.148902 13.857005 72.61593 -24.036674 -25.70759 52.66681 -41.271896 8.080377 30.258587 13.808691 -30.833986 12.128396 -0.72462296 20.643126 59.75068 33.269375 64.01953 -13.715369 -59.388397 3.222368 -28.137993 -1.7207297 19.725134 -8.484422 92.188995 24.139969 -34.41882 -0.28040957 25.829283 35.89625 27.140364 -9.192825 -10.417097 2.8154242 41.857777 39.97232 -9.681445 -5.6271753 -35.502937 8.110443 -32.01113 0.38456693 4.1125154 -12.3401165 11.367015 -27.68732 11.035386 -3.9147816 21.275959 17.372293 7.42878 22.581572 2.4762597 25.045536 5.1834054 3.1199992 6.6804047 7.764706 3.4691617 -4.862333 18.05201 43.682102 18.180933 -3.778957 -8.985399 1.9321462 -2.0361743 27.14261 6.873365 -8.682258 -25.938059 -13.618235 -17.578997 27.256165 -7.362768 0.96070665 16.43936 -21.068836 -8.114504 -4.2232614 -1.2731706 31.150751 -13.029474 -32.116512 -32.031788 9.5907 15.9725275 15.424796 0.7424415 8.317266 9.935506 5.513918 -8.102074 4.4408274 37.009544 -2.5841868 -45.40076 -20.071754 -11.153923 -5.6098795 -1.5963881 -7.51667 27.99527 8.514877 4.7456393 -23.835468 -8.223511 -6.3341713 10.667155 10.813189 -21.3262 17.973984 22.454247 28.193047 -0.48801792 -48.80226 -22.2131 12.196876 -23.93436 -21.394863 9.3489065 -3.7389884 7.055072 -14.664575 23.577967 17.635756 31.833364 -6.5789332 3.4050694 2.9628286 3.6054883 2.4959073 50.648388 47.191025 -4.5447955 -22.75991 24.110245 21.119623 3.1907156 -10.635017 6.355697 0.23666768 32.63209 -29.362396 -19.413218 -13.84588 39.752903 11.336273 15.11099 -18.616055 56.825184 -4.2377176 15.708745 -47.391678 -8.02909 -12.618889 27.270039 12.666286	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is an amino octasaccharide that is the linear hexasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the disaccharide alpha-D-Man-(1->3)-alpha-D-Man attached at position 6. It is an amino octasaccharide, a glucosamine oligosaccharide and a (Hex)6,7(HexNAc)2.
65110	0.4123373 8.795835 -1.030039 -0.7684438 2.7516377 -13.691949 -2.2741504 5.4515963 5.8719945 3.6370482 3.4118674 -8.773014 -3.5945704 5.5704556 1.3846743 -3.318717 3.721622 -2.811948 -17.645647 7.358614 -4.667675 -7.7022324 -9.897549 -3.1866481 -5.930006 1.2075866 -1.2794521 4.305163 -0.6372751 -6.369228 1.020972 1.0357622 3.48689 4.96233 9.764958 0.56598604 -0.50985825 5.557777 2.7735474 -1.434432 -7.3853073 3.7086928 -2.2706053 -2.0261443 -6.936322 0.8630414 1.5194435 0.75138485 -1.1606628 5.504492 6.669651 -1.9918365 4.3563986 3.737845 7.1906576 -1.1065657 -2.2994194 -1.3885777 -5.447369 -4.72649 2.4763265 -4.2442403 3.638765 4.5067306 -5.329908 2.1246707 2.1790683 3.2530606 -0.15155718 1.2128686 1.9776273 2.9714227 -8.380755 2.1653714 -0.8760711 -0.20742886 -7.3557115 5.845087 1.3847209 5.2131615 -2.931245 -5.1760864 -2.3512535 3.6573346 0.3695628 -0.8507033 6.6053677 2.638764 4.5755863 -3.9762068 -3.379375 -1.5992384 1.2654202 0.42471302 -2.9887133 -1.368458 5.589895 -1.2244952 0.07861096 -1.3054011 4.7133927 1.4064212 -8.939776 -0.1334931 3.5673635 -1.2515595 4.13307 -0.12532437 1.4085975 5.101288 -4.141185 -0.06446931 -0.9323679 -1.0749158 9.95875 -3.8108952 0.30228978 0.8353709 7.152256 5.6079407 6.403579 -1.3736572 -11.612773 0.42661577 3.6617775 -8.246695 12.402905 6.3269043 -3.087615 6.3316855 3.9152958 2.60986 -7.8469925 9.9340515 14.992861 1.7404037 4.9239435 -0.13773794 10.304725 8.370027 1.1104403 -2.1179233 2.3789487 3.7602775 12.582889 -5.3279667 -4.3672886 12.139665 -9.754165 1.8107241 9.060283 0.9173412 -10.782575 -0.13486429 -1.9074297 4.0533204 11.463254 7.102777 8.907229 -4.967351 -7.3609314 -1.4225953 -8.918141 -2.2268908 3.1593482 -6.8010964 18.767641 4.4009924 -5.4101634 -2.8178797 2.2989492 2.8516476 8.725814 -3.2025936 0.9729147 -1.3111455 6.996839 3.0604331 2.2835193 1.3083103 -2.4139664 -0.97610694 -3.772746 -3.2510455 5.5995 -1.93061 0.8113148 -4.257963 0.76722264 -2.7030756 8.285053 1.8626319 1.7366363 0.46738583 -3.0648823 4.8079677 0.9649631 -2.5177932 -1.673718 -0.6404083 -2.1921256 -4.814068 3.7806923 6.406362 2.9423113 1.6709713 1.4041007 -2.0302145 4.4094877 6.155087 2.440127 2.1259863 -2.5388985 2.1431944 -0.24702701 5.965594 -0.0419055 3.9631305 3.5179 -2.165397 -2.2064784 -7.7873373 -3.3822436 3.3785956 -4.5491285 -5.1920342 -4.612527 -3.2690117 1.3045132 -1.7280849 -0.07364972 4.0897384 -1.3535268 1.7525886 -2.823681 1.4962596 7.8934803 -1.6143382 -2.609917 -3.0725977 0.2945093 -2.7399096 -4.050457 0.53347766 4.0170655 -2.0309086 1.1415055 -3.3008506 -0.3258231 -2.00239 5.1269703 3.1020803 -0.030269857 2.2936234 1.8015087 7.563982 -0.3692701 -10.92601 -2.8502262 -1.3875048 -2.977772 -3.657012 -0.39765167 1.4185947 1.8249525 -2.3959641 3.791236 3.5486374 1.8254408 -0.36822605 -0.052842937 3.1888978 5.018264 -1.8736125 9.5821295 4.601083 1.1753459 -5.4867196 -0.115407944 2.4729784 2.4109864 -5.430525 -1.6687847 -0.6199559 3.4401658 -7.354831 -0.37452072 -4.0781345 3.4939158 -2.7877123 3.353311 -4.1013117 7.2412043 -2.5658529 2.2018468 -6.783668 -1.6476786 1.6603422 2.1031947 4.153764	AICA ribonucleotide is a 1-(phosphoribosyl)imidazolecarboxamide that is acadesine in which the hydroxy group at the 5' position has been converted to its monophosphate derivative. It has a role as a cardiovascular drug, a plant metabolite, a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 1-(phosphoribosyl)imidazolecarboxamide and an aminoimidazole. It derives from an acadesine. It is a conjugate acid of a 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-).
5460861	0.79347265 2.6644785 -2.93988 -2.7656388 0.79499835 -5.538311 -3.843012 2.3325088 -4.154109 4.0312653 2.7632945 -7.5629177 0.31069463 -3.1069639 -2.563975 -3.2391658 -0.98587847 -1.2934664 -6.7170763 1.597266 -3.522331 -1.8404411 -2.6668644 -4.2379804 -0.69383293 2.1659815 -0.22685954 2.2808385 -3.3717504 -4.5466213 -0.92337966 -0.99879396 0.35807946 3.0212426 2.4153597 -0.20861542 -4.115798 2.500727 1.3027949 4.806882 -3.1307206 -0.9211536 -1.9211502 0.42851555 -5.317862 -0.2214611 -1.7395086 -0.19860241 -3.4481058 1.9417623 2.321347 0.5135757 0.43131506 1.9053485 1.9963572 -0.47475028 -0.19399121 -1.6339023 -2.115731 -2.1303844 0.6923326 -2.706914 2.8734386 2.6607552 -1.4328946 3.074661 2.461837 2.0544124 -1.2799083 1.1606344 2.8981526 2.371945 -5.577515 -0.2883581 -3.0011473 -1.2293494 -1.1393716 -0.13847965 0.49261916 5.117556 -3.9214015 -3.448906 -4.291945 3.8429947 1.5096896 -1.8986212 0.55654836 3.2209754 2.8460433 0.26330677 -1.1789274 1.7682501 -2.3462248 1.3465565 -2.1465209 -0.028291024 -0.27330244 -2.8406792 -0.5017825 2.2650588 3.1177237 1.9203737 -2.6425624 -1.3157622 -0.07967171 -1.4608992 2.2291307 -0.35120466 -0.51737726 1.960562 -2.4593499 0.7461661 -3.4482706 1.0773988 3.323348 -1.9901723 3.270643 -0.054915093 1.8173376 3.0260522 2.062087 -1.3711507 -3.3109412 -0.031074077 -0.60737467 -2.5541818 4.1613374 5.9448905 1.4623065 0.1945515 6.1175623 -1.3436778 -0.70897675 3.0472426 1.559206 -2.32889 -0.5885681 0.72233754 6.1033316 -0.9352338 -0.7611941 -1.3370831 1.9686438 2.6540542 5.6666846 -3.8179617 -2.1814775 5.160463 -3.9885457 0.5037739 2.0181038 0.6432255 -1.0311966 -0.5213643 0.02182029 1.2437886 4.176154 3.4595764 3.381875 -0.3641001 -4.175523 0.031449597 -0.70168376 -3.2716343 2.7149734 -3.7042031 5.552479 2.174276 -1.288831 -0.041569397 -1.7392213 2.3783581 0.8002237 0.31227207 0.82501656 -2.1259158 5.473647 2.4944115 -3.9339106 -7.577474 3.205847 -0.7490958 -3.311541 -1.8581369 3.4168527 1.8896139 -1.6986524 -1.7084175 3.7252378 3.3444278 6.1431484 5.003466 0.51954544 -0.93941516 -5.1420317 2.480698 1.3024232 1.7962053 1.966461 -1.660202 -4.5491133 -3.4520335 0.7727313 2.1195896 0.64227545 -1.7689408 2.0684211 1.7920327 2.8722968 2.0832148 -1.3781021 1.3846053 0.68187356 -1.5682085 1.7558837 1.2754595 -2.4271963 -0.6824672 2.6073859 0.46517593 -0.4731906 -0.8037112 -1.8566306 2.1148155 -7.3854685 1.186488 -2.4764516 -3.2453403 -5.1887665 2.9209437 -1.6226846 1.7334967 -3.9263988 -1.2401712 1.0334753 2.6558652 3.8434653 -1.5412304 1.3540721 -0.98954934 2.2687817 -0.20556411 -0.27363232 0.22549383 -0.0640382 -2.0849588 1.088035 0.08416476 0.32358843 2.8466759 3.7839806 -0.04538043 -2.0052772 3.7618823 -0.35045582 3.4196239 2.7175994 -5.4923687 0.57009584 -0.89965194 1.4434124 -3.308202 -0.0953824 -1.3558329 2.686849 0.77838135 1.0917559 3.229893 3.1965704 -0.71578944 -4.756444 0.4578122 3.167534 2.0386522 1.3924801 0.5220887 0.94509506 0.15043572 -0.07822852 -0.67145336 -1.8527981 -3.928748 -1.209598 -2.111848 4.031867 -1.709368 1.6546496 -0.1677178 0.64995587 -1.3499154 5.1107407 -1.0894635 1.7780896 -1.0896086 0.37897885 -3.9606333 1.3678186 1.8111616 2.7177756 2.867868	L-argininate is an L-alpha-amino acid anion that is the conjugate base of L-arginine; obtained by deprotonation of the carboxy group. It is an argininate and a L-alpha-amino acid anion. It is a conjugate base of a L-arginine. It is an enantiomer of a D-argininate.
638153	-0.34631446 1.6064259 -1.5341994 -1.3515859 1.063592 -3.1688693 -0.54735583 2.3452404 -1.2111417 0.5359537 0.43770206 -3.8315787 -0.7875501 -0.88416094 -2.1937861 -0.59370756 -0.9495611 -0.5068164 -4.2804513 1.6571004 -2.3499277 -2.6196966 -1.8934411 -2.617729 -0.39411288 1.3947027 -0.38469607 0.42845258 -1.2692487 -2.4928806 0.2968521 -0.62315774 1.3295851 2.3349957 1.3821253 1.4404538 -1.7721924 1.9737567 0.42303824 2.667545 -0.9660071 -0.235294 -1.0283419 -0.15313178 -3.590612 0.824602 -1.1107593 1.6428839 -1.1361 2.030666 0.3350209 0.50958025 -0.27714878 1.159297 0.8128122 -0.15237348 1.315313 -0.26938814 3.106892e-05 -2.3156402 -1.3160219 -1.5520743 3.6809466 2.9564683 -2.099659 1.8983228 1.440315 1.4260328 -0.7404496 1.4092786 1.0250223 2.0282564 -2.6320796 -0.029042464 -1.654036 -0.41901135 -1.0400808 1.2593489 0.5707141 2.7583349 -2.9984908 -1.1972469 -0.46112126 2.4611607 1.4984267 -1.6526644 0.23273739 1.9025894 2.6937513 0.048679844 -0.8783813 0.42466918 -1.0613521 1.3893316 -1.1319839 0.54587185 -0.08578114 -0.94919705 -0.67981833 1.3055264 1.4898375 1.5375519 -0.98703533 -1.1809201 -0.3839396 -0.9195256 0.03704092 0.5248789 -0.27129343 0.8920202 -1.3360233 -1.054003 -2.2910736 -0.11590496 0.6596186 -1.3943017 1.3677137 1.2099559 1.4127516 2.2833357 0.53919804 0.6931471 -3.393665 -0.14022443 -0.3769923 -1.4002898 2.8765578 3.0618138 -0.79987514 -0.039162815 3.4986231 0.14184913 -1.0179491 2.0277138 2.6745083 -0.2943708 -0.8922065 0.67259806 5.0543475 -0.150885 -0.5048173 0.2706044 0.84744215 2.1724815 3.7104418 -3.5026033 -2.563075 3.4854882 -2.7429464 1.170929 1.6213002 0.014133811 -1.7147641 0.9520461 -0.58375484 1.7664123 4.152409 2.1405575 2.033095 -0.47409552 -2.2733269 -0.041737616 -1.404652 -1.9749033 0.46027482 -2.50019 4.373034 1.4357564 -0.69593084 0.060863502 -0.09120767 1.4365373 1.1489567 -0.5146998 -0.025728352 -1.0789312 5.10027 2.0919306 -3.5547469 -4.3559747 1.8305197 -1.3358078 -2.612102 -0.75225157 3.403728 2.3705063 -0.40656802 -1.0414215 1.9426543 1.2518939 3.2459676 2.6631777 0.80509657 -2.0231307 -1.6070114 1.3786237 0.012191072 1.5816977 0.8766604 -1.3023605 -2.8034132 -1.1724995 0.9614344 0.90624106 0.49077874 -0.6117178 0.890893 0.3674784 1.3205214 1.0937409 0.25589877 0.80445194 -0.21083975 -0.5063622 0.9979336 0.763027 -1.9704174 -0.66416067 1.780667 -0.11484763 -0.8824054 0.95154977 -1.3197345 2.1104887 -4.68924 -0.57912743 -2.8861775 0.33475733 -2.268498 1.6817657 -0.17356159 2.1514988 -2.4474332 -0.94031745 0.5384736 1.3100946 2.3112597 -0.17258188 -0.05663103 -0.6909421 -0.013237178 0.23828326 0.19438154 1.0059807 0.88341826 -1.8284489 -0.42818695 -0.7385559 -1.0581368 0.5025755 2.5421631 0.8244699 -1.0201454 1.5314617 -0.76088864 0.18949579 2.1262805 -3.6301024 0.6944508 0.3610555 0.15728183 -2.2121346 -0.1141502 -0.39995876 2.0942473 -0.07445288 2.9072442 0.5609028 2.0305667 -1.0172182 -1.785906 0.80922174 1.58539 0.8249677 2.56078 0.55037993 -0.5907479 -0.97666436 -0.70359695 -0.62341225 -1.8603246 -1.9408815 0.3438372 -0.28378448 3.0602226 -1.957116 0.7216259 0.70059645 1.3029867 -0.48533624 3.740893 -1.3646792 2.2071445 -1.3403413 -0.5351728 -3.418472 0.5285396 0.54413646 1.1416608 1.8236876	D-2,4-diaminobutyric acid is a 2,4-diaminobutyric acid that has R-configuration. It has a role as a bacterial metabolite. It derives from a butyric acid. It is an enantiomer of a L-2,4-diaminobutyric acid.
5459827	6.923179 5.278768 -2.2639651 -4.2345076 -4.727073 -5.6196 -7.033911 0.5021344 0.31345037 10.880451 7.0432115 -7.7862153 -0.37785828 11.546881 3.9399004 0.76169705 9.376253 -3.3834372 -8.959376 3.9071007 -6.566242 -9.004033 -9.621197 -3.6252625 -10.249706 2.482087 2.508231 18.98869 -1.6153884 -7.380643 1.1429074 2.4678473 -2.3593025 6.3582644 13.099761 0.38833624 -1.8175039 3.9381115 -5.818128 0.43382347 -3.7298813 0.8726065 13.059728 -0.44784856 -3.8434417 -2.9354856 3.521783 -0.83220446 -1.5164689 6.3384385 7.0290947 -5.596524 7.2180634 0.5864692 3.3590205 4.859457 0.8043895 5.859697 -0.766665 -2.9318712 7.4472566 -8.985908 -2.5759125 13.685772 -5.0754633 -2.2381566 2.7072294 2.2506049 3.4663932 -3.6740818 -3.9930348 3.5267153 -8.001886 -0.24370484 3.3163874 -4.698913 -3.4607663 10.827299 4.7325454 1.9318569 -4.5787935 -0.5138911 -0.9632683 8.619049 3.8002036 -7.1800447 4.965246 -6.9667087 13.723012 -4.8216887 3.5510862 -1.7195424 -1.0549601 2.264534 -2.1033728 4.7187853 -0.4210762 1.6946831 -4.153152 -2.8467355 1.2202466 -8.336867 -8.874414 0.5955741 5.497642 5.6717963 -8.716398 -6.66323 -3.58252 8.0038185 -9.09999 3.2879558 1.6673732 -0.6584467 5.197547 -7.1736536 -1.8995942 0.42870593 7.8235226 10.402462 5.4045153 3.7560017 -1.0244162 0.039278902 7.095841 -12.936997 10.738279 5.548514 -6.0919147 7.5987096 5.2047763 1.8072364 -11.183529 2.6969435 8.777188 1.3870584 3.8652 4.154983 10.87162 8.609946 -7.637315 0.9862893 0.7721973 6.252602 1.9774941 -8.968502 -6.3828588 5.507378 -8.010564 0.8510222 -5.2536063 -2.7825403 -9.292521 5.232838 6.7772064 -3.6715636 5.7472754 6.9081826 9.250113 -4.191001 -9.178714 2.12643 -6.0273547 -6.13851 -11.089063 -1.7875261 7.3295836 3.768564 -5.6657295 -2.911995 -0.26484406 6.041344 0.43516415 2.6157758 -3.6491573 -3.7168462 1.223774 10.9768505 -3.532373 0.34889352 -2.9791887 6.1309595 -7.1897373 -0.92928255 6.8591595 0.98208976 -3.0793753 -1.2854366 2.9274886 3.7346385 7.057706 8.647305 5.2548356 -7.543965 2.6483803 3.5218534 7.5532904 0.19745022 3.2834845 5.6961026 4.884695 1.3783036 7.1384726 8.208822 3.892255 4.543612 4.140879 -2.9731688 2.5860572 5.3049374 -0.08002087 -1.3426956 -6.8892055 -7.5313993 2.1135604 3.064178 2.4004302 -3.5910153 -0.2836387 -0.7559432 5.651227 -4.3672676 -4.34766 0.6919342 -0.9260825 -7.1457276 -5.5380063 1.5643992 -0.4692488 7.7836413 -0.4028399 -1.5498159 4.5498085 -1.8808162 4.3770237 3.464407 4.092372 -0.21910055 -0.9976523 -10.473077 -7.1012883 -0.37316945 -2.9672632 1.147228 -5.8640614 1.8684292 -1.5529059 4.5886536 -4.4960027 -3.9699237 3.362299 1.3776677 -1.2047117 2.9313247 0.34258568 7.3135495 5.5450215 -5.526801 0.029230326 1.6789308 -6.7574673 0.33709383 -6.8832545 0.0216077 -5.0835724 -1.5222561 4.036673 -0.49795124 6.77593 -0.15107964 -2.2536879 -3.4938354 -3.8671803 8.415954 7.037789 -0.7683981 -0.8736485 -0.22663334 -0.11323258 -6.913092 -12.111259 0.06602159 -0.3086113 -0.30690742 1.7918569 -8.57287 -11.9966 -1.4425093 11.25399 5.612259 4.948367 0.30966032 13.032995 1.6009111 -4.5307846 -13.601426 1.4582869 -2.1614459 1.7408851 6.035062	5alpha-cholesta-7,24-dien-3beta-ol is a 3beta-sterol. It has a role as a mouse metabolite and a human metabolite. It derives from a hydride of a 5alpha-cholestane.
5956805	-0.09889518 2.0139964 -0.78196764 -5.2740703 -3.6361995 -3.1559637 -2.1197057 2.6765628 -1.4038683 4.8727746 4.4295015 -2.6222987 3.520575 0.29952058 1.6771058 -3.5160663 3.1612077 0.025607914 -7.866356 -2.762566 1.2861588 -4.185556 -1.7712096 -5.942223 -2.1309872 -2.1158118 2.028959 9.334303 -2.6778266 -4.3864 -0.81464833 -1.567407 0.51752514 0.77430856 5.0308766 3.4701927 -0.4766924 4.2414722 1.446493 1.2191582 2.3968148 0.55129325 -0.2303493 -4.8649974 -4.3391433 0.96031284 0.0117034465 1.4697354 -0.5295877 4.4813657 5.5083694 -1.936239 4.0457263 5.5946727 3.9839468 -1.1134763 -1.1383358 -2.151372 -0.8148213 -3.2909474 1.7976509 -3.1278071 0.5769679 6.0319514 -4.3270674 3.224768 2.7599285 -1.9990844 5.0145483 1.1755645 3.5529807 3.1165535 -7.515063 1.7410512 -2.368819 -0.094712526 -6.128354 2.345169 2.5803301 -1.367461 -5.0300694 -0.87932414 -2.614813 2.9184797 3.1197503 -0.8151236 -0.009372652 -0.46726057 4.270553 -1.4252203 -0.9757222 1.5629202 4.763034 3.0661223 -0.5813082 -0.12470724 4.464812 -1.2870831 2.113938 -1.7620723 2.7789562 -1.7959458 -4.259196 -3.107209 -4.289385 1.434866 -1.53199 -2.3556554 2.3118773 3.9049008 -1.7164212 0.28551438 -7.368555 -1.1354728 -0.9828205 -1.8206083 -1.6204724 3.6587253 2.3036427 6.3727064 4.14431 0.35682085 4.994842 0.587491 1.16542 -9.328885 6.4954467 6.131312 -0.37691933 5.5707946 4.2073684 -0.57298464 -6.9963765 5.4686193 5.961531 0.3338983 -1.4452386 3.0570047 12.154991 6.101807 -4.3151903 -0.88243866 -3.0731573 4.410738 5.147597 -14.356812 -1.4372061 2.38886 -6.9811187 1.5513626 -2.672384 -0.055884883 -8.295824 3.5977733 2.611963 -0.43386388 4.6487517 6.8232193 9.853052 -4.3459387 -9.928447 1.9316907 -1.4179159 -6.261531 0.8228094 -1.2700717 3.0880814 6.9061832 -5.7785587 2.3463514 3.181675 7.177401 0.07894988 3.062911 -3.069126 -2.0430193 8.283419 7.1729574 -4.2419653 -4.307002 1.3675213 -0.6142139 -6.3429127 0.2647297 4.102249 1.6960326 -4.4931636 1.3741884 -0.15863644 0.98574245 1.8174216 7.786603 3.7492828 -1.7718534 0.94524163 -0.05261302 5.6789317 1.6210669 1.4186583 2.996633 -2.7793422 -0.3048178 1.846809 4.107281 -1.1180848 -1.5375192 2.4943633 -1.662555 1.1350039 1.6888801 -3.429236 1.0264328 0.9979122 -5.592571 3.160617 0.5081397 0.733181 -1.9890805 5.118498 0.6668271 0.09721268 7.4200315 -5.5723248 3.644735 -7.5876036 4.296319 -2.1786978 3.298575 -1.6345445 1.6050228 1.9428921 2.3459694 -3.551159 -5.0182667 2.031779 1.7096406 2.904662 -3.1725478 -4.8540993 -4.792306 0.421562 3.5788112 0.22011442 -2.411991 -0.88038594 0.83744824 0.42605656 0.7544358 -2.9824262 3.546156 2.5844324 0.47264728 -0.28856018 -0.47175115 0.3788051 -2.3932617 3.1134286 -3.3364992 -0.6121093 -1.8948504 -0.7602007 -7.223996 -1.8431922 -1.5181475 0.058580533 4.093872 1.4019456 2.8321526 2.5454497 -2.0671039 -2.957782 -1.7132603 3.5023203 4.8021665 1.2029247 3.4844854 -2.0231125 -0.023061328 2.4593558 0.38628244 -7.921951 5.565169 -3.3826246 -1.1727765 3.1269152 -0.7029748 1.0968035 -1.3806047 6.133525 3.4107778 6.962454 1.5536828 4.258493 0.69397634 0.14147632 -5.252841 1.5932376 1.262365 2.4082634 2.7475805	Geranyl acetoacetate is a monoterpenoid that is the carboxylic ester obtained by the formal condensation of geraniol with acetoacetic acid. It has a role as a human blood serum metabolite. It is a monoterpenoid and a carboxylic ester. It derives from a geraniol and an acetoacetic acid.
53262699	-5.7749853 2.494813 -3.180252 -1.1885388 -5.733399 -12.767679 -8.9111805 -5.650038 4.029448 3.2631207 13.613985 -10.354126 -0.7907046 20.012829 9.678429 2.5063028 9.253153 -1.6952742 -20.877085 10.979691 0.9364207 -11.13318 -3.0608625 -6.0595975 -7.1768184 -2.906448 -1.6223255 20.067183 0.27049872 -3.7848234 7.024503 -5.68803 3.8189504 9.084655 9.514588 2.7489512 -1.6222792 7.03039 2.497 -6.444074 -0.92999744 10.570664 -2.6491637 -10.716681 6.9529576 -15.495724 6.3723116 -8.685196 6.3525844 10.715833 10.947236 -9.197203 8.886978 5.354834 6.7392287 4.543858 -10.072703 0.46264702 -7.0925555 -4.0802145 -2.6532404 -4.1767974 -7.017111 14.667324 -2.9995813 -3.8221264 6.7960534 2.7885296 5.0730047 3.1939723 1.9408628 1.0288708 -8.085667 2.014898 -1.8158869 -4.4137583 -20.737701 19.477758 10.655241 11.86423 -7.881106 -3.9445884 -0.59740984 4.9164195 4.4008183 -6.2835097 -3.0193057 -10.799878 20.297363 -4.022898 -7.0426626 -1.645263 2.0578032 2.5321958 -1.7007005 2.9261887 7.040893 3.0454993 2.0842566 -5.1135287 7.639031 -15.409957 -12.079962 -5.130517 3.4683602 7.474918 -1.6126245 -14.823232 2.4993396 6.311606 -3.7581086 -1.2200198 -8.593649 -2.693279 11.378746 -6.7261887 -0.3463924 4.008356 7.026557 6.18237 6.1331387 2.2544668 1.4361969 -0.1210868 11.0163145 -19.269463 16.90018 6.7936926 -10.762113 8.22654 3.921659 2.9599535 -17.72177 9.982348 17.835941 8.075404 1.0091528 0.6961675 11.150819 14.755239 -6.391965 -1.8747599 -7.912422 3.9157844 11.519854 -16.090876 -2.9327497 2.6864526 -11.965217 1.3632114 2.341947 -0.11533719 -20.76929 7.474272 0.3712005 3.5227962 10.997759 2.828449 9.364066 -12.092535 -16.576687 3.9937944 -1.2260976 -5.1836367 9.456141 -4.4759345 16.29502 16.054256 -12.459563 -3.5291169 5.931454 11.504252 5.2438087 3.8107343 -2.8894467 -4.2445173 6.830485 12.658082 -4.282648 0.12109868 0.59180474 1.7801638 -12.544466 -6.2424726 3.9748106 -7.0799336 -12.126589 4.928622 3.2019808 3.9888198 3.1380239 1.4377861 4.31271 0.7376373 -0.1711057 -1.8079064 8.651924 -6.2104874 2.6866996 4.0244064 3.6985168 -3.2193155 4.4406333 9.60797 1.2814884 -1.2119521 -0.9805851 -0.06418742 4.971781 5.2051826 -2.3569546 1.2167782 0.0965816 -8.435012 3.393016 6.9039187 1.377414 3.6642942 0.31697384 0.9436563 6.5731764 -6.364543 -7.6542277 2.1798267 -9.016045 -4.4849496 3.8436422 0.14610535 2.9892735 -0.23426378 8.674454 11.767817 2.0259695 -5.798414 0.96989423 4.0540323 -2.3616095 -1.160239 -8.264527 -6.026587 -2.2153428 -3.1008427 -5.260902 -2.330718 1.5264437 -2.5007703 4.835621 -0.11495674 -5.259827 -4.9779267 0.2529913 7.8923965 5.2246966 2.6838007 -2.4795966 0.36734438 1.7180805 -8.96741 1.1562376 -3.1108603 -5.068691 -8.189228 -6.8402033 -0.09169905 -8.699449 2.5383902 -3.6542413 3.2936144 3.3041272 3.992158 1.853028 -10.975245 4.1111283 12.565638 11.061179 -5.2062902 3.7233932 4.8817163 3.4644394 -1.6510502 -21.69761 -3.3147426 -11.776437 12.221785 8.12791 -8.093292 4.5506883 -2.433359 9.432303 1.3995583 4.4090643 -0.04609981 13.885033 -4.7423162 1.680792 -12.125366 -1.9795849 -3.9713728 2.299244 12.153052	Ananolignan L is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a neuroprotective agent and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an enoate ester, an organic heterotetracyclic compound and an oxacycle. It derives from a tiglic acid.
11811850	-0.419751 8.439662 1.3786294 -0.16479422 0.6304238 -14.819789 -1.0005295 3.2698035 11.319704 2.6851683 0.6183806 -6.858677 -5.5446954 12.146687 2.7969828 -1.451298 6.2970295 -3.5907683 -22.827343 10.366442 -5.3620863 -12.4243 -9.736323 -6.2138443 -8.05281 0.31060174 0.76793355 7.8624344 -0.39877304 -6.5077324 1.0550297 -1.2112427 4.717628 7.2472563 14.135265 1.827953 -1.4221205 7.7811203 -1.1253219 -1.4485693 -7.1619515 2.5787408 1.3381052 -0.5133486 -4.3758855 0.05459819 1.0594202 4.8322725 0.6750641 12.343026 6.9957557 -3.8765228 7.2629323 2.2995157 8.674254 -2.2816095 -3.126288 1.7192332 -4.404783 -2.057623 0.7123221 -3.8319573 1.6478732 5.6361904 -4.881473 -0.4681134 1.3270899 5.391206 0.013745487 -5.0106874 1.168719 4.330335 -6.787009 2.9428525 -0.5672538 -4.6129665 -11.713066 11.186091 2.2178323 3.832662 -5.9552984 -8.2358265 0.35126275 3.3617678 0.9830707 -1.6654352 9.528602 3.0189278 8.394537 -6.245484 -1.2997017 -0.24786508 1.1157405 1.6751304 -2.2649302 -2.0724697 5.551195 1.7759035 -1.6091611 -2.7131357 3.8968377 -0.7077853 -13.045821 -1.5760653 9.870467 2.6966274 1.7522125 0.12542802 0.3082658 6.000091 -5.978165 1.5297871 3.0773084 -2.831588 12.530407 -7.7852383 -1.959736 2.2396255 9.090461 7.821151 9.153118 0.9698225 -13.871827 -3.8749933 6.732227 -15.306975 13.703127 6.3264866 -6.486075 8.516216 3.3752968 2.6722095 -12.28334 12.936309 20.240675 4.0188465 7.456342 -0.6737787 12.467542 13.845491 -4.1635003 -0.39132535 3.4264042 4.993109 19.221684 -5.3111258 -6.965532 14.735604 -11.835257 1.8871726 10.004507 2.8524072 -14.1111765 0.91261566 -2.0023482 4.654081 16.251505 8.717644 13.6731615 -5.793514 -13.55247 -0.281406 -12.1726465 -2.8818574 3.9088445 -5.5079594 24.200655 6.421529 -8.216438 -1.4660467 5.2249126 5.67742 8.99083 -4.6713786 -0.6530336 -1.1340955 11.225321 8.604859 -0.051826626 2.8095045 -5.7761006 1.0675049 -6.6377134 -0.36496 4.4475565 -5.248684 1.48362 -4.8656135 1.7696345 -2.4380186 8.457884 4.3288 0.77185374 2.4681008 -2.1216698 7.943132 0.49562263 -0.96298236 -0.2619006 1.8927616 1.0279033 -4.17367 4.9080534 9.827589 5.141568 0.8211825 -0.56647027 -3.7085736 2.0172954 6.6046195 4.3383894 1.2985942 -5.1227055 0.028314114 -2.568789 6.5659933 -0.9522797 2.4689353 1.8378747 -7.0722804 -2.3961172 -6.3331842 -2.9515905 5.8856263 -6.2664065 -8.756815 -6.214731 -1.7127026 3.6473231 -1.6091659 0.8069161 2.8442905 2.607969 2.6601677 -4.5664897 -0.14049149 9.986122 0.800773 -7.567789 -4.1622577 -1.5046667 -6.9338436 -4.876401 -1.1617144 7.1034966 0.83814806 3.217023 -3.9332333 -2.1530738 -0.94072676 5.1252174 4.6555285 -2.9611287 2.9729762 3.700077 6.300564 1.5442475 -14.353312 -5.9483843 0.54167134 -5.6236134 -5.559895 -1.5141381 1.9306597 -1.2235519 -4.5902324 5.010103 2.0000005 4.816447 -0.65555817 2.0292656 2.230431 0.81560284 1.0364203 13.870003 10.356235 1.8811253 -5.7339225 3.2885718 3.00504 -0.6251782 -4.9112782 -1.2428315 0.4783178 7.8425555 -9.059521 -5.2902107 -3.5090618 10.189899 2.8611543 0.9409198 -4.469473 17.567738 -2.4013348 3.027658 -10.827318 -0.83836067 -2.1276002 4.520678 4.7581763	(beta-D-glucopyranosyloxymethyl)deoxyuridine is a pyrimidine 2'-deoxyribonucleoside having beta-D-glucopyranosyloxymethyluracil (base J) as the nucleobase. It has a role as a eukaryotic metabolite. It is a pyrimidine 2'-deoxyribonucleoside and a beta-D-glucoside. It derives from a 5-hydroxymethyluracil.
44189714	9.894169 9.177325 -2.5251353 -2.0271866 -6.838783 -4.5393033 -6.823479 0.42945284 -3.715072 10.716557 7.933359 -7.967514 -0.34066573 14.569584 1.4755971 0.47721452 14.466222 -1.1885929 -9.310764 5.5909243 -9.275633 -5.690735 -6.919042 -6.1128883 -9.993278 0.8211953 2.5409193 18.921 -1.8602996 -3.8409183 1.5990876 1.0552434 -2.3478293 8.17026 14.094353 0.052969694 1.689317 2.0570767 -5.7835646 1.3433446 -5.019222 -1.5950903 11.316075 -1.4383538 -4.833304 -3.1160986 4.5297127 -2.2407174 -2.0192575 4.1391387 7.5792317 -0.95220125 5.0740757 1.1327883 0.9123015 7.810814 1.220514 5.5071545 -0.48147112 -2.6750512 5.3580985 -9.515478 -1.7895718 12.656005 0.115271136 -1.3862865 3.3596191 3.3334558 2.7283406 -5.3477798 -1.1984696 4.9566255 -5.9538646 -1.5159311 4.3916597 -3.9890542 -3.5849557 13.789312 7.4653234 5.135134 -4.03303 -0.30456498 0.17307013 10.63942 3.934835 -6.924799 3.3237836 -4.7520046 17.432585 -7.4172735 3.3656592 -2.810225 -3.0297217 1.7309791 -3.6925848 6.4303675 -2.5240226 2.0579019 -4.353278 1.7108006 3.8257384 -8.025121 -7.910042 0.6456106 5.2159023 4.5303087 -9.172095 -0.006852731 -2.323607 8.916746 -8.316282 0.7634034 -0.8622769 -3.6074157 3.5934937 -5.694874 -4.02622 -0.3912337 7.8440523 10.050449 2.7806778 3.7126548 -2.777915 -1.7985319 5.855023 -11.401109 10.353419 6.648487 -3.5808008 9.274941 6.1527743 -1.870933 -12.721167 2.1178403 9.791375 -0.007909641 4.058132 5.2213078 9.2680235 6.275177 -8.355005 -1.3131359 2.5440211 8.748789 3.9119549 -7.7702475 -7.7247176 8.242973 -6.1980095 -0.06266965 -4.731624 -5.0240264 -10.590012 7.365227 3.972477 -5.2413936 1.5794293 7.0159373 7.9136453 -4.993995 -4.652528 4.4777317 -6.9497795 -6.686711 -9.465315 -0.3625103 9.988142 3.658597 -0.9704923 -2.6247752 -3.535567 7.9929094 0.512961 1.0639079 -2.792562 -3.0428836 0.77015203 8.074055 -3.9903476 2.2597349 1.9475279 3.1892328 -6.6099453 -0.48591137 6.1117067 -1.0197339 -4.090163 0.41557395 2.2491295 4.9010744 8.145999 8.898633 6.138665 -6.636428 2.3348103 5.040833 7.027102 -1.9910234 3.1838458 5.8522906 5.920494 -0.5195892 5.78187 5.883173 3.027027 3.2359793 1.8831469 -5.4217587 3.244427 2.875919 3.684043 -0.17287134 -2.591018 -4.0106134 2.349094 3.0065365 0.9143398 -6.6016364 1.2090671 1.2861186 5.470734 -3.9005113 -2.4630432 0.4879757 -6.2801356 -6.6200004 -4.7980466 -0.18660344 -1.6950186 6.2217937 0.95978624 0.14098975 7.5395203 -1.6938672 3.97971 1.3834386 4.740117 0.19888031 -1.9365362 -10.91393 -6.9466195 -3.916996 -3.319369 -0.8227174 -3.0567253 3.9604254 0.03727936 3.4920957 -3.8191967 -1.8425407 4.6656303 6.5436053 0.4653958 4.44857 -0.60921866 4.502344 7.4578266 -4.7768216 -2.39448 0.24166828 -5.2279453 2.3648663 -6.2559357 -2.3749394 -8.030819 -2.4921322 4.4157896 -2.6075418 7.27158 1.8941872 -2.2816303 -3.5926008 -4.992217 8.327518 5.484799 -0.8093883 -2.8011885 1.430139 -2.3075154 -8.779236 -15.37849 -1.3047734 -4.76388 0.9758332 2.4324336 -6.320994 -11.372572 -3.274595 10.880479 6.6671414 2.9680111 0.31314647 12.884859 -0.45825374 -2.7334707 -12.8239565 2.191741 -0.26069874 0.0038935319 6.015428	(20S,23)-dihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 23. It has a role as a rat metabolite and a human metabolite. It is a hydroxycalciol, a member of D3 vitamins and a triol.
91858855	-3.3782043 9.003948 5.365927 -0.33170962 1.1108851 -25.426239 2.8154414 -0.84819645 15.45432 5.366735 -0.9987725 -6.769689 -11.627401 8.014476 6.046391 -2.9716837 6.519952 -10.879989 -29.993946 13.9002495 -6.893422 -19.416313 -13.9715 -6.664462 -11.474095 3.1879423 3.4263465 7.2272925 2.1638873 -7.9391375 2.6807628 -2.0154104 4.4088764 11.198294 21.130718 0.65026724 -6.1973653 12.446879 3.53959 0.4179417 -14.198508 5.0080023 -2.0797164 1.8272612 -4.177796 0.48275688 -0.7798535 8.5398855 -1.5238715 26.271612 9.003042 -3.582232 12.423176 1.5314544 19.237253 0.38725948 -4.7269244 12.057488 -4.1310983 -2.7228749 5.8404665 -9.368538 1.5947089 6.708422 -7.7930436 -0.015222073 5.4379506 5.2346077 -1.6461512 -9.944103 1.6426109 6.0703273 -12.345161 5.5136185 0.5797429 -7.847579 -20.646639 14.047772 -1.6183975 2.608871 -11.281609 -9.709088 -6.7601194 3.4897342 6.4829226 -2.6379192 11.864305 3.390593 9.778668 -4.4399633 -1.5154767 -0.74163103 -0.14332536 4.555501 -1.8274854 -5.7626967 11.5161085 3.9037218 -0.24630652 -4.5976844 11.663539 -0.6802811 -17.413656 -0.7694575 11.684587 4.974271 -1.1210829 2.6074615 2.6469784 5.851186 -9.244238 7.4226685 5.10943 -2.975022 18.194342 -12.13079 -5.404693 6.521183 13.030293 9.94379 11.788286 3.6337833 -14.743358 -4.945794 7.6500726 -24.009035 19.745205 10.325375 -15.596883 10.634182 -0.1391396 6.0221257 -15.0780115 19.750042 26.946947 5.446705 6.905393 -4.0075974 19.731466 16.955717 -9.737084 0.2515691 4.9870863 5.374307 27.888094 -9.403197 -10.181239 20.068684 -15.832391 2.7659144 11.69046 4.7853355 -12.474125 5.0855894 -0.02938144 7.5545497 22.838284 12.224643 24.607899 -5.8406243 -22.872034 1.501156 -10.823302 -1.3619895 7.4627156 -3.439642 35.13739 9.552129 -13.00611 0.07958076 10.114423 13.960609 10.627422 -3.137255 -3.694422 1.337164 16.745968 15.7678795 -3.860646 -1.6728168 -13.267673 2.6065028 -12.812603 0.25469354 1.8054115 -4.5890107 4.2632256 -10.624171 3.6955712 -1.6607089 9.065587 6.681091 3.1857839 8.01862 1.1015054 9.811494 2.2003353 1.8127184 2.684463 2.523518 0.64373857 -2.077076 6.7381644 16.179682 6.3759327 -1.4854947 -2.8390384 0.4526981 -0.38497072 9.937105 3.132254 -2.8122113 -9.588507 -4.571886 -6.5741625 10.725505 -3.2950535 0.4638812 6.6835485 -8.169266 -2.6617262 -1.2771401 -1.2457339 12.158389 -4.942345 -12.155211 -12.187092 3.441174 5.7171974 5.412005 0.48984557 2.8246903 3.2684896 2.4516623 -3.3768036 1.5500904 13.874314 -0.7299575 -16.94214 -7.776946 -4.601937 -2.4676201 -1.4848163 -2.5791008 10.932325 3.0399103 1.7972952 -9.004242 -3.2135127 -2.4950337 4.314994 4.5241456 -7.9857345 7.3830314 8.565901 11.090893 0.09942217 -18.462202 -8.657503 4.5258384 -9.023318 -7.8240213 3.2131672 -1.0046693 2.3559644 -5.1434875 9.414593 6.3586454 11.924393 -2.280637 0.96544415 1.3836344 1.5661479 1.1663307 18.879856 18.494148 -1.6546211 -8.551451 9.303061 8.265414 0.8641905 -3.8250422 2.7315693 -0.18639527 12.355227 -11.248756 -7.202732 -5.3270526 15.041203 4.737292 6.119922 -7.7113976 22.25008 -1.7690585 5.572569 -18.60182 -2.865808 -4.610438 10.4208355 5.347424	Beta-D-Galp-(1->3)-[beta-D-Galp-(1->6)]-alpha-D-GalpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding beta-D-galactopyranosyl derivatives. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Gal-(1->3)-alpha-D-GalNAc.
96338	1.004601 3.2643476 -0.46880722 -4.1901717 1.4862956 -0.58107066 -4.3884754 2.2814915 -4.433588 1.0759379 3.8399384 -2.8733568 2.4238353 1.7669101 1.0305398 -2.926681 2.3589458 0.9876194 -6.1151743 2.6016715 -3.2303708 -4.0650697 -0.5521973 -4.6083403 0.46744817 0.98383284 0.5537603 3.9443235 -2.0704832 -4.2598042 -0.34494486 -2.713387 1.0601264 3.3887389 0.61006594 3.744276 1.3243811 4.095933 0.11031202 1.7732729 -2.6294978 -1.4096447 1.895615 -3.8721516 -2.3822045 -0.6876408 3.0567122 -2.2118149 -0.9451141 3.2144558 3.766133 0.57631236 3.5819182 3.4408617 0.62750965 -0.28353626 -0.25015128 -2.7388325 -3.6205654 -1.2483749 -0.22697301 -1.017575 1.8281659 3.4260433 0.7293366 2.3213925 -0.13935915 -0.3981904 -0.6837029 2.694189 -0.0783371 1.263135 -2.906692 -0.54355234 -1.3447217 0.3081327 -0.71885383 2.3161237 4.3308434 4.3490357 -0.39497155 -1.290173 0.020053111 1.4152781 0.034404375 -0.48838687 1.4835931 0.07256524 6.257453 -0.6721401 -0.30769086 0.75334036 -0.20631136 1.5246438 0.57172626 2.9248564 0.46541023 1.4923301 -2.3366084 0.58860946 0.23670733 -1.9853643 -4.600344 -1.4876577 -0.029351875 0.47516233 1.1994945 -3.3388896 -0.12658492 3.2128627 -2.4441006 -3.0953918 -3.8401148 -1.2006176 1.1074295 -1.1893839 3.2167115 2.4317698 -0.8637862 4.141083 2.318593 -2.3499057 -2.3525467 -0.15490808 4.8276086 -4.9029155 4.1766834 2.839082 2.0158064 3.702501 7.1005125 -0.9789011 -6.1134567 5.280732 4.7968283 2.0249515 -0.63393265 -1.236341 4.785506 3.6272414 -1.3894095 0.041526582 -1.5564716 1.0407345 3.948913 -7.0414963 -1.4672135 2.1802278 -5.1493764 1.4991847 3.1864252 -1.765258 -6.2482777 0.6433574 -1.6389126 -1.4823942 3.9501722 1.3669684 2.1266637 -3.9110577 -3.6851306 -0.495684 -4.682979 -3.9374263 3.3639345 -2.4167542 5.501232 3.9946444 -4.100742 -0.12549418 0.039075434 1.942121 3.2787104 0.12991674 1.1577069 -2.745714 4.022069 1.92027 -4.3256145 -2.7288954 5.454424 1.0558493 -2.3846517 0.6854156 3.6245115 0.46075386 -4.858511 3.5360842 -1.5669451 1.5751777 3.7010293 1.6500125 -1.3315672 -0.96657914 -1.9879243 -2.3217354 0.89290017 0.54425037 -0.39631563 -0.7266105 -0.08712312 -6.6962156 1.276775 1.6852024 -1.7005551 -0.13468629 0.8981054 0.5301314 2.6042264 2.7965274 -2.0682237 4.673133 3.12787 -0.61014974 3.2992673 0.6791145 -4.6798925 -0.047040194 0.025737017 -0.6915228 1.0926245 -1.1591492 -4.7299356 0.97164 -5.559486 1.0024786 3.272836 -2.4704692 0.72862166 -2.2745566 1.4056273 2.8752604 -0.31174573 -3.570837 0.21858078 2.268544 1.6298021 -0.25055754 0.4045671 1.2473396 1.4174659 -1.321707 -0.792554 0.3646418 -0.096496604 -2.1334314 3.768808 0.23957217 -2.6049933 2.220537 1.8201584 2.764047 1.9320005 -2.0021834 -2.5897133 -2.5771601 3.927854 -1.008149 0.7154663 -5.5431623 0.83911335 -1.9210896 -3.3415978 1.478781 -1.2381756 -0.27487838 -0.21528839 0.6182653 2.3968894 0.94478637 1.2959869 -1.3549287 2.3173788 4.3814883 5.102175 -3.7169023 0.20308402 2.7526176 0.9769422 -0.39568684 -4.5679812 -3.5405054 -2.2518554 3.6348593 3.1256154 -0.39994746 3.6126106 -0.85183686 2.6598992 -1.1623119 3.5567465 1.2539653 4.239801 -2.1746774 1.4226682 -3.1678925 2.149209 2.5094566 0.49989417 3.2687063	N-(2,6-diethylphenyl)-2-chloroacetamide is an aromatic amide obtained by formal condensation of the carboxy group of chloroacetic acid with the amnio group of 2,6-diethylaniline. It has a role as a bacterial xenobiotic metabolite, a human xenobiotic metabolite, a rat metabolite, a fungal xenobiotic metabolite, a genotoxin and a carcinogenic agent. It is an organochlorine compound and an aromatic amide. It derives from a chloroacetic acid.
9543520	4.8922524 18.945312 3.2390666 -4.9918056 2.69283 -21.911093 0.2744949 9.2591505 4.0642595 6.697436 9.838999 -10.641599 -3.5331206 5.042794 0.28122067 -3.8858914 5.6245933 2.1402354 -26.739374 11.68807 -12.914354 -13.63396 -8.824937 -12.157258 -12.274586 5.837743 0.98834926 13.256828 -5.91183 -8.980838 0.2940145 -2.9406323 -0.026187807 11.643141 19.419464 5.299246 -2.2882497 18.453161 -1.050034 3.736344 -11.63174 -1.4674002 -5.9547963 -8.95042 -17.041235 0.763065 0.6095549 5.066159 -2.2260635 13.903444 16.938158 1.4640133 11.26202 7.3872766 17.17376 -7.061353 -0.4361935 1.8210194 -8.978483 -8.113697 2.7899063 -15.844787 7.036979 21.474337 -0.45212752 3.3233647 2.4970055 0.13838357 8.352997 -2.0328205 0.15670818 5.285381 -17.489544 10.536238 -0.6359831 -0.18524449 -15.910329 13.6621275 1.9720992 5.507438 -8.79496 -7.820939 -3.1638782 6.2167215 1.2486289 -1.0456073 13.308773 7.0800734 18.510992 -9.21205 0.5356829 2.5734818 6.201416 0.4805481 -3.5196211 -1.0263535 15.508118 -3.0833752 10.507397 2.6088526 14.229265 7.1687956 -14.87442 -3.8257933 -5.798514 1.4832779 2.6591737 -0.5044637 5.3695364 14.62864 -11.834445 2.22674 -7.4800167 -0.254751 10.039353 -2.9138212 -4.6996083 4.247303 12.568181 10.197919 16.978619 3.9670336 -21.177052 -1.7357359 7.395217 -23.263447 20.299572 17.93739 -4.443655 15.400536 12.606399 -0.020846222 -13.941004 16.136845 24.858248 0.30119973 11.975388 1.0870672 24.025982 11.593528 -7.41299 0.38802096 -1.32175 7.3739386 26.002512 -20.87517 -7.345852 23.093685 -17.398594 5.425489 13.754932 4.0048795 -18.905802 1.8731575 -5.4453115 9.1288595 21.741524 19.986095 27.651014 -7.3867936 -20.350807 3.7787387 -17.378439 -6.132975 9.165883 -5.4612494 27.848412 10.82398 -16.09343 4.6510897 13.733894 18.76 5.790858 -0.5219932 -4.2013555 -1.8269312 24.296757 11.565847 -7.0373783 -9.010006 -4.398995 1.4839305 -11.045442 1.4216838 10.715025 2.3796828 3.289521 -3.4755607 5.22121 3.6602542 7.2941604 19.217554 4.899275 -1.0987463 -1.0444086 5.6321864 6.655233 5.9259753 -2.2332323 0.9528327 -10.802354 -4.4385786 11.212387 12.922818 8.001268 -0.29933643 0.23560035 3.0220158 4.76152 13.6301365 -1.298953 -1.757035 -0.9085746 -6.939999 -2.7708359 4.612855 -8.196887 1.7570207 17.989496 -4.6922865 -9.042512 0.7172353 -6.099901 12.469764 -18.089046 -7.0988393 -10.32931 3.861354 -3.7821348 4.2046757 3.6802022 7.6448727 -6.3942366 -3.9710085 -1.4948788 0.8877542 20.88368 -3.641711 -11.557691 -3.6370044 -1.1497562 0.25828862 2.7731516 -3.9904366 11.985776 -0.3533385 -1.5040185 -6.319729 -1.1789838 2.7605662 7.918961 0.28019693 -3.7182634 2.836078 5.545914 4.3902817 3.3707137 -18.236742 -7.7049294 1.7571812 -2.1453226 -8.257906 1.1301507 -5.3396273 11.300114 -3.33376 4.840203 -4.6829147 9.47565 -7.201362 -3.4838 1.4720968 6.4448624 -5.62575 14.457572 20.117348 -7.079274 -16.772652 8.576669 1.3253262 2.4867148 -6.723158 -7.0302615 -1.8836356 12.924697 -5.1232815 3.0179937 -9.143834 8.944427 1.5775907 9.992584 -5.86294 16.150448 -4.484912 5.2647657 -15.471325 -1.9654583 0.480942 10.09759 9.3017235	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate) is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-).
10130020	0.9781573 3.1219196 -0.3287762 -1.0448298 -1.5422552 -3.178889 -3.3920467 0.16219974 1.3953121 3.3180869 2.086771 -1.8271202 -0.90966487 3.5593848 1.2976072 -0.6576174 3.0979214 0.25326112 -4.6118746 1.6656284 -0.99460584 -4.9677544 -3.7639494 -0.43181264 -1.3846655 0.1730085 -0.36752945 3.2264097 -0.26927963 -2.5008655 0.48549742 -1.8826468 0.7912124 2.2042272 2.8941884 0.16619849 -0.70755166 3.0040028 -1.208355 -1.3007127 -1.2813143 1.2060282 3.9328525 -2.0683792 -0.41616604 -0.9913735 0.087720975 0.18542519 -1.501564 1.3525696 2.737079 -1.8954834 2.2993875 0.29117382 -0.53002864 2.5626566 -1.5464005 1.1874872 -0.7978155 -1.0175344 3.124388 -1.9004314 -1.383569 3.6095922 -0.6085437 -1.023092 1.049828 2.2830486 -0.6256901 -0.47980967 -1.5757551 0.59147274 -1.7618573 0.050791368 1.6205523 -0.86547023 -0.16673715 4.0177045 1.31638 1.8431826 -0.176481 -1.548709 0.8499577 2.3141136 0.36470443 -2.3891144 1.6423402 -1.0125206 4.4819303 -2.3339062 1.3451694 -0.23681383 -0.61341 -0.5917591 -1.4285619 1.3804971 -0.18014841 1.1821202 -2.9149477 -0.33125 -0.34587538 -1.7644787 -3.2175832 -0.26716402 3.8642347 1.0637 0.35787016 -2.07121 -0.7769885 2.3171442 -2.0091085 0.16098715 0.43800336 -0.68519545 4.959815 -0.7790197 -0.33517268 -0.5965027 1.7874268 2.449511 1.0919354 0.073336616 -3.506405 -0.035278074 2.7053063 -4.0497727 2.6717772 1.80057 -0.8501179 2.8071632 0.51398367 1.066382 -3.035871 0.83393776 5.4540653 2.2479475 2.0035098 0.914009 2.938584 3.1225173 -0.023849487 0.15534236 0.43826032 1.1863856 2.0527198 -2.3151684 -2.8202302 1.6227939 -1.7361289 -0.6839751 0.9780965 -1.0214432 -3.6224349 0.7964922 -0.88049805 0.94247806 2.6584501 1.6401114 2.0420218 -1.5116527 -1.0270988 0.0132260695 -2.2061121 -1.7017622 0.74366677 -0.79236645 5.6191187 0.9791419 -4.0520163 -1.1601492 0.70435715 2.5245519 2.0645416 -1.499812 -0.3552369 -0.86274755 1.3895502 1.0440989 -1.3431203 1.3502005 -1.7110046 0.7088639 -4.4874244 -1.1654274 2.0138578 -0.16448346 -2.591586 1.9639767 0.079063535 -0.068932265 3.091003 1.0385485 -0.13929616 -0.1715003 0.03805819 0.58501244 3.7514083 0.33037257 0.63939524 1.0774276 0.14219311 -1.9807599 0.45311046 3.2797492 1.3876203 0.6438298 1.8685458 -1.3080627 1.8656417 2.0896714 0.41688758 1.0963106 -0.27254617 -2.6708276 0.9672632 -0.29191053 -0.84840643 0.32270354 0.36569536 -0.9107263 1.4107426 -3.0613205 -0.8998815 0.19969371 -1.2618507 -2.4215648 -0.3603234 0.20435455 1.295442 -0.14853676 0.54616535 1.5176696 1.7896048 -0.5957851 -0.64534336 0.044386677 0.5424523 0.26170796 -2.2211566 -3.4150424 -0.8218661 -1.7630348 -3.2904723 0.8037334 -0.81288695 -1.6926366 -0.446777 0.23587593 -2.1744597 -1.9457885 2.1143234 0.9657046 -0.27381897 1.4814321 0.5220666 0.8157301 1.4797984 -1.5394746 0.05423127 -0.5681131 -3.1499984 -1.4192321 -2.0960832 1.4050089 -1.2358215 -2.2520385 0.8757835 -0.9403342 0.5239273 -0.6419474 1.6854699 -0.34860104 -1.9217836 2.5086763 3.2176054 0.5462274 0.74692583 2.0971181 -0.7874262 -0.47600043 -3.0446746 -1.6466662 -1.124141 2.0904984 1.8639467 -2.2625093 -2.8001308 0.67463374 2.527114 2.1230268 0.3966604 -0.737308 5.8107023 0.54568934 -0.567026 -4.0946364 2.3034449 -1.5334408 0.98722064 3.2110367	Microthecin is a metabolite isolated from morels (e.g. Morchella costata) and red algae (e.g. Gracilariopsis lemaneiformis). It has a role as an algal metabolite.
86289546	-3.9446135 6.2494173 -7.251737 1.0441289 -4.666205 -11.491334 -3.8107328 -0.21804222 4.747767 8.545318 1.5866572 -3.8429973 -6.928116 16.212242 6.1121874 0.15672976 8.611058 -4.0951753 -25.441774 9.332975 -9.192713 -18.656847 -9.446663 -0.53893965 -7.6515336 3.0280929 -1.9561611 11.488872 2.9296238 -12.214678 5.2252774 -3.4648802 -2.650445 11.630242 19.981703 0.09149973 -5.633545 9.726052 -6.7369967 -3.2288957 -7.7061644 7.210979 4.1352124 -6.476171 -2.540181 -8.314255 0.94788396 1.2159536 2.8390203 16.065096 10.056832 -7.4727974 13.204049 -0.93989295 9.320788 4.015937 -3.9529364 4.904403 -5.891211 -0.26486602 2.7818258 -3.1517453 -0.16409451 14.570706 -7.1274767 -0.92520565 7.3435845 9.40117 2.0458455 -6.7173777 -4.6329956 4.7756977 -14.812031 1.701628 1.8920366 -6.9887795 -11.606738 12.323872 4.5849805 9.0407505 -10.102682 -1.2892916 3.27606 7.621066 6.413443 -6.6932554 9.561237 -5.504566 13.163445 -7.6335773 -3.1209536 2.4828784 -1.5565027 0.81270224 -6.3735514 3.696148 1.4002203 4.6931286 4.799377 -6.8377376 5.524143 -10.398528 -10.079961 0.34639898 12.220646 5.4312525 -2.6570585 -6.6581607 -6.144046 5.7007403 -10.800494 -1.0755658 -2.6748433 -5.4492846 12.240057 -7.899142 1.2175311 5.589474 8.583985 5.43317 5.202477 3.2456458 -8.414932 -1.418473 10.698432 -20.72343 20.565788 5.4109454 -9.926454 9.815254 8.782717 3.0285878 -17.069489 13.541308 19.788218 3.7845623 6.9523554 1.5801334 9.587166 14.149941 -4.9196625 -2.8887887 -4.648225 3.4417617 10.758788 -1.4165105 -4.492322 11.463202 -13.837553 -1.8255908 3.776722 -0.8661529 -17.773804 5.930869 -1.6865011 -6.4109383 15.971418 4.0037165 10.994002 -10.529791 -12.413766 3.3342721 -10.361681 -0.7050447 2.8838851 -2.3624773 20.66881 12.055025 -12.895437 -3.0219002 6.431547 13.277965 4.166499 3.7848222 -4.679201 -6.3570666 5.484495 11.316614 -2.8049781 2.6344013 -6.7182918 2.8116562 -9.727114 -0.8422745 1.9954976 -9.292462 -5.0145335 3.410978 3.4674544 0.18567863 5.9423523 5.74699 3.4563105 3.8287842 5.3911467 -0.13656867 5.214263 0.46165136 1.2947124 7.856884 3.644557 -4.5945706 4.584605 12.686178 4.0973167 2.9354799 0.50043714 -3.0714018 -0.20126887 3.562223 5.2650285 0.12442073 0.8254478 -4.6304135 -0.43222964 7.5660133 2.799308 2.818249 -3.7586148 -5.469275 -1.3414472 -9.282407 -1.2816147 4.7467484 -6.1010094 -9.833971 -7.236113 0.080282554 0.3631606 0.70590377 3.4147995 2.6145246 5.3888693 -1.5243347 -1.4500132 0.7795471 6.288227 -2.5685816 -7.9562674 -9.610549 -6.905371 -2.1602228 -3.9101396 0.4266691 1.8068727 -0.9659827 2.6424363 -1.6887994 -3.5345445 -10.927292 9.404878 2.3181415 -5.059659 10.900865 4.589079 6.345282 7.4533105 -10.293982 -2.7730312 3.2920837 -8.581167 -0.07751095 -8.175393 -2.6966476 -5.9168453 -0.20147003 4.719079 -1.8511258 8.61571 4.170378 0.8480799 -6.6405587 -1.4177338 -0.59929574 9.939238 -0.06306522 -0.524864 -1.3375087 3.0935297 -1.5905863 -11.229393 -4.0937986 1.9683481 10.703016 4.605114 -9.197731 -8.808175 -2.184224 11.957323 5.154545 -3.1009955 -8.337661 17.703236 -3.2098384 -3.3479316 -16.835546 2.5146644 -4.4588294 -0.6859647 6.9910736	Neopikromycin is a macrolide antibiotic that is an intermediate in the biosynthesis of pikromycin by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, an enone, a monosaccharide derivative and a polyketide. It derives from a narbonolide. It is a conjugate base of a neopikromycin(1+).
21635001	6.3941493 6.232251 -3.1597905 -4.670569 -5.336405 -1.6486603 -5.700054 1.9527667 1.2856876 11.585395 7.2202244 -9.981423 -1.5001867 14.305257 2.9692667 -1.6407447 17.389654 -4.0051 -10.695928 3.7434824 -3.5840573 -13.597248 -9.446285 -2.8923087 -9.735039 4.5488486 1.1117864 19.696228 -0.5762184 -7.833761 0.9062327 0.91537714 -2.8461952 7.7703657 12.054006 -1.0123992 -3.9719589 7.715665 -4.934194 0.23678795 -5.0288405 2.7366996 14.592417 -5.6192307 -4.6965046 -4.8947296 0.46163878 -1.5275608 -0.4703182 7.51175 7.1793494 -6.9553676 7.5807195 2.5157037 5.5385494 9.822181 0.24866442 6.711523 -1.1270325 -0.8256502 8.382052 -8.158597 -4.199909 14.862373 -3.2543507 -3.6050954 3.385916 5.832432 5.3762164 -4.2048707 -3.5841355 4.242283 -10.89858 -1.5313088 4.530554 -5.8272924 -4.420507 10.51504 5.971353 6.086215 -6.0325756 -2.6727726 -1.3139098 9.994037 4.2756834 -4.198265 5.0872846 -5.1937046 14.065679 -6.0975757 1.9068023 3.1121364 -0.1266871 3.4857457 -1.8644482 3.8584158 2.9745564 2.6644044 -3.9310117 -2.59772 4.7128177 -13.198287 -10.509835 0.12647158 3.6118016 6.569096 -6.8742857 -11.408854 -1.2061148 12.595508 -8.6122 4.893881 -1.408597 -0.34168017 5.301825 -6.464263 1.3596499 -3.954966 7.195939 10.968717 5.244271 3.3976758 -2.3759263 -2.970866 7.79319 -16.15523 10.834289 1.7763273 -4.012806 11.767994 4.927852 -1.5043042 -12.757293 4.5319405 12.315196 4.8360314 4.00378 7.213739 15.735282 10.850445 -9.697553 -1.8807158 -1.7978802 6.8819585 4.4037027 -13.29549 -6.698181 6.819077 -11.23786 1.8909256 -6.3509 -1.7705915 -12.264439 4.5547576 5.7905216 -1.6298054 7.241636 11.119899 12.0263605 -8.036415 -9.309247 4.2241936 -5.730954 -8.840886 -10.539763 0.36012006 9.406729 5.690028 -8.170464 -1.5212357 0.5528189 7.311895 -0.026881292 2.9855323 -3.4062576 -6.496154 1.0228376 10.499066 -1.9646547 0.09982969 0.011127079 6.021397 -6.255661 -2.0304577 8.9848 -1.3873488 -11.520146 2.9556153 5.268291 4.9154577 9.968627 9.208554 3.6651661 -6.1607924 2.1683204 0.15960926 8.552651 0.030193776 4.026133 4.8278027 -0.040653072 -1.3483529 7.778947 11.275175 -0.8197086 -0.54040104 5.4178476 -0.049264252 4.2104077 7.907514 -0.63577026 3.1923788 -5.2219677 -11.705183 3.283194 1.1662546 -2.1462214 -4.025649 4.645737 1.2974473 6.6928706 -1.1955018 -7.0167446 3.8918514 -6.855673 -6.428393 -3.6139343 2.9475813 -1.0898932 6.1422434 0.37355554 1.6673841 3.1276815 -10.443334 2.9916341 5.5847387 9.311198 -2.5461612 -2.230253 -11.97461 -3.3086 2.7948887 -4.8738284 0.50236654 -7.3996797 -2.8454194 0.047225274 5.2312264 -2.8895912 -4.2518816 2.8051684 4.104091 -5.4631577 1.9989742 2.5820365 10.60783 9.600348 -7.141044 0.8477842 -2.2389092 -8.522434 -2.0773358 -6.86767 -2.4082258 -5.5333176 -1.8412397 2.8562634 -1.5945019 4.7791495 -5.015914 -5.078124 -0.4848975 -0.9355791 9.897746 5.4584327 -3.3357368 -2.288668 2.4280868 -0.41577506 -7.2332144 -15.473897 -2.7985718 -3.0467682 -0.6892383 0.65663314 -7.8488665 -11.404327 -2.3480847 12.19562 3.7107615 6.085062 -1.2374417 16.807741 5.6342764 -4.892309 -16.550343 5.5049877 -1.9711311 1.8867868 10.746733	Methyl lansiolate is a triterpenoid that is the methyl ester of lansiolic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a secondary alcohol, a triterpenoid and a methyl ester. It derives from a lansiolic acid.
16069590	0.802093 2.7432518 -2.1368017 -0.23433562 -5.9674206 0.15345705 -5.181132 1.7561034 -1.0078362 8.205481 6.5543814 -3.8268425 3.3757925 13.326041 4.2195263 -1.7115585 15.547477 -1.2903284 -11.966742 3.5473495 -3.8368702 -3.992306 -2.6508527 -4.7697077 -6.734708 -3.0821187 0.31210387 13.171807 -3.9286466 -4.212639 -1.288651 0.5596454 1.4795442 7.187019 8.319177 1.0939823 2.047502 6.031546 -3.0017507 -1.1160866 -0.83374846 0.0371055 5.560218 -5.845548 -0.8542402 -4.2928433 4.656124 -3.6551392 -0.19901761 3.1242423 6.950868 -5.240186 7.131674 2.8706987 0.7482737 7.38996 -4.213233 1.4131337 -3.6521816 -1.325587 3.8285 -1.5685376 -3.605398 11.700191 -0.9417091 -1.4923353 0.80533636 3.4164538 3.1346211 -2.1555789 -2.1118813 4.2848053 -7.6417665 0.48303795 2.2945597 -1.8666055 -5.7584834 7.9315643 8.986433 8.086872 -0.22719422 0.353111 1.1171238 7.5571404 -0.7966155 -4.184816 1.8081713 -4.306515 7.4607377 -3.1508703 -0.36202493 -0.44445145 -0.054977737 2.3717074 -0.53395134 3.352043 0.16671464 1.9974397 -4.134324 -0.5498359 2.9458246 -7.4770584 -5.848951 1.0797988 3.8381093 4.8722324 -1.3254137 -5.7498436 0.1656293 6.1787305 -5.126947 -0.5227063 -2.6789594 -5.0740037 3.5896554 -4.853117 -0.04691708 -3.6582732 4.6770387 8.285439 2.132201 0.7761472 -2.516672 -2.8283381 7.330557 -10.663895 6.650632 0.36775333 -1.8028668 7.4348345 2.5658376 -5.8404474 -10.3086 0.48157087 7.8345823 2.467476 0.19942972 0.0038147457 6.4674654 8.558683 -8.268666 -2.7181063 2.7650075 6.007305 7.434203 -6.813719 -5.1255355 4.289634 -10.378546 2.4007533 -1.4353237 -3.9426358 -16.028156 5.582472 3.2487833 -2.4209354 0.4937103 5.60104 5.1367826 -6.5766916 -0.9728127 5.464619 -2.9956408 -4.4793663 -4.1843166 0.8517454 8.262252 6.4784274 -3.398291 -4.4088902 -2.8178306 4.8580046 0.93044734 -3.608376 1.7496693 -4.880971 3.2482898 2.8343139 -0.4304808 3.8211555 3.8236175 0.25091687 -3.902093 -3.249028 8.070436 -5.142469 -13.838296 2.0545201 3.4686892 0.83744454 10.864653 4.3145895 -0.3843755 -4.769305 1.0147179 3.2614443 7.8144355 -4.8998075 3.5869389 3.2144902 3.5726902 -5.0051517 6.058888 4.100698 -1.3155079 1.2602496 1.5670524 -4.922175 6.299538 3.077791 -1.0191433 9.319815 -1.521527 -5.2022576 6.7707424 1.5344445 1.345063 0.9268111 1.7414874 1.395853 4.657364 -6.9617734 -3.207825 -1.0537442 -9.123045 -3.6533308 0.4804208 -4.0386357 3.7609158 2.0088294 1.2817883 5.8433714 6.7806854 -4.6209655 0.5349254 0.9456508 2.5149984 -0.95757854 -1.4491957 -7.7384005 1.4867185 -3.4028432 -1.2814953 -2.8811436 -4.86419 -0.5248671 1.2667265 2.9205062 -3.865011 0.83796275 2.1156218 7.4121437 2.1142204 2.5117888 -0.9465153 3.701297 6.82431 -8.880223 1.72115 -2.6637769 -3.9094775 1.2008343 -9.562102 -4.948232 -11.146582 -1.4100555 3.3176806 0.24762744 5.301211 1.3470881 0.1986387 -4.452719 -1.2864957 12.297454 6.6718183 -6.698666 2.148044 11.065436 -0.3007818 -7.9255958 -16.900389 -6.894237 -10.514826 4.5745053 1.1980922 -6.0519886 -7.748387 -1.2385616 10.941312 4.1842213 4.3050227 1.0218025 14.498533 0.84281087 -1.1327846 -5.7547584 2.4834344 2.9137735 2.788682 4.7045693	Ambiguine H is an ambiguine which is a (6aS,9R,10R,10aS)-9-ethenyl-10-isocyano-6,6,9-trimethyl-1-(2-methylbut-3-en-2-yl) substituted derivative of 2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole. An antimicrobial agent isolated from the cyanobacterium strain, Fischerella. It has a role as an antibacterial agent, an antifungal agent and a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and an ambiguine.
53356690	3.8370628 11.133615 -9.223529 -9.57521 -5.5005426 -1.9314795 -11.894851 5.5362673 -1.6132329 5.473588 9.630242 -18.568798 2.669192 29.378317 7.5093937 -10.934649 14.7092285 -0.59795856 -18.088823 4.696748 -4.2480726 -9.438867 0.54398566 -12.176555 -6.9136543 5.9544 -2.390699 15.485632 -7.034758 -7.7860556 -3.7569194 5.022935 5.9067416 13.893817 4.2823906 7.9440794 0.07143113 10.25794 0.40786713 -0.64727426 -0.24493307 -0.8053118 -0.42139482 -16.873978 -5.3480306 -4.277288 8.575628 -8.5105505 2.6124246 8.721241 7.479453 -3.2642422 7.8680816 14.203432 5.5660353 8.855762 -1.0843737 -6.241233 -4.243036 0.4135915 5.388707 -8.749271 -6.1714244 9.881342 -5.3757544 -4.9221845 1.0653219 11.82109 -0.9594582 0.6944094 5.9771423 2.4144654 -15.884178 -5.089019 -3.3624802 -3.3530746 -6.267074 11.445294 16.364565 11.762346 2.7964892 -7.9705567 2.7592757 5.9410863 2.0447276 0.3887385 -1.9740467 0.77514946 8.752091 -10.286255 -11.196343 -3.1907926 4.913699 -4.3382 -0.089747384 6.324097 4.272498 4.7283754 -4.8479347 4.283685 2.505802 -22.54064 -12.425455 -5.8966575 -0.13451502 4.4851956 4.1726503 -6.723815 3.5867145 3.1345015 -6.2877703 4.7170696 -13.003581 -9.297423 5.200831 -7.641447 5.3781214 -3.0542033 4.0118785 15.369123 12.981847 -3.9070816 -7.196752 -5.17955 9.527579 -14.295573 16.709808 1.8199137 -6.504112 8.68291 8.659028 -7.586354 -12.900958 -4.585102 20.223017 8.318789 0.6196391 2.269809 17.455673 13.483371 -13.049929 -3.85736 -8.054146 8.741832 8.749401 -16.199936 -7.5806136 3.5267975 -15.901192 5.319207 5.024512 -7.152563 -29.665108 3.1992574 -6.6488504 -1.8966918 8.860609 10.71103 8.093892 -15.551193 -4.453056 5.5040097 -3.485992 -8.878736 6.666828 -2.514357 9.444734 9.41838 1.9529779 1.2186372 -0.6002418 1.4660637 7.375502 -0.5854964 2.2062995 -6.5158033 10.0907 5.6657333 -1.9737196 4.406221 9.181746 -3.0232666 -10.417061 -7.8634562 11.36388 -4.4170065 -19.189926 11.248165 5.913227 4.618441 19.649996 6.8633413 -2.0499265 -6.3302145 -2.8521848 -2.967647 1.5352846 -7.9074244 3.7928803 -4.5539117 -2.6074414 -6.5006647 3.9740977 7.2012763 -10.2242565 -0.37768114 -1.9838597 -5.5577083 11.601234 4.1815085 -2.5903084 19.798948 8.610794 0.8155892 13.124814 0.67307615 0.38259748 5.400999 2.1917334 -0.15512593 3.1231513 -14.814368 -12.930393 1.631182 -15.636638 -3.0095582 12.9700165 -10.591017 5.873201 -9.511968 4.3526 13.747724 2.9579172 -19.7411 3.6631699 4.3835454 8.867381 1.0807748 5.4114027 -2.2131941 5.030699 -4.753393 -9.585862 0.09072915 -3.9257708 -6.6271505 7.681819 4.4348664 -2.7394087 -1.941958 6.73697 7.5189857 2.1427329 2.8198144 -4.523884 3.4910908 15.095971 -5.5808897 0.8197725 -16.951248 -0.46046335 -9.769411 -10.544593 9.932879 -10.480744 9.207385 1.578115 -1.9724829 -1.8769224 1.8428354 -3.2574887 5.308491 13.873656 14.073481 9.392696 -7.0485644 3.5757585 9.338932 -0.8661036 -7.561408 -15.457852 -4.9386735 -4.775549 4.020445 6.0646772 -3.439155 1.9128966 -2.0400896 11.771104 -7.102133 5.0948873 0.89211863 13.43778 -5.1510053 1.3078871 -11.594575 5.55677 6.4071994 1.7965534 6.883368	Iron methylchlorin is a metallochlorin that is the iron(II) complex of 7,8-dihydroporphyrin which is substituted by methyl groups at positions 3, 7, 7, 8, 12, 13, and 17, and by carboxyethyl groups at positions 2 and 18. It is a ferroheme, a metallochlorin and a dicarboxylic acid. It is a conjugate acid of an iron methylchlorin(2-).
165620	4.277043 21.894695 3.485224 -6.0667105 7.6347375 -26.28057 -4.4931116 15.517071 4.2785454 13.310744 14.56209 -13.582071 -1.02923 11.037827 7.496323 -8.264539 8.350059 -1.1177553 -33.478924 15.57254 -20.441349 -16.756071 -18.922255 -16.380932 -14.79615 5.33595 3.4748511 17.868422 -6.702481 -14.542155 -1.5263505 0.08282862 4.9124856 14.594767 16.802444 8.445297 6.160132 17.315619 0.4596632 2.6911883 -13.94236 3.3252265 -3.1002066 -8.6691675 -19.424576 -1.5786359 10.425173 -1.335023 -2.8854413 9.958246 21.316395 -0.50062716 12.252921 11.220435 16.124014 -4.722952 1.5805131 -2.9934013 -10.308718 -12.156133 4.4744763 -10.532235 10.957958 15.331187 -6.4066772 0.30340594 4.2412605 1.5584373 4.208553 5.6314044 -0.083417565 9.551422 -20.759087 9.08392 -0.59462893 2.3686223 -18.30935 10.154059 5.9945416 8.489254 -5.8567023 -10.268047 0.08912028 7.8310866 0.39226475 -2.985411 13.128696 4.978698 16.184492 -9.869645 -4.978792 -5.2591734 6.6174593 4.4180427 -5.6613283 -0.26943043 13.438696 -2.6099927 2.1646338 1.5581892 8.144399 7.317028 -12.630155 -3.1857123 1.588111 -2.876446 2.0221238 -2.008923 7.8503475 20.671616 -17.223392 -7.0040245 -12.891376 -3.5444946 15.25694 -4.378665 -0.11163832 1.9055489 11.986525 13.526464 15.2820015 -1.8369349 -26.47964 -0.6426314 13.641126 -21.723602 27.82623 15.370226 -2.8973596 19.28411 13.900924 2.320038 -19.278357 19.595654 27.32852 1.8156544 5.6999617 -2.359379 24.835997 17.302866 -1.49106 -5.1095347 4.5564184 17.351376 30.006407 -22.882845 -6.431539 24.60335 -25.081814 5.2359505 20.480593 -2.6247306 -26.691353 4.3149366 -8.171633 5.7581534 20.037964 19.006664 22.631569 -14.968707 -13.309601 0.15221475 -23.080376 -9.716796 8.994268 -11.737031 33.752956 11.187782 -15.420854 -4.2836843 5.9239964 9.524292 15.502174 -6.707111 3.5488558 -8.043038 24.514587 7.986761 -3.9051535 -2.984343 5.507974 -2.9732456 -7.9683704 -2.2863832 16.455778 2.0638864 -4.156483 -3.585938 0.709213 -3.0462132 18.356466 8.435829 3.7902322 -6.5532513 -6.9365077 6.847314 3.54711 -3.464453 -3.657036 -2.7780094 -7.6699944 -14.363569 12.26226 16.138926 2.9453712 4.3219237 2.9873123 -4.483999 13.9179125 14.466267 4.9350343 7.519096 0.5583293 5.037357 3.0238454 12.74263 -7.315205 9.527997 11.75042 -2.6599362 -2.3224144 -12.72599 -9.378216 6.7762303 -16.97171 -9.663408 -2.6152737 1.2877364 1.9898995 -4.0986376 0.4162165 15.445238 -5.55194 -4.8758745 -2.1867337 1.6729515 15.051198 -3.8613443 -2.5551326 -5.272466 6.1028337 -1.0945309 -3.1932883 -4.4605155 11.0871935 -4.3410053 1.9284334 -9.140492 -5.270452 -1.2158829 14.042872 10.756834 6.226467 -0.6084609 -4.3499346 8.690829 5.2138352 -21.138773 -4.616547 -4.7961993 -4.253173 -9.774644 -6.6495028 -0.94464016 3.115803 -5.1425304 7.4088745 3.7627895 7.851757 -4.1556053 0.8433788 6.0871005 13.268686 0.53834033 25.6164 2.8310835 -2.323454 -10.563675 -1.5769293 2.330852 -0.2609959 -9.443772 -9.745009 3.6463003 12.637619 -11.410115 2.4425433 -6.4439945 10.369157 -6.672785 14.494434 -4.45835 16.11388 -6.487447 2.8786674 -17.583426 -2.0413613 8.573568 6.440862 8.502091	Phenylacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylacetic acid. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a phenylacetic acid and an acetyl-CoA. It is a conjugate acid of a phenylacetyl-CoA(4-).
5281599	-4.774225 5.779454 -4.43335 -5.1539974 2.0200148 -15.030133 -11.077852 7.1163297 -1.9156289 1.9741503 13.960414 -16.327087 1.2660326 22.311724 13.617323 -2.0471709 10.265895 1.6888677 -22.562325 8.738018 -7.796458 -10.651747 2.0852795 -10.893116 6.375486 -1.6590023 -2.9208245 14.308693 -6.7686286 -4.777216 -2.55573 -2.1447957 8.8573475 6.7440267 0.19310404 8.168942 2.1416805 3.1014717 3.5455956 -3.5749543 -2.2526412 1.9938318 -1.6651927 -13.230797 3.4695477 -3.026992 17.92607 -7.6333976 3.2147355 14.224432 12.368936 1.3059945 5.0311646 8.109058 -4.3096604 3.613984 -13.407395 -10.227616 -6.975256 -1.8841778 -6.0529966 -5.442687 -3.459357 0.34923464 -0.89577585 -0.13360785 1.6966752 5.513108 -3.94152 9.936643 7.960832 -3.5704067 -0.3464878 2.0730784 -5.636311 -8.350266 -13.097161 20.556145 15.560679 14.593941 2.1903155 -9.450878 1.6433966 -0.55443907 0.5284519 -1.9822121 0.5124048 -5.0719175 17.67546 -7.881715 -2.0641203 -14.785446 -2.0520859 -1.305932 4.1505055 1.8377619 1.7221614 1.1953614 -11.18707 0.9125222 -2.1855404 -13.901454 -14.595451 -4.113789 11.887185 2.5632303 -0.85099804 -6.5952616 4.7634883 -3.9724371 -9.903997 -3.8552382 -3.9454553 -0.9998417 15.502409 -8.356745 2.6621861 -4.9777203 6.153151 14.523213 7.692496 0.88164467 -10.752035 -6.8992167 15.755785 -10.295374 7.2766585 11.784772 -8.812712 3.0032537 5.667512 3.8690867 -14.176161 -0.2587867 19.422451 11.320466 -5.1128373 -8.613603 5.6674266 14.989871 -5.175898 -5.7572374 -2.6815457 11.749211 20.730192 -9.941464 -1.7490023 1.01839 -13.510764 -0.30137938 18.869902 -7.6758122 -27.872293 5.421275 -9.57546 4.23632 10.490122 2.2661128 -3.2170105 -15.409344 -3.2735717 1.4394615 -2.7324147 -7.0205126 19.351532 -7.076715 21.719074 8.278385 -4.1792464 -10.205574 -1.3044788 4.3608766 12.55502 -5.0078607 3.3460534 -2.178164 8.903845 -1.2536248 -7.6467137 7.613049 10.286211 -5.2384534 -17.16051 -6.3560686 6.0559196 -3.5227113 -12.395056 7.183204 -0.34634304 3.255877 11.007494 -2.5843146 -0.12182364 1.1209571 -15.711989 -2.308219 7.379049 -3.4348457 -4.800954 -4.439225 2.602443 -19.05096 2.7731702 5.374166 -2.1121435 -0.4835489 -1.4172883 -4.6230597 10.801415 3.6396008 -3.7847953 14.157216 1.0172333 0.8580383 7.0373964 3.452936 -2.1930733 10.528278 -3.1906085 -8.382097 2.6453316 -17.976042 -10.7854 -6.0680566 -11.494163 -1.9772185 15.170533 -7.756132 4.520322 -10.952672 8.377805 18.47501 6.6312227 -4.080069 -9.5846615 -1.5663981 -4.397995 2.4877467 0.6030542 -6.278447 1.1560843 -13.436574 -12.262 -0.35840082 3.7882214 -5.131078 7.938507 -0.80032337 -5.901203 3.7624464 2.9371219 12.764964 7.5235724 1.3757901 -7.8388324 -1.6704301 6.947208 -10.971935 1.9636183 -14.413841 0.75706005 -9.891348 -10.996467 9.741671 -15.697616 -0.2542246 -1.8514079 1.0358063 2.3573332 11.427593 9.225779 -5.0342717 -1.5461355 21.651533 18.988241 -3.8230062 9.462382 10.56794 4.3482194 -2.1017642 -17.444948 -14.695064 -9.214181 13.657127 10.7521 -9.42593 6.493462 -0.4064484 15.363151 4.066411 0.24536633 1.3212975 13.123979 -3.7802305 5.097721 -6.9955926 5.8480535 -4.8095927 4.2570033 7.466802	Agathisflavone is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-6 and C-8 of the two chromene rings. It has a role as an antineoplastic agent, an antiviral agent, a hepatoprotective agent and a metabolite. It is a biflavonoid, a hydroxyflavone and a biaryl.
53239698	-6.4311457 26.972185 8.766474 -9.068199 -12.213294 -52.946037 2.8760722 -0.72545415 23.420538 11.23475 6.6044855 -14.986562 -20.683878 11.199443 7.5185647 -1.4404241 15.522889 -18.653078 -62.055523 33.061176 -17.142113 -49.877804 -32.018963 -16.100853 -20.193182 9.847805 13.508147 20.51589 2.818755 -23.967691 9.45327 -15.622 2.506352 27.248474 41.189415 8.074299 -13.425843 29.867437 -0.025651768 3.658934 -30.149862 18.106697 4.873099 -2.1164715 -13.391534 -0.07146147 -3.3213441 20.371458 -14.959326 49.377655 26.181002 -6.882304 22.788696 10.30914 33.994198 6.665912 -3.298775 34.36693 -8.768534 -7.341939 19.794981 -23.809902 8.823767 29.726442 -21.476732 -1.976171 21.79862 9.4106245 0.24340759 -16.389769 2.1008987 14.236249 -33.424618 6.5462637 -0.4822731 -10.574347 -38.96759 28.700304 3.573076 12.430514 -30.71663 -23.857025 -10.441194 12.568602 18.311369 -16.857775 22.37273 8.931798 29.319164 -4.8877077 -1.4607991 -4.822483 -1.9842372 15.586456 -4.3893313 6.801923 22.330126 3.4541202 -9.663755 -12.121283 29.05127 -7.131425 -38.728344 -11.196906 20.97661 4.069357 -13.150641 6.878493 1.0139579 20.25833 -19.174232 7.308787 2.1273954 -4.08788 41.09362 -23.47018 -13.340226 17.909866 27.351885 21.548147 16.453302 10.808163 -32.74685 -9.047754 22.008501 -44.607292 39.846146 33.50971 -30.60467 22.87413 2.0244012 20.139969 -45.29243 40.902905 60.397385 2.3363156 7.3781686 -6.000064 56.377518 32.265644 -16.66624 -3.865942 5.102686 16.985004 54.482735 -35.258892 -20.098763 41.688183 -25.085445 4.381945 10.45755 15.632464 -34.587257 12.815306 10.696592 14.851798 49.792336 30.647203 49.039536 -14.5283375 -48.034424 -4.3571734 -25.286434 -3.8797278 9.084018 -9.314679 71.99998 16.44871 -31.324492 3.3654113 18.034128 27.152826 25.539103 -8.555177 -12.564745 5.183269 49.515854 44.22757 -13.186528 -9.266837 -24.244164 -2.9519699 -32.530422 11.346117 8.164585 -1.5933295 2.86445 -12.677043 15.60587 1.5094162 23.80221 17.75352 10.658701 8.550612 7.1898994 20.506882 17.471903 6.085042 8.797418 2.6977959 -1.3014162 3.4298887 16.781017 33.13612 16.969765 -3.4609988 3.3897145 -3.7088556 4.023849 19.136293 16.298569 -6.0830812 -16.976028 -5.812734 -3.9485393 20.212984 -11.857247 -3.6836748 19.931425 -9.394665 -0.87083673 2.8989387 -7.635831 30.870808 -24.379454 -20.298801 -24.294615 19.471226 1.1482002 20.606642 3.1680439 8.973225 2.6103892 -0.07160461 3.6988068 -2.2488692 22.512825 2.721721 -39.919518 -26.177309 -2.1537766 -2.23445 -4.74323 -6.7923145 24.451448 -1.3853836 -2.3866813 -15.6592245 -13.193692 -3.3257303 19.0994 10.215308 -13.28205 19.255869 12.041233 16.92417 5.7946873 -32.143917 -12.173711 9.423247 -16.018715 -18.889544 5.8921504 -1.7923497 4.4164205 -8.563616 20.505833 11.256021 29.554928 -14.229442 5.8877387 4.53065 -4.64528 5.617355 40.59218 37.05783 -8.680209 -16.971342 13.038347 14.794947 -4.448077 -0.7622387 8.128659 4.0126734 26.921898 -21.88364 -18.849178 -4.069755 31.412588 6.296359 22.985315 -27.415009 53.42866 -12.470279 2.89177 -49.365852 -10.118601 -12.098909 26.635231 17.533468	[6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->]3 is an amino hexasaccharide made up of three units of alpha-D-Galp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the galactosyl residues.
119058183	3.1400843 5.792053 2.795058 -6.909015 -1.3064612 -4.938949 -4.3029675 3.196426 -7.606102 6.645456 9.158902 -6.198698 2.681844 -0.5185892 0.011797249 -4.52444 2.6129947 5.8581595 -9.3536 1.1692592 -2.801215 -2.4660475 -0.88000804 -11.093076 -3.9290216 6.987165 2.1111407 10.598623 -4.8273115 -5.9269295 -0.5835392 -6.235196 -2.1831493 4.7628527 11.2939415 6.3688393 -2.1066494 11.627437 -1.4607784 7.0111065 0.17184746 -10.0748 -0.8249922 -1.1137526 -8.8220415 3.1113605 -1.0407118 2.4521484 -2.7261317 4.794005 7.6940427 4.699949 7.5099087 6.048235 3.2003236 -6.387343 -0.19075888 -0.17390183 0.6686454 -3.8625991 -0.20647955 -9.065784 -0.88440675 11.094917 4.064606 0.5824106 1.0861787 -1.0470221 4.4494762 -8.04762 3.29685 -1.5058559 -4.1447716 2.559819 -2.5888271 1.8457942 -2.049734 7.423422 3.037818 1.4710236 -4.8580666 -1.3432606 1.4882401 8.128312 2.1440868 -0.07266892 -0.2710706 1.9774609 9.814277 -7.112591 1.5689987 4.812599 7.451231 -2.5116737 -1.9070268 -1.604283 -0.044219047 0.61498713 2.4932404 5.243621 4.6366024 2.5030715 -5.7934012 -1.5387634 -8.676366 5.590186 0.5166161 1.1636223 5.62606 7.269238 -4.990757 3.409675 -10.022751 -3.7639637 0.29355836 0.5977468 -4.8804636 5.299662 5.86803 9.882621 13.850303 1.4514666 -0.43746603 0.39878142 6.439838 -16.817043 7.85125 12.159442 -3.294881 8.5364 10.276974 -8.3976755 -4.0119786 2.4317148 7.512869 -3.2561674 4.34482 0.24926494 13.051899 2.462588 -4.880345 1.1108849 2.8005981 5.423463 9.557069 -14.927854 -4.510966 10.518342 -8.028287 0.13516876 0.97280985 -1.4560521 -8.907952 1.7988333 -3.4142637 2.9978077 2.915433 8.769544 14.419979 -1.8512304 -11.4684925 4.8533397 -2.7603304 -6.288569 8.73001 0.34199756 3.135346 9.9236355 -3.958399 6.9645543 1.699081 6.604172 -0.46209022 2.3273723 -0.81779635 0.8570428 11.728871 3.5826197 -8.292764 -8.103652 1.1652141 1.9333493 -4.498162 0.71470904 6.7700763 2.7327263 -2.9320705 -0.47140086 4.4871583 7.7174296 2.8806489 12.00405 -0.98941684 -0.5343373 0.09515652 5.1936626 4.439723 5.4542513 5.5936723 1.948906 -3.8105545 0.7987226 3.5900507 2.4294496 2.9720752 -6.80096 0.848276 -2.661406 2.079444 -1.1150603 -4.256974 1.7335988 5.7758374 -10.002276 3.1565053 -4.444408 -2.7003446 -5.350128 7.226211 -4.1088324 -3.5675383 8.3326 -6.138138 4.7518563 -16.862173 3.4097686 -6.149323 -0.6940836 -5.3293166 5.496375 2.737224 1.5332631 -3.0664191 -4.397458 1.9218726 0.027499707 11.004362 -2.0883477 -6.169201 -2.908109 -1.3788847 -2.5974138 1.4029156 -2.856607 1.8196929 4.400516 -0.46308157 0.12490694 -4.2569065 10.8412075 8.798199 0.39354143 -1.2448466 2.5750463 3.5043023 -4.811029 9.01516 -5.6078324 -8.347824 -5.79552 3.4579437 -6.0141826 -2.092089 -3.6075585 3.267837 1.5999632 4.9882545 -4.953916 8.464924 -3.1576545 -6.1368766 -1.6431383 1.753567 3.4767091 -0.4700098 12.858106 -0.9004649 -0.9438244 6.2693596 -5.1667895 -6.8975224 3.5830467 -3.9147496 -1.5051208 8.321488 5.647079 1.3890741 -3.476695 7.0741677 7.36536 6.628213 2.3225887 5.0552464 -0.47095948 4.0566874 -3.294184 3.938446 0.7709987 3.3141553 3.2086554	20-HETrE(1-) is an omega-hydroxy fatty acid anion that is the conjugate base of 20-HETrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 20-HETrE.
182424	-2.316863 4.6233897 -1.5680898 -0.91360724 1.457527 -7.0993986 -6.030656 3.120846 -3.0068014 2.4310446 4.5112643 -5.089058 0.33890283 6.5782785 5.570165 -1.2337489 2.2143512 1.0003968 -8.039185 3.8448427 -4.6566334 -0.8499386 -0.00240992 -5.6814933 0.8985131 1.152763 -1.7610121 6.689311 -1.0424305 -3.7154784 -0.33695233 -1.0916755 3.9616375 2.7827992 -0.2918299 2.4904654 2.4914591 1.3378029 -0.117395535 -1.2536116 -3.5089488 2.4367955 2.0283248 -4.6228905 0.43084285 -4.3517323 7.3007536 -4.6377134 -0.16584897 3.2319777 5.69756 -1.417057 3.544459 2.092473 -1.1253129 -0.049707644 -5.7456036 -3.9211571 -4.6803293 0.91530883 -2.6852787 0.9428476 -2.095505 1.5040464 -1.340439 0.594185 -0.82243663 1.4204314 -1.734019 2.1646976 0.43132725 3.0907335 -1.0964015 1.2653112 -0.99190664 -1.9515576 -6.062101 7.6186566 6.670391 6.8421946 2.7885852 -2.2827334 1.6981819 -0.72062427 -1.9017966 -1.5051048 1.69295 -3.9862616 7.0181108 -2.3678935 -0.29564998 -6.964036 -1.9808849 0.22355518 0.3786134 -0.35666502 -0.038050458 0.41835862 -5.6211333 -0.4914991 -3.560528 -4.3371234 -4.895818 -1.1822715 5.5838866 1.345355 0.16565081 -5.557772 2.6569428 -0.21395007 -2.2931354 -3.0423772 -2.5347178 -2.2730668 7.4466076 -4.676421 2.2251484 0.36067668 2.4754891 5.5708094 2.3075902 -0.09953706 -4.766564 -1.2909489 9.78024 -7.4419317 4.0563736 5.9450564 -1.0606703 0.38648194 3.2190032 1.2883377 -7.2110844 0.83062583 7.906145 5.471081 -2.9319909 -6.2878857 -0.84139925 6.373141 -2.933004 -0.79540074 0.46242586 4.587523 9.297617 -5.398331 -1.222347 -0.6851765 -6.98268 1.6187637 10.189581 -5.6278577 -12.312707 2.0139432 -1.6957586 0.7213154 3.9283519 -1.1851059 -0.19579948 -8.650535 -1.5390345 -0.9468241 -4.2534223 -1.8505403 5.5803657 -1.2675759 9.565577 3.4381304 -3.1751723 -4.882705 -1.52958 -2.3498394 6.053777 -1.8170257 3.7832148 -4.3796062 3.5484905 0.32799858 -5.4512844 1.6913955 6.3022137 0.10630144 -7.0231304 -2.7039905 3.8677275 0.18084517 -6.935386 1.4060354 -2.572455 -0.21740915 5.734946 -3.5683048 -0.7363952 -0.61384094 -6.3685436 -2.8523676 3.3059607 -1.5293293 -1.1625996 -0.21465111 3.8247545 -9.59475 2.2008278 3.1116457 1.5561918 0.9578869 -0.4504376 -3.2961977 5.6476636 2.3681583 -1.080353 7.1796384 0.75559723 0.42052582 4.3410373 2.4199486 -0.7176668 3.1054547 -0.98364925 -3.892382 3.094299 -10.024816 -5.954178 -3.7393904 -6.3886685 -0.8298711 5.7942543 -2.2788587 2.1554294 -3.7157786 3.864637 9.711895 3.8230062 -1.5660007 -3.1248848 -0.22190493 -2.3989344 1.2714258 1.225537 -2.1700082 -0.6020281 -7.364009 -5.0158863 0.75911397 -0.26846358 -2.4165049 3.9095395 -1.0359044 -5.173923 1.4387927 1.9227585 7.41702 4.477321 -1.0370119 -3.2202375 0.79591995 3.7757518 -5.5453324 -0.25278333 -5.4996247 -1.7452726 -2.912882 -4.913296 3.8802376 -7.394218 -1.967391 -2.5880435 1.3744733 0.47619247 5.6238956 1.9240841 -2.9473958 1.4819558 8.710699 10.974129 -3.4628794 4.340073 5.986751 1.1036947 -0.36265132 -7.6926155 -8.225406 -4.2424526 7.953946 4.6733594 -4.0469284 3.197918 -2.6339324 6.200028 0.34449407 -0.47481275 1.870661 6.9356775 -1.8923662 3.1228964 -4.1304684 1.9245604 -1.4340504 0.5063716 4.4795094	Benz[a]anthracene 5,6-oxide is an arene epoxide that is tetraphene which has undergone 1,2 addition of an oxygen atom to the double bond at the 5-6 position. It has a role as a mutagen. It is an arene epoxide and an organic heteropentacyclic compound. It derives from a hydride of a tetraphene.
46878374	4.15495 4.9198346 1.0497215 -4.187197 -0.19222227 -3.7199252 -3.3955717 4.8113346 -4.9501576 5.002402 5.785265 -6.8460355 1.8745298 0.48574993 -1.041048 -5.700988 1.3658941 4.1742563 -7.756151 0.22893557 -4.132817 -3.8074415 -2.0009055 -8.90176 -3.1149201 5.901123 2.5269158 8.155804 -4.023287 -6.0013933 -0.24990967 -4.8763514 -0.85880744 4.965337 7.915726 3.6085851 -2.0547023 8.399878 -1.1197175 5.177215 -1.0139799 -5.737157 1.2244145 -1.2403326 -7.1919823 0.87234807 -1.463096 1.1258725 -0.8819978 2.6555867 6.1697598 3.0699363 5.3942394 5.451302 1.9934546 -3.9329925 0.04648827 -1.9759614 0.99460363 -2.1064258 1.0067732 -6.866137 -1.2775873 8.404192 3.844666 0.26927516 1.2021986 -0.17548212 3.8736103 -4.5907807 2.4043021 -1.9400945 -4.769942 1.7884829 -1.0209875 -0.5639996 -2.3346882 6.4902763 1.9263041 1.8846108 -3.4078598 -2.0689054 0.80199593 6.325307 1.8013587 -0.3258221 0.22669171 1.2720793 8.108268 -5.545606 2.3480582 5.6924906 4.581238 -1.4427339 -1.7140925 -0.28347605 1.2040601 -0.051853947 2.7584689 3.9184809 3.3615925 0.9712579 -5.393837 -0.012055911 -5.969751 5.539132 1.2146045 0.04522626 3.3463538 5.850503 -3.8621562 3.9051132 -7.744399 -3.3551476 0.76371825 0.0024512708 -2.0293198 1.9981992 5.3960176 8.279063 10.016618 0.7971752 -2.4550996 -0.8852153 3.7772474 -12.852049 7.1445007 7.8589544 -0.20538624 6.78756 8.860522 -5.93566 -4.196396 2.8881881 7.208921 -2.1780953 4.2221913 2.1195388 10.353174 2.5404806 -3.9885573 0.81068057 1.6432962 5.2044067 8.4867525 -10.694582 -3.9489038 8.076473 -5.4754505 -0.059999757 0.8122992 -1.2000889 -8.121968 1.9441005 -2.2258112 0.12905799 4.0377045 7.242419 10.960864 -1.8783246 -9.373706 3.811436 -3.3059042 -5.6350293 6.7254796 -0.15372995 4.9204 8.057508 -4.0122786 4.7000427 2.0330093 7.073488 -0.22233135 2.0031502 -2.1692696 0.7701092 8.541032 3.9189513 -5.415665 -6.0898843 1.8861964 1.8963217 -5.099773 -0.72141016 4.9369187 2.0614479 -2.8878324 0.23902155 3.76921 5.783267 2.1541476 10.529609 -0.8510378 0.19780079 -0.60065794 3.1002665 2.917148 4.041955 4.600894 2.1822915 -3.8726077 -1.2667851 2.1472247 4.139712 0.7815322 -4.9388237 0.8371041 -2.8844037 1.5621932 -0.36277777 -3.0206037 0.40383464 4.9341803 -7.8675246 2.458521 -2.4970129 -3.1288977 -4.8229394 4.9771895 -2.6836216 -1.7095015 3.774585 -5.0824804 4.3362036 -13.192364 0.70676196 -4.2919602 -1.1618211 -4.056068 4.3022447 1.6203823 1.4801743 -1.1615791 -3.612748 1.3718318 -0.7334904 8.508394 -1.8805767 -3.284953 -3.0953622 -1.707104 -4.0658765 -0.38030115 -2.0105119 2.0159335 2.9337578 1.8127296 -0.15690246 -3.606112 4.954424 6.902799 1.6734653 -1.7449093 2.8720348 2.0299618 -1.6803107 7.1836696 -5.379754 -7.105747 -5.525837 2.2794142 -5.460975 -1.8585653 -2.9098754 1.4859854 1.7994084 2.6254098 -4.3775826 6.7370844 -1.0551146 -4.5054517 -2.5210145 2.9727194 2.9565709 -0.38523555 8.181025 -0.57071364 -0.5522715 4.183084 -3.7602198 -6.7236667 1.4647833 -3.2481897 -0.99201274 7.175812 2.7564478 -0.1706779 -1.9830767 6.915779 5.194303 6.4643564 2.2966611 5.4127526 0.10502208 2.9548237 -5.1345224 3.7792945 -0.21837384 2.9930701 4.68636	(9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate is a long-chain unsaturated fatty acid anion that is the conjugate base of (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid arising from deprotonation of the carboxylic acid function. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid.
132472318	5.1548953 12.667909 0.89662975 -7.836055 -3.910209 -10.634921 -8.30859 2.4312873 -14.275722 9.45812 16.84962 -10.120379 7.2181764 4.3947983 2.8806725 -6.575769 6.3527393 5.7225814 -19.545403 7.5044703 -3.6427853 -5.56017 -2.4071436 -10.965303 -8.16381 6.2097797 6.218186 13.847171 -6.847901 -10.468682 -1.5022013 -6.0392327 -4.252793 8.251818 17.59415 10.631142 -0.5289111 7.9692955 2.015539 7.4746227 1.6159191 -7.851519 -1.2703478 0.34883222 -11.2514 5.818245 0.092013754 1.9133555 -5.9929547 3.4757826 11.102126 7.853131 5.799148 7.863677 1.8426641 -4.158335 -2.3107176 2.3575528 1.7406915 -7.6632934 -0.11432949 -11.326619 0.6812273 14.680388 -0.7793502 2.8773499 5.2706122 1.631911 4.0421724 -10.9745865 9.3742895 1.61168 -7.3836174 -0.77143437 -3.20635 3.5940473 -7.2085958 8.845206 3.5845103 6.3537116 -6.137863 1.4554174 2.781849 14.843463 3.470966 -3.3183243 -4.884421 -0.66376925 11.881846 -6.908167 2.9578507 2.2370465 8.616902 -0.26089594 -3.316568 2.3787627 -2.159608 0.18300606 -3.3612313 3.3996978 6.6822014 1.1502995 -7.106491 -3.4569795 -6.760938 4.8851385 -3.8064203 4.0401554 3.3303764 6.641709 -5.264036 -3.3519301 -15.258151 -7.634835 -2.9458172 1.2301968 -9.48712 10.67763 7.562107 12.422532 13.233436 -0.605399 3.917301 2.1871972 10.939156 -19.930769 13.855435 15.8492 -7.3105946 9.167948 12.217653 -4.93968 -6.331526 4.140663 11.181999 -7.80475 0.97852546 0.07650763 16.875414 5.015665 -1.6050426 0.6237548 6.3834324 7.934164 13.282386 -18.852062 -6.0410466 11.24017 -8.645568 -2.1821923 -2.2085295 -3.6809397 -13.725737 4.779462 1.1048944 -0.8958365 -0.7943699 11.266528 15.700311 -4.393139 -13.322974 9.35697 0.41557586 -6.750574 10.035676 -1.6368368 7.2497573 12.847918 -2.7570758 4.9732575 -3.6945398 10.819716 0.13882828 3.633997 -2.4495213 3.98026 18.733814 4.7263417 -7.3966255 -7.110119 3.8041582 1.0233524 -10.288027 -0.7192335 9.464309 5.1392274 -7.904314 -3.6874866 5.306945 7.42235 6.3233852 13.595074 3.7917 -7.2561355 4.341923 8.726207 9.436326 3.2691693 8.420157 0.8881407 1.4983604 2.90787 1.8963821 -1.2580587 4.026112 -5.137504 2.3548195 -8.4379 7.5405073 -4.2448 -0.3464979 5.5547547 9.177734 -7.324586 7.853139 -2.9524214 0.27492788 -8.151079 8.313437 -3.8929074 -3.993653 12.310435 -6.9603996 5.3030105 -19.61549 6.3167963 -11.260832 -1.0239522 -6.7090936 8.428284 6.3704906 5.059299 -0.60827863 -6.481258 5.1677623 -1.9195662 7.9587755 -5.5733895 -9.666427 -12.087284 -4.104467 -2.1412764 1.4741769 -5.4426866 -0.22617915 5.2163863 -4.865169 -1.4183139 -7.277714 12.516921 11.915122 4.706377 -0.79000086 3.8536932 3.3838189 -7.0191092 13.828506 -2.2607367 -10.417508 -6.0246844 6.604146 -8.632417 -5.8899035 -4.970118 2.0471282 4.4020314 15.27386 -1.9264548 12.340022 -3.8188524 -6.094151 -2.1445606 0.79408985 4.0101805 1.6184245 13.895717 -0.4864229 4.3799267 6.7667785 -6.5308876 -10.736274 9.048821 -3.8150487 5.2793345 10.681882 8.322257 0.61651325 -2.3073885 10.661209 8.662628 9.87762 1.4492193 5.6784267 -3.9848714 2.1556904 -1.9715794 0.31882688 3.9285972 4.6028657 2.1574686	16(S)-cystein-S-yl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid is a docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a glycinyl group is attached at position 16S via a sulfide linkage. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dicarboxylic acid, a docosanoid, an organic sulfide, a secondary alcohol and a S-substituted L-cysteine. It is a conjugate acid of a 16(S)-cystein-S-yl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-).
14157882	-5.664252 2.7287993 0.15923253 -1.2549598 -0.29551843 -9.804594 -8.181796 -3.1833715 0.38229448 3.808769 11.103381 -11.784552 -0.47060823 17.251738 9.216038 2.88081 6.867717 -0.12165615 -16.476011 9.74272 -2.6959584 -5.910098 0.21653494 -7.978136 -2.9229062 1.642005 -2.3736053 14.978294 -1.460766 -1.2176703 6.2254767 -3.9279861 5.4860578 6.9003215 3.583737 3.5281634 -1.7804152 4.3325806 -0.63914365 -3.5126688 -3.3775988 3.766639 -2.3268275 -8.065036 5.0784264 -10.914552 8.339742 -6.6702447 4.4006524 10.167493 6.6719723 -5.702117 6.1446867 4.138622 2.0550754 2.7663562 -6.1342807 -0.73861855 -5.5312204 -3.9375947 -5.851731 -5.175198 -5.3513274 8.632384 2.7335021 -8.985714 3.2086647 1.036766 2.2356503 1.8714782 1.372156 -0.15403873 -1.3424437 3.0475376 -1.086842 -4.4636903 -11.527662 15.020847 8.677114 7.2228637 -1.3869995 -6.3905616 -1.6187463 -0.32388863 2.6420672 -2.055999 -2.5608253 -6.0260596 15.867601 -5.0101714 -2.645095 -4.5881166 2.3359802 -1.5157375 2.4907303 3.229935 2.816875 1.6824958 -1.1163573 -2.5467918 2.7426386 -9.849621 -10.481106 -4.0617666 6.6644483 5.407911 0.14830168 -9.784257 3.9079294 3.817362 -5.537932 -1.9093626 -5.4644947 -1.5102675 12.268065 -4.7564297 0.35972852 -0.14748114 3.4340248 4.9444275 8.010108 2.018561 -5.691413 -0.84101677 10.938847 -15.03504 10.164035 7.2634325 -8.788562 4.470783 2.315743 1.1614599 -11.753244 3.8942208 12.928266 7.273231 1.8523624 -1.2568641 7.9647527 9.986097 -7.057498 -2.0355031 -2.6625438 4.171524 11.642529 -10.374802 -2.573032 2.9523368 -8.962043 4.459557 8.323843 -1.3927953 -17.329609 3.4853182 -2.9042115 7.3516426 11.079327 1.9914367 6.4892316 -8.98122 -11.306583 0.08503353 -3.6287324 -3.672558 11.091513 -4.910606 14.157449 8.975234 -5.154297 -4.0907984 3.1276205 4.607329 6.9053288 -3.594123 2.6077938 -2.6927783 5.6545906 7.2878757 -7.469458 1.191752 2.005278 -0.117340304 -9.557083 -4.856592 7.3453097 -5.0191364 -3.5558026 1.7922984 1.9052954 3.2770224 2.1251037 -2.228884 3.0931807 0.65634763 -5.4151483 2.6134155 3.021315 -4.1552124 2.1979666 -0.5812245 4.3717146 -4.0145254 5.657075 6.652974 2.6286845 -1.5043088 -3.394702 -0.5851466 2.5290658 4.94463 -2.9170117 3.0350583 -0.88294286 -5.5274234 2.9362998 2.062681 -0.10185542 5.8546495 0.89217806 -4.179083 6.83957 -9.612981 -6.4966135 3.0899234 -7.617542 -4.993517 6.0700293 -1.8544451 -1.3897754 -4.9620996 4.9523563 9.540688 -0.12494168 -2.2679358 -2.6166754 1.9544415 -1.7634275 1.8229898 -3.351233 -2.2314203 -0.13782758 -5.384109 -3.2407417 -0.687503 4.03778 -0.6629685 2.7885005 -0.93970084 -1.8889045 1.1641567 0.3431401 6.553618 5.189789 1.5100547 -3.210122 -1.0648367 1.441836 -9.996124 -1.1056598 -3.495312 -3.782505 -8.227733 -4.4211726 3.605622 -6.7765784 -0.6023767 -2.6456246 1.836586 0.73228854 5.129669 2.1354623 -5.9725885 0.7324874 8.509472 13.6014595 -1.8485789 5.751285 4.457734 3.9543662 0.24757269 -12.55195 -7.0987306 -10.894761 7.391933 10.822045 -7.9226294 4.05062 -1.8420384 9.704015 -0.37616616 0.704913 -0.35198957 13.209591 -4.225972 4.186861 -7.9830284 -0.4466714 -4.417118 3.2589126 8.571727	(+)-(7S,8R,8'R)-5,5'-dimethoxylariciresinol is a lignan that is (+)-lariciresinol substituted by additional methoxy groups at positions 5 and 5'. It has been isolated from them stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a member of phenols, a primary alcohol and a dimethoxybenzene. It derives from a (+)-lariciresinol.
132282535	5.9157977 7.8172073 2.5041955 -7.0961504 -3.2541986 -6.468343 -6.6410384 2.3064384 -11.130505 8.610967 14.53143 -6.4334307 6.4831657 0.92510486 1.5889713 -5.9645796 5.7749596 6.0238934 -12.034905 3.3948238 -1.9710699 -3.6822588 -0.5713909 -10.277636 -6.251354 5.760134 4.903303 12.990997 -5.3063145 -7.5451202 -1.7712593 -6.709521 -3.8204892 5.077934 14.393247 7.69414 0.32551968 9.174516 0.9558176 7.5655417 1.585107 -8.571436 -0.97662985 -1.1810627 -7.951027 4.4441934 -0.61280584 0.68161964 -4.2639923 2.3536727 9.7430525 5.8665247 6.508052 6.832292 2.2591014 -4.9782376 -2.3357604 0.35960907 1.0073676 -4.0754685 0.85399157 -7.9427934 -2.2325137 10.985319 2.8220146 1.5646839 2.8841364 0.33581936 6.231078 -10.728577 6.1106668 -1.1801342 -5.560918 0.34702381 -2.4373803 2.1058407 -5.052738 7.6397533 3.9998357 3.771117 -4.16708 -0.37170595 1.672709 10.894951 2.7899036 -0.8595589 -4.2264323 -0.38709825 9.559401 -7.3654327 2.6610937 4.710535 8.151079 -1.4316621 -3.492459 -0.43563524 -0.6881978 0.19941896 -0.17284918 3.7453923 4.909007 0.15331502 -5.8802576 -1.7498263 -8.402501 6.0054765 -0.9114428 -0.5934474 5.097036 7.038008 -4.528609 1.0069569 -12.6721525 -5.6325507 -0.62747765 1.9883703 -6.9978724 7.934997 6.366391 9.7504 14.459181 -1.5863323 4.490245 0.288373 9.27831 -18.824444 9.882097 13.1687155 -4.2298193 9.862172 10.126877 -8.315476 -5.5956287 3.264997 7.740669 -4.2786174 4.1333103 -0.69876045 13.172026 4.745673 -1.8761883 0.58561504 3.1849003 5.8042407 8.969829 -16.33977 -4.2324233 9.717799 -6.38332 -2.051072 -2.0122426 -1.8713478 -10.163743 1.6083343 -0.95614666 0.08228018 -0.27233014 8.412534 14.347704 -3.117748 -12.4505205 7.619353 -0.2796876 -5.761514 9.970413 -0.2768024 2.0475624 12.060459 -4.431087 5.36492 -0.7636886 8.766855 -0.66164446 4.769086 -0.8405359 2.4771056 12.071981 3.3189664 -5.786645 -5.4880934 3.2715485 2.2541475 -6.2893987 -0.3946149 6.6255407 1.8426232 -6.377258 -0.6786872 2.5934806 7.3248715 3.358873 11.853684 1.7203664 -2.1693034 2.4324706 6.717664 8.200346 3.6620905 6.317013 2.5907025 -0.90880775 1.7410595 2.4575386 0.5613766 2.3063447 -6.2361045 2.1299896 -5.2164035 4.184482 -2.6621444 -3.8049805 3.1350255 8.690494 -9.246771 5.9890347 -4.8880153 -0.13760293 -8.70548 5.8966002 -3.1761546 -2.9183578 11.105047 -7.5749235 3.9630938 -16.168694 5.770368 -7.010789 -1.342549 -5.3922606 5.235939 4.8163557 2.439013 -1.2431527 -5.869778 3.0799203 -0.69126093 8.977994 -5.071543 -7.341753 -6.913237 -2.7226403 -1.7381581 1.1948268 -3.642402 -0.40501702 5.040582 -2.5108843 1.5688126 -4.653026 11.453162 9.4271345 2.4554834 -1.4915335 1.7064959 3.3454537 -5.71168 10.855958 -2.2360704 -8.909247 -7.6476936 5.309588 -6.6287556 -4.259784 -4.5890317 1.0732272 3.2773585 8.062835 -3.641103 8.95078 -3.0757592 -6.131811 -2.1271257 2.4107225 4.202245 -2.8872886 11.960871 0.024700262 2.7416427 6.4395046 -5.343336 -8.888699 7.8316226 -4.3978515 1.4646918 6.8381376 7.9943953 2.211634 -3.9021585 6.932112 7.7620106 6.710721 2.8561118 3.382313 -0.62054014 3.3203018 -1.0676372 2.345736 1.9871248 2.8363907 2.8922634	(7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoate is a docosanoid anion that is the conjugate base of (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoic acid.
57339188	-4.2902994 45.665768 9.672385 -93.8986 3.6541374 -96.21224 -21.429754 37.61561 -49.326347 11.998244 47.840614 -76.09895 3.7318494 -31.985476 -17.751913 -45.8968 -7.8474884 -10.86814 -74.416664 38.255463 -82.299416 -51.23913 -31.669662 -77.01137 -31.261997 25.302427 51.59407 48.691788 -41.633152 -68.15597 9.24308 -44.99865 -4.336724 66.24416 31.144232 45.40302 -13.674745 44.888905 -0.22077408 90.47187 -25.52971 -12.091267 -16.93093 -11.525162 -99.91193 -16.058617 8.354619 27.682764 -26.608492 72.33585 61.306854 31.3796 8.105637 46.93724 46.304947 -14.060398 52.865112 12.054406 -13.923816 -29.179317 -8.877203 -38.947365 70.945595 40.16172 -50.72609 42.662277 51.273 29.909876 -3.8054426 14.747224 -0.24278295 59.90688 -77.516754 4.6524587 -41.409084 -2.8075008 -49.836926 -1.8645073 20.289133 74.95627 -83.13356 -45.302288 -36.40916 64.80214 54.91717 -39.191383 11.08092 42.39025 74.725296 -0.9967207 -11.096374 -1.0914253 -19.755589 46.76636 -10.273324 17.98946 5.7085834 -2.5721865 -49.00492 33.3582 24.515532 20.804977 -46.07057 -41.67459 10.376626 -35.52359 -29.93408 -4.222128 -6.6822853 70.62329 -68.63374 -52.954956 -67.52271 19.311235 30.513098 -30.999655 23.081913 54.177258 25.124123 63.773415 36.182735 -5.2921805 -52.681606 -3.399481 55.6626 -85.9503 103.46975 108.72131 -2.282742 32.182026 113.76814 6.4127975 -69.30025 78.01782 64.20793 -24.962332 -31.459118 -14.8320055 117.67079 0.48925257 -17.74818 -39.007473 20.448483 66.05369 93.75298 -107.87267 -16.463566 55.147175 -77.75369 -4.255905 34.782562 -10.573264 -52.00288 33.04536 -17.710468 -8.766766 66.24965 39.276234 75.03119 -48.447 -93.46015 -1.7582866 -44.096153 -72.26144 34.610508 -63.859894 116.46984 40.082764 -51.48592 1.2863604 -32.503445 57.44893 26.345812 12.641693 -4.908006 -47.935043 113.93924 98.858185 -120.38924 -131.18497 68.681244 -13.666609 -47.866272 40.769855 64.6233 32.75461 -29.32241 19.848396 38.406284 68.000374 82.52544 63.91137 16.920057 -51.930744 -33.484047 5.09868 36.81945 37.928658 19.600027 -14.336205 -40.384247 -55.176636 23.974178 55.183125 -9.864097 -26.90968 52.42386 39.854355 49.308 46.779842 16.252316 6.8806868 13.917858 -15.149615 24.388288 45.620163 -78.480286 -1.579291 31.365417 2.9480145 14.384578 17.100895 -50.122856 22.773565 -100.59124 11.460165 -15.397639 18.640865 -71.46719 49.27511 2.1051936 27.984144 -81.33484 -35.41154 33.001995 33.49443 48.861633 -2.2309077 -7.9390664 13.758113 36.02476 11.085476 -3.7027016 -15.008684 28.83162 -37.721577 -1.4481082 -11.341268 -50.759087 34.60398 79.11351 37.2251 -3.329009 39.155075 -36.843662 3.5187113 77.721664 -34.950916 23.251635 -19.323984 19.24514 -61.978756 -26.430471 6.45891 16.47105 9.720076 27.2267 46.781628 72.78531 -31.107878 -18.125309 -3.5043015 23.491257 47.135513 84.18468 -22.75057 -8.130627 13.414091 -22.93504 -11.045444 -57.826744 -3.8049333 -14.586163 39.516045 76.9659 0.20957223 11.606028 16.316189 39.617428 -24.769897 103.5269 -10.324605 60.955944 -41.56187 -17.827784 -78.33436 14.400858 2.4269488 38.43368 36.58973	Beta-endorphin is a polypeptide consisting of 31 amino acid residues in the sequence Tyr-Gly-Gly-Phe-Met-Thr-Ser-Glu-Lys-Ser-Gln-Thr-Pro-Leu-Val-Thr-Leu-Phe-Lys-Asn-Ala-Ile-Ile-Lys-Asn-Ala-Tyr-Lys-Lys-Gly-Glu. It is an endogenous opioid peptide neurotransmitter found in the neurons of both the central and peripheral nervous system and results from processing of the precursor protein proopiomelanocortin (POMC). It has a role as a neurotransmitter.
21722036	-3.4304252 6.471745 -0.66580516 -3.4229364 0.17069504 -20.964602 -3.9454799 2.2514234 9.348867 3.2311738 7.121879 -11.654636 -7.649099 19.543005 11.945945 1.0490643 11.319456 -5.7672625 -29.248173 12.883318 -8.367455 -17.753458 -6.7309513 -8.472715 -4.2048497 0.70574766 -0.5969169 12.820551 -0.7914189 -4.5978336 2.2066367 -1.3244381 7.1629353 9.49773 13.922393 2.8641515 -2.6693 8.313483 1.1879746 -3.4342604 -9.875215 3.713235 -2.3954487 -6.8711967 2.4069989 -2.427203 8.679504 -0.6416956 2.0766778 23.010065 10.477492 -2.722061 8.739252 4.2069554 7.8555813 4.504813 -10.161337 3.2176511 -5.351336 -1.5960099 -0.81437176 -8.367884 -2.185028 5.5536 -4.459068 -2.7259204 3.9773793 6.060828 -2.4023888 -0.93130773 3.9676313 0.19306223 -7.2493334 4.6332026 -1.6672053 -10.525586 -18.603563 20.355925 9.414435 9.40211 -5.8082876 -9.775244 -2.5605373 1.6681377 4.4930186 -3.0838113 4.441426 -2.340749 15.708951 -7.904034 -2.292975 -8.891588 -1.72259 0.621816 0.050989524 -1.7590557 6.706154 1.6675764 -4.50482 -2.5075188 6.7641363 -10.392309 -16.453733 -2.4951868 14.872574 5.409612 -1.8823029 -4.0491366 3.2102652 0.24917829 -10.657366 2.95856 1.0907419 -0.7136758 19.2511 -11.935498 -2.215604 1.0272057 11.120488 12.704994 11.005848 3.1040728 -13.152459 -6.7558365 12.55682 -20.32913 14.807086 10.942297 -16.407816 6.4772506 0.7868403 3.60788 -16.861145 9.200839 25.84164 10.272397 2.077324 -7.6338463 12.544179 18.147738 -8.447143 -2.7957857 -0.4440952 8.172029 23.428263 -9.965467 -6.405408 10.528045 -14.550664 1.136615 14.722617 -0.484497 -20.150063 5.174965 -5.9363394 7.3277497 19.02152 6.9232507 10.952621 -12.463775 -14.343034 1.5001659 -6.214833 -4.0695434 13.116403 -4.2232847 29.917875 9.8675995 -8.298266 -6.3746276 5.9629655 10.842943 11.526446 -4.3905277 -0.6090785 0.2105959 10.797141 7.2941165 -6.465061 4.3060718 -3.9512455 -1.7622292 -17.730358 -3.8612468 4.3726444 -5.2997894 -2.7439718 -1.911677 0.96474683 0.6679111 10.000238 2.6363068 3.159372 5.7511783 -7.106561 3.794693 5.344694 -1.6394372 -1.2658265 -1.9212106 2.7665486 -9.043771 6.615023 12.221759 2.0878494 -1.0190163 -3.7737322 -1.9361933 3.9930105 6.772434 -0.9125023 3.9184878 -6.032553 -2.9226298 0.54773223 6.9918485 -0.5460831 4.78293 -0.46441525 -9.019873 0.6214396 -10.666754 -5.631626 3.4359252 -7.9953837 -8.994323 2.2991726 -1.2058938 5.996475 -4.913302 5.3672028 10.435173 5.7335696 -0.21617916 -7.330356 -0.4320729 4.523408 1.5439442 -9.120403 -7.604173 -1.966331 -8.397003 -7.23437 -0.03382062 9.3440695 0.0262639 4.980693 -4.740042 -4.002513 -1.2081319 3.3691711 8.639604 -1.4918675 5.9345326 0.059243053 5.2717333 3.5707476 -17.078255 -1.795251 -2.9603736 -6.530855 -8.435866 -4.2243156 4.684119 -7.621267 -2.6023073 3.8925996 2.8121836 7.168769 5.896064 6.1163464 -3.661265 -0.9541423 12.532765 19.89301 7.2535315 4.603275 0.59356534 6.100882 2.6986337 -8.960977 -10.432357 -3.6897485 7.637852 11.34512 -12.507372 -1.8595461 -4.0233693 16.142763 5.1347017 1.5570818 -3.9765127 19.42474 -3.0895956 4.467875 -14.739951 1.9806033 -7.1071167 7.0781717 5.5090866	Quercetin 3-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Brassica nigra. It has a role as a plant metabolite. It is a quercetin O-glycoside, a tetrahydroxyflavone and a disaccharide derivative.
193025	-0.8137873 7.1249614 -3.197934 -3.6334121 1.3459134 -6.8696136 -6.6520247 5.5102444 -1.2736819 2.8549573 3.925149 -7.422662 -0.45021343 6.6108575 3.298458 -3.084371 1.4206449 0.78358877 -9.20112 4.0538607 -4.6604023 -3.1897447 -1.5583689 -7.30607 -1.3884219 -1.2683486 -0.8059451 4.4282036 -1.2483199 -5.4529753 -0.34219444 0.03916162 2.5751529 4.6823063 1.6291639 5.1686926 2.6047804 3.128943 2.4768403 0.42407796 -2.4394336 4.5232244 0.5405588 -3.050056 -3.8822641 -0.77711886 6.134997 -1.1994561 -1.3652582 3.685318 7.3544126 0.0647157 1.4387084 5.0836825 -0.29998505 -2.1781235 -2.5472622 -4.723362 -3.5499673 -0.46370873 -0.8699492 -1.3612413 0.113408506 1.722434 -3.984426 1.977529 -0.16618711 2.3183305 -1.0367616 3.0560277 1.2512101 1.2164329 -4.3658757 -1.0211964 -2.5048249 0.095745146 -5.8192897 4.929246 6.283189 5.842682 1.102246 -5.080404 2.422061 1.8828552 -2.3806584 -0.40111685 -1.4742786 0.54633945 4.846894 -2.902477 -1.7339779 -5.7158794 0.25823385 1.6384139 1.1825325 0.2448071 0.63809395 -2.36106 -6.110488 0.2219539 -3.0974019 -3.6707802 -5.7299995 -1.7672933 3.590692 -0.29440558 -0.2956186 -2.2408469 0.6125889 3.158589 -1.7070004 -3.0886824 -5.244866 -3.5483673 6.436013 -2.9357781 4.7826476 3.6619897 3.1623614 6.126198 3.2005746 -1.9567853 -7.30543 -3.188276 7.281713 -3.184347 8.820939 4.8821244 -0.6350223 0.75983906 4.4944925 2.2016518 -9.28293 3.1009498 7.2557945 3.7263625 -1.6111538 -4.6875186 4.77947 6.7688246 -1.5387902 -2.3746257 -1.7488987 4.839168 8.761956 -6.037995 -3.353002 3.5407658 -6.9022093 1.5333816 7.2268257 -3.6796424 -11.454141 1.2401587 -0.80291975 -0.7975277 5.338815 0.9398326 1.7692173 -7.3290353 -0.71299094 -1.8251977 -5.2680955 -1.8176911 4.4522834 -6.219887 10.669458 3.8803742 -3.6810384 -2.3461094 0.027010217 -3.5172992 8.17964 -1.7896552 3.8168387 -1.8216267 4.927164 0.49859262 -2.011086 0.8948451 6.3157053 -2.459591 -3.591406 -1.1915902 4.8269987 0.028270632 -6.957645 2.0681558 -1.3094342 -1.049847 8.408253 -2.7396884 -1.1104336 -2.6298828 -5.8025174 -2.7409775 0.89753187 -1.2089624 -0.25388786 -2.4812014 -0.5670521 -6.0949235 0.04997386 5.0839534 -0.9710451 1.3882815 2.743812 -3.5204508 8.626077 3.8987403 -1.4967067 7.709754 2.9274476 5.075493 6.953517 2.8259535 -3.0769413 1.988294 0.83236367 -3.8648179 1.605633 -8.485061 -8.3661 -0.9243009 -8.677219 0.21428227 4.918185 -1.8665243 1.854382 -3.7276914 0.9055613 9.111465 -0.5612119 -3.519608 -2.3678236 1.0565343 -0.1856247 -0.082187265 1.5153747 -0.614223 1.1066601 -5.7014856 -3.8046653 1.3203872 -0.9985708 -4.714819 3.7191737 1.1316075 -3.9921927 1.5277983 4.411282 4.2598577 4.1219945 -1.0807109 -4.087203 0.79976594 3.2814035 -5.01493 1.9194813 -7.281907 -2.4461327 -3.072427 -7.034816 4.071208 -6.5051446 -0.8747305 -1.3619175 0.23790158 0.73294735 3.0243754 2.7245252 1.0876212 2.7718315 8.334571 9.868776 -4.670321 3.6703582 2.4404163 -1.7393632 -1.1284913 -4.4064894 -5.7326055 -0.2744311 4.9982057 1.8582995 -2.8807185 4.1379666 -2.1223712 1.9610006 -2.4886627 2.6481476 -0.3425378 4.975292 -3.5417747 0.005345449 -4.0450583 2.0534215 0.513835 0.055906653 4.0911684	Phenazine-1,6-dicarboxylic acid is a member of the class of phenazines carrying carboxy substituents at positions 1 and 6. A natural product found in Streptomyces species. It has a role as a bacterial metabolite. It is a member of phenazines and a dicarboxylic acid. It is a conjugate acid of a phenazine-1,6-dicarboxylate.
5271805	-6.542166 5.219723 -3.131991 -4.661124 0.7403598 -14.713829 -12.796818 5.068912 -1.5276039 1.79941 15.375275 -17.624195 1.0631545 25.21596 14.370449 -2.2931101 9.772407 1.48537 -23.176668 10.574096 -7.612896 -8.857998 2.5748026 -11.225831 3.999861 -1.2052121 -4.478708 15.369361 -6.787945 -5.1112394 -0.5682868 -1.7050632 9.352177 7.93735 0.3215126 8.85056 0.95015246 3.6345592 3.829432 -4.235346 -1.8572673 3.625224 -2.9731717 -14.39927 5.6328864 -6.204198 17.98384 -9.531706 4.479768 13.606242 13.240038 -1.4498818 5.7394624 8.474939 -3.1242247 3.5615525 -12.499418 -10.123337 -7.872611 -2.4274216 -6.814694 -5.3163247 -5.6267066 2.6038463 -0.055629276 -2.0701585 2.0829701 4.4814706 -2.2517414 9.86521 7.5484357 -3.0094879 -0.7862065 2.5706446 -5.697162 -7.4008546 -14.796413 22.116663 15.830983 15.82544 1.608462 -9.564455 1.753515 -0.1164389 1.9785783 -1.945851 -1.2806035 -6.121733 19.966082 -8.304854 -3.614756 -14.305222 -0.7965316 -1.6455435 5.651708 1.6923783 2.9083033 0.92342544 -8.370847 0.79984117 -3.0022905 -14.3119755 -13.780814 -4.2217007 10.458776 4.0115795 0.1324777 -10.323667 5.0830026 -1.0264839 -9.617735 -4.019092 -5.7528486 -1.0884484 15.759715 -7.4297013 2.4126298 -3.7746885 6.343493 12.912063 8.972066 0.40134874 -9.368362 -5.534758 16.34123 -12.800056 9.396791 11.551324 -9.79387 3.119056 5.866901 3.4829385 -14.982263 0.834334 20.180914 11.915075 -5.066432 -7.4950175 5.396215 15.962828 -6.798174 -5.489865 -4.141393 10.325809 20.86103 -11.631081 -2.0436068 0.38918734 -12.38966 0.8585863 18.58594 -7.3144255 -27.867617 5.816345 -8.68454 5.275297 10.824089 1.8124762 -1.0826637 -16.178728 -4.98518 1.1809244 -3.7076058 -6.378204 21.293888 -7.2748976 20.421421 9.748418 -5.212219 -8.662793 0.80065334 4.779008 11.871029 -4.942567 4.592424 -3.1255352 9.232119 0.9150366 -7.9473476 6.533796 10.028102 -4.01483 -16.469538 -6.9522734 6.6742377 -3.963353 -13.384447 8.349384 0.13548788 3.0623686 9.4173 -3.978339 0.9549806 0.70322514 -14.462136 -3.1332176 6.5461726 -4.5782256 -4.021233 -3.9076152 3.452059 -16.735256 2.935009 5.263635 -2.060076 0.62466884 -3.011196 -4.285768 10.070346 4.0545697 -5.094287 13.776261 1.5068468 0.8297963 7.904343 3.7169542 -1.9855288 12.1027775 -2.6258411 -7.455436 4.3288736 -18.528568 -11.50222 -6.031241 -11.844608 -2.241643 16.683743 -7.7877064 4.5960717 -11.589267 7.8771467 20.133858 6.2733126 -6.205186 -8.443686 -1.1424525 -4.181032 2.570505 0.22868338 -4.9974914 1.2141572 -13.514765 -11.66837 -0.6437862 2.9149368 -5.057603 9.3500595 -1.1437688 -6.685676 2.9833171 1.8703545 11.999707 10.481208 0.34831887 -8.02033 -1.409785 6.0273743 -10.631728 2.6432269 -15.08714 -0.18618865 -10.046306 -11.413862 10.581016 -15.744938 -0.32146713 -3.5672433 1.1246576 1.286773 11.369114 8.465471 -7.053111 -0.69812524 21.360344 20.275043 -4.815978 9.664573 10.654261 5.2997346 -2.2766178 -18.435583 -14.898571 -11.27695 14.866973 11.650947 -8.7202015 7.282215 -0.43210077 15.232811 3.118248 0.11504578 1.9512906 14.283464 -5.4032993 6.0936103 -6.7027 3.536914 -4.347147 3.6064436 9.752783	Ginkgetin is a biflavonoid that is the 7,4'-dimethyl ether derivative of amentoflavone. Isolated from Ginkgo biloba and Dioon, it exhibits anti-HSV-1, antineoplastic and inhibitory activities towards arachidonate 5-lipoxygenase and cyclooxygenase 2. It has a role as an anti-HSV-1 agent, a cyclooxygenase 2 inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent and a metabolite. It is a biflavonoid, a hydroxyflavone, a methoxyflavone and a ring assembly. It derives from an amentoflavone.
12004205	0.100877985 6.6461625 -4.9755344 -5.753906 -6.298972 -8.748863 -10.819577 -0.33974272 -1.7675952 3.8438475 9.947368 -10.208509 3.7940743 9.830378 2.885089 -5.9542584 5.162144 -0.94072866 -16.943676 2.4848576 -2.5814197 -11.669974 -3.94547 -4.3580523 -6.1898427 -2.485501 2.0710166 14.938063 -1.8064244 -8.614194 -0.7973712 -5.8513327 -0.53248835 6.3187833 8.635812 8.085157 1.0306833 2.463642 2.5293512 1.7613503 1.3897482 -0.013775915 2.3139217 -9.64411 -1.8141733 -4.548298 0.88653296 -3.9794703 -0.11928763 3.795504 10.181093 -0.22876143 3.7702365 6.1488223 0.19714077 2.4035397 -4.2151732 -2.506605 -1.5230782 -3.4565184 1.3692542 -4.367394 -3.4212184 7.763495 -2.2796638 4.1464005 8.473981 7.7007394 0.33531654 1.2986988 2.7958634 1.7775497 -8.101856 -2.0275693 -1.6443577 -3.1376646 -7.3858237 12.019551 8.09944 11.186294 -2.0937438 -1.0053169 1.2976633 9.006018 1.6714852 -4.6988735 -0.4489266 -4.5407853 13.169845 -5.078479 -1.124336 -2.3801215 2.0264394 -1.052287 -3.958464 5.068239 2.0190232 3.5959077 -5.1931443 -0.9350647 2.5906453 -8.933055 -9.6859665 -2.846287 3.257806 3.1797495 0.029955178 -3.1119804 -1.1428188 2.0802875 -4.4988003 -3.2600677 -8.677414 -6.7838006 5.129226 0.05676949 -1.1721556 3.4210994 4.2991753 9.756797 4.753508 -3.7031596 -0.63409483 -0.4281332 5.634523 -10.849689 11.025364 5.914967 -2.4136047 3.469739 8.077216 -0.9851313 -9.491711 3.79476 11.136344 2.4344087 0.4066025 0.5086309 8.907665 8.7921295 -0.494976 -1.5753869 -5.314314 4.050007 5.9782395 -12.441753 -4.795306 2.2509847 -4.894177 -6.859789 -0.9597052 -3.656469 -15.703019 5.75044 3.673723 -6.253981 3.802928 4.048717 1.5451772 -5.993835 -3.0738442 6.3771176 1.0703355 -7.1201677 4.559417 -1.2944595 9.744581 7.855238 -8.884859 -4.488806 -2.3355336 10.252486 3.1570334 1.1187627 -4.3123436 -3.9673278 6.121399 3.036818 -2.8362744 -1.2700342 1.8628237 0.024891669 -11.738696 -5.6781454 1.3580867 -0.57434803 -14.3192835 7.830269 1.8350413 1.4946864 5.2277117 5.630889 1.4682295 -2.4053645 2.9824557 -2.8625536 11.36102 -3.5403984 1.5178894 1.6978807 0.46791562 -5.924953 -1.4241892 6.463713 -0.79136795 1.3749887 4.797386 -7.006657 8.255813 -0.5285694 -1.6373928 6.486574 5.5623465 -4.442599 5.03304 0.2985525 -0.64651585 -0.5683258 -1.395397 1.5243582 1.5374979 -4.2981877 -5.109906 1.711516 -6.05866 1.695944 4.272472 -2.8317342 2.1039057 0.39371487 4.326455 7.6261306 5.39439 -7.38311 3.9536674 -1.3409873 -0.6659311 -3.988619 -3.6179504 -6.437853 -5.636793 -0.7285795 -3.0925 1.1547697 -1.353523 -2.9519083 1.3069878 0.34318197 -6.6554275 -3.333767 4.2874575 2.787183 -1.3711281 0.5362486 -2.2753558 -2.6847126 5.135505 3.2884767 2.2581573 -4.6461 0.49983448 -6.8863306 -5.0963645 1.7937088 -4.399499 3.4272215 3.9065223 3.2069912 1.9532908 -0.25406885 2.797 -6.887696 -0.5488886 9.579774 3.370613 -1.342476 2.9678092 11.692668 1.9929143 -3.8363044 -15.404071 2.0386498 -0.93621355 9.869684 3.754099 0.87325835 -3.4609947 2.3951137 6.149685 2.5156696 3.4067574 6.2486305 5.795163 -2.0080063 -0.66336846 -7.810156 5.3695045 2.185668 -1.0049795 6.791762	Rubrorotiorin is an azaphilone that is 6,6a-dihydro-8H-furo[2,3-h]isochromen-6,8(6aH)-dione substituted by an acetyl group at position 9, a chloro group a position 5, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 3 and a methyl group at position 6a. Isolated from Chaetomium cupreum, it exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an enone, a methyl ketone, an organic heterotricyclic compound and an organochlorine compound.
135440063	1.85798 20.283264 -7.7539406 2.3754003 3.9088714 -22.965147 -14.766432 9.733937 15.616713 6.0326567 10.951249 -18.05766 -8.802487 28.46306 5.3661857 -7.142212 5.633656 -1.7081754 -35.55477 11.031287 -11.95926 -13.91354 -29.02167 -5.8303194 -14.93878 3.8917098 -5.760285 9.2062435 6.522856 -12.047637 9.09055 -3.1543198 10.294625 15.019584 26.286858 -1.100858 1.9908265 9.712089 3.9256735 -14.451668 -10.202259 1.0990256 -0.11168441 -0.5768308 -12.629223 -2.3590744 7.9968343 1.6566652 -2.372725 9.170404 17.943974 -9.372216 10.206006 12.456461 10.948671 -3.8851447 -3.8675027 -2.516497 -11.979193 -4.1106663 4.583543 -7.23639 4.1491227 12.448399 -10.959252 -2.9794002 5.81052 12.619751 -0.9763688 -3.6664069 3.6815825 -1.7397294 -9.481394 -2.0459425 -0.6221122 3.14306 -12.959651 12.457046 9.328092 5.9163523 -8.223503 -14.309381 7.093442 12.582611 -7.2991657 -2.8494644 13.895427 2.2923388 7.5831423 -11.769651 -2.459836 -5.442518 3.3410583 -4.0582175 -12.927288 -2.6624546 6.534448 -5.660208 -1.7785397 -3.4680493 5.292077 0.4725102 -22.392609 -0.29779232 18.387888 2.6773534 10.2603 5.2854457 0.83378696 7.7431984 -8.933655 -0.30833465 1.5741324 -7.0090485 26.360483 -9.497199 -2.6786933 0.97476196 25.220932 16.016932 14.934096 -0.05744547 -26.505255 -5.870621 16.407703 -17.54111 28.104982 7.4552574 -7.515307 14.314191 -0.73337346 6.9138474 -19.755892 13.808585 35.630493 3.5618706 14.14186 -0.45925516 20.020039 22.11962 10.407917 -10.500958 13.675316 16.14377 17.339617 3.5476723 -7.0474277 25.27401 -23.886242 -5.1588993 13.42503 3.6475427 -26.594147 -1.4123288 -0.19049901 0.06387532 22.764233 10.060697 9.275927 -11.75675 -10.077792 -3.6165183 -21.304035 -4.899121 8.257187 -15.731421 34.007805 10.48762 -10.168929 -7.385975 1.2558233 -3.988826 15.925105 -13.522312 2.7597983 -1.8159136 10.16773 1.1528774 7.526964 12.230729 -9.933521 -0.53619313 -4.3340173 -5.74608 11.668518 -6.6691084 1.5333574 -7.792156 7.7857428 -11.232658 20.067984 -2.9329057 -5.9245787 2.1542335 -10.547072 8.024088 -2.4611995 -9.099522 2.9130569 -2.2051144 5.921627 -6.031423 6.01902 17.560345 10.260762 2.8796377 6.6263566 -13.334526 10.635553 6.091693 6.954552 5.5617785 -1.6432465 7.826062 1.0291109 14.246125 8.199799 9.304716 -1.6119375 -9.253832 -0.08955018 -31.508024 -8.688342 2.4344983 -8.129443 -13.745518 -5.5777917 -15.953827 4.6733527 -7.1564217 -4.3438926 3.920898 2.7066584 9.581919 -1.6435711 -0.011899104 10.838431 3.5601518 -2.5996988 -4.1647573 5.270487 -21.688652 -17.854343 -0.12915035 6.4177012 -3.6606636 10.908559 -6.5597563 -6.778429 -7.447139 19.334034 7.4711666 7.1849194 11.660816 5.04089 13.250922 4.0924535 -22.920967 -10.81586 -6.693836 -8.482226 -5.388892 -5.668608 7.7133465 -6.8240323 -6.3437114 3.059153 3.1366124 8.395325 3.3857625 2.4455798 5.121488 6.7256646 1.9528373 24.609644 4.526882 13.0858555 -1.6393204 -4.790582 4.497299 -0.09314611 -11.084604 -0.86501706 4.679489 8.225084 -14.127146 -15.516328 -11.3022 7.1612663 -4.6039133 3.440339 -4.068754 21.834118 -8.286433 3.5438032 -14.768123 -0.8067789 -5.333067 1.3289237 1.5752126	C-di-GMP is a cyclic purine dinucleotide that is the 3',5'-cyclic dimer of MP. It has a role as an immunomodulator and a signalling molecule. It is a guanyl ribonucleotide and a cyclic purine dinucleotide. It is a conjugate acid of a c-di-GMP(2-).
14889704	2.6327176 5.213007 -1.8837013 -7.158946 -2.0077727 -9.691683 -3.4161782 2.7854257 -3.4120116 2.1261709 3.6065903 -8.196814 -1.0593426 -2.715038 -3.0638113 -3.9153113 2.1486197 -0.7334489 -5.1705074 4.6739416 -5.8470645 -2.6728783 -5.814032 -5.8446655 -3.0091324 1.8693503 3.701676 5.9667215 -3.852753 -5.3951635 0.57978004 -1.1965078 0.19584501 7.1768293 4.8293457 1.2655625 -1.06055 2.4614065 1.3533864 6.861331 -4.4720526 0.43431377 1.2831912 0.3467203 -8.2582035 0.15426654 -0.4711612 0.9667262 -2.66294 3.8033648 4.16542 1.7002971 -0.7752194 2.6487045 2.5936866 1.259011 2.8512201 0.7071107 -2.181943 -2.750538 1.3713993 -4.2474546 4.1223507 4.6616592 -6.3904815 3.8269413 3.5617208 3.6955907 0.47518754 1.7735672 1.1885803 5.592748 -7.304353 -1.5386846 -2.701698 -2.5506928 -3.887412 1.7956378 2.228288 7.9596114 -7.442943 -5.3753967 -4.0507793 7.5933504 5.8221526 -5.7074065 0.04586919 3.058018 6.460557 -1.1180602 -1.4760695 0.048343405 -3.2269228 5.653891 -2.6958761 3.106887 -0.69211817 -1.4469754 -4.309825 1.1519564 2.6121042 -1.5830297 -5.512066 -2.6170454 0.8334967 -2.193019 -3.9516912 -2.3058152 -2.8778684 6.13844 -3.6699877 -2.6277406 -3.3739595 2.8687892 4.193983 -4.0834928 2.4634595 4.2070675 3.5928926 5.970701 1.5484517 -0.50673467 -3.845669 0.28550515 2.832406 -6.436286 10.210882 7.917769 0.01905236 2.3237193 8.284071 1.3137972 -7.677367 7.5775642 6.51387 -1.5750211 -0.4567639 1.4822965 10.512605 1.2542033 -0.92728615 -3.2836635 2.6098442 5.085477 7.116677 -7.809027 -3.8025577 7.256 -5.012113 0.88821715 1.1066707 -0.06979343 -2.9705067 0.85413766 -0.25182557 -0.3867093 5.982501 4.1250343 6.26348 -2.9118414 -9.2378845 -0.8767053 -5.0387654 -5.3713017 -1.1581113 -8.029644 12.07994 4.1891384 -4.563349 -1.2660093 -4.3298445 3.2469432 3.3137558 1.3531973 -0.5153339 -3.151591 6.895984 8.962905 -8.490252 -8.55016 5.2655416 -0.8206026 -5.2030964 2.5315642 5.343309 1.9329432 -2.0552368 0.6730886 2.7641244 5.908712 8.879641 5.4201207 3.7614694 -4.5900435 -4.536146 1.0720469 3.6361537 2.1958582 1.9186566 -0.0971322 -2.3617818 -2.7931855 1.792862 5.2084613 -0.16306587 -0.15525153 5.627219 3.8016107 2.9801686 6.358703 2.571299 -0.9672436 -0.9382489 -0.666523 4.0123105 3.0265307 -4.7842183 -3.194005 2.1387475 1.7680748 2.9958742 0.56449085 -4.910037 0.6193189 -7.3760834 -0.20161167 -3.7337184 0.9707706 -6.6722407 5.510801 -0.81463706 0.68201065 -6.5710297 -2.0870066 3.8202453 4.773096 4.8915 -0.35301322 -0.22621423 -0.7953937 1.7358267 0.073139206 -3.2313745 0.24533856 -1.7223338 -4.5574374 0.040443197 1.0065233 -4.8114743 1.1134125 8.731651 2.711916 -0.69239557 2.9036434 -1.9043417 4.3660913 5.8452697 -4.2095757 2.4025671 -2.349884 -0.9843381 -4.4608502 -1.5379459 0.69911265 1.2710032 0.18036133 2.2886086 3.3332283 6.564186 -1.870861 -3.1112196 0.44663647 2.6719873 4.283199 6.280903 -2.422477 -1.9183958 -1.60425 -4.7624145 -2.60354 -5.765326 -0.40560943 -0.46988028 0.051305264 4.00757 -2.6585968 -0.40703523 -0.17229246 2.8811598 -2.836742 8.80936 -2.970479 5.515488 -2.8733284 -2.76954 -8.237369 1.1734083 -0.74945855 3.3803864 4.102977	Ala-Gln-Pro is a tripeptide composed of L-alanine, L-glutamine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-glutamine and a L-proline.
119411	-0.8981487 2.40463 -1.8901057 -1.7048304 -3.8211322 -2.6888978 1.9161896 2.707175 -0.9427113 2.0118022 0.8309645 -4.0881743 1.3231132 -1.6609601 0.09498633 -4.0891066 2.4974265 -1.066575 -5.193151 3.2893732 -2.7748425 -3.3505952 -2.2382445 -5.3087273 -2.3558323 2.060252 0.5162923 3.1593885 -2.0532985 -6.159689 -3.2583072 -2.2224786 2.718624 6.167981 2.186231 2.898276 -0.26405004 4.684924 2.6649766 4.8177533 -3.401769 0.71964717 1.3640134 -1.5608531 -6.687366 1.3254851 0.90526545 0.94663906 -2.3998246 2.2837408 3.3171113 0.8719599 2.0744417 5.3138647 2.7428305 0.7866296 -0.061916728 -1.4054456 0.38363028 -1.9002335 0.80497694 -4.13305 1.999613 5.0601315 -3.1497064 1.6832185 2.1471353 0.26239544 2.736148 0.044704705 2.0145357 4.1175494 -3.697469 -0.13926792 -1.8686998 -2.1959455 -2.565182 2.0720346 0.60391533 2.3119082 -2.1622462 -4.2142887 -0.4997986 4.0631957 1.4202409 -1.819907 -1.5630538 2.5149674 3.5861206 -1.8133373 -0.8138826 1.3611908 1.982169 1.9497201 0.35715508 0.5442278 2.394707 -2.7775166 -1.0487759 -0.32497808 1.745642 -0.76439226 -3.6535902 -2.7212284 -2.5155418 0.5006779 -1.0434002 -0.13075507 -0.29889074 3.5125744 -1.0740964 1.3463923 -3.8441548 -1.2929957 -2.0803668 0.38769814 1.5491984 1.7899423 0.31563672 4.2668724 0.53219664 0.76570684 -3.311185 -1.1230718 -0.30779666 -3.139912 3.3521988 4.441961 -0.7664602 1.3291687 4.428679 -1.5449038 -3.6060185 1.2689097 3.7413547 -0.17793089 0.971927 0.8911467 10.506745 0.7830252 -1.4067392 1.8569281 0.47315407 4.65422 6.116181 -7.762643 -4.6278276 4.7950954 -2.9065318 2.2175872 1.5634282 -1.5859143 -5.9865165 1.2931149 -0.9026948 1.8717661 5.771098 5.2562284 5.973104 -1.9682826 -7.5853333 0.78443176 -2.0214849 -1.3137004 0.8046811 -4.9413786 7.7677865 4.0514183 -4.2559905 2.869528 1.2121891 1.4221735 2.2081482 1.6353188 -0.080638334 -0.27442366 7.2514596 3.480839 -3.0357738 -3.3678248 2.5831795 -2.4051428 -4.205074 2.1240947 3.775259 3.2239947 -4.2924457 1.388594 0.6478178 3.1294749 5.6523075 5.8933578 1.0287973 -1.7253004 -0.72814864 1.2185137 4.750637 3.1246052 2.766163 -1.3417008 -4.5231733 -0.10196646 2.425209 5.064197 -1.5448889 -2.8638911 1.469348 0.053294636 1.2219168 2.8473504 0.5875379 2.9756637 1.8462231 -3.9327402 6.757536 -1.2378019 -5.746909 -1.0468763 6.004929 1.6687808 0.29768354 2.2976098 -4.0745087 4.527235 -7.4689727 0.8243204 -1.5562658 3.709966 -3.0395856 1.901261 1.37361 1.6615944 -3.1773992 -2.3354826 0.20926096 1.3127009 3.9560828 1.2408664 -2.5793478 -0.50394976 0.546648 -1.5045981 -2.1538138 1.2882959 0.07159753 -4.318835 1.5470774 -0.88258815 -4.450705 -0.466115 5.5713816 -0.049434215 -0.39539966 1.6423057 0.5029443 -0.24489698 4.8708277 -2.6350596 -2.3875039 -3.9137926 0.8442186 -4.269806 -1.7521017 -0.30333418 -0.25570226 0.07454687 2.2890928 -3.2423728 3.231856 -3.749654 -3.9483485 2.2806034 4.6849723 3.5272098 2.4475245 2.128451 -2.340989 -0.640447 -1.5093365 -2.661027 -3.3369427 1.0289208 1.7179253 -1.6703116 4.0120506 -1.6405934 -1.1255499 0.5147307 3.6386662 0.994383 6.656687 -2.0839014 3.565514 -1.9928288 1.1173326 -3.7985063 2.048462 -0.17508224 4.991667 3.0422482	TCEP is a tertiary phosphine in which phosphane is substituted with three 2-carboxyethyl groups. It is a commonly used reducing agent. It has a role as a reducing agent. It is a tricarboxylic acid and a phosphine derivative.
25246411	-1.5217593 3.5795693 -1.38514 -4.214801 1.5163765 -7.4638886 -2.6489646 2.9576073 -6.186362 4.606286 3.1509192 -6.122532 2.1836715 -0.68456745 1.6131473 -3.585251 0.28015816 -0.6127836 -8.242479 5.3189707 -5.9202476 -3.6135721 -2.8490558 -8.948244 0.062377088 2.8003225 2.1398487 4.7294636 -4.7129164 -6.921769 -3.811383 -2.0962067 2.0351894 4.54869 0.5565619 5.1936073 -0.86547613 5.60801 1.0057532 6.873769 -3.99108 0.16883694 1.164274 1.6060436 -7.3106065 -1.48368 3.8211565 -1.4302729 -3.267225 4.1318903 5.9451027 1.97882 3.030619 4.2191553 2.4926503 -1.6208485 0.30355307 -1.6646014 -2.0232139 -1.7537634 -0.21324003 -4.5654974 3.0799294 4.784271 -3.5242867 3.4148228 -0.22865346 0.5033415 -2.5244663 3.1800618 1.9317248 4.8292594 -5.0369177 0.86325914 -2.565199 -1.3378246 -4.2526007 0.62698644 0.9566498 5.230944 -2.7137408 -4.2348056 -0.49356893 3.8914623 1.0944939 -2.8453834 0.35699728 1.4518439 3.8291035 -0.49071604 -1.2537603 -0.9173052 -0.21545602 4.3036866 0.30758095 -0.37289286 -0.17289887 -2.3815365 -4.3389535 0.7570828 0.4785257 1.5118406 -4.0062323 -3.3922346 1.4466766 -1.2522998 -0.37485337 -1.4042773 0.54724234 3.527478 -3.6322887 -3.235212 -7.0437202 -0.92641175 1.4360476 -3.269547 3.8417187 2.233235 0.8502271 5.50025 1.5725248 -1.0937495 -4.4266005 -1.6279534 5.3558474 -5.4931912 5.8866744 6.4205446 -0.08685124 1.7075394 7.763341 0.3387684 -4.0368376 4.782697 3.9734573 -0.93298703 -3.412922 -2.9156063 6.478411 1.7008284 -2.2018647 -0.31849435 1.890003 6.120626 11.7448015 -7.451906 -1.8369323 3.850261 -6.66171 2.6121144 6.6366606 -4.2088447 -6.654347 1.8087524 -1.5919886 0.8901083 4.1901107 3.3951771 4.79729 -5.2325263 -7.048334 0.19947772 -3.4619973 -4.0467024 3.843347 -4.484686 10.594382 3.9210591 -2.8941271 -1.3585242 -2.4812026 1.4905927 4.996521 0.36244056 2.2216554 -2.3927097 10.225448 3.8110795 -7.7904606 -6.4226203 8.190734 -1.377817 -4.944393 -0.42307597 5.8336964 3.8703165 -6.0199137 -0.88655907 1.5059755 2.6176667 7.739706 2.3155794 1.3891532 -4.124781 -6.1925364 1.5390272 2.4459212 2.4616008 1.9426805 -2.8417296 -4.8284807 -7.9737825 2.0710332 2.9957576 -0.40913105 -1.2494067 2.7670887 -0.83640426 5.706219 2.5493922 -0.2548175 4.9325085 2.1795552 -0.5085393 4.847047 2.9625452 -6.545199 0.3561841 2.660223 -2.125035 0.09018539 0.16589789 -3.9750206 1.6810523 -10.09781 2.1294644 1.3604283 0.4712252 -4.0715423 1.2353214 1.2263486 5.757915 -2.489448 -3.24904 -0.5716545 1.0754275 1.4846035 -0.94715714 -0.54076177 -1.1350329 3.4371526 -2.498225 -1.0604647 -0.41506073 -0.05732736 -4.14847 1.8567687 -3.103233 -4.7121825 3.4867792 5.690545 5.6588106 -0.18788883 0.2472098 -3.7988422 1.1058404 7.2287087 -6.18359 0.3184779 -3.5410075 0.5510731 -6.28418 -4.71428 -1.1045254 -2.5648272 -0.50650406 3.067469 3.2357407 5.0364537 0.74443257 -2.489067 -0.5134581 4.604361 8.82241 7.827356 -3.6684349 -0.3030215 2.0868647 -1.8849258 -2.61717 -6.8850827 -3.673104 -2.8063095 3.2350035 6.2600036 -1.662324 4.251938 1.1112336 5.838367 -1.001027 8.282464 -1.2796229 5.3464274 -2.1333797 0.8986209 -5.680686 2.86734 2.3299298 4.7325907 3.2440143	S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by an N-hydroxy-2-phenylethanimidoyl group. It is a N-hydroxyimidothioate, a S-conjugate and a dipeptide. It derives from a L-cysteinylglycine. It is a tautomer of a S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine zwitterion.
6454982	-1.7360573 3.891434 -1.3907726 -3.0206015 -0.165045 -6.081558 -3.2843766 2.0397716 -4.4214163 1.7508276 3.0155277 -3.6357276 0.5835498 -1.0320892 0.37692714 -2.4111025 0.17848393 -0.40647137 -5.3650007 2.9995387 -3.374414 -1.4933604 -0.11620704 -4.098055 -0.2151535 -0.46801126 0.6019696 2.4804838 -1.5676719 -4.3034825 -1.3635614 -2.1541681 1.4208776 3.142954 0.04025307 3.062406 0.3823569 1.6795807 0.7417595 3.5429604 -3.4763083 2.2739503 0.686692 -1.028162 -4.284545 -1.3063585 2.3327723 -0.370318 -2.3744555 2.3970203 4.1811266 1.5945557 0.46296984 1.4023161 -0.18130855 -0.029155865 -0.1541592 -1.2832412 -2.4297833 -0.88843846 0.22147924 -0.31077695 1.9957826 1.4977094 -2.6932027 3.5394394 1.0614145 1.0236907 -0.83023965 1.6527447 0.85125154 4.630443 -3.8533862 -0.020920642 -2.2635007 -1.165216 -2.6085649 1.434325 1.2829908 5.3578944 -1.3582824 -3.190224 -1.0744252 2.4040563 0.32799846 -2.8974154 0.0025112927 0.22565229 3.7129953 1.0763013 -1.0783836 -3.061353 -1.392442 3.8377576 -0.61212873 0.78657436 -0.4917039 -1.3038955 -5.003518 -0.4402654 0.52093947 -0.62721705 -3.075518 -2.739657 1.7149895 -1.1434448 -1.1686966 -1.7395344 -0.15455753 1.4445821 -1.1916065 -3.9942987 -3.6854186 -0.3009813 2.857971 -2.4028878 3.2309282 2.3589506 -0.028755069 3.011908 -0.4661991 -0.9439256 -3.24688 -1.1748406 3.488791 -3.5127268 4.2164235 4.9133883 0.4098042 -0.2569785 4.5656533 0.9550914 -4.706453 3.3304 3.1542616 0.2785811 -2.8938935 -2.680742 3.3084927 0.8604466 -0.8566538 -1.1148772 0.8515277 3.013208 7.597356 -4.7707872 -1.3235937 2.2426555 -3.4973404 0.8909932 4.380734 -3.215489 -5.122713 1.2704054 0.24006441 0.17297107 3.4952004 -0.14091569 1.7653581 -4.2928505 -3.0720408 -1.22437 -1.8434243 -2.440374 1.5833911 -3.0327005 8.412915 2.62214 -2.7264295 -2.3994565 -1.9652215 -0.19274718 3.9933214 0.47365597 2.1186962 -3.0297828 4.9451423 2.2684844 -5.2400274 -3.9945114 4.942132 -1.278783 -3.8861418 1.0008677 2.8309941 1.966414 -4.4564195 0.77823126 0.5474591 1.0534424 5.9438663 0.42574757 1.0938677 -2.891261 -3.9207616 -0.33728135 3.8925972 1.4654262 0.4812876 -0.9385046 -2.3382032 -4.7874856 0.9829203 3.2343817 -0.2268084 -0.8925688 2.4919364 0.514618 3.8240924 2.8871126 0.90008634 3.1152365 0.31240016 0.47064817 4.003461 1.3164141 -4.1929317 0.6562968 1.5305556 -0.9126635 1.4710925 -2.2403278 -3.9739156 -0.29037923 -6.0525546 1.0892061 1.2758904 -0.08663413 -2.8081694 1.1579548 0.57108253 4.694928 -1.9597735 -0.6236632 -0.5161016 1.429459 -0.16716744 -0.42084536 -0.27450213 -0.8277273 1.1126802 -0.7356919 -1.8603207 0.21641877 -0.7324187 -3.389724 0.9397382 -0.49973446 -3.491903 1.7767255 3.4314873 3.5972261 0.46102777 1.0122696 -2.648697 1.3979219 3.4840353 -2.535855 1.2591323 -2.360531 -0.7794965 -2.8472214 -2.3781552 0.58915377 -2.0049543 -0.9481873 -0.049710043 2.3993995 2.2734108 0.2510857 -0.44623786 -0.5638978 1.7979321 4.288903 5.1654844 -2.3761394 0.4827004 1.8930669 -1.4091564 -0.37542468 -4.3155994 -3.6203716 -1.2269287 2.7173004 2.9446654 -1.342925 2.5215416 0.16653146 2.2237523 -1.5650606 4.4468513 -1.4766707 3.101506 -2.4176388 -0.03315863 -3.5340488 0.71858764 0.41462892 2.0734675 2.875458	N-carbamoyl-D-phenylglycine is a member of the class of ureas that is N-carbamoylglycine in which the pro-R hydrogen has been replaced by a phenyl group. It is a member of ureas and a monocarboxylic acid. It derives from a D-alpha-phenylglycine and a N-carbamoylglycine. It is a conjugate acid of a N-carbamoyl-D-phenylglycine(1-).
1926906	-0.813095 7.214445 -2.0684748 -4.160564 4.008093 -4.3497643 -9.848904 4.814919 -8.001019 6.6734886 7.614549 -8.527532 2.3343182 6.4824014 3.187826 -4.4549956 0.9269968 2.334508 -10.5542965 2.9016523 -6.224098 -0.91509694 0.5948666 -9.184964 -1.2447491 2.5251245 -2.702578 6.6532187 -2.7429044 -6.888009 0.23780984 0.005703427 0.58219886 6.1695004 2.2651129 4.240559 0.902159 6.835363 1.8204744 -0.09830691 -1.8189726 -0.7733835 0.5414409 -3.5604742 -4.812384 -1.3305078 7.0872087 -4.128634 0.23630074 3.4132473 6.8231587 0.53726465 5.390854 5.3986983 -1.1673688 -2.8078372 -0.67021424 -5.7755866 -5.9737005 -1.3195572 -2.2183578 -3.3295648 1.2937394 6.6525755 0.8132934 1.0282258 -2.6300294 -1.8743502 -1.6426253 2.7463748 -1.7419962 -0.40355465 -5.5443225 1.6794641 -3.0809863 1.9025905 -2.368869 7.338068 6.635515 4.7714148 1.0674473 -2.053173 2.983154 1.6903151 -3.1035416 0.9370612 3.7859852 -0.24133204 9.205569 -3.769005 -1.8546495 -4.4106617 -0.014114253 -1.3090951 0.86497676 1.6176099 -1.3599199 0.31300047 -0.33082452 2.304904 -3.1201015 -2.9190912 -5.172338 -2.1895738 0.20543551 3.1675096 2.315117 -2.320946 -0.0009650439 5.3204737 -5.334911 -2.7096214 -8.6904 -6.633218 7.126264 -4.0970926 3.2510772 5.801601 3.261423 8.369792 6.422522 -1.1006818 -7.7547865 -1.3116269 10.405516 -9.199031 9.499929 7.3319674 2.2915459 4.340642 9.324808 -1.137919 -10.209302 3.2087793 9.930532 3.4155862 -0.7601181 -5.2331448 4.9460087 4.5792236 -5.1797543 0.7012818 -1.1944009 4.634973 8.464892 -8.391966 -2.2728245 3.4672856 -9.625999 3.3211527 9.566971 -4.6163654 -13.920731 2.7515945 -4.201683 -2.7409136 4.0145035 1.8597798 5.5978384 -9.1345215 -1.4542235 -0.55032086 -8.16821 -4.3244586 6.8116593 -3.0846882 10.825197 5.9719706 -2.2357912 1.3710011 1.7333815 -1.2162089 6.3439546 0.8095704 2.9770982 -4.366035 6.3000836 -0.0038229078 -8.53391 -2.969721 6.2784696 -0.2269145 -4.7785954 -0.75609016 7.6123095 0.35090765 -6.4504414 5.3394103 -1.9409293 0.5474015 10.238571 1.0191951 -3.8126628 -1.4066565 -2.7809803 -3.3415 1.1161344 0.6580597 0.010802064 -0.837315 3.7116325 -10.172122 0.9738773 2.9628391 0.3813622 2.246255 0.6201563 -0.14303464 7.26019 3.7265913 -3.6843553 9.684415 8.371008 3.4928296 6.054 3.984034 -3.714765 3.1813045 -1.0426672 -3.6098049 0.5207717 -12.293293 -7.3914766 -1.6124743 -11.85453 1.2765125 6.6245546 -5.5903664 2.4600651 -3.5007792 -0.06864628 7.865213 1.173173 -5.337913 -1.1441659 4.492129 0.6270253 -0.093364954 2.321416 1.3018416 0.19543873 -6.568835 -2.917516 -0.12031523 -0.18608084 -1.4854503 7.335435 0.38278562 -5.6424894 3.5578537 3.9846408 2.5134084 5.795951 0.04020673 -3.0248308 -0.9359718 5.6064816 -6.2822485 -1.9320344 -8.251326 0.9154922 -1.6670986 -7.4176536 4.58671 -3.1173615 1.6954947 -3.6291838 -1.7803776 4.226996 6.1435223 0.6186336 -1.8313792 4.2934904 7.2853436 12.584124 -2.9397578 2.5399206 1.9924867 2.8230417 -2.4187787 -5.743949 -8.455174 -3.0982084 6.072547 4.7168646 0.30284292 7.4490137 -4.134382 2.8904045 -0.95062405 3.350644 3.626255 6.966339 -3.1186182 3.9544446 -6.3742075 3.1901164 3.4690132 0.8507923 3.3767726	N,N-dibutyl-2-(pyridin-4-yl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and dibutylnitrilo groups, respectively. It is a member of quinazolines, a tertiary amino compound and a member of pyridines.
70698340	-0.036589455 40.56065 8.979409 -3.478117 -5.1904926 -64.68971 3.740754 4.5065484 31.516846 12.887176 4.8571706 -17.002192 -29.13342 22.898333 9.601747 -2.3193045 18.646273 -15.789936 -78.72106 43.77803 -24.33846 -49.740696 -40.255733 -16.663288 -30.62932 12.608381 7.0831537 24.090542 2.3063605 -17.577608 8.580302 -9.371194 6.1509023 29.639675 54.808945 1.9953074 -12.259485 35.28668 -2.9138737 -3.3283837 -38.296753 17.687263 -2.5775125 -4.5150023 -18.134912 -1.5338211 -2.690528 18.155214 -12.435695 54.172264 27.65919 -9.396608 26.31281 7.37246 39.25374 5.2667284 -7.540782 31.383703 -16.590248 -12.4627075 15.995692 -27.188261 9.584809 38.15526 -17.875349 -3.9983814 17.493221 12.253135 3.588681 -17.10312 -0.18201342 19.176102 -35.535408 13.266164 4.051507 -11.303525 -45.77028 38.897366 -0.05141902 14.964514 -27.850931 -24.457628 -10.67086 8.547446 14.774664 -12.18396 31.11255 11.581434 32.97781 -10.849178 -2.6204755 -7.5228324 -2.1272812 6.8420286 -7.597099 -2.9571621 28.993723 1.0860304 0.10263698 -10.440973 35.67687 -0.19062394 -42.88678 -8.303745 24.087797 7.294585 -3.6029832 7.863152 6.8137455 19.342083 -23.818289 9.507563 7.9831123 -3.9280882 49.588463 -25.728678 -17.181602 12.053846 33.389782 21.496923 24.799711 12.441196 -52.144104 -8.344865 19.309153 -54.065086 46.667294 33.09045 -36.352997 24.751772 4.1232047 14.648866 -42.81274 46.79395 73.45372 6.781684 20.9614 -6.693042 52.671764 38.50445 -19.78869 -1.4464046 9.261415 17.762848 66.76526 -33.027172 -22.92096 53.871803 -35.572178 9.143541 26.678036 16.815876 -36.40936 7.145754 0.68759537 26.233114 62.2262 38.899548 55.22427 -16.959393 -47.83377 -0.9437605 -32.77997 -0.6899175 12.998373 -12.243197 88.017815 14.746507 -32.041237 -0.28424737 24.659569 32.12421 29.17812 -14.885574 -11.625639 5.3859997 51.25398 38.787125 -7.2107544 -3.022176 -31.396418 -0.06903031 -33.758175 3.010918 14.54643 -3.8279798 13.421598 -21.487692 16.725216 -2.8824449 23.898958 23.590189 12.2103615 13.020078 2.265927 26.324594 16.251228 3.5227065 2.456377 2.1507165 -3.8629055 -2.6537256 25.564957 39.443115 24.954933 -0.60712165 -4.035501 -2.7331336 3.7275074 29.161844 14.7015705 -4.437831 -24.987581 -8.524239 -9.731845 21.81703 -8.28462 3.6421812 24.374279 -14.485549 -9.4277525 -7.7725616 -1.5259736 36.68096 -22.46221 -33.0702 -30.489616 13.7193775 6.9075327 14.4882345 3.4650702 14.3421545 6.2882686 4.2203665 -2.6423717 -2.205183 36.010628 -0.013807625 -42.210495 -26.08708 -6.5085382 -5.6011066 -4.563999 -3.7612107 33.214657 -0.48477083 -5.0929613 -20.842953 -5.707618 -6.9033446 16.64461 10.103224 -16.388138 19.747467 19.130123 24.690248 1.4728501 -48.698498 -15.544318 14.499469 -24.714539 -18.158884 10.190215 -1.7282076 13.104597 -16.288107 25.798033 8.573079 25.464283 -12.741982 3.6763728 10.6436 -1.3792804 -9.059409 50.217213 46.919994 -6.78039 -28.262312 14.384962 16.863316 8.68132 -11.887191 0.8685798 2.159095 28.150692 -30.611406 -18.871254 -10.199026 32.263058 2.761842 14.754201 -31.222616 56.056156 -10.558559 7.3975315 -47.521328 -12.771838 -11.921919 27.935091 18.799805	Alpha-D-Glc-(1->3)-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P is an amino octasaccharide made up from one alpha-D-glucose residue, two monophosphorylated L-alpha-D-Hep residues, two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is an amino octasaccharide, a glucosamine oligosaccharide and an oligosaccharide phosphate.
11699925	-3.0383496 6.3745623 -3.304776 -5.0820847 1.2935926 -18.184137 -5.695291 2.335273 1.4498241 3.5236917 12.128138 -13.81594 0.72086996 21.031456 15.531719 5.0883946 13.260256 -0.8587351 -24.5608 10.409287 -6.436447 -15.951043 0.6076231 -10.973621 2.0878272 2.273356 2.5163805 17.76 -2.273114 -1.0985316 1.8368374 -4.2956014 9.640804 10.6437235 4.8998747 2.8835592 1.8890148 4.466561 -0.22002196 -7.4162917 -7.6781135 2.5266333 -0.3896158 -12.35286 5.751594 -6.3013716 14.127769 -7.3309383 5.355249 19.891129 10.861156 -1.4869344 8.203615 5.10449 0.20072979 8.136406 -17.256077 -2.0991218 -4.6967816 -3.6498353 -4.8808055 -7.1839185 -4.0466366 5.7769055 -0.44984877 -8.0269 5.034817 6.5838947 -3.8362327 6.2627273 7.8088155 -1.5823649 -1.1228827 2.1267967 -1.9728143 -12.030852 -15.613545 22.068287 16.602242 10.220469 2.9909222 -8.717543 -1.845777 -1.6681556 3.4692924 -5.1321573 -0.6936695 -7.3780017 20.457884 -7.4817305 0.08516072 -12.000415 -2.4078782 0.3563419 2.4334073 4.3207126 4.527535 3.784836 -9.595663 -2.120661 6.2429814 -17.151623 -18.494787 -2.4862802 14.879666 4.0867486 -4.4070497 -5.2909184 5.075217 -6.191681 -10.086928 -1.719237 -0.5976802 -0.543376 17.77581 -11.973276 0.28920892 -5.047262 6.540026 14.181944 9.727954 1.6847261 -12.206703 -6.1260242 16.292673 -16.255518 10.881135 10.724175 -13.357103 6.621111 1.3537672 3.2771063 -17.556576 -1.2120286 24.460468 13.332336 -1.845264 -6.860289 10.217605 16.122137 -7.8942747 -3.7925475 -1.2944272 9.218651 20.268217 -13.623565 -4.285578 2.8045537 -15.846616 3.4711547 15.940782 -3.8024945 -29.229982 6.7663784 -6.932364 6.735756 17.685413 3.0543394 -1.587757 -15.817296 -9.7547455 1.6801796 -1.1245108 -6.8077335 12.829523 -5.2420244 26.568403 9.28248 -6.092035 -12.956776 -3.017883 6.398517 14.5483 -5.012567 2.1715164 -1.1435591 6.455339 5.012052 -6.37165 11.464125 3.8766048 -4.3057027 -21.756605 -7.918167 7.5771403 -6.8359 -6.345554 0.5561728 0.07426329 5.171582 7.04947 0.8736806 2.812039 3.5180335 -14.825321 2.3313708 9.684426 -6.375256 -2.523253 -1.9886168 7.579613 -15.854053 7.4483066 8.724909 -0.52932626 -4.2281466 -3.9618733 -4.695873 8.660031 5.6798353 -1.1356109 10.216307 -2.7851439 -6.680344 4.13912 3.147911 -0.639502 6.504553 -0.26538074 -9.264284 6.319974 -16.148409 -7.9361405 1.0947053 -11.011023 -8.607977 6.903501 -4.418061 2.1783977 -8.374169 12.897818 13.610303 7.0419154 -0.36350128 -8.753102 -0.16064778 -4.2113614 3.1593251 -2.102138 -10.241301 -0.123578735 -12.434834 -11.2661915 0.9789191 7.1709423 -1.9141794 1.1308795 -2.2137175 -1.6016437 1.38963 4.0726914 16.204948 1.5260696 7.357345 -3.8838465 0.7297066 4.4561124 -16.604876 -0.98590577 -5.246231 -2.8671734 -10.6495 -7.666169 4.7054887 -15.825862 0.51344967 2.4023402 2.6559274 3.728277 10.239144 6.5704956 -6.1044035 -1.3627896 19.214949 16.163122 -1.9242991 8.844792 9.163097 5.958498 0.25852117 -18.950703 -10.99522 -8.630219 10.232666 14.312342 -14.876493 1.5474125 -2.821408 16.787743 4.718268 -0.81523085 -1.6002216 16.445171 -1.0728261 3.0779748 -13.624643 8.729572 -10.912216 7.036191 6.977406	(+)-catechin-(4alpha->8)-(-)-epigallocatechin is a proanthocyanidin consisting of (+)-catechin and (-)-epigallocatechin units joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-catechin and a (-)-epigallocatechin.
22873461	3.2563593 15.455787 -0.01664044 1.4734598 4.0462465 -17.421766 1.781001 10.17079 11.126969 2.4486525 6.7932334 -9.796853 -2.7593791 14.61701 2.4449747 -3.679523 5.1435575 -0.16615492 -23.643177 11.83835 -10.818849 -10.805883 -12.479286 -4.528234 -11.657149 0.07280156 -1.9166573 8.88719 -2.6074011 -7.5674458 -0.32181862 1.1520926 4.556214 7.9616218 15.911624 3.4220376 2.7850955 8.110774 0.22529562 -4.5484047 -5.403653 4.5819383 -5.149952 -7.580486 -10.309991 1.5026534 4.999129 1.4739693 1.6448462 3.6782746 13.320548 -4.2588625 5.566183 7.817616 11.180529 -6.3871217 -1.9527062 -4.079794 -10.00443 -5.8034472 1.0488405 -3.7965794 6.5410132 9.465343 -5.1998973 2.071417 1.7761716 3.7790036 4.8129787 -0.6401489 2.3254228 4.0309143 -13.316212 4.4371405 0.38657013 0.09603071 -12.89539 10.592323 3.5624902 5.0614376 -3.7647293 -7.875534 0.8944225 3.856732 -3.1542432 -0.3266627 11.849047 4.529851 9.111931 -8.218326 -3.7777019 -1.5623599 5.198046 0.42853728 -5.8126163 1.4972848 9.953251 -2.418471 4.734078 -0.5795197 5.819867 4.1210346 -12.95532 -1.3506318 3.8845956 -1.9633931 5.4375377 -0.77382076 2.4564548 12.381667 -9.375398 -3.3348143 -3.4868503 -1.7334268 12.898374 -2.1688082 -1.5076455 -1.6959549 10.775109 6.6142983 11.424279 0.52811164 -21.85729 -1.5955313 8.262221 -14.164559 19.74582 8.621318 -1.5584872 13.368882 6.440243 2.8676107 -14.858747 12.713703 23.404701 1.7668995 11.720719 1.2631394 15.703758 15.115598 0.76611334 -4.0232525 1.0552167 9.359385 19.286427 -7.6681128 -3.300985 19.23617 -13.953829 2.3815913 11.716607 3.7949512 -23.343813 -0.118891165 -2.6139557 4.443075 16.743362 12.604488 12.505494 -8.223894 -8.456137 1.4359242 -19.99675 -2.7791262 5.2260838 -10.18247 24.192924 6.303056 -9.670988 -3.653252 5.680023 6.729842 10.394636 -6.6269937 -0.622859 -4.164959 14.970486 5.2147117 5.889799 4.597665 -4.4987173 -0.048283875 -4.2745767 -2.2860074 8.754248 -4.5942345 1.70585 -3.528462 1.0844207 -6.6112647 10.407193 7.7049947 3.5415096 -2.934768 -3.9438407 6.7633557 3.099986 -5.7031035 -6.434058 -0.70765406 -4.846322 -7.3698845 8.735487 11.643307 6.2402472 6.036205 0.020236753 -4.5752053 7.007643 9.743418 5.019491 2.1399882 -2.6935675 4.894457 -0.53216815 6.7033887 0.0937963 5.6981916 6.8993297 -2.3672726 -5.511078 -11.5008955 -4.647073 3.1094716 -7.9894304 -9.78137 -5.206075 -3.533148 3.4040914 -4.815839 -0.26424223 6.745951 -0.11947816 0.34545675 -4.29134 -1.7247286 11.5025425 -2.520003 -3.2605546 -4.444439 2.337359 -5.5181613 -3.5941713 -3.2837982 8.757141 -2.3737764 1.8814242 -5.116828 0.039028678 -1.4266632 7.5715256 4.6259637 2.9552555 1.7275659 1.2867407 7.880395 -1.4159725 -14.739741 -4.834852 -0.089058384 -3.560497 -4.2316356 -4.7889314 0.68336725 1.6853472 -3.1765897 4.077018 0.4676025 3.1265724 -1.976196 2.6785738 4.6344304 5.5202394 -6.399751 14.300072 7.94628 1.0651764 -10.05756 1.55792 1.9657078 3.1342983 -8.2611475 -7.272967 0.96277654 6.9640512 -10.101449 -1.5327029 -6.093094 6.6931067 -2.584294 2.7057478 -5.2474747 11.552139 -6.402845 2.7477438 -7.3276696 -6.395285 2.270806 3.0949907 5.909419	Ethyl-XTP is an organic triphosphate formed by condensation between the gamma-phospho group of xanthosine 5'-triphosphate and ethanol. It derives from an ethanol and a XTP.
448875	5.568448 20.974413 5.2568665 -5.8369417 8.220203 -24.544289 -2.5823264 15.023145 4.9196033 14.113635 15.058334 -14.618205 -0.48059234 8.647272 6.0213323 -8.387956 7.601405 -1.6508988 -33.649185 15.09609 -19.955296 -17.849957 -19.911278 -18.141436 -15.989521 8.447045 4.405937 18.842777 -7.9704657 -15.267219 -0.9054263 -0.5077272 3.5878134 17.479424 19.58175 8.151472 2.153475 20.654896 0.7809746 4.179228 -12.6721325 0.24351892 -3.966615 -6.8415647 -20.321606 -0.7894495 7.9990544 0.2217497 -2.1185145 10.608126 20.91156 -0.4948917 12.8787155 12.222335 19.30769 -6.084235 3.7653394 -0.9771394 -8.005558 -13.668649 3.3146882 -14.255555 11.793904 19.377485 -5.2789674 -0.5627308 5.122515 1.6422255 4.199686 4.916662 0.27370706 7.3181577 -21.454426 9.142772 -0.8755496 2.984647 -17.98081 9.533225 4.5367436 5.603446 -9.125061 -8.777018 -0.8256551 10.151748 2.3537443 -2.9705567 11.901065 6.8176746 16.607172 -10.759029 -4.9158034 -0.4637976 8.107929 4.7298937 -6.1398654 -1.4108298 14.6687975 -3.3676245 7.2220592 3.837267 10.285632 10.496693 -11.448116 -1.0103576 -2.1393661 -2.3412323 2.3957431 0.750972 6.8850784 23.400967 -17.658484 -4.3602433 -13.381969 -2.875334 12.402023 -3.3651085 -2.8342807 2.158841 13.941423 14.2418375 16.98874 -0.2344929 -25.737196 -0.7020803 11.5233555 -22.095215 30.151785 14.61787 -3.8900907 21.389484 14.363187 0.92521715 -18.231941 21.541033 27.266926 0.74592334 7.457483 1.4889046 28.385319 17.55092 -1.5857158 -4.8856955 4.33753 17.602621 29.19354 -23.196308 -7.6024694 27.728958 -24.839539 5.023275 16.432299 0.70097756 -24.012745 4.6295333 -8.744579 5.8235726 19.609333 21.771017 25.418055 -13.440904 -16.224525 1.1826191 -23.128458 -10.82124 8.946312 -11.455691 31.421062 13.540119 -16.710775 -1.5260143 6.6227174 12.203703 12.867887 -6.071367 1.5856973 -6.6532507 26.588053 10.076794 -3.2887485 -4.895496 1.8043531 -2.9570413 -6.7254686 -1.9139383 16.43253 2.9309018 -2.4665456 -5.2961717 3.38509 -1.3070003 16.13154 12.310671 3.2142925 -5.6081834 -5.610804 7.880132 2.249417 -2.618096 -1.5341015 -2.4972155 -9.28309 -11.779456 12.330499 17.036959 1.9522667 3.0740757 2.6807842 -3.8836744 11.829543 12.924046 3.4797015 4.631098 1.6018577 2.697466 2.389788 13.245747 -7.6313505 8.57563 13.575224 -1.2913915 -4.0939336 -7.5691595 -8.719444 9.1999855 -19.420996 -9.746117 -6.1099567 1.451877 0.63123685 -1.8493279 0.5281615 12.954915 -8.095384 -6.306928 -1.1947062 2.9016795 19.266205 -3.6537514 -3.7781272 -4.7418137 6.9612017 0.45870987 -0.56392753 -5.570943 12.000067 -2.9505847 3.0691037 -10.258884 -4.9790874 -1.4610121 15.655949 7.664271 5.0988836 0.405177 -2.3781137 7.7765355 5.9294868 -22.195456 -6.441489 -3.755095 -2.3234963 -10.375754 -6.4680557 -3.976024 7.6421795 -3.7129388 10.356443 2.2029288 11.112134 -6.506803 -0.62587166 5.0528007 14.686764 -0.6784671 23.256178 6.304005 -4.2039866 -14.208446 0.6804272 0.72934556 1.2479044 -7.2370515 -8.423356 1.0597659 13.460211 -9.049262 0.8499358 -6.397105 10.153765 -4.9033823 16.58589 -3.6899612 15.878337 -6.2386155 3.872839 -18.940016 -1.8880837 8.458948 7.375048 7.7776694	3-thiaoctanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (pentylsulfanyl)acetic acid. It derives from an octanoyl-CoA and a 2-(pentylsulfanyl)acetic acid.
9087	-0.013805941 1.8651446 -0.8449491 -2.1033847 -1.377486 -3.3993466 -0.65817755 1.8552197 -2.4016607 1.993125 2.513467 -4.5606594 1.794866 -1.6581086 -1.1831868 -2.608528 0.30339321 -0.099945664 -5.350834 2.8180704 -1.9642028 -2.0260122 -1.9635248 -3.6550326 -1.6259079 1.0804473 0.63445437 2.0214193 -3.030311 -3.5260215 -1.0922672 -1.6499496 1.4487846 3.5005167 2.758851 1.5647054 -1.0916388 3.7446203 2.098418 4.05482 -0.7108918 -0.04224132 -1.4738362 -0.4538512 -4.173428 0.49199027 -0.9531851 0.13043027 -3.607287 1.4317986 3.0136232 0.21213782 0.18456163 2.3913984 2.3865612 0.1575781 -0.8493641 -0.27212757 -0.078966424 -1.543103 -0.5132458 -3.0570939 2.1185994 4.2225885 -2.2098923 3.0853298 1.4945195 1.2989106 0.99929637 0.46131617 1.644932 3.2633529 -4.036901 0.35426572 -2.3072677 -0.9554779 -2.6093652 0.7766747 0.5347671 3.73762 -3.6304514 -1.8985912 -1.1090659 3.2304182 1.4199547 -2.8291295 -0.79610324 2.389147 2.8516169 0.252101 -0.39258707 0.9043517 -0.030453287 2.3828514 -1.2654542 0.24329904 1.1008468 -2.141122 -1.721569 0.5047803 2.6311002 1.2367384 -2.1194882 -2.1044211 -1.3026793 -0.38425848 0.14347574 -0.58666193 0.2265872 2.181888 -1.2814443 0.010041688 -3.4973662 -0.223796 -0.0017473418 0.02001606 0.81188196 1.272404 1.3513776 3.0121677 1.379996 -0.29421192 -1.8993193 -1.0768214 0.6640215 -2.988368 4.259035 4.237985 -0.5317475 0.63738406 3.8126812 -0.9148431 -1.70422 1.9631987 2.2070951 -1.3983568 -0.7668318 -0.18809406 5.917033 -0.5983485 -0.8975706 0.9596499 1.7435828 2.7032354 5.147852 -5.6071754 -2.3841596 3.289303 -1.9581162 1.1709355 0.2922292 -0.5528543 -3.1792111 0.8868036 0.59377193 1.8944219 2.9386907 3.130859 3.3076017 -0.061215326 -4.2747674 1.0996121 0.23845352 -1.7619383 1.8733592 -2.698316 5.1692667 2.9823847 -2.0446234 0.30491957 -0.73293465 2.4581332 0.8094141 -0.07893469 -0.0843654 -0.80349654 6.8098392 2.2540498 -3.4519565 -5.7527328 2.6546383 -1.5948277 -3.8007035 -0.4422928 3.4821744 2.3567088 -3.6693552 -0.9336089 2.3427408 2.0703435 4.075779 4.186123 1.2295903 -2.189623 -1.4818964 1.5291893 2.8667057 1.0075803 1.7767913 -1.0603892 -3.775289 -0.8382412 1.3978258 1.9408158 0.43514213 -1.9440541 1.8398883 0.3354255 3.2440479 2.0125992 -0.757872 1.8584536 0.8623742 -1.9756016 2.8816755 0.1322003 -3.1582813 -0.49749053 4.2647824 0.25361037 -1.116216 1.9263471 -2.2711217 2.2186522 -6.707687 1.2866576 -2.15818 0.6523677 -2.644481 3.159964 0.4049313 3.4383583 -2.6181006 -2.1447535 1.0956069 1.0622525 1.6912466 -0.8187143 -1.8502551 -1.704015 1.1007094 -0.512936 0.19496189 -0.7531126 -0.62892133 -2.38051 -0.63238144 -1.1275474 -2.8620224 1.7723011 2.380531 1.5215473 -0.37747955 2.3502347 -0.49885055 0.6991767 3.1919823 -3.9152765 0.55644196 -0.3528289 0.24366781 -3.4042923 -0.3193821 -1.7830547 0.9002852 0.022855397 2.9212432 1.0229952 2.5090866 -1.9481142 -2.1018438 0.10738833 2.479519 2.9021225 2.264073 0.5726629 -0.238646 1.0869423 -0.19830623 -1.0607673 -3.9507995 -0.70311975 -1.3275148 0.26024872 3.5329716 -0.6567338 0.6075483 0.6034932 2.0490112 0.9885156 5.354359 -1.0168056 2.0702698 -1.53452 0.12753198 -2.6734052 0.5358315 0.8734093 3.2695088 1.7468534	6-diazo-5-oxo-L-norleucine is a non-proteinogenic L-alpha-amino acid that is L-norleucine which is substituted at position 5 by an oxo group and at position 6 by a diazo group. It is as inhibitor of various glutamine-utilising enzymes. It has a role as a bacterial metabolite, an analgesic, an antibacterial agent, an antiviral agent, an antineoplastic agent, an EC 6.3.5.5 [carbamoyl-phosphate synthase (glutamine-hydrolysing)] inhibitor, an EC 6.3.4.2 [CTP synthase (glutamine hydrolyzing)] inhibitor, an EC 6.3.5.3 (phosphoribosylformylglycinamidine synthase) inhibitor, an EC 6.3.5.2 [GMP synthase (glutamine-hydrolysing)] inhibitor, an antimetabolite, a glutamine antagonist, an apoptosis inducer, an EC 2.4.2.14 (amidophosphoribosyltransferase) inhibitor, an EC 3.5.1.2 (glutaminase) inhibitor, an EC 6.3.5.1 [NAD(+) synthase (glutamine-hydrolysing)] inhibitor and an EC 6.3.5.4 [asparagine synthase (glutamine-hydrolysing)] inhibitor. It is a non-proteinogenic L-alpha-amino acid, a diazo compound and a ketone.
50909839	-2.7866647 17.148603 -2.8786404 -23.298498 -9.469821 -34.15828 -2.5355074 13.084925 6.141384 26.13511 17.952322 -17.353867 4.919055 12.1832075 15.220207 -20.5001 19.064528 -9.120886 -58.874584 1.1915181 -8.261556 -35.27328 -26.410686 -29.809927 -20.813917 -0.42190665 11.843297 49.4868 -12.1126995 -25.419498 -1.3283943 -2.834951 10.575026 18.788221 45.042114 14.54907 -5.9475207 26.78903 4.442036 0.9362767 1.0545799 0.7676535 -3.6815453 -19.86542 -27.974602 7.5738564 -0.32169265 12.765511 -5.373129 37.316692 30.85188 -13.881017 34.700512 27.208382 36.97862 -9.051145 -12.911977 6.4723454 -9.704145 -21.562288 20.398888 -24.902405 7.841881 36.38493 -21.877697 12.856088 15.551494 -4.585364 23.603449 -7.818715 14.6221695 17.437408 -50.54189 11.624534 -9.82043 -6.336943 -43.719837 20.039877 12.315676 -6.313031 -32.904156 -10.467626 -15.6271515 16.377146 12.995756 -6.1315923 14.482683 -1.7269398 29.436924 -10.331628 -7.3586264 10.430009 24.424591 12.648237 -7.4077783 -5.114669 29.051044 0.8625238 12.947109 -9.313726 24.162601 -2.17461 -36.94322 -12.956132 -3.0014715 14.725673 -7.5775905 -7.2055116 16.497404 24.255278 -22.941526 12.204565 -27.393513 -4.2884707 11.180424 -22.03035 -15.344723 17.924215 27.49248 40.24898 34.033535 8.741569 5.786019 5.4684963 16.455887 -63.455673 48.90063 35.692688 -20.835093 35.685997 17.149683 2.3874388 -44.755424 40.57917 51.59369 -2.4290786 4.4685817 4.630301 71.59783 42.015755 -25.691456 -2.3061624 -1.8396544 26.039463 44.412388 -72.622734 -15.416567 34.272438 -53.00545 7.3892293 -3.4812145 4.284442 -52.764984 22.760838 11.326569 0.7666053 40.883324 45.246456 67.65876 -23.448666 -62.907207 10.951252 -23.417505 -23.216097 15.402363 -8.421685 41.03778 38.50708 -37.41045 5.7083607 23.138716 42.294373 8.764267 9.242407 -20.159803 -11.431984 52.691303 41.930973 -18.805735 -19.416643 -11.803318 2.862292 -32.799854 -0.7043319 24.658762 5.08322 -10.90045 -7.2656536 6.282114 5.247631 12.676266 40.798958 17.908743 -3.8468955 3.936144 12.247525 23.191935 2.8371205 6.896056 14.534084 -7.786631 -2.6301632 21.164534 33.87516 3.153747 -5.662956 6.974428 -7.711857 8.713699 13.277756 -13.49845 5.4810286 -6.745938 -26.834017 6.4028716 5.4112377 2.7432375 -3.162947 29.656462 -9.093761 -4.754367 25.035418 -22.93316 24.16361 -38.86186 3.7649572 -22.627825 14.27175 1.7857984 15.824037 1.7676599 11.644306 -12.079266 -16.107656 6.666838 7.252943 22.931087 -17.224419 -30.47756 -29.438826 -5.3874574 11.874275 0.20527396 -15.826489 5.186267 9.559909 2.3172603 -9.502812 -13.22769 17.83767 15.1570215 2.11391 -4.48186 11.603182 10.072551 3.520215 15.373901 -35.034256 -13.726942 -1.8332034 -12.16999 -34.954033 -10.207628 -3.4866188 5.8142333 12.970727 19.312374 17.185692 27.019268 -12.653291 -11.57737 -5.7612906 17.358044 8.33987 20.535036 35.25597 -7.8086076 -8.8633 19.941723 9.781255 -27.62227 21.755219 -12.01661 -3.5007021 28.115055 -17.125473 -8.933395 -9.287411 41.618195 21.49162 32.45005 -3.9479613 35.117096 1.2181821 2.8654747 -37.584923 -0.9490439 7.7624846 19.614492 11.755183	Alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate is a polyprenyl phospho oligosaccharide where alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units. It is a conjugate acid of an alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-).
114829	-0.42016745 5.097069 -2.9443378 -1.8915675 1.4075923 -8.1094885 -4.853703 2.337358 -2.9819388 2.0260916 4.9010105 -5.390705 1.5300952 8.13915 4.055864 -0.7056471 3.719364 1.7690454 -8.021715 3.9515543 -3.1394331 -4.736423 -1.0104016 -5.519339 1.1920973 0.43472877 -0.18073654 7.2418137 -2.049641 -1.9212658 -0.31306243 -1.469974 3.885089 3.3691416 0.44864005 2.4657612 1.8233618 0.8479397 -1.5694703 -2.2253902 -2.0863943 2.9606931 2.9958825 -4.3800373 0.23917082 -4.4594307 7.070265 -3.684573 -0.046089686 4.1332755 5.4794226 0.2807233 2.9529858 2.6906905 -2.4367528 1.8126699 -5.626004 -4.186205 -2.9880912 0.086793676 -1.9256402 -0.22996426 -3.066701 1.0985417 -0.9053034 -0.672384 0.6364819 2.0840664 -1.94691 2.9422908 1.8416443 1.6438 1.004153 1.0117853 0.06422287 -3.7055726 -6.1907783 7.956787 6.892549 5.1084323 2.1900103 -3.8795564 0.8420188 -0.6298976 -0.53512734 -1.9656273 0.23165743 -4.3125715 7.885093 -3.7490969 -0.29850805 -6.416313 -1.7349677 0.66437864 0.06643301 1.2030994 0.6305981 0.4174315 -5.562872 -0.43849212 -1.3843457 -6.6939726 -6.888521 -2.2693446 6.491195 2.6041625 -1.5578617 -4.4455547 1.7830584 0.006869614 -3.6997283 -3.23777 -2.0888326 -1.8308048 7.5642343 -4.691985 2.8309553 -1.619055 1.9775467 6.0176086 2.1391308 -0.081891894 -4.5923448 -1.96774 8.71668 -6.509003 4.465724 5.5024548 -1.7752178 2.393898 2.913655 1.1975222 -6.7734694 0.022505268 8.7155 4.5844326 -0.96369565 -2.912439 1.2002692 6.4295015 -1.4528995 -0.7653019 -0.15376252 5.0081415 8.174018 -5.0894594 -1.7923173 0.7549304 -6.4216776 1.4175662 8.06643 -3.9316714 -11.429346 2.2412274 -2.2525184 -0.17716962 4.6266637 -0.2359029 -1.3369602 -8.035403 -1.6359766 0.1803798 -2.11188 -2.9237223 4.855983 -1.624648 9.867511 3.516387 -3.1043239 -6.1673017 -1.6338568 0.9948633 5.983267 -1.7069004 1.394312 -2.6691952 2.8919067 0.3706614 -3.5625293 4.3006926 4.8236294 -1.0926037 -8.52822 -2.7979736 3.2042465 -0.68515956 -4.7214766 0.8342958 -0.9144394 0.81841195 4.473304 -1.9907392 0.7239353 -0.1767593 -6.440458 -1.3960756 5.2075534 -1.6188796 -1.3040581 -0.36457604 2.3002627 -9.705399 2.1827872 3.61705 1.9816599 0.8129864 -1.1397021 -2.657097 5.49597 1.6680797 -0.23356807 5.4090424 1.2507443 -1.5463717 3.703087 2.0541027 -0.4949715 1.7881364 -1.4045259 -3.5739055 2.9876237 -8.880273 -5.488528 -2.1245222 -5.1923537 -1.1883469 4.906396 -2.2142184 0.6224432 -2.7840252 3.6495447 7.1174498 4.1545753 -1.3662066 -3.3756235 -0.5434158 -2.9819114 1.3043687 0.6565421 -3.7224636 -0.44162872 -6.2662725 -5.709681 0.45126256 0.5476762 -2.8918228 2.5324922 -0.16385165 -2.7172728 0.5847013 2.478057 7.1978693 1.5246718 0.6030381 -3.471733 -0.19495961 4.087816 -4.736388 -0.7668684 -5.0157733 -1.8660597 -3.7598722 -5.103544 2.9378157 -7.816819 -1.2031686 -0.397439 0.71545935 0.70487535 4.1778746 2.5770364 -2.0434847 -0.0053789113 8.479427 8.086382 -2.6591413 3.785427 4.547038 0.6475166 0.050453402 -9.149737 -6.809714 -4.3568535 7.3476777 4.003357 -4.9141846 1.4858307 -0.9374413 7.9590993 1.3974507 0.011875108 0.3968587 7.183256 -1.1144232 1.0663091 -5.5582137 3.679881 -3.1946306 1.3300353 4.7573314	Liquiritigenin is a dihydroxyflavanone compound having the two hydroxy substituents at the 4'- and 7-positions. Isolated from the root of Glycyrrhizae uralensis, it is a selective agonist for oestrogen receptor beta. It has a role as a hormone agonist and a plant metabolite.
138911126	-4.8272963 17.857128 2.7580142 -6.5082297 -0.06322709 -48.43189 -5.133251 2.552474 22.287825 8.492096 13.323265 -22.022865 -17.458391 34.753902 21.785114 -1.6051482 20.689255 -14.855789 -63.990604 28.39976 -17.26907 -38.350834 -17.473492 -17.07269 -17.366022 4.006303 1.958703 25.24392 -0.048507325 -13.830176 4.2826715 -3.2509875 11.415208 20.460176 36.949326 3.5464113 -6.343125 21.177496 3.9805927 -3.7411292 -23.2296 9.214635 -7.230555 -11.25327 2.1327136 -3.8881516 9.933502 2.906841 2.6584797 47.6666 21.830868 -6.5728455 18.859869 5.947912 26.032486 6.315991 -19.397913 12.677737 -10.270989 -1.75801 1.4448541 -16.285686 -4.5842505 12.867201 -11.225489 -2.191478 9.588307 12.680769 -1.8824186 -10.116289 6.9306617 3.6151466 -21.055967 10.800277 -3.7488286 -20.216385 -43.649723 39.563416 13.59124 18.516356 -16.94796 -19.812775 -7.9736853 5.4619904 10.814104 -6.432539 10.246395 -1.3988819 28.347815 -15.317532 -5.7115226 -12.443423 -2.195675 3.0426812 -1.4103049 -7.381823 18.097834 3.8172867 -5.2477345 -6.368997 19.287619 -17.47821 -33.870045 -3.2657037 26.865095 12.009295 -1.6960737 -7.631872 5.8189697 4.526574 -19.740662 9.9760895 2.803112 -4.190951 39.188965 -23.266685 -6.6525097 6.8763766 24.830223 23.93487 25.636126 4.9170337 -26.2647 -13.203581 22.870857 -48.453484 36.68992 22.446161 -33.981266 15.659974 0.9556337 5.502494 -34.90212 26.517908 55.248817 19.903698 7.9457383 -15.5138855 29.900023 37.925575 -17.800505 -2.8673854 0.9841761 12.906734 51.28751 -22.027775 -16.710873 28.06486 -29.888762 3.346938 27.953138 3.0794926 -36.873383 10.37932 -8.425656 15.433286 40.513203 17.195335 32.16544 -22.305 -36.335266 5.314475 -13.373251 -5.362819 25.052235 -7.9481006 65.43153 22.371368 -21.261547 -8.809179 15.980828 26.411163 21.275051 -6.1364517 -3.612636 1.6228399 24.72825 19.703653 -10.698848 4.6631675 -14.603059 -1.2500751 -34.994774 -7.4939427 5.829518 -12.338681 -3.9018273 -8.724104 2.7150319 -0.6060046 18.787306 9.435714 7.5897365 14.94629 -6.7828484 10.712768 11.046129 -2.9913487 0.71488726 0.0011837725 4.550805 -13.094836 13.927901 28.954376 7.0624857 -2.506343 -7.6294775 -2.8640428 6.160238 15.442864 -0.30007505 3.1883879 -13.407383 -9.225081 -2.7746754 15.520255 -0.98893046 6.100306 4.084965 -16.48377 -0.57359016 -15.337412 -9.77583 12.876616 -15.298473 -19.765965 -5.7136803 0.32808918 13.586566 -3.3290074 8.937528 18.960102 11.555897 -0.41589856 -12.965616 -0.88940936 15.835269 -0.28045633 -24.492254 -16.226814 -6.1332903 -13.897206 -10.838059 -1.7886535 20.498747 2.9421518 7.647082 -12.601657 -7.2044487 -4.660625 7.7718587 15.784295 -7.29039 13.689647 5.323664 15.01422 5.19896 -35.836296 -7.3953934 -0.8422981 -15.195641 -16.577065 -5.223295 4.146678 -9.715651 -4.552764 12.029698 7.873578 17.154665 6.21675 8.537987 -6.740981 1.5805702 19.253908 38.834366 21.805002 5.6876216 -3.2470899 15.060263 8.718776 -13.744376 -17.198374 -4.7411733 12.329782 23.602592 -23.32598 -6.3816786 -11.245511 31.780989 11.288757 4.814302 -8.888735 40.20428 -5.7505183 10.34868 -31.559021 0.58099604 -12.886102 16.344595 11.572382	Montbretin A(1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of montbretin A. The major species at pH 7.3. It is a conjugate base of a montbretin A.
10001150	-3.8953295 3.5909607 -1.9530717 -1.2392076 -1.3541025 -9.483107 -6.5524306 -1.2645653 0.9278051 3.3117602 9.521859 -10.275675 -0.06354581 16.2339 7.8942637 2.736345 6.556818 -1.1902649 -15.737171 9.08639 -3.5468922 -7.204747 -1.3653814 -6.640185 -3.5708153 1.1413059 -1.0573399 12.635378 -1.0161783 -1.4647809 5.5958176 -3.2310057 5.982292 7.7630143 3.1399686 2.295135 -0.2486408 3.4653556 -1.4823639 -4.8212442 -4.2862396 5.7989354 -1.8829143 -7.35346 5.146369 -10.413586 8.663971 -7.2349205 3.4081216 10.251216 7.6228 -4.9933796 5.9598956 3.41435 2.5283954 3.8141615 -7.640433 -1.3488408 -4.5456505 -2.4160876 -4.1825976 -3.8709557 -5.4044185 7.483516 1.5467806 -7.243783 5.148565 2.7523293 2.3407106 2.3513715 1.6369065 0.46196288 -0.9163451 2.9738305 -0.40218532 -5.4477572 -12.174697 15.150524 9.366572 7.421694 -0.45387778 -5.395861 -0.36123314 -0.942861 2.1510673 -3.549823 -2.241151 -5.6007442 15.619951 -5.278248 -2.1739473 -5.9745755 0.56415474 0.09626755 -0.15417682 2.4383998 4.0137424 1.031899 -1.395479 -2.2080204 1.8657541 -10.70638 -10.451942 -2.2676709 7.891032 4.745124 -1.3136351 -9.89657 2.6429222 2.0802073 -5.6520333 -2.0332804 -3.4055834 -1.0168326 11.401151 -5.1385083 0.2111232 -1.2149156 4.0890083 4.7755857 6.5323524 0.76620287 -5.2343965 -3.195438 11.240091 -13.503614 9.755987 6.6499343 -8.120953 4.443381 2.0840752 1.3183259 -10.710121 1.6678404 13.623412 7.1292057 1.559959 -1.2201736 5.026421 9.970801 -4.8141637 -1.7636576 -3.2351592 4.45547 11.2674675 -9.1935835 -1.6142659 1.6940556 -8.672196 1.9659892 8.402407 -2.270169 -16.360693 3.7870061 -2.3311691 4.740368 10.96901 0.47664392 2.8756342 -9.986414 -9.229568 0.16980335 -2.7591403 -3.6180978 9.514802 -4.081021 13.934039 8.769204 -6.203804 -6.5578294 1.467062 3.5903535 8.243878 -2.9145477 1.9535962 -3.469423 4.393891 5.480329 -4.5830235 4.631466 1.207139 1.2305712 -11.692395 -5.6514606 5.556941 -3.548714 -3.668525 0.8222038 1.7484726 1.7965559 2.112614 -2.0308125 2.932719 1.5691239 -5.646974 0.09012547 4.4735136 -3.9791903 -0.0079987645 -0.45796585 3.9770901 -6.010783 4.2013154 6.710515 2.1936238 -0.46824744 -3.1751041 -2.0473235 3.9409943 4.3483763 -1.9317222 2.9133084 -0.64148635 -4.976071 2.5342271 3.803227 1.4951103 5.0940905 -0.35916746 -3.9893577 5.709519 -12.24399 -6.9449396 0.76089275 -7.1234975 -5.512905 5.8058953 -2.4144106 -0.54737014 -5.0742126 6.2733235 10.397819 3.2160628 -1.736006 -3.0011075 1.1118058 -3.2067907 2.1970105 -1.6083306 -3.8796556 -0.6815748 -7.300062 -5.2206078 -0.092870176 3.172351 -1.3201433 2.9083378 -0.96843326 -2.6346498 -1.7843181 1.2615703 7.7724056 4.2492146 2.6912148 -4.352022 0.9002422 2.6100874 -9.363681 -0.52024573 -2.7862136 -3.7052178 -6.3103013 -4.755336 3.5535986 -9.536794 -0.82263947 -2.6498919 0.9117192 0.5254697 6.2526517 2.6468291 -6.945822 0.7156599 9.346335 13.447187 -2.6553655 6.17212 4.996461 3.7650661 0.35260433 -13.661055 -7.842899 -8.60518 9.603321 9.271174 -8.35294 1.4062557 -2.0624974 9.608366 0.72639763 -0.4801823 -1.1117548 12.774791 -3.325534 3.2801447 -8.800325 1.2747481 -5.814415 1.154727 8.056167	Graminone B is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan-1-one substituted by a 3-hydroxy-4,5-dimethoxyphenyl at position 3 and a 3-hydroxy-4,5-dimethoxyphenyl group at position 5. Isolated from the rhizomes of Imperata cylindrica, it exhibits vasodilative activity. It has a role as a metabolite and a vasodilator agent. It is a lignan, a gamma-lactone, a member of methoxybenzenes and a member of phenols.
5378924	3.1282778 6.798047 2.9976602 -8.840971 0.75271577 -6.1780043 -4.14885 6.265735 -6.078914 5.078168 7.4258037 -8.536888 1.4844736 -3.543963 -1.8114114 -4.306427 -0.0072000735 6.9039207 -11.999271 -0.15633954 -5.432341 -3.7717538 0.2884208 -14.510975 -3.60332 7.6730347 1.1257564 10.359095 -6.7374983 -6.615069 1.6253625 -6.4743476 -2.6508272 6.5156565 9.671075 7.2374268 -5.3120527 15.8345785 -2.6425006 7.5023923 -2.1648102 -9.656346 -1.4452816 -3.371966 -10.991284 0.6633334 -2.9856818 5.139001 -1.5519497 8.63082 8.484173 5.068259 7.4016113 6.098374 5.0757613 -8.350527 1.864918 -0.29850113 0.42201704 -4.4023004 -1.6775007 -12.890538 1.5762868 14.945548 6.4884415 0.6144687 0.6755355 -2.125911 4.8356347 -2.746438 0.24880335 -1.3159555 -5.56483 6.4489274 -3.0967357 1.0938047 -2.3750799 8.307224 2.7672434 2.3570976 -8.224254 -1.5039846 1.2656102 8.530375 2.9093378 -0.7600273 4.3852773 4.5691094 15.509744 -7.734832 3.0199409 6.3388333 6.85554 -1.7463728 0.786887 -0.9279907 1.7056142 0.114173315 5.9968925 7.7497573 6.52667 4.5320935 -6.533581 -1.8199692 -9.933151 5.607135 0.88861763 2.4028387 4.385107 9.781227 -5.1984887 5.046067 -10.464137 -2.8221903 1.5437003 -0.54768205 -4.195259 5.6247897 7.23985 10.835635 13.75384 4.2146335 -6.5315475 -0.8243662 5.305928 -17.898993 8.513327 13.674061 -0.13201621 8.573492 13.093936 -7.797657 -4.939728 5.2164598 9.547136 -3.223064 4.2067413 3.5054903 16.440865 0.7945224 -8.726568 1.0926787 0.5167949 5.8305507 13.636262 -18.962677 -5.588571 12.869497 -10.563438 1.7364063 3.2469494 -0.12384097 -9.446439 3.639782 -5.5037594 4.4866896 7.167008 12.847763 18.408909 -1.8539828 -13.044769 3.0264158 -6.1033545 -8.663077 9.571413 1.352497 8.01632 10.656735 -6.0809345 9.368445 5.23105 10.431087 -1.109272 0.9936302 -3.3314106 -0.046549797 16.505848 6.748871 -13.930459 -14.115581 0.83894706 1.520062 -6.4720845 1.9227036 8.501463 5.1406856 -2.1263294 1.010655 6.297052 10.051609 2.405198 15.438349 -2.9960628 -0.48439878 0.34244 2.3550496 2.9729714 8.084803 5.9296837 2.4914606 -6.8280697 -0.60024524 4.232012 4.2577353 2.8659027 -8.906345 0.38711697 -0.53688955 0.54910904 1.1759987 -4.5915675 -0.09187724 6.25626 -11.082689 0.22133179 -1.5969694 -6.938091 -3.1329622 11.297975 -5.02504 -3.9659362 8.300871 -5.9438896 6.9312735 -21.898949 2.8214924 -6.5526423 1.5733968 -7.2623053 8.221566 1.8159907 2.8160942 -5.2792916 -6.2970114 1.7045406 0.28008345 13.81145 -0.18519782 -6.9880514 -1.2365386 -1.5044888 -3.4107687 4.240281 -3.5304565 4.9414043 4.7780004 1.2705275 -2.398185 -4.5312386 10.620842 8.007573 -0.52500165 -1.5155933 2.048992 2.4793603 -5.1385503 8.2979965 -9.290717 -8.072661 -4.2841682 2.3353074 -7.4000154 -0.62907976 -5.1992297 6.433423 0.039052352 1.6774701 -7.106738 9.361417 -4.5942163 -5.5305295 -4.046513 0.39264813 2.599764 2.1709404 15.270511 -4.770499 -5.407578 8.948777 -4.6725993 -6.757372 0.39773557 -3.7179031 -2.4291482 11.137499 4.9585094 1.8202151 -2.1694117 8.581362 7.4713335 9.282334 2.4644809 8.57638 -1.1800792 4.875023 -8.505659 5.7380223 -0.48429078 4.794817 6.1921525	1-erucoylglycerol is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of erucic acid. It has a role as a food emulsifier. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and an erucic acid.
86583425	2.6340194 1.9952598 1.2475133 -7.2079988 0.829489 -3.948728 -1.6776435 5.3798285 -5.076588 3.0314846 3.8824048 -8.474058 0.96078914 -2.3243718 -2.5596857 -4.9125185 -2.2950292 2.9218612 -6.228242 -0.6706655 -6.3669643 -3.69791 -1.174989 -11.137363 -2.1544137 6.432622 1.1486719 7.5951376 -5.002247 -5.308156 -0.29553205 -5.0590506 -0.9558861 5.5870395 5.6855407 4.714363 -4.191234 10.653922 -2.4791257 7.6279464 -1.9065717 -7.8842363 0.019124288 -1.906043 -8.88759 0.20335074 -2.1789033 2.5780075 -0.45606974 5.3402247 5.761389 2.366998 4.589062 5.6380935 3.9166408 -5.470288 2.6163769 -2.1922557 0.4916863 -2.1772687 -1.6750178 -9.350493 1.6032383 10.42574 4.6483274 1.202871 0.09239876 -1.3944534 2.8601172 -2.0360665 -0.0043269396 -0.91187066 -5.0103297 3.6636302 -2.9697354 -0.17874041 -0.8476779 4.5109315 0.758512 1.4727573 -5.7545714 -1.812612 -0.047266223 5.499541 1.9892764 -0.9919961 2.929436 3.1342063 9.402426 -3.7688563 1.3778851 6.0494785 3.5834155 -1.1319969 0.15543571 0.5606897 0.6777078 0.2135292 3.4776952 6.030499 4.0638313 3.8424768 -4.076613 -1.1832922 -7.884102 4.6045413 0.646288 0.99525845 2.3082201 7.6795244 -4.224888 3.850008 -7.296497 -0.9307209 0.8174623 -0.91265225 0.39087546 2.7857554 5.065351 8.092946 9.932331 2.9733958 -5.799432 -0.35637885 1.4633411 -10.920952 5.8417597 8.998675 1.0560997 3.5119643 10.461053 -6.222337 -4.1901813 3.1313066 4.513908 -1.7146753 3.4844499 2.4736402 12.345012 -1.6428475 -5.830669 1.1821879 -0.0043744147 4.9819994 8.309124 -12.671435 -3.7594006 7.8909383 -5.6883817 1.7450464 1.4599096 -0.46592394 -6.8496933 2.761558 -3.2878807 1.4813799 5.1853747 8.149673 10.943532 0.19906667 -8.517419 2.337349 -4.38777 -7.309119 5.173663 -0.47947618 4.3881507 7.634982 -4.2892137 5.6462784 2.884715 7.706264 -1.9139047 1.5604738 -2.2465224 -1.9805242 10.592991 5.008878 -10.039282 -12.594716 2.8631468 1.326326 -3.5719805 1.9711139 6.3713536 3.70697 -2.4404314 1.813817 4.2657785 8.7323065 2.7012 11.460149 -3.3859766 -1.0868267 -1.8828884 0.789263 0.586566 5.8978558 4.0892425 0.87504977 -6.248769 -0.5315719 3.300379 4.629201 0.4717326 -6.651269 1.4117402 0.585025 1.0369257 1.3660372 -3.746102 -1.332401 3.0094352 -7.3736315 0.57083386 -1.5043224 -6.299478 -1.958621 6.7020864 -2.3320699 -2.8447425 4.09028 -5.065793 4.0413895 -15.432333 1.4075989 -3.57194 0.6492256 -6.147737 5.938162 -0.18933216 1.328219 -5.3097396 -4.3570642 2.3914142 0.40261242 9.576031 -0.36425874 -2.334434 1.2854127 -0.7248852 -1.6524388 2.6511574 -2.210627 3.2996652 2.248731 1.9552102 -1.5642399 -3.978969 4.647639 5.4495063 -0.74735105 -1.0339135 2.4268782 0.48229033 -2.2244291 5.26874 -5.3262897 -5.1236253 -3.4719632 1.9535794 -4.475053 -0.5535561 -3.0123463 4.8728676 1.5855415 0.65057766 -5.2749057 6.5921245 -2.6100419 -4.299547 -3.6439407 2.8953822 3.0813727 1.5496035 7.0124254 -1.6106616 -2.200251 4.467913 -3.924179 -5.5798435 -0.65183216 -2.6858554 -2.2250829 7.476806 2.837442 0.72198266 -1.015468 5.0845203 4.054559 8.74201 3.3879972 5.106933 -1.320576 1.2822398 -7.831964 4.0274925 0.07003982 4.102625 4.63231	12-methyloctadecanoate is a methyl-branched fatty acid anion that is the conjugate base of 12-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion and a fatty acid anion 19:0. It is a conjugate base of a 12-methyloctadecanoic acid.
24373	-0.21672419 0.71928877 -1.009649 0.6505348 -1.179168 1.4187815 0.6233447 0.10801737 -0.6183341 -0.24677598 0.01366581 -0.37960425 0.07842448 0.02779147 0.22265176 -0.26655635 0.6540934 -0.32009655 -1.1585876 0.78767884 -0.486124 -0.07921854 -0.32647604 0.22527519 -0.99322665 0.5341406 -0.65097237 0.26554814 0.0056249946 -1.4049892 -0.28071803 -0.045800902 0.8363546 1.0386541 0.2831769 -0.70708096 0.28270572 0.3651415 0.57811093 -0.1779999 -0.6962107 0.13580754 -0.23914196 -0.29359537 -0.54284555 0.19303016 0.9636663 -1.0292286 -0.37733167 -0.34602913 0.042893633 -0.09743443 -0.21752433 -0.32908237 0.604293 1.1260449 -0.17139113 -0.3336447 -0.63043445 -0.32258016 -0.17523684 0.16609862 0.7110958 0.75103354 -0.84889805 0.3494181 0.5027477 0.92128724 0.012115419 0.013119146 -0.057421565 0.90992564 -0.720795 -0.0052514896 -0.03449007 -0.101338714 -0.15384753 0.36276197 0.58763367 1.1018399 -0.7383458 0.028530639 -0.39486292 1.0218904 -0.007724356 -0.7000826 -0.104557976 -0.47885713 1.0821568 0.085241266 -0.12781715 -0.70178336 -0.27890387 0.13058472 -0.42576906 0.57902104 0.20609818 -0.6820974 -0.184749 0.21959998 0.29302743 -0.440643 -0.43001354 -0.044155657 0.46042764 -0.29612955 0.5992149 0.08109482 -0.48494405 0.42227435 -0.07609603 0.3825112 0.0068004336 0.30916867 0.20551102 0.061647117 0.11505688 -0.099467024 -0.0072415993 0.31605014 -1.0211565 -0.045919597 -0.46672475 0.1656147 -0.51482254 0.08506605 0.489613 0.5714224 0.035587996 0.59032845 0.54875475 -0.68943846 -0.7128018 0.2938006 0.42562315 -0.22821036 0.05627024 -0.51178455 0.26763904 0.2368075 -0.13951303 0.51070654 0.31908166 0.23440321 0.4368354 -0.1914109 -1.1425614 0.6043013 -0.5109573 -0.073176235 0.65978277 -0.36400068 -0.11122234 0.13779575 -0.95180976 0.45654005 1.0779941 0.18668155 -0.650337 -0.34005105 0.2522854 0.0024887659 -0.8799023 0.3840574 0.07693863 -1.260128 0.78571665 0.9129133 -0.2098126 -0.522222 -0.7815734 -0.27629495 0.5872032 0.34940368 0.56122446 -0.18122135 0.17062663 0.3066151 -0.6426668 -0.43151528 0.27492362 -0.68170756 -0.40659377 -0.2903728 0.3463667 0.7163877 -0.6970855 1.0278851 0.1862794 0.17303641 1.0977803 0.57058513 0.36404535 -0.116269134 0.32695478 -0.12640125 0.45419967 -0.018242892 0.2596593 -0.27626845 0.3484605 -1.0592414 0.7396381 0.5599343 0.39279726 -0.16183782 -0.02681426 -0.1455888 0.0550555 0.7070602 0.09090187 1.1403339 0.73266745 -0.099479176 1.0395248 0.09824221 -0.30039704 1.1508282 0.058689162 0.8589771 1.0092661 -1.6587582 0.12443748 -0.5295616 -1.1779186 -0.1085574 0.018110014 -0.7314161 0.29515055 0.021241233 0.37062365 0.8910328 -0.22576173 0.17669457 0.03242994 0.6471203 -0.5370528 1.0106851 0.36275074 0.18937904 0.15037084 -1.5760025 -1.2422478 0.43390456 -0.52873707 -0.87354887 0.589958 0.16227789 -0.92763835 -0.6492952 0.2823567 0.2432256 1.3976154 1.0197868 -0.28499773 0.37328616 0.14788446 -0.28076538 0.035592064 -0.5029432 -0.20902766 0.09777267 -0.59276927 0.23381393 0.26172644 -0.60037565 0.028540816 -0.5372756 0.3343336 -6.5378845e-06 -0.6066983 0.3032592 0.012809068 0.13411109 0.90344214 -1.0585079 0.1298404 0.42000443 -0.04464756 -0.20425569 -0.5831683 -0.80090624 -0.32771748 0.47525397 1.2204871 -0.70971066 -0.1943082 0.59981525 -0.35334116 0.08632301 -0.0517755 -0.920053 0.7932572 -0.5783489 0.47284412 0.13352068 0.035871856 -0.050399836 -0.24425963 -0.25332528	Zirconyl chloride is a zirconium coordination entity consisting of zirconium(IV) bound to oxygen via a double bond and to two chlorines.
25201133	-0.14700522 0.61449397 1.4222949 -2.695288 -1.7489607 -4.179544 0.054706603 1.396332 -1.046147 1.8076341 2.8459902 -2.5859706 -0.16689037 -2.0959504 -1.3046489 -1.7566955 -1.98511 -0.17427804 -2.3683546 0.22095355 -3.5457456 -3.7720613 -2.2583344 -3.144312 -0.33884504 0.8642261 1.7047913 1.9651096 -0.4259402 -2.712956 -0.59394187 -3.813766 -0.5647067 1.3899221 1.668958 1.3441725 -0.5637972 2.0305722 1.1631728 3.763976 -1.2152727 -1.7088006 -0.15434927 -0.22444767 -2.1306574 1.2092438 0.44861948 0.8627745 -1.4452035 2.52263 4.184131 0.09893577 1.6891601 1.8000196 1.9231617 -0.340477 1.47646 -0.8092972 -0.94192153 -0.07792401 0.5549588 -1.1358396 1.1550883 1.214198 -2.6436415 1.9260097 1.984204 -0.4557896 1.2306523 0.32724774 1.0695459 2.0112047 -2.7240787 -0.5715217 -2.4223647 -0.29837176 -2.374172 -0.37585843 -0.1387445 2.317969 -2.7400856 -2.2297637 -0.9426688 1.3307436 2.17173 -2.536088 0.67564064 2.1607444 -0.15590996 2.0820987 -0.64438343 1.3404838 -0.70325387 1.4301724 -2.6207976 1.2129792 0.87750065 -0.40031552 -1.4893838 -1.1124926 1.3254973 -0.20201239 -1.8899465 -2.1475496 -1.4500774 -1.1199161 -0.7306422 -1.188596 -0.25601697 1.2368447 -1.1148498 -1.6679857 -2.3646457 0.88281196 1.9960095 -0.5859005 1.3268741 0.8258741 2.0294626 1.3088382 1.877245 -0.50940025 -1.4612222 -1.2771189 -0.21883601 -2.2725875 3.5887628 4.000331 0.15533857 0.099869594 3.2214134 0.40994492 -3.328396 1.8242258 1.3991821 0.36753136 0.16248423 -0.39847744 5.486716 0.09892619 -1.0178446 -0.82460517 0.10585162 3.6195133 3.7219374 -3.5652156 0.91797614 1.9835302 -0.7182554 0.6605307 -0.4999942 1.0314175 -3.9387288 -0.5674528 1.3846835 0.032966662 2.9991877 1.3920665 1.9920006 -0.22528793 -3.63858 1.3870736 0.07760337 -3.3939328 0.26503038 -3.780337 2.6956885 1.5937616 -3.1722946 2.1746435 0.16499345 2.8087707 0.77709025 0.059545532 0.37462038 -1.0265845 3.9548292 2.638825 -1.2019407 -4.5155797 2.905181 0.2624351 -2.5905583 0.63884777 0.6291399 -0.4821475 -3.158039 1.332546 1.4986116 2.0740619 3.2032735 4.7636228 0.6506148 -1.0297701 -2.8064392 0.63100743 0.91510344 1.1446604 1.0127538 0.1830697 -3.4223711 -0.31434458 0.6728822 2.0932388 -0.5148079 -0.40281886 1.9555888 0.44302708 1.5158064 2.1195478 -0.38607937 -0.6676277 -0.17632154 -0.2907796 1.197087 0.19633679 -2.1499517 -0.974649 1.3342611 0.7487412 0.46588415 3.3418636 -1.676085 1.125717 -3.8400497 0.3411413 -0.7634555 0.55356 -2.6039214 2.3341515 -0.10307966 2.4094994 -2.407454 -1.4669573 2.4334986 -0.17495286 1.7370329 -0.8273986 -0.42751884 0.2533701 2.1076176 1.3201168 -0.6085076 -1.3157508 0.93399936 -1.8256688 -1.1284624 1.7871504 -2.9533844 1.0399746 2.6317208 1.4686308 -0.23960048 1.6588352 -1.2110984 0.03171061 1.9557155 -3.0863996 1.8262538 -0.334368 0.8759677 -2.3719978 1.2194233 -0.83019185 0.5682677 1.9731773 1.2764045 0.7127156 3.599046 -0.9237022 -1.3763714 0.36445 2.0437062 3.2011611 2.7876067 -0.68359226 0.40993422 -0.44636932 -1.658167 -1.422217 -2.5866122 0.5446344 -1.9692526 -0.5945141 2.508603 -0.39305508 0.34292597 0.32804856 1.9018548 -0.3623231 5.2894077 1.0271544 1.4875478 -2.4546163 -0.48673856 -3.3404741 -0.4340951 0.05065099 2.855371 1.3247751	(R)-2-amino-4-oxopentanoic acid zwitterion is a 2-amino-4-oxopentanoic acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (R)-2-amino-4-oxopentanoic acid; major microspecies at pH 7.3. It is a tautomer of a (R)-2-amino-4-oxopentanoic acid.
71728356	-3.1680133 7.195638 -0.7710922 -7.2871475 1.1489791 -11.894419 -5.425082 4.3090973 -7.101394 0.9675151 6.5311475 -7.4641647 2.4960392 3.576993 2.388451 -4.261168 0.47776932 1.1765541 -11.516979 7.4230504 -9.654923 -3.9220443 -1.7567163 -8.589542 -1.6093274 -0.2179476 1.9202226 6.4492216 -4.6721125 -7.5847707 -2.202774 -4.148979 3.2004766 3.9540896 0.97633785 6.4620423 3.1341715 4.316189 -0.5113093 7.510815 -3.4246275 1.5137292 0.7554687 -3.5334256 -9.088755 -3.4498215 6.289856 0.04973824 -3.2794158 6.0770817 8.648208 3.1261675 1.5551245 4.7446504 1.206114 -3.2275536 0.8825815 -3.7366548 -5.2569613 -1.3663608 -3.1098552 -1.4120271 5.199405 3.956892 -6.267157 6.977836 0.34958625 1.5875986 -1.0222316 2.7659686 -0.9755484 8.275801 -6.4867897 -0.088237956 -4.3009524 0.18938273 -5.6317425 2.5000434 3.3521214 11.960469 -3.1108162 -3.8702488 0.05938624 4.035293 0.19335368 -3.248757 3.548956 0.8187219 7.3114905 0.1517534 -1.3923984 -4.2782006 -2.448564 4.343962 -0.03777093 2.0789304 -0.9986495 0.2093975 -11.635967 0.5338683 -1.1177509 0.085194975 -6.591937 -6.2580166 4.082657 -3.2808757 0.7177042 -4.7953944 0.033845507 3.8762817 -3.4328558 -10.418595 -8.526938 -0.22355235 5.7107635 -5.301344 7.7331443 5.2276335 2.3983212 8.373331 1.8602343 -1.7320935 -8.203622 -0.15988576 10.605379 -9.725345 8.708381 11.188702 1.7763759 1.8722001 14.0019455 1.0523636 -10.914753 6.6138906 9.584701 1.1179286 -5.4852157 -8.0569105 7.5405655 4.131016 -3.0956728 -1.5835339 2.0160224 8.123529 15.597162 -11.993737 -0.9365363 2.8173308 -9.9032135 2.61233 10.23798 -5.0401015 -14.320831 3.2377782 -2.1861348 -0.3665813 7.2828355 1.0845754 4.8048778 -9.808268 -6.074099 0.43114218 -4.6044884 -8.751956 5.4295974 -8.421969 15.425528 4.3902817 -3.9959273 -3.000131 -4.735006 2.147378 6.6864085 -0.6543165 2.8386376 -6.69635 11.923329 5.287221 -12.595931 -11.185429 13.74944 -2.4498508 -6.852849 1.6769267 9.175424 2.5656538 -8.703918 4.0499864 0.5228446 3.2409163 12.708254 2.3283179 1.499301 -7.3343067 -6.9107842 -0.18817784 4.9586406 1.8980874 -0.6916487 -3.5764077 -2.605352 -13.007129 3.2253077 3.637254 -0.37525207 -0.04100743 5.700576 0.7081351 9.55519 5.9587812 0.5145079 7.5912647 1.5682144 0.6252088 6.5717883 3.6365943 -8.885194 3.2705526 1.7510179 -2.9124386 1.5624055 -4.5777454 -7.493052 -0.9105422 -13.052502 1.821762 2.7459 -0.94611776 -3.3603148 1.0665439 1.2873178 9.382013 -2.8946252 -3.7119408 -0.12908024 1.0280496 0.72266114 -0.3091445 0.9186064 0.96384156 3.885107 -3.7563827 -3.1885881 -1.3649116 1.0750247 -6.1433783 0.8447594 -0.92497396 -6.9929934 5.266691 5.9874563 8.689539 1.7150959 1.4218423 -8.209419 0.8877229 9.049948 -7.2141995 3.73449 -4.723647 -0.41313052 -5.7469225 -6.807132 2.7260392 -4.887975 -0.7738256 1.7210019 4.272169 4.6405625 0.62109315 0.67706716 -1.3972212 2.714458 11.252897 14.328257 -6.4447 3.5195055 6.013612 -3.5942307 -2.6387103 -8.719773 -7.2225857 -6.273317 9.742961 7.9843283 -3.5851374 5.5690894 1.114102 6.7711496 -3.288231 9.628466 0.47508624 8.669868 -5.949723 -0.27850142 -5.5143514 1.1901027 1.0124669 3.5456405 5.1362724	Phe-Trp-Ala is a tripeptide composed of L-phenylalanine, L-tryptophan, and L-alanine joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-tryptophan and a L-alanine.
123139	-0.119687594 0.20518598 -0.4228807 -0.0744555 -0.55104053 0.44528574 -0.67029697 0.587126 -0.9525478 1.236915 0.5881824 -0.62481296 0.18213084 0.2108593 0.17248681 -0.37609524 0.37233493 -0.65716445 -0.87646055 0.3826921 -0.90337074 0.023639835 -0.8224615 -0.2171847 -0.29575115 0.11094114 0.042318553 0.39109278 0.30245847 -0.726926 -0.09260605 -0.15544824 -0.28798258 0.49404135 0.6155969 -0.32833135 0.06739674 0.025604762 0.2707982 -0.13897616 -0.3391921 -0.32084167 0.2192152 0.19630775 -0.2879358 -0.1318016 0.2732709 -0.74733424 -0.4911062 0.021976955 0.5439992 -0.1299365 0.32532564 -0.016254313 0.15606505 0.37049657 -0.37625355 0.013445795 0.043079942 0.029912457 0.38751614 0.32899997 -0.14438334 0.24707913 -0.2059415 0.31373703 0.3761127 0.092360035 0.34265602 0.04865234 0.18309103 0.39651898 -0.11836537 -0.019861042 -0.08035949 -0.19903275 -0.50574905 -0.078038976 0.30527723 0.74678934 -0.45741284 -0.24115959 -0.36069807 0.5920832 0.22213006 -0.10479029 -0.13514003 -0.020853905 0.46127984 0.06885928 -0.15686865 0.070890814 0.13941054 0.41947216 0.010597937 0.0030692443 0.10383949 -0.95010966 -0.0714703 0.14134449 0.12200013 -0.039950334 -0.37116972 0.29809746 0.10999873 -0.024288848 0.0015387535 0.0028164722 0.02689436 0.39249814 -0.18665826 -0.05973716 -0.21197742 0.2470113 -0.2306781 0.026414603 0.07575968 -0.48327303 -0.056996047 0.46170756 -0.3264175 -0.34204298 0.18788122 0.089335024 -0.35370174 -0.14760421 -0.12986737 0.14467275 0.05797699 0.18569782 0.5453255 -0.7931315 -0.7840082 0.37716627 0.29250205 -0.517168 0.12149479 -0.024108615 0.59959525 0.05502648 -0.19707276 -0.115416184 0.58136237 0.48582628 0.5931708 -0.41307425 -0.50485003 0.43626088 -0.7866504 -0.0656626 0.05963263 0.10722171 -0.034749344 0.35453543 0.28784055 -0.24511872 -0.091123044 0.59484553 0.04341872 -0.48298407 0.2376496 -0.039121658 0.063084096 -0.09227109 0.16770646 -0.45955813 0.32847998 0.48298746 -0.13266926 0.3991799 -0.40469983 -0.5693854 -0.13348693 -0.07776025 0.44341254 0.09295521 0.43665037 -0.3476655 0.09875439 0.019367084 0.80821735 0.2519453 0.21881765 -0.091794655 0.78980964 0.022057354 -1.0866882 -0.13440856 0.007954687 0.19353917 0.914025 0.5721231 -0.10175379 0.012931585 -0.19642438 0.08696154 0.7187293 0.31948224 0.66713405 0.33752644 0.3758633 -0.6628544 0.52236086 0.38563538 -0.34466985 -0.3173403 0.2603602 -0.5853996 0.09637605 0.028602045 -0.22903275 0.7268414 0.26910177 -0.07698107 0.8343812 -0.013745606 -0.3342565 0.05793217 0.015631884 0.41915816 0.43818796 -0.055937886 0.022516679 0.1362759 -1.1598771 0.38072842 -0.48231912 -0.12272093 -0.32034853 0.4627034 0.018273026 0.20582625 0.04107645 -0.07535407 0.36646187 0.17770629 -0.0014947951 0.28017846 0.19735757 -0.41153336 0.25191373 -0.68630517 -0.32637212 -0.17874831 -0.49586892 -0.01559085 0.5397757 -0.21360326 -0.50151503 0.07323138 0.39384565 0.18990469 0.6305751 0.43049976 0.60333514 0.41473743 0.38214517 -0.7577705 -0.13522553 -0.30242634 0.07378158 0.16428272 -0.555835 -0.30741543 -0.4799388 0.02120556 0.3516319 -0.08290805 0.44606137 0.11730969 -1.0563791 0.13548374 -0.1768534 -0.04994827 -0.04707992 -0.63191456 0.32262954 0.61915237 0.20488985 -0.62478995 -0.16847408 -0.41204706 -0.36763835 0.0877762 0.16694802 -0.48781914 -0.8523638 0.10987523 0.05966316 0.45418856 0.10792141 -0.40914235 0.3498708 0.08771503 0.1563384 -0.26968926 0.064809665 0.22968711 0.1497792 0.30372185	Methanimine is an aldimine and a one-carbon compound. It derives from a formaldehyde. It derives from a hydride of a methane.
129626794	6.005132 14.788719 2.7160106 -6.6997952 1.3362141 -12.736346 -7.611206 6.035374 -3.4468262 8.416922 11.490892 -6.59239 -0.9590113 4.2499456 1.1370624 -3.7516851 4.75797 5.671084 -17.484127 5.8469806 -8.393883 -8.718968 -6.936241 -10.812837 -9.67705 8.538703 2.272338 15.087939 -4.7397475 -8.281452 0.7913772 -8.35093 -3.8806913 8.97238 18.909771 5.179132 -1.5136669 14.336049 -3.5965896 0.64706254 -3.5791106 -7.5771313 0.7210256 -3.6536655 -13.243945 -1.2118678 0.96169424 4.0526276 -2.3428476 7.9422593 12.439473 0.33926326 11.584335 4.2870555 7.8634834 -7.5686116 0.08534741 0.6133243 -4.072194 -6.360314 3.2621834 -12.015217 2.4322643 16.151783 1.8488418 -1.7793337 4.5729814 -1.0320483 7.6999354 -7.7499356 0.81829125 4.4924817 -7.773102 4.5734973 -0.62465155 3.4601154 -9.403508 10.960931 2.59275 3.9569504 -8.8698845 -2.996867 3.1062334 8.122625 1.48725 -3.6403008 6.9295015 3.0050783 15.350452 -7.2470613 2.663067 4.023877 7.210937 -3.4372985 -6.2855396 1.3083135 2.441782 -1.7174604 4.0297704 0.44673046 8.078074 3.401309 -8.812505 -4.7878904 -3.6372476 4.9405103 -0.5471247 -1.6160004 3.4304063 11.643309 -8.979283 -1.8820988 -9.295921 -1.6357986 7.613284 0.020364672 -8.496535 3.8293936 10.668805 8.822797 15.34993 2.986409 -8.473149 0.58862466 9.941044 -23.860846 16.368208 15.838003 -5.8105593 11.70668 11.1267395 -3.158704 -8.397103 7.6863823 14.683094 -2.807705 6.512967 4.115308 16.89989 5.8523293 -2.1146958 -1.2886151 2.8996444 9.347419 14.26546 -14.235117 -2.0020096 17.239552 -13.195597 1.671104 4.3137503 1.8709562 -13.982737 0.64113605 -2.2657578 3.2575872 8.3785925 15.248489 18.667934 -5.142657 -16.976683 3.425719 -6.503322 -8.290455 7.129834 -2.678068 12.447491 10.25617 -11.572403 7.9868455 3.9652739 12.459894 -0.083204255 -0.88032633 -3.159649 -1.746505 17.168812 8.704845 -5.656533 -8.360751 -0.35485023 3.422309 -9.941395 0.11513935 7.588263 3.331687 -1.3728733 -3.1535866 8.1748705 8.066266 6.5036874 16.018284 -1.421604 -1.5801189 -0.9017077 6.2268085 6.4754934 5.3030853 4.7974205 3.8450062 -4.586277 -0.28937775 5.3244963 7.1038632 7.7414107 -3.340261 0.26349378 -5.132763 2.3228762 2.5779238 -1.6765449 -1.8795384 1.8558612 -12.077638 -2.5013802 1.4642044 -1.6164628 -3.6760182 10.583573 -5.3029747 -2.1558995 4.0643983 -4.581947 7.234794 -17.565893 -1.5641614 -11.770649 0.3081577 -5.455203 7.1224103 4.6954336 2.626278 -0.7953226 -3.965001 4.395875 -1.1914141 16.213644 -1.1633927 -9.790416 -5.6267586 0.51166666 -2.7362397 0.644721 -6.539887 7.475502 2.2507825 -2.6345985 -2.041808 -5.228571 6.06349 11.23621 2.5325818 -0.1332023 2.5634634 6.441789 -2.0940025 9.93343 -11.229352 -9.969817 -3.1984289 3.2127693 -5.0176563 -0.19299304 -5.351362 7.289146 -0.929125 4.999806 -4.6453843 10.64236 -4.6421967 -6.004947 0.5838116 2.58648 -2.4354734 10.384412 15.716232 -0.7653364 -8.291723 4.662892 -3.1598103 -3.638201 -0.17473161 -5.7373114 0.72366405 10.46034 -0.0333597 -4.557681 -6.07455 10.141402 4.0925436 7.2060323 0.434268 12.423499 -5.334685 5.4965596 -10.719791 0.62746215 -0.08888859 4.680482 6.227586	2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine.
11966134	5.0418024 20.1179 3.571566 -7.2862887 5.9209194 -26.244127 -1.9081659 15.68437 5.906807 12.958413 14.417694 -16.303694 -1.3770218 8.6307745 5.1933985 -8.326295 7.6311684 -1.9983013 -34.030968 15.015881 -20.8035 -19.527552 -20.117327 -17.617575 -16.496542 6.9646025 5.105812 19.79624 -7.7669015 -15.308466 -0.21408895 -1.3197243 3.0428362 17.026133 20.009518 8.990625 3.4983947 19.76749 -0.62839025 4.7878733 -12.575929 1.0347457 -5.230795 -8.711838 -21.667374 -0.42226744 7.7002606 0.5153365 -2.1380663 11.766705 20.984734 -0.41906458 12.410204 12.119261 18.752125 -5.006965 3.3596566 -1.1704838 -8.2252035 -13.885105 3.6977153 -14.000267 12.810082 18.245434 -6.665945 -0.46730423 7.209842 3.1997406 5.8508043 4.008689 1.0788333 10.182737 -23.159792 9.033106 -1.4051363 1.9046384 -20.147226 10.074714 6.421373 8.39574 -9.17091 -9.690881 -1.8914105 10.321654 3.1349812 -3.952878 12.112836 7.0021763 18.132967 -11.15633 -5.628991 -1.4585454 7.805046 4.773438 -6.647486 0.58128875 14.493014 -2.5002887 4.862991 3.3012612 10.503579 8.463701 -12.7371855 -2.768656 -1.6585178 -2.9275727 -0.13690361 -0.62220234 7.122535 23.19516 -18.395475 -5.594406 -14.501058 -2.3490942 13.291157 -2.9774852 -2.0487833 3.3397233 12.517317 15.312164 17.715761 -0.46005392 -25.49833 -0.40724096 10.598308 -23.295197 30.766834 17.037943 -4.5623293 20.871384 15.819518 0.088635236 -19.90067 20.698275 27.670292 -0.1321306 7.0957303 1.2645139 30.592981 17.145422 -2.5890586 -5.7205243 3.464558 18.229519 28.29778 -25.87953 -7.6908016 26.489574 -24.768774 4.2557325 15.949378 -0.28448066 -25.706285 5.1952696 -7.6053157 5.1652527 20.444466 21.578102 25.762913 -13.2867155 -16.054028 1.5669535 -22.508743 -11.592116 8.188994 -12.004856 31.590324 12.770567 -16.925003 -2.224971 6.1882076 13.5521145 13.004407 -5.555906 0.770867 -7.6176705 26.266386 11.66331 -4.802969 -7.040856 3.4173136 -3.1203387 -8.034656 -1.0384189 17.111446 2.875998 -3.4776165 -3.031466 2.5489323 0.54653174 17.27316 13.473551 3.9758022 -6.316459 -5.270826 6.8788247 4.0602136 -1.7857435 -2.2018168 -2.2792506 -9.622317 -10.368128 13.087676 17.380022 2.5127504 2.428497 3.3316057 -3.1926436 12.409765 13.838501 4.9608035 3.498371 -0.3390678 2.3755417 1.3129348 12.683751 -7.0547533 7.7538867 13.551386 -1.3057543 -4.115935 -7.107178 -9.510377 9.120824 -19.012789 -9.232968 -6.370882 3.747766 -0.4124295 -1.0073091 0.9580804 13.240588 -9.279797 -6.8007755 0.48827288 1.7426679 18.815105 -4.2038355 -4.7077527 -5.6861377 5.2377067 1.7137897 -1.4294667 -5.085895 12.753383 -2.8726225 0.76851535 -8.909154 -4.9640455 -1.6171823 16.088808 8.588306 4.425129 1.0759896 -3.2355998 7.628669 5.662225 -20.212528 -5.5147076 -2.6249402 -2.6875596 -11.09241 -4.8376484 -2.0309618 7.1365466 -2.5922472 9.218529 2.7258234 9.180105 -7.8079414 -0.4068463 4.925264 13.461985 -0.96703964 23.317442 6.402923 -3.421285 -12.710499 -0.7434227 1.5335302 -0.7562144 -4.9483542 -7.7786584 0.942067 13.423064 -9.945777 -0.1379804 -6.6788535 10.514043 -5.601199 16.579058 -4.0004616 16.015888 -7.715661 1.6602217 -19.96675 -1.8777084 8.246318 7.079384 8.718928	7-methyl-3-oxooctanoyl-CoA is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 7-methyl-3-oxooctanoic acid. It is a methyl-branched fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from an octanoyl-CoA and a 7-methyl-3-oxooctanoic acid.
11966222	1.1907165 2.1364355 0.6567487 -2.2238026 -0.3059953 -2.84268 -0.8984547 1.5167319 -2.049818 1.4689425 1.8930492 -3.2917907 -0.48302773 -0.81233674 -1.044491 -1.8132645 -0.41627604 -0.3564935 -3.0439956 1.1244503 -3.4795768 -3.0655973 -0.2525062 -3.4542 -0.9188319 0.8348572 1.3004519 2.4026823 -1.3257726 -3.1669433 -0.6916698 -2.8845053 -1.248867 2.674414 2.058589 1.9071692 -0.3869778 3.2123954 -0.7840437 3.4436605 -1.7431574 -1.123985 0.14685868 -0.37476927 -2.9618132 0.8623136 -0.23107006 0.56147456 -0.12809397 2.3390126 2.489257 1.2406424 1.7273488 1.9094694 1.3260512 -0.6501573 2.2100668 -0.47057843 -0.72293556 -1.1178662 0.5440095 -3.3292696 1.9117103 2.9493084 0.71816486 0.48608735 1.4652876 -1.1167486 0.9323467 -0.19945428 0.83564734 0.9447405 -2.7817376 0.44419587 -1.9761603 0.1871549 -0.8359155 1.0940975 0.36530015 0.988358 -2.1926904 -1.685699 -0.17321149 1.6276687 1.1567979 -1.8257971 0.7927054 1.9047151 2.4619703 -0.090773955 -0.20725931 1.5056463 -0.40434322 0.2704969 -0.39549643 1.4996822 0.082570076 -0.22999862 0.4727599 0.12921326 1.7337759 0.27067125 -1.8982497 -1.9355403 -1.868824 0.5632022 -1.1638277 0.43669665 -0.44941804 2.2883883 -2.0624332 -0.6534525 -3.040605 -0.3508321 0.81283677 -0.35187232 0.3812287 1.4274027 1.7766111 1.5351024 2.9872537 0.14391658 -1.797544 -1.0651134 -0.16311878 -2.1684942 2.5907316 3.6283784 -0.89068323 0.8960203 3.4034495 -0.7686745 -2.6462874 1.608743 1.9264435 -0.6741905 0.08560748 0.26095182 5.296083 -0.11148513 -1.8047439 -0.58465695 -0.9296385 2.4322338 3.443089 -3.890921 0.06828449 1.8919988 -0.7712768 1.2686523 -0.0032476112 0.1485788 -3.6218898 0.4652636 -0.23360471 0.15909033 2.8827016 2.4245155 3.1219447 -0.31170702 -3.8316562 0.9329009 -0.8361048 -2.6757534 1.5611997 -2.107661 2.927399 1.2477281 -2.1163106 1.8788857 0.5489085 3.352547 0.6322079 0.8342142 -0.5550329 0.114632785 3.6077096 2.8039153 -1.5392691 -4.534312 1.4821821 0.09246064 -2.2907887 1.013382 1.9247024 0.37571913 -1.9037424 1.2323337 1.832604 2.678701 1.8831916 4.398887 -0.640552 0.33622402 -1.0987171 0.67900914 1.4996722 1.3904577 0.4350791 -0.55685616 -1.8103724 -0.43029627 1.0262344 2.3236334 0.28187177 -0.9704551 0.59204644 0.21503946 1.3383522 1.9272468 -0.30390978 -0.34064966 0.53322625 -1.1933954 0.39068615 -0.43766558 -2.295435 -1.8721708 1.4928114 -0.8357096 -0.6791694 1.67185 -0.93619305 2.279259 -5.1429954 -0.09504439 -0.90166676 1.2474375 -2.2445786 0.8312184 0.44459304 1.0753022 -1.2543938 -1.9781101 2.1960864 -0.20285773 3.2015882 -0.7998391 -1.4060638 -0.49459288 0.94359267 0.3141717 0.7652032 -1.0111774 3.0148025 -0.28857556 -0.31422934 0.53182775 -1.8894581 0.4823445 3.0005925 1.1748013 -0.77219343 1.3749408 -0.46102893 -0.68915814 2.9633586 -1.1000364 -0.7756055 -0.65730727 1.7375941 -2.0115905 0.2185308 -1.3450663 1.2242512 1.7980201 0.35368386 -1.1845565 2.8507798 -1.1063237 -0.09677577 -0.64054525 1.3487567 1.6879575 2.1849654 1.2089219 0.266984 -1.0297945 0.2499103 -0.8594271 -2.128499 0.2728817 -0.23469795 -0.1361641 3.0979004 0.3060502 0.765554 -0.8563734 1.3353325 -0.33343577 3.7616186 1.089854 2.8418925 -2.4060445 -0.42972955 -4.545977 -0.4132571 0.47187647 1.7846792 1.9106474	3-hydroxyhexanoate is a hydroxy monocarboxylic acid anion. It derives from a hexanoate. It is a conjugate base of a 3-hydroxyhexanoic acid.
15546	-1.4477794 5.2373414 -3.3828814 -1.9416382 1.9821739 -4.373281 -7.737496 2.7027867 -1.3772326 0.43285823 3.720717 -4.3399568 0.04672537 5.427074 1.6885383 -1.716779 2.3919544 1.4676849 -8.473924 2.7923586 -4.0332127 0.031122029 -0.2680918 -3.0528483 -0.21377993 -1.3659008 -1.6659123 4.4481773 -0.91125226 -3.9379058 -0.93555486 -1.0473903 3.8726091 3.5776815 -0.29309103 3.8316903 3.415993 0.34884372 0.92309064 -1.0141696 -3.046053 0.8279794 1.643711 -2.6916156 -3.728376 -0.86138827 5.9984684 -4.1689687 -0.18688112 -0.29365373 4.533664 0.6056953 3.1716092 2.2006433 -2.658616 0.13869189 -2.849938 -4.5755434 -5.312278 -2.0859811 0.9647815 0.26644057 0.81101984 1.5608879 -1.8076212 1.4671948 -0.5779597 1.9870944 -2.017122 3.8222575 0.526633 1.9877263 -1.6145668 -0.89627874 -1.7040769 -0.05310102 -1.0386693 3.9385083 6.1685967 6.8596535 2.368867 -2.8727696 1.5939504 1.4306197 -3.0615761 -1.186069 1.7202985 -0.052633554 6.002517 -2.4255016 -2.0990095 -4.9153075 0.06316494 0.6614293 -0.7422865 2.2863638 -1.0682042 0.675416 -5.1688094 0.51440597 -1.29606 -1.7146087 -3.9194589 -0.465243 2.1012971 0.2800871 2.074517 -1.8175075 0.19679186 1.3864373 -1.3810273 -3.6391323 -2.4121509 -3.1715484 5.2911773 -2.147921 3.0531805 1.9817957 1.4548153 3.5270348 1.5402212 -3.7681708 -5.7720523 -0.79661345 5.007493 -2.9579847 5.0030947 3.0144224 1.570546 0.91885006 4.1503367 0.34332696 -6.1763015 2.8847163 6.4758406 2.3185048 -0.60012585 -3.3277507 0.90493023 4.2518773 0.6236581 -0.9786595 0.82479197 2.159857 7.405715 -4.548836 -2.337181 3.7614717 -5.156044 -0.67683685 8.0381365 -3.717635 -8.625215 0.4023692 -1.7431467 -0.3826175 3.3061862 -0.33860007 -0.37686306 -4.9630976 0.5693791 -1.2014657 -6.0517683 -1.9497036 3.0876102 -5.3768883 10.255321 2.7388427 -2.2108781 -2.6383138 -1.4143549 -2.8609269 7.392849 -1.9340804 3.8529768 -3.2267406 2.4711967 -2.2691991 -2.664389 0.52564585 5.352194 -0.21499567 -2.3585906 -2.8389251 4.670156 0.32914317 -5.566274 3.3747303 -0.8728198 -0.4232015 8.202381 -1.2496277 -0.8123329 -1.8860667 -4.2685003 -1.626874 0.020648926 -3.045426 -0.790887 -1.1354294 2.6161814 -7.763632 1.0005949 1.168098 0.41093087 2.8056293 1.3794134 -2.9271965 6.4117064 1.9550169 -1.0886467 6.863378 2.7940006 5.1341305 3.1705973 1.4102862 -1.2668885 3.1038513 -2.4977877 -1.858422 2.7863202 -9.97029 -5.010192 -2.1828406 -4.77823 -0.58881444 4.290173 -6.108174 1.8732567 -3.7978244 1.5727996 6.985641 2.1053631 -0.1790945 -1.4011803 0.8128037 -0.5868105 0.458939 1.7290009 1.1704019 -0.026714727 -6.5731263 -3.8213031 1.7842517 -0.7671173 -1.6301751 4.397539 0.73071325 -3.769835 1.3672761 2.2052143 4.6189733 4.5705338 -1.7050776 -4.420436 0.5980232 2.7633405 -3.4761915 1.1688346 -4.95158 -0.12561485 -1.1021812 -4.0013847 3.5445495 -4.1685867 -2.0195622 -2.5597064 1.6982026 0.3432005 4.053887 3.445225 -1.6681764 1.7347718 6.2086005 8.195337 -4.5016255 3.0603557 3.4240875 -2.1923115 -0.81709397 -4.759674 -5.320506 -3.50261 5.164654 2.3912368 -1.5806191 3.0602384 -1.3382317 0.71905625 -2.3506346 2.0723522 1.2586381 4.166277 -3.700699 2.3928182 -2.7583861 1.3071688 3.1993957 -0.70816135 1.2609009	Chloridazon is a pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a phenyl group at position 2. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyridazinone, an organochlorine compound, a primary amino compound and a member of benzenes.
445650	-0.3313714 6.9431195 -1.422088 -5.785396 1.5928476 -8.06291 -6.7780256 4.7569838 -6.866539 3.545745 7.498446 -6.0402994 3.5767937 2.3705378 3.0856507 -4.371036 2.524007 1.5165176 -8.194897 4.9944243 -5.4142303 -2.8645515 -0.41364488 -8.791679 0.14413264 0.018331856 2.6806974 7.76613 -3.8274703 -7.2492857 -2.10999 -3.1112819 2.7209578 3.681043 1.5000851 5.50105 3.9124196 4.9790645 0.97277486 3.7314157 -3.5245245 1.8604766 2.5968225 -3.90542 -4.5757923 -1.4452133 5.6613884 -1.9671731 -2.9972787 2.3364549 7.7438602 2.2957933 2.1693773 3.5682745 -1.6415015 -2.5709047 -2.171459 -2.8095064 -1.7738084 -0.6681281 0.33494192 -0.072339065 0.53471446 2.8710172 -1.0926459 4.1797347 -0.55574924 -0.80405766 0.788495 -0.79207766 1.5817604 3.3158 -4.639296 1.7003381 -3.3540404 -2.3880982 -5.3366876 5.29828 4.710484 7.3533883 0.858181 -4.454976 0.054675743 1.6867142 -1.4422491 -2.0975776 -1.4898971 -1.5506632 6.9089184 -2.8505816 -0.66045874 -4.301697 1.4956475 3.181174 0.95022357 -0.58966464 1.2359132 -1.7373941 -7.963326 0.86430895 -0.86577815 -1.7247448 -4.6400237 -2.4925857 -0.12614185 1.9889203 -0.36348128 -5.642568 2.5861647 2.6619813 -3.2486932 -3.4012825 -6.4665546 -3.5768118 3.4662652 -2.8563352 4.12241 4.6401873 -0.029218376 6.9762635 2.680883 -2.1600728 -3.2700822 -1.847494 8.584173 -7.6932464 4.961516 7.348626 -0.061686292 1.495743 6.2550745 -0.42704394 -7.0219703 1.4240854 4.7126174 2.1368406 -3.481653 -6.4751296 4.9223537 4.672095 -0.8573335 1.7600025 1.2577302 4.433806 10.500644 -10.321471 -3.4784002 3.4293394 -6.2905483 1.5591646 8.339014 -5.9397497 -10.990719 2.868164 -1.4491968 -0.44388083 2.5946102 1.2997096 5.719488 -7.3037477 -5.1547117 -0.16431287 -3.2498276 -3.7667313 6.989148 -2.180155 9.34958 5.964094 -4.6686077 -2.0327654 -0.17355794 0.9998784 5.011325 0.713419 2.1310856 -3.1090293 7.87608 0.14758587 -8.331594 -2.4370205 8.73989 -1.9010221 -7.141776 0.29761147 4.496236 2.4991426 -8.3899355 1.2770507 -2.8641863 1.2912029 8.996241 0.67641306 0.37949622 -2.940475 -3.7052045 -0.5230228 6.547892 2.7556994 1.8641052 -0.79201335 -1.1902728 -7.8761096 2.0743887 3.7267091 -0.17633627 -1.0042136 2.1866813 -2.4891393 6.868692 2.4320977 -1.0257993 7.430923 3.8848643 -1.3657402 6.7086897 0.027882434 -5.363714 -0.7417417 1.7665544 -3.0551276 2.0283535 -2.784031 -9.879824 -0.47725582 -8.56146 3.1190004 4.2726345 0.75733453 -1.189517 -0.61216784 1.6653613 8.694062 -0.22577915 -4.186308 -2.9209774 -0.25652814 -0.9939636 -0.121365905 -1.4654745 -1.7929301 -0.023464099 -3.262077 -1.6851588 -0.60558146 -0.012388403 -2.047851 1.5874896 -0.58032984 -5.763478 3.967544 3.9899857 6.008391 1.9247487 -1.142045 -4.014759 -1.2149458 7.386173 -2.9785843 -1.4605187 -7.4270673 -0.31564826 -6.112748 -5.9390106 1.3197758 -5.3983197 0.090610445 0.19127315 -0.13775244 2.826702 1.0201173 -0.32830945 -1.6418821 3.4290955 7.5594583 6.272303 -1.319543 1.2691712 5.713462 1.0286832 -0.72581273 -9.100753 -3.9755445 -2.194632 5.688701 4.4710665 -1.559452 4.725596 -0.9172788 5.5299163 1.1153948 4.343489 0.48092908 5.7807145 -1.0684562 1.8645754 -5.240846 3.028833 0.95468056 3.1951501 5.4429264	4-(4-styrylphenylcarbamoyl)butyric acid is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxyl groups of glutaric acid with the amino group of 4-aminostilbene. It has a role as an epitope. It is a monocarboxylic acid and a dicarboxylic acid monoamide. It derives from a glutaric acid. It derives from a hydride of a stilbene.
91826535	0.9503898 4.190356 -0.533261 -2.7048244 1.1036658 -3.8272169 -4.2205377 2.6828141 -2.809585 2.1359668 4.2359657 -3.6586905 1.1052473 1.2090219 0.84337646 -1.5106052 1.0710381 2.0456767 -4.8769827 1.0937452 -3.137341 -1.1669118 0.40121353 -4.9824996 0.2856058 -0.08688466 -0.92916024 4.664768 -2.429158 -3.5270646 -0.018625062 -2.6667829 0.7308169 2.6628761 1.29451 2.4574282 0.66966105 3.7502503 0.24149838 1.4049351 -1.8370166 0.0077604204 0.72063446 -3.1316824 -1.9969944 -1.2748979 3.0554883 -0.5265444 -0.9850646 2.9723287 5.0535703 0.1465915 2.445122 2.2482405 0.24601534 -2.378606 -1.1843033 -3.60928 -1.9792836 0.3167097 -0.61547524 -1.9864819 -0.23312855 2.7657537 0.45718384 1.7902753 -0.3250956 -1.4526892 0.777205 1.8553494 -0.19057637 0.3251867 -1.5487884 1.8219982 -1.5492891 -0.20946912 -3.4547868 3.2629461 2.6784782 3.4705758 -0.39986965 -2.3890953 0.6276884 1.1276476 -0.7068742 -1.6574335 0.9312234 0.7003731 5.385566 -1.3012532 0.15068027 -1.1027644 0.17571013 0.9800883 0.29878956 0.043210015 1.26275 -1.2739182 -1.1793312 0.24554878 -0.58371973 -0.41993472 -2.6440349 -1.2700326 -0.20615464 0.97889453 0.8336291 -3.2851944 0.37810877 3.3777795 -1.7969719 -1.6055881 -3.441447 -0.5428864 3.844266 -0.81440175 2.1887283 1.6425405 1.3923439 2.9334307 2.3873532 -0.75045985 -3.1833382 -1.5293118 3.393688 -4.9762435 4.0435867 3.9667368 1.3004098 2.277184 4.3583846 -0.32984236 -4.3088007 2.6521108 2.882979 2.4240854 -0.78404546 -1.0545715 3.0442123 2.6288474 -1.8962157 0.17952064 -0.5708487 1.5930663 5.385165 -5.158654 -1.0307484 3.4237611 -3.895081 2.1019258 4.116381 -0.9281162 -5.086674 0.80742043 -1.6026155 0.83375514 2.9975746 2.0397806 3.2832034 -2.8861444 -2.7959006 -0.56395084 -2.578868 -2.4380422 4.0851655 -1.9219596 5.712983 3.5626707 -4.64868 0.6871573 1.9974114 2.320046 2.197783 0.3527434 0.8293351 -1.5361688 4.8121266 1.5049653 -4.1537585 -3.0790148 3.5122712 0.18942854 -3.5940406 -0.7148029 2.3125672 0.76990724 -3.7230785 1.540857 0.008053863 1.7821609 3.5077424 2.1137214 -0.8364561 -0.026973907 -2.915974 -1.3528317 2.3011026 1.4856513 0.73801404 0.53214383 -2.5027559 -4.49173 0.5844094 2.612412 0.5457861 0.37354273 0.91368955 0.18734014 2.576666 2.88866 -2.659861 1.9904084 2.3206182 -1.8066516 1.7185752 1.6641383 -2.626735 0.38058898 2.109989 -1.3411685 1.184633 -1.4934055 -4.5523157 0.07475481 -6.1840553 0.9344403 1.2042915 -0.89822733 -0.074824035 -0.28251272 1.5873876 4.900916 -0.33541143 -2.4542031 -0.5061007 1.1113741 1.6078143 0.3147974 -0.60888183 0.3968637 0.9819064 -1.3483025 -0.0037094504 0.18330628 -0.85491806 -1.9964331 2.4041736 0.9438482 -3.2949755 2.6539621 2.3541994 2.642651 2.156722 -0.6122241 -1.5690833 -0.4995299 1.9772377 -3.0632572 0.15789238 -3.5795078 0.628318 -1.2546955 -2.6536179 -1.1662209 -0.5362797 -0.4783055 -1.2092625 -0.43302965 2.04662 1.3670143 0.32786942 -1.7968407 1.5652431 3.7905362 5.095728 -1.1273267 0.45934945 0.87188745 0.73171276 0.21324614 -3.6617036 -3.8494966 -2.7602715 2.8105106 3.0007792 -0.43669263 2.6882703 -1.7154078 2.6967726 0.5090713 2.7433481 2.0326328 4.296667 -2.1353388 2.2575657 -3.5307271 1.2796959 -0.22323616 1.4157344 3.4608274	Butamben(1+) is an ammonium ion resulting from the protonation of the amino group of butamben. It is a conjugate acid of a butamben.
131142768	2.3724859 2.1955795 -2.3410997 -1.6857376 -2.5156465 -2.0274594 -2.8587801 0.8068546 -0.7151769 2.6584432 1.452361 -2.9576602 0.9067676 5.5568886 0.6086462 0.12391248 2.471451 -1.4868995 -3.265603 3.8924284 -4.2218466 -3.49301 -3.7734177 -2.1610804 -2.922859 0.98525226 0.6954291 5.8461623 -1.0880625 -2.8083098 0.28484115 -0.278565 -0.15362212 3.9242702 3.9536536 1.5121746 0.39777774 1.6083775 -2.4444396 2.3545728 -2.6243021 1.6111666 4.907129 0.16702858 -1.6749632 -2.1758351 2.5403745 -1.3345879 -0.86206853 2.785878 3.316728 -0.99194586 1.3457824 0.38067493 1.5483416 1.9760588 1.0715648 1.568866 -0.08222669 -0.3440425 1.4076608 -3.264504 -0.23545961 4.2887187 -2.3325927 0.30310592 1.0420455 2.0368268 0.467336 -0.47582227 0.40199363 3.2577326 -2.0338118 -2.4128442 0.683236 -2.2724526 -1.4061859 2.808168 2.200162 3.1367664 -2.1209416 -0.95565784 0.94777775 3.8072982 1.6940067 -3.7694678 0.43794855 -1.5275378 6.376588 -2.2422693 -0.6163713 -0.8932522 -1.0578878 2.1127522 -1.162116 3.0420368 -1.0307385 0.21889815 -3.1078625 -0.103746325 0.326312 -4.252017 -3.209955 -0.71180564 1.9006923 -0.21235782 -3.5844631 -1.8704503 -1.8085854 1.7687697 -2.078636 -0.9124676 -0.4462296 -0.06261265 1.6240593 -2.3869293 1.0312645 0.93157744 2.4338675 3.0650015 0.6188298 1.1686581 -1.0481582 -0.76837623 2.294 -4.1771536 4.60716 2.3202834 -1.7576376 2.5962896 3.8386657 1.6281524 -5.3470097 0.7798768 3.8625977 0.9301486 0.74549973 1.8596631 4.492593 2.7920668 -1.9536275 -0.29664057 -0.99102616 2.6617131 1.7422986 -4.257653 -2.1304858 1.8775456 -2.5437193 0.7552533 -1.7574192 -2.3074877 -3.7471192 1.6340331 1.7939519 -1.4812224 2.9706535 2.2349284 1.375902 -1.820569 -3.0500753 0.3535867 -2.5110617 -2.5821748 -2.870496 -2.1642845 2.5016959 1.2183672 -1.119009 -1.4061677 -1.5011418 1.3393744 1.2827893 1.0491836 -0.9104837 -1.3467062 0.7200454 4.4170804 -1.3964207 -0.92666006 2.0315614 1.4174249 -2.249968 0.41971108 2.6649883 -0.13856556 -1.9498088 0.45157433 0.48040316 2.1591027 3.60375 2.5089324 2.3366015 -2.6544886 -0.57712007 0.0247259 1.5706216 0.02122283 0.87280834 0.6130862 0.54596424 -1.0053802 2.3769007 3.3956616 -0.27113158 1.5435036 1.7343882 -1.0749187 1.656844 2.7528112 1.5286883 -0.3333148 -1.6677834 -0.39374477 1.6947308 1.3704045 -1.0427101 -1.1840522 0.019448116 -0.9594525 1.4014361 -1.0482857 -2.3577547 0.65434337 -2.1425135 -2.4488235 -1.1290574 0.99809486 -1.5061439 1.6457853 0.3739152 0.6724163 1.4419409 -2.0857253 2.197195 1.0105025 1.2859166 0.53803444 0.6222259 -2.5935078 -2.2931235 -0.8199886 -1.2975923 0.7860972 -1.431928 -1.4535782 0.3765859 1.1744552 -2.0767877 -2.607126 1.627367 2.2915912 0.17079118 1.2752815 -0.9725859 1.8859168 3.3542933 -1.9857974 1.1157398 0.32426327 -2.5073023 0.44405657 -3.1519113 -0.9053898 -4.0168977 -1.1481392 1.9781593 -1.0120958 1.3522629 0.062868364 -0.56851184 -0.35132438 -1.1721381 3.3530025 2.1536758 -3.406175 0.25149074 -0.21264163 -1.2693558 -2.688397 -4.8961143 -0.5826839 -0.23911497 1.3095298 1.7455496 -3.586192 -3.198391 0.46817034 2.225295 1.3137753 1.8252656 -1.0715928 4.548924 -1.5524435 -2.4380112 -5.544233 -0.05715984 -1.1558388 -0.11543505 2.7018712	(2R)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanoic acid is a monocarboxylic acid that is propionic acid which is substituted at position 2 by a 4-methylcyclohex-3-en-1-yl group (the R,R stereoisomer). A secondary metabolite with antifungal activity obtained from the endophytic fungus Pestalotiopsis foedan, obtained from the branch of the upriver orange mangrove, Bruguiera sexangula. It has a role as an antifungal agent and a fungal metabolite. It is a monocarboxylic acid and a monoterpenoid.
86289812	-0.30893058 6.277511 2.8270352 -3.016359 -1.3333374 -15.392475 -0.27215353 1.3212588 7.6797748 3.7244713 0.24179482 -6.0791388 -7.2409286 6.8638825 2.4545844 -0.9175063 4.9446926 -4.904869 -21.493376 8.643175 -6.7453284 -13.23761 -7.6758413 -6.031804 -8.557164 2.880694 1.4071792 9.103603 0.14654207 -5.6533284 2.377501 -2.9557352 1.2570101 8.726865 16.590458 1.158494 -4.825146 9.9023075 -0.7341319 1.3947741 -9.593738 1.2344359 -0.49714798 -0.62604845 -5.089924 -1.2025787 -0.2242985 5.1004276 0.35862178 16.880466 7.073619 -3.1792228 8.108395 0.23935209 11.476219 -0.46109653 -1.6119258 6.626528 -2.6937003 -1.4292135 1.260762 -7.8655615 1.3996028 8.942118 -4.306314 -0.5086181 3.4915235 3.7741976 1.3442959 -7.4519205 -0.1758725 5.64612 -9.993269 5.1306834 -0.1861089 -4.8061953 -13.418583 11.267672 -0.17380956 4.396979 -9.802205 -5.3006816 -3.4720595 4.235959 4.651045 -3.6611588 7.04072 1.8297153 9.598345 -4.89428 -1.0777459 0.14912342 1.1275667 1.7481768 -1.5859998 -2.3700604 5.9754 2.300211 1.492637 -2.7443364 7.630718 -0.88339686 -10.427552 -1.8088053 5.084696 5.048402 -2.2765863 -0.5333441 0.23776478 5.892626 -7.2542057 2.828126 1.7797656 -1.4865854 10.822939 -7.3427434 -2.8257103 5.1839347 8.836468 6.971544 8.930503 2.4552462 -9.513771 -2.7727726 3.9221165 -18.493795 14.348749 8.575375 -10.694205 6.6312966 3.2071323 1.2271018 -11.739101 12.274974 17.686008 2.7873898 4.7630086 -0.16005394 14.009974 10.9261465 -7.790169 0.2703604 0.98958635 3.9459894 17.58 -8.590953 -7.6525054 14.124495 -11.965834 2.4371438 7.236556 3.1661582 -10.52574 3.371034 -1.2715778 4.7940083 14.9824505 9.889099 17.145227 -5.4616394 -16.940348 1.4854875 -7.242522 -3.4500613 2.8835037 -2.171543 22.047653 9.4530735 -9.0753145 1.1960028 6.451831 11.312984 3.9217741 -0.21156958 -3.1094224 -0.59509337 12.365776 10.822455 -5.494229 -4.1504664 -5.368174 0.9158117 -9.33192 1.4550573 3.3627028 -1.6966351 0.9841841 -5.589311 2.876899 2.2992237 6.6038504 8.686937 1.6260934 2.379595 0.82138 5.003398 2.5284038 3.1298006 2.8962667 3.107814 -0.82259965 0.41306108 6.1414013 11.26778 4.6631503 -1.4647799 -1.2347797 0.2152099 0.36487877 6.6163096 2.0637991 -2.681641 -6.7793965 -5.220619 -4.0593047 6.1813283 -1.9101021 -0.30586374 4.906137 -4.7107353 -2.4173229 -0.111285076 -2.3364053 8.050646 -7.339055 -5.9707346 -9.174171 2.9730978 1.6374196 4.0046897 2.7641947 2.1171494 0.41923264 0.060165375 -1.2451231 1.2396381 12.182082 -0.023940757 -10.297435 -5.243378 -4.4396186 -1.3331811 -1.0505002 -0.7026794 7.3325825 2.5116465 0.45620537 -4.4539804 -3.321495 -2.0959122 5.4564314 2.3501387 -5.6688237 3.9408722 5.6873755 5.896144 2.618079 -11.563164 -5.261001 3.211184 -5.7700934 -4.6808677 1.2604772 -0.6877041 3.0167716 -1.9347079 5.585572 0.53529793 8.317003 -1.6048888 -0.7327938 -1.2416139 1.2336651 0.5050969 12.318582 11.976341 -1.1353709 -6.3999043 4.6496716 2.4635313 -2.033114 -2.9317076 1.103893 0.5531041 7.535616 -6.0353794 -5.326088 -5.210652 10.6181755 3.523233 4.4167085 -4.3285956 15.764803 -3.0228858 1.8217952 -14.622336 -0.2786588 -3.111581 5.6659985 4.7922125	Glas#1 is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#1 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#1.
16019997	-0.5231922 -0.048579995 -0.29155764 1.0598277 -1.0859933 0.88068 0.37453562 -0.68856794 -0.78216374 1.0191187 0.70379275 -0.46698838 1.6372576 -0.38767925 0.68859696 -0.72488225 -0.036230817 -0.5082022 -1.299904 1.0880868 -0.2960291 0.95565706 -0.7552631 -0.3758888 -0.8428533 0.16514885 -1.0112901 0.17359999 -0.19211018 -0.9025001 -0.76918757 -0.2009586 0.622915 0.79230636 0.847472 -1.1863749 -0.25615492 0.68444514 1.6366398 0.09273142 -0.3707422 -0.6047714 -0.37368217 0.40646482 -0.41070437 -0.24502012 0.6034901 -1.1264336 -1.3948618 -0.85543764 1.1352644 -0.7524564 0.36320657 0.45239094 0.7771393 0.7378524 -0.8184515 -0.17037532 -0.62216675 -0.43505877 -0.04648846 -0.035001017 -0.18591997 1.0248061 -0.36339056 0.81591815 -0.3348687 0.107497655 -0.10521753 -0.111765265 -0.23111457 1.4266189 -1.2220312 -0.43385556 -0.55580795 0.14203747 -0.61994755 -0.21734664 0.2914951 1.0249885 -0.01569499 0.32586998 -0.43107635 1.557446 -0.52717584 -1.0752798 0.24724945 -0.5129142 0.4672033 0.47074383 -0.05543663 -0.50880146 -0.14676866 -0.14986843 -0.65592223 -0.018784367 0.7503217 -1.1237032 -0.42410642 0.03679338 1.5547764 0.03747009 -0.52946997 0.25040197 0.66561246 -0.18310663 1.252264 0.0875867 -0.2884409 0.89828324 0.21090958 0.948581 0.23301032 -0.3817258 0.021166675 0.5008456 0.02640251 -0.9485993 0.46444863 0.16155864 -0.46464804 -0.5451237 -0.30001336 0.081623316 -0.42674166 -0.59042394 0.4808325 0.25041062 0.45287603 0.24913517 0.3324118 -1.2912049 -0.32439408 -0.36860672 -0.045085736 -0.6249181 0.49068695 -0.85473776 0.5248297 -0.22488262 -0.40622383 1.0749764 1.4616829 0.57007444 1.205149 -0.056529567 -0.7696255 0.7777766 -0.41217178 0.34174255 -0.18974338 -0.21589166 -0.655175 0.28047454 0.05572653 0.6968305 0.21537344 0.5351121 -0.6710176 0.17767203 0.52088225 0.39668506 0.3654105 1.1042521 0.3549672 -1.1442819 1.0984961 0.6890561 0.02556471 -0.01758451 -1.2572986 -0.1747795 0.08744897 -0.3753951 0.8906832 -0.3085364 0.64619476 -0.45848572 0.18567537 -0.8416784 0.00871473 0.057930425 0.031819128 -1.2588191 0.59828955 0.1274332 -2.3229795 0.0057768635 0.99460125 0.18304516 1.7543244 1.3654982 -0.29208416 -0.06369056 -0.093579054 0.5753075 1.5384235 -0.46673623 1.353392 0.030900449 0.5876482 -0.56315935 1.2418584 0.41843298 0.34273368 -0.7048272 -0.06520318 -0.4710992 0.37068355 0.785756 -0.65953267 1.7068605 0.6792478 -0.57369363 1.750254 0.5286791 -0.8181193 1.5893182 1.0619519 0.96434915 1.0601974 -1.5682514 0.8360249 -0.06503987 -1.5749028 -0.18459696 -0.45082682 -1.3179373 0.4102285 1.029314 0.10278307 1.6615024 0.42906258 0.15594733 0.6228557 0.107857496 -0.9653195 0.663239 -0.39310724 0.0061067194 0.9347148 -1.643785 -0.46033624 -0.061579786 -1.3411582 -0.69707197 0.36122936 -0.22928494 -1.5438612 0.059947938 -0.16609374 0.4913715 1.6462458 1.9145918 0.46354705 0.94804543 0.330226 -1.8609189 0.28553975 -0.25573313 -0.5365204 0.1327014 -0.81835824 -1.199955 -0.5731642 -0.8938982 0.7159728 0.22965479 1.0992097 -0.0284388 -0.7796961 0.11137888 0.15303901 1.5092111 0.7844022 -1.5223284 0.9883183 1.9681277 -0.05525573 -0.98363006 -0.532403 -1.3884633 -2.1016614 0.45329386 1.205446 -0.9185627 -1.0383813 1.0239525 -0.034126356 0.6065 1.237557 -0.41669402 0.34054327 -0.5047362 0.81972295 0.27292526 -0.1084827 0.64588106 1.3059112 -0.46045417	Carbidoselanidonitrogen is a hydracid and a one-carbon compound. It is a conjugate acid of a carbidoselenidonitrate(1-). It is a tautomer of a (methylidyneammoniumyl)selanide.
86290187	15.433641 29.56171 10.930466 -24.868122 3.6515217 -23.226812 -15.610016 19.45821 -20.136835 18.71488 34.723675 -24.65886 10.600585 -7.0077906 -2.0137694 -16.163834 5.018848 24.948507 -40.48784 2.492183 -17.32593 -11.069861 0.93900394 -42.266937 -17.775795 22.972965 2.084796 38.31405 -24.042027 -24.619978 1.6779993 -19.996872 -11.409208 21.003569 37.7399 23.56971 -10.929706 47.970554 -6.1239557 22.046572 -6.513726 -30.28957 -7.0261774 -16.312538 -38.099277 4.5188303 -3.5456638 11.657805 -7.252358 18.810053 34.927395 16.474121 25.855553 21.411068 20.315044 -28.286505 1.7983196 -3.7436128 -4.563361 -15.700155 -2.8846176 -40.39497 3.7315726 48.875946 18.066193 4.186685 5.546169 -7.859794 23.37434 -14.164857 4.294335 -2.219896 -22.679161 19.313467 -8.789948 7.69082 -13.866046 27.805943 11.472837 10.693673 -22.366823 -4.3245068 3.3035486 28.14576 6.5508776 -1.4435794 13.225619 14.481977 47.728065 -28.250217 8.535505 18.746052 26.637972 -7.479316 -5.7813363 -2.3542984 12.322871 -2.872124 22.118929 22.539488 22.85097 15.914881 -20.99939 -4.80975 -36.29098 15.637557 5.341234 -1.5674492 14.684307 36.0398 -18.593307 10.422561 -37.78263 -8.444987 5.1378913 7.0494013 -18.722904 15.703305 26.433304 31.649818 50.071064 8.150219 -16.930197 -1.3746392 25.016802 -66.082565 35.967022 49.80988 -0.6217629 35.825905 42.51462 -25.39963 -19.16057 18.708115 33.957565 -11.2053795 16.36029 9.811049 51.19891 9.093764 -20.421124 -0.047216147 0.3794779 17.69 43.800983 -60.912964 -12.922408 45.80153 -34.73018 2.9441004 9.649432 1.369055 -34.1877 7.3836083 -15.134734 13.91724 18.800592 43.786663 59.97022 -9.257878 -43.89096 13.096261 -20.864258 -26.441488 32.80242 0.114223965 23.533184 36.16436 -24.818346 27.726973 17.727976 34.627716 -3.7828288 5.349883 -9.464242 -1.602832 55.00171 18.289042 -34.766632 -39.860626 3.032359 8.431577 -19.051754 3.5765781 26.477486 15.585001 -7.341068 1.713474 19.806421 29.270317 6.9631515 52.364925 -3.5721662 -4.485453 0.860762 7.8180466 14.206313 22.244448 14.65247 8.091363 -24.782436 -1.7075721 14.4639225 13.710529 12.488361 -20.697428 3.239972 -3.9375381 5.876306 5.2992077 -17.91531 -1.8069702 19.863972 -34.285885 0.5477287 -5.355028 -14.518413 -11.542083 40.256035 -12.613509 -15.562217 27.687454 -23.082941 19.28667 -69.05623 9.776793 -24.146627 0.18668035 -22.096342 23.453588 10.618149 12.768053 -15.879927 -23.680292 8.775568 1.9429898 48.651623 -5.8434196 -23.514488 -7.574131 -2.7781982 -6.477568 12.521239 -14.287567 13.08535 13.348691 2.5932312 -5.174728 -12.000667 36.716194 26.212322 -0.9228639 -2.8066082 2.7781386 10.251652 -12.109894 27.500832 -28.355747 -26.557947 -15.67492 13.492796 -20.963322 -3.1458185 -18.684254 24.431677 -0.63725066 7.0135236 -19.363873 30.597975 -15.996922 -18.424978 -9.507763 7.1677847 4.784695 7.772523 51.774033 -11.806596 -18.868156 30.063301 -12.836049 -16.087664 2.1241744 -17.707348 -4.018709 34.72766 19.310354 8.204046 -16.270351 24.636374 20.75484 30.739151 8.89926 25.48842 -6.6454444 19.913582 -20.61304 11.642796 2.560711 11.479939 19.149868	1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin(2-) is a cardiolipin 70:6(2-) obtained by deprotonation of the phosphate OH groups of 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin.
135563652	6.7060924 13.425912 -5.8981056 -9.100652 -1.1565689 -13.601477 -17.477081 5.409146 -5.912913 16.238895 13.051801 -18.865118 0.4045556 23.392824 5.557892 -4.795721 10.271607 0.6784111 -20.763588 11.983842 -18.473871 -12.340466 -12.103827 -13.77908 -11.673793 7.977838 -0.50325173 29.299309 -6.7949524 -13.620292 0.51757723 -0.31381816 -0.08942069 12.911393 14.298057 6.5672226 -0.9884822 14.316122 -10.77485 3.4317734 -7.2555547 -0.4653482 15.964053 -6.7658653 -10.022065 -8.977062 10.298006 -6.876917 -3.1304474 8.705039 17.144981 -2.6298318 14.239867 3.344729 2.1925182 1.7992762 0.9462207 -2.7540543 -6.1346583 -3.979051 7.083762 -17.14137 -5.341566 18.882454 0.2977218 0.021223158 0.8197001 3.4384346 3.5445042 -2.11286 -5.9712305 4.994004 -10.93542 3.0425332 0.9005736 -8.890827 -6.4427333 19.415102 11.877259 12.064245 -2.3397784 -5.507415 1.7870276 11.449361 4.0047865 -11.246801 10.079728 -4.378425 30.59364 -12.209147 0.5641933 -5.566182 3.4178324 -0.9326215 -1.312372 8.46196 -0.6026312 0.72326595 -7.7472773 4.3169913 0.61004245 -11.513332 -15.378927 -1.8736598 2.1956007 10.638044 -5.6865177 -12.5226555 -3.4762132 18.295546 -15.8814745 1.9707755 -6.134948 -3.7629163 10.917311 -7.494442 2.3510156 1.8837532 9.106291 17.988266 14.681256 2.6077604 -11.892505 -1.1190479 15.56471 -28.062382 20.050673 17.003416 -4.0030365 14.743321 21.05468 -2.838093 -18.59357 3.1363175 18.205864 5.1112723 6.825121 4.0984826 16.14222 9.644068 -13.351106 5.271741 2.4859307 11.407526 14.602187 -22.38173 -10.701905 10.843518 -15.082364 3.7552307 6.1299863 -13.1490345 -20.446714 7.0472383 -2.9501913 -2.2092133 11.123356 13.607586 15.414456 -8.84023 -11.510867 3.4681106 -13.304542 -12.017013 -1.5343571 -5.0581913 19.338263 8.871074 -11.190338 -0.2621439 1.3862933 8.701614 6.6035137 3.2430136 1.1477636 -10.566626 11.899281 11.474611 -16.790495 -5.929862 8.451732 11.043695 -14.752706 -6.4674773 16.01028 2.9834957 -14.198626 6.5559254 6.456576 12.310375 18.554575 13.939656 2.3694267 -11.0019245 -1.7785572 -1.8450072 11.154579 5.982544 5.705594 6.5921493 1.4232169 -10.529934 9.117875 10.894616 7.1685486 5.5881796 3.6201515 -3.8323674 9.848682 8.913964 -4.97454 5.375773 0.18015383 -10.152594 6.5067697 4.2323985 -6.832543 0.3764179 1.2363936 -6.4830246 7.6619697 -14.883434 -14.447183 -2.3062863 -17.054855 -6.5533442 0.1567155 -0.48295838 -0.6768918 8.446891 3.8484342 12.416014 5.3938107 -11.677896 3.8629532 3.9971724 8.637225 2.1424196 -0.40963227 -10.56502 -8.071315 -8.127594 -6.026511 2.7189136 -5.7281766 -1.4173484 6.481287 4.404097 -11.474219 -2.0957882 7.386666 7.884563 4.3143883 4.5518513 -3.8116293 5.8685403 13.670133 -10.225195 -2.6606872 -6.738557 -7.4559083 -3.2448485 -12.795713 2.509139 -8.585225 -5.2256694 -0.14298756 -7.1214876 8.238022 0.96458614 -2.8822916 -5.723822 -3.701883 15.289157 20.185286 -2.606171 0.63992786 2.1180384 3.178222 -12.540399 -21.6063 -9.955952 -8.555935 9.221219 11.583107 -8.038533 -9.151297 -2.550309 16.007498 8.432792 8.15498 4.9810524 23.709799 -3.71878 -0.0083593 -20.47588 6.8909054 -0.4934325 4.2751513 13.973872	CholEsteryl BODIPY 542/563 C11 is a BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton is substituted at position 5 by a p-methoxyphenyl group and at position 3 by an 11-[(3beta)-cholest-5-en-3-yloxy]-11-oxoundecyl group. An orange-red BODIPY dye. It is an organic molecular entity, a cholesteryl ester and a BODIPY dye.
99531	2.476726 6.6995435 -0.8063104 -2.4817693 -6.2921996 -9.093512 -3.46967 -1.8735663 6.4193125 4.265505 5.72864 -5.8609824 -1.3284523 11.877513 1.438579 -0.43445477 13.671709 -1.4567032 -17.034536 6.2854795 -0.3703134 -14.607377 -6.999265 -0.7032932 -8.17488 0.30034655 0.7884103 12.119927 0.46487856 -6.2047157 3.4629 -2.2426376 1.7445302 9.040718 11.362569 0.8926534 -2.224685 6.037122 -1.7276671 -0.88523805 -6.698088 4.399798 7.333116 -5.8025165 -1.3981148 -5.127593 1.4117956 -0.25159746 -1.3342063 7.456071 8.7949095 -5.270641 5.9885025 2.745018 4.18132 8.387597 -4.2162256 4.582217 -2.1402626 -0.85205126 5.2082195 -7.057067 -5.3279986 13.208313 -4.612565 -3.1621945 5.695808 8.814749 1.9911144 -3.309269 -4.1631813 1.7267431 -8.553843 0.072956234 3.705666 -3.7734332 -8.309047 14.240932 4.7137556 8.96855 -3.7306514 -3.9325438 0.2434758 6.9638677 1.529283 -5.224206 3.6735573 -4.0449014 11.535506 -4.7107377 2.0941815 -0.035236105 -3.7069561 2.139896 -5.0403214 3.9804409 4.9842443 5.1648326 -3.1426587 -4.2891636 3.941197 -10.317648 -11.048775 -0.94674027 10.578253 5.051522 -1.5722308 -7.825166 -2.1957111 6.028228 -6.8940387 3.39293 2.0673852 -2.5403879 13.129388 -5.432788 -1.3116597 -1.7214764 8.104966 7.1436253 4.5699763 1.4802525 -8.020344 -4.4901752 9.520435 -15.546785 12.229454 3.6916432 -4.6213565 8.722415 1.4089313 3.332352 -10.654196 6.1349144 17.359644 6.161285 4.7129426 1.229918 10.683029 12.738286 -3.806869 -0.7520535 -1.8823947 2.2717319 8.368395 -5.951224 -7.7528644 6.248537 -6.980389 -3.0581806 1.966127 1.3331082 -13.398052 4.160985 2.0599093 0.31807703 10.569039 3.5873811 7.3294954 -7.527136 -9.475598 2.5687132 -4.0150213 -3.425384 -3.3303866 -1.1280448 19.421648 7.583799 -10.637127 -5.313463 2.9579847 9.20995 4.6983943 -0.3611146 -4.3758693 -2.8614132 3.7133164 7.6337285 -1.2904196 4.4435554 -5.5919347 0.6312004 -11.665973 -0.98380834 1.7086794 -2.3962889 -4.9908857 2.6590016 3.6864038 -0.448408 5.449006 4.123086 3.3874655 -1.9602575 2.601864 1.1117985 8.631791 -1.316588 1.8865969 3.3470774 0.45131236 -1.281772 2.8499484 11.192967 3.266627 2.6271336 5.305465 -0.7123688 4.629834 6.3380117 3.010034 0.12932962 -3.956 -8.091574 0.75626063 3.7304769 -0.69652426 1.0668494 2.6698055 0.907692 2.941961 -9.077643 -3.4683592 4.2265253 -3.0240872 -9.594298 -1.3264906 0.923521 2.7403202 0.9090944 4.711624 3.612498 3.2324991 0.3385651 -1.1017243 1.742395 3.0833166 0.4872545 -5.526286 -7.334421 -4.2668476 -3.1782954 -9.885281 1.2737486 0.3781207 -4.7096725 -0.555429 1.3579441 -4.1703253 -6.9417543 3.7157521 2.021179 -5.335541 3.0919595 1.8915863 7.83284 3.4766192 -7.241028 0.24740309 1.7472192 -7.323035 -4.1528945 -2.1296303 1.627872 -3.0090969 -3.5664964 3.4001012 0.18094504 4.422003 -0.6843324 2.7590425 -2.5916266 -0.6956766 9.316524 8.403263 3.3182838 0.60429573 2.9236631 -0.54383385 -0.77782243 -12.161939 -5.335706 -3.290847 5.046607 4.1860886 -7.6117625 -7.6122837 -1.170584 11.365006 2.6515265 3.9542136 -4.851435 17.72527 2.6021652 -2.988139 -15.670854 3.7026105 -5.5879655 4.1465764 9.301751	Bruceolide is a quassinoid isolated from Brucea javanica and Brucea sumatrana and has been shown to exhibit antimalarial activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a tetrol, an enol and a methyl ester.
132274119	-1.9758152 8.234139 -5.0807037 -7.8607407 -2.2862 -13.105198 -3.2888615 4.8707414 -6.73837 3.786197 6.5382237 -11.369814 0.34913594 -0.83870345 -2.204636 -6.7496176 3.9218218 1.3312948 -13.7013235 8.578709 -11.007201 -10.004878 -3.3938603 -11.283046 -4.766782 3.2847886 4.181101 5.2660775 -6.609477 -12.346781 -1.4706541 -4.507793 3.6820037 14.210674 6.2783804 9.541904 -1.9231278 6.6736646 -3.5607285 10.864017 -5.72971 2.7778153 2.4202042 -2.7160678 -12.924223 -0.82493293 3.7125149 2.0574071 -3.865569 6.2158146 10.4501 3.2858212 3.8820486 6.8772626 1.8579168 1.2878169 2.8275082 -0.6686308 -3.7505922 -3.675429 1.2899228 -4.1475 6.648479 10.004207 -9.332877 4.773961 5.838901 7.077121 -2.571839 1.6436714 -0.88934624 10.529457 -12.206536 -3.504979 -3.527075 -7.0410204 -8.018534 4.762816 6.831255 14.120816 -7.067848 -9.892707 -2.0283556 12.90673 4.9876075 -5.8171053 1.8945854 4.135975 14.099807 -3.1049917 -3.1219015 -2.580977 -2.8037903 10.452875 -3.7724738 7.208043 0.247537 -0.6533606 -8.9860735 1.7040302 3.179295 -4.8146033 -9.454789 -4.6787405 6.260615 -1.8041582 -4.4076715 -4.6350274 -4.2218757 11.953917 -7.4062815 -7.4715047 -11.083225 -2.3536098 8.408058 -7.0041842 6.998564 6.5378046 3.0616856 12.282319 4.49552 -2.7970521 -11.740356 -3.085214 12.985329 -15.462936 18.859676 10.8424015 1.0822581 8.275489 14.754704 -0.7343197 -14.3305 11.731021 17.278915 -0.65017307 -0.35190356 -1.6323233 15.775798 6.0258374 -4.7961016 -3.6863737 2.4270349 10.3179655 19.880585 -13.782548 -7.873069 12.530157 -10.105827 0.63841677 7.2018003 -4.596763 -13.34454 4.1471434 -1.098652 -2.9460976 14.739401 4.662593 10.254846 -12.118698 -11.878339 -0.633236 -13.600934 -5.805118 2.8794837 -9.91712 24.666918 10.684244 -10.577257 -5.8492236 -4.4575195 6.4169703 9.662197 0.91436815 0.4315072 -8.465354 15.635952 14.841415 -14.787497 -10.442102 9.326705 -1.7717283 -10.315534 1.6069775 10.407104 1.1600013 -8.183837 4.614543 5.067811 4.0724416 17.03746 7.636187 4.1573353 -7.3329577 -5.131359 0.41660008 9.665923 3.5789063 0.8098388 -1.8333424 -4.8406377 -10.67512 5.5301805 11.337859 -1.3125911 -0.9102271 8.584302 0.33479118 7.7677913 6.950562 5.875481 5.2519326 3.8826914 -0.07691409 11.034892 5.7812696 -9.974129 -1.0874403 1.2637612 -1.326942 4.6422415 -4.1355596 -10.081075 -1.143869 -18.851309 -2.3682232 -1.20851 1.5118301 -8.411136 4.8724427 0.35433385 9.279092 -6.2976685 -5.0331316 1.0332689 3.0176055 4.193325 -0.23633039 -0.95080894 -3.0099642 4.170429 -5.37882 -4.5763927 0.40224302 -1.1170807 -7.4631424 3.6690364 -0.6929021 -9.610081 3.4787505 14.8745575 9.056614 -2.1971843 3.267839 -7.6695814 3.885706 12.697638 -8.839558 2.781866 -5.60852 -2.9045625 -9.409614 -10.726854 0.61785775 -4.7691746 -3.3867743 4.2601027 6.219709 11.975834 -1.5450271 -0.39022917 -2.6596954 3.1572897 11.782683 13.309067 -5.066244 -0.95814186 2.4673278 -5.025228 -5.373606 -14.2358885 -4.975948 -3.5250373 7.4572244 11.199054 -4.265503 0.18954478 4.7675624 10.43148 -0.3438665 15.713565 -6.802554 14.585267 -5.119604 -2.6912446 -16.093771 3.538242 0.11726682 7.9253798 7.2334476	Piperacilloyl-L-lysine is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of piperacillin by the epsilon-amino group of the L-lysine molecule. It contains a piperacilloyl group. It derives from a piperacillin.
86289618	5.3564444 10.720434 5.325883 -13.145489 5.437613 -11.244926 -5.0263505 12.07299 -8.313552 6.3453517 12.834729 -15.464437 0.6529426 -4.9228654 -3.0372906 -8.205488 -4.82653 8.17154 -17.538292 0.31719792 -14.465873 -9.7860565 -3.0555012 -22.397335 -6.221189 14.623653 1.5620655 13.478265 -11.128849 -11.879561 1.876856 -10.241443 -2.6831188 11.445845 13.201921 10.433988 -8.205001 24.799736 -5.4475527 11.631693 -6.5452104 -16.481796 -2.3817198 -5.681648 -17.894081 0.61929435 -2.2412853 6.233401 -2.1946733 11.579572 15.774288 5.208204 11.587713 9.7348995 11.043753 -13.058191 4.6998644 -1.7703457 -2.1145158 -6.429608 -1.84849 -19.166798 6.594131 21.483013 9.692138 1.3899846 0.61560065 -4.260901 5.472477 -1.99478 -0.9261583 -0.64729947 -10.015267 9.922751 -5.20066 1.9880863 -4.7280574 9.149553 1.7583344 4.2133613 -12.869163 -5.6627407 0.76090133 10.816826 3.2647226 -3.0307913 10.432052 8.306004 22.233067 -7.2526317 3.4868681 10.147774 8.513509 -2.3243115 -0.45209542 0.72065294 4.714421 -0.49441683 9.220727 12.981745 10.993085 10.9288435 -9.460513 -2.884854 -13.784176 4.9945474 2.7620027 2.4848757 6.241707 16.902857 -10.696137 5.5373273 -14.44882 -1.1100748 6.775583 -1.3818663 -3.849906 4.8897996 11.676865 15.603976 21.175945 7.1325636 -17.9371 -0.75257987 7.4753 -25.479692 15.56698 20.717361 2.5643444 11.936672 20.196905 -8.780372 -8.569989 9.872437 13.326088 -4.7012014 8.383063 4.087065 25.902779 -1.2643181 -10.571372 0.5809342 1.2726498 10.674549 21.384922 -25.82629 -5.7461452 21.573528 -15.183864 3.369867 7.4255114 2.0264068 -14.208043 3.8627346 -7.9543343 7.0279922 12.568636 19.97149 25.765717 -1.791773 -17.696823 3.131347 -13.121329 -13.357389 14.590056 0.1889771 12.923759 13.730729 -11.229027 13.691848 8.668678 18.453245 -1.3319706 -1.6545719 -5.5650983 -3.1492584 27.0437 12.03087 -19.189028 -25.886766 1.5394413 3.2885568 -8.814285 3.0983062 12.458889 7.4175177 -1.383609 0.76551324 10.769986 15.846464 5.439343 24.021767 -5.7878513 -1.7386614 -3.1087015 2.6637058 0.7421881 11.57778 6.815558 1.935795 -14.473157 -2.2165163 7.761064 8.593056 4.523336 -11.2652855 0.28069198 1.8713324 1.4281453 3.844844 -5.768816 -3.9411986 7.120668 -13.681926 -2.646242 1.2056835 -12.965453 -0.85754055 17.209812 -5.9316077 -6.381928 8.976461 -8.078344 8.12921 -30.056982 0.9139813 -9.408793 0.16865033 -12.487545 13.638873 -1.7579343 4.8122067 -10.788511 -7.215364 3.5191844 -1.2119833 20.201551 0.8628779 -7.3984985 2.9016466 1.4681163 -4.29089 6.7644567 -6.867715 10.567937 5.090136 2.665764 -4.804918 -6.5611906 13.260518 10.6434 -0.49669415 0.5258217 4.9782276 2.133383 -4.720267 9.25223 -15.645511 -10.56441 -6.1017575 5.2956524 -9.049296 -0.5644914 -8.539432 12.540673 -0.95749617 1.2090428 -9.385544 15.105982 -6.991801 -7.8454757 -4.975218 2.8543384 0.3956781 6.9962416 18.93513 -6.7347703 -11.280146 11.286193 -4.508882 -5.051192 -3.977241 -7.285552 -3.4165902 19.036879 4.395766 1.8557954 -1.1956328 12.136486 8.187845 16.245794 3.9333 12.212875 -4.6522827 6.581457 -14.707057 4.432195 1.0262122 8.71033 10.249296	N-hexadecanoylphytosphingosine-1-phosphoethanolamine zwitterion is an N-acylphytosphingosine-1-phosphoethanolamine zwitterion in which the N-acyl group is specified as hexadecanoyl. It derives from a N-hexadecanoylphytosphingosine. It is a tautomer of a N-hexadecanoylphytosphingosine-1-phosphoethanolamine.
135618618	4.169088 8.089529 -5.2276783 -4.3805966 -1.4332612 -6.1175795 -9.3155155 0.4731143 -5.4500856 4.3237247 7.0667906 -6.8724194 1.7807099 7.037644 -0.512851 0.03678827 4.9914036 0.8763349 -12.19408 7.0414023 -6.458378 -3.649401 -3.7794967 -7.297762 -4.2875714 0.26933965 -0.54825044 12.863072 -3.7460113 -5.8213143 0.55016106 -0.66404974 1.6252784 8.443957 5.8185215 2.9858866 -0.94290483 3.9038956 -2.3568003 -0.10173543 -5.0638247 1.5130112 4.441909 -2.725951 -3.3304393 -4.904702 7.266168 -6.423555 -2.2813478 3.099505 7.8522553 0.35185337 5.4637747 2.3800008 0.464028 3.3906374 -1.5319889 -0.8646385 -5.6701612 -1.8612854 1.4073423 -5.667244 -1.3778725 10.353062 -1.3695643 0.6675456 2.1386383 2.7962418 0.40432686 0.94616497 0.42866188 7.0665708 -4.721423 -1.6667455 -1.0184803 -3.9282691 -7.044772 10.32353 8.229086 9.168937 -1.9734458 -5.14524 -0.67288804 6.5553055 1.0757843 -4.8215227 2.32071 -0.9332806 16.70899 -6.7999125 -1.6809666 -5.2131014 -2.2571697 3.2393944 -2.9751263 5.7754574 -1.9702243 -1.7035155 -3.192399 1.4008949 2.9341862 -8.123154 -9.898143 -3.8153358 5.9010024 2.748928 -2.9813073 -5.3366933 -3.9708948 7.5201044 -4.4521546 -4.6351776 -4.8764224 -2.1362774 6.4913025 -4.1398315 1.8756672 2.0483158 2.5014248 6.5235066 4.1286063 -3.0120938 -4.434378 -2.041988 9.310673 -11.498707 11.7388935 7.774307 -0.6007801 6.027196 7.526256 -0.7785392 -11.485795 6.4251337 11.176396 1.3783652 1.7973113 0.69506776 5.37991 6.572332 -3.5583324 -0.46361735 -0.8274789 4.1946783 8.365569 -8.200898 -5.140078 8.318921 -7.507454 2.625638 3.998187 -1.8921002 -8.865096 2.2974603 0.43202585 -2.1228938 6.7219586 3.7573423 4.43706 -7.8087873 -7.5343113 -0.6956581 -9.339628 -3.7795098 0.81597245 -6.371946 14.433404 7.229959 -3.8225598 -3.3785057 -2.7504995 3.2045052 5.6396313 -1.0800697 -0.31640288 -3.691823 5.5610666 4.268827 -7.4498496 -0.8764476 5.0448318 1.752467 -7.0106936 -1.3394853 6.649107 0.2642224 -4.2026215 2.1028833 -0.5797516 3.0981023 9.5142765 4.684373 3.4641194 -3.1619442 -4.971553 -0.34470734 5.347776 0.3627353 0.76522017 0.6916364 2.8791547 -7.664316 4.702003 5.4767513 4.2674885 3.5142996 -0.0044515505 -1.8013533 2.8270826 3.53964 -0.94168276 2.9697108 3.0068567 -0.380286 5.6753254 4.9942746 -2.5706856 -2.418531 -0.97528243 -1.1216762 5.506961 -7.6441436 -4.9073677 -1.7236624 -8.660914 -1.0444864 2.0762594 -4.100014 -2.9844713 -0.5238753 2.6770082 3.899233 3.338688 -3.3725796 -0.1347259 3.3046944 0.56277657 1.4424237 -1.609314 -2.3417788 -0.33933955 -6.8854 -1.8672106 0.9549253 -2.945991 -1.932494 4.404243 0.910508 -3.3988957 1.6557554 4.042175 5.2056136 2.978825 0.53748703 -3.435833 1.6468475 7.057662 -5.672572 0.17498401 -4.2859554 -2.2264283 -2.4781237 -6.915172 0.5761513 -5.99724 -3.0423198 -0.9931658 0.4841171 5.584766 3.9732337 -0.4058067 -3.394344 0.26273093 8.705829 10.260522 -4.6035166 1.0064905 2.1250277 -2.2632256 -4.0997324 -11.465422 -7.9298186 -6.25574 5.41181 4.9967213 -4.5561137 0.4558493 -2.8752124 7.3633575 2.0900447 3.9693794 -0.16685624 10.723028 -3.9408255 1.593117 -10.162289 1.260144 1.0507207 2.3621283 6.1902986	Profoxydim is a cyclic ketone that is 3-hydroxycyclohex-2-en-1-one substituted by a N-[2-(4-chlorophenoxy)propoxy]butanimidoyl group at position 2 and by a thian-3-yl group at position 5. It is a herbicide used for the control of grass weeds in rice. It has a role as a herbicide and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an oxime O-ether, a member of monochlorobenzenes, an aromatic ether, an enol, an organosulfur heterocyclic compound and a cyclic ketone.
119058199	5.3567953 7.3023324 2.2097144 -4.755555 -1.1125396 -8.949059 -4.074452 3.318383 -6.0883965 6.8063664 9.84965 -8.042479 2.204848 2.931118 1.6367904 -5.9356103 3.3870025 3.4844403 -13.065539 4.146012 -4.6198225 -5.6392584 -4.059539 -9.4688225 -5.778485 7.1437225 4.053617 12.584577 -4.6466846 -7.152051 -1.8783706 -5.4933863 -2.6712503 6.0988355 12.581981 5.3247604 -1.8252418 8.693863 -0.39119804 5.290191 -1.1424721 -5.963937 0.5393733 -0.4750539 -8.031151 2.2923555 -1.0920862 1.4572576 -2.2311301 4.4320107 7.2634254 3.5212364 6.025317 5.6572833 4.13163 -3.7303464 -0.890117 0.277579 0.30086067 -3.5293992 1.1959579 -8.494065 -1.2326027 9.590872 2.3460007 -1.114291 2.6009662 0.86036325 5.429418 -9.536884 4.5079846 -0.13797046 -6.6293736 2.0919933 -1.331088 0.9422748 -6.6785154 8.010274 0.8448294 3.4681792 -4.7139196 -2.26063 0.7160884 8.5568075 2.2725413 -1.3253964 -0.33117002 1.2091814 7.8878756 -5.790086 2.5093784 4.501081 5.835292 -1.8412349 -2.5074894 0.04364361 0.65397584 0.24904948 1.2856992 1.7850806 4.4619274 0.75473154 -6.8072276 -1.7994632 -5.27188 6.2074475 -1.0567085 -0.42701164 3.9659402 8.179067 -6.032625 1.1763273 -9.40197 -4.0322433 1.4918587 0.52878803 -4.967022 4.3211546 6.891148 9.428373 13.5243435 0.7199626 -0.6973098 0.04537514 7.2114286 -18.306011 10.145575 10.914173 -4.559894 8.118956 9.188334 -5.6696663 -5.2615213 4.5691586 9.238804 -3.5714266 3.7660553 1.7061068 12.5382805 4.328706 -3.7694788 0.059641197 3.723679 6.740568 10.732565 -12.207404 -4.047701 9.510597 -6.267471 -0.22368553 0.47717482 -0.23657253 -9.619739 1.3123704 -1.5890536 1.9124295 2.6200125 9.308867 14.05613 -2.273334 -12.494916 5.4851217 -2.0847476 -6.2941494 7.5767837 -1.1379731 6.6182365 9.826633 -4.8754234 5.0094748 0.71349996 9.107383 -0.8462307 2.5597255 -2.7469368 1.917905 12.900042 5.48833 -5.3652215 -6.281045 1.8038185 2.9131267 -7.452854 -0.511256 6.0043726 2.6470988 -4.205467 -2.0492902 4.5292697 6.459018 4.107341 11.105684 0.60341454 -1.2436651 0.8515879 6.586092 5.3476014 3.8200145 5.7686887 1.5164658 -1.6498921 0.6414021 2.957066 3.0913308 4.63698 -4.876787 0.5796249 -4.3281093 2.118115 -0.9957135 -2.282616 0.6467768 3.8726249 -9.177561 2.3986602 -1.9073389 -0.97702813 -6.1619334 5.496602 -3.8132975 -2.3888142 6.2187424 -4.555333 5.1405787 -14.130572 1.3739363 -8.105823 -0.093120605 -4.007896 5.675393 4.049701 1.8510654 -0.6596031 -4.587989 2.9165974 -1.0654402 10.530037 -3.8932748 -7.915218 -7.0493712 -1.6834636 -2.1324146 0.15240495 -3.6568143 1.8948512 4.329745 -1.0262296 -1.3963243 -3.9111414 6.8497024 8.449089 2.9980445 -2.2347968 2.6702101 3.8057108 -1.9570949 8.591089 -3.796897 -9.143707 -4.883678 3.6144707 -6.6885505 -1.3350048 -2.8906534 3.247577 2.2683432 7.1267858 -2.9841387 8.71949 -2.8790119 -5.435686 -1.1675596 2.9625556 2.4226332 2.400184 11.240413 0.73199844 0.15808268 5.29302 -3.9485886 -6.210708 3.736744 -3.7191174 0.46955243 8.193285 3.6103513 -0.4563795 -3.539173 9.094158 5.0156827 6.859776 2.1338964 7.0606933 -1.0970356 2.651829 -4.4360857 1.4217991 1.3527874 4.1979394 3.7650247	(5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid.
6857658	0.16239117 0.672275 -0.18594208 0.26141617 -1.6709536 0.60686505 1.3282154 0.24724188 -0.5324568 0.5193143 0.84299713 -0.055738196 0.9185616 -0.56803375 0.53291285 -0.97667617 -0.5172021 -0.6989419 -0.84911287 0.9605539 -1.2527473 -0.2216091 -0.9511329 -0.62440175 -1.1358246 0.57589734 -0.2070266 0.68413115 -0.07269108 -1.6872203 -1.5633743 -0.3356606 0.3955716 1.204447 0.7030997 -0.083581425 -0.29779193 -0.14385958 1.2619166 0.35129496 -0.5957722 -0.55981064 0.894186 0.1980859 -0.5918025 0.11149098 1.2847867 -1.0284775 -1.1228317 -0.8109033 1.3260205 -0.2832205 0.4242005 0.8788648 1.1420976 0.41774422 -0.05642052 -0.936558 -0.12712544 0.16771826 -0.27710164 -0.10975448 -0.39793667 0.71626204 -1.0703741 1.0019948 0.52267206 0.03770759 -0.3625221 -0.38221788 -0.0939054 0.530889 -0.29443216 -0.49269998 -0.4608061 -0.0126788765 -0.80503637 0.34046447 -0.09996229 0.41018718 -0.7035899 -0.2513201 0.14156848 0.41976887 0.09068629 -0.42373547 -0.46794578 -0.23876053 0.53990525 -0.23787147 -0.30859056 -0.2695383 -0.0017595887 0.027545854 -0.47097826 0.006656684 1.1392186 -0.9309223 -0.41323707 0.08641007 0.3886026 0.09111708 0.043157253 0.12659234 0.044920325 -0.40804976 0.31656373 -0.17275171 -0.36637384 0.7178639 -0.16693911 0.15387908 -0.052747883 0.5153526 -0.72703445 1.0361512 -0.05537394 -0.8098198 0.7145223 0.18943575 -0.6149827 -0.4284671 -0.6474714 0.10871053 -0.53746474 -0.44038254 0.5481049 0.76460373 0.26436824 -0.08338204 1.0471725 -0.7126789 -0.8991631 0.5404577 0.25039896 0.32397968 0.65941346 -0.6063947 0.46163 0.36065164 0.6728478 1.1135479 -0.07657798 0.82020193 1.6531802 -0.27676466 -0.9553672 1.2578937 0.6265162 -0.05524297 0.64642453 -0.044682547 -0.50754446 -0.07420148 -0.38650745 0.3836851 -0.23929664 0.06261739 -0.53778356 -0.6064162 -0.39217064 0.28677005 -0.43515918 0.6051851 -0.11392153 -2.0081704 1.3588288 1.0010327 -1.011716 0.7131763 -0.28219947 -0.40230122 0.17232281 0.3156554 0.7639083 -0.28202546 0.5452541 -7.259101e-05 0.8628675 -0.27176675 0.21372703 0.0857632 -0.40355232 -0.18757665 -0.51252365 0.9397483 -1.3487575 0.49390158 0.2616976 0.3883685 0.78697664 1.0960565 0.45424902 -0.42500195 -0.07296541 0.05364523 0.3536929 -0.060322173 0.79375786 -0.20455629 -0.11079718 -0.82615185 0.91402 1.1260034 0.10259581 0.16818173 -0.23297383 -0.723348 0.17516628 0.2866484 -0.29660875 0.6758357 0.5518069 0.13988045 1.557195 -0.059510008 -0.8301965 0.80725014 0.3124847 1.630751 1.0816972 -1.0719551 0.07916351 0.39625788 -1.509831 -0.1279775 0.21839592 -0.88615805 -0.19918422 -0.05220495 0.958514 1.3299876 0.5007729 0.28863466 0.18116936 0.05068689 -0.19035088 0.7081079 0.7555239 0.34709293 0.6948796 -1.5590454 -0.77797294 0.3455233 -0.6535679 -0.44454372 1.2186528 -0.11326246 -1.179591 -0.51109266 0.30859008 -0.4880474 1.4936811 0.4844783 -0.053384088 0.5768596 0.03394614 -0.4783109 -0.09260188 -0.63336533 0.21089289 0.38466573 -1.2363192 0.082428694 0.15327723 -0.4372154 0.31717527 -0.3932191 1.4626064 0.16903362 -0.526465 0.28784963 0.852963 1.0610311 0.7920296 -0.9878267 0.79769444 0.26875788 -0.004559189 -1.0068738 0.32372093 -0.7287236 -0.7157615 0.77043223 1.2912446 -0.6688634 -0.5410062 0.5631705 0.118903585 0.8735125 1.1999143 -0.33758584 0.50117004 -0.565801 1.2297183 -0.023260534 0.2584745 0.4014636 -0.009022266 -0.7615827	Dioxidosulfate(.1-) is a sulfur oxoanion, an inorganic radical anion and a sulfur oxide. It is a conjugate base of a hydroxidooxidosulfur(.).
50909850	9.414182 20.3675 7.2843175 -9.455617 6.6165037 -24.400146 -5.886202 16.61558 3.220639 14.356106 19.972868 -14.706484 0.006625876 6.819933 5.6867065 -11.99558 5.439868 0.6478146 -32.46258 11.614761 -21.68296 -18.293682 -17.536474 -19.191542 -17.69241 8.8741 4.874663 19.514616 -9.906796 -16.682636 -1.1170735 -3.4718945 1.6025683 16.6127 21.562057 9.630448 3.4704952 20.946112 -0.18469119 6.663411 -13.112758 -3.1002305 -4.1225777 -8.762871 -18.397017 2.033494 7.579432 -0.2311205 -4.2695384 7.7165637 24.012012 -0.2694203 14.52486 11.441643 18.611675 -7.395511 2.8866217 -2.2130835 -8.8257065 -12.593703 5.344055 -13.25571 8.682757 15.76707 -1.0795119 -0.02408091 7.5408173 1.0534985 6.5447693 -0.26597267 1.1282656 6.255944 -20.764126 7.902513 -2.9007668 2.7806218 -19.187553 8.861223 6.9837475 6.264445 -9.974255 -10.773649 -1.2173762 9.706525 2.9261174 -2.5785418 11.846087 8.475444 18.206957 -10.236192 -3.2357574 1.0171964 7.845971 2.37797 -8.144561 -0.16184297 15.143299 -1.9250956 6.7048306 5.3329916 10.935313 9.361696 -11.401071 -1.1971596 -4.8362465 -1.1918827 1.7620835 -2.5266373 8.650995 23.052788 -19.339268 -3.6591694 -14.389242 -3.920245 15.618353 0.2485137 -4.4113154 1.7837884 15.828956 15.050776 22.675734 -2.8948793 -23.92957 -0.8080282 13.183616 -27.515032 29.75592 18.452208 -2.2040844 22.287298 15.072925 -2.71509 -18.397814 19.165506 25.516129 1.0945239 9.522182 -0.26381266 28.789198 15.807153 -1.4125421 -5.6424766 4.14839 17.102364 28.288116 -26.029402 -5.6778793 28.527285 -23.315554 2.2780223 14.166535 1.458353 -23.639345 2.055791 -6.1441336 4.871851 17.322779 21.997557 25.464222 -11.105882 -15.739633 4.0523825 -20.581722 -12.458303 11.995229 -11.68635 26.831463 14.509174 -19.443356 0.6994539 7.7532735 14.986021 9.87095 -6.1450872 0.625646 -6.7667904 25.90334 10.4609585 -1.3657582 -8.50389 1.9224011 -0.11581442 -8.228695 -3.0007362 12.971714 1.2315212 -3.8593676 -3.0100248 4.1380444 1.5835105 14.188515 15.759242 1.9164237 -2.9426813 -6.8087096 5.454095 3.9995213 -2.744506 -1.2792386 -0.82057226 -9.925653 -10.53098 11.551966 17.769228 2.4729183 1.9782636 3.2454014 -3.4598439 13.503066 12.592344 0.26997784 2.98764 2.174375 0.8887229 -0.053483814 9.625583 -5.096382 5.757452 14.3398485 -0.95874405 -3.2586274 -5.604976 -10.801917 8.346791 -20.394903 -9.033947 -5.2145195 -0.95983416 -0.22293438 -0.34946597 -1.4524211 13.708868 -6.243352 -8.001317 1.8937312 1.418547 20.5374 -5.8298 -3.2494724 -4.934277 6.941168 -0.91244787 -0.3270679 -7.8760214 12.908851 0.64735013 3.6286166 -6.1396637 -4.462907 2.06701 15.129503 7.2404346 5.745087 0.49542892 -1.9970746 6.7991724 7.139146 -20.45681 -6.3847656 -5.9314084 -0.071449265 -9.110048 -3.851269 -4.6857543 7.9889436 -3.27563 6.8036046 2.538328 11.932121 -6.8405313 -1.2558639 4.604211 14.6505575 0.26193142 20.81533 7.7471495 -0.9042119 -12.880766 2.8724453 2.409777 0.6844959 -6.155102 -10.305933 0.37396353 15.1946335 -6.4125986 0.30297282 -8.526531 9.058205 -2.4020283 18.338661 1.6996425 15.3453455 -6.4218283 5.15017 -17.390905 -2.1992836 9.384463 6.3409505 8.547625	Trans-dec-2-enoyl-CoA(4-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-dec-2-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a medium-chain fatty acyl-CoA(4-) and a 4,5-saturated-trans-2-enoyl-CoA(4-). It derives from a (2E)-decenoate. It is a conjugate base of a trans-dec-2-enoyl-CoA.
914268	1.6789668 4.667769 -2.8897219 -1.2340938 -0.67301506 -3.9695408 -6.029145 1.1304699 -2.6727881 0.8950674 3.626746 -4.7565084 0.22364613 5.9521546 0.28288007 0.03844224 5.134421 0.5708038 -6.245598 4.830041 -4.5714498 -1.0942743 -2.1658232 -3.8121872 -1.336889 -0.029025994 -0.385075 7.038388 -1.1199183 -1.8602344 -1.318866 -0.50922817 3.6931775 4.974779 3.9244168 1.3413866 0.62945193 1.6571914 0.7188208 -0.13041852 -2.888353 1.4303355 3.1931715 -2.895034 -0.802363 -1.8480213 4.2463493 -2.9867613 -1.4138799 2.6435554 3.4909475 -0.9686636 1.5569466 2.1366615 -0.6307 1.701608 -2.4254384 -2.1182165 -4.5907984 0.11006 -0.28106236 0.71444196 -1.2990808 2.9798932 -1.9961131 2.4514828 -0.72107816 3.7198195 -0.13560203 0.30993205 1.2467129 4.107878 -1.0359484 -2.831748 0.01165757 -2.7004843 -1.9260801 6.754642 5.937329 7.1082597 -1.0744193 -4.4705114 -1.2917666 3.3565683 1.1170428 -2.9095025 0.24986967 -1.4052889 7.5448494 -2.847108 -0.6047482 -3.3087516 -2.1232972 2.946173 -1.1715145 3.8148456 -3.0284014 -1.556183 -5.2976046 0.09509165 0.5997806 -5.6458187 -6.785881 -2.0420275 4.5713115 0.25709474 -0.62293 -3.8236694 -1.9323853 3.107792 -1.9195178 -2.6036127 -0.5572866 -0.27189526 7.498598 -5.3941464 3.577166 0.4318418 2.5160923 5.982826 0.839137 -1.3434775 -5.443947 -2.0448875 5.5293813 -5.0340137 6.4041243 3.066119 0.33123806 3.5260084 5.2428994 -0.1393064 -9.315617 4.72564 8.495674 2.5618231 0.49291977 -1.3814626 3.4875762 6.0445027 -1.078679 -2.1685386 1.0063909 4.39776 4.0443015 -3.1019478 -3.2666445 4.7951155 -4.0085297 2.0828424 2.1410036 0.2156255 -7.817803 -0.18613285 0.3549605 -1.5291446 5.520452 -0.08586058 0.550226 -5.6512938 -2.8459468 -0.32855654 -4.8104606 -4.063275 -0.28106356 -5.817548 8.035232 3.2780638 -1.6843731 -2.3851082 -5.125027 -0.87079227 4.901269 -2.2893665 1.9630969 -2.321219 -0.5849844 0.99246454 -2.0972743 0.66441023 4.903333 -0.25943065 -3.86572 -0.5918088 4.9459033 -2.5815873 -3.729807 0.8602702 -0.887123 0.697942 8.879221 1.7961661 2.2221262 -2.3823638 -5.5907273 1.1834278 4.4968166 -2.4902236 -1.2423236 -0.8318691 3.1648624 -5.845087 3.4291675 2.815261 1.6697495 3.1301558 0.87540257 0.3699097 2.8119698 4.280431 -1.1759001 4.350169 0.55633223 -0.21337923 7.0016274 1.2465751 -0.6423826 -2.053399 -2.6817954 0.63957345 3.7989993 -6.666951 -4.1249266 -2.9122553 -3.6981084 -1.0093739 1.7779677 -5.9171467 -0.15013424 -1.190569 -0.748075 1.7586472 2.4575222 -0.16980235 -0.9639705 2.5540307 1.7900002 0.7631419 1.3331279 -0.58507764 0.83823955 -5.4011006 -4.009792 1.6974194 -4.168289 -2.737701 4.295549 2.8122184 -2.2807431 0.7843765 3.810863 2.3579245 2.530986 0.69936734 -2.984149 2.6810014 3.9580922 -4.93019 1.8468728 -4.7256107 -2.7655196 -0.30040842 -4.920465 2.373196 -7.6728177 -1.0968428 -1.3166147 0.1875492 3.1016986 3.3280413 0.4928644 -1.177399 0.4300487 6.884263 6.540869 -4.9031878 1.1713914 1.580031 -2.763976 -3.6895263 -7.3732557 -6.618491 -3.5265114 2.2850697 0.26226908 -4.6209435 0.031681553 -1.945263 4.1463294 -1.2694138 1.2681737 0.5784935 4.889386 -1.9773998 1.7100503 -2.911214 1.7062207 -0.18715988 -0.09305495 3.9783785	CHIC-35 is an organic heterotricyclic compound resulting from the formal fusion of the 2-3 bond of 5-chloroindole with the 2-3 bond of cycloheptanecarboxamide (the S enantiomer). It is a potent, cell-permeable, metabolically stable and selective inhibitor of the deacetylase SIRT1. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is an aromatic compound, an organic heterotricyclic compound, an organochlorine compound and a primary carboxamide.
54679016	0.24809623 3.6070094 -3.5313287 0.6435772 -6.612576 -6.8989143 -4.5601497 0.10236626 1.9022921 6.9877896 3.6309452 -5.7511435 -0.39219886 9.450862 1.708471 -0.70565796 8.413262 -0.46021026 -12.35101 5.9796124 -4.767286 -7.01906 -6.0043917 -2.7650554 -6.11755 -0.31965697 0.70984554 11.381305 -1.7447762 -7.0121274 -0.33845222 -1.5341918 0.24565908 7.32982 11.3158 0.9905803 -0.70431423 2.4682145 -1.9265565 -0.53567964 -2.1806502 2.9876444 5.7991056 -2.6677172 -3.1227295 -3.1659002 2.6802301 -0.5010311 1.7637935 4.1423383 6.983984 -3.7606878 5.345966 0.28232446 0.5961578 2.9464579 -3.224303 0.6164198 -2.7512136 -2.5493968 3.1554763 -2.8058176 -2.9177861 8.591917 -3.6048884 -0.9610279 3.8241923 6.6661577 2.535952 -2.7790246 -1.2585385 5.048296 -6.8726854 -1.3336531 1.8073714 -5.444374 -5.6632223 9.439278 3.8138099 5.901001 -2.993209 -2.130534 0.4582991 8.102412 2.2358673 -5.4727063 3.3347251 -4.0885425 10.585848 -7.086231 1.6182038 -1.3279761 2.1966586 0.8746599 -3.9402585 4.1994443 -0.8727305 0.4886429 -2.290093 -2.0482287 2.2461736 -7.070324 -9.368586 0.43630314 6.8108306 3.6916678 -1.3366555 -3.8946247 -5.272706 7.3218923 -4.254031 -0.81658125 -1.1255455 -5.0069604 7.3623075 -4.483121 -0.6352644 2.0546553 6.009189 5.9465656 1.6310668 -0.1837827 -3.1748145 -0.28321585 6.4902596 -10.9864025 12.183753 4.6343784 -4.367402 7.631131 5.5181494 0.27406275 -9.926785 5.1482162 10.98367 1.5699737 5.565759 3.8688922 6.427953 8.67085 -2.3473504 0.03160703 -0.8867059 4.266415 8.097514 -4.02511 -6.4823895 8.357623 -6.0256352 -0.18557557 0.8925216 -3.0303967 -12.043975 2.874208 0.88055277 -2.533597 7.044483 5.3505225 5.518881 -5.1746497 -7.6454744 2.9809542 -7.236844 -2.1279268 -2.584107 -5.0663104 13.4577265 7.3416348 -7.521938 -3.159024 -1.075984 6.951084 4.2421336 0.5900227 -2.1035764 -3.4359236 2.9287696 7.247659 -0.97794044 3.2237833 0.1629459 1.7867408 -6.802467 -2.867194 3.642832 -4.264243 -5.3520384 1.8893421 2.0126357 2.0877626 6.176186 5.510626 2.9612882 -2.175742 1.8972609 3.3080266 6.125188 -0.9664834 2.3260975 6.0312643 4.1908073 -2.8574698 3.2356527 6.1477666 2.690043 3.3615289 3.2027557 -5.972104 2.049727 2.5131958 1.689172 1.9247657 1.0084864 -2.7422872 3.6884165 2.7391233 0.8887695 -1.4989313 -2.133255 -1.0456319 3.5507808 -7.349375 -2.4667625 1.0154883 -5.302499 -4.18414 -3.7178211 -2.4291592 -0.8859871 2.0667 2.6221123 2.9094753 4.3804846 -0.7764601 -1.0339146 -0.33256507 2.6721945 -0.48586625 -3.9992492 -6.1454926 -4.464172 -5.347564 -4.811189 1.318839 -2.934655 -1.914491 0.07314696 1.6362809 -5.742561 -4.612685 6.2443914 3.9746108 -0.8808712 2.881441 0.9071877 3.748366 5.928956 -6.040494 -0.8681718 -1.0042076 -4.50435 -1.5423963 -7.4822516 -2.5485024 -7.020049 -2.172501 3.7319708 -1.6202712 4.90951 1.7610382 0.40518227 -4.4478087 -2.5827723 4.8904285 6.1798196 -1.1986446 -0.009150628 0.9539989 -2.4055102 -5.739882 -10.436045 -0.9572511 -2.9476256 3.8223603 2.109893 -4.8772964 -7.008272 0.4350385 7.6491385 5.5382137 0.43685162 -2.9764628 11.316582 -2.4179308 -0.9005907 -8.256837 2.7301357 -0.8068764 1.0572004 4.8874245	Equisetin is a member of the class of tetramic acids that is trichosetin in which the hydrogen attached to the lactam nitrogen has been replaced by a methyl group. It is produced by the filamentous fungus Fusarium heterosporum. It has a role as an antibacterial agent, a quorum sensing inhibitor, a HIV-1 integrase inhibitor and a fungal metabolite. It is an enol, a member of octahydronaphthalenes, a primary alcohol and a member of tetramic acids. It derives from a trichosetin. It is a conjugate acid of an equisetin(1-).
10133081	5.067244 8.175803 -2.3702996 -6.691742 -1.9347328 -10.452682 -7.5799165 2.6132197 -5.6247234 3.2100096 5.9677277 -8.295382 -1.6131711 2.1224666 -1.5191073 -1.4715068 5.2558 2.0883336 -4.562038 7.223068 -6.902666 0.33384418 -8.3557 -7.515593 -2.490561 0.8390926 2.0010076 8.982903 -3.7208784 -3.8898478 0.44386053 0.92031795 1.1294352 5.0492024 4.1780143 0.43215814 3.0551908 1.4501224 1.1597868 3.6555805 -6.8454185 1.1430827 6.018368 2.0201185 -5.6714826 -0.16101709 3.406287 -3.1393893 -3.0782986 1.6065081 5.8787956 1.3145002 -1.564606 0.71222585 -1.0082194 1.510094 0.12279425 -0.25602892 -5.107604 -0.80551577 1.6397247 -3.6288638 1.3393682 6.3800716 -4.8683043 3.7997236 -1.1170019 1.9626629 0.6624615 2.5279074 -0.58403224 5.6028023 -4.919901 -1.2685027 -0.89812005 -3.399899 -3.2634823 6.46513 3.5398824 8.4296 -5.9093485 -5.9184175 -0.8545864 7.7022624 3.5324929 -7.75927 2.169035 -0.6500614 10.120384 -3.7214844 0.47753626 -3.7813022 -3.9214199 5.3934956 -3.647631 4.4691377 -3.510643 -1.7498896 -6.995216 -0.15131785 0.81023914 -4.5447807 -7.8139753 -2.8388138 3.4544663 -0.008238241 -4.511995 -5.2892113 -3.2827535 6.3826504 -1.9638354 -3.6047552 -1.9364898 2.06449 7.6824064 -7.291787 2.6041584 4.0387955 5.5159492 6.5203805 -0.78276676 0.18720166 -5.483122 0.22442539 6.7980413 -8.258154 9.732871 7.755245 1.5240648 1.9359798 7.0714517 2.8703678 -11.037267 7.901944 9.1430435 0.7980968 1.1911887 -0.34457067 6.4171286 3.3217711 -1.039326 -1.1024765 4.2618012 6.0270376 9.1530485 -6.939116 -4.7299447 8.530184 -4.439707 3.1952512 4.3535466 -2.1324103 -4.931487 -0.408009 -1.3431188 0.29571387 4.9149895 3.0699813 4.9300885 -4.5642333 -8.334188 -1.8936306 -8.689156 -4.7881923 -2.7262304 -9.418763 16.275623 4.3690386 -3.5133083 -3.4096832 -5.421443 -0.9629768 6.6483307 -0.16926461 0.68098474 -2.6324556 4.7829223 6.5843096 -10.109655 -4.282872 7.96598 0.80138826 -6.891247 1.4889307 6.5080853 1.5146893 -2.5847752 0.3333531 -0.7872993 4.401505 10.475841 1.5932677 4.8947635 -6.2163663 -6.6909003 1.031284 2.2561057 0.60606426 1.4297323 0.49466616 1.8581259 -5.3289585 1.477865 4.08698 2.4151702 2.9969232 5.7094555 1.7574756 2.9973435 8.652136 3.4882877 0.6725513 -0.8627658 1.9446049 5.8279824 2.694158 -3.938473 -5.109489 -1.1562147 0.23361623 5.6498494 -4.5169516 -5.227568 -3.330701 -6.5857434 -1.586788 -1.4590542 -0.99387485 -5.5192175 3.749024 -1.7418134 2.4713173 -1.6307533 -0.8034728 2.7954109 4.585077 0.20109011 1.148099 0.7301328 -1.6943309 -0.114832416 -5.1477923 -6.1643896 1.2531734 -5.124432 -5.223944 0.8420245 1.539048 -7.646345 1.5166119 8.650298 6.552749 2.845138 0.03553404 -3.9241009 4.9059606 5.8936367 -7.001717 1.7762312 -4.6140027 -4.3763 -2.9784222 -4.2273517 1.7029585 -3.7878466 -2.6926193 -0.10861076 1.3983637 6.5995703 2.78764 -1.8202872 -0.13525702 1.4843013 6.7605147 10.660319 -5.8954077 -2.4116876 -1.7285284 -7.667146 -3.6796875 -8.582133 -4.604302 -3.8679779 2.243737 3.415383 -5.09797 1.6772846 -1.9227781 4.6656823 -2.319018 6.903291 -2.7123928 8.266689 -2.5592184 -1.7485516 -8.708676 0.8131927 -2.2711084 1.8467343 5.176403	Phe-Pro-Pro is a tripeptide composed of L-phenylalanine and two L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-proline.
6451814	-1.8026562 1.3110864 -0.72945094 -1.9156563 0.8846529 -3.2171857 -2.459187 3.109816 -0.10444851 0.53186744 0.9279221 -3.9623475 0.51510024 3.5757248 0.7161511 -1.9773442 1.1252599 0.4360133 -3.9469802 2.390604 -2.650585 -0.45094875 -2.2597613 -2.6525762 -0.5045548 0.15940379 -0.4006716 2.6459866 -1.5762156 -3.8488283 0.28259754 -0.9828642 1.969235 1.473674 0.59895843 1.2283891 2.218619 1.7364185 0.36414233 0.9466227 -2.2203648 0.6489194 0.61426055 -0.35978723 -3.3484454 0.5153461 2.1884148 -0.888626 0.77928734 0.11500266 1.9767119 -0.72392154 2.4189587 2.2776308 -0.305762 -0.377258 -0.40597072 -2.300928 -2.4160368 -1.5989356 0.10716115 -2.4751232 1.178845 2.3030071 -1.755715 0.40636915 -0.28994203 -0.21067297 0.5051614 1.0662805 -0.32098076 0.4318682 -1.6214805 -0.5054545 -1.3471766 0.073253915 -2.3603337 0.9546228 1.692538 2.633214 0.7992194 -0.89447004 0.8007801 2.0553722 -0.16482085 -0.22014417 1.7488286 0.89276457 2.0932438 -1.7473521 -2.407138 -0.47854888 1.4294877 -0.06039378 -0.21499735 1.1948235 -0.6007003 0.6856854 -1.6381332 -0.8976257 -0.60261357 -0.7484555 -2.303463 -1.0949477 -0.31951466 -0.3248172 0.9802722 -1.0438546 -1.0406516 2.4458506 0.19848102 -1.4693485 -2.4710503 -2.24396 1.6710598 -1.2532961 2.5208402 2.071614 2.2163231 2.4955869 1.3506689 -0.552076 -2.3341608 0.9610827 1.7077823 -2.6247082 3.8168554 2.7028818 1.4328809 0.98269427 2.0359132 0.8291116 -3.4284601 1.8462601 3.93287 1.5563349 0.59505004 -0.69789416 5.010815 2.594563 0.11948912 0.6042167 0.7643243 1.729285 4.0271397 -4.748061 -1.0936242 2.495117 -3.5312028 0.9127914 3.2728193 -1.3634275 -5.9300785 -0.1896576 -0.919327 -0.13464087 2.4838114 2.123347 3.3615174 -2.0700371 -2.5136943 0.49142778 -3.6774204 -1.887222 0.24175622 -4.354544 6.2002873 1.7025478 -1.527226 -0.17028338 -0.08330699 -0.38375455 4.6716824 0.08005098 0.84994614 -1.566973 2.1262207 1.3887625 -1.0448658 -0.5532239 2.8327827 -1.1601315 -1.242668 -1.1066458 4.4880195 -1.3332204 -3.0474792 1.7450119 -1.2927282 0.6802969 6.347319 0.2641902 -0.12881896 -1.1005455 -0.68690217 -0.24925417 -0.338489 -0.7370051 0.5116554 -0.548795 0.817148 -2.2186582 0.23664847 0.9559993 -1.4163021 1.780258 2.1575575 -0.7633661 3.0586097 2.2854297 1.6754622 1.5889941 1.3215588 2.151061 1.7833927 1.0565281 -1.5290953 0.5052042 0.11695081 -0.64989614 0.92851835 -3.3275125 -3.5074399 -0.021609038 -3.4852748 0.564952 0.5715282 -0.5943355 -0.7994081 -1.6006359 -0.4350589 1.878967 -0.74395406 -0.9281526 0.4444251 0.703012 0.92707294 0.44486856 -0.7205012 0.6075028 0.58483493 -2.088264 -2.9464457 0.20777118 1.5926733 -1.5443203 1.7882507 0.4134996 -2.9905288 -0.91177106 3.1232586 2.5467072 1.1298393 -0.5865251 -1.7227951 0.7600762 2.0025432 -2.6741588 -0.92776656 -2.7262306 0.06545614 -1.9281069 -1.858346 0.4728843 -2.093545 -0.19146356 -0.57000977 0.108808845 0.7362735 0.9703099 0.029221922 -0.31589538 2.1167932 3.6713507 4.0664105 -2.1154377 0.3762383 0.31347454 -3.2860775 -0.94698983 -1.9710817 -0.43715632 -1.2461934 1.4658142 1.9685209 -2.0579813 0.80201167 -0.7908456 0.9458536 -0.7731779 3.8497653 -0.24497992 2.745602 -2.5717013 -0.39078557 -2.5352426 -0.13488835 0.88020307 1.6859007 1.408725	1-methyl-5-imidazoleacetic acid is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1-methylimidazol-5-yl group. It has a role as a metabolite.
129626695	2.281791 14.157972 -9.215388 -13.944618 -3.3778257 -12.369514 -12.084289 11.6263895 -4.670724 10.83615 7.7840986 -27.689886 0.17047468 17.50379 3.8011441 -17.38685 16.246407 -0.81003493 -25.63862 5.203383 -7.478955 -15.883185 -4.4553466 -19.99953 -6.2059712 13.034703 1.1205769 19.536842 -10.247958 -16.97528 -8.782071 0.45860314 7.816801 19.553658 5.1301227 8.517331 -5.32393 18.672268 3.3719046 10.417049 -9.207626 -0.9396212 0.17602903 -16.451561 -18.028542 -0.86526954 4.4978957 -5.10718 -4.0104666 11.929281 8.445656 0.11298084 11.166318 20.392897 7.649895 11.283314 -0.31047788 -6.1794696 -5.1771708 -4.684809 10.359823 -14.439361 -2.9417465 14.120786 -9.087608 -5.018917 7.2212105 13.110568 2.3785884 3.043778 9.016244 6.7779417 -21.389372 -3.7354598 -3.7062862 -6.7910953 -7.350349 10.110785 14.941356 16.336636 0.32895902 -16.864183 -4.09253 10.580144 7.1726017 0.815042 -2.9328835 10.051297 9.124803 -11.106846 -10.518753 1.748033 5.7396717 -1.254385 -0.5330937 4.7849855 3.917793 -1.8363748 -8.192118 2.6522346 5.848354 -20.296227 -19.498985 -9.381638 -2.4427562 4.091058 2.6377993 -7.299571 1.6739284 13.431908 -6.5215015 4.4873853 -18.830694 -9.157794 7.631151 -7.379903 11.197754 -1.1249495 4.5132113 22.9021 14.763899 -5.8660164 -12.825381 -5.7166963 8.504479 -18.049921 21.677696 10.631583 -6.063343 11.72866 15.623912 -9.825657 -16.354698 2.3258345 27.1051 8.333174 1.2715847 6.494162 33.700653 13.517627 -15.81323 -5.615543 -3.8495836 14.999389 15.376939 -26.020582 -12.585088 9.22083 -21.22206 8.111413 7.880007 -5.5703616 -33.244167 0.35824278 -8.406993 1.5168874 20.440039 18.906967 20.383644 -16.755713 -17.131182 5.4634314 -5.878184 -15.34957 6.597449 -10.30882 22.10646 10.913615 -4.6844583 4.2066 -1.8002603 3.1265688 12.73153 0.777741 2.1400754 -7.598865 19.276112 11.950145 -7.518429 -2.947911 14.161477 -7.0038104 -16.542362 -6.543308 20.56816 -0.3102458 -22.359116 11.6977005 8.789641 9.608878 30.086288 14.637476 0.45081007 -6.5850334 -8.008979 2.7765234 10.515313 1.632368 7.3163385 -6.8588934 -12.63319 -8.899236 4.388601 13.985245 -12.577776 -5.5365458 4.4538603 -1.6685079 12.226223 8.511663 -1.4549898 22.413626 9.836832 -7.6888714 22.808044 0.015026331 -10.30498 -2.9578714 9.935413 1.9223957 4.8042364 -8.419537 -19.36234 10.861493 -26.616999 -0.51143116 7.4838023 -5.8465977 -1.3402412 -4.8784847 3.6559668 10.909092 -5.952779 -23.989767 2.775783 9.572272 21.43084 -2.0229163 2.2251668 -5.565992 7.37757 -1.1894027 -14.609856 3.699631 -3.31891 -15.117101 8.980258 6.0691586 -3.7932515 -0.78647697 19.842503 7.4154673 -8.995654 7.0526195 -4.3487067 7.8898363 23.815727 -10.589051 -1.3801566 -23.539545 1.8381324 -22.216124 -9.613165 10.668557 -7.5836554 9.73761 4.1789827 -2.6477773 4.773053 -6.1019216 -10.351579 10.347389 19.387794 21.14715 14.192743 0.40981224 -2.361938 4.614412 -8.086561 -10.863491 -17.291626 -4.392421 0.19077522 -3.5856225 9.223624 -6.104132 2.074892 -2.3886313 18.577896 -10.4852495 17.1058 -4.1306047 18.361444 -3.3515503 0.48700196 -18.237413 11.19213 5.8301306 13.382702 16.454826	Nickel-sirohydrochlorin a,c-diamide is a metalloporphyrin that is sirohydrochlorin a,c-diamide in which the four nitrogen atoms are bound to a central nickel atom. It is a metalloporphyrin and a nickel coordination entity. It derives from a sirohydrochlorin. It is a conjugate acid of a nickel-sirohydrochlorin a,c-diamide(6-).
10345604	3.7709057 7.6949434 -1.5010394 -2.2138157 -4.101794 -11.70694 -8.72805 1.0957572 -4.460566 8.790475 5.860055 -6.898701 0.8755604 8.420229 2.6770647 -1.2860087 7.655101 -0.28212613 -14.7586 10.148275 -10.08263 -9.492743 -7.047089 -7.940474 -8.125083 3.087475 1.9039217 14.478741 -1.9642835 -8.044526 0.13416907 -2.7797637 -0.7835463 8.891708 13.775165 3.1277802 1.0198802 6.5839796 -2.3042026 2.968221 -5.611951 3.1104944 6.193486 -1.2885264 -2.8833148 -3.817383 4.4613504 -2.1811311 -1.2251029 7.563938 10.200834 -1.6016723 6.4907827 0.86318755 3.4576216 1.2665646 -1.4814405 0.6815855 -3.5496137 -1.2172211 2.7037127 -7.415615 -1.4887277 12.576622 -3.23437 0.9677552 2.7966094 5.3972397 4.4342065 -6.323926 -0.7279936 6.989406 -9.039258 -1.7983485 1.2517726 -6.13271 -8.655142 10.21535 3.6650984 8.153601 -4.538044 -1.3535053 1.5336318 9.905243 3.3534186 -9.309764 3.3814201 -4.0807686 13.1862955 -5.302339 2.299853 -0.530818 1.0645988 3.4096446 -4.3607626 4.732428 -3.001302 -0.6197848 -4.3323483 -3.7086403 2.2190235 -6.9677916 -11.156161 -1.6180544 6.773397 3.7692907 -3.6331034 -5.148912 -5.596108 7.870719 -4.427556 -3.9141123 -3.531156 -2.380538 8.011429 -7.2992077 0.70304763 6.7146325 7.9294453 8.342682 4.769178 1.2763379 -3.815715 -2.2801347 10.439569 -16.463076 16.181831 8.706338 -4.8773913 8.881443 11.283771 1.3556261 -14.697003 8.544049 14.261873 2.730636 4.874206 1.7688409 11.266307 10.110811 -3.6059675 -0.64276314 -0.12747744 7.1736655 9.898099 -9.879567 -4.8028865 8.390424 -7.7765694 2.1672113 0.051499277 -2.8532221 -13.457362 2.7865198 2.5666356 -3.73146 8.609487 4.5886936 9.339374 -7.954796 -12.955307 3.0186403 -5.620654 -5.666804 -0.53161544 -6.2996397 14.244728 8.464125 -8.920021 -1.343246 -2.7487442 6.964894 4.517733 3.2946534 -1.8217887 -2.1852732 5.831746 9.536736 -4.131235 -0.48450106 4.264312 3.925488 -9.899451 -0.8446162 7.9531665 -2.9714096 -7.132625 -0.19389795 1.7543842 4.0120707 9.813367 6.9865284 3.6387932 -3.2092657 0.99504864 2.104394 9.249291 0.9857481 3.1449564 4.5309935 3.828758 -4.651072 4.437448 8.687143 2.471017 3.0371156 3.7256498 -3.4100382 3.4432068 5.686005 0.53130114 1.612383 2.131424 -5.308823 6.764275 2.977661 -1.7747275 -5.1399536 -1.3549452 -4.3367214 2.4985588 -4.020966 -6.697159 1.582982 -8.959108 -2.1686542 -6.185709 0.16397372 -2.030062 3.620859 2.7903783 3.9146392 3.9433787 -2.659947 1.6095319 0.7374169 4.0842295 0.15628017 -4.0724154 -7.126166 -4.784053 -4.55055 -3.9618587 1.6672357 -1.7584534 -2.9595191 1.0033962 1.1884215 -7.6114583 -3.406322 8.36961 4.418798 -0.8776738 4.8272753 0.7461412 3.8274384 8.862537 -6.9404774 -3.2479722 -0.67489046 -4.739871 -1.7032504 -8.391635 -2.8894677 -7.9693193 -0.93781435 4.383649 -3.6252573 7.939986 1.5834335 -2.2140305 -4.413494 -1.4470028 3.8075724 8.990615 -1.5710752 0.018152352 -0.75004244 -0.5321943 -5.3223443 -10.560305 -1.3633883 -1.4446692 5.820737 4.4912477 -5.753022 -6.184363 -2.6368754 9.017064 4.1838403 3.3191931 -3.1358647 12.730481 -5.334379 -1.1956263 -11.531224 1.2877932 -3.7342665 1.8830203 6.8465776	Indanomycin is an indene that is (3aS,7aR)-2,3,3a,4,5,7a-hexahydro-1H-indene which is substituted at the 2-pro-R position by a 1H-pyrrol-2-ylcarbonyl group, at the 9-pro-S position by an ethyl group, and at the 5-pro-R position by a hexa-1,3-dineyl group in which position 4 has been substituted by a (2R,3S,6R)-6-[(1R)-1-carboxyethyl]-3-methyltetrahydropyran-2-yl group. It exhibits activity against Gram-positive bacteria as well as antihypertensive and antitumour. It also functions as an effective growth promoter for ruminants. It has a role as a bacterial metabolite, an antibacterial agent, an antineoplastic agent, an animal growth promotant, an ionophore, an antihypertensive agent and an insecticide. It is a member of oxanes, an indene, an aromatic ketone and a monocarboxylic acid.
11953920	4.263242 21.672112 7.4744234 -7.2514324 -8.639297 -47.421585 -6.702524 -5.0540786 26.70669 19.729801 16.435577 -22.560163 -20.907063 38.333744 18.938715 -1.9961438 32.666496 -18.43073 -64.40901 34.54096 -15.38418 -46.693237 -30.322283 -10.77192 -32.046814 7.5105395 2.7129145 36.69201 1.6934124 -21.43581 10.146346 -2.9101665 3.708846 27.289469 51.639362 -0.88601995 -10.045757 29.439335 -3.5269573 -0.19333902 -32.33453 18.076448 16.175068 -6.136113 -5.0122576 -6.9456325 1.8169136 8.129269 -6.245272 45.946434 26.552994 -17.915642 22.975569 2.2561998 31.146 15.644438 -12.552712 30.692432 -10.901617 -3.4133458 15.944076 -24.12528 -7.5661817 35.50054 -18.178322 -7.718224 10.81386 11.891057 3.8925567 -21.57328 -6.0571985 8.715221 -30.963243 8.5186615 6.417801 -18.841541 -39.723392 44.96879 7.531976 19.770855 -23.942917 -19.232672 -9.981632 17.258106 14.088024 -12.988268 14.017303 -6.3565245 33.69838 -12.466049 1.7211094 -6.293558 -6.1208763 8.98787 -3.359411 -1.2515044 17.130249 8.815298 -9.664569 -13.571248 20.546736 -20.37094 -34.953564 -0.5952674 25.983727 20.932112 -9.661849 -19.6686 -0.5595119 21.78313 -24.891506 18.646572 8.794034 -7.204541 44.963303 -25.697899 -6.9068694 10.1134205 29.042187 26.264236 24.845762 11.029883 -26.973423 -11.613766 28.630972 -59.745502 45.06314 22.096308 -32.512493 25.655298 -0.097941205 7.617574 -42.861343 34.31657 58.131207 19.25234 14.2423525 -7.0320272 42.58655 41.06896 -24.745192 1.5687981 7.6156545 11.796396 48.1436 -28.69061 -27.358395 36.686398 -29.366035 6.0678544 12.1361685 5.994006 -31.497286 11.911793 6.8172774 14.284659 42.652298 25.314566 49.312172 -19.14473 -44.97091 5.508977 -21.175142 -3.9519346 -0.39379928 -4.4325566 71.60732 23.765806 -32.65006 -8.328717 22.024687 33.865204 15.878186 -1.9139978 -8.120988 -0.98847234 23.498726 32.572945 -12.488486 0.35579515 -24.796095 6.9661913 -35.24649 -2.214284 10.750074 -9.672724 -6.3032136 -12.28046 7.435318 -1.0043864 24.62165 15.9686575 13.075038 4.2533374 8.1156845 15.522698 19.12677 -2.7194967 8.092727 8.486778 6.715442 1.5034105 20.000109 40.53647 16.577726 3.9726112 3.6754518 -0.05184239 8.15668 25.624691 4.552581 -5.7307115 -24.592854 -19.67773 -1.9400167 17.80641 -1.6051978 -1.7457094 10.972848 -7.764298 5.3488045 -12.502434 -12.725599 17.428572 -11.549745 -31.641235 -19.935608 11.149218 14.43219 15.518199 4.372314 13.353706 11.249363 -4.459343 -4.6680036 6.6089344 24.014322 -1.4049375 -33.181202 -28.083855 -13.901655 -4.6267695 -10.876632 0.48389828 9.407547 0.8586627 1.3075261 -4.7913756 -12.17804 -13.076527 8.556113 11.026298 -14.80083 11.715654 12.61501 27.558725 5.9823527 -36.693874 -7.207085 5.501717 -28.916946 -11.736129 -6.1852508 -1.6301887 -4.449135 -14.147153 16.645658 7.991921 24.555725 -5.7018485 4.33894 -4.2953105 -2.3197818 21.071522 40.55695 23.071217 -4.3073664 -6.191774 10.184754 4.187646 -19.212513 -14.163237 -2.8826706 6.4969435 18.488714 -25.617334 -21.537806 -10.815168 36.50667 12.065108 15.25489 -14.026038 55.203876 1.8357518 1.8160354 -46.269054 -3.5797756 -15.57935 20.67997 20.95551	Senegin II is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cinnamate ester. It derives from a hydride of an oleanane.
46878522	1.2361867 3.1757784 0.3677637 -1.3945227 -2.6250443 -7.0405183 -4.261243 1.0267535 0.84279644 4.778227 2.3202536 -2.2902539 0.81406593 3.917687 3.2580276 -0.8659005 2.3601308 -0.9511529 -6.1163754 4.059154 -3.608959 -6.3641076 -2.420195 -3.9440715 -2.85017 1.6447732 2.193863 5.264034 -1.1831391 -3.364699 -1.9142876 -2.288831 1.4717826 3.008917 5.4820743 1.8645625 1.1643639 3.1884282 0.05152672 2.9423907 -2.212638 0.54946625 2.7906208 -0.7879529 0.5611521 -0.14446056 1.1491284 -2.0645971 -2.3464146 2.645465 5.3819795 -1.3346889 3.6900396 0.27485353 3.12806 1.0501192 -2.2071762 0.8162705 -0.7766006 -0.07764569 2.5637891 -2.570724 -2.1853237 2.3620691 -1.5194064 0.44059366 0.31839335 3.999278 0.24204648 -4.082675 2.5206504 2.9842021 -4.805478 -0.7644579 -1.4760679 -2.771662 -4.276399 3.4346461 1.6412172 3.7003894 -1.5109385 -2.535214 0.6010374 1.0287793 1.0992059 -2.2012196 -0.62249863 -0.20408808 2.6367183 -1.1537168 0.051705696 0.08104977 1.4445107 1.3273076 -1.4251657 -0.7742657 0.75752586 -0.26800442 -4.006055 -1.6127629 1.8983052 -2.1803594 -4.609922 -0.93392646 2.8225272 0.14976774 0.5797199 -2.0202186 0.5552468 -0.15599367 -1.3944912 -0.3164457 -2.0095944 -1.5738113 4.997664 -1.950349 0.31128085 1.4251062 3.8386302 2.880019 4.609565 -2.361378 -1.7482274 -2.5355084 2.803921 -5.567329 5.155305 3.1609814 -3.7992737 1.938682 2.3547397 1.3612344 -4.474197 1.7379662 5.750492 3.023392 1.4931475 -1.8051051 4.0110526 4.6663795 0.081488915 0.5681463 -0.20577882 1.9241238 5.1942515 -4.733122 -1.9528576 2.3143141 -1.790062 0.33600456 2.2038684 -1.7598554 -5.5034 0.37424797 0.39897105 0.7715745 3.5840907 1.4015391 3.258732 -1.6824224 -4.4137964 2.2745593 0.032029286 -1.1712346 2.499684 -2.0112746 4.874583 3.0338352 -4.655091 -1.1491443 0.38904002 3.8152924 1.938963 1.0071377 1.0065229 -0.30016825 1.8208307 2.014632 0.8100405 0.8811841 1.7174286 -0.68438977 -4.6734385 -1.9521258 0.9871872 -3.357444 -5.040121 0.17468515 -0.7194536 0.80382735 4.131681 2.3936038 0.8420275 1.3933666 -0.6621189 2.2484045 4.389162 -0.9034923 1.048038 0.8699124 -0.7447619 -3.0021515 1.7994522 3.7409866 -0.13681188 -0.3195541 2.225664 -2.6992521 3.5591614 1.548972 -0.08989255 2.303994 0.34561878 -1.6400232 1.0377436 -0.3046481 -2.1609862 -1.5380667 1.1139528 -3.484771 0.27965912 -0.8986067 -2.910427 2.121636 -2.2841542 -1.9209394 -1.1945704 0.5671021 0.6888666 -0.557178 1.8106564 3.5058293 1.9437755 -1.8929414 -0.7538592 -1.5029335 2.9231417 -1.9338917 -2.6666336 -2.6478944 -2.2799404 -1.319035 -2.07453 0.019041628 1.4053124 -0.5640978 -1.2273228 0.31640872 -2.5547357 -2.4658632 2.0548973 2.4404528 -2.0353389 2.2245233 1.5739466 0.7325213 3.470137 -3.1921017 -0.23688236 -0.48592156 -1.8568696 -1.68111 -2.5691373 -1.2582464 -3.2171206 0.032884404 2.996237 -0.43470913 0.414345 0.5093701 0.34652376 0.3547707 0.44021145 3.2055109 1.1466206 0.99414134 2.0503736 1.451908 0.52221864 0.15770577 -3.2327473 0.63524175 -0.3011219 1.0820528 1.769542 -2.1537802 -0.6918775 -0.74775326 1.171763 2.6748545 0.23813468 -0.31555918 3.4698863 -0.42731124 -0.7788698 -3.9809766 1.7983122 -1.0905101 1.9303226 2.3025453	3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate is the conjugate base of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3. It is a conjugate base of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid.
126456536	9.589065 27.545153 4.8774667 -10.511558 5.672058 -28.455778 -7.9412885 16.454454 -2.1568856 18.259499 23.828293 -18.597616 2.7332625 11.409151 7.7031302 -10.885479 12.137793 3.4582815 -42.4496 16.856052 -20.222698 -19.480692 -18.849684 -22.342402 -20.724253 10.553991 7.5506773 26.044617 -11.192001 -18.298016 -0.10274815 -3.1531768 0.27154183 18.940012 29.803436 13.395004 4.359032 23.49142 -0.080824174 6.1762238 -10.100241 -5.386559 -6.1370707 -8.1008215 -24.968801 2.9950814 6.7752275 1.5405663 -4.437178 11.978477 25.560846 4.3413653 16.481956 15.090791 18.746895 -9.015812 0.93947023 0.47783852 -6.825024 -16.925611 5.0358233 -19.031597 10.955577 24.82882 -2.7334533 -0.1192716 7.458951 1.1988616 8.705688 -3.7453268 5.0350065 6.124887 -24.641735 10.214603 -1.7995067 5.9735513 -20.951086 15.801748 8.647722 8.999416 -11.566289 -7.901717 1.7066334 17.58746 3.045022 -4.1453395 10.435095 5.2059903 24.194984 -15.842136 -1.9801971 -0.028911933 13.603945 1.3716984 -7.240356 -0.07347949 12.951311 -2.139914 6.269671 6.0209637 13.601354 9.761069 -16.163897 -3.4650178 -5.535522 2.7400007 -0.20034334 2.1916792 10.642195 26.469215 -21.644924 -4.0952687 -20.305712 -6.7947907 12.422553 -1.9829049 -9.802253 8.35846 17.940817 20.771933 27.244038 -0.7827965 -21.660524 1.259155 17.882584 -34.693645 34.97755 24.210169 -8.539202 27.380451 20.35674 -3.7733867 -20.68564 20.827106 32.868404 -4.762133 9.568572 0.29566634 35.18153 19.095901 -3.1260655 -4.886147 7.7042847 20.18917 33.172306 -33.579807 -10.006029 32.23249 -29.207485 2.8758824 14.736157 -1.7285008 -30.951706 7.038414 -8.538922 5.478968 18.560917 27.338835 33.96232 -13.973493 -21.490398 6.621965 -22.029264 -13.188756 15.882505 -9.633343 31.771088 19.127693 -17.17473 1.6785195 5.7616434 18.700624 11.082901 -3.9683194 -0.03011915 -3.5549784 33.32177 11.380122 -7.389969 -8.151832 2.4950233 -0.7764595 -11.706324 -2.3094294 20.905008 4.37617 -5.0631924 -6.5667467 6.0250773 3.4933202 17.01322 19.806183 4.350721 -7.4872513 -1.2825353 12.735846 7.865513 -0.9589982 2.3532906 0.0064343363 -6.1171584 -8.47129 13.306072 14.436906 5.9259396 -0.40157953 2.86708 -8.511422 15.032072 10.50114 2.6417623 7.2307844 6.319416 -3.2938464 4.0984855 9.192231 -4.27255 3.021881 16.924788 -5.1137085 -6.432275 -1.5319724 -11.725258 10.897243 -27.904373 -6.1003604 -12.792437 0.86646533 -1.2751232 2.925229 3.3546274 13.676936 -6.4739323 -8.851776 1.9377829 0.33454913 23.38071 -6.753934 -9.529702 -11.619145 2.6967893 -1.1777916 0.26067424 -8.205875 12.337646 2.8396928 -1.6507952 -9.18832 -7.172788 7.742592 20.416685 9.498345 5.2048664 2.9516463 0.4506187 3.0616455 12.0280285 -21.444479 -12.805502 -6.7403727 0.93876225 -13.017969 -7.9857984 -5.794188 8.500251 -1.0639855 15.720033 -0.046531856 15.371381 -8.162441 -3.3870978 3.796475 11.736389 -1.5041137 20.771843 15.818759 -3.9065013 -10.555233 6.3647785 -1.4888767 -4.4198976 -0.85152245 -11.091477 3.5560553 18.228577 -3.9999223 0.49240866 -9.366813 14.842683 0.84679615 17.329351 -2.623842 18.514091 -6.809136 4.7104845 -17.99776 -0.96096736 9.816016 7.7053194 8.211373	15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (5Z,8Z,11Z,13E)-15-HETE. It is a conjugate acid of a 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA(4-).
91826522	-0.61986446 9.309812 -3.2915068 -3.1039171 2.2183387 -9.208277 -13.310557 2.5866683 -1.8777254 1.5383754 9.561203 -7.066421 -0.51791203 9.562824 3.9318564 1.0389308 2.395135 1.5045235 -11.480977 7.0152097 -9.211684 -1.9450622 -2.1523566 -6.245111 -0.9433919 1.8981302 -4.127585 9.4612255 -0.51303947 -5.0377436 -1.5790838 -3.593928 7.0573893 5.1596045 0.756182 4.5666003 4.253482 3.333975 0.9440018 -1.5692755 -6.64414 -2.2574308 3.7518868 -4.3772535 -1.1066647 -3.4690979 9.34195 -8.33368 -2.3668175 1.3867625 7.168491 -1.1218026 7.5186434 3.5654488 0.6630744 3.240977 -4.905623 -3.319455 -7.6468997 -0.15876368 -0.018978864 -0.23596084 -0.48039556 2.4564478 -0.21462354 1.1883646 0.5742503 3.2564638 -1.9424568 2.9426062 1.0951884 4.003462 0.95234716 -1.4249202 -1.5831032 -3.0264297 -3.4408557 7.2056975 11.807622 6.924041 3.2605824 -4.7894607 0.2983744 0.7908298 -1.0304158 -4.5302367 1.3216906 -0.83572066 11.591899 -2.506433 -0.9651012 -7.6595907 -1.3645833 1.4397582 -1.7676293 3.8526108 -3.0592365 1.1318034 -7.7130623 -0.39717454 -0.46989542 -4.7723 -7.6643276 -2.6667042 3.450541 0.21713345 -0.6672671 -4.8312154 1.7709647 3.9322782 -4.490546 -6.68321 -0.8639883 -3.6668048 7.746858 -5.203627 1.2788413 1.657439 2.5797348 6.201894 4.965584 -3.6669474 -7.0696 -3.141055 9.889303 -6.465255 8.223835 5.6049614 0.3013023 3.3510935 1.4352562 -0.9297356 -10.919239 4.1121807 9.695016 6.9466524 1.6429018 -5.4467125 4.441516 6.259339 0.58330876 -0.12587619 2.235239 3.46149 8.83129 -8.197394 -3.579373 6.4834185 -7.675735 1.7225268 8.472284 -5.5402713 -11.681685 -1.0681155 0.023447081 0.12174529 7.7597914 -1.1600114 -1.1681434 -6.6275716 -1.159954 -0.93320274 -9.458851 -3.1882625 1.7520884 -7.0475764 14.299485 4.8677893 -4.540678 -4.385104 -2.682608 -2.8259485 9.069761 -4.9271507 5.616041 -5.4202094 3.4665637 -0.98567975 -4.570856 3.3293183 5.790492 1.3080915 -6.733772 -4.116331 7.209016 -0.14814407 -8.6309185 3.7355757 -3.329334 -0.65975964 12.351135 0.046688396 -0.40906057 -2.8176816 -8.980365 -2.4205809 3.667185 -4.827696 -2.0981946 -2.0803695 5.4269576 -10.739825 5.656735 3.0950785 1.534091 2.6220393 0.24402979 -3.3255234 6.510468 4.1841908 -3.5376968 8.840106 3.037086 4.384777 5.8668714 0.75051916 -1.6216633 0.7923405 -4.6627045 -1.9560906 7.3384585 -14.170393 -7.1554513 -4.4893007 -4.77979 -2.8632889 8.046415 -9.453973 3.432084 -6.9647555 4.115635 9.584381 5.647107 0.83392805 -1.7689517 1.653402 -1.9321766 3.2992895 -0.24938393 1.4034672 0.25327212 -11.20674 -7.493336 3.6720362 -2.4308646 -2.449683 8.756015 1.6671898 -7.173125 -0.30303022 2.3905418 10.116997 8.267082 -2.6683085 -6.323624 -1.4397899 6.1312127 -6.201301 0.39481035 -7.9128585 -1.437978 0.3813719 -3.7643445 5.217399 -10.882984 -5.1539774 -3.410315 1.3935962 2.4635017 6.7734084 3.0352473 -2.7450073 3.4277205 12.286409 14.991423 -7.992806 6.0966964 4.394124 -4.709976 -2.0303824 -10.208032 -9.346188 -6.6301327 7.028485 4.6113906 -4.0877666 2.3869233 -3.9703228 3.3749895 -0.7593503 3.5537558 3.872383 6.0903716 -6.168019 6.0761566 -2.8437994 1.6361829 0.7039574 1.1864538 3.247777	(R)-eberconazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-eberconazole and nitric acid. It contains a (R)-eberconazole(1+). It is an enantiomer of a (S)-eberconazole nitrate.
59027833	6.177108 12.965781 5.654932 -13.135166 3.8716757 -12.395623 -5.32831 11.892062 -7.1126046 6.255649 13.064715 -14.259162 1.287141 -6.3657084 -3.487162 -7.801659 -2.171802 10.278716 -19.320007 0.5603916 -12.326263 -7.654095 -0.40868276 -22.574615 -6.8491716 12.151172 0.31698027 15.277417 -11.79826 -11.53406 1.8384643 -9.942405 -4.3692074 11.034252 14.0538 10.6834 -8.563269 26.427858 -3.982557 11.676125 -7.078324 -13.742343 -2.6303072 -8.177072 -19.080044 -0.38714707 -3.3051794 7.225808 -2.0386856 12.121537 16.26029 6.869566 11.022422 9.8988495 11.4287405 -13.756948 3.7636654 -2.6387072 -2.673082 -6.87849 -2.8742514 -20.832026 4.5570765 23.551233 9.918416 1.2728633 1.704516 -4.071574 9.355087 -1.5238544 -1.1048523 -0.31808642 -10.738111 11.676752 -5.12422 1.1713881 -5.5015335 11.835444 2.951852 4.8289456 -12.716124 -4.64097 0.012611255 10.910256 4.115269 -0.830732 10.293152 9.86957 24.295303 -11.161519 4.186793 10.593156 9.649846 -2.2451086 -0.4013182 -0.24973583 7.1446514 -1.8310056 11.763157 12.727505 12.422211 9.352267 -10.209718 -2.5483975 -17.664684 6.5851164 3.3745303 1.1988766 5.7451262 18.214544 -8.80761 6.9058466 -15.445576 -2.4425392 5.4137177 0.8438072 -5.426597 5.663496 12.169455 14.834034 22.11781 6.4159307 -16.866789 -2.0633228 8.385197 -27.735569 16.344254 22.064163 3.6829357 13.8897705 20.755945 -10.661968 -9.680307 10.7721405 16.295841 -3.606824 8.681124 6.6370196 26.925713 1.1342409 -12.790315 0.29896262 -1.3967415 9.24388 24.06235 -29.096321 -7.187677 23.472288 -16.108404 4.0504794 8.409646 2.1888795 -14.774007 3.823335 -9.303554 8.110351 13.875887 22.87553 29.237982 -2.8263896 -20.170721 3.2527308 -13.06911 -14.104944 14.7840805 -0.07296009 15.706541 15.967501 -12.601308 14.524247 10.662592 18.05588 -1.6698203 0.1835092 -6.2856054 -2.5136628 28.466898 11.496449 -19.841671 -24.275646 1.568941 2.6350505 -10.462179 3.0684774 12.662249 8.1816 -2.0440252 2.5864468 10.342407 15.323594 4.8312464 25.967014 -4.1308227 -0.66186553 -2.171367 1.3882095 3.86663 12.447388 6.2719274 2.7781727 -15.530857 -3.0601354 7.890411 10.064949 5.3915153 -11.642325 1.3148695 1.0617231 0.87876177 5.3225493 -7.7502027 -3.4163125 8.077206 -15.440728 -2.5576966 0.2172018 -12.660573 -2.1479635 20.947365 -6.0341463 -7.1529346 10.175789 -10.030975 10.610165 -34.19469 2.1206422 -9.855924 2.413872 -12.025839 12.516591 2.001418 6.692941 -10.72607 -11.048045 3.1239789 0.89602023 24.049576 0.13687342 -10.003004 0.9251037 0.23518723 -4.5916677 7.1351023 -7.2981224 10.118171 5.229404 3.6559708 -4.3616595 -5.4844217 13.694149 11.266655 -0.9944005 -1.8020327 1.1341108 3.1873097 -4.8132377 10.493159 -16.641226 -11.750982 -6.199429 4.3293443 -11.077801 1.6611543 -9.23283 13.602447 -2.0487142 0.116549745 -11.112971 14.511613 -8.447976 -8.398464 -4.990404 4.1303825 2.043327 6.9543743 24.05377 -7.896871 -13.760918 13.711243 -5.160126 -6.420404 -3.9789913 -7.687142 -4.4042535 18.137367 5.540951 3.999979 -4.464422 11.848941 7.7146335 17.366268 4.0717573 14.091828 -3.3488727 8.680213 -15.714268 6.157569 -0.4310258 8.75592 12.072581	1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol(1-) is a phosphatidylglycerol(1-) that is the conjugate base of 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol obtained by deprotonation of the phosphate hydroxy group; major species at pH 7.3. It is a phosphatidylglycerol(1-) and a 1,2-diacyl-sn-glycero-3-phosphoglycerol(1-). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol.
122198247	5.8866386 8.83228 2.250056 -6.951843 -2.4890912 -8.304186 -6.33608 2.1063478 -10.827955 8.489124 14.527965 -7.70449 5.3759656 3.3292873 2.1831737 -5.297642 5.5356026 5.917101 -13.10603 4.1040645 -3.2056837 -3.2410944 -1.1598142 -10.521679 -6.1151204 6.5511856 4.544027 14.347292 -6.1346884 -7.1972733 -2.2846825 -6.671136 -4.4397626 5.5235424 14.890922 8.331223 0.05129443 9.010329 -0.107958026 7.110451 1.8909619 -10.087985 -1.019011 -1.0154942 -9.014547 3.8443253 -0.6470492 0.9975772 -3.6895013 2.7740717 9.116392 6.2379217 7.2437043 6.8181286 2.4977803 -5.249858 -1.5694554 0.6834369 1.1432006 -4.9052086 0.9491981 -9.846373 -1.776585 11.957221 3.3487186 0.35198548 2.593079 -0.17808005 6.318125 -12.038119 6.6137395 -1.4502298 -6.439284 1.4774525 -2.292161 3.2683537 -5.7680917 9.03533 3.4658623 4.1525836 -4.613497 -0.57298523 2.2003508 11.894154 2.356927 -1.6166553 -3.1510198 0.32180455 10.102995 -7.324796 2.9204402 3.8377128 8.1884575 -2.89277 -3.085277 0.1811178 -0.95028985 0.40566435 1.1069467 3.499464 4.8470497 1.1045622 -6.358149 -2.5253 -8.34824 7.093058 -1.979102 0.39576185 5.357901 8.619363 -6.8091335 0.3055885 -12.805753 -5.2987604 -1.0894766 2.5676534 -8.040539 7.132302 7.228913 10.245015 16.479351 -0.2924763 3.887734 1.122353 9.479392 -20.706528 10.122074 13.9688225 -5.7402735 10.28453 10.69841 -8.079171 -4.7495832 2.5513647 8.473635 -5.812201 3.095176 0.30654466 13.281518 4.2658896 -3.4657412 0.52780277 4.829639 6.1612844 9.8937235 -15.814696 -4.1672134 9.648922 -6.7495317 -1.2900895 -1.5275723 -1.7414674 -10.737934 2.1183138 -1.4331425 1.1433773 -0.6223254 9.659792 15.147424 -2.341986 -12.34277 7.889389 -0.36548978 -6.248581 9.788586 0.03668294 2.7656116 11.294994 -4.1091247 6.1699176 -0.3175705 9.549597 -1.9902456 4.399243 -1.2898109 3.134893 14.082674 3.8161142 -6.8649983 -6.5045877 2.6923184 3.04697 -6.942759 -0.62601197 7.5367265 3.1181757 -6.002543 -1.7694343 4.900366 8.006793 3.8706725 13.010619 1.7112694 -3.1414948 2.3022819 7.5280833 8.135695 4.2829266 7.117115 1.9197109 -0.2618967 2.34005 2.8162239 0.15654367 4.912354 -5.2916927 1.1673626 -5.938716 4.202692 -2.814242 -4.0829787 2.7887535 7.011031 -10.402555 4.645168 -4.7574034 0.809324 -8.49781 6.377768 -4.162619 -3.5634341 10.267324 -5.9829426 4.4082556 -17.20148 4.6457815 -8.724655 -0.9617599 -5.199457 6.0985575 6.0401564 2.4020834 -0.55476534 -6.0924835 4.3490386 -1.2433945 10.540079 -4.952327 -8.834015 -8.237462 -2.4589663 -1.4978402 1.3430513 -4.069445 0.17822525 5.850176 -2.9715424 0.33916923 -4.6953764 11.721728 9.959835 2.8184834 -1.315159 2.3622682 4.444618 -5.805948 11.06991 -1.7091496 -9.865691 -5.8698363 6.2635508 -6.327765 -3.3266883 -4.1518264 3.2798696 3.7493145 9.054477 -3.7807183 9.713741 -3.1587858 -6.241948 -1.869245 1.5759659 3.6665895 -1.2045642 13.327881 0.6985925 3.0548728 7.1337132 -5.7361627 -8.515139 7.1185346 -5.4389563 1.8036642 8.961393 8.252949 1.4243716 -4.7936606 8.207262 7.178983 6.7629175 3.174157 5.563065 -1.5893539 3.1309144 -1.6676775 1.4806339 2.1570945 3.2534945 2.1228595	(4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoic acid.
21576541	6.6170764 4.818348 1.5301385 -3.8398285 -8.00623 -7.135934 -2.9535704 -2.3889894 7.8808403 10.627215 9.882338 -8.927227 -6.1282587 14.864583 5.560728 3.0643764 18.634476 -5.2105937 -14.396108 7.9245305 -4.013843 -21.106136 -12.288112 1.1255957 -10.673598 5.252202 0.5889951 17.105556 -0.018313471 -10.317786 3.7253156 0.07266496 -2.365511 8.938249 16.332422 0.1850417 -3.4521637 8.826184 -7.4473104 0.39013964 -11.389364 7.1264153 20.390999 -4.119661 -3.314504 0.54668546 -0.0137514025 1.5009495 -4.6557198 7.545965 8.757038 -10.081676 6.653527 0.53270787 3.9401748 13.674299 -0.92996883 15.342569 -1.4493761 -1.3693215 11.939446 -10.263684 -3.9462984 20.308111 -7.5299916 -7.160389 3.8635542 5.027098 0.5448632 -7.196843 -7.2605295 0.746076 -13.1397915 -1.9427965 7.472467 -5.3593454 -1.3877697 14.819067 4.902158 6.933474 -5.252986 -4.236044 -2.0114183 10.101986 4.614881 -6.1020427 4.4129066 -5.8013124 12.90711 -2.174089 6.6030397 -1.5009922 -5.2554417 3.377607 -0.59120816 7.654088 2.4134185 5.3856726 -9.988853 -6.3207536 3.8919125 -12.295434 -8.469023 1.4654677 7.744896 8.937906 -9.369366 -10.714822 -3.3486736 12.334366 -11.689003 8.306718 4.9174633 -2.2918859 13.442497 -8.320832 -0.6711389 -1.2904704 9.139996 11.960799 4.993498 6.1780324 -7.096072 -3.5835454 12.995216 -16.388391 10.457726 5.251539 -6.6317363 11.049089 -0.7782322 3.2818274 -16.300041 4.7095895 16.523495 7.5423284 4.8715906 1.7903887 17.839216 12.284945 -9.3474655 1.3517436 2.6190996 5.270814 6.704599 -13.101152 -12.52958 8.243408 -5.640911 0.260109 -5.920973 -0.7490562 -10.835027 3.466638 7.734855 0.87379634 10.16876 8.453099 13.287798 -6.5282106 -8.082198 2.011299 -7.8252406 -2.6214588 -14.8223295 1.1422687 17.62705 5.018887 -12.038899 -5.230462 6.3285007 10.639305 1.9194155 0.23031005 -3.9649806 -2.6898072 2.9834867 10.967337 -3.6620734 2.7162352 -9.000639 3.8324172 -12.761658 0.5239736 7.325315 0.2989648 -8.343055 1.9346145 2.4247265 -0.030529372 11.951522 8.094197 6.0396795 -7.6348534 7.1507635 2.977881 11.240098 -1.3214408 3.4024956 3.4339085 3.5988579 4.839245 7.852049 13.53333 4.6565304 4.251729 9.591773 -1.5897776 5.272376 9.14808 2.9465916 -0.75035673 -11.565452 -9.516018 4.5320086 2.149405 -0.33778518 -2.7432485 3.7839522 3.2834754 5.723102 -5.943271 -7.463577 2.6472378 -2.305418 -13.74385 -4.9052076 6.813486 4.138457 8.789252 0.46081936 2.8884964 3.9549432 -5.205045 1.5466331 3.5255392 6.1222215 -0.4757285 -7.220885 -16.268593 -6.084355 2.4337335 -7.6331577 4.080853 -5.1014323 -3.5379026 -2.2441556 7.829256 -5.40908 -7.872007 2.7036154 1.9735122 -6.441173 1.8760458 3.3020904 11.445428 5.6700144 -7.264099 2.249193 0.7708224 -13.21319 0.05891402 -6.340735 0.45286816 -2.8513632 -7.461916 7.0403733 -0.9049779 7.924283 -6.305404 2.495809 1.1189486 -5.01215 14.293062 9.967856 2.4977252 -3.6412017 2.570945 -3.0309188 -5.3345504 -12.180525 -3.9063883 -0.47927293 -0.12158023 0.6997955 -8.806571 -14.119212 0.16945992 13.216194 5.863236 9.476605 -5.907425 21.239618 6.4944477 -7.337534 -20.155037 1.6592811 -5.6366243 6.80327 9.244032	Protobassic acid is a pentacyclic triterpenoid that is oleanolic acid substituted by hydroxy groups at positions 2, 6 and 23. It has a role as an antifungal agent and a metabolite. It is a pentacyclic triterpenoid, a tetrol and a monocarboxylic acid. It derives from an oleanolic acid. It derives from a hydride of an oleanane.
86367	1.0411294 6.945808 -3.1341693 -4.0525365 1.09376 -2.8186116 -7.2576585 2.6631346 -3.1262517 3.5788977 5.1026893 -4.227 1.0832406 7.6693335 2.5823805 -2.7653751 3.1763475 0.07032286 -7.044146 3.7615705 -4.1355963 -1.1715736 -1.1972867 -3.9213448 -2.4096484 -0.14302984 -0.2204079 6.4034805 -0.86012876 -3.5461102 -0.029086769 2.0787723 1.5673466 4.729082 1.7906494 3.2597523 2.3432891 2.3468823 0.5013966 -2.019853 -2.2559474 2.7498264 2.662942 -2.3701563 -2.3904054 -2.7131245 6.495604 -3.4971004 -0.83902335 3.5229886 5.285246 -0.026549831 3.1157935 2.564629 -0.36510926 0.29084647 -1.1845173 -1.754335 -4.897044 0.29205817 2.187419 -0.56744313 0.21587229 2.1971211 -1.7070166 0.090776905 -0.92708665 1.2075752 -1.240972 1.2551788 -0.36805183 1.8392605 -4.086386 -0.76330584 -1.5808061 0.5514542 -2.3728855 5.1722026 4.9145346 4.7875814 0.80183154 -3.0438104 2.0887089 1.5029378 -2.181084 -1.468581 1.0139128 -2.4579847 5.832707 -3.410701 -2.1414652 -5.7321386 -0.8711764 1.1463125 1.2119377 2.1488945 -0.84052265 0.06652911 -4.539138 1.3513486 -2.176352 -4.979938 -4.7894645 -0.9422325 3.0916643 0.45404094 -0.87128514 -3.4731295 -0.14648664 2.9381294 -4.0752225 -2.3879125 -2.537564 -3.3229616 5.577899 -5.0437374 3.3816323 1.8792176 1.1549373 5.9724207 2.3685153 -1.930554 -4.375894 -1.8898466 8.138886 -4.8523 7.183394 2.7537751 -0.9468647 2.6798508 4.2758517 0.4912521 -7.6551743 1.0117288 6.1000433 2.1040423 -1.1803957 -3.348899 2.3067958 5.3118134 -2.6704028 -2.15406 -1.48039 3.9476738 5.0649633 -4.0377545 -3.1776445 3.2307382 -7.085199 1.6920694 6.1976385 -3.2713985 -9.455055 2.100734 -0.4291291 -2.2198951 2.5816336 0.60663635 1.1385118 -7.079164 -0.54083633 -1.9100418 -6.199996 -1.6422367 1.7818655 -3.1014028 7.076541 2.4564657 -0.23191932 -2.6333044 -1.6957644 -4.4376116 5.3502645 -1.9242542 2.856833 -3.5445025 1.7678938 0.6164921 -2.7417886 1.6051155 5.210932 0.68117386 -1.5542818 -0.29411155 3.9930043 0.3618266 -3.794326 2.0952868 -0.83978117 -0.30063766 7.1641808 -1.7936869 -1.5494614 -3.4067748 -3.0600867 -1.8016512 -0.3005619 -1.8591833 0.60927486 -0.91021544 3.056908 -6.402356 1.5125153 2.7544384 -0.084053054 3.5035913 -0.2837748 -1.6984566 5.827034 3.103232 -0.98769397 7.4209003 2.1680698 3.81409 4.398631 3.0376792 -0.73590815 1.9151988 -2.3697484 -1.3462055 3.4490519 -9.787702 -5.560515 -2.1912282 -4.458272 -0.022417322 5.6140833 -5.0591187 2.0478933 -1.9172602 -1.9754472 5.6514964 3.3820658 -3.9778323 -1.1431701 2.0067997 -0.98435235 1.047903 4.018717 -0.9447174 0.34262192 -5.115308 -2.8866394 -0.09826082 -2.4935398 -0.9441346 3.24122 0.81988025 -2.3678093 1.4195276 1.3588995 4.436483 5.482118 0.26881015 -4.147828 1.7063122 4.019667 -3.1601195 0.8592742 -5.3061495 -2.1106408 -0.8354967 -6.121279 3.8279881 -6.672952 -0.16550344 -2.5710166 1.2424672 1.0843418 4.3743534 0.14982864 0.09431186 1.808088 5.0594044 8.48895 -6.0871763 3.1867454 2.5760067 1.0370133 -1.2259016 -5.3206553 -6.311045 -1.3271422 5.405744 2.0690787 -2.7681375 1.5539219 -1.9335737 3.4172547 -2.6678004 0.2796381 -0.349192 5.6919484 -2.2845619 0.9356272 -4.8764687 1.1432425 1.911671 -1.783048 2.7890532	Cyprodinil is a member of the class of aminopyrimidine that is N-phenylpyrimidin-2-amine carrying additional cyclopropyl and methyl substituents at positions 4 and 6 respectively. A broad spectrum fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. Whilst it is a recognised irritant no serious human health concerns have been identified. It is moderately toxic to birds as well as most aquatic organisms and earthworms, but it is not considered toxic to honeybees. It has a role as an aryl hydrocarbon receptor agonist, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound, a member of cyclopropanes and an anilinopyrimidine fungicide.
5460215	2.1739352 8.280716 2.7581134 -3.184144 -2.9171944 -9.625916 -1.8828062 4.5003567 -0.6108072 3.157289 5.4543853 -5.6049924 -1.8245609 0.38774297 -0.6945814 -2.8810253 -1.319362 -0.48191684 -8.719243 3.7350447 -7.768811 -7.921369 -3.9327276 -5.1646233 -4.994068 3.1971073 2.2141545 4.1499567 -3.4799535 -7.238373 -1.8795907 -4.7299843 -1.3253034 4.147544 5.342581 4.300182 -0.69209015 5.5543575 -2.7014835 4.8756347 -5.546261 0.0061154887 -1.1625918 -2.3828135 -4.810175 3.221509 1.8658092 1.451626 -3.6192884 2.1561785 8.780846 0.5787555 3.916256 3.4742775 6.0192466 -0.64416325 2.4900546 0.41287634 -3.538954 -2.5679584 2.216189 -5.3688946 3.6681113 3.9449024 -1.1628647 1.3743732 4.610987 -0.11677839 0.9749449 -0.11837768 2.4030445 5.29338 -6.2426176 0.44405666 -3.449154 -0.55638397 -5.777039 0.49215996 1.0536572 2.4313366 -3.8057482 -6.320442 -0.94541395 0.4642774 2.1631632 -4.3943725 4.3093224 5.0612545 4.836619 0.84460866 -1.1816101 -1.480298 0.74625933 1.2434694 -1.3867049 4.633431 4.402977 -0.90307385 -1.357593 -0.10843732 5.337576 1.1291523 -4.3666625 -4.8217993 -2.6206474 -4.683802 -3.1644847 1.0117587 1.604885 3.5796652 -3.261405 -4.026059 -4.508521 0.62344956 5.587965 0.5315734 -1.3817946 0.15903074 3.8871894 2.8134985 4.8918757 0.21149644 -8.5759535 -0.47809726 1.3897668 -3.9086845 6.906604 8.6673355 -1.3731157 3.0697608 4.2515864 2.0708747 -5.6714606 3.6480181 6.3544483 -0.783698 1.6342772 -0.8879899 10.095002 0.41855147 -0.7699762 -1.613493 -1.6460744 5.0422077 8.406976 -7.9308515 1.1604478 5.9024816 -0.9833825 1.3530679 2.076424 1.1837149 -8.141502 -1.5320848 1.9513036 2.6951025 6.3935575 5.588233 6.286505 -1.3413706 -6.104532 2.2893963 -2.9264297 -4.2335505 2.2379763 -3.800973 7.720848 0.649457 -4.8897095 3.1757774 1.627039 6.74592 3.270252 -2.302307 -2.0915549 -0.25324848 8.623956 6.9621515 1.3829039 -6.9849195 -0.4930734 -0.5569412 -5.8435 0.9098136 1.2818762 -0.9501847 -0.8993322 0.73261476 4.213713 2.9320533 3.675693 7.619672 1.816016 -1.0921575 -2.3671067 1.8692183 3.4046757 1.4687096 -2.4993427 -2.2741034 -5.9165063 -0.21206081 4.0563974 4.575826 3.1045868 0.17450672 0.48701334 1.3524878 4.829775 3.7551076 3.0443158 -1.620713 -0.11770381 1.1649714 -0.4920537 0.87760705 -2.9141862 0.3823462 6.848125 -0.63210255 -1.4875135 1.0317357 -1.796886 3.602313 -6.6388254 -2.047335 -1.2866004 1.9694963 -4.178994 2.4817386 0.42727607 4.394917 -2.5538254 -0.571057 3.4899888 -3.6088896 4.8865447 -2.4065034 -2.9498184 -2.4225295 2.3965561 0.07111614 0.46678987 -3.5518775 7.537431 -0.5192317 -2.4084308 0.7248115 -0.40580884 1.3816674 5.0224648 2.1698046 0.20974335 3.175283 -0.797772 0.037658226 2.5028877 -4.163122 -0.63434464 0.38008046 3.1012259 -3.5985785 1.0191339 -2.39818 1.3574035 0.9604697 0.9044668 -0.06348173 4.490461 -4.479473 1.160573 2.0569181 1.0293353 -0.36204678 7.2950635 4.878533 -0.060639102 -6.7254696 -0.2867908 1.3482403 0.75885695 -0.5220067 -1.6089785 -0.3294778 6.2741547 -1.9800234 -0.027116261 -0.22004157 3.0537226 0.46172518 6.749428 0.050135296 5.0468 -6.3198876 0.20136929 -4.9066997 -3.764695 1.948388 4.610872 3.9031522	7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid.
419865	-0.52571636 2.9404464 -1.1454511 -1.9248781 0.06841654 -4.9883394 -1.5069644 2.5314322 -1.6074606 0.8519856 1.0642298 -5.2412887 -0.8750515 -0.7310659 -2.1435876 -0.4988862 -1.2715168 -0.5677959 -6.064034 2.1302037 -3.536683 -3.7268164 -1.8784332 -3.999239 -1.0087945 2.3614979 0.012464404 1.6134452 -1.6169933 -3.5639243 0.5062743 -1.6051823 0.6715837 3.4427822 2.4246771 2.1109722 -2.6302526 3.2520354 -0.83409256 3.4544468 -1.8592824 -0.93100655 -1.195528 -0.7453482 -4.449875 0.86752397 -1.292482 2.4217353 -1.6103837 3.324733 1.6712292 1.1000292 0.3124411 1.8705089 1.6347054 -0.44082373 2.1744242 0.4918077 -0.22560856 -3.057114 -1.3281732 -3.1778336 4.256984 4.363785 -1.8915457 1.6056067 2.4045844 1.5023475 -1.1273187 1.3004612 1.3048878 2.7020578 -3.4231744 0.29216552 -2.1860704 -0.3882724 -1.5586821 1.8597666 0.8956815 3.1839812 -3.791669 -1.8109403 -0.34521246 3.3975456 1.8707192 -2.8949072 1.0004762 2.4486718 4.5697927 -0.12808447 -0.824984 -0.49709827 -0.9018559 1.5332844 -0.59216803 1.8369722 -0.23356993 -0.47323412 -1.1468554 1.6481564 2.5397341 1.6417826 -1.8800229 -2.022862 -0.26430187 -1.5462712 -0.99186885 1.725831 -0.38850638 1.5320072 -1.6215173 -1.6932307 -3.239546 -0.19747132 1.7497832 -1.8876374 0.5747525 1.894244 2.1850824 3.358059 1.4772471 1.3427556 -4.596665 0.10365097 -0.28961593 -2.049416 3.9079783 4.9016433 -1.4877245 0.36857957 4.375773 0.43158042 -1.9096696 2.4781473 3.9287875 -1.235014 -1.1485844 0.7067505 7.1222277 -0.5048716 -1.2652292 -0.27270135 0.7581167 2.7537446 5.173391 -5.32969 -2.532432 4.1599126 -3.0513897 1.1480597 1.4992111 0.036075294 -3.3664975 1.5882802 -0.27930537 2.018334 5.039429 3.1634023 3.5794172 -0.84018713 -3.0831227 -0.038222402 -1.8611062 -2.8804405 0.9437107 -2.064312 5.5451517 1.6664777 -0.9457046 0.9350963 -0.28624076 3.1076372 1.4289855 -0.65564036 -0.81443524 -0.9003135 6.775386 3.6852343 -4.6601386 -6.0556297 1.1734011 -1.6182344 -3.6997435 0.06544249 4.246155 2.3671994 -0.18809879 -0.83829236 3.2182043 2.4696093 3.7190495 3.8275802 0.45264366 -2.2967017 -0.99959457 1.6684015 0.7888578 2.3248694 0.7960225 -1.5611157 -2.7989204 -0.24682379 1.9523171 1.2488283 1.3491153 -1.3254799 0.4283165 0.45816615 1.5792232 0.95203 1.1864823 0.16080655 0.07664417 -0.28355134 0.7906027 1.48782 -2.860737 -0.5582772 2.9325125 -0.8627696 -1.0227011 0.76509166 -1.3282393 2.621858 -6.4762897 -0.5436419 -3.5907836 0.9095436 -3.0653229 2.8283541 0.07758458 2.4920716 -3.1177173 -0.69690937 1.3398423 0.46118453 3.1742816 -0.00660995 -1.0975769 -0.8884178 -0.5149561 0.014637008 0.6969883 0.5721968 2.4541209 -1.2829658 -1.0937114 -1.2075311 -1.5947205 1.0405536 3.5730011 0.870752 -0.9901897 2.7874808 -0.5602237 -0.23986603 2.1441023 -3.7909293 -0.071792655 0.76704013 0.8258581 -2.6139596 -0.0706123 -0.60335076 2.3186557 0.35536152 3.0488636 -0.041960903 3.0349963 -1.963205 -1.1134374 0.34924984 0.16423456 0.34013182 3.7187095 2.3305504 -0.9144039 -2.1460683 -0.14924651 -0.58904517 -1.6124656 -1.7163396 0.5327513 -0.20241901 4.5680304 -1.5798357 0.13286215 1.0095179 2.1259346 0.0049580485 4.398901 -1.7173976 3.4070282 -2.8912053 -0.91235447 -4.8777485 -0.015073761 0.44386965 1.5383861 2.3943815	3-hydroxylysine is a hydroxy-amino acid that is lysine substituted by a hydroxy group at position 3. It is a hydroxy-amino acid, a lysine derivative and a non-proteinogenic alpha-amino acid.
10250876	0.64125466 4.0197406 -2.6110985 -3.7786405 -5.6557403 -7.7581406 -6.0756316 3.9160037 -1.4041591 4.4194164 6.6426735 -7.0049815 0.3875069 12.335745 5.5871887 -2.7494693 11.227955 -0.24052937 -14.134496 4.0370355 -6.391651 -6.4569654 -0.22144079 -6.9446473 -2.1173067 -2.7760437 0.8004825 14.206757 -4.0507455 -4.2802496 -0.2421984 -2.2265732 4.169444 7.0805755 4.534953 5.7438893 4.6070795 1.2995209 -1.6877779 0.38191098 -1.2950757 2.0887809 1.8267362 -9.35714 0.17917249 -4.0444636 10.57052 -5.257285 1.7304436 7.3671546 9.084178 -0.4614455 5.999388 4.5745597 -1.1620891 5.2099714 -5.1672535 -5.576438 -4.3096647 -2.4309459 0.8361945 -5.883181 -0.85495675 6.3882284 -1.0118473 0.32322294 3.6495762 4.682794 0.5001453 4.6983237 0.8255371 2.1615644 -4.9938164 0.89693207 -1.2775737 -2.9779742 -7.9332395 11.89593 9.585941 9.2277355 0.109094195 -1.9776297 2.074313 3.1436818 0.86671174 -4.3282948 1.0848551 -4.085608 12.8657055 -3.9084592 -1.8994553 -7.6812997 -1.4793332 1.1681132 0.7265033 5.0820665 1.1955467 4.301221 -4.27196 0.4513814 -1.5116484 -8.251317 -6.195029 -1.889796 4.4131365 2.0095673 -3.2723033 -2.2867863 2.829276 0.41885749 -5.9124475 -4.075612 -5.0865564 -2.6459584 6.41605 -4.6362267 0.41153443 -0.1976043 4.190857 9.47581 2.973053 0.523495 -3.8256483 -2.8003864 7.39327 -9.089408 8.361107 7.330249 -3.811323 5.1922517 6.434468 0.41312125 -11.891248 3.5063474 10.740518 4.5477767 -3.2278848 -1.7973217 4.0531187 9.372614 -6.3681917 -3.6736004 -2.8706727 7.6542177 11.293113 -10.581942 -2.7531796 1.6833769 -8.708217 -0.019572474 6.798375 -6.7867556 -18.469372 6.344297 -2.2624726 -1.0997903 3.750156 2.2097924 0.7780942 -9.394055 -2.9809647 2.101081 -3.1443346 -7.0351987 3.497992 -1.694783 13.300853 7.7306914 -4.8013644 -6.8383183 -0.81371534 6.181464 6.397931 -0.804991 0.7375332 -4.132522 5.567725 5.131372 -5.675454 1.903813 7.904065 -2.6187656 -8.660521 -1.2108445 3.0526423 -1.3910104 -7.6430764 5.861142 -0.03148949 3.2712705 4.747415 0.3879284 1.1216328 -1.713607 -3.969648 -1.459476 4.823781 -3.3907146 -1.25691 1.0742322 1.6926847 -8.897847 2.493907 5.448045 -2.539785 1.4556648 0.41337872 -3.882189 7.1256795 2.4319496 0.2528573 6.2592306 -0.9638446 0.11376085 3.4665172 3.6590514 -0.91917956 4.8040953 -0.15548497 -1.2879899 2.475496 -9.625382 -5.930553 -2.4207697 -8.713918 -2.1393 6.613329 -1.9653457 2.945532 -3.1622534 7.0355105 10.294058 4.439108 -0.8421679 -1.5739573 -0.70546246 -1.7426139 0.74701107 0.26779717 -5.7821903 -0.682243 -5.5826015 -6.007656 -0.6860396 1.9356006 -0.58165836 3.6765444 0.35714197 -5.6375065 0.19088578 3.2886806 9.302488 6.3120513 0.4978758 -4.9500666 -1.0665404 4.562973 -5.5888624 1.9999628 -4.8078756 -1.2960505 -1.7627615 -6.1801305 3.4075332 -8.565924 0.1765979 -0.38226807 0.5295826 2.9886975 5.8484006 5.3282676 -6.085046 0.1255574 12.652071 11.89631 -4.5013533 3.4487247 7.3087645 -0.10234527 -2.578462 -15.414235 -5.188014 -8.885879 8.829978 6.264606 -6.091565 -0.5703168 -1.6213703 10.627517 3.4681358 4.091223 1.8656766 11.865825 -5.889412 -0.86499983 -9.65535 1.753229 0.7980851 2.0849364 4.9767632	Ochrocarpin E is a furanocoumarin that is 2,3-dihydro-7H-furo[2,3-f]chromen-7-one substituted by a hydroxy group at position 4, a 2-hydroxypropan-2-yl group at position 2, a 2-methylpropanoyl group at position 5 and a phenyl group at position 9. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol.
7903	1.9359425 2.5287738 1.0306778 -1.1619349 0.5833115 -1.624991 -2.0414877 1.4340599 -0.98155844 1.9367293 3.79906 -2.3984601 0.45269507 -0.42199704 -0.076940596 -1.1973917 -1.0292239 -0.008583784 -1.8104588 0.4846317 -2.27155 -1.8366909 -0.3435371 -1.7840232 -1.5546422 -0.047736 -0.46304828 0.83805823 -1.395226 -1.8925822 -0.8966627 -1.7008529 -0.47176325 1.0552505 0.91570365 1.6873127 -0.9029186 2.7212577 0.3196131 1.8420069 -1.2092977 -2.260909 -0.2570223 0.23860012 -0.7908943 1.5317788 1.3955024 -0.5155387 -1.2199484 0.13447425 2.4001293 -0.20803651 1.2363151 1.9778523 0.8370608 -1.1986989 1.3025172 -0.49398988 -1.6100781 -0.08313912 0.9275689 -1.4182256 0.57638735 0.79499555 1.3847538 1.0320684 1.2305863 0.16981769 0.29524702 -0.032063216 0.15663117 -2.1463397 -0.48609096 0.75122017 -0.5288084 -1.4729507 0.19768576 0.92257196 2.39348 -0.69026077 -0.7778459 -1.7577479 -1.1690046 1.3735578 0.7237363 -1.5189209 -0.11617293 1.104728 1.690268 0.649029 0.49551398 1.3790354 -0.0014546216 -0.011063741 -0.9941055 0.86981356 1.8382821 -1.276458 0.78164685 0.7371497 0.08272882 1.3064268 -0.7201604 0.10458157 -2.4047832 0.4272707 0.66101605 -0.93181795 1.2772895 0.93679273 -2.8696537 0.044332504 -0.7110005 0.081077956 -0.05676719 0.47473162 -2.3085098 -0.046806127 0.89920676 1.3236511 2.8964958 -0.10924486 -1.5890625 -2.5041473 1.5084652 -1.5805434 2.0417247 1.9448307 0.20599547 0.887186 0.3563527 -2.3195705 -1.3922815 1.6550349 -0.30141088 0.68739897 1.7469637 -1.5899826 2.696713 0.3478232 0.6062593 -0.042172313 -0.58288085 1.1081212 2.6617491 -1.2323911 -0.31002906 3.578185 -0.20230754 0.30817178 0.15747383 -0.29086655 -1.0457522 -1.138116 0.33202755 0.27832267 1.077284 1.1294852 1.3952174 0.96904165 -2.1513877 0.54378164 -2.0219774 -0.48663563 1.4818592 -0.97915715 1.6911575 2.0751584 -2.8024406 -0.34387714 2.2046678 2.5241299 0.33718267 -0.9210925 1.0292689 0.29483163 4.2608795 2.0773005 -1.550097 -1.3017508 0.016394332 0.63377047 -1.6675467 -0.39829117 0.44761485 1.2213471 -1.5437068 1.0424203 0.8431529 0.7503474 0.9588634 3.42466 -0.9094176 -0.2583323 -2.4341269 -0.09256457 0.72482395 0.48540452 1.53305e-05 0.17994864 -2.232672 -1.2539457 1.2703623 1.8309957 -0.1951264 -0.60399175 0.60689175 -0.3851437 0.5517021 1.9482455 -2.195761 0.66550875 0.5174205 0.19348395 0.4217198 -1.1155493 -0.5308279 -1.1405631 -0.097687215 -0.4750728 -0.36650828 0.6245271 -1.3471036 0.19078231 -1.8215157 -0.6829636 2.1334836 -1.9713601 -0.14218786 -1.2203097 -0.05116026 1.4987943 0.30794078 -0.120934695 1.305336 0.7230363 0.13366807 0.55429465 0.09538531 0.41924345 1.0408103 -1.0141122 -0.09949759 0.4361522 0.9531105 -0.042050533 2.5288317 0.42497572 -1.8863988 1.6213099 0.25534892 1.6478955 1.6509371 -0.8238301 -1.251837 -1.7729774 1.6746314 -1.8159202 -0.282259 -2.5521073 2.225459 -0.7146203 0.028330982 -0.42660317 0.7027726 -0.2528262 0.1371322 0.2224645 2.5060036 0.9431987 0.79670787 -0.17746356 2.164331 1.9431446 2.340224 -0.11150522 1.6383095 -0.44237375 1.7422906 -0.40215546 -1.6189879 -0.64360875 -1.3571815 0.34736115 2.7926495 0.14986148 0.6463335 -0.87820596 0.604841 0.8695646 3.7859323 1.4562483 1.3065114 -1.9395727 2.5092278 -1.0753458 -0.31326845 0.13559203 0.89552194 0.5851084	1-nitropropane is a nitroalkane that is propane substituted at C-1 by a nitro group. It derives from a hydride of a propane.
72715770	-1.158406 7.9907165 -6.2961907 1.5451994 -2.8171997 -13.225953 -5.505438 0.5141245 5.437209 11.649957 3.7890036 -6.143111 -7.5204372 19.654594 6.4505854 -1.2319528 10.871773 -3.9877388 -27.739058 10.549223 -7.985164 -19.84529 -11.541271 -0.38619223 -7.452106 5.5760646 -1.6610851 14.425694 2.5948303 -11.859538 4.0055695 -5.7342687 -1.6906276 11.384981 21.566118 0.50098866 -4.47459 12.895691 -6.805574 -4.5074463 -9.595171 4.4129944 5.180543 -5.814237 -3.7950742 -6.1817684 1.8731194 1.3268067 2.0395055 19.18694 10.098205 -8.5392065 15.006021 -0.8463 11.3679 2.6369035 -6.7375073 4.380509 -6.7206473 0.22637875 5.0882883 -4.875919 -2.1099424 13.227234 -4.6795907 -2.52252 5.085867 9.557886 2.2763515 -9.984197 -2.2365818 3.0886154 -13.138785 1.9202799 4.3388395 -7.077883 -14.125117 14.145316 4.752678 8.8517885 -8.711312 -3.8833702 2.8467927 7.9095664 3.5894423 -5.7974315 9.13672 -6.5201983 11.9856205 -9.301233 -1.3544935 4.3508844 2.0002797 -0.9716315 -5.5663033 2.6308928 2.1146996 5.4418483 3.6438859 -8.025644 5.9711485 -9.147124 -12.914738 0.65123934 11.64161 6.7176266 -1.6787372 -7.632843 -3.1695569 6.3876233 -11.740287 -0.021262199 -2.6306741 -4.4457254 15.214563 -7.4267087 2.2465641 4.8818088 9.839753 7.815666 9.694015 3.6349087 -8.603746 -2.8059993 11.069835 -25.038206 20.635822 6.1865435 -11.722895 12.286872 8.499302 1.86857 -16.480677 12.58237 21.479856 5.9151 10.222814 2.2060578 12.489157 17.73973 -6.0592675 -2.726843 -2.0374186 4.051906 13.974271 -2.127824 -5.600718 13.741736 -15.603623 0.62987363 5.961249 -0.6032193 -19.86759 2.9546213 -2.1893694 -2.1482298 17.628012 5.97296 15.240131 -9.869455 -16.591734 5.384805 -9.485649 -2.6636097 5.0680323 -1.954572 20.516552 12.378935 -14.993806 -2.2451875 8.076974 16.420515 4.2138476 2.8033826 -3.9892654 -3.8125856 7.505373 11.631417 -2.2170916 1.688533 -6.6604443 5.302817 -11.403633 -3.3444588 2.4143436 -9.672307 -5.193954 0.17962193 4.883305 1.2647749 5.3748217 7.649846 1.7269769 5.9654408 2.6589441 3.584144 4.6896 1.4859879 2.6343281 7.360941 1.5958694 -6.5582995 5.934066 13.122295 5.93683 3.0395982 -1.3139408 -2.316435 0.21274048 4.726068 2.706317 0.72013927 -0.2653308 -9.345812 -2.7814984 6.410425 2.4886715 0.7941592 -1.807568 -8.093723 -1.1267748 -7.155356 -2.2694626 7.1103616 -6.6109304 -10.493318 -10.101066 -0.8132691 1.9318823 0.61822164 5.8375297 2.4966705 7.0686164 -1.5796205 -2.4020786 0.1971446 10.731511 -3.626703 -10.48706 -10.6994505 -6.3921103 -3.5256758 -4.3109202 0.041739188 2.0288267 -0.37480795 1.9867728 -1.0096358 -2.762951 -8.834885 8.884407 5.7874646 -5.7948084 10.944478 7.5382195 5.7923565 7.92668 -11.960483 -5.264776 2.19316 -7.5349817 -1.3109792 -8.580233 -5.4770536 -5.7390795 -0.9519255 5.6381254 -2.8119535 10.007329 2.7354436 0.031373024 -6.7767673 -1.1765735 0.9181356 10.719185 2.7378554 0.77273905 -1.6638956 5.0635853 -1.5193292 -10.559355 -5.8396273 0.0004081726 8.440924 7.89901 -11.040698 -8.699996 -3.782578 15.56015 7.2417755 -3.073913 -7.8218355 20.871086 -3.7934313 -1.5710859 -16.771544 3.1980722 -4.7956595 2.1907597 8.614398	5-O-beta-D-mycaminosyl-20-oxotylonolide(1+) is an organic cation that is the conjugate acid of 5-O-beta-D-mycaminosyl-20-oxotylactone, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 5-O-beta-D-mycaminosyl-20-oxotylonolide.
52947178	1.7467136 19.922714 9.401972 -17.713608 0.89343554 -34.87602 -4.4835 9.482798 1.1482513 11.557452 13.565355 -21.303083 -8.772705 0.16238111 2.161059 -8.539081 4.454146 1.1402969 -47.51007 14.123475 -18.978884 -29.280558 -14.42251 -32.379444 -15.027317 19.568163 7.7544985 24.269735 -9.779273 -19.374277 7.2506175 -15.912566 -0.17832035 23.738558 33.62462 14.170852 -16.649614 39.399746 -4.517429 14.510225 -18.486176 -12.241438 -0.2724134 -3.2645826 -23.500154 -0.4259628 -6.8812304 16.646444 -6.7685156 37.876305 24.634754 4.814426 23.57082 13.893225 25.835047 -11.276882 1.019407 14.521175 -2.3411567 -10.524783 4.1263204 -31.706871 6.240048 35.16418 3.163264 -0.65536654 7.6365314 1.2775402 5.0813212 -13.374403 0.20181602 2.5081146 -22.965784 14.840303 -4.601385 -4.826414 -21.39579 24.570858 2.7310376 8.023446 -26.85826 -13.644205 -3.8998785 19.147547 12.797674 -7.0076866 17.068193 10.005198 35.451866 -13.903372 5.119979 10.365176 9.75315 2.7627656 -0.14955027 -1.9029759 12.359545 2.9547386 5.8546414 10.150061 23.979448 7.310245 -27.048258 -4.9781184 -4.4184713 13.092195 -2.2959182 8.116176 8.053798 25.372923 -18.842815 15.117102 -12.639299 -6.262854 22.540527 -14.325671 -11.778842 16.48924 25.379175 28.845259 31.83049 13.096829 -28.144001 -4.935784 18.969303 -50.579865 32.19183 34.643097 -13.311171 22.321747 21.692272 -4.852546 -26.51019 28.096653 40.881996 -3.5369196 12.845577 1.1362728 49.341057 14.213662 -22.343792 1.2707984 6.4885883 17.200699 48.03188 -43.09439 -19.856386 41.161148 -29.89466 4.0545697 13.508381 6.2567368 -26.797468 11.857242 -7.61156 13.707128 34.03606 34.180447 52.260876 -7.9686365 -41.19386 3.7303216 -22.223516 -15.947222 20.960548 -0.5388149 46.06867 25.39964 -22.97554 15.220435 15.981985 31.457253 8.394992 -3.7540095 -10.905434 0.32864583 48.57276 29.96486 -30.423021 -29.963701 -10.558558 3.7989814 -24.09569 7.4264126 17.435097 7.58453 -1.2382278 -7.4066515 17.529049 17.931175 15.527965 32.141014 -1.5292456 3.2968967 1.9449444 13.198039 8.116901 15.751801 15.12263 4.368887 -11.169045 -0.87968 14.185582 22.47813 11.493621 -17.314997 1.0200995 -1.108469 1.3838123 9.758422 -1.8608325 -4.8394756 1.6478287 -21.56878 -3.3431952 9.411928 -17.892925 -4.9242687 24.532656 -13.587758 -7.760588 12.576489 -11.592975 22.674614 -43.83748 -5.9465036 -22.297594 7.80247 -10.5557165 24.538038 0.82713187 7.2369957 -8.713563 -7.990008 2.2386308 -0.74926794 32.780064 1.847317 -28.641941 -9.469518 -3.7178924 -7.924832 5.804181 -8.946108 19.396729 8.95065 3.5749524 -13.5797615 -12.930617 14.582331 18.902712 3.0457854 -9.009883 13.438687 10.337529 1.2983367 14.304367 -30.226957 -20.893623 -3.7151656 -4.4490256 -20.071054 1.4961077 -9.389788 13.587423 -5.566271 12.45536 -5.7904387 29.47038 -12.404772 -8.007471 -5.640508 -0.46025658 6.3483014 21.427958 40.47641 -11.387936 -15.312365 21.878464 -0.30048066 -10.50978 -1.9140329 -1.9295384 -1.9723161 31.248436 -1.7569842 -6.2325106 -3.6104186 28.265596 14.766271 25.244278 -6.256072 36.77797 -5.6046314 9.867853 -35.42003 5.8967175 -6.05091 20.30482 16.072622	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/23:0) is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/23:0). It has a role as a mouse metabolite. It derives from a tricosanoic acid.
4161539	-0.8278961 1.5798333 -1.346643 -0.8341127 -0.75229657 -2.9743686 -1.2544113 1.8254346 -0.37014645 0.73777944 1.8548062 -2.4774992 0.31643045 1.5910974 1.8590372 -1.3376336 1.3370607 -0.3524114 -4.0600305 2.4178026 -1.8282918 -2.77287 -0.817267 -2.6742892 -0.036606357 -0.64808244 -0.15516421 1.9635737 -1.316216 -2.4282346 -0.6425432 -0.65454334 1.7650236 2.4035604 0.9126439 2.4749973 0.72415406 1.1507673 1.0533757 0.9670413 -1.4457436 1.5642943 0.6410397 -1.8457943 -0.57210666 -0.25028342 2.6353078 -0.9362037 -0.72042894 2.1492052 2.9330678 0.43056905 0.8539527 1.9532951 0.23755364 0.40627366 -1.9372509 -1.7945224 -0.57369983 -0.2635496 -0.44332874 -1.7377337 -0.11715119 1.0234451 -1.5644414 1.5873674 0.8930322 0.8570028 -0.2642228 1.1706985 1.3618913 0.32221648 -0.90701854 0.046132118 -1.509618 -1.5532829 -2.6211278 2.5497248 1.8888049 2.6208432 -0.3612669 -2.340671 0.42279023 0.41834903 0.73943 -1.0172019 -0.7663093 0.091902584 2.5798163 -0.8115454 -0.53457 -1.8488309 0.026370779 0.92934436 0.377511 -0.0559973 0.74402976 -1.0617536 -2.3911052 -0.20243408 -0.17610824 -2.0891843 -2.5057213 -1.2646266 1.565492 0.47163534 -0.32717788 -0.8986788 0.35705522 -0.28624874 -0.84809685 -0.2665747 -1.1911018 -0.36751366 1.8897756 -1.2248306 0.6356535 0.19658773 1.076222 2.8688347 0.6246715 0.13729459 -2.0317433 -1.4829363 2.0626638 -2.0267959 1.9688019 2.2431796 -1.2434021 0.8046281 1.6212295 1.1929843 -3.4067545 1.5801615 3.4159725 1.6248286 -0.6445069 -1.7328041 2.7096343 2.5230021 -0.49715737 -0.58381724 -0.44790322 2.098921 4.439807 -3.0760822 -1.272949 1.6633844 -2.1862268 0.012257833 2.66251 -1.6453669 -3.6662283 0.8315249 -0.75775504 0.44109243 2.8142767 0.8362107 0.43763232 -2.258381 -1.4488337 -0.31418696 -0.62464875 -0.89249086 2.7222128 -2.1763601 5.35652 2.0894415 -2.3238075 -1.1365639 0.34762773 0.6190902 2.7058377 -0.29969072 0.36023945 -0.034875453 2.985147 1.142271 -1.5679414 0.3081891 2.1505532 -1.6571513 -3.6446261 -0.085295066 0.7287591 0.43887907 -2.6733134 0.87207806 -0.050297473 0.45605147 2.7955568 -0.18116733 0.6221642 0.15690148 -2.0839486 -0.39687115 2.3398309 -0.085392445 -0.023148635 -0.82351774 -1.3717775 -2.5381308 0.31236696 2.8171153 -0.64795405 -0.6345522 1.4784409 -0.9814693 2.1360826 1.8746516 -0.53852713 1.9179833 0.24447347 -0.41993108 2.5381908 0.31118244 -1.7381725 1.2623024 0.8898425 -1.080875 0.32163855 -1.7444521 -2.8235369 -0.14742051 -2.9669971 -0.066743426 1.7096641 0.2565774 0.29206905 -1.190828 1.635577 3.744589 0.20811641 -0.42707676 -1.2424376 -0.30915797 -0.726962 0.8306273 -0.8938516 -0.9614463 0.50603217 -2.0900476 -2.5168476 0.63629043 0.14637254 -2.088334 1.6246374 0.13165073 -2.3075423 0.20233414 1.8088945 1.7342926 1.2887316 0.16068286 -1.1590189 0.25252876 1.556721 -2.3285732 0.15633798 -2.616007 -0.475644 -1.649706 -1.6498796 1.1588738 -2.504625 -0.8452721 0.163385 0.28683603 0.94195527 1.0470483 0.83951813 -0.048084438 0.8788352 3.6383326 3.488729 -1.0629385 1.0811741 1.5912114 -0.12728485 -0.20180099 -2.9208713 -1.4289201 -0.46256992 2.2441003 1.9130261 -1.9540725 0.7511539 0.03703414 1.9469167 0.7343436 1.6032203 -0.60116714 2.6452909 -0.9120405 0.77710843 -2.1494653 0.9628241 -0.82757246 1.3637865 1.816249	5-hydroxyfuran-2-carboxylic acid is a hydroxy monocarboxylic acid that is furan substituted by a hydroxy group at position 5 and a carboxy group at position 2 respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a member of furans and a hydroxy monocarboxylic acid.
16315	0.71743524 1.9809252 0.892529 -1.441212 -1.3882564 1.4304006 -1.2734224 1.2848897 -4.0798883 5.3915668 2.5380282 -0.53278065 3.3817677 2.5748582 1.221026 -1.2303923 3.7140212 -1.3797675 -2.0800428 3.0574243 -2.6744351 0.75134706 -4.894225 -4.9396906 -2.4725184 1.1477196 1.2415221 5.023171 -2.8851213 -1.6910517 -2.6398785 -1.1028479 -1.9662832 3.768423 4.374295 0.15588216 -2.2116165 4.5901275 0.23461436 1.1382635 0.8443233 -4.343725 2.5056958 3.8659925 -1.7808143 -2.3744206 0.6371242 -1.7102178 -2.4433963 1.845027 3.005849 -1.074587 3.0718384 3.730539 1.8810022 0.6841301 0.11107258 2.5524883 0.7237644 -0.16636544 -1.8617433 -2.5751064 -1.4242071 7.929538 0.047410846 0.95782405 -0.69771147 -1.7098197 1.27826 -0.9910337 2.3010924 1.1336315 -1.0502048 0.44808906 -1.051999 0.7829634 -4.107524 2.3418205 0.5814861 2.0517342 -3.1912713 2.0370493 0.9396392 3.2715938 1.2098415 -0.17042504 -2.843846 -0.13298292 2.2524319 -0.51751405 -2.2465732 4.4043713 1.212936 2.7118359 -1.1423129 -3.051173 -0.08479313 -3.033485 0.7271982 1.7980692 2.1420057 2.0415869 -0.81865066 0.7516515 -3.327282 1.1276773 0.7526704 -0.5467087 0.9553191 2.7023335 -0.80855805 -1.5752171 -4.851085 0.3326717 -5.2466235 -0.6755098 -2.7843125 -1.6501865 2.8547068 3.142002 1.0325305 0.8785693 0.31596035 -0.93158746 1.6699184 -3.5966 2.500032 -0.98505557 -1.4061131 -0.34495997 2.124875 -4.507246 -2.2481265 2.93537 1.1813554 -1.3141234 -0.69524014 0.7525744 3.6835022 1.9728276 -1.7744739 0.6739293 1.6925474 3.4113069 4.0819745 -2.4166207 -1.286639 3.7908318 -4.4502754 2.2531173 -1.7445103 0.44449407 -3.1015322 2.8993301 1.6129328 -0.9785153 -3.6012454 4.8919663 4.190959 -2.096563 -3.0619383 2.670054 -0.43713474 -2.0877979 0.29926914 0.25606477 0.54901373 3.6045692 0.2930987 1.4053105 -2.0340133 -0.16136372 -1.9423531 -2.0614796 0.4434216 -0.9860006 5.4979925 -0.6530739 -0.009795636 -0.47425476 2.1148047 0.21839097 1.2648852 -0.43255526 4.701717 0.90017056 -5.786928 -2.4291997 1.7105814 1.1176808 4.090061 3.2174773 -0.7334784 -2.0408216 -1.5978715 2.4421682 1.2673984 0.17457633 4.9774528 0.17841727 -2.275881 -2.295569 2.8167067 1.9315534 -2.794513 -2.6158473 -0.3987915 -3.3465333 0.53800035 -0.7538281 -1.6969198 2.795603 0.7850069 -2.319786 2.6102192 0.19052699 -1.2994814 -2.4227674 2.4749026 0.92492163 -0.046887927 4.95291 -0.31930387 3.1739097 -7.8058043 2.3576782 -1.4798336 -0.7580056 -2.1694107 1.0926058 0.41580525 -0.024102211 2.58603 -4.0843987 1.9517962 1.0312963 3.7665696 -0.60296315 -0.7500367 -1.496393 2.3683066 -0.3255442 3.8747058 -4.0940022 -1.0861655 0.5907111 1.8338604 -3.2559507 -2.048497 1.8882937 1.3802532 1.584647 1.6943752 -0.8388581 2.1381416 -1.093206 4.2946906 -4.7996407 -1.7948343 -1.6258782 1.1347463 -0.6038456 -4.3506947 -5.3222656 -0.8386466 0.8270582 5.912292 0.5666631 4.6575255 1.6855571 -3.516754 -1.2433902 3.0260537 3.9964232 0.7748925 -1.263433 1.8537798 3.719671 1.6283333 -4.6423917 -4.9758177 -1.5248212 -4.0147586 1.337471 1.7361298 -0.29992104 -1.2955143 -1.4569337 3.2917068 2.1773725 3.7085793 1.390013 2.7188272 1.7384716 1.6700199 -0.053410023 0.96840584 0.7419535 0.35759795 0.6739431	Diallyl trisulfide is an organic trisulfide that is trisulfane in which both of the hydrogens are replaced by allyl groups. A component of the essential oil of garlic and a major component of the traditional Chinese medicine allitridium, it exhibits antifungal, antitumour and antioxidant activity It has a role as an apoptosis inducer, an estrogen receptor antagonist, an antineoplastic agent, a vasodilator agent, an antioxidant, an anti-inflammatory agent, an insecticide, an antiprotozoal drug, a platelet aggregation inhibitor and an antilipemic drug.
91855260	-2.327127 9.6331835 5.842348 -0.01698343 0.92930377 -25.047787 2.4111876 -0.91676736 15.456633 4.9076033 -1.6525576 -7.154688 -12.516331 10.375101 6.412874 -3.263135 6.6705704 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268465 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.2094176 -6.1807647 2.5901737 -1.5200398 4.106867 10.553971 21.651543 -0.8504305 -6.4560146 11.793383 2.688532 -0.27513066 -14.779298 3.548127 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929898 0.50187653 17.737722 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477346 -2.0348852 2.149269 -8.80338 -8.832501 -6.0497727 2.8151631 5.634663 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.5079725 -1.5093744 -0.9675826 2.2456665 -0.8849634 -6.8859825 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127221 12.198043 5.784292 0.05041632 3.8765001 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763753 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976498 18.285799 26.465326 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916312 0.7550255 5.9930053 4.4381948 26.932392 -7.2063165 -10.398539 18.721075 -15.527658 3.4320884 12.275757 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696689 -2.9476354 -0.7403698 -13.8894005 2.8463154 -12.124667 -0.4190532 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.742531 6.607508 2.2565207 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.6887306 -0.17064288 10.499933 2.9981654 -2.3677135 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.50390995 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394155 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.533235 -3.2487824 -1.6534991 -1.437134 10.91601 3.7739246 1.395242 -8.576841 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710343 3.9322748 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372954 0.2677956 0.45074913 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.7428737 -5.876205 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.9200106 9.933538 4.575466	Beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->4)]-alpha-D-Galp is a trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-glucopyranosides. It is a trisaccharide and a beta-D-glucoside.
11638999	3.446375 3.5956447 -3.0984106 -1.9961079 -3.835942 -3.0590925 -5.2641354 1.1060911 -0.12087147 5.0093813 10.900347 -8.267143 -1.0394018 15.552077 5.8461957 -0.636274 13.808476 -0.68720245 -12.018194 4.1703863 -3.8846843 -9.792497 -3.604887 -0.9661006 -4.4589443 0.5345258 -0.17327717 14.100698 -2.431528 -4.433917 1.0764525 0.7468169 1.4218845 5.512206 8.790944 3.2714143 0.454002 3.4741755 -1.8915462 -1.0918827 -3.7907298 0.95380056 7.143225 -7.2238393 1.0798813 -0.3843191 5.9182525 -4.0142226 1.2922039 5.8850994 5.378895 -3.4779124 4.5799084 2.7773113 -0.5934231 8.032543 -5.7659636 2.316611 -3.2200217 -1.0537385 3.1507475 -5.010605 -2.9101143 8.505313 -2.7234132 -1.866473 2.573177 5.496496 1.6459184 -2.0192242 -0.82744586 -1.7010314 -4.8372498 -1.3685285 1.6138016 -4.9734716 -2.5863583 13.604835 7.8666625 8.094651 -3.0347526 -4.1794004 -0.46996832 5.478441 2.373618 -4.0192113 0.118926644 -6.3290772 11.934053 -4.6056356 1.1424065 -3.3533745 -2.3387418 0.5319224 0.2116334 5.8073997 -0.5480603 2.912504 -5.075675 -1.079535 1.973732 -12.431624 -8.103718 -0.5081271 4.980448 4.519803 -3.819258 -6.909228 -0.52876246 1.6096781 -7.997539 3.5106301 -0.07075891 -1.6130092 7.5828543 -6.4000683 -0.64195925 -2.6264722 5.0224094 10.272828 3.894838 3.3847594 -4.4030185 -2.7776532 9.599297 -10.552719 8.977673 2.721227 -5.1082497 5.3290687 1.9972786 1.2527555 -10.967514 1.7853636 10.525139 5.134245 1.2459648 -1.1948644 7.2848268 9.913932 -4.969234 -2.2693136 -1.2046599 6.685133 3.959479 -5.6149936 -5.4949665 4.940286 -5.518971 -1.59694 0.21350944 -1.9171525 -12.634253 3.2019298 0.9614991 -0.87530243 5.688406 3.310042 3.7805107 -6.6677012 -4.1224203 4.1418324 -3.8057353 -4.044567 -1.3567889 -1.2128702 9.428354 4.4836383 -3.4734755 -5.823505 -0.3033335 6.442368 2.6413991 -1.4577677 -2.4572134 -1.6129955 -1.1855856 3.4487157 -2.3605123 3.1497831 -0.04559225 0.17272408 -8.703466 -2.2681506 4.1465487 -3.4683595 -6.389498 2.918711 1.0210717 1.967207 6.9480042 3.0340953 3.5494614 -3.0833278 -0.5068444 0.3266461 5.306863 -4.6215954 -0.24302644 1.368669 3.70092 -2.2301972 4.2698975 6.3033123 0.8884779 3.6630502 2.6017246 -1.1868423 4.2737975 3.8274562 -1.2304279 3.064528 -2.41323 -4.761902 4.0803847 -0.69621706 2.3644373 -0.49806273 -1.5668349 0.4924807 4.1918015 -6.2009244 -5.0952744 -2.1550767 -1.4770161 -5.6531825 2.5023122 -2.4942892 2.1011653 0.5431666 0.74587053 2.971032 4.891772 -2.5797894 -0.7066134 0.77045405 0.65269136 -0.50438535 -1.2837062 -8.011607 -3.158707 -4.084659 -6.117161 1.2502881 -2.3805394 -0.16612105 1.224687 5.1080074 -3.3280337 -1.4310107 2.0525045 4.0149193 2.0721264 1.3837814 -1.9215407 2.7761614 5.3170805 -5.9644556 3.054729 -4.3055577 -5.006629 -1.6191511 -6.93103 1.4040403 -8.4076185 -1.311418 1.7183294 -0.22183901 5.3258147 2.9208891 3.1820903 -3.8226027 -1.8559155 10.983324 7.300707 -2.3847034 1.1849029 4.7471685 -0.06395302 -4.952106 -13.675849 -4.7846966 -4.0609746 4.59774 2.60897 -6.914612 -5.4774895 -0.14002042 9.937614 3.9658637 2.3126512 -0.7579982 11.103669 1.6798054 -2.0846431 -8.236907 1.5301884 -2.488137 1.0440234 4.4237247	Liphagal is a meroterpenoid isolated from the marine sponge Aka coralliphaga and has been shown to exhibit inhibitory activity against phosphatidylinositol-3-OH kinase. It has a role as a metabolite and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a meroterpenoid, an organic heterotetracyclic compound, a polyphenol, an aldehyde and a cyclic ether.
3130	3.2048302 8.818063 1.4655689 -9.367563 2.5986478 -6.5828733 -10.670974 6.5459285 -10.382043 3.6162703 10.160175 -9.715285 -1.6279929 1.607821 -1.4534929 -4.0450544 0.4087953 5.639118 -10.38829 3.2772167 -10.086695 -2.7269561 -4.2235107 -14.933798 -2.4277124 5.76451 0.2273486 11.1719675 -6.3051295 -7.0833645 2.280964 -6.308573 -0.16747692 7.2527337 5.7144356 6.411688 -1.2523687 13.3502445 -4.4576607 5.176244 -6.8644824 -8.449118 3.4897225 -1.3861407 -10.001588 -1.9391781 2.4288554 -1.0944477 -1.6478767 6.0903707 9.826173 3.4685454 6.218663 3.3249936 0.8498471 -5.2345457 1.7646317 -0.67652833 -3.1117277 -2.56441 0.039123252 -10.0661 2.3247874 14.19884 5.389045 1.8775885 -1.1021843 -2.1287296 2.453374 -0.76435363 -1.9579289 0.1912637 -4.3618917 4.263519 -2.817507 0.16645046 -0.46758097 11.399684 4.0071325 5.9405484 -7.8477707 -5.5407214 1.7663052 7.8278437 2.1531928 -4.937546 5.2524714 1.7722132 17.86982 -5.834439 0.99976593 0.770161 1.9282768 -0.12811348 -1.8187559 2.6682901 -3.1120183 -0.09987243 -0.57887745 7.841105 3.5321975 1.1221341 -7.6423573 -4.063699 -3.7551591 5.0088716 0.35277402 0.17388009 2.9014542 9.262034 -5.6848874 0.22879675 -8.623907 -1.5783762 8.069792 -5.1805077 -2.2939343 4.9247575 5.9228888 10.822747 8.149677 3.3629384 -10.147905 0.51744944 8.061631 -16.405302 9.784799 13.946185 2.515844 5.476303 11.104385 -4.572106 -10.188423 8.017533 9.182555 -1.6430032 2.633961 -0.76129067 11.448538 -0.12342541 -5.7299166 0.92242396 3.729914 7.658361 14.210441 -14.30886 -5.6273003 12.601944 -10.078367 1.4931141 7.2627926 -2.8405385 -8.403292 3.0707564 -5.6386337 2.8572311 6.222828 8.616065 14.241703 -4.700451 -9.852362 -0.6716816 -10.428541 -9.203276 6.9162817 -1.671554 13.035622 9.380561 -4.3258514 4.347875 1.2724127 5.415723 2.3146944 -1.4074655 -0.96853733 -2.3163052 13.657993 6.129582 -16.411463 -12.7093935 5.4358864 1.8265306 -6.868999 3.4387913 9.466024 5.783412 -3.0965068 2.3254106 3.3512578 8.940356 8.111784 8.310012 -2.0652132 -2.6465867 -4.271128 0.14763784 1.8686178 6.1896963 4.471395 1.5588311 -3.2730675 -3.9267612 3.9434123 5.374225 3.6365042 -4.5629935 2.750975 -0.6162598 1.5614991 3.5564837 -1.0092889 0.05964657 4.327051 -5.5708227 3.379232 -0.021508351 -7.184067 -3.5747867 3.2684908 -3.1944528 1.4319946 -0.16153271 -7.4036403 -0.70854294 -18.739965 1.0812554 -1.545181 -1.2466502 -6.9570813 6.1704235 -1.3027177 3.1878605 -3.1252298 -3.3068697 2.0170662 0.906314 6.7343946 3.3986533 -3.7264602 0.7765032 1.3335596 -7.7034225 -1.8275635 -1.8367387 2.7629724 0.59498304 3.6722088 -2.018459 -9.008122 7.8030195 9.707003 3.8189886 4.8058133 1.2876905 -2.2440507 -2.2305923 8.57987 -8.579478 -6.085571 -8.430134 0.3022749 -5.9142694 -3.853622 -0.18431856 1.0405813 -2.3819475 -2.6690874 -5.229001 9.251738 0.70203716 -4.787132 -4.408023 0.53046 4.5364604 9.952149 5.251706 -4.084387 -2.3993063 0.5971396 -3.768097 -9.923978 -4.0665293 -5.4594603 3.2416615 10.9942665 1.5449127 2.1685815 -1.2443018 7.6328845 3.1218524 9.1591425 1.0843256 11.529528 -3.8887084 3.8898213 -11.763746 3.0299108 -0.2738769 3.1497216 6.741714	N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide is a fatty amide resulting from the formal condensation of palmitic acid with the primary amino group of 2-amino-3-(morpholin-4-yl)-1-phenylpropan-1-ol. It is a fatty amide, a secondary alcohol, a tertiary amino compound, a member of morpholines and a member of benzyl alcohols.
122198270	-1.077974 5.345633 -3.4988189 -5.59315 -5.290732 -8.1339655 -7.377649 0.8419372 -0.8923589 3.642163 5.505425 -10.768028 1.6851262 9.032775 1.5136294 -3.3886685 1.9389008 -1.5036097 -13.768516 3.3482864 -5.8061285 -10.548042 -4.129457 -4.037824 -5.386601 -1.4577572 -0.21370181 11.835568 -3.3688698 -7.891422 0.6387879 -6.5561094 -3.3047009 5.8145013 6.32297 5.286263 -1.8169668 4.037471 -1.8463025 3.4551444 0.1100757 -0.43456373 2.040269 -6.6354537 -4.821751 -5.6027536 0.17136872 -0.31920868 0.5546669 6.6486354 8.60471 -0.8691901 2.8239002 4.467481 0.6945465 0.009980202 0.5587255 -1.6253991 -1.6339624 -2.9413521 -0.8411467 -7.993737 -0.7758363 8.47595 -1.4757186 2.2429557 6.931277 6.2174187 -0.27626464 2.0213206 -1.4692872 3.4326334 -7.7041183 -0.26155588 -1.5490105 -1.8826509 -5.5780897 9.639159 4.4081354 9.656461 -3.165137 0.512013 1.386441 7.3540387 1.7487539 -5.390526 3.5691168 -1.7462647 13.844787 -4.2637196 -2.072497 -0.87552583 0.05220174 -1.2936188 -2.9426322 6.664895 1.9079219 4.4450088 -4.910552 -0.36903954 -0.13564841 -5.7008886 -7.557894 -3.3631856 3.3244474 0.17005657 -0.5129056 -3.3955877 -3.2314 3.7045906 -4.571048 -4.6258864 -7.0114264 -2.0267532 3.786154 1.0924119 0.041929893 1.7745032 4.393886 6.259969 3.4534976 -0.4619377 -5.1609325 0.38159025 3.9404187 -8.992905 10.15939 6.957511 -0.9611091 1.2663991 10.553291 0.23815045 -7.382275 2.1548886 8.663384 1.6199442 -0.09402899 1.9036734 7.8238335 5.373795 -3.1067324 -0.3058643 -6.3173175 3.1774762 6.4942417 -9.792747 -2.7823305 1.0286412 -4.2197323 -2.969419 -0.08529077 -3.4289052 -14.9038 5.501184 1.2884274 -3.7189658 4.663265 5.5067277 3.4538028 -4.575268 -2.7679608 4.69875 -0.8525487 -7.3684993 1.7633952 -2.2975793 9.620825 4.51407 -7.408177 -2.6985588 -1.0082381 8.577543 1.5427281 1.184807 -3.649278 -5.174271 6.6513367 5.9972067 -5.685397 -6.2237997 2.1415858 1.0310818 -9.211387 -2.6530511 3.7443132 0.40578008 -11.025185 7.9603047 3.211594 5.663764 4.8289623 6.918234 -0.22744052 -4.0173726 1.2186726 -3.5015097 7.203054 0.7855505 0.71381783 0.9328872 -2.3674242 -4.935001 0.075327426 6.8299055 -0.6402036 1.2301339 5.401382 -3.8563983 6.794558 3.0977395 1.3820915 2.206468 1.3366205 -2.8310544 0.73552656 1.8021457 -3.6105018 1.2479341 1.5880083 -0.5929917 -0.0383012 -3.897907 -2.8038757 2.2868586 -9.60605 -0.93894595 1.4537767 1.3726515 -1.1876993 1.307161 3.9095652 6.552603 2.1947305 -7.6732197 5.9160748 0.15698898 2.7037601 -1.7882046 -1.8437028 -5.245233 -4.8779736 1.8573003 -1.1215668 0.10791638 1.3156524 -4.162208 -0.6329206 -1.1793647 -6.162876 -3.6617417 4.4881864 2.1596327 -2.3548236 0.8850981 -2.4119368 -0.9183106 3.3264933 1.17208 2.2799022 -0.18855882 -0.09233256 -3.866509 -3.956366 1.932889 0.18519665 2.2514455 2.6500301 0.948782 1.8187643 -0.8667064 3.5601914 -5.2591615 -2.2902248 6.4867325 6.813871 -1.6332886 2.892114 6.6958046 1.7262969 -4.7264514 -10.501123 -0.3098151 -0.97378165 8.725906 6.282436 -0.15964128 -3.6606438 2.1281085 4.570471 1.236347 4.744555 5.029969 8.33038 -3.707053 -3.1025124 -9.684193 3.5908947 -0.33708268 -1.5999311 6.744863	Azanigerone B is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide and a secondary alcohol.
25058083	4.3562436 7.5091357 -1.0869442 -2.0387576 -3.9519563 -6.980008 -9.135484 -3.4789283 1.523774 1.6482517 8.72656 -6.8882422 1.2917259 12.946833 3.5566218 1.6640397 10.534748 2.9179454 -9.232923 7.248975 -0.99023485 -3.019007 -3.517707 -4.542381 -4.6769156 -2.491941 -1.9160429 11.036978 -3.8403668 -3.444021 2.4455025 -3.5714965 1.1311222 8.207367 5.1279874 0.77137804 -0.7277039 6.7365594 -0.6181537 -2.279366 -3.7962499 3.167923 4.4317203 -7.3913374 2.6700666 -6.4009366 2.8651803 -3.5628004 0.471367 3.2768626 7.9063163 -6.07251 2.7949936 3.6804142 -0.7734606 3.2990525 -3.5417147 0.64919037 -4.7336984 -1.3371576 1.9422725 -4.677174 -6.1872206 12.437491 -0.3845843 -5.2758713 0.74410486 3.8317142 1.2081053 0.5034134 -1.9533023 0.4309458 -3.1959217 -0.07614407 2.6080022 -3.155677 -5.748861 14.227598 8.71681 11.403733 -0.6509669 -5.3969436 -1.2243631 8.348785 1.9003894 -6.277075 0.302538 -3.8191853 13.158427 -4.7089047 -0.23046777 0.029326484 -2.1663115 1.5535481 -2.0609708 6.908976 -0.4200837 1.3573608 -3.4745936 -1.3507868 0.8726214 -9.452906 -9.334118 -1.6631374 4.964014 4.3962216 2.2508795 -12.268583 -3.0112882 6.474631 -1.5819212 -1.0270051 -2.0018058 0.15752386 12.542696 -3.158753 -0.9386475 -1.2570138 5.261971 4.5579867 3.7678242 0.20416094 -7.4922037 -0.6439415 11.349004 -13.186466 10.833713 3.478984 0.35113916 7.348888 1.5742338 -1.4970789 -12.940733 5.210781 12.553959 5.5723724 1.7694283 1.7253323 6.6907125 10.087424 -4.9598355 -2.0808244 -1.1231718 -0.18819833 5.9357476 -4.758181 -6.57132 6.3674173 -3.509807 3.3654873 1.9418116 2.0453112 -12.08309 1.963038 0.52954 2.4625895 6.0570016 4.498455 5.312145 -4.8698974 -7.5832677 -0.75289226 -7.8090262 -2.1928728 0.85783625 -3.7302697 13.968512 6.7522383 -8.594938 -3.8200898 0.5505759 5.20967 4.7323465 -1.4935225 0.5711255 -0.60925865 2.9549203 7.82144 -3.957185 4.422403 -0.18441212 0.16345888 -7.813341 -2.8433456 5.6694913 -5.6631575 -7.715033 6.0465446 0.67404526 3.6629112 7.5053916 1.4285083 1.6728575 -2.9612002 -2.602539 1.0977516 7.713208 -4.208078 2.049638 2.0304642 3.72666 -2.399691 3.4135609 6.2808003 4.3172803 2.9950664 4.0152555 -1.6931424 3.24258 7.077658 -0.54016376 1.6537266 -0.9520283 -4.9565988 4.6516843 0.104027994 -0.431316 -0.46297613 1.0773416 0.8686186 7.6648884 -9.704569 -3.1278062 -2.2605326 -7.5002284 -6.7238345 2.4290905 -3.6750667 2.827959 -1.3207017 4.834088 6.0423026 3.1452637 -3.4013665 1.3011607 3.6550958 1.4158765 2.1987102 -2.7324553 -3.8315618 0.95019865 -5.4262457 -6.1218824 1.5750552 -3.8740363 -4.63566 2.7725227 3.1007218 -3.5922084 -1.0527986 5.7529216 4.882238 2.7906573 -2.1819317 -0.80181706 4.0027556 1.1478987 -6.5764866 1.2588719 -4.9409666 -3.6425858 -2.933982 -6.441996 0.96739966 -6.522256 -3.0637827 -1.4546907 -0.5636373 4.349555 1.9933618 2.4873028 -4.441683 -0.38173205 11.297523 9.419264 -3.6054046 1.8185843 3.8345504 -3.0339706 -3.5280015 -12.662485 -6.1829295 -9.156944 5.20752 5.810302 -4.9161644 -1.3989704 -1.2373719 6.1490192 -2.4397564 2.6489093 0.5832753 15.012575 -1.8651941 2.1831968 -8.159261 1.815603 -5.5178003 1.581581 8.660004	Jerantinine B is an indole alkaloid that is tabersonine substituted by a hydroxy group at potition 10, a methoxy group at position 11 and an epoxy group across positions 14 and 15. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a member of phenols, an epoxide, a methyl ester and an organic heterohexacyclic compound. It derives from a tabersonine.
472	-0.48353583 4.0912623 -1.0669492 -2.1282637 -0.15319791 -6.594254 -3.4555109 3.1497679 -2.336388 2.5229864 1.6415222 -4.6937037 0.7081634 -0.18340331 0.9304135 -2.0539353 2.1168313 0.5844444 -6.8376007 2.609347 -2.187501 -4.1884766 -0.64389485 -5.9258337 0.35361403 0.40492326 0.6844919 4.2445626 -1.731937 -5.3326445 -2.1774244 -2.5315633 1.9307561 3.100135 0.45848644 4.570587 0.67667854 3.80734 1.276055 4.372927 -3.5747828 2.2405894 1.2694609 -1.4767028 -4.3279967 0.52515626 2.536675 -0.7244572 -2.2092254 2.1919553 5.106945 1.17388 1.3791894 2.7186706 -0.14705458 -0.6052237 -1.0176697 -3.4148526 -1.4817016 -1.0607922 0.22506692 -1.6182742 0.27408513 0.9735776 -3.5132892 2.5988512 1.0537677 1.9360049 -0.41109014 3.0428474 2.401194 3.1303272 -3.8437698 0.13547266 -1.5260502 -1.6223006 -4.2780223 1.7936527 3.454802 5.340044 -0.5620033 -4.312396 -0.32396412 2.4100626 0.6975913 -2.4202485 -0.8519059 0.40124825 2.7598362 -0.4828612 -0.87197506 -2.360472 0.81040025 3.1972244 -0.66461444 0.6703533 1.6233928 -2.8097544 -4.9959464 -1.4069012 -0.13253582 -1.4879274 -3.8928277 -2.3864236 0.4949379 -0.9500871 -0.7627617 -2.4494267 1.3637513 1.8236117 -0.50767016 -2.6176453 -4.756908 -0.7468499 4.0796504 -0.90202385 3.6196527 2.9325576 0.68937397 4.1589756 0.8398089 -1.8417006 -3.3487298 -1.7321284 2.560588 -3.1878014 5.14242 4.758425 -0.3519365 1.2502654 4.671517 0.5483911 -5.5143127 3.4488559 4.473766 1.6241493 -2.040557 -2.0237634 4.541976 2.9422271 -0.19403583 -1.0766951 -1.4694144 3.3437228 7.225972 -5.6763215 -1.5344254 2.408251 -2.5395687 1.3866698 4.7365623 -2.6643062 -6.3821793 -0.002874881 -0.52497447 1.2089196 5.2563233 0.6725459 2.7336845 -4.0992312 -4.0246983 -0.20931353 -1.48774 -2.6914828 2.4745007 -3.8489168 8.074256 3.958447 -3.83564 -1.5424681 -0.8716397 0.106749736 5.427429 0.3352125 2.3426147 -0.9666145 5.0033727 2.4939487 -3.1507988 -2.946175 5.874441 -2.3168998 -5.0056834 -1.2731098 3.2158852 1.2670676 -5.9116864 1.3192065 0.09574359 0.78249276 5.5791254 0.89761543 1.4186747 -1.7343502 -4.4968157 -0.26513916 3.4080834 1.3308781 -0.05135162 -1.592444 -4.1990185 -5.0544786 0.45656392 2.8470013 -0.39819494 -0.82147574 3.1818764 -1.0826906 5.0227556 3.1272388 -0.13172728 4.105196 1.7689354 0.71286273 4.8500643 0.6373321 -3.7209544 -0.15897894 2.0402484 -2.1050932 0.87948936 -0.94785136 -5.4673853 0.8469001 -7.009704 1.2881117 1.5987314 0.74315655 -0.7878797 -0.89494205 2.4132595 6.3424435 -2.4511676 -1.492548 -0.5866343 1.1083169 1.2466633 -1.4894111 -0.94806594 -1.2568839 0.49997902 -1.1275576 -2.3900318 1.2688575 -0.5493146 -4.8158007 1.3689452 0.11646782 -3.174456 1.1551731 4.024781 3.365049 0.21780682 -0.03707674 -2.5895333 0.60345536 3.1015394 -3.2956064 1.1984797 -4.5224004 -0.061736368 -4.96701 -2.083329 0.10635653 -2.2166946 -0.39680722 0.62296975 1.4622192 0.9579493 0.62354046 0.21189749 0.9828223 2.9970758 5.6634865 4.9224563 -2.3001652 0.11674887 0.3534212 -1.7802678 -0.511378 -3.77088 -2.3649583 -0.10397619 1.3152354 1.1333971 -2.0047064 3.8593135 -0.0028948113 1.4847006 -2.0038326 4.906797 -0.6287248 2.4453938 -1.919756 0.70388585 -3.46208 2.4936182 0.05863321 1.6073785 3.6419134	4-(2-aminophenyl)-2,4-dioxobutanoic acid is a dioxo monocarboxylic acid, a beta-diketone, a substituted aniline, a 2-oxo monocarboxylic acid, a 4-oxo monocarboxylic acid and an aromatic ketone. It has a role as a mouse metabolite. It derives from a butyric acid. It is a conjugate acid of a 4-(2-aminophenyl)-2,4-dioxobutanoate.
62662	1.9705657 2.2351635 -2.4928262 1.4794835 -0.838194 -1.49089 0.77880526 -0.061681777 0.9655749 2.6241112 4.267764 -3.9795618 -2.4712787 1.7935779 0.1146937 -5.2972603 -1.6402414 -1.9230052 -2.9938877 2.370327 -4.0442066 2.4018767 -1.5331955 1.2869339 -0.55592096 -0.48390603 0.08272679 -0.6645116 -2.7305028 -0.27823696 -2.3610132 -1.7061142 -0.20097929 2.2436268 0.8125777 -0.28708923 -0.83224165 3.5074286 -0.546101 3.668791 -1.489531 -2.6609817 -2.1606145 1.6138736 -0.13430749 1.6486903 5.0385647 -5.956222 -4.343039 -1.0943873 2.8263173 1.5028925 4.7769694 3.80694 2.0519893 3.8542285 -1.6594912 1.1083333 -3.862625 -1.5756842 5.85176 -1.2081325 -0.69295484 -0.6198845 -2.3589928 1.0647289 1.8897 5.3168573 -1.3571538 0.62874925 1.7489308 -3.6272395 -2.8093352 -1.9434965 0.5534804 -3.3489041 -0.4175889 0.41098198 6.848566 4.0767484 0.88733065 -3.7776418 -5.212303 1.9732124 -1.9116004 -3.6816406 -0.2460385 4.7675114 2.8789532 3.0249777 -0.83155715 -1.4035184 -4.647739 0.49766308 -4.1843677 3.1798544 6.596463 -1.6880482 0.15229018 1.8964429 1.4019859 -1.5252854 -5.4576874 1.6443263 -0.88521475 -1.9293938 0.19832496 1.3646272 2.528306 -2.1075034 -5.840441 2.816671 5.0761 -0.4834487 3.8874304 1.811094 -0.6166982 -3.7736266 -2.159542 2.218694 4.8292403 -2.1408775 -4.6334023 -2.1845574 -0.8710856 0.66431725 2.8283112 -0.9142637 -0.23575158 1.832805 0.37012267 0.1975925 0.3897697 -0.27351123 0.51531094 -1.236329 7.433313 -1.1657078 0.93291074 -0.13567668 -2.660983 -0.44287536 -0.3549164 -1.0215461 3.6888795 2.1177557 -1.863156 3.064963 1.539864 -0.40176034 2.5372326 -3.2067466 -1.2243919 -2.276114 -0.5735412 1.9717121 3.4784214 -0.39034218 -1.7123463 3.8920937 0.6501023 0.021776676 -4.3777037 2.9430244 2.3648663 -4.1303706 2.9631429 0.26487285 -2.943638 -0.63935673 2.2184672 -0.3755054 2.7462368 0.4523553 0.31933233 0.67905885 3.7478294 4.647488 2.0358899 -1.724197 -0.1480946 3.8066936 -0.5642419 -3.306525 -0.35376385 0.98213536 -1.5845846 2.5313063 6.142712 0.24571335 3.0699153 4.911473 1.2901357 3.5743763 -3.975083 -0.435403 4.831868 -0.04279837 0.116806984 0.98183775 -2.323637 -5.7071557 4.099759 5.7024355 1.0081097 1.2992015 1.4052403 2.1773307 3.5077085 6.6353207 -3.74361 2.297595 -0.80833256 0.7946445 1.73103 -1.1024281 -0.624767 0.06981465 -1.0085835 -0.2519281 -1.6687969 -6.384039 -0.81151927 3.7134352 -1.018966 -6.003603 1.0141015 -1.4555717 3.7002378 -0.532402 3.7809348 5.616641 1.1867646 5.0015244 1.4092224 1.39401 1.1478606 0.66117334 -0.18917966 0.13356176 3.0671136 -4.4291444 -4.522721 1.5778507 -0.58273804 -1.1690007 3.9399352 0.45691723 -3.3125038 -2.2761297 0.28487977 2.2403364 2.512112 4.399801 -1.9312496 0.7232004 0.31340164 -3.6547227 3.8022811 1.080864 2.7239478 -0.3573509 3.5075245 1.3868538 0.8082663 -2.2880359 -0.04146955 1.0906049 1.9529608 2.90331 3.2535923 0.9528837 3.2686892 4.7810373 6.448611 -2.4293263 4.383853 -0.65661734 -0.48023924 -0.8400537 -2.3479557 -4.7589555 -6.3921766 3.2352595 7.3126817 -7.175241 1.1741532 -0.709325 0.48886442 0.66935235 7.046902 -6.147806 6.5766215 -3.7131314 -0.8868726 -5.4300613 -4.1830053 2.5706012 7.1425266 -1.6597763	Iron(2+) sulfate heptahydrate is a hydrate that is the heptahydrate form of iron(2+) sulfate. It is used as a source of iron in the treatment of iron-deficiency anaemia (generally in liquid-dosage treatments; for solid-dosage treatments, the monohydrate is normally used). It has a role as a nutraceutical, an anti-anaemic agent and a reducing agent. It is a hydrate and an iron molecular entity. It contains an iron(2+) sulfate (anhydrous).
65076	5.3953643 4.890346 -3.2031012 -3.7864842 -4.224189 -10.706508 -6.956051 -0.52480674 1.8692704 10.009595 7.6487074 -9.6645 -2.7193205 12.535999 4.058958 -0.3485503 6.8735843 -4.596166 -11.050849 8.620547 -12.304494 -9.296128 -10.298224 -4.0629377 -10.62957 2.0724738 0.7278693 18.899977 -4.1922846 -5.977106 0.9819075 2.3652732 -3.8389711 8.507734 12.824151 2.0288908 -4.075512 5.991723 -8.927769 0.21182719 -4.9613333 1.1445329 12.629612 1.1927752 -4.1452093 -5.1737256 5.6834173 -2.8746655 -2.2925448 9.620064 6.5929217 -2.93181 8.784447 -0.35884798 2.6946201 6.608185 0.7183817 7.063379 -2.4929643 -1.9963729 6.3595204 -10.53473 -2.4018 12.99753 -5.712885 -1.1650076 3.3499725 4.322479 3.5530472 -3.899589 -4.5347185 3.1158977 -5.9711337 -1.3070132 3.0031214 -7.326689 -4.950775 12.769977 5.920908 7.760291 -3.0163805 -1.1055449 -0.6744605 9.56614 3.6179972 -9.054015 3.8197086 -3.3405178 16.7852 -6.1400228 3.3623471 -2.185027 -4.318338 2.5525668 -2.0720885 6.509286 -0.15815866 0.7582936 -4.627008 1.309118 -1.5611379 -7.925492 -10.31455 1.7032856 4.6681395 4.797021 -10.278785 -8.729967 -5.5358415 8.908371 -13.469657 1.6242472 3.356749 -0.6164136 5.7728176 -5.680576 -0.2296142 1.7315216 5.487663 11.986261 6.8471246 4.987904 -5.0830474 -3.9340913 8.60641 -13.79891 13.157381 5.983705 -5.7785993 8.908072 8.705835 -0.8112861 -9.808323 3.8005464 7.432237 1.3472546 7.573197 4.1018395 10.654396 6.9336705 -10.129621 1.0910834 0.52465236 5.0691986 4.321058 -8.445577 -7.404664 6.915973 -6.1808453 0.6771425 -2.6518376 -6.1143208 -5.064952 2.0799313 5.1227407 -2.2729344 5.595095 5.3676786 8.309174 -2.535661 -7.8089333 2.373598 -8.822625 -4.704535 -11.235033 -2.5961776 9.405786 1.630361 -6.2451243 -2.6282578 1.2136074 6.701748 1.2489011 2.772576 -3.474049 -3.4578261 2.8887796 12.708026 -5.8935 -2.3061912 -2.1155539 11.116403 -6.978758 0.060582753 7.7476273 2.8893795 -0.9697875 0.9965443 4.8001194 6.675226 8.3195 10.493458 6.137166 -5.690603 2.5398831 -0.19371669 8.370083 2.4062686 2.7820075 3.702733 2.6577199 -2.6919522 10.232514 10.272145 5.8876343 6.9496813 3.026772 0.14754038 2.5308638 7.8775206 -1.5952997 -4.167817 -8.130477 -6.8926206 0.9441948 3.997824 1.1360612 -5.0051155 -1.9286536 -0.7828434 2.9635425 -6.172463 -6.2827096 1.4659001 -1.5138792 -8.916119 -4.7958274 3.8106217 -0.711654 9.428986 0.0907169 1.6608231 4.738157 -1.9027629 4.426384 2.5589764 7.107965 1.263275 -2.3904824 -8.62138 -7.09458 -1.4851049 -1.8620528 2.1775994 -4.9672723 1.5488724 0.91853 3.1107562 -4.1733055 -6.0728974 3.0736303 2.798346 -1.2278496 3.4328687 -1.5994563 6.936106 6.704511 -5.479047 0.67153186 3.829239 -5.56513 2.1923878 -4.415784 0.724352 -4.60224 -4.68954 2.0036037 -2.2748947 5.6399183 -0.095170684 -2.1463375 -4.8086596 -5.8979564 9.312927 11.461128 -2.0422363 -0.21141624 -2.82443 1.2897735 -9.020224 -12.417591 -3.38864 -0.7844963 3.8912654 6.2450733 -9.591782 -10.532422 -2.2220585 12.8539715 5.547705 6.2739935 -1.3634696 15.51357 -3.487169 -4.89417 -13.931081 -0.1755653 -3.3319669 3.1429806 5.5652575	Cholesterol sulfate is a steroid sulfate that is cholesterol substituted by a sulfoxy group at position 3. It has a role as a human metabolite. It derives from a cholesterol. It is a conjugate acid of a cholesterol sulfate(1-).
139600835	1.7897159 2.6475286 0.5923064 -2.6139061 -3.4404395 -4.3939643 -2.1048906 0.9385577 -2.569292 3.363444 5.091871 -2.37192 3.3662486 -0.61757064 1.1777698 -2.8413756 2.0883682 -0.39175814 -4.366211 1.8054875 -0.62887925 -3.467253 -0.9305423 -4.796747 -3.1278543 0.19029076 3.480453 5.6038494 -2.192623 -3.9358983 -2.3756602 -1.0248812 0.27744493 2.394974 4.0276923 3.2884703 1.2180674 1.7654009 1.8514009 3.930454 -0.024488397 0.5667502 0.13717914 -1.4246348 -1.204476 2.2328734 0.06558856 -1.3482895 -2.328897 -0.53522223 4.641964 0.5756987 0.29265168 2.735443 1.3734875 0.76797086 -1.1642019 0.44068152 0.37314788 -1.2858125 1.5367922 -1.1056716 0.16333404 2.4886608 -2.6633875 2.3286543 2.1714473 1.2193329 2.087316 -1.9540675 4.00832 2.54412 -4.873267 -0.8931986 -2.5311701 -2.037219 -4.9086795 1.2196848 2.5461135 2.5416343 -2.670953 -2.545825 -0.8889644 2.8661687 1.7720371 -2.3362136 -3.5190864 0.089077294 1.5973997 -0.044870134 -0.4620098 0.26611018 1.6636142 2.7742882 -1.4471883 -0.23941141 1.3431209 -2.3536048 -2.5152116 -0.6128583 2.982337 -1.7969286 -2.6493163 -2.0526528 -1.0871967 0.5639968 -1.6358384 -0.9379203 1.118506 1.3009555 -0.17451441 -0.54506296 -4.6607795 -2.6628256 0.86982316 -0.77194476 -1.0317755 3.3331578 1.1374358 3.383263 2.229603 -1.6454058 2.0472353 -1.4304774 1.2009916 -3.5459378 3.8218794 3.596797 -1.776569 1.5106134 1.0598828 -1.0359019 -4.823752 1.9148935 2.4297745 -0.1226688 0.023887306 -1.2831798 6.3716702 2.445484 0.5518134 0.22540385 -0.54060817 3.015918 3.4319592 -7.5891256 -2.32902 2.6557739 0.043899655 -0.48878783 -1.6609817 -0.6750173 -3.2231302 0.8434222 2.573795 -0.6781255 1.0260636 2.0990405 3.384614 -1.8238331 -4.4781456 2.5264776 1.177238 -1.9091448 1.3369554 -1.7592974 3.2866552 4.2172174 -3.4614065 -0.1287024 -0.4659235 4.2272043 0.888582 1.7689662 -0.72257376 -0.2556955 4.3312144 3.0888379 -0.4698233 -1.8783488 2.33379 -2.192985 -5.144806 -0.36046514 0.54687226 0.03509479 -5.0995107 0.5850811 -0.42432582 0.30751994 3.049185 3.308915 2.745908 -0.8924224 0.38134238 2.3120182 5.674741 -1.0741808 1.7188007 0.7385894 -1.8715826 0.233724 0.54572403 2.5888894 -1.4728518 -1.8267457 2.464117 -1.5994805 3.2899487 -0.15130723 -0.4007684 1.9308774 2.4898686 -1.596117 4.0253973 -1.451314 -1.2383682 -2.8825896 2.0675995 0.6873275 0.48558637 3.8297904 -3.6545954 2.2593606 -3.280412 2.5973706 -0.29215214 1.8677573 -0.7764189 1.659493 0.6000138 2.7640374 -1.0488216 -1.7949517 0.3287008 -1.396329 -0.29211384 -2.6361513 -3.0588632 -2.609037 -0.21187516 0.56867266 -0.7395563 -0.67348385 0.24286616 -0.36251628 -1.1717818 1.0234543 -2.6500325 1.350109 2.574055 1.3253502 -0.99048007 1.2387853 -0.68690807 -1.646671 2.8187063 -0.598919 0.4655984 -2.2552795 0.4919854 -3.3640678 -1.7285032 -1.5114968 -2.1869783 2.1091938 3.5063229 1.1714907 1.7744203 -1.759606 -1.3429796 -0.15669385 2.1594174 3.3291776 -1.1391857 0.93256676 -0.3438898 1.4837137 -0.6640862 -0.008287817 -4.5429034 3.861157 -0.1312356 -0.36074352 0.01657553 0.11151721 0.3621404 0.36557823 1.2136971 2.182907 3.7110028 0.09656452 -0.1470025 -0.69912535 -0.7780524 -1.6250597 0.443869 0.5703275 2.8781629 1.6270822	(2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate is a 6-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid. The major species at pH 7.3. It is a conjugate base of a (2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid.
135885206	3.7498279 10.221591 -5.16592 -7.4404407 0.9825024 -15.716652 -16.186964 12.549601 -8.306292 12.575772 22.803041 -20.934135 3.0792382 21.13523 14.206678 -16.500685 9.05195 3.6896465 -24.397665 8.228774 -11.071754 -12.041134 -5.37431 -12.279922 -1.7889107 2.223723 1.1131068 20.806705 -13.816577 -17.562494 -6.3549676 -5.6192884 -0.27388898 12.683291 6.554753 13.696066 0.8234427 10.628136 -2.0370584 -0.6621401 -3.5278773 -1.4700663 12.85998 -7.963267 -8.249343 1.5025538 14.258791 -9.008018 -4.083167 4.0145006 13.927289 0.16946965 12.296515 13.326039 -8.0120325 3.8428526 -12.705174 -4.287919 -5.4882135 -5.753008 8.09071 -5.307936 -7.8760743 5.9864054 -4.0474987 1.8248842 2.465905 4.218782 -2.1525314 -0.3996471 9.057259 -7.2699776 -6.670057 -2.1521425 -3.331458 -8.397375 -10.805789 21.157545 19.839834 21.694857 8.276972 -5.850027 -1.094519 12.950655 -3.0816302 -1.37592 -6.771002 -4.139208 22.418917 -6.622321 0.14962201 -5.506902 -0.7038818 -1.7077584 0.99868137 7.8305387 6.873738 -0.37115836 -13.818557 7.369545 -8.421335 -10.808743 -15.082904 3.590325 -0.44825208 8.843243 -1.1954365 -11.873305 6.776999 8.199159 -16.697008 2.971869 -10.519022 -14.294126 10.025686 -0.15005136 1.2133439 1.6934792 1.617278 27.801456 17.017675 -3.8239949 -5.5414762 -3.4384594 18.65522 -22.411592 17.976435 7.9781055 1.8699216 11.043401 12.8892565 -7.0883837 -12.40481 2.406403 15.97823 5.331859 4.1368165 -6.616263 13.399654 17.530539 -11.643457 3.204996 2.450604 3.9020696 22.486124 -17.98051 -15.720829 10.051119 -9.686462 -2.604171 13.098168 -16.193607 -20.811941 1.2040952 0.12221122 -3.9319193 3.1901274 5.498432 11.153133 -8.98063 -3.4795506 5.9443755 -10.999745 -3.4731698 13.026186 -2.269325 17.690138 10.784191 -10.707733 -3.776038 7.050029 9.28001 8.637655 0.8445961 0.59905463 -1.0111423 15.316887 8.254916 -10.589346 -0.22960666 10.236704 7.869848 -18.102911 -9.6828375 7.3943243 5.295197 -21.288622 12.172636 -1.755578 4.2764535 19.523935 9.98994 2.0917256 -0.8032298 -3.9928076 -6.1951895 13.735461 -1.1989963 3.476262 -0.0917285 2.2269528 -19.508503 6.5959015 10.1235285 -0.18958546 4.3332734 3.3252947 -10.492175 14.803805 5.754888 -7.740239 17.331041 5.5516906 -3.3224418 13.7230215 -5.149136 -1.6574425 -3.0671504 -1.489011 -5.346817 3.7440581 -9.39074 -18.794577 -2.5129318 -14.321844 -4.1435304 8.45027 -4.028952 9.499822 -1.0814611 6.479064 21.80095 9.132682 -8.502552 -0.14476979 -3.1416497 2.1140275 -2.297341 -5.6052527 -13.153443 -3.427754 -12.325382 -12.820249 2.2042296 -6.5339546 0.6506318 15.382813 0.77230656 -12.514708 3.588224 6.579687 16.654385 9.790016 -3.5078216 -8.321239 -4.73973 11.088647 -2.581497 -4.222121 -21.189009 4.6953917 -12.175334 -11.517347 6.645197 -10.9326725 -2.0046883 4.7476907 3.1952457 5.0278773 7.052275 3.7018106 -8.121604 3.5043437 27.915577 16.05938 -1.0154767 5.2260056 15.780932 5.944402 -8.50121 -22.273943 -6.994981 -9.955947 14.372296 17.749641 -5.6490636 5.557516 0.83585656 19.165434 8.817209 14.534281 4.3658676 17.346567 -2.9778314 4.4075837 -11.440417 3.3306408 4.8381095 11.064628 12.117534	DY-776(1-) is an anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end. It has a role as a fluorochrome.
771910	-1.3392061 5.927704 -3.0993812 -3.944272 1.9866295 -5.427911 -10.061866 2.560216 -2.947009 0.4658252 6.3343425 -5.735968 0.12335805 5.8367343 2.3414674 -0.9739944 2.1305084 1.4357207 -9.972623 4.7064514 -5.2314053 -0.74483 0.390798 -6.142839 -0.4901289 -1.0776733 -1.4713582 5.508529 -1.2591639 -4.7548647 -1.934073 -1.5760529 4.8944535 5.3179836 -0.85395837 5.05864 3.920896 1.4465255 1.1946726 -0.4982834 -3.3474708 1.3454881 2.5187943 -3.0940928 -3.0688882 -2.2678277 7.876606 -6.1096873 -1.6827345 1.3086548 5.895987 0.57816464 4.8349657 2.901447 -0.65164626 1.3063884 -3.810484 -4.438817 -6.182595 -0.003940925 -0.07609345 0.4297781 0.16048929 3.6588562 -2.6030016 1.0521313 -0.7587877 1.8534443 -1.8188494 4.272598 0.67254114 3.9790776 -1.3171408 -0.69784015 -2.5884812 0.16919297 -2.3961086 4.226652 7.819106 7.324944 2.5402238 -3.713333 2.0864844 0.38969576 -2.8546176 -0.83210826 0.4081453 0.8612168 7.3861065 -2.164812 -2.6931581 -6.454505 0.45980453 2.483681 0.31305566 2.6329117 -1.5087571 -0.11686431 -6.6632814 0.93002474 -1.2865324 -2.7849355 -5.3800955 -2.510355 2.966532 0.72204876 0.27858275 -2.8019528 -0.065618575 3.3804085 -0.8973087 -4.9904323 -4.173328 -3.8999653 5.053741 -3.8957715 3.7156804 3.4565628 0.17331117 4.414104 1.5424652 -4.8038464 -5.5563865 -1.8064845 6.2322564 -3.256285 6.103676 3.9171622 1.1955873 0.7629173 4.1937284 -0.78897893 -8.910805 4.6957655 7.3667145 3.2447898 -1.3686059 -4.26136 1.7679358 4.7231994 -0.130252 -0.74335766 0.0604627 2.1411843 7.54449 -7.0986834 -3.314654 3.8068974 -6.224426 0.8403985 7.8855643 -3.3481538 -8.367479 0.7576831 -0.102776885 -1.3011647 3.89215 -0.71862215 -0.8192623 -7.1736183 -0.653995 -2.1204622 -6.687448 -1.3663502 3.072292 -6.147168 11.909561 3.9440174 -3.253556 -2.044596 -1.5691307 -4.024793 8.508299 -1.6317556 5.4071674 -3.8359535 3.0617511 -2.304711 -3.9934666 1.3102645 7.104025 0.1252968 -3.156973 -1.7655787 5.3960075 0.81024057 -7.1663103 3.9975877 -2.9828885 -0.6131152 10.205645 -2.2824872 -1.2979803 -3.5903103 -4.8842163 -2.5957613 1.2004772 -2.7947693 -1.0315206 -2.0164082 3.4494636 -8.517252 1.4191147 1.7436829 -0.029548123 2.2546484 0.075746074 -2.0712814 7.1196804 2.1530576 -2.7112854 8.1727915 4.6992717 4.8436933 6.396042 2.6599553 -2.6648755 1.9705203 -3.2730212 -1.5075989 4.3723545 -10.771098 -6.91496 -3.4062753 -6.646312 0.85891294 6.932254 -7.5523953 2.4731781 -3.6074588 2.4564998 8.27921 2.0223472 -1.7833309 -1.933539 2.2570384 -0.72575843 1.5178739 0.9741816 2.1269302 0.83604264 -6.9180803 -3.5553982 2.1567905 -2.907384 -2.5087671 6.1123133 2.1936617 -5.3348336 1.2821794 2.5199106 4.990383 5.2512355 -3.2848191 -6.121993 -0.9433491 3.9704823 -2.5471857 1.380733 -7.20187 -0.63614076 -1.0531787 -5.6616983 5.1735535 -7.0054502 -1.7751621 -3.543835 1.0900105 0.8653304 4.581489 2.7826886 -2.5418394 2.5582516 8.425337 10.968244 -6.736002 2.983658 4.401048 -3.1116967 -0.83987236 -6.5475454 -6.461427 -3.5303898 5.8045983 0.90386516 0.18595123 4.7406216 -2.2389812 1.9437826 -2.955781 2.7365952 2.8955057 4.083141 -4.834266 3.9758396 -1.6128882 1.8584476 4.3956013 0.060594857 2.2609348	1-(2,4-dichlorobenzoyl)-1H-1,2,3-benzotriazole is a member of the class of benzamides that is obtained by the formal condensation of 2,4-dichlorobenzoic acid and benzotriazole. It acts as an inhibitor for tubulin acetylation mediated by trichostatin A. It has a role as an inhibitor. It is a member of benzotriazoles, a member of benzamides and a dichlorobenzene. It derives from a 2,4-dichlorobenzoic acid and a benzotriazole.
33937	1.5799476 3.4916244 -2.4326952 -2.378729 -1.1763341 -0.22559738 -3.8516455 2.2931697 -1.4972607 2.4653833 4.50618 -4.047908 2.4603353 7.520311 1.6038632 -1.143935 3.9924412 -1.5314624 -4.716543 2.1829724 -1.571365 -1.1337972 -0.26778477 -2.1856716 -0.66138613 -0.7213857 0.27192536 4.537451 -1.5601431 -2.5837147 0.21069303 0.3148618 0.86281264 2.5654361 1.1864885 2.8646214 0.8927948 2.4952188 -0.96772707 0.007655129 0.38366112 0.88810533 2.4450755 -3.5358257 -0.09916818 -1.1077461 3.271074 -1.9330488 0.6764133 1.7291617 2.6575036 -1.4263583 0.99493164 2.393388 -0.66783684 0.07242155 -1.3801942 -1.8006309 -0.9743801 0.7003092 -0.6117823 0.47492406 -1.3439986 1.2280974 -0.87609404 0.79058456 -0.9488292 1.288349 1.1380881 -1.1403232 1.8549542 0.96141106 -1.3177009 -1.2138941 -0.63763386 -0.5037127 -3.7340498 3.006699 5.2899513 3.8428385 1.2858562 -1.0678595 2.0080583 1.1678737 -0.7511195 -0.20191129 -0.4834094 -1.3454201 2.8310623 -2.8391564 -2.3937845 -0.16318321 0.6727216 0.6027171 0.13918829 0.8009708 0.92643553 0.6755519 -2.475296 0.96240056 -0.80894005 -4.6410446 -2.8632095 -0.08305244 0.8103664 0.86070156 0.35637555 -4.126599 2.0697675 0.47791147 -1.3763335 -0.78904194 -2.3368783 -2.295106 1.3515686 -1.4995136 1.797754 -0.04493597 0.2879477 2.4253948 1.3377879 0.23236829 -1.3391169 -2.254644 3.0184689 -4.0921035 1.3751943 -0.108082116 -0.2834518 0.9727502 1.5301307 -0.8613012 -4.519902 -0.72583413 2.6051054 1.0779879 0.5092108 -0.97825336 2.7617342 4.2558055 -1.306475 -0.73897535 -1.9157121 1.3085396 4.3704276 -4.034441 -1.0431012 1.7862257 -3.543864 1.002434 1.3548166 -1.6805209 -7.2400002 1.7514658 0.17432834 -0.7379941 -0.15290949 2.434133 0.8008107 -3.8545024 -0.01680066 0.4398964 -2.230905 -1.4140079 2.7144608 0.12301834 1.3839777 3.2827716 -0.2761433 -0.31295222 -0.85954523 0.23317006 2.1154804 -1.1967725 0.82362086 -1.8197647 3.422057 1.0042684 -0.17519796 1.496766 3.2209957 0.5113834 -1.4988632 -1.1349669 2.205562 -0.9231802 -5.321241 0.5897125 -0.47198856 0.35429516 3.7688675 0.23036964 -0.63621724 -1.1954563 -1.7294586 -0.3174273 0.96528804 -1.6687897 0.84591174 0.052551635 0.01988551 -2.9001498 1.1495636 0.6797736 -1.0398219 -0.12976721 -0.43850762 -3.0494041 3.4176984 1.2473333 -0.89356875 4.1182523 1.1770154 0.54238874 1.6860913 -0.5077654 0.1620474 1.3767428 0.632831 -1.8848156 0.68619144 -1.7260348 -4.25771 -0.012801796 -4.2911377 0.54333556 3.0892446 -1.0927439 0.03114811 -2.651602 1.8553485 4.9983654 1.9632578 -3.1553798 -1.2922099 -0.86186606 -0.91924405 0.1510424 0.4753484 -0.9044574 1.1033262 -2.1819117 0.067227006 -0.9738632 -1.442946 -0.92095757 0.98677456 0.5402087 -2.1970637 1.772723 -0.5351189 3.5692196 1.748156 -0.79909647 -0.51036453 -0.120731995 2.1042862 -0.9955678 -0.3142922 -3.7841163 0.06373003 -0.24284655 -3.5865126 0.40456724 -5.1974006 1.0547292 0.5238835 -0.8668528 -1.1668457 2.1771922 -0.48470014 -0.74152553 0.33959645 2.474456 1.5403649 -3.8263168 2.7042158 5.026945 1.5813646 -1.3338434 -5.074811 -2.9884515 -3.0508857 3.7552915 0.80246705 -2.3601112 0.42322868 -0.18992612 2.7385721 0.84716344 -0.4532541 0.8696085 3.557459 -1.3559208 -0.045726325 -2.1671576 0.40675133 1.2581673 -1.5106055 2.077325	4-ethenyl-1,2-dimethylbenzene is a member of the class of styrenes that is 1,2-dimethylbenzene substituted by a vinyl group at position 4. It has a role as a plant metabolite and a volatile oil component.
53262329	-4.956355 8.111126 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824731 -6.4861226 -11.610264 6.0927653 6.210119 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366787 -15.0478115 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.166449 4.099534 11.65404 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.8342877 -13.337428 6.024906 -2.0362947 1.4981009 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.35718 9.783367 -4.093353 13.600583 3.2138393 20.038912 -0.41594744 -4.75175 13.490626 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957155 4.747697 -0.79038656 -8.881934 -22.732826 13.487684 -0.31028917 2.82367 -13.293354 -9.887864 -8.037347 4.248757 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266818 -0.31229553 6.442786 -2.96637 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958442 -0.95787597 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.157318 7.9028873 12.826271 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257682 0.54571223 7.1940475 -17.730225 22.747011 26.900908 5.0258827 5.823395 -4.662908 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.0942955 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.9436045 35.48847 10.67499 -15.675986 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779517 1.0429623 1.3834078 -4.3403487 3.0244102 -10.050365 5.018941 -0.652699 9.544186 6.772223 3.7284 8.288074 0.8703672 9.529584 3.0175488 1.7790236 3.1550963 3.2426007 0.31477743 -2.7119968 6.910839 17.615334 6.106352 -1.4076209 -1.6065607 0.8984368 -0.24386126 10.032387 2.6191208 -3.27968 -8.916222 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291823 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754895 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601089 2.405508 -8.785032 -4.2295365 -2.2563262 5.117706 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.51759 0.6351233 2.4410272 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350575 -2.4357896 3.9907255 0.6903733 13.142957 -12.096896 -7.104081 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.48164 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
15509893	-5.2207303 -1.5487833 -2.6066082 -2.532057 0.6028421 -5.605558 -2.8370154 5.7247434 -2.3810184 0.8047025 0.31969932 -6.090275 0.20064124 9.185802 5.019473 1.1391615 2.9238474 -0.7542138 -11.95271 2.4038725 -7.564738 0.022372007 0.7665998 -7.592228 0.58907276 -0.444808 -4.8775578 8.287188 0.3518499 0.05141682 -0.056659468 -0.88187325 5.8190966 1.9210889 -0.04506896 1.7144272 -0.58858365 1.8697859 0.7216848 -3.0079112 -1.1093137 -2.326037 -4.3059664 -7.26481 0.674878 -3.560227 7.3907413 -2.7152805 0.7600105 4.5589285 5.589003 -1.9684827 4.616388 7.3302636 -1.2082341 -1.1613845 -5.3257236 -4.3112845 -3.8156517 -1.2879412 -3.6696815 2.8212657 -1.3707081 -3.0134335 0.85696 1.4795746 0.63263094 -4.473809 -1.5422698 6.441867 2.322818 0.99962306 -0.55986816 2.6496904 -3.4488924 -2.0441222 -1.5344086 3.1421404 11.761792 2.5128884 2.2270885 -3.597115 -1.2269665 -1.8402549 -0.29686695 -3.8367176 1.4275972 -0.795287 7.4979877 -1.494022 0.9466087 -7.013986 -0.8530404 -3.1786063 1.1343713 2.8938243 -0.14125532 -2.449123 -1.3718584 1.6630889 0.20108876 -2.1757941 -6.4150896 -3.8998346 2.528737 2.1000605 1.4187148 -2.6210947 2.3171937 2.6961403 -4.481142 -3.0568182 -3.431195 -0.7604318 6.4794407 -2.043269 2.5332553 -0.1673779 6.056018 4.2498393 2.5645146 -2.770966 -7.1292696 -2.1081703 6.413974 -6.805631 4.1758833 4.5169587 -2.6244965 3.9238098 3.358101 -4.095879 -9.370577 0.70571584 7.434152 6.517252 0.322027 -6.5562577 3.1795235 4.7009983 -4.9941983 -0.83837265 -0.19035883 4.5547047 8.751249 -3.8885674 -1.0981092 3.8429484 -7.185503 1.0517806 5.493784 -5.3500524 -14.224049 -0.11435116 -0.13506103 0.31223983 5.577681 -1.3047248 -2.9134378 -1.9255565 1.9097719 -2.4073186 -4.6058507 -1.3630202 4.3299737 -2.938453 4.889405 2.7637732 -0.62033486 -2.9985166 1.5126332 0.47031584 8.457825 -7.090845 7.2508507 -5.0718718 1.8872736 -1.829363 -4.969768 2.7264075 5.2055826 0.5573596 -1.4944322 -3.6776881 5.414196 -1.6988524 -6.025548 2.4449787 -1.0706252 0.43923596 6.2673664 -4.1031923 0.058175825 0.2240659 -8.655641 -1.1188636 1.8010914 -3.0108008 -1.1885777 -1.0841572 2.2822244 -8.767044 7.1674666 0.6142454 1.523651 -1.1468601 -4.6132264 -2.492861 2.5795267 2.8004944 -8.363402 8.839069 0.8591035 3.574279 7.404852 -0.036785685 -1.4657112 2.9799027 0.40220582 -1.8215357 5.964907 -10.159643 -5.0010476 0.24925993 -5.2128425 -0.63696617 6.709834 -5.880107 4.5422635 -6.14942 4.2782626 6.587309 3.463689 0.73937565 -2.1798034 -1.7745748 -1.6954141 1.4130759 1.4438844 1.889069 3.5517547 -8.550081 -1.3985356 2.5362737 1.0097032 -0.94263554 4.3068337 0.6149203 -4.230565 4.102388 0.73303944 5.7341433 8.964483 1.1128443 -5.269271 1.1347835 2.17093 -10.168981 4.4980416 -4.4983935 -1.94384 -0.31515324 -2.3344238 0.2693066 -9.77954 -0.3325867 -3.2552235 2.1078 1.3771429 3.3047986 4.8668194 -5.578948 1.3664398 13.5077095 13.258591 -5.394827 3.5485618 5.196973 -2.2630188 -2.8462174 -8.777869 -10.801458 -11.564535 1.8301592 3.0846882 -5.7111964 2.9102454 -4.678418 4.067662 -1.0579149 0.48329747 1.7804302 8.964264 -7.038725 3.8733315 -3.8192356 2.6018693 2.4091194 3.9995577 1.4879394	2,4-dibromophenyl 3,4-dibromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 3', and 4' positions have been replaced by bromines.
136227919	3.6651447 47.686897 0.92261267 0.13831894 15.913544 -64.96252 -13.031292 32.68458 37.832428 14.465718 20.92926 -40.956562 -15.621623 52.593147 15.187531 -9.922849 15.775437 -5.2140055 -83.87964 37.66653 -36.95518 -31.607384 -51.40196 -17.044842 -34.512466 0.24026121 -9.104429 29.585629 -1.7534776 -30.062077 8.241446 6.6005 14.273377 19.362625 51.978577 1.2757102 7.232186 28.575497 7.525349 -18.276617 -24.190336 13.378632 -12.745853 -13.490036 -30.604658 -1.171283 12.652503 6.5491967 4.919106 23.223467 40.208347 -13.348769 23.105791 22.783415 33.68609 -15.646643 -7.9794426 -10.473383 -29.925415 -20.903584 4.7114897 -15.480529 17.053782 22.5501 -23.191822 2.0465941 6.0069604 13.375421 8.674148 2.3849947 2.5073316 7.542926 -37.231068 12.057158 -4.421338 3.227212 -42.98702 36.49317 12.316637 20.224712 -11.70353 -23.610855 6.307342 18.948715 -5.6163573 -0.0270053 38.425728 14.100864 27.990002 -31.296076 -11.592865 -11.934517 12.299381 -1.8624517 -16.646109 -3.59921 26.131363 -4.9549017 2.5693166 -5.7780943 10.483334 7.633643 -42.78629 0.3820205 22.40354 -6.108699 20.511217 -4.160217 6.9472356 37.168224 -27.282633 -4.3575544 -9.660643 -10.14654 47.36781 -14.799711 -1.9392387 2.450585 45.390827 27.592686 38.910427 -3.2667031 -67.96518 -3.375364 33.14366 -44.726196 70.29652 26.07216 -10.2481165 38.709263 16.296518 10.293818 -44.371876 46.622784 78.542046 11.710497 27.905659 -5.544995 48.174877 52.2424 3.7594357 -12.291062 14.986356 29.371342 66.359825 -21.769094 -16.16805 62.410553 -51.472286 4.545979 45.433777 4.9094596 -69.23745 -1.5684099 -12.47473 13.692966 55.682102 37.32264 45.78647 -26.416061 -24.91999 -1.6278211 -61.510204 -11.943666 14.956001 -36.57712 89.74055 21.581615 -25.796452 -11.090093 17.127943 7.198115 41.696125 -24.75531 8.095404 -10.465015 32.663284 7.6469617 16.997704 16.923616 -10.393924 1.4618566 -9.242639 -15.714513 35.098316 -16.43188 -0.8451214 -12.703108 0.12909265 -22.57616 45.298363 6.665165 5.3944387 -3.4304044 -13.933722 18.101484 -4.861507 -20.40346 -12.507279 -2.7659173 0.74346924 -25.142897 24.268017 35.465714 19.972202 18.026014 6.458 -23.330263 23.95968 31.616858 15.563638 11.064076 -8.357086 26.62199 -3.6228693 32.620296 6.845184 21.442575 9.579231 -15.645556 -10.471097 -56.528576 -16.722675 8.218721 -24.699938 -33.617794 -14.550628 -17.22172 17.198769 -17.780634 -4.511102 23.882015 1.1878448 2.4735224 -11.373913 0.26413098 36.937733 -2.8474936 -11.852204 -13.224604 4.827217 -24.921373 -20.122643 -6.046443 25.358784 -5.0756655 6.1222916 -19.53435 -6.417145 -11.721173 24.648216 21.102581 12.366138 2.8857343 2.4370575 31.435892 -6.448358 -56.4958 -17.677025 -4.6504254 -19.00193 -14.15857 -7.3188467 10.081496 1.1817856 -13.200882 9.960491 9.653113 4.8504624 0.2362757 8.65046 16.809252 18.083525 -11.896059 56.198 16.906061 10.947882 -28.024538 -0.45746443 10.067233 11.361022 -26.196726 -13.284238 3.645817 19.262848 -36.95074 -7.036806 -24.46286 17.510351 -14.342463 10.063846 -13.416573 42.708363 -18.381462 8.099175 -28.689993 -15.472006 4.427338 3.375352 13.002981	5'-AGIm(1)IUp-3' is a tRNA oligonucleotide comprised of a sequence of adenosine, guanosine, inosine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus..
91666453	1.8280042 4.1373773 1.6895838 -6.479658 -0.010350887 -5.7578473 -2.7537405 5.566366 -4.7019205 2.9794495 4.4218707 -9.165495 -0.018727973 -1.8048658 -2.3114128 -4.279294 -2.2839022 2.2874773 -7.934767 0.27801058 -7.0700755 -5.161082 -1.3258413 -11.402002 -2.0553367 7.2657166 1.6925393 6.5051045 -4.9152718 -6.9783134 -0.25966966 -5.726801 -0.8677058 6.3303156 5.810281 5.185939 -4.1761336 11.30312 -3.4167733 7.687421 -3.4685695 -7.3474565 -0.084788114 -1.8889278 -8.795576 1.0562347 -2.2315676 3.252665 -1.4359348 6.3257737 6.6253653 2.56321 5.135455 5.950783 4.6962476 -4.5817246 3.6249385 -1.060039 -0.41138452 -2.4652116 -1.1526875 -9.705686 2.558682 10.18345 3.9784398 0.43417647 0.8685773 -1.4159149 1.5564318 -1.4290324 0.9186877 0.5227696 -4.9140177 3.9389343 -3.6687784 0.27667087 -1.2270664 3.995638 0.8659394 1.1073887 -6.0985007 -3.6247494 0.49126935 5.142385 2.6354868 -2.4089963 3.5642264 4.2329683 9.263517 -3.1579094 1.30429 4.037113 3.4130712 -0.45571855 1.3412279 1.6943821 0.6862223 0.094741635 2.4574645 5.129474 4.849822 3.5023918 -5.069026 -2.8395295 -6.4221883 2.7939315 -0.54187334 2.5894465 2.1968963 7.048318 -4.2828465 2.7094338 -7.468634 -1.3037256 1.9755038 -1.6504027 -0.8852434 2.944369 5.474012 8.10296 9.39935 3.5494955 -6.969227 -0.5619109 1.5761117 -9.492548 5.9194355 9.797452 -0.3156924 3.814212 9.68261 -4.1999884 -4.1596446 3.344479 6.011124 -2.4922252 2.551988 1.8919092 13.322105 -1.6343203 -5.655092 0.50174874 0.56095326 5.6959114 9.35168 -12.391011 -3.1101806 7.5464654 -5.1647544 2.0985582 1.6602374 0.017160978 -7.9882545 2.4798722 -2.881369 2.1423101 6.0539036 8.314723 11.573843 -0.35334527 -9.054584 2.1472971 -4.237527 -7.018586 5.485504 -0.14427155 5.8324695 5.928938 -3.7198572 6.9021125 2.5623212 8.467084 -0.68916464 0.2204122 -2.61722 -0.5202443 11.593395 6.4760313 -9.19586 -12.599165 1.5317925 0.39274144 -5.3207016 2.822975 6.4570594 2.8874912 -1.8235499 1.1249653 5.259409 8.429573 3.0681577 11.084197 -2.979397 -1.148766 -1.0511998 2.0156665 1.1057009 5.999035 3.0225136 -0.13875449 -5.5792947 0.39149645 3.7400792 3.7779465 2.221197 -6.226709 0.14100392 0.75007594 1.0916549 1.3547823 -1.5435144 -1.1628417 3.359816 -6.0730505 0.5832416 -0.32097924 -6.8891363 -1.9819427 7.114135 -3.343791 -2.6331613 3.8704898 -3.7309825 4.575028 -15.041674 0.9782531 -3.753892 1.229631 -6.8430524 6.2315054 -0.18563977 1.4848977 -5.237339 -3.4496393 2.9161077 -1.1326536 9.291674 -0.04374689 -3.7913923 0.45914486 -0.17821953 -2.479202 2.1692233 -2.5240047 5.3529034 2.2253776 0.9205961 -1.7250133 -3.8609836 5.1454806 6.6296067 0.024929672 -1.1117194 4.072455 0.5296877 -2.5005004 5.7143283 -5.530906 -5.5118203 -2.9143457 2.8847241 -5.1278386 -0.275506 -3.1008625 3.9430141 1.8682113 0.94454515 -5.031161 7.4538217 -3.6131127 -2.7729714 -2.8451161 0.99875283 2.424515 3.0719266 8.613389 -2.4863133 -3.8034058 4.2685294 -2.9535313 -4.943881 -0.038917005 -1.5962416 -2.1567993 8.852442 2.5398798 0.25136834 -0.503662 6.4308496 3.936296 8.356936 2.2986853 6.659457 -2.8662744 1.0812029 -8.331414 2.816969 0.14379996 4.5052805 5.104793	(9S,10R)-dihydroxyoctadecanoate is a hydroxy fatty acid anion that is the conjugate base of (9S,10R)-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (9S,10R)-dihydroxyoctadecanoic acid.
8904	0.36960733 1.4258194 0.10574723 -2.39523 2.013544 -4.641614 -1.4762387 2.7317438 -1.7701359 2.287588 4.2683053 -5.3803067 -0.80781436 -0.012208344 1.127466 -3.3706026 -1.5345426 1.5756264 -7.265538 1.1411779 -4.707624 -2.7205946 0.16042598 -6.7983527 -1.2053804 2.1889317 -0.7022128 4.8306127 -4.820011 -2.150917 -0.2483446 -2.08415 -0.90457374 4.5348005 3.4615965 3.8432574 -3.710322 8.652586 -1.8785151 1.7610489 -1.5836409 -3.8218956 0.8162974 0.26612306 -5.5941544 -0.46655744 0.4344019 0.38484102 -0.42015672 5.828472 3.334642 2.582229 4.4777894 3.6237168 1.2502984 -1.9382541 -1.2259705 0.06818813 -0.13456564 -2.7988088 -0.09790416 -5.400012 0.3144221 5.8366466 1.1735542 0.66032064 -0.1051527 -1.4172509 2.015117 -0.34273306 0.79785204 -2.5542586 -1.4821627 2.682402 -1.4398988 -1.0838575 -2.4585457 5.5933576 1.8324716 2.3086867 -2.0663798 -1.7790157 -0.23522533 4.042741 0.6117142 -0.7850208 -0.24239644 2.020099 7.3786635 -2.6974876 1.3523895 2.9595542 0.8813038 -0.10367127 0.5889821 -0.63584447 3.518943 -1.8459525 2.746035 4.817087 0.6323796 3.0253131 -3.9234304 1.1207657 -3.7962239 3.1620684 0.25234434 -0.49854928 2.014684 4.9013085 -6.196292 3.1667912 -2.5998535 -1.695015 1.6565745 0.08034447 -0.03557366 3.1435432 2.0250006 7.0993595 7.150632 2.258568 -5.254468 -2.7357895 3.1604342 -7.596021 5.801297 3.6089602 0.28971246 3.833795 6.0209093 -4.538854 -2.1218588 4.23858 3.3955808 -0.557061 4.8766084 0.62230873 6.6167736 0.820517 -5.1969 0.89337254 -0.46953636 1.1331875 8.143066 -6.522214 -4.2581644 6.8564553 -3.6188984 0.63608855 3.193968 -1.4341439 -0.57741773 0.08630959 -2.7875838 2.8879113 3.800112 4.4212184 7.9332542 0.24290963 -4.8716955 0.6721714 -5.0601273 -1.7812918 4.252945 0.2521752 4.4649353 4.426027 -3.855311 2.8677068 4.9682746 6.0869975 0.5659721 0.018851176 -1.8603247 0.44185126 8.807417 4.613586 -5.8424187 -6.8716917 -0.692972 3.8005865 -3.0997381 0.72053504 4.2150035 3.6653016 -0.41007644 0.28806642 3.146756 4.269699 2.199071 7.5170174 0.04529476 1.7618542 -0.326793 -0.8532474 2.0385423 3.7333076 2.0127792 0.5713245 -4.71537 -3.0589716 3.8057885 3.756451 1.7402632 -2.2340035 -0.50027066 0.36786658 -0.2762267 2.4487686 -4.105555 -1.4227026 1.4773432 -4.617374 0.77252126 0.4623665 -2.8770325 -1.8352915 2.4444158 -2.2490184 -3.476756 2.5448554 -4.327496 2.9328163 -8.185895 -0.99280995 -2.9121034 1.4798286 -1.6886448 4.112522 -0.120017275 3.2611072 -1.9967998 -1.3290104 -0.1937272 0.30390638 6.951193 0.61557114 -5.0453897 -0.07022028 -0.20295243 -1.9587593 2.0693178 -0.8402673 0.9863155 2.2282145 3.898207 -3.0099425 -2.8100104 2.5295982 2.0183709 0.5847987 0.33884102 1.2145933 -0.50489974 -1.4776464 2.5099285 -4.7374926 -3.4798603 -2.4872086 1.260797 -3.068141 0.5319004 -2.3017216 3.2948525 -2.197287 0.42918795 -2.374137 3.0208375 0.12729767 -2.2760236 -3.4736862 0.57110894 3.0673602 2.8491004 5.190118 -1.9743246 -3.3430827 5.5345473 -2.7169812 -3.7764614 -1.6902065 -2.1391668 0.77519983 7.0769258 -0.37884465 2.6011977 -0.90395135 5.484825 3.604417 5.9932485 -0.61143655 5.074432 -1.0957079 1.9058528 -4.528078 1.4884695 -0.43394977 3.9863577 3.2857099	Decyl hydrogen sulfate is an alkyl sulfate that is the sulfuric ester of decanol. It has a role as a Daphnia pulex metabolite and a kairomone. It derives from a decan-1-ol. It is a conjugate acid of a decyl sulfate.
6430995	2.626998 4.6962366 1.703242 -6.307231 -0.2684552 -4.280136 -4.3183894 2.767179 -6.8626075 4.992287 8.194978 -6.7554955 3.4337552 -0.5275139 -0.33708102 -3.8598473 2.4494038 5.9420247 -9.398957 0.6843376 -2.008204 -1.6829147 1.5186481 -10.652003 -3.480234 5.3247476 0.5876612 9.743358 -5.2019663 -5.261941 0.7976141 -4.9677043 -1.9994315 5.5586247 9.056087 6.286194 -3.6270049 11.627894 -0.7419275 6.3036666 0.3078953 -8.189133 -1.2506125 -2.423407 -8.324215 0.44969082 -1.6475842 2.2770565 -1.1600006 5.401354 7.1847386 3.86734 6.4484425 5.875651 3.0584064 -6.223623 0.2760019 -1.4156266 0.2711665 -3.8560143 -1.3503348 -9.706366 -0.82120633 12.498307 4.768616 0.42438766 0.0695389 -0.84671104 4.798684 -4.843263 1.2578962 -1.7693053 -4.426322 4.256974 -1.516123 1.3752066 -2.538968 7.5051913 2.8237896 2.2017338 -5.65027 -0.7717848 0.9631812 8.594719 2.4090338 -0.3711595 0.45088932 0.77453125 11.183004 -7.124271 2.2217045 5.6789184 7.4762926 -1.3330895 -0.17659663 -1.0173075 1.070299 0.4055314 4.939187 5.102665 4.2429595 2.301421 -5.1741166 -1.1994444 -8.232629 6.2303457 1.2532214 -0.7443241 4.1928487 8.461829 -4.538835 3.6702683 -9.7781925 -2.819039 -0.27570483 0.9785865 -3.6220257 5.1004796 5.8581567 8.272949 12.468925 2.1682477 -1.152622 0.047913685 6.2504478 -16.7362 7.5093837 10.513653 -0.9911965 8.433764 10.740329 -7.5023828 -4.2160006 4.084658 6.907376 -3.103598 3.9776578 2.5493338 11.959138 2.5601983 -5.74826 1.0209587 0.32972428 3.5984154 9.453547 -14.812405 -4.798336 9.681019 -8.319024 0.7157741 0.79972017 -0.77149904 -8.290992 3.2488832 -3.9233778 3.0204012 3.0119853 9.104979 14.560496 -2.3644383 -11.114164 3.6894903 -3.6721952 -6.2852135 8.300044 0.9588329 4.276988 10.592612 -5.116414 6.7546954 3.4834042 8.131454 -1.5362254 2.9280772 -1.275032 0.41305432 12.171814 4.2594395 -9.874643 -9.282141 1.4081577 2.025796 -3.8121402 0.94879144 7.2232475 3.2037106 -3.8746965 0.19872577 4.782752 7.968366 1.1188756 11.319404 -0.8448128 -1.6834947 0.97843784 2.6414952 4.106957 5.4425545 5.620438 2.5823183 -4.133003 0.8653721 3.129252 2.1156433 2.1864934 -6.258171 1.0414238 -0.83977884 1.3794878 0.16002993 -4.8919215 0.8725289 5.8519225 -9.933974 2.1943944 -2.7550976 -3.7043486 -3.699529 7.596844 -3.55681 -3.1482234 7.663755 -5.597464 4.6012783 -16.905039 3.794494 -5.368379 -0.35549468 -5.7559376 5.6631436 2.9947836 2.1533313 -3.8361151 -5.367048 1.6564882 1.2992216 10.214953 -1.4453552 -5.7228003 -2.0456336 -2.0069122 -1.7396909 2.7677794 -2.1927967 0.47281387 3.731012 1.139091 -1.2056735 -4.2875366 9.492318 6.493612 -0.8951295 -1.3589175 0.978301 3.2409356 -3.593809 7.128779 -5.3673344 -7.2779346 -5.0380545 2.4603226 -5.4841304 -2.546816 -3.6479888 4.478806 0.80238986 2.3685825 -5.369792 7.493336 -2.608872 -5.297644 -3.9872935 1.3640438 3.0195367 -0.9687299 10.992483 -2.5686572 -1.4884143 7.8278246 -4.7117143 -7.5570803 2.3357325 -4.440314 -0.4544283 7.868562 5.9959917 2.5680385 -3.3259196 6.5729265 6.165999 7.0035443 2.4598126 5.8392324 -0.68632996 3.9632394 -4.29573 4.6683583 0.105412774 2.2113173 4.6154537	Cis-11,14-eicosadienoic acid methyl ester is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of (11Z,14Z)-icosadienoic acid with methanol. It has a role as an animal metabolite. It is a fatty acid methyl ester and a polyunsaturated fatty ester. It derives from an (11Z,14Z)-icosadienoic acid.
161229	-3.0349324 6.7527905 0.07671057 0.21297076 -0.27805814 -12.561165 -2.3981223 -0.7454246 5.463208 1.523717 2.1149018 -6.8736796 -4.0379896 9.661115 4.712638 -0.93509823 3.8096373 -2.032597 -15.947679 7.649926 -3.6650507 -8.035595 -3.8547454 -4.661006 -5.6731668 0.95402044 -0.0972361 6.689222 -0.50527805 -4.0266876 1.5944498 -2.3078113 4.372188 7.339783 8.5238085 2.0154674 -2.2836337 4.9580665 0.18187621 -1.3033682 -5.557629 3.9036262 -1.0684919 -2.8658223 -0.17798784 -3.5103297 2.5416079 1.8409059 0.86121136 11.07602 6.515383 -2.6941614 6.288318 1.9364235 5.765828 0.21564391 -3.9195704 1.7910293 -3.380659 -1.14832 0.32525027 -3.214545 -2.2487268 4.3215694 -2.8485665 -1.8698089 2.5304897 3.9520802 -0.6772587 -3.1082392 0.70489156 2.7085464 -3.7325172 2.354895 0.7850576 -5.1061378 -11.321575 11.310113 3.5790632 5.639155 -1.6186564 -5.895087 -1.0745986 2.3405278 2.2320821 -1.7116544 3.9280312 -1.144469 8.425749 -3.8575892 -1.1951733 -2.6647983 0.08504096 1.559805 -0.031108603 -0.7955737 4.757031 2.2764995 -1.8401394 -2.5666475 2.5032487 -3.7922828 -9.901219 -1.2452472 7.2696867 3.7407722 0.84889376 -3.3289752 1.291625 3.784418 -4.446477 0.30119532 -0.46433473 -2.0596015 11.075628 -5.2979755 -0.7040311 1.468839 6.160052 5.9897504 6.531062 0.5852073 -9.371639 -2.927067 7.550019 -13.931511 11.396833 5.170738 -6.3782525 5.784729 1.9485917 0.67153895 -9.081301 7.579881 15.2551 5.1694427 2.834457 -2.711436 6.847663 10.355475 -5.402997 -0.85467744 0.94946253 3.2639866 15.379119 -5.3252654 -4.9333005 8.001277 -8.1575365 1.9639314 8.12527 0.877848 -12.39142 2.729604 -0.74158424 3.015885 11.961967 4.114357 9.113616 -6.373938 -9.139804 1.046063 -6.2084255 -1.3093107 6.9428535 -2.556086 18.595224 6.643079 -7.4757085 -3.5278103 3.4709415 6.4444036 7.0671196 -3.121302 -0.13638441 -0.9612839 6.8170404 6.7845216 -2.374527 2.037292 -3.878726 0.506335 -7.952033 -2.9619844 2.763658 -4.207979 -1.5225836 -1.2171744 2.4248614 -0.8006677 5.0699034 2.1183999 1.2922709 2.7496188 -2.6716769 3.16208 3.3934565 -1.2617395 0.48911846 1.1366451 1.144363 -4.7244215 3.6078527 8.609534 3.4622254 0.42910752 -2.091791 -1.7988143 2.4425786 5.2894435 0.7726005 2.051892 -2.1983979 -3.1258073 0.26885426 4.158462 -1.1393591 2.382985 1.4089922 -4.8866234 1.999877 -7.3418355 -3.1238794 2.651251 -5.8827686 -6.503853 -1.2431481 -1.1176692 3.4481618 -0.12488913 2.5639713 6.3096967 3.9966063 -0.7278877 -2.248973 -0.10194233 4.952645 0.44629547 -6.064721 -3.966554 -1.6319593 -5.269478 -3.3248966 -0.322195 3.5971348 -0.6590929 2.4746292 -2.9438992 -2.854534 -0.7343433 3.4679713 4.9908843 -1.9171827 2.6516714 1.1793228 4.7162457 1.5945455 -9.726484 -3.1249614 -1.2495492 -4.4963317 -5.3787403 -2.3931 1.0991784 -3.4602885 -2.2395597 2.4776437 2.319568 4.5399384 1.7784829 2.308039 -2.441746 -0.14995985 4.6438065 11.48897 4.6038375 2.4594195 -0.15191388 3.9826834 1.5647794 -5.622914 -5.243994 -3.144688 4.681272 8.298287 -6.139093 -2.4008856 -1.8368876 9.49699 1.5586812 1.1955526 -1.9609008 13.360931 -2.1413403 4.07394 -8.468491 1.1271806 -3.9302137 3.6915061 5.2709274	HMBOA beta-D-glucoside is a beta-D-glucoside derived from 2-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine. It has a role as a mouse metabolite and a rat metabolite. It is a beta-D-glucoside, a benzoxazine, an aromatic ether and a monosaccharide derivative. It derives from a HBOA.
79362	0.93134815 5.160053 -0.7537971 -4.533631 0.6492645 -5.1454573 -4.4872046 4.6337757 -2.6650994 1.974731 3.5214639 -5.2317476 0.64092726 0.35771698 0.61383826 -2.5626173 1.2199664 2.7119112 -7.4893904 1.8146878 -3.6406274 -2.7103972 0.87056357 -8.89371 -0.39590526 0.401586 -0.3012029 5.5122952 -3.6868615 -5.2894287 -0.21987307 -3.3548503 0.7018276 4.1873894 2.6778433 5.033163 0.090216875 7.305379 -0.73047304 4.292378 -3.4296677 -0.38701862 1.1742966 -3.6699445 -5.3587713 -1.1105641 1.3277082 0.8664058 -1.4795656 4.284397 7.0196743 1.2196919 2.4763792 4.2480626 1.011011 -4.146584 -0.57543087 -3.769343 -1.3167938 -0.74248683 -0.95653903 -4.540644 -0.07432939 6.2230825 0.9445401 2.9504018 -0.15463781 -0.33638787 1.1913046 1.7898864 0.07332376 0.8445941 -3.8483768 2.4383316 -2.1118157 -0.19373623 -4.0552907 4.823741 3.3523338 4.422821 -2.2925975 -3.127657 1.0862324 3.483818 -0.18676281 -1.7360574 0.08568693 1.086644 8.155865 -2.7685554 0.5945204 0.21105248 1.7948353 1.7737252 0.47927117 -0.4979555 2.162158 -1.8983538 -1.0957037 2.2324946 0.41760117 0.50198364 -4.069764 -1.8083787 -1.7792681 1.948474 0.5711409 -2.865533 1.2736313 4.4867587 -1.7644595 -0.029054366 -5.535074 -1.112017 3.2419832 -1.0858395 1.6845182 3.4465861 2.832236 5.996291 4.636125 0.15452693 -5.234405 -1.909042 4.2465043 -7.895278 5.9086847 6.0505567 1.4704412 2.6229868 7.4779825 -2.0011911 -6.065821 4.549338 5.254675 1.9802614 0.16307628 -1.2740623 6.5845156 3.6821854 -3.1346009 0.123405695 -2.229223 2.4857416 9.042976 -9.8646 -3.136152 5.455682 -5.203213 2.3315287 4.9398966 -2.061759 -6.94866 2.1461017 -2.1459424 1.7447631 5.154496 3.4871922 6.717174 -3.9854026 -5.721875 -0.57226545 -4.2701187 -3.0620139 5.2294273 -2.2012167 8.290427 5.73157 -5.8557353 1.5329746 2.9098382 3.60586 3.1332192 0.4386658 0.77281004 -1.3181968 8.398185 3.8278618 -7.236406 -5.8105464 4.432505 -0.5882133 -5.49843 0.22715692 4.210438 2.1189046 -4.6413846 1.71086 0.74449044 3.4204488 3.737781 4.1399937 -0.68423986 -0.88935494 -3.316101 -1.5669688 2.6547172 3.2235365 1.346674 0.34403083 -4.964805 -4.1989884 0.75151044 4.598557 -0.02907874 -2.2685921 2.375339 -0.7269438 3.1803803 3.50784 -3.1276112 1.9208115 3.1136966 -3.4678984 3.87508 0.5680785 -5.350437 -0.90243685 4.6462097 -2.5838423 -0.6054387 0.8003963 -6.68507 1.5596823 -11.277339 1.158708 -0.1055407 0.48055646 -1.7848649 0.7336602 1.5907869 5.9300704 -2.5935402 -2.9092774 -0.8240668 1.3950455 3.895392 -0.00017223321 -2.0638716 0.37521636 -0.06553914 -2.347613 0.112817094 0.50336015 0.38244998 -2.1786602 3.6245542 0.00072720647 -4.116686 3.6531303 4.618622 1.9277827 1.1277926 -1.0264413 -1.8617593 -1.0723935 3.9857833 -5.322696 -0.746562 -4.848221 0.02760981 -3.3642473 -3.4755368 -2.1556563 -0.16071793 -1.5328598 -0.53627247 -1.9674734 3.05914 0.10894268 -0.0014712419 -2.2998898 2.9243145 6.0741987 4.6907663 1.4941628 -1.0673473 -0.577083 1.6745539 -1.5825553 -5.0795565 -3.6032596 -2.6705194 1.5330024 4.604059 0.1560678 3.7923362 -2.010448 3.5993361 1.4220895 5.39253 1.2691025 5.480655 -1.7541533 2.8512406 -5.496824 3.1825645 -0.59159124 2.2432702 5.7542305	Monooctyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of octanol. It has a role as a human xenobiotic metabolite. It derives from an octan-1-ol.
11954208	-2.3524444 4.598565 -2.5865984 -1.6995684 1.4740932 -9.15154 -4.255149 2.0639672 -1.8520026 2.3429613 4.53702 -6.859399 0.8752162 8.216861 4.8285275 -0.26216942 3.188272 0.34749585 -10.192745 4.041697 -2.9514315 -5.7415576 -1.026141 -5.734867 1.1675413 0.5406685 -0.16529751 6.659742 -1.3245496 -2.6149054 0.060570776 -2.0625672 3.5222058 3.571957 0.8894747 2.356989 0.7834647 1.7612677 -0.74541056 -1.4066641 -3.4144652 2.9391625 1.8165298 -4.5586557 0.25744486 -4.2334313 6.286074 -2.8602111 -0.4113097 6.257219 6.1074224 0.16031533 3.4641526 2.432786 -0.57821363 1.4767693 -6.3261414 -3.3871992 -2.9797678 -0.17510805 -2.237568 -0.8757378 -2.5794363 1.3540984 -1.1848044 -0.4631936 1.5021311 2.3368394 -2.3717945 2.665351 2.0824418 1.3890927 0.115073815 1.9078054 -0.3835699 -4.4790707 -7.1089864 8.132377 7.096434 5.1466613 1.8177879 -3.888674 0.60826117 -0.6148666 -0.18029097 -1.7065543 1.7580674 -3.0398793 8.150064 -3.7732668 -0.36369503 -5.9042163 -1.4034418 0.58062977 -0.10591073 0.16070387 1.8679806 0.7331829 -5.408023 -0.7958565 -0.19059452 -5.7784123 -7.927955 -1.5671242 7.4410195 2.2528977 -1.0695014 -3.3734279 1.697547 0.11278388 -4.144095 -2.4415867 -1.8167301 -2.2079816 8.003501 -4.7488422 3.0321755 -0.7574421 2.3212836 6.0139256 2.328771 -0.1357796 -5.3798404 -2.801039 7.864453 -7.0657682 4.5930853 6.193993 -2.7414322 2.5440366 3.1058223 1.4936041 -6.983974 0.9705028 9.306836 4.9361367 -0.5964749 -3.3891263 2.7184129 6.3990736 -2.0910356 -1.0031195 0.0081053 4.4049835 10.474748 -5.3204594 -1.5953591 1.5699613 -7.4495916 1.0134151 8.884445 -3.4262075 -12.192741 2.4035044 -2.5181355 0.8160343 6.727631 0.14560804 -0.050141845 -7.7955203 -2.693628 0.25191367 -2.3005736 -2.5194588 6.2102184 -1.9366175 12.123438 3.8851562 -4.271905 -6.129951 -0.6461339 1.6522535 7.111562 -1.5972154 1.4402548 -2.5376756 4.222711 0.990642 -3.8983827 3.8551743 3.5017362 -0.713966 -8.85071 -3.2481353 3.1131883 -1.2568105 -4.517185 0.43085772 -0.41361374 0.41932976 4.594224 -1.7444712 0.69788104 0.9028523 -5.832993 -0.84168816 4.8861394 -1.4866219 -1.13323 -0.3557549 2.1204844 -9.8019285 1.7974111 4.0309143 2.2327843 -0.3781153 -1.0391974 -2.600134 5.631169 2.6277027 0.081985846 5.726932 1.0481033 -1.2906475 2.757476 2.8974578 -1.0803583 2.7791798 -0.7667896 -4.506659 2.1712806 -9.178899 -5.521954 -0.87204903 -5.975611 -2.0321162 4.40738 -2.4142475 1.0014064 -2.9567912 4.23199 8.106246 3.669094 -1.2897058 -3.9135213 -0.25955993 -2.2189019 0.9325584 -0.5387698 -3.725276 -1.3174134 -5.5418587 -5.0770106 0.8224873 1.263808 -3.115811 2.6675208 -0.85380137 -3.0271926 0.3798954 2.606531 7.455575 0.09186116 2.0718205 -2.820193 0.54611063 3.4131222 -5.4944177 -1.1942201 -4.0382013 -1.9827526 -4.7019935 -4.50265 2.3646648 -7.443506 -1.1199441 0.10356957 1.3822086 0.84398234 4.0192327 2.619721 -2.3956728 -0.6814564 8.127823 9.219476 -1.5252501 3.5220752 4.430966 1.7550179 0.75693494 -8.270031 -7.010169 -3.6671085 7.047655 4.973233 -5.112553 1.6477369 -0.8937624 7.823953 1.7557832 -0.12593444 -0.23210378 7.930393 -1.1308185 1.7498424 -6.1727085 3.9873924 -3.1387124 1.9081686 4.815687	2,4',7-trihydroxyisoflavanone is a hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 2, 7 and 4'. It is a hydroxyisoflavanone and a lactol.
160853	-1.7448484 3.3885288 -2.2446818 -2.324245 0.4274136 -4.072242 -5.9370213 2.4982038 -1.3048053 1.5799748 5.8341517 -7.179381 0.5989109 11.106409 3.208083 -2.54795 2.4325278 1.0190161 -7.4597774 4.1958323 -3.0258446 -0.58088857 -0.7653905 -3.832158 -0.9986032 -0.99471885 -1.5028913 5.9043803 -2.2144718 -3.857414 1.0073471 0.03462255 2.335136 3.661987 0.81392443 3.5317101 1.7402161 1.016502 0.7160941 -1.9805485 0.83320165 3.6810157 -0.054315 -4.36467 -0.27854905 -2.4297245 6.8391886 -3.4289227 2.4616525 2.1895194 4.3476653 -2.072904 2.176547 3.2639642 -1.7569414 -1.1465044 -2.3486297 -4.5384216 -4.462116 -1.02238 -1.5075191 -0.88471496 -1.5019375 1.6978147 -1.8024709 -0.97384787 -1.3572414 1.1334554 -1.2656505 2.6762607 0.49845245 -0.11445723 -2.0145926 -0.5603651 -2.1526787 -0.43225637 -4.9468627 6.3352094 5.887741 6.372584 1.2973487 -2.833251 1.0035009 1.1676462 -1.5344012 0.8251079 1.1029522 -1.670379 6.4419003 -3.854168 -3.6091616 -4.686461 1.3088355 -0.3172899 1.5956802 2.5531995 0.424938 0.5586671 -2.3928142 1.0860164 -3.0941906 -5.123971 -4.5417323 -0.70702195 2.5191245 1.0950629 1.9905586 -4.4824114 -0.20487526 3.1921892 -1.474666 -2.8011742 -4.8797297 -3.482383 6.768607 -2.899244 3.231503 1.6088996 2.2127295 4.3185077 2.7602625 -1.084713 -3.476788 0.23473777 6.6695304 -4.87615 6.3139305 3.7459927 -0.3976699 2.5848413 3.5959988 1.3630918 -7.6778584 1.1011821 6.92364 3.00878 -0.9740233 -1.93064 2.2528849 6.50826 -2.9556525 -0.750309 -2.284242 2.28393 6.8972774 -4.571175 -2.2440786 1.9619429 -5.003131 1.7869955 6.6918626 -2.8900473 -11.228092 1.8022127 -1.4573549 -0.73724157 2.9411733 1.5676352 1.7135339 -7.1383142 -1.1502852 -0.78161716 -5.5898843 -2.397609 4.9111266 -4.40153 7.716081 4.348731 -2.0672526 -1.4745263 0.8114397 -1.5880328 5.6304297 -0.45722058 2.3798637 -3.1072612 2.5361645 1.1801639 -2.4024785 1.537924 5.4269924 -0.5635024 -2.4717357 -2.3916261 3.8444502 -2.6841857 -5.816863 4.133607 -2.0324733 -0.0049743094 6.5258846 -2.77527 -0.787972 -1.805555 -2.8592908 -2.3906188 0.089430995 -2.8400111 -0.6265221 -0.45877787 3.777598 -5.629692 0.5576297 1.1572889 -0.06611863 3.3866866 0.5414274 -2.4103017 6.01471 1.9431311 -1.1342794 5.9990125 2.378398 4.600603 3.6502247 2.8020976 -0.23922771 4.6854544 -2.023415 -2.2639856 2.4837463 -10.48975 -5.3674984 -3.2435298 -6.300033 0.3089915 6.113036 -3.735545 1.7707254 -4.1854267 1.5104027 7.7361736 1.3145447 -3.5566275 -1.3990355 -0.020144613 -1.2641499 0.53589594 1.6963086 -0.39980802 1.1582279 -5.2441535 -3.812671 -0.53952754 -0.46221033 -1.6977353 4.2593813 0.67147034 -3.4176748 0.76810443 1.4311101 4.0868793 5.7862477 -1.3687475 -3.377847 0.34091875 1.3665036 -2.9934528 0.72487664 -6.027578 -0.73277175 -2.320657 -6.4043655 4.0506496 -5.5321383 0.8401226 -2.6856773 0.86930907 -0.14286783 4.196211 2.1931927 -2.2562854 1.1249499 6.4748144 8.946501 -4.223485 4.0506587 3.194915 -0.0011802316 -1.3960004 -5.1388955 -5.1303663 -4.389459 6.416028 2.838868 -2.4305665 3.1091866 -0.8472556 2.7884855 -0.73778075 0.55396664 1.2602808 6.323082 -4.084693 0.8267161 -4.0386906 -0.3955995 1.9751354 -0.28168333 3.3789747	N(2)-methylharmine is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a methoxy group at position 7 and methyl groups at positions 1 and 2. It is a semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is a member of beta-carbolines, an aromatic ether and a semisynthetic derivative. It derives from a harmine.
50899863	-3.4731853 3.1922457 -3.8515863 -1.079812 0.021649636 -9.80889 -8.970979 2.2130458 -1.1482143 1.8741194 7.218451 -9.414651 -1.3114581 10.06872 4.2605715 0.6303467 3.8819528 2.0588086 -12.866614 6.674681 -2.793233 -8.247076 -6.7864685 -5.49624 -2.0183635 -0.71677685 -3.9013333 12.225366 0.86301696 -3.546102 5.7878304 -6.9779525 5.594378 4.739163 2.622439 4.733125 0.37214863 4.60157 -3.3530865 -3.7997491 -7.6070666 4.3806877 3.1900213 -2.1526167 2.0678582 -8.199355 9.784554 -5.8497615 -1.4336798 6.464973 9.166159 -2.981155 7.189122 3.99823 -0.11516796 1.5134063 -7.3024106 -1.4620186 -3.7494042 0.20167461 0.6129262 -5.2797284 -4.299474 6.704969 -0.6659054 -0.7772416 5.904489 1.6235038 1.2207794 1.0091773 0.08621773 -0.55150735 1.3686548 0.9533503 -0.31041634 -2.2524164 -9.6411085 14.663764 8.806945 4.835935 -0.5010695 -4.605906 4.411743 2.1597126 0.21847615 -5.8198147 3.6455362 -6.3680286 15.209679 -4.3516035 -2.8198535 -6.2044888 -2.659298 -1.0386472 -5.480687 2.3458622 0.3183335 0.2325856 -5.290994 -2.204286 0.9924678 -8.905179 -10.516157 -7.387787 9.213 4.2434587 -2.2210934 -4.878268 2.7575784 3.6530492 -3.2021964 -3.0688868 -3.148849 -0.023362309 12.272704 -5.5539765 -1.6554976 2.1864312 6.390479 6.2920995 1.9816258 0.79152423 -4.7671404 -0.40627545 9.8112755 -12.254748 8.684886 11.227305 -3.7244453 2.6430686 2.2147887 3.4798112 -10.33829 2.2824402 11.995104 6.773798 1.6462134 -3.6264405 3.588587 6.9187255 -0.071826965 -0.7794595 0.6194666 5.989459 7.20791 -6.5293374 0.050647363 0.6371264 -9.544973 -2.0558739 4.5830846 -2.8798559 -12.350299 1.8779286 0.6404791 0.85026246 8.617398 -2.6528811 0.78157353 -8.143358 -5.9888906 -0.76576144 -1.5666176 -5.1878524 5.862825 -3.7532623 13.150733 4.9997888 -3.8374689 -7.5894027 -1.0272704 3.087154 8.455657 -1.686245 -1.870862 -1.8625383 4.8294125 4.7943707 -4.980864 3.7481928 0.6880467 1.0358225 -11.780783 -2.8470938 4.1970463 1.8367096 -3.5225706 1.286586 2.7840183 2.4657226 7.324473 -3.9365287 0.22041433 1.5529015 -5.428075 -1.6628314 8.505491 0.4083304 0.01621858 0.5739462 0.9614701 -5.7909713 2.1211414 6.875525 4.157217 0.56263816 0.25091556 -2.4709418 3.8793085 3.3382146 2.6487126 1.6808872 2.7947135 -4.669287 5.2812247 5.490343 0.06199938 0.57601357 -5.9073367 -2.3234813 7.0936556 -9.257614 -9.95508 -4.416617 -6.428639 -3.6072404 4.537745 -2.143486 0.33006403 -2.465548 4.3232765 6.1306562 6.100797 -0.020081371 0.07499229 1.7012522 -3.885549 4.734099 -4.0956097 -3.8140388 -0.66313815 -10.698992 -9.70256 2.451001 2.16155 -4.8639426 4.9083395 2.516464 -10.124463 -1.547021 6.8716755 9.178151 5.6082907 4.1682463 -7.216543 0.86352515 5.7617474 -5.9269876 -2.1463125 -7.526941 -2.757727 -6.645541 -3.6262937 3.7628784 -10.3188925 -1.6054044 -4.7372026 1.316755 3.0396316 5.96275 1.452391 -6.4691415 0.12543008 7.632204 14.613512 -6.126486 1.9719808 4.747439 -3.544049 -0.12751496 -14.840477 -5.5021214 -5.4467196 11.897326 5.7889338 -6.3033156 -0.87642 -2.1390789 8.850337 0.018020801 2.007484 0.4176749 10.251244 -4.4649854 3.39903 -10.328026 0.5150443 -5.169509 0.7214953 8.626981	(-)-sanguinolignan B is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles.
51221	-2.1722157 4.7287426 -2.224653 -6.2948537 -2.2516298 -8.96976 -3.6865795 2.5224564 0.7938738 0.9391254 8.179861 -9.689745 0.71313125 10.429232 5.4358945 -0.6338028 5.9579887 2.3455615 -14.361664 3.526236 -2.6818974 -9.057977 0.8766672 -7.2276 1.4332969 -1.8102207 0.5780534 10.812203 -3.3836188 -4.660671 -0.648431 -2.3063626 2.0575538 5.0683513 3.311635 5.5307965 -1.5768648 4.340858 1.1990733 -2.1494184 -0.59483516 -0.11471304 -1.1043084 -10.394008 0.4123702 -1.9914496 7.080289 -1.6369526 2.456619 10.078459 7.694046 0.10112341 3.2586193 5.9100876 -1.191046 1.9901676 -6.392203 -4.011575 -2.178091 -2.8623059 -5.0682273 -3.4998286 -0.8922523 3.3554082 -3.1789482 0.020290613 4.503141 3.1773918 -2.733445 8.063571 5.407106 0.57559425 -2.0798693 0.27090043 -4.3633184 -6.193709 -9.207107 12.743879 10.277229 10.350112 -2.6941 -5.1269894 -1.0493995 2.1559556 1.9606946 -1.6626143 1.129509 -2.341054 13.826306 -4.1710377 -1.2856156 -5.2076716 -1.9638803 0.52844715 1.0983908 3.2539172 3.3354797 1.0165198 -4.597227 1.23824 2.1770556 -7.5206213 -10.554203 -3.8506346 4.6020303 -0.14685069 -2.508781 -1.9644268 1.3523707 -0.52023566 -5.783265 -3.951659 -3.8721778 -0.45841765 8.589258 -4.05836 -0.039289534 -1.423931 3.7021174 9.950975 6.542651 0.8569636 -7.897039 -2.8305442 7.785512 -8.471957 8.394322 8.085869 -4.3027625 3.5678105 5.3993497 0.27675506 -10.898083 0.27035722 14.100588 6.96174 -1.2688067 -1.9980135 10.190527 9.700992 -7.22507 -2.231381 -4.43916 6.2026677 11.833806 -11.173509 -4.4638524 2.471454 -8.70677 1.8411125 9.658466 -2.4568121 -18.838976 4.7541666 -2.344433 2.73639 9.88586 4.135984 0.41509423 -8.027571 -5.180879 1.8694607 -3.1825414 -4.8591757 7.9580064 -5.3645196 14.073804 5.589751 -4.045501 -3.7489033 0.33496535 4.46571 6.31861 -2.8020475 -1.0457298 -2.4392579 8.24321 4.2781725 -5.3518 1.6393414 3.7198427 -3.3079007 -11.0999975 -3.6258266 3.322166 -2.4098022 -6.391721 7.105082 0.26581404 2.651484 4.5183773 5.341238 1.7849027 0.19991063 -8.082149 -1.7040191 6.319828 -2.1170077 -1.0120504 -0.84124655 0.30746895 -9.443332 3.6737947 5.773409 -0.41308618 -0.77311707 -1.2846005 -3.3215494 5.351985 2.0974276 -0.49987036 8.151043 0.016740624 -1.462592 3.1797483 0.8655676 -1.3985584 4.6558905 2.6767154 -2.3629322 1.0308858 -5.580974 -5.0009303 1.7113893 -9.619465 -1.8536483 5.430399 -2.1138449 0.992571 -5.029903 5.878471 9.459303 2.3011365 -3.9311497 -2.5909739 0.13488208 0.08794242 0.57733846 -0.14203444 -4.906492 -0.18367398 -6.6626425 -6.057644 -1.1293108 4.2563205 -3.461518 3.0029514 -0.85385114 -2.2265017 0.84950083 4.2403164 7.0524564 3.136564 1.0762162 -2.1345618 -3.2506607 3.663674 -7.5138593 1.6885707 -4.7920732 1.2512724 -9.624887 -5.2881002 2.5853784 -4.514117 1.7517682 2.763291 2.050256 1.9239336 2.0908837 2.5250652 -2.4051769 0.420437 12.802303 11.394982 1.7345074 3.8512032 1.9419377 2.957137 -2.1894963 -11.975438 -6.475953 -5.52446 5.4904137 10.1465845 -6.8806753 2.4743943 -0.83504677 10.2318735 3.1878374 2.1139977 1.6637468 9.343848 -3.3149858 2.9028804 -9.632989 4.5566697 -2.541287 4.2661705 6.7692533	Versiconol acetate is an acetate ester that is the O-acetyl derivative of versiconol. An intermediate in the biosynthesis of aflatoxin. It has a role as an Aspergillus metabolite. It is a polyphenol, an acetate ester and a tetrahydroxyanthraquinone. It is a conjugate acid of a versiconol acetate(1-).
3086441	2.4291887 3.9828675 2.2224216 -8.489406 2.7763045 -5.1070333 -2.4235287 6.662324 -6.2357826 3.5412467 5.6274633 -10.528361 -0.18093315 -3.951723 -2.4506493 -3.944601 -3.1783016 5.788089 -9.975721 -0.9052243 -6.7047644 -4.1999784 0.21100602 -15.3019 -2.2430885 9.075589 0.56674564 8.328521 -6.2716208 -5.0894985 2.0922785 -5.6192794 -1.6215297 6.144909 7.4134345 6.8770337 -6.766874 16.29228 -3.4970412 7.7647834 -3.000245 -11.029208 -0.902434 -2.0051644 -10.670281 -0.43929452 -3.7276602 4.4958916 -0.3441751 8.842043 7.143973 4.495396 6.2645516 5.6155477 4.9796233 -8.764717 2.761199 -0.86224335 1.0977151 -3.755905 -2.4702373 -13.14464 2.2894442 14.445671 8.172643 0.14637265 -1.2261821 -1.960247 2.3458278 -2.0267627 -1.1170086 -2.760694 -4.109132 7.3985033 -2.5371976 0.7664775 0.21353908 6.9711843 1.2545081 1.0748872 -8.470085 -1.800906 1.3011596 7.538477 2.8146467 -0.8323852 5.54317 3.6917858 14.529878 -6.0693645 3.2225423 7.3864565 5.6952686 -2.3405263 1.8588878 -0.9372579 0.53607154 0.18730327 5.9053645 9.403997 6.612963 5.989417 -5.934399 -1.043332 -9.23064 6.383929 1.5528178 4.358649 4.22615 9.984188 -5.356847 6.981189 -8.377642 -2.2658377 2.5271826 -2.2196968 -2.1422036 4.7388053 7.0771914 10.837779 12.8765135 5.750677 -9.522178 -0.6301006 3.3801897 -15.035579 6.874166 11.73194 0.9372543 5.8863764 12.880627 -7.918949 -4.342645 4.713224 7.61379 -3.4429872 5.4821215 3.726277 15.206157 -2.0574105 -9.280995 1.5387739 0.8581259 5.704508 12.931599 -16.625141 -6.051735 12.461475 -9.040891 2.330042 4.114246 -0.26563632 -7.3992906 3.892676 -6.592203 4.4830065 7.158179 12.072542 16.116537 0.0748398 -9.80492 1.9470065 -6.6700416 -8.440864 8.9788 2.3782508 7.1868405 9.725664 -4.439895 8.813182 4.5025764 10.228383 -1.6862934 0.05737771 -3.4507957 -0.70279074 15.40538 6.255453 -14.867979 -15.816443 0.65098876 1.5101345 -5.5940995 1.7288057 8.304825 5.239839 -1.6133913 0.718904 6.947174 10.636751 2.3932476 14.248289 -4.9171953 0.034423128 -0.80910397 2.2287405 0.36579663 7.905019 6.079205 1.9713371 -6.9942203 -1.2036154 4.090589 4.0667863 2.8439627 -10.099931 0.21811888 -0.20362264 -0.3268054 0.8966522 -4.283631 -1.0038083 5.837029 -10.419193 -0.9370548 -1.1410019 -8.578336 -1.3927283 9.78791 -5.6568193 -4.139765 6.1066384 -4.590508 5.685798 -20.984106 1.8847644 -6.0128894 0.68333894 -7.52428 9.23721 -0.52684087 2.2443793 -6.165864 -4.84767 0.983878 -0.2645271 12.566474 1.2725718 -5.2772326 1.5912659 -1.4235481 -4.6709 4.5061884 -3.1178637 5.494229 5.1298947 2.4551663 -3.5734947 -4.7048554 8.609337 6.626577 -0.99622625 -1.4065583 3.0936108 1.4678638 -4.241152 6.408327 -9.181852 -8.32988 -4.01194 0.9530886 -6.4269495 0.10013533 -4.7979045 6.633936 -0.31307375 1.0719454 -8.494885 9.081276 -3.5370314 -5.5003495 -4.881889 -0.21107343 1.9926891 1.4797812 13.082979 -5.0460153 -5.6300716 8.7653475 -5.065676 -6.132235 -1.8922007 -3.3787994 -3.1534338 10.4045105 3.815712 1.4332055 0.16181654 7.4354177 6.4403896 8.516521 2.6878347 7.2194457 -0.50052816 3.6019375 -10.023268 6.3995867 -0.89892733 5.080512 6.4876986	1,2-tetracosanediol is a glycol that is tetracosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a tetracosane.
1038	0.14109792 0.1900791 0.06657653 0.035654116 -0.14487976 -0.35580537 -0.23076773 -0.15306805 -0.03356518 -0.016302502 0.5364467 -0.42577088 -0.17522705 0.14239627 0.08904841 0.003479809 -0.13917269 0.035624392 -0.045189288 0.062463567 -0.28455177 0.114437364 0.14207545 -0.024268081 0.018610524 0.18692839 -0.099267535 -0.024958907 0.06646575 -0.06533264 -0.041113663 -0.2741734 0.20285806 0.103794806 0.12722753 0.01887321 -0.027787723 -0.05038096 0.024561053 0.3760004 -0.25985074 -0.14645657 -0.18609528 0.0054531964 0.21246757 0.3421825 0.26868397 -0.28274077 -0.20800328 -0.16784936 0.19753994 0.032891437 0.14765842 0.15487301 0.103647955 0.09002741 0.11266643 0.1046907 -0.4442436 -0.028713362 0.12516679 -0.095129386 -0.033780206 -0.1099961 -0.21228425 -0.14572152 0.095555805 0.38463044 -0.29293272 -0.14556521 0.21886535 -0.07449199 -0.19624715 -0.20394082 -0.27083546 -0.11983203 -0.034182064 -0.057569284 0.23106238 0.27078342 0.0067237867 -0.21041583 -0.43884173 0.08198215 -0.101554975 -0.17143226 -0.43227866 0.30080065 -0.006578839 0.29823312 -0.17200005 -0.37608397 -0.08072385 0.13213588 -0.037412122 0.3107988 -0.0072918683 -0.056604728 -0.20431146 0.067660965 0.16035257 -0.23958558 -0.19844857 0.12622179 -0.19655421 -0.19929768 -0.041602 0.23382908 0.004382367 -0.058960363 -0.0804109 0.0351778 0.14879349 -0.093746774 0.36533216 -0.061465923 0.05046286 -0.01827969 6.0051963e-05 0.17809814 0.37066934 -0.28441972 -0.19984151 -0.047737185 -0.02796736 0.23693514 0.25871155 0.10972773 -0.20808649 -0.26592407 -0.175921 0.046798885 -0.079333395 -0.070230156 0.07033242 0.020450749 0.15823513 -0.14006764 -0.0052670576 -0.04100767 0.027104413 -0.19369954 0.14488964 0.06581471 0.18951632 0.07277103 -0.1391043 0.20200343 0.34139365 -0.11009807 0.059059247 0.083766475 -0.20458657 -0.1619562 0.13994275 0.0829237 0.2501069 -0.16723257 -0.18434718 0.15314 0.021463806 -0.02204327 -0.23780723 0.007721103 0.11772721 -0.3345418 0.36507264 0.23099147 -0.03667154 -0.007177 -0.11238084 -0.09058163 0.10127165 -0.005873833 0.28705865 0.13030827 0.057607844 0.032801565 -0.02487572 -0.14220652 0.1545643 -0.16392939 -0.10446653 -0.23800561 0.04023849 -0.1350202 -0.1833197 0.020508641 0.13102318 -0.05080185 0.4042771 0.15687093 -0.034010876 0.060124192 -0.21324375 0.08922754 0.06983779 -0.26965958 -0.09487215 -0.16452374 0.14852147 -0.078258425 0.11470417 0.20542608 0.048960038 0.06891908 0.06819004 -0.02124359 0.28206897 -0.00048669655 -0.18360934 0.14143239 -0.014111915 0.3487506 0.21973589 -0.064262845 0.012925321 0.001079292 -0.17400426 0.025267536 0.19749224 -0.41829276 -0.26629344 -0.23601136 0.0637204 -0.033990543 0.05766179 -0.36907578 0.15087532 0.0948676 -0.01622434 0.3163325 -0.10298835 0.27001733 -0.024788287 -0.122046724 0.027004782 0.14060675 0.0003538611 0.19830658 0.06478434 -0.397353 -0.22034773 0.13680702 0.14242715 0.14876233 0.25858 0.22352259 -0.22653006 -0.04917727 0.12038421 0.17527445 0.2427288 0.14503777 -0.15011783 -0.15283044 -0.15108427 0.04422861 0.18548748 -0.11420426 0.20626538 0.008119168 0.12449745 0.1381207 -0.039135236 0.039999943 0.09878769 0.069294654 0.26986945 0.16631095 0.39809826 -0.023873506 0.18027763 0.3630934 0.27832186 0.14038566 0.33695728 0.01741789 -0.11546099 0.09271387 0.121944465 -0.13602966 -0.042660803 -0.030850274 0.15819259 0.07362783 0.0022452534 -0.03588963 -0.18499997 -0.087042406 0.42665634 -0.0012340236 -0.100735314 -0.4789718 0.050433323 0.06503201 -0.49699846 0.08975877 0.47073385 -0.26832104	Hydron is the general name for the hydrogen nucleus, to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes). It is a member of atomic nucleus, a monoatomic hydrogen, a monoatomic monocation and a monovalent inorganic cation.
134692079	-0.5038569 2.6718237 2.315715 -7.08953 0.08419073 -8.301383 -0.7641866 3.4974358 -3.4935496 2.507713 4.540372 -5.592105 1.0571436 -4.0863657 -1.358922 -4.4156723 -1.5945015 -0.68056846 -5.841185 3.558037 -7.80693 -6.7876434 -5.244132 -8.424905 -1.7966627 4.9847436 5.1161256 3.6327085 -3.626142 -7.9603987 -2.157629 -5.6310153 0.27205017 7.347821 3.3610466 4.3806458 -2.0469165 6.265104 2.0843863 9.617951 -3.004325 -3.4878454 -0.09182912 1.704065 -8.029657 1.1508847 1.1165203 1.7538701 -3.6171784 5.3197217 6.9643545 1.1758912 3.0119007 5.425023 5.546985 -1.3560758 4.5779715 0.8255111 -1.2558111 -1.5878398 -0.20347509 -3.8252354 4.876154 4.616868 -4.8492236 2.774909 2.9093277 0.889916 0.58377886 0.28468376 2.0534027 4.8373146 -6.087277 0.07073829 -4.5029593 -0.87980664 -5.0021243 -2.827378 -0.5296423 3.981032 -6.9505816 -4.747879 -2.6631563 4.715772 3.9326663 -3.8413146 -0.820679 5.429766 1.4308101 1.9016476 -0.94621164 3.2385564 -0.14467265 4.7494016 -2.1355097 0.6513963 0.93384206 -2.2347806 -2.7931497 0.80865675 2.1368647 2.835216 -3.877222 -3.2286966 -1.3617499 -2.0666897 -2.2708519 -0.9291946 -1.0475864 6.0690036 -4.7585254 -3.412337 -5.2073417 1.2799729 1.0106672 -2.332197 1.5360007 2.782199 2.8896868 4.289096 4.069813 -0.3190991 -3.6585593 -2.372968 2.6551945 -5.957996 8.705304 7.7652965 -1.1989238 2.4124603 7.7995296 0.91000986 -4.9094887 5.6366735 3.9289498 -1.3120246 -1.1480986 -1.0180979 11.89717 0.32929033 -0.8912376 -2.2227306 3.2175398 8.208609 8.402415 -7.6774845 -0.17714006 5.2817855 -4.797456 1.2272851 0.8716912 0.7209698 -5.152 0.9293982 0.2037403 -1.0312564 5.800299 4.0948133 6.500116 -2.3816695 -10.743841 1.9697313 -2.6696517 -6.0883727 2.2703464 -7.7941713 8.029856 4.255514 -6.5626435 2.6028874 -1.6608509 3.7597783 1.145319 0.53816605 0.64823127 -2.7911966 10.505796 7.0661016 -6.505107 -10.461415 6.941879 -0.90540576 -4.173624 3.882634 4.6669254 2.3702745 -4.626929 0.20825842 3.395204 5.8075337 7.2798176 7.752988 0.7438656 -4.135184 -5.191609 1.4949818 1.9485861 3.0185924 3.2125366 -2.1083972 -6.3746767 -2.2122695 2.1512277 5.6368585 -2.7340071 -2.712849 4.260799 2.7718358 3.9236798 3.841611 -0.5833098 0.70323443 0.47094566 -1.8340226 4.300123 2.4516563 -8.133604 -1.5430568 3.5334613 0.8639417 0.49501252 5.6806154 -4.1132016 3.5446887 -9.163381 0.47923705 -1.0915728 2.3829634 -6.252843 4.271946 -0.4043291 2.6805685 -7.554293 -3.985541 3.378544 1.4881763 4.7448997 -0.6077447 -0.6457774 1.6140525 5.034751 1.1182258 -0.85817015 -2.2550135 2.2033317 -4.682269 0.5087327 -0.14958106 -5.5193744 3.2550058 7.6961913 2.5628307 -0.7519775 3.5227 -2.801067 -0.5956696 7.970758 -5.5866485 1.7354139 -2.0260642 3.1167083 -5.967558 -1.4632075 -1.5904794 1.481664 2.0059192 4.7581744 2.4795744 8.942589 -3.21898 -2.2739434 0.94182414 5.888206 6.5372 7.1820726 -1.3938087 -0.32945698 0.01227878 -3.4416077 -2.8082125 -4.7610497 0.36862028 -1.7542508 0.607526 6.5711 0.69479907 0.1506666 1.2860477 4.9063683 -1.0375541 12.785005 -0.15447205 4.8217916 -3.3907242 -1.2880698 -6.1434793 0.6343293 0.76917785 7.380532 2.0374758	S-methylglutathione zwitterion is a zwitterion resulting from the transfer of a proton for the carboxy group to the amino group of the L-gamma-glutamyl residue of S-methylglutathione. It is a conjugate acid of a S-methyl glutathione(1-). It is a tautomer of a S-methylglutathione.
118716598	-0.9497744 5.9393106 -3.808143 -1.5194455 -2.8093004 -7.504449 -6.623742 1.1547451 0.8538829 2.1158557 6.7695327 -5.8890395 0.026547976 9.574002 5.1207957 -2.705023 7.9343224 0.60217005 -13.278253 4.582098 -4.0709047 -8.087855 -2.4839315 -1.4672151 -1.4847208 -1.0111766 -3.101149 10.41869 -0.35593593 -6.732856 -1.7810994 -3.7442951 5.419347 6.167972 4.243223 3.6298792 1.6761748 2.9660306 0.013074733 -1.3727734 -3.9693081 2.5108507 7.560596 -6.9551153 -1.5165094 -5.2190876 6.453549 -4.368918 -2.5371723 2.2844093 7.6609983 -1.7349662 5.6009326 4.0003557 -1.2788057 5.944516 -7.4579635 -2.6982946 -4.36918 -1.0672355 3.628648 -1.2050362 -4.0305433 5.3199697 -3.2455919 0.55401874 2.869547 4.927978 -0.87462986 1.7984235 -1.5144112 2.0315635 -1.7514191 0.09105688 1.2664249 -2.9205644 -3.927088 11.176792 7.6367817 8.974663 1.6474009 -3.6413631 2.12186 3.953588 -0.9391043 -4.329458 1.9733535 -4.9448543 11.285084 -4.2740555 1.565633 -6.27113 -2.47646 0.46151444 -1.4733814 4.340111 0.62285984 1.8208399 -8.423374 -0.7780913 -1.7292533 -7.675544 -8.788704 -1.5736563 8.427389 3.4296799 0.09615019 -7.334419 -0.3585873 3.8339047 -5.251823 -1.1373677 0.17784294 -3.05041 9.227556 -2.7488308 1.7834859 -2.0072846 3.8584125 8.494706 1.0708334 -1.4430828 -6.680521 -1.2492884 9.423949 -9.557014 7.013617 5.554107 -2.3485975 4.7439737 3.6700938 1.038183 -10.00491 4.010459 12.706888 5.7149377 0.879902 -2.8656344 3.0586944 8.9491825 -1.2031451 -1.1845412 -0.62714255 4.638615 8.502648 -5.2743206 -5.587246 2.9706707 -6.415682 -2.6741464 5.7543745 -4.406261 -12.868041 3.2269492 -0.83377516 -0.47571874 5.143591 -0.005863309 -0.7105652 -7.6550937 -0.806545 0.4621419 -5.0577326 -3.540044 1.9581698 -3.2251778 14.444532 4.142441 -6.8435326 -6.293525 -1.988767 2.3843331 6.0206776 -3.0433307 0.7117841 -4.1601114 2.4247599 0.3303362 -4.0059137 4.0023327 2.9892435 0.78546286 -9.723793 -2.6757557 3.8396063 1.2193906 -9.901548 5.5731907 -0.3686145 0.8288615 8.705903 -0.6586413 0.85303533 -2.1117256 -2.3180108 -1.6213623 9.097837 -2.3919966 -1.0752857 0.117217265 2.3956876 -9.273603 2.0625932 6.6567297 3.1539116 2.5946612 2.9033952 -5.613155 5.5939198 3.6827953 -1.5517261 6.7215047 0.4302771 -3.2537444 6.540051 1.3671802 -2.922114 2.3766909 -2.6485798 0.2976022 5.929984 -11.7827015 -5.254767 -2.5138621 -4.696666 -4.1304526 4.964843 -4.2707467 4.2537494 -1.8547612 4.7704 8.323538 6.71764 -1.2398877 -2.1556861 -0.10748757 -0.63463587 1.8161515 -2.741724 -4.757188 -2.5725136 -7.7576284 -9.183407 2.8880217 -3.5403333 -4.4570465 5.0230985 0.7642431 -7.453434 -3.0480475 3.573898 6.3062468 2.4350176 0.10078789 -4.095727 2.989966 5.113647 -2.7710474 1.3069675 -6.478029 -4.068427 -3.119122 -5.245306 4.972876 -7.3669605 -4.563666 -1.1289815 0.16082743 1.9458406 2.9109697 4.1465297 -4.443245 -1.1400685 12.318446 11.535816 -3.0681376 3.5899224 8.2135935 -1.996695 -3.6507924 -12.276598 -7.9818673 -5.13639 9.250448 3.3340497 -5.49923 -3.5268946 0.36075318 8.577211 2.0350473 1.904767 0.60946745 11.537216 -1.0095497 1.9796362 -6.810019 5.0163097 -1.0978814 2.2489238 6.8277073	Palmarumycin C8 is an organic molecular entity and a member of naphthalenes. It has a role as an antifungal agent and a fungal metabolite.
445375	0.45094907 3.744079 0.4597909 -1.6176102 0.92472464 -3.5374095 0.97756886 2.9203687 -0.4731181 1.9931046 2.6914084 -2.1164055 -0.060715288 -0.096610695 -0.07849411 -1.1882441 0.7343426 -0.14839576 -4.487547 3.6681035 -3.1051714 -3.636563 -2.9444978 -2.1765747 -1.9685216 1.5213579 1.3426962 1.3583125 -1.4434212 -2.1876194 -0.9511663 -0.29519105 1.2335021 2.4710386 2.2671082 2.1943116 0.5852111 2.7030091 0.43733644 1.7843796 -2.3691971 0.3121687 -1.524848 -0.21361512 -3.4481869 1.673465 1.4984672 -0.41218513 -1.1432583 0.7843684 2.8603203 0.18042773 1.0933962 1.6218398 2.746296 -0.5320606 0.63614464 0.32165447 -1.8179985 -1.7561295 0.5865867 -1.1363784 3.2652936 2.3102818 -1.3644073 1.4914675 0.33814922 0.45808774 0.62421924 0.52330005 0.83648974 1.8466152 -4.242984 1.555124 -0.5390406 -0.42587197 -2.593417 0.40378255 0.4452609 1.3439798 -1.5584956 -2.4124315 -1.7158722 0.7521713 0.21036437 -1.2981387 1.2229816 1.4807695 2.22986 -0.114337035 -0.83534527 -0.059125632 0.56749624 1.8303053 -0.8593437 0.33827478 2.8056948 -1.3653028 0.62351966 0.19676238 2.44226 1.9751599 -2.7114813 -1.1316017 -0.729012 -1.5269774 -0.6629565 0.06938438 1.0488733 2.9957397 -3.304847 -1.3009268 -1.223304 0.38306054 1.6262376 -1.0940336 -0.23864983 0.6022426 0.24979019 1.733682 1.9958727 -0.10359265 -4.3732452 -0.49911514 0.7755588 -1.842609 4.0321083 3.1038167 -0.7762215 2.4520872 2.140133 1.0981754 -2.8464766 2.9781098 3.6138902 -0.60110766 1.5862117 -1.0422933 5.175544 1.4534854 0.25119838 -0.17609365 0.45441383 2.4140675 4.470221 -4.108672 -1.0018481 4.23848 -2.694031 1.1701303 3.0498056 0.09204442 -3.3142378 -0.0027240217 -0.8932011 1.2757096 4.1437497 2.5404518 3.3557215 -1.7197136 -3.0498173 0.41909948 -3.777207 -0.69257075 1.4573945 -2.704566 5.26614 1.4435543 -2.7015786 -0.6439979 0.68887705 2.2337744 2.659848 -0.6061248 -0.06500116 -1.0125396 5.1405163 2.3347433 -0.8984854 -1.3032651 0.5033321 -1.1576965 -2.4338803 0.85528517 2.4096427 0.62894166 0.17505479 -0.61736757 0.0880067 -0.28497556 3.4487567 3.2992296 1.4274473 -1.6136687 -1.6138278 1.7177525 1.6675396 0.29073745 -1.1231384 -1.0583228 -2.878665 -1.9748179 2.520234 2.4805582 0.27012563 0.20021412 0.43357575 1.5764999 2.1406631 3.199382 0.682819 1.0080794 0.0421094 0.41237015 0.97260463 0.6548436 -2.7336745 1.0027094 2.4968998 -0.10320118 -1.2934172 0.55154026 -1.2112772 1.9098238 -2.024116 -1.005605 -0.48753625 1.0884991 -1.5541784 -0.45393163 -0.25674865 1.4646794 -2.8425825 0.20995638 -0.6337772 0.19568667 1.3638631 -0.8523495 -1.2856798 -0.2567117 1.1858612 0.18060467 -0.5729758 -0.7616966 2.5893188 -1.0858241 -0.6686463 -0.7030801 -0.25739762 0.69415045 2.0866897 0.9191602 0.45272478 0.9276989 -0.6227399 -0.013031721 1.2368035 -2.957504 0.23288092 0.08647327 -0.07364023 -2.207931 -0.37572095 -0.38549256 1.3702536 -0.57910985 2.1730766 0.4215323 1.9805769 -1.404104 -0.09878703 1.7115331 2.3189955 -0.9479458 2.8477337 1.2958988 -0.7746236 -2.300549 -0.11295928 0.51339024 0.15922982 -1.33622 -1.3024604 -0.5072919 2.0661004 -1.8327131 1.571403 -0.1016213 0.91958207 -0.67145574 2.907515 -2.9716177 1.4765042 -1.2111354 -0.024775907 -2.2762249 -0.93306994 1.4447994 3.0856273 1.4616373	Phosphonoacetohydroxamic acid is the hydroxamate of phosphonoacetic acid. It is a hydroxamic acid and an organic phosphonate. It derives from an acetic acid.
23615240	1.3488384 7.6176715 1.3003352 -2.006742 -2.206669 -7.6955276 -2.82257 3.5110927 -1.038975 2.4020321 6.365257 -4.4091554 -1.8167633 2.9965801 0.29707813 -1.8778521 -0.14405489 -0.082501546 -9.263766 2.9476106 -6.4990764 -5.185015 -3.6108534 -2.8262174 -5.3467307 2.1379387 1.0933152 3.553935 -2.8667014 -4.863855 -0.43664214 -2.9259422 -1.2981389 3.4590034 6.030499 4.3034105 0.29755145 3.598539 -2.9174056 1.4481362 -3.6830125 -1.2518239 -1.8831694 -2.5642304 -3.6936858 2.8285766 2.417066 0.7434945 -2.750923 1.9202359 6.6901493 0.39677954 3.4819431 1.8465823 4.434431 -0.4147097 0.7236715 1.0401661 -3.6455827 -2.771343 1.4133208 -4.659497 3.4595518 4.220651 -0.29186755 0.90770245 3.6975303 -0.13083234 0.9548554 -1.4223039 1.7870301 4.1755953 -3.9691231 0.88626283 -2.357491 0.8439898 -4.8410196 1.8134282 1.2219775 3.0625324 -2.7214153 -3.9764154 -0.004360577 0.38048756 0.34140617 -3.2916718 4.186954 3.1692443 5.356408 0.07632497 -1.0207107 -2.0241117 0.8699234 -0.72130764 -1.0623665 3.7800062 3.1573648 -0.115518 -0.17535967 0.8295414 4.48155 1.5688235 -3.649889 -3.53682 -1.5942633 -3.215191 -2.1535528 1.9981617 2.1612935 1.3274512 -4.051839 -3.8221447 -3.0430496 -0.10605036 4.239227 0.44566777 -3.3113706 0.15036328 3.46743 2.6764326 4.8189526 1.489056 -7.364623 0.47543436 2.239865 -4.4874 5.5211105 6.7727685 -1.7855922 2.269385 3.1842988 1.9569678 -3.7902699 2.1181655 5.4134307 -1.6097918 2.0841966 -1.3936877 6.9306016 0.87495136 -0.4630691 -1.0090495 -0.38943022 4.053055 6.3117557 -5.9528027 0.4844399 5.170562 -2.1098967 0.010690421 2.5421617 0.72747236 -7.018316 -0.6435302 1.7495193 1.9782058 3.663676 4.887058 5.041776 -1.2538843 -3.546953 2.6748242 -2.2312179 -3.0026634 2.9782026 -1.1108603 5.386257 -0.07975742 -3.1794302 1.6342419 1.4127343 6.7399282 1.702159 -3.1795063 -2.7554247 -0.23226319 7.425767 4.3547726 1.1939137 -5.392067 -2.1986759 0.27335513 -4.9353104 0.20707817 1.3245685 -0.21306475 0.943885 -0.78903407 3.698239 1.8629751 2.0914822 5.9917636 1.5227768 -1.1980602 -0.7991624 1.4959189 2.4298837 0.61616045 -2.2349436 -1.2924207 -3.1948307 0.22738671 3.6188073 2.9602683 4.180266 1.6097671 -1.0783447 0.7552065 4.209585 2.0010047 2.313311 -1.2550397 -0.41443986 0.32903624 -2.3686492 0.709398 0.33645177 1.395023 5.440555 -1.212749 -2.533799 -0.19121647 -0.52318436 2.4076152 -3.6591434 -1.8480167 -1.9730084 0.5952866 -3.26225 2.7970116 -0.6965909 3.0392103 -0.64643896 0.36586195 2.9317706 -4.1190333 3.1450624 -2.0377657 -2.7436664 -2.7619104 0.3807201 -0.63357115 1.4162556 -3.4186974 6.740083 1.9042464 -2.9075384 0.047233842 0.28444025 2.5290892 2.8906667 1.0556685 1.6118826 3.0550036 0.39410442 -0.9719435 1.3710504 -2.952347 -1.1745015 1.6233721 2.5351048 -1.5041268 0.558133 -1.9402413 1.5471338 0.18078786 2.0820694 -0.11684978 3.7954597 -2.9379768 1.4563744 0.38905776 -1.1634653 -2.518653 6.0196924 6.2018895 0.516886 -4.4975004 1.8952085 1.738626 0.7698688 -0.92238706 -2.327565 1.6964405 6.3511662 -1.7163893 -1.1885798 -0.4748181 3.4518054 2.0121622 3.4705896 0.042103793 4.5769844 -5.354767 -0.13256137 -2.3644028 -4.4925356 2.0139215 3.1037443 2.2887619	Aldehydo-D-arabinose 5-phosphate(2-) is an organophosphate oxoanion that is the dianion of D-arabinose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as an Escherichia coli metabolite. It is a conjugate base of an aldehydo-D-arabinose 5-phosphate.
44322431	4.036937 7.359147 0.6140778 -6.523555 -0.7355162 -5.653443 -4.934512 3.9961855 -8.183313 5.4815984 8.498 -7.6743145 3.4371958 1.0487849 0.74873054 -4.531665 3.4363902 4.712898 -11.532953 2.448903 -3.218516 -3.9649353 -0.2417929 -10.467273 -4.5830407 5.47959 3.4878983 10.0476265 -5.791503 -6.4067645 -0.24558371 -4.1219363 -2.395413 5.7789574 10.68147 7.301799 -1.5256164 8.910674 -1.028652 5.808349 0.21103097 -7.0677767 -0.6375967 -0.81502396 -8.804944 2.786715 -1.4023792 2.1214314 -2.0559173 3.854899 6.773009 5.124071 5.3943996 5.9117975 1.8222634 -5.1664214 -0.7241088 0.2857026 1.7106664 -4.464795 0.11507168 -9.498265 0.4820962 10.97359 3.3604777 0.98980016 1.5474784 -0.8274137 3.9664016 -6.4060907 4.1063147 -1.1652321 -5.3081756 2.6449525 -1.9537333 1.7828734 -3.4004335 6.8118906 2.979543 2.8935144 -5.1408973 -0.29100716 1.8592439 9.307278 1.713403 -2.0067074 -1.0338594 0.42116 10.42892 -5.8998456 2.7181938 3.8947818 6.6118174 -1.645502 -0.43233997 0.55287415 -0.7477863 -0.17391086 1.3919971 4.352064 4.5239954 1.8464468 -5.7444596 -2.2384179 -6.32476 5.985426 -1.7451583 2.3951414 3.476942 6.798686 -4.972809 1.8295252 -9.746732 -4.092949 -0.78468484 -0.21778437 -5.133261 6.7031503 5.58791 9.646391 11.456708 1.7039086 -0.12828997 0.91213685 6.0175533 -14.843755 7.8231225 11.001718 -3.4144163 6.677643 9.871817 -5.5443735 -4.157044 2.5505278 7.299926 -4.9171033 2.7350705 1.1904094 12.695321 1.8308988 -3.762726 1.0302876 2.3467517 5.3028646 8.908785 -14.521368 -4.7274585 8.364621 -6.910346 -0.19070983 -0.32010823 -2.1188402 -8.962891 3.5896873 -1.840033 0.577584 1.8784618 9.14542 13.257316 -1.5810897 -10.188254 5.4142914 -1.6282502 -5.6039324 7.915096 0.55747956 4.6058745 9.145437 -3.353635 5.4374337 0.62735206 8.945314 -0.99286604 2.4312525 -2.5203607 1.9519471 12.410323 4.171778 -8.187483 -8.160574 1.9632652 1.2561879 -6.76543 0.38835084 7.0870185 4.160057 -4.2411847 -1.3890933 4.277505 7.414466 3.0681138 11.250398 -0.151819 -2.6449723 2.3204398 4.5510645 5.20673 4.316979 6.001734 1.6480258 -1.5523413 1.3757688 1.7537657 0.978498 2.1145144 -5.5564456 1.2202109 -3.5682287 3.3585584 -1.1641862 -2.2767315 2.228383 6.223099 -8.514895 3.583572 -3.2516682 -2.1554813 -5.312752 6.8313003 -3.989006 -3.3107579 7.841538 -5.1016464 4.5608306 -15.343351 3.6546793 -6.885179 0.5615703 -4.684736 6.3743196 2.6629746 1.8264049 -1.6560233 -4.354347 2.4989686 -1.3136126 7.9355187 -2.2981315 -6.2639685 -5.1090045 -3.101073 -2.112723 2.05632 -3.0956173 1.7825879 4.259027 -1.3869125 -1.0997956 -4.76051 8.446556 7.5120907 0.79033446 -0.91266865 2.6714664 2.2985694 -5.0696197 8.724241 -3.2027857 -7.899709 -4.8225756 3.8892221 -5.612129 -3.0742521 -3.8710735 3.0003693 2.7714553 6.3139777 -4.5520787 7.6187043 -2.6656213 -4.2354646 -2.8219736 0.6361738 2.1991525 -0.1000341 10.850877 -1.994826 0.6379641 6.2771773 -4.469357 -7.310956 4.0724096 -2.6489692 1.0304228 7.561471 5.127256 0.8331008 -2.0257132 7.1700706 6.455395 6.497695 1.801991 5.118539 -1.3523494 1.9926665 -3.8493714 2.7903655 1.0408632 3.4177508 3.1584866	15-HETrE is a hydroxyeicosatrienoic acid that consists of 8Z,11Z,13E-icosatrienoic acid bearing an additional 15-hydroxy substituent. It has a role as a metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.
4060	-0.8564075 3.9076147 -2.1485832 -0.40582561 -1.7928244 -2.0897095 -3.133228 1.6736488 -2.0286233 1.3811257 2.9066553 -3.5722144 1.35393 5.23482 0.3039139 -2.475687 3.5488987 1.5293661 -5.0064597 2.3951476 -2.3295133 -0.81540316 -1.2059705 -1.4711412 -0.6522706 -2.0075378 -1.8436617 3.27077 -1.645542 -5.503348 -1.6915379 -2.6791177 1.093415 3.1532915 1.3492423 1.8301457 1.4471625 1.1579483 -1.1607134 -0.23343873 -0.8158994 1.5585083 3.067627 -3.4645193 -3.7754068 -0.9900413 3.3448064 -0.53671634 -0.18151739 -1.3018718 4.881422 -1.3937322 1.2177 2.7077827 -4.1630545 -0.2394573 -1.6677138 -3.8986406 -4.0860715 -0.9135673 1.1184386 0.52555895 -0.4838462 4.174185 -0.84388673 1.3015416 -0.5219628 1.7569213 -1.5793314 2.0313911 -2.124822 0.9901422 -1.5398052 -0.61057377 0.9563303 -1.965129 -0.5680165 4.7378693 3.4819016 5.1292453 2.4851155 -2.0552752 1.1715051 4.1381516 -2.314243 -1.5814402 2.870741 -2.460664 5.9088817 -2.8525798 -0.050317656 -2.538771 0.20934542 0.13492537 -1.5302517 4.4579334 -0.35800368 0.63251746 -3.8390722 0.080398396 -2.7259886 -2.4179032 -3.5676656 0.18638006 2.3955376 1.1659083 2.9696689 -3.5797007 -1.6977882 3.503254 -0.9203563 -2.908506 -3.1871614 -3.4464927 4.7177963 -0.7521412 1.7932761 -0.1149232 1.888175 3.3541918 -0.44183305 -0.96320885 -4.810855 0.33462578 5.902255 -5.006664 3.7576952 2.983121 3.2214918 3.215999 4.0062943 -1.106947 -5.6179867 1.4949071 5.9333253 2.1056747 1.2489012 -1.2816811 0.921208 4.4249945 -0.48517177 0.82680285 0.019688267 1.829915 6.583335 -1.3177423 -2.9466505 3.0443282 -2.2555065 -0.06615285 4.416341 -3.6026962 -9.98932 0.8870168 -1.4480127 -1.8052725 1.9060405 0.8731831 1.3358212 -4.8084154 -0.11702903 0.17396803 -6.33067 -1.0395176 1.6307458 -2.5528202 8.363995 2.959106 -4.1743464 -2.8520389 -0.29278207 0.9632232 4.4555 -0.5477071 1.6312166 -3.2216184 2.8659558 1.378422 -3.7468772 1.4705111 3.163636 0.26717022 -3.6279767 -1.514507 3.2466674 -1.3367987 -5.6112194 5.0780835 -1.042222 -0.11384563 5.927791 0.51075083 -0.29771394 -2.4192677 -1.1609402 -0.5942277 3.9973693 -0.3301078 -0.83711445 1.1450555 1.8022352 -6.206887 0.98662555 2.3707652 1.518721 2.0109823 2.9995234 -3.8863654 3.3879676 2.4397182 0.6798085 4.626148 2.3648295 1.1437285 4.3928084 0.53867686 -1.5106273 1.6536609 -1.547089 -0.63688046 2.8412874 -7.5287666 -2.4514248 -2.845139 -5.9746294 -1.1341856 2.759085 -3.1778386 0.42966855 -2.6595383 2.285892 4.5693755 2.593215 -0.8952418 -0.7534994 -0.5888129 -1.3581427 0.1755003 0.41976294 -1.9502566 0.016350515 -5.0773344 -3.8419063 1.2995565 -2.0119042 -3.2747264 2.9467576 0.50445724 -3.8503795 0.2901208 3.4989252 4.2485347 2.0860896 -1.2998594 -2.174048 0.92054665 2.7214348 -2.2248013 -0.13751435 -4.8171124 -0.7510733 -1.6540804 -6.447704 1.2874178 -3.4846847 -1.9500566 -1.2188916 0.2930907 1.8152714 1.9454069 2.9943993 -2.989671 0.022946984 6.313816 5.38046 -2.4666398 1.9291562 4.6007752 -1.3452713 -3.5966046 -6.213464 -4.269501 -5.1257625 4.9152865 2.8663568 -1.50685 0.6773461 0.70824397 3.0052006 0.81676763 1.5529895 0.5491137 7.323453 -1.7202419 1.885706 -3.454976 1.5853497 0.3457031 0.4948824 3.3862617	Mephenytoin is an imidazolidine-2,4-dione (hydantoin) in which the imidazolidine nucleus carries a methyl group at N-3 and has ethyl and phenyl substituents at C-5. An anticonvulsant, it is no longer available in the USA or the UK but is still studied largely because of its interesting hydroxylation polymorphism. It has a role as an anticonvulsant.
132472376	8.7998 5.130406 0.3243782 -3.6042356 -7.7365503 -4.660956 -6.297104 -1.6263305 3.779809 11.646897 13.59655 -9.716986 -3.587978 16.088442 4.954744 -0.13642743 18.282192 -3.6880436 -9.8448715 6.715687 -5.2045217 -16.68589 -12.075374 2.272566 -11.941916 4.387289 -0.3177313 18.97349 -1.1432464 -10.661768 2.2424114 1.5231955 -3.2432208 7.9441557 15.852665 0.044055067 -1.4245749 7.283577 -6.8322845 1.5960662 -8.949509 5.4713373 22.117922 -3.836323 -3.0914657 -0.50559276 1.5418435 -1.4019208 -5.4301906 3.8399806 9.871101 -9.507725 6.078328 0.71885335 2.3851578 14.031451 -0.84240013 12.014051 -1.782288 -0.3492905 12.120279 -9.934252 -5.2476907 18.712803 -7.262088 -4.8043447 2.92354 4.56225 3.227611 -6.69731 -7.4366465 0.47056296 -11.011665 -3.7316062 6.3524933 -5.66361 0.6936538 14.112266 4.4537363 7.2530904 -4.932352 -4.1888795 -1.1835366 10.94788 4.1595902 -7.1469083 2.8914855 -6.9569554 12.76695 -2.8307405 6.484033 -1.1444732 -6.5768957 4.22602 -1.2676308 7.983765 -0.45833725 4.626451 -10.357783 -4.677579 1.8633103 -14.323607 -7.0418105 2.322217 5.336432 8.167416 -9.486743 -14.407375 -4.076856 11.405868 -11.56933 7.9849153 4.044706 -1.3486598 10.765388 -6.397588 0.52039826 -3.4398975 8.306601 11.565618 4.9831495 5.7788906 -4.867204 -3.4148161 13.6159525 -15.339281 11.79827 4.0692596 -4.072076 9.655555 0.21419632 2.4185944 -14.180706 2.3840852 11.254423 6.798952 4.8009434 2.1909957 14.421196 9.815749 -7.735795 0.31158674 3.1592526 6.9321322 1.9794967 -10.271161 -9.706738 6.451914 -3.6395726 -1.0413418 -8.565724 -2.5177088 -8.560913 2.6692674 9.542794 -1.2967491 5.4401197 6.255057 10.662692 -4.831105 -5.9349413 3.8560116 -7.20571 -3.97115 -16.40001 0.48211798 11.386893 2.4735663 -8.612639 -5.6837387 3.485593 8.611727 -0.5361715 0.7427749 -3.424767 -3.2838895 -1.9922855 9.082422 -1.8254905 2.2295358 -6.7553167 6.085964 -10.429498 0.054130822 7.6574326 -0.38151953 -9.53596 2.5321527 2.6132576 1.6528447 12.263773 7.0897026 6.678835 -9.277381 5.38113 1.6114581 11.315005 -2.7387471 2.8988934 3.689517 2.641273 4.54506 7.523557 12.52817 5.317207 6.3385835 10.160588 -1.0795498 5.3495045 8.438965 0.94997764 -1.6784387 -10.590126 -9.791161 5.472852 0.45689648 0.63207984 -4.687162 2.1465092 4.959305 7.845582 -6.1094937 -8.256566 -1.3924714 1.1631515 -13.587018 -3.687842 3.6236248 1.8937395 10.486214 -2.9267485 1.2085263 5.488996 -6.1874695 3.9924614 4.2675166 4.867881 -1.5940259 -4.1466427 -15.60604 -6.456791 0.78494555 -7.8239317 2.5402985 -8.966982 -3.5170214 -1.9153142 10.57449 -5.8000875 -7.4174695 1.8120873 2.6624947 -3.507038 1.3837792 1.5859382 12.582473 6.808355 -6.111554 4.5785513 -1.193097 -11.606878 2.5135221 -8.180198 -0.79355603 -5.834914 -7.690539 4.3567595 -0.8909695 7.772468 -5.1403713 0.5706097 -0.5072945 -4.719935 16.376673 8.485418 -1.3442211 -2.3898802 3.9940426 -4.009351 -8.254233 -15.47684 -3.7214756 -1.452997 0.2143278 -0.74400073 -7.748412 -15.704558 0.75219244 12.454236 6.4044733 9.4800415 -2.0944872 18.440662 6.4589295 -7.5645556 -16.575878 0.24890172 -5.1713476 4.8306775 9.117738	Gypsogenin(1-) is a monocarboxylic acid anion that is the conjugate base of gypsogenin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a gypsogenin.
4189	-4.776695 7.48995 -3.2405384 -4.9435487 4.3168154 -7.477565 -16.139277 2.2173567 -3.3399801 -1.8945968 8.961266 -7.8816338 0.31614965 8.213045 2.3817596 2.2842946 0.4820268 2.5294795 -15.979845 5.9521556 -9.123155 -2.5361307 -0.27319324 -8.543473 -0.44809636 1.4900795 -4.4025497 10.713347 -1.2661766 -6.0136776 -1.6598442 -4.9168167 8.264404 5.1632156 -1.0461626 7.209762 6.5082264 1.1513094 0.017643556 -2.6037543 -5.8974385 -2.9068663 4.5846786 -7.047202 -4.620906 -5.328346 9.710473 -8.822673 -1.8443863 3.501283 7.431922 1.0475284 9.829279 2.7661202 0.95267713 2.227912 -5.499314 -5.42088 -7.3560953 -0.7202514 -3.107381 -0.8872636 2.294024 6.4315214 -1.3550773 1.7971885 0.7318262 1.734479 -0.8578631 4.65307 1.3704823 8.085048 1.0143336 -0.72050804 -4.813761 1.9498634 -1.5930971 7.370585 9.949165 9.665034 3.3489594 -2.522713 3.3597908 -2.7765267 -3.2939067 -1.9004363 2.8352664 2.955429 13.432791 -1.7188436 -2.523156 -9.264373 2.3499627 2.5316257 0.40350917 4.5845666 -5.483445 3.6742547 -8.539218 0.78145045 0.40012458 -1.7781895 -8.660967 -5.3801255 2.4662967 0.38937566 1.1010184 -2.615323 0.20754874 5.603415 -2.324309 -11.3007965 -5.3577104 -4.898134 6.2199545 -4.06646 4.853812 4.373028 -0.11817026 5.2752686 3.755274 -7.4487963 -7.4807496 -0.5113016 6.2489243 -5.9085937 7.6270995 6.113382 3.0275195 1.8436533 5.759706 -1.4437833 -10.843515 7.2632694 10.676813 5.7157936 -2.0550714 -2.6648722 5.549072 3.937819 1.2922124 1.6965612 1.408956 -0.2829056 8.593425 -15.196032 -3.4339738 6.186873 -10.247481 1.0156243 10.10267 -3.5810785 -10.603542 0.35463488 1.8466634 1.0820752 8.867925 0.8063335 -1.377241 -7.5295935 0.5053546 -2.6178951 -9.249137 -5.8605323 2.3054466 -7.4737782 17.534073 4.507468 -3.6687195 -0.85510397 -2.8514407 -3.2285516 10.105405 -4.597051 4.971692 -8.077147 4.325234 -6.1140685 -6.308553 -0.6830214 7.2809567 1.0381608 -5.2192984 -4.3134575 10.008099 1.6602788 -8.213915 4.484345 -3.9422019 -1.2403247 14.440034 0.11681629 -1.8431921 -3.6021235 -5.1597757 -3.6929007 1.052424 -6.053712 -2.8090296 -4.137848 5.4075136 -11.434616 4.1818686 1.1029952 2.0423245 3.2931435 -1.5921819 -3.3343835 7.7279916 0.96661353 -4.437967 8.767167 5.83899 3.7519825 4.2166004 1.5046812 -4.4633384 2.3805695 -2.9597864 -1.3921722 7.6785827 -15.63861 -8.383731 -3.4198775 -6.831226 1.8397764 5.294304 -10.521702 3.8922653 -5.3356624 4.743889 10.808312 4.689484 -0.724754 -1.9808577 0.8104164 2.428825 3.1487885 -1.799376 5.285763 0.6395178 -8.43755 -3.5764337 4.0119205 -1.3378026 -2.3139892 7.7776256 1.1071342 -8.120921 -0.24398556 3.6236262 6.1907525 7.2257314 -4.8057337 -6.9153013 -2.897453 4.3840566 -2.7598085 -0.3185957 -6.460432 0.09608405 1.5600554 -3.9949281 6.354587 -7.0668154 -3.4395626 -3.4700677 0.3393231 0.43924153 5.305439 2.3288202 -5.1937 1.4738615 9.028908 17.325 -6.6732893 3.9865332 5.35568 -5.9253225 0.66137624 -8.125081 -9.525716 -5.734357 7.5702114 3.0910966 1.2906572 4.087489 -4.6979156 2.160752 -2.8462784 2.1503565 7.4982347 4.265255 -9.057483 7.076948 -0.065395564 1.5462444 5.170139 -0.5999568 2.0580657	1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole is a member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 2,4-dichlorobenzyl group. It is an ether, a member of imidazoles and a dichlorobenzene.
92221	3.3899698 2.671917 -1.328249 -0.88113236 -1.6858006 0.05451016 -2.1316254 0.94523764 0.07520792 3.9597554 2.9847958 -2.5255392 -1.0182478 5.0040236 -0.0057642013 0.03854665 6.540417 -1.4298778 -3.8820074 1.7305517 -1.7539005 -3.6728852 -3.2252254 0.15988874 -3.1906447 -0.06615673 0.48394826 6.0683765 -0.03193924 -1.8829833 0.53181416 1.3839067 -1.3196319 2.746243 3.8675709 -1.319447 -0.7876934 2.0116196 -2.29513 -1.2515554 -2.1998608 1.111041 5.38799 -1.103719 -1.37372 -1.7014947 0.5412828 -0.77529013 -0.08583743 1.8478819 2.0625675 -2.4725661 2.160121 0.3535478 0.54544216 3.8719115 -0.34936726 2.692682 -1.0570992 0.05957824 3.1152122 -1.2157909 -1.2282782 5.5755005 -1.5070006 -1.1819599 1.6432774 2.3328655 1.0754923 -1.6091213 -2.575176 0.8710957 -2.5879858 -0.41780943 2.1978877 -1.725492 -0.5763391 3.7498448 2.3140986 2.0745502 -2.0083365 -0.2458489 -0.38353407 3.7690508 0.6998572 -2.7135103 1.3613193 -2.9267104 4.2370496 -2.3369226 1.4926021 0.33634728 -1.9481448 0.82813317 -1.5246849 1.9855697 -0.55978745 0.6998715 -1.9269094 -1.1469511 0.9897934 -4.493258 -3.147672 0.49644327 2.991731 2.6566577 -3.277671 -3.388069 -2.1185272 3.4126992 -3.2728374 1.4027505 2.3837993 -0.7757688 2.4716752 -3.4709864 -0.18252032 -1.9240224 3.0871122 3.1884263 0.33483768 1.248186 -1.6900337 -0.9269005 2.8802078 -3.7586744 3.052773 -0.5664011 -1.338099 2.941441 0.78121054 -0.28242564 -3.758213 0.48294097 3.4797266 0.59303325 2.211258 1.9105262 2.537465 3.410792 -2.02324 -0.971856 0.19148004 1.8786196 0.4539304 -0.6334202 -3.2601466 3.0241587 -3.3860724 -0.15117556 -1.8032321 -0.521915 -3.276906 1.0897623 2.0971642 -1.8544276 1.6487775 2.322209 1.8457255 -2.186323 -1.9818932 0.70306313 -2.1881585 -1.7079384 -5.1479807 -0.38218746 3.7696939 1.2496535 -1.8309528 -2.2644463 -1.3445572 0.9075889 0.16066544 -0.59653145 -0.7578017 -1.7037145 -0.70395666 2.530795 0.19257787 2.0867016 -0.24858685 2.2883506 -1.2346568 -0.27202922 2.544842 -0.8683129 -2.9555907 -0.65944743 2.0588565 1.024309 3.8648975 2.2606053 0.40089548 -2.901325 0.6787889 0.90644133 1.9014012 -0.20854053 1.133424 1.838465 1.8769692 0.045570105 2.0943913 2.9269686 0.7000536 1.2617712 1.4820486 -0.6700702 1.5510367 2.4850657 0.4373446 1.2017658 -2.2138684 -2.7638516 1.5852143 0.72672915 1.2037243 -2.4836333 -0.8236291 0.6915342 2.3585532 -2.080289 -1.009623 -0.19668642 -0.7663857 -2.7112086 -1.4613402 -0.69020915 -0.09237355 2.411898 -0.42868328 -0.563722 2.008629 -1.3326806 0.5940957 2.2193635 1.8599273 0.044235826 0.33213726 -4.053549 -1.4927745 -0.715014 -1.3927442 0.6182976 -3.0782325 -0.9856569 -0.19187835 2.164296 -0.8799419 -2.3629787 0.76271075 1.1116289 -1.1979265 0.3803149 0.086274415 3.4968023 3.0967445 -2.5094447 0.44033673 -0.23308396 -2.64515 0.67787147 -2.9238482 -0.7115598 -3.8252459 -1.4973772 0.7273855 -0.9940392 2.20592 -0.06583745 -1.1096911 -0.5533756 -0.95965177 2.6086276 2.2038581 -1.9210027 -0.059953764 1.0768001 -0.79399455 -3.4294858 -5.0980873 -2.6549246 -0.18387386 0.46032688 -1.3007032 -3.414692 -4.941797 -0.45215076 4.0300465 0.98716956 1.0222111 -1.3573062 6.247715 2.216834 -1.5362147 -4.646407 1.6425514 -1.1848677 -0.29942313 3.3889477	(+)-camphene is a camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has R configuration at position 1 and S configuration at position 4. It is an enantiomer of a (-)-camphene.
5440	3.2139215 8.85925 -3.0196316 -3.5850368 3.2055593 -4.4822345 -12.584575 3.3295267 -8.409778 4.4565263 7.0009027 -9.042285 -1.0239788 11.905244 2.2493665 -1.8157394 6.258855 3.886901 -5.2027793 5.868882 -4.61894 3.230831 -6.2977905 -9.859354 0.46029913 1.2891532 -0.54481655 11.0271015 -5.7009616 -6.944401 -1.3376232 -0.8559611 0.08282766 5.992644 0.80519116 1.6918973 2.4440596 4.6446586 -3.7257535 -1.8504841 -4.3031383 -2.1897597 7.9131145 0.6721816 -3.9138427 -0.08342276 8.749806 -7.192472 1.614883 -2.6191192 5.5665584 -0.7703626 3.7799535 -0.75282633 -6.4221783 -1.5911386 -2.7555473 -4.545187 -5.8563914 -2.7670958 1.0639157 -2.8513 -2.7106917 7.3686576 -0.1999985 1.2782973 -4.257703 -1.6580918 -3.0201688 2.8719068 0.58137417 -0.19520864 -0.9939712 -0.7217872 -1.4658586 -2.6413453 -0.98302704 9.447619 8.980686 7.1920967 1.0688347 -3.5760171 1.4377885 5.370861 -0.4955 -2.8894312 3.1981592 -0.56861067 12.633722 -5.7118115 -2.1565852 -3.986553 -0.67375445 0.5022316 -3.285332 5.439976 -5.5234246 -0.20765316 -5.494665 4.9425287 -2.4614055 -5.338405 -5.5726905 0.6728107 -0.30351433 4.3404365 1.3923279 -3.9462612 -1.2349269 7.8080897 -2.1732123 -3.1489 -7.11543 -4.2950454 8.690473 -5.004181 -0.19997613 3.3858452 2.3711586 8.360756 1.5418577 -1.662652 -4.8411713 3.4796832 8.723182 -10.532199 9.36525 8.22114 3.572051 5.6743865 6.146045 -3.276223 -11.935735 6.599322 7.5137634 3.1244867 -0.1809088 -1.6203727 1.5974841 4.6616983 -4.5720468 2.815603 5.164265 3.3195539 11.697947 -4.2345138 -5.3564596 8.132038 -6.8360696 3.5154564 8.510986 -6.6771235 -7.264697 0.04486019 -4.7513366 -1.9870176 -0.32647365 3.3983011 5.003078 -5.809964 -2.7845654 -1.3136219 -13.251016 -4.6132174 1.5628357 -5.302559 13.001825 6.785891 -2.1154056 -1.9749769 -1.7081357 -1.2157074 7.7821045 -0.47269827 3.955667 -3.0610645 4.648843 3.0485058 -10.384484 0.9959514 8.884285 1.7444495 -4.4490247 -3.2930503 5.35529 -0.021065593 -5.565916 5.941685 -3.5435445 2.6444092 11.819204 -2.4767253 0.8627963 -2.3592908 -5.969092 -1.1548401 -1.4197153 -0.92344606 1.4540209 2.06859 6.943948 -9.861598 -0.12412026 -0.8102347 3.1475863 3.1148522 2.2696977 -5.551937 3.5275342 2.9220588 0.28252062 5.1164613 3.7854974 3.713151 6.2442665 1.4882812 -1.237355 -1.1487602 -5.2772 -1.9200541 7.450012 -10.215302 -6.7113914 -8.573532 -10.790235 -1.1781286 3.6785207 -6.3517265 1.5147089 -1.6611855 3.8661232 5.921585 3.5688348 -2.6124332 -0.4130681 1.7831539 -1.8801067 2.0187547 0.33259133 -0.92142284 1.9408456 -10.820988 -6.741358 -0.098557234 -3.9654164 -1.839253 6.5772533 1.3962455 -6.936839 4.3213634 8.137303 10.177715 8.518462 -2.8969462 -5.7435613 -0.09041357 5.907538 -4.59078 -2.4292185 -11.62788 1.1781936 -2.8537195 -9.1989765 2.3929377 -5.170134 -1.481894 -2.2874358 -0.5565773 4.948276 6.273888 0.08666475 -4.1638064 0.668102 10.857518 13.247692 -5.2869377 -1.050156 2.7025323 -5.683915 -4.9332333 -10.902627 -5.1028476 -7.169328 4.853399 4.31031 -0.9320065 4.9444447 -1.3080434 3.5086148 0.44631985 2.4137766 1.9442437 10.672967 -4.346485 4.953722 -6.6460304 1.7791129 2.755767 1.1702235 2.4779572	Thiethylperazine is a member of the class of phenothiazines that is perazine substituted by a ethylsulfanyl group at position 2. It has a role as a phenothiazine antipsychotic drug, a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist and an antiemetic. It is a member of phenothiazines and a N-methylpiperazine. It derives from a perazine.
255271	-0.18915713 4.5015793 -0.8164926 -5.5282764 -0.6110862 -5.6583 -6.031372 4.016379 -4.0093484 2.705409 9.231368 -10.501835 3.7116354 9.538057 4.5614357 -5.0647054 3.0070856 0.50615656 -12.535165 2.8848739 -3.7897723 -6.152417 0.54183805 -8.512842 -1.569869 -0.21056251 -2.0193615 11.588464 -4.654492 -6.7842784 1.0281619 -2.1010647 2.0555427 5.9710464 2.4394338 6.4516296 -0.72906643 6.492706 1.4120874 -0.16380553 -1.0891477 2.2133324 2.696993 -9.875619 -2.0022573 -5.34632 6.853874 -3.6045809 2.3933046 5.86683 8.717807 -1.2961853 4.821947 6.3603063 -0.21449637 -0.32244587 -2.458728 -6.0410905 -4.082453 -1.3237305 -1.1161641 -4.8982635 -3.3305407 7.1998625 0.69265866 1.2631415 0.8174641 -1.2733194 0.34434038 3.1720273 0.79793036 -0.62182724 -5.0731516 2.5234442 -1.7052128 -1.5266988 -6.645674 11.168239 7.602108 7.6929183 -0.18883547 -3.43889 1.4933283 4.0583215 0.8169263 -2.3227634 2.0974565 -3.855867 13.653256 -5.5459456 -1.3898722 -3.516698 1.5135745 -1.0844873 2.6515942 2.4795294 4.3342214 0.71934044 -1.4939663 1.6094365 -0.6808907 -6.7265353 -7.859992 -1.9561628 0.7315456 5.9735527 1.2810727 -8.6023445 1.3390197 6.8224 -5.2935886 -1.5109271 -7.6718755 -4.111152 6.7925487 -1.8605828 3.218221 1.4242342 3.5126657 8.46151 4.839935 0.39597976 -3.5218246 -1.371211 8.298327 -13.186734 8.370512 7.6869287 -0.72050226 5.5557547 8.326927 -1.5617614 -10.587528 3.1099164 10.109777 5.275012 -0.5381891 0.09697503 8.485461 8.13832 -5.72979 -0.044805206 -4.5433826 3.7442799 11.872159 -13.994354 -3.7669694 3.1086257 -7.634231 2.709966 6.509454 -4.0096984 -16.173584 3.8233113 -2.1494954 0.926357 5.3255234 4.6800895 6.2130895 -9.182926 -5.7907023 1.1685381 -4.103723 -6.2281566 8.413265 -1.8212609 11.565524 9.2731495 -6.8584914 -0.36358362 3.0701928 6.7326336 3.8467946 0.69990885 0.5330815 -4.464482 8.27799 4.0524297 -8.248284 -2.7828403 5.28038 1.4194508 -9.327239 -2.392236 5.2420206 1.0428995 -10.538782 5.740953 -0.23815612 3.081929 5.9770355 3.052336 -0.08347918 -1.6158236 -2.1460538 -4.358093 6.1272464 -0.0049611516 1.4773241 0.8588442 -0.69272864 -8.615348 2.161685 5.1277857 -0.29936117 0.28651094 -0.46203542 -1.9421985 5.6102853 3.8269072 -4.751197 6.4255714 4.0392814 -4.3610916 5.9882593 1.7986761 -3.7862427 3.1840246 2.6708837 -1.5162275 2.7828636 -6.8705845 -9.661022 -0.03298763 -11.477267 1.2604748 6.4994607 -2.572172 1.304597 -1.8049392 3.9558225 10.876835 2.1235092 -8.38498 -0.7603445 1.1895418 1.8789179 0.075786084 -2.0404181 -2.6810791 0.021692969 -2.8858242 -2.9004266 0.4155788 -1.1265609 -3.7959752 6.143098 -0.39185122 -6.7288733 1.5757757 1.8616954 5.1629014 4.1196175 -0.46866882 -2.806107 -0.5045155 4.6470966 -3.6274815 -1.2828428 -8.745193 -0.52651256 -5.5786905 -6.7752256 2.231349 -4.7118673 1.1662352 -2.3155649 -1.5583556 2.1891491 2.4375288 1.1379043 -4.850666 1.1320314 10.517035 9.91666 -3.1306481 2.0801916 6.398292 4.8858514 -1.8062512 -11.430801 -8.026286 -7.27953 8.066047 6.827598 -2.082343 3.5885189 -1.5164566 9.461993 2.152059 4.915048 3.7820065 11.703811 -3.9707847 3.245369 -10.078323 2.569608 0.6305933 1.9827058 8.339013	2,2-dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted butyl groups at positions 2 and 2, a methyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is an acetate ester, a member of chromenes and a monomethoxybenzene.
90659843	3.9489517 4.794911 2.1238978 -7.6009264 1.0823653 -3.8389225 -4.1071544 5.608825 -6.686088 5.049666 7.32096 -8.092972 3.274696 -2.8533883 -1.8667603 -4.894955 0.4296569 6.959122 -9.682145 -0.8749702 -3.916593 -2.3038256 1.1377188 -13.121806 -3.2694597 7.0105567 0.26287508 9.894481 -6.7200246 -6.039257 1.1220481 -5.449564 -1.857085 6.141605 8.666299 6.048765 -4.836131 14.396553 -1.648821 7.485221 -1.4643974 -9.038632 -0.83880484 -3.0593288 -10.2212715 0.1448903 -2.7066112 3.4433694 -1.0894923 6.3973813 7.8491096 4.172899 6.355702 6.482018 4.229119 -8.228829 1.0501262 -2.2272782 0.52348584 -3.1549642 -1.9685895 -11.503588 -0.32355565 14.307085 6.9751997 1.1955013 -0.76329523 -1.7957594 4.8983035 -2.963517 -0.07743065 -2.9233468 -5.173075 6.1730785 -1.9926158 1.1749065 -1.5967398 7.4030495 2.103457 1.3055373 -7.1011925 -0.8243216 0.8391856 8.428511 1.9619945 0.1125973 2.7923212 2.8219943 13.52208 -7.713345 3.0384836 7.4370155 7.2128606 -1.2846463 0.6491288 -1.4958106 2.1760721 -0.021245802 6.7930493 7.525714 4.9517546 4.172645 -5.250869 -0.42454022 -10.50909 6.3857727 2.4833782 0.34674728 3.9312668 10.078167 -4.728003 5.7854257 -9.971086 -2.3713617 0.076017424 0.26093578 -2.5996168 4.913841 6.7463074 9.969719 13.029839 3.1779516 -4.574238 -0.62655216 5.2273016 -17.21837 7.5393624 11.727737 1.5760853 8.347568 12.873063 -8.2505865 -4.3798995 4.94498 7.6969223 -2.5797608 5.014637 3.8328009 13.786104 1.040504 -7.2434235 1.9106588 -0.2832665 4.464543 11.141913 -17.08657 -5.617298 11.192115 -9.346427 1.6479983 1.9741478 -0.25641328 -8.059207 3.3305914 -5.4124184 3.8695712 5.326359 11.289452 16.61141 -1.5345947 -12.1754055 3.2425678 -6.093038 -7.721674 8.539025 1.3634787 5.782077 11.509641 -5.9952936 8.104335 5.0275984 9.654482 -1.9947591 2.5637753 -2.6593606 -0.56728905 14.577019 5.342879 -12.943888 -12.664977 1.6135195 2.1660745 -4.925571 1.3986958 7.92749 4.7903614 -3.0018065 0.6344462 5.044524 9.2864 1.4149909 14.046838 -2.5968702 -0.9638742 0.56717837 1.6571997 2.3760436 7.166118 5.896578 2.8000638 -6.8967676 -0.66193753 3.2303658 3.3675776 1.5241874 -8.067231 1.0168923 0.025854178 0.5758144 0.99968636 -5.7254243 -0.2017115 6.864347 -10.957722 1.5846763 -1.8874311 -6.4936323 -3.4616818 9.698053 -3.5150352 -3.9874086 7.7701902 -6.662288 5.3649306 -20.255257 3.74023 -5.8749433 0.06820877 -6.6622963 7.099971 1.7017183 2.0392647 -4.8954115 -6.085609 0.9827379 1.7685523 12.765947 -0.7267222 -4.8917246 -0.46428627 -1.7753676 -2.7760482 4.1749115 -2.2341106 1.906709 3.9114854 3.131721 -2.249759 -4.5699487 9.536627 6.8297954 -1.4770594 -1.4340913 0.9703388 2.3320296 -3.9589465 7.105877 -7.4252687 -7.550252 -5.351548 2.2371027 -5.7079277 -2.565159 -5.277533 6.008719 0.17010064 0.9488554 -6.9265194 8.347143 -2.8562853 -5.6891704 -4.90133 2.1181118 3.0324695 -0.10560323 12.189205 -4.267152 -3.7139754 8.821349 -5.212873 -6.6769166 0.08407786 -4.1284633 -1.8438736 9.013853 6.081014 2.7235627 -3.1354604 6.974711 7.414491 8.732453 3.454976 6.3686266 0.093638666 4.9103026 -6.3701167 6.302792 0.0024323314 3.1038067 5.5918956	Ethyl (11Z)-docosenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (11Z)-docosenoic acid with the hydroxy group of ethanol. It derives from a cetoleic acid.
160957	0.22863746 -0.36125663 -0.021812111 -0.099483 -0.74039054 -0.19422251 0.35169563 0.78960377 0.2180398 1.2882308 1.0747093 -0.9209943 0.03050089 0.16172749 0.4658195 -1.1688532 -0.5316706 -0.45108575 -0.40971366 -0.59614027 -1.0866333 -0.2970163 -0.8738003 0.6479633 -0.30267167 -0.2562796 -0.18022773 0.23012494 -0.5140437 -0.35990575 -0.3225463 -0.39873084 -0.2689041 -0.1567404 0.79739344 0.1520461 -0.21880685 -0.1360675 -0.59125876 0.5596095 0.02166791 -0.9171521 -0.34022924 -0.13303335 -0.038750395 0.9919598 0.8890812 -0.34178028 -1.062317 0.0058347406 1.1094247 -0.603652 0.949258 0.97508144 0.58044523 0.26368064 -0.09761423 0.1273818 -0.7643273 -0.05529899 1.5171522 -0.47101092 -0.11420375 -0.42783344 -0.5746126 0.5490186 0.6795569 0.58982277 -0.10642594 0.06375549 0.5806146 -0.55463946 -1.2758756 -0.30481008 -0.4014743 -0.38614482 0.091795795 -0.2630964 0.8877242 0.21844321 -0.06854224 -0.26408717 -0.9755399 0.3501582 -0.28702462 -0.30705538 0.11613107 0.60963833 0.3212252 0.8485156 0.10236228 -0.105871044 -0.19814411 -0.06873189 -0.643863 0.99026525 1.1402411 -0.37344885 0.07433882 0.13149306 0.076622486 -0.13797392 -1.1487108 0.06509837 -0.15006119 -0.5682386 0.026860902 0.4590303 0.45204616 -0.12671375 -1.1806095 0.4641995 0.36555448 0.21810292 0.16009453 0.6278492 -0.363965 -1.204711 0.22665079 1.1135247 1.3219405 -0.4207827 -0.1721532 -0.102963746 -0.2187044 -0.12696138 0.5817424 -0.1546636 0.2347209 0.5192614 0.43960226 -0.27398968 -0.2666994 -0.0733489 0.23950744 -0.4406266 1.3834807 -0.013990056 0.8939904 0.19538638 -0.74297357 -0.33394933 -0.29818773 0.08672234 0.09267101 -0.16292153 -0.27128628 0.37653935 0.08748924 -0.37061372 -0.38249952 -0.516543 -1.3522954 -0.2063666 0.79529697 -0.50876606 0.8752515 0.1786569 -0.03975733 0.6923286 0.21003482 0.079751074 -1.0689273 -0.005470993 0.29886281 -0.4040678 0.009396623 0.3189502 -0.47415584 -0.39957753 0.682851 0.5131476 -0.49222946 -0.13969353 -0.23961402 -0.074451044 0.5198793 0.9471761 0.40288255 -0.47791153 -0.30300698 0.6203905 0.19709517 -0.45268038 -0.24840188 -0.36466488 -0.17479283 0.80662334 0.53724116 -0.20209411 0.15825593 1.6664122 0.23831865 0.40964374 -0.62791455 0.3281739 0.8703347 -0.24472135 -0.16410838 0.454741 -0.5043641 -0.682256 1.1431763 1.660948 -0.34734088 0.10276982 0.58114827 -0.15563102 0.51759344 0.9594484 -0.66184247 0.2395933 -0.48989692 0.22119042 0.25012523 -0.57980436 0.33796445 0.19403459 0.22876172 0.01890197 -0.22677334 -0.6833873 -0.41388386 0.23967384 0.012512451 -0.44704065 0.23129056 -0.44143873 0.5076487 0.10628319 -0.31322953 0.16621399 0.0026069358 0.75469923 0.71371907 -0.43629336 0.3359643 -0.54304695 0.68325025 -0.34968606 0.15537173 -0.08448354 -0.29284406 -0.19912006 -0.04169184 0.33976895 0.6004815 0.3072484 -0.417178 -0.094456136 -0.06290992 0.17586717 0.7367794 0.8766005 -0.036010016 -0.099707045 -0.3406135 -0.27071273 0.4630908 0.4488963 0.46772438 -0.08223789 0.29828677 0.25087667 0.068803236 0.13852957 0.31186405 0.49023777 0.54304767 0.59579974 0.66200626 -0.032309253 0.4082985 0.6453617 0.6094024 -0.0151286945 1.1712269 0.14392944 0.2515804 -0.16074127 -0.09285599 -0.046531815 -1.1985888 -0.32110164 1.5265539 -1.0851628 -0.84593374 -0.012730967 0.48744634 0.84319085 1.3641126 -0.059628084 0.39784908 -0.8683068 -0.4307185 -0.38820344 -0.9150247 0.43427706 1.2562661 -0.4782955	Iron(3+) sulfide is a member of the class of iron(3+) sulfides that has formula Fe2S3. A black powder, it decomposes at room temperature to give iron(2+) chloride, hydrogen sulfide, and sulfur.
46179749	5.8784957 5.760504 -3.1969447 -4.4219346 -4.8555756 -8.697735 -6.1241136 -0.98574245 0.330275 9.235455 7.6339374 -9.550374 -1.239636 10.910167 1.3825078 -0.5443684 9.0100355 -2.3156502 -10.832087 6.9706526 -8.986128 -8.8610935 -7.9729366 -2.6666071 -8.740026 1.1814895 0.95794785 17.60158 -1.5591747 -7.061036 1.3544934 0.76643586 -2.8293152 7.9807005 11.472808 0.8038023 -3.3047032 6.2680955 -5.7431493 1.0224137 -3.4843876 1.6802485 9.796221 -3.1922119 -3.5019803 -5.232357 3.2811408 -2.301871 -1.896068 7.2415514 7.9177656 -3.7766757 6.0648785 0.3807286 2.3917096 5.5263314 2.4933379 3.5760622 -2.6759925 -1.6678 5.1187897 -9.198882 -2.0405982 11.980184 -3.6924472 -1.5129068 4.361184 5.582942 3.7106533 -3.0844 -5.992845 4.016305 -7.511253 0.32721612 3.474204 -6.526885 -3.8113997 10.567122 4.1161747 7.147079 -4.9661193 -1.7456479 -2.1903315 9.538181 4.000177 -9.55276 4.536163 -4.10793 14.665508 -5.9126577 4.043021 -1.1506438 -2.1602945 1.9727786 -2.8304925 6.984691 -2.2300227 1.3511598 -4.3705716 -1.3510575 0.11607632 -8.237886 -9.373295 -0.68423617 5.2830663 4.8149147 -7.75037 -9.273729 -6.8437195 10.599626 -10.149147 -0.16989133 1.6293722 0.99549437 6.669248 -4.96148 0.49483338 0.2509819 6.1449385 8.147786 5.1201663 3.7128654 -4.7418804 -2.2559311 7.4087524 -12.997255 11.942918 6.9915247 -4.777382 8.542274 8.737011 0.19360349 -10.608889 3.079777 8.282498 1.610319 5.817198 5.7487965 9.646975 6.7797747 -7.397272 0.2928472 -0.55092466 5.69321 2.7987638 -7.6370363 -6.4165936 5.4276876 -5.167187 0.32548416 -3.2918277 -3.8848681 -8.734205 4.6176066 3.6572495 -3.0730574 5.237397 5.0073476 7.2045264 -3.536591 -8.065336 2.2226143 -6.8723903 -6.774 -9.077319 -4.4917593 10.383467 3.8840396 -7.5211077 -2.2981641 -1.3328626 6.9974437 0.912855 2.5870593 -2.1155531 -5.515457 2.8003447 10.116342 -6.3553195 -2.2160244 1.1031314 7.227838 -7.231968 -0.18704368 7.4732323 1.3753695 -5.1304774 2.7541504 4.6477942 6.827521 7.703739 9.0689 4.495026 -8.199785 1.5816069 1.0116599 8.739228 2.540523 3.1083643 3.6709337 1.7851902 -0.5875589 6.2566166 8.594096 4.613925 5.3684196 4.2025714 -0.12085177 3.1505 6.678587 -1.4565082 -1.3962929 -4.961496 -7.5262995 2.0782442 2.8302674 -1.0688249 -3.478566 -0.3378753 0.13608178 4.5036774 -6.261239 -4.3748426 0.7319819 -3.5170524 -5.3953166 -3.0403159 1.7038705 -2.6165495 7.019243 1.0627213 2.1093876 2.4274142 -3.6874673 3.569956 3.6260967 4.629668 0.55382645 -0.8261678 -8.780272 -5.997541 -0.3951117 -2.7887685 1.420369 -5.5298004 -1.4573156 -1.136594 3.8065689 -4.5973825 -5.3630743 3.7331429 1.280692 -1.8209889 3.6550674 -0.6687317 6.864318 5.9679136 -3.1294808 0.5772465 2.661343 -5.0877547 0.58541214 -5.783312 1.2683077 -3.7539065 -2.8017344 0.7229304 -3.7922292 5.344825 -1.3046733 -1.9070206 -4.283658 -4.5321727 6.523069 9.812413 -2.3894906 -0.2040205 -0.7971771 -0.3626833 -8.376968 -12.465235 -3.593522 -1.1176947 3.8524346 3.759497 -5.866656 -10.129346 -1.4834254 10.453397 3.937523 4.4098086 -0.018229976 13.744573 -2.997067 -4.3722143 -12.38558 2.416598 -3.3434305 0.9162413 7.4445295	Methyl spongoate is a steroid ester that is methyl (5alpha)-cholest-1-en-21-oate substituted by an oxo group at position 3. Isolated from Hainan soft coral Dendronephthya studeri, it exhibits antitumour activity. It has a role as a coral metabolite. It is a cholestanoid, a steroid ester and a 3-oxo-Delta(1) steroid. It derives from a hydride of a 5alpha-cholestane.
5288743	-3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.8204045 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050887 -18.814167 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.470148 2.0028827 -7.3593216 3.0551581 -2.3432438 4.1032004 11.104005 21.169403 0.19313955 -6.791571 12.531484 3.3900175 0.27957863 -14.058363 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604295 12.765242 1.8578577 18.888317 0.13692938 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356168 1.573558 6.682793 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320815 5.235711 0.20912445 -8.515176 -20.865133 13.982512 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194481 -0.50835365 -0.63993895 4.3442273 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.5699625 11.990113 -0.7918538 -17.53771 -0.68950176 11.661287 5.105915 -1.4943488 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235925 -0.11029625 5.8907065 -15.353362 20.516407 26.683117 5.5546026 6.699165 -4.364278 19.973494 17.067009 -10.590509 0.04394277 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.1148357 -12.43861 5.012711 0.21614577 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551533 -11.084051 -1.0843719 7.4346123 -3.4042692 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.97272027 16.554815 16.061743 -3.8279226 -2.1670516 -13.540986 2.791122 -12.452092 0.3119548 1.3533102 -4.8303947 4.3246765 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937423 1.5452788 2.6700692 2.8579865 1.4173591 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276874 -2.8442116 0.7935835 -0.20725212 10.266161 2.808643 -2.8236964 -9.599147 -4.775314 -6.601723 10.438602 -3.0960484 0.46708816 6.4870367 -8.092991 -2.9375012 -1.3452017 -0.98474777 12.499078 -5.117874 -12.32497 -11.976738 3.8907154 5.6877527 5.9479184 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.570318 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682803 3.3170168 1.9003752 -8.680937 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.244109 9.2020035 6.9119062 12.634853 -2.5598238 1.4023803 1.0362085 1.3544114 1.3557963 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277057 -3.5611424 2.8585973 0.028369352 12.695849 -11.488305 -7.4234776 -4.991064 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc is an amino trisaccharide consisting of two D-mannose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. An intermediate glycan structure of glycosylated proteins It is a glucosamine oligosaccharide and an amino trisaccharide.
439591	-1.032024 7.099738 -3.2724414 -2.1472216 -4.812772 -11.703081 -4.927187 -0.8750107 8.178128 2.7699022 7.7315655 -6.6085157 -5.907523 19.657988 7.5857153 -1.2378578 16.982777 -1.199667 -26.153536 7.655365 -4.340037 -17.515625 -4.539587 -3.1079464 -2.069685 0.61337066 -0.66688454 15.680226 -1.6490031 -4.093925 2.713721 -3.4718099 5.7317705 8.577115 12.553022 1.4249194 -2.213605 7.3022265 -2.9018493 -5.004238 -3.789378 3.370022 -0.818619 -13.182561 4.2333927 -6.2445993 6.417316 -5.4894853 4.230811 12.025578 7.8640294 -4.996946 8.210951 3.6404488 2.4693663 10.273688 -12.195066 -0.27338085 -6.7100453 -2.7584844 0.485778 -3.1323085 -4.8695126 9.514597 -3.1131432 -4.08915 6.488764 13.893491 -1.0982113 2.1604419 0.28591582 -2.3968823 -8.25098 0.9104396 2.1595192 -7.2595487 -11.045331 19.88653 13.181176 14.261123 -6.436828 -5.4056926 -1.7436086 3.9717 3.0118563 -5.915953 0.60824156 -7.758294 15.031757 -8.793066 -1.2335069 -1.5519279 -4.4680595 -0.19331637 -3.6791244 7.106162 3.4048483 5.9787145 -0.8593098 -1.012229 6.7967525 -17.53831 -15.110951 1.4462849 13.722271 4.797862 -0.19583811 -6.609496 -0.8069631 -1.2342056 -9.816917 3.5941675 2.0927064 -3.2430508 18.252996 -8.846294 -1.8047106 -5.2846937 8.972719 11.91577 6.77496 3.6087499 -9.635987 -3.1376436 12.851814 -17.549229 15.932636 5.596332 -12.500388 8.990688 1.7164109 3.4442184 -17.793287 8.619672 25.269474 7.821405 3.27073 0.36655587 10.492721 20.793674 -5.8389697 -7.2287264 -5.8587193 7.2009087 11.184511 -5.392503 -7.393246 7.689068 -14.107363 -2.5935135 7.8422103 0.2301953 -25.299784 5.773425 -6.197183 1.9127698 14.364613 4.663102 1.1447995 -12.97506 -9.55339 4.758223 -4.320206 -5.926099 7.8044405 -4.59392 23.259089 9.7327795 -8.899565 -9.030869 -0.96412975 10.250023 7.6909313 -5.7861834 -4.9156823 -2.0206525 5.2889113 5.791499 -1.4628 7.1843247 -3.504797 -1.9950186 -16.77946 -5.497548 3.3498569 -7.6232166 -8.76603 5.623232 3.5938787 1.6116703 4.338084 4.880496 1.5322663 3.4507089 -4.4843907 -0.8260475 6.4055653 -6.6064444 0.14008388 2.1992667 5.3042254 -8.805333 3.3030238 11.697862 3.5378928 1.3031251 -0.16913062 -3.8772535 5.3243346 4.4025946 -0.37318844 4.816093 -5.0364666 -7.184145 1.2519624 2.8981595 5.328994 5.5100293 -3.2060654 -1.5084276 1.1266353 -12.105211 -0.9256977 2.4156866 -6.6140833 -9.423533 2.1751506 -6.5194435 4.617123 -4.1710906 7.5602684 7.190361 6.222611 0.33971244 -5.1042023 -2.0283954 0.7558433 -0.33559567 -5.1312895 -11.152089 -1.8355238 -10.083339 -12.125167 0.28347543 5.768493 -1.8730423 4.3229275 -0.18799587 -0.48356032 -6.3888845 6.268493 7.128674 0.05634053 6.796731 -1.0193118 1.7385122 6.6118135 -12.087957 3.251389 -2.0926087 -7.6501346 -7.2197795 -5.877902 3.892026 -8.400664 0.60079956 3.1155224 0.4073457 5.718692 5.539637 8.520715 -7.4707375 -1.5889463 14.460628 13.891523 2.8498712 5.7932706 6.4650555 1.940976 -1.7070482 -20.24187 -9.333786 -7.8704753 11.00814 7.2135763 -13.267203 -6.442778 -1.536278 17.906767 4.5133348 -1.2583001 -4.9568577 20.996738 -1.8891368 -0.7259432 -14.619792 5.074159 -5.9318933 3.803435 9.438963	Xanthoaphin is the product from the treatment of protoaphin aglucone with protoaphin dehydratase (EC 4.2.1.73). It is an organic polycyclic compound and a hemiketal. It is a conjugate acid of a xanthoaphin(1-).
46931140	12.921736 42.722107 18.244394 -30.108435 -7.9879847 -64.63689 -4.7268033 20.747543 9.421597 21.321056 24.679386 -33.576885 -19.12938 -0.03508216 -1.5746713 -14.681691 10.308838 0.47287595 -76.2167 34.246582 -40.683002 -60.573708 -33.136147 -47.75938 -28.535143 27.329762 16.739695 43.561623 -16.088236 -34.132046 8.714504 -34.291897 -6.9553704 39.99138 56.99862 18.209791 -20.605581 65.87575 -11.826254 23.112438 -40.092422 -2.3931623 6.661309 -9.289568 -38.347015 -2.096467 -8.637852 23.274216 -18.187397 56.459965 48.86296 1.2209052 36.719765 22.776142 40.129395 -10.890437 4.7460365 25.525301 -13.100684 -15.063454 18.081589 -50.02941 11.739244 62.877098 2.2801778 -2.2755506 22.120865 0.83068126 15.926642 -20.23222 -2.1597369 8.165051 -46.90319 20.92341 -7.937769 -4.9581947 -39.77213 41.685326 6.134007 19.571436 -47.365685 -31.590322 -7.5731063 22.076777 22.135143 -20.059061 32.827564 23.066685 57.70402 -14.346686 5.7080355 14.473233 5.3834634 7.6612005 -8.188735 7.886156 29.46291 -2.8454585 4.944298 5.0844107 42.97748 6.7027645 -47.401947 -14.797707 -7.5354996 16.4679 -7.0356812 2.2161534 9.663431 45.659817 -35.344795 16.450186 -15.94256 -2.0255415 49.917587 -17.77423 -16.468058 19.279545 45.781815 35.577816 47.82278 15.031145 -58.971996 -13.624726 30.017721 -76.04503 54.838333 61.053703 -22.380861 34.85491 34.085823 -1.0425966 -55.69912 50.58246 72.30968 -4.057136 22.308014 0.9977853 83.24899 25.953087 -29.345152 -3.1912944 2.371182 31.58825 79.11045 -69.3994 -21.863577 67.74881 -37.173416 8.584601 18.085077 18.564415 -49.472538 8.714386 -3.1975358 27.921217 65.11193 59.18415 76.59697 -12.151461 -66.51144 2.4558268 -40.09821 -23.899189 25.003819 -15.645462 82.88749 32.1699 -48.583664 21.405527 27.923454 49.249252 20.41622 -7.789031 -17.199923 2.5618339 79.28047 54.524147 -32.007347 -42.35669 -14.667816 3.1207757 -42.295193 12.76059 24.316277 7.981052 -5.796703 -5.0558405 34.67364 27.9086 31.002628 56.106598 0.918236 11.4191265 -3.613153 20.792364 24.039165 20.566504 15.754078 4.709742 -25.81696 -3.1671658 28.262634 46.435513 25.124657 -19.858635 10.961704 -3.409694 10.45419 30.176704 4.1293144 -11.073045 -8.062012 -25.87094 -6.8577695 10.881744 -28.67413 -9.574971 41.137882 -14.729268 -9.077066 15.054052 -19.980387 44.20838 -72.090485 -20.898663 -32.127125 19.966188 -16.947851 33.64945 4.842271 20.173058 -9.115292 -16.55133 11.880229 -3.0834734 57.050175 0.074928716 -45.862732 -23.058283 3.9585385 -8.888085 3.6165967 -15.081642 42.0496 3.2803648 1.1533949 -15.33479 -21.559849 11.155645 35.562904 10.30338 -15.491096 19.270596 11.43023 11.771784 22.495901 -52.536 -22.694124 -1.1724056 -10.092301 -29.585466 10.42153 -14.547369 24.867718 -10.067435 14.562605 -7.285038 46.77404 -22.41534 -4.1923413 -0.13046283 3.2860813 9.513307 48.253292 55.33207 -11.346799 -32.56293 24.381908 2.2738366 -14.159381 -8.488028 -9.39727 -0.94523644 45.113647 -13.025696 -11.638616 -10.866264 36.679573 9.4489155 46.177856 -16.766548 68.225586 -14.432104 9.032949 -70.59352 -0.35087872 -12.087738 36.320965 34.536892	(KDO)4-lipid IVA(8-) is (KDO)4-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is a conjugate base of a (KDO)4-lipid IVA.
5280682	-4.646596 1.8812878 -1.348837 -2.0164776 -0.4231167 -8.470324 -6.5294733 0.36026073 0.7774562 0.52308863 10.350104 -10.759547 -0.34785873 16.835684 8.850207 -0.08777271 6.1058836 -0.47200355 -14.231864 7.9871664 -3.188483 -5.29703 1.4923687 -6.0108438 0.2381029 -1.5516822 -2.396904 10.228131 -2.7470984 -1.9667399 1.9163682 -0.6501518 5.5633287 5.1866508 1.5952411 5.0841594 -0.5395024 2.7164586 2.2250326 -3.2187803 -0.04885587 3.770291 -2.961802 -9.004767 5.0632825 -5.8034363 9.052534 -6.6632133 4.1337185 7.932484 7.1276464 -2.3254995 3.568367 5.1972666 -0.8548388 2.7794385 -5.9177127 -4.7321134 -4.6923184 -2.738619 -4.2135496 -3.0722353 -4.1178 4.026234 0.024595 -3.3477483 1.6219548 1.696601 -0.16263133 5.6707315 3.5419261 -2.3863215 -1.0719396 2.2763 -3.0120914 -4.511443 -9.110705 13.739422 8.877661 9.346178 -0.36304504 -5.9127936 -0.3060978 -0.2598023 2.4520621 -1.1610283 -2.8435888 -4.4828935 13.140602 -4.4749155 -3.1733744 -6.9309225 1.2244962 -0.27164042 4.2232766 1.7240586 3.130703 0.20842788 -2.5635395 0.24335125 -0.4744339 -9.270841 -7.937303 -2.9445062 4.580871 3.8678823 0.6564918 -8.259678 3.2279058 0.3266539 -5.5639615 -1.8451068 -5.219032 -0.52185035 8.518977 -3.8704824 1.215525 -1.2645327 3.0452466 6.482607 6.033342 0.6815235 -4.679155 -1.8979377 9.099627 -9.252501 6.9878383 5.0733395 -7.6789484 2.763002 3.4567018 1.8538793 -9.560434 2.0146744 11.854796 6.6533165 -1.9380212 -3.011439 3.8752036 9.531042 -5.1097145 -2.5614333 -4.1322193 4.875967 11.68211 -8.144458 -1.517048 0.4287476 -5.9048443 1.4481083 9.06863 -3.0996342 -15.860157 4.101813 -4.519354 4.7623444 7.106935 0.89360833 1.8544055 -9.338191 -5.3463655 0.6490427 -2.276386 -3.614571 12.953047 -4.2728105 11.815345 7.4260726 -3.3231487 -3.861331 2.7989163 3.6156905 6.3861866 -2.7780168 2.5146835 -1.6944143 5.124286 2.2921944 -5.1194615 2.4627028 4.4647117 -1.3808326 -8.709482 -4.41566 4.4961486 -3.4351745 -7.2231836 4.8741026 0.2891567 1.5345516 3.7878685 -2.391848 2.0064554 0.073085934 -6.4597125 -1.032145 3.4035864 -3.7575216 -1.4344106 -2.0888534 2.278942 -7.182574 2.8496614 3.4332173 -0.5181697 -0.0499612 -2.8777764 -1.3079565 4.620565 2.7950118 -4.109183 6.0203695 0.14196597 -0.63713473 4.6079016 1.7520913 -1.2574903 7.056177 -1.1019307 -3.7024117 3.5415006 -9.346681 -6.165233 -1.4650707 -6.6617074 -2.547539 9.972374 -3.1563265 2.339073 -6.162877 4.530886 11.230534 1.7638612 -3.9853792 -4.0013614 -0.10630274 -2.6727061 0.70999026 -1.3405159 -2.6240299 0.6492975 -6.0771255 -4.5672092 -0.9731921 2.0562162 -1.5759319 4.994224 -1.1710701 -3.1500807 1.1732486 -0.99803334 5.517889 6.756518 -0.04115294 -4.2622714 -0.91032964 1.9026347 -7.0994644 2.4186504 -6.891834 -1.8829303 -6.58606 -5.9971147 5.8408785 -7.4457326 0.17065358 -2.2185218 0.9513871 0.07232321 5.8545957 4.844037 -5.06691 0.30910152 11.179361 11.447502 -2.2562437 5.769899 5.588774 4.2833934 -1.5732052 -11.550814 -7.6552515 -8.682623 8.132401 7.1839676 -5.6251802 5.280283 0.21210961 7.9820333 1.2316101 0.5908586 1.2352314 9.473993 -3.4894755 3.4408715 -4.5842085 0.5161472 -2.1058762 2.498859 6.7499866	3',5-dihydroxy-3,4',7-trimethoxyflavone is a trimethoxyflavone that is quercetin in which the hydroxy groups at positions 3, 4' and 7 have been replaced by methoxy groups. It has a role as a plant metabolite. It is a dihydroxyflavone and a trimethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',5-dihydroxy-3,4',7-trimethoxyflavone(1-).
16755648	3.5020852 8.309943 -1.6803505 0.0015871227 0.120889425 -7.817614 -0.22619815 6.3805313 6.968576 1.8394179 4.5556693 -5.9597864 -1.114248 10.774479 0.63513565 -1.8486484 4.300295 -0.3395921 -14.8544035 7.189938 -4.8668804 -8.053406 -7.1447506 -2.7402272 -5.6173882 -0.17275015 -0.6351546 6.416616 -1.5792645 -6.2945914 -0.58109343 0.011686593 3.3808208 5.0964465 8.189467 2.6430426 1.3717542 5.0671678 -2.575183 -1.87289 -2.871311 3.2915847 1.108665 -3.5209396 -4.55014 1.7586356 3.0088518 0.4238243 0.8431736 1.4556223 6.91846 -3.983711 3.3479826 4.2884398 4.649499 -3.4602015 -1.9384143 -3.2215438 -5.398434 -1.4898267 1.4812927 -0.7468903 2.2013516 4.6466093 -3.5012257 0.41320696 0.5428335 4.411904 2.4380655 -2.0779617 1.5571133 2.3420274 -6.1144147 1.2838954 -0.3693235 -1.3322884 -7.3522058 5.612046 4.260571 3.6333976 -2.4586558 -6.345874 1.9108475 2.4472702 -2.6481028 -1.628416 6.930457 2.6017258 5.3172317 -4.844237 -2.3345668 0.41040796 1.8103809 0.96168196 -3.8959177 1.943126 5.5583196 -0.79870677 0.6015623 -1.2619543 0.9448317 -0.4968224 -8.753977 -1.2348309 4.6331954 -0.68188566 1.9797077 -3.079249 1.0317765 6.228724 -5.1825666 -1.3861238 0.31265366 -0.6976774 7.8620524 -2.286628 0.08610045 -1.4956019 5.5479565 4.048989 6.64573 -0.59977096 -11.718721 -2.8680382 5.369023 -8.883069 9.97101 4.077916 -0.5837774 6.6199384 3.8886552 1.5371289 -9.647281 7.2019544 12.838742 1.5800304 7.953564 0.81481683 7.456196 9.837719 1.3513345 -1.8385322 -0.22484818 4.092233 12.003777 -3.0152926 -2.6103501 10.997471 -6.227941 0.59324694 6.407858 2.153444 -13.481534 -1.6388866 -1.2640395 2.3835514 9.233191 6.2708464 5.5149045 -4.2672997 -5.8111715 -0.34506986 -12.241367 -1.2926455 1.851128 -6.2292833 12.77065 4.6307273 -6.8741117 -2.45481 3.2185607 2.4227285 6.5298996 -3.5107446 -0.003154561 -2.3378904 8.605176 4.855953 4.277491 4.390103 -1.6840769 1.1518025 -2.9611998 -0.730865 3.608742 -3.250991 -0.47712505 -1.4519601 0.69781506 -2.3694727 5.5532513 3.7465143 0.7186815 -1.2122686 -3.272532 4.590363 0.52125895 -2.9279726 -3.421234 0.9448061 -2.0821526 -4.538334 3.809676 5.617222 4.395769 3.2088778 1.2446442 -4.0568786 3.6963878 5.238993 3.465786 1.9135897 -2.7349138 3.4904804 -0.76736885 2.770923 0.6598115 3.5347905 1.6398718 -3.4230359 -2.955793 -6.722839 -3.610885 1.710026 -4.75815 -6.664385 -2.210788 -3.1240957 1.2283758 -4.1129904 0.87972337 4.1874666 0.6500261 1.9101675 -3.470245 -1.0653666 5.3808994 -0.38246518 -1.3532339 -2.6024108 1.343997 -5.2727566 -4.4683313 -1.0739632 3.7150874 -1.3698736 2.3257976 -0.9019089 -1.212987 -0.6352607 3.5820503 3.753921 1.0318818 0.5591789 0.101468906 4.4072676 0.19221339 -8.354815 -2.5289724 -0.7383958 -1.7851775 -1.5968335 -2.841933 1.8567911 -1.2174172 -2.2957911 1.844097 -0.64271516 0.6709448 -0.43866614 2.5750775 2.4605842 2.8367407 -2.353792 7.760467 3.411823 2.9796135 -4.7845488 0.3807345 0.8266035 0.6496111 -5.519676 -3.813168 1.1458638 3.4087138 -7.2635217 -2.2011328 -2.3957615 4.424291 0.2534791 0.09415175 -3.6850002 9.9077835 -3.8038025 0.18829726 -5.7782245 -2.9606981 1.0040761 1.2429061 3.6117096	DTMP(-) is a thymidine 5'-monophosphate. It is a conjugate base of a dTMP. It is a conjugate acid of a dTMP(2-).
10061772	-2.6106343 5.8355255 -2.802886 -1.8160168 0.5153243 -7.4249797 -5.751262 2.3231113 -2.7025099 1.407029 5.3808594 -6.2945385 1.0736103 8.757919 3.709499 -0.50027025 2.4510567 1.5600895 -10.047023 4.095156 -3.690029 -4.0667934 -0.5380556 -5.694205 0.6484227 -0.40983006 -0.006263323 7.393266 -1.3527987 -2.609975 0.6188797 -3.3578086 2.6740885 3.3261416 0.9647339 3.552386 2.393883 1.3136297 -1.4616771 -1.1900074 -2.8803554 1.8564404 2.1989279 -4.1577125 -1.0878172 -4.4602427 6.5517793 -2.5415516 -0.0018377006 4.797601 6.604964 1.5474154 2.9029183 1.9304799 -2.2943015 0.59033096 -3.7763977 -3.4798758 -2.3804708 0.04637065 -2.9034653 -1.3953995 -1.4195747 2.048746 -0.8387772 0.57607114 1.3707023 1.6295059 -2.1358504 3.4087496 1.0972376 1.6465893 0.1743058 1.5202545 -0.99647236 -2.5459442 -5.3109794 8.505813 6.347213 7.153465 1.2007093 -3.432305 2.3532214 -0.0016736463 -0.8247064 -3.6763732 2.291416 -2.8551917 8.409866 -2.4305959 -0.6457376 -6.8148108 -1.3758414 0.7932234 0.25067505 2.00902 0.66369647 1.1614759 -6.2560487 -0.6873627 -0.37184337 -4.913849 -7.318292 -2.929383 5.7899485 1.2528949 -1.7528278 -1.9753673 1.1383394 -1.2111961 -3.2250483 -5.1599393 -2.6381075 -2.145257 7.232504 -3.7629998 1.9994395 -0.4075302 2.1317713 5.1993566 1.2744089 0.6506719 -6.3194504 -2.121336 7.25602 -5.944274 4.0202827 6.029265 -1.821361 1.5359684 3.584108 1.8970579 -7.17304 -0.21849927 8.218971 3.5971725 -2.0353734 -3.3070304 1.9035592 4.219986 -2.2791648 -1.1652318 -0.21467832 4.383483 9.671531 -5.258671 -0.78908694 0.9019527 -6.1647596 0.9422269 8.208988 -4.614012 -13.246977 3.0779786 -1.5764921 0.7094711 5.402555 0.28876892 -1.2808205 -7.398043 -1.316887 0.19788109 -2.1467073 -3.319782 4.802882 -1.5080982 11.642209 3.2835746 -2.4903336 -5.317864 -2.0311978 0.56084865 6.4413443 -1.8446586 0.8393376 -2.425042 3.9800467 0.45159528 -4.348195 2.087794 4.423204 -1.1373707 -7.5811186 -2.2611217 3.021303 -0.72599435 -4.8977885 1.978905 0.7039867 1.025033 4.468553 -0.6386054 -0.17473796 -0.9483918 -5.61057 -0.75087154 4.4723883 -1.0300493 -0.67941856 -0.09853487 1.7786398 -8.735483 1.8905549 3.5883727 2.155258 0.39251065 -0.59698 -3.0453653 6.233416 1.8311402 1.4568397 5.0435004 0.8026536 -0.26935855 2.0659318 2.2710245 -1.7663418 2.768324 -0.4811046 -3.947367 2.3427713 -9.128312 -4.450677 -1.3257076 -7.153535 -1.4178208 4.3920503 -1.6819857 0.10921043 -1.8562744 4.0238867 7.9309645 3.5468307 -1.0976379 -1.8880539 -1.0165559 -1.8034004 1.057055 -0.2138763 -3.4051476 -1.0595852 -5.820356 -4.2966175 -0.21375373 1.9602182 -2.6438763 1.5455471 -0.67212474 -3.9179888 1.0190374 3.3053067 7.64103 1.5537074 2.046138 -3.1962411 -0.24431027 3.7314224 -5.024402 -0.62071645 -3.3525333 -0.988672 -3.633773 -4.2227755 2.3532317 -6.3278613 -0.96938354 -0.15923053 0.6420331 1.9738595 4.3128467 3.0025668 -2.5512173 -1.7198416 7.3292894 9.692394 -2.2589014 3.7082453 4.355685 1.0502992 -0.6850356 -8.884626 -6.8816886 -4.0889344 7.843914 5.867257 -3.8374887 1.1025513 -0.5062752 7.0737386 0.6835074 0.49401772 0.8627443 8.069434 -2.8260453 1.4423456 -5.5893493 3.1256075 -2.7196653 1.0037862 4.3874817	Hydramacrophyllol B is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a (R)-hydroxy(4-hydroxyphenyl)methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is an isobenzofuranone, a gamma-lactone, a member of phenols and a secondary alcohol.
5283101	2.689821 8.051433 -1.2874342 -3.6987503 0.27227178 -6.3564305 -4.470485 3.0009267 -5.5154624 7.4204574 5.991083 -6.0685825 -0.28414112 5.450032 3.1127827 0.37277514 5.0550747 1.2795494 -14.694955 4.9961133 -4.699339 -7.4274707 -2.5714624 -9.903353 -5.6884317 8.154038 2.9129086 11.620219 -0.9184561 -7.062896 1.9695773 -3.1675286 -3.2942426 8.588171 14.566227 4.3892126 -3.3857224 10.394582 -3.6599221 0.99953985 -2.677358 -5.6865907 1.9378512 -0.687199 -7.332547 0.91865927 -0.35428873 1.5287795 0.17944264 7.5383987 6.2033463 -0.8801459 8.109914 2.5865734 4.4038672 -3.926257 0.639098 2.2235954 -0.46346483 -4.588037 -0.90445006 -7.2491007 1.7289448 13.4516735 0.8079169 -2.1170938 0.8939814 -0.79748356 1.3006942 -8.531708 0.5410532 1.0717101 -7.0067005 3.6947262 0.3999389 1.0832398 -4.4302096 8.560097 4.414867 1.3459642 -6.19001 -0.8749644 2.1715167 7.20537 3.1576595 -2.6081793 3.5504327 -0.5047569 10.05581 -6.0580153 2.6179419 3.346649 4.690015 -2.702839 -1.6752564 1.1636139 -1.3553375 0.29848033 3.7243803 0.32083556 4.614579 -0.58545864 -5.3293533 -1.50303 -0.53479093 6.787441 -2.735823 1.3298851 1.3350847 7.441243 -8.675241 0.37694526 -7.425507 -4.9117193 3.712383 -3.1032627 -4.9764233 8.105383 5.3279905 7.953145 10.481301 3.0525289 -2.669999 1.1507765 7.114039 -17.561478 9.555688 10.60212 -6.516179 8.100679 9.724336 -3.4762192 -8.807166 4.791841 9.806492 -2.0804825 4.4649715 0.9979616 10.668733 3.431744 -4.8130302 1.2525842 1.4094396 4.6712003 8.283645 -9.646014 -3.417266 9.017182 -9.170325 1.5240258 1.6925609 -1.475725 -10.4369955 3.9302104 -2.799337 -0.5942888 5.032871 7.5221186 13.317412 -5.1400104 -11.590618 3.322326 -5.0877504 -4.3194385 3.5793529 0.44650668 8.842481 10.388935 -5.064478 5.0956783 1.8879553 9.297663 0.4583016 2.7932415 -0.9865402 -0.8584836 11.087989 6.77247 -9.07433 -4.5554504 0.24196719 2.0093188 -8.773653 1.16472 6.3485036 0.9595832 -2.065871 -3.1476226 3.3659348 5.657087 4.3381176 9.801873 0.18842131 -1.2224064 3.1371922 5.326762 3.7591279 3.8002687 4.553973 4.388057 3.2362626 0.07236106 3.25872 0.53352046 4.9346027 -3.849876 0.18580101 -3.6809416 0.47225326 -0.39325145 0.071172014 2.2913814 4.6353188 -8.024414 2.2634342 1.4937723 -0.86997783 -2.7823982 3.082794 -4.9258976 -2.1490693 2.0843186 -2.8111181 5.494255 -12.031165 -1.2555046 -7.9617004 1.0263796 -3.0628088 4.163476 4.8205595 0.55020994 -0.60914695 -1.761424 1.4073795 0.45884103 7.3076773 -2.002651 -6.057475 -5.3958855 -3.6458595 -1.57165 2.075176 -2.0716257 2.3999758 4.11998 -1.8024693 -1.2989014 -4.3747563 5.0172873 7.7860622 0.20306489 -1.8165976 5.553242 4.1702847 -2.7819169 8.130962 -6.4571285 -7.752953 -1.8353573 1.9208243 -2.6792588 -3.267133 -3.4442415 2.835733 2.5384266 7.2195296 -4.4433775 8.708717 0.3347579 -4.365002 -1.9643135 -0.51724696 0.5266987 4.6594224 8.268593 -2.489502 -2.2354107 6.1550455 -5.6315303 -6.7767262 0.25373417 -1.926855 1.5269675 5.669798 0.7464268 -0.6597353 -3.4274073 7.6079006 5.974871 2.4827247 -1.6290643 9.765321 -1.5943447 1.1576973 -9.520087 4.516001 1.461334 4.313771 2.6880171	Prostaglandin F2alpha dimethylamine is a member of the class of prostaglandins Falpha that is the dimethylamine derivative of prostaglandin F2alpha. It has a role as a metabolite. It is a prostaglandins Falpha and a tertiary amine. It derives from a prostaglandin F2alpha and a dimethylamine.
123131565	0.7897806 1.1916524 2.4544735 -3.7927146 1.1014961 -5.103782 -1.2974156 2.1861274 -3.1195192 2.9139254 3.9693263 -5.3847933 0.27829498 -1.4922618 -1.1189811 -1.9889905 -2.8387294 0.71893513 -3.9425657 0.5416381 -5.767556 -3.4643419 -3.371216 -7.8961363 -1.0593777 5.6398787 1.1821314 4.5195694 -2.4453402 -4.1196055 -1.0086625 -4.3844266 -0.55853605 4.438723 4.213757 2.2115817 -3.9889252 6.155091 0.29014045 5.793715 -1.4097252 -6.0959024 0.32473236 1.3776147 -4.7596803 0.39459038 0.032315254 1.2385286 -1.5779423 3.5078921 5.224633 0.19023478 3.3703399 3.4125566 3.751087 -3.3006094 2.3320081 -0.49052662 -0.84919494 -0.8148497 -1.4461765 -4.891063 1.2793647 6.294465 0.15970966 0.89624316 -0.35691094 -0.30637938 0.15714942 -0.91571623 0.22152914 0.66636324 -2.9662008 1.0156543 -2.5584097 -0.112754405 -1.9847277 0.050287187 -0.7778884 1.3362288 -4.285908 -1.2413313 -0.5172603 3.5489383 1.5908982 -2.106843 0.9785907 2.9009905 2.2634695 0.49366206 0.058102608 4.046338 1.4275723 0.43986678 -1.9313403 -0.21359226 -0.2780474 -0.8102517 0.94173187 2.68306 1.9605243 3.204824 -1.675416 -0.5077717 -3.5748012 0.79854715 0.9522326 0.4219451 0.7602813 4.8367386 -2.241764 0.34055847 -4.2135487 0.22813919 1.1857392 -1.8912526 0.8865955 0.84317917 4.636778 3.9040403 5.033519 1.9888874 -3.6140888 -1.0597416 1.1586077 -5.852643 5.2221155 5.357988 0.14558059 1.1071577 6.0095744 -2.0072725 -2.7508616 3.153938 1.5722861 -0.40903494 1.6863836 0.6259933 7.201503 -0.65414643 -2.4445298 -0.004825093 1.8775358 5.358423 6.6253242 -5.1609106 -0.7763225 5.3027296 -3.3629394 1.2597625 0.046526432 1.3962924 -4.150365 0.26581758 -1.085114 0.2967671 2.370095 4.074281 5.6716237 -0.29386136 -6.0192075 2.2164757 -1.7831533 -5.2243433 2.7378275 -2.4147046 3.0529852 4.6828675 -3.9540422 4.060122 0.4744564 3.9573119 -1.0813191 -0.2687241 0.41740635 -1.9622575 7.347643 2.988948 -5.0843344 -8.479058 3.6147642 0.7970536 -2.075855 0.54480875 3.323396 1.2985135 -3.234585 -0.6303916 3.4053166 5.1801405 3.6361036 7.042428 -1.5777321 -1.9811232 -3.7142882 1.5761849 -1.0040708 2.6419964 3.474998 -0.20280537 -4.7487974 -0.84875864 1.4912597 2.770234 -0.71517265 -3.0919123 1.7857542 0.3756071 1.4300462 1.0867324 -2.8047013 -0.6132356 1.241807 -2.8430066 1.8345573 0.5654716 -4.9225974 -0.5863751 3.4189544 -0.9486986 -0.7725289 3.39809 -2.2881486 1.8434192 -9.826461 0.25411543 -1.8436142 -0.8076052 -4.159423 4.5872264 -0.34880692 2.7938445 -4.1669626 -2.345328 2.0145085 -0.18308099 5.0718846 -0.23133178 -0.033593126 1.8505983 2.0616663 -0.1480201 1.3109473 -2.1396334 1.3965075 -0.758961 1.3600632 -0.4687847 -3.8394978 3.2446811 3.7429616 0.23411344 -0.44214922 2.5508738 -0.37098673 -0.7268571 3.9682457 -6.624785 -1.0883775 -1.4672933 1.9400012 -2.7044265 -1.0382566 -2.99811 2.6478925 1.5556989 2.9839475 -1.7422875 6.9130898 -0.9877979 -2.618633 -1.3974857 3.2204566 4.0518603 3.337203 2.0614102 0.111151144 -1.681468 0.39546305 -4.059723 -2.5848334 -1.7976496 -3.7212598 -0.83847725 5.083857 1.7348931 0.38003582 0.6936459 3.3886967 1.9129901 7.6959047 2.5007586 2.6139581 -1.9778972 0.5973555 -4.1784024 1.0411228 0.17013651 4.028388 1.5417792	L-pentahomomethionine zwitterion is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-pentahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a pentahomomethionine zwitterion. It is a tautomer of a L-pentahomomethionine.
23724710	3.7141395 6.8321915 0.7054964 -5.8488336 -1.1939664 -7.2926183 -3.8911219 2.4451094 -7.945161 5.854888 9.520425 -7.6382766 3.3776956 2.8790178 1.8588223 -4.4676065 3.544363 4.5268965 -11.324999 3.9292157 -3.489609 -3.386906 -0.96722084 -9.187601 -4.8560915 5.843755 3.4329822 11.214249 -5.3371696 -5.819146 -1.3730606 -4.326441 -2.584411 5.663497 10.575509 6.9725266 -1.5277039 8.131377 -0.18932268 5.712589 -0.10089098 -6.3452644 -0.6240175 -0.9465922 -8.206873 1.8163966 -1.2608712 1.5089982 -2.3027978 3.4631948 6.487961 4.6255975 4.6748147 5.3579054 2.35213 -4.0419507 -1.5667629 0.77812815 1.421695 -4.2725844 0.17903742 -8.431904 -0.49544674 9.820301 2.7570932 -0.38158154 1.7844186 0.62221915 4.636552 -7.5958033 4.6944947 -0.5340647 -4.931293 2.580346 -1.0858283 1.0214192 -4.8299756 6.9105153 2.0646462 3.358033 -4.1128545 -0.8724855 0.99076325 9.075895 2.2849095 -1.4113405 -1.9268336 0.26469478 9.123142 -5.4269323 2.8325384 3.537492 6.5393934 -1.4186167 -1.2533243 0.3100595 -0.69529444 0.007942801 0.99240535 3.4091122 4.0622444 1.2481596 -5.468744 -1.8291355 -6.092559 5.766317 -2.0883293 1.090895 3.623682 7.622769 -5.552869 1.0456076 -9.754748 -4.138235 -0.71448684 0.9768862 -5.1168957 5.677625 4.855032 8.665674 11.478109 1.0016992 0.08895792 0.9290276 6.8975587 -15.651717 8.328522 10.58453 -3.8097014 6.942072 8.59807 -5.703698 -3.921658 2.3850603 6.8404613 -4.6222878 2.6857092 1.8108517 11.947775 2.3583102 -4.020801 0.7067944 3.663849 5.3043585 8.852923 -13.04544 -4.616121 7.7763996 -6.0161295 -0.6385063 -0.08662817 -1.8617595 -8.405991 2.7478034 -1.6949135 1.3452277 1.135889 9.076788 12.935842 -1.4058248 -9.731128 5.5000696 -1.5843661 -5.2254853 7.0774207 0.47851944 4.41484 9.200353 -3.4669764 4.626193 0.5300977 8.461614 -1.3546631 3.0847843 -2.1262505 1.8087704 12.981403 4.199407 -7.1906166 -6.3848705 2.3474352 1.5906556 -6.7405467 -0.40206614 6.4519844 3.7449634 -5.291562 -1.2478685 4.1504292 6.864285 3.910705 10.46035 1.1027603 -2.9606416 1.8126009 5.385833 6.191587 3.8336515 6.208082 1.3458558 -1.3960075 1.5483797 2.2707264 1.1169754 3.3962078 -5.1991982 1.1708109 -4.31949 3.2079825 -1.8924484 -2.2243285 2.2879224 5.482124 -8.524558 3.566301 -2.7437348 -1.5742973 -5.427397 6.230325 -3.344957 -2.6954002 7.46743 -4.671571 4.272211 -14.074641 2.9435227 -7.0596504 1.0884615 -4.6452327 5.995384 4.0403237 1.964967 -1.3879172 -4.9313703 2.7162943 -0.79007655 8.124959 -2.8737006 -7.0431347 -5.9781494 -2.6089814 -1.8779289 1.2074318 -3.1466413 0.39283252 4.0738797 -1.4429231 -1.4641712 -4.1080127 7.4792786 7.600586 1.9066652 -1.6119976 1.892171 2.9211671 -4.257106 8.255611 -1.7307864 -8.045815 -4.378171 3.7478774 -5.9891496 -2.689683 -3.1694765 2.850609 2.1200883 7.047452 -3.6150444 7.2851706 -3.021876 -5.3285704 -2.1407177 1.3976719 2.6134837 -0.2330512 10.521579 -1.3046942 1.3287816 5.5240846 -4.667154 -6.903456 4.677129 -2.7111537 1.0576488 7.2012997 5.10957 0.5307211 -1.9948255 7.338508 5.301429 5.783516 1.6950293 4.6918607 -1.277019 1.6792367 -2.8824732 1.9243191 1.2302175 4.157191 2.9609005	(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has R-configuration at the chiral centre. It is a conjugate acid of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate. It is an enantiomer of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid.
5280501	1.5565327 2.950661 0.14972079 -1.6511009 -1.4723852 -3.4553885 -1.6599152 1.4644269 -0.8368514 1.752628 4.5733566 -2.022814 1.3592315 -0.6379537 0.6586969 -1.0446678 0.15459745 -0.20048264 -3.2479832 2.2232687 -1.9909577 -2.6937897 -0.63572097 -3.074004 -3.000131 -0.019823432 1.0637958 2.7591166 -1.5962415 -2.5762837 -1.8134573 -1.2324277 0.51401573 2.0387197 2.4492545 2.5705492 0.39823896 2.2073383 1.1702869 2.0750508 -1.2543614 -0.7469875 -0.42903733 0.08448482 -1.1029207 1.8166527 1.3808955 -1.1699638 -2.3425956 -0.32458186 2.9973488 -0.007468745 0.3289731 1.9685128 1.1196043 -0.1745834 -0.21451207 0.85949945 -0.77799356 -0.2861809 1.2930285 -0.1286734 0.38415805 0.8248211 -0.942207 1.6370034 2.0732522 1.5093753 1.4873471 -1.3634918 1.6818641 -0.0054112524 -1.2828797 0.2024915 -1.4167944 -1.7846141 -2.3366857 1.3844345 3.1357489 1.0521257 -1.6560073 -2.7445965 -1.1326722 1.7311368 1.1966653 -2.393215 -2.949171 0.58607316 1.2420523 0.77593994 -0.15394871 0.022343382 0.6967589 1.4077158 -1.4127357 0.2114084 1.5646234 -2.6370084 -1.5177482 0.35926563 0.9545458 0.11719766 -1.2389754 -1.1542735 -1.4201885 0.15806365 -0.4197183 -1.2408653 1.4654123 0.4643354 -2.0832157 -0.38540912 -1.6294824 -0.85122097 0.4023861 -0.40211964 -2.801554 1.5363398 0.7382108 2.320057 2.1939154 -0.8640389 -0.259241 -2.8169196 1.7572626 -1.8245597 2.6793237 2.6788256 -1.6906737 0.4990058 -0.59392136 -2.7701137 -2.8520775 1.7489808 0.4851997 0.49386412 1.4592173 -2.8474166 4.009913 1.0023241 1.7910433 0.31118768 -0.21467865 1.7348988 3.0849597 -3.0971475 -1.6582813 3.9949157 -0.0035870224 -0.3569526 -0.08670949 -0.8417959 -1.0500829 -0.8211032 1.3707559 0.5226891 1.1475059 1.066934 1.4537834 -0.24515168 -2.812844 1.0789869 -0.61039186 0.071509376 0.9017307 -1.91066 2.931192 3.1749585 -2.8261616 -1.1486183 1.077666 2.4180965 0.9778385 -0.5833521 0.866235 0.29971266 4.568057 1.8098497 -1.0192888 -0.31628078 0.78233147 -1.3155502 -3.2782385 -0.4200196 0.2191242 1.3408127 -2.857895 0.7964944 -0.033305228 0.27061516 2.5796103 3.0177991 0.72196275 -0.83839315 -1.6885382 1.1809641 3.10628 -0.4841751 0.6578638 0.059319943 -2.2760763 -0.37899095 1.6302835 2.045086 -0.60799456 -1.2267972 1.5562576 -1.329575 1.4889059 1.1056973 -1.2045236 1.6214254 0.96224654 0.086559735 2.5476267 -1.576658 -0.5419371 -1.4523832 0.43145087 0.5050416 0.5351497 1.3112812 -2.3447266 0.64015126 -1.558294 0.33515942 1.6582439 -0.64072025 0.32097712 -0.31983727 0.30574566 2.5444806 0.05927424 0.44312537 0.42556483 -0.5522702 -0.8968746 0.10456613 -1.0163491 -0.30421746 0.55010706 -1.5266378 -1.4872186 0.3313874 0.42525056 -0.33261833 1.2983185 0.62789476 -2.5219314 1.1599144 1.0751451 1.9772773 1.5558002 -0.12851247 -1.8096099 -1.5871927 2.7146468 -2.121323 0.31109804 -2.727646 1.1792426 -1.3062804 -0.32701245 -0.44935536 -1.1606418 0.044426575 2.2899108 0.44671544 1.9122146 -0.070351034 -0.056666724 0.46545696 2.6093745 2.9504876 1.6685522 0.1356807 1.3471881 -0.06701568 0.08518112 -0.71715224 -2.989963 1.0633519 -0.8913028 0.41759673 1.3251226 -0.24844246 0.15634032 -0.20385504 0.5531616 1.2664028 3.4331903 -0.17443454 0.37970877 -1.7400095 1.5333703 -0.21144846 -0.18049757 -0.0873504 1.960357 0.9140497	3-nitroacrylic acid is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by a nitro group. It derives from an acrylic acid. It is a conjugate acid of a 3-nitroacrylate.
70678690	-4.146338 60.238564 8.989225 -129.93495 -7.6286936 -128.09932 -22.76374 44.00762 -61.002422 14.070991 59.193768 -107.95428 2.140155 -40.764156 -25.22363 -64.95469 -10.010989 -24.376434 -96.23076 52.916878 -111.41077 -62.744225 -47.215916 -95.106865 -52.969135 26.601576 76.3506 68.53403 -55.113445 -96.577286 14.753287 -58.909992 -15.778606 95.28117 53.33259 57.3023 -15.357584 55.659622 -4.3165874 123.25967 -32.634872 -14.523612 -30.777178 -12.52375 -143.32553 -20.369234 7.087237 38.09902 -32.104134 95.756615 82.73714 39.52249 11.03506 63.34152 69.848564 -15.895904 75.9644 22.315868 -19.136675 -41.3536 -1.7971826 -62.056137 102.25379 58.35199 -83.06976 56.697937 78.74622 49.37117 -0.3574717 8.626678 0.60607177 90.284996 -116.56988 -5.3163347 -58.500828 -3.9288254 -72.51007 -14.109388 27.781137 105.90816 -115.09896 -55.350994 -56.201202 96.997055 80.08856 -57.652863 8.842857 63.3231 93.22063 -0.40328574 -22.938272 7.668963 -25.442526 64.369934 -16.386332 32.78576 4.221475 -2.893833 -64.690865 42.494072 32.076374 23.534678 -60.542793 -55.765934 10.265928 -53.758713 -48.0915 0.5004918 -20.603542 102.74559 -90.6643 -74.02844 -90.84987 30.651604 29.984003 -36.009247 33.342026 82.506645 31.556992 87.872765 50.65261 -10.32083 -60.81157 0.30659556 64.3712 -115.363945 151.52855 144.89616 -4.443945 44.933125 160.27246 3.8391435 -101.14503 111.54684 81.4312 -40.415543 -41.360527 -15.872659 168.15211 3.9414816 -26.717422 -59.3387 24.762548 87.80675 115.36963 -147.46654 -23.853987 71.053246 -101.13309 -10.160449 25.726198 -9.518685 -68.63466 47.575294 -13.871722 -26.44193 82.30642 53.804092 105.77588 -61.42731 -131.3372 -0.2993164 -58.304115 -99.52076 35.19582 -94.74025 151.91405 52.048664 -68.699295 3.328064 -50.753056 81.68602 31.768158 23.237694 -11.9519415 -61.97452 146.16083 145.33781 -156.03612 -184.8728 91.840576 -22.403395 -53.368164 62.142986 86.098076 38.252766 -40.62794 33.30599 54.366306 100.04554 114.91348 97.131226 27.112843 -69.566795 -38.318153 5.22173 53.731316 47.45162 30.051968 -15.197833 -48.867725 -63.030125 29.840683 83.76959 -20.392838 -31.941847 81.33911 54.46897 67.38707 66.28974 27.414875 0.59257424 13.635885 -22.158247 35.345432 60.61127 -99.10729 -3.1459024 43.59405 11.740499 17.671864 29.775885 -67.44561 34.74423 -131.43083 16.175138 -30.371891 34.601555 -96.571236 75.17623 1.8203666 25.56821 -117.10757 -48.308743 56.872993 43.013927 73.51674 -3.1350687 -16.83352 17.422255 51.309628 25.632372 -7.8039565 -25.147919 40.374374 -49.577255 -5.849478 -10.374515 -69.1345 37.289944 115.256744 45.92424 -7.482391 58.139744 -49.363373 9.077456 107.01034 -38.457607 34.740128 -15.67011 28.797039 -81.12515 -32.223866 6.2868357 24.609493 23.873636 41.0016 65.66069 96.84051 -49.279625 -25.933735 -8.835605 33.531216 62.737362 105.99881 -34.515617 -8.6126795 17.99485 -42.032837 -22.063318 -79.12586 16.429668 -12.635948 48.414574 100.14868 2.35576 2.3766742 18.70778 48.390007 -35.63401 143.76721 -13.995345 76.816925 -66.281685 -34.847805 -104.47044 11.903953 6.0150476 59.070698 45.252625	Corticotropin-releasing hormone (ovine) is a corticotropin-releasing hormone from sheep composed of Ser, Gln, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Thr, Lys, Ala, Asp, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Leu, Asp, Ile and Ala-NH2 residues joined in sequence. It has a role as a diagnostic agent. It is a corticotropin-releasing hormone and a peptidyl amide.
44560893	-0.6085646 5.421968 -0.5224517 -5.357282 1.6437926 -7.654009 -6.1195836 3.8848112 -5.5453897 3.855027 7.2568 -7.5917387 2.4936101 6.5209455 5.0319867 -1.9641149 2.6276946 2.2100089 -8.893219 4.1214466 -5.1896057 -3.3583293 0.13221303 -8.820682 -0.18949947 0.51904 1.570769 9.074845 -3.723276 -4.0082736 -1.4554216 -2.2000396 1.136415 3.0357802 2.8925877 5.099314 2.7932124 3.518671 -1.086985 0.7868502 -2.4235048 -0.8644487 1.6394243 -4.478121 -3.4336257 -0.9921207 5.946015 -1.893284 -0.62225276 5.150412 6.398878 2.2621381 2.4265068 2.598166 -2.228856 -1.79629 -3.8293495 -2.6302333 -2.0331063 -1.3213876 -1.8026044 -3.4259565 0.2531579 4.566275 1.4987372 1.5075195 -0.8018075 -1.2424092 -0.13759783 0.7065385 2.1228845 1.380829 -2.9393816 2.572015 -2.8969865 -1.9447327 -4.3770614 8.235682 5.7979054 6.5876493 0.5196799 -2.1558516 2.032167 0.66543037 -1.1377766 -2.4450948 1.6198874 -2.267781 9.538261 -2.9250147 0.014727395 -4.8891854 2.0034108 -0.7381008 1.207021 0.34116822 -0.75455225 0.032662787 -6.3032618 1.2750957 0.92988306 -2.0560598 -6.023441 -3.2481785 2.0493317 2.7547233 -0.8606488 -2.7573116 3.0015886 0.80142736 -3.6301672 -3.5684736 -6.6457767 -2.6750245 5.064698 -3.9574208 1.8906105 2.198962 2.1254716 7.3255243 4.6645203 0.68379146 -4.5932703 -1.0656195 7.814018 -8.935062 3.900857 8.24834 -2.842251 1.4486 6.153636 -0.67347986 -7.0780067 -0.44060463 6.8681655 2.08855 -3.0036097 -4.714822 5.124777 3.6629677 -3.9802198 0.63720334 0.6859389 4.6065693 10.160785 -10.136727 -1.637385 1.8636056 -7.1991982 2.113789 7.674036 -5.3397956 -12.78275 3.3366718 -2.5973182 1.8307016 3.3049345 2.4750597 3.5419176 -6.388579 -3.661617 1.1932312 -1.3289943 -4.5725193 7.7000046 -0.88975126 9.3416395 4.362557 -2.54735 -1.8538873 -0.48895207 2.7916815 4.715686 -0.27054173 1.481868 -2.5563323 7.051033 0.27359268 -8.104945 -2.5095801 6.8942018 -1.2083212 -8.255258 -1.98717 5.0543776 1.0516071 -6.304922 1.6542859 -0.4504225 2.703161 6.0944147 2.3098176 -0.80744404 -2.1198454 -4.0493464 1.0402335 4.989802 0.77901 0.7521761 -0.36874992 0.53680646 -7.0858836 2.539085 2.2328649 0.84332514 -2.4082377 0.1791462 -3.2676249 6.494062 1.834249 -1.1227441 6.5810685 2.3319368 -2.488504 3.0029125 -0.7607371 -3.1477876 1.0791656 1.8688806 -5.477415 1.334789 -4.403437 -5.8879704 -0.49029702 -10.427067 0.93255323 2.9899979 -0.41206667 -0.8688546 -1.4469932 3.3159895 8.070717 1.8497411 -3.1934667 -1.711772 -1.4680727 -0.16195473 -0.34859905 -1.1830803 -2.9227295 -0.68022406 -4.1016684 -1.6553202 -1.0846272 2.427239 -0.24119166 -0.18901393 -1.039088 -4.35418 4.9421883 3.2263138 6.4271464 2.2183933 1.2316995 -3.1639051 -1.826647 5.552923 -5.3791537 -1.6032645 -4.8240643 0.31493282 -4.847109 -5.9728727 1.3950619 -4.4034843 0.59939873 0.9798747 -0.12942442 3.1941054 2.9394832 1.237382 -2.9312415 -0.54363835 7.0250974 7.6695976 0.250148 2.7384994 5.104197 2.6927884 -1.4518688 -8.0099 -4.77563 -4.407724 5.331677 6.5317407 -2.0339527 3.9655817 -1.1860784 6.3168845 2.3820217 1.4629241 2.1734672 5.709567 -1.7809521 1.797651 -5.101672 3.1531024 -0.46821153 1.8139277 4.419269	(-)-(3S)-1-(3,4-dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a phenyl group at position 7 (the 3S- stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.
52924055	6.039864 10.892953 3.1087193 -7.216671 3.7887974 -8.337469 -5.3925533 5.282206 -7.8971224 7.9553123 15.006828 -8.911804 4.096482 3.5220227 1.3019121 -6.203683 1.6559885 7.1729574 -18.42896 2.874673 -4.6998262 -6.675233 -1.3212743 -12.042397 -9.42992 8.303882 0.32591847 15.487256 -7.7697744 -10.606867 -0.30648187 -7.795927 -5.069803 6.6028004 15.452916 10.169657 -2.153042 18.328283 -1.7251 6.8090057 -1.8617469 -9.625175 -4.547932 -5.0171685 -13.993317 4.036476 2.3084507 1.5610833 -1.8950093 4.076052 13.220137 3.8026438 11.12459 4.933547 8.324662 -9.911488 0.15307152 -0.11883062 -2.4645905 -7.7125077 0.7943921 -14.342619 3.0930042 16.430182 4.811658 2.54235 3.0469928 -3.515391 7.9540997 -8.480649 2.3102913 0.133151 -8.241584 6.222024 -1.199311 5.200106 -8.377688 10.054055 4.9061284 5.9662642 -6.6973057 -0.25135046 1.6356235 10.24259 1.3613203 -1.4613649 5.215666 4.617416 17.527803 -8.48478 -0.16174366 5.1040297 10.826034 -4.079729 -4.23042 1.2854613 5.168741 -0.13556083 6.884279 7.621536 7.8552256 4.714442 -5.9038033 -1.7443119 -13.767998 5.0284586 0.42658162 -2.7602355 7.198764 13.946136 -9.117467 1.0986462 -15.967893 -4.058608 4.585929 6.7321863 -7.5902104 6.9893174 8.469471 10.804674 19.06829 1.2065543 -5.189212 1.0648608 9.115423 -28.698532 15.471225 19.94146 -2.7076623 15.138239 14.107697 -9.913984 -7.6024776 5.641463 11.894736 -1.8175471 6.168385 1.9694998 19.188953 4.603407 -6.990011 1.2381408 1.3140374 6.068073 17.086514 -21.18597 -2.4768345 17.038908 -12.908483 0.40880775 3.8219519 -0.3598153 -16.363056 2.5553615 -5.4866643 6.1734705 4.153727 15.5605545 22.089573 -3.887774 -14.07464 8.352802 -7.447017 -9.090016 14.11764 -0.9746065 6.7935424 14.245288 -7.2920036 10.094607 7.9579544 14.859159 0.67277014 3.3097003 -1.9369812 0.71933174 22.488756 5.9993577 -10.316029 -12.410141 0.81881785 4.111212 -7.893593 -4.109155 10.287499 4.524599 -5.647556 1.3174717 4.9716387 9.091772 5.8080792 19.027765 -0.5215614 -2.8003166 1.7856021 3.4557626 4.929554 7.505603 4.7556615 3.3194368 -6.9169846 -0.6619955 4.1785793 2.4877796 6.870115 -4.875583 0.43882832 -3.6376638 4.105126 1.7502933 -5.954213 0.081109285 5.6055346 -11.092096 -0.9364473 -0.9352425 -2.051702 -2.235094 13.931921 -5.01546 -5.1307845 10.538216 -7.679638 4.6752024 -22.71705 0.8325334 -9.878096 -0.93839437 -4.2255483 6.8608685 6.8023806 5.7977653 -3.682733 -9.012658 4.975463 0.0958923 16.041252 -3.2992034 -10.635864 -5.1369157 -1.4760352 -0.7750218 4.824456 -5.993864 5.3687224 4.8800054 -1.5291581 0.03857481 -2.978432 13.057105 7.8193727 4.163069 1.3952391 1.6598208 3.3517654 -4.6050653 9.673434 -8.338844 -9.641538 -6.849102 6.803039 -7.232835 -2.7540064 -8.177559 10.346559 0.90485275 5.026152 -7.03711 10.731062 -4.9940524 -6.598961 -1.6249243 3.5142062 1.5425255 4.414495 17.840086 -2.540381 -5.412663 9.889358 -5.4998336 -4.49666 1.0905293 -7.2318573 0.7181702 11.7096 6.3319564 4.4529676 -5.590924 7.9798875 6.61215 10.549493 4.1921773 9.280509 -4.2592597 8.681091 -7.153379 -0.6662559 4.9835343 4.2062554 6.3683586	1-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 20:3/0:0 in which the acyl group at position 1 is specified as (8Z,11Z,14Z)-icosatrienoyl. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 20:3/0:0. It derives from an all-cis-icosa-8,11,14-trienoic acid.
71464488	-0.28301153 2.1041746 0.37931144 -4.057631 1.1328012 -6.4632893 -1.0508025 2.1375926 -2.61991 1.7191513 3.5627906 -5.2232084 0.5429318 1.6733102 -0.65828216 -3.7643049 -0.5882785 0.3840389 -8.809584 2.4391427 -3.1979527 -5.7263427 -0.64033234 -4.6468544 -2.5388656 3.4215255 0.68274003 6.815556 -2.422779 -7.2544537 -1.837261 -5.3855834 -0.72492075 3.7361403 3.3686366 4.6115394 -1.8408298 9.065434 1.4495924 7.168733 -4.00276 -1.4648032 -1.4901778 -1.4735738 -8.539453 1.3003999 1.456505 0.19940886 -0.8616303 2.2010965 5.318072 0.42322376 4.740618 1.7051985 5.2278028 -2.060097 2.1490195 -0.5849003 -1.4241172 -2.7223217 0.89030504 -5.574808 2.828919 4.7894044 -1.8667978 2.3420713 2.5694757 0.23845077 3.7079978 -2.6708739 1.1435026 4.171816 -5.109774 2.2906373 -1.6926874 -0.2892059 -5.530664 1.3383167 1.0578356 4.6739163 -2.9591885 -2.734263 -2.155713 3.3508828 2.3354445 -1.8870771 0.9750888 3.975882 4.255518 -0.69484067 -2.3524768 2.145477 2.777051 1.4477364 -1.9131914 1.9037325 3.1156247 -0.17011891 0.5527085 0.65027255 2.4910488 -0.4214884 -2.0958796 -2.6291668 -7.2083917 0.41467044 -1.9698017 -3.8787236 2.1379855 6.0724034 -4.3793902 -0.6181001 -6.995455 -0.74360365 1.9318502 4.030421 1.252464 3.080799 1.5081476 3.220221 5.788575 -1.1941552 -2.7711897 -1.0224385 0.67262834 -10.647458 7.670197 9.295276 -0.60126007 3.9071157 5.6237183 -2.77338 -4.1061525 1.9915247 3.8115244 1.3755962 0.871154 0.50421596 11.361016 1.3404121 -3.8277962 0.8848098 0.05138074 3.7140756 8.338753 -8.683266 -0.29571474 4.981115 -3.9136317 0.9999622 2.0994425 -0.57860327 -9.611491 0.75179183 -1.6696599 2.8665938 4.1149793 5.4000893 9.628648 -1.4899206 -7.633284 4.483755 -2.2546356 -5.646376 2.8833778 -4.3874755 4.55498 6.3407454 -2.6486502 4.5200706 3.8779826 6.02277 1.4958377 4.223967 0.16045119 0.104725264 11.06914 4.0115185 -5.2649264 -7.0186243 4.166276 -0.42929876 -4.933714 -2.1560225 4.53651 1.8228906 -7.406931 3.271017 1.3487393 4.8476715 8.154949 9.531296 1.0033648 -2.3502386 -1.6981786 -0.19172564 2.838312 5.0560236 2.1371448 -0.5633294 -5.565448 -0.7568468 1.8768599 2.429964 1.716901 -0.9522617 2.5414722 0.49499744 3.5887604 3.2176676 -1.7568462 0.4567868 0.1999986 -2.9796686 1.1431522 0.3405951 -4.237246 -0.883675 6.2465324 -0.36046714 -0.8722518 5.063017 -4.452675 3.2340233 -8.620075 -0.8425316 -2.393423 3.0846012 -2.733251 1.8583583 4.681211 3.1980886 -4.386503 -5.2939057 4.027693 1.821998 7.021361 -0.92516744 -4.3378706 -0.34849352 0.10180093 1.5080935 0.4962407 -1.4000839 2.3651195 -2.2705019 -0.547389 1.4099377 -2.637849 0.94910324 4.2541842 3.559842 -1.7812346 0.54711866 -0.044174716 -0.19250733 5.6673946 -1.9181849 -1.5286278 -3.2896092 3.588945 -5.7051406 0.6325538 -2.7969382 3.9049895 2.3653846 1.1942328 -2.974258 4.377174 -2.627548 -3.9813697 0.58360124 6.043095 5.9644156 3.877143 3.7632577 -1.0220013 -2.3470395 -0.9758754 -4.446299 -3.7386181 0.2995897 -0.37912378 -0.41745228 3.524009 1.4364983 3.16093 -2.4797146 2.5937438 -1.1572337 9.063667 2.1262498 4.5191236 -3.4566638 1.3814461 -7.653391 -0.9657936 2.966676 5.183351 4.139247	O-glutarylcarnitine is an O-acylcarnitine having glutaryl as the acyl substituent. It has a role as a metabolite. It derives from a glutaric acid.
71306333	0.6234839 1.2106026 0.9398477 -3.8400335 0.6865969 -4.85078 -1.5593312 0.8823016 -3.7050428 3.2982492 4.397074 -4.499198 1.4698205 2.7828965 -0.6633707 -2.1964397 -0.31899968 -1.1816251 -7.1578884 2.363931 -2.9763181 -5.757975 -1.5774778 -4.215779 -3.3682432 1.5357779 0.8800262 7.4263372 -1.0105622 -5.872109 -1.1461648 -5.147729 -2.5903225 2.169306 3.463417 3.3900137 -1.6250591 8.110723 1.6260629 5.430442 -2.9523494 -1.2741914 -0.82997864 -0.6031601 -5.475009 0.10495591 1.4781479 -1.4285564 -0.2303447 1.6937356 5.709203 -0.628036 4.273563 0.45650873 5.10843 -1.4899143 1.9272978 0.10385412 -1.2836384 -2.2002013 0.52531236 -4.7067842 1.760889 5.192236 -0.9092236 3.7709856 2.1217055 -1.0416081 3.7740428 -2.0743954 0.53921616 3.7632942 -4.8251824 1.7352233 -1.2752339 0.63186085 -6.4378643 1.5709993 1.0341041 4.386944 -3.4780064 -1.0777119 -1.5949085 3.4580019 2.666673 -2.502433 1.4647195 2.257676 4.650809 0.88329285 -2.464516 2.667426 1.8563943 1.8907418 -2.749529 1.9570107 3.0135877 -0.37500504 0.38910708 0.3389091 3.301127 -0.875852 -1.9350069 -2.293659 -6.3586164 -0.22097507 -2.0135217 -4.0561147 1.5626867 6.086567 -3.50372 -1.9335899 -7.0685163 0.1843493 2.0183685 3.658453 0.7240014 2.6449807 2.1292615 1.979852 4.6495433 -1.5494186 -1.4471558 -1.1686513 0.35694176 -9.795795 6.850576 8.049061 -0.2571169 3.286011 4.7176466 -2.6123776 -5.749437 3.3217645 2.7942436 2.0551198 0.55147916 0.26029575 9.81994 0.93028593 -3.8634298 0.6583845 -0.6334651 2.9244287 6.9514627 -7.6254277 1.2471817 3.6765885 -3.316169 1.1910872 -0.024327874 -0.10605818 -8.543449 1.4382279 0.23949444 1.7511394 1.9725287 4.910168 7.44608 -1.4645827 -5.384449 4.726148 -1.0855734 -5.8253036 1.1891971 -3.5438027 3.1504302 5.6421466 -2.6461878 4.079888 2.6957185 5.9436154 1.397212 4.4550943 0.43674865 -0.11884428 9.525135 3.440101 -2.9973922 -5.6534247 4.0188227 1.0790948 -3.57015 -3.3209355 4.1418033 0.13084172 -8.871914 3.066586 1.1390482 3.597095 7.1525836 8.089066 1.0477538 -2.3515394 -1.1920434 -0.64058393 3.3877096 3.4480848 1.8831953 0.6424195 -4.444255 -1.5452752 1.5121331 1.506649 1.2373877 -0.65914536 2.7498906 -0.26180202 3.6950617 3.2689648 -1.8401291 -0.22668424 -0.25523072 -2.2823637 0.05459233 1.1681676 -2.9877946 -0.8861902 5.319881 0.18088639 -0.18871452 5.5314765 -3.2684057 2.3877683 -7.951979 -0.15136875 -2.4553456 2.386969 -1.9522172 1.7813789 4.763969 3.088901 -2.2501447 -5.314751 4.737774 1.8055484 4.8356905 -1.6418782 -4.0110955 -1.0185058 0.59715235 2.5120077 1.4761903 -2.1702538 1.3964453 -1.8155392 -1.4399378 1.4589369 -2.515926 0.13326176 2.3597736 4.8522573 -0.7139837 0.28981957 0.22885801 0.39187458 3.770411 -1.3293028 -0.10828546 -2.044041 2.6463132 -3.844484 -0.06795726 -4.526943 2.847869 2.76217 1.225494 -1.7180531 3.7261648 -1.4206223 -3.9989471 -0.2764882 4.4419174 5.181747 3.306384 0.048423946 -0.41926467 -0.8768971 -0.36999834 -4.1926713 -4.336528 -0.070251256 -1.9848331 1.0286515 1.8895628 0.93070525 3.0572188 -2.8944726 0.8655356 -1.3468579 7.469438 2.9515224 3.9435058 -3.1455832 1.1775707 -7.5993943 -1.4852594 3.5975177 2.8413317 4.3635926	2-ethylacryloylcarnitine is an O-acylcarnitine compound having 2-ethylacryloyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine. It is a tautomer of an O-tiglylcarnitine.
28806286	-3.40188 2.255031 -0.045812547 -0.059112765 1.8537222 -4.110544 -4.36137 0.4700024 -1.4856272 0.7660479 3.28858 -3.139555 1.5799067 5.7635136 3.6949794 -0.7397429 1.307223 1.7913373 -6.074122 3.668012 -2.414853 -0.6754849 0.007022083 -3.6163614 -0.33797187 -0.42570078 -1.2428262 4.9245095 -1.6094059 -1.0879097 -0.3257177 -1.8595598 2.2242389 1.0552185 1.36726 2.386055 0.9129719 2.1491187 -0.06017918 -0.37563184 -0.045148015 -0.41216683 -0.3930105 -2.7884514 -0.24745896 -2.774271 4.7656784 -1.4214545 0.2716595 2.9410093 3.9847512 -1.1304426 3.1813202 1.709526 -0.799337 -2.4423497 -1.5744638 -3.9641118 -3.819498 -0.8886617 -2.5258036 0.15079233 -0.7742106 1.4255965 -0.7089771 0.2434878 -2.398061 -0.21062121 0.293192 1.1260905 -0.5151385 1.905295 -0.3563226 0.030401781 -1.1541207 0.1295849 -3.9696417 3.8944983 3.2701397 5.830667 1.0178939 -0.93545014 0.7262544 0.71950763 -1.5079668 -0.70295084 2.081635 -2.0881011 4.080531 -0.4826973 -1.1905674 -0.8419869 0.32222992 -0.068789676 0.634397 0.90579534 -0.4237817 0.52422696 -3.3015175 -1.4171783 -1.9273038 -2.0012572 -4.030399 -2.3536456 3.0175729 0.59026515 2.7741191 -5.1256075 1.1450971 1.2012728 -0.52721334 -3.8814366 -2.9484634 -0.38777268 5.321234 -2.7653675 3.595082 -0.057755284 1.4510735 3.1975038 2.71481 -0.19803675 -3.7546577 0.023236247 4.2061787 -5.2096057 3.3240182 2.4788742 -0.22177817 2.4076917 4.365877 -0.06614646 -4.732038 1.7334176 4.5253134 2.4664383 -0.59073704 -3.6113117 2.2241192 5.5995364 -3.0028613 -0.5898676 -0.012724191 3.1948018 6.076957 -3.470486 0.5239449 0.7976736 -4.558511 2.9266305 4.581064 -0.07538859 -9.19626 0.24142537 -0.97832143 1.0312171 4.1001105 -0.2528543 1.8002489 -4.660612 -2.1215696 1.0724465 -1.5585114 -3.0046308 4.778835 -3.6788647 4.0359626 2.846811 -1.8753378 -0.6056388 -0.7281095 0.43856803 2.9760408 -2.0228708 3.0555127 -2.043899 1.5961428 0.8466769 -2.4042745 -1.860636 5.8477516 -0.41858763 -1.4415511 -1.8623803 3.9906752 -2.520105 -4.1919727 2.2580822 0.09392291 1.0388074 4.165358 0.13070905 -0.9095363 -0.6904057 -4.5252194 0.73315877 1.2881753 -1.5326047 -0.15424524 -0.63676864 0.9878366 -5.5770764 2.7458134 0.80968446 -0.03131264 0.67657065 -0.044158857 -0.34927177 3.4235191 3.2206054 -2.1844516 4.5191007 0.37128508 -1.257239 2.9705324 0.15688181 -1.7922971 3.0063374 -0.46292448 -2.4432433 1.7981923 -3.6038082 -2.4284596 -0.9497259 -4.794399 -0.7670371 2.7404017 -2.3917072 1.1147593 -1.931717 0.13288511 4.364542 0.4484415 -1.0488086 -0.5035974 -0.3873851 -0.060927905 0.14752501 1.008044 0.9852374 1.4474494 -2.7382047 -1.5578176 -1.2268537 0.49555197 -1.894612 0.7950883 0.8458723 -1.8707763 3.243044 0.53436166 2.821859 2.2895207 -0.29901752 -2.9447308 -0.5585859 1.2678537 -6.376136 1.7430329 -2.9050114 -0.57543725 -1.8331528 -3.3614798 1.1294724 -3.3533776 -0.31662288 -0.34706342 0.9884646 0.7866397 2.5000799 1.1798967 -0.9834886 0.2827921 5.244414 6.544216 -2.7114413 4.008152 2.1062534 0.4658362 -1.8073702 -3.3505697 -5.052926 -6.124597 3.724973 3.383588 -3.7446954 2.5403717 0.20272519 4.0930014 -1.2250093 1.6360042 1.5618683 4.56023 -2.5477936 1.502658 -1.2883186 -0.40627062 -0.21792215 1.9248341 3.0021996	4-methoxy-3-indolylmethylamine(1+) is an organic cation obtained by protonation of the amino group of 4-methoxy-3-indolylmethylamine. It has a role as an Arabidopsis thaliana metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-methoxy-3-indolylmethylamine.
11519741	8.125396 11.635829 -3.0359685 -5.746376 0.21426278 -6.2377415 -10.403283 3.129847 -7.2683716 7.973807 4.126176 -1.7760874 1.896091 8.664483 2.0991507 -1.1548266 6.863705 3.1493454 -6.787216 7.279085 -4.919324 -1.2791207 -3.9376884 -9.980738 -5.633041 -0.15322933 -1.8915433 14.968414 -3.9646018 -4.541399 -1.9619129 1.705591 1.0524368 4.7938633 3.1308508 2.2505012 4.393774 6.210396 -4.0987215 -0.299586 -7.6997266 4.6779976 9.844695 0.4211828 -4.8407707 -5.8711557 11.588156 -8.982248 -2.7047932 -2.6172035 9.252243 -0.49841416 7.256506 -1.0303767 -1.6885232 1.3270277 -1.932525 -2.4173062 -5.462083 -1.5730292 2.9384394 -5.980897 -0.8675214 12.312297 -0.2974593 4.5937676 -3.7598753 -3.934327 0.7936525 2.4890835 -2.532008 8.304495 -4.90709 1.5207884 -1.6014239 -2.9608016 -9.141749 10.365884 7.742982 6.8243265 1.0444053 -3.425209 4.0540423 3.051643 -3.4347873 -4.4516573 6.0161986 -1.8439165 18.464323 -2.5089648 -4.303568 -9.591222 -2.585797 5.2079 -3.626623 2.515057 0.17154409 -2.1137571 -4.55957 1.282905 0.72472674 -7.6055846 -7.745429 -3.8127794 1.6400673 4.029789 -4.6317306 -9.26828 0.9438093 8.362084 -3.9060757 -4.122484 -6.113846 -2.2917483 5.93809 -3.8513188 1.967248 2.694063 0.1366845 6.795895 3.6420608 -4.0462384 -6.062407 -1.2955159 11.366697 -15.671046 11.53334 6.2830815 1.5657322 7.9747753 7.018032 -2.8376958 -11.926155 5.928747 9.924505 3.4345424 0.5378858 -3.2123036 -0.28196386 3.3952272 -6.905029 3.8137484 1.3806124 3.6150515 11.27869 -10.817212 -2.4656708 8.116742 -10.000123 5.5984354 9.798104 -8.035837 -8.837963 2.262153 -0.7771493 0.6877065 2.985107 3.9205728 6.5824914 -9.885022 -4.709221 -0.53201115 -12.471389 -4.1512337 -3.3207204 -3.5636506 16.471428 7.2273006 -3.3903823 -4.441516 0.46722025 -1.4677622 9.5985775 2.8788104 3.4334774 -5.5174828 5.2945457 4.5062394 -10.188495 0.9319663 8.428618 4.027128 -7.584398 -5.370512 5.999947 1.6053065 -7.01076 3.1132972 -3.2971678 1.3385754 14.563524 0.74586314 3.4362342 -4.030036 -4.8173685 -3.3322277 5.6075225 0.5570089 -1.3068111 2.9792764 2.2036374 -12.45185 7.139022 7.1706543 5.056287 2.1324148 1.1511095 -2.0007496 6.841856 7.70388 0.8879561 4.231787 1.2369578 0.94702154 4.430333 5.5046105 -4.3405437 -0.56956416 1.0667629 -2.3801398 8.101267 -9.574409 -7.0373654 -5.6795125 -10.73175 -5.426592 4.641494 -0.6071524 1.4431411 -1.1318189 5.843402 9.143742 6.3885584 -2.3216577 -1.0542798 4.7315226 -1.1655023 1.7012726 0.00012862496 -2.2168472 0.10184884 -8.52452 -3.953602 -0.07726702 -3.7027016 -1.0033056 4.6647425 1.3463784 -6.2674437 1.942824 2.959005 11.403234 6.2536206 -3.4684026 -5.8001833 3.8980086 6.8054147 -6.888206 -0.100786366 -6.6931577 -4.483833 0.13676526 -7.3105674 -0.69301367 -4.5842433 -5.938091 -5.095129 0.09417613 3.3421564 6.6746573 -1.1927433 -1.7496622 5.7783737 9.600776 14.216917 -8.089097 -1.6377382 0.19875659 -5.8865123 -4.3261003 -10.914426 -10.4974 -10.279338 4.290482 1.4242424 -5.4179144 5.5301905 -5.305762 3.360077 -0.43157205 4.6058717 1.7483099 11.763699 -1.5548519 4.125622 -13.08628 0.11789882 3.5161266 2.4017406 5.837724	Aclidinium bromide is a quaternary ammonium salt that is the bromide salt of aclidinium. A muscarinic acetylcholine M3 receptor antagonist, for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a muscarinic antagonist and a bronchodilator agent. It is a quaternary ammonium salt and an organic bromide salt. It contains an aclidinium.
4828	-1.9400154 5.1878114 -0.9307632 -3.1298249 1.2174194 -4.7501783 -4.252421 1.7406143 -3.8823898 0.13818926 4.657855 -4.9542637 0.83735603 3.8592317 2.749134 -1.3671014 -0.12022501 0.889401 -8.704171 4.0441337 -5.6019754 -1.7791831 -0.15710554 -5.3498163 -2.1620107 0.028214097 0.15112734 6.3759394 -3.088891 -3.3607225 0.29603332 -2.019486 0.18276772 3.2301733 2.075572 4.8243275 1.2936633 3.1720595 -2.069249 0.9534669 -1.1982578 1.0010387 -1.8139806 -4.026548 -1.867192 -2.5288384 5.2186894 -1.1742759 0.57056767 4.735222 5.199358 1.5680044 2.8565042 1.6738738 -0.077377945 -2.3466792 0.8047019 -1.8490235 -3.3996909 -2.0810049 -1.5304812 -2.115191 1.913899 3.904989 -0.69467235 0.77577776 0.7829187 -0.3200116 0.24133572 1.1702466 -0.20817937 4.110657 -3.1909442 0.8869085 -2.5255206 0.5132424 -3.9960134 4.376062 4.361298 8.001614 -0.0018066168 -0.33849412 0.81247425 1.9322155 -0.9083426 -2.5520942 2.382411 -0.25710982 7.800624 -1.4564931 -2.891606 -3.8325741 -0.4575362 0.8184478 1.6499152 3.7642083 -0.8607389 0.5536563 -3.7734828 1.5073597 -0.61834556 -2.3759542 -4.1271625 -2.8502367 2.3632839 -0.7347783 -0.2974565 -2.7826402 -0.37248424 2.9166589 -1.9070917 -6.1585345 -6.0052013 -0.30961698 5.610769 -2.9277449 2.203654 2.48265 0.38663077 4.9174724 2.4816465 -0.1856782 -5.445952 0.3408199 5.470151 -6.632997 5.928876 6.116708 -1.0011032 2.1497366 6.869958 -1.5964545 -6.3417125 2.8567655 5.0794606 0.806544 -3.512115 -3.3714914 3.8878314 3.5926023 -4.1875515 -2.199024 -0.8416483 3.8175595 7.73712 -7.839906 -0.2693079 2.248538 -5.5031285 2.4629745 4.9302893 -1.106005 -10.397611 2.9113078 -0.65472466 -0.5109306 3.6567774 1.8010943 3.1372542 -6.2930903 -1.6159637 0.34456638 -3.321652 -4.8181534 5.293491 -2.7817507 6.1523337 3.3551497 -1.5255524 -1.3641502 -1.9486085 1.3564332 3.524776 -2.2498431 1.3873103 -2.6155841 3.8286095 2.0899186 -5.77982 -4.6468687 5.4297094 -0.6795128 -3.1908743 0.21398345 4.680756 0.14708403 -3.3604524 3.4399164 -0.009771436 2.268043 4.957022 1.2439255 -0.8666545 -2.214518 -2.3186212 -0.39245415 2.5201182 0.17749482 -0.15632656 -1.2789611 1.0262014 -5.5057964 2.5479293 2.164036 0.1265961 0.28809804 -0.57642424 -0.9085191 3.8142052 2.02741 -0.92344373 3.7886052 0.8320243 -0.260006 2.623473 2.2358897 -1.9629158 2.9841082 0.24504745 -1.9849222 2.156518 -4.5411444 -3.598022 -1.6801414 -8.777723 0.37062883 2.6140573 -0.5000824 -0.11993596 0.43816963 0.44730794 6.29919 0.15757257 -3.141542 0.7830218 -1.1282363 1.7332261 0.5227697 -0.034099825 -0.9660442 1.8043623 -1.4830562 0.57738346 -2.4612067 2.8831966 -0.8071811 -0.11254087 -0.15673843 -2.2415423 4.255662 2.6774626 4.1842933 3.5862527 0.4900859 -5.0990844 -1.2052498 3.194971 -4.8319407 0.94568765 -1.6608225 0.6715718 -1.5184103 -3.7613626 1.4994192 -2.675115 1.3908231 0.010761112 0.30651784 2.6394506 1.1373515 2.1103442 -2.4765835 -1.2739621 3.7861254 9.660923 -1.3730981 3.280202 1.8279582 1.4733272 -1.3001657 -4.595485 -5.1468606 -4.3321505 5.0656114 5.928168 -2.0894957 1.610896 0.6109329 5.272489 -1.4542929 2.8563747 1.6043177 6.856953 -5.455966 0.934081 -4.4869437 -1.5570446 1.026161 1.3349397 2.8793876	Pindolol is a member of the class of indols which is the 2-hydroxy-3-(isopropylamino)propyl ether derivative of 1H-indol-4-ol. It has a role as a serotonergic antagonist, a beta-adrenergic antagonist, an antihypertensive agent, a vasodilator agent and an antiglaucoma drug. It is a member of indoles and a secondary amine.
91828235	1.1888318 9.614338 -6.5529947 -6.972006 4.2579136 -7.0790696 -12.485516 7.2852044 -4.9534464 4.9303417 10.989629 -13.757923 3.2167304 17.765232 7.9898276 -4.957636 4.921928 -0.6356663 -15.443603 4.697585 -6.419345 -4.7219543 -0.3881215 -7.335459 1.676608 1.2696362 -1.8495343 10.808026 -3.5315592 -10.800145 0.6723708 -0.24120294 5.483062 7.8851237 -0.39865392 9.040924 2.0982232 5.3788967 1.6175623 -2.1041734 -2.280013 5.0480413 4.0607457 -9.170729 -2.2518744 -1.6266549 14.322814 -6.5508256 0.8930919 6.355605 8.913193 -2.785205 5.074088 5.5249815 -2.3061638 -2.6385372 -5.301272 -8.201184 -7.3848443 -0.3598818 0.48377475 0.23673846 -1.2214229 -1.2551626 -4.7373285 2.19106 -1.8654321 4.527985 -4.7686667 3.3024004 3.3551211 0.5613902 -3.822167 -2.2323794 -4.1276903 0.42750606 -7.6086235 7.987414 14.312302 11.290236 5.7023635 -5.447881 3.2277937 1.7060512 -3.852484 0.08850422 0.65158486 -2.4372368 10.22752 -6.046026 -5.4945483 -9.222433 -0.9266535 0.08383982 3.589252 4.569674 2.9893982 1.1937685 -10.786742 2.7288828 -6.526903 -11.357239 -8.457478 0.54301536 5.205078 0.16756687 1.818944 -9.118009 4.85753 3.9644074 -7.8979006 -2.146297 -6.442389 -7.063119 10.771961 -4.4373274 9.082509 1.8567175 0.35057628 11.294937 5.389508 -4.1319795 -7.5692387 -3.9755945 13.094979 -10.736037 11.474435 6.2757244 -0.48201504 4.1665907 8.089609 2.118216 -12.41814 1.3766147 10.338721 5.4370503 -3.3672385 -6.6943927 4.268185 11.609298 -3.642698 -2.6613302 -1.7888331 3.7229664 14.442587 -9.401106 -4.7278905 4.4841447 -11.531357 1.329251 13.52162 -7.83541 -21.025894 2.1281688 -4.468725 -2.7128885 4.3308563 1.8357884 0.09986774 -12.871803 1.9737971 -2.543469 -9.633173 -4.542394 10.990628 -5.016007 12.498964 8.626471 -3.1453147 -4.090497 -0.36890745 -4.238558 11.044594 -1.6721586 6.1736026 -4.9057007 6.971922 0.8853415 -5.0965133 2.6229908 11.566056 0.22237422 -5.7352057 -5.69984 5.8807716 0.5765568 -13.104138 5.4764657 -2.6905794 0.58493805 13.955099 -3.7012825 -3.9781609 -3.1032066 -8.114028 -5.871666 -1.8118244 -3.6059515 -0.43922207 -3.508825 3.4560208 -14.819851 1.0005977 2.8479123 -1.0269848 4.4705114 0.41665313 -7.0539107 13.268047 4.909923 -4.5158596 15.948066 3.964592 7.9582543 6.1831336 3.339936 -1.5528693 9.644644 -1.9594572 -6.611583 4.724476 -17.415892 -14.488095 -4.9085956 -10.757877 -0.2686723 13.313648 -8.231137 5.2831216 -8.203622 4.47011 18.781322 3.2107599 -7.6686406 -4.5212812 0.8142208 -3.317042 1.7596499 5.451045 -1.1046302 2.8348913 -10.145714 -6.2164955 1.2026843 -3.9841778 -4.0309377 8.264861 1.0496539 -6.7915773 4.300925 0.2981078 11.888449 10.770786 -1.4520792 -7.224406 0.7399424 4.208341 -2.728598 0.58788764 -14.765702 -0.0027790368 -3.264683 -9.161679 9.632116 -11.977997 1.7185036 -3.6339078 1.6339846 -2.0513377 8.966718 3.8870323 -0.906881 2.969807 11.182419 14.083166 -11.775128 8.260035 11.163917 3.1561491 -0.07870398 -9.924796 -12.268832 -4.3210006 13.045122 5.5575013 -5.11069 6.23796 -1.1147126 6.044976 -2.6428816 1.5089166 2.7675135 9.467749 -6.6052117 1.8567469 -7.9049788 1.5376022 4.811916 -2.9431756 3.7232904	Mauveine C is an organic cation consisting of 1,8-dimethyl-3-(4-methylanilino)phenazine carrying additional 4-methylphenyl and amino substituents at positions 5 and 7 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has a role as a histological dye. It is a member of phenazines and an organic cation.
151104	-0.09189722 8.138188 1.3955823 -1.9635664 -1.3107971 -7.946006 -1.4834522 2.9220462 0.4919136 1.9401203 4.388311 -4.9948454 -2.2554986 3.1175728 0.12435484 0.08571585 0.19071336 -0.9695257 -9.956348 4.750612 -5.678756 -5.5369062 -4.037757 -3.5018141 -3.9290776 2.365975 0.7524153 3.0148642 -1.757718 -5.0430183 0.5983806 -1.9390668 -1.1086614 3.627096 5.6872797 3.4416409 -0.86770004 4.798132 -2.8024626 0.064972 -3.7292159 0.03707339 -2.2708693 -2.9783874 -4.407001 1.5552036 1.2738452 2.4205112 -1.4997659 4.2329426 5.0813107 0.67684156 2.7340896 2.2941647 4.3876634 -0.736154 1.7401522 2.3186266 -3.1722288 -3.745753 0.7306002 -5.3195887 5.483999 6.354541 -1.2891023 0.021887995 2.662228 -0.34492725 -0.08079623 1.1814106 0.6367444 4.4579873 -4.5127473 1.7839144 -1.7214353 0.7122941 -4.0494027 3.0464425 0.7583214 2.066415 -2.1378121 -2.994059 -0.025301412 1.137839 0.7959865 -3.0167818 5.4592233 3.1686077 6.6042566 -0.8000437 -1.1276772 -3.1061532 1.0460752 -0.14896257 0.8548352 3.6376886 2.7822454 0.46996713 0.054506138 0.58083045 4.714899 1.9772735 -4.625812 -3.634011 -0.23226012 -3.482951 -1.9466273 3.9053667 1.2529368 2.0742922 -2.8032606 -3.5560617 -2.9644685 -0.88589066 4.1461263 -1.7146726 -3.4490204 1.0013953 2.7788148 3.1244853 3.3914826 2.808314 -8.553642 0.7539963 1.5726852 -2.784791 5.159661 6.717077 -2.6348605 3.1193066 2.7405226 3.0802753 -4.469308 3.7314038 7.5986958 -1.5767819 1.2480881 -0.25903916 8.901324 1.4435804 -2.20154 -0.6790229 0.02400659 3.3725665 7.7039323 -6.7344317 -0.85551596 5.6911116 -3.6962614 2.0938697 3.2377622 0.6902275 -8.024266 1.233311 0.327647 2.5835238 5.492929 5.979222 7.0218635 -2.5502808 -3.9985998 0.11074236 -4.179551 -2.344554 2.1383967 -0.5442547 8.546853 -0.64194816 -2.2577894 2.6336765 2.1099672 5.9482846 3.2404833 -2.9627316 -3.0852747 0.36965066 8.577704 5.5770802 -0.83382034 -3.948841 -2.7869847 -1.2913072 -4.6742053 1.7281415 3.5081751 0.19469179 2.6422546 -0.8572507 2.8795793 1.3316598 2.6576183 5.003336 1.253081 -1.8706211 0.97020036 3.123641 2.4687448 1.1398387 -2.2919133 -1.4934781 -1.9873271 0.6857624 4.5499625 2.5653183 4.0555882 0.46564388 -1.8953743 0.15111072 2.008492 2.4535196 3.821254 -0.8125592 -0.9187727 0.7815919 -1.6291499 2.7516048 -2.1124516 2.4985294 6.1628313 -2.2136729 -2.6718209 -0.57118714 0.5060053 3.9605806 -4.3273215 -2.4376028 -2.985972 2.5567544 -2.6950226 2.1744506 0.80716884 2.5939615 -1.7749556 0.9143306 1.2257018 -3.7281373 3.311956 -0.30822164 -4.2843194 -2.6888223 0.042076852 -0.39259556 1.1047231 -2.2450218 7.0771503 1.0424172 -3.4677522 -1.8828561 0.42741606 1.6867585 3.4525917 1.6642998 0.44886327 2.862072 0.7914675 -1.0338354 0.85666937 -4.5671744 -2.019367 2.3548985 1.0014364 -2.391392 0.39619517 -0.6584958 1.9375889 -0.14648265 2.9987829 -0.8652802 3.2295396 -4.055546 1.798077 0.9806159 -2.0584562 -3.706401 6.938448 7.382062 -1.9097087 -6.115801 1.1716962 1.2459756 1.4102165 -0.63635135 -1.0750067 0.6387248 6.1672754 -2.897673 -0.7985938 0.24333146 4.5499043 0.8555765 2.531483 -2.8487775 5.692445 -5.495915 -0.24692208 -4.799053 -4.006782 1.4230199 3.5019162 3.4675362	D-ribitol 5-phosphate is the 5-phospho derivative of D-ribitol. It derives from a ribitol. It is a conjugate acid of a D-ribitol 5-phosphate(2-).
51574	-1.606363 3.442406 -2.4581954 -2.1166804 -2.2034 -3.6713555 -6.5202084 1.354676 0.83329767 -0.39670137 6.7913723 -5.8998594 0.6424628 5.7350006 0.06468083 -0.8707198 4.9161572 0.82820994 -10.935531 3.5235791 -3.4473 -3.9737957 -0.46629053 -3.2768283 -1.2286129 -2.0764022 -2.0477393 6.0831103 -1.845891 -6.3257637 -1.6215516 -3.5933347 3.64068 6.5170703 1.0709707 4.5879297 1.8565198 2.514255 1.5426986 -1.0156982 -2.6239805 1.0232949 3.0430872 -6.3558683 -2.470289 -2.9929533 4.271712 -4.2998934 -0.014324889 1.7147871 5.8242397 -0.010704666 4.1952806 3.9521894 -0.2524025 3.439582 -4.511754 -3.3858016 -3.9326313 -0.7779604 0.49896204 -0.20693743 -1.400805 5.542435 -1.4550791 0.9888108 3.2709236 3.2993064 -0.010176316 3.8375196 0.89853287 1.7015932 -0.98065174 -0.2837661 -1.362473 -1.8021746 -1.2044485 6.6924725 6.643578 7.4639597 0.8505129 -3.55268 0.589553 3.0487213 -0.07233161 -1.9333092 -0.3263149 1.441472 9.53265 -3.328616 -1.02302 -3.328126 -0.11528857 2.0736284 -0.8091527 3.9327614 0.36799854 1.2883698 -4.5509877 0.9702556 -0.23545843 -3.8787916 -5.5911374 -0.38810247 1.0749737 1.5436956 1.2800379 -4.004045 -1.6339881 5.5612097 -2.1743839 -3.1085594 -2.7910361 -3.2191057 3.7639546 -0.90714943 0.6769715 0.474881 1.6475856 4.268563 2.0561957 -4.344167 -4.332527 -2.485156 5.003376 -5.445853 6.889066 3.853649 1.7201501 3.7953691 4.134561 -2.05834 -8.375928 5.2115674 9.437936 4.3546953 1.0021679 1.2164391 4.7820535 5.725956 -0.7944645 -0.42531326 -0.8290833 0.9462296 7.3859935 -7.623249 -5.777405 4.750494 -3.6053133 -1.5825526 3.9550967 -2.3744178 -7.955483 0.8224176 0.49460083 0.05459764 5.198004 1.1796112 0.85643655 -4.0243607 -2.173558 -0.6181219 -6.8714714 -2.262258 1.7094307 -4.8853292 12.903964 5.018979 -6.66741 -1.7914387 0.08693963 1.4907734 5.8688774 -1.6851718 2.153217 -4.177522 4.054625 0.5753901 -3.19619 1.6323869 2.8941422 1.3625939 -5.672687 -1.9545677 3.9045494 0.54386365 -8.086531 5.859867 -0.89122087 0.25642762 8.1402025 1.5750507 0.7443948 -1.8582174 -0.9310167 -1.5669016 4.3354464 -2.7468696 -0.91897386 -0.9837494 1.0442185 -5.7006097 1.2802075 3.4651978 -0.10957374 1.909889 1.2286139 -3.693772 3.5699048 1.892813 -2.438836 4.7871647 3.2067132 0.04691586 5.6290336 0.9737097 -2.7792675 0.55999804 -1.453456 1.440321 4.145955 -7.902624 -5.6792 -1.6063133 -6.2178297 -0.80915433 3.4384763 -5.7670503 1.5548378 -2.9591784 4.2793655 7.51124 3.415089 -2.7757595 -1.6933867 1.2766132 1.9178989 1.1106902 -1.8661695 -0.55954576 0.2628534 -5.515334 -4.034368 3.235821 -3.1580377 -3.2652493 6.0418477 1.6903564 -6.1666636 -1.5442158 4.0197754 4.7048087 3.4090402 -2.713798 -4.5452576 -0.5243064 2.998447 -0.97203064 0.9720719 -5.337193 -0.082763836 -1.1964121 -5.0144014 3.271984 -5.3618255 -2.4380598 -1.6238524 0.36341816 1.4207102 1.7173429 3.3126187 -4.8529773 1.1101844 8.532114 8.794163 -3.4254818 1.5908773 5.297889 -1.9829472 -2.1361942 -9.327216 -4.842153 -4.344195 5.403866 3.1565993 0.78457046 0.5541828 -1.2219324 3.7309732 0.6403087 2.989239 2.4047883 7.0237513 -4.20898 4.0733685 -3.370444 1.7120267 1.8184662 -0.10380117 3.6918135	Ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate is the ethyl ester of 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylic acid. It is a dichlorobenzene, an oxazolidinone, a dicarboximide and an ethyl ester.
25200454	-0.31633306 9.178865 0.5233655 -2.5669875 -2.8452222 -15.705572 -6.5668206 -1.8593963 5.198479 5.2494245 4.20706 -7.463168 -4.041671 13.067876 7.4536266 1.0066084 11.819815 -3.2494872 -18.412607 12.953128 -5.963221 -10.825134 -8.540306 -9.249984 -7.2465754 2.5416164 0.65234756 12.3697605 -0.093876876 -3.3573592 2.3087423 -2.4772666 4.058825 10.806504 13.538985 0.4759415 -3.3601313 9.534858 0.5719094 -0.6747511 -9.940815 1.5217705 1.4421182 -2.00323 3.2639122 -5.3234816 2.347963 -1.2179182 0.40224004 16.774744 9.108928 -5.055708 8.5403385 3.186047 8.836695 4.5151286 -5.964996 5.0403304 -4.122212 -1.0865667 -1.1247655 -7.4578395 -5.453868 9.918271 -1.1510434 -4.065841 2.0085337 4.858988 0.5251285 -3.6916387 2.5411475 5.5883417 -6.7412124 1.939429 0.5053866 -8.702642 -17.31143 16.467676 6.3820815 8.420858 -5.1315503 -7.069744 -2.4613461 5.572898 5.4174166 -5.4513474 2.5612757 -1.9073828 14.3599 -7.180054 -1.2927415 -0.2833089 -0.5404425 3.102431 -1.8797175 -1.266896 2.8253424 1.2885079 -2.0281932 -4.2272024 8.935607 -9.490281 -15.127935 -2.3832116 10.130292 4.5560603 -2.1876607 -6.0011287 0.34995675 5.2967386 -5.399431 1.4567575 0.03990227 -0.76373726 14.001278 -10.77666 -2.7636364 1.7012203 9.414078 8.005786 9.135449 2.8721817 -9.965059 -4.354499 11.026651 -19.585081 15.179936 5.527608 -10.7806635 6.209718 1.6833675 1.1277688 -13.99439 9.853643 20.683418 8.457699 4.2367635 -1.726176 13.69761 14.063711 -9.024214 -2.3854053 1.321381 5.268409 16.664978 -9.33009 -6.9504423 11.075072 -12.129759 4.431576 7.175077 1.8731806 -14.832027 3.3192945 -1.8271862 4.6322384 14.730899 7.7534475 12.5029335 -8.1735525 -15.716715 2.4000568 -5.686543 -3.4825711 5.4519014 -3.9898539 23.673473 8.588883 -9.274774 -1.6287929 1.4752392 6.878681 7.915733 -2.8470519 -0.7082215 -0.2834429 7.539176 10.527064 -3.4154987 3.542242 -3.3665752 0.7914849 -12.496134 -2.6513517 6.0279555 -7.155388 -5.10806 -2.6693099 2.2938 2.872002 8.096146 3.6436894 2.6970851 3.8882396 -4.8740506 5.078136 7.7659945 -1.9240639 3.5531433 1.9216229 2.7415698 -5.025558 6.67459 11.234324 1.8101441 -1.962948 -1.3011435 0.19238439 0.6480639 8.096517 0.46170628 2.6238422 -3.3491862 -6.676495 1.3455436 4.448707 -2.6952538 -1.4322394 1.8200148 -5.2456017 4.3364406 -5.196455 -2.7231727 6.402533 -9.201883 -7.9879003 -1.9749441 -0.011873752 1.553357 -1.5394397 4.653476 5.3056283 5.163351 -2.810814 -1.3651485 2.5802662 6.863273 1.495044 -9.773024 -5.2293215 -1.3994902 -6.8902645 -4.994802 -0.5987711 3.5124228 -1.9032332 2.7871807 -2.97343 -3.5798254 -1.3192978 5.1564093 7.190326 -2.8205996 3.3200204 4.547237 5.509778 4.63075 -15.87863 -2.748653 -1.0587802 -6.8231263 -6.614946 -2.6568844 -1.401303 -7.7296276 -3.632926 4.087897 2.961653 8.166046 2.3933175 -0.41008723 -2.6308208 0.9490721 10.03297 13.650627 3.3263574 2.4019535 -0.44526964 2.348611 -0.4261719 -11.326499 -6.0828886 -4.78039 3.3408155 9.832179 -10.700944 -3.9368198 -4.242557 12.648195 1.9289032 2.743215 -3.2357972 18.035414 0.09418392 3.8897202 -12.88828 3.5586293 -7.403462 5.993364 8.03826	Deacetylipecoside(1+) is an organic cation that is the conjugate acid of deacetylipecoside, arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of a deacetylipecoside.
5352481	3.8511822 1.4256971 -0.2496341 -2.5874937 -4.436482 -1.0687628 -3.0489116 -0.42437485 -1.3767449 4.822763 9.185303 -3.3981535 1.2306513 3.4048252 2.0572634 -2.5455596 7.7476683 -0.7036719 -5.7765946 0.9056375 0.8815682 -6.597612 -3.4924967 0.50213206 -4.6829343 0.29874435 1.5985638 8.400878 -1.0212557 -5.834677 0.52042013 0.022803526 -1.9327036 3.248982 7.2585783 1.4036994 0.53376085 2.3830345 -0.069451496 -0.064923696 -0.8728018 2.1723194 6.328475 -4.013407 -1.0233879 1.1108207 -0.60103524 -1.3294922 -1.6613976 0.377981 4.5236583 -3.1053014 0.93744624 1.5545881 -0.17534658 5.5661936 -2.0901039 3.8794737 -0.8750781 -0.75065833 5.303845 -2.5072968 -1.4079722 8.149471 -3.2533092 -0.37965775 2.8335776 2.773928 1.689292 -3.0235035 -1.1363369 -0.2447574 -5.415772 -1.0447757 1.8768098 -0.9475838 -1.0293072 5.5905414 2.8686023 3.5716126 -2.954143 -0.69160765 -0.74258155 6.706371 1.6056435 -3.136892 -1.4049653 -4.352774 6.159292 -1.9780232 1.9801204 -0.32475623 -0.94459736 1.8652782 -1.1874298 3.8100307 -0.16377583 1.1803896 -3.9331849 -1.0306321 2.0335798 -6.8946157 -2.4295878 -0.36976638 1.5874683 3.799017 -2.842879 -5.4262767 -1.11485 3.994093 -3.009498 3.2304928 -1.9157082 -3.5604827 3.8384376 -2.534101 -1.7609786 0.43128872 1.9153328 6.3628864 0.89911777 1.5167503 1.9838059 -0.1505704 4.885092 -7.081462 5.4364305 1.7111412 -0.8876477 4.6541996 -0.57451826 0.12508324 -6.5112333 2.8263018 4.592107 1.3824171 1.1673768 0.58498293 6.9772644 5.276926 -0.36102182 -0.7662756 0.10940215 2.5816736 0.49940866 -7.234896 -5.4083867 3.6423428 -0.9823725 -2.7304275 -5.050855 -0.6948791 -3.8578272 2.199718 3.686435 -2.4624896 -0.80903614 3.0885487 4.539981 -3.7227244 -2.769558 2.345753 -1.2934659 -2.0799623 -3.2901835 1.5502876 4.909184 4.4974294 -4.8799567 -1.9959357 0.66336834 5.724629 -1.0797412 1.3058224 -2.846856 -1.1186415 0.37555188 3.7028499 -1.6499726 0.23976485 -2.0719986 0.3462081 -6.3742847 0.57873124 1.6353993 0.58178604 -6.3805842 2.5138092 -1.0892484 0.52346694 4.2954407 2.8178213 2.1504114 -3.610701 4.5274715 0.58469176 6.8128242 -2.119809 1.9531913 2.2723067 1.7382946 2.8850935 0.7619075 4.764391 0.25163472 0.5892584 4.596061 -1.4211382 2.3807552 0.98253125 -0.09897586 -0.02331552 -0.6378629 -4.974214 4.135459 -1.1904341 0.9704596 -2.6575484 0.4682323 3.5510507 3.296491 0.64274716 -3.663812 -1.0497644 -0.857496 -0.730877 -0.3301391 1.1722817 0.8152127 4.4475927 -0.564424 1.2607969 0.7883608 -2.613712 0.9983536 0.57519746 -0.6048712 -1.8939855 -3.882809 -7.4667454 -1.6354245 1.6472956 -3.5959055 0.47248635 -4.320699 -0.98714125 -0.8144352 3.3698366 -3.8975928 -0.9825796 1.258013 0.8658863 -0.3847277 -0.06708796 0.0501101 1.9908701 2.437088 -0.08346456 1.1454896 -2.9544032 -3.5154054 -0.399111 -3.8821316 0.025265586 -2.8461065 -0.91691244 2.1060615 0.30516383 3.256585 -2.1310198 0.36173785 -1.9484688 -0.78095055 5.9150095 0.6104887 0.009713247 -1.6360946 4.471451 -1.5346178 -2.1799257 -7.903288 1.7193596 -1.0490248 1.6319323 -0.8888937 -0.487386 -5.167711 1.4047327 4.9822555 4.3832893 4.1294446 0.08828866 4.8111014 2.8615515 -2.6744227 -5.549865 0.85445166 -0.31198764 1.4871603 3.3414125	Beta-ionone 5,6-epoxide is an apo carotenoid monoterpenoid that is beta-ionone substituted by an epoxy group across positions 5 and 6. It has a role as a metabolite. It is an apo carotenoid monoterpenoid and an epoxide. It derives from a beta-ionone.
24771796	3.7283158 2.7304919 -1.6332009 -1.6470716 -1.5769558 -1.5257115 -5.9415617 1.360997 1.6622716 5.8394117 2.898841 -3.9530942 -1.1882116 9.333692 2.8519015 -0.5469334 7.0097404 -1.8513533 -4.8130937 3.8912184 -3.3966105 -6.8905435 -6.7999816 -0.9377934 -4.230214 1.4361957 -0.12727056 8.762518 -1.3084605 -4.764411 1.2376412 0.050558776 -0.72280675 3.9707463 5.853922 0.051354196 -0.38506567 3.2694974 -4.610748 -0.20232117 -3.683154 2.6399934 9.715669 -0.11292033 -1.0116202 -2.3695004 2.5736816 -1.267537 -0.42750177 3.5572307 3.8663561 -4.7368374 4.0106983 -0.28968215 0.7787117 3.922552 0.6342443 2.7486606 -1.0420761 -0.47114637 4.748881 -3.7003536 -2.590229 5.6743393 -1.9842497 -3.0506432 0.5266286 2.8951266 -0.4460351 -1.0355973 -2.1998193 2.0449717 -3.206058 -1.9477487 2.6578736 -2.9891841 -0.4011526 5.767526 3.0194793 2.919991 -1.1392243 -1.0119523 0.49819392 4.3413997 1.8160497 -2.9746175 2.5725238 -3.7655456 7.584928 -3.790343 0.3702201 -0.035290897 -0.7368051 0.6433586 -0.9582062 2.5419397 -0.57145685 2.106235 -4.339272 -1.1628821 -0.31128278 -6.5280395 -4.759389 0.6670555 4.0708284 2.7969117 -2.7418633 -4.6385155 -1.3701813 3.7501655 -4.444995 2.429096 1.0618469 -0.99348056 4.380188 -3.7804053 0.31924903 -1.6964041 3.6813505 5.399702 2.8304908 1.6099373 -1.8338528 -0.4667101 5.2391934 -7.452485 5.879036 0.8202473 -2.112867 5.7771506 3.1265352 1.0865755 -5.2767825 1.3621718 6.592669 3.0322363 2.362086 2.2395682 4.942697 6.5923247 -3.5271592 0.053307194 -0.14459485 2.50486 2.0783267 -4.465382 -3.6586583 3.7645338 -4.8321643 1.2391597 -1.2442994 -2.7148275 -5.084283 1.470199 1.8466812 -1.6746427 3.872975 3.5791912 4.310251 -3.002514 -4.0991664 0.96705705 -3.9612343 -2.7327986 -4.533433 -0.6802294 4.620338 1.7093372 -3.347589 -2.108612 0.885971 2.6538515 1.037369 0.17715861 -1.1428854 -1.6438351 -1.6411283 5.2133417 -0.31576556 1.520839 -0.24458057 3.1922262 -3.5310009 -1.9173827 3.0213606 -1.5047566 -3.6381838 1.3775408 0.62545073 1.8104415 4.4399147 3.237123 1.1542344 -1.8512949 0.24508208 1.0382178 2.2273307 -1.002022 1.1111008 2.6601121 2.1803186 -2.6568253 3.989744 6.464237 0.7346128 2.7182195 2.1090693 -1.4015336 1.5748923 4.447009 0.83919275 0.8260664 -3.030536 -3.6818042 0.95023084 1.7094225 -0.07251385 -1.2694197 -1.2087826 -0.96360034 3.7330527 -3.0552118 -2.3592985 -0.5378871 0.068884045 -5.7959723 -0.75662416 0.07558872 1.0705365 1.7675087 -0.8238474 0.15695514 3.7787938 -3.728812 1.8185595 2.4492047 2.3031886 0.67505455 0.1537568 -5.0117955 -2.7381282 -1.2579048 -2.8735583 0.8464746 -2.825356 -0.64867884 1.0471739 3.7268872 -1.252952 -3.4992585 0.9743861 3.120099 -0.3664941 -0.19640914 0.04930398 3.9132295 4.37283 -3.623718 0.6476582 -1.7440398 -4.2689996 0.19039612 -4.51337 -0.5933486 -4.5432463 -3.6042225 1.9860654 -0.40094566 2.5476737 -0.30154422 0.7939236 -0.11148533 -1.6391876 6.169636 2.847681 -3.5806828 -0.2930581 1.5547572 -0.7495474 -3.2014596 -7.414126 -1.2949066 -0.9544138 0.52640146 1.5015247 -5.3750906 -5.6778655 1.0448753 5.566567 2.6245053 2.6848016 0.4332875 8.010648 2.0760024 -1.90887 -7.5552583 1.8293222 -1.4957782 0.49613142 5.1313047	[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol is a primary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
11060947	-0.40845817 13.104017 -10.318707 -4.0908637 -10.439913 0.6079544 -7.038045 5.962788 -1.1262445 0.10848221 3.255092 -12.137842 12.65177 29.425331 2.0057995 -7.8166175 14.91215 2.971659 -19.286516 4.7594705 -4.0916004 -5.7943177 -1.4303778 -14.840947 -7.6218357 -2.3844755 2.5708518 14.407316 -10.214722 -6.549575 -6.376645 -0.44943646 6.5264115 11.624472 9.53173 13.569579 0.9314996 7.7906647 -2.5697124 2.1557956 5.225874 -6.6180897 0.013853788 -15.37957 -7.7151423 -2.3083677 3.5613728 -0.7180795 2.4945683 1.7447613 10.718084 -3.2141757 7.1369486 16.985558 -0.6692367 -1.7997448 -1.6790794 -9.532356 -3.2331061 0.12377107 -2.1449423 -1.6172806 -5.619717 12.243226 -2.1910732 4.0171256 -0.6902801 10.62057 5.093965 -6.6639934 11.951891 6.7027173 -13.181883 -10.042127 -3.2922752 -4.911017 -13.149625 16.268272 20.215233 18.59535 3.037983 -10.405402 8.200523 12.708518 -0.9362543 1.1110334 0.32914364 -0.3232551 10.346905 -10.869577 -10.614797 5.32593 8.98349 -0.06391187 -6.054101 8.25273 2.438882 0.60304904 -5.0129786 2.866131 3.8098946 -16.512848 -17.491007 -7.783671 1.4293365 2.877189 7.802472 -6.017426 3.6168118 1.3103762 -3.0856476 -2.9162226 -17.911634 -9.580332 0.7229644 -4.231764 2.948534 -5.1721253 4.940965 15.77974 10.895213 -2.674365 -12.786072 -8.026744 11.371468 -18.10776 15.027531 -1.9441965 1.3663388 9.327593 12.874359 -12.507684 -16.482594 -2.2860827 22.19304 0.7876616 3.3660312 -0.33631694 20.477137 17.705503 -7.2473297 -6.095134 -3.3462615 12.8551445 13.646152 -10.676044 -4.5498867 8.192561 -12.826945 1.8806856 1.85174 -2.2915688 -40.32234 4.656634 0.54610825 -8.6191845 9.964574 12.389289 9.007862 -14.756533 -5.6904964 12.0054865 -8.668485 -7.6326942 9.864333 -3.201592 7.4747314 12.450869 1.7601013 -0.40364906 -6.5098214 4.787814 6.3785143 -6.2688785 1.7667854 -3.8177211 12.698699 4.074619 4.0602117 8.174342 8.08481 -5.8770375 -6.5148096 -9.136357 11.741936 -13.6725645 -20.461786 9.660256 7.748289 0.42837209 19.62917 14.477118 -0.15642229 -6.755511 -6.7560625 3.7088475 8.187107 -7.612628 3.667251 -1.7702317 -4.7265134 -10.040676 6.8671207 5.5260286 -6.7090273 0.22958663 2.0473313 -13.906094 11.934199 0.739316 3.4372406 19.27013 11.144591 -2.0412948 15.182184 -5.8359685 3.8784924 1.6119192 5.3373795 -0.7366469 0.39946684 -7.83598 -11.353442 3.5368445 -22.898342 -2.4847894 10.14138 -10.9645605 1.2505562 -10.566882 1.2678907 8.935107 7.879345 -13.798557 3.2937264 -4.926143 8.262168 -2.3815591 4.7757807 -2.5060387 5.9088836 -10.36461 -5.41463 -6.9527264 -1.3570449 -4.1406097 5.974111 2.5334594 -1.1314564 5.8205757 11.181826 6.697129 -1.0355086 2.6116955 -1.7265848 -0.72765195 15.791355 -10.785025 -2.8362522 -14.487787 2.3597193 -11.379945 -14.181343 0.5865005 -17.73199 9.621741 7.090361 -0.7011067 1.8822757 3.8821192 -3.5526493 1.1708896 8.047924 13.825932 -1.6695745 -4.536952 6.6014977 15.725973 2.8001628 -12.465956 -22.499245 -4.7732844 -12.528341 5.0036683 7.955872 -6.382637 -2.6480436 0.9469792 14.57169 -3.2405562 1.763941 3.0097556 14.425749 -3.344794 2.7972426 -3.5541337 6.3598948 2.2617812 0.8998026 6.1935735	Bilirubin IIIalpha is a biladiene that is a linear tetrapyrrole and a regioisomer of bilirubin IXalpha, in which the dipyrroles are of exovinyl type only. It is a dicarboxylic acid and a member of biladienes.
15991545	7.006565 21.300028 4.539079 -9.650648 7.5893993 -26.823473 -3.405778 17.260523 3.172432 13.878897 16.573374 -18.89491 -0.6767371 7.22737 4.5811825 -9.32538 5.987448 0.8265324 -35.922424 14.166743 -22.701353 -18.93388 -18.713709 -21.759575 -17.249056 9.824939 4.2700515 20.97301 -9.680068 -15.929028 1.005153 -1.7830064 2.6196666 18.676254 22.171036 10.081033 0.8572679 23.829935 -1.3137124 6.3893185 -13.073103 -3.1503887 -5.335433 -8.648266 -23.108454 -0.6484895 5.9075217 2.1608646 -1.7576234 13.525118 22.719929 0.7557441 13.395594 13.252345 19.749733 -8.356262 3.8748016 -1.4531022 -7.4466257 -14.209701 2.5778744 -17.381647 12.549004 22.8694 -2.2667587 -0.13904522 5.311836 1.599252 6.028255 3.6558826 -0.5942477 6.4446487 -23.066334 11.563572 -1.5909996 2.7555373 -17.963217 11.876343 5.6046762 7.186592 -11.40826 -8.854663 -0.84747034 12.885925 2.83312 -3.7637787 14.140249 7.3569846 22.01739 -12.739695 -3.0025475 1.0767226 8.800887 3.1200979 -5.5309525 -0.01835145 14.40621 -2.1059425 8.050848 6.663376 11.995593 11.185994 -13.589509 -1.5722594 -4.3881927 -0.18812016 1.496692 1.2159326 7.450837 25.974136 -19.680256 -2.1739287 -15.001134 -3.1723151 14.256347 -4.185459 -3.0042777 4.3288956 16.070387 17.716509 21.485037 1.5269622 -28.640099 -0.5216204 12.095688 -26.734476 31.682678 19.286722 -3.129575 21.699406 18.778746 -1.9876381 -19.952541 21.3262 29.083555 -0.9695327 9.799927 2.4099212 32.699295 15.13983 -5.3286457 -4.715438 4.1861005 18.176003 31.394985 -28.914385 -9.468207 29.920938 -26.560617 4.8550787 16.803955 -0.2370351 -26.48339 6.0920324 -9.704148 6.4962664 22.194048 24.833519 29.17486 -11.886874 -17.344452 1.7396215 -24.785833 -13.439439 10.516403 -10.453436 32.90873 15.767084 -17.647636 0.40752643 7.8149633 16.014942 11.04937 -5.279351 -0.5226871 -7.5729084 30.110504 12.6531925 -8.856693 -11.215719 2.2736895 -1.721762 -8.430079 -0.5160936 18.876099 4.2338624 -2.541043 -3.8424265 5.487853 3.201339 16.214193 17.255014 1.6895013 -5.8076305 -4.913202 7.6296945 3.177856 -0.4012321 -0.27610675 -1.2473296 -10.826833 -10.468375 13.921067 17.851034 2.7541552 -0.5966308 3.536514 -3.0371284 11.978436 13.959926 2.6920805 3.196862 2.065592 -0.14461805 0.8771349 12.3946 -9.269305 8.122373 16.077682 -3.0852568 -5.8358297 -6.7753625 -10.210402 10.2433405 -25.038994 -9.318747 -8.697538 2.303781 -1.9559538 2.2751462 -0.13484015 13.539439 -10.102382 -7.019484 0.32889736 2.4487548 22.022202 -3.4584177 -4.915068 -4.3990474 4.799497 -0.68890035 0.8313371 -5.8703094 13.0352335 -0.6549309 2.3047276 -10.6391325 -6.106719 1.2548547 16.443369 7.1506042 4.455049 1.8638772 -2.335358 6.91742 6.0872283 -23.492971 -7.99532 -3.1413112 -2.7001607 -10.8757105 -5.128389 -4.063278 9.292447 -3.35833 9.011842 -0.36547613 12.15273 -7.705619 -1.8593938 2.5567372 12.711882 -1.4957911 22.483215 9.444542 -4.810189 -14.635533 3.3548472 -0.44696027 -0.9412403 -7.2511435 -9.084696 0.26728773 16.343922 -8.324398 0.35235888 -6.4897976 11.721331 -2.8738315 18.2437 -2.8314981 17.615646 -6.9781013 2.5727034 -21.847424 -0.19839507 7.5213046 8.299303 9.481198	(2S)-2-methyltetradecanoyl-CoA is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methyltetradecanoic acid. It is a (2R)-2-methylacyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2S)-2-methyltetradecanoyl-CoA(4-).
85904019	2.9623733 2.8238442 2.39287 -10.366922 2.9315128 -4.9088616 -2.6968906 7.560466 -7.603487 4.3062544 5.7551003 -12.740317 0.87070346 -3.489402 -2.8348355 -5.5011854 -4.252236 6.559465 -10.148784 -1.603165 -7.9276857 -4.033846 -0.32525378 -18.003448 -3.2506933 10.904913 0.32690865 11.635329 -7.79824 -5.6196327 2.2886908 -6.3960457 -2.0085855 6.89992 9.357896 7.173518 -8.577012 18.386938 -4.234888 9.014543 -2.8029006 -13.519552 -0.8965935 -2.2077055 -12.846594 -0.9973093 -4.0549498 4.9094977 0.19629113 9.812517 7.868367 4.4252334 6.7784705 6.9043665 5.228641 -10.523087 2.432518 -1.6309172 1.5126425 -4.140428 -3.9004478 -14.816877 1.6831598 17.01003 9.214594 0.39737362 -1.6252879 -1.3037081 2.7083018 -3.2068956 -1.7915425 -3.607878 -5.191085 8.130861 -2.6253428 0.21351308 0.19422112 8.747112 1.2711328 1.183444 -9.19272 -0.98084736 0.51151633 8.740556 3.2162428 -0.45451736 5.605038 2.9887903 16.864012 -7.292588 3.417582 9.002129 7.385808 -3.0978208 1.551383 -1.162467 0.5593562 0.9179966 6.2759757 11.657824 6.7166243 7.1623144 -6.4325166 -0.17834195 -11.474068 7.633301 2.783457 4.3081274 5.0094576 11.866814 -6.174828 8.132091 -10.265129 -2.3306117 2.193843 -2.1442788 -1.29047 5.313175 7.6377616 13.885613 15.3324585 6.5532737 -10.719219 0.52010256 4.0907154 -18.283855 8.539148 13.320952 1.9005708 6.23187 15.959405 -10.697698 -5.222682 5.233469 7.644278 -3.5641968 6.8822637 4.38883 17.191227 -2.6702905 -10.831563 2.5092075 0.35760918 5.9343767 13.48399 -19.385778 -7.633573 14.053147 -10.466278 2.2865562 4.2565517 -1.1049535 -8.303829 4.8563924 -7.2799983 4.547965 7.3986206 13.626059 18.502075 0.37201333 -11.187553 2.3984134 -8.050837 -10.517414 9.418507 3.2106926 7.177862 12.919857 -5.066958 9.253027 4.9307227 11.704898 -2.9914346 0.9475186 -4.421727 -2.245648 16.991295 6.85129 -18.049105 -19.043457 1.3635026 2.0103712 -5.5669193 1.681372 9.549769 6.2039833 -2.0732055 1.27209 7.42353 12.770857 2.713898 16.714506 -5.7590723 -0.4168197 -0.6594901 2.0544567 -0.07593791 9.162318 7.4613724 2.8459132 -8.72043 -1.3714435 5.322057 5.59058 2.3114498 -11.84442 1.1818271 -0.09143101 -0.08864325 0.36198485 -5.4423623 -1.8843784 6.492607 -12.467052 -0.7288345 -1.8090262 -9.52807 -1.1671112 10.844829 -5.5527463 -5.0321116 6.208983 -6.831454 5.817548 -24.217094 2.6675098 -6.97889 0.40633267 -8.419362 11.006842 -0.91310656 2.0228698 -7.509268 -5.283921 1.3851581 0.29998183 14.569118 1.203115 -4.5990987 2.583791 -2.6591995 -4.6836963 5.383589 -3.6286807 4.7178245 6.4231005 3.569042 -4.555417 -5.8336744 9.1959915 7.204728 -2.134586 -1.0814234 3.2358665 1.5283985 -4.5443654 6.4345593 -10.095729 -9.829184 -5.0188932 0.9113233 -6.865518 -0.79217553 -5.1626816 8.3356695 -0.09721121 1.8071158 -9.19967 10.231352 -3.249665 -7.1027465 -6.593796 0.9185064 2.3101408 1.2537271 13.94893 -4.952611 -5.36366 10.22256 -6.591345 -7.647607 -2.0646265 -4.366794 -3.3009708 11.679704 4.741084 1.2318896 0.03835331 8.351726 8.223704 10.225027 4.1820507 6.865712 -0.22000721 3.7972915 -10.565887 8.030461 -0.73796046 5.196684 7.373327	26-methyloctacosan-1-ol is a very long-chain primary fatty alcohol that is octacosan-1-ol substituted by a methyl group at position 26. It derives from an octacosan-1-ol.
10106330	-2.0774798 5.322295 4.0404487 -2.4967473 -0.2979771 -11.394028 0.17874391 -0.54013205 5.014673 1.8028738 0.878706 -3.9499776 -6.020857 3.7764895 1.5324376 -0.5812118 2.4704144 -3.628467 -13.857495 6.4442735 -4.0728903 -7.008445 -5.1666203 -3.7581935 -4.3525667 1.3200341 0.9818135 3.4047265 0.9521916 -3.2135198 2.0837247 -2.236117 0.3853142 4.333276 10.1384 1.0312653 -3.3392808 6.0517664 0.8820784 0.05316378 -5.769744 -0.06142065 -1.5068831 -0.48031503 -2.3602297 0.05563861 -0.45992583 4.9832788 -0.80597425 11.9110365 4.0816774 -0.7145586 4.822904 -0.42165557 6.885249 -0.54529893 -0.757222 5.0319743 -2.160116 -2.0950813 0.9968867 -4.8936973 2.308856 4.0117764 -2.9533792 0.063351385 2.7225788 1.9703385 -0.55424654 -3.5904813 -0.2416665 3.861176 -3.8034227 2.02769 -1.030545 -2.8346374 -7.2353854 7.1172466 -1.0112631 1.4199225 -4.851539 -3.5494459 -2.5637927 1.8198712 3.213336 -0.75002456 5.8454366 2.826003 6.365908 -2.0414765 -0.055977106 -1.4658201 -0.6842145 0.73200995 0.101165235 -1.5584928 3.1436412 3.0357134 -0.22223572 -1.0898635 5.4695253 0.27608952 -6.8461046 -1.3272018 3.187001 1.4737313 -0.5956013 3.4710166 1.1897072 1.8582467 -3.9085014 1.7671021 1.5878323 -2.4562397 7.7387924 -5.2728195 -3.7026632 2.9448276 5.1368413 4.3803916 5.6417775 2.2882085 -7.6467896 -1.530868 2.124405 -9.92655 8.138008 6.127301 -6.2853103 4.026138 0.6029679 2.4001746 -5.850074 7.737136 11.977531 1.9671826 2.6043046 -0.94840276 10.468417 6.17928 -5.9338937 0.38446018 3.2061574 3.071697 13.103807 -5.4320116 -4.6603527 9.460729 -7.4349313 2.0820222 5.5716996 2.1204593 -6.375245 2.313527 -0.52121145 3.7157333 9.516476 6.219877 11.172994 -2.9175315 -9.047209 -0.03946954 -4.144361 -1.8756869 3.157428 -1.3330358 15.468446 2.9736056 -4.4769645 2.0747073 4.222966 6.032072 4.015647 -2.1012108 -2.2710085 0.538352 8.669422 7.187361 -3.0426652 -2.311901 -5.144847 0.104759455 -5.6360035 1.0025375 1.5401827 -1.5138216 3.0230434 -3.54358 2.3576884 0.16809031 4.6881576 4.4658203 0.58423483 2.847818 -0.14384405 4.2609086 1.9733716 1.6511384 1.5152311 0.845801 0.70207 -0.070009954 3.819811 7.190948 3.5890582 -1.0321531 -2.0504587 -0.1776677 -0.19134724 4.557892 1.3280518 -0.9820011 -4.4369564 -2.2611437 -3.4603453 4.2197294 -1.8896251 0.8876146 4.686117 -3.90911 -1.5246645 -0.42380103 -0.12496592 6.4528646 -3.784311 -4.5914965 -5.476544 2.3521135 1.3102255 2.4613636 1.3214163 1.5359658 0.48471057 0.7725704 -0.9101262 -0.44995174 6.6618295 0.9906201 -7.8831306 -2.7597837 -1.835166 -2.154816 -0.40629864 -1.6128321 6.3364825 2.0771494 -0.97210115 -3.3626883 -1.80345 0.24687372 2.937088 2.2037928 -2.9621243 1.9838696 4.915176 2.088361 0.9428888 -8.179683 -3.562264 2.5836396 -3.9115334 -3.8951228 2.8080835 0.3294379 2.1341665 -2.0808444 4.220162 1.654876 4.9594326 -2.021642 -0.16921298 0.8465209 -0.6772754 -0.14214393 9.16772 10.362494 -0.6915404 -4.7523055 3.2293532 2.534581 0.26541805 -1.362413 0.39221457 -0.5815941 6.778987 -4.2536197 -3.1158452 -2.331724 6.9851727 2.2519906 2.8010051 -2.8884792 9.886589 -2.301401 2.237413 -9.015417 -1.6243142 -1.9095179 4.7242684 2.9173067	2-O-(alpha-D-glucopyranosyl)glycerol is a glucosylglycerol consisting of an alpha-D-glucosyl residue attached at position 2 of glycerol via a glycosidic bond. It has a role as an osmolyte and a bacterial metabolite. It is a glucosylglycerol and an alpha-D-glucoside.
91826600	-0.09400599 5.679033 0.6931657 -1.6778607 -2.6175246 -8.533835 -1.080602 0.1429689 2.8923452 1.991661 0.60831076 -2.3435972 -4.066886 1.814653 -0.07130274 1.3748028 3.6227756 -1.9038082 -10.845267 5.2645893 -2.6899872 -9.009411 -5.71775 -2.3447106 -2.7573993 2.3168647 1.744611 4.0680585 0.08097106 -3.344457 1.8037689 -3.553014 0.71612597 5.0448136 6.66915 1.2748222 -2.5319483 4.869415 -1.2924192 1.2281964 -5.62463 3.053139 2.502345 -0.34816116 -2.5678997 -0.027119761 -1.0609943 3.4498894 -3.0440965 7.0179286 2.828385 -1.3144566 2.3412457 0.6224034 2.4539754 3.2159457 0.09153409 6.044074 -0.5605373 -1.785938 2.7394972 -3.7425737 2.0400937 6.7467628 -3.5266886 -1.7180383 3.9250588 2.659867 -0.50913936 -1.9767512 0.330531 2.7015703 -5.1133842 0.55452394 1.1243759 -1.2700895 -3.4009204 5.5239663 1.1274081 3.691495 -4.7149773 -3.5631192 -1.1356021 3.151137 3.2188404 -4.204524 2.8059647 1.0833864 5.295695 -0.5784338 0.54938376 -1.4180919 -1.750622 1.7647822 -1.399219 2.4944673 1.997346 -0.12763536 -2.3777714 -1.0011083 4.4395995 -1.45742 -5.4429736 -1.764081 4.4787054 1.0979728 -2.1068544 1.6461121 -0.45250928 2.8074062 -3.1258278 0.5526424 1.6326371 -0.48836395 8.208907 -4.2978816 -2.152202 2.1703053 3.873741 3.3111105 0.81127936 2.1675916 -6.321042 -1.174298 2.304177 -5.7336655 4.75278 5.9294405 -5.199521 3.2731838 0.20927861 2.8617172 -7.230447 5.2858915 9.904137 -0.1246435 0.9111809 0.01542997 9.249475 4.811929 -1.7317326 -0.7241906 0.51785 2.7535179 6.8038454 -6.3317084 -4.8074384 6.745594 -3.905374 0.54228014 1.1437552 3.1308365 -4.7738347 1.8990347 1.3597631 3.5522559 9.360775 4.9155293 5.5585895 -2.7983084 -6.2443404 -1.1541394 -3.3892665 -1.5051224 -0.15930748 -1.8012525 11.739596 2.2010221 -4.268373 -0.8074977 1.5329406 3.7311401 4.039396 -2.4094927 -1.7515028 1.109047 7.7415786 6.4112444 -3.1467524 -1.4385391 -3.2203715 -1.9859319 -6.610984 1.719483 2.545579 1.2423077 0.5390846 -1.6523367 2.8923025 0.73169446 5.0627265 3.8942375 1.9915448 0.07030526 0.4844595 3.8784034 4.381526 1.71442 2.0787938 -0.21642795 -0.38545394 1.2329315 3.0252984 5.3418813 2.688722 -0.47485977 1.609128 -0.8660931 1.7503406 3.3856404 3.190258 -0.2640406 -3.13373 -2.041943 1.0976018 2.2494256 -1.6017166 -1.1645693 2.39664 -0.24009562 0.3128214 -0.3652296 -1.2318285 5.3244467 -5.3397403 -3.6389494 -3.805868 3.2176857 -0.5257207 3.0127745 0.7580242 1.6684973 -0.114149675 0.8786792 0.7467453 -0.2948848 3.7817051 1.2759128 -5.400658 -5.397492 -0.6895718 0.26352984 -2.3165393 1.0252821 4.0196733 -2.035623 -1.3618648 -1.0634681 -2.154536 -1.3001351 4.392204 1.0086242 -2.9603605 4.1339927 2.0550935 2.48679 1.5493134 -5.07345 -0.7992765 1.8671135 -3.2002113 -2.7643278 1.2025814 0.37017542 1.4821658 -1.9621015 4.6832666 -0.0097354725 4.1044273 -2.1474192 0.71017367 1.5740918 -2.2385108 1.3542788 6.3154664 5.7830744 -1.0193834 -2.0113184 0.1736965 1.8320863 -1.3298912 -1.2193756 1.474168 0.5759558 3.8339803 -4.100383 -4.3667283 0.26217005 4.867179 1.0644978 4.0378513 -5.8253245 9.667678 -2.2152464 -1.5692638 -8.870689 -0.29756308 -2.8592026 4.5943475 3.635802	8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid is an amino monosaccharide obtained by replacement of the 8-hydroxy group of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid by an amino group. It is a carbohydrate acid derivative and an amino monosaccharide. It is a tautomer of an 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid zwitterion.
53356307	-4.365599 6.2904882 1.5141604 -2.588537 -0.22148179 -16.661146 -5.3393226 -0.48040056 4.734209 2.1258502 9.170997 -10.371297 -2.0720744 15.623024 9.518802 -0.17276485 6.758965 -2.0772915 -22.520706 11.646785 -3.8773718 -9.364139 -1.2556987 -8.608473 -5.0052905 -0.3543245 -1.4038259 12.220225 -1.3557655 -4.5216017 3.235587 -2.078565 5.890629 8.633317 7.2712955 3.9135418 -1.5456703 6.7551746 2.6407683 -2.4712188 -6.1404653 6.5511794 -3.3945136 -7.953094 3.0159514 -6.6296277 6.64463 -3.4177134 2.7316668 14.121439 9.861173 -3.6397066 6.871997 4.3470383 6.551457 2.1735938 -6.931254 -0.44347084 -5.6563053 -2.0879922 -2.3111625 -5.394057 -4.284855 6.816421 -1.7801173 -4.1748457 3.0662303 1.216989 0.33004686 1.8551769 2.9692414 1.5406758 -4.48264 5.464345 -2.3633053 -5.6534505 -15.715034 15.137719 6.6130414 9.314097 -3.4394662 -8.4772835 -3.01241 0.30330834 3.556026 -2.962804 -0.026299924 -2.4635344 14.562026 -4.5161743 -3.6478777 -5.549383 1.4630035 2.5850887 4.0872746 0.0969221 7.148333 1.1550919 -1.9403458 -2.5059066 3.54751 -7.916886 -11.767809 -3.4046638 6.0251584 4.767775 -0.067386776 -9.158343 3.189645 3.1796925 -5.4131875 -0.87317544 -3.7460966 -1.006494 13.1231985 -6.0201135 0.36120152 1.6497238 5.636784 5.9314303 8.412867 0.4250319 -8.284247 -2.9953425 9.8732605 -16.931023 12.496435 7.7559204 -9.831948 5.6802263 2.2778978 2.5644262 -13.365034 6.9458265 17.84216 8.765064 0.5354874 -2.9910634 9.255586 12.494243 -7.936145 -1.310826 -2.553569 3.1846445 18.532206 -11.800488 -5.074741 6.1274843 -9.373937 4.4927487 11.969488 -0.8648393 -17.059992 4.7446456 -3.1624866 8.510577 13.545254 3.8028347 9.982069 -9.623332 -12.941821 0.49954635 -4.9569917 -2.7071748 11.787982 -5.2521954 21.86283 10.20051 -8.363919 -3.290864 6.2379146 6.3591795 8.505619 -2.0895784 2.6420496 -1.3768961 9.19466 8.001313 -6.5603914 1.1237187 0.47500306 0.12589018 -12.005579 -3.5937822 5.3043914 -4.546471 -5.4193916 0.31025973 -0.0065938123 1.9250516 5.337289 -0.033898436 3.5133286 2.0067198 -5.030683 2.1822245 4.5876603 -3.0961275 0.4806218 -0.7099801 1.5520779 -6.3673677 5.260614 8.319528 1.878899 -0.6909608 -3.280281 0.46204123 4.143868 7.056939 -2.1927018 3.6003466 -3.0509195 -3.2646425 2.177024 4.3831224 -2.7502797 5.0529594 4.1472845 -4.690706 4.3183484 -7.8861947 -6.3821764 3.580829 -8.564617 -6.044955 3.1672378 -0.25270247 3.0959742 -3.2733567 4.8862143 11.083232 1.1905617 -3.5030687 -3.6784031 2.0739515 2.8378546 0.33135587 -5.863291 -4.2621865 -1.1102006 -4.177301 -2.7680423 -0.85930085 4.113571 -1.0959859 3.9904563 -3.5515904 -2.8978338 1.0405122 0.7317057 6.983302 2.991568 1.4854391 -1.3616186 3.3873281 -0.3047232 -11.653285 -0.9590116 -2.7982354 -5.12843 -7.082103 -4.114474 3.070237 -5.0604568 -1.946861 -0.44935155 3.0470483 2.8046393 3.7007737 3.031807 -4.2983074 2.1756225 9.631621 15.403306 2.4040217 3.9374413 1.4890037 6.134722 1.7674338 -8.900351 -8.682046 -7.7130218 6.369017 10.238642 -7.4606586 4.016937 -3.4712656 10.050763 0.816221 2.8330734 -0.02507233 15.3564 -3.6035948 4.823763 -8.977716 -0.539741 -4.4479547 5.704485 8.610652	1-O-3,4-dimethoxy-5-hydroxyphenyl-(6-O-vanilloyl)-beta-D-glucopyranoside is a beta-D-glucoside compound having 4,5-dimethoxybenzene-1,3-diol as the anomeric substituent and 4-hydroxy-3-methoxybenzoic acid as the substituent at position 6. It has been isolated from the stems of Gordonia chrysandra and exhibits inhibitory effect on nitric oxide production. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a dimethoxybenzene, a monosaccharide derivative and a member of phenols.
7016094	-2.7193887 3.5525334 0.3651122 -5.087977 0.8343594 -6.863416 -2.5019054 2.974977 -1.8230813 -0.03418454 2.7844844 -5.3521433 1.2736623 0.91796386 -0.15432537 -1.4762061 -1.6010973 0.60255516 -8.280152 4.2847204 -5.8556757 -3.1973083 -2.8011231 -4.298115 -2.0877461 1.7548409 0.7478584 1.8147475 -3.2314417 -4.5881696 0.6889564 -2.421444 1.9917539 2.7126555 1.8008882 2.8395166 0.3989687 3.2994418 1.5819345 4.5139613 -2.2528734 -0.9168035 -1.6920054 -0.78346175 -5.815602 -0.29314145 1.1738179 1.9233725 -2.1669717 4.114403 3.4489343 1.4700481 1.2659899 2.443807 2.7253332 -1.1657635 1.81821 0.22398582 -2.2669163 -2.3643425 -2.104116 -3.1002927 5.210057 3.6286213 -4.6353993 2.8790329 2.0557506 1.5675662 -0.27853245 0.91343623 -0.17467421 4.762868 -3.8827186 -1.5234292 -3.3037763 1.1526902 -3.8928597 -0.26389316 1.120028 5.5658846 -3.297244 -1.6466062 0.27970773 3.7348146 2.3059042 -1.2634624 3.364321 3.2220192 3.9497333 0.30745167 -2.2433662 -0.84824884 -1.7804419 1.774828 -0.63140917 1.3423332 -0.044949815 1.0096275 -4.82476 -0.12611422 1.171014 1.5764787 -3.3766901 -3.9918458 0.97124493 -3.476056 0.24945022 0.24956204 -0.6492066 2.6507719 -2.22418 -4.921418 -3.0007591 -0.274129 2.6926224 -2.3225436 3.085089 3.7425165 3.855263 4.162704 1.9302294 -0.465972 -6.287847 -0.4075565 3.9518094 -4.2425604 6.843948 6.598681 1.181602 1.0942621 6.7621303 1.6589279 -5.1753573 4.006569 7.3678446 0.83416736 -1.350366 -3.1861546 9.506224 2.4274268 -0.81762844 -0.8164078 2.8486028 5.285682 8.286912 -8.407006 -0.95927405 3.7222698 -6.4550786 1.4254375 3.717916 0.75087714 -7.106523 0.33135626 -0.6993077 0.4308498 6.5315137 2.451622 4.599291 -3.6327038 -4.000997 1.4290105 -3.3434558 -4.5693007 2.1521668 -7.338911 8.701471 1.5918938 -1.7426244 0.24862382 -2.6396658 1.7329075 3.820326 -1.4317313 0.19794545 -2.5561764 8.153719 5.0330486 -4.958271 -6.97228 4.0991974 -2.7521024 -3.9489512 0.6136819 6.8831015 0.3882822 -2.6475227 1.31202 2.0792418 2.238726 9.628966 4.8400254 1.3555726 -3.6347718 -2.996157 1.0565916 1.1019973 0.3490892 0.42976394 -3.4351614 -0.930792 -5.1054845 2.673699 2.1528125 -0.8269134 0.85907185 2.998209 1.6472149 5.086832 4.8586636 2.248907 3.0042708 1.3760256 1.5965668 3.0387144 2.89217 -4.502156 2.2901084 2.5549285 -0.5711805 0.2837602 -1.3921549 -4.105484 1.8957118 -7.1463723 -0.37951356 -1.3746753 -0.51828146 -2.7085195 1.0741928 -1.5174782 3.8517241 -3.2302017 -2.7064726 1.8236634 1.8322845 2.5198922 0.78415596 -0.11901489 0.9105019 2.735686 -1.7341862 -2.0522928 -0.96305346 3.0928109 -3.127587 0.2654177 -0.23339516 -2.8230875 1.9873537 4.9968653 3.600623 -0.5220869 2.4064283 -3.4914732 0.98676634 5.449584 -6.2364087 1.3540246 -0.40254942 -0.8243746 -3.906378 -1.020701 0.9790601 -0.46875355 -0.31848785 2.8359423 2.1763096 4.290998 -1.7015356 -1.4291971 1.3431067 1.6158924 4.743164 7.3898573 -2.4675157 0.9938633 0.22941871 -2.8358436 -1.7495446 -2.7052617 -1.9914354 -1.7476753 3.1220775 6.1611204 -3.4916046 1.0793422 0.6047253 2.8467464 -2.3707476 7.6293273 -0.9850723 3.7352395 -3.434274 -1.2450261 -3.6814296 0.06384884 0.015310612 3.764513 1.931171	Ser-His is a dipeptide formed from L-serine and L-histidine residues. It has a role as a metabolite. It derives from a L-serine and a L-histidine.
11664897	-2.740659 11.610949 0.3378989 -5.4399037 2.307751 -29.18514 -7.082878 4.965308 5.8560534 5.156556 12.315301 -15.87109 -4.9432335 21.173204 14.010578 -3.1917543 11.284197 -5.09495 -35.756966 16.033012 -10.597243 -19.635736 -7.0829253 -14.09341 -5.4454613 0.56704664 1.3618234 16.848082 -3.2679694 -8.705526 0.14111947 -2.7543523 7.3848143 10.183719 16.249067 4.6732464 -0.13213438 10.507571 3.1411521 -1.8565216 -10.518866 6.431611 -1.8343421 -9.396542 0.3663317 -3.1968966 9.974812 -0.83666414 1.0761652 24.05175 15.13422 -0.5359255 8.714394 5.524599 8.676219 2.4300587 -12.238457 0.7058712 -6.4436436 -0.93739164 -2.1484976 -6.7280807 -2.8746922 5.7276187 -5.788971 1.3202453 3.339585 5.088237 -1.7371768 -1.7521491 5.387028 2.3218813 -9.627975 6.671547 -3.985786 -11.364101 -24.031975 24.438152 10.8573065 13.839684 -5.3936 -11.760261 -3.0710833 1.9948992 4.066477 -3.3716958 4.468211 -2.1806364 18.695793 -9.500446 -2.6091142 -12.044833 -0.8267936 2.5273318 0.7832458 -4.4118614 8.861344 1.185617 -8.8582 -2.0191293 6.5071645 -10.782074 -19.69839 -3.3292859 14.739221 7.112912 -0.20776393 -7.3327756 4.9888196 1.286144 -11.387244 1.2644815 -2.7281148 -3.8501375 22.113285 -13.275777 -0.13655652 3.3126016 11.989889 16.201286 12.76601 1.3338311 -14.701946 -8.074007 16.500746 -25.859463 18.449112 15.38487 -15.354526 8.253027 4.1019025 3.3012426 -20.117626 11.837713 29.741518 11.897221 1.2252979 -10.300695 14.437289 20.90845 -8.31571 -1.5918676 0.23530337 9.977861 31.821594 -15.570032 -7.710063 13.079491 -17.569738 1.779392 19.739094 -2.6767228 -25.737608 6.5008116 -6.502854 7.9535713 19.44017 7.8547783 14.932966 -16.568636 -16.764372 2.271519 -7.008502 -5.558366 17.84448 -4.866831 37.100056 13.563191 -11.045596 -7.3918886 6.742519 13.326777 14.648054 -3.1668572 0.32848847 -0.92445815 15.225551 7.0974846 -9.372016 3.7476802 -0.13159837 -1.7823629 -21.664438 -5.189322 5.803585 -5.253011 -7.6689515 -2.5294673 -1.0993794 0.2140285 14.614583 2.6751125 3.4844353 5.505587 -7.428599 3.8636944 9.51695 -1.5302845 -0.9976918 -1.0145079 2.3170202 -14.295027 7.152378 14.028481 3.5123732 -1.9468644 -3.4916208 -3.5605426 8.202424 8.218509 -1.3213893 6.726488 -3.5616553 -3.5341022 2.5990674 8.673453 -2.7804742 4.0389495 1.2047237 -10.669292 0.50918657 -12.136651 -10.773443 2.6804843 -12.006046 -7.328532 2.54307 -1.3193142 6.524727 -3.4645188 6.707422 16.613201 6.829644 -2.7295556 -9.384209 -1.0597044 5.178298 0.1918854 -11.38507 -9.558466 -2.5535023 -9.217835 -6.8988433 -0.9807996 9.040195 -0.5215644 4.8786707 -6.241186 -6.797873 0.9806982 4.3942356 12.389079 -1.3843088 5.2181454 -0.9768676 5.688324 5.3778296 -18.873766 -3.5993872 -6.731258 -7.1803274 -11.025735 -7.41024 4.6332173 -10.163957 -2.6253605 5.077068 4.1322484 7.6251516 6.162267 5.8628006 -4.4721646 0.3322531 15.667463 23.45029 8.219121 4.933432 3.2111943 8.151816 3.3205526 -12.136242 -12.538001 -5.994362 10.902066 12.705773 -11.912842 2.0175612 -5.1996365 18.854218 6.5470734 3.2079115 -2.5791075 22.22982 -3.5219367 6.117836 -16.69133 2.568584 -6.882536 8.569366 8.391764	Kaempferol 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside] is a glycosyloxyflavone that consists of kaempferol attached to a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] moiety at position 3 via a glycosdic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a disaccharide derivative, a cinnamate ester and a glycosyloxyflavone. It derives from a trans-4-coumaric acid.
9549211	3.049026 7.8427415 3.1555433 -6.962053 2.5291162 -8.433779 0.06828426 7.408397 -4.8840666 7.9872513 9.466926 -6.381371 2.9604945 -2.9739175 -0.07572088 -7.150867 3.5799634 1.7997212 -14.909728 5.071892 -10.95767 -10.928897 -5.0785904 -15.358872 -6.965786 7.9359035 7.0999503 10.8646965 -8.096029 -7.86071 -1.9602324 -4.4690795 0.8888102 12.834507 7.0909867 9.133087 0.35839364 14.038888 -2.5481632 10.504567 -5.7489123 -4.7383876 -0.94854325 -4.2346535 -13.397117 0.04987289 3.2192264 0.6950143 -3.229769 6.783148 11.098842 4.113805 7.2365437 7.1414585 9.63627 -3.1800277 5.0976386 0.6540624 -0.47813666 -6.8727765 2.3830223 -10.475465 7.014226 13.601863 1.6637361 -0.7717558 3.4739008 -0.23538534 3.085071 1.6052995 -0.3843276 5.0972614 -10.718126 6.661351 -0.5609293 0.557142 -6.5402284 2.0298567 2.7478292 2.3655455 -7.431174 -5.2038264 -1.8878095 6.8949256 3.9781122 -3.082228 3.6435146 4.581225 11.852935 -4.1349874 -1.0665885 4.079926 5.24835 5.148295 -1.0000217 0.36945394 7.1368036 -0.29086116 5.0326858 6.511222 6.4272556 7.33904 -3.6928911 -1.8165144 -6.6586695 0.9052964 -2.2806816 1.5750097 4.58495 14.370063 -10.459852 -2.1337595 -10.506194 -0.6427259 1.7244122 -0.69645524 -1.7360423 2.4734054 3.0028625 9.824567 9.5385895 0.72150373 -9.293745 -1.567216 3.7242284 -13.541627 11.729784 10.15064 -0.07335621 12.309109 12.607118 -4.0297885 -8.257908 9.002172 9.97046 -2.1472695 2.416453 2.7807012 18.043207 4.911379 -4.8246307 -2.0693295 1.8390311 10.22502 15.064406 -18.939009 -5.2672205 12.57106 -11.717361 3.2488437 5.6946497 -0.5869026 -9.139431 5.320818 -6.0809417 2.6165953 8.481096 12.2716675 16.12436 -6.4768887 -11.903054 2.038122 -9.059502 -8.974573 7.289882 -2.2174459 10.421946 9.459384 -11.33017 2.335456 3.125795 11.988246 1.8051713 0.083211824 -0.6506308 -3.702381 19.35796 9.942224 -11.110897 -10.841122 5.4120426 -2.5081239 -6.5220976 3.4964972 8.760909 4.7170863 -3.0573864 -0.3462057 4.218693 6.2118683 5.2788134 12.295023 1.2248253 -3.6546068 -1.4361295 4.34708 4.3559184 4.415461 1.9874907 -0.2616517 -8.723077 -5.6112423 6.0687623 7.479633 -2.3204472 -2.770521 2.0661435 1.9068848 4.698918 4.8451896 0.4765269 1.6029627 3.6805196 -6.3752265 3.722754 3.805957 -10.408711 1.6119503 10.23255 0.47889996 -1.9724011 6.792667 -5.6801085 6.6191206 -15.590735 -1.1760494 -4.1721077 5.494381 -4.6458573 3.871981 0.5108562 5.6513996 -8.562494 -6.1184473 1.3038447 1.6331317 11.201958 -1.3751543 -1.5049571 -0.66226107 4.017102 3.7232444 2.9229593 -3.937193 5.94387 -0.22580938 2.5362854 -4.314358 -4.516195 4.378244 10.929532 2.9412613 0.087753564 1.1320121 -3.2866263 -0.7220763 8.394676 -8.401738 -3.2346475 -3.0065267 2.0469666 -7.8458395 -4.6126695 -5.6404047 5.7549996 -0.36114588 6.9948025 -2.0547004 10.701732 -7.2862124 -2.6149926 -0.8419742 7.518741 3.489904 7.048079 5.535653 -6.6492224 -6.057414 2.6360607 -2.8114886 -4.681378 -0.41184017 -5.6097364 0.06952533 10.951109 1.1423314 0.79643154 -0.23106709 8.313568 1.5596635 12.940963 -0.49321824 9.158421 -1.0504416 1.6120629 -12.725353 3.62001 5.249629 7.3910933 5.940331	S-decanoyl-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of decanoic acid. It has a role as a mouse metabolite. It derives from a decanoic acid. It is a conjugate acid of a S-decanoyl-4'-phosphopantetheine(2-).
56677063	7.9586444 4.663785 -1.0626181 -3.0024421 -6.789319 -2.6810067 -6.73965 -1.306275 4.9340706 10.951438 12.653268 -9.256459 -3.979582 14.750577 5.2062182 -0.5182987 18.372925 -3.8358927 -13.13922 6.9662766 -4.389761 -17.066706 -11.615278 1.8951036 -12.410831 4.306057 -1.4153693 19.935545 0.19487205 -11.189604 4.705461 1.666978 -3.1224678 9.100954 15.624017 -1.3503592 -1.5904161 7.804723 -7.885331 -2.5627286 -9.673941 7.3570247 20.084904 -5.3284335 -3.1603096 -3.8405898 2.0128298 -1.7573498 -2.600106 6.643033 8.375194 -9.37103 8.064347 0.07118815 2.936574 13.571759 -0.5662066 11.013687 -2.4629672 -0.9361539 11.603399 -11.475921 -4.416901 20.698393 -5.4685335 -6.6709948 5.0359373 5.147371 3.444656 -6.3242264 -10.317064 -0.12759715 -11.167299 -0.9968452 8.0904255 -4.6179223 -0.5970138 15.1437645 4.571106 6.28812 -4.721591 -1.0115434 -0.8471204 10.967426 2.9253747 -7.627321 5.109332 -7.640635 15.303189 -4.983583 6.1688046 -1.8726599 -4.6223865 2.0161653 -1.3469628 7.9382567 0.5700405 4.917631 -6.985548 -5.233096 2.6700444 -14.551268 -7.898691 2.3294985 8.262053 9.592006 -7.5875444 -12.570676 -5.841802 12.292405 -11.102544 7.8326926 4.6362457 -1.5533066 11.52313 -7.1431313 -1.8047909 -2.497415 9.258266 11.845392 5.23949 5.898464 -4.631135 -2.221165 13.438396 -18.119722 12.043096 4.885307 -5.1854367 11.534595 1.2478656 2.1323106 -13.874004 4.8323836 13.738708 6.441647 5.449143 4.0954943 13.239562 10.999425 -7.4553967 0.40364352 0.87156594 5.1839957 2.9449093 -11.373309 -9.696457 7.826753 -7.0906363 -0.98524475 -7.0513973 -2.5530632 -9.054725 4.4627485 7.5207725 -0.9982893 6.706629 7.9727716 11.697456 -6.9450316 -7.250973 1.2722096 -8.364624 -4.9484973 -14.931358 0.69252306 15.443585 4.669298 -10.18461 -5.122303 4.0608063 9.036416 0.7586237 0.74780023 -5.386349 -4.088839 -0.5414971 9.648503 -2.733865 2.4103024 -7.741706 6.2667727 -10.989257 -0.53289884 8.240571 2.3786068 -8.208689 2.4592483 3.9758193 2.1752882 10.273869 6.6842456 4.314259 -7.136984 8.257984 0.52651995 9.654467 -2.4001248 3.8604963 4.7237167 4.3344555 4.4372478 6.567591 13.135806 4.934298 5.2808905 7.7852144 -1.9195218 2.757208 7.8716764 0.62489164 -1.9012866 -9.556344 -11.251134 3.5959184 2.9301038 1.5504073 -2.632669 1.0279475 3.4956737 8.33526 -8.426767 -7.305262 -0.16876018 -0.6693195 -11.244636 -4.9615397 3.129659 2.3498356 9.625309 -1.0623627 1.8254596 6.533876 -5.3013253 2.7632482 3.8869298 5.7882566 1.4856842 -5.9091887 -14.872274 -5.831452 0.39461568 -7.342386 3.7180932 -7.5674562 -3.177074 -0.2532348 7.211474 -6.830326 -8.223915 1.7929568 2.388635 -3.1189096 2.0191402 1.0260452 12.491991 6.6054773 -6.026335 1.5800242 -0.19669506 -11.636773 3.3648744 -7.6248503 0.033967882 -4.104799 -8.615382 2.9691532 -2.016007 7.914172 -3.3232207 1.2141888 -2.9794948 -4.9159493 11.899878 12.330121 -1.3156307 -2.9319406 3.4648824 -3.0095167 -6.8206043 -13.983349 -4.0265317 -0.22380255 3.8054476 0.20006156 -7.6202154 -17.312162 -0.60893387 13.741076 6.5884514 8.284104 -3.2918646 20.895138 4.1957474 -5.220996 -18.627724 1.6391135 -4.7523966 2.508916 9.619839	Dysolenticin F is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a tetracyclic triterpenoid and an epoxide.
92136199	-2.2230704 5.200571 -1.6061522 -5.216239 2.7260916 -9.923616 -3.664037 4.1934824 -6.2702746 2.3362267 5.517995 -7.461306 2.668944 0.94833726 1.6758957 -4.052285 -0.9997661 0.18009463 -10.845831 6.455951 -7.418584 -3.6536887 -2.6874604 -8.402022 0.91841155 2.8074772 0.31393582 5.5246115 -5.2066913 -7.1999297 -2.365252 -2.7818792 3.0313847 6.334411 0.6650001 5.5413375 -1.5433588 4.885282 2.3383732 5.5683665 -2.5964618 0.7939263 1.6396604 -0.12576443 -6.923808 -1.432438 5.6817575 -1.8353057 -4.7574134 4.8852663 7.4249177 1.8432178 2.043962 4.1286287 0.9337529 -1.4775871 -0.09755039 -1.835073 -3.0854816 -1.9269962 -2.7811904 -3.8007536 3.4337304 5.749578 -5.969081 4.479091 1.0116689 2.2880478 -4.028417 3.165722 2.5494654 5.3881907 -4.4039035 0.26181933 -4.7794933 0.4522543 -4.6059732 2.3341708 1.8662807 7.849223 -4.0819573 -2.0274348 0.026826933 2.740945 1.4344976 -2.890445 -0.5723588 1.1692543 5.2620845 -0.67999923 -2.2547724 -3.1383753 -2.1682925 5.2866316 -0.46930596 0.4637746 0.37312555 -2.0494752 -7.3272915 2.495585 -0.7433664 1.5160674 -3.131439 -2.0730999 0.6894187 -1.7888151 -0.09213189 -2.756573 -0.12360444 2.8277664 -4.333166 -5.768267 -6.5132236 -0.48507318 1.8119938 -2.7218983 3.662141 1.9445646 2.496323 7.278767 0.54111767 -1.3300486 -6.225194 -2.0591493 7.720787 -6.579964 8.385144 7.668036 -1.1807772 -0.01095596 9.049536 1.2437872 -5.437998 4.244897 7.0335016 0.5077611 -5.1450763 -3.091628 5.3183866 3.892793 -1.1312804 -0.027447313 2.4344866 6.391482 13.286726 -7.439476 -3.3198295 5.2327356 -7.2158604 2.1173272 8.56428 -4.198701 -8.952139 3.0323586 -1.9036094 0.85175824 3.0365326 2.0751746 2.1123004 -7.546283 -4.2505856 -0.69873005 -4.209987 -4.8521867 4.541413 -6.7186255 12.14995 5.490008 -2.725866 -3.3059757 -3.4823275 -0.9048672 4.242749 -1.1802415 3.0863156 -4.234795 11.650919 1.6661172 -8.978909 -6.11528 9.085325 -1.5765216 -6.5110393 -0.11355758 6.6791325 5.7444263 -7.6010675 -0.9304551 1.4907386 2.518072 9.581741 1.1463687 1.0275337 -6.179436 -6.7547016 -0.4943897 1.8772706 1.6837645 1.7703375 -4.3536716 -3.1894913 -10.220398 2.5641654 2.9806404 -0.27123362 0.555337 2.8939161 -1.7782232 7.3544807 2.579799 -0.4185747 6.5521092 0.76483154 1.8814999 5.670124 3.9868975 -6.170344 2.1684995 1.7837777 -0.6878148 0.97301924 -2.049873 -7.151066 0.1901193 -11.6432 1.934907 0.84423083 -1.5128803 -3.1706963 1.9427444 1.2241119 10.712876 -2.114393 -5.3980246 -0.93906236 2.1679904 1.5061122 0.07976023 1.5530224 -2.574634 2.8419564 -2.774025 -1.2206228 -2.1468308 -1.274116 -3.3830278 3.2251177 -3.4960232 -6.9207964 3.7873938 5.379486 6.5864186 2.5163279 0.38783747 -5.8472266 1.3139666 7.9594607 -6.230278 1.4182777 -3.767335 -0.4026776 -5.5253797 -4.3990693 1.9421118 -0.92573804 -0.46664277 4.918096 3.6599576 6.5467052 1.5466222 -0.47346985 -1.2440606 4.7265882 9.177094 11.082529 -3.3256073 1.8341802 4.259017 0.29687545 -2.3910913 -7.948327 -6.9921637 -2.774673 7.0142 6.8664947 -1.5724967 4.051582 0.26977098 6.8915668 -1.5004106 9.490895 -0.36933222 6.138541 -3.7245638 1.1392295 -5.6552706 1.8218291 1.1869909 3.851977 2.516109	L-cystine mono-2-naphthylamide is an L-cysteine derivative that is the amide obtained by formal condensation of one of the carboxy groups of L-cystine with the amino group of 2-naphthylamine. It is a N-(2-naphthyl)carboxamide, a L-cysteine derivative, an amino acid amide, a dicarboxylic acid monoamide and an organic disulfide. It derives from a L-cystine.
53355341	-6.382705 2.4241016 -2.4781704 -0.10134558 -3.1279724 -10.24486 -7.0737486 -4.8000107 4.6437736 1.4947817 10.59343 -9.6458025 -3.0154853 20.462553 9.444002 3.3361647 8.433598 -0.97411144 -19.092426 10.185682 -0.1822083 -10.599614 -1.817439 -4.4619193 -5.132213 -0.64492565 -3.6284728 16.057537 1.2377994 -3.0172968 7.5291066 -4.4781647 5.270687 7.7897573 7.2050605 3.0419497 -2.1204364 5.7587757 0.6449891 -6.2086473 -2.5262332 8.514334 -2.338784 -10.019938 7.3031907 -12.931971 7.53655 -8.290089 5.613708 9.872695 8.148299 -7.893032 8.767976 4.3675222 5.6982746 4.7492256 -8.630556 0.7768121 -6.631932 -3.124924 -2.5681195 -3.9145546 -6.5233617 11.414242 -1.3473866 -5.8060064 5.2831287 3.814363 2.2238173 2.1888106 0.93958247 -0.35442236 -5.140356 1.7434491 -0.7916678 -4.4640927 -15.996614 17.682268 10.071964 10.068253 -5.665463 -4.1120405 -0.37587228 1.8645711 3.591753 -4.3706226 -1.880044 -9.505852 17.76139 -3.8947067 -6.007955 -2.8727999 1.2469169 0.3600753 -0.30633074 3.6676712 5.303525 3.9520688 1.8770547 -4.0644093 5.5534706 -13.716645 -10.612852 -4.264273 5.1202292 6.2111716 -1.1048399 -11.799699 3.2258222 4.8115973 -4.9213424 -1.3188385 -5.921984 -1.9074575 12.171986 -6.3096733 0.156896 1.654527 6.216156 4.997743 6.713184 2.4018843 -1.5158055 0.04807739 11.029741 -16.907812 14.025087 6.545226 -10.879154 6.94686 2.5471687 3.7006078 -14.973263 7.1845675 17.169079 8.918387 1.4515823 -0.42430437 8.480954 13.175793 -6.4612246 -1.5081719 -6.319229 2.881572 10.272248 -11.3427 -3.0555074 1.894097 -10.793734 1.8664134 5.1446514 -0.7894969 -18.832745 5.9506745 -1.8443234 4.238989 11.537955 0.43833828 7.0552425 -10.782031 -12.956143 2.5785382 -1.9987773 -3.6039877 9.724685 -3.9837284 14.843447 12.787014 -9.2375765 -3.9311297 5.891611 8.449569 5.5546174 1.086708 -1.1126227 -3.9296591 4.904929 9.554539 -4.568369 1.5370522 0.064868435 0.9839874 -10.761561 -5.7177625 3.8091283 -6.5317326 -8.452124 4.4277716 2.604462 2.8437152 2.3205884 -0.514068 3.4972198 1.5577084 -1.164079 -1.9462855 5.18545 -5.7038407 1.5592384 1.8965136 4.35966 -3.8109803 4.1995826 7.7770224 1.7480612 -0.16347179 -2.889655 0.13278885 3.6207838 4.3468766 -2.071756 2.4632368 -0.5732302 -6.619553 2.569397 5.6995244 1.0765451 4.936907 -0.45655453 -0.8575975 6.4144454 -9.009677 -6.3673735 1.1381546 -6.826103 -6.30779 4.4085746 -0.80805355 3.4552622 -3.1684258 7.65877 10.759668 2.6126187 -4.0657344 -0.6776711 2.7078846 -1.6262296 0.51570284 -5.905595 -4.5760026 -2.0174289 -5.0831227 -6.084278 -0.9587188 3.0172932 -1.9504365 5.7160244 -0.06472902 -3.320252 -4.8371506 0.10185049 6.8826714 5.723625 3.3969471 -2.3696926 0.056256358 2.4785438 -8.683968 0.38093364 -3.3633406 -5.1078773 -7.0168753 -5.8729925 2.3541112 -7.740542 1.0998682 -3.5540476 1.9235532 2.1771748 4.666608 3.0514445 -8.670585 2.887665 10.878553 12.408184 -3.3822763 4.286239 4.0415764 3.3771758 -0.7474467 -17.646965 -6.1958165 -10.445821 11.841269 8.720328 -8.518827 4.075757 -2.6175177 9.320689 0.7754086 1.6377246 -1.2638049 13.814902 -4.615979 2.5136838 -10.339401 -2.0231178 -4.6142483 2.3213575 10.5385	Ananolignan D is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a secondary alcohol, an acetate ester, a lignan, an organic heterotetracyclic compound and an oxacycle.
2520	-6.3302436 1.879204 0.25577128 -1.975739 -1.0625012 -6.1285095 -9.097898 -1.5938886 -5.0068793 5.374243 10.054459 -10.973247 3.8980668 15.336162 6.2624006 -1.788879 6.4821463 1.3630499 -17.378044 8.549242 -3.361885 -0.7945544 2.0284271 -12.889163 -5.0112844 1.7046137 -2.83711 16.048096 -2.9942634 -5.4283133 5.037808 -1.1949357 2.0287998 9.411539 4.6977234 4.537182 0.34344247 7.4121666 0.10923716 -2.9684196 -0.94072175 1.109132 -2.5493884 -9.813185 -0.22943512 -9.845688 8.999584 -8.47444 3.2960844 4.6470137 9.215345 -3.1247215 5.7176456 4.63877 -0.40839496 0.41439563 -0.55022615 -4.9637856 -5.1739135 -5.4966593 -7.696295 -4.200051 -2.6187205 12.670891 2.9663646 -3.645182 1.4024503 -2.8487058 1.6822999 3.7895157 -0.26557237 1.5685933 -4.99774 5.650155 -5.1640463 -0.5903363 -7.2711053 11.022764 10.320027 9.759084 -1.6299213 -2.287526 -1.2508702 3.189418 1.915648 -2.9660172 0.19482002 -3.2470193 16.154577 -2.217234 -4.7855105 -4.8313904 1.8364083 -0.83142173 4.6286054 3.24702 2.8823702 0.7491019 1.5664738 2.9909801 1.8037827 -5.3835025 -4.5395246 -2.2302601 -2.2954223 7.2173424 2.4684153 -7.950345 2.3188496 8.004658 -6.1896715 -3.7095428 -11.496926 -5.776377 6.6136036 -2.048734 2.5726302 4.4877343 -0.058549512 5.9352293 7.2272677 -0.20203428 -2.7534995 1.3656507 8.430587 -15.193413 10.722387 8.092632 -3.284693 6.37748 8.992718 -3.9628644 -12.814358 4.096001 9.038418 4.8070707 -1.7375381 -0.1710285 6.4506598 4.4317694 -10.288985 0.46853182 -1.0514705 1.6376708 10.323378 -14.401448 -4.0216203 2.6292195 -9.718472 5.3056192 7.1142306 -7.135094 -14.093182 7.534925 -2.846103 3.8880193 3.6220636 2.2123723 6.4324875 -6.6091747 -6.721302 0.41457337 -4.9293585 -3.9375784 9.399657 -2.9600596 11.778729 12.201136 -3.293915 -1.4223112 3.5967216 5.3675766 5.319816 -0.7435337 5.3824506 -7.5856185 8.906448 4.870809 -15.004909 -4.705902 8.486875 -0.058395453 -4.879198 -2.9135213 7.633525 -1.4312452 -8.666166 6.5334344 0.90534854 4.5008297 5.2459717 -0.7692443 -0.03808844 -2.8819666 -0.5819991 -0.9258879 1.4184186 -2.5873895 3.973683 1.447594 4.13098 -5.02072 4.509924 2.2479017 1.3486418 -2.1114311 -2.912317 -0.11486238 4.325761 2.581151 -4.3124933 7.1310005 3.3215468 -2.8695896 5.8119955 3.826301 -4.4394245 10.392576 4.0910635 -0.6180014 5.865738 -9.422617 -7.868152 -0.08225688 -11.814851 -1.3851608 6.6322646 -1.2528754 0.13514662 -1.2624217 3.86891 14.213008 -2.5963612 -5.910582 -0.4154686 4.2930937 -1.9234414 0.4015789 -0.8958904 -0.2910542 0.76694715 -3.0281575 1.1858144 -2.7215462 0.12239039 0.21493004 5.0611196 -2.0398555 -6.2147036 3.4181879 -0.0014424846 5.61235 11.617978 2.323914 -5.92329 -2.4443898 2.3604522 -9.067102 0.7784873 -5.316425 -1.7436517 -3.1724887 -6.4272547 1.4299657 -2.5392873 1.0373362 -0.23010725 1.133773 1.9645747 4.3707085 0.87718457 -7.407051 2.75983 10.456529 15.922043 -5.280388 1.8459154 7.9233217 4.3619957 -3.479504 -15.48968 -9.477423 -15.729255 6.848323 8.865207 -0.7860038 7.349366 -2.7262697 6.6583753 0.8854873 3.9799187 4.8488636 12.347138 -6.3845205 3.4854882 -8.691249 -1.030439 3.450358 5.534084 8.533029	2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile is a tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is a tertiary amino compound, an aromatic ether, a polyether and a nitrile.
5281988	6.133214 7.0543036 -0.5398507 -1.483142 -5.8992424 -5.8723207 -5.556211 -2.52495 2.200002 6.7510858 6.2412176 -4.077823 -1.0732021 9.033637 1.5093362 0.20954418 13.640412 0.26835865 -7.9565067 4.0126414 -2.707684 -10.501304 -8.191599 1.2705932 -5.949625 0.15052699 -1.2901483 9.67899 0.050471276 -3.1403425 1.2018107 -0.9001208 -0.2791584 6.177869 8.393608 -1.7374678 -0.72057116 5.34481 -2.665216 -0.64581645 -4.9988933 2.9248068 12.437012 -4.569915 -1.0341797 -4.212111 -0.2245409 -1.5784465 -4.7014494 0.40200737 8.799555 -4.164053 3.2857575 2.1886415 0.7253918 11.352019 -2.703444 6.5210714 -0.90368575 -0.83709425 9.142838 -6.679677 -5.572994 12.97608 -2.8743784 -2.8792863 4.2946153 5.11149 2.207518 -0.657707 -4.515416 1.0848159 -6.8384476 -2.1236253 4.433402 -3.3736832 0.21209937 10.10657 4.303701 6.499927 -2.2028086 -2.7889838 0.13160394 9.599852 2.2837436 -7.435232 2.792107 -3.4834833 9.998436 -3.0798125 4.4772496 -0.90432274 -5.582264 2.0137615 -5.346911 4.419378 0.8326227 2.2211282 -6.7703714 -1.9275459 3.3509505 -8.636905 -8.096486 0.7637249 7.26812 5.021419 -3.26492 -7.6219187 -3.7126796 7.5066743 -5.4867406 3.332672 3.837168 -0.2253935 8.674618 -3.8902855 -1.3571208 -3.8179443 7.0843153 5.7394724 0.7297071 1.461085 -5.2216616 -2.3836741 9.11552 -8.998386 8.3006 2.4487433 -2.0495474 7.529911 -0.54737 1.3172723 -9.345854 2.0103302 12.932744 4.4119034 3.6724463 3.070275 8.253952 6.103772 -1.5668336 -1.7714062 2.053687 3.8941965 2.1325896 -5.7411304 -6.704474 3.8732173 -3.3441408 -2.4721231 -3.8280199 -1.1278714 -6.7285323 3.2512572 3.9292436 0.033613935 4.869361 3.978676 3.4490442 -3.6477718 -3.4680362 1.6959233 -3.3250778 -2.9290318 -8.021718 -0.41416535 12.1518345 2.6514983 -7.1574297 -5.88183 -1.311225 5.6389246 2.334557 -1.7308187 -1.883703 -2.8956828 0.82418793 3.9774315 -1.8208816 5.3191013 -3.74022 3.224208 -8.77915 -1.592407 5.244823 -0.56077385 -8.681464 3.7021768 3.7347727 0.76347214 8.722313 3.7848077 3.0192602 -4.993815 1.7421907 0.3290396 10.784148 -0.86767864 2.0855763 3.4546375 1.4132558 -0.69968 3.5420542 8.964906 3.062791 1.5544565 6.7965226 -2.1632578 4.595951 5.4031982 1.0750837 0.69657123 -3.1043308 -7.990971 4.991333 1.1186674 -1.658763 -3.302789 1.8824979 2.9901764 5.052035 -6.199073 -2.8602483 -0.84731054 -1.7857329 -8.2229395 -1.6710318 0.42952305 1.8907013 4.890615 1.0395697 2.3080635 4.2146506 -3.317661 1.6962656 4.1816463 1.3306507 -0.009055078 -3.4175367 -9.62049 -2.916154 -2.1459897 -8.118547 2.217208 -5.7453613 -5.867887 -1.1686734 3.4006956 -4.6249814 -6.4203434 3.5932624 2.8268466 -3.0849912 2.5692708 1.6150639 7.6788955 5.6288824 -3.4570882 2.5598147 -0.8505826 -8.075511 -1.2113254 -4.1166816 0.30779064 -5.243152 -6.432929 2.807546 -1.7662578 3.405061 -3.3224182 1.1087874 -0.04724527 -3.6877189 10.433179 4.9016 -1.0785407 -1.1173342 5.611388 -4.1642437 -4.444083 -11.827254 -3.7473032 -3.2347672 2.6881816 -0.12579416 -4.8801007 -10.390475 0.64360553 7.0239773 2.7426777 5.1666436 -2.813405 13.308279 4.5632296 -3.8171728 -10.943814 4.36764 -5.2994194 3.3183024 7.5221586	Gibberellin A5 is a C19-gibberellin initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the absence of the OH at C-2 and the presence of a double bond between C-3 and C-3 (gibbane numbering). It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid.
52922066	2.9263606 7.811026 1.1339504 -8.809992 -2.2384253 -7.133235 -5.499379 2.6477847 -10.47439 6.470419 12.243915 -9.101191 4.675538 0.53463 0.6196 -4.5312753 3.8844981 4.7787743 -12.970556 2.6441026 -3.8357136 -3.6293974 0.11113195 -11.408541 -5.725679 4.992019 3.4488122 12.436043 -6.2972593 -8.200549 0.92239404 -7.488605 -4.2474103 6.5367484 13.762265 8.727651 -1.1767262 10.285349 -1.2180326 8.566578 1.7852967 -10.089949 -2.6492586 -2.4544168 -12.082105 2.2497413 -0.12674958 2.92334 -2.8877282 6.9524007 9.933419 6.427807 7.55678 7.4720993 3.9738193 -5.9036636 0.4499724 1.3120695 0.39775556 -5.802398 -0.04271609 -11.596355 2.118276 14.757729 1.2898118 3.0523634 4.318328 1.1830142 4.750831 -9.021733 3.5634596 0.32857105 -7.5503907 1.465082 -2.8054461 2.5425837 -4.40407 8.071709 4.911406 4.912327 -6.8000484 0.6439603 1.198668 12.976136 3.9098234 -2.8360896 -1.8159537 0.87997425 13.326765 -8.426255 1.5319527 3.6030433 7.467534 -1.1797088 -2.2726624 0.7836181 -0.38213205 1.4932218 0.17478585 5.4604754 4.4368696 2.163828 -6.4560246 -2.0666423 -7.3695354 4.6814733 -2.3480484 1.3714026 3.4292061 9.002815 -6.7464375 -0.43660435 -12.934155 -3.939666 -1.961578 1.4637649 -6.310566 9.716617 6.7427893 11.3870535 13.834679 1.3881539 2.2184944 1.074381 9.188158 -20.12687 12.308667 16.735569 -4.7308307 10.31251 14.256855 -7.7320404 -6.830319 5.164832 8.982503 -5.34958 2.0887816 0.2991959 15.753324 3.6823306 -4.2980347 -0.47286823 2.2104416 6.2724123 10.973028 -18.978886 -4.835993 10.637781 -9.789667 -1.2424068 -1.2241541 -3.286054 -12.051558 4.6799755 -2.5142114 0.38654482 1.7683777 9.42544 16.0631 -4.3827877 -13.319874 5.836647 -2.9398198 -7.8749943 9.160565 -0.8261977 5.4879966 11.4974 -5.3367414 5.116522 -0.42753097 9.784358 -0.26545808 4.6710205 -1.5233772 0.21665579 14.921618 6.716042 -12.290008 -11.1068735 2.867704 1.9864571 -5.627049 2.318844 9.694504 4.2385054 -4.9769044 0.014132947 5.2901254 10.173537 3.9190989 13.525069 1.3498784 -4.1334276 2.5041134 4.288497 6.692233 6.1398644 6.726619 2.509125 -2.0249205 1.1349379 2.6961632 2.3947313 1.9313107 -6.1518173 3.0179949 -3.470364 4.1575155 -0.8486943 -3.4198775 1.3294195 6.57018 -9.817638 4.2712927 -2.437699 -2.15902 -7.0879474 7.2722135 -4.0345902 -4.4357905 10.467146 -7.9053707 4.634096 -19.710283 5.629458 -8.480219 0.091709375 -7.4157124 7.393277 5.2286763 2.5850968 -4.507497 -6.53569 4.5264115 0.90221226 11.098928 -2.5164275 -8.428181 -5.058766 -2.838341 0.17441383 2.7302194 -2.4959588 1.2638874 3.636897 -2.024829 -0.50703824 -6.2990317 12.295191 10.89952 2.2092226 -1.6615771 3.2666664 2.6550124 -6.247068 11.70875 -3.0559618 -7.9020996 -4.9922633 5.2254033 -6.4084024 -4.923576 -3.5412989 3.510949 2.9020698 7.2597704 -3.4572616 10.385526 -3.6889694 -5.0306153 -3.714912 -0.05472283 4.321823 0.4440738 11.443025 -1.0242552 2.5318847 6.8912725 -5.8965616 -10.049365 6.8261137 -3.4710634 3.1751328 10.342663 7.9956923 1.2113404 -4.1085343 8.100729 7.5830145 9.14672 1.3328441 7.0758824 -3.5262055 2.5436442 -4.4612484 2.9971225 1.0502031 1.8894403 2.6767612	N-arachidonoyl-L-leucine is an L-leucine derivative resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-leucine. It is a L-leucine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-L-leucinate.
122391270	-2.1811445 10.340875 3.1472452 -0.77497417 1.0091772 -26.599512 1.9902682 0.50684166 14.350624 4.2531013 -2.9353533 -6.438348 -13.055734 7.1679244 4.479091 -2.7991493 6.0665145 -8.771145 -28.926033 14.134267 -7.993637 -17.178286 -12.654398 -8.2233095 -10.88538 4.0700684 1.6074588 7.099372 0.73297095 -5.7708383 1.3254522 -0.49410495 5.0783334 12.476107 21.147655 1.3266004 -5.8921666 12.821732 3.08131 2.0354826 -14.458508 4.5848947 -3.0956469 1.0687892 -4.872859 0.25312686 -1.8143986 7.6281137 -2.488306 25.183043 7.7191935 -3.0405514 10.649059 1.5732296 17.697163 1.9632056 -4.365008 10.004971 -4.0290923 -3.307168 3.876444 -9.041673 1.864212 7.736512 -8.85741 0.7727114 5.1141596 5.9780126 -0.90510976 -7.6315074 1.8744856 7.1439424 -12.314745 4.8110347 -0.7390003 -9.530651 -21.010551 15.023463 -0.4566387 6.0821033 -11.55508 -10.763554 -5.728664 5.4274693 7.352358 -3.8231277 8.351688 5.1400995 9.628029 -4.421561 -1.8980014 -1.2809808 -2.8790514 4.7960668 -3.026452 -7.358157 8.946745 2.5297616 0.62524414 -4.087556 11.184707 -1.5912565 -15.782244 -0.6566807 11.212471 5.5489297 -1.6453279 -0.13170543 1.1558938 5.545396 -9.131727 6.7498446 4.2010965 -2.5831752 17.144337 -12.461462 -4.127897 7.4878116 12.851507 10.485567 11.871 4.1080503 -14.99262 -5.9468575 6.5465827 -24.358217 20.729525 10.466638 -16.554634 9.576845 1.1288443 2.7785552 -13.129697 19.244312 27.60246 6.6426387 6.547347 -2.6728628 20.224613 16.205593 -10.212877 -0.50629574 4.8642516 5.3919945 27.265339 -11.456697 -11.227016 20.307495 -15.781682 4.1136265 12.530628 4.4440584 -8.682877 3.0259383 -1.1240271 9.7015705 24.366035 11.143848 23.032516 -6.1566043 -23.77668 1.3200591 -9.746886 -0.7537399 6.9500275 -4.716618 37.16498 9.919967 -13.060638 -0.9908991 10.28173 13.132077 10.208897 -3.3588057 -3.1909518 0.75820565 16.693794 14.726287 -6.428046 -3.094226 -11.538384 1.8906207 -15.041938 -1.3420041 3.581973 -3.0426903 3.5978484 -10.52099 3.9224448 -1.1996896 11.003458 7.624587 4.0985594 7.9767075 -0.65966845 8.557646 3.5481935 2.737689 2.7432697 1.1331223 -1.3829077 -1.5630565 7.542808 17.948362 5.704197 -1.0985167 -2.6613128 2.369441 -0.3989265 10.805069 1.562247 -2.9001112 -9.540377 -5.9597263 -3.261355 10.163209 -4.0521317 -1.4575806 5.876195 -6.9910107 -3.5523653 -2.91828 -1.9345355 11.538935 -6.706384 -12.984605 -12.292781 3.9042962 5.232559 4.6889477 0.7113172 5.324093 2.2205877 2.013173 -2.7439346 3.5438704 14.981986 -0.47237626 -15.779828 -6.9532175 -4.658778 -2.7539403 -2.2024233 -0.046995312 9.933707 0.6670265 2.7210674 -7.985122 -3.3066695 -3.5093153 6.072975 3.4813533 -8.559514 7.783666 8.461284 10.963189 1.782335 -20.319818 -6.4507165 4.73908 -8.667593 -7.538273 3.055462 -0.63759965 3.0956192 -5.620621 10.0889845 5.091918 11.299311 -2.1505866 -0.84337145 2.4708138 3.198417 1.899264 19.018206 17.551897 -2.5332615 -9.311769 6.412358 7.3670506 0.9029843 -5.8057017 3.3891726 -1.6903397 12.395465 -11.384338 -6.7022614 -4.805492 14.446902 3.9249952 7.100574 -8.578395 20.873173 -2.5521255 4.5919805 -18.459656 -2.494495 -6.635742 10.847011 4.982828	Beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->3)-beta-D-GlcpAOCH2CH2NH2 is a beta-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl and beta-D-glucuronosyl residues linked sequentially (1->4) and (1->3). It is a beta-D-glucoside and a trisaccharide derivative.
5460770	2.4768417 1.7044268 -0.1011049 -0.84738594 -2.5151591 -1.2915146 -0.58798146 -0.13867782 -1.013717 0.83780766 0.76950514 -0.5255297 -0.6246489 -0.13750061 -1.6755643 0.58458626 1.4463236 0.83906674 0.37328184 2.0857525 -3.0599298 -0.5597258 -1.9254459 -2.1991594 -1.730239 1.1307036 0.5099242 2.039585 -0.5425195 0.42066148 -0.10344465 0.3498206 1.0748734 2.164876 2.5945249 -0.44539967 -0.39513844 -0.35840684 0.3050098 1.6196294 -1.7177627 0.84423935 1.4974593 0.6041903 0.39928815 0.34359357 0.45765293 -0.5981018 -1.3668748 0.23706804 1.8478187 -0.56713426 0.35233992 0.73600775 0.78572 1.553159 0.98562944 0.68596035 -2.0003138 0.42866105 0.95099115 -0.45822242 -0.31621158 1.6117527 -0.71764094 0.41854182 0.054782793 1.6952837 0.94816905 -1.6037551 -0.11187001 3.049165 -1.6349626 -2.7334814 0.146019 -2.7195911 -1.6720803 1.9522297 1.5874821 1.0305313 -1.5471741 -2.9164171 -0.5887891 1.8032417 2.3412912 -1.947007 0.26339623 0.39833707 2.9425464 -1.156496 0.28571892 -0.2722512 -1.9276352 2.1355243 -2.4212625 2.3684087 -0.984553 -0.972798 -1.0772294 -0.43019652 1.5655382 -3.6151829 -2.4718122 -0.97236335 1.9071147 -0.31222716 -2.1865664 -2.1020086 -1.5247331 2.489041 -0.95933264 -0.220407 0.53536797 0.66342914 3.052919 -2.6152537 0.596087 -0.34516868 2.049118 1.3519194 0.47980395 -0.43450385 -2.5632148 -1.9775593 2.4761677 -2.9811945 4.1419764 1.5291326 0.23825586 1.9849937 1.5897355 0.25914836 -4.113395 2.503195 3.7074866 1.0822548 2.8047445 0.3843869 2.745674 1.8915607 -0.2990989 -1.2248766 0.9388173 3.427275 1.3721982 -1.1561234 -0.8969062 3.390781 -0.053891897 0.9725464 -1.3148912 1.1444409 -1.5286906 -1.3108902 0.43186042 -1.0765568 2.735339 0.19870755 1.502463 -1.742407 -2.9152799 0.26347595 -3.1187382 -1.092035 -1.4791824 -3.4153626 3.50473 1.2330174 -0.95620716 -0.36640453 -1.7150662 0.17893858 1.3120623 -0.44357783 0.16637823 -0.4935179 -0.71336865 2.8978276 0.18648659 0.47483072 1.1552696 0.8025864 -2.1613872 0.53996694 1.549659 -2.0393906 0.21445195 -0.1616646 0.26223686 0.9936274 3.4696462 2.6347582 2.3103662 -0.9718095 -2.689353 0.8292307 1.5036694 -0.20806307 -0.44301152 -0.10349895 0.44690216 -0.56859696 1.7280803 2.968978 0.3265132 1.6062376 1.3278219 1.1017437 -0.54649526 3.0886412 0.6774664 -0.39815268 -0.10089783 0.12269533 3.2872434 0.6048302 -0.67494744 -3.3682542 -1.1188827 1.1555701 2.6135776 -1.5459929 -1.4252229 -0.69070256 -1.0795656 -2.3635802 -0.037071593 -0.72213644 -1.8751652 0.60649985 -2.113223 0.028230935 0.45173487 -0.19319369 1.0551573 1.2365979 0.8387098 0.5821851 0.720532 -0.4374956 0.69455904 -2.5343127 -2.4371712 0.31972393 -1.2338544 -1.1497557 1.4649272 2.1952102 -0.9406877 -0.06766875 2.5855517 1.0232743 -0.24675438 1.0608623 -0.8988086 2.3884287 2.728572 -3.8324368 0.80862474 -0.9705536 -2.7297869 0.095298454 -1.2449932 0.42166245 -3.1759844 -0.98802495 -0.5488324 -0.38738158 3.263445 0.8610403 -0.7033702 1.0162091 0.8264611 2.1493037 1.9945776 -1.614188 -0.22096467 -1.9518591 -2.5157728 -1.522055 -2.5713987 -1.7098368 -1.6376914 -0.65994537 0.5127361 -2.9564388 -1.3242364 -0.88936317 1.9004518 -0.08519464 2.4835172 -1.4574442 2.739119 -0.30118233 -0.6145372 -3.1371753 -0.06829445 -1.6921893 1.2137837 1.4291553	Prolinate is an alpha-amino-acid anion that is the conjugate base of proline, arising from deprotonation of the carboxy group. It is a conjugate base of a proline.
10143739	-3.0453196 8.636728 -4.6784368 6.8100023 4.5905604 -3.5690842 -14.8220005 -5.867496 -3.7859044 14.550677 14.395173 -0.5033936 -9.980277 20.185081 -12.710081 6.479854 23.199787 -11.762653 -21.286753 13.224257 -31.31487 -0.98661137 8.93383 -8.35174 -19.467056 -1.6249427 6.4535384 7.764121 13.458141 2.8843372 -13.465233 14.491346 9.776612 17.063839 -1.8179272 1.5709838 31.648867 3.4815829 -8.7565365 -3.9104934 -10.329619 -6.5552173 -3.32289 -6.6809464 -19.74881 -6.2798347 10.106355 -10.18213 2.76301 -6.57111 11.20228 18.941496 13.71696 -7.0788717 1.4173179 15.580204 7.6232166 -13.012889 -8.07911 -12.027561 19.348042 -1.5416003 7.8057885 2.3177867 3.3884864 2.168633 11.149406 1.4712523 15.283899 4.031003 -9.423161 12.59458 -2.6764889 6.137098 -6.9266043 -8.623724 4.9593763 2.5680265 19.509348 -13.951238 19.151094 -2.6544573 -3.8338933 -2.9215298 11.248775 -12.377061 10.442381 7.6527233 21.542082 5.3161573 -20.567461 -25.105156 10.8037 -0.7680538 -6.197346 4.2093225 18.24022 -4.374596 -1.8206332 13.933255 16.7737 3.33239 9.713546 -3.3921468 -15.492165 14.438987 -1.2145584 20.870333 5.9715786 14.898913 -17.200811 1.2004094 4.2638793 -6.5133395 -14.8466835 -9.035609 -24.170187 0.34994695 2.7291932 -1.1791129 17.721836 -13.777932 -17.157396 -7.778072 -7.489959 -11.33022 20.429737 17.638105 -0.053573936 19.332788 9.498459 -12.988698 -25.32428 16.309387 16.30929 12.689648 5.3152714 -7.379336 4.262015 -0.5145354 -1.6318207 10.906502 14.660817 25.39778 19.101328 -31.9926 -12.441585 17.635109 -13.981435 7.5325527 -4.236761 -19.212168 -0.88185835 19.290142 -6.2365484 -5.9548244 12.172665 20.721045 3.9900126 -0.70006305 4.5108757 -1.1264486 -7.8502607 0.9197057 -16.989496 -5.5644007 22.401394 -6.610418 -8.2078085 -7.101949 -4.2127624 4.0743065 22.33367 0.20443341 22.21221 -21.617952 27.362974 2.7368283 -1.3289472 10.817484 20.58793 8.047946 -0.6460823 -8.219728 21.61282 4.665004 -16.60704 1.5835197 16.497177 9.078818 29.062092 14.377903 3.840569 -25.978037 3.7337961 0.62593013 8.320636 -6.059452 -11.547599 18.085484 3.5735593 9.208106 4.860748 4.676463 -1.8948168 5.4953237 -14.223356 -11.171924 10.837769 7.056186 -7.0117164 6.776744 -0.08638835 11.68752 16.47464 11.754555 -11.060857 11.8919 -16.65845 -1.627214 10.064135 -9.618994 -9.807606 -15.616039 -11.210342 -11.947751 -5.3748264 5.298307 8.747541 0.86570233 13.796202 32.118244 5.9852786 -5.12754 0.8975232 11.664687 -4.9533463 10.984362 3.0263412 -9.038923 3.7198555 5.218387 -2.9506235 20.481232 4.128286 2.0229561 12.6075325 8.964894 -17.87607 -3.752399 4.667491 21.421972 22.894184 1.3375313 -21.039364 6.813875 4.1925344 -18.139906 2.1222584 -1.9430308 -7.5975757 7.9224367 -3.9318464 -2.4328384 -4.6108127 -13.709238 8.780233 -4.971075 4.2264295 -3.7355468 6.608388 2.1128101 17.611885 -0.4049165 34.511185 -3.8704462 -2.2108793 -4.2958775 -5.3180227 -7.8970265 -18.772007 5.858235 -27.025139 5.4646015 8.7511425 -2.3109968 -13.257 -23.19065 -5.536182 12.818565 15.164921 9.353069 14.688941 -6.257754 8.157118 -22.082973 -2.9032576 30.68836 11.297204 7.9865365	Perfluorodecyl phosphate is a monoalkyl phosphate in which the alkyl group specified is perfluorodecyl. It has a role as an environmental contaminant and a xenobiotic.
25171488	3.7055175 12.121165 5.248169 -14.90485 3.3022728 -28.292461 -3.9652596 11.107307 0.22261316 9.610757 9.538595 -22.918798 -5.462706 2.9913323 2.3518543 -12.475447 -0.6409991 1.6029971 -37.72261 9.549308 -18.69156 -18.581274 -8.594479 -28.20052 -14.504127 12.091927 2.8131049 23.973639 -12.652439 -12.6150465 3.7131078 -11.282071 -2.5522764 19.470741 27.140514 9.397542 -14.762734 32.93768 -5.046366 12.148352 -12.130102 -12.711055 -1.6074528 -2.1952424 -22.670576 -3.9196637 -4.47179 11.175863 -0.71441114 32.2964 18.898758 4.111877 18.36079 12.044076 18.967064 -11.257031 -1.586679 5.073119 -2.7916725 -8.010151 -1.3422939 -28.274542 2.5503213 30.40239 3.4700782 3.0376084 3.490562 1.7366161 6.968602 -8.53386 -1.8078074 0.13194832 -16.127764 14.200804 -4.6680894 -6.2218876 -18.122149 24.007826 2.5940635 9.8229885 -19.128187 -5.838429 -3.0752137 16.699469 8.118311 -5.1188235 11.640479 7.40551 31.732573 -13.207563 3.366591 11.11277 6.4116526 0.058954053 0.51176673 -4.4586573 11.587114 2.4545422 7.461533 12.352496 13.766919 8.46941 -20.663107 -0.3406111 -8.548814 13.726572 0.46317625 1.6290859 5.7726545 20.261086 -16.401346 13.958637 -10.177543 -4.392878 13.527604 -7.991412 -4.6025677 13.286126 19.092222 26.570223 29.085081 10.927234 -23.785944 -5.38346 11.188701 -41.957172 29.288523 24.171219 -6.330126 14.840477 24.490128 -11.900266 -17.540306 23.023624 27.919859 -0.39114076 13.880969 2.8293428 34.63584 8.593242 -22.463726 2.565375 0.8294809 9.873079 38.823364 -34.081505 -16.574938 31.26624 -24.039022 4.0688405 12.577728 0.1762766 -19.215837 9.048151 -8.567572 10.451768 24.820683 27.329418 41.446682 -3.1790977 -31.503296 5.732789 -17.845606 -14.575171 15.234102 -0.17944174 35.795452 23.565178 -19.050638 10.753374 14.646748 28.79902 2.592328 2.2293656 -9.952675 -2.283207 35.258274 23.024958 -27.728296 -29.79114 -4.5147367 8.100028 -16.763355 3.637889 15.827049 6.7438774 -2.4267037 -2.9811854 14.427554 18.893415 10.359017 30.673561 -3.3229728 4.019321 0.576934 4.208689 5.4642 13.1989975 10.355569 6.4291625 -12.504703 -5.52657 13.822288 21.319496 7.452334 -14.023053 1.0145437 2.2026436 2.8264995 11.820992 -6.7494807 -7.427614 0.35781232 -20.30486 -5.2912507 6.1494293 -13.706075 -3.9368181 18.434784 -11.657699 -10.822541 7.961129 -12.280795 16.139091 -37.249973 -4.969335 -18.466696 6.4805427 -6.423767 20.603092 2.4915552 8.892792 -7.4061513 -7.196594 2.6830132 3.0442052 31.863472 0.29103035 -21.09752 -3.268734 -7.032037 -4.952452 7.68603 -6.163039 12.287666 8.865456 6.18412 -13.444115 -12.052058 8.428991 11.947039 1.8760144 -7.3773465 7.2171574 5.161828 1.5107312 8.181679 -24.775105 -16.40943 -1.760386 -2.6084318 -14.8635235 2.10793 -8.743289 13.173502 -4.0482564 5.9748125 -6.4872427 20.51116 -5.099674 -7.0254507 -11.454241 1.7836788 7.5527263 17.102167 26.465408 -7.1151776 -12.702194 20.157232 -5.668994 -13.330142 -4.514119 -5.9561768 0.50609386 26.5338 -1.3377994 -1.0917526 -6.2376347 22.41939 13.175209 22.164616 0.851872 26.742447 -4.3342853 6.7803783 -28.348602 7.539873 -4.7881517 14.720391 13.468665	2-O-palmitoyl-2'-O-sulfo-3-O-[(2S,4S,6S)-2,4,6-trimethyltetracosanoyl]-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S)-2,4,6-trimethyltetracosanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
45266578	8.122368 19.507135 7.160535 -8.738048 5.0698547 -25.733984 -3.7183585 17.158016 5.8103194 13.6799 16.723454 -13.397744 -1.9551704 5.4735203 4.4973445 -12.482778 5.658795 -1.1913159 -30.548025 12.34313 -22.454351 -20.668903 -19.865364 -17.44599 -16.403881 8.597138 5.831278 17.562326 -8.446552 -17.273268 -3.4483416 -5.1703973 3.053199 16.413073 18.166622 8.675812 4.415958 20.537727 0.13063414 8.676426 -15.125811 -0.31307927 -2.6943579 -8.029377 -18.593508 2.3992815 8.267711 -0.6449707 -5.6550946 7.387012 23.912598 -1.2174737 14.549045 12.093206 19.658998 -4.6154156 3.7882102 -3.1940467 -9.465153 -11.101443 6.4277573 -11.828952 8.680774 11.960304 -4.2966976 -0.5213418 9.016331 1.8213571 6.8541107 1.6949024 2.2617624 9.626662 -20.654146 6.174905 -3.707878 0.8999992 -20.395792 5.8963647 6.0369473 6.8143363 -8.84949 -14.211982 -2.7153683 6.9554462 3.656798 -2.900893 11.145422 10.964093 14.273363 -7.808714 -5.0865135 0.77746326 5.962201 4.8806767 -9.11144 0.9924454 16.195711 -2.7730854 4.347484 2.4397526 10.146761 7.4929175 -11.533573 -3.3217607 -4.946338 -4.1646 -0.0593635 -4.563567 8.433429 22.124647 -18.580465 -5.341061 -13.639366 -1.4962612 15.75552 0.8512601 -1.1589673 -0.41364288 13.345012 13.26856 20.579325 -4.4796076 -25.147657 -2.181563 11.191746 -23.82474 29.516186 16.942003 -1.7153226 20.68284 13.804846 -0.724534 -18.309168 18.938986 25.193222 2.7677126 7.968812 -0.99468064 29.569157 15.6309595 -0.09252425 -6.3746133 3.4619484 18.740446 27.82965 -24.113758 -3.9630692 26.525824 -21.22527 3.3596194 14.978677 2.276028 -23.706684 -0.039430432 -5.1653156 5.019653 19.720901 20.354254 23.58442 -11.046311 -16.948147 3.674583 -19.848894 -12.311896 9.354291 -14.878563 27.296482 12.315213 -20.303795 0.13067807 6.9742494 12.350809 12.112193 -6.5649366 1.8736788 -7.3162074 24.876661 11.417176 1.3113284 -7.6929607 4.3422723 -1.1493 -8.906138 -2.3174098 12.155201 0.43027574 -5.1484594 -1.6605119 3.0438333 1.056311 16.83264 14.767316 2.8521328 -3.0145912 -10.250288 4.262854 4.208537 -1.9632887 -3.3167603 -3.2218819 -12.664703 -11.352596 12.00789 19.30413 2.048985 3.1596334 3.731607 -1.3731819 13.968979 14.739374 2.1024995 2.418454 -0.07967871 2.5883536 0.9672374 9.927248 -6.54277 4.8076005 13.978005 0.86080235 -1.9183447 -5.9277983 -10.911956 8.632539 -18.163586 -10.309459 -2.938641 1.4228393 -0.9298166 -2.6109176 -1.2390898 13.359756 -7.7190757 -8.076664 2.7623105 2.1425276 20.150692 -5.8339057 -2.432598 -4.32281 9.433501 0.5272106 -2.8773704 -7.5722833 13.63316 -3.2259533 3.2832575 -4.6124773 -4.025584 -1.2420228 16.383972 8.483442 4.7790737 -0.32916987 -3.306873 8.26087 7.0970592 -19.217596 -4.354409 -6.1505504 0.49528903 -10.85344 -1.4736096 -3.635628 6.874684 -2.9914308 5.0692534 3.8028255 10.585131 -8.153778 -1.2727683 7.8646846 18.108942 2.3965425 22.94417 5.1603074 -0.2667867 -13.865183 -1.8564824 3.3816752 1.1328989 -6.1157513 -8.697898 -1.2126073 14.184539 -8.863564 0.5824343 -8.478478 8.72537 -5.9789424 20.646791 1.0593606 15.156689 -6.9370437 4.0725517 -18.048052 -2.6127145 9.190704 8.309546 9.129708	3-oxoadipyl-CoA(5-) is pentaanion of 3-oxoadipyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-oxoadipyl-CoA.
70698339	0.13545012 48.762077 10.16701 -3.617452 -4.7975554 -75.67549 4.3020787 6.131915 36.771873 14.598317 6.195612 -19.19641 -33.660343 27.4363 11.272348 -2.5372732 21.099857 -17.929188 -92.22991 51.117794 -29.536516 -57.65351 -47.141808 -19.588503 -36.930214 14.633062 7.9178414 28.134172 2.3237262 -20.394915 9.622668 -9.933655 7.0546956 34.253895 64.12018 3.0968113 -12.871432 41.005512 -3.6910796 -4.4176335 -44.483444 19.799425 -4.914346 -6.124447 -22.04884 -1.8952188 -2.2762988 20.288666 -13.761704 62.548706 33.076588 -10.447309 30.933323 8.2345295 46.942944 5.347039 -8.399211 35.77782 -19.773624 -15.068187 18.026203 -32.323647 12.214016 44.77308 -20.071188 -4.0639024 20.195814 13.418685 4.9107947 -19.156618 -0.07253131 22.841768 -41.690033 16.36453 4.581198 -12.168577 -54.1205 45.171658 -0.21968532 17.751287 -32.071064 -28.239864 -11.794896 9.404567 16.405647 -14.037298 37.45981 13.805623 39.12674 -13.479672 -3.66579 -9.459104 -1.4773756 6.8774285 -9.224365 -3.6452441 34.64467 0.6379672 1.7823039 -11.217223 41.91544 0.94337654 -49.810795 -10.193216 27.726194 7.703355 -3.9599116 9.330576 8.389972 22.632538 -28.175915 9.7631645 8.441048 -4.1006227 57.097313 -29.117212 -20.868414 13.5189905 39.12087 24.367208 29.600615 14.736236 -61.81984 -9.332458 22.284666 -63.267666 54.809605 39.11459 -42.350655 29.493593 5.325793 16.889746 -49.195248 54.265186 85.53018 7.608463 25.123726 -7.960342 61.115387 44.706707 -22.518192 -1.854131 10.280322 20.827726 78.11724 -39.1275 -25.701382 62.930397 -42.27803 10.30318 32.63154 19.112059 -43.030163 8.258797 -0.032857683 30.646704 72.5468 45.997 64.866394 -20.2944 -55.48989 0.06417182 -38.8328 -1.2586135 16.309156 -14.122742 102.26508 16.852312 -37.048733 -0.17151105 29.327469 38.2432 33.52735 -17.550732 -13.368732 5.73368 60.133766 44.58345 -7.878926 -3.4888074 -36.378826 0.09719351 -39.252075 3.2007892 17.516472 -4.4875445 16.330044 -24.734262 19.023169 -3.2143557 27.412718 28.201841 14.67992 14.36081 2.6958487 30.392836 18.857586 4.347397 1.545106 2.1091695 -5.306476 -3.4543943 30.508211 45.859703 29.211819 -0.09796032 -5.2418337 -2.8305583 4.542699 34.099766 17.245102 -5.576269 -28.80694 -9.760205 -11.986739 25.627295 -9.668176 5.4543943 29.429953 -17.039515 -11.825674 -9.553398 -1.4656446 42.251328 -26.096289 -38.873184 -35.143692 15.76253 7.632256 16.161364 3.7982528 17.076714 6.768764 4.784969 -3.0357873 -3.3758476 42.702843 -0.6226118 -48.76116 -30.08195 -7.570954 -6.109443 -4.9814463 -5.3853188 40.33904 -0.37967855 -6.6697235 -24.650578 -5.451032 -7.991011 19.09407 11.623104 -18.180254 23.026922 22.109009 28.80336 1.56829 -57.320206 -18.471651 17.498856 -27.822752 -20.690552 11.927212 -2.2596438 15.991882 -19.171309 29.789991 8.898529 29.04078 -15.44876 3.903823 12.66461 -1.2946196 -12.384905 58.8837 55.839436 -8.268303 -34.282055 17.325346 19.895515 11.460586 -14.337095 0.18898335 2.6785166 33.614044 -35.45853 -21.512518 -12.243964 37.128498 2.972892 16.377155 -35.957993 64.87963 -13.189441 8.897803 -54.24449 -15.753945 -13.085069 32.575317 21.721989	Alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P is an amino octasaccharide made up from one alpha-D-glucose residue, three L-alpha-D-Hep residues (two of which are monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino octasaccharide.
118987346	-0.66333264 3.757267 0.7740517 -7.321861 -3.2111874 -6.3962703 0.5110519 5.102629 -4.0691495 4.633561 4.3233843 -5.4510074 2.583373 -1.9880253 -1.0260565 -5.18922 4.086366 -1.6148617 -10.178205 5.5870795 -7.5900874 -7.075382 -4.5148845 -9.7292385 -4.8305936 2.9245958 5.586573 5.6130805 -5.355668 -7.7499895 -1.9004507 -3.0293307 2.4092584 9.64839 4.7996774 6.1510954 -0.12441839 7.5542855 1.1348152 9.43057 -3.3840914 -2.4163904 0.09616269 -0.4257401 -9.379129 0.6026114 1.0195554 1.6194743 -4.4246883 6.403669 6.3922653 2.5216048 3.424372 5.336459 6.124859 2.4573703 2.861063 2.1985974 0.3684751 -3.9069645 0.5881225 -5.661515 6.2343974 8.4735 -4.570853 3.2098415 4.539633 1.616472 1.5325049 0.7112613 2.8196375 6.7137303 -7.798191 1.8941723 -3.8222463 -0.43928742 -5.4987197 0.44150984 1.2310898 4.8207307 -8.163473 -4.113754 -0.9969022 6.2322826 5.5213957 -3.9954815 -0.98983425 5.0732613 5.4869013 0.017279506 -1.680146 1.8870223 1.1869594 6.586507 -0.40419275 0.53667784 2.2379835 -1.8956112 -2.875204 2.6174827 4.7581506 3.4812894 -3.9256458 -3.5822318 -2.1507547 -1.631446 -3.495996 2.2219558 0.49316868 6.7291565 -5.5026035 -3.822835 -7.3737926 -0.792437 -2.50403 -1.9318625 -0.029754102 3.1000729 2.0312555 6.778665 2.2601528 -0.15599565 -4.4479384 -2.2599423 2.0707934 -6.844248 8.38555 7.366131 -2.5053332 4.2316027 8.200931 -1.4558941 -6.468843 6.0125165 6.7173085 -2.0574112 -2.3240266 0.5689812 15.023003 0.6038506 -3.5196357 -1.5105534 3.9672155 8.454126 11.3319435 -12.510327 -4.4874086 7.4937854 -7.9496694 2.3428059 2.0991046 -2.4025888 -6.751626 4.864776 -0.6370212 1.217813 6.2285852 7.371201 8.715629 -3.4126878 -9.41187 1.8701177 -4.010942 -6.0201654 1.0223602 -5.4993205 11.42723 6.404413 -5.0288253 0.8123492 -1.7322992 4.6227155 1.8938234 -0.37221456 0.35659575 -3.2603593 14.476842 7.781283 -7.9655275 -8.3978 6.5431075 -3.7911882 -5.005091 3.9712222 7.00275 3.7021637 -5.476904 -0.25783065 3.9819434 4.1762567 8.3460655 7.5188413 2.2933023 -4.8866754 -1.5727606 3.990459 4.2926645 1.9756258 3.9633572 -1.7154125 -6.492938 -3.2203028 3.9483538 5.425153 -3.540335 -3.7843664 3.1758833 0.5202998 4.6747894 3.0949438 2.3204725 3.716952 1.0102344 -2.5424986 5.5201683 2.4740245 -8.278294 -0.5578736 6.7979302 1.9599085 0.37362337 5.8452215 -4.8320646 5.698863 -12.502448 0.7842433 -3.4486058 4.233318 -5.383088 4.190215 0.4915554 3.3550735 -5.6292753 -5.00455 2.0848293 2.019199 5.6639585 -0.41841906 -2.3339136 -1.5533034 4.246687 0.6523523 0.5316551 -2.7854495 1.7845612 -2.857193 -0.039345264 -2.9767869 -6.0850587 3.1581645 8.613308 5.0775557 0.2504606 3.7434576 -2.648347 -0.8950359 9.004783 -5.96276 0.36478058 -1.431351 0.7542925 -6.2282043 -3.035084 -2.972777 0.82459724 0.07169911 7.616422 2.5699253 8.364115 -4.299066 -4.10483 0.8978925 4.8971663 6.0721626 7.1923013 -1.078371 -2.8237987 2.1054456 -1.7940135 -3.0091424 -8.649531 0.41632417 -2.4374518 1.1296419 7.530086 -1.6771144 -1.6070141 0.75523674 6.907281 0.85937846 12.271407 -2.523498 8.096021 -2.5823605 -1.2675947 -7.612768 2.3651147 3.1096628 7.1567903 3.0671647	S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 1-hydroxy-2-methylbut-3-en-2-yl group. It is a conjugate acid of a S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione(1-).
5275520	-0.49976736 0.64403677 -1.3172545 -3.3202589 -2.9842978 -2.5797591 -1.5638869 1.2211102 -1.5962977 3.3273761 3.5083277 -2.7120426 2.2839117 0.6706343 1.8391428 -2.3551755 1.79796 -1.000644 -5.300234 -1.7805636 0.53466237 -2.871937 -1.3228956 -5.1635766 -1.7904898 -0.8653375 1.9168781 7.381799 -1.7964973 -3.406352 -0.86203265 -0.44170308 1.2939835 1.7321869 3.8121755 2.937325 -0.2141523 2.3260398 1.4098364 0.89516836 1.815473 0.39530817 -0.39072108 -3.1859148 -2.9395456 1.4900885 -0.23741136 0.44454062 -0.08722662 2.4086232 3.2383115 -1.6236949 2.377273 4.0185738 2.1835039 -0.25716227 -0.9582435 -0.53069246 -0.17673217 -3.4460456 2.1076477 -2.0667796 0.9583514 4.774594 -3.4194877 2.0211918 1.861632 -0.6674268 2.9317257 -0.47802025 2.9536548 2.4624045 -5.586255 0.44454247 -1.620814 -0.6786108 -4.010443 1.6044835 2.18718 -1.0450592 -3.0032823 -0.9208323 -1.8925439 2.7666502 1.7854313 -1.4390174 -1.5417933 -1.3735565 2.2786913 -0.35436928 -0.8522223 0.58247787 3.5578108 1.9303948 -0.4953946 -0.18733567 2.3688996 -0.97838223 0.4913104 -1.412105 2.007675 -1.480092 -2.9114313 -2.0884905 -1.9544214 1.8814654 -1.4373084 -0.50300026 1.9487689 1.9064775 -1.0925657 0.63957363 -5.1935635 -2.0524893 -0.7942611 -2.478796 -1.282134 3.65191 2.1918063 5.2027774 2.809328 0.77802193 4.2191215 0.81987965 0.7000225 -5.713696 4.4803357 4.097951 -1.7526926 2.992612 1.8448764 -0.09940739 -5.3582897 3.1855788 3.8477142 -0.2652315 -0.9130363 1.275346 9.011069 4.2857656 -2.6095767 -0.12434545 -1.2502949 3.5755212 3.3818333 -10.3881 -2.1264057 1.5601078 -4.4475565 0.70871377 -2.8887184 -0.69421464 -5.98037 3.131203 2.764103 -0.90590405 2.769732 4.279791 6.891472 -3.1825929 -6.749989 1.5793879 -0.09827207 -4.1503286 0.70946145 -0.6555192 2.143129 5.3426404 -4.163515 0.9268086 1.7596034 5.2845798 0.05022709 2.5003066 -2.5394664 -1.3365535 5.7275286 4.7068377 -2.809641 -2.9087114 0.5885254 -0.99606967 -5.087986 0.050187275 3.084961 1.540057 -3.8292108 0.29937112 -0.10302859 0.32821974 1.9606448 5.0127463 2.8136995 -1.344378 0.98455393 0.82298046 4.6826105 0.13250473 1.4026645 1.8355625 -0.70994353 1.0911537 1.2038282 3.0691147 -1.2017708 -1.3709286 2.4191597 -1.9316456 1.5973306 0.33615568 -2.4608743 1.6569331 0.78057176 -3.7329223 3.5524206 -0.6165904 0.6234025 -1.4330753 3.0580614 -0.3233204 0.0780696 4.519192 -4.0282946 2.2829509 -4.7716074 3.212556 -1.5797957 2.843036 -0.68344617 1.7603269 0.8943379 1.9439881 -2.8011713 -2.652933 1.2853615 0.30016834 0.46339345 -2.395326 -3.9372292 -3.5383205 -0.46847868 2.3867931 -0.117452614 -0.7576308 -0.982936 0.6842884 0.008089684 0.16962668 -2.8119552 2.1940033 2.0910811 -0.15229881 -0.35556504 0.9741344 0.3537504 -1.6296414 2.6257284 -1.8723141 -0.79753554 -1.4798634 -1.0485076 -4.996767 -2.0810623 -0.14839697 -0.8840434 3.4226103 2.3851526 1.4962751 2.132194 -1.4997048 -2.041928 -1.4569212 2.3573568 3.2919636 0.074472725 2.4069638 -1.0470335 1.0565698 1.0164951 -0.07060273 -5.937153 4.9649496 -1.3968626 -0.9237038 1.7494078 -0.9321989 -0.10693241 -0.14225689 3.744463 3.0299609 4.9147263 0.46563154 2.367981 0.21638408 -1.0695337 -4.0091286 0.89494884 1.2658331 2.4065702 1.5409988	Geranic acid is a polyunsaturated fatty acid that is octa-2,6-dienoic acid bearing two methyl substituents at positions 3 and 7 (the 2E-isomer). It has a role as a pheromone, an EC 1.14.18.1 (tyrosinase) inhibitor, a plant metabolite, an antifungal agent and a melanin synthesis inhibitor. It is a polyunsaturated fatty acid, a methyl-branched fatty acid, a monoterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a geranate.
542686	3.003744 1.8347259 -1.1911664 -0.22799619 -0.528268 1.270822 -2.162869 -0.16142523 -2.2033627 1.0888774 1.7073758 -0.3991472 -0.8874508 1.6354053 -0.7952317 -0.050180346 1.7555549 0.89867324 0.80123466 2.069432 -1.477487 0.41732123 -2.6675208 -0.44839075 -1.9407462 0.47065753 -0.75969523 1.8114213 0.45916623 -0.51454544 1.2980442 0.7723795 0.50254464 2.3135667 2.635364 -1.1497667 -0.010766014 0.53170425 -0.7674906 -1.3575721 -2.11259 0.08695071 3.0428765 1.5203298 -0.35364634 0.06448671 1.8910943 -2.3163033 -1.1219705 -1.1330804 0.84507686 -0.43661827 0.688555 -0.23049028 -1.1932735 2.112406 0.62382686 1.2860984 -1.2496029 -0.51937103 1.9920183 -1.2321613 -0.44710395 3.2807178 -0.23218915 0.07024656 -0.13437241 0.7881059 0.46908033 -1.9671328 -0.9114882 0.8070989 -0.33960664 -1.9642044 0.5250978 -1.0240113 -0.58880305 3.7855015 1.8244464 0.61042947 -1.2845204 -1.7539415 -0.07891516 2.6984863 1.2003198 -1.3228492 0.21825208 -1.2024897 4.5686216 -1.786898 -0.68857956 -1.3468918 -1.6556381 0.48255765 -2.4614627 1.853941 -1.1688303 -1.4310763 -0.6460792 0.6469834 1.2093633 -3.3610191 -1.627779 -1.1934175 2.0132036 1.0561023 -1.1581782 -0.97601694 -0.841217 2.2137008 -1.0693624 0.51651675 0.27381125 0.040147826 1.8349345 -1.6189332 -0.6412728 -0.32485628 0.81196845 1.9394569 0.19954613 -0.21011081 -1.12097 0.26588598 1.9815494 -3.0920486 2.9150705 0.83089304 0.20156835 1.8793166 -0.17758517 0.081332 -3.261077 2.1712048 2.5266824 -0.3826531 2.1728747 -0.3073932 0.34429806 0.9055052 0.2869627 0.7106526 1.7046106 1.5060512 0.33520165 0.427944 -2.0850027 3.8577178 -0.95014703 0.28149655 -0.5751522 0.14311618 1.3194289 -0.07932089 -0.61743283 -1.0685866 0.48188156 0.49698955 1.4485786 -1.8166238 -0.65527314 -0.9811 -3.4678524 0.002336979 -1.558418 -1.7077734 2.4547791 1.3768975 0.44709378 -0.35047078 -1.2769661 -0.5252335 1.266569 -0.55391765 -0.15851258 -0.057969764 -0.7357523 1.2359906 -1.1128374 0.863166 0.1478815 0.76221144 -1.0430369 0.45039806 1.4746122 0.5613613 0.9338969 -0.20028406 -0.2937337 0.22498466 3.3670442 0.5197797 1.7035068 -0.54179 -0.6343603 0.20796558 0.83632755 0.0012025055 0.39854372 0.7729763 1.7293637 0.5620201 1.0830395 1.7417195 1.3703159 1.0700926 0.42483342 -0.262665 -1.4127007 1.7548931 0.9985512 -0.7193334 0.12775889 0.16792138 2.3332138 0.52498865 0.14830889 -2.828814 -2.1954374 1.0166194 2.9187832 -1.5008606 -0.48712432 -2.178115 -0.26772535 -1.3759892 -0.46317458 -1.0682756 -1.1163516 0.18933767 -1.322833 -1.0549519 1.4188869 0.80547965 0.90046275 1.6667935 -1.0083156 1.6733837 -0.28298956 -0.5542074 0.68055135 -3.290749 -2.6167762 0.98712647 -1.8528497 -0.18240091 1.7193851 0.851229 -2.0830762 -0.14927809 1.9507267 0.8223898 2.322765 0.6201477 -0.30259737 1.7005103 1.9079927 -1.4384459 -0.49969673 -2.936148 -2.1204386 0.4830616 -1.8082304 1.2122935 -1.5310696 -2.100492 -1.002372 -0.3598889 2.377986 2.1047714 -1.350259 0.7607247 0.46887928 0.32954395 2.3542962 -1.93418 -0.7817273 -0.40963173 -2.973529 -1.4165058 -1.8022997 -1.1079924 -1.2354786 1.2017543 0.39797765 -2.0386105 -1.1230038 -0.8559229 0.15076283 0.18810183 1.121371 -1.5317465 2.011129 0.30507052 0.5083 -3.00357 -0.55405056 -0.33238292 -0.8467638 0.8954997	1,3-oxathiane is an organosulfur heterocyclic compound and an oxacycle that is a cyclohexane in which the carbon atoms at position 1 and 3 are replaced by an oxygen and sulfur atom respectively. It has a role as a metabolite. It is an organosulfur heterocyclic compound and an oxacycle.
91828228	-7.955597 23.59941 11.479194 -3.9339595 -2.151038 -58.795696 6.0342484 -1.1277846 33.17521 12.648979 1.2475892 -15.027909 -26.239088 15.884573 13.173945 -6.044849 16.05666 -24.2438 -69.504906 34.275105 -17.545803 -48.161606 -33.9116 -16.28304 -25.190182 8.123532 10.718575 19.808815 4.253885 -20.432688 8.018961 -9.50072 7.4672194 27.409325 48.162136 3.1006 -15.038737 31.297024 5.325691 1.4137596 -32.83815 14.762703 -1.9257987 1.9188511 -10.993237 0.21938814 -2.828458 21.414011 -7.59508 59.947163 24.156979 -8.348146 29.055317 7.493549 43.32317 2.4347787 -8.680219 32.13744 -10.453686 -7.4118285 16.360033 -23.144842 5.196309 21.161642 -19.962915 -0.92752373 16.915352 11.060744 -1.2816337 -21.379623 2.868372 14.257437 -32.87783 11.455274 0.16376305 -17.023718 -48.39876 32.5804 -0.6343456 9.061489 -29.854578 -23.314718 -15.134654 9.988807 17.92897 -10.318937 26.147749 9.290095 26.313396 -8.420068 -3.2621396 -1.8667934 -0.77232313 13.256434 -5.656181 -7.964176 26.368765 6.849452 -3.298064 -11.767006 29.747591 -3.2922823 -41.531044 -5.0877147 25.291935 9.568885 -7.0812626 5.1151376 4.503698 17.577423 -21.677395 14.979038 8.288427 -5.1500554 43.774372 -27.575066 -13.745018 17.163963 30.92913 23.693031 24.885885 10.34241 -34.536217 -11.266169 21.595346 -55.292732 46.654835 28.048735 -35.46937 24.822163 0.4430942 16.037037 -41.138855 47.9763 63.976856 10.169277 12.990783 -9.08582 51.458817 39.290066 -22.432144 -1.7066739 9.324492 15.232501 64.258736 -28.336693 -22.503756 48.04149 -34.499268 5.716751 21.864307 14.165617 -31.673157 12.441639 3.8201387 17.122768 54.715874 31.327686 57.834286 -13.841117 -54.45257 0.36291546 -27.317747 -2.6209354 15.424286 -8.914844 81.42512 21.724178 -33.722214 1.2165129 22.740505 32.32817 26.552082 -8.041831 -10.575666 2.810151 45.08364 41.552883 -11.127586 -7.008906 -29.947273 4.094163 -31.441761 4.6358404 5.5998635 -7.543124 6.8515124 -21.29609 12.186521 -1.6550522 22.552382 17.216553 9.372806 16.283375 4.299661 22.360367 9.597823 4.466359 7.7011538 5.6420245 0.3226095 -2.5577798 16.874445 38.536205 16.444517 -3.8064249 -3.6092412 -0.41415936 -0.042157277 22.952896 9.899923 -7.4978967 -21.437832 -9.74855 -12.11484 24.872395 -9.401868 -1.5843139 17.391365 -15.726154 -4.7395773 0.29093003 -4.778022 30.189121 -17.000263 -26.286568 -28.318407 13.235369 9.489911 17.23633 1.1915901 8.326441 6.1683764 2.6021616 -3.5863395 2.5477755 30.459528 -0.85084945 -42.451065 -21.925106 -7.042601 -2.985255 -2.298289 -7.6980844 25.854902 4.5262218 2.5975075 -20.065256 -9.869855 -4.7813544 13.295652 10.663673 -17.577677 18.152525 17.194935 23.322283 2.126827 -41.330917 -17.98223 10.611021 -19.813883 -20.049791 7.4786243 -3.407045 6.214537 -11.654357 21.503391 15.876409 30.76657 -9.535545 3.9738665 3.6490896 1.5273566 3.6916108 45.175133 41.951878 -6.5286818 -20.29575 20.153156 18.890709 -0.14382815 -5.8044977 7.597386 1.8213031 29.660625 -25.98232 -17.91301 -9.7176075 35.481693 8.714783 18.753805 -22.182114 54.276115 -7.447426 10.86707 -47.784912 -9.059825 -11.901192 26.150455 14.276907	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->3)-beta-DGlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-DGlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-Glcp is a branched amino heptasaccharide consisting of a linear pentasaccharide chain of alpha-sialyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (2->6), (1->3), (1->3) and (1->4), to the galactose residue nearest to the reducing end is also linked (1->6) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit. It is an amino heptasaccharide and a glucosamine oligosaccharide.
439960	-0.47893524 1.8013725 -1.2427562 -1.8833247 -1.889988 -3.8274248 -0.12164351 0.93360704 -0.8452299 0.39666203 0.7506282 -3.9952347 -0.030367296 0.8257995 -0.67207205 -0.47220704 -0.38047808 -1.4404708 -4.498755 1.603661 -3.287722 -2.9628513 -0.8494732 -2.8069918 -1.947351 -0.3650292 1.2489347 2.7181604 -1.3521125 -2.0099268 0.6681627 -2.0360167 -1.1242085 2.3690581 2.386125 2.0926857 -0.5780882 1.1824806 -1.4904761 2.5320632 -0.67794055 -0.4376669 -0.70320404 -1.1215094 -3.3786008 -0.30362105 0.3650598 0.8212816 -0.059568048 2.909077 2.287967 1.0130386 0.6944747 1.7738935 1.1635249 0.29665565 1.1877428 0.6884114 -0.41910192 -1.9160469 -0.6379576 -3.4511812 2.484508 3.697529 -1.5146385 1.0699474 2.931046 1.3295714 -0.12384965 -0.2794932 0.5992659 2.8495142 -3.0448034 -0.4588559 -1.3250986 -1.011249 -1.9536375 1.0855082 1.2649797 2.6163745 -1.8446018 0.18636712 -0.67714095 1.9699419 1.3397785 -2.6813686 -0.18932503 0.9992516 3.903911 -0.5427319 -0.83952945 -0.6821736 -0.2550096 0.6721921 -0.2106706 2.573148 -0.29691744 0.76611495 -2.1031756 0.8829638 1.3114505 -0.23641968 -1.6091946 -1.6483319 0.08132892 -0.60089743 -2.723482 1.6102034 -0.97481835 0.96408784 -1.2437394 -2.3734114 -2.3426216 -0.01971097 -0.32101262 -0.56347746 0.2571392 2.3202424 0.8206243 2.7042525 0.85391665 1.5023938 -1.6421928 0.28268433 -0.16077077 -2.346449 3.290166 3.9131017 -0.91708565 -0.2945484 3.9688635 0.021417275 -3.1312618 1.4878045 2.1355014 -0.51415914 -0.8533258 0.55568767 5.1141105 0.12277487 -2.0038986 -0.33801743 -1.3667775 2.0230443 3.2956817 -5.1031814 -1.2534171 1.1506795 -1.4215634 0.09781623 -0.65459 -1.3819299 -4.132359 2.2418673 1.0096847 -0.75143725 1.8092728 2.1601992 2.322267 -0.75050527 -2.2526233 0.86287 -0.5737466 -2.5968459 0.054765314 -0.8894334 3.8815339 1.1751413 -1.3323386 -0.24240226 -0.9451431 3.8567517 0.77704304 0.64795744 -1.4426363 -1.347257 3.884174 3.8093042 -3.8838158 -4.8632703 1.5237952 -0.807826 -2.7188988 1.3339577 2.4072993 1.1366811 -1.7368768 1.1018863 1.4692421 3.1546319 2.2566705 3.3134916 0.7610659 -2.157842 0.5684048 -0.30587533 1.481853 1.5605212 0.57395905 -0.29559067 -0.76243937 0.7065538 0.54960126 1.9121985 -0.41360977 -0.57930946 1.1958226 -0.09959099 1.999872 1.0506076 1.6712986 -1.2415167 -0.77580434 -0.28084677 0.31318706 0.7559741 -2.1214764 -0.7854797 1.798701 -0.6393645 -1.1659273 0.7922144 -1.2826971 1.6567309 -4.244753 0.1269351 -1.5450869 2.3778093 -2.180285 2.4011567 1.1900697 2.0484324 -1.577983 -1.002094 2.1307187 -0.7555864 1.1170834 -0.1857644 -1.8842957 -1.2395546 -1.6030427 1.7019478 1.1536865 -0.15830421 2.154179 -0.41666442 -1.0665132 -0.63937885 -2.0879385 -0.08641564 2.2727013 1.1066282 -1.0481529 1.7421124 -1.025668 -1.1083624 1.4220214 -0.54543406 -0.12613586 1.4812753 0.7715846 -1.5362397 -0.8656996 -0.29678395 0.23116392 1.4290291 1.8333652 -0.20471275 1.7899585 -1.4159995 0.7927018 -1.5355202 -1.1382504 1.2324097 2.7886844 0.88138497 0.09032546 0.17929201 -0.23353969 -1.1232342 -2.9135923 0.92800415 -0.14226958 1.602349 3.4583044 -0.26492566 -0.79071605 0.39410228 2.045658 0.9387304 3.2625587 -0.28247505 2.7111104 -3.4795854 -1.8323288 -3.4860432 -0.7950917 -0.21866728 1.3775694 1.0104815	(R)-2-hydroxy-4-methylpentanoic acid is the (R)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Found in patients with short-bowel syndrome (an inborn error of metabolism), and in maple syrup urine disease, MSUD. It is a (2R)-2-hydroxy monocarboxylic acid and a 2-hydroxy-4-methylvaleric acid. It is a conjugate acid of a (R)-2-hydroxy-4-methylpentanoate. It is an enantiomer of a (S)-2-hydroxy-4-methylpentanoic acid.
5470400	-0.71527535 1.5820534 -1.0410835 -1.4286387 -3.7068348 -7.7927237 -5.659582 4.502038 2.5719514 5.795469 6.5139294 -7.4219713 -0.24271417 13.97529 8.199098 -2.7792506 13.249515 0.15953445 -15.592755 3.891959 -5.769455 -10.096669 -2.3138578 -6.734464 -1.1847006 -0.7045232 0.7258858 13.309416 -3.9986782 -3.640001 -0.39721125 -2.0559301 6.4184494 6.5429187 4.7487044 3.5123854 3.041594 5.100271 -0.7663602 -1.3753004 -1.3935511 0.89795125 2.4675226 -9.863251 2.1658323 -3.3006227 8.55295 -4.4980536 0.463594 8.796904 7.435963 -1.6861886 6.767991 4.395295 -0.60791147 6.492942 -7.7214737 -4.650708 -3.413654 -3.3284087 2.8272839 -6.3318124 -2.2729251 6.529328 -0.39741772 -2.465062 3.05278 5.15595 1.0804193 3.7817159 0.15386249 -2.2533906 -3.510325 3.4314475 0.246963 -3.4090405 -6.259521 13.32965 9.427907 7.885986 -0.30447125 -3.0906425 2.154699 3.1904922 1.6795124 -3.7907064 1.5743579 -3.032815 11.919375 -4.7727275 0.48563734 -4.429331 -0.04435327 -0.8325275 1.2122861 2.900754 2.8274312 2.798632 -3.5770473 1.1401061 -0.45264983 -7.049405 -8.081138 -0.6601266 6.9636354 3.5322351 1.2654339 -2.9920073 3.3491342 0.8519965 -6.819409 0.31534162 -4.096766 -2.770256 8.464352 -4.3907905 0.33038217 -2.417479 5.3100467 11.099912 4.130691 1.4421022 -6.266754 -2.72703 6.8950152 -10.493011 7.845554 6.241884 -6.398425 7.7927265 4.707187 0.9295102 -9.960206 3.9776068 14.10704 5.39935 -1.5399852 -1.4024656 5.7504053 10.800114 -5.924808 -3.4558055 -0.5091692 7.6933465 11.331156 -9.279563 -3.7315629 2.870549 -9.089662 -0.42763937 7.0069637 -5.05566 -16.531843 5.727338 -5.3259397 2.6081636 6.1605897 4.103431 2.45075 -7.821009 -3.9331834 2.1504133 -2.5138352 -7.2118483 7.426396 -1.7650611 14.866357 8.056448 -6.481841 -5.5898166 1.7056923 7.5339527 6.3992686 -2.6532063 0.44668227 -1.6282965 6.0225477 3.0539055 -5.0577826 4.4794974 5.2233977 -3.5327518 -10.947884 -3.8686779 4.5131655 -2.24553 -7.3925705 4.99163 1.1316925 1.8897424 5.5309443 -0.08968299 -1.0071609 1.271586 -2.4732366 1.1537341 4.71423 -3.7384138 -0.82265615 0.6782534 0.6675059 -9.150286 1.8914376 5.4851155 -1.4393018 -0.11345044 -0.12796825 -4.6887064 5.9195805 2.2189054 -1.9791716 6.587214 -0.30460587 -3.521769 3.6128924 2.2136059 -2.1167161 5.7885356 -0.5642719 -2.879708 2.8350947 -10.015108 -4.9613333 -1.0730051 -7.802002 -4.425486 5.378264 -2.2678208 5.8329225 -3.7494283 6.2943254 9.095967 4.613273 -1.0371844 -3.7233434 -0.750417 0.0016496405 1.6485386 -2.4803147 -6.3253713 0.6803783 -7.2210116 -7.5817947 -0.2987083 2.8877976 -0.92970836 3.6378784 -0.8671524 -6.176772 -1.0592215 3.4308848 8.331602 5.3454103 2.8813174 -4.5723505 -0.7581248 3.4741993 -8.364532 1.5402592 -5.999426 -2.140227 -4.0029874 -4.869714 3.4176903 -7.423587 -1.0536668 1.2540835 -0.9662959 3.196006 5.2113376 5.860596 -5.054317 -1.3358781 12.006033 12.412505 -1.8046527 2.6221488 7.448196 0.76243585 -1.95115 -13.857543 -6.3437924 -9.32943 7.35362 6.9336123 -7.539656 -2.3128924 -0.40218717 11.643631 5.221963 3.1092527 0.7832461 13.816841 -2.8957326 0.5366849 -8.844045 4.845039 0.16482368 4.3321624 5.6571217	Austocystin D is an organic heteropentacyclic compound isolated from Aspergillus and Aspergillus ustus and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an organic heteropentacyclic compound, an oxacycle, a cyclic ketone and a polyphenol.
5281026	2.4488497 5.871751 0.7391656 -5.757203 -0.8179927 -6.1958613 -2.9201474 3.7503855 -5.571345 4.7172346 6.3403144 -6.6148086 2.5862908 1.20978 0.89460135 -3.4264498 2.1712103 4.787307 -10.130962 2.1275926 -3.6362536 -3.228718 -0.25509483 -10.451081 -3.5392275 6.4938784 2.1098752 10.939947 -5.8827233 -5.3897123 -0.89758694 -4.451783 -1.1126977 6.11691 8.46746 6.691317 -2.4153519 9.696138 -2.0346472 6.1840134 -0.8791161 -6.7103653 -0.2249482 -1.5264804 -8.857625 1.2506281 -1.3938835 1.6219431 -1.7767437 4.2425137 5.868614 3.6662173 5.530075 5.2784696 2.712625 -4.96108 -0.36426947 0.07979804 1.4584262 -4.486308 -0.3809168 -9.154532 -0.3105175 10.40273 3.5017173 -0.57458735 0.72353685 0.08777952 4.433359 -5.785155 3.1661882 0.42070255 -5.090041 3.6011288 -1.4945858 0.984069 -4.1362247 6.3335505 2.0926867 2.1398118 -4.8851423 -1.7654862 1.3796965 7.6951685 1.4566576 -1.3363243 -0.7057236 1.5631573 9.3139305 -5.8572893 1.9313538 3.9594922 6.2124166 -1.0888456 -0.16551496 -0.27745602 0.2837924 -0.19205779 2.8026311 3.5020354 4.272545 1.7810749 -5.0003443 -2.1159835 -6.152555 5.1001077 -1.4381531 0.7408088 3.6835287 7.766454 -5.9443207 2.24668 -9.573452 -3.0963764 -0.50178516 0.5343604 -3.9377134 4.206715 4.5649176 9.044028 11.074277 2.3712006 -1.8615248 0.27412736 5.4229627 -15.110375 7.292691 10.213344 -3.0370212 5.897139 9.19242 -5.974785 -3.2199526 1.8183888 6.171369 -4.011809 2.7060177 2.2106984 12.098667 1.4778013 -4.7692666 1.3362428 2.3591526 5.1890626 8.855101 -13.573225 -4.7465744 7.8943987 -6.8239236 0.40240216 0.6879844 -1.6876221 -8.098195 2.6359594 -3.1575732 2.7889724 2.6698015 9.134001 13.0378 -1.7626591 -9.648884 4.6983323 -2.4699583 -5.939347 5.9592013 0.37847117 4.649975 7.851924 -4.047 5.566618 2.05948 8.20173 -1.3220261 1.882807 -2.521747 0.95135343 12.681957 4.479176 -8.349869 -8.395485 1.4457893 1.1354082 -6.3707347 0.64066935 6.855692 4.296811 -4.2256403 -1.1557145 4.6662555 7.2911487 3.5994096 11.093738 0.012835115 -2.3969514 0.71878916 4.0793867 4.7944593 4.7808676 5.5252676 0.66243774 -3.7601368 0.7546634 2.7593963 1.795076 2.8065095 -4.9911304 0.7684408 -2.4534347 2.341677 -0.8723765 -2.8502586 1.3636119 4.4820905 -9.271053 2.6386442 -2.671232 -3.6442788 -4.1626606 7.1105824 -3.474041 -2.7924507 6.692497 -4.117685 5.2509685 -14.820954 2.4697769 -5.9897747 1.8037914 -5.020593 5.912302 2.797064 1.781355 -2.4687095 -4.5041156 2.0109355 -0.92130524 9.371819 -2.1499786 -6.5434256 -3.7477994 -2.111238 -1.8712622 1.800055 -2.3975837 1.8605134 2.950986 -0.132155 -2.1435626 -4.437888 7.1165633 7.050811 0.49895775 -2.0503519 2.3377907 2.8642378 -3.7793794 8.021628 -3.6814964 -6.6832848 -3.5721753 3.0675159 -5.386926 -2.218403 -3.4260163 3.6103024 1.7335372 4.8933873 -4.4398146 6.4109664 -3.445012 -4.8116374 -2.2914462 1.2212636 3.0823698 0.28508556 10.586802 -1.751903 -0.8803582 5.003994 -4.765129 -6.1004205 2.7988307 -2.2615035 -0.5983566 7.7595115 4.3286304 0.07956165 -1.9379035 7.3520293 5.486007 6.226254 1.4679329 5.3281846 -1.3745068 1.9106283 -3.9100816 3.3869464 0.5857129 3.6738067 3.0360398	(11S)-11-hydroperoxylinoleic acid is the 11-hydroperoxy derivative of linoleic acid having (S)-configuration. It derives from a linoleic acid. It is a conjugate acid of an (11S)-11-hydroperoxylinoleate. It is an enantiomer of an (11R)-11-hydroperoxylinoleic acid.
69	1.5140711 2.7545009 -0.054453995 -2.305645 -3.004611 -5.0280476 -2.0373185 1.0800501 -2.8242152 3.4313748 4.284261 -2.5075743 3.2058053 -0.22493672 1.2862612 -2.8337214 3.1131382 -0.12018868 -5.6964984 2.2918286 -0.11488987 -3.7060583 -0.93881494 -4.6224823 -2.941164 -0.2300385 3.6066184 5.333944 -2.133331 -4.2722006 -1.9493759 -0.3720899 0.21084312 2.96045 4.342688 3.7867596 0.9973672 1.5436338 2.3417864 3.2880843 -0.056168895 1.3183498 0.22198865 -0.97514814 -1.7947767 2.3405747 -0.18293005 -0.33107337 -1.5616747 -0.11420381 3.8377728 1.0661232 0.13468102 2.6816044 1.2558922 0.81961924 -1.4325355 0.71841335 0.96680945 -1.8131689 1.8844682 -1.4650795 0.011196806 2.9169626 -3.038531 2.4864337 2.25751 0.89986086 2.3206465 -1.5968361 4.5010214 2.1012008 -4.9669385 -0.7019443 -2.1904752 -1.6157129 -4.76535 1.4872897 1.8474919 2.8780084 -2.3913977 -1.756175 -0.8627279 3.7350821 1.7294506 -2.1527853 -3.5982397 -0.3527474 1.7412279 0.0018079169 0.036427222 0.15000157 2.0684414 2.8343785 -1.0052943 0.12111744 0.9925121 -2.2342243 -2.6162994 -0.65573573 2.579133 -1.7379849 -2.8852475 -2.0556862 -1.1273627 1.0069575 -2.386284 -0.078708656 0.8288332 1.6270157 0.04052049 -0.085279405 -4.4508977 -2.82905 0.16638927 -1.4042864 -1.0138876 4.1889186 1.3209972 4.0718074 2.0560653 -1.1199535 2.7432413 -0.85770816 1.3059347 -3.6571531 4.167644 3.6032178 -2.0561645 2.1145914 1.3121259 0.008179826 -4.855687 2.3840413 3.6167228 -0.32768172 -0.5989015 -0.67386675 7.3479605 2.8984382 -0.349759 0.1130579 -0.15954055 2.7199621 4.041848 -7.951664 -2.9684966 2.2901933 -0.9791929 -0.34000075 -1.5784376 -0.99160165 -3.6622283 1.6580075 2.8581676 -0.93441606 1.7080132 2.5725758 4.5124397 -1.522173 -5.117042 2.6158009 1.1705418 -1.9377294 1.1989684 -1.341454 4.038126 4.852571 -3.187003 -0.08863336 -0.14865993 4.333462 1.0233251 1.9255234 -1.1270673 0.37109682 5.226599 3.3985972 -1.3097299 -1.650126 2.3482797 -2.0750685 -5.421406 -0.05729942 0.8833198 0.7714171 -4.8295083 0.26224232 -0.39749765 0.08800167 3.223473 3.4092944 3.0433877 -1.5825089 1.1769902 2.5243979 5.461477 -0.43513584 2.2431037 0.631957 -1.2120028 0.77328354 -0.032109514 2.2135851 -1.8393478 -1.6038692 2.8030775 -1.7521306 3.209371 0.16378973 0.16981009 2.1150947 2.2263803 -1.7146131 4.46884 -1.0701861 -0.9679389 -2.8035 2.9848034 0.40674183 -0.16006908 4.3821073 -3.7628913 2.1103594 -3.6236758 2.3467684 -1.4524435 2.5968547 -0.6096755 2.1064928 0.9333684 2.5900328 -1.3144069 -1.5342729 0.33788604 -0.7946195 -0.33579114 -2.4857464 -3.801856 -3.466287 -0.84187317 1.0259386 -0.8783654 -0.9710449 -0.4011067 -0.34381002 -1.3834684 0.5123802 -2.594448 1.1124314 2.8482354 1.1898565 -0.684606 1.0743735 -0.33564347 -1.5982137 2.8156967 -0.29534134 -0.42044136 -2.008532 0.21032088 -4.0244336 -1.7664287 -1.474421 -1.95157 2.1014132 4.168605 0.7829783 1.8123046 -1.9426155 -1.7412555 0.06317587 1.9113208 2.9631777 -1.0394576 1.5797553 -1.4548353 1.5407552 0.025284767 -0.1772044 -4.410009 4.1528735 0.46292582 -0.55647606 0.18878262 0.010343663 0.73834914 0.5996688 1.7552471 2.2113287 3.9345167 -0.588934 0.5461959 -0.36614466 -1.1361029 -1.814756 0.005103931 0.64807534 3.7296972 1.9678493	2-hydroxy-6-oxo-2,4-heptadienoic acid is an alpha,beta-unsaturated monocarboxylic acid that is 2,4-heptadienoic acid substituted by hydroxy and oxo groups at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a hydroxy monocarboxylic acid, an oxo monocarboxylic acid and an enone. It is a conjugate acid of a 2-hydroxy-6-oxo-2,4-heptadienoate.
1548953	-1.0686246 8.67751 -2.3177392 -4.123378 2.7322397 -7.8824997 -9.612304 4.611472 -10.792994 6.035897 8.1325 -6.278872 1.9779823 3.8471894 5.1538744 -4.322023 2.7563195 1.3724774 -10.812541 5.4231963 -6.5867777 -0.9546098 -0.28371224 -10.694846 -0.018063173 1.2721709 -3.114101 10.150219 -1.6682564 -9.510005 -3.1439974 -2.896269 1.2068083 4.7308226 -0.2601162 5.8724422 4.144341 6.9460588 0.2847576 0.8267751 -5.6523623 2.3405666 1.6235526 -7.1518054 -3.2976446 -3.330468 8.782703 -6.2311263 -3.4482987 3.6920571 11.24478 -0.3559637 4.891079 3.6847177 -1.8117243 -2.9370024 -3.367382 -9.508254 -7.2677712 0.3872481 0.019631818 -1.5409951 0.3285857 5.021809 0.876955 4.942076 -1.8620306 -3.9159787 -1.194442 4.501949 -1.5487214 3.5734875 -4.790322 3.9611914 -3.9626727 -1.1255574 -3.3741417 6.2320213 6.213004 7.2799582 3.5166957 -3.1309323 2.1590748 0.01455082 -3.5650787 -3.7139695 4.9339037 -2.4265306 10.762846 0.5420698 -0.38519257 -6.450549 0.26542208 1.8561096 1.042167 1.3579736 -0.38487154 -2.1483216 -5.6771073 0.67917955 -3.3280728 -3.1074085 -5.299436 -3.2959104 1.4130358 3.5949955 2.7104726 -6.4367156 0.53715223 6.2495346 -2.502476 -5.933371 -9.959077 -4.282313 6.7865405 -3.143248 5.942741 5.8454103 -1.099913 6.9336386 2.5743203 -3.0473552 -5.60697 -1.7335069 10.833052 -10.936096 6.6079016 7.68751 2.762982 3.365716 11.166318 -2.2372558 -11.367075 6.790122 6.295037 6.115483 -4.7256546 -6.8748965 1.3187609 3.7392516 -4.708376 2.3674564 -0.7150748 3.0858755 11.951673 -10.876593 -0.26622212 2.7920537 -7.108216 4.630462 11.4740305 -8.038675 -13.377239 4.03878 -2.0049136 -0.40880173 4.9643435 -0.45086378 3.634712 -9.792711 -2.707051 -2.3831508 -5.9106555 -3.3795466 8.133308 -2.7005565 14.303004 7.850053 -7.3201385 -2.4508348 1.0260491 -1.865392 7.974954 1.1917794 4.7602863 -7.5943174 8.3869505 -0.010260388 -12.219282 -3.8766315 11.199024 2.023859 -8.692019 -2.0024133 5.138859 2.7482643 -11.524412 6.413268 -3.4167852 0.8383715 8.796169 -2.4944644 -2.8015575 -1.5449224 -6.314784 -4.6339493 6.091404 1.0104367 -0.73038095 0.7498713 -0.37578306 -13.2609005 0.8361385 4.2607827 2.0875278 -0.7806986 1.8804834 -1.7805554 5.721731 4.641653 -4.8711247 11.048492 6.8980236 -1.0551829 8.362742 1.9963493 -6.1923094 4.025084 1.0061418 -3.6953769 4.2139273 -9.639235 -9.453178 -3.8396432 -11.860236 3.0039926 7.9236555 -2.323198 3.2905047 -3.373006 3.6187305 11.932035 1.9476273 -4.5122375 -1.8638759 2.48926 -3.9845724 -0.5409109 0.49779505 -0.57200646 0.5395174 -2.9838684 -1.6086279 1.4724748 -4.7410913 -5.445496 6.980634 -0.28736478 -8.3941345 5.2779274 3.1846693 7.633427 8.153881 -1.8990552 -6.3982477 -0.7803607 4.405927 -3.6001499 0.2248365 -9.1553545 -1.1766958 -1.838999 -7.550342 1.2409616 -4.2820206 -1.582046 -2.7098632 0.46680668 2.3273718 5.614498 1.4863397 -4.085642 4.7924027 8.607401 14.575889 -6.2232094 1.0985383 6.4656296 1.1228888 -0.78620833 -9.655122 -10.136426 -6.899757 7.630422 4.005166 -0.4034905 8.639773 -2.9653034 4.2611585 -0.7525317 3.1499262 5.7469954 7.1965113 -4.120085 5.6427355 -6.096828 3.776771 3.7171922 2.8072138 7.421345	Clomiphene is a tertiary amine. It has a role as an estrogen antagonist and an estrogen receptor modulator. It derives from a hydride of a stilbene.
12623	-0.5363062 -0.35671744 -1.6203334 0.9559801 -3.3051474 2.250851 2.2132132 -0.2594494 -0.20968695 -0.13047192 0.80989826 -0.3278388 1.0904564 0.22621563 1.2903869 -1.146517 0.02337414 -1.2417338 -1.0543038 1.3014841 -1.5786657 -0.42978632 -0.5844701 -0.17127061 -1.8016813 -0.046029724 -0.97675705 1.0215085 0.8163986 -2.6163542 -0.79139733 -0.06853666 0.3720303 1.708034 1.8545345 -0.57380754 0.17791101 -0.63515604 1.9533192 -0.851966 -0.52104044 0.58673763 0.61101836 -1.2108837 -0.6113596 0.2397262 1.7702395 -0.8270756 0.054940388 0.5011432 1.0819409 -0.5314516 -0.16270633 0.30466178 1.1221507 1.2267368 -0.25863093 -1.388663 -0.20917681 -0.18823254 -0.12502645 0.15690795 0.46629775 1.8396909 -1.3904781 0.7706609 0.76512605 0.2345659 -0.26373065 -0.5342493 -0.6306454 1.0110884 -1.4167011 -0.6474538 -0.3106019 0.43276805 -1.0804807 1.1030252 -0.3716987 0.72759926 -0.36486816 0.15717642 0.14811379 1.826957 0.1968597 -0.44047332 0.027702134 -2.06619 1.6878972 -0.8820941 -0.29996264 -1.2231196 0.64458025 -0.37644732 0.39964542 0.757707 1.4963255 -0.5437467 -0.057532683 -0.4780185 0.8152908 -1.0698442 0.17382286 0.17089462 0.24179703 -0.21667534 0.98628414 0.0074636787 -0.96609044 1.0169561 -0.13782531 0.69911623 -1.071306 -0.7516583 -1.3856753 0.783371 -0.002150789 -0.31966856 0.61538064 0.7437831 -1.7453474 0.44358125 0.31409267 0.8322403 -0.7887581 -1.0005916 0.3887862 0.9534925 0.5912291 0.6845962 1.45859 -1.3469638 -1.8122737 -0.038530033 -0.43582726 -0.21545604 0.21843834 -0.120801955 1.4315897 0.57357764 -0.018796712 1.5435083 -0.40648168 0.2357671 1.5940167 -1.2533885 -1.9885849 1.3559 -0.037159786 0.039458744 0.04432477 -0.8570316 -1.2035667 0.704316 -0.43251044 0.13892226 -0.038240038 0.97917163 -0.6161057 -1.2351674 0.19432011 -0.06744767 -0.34571752 0.9634042 -0.48049057 -1.7673728 2.1650953 1.7510614 -1.477222 1.208211 0.116006136 0.5507535 -0.57312393 1.2110776 0.50749797 -0.4560454 0.19273072 0.47859612 0.32851976 -0.46005142 0.3394703 -0.05093484 -0.22144648 0.2221832 -0.973469 0.7890969 -2.3244195 1.6349797 -0.28805432 0.19106646 0.815246 1.6119124 0.3843626 -0.6105908 1.9709259 -0.49903378 0.627896 -0.0071452283 1.4232098 0.6102768 0.92521673 0.10812859 1.5317398 0.7847369 -0.32392305 -0.36121643 -0.7924238 -0.83743525 -0.83312875 0.50663984 0.5377972 0.5777327 0.76960033 -0.25908342 2.068319 0.54032224 -0.9098332 2.094357 0.3453593 2.2972229 1.580202 -1.4028885 0.3925944 -0.49444425 -1.4430041 0.8121874 -0.3162734 -1.145545 -0.038630128 0.75726175 1.4522247 1.8562634 0.37834358 -0.47611314 0.45447415 -0.27718607 -1.2536726 1.1312385 0.6291434 -0.11926414 0.44721755 -1.6886344 -0.49282253 1.1144289 -1.7298641 -0.5469424 1.1804928 -0.59257704 -2.0644515 -1.3423818 -0.18112044 -0.47319856 2.652505 1.0195047 0.82226044 0.9203047 -0.25589466 0.051087268 -0.68160015 -1.172949 -0.801752 0.97860235 -1.9683359 0.13366823 -0.27689922 -0.3318063 0.5410918 -1.0072688 1.4523156 -0.5716723 -1.452557 -4.325807e-05 0.24796315 0.3973439 0.40221578 -2.6060424 0.13834545 1.3980533 0.6743429 -1.2373133 -0.44565493 -0.17333765 -1.0072207 1.2700468 1.7935218 -0.78349084 -1.5396715 0.8754316 -0.16936573 0.7866924 0.470985 -0.42483687 0.33325252 -1.1168953 0.9643241 -0.11110036 0.22925875 0.41948536 -0.6496975 -0.6596087	Trimethyltin is an organotin compound that consists of stannane in which three of the four hydrogens are substituted by methyl groups. It has a role as a neurotoxin. It derives from a hydride of a stannane.
86289651	6.9485884 12.549156 6.217801 -13.021144 3.3107114 -10.50227 -6.814947 11.2258835 -8.34994 9.21586 15.217653 -12.1991005 4.665588 -4.458438 -1.8936877 -9.026305 0.603385 12.627166 -18.70383 -0.029540911 -9.824754 -5.914216 -1.2153612 -21.876259 -7.7968946 12.34867 0.62193084 18.867783 -12.214766 -11.702374 0.7750392 -10.432411 -4.3344846 10.630226 17.708971 10.605363 -6.406162 25.026825 -3.1344566 10.614828 -4.098368 -16.33953 -3.1045244 -8.085995 -19.344488 2.0413902 -1.4722569 6.137438 -3.482234 10.044937 17.39426 6.115652 13.303134 10.246515 9.941753 -15.082608 1.3321193 -3.050913 -2.3564098 -7.2538505 -1.5573406 -18.923344 1.8566321 23.375942 9.524092 2.4371402 1.3480959 -4.603926 11.654856 -5.190715 1.0526413 -0.47239023 -11.248325 9.980836 -4.707701 3.2412372 -6.9728074 13.12055 4.623974 4.9702964 -11.873485 -3.062725 0.9367952 12.392267 2.5011287 -0.62645125 8.0628195 8.060526 23.572971 -12.016365 4.3860292 10.777991 12.714955 -3.3869781 -3.5343902 -2.2510157 6.608828 -1.53145 11.753476 10.996944 10.966859 9.253732 -10.212239 -2.550672 -17.697227 7.592723 4.2602615 -2.3601267 8.028336 18.21414 -10.057833 5.9511833 -17.901142 -2.2971957 3.8816254 2.727296 -6.8123837 5.5457606 12.744958 15.831172 24.68569 4.408737 -10.996593 -1.0317013 10.419982 -32.905663 17.757156 23.388239 1.3828974 16.691746 21.603617 -12.4125185 -8.766361 9.531543 15.6889925 -4.400404 8.911402 5.447088 26.339285 3.8812666 -10.938105 1.0584675 0.3131652 9.511489 21.37056 -29.454105 -6.025019 23.142181 -18.187181 2.2828493 5.4683175 2.0129533 -16.483603 2.8817327 -7.573047 7.615188 11.304518 21.554867 29.768072 -3.675347 -21.986912 5.8165817 -11.661353 -13.522831 15.836242 -1.0240889 11.538228 17.869736 -13.641062 14.94902 10.685906 17.6883 -2.1471834 1.5458131 -4.714041 -2.4964502 27.39059 9.314965 -17.960207 -21.904848 2.2585921 4.2511783 -8.71618 1.433699 12.53285 7.950298 -3.381033 1.2529603 9.983174 14.905955 4.0934067 27.523577 -3.4006355 -1.781674 -1.9428446 3.1280475 5.056772 11.689119 7.819431 4.5100617 -15.020347 -1.320613 7.787915 8.089533 4.893958 -10.740926 1.4146194 -0.063745186 2.2519295 4.2669907 -9.989666 -1.6900743 8.6993265 -17.779419 -0.6949532 -2.632406 -9.369128 -4.0887647 20.343704 -5.486278 -7.003545 13.111072 -11.307757 9.896946 -33.593773 3.4661014 -11.053482 -0.013300978 -11.222282 11.726008 3.0607486 6.2319818 -8.782709 -10.583286 3.8723168 1.1739508 24.434038 -2.371591 -9.69598 -0.9840355 -0.2927692 -2.8480027 6.2370806 -7.148456 6.6554265 5.440028 1.8756711 -2.6123676 -6.8240027 17.26714 12.168485 -1.6073413 -0.66365916 1.7891824 4.7161717 -5.2906065 12.400161 -16.682522 -11.363578 -7.67427 5.9739513 -10.112695 -1.0805149 -9.264962 13.461486 -0.58679795 1.8335025 -9.167561 14.733802 -7.1259437 -9.8198805 -4.5747395 4.9606113 2.0258546 4.963047 23.575699 -5.9148383 -10.806721 13.175775 -6.256407 -7.0075083 -1.0590591 -9.7588 -4.1237936 17.608646 7.853557 3.6463015 -7.233376 12.468304 10.193374 15.912321 4.8601723 11.701987 -3.2010891 9.966606 -11.360076 6.246449 0.99787396 6.500923 9.875039	1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 34:2 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine.
6951336	3.1341023 2.6754944 -1.0420545 -1.8035892 -1.7203364 -1.5755956 -2.9035256 -0.12445162 -1.6954708 2.0467024 1.7301477 -1.835129 -0.5988195 -0.6644349 -1.3028797 0.34995526 3.4646542 -0.11718641 0.13144423 2.782755 -1.7601274 -0.03437206 -3.6585953 -2.1704028 -1.6264565 0.7980615 0.5642309 3.1838593 -0.51023185 -0.5218784 0.78767645 1.2937689 0.71199715 2.390833 3.1568828 -2.0021706 -0.6328902 0.86477375 0.24004857 0.7613645 -3.4404685 1.2275428 2.4104571 1.190599 0.6349228 -0.26549885 0.2609091 -1.6008868 -2.0682065 0.76446706 1.5397995 -1.4716996 -0.3116409 -0.22955385 0.6904979 2.4909627 0.6085305 1.6084214 -2.3512456 0.2971866 1.3313344 -0.40596995 -1.0444175 2.555527 -1.2214559 0.80855185 -0.23982911 1.3283461 0.2741461 0.18183644 0.08153821 2.8292491 -2.617487 -1.6868341 -0.057728305 -2.5712283 -1.3328748 2.1231258 2.2131047 2.352448 -2.6085052 -1.9536725 -1.7147397 3.4978387 2.353428 -3.2456064 0.30133998 -0.7812052 4.1478233 -1.5867882 -0.13404807 -0.12983754 -2.1514761 2.7852743 -2.4849236 1.1551163 -1.7070807 -2.2060845 -1.4410337 -0.4978801 3.1890383 -3.83605 -3.6800601 -0.6867783 2.7140603 0.17934497 -2.2360463 -2.322843 -2.8328257 3.4518545 -0.36162677 0.606421 1.2727847 1.5447215 3.5511513 -4.3584614 1.3004243 0.713203 1.9691718 2.1924164 -0.39597556 -0.07312822 -1.2285783 -0.8509759 1.826352 -3.1186697 4.598063 0.7678707 -0.44295043 1.5994682 2.0180366 0.60757536 -4.5065427 3.8849244 4.028661 0.8790126 2.2775657 1.1305305 3.0972629 2.103415 -0.51148295 -1.4483727 1.0967165 2.1449711 0.30663893 -1.5449786 -1.8130022 4.1404595 -1.4526001 1.5471689 -1.3310388 1.3168279 0.030136138 -1.146318 0.41675645 -1.2300453 2.9241657 0.5967618 1.4547869 -1.4092013 -3.9341402 -0.92623675 -2.9237492 -0.8720112 -2.3065615 -3.129888 4.4604144 1.5627836 -1.3186398 -1.3132813 -2.8822045 -0.91876763 2.2379844 -0.17863771 -0.08066653 -0.9115569 -1.4632798 3.3801093 -1.347443 0.3734324 0.5548994 0.63990766 -1.9889781 0.14231706 1.7880026 -1.424659 -0.011809716 -0.35416773 0.15759821 1.1439941 3.5984674 1.7710049 2.0783942 -0.7477849 -2.3402593 1.4097738 2.0639274 -0.2853584 1.1926205 1.3904257 0.82720184 -1.0811943 1.2463067 2.818393 0.43512255 0.7993886 1.0730348 2.2816782 -1.4283687 4.082835 0.64739937 0.05908102 -0.32024917 -0.39079434 2.9718165 1.2777908 -0.5879398 -3.3715742 -1.5067799 1.2307078 3.5224826 -1.4548254 -1.6688122 -0.7192931 -1.0671594 -1.2372364 -0.16377044 -1.8592476 -1.9756018 1.460941 -2.3446233 -0.6909483 0.21915132 -0.545868 1.0584583 3.2532423 0.6831408 0.7385725 0.46907532 -0.34427774 0.34376457 -1.7118661 -2.697813 1.0336249 -3.1190991 -2.1696224 1.3581716 2.5676076 -1.2619958 -0.6502664 2.4338424 0.98993 0.6245534 1.5367053 -0.5486604 3.237266 2.8049495 -4.0750957 1.7613854 -1.379748 -3.1545532 -0.45859882 -1.552439 -0.8498856 -3.0030587 -1.1980603 -0.41310987 0.95320284 3.1216035 0.93828326 -1.4128299 0.17393684 0.54176116 2.126743 2.405437 -2.9229813 -1.1717328 -1.8048561 -3.2767868 -1.4939493 -3.380347 -2.3468988 -1.4640635 -1.0774534 -0.17320673 -3.9642696 -1.6061667 -0.7210279 1.7177197 -0.6295861 1.7340258 -2.4079626 2.666492 0.7077043 -0.3297619 -3.6029406 1.24614 -1.2101723 0.6562579 2.5157197	(R)-nipecotamide(1+) is the cation resulting from the protonation of the piperidine nitrogen of (R)-nipecotamide. It is a conjugate acid of a (R)-nipecotamide.
13878	0.37833267 5.022768 -2.2165205 -2.8766584 2.1775432 -0.14197537 -5.678343 1.9682767 -1.0821673 2.4801753 5.1865597 -4.571547 0.23922001 4.2063546 0.7276355 -2.8936255 0.42852265 -0.5225931 -7.711513 1.5873398 -2.7378187 -2.133147 -1.5446004 -2.1478596 -3.2103763 0.97151124 -0.62951505 2.627869 0.1708334 -2.3607366 1.2596928 0.6047212 1.55265 6.0318727 3.2131383 3.3362603 0.2042064 1.704349 3.0797796 -2.9696271 -0.011345662 -0.2917515 -2.42872 -1.6687189 -2.853552 -0.9476885 2.9992654 -2.0658977 0.8330821 3.517076 1.8952785 0.8343483 3.2907243 2.766743 1.865583 0.9814297 -0.56157744 -1.3544098 -3.5528452 -1.8247018 1.0090128 -0.8259541 2.3969054 2.0537093 -1.2882966 -1.6836938 1.1123132 2.5440297 -2.0976384 2.6701825 0.5659274 -0.36065283 -5.2005944 -1.3563951 -1.5752084 2.258298 -0.9831573 2.7889452 3.738445 3.0649838 -1.1389408 -2.3478694 0.9675616 1.8417834 -1.0376858 0.43321306 -0.99359894 1.1368616 3.554434 -2.3595507 -2.1558127 -2.2893765 0.39016494 0.26346081 0.18410164 1.514938 -0.70885384 0.3953009 -0.19513282 1.9069245 0.7137375 -1.4912652 -3.3173125 0.084276475 0.67748773 -0.22714758 1.1235448 1.2222328 -0.2867792 2.4020584 -4.3390403 -1.9771926 -3.6761613 -3.3449397 4.7321277 -2.077877 2.0665948 3.0973473 1.2576311 4.281441 3.793602 -2.7670717 -4.6751895 -0.7414061 4.704681 -1.3512037 7.950796 1.5719401 -1.6191745 3.4664629 3.0666926 -0.46687424 -5.621105 3.5862308 5.151773 0.495145 -0.37369505 -0.3290565 5.008285 3.2451417 -0.90677834 -3.321902 -1.5663188 3.2859976 1.3602502 -2.6901538 -3.7344909 4.3667707 -6.7023416 -0.030409876 3.4001613 0.29189458 -5.7555013 0.58877933 -1.3243282 -1.1150999 3.77735 1.1646549 0.78590834 -4.3179407 0.0663376 -2.083865 -5.4553785 -1.9268299 2.9172423 -3.0275993 5.0082974 3.0679114 -0.34528172 -0.3141357 -0.3859499 -2.4572654 3.9828928 -1.6897192 1.5319519 -1.1699352 1.8657162 -0.5666413 0.27471584 -0.5157262 0.5395806 -0.90807325 1.1609825 -0.8031309 3.934025 0.62855786 -0.8281927 1.7826555 1.0208211 -0.9213848 5.1061378 -0.15043823 -2.5263948 -1.0530825 -1.0458752 -0.4994116 -2.1980002 -2.5965495 1.212161 -1.8565383 2.6491597 -3.9624574 1.3728338 2.4152775 -0.7407067 1.8344481 -0.95039284 -0.5188619 4.853175 -0.11018564 -2.7931383 5.186858 4.530552 4.33772 2.238071 3.9746213 0.62900984 2.2898788 -2.9547405 0.24443391 1.3840754 -9.357662 -3.3618436 0.75262046 -4.2471046 -0.041829802 2.962182 -6.8171406 2.4177108 -1.3040102 -2.0093393 2.3825452 0.1755761 -2.7552342 0.15638652 3.2698786 3.421749 -0.5058774 2.9844837 1.4907312 1.1409688 -3.6400125 -0.29847762 -0.16115448 -0.8506723 0.31409466 3.2457554 0.26694357 0.33764166 0.57855874 1.8178575 0.74557424 3.8370209 1.1186206 -1.8269268 -0.23865652 2.426055 -2.4488084 0.9189303 -3.597593 0.09825754 -0.3800947 -4.139857 3.8475635 -1.2874445 0.73390764 -1.1414292 2.1175303 2.3944216 2.8179672 -0.04043618 0.6810505 2.3966277 1.6842775 6.010952 -3.9740493 3.6718323 -0.111516565 1.0537173 0.27965507 -0.881328 -2.7437246 2.11546 2.653683 1.9888157 0.02557261 1.6112626 -0.83166367 -0.080299914 -4.047485 0.91402006 0.00056536496 1.3839301 -2.9890177 0.9640833 -2.2746708 0.901627 3.438141 -3.022797 -0.8028897	Deisopropylatrazine is a diamino-1,3,5-triazine that is N-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a bacterial xenobiotic metabolite and a marine xenobiotic metabolite. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine.
71464481	-0.39519647 2.0120988 0.31042272 -3.7172267 0.98631364 -6.2926702 -0.97562385 1.8306756 -2.3704107 1.5941911 3.3714747 -4.831549 0.50324845 1.8801575 -0.552743 -3.5887158 -0.4259552 0.055891324 -8.4656105 2.5418315 -2.9630947 -5.609859 -0.6647284 -3.977901 -2.4592543 2.9666398 0.68141526 6.4511275 -2.1472797 -7.097518 -1.9127445 -5.178308 -0.7169268 3.5109534 3.097995 4.3523445 -1.5266472 8.344719 1.5948819 6.8220363 -3.8934035 -0.9487287 -1.4611903 -1.4188713 -8.084225 1.3486745 1.6357876 0.042589933 -0.829425 1.9056215 5.0073843 0.23376112 4.4734616 1.4538401 5.005489 -1.6433711 2.08798 -0.51148945 -1.5105982 -2.6027207 1.0123539 -5.0551844 2.8356345 4.2061763 -2.249579 2.3431067 2.6880069 0.28820622 3.5858212 -2.5480392 1.1934638 4.349501 -4.975729 1.9418497 -1.6122403 -0.3133892 -5.568407 1.083297 1.0199362 4.64335 -2.612557 -2.6540577 -2.1996129 3.0385897 2.2373884 -1.8969803 0.79187626 3.8442168 3.7021224 -0.4068402 -2.5016227 1.7768122 2.4720826 1.5479932 -1.9713323 2.0200527 3.0751827 -0.14646684 0.27662843 0.18650061 2.2218049 -0.6990966 -1.8805367 -2.6355443 -6.7579007 0.11941878 -2.1024356 -4.0008287 1.9047157 5.635124 -4.182188 -1.0211928 -6.653949 -0.6871276 1.8536313 4.1064568 1.3002689 2.9301157 1.2168999 2.7338552 5.220713 -1.4228249 -2.3794374 -1.00722 0.50606024 -9.959174 7.4105945 8.830781 -0.70672846 3.6584966 5.073289 -2.3553693 -3.996852 1.838181 3.5408452 1.5314258 0.58168775 0.34683582 10.796163 1.4657758 -3.4668567 0.7948674 0.0004180912 3.4987018 7.8345113 -7.9978743 -0.014919475 4.441889 -3.5276613 0.95475817 1.902406 -0.55664676 -9.386441 0.61662424 -1.3424554 2.6410756 3.8572385 4.905105 8.960339 -1.5274364 -7.2446613 4.3833556 -1.9655818 -5.2976303 2.5048451 -4.5242047 4.3504953 5.862888 -2.4969838 4.1547422 3.6971426 5.654948 1.6028817 4.2138133 0.27631247 0.15659556 10.4556 3.8377728 -4.6037726 -6.3710885 4.1164145 -0.5109313 -4.7509546 -2.19415 4.199948 1.5741874 -7.3245482 3.259282 1.0605738 4.3711524 8.062614 8.950264 1.2171357 -2.3334742 -1.6375399 -0.2733207 2.8751614 4.695994 1.8405447 -0.6508768 -5.190577 -0.704322 1.7137368 2.3041248 1.6151993 -0.47306597 2.5005295 0.48063523 3.6207163 3.2411494 -1.5297582 0.5118244 -0.09237345 -2.496983 1.1514311 0.43407091 -3.854148 -0.8363086 5.829707 -0.15585698 -0.69929504 4.8023705 -4.2181826 3.0545495 -7.733526 -0.9511294 -2.1577241 3.1179898 -2.3984833 1.4217454 4.7439365 3.1165395 -4.086155 -5.1179543 4.039832 1.8051414 6.4799976 -0.9844378 -4.173448 -0.4773993 0.1694244 1.7380192 0.328617 -1.2718247 2.2272038 -2.5063543 -0.7090553 1.5714624 -2.4518738 0.5617014 4.003287 3.6602993 -1.7184645 0.4306494 -0.08963384 -0.05679018 5.42503 -1.5053087 -1.1553591 -3.0692697 3.5633254 -5.4389606 0.6239559 -2.5844407 3.6356585 2.4205933 1.1905196 -2.5772169 4.025696 -2.4943357 -3.6628468 0.79105103 6.005241 5.851697 3.9254563 3.2059543 -0.7826426 -2.1062198 -1.3565843 -4.189639 -3.4883819 0.41358346 -0.20307228 -0.2333443 3.1393852 1.2248966 3.0818188 -2.507065 2.3068926 -1.4579929 8.705579 1.9985114 4.306762 -3.530465 1.1984619 -7.3458586 -1.3244808 3.0203662 4.966141 3.8877025	O-succinylcarnitine is an O-acylcarnitine having succinyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a hemisuccinate. It derives from a carnitine.
11957703	1.6297818 5.93861 -2.1020596 -3.4736257 -0.86905146 -4.23567 -7.989229 3.0873418 -4.891746 4.39095 6.586296 -5.1249604 1.2087824 10.131395 4.8103023 1.4826887 7.9923983 1.0551257 -6.061017 5.2146654 -4.8408175 -0.12373519 -3.1976364 -7.8269663 0.6703538 -0.39694297 -0.19935639 10.301051 -2.8529997 -1.6692228 -0.48793647 -1.3809645 2.0036602 4.3678575 1.7264664 1.4696763 2.7697158 3.8790083 -2.0304983 -1.9254353 -4.390576 -1.0086571 4.702226 -2.8238192 0.95650434 -3.4527793 6.5510025 -5.476752 -0.12071407 3.868136 5.2951236 -1.2851473 3.5640016 1.5684165 -3.1704822 2.4145324 -5.900948 -1.0526866 -3.4999151 -0.41232142 -1.246953 -1.4725971 -3.2368028 5.7309513 0.9472182 -0.6377492 -1.7108382 -0.55783004 0.057591826 2.3087282 1.9637063 2.1594996 -0.4801074 0.31767124 -0.59118205 -3.4040048 -5.0181856 10.162423 8.406008 6.794391 0.9256094 -3.36457 1.1373764 2.7913716 0.11213727 -4.210802 0.6136214 -3.814608 11.476452 -4.0415344 -0.997923 -4.608237 -1.6112884 1.0301349 -0.8659697 2.4396145 -2.7719562 -0.5922675 -5.755324 0.6463495 1.1387974 -7.3635645 -7.620538 -1.8550209 3.758724 2.10218 -1.4551114 -5.02364 1.5292108 1.0737395 -2.150843 -3.4077826 -3.2916737 -1.7833596 6.809229 -6.517487 0.3668973 -0.38334572 2.6453257 6.901476 1.9825463 0.8471056 -4.339709 -0.19483171 8.692837 -8.233676 4.4200554 4.624971 -1.5869802 1.8292123 2.4824681 -1.4270622 -10.477695 1.5853143 8.311661 4.518484 -1.1084598 -3.2355318 3.073988 5.3149915 -4.6038485 -0.64161277 1.4817067 4.6527133 7.874686 -5.4739976 -3.004401 3.1782963 -7.459085 3.7532501 5.882765 -4.049685 -11.373626 2.5826325 -1.3187876 0.7767623 3.2548993 2.287506 1.7344102 -6.93166 -3.1919644 0.052325383 -4.9821568 -3.6914117 1.9767002 -2.4234238 9.358676 4.1105227 -1.4918704 -3.9211173 -3.468775 -1.3910642 5.2349787 -2.810116 2.0910044 -2.3858778 2.1847773 1.3683337 -5.218032 3.502528 6.2917595 -0.31065342 -6.1213665 -1.9421471 6.0834403 -2.1034436 -5.9765906 1.463723 -2.6089067 2.3464103 7.4011083 -1.4661313 0.81882536 -1.366958 -6.876482 0.39982733 4.662541 -2.124962 0.66887367 1.1135025 4.147777 -7.7076387 3.7618663 2.224882 0.33814824 -0.37041184 0.18663476 -3.4497705 3.3727393 3.5750287 -0.54211634 5.893718 0.5493189 -1.366663 5.0361414 -0.6066178 -0.35776877 -0.7981962 -1.1135892 -2.613513 5.449228 -6.3072867 -4.5879393 -2.5752892 -8.411609 -1.4943894 4.1291523 -3.1412356 -0.23530965 -2.9267535 3.2524843 4.8140345 5.337168 -2.0515788 -1.7784963 0.70072865 -2.1098447 1.4138898 -0.32682732 -3.4350524 0.22061257 -7.2741284 -4.322185 -0.52564603 -2.3600714 -1.5156072 2.123489 0.52548814 -3.6701548 2.5629075 3.0365698 8.777811 4.9449115 -0.4497409 -2.6279182 -0.15680966 4.711189 -7.4184065 -0.16997662 -5.8531046 -2.114406 -2.2996206 -5.9642315 0.29036045 -9.815745 -1.7171621 -1.1574577 0.3940748 1.8801787 6.1750736 0.10753274 -3.1655333 -0.1693303 9.943706 8.320127 -5.784794 2.6147099 5.613882 -1.8325868 -3.227607 -11.983184 -6.740772 -7.242567 4.6536913 4.0991187 -5.8563395 1.8351922 -2.2994988 6.301059 1.3238989 0.13234186 0.5824957 8.291929 -0.1003039 2.275425 -4.6716123 3.2606544 -2.2507575 0.19382387 4.7545943	N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide is a hydrobromide salt prepared from N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has a role as a dopamine agonist and a prodrug. It contains a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
19523	-5.5443935 4.018166 -6.761297 -2.7109294 1.4503622 -14.140479 -8.711241 2.635606 -4.020836 6.165082 10.820083 -11.776427 -1.1527728 8.146127 10.430794 -3.1173565 4.2516866 -2.6675997 -18.04606 7.117191 -9.41152 -5.4114094 2.1145768 -6.658361 2.3078134 -3.9503984 -0.1240564 8.168536 -7.9310217 -7.9280934 -5.332493 -0.23767996 2.5240583 7.9022694 -2.4142404 8.682952 -0.48196065 5.3783317 1.8125532 -0.19697422 -3.7359722 2.8092418 0.24003968 -1.7433913 -3.377645 -1.6691372 12.480951 -7.1949906 -4.190538 11.006827 7.679327 3.546464 6.879365 6.148294 -0.2041257 3.7535818 -10.857729 -0.22298053 -7.0464196 -3.1834886 5.1119437 -1.3596778 0.6611588 -0.6351453 -7.3264685 3.5574546 2.6480482 3.8613374 -1.5567188 5.31342 6.065622 -1.2344396 -4.592289 1.399569 -5.3554697 -5.3617043 -9.842867 9.462865 13.785146 14.32416 3.163014 -8.143355 -3.145106 5.540991 -1.8070477 -2.8177788 -3.1957483 -0.5082403 10.889955 -1.5331025 -0.8213077 -7.66455 -6.2967196 4.1006465 2.664836 3.1269865 8.3062525 -4.5966496 -8.007546 3.352976 -6.9902477 -3.2092693 -11.395025 -0.26350787 6.57462 -1.5957029 -2.6328266 -6.840849 3.7007606 1.7551484 -14.907383 -0.41040242 -3.3811107 -4.241538 7.728031 -3.8754773 4.7174087 3.3766482 -1.5721004 13.985281 5.6323156 -2.9609149 -7.047163 -8.957118 13.074218 -4.421947 9.782369 6.3203583 -1.6912879 5.11722 5.8085465 -0.40538058 -8.251806 5.829895 6.566011 0.66994864 -0.729794 -12.061539 4.500081 9.3081 -7.8628983 -4.0031776 -0.877799 2.687181 17.521515 -6.001878 -7.1409693 4.3270855 -8.652645 -0.872428 13.981552 -10.101999 -10.00908 -0.48206133 -2.082826 0.6732433 6.860105 -0.7641177 2.270299 -6.3426175 -2.6362557 -1.0497049 -9.215072 1.1009187 9.598766 -5.0985427 13.500687 3.9396636 -6.7934427 -8.150973 3.3687465 1.1007736 10.181871 -1.5454136 3.3306048 -0.2698763 11.910542 5.7991447 -8.437376 -1.3652654 6.7612214 4.222389 -7.5839825 -1.4603103 5.243986 3.517163 -8.327702 5.3344917 -0.43824157 0.44710457 11.958079 1.4321138 4.4929614 0.8434516 -8.194241 -4.4251666 7.268962 0.09297652 -2.058896 -5.089785 -1.2317595 -18.360155 6.5386105 6.6227603 1.261287 4.1781745 0.85251766 -1.6237699 9.67489 7.795733 -6.3797693 11.896019 0.4537515 4.155959 7.5608406 2.995665 -1.6778014 3.2290807 -4.231512 -4.9811287 -1.394675 -10.101415 -9.181833 -1.878602 -6.5051436 -1.6566433 10.200637 -1.2277225 4.932988 -3.4988637 2.729946 15.073496 0.9144294 -0.8979159 -4.0799875 2.511344 -2.502294 0.35402128 -1.9516376 -3.4397757 2.1998522 -7.9905214 -4.1349206 1.1523286 -2.825306 -1.8583945 10.045589 -4.021231 -4.4651337 3.952361 0.5120525 10.113936 7.6866374 -0.22345796 -10.07724 -0.32395908 4.4860215 -5.9245787 2.8586292 -6.6471767 1.8133974 -7.8806996 -3.482014 5.4576364 -9.384488 -2.5588667 -1.8977313 5.9803634 0.949172 7.850847 3.0077338 -4.657993 1.2003763 18.015366 14.612565 -6.204305 4.604613 6.2818575 6.503164 -1.8379297 -13.603185 -10.142693 -4.973191 10.321851 14.171901 -9.820818 10.610639 -1.5464768 10.203983 0.8009282 6.9808984 -4.244629 11.332837 -4.1897526 1.2529409 -6.2237763 1.1290411 2.8214903 7.255797 4.735997	5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid is a naphthalenesulfonic acid that is 3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid carrying additional phenyldiazenyl, hydroxy and acetamido substituents at position 3, 4, and 5 respectively. The disodium salt is the biological stain 'azophloxine'. It is a member of azobenzenes, a naphthalenesulfonic acid, a member of naphthols and a member of acetamides. It is a conjugate acid of a 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.
71486	-0.45550013 0.28110892 0.4203024 -3.0103152 -5.312902 -2.0436373 -3.604293 2.2539442 -2.3369207 4.1307344 8.521833 -3.636334 3.252535 5.7028317 3.4679055 -1.2916001 8.923518 -0.75103635 -11.670026 3.4645307 -3.857322 -4.9279118 1.2145305 -8.756441 -5.536579 -2.915455 2.9150488 12.599645 -5.39643 -4.912765 1.7627692 -1.4328413 2.4692066 10.1040745 2.4722328 7.6320767 4.205003 4.58918 -1.784143 2.5013013 -2.566756 3.4574637 -1.3260263 -7.318079 0.43271574 -3.0671782 9.154864 -5.0439973 0.6238192 6.9795723 7.8179574 0.28650808 4.882296 0.9505904 3.9141145 5.447444 1.1726398 -1.5812671 -1.1243211 -2.7154822 0.75855994 -4.341574 2.427749 8.232792 -0.049319707 -1.4330472 4.2447677 -1.197101 1.4901913 3.8548927 0.27762964 6.4098434 -7.1778626 6.227803 -1.7856338 1.1614732 -8.244584 3.4357896 7.871064 6.6087937 -2.6679533 0.53202033 1.2151083 3.954587 2.067349 -5.6661515 1.9556602 0.5531682 10.784889 -1.1975148 -4.501064 -4.9952674 2.2093523 6.187949 1.4446383 5.3268986 4.704287 3.244823 0.77920437 2.5258036 3.1728928 -3.434012 -1.4366741 -2.6167524 -1.4358448 0.28404287 -5.8250475 -1.8748032 3.2463894 7.5220227 -5.324285 -7.425369 -9.644173 -3.692971 0.9005594 -0.39156374 1.0340222 2.9155977 -1.0107493 4.269619 0.015675321 -1.0203055 0.37063098 -2.6580398 1.8715144 -9.249745 8.322449 6.4851685 -1.9306312 8.741858 5.1411114 -3.0688736 -9.21498 3.8214636 3.1994565 1.4306123 -4.35865 2.1117303 7.018461 3.7982178 -9.66055 -4.399879 -1.5299379 2.9840791 9.956315 -14.893593 -2.9922314 3.4983358 -7.2464356 3.632778 2.1498506 -4.9276586 -11.921396 6.0919366 -0.046138406 2.1024656 0.97391915 2.6508842 4.3889904 -5.3074474 -3.3129914 1.4759663 -5.333221 -5.9226165 0.8146677 0.81394684 8.930902 10.52091 -4.373136 -3.5427258 2.7257776 5.6700416 3.3146806 0.5956275 1.9190832 -4.0042367 8.425837 8.062358 -7.3731127 -1.6582346 7.1232457 -3.5633469 -4.1748486 1.5015806 1.8695154 -1.2057229 -5.9555783 4.1264253 -0.46865588 2.3359547 3.000521 0.9155976 1.6760484 -2.811929 3.484174 1.8954952 1.8101758 -3.1383429 1.5898393 1.1571426 -1.242959 -3.9196362 3.6977887 2.7157595 -3.7538087 -0.2626647 -2.243799 -0.10574359 4.5622864 2.5519261 2.8804867 3.9381828 -0.0620666 1.2191694 3.1433718 4.9066544 -4.330287 5.7651405 3.483296 2.6868134 4.2916927 -4.19727 -4.800008 -0.65633124 -10.311133 -2.2990718 5.18535 1.133936 1.191945 0.23948246 4.4205613 10.410889 -1.4687753 -3.6005962 0.75661707 2.49375 0.22705509 0.37440062 -0.10027981 -2.4088888 2.2884572 3.2891245 3.6007705 -3.8787155 1.3690325 0.37018436 1.376556 0.48244697 -5.1981125 2.3545299 1.24102 9.824905 6.733111 0.86843795 -7.489676 -1.5581383 1.0536172 -4.0567794 2.593206 -0.07050688 0.7762996 0.807668 -3.8353915 -4.1043544 -3.718161 1.2088131 1.2202462 0.9787452 4.693624 1.5127283 2.6309395 -5.174773 0.8283315 6.42246 9.731853 -7.9341755 -2.6224136 3.3377259 0.19974674 -0.4560622 -12.185755 -5.005206 -10.057548 3.6824808 6.728299 -1.6969779 1.4671779 -0.8037023 7.2542496 2.0927563 7.474331 2.0092373 10.30476 -6.9915423 -0.6997215 -10.074081 -1.1292899 7.0794296 1.8169451 2.8042927	Dipivefrin hydrochloride is the hydrochloride salt of dipivefrin. It is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension. It has a role as an adrenergic agonist, a sympathomimetic agent and an antiglaucoma drug. It contains a dipivefrin(1+).
72193707	6.3192096 21.955568 4.175429 -8.8357115 6.4290447 -27.199226 -3.5476513 16.997185 4.058172 14.166882 16.926914 -16.128538 0.4463877 7.8476887 5.78409 -9.762816 8.697365 1.1562983 -36.57966 15.355112 -20.105354 -18.754742 -19.076038 -21.040827 -17.610514 9.282872 5.5375624 21.38515 -9.538282 -16.241491 -0.59506893 -1.0551484 4.3068585 18.569565 22.327015 10.413685 3.1179404 22.99197 0.5294949 5.9057245 -12.717032 -1.0349973 -5.637819 -8.594012 -22.63979 0.6555581 6.1584473 1.2691143 -3.3434684 11.631263 22.368057 0.9883123 13.586775 13.553772 19.324772 -7.1127486 1.9594009 -0.3520599 -7.1178293 -14.599418 4.2228527 -14.900037 11.653384 20.687504 -4.671944 -0.33113822 5.9659824 2.140774 7.426606 1.9031615 2.2029452 8.029071 -22.854713 10.791451 -1.8324037 2.467549 -19.654194 11.486605 6.7825513 7.7627244 -10.872636 -10.718042 -0.7703526 12.12207 2.9060173 -3.277363 10.991949 7.5332117 19.571781 -12.886347 -4.0170283 0.28735852 10.087194 4.271968 -6.217026 -1.9401014 14.632918 -3.6836724 6.3422127 5.1402216 12.008328 9.738979 -14.177099 -2.8767934 -3.4547937 -0.23426467 1.4561994 0.0008601546 8.843007 24.174637 -18.930355 -2.3301513 -15.521324 -4.30738 13.744265 -3.684244 -4.168106 4.6299834 14.633968 17.553812 20.82183 -0.36935437 -25.882767 -0.8434714 12.953266 -26.867117 31.124052 18.867653 -5.3112907 22.707478 16.185015 -1.8407589 -19.546427 20.41119 29.585962 -0.9847488 9.325277 0.7974197 32.74928 17.211357 -3.0382075 -4.661732 5.4271398 18.752478 30.951326 -29.235085 -9.888176 30.006466 -26.942957 4.01986 16.839216 -0.52899253 -26.433979 5.2540793 -8.913096 7.0767193 21.578512 24.239311 29.620205 -13.088311 -18.890322 2.6104 -23.294834 -11.911367 11.334977 -11.383303 32.894894 15.79247 -17.301992 -0.13713022 7.5935206 14.363726 12.444313 -5.62379 0.52928126 -6.360044 29.5337 10.809952 -6.1679587 -7.210212 2.616693 -3.5317335 -9.456084 -1.0109092 18.408405 3.807957 -3.6571834 -4.6790957 3.795295 1.2798973 17.623154 15.544765 3.67766 -5.810354 -4.803604 9.525881 5.2040043 -1.6008179 -0.03991285 -1.6809403 -10.696688 -9.930533 13.57561 17.395287 2.5494957 -0.15521152 3.4241636 -4.0190535 12.793809 12.7272 3.1968102 5.797157 2.7121897 -0.47793546 3.5876257 10.519134 -8.548362 6.677598 16.046041 -2.4678507 -4.8238726 -5.0042896 -11.204777 10.97985 -22.46794 -8.403084 -7.8923244 3.01632 -0.52749085 0.9941389 -0.07939266 13.3316145 -9.288675 -6.8812613 -1.3171709 1.8994454 21.357582 -4.324564 -6.1957793 -5.826082 5.141444 -0.98080236 -1.4515475 -5.841795 12.469106 -1.4910098 1.5391275 -9.663442 -5.7512064 2.0122182 17.376087 7.5559955 4.026296 1.9731308 -2.310562 6.7236066 8.1692295 -23.450226 -7.743267 -4.983703 -2.8214538 -12.413097 -5.365262 -3.5856316 6.798511 -3.476413 10.968772 0.5564124 11.216553 -8.574641 -2.7346208 5.1030345 14.23548 -0.5724805 21.15082 10.725783 -5.2966304 -13.895613 1.362037 0.30869758 -1.6026664 -4.9114494 -8.229894 -0.45058185 14.457943 -8.606079 0.4050122 -6.738009 11.973545 -2.782588 17.1811 -4.677935 16.51998 -5.7688537 3.257144 -18.964375 -0.111258045 8.044313 9.29641 9.163886	Trans-2-dodecenedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of trans-2-dodecenedioic acid. It derives from a traumatic acid. It is a conjugate acid of a trans-2-dodecenedioyl-CoA(5-).
11990828	-2.099939 7.4216456 -4.4071417 -5.6586657 2.9400141 -5.092655 -16.253817 1.2297268 -2.944366 -0.22303702 11.461093 -11.836729 -2.5177934 16.124731 4.482485 -1.924811 9.359586 2.7354965 -17.816055 10.190441 -5.6498637 0.27106476 -3.3851817 -11.604992 -2.129198 0.56277204 -1.7948806 15.169306 -4.058458 -5.36938 3.064351 -2.127756 6.787576 10.237024 2.4071937 5.366345 3.6641161 7.320842 0.93743056 -6.0219183 -5.403848 -1.3064935 -0.8619705 -8.341171 0.36241612 -5.4487705 11.864399 -12.632658 2.440791 3.780517 9.392052 -1.6428957 8.52502 4.45027 -2.578426 2.5106711 -4.94574 -3.1138144 -9.761152 -5.725891 0.51398444 -1.9995996 -3.1506255 10.026936 -0.2808485 -0.7580366 0.52846956 1.2344614 -1.2275877 7.374165 2.513684 2.0609398 -3.2848253 -0.97763443 -5.8254647 0.6996714 -3.9735057 14.1194315 15.5452795 14.597813 -1.4645828 -7.257116 -1.717098 5.7436924 0.8968298 -5.072122 -0.42635348 -1.8835744 19.65353 -4.516968 -6.181817 -8.602276 -1.0351753 0.53351384 0.49102843 6.9186544 -1.7283219 0.79078054 -5.6599827 5.6407676 2.9413521 -8.474712 -10.742824 -3.2262375 0.60659075 4.2814565 2.7442677 -7.3364997 0.38399273 7.3382163 -4.8415112 -3.3227506 -6.1780877 -3.299815 13.339992 -6.674841 0.57995486 4.429808 2.9087436 8.969965 7.5070066 -6.6046724 -7.7407556 2.269251 11.400572 -12.672659 14.595124 7.889389 -2.332565 5.4725604 5.9736986 -3.3520777 -16.333305 9.500827 15.202643 6.0080233 -0.23919229 -4.007865 6.172664 9.844201 -5.114961 -2.0571105 1.7347655 3.160666 10.658396 -12.411765 -8.485044 8.141776 -11.643744 2.4042826 10.251045 -3.583758 -12.749861 2.4886942 -2.4845443 2.6434166 7.4231634 2.625188 2.7513113 -7.714984 -5.0671096 -2.5651913 -13.060562 -3.243011 8.626621 -11.269444 16.108135 9.133383 -4.528694 -4.334843 -2.14775 -1.1155504 12.709861 -7.651654 6.546936 -4.848773 3.9761221 0.81523985 -10.283188 -0.37530175 8.01549 2.049545 -3.5351048 -4.7054634 9.548623 -1.2210858 -8.074786 7.890785 -0.7703556 4.041303 12.608781 -3.2287967 0.114118665 -1.8195139 -7.83565 -3.0457842 -0.9013105 -5.4644904 2.4248388 -0.943185 9.390621 -8.6381035 4.374336 1.5018806 0.77010965 3.9925334 -2.3385231 -2.312236 5.3590593 4.8380117 -5.1974735 9.9361 3.8873377 2.5747926 9.622954 2.1566937 -1.277922 3.7421396 -4.6563168 1.4639515 10.905795 -14.61113 -9.896411 -6.609787 -9.320898 -2.4266143 7.9773607 -10.862924 2.8850315 -3.708435 0.46467555 11.955351 2.1187727 -4.050389 -0.70963395 4.5192404 -0.22344816 2.965259 -0.24824497 2.0352094 3.7122684 -12.680887 -6.098125 -0.14792924 -2.0666256 -1.5656339 8.351406 1.3181603 -8.548015 2.787135 4.590335 7.6989536 15.738021 -1.7376138 -9.79503 -0.9074268 6.0102887 -9.481097 3.7466996 -11.913022 -2.5785055 -4.4084325 -7.470934 6.5737705 -7.0649843 -1.6970104 -4.936738 1.8385122 2.937074 6.041544 3.7689414 -6.133665 2.9089274 14.077893 20.272655 -9.457816 1.4185138 6.57104 -3.2531612 -2.105786 -16.10295 -9.893688 -13.194916 7.422712 8.726043 -3.0878172 6.06843 -2.8547635 4.7993627 -4.516203 3.1258965 2.39629 13.592485 -7.9884415 6.470689 -8.224371 -0.46357623 4.426826 0.9573767 6.7122416	Bosutinib hydrate is a hydrate that is the monohydrate form of anhydrous bosutinib. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It contains a bosutinib.
122391301	2.4712734 4.8450847 1.9115386 -9.695239 0.5382179 -7.278505 -3.3502698 6.8287296 -6.691475 5.031459 6.4684954 -9.264808 2.2700133 -5.1674786 -2.8832667 -7.3292284 -0.45743865 4.3245687 -9.660892 0.054100424 -6.5534744 -5.6492677 -1.8389869 -13.259717 -2.8956034 8.200861 3.2688024 8.874401 -6.4452105 -8.726112 -0.51193947 -7.376307 -0.41389757 7.813956 8.063022 5.8147306 -4.8866105 12.715608 -0.6507657 11.101568 -2.5464377 -8.732835 -0.6675514 -2.1596684 -12.640885 1.3210024 -2.9753878 4.175445 -3.2568252 6.999942 8.125393 4.133983 6.3800516 7.3833594 5.4433966 -6.141122 2.5317554 -1.6141915 0.02558373 -3.7224443 -0.37773755 -9.097794 2.196594 10.512268 2.5884976 2.92327 2.126549 -0.0663428 3.9438024 -2.9070637 1.9248188 0.861583 -7.7297606 3.4838257 -4.240839 0.056224726 -2.5714555 3.9117463 1.8797334 3.80831 -8.347894 -4.295242 -1.8939266 8.504155 4.041963 -1.239469 1.4528093 4.7748623 10.082839 -4.523212 1.3790108 6.861922 4.5446854 0.8576561 -1.3258642 -0.7977185 1.7707852 -1.0012194 2.005256 6.181484 5.20521 4.1997094 -6.575368 -2.380232 -7.7752566 3.4636605 0.90703535 -0.2795015 3.4453292 9.624528 -6.2577186 3.4018443 -9.779216 -0.68959856 1.6010374 -1.0277402 0.06726149 4.7311015 6.1708503 10.4522 12.022022 1.4198639 -4.684439 -0.7195566 4.773999 -15.427799 9.785711 13.754444 0.4199947 6.928965 14.089884 -6.508143 -5.4263244 6.0884404 7.5834184 -3.393274 2.8526266 1.6260202 16.509104 0.14198859 -4.9981275 -0.37028554 1.883446 7.5711956 11.698682 -16.07654 -4.505632 10.758438 -9.565441 0.6702091 1.893347 -0.23621249 -8.459264 2.2070222 -3.9428153 1.9516082 7.469402 9.388626 15.416894 -2.3003776 -14.045713 3.24777 -4.9898744 -9.194625 7.8644166 -3.117126 7.2190113 10.114702 -7.107066 6.5349455 1.842171 8.9338875 -0.55895716 2.2923427 -1.2540294 -2.4529011 14.479058 7.464017 -12.476133 -15.138819 4.5530944 0.907372 -5.835593 2.9267566 8.0624275 4.506898 -4.2292657 1.0880805 5.761366 10.283083 5.8537884 14.521342 -1.5763563 -2.4338074 -3.1317043 2.6028633 3.3762538 7.643177 5.4360814 0.79658806 -8.182439 -1.8612553 3.659237 5.0418577 0.15483445 -8.006301 3.131779 1.824051 2.5430474 2.481168 -4.0776434 0.4435375 4.9246116 -9.243552 3.7224948 -1.21273 -8.529366 -3.779122 8.393856 -2.2075193 -2.0925536 7.5092816 -7.725179 5.2495294 -19.488718 3.1302447 -4.912482 -0.19833922 -8.844501 7.5050097 0.24699995 1.801748 -8.196778 -5.6096315 2.4504495 2.3718143 12.690917 -1.5671829 -3.4880643 0.17447186 0.9849789 -1.4204787 1.2417791 -2.5674138 2.569801 0.7778398 2.2161763 -0.77127635 -4.959713 8.924753 9.435042 -0.17850336 -2.394315 4.283377 0.6054618 -1.8256265 10.004889 -7.394078 -5.0428395 -6.412988 3.0623312 -8.0633955 -1.4691659 -2.994768 5.336417 1.456429 2.1458561 -2.9614244 10.107736 -4.5629654 -6.6535244 -2.255976 4.24942 5.297889 1.8903615 9.125545 -2.5265424 -2.1765609 4.435117 -5.0255327 -7.2795687 0.73653424 -3.1103098 -2.584819 9.605043 4.0043397 1.6604978 -1.5577269 6.9929414 4.133976 12.23437 1.7214627 6.107762 -1.1289649 2.51309 -7.487616 6.0339007 0.7270075 5.4548607 5.504256	N-oleoyl-L-glutaminate is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-glutamine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-glutamine(1-). It is a conjugate base of a N-oleoyl-L-glutamine.
50993751	-2.3734832 3.2101822 -2.6321783 -3.9374604 1.2100263 -7.437898 -6.253169 3.6766453 -2.017177 1.4322256 4.972695 -8.3047695 2.0369146 11.328154 5.4427304 -1.2402964 4.5230618 1.9073342 -9.5283575 3.7978222 -2.724797 -5.7678037 -2.2144468 -7.0678554 1.7068324 -0.8803955 -1.1980278 7.78914 -3.0870702 -2.215724 0.039529905 -2.5801482 3.6238174 2.892418 -0.26831788 4.1913905 1.2364868 1.6533011 0.09746099 -2.0289187 -2.9429948 1.0355555 3.0149353 -5.3355308 0.088069454 -3.4559112 8.229039 -3.8291204 0.19519787 5.719292 6.846767 0.032537386 2.6572545 4.1940312 -2.9662528 1.2458535 -5.756684 -4.908301 -2.4218524 -0.20729387 -3.7190804 -2.8629487 -2.8702533 1.6426642 0.6987304 0.5978687 0.60063493 0.8542484 -2.7566764 5.063013 2.784871 0.46665776 0.46127346 0.9505558 -2.290437 -3.8986635 -5.9044037 10.763389 7.9233594 6.8256803 1.7430266 -4.0895724 2.0096765 0.50556993 -0.49633062 -1.3960105 2.8115716 -3.0006483 11.254518 -5.046749 -1.7353599 -6.7848196 -1.2844793 -1.4467654 -0.73727494 0.7835825 1.0588411 0.9886336 -7.022117 0.55801314 -0.38171312 -6.7688594 -8.679226 -3.4348757 6.463384 1.6144505 -0.4272856 -4.4283533 1.8610483 0.1497812 -4.3218513 -3.0058222 -2.6974046 -1.7392466 7.748697 -4.282903 2.4280283 -2.210985 3.1360812 7.490181 2.3552341 -0.33576614 -5.9596963 -2.2271872 8.496786 -7.4638486 4.527316 7.4897914 -0.87065566 1.3406602 3.9819257 1.4060377 -7.294075 -1.8293179 10.385009 5.438904 -0.7690054 -2.937615 4.554702 6.058317 -2.6920178 -0.5828485 -1.0562218 4.5812693 9.027529 -6.795396 -1.3662202 0.45496178 -7.195869 0.7673842 9.22756 -4.277712 -14.17104 1.669042 -3.0681598 1.7985041 5.908301 0.842594 -0.7063764 -7.7516794 -2.078013 0.44904166 -2.3529222 -3.841999 6.3409343 -3.0814843 11.424487 2.3679461 -1.2878402 -5.211174 -1.0529009 0.512456 8.071529 -2.2493656 1.3202442 -2.759685 3.8462496 0.50944334 -4.929965 3.8895454 4.944777 -0.89758074 -8.8869095 -3.9779217 3.9076715 -1.2043346 -5.5165043 3.6311443 -0.9688838 2.1183736 7.403863 -1.1066139 0.27207077 -0.26202372 -6.9640875 -1.5495601 4.175617 -1.1284852 -0.9524344 -1.9238434 1.1059542 -10.098282 1.5402464 2.6489446 -0.06083128 0.28688914 -0.22569466 -2.7502708 6.012704 2.9748032 0.58307815 6.784846 1.9042501 -0.5422573 3.8286455 1.5343211 -2.091158 2.6414177 -1.1352443 -3.08924 2.3644564 -9.376558 -6.294104 -2.599918 -6.5505915 -1.133288 7.470535 -3.9567294 -0.18671864 -5.685818 2.7997448 7.892672 4.484943 -2.991775 -2.6818998 0.8749001 -2.6883426 1.5825658 1.8726919 -2.185304 -0.5683118 -6.634799 -5.722501 1.1671755 1.1926422 -4.109865 4.0424433 -0.11576692 -3.5598395 1.008384 3.0782712 7.2779713 2.1668854 1.0143055 -3.8383446 -0.7866949 4.32404 -4.959105 0.08206871 -7.3145776 -0.63294375 -5.6416173 -6.1291413 4.442299 -9.0297575 -1.1320038 -1.2156026 1.6468408 0.63796985 5.192198 1.8764051 -1.7581708 -0.36210006 11.356535 10.224177 -3.7939985 3.266982 5.6636443 0.0034510642 -1.5787772 -9.024676 -7.662145 -4.8974757 7.0941796 5.8234625 -4.751797 2.5936677 -0.52113324 7.3206596 0.7079991 0.9555151 2.1578069 7.2241254 -1.0475812 2.847536 -6.2910595 4.156907 -3.2725844 0.6057589 5.0187078	Eutypoid D is a butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 4-hydroxybenzyl group at position 4. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.
25200383	4.377192 6.566013 3.6848173 -2.8573692 -1.0180304 -7.744173 0.3330948 5.33617 1.744187 2.7520144 6.5478497 -2.7755775 -1.6669557 0.78475237 -1.2650118 -4.323167 -2.0370917 0.117221855 -5.578118 2.8641756 -7.7827115 -5.907055 -6.000926 -2.857973 -5.844099 1.9497454 0.14731896 2.6007555 -2.8480794 -3.7078447 -2.9943757 -3.2055073 -0.096789055 2.2264388 5.119757 2.8521333 1.015429 4.569558 -1.3631072 2.5548186 -5.147874 -0.29157162 -1.6600518 -3.3739336 -3.7087567 3.306406 3.4929447 -1.1810827 -3.6020608 -1.6465831 9.178964 -1.644129 3.8219543 2.834702 6.1842885 -2.0334964 0.9515157 -1.9117163 -5.4655194 -2.0895927 2.2891746 -2.6450722 1.649333 2.6265628 1.0270983 2.552682 3.0447414 -0.8009602 3.826957 -1.8075199 0.9526026 3.6169844 -5.665763 -0.15991056 -2.544387 -0.14985254 -6.0937138 0.47991154 0.14956248 1.5918595 -1.739872 -5.730896 -2.3025205 -2.527953 -0.48026872 -1.5200771 4.591842 5.7952375 3.1799335 1.4891732 -1.8778136 0.09547877 0.5694026 -1.3367267 -4.703824 2.9213943 7.0037265 -1.6089683 1.9459904 0.5027298 5.29608 2.3930511 -3.4512477 -2.62053 -5.3791046 -3.2235045 -0.030915484 -3.03222 3.4096699 4.081951 -4.6827035 -3.504333 -1.4565855 1.4784228 6.552751 2.569879 -0.35368782 -3.9978943 3.8707144 0.45803353 7.4719214 -1.5455538 -10.048328 -0.32651424 1.638342 -5.7014217 6.4795394 6.8967676 0.85482657 3.1759183 3.1700592 0.44118944 -4.6121826 3.4226997 5.4351826 1.7716811 5.9745646 -1.0709864 7.3620877 0.87056327 0.86124843 -0.5495706 -1.3619025 4.112505 7.116421 -5.8598447 1.809403 7.6163445 -1.4322488 1.2135882 3.3661642 2.6229768 -6.3459854 -4.1237297 1.6656684 3.1771371 5.362397 5.1313643 4.27109 -0.24428044 -3.8778818 2.9973679 -4.135003 -3.3877168 2.0388281 -6.052848 5.3198924 1.0719142 -7.3152323 1.5267843 3.766367 5.198295 2.3884861 -2.3299813 -0.9175464 -2.8865151 7.2347093 3.4487913 5.3528833 -4.0831447 -0.18608063 1.524761 -3.4846735 -1.3698388 -0.31807363 -1.0697817 0.79854876 0.23308441 2.895527 1.4084605 2.4845529 7.5585775 1.7605424 0.082049794 -5.2659574 -0.029979259 3.2559998 -0.00543854 -4.336213 -1.7519546 -7.8727293 -1.717755 4.7384424 6.3840704 2.4047177 1.8727057 1.0196732 2.2470999 4.8752604 5.598392 -1.4694139 -2.2980933 -2.2374816 -0.2448294 -1.6028672 -0.7851498 -0.91398853 1.775047 7.0671253 1.9804924 -2.2256567 -1.5904435 -2.9206493 3.1137712 -4.1444974 -4.7023664 0.20185013 -0.30824524 -2.742536 -0.35805538 -1.0757089 5.0895147 -1.5312995 -0.3878983 1.5207704 -2.5011284 5.801265 -3.888185 -0.376987 -0.5435287 3.676882 0.5499629 -0.34494156 -3.9638827 6.4153314 -0.57697344 -1.208628 2.274503 1.6681513 0.025941864 2.528287 0.49170434 0.87903386 0.29909372 -0.42615318 1.3337644 0.5644563 -5.0089154 0.6273072 -0.16644812 1.9253699 -0.7122712 2.6954381 -1.2757041 3.3986456 -1.0903989 -0.8965479 -0.5162781 2.4278033 -3.1733356 0.15548554 3.546454 5.674184 -1.7550714 6.92236 3.7810252 2.6644065 -6.969105 -0.62336355 2.0363991 3.3793406 -4.5005174 -5.7855372 -1.2008474 4.1040564 -3.1197574 1.5571101 -2.4171214 0.37345034 -0.7817439 7.044444 1.1684667 2.643314 -4.142366 1.3960906 -1.9768744 -4.770761 2.8558075 4.386388 3.4452152	2,3-bisphosphonato-D-glycerate(5-) is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups of 2,3-bisphospho-D-glyceric acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2,3-bisphospho-D-glyceric acid.
16743994	-1.2795602 1.5264225 -4.8818526 -2.3163629 -3.373808 -7.1643124 -5.443797 3.6052942 1.454011 4.2608414 9.22552 -9.441525 0.15385216 14.989742 9.543149 -2.9252765 11.148648 -0.88561416 -17.120716 0.53034675 -3.733834 -11.430618 -1.2476177 -4.144066 1.3184388 -2.0042617 0.48849207 14.638027 -2.5987346 -4.3837786 -1.0532575 -2.5051003 5.135223 3.7296643 4.5469403 4.6464605 0.8532836 3.0812876 1.7938185 -4.507552 2.4755368 0.7213972 0.8885095 -13.381089 1.3415238 -1.8398187 7.3454866 -4.347498 3.8070042 8.523995 6.9468584 -1.9737117 7.7196116 8.684319 -0.7745333 4.9286695 -8.728538 -5.4268055 -4.2102885 -4.754263 3.4521391 -4.7332487 -2.4047303 4.468049 -2.6173298 -1.5062165 4.937324 4.636349 0.7936373 4.932095 2.13529 -4.4289026 -5.3908386 0.3409393 -1.0258734 -5.3693757 -5.0127625 11.684865 10.119031 6.428901 -0.549279 -5.273374 -1.9264114 2.1432917 2.064871 -2.2648206 -0.66503346 -5.1019497 9.767644 -3.0974002 -0.11377418 -5.727181 1.8516241 -2.5127738 2.6602738 4.1842012 2.8668804 2.1588767 -5.0746493 -2.747932 -0.24513593 -10.704992 -9.966629 -2.7829328 6.1249743 4.1737638 0.977039 -3.9157772 3.6041782 -2.3947704 -6.753093 0.33902958 -5.4004703 -0.8538854 7.3198013 -5.46933 -0.23766762 -3.1525784 5.8890843 11.93383 6.1876373 1.1976798 -2.748461 -1.6365869 9.3423195 -10.5092325 7.8879995 5.4462075 -6.5142465 7.013829 4.24974 1.8632593 -11.321595 3.4783077 14.254701 5.9567575 -2.8628697 -1.7652457 7.519851 12.668742 -5.756572 -4.3919253 -3.3026085 9.252121 10.059964 -10.444323 -2.4791906 0.10067172 -9.650205 -1.9978263 4.4254007 -4.143557 -19.567781 4.9120846 -2.681474 0.7295736 7.331067 4.7685857 3.0551865 -8.832217 -5.319484 3.3260481 -0.45913187 -8.513375 8.012222 -2.9364328 11.422683 8.294426 -6.8503194 -6.1162677 0.85760444 8.863914 5.745649 -1.0925157 -1.2655135 -1.8037853 4.89841 2.7377167 -4.6375713 2.6129847 4.1977105 -2.006908 -11.212336 -5.460855 5.5092773 -2.2068636 -10.623026 6.1858315 1.7271876 2.469728 5.645068 2.1205769 1.0093765 0.13472395 -3.664853 -1.0217991 7.5604887 -2.8827074 -1.639104 -0.20763528 1.6425898 -8.622694 3.0669413 5.531948 -2.609064 -0.08180877 2.3394058 -4.8374124 6.006906 0.64705074 -6.0711265 8.370159 -0.29979572 -4.7812676 5.1514707 0.116247445 0.275354 4.7352486 -1.0057014 -3.3186605 2.7247264 -7.5719 -6.225049 -0.7299566 -6.6831045 -1.5801177 7.4960046 -2.6262646 4.942653 -3.674432 6.801192 9.07263 3.0443766 -3.2969012 -2.7550914 -0.3077345 -1.2670319 -1.7492342 -2.5213027 -8.891442 0.77745575 -4.8157988 -6.9062476 -0.111644775 0.20796932 -0.26216242 3.770018 1.2415142 -4.6555905 1.6192117 1.598165 6.164034 3.862578 0.80684036 -3.645261 -1.7812278 4.986084 -7.7464848 2.3924985 -7.1174345 -1.2712094 -7.4224787 -6.6238556 5.8806577 -8.671374 2.2510202 0.55269444 1.9642274 3.040057 4.411895 6.6298842 -5.0347943 -0.6318644 13.8489685 9.797713 -1.5763143 5.4672227 9.085097 2.8405128 -2.7221386 -14.922162 -3.38054 -8.2233925 7.245079 7.005984 -6.845368 -0.13462363 1.7445838 11.068629 4.594842 4.138442 1.9450363 11.3374405 -1.2848402 -0.35689044 -7.2628255 4.3554683 -1.0347321 3.4612937 3.7615829	1,5,6-trihydroxy-6',6'-dimethyl-2H-pyrano(2',3':3,4)-2-(3-methylbut-2-enyl)xanthone is a member of the class of pyranoxanthones that is 3H,7H-pyrano[2,3-c]xanthen-7-one substituted by hydroxy groups at positions 6, 10 and 11, geminal methyl groups at position 3 and a prenyl group at position 5. Isolated from Garcinia lancilimba, it exhibits inhibitory effects on human cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of pyranoxanthones and a polyphenol.
104745	0.9797114 0.6021668 0.5232799 -1.4215958 -1.0152217 -1.2287898 -0.24474458 0.6917222 -1.301197 1.0651507 1.4639488 -1.1495478 0.053534947 -0.60235006 -0.93215597 -1.4254792 0.12634031 -0.43319255 -0.9978878 0.6758392 -1.5563464 -1.6752635 -0.7091202 -1.4027882 -0.26332003 0.3792593 0.678693 1.0823996 -0.13462895 -2.249906 -0.9097582 -2.1588016 -0.51594627 1.6375926 1.0108128 0.94005084 0.0698425 1.9191067 0.21738355 2.337451 -1.1485221 -0.09616226 0.6011597 -0.3569368 -0.964418 0.80284786 -0.02257778 -0.23638934 -0.44628778 0.7519978 1.8819429 0.20588613 0.93447286 1.7143897 0.62718207 0.13659388 1.0833137 -1.0943584 -0.7371741 -0.35122558 0.7023872 -1.1134495 0.22266912 1.3527708 -0.017437965 0.58243597 0.7678829 -0.53143513 0.80584186 -0.44814992 0.3837998 0.40559447 -1.5327597 -0.7046478 -1.0567646 -0.42062822 -0.6553957 0.089689426 -0.17103715 0.21902497 -0.45576322 -1.4654804 -0.6561069 0.73334384 0.74395496 -0.39581266 -0.36890906 1.1524677 0.36754 0.21170203 -0.36510977 1.4450045 -0.5395612 0.6744292 -0.67430234 1.0887947 0.6067077 0.025955997 0.19317937 -0.62835634 0.631927 -0.7182151 -0.7899535 -0.7421044 -1.7915115 0.09831007 -0.15545876 -1.0508778 -0.2131941 1.3088646 -0.8223063 -0.34468058 -1.7619519 -0.21998978 0.5669853 0.1732683 1.0474384 0.47698888 0.41845885 0.6252755 1.6675191 -0.6819776 -0.57801926 -0.57738405 0.051589876 -1.1930887 1.163635 1.6518188 0.6080434 0.6751625 1.6641669 -0.45691633 -1.871433 1.2269247 0.6569786 0.785981 0.72440785 -0.030950502 3.05163 0.39471406 -0.4164921 0.10147713 -0.843434 0.9819966 1.5987995 -2.0757425 -0.20821454 1.0675144 0.26626992 0.75251913 -0.5035958 0.2841056 -1.9073415 -0.4447947 0.23137578 -0.31725892 1.4464433 0.70040274 1.4520347 -0.35224193 -2.4722383 0.41353866 -0.63425374 -1.4413662 0.22190359 -1.6743187 1.4547797 1.0247723 -2.1279314 1.0202702 0.693638 1.3778657 0.722626 0.9868536 -0.06206295 -0.22706807 1.531702 1.6475751 0.17805028 -1.5971913 1.2812147 0.29831326 -1.0638587 1.0102525 0.62525344 -0.33818597 -1.3631934 1.034458 -0.09103526 0.9814659 1.3936431 1.7568927 0.14751153 0.0850189 -0.99007666 0.0046539307 1.399667 0.93132734 -0.04423739 -0.4101885 -1.6362431 -0.30096152 0.26384816 1.8343997 -0.62442064 -0.2402049 0.92593074 0.57779706 0.5605108 1.3322775 -0.7579374 -0.41361 0.3493294 -0.72293633 1.460124 -0.49397832 -1.6866124 -1.5525107 0.30528653 0.477271 -0.14395921 0.68432534 -1.3346863 1.2293911 -2.1681597 0.031018525 0.26134187 0.7318022 -1.2616029 -0.31324214 0.46021548 0.45374763 -0.9817379 -0.89623237 0.8524833 0.46214372 1.5139105 -0.83487225 -0.62131834 -0.19711927 1.0277333 0.53590214 -0.17357767 -0.009652788 0.8118598 -1.1094011 0.4888732 0.9569468 -1.0722948 -0.24255133 1.7403822 0.47800797 -0.6149705 0.03096418 -0.006122425 -0.21021155 1.0987136 -0.11974329 -0.038358845 -1.2223694 0.88438475 -0.80794656 -0.040424436 -0.57157445 0.0045530424 0.8871775 -0.071100116 -0.46190998 1.3303118 -0.490014 -0.43517652 -0.0027035177 2.0196085 1.636097 0.67227775 -0.14731672 0.57030606 -0.3694098 -0.51654816 -0.42808145 -1.1434844 0.16025105 -0.26908594 -0.4152929 1.2382119 -0.0028864928 0.9451159 -0.69057024 0.38574824 -0.15227655 2.981565 0.45104393 1.3443983 -0.9674526 -0.2719227 -2.048925 -0.43478236 0.15613253 1.300122 1.3169072	Propionate is the conjugate base of propionic acid; a key precursor in lipid biosynthesis. It has a role as a human metabolite. It is a conjugate base of a propionic acid.
91846826	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442669 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.91398644 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9038001 -4.4111433 1.8847693 -0.84871715 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.433279 2.3817835 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.99568 -2.291647 7.808334 -0.5915654 11.877016 1.086219 -3.6905894 7.6389885 -2.764855 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365626 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.0433582 8.8116045 3.7954543 -0.40315825 2.1368504 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386452 6.5798945 14.350768 -4.230173 -13.26875 1.8997383 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.460676 1.2909334 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089668 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520626 -1.2114961 4.9758477 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.29790717 -2.496877 0.65587986 0.19600436 6.1438656 2.0800617 -1.5055802 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560911 3.137231 -5.600255 -1.9175832 -2.312533 0.459315 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587903 8.599747 -0.44456905 -10.286951 -4.891045 -3.9692929 -1.9511873 -1.9634633 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.3125715 4.022767 -6.888741 -3.7220259 1.6996773 -0.09850147 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545534 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.225335 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Alpha-L-Fucp-(1->3)-alpha-D-Galp is a glycosylgalactose consisting of alpha-L-fucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-galactose.
49787019	-2.7872326 6.5884185 -4.8727813 -4.088256 -5.9834 -9.964514 -6.6203012 0.19213319 4.658519 2.7249856 9.355718 -10.705794 0.68350303 16.99748 6.562721 -1.2851018 12.102623 -0.3015368 -19.641342 6.022855 -1.1207073 -12.348428 -0.14856458 -3.4623299 -1.1649116 -3.511496 -0.92340535 12.622403 -3.872007 -6.473466 -0.7951735 -4.003253 4.3378444 8.933396 4.354444 7.3399982 -2.9736784 5.919238 0.8386733 -0.11526907 -1.3763379 3.4117236 0.82883364 -12.371011 2.0562391 -4.096725 5.7891183 -3.8124108 1.3271223 7.754681 8.01373 -3.7467246 4.0578246 6.6555576 -0.80276966 5.7791305 -8.417315 -3.7672484 -3.818347 -3.1796992 0.23560415 -3.499664 -5.4530487 6.1618547 -4.0182667 -2.8477104 4.576214 9.013805 -1.5749407 5.5722833 2.1780913 0.03970416 -5.0973773 0.46491593 -0.3165468 -5.073288 -9.372095 14.6539755 11.068003 14.629061 -0.59730524 -7.346047 -0.77041095 5.3339124 1.2561677 -3.599218 -0.86890507 -4.2336345 13.627522 -6.4694414 -2.8985932 -2.3475695 -0.7792471 0.632236 -0.70532894 5.835898 4.2500014 3.5354812 -5.8181987 -0.681075 -0.41580677 -12.032944 -12.869189 -3.0052187 8.197482 1.2409966 1.08091 -9.371841 -0.20057008 1.0776936 -6.526957 -1.2076073 -3.086115 -2.4884102 11.259017 -2.5226192 1.4597093 -2.5653677 2.7784724 7.990214 4.561344 -1.0674369 -8.035578 -2.733943 9.021986 -9.957436 9.254751 4.046794 -5.197185 5.2280846 4.1937585 1.6916025 -11.946791 1.380147 15.72519 7.1743727 0.4439203 -0.7562128 8.687061 14.292754 -5.25967 -3.7378986 -8.287391 2.892174 9.761004 -7.938007 -6.9751906 1.9223897 -7.4237094 -0.88991684 7.9450307 -1.9622777 -20.943762 5.138649 -3.1663198 3.0604208 9.600609 3.4170983 1.1290861 -9.295254 -5.119378 2.8395417 -3.2707014 -3.917456 7.9953628 -5.831311 16.0515 6.928766 -9.083249 -6.5301666 0.6780083 6.09339 7.1497993 -3.3643935 -0.25180644 -2.323372 6.5372443 4.4353786 -2.7441795 4.2478414 2.16356 -2.6233776 -12.73064 -4.692366 3.3989072 -4.70781 -12.127164 8.581175 0.5374642 1.8561856 6.315394 2.1404715 2.3476927 -1.5755619 -4.6859097 -1.2281847 9.052861 -4.8455033 -0.658259 -0.5035781 -0.328825 -8.592337 2.083284 6.9535933 -0.23465538 2.7796254 3.1651483 -3.078999 8.681171 5.5329914 -0.37363103 8.166573 -0.15127887 -3.3226209 4.9526615 -0.4871287 -1.7942343 6.3659754 1.1184571 -0.3531573 2.5156581 -8.227965 -4.3412914 1.619026 -7.354124 -4.7362776 8.044461 -2.978991 3.7716422 -7.34435 6.978444 10.381078 2.7519405 -4.7235694 -3.003658 1.1497722 -1.3764801 -1.1958616 -0.6152279 -6.229835 -1.5595244 -4.956038 -8.066126 0.6688416 -0.3764383 -5.455107 3.3375044 1.2628324 -2.849277 -2.4299269 3.8769119 4.100966 1.073441 0.16684109 -3.2234576 0.17099276 3.1020107 -4.2631407 4.9058523 -5.1983294 -2.8084035 -9.246647 -6.266421 5.724283 -6.12417 0.32578152 2.0820134 1.6378286 -0.23209578 1.3694063 5.982874 -4.1345363 0.37480193 15.018844 9.1584215 -2.0995567 4.5075893 8.248514 2.2946844 -3.77124 -15.494346 -7.38415 -7.5577693 8.682133 7.1869297 -7.802697 0.8880525 1.9840937 9.281186 0.72342813 1.72119 -0.09729293 13.659317 -1.8396671 -0.21174678 -9.049441 5.439077 -2.0026798 3.7881925 9.697042	8-demethyltetracenomycin C is a member of the class of tetracenes that is tetracenomycin C in which the methoxy group at position 3 is replaced by a phenolic OH. It has a role as a bacterial metabolite. It is an enol ether, an enone, a triol, a polyphenol, a methyl ester, a tetracenomycin and a tertiary alpha-hydroxy ketone.
57758603	-0.6495654 9.057824 -4.0387893 0.15428728 -2.1019626 -3.0994985 -13.908219 -3.221951 -6.3977537 7.390794 12.445222 -6.532828 -0.48275858 14.331061 -0.9788543 3.2691991 11.737585 -3.0061338 -12.883427 9.689166 -16.380913 -0.18211283 1.1494939 -7.3707957 -8.894224 0.3174954 -1.6735873 11.991912 2.6899714 -5.23136 -5.237486 2.3267057 5.1207438 9.424917 1.6969647 1.9134246 12.452436 2.1530073 -3.2922063 -2.2002413 -8.069199 -0.25223488 5.867259 -7.037324 -7.28568 -6.031605 9.9248905 -7.5694923 -1.5931771 -0.36386234 9.545677 3.0620565 5.4783354 -2.175851 -3.8416696 7.1628346 -0.714374 -5.9793854 -7.1163216 -1.9813573 4.985158 -0.8390043 0.13914044 7.705806 0.7479328 2.1553206 2.5641263 1.1838032 4.3770366 1.931242 -5.9916277 9.442923 -0.8343346 -0.5425204 -2.3162265 -4.1687574 0.512352 11.269282 12.764014 4.293733 9.119867 -4.000325 1.2814227 2.9896958 2.5662813 -8.22697 5.0793943 -2.2672448 20.59149 -1.9539545 -5.8538756 -16.446016 -0.39823592 1.1300254 -0.33165747 6.9291353 2.9516757 -2.2612033 -9.774155 3.8135738 2.7533298 -6.8812222 -1.3477275 -2.8823736 0.39846864 6.4290037 -0.54738265 -1.1980596 -1.5461025 10.39652 -7.393663 -3.3308764 -0.79185987 -3.755143 2.160086 -6.0360785 -4.6275635 -0.80339384 0.93518245 6.024839 4.5932536 -5.6123996 -11.167519 -4.608397 6.6423655 -12.253434 12.591808 11.271971 2.9480941 8.396328 8.232368 -6.112607 -18.873774 7.333398 11.7084 8.761999 0.3699466 -5.806098 3.2363095 3.3433847 -4.2324023 5.0654354 6.5997767 11.74892 11.747795 -15.748476 -8.22878 8.008141 -6.9061236 4.867399 2.6326647 -10.191318 -11.011966 7.479934 -2.3052518 -3.505922 7.0924 7.177948 1.5670308 -8.469492 2.377068 -1.6046809 -8.787738 -1.557869 -6.1507344 -5.0665836 17.671854 0.38121197 -5.135813 -4.7586613 -4.898199 -1.2585726 10.910016 -0.5352188 9.982009 -10.991385 8.205322 1.392332 -6.801898 4.944398 11.156773 3.7866004 -6.3951893 -4.025903 12.962374 1.3903048 -12.081259 7.0383134 2.8233173 4.1567397 18.236893 5.5514917 1.5633595 -13.266725 -1.3346403 -2.5286944 8.658393 -2.53431 -3.7528303 6.2572374 5.739358 -2.5957625 5.0439997 5.0644727 2.0436702 5.094736 -2.489228 -6.7327023 5.7000847 6.7376585 -3.035388 6.973265 0.64976823 3.2986257 12.2725725 4.5975046 -5.9044623 6.151269 -7.1156836 1.6528057 12.312414 -14.625247 -9.212545 -10.442625 -10.757795 -4.7102137 4.1972437 -2.5096674 4.331314 -0.7286864 6.668444 18.4774 8.006257 -4.556224 -0.12126014 5.2382383 -4.221201 6.815296 3.259018 -4.6313934 0.09194194 -6.228667 -6.791422 10.278124 -5.087912 -3.609582 8.234417 6.3827906 -12.074684 -0.6783957 4.0659986 13.347697 14.259783 -0.655471 -11.383453 4.5892577 5.1913342 -10.075794 3.3246558 -6.837242 -6.940617 4.227784 -8.979477 3.0650911 -11.16716 -8.035905 -0.39030582 -2.7124114 4.3587227 3.303321 4.15234 -2.6485739 3.0885696 11.53256 22.710001 -8.539845 2.907053 4.8214016 -5.007758 -7.5896106 -16.300543 -8.072282 -16.159569 9.3934965 7.422733 -4.885086 -6.2927055 -7.842769 3.8133578 4.8720436 5.634827 4.3130465 13.471769 -4.662382 5.26495 -12.777938 0.6461015 7.6665783 2.6452694 6.8496118	Rolapitant(1+) is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant.
12315316	-0.13823828 1.7727113 -0.58585453 -0.8645006 -1.6878301 -0.8327005 0.8279904 0.1497173 -0.23654222 0.32185912 2.3346276 -2.3951507 0.3307972 2.2780867 -0.5193347 -0.5989739 -0.37658718 -1.5751088 -3.7927985 2.6500642 -4.1796503 -1.5074701 -1.4051045 -0.9896074 -3.5134215 -0.1605875 -0.64289516 3.2593293 -0.11713128 -1.7306162 0.058390886 -0.26963118 -0.87747014 2.6441896 3.0705214 0.94152224 0.8249695 0.75153005 -0.78258294 0.02065298 -0.83072937 0.80578446 -1.8147991 -2.391201 -2.570793 -0.6835424 2.1797128 -1.1938668 0.06310856 0.34657714 3.680005 -0.31413636 0.306474 0.40964764 1.8243673 -0.05897682 1.4508324 -1.0641965 -1.8436289 -1.5944455 -0.145149 -1.7725073 2.053711 3.6204205 -1.1668278 1.2977428 1.5869269 1.1068615 1.3263316 -0.27363443 -1.3279896 2.774133 -4.058042 0.21952857 -1.0027311 -0.15760309 -2.2515805 1.3549634 0.92364246 2.0851195 -0.34262028 0.28773823 -0.8163165 0.70299906 0.12935841 -2.2209105 1.3082503 0.9661453 4.0774126 -0.492886 -2.3589315 -1.7390491 0.71502423 0.38375634 -1.4628357 2.1344604 2.4737859 -0.2127502 0.75065756 0.5599727 2.1426084 0.091685995 -0.28134775 0.08173612 -1.6386938 -0.9223655 -0.16989373 -0.4455947 -0.8071821 3.1572087 -1.9999782 -1.8669919 -2.012685 0.311329 -0.5119559 0.8005501 -0.41322842 0.18399009 0.43507183 0.22198221 1.3098267 0.002059549 -2.5390031 0.27230477 -0.43111742 -3.0381062 4.0980053 2.711759 0.11254145 1.3372704 3.2714067 -1.2092057 -3.4237561 1.4052953 0.95413816 0.10831462 0.8605417 0.6674796 2.9760234 0.3547394 -0.7449706 0.7225663 -1.4827714 0.7426229 2.227631 -4.2324 -0.8229554 2.5277963 -1.0737596 -0.07367587 -0.062171936 -0.81702125 -3.4258673 1.1703095 0.3433987 0.13819014 1.2310686 2.7713122 1.0568678 -1.4612229 -0.46573263 0.0015346855 -1.755015 -1.032587 -0.7194299 -1.6813812 3.306961 1.37703 -2.4546213 0.14168477 0.5815056 2.4624634 1.0632339 0.92676175 -0.24328047 -2.4211552 3.2768621 1.3183689 -0.5373477 -1.8200283 0.41507474 1.0887183 -0.38373536 -0.08605535 1.3960402 0.7415819 -1.5701005 1.8481591 1.0475043 1.1080369 2.0179787 3.1932356 0.8975097 -2.6586688 1.25941 -1.2193323 1.5432891 0.15115172 -0.3453387 0.8715705 -1.2307875 0.6323366 1.7695107 2.7279282 0.3995626 0.88874876 0.12906906 -0.047566414 1.5597132 1.772638 -0.31238058 -0.9494484 -0.77743465 0.895365 -0.30836517 1.4553336 -1.11693 2.8618994 1.5466261 1.0999552 -0.43861645 -1.8760029 -0.8239128 0.16871524 -2.5522714 -0.54259574 -0.44522843 0.38156107 -0.6798174 0.7390338 2.1208625 3.8900003 -1.2045463 -1.4768307 1.6965436 -0.19719821 0.59608465 -0.14644362 -0.26155812 -0.3210469 -0.1760119 1.4529247 1.1286463 0.09355064 0.8368442 -0.5167782 -0.385925 0.11809057 -1.5768687 -1.5220345 0.35088253 0.18860228 2.188592 0.50530875 -0.21284285 0.89468575 -0.35725132 -0.76654816 0.7855643 1.4717349 -0.43135446 0.78600186 -1.1119547 0.17488587 1.6671926 0.17050749 0.9459334 -0.5080481 0.55114764 -1.0417355 0.52268916 -0.52373755 1.0435617 -1.2115548 3.5679777 -0.7768835 1.5091085 -0.6411059 0.1578978 -0.7210082 -0.6478583 -0.80525464 -3.1923034 1.688146 2.295172 -0.11498466 -0.8893738 -0.64954144 -0.35715047 -0.027544163 2.0715864 0.03218752 1.6248093 -3.4812121 -0.310429 -2.4740539 -2.5292635 1.9712881 0.25215656 0.8654709	(R)-sarin is the (S)-enantiomer of sarin; the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is an enantiomer of a (S)-sarin.
56850977	-2.838189 8.215241 4.7449994 -1.996725 -0.6533654 -19.783537 1.7882276 0.1825329 10.02896 2.9447055 0.011052415 -6.596302 -9.085048 7.0814285 3.5524983 -2.1840851 4.4252644 -7.0593243 -23.79493 11.50674 -6.3860636 -13.204993 -9.420612 -6.201493 -8.789939 2.08444 1.921311 5.741108 1.0427336 -5.456537 2.0216298 -2.5593266 2.8203583 8.478195 16.188154 1.2198719 -4.92961 9.984986 1.8291175 1.2142906 -10.677318 2.5477746 -2.6933458 0.3759358 -3.8782587 0.5840788 -0.7090002 7.0534525 -1.3404942 19.46788 6.971692 -1.8747733 7.9253016 0.76498985 13.251361 0.31304467 -2.7459588 8.384644 -3.1863375 -2.63774 2.2217555 -7.783392 1.9308442 6.3097806 -6.1786137 0.38133612 4.3984957 3.8930511 -0.7390211 -6.735996 1.0052955 5.8419333 -7.6772594 3.9486256 -0.73143005 -5.9622316 -14.282121 10.954293 -1.9683713 2.8584385 -8.265622 -7.050187 -4.5885577 2.85484 5.064149 -2.561724 7.641781 4.258078 8.227311 -2.9410636 -0.6791537 -1.9068624 -0.68457943 2.739958 -0.6747155 -3.7648067 6.568951 3.10179 -1.2083373 -2.9174564 8.799135 -0.12590079 -12.518646 -1.9391692 6.9082623 3.2696834 -1.3090276 3.4744668 1.342476 3.1311378 -5.998226 3.7725208 3.5737898 -2.707007 12.780348 -8.705289 -4.4804173 4.883756 9.124971 7.6451244 8.990767 3.4688325 -12.260258 -3.4486794 4.14476 -17.328173 14.541927 8.920993 -11.8470545 6.1940355 0.4766398 3.7974617 -10.611536 13.682256 20.53242 4.5857205 4.6776857 -2.5076811 16.080416 11.112133 -8.846987 0.7328934 4.19975 4.5973406 22.205297 -8.325823 -8.009948 14.921413 -11.363589 3.2808867 9.216623 3.1553795 -10.053265 3.400747 0.11412027 7.1151466 17.562601 9.568858 17.944815 -4.1597543 -16.613337 0.94449204 -6.9166055 -2.0356352 4.7705617 -3.4124982 27.476688 6.506861 -8.620164 0.8804255 6.566276 10.139989 7.7543807 -3.0784621 -3.0817986 0.8739222 13.732492 11.696291 -4.0621357 -3.1187294 -8.549406 0.44341308 -10.46639 0.96129555 2.6524532 -2.5086007 3.3838158 -7.421957 3.7529619 -0.4749658 7.5842776 6.227066 2.5048823 4.943226 -0.19462347 7.0796366 2.62493 1.6852056 1.9616477 1.0701072 -0.013757616 -0.13236913 5.7535515 12.5534525 5.146307 -1.460449 -2.5659149 0.29568544 0.51023614 8.166828 2.5381942 -2.259458 -7.8817005 -3.914328 -3.9987905 6.693401 -3.4136655 0.42520308 6.7261276 -6.2721148 -2.94457 -0.9339044 -0.9744512 9.951259 -5.400655 -8.488708 -9.627138 3.7368016 3.1859398 4.3596 1.2899983 3.0383358 1.5360997 1.8556674 -2.2476258 0.04325995 10.831794 0.20001209 -13.299078 -5.2338147 -3.3766222 -2.5083477 -1.1631929 -1.7612016 8.888465 1.7787325 -0.28225946 -6.475948 -3.264352 -1.3816183 4.5736294 3.672784 -6.183637 4.947621 6.5826435 6.381554 0.8391324 -13.874131 -5.768969 4.098413 -6.80604 -6.8089843 3.400915 -0.44994214 2.136703 -3.7643528 7.8041897 3.438091 8.149072 -2.959711 0.48318958 1.317355 0.42656597 1.0884428 15.467686 14.645793 -1.4026464 -7.2106857 5.086291 4.8001676 0.18045595 -3.168169 1.3274559 -0.2515106 10.27518 -7.834345 -5.188051 -3.9536104 11.433812 3.472847 5.0650406 -5.764327 16.487505 -3.1405911 3.5528302 -13.675511 -2.5622373 -4.054365 8.700499 4.119403	2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glyceric acid is a glycoside consisting of D-glyceric acid having an alpha-D-mannosyl-(1->2)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It has a role as a bacterial metabolite and a marine metabolite. It is a glycoside, a disaccharide derivative and a 3-hydroxy carboxylic acid. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glycerate.
31099	-1.6194282 2.141407 -3.0599213 -1.6484408 -0.72983617 -2.2893045 -2.1843336 1.7332362 -4.22227 2.888722 5.1840563 -3.8033142 2.688001 1.6624788 4.3444667 -1.8916211 1.4161106 -2.2653975 -7.6888633 4.1192827 -3.2116907 -2.306124 -0.91413873 -3.961433 -1.8609751 -0.7121344 0.038519055 3.9544368 -1.21271 -7.942516 -0.08872394 -0.030316629 -0.13917571 5.4627204 2.0879743 3.347582 -0.36763972 3.8382988 2.204071 0.038621634 -2.0800302 2.9554238 -0.19727345 -2.6547174 -0.36197335 -1.5997839 4.7456727 -3.935006 -0.5116862 2.821713 5.7416515 -1.4571966 2.923084 1.8531677 2.3497481 0.25067234 -1.431059 -1.5896132 -2.6390698 -0.4171641 -0.4838718 0.66606736 1.116375 3.7200892 -2.9851851 3.1787534 0.9499459 -1.5445685 -0.76243883 1.0965885 0.59327316 1.9018846 -4.462196 2.0571606 -2.9436533 -0.55055416 -4.1317043 2.0137503 4.2644796 5.7989383 -0.92440224 -2.3330877 -0.8192753 3.3146734 0.9041691 -2.254139 0.75183964 -0.74415255 4.852194 -0.06566101 -1.7180579 -1.9574813 -1.4056467 2.4997144 1.2580738 0.51406825 1.8362566 -1.9547503 -0.67757523 -0.019841284 -0.43688434 -2.814602 -2.2012215 -0.9513365 1.1363748 0.7548863 0.20196088 -4.941492 -0.15197906 2.375742 -4.210448 -1.5421969 -5.350256 -1.7137865 1.8768079 -1.21217 1.6875203 2.7178276 -1.0975926 2.914873 1.2959844 -1.3525945 -0.49345326 -1.0952816 5.1828384 -5.908416 4.876877 4.7799497 0.51994926 2.9018037 4.7172523 -1.2514982 -6.253279 4.0264826 1.5369977 0.3955263 -1.947093 -4.055995 2.935921 1.792548 -2.5033238 -0.26675588 -0.8226931 0.8387307 6.3377438 -5.1474166 -1.1127965 1.8706969 -4.4257827 0.74888104 4.0002604 -3.3986027 -6.0193157 2.3747456 0.2983744 -1.3867418 1.2869358 -0.18424693 2.0655878 -4.441002 -2.963224 -0.46189907 -4.4009056 -0.15644898 3.8195791 -2.4151344 7.3393865 6.3523564 -3.367712 -1.2230414 0.7703353 0.6478741 3.643261 2.0109277 2.4655194 -2.9622567 4.3834085 1.9884088 -5.4319625 -1.7028048 3.7480476 0.416283 -2.6801164 0.29378805 1.4531436 0.402288 -5.95332 2.971082 -2.2035003 0.4179809 5.203073 -0.1814794 1.1728609 -0.7689997 -0.9328914 -1.7732835 2.9481838 0.16027173 1.0673013 0.45530194 0.6784424 -5.0205374 2.0825305 1.5521064 -0.4770977 -0.80622226 0.54895604 0.41161227 2.7195833 2.2584074 -1.7319157 4.726076 3.2015877 0.20096593 4.802707 2.380306 -2.4173453 4.024872 0.3026602 0.14382929 1.2131157 -4.989104 -3.5402386 -1.5791693 -4.7226477 1.0867594 4.867493 -1.3955379 -0.5691867 -0.24114428 1.6731782 5.9383893 -0.70540786 -1.602923 -0.83294344 2.2287035 -3.2997968 -0.94045496 0.49011543 -0.6993207 1.5432785 -1.4223974 0.647438 -0.50920504 -3.136381 -1.7006382 2.5551662 -0.54030055 -3.5234923 2.6649978 0.775339 2.5305638 4.480752 0.98966175 -2.705852 0.7803543 2.1225789 -2.9117057 0.7685378 -3.0782893 1.0177253 -0.7390337 -4.148889 -0.31313282 -4.1177197 0.7148747 -0.41168353 1.3603315 2.3772635 3.5565085 -0.97844976 -2.1645052 1.5759523 5.767699 5.555326 -6.498159 1.3088195 4.3686996 1.9507681 -1.4638617 -6.8102274 -4.886454 -3.5797682 4.6023955 3.9891195 -1.4462348 4.1281505 -0.19017301 2.4726584 1.1473299 2.8749204 -0.22963971 4.2924843 -2.0817637 1.1156182 -3.7264066 0.7726075 2.8178058 1.7533584 1.8240794	Formetanate is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a N'-(3-hydroxyphenyl)-N,N-dimethylformamidine.
1547926	-0.8473864 4.8885307 -2.8143067 -3.7607987 -3.169158 -2.3334014 -4.9332685 2.3510664 0.69337785 0.85652393 3.3675904 -5.0179863 1.1373649 6.6383886 1.34353 -2.691955 1.4613581 0.7568787 -7.7838154 2.0257738 -4.1915526 -4.2908883 -1.5317091 -2.477388 -3.7479167 -1.7487274 -1.4097929 4.763142 -1.9392862 -6.7594094 0.34135127 -2.4756455 0.3932284 5.5061965 4.1699986 4.371668 1.6000379 1.3281188 -1.9443481 1.2808709 -1.3763286 1.5542722 1.838355 -5.2354484 -4.0696244 -2.234474 4.514315 0.07045469 -1.2582408 1.4267228 7.4441156 -1.580319 3.0753696 4.571915 -1.371748 -0.059526794 1.5894485 -3.1293077 -3.0023334 -0.13846177 0.94100475 -2.9621227 -0.9473226 3.9096136 -4.600447 0.16911556 2.5587003 4.7190185 -1.6422553 1.6384851 -2.7383323 2.6620262 -5.586375 -4.2213097 -2.3430657 0.30477083 -3.215181 4.2300572 4.418627 8.556198 2.0148854 -1.4848965 1.9035134 4.395002 -1.6006091 -0.5970825 1.774482 -0.97754395 5.0207486 -2.11776 -4.3930492 -3.3355842 -1.5564198 0.37006313 -0.6063271 5.1948233 1.3639948 2.686218 -4.9110103 -0.5887518 -2.5694082 -5.9750557 -3.3708582 -1.9499273 3.222076 -0.8947469 0.97790164 -3.9629498 -2.6902795 3.3005672 -1.3371862 -3.869376 -4.737729 -2.8971374 5.2429504 -0.67474145 3.2143862 -0.085207 2.9988291 5.1991825 3.074072 -2.8758006 -6.2998505 -0.47457877 6.0036554 -5.1882377 8.531678 2.7473762 2.8815553 1.6786327 5.4483666 -0.74060273 -7.165118 1.3458405 7.0370035 2.5697563 -0.17420176 -1.6411726 5.263637 6.7782755 -1.6239101 -1.1259844 -4.3910575 2.209383 4.419908 -5.6286087 -3.266889 2.0312786 -4.0479198 -0.45034474 2.2511241 -1.3470391 -12.198485 1.8207656 1.6873641 -4.797077 4.140273 1.2504041 1.2319885 -6.711604 0.56817204 0.35820612 -4.8164473 -1.2049763 0.26332614 -4.67333 7.7000365 2.5276158 -2.884431 -2.926852 -1.0393715 -0.35515398 4.0003686 -0.6795298 0.56235754 -4.938463 1.0653254 2.9151342 -0.9099025 -0.10850457 3.7073023 -1.496109 -1.9040387 -0.7557991 3.5433214 -2.2726426 -6.256378 7.6936665 -0.44824597 1.3511742 8.587901 2.5104465 -1.8119968 -4.340425 -1.7447323 -3.402985 2.8126125 -1.2176044 -0.07722618 -0.6974256 0.20648932 -3.7287936 1.2930156 6.543145 -2.6097207 3.5108068 4.5086765 -3.1108754 6.3197207 3.598629 1.1253115 4.5768356 1.969633 3.2469878 5.418383 1.6831841 -1.7252781 3.4020376 -0.8354595 0.75091845 3.0175974 -10.592814 -5.5616736 -2.348924 -7.3240275 -1.4295313 4.8665648 -2.4537292 1.1010231 -2.4912174 -0.18068951 6.9951177 0.3284793 -3.7009022 2.4723861 0.33611408 1.7830532 -0.24453866 3.6936212 -1.7190425 0.24309605 -2.325686 -3.9405317 1.0330873 0.38422126 -3.7194486 3.6339881 3.424464 -3.237174 -1.8962197 4.9882717 1.8635453 1.6643857 -2.0139055 -3.458744 2.3134367 2.7112336 -2.7388794 2.3294983 -3.8629887 -1.2041179 -1.1617573 -5.947335 3.874978 -3.7975519 -0.004947845 -0.7886049 1.2070357 1.7865508 1.7361279 3.420359 -1.3025382 1.4729439 8.598302 7.5425773 -4.324594 5.567215 4.1520314 -2.4813423 -3.476123 -4.5648136 -3.636502 -2.147932 4.959259 4.119171 -2.0149214 -1.5344834 0.069227204 2.6692057 -2.0341694 5.3090806 2.185121 6.198945 -3.4343388 -1.5764216 -5.965796 0.44689417 0.7988911 0.2107594 3.679562	(R)-imazapyr(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazapyr. It is a conjugate base of a (R)-imazapyr. It is an enantiomer of a (S)-imazapyr(1-).
56676699	-1.605881 6.849117 -4.284725 -4.7146554 -6.2876763 -9.217308 -9.273741 -1.2025319 -1.8098445 2.4881966 7.445133 -9.827276 1.8728874 8.564343 1.252085 -3.6072497 3.128306 -1.0782878 -16.808357 4.3546705 -6.1332016 -12.050363 -4.3252544 -4.6182375 -7.2747936 -0.86596715 1.3812641 13.221231 -1.6255469 -7.249773 1.0282739 -7.2917614 -0.70492774 8.154425 9.859643 7.630387 -0.28034058 2.5269096 -0.9961231 3.519073 -1.0185677 -0.5530842 2.4386084 -6.6122518 -3.358657 -6.027893 1.8239743 -2.5576563 -0.68905246 5.5608807 10.60439 0.13779068 4.702311 4.789129 0.63002867 2.9218404 -1.9513181 -0.20020042 -1.547941 -3.6969028 -0.3646299 -6.916512 -2.0495312 9.290417 -1.7931018 2.3929148 9.256935 8.898658 -0.18723695 -0.13363904 -0.41048864 5.0655565 -7.639992 -3.0954356 -1.1122596 -2.917691 -7.367459 11.915164 5.9977016 11.702616 -2.2572093 -0.104496464 2.224619 8.792255 1.8012283 -6.491041 0.4799325 -3.3986223 15.024187 -5.0830727 -1.4959031 -3.2667818 0.58071935 -0.35155746 -4.8559365 6.758197 0.5051325 5.602577 -6.288547 -0.8313632 2.7115688 -7.899854 -8.763446 -2.5892274 5.439316 1.65514 -2.2769623 -2.2591364 -3.0441363 3.302093 -4.9966335 -6.0304675 -7.4868307 -5.061047 5.3107767 -0.39484107 -1.5879917 4.102296 4.624256 8.39437 3.9689298 -2.314615 -4.411927 -0.29937926 6.683405 -11.593368 13.089737 6.4807105 -3.252834 2.0307996 9.586671 -0.49546903 -8.763197 3.6156704 11.335725 1.9361609 0.81559634 0.6369613 8.159711 6.631231 -0.2922344 -0.75271285 -4.726027 4.3163958 6.184749 -10.771462 -4.4928403 2.4340985 -4.581403 -6.6483507 -0.50269806 -3.975155 -14.657555 6.050118 2.9984465 -5.7470684 4.5976043 3.220873 1.8225906 -6.3754015 -3.0573394 5.5439267 0.17870888 -6.593466 2.5620084 -1.7105625 11.921679 6.6582913 -8.192627 -4.5258374 -3.891082 9.759853 3.3516948 0.3452598 -4.6613417 -5.212708 5.5991874 4.2832036 -4.191519 -3.5764885 1.0820408 1.5361881 -11.489341 -3.8176162 3.3435144 -0.1433666 -11.817413 6.18813 3.1339803 3.5545816 5.9683113 5.51265 1.282844 -3.5600178 3.3360212 -3.2609124 10.658437 -1.0029103 1.6256962 1.1744267 1.0367535 -4.370921 0.07818963 7.4254684 0.27771974 1.9416695 5.1171083 -5.733287 7.556351 0.2952459 1.5192283 3.1015592 3.788647 -3.6844869 3.3533406 2.5720675 -1.7733463 -0.6322038 -1.631091 0.27896547 0.99118847 -6.5165873 -4.105595 1.5831683 -7.463164 -0.7091087 1.4664456 -1.3790522 -0.115715824 1.82482 4.1148176 7.3717475 4.6441026 -5.3033075 5.3880134 -1.648889 0.6777403 -2.4030569 -3.7073543 -5.7728686 -6.894692 -0.80780226 -2.3255322 1.2731766 0.81203777 -3.0389683 0.046785265 -0.7765337 -7.9996524 -4.7449484 5.9334726 2.1794107 -1.9074371 1.6522657 -1.8660635 -1.4939854 5.3794823 2.3261552 1.0524038 -1.3484751 -0.10471289 -4.7045145 -5.3850913 2.100027 -2.903337 1.6286848 4.191226 2.1507359 3.358479 -0.3103138 3.988317 -7.4196615 -2.395944 7.0293503 6.843251 -1.0135651 3.8614173 9.608475 1.2097757 -4.0924425 -13.345813 0.55188537 -0.020307742 11.828869 5.7173266 0.4286423 -5.983826 2.481948 6.2535963 2.3416376 4.216678 4.6262856 7.792275 -4.349661 -1.8526306 -9.129186 3.4679596 0.5444648 -1.9063873 5.7574363	Chaetoviridin C is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol.
46173794	-2.2761025 11.901609 -4.362694 1.6548606 -2.5599587 -21.288689 -3.9534707 0.11240366 9.002726 13.322246 3.2252479 -7.9140353 -10.984345 22.25947 10.002713 -1.1544254 13.142055 -7.1284623 -37.63441 15.314348 -11.088 -26.218678 -14.640718 -3.501873 -12.318327 7.2220244 -1.1471673 16.269373 5.0217714 -15.447017 4.922776 -4.641791 -0.7660792 14.996998 29.241755 1.0184562 -6.993585 16.487461 -4.786998 -3.0460312 -13.421336 6.058748 5.018078 -5.4753504 -3.0717175 -5.425091 1.3993993 2.176241 1.9269117 26.45123 13.199161 -9.260168 18.232191 -0.53316504 17.957958 3.3577857 -6.247498 7.530879 -7.107201 0.34941745 4.742617 -7.9588747 -2.2866945 15.462192 -8.006132 -2.4312468 6.3949046 10.626143 1.6540089 -14.662928 -2.2889519 4.783992 -16.745598 4.469695 4.5476513 -9.840321 -19.59097 19.26229 4.0043364 9.065626 -12.733366 -6.496175 0.6050552 8.510336 7.653701 -5.2614846 12.38589 -4.4835806 14.188132 -11.461947 -1.5508583 3.910466 1.3720711 0.23431914 -5.869606 0.0075302273 5.0909133 5.745884 4.5832877 -9.8218565 8.167944 -10.314266 -16.567442 0.7513267 15.430135 8.5986 -1.7009155 -6.9665785 -2.51992 7.7950025 -15.258988 2.761979 -1.6641998 -5.8000946 19.979404 -11.252931 -0.42376265 8.111778 13.400354 10.194309 14.279728 4.597942 -12.880778 -5.093168 13.724388 -33.857582 26.975767 10.666151 -16.95148 14.943494 8.900341 3.6445847 -21.882296 19.04992 29.951834 8.353695 11.660124 -0.36921874 17.199192 22.053478 -9.192263 -1.8832065 -1.2484021 5.3874316 23.0132 -5.541905 -8.374083 18.948622 -19.475243 1.4367156 10.362832 0.33178824 -22.264862 5.656705 -3.0448723 -0.46906853 23.499306 8.411804 22.763775 -12.6187 -23.785185 5.90197 -12.978959 -2.424738 6.7125964 -2.8637073 32.801258 16.540329 -17.71776 -1.1140494 11.526308 19.408512 7.5922093 2.9259439 -3.6789296 -3.7082982 12.586438 16.089298 -4.649662 2.1030016 -9.73488 5.5199733 -16.422611 -1.9365292 3.908537 -10.364839 -3.7223015 -2.7164855 3.569238 -0.1545224 8.645456 9.835221 4.0735164 7.263829 3.9835958 5.665389 5.6066036 2.2299669 3.5051537 7.96723 2.5809293 -6.8701196 7.625763 17.192472 7.896411 2.4624746 -2.2059743 -2.3500128 -0.8713938 7.803974 3.8687427 0.59204006 -2.8087113 -10.05671 -3.481717 9.708713 1.3041749 0.84938055 0.15494508 -10.876733 -2.9025066 -7.5943675 -3.0131347 10.183411 -7.8887444 -13.632143 -12.666624 0.4724853 3.5024872 1.0898578 5.8575583 4.3587947 7.6041794 -1.3861074 -3.6421216 1.8034601 13.942763 -3.2327206 -15.313112 -13.526885 -8.772422 -4.4389324 -5.5187497 -0.16827178 5.517788 1.1303538 3.0855727 -4.7311234 -4.3452783 -9.2582655 9.886389 5.7541037 -8.039662 13.173738 10.510782 9.442874 8.079645 -17.617197 -8.510775 3.3780627 -10.93364 -3.2665288 -6.4116716 -3.6401455 -4.7672257 -2.4101658 9.719595 -1.6057155 12.743862 3.6141276 -1.4164307 -4.5597105 -0.9176878 0.8531629 16.908726 9.093888 -0.16307303 -4.2410946 9.281433 0.7565669 -10.274115 -6.814334 1.5891497 9.226599 11.04856 -13.149804 -9.717342 -6.4799223 19.522589 9.072068 -1.3651062 -9.836492 26.522144 -3.421399 0.5389999 -21.445984 3.1641748 -6.696447 5.3882346 9.413068	Demethyllactenocin is a macrolide antibiotic that is tylonolide having 6-deoxy-beta-D-allopyranosyl and beta-D-mycaminosyl residues attached to two of its hydroxy groups.. It is a macrolide antibiotic, a monosaccharide derivative, an enone and an aldehyde. It derives from a tylactone. It is a conjugate base of a demethyllactenocin(1+).
5282054	1.5450519 3.6592207 0.33651727 -2.577179 -2.7301803 -7.20728 -3.3589296 1.4565142 -2.468674 4.3728466 4.7735944 -3.8531215 1.6431608 -1.0136586 -0.36166948 -3.8059006 3.0201447 1.0815331 -7.344578 2.4515116 -0.9904536 -1.9266276 -2.0454102 -5.1375475 -3.1628141 1.5605732 1.7856399 5.8857646 -2.7816243 -2.5582583 -0.7442356 -2.263619 -0.5186576 4.37487 7.7410655 2.5496929 -0.6396765 3.8420799 1.5224721 2.7990942 -0.0498524 -0.9167177 -1.5285186 -0.4867535 -4.2681284 0.13491905 -1.0011503 0.8438077 -2.5207005 3.8200712 4.212349 0.8655353 3.5481021 2.700765 2.5987785 -1.0310688 -2.1325274 -0.010924322 -0.68058276 -1.7326188 0.71469355 -3.4930167 -0.83690816 5.1032352 -1.699997 1.8962458 3.273387 2.5287473 2.8751051 -4.0583577 2.8390834 2.1429343 -5.0377827 0.31943107 -1.0455303 -1.371269 -5.9727154 4.5333996 2.3282328 4.129654 -4.0044723 -1.9283293 -0.9442819 6.7019033 2.664818 -2.3229775 -0.49823672 0.80639976 5.5465264 -3.572246 -0.38137364 1.9491129 2.1313848 1.7563206 -3.2813177 -1.7580175 1.106384 -0.38229707 0.10900509 -0.14287263 3.363378 -1.3364292 -4.751024 -0.7985387 -1.0463701 2.7975388 -0.3920964 -2.0815089 0.9768011 3.141316 -2.6007895 0.9342017 -4.7082257 -1.8891739 1.8378049 -1.2605302 -2.8988023 3.9699974 4.275778 5.802151 5.4340086 -0.004673779 1.3918959 -1.1819888 4.0387597 -10.682702 7.8529644 6.3408546 -3.374724 5.437229 5.331522 -3.3007255 -3.5527854 4.74219 6.5221777 -1.7833099 2.1412427 1.3828344 7.814858 4.6300044 -0.80738795 -1.3401992 1.5582395 3.6438632 6.5698643 -8.762539 -2.5451975 6.7386622 -5.412463 -0.88090587 -0.5297376 -0.48168877 -4.476445 0.17881578 0.38690352 0.86600643 2.2146716 3.7576468 7.780415 -3.6106021 -9.133363 2.6194847 -0.5262413 -2.9714692 4.1406827 -1.2709379 6.0483027 6.199637 -4.3580065 0.89176124 -0.5515225 4.3371696 1.5780967 1.8521633 -1.0005769 0.34658295 6.24897 3.9913516 -2.691035 -2.6542382 0.008304089 1.5735433 -4.9130425 -0.8784331 3.4661186 0.35870922 -2.8693445 -2.2822185 2.1125362 3.1432407 3.6713006 5.257643 1.8239517 0.2470412 0.0895705 3.1291924 5.068181 1.5182259 2.6838377 1.8250914 -1.337571 -0.06833985 1.7595233 3.7509642 1.4335912 -2.0209913 1.3781939 -0.43400645 1.7297437 1.0572895 -1.2235132 0.64696443 1.6363826 -4.8554444 2.7858613 -0.09241724 0.5953073 -4.1037383 2.3233328 -1.2255626 -1.7517843 3.6830754 -3.827894 2.6472201 -7.1777196 1.8560315 -4.2102313 -1.4650097 -2.8887053 3.4031823 1.1683081 1.788291 -0.91262037 -2.3682475 2.037766 1.9327201 5.1153946 -2.4202316 -3.987996 -3.9194727 -1.7359779 0.20019282 -0.59657335 -0.590977 -1.1778072 0.22888836 0.34074762 0.181976 -2.5082624 4.1232233 5.17882 0.8532002 -2.2867284 1.9629062 2.4114363 1.1344322 5.171539 -4.129592 -2.920506 -2.0410988 0.64258903 -3.6817822 -1.785375 -1.6775583 0.24556671 0.39602444 3.680147 0.8817006 5.0044165 -1.1780286 -3.1993015 -0.90433794 2.0758514 1.6540626 0.38874707 5.6111646 0.019362777 0.701499 2.127847 -1.1000679 -4.436623 2.8464086 -0.74557775 -0.05206274 2.864811 1.4573354 -1.0580007 -1.6955748 4.768405 3.202553 4.1307526 -0.7010294 2.8759792 -0.5486784 2.0745842 -2.6949553 1.5869728 -0.24811141 0.9371316 2.1747112	Cerulenin is an epoxydodecadienamide isolated from several species, including Acremonium, Acrocylindrum and Helicoceras. It inhibits the biosynthesis of several lipids by interfering with enzyme function. It has a role as an antifungal agent, an antiinfective agent, an antilipemic drug, an antimetabolite, a fatty acid synthesis inhibitor and an antimicrobial agent. It is a monocarboxylic acid amide and an epoxide.
486623	-0.927619 4.390939 -2.4954348 -2.1869214 0.04792716 -2.7678735 -7.657805 2.483453 -2.103008 1.7816954 6.485183 -7.923811 0.3979451 11.940175 3.2053313 -2.046161 4.085939 1.0986278 -9.430037 4.2102866 -3.6980371 -0.79428905 -0.31462094 -4.362229 -1.0776277 -0.6985773 -1.4296335 6.756961 -2.9994426 -3.971295 0.9868256 -0.18241993 2.929411 3.8521295 0.75148493 3.2333932 1.3805271 2.3423347 0.007036127 -0.98887765 -0.5345303 2.4407308 0.25196335 -4.3818345 -0.39676133 -1.6071935 6.8016043 -4.0774975 2.1037548 1.0664989 4.8304143 -1.6138263 2.8447495 4.1762075 -2.2242327 -1.1568696 -1.9922923 -5.379543 -4.7599406 -2.0111916 -1.2145406 -1.5872691 -1.6105516 2.9677365 -1.3081656 -0.6843214 -1.0042319 0.47412547 -1.1302307 2.5699532 0.4162753 -0.9487413 -1.9446381 -0.47996426 -2.0150971 -0.74581826 -3.327339 6.286552 6.123791 6.6088676 1.1893677 -2.8233316 1.0678697 1.7548298 -1.8471556 0.39588362 0.721323 -1.8867738 7.529827 -3.7676258 -2.869415 -4.13118 1.2155266 -0.7824573 1.4531424 3.1363115 0.5814802 0.8167259 -2.7743056 1.3516669 -2.596678 -4.255828 -4.667312 -0.85909307 1.7238607 1.3069943 2.4373035 -3.756688 0.07673104 2.7878485 -1.8176723 -1.951237 -4.655889 -3.1581042 6.152483 -3.056148 2.5542674 2.1223538 2.628541 4.671554 3.0073905 -1.2541375 -4.793631 0.6038831 6.1097355 -5.5686135 6.1247945 4.1503253 0.38461986 2.8190265 4.84783 0.88181216 -7.3826528 1.5574307 7.910721 3.0031543 -0.71191055 -2.7485788 2.477896 6.700559 -2.863681 -0.28464523 -1.8058296 2.9097908 7.366742 -5.870226 -2.3581626 2.52584 -4.752386 1.5514903 6.5068984 -2.41286 -10.775582 1.9449713 -1.4035984 -0.71166086 3.1408308 1.8420811 2.3149083 -6.1818514 -2.2237055 -0.41498837 -5.452063 -2.5198002 5.5280457 -4.5484324 7.7574553 4.1983724 -2.1449993 -1.4453766 0.77167284 -0.8128979 5.571828 -1.2273303 2.3031278 -2.2519424 2.2390168 0.7904401 -3.0189579 0.2560922 5.4197636 -0.294168 -2.2902699 -1.9479268 3.7400699 -1.8792734 -4.572624 3.8308098 -1.769961 0.1051836 6.053738 -1.883736 -0.7808047 -1.9629397 -2.6527078 -2.1645467 -0.8680605 -2.8166633 -0.46209246 -0.83472794 3.6453135 -5.340509 0.12007894 1.3879529 -0.59542155 3.3474982 -0.1659622 -1.9844949 6.4344153 2.1727295 -1.2976395 5.508693 2.5021327 3.7003965 3.8932106 2.063786 -0.7153295 3.9390507 -2.0326185 -1.9289757 2.008925 -9.060117 -5.774079 -3.3480933 -5.9567842 0.42966008 6.3158264 -3.9215477 1.8690964 -3.9618807 1.2174165 7.146057 1.35675 -3.1992488 -1.5621166 0.58561224 -1.3624097 0.7865213 2.0156794 -0.40950677 0.95264935 -5.991709 -3.0408106 -0.11413093 0.43369302 -0.8149146 5.082549 1.3599542 -3.3101356 1.2682062 1.5716753 3.0244844 6.249105 -1.6069767 -4.0473967 -0.7947713 1.722927 -3.4065776 0.28344882 -6.538087 -0.043076575 -2.5799396 -6.1747947 4.5516047 -4.8598332 0.9742838 -2.9712453 0.11628528 0.06506444 3.921843 2.9388447 -2.7994409 1.3961425 6.2043 8.95452 -3.6484263 3.2396681 3.7021408 0.74600375 -1.0893604 -5.3248515 -5.213359 -4.7036486 5.2999983 3.3484862 -1.9932278 3.6038704 -0.87967193 2.2052326 -0.5465945 1.9350426 2.30964 6.7116804 -4.1994185 2.6519685 -3.2310176 -0.16426629 2.125667 0.43136108 2.9734478	N-ethylharmine is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a ethyl group at position 9, methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, a semisynthetic derivative and a member of beta-carbolines. It derives from a harmine.
23256985	15.077693 10.208827 2.279758 -11.71049 -12.106814 -8.827922 -13.76593 -0.06030474 -9.61088 16.292925 29.91567 -11.045141 11.556437 14.433314 10.2191925 -10.478521 21.20932 -1.5040243 -20.956244 6.114884 1.1278284 -16.432936 -8.904212 -7.919292 -15.581445 1.7176964 13.145223 29.362387 -4.3995094 -17.870579 -1.523528 2.1435316 -6.0513024 8.295869 26.438238 7.1425524 5.3435636 1.9373162 2.3748262 1.0964025 1.9464265 2.0932229 11.582115 -8.609772 -0.3966438 8.086647 -1.4956204 -4.511817 -2.6534426 -3.6668134 15.0754 -2.0910943 1.4535339 4.933534 -0.31530312 7.5578747 -7.421067 9.197153 1.211871 -5.095729 13.438023 -3.1843526 -6.054348 18.011059 -6.017524 1.9451978 6.3140674 6.1180887 6.875327 -15.10185 8.578495 -1.2238604 -20.973446 -3.5890975 -1.986145 -3.7686071 -12.837585 15.974891 10.945494 11.185705 -7.3467197 -0.0039013382 -1.7846496 20.551908 1.9460974 -5.1437836 -9.532524 -12.826489 15.903442 -6.0164824 4.4805183 -0.44074234 5.9856567 4.606297 -3.4596627 6.502186 0.841153 1.1058911 -10.055603 -0.94374514 9.619212 -15.627286 -9.601543 -0.97838646 1.8062397 11.273956 -6.7736645 -7.862546 2.5822737 8.080872 -7.274413 8.330371 -13.176774 -14.726001 6.302569 -9.893325 -8.766893 8.854542 9.139275 19.93588 10.81558 -1.1785729 14.836436 1.4973979 14.315596 -23.707039 14.503705 7.9765854 -5.211639 13.697505 0.87274116 -2.1070554 -19.621851 7.780256 13.688433 -2.0003092 0.4716909 -2.4122808 23.288301 18.350567 -2.3693218 0.29093772 2.2848854 8.12509 7.70777 -28.512392 -15.71228 11.037178 -6.265695 -8.895021 -13.486797 -1.6435766 -15.262556 8.937325 12.528084 -10.613663 -5.1437235 12.181846 17.114304 -10.767477 -11.169667 11.647694 0.07110025 -6.952813 0.4932527 5.0617814 8.141696 17.901196 -11.919586 -3.9002097 -0.32178175 20.607224 -2.9862614 8.451808 -9.640539 0.44062752 8.102492 10.27018 -2.530903 0.6899113 0.15387747 -0.32311964 -17.91352 -2.7017422 1.1323757 0.5562718 -19.039347 4.381946 -4.5493307 0.18986058 10.64706 12.362009 9.235969 -9.056384 15.20355 9.228939 20.01592 -9.064458 10.426176 8.253237 11.01219 7.3628063 1.6092635 7.751688 -2.7604856 -2.186932 9.651232 -10.291352 10.8906555 -3.1137466 -1.1427088 6.3411174 5.7044654 -8.127988 11.257801 -4.8538046 5.4285045 -8.936951 2.129277 4.67579 6.62814 6.3910875 -11.212451 0.5587263 -8.08738 4.4743485 -2.3091116 2.4445531 3.8057823 11.431858 0.59534913 7.6937366 4.314907 -8.822252 1.9823182 -5.9430184 -3.983148 -10.0038 -10.320144 -21.647152 -7.4997177 2.6895697 -5.2540603 -3.8950207 -7.820618 7.965209 -5.302756 6.4248633 -9.026217 4.664707 3.52423 4.5495853 -0.071274884 1.1902626 1.0328034 -1.0120407 9.763833 0.9250548 -2.7908564 -8.167952 -5.469408 -5.811859 -12.821917 -1.5838128 -9.276607 6.0999155 13.509711 3.727685 9.854183 -4.2768054 -3.3438213 -7.0654926 -0.19174899 11.954171 -5.605793 5.112085 -1.3493488 14.232953 1.7469064 -4.7209487 -21.380991 14.614831 -5.4641485 2.4487805 0.9973081 1.6883065 -8.398685 3.08063 12.265016 13.977349 8.759214 3.287505 7.4258466 6.2634964 -7.342298 -10.4847765 0.32298443 4.147575 4.9669833 6.936178	(3S,5R,6S)-beta-cryptoxanthin 5,6-epoxide is an epoxycarotenol that beta-cryptoxanthin in which the 5,6-double bond has been epoxidised. It has a role as a plant metabolite. It derives from a beta-cryptoxanthin.
5283499	6.0950828 13.559326 3.6248612 -12.962903 3.1753833 -13.229204 -5.300906 12.183683 -8.25901 7.053057 13.535244 -15.236003 3.9168766 -5.5148478 -3.5779188 -8.058866 -0.24728334 11.346406 -21.680315 2.021479 -11.085066 -7.6746006 -0.7945972 -23.116428 -7.556689 12.473091 0.13928679 16.827738 -12.489463 -12.754799 1.471383 -8.762926 -2.253641 12.204096 15.939017 11.3611965 -8.124929 26.035223 -2.609403 12.528275 -5.7267895 -13.160336 -3.6749086 -8.325699 -21.318419 0.8812968 -3.4049525 6.857718 -3.026419 11.493557 16.483862 7.3601446 10.480634 11.313507 11.340248 -13.558103 2.0334575 -2.755272 -1.8035791 -8.065464 -3.4596899 -20.883638 4.771274 26.32123 7.2229824 3.1713405 1.7271596 -2.6590462 10.239588 -2.1098423 0.93067 0.12917438 -12.833014 11.145588 -5.0331926 1.8202096 -6.361986 12.997734 3.6612234 6.3078966 -13.346718 -4.070166 0.3575315 13.460508 3.9916425 -1.4574165 7.5888357 8.822436 23.891624 -12.842969 3.7445953 10.079721 11.691491 -1.2078077 -1.4117682 -0.9720537 7.350381 -2.9088542 11.119424 12.312293 12.585354 9.513024 -10.645874 -2.7799854 -17.973194 6.819051 3.8085034 0.16133495 5.945993 17.980227 -8.79703 6.5606394 -17.640562 -2.6786406 3.192211 0.71875024 -4.8411064 7.1604085 12.985905 16.635176 22.00515 5.7868066 -14.960528 -1.7524409 9.670455 -29.66653 18.174036 23.676441 1.7748752 14.545238 22.604147 -10.968328 -9.950965 10.858701 18.180893 -4.595721 8.121874 6.531733 28.272171 2.3778045 -11.456037 1.1402835 -0.45494285 9.7148 24.616674 -30.984678 -9.146725 23.984703 -17.869743 3.5126572 7.861427 0.6620473 -16.492592 4.8572493 -9.256207 9.042577 14.300838 22.955109 29.984032 -3.9939485 -22.060236 4.262145 -13.069489 -14.148638 14.41606 -1.6637989 16.760303 18.206104 -11.955115 13.152715 9.734399 17.560854 -0.7938154 1.7194011 -5.532963 -2.4221857 30.706617 10.606586 -21.187878 -23.567791 3.0579348 1.6141789 -11.037264 2.499306 15.396366 10.025823 -3.1621573 0.5108788 10.748187 14.9892845 5.9464273 26.526836 -1.6099738 -3.725648 -1.3342861 3.4572396 4.868151 12.379748 7.240311 2.1560345 -16.635809 -2.388135 8.008438 8.370887 4.9759827 -11.433308 2.8748546 0.25349632 2.508864 4.648596 -7.6642046 -1.395027 8.771574 -15.985179 0.82838595 -0.56657547 -12.196131 -2.8530688 21.777369 -5.5599995 -8.426851 11.740007 -12.141604 11.196793 -36.075596 3.5824265 -12.334261 1.8161404 -12.75354 13.201543 3.1943142 7.8421245 -11.6188755 -11.136485 2.3525503 1.9684858 24.356762 -1.1903367 -10.117144 -1.1737708 -0.84235036 -3.8708954 6.2948275 -5.7897058 6.9043174 3.7683907 2.5961475 -5.1162243 -6.6042953 15.099361 12.854441 -0.9801171 -2.5496414 2.1253579 2.9737046 -3.9259205 12.492507 -17.728636 -11.419513 -6.46389 3.92232 -12.201627 -0.75561446 -8.922676 13.256409 -1.4403257 3.323276 -10.280075 14.836987 -8.566132 -10.1512985 -5.0309386 5.394208 2.9593453 5.8819556 23.730303 -8.409151 -11.909922 13.088084 -6.996182 -8.704459 -2.9098015 -7.473134 -3.6381433 17.870487 5.867912 4.84218 -5.1952195 12.820236 8.602356 18.317953 1.7842813 13.449229 -3.1723478 8.075288 -13.795966 7.465367 0.29830754 8.610702 11.350864	{1-O-hexadecanoyl-2-O-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho}serine is a 3-sn-phosphatidyl-L-serine compound with a palmitoyl group at the 1-position and an oleoyl group at the 2-position. It derives from a glycerol.
10391691	8.123393 10.142232 -2.0050976 -9.438881 -5.8135858 -11.407248 -7.8779197 2.6310499 -6.958992 8.71351 16.157139 -8.830925 8.195596 6.5585375 3.2206194 -6.6020427 11.686703 0.79140544 -17.956072 7.8755755 -4.3833394 -12.531994 -5.690041 -9.129308 -7.223741 -1.0436217 8.899589 18.10409 -6.5311527 -9.255606 -1.9094441 -3.5279086 -0.8260156 9.975522 14.496446 9.046916 1.0970286 5.270906 2.001385 4.053551 -0.58257174 -0.8376333 3.8765366 -5.0670915 -3.2837238 -0.2643397 2.2968643 -3.7584472 -3.6962016 3.6476932 11.208476 2.515306 3.4971626 6.5444517 -0.33737335 3.4340587 -4.3372364 2.6341434 0.14956447 -4.9128184 2.7372465 -4.5876455 -2.9013326 9.926195 -2.1299455 4.394 5.828079 5.399254 2.8423622 -4.315728 7.183791 3.1213553 -10.968991 -0.7164229 -1.8248632 -2.6069818 -10.970262 11.527651 7.733365 11.845115 -7.3670583 -2.723832 -2.355596 14.490612 3.8938985 -6.568544 -5.0604577 -5.879511 16.666893 -6.5378547 2.1457033 0.47741503 0.46086907 4.45188 -3.6151125 4.6735964 0.9422804 -0.38203955 -6.339275 2.6307957 6.654887 -7.727955 -11.369213 -3.3414266 2.2445717 4.8322563 -5.3784103 -4.6280212 -1.0597372 7.4162955 -7.5437164 -1.7179196 -7.791944 -5.419543 3.973597 -3.8009224 -4.213975 6.5825024 5.3165483 13.444643 8.002965 -2.6467206 2.7343814 -0.8451189 10.48412 -16.019087 14.779317 9.311352 -4.7454896 9.172844 8.754533 -1.745483 -13.772874 7.6969614 13.24428 -1.3324974 1.1863797 0.7157279 14.501552 11.741185 -2.274101 -1.6168369 -0.39914325 7.2340865 7.2841206 -16.129679 -10.245811 7.7519717 -6.5894337 -3.724125 -2.4129221 -2.8204272 -12.325656 6.723717 3.711473 -6.4351873 1.9261804 6.3439627 8.176381 -5.976866 -11.132094 6.991683 -3.7980468 -6.487521 4.4140863 -3.264388 11.227619 11.76957 -8.025517 -4.2360587 -3.9679177 13.116843 1.4515476 2.3284483 -4.8615375 -0.63181233 9.016398 6.9007154 -6.223478 -1.3395582 4.80284 -0.34368002 -12.453154 0.41092247 4.168509 0.94606006 -10.858562 2.8581192 -2.244277 4.380642 7.164228 8.937688 5.7526193 -5.592552 2.5378346 3.8844974 13.965943 -1.1783175 5.3597417 3.1341844 3.3253942 -3.7285235 3.2077975 5.767682 0.1982387 -1.1322005 4.4635215 -4.876569 7.1527324 1.2266748 -0.5201738 4.9745846 5.0017858 -6.228028 8.0349245 -0.7167616 -1.8073728 -5.044459 2.2615683 1.5894499 2.1415067 4.8067746 -7.5750923 2.9264371 -9.466085 3.347156 -0.443344 -0.98674804 -1.8888237 3.7833326 2.657576 4.644071 2.9329052 -5.53603 0.51243687 -0.8695297 -0.3981269 -5.500068 -5.830132 -11.77145 -4.995167 -2.6220276 -3.7717028 -3.8188965 -2.1836643 2.8147266 -0.85354483 0.8957096 -4.723242 2.7932904 5.615178 5.602295 1.1720275 2.1229362 -2.8410428 -2.9589171 9.292628 -1.0252343 -0.8231187 -3.976227 -1.5858226 -8.139788 -6.772212 -1.7508049 -5.5132985 2.5386899 9.184412 2.686116 7.2032447 -1.8298609 0.3043843 -5.6152806 0.30331323 11.08357 1.503274 1.5684555 0.75308394 9.148965 3.2983797 -3.6599872 -19.030752 3.6967819 -5.7193556 5.8095107 6.029034 -0.84538126 -2.8722513 0.9076033 10.85208 7.4074426 6.964079 0.6035802 8.460295 -0.06764869 -2.4299526 -10.173269 3.9673295 1.3839737 4.1916003 7.240692	TMC-1A is a polyene antibiotic that is 2-amino-4,5-dihydroxycyclohex-2-en-1-one in which the hydrogen at position 4 is replaced by a by an all-E-6-carboxyhexa-1,3,5-trien-1-yl group; in which the amino group has been acylated by a (2E)-2,4-dimethyloct-2-enoyl group; and in which the carboxy group of the resulting carboxylic acid has been condensed with the amino group of 2-amino-3-hydroxycyclopent-2-en-1-one to give the corresponding carboxamide. TMC-1A is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is a secondary alcohol, a tertiary alcohol, an enol, a cyclic ketone, a polyene antibiotic, an enone, an enamide and a secondary carboxamide.
54840	-2.0680559 6.0278897 -1.2749426 -3.8968973 2.0504804 -4.450235 -7.4944005 2.316509 -5.7523656 2.1062827 5.7318563 -4.842818 1.8377128 5.3698883 3.2754705 -2.2003906 0.7667408 -0.41159487 -8.160805 4.649653 -4.254303 -1.126188 -0.50148726 -6.200129 -1.0130252 0.33031175 -0.20643327 6.84663 -1.603351 -5.9576693 -0.21452768 -2.2195578 1.5365053 3.3563166 -0.29816756 5.1672363 3.0360303 3.534142 -1.9057257 0.35798183 -3.2148118 2.38684 2.3849454 -3.7706203 -3.3699644 -4.000925 6.261494 -3.144787 -0.25000113 3.7863138 6.393696 0.17709616 1.9774601 0.720251 -1.7082505 -2.4386966 -0.17601013 -3.1748705 -4.5485525 -0.28889248 -1.6338215 -0.115231134 1.893368 3.373712 0.079365626 2.1769645 -1.5799624 -0.4511695 -0.9095336 1.8067976 -0.7415452 5.021359 -2.6432202 1.9671335 -2.2646852 0.66858435 -3.3292742 5.413617 4.1920505 6.9074545 0.70435125 -1.6792024 1.5675685 1.2343736 -2.6603801 -3.5528798 2.5831714 -2.9955878 8.738255 -0.14380151 -2.0748687 -5.894935 0.7690368 2.4401915 1.6167897 2.4809258 -1.2139323 0.44476986 -5.0445113 1.2067925 -1.7658883 -2.2642248 -4.325186 -2.9418626 1.7860364 1.5175399 0.22647098 -4.6659656 1.7344745 2.1393788 -2.2842472 -5.789158 -5.648935 -2.141465 5.482663 -3.990212 3.8282871 2.7088232 -1.2287493 4.1207147 1.130091 0.09821382 -4.23193 -0.79955065 6.5608625 -7.5539484 4.485139 4.774292 0.6133429 1.3685707 6.113652 0.14345887 -6.8068995 3.0298388 3.657456 1.6629958 -3.7975497 -4.4576216 1.8300624 3.0045106 -2.687274 -0.19482197 -0.4493123 3.255005 9.403824 -8.160552 -0.50870943 1.7923692 -6.1572833 2.567825 7.287204 -5.0988955 -10.233669 3.5768855 -0.8230953 -0.02465646 2.8978143 0.5070253 1.5086138 -7.369029 -1.5730312 -1.5723367 -4.915789 -3.8399336 4.7316175 -1.1121131 8.071614 4.941775 -2.66792 -2.9630716 -1.1925465 -1.1532366 5.1557503 -0.2342456 2.8810453 -4.6434174 5.5553303 1.2622361 -8.448792 -4.0429764 7.451915 -0.043588486 -3.7121925 -0.14975972 4.5254745 2.4219983 -5.909528 2.7215257 -1.4932339 1.6851847 5.2561493 -0.79480857 -2.1156034 -3.3060265 -4.1538296 -2.454813 2.1638885 -0.11342066 -0.10935014 -0.51927966 0.8960861 -7.5825477 2.5531237 3.5140507 1.3421422 -0.3924538 0.34993333 -1.4097124 5.3641896 3.320517 -1.197887 5.810328 0.973174 0.8749753 2.8098247 1.3990481 -3.9641783 4.6938124 0.6104334 -3.146427 3.1342776 -7.0291166 -5.4569144 -2.7330484 -8.253918 0.5308642 5.749345 -0.7937643 0.14217332 -0.83835286 1.1976218 8.803815 0.5218551 -2.7087407 -0.9839147 -0.2740214 -2.5600953 1.1335821 0.7814723 0.071606144 0.38183713 -2.6685288 -1.1957082 -0.80994385 -0.12276234 -2.518897 1.7192044 -1.2739573 -5.2649536 3.5247064 0.59981054 6.2300615 5.5177417 -1.326615 -4.863794 -0.5698248 3.2357872 -3.5707364 0.00937558 -4.1631107 -1.0163096 -1.0400507 -4.7980466 1.5418986 -3.4818614 -0.894278 -2.006745 0.80221033 0.90721965 3.5606446 1.6283797 -3.1080368 1.0831602 5.1176085 9.935701 -4.972928 2.8857546 4.381544 0.812197 -0.4662611 -6.8957734 -7.3338685 -5.6821733 6.936378 5.109016 -1.1776801 4.0478206 -0.0028320774 4.0970573 -1.1762663 2.4572074 2.4828174 5.805425 -4.1340556 1.0913067 -5.189606 0.10268308 1.7367572 -0.14330336 4.3363185	Atomoxetine hydrochloride is the hydrochloride salt of atomoxetine. It has a role as an antidepressant and an adrenergic uptake inhibitor. It contains an atomoxetine.
72193796	10.127684 28.105886 6.2310257 -15.244062 8.176536 -30.877745 -8.429502 20.026073 -6.1535764 20.702063 27.258724 -24.718437 2.7800303 7.181273 5.954959 -12.358806 9.09173 8.978647 -46.935207 14.874168 -23.22281 -20.271942 -17.053122 -32.832733 -21.515121 17.123812 5.981757 32.055458 -14.869408 -20.421923 1.6188374 -7.353656 -0.7059156 22.06156 34.06987 17.728197 -0.6682966 36.21988 -2.7223506 12.129682 -11.82085 -14.289288 -7.750265 -9.598655 -32.40017 1.954531 4.5125556 4.2687974 -4.7467875 18.433525 30.802422 7.788732 21.886877 18.733685 23.097387 -16.28165 2.7599063 -0.10173024 -6.296265 -18.961082 3.414923 -28.260254 11.5437565 35.380543 3.37899 0.07807729 5.8692145 0.13986355 10.569322 -5.890612 3.4411216 3.1522527 -26.133923 16.292654 -2.8240628 7.3351107 -19.182146 20.616898 10.240241 9.045889 -17.391872 -9.0065 2.8681517 22.807127 5.263226 -4.3343596 14.543975 7.8597417 33.509796 -21.335133 -0.53883165 5.597451 18.51298 -0.67928946 -6.8966904 -2.7947078 13.392592 -2.2869852 11.641523 13.131585 17.690582 14.482551 -19.576868 -3.5093238 -13.191305 6.660785 2.104022 3.98021 14.291407 34.038788 -24.85407 2.2520113 -26.394434 -7.5442324 13.807476 -2.3948772 -10.831777 11.387164 23.05155 27.698317 36.66683 3.0968893 -27.37622 0.117590204 20.853344 -46.154648 39.43136 33.320198 -8.261836 32.72843 29.52707 -11.404496 -23.053167 23.624655 37.32201 -6.992117 13.980806 2.6309717 44.148182 17.589468 -9.862247 -4.493101 7.7761235 23.149172 41.493256 -44.77127 -13.539836 41.422783 -35.923145 3.961442 17.946596 -1.9707786 -35.290783 8.594705 -14.443283 10.731523 23.51366 34.867702 44.837826 -14.076294 -28.005047 7.3860235 -27.0865 -18.877132 22.000187 -7.69171 35.008408 26.348953 -20.017519 7.88885 9.23616 23.448778 10.58069 -3.4202323 -0.5097661 -4.409882 42.851482 14.068063 -18.080627 -18.348257 2.1742206 0.78271794 -12.968017 -1.439517 26.754597 7.5668774 -6.215294 -5.7949977 11.709103 11.114072 17.92069 29.23361 0.6556819 -6.553485 -2.7919626 14.199866 7.37362 4.9899726 6.5632067 1.6817255 -12.850595 -9.464247 16.560469 16.65153 8.390887 -8.085035 3.2234747 -8.116949 14.074544 10.687714 -1.5844679 6.3504195 10.704252 -11.228505 3.3060157 7.483778 -9.870271 1.8177731 23.582184 -9.222758 -9.873036 3.8605394 -15.386297 13.991389 -43.36097 -4.0244617 -16.931438 0.0041035935 -7.0976176 9.364007 3.5215364 15.176234 -11.644235 -12.414364 2.1535184 1.8169712 34.068146 -5.419803 -13.219239 -9.018557 2.605237 -4.1114793 3.1446602 -9.202514 14.995882 6.134748 0.7919509 -11.252445 -10.37994 15.307912 25.425112 8.297928 3.5389123 5.0101933 1.4115556 1.1493995 16.558823 -28.887499 -18.288958 -9.581784 1.1985466 -17.073969 -7.559746 -9.266287 12.808722 -2.3748286 14.795753 -6.7557707 21.525517 -10.513641 -8.398171 0.7001282 11.34011 0.6279683 20.040167 25.125984 -7.9357867 -15.453833 12.816515 -5.931176 -8.241519 -2.3633018 -13.465577 0.44778872 24.447315 0.18573162 2.316343 -10.457093 18.693602 5.088357 22.092138 -1.1471784 22.565447 -6.618156 8.628867 -23.858482 4.9661736 8.718351 9.805466 12.354897	(3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA(4-).
86289147	5.625613 15.431121 6.2640367 -13.091787 3.3349864 -19.940224 -4.3398037 10.58776 -3.030892 8.48225 11.822423 -16.091145 -1.2999483 -1.1445234 -1.1196847 -7.8438907 2.0454366 8.37853 -28.552458 4.248933 -12.912038 -12.859637 -3.0826657 -24.386833 -11.07903 14.773656 1.8220085 19.155693 -10.268768 -13.033851 1.8075643 -9.589318 -1.7257817 14.784082 23.186415 10.203079 -9.368626 28.958231 -2.5613394 12.919634 -10.810495 -14.660774 -3.7636178 -7.2869754 -21.241974 1.1290445 -3.8552945 9.256449 -3.5557017 19.437239 19.532972 6.272725 15.914948 9.796914 17.385885 -13.984976 0.3296239 1.1784344 -3.1089633 -7.252888 0.0261406 -23.583263 2.5846562 25.911648 7.4845963 2.1000407 1.7095698 -0.81752044 8.360451 -8.216979 0.52518463 0.21904638 -14.672981 13.122401 -3.6738262 -0.6635546 -11.75155 16.899235 3.6031165 4.7253118 -15.225305 -7.72799 -1.830473 13.521315 4.8797464 -0.5630706 12.24958 8.462753 25.947023 -13.901445 4.77022 9.803653 11.357042 -1.5319729 -1.1449296 -3.2062802 10.93824 0.051922463 12.190739 10.957175 15.2109165 9.045586 -15.901777 -1.9604274 -13.293503 9.309413 3.7330332 1.7687854 8.087344 19.096928 -12.746641 10.813115 -13.946576 -3.412383 9.009995 -2.8719049 -6.4402122 8.895133 17.056362 19.19045 27.109041 5.9918103 -18.049969 -3.0118022 10.535549 -37.247852 21.779696 25.888277 -3.3415754 18.67201 21.086847 -10.34531 -12.840805 14.387951 24.925491 -2.7245216 12.04776 3.4912484 31.322231 7.4498043 -14.670127 1.8033469 1.3365984 9.287633 30.738298 -31.034855 -11.515013 27.951786 -21.742094 3.3859081 11.416949 2.710472 -19.040445 5.3463354 -8.978388 9.848592 20.251019 24.58897 36.668343 -5.4380302 -27.506477 6.507454 -15.126313 -13.644544 16.550915 -0.7512073 24.27794 20.379871 -16.197138 13.341635 13.835617 22.453817 0.498136 1.5380054 -5.438816 -0.8430178 30.593115 13.940859 -21.161629 -21.824755 -2.64265 3.7997556 -13.550617 2.1750183 12.961021 5.9307804 -0.7815449 -2.1023293 10.433014 14.5891075 6.951974 28.530775 -1.9505899 0.59915805 -1.2189268 5.352718 5.0893116 13.513453 7.748486 3.774567 -13.58591 -2.4412293 9.749612 12.644793 7.027567 -11.4410925 1.0731382 1.4048445 2.8838048 7.7685976 -7.644012 -2.136755 5.9767904 -17.282724 -2.5904257 0.9192924 -12.693829 -2.8873408 22.137182 -8.922283 -8.097274 9.620051 -11.0180855 13.536422 -34.694588 -1.3267771 -13.742456 1.2274047 -9.288571 13.0723095 3.5415518 6.501523 -9.199932 -8.789597 1.1522214 1.832609 28.786022 -1.4047755 -13.537127 -1.8048615 -3.7401927 -5.585729 5.0942297 -6.2341037 10.860842 6.88512 3.7153165 -6.553018 -6.83343 13.462421 12.699568 -1.2040262 -5.192249 5.2471614 7.5960526 -0.15199205 11.014575 -21.338354 -14.878213 -4.858672 1.000613 -12.2908 0.91557837 -8.6145115 13.662346 -1.8692436 4.0265822 -9.795389 17.635391 -7.672623 -9.85967 -5.101903 4.4720073 3.294047 9.592935 29.860363 -8.248985 -14.318338 17.169727 -4.479625 -6.349016 -4.3723254 -7.665452 -5.177434 20.665863 4.6428256 1.8430383 -8.756332 15.155666 11.254366 16.927488 2.0012197 19.592787 -2.2091136 9.738765 -18.703169 7.7588105 -1.9481189 11.354345 11.647339	1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as oleoyl. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol.
72812	-2.7380662 9.24309 -2.8084333 -4.0847917 3.6960883 -9.927111 -12.544661 6.3393703 -6.119523 4.5297775 6.500063 -7.8479004 -0.0028031096 10.946073 6.852031 -3.5903642 1.9796079 1.808464 -10.925262 4.4605203 -7.9326925 0.32625604 -1.8345166 -6.7613325 0.5319653 -1.3432369 -3.8063788 7.6337643 -1.9006057 -6.3353724 -2.3645754 1.2833011 4.194243 0.9559863 -0.5234216 5.244343 4.081514 2.5104885 1.8270645 -1.436548 -2.9543939 3.9970708 3.1961977 -4.7518315 -3.6880252 -4.33046 11.678074 -4.920845 -0.44305983 2.4635065 9.726773 -0.53604954 4.338077 4.9631476 -4.96546 -2.6776204 -4.148641 -8.388696 -7.9296713 -0.35808492 -1.7921598 0.91069525 -1.0101988 0.3150185 -2.8551116 4.4003553 -3.7850084 0.13676576 -3.74681 5.863067 -0.7733067 2.9501004 -2.717197 0.31477237 -1.9927387 -0.09215918 -5.697959 9.471635 7.641265 9.941143 4.593576 -3.6094427 4.3119807 0.72643346 -5.2505035 0.015269861 3.613346 -5.749096 9.229818 -3.8005385 -2.1924675 -12.459383 -0.6663108 -0.55912703 1.937425 0.17464626 -3.1236486 0.018647261 -9.543272 -0.16448203 -7.084938 -4.141064 -5.9251447 -3.3220568 6.3931475 1.0048658 1.4495845 -6.08611 2.7247279 2.3355992 -3.3295095 -6.8209844 -6.755004 -5.1362677 10.057172 -5.7022038 6.3850727 2.9717388 3.8917134 7.3820453 2.6478574 -2.1457682 -9.387966 -0.563094 13.570457 -7.0483513 7.098148 6.668761 1.4109205 -0.18165424 6.9221544 2.0686035 -9.494722 1.8007255 9.5111475 5.844921 -5.5293994 -10.588008 -0.69102687 8.193193 -1.712339 0.26159412 0.3506909 7.2836757 12.998941 -8.409734 -2.1313465 0.79451025 -10.45136 2.1007574 16.354012 -9.208777 -18.091463 3.1616247 -3.0618153 -1.5652833 3.2497878 -0.15623862 0.8881664 -12.394929 1.8501676 -0.9969293 -7.5564437 -3.5338252 7.5073385 -4.2919326 14.1966 4.0669317 -2.2325344 -5.3718643 -2.220334 -5.202042 10.364456 -2.8333926 6.4390697 -6.721876 3.642993 -3.9274716 -6.369107 0.44843242 11.100781 -0.8653141 -5.1817727 -3.754313 6.688812 0.9312749 -10.994409 4.4550266 -5.124923 -2.0335155 12.481034 -5.930473 -1.8546705 -4.6283197 -9.092256 -5.1863585 2.836886 -1.4825249 -1.7841215 -2.078244 4.0766525 -13.990394 2.2197897 3.878962 1.1519558 4.478688 0.8055505 -4.460411 11.999846 3.6320374 -1.303592 13.084375 3.645579 6.942033 6.992196 3.7444456 -2.9195728 4.8702 -2.1551461 -5.584548 3.7015092 -17.268627 -8.714916 -6.531743 -9.332162 1.5616763 11.635158 -4.9175735 4.175847 -6.9866767 0.8946729 13.104226 5.2878847 -3.4227667 -4.4270797 -0.08213005 -3.9717457 -0.4236321 3.6357102 -1.32207 -0.23842832 -10.167131 -7.183686 1.2450587 -0.9662002 -5.0863523 6.244994 -1.2027467 -7.5954423 1.8690652 2.923312 7.68477 8.372668 -4.263729 -4.84021 0.99761033 4.7683043 -6.022357 0.11534215 -10.898658 -2.9844837 -2.6674564 -10.751887 8.0453 -9.775942 -2.5196023 -5.1611695 0.5875124 -0.47849518 7.802245 3.9850974 -1.5561508 2.7123225 12.036837 16.391708 -7.0229373 6.050927 7.154829 -1.2313039 -1.1466801 -8.499022 -12.444298 -5.0335717 10.520224 3.4233198 -4.6284924 7.2706437 -2.6928906 5.0999575 -1.9317509 2.0050213 4.598298 6.7530737 -4.6469827 3.0610418 -3.6163917 2.3891578 1.6186723 -1.3930666 5.4746785	4,7-diphenyl-1,10-phenanthroline is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two phenyl substituents at positions 4 and 7. It has a role as a chelator. It is a member of phenanthrolines and a member of benzenes.
10887707	-16.1559 3.5915418 -20.610739 7.5196404 -22.30863 -17.842705 -4.5087833 -4.9983783 0.2510091 7.853949 1.0408826 -33.041218 -3.9043238 27.254478 -9.976355 -3.0765696 12.406464 3.9141824 -30.574806 8.619895 -20.710491 -9.087977 -12.275907 -14.188387 -15.197968 -0.79928637 1.9956465 32.74448 -14.995827 -17.61506 3.878869 -17.964819 -1.0936282 23.950184 27.792288 7.8868933 -5.2684565 -10.7532215 -21.97604 4.9185615 9.221222 2.3266842 -8.296813 -10.800889 -24.037914 -15.248064 10.944798 9.882841 16.65661 13.513397 14.960011 -6.987563 10.962002 10.547124 -6.0547094 -1.9487824 2.1451375 -3.706444 -9.332154 -12.120502 -0.78859186 -10.322087 2.9751544 28.08867 -8.743518 -5.8615837 24.891718 24.24509 2.4318807 -0.02913811 -5.863889 13.235498 -22.676245 -11.742364 7.7710257 -14.842671 -22.14327 29.446852 21.526142 25.502234 1.0676497 -3.6569858 0.05400469 31.743084 3.2441452 -5.991035 16.178326 -5.1228366 39.123413 -27.001673 -8.712183 -6.918461 7.8601165 2.8158796 -17.769814 31.640749 0.9443232 15.164332 -1.5698924 3.0853367 -3.1414402 -13.595973 -23.099634 5.293048 17.624271 1.8588939 0.17214906 -3.014363 -12.652833 30.113415 -10.371454 -21.391539 -32.465683 -15.992816 20.277075 -3.8205633 4.7428493 10.793848 17.853148 21.437326 0.9195603 -1.1367742 -14.5903845 4.952189 16.7764 -29.872902 42.590317 20.397295 -0.3211909 25.76335 29.144535 -17.73074 -28.644665 15.175285 31.069788 -2.7331417 15.814768 16.497234 21.32248 21.110874 -12.388718 -10.752019 -8.140217 15.424135 30.344664 -11.916525 -11.524309 21.78704 -16.186762 -9.345776 1.420766 -13.612045 -56.37676 12.529363 0.25732496 -18.37229 17.29712 13.582128 19.777828 -19.555775 -14.164954 12.956778 -38.766113 -13.858325 1.5579166 -12.425496 35.082695 26.044268 -15.304503 -19.170109 -4.5910835 31.407654 18.160934 0.47276843 -9.875104 -21.341154 15.356172 39.761307 -18.867184 0.25523052 3.7143204 1.7925811 -11.247929 -13.870304 19.288754 -20.363916 -5.2885 26.86448 12.981126 11.332912 17.153376 17.301601 10.188035 -8.841658 3.9780014 10.537622 6.3525352 3.484016 3.814952 12.759134 7.0489893 -16.382893 8.699606 16.09689 3.0301118 11.820273 11.616931 -23.51501 2.2366972 -2.3995523 20.286951 -4.2451363 6.796364 6.2137494 5.6056123 14.953054 8.420805 0.39775085 -12.636326 -1.8094797 10.728917 -32.6172 -9.2109995 -3.7321286 -37.017372 -10.806057 -4.2260876 -10.187023 -14.793631 2.0199811 10.0737095 11.938286 4.44757 -2.8716412 10.921168 -7.64142 13.04747 -2.7197185 -1.3130243 -10.030731 -8.058339 -11.824687 -2.8420887 -1.1393541 3.4528635 -3.602725 1.8065338 -1.3315917 -10.002025 -3.4780285 32.288395 19.825747 -5.489591 8.824399 -14.4350815 6.75956 12.638155 -11.922623 -3.201481 0.18947546 -2.0727549 -8.902213 -31.224577 -3.754988 -14.18695 7.485281 6.3687572 4.896333 16.019875 10.5069475 8.743422 -32.163853 -13.50635 17.59006 18.720232 -9.419553 6.2470694 10.410382 -10.941896 -24.877436 -43.214806 4.2897286 -22.17176 19.421833 22.512465 -9.286913 -15.421319 6.1490026 26.998564 9.442109 5.8417015 -8.462746 39.665108 -23.108599 -6.538174 -27.594368 1.9171495 1.1487867 -5.8256984 9.758818	Cyclosporin A metabolite M13 is a cyclosporin A derivative that is cyclosporin A in which the residue-9 N-methylleucine moiety has undergone oxidation so as to introduce a hydroxy group at the carbon bearing the two methyl groups, while the residue-4 N-methylleucine moiety has undergone N-demethylation. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M1 and a cyclosporin A metabolite M21.
76123	-1.5160114 9.504989 -7.961714 -4.1757355 5.680384 -8.17588 -14.516986 3.8328426 -16.49229 11.73137 13.050075 -15.107909 3.2359228 14.065066 10.770809 -5.637302 3.495387 -0.38332045 -19.20081 7.6633267 -8.491996 -2.2312398 0.99956185 -9.956604 1.1700846 0.8529477 -4.9197927 8.636435 -1.1377852 -16.57682 -1.0558612 -0.09877166 -0.5737029 7.08388 1.494369 5.907099 0.23141575 8.678507 3.158823 -1.1502335 -5.1533394 3.6934042 0.28027254 -5.922033 -1.9043226 -0.9786673 13.869596 -10.193577 -2.8012698 4.2215443 12.326235 -2.0007405 6.9751263 4.7550907 -0.7564502 -2.7153845 -7.453456 -8.669249 -10.195135 1.0261229 0.59051704 -1.2705438 -0.1370455 4.728173 -2.7838418 5.7421093 -1.830646 -1.4617202 -6.125307 4.416754 -0.4350925 -2.4828477 -6.099279 3.1378987 -4.0666428 -1.7204517 -4.885971 7.9475255 14.33295 10.699672 5.478816 -6.783482 0.2397697 3.2481863 -3.290345 -0.71802247 4.77131 -0.9826198 11.569317 -2.2444284 -0.30204707 -9.814191 -3.8020172 -1.0988548 3.1519456 4.2590103 1.1122414 -2.9038363 -5.340198 1.4936428 -8.111624 -8.460381 -7.157836 -0.85639966 5.1536813 2.8385546 3.6549327 -7.8881593 2.0898619 5.1072593 -11.530248 -1.5054806 -12.902288 -8.321528 11.653449 -2.9775946 7.3998146 5.813433 -1.9405167 11.099473 7.2661614 -5.859355 -7.2716675 -2.8045325 16.5547 -12.723976 10.096799 12.906082 3.3879972 6.225334 11.430723 -1.6365397 -15.08375 5.5017657 8.400641 4.9179425 -3.6279893 -13.65822 1.1891538 5.327473 -8.171373 1.5138289 0.4659343 1.8736231 15.864376 -6.5976377 -1.7090517 1.8778203 -11.048385 2.0858936 15.771781 -12.311632 -19.942913 3.3715725 -5.305544 -4.9786024 3.7190466 -1.0856577 3.6990154 -12.281092 1.3464694 -2.1129913 -11.184668 -1.7511414 13.425918 -2.8944235 17.203907 10.141895 -4.218919 -2.5654564 4.134956 -1.723517 11.709949 4.052028 8.375176 -5.0937204 11.196879 -0.8897601 -14.607403 -0.72064245 12.371141 1.7322335 -9.365613 -6.21765 7.0383463 0.4921745 -16.004206 9.0316925 -4.2190566 -1.893842 16.013721 -2.6396554 -2.0110183 -0.91718817 -7.5005097 -6.636111 4.351076 0.24851759 -1.0395393 -0.9573052 5.9113164 -19.825617 0.49420246 1.9774461 4.090286 2.8695357 2.7926567 -4.23733 12.700462 5.4750743 -7.8113422 18.734434 10.623556 5.9204526 10.7371235 5.665475 -2.2561326 9.077372 -2.5539193 -7.5772967 1.4944396 -20.808428 -10.633423 -5.9855638 -12.81415 2.2189167 13.853532 -7.4503174 6.2663517 -7.1564627 6.0365343 16.353148 3.2789607 -4.7133756 -3.1435888 4.507645 -7.973242 -0.8756684 3.5673447 -2.2570229 2.192219 -10.746071 -3.783239 1.9533792 -6.6039267 -4.0232615 10.055847 -0.56239647 -7.6463695 7.702742 2.2220862 9.494728 11.342185 1.0375991 -6.70315 0.5270002 5.1263857 -4.913125 0.10336011 -13.556467 1.8942798 -3.1308196 -11.105578 6.481792 -9.661745 2.1278968 -5.529611 2.322298 2.2052333 13.042367 1.6511478 -4.020661 4.0963564 15.251833 17.208237 -11.827253 5.7105856 11.992818 5.8139496 -3.0687892 -11.798577 -15.323888 -4.6347775 14.060756 6.588453 -1.6129967 14.726838 -5.6142855 3.4649725 0.38769424 0.3802573 3.6633906 10.747333 -5.4434667 5.806771 -7.9175563 3.5653665 7.578563 3.0978074 3.8983188	Janus Green B chloride is an organic chloride salt. It has a role as a dye. It contains a Janus Green B cation.
5283587	6.07023 11.69988 3.7772243 -14.53266 4.924933 -11.967875 -4.995987 12.81341 -11.057931 7.3910975 13.449189 -16.198818 2.2957935 -5.23888 -2.7165494 -7.987042 -2.5951872 11.467383 -20.90808 0.6123495 -12.724038 -9.283966 -2.0176802 -25.493032 -7.26721 16.284088 1.8821354 16.397148 -12.0613365 -10.590892 2.6651273 -9.122421 -1.3701829 12.174575 15.309939 12.548854 -9.25177 27.64687 -5.5098476 13.117983 -5.2410226 -18.016592 -2.3414133 -4.760212 -21.098736 0.021321282 -4.2374945 6.1428995 -2.1028302 12.316674 15.642585 8.072829 12.484325 11.59812 11.43683 -15.06844 3.0467246 -1.4797546 0.14892572 -8.531188 -2.942425 -22.41633 5.028659 26.497227 12.113644 1.5302458 -1.3197415 -3.2290444 7.1332526 -4.316 -0.70920336 -3.048899 -11.095576 12.4157915 -3.878005 2.4074075 -3.9136536 11.730001 2.3131976 3.4353554 -13.840392 -4.009535 1.3901536 14.289453 3.0762048 -1.3844693 8.487612 5.853014 24.995113 -12.095767 4.8510184 12.242348 11.923421 -3.453321 0.90710104 -1.107109 4.704939 -0.6404492 11.215865 15.837363 12.719704 11.132703 -11.228593 -1.8804208 -16.59717 8.804421 3.2490091 4.4176774 8.577573 19.147074 -11.55873 9.685567 -16.333212 -3.3921113 4.233118 -2.5604684 -5.2834682 7.7574115 12.806047 19.611965 24.371267 8.346305 -16.970503 0.2337073 9.741362 -29.624033 15.918788 23.005524 1.6811274 13.807444 23.278679 -12.428819 -8.829522 9.784084 15.965657 -7.128582 11.192281 4.6148577 27.646145 -0.955518 -11.918637 2.4503264 2.1287682 11.1601305 23.586683 -31.159145 -10.463823 23.93129 -18.386816 2.8173764 8.372227 -0.60842407 -15.204047 6.2004476 -11.666632 8.01825 12.454242 22.60478 30.35489 -2.5514553 -19.672962 5.1825247 -13.785072 -14.89033 16.252378 2.2168128 13.8633585 17.71334 -10.094791 13.521569 8.282578 19.857485 -1.8788681 0.1643022 -6.1981597 -2.0208244 29.845705 11.006954 -23.514864 -26.261623 1.4491743 3.284222 -10.341664 3.163183 16.111773 10.153275 -2.498891 -0.6946796 11.194619 17.706701 5.651236 26.052074 -5.1312776 -3.2088642 -0.9537809 4.557936 2.7331753 13.070382 9.0524235 2.192896 -14.050642 -2.9077122 8.711315 7.1580663 4.9982657 -14.472012 1.2085071 0.512257 2.0080583 2.1263666 -7.139444 -1.8152758 10.581136 -18.10835 0.18304712 -0.7062133 -13.991524 -2.1182575 18.890463 -7.5148077 -8.432694 11.144201 -9.577303 9.841981 -35.24811 3.1990883 -11.572011 0.48535067 -13.735058 15.743509 -0.6910233 4.344812 -11.886633 -7.977108 1.1578975 -0.9510605 22.233175 0.13579401 -9.688004 1.2049738 -1.6641278 -6.749891 7.2416935 -6.3808217 9.396515 7.8665934 3.0068731 -6.871908 -7.2102385 15.88229 12.227918 -1.5908257 -1.5915415 5.335205 3.0507188 -6.5165944 11.985477 -15.826264 -14.502669 -8.106684 3.611644 -11.411906 -2.0187933 -8.889043 12.395795 -1.301507 3.7826328 -13.257827 15.745748 -8.037222 -10.423128 -7.0280085 2.774626 1.6582193 2.9610958 24.202496 -8.926909 -10.151228 14.904929 -7.889848 -8.507769 -2.491261 -7.25257 -3.3018303 18.605537 6.9958277 3.3033032 -1.3175553 13.503658 11.0992565 16.816685 3.0654888 12.167981 -1.764305 6.8452177 -13.614951 8.932996 0.867447 9.657398 10.454062	N-tetracosanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is N-tetracosanoyl derivative of sphingosine. It derives from a sphingosine and a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoylsphingosine 1-phosphate(2-).
5288529	3.9505928 16.600807 -10.8160095 -17.312738 -10.543801 -5.4484463 -17.958988 9.314539 -7.550605 11.878069 15.869148 -22.993446 10.436307 33.889 9.921962 -16.032705 16.679342 -0.049414173 -27.04782 1.498661 -5.0328007 -11.080458 -3.6814027 -22.00595 -12.506105 2.892391 1.833173 27.34705 -12.154622 -9.599202 -5.5976825 4.5726786 7.2229433 14.065985 11.351108 13.934556 1.8957839 12.979487 1.0619735 1.5780294 4.8290915 -7.276533 -2.737366 -19.012909 -9.720008 -2.5312223 9.463858 -9.566971 -0.1355674 12.147358 14.2065325 -3.2852402 14.064505 21.443542 9.138227 5.665009 -3.7487876 -8.023671 -4.6975307 -3.8576252 6.2050915 -13.125001 -6.7457924 17.452997 -7.0198746 0.6304436 3.591499 6.157269 5.7206264 0.3173977 14.184845 6.614936 -21.616035 -1.8246465 -7.856223 -0.29386064 -14.130192 15.852715 21.745506 11.542204 -2.5797434 -9.178584 2.8649232 8.558829 3.5840147 -0.093626134 -2.0766084 -0.4472393 15.605874 -11.673964 -14.033282 -1.8649498 12.467459 -3.2186654 0.087401286 4.9872785 7.578998 1.9786302 -2.918737 5.649207 6.0018153 -22.097763 -20.90448 -12.436622 -5.3354526 6.579087 3.22024 -5.012148 9.540496 3.2938867 -9.414688 2.8038685 -23.59793 -9.836629 1.3147129 -9.9851885 -0.93117505 0.5330673 8.751217 24.756983 20.502916 -3.7606504 -1.5249677 -2.2705958 10.571058 -24.605066 21.728298 10.691294 -9.555579 10.767226 14.547745 -10.850078 -19.646177 -2.7242184 25.590143 4.5468583 -0.7917343 1.9547937 29.961868 16.682951 -18.386845 -4.381085 -8.184521 16.117561 13.51356 -32.837807 -7.7622986 4.0963087 -26.395624 6.765829 2.444088 -7.662862 -43.165737 9.0307255 -1.4786029 -3.121594 11.518271 20.44589 18.269974 -18.216585 -14.166215 11.042934 -3.8955426 -15.826533 11.821778 -1.9323225 8.583043 14.273693 1.085103 3.0519085 -0.76945937 7.9340973 6.582452 -1.1286559 -1.3853421 -7.4775767 21.243462 10.932202 -5.627893 -0.4468559 11.0091 -4.181243 -15.564391 -8.707576 18.407343 -3.8240745 -23.086496 10.126535 6.864791 6.3254585 20.67838 16.425472 1.0927324 -9.129425 -3.2915666 0.74829715 8.233724 -7.5274773 6.3481803 -1.0412862 -3.09515 -7.8451433 7.900336 8.424433 -9.8080225 -2.5973594 -2.2949784 -9.931239 15.811977 3.3304675 -5.249818 23.708036 10.575521 -4.826616 16.364628 -1.4656175 2.830274 2.925855 8.35686 -2.5367808 2.4270816 -6.1988826 -17.14988 5.8920527 -26.564924 4.370426 11.796597 -10.16912 3.8446474 -6.5560403 3.5631378 13.300594 3.361473 -25.157717 8.491964 2.7078602 11.534674 -3.3043728 2.790979 -6.722748 3.1889095 -4.1833553 -6.7731857 -5.630774 -1.7242248 -2.3201082 5.2517586 3.1832669 -6.0742946 7.6057568 9.414721 8.319032 4.658716 5.6445923 -2.7527912 -2.2844617 20.034523 -10.086696 -1.3478333 -19.097343 0.8412784 -18.93358 -14.297806 7.3424945 -12.276337 16.853104 6.7131877 2.0158515 1.6844033 2.040045 -8.194767 3.6500676 14.636174 16.922913 9.434875 -0.7415387 5.239178 12.395927 5.156316 -8.221522 -25.894716 2.2253513 -11.436532 3.9019897 12.826901 -4.480617 1.4553331 -3.9661083 19.158447 -1.6508933 8.533573 5.3829474 17.213043 -4.3949394 2.3067694 -13.252373 6.714918 10.345117 3.4470358 7.984224	Ferroheme a is a heme a and a ferroheme. It has a role as a mouse metabolite. It is a conjugate acid of a ferroheme a(2-).
71581126	-1.0494833 4.0708766 -4.191496 -6.4823475 -2.0643046 -6.564247 -4.9365573 5.8140264 -1.5483704 2.5216503 8.904954 -8.597914 2.8162308 11.588786 7.0087223 -3.5134585 7.991251 -0.41298705 -14.689048 1.9568168 -3.8328636 -8.637226 -0.5263272 -8.371041 1.5167603 -2.6370263 1.4592798 12.260738 -4.231829 -5.2072487 -1.2667382 -2.6642165 5.9538755 4.3524 2.2860415 7.677265 1.3382068 3.653292 1.3778012 -0.62904304 0.23204711 0.6835221 -0.06873971 -10.509553 0.15543577 -0.72938615 9.104443 -3.6397114 1.213542 8.248388 8.250053 -1.0362942 5.779954 9.059926 0.30832797 0.19023429 -6.245118 -6.58181 -4.1484017 -2.666044 0.47611648 -2.4342782 -0.875703 1.9997325 -3.8228073 2.6071393 3.0835552 2.5171201 -0.3715739 4.377331 4.966053 -0.618899 -4.9821854 -0.13022809 -4.350669 -3.5338397 -7.159991 8.331208 10.6565895 7.5116196 -1.5635047 -6.111275 -0.96784854 1.4678441 1.3412468 -1.7188685 -0.7841128 -2.7574327 9.1188755 -2.5248957 -2.9782891 -4.5649776 0.8953607 0.826589 1.1461302 2.6970966 4.226777 0.160359 -6.1144595 -0.2835049 0.41789714 -8.42535 -9.8624 -4.1311593 4.0510054 0.96482885 0.3751508 -4.5164757 4.072603 -1.1939893 -5.3511643 -1.6526369 -5.6432033 -1.1011992 6.3600855 -6.0725107 2.4288354 0.18554199 3.4866576 10.783035 5.296892 -1.2812879 -2.3375869 -2.1885633 8.884931 -9.487222 7.581582 6.9356194 -3.4495244 4.7522087 6.336157 1.7230654 -12.420834 4.21106 12.267894 5.038342 -4.029655 -4.4689193 8.941603 11.943961 -4.231259 -3.961445 -4.2413034 7.4338317 10.946192 -12.37479 -2.552681 2.688023 -10.510755 -0.27784377 7.0069475 -3.3292062 -17.771105 4.513012 -1.4318867 -0.80596995 7.381244 3.2221422 2.0945716 -9.640367 -6.010947 0.67524594 -2.6476784 -7.323379 9.314156 -4.8750257 10.154722 7.954353 -5.9000854 -4.893876 0.10758801 4.836472 7.3036656 -1.2706094 0.092914835 -2.8890805 7.2382145 3.6595836 -4.900592 0.8282137 7.178866 -3.0408907 -9.553028 -2.295546 3.3487833 -0.67849326 -8.766934 4.9984446 -0.34444082 1.5251459 7.1419907 1.3507909 1.2395293 -0.11556352 -6.768018 -1.8555024 5.3604693 -2.5710506 -1.4029591 -1.545927 -0.28677937 -10.398828 2.3278937 4.935637 -3.2939582 0.34227645 2.041337 -3.7995272 7.313289 2.4307938 -4.2488995 9.122976 1.536974 -1.7689847 5.5785923 0.54437464 -1.0910299 4.722543 0.58372706 -2.8036427 2.215819 -4.871525 -9.278515 -0.37607887 -8.546132 1.4188938 8.855823 -3.7032063 2.4083636 -5.7443204 4.015402 9.903023 1.6036432 -3.733943 -2.7522547 -0.16421586 -2.3975945 -0.61141753 0.04459688 -3.8372781 2.797121 -4.914412 -6.266964 -1.394238 1.0194981 -1.196157 5.4118843 1.6678265 -4.634369 4.039818 2.7553577 6.5234065 5.0923986 -0.045835584 -6.0200195 -2.4204912 5.63366 -6.1336284 2.2445767 -8.9421015 0.015220508 -8.02759 -5.659564 5.640158 -8.438854 2.9849296 -0.16652131 3.7165697 1.9566346 4.114802 3.9804444 -3.1102557 2.6243546 13.4642515 9.685831 -3.767283 4.6592097 8.000248 2.7173052 0.24289101 -13.749062 -4.2985206 -7.11584 7.006158 6.564475 -6.234741 3.1897469 0.6280906 9.103441 1.733469 5.042644 1.6279843 9.055998 -3.0572236 1.5683501 -7.2230268 3.6871288 0.775756 2.5359612 4.512658	Novobiocic acid(1-) is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of novobiocic acid. It is a conjugate base of a novobiocic acid.
86290085	1.7905991 8.685794 4.9114046 -8.783376 3.216683 -14.187096 -3.1280618 5.64682 -1.6181104 4.829232 6.2811966 -11.956958 -3.1070666 -0.6716771 -0.21826237 -5.6333504 -0.01628621 1.0356748 -20.29197 4.2147145 -9.927152 -11.745165 -4.3710747 -16.130333 -6.680271 9.373761 2.2890842 9.368149 -5.6506014 -9.986545 2.3138921 -6.523343 -0.14024812 10.976153 14.138429 7.066923 -7.477465 18.478691 -1.7827576 8.5596485 -8.094671 -8.935645 -1.3456352 -1.9578297 -11.973748 0.12543705 -2.9693058 7.0933466 -0.9037657 17.104214 10.459122 3.354763 10.216917 5.970722 11.980884 -6.3685875 2.1984074 2.977326 -1.013926 -4.379944 -0.641138 -15.345217 4.5270033 15.699674 3.6634429 0.64747894 1.6336267 -0.53869474 1.7931678 -4.512633 -0.38066858 0.79196954 -9.17038 7.729278 -2.8754926 -2.0204535 -7.855959 10.579107 -0.041417837 2.7812989 -11.3840275 -5.826505 -1.3131759 9.292381 5.0692763 -2.2237213 8.741567 5.236912 16.679811 -7.3557305 2.559505 5.763899 4.734888 0.04250937 1.595912 -1.3178467 4.8542986 2.082613 5.0624933 6.866111 9.371061 5.43232 -10.921873 -1.5017792 -4.1748195 6.1423154 0.57810026 3.9094436 3.2787964 11.55521 -8.759827 6.4389586 -6.71391 -3.3265696 8.238811 -5.7507725 -4.2875 7.077637 11.006675 13.098437 16.007858 5.8898406 -13.527851 -2.3356507 6.32837 -22.47197 14.349627 15.64748 -4.0247083 10.13304 12.262373 -3.9217799 -9.411185 11.893801 16.650023 -1.1437191 5.9140844 1.436525 21.704554 4.1495323 -10.564258 0.84803355 2.9328718 7.516149 21.746555 -19.160221 -8.474669 17.77399 -14.12415 3.194126 7.7096524 1.6352627 -11.506358 5.5887947 -5.856711 5.8745337 14.2867365 15.168569 23.977264 -3.4190097 -18.699188 2.3523808 -9.872652 -9.361999 10.992377 0.07382204 19.70468 11.50508 -9.161312 8.3418 7.65028 15.452247 1.8036435 -1.0278447 -4.454627 -0.3007458 21.152817 12.7100525 -15.594114 -16.801798 -2.8973484 2.223971 -9.894706 3.5415366 9.415052 3.4323092 0.27675655 -2.8279839 7.127511 9.644285 5.9877014 16.021807 -2.7666326 1.2515855 -0.046787947 4.486632 1.4097241 8.593639 6.157346 1.6437969 -6.212132 -1.5184445 6.3182645 9.885363 3.641286 -8.580817 -1.0422614 1.3904628 -0.105479844 4.715168 -2.6004374 -2.5461752 2.0233655 -10.77476 -2.3051486 4.650816 -9.428361 -1.6153266 11.317232 -7.134399 -4.553024 5.687125 -5.3021603 9.300893 -20.673285 -1.8846903 -9.744256 1.7484912 -5.952946 9.655454 0.10552719 2.3072205 -5.6703215 -4.476085 0.8410641 0.3627112 16.704996 1.2255355 -10.775169 -1.0992912 -1.7634172 -4.4752936 3.555014 -3.6516218 9.496387 4.4735794 2.711208 -6.3942766 -5.2961216 7.428918 8.279973 1.1706659 -3.4030144 5.40586 4.8514614 -0.47831678 7.2405243 -13.678591 -10.169902 -2.9471686 -0.12723398 -8.844249 0.0053138733 -4.7508273 7.369446 -1.8962646 4.2267933 -4.4783545 13.210218 -5.0081453 -4.702056 -3.7425218 1.1092869 2.526865 9.167471 17.807608 -5.03045 -7.1090546 10.670411 -0.8672249 -4.7883363 -2.0466568 -1.5764828 -1.6601027 15.605825 0.95258915 -1.2593336 -2.4602435 12.772064 7.263014 12.043414 0.43905663 15.966265 -2.3996167 5.4215293 -15.241055 3.9653234 -1.4666953 8.462154 7.647115	N-hexanoyl-beta-D-galactosylsphinganine is a galactosylceramide that is beta-D-galactosylsphinganine in which the ceramide N-acyl group is specified as hexanoyl. It derives from a hexanoic acid.
5460372	7.2932367 6.8709774 -0.83184564 -2.0662284 -6.3819556 -4.3180923 -5.6217914 -3.12654 1.5744392 6.219808 7.8106756 -5.0584574 -1.0802038 9.905871 -0.1314114 1.0026623 14.730242 0.48021019 -7.6406393 4.600682 -1.8619579 -8.775034 -9.95945 1.2811517 -7.735921 -0.44909883 -1.9858242 11.2765465 0.30951145 -2.7118366 3.0092692 0.6587842 -0.5136561 5.6396217 9.989582 -2.0817914 -1.4858603 5.0721993 -2.1294713 -0.22964224 -6.9324007 2.515929 12.988146 -3.152295 -0.6079887 -3.4518085 0.21512207 -2.026028 -5.599112 0.55593365 8.018664 -4.242204 1.5380378 2.4168494 0.82335645 12.144822 -2.4130936 8.478011 -1.0486354 0.030072093 8.139723 -7.3862906 -5.5605397 15.097542 -3.0016825 -1.8047249 3.9769993 4.547911 3.2947373 -1.6725689 -4.320821 0.42196748 -5.719856 -2.9186108 5.169964 -3.1547215 -0.4458983 13.065168 4.75026 6.6414957 -4.1851377 -3.1759999 0.37790114 10.814415 2.4522223 -7.1854367 3.1388645 -4.226987 12.636878 -4.318755 4.257224 -0.65853983 -7.5241413 2.9284518 -6.788873 4.824938 -0.44827852 2.155135 -6.1858234 -0.9279268 4.354656 -10.226679 -8.694285 0.1788235 6.963002 5.381836 -5.065852 -8.268695 -4.078107 8.559068 -5.084749 4.4615693 4.797908 -0.28489295 9.013668 -5.2270894 -2.2240214 -3.756169 7.3135824 6.4038997 -0.12634833 3.085653 -5.511432 -2.972147 9.164825 -9.647245 8.551011 2.7850423 -1.1937213 7.1185436 -1.8307692 1.6520307 -10.926255 2.2207212 12.8999 4.739828 5.1172066 2.9553638 9.838135 6.1247663 -2.1290345 -1.4551862 3.0048552 4.814126 0.38418338 -5.4929314 -7.5427146 5.4286766 -3.34079 -2.27634 -5.505487 0.43719622 -6.147493 3.650471 5.0684786 0.010532156 5.1051674 3.718536 4.623425 -3.8709815 -4.47135 1.8911988 -4.9377484 -2.7995903 -10.186302 -0.9130225 13.076129 2.5405524 -4.6939335 -5.484535 -1.4416373 4.894767 1.856073 -1.9836035 -3.5619867 -2.43712 0.066257544 4.4664755 -2.2019665 5.304843 -5.3498583 3.5740724 -9.378196 -0.043903805 5.4857097 0.0014445856 -5.479942 1.9693406 3.3038216 0.09769647 8.937563 4.082983 4.8893046 -6.1078296 1.5393013 1.070349 10.260883 -1.8760765 2.6761975 3.7742012 1.8905638 1.779321 4.047221 9.347842 4.373958 2.377032 6.6292944 -0.7949014 3.3070245 6.0582657 2.731748 -1.7666878 -3.946984 -8.433698 5.451776 1.8006804 0.012486815 -5.8959646 1.7788976 5.744661 5.671952 -5.1659794 -3.887161 -0.9316343 -1.0921364 -9.409405 -2.7802074 -0.019774094 1.1552979 5.432068 -1.0106616 -0.4851727 4.9849234 -1.833597 1.9435169 5.5257335 0.8809209 0.4875872 -3.4042077 -9.707968 -3.7956858 -3.576162 -9.298404 2.301169 -6.3224335 -5.5384016 -0.6706115 4.8543034 -4.890065 -5.832419 4.32415 2.314907 -2.5308912 2.9786909 1.0060601 8.359702 5.5932355 -4.7840953 2.8042557 -1.3730066 -9.6178875 -0.9403407 -4.0741725 0.26384187 -5.9085484 -6.696661 2.3805342 -1.508097 5.135631 -2.6754928 -0.36826336 0.14796212 -2.7683108 10.880859 5.7645993 -1.2594416 -3.1384726 4.175843 -5.891529 -5.218191 -13.447543 -5.047069 -3.7445712 2.3181398 -1.0901892 -6.6045537 -11.037964 -1.0248475 8.597222 2.7992423 5.5551486 -3.3053577 13.333337 5.657407 -3.5148098 -12.043829 2.6099176 -5.5556 2.8519616 8.110958	Gibberellin A44 is a C20-gibberellin with a heteropentacyclic skeleton that incorporates a lactone moiety. It has a role as a plant metabolite. It is a C20-gibberellin, a lactone and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A44(1-).
25203066	4.2228713 12.8073435 1.308629 0.171958 2.6407936 -19.751604 -1.987941 6.7702336 10.280939 6.401186 6.0866585 -7.936042 -7.622813 12.266351 2.8783362 -2.693175 4.7612157 -2.654912 -23.755726 10.612565 -9.942837 -13.809601 -11.967272 -3.796923 -10.864299 2.5890431 -1.975646 9.363713 -1.1614966 -8.21003 0.14460951 -0.38815594 1.956588 8.206141 16.82282 0.8782768 0.067615926 7.7853107 -0.79373056 -3.7574365 -10.552118 5.6630435 -0.66857684 -2.954866 -7.390045 0.3149074 4.0064435 1.4176482 -0.89033294 8.499998 12.365379 -4.3605933 8.37947 2.2767859 12.24736 -2.139525 -3.6060052 0.71097535 -8.314744 -3.6239724 5.0223856 -5.623725 3.1591034 7.144489 -4.5499945 -1.0351672 3.9141164 4.3426447 3.1184669 -5.657645 1.6851344 5.228834 -13.296862 5.3762527 0.21424046 -1.864819 -15.378928 10.976984 2.278433 4.271757 -6.418389 -9.437282 -1.6334643 1.8321582 0.4300577 -2.122794 11.171641 4.415596 8.701915 -5.9475045 -2.1877198 -2.8337967 2.3412726 0.43994945 -6.4282627 -0.36706498 10.2174 -1.1170669 3.2252965 -3.1558921 6.64528 1.8842696 -12.203551 -1.44197 6.2387037 0.869462 1.8707576 -2.9323866 2.439056 10.301542 -10.72807 -1.7732142 -0.57155335 -1.547765 16.842928 -3.956485 -1.9836615 -0.19099952 12.052979 5.8379064 11.799788 -1.4376813 -17.248014 -1.9445562 8.045621 -17.089672 18.40114 10.438449 -6.5630355 12.142294 2.8557847 3.854412 -14.500182 12.995578 21.43761 3.1340854 9.984459 0.37651145 12.794543 13.670618 -1.2001873 -2.7467067 0.9830435 5.519668 20.668821 -5.4120164 -4.737108 19.953049 -13.5711355 2.5024002 12.019986 3.2748187 -16.204065 -1.6928294 -1.494467 6.261628 16.18854 11.931663 14.263667 -7.99154 -11.553401 0.07131314 -14.724198 -3.1470573 3.6802123 -7.4897666 25.411343 7.6433487 -11.841371 -2.0595634 8.539491 8.041933 8.490885 -4.4267197 -1.1675537 -2.4363074 14.128035 6.8200355 4.8922696 2.964823 -5.822191 1.9001211 -8.005636 -2.96756 4.0622873 -3.4616942 1.7364978 -6.2408104 2.1908545 -4.013563 9.599199 6.0563154 3.0905879 1.297295 -3.9676208 6.3596954 2.209526 -2.6929007 -3.4391017 0.94113016 -3.5065687 -5.904714 6.7833724 12.809849 8.106247 4.236303 -0.35657147 -3.401309 5.866962 9.2175 2.7119257 0.03408792 -5.974541 3.05935 -4.770301 7.6055927 1.3187498 3.9386666 5.182149 -4.725019 -3.098101 -11.160372 -3.2562864 4.8844514 -6.3960147 -10.043157 -7.285881 -3.0882044 3.7366366 -2.6127658 2.1630197 6.3450375 2.3837628 1.6020731 -3.4925833 -0.3378893 12.616802 -2.1867943 -6.1369033 -6.5826826 0.74465954 -4.5578666 -4.5034647 -1.8510869 8.103038 -0.21704714 2.335946 -4.0106206 -0.24619907 -3.4542825 6.372608 5.15464 0.19284856 3.3458924 4.40884 10.921071 -0.26250833 -14.135725 -5.672316 0.75017124 -5.255172 -2.0438483 -0.6415837 0.6325152 3.5528505 -4.964703 3.435819 2.0965943 5.3851185 0.116901994 0.5346478 4.348571 5.8132725 -4.7369466 16.585403 9.630853 3.1293564 -10.692771 1.9347228 5.4074726 4.872353 -9.013663 -3.4204328 0.6065085 6.591633 -10.645045 -3.1379578 -8.6588955 6.597409 -0.6561483 2.9806294 -5.0615025 15.546735 -5.161284 3.3108318 -11.954256 -4.8337317 0.54844284 3.0348778 6.3373284	CDP-3,6-dideoxy-alpha-D-mannose(2-) is a CDP-3,6-dideoxy-D-mannose(2-) in which the anomeric centre of the sugar component has alpha-configuration; major species at pH 7.3. It is a conjugate base of a CDP-3,6-dideoxy-alpha-D-mannose.
5315477	-1.8861547 3.936716 -0.9651909 -3.7876787 3.3757682 -6.030551 -5.5271616 2.9307294 -4.4558105 2.3102958 4.352799 -4.9265833 2.403574 6.0014286 3.5281222 -1.0611352 1.5642726 1.7318041 -6.6554685 2.6317286 -3.7863588 -2.3916144 0.19835788 -7.846091 1.178062 -0.28556058 -0.42732632 7.0637407 -3.664669 -1.5113072 -1.2069862 -1.4547846 2.5588994 1.4363261 -1.1335661 3.2761042 2.4451663 1.51455 -0.6914811 -0.23518327 -2.2769952 1.7551994 3.2186625 -3.748822 -2.4329484 -3.757666 6.9077926 -2.9375515 -0.8191995 4.1953673 5.197765 1.3397849 2.321288 2.0998194 -2.4579172 -0.8079524 -3.4720764 -5.2112446 -3.071604 -0.037905622 -3.913434 -1.1349189 -1.1788235 1.4404258 0.235413 1.1847711 -1.0605453 -1.0534852 -0.8187072 3.1298769 0.5715461 2.0518568 0.17262512 2.6183429 -2.4190524 -2.118459 -3.588257 5.925034 4.521147 4.1517763 1.5289153 -2.847238 1.4619107 -2.569148 -1.1506712 -0.879312 1.8496403 -0.5775033 7.7310653 -2.5602665 -1.0550435 -5.7607965 0.08281558 0.33930564 0.7830318 -0.05746752 0.3024674 -0.10135004 -5.968111 0.54244137 -0.6186966 -3.0226707 -5.0472403 -3.3735647 4.382735 1.6273983 0.7867756 -3.9830527 1.5334523 1.6753496 -3.8522508 -3.6523304 -4.6678433 -2.1439557 5.600549 -3.899297 3.9539144 -0.7193129 0.58723116 4.6896486 1.3884622 -0.19261533 -5.4976954 -1.8606663 7.125503 -6.5021334 3.112056 6.8107944 1.0119361 1.2655178 5.108913 0.7754845 -4.913125 1.307096 4.9357905 3.868962 -2.3947034 -2.9396877 3.1782932 2.4570267 -1.897378 0.5779492 0.033213697 3.0064142 9.093462 -7.7600307 -0.5319598 2.1243417 -6.822861 2.5210404 8.562624 -4.1548643 -8.452849 0.95857567 -3.1770895 2.0675 3.6466596 2.1966858 1.1570032 -6.3577023 -2.0539358 -0.7649746 -2.3373113 -3.333192 5.162312 -1.8910673 10.155227 2.1185093 -2.2655387 -2.8034894 0.613713 -0.23456529 5.906309 -0.8351702 2.1926937 -3.9541035 4.6079645 -1.3620464 -6.162752 0.38087767 6.5539346 -1.1716528 -5.947471 -1.9617919 4.0492706 0.3904208 -4.068053 1.530112 -1.7098448 1.208748 6.491483 -1.4783499 -0.25446424 -1.7111856 -4.513662 -0.9252672 2.2207253 0.041452497 -0.624662 -1.2104669 -1.1006265 -8.9694605 0.904132 2.502505 0.98456895 -0.2276175 0.05224374 -1.2614799 5.547413 2.7756572 -1.4874365 4.890218 2.0984027 -0.440151 2.3711007 1.3728836 -3.8145847 2.7549021 0.3346854 -3.372342 2.2828224 -7.6389055 -6.1132483 -1.1776015 -7.3027606 1.0028433 5.8455033 -1.3044305 -1.1915979 -3.1219165 2.1474829 7.728337 1.0777516 -2.289495 -3.22356 0.73566777 -0.89839876 0.8354004 0.91638654 -0.23848915 0.59298325 -2.7573645 -1.7128779 0.0781266 1.1712543 -3.3052802 2.830662 -0.3998692 -2.8795626 2.7095554 0.8218131 5.077443 1.3080881 -1.0233583 -3.6968393 -0.8408833 2.8414237 -5.0966763 -0.5169694 -4.6989894 -0.47332746 -2.6243086 -4.7494793 2.206786 -4.7264557 -1.8631666 -1.5672581 1.3021592 0.24411452 3.8542502 1.165999 -0.4559855 -0.123982474 6.2765846 9.012288 -2.1961253 2.4056368 3.347118 1.296077 1.1194656 -5.654055 -6.9768124 -4.300105 5.1323686 4.2757792 -2.1275113 4.572724 -0.6228118 4.960247 0.8536259 1.260387 1.7484831 5.7016883 -0.7227707 2.711326 -3.3895552 2.8460999 -1.0165931 0.26408634 3.3980021	Bis-(4-hydroxybenzyl)ether is an ether in which the oxygen atom is linked to two 4-hydroxybenzyl groups. It is isolated from the tubers of Gastrodia elata and acts as a platelet aggregation inhibitor. It has a role as a metabolite and a platelet aggregation inhibitor. It is an ether and a polyphenol.
16220188	-3.6705275 7.859282 -1.7172314 -5.5107403 3.4316115 -7.936906 -9.499971 5.0567083 -2.121508 3.9315524 7.2308574 -12.357604 -1.9379324 13.24865 2.6517298 -4.878512 2.9401956 -0.3080397 -13.576925 7.6481724 -10.487179 -3.445362 -2.899896 -8.721047 -3.630028 0.5066413 1.3609473 8.484537 -1.0091299 -4.9194217 1.9734745 -0.73679507 3.472974 7.4766746 2.6617823 4.719547 5.0663834 4.6075253 -1.2305716 -1.894459 -2.9093232 0.45500296 -0.22789833 -5.6012363 -5.477618 -3.0853229 7.71906 -3.4046707 2.9458122 5.496925 6.5274267 1.3826734 4.7655263 4.454082 -2.050575 -1.8161721 -0.3609003 -5.1358595 -6.2946763 -4.4636517 -1.7524695 -1.4760628 1.8832052 2.735569 -1.4385844 -0.35355622 1.8230145 0.407989 -0.19481766 3.6509435 -0.013524871 1.0615737 -3.4624913 0.9575244 -6.025563 -0.62897456 -3.455975 10.525184 10.04392 6.167537 0.8990507 -4.985417 0.27722955 1.1287355 0.41480953 -1.781161 2.031154 0.9064895 13.600286 -5.1117215 -6.506238 -8.250482 1.5877209 -2.1106071 1.0356917 3.3188996 1.5993454 0.0749069 -4.9416738 4.351728 -0.32054466 -3.4765306 -7.4686084 -2.1115801 0.5736372 2.9198313 1.942602 0.27242783 0.05320441 5.649844 -7.202305 -2.1031735 -4.513607 -4.8836026 8.539389 -6.9794736 1.2826542 4.9577813 3.6870039 9.319786 8.530005 -2.4328806 -11.27902 -0.45175016 7.470868 -7.1203265 13.4759655 9.025976 -3.3105724 3.334266 8.837859 -0.06766379 -12.699537 3.9513397 13.801891 4.3007374 -0.45215997 -5.2824216 8.233346 7.2158227 -4.7028832 -0.58975595 1.5635557 8.379073 11.1273985 -10.540511 -5.196275 5.9726505 -10.34154 2.8648536 9.9024 -4.643976 -14.881711 3.964463 -4.1126227 -0.9641846 9.624751 4.5793633 4.737907 -7.3387337 -3.04455 -2.135249 -9.221124 -4.7338004 5.8888392 -7.8362966 13.20167 3.1308036 -3.1488366 -1.630322 -0.0035576336 -2.2297978 11.69776 -3.196011 5.0081425 -5.836689 7.2203393 2.059313 -6.569723 -1.7650489 7.7049212 -0.9945972 -3.8042629 -2.1401184 9.714586 -0.98107105 -5.6249914 4.769005 1.7116513 2.4097981 12.801707 0.52986526 -2.8852143 -2.5636144 -4.320742 -1.6698359 -0.09047224 -2.4625835 -0.41170081 0.30224526 5.1778693 -7.205339 3.8240817 4.987647 0.0861803 3.3087468 -1.8495823 -3.0609071 9.060778 4.878606 -1.8549523 8.829265 3.6356828 5.747804 6.0284357 4.467103 -2.5778039 5.8949695 -3.7886975 -3.5674794 3.5550852 -13.289079 -10.324882 -1.4852264 -10.786228 -1.819014 5.5126133 -3.2771964 2.5194545 -3.6517146 -0.14363939 10.548886 0.1918236 -5.541526 -0.6211168 2.069251 1.4256921 3.7687573 2.591885 1.1831999 1.3074111 -8.337809 -4.9055767 0.46898746 4.5581374 0.012890317 5.21632 0.9969025 -7.0294123 1.7338241 5.685671 6.7460876 9.860029 0.7887596 -7.78107 -1.8904152 4.9257994 -8.068407 1.2020717 -6.8231525 -2.098855 -5.2413526 -4.9434676 6.0780444 -5.279104 0.2038867 -0.98293906 1.6466573 2.6818216 3.3243918 4.4220386 -1.7390263 2.8761892 7.6034064 17.646257 -2.978325 4.7590733 2.4261837 1.2923439 -2.00904 -8.831536 -4.609071 -4.6837206 6.7673626 8.002376 -3.6027267 1.7245858 -3.283413 4.1227818 -1.6799035 3.4857876 1.9313631 10.513747 -5.9927197 2.1363883 -9.958697 0.5930205 4.333578 2.0925574 5.2515492	Pamapimod is a member of the class of pyridopyrimidines that is 8-methylpyrido[2,3-d]pyrimidin-7(8H)-one carrying additional (1,5-dihydroxypentan-3-yl)amino and 2,4-difluorophenoxy substituents at positions 2 and 6 respectively. It is a potent inhibitor of MAPK and is used for treatment of rheumatoid arthritis. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antirheumatic drug. It is a pyridopyrimidine, an aromatic ether, a difluorobenzene, an aromatic amine, a secondary amino compound, a primary alcohol and a diol.
11948925	2.4302285 3.8154087 2.8204534 -2.9749103 -1.106526 -7.0150967 -0.19131844 3.583436 -0.20314579 2.4050882 5.008575 -3.5431304 -1.0461322 -1.8585753 -1.8949528 -3.116601 -2.0341163 0.84243405 -3.7795572 1.8677262 -6.17854 -5.0818276 -4.1167784 -3.167944 -2.6246557 1.6055608 1.1028152 1.9186745 -1.7913612 -3.4296527 -1.7643125 -4.4305005 -0.44952163 2.2479858 3.7405188 1.7796978 -0.08697407 3.484833 0.5752256 4.1627793 -3.87986 -1.6271065 -0.8896683 -1.112157 -3.5145185 2.469338 1.8561081 0.29452944 -3.10908 0.7353205 7.4056997 -0.7088264 3.0121171 2.1353807 3.90479 -1.2643201 1.411746 -1.7312688 -3.494601 -0.466358 1.4269718 -1.9591917 1.1123085 1.7844807 -1.0663747 2.7334924 2.0663579 -0.2032693 2.7080545 -0.757079 0.81087124 2.9175444 -4.3130803 -0.2779203 -2.4374926 -0.5908288 -4.884164 -0.132063 -0.09885581 2.704699 -2.3323455 -4.4053755 -1.9746702 -0.05038002 1.1232541 -2.205908 2.8253415 4.405641 0.92461705 2.001838 -0.6500705 1.2708673 -0.38041657 0.53064525 -4.3103657 1.8252666 3.973161 -1.2194234 -0.0025563687 -0.9360366 3.0811641 1.0764476 -2.95414 -2.6334076 -3.5103645 -2.3267198 -0.3121702 -2.8976703 1.3162861 3.2444453 -3.0568504 -2.5952392 -1.7512552 1.7531596 4.2018433 1.3085779 1.1083997 -1.4808577 3.372955 0.6224075 5.113232 -1.580442 -6.1289535 -1.2849675 0.7450908 -4.28673 5.683844 5.9121394 1.0844066 1.5856947 3.8020082 0.43256095 -3.7908788 2.710356 3.3636978 0.99757737 3.3863213 -0.9375391 6.349903 0.34350064 -0.030404925 -0.66464937 -0.31403118 4.177549 5.5933743 -4.2819986 1.7332236 4.7618685 -0.95030195 1.1786147 1.5601145 2.4710991 -5.46668 -3.2389572 1.5316696 1.7103425 4.7129054 3.2631652 3.472682 0.034383953 -4.302771 2.6250453 -2.1195278 -3.6105208 1.0762243 -5.74714 4.6318407 1.5102673 -5.682096 2.4190524 1.7636899 4.2592864 1.5212667 -0.9892551 0.16721255 -1.5333506 5.701412 2.8543942 1.8458798 -4.796014 2.1680248 0.9058584 -3.2109962 -0.61233354 0.27426827 -1.2362967 -2.0921812 0.8341055 2.6015096 2.3869362 3.6764538 7.197979 1.2849455 -0.54309934 -5.1239705 0.22422482 2.2156205 1.1033725 -1.241201 -0.51732135 -6.3348813 -1.1298956 2.5806582 4.1179624 1.013532 0.7849152 2.0593119 1.939039 3.7468293 4.9855556 -1.0770874 -1.259625 -0.6438719 -0.1767975 0.054401368 -0.6040573 -2.2590408 -0.45940152 4.210774 1.2904438 -0.78628564 1.7107297 -2.3802617 2.1532073 -4.62976 -1.9784038 -0.4343043 -0.18285243 -3.4654484 1.2813802 -0.35111156 4.167143 -2.2870145 -1.2388237 2.384613 -0.64512587 4.3357973 -2.477047 -0.3214846 0.37289977 3.1720471 0.7530927 -0.7194676 -2.5257342 3.144106 -2.0204122 -1.4810579 2.6022172 -1.429036 0.971282 3.185724 1.042446 -0.46070626 0.79915863 -0.5763308 1.1109552 1.7450733 -4.7389455 1.8259319 -0.47379273 1.718429 -2.1302195 2.3219392 -1.4702451 2.3148713 0.6448018 0.06390405 0.08076966 3.8018615 -1.6185815 -1.0075148 2.1502752 4.340164 1.1997797 4.8745074 0.7334339 1.327945 -3.7794785 -1.8156353 -0.46023965 0.19711521 -2.0261068 -4.184288 -1.016144 3.1648014 -1.1256824 1.394545 -1.5065701 0.92120075 -0.91722506 6.778081 1.4479204 1.8105108 -3.1408653 0.52958786 -2.9252384 -1.9212341 1.0453732 3.737359 2.495492	4-phosphonato-L-aspartic acid(2-) is dianionic form of 4-phosphonato-L-aspartic acid having carboxylic acid and phosphate functions in anionic form and a protonated nitrogen. It is a conjugate base of a 4-phospho-L-aspartic acid.
25244665	7.4956064 12.972298 0.8438449 -0.2281562 3.2476723 -15.054566 -1.757112 9.915449 6.8904715 6.3283353 9.232086 -6.872088 -4.217192 8.5331335 1.0723126 -4.932935 2.0260744 0.91300994 -16.032791 7.504104 -9.559955 -9.339348 -10.591365 -2.8722887 -9.490406 2.2896698 -2.5510983 7.994758 -3.5577695 -7.42718 -2.3798306 -0.5015038 1.3450673 5.872283 11.420924 1.8950177 2.6601546 6.312173 -1.9065311 -3.3027027 -7.724909 4.611166 -0.27915406 -4.3962674 -8.002721 2.1591666 5.709246 -1.0263118 -1.9894384 -0.59921116 13.236278 -4.319757 6.9290347 4.1836576 9.050412 -3.841683 -2.9719305 -4.122199 -9.316854 -4.676422 5.369884 -3.8261926 2.963575 5.8725114 -1.1724496 -0.24875967 3.090922 1.6792351 4.92258 -2.5843015 1.8786731 4.548352 -11.371885 3.685021 -0.5427116 -0.09427303 -12.017575 6.6505747 3.2319689 2.2600617 -2.41885 -8.997378 -0.77584696 -0.4768585 -2.7966778 -1.0404572 10.479016 5.3266997 8.037373 -4.360205 -1.9186502 -2.1211357 2.5784428 -0.81993586 -7.838253 1.9562898 10.12195 -2.6247907 3.920099 -1.2364252 5.288665 3.3971133 -9.166809 -1.9332225 0.16488308 -1.9110004 2.335332 -4.541473 4.278288 10.844048 -9.806966 -3.9196658 -2.283906 -0.41758305 14.442891 0.94421095 -1.0168316 -3.779308 9.432096 3.5245585 11.515718 -2.6328425 -17.757004 0.066485465 7.0798573 -12.234262 14.655447 10.15807 -0.23934713 10.836158 3.9882329 2.7895532 -11.560058 8.5156355 15.223397 1.8898002 11.131252 0.9689405 9.921072 8.505556 2.2921486 -2.1663399 -0.8039305 5.9556766 15.477268 -6.007943 -0.8280595 16.951664 -9.437991 2.2136683 10.041871 2.838109 -15.014822 -4.3424163 -0.40159103 5.632966 11.16135 11.456241 8.845639 -4.949836 -5.702853 0.2048063 -14.4477 -3.4317687 2.6559584 -8.480398 16.552279 4.388883 -10.889102 -1.9209828 6.8061314 5.1852417 7.637063 -5.0112314 -1.1432388 -4.020449 12.616769 4.2653933 8.794754 2.275845 -3.619583 2.2779522 -4.5973682 -3.6894279 2.7951179 -2.0552366 1.6203908 -3.4630055 2.412168 -3.0340815 7.2142725 6.4974704 2.2551913 0.003957797 -6.799804 4.0054617 2.8947816 -3.6667838 -5.933773 -0.014896348 -6.8023367 -6.729621 6.2629642 9.889762 7.198992 4.582956 0.35390332 -2.651963 8.1898775 8.354728 0.9943935 0.30872324 -3.13022 4.4368234 -4.1569605 3.8467793 1.7747625 4.2816405 6.8168035 -1.8258617 -3.421047 -10.680561 -4.04663 2.92493 -6.1325793 -8.607182 -3.4396117 -3.8263636 0.76397735 -3.4566956 0.8996721 7.408134 1.4948943 0.88786155 -1.971231 -1.1776386 10.108017 -4.190539 -1.4571552 -4.7077317 3.859996 -3.8261738 -2.9463704 -3.6340075 6.968058 -1.2090043 1.5692476 -1.3193315 1.4014472 -1.5810106 5.083283 3.7581615 3.3732007 0.5978549 1.8578329 7.972629 -0.8731948 -10.738928 -3.8575735 -1.5075598 -0.85538036 -0.7433841 -0.8141777 -0.25672838 3.917414 -4.9175673 -0.45229632 0.7293594 2.310329 -0.7256479 0.39447546 5.7295365 7.7255607 -5.4845695 13.669772 5.925374 4.481052 -11.136095 -0.038810246 4.1372075 6.4180956 -9.172378 -6.6003127 -0.11768308 5.060718 -8.960934 0.1034139 -7.031757 1.7037486 -1.8086057 4.113321 -1.8689457 9.398932 -5.166533 3.0027268 -6.9058747 -5.6682444 3.7864337 2.246763 6.065717	DCTP(4-) is a 2'-deoxyribonucleoside 5'-triphosphate(4-) arising from deprotonation of the triphosphate OH groups of 2'-deoxycytidine 5'-triphosphate (dCTP); major species at pH 7.3. It is a conjugate base of a dCTP(3-).
638793	-1.5352005 18.664452 -3.1830707 -25.68932 3.6983745 -32.176907 -15.778795 11.887398 -16.642178 6.596414 15.319724 -24.70754 4.6865907 -1.2996072 -0.37155876 -12.386194 4.8301435 1.9824883 -27.096281 16.760408 -25.763208 -11.662367 -13.568714 -24.417545 -9.15566 5.9795876 12.688913 20.662977 -15.924795 -20.830648 -0.29606873 -9.512792 3.4105406 17.387543 9.496948 9.949191 0.70923513 11.39358 1.6519401 22.925367 -11.187186 -2.2929184 -1.0615982 -2.2501256 -27.936792 -8.003256 7.815323 2.8803341 -8.722151 18.817356 19.039415 7.659101 4.8062425 12.760547 10.646195 -4.8890605 8.110417 -1.4292787 -11.96936 -7.092508 -2.5967777 -7.5729847 16.979246 8.709109 -16.614588 13.746076 9.96302 9.615615 -1.3928964 5.0515833 1.4396336 20.688845 -21.738594 -1.3136618 -10.555242 -3.5408435 -18.124273 2.7656846 11.877913 29.284851 -19.429394 -16.7756 -10.365474 21.967442 12.504352 -11.920978 8.822338 8.175853 25.79976 -3.979855 -3.5658767 -3.0685906 -9.567467 14.065523 -4.9515567 5.946084 -2.2127616 -3.364326 -21.514837 5.4105425 3.5691714 0.16978362 -22.719542 -14.824119 13.211295 -11.025744 -4.6183944 -9.36738 -4.1584287 23.038734 -19.094463 -17.967958 -15.85844 6.81805 18.107733 -15.732466 12.775659 12.870876 9.939392 23.099834 9.67392 -4.8071766 -19.75962 -0.9945686 23.172358 -28.401562 34.158688 32.996246 5.1784134 15.23178 37.01745 2.1254199 -26.865501 24.638908 26.481709 -3.6432629 -5.6321125 -10.098105 33.51627 10.862266 -4.9763465 -13.11901 10.660033 24.588581 31.889803 -30.944 -4.8978987 18.609356 -29.738132 1.3687613 16.11017 -2.2014787 -22.65415 4.5023975 -5.6257815 -5.7716208 23.914574 9.958002 20.543037 -19.490463 -27.392975 1.5154577 -19.549545 -23.256521 10.844116 -27.352348 40.033936 11.817643 -14.679705 -6.316468 -17.701029 10.1561 14.787695 -0.23771286 3.4162989 -16.737776 26.87915 27.931128 -32.938072 -31.637482 26.79835 -4.27394 -16.237364 7.0738387 23.856672 3.2470057 -12.657662 7.6791463 7.6942406 18.174803 37.668156 17.60716 7.0737047 -15.3158045 -20.098742 3.735032 13.2682295 6.0515265 3.2286294 -6.4688387 -5.4005136 -29.265064 9.6870985 16.616182 -2.391537 -1.0399586 16.464603 11.807417 18.75995 21.20857 5.387494 10.282009 5.7406383 -3.242141 15.139338 13.9719715 -21.965988 -0.19172904 3.2735043 -0.39800948 10.246549 -7.0599713 -18.165062 -0.16025476 -29.549704 1.9808738 0.7400456 -3.66022 -18.486694 8.574178 -4.9197526 7.5422897 -17.654533 -9.816086 7.7274384 12.305825 11.495844 1.2676737 3.5003502 3.4854321 14.128948 -6.905091 -10.83908 -3.7798333 3.8421824 -15.43455 5.0213485 1.0797373 -13.248668 13.845147 27.154337 15.911866 1.0493612 11.745071 -16.455479 7.7345214 25.854807 -19.656376 7.5638947 -11.679562 1.4953054 -18.781778 -13.2561245 3.8428059 -6.379655 -1.5880332 4.0043855 16.378689 21.104908 -3.4916072 -7.083649 0.7000182 6.6914725 23.866707 30.708654 -15.4962845 2.0020788 6.414375 -11.746699 -7.0490603 -21.550398 -10.977972 -10.772286 13.245776 22.916317 -10.43301 3.6805038 1.480556 14.996324 -10.440321 28.234125 -3.7207742 22.103796 -10.539468 -3.442917 -20.882725 7.5825405 -0.79371107 13.08029 13.359312	Gonadorelin is a ten-membered synthetic oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, glycyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence. It has a role as a gonadotropin releasing hormone agonist. It is an oligopeptide and a peptide hormone.
91972254	2.185978 4.4582453 1.2293984 -5.4669933 -4.6294136 -7.688642 -3.9165244 1.4614141 -5.4171963 3.431381 6.116376 -8.443787 2.132693 0.6566522 -1.3258071 -2.7662077 -1.0681636 -0.7769006 -7.9499927 2.7538939 -7.316948 -5.5867867 -1.954205 -7.316869 -4.720154 2.511398 2.8733633 8.18295 -3.7072005 -5.8665524 0.15269244 -7.115543 -4.3598547 4.839851 7.740739 3.9833338 -2.1375906 4.4685936 -2.1766512 6.563242 -1.9684469 -3.8409235 -0.47309464 -1.392589 -5.601256 0.037071183 -0.004976064 1.3352145 -1.8735727 5.3330793 7.3226514 1.7806149 2.459632 4.4490986 2.4632173 -1.150961 2.2402492 0.8481699 -1.7732816 -2.9884248 -1.4968113 -7.4751678 1.9126395 8.457489 -0.12642306 1.8302023 5.1322064 2.166193 1.2362951 -1.8873398 0.80178607 4.478481 -5.93534 -1.4322602 -3.1171136 -0.57930285 -4.3722425 3.1963058 1.039354 3.9853237 -4.0143604 0.30332017 -0.58014375 6.1920395 2.9875245 -4.927226 0.097679585 1.3181907 8.196605 -1.2259467 0.4596601 0.42520362 0.45384097 0.40570208 -1.4243897 5.503467 -0.16276655 2.122079 -3.0939827 0.9484163 3.4760158 -0.61911654 -3.8248963 -2.832741 -2.7440894 -0.91781867 -3.471228 1.5179865 -1.808314 4.4534082 -2.805825 -4.882372 -7.6555557 -1.2942361 1.4869139 0.42793053 -1.1638603 5.1715674 4.1450005 5.8890457 5.5824895 0.67470324 -2.3716664 0.8893669 2.9191194 -7.4169645 8.295481 9.117738 -0.9443449 0.71327597 9.528048 -1.4996418 -5.9964757 3.883265 4.233136 -1.6724823 0.6379278 1.0455331 9.659781 -0.7728869 -2.6750069 -0.42993805 -1.7821499 4.2231326 5.5574594 -10.084099 -0.7410037 2.819859 -1.1089501 -0.069847465 -3.1395526 -1.4809755 -8.729604 2.133933 1.8800356 -2.3433757 2.3905227 4.903714 6.1765566 -1.7195419 -6.3655186 3.3641825 -0.45238805 -6.9332757 1.5552381 -1.9797453 5.421791 4.4524684 -4.4501405 2.2924392 -2.0708644 8.76124 -0.51249015 2.5588987 -3.887885 -1.4186804 8.074965 7.3989697 -5.4608426 -10.729916 2.9759314 1.3066446 -5.65904 1.9551843 4.4741607 0.32718486 -4.420127 1.7582428 3.6017165 6.84599 3.3118982 8.69986 0.5746681 -2.7660987 1.6434819 0.22326203 4.8359075 2.772032 1.1944045 0.0074473843 -1.1724236 0.63049144 2.5587685 3.5195289 0.6424543 -2.0171099 2.427038 -0.7810128 3.8837454 1.4211321 0.6896665 -2.2871885 2.210057 -1.7741915 1.444679 1.8751917 -2.8533132 -3.388413 3.0427055 -1.1388128 -1.769976 2.6322925 -3.5044777 3.1998725 -10.989615 2.0150802 -3.839911 2.4610162 -5.255121 5.1503944 2.4691308 3.1926742 -1.9843193 -3.6417549 6.390467 -1.4693555 4.7642937 -2.7185564 -3.5226264 -2.7268624 -2.2132766 1.9589162 3.1175525 -2.120646 3.0540133 0.40462038 -2.2958825 -0.85502195 -4.894779 1.3213911 5.1466956 2.2165608 -1.1925836 2.5605376 -0.40641338 -2.8073525 3.9705849 -0.14015368 -1.9009582 0.36663562 3.8103244 -2.8511064 -1.6419411 -2.5574903 2.1249063 3.8784907 3.375418 -0.17599781 5.6438856 -2.7155097 0.6587409 -3.9263384 -0.50129986 1.7998372 4.500022 2.5318568 1.4900168 0.12011923 1.7846893 -3.015782 -5.147794 3.2691462 -1.3840288 3.8504047 7.154823 2.6691449 -0.9162293 -0.764676 4.2878327 2.3970628 7.663778 2.9185643 4.384481 -6.5809994 -2.035892 -6.333632 -1.3579211 0.9702748 0.999754 2.7461653	Ketomycolate type-2 (XII) is the conjugate base of ketomycolic acid type-2 (XII). A class of mycolic acids characterized by the presence of a proximal alkenyl group with a trans C=C double bond and a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.
10439877	-1.6577317 12.764653 -5.0934734 -9.270637 3.3834386 -13.608843 -14.712891 10.38914 -10.366817 10.019007 14.141028 -17.052032 2.0605195 6.5861197 4.5371304 -9.627118 4.37426 2.6320486 -21.808754 8.06297 -11.626028 -3.285713 -1.6272796 -15.533782 -2.6032088 0.9167664 -1.0756649 14.290248 -9.47698 -15.23017 -1.3127276 -3.9839592 1.4282279 13.39712 3.7197435 9.43286 0.4789784 13.754583 1.3369837 3.227144 -5.963367 4.0586195 -0.36637616 -6.0064692 -11.9174185 -3.4524539 11.558938 -5.3481293 -3.7250805 10.63483 13.824384 1.4831631 9.189824 8.700256 1.0457878 -4.303768 -3.6600547 -9.475931 -10.380633 -3.6822002 1.0526409 -6.349774 2.7656043 9.073237 -4.7055626 4.954705 0.9523407 -0.018080398 0.7318273 6.37167 1.1550589 1.2807547 -11.152369 4.6828947 -7.6289945 -1.3961524 -10.133224 10.722852 11.978433 14.85891 -1.1418782 -7.848172 -1.266082 7.5763597 -1.513863 -2.4181511 2.6390421 3.4630432 17.999575 -5.967777 -3.973156 -4.2412233 -0.82448554 4.605927 1.3135582 2.6695068 5.6831017 -5.5911407 -3.28265 4.6748347 -4.651551 -2.7268229 -11.565463 -2.2046645 -1.128671 1.799458 3.543436 -8.696403 -0.741382 12.416914 -10.774713 -3.0201428 -13.662544 -6.5893517 10.974757 -5.0387025 8.190812 10.190445 1.4947872 15.909475 9.197697 -4.0996437 -10.825231 -4.738506 14.511862 -15.192216 19.499098 13.62423 3.327167 10.783931 18.126904 -3.2048612 -15.573094 12.736057 13.652905 3.280982 -1.7174729 -5.6428246 12.253039 9.973314 -8.279503 -1.67936 -2.2378812 5.891443 20.338043 -16.75407 -7.5425625 12.205212 -15.366199 4.4085326 16.782127 -7.3763757 -17.30051 2.6043472 -5.4078827 -1.5614715 10.654031 5.7204247 13.281948 -13.009318 -11.315447 -3.1379938 -14.75913 -6.568681 12.237052 -9.326953 22.406263 13.043399 -11.612735 -1.1662762 4.9589195 1.3188545 12.618225 2.224624 4.158935 -6.008996 15.581809 7.397183 -15.25185 -8.295829 12.795595 0.9531553 -9.353601 -0.27390966 11.212832 4.043365 -10.541173 8.671629 -1.141743 3.9786212 18.07577 4.375447 -1.6253754 -1.8938334 -7.1681757 -5.885783 5.540083 3.730987 1.2760242 -0.39725295 -3.5042021 -18.68832 3.3500476 9.711508 0.96811116 2.282473 3.6456335 0.4179636 11.864167 9.959174 -7.363515 12.341691 9.939024 1.5330883 9.758187 7.2363734 -6.8415303 4.3046308 0.7711934 -3.9560626 1.3421259 -12.891911 -17.39202 -1.0680329 -21.554262 3.922128 8.830167 -4.7337418 0.33171174 -1.9599304 2.20929 15.873551 -3.8462307 -8.884083 -2.0808237 7.9990945 5.5838842 0.15880701 -0.5464345 -0.42988023 3.3136234 -8.095554 -4.097585 -0.79989684 -2.6152985 -4.66255 12.82761 0.0115893185 -9.013073 6.771454 8.446777 8.116101 9.862583 -0.71565664 -9.621106 -0.18173632 8.993224 -10.193334 -0.80362844 -13.511506 2.4102085 -8.373681 -8.684139 3.127359 -4.239795 0.011454053 -4.435505 2.9831526 5.008333 7.0299616 -0.48530325 -5.100574 8.532387 14.6600275 20.524723 -4.907132 1.9736551 1.8937212 4.750046 -2.132907 -14.008186 -11.301319 -6.4106317 9.104141 11.537199 -2.134752 12.248695 -5.0779953 8.061638 -1.369326 11.624967 1.3234345 14.699688 -7.2653394 6.3145294 -12.602431 4.36263 5.4200583 5.346517 9.784175	Dabigatran etexilate methanesulfonate is a methanesulfonate salt obtained by reaction of dabigatran etexilate with one equivalent of dabigatran etexilate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an EC 3.4.21.5 (thrombin) inhibitor, an anticoagulant and a prodrug. It contains a dabigatran etexilate(1+).
5167892	-2.9197376 9.132394 -2.6233118 -2.6646862 1.4749235 -9.018031 -10.690258 3.3164444 -10.391527 4.494419 5.328285 -3.1741004 2.3955157 6.577991 6.0338235 -4.3071647 1.935984 1.4550575 -8.7263155 5.3200946 -6.5219784 1.7291961 0.6557896 -6.633873 0.81513226 -2.4030507 -3.6873193 6.4639406 -0.61728966 -7.3639708 -5.1378355 -1.9241343 2.9874053 0.8616778 -2.206627 5.0606437 6.631473 0.8776315 0.008268148 0.21239707 -5.4586163 3.9534163 7.0511513 -3.6178906 -5.9991755 -4.2447963 11.297712 -5.3018136 -3.2665043 0.7326494 10.756964 0.53735214 3.304948 1.6146396 -6.522485 -2.1942346 -4.547556 -8.814314 -8.904615 1.7241088 0.4412572 1.7801312 -0.18962677 2.4005885 -1.0081928 5.9393997 -5.0453196 -1.1519322 -3.4875605 3.6380644 -2.2418458 7.0974755 -2.4262774 1.6430805 -1.2037127 -0.96571696 -3.0140398 7.001868 3.6772044 8.253021 5.7148337 -3.1577415 4.226165 0.13608858 -6.9526434 -3.0913668 4.812649 -7.0578976 8.374474 -0.34618086 -0.07054527 -12.6529 -0.05218 1.7223129 2.023965 2.1740391 -2.8708088 -0.5439303 -11.780997 -1.3618671 -6.4533057 -3.699635 -4.0020103 -3.6261516 5.017882 1.4602923 1.5039628 -6.7262683 3.0776887 0.71715784 -0.7475209 -8.168676 -6.6355915 -4.6686006 7.0592103 -4.7838745 7.352434 1.3987478 -0.50834507 5.5727606 -1.6566112 -1.4903942 -6.3123665 -1.0172205 11.504068 -8.309686 1.683476 6.2022495 3.9182713 -1.4358567 7.8558617 0.38220146 -8.678675 0.7704637 5.3869925 4.7718816 -5.579707 -10.153687 -4.329773 3.6895432 -2.2080534 2.5706916 1.075023 5.6007442 15.058966 -6.6033463 -1.0144587 -0.19276734 -6.766946 2.946375 15.613746 -11.677046 -16.210337 3.582538 -3.1497493 -0.18940845 1.0722913 -2.6207862 -0.16584136 -12.246787 1.394519 -1.9148012 -5.5845814 -2.136842 5.6082215 -1.9215261 14.545821 4.285711 -3.222401 -5.4182944 -2.2431962 -5.701475 8.436417 0.0876469 7.8335347 -7.4855604 5.195182 -3.0227008 -10.671426 -1.5043775 13.398132 0.81254333 -6.7357674 -1.7563545 4.5460744 2.5027318 -12.1554575 4.098379 -4.7799907 -0.8474067 9.969772 -4.896201 -1.9283459 -5.744715 -7.6942472 -3.9044018 6.0667224 0.41646248 -1.5523865 -0.8835347 2.6521058 -14.885352 2.4045277 3.338895 1.8493243 0.86148745 2.54581 -4.553845 9.528104 4.674176 -0.3841309 12.170472 2.193896 2.992716 7.9720583 1.3317423 -5.607619 4.7826066 -0.18251413 -5.1242323 5.4863276 -13.527164 -6.528626 -6.2463984 -10.832938 2.0970397 9.488873 -2.600086 1.8495679 -3.8916721 3.3976905 13.435924 5.4056635 -1.0030289 -3.644186 -1.7209178 -7.190935 0.17108792 2.9872901 -2.1509333 -0.76952964 -7.4615045 -5.1105137 1.1295214 -3.874637 -4.945511 3.9031804 -2.0265582 -8.577418 4.5815797 1.072481 10.207872 6.8629584 -3.586978 -5.103997 0.7368332 4.881443 -4.33159 -0.17370886 -8.762612 -3.8236005 -1.3258797 -10.306425 4.314668 -8.87924 -4.440393 -5.398507 1.2016196 0.47739628 7.9076266 2.715761 -2.3362944 2.621937 11.172865 12.998161 -7.3420343 5.539193 9.42083 -0.82753414 -2.6669357 -8.680725 -12.058982 -7.924315 10.596395 3.623134 -2.3065982 7.8195324 -1.3935109 5.0894284 -0.8327706 2.2680118 3.772217 6.984917 -3.0643227 3.7266653 -3.2443044 2.3702483 1.7140559 0.053156555 4.984034	Tetraphenylstibonium is a polyatomic cation consisting of four phenyl groups attached to stibonium. It derives from a hydride of a stibonium.
13263	0.08513092 4.6863837 -1.9159853 -4.6119733 1.8133653 0.56321883 -4.4315267 1.6239886 -2.9763463 2.9300075 6.652736 -5.957994 1.3707633 6.4856405 1.8607054 -3.8244483 -0.3763785 -1.7020603 -8.085284 2.8955648 -4.678513 -2.671368 -2.5989408 -4.017052 -4.8696837 1.7564477 0.8379744 5.3400087 -1.4845076 -3.6045477 2.3003542 0.24347696 -0.6718012 8.043495 5.084562 4.2864494 -0.8023702 2.029718 2.1961527 -1.7009389 1.7031863 -0.10050531 -3.3856254 -0.48996305 -3.3864255 -2.2677193 5.0493574 -1.76929 1.9724427 5.275532 3.3665764 0.3277225 3.2995977 3.7449062 3.1733544 -0.43606356 2.118993 0.11023638 -3.073854 -1.9694247 -0.09273556 -3.164201 3.4655507 4.825095 -1.6170552 -1.9393175 1.2912056 2.4762814 -2.6011288 1.3551837 -0.34934387 -0.2235183 -7.6508536 -0.93164265 -2.5002053 2.8416476 -3.3970625 1.9863973 3.3077304 3.0701196 -2.6239028 0.060630888 0.827643 3.4676075 -0.3093664 -0.2087909 -1.7824103 -0.15220551 4.894302 -2.5057628 -4.4502378 -1.6794277 0.61957926 1.0793827 1.075947 2.1673393 -0.041030675 1.3002903 0.9092911 3.3178508 -0.04249527 -1.6422533 -2.0446382 0.805138 -0.387727 -0.55752337 -0.4729005 1.1806284 -1.1946775 4.5683155 -5.473725 -3.3748722 -6.3791575 -2.9748456 2.4710135 -2.9277122 1.4956988 4.5236197 1.5726173 5.65105 3.9655142 -0.72452295 -3.0880253 -0.29476237 5.963703 -3.5397472 11.1338 2.6206434 -2.5696216 3.9890041 4.9677277 -1.1382489 -7.258633 4.2330713 3.2212615 -0.21664968 -1.970688 -0.29262435 6.261169 3.968118 -2.9798598 -3.6733248 -2.9652703 4.622162 1.4744866 -4.29156 -3.5727468 3.9208176 -7.9972014 0.6448059 1.7490065 -0.3002543 -7.8692975 3.2715063 -1.2988193 -3.7937715 0.63572705 2.2217717 2.525876 -5.7565937 -1.6487991 -1.1700486 -6.1714373 -3.4720113 2.9807296 -1.9211763 3.2693524 5.155233 -0.50863016 -0.8626758 -0.6212009 -0.8628424 2.6356418 -0.14030907 0.21921892 -2.1675622 3.6882076 2.8314152 -2.2867405 -2.6659338 1.6525505 -0.81573355 2.1458151 1.4754603 3.8536615 0.74686503 -1.2691014 2.4653444 0.7404417 1.1637554 4.5846033 0.39303342 -2.5184937 -3.3609395 0.6265253 -1.4451153 -3.4783826 -1.5486553 3.412837 -1.4209691 2.6765223 -3.2441685 1.4548144 3.682323 -3.2175126 1.6949177 -1.0575892 -0.024628177 5.1139846 -0.43027866 -2.2341495 3.5921218 3.896471 4.664833 1.7067928 6.1962833 0.06584269 3.3099499 -2.532867 0.7708456 0.6280066 -7.676713 -4.111241 0.2342478 -6.6598773 1.2472456 4.303644 -5.271588 1.4695303 0.32995853 -2.156717 3.0810812 -1.0935116 -5.33018 1.8775955 3.5082555 2.7214768 -0.36943233 4.1546082 1.1821821 1.3810234 -1.1510361 2.03096 -2.9287946 0.21605137 1.5165156 3.5665033 -0.6523913 -0.15807949 1.3952631 2.0120902 1.2784202 5.6378593 1.2091781 -2.9621673 -1.2091833 3.6452591 -2.018475 0.1753936 -2.6839437 1.1216533 -0.32164118 -7.018715 2.829885 -0.7192019 3.433266 0.8295226 2.034426 4.671802 3.2190802 0.4254987 -1.2902956 3.4426115 2.8286018 7.0817018 -5.411614 5.0171514 0.6846761 2.6380284 -1.2509533 -2.5791805 -2.257022 0.5158542 5.0269384 4.703075 1.2153741 1.1450119 -0.57549214 1.599954 -3.1647532 3.1742382 0.8632458 2.596706 -4.9513125 -0.6066373 -4.2957907 -0.7279935 4.1799736 -2.5956547 -1.0114398	Ametryn is a methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by an ethylamino and an isopropylamino group at positions 4 and 6 respectively. It has a role as a herbicide and an environmental contaminant. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.
25102846	-5.144496 9.470659 -3.3095567 -8.0404825 1.5820357 -15.743865 -11.956632 4.183525 -6.8752966 4.050083 12.3958645 -13.735912 3.1465774 11.848624 6.431937 -3.4530883 6.187335 -0.059814338 -20.341227 12.811664 -10.48267 -7.4516606 -0.33416784 -13.993981 -2.669925 -1.3276484 0.86340505 14.478027 -4.8484693 -9.476625 1.815218 -3.0146358 6.1615553 10.3082695 0.30233398 9.958546 3.7669694 9.121067 1.54756 3.1789489 -6.9722314 8.590809 3.4254823 -9.198567 -3.463791 -8.78885 11.680911 -7.658107 -2.858025 8.576755 14.38453 1.3869867 6.9674463 8.024694 -0.89520454 1.3689402 -2.1906383 -3.1214104 -7.5022106 -3.347125 0.038395107 -2.7198043 -1.5442575 7.427234 -4.9600873 2.1398327 3.5882754 -1.0594926 0.48546648 5.730301 2.3019757 5.311333 -5.421171 3.1687617 -6.6063213 -2.288127 -9.420033 11.6376 12.028518 14.273908 -1.5715672 -10.150551 -1.2563572 3.106081 2.3087475 -7.1474323 -2.9812496 -2.5399094 18.413738 -3.0010777 -6.0547805 -11.342375 -2.2242146 6.2632155 5.0872073 5.213734 2.9547846 -3.2815144 -12.225357 0.2919216 -1.4426204 -8.941344 -11.350478 -7.8176265 3.4830687 3.4300048 -3.7088466 -11.182072 0.25878063 8.474165 -8.676863 -6.63636 -8.56734 -2.741789 10.078156 -7.638142 6.267515 6.424449 1.7696385 10.291953 5.362728 -3.3338048 -9.984023 -3.6912372 15.671959 -13.131324 15.805209 13.355026 -4.1292863 3.1711843 10.397088 3.1606033 -18.136644 6.040649 15.769876 6.7228084 -5.2920036 -7.4046407 11.118963 9.189789 -5.2253485 -1.7892206 -0.3085548 8.531158 18.04052 -18.721457 -6.306717 4.5273943 -10.126842 5.02987 12.613688 -7.48897 -19.939571 5.344502 -0.13650082 0.6265838 11.980007 2.4776273 6.9353313 -12.624346 -8.752591 -2.2285874 -8.662314 -5.0454464 8.814612 -9.866789 21.740936 8.321942 -8.404617 -5.604774 -0.25977203 -0.392635 13.043624 -2.2281923 7.6775723 -7.154669 11.165393 5.0968723 -13.261134 -2.211251 12.801882 -1.8547022 -11.7039385 0.5726686 12.238532 1.5603279 -14.69402 5.1902356 -1.0077298 3.9259043 17.598137 -2.8214102 2.4742427 -7.3503656 -7.049879 -3.236394 8.83406 -1.0285196 1.1964213 -2.9993584 0.8414998 -11.180439 4.66395 7.4227777 -0.32232216 3.0210273 0.4381841 -0.34154212 12.553064 9.068146 -2.3346193 11.418863 2.6598337 2.5002818 13.6565895 3.7136402 -9.6824 4.0685573 1.2898524 -2.522173 8.126004 -11.626467 -17.16021 -1.6276783 -14.373729 0.053310186 10.44044 -0.10835564 0.16534603 -1.3688346 1.450091 18.09829 -0.18547235 -9.022661 -2.9147687 4.6449018 -2.0216312 2.4440813 -1.6837968 -4.1917863 1.9550503 -5.888748 -5.9274387 0.6764434 0.17288251 -6.420337 6.9550815 0.8116497 -11.265839 2.371464 5.874562 10.770423 9.83038 0.13056813 -11.262465 0.19609094 7.82863 -9.025887 3.3555353 -10.41494 -4.7200947 -7.891358 -7.7734914 6.971426 -12.464812 -1.2594573 -3.1719575 2.424931 2.9661343 2.6671858 4.4684877 -2.6988235 3.6964252 15.700707 21.982544 -8.32548 2.4003453 7.513834 1.4038353 -0.98161274 -17.882206 -11.610424 -8.004364 12.164181 9.088564 -5.7060475 6.121098 -2.8176935 9.548178 -3.6310549 8.970845 -0.41326082 16.625742 -7.246671 2.0567307 -12.353534 -0.071284175 -0.43308702 5.830755 11.110098	Cabozantinib malate is a malate salt that is the mono-(S)-malate salt of cabozantinib. A multi-tyrosine kinase inhibitor, used for the treatment of progressive, metastatic, medullary thyroid cancer. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent and a prodrug. It contains a cabozantinib.
56833961	-1.2948508 5.70489 1.3209873 -1.6494796 -3.8613348 -13.242165 -3.5074494 2.1500013 4.9388328 5.6243563 3.4633791 -6.160513 -3.310549 9.096849 2.9033124 -1.5074453 8.699404 -2.2199805 -17.312973 5.7439356 -4.9622173 -9.466561 -6.310857 -6.23648 -6.438906 -0.7636416 1.447098 9.757795 -2.3717728 -6.215238 0.09309168 -2.8160896 3.275128 7.363245 8.533894 3.7672148 0.9623506 5.0355163 -1.8562422 1.5851781 -6.4213266 2.2766793 3.40257 -2.9946847 -3.7339427 -0.42086917 4.871078 1.3959556 -1.8297805 8.4163265 7.5117073 -1.5468807 6.837328 0.81068087 3.9711688 3.042173 -2.824729 1.9231278 -2.9059293 -3.3363223 4.5021453 -6.4682274 0.9013643 7.558325 -2.8741882 -1.1773688 3.1035287 3.3979588 -2.0136154 -1.0653286 -0.7986648 5.1737223 -5.263959 3.7868822 0.8814286 -2.490395 -7.3677416 8.302497 3.3055074 5.2434387 -1.3473263 -3.5549912 0.375306 4.737938 0.45298997 -3.5783567 8.473981 1.163835 9.720597 -3.541014 -1.1412296 -4.299583 0.37614065 1.6889315 -0.7069446 3.08151 3.489902 4.6244197 -4.089498 0.2796182 2.2932575 -0.9881853 -8.408598 -0.7163933 6.2557855 1.5246711 -1.4524393 2.0045888 1.3758084 5.7284656 -4.880015 -2.219183 -1.2844211 -5.357986 9.201339 -4.7613163 -2.018631 2.156783 5.621047 7.305606 3.6325324 0.6437765 -8.818752 -0.932915 4.90704 -12.125714 9.5041485 8.265435 -4.2841964 7.7700324 2.8171408 1.4097868 -10.204841 6.3924065 14.49785 2.9998822 2.259262 -0.2900168 9.606863 7.8503656 -6.972535 -0.49051166 3.0695372 3.8023229 15.689419 -9.500602 -7.23052 9.207703 -8.859679 2.3206005 7.9627595 -3.1590598 -13.961781 4.3999114 -0.2742189 2.9874127 8.156132 6.289788 9.496243 -5.2482467 -6.9081745 1.2896521 -8.370134 -4.5544558 0.5758534 -2.0506518 21.250383 5.926149 -7.3261056 -3.5366101 3.2636955 6.3627586 7.3325553 -2.5366354 -0.22277573 -2.4345417 9.654831 8.286104 -5.078108 1.7430072 -0.24221805 -1.1298089 -8.682924 -0.97707266 3.0780146 -2.7460241 -2.1288664 0.30596977 -0.41233718 -0.008678958 8.095807 2.4262037 1.1573029 -0.66474473 0.8552058 5.848119 3.7459059 -1.4657006 0.6165118 1.9132239 1.9799626 -4.998681 3.6066236 6.758137 2.580084 1.5547557 0.46316868 -3.903266 5.262232 4.8664618 5.217136 2.8968604 -3.7517633 0.14160873 -0.27566394 4.6349473 -3.1821902 3.1087492 3.4759898 -3.0836332 2.0951643 -7.289983 -2.1401327 1.8634852 -8.177025 -6.466419 -2.0076215 -0.0026839226 3.0332422 0.28226027 3.4133673 6.251151 3.3955505 1.1585579 -2.080242 -0.910583 3.8450723 0.43559214 -5.4144354 -5.9410706 -2.53073 -3.736782 -3.8456695 -0.5124995 4.4182353 0.72940874 0.8527334 -2.0180182 -5.105415 -0.473544 5.46345 8.43465 -0.056463346 2.891815 -0.1996431 3.20827 1.2476679 -7.750764 -3.0569682 0.32941222 -3.6993356 -2.841703 -2.4628077 0.8147619 -2.2658648 -3.007277 4.701196 1.2559052 5.5662966 -0.1377281 3.0345056 -1.7767868 -1.0491551 5.68634 13.667041 4.8107634 -0.6473447 0.9518654 -0.16237803 0.28368872 -6.496107 -4.3419757 -5.951508 2.808117 7.442203 -5.885408 -4.9112043 -2.0548246 9.848847 4.2902327 4.980941 -0.586115 16.0814 -4.102419 1.1675019 -11.822188 0.47149837 1.8589966 6.0354223 5.1803102	Bruceolline N is an indole alkaloid that is 2,3-dihydro-1H-indole substituted by hydroxy group at position 3, a 2,3-dihydroxy-3-methylbutyl group at position 3, an oxo group at position 2 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a N-glycosyl compound, an indole alkaloid, a cyclic ketone, a tertiary alcohol and a secondary alcohol.
23674889	0.12124242 5.8878427 -2.2900856 -1.2398617 -3.1579173 -2.1578727 -3.594448 1.3231226 -1.9783397 1.6112041 3.9651506 -3.207148 2.1525326 4.689845 1.2585416 -2.5770144 1.9714376 2.0303051 -6.184665 2.2023807 -2.946075 -2.397676 -0.38071606 -1.5040427 -2.209065 -1.2819161 -2.0129738 2.758926 -0.9141507 -5.575011 -2.4017112 -2.9108825 1.6163416 3.8353324 2.165004 2.8799634 1.0737852 1.4883322 -0.3096162 0.32789782 -1.1263288 0.4026329 1.9792751 -4.5672336 -2.3707695 -0.95794266 3.3978927 -0.09439245 -2.293056 -0.5317831 6.578008 -1.2709932 1.7415823 3.8286736 -2.5853012 -0.38841453 -1.6781281 -4.6393466 -3.2487493 0.5953531 0.9086199 0.36837476 -1.3092185 2.6410363 -1.1934615 1.6082019 0.65309083 2.3599207 -1.5053802 1.3298154 -1.8705825 0.70110273 -2.4148061 -1.4010892 0.25553045 -1.8961983 -0.870684 4.8689795 4.0969167 5.8330064 2.6460652 -3.357125 2.0198627 3.5125322 -2.3369853 -1.6738155 2.2874093 -1.6838516 5.0481877 -2.1238265 0.07052 -2.89454 -0.6976054 -0.98312575 -0.7344513 4.3829665 1.2925538 0.010808058 -3.9806504 -0.73536885 -2.1798978 -3.393192 -3.8514764 -1.593185 2.7537615 0.124022454 2.8929136 -3.0835955 -0.99103177 2.8407035 -1.6904663 -2.9557614 -3.0170252 -2.3844903 4.7629333 0.31390226 2.049737 -1.6968524 1.9496617 3.6847787 1.5411613 -2.2484431 -6.993314 -1.3309085 6.2961707 -5.3684616 4.219765 3.4909565 3.1935434 2.2247133 4.341113 -1.6301383 -5.6491337 0.28951198 6.646298 2.5379198 1.5001038 -2.9804254 1.577135 4.4722314 -0.57824445 0.33722383 -1.5300173 2.575114 6.902853 -2.1575887 -3.0475836 3.2345037 -1.8911598 0.07900123 4.6725802 -1.843998 -12.019376 0.56761265 -1.0665134 -1.7440053 4.195396 0.35275692 -0.23713349 -5.1321564 0.776006 0.57384795 -4.9229937 -0.31328246 3.3515017 -3.554936 8.025584 2.7586389 -4.434081 -2.5460713 -0.49018484 -0.10870555 3.9677927 -1.9239411 2.1891956 -2.8735442 3.6954737 0.85135186 -1.8229887 1.8306626 2.6089137 -0.81641936 -4.2367163 -1.5288663 1.9388617 -1.0197293 -6.1233 5.8264832 0.40407997 -0.41893333 5.40072 2.2829173 -0.9218357 -2.3175774 -2.6681988 -0.8389501 5.4108014 -1.139779 -0.56845295 -0.029001057 0.18067938 -6.359948 1.5691363 4.55966 0.42170352 1.4193919 2.5688663 -3.9556625 4.4892755 3.2308965 -0.3349861 6.7673235 3.5417936 0.6786755 6.2533045 -0.6688085 -2.1971855 2.7986336 -0.4197514 0.35043594 3.46149 -9.250084 -2.8190017 -1.4126576 -7.3038774 -1.8028545 4.615655 -4.1242647 1.4521382 -3.679839 2.2943842 5.8452005 3.613976 -0.9965324 -0.3216061 -0.89615047 -0.93967116 0.61438316 2.2665327 -2.0806317 1.354561 -5.627626 -4.412099 1.415808 -1.4932586 -4.1438317 3.0603328 1.5534151 -3.4740052 0.42554095 3.5947993 3.6173244 2.4329028 -0.5466962 -1.8503188 0.66558987 2.6297991 -3.047213 0.980016 -4.990441 -0.41756445 -1.6193107 -5.8319097 2.6743321 -3.904058 -1.7336125 -1.3056788 -0.2650492 1.996969 2.0293298 2.969083 -1.1157714 0.9073845 7.0625715 6.2593956 -2.586526 4.2974076 5.0347757 -0.32891804 -3.3651142 -4.476828 -5.9662004 -4.3157535 5.192403 4.895241 -2.3017812 0.087623745 0.8490834 2.9306407 0.41386226 2.2802334 1.0987947 6.9784875 -2.4550064 2.4653485 -3.3165321 2.7703514 -0.29638028 1.0666152 2.841755	Phenobarbital sodium is a barbiturate that is the sodium salt of phenobarbital (barbituric acid substituted at C-5 by ethyl and phenyl groups). It is an organic sodium salt and a member of barbiturates. It contains a phenobarbital.
119207	4.612554 5.037708 -3.9170425 -0.15234812 -3.1112452 -8.765041 -6.3760595 -1.5748605 2.967526 8.312699 8.943143 -6.519506 -2.2156425 12.750246 4.9796247 -0.23877403 9.622833 -2.3048973 -10.281617 8.416946 -8.390182 -8.283475 -8.5626335 -0.59193647 -8.151087 0.51000994 -1.5584352 14.932626 -1.9524271 -4.3013644 -0.3997141 2.7906282 -1.1698158 6.609024 9.242054 1.3450925 -1.9416393 4.6386085 -3.953639 -1.0480534 -5.4870505 3.1197078 11.909088 0.11827541 -0.64065766 -3.799255 4.9502597 -4.548012 -3.7138445 6.512199 5.1857347 -3.0107417 6.2750306 -0.07883996 1.4868584 8.312056 -2.1000648 6.1452355 -2.8917737 -0.17844586 6.2564325 -5.7393975 -4.58898 7.4230175 -5.159084 -0.9700048 2.3437452 4.5375137 3.193945 -2.6229877 -3.4481807 0.5725843 -2.5526502 -1.0663742 5.0353236 -7.033822 -3.9470353 11.840987 6.1524014 6.583089 -1.4128789 -3.5490017 -0.9845021 8.01736 1.8417002 -7.192274 2.1452422 -3.0784066 13.489859 -5.519798 4.747929 -2.5152166 -5.4719863 2.9638395 -2.680612 5.178838 1.0284534 -1.015186 -3.9991515 -0.5794208 -2.7356033 -9.555651 -9.79641 1.3018607 6.545863 3.351599 -7.3394403 -10.358662 -5.1635284 7.554176 -12.336533 2.8946822 6.032991 -0.93991303 7.108842 -4.4386644 -0.59972215 -0.74115634 4.042115 8.911165 3.8896532 3.3916273 -5.321627 -6.0315523 9.297619 -9.959763 10.572887 3.1454177 -3.990937 9.360556 3.791524 1.3604907 -7.7767367 2.5797763 7.317048 3.7442966 8.371921 2.8256767 6.969561 8.007111 -7.079056 0.76141423 0.5398275 4.231202 2.1582127 -2.785099 -6.8591437 5.553495 -3.0466478 -0.66980994 -1.8570919 -4.1454906 -2.931358 -0.39583275 3.96151 -0.7908196 5.6942477 2.6068156 5.522066 -2.9280381 -4.9815016 2.873454 -8.993145 -1.4601398 -10.260533 -2.9320924 8.532055 0.032728925 -5.670762 -3.1366563 1.7771598 3.5171108 2.4460857 1.3853084 -2.395103 -2.1447067 0.31170136 8.439658 -1.5810204 3.979714 -2.8344653 9.357919 -8.486637 -1.159683 5.641847 1.1395302 -2.1375272 1.0450085 2.393778 2.4695256 8.551344 6.5751843 7.4038196 -4.4861383 1.5028825 -0.16294485 8.51041 -0.45377257 0.44929636 1.8987819 2.2014303 -3.4721103 7.6365423 7.2210207 5.954703 8.40968 2.5504093 0.159911 1.6501963 7.5403504 -2.279512 -0.97753376 -4.9397573 -4.79124 3.569481 2.4588034 1.0104187 -5.830591 -3.2662923 1.3242875 4.1497083 -6.4810705 -5.0682473 1.00985 2.4029915 -8.46634 -1.1680301 2.0814016 1.7173754 4.5470004 -0.82663745 1.1634555 6.1331987 -1.0165744 1.4365208 3.3678281 4.707687 1.0380824 -2.3671308 -8.03441 -5.8451962 -3.233788 -4.643909 3.2140038 -6.805229 -1.5482515 3.0528028 3.5812967 -2.5714996 -5.1399584 1.5040824 2.1775708 -1.1898532 1.9204434 -2.215512 6.7643304 5.085276 -4.14305 2.7578447 1.3184094 -6.4480667 1.9581797 -3.3974562 0.9618468 -6.9146957 -7.3872023 0.68878204 -1.3488889 3.8769982 1.0662932 -1.5969856 -1.6146533 -4.605897 9.568957 9.146003 -1.9720944 -1.673326 -3.1742988 -0.42260146 -8.544977 -10.091831 -5.3076334 0.24242783 3.8572452 2.7358396 -8.97964 -8.713829 -1.7095773 10.138916 4.105669 2.6567583 -3.1596673 12.229154 0.33868894 -2.7500458 -8.826593 1.5631077 -3.536667 2.0547414 4.94615	Testosterone sulfate is a steroid sulfate that is testosterone substituted by a sulfoxy group at position 17. It has a role as a human urinary metabolite. It is an androstanoid, a steroid sulfate and a 3-oxo-Delta(4) steroid.
7410	-0.9835093 2.5376737 -1.1007903 -1.7787402 -0.5758827 -3.852994 -3.0244899 1.4459834 -2.3128345 1.6971915 2.3179991 -1.5743988 0.20665614 1.3348448 1.6305422 -1.5025256 1.076621 -0.09556557 -3.2605808 1.27406 -1.3182182 -0.59308517 -0.30232865 -2.4713671 0.47526008 -1.169834 -0.28536373 2.9651113 -0.45023486 -2.7557507 -1.2980962 -1.2037723 0.92036724 0.6877593 -0.48384395 2.299585 1.8222443 0.8138018 0.37679785 0.65319 -1.2269454 2.3553345 1.070466 -2.0159075 -1.513061 -1.2114825 2.6719477 -1.2407397 -1.1162465 1.316495 3.677734 -0.3903969 1.2116814 1.4027287 -0.56956065 -0.8672782 -1.3392487 -2.8321972 -2.3637998 0.22112916 0.82834816 0.22538723 0.2207635 0.9204848 -1.5185308 2.0614138 -0.43066922 -0.3880229 -0.45056498 1.4788632 0.048917502 1.9415575 -2.0441256 0.6807037 -0.66963184 -0.89487875 -2.144872 1.3634224 1.5801926 2.7235162 0.73163354 -1.4729012 0.41129664 0.3493855 -1.0923691 -1.3377299 1.1637465 -1.9803883 2.2916055 0.26789957 -0.6155734 -2.530608 0.17696749 1.60105 0.15744083 0.43659538 0.19339922 -0.2455123 -3.2142055 -1.2796175 -1.4753771 -1.3697895 -1.7178775 -1.4161295 0.78303874 0.5332782 -0.19610664 -2.581293 0.7552285 0.35659796 0.026816126 -2.357014 -2.7352583 -1.2532111 2.5065916 -1.8229214 2.4014792 1.7013062 -0.050138455 2.3039944 -0.44511652 -0.5051071 -0.8429971 -0.35219973 3.066526 -2.633257 1.7085074 2.2721372 0.8287934 0.56012267 2.7375064 0.97682035 -3.8918734 1.4904939 2.0146248 1.3509372 -1.7618668 -2.065696 0.82087135 2.5175347 -1.1128463 -0.21910137 -0.61719656 1.8398325 4.311419 -3.6147237 -0.18474127 0.26308337 -2.4376013 0.95615125 3.522103 -2.8047788 -5.4368143 1.2834308 0.40220648 -0.646702 1.0727268 -0.5391611 1.2505877 -3.6595674 -1.2347686 -0.40055335 -1.0459237 -1.6657826 1.7041568 -0.9880317 4.1854367 1.9630133 -2.672196 -1.4578688 0.041696027 -0.47393394 2.502653 0.87310463 1.202787 -2.17037 2.4324338 1.1287934 -3.0318627 -1.19575 3.7538946 0.20877874 -3.0032117 -0.08400471 1.2234772 0.7255412 -4.1229663 1.7608976 -1.3875549 -0.09664575 3.2169921 -1.0789001 0.13660833 -1.4031779 -2.2601228 -1.3057265 2.7494423 0.40435287 -0.35398936 -0.021744944 -0.50601727 -4.120789 0.17671262 2.001043 0.12911105 0.3870108 1.5938914 -0.7951611 2.9047947 1.7761949 -0.4361838 3.2159052 0.8011948 0.103941575 2.4389985 0.59711504 -1.4896584 0.8261937 0.16785689 -1.1402361 1.2568725 -2.0158007 -3.0571358 -1.2098447 -2.9426115 1.3062106 2.6312265 0.028781146 0.2302179 -0.6825061 1.0684452 3.851649 0.37704518 -1.100861 -0.5224122 0.28478312 -2.0400229 -0.5706339 0.051076084 -1.0122992 -0.19590929 -0.72812736 -1.2784834 0.33342293 -1.5889072 -1.8695529 1.6739376 0.37205198 -2.426981 1.1970837 1.0089197 2.7384088 1.5045588 -0.9968533 -1.8573569 0.25527957 1.2967386 -0.7303015 0.4829544 -2.5159807 -1.0306877 -1.3779415 -2.727574 0.97050923 -2.845243 -0.23421241 -1.4631327 1.0083923 0.3391412 1.3597629 0.6215861 -1.2911314 1.3368925 3.9050298 3.4126272 -2.1841667 0.73362505 2.6609735 -0.3091461 0.10798758 -3.7110953 -2.0829773 -1.6714106 2.483263 0.794924 -1.2151722 2.492425 -0.036533073 1.7419839 -0.46097803 1.6849587 1.0947596 2.3138924 -1.1573037 0.5341944 -2.3228407 0.79480237 0.1717324 0.591158 2.53825	Acetophenone is a methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. It has a role as a photosensitizing agent, an animal metabolite and a xenobiotic.
91826551	1.428959 13.842076 -0.011333793 0.9966098 1.6184433 -20.225513 2.7465158 6.1875176 14.680402 2.7434618 3.190476 -8.921429 -7.1321535 16.44802 3.675448 -2.3159072 7.9084983 -4.248744 -28.148243 13.844093 -8.870613 -15.851151 -12.57105 -4.4481506 -11.092489 1.1536807 -0.5693582 9.418124 -0.6613002 -8.955306 0.723258 0.8426413 4.811455 9.904287 18.591677 2.3827093 0.5375187 9.716033 -1.37954 -3.0947955 -8.571046 6.031896 -2.477689 -5.549507 -8.303741 0.9733192 2.6908653 3.1677566 1.7963581 11.925931 11.806943 -4.6685414 7.7386155 4.1343055 13.950502 -3.5260887 -4.06581 1.0604825 -7.900568 -3.3694968 2.7469525 -5.07987 4.670332 8.008485 -7.1922064 1.3984475 2.3806772 6.4332395 2.859583 -5.3254876 2.7662606 5.2691445 -13.559081 5.205396 0.6169835 -3.2696579 -16.74603 12.179582 3.0841765 5.3734326 -6.9895005 -9.284947 -0.863438 3.926482 -0.6093289 -2.006437 12.204271 3.2888324 8.457369 -7.8475375 -3.7599063 -1.0195668 2.9038358 1.9458408 -4.837322 -0.59152234 11.075055 0.6384903 3.7235982 -2.6822166 7.2154636 0.50670785 -15.266174 -1.0255408 8.939562 1.0899441 2.8435187 -1.2227119 2.471861 8.956527 -10.188672 1.0378399 0.81035286 -1.8168133 14.924027 -6.7048607 -1.6441463 1.0746043 10.99336 7.61829 11.424242 1.6358166 -18.60799 -3.5136104 7.22818 -18.66879 19.781029 8.500515 -7.8840256 12.531558 4.051159 3.9553885 -15.524242 14.903671 25.718204 2.8988206 11.786048 -0.12376267 16.16154 17.716005 -2.4868147 -2.731203 1.0443273 6.0477033 23.43703 -6.783253 -6.2645 19.797583 -14.935509 1.8417133 12.489219 3.5881584 -20.237125 1.4126455 -2.470318 5.587237 18.726492 11.495153 15.552412 -8.459951 -13.296426 1.9418329 -17.381048 -1.5352013 5.62589 -7.813037 28.47524 8.082401 -11.174869 -3.168071 8.729349 10.348355 10.326532 -4.571236 -1.9372263 -2.1595938 15.072104 9.367055 3.3625035 4.4803076 -7.977699 1.0279537 -7.974369 -1.4006627 5.15087 -5.171449 2.0424795 -5.3831863 1.2790564 -4.5637426 9.166138 7.0198803 3.610925 1.1862272 -2.3631344 7.624015 2.0160735 -3.3937798 -3.8783307 0.71556413 -3.0278196 -5.5610547 7.4694786 13.042597 7.182642 4.3489103 -1.0276829 -3.0893228 4.652869 10.242146 5.126512 0.8116332 -6.532573 2.3815382 -3.7748404 6.6990137 -0.37753934 5.8739166 5.6082745 -5.9853396 -5.3235383 -8.814081 -3.2667165 5.8637953 -5.949093 -11.859809 -7.444642 -1.9327966 4.4898963 -2.7105114 1.1624937 6.4318852 1.3298427 2.378194 -5.9948964 -1.7869105 11.567 -0.9997452 -8.755912 -5.730899 -0.61645734 -5.791731 -5.7162232 -2.3448267 9.248563 -0.6680087 2.1518679 -5.6479278 -1.5755537 -3.1413143 5.720088 5.6189146 -1.2400312 4.8393397 3.9266975 10.1722975 -0.68097794 -15.907883 -5.687255 2.6192887 -6.639988 -3.5494008 -1.9096526 1.0682449 0.9656371 -3.476982 6.2676344 1.1852906 4.301341 -1.3110386 2.3872938 2.4709108 3.4730425 -4.3187256 15.330754 11.014182 0.24126205 -9.023541 3.3546112 4.4836593 1.6553079 -7.4164276 -4.185026 1.0657003 7.646421 -11.223337 -4.449533 -6.0528355 10.323601 1.1137605 1.1206281 -7.695223 17.13079 -5.823511 1.9236431 -12.014657 -5.049312 -0.8964753 4.777327 5.7139297	TDP-beta-L-rhamnose is a TDP-sugar having beta-L-rhamnose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a TDP-beta-L-rhamnose(2-).
46931141	-0.018839642 10.624033 3.0080075 -3.9582336 -7.0354223 -16.412424 -0.6049651 -2.1820636 6.7783084 3.4894922 3.2563694 -3.7130885 -6.8289537 5.1066074 1.4115369 2.2957456 7.9005504 -3.0903735 -20.664175 11.715533 -4.864276 -16.749218 -10.033466 -4.3955703 -6.7275586 3.5608273 3.9464364 9.091855 0.74033964 -6.2047853 3.5032935 -7.038306 -0.001629129 9.813494 13.853448 2.9381347 -4.2849 9.836255 -1.9111165 0.71914846 -10.672502 6.93974 4.670605 -2.4726996 -3.2726471 -1.1460364 -1.1644275 5.37623 -6.2349625 13.579654 8.289908 -2.1319118 6.0807595 2.0585837 6.6199975 5.9769998 -1.1251875 12.311506 -2.0148416 -2.6470425 6.4502525 -8.620082 1.7532675 14.398996 -6.1685696 -4.0019894 7.987583 3.3779826 1.9853525 -5.7289042 -0.2742818 4.443699 -9.894275 1.4685042 2.0199444 -2.574298 -9.023553 11.436886 1.3306718 6.48472 -8.9048195 -7.614353 -2.213894 5.0877643 6.2576632 -6.3955374 5.4789643 2.3798585 10.51882 -1.3694086 1.348124 -2.3253868 -1.1031104 3.4327013 -1.6156006 5.277771 5.7271824 0.57776886 -3.5444832 -4.03145 9.251588 -3.3153987 -10.831342 -4.3100734 6.643335 2.9547784 -4.3716054 1.6571431 -0.7431395 6.5847173 -5.374134 0.7897514 1.369627 -1.1620834 14.975227 -6.842606 -5.068211 5.1490693 8.609248 5.2424192 3.5133007 3.7630672 -10.884542 -3.2127504 6.503306 -13.898012 9.418244 11.822402 -10.069347 6.9494853 -0.7540912 5.8348675 -15.848983 11.047396 19.804846 0.65320265 2.3075192 -0.00010025501 18.691149 10.013408 -5.1177883 -1.264289 0.734607 4.9660945 15.215573 -13.555698 -7.949527 12.552623 -6.220606 0.8751918 1.4654763 6.521103 -10.51947 3.4303708 4.158063 6.7505713 16.657057 10.403133 13.26132 -5.6073027 -14.158344 -2.2185402 -6.740496 -1.9739952 0.49355066 -3.520956 23.255428 5.125631 -10.768718 0.005134288 5.512457 8.390122 7.9316063 -3.8783624 -4.0509377 2.2713885 16.891937 13.434459 -5.0555086 -1.8324795 -6.613031 -3.0764844 -11.915633 5.0940943 3.8895876 1.4150999 0.08742304 -1.9136406 5.3709674 1.0560538 8.716732 7.412503 4.476547 0.34451607 2.325864 6.5065885 9.240328 2.686966 4.677958 -0.15888917 -1.0960424 4.2925296 5.657709 10.927384 5.295759 -1.420413 2.6385865 -2.1456625 2.742701 6.611162 5.755811 -1.2667018 -6.708103 -3.6332085 1.4840758 4.119113 -3.742605 -1.197238 7.4968076 -1.1575599 0.6875485 0.4171314 -3.2210283 11.097383 -10.551233 -6.0178823 -6.394062 7.906135 -0.7421026 5.945413 3.1804333 4.0499477 0.64128184 -0.35819227 1.3795873 -2.1234522 7.231508 2.393637 -13.0752535 -11.038869 -0.5409558 -0.15970202 -3.9693928 -0.081618845 7.8470287 -2.5912626 -2.3842995 -2.888489 -4.608855 -2.0059981 6.827245 2.3311143 -4.6338353 6.1451745 4.846401 4.9319572 2.6913333 -9.639482 -2.789603 3.656113 -7.520792 -5.7426457 2.7946742 0.599923 2.4169583 -3.9312992 7.09275 0.60366905 7.763587 -5.2426257 1.1151931 2.3439226 -3.856826 2.479396 12.927141 12.360085 -1.873038 -4.3482976 1.7614996 3.56984 -2.4897747 -0.3070311 0.76620096 1.9218802 8.110547 -6.2744117 -7.6150026 -1.2650495 9.727308 2.04035 7.631618 -10.9328 19.531523 -4.692896 -1.5850326 -16.818829 -2.1740718 -5.859819 9.417367 7.7494707	Alpha-Kdo-(2->8)-alpha-7-O-Me-Kdo is a disaccharide derivative consisting of a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl residue and a 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranonosyl joined via an alpha-(2->8)-linkage. It has a role as an antigen.
77844	-1.9006342 0.7638626 -0.03643492 -1.5755427 -0.7294964 -2.696421 -3.28899 -0.3508399 -0.4683584 0.39008674 4.7078834 -4.9002595 1.0252875 7.839066 3.623872 -0.13827938 1.6809059 -0.8044503 -5.7061954 3.4648848 -1.0953957 -1.6865315 1.4758376 -2.8612924 -0.9618853 -0.20071657 -1.176745 4.8078084 -1.824976 -1.8097352 1.5351428 -0.10377001 1.8725934 3.5415285 -0.35809723 2.5435128 -0.51934737 1.5794505 0.3772522 -1.5858144 -0.44736227 2.428762 -0.71163934 -4.592197 2.1714048 -3.7114155 3.850952 -3.4867089 2.4445012 3.0951245 3.2754593 -2.5104084 1.9696875 1.5846672 0.22265637 1.0556185 -2.0345414 -1.94016 -2.4814134 -1.0378286 -1.7997576 -1.0916516 -2.2960176 2.38484 0.5455809 -2.464821 0.41478238 -0.22841215 0.23516145 1.8169912 1.4720296 0.40765333 -0.8925804 0.792081 -1.6155821 -1.1488696 -4.1302543 4.84407 3.4454236 4.054147 0.69398695 -1.7840326 -0.23119213 -0.36793277 0.83671373 -0.5002621 -1.3908863 -2.416534 5.9988613 -1.5920221 -2.4244463 -2.1276252 0.98389536 0.11140609 2.507158 1.0781668 1.876838 1.0638742 -0.7602139 0.08946797 -0.9251169 -4.150752 -2.6978805 -0.6173749 0.6810651 1.9088826 0.2604386 -5.65848 1.0470189 1.7483661 -1.5454674 -1.6363797 -2.6495466 -1.0052215 2.5977774 -1.0172668 1.4114608 0.036909886 0.21668799 1.3099048 2.1212316 -0.27205467 -0.4710312 -0.5033504 3.7893243 -4.8933096 3.6534138 1.499751 -1.9270328 0.80602676 1.7698258 0.34801027 -4.167009 0.12860751 3.823108 2.8041503 -0.6469553 0.19656718 1.7362654 3.863756 -3.1492116 -0.26785287 -2.993647 -0.042746007 4.9336905 -4.911611 -0.96978825 -0.42982793 -2.2799911 1.9594251 3.4442244 -1.5258482 -6.918256 1.6577687 -0.4269367 1.8247437 2.4672763 0.20127071 1.8313521 -4.274714 -2.6643407 -0.20539859 -1.446148 -0.84168607 4.914365 -1.902084 3.8868709 3.9621546 -1.9527233 -1.0962853 1.6851058 0.752537 2.0487084 -0.5266237 1.659194 -2.2939444 1.8892012 2.2984717 -2.075758 0.31065178 2.191972 1.3520906 -2.8592846 -1.6603574 2.0431802 -1.4655132 -3.9642656 2.2275457 -0.5122372 1.2055016 1.0434706 -1.3124902 0.69201875 -0.6450988 -1.8415375 -1.646337 0.4302657 -2.1871717 0.15247543 -0.37485677 1.4365373 -1.8623482 1.2397132 0.9608254 -1.1004299 0.2817661 -1.6293997 -0.22836268 1.9828815 2.0717034 -1.5870662 2.684161 0.13552158 -0.06505601 2.0084362 0.5107428 -0.66226584 3.5500047 0.50003904 -1.207331 2.3670285 -4.288916 -3.6193452 -0.529127 -3.1565402 -0.82918346 4.185137 -1.385255 0.34417963 -2.8271317 2.0232449 6.067701 0.5779166 -3.2714496 -0.7899666 0.6615443 -1.4971424 0.13454112 0.5186242 -0.63762105 0.22589526 -1.0645087 -0.75241506 -0.29033262 -0.8360956 -0.8515067 2.353766 -0.42914686 -1.4976957 0.03704278 -1.5499251 2.439464 3.721762 -0.6941869 -1.9166372 -0.20988578 0.09460662 -1.5186645 0.6535702 -2.7699084 -1.0960355 -2.1262329 -3.119807 2.4181235 -3.5166967 0.46559715 -1.7260191 0.45398575 -1.0004184 2.2891662 0.8237223 -2.9486356 0.69558746 3.866515 4.8149896 -2.9580493 2.46331 3.1172013 2.1665263 -0.526712 -4.7215753 -3.4070308 -4.471477 3.819602 3.4954116 -1.9278146 2.7487133 -0.1901012 2.7360709 -0.24193025 0.53533214 1.0281888 4.4309797 -2.139625 1.0249104 -2.6808002 -0.73825324 -0.04985179 0.22843361 3.519754	3,5-dimethoxytoluene is a member of the class of toluenes that is toluene in which the hydrogens at positions 3 and 5 have been replaced by methoxy groups. It is the major scent compound of many rose varieties. It has a role as a fragrance and a plant metabolite. It is a member of toluenes and a member of methoxybenzenes.
5748612	-3.1264248 3.0155025 1.8250997 0.09962632 2.2732358 -14.145781 -0.6948014 -0.41229045 3.373447 6.128331 1.6879982 -7.834258 -3.5758903 5.510757 5.77398 -3.0835874 2.197948 -5.097629 -18.244215 8.324823 -6.789104 -7.9039884 -6.640372 -9.003736 -4.680414 4.0989017 0.64281404 7.787737 -5.7135725 -6.5796785 -2.9707398 -1.7768888 0.881618 10.074544 10.022357 3.0067065 -8.231542 10.71676 0.9964607 2.7065542 -5.0260963 -1.2514971 1.0758296 6.761202 -7.02758 -1.5234205 2.6959677 1.9481453 -2.1124086 13.4784975 5.5215373 0.50774795 9.324244 4.0939717 9.660135 -0.3364765 -4.45805 5.184962 -1.2655042 -3.3877275 1.622587 -9.541932 1.0371991 8.1166935 -5.055408 -0.22529976 0.12405896 2.0967915 -1.8546588 -2.5311725 2.5237873 1.7661115 -5.5355444 2.3085768 -1.6282904 -5.174997 -11.283329 6.76428 0.31369004 3.2460346 -4.6255517 -3.952074 -2.6624973 5.99731 1.4236804 -1.4447979 1.9389467 3.2405162 6.258949 -2.0874984 -0.52142036 2.2914839 -0.008748576 3.9818954 1.0525923 -3.78797 6.2532616 -1.0587457 1.2606473 1.7643905 1.3603479 4.3083878 -8.113167 1.9202758 3.2763593 2.429064 -0.2559759 1.9172665 2.7460928 6.171838 -8.693983 4.158431 -1.3738536 -2.9686759 4.1684203 -4.8702683 -0.70079005 3.728283 5.81003 9.4588375 7.9596257 3.3550692 -7.4966125 -5.07381 5.9794936 -11.593783 12.433309 4.666833 -5.336302 7.1057844 4.3298736 -0.31013533 -4.803623 11.205529 8.804652 -0.6315995 3.7955472 -1.7792192 10.366371 6.850391 -8.250814 0.9902004 2.960302 4.0817327 18.902967 -4.558881 -6.8454328 10.854703 -9.314606 2.1311607 5.8539033 -1.0768424 -4.1303277 1.7473692 -1.0227045 3.9226148 7.781638 6.7418394 14.423309 -2.8883083 -13.422803 1.9559222 -7.0788608 -1.1972184 4.7210293 -1.6022618 15.927025 7.4248223 -6.5805016 0.855034 5.33578 8.171937 3.9333982 -0.15662682 -2.0401907 1.5421773 13.480317 10.035087 -5.0725784 -6.2356014 -3.1771386 3.7890768 -4.5369067 -0.2021038 3.9020476 1.856943 -0.7426903 -5.657283 4.902619 2.5966537 7.1934514 7.1849637 1.7815827 2.6952784 -2.1117601 3.6320953 1.293805 2.9307992 3.613086 -1.1542765 -3.4589875 -6.125718 6.374566 8.67518 2.2859635 -1.6963919 -1.1911063 -0.38522598 2.675387 4.3112044 -2.7791557 0.06687416 -2.1473005 -3.0623448 0.29491997 6.571335 -4.51191 0.4120812 3.719433 -5.7603083 -4.3394237 0.19034332 -2.219047 6.315271 -10.0825615 -5.039337 -4.6552753 2.5317147 1.4181161 4.7600517 2.6968777 4.416987 -0.5958403 0.64007235 -2.4115748 0.73569334 9.259209 -0.0917391 -9.032433 -2.827427 0.039698943 -3.752596 2.2809348 -2.3116982 2.755213 1.8472037 6.1685257 -8.379571 -3.6597135 1.2818184 3.0440302 3.3772712 -2.4388778 3.0059586 2.1830578 3.138713 3.6717155 -11.969933 -5.890376 0.00088459253 -0.5769583 -5.970424 -1.8724921 -3.6346438 0.8344869 -3.6540437 6.094802 2.7882233 8.557332 1.6785913 -1.9770094 -3.4557214 2.456012 8.628485 10.707419 6.7385745 0.06925118 -4.746844 5.815124 -3.0338578 -4.4199114 -3.8129058 -2.676571 1.6869342 11.40955 -4.8028927 1.037702 -1.4651657 11.0665655 5.8907776 9.834155 -3.0667086 11.404137 -1.6430453 2.4569745 -8.137615 0.42464596 -0.047998935 9.151708 2.260136	Glucoberteroin is a thia-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 6-(methylsulfanyl)-N-(sulfooxy)hexanimidoyl group at the anomeric sulfur. It is a thia-alkylglucosinolic acid and an organic sulfide. It is a conjugate acid of a glucoberteroin(1-).
11667655	5.890515 12.891724 0.68342763 -6.5816655 -4.284532 -7.9003954 -8.551895 2.0519779 -12.4171 8.9177065 14.181947 -7.1679263 5.874589 5.8224053 4.1161413 -4.805398 7.8814826 5.7604837 -17.129587 6.1738176 -2.651279 -4.830862 -0.72069263 -9.067119 -8.823301 5.2655897 6.8525825 13.943584 -6.2328725 -7.723274 -0.72720504 -4.9297857 -5.489808 5.6244664 16.851467 9.307905 1.3754938 5.6708226 -0.25768852 4.787904 2.6843889 -6.412078 -1.1962864 0.44607022 -8.622207 4.7779155 -0.27486444 1.5366151 -3.7737892 2.4207258 8.768134 7.366195 6.1519957 6.078821 0.57223725 -4.2377987 -3.746849 2.79822 2.0762243 -6.5898237 1.4887645 -9.307559 -0.97847176 10.560362 1.8679103 0.4518689 4.6615148 0.25536817 5.2956786 -11.652972 8.172133 -0.30668205 -6.490395 0.0623667 -1.4382483 3.8847098 -6.79561 9.132766 4.774297 4.5418057 -4.029292 1.9312711 3.512453 12.288573 2.0233645 -2.96305 -4.4370346 -2.6443007 11.55732 -7.195212 4.054587 1.5290793 8.750715 -2.6161141 -2.3006103 2.9657955 -2.3825533 0.910082 -2.1466496 2.532621 5.5458393 -1.1419373 -7.2497416 -3.375581 -5.082311 6.3122673 -4.4889364 3.4692228 4.2125025 5.7486396 -6.0605154 -2.1036813 -13.248688 -7.2159357 -1.746687 1.3288411 -10.479273 9.790526 6.059166 10.905258 13.164479 -0.6189604 5.417318 3.2690606 10.55248 -18.840834 10.8108835 14.059931 -7.6572104 9.354833 10.280303 -5.178489 -5.083476 1.5926938 9.33018 -7.954105 2.1256444 -0.38590652 13.306171 4.2734804 -1.2766709 0.566277 4.419322 6.5825343 9.176949 -16.296347 -4.1227636 8.10389 -7.4746323 -2.854941 -3.068762 -4.166973 -12.506388 4.5307097 0.8907942 -1.722785 -2.2785895 10.243778 14.404758 -3.0895054 -11.155669 9.516959 1.8853317 -5.180854 9.996544 1.2065818 3.5414395 10.371351 -1.9535184 4.7553706 -2.900434 11.130256 -1.0581597 3.4702995 -2.9625888 4.704689 13.59937 4.0329247 -4.900521 -4.6118345 2.2236032 2.3625028 -9.843348 -1.297032 7.1846194 3.4858248 -6.591976 -3.3263078 4.16886 7.0807004 3.7466888 11.790138 2.9021766 -4.9969473 6.360749 8.219633 9.422772 2.19204 7.181275 2.356598 4.1600814 3.4195397 0.9051094 -2.2874932 4.2172413 -4.182728 1.3469391 -8.685531 6.6927176 -4.3222823 -0.07785429 4.6051016 9.013107 -8.3234215 5.783495 -4.143582 2.5874782 -8.418898 6.086808 -4.533426 -2.840374 10.00089 -4.823059 4.5067472 -15.1726265 5.218705 -9.987044 0.24872021 -3.784563 7.1088395 5.809759 2.3625681 2.390595 -4.9301696 5.0649624 -3.8004625 6.22668 -5.4749346 -9.106547 -12.030366 -5.3310494 -2.1109378 1.9369688 -5.915841 1.0441155 6.888359 -6.0950823 -0.2856833 -5.4120417 11.3207655 9.642714 3.567862 0.06635851 3.5801666 3.618986 -7.8390036 11.857218 0.23584294 -10.528171 -5.6737056 6.6457834 -6.114614 -5.572489 -4.9399714 1.0815327 5.1102095 12.550295 -2.667974 9.042159 -2.832758 -4.3902416 -2.1409533 -1.354259 1.4720546 -0.19196448 13.44426 -0.16564347 4.5128703 7.630534 -5.317704 -9.369428 9.508728 -3.6849205 5.390825 8.34393 7.390299 -0.21142337 -2.6426558 9.2455015 8.626658 5.2148194 1.6869961 4.9161563 -2.8948243 1.4842988 0.112674996 -0.021484587 3.2486746 2.76977 1.0144185	(4Z,7Z,10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13Z,15E,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10S,17S-stereoisomer). A natural isomer of protectin D1, one of the specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol.
7028	-2.1331575 3.2537766 -0.81760615 -2.1486995 -0.14644207 -3.4539676 -4.046423 0.37058452 -4.1858435 0.62493104 3.363968 -2.8408287 0.4727202 2.4142756 1.4773289 -0.619287 -1.2990084 -0.75933844 -5.253302 2.8807812 -4.077819 -1.3659286 -0.932354 -3.007257 -1.2887993 -0.44920626 -0.0008549094 3.1762486 -0.84344995 -3.5044084 0.5256876 -2.37843 -0.38088024 2.0219579 0.9847024 3.5688953 0.9666754 1.0051494 -1.4335277 0.7286444 -2.0543044 1.1322074 -0.07341629 -1.0601836 -1.9753971 -2.0101166 3.7872741 -1.0658782 -0.42570147 2.9518657 4.187952 0.696422 1.0961354 0.23328957 -0.8794106 -0.8854538 1.1818 -0.16690314 -2.4813497 -0.7132369 -0.5223179 -0.7793282 2.3457696 3.0589306 -0.50268626 1.6322969 0.50588584 0.032006245 -1.5169842 0.7433067 -1.0225044 4.0714545 -2.5648866 0.15151073 -1.4356437 0.22655934 -2.3135672 2.807114 1.7770568 4.886225 0.029691458 -0.5445293 0.64236164 1.6466513 -0.98115814 -3.0957046 2.164964 -1.8445923 5.531316 0.6159927 -1.5505489 -4.296222 -0.65430236 1.9009957 0.52144414 2.8923233 -1.0224319 1.0801263 -3.9011526 0.2828558 -0.3074783 -1.1997881 -2.2477734 -2.2054694 1.9925677 -0.36232066 -1.407018 -1.0783224 0.13688552 0.6145406 -1.3883643 -5.245248 -3.9565482 -1.1081061 2.8227754 -2.2480676 1.349381 2.1600018 -0.28899843 2.2995253 -0.06947025 0.31387526 -2.6870725 0.17398053 3.9868526 -3.7850156 3.0974858 3.8470557 0.079381086 0.115707435 3.8080807 0.41712645 -4.2955103 1.6298445 1.6170492 -0.48493797 -3.0265605 -3.1727705 1.5303553 0.6055938 -2.119618 -0.36305732 -0.012020292 1.9877108 5.522439 -4.726323 -0.0608014 0.63156974 -3.113231 0.8468724 3.2741165 -3.2199047 -6.9191313 2.6008108 0.73515314 -1.0832835 1.3880483 -0.094754934 0.95105994 -4.514172 -0.52747667 -0.4891491 -2.1654234 -2.397859 2.158302 -0.13592584 5.4752436 2.1645918 -0.7671988 -1.981927 -1.3575578 0.4118756 2.585347 -0.09899828 0.5626587 -2.292122 3.4592988 1.8239458 -5.001397 -3.6836643 3.218386 0.17794424 -2.2015464 0.7389455 2.5662646 0.964713 -3.020018 1.8974606 0.027251512 1.2208334 3.3248408 0.31441978 -0.7648514 -2.8437083 -1.3188748 -1.4318297 2.0360055 1.0760156 0.20776719 -0.32326925 1.2179344 -3.126378 2.20292 2.2170644 0.8879937 0.073426336 0.5439032 -0.6247491 3.1815622 1.058295 1.2800109 1.8653463 -0.097862944 1.5056645 1.0943031 2.0300078 -2.0664074 2.2060041 -0.47487998 -1.6037648 1.4262836 -4.056485 -1.8786712 -1.6640431 -5.0869946 0.23905945 2.6917696 0.23864016 -1.1522022 1.2367415 0.6608025 4.8291945 0.13477942 -0.8130792 1.3318288 -1.0546774 -1.9200711 0.1388494 0.22054285 -0.8681129 -0.37884265 -0.92561775 0.50583094 -0.7644278 1.0492322 -0.635589 -0.31647998 -0.93894506 -3.1585822 1.9391178 1.2814997 3.8740659 2.541863 0.47961414 -2.6636639 -0.48314178 2.244645 -1.7436086 0.39489505 -0.72831595 -0.45848554 -0.45270726 -3.0286636 0.98130035 -2.4022284 0.19352913 -0.20589328 0.98429346 2.439978 1.7305701 1.6368036 -2.4280264 -1.0633821 2.4635942 6.08862 -2.4918835 2.167166 2.433695 0.27239048 -0.3935275 -4.251628 -3.196068 -2.7793427 5.270645 4.457257 -0.7364283 1.3011886 0.9062283 2.8962429 -0.62241995 2.6617353 0.515664 4.068599 -4.0783834 -0.57574993 -4.1147513 -1.6637105 0.74356997 0.22302973 1.8292211	Pseudoephedrine is a member of the class of the class of phenylethanolamines that is (1S)-2-(methylamino)-1-phenylethan-1-ol in which the pro-S hydrogen at position 2 is replaced by a methyl group. It has a role as a sympathomimetic agent, an anti-asthmatic drug, a bronchodilator agent, a vasoconstrictor agent, a central nervous system drug, a nasal decongestant, a xenobiotic and a plant metabolite. It is a secondary alcohol, a secondary amino compound and a member of phenylethanolamines. It is a conjugate base of a pseudoephedrine(1+).
349497	-1.1900178 3.3466477 -1.3661494 -2.36759 0.9738053 -3.883609 -2.6642506 2.5162675 -2.025395 0.9046362 2.1888092 -2.6378434 0.321056 1.688777 2.261016 -1.4242635 1.2576872 -0.21005869 -4.249933 3.3332295 -2.7828639 -2.1955776 -0.0989451 -4.1310205 0.5423448 -0.74236697 0.6564054 2.042458 -1.1514331 -3.3911963 -0.90925956 -0.92548794 1.4457554 2.4541185 0.39186788 3.9370677 1.5578442 2.0922647 0.5785548 1.9650649 -2.5771897 1.7050455 0.76513183 -1.0954038 -1.8030833 -0.021211702 3.2077668 -1.0159531 -1.5698512 2.3040228 3.9029403 0.6190791 1.1282622 1.9999108 -0.5462804 -0.97924006 -0.6830634 -1.4080669 -2.2989001 -0.24565592 0.6310037 -0.41943437 0.7845635 0.524753 -2.0806367 2.4515505 -0.03892184 1.0370371 -1.5776514 1.1750312 0.9801519 1.4606879 -2.3506703 0.40830505 -1.8242917 -0.59647155 -2.8123503 1.5908217 2.7769854 3.7024853 0.10992037 -2.4788904 -0.010886565 1.4215655 -0.51239246 -2.020423 -0.92315173 -0.5691452 2.6272864 0.0055350363 -0.8460332 -2.735714 -0.19082001 2.1131837 0.7412076 0.24041946 0.6145693 -1.2630283 -3.9311597 0.11803758 -1.1566871 -1.1430299 -2.8135488 -1.3393313 1.6954939 -0.32619476 -0.8311263 -1.8212924 0.6178088 0.7252437 -1.860638 -1.9790567 -2.0293875 -1.1627991 2.2047384 -2.3609784 1.9287425 2.2467473 0.36144477 3.47826 1.0750101 -0.9255342 -2.4801664 -1.3267556 3.6507149 -2.161204 3.2712548 2.6047175 -0.7561128 0.19615734 2.7928486 0.9677146 -4.068679 2.2593627 2.5913944 1.2425023 -1.894548 -4.0184984 2.204157 3.077296 -0.62056804 -0.9027174 -0.48932752 1.8157562 5.538388 -4.1830215 -1.3342295 1.5711635 -2.8342443 0.9625775 4.236081 -2.7263508 -4.851977 1.2644899 -0.08561498 -0.48460877 2.6948495 -0.54682916 1.0349627 -3.5846307 -1.7903495 -1.0255232 -2.5146534 -0.37456 2.980956 -2.2531736 5.710219 2.096311 -2.585489 -2.2133918 -0.29055026 -0.9400872 4.0807424 -0.6189701 2.020605 -1.1050805 3.460816 1.3949666 -3.2839396 -0.92877835 4.404177 -1.3956072 -2.9712331 0.28283012 1.8766754 0.7746706 -3.476887 0.54093355 -0.81891423 0.23954326 3.9124405 -0.81603646 0.30642468 -1.1260741 -3.2839355 -0.8527152 1.8080087 -0.24892679 0.029711882 -1.1445537 -0.9954869 -4.218422 0.52102286 2.6067479 -0.7770994 0.46154526 1.7044414 -0.87516266 3.838272 2.5065253 -0.9832187 4.1233764 0.6185183 1.2310019 3.6477342 0.15582517 -2.725268 0.4880986 0.41088444 -2.1082587 0.54532176 -1.7981027 -4.172445 -0.46306333 -3.702829 0.72163206 2.6774063 0.08097364 0.5097719 -1.3106925 1.2587756e-05 4.9225507 -0.55161506 -1.0729046 -0.90162027 0.19088215 -1.3386041 -0.026807463 0.06500673 -0.23246332 0.22875787 -1.8091862 -1.6000091 0.5655141 -0.08490502 -2.2847118 2.0336714 -0.21905616 -2.726692 1.8464488 1.9809593 2.9276114 2.141565 -0.39118978 -2.7989314 -0.31013867 2.8587437 -2.8887687 1.2690437 -2.686405 -0.71399796 -2.0175195 -2.6584392 0.9084516 -2.9505463 -0.92819333 0.6209705 1.5803751 1.3962396 1.7211661 1.6680973 0.05242239 2.0795174 4.7583413 4.7125635 -2.6052268 1.3950553 2.1421056 0.10085383 -0.12227005 -3.3040535 -2.792032 -1.0131633 3.0346656 2.4185452 -1.4038793 2.529695 -0.49985957 1.6244526 -0.9290251 2.7946544 -0.65041673 2.755168 -1.5879478 0.5941665 -2.617436 0.82374156 0.5126669 1.45878 2.3078682	2-hydroxylaminobenzoic acid is an aminobenzoic acid that is benzoic acid substutited by a hydroxyamino group at position 2. It has a role as a bacterial metabolite. It is an aminobenzoic acid and a member of hydroxylamines.
70697814	0.4166947 3.9353452 -5.0010586 -3.2545 -10.759411 -7.551323 -4.8166656 1.04684 3.9417288 8.182793 10.746074 -8.2615 0.29689616 13.471748 8.477134 -6.6150737 15.068506 -1.6580206 -21.276136 -0.31243837 -0.43278193 -19.642588 -7.7324576 -2.0636425 -5.566385 -0.9038048 1.9474548 19.384617 -1.676969 -10.525474 -0.18567295 -4.934185 3.1623464 7.357655 11.892417 3.7474434 0.5329678 6.2227764 0.7591865 -5.2469583 0.7381096 4.948752 7.51024 -16.013601 -2.479787 -4.835113 2.3854985 -2.2850022 0.52345943 7.994538 10.825483 -6.2216263 10.9528265 9.241847 3.2942455 10.603817 -10.710348 -0.100869074 -3.22439 -4.6532755 10.05419 -7.404505 -4.545848 14.45104 -7.0300546 -1.4947736 10.304836 6.3432646 3.495658 2.191108 -0.686497 -0.16485788 -13.092885 -0.47093976 2.6342232 -4.2202477 -7.165423 13.677336 9.241426 8.07549 -2.8809545 -3.4082434 -1.6128546 8.098637 3.346184 -5.9912558 1.4294362 -8.116821 11.470164 -2.660283 2.2955723 -2.4542656 2.2650433 -1.5366037 -0.8429437 6.6307554 6.073285 4.051944 -6.051417 -6.5391326 4.1121845 -14.593311 -13.030424 -2.916496 7.563295 7.600918 0.038603857 -6.6444025 -0.1895897 3.593792 -5.5262976 2.7981608 -5.100478 -5.049825 9.264484 -5.5785313 -0.78124154 -1.9808102 8.008003 16.042084 4.6268334 1.0322762 -0.54335105 -0.2307707 11.028858 -17.420748 14.161455 6.775528 -6.368451 12.218482 4.8876038 1.8617644 -17.082676 8.539952 20.984955 5.334723 0.9320666 2.7447686 16.176807 15.814162 -6.677514 -4.0727715 -4.0306244 8.879156 9.829715 -17.109339 -8.600662 2.9662745 -12.415378 -3.7909975 -1.8333116 -3.4086046 -22.924086 7.458872 3.761085 -2.5877604 10.230224 8.132267 8.437386 -10.283676 -9.577548 4.8814487 -1.654173 -9.132743 0.7401755 -1.7165828 17.23623 12.135822 -15.195885 -7.048752 2.334984 12.899178 4.808875 -0.14320813 -6.547874 -4.563329 7.4286356 9.145949 -3.1745524 2.4238057 -1.3706119 -0.5671765 -16.300846 -5.204798 5.471411 -0.32019207 -16.114878 8.440983 4.1235833 1.5019559 6.5822153 6.846612 2.9757147 -1.4096313 4.4480553 -0.6794603 15.803231 -2.6812322 2.9878445 4.019037 0.5399437 -4.890564 3.2059212 12.530951 -1.3171471 0.21871532 8.407949 -7.801486 6.5435767 2.7567494 -3.3981323 7.335084 -1.0300235 -12.764713 8.401461 -0.039805308 1.3609502 3.0776927 3.8685317 2.4196033 4.9632287 -7.711365 -8.301921 3.8567312 -9.725271 -2.4901726 2.56636 -0.37841862 5.615095 3.2805853 6.744941 8.938353 4.4485235 -5.2262797 0.39620546 -0.74572086 0.9290155 -2.635389 -7.6813383 -14.8619585 -1.7137346 -1.0587978 -11.065328 0.23649663 -3.8500974 -4.643402 1.9075283 2.1356907 -8.7223425 -4.7855153 4.458131 5.5141516 -0.5165038 3.3266919 -0.28509855 2.4897528 6.2606378 -5.7607045 0.95514226 -4.810212 -6.446563 -8.746573 -6.580808 2.994126 -7.650724 0.22880015 3.6966004 2.29773 5.3095727 -0.8683622 3.558654 -5.991336 -0.41068113 16.153502 10.565103 0.36125028 2.3298998 11.941678 -0.2258761 -3.1723332 -20.581926 0.034361154 -7.1380954 8.334445 7.0679274 -7.799426 -9.546085 3.2982774 15.7602625 7.6518745 9.038741 -0.744324 17.88817 1.4917995 -3.2877913 -14.055502 7.849967 -1.4908799 5.2918997 8.777183	8,8a-epoxymorellic acid is an epoxide that is the 8,8a-epoxy derivative of morellic acid. Isolated from Garcinia hanburyi it exhibits cytotoxic and anti-HIV activity.. It has a role as a metabolite, an anti-HIV-1 agent and an antineoplastic agent. It is a cyclic ketone, a dioxo monocarboxylic acid, an organic heterohexacyclic compound, a member of phenols, a polycyclic cage, an epoxide and an alpha,beta-unsaturated monocarboxylic acid. It derives from a morellic acid.
5327067	-1.726114 8.761213 -2.4976492 -5.0168076 3.0515628 -9.9578905 -10.29071 6.0273004 -3.5018601 3.0014858 6.6200004 -8.811579 -0.88119346 6.8975677 2.507067 -2.524122 2.4882424 1.1395242 -13.219895 5.3442016 -7.717081 -1.8716577 -1.523556 -9.488925 -0.49219763 -0.8337057 0.07359302 7.4753475 -3.057116 -6.211015 -0.115298405 -2.0608518 2.5269458 5.6183414 -0.48905963 5.8904605 5.550958 4.5689487 -0.5267781 -1.0622058 -5.16354 3.161797 1.3232466 -5.5119457 -5.0257325 -2.4362946 7.6100426 -3.1868076 -1.04996 3.9850526 8.337594 2.3696115 4.8297644 2.9221587 -2.5262067 -2.02526 -2.1990888 -6.3213825 -5.599411 -3.133668 0.68876475 -2.2361264 1.2328088 2.7683444 -1.4795554 1.719621 1.2048922 -1.5805457 -0.32529843 5.2390294 0.6193134 3.6718135 -2.776694 1.3786288 -4.8177843 -0.28340623 -4.959259 6.8144 9.547358 9.3182535 2.8200498 -4.9206424 2.0943427 0.87150073 -1.2121093 -3.0620947 3.5256047 1.7165338 11.72961 -2.612779 -4.691522 -8.4988575 -0.06956422 0.06906678 1.1742702 1.8530225 1.712014 -1.6731277 -7.903382 1.2773088 -1.163714 -2.4803996 -6.463688 -3.3913908 3.1062024 1.7736899 0.7580979 -1.9075522 0.41326866 3.9784727 -2.466446 -5.059662 -5.382784 -3.433003 8.412457 -4.1217556 2.4715357 4.2076936 2.46179 6.58692 4.0388303 -3.7439938 -9.11802 -1.5562584 7.8372703 -6.57845 9.004018 9.083226 0.33202726 2.4393032 8.120727 0.8580306 -10.3765545 4.3312273 10.32589 3.7440207 -3.4953716 -4.922841 4.34975 5.5420165 -2.7776783 -1.0643337 1.7384944 4.733986 13.314126 -11.06601 -2.5318413 5.553623 -8.632198 3.3701513 11.333174 -5.1563163 -12.8258915 1.8498635 -2.4598308 0.22779004 7.077093 2.9665325 4.131881 -8.304246 -2.003648 -2.9965508 -5.7083263 -3.5042386 6.9709435 -6.9404216 15.308793 3.147832 -4.893232 -1.7533724 -0.21359052 -2.9629133 10.942485 -2.7778533 5.2069035 -3.8574648 6.969174 0.17189823 -5.3118525 -1.008825 8.474738 -0.57724273 -5.929598 -3.0073273 7.668294 0.6174482 -7.8389673 3.837135 0.08550473 1.9648607 11.761244 -1.742307 -2.0533686 -2.194614 -6.050023 -2.6983845 2.2468956 -0.43705422 -0.7676219 -0.44600016 1.4909484 -9.273452 1.1317701 3.1619983 1.0136807 2.1410077 -0.3865233 -3.6178727 8.543287 4.2503343 -1.3624938 8.986027 3.8969939 4.3202724 5.7845664 3.6726465 -3.4929569 4.7628617 -0.3660496 -4.965341 4.182479 -10.3792305 -10.057433 -2.4019814 -11.848874 0.28186342 5.1685705 -2.6087337 1.6796136 -2.815295 2.446576 12.649287 0.96089005 -4.196396 -1.7366211 1.6729275 0.3403008 2.222775 0.36474764 -1.0688392 2.1285403 -6.2664022 -3.8931534 1.4121156 1.3679471 -2.8491318 5.1281433 1.8685234 -5.7798347 4.48077 5.1218333 8.306181 7.5234394 -0.6723741 -7.142834 -0.27142107 4.250155 -7.289947 0.69442284 -7.3293924 -1.00788 -3.6200287 -4.309367 3.7916048 -6.4558587 -2.4188364 -1.8723983 1.0701007 2.0741796 2.825449 4.155545 -0.889456 0.98272634 7.3723083 15.288649 -3.4880104 2.205747 2.743467 -0.50982845 0.568875 -7.079402 -7.150563 -5.227002 6.472981 5.9390297 -3.8350935 4.008973 -2.0965533 4.2219563 -1.7438241 4.269021 1.2344904 10.361058 -5.70547 3.28959 -8.405192 1.0563855 2.6910956 2.232103 6.059683	Ro 320-1195 is an organofluorine compound that is 4-benzoylpyrazole in which the phenyl is substituted at position 3 by a (2,3-dihydroxypropyl)oxy group and in which the pyrazole moiety is substituted at positions 1 and 5 by a 4-fluorophenyl group and an amino group, respectively. It has a role as a protein kinase inhibitor. It is a benzoylpyrazole, an organofluorine compound, a primary amino compound and a member of propane-1,2-diols. It derives from a monofluorobenzene and a 4-benzoylpyrazole.
56927919	0.25590152 60.808983 10.856414 -113.12907 -3.3740008 -113.08515 -25.90067 44.23292 -54.30361 16.225403 54.8164 -85.35751 1.8235707 -35.93955 -17.489155 -54.003975 4.936817 -9.384729 -82.37078 56.18311 -95.32093 -56.496613 -49.627823 -91.504295 -41.88621 28.321125 68.84552 60.949753 -49.355705 -84.549095 6.7575502 -46.338818 -3.4891248 80.75839 41.79518 52.617096 -3.2318814 57.284657 0.31829745 106.1319 -38.174026 -10.009889 -11.826938 -5.0704126 -116.041664 -12.55121 12.111311 27.07304 -33.597378 78.874756 75.14284 34.721058 11.717491 52.279617 57.355717 -14.436564 59.65216 19.624577 -19.83889 -31.330637 0.62141216 -46.30487 81.68708 48.76713 -67.963165 48.697006 54.755253 34.318954 2.3886971 13.400348 1.6215107 76.06604 -90.5242 2.0060856 -47.29154 -7.158575 -62.110126 -3.9118392 24.120409 87.03192 -100.133156 -61.463318 -41.70009 82.01803 65.47011 -53.151756 10.462545 51.015797 86.19772 -4.9087267 -12.095194 0.7700936 -21.680801 63.417744 -12.088774 25.13076 2.2738714 -10.11158 -60.22574 30.34183 25.368246 16.48775 -63.353424 -52.21771 13.264155 -41.363575 -44.15815 -9.451477 -15.156786 90.10727 -76.6515 -59.93343 -70.9713 25.529135 38.45471 -43.381714 23.90375 68.03862 28.99936 79.0066 40.94785 -9.315329 -59.13479 -4.7244067 65.25995 -101.0985 127.96083 122.4796 -4.5857944 46.08811 129.54646 11.611694 -91.0308 97.75214 83.62199 -27.195045 -30.689476 -20.261684 144.42015 11.24103 -20.10419 -45.769226 32.446163 83.583694 108.66239 -125.95268 -22.985504 69.60133 -87.8993 0.46328184 36.70702 -9.444059 -59.73148 33.670685 -16.781956 -15.312442 81.09272 46.669178 93.47973 -56.49685 -121.43633 -2.4751692 -60.943943 -82.50204 29.619116 -89.43841 142.06033 45.859467 -64.16645 2.118355 -44.089252 55.63437 38.44036 13.865444 -4.25037 -48.860405 125.21912 123.20113 -134.7268 -143.51648 85.43283 -19.00979 -54.817764 55.42342 76.590546 33.208836 -33.217197 24.061956 37.473457 78.488075 104.59991 74.03059 26.099339 -59.545578 -43.316685 9.276185 47.328014 39.008728 22.754353 -15.6285715 -39.53739 -61.453186 29.591555 70.92927 -13.471585 -23.986227 67.071175 48.250084 55.83003 66.53594 24.600794 9.738854 12.686304 -18.139198 40.257195 49.551273 -91.71268 -10.211886 34.172432 6.309487 23.25893 26.221807 -60.497433 25.289684 -108.541565 9.888543 -20.035706 30.446083 -80.039085 56.596878 -3.838343 20.299818 -94.38547 -39.93762 40.585804 38.151306 55.533146 2.2407894 -13.750311 14.840303 48.087814 3.842368 -19.69711 -18.490438 28.149414 -49.128544 -2.3815355 -8.022435 -64.369514 37.860573 106.37969 47.692917 1.5646977 41.667137 -46.917904 6.810781 97.996025 -45.769226 28.41979 -25.506151 16.087084 -75.42098 -30.783598 6.801513 8.120844 9.380086 31.486595 53.364925 86.336296 -39.86237 -22.629942 1.1941215 34.008324 63.18771 103.7461 -31.952286 -16.538864 6.5519414 -43.35612 -18.622347 -73.039276 4.4803915 -13.945322 38.40642 84.42029 -8.12273 7.5032663 12.747147 50.887314 -32.038094 123.68305 -19.127405 77.915184 -46.904026 -23.346819 -93.63496 14.173018 0.37687054 57.033176 44.1696	Exendin-4 is a bioactive polypeptide of 39 amino acid residues isolated from the saliva of the Gila monster (Heloderma suspectum). High-affinity glucagon-like peptide 1 (GLP-1) receptor agonist (Kd = 136 pM); potently induces cAMP formation without stimulating amylase release in pancreatic acini; potentiates glucose-induced insulin secretion in isolated rat islets; protects against glutamate-induced neurotoxicity. A synthetic version is called exenatide. It has a role as a hypoglycemic agent, an incretin mimetic and a glucagon-like peptide-1 receptor agonist.
11574449	-0.06851049 6.4136167 -4.8494596 -5.287889 -6.608212 -8.801651 -9.999465 0.40719748 -1.7100683 5.693436 9.309022 -10.147789 4.113685 10.158909 3.667453 -6.3839054 5.2003074 -1.1006386 -15.523515 2.3941302 -2.298052 -11.41539 -5.169116 -4.2107944 -6.2255006 -2.108313 2.195449 14.76157 -2.3026576 -8.664404 -0.53972894 -5.465879 -1.3680907 5.7483797 8.2167425 7.133966 1.020517 2.7368948 2.1819232 2.2808018 2.0162153 1.188741 2.7221787 -8.487903 -1.6528834 -4.4371104 0.18645875 -3.1485813 -0.13792697 3.6819017 9.959196 -1.1032131 2.8912745 5.76097 -0.08177933 1.1046292 -3.2916548 -2.5494182 -0.7108258 -3.3053586 1.509039 -4.679559 -3.7320147 6.937075 -1.9890437 3.7373626 7.647342 6.795121 0.9405402 0.4482393 2.4387314 1.1288859 -8.636914 -1.0308969 -1.3650494 -2.997309 -8.02016 11.372747 6.9387355 9.988404 -2.40909 -0.8022273 1.5017489 9.000583 1.570966 -4.6750827 -0.060180128 -4.9187207 12.492401 -4.973425 -1.5773783 -1.7085553 2.2336035 -1.219844 -3.9451187 4.381249 2.8051326 2.707344 -4.6976027 -1.650841 1.2039293 -8.699344 -9.127351 -2.9283524 3.4039128 2.94077 0.27651107 -4.085335 -0.8862651 2.0297256 -4.7220635 -2.2463515 -8.583988 -5.8775563 5.242029 0.011950612 -1.4704845 2.6365669 4.812447 9.322983 4.575908 -2.5322406 -0.22197476 -0.3178193 5.685416 -11.059167 10.600069 6.3069263 -2.3930721 3.6819367 7.8604426 0.18472561 -8.42719 2.3716288 10.133606 2.150216 0.21859223 0.5668885 8.693442 8.767227 -0.9881635 -1.2602489 -5.077158 4.531316 5.6071725 -11.548346 -4.152871 1.3541853 -4.7682014 -5.8751335 -1.2627633 -3.6702094 -15.545972 5.7498503 3.2116523 -5.7920885 2.9951363 4.658855 2.848689 -5.776235 -3.2626936 6.5901256 1.4597365 -6.8921013 4.4404917 -0.79889846 8.043212 7.0633287 -8.985047 -4.4032617 -1.5682472 9.442997 2.5565815 1.9294531 -4.101586 -3.5829725 5.860099 4.3296223 -2.5977452 -1.1200452 1.8135066 -0.278925 -11.687511 -5.3613186 1.0691534 -0.8556063 -13.806314 7.358862 1.8134606 2.1454206 4.658451 4.8489046 1.5331715 -2.3768923 3.1081984 -2.2177653 11.0893 -2.4963448 1.9838971 1.9202684 -0.5349134 -5.0821824 -1.9223974 6.443878 -1.2884526 1.391455 5.475273 -6.683842 8.121988 0.3651516 -0.7591943 5.889148 4.797353 -4.756345 4.4019036 0.20184617 -1.0218142 -0.3472829 -0.5979076 0.9650403 1.434637 -3.1520793 -4.860882 1.7451825 -6.516293 1.5304527 4.1539564 -0.5507936 1.2466537 0.52569246 3.3674333 7.2971787 4.728471 -8.02601 4.1111946 -0.84737545 -0.96374017 -4.14371 -2.8897533 -7.600197 -5.45845 0.45949984 -3.3757963 0.39980724 -1.3158865 -3.299629 0.6234904 0.19798596 -6.30311 -2.8638482 4.653226 2.6265855 -1.8236201 1.1892818 -1.7343391 -2.0143352 4.6444373 2.7685094 2.0268795 -4.2246385 -0.047636464 -6.645934 -5.286507 1.6645823 -4.1625175 3.4889581 4.0866513 2.885366 1.7087835 -0.27163666 2.056046 -5.5858197 -0.6842956 8.835916 2.6471906 -1.0026964 2.7881613 10.87766 2.617076 -3.807504 -14.313401 2.5807211 -0.68405944 9.109941 4.069702 -0.03156826 -3.825038 2.9364476 5.6207833 2.8467097 3.272088 5.516474 6.238404 -0.76026905 -1.7389789 -8.105174 5.435485 0.67316926 -0.9402893 7.050546	(-)-rotiorin is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, an oxo group at position 9, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, a methyl ketone, an organic heterotricyclic compound and an enone.
136666725	-1.9563535 6.078674 2.6480987 0.13332923 -0.09528135 -20.334803 0.8887711 0.69050014 9.804775 3.8715184 0.76195574 -5.571676 -8.344335 6.2210584 5.695409 -4.1841354 3.3891277 -5.6519737 -20.568647 11.138753 -7.0467615 -11.027351 -8.065287 -5.8315535 -6.8524036 0.5668054 0.58308774 5.601826 -2.0812244 -2.933947 -0.037023544 -0.6412753 2.4643922 9.384466 13.12187 1.9446967 -4.807218 8.906855 1.3478734 -0.234588 -9.157932 4.1458416 -0.12603962 2.3407142 -3.6434772 -0.22514242 0.8476259 4.3571115 -1.9964699 17.672716 5.133036 -0.96403176 8.985747 2.784134 9.990073 2.2926583 -5.4709635 7.084826 -3.8882601 -2.8961046 3.83691 -6.225179 -0.2513497 4.8535495 -7.2064915 0.08181389 3.6656346 4.162653 0.7239593 -4.8780494 1.487782 3.4249125 -5.8753066 2.8421419 -0.5390198 -7.505086 -14.298802 11.267148 0.46013904 4.694622 -4.645693 -6.976184 -3.8127253 3.2462316 4.2096686 -2.2478328 4.3336196 3.6756735 6.525172 -2.412079 -0.48173147 -0.9506536 -2.8713224 3.50521 -0.51444656 -4.545732 8.574464 1.2662338 -0.69232166 -2.2322009 4.434107 -0.4881332 -11.955207 0.68365514 6.8473835 3.6817477 -2.0119846 -0.52963537 1.744654 2.9030387 -8.553925 4.866205 4.3926363 -3.2405577 11.004502 -7.5438147 -3.0663006 4.9179273 7.27256 9.522368 8.876634 3.087304 -10.698163 -5.6238794 6.247416 -14.774428 14.162155 5.504968 -9.7868595 6.3124166 0.85516405 1.6416492 -8.056576 13.415704 16.79957 3.9655333 6.9804063 -2.383956 12.443673 10.595044 -8.357534 -0.281144 3.0950108 2.7837183 20.08063 -6.406675 -7.8773537 13.479123 -9.403387 2.3123996 8.826479 0.6124511 -4.795162 0.29610574 0.09802356 6.4786944 15.236069 6.818104 15.399631 -3.031463 -14.604871 0.8470128 -7.4956856 1.1411351 3.7591028 -2.9837184 24.426285 5.27762 -9.671936 -1.1768142 8.059212 9.3504505 7.621188 -2.1553876 -3.350241 1.5593524 11.96978 11.49642 -2.483578 -1.3606842 -7.88403 4.511909 -9.397345 0.42281193 1.9738951 -1.2390609 2.9729834 -6.370804 3.513505 -0.5194877 7.1707606 5.642846 3.532733 6.757831 -0.1490547 4.394907 4.1793737 0.88386333 0.51733726 0.8960547 -1.0729996 -3.3045948 6.8301067 12.73801 4.624693 0.75704116 -1.8397455 1.5073361 0.6106197 8.91917 0.06832858 -1.9571463 -7.128227 -3.4599829 -1.9740715 6.3196125 -1.9544277 -1.6113441 3.0202496 -5.540129 -4.1994767 -1.9000938 -2.4587255 8.127218 -3.0889184 -9.426239 -7.5056667 4.42551 4.4616446 4.077376 0.5769385 5.1447005 2.6407273 2.35469 -1.8779969 1.0752212 10.456276 -0.1363126 -12.920599 -4.9795833 -3.1410785 -2.410908 -1.434918 -0.03180006 4.9796634 1.6151137 3.6624203 -6.3044376 -3.286783 -2.4605513 3.406149 3.7065873 -5.045606 3.693571 4.2377653 6.451305 1.0664393 -12.8431635 -4.8543158 2.333592 -5.812704 -5.791261 3.2225742 0.3295828 0.3824673 -5.894303 5.9259133 4.397767 6.7972355 0.041583836 0.6156779 0.28784677 1.1287915 3.4025118 14.19584 10.968632 -0.7004067 -6.415539 5.9796257 3.4287426 -1.1551404 -2.8182616 1.4081113 1.4783217 9.73545 -8.995375 -2.969322 -3.352404 12.094503 3.445164 6.8502483 -6.7011323 14.787993 -2.097561 2.8226523 -11.643183 -2.3496168 -4.008905 8.853638 3.8528817	2,5-anhydro-3-O-(2-O-sulfo-alpha-L-idopyranuronosyl)-D-glucitol is a disaccharide derivative that is 2,5-anhydro-D-glucitol in which the hydroxy group at position 3 has been glycosylated by a 2-O-sulfo-alpha-L-idopyranosyl group. It is a disaccharide derivative, a carbohydrate acid derivative and an oligosaccharide sulfate. It derives from a 2-O-sulfo-alpha-L-idopyranuronic acid.
72715760	5.5475388 3.8187037 0.11123663 -2.731842 -3.6023114 -1.38323 -4.3386016 0.2992844 0.73440987 7.3327584 7.169241 -6.6996427 -1.7114966 8.829783 2.7455392 -0.35951713 10.819482 -1.3041201 -5.6066184 4.3853145 -3.4025502 -9.115315 -8.589761 -0.19542465 -6.7063513 2.564637 -0.04422622 11.99563 -1.6221967 -6.218821 2.0373385 0.57005227 -1.6641963 5.399515 9.113064 -0.01258523 -0.660646 5.508627 -4.08089 0.781296 -6.532054 2.713642 14.116558 -1.8087589 -2.9057624 -0.41728985 2.1641552 -1.1632175 -3.8780363 3.381132 5.540131 -5.0469728 3.0457392 0.7538825 0.75962293 7.848455 0.20149288 7.2672315 -0.7988312 -0.76750547 7.1999793 -7.233469 -2.7707756 11.26876 -3.5581002 -3.1581323 1.7361541 2.1240182 1.9764508 -2.4823873 -3.8354561 0.43364114 -5.9159656 -1.6735848 3.6646533 -3.4954538 1.7724016 10.424715 3.2767353 4.3732557 -3.3764126 -2.649986 -1.0860294 6.7707086 3.03019 -4.7863407 2.0619094 -3.7095294 10.894407 -2.8491273 3.2614655 -0.75966275 -3.3482995 2.4117315 -1.1856976 4.850873 -0.5866012 1.5915432 -6.273393 -1.5503123 1.2894635 -8.276954 -6.387817 0.5328267 3.0199833 5.072056 -5.191929 -7.3028774 -2.6196449 7.7450113 -6.6116447 4.8568654 1.9642754 -0.6833062 6.2385135 -4.2551675 -0.22789045 -2.4733307 3.9797606 8.518705 2.558204 3.8937857 -3.6092622 -1.6888988 7.393559 -8.862081 7.8233666 2.6029572 -1.9921595 6.9660954 1.2210665 1.1186476 -9.275484 1.8480704 8.283094 4.3363147 2.9417224 2.5574331 10.432608 6.4063377 -5.36195 1.0207108 1.7556092 4.158603 1.2028583 -7.6541305 -7.0951242 5.5871964 -3.1279066 1.2086891 -4.212001 -1.3319378 -5.239634 2.183672 4.670353 -0.2458708 4.886591 4.950153 7.541299 -2.8829134 -5.354582 0.8697823 -5.5388346 -2.8132286 -9.023615 -0.19980225 8.462516 2.319227 -4.598292 -2.5458212 1.8057852 4.3902316 0.81653476 -0.10589646 -2.6648798 -2.058576 -0.68199855 5.9746532 -3.2263174 1.0136175 -3.2427607 2.6512966 -7.3279467 0.28277782 5.28505 0.92495805 -4.354345 2.0466642 0.61285424 1.2160455 7.6271434 5.3568153 3.856983 -4.836781 2.2863612 1.4686978 6.793081 -1.2903888 2.1725357 2.9770873 1.205249 1.2106578 5.448663 9.166314 2.6971402 3.1213768 4.9487395 -0.5829435 2.068918 6.0002413 0.74490935 -0.930599 -5.1018896 -7.342642 3.940527 0.10234614 -1.3791294 -3.8293195 1.9683195 3.05757 5.2633796 -3.0615716 -5.4454827 -0.33795944 -0.39972138 -7.5460453 -2.4475853 2.419448 1.3986253 5.549947 -2.0656905 -0.40376595 3.3101528 -3.8937714 2.2355273 3.953085 3.244525 0.43462622 -2.327026 -8.905674 -3.7791255 -0.61740273 -5.5985646 1.6264026 -5.0433006 -2.2142828 -0.09955791 5.7862105 -4.1553383 -3.9370193 3.1408722 2.0883305 -0.64635783 0.9096427 0.426894 6.2767177 5.035258 -4.671643 1.6649097 -2.4506304 -6.8927875 -0.233439 -4.9791226 -0.22649789 -3.5004776 -4.9013286 3.5243642 -1.2087343 5.422196 -2.609714 0.2997759 0.37843257 -2.3967807 10.138099 6.172641 -0.5343536 -3.222244 1.2894762 -2.7762277 -4.818682 -10.079369 -2.7183478 -1.0236943 -0.61637586 1.2071753 -5.9287596 -8.979058 0.17412832 8.666426 3.9463704 5.860427 -1.4260347 10.735189 3.749985 -3.0139132 -11.417992 0.9339449 -3.1475194 3.2890067 6.915119	16-hydroxyisopimar-7-en-19-oic acid is a diterpenoid that is isopimar-7-ene substituted by a carboxy group at position 19 and a hydroxy group at position 16. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a diterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an isopimarane.
23726765	2.0647929 10.369635 5.357701 -10.989411 3.3111947 -16.491634 -4.351966 7.404752 -3.1662617 5.442856 7.98895 -15.019881 -3.4867635 -0.99417543 -0.71717566 -6.3115916 -1.0989056 2.3722186 -23.80022 4.3150115 -12.265472 -13.248601 -4.377923 -20.211895 -7.5569124 12.38245 2.6183066 11.808466 -7.2928076 -12.033523 3.0547528 -8.252691 -0.48641592 12.784983 16.298298 8.9065075 -9.316146 22.550829 -3.268391 10.73045 -9.387505 -11.680898 -1.8889661 -2.5370011 -14.615135 0.1549809 -3.9334867 8.47315 -1.3750888 19.362156 12.699245 4.60232 11.809496 7.373052 13.629174 -8.239721 2.9744258 3.351227 -0.89063406 -5.2911196 -1.2231897 -18.971134 5.393992 19.337736 5.486354 0.43861532 1.6106119 -0.81861454 1.7516446 -5.053825 -0.29572847 0.78609324 -10.44247 9.632086 -3.9453864 -1.8713641 -8.235815 11.9392605 0.37250352 3.6223943 -13.540404 -6.791825 -0.9488398 11.127606 5.901777 -3.1454656 10.346054 6.3725524 20.407492 -8.6151705 3.1107426 6.73273 6.215738 -0.36103654 2.383378 -1.1441926 5.0175085 2.2981505 5.941646 9.4578905 11.4203205 6.929638 -12.557865 -2.1941013 -6.1156573 6.8561554 0.56217575 5.6494565 4.3218513 13.493608 -9.909241 7.6329174 -9.009335 -3.7108488 9.090468 -6.4304256 -5.112286 8.274908 12.939947 16.089998 19.116564 7.5809083 -16.50615 -2.2405486 7.452782 -26.213884 16.23268 19.185299 -4.1089926 11.475371 15.401569 -5.3254423 -10.640789 12.921091 18.918655 -2.4542072 6.9774637 1.8823773 25.600046 3.4263299 -12.859323 1.0469509 3.1197948 9.137373 25.153168 -23.543568 -9.838578 20.630358 -16.107826 3.4315474 8.848867 1.4329898 -13.894804 6.6746283 -6.9841847 7.329977 16.09756 18.236332 27.958633 -3.5610406 -21.0806 2.8566859 -11.537085 -11.601872 13.24033 1.1511177 21.804178 13.505137 -9.83498 10.579657 8.407502 18.217772 1.5295818 -1.4791045 -5.659974 -0.25246644 25.358744 14.637298 -19.357073 -21.232481 -3.1844194 2.488344 -11.714995 4.056961 11.323375 4.6208587 -0.10234577 -2.903274 9.287123 12.558693 6.7200847 19.513216 -3.5846524 0.94351196 0.022684515 5.242706 1.4606457 10.630273 7.5620103 1.6987233 -8.050233 -1.1880593 7.5207586 10.562247 4.954505 -10.9027405 -1.2118092 1.4212936 0.28106385 4.349166 -2.6331835 -3.1268773 3.3553076 -12.595946 -2.729909 4.721478 -11.631715 -1.6006954 13.972374 -8.558902 -5.7126937 7.020243 -6.221415 10.523455 -25.748741 -1.4444734 -11.306851 1.9700252 -8.354265 12.725488 -0.2808799 3.1635938 -7.2405987 -5.147666 1.4763285 -0.5434226 19.517138 1.5573297 -12.178284 -1.0103505 -2.2516243 -5.6166534 4.799291 -4.5591726 11.33576 6.0808463 3.0760212 -7.4639225 -6.42986 9.824733 10.107636 1.072299 -3.595966 7.0120187 5.0973883 -1.2451693 8.706029 -15.849044 -12.282538 -3.369998 0.5827527 -10.4216585 -0.13520733 -6.050435 8.740926 -1.8524911 4.695726 -6.374922 15.744902 -6.286512 -5.7698426 -5.2575803 0.2874362 2.9430485 10.014447 21.57058 -6.4546685 -8.792126 12.769495 -1.9435674 -5.9469686 -2.5494552 -2.2274935 -2.0082672 18.996439 1.9365504 -1.5134765 -2.0799952 14.998875 9.389224 14.020166 1.0765277 18.12002 -3.4840431 5.9470177 -17.707485 5.100016 -1.4472225 10.067949 9.225848	1-O-(alpha-D-galactopyranosyl)-N-dodecanoylphytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a dodecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a dodecanoic acid.
21594136	7.869934 4.9579873 0.40653545 -4.0064096 -6.7523813 -4.454896 -5.285096 -2.0495996 4.9030914 11.165066 11.465409 -10.2943125 -4.5491414 15.48987 5.294613 0.8339701 18.705961 -4.081481 -10.822647 6.987833 -4.37771 -16.859037 -11.863555 1.2765716 -11.176053 4.6919265 -0.73955846 18.5217 -1.0367635 -10.134837 3.4441977 2.4730217 -2.5913482 7.9694467 14.731892 -0.6032646 -2.3417454 7.6840754 -7.180056 0.44404095 -9.570397 6.394839 21.812279 -4.5710683 -3.6704767 -1.0223248 0.68428874 -0.005774878 -4.688917 5.581609 8.065715 -9.361229 5.413301 0.7182374 2.1791253 13.848683 -0.4181775 13.2597885 -1.3378534 -1.5860603 11.477734 -10.89987 -4.172537 19.120834 -6.672582 -5.6729174 2.7968302 4.0857997 2.3403823 -5.140198 -7.9745374 0.5863402 -10.871883 -2.9556313 6.8378196 -6.123525 1.594002 14.975882 4.5041103 6.250397 -4.421691 -3.1912074 -1.663856 10.553327 4.4448442 -6.609742 3.7990208 -6.471699 14.226525 -3.009684 7.002687 -2.1842775 -6.1991143 3.815039 0.062393017 7.6915474 -0.55999374 5.299067 -10.018605 -4.020009 2.1098905 -13.478767 -7.455677 2.719739 6.2621474 8.999073 -9.627454 -12.466784 -4.438869 12.605564 -11.13883 8.731099 4.6578445 -1.7895005 10.768873 -7.5157027 0.119464464 -3.134143 7.1481867 12.463473 4.4997234 6.665483 -5.956919 -2.951148 12.973584 -14.761341 11.210807 3.9729984 -4.463797 10.643938 0.107501574 2.3006377 -14.017791 3.0467403 12.828649 7.258367 4.661392 3.3986104 15.909473 9.62482 -9.679575 1.2491866 3.8065448 6.3492026 3.1268995 -11.904126 -11.079769 6.9786105 -4.956431 0.31325 -7.9251547 -2.9139252 -8.651815 4.2299037 8.459968 -0.7057532 6.902287 7.8343554 11.983158 -5.2198467 -5.7447734 2.3216417 -8.055602 -3.9851882 -16.901075 1.4523957 14.023349 2.6757493 -8.55478 -5.0933304 4.4520755 8.7233305 0.53092164 0.5684285 -4.007576 -3.8128445 -0.7140541 9.464718 -4.0147486 2.628698 -7.818557 5.533289 -11.109115 0.07944533 8.698477 1.106874 -8.032787 2.5345073 2.5139313 1.2313974 11.812847 6.9146256 6.1791186 -9.256978 6.3367805 1.4097241 10.96637 -2.4783583 3.0304067 3.8497036 3.3504412 4.6519547 7.439315 12.85073 4.9019074 5.196888 9.157771 -1.3767047 4.478499 8.321317 1.2045009 -1.0944228 -10.844436 -10.37756 5.201983 1.5267526 -0.13362087 -3.7553902 3.169626 4.765077 7.6255817 -6.476054 -8.2207 -0.46141094 0.35264888 -13.639732 -4.4165554 5.247886 3.0870733 10.444996 -2.2779367 1.5198095 5.1915765 -6.0991244 2.4394467 4.56977 5.1569552 -0.12283405 -5.5204196 -15.563824 -6.800794 0.9400859 -8.074669 3.4667602 -8.5847025 -3.4929318 -1.7136549 9.080162 -5.6977835 -7.382786 2.016688 2.472614 -3.9812639 1.2769231 1.5845606 12.037409 6.3593044 -6.3041654 3.5688293 -1.0802392 -12.578691 1.7846968 -7.9158273 0.2699054 -4.659235 -8.072235 4.9404917 -1.0492855 6.9532075 -5.945932 1.0971054 -0.17926227 -5.4249725 15.534535 9.662932 0.18352506 -4.657399 3.3542972 -3.944879 -7.46126 -14.476894 -3.8120503 -0.24362996 -0.26661152 -0.8038101 -8.0037985 -15.797898 0.8618285 13.443208 6.348505 8.674216 -3.3944452 18.967207 6.5408163 -6.829927 -18.0559 1.3086661 -5.0086193 5.147067 9.481808	Mesembryanthemoidigenic acid is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Akebia quinata and Stauntonia hexaphylla. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an oleanane.
49787014	-3.1802564 4.647074 0.21188408 1.1658999 -2.7593887 -10.954559 -1.7056164 -2.0328112 7.0448685 3.6981444 2.1214616 -6.586394 -3.880721 9.360526 3.0936368 -2.4007328 6.388212 -3.298073 -17.562687 9.031341 -2.1464636 -7.4770274 -7.2746444 -3.0089078 -6.7350945 0.62611765 -0.5896517 6.770498 0.39479968 -6.4419994 1.1182654 -2.0875325 2.222075 8.409357 11.475251 0.32246748 -1.878796 4.5856133 1.7696387 -2.4787102 -5.2764044 2.8090777 -0.35738713 -2.0740292 -3.1948624 -1.7065084 1.7425386 1.4320992 -0.110346004 9.37331 6.6835694 -3.3427248 5.3123736 1.9986025 4.530744 1.045365 -2.5415275 2.6908047 -3.0275922 -3.2152147 1.9098126 -4.5833616 -1.379472 6.444435 -3.079563 -0.7219473 2.7575257 3.1113305 -1.2951801 -2.021419 -0.15692748 2.9451978 -6.004434 2.1433377 -0.8244648 -3.2165053 -9.554394 9.519227 1.5438447 5.550418 -3.2318132 -5.2920704 -3.4301429 5.797727 1.1029592 -2.1698434 5.8346295 -0.6965255 8.328762 -3.3628805 -1.9590529 -2.7495596 0.6697699 0.6838963 -0.36834556 0.6855942 5.8854227 1.8172837 -0.74893683 -1.7007598 4.4580607 -2.0839918 -8.691698 0.19413695 5.0144696 4.1335573 2.596942 -1.3446016 -1.2894136 5.214305 -4.7622185 2.2729266 0.5510157 -4.1948047 10.209624 -4.3523383 -2.379202 2.71144 6.604986 4.828607 5.0610585 -0.60848755 -7.0276055 -0.97048426 4.5832853 -11.534042 10.446185 5.388145 -6.70411 6.6110888 1.1257497 0.43753028 -8.782481 7.666909 14.239034 2.733897 4.3226953 -0.80417436 8.879857 9.532629 -5.0271 1.5950387 3.0455978 1.2135715 13.840328 -4.7595615 -8.361749 9.391059 -7.823655 1.0198226 6.226222 -0.088005014 -9.067149 2.9614205 -0.44740146 4.1422987 9.534123 6.340359 9.343934 -3.681907 -8.809653 1.5030072 -6.271564 0.21071398 3.153974 -4.7381897 19.349632 6.118132 -7.0713553 -1.8897829 3.734732 6.8150334 7.1556983 -2.733876 0.2859867 -1.5431422 8.235603 6.74649 -3.8235703 0.75905126 -4.3136573 1.3918242 -5.903281 -2.3329172 2.3245084 -3.073762 -1.6321028 -0.66314226 1.821805 0.23197447 6.713998 2.9410212 1.1639254 1.7340052 0.6809635 4.4016676 2.8404405 -0.20765243 3.1207414 1.6197488 2.7524843 -1.6737393 3.9787045 6.2441435 3.5037494 0.56974655 -0.35486272 -2.1088266 1.2564852 4.4876285 1.2608507 2.3534477 -3.1433315 -1.7066035 0.12159377 4.730864 -2.0034623 4.11327 2.5102527 -1.5236199 2.2320926 -5.6481814 -0.45705312 3.4677355 -4.457919 -4.9108095 -3.5071952 -0.83145875 2.62789 1.2620864 2.0264163 5.236686 1.6581706 0.49383432 -1.313878 0.9453839 4.655212 0.17350978 -6.9939904 -4.557098 -1.9053929 -4.7174706 -3.0676646 0.05991198 2.6311488 -0.022254616 2.4202216 -3.7070467 -3.6586752 -1.3500229 3.0592365 3.2972887 -0.13505927 3.022411 3.0126553 5.440764 0.6704254 -9.340604 -2.1833723 0.21005982 -5.532131 -3.2432106 -2.030725 0.5716369 0.17579237 -3.3275118 5.213358 2.8880215 5.2483687 -0.39208663 1.6910824 -1.586282 -0.19951005 6.163278 11.639954 5.436698 1.0548489 0.95644695 2.9524832 -0.05410986 -4.2074437 -3.6538885 -4.7690387 1.7215533 7.2762966 -4.536571 -3.7206948 -1.626895 6.718223 2.5111961 2.6076026 -2.010746 13.82804 -1.9858056 2.6975043 -9.605667 -0.4067436 -1.0489408 5.5395255 5.095073	Acalyphin is a member of the class of tetrahydropyridines that is 2,3-dihydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile having a beta-D-glucosyl residue attached at position 3 via a glycosidic bond. It has a role as a plant metabolite. It is a beta-D-glucoside, a tetrahydropyridine, an enol ether, a delta-lactam and an aliphatic nitrile.
440639	-1.7049367 3.0630322 -1.203303 -2.0208201 0.084991165 -5.4797797 -2.2832284 1.6503149 -2.926707 0.8822303 3.1525295 -4.156288 0.85438097 2.711268 1.7985146 -0.06112635 0.2700232 0.26518703 -5.754129 2.791112 -3.022515 -3.1933222 0.29402268 -4.4564633 0.22786689 -0.1633856 0.044925407 3.0628479 -1.6560135 -2.5426486 -0.57428133 -1.864491 1.6911119 2.315347 -0.03551413 3.083609 0.60091406 1.5337888 -0.5252205 1.7594686 -2.5069027 1.8484093 1.0505061 -1.6776571 -1.8447838 -0.69645727 3.4639144 -0.4466133 -1.1430166 3.12519 3.5045326 1.6968493 0.4340415 1.1409091 -0.45874226 0.43849123 -1.6313075 -1.0012207 -0.9328996 -0.39399728 -1.7568675 -1.3873395 0.7944677 1.5054982 -1.4173717 1.1786638 0.82378054 -0.40995228 -1.0597453 1.7429173 1.27158 2.8519092 -0.6403309 0.82019717 -1.7580836 -1.56878 -2.8965852 2.9684854 2.4382014 3.5014002 0.0047346354 -2.7458322 0.25045204 0.051944435 0.01729317 -2.5527728 0.3575665 0.1438591 4.268304 -0.20942494 -0.48323375 -4.2870674 -0.7769854 1.8920158 0.5137181 1.4665155 0.10936968 -0.38710034 -4.9304323 -0.41220835 0.27986777 -1.8154216 -3.8285534 -2.9329045 2.5988193 0.11288549 -2.163399 -0.7110228 0.1888133 0.018699955 -1.6054176 -3.5351534 -2.2477083 -0.84605324 3.045935 -2.2695346 2.0795293 1.0557532 0.43073422 2.7640285 -0.13783251 0.24380264 -3.5574214 -1.5486141 3.400164 -2.3730555 2.263239 4.9660854 -1.0910181 -0.097081244 2.2904854 1.618398 -4.397632 0.39582545 3.8301005 1.382251 -1.9719598 -2.3058808 3.300556 0.6860838 -1.5119976 0.03126111 0.17853495 2.613405 6.944017 -4.5893517 -0.87061787 1.01828 -2.763666 1.4472637 3.9746053 -2.779755 -6.368631 1.4267453 -0.2952582 1.1089897 3.5431955 0.75158125 0.63637364 -3.5955367 -1.3509715 -0.33895078 -0.61972946 -2.078157 2.014665 -1.8404567 7.1856456 1.8235866 -1.499341 -2.157312 -0.6831398 0.907032 3.5652564 -0.2517112 0.81872165 -1.3182518 4.38895 0.9572929 -3.8185616 -1.0263357 3.512155 -1.7437694 -5.0649858 0.015163537 2.6062489 0.9053253 -3.3295982 0.43984178 0.04716727 0.9331583 4.3429217 0.22930408 0.8246708 -1.7538532 -2.9206958 -0.1304541 3.1548893 0.5208211 -0.64802486 -1.2720854 -0.7149314 -3.6960897 1.4068075 1.8513424 0.8203684 -0.5900684 0.6619365 -0.7124771 3.9210799 1.842771 1.1094762 2.3698657 0.22085387 0.72073346 2.5783381 1.0752771 -2.9014976 1.2336842 1.2763875 -2.220938 0.79627323 -2.63391 -3.4062476 -0.36292657 -5.152244 0.1836982 1.5312243 0.90904903 -1.4137722 0.043668047 1.9023834 5.037904 -0.27274796 -0.91854846 -1.1293383 -0.28049332 -1.1953835 0.6384824 -0.80095655 -1.5411817 -0.034727007 -1.438722 -1.1578943 0.25713813 1.0274935 -2.1214929 -0.008883126 -0.33715 -2.7694561 1.4045482 2.151068 3.9423075 0.0139045715 1.2915078 -2.626954 -0.32621738 2.2377799 -2.2349107 0.06762479 -1.6537132 -0.5821122 -2.3954742 -2.1316814 1.0947075 -3.2294412 -0.48723218 0.7451453 0.3078664 1.5841212 0.45742917 1.2396936 -0.6394451 -0.75499487 4.261187 5.7262635 -0.8868931 0.653038 1.2765027 -0.23071857 -0.13045326 -3.986289 -3.417094 -1.3287119 3.468809 3.1070418 -1.9006714 1.9021482 0.18846671 3.2985246 0.34118438 2.473755 -0.791565 4.120345 -2.5955265 -0.42240596 -3.466825 0.44285864 -0.9948179 2.3604991 1.9395651	(R)-4-hydroxymandelic acid is a 4-hydroxymandelic acid that has R-configuration. It is a conjugate acid of a (R)-4-hydroxymandelate. It is an enantiomer of a (S)-4-hydroxymandelic acid.
439704	0.365121 13.8423605 0.7910645 1.6442025 1.7796861 -23.866499 2.4126964 6.409652 13.864976 2.912824 2.1345208 -8.348483 -7.3295646 12.769621 2.8777535 -2.828869 5.9535456 -2.9523256 -25.893011 14.118169 -9.796748 -13.829865 -12.736733 -6.0278134 -10.389867 1.0816046 -0.439253 8.2800255 -1.5893584 -7.530952 -0.76568663 0.58826435 5.6373153 9.888198 17.841879 2.7132132 1.133316 8.627422 0.72076255 -2.1128213 -9.885911 7.028813 -2.8446293 -3.924015 -8.970876 0.84677935 2.7407334 3.5798817 -0.848796 12.124373 12.658563 -3.2053108 7.194807 4.759296 13.578053 -2.7198112 -4.5716352 1.1420106 -7.54724 -3.8109794 3.346988 -5.6649785 4.503702 8.251571 -7.694739 2.045017 2.9860587 5.4442835 3.4710953 -4.837738 3.5305266 6.600412 -12.779273 5.7095118 0.016787238 -4.185168 -17.341421 12.620168 1.6758207 5.463382 -5.991384 -11.06555 -1.6869026 3.5440373 0.32610273 -2.6435418 11.129001 5.077885 8.161711 -6.8074546 -2.3537261 -3.4043198 2.4202719 3.455797 -4.8496547 -2.2574236 10.795242 -0.63380593 2.3784735 -3.4466064 7.0590754 2.25534 -15.4742985 -1.7816373 7.907099 1.1484225 2.0418954 -1.1299962 2.3234377 9.393166 -9.909589 -0.82675815 0.14713535 -1.9192724 15.185531 -6.6962104 -1.9792312 1.6957917 11.87776 8.217502 11.273598 0.5905027 -19.07976 -4.1598864 7.865009 -17.592264 20.062939 10.707771 -7.837128 12.655643 3.5803914 4.4555387 -14.548674 14.767949 26.567469 3.265779 10.583274 -0.012655966 16.827562 16.18644 -2.1716514 -2.576767 3.6058419 6.7956753 24.609804 -8.039485 -6.2539363 19.455532 -13.920117 2.6968474 13.544355 2.490702 -18.252522 0.34184477 -1.2440643 7.2567215 19.606747 10.93611 16.53801 -8.190102 -14.32516 1.4109377 -16.283567 -2.21238 5.0517735 -8.477702 31.3778 7.369558 -12.029686 -3.5692132 8.498293 9.586759 11.078683 -4.7391286 -1.5646601 -1.8445685 16.335443 8.475112 1.9692645 4.5188255 -7.048412 0.27111843 -10.569634 -1.5075893 6.1466045 -4.461666 2.192884 -7.2524333 1.6445166 -5.452421 11.619569 6.2619543 5.380072 1.8277502 -3.1008945 8.556001 4.951759 -2.3064475 -4.2518253 -0.42628586 -4.4099236 -5.6587915 7.906643 13.878013 7.5015574 4.3645496 0.31082743 -2.4164035 5.27389 10.62889 4.711481 0.45833614 -6.3088493 1.8803613 -1.7567651 7.2872133 -2.0863385 3.7872999 6.901181 -5.547506 -5.19469 -9.861382 -4.268068 6.196338 -5.894875 -11.409708 -8.491381 -0.17336357 3.925162 -2.1536603 1.4249176 6.95318 1.2673681 3.2914934 -5.4748516 -1.2562878 12.285407 -1.337691 -9.576872 -6.011262 -0.57684356 -5.4852076 -5.864039 -1.4951222 8.721207 -1.6276108 2.1567733 -6.240971 -2.216067 -3.1274097 7.9652057 5.298376 -1.9851297 4.5526447 4.2197104 11.137347 -0.20185679 -16.702967 -5.9624 2.9444592 -6.6958237 -4.2900853 -1.2288898 1.0706863 0.56438994 -4.8073378 6.5112557 1.884207 5.4379478 -1.5746069 1.7777611 3.3165636 4.3755794 -2.6130404 16.57266 12.73675 -0.13130355 -9.64453 2.135202 5.001541 1.9328623 -7.7821674 -3.3912227 0.024076644 7.9660873 -11.261021 -4.0797896 -6.974608 10.17329 1.18328 3.3059173 -8.235249 16.976177 -5.2688093 2.3600214 -11.859024 -4.751355 -2.6374373 6.9161067 5.975484	UDP-L-iduronic acid is a UDP-sugar in which the sugar component is L-iduronic acid. It is a member of iduronates and an UDP-sugar. It derives from a L-idopyranuronic acid. It is a conjugate acid of an UDP-L-iduronate(3-).
21582598	1.8767378 8.184069 -3.2362251 -3.1711278 -8.332989 -10.647472 -5.697136 -0.30376518 2.9345534 8.12488 7.51528 -5.9862585 -0.14217958 9.947981 1.0525723 -0.50658137 10.548873 -3.6124382 -16.495592 6.317037 -3.2475748 -12.238466 -8.449621 -2.9784915 -9.226255 -2.7380404 3.978874 14.255136 -0.18498203 -6.301524 2.14184 -5.4422426 -3.4680016 8.610926 14.951667 -1.1908225 -1.9469385 7.1320863 -1.1647363 -0.89890176 -3.6144173 5.912884 4.697605 -4.181638 -3.634471 -9.071818 -0.75646436 0.29308233 0.6068269 9.684309 11.526766 -4.9901414 5.698137 2.0395105 6.5206184 3.8094697 -5.3495827 3.6907833 -3.1975267 -0.45932552 3.1715696 -4.942517 -3.7998934 15.85696 -5.7815804 2.6108 7.361877 6.4036903 4.089418 -0.9494755 -2.092337 4.2181826 -10.806405 0.7849345 1.8465222 -3.0242903 -13.095591 11.489873 4.1964183 8.213302 -8.485006 -0.519201 0.69543993 10.407011 2.5368128 -7.825572 3.1606495 -5.550632 13.690668 -5.2264614 -0.30289632 2.8462546 -2.2093441 4.6731505 -6.8178177 1.9171634 5.4308085 2.0153606 -1.3118174 -5.166705 6.655515 -8.413209 -11.081031 -0.55055416 5.2647443 3.8427896 -3.8447104 -6.5741262 -4.598732 6.303586 -4.431795 -0.09144962 -0.98487115 -3.4304492 7.276661 -5.9692316 -0.8971952 3.5586224 8.796356 6.8364024 1.8341244 1.6634583 -2.9769106 -3.2491455 6.3318377 -12.487622 14.925345 3.674425 -4.2446265 7.3491464 6.25665 2.0072567 -14.618038 9.683683 14.899795 1.5574636 4.0954533 2.8052893 11.349243 11.284673 -2.8305662 -2.46279 -4.698163 4.501299 8.42904 -9.036727 -5.311675 7.423498 -9.064157 -1.7320741 -2.0773714 1.316807 -15.78639 5.6390142 4.662635 -4.016295 9.432956 7.117666 8.303677 -8.140216 -12.170961 4.4699874 -3.6970892 -5.0198126 -3.6372986 -2.4306467 16.800373 10.335466 -13.917368 -3.7988453 -0.04706025 11.225717 2.774287 4.4880233 -6.4545517 -3.523493 6.699632 12.450683 -0.045444995 0.37715745 -2.913323 2.0872843 -10.717286 -0.76671374 2.2012527 -5.144135 -8.816944 1.0774717 5.3610225 1.756282 6.300402 8.971659 3.2244146 -1.7942095 2.9557703 1.123334 11.103338 -1.1517804 2.5453668 7.2926936 0.8067689 -3.2931943 4.0732756 11.408905 2.1973634 0.15980591 5.0782404 -2.436506 6.677715 6.3000007 3.4752939 -2.319802 -0.6786389 -7.31822 0.76203346 5.965566 1.3313155 -2.721651 2.6566565 0.7772862 -0.112958916 -2.3727708 -3.650458 5.5284395 -8.87989 -3.2700725 -5.8960147 1.2653205 -0.77366966 5.833015 4.773325 2.2536743 3.3138375 -2.3405833 1.7164032 2.941826 3.7571857 -3.3894289 -6.5182776 -8.727055 -4.9956956 -0.6735984 -3.2822857 -1.8731345 -0.43993407 -3.1666172 -1.3007907 -0.560398 -5.2226753 -7.370481 6.1896186 4.203089 -5.5130424 3.9182022 2.236221 5.0521674 3.4572892 -6.0403714 0.0030226 3.8263218 -5.4039793 -2.6788783 -4.555656 -5.694284 -5.5351377 0.49315506 3.1330812 0.8891835 6.4009714 -0.69985056 0.04655251 -6.5798135 0.14353918 6.829417 4.4535513 -1.5366635 0.5154142 1.1860206 1.4780121 -4.2254906 -15.483788 -0.34187752 -2.9138746 6.561872 2.3179622 -5.8391104 -7.100163 -3.1430116 8.400614 4.056176 4.436276 -2.9549737 13.05717 -0.19257693 -3.712196 -14.768736 3.6259506 -3.6763053 0.4748212 8.840831	Cardivin A is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a diol, a secondary alcohol, a cyclic ketone, a tertiary alcohol, an enoate ester and a germacranolide.
25244367	9.54541 9.443564 -0.17954704 -3.055424 -1.8113577 -3.5187635 -2.805255 5.2805767 0.332692 9.635591 12.268768 -7.9031186 -1.323484 10.060117 1.9611839 -4.545941 10.547476 -0.5747043 -10.00304 2.3263216 -6.2609925 -10.227772 -10.008858 -2.0572145 -9.74997 3.3939347 -0.6790691 15.343604 -3.1933255 -6.4700217 -1.003229 0.7180074 -1.4906083 4.7470465 12.790257 0.15885803 0.019037448 5.8249736 -3.810158 -0.7859539 -5.7992363 0.9755952 8.015261 -7.6553555 -6.425996 1.2231495 3.371907 -2.230701 -2.998635 -0.029032178 10.638024 -5.8469114 6.6364174 4.6004806 6.099017 4.0899653 -1.5070803 2.482948 -5.351789 -2.9652061 7.9224524 -6.677282 -1.1705751 11.983978 -0.61130166 -0.23118001 3.972108 1.4693949 7.003983 -4.2686267 -1.3783381 3.6688323 -10.60188 -0.86103153 3.1945946 -2.1584225 -5.249996 8.192456 4.4831686 1.4657257 -4.3666744 -4.0134425 -3.2246602 4.366295 1.2017726 -2.1575084 6.4239445 -2.1301706 11.992154 -3.814924 1.4189485 1.4677211 0.23591048 0.74074227 -5.2211084 5.0291343 5.886141 0.5733529 0.94570684 -0.6706447 6.4033184 -5.481242 -7.8449144 -0.7291266 -1.6685038 3.1789362 -4.190383 -8.294302 2.443551 11.129561 -9.02196 2.18912 -2.1201742 -0.13080184 7.7065682 -2.2286668 -1.9858967 -5.9406977 7.5535493 8.404621 7.6906185 2.6031857 -7.333845 0.1496138 6.8536134 -14.062506 11.19126 5.704525 0.0900383 10.784927 3.1834965 -0.42024538 -11.87006 4.5640287 10.592744 2.8233716 7.8609633 3.9517639 13.682851 8.017129 -4.2157984 -1.7597424 -1.035211 8.246184 5.182336 -11.7042265 -3.1390457 10.591608 -8.253234 1.3595991 -3.5673153 1.3959482 -12.768712 0.79997367 5.0570793 -0.7396367 6.529639 11.454866 10.305784 -5.533163 -6.088762 5.030714 -8.80887 -6.15391 -4.9726706 -2.5508907 7.3011184 4.1929703 -8.290193 -1.8484067 2.7181783 9.195043 0.3825076 -0.99227995 -5.197255 -5.747108 4.6568656 7.313466 3.14622 -0.4975297 -2.895818 4.3328953 -6.549628 -2.2884426 6.0082884 -0.9802622 -3.5247955 0.44124198 2.6804004 1.8925818 6.1187506 11.4988365 4.7981167 -5.089854 -2.3338017 1.0668784 7.9006143 -2.1562726 -1.7919947 3.2777278 -3.1648808 -1.427161 7.81788 10.9486065 3.0352244 2.5616167 3.277085 -0.2531541 5.0790167 7.6781135 -1.939595 -0.49393016 -4.335256 -6.946546 1.4868985 -1.051052 1.7139914 -2.6890872 8.0806055 3.349044 2.5518146 -1.3846161 -6.170082 1.6565036 -5.6410017 -6.9391484 -3.1941535 -0.2467851 -1.1592438 3.9959652 -2.3759243 2.7893453 1.5155886 -5.3884554 2.2921426 1.7747315 8.341156 -5.260361 -1.6315053 -10.146721 -1.0008173 1.0451764 -3.3635259 -3.2919207 -1.333212 -0.53540796 0.062319417 5.117075 -0.4144954 -1.0012183 2.6221387 2.1146424 -0.25047135 0.6410912 1.5333265 7.378153 5.269779 -8.354391 -0.24795718 -2.9828298 -5.275732 -1.1055076 -3.7815058 -2.8806393 -1.0518278 -2.4719565 1.56556 -0.7483175 5.810983 -3.3998744 -2.5951824 1.9050449 3.6338801 3.0627837 6.7505016 2.3624578 -0.50479746 -3.928399 -0.7298771 -2.9542108 -6.6482153 -4.4856925 -7.7076535 -1.6791 2.3322792 -7.215029 -6.6257443 -3.6943479 8.373187 3.062511 7.0662584 0.7460101 9.335367 3.4044468 -1.0813847 -9.676441 -1.6301149 1.5077364 1.9983332 8.614546	5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate. It is a conjugate base of a 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate.
12446853	-1.7347391 1.9151495 -1.0816398 -2.2130811 -0.46988487 -4.9191256 -1.9454666 1.2307049 -2.9025154 0.7394215 3.0452814 -4.397871 0.8870994 2.9277637 1.952675 -0.30664197 0.2170124 -0.20974636 -5.2091 2.67289 -3.284433 -2.7113652 0.39609188 -4.176828 0.012866065 -0.36481756 -0.38096026 3.3755052 -1.495949 -2.6279721 -0.736889 -1.8308744 1.1898412 2.373379 0.29105568 2.8835442 0.5870064 1.3545537 -0.6082152 1.6147454 -2.2951665 1.3335199 0.696514 -2.0684578 -1.6881081 -0.898292 3.7444422 -0.90274894 -0.3671566 3.1262345 3.7206616 1.0650365 0.3299191 1.1491517 -0.72888494 0.5924152 -1.5804794 -1.2308487 -1.1420935 -0.4384715 -1.9507328 -1.6595845 0.7279107 2.1801953 -1.3368075 0.9837326 0.97081846 0.29294157 -0.7399962 1.4425218 1.082098 3.0905588 -1.5684069 0.14523603 -1.9200294 -1.8882236 -3.031538 3.5220833 2.290797 3.8687062 0.3564573 -1.7761551 -0.20591722 0.7759514 -0.01732529 -2.407773 -0.042698774 -0.3653186 4.7323976 -0.2520648 -0.8555943 -3.9148648 -0.750655 1.7991691 0.20597929 1.6861856 -0.18097979 0.26480997 -4.573278 -0.22916129 -0.06787321 -2.182054 -3.132923 -1.9694242 1.5478354 0.11053917 -2.0053504 -1.4463638 -0.021731488 0.08362566 -1.4092872 -3.6145802 -2.6635923 -0.6487888 2.3463497 -2.042645 2.1883845 1.01413 0.3342985 3.0896654 0.34315807 0.1060303 -2.815047 -1.3113636 3.2473185 -3.0076096 2.802477 4.5287194 -0.7506838 -0.7313023 2.7523324 0.5268406 -4.7004533 0.086376466 3.304376 1.8857014 -1.889306 -1.8126848 3.154651 0.99552673 -2.1958003 0.05331752 -0.5462426 2.154195 6.425819 -4.889361 -0.9450746 0.3901131 -2.5118456 1.1391352 3.407718 -3.1378028 -6.7193255 1.683954 0.09574367 0.7103173 2.832888 0.3342244 0.43199927 -3.7157097 -1.1563272 -0.27830538 -0.7026506 -2.2115653 1.3953367 -1.9041097 6.230651 2.138694 -1.191134 -2.2472858 -0.85958964 0.72257435 3.1228971 0.2766292 1.0180405 -2.121116 3.7824945 1.1571038 -4.115396 -1.3086709 3.7993343 -1.0695709 -4.2922106 -0.15402299 2.804711 0.8464185 -3.690501 1.382649 -0.34210256 1.4821888 3.9829319 0.43183988 0.82128996 -1.9742278 -2.8966868 -0.9971662 2.871131 0.427641 -0.4210815 -1.0188389 -0.5959315 -3.260669 1.4917969 2.1036406 -0.3716941 -0.73463404 0.90217566 -0.96998984 3.170835 1.6187037 0.5171149 2.0906026 -0.3694044 0.61565876 2.634331 0.5964828 -2.3736265 1.4094917 0.93646806 -1.6725345 0.6168332 -2.6054857 -3.5553946 -0.8081203 -5.0662575 0.30720305 1.5729847 0.4406831 -1.4895351 -0.22682233 2.126726 5.295977 -0.11892922 -1.2673774 -0.6746373 0.00013864785 -1.2414964 0.47204697 0.018844247 -1.391034 -0.37396413 -0.9654022 -0.9953656 0.5153543 0.35987654 -1.8665855 0.31565094 -0.37164414 -2.7315419 0.7310852 1.8567545 3.7723637 0.4616957 0.6666582 -2.5595357 -0.27348673 1.8962992 -1.8929535 0.4141812 -1.4447896 -0.61308825 -2.0003808 -2.5422435 1.359317 -3.1728563 -0.14140874 0.43712282 0.31374472 1.1644118 0.9402769 0.88120705 -1.6180693 -0.02863472 4.9269032 5.3195415 -1.666835 1.363982 1.958394 -0.37158623 -0.99359107 -4.406076 -3.0607028 -1.7945453 3.307342 3.2344763 -1.514646 1.8550367 -0.092357874 3.0482242 0.23236156 2.6423957 -0.086029574 3.3774297 -2.7283785 -0.52445716 -3.3006318 -0.038702622 -1.0234554 1.6897751 1.7687544	2-(3-hydroxyphenyl)propionic acid is a 2-arylpropionic acid that is 2-phenylpropionic acid carrying a hydroxy substituent at position 3 on the benzene ring. It is a member of phenols and a 2-arylpropionic acid. It derives from a hydratropic acid.
752	-0.8167952 2.3034415 0.1923737 -1.5773575 -1.4210654 -3.569002 0.17297246 1.0139216 -0.1963449 0.71497047 1.0089724 -2.3061016 -0.53867376 -0.23716275 -0.48367324 -0.06633991 0.32342562 -0.54777634 -4.340437 2.0751882 -2.0718846 -2.9429946 -0.9966368 -2.3965127 -1.1156194 0.32801157 1.0647476 0.838385 -0.7578725 -1.6952324 0.19073962 -1.6232482 0.0028405488 1.7647055 1.6766015 2.145034 -0.776216 2.0576432 -0.094452545 2.0252187 -1.2591797 0.039701734 -0.32287306 -0.66281927 -1.7610765 0.6087131 -0.093992494 1.4958078 -1.0816526 2.9247825 1.5852344 1.0069675 0.72012377 1.1759682 1.481585 0.396626 0.4865047 1.2891772 -0.022420317 -1.1072705 -0.196798 -2.0755835 1.9282023 2.2199988 -1.4368883 0.8173648 2.0081124 0.34682518 -0.12344239 0.36868444 0.792354 1.8750799 -1.2178805 -0.03981782 -1.1270708 -0.9018677 -1.4629561 0.9834863 0.32202464 1.0815729 -1.9223564 -1.4519598 -0.16652863 1.00512 1.2967534 -1.6106858 0.33325335 1.8312362 2.8786998 0.103674635 0.16289541 -0.8761872 -0.38054097 1.1024997 0.37953624 1.3123705 0.1351196 0.09723939 -1.5947207 -0.019110873 1.5044544 0.09680339 -2.0245175 -2.1263528 -0.069546744 -0.6488864 -2.0725374 2.0594087 0.022704445 0.37113577 -1.0351664 -1.2696195 -0.90328 -0.42767742 0.8544723 -1.1377141 -0.65833735 1.6784029 0.95030683 1.9124095 0.8729639 1.144649 -2.4911208 -0.88581115 0.30221164 -1.1534482 2.2169456 2.9821026 -1.2240825 0.2814347 1.5623543 1.2688226 -2.2236316 1.4947557 3.2193651 0.48216993 -0.47163105 -0.119318694 5.079331 0.3006052 -1.5950795 0.23827818 0.2862436 2.0434055 4.1203275 -3.823676 -1.2467074 1.955894 -1.1226478 1.0874346 0.70834315 -0.25640863 -2.9090748 0.7498824 0.59530693 0.89063597 3.3611653 1.9823148 2.7422118 -0.42870727 -2.5720015 0.20868152 -0.60706735 -1.2739391 0.5290262 -0.88589025 4.379552 0.5010501 -1.3979101 0.9627984 0.26616675 2.4383934 1.4163786 -0.48394042 -0.96103823 -0.028828632 4.3518305 3.320241 -2.230246 -2.661804 0.2878897 -1.4686313 -3.2350557 1.2956719 1.7441019 0.5698787 -0.38792273 -0.07246339 1.4103607 1.0789856 2.3313117 2.4448397 0.7357843 -0.8351523 -0.117419995 0.8948326 1.3436003 1.0307661 0.15988955 -0.77791846 -0.9900038 0.32717302 1.0578374 1.5263982 0.301728 -0.694139 0.08881582 0.13459441 1.1303546 1.493019 1.4081571 0.053296216 -0.23913085 -0.19316028 0.7393526 0.5622284 -2.3448322 -0.55670553 2.5105002 -1.0902174 -0.7714611 1.3281711 -0.84361184 2.5592022 -2.8841622 -0.39735365 -1.4988687 2.2411687 -1.1769903 1.2596959 0.81412494 1.328775 -0.9929733 -0.27021408 0.39508778 -0.67650515 0.99373794 0.29813367 -2.3056576 -0.99184567 -0.30395454 -0.101547524 0.2563202 -0.08010584 2.153264 -0.66738737 -0.97699285 -0.669636 -1.2408333 0.60393554 2.194259 1.1555603 -0.9010639 1.2242314 -0.05037412 -1.2583247 1.4024701 -1.9806615 -0.17464218 0.7839502 -0.23968369 -2.11164 0.26264346 -0.45685968 -0.15069221 0.13046685 1.9290688 -0.13361904 1.7971805 -1.9614174 0.34449434 0.48607978 -0.54625607 0.80236965 2.7632575 2.2479095 -1.0116663 -1.5312804 -0.13541818 -0.23320255 -1.405732 0.29681066 0.3993193 0.36059487 2.843035 -1.1513824 -0.1527889 0.23162203 2.1486812 0.7741817 2.368308 -1.6043139 2.7308877 -1.9202931 -0.51080346 -2.8293355 -0.6051101 -0.7983815 2.506859 1.0400621	Glyceric acid is a trionic acid that consists of propionic acid substituted at positions 2 and 3 by hydroxy groups. It has a role as a fundamental metabolite. It derives from a propionic acid. It is a conjugate acid of a glycerate.
5281401	6.6092 14.058479 -4.764328 -2.5628774 -5.625968 -12.210281 -17.621065 -1.3177035 -3.694859 7.1800466 11.173585 -10.199429 0.09552502 20.814297 2.7734802 2.821793 14.09871 3.0636852 -13.15231 13.581568 -8.529533 -0.17604128 -10.781069 -10.746763 -9.074411 -2.1641436 -1.11809 21.111326 -3.0976176 -5.434126 1.2823251 -4.1187935 2.03296 9.80452 11.348669 -1.8282882 1.8874404 6.6377316 -4.924914 -4.9467983 -7.2866826 4.6378846 9.693514 -2.3188417 -1.0914735 -9.354424 8.664943 -6.360558 0.026781999 3.8390286 11.382382 -9.872226 5.173657 1.3313912 -3.1951618 0.032986153 -5.28335 -1.780266 -10.349583 -1.1539679 1.872876 -3.2073512 -8.199545 17.658005 -1.8474263 -2.4364524 -2.3078878 4.281484 2.6731396 -2.3281193 -5.6436357 5.468401 -2.8694675 -2.2780771 4.744406 -6.948638 -10.123844 20.550383 11.865494 13.108717 -1.5618095 -6.7780313 2.0700946 12.044441 -1.3245788 -11.126803 5.243609 -8.044618 21.7846 -11.211049 1.3741745 -4.444932 -1.582525 1.77456 -8.098635 10.024437 -6.3345795 -1.179156 -8.119544 -3.1360173 0.028280329 -13.02266 -14.385812 -2.3608947 11.964222 6.689786 -0.32869685 -13.997772 -7.329164 11.817484 -2.7336705 -4.947027 -2.0713234 -3.175367 20.477098 -11.145953 0.3143698 3.9923363 10.294742 8.799156 1.845501 1.8519598 -11.29484 -0.6636201 16.987862 -20.5773 17.009073 9.910047 -0.3094815 10.47908 7.9031944 -2.389643 -21.345554 10.086185 17.368603 5.271903 6.458916 -0.7320261 6.1131735 12.942317 -4.7897344 0.84105545 3.6683745 6.587807 12.905237 -4.221948 -6.948246 13.072057 -8.397465 4.982794 5.495998 -2.408455 -19.046896 1.035134 0.10710403 -2.1177754 8.517733 5.9398794 8.683191 -11.313773 -13.441909 -0.61553067 -13.591156 -6.6954565 -4.8058 -9.2081585 23.248096 10.092188 -10.480313 -4.8036757 -4.2926426 2.2877913 9.978439 -0.001665026 1.4643959 -3.0253184 3.2943466 10.402585 -6.486133 6.251896 5.727116 4.8793626 -10.549852 -3.14159 10.411239 -6.846136 -6.7939167 3.226461 -0.02827084 4.265222 14.971873 2.0715907 3.4679308 -6.313322 -5.0478516 3.7765548 9.646319 -3.6065304 2.3157847 5.670052 11.207042 -7.2142806 6.0001783 7.30006 10.419132 6.8806586 5.7338533 -6.0652547 5.145837 9.388942 2.8726583 2.957734 -0.19143885 -2.1735125 7.5514646 5.220674 3.205412 -4.500699 -6.2953634 -1.6738498 10.914892 -18.5592 -5.810997 -6.1723104 -12.397856 -6.330651 1.055461 -7.301133 0.81155586 -0.44236872 6.135674 5.2622504 8.608674 0.2527271 2.2003427 3.2497003 -0.7431178 3.941458 -2.5420392 -4.7720532 -1.7853932 -14.760203 -10.063237 1.9133337 -6.7575517 -5.7590585 4.274891 4.1981754 -7.335951 -1.4069077 10.112128 9.480136 5.694612 -0.9530502 -2.4434285 6.5578504 6.7526712 -12.431344 -2.4547238 -7.0807014 -6.041175 -1.9936706 -13.606755 0.8713256 -15.357338 -4.6000314 -4.476104 -2.5420923 7.202942 6.222626 0.16719857 -6.7337136 -1.9128312 13.206853 18.491884 -7.2630234 3.4320245 1.4521543 -7.933709 -9.047992 -18.727407 -9.04475 -11.712738 9.928995 4.293065 -10.458656 -4.6135 -2.8005517 10.102898 -0.3557159 1.6258749 -1.9740746 22.568644 -6.3166685 3.9005194 -12.577808 2.6136703 -4.764914 1.1418818 9.784917	Geissospermine is a indole alkaloid comprising two indole-derived polycyclic moieties joined by a cyclic ether linkage. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an indole alkaloid, an organic heterotetracyclic compound, an organic heteropentacyclic compound and a methyl ester. It derives from a hydride of a corynan.
3024829	2.8779297 4.3511705 2.4979763 -9.85102 3.3622544 -5.7895093 -2.7242432 7.889992 -7.2337794 4.0410867 6.392726 -12.094997 -0.022199452 -4.779114 -2.8728056 -4.6469564 -3.8275943 7.1006784 -11.35161 -1.3159791 -7.6441946 -4.665913 0.30859026 -17.977713 -2.5615335 10.895131 0.572045 9.786235 -7.373618 -5.7172422 2.394213 -6.448381 -1.6535059 7.045656 8.495999 7.913813 -8.023605 19.175144 -4.0782 9.151569 -3.4376707 -13.093505 -1.0183836 -2.2239747 -12.491189 -0.632393 -4.444791 5.1231666 -0.47299623 10.023942 8.386723 5.253247 7.333178 6.6209817 5.868879 -10.431621 3.0053582 -1.1558865 1.443639 -4.2343087 -2.9584317 -15.223139 2.262583 16.778585 9.703767 0.14223114 -1.700307 -2.1592689 2.834534 -2.5181005 -1.3168536 -3.471434 -4.645315 8.793654 -2.8589861 0.8632108 0.3645125 7.991261 1.4061054 1.1971531 -9.856613 -2.121726 1.4767587 8.787647 3.206872 -0.79277194 6.276019 4.2184463 16.743465 -7.221367 3.8191257 8.861118 6.915142 -2.741553 2.0914526 -1.4025375 0.6978412 0.092694946 7.009683 11.259085 7.68994 7.0998487 -6.795769 -1.0178212 -11.032605 7.564936 2.0833535 4.84707 5.1592307 11.733307 -6.1456556 8.593563 -9.743665 -2.4917417 2.8400583 -2.523841 -2.3334231 5.341539 8.242183 12.783244 15.147964 6.6653557 -11.089187 -0.6909745 4.0464616 -17.788715 7.912576 13.589919 1.3591284 6.8808546 15.082344 -9.590988 -4.779852 5.326598 8.6965065 -4.0663066 6.639987 4.355798 17.46557 -2.5588648 -10.724751 1.8985449 1.0619762 6.566004 14.948566 -19.366709 -7.1749153 14.6183815 -10.584771 2.5108576 4.902391 -0.35346246 -8.299489 4.4333453 -7.90102 5.3850775 8.189143 14.052477 18.789776 0.22490306 -11.359413 2.3486028 -7.826257 -9.835844 10.492933 2.9251716 8.004776 11.6370945 -5.0465603 10.274492 5.225937 11.69967 -2.114469 0.09799279 -3.9142413 -0.910272 17.859545 6.9504356 -17.512596 -18.406588 0.85043293 1.8366644 -6.3251386 1.8813155 9.651073 6.234651 -1.942922 0.7658437 8.099836 12.5428295 2.7625866 16.572416 -5.7722783 -0.032634124 -1.0516596 2.5551212 0.21839896 9.3451395 7.2656064 2.321526 -8.493703 -1.4137146 4.743079 4.5701437 3.2507696 -12.016713 0.38188866 -0.14617388 -0.4546299 0.8027253 -5.1919823 -1.2239583 7.006516 -12.349934 -0.9701701 -1.5149052 -10.11073 -1.5821941 11.455215 -6.475259 -4.8315926 7.149224 -5.528477 6.403692 -24.530302 2.3191566 -6.955684 0.54978526 -8.863352 10.983663 -0.77774316 2.5705764 -7.3672533 -5.5514755 0.9353193 -0.19710127 14.731929 1.5096529 -5.934924 2.1068888 -1.6940416 -5.5906024 5.1766834 -3.6308994 6.045892 6.073302 3.101832 -4.2195935 -5.448756 10.158947 7.6301684 -1.3980553 -1.6576388 3.5594873 1.6497005 -4.784021 7.3777847 -10.833357 -9.822956 -4.8932977 1.0555668 -7.4916697 0.13452709 -5.6478934 7.7112637 -0.5339087 1.0867984 -10.083047 10.487189 -4.069881 -6.7744374 -5.7116885 -0.059656322 2.443565 1.286528 15.312197 -6.003449 -6.5933533 10.288185 -6.092318 -7.133181 -2.3481753 -4.0830064 -3.889865 11.943005 4.6621194 1.7496504 0.27121753 8.582822 7.643427 9.948873 3.1987891 8.068892 -0.20532398 4.3338733 -11.253398 7.834334 -1.1136881 5.9493513 7.4938745	1,2-octacosanediol is a glycol that is octacosane bearing two hydroxy substituents located at positions 1 and 2. It derives from an octacosane.
56927757	5.714551 21.622128 4.1901593 -6.6462336 5.249469 -27.141048 -2.2455502 15.560828 4.4955354 14.543277 16.417545 -14.923325 0.42660317 8.186253 6.3768425 -8.387467 9.730057 -0.27674147 -35.201237 16.699522 -19.013474 -20.012705 -19.656406 -18.468903 -17.165886 7.7520747 5.641591 20.313765 -8.115708 -15.896292 -1.6999235 -1.5426749 3.8725796 16.886045 20.766813 10.425677 4.0259852 21.094862 1.1402346 6.080561 -13.328749 1.3083686 -4.9551706 -7.451635 -20.934225 1.2379313 7.969727 -0.18396369 -4.079045 10.602643 22.14326 0.7770102 13.039249 13.243847 19.103832 -4.7960653 1.84947 -0.3022923 -7.540097 -13.8263235 4.867422 -13.697668 10.998213 18.231056 -7.3344264 -0.17458652 6.927473 3.1849704 6.56046 2.3042877 3.129498 9.268877 -22.063034 8.900989 -0.9019326 2.366691 -20.692116 10.449839 6.4549217 7.8490243 -9.047315 -11.3548355 -0.75229573 11.225347 3.5556827 -3.947372 9.857792 7.1678905 17.032951 -11.768349 -4.9268146 -1.345592 9.183098 5.6549315 -7.4138584 -0.5764581 14.538433 -4.285396 4.009881 2.257041 11.212509 7.709895 -13.747507 -3.8651967 -2.5634964 -3.2013867 -0.27763334 -0.91268355 7.967633 23.477606 -18.031624 -4.9168606 -15.162667 -3.4654112 13.075941 -2.4075267 -3.6221304 4.2959394 13.029313 15.41491 18.473484 -1.8542167 -24.492834 -1.6734949 13.053043 -24.31853 31.20384 17.760147 -6.040399 22.116158 14.672243 0.17606351 -19.68921 20.588087 28.893112 0.28158748 7.78277 -0.08002119 31.216803 18.0121 -0.8844946 -5.378242 4.625417 18.751228 29.492105 -26.347763 -8.142466 27.73848 -24.003027 4.052705 16.338654 -0.22649509 -25.70989 3.5983477 -7.4356704 6.925249 21.016817 21.857313 26.939499 -13.513158 -18.167528 2.5988407 -21.833145 -10.585141 8.913439 -12.55357 32.47649 13.7949705 -17.36075 -1.6654097 5.878158 12.719063 14.640447 -5.5607867 1.8068739 -5.50039 27.911858 10.982421 -2.7660227 -4.263169 3.253459 -3.714379 -9.661587 -1.3933284 17.113352 2.5450776 -4.735764 -4.8773093 2.7708118 -0.72270477 18.515125 13.180496 5.653995 -6.0418468 -5.239154 9.641064 6.2486925 -2.371545 -1.6120973 -2.8636515 -10.363037 -10.359968 13.0583105 16.409424 2.9641495 2.084235 3.7199838 -4.299136 13.050567 13.452273 5.335834 5.3654265 2.1985087 1.5397635 4.403447 11.542083 -7.2010303 5.2767134 14.582998 -1.5366738 -4.163928 -4.3708863 -10.49835 10.197878 -19.372707 -8.426222 -7.3303275 3.5983198 -0.3949052 -1.5529467 1.8372973 12.964551 -8.31915 -6.685257 -0.5683425 1.7587078 19.390873 -4.8994923 -6.881262 -6.964384 6.2628407 0.49690756 -2.8634434 -5.116975 11.930461 -3.6885982 0.22571278 -8.562043 -5.726492 -0.20391706 17.899885 9.224543 3.631481 0.7664549 -2.5634868 7.0367107 7.8391457 -20.749994 -6.455853 -4.808384 -2.3947654 -12.800872 -5.1332145 -3.5674617 5.428376 -3.4225256 11.339004 2.453998 10.092503 -8.572825 -1.7645262 7.356587 14.773052 0.13709351 21.997355 7.783574 -4.839168 -13.317218 -0.958187 0.96956307 -0.8886125 -3.6724799 -7.236644 0.58182764 12.576631 -9.35613 0.9024517 -6.90904 10.891673 -5.307249 16.857235 -5.801428 15.522179 -6.461203 3.0566547 -17.93476 -1.2625396 8.281435 8.699096 8.787772	3-oxo-5,6-dehydrosuberyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-5,6-dehydrosuberic acid. It is a conjugate acid of a 3-oxo-5,6-dehydrosuberyl-CoA(5-).
11978790	-3.1609604 10.338435 -6.8438625 -3.116383 2.0984833 -6.9806533 -18.941547 4.092458 -4.4200735 4.2360244 12.266706 -13.51544 -2.3831325 23.418703 1.995501 0.29899988 11.14012 1.6572031 -16.800062 9.8668 -13.931013 3.5297215 -0.97736084 -10.742635 -3.9744444 -2.7619276 -0.765024 13.104567 -3.907144 -3.8367164 -0.87787116 2.970645 8.356508 9.687124 -0.7216252 4.5674386 9.788815 1.4145486 -0.81287575 -4.582836 -4.439976 3.3800004 0.94241244 -5.9908094 -4.7944617 -3.987284 14.955297 -10.301655 3.0562878 -0.57617915 9.312725 0.9561695 6.4101872 2.0010364 -6.309564 1.3985946 -3.5247936 -9.778258 -12.2858095 -5.794018 2.7881374 0.6406888 -2.2685387 3.3141918 -1.1390436 0.9569267 -1.1258932 3.7737994 1.1984363 4.7052617 -1.63458 3.4974022 -1.0921125 -1.3305693 -3.6811144 -2.7973814 -4.0836573 12.423074 17.599127 10.234662 6.2854905 -7.9762435 2.2739344 3.6160896 1.152721 -3.2873187 3.6455126 -1.360341 18.712141 -8.778012 -9.2641115 -15.2937565 1.271837 -1.021832 -1.5011873 7.018162 0.45539033 -1.326473 -9.49728 5.527007 -2.7532701 -8.482486 -6.859347 -2.1994598 5.076638 3.7259095 2.5092213 -4.1375966 -1.3190888 10.063082 -6.5558915 -4.451926 -4.293035 -6.546504 12.075826 -9.034795 -0.26570302 3.597973 6.3530164 8.461826 5.8587217 -7.313165 -13.216657 -1.573884 12.429407 -11.160982 16.55854 11.412186 1.905395 7.971648 8.160732 -1.3293642 -19.908186 8.702186 17.226768 8.099814 0.5444574 -7.077135 2.7273645 11.815819 -2.9161036 -0.8734604 4.8345976 11.664176 15.934041 -11.271891 -7.6387343 9.331772 -11.952652 3.0750206 12.514287 -8.893563 -17.262022 3.4250195 -6.9672456 -3.8705323 6.114782 5.5071535 3.5608559 -11.318438 -0.718853 -2.348583 -15.865746 -3.8408115 4.781822 -12.266702 19.67938 4.727845 -4.803743 -6.7364144 -4.0254107 -4.0346947 17.187319 -4.4696646 10.640053 -7.7794337 5.678143 1.0657983 -5.296655 6.7153115 14.5614195 0.6449704 -3.8454812 -5.3983207 13.250879 -4.2397833 -11.251688 8.221977 -1.2411327 2.4163134 21.44307 -3.2268367 1.2970667 -8.566585 -7.859079 -3.2778063 -0.31196052 -5.8111873 -3.1052608 2.1739974 11.243327 -9.830496 0.948467 1.3379636 0.6697773 10.568939 -0.670778 -6.9305987 12.435966 7.6562476 -1.0572108 12.045282 4.6601577 12.604196 11.665591 6.647523 -0.78004056 6.9415402 -10.918012 -3.5523582 10.065598 -22.410637 -13.850647 -13.59412 -12.13931 -2.2464569 11.345101 -9.810727 4.078599 -7.5956187 0.9524512 18.083364 5.310333 -6.2929754 -2.9340322 4.258835 -4.5488353 4.794434 4.9267955 -0.71280533 2.5311532 -15.130515 -11.273538 4.22915 -2.437235 -2.0176384 12.414448 5.4714804 -10.627025 2.7522793 7.5169735 13.381216 17.188183 -2.526677 -14.710128 3.5088098 7.297961 -11.404429 1.7564211 -13.7323265 -5.005371 -2.5432684 -13.140205 9.714845 -15.700327 -3.3835988 -5.9174705 -0.09872827 1.9399885 8.733355 7.2285733 -3.6945624 2.7285771 13.4477825 24.634352 -11.366517 4.385496 5.115638 -4.894875 -4.1183615 -16.145054 -8.921549 -14.282397 12.344768 6.882765 -6.081179 2.098901 -6.0832562 3.275339 -0.9176525 3.1802795 2.0597498 16.092352 -9.218226 5.269858 -10.425047 0.4895265 7.565704 0.31187552 6.3366275	BGT226 free base is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 3-trifluoromethyl-4-(piperazin-1-yl)phenyl group and at position 8 by a 6-methoxypyridin-3-yl group. A dual PI3K/mTOR inhibitor. It has a role as an antineoplastic agent, a mTOR inhibitor and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an imidazoquinoline, a N-arylpiperazine, a member of pyridines, an organofluorine compound and an aromatic ether. It is a conjugate base of a BGT226(1+).
9543208	7.9823465 21.41643 3.4249063 -5.5683537 4.878353 -23.944572 -3.6436958 13.900906 6.2716255 13.773731 14.297697 -13.121215 -2.4412901 11.519459 5.344583 -5.492945 11.275315 -2.1766343 -32.798386 16.856918 -20.075966 -17.681957 -21.971498 -14.468467 -18.039349 6.006025 4.96134 19.477242 -5.5786743 -13.003253 0.8417363 2.500077 3.9688678 16.5904 21.719732 5.332349 4.4597263 16.664463 0.45933306 1.658274 -15.5369215 3.5143647 -1.5177174 -5.946607 -16.907042 0.2549231 8.767447 -0.62335813 -3.7176762 10.303568 20.585665 -1.7633832 10.801378 9.258682 17.991665 -1.6482528 2.9192348 2.214285 -9.219497 -12.356342 6.303141 -11.6918745 10.730579 16.985275 -6.720743 -0.84690887 5.521893 3.0787752 5.673591 2.434818 -0.16230243 9.65509 -20.717829 7.9881306 1.2355784 0.6328722 -18.639618 12.18432 6.348664 7.039092 -9.870586 -11.039241 -1.5737401 10.305925 3.7507315 -5.2464137 13.126617 4.6312113 18.406145 -11.172144 -3.6747985 -4.259114 5.322745 5.8600035 -7.3860035 1.3628606 13.661972 -3.8309402 3.7713614 1.3171409 10.422975 5.8212295 -14.369391 -2.1825433 3.4440408 -2.5101697 -1.8492665 -1.2191669 4.704065 22.4802 -18.323656 -4.662064 -7.5848794 -1.2397903 16.260868 -6.041883 -3.2428586 1.7885262 14.444392 13.633844 14.369131 -0.94636345 -26.162674 -1.5639642 11.999128 -21.905746 29.670069 14.077712 -5.236918 21.586775 11.715378 3.9370513 -21.88769 21.17962 29.66738 1.4317607 9.462715 0.45027262 26.692745 18.832798 -1.4231535 -5.6813636 5.140536 17.54821 26.277132 -20.637758 -8.491653 27.978846 -23.258692 5.204568 14.9928665 1.2231737 -23.15224 4.025045 -6.0422306 4.8708863 21.489578 20.228254 23.74569 -13.401395 -15.493273 0.090975374 -24.937553 -9.12474 3.84582 -13.35276 33.35347 11.246975 -15.322665 -4.5647798 4.5672154 10.105081 14.075906 -7.0657773 0.9842387 -6.1105204 21.524971 10.8303 -1.4793817 -0.65795183 1.4801731 -2.0649903 -7.872726 -0.4215492 15.736623 0.52061164 0.31722707 -6.3542266 1.4178915 -2.4311063 17.464903 11.417635 6.8833613 -6.6425395 -5.5714693 9.236109 3.5100734 -4.5856023 -2.9386182 -0.85430217 -4.9151335 -9.77623 13.3102455 17.773481 4.006747 6.056035 2.9005456 -2.9406395 10.974022 16.658602 6.6078334 4.0321054 -2.2329252 5.1502748 2.6964312 13.595348 -5.223165 6.045704 10.628075 -0.4820335 -1.3600869 -10.768096 -7.956561 7.434835 -13.174354 -12.560397 -6.5595 1.8986931 1.6925632 -1.9556657 -2.0793927 10.54549 -4.9901295 -3.5004175 -0.9581829 3.7673745 16.589748 -2.9441786 -2.6688824 -7.20472 4.2329817 -0.89760315 -3.7328362 -3.6821465 9.759065 -2.7769756 1.675812 -7.485854 -4.3448577 -3.0846798 14.802972 8.452456 5.914701 1.7713904 -2.7640605 11.372225 4.6850595 -22.222956 -4.71498 -2.0977573 -7.026461 -7.777609 -5.5328555 -1.5781188 3.4810228 -5.619886 8.809654 2.895355 10.475172 -4.596197 -0.08012248 6.9547687 11.485799 -2.6542253 24.638454 3.1611445 -4.8209996 -15.313091 -2.1917768 1.0237806 0.8147638 -8.739609 -7.9655867 0.60777205 10.97128 -14.421251 -2.6544187 -8.248006 10.090551 -5.1441975 13.224312 -6.6544166 17.690512 -5.122737 1.4043832 -19.75447 -2.7160094 6.855988 6.0383515 8.437838	2-hydroxycyclohexane-1-carbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxycyclohexane-1-carboxylic acid. It derives from a cyclohexane-1-carbonyl-CoA and a 2-hydroxycyclohexanecarboxylic acid.
43834305	1.3686643 4.4008346 -2.7569134 -0.88374174 -1.7988349 -0.27402532 -5.0782657 0.41560018 -2.5436428 1.4792035 5.52183 -3.370634 0.2989787 5.504972 1.924863 0.043135762 3.8311722 0.49943072 -5.036181 3.5497437 -4.0795574 -1.1118431 -2.9429293 -1.4280387 -1.324809 0.59819233 -2.181622 6.1162124 0.3714298 -3.979259 -0.30703914 -2.3956132 2.301745 3.3796256 3.1678383 0.8331537 1.9174523 1.0620886 0.12067446 -0.90344197 -4.37101 0.20687705 5.191233 -3.6310852 -1.4335328 -1.8325714 5.0565934 -3.7281032 -2.9694374 1.116837 4.863357 -0.94107467 2.6190958 1.2637241 -0.36339146 3.290201 -2.1359327 -0.17588735 -3.8963926 0.3363116 1.8654324 -0.12189845 -1.1525853 4.468072 -0.5753922 2.1229637 -0.4873888 2.1088328 -0.97464746 0.94999087 -1.0988672 2.8119252 -0.42769268 -1.5721803 1.3469241 -1.2518693 0.16822344 6.100646 4.921869 5.536987 0.30335876 -2.3296638 0.14623445 3.194965 -0.44589716 -3.4643977 1.0372331 -3.3445857 8.625795 -1.3214817 1.1001987 -5.077078 -1.8251251 1.5706413 -0.5330289 4.9486895 -2.0236876 0.45643592 -5.1900783 -0.31034476 0.11461504 -4.8268466 -4.8637404 -1.037766 3.0613465 1.1689122 -1.2374632 -3.4719522 -0.74149287 2.3362858 -2.2529533 -2.060169 0.043685526 -0.9794756 5.0171347 -1.8215024 2.3566434 -0.994718 0.8584814 3.8856418 0.2465955 -0.7220928 -3.9495182 -0.74648017 5.0758996 -4.9446306 3.6776333 2.232601 1.4198748 2.9148722 2.9856625 0.089954965 -7.5469227 2.9495122 5.3800654 2.741969 1.1884729 -1.4046295 2.0811148 3.2146254 -1.3408087 0.3190595 1.0007505 2.4445856 2.8179114 -3.4827566 -3.7434118 3.19754 -2.475357 0.95162296 2.090106 -2.4525728 -7.229789 1.0414326 0.10792342 -0.96284497 3.0571594 -0.45827016 -0.6328567 -3.8277135 0.8395201 -0.22638787 -5.685829 -2.0258644 -0.81353855 -3.2250078 7.354338 3.0506835 -2.8066475 -2.3394759 -2.1989992 -0.08786112 3.287653 -0.6419305 1.1125808 -2.3902647 -0.5234093 -0.19612977 -3.9522767 0.0925782 2.891993 0.8557168 -4.0033674 -0.7586892 3.4260583 0.15071872 -4.3976936 3.3581011 -1.6233706 0.68377393 5.889456 2.3202896 1.6157908 -2.4189162 -2.7644384 -0.859444 3.9543343 -1.8340721 -0.14259829 0.52300227 3.4509854 -4.9294806 3.8513038 3.7152684 1.9776888 2.14174 0.7383298 -1.0549941 2.416947 3.7775595 -1.26647 3.3320186 0.71936166 -0.1425243 4.2318487 -0.13474298 -2.0322654 -0.44939777 -0.96314335 1.3644233 5.2684402 -7.6021996 -2.8760984 -2.7254794 -3.1246848 -2.4776902 2.3744893 -3.962481 0.988975 -0.16444625 0.8800181 4.0360527 3.8376288 0.34821153 -0.11017454 1.0368589 -0.50577074 1.1400596 0.049361676 -0.84527075 -1.5233785 -5.6264334 -4.2695107 2.1305492 -4.4809227 -1.7565042 3.5803392 2.1275477 -4.5594025 -0.699849 1.7109615 3.8986375 4.283601 0.20131274 -2.429569 1.4635078 2.9218054 -2.8219142 1.110897 -3.9252546 -2.9517286 1.9118576 -4.352224 2.0123224 -5.228543 -2.976719 -1.7446661 -1.1055839 3.224378 3.4625 2.4050272 -2.220855 -0.4783719 7.4816008 6.7517853 -5.8471684 0.77474755 3.2060776 -3.113651 -3.3139575 -6.8408556 -6.7484736 -5.3101764 3.9960027 2.8392 -3.101775 -0.58587384 -1.1847639 3.1993783 0.606006 1.3814766 0.947159 4.486922 -2.2406578 1.3724811 -3.3877792 1.1250185 -0.1663155 -0.77734613 2.6959362	Ketamine hydrochloride is the hydrochloride salt of ketamine. It has a role as an analgesic, a NMDA receptor antagonist and an intravenous anaesthetic. It contains a ketamine.
70789012	7.954571 3.7988632 -2.3450606 -4.0183415 -5.918718 -15.692774 -5.504025 4.104166 3.4785094 13.761987 14.93468 -11.322449 -3.6200106 15.3354 6.2214065 -6.6470103 7.928373 -4.2419267 -21.068117 12.320891 -17.895887 -14.029689 -9.802107 -7.704436 -14.640825 -0.36437544 3.3550692 22.289366 -9.47286 -5.874031 -1.7862134 0.64536285 -4.611081 15.416502 15.175729 3.9420767 -3.0414891 9.336804 -9.708244 -2.5895317 -6.3222337 2.5728843 11.577655 2.270644 -7.2184057 -3.1702921 10.792095 -5.9687867 -5.7704372 12.87813 10.131895 -3.7246706 13.29684 3.6658785 3.746292 9.50743 -3.8773038 6.6903434 -7.132418 -3.9866722 10.594852 -10.693753 -2.6214352 15.635965 -9.335634 -2.098274 7.4280677 5.9994063 7.2510514 -5.3490925 -4.932242 0.5894245 -8.837747 1.5368966 0.90456724 -8.109705 -13.722688 15.532307 11.167599 11.368466 -3.9249594 -4.37105 -1.4145811 9.809649 1.9737407 -10.341734 2.522264 0.35115173 18.967865 -3.4858332 3.9312372 -1.170325 -7.3166523 4.732526 -3.2280395 7.650837 11.983815 -1.2504019 -2.5943887 0.8467743 -3.0835433 -4.4471726 -12.583559 2.8216872 5.0288563 5.717685 -12.194402 -12.947127 -2.8942995 12.684954 -23.68831 1.063802 4.0582857 -3.0446262 8.74918 -2.8534603 0.5374584 2.2305374 6.0412188 17.261665 12.29101 2.2542002 -10.494505 -10.16694 10.077636 -18.128675 18.274578 5.760096 -5.085648 12.437656 9.690582 -3.5345068 -11.514638 8.058953 8.113295 1.4266773 14.681866 2.2026365 12.377303 10.428534 -14.150589 0.5154221 0.28613377 3.308793 14.302272 -8.45009 -9.7114 12.703615 -6.67472 0.40690482 0.64386994 -6.363084 -5.0278344 -2.548269 6.532408 0.7045935 7.7035966 6.2419086 10.454413 -1.531875 -11.549446 2.7007637 -13.214577 -0.07429329 -10.84429 -4.615936 15.255957 4.4076977 -14.948801 -3.9790893 9.129965 11.21532 3.732562 2.4499688 -3.8805299 -2.9725971 12.267015 20.258062 -3.828128 -2.3868346 -0.7035853 15.822449 -8.781126 2.2179956 6.555701 3.8201666 -0.09633777 0.7238085 8.209596 6.300206 9.144086 14.176324 7.0051007 -3.325028 3.2992413 -0.5707186 9.696383 1.1248599 1.2473005 4.6283655 -0.46822682 -7.343802 14.510175 14.63481 7.506235 9.450229 2.4952753 0.8475492 6.1189795 13.254952 -3.0831878 -3.3391142 -12.02139 -4.9909983 0.9033946 4.7801037 1.3288217 -5.8673735 -3.3001506 -0.9018389 -0.39357015 -8.4062195 -9.333453 4.568564 -3.4157774 -13.3634 -5.0006666 7.1765447 3.0295415 8.819445 2.9508612 8.728255 4.6800265 1.511684 4.749144 2.9455075 11.540556 0.13599591 -4.7647038 -10.760833 -3.0817494 -2.296644 -0.7596734 1.5183296 -3.8147588 2.9262383 6.1160274 -0.5360211 -6.3301563 -6.815611 3.4245815 6.373982 1.9221909 2.756694 -5.3900757 7.956175 4.944106 -10.1075535 1.801624 3.7869434 -4.171627 0.83030283 -2.7450593 0.46946633 -2.5745854 -7.445952 1.3462911 2.0872657 7.994985 3.1500022 -0.081741706 -6.6674356 -1.9678818 12.461335 19.401363 -3.0435162 2.1110005 -4.6354637 5.1742983 -9.246078 -13.284854 -7.054513 -6.031233 7.0179105 12.946747 -14.441042 -6.776202 -6.2604837 16.881296 6.2834687 13.347731 -4.774214 22.953035 -4.308269 -4.3536167 -18.3432 -2.360258 0.23339675 8.41666 6.585805	Halistanol sulfate F(3-) is a steroid sulfate oxoanion that is the conjugate base of halistanol sulfonic acid F. It is a conjugate base of a halistanol sulfonic acid F.
91828257	-24.984318 60.095036 29.048376 -16.605362 -12.12066 -152.44022 15.075875 -3.310392 79.971756 36.56268 11.640118 -36.646404 -65.77501 31.23688 32.54856 -14.272789 43.5957 -65.11003 -175.63248 91.72642 -48.687996 -130.5352 -91.63653 -45.144024 -58.85658 19.647312 34.845055 56.371178 8.11995 -57.725876 24.617489 -33.418274 14.484257 74.67423 120.6939 13.733239 -41.86553 84.66748 10.835779 5.6269717 -81.40832 43.052094 -0.08192448 1.8680665 -30.945723 -2.4361749 -8.814069 60.54965 -24.9125 155.60112 67.79705 -22.96112 77.454185 27.453318 110.12251 6.9543033 -18.759878 91.73768 -27.834095 -23.820364 47.130142 -61.282192 18.851091 62.2615 -56.762566 -1.1818937 52.90466 25.055315 0.8902284 -49.51623 5.818035 37.506916 -95.934944 24.989782 -5.2429495 -44.024395 -128.81 81.63978 4.8026032 28.050266 -86.291725 -61.68745 -41.025784 29.743414 53.82916 -34.4615 64.675804 27.066246 75.684746 -16.572086 -8.220356 -2.1015048 -3.073008 42.097458 -18.658176 -12.225234 67.83289 13.721493 -14.300768 -31.613535 82.17084 -10.808047 -109.706154 -18.662954 62.419033 20.846224 -29.207006 11.367174 8.230471 55.699814 -58.652508 34.966038 13.045083 -11.411966 115.9019 -72.48014 -36.381905 50.748207 80.08984 64.42423 59.17966 31.21666 -87.52074 -28.580948 65.56526 -141.11732 124.8969 79.32238 -89.973755 66.25402 3.7574842 48.16391 -120.46467 133.70428 165.42036 21.077497 26.36063 -23.603237 148.52327 103.01076 -59.47398 -8.678892 21.451546 46.58102 167.69609 -87.2883 -56.58095 129.6455 -88.34472 12.216509 46.300095 40.89546 -86.432495 35.750195 17.325302 38.84959 145.47823 86.75285 155.13213 -36.512917 -146.04994 -5.0238104 -76.17945 -7.419324 38.281525 -25.521908 210.34341 58.154808 -97.423164 6.4498253 58.25403 84.93126 72.24598 -20.33098 -31.56094 2.4288318 131.56607 120.93002 -35.32641 -27.142792 -74.75336 8.029998 -83.23619 19.758114 15.607401 -14.1053705 10.835004 -47.88614 39.248398 0.51696837 62.286514 46.417934 28.240923 38.090176 12.851859 56.712936 33.371017 12.775423 23.906792 15.640901 -1.5740306 -4.7496004 44.80149 104.102936 42.935173 -10.959341 -0.28240398 -2.660429 0.64736044 58.393345 27.025093 -21.508366 -52.557617 -24.512075 -25.600252 66.237175 -28.280735 -8.302063 47.866993 -34.08493 -9.309332 10.279908 -18.278162 82.46976 -53.831223 -63.606106 -72.5892 45.68549 16.09716 55.83649 1.7162805 24.275515 9.3843775 0.75274277 -1.9103459 6.5615315 72.605095 -2.0224853 -117.12138 -61.942104 -9.683361 0.29149717 -2.1793747 -25.991652 66.19392 6.8064265 5.3858633 -49.32353 -30.341759 -9.820351 40.946114 27.964828 -43.266235 47.17377 38.19157 53.379612 10.060307 -104.27707 -41.413277 26.959816 -47.29892 -57.56812 18.141214 -11.708151 16.89422 -29.676546 54.562237 47.067722 88.31274 -33.844593 13.249554 8.677578 2.1791186 14.321388 119.21706 105.727 -22.79897 -51.692417 50.43992 50.145184 -7.67701 -6.137028 24.301176 8.709875 79.21101 -68.18276 -46.243263 -17.154526 93.17951 18.409431 61.045277 -64.85821 145.27324 -25.363445 24.32999 -135.72925 -28.027351 -30.824194 72.7362 40.3912	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a octadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->3)]. It is a glucosamine oligosaccharide and an amino oligosaccharide.
14535566	1.1414781 2.9055839 0.33781755 -6.986568 0.8586863 -4.8061666 -1.4213418 5.7484703 -4.6718564 2.4511347 3.3419867 -9.058548 0.30938256 -2.730777 -2.060134 -3.672929 -2.0829887 4.1266313 -8.54989 -0.31654364 -5.482273 -4.206235 -0.51283467 -12.778429 -2.270689 7.4533195 0.7821322 7.8600397 -5.517112 -4.8705044 0.86308545 -4.398691 -0.30890718 6.1639223 5.8849707 6.209179 -5.554889 13.165337 -2.9033983 7.5402775 -2.8467672 -7.991712 -0.71004295 -1.8909358 -9.918338 -0.4867604 -2.6096117 3.2366188 -0.6635105 6.850749 6.2649074 3.5112765 5.132479 5.695318 4.294475 -6.1935844 2.115108 -0.9687456 1.5247542 -3.2857718 -1.952921 -11.048915 1.7882324 11.946834 4.9055204 0.26340958 0.015059568 -0.50036156 2.3035874 -1.853621 0.24121764 -0.44388682 -4.285823 5.558165 -2.361825 -0.5920479 -0.8290005 5.1642528 1.3309013 2.0580537 -6.8304253 -2.2956545 0.3061204 6.403679 2.5173059 -1.708842 2.9745483 3.292823 11.281381 -5.152704 1.3713133 5.747955 5.1381016 -0.83038175 0.9994882 -0.41922963 0.5836853 -0.41754526 3.5267556 7.305606 5.0994453 3.7794821 -5.2039757 -1.6426351 -7.567048 4.786112 0.14944665 2.678055 3.1106226 7.9161024 -4.2472153 4.9672914 -7.4693117 -1.359236 0.84014213 -1.7447345 -0.73749113 3.985514 4.762422 9.493841 9.485214 4.5005527 -7.428584 -0.24985245 2.2945826 -12.159364 6.2023726 9.831786 0.038315274 4.061651 10.986937 -6.5764523 -3.78256 2.8022652 5.889437 -2.946775 3.8639455 3.213382 13.573972 -1.7353079 -6.9610553 1.325208 0.1179169 5.423357 10.243123 -14.63897 -5.505013 9.544445 -7.377393 1.5510174 3.03483 -1.3647896 -7.20771 3.618577 -4.6560626 3.437481 6.2127585 9.943161 12.956544 -0.2861481 -9.083934 2.2162795 -4.839343 -7.359015 6.185274 0.9348905 6.18767 8.564913 -3.4660025 6.3613114 2.8186607 7.877047 -0.99018264 0.4871432 -2.751038 -1.2927436 12.791735 5.1783257 -12.303874 -12.797547 1.7527698 0.2588768 -5.184097 1.6972125 7.3178916 5.067173 -2.8038385 0.9451618 5.3375945 9.461441 3.4231164 11.78217 -3.0652807 -1.4190035 -1.0487937 1.4712734 1.2343526 7.0082765 5.351834 0.98259926 -7.175487 -0.2035707 3.3154602 4.048416 1.2904701 -8.297227 1.3467505 0.23568779 0.74064064 0.539158 -2.6002514 -0.4831312 4.1114855 -8.648838 1.0879054 -1.5243951 -7.691316 -1.234603 8.522693 -3.570746 -3.382194 5.2638865 -4.9012585 4.8831744 -17.135967 1.8315594 -4.461535 1.6241918 -6.791659 7.891728 -0.14146286 2.0639246 -6.1090198 -4.164456 1.0460647 -0.06848288 10.114006 0.92330587 -3.873046 0.96908176 -1.697402 -2.7372987 2.712551 -1.9030255 3.8452795 2.5288231 1.8555173 -2.809187 -4.477953 5.775818 6.3344054 -1.1824338 -1.8862085 2.9953735 0.50500244 -2.8378534 6.1807613 -6.978646 -6.2596364 -3.4733806 1.1585467 -5.9338818 -0.34400246 -3.3140721 4.403082 0.4868946 1.7938277 -7.0328155 6.8506694 -3.601997 -5.1382585 -3.5333834 1.2728586 2.8360193 1.5560205 10.029665 -4.07476 -3.975268 5.2728033 -4.8893886 -6.1903315 -0.8746618 -1.8304102 -2.5287526 8.030846 2.8388567 0.35887966 0.52360684 6.5547833 5.0154963 8.272733 1.7422258 5.8308887 -0.95252395 1.8739008 -8.13381 5.383744 -0.73923784 5.1073794 5.408204	19-hydroxyicosanoic acid is an (omega-1)-hydroxy fatty acid that is icosanoic acid (arachidic acid) in which a hydrogen at position 19 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a straight-chain saturated fatty acid, a secondary alcohol and a long-chain fatty acid. It is a conjugate acid of a 19-hydroxyicosanoate.
10090485	1.1007087 9.895247 -6.241573 -5.1695576 0.4431579 -5.707528 -10.790138 5.6332974 -3.9746819 4.230592 7.87287 -10.407661 1.1973237 12.509932 3.5298007 -4.342022 4.913627 1.8617425 -11.542779 5.4154468 -5.853908 -0.9006187 -2.8799706 -7.349134 -1.3366748 -0.56954646 -2.241112 9.873899 -2.996978 -6.145488 -0.22898048 1.3857371 4.299772 6.236713 2.0933554 3.7790387 3.498717 2.140912 2.4223697 -1.329881 -3.137144 3.539298 1.8607218 -5.7633824 -2.835504 -2.9552104 10.461647 -6.555876 -1.435623 2.9094787 7.4711127 -0.8631718 3.387391 5.146619 -1.8665668 -0.080593884 -4.196669 -6.90181 -7.004029 -0.30235747 0.27135074 -1.6150608 -2.097103 1.7557389 -4.43256 1.7320269 -1.4473767 3.140818 -3.4471536 5.4092474 1.0633484 1.4470668 -3.715219 -2.7714934 -2.5656385 -0.10426241 -4.999242 9.193581 9.993837 11.452513 0.68003523 -5.963427 2.289876 3.197644 -2.0141406 -0.9792399 1.5658448 -3.0808005 9.533656 -5.9700503 -5.209236 -8.577266 -1.8877356 0.15742742 -0.116365395 3.4618392 -1.2967615 -0.93309057 -6.7576847 1.6708026 -3.046594 -8.948956 -7.877271 -2.665782 5.6757617 0.07987935 1.0934405 -4.542287 -1.0235988 3.4206786 -2.4236536 -3.1765673 -5.133069 -3.835285 11.354929 -5.8272095 5.6620216 1.9632885 4.383432 8.758248 2.9780178 -2.827481 -8.150347 -0.7925769 10.37144 -6.844708 10.735352 6.572674 0.8109962 3.7392964 7.75116 1.565415 -12.983462 2.932728 11.403755 4.3027787 -1.6538881 -4.733764 3.6405697 9.35349 -2.9082544 -2.0191388 -1.8953931 6.477969 8.081338 -6.0568204 -5.127289 4.550135 -9.863385 2.436002 10.22347 -4.455407 -15.1889515 2.0655103 -2.4633286 -3.0286458 5.005811 2.139109 0.42240098 -10.549683 -0.61851203 -1.9993936 -8.349511 -3.0630035 4.7676344 -7.868841 12.780389 4.661073 -1.8058743 -3.8502514 -3.1211228 -5.1716104 9.366398 -1.2328349 3.6190655 -4.257798 1.6388729 -0.21506244 -3.2500582 2.2640307 9.239468 -1.5438659 -4.1691866 -2.983268 5.6344113 -1.5600872 -7.916576 5.5319505 -2.681148 0.5050235 12.659339 -2.3942342 -0.95929575 -3.4598908 -7.497196 -3.1516955 1.572771 -3.2785907 -0.27712107 -1.1953108 4.8805194 -11.000626 1.0688905 3.9110243 0.49460736 6.052646 1.493212 -2.9211197 9.648145 5.04846 -0.30090672 10.852255 4.797763 6.3966355 8.2018175 4.8007298 -0.31797343 3.8633208 -3.2143257 -0.97537017 4.818818 -16.590008 -8.72022 -5.4238005 -9.224924 0.60371447 8.687117 -8.820631 3.362224 -4.472239 -0.10690953 9.85939 3.7454 -5.2682214 -1.2801313 3.0974305 -0.76752794 0.8448942 5.7545385 -1.4259348 0.6721555 -9.676871 -8.5228815 1.1606467 -3.431584 -4.6025352 7.793466 3.1055458 -5.207171 0.45044422 5.3208265 5.7474513 8.310678 -0.9196749 -5.641463 3.3674371 5.138161 -5.6213536 1.7236624 -11.461564 -2.0155017 -3.2343059 -9.579797 6.9111476 -8.993731 0.06375119 -4.2365055 1.3353512 1.9195179 6.6787934 1.2501111 -0.079681195 2.9978654 11.241186 13.727763 -8.598113 4.4749146 3.9562335 -2.4736073 -2.7845693 -8.426524 -9.902048 -4.1677313 8.051224 3.4595256 -5.5547905 3.7588181 -2.031322 3.9851177 -3.72141 1.275503 1.2022574 6.9530363 -4.364813 2.350497 -6.096732 3.2739823 3.2861965 -1.2818769 5.5422587	LY-2157299 is a pyrrolopyrazole that is 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole which is substituted at positions 2 and 3 by 6-methylpyridin-2-yl and 6-(aminocarbonyl)quinolin-4-yl groups, respectively. A Transforming growth factor-betaRI (TGF-betaRI) kinase inhibitor, it blocks TGF-beta-mediated tumor growth in glioblastoma. It has a role as a TGFbeta receptor antagonist and an antineoplastic agent. It is a member of quinolines, a pyrrolopyrazole, a member of methylpyridines, an aromatic amide and a monocarboxylic acid amide.
20966	-1.0864463 7.385076 -3.089667 -5.2021546 -0.617665 -9.377918 -5.5423546 4.0526667 -2.2663045 1.8255868 5.732579 -5.900887 -0.040422164 7.2363434 3.1308358 -2.155408 5.0560617 1.4369969 -11.002447 5.5855074 -6.0906487 -5.880993 -2.555778 -6.5484715 -0.34878102 -0.6331899 1.1012306 8.464018 -2.4443467 -5.606142 0.18999167 -3.7493293 3.140088 4.5090017 1.9105718 4.9503393 3.2108796 3.14775 -0.5341082 2.2667131 -3.7565517 2.425429 2.3545582 -4.956538 -3.630715 -4.647981 6.159905 -2.7394097 -1.303999 6.08985 7.4981318 1.535697 3.3322847 4.1371517 0.6491455 0.63638395 -2.4898148 -2.9199955 -3.6734982 0.17491521 -0.9804929 -1.6132513 0.1293758 3.7924879 -3.244582 3.6660793 2.060883 3.2056456 -0.48379374 3.468162 0.576493 2.5192575 -3.8341966 0.8817794 -1.5549716 -2.4422998 -6.11953 6.58609 6.2113323 9.521416 -2.8631094 -4.1112537 1.505264 2.9240463 0.6725905 -4.0380635 0.4938376 -2.498979 8.623654 -2.5199382 -0.6057823 -4.248541 -2.548498 2.4348109 -0.7669112 1.7141057 0.36610758 0.11801239 -7.0017796 -0.75949657 -0.26168808 -4.8073735 -7.8809824 -3.9534025 5.273857 0.58122754 -1.8786602 -3.8959024 0.10823613 1.3527528 -4.0837526 -5.2182393 -3.8083966 -1.1080401 6.069006 -4.5654488 3.471413 2.1738987 2.9497774 7.215629 2.1947398 0.05565541 -5.538611 -2.2541673 9.2977295 -7.8404536 8.630753 7.7592916 -2.0020804 2.4385989 7.8318663 2.371484 -10.097381 5.105629 9.923341 3.1706119 -2.264753 -4.300964 5.0408525 6.0707765 -2.0091174 -2.4061458 -0.6013543 6.102314 10.027495 -7.810398 -2.3641732 3.1296444 -8.204643 1.5309975 8.715682 -5.46359 -13.420514 3.3376207 -2.2492242 -1.2277852 7.3622313 0.11480814 1.6373519 -7.926362 -5.908396 0.5324236 -4.0672626 -4.8358827 4.460274 -5.425295 14.699391 5.2776866 -5.2340693 -4.6587167 -1.7328728 1.7574694 6.403134 -0.5290774 0.5935772 -3.584158 6.536873 3.7168894 -7.4845095 -2.0785341 7.6651297 -2.2274208 -8.355616 0.23733683 4.441109 0.39409328 -6.5683804 3.6929967 0.6935652 2.057222 6.7870784 1.0255933 1.330837 -2.7050734 -5.9049726 -1.5532093 3.9634733 0.3353756 0.29087144 -0.6171148 -1.2277882 -10.303722 1.4949899 6.0975285 0.26281974 0.71567607 2.3791735 -1.2937304 6.678649 3.788088 0.16880925 5.569511 1.8229616 -1.2111197 4.421461 2.645131 -4.4472213 1.1240773 0.32521164 -2.7442276 2.1662784 -6.356333 -6.824839 0.4306401 -8.30073 -0.6341555 3.8273995 -1.3668605 -1.0301504 -1.3999764 2.8758748 7.2049975 0.9187075 -1.6186337 -1.8754241 1.1947819 -0.61536044 0.44082156 -0.6034719 -1.2385836 -0.05707331 -5.7990522 -5.8019714 -0.05919695 1.2645429 -4.9099894 3.093524 -0.012764072 -5.0322547 0.5141839 5.322979 7.984098 2.3519683 2.0423288 -4.8200493 -0.67664987 7.423835 -5.6755033 1.6283965 -4.7737026 -1.1352807 -4.6372924 -4.9744935 1.398112 -6.946341 -1.055369 0.8828228 1.3829206 3.965014 3.202392 2.4357078 -1.7583799 1.9962457 10.092216 10.61351 -5.065191 2.2697208 4.3635116 -2.1002073 -1.0921314 -11.725348 -6.5726027 -4.2380395 8.707126 6.542723 -4.7364116 2.2354467 -1.0788424 7.919922 -0.11946555 4.3745756 -1.3825123 8.755386 -3.8116908 0.12951341 -7.4474535 3.4058394 -2.2640607 1.9577924 6.027495	Ochratoxin B is a phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid. Ochratoxin B differs from the more naturally abundant ochratoxin A in the absence of the dihydroisocoumarin chlorine atom. It has cytotoxic effects on kidney and liver cells in vitro but only minor effects in vivo, due to its rapid metabolism and excretion. It inhibits cell proliferation of human liver HepG2 cells at doses as low as 1 mug/ ml but lacks the genotoxic activity of ochratoxin A, even at higher concentrations. It has a role as an Aspergillus metabolite, a Penicillium metabolite, a mycotoxin and a calcium channel blocker. It is a phenylalanine derivative, a N-acyl-L-phenylalanine and a member of isochromanes.
3036505	-1.7254759 9.318809 -1.352057 -4.815384 2.672352 -8.814834 -9.567275 4.771839 -8.485795 5.0537534 7.3972244 -5.810293 -0.5053495 4.115192 4.695582 -3.0552762 2.231346 2.186546 -9.760307 4.745187 -6.552499 -1.1361537 -1.3359826 -9.247609 0.49697495 0.65895253 -2.6007993 10.252021 -2.2662098 -7.597185 -3.5844655 -3.71124 3.3133793 3.1770632 -0.8847404 5.5282393 4.4635353 5.368616 -1.2657294 0.96793145 -5.8066726 2.698183 3.354278 -5.451436 -4.2086225 -3.5209875 8.796784 -4.414025 -3.420822 3.9431145 9.16381 0.33076236 5.327574 2.097398 -1.858653 -2.688478 -4.5786114 -8.01372 -7.0304074 0.34744495 0.34280133 -1.0044346 0.8179127 3.0166295 0.3224657 3.7619607 -2.073376 -3.237549 -0.45967293 3.3975656 -0.8121702 5.4180384 -3.0469413 3.4989018 -3.316732 -1.9694645 -4.191208 6.8495793 4.7619843 7.097397 3.4889357 -4.1660748 2.4111226 -1.4858238 -4.20785 -3.1601727 4.285847 -2.2607472 10.320162 0.249175 -0.7218144 -7.3469224 0.95967203 2.0033374 1.0048134 0.53546864 -1.0123229 -1.5742843 -7.9625163 -0.28390634 -3.4673436 -1.5291766 -6.2575207 -4.3264055 2.4659762 2.676552 1.1803811 -6.317874 2.138037 4.9446473 -1.8661661 -7.013165 -7.5392056 -3.1231806 7.081406 -4.35161 6.2895393 3.604639 -1.510346 6.9640684 1.7963476 -2.1866214 -6.4892316 -1.4832174 9.823079 -9.036296 5.703296 7.392028 1.5353581 2.3228528 8.915965 -0.9781856 -9.27048 5.0480266 5.4220376 5.5543933 -4.7054796 -6.668011 1.145483 3.978424 -3.79621 1.6439575 0.8376109 4.478372 12.091693 -10.118232 -1.0827681 3.625851 -8.282728 4.777995 12.477783 -6.975506 -12.440538 2.4621549 -1.7818567 1.1788864 5.3191905 -0.18028998 3.9594438 -9.213202 -3.197336 -2.2724266 -5.0843487 -4.6142483 7.074583 -3.1562073 13.806662 5.742471 -6.929935 -2.9366026 0.49638787 -2.810425 7.3131757 -0.630669 4.4099336 -6.757233 6.8459096 -0.6614325 -10.29881 -3.7468817 10.600379 1.1499202 -7.933729 -1.6570014 5.0933 2.9378521 -9.184268 4.4879093 -3.4599721 0.8864026 9.415958 -2.1980116 -2.3825023 -2.0824392 -8.113533 -3.2454872 5.979981 1.436644 -1.397921 -0.42139617 -1.6252675 -13.096348 2.2557242 5.435555 2.6908026 -0.3814907 0.94514745 -1.7489845 6.7014737 4.512216 -3.707892 9.6731415 4.114791 -2.0899532 6.5615935 1.1086903 -5.850854 2.9510121 1.1310841 -4.290433 4.678337 -8.499969 -9.466446 -3.9807982 -10.8585615 2.4261942 7.2584147 -1.8269006 2.2015967 -2.8593426 2.643507 10.417808 2.0115812 -3.2079446 -3.338512 1.1387148 -2.0197575 0.31106293 -0.4709639 -0.8778258 0.6958225 -4.0244646 -3.0135484 0.8389235 -2.9473863 -4.494836 5.662387 0.44449657 -6.9720564 5.3232884 3.5808744 8.581214 6.463373 -2.1815047 -6.023454 -1.0023469 4.9745264 -4.104303 -0.9073869 -8.631251 -1.8383912 -3.153114 -6.35914 2.3630588 -5.052445 -2.90022 -3.3238797 0.5294963 1.4837102 4.002134 0.77367264 -2.9651465 3.7535892 8.241047 14.513025 -4.040925 2.161008 5.056993 -0.68029964 0.25639194 -8.890819 -9.955625 -6.269963 6.2049336 4.3252277 -2.509559 6.701679 -2.4386277 5.908306 -0.3295007 2.8995044 5.1672335 7.222548 -4.0076947 5.0838075 -4.5652914 3.0516877 2.2072487 3.012476 7.514351	Ospemifene is an organochlorine compound that is a selective estrogen receptor modulator; used for treatment of dyspareunia. It has a role as an estrogen receptor modulator, an antineoplastic agent and an anti-inflammatory agent. It is an organochlorine compound, an aromatic ether and a primary alcohol. It derives from a hydride of a stilbene.
71141	-1.3598883 6.0152025 -4.0872307 -4.733003 -0.6923732 -5.8307533 -5.183406 2.6252234 -0.6733555 3.7089322 4.43821 -9.116743 2.1622365 6.437683 -0.6595151 -4.9618273 3.2302647 0.3915201 -9.577265 9.964551 -2.9742227 -5.039283 -9.680245 -8.65103 -4.869062 2.3133667 1.134812 5.163471 -5.646908 -10.252649 -0.11144867 -1.0981357 2.3175719 12.750007 5.656148 5.520211 -3.475668 4.897527 2.2985606 3.828971 -2.8475344 3.2309275 3.6395683 4.610371 -8.410779 -0.27175462 6.761244 -4.3748837 -4.0574408 -1.1843743 9.746694 -2.0593727 3.4141142 6.1261606 2.735541 0.46396136 2.484224 -1.2059195 -1.9979397 -4.717716 -1.1252004 -9.956456 0.49115616 14.340976 -7.7300935 1.9258682 0.114814535 4.2228293 -6.1419435 5.9221306 1.0231351 4.1340466 -8.985738 -4.4856377 -4.953565 -1.4728246 -9.229186 2.7295177 5.1858644 8.693219 -4.977927 -3.2665045 1.7546642 9.666997 1.2565068 -0.27983508 1.581024 4.7197394 11.078432 -6.673875 -8.666175 1.4873654 1.1565374 6.9751954 -6.1558466 2.403771 2.7567244 -3.926634 -3.1244628 2.8581817 4.9970374 -3.0219443 -6.3944626 -0.9309816 1.3092227 -1.7703319 1.220209 -2.0209439 -6.8258157 10.667976 -0.26059872 -2.3092647 -10.830074 -5.325457 3.005797 -3.6411297 2.4961674 3.7345572 5.9936876 7.853466 1.3587496 -2.66102 -7.7465725 -0.6554625 7.63256 -7.9409857 17.896318 5.023301 -0.76167935 5.8890424 8.103108 2.4793663 -11.260917 9.976069 14.46838 -0.073284596 1.2052213 1.8617456 13.893432 8.575994 -1.5043064 1.0173974 0.4011733 5.0402546 12.357107 -8.240886 -7.6362715 12.52727 -7.741659 2.1231353 5.1709275 -1.4181974 -9.052329 1.6150823 -1.844935 -2.7575006 5.604076 6.749564 6.9132767 -10.084818 -10.206405 0.45339975 -12.496022 -1.7847704 0.1067725 -12.471578 18.952734 8.450862 -4.7164536 -0.8230349 -1.1922418 -2.9847198 11.878901 1.5379314 1.3066859 -2.591485 11.616363 8.2043085 -4.393733 0.95108813 4.192461 -2.7238598 -3.8361127 -3.2642496 6.518877 -0.3608107 -6.502661 4.428886 0.71352375 1.0914295 15.401883 2.3585145 2.4474692 -7.0931087 -3.3150594 0.63490605 -0.5544758 0.03445465 5.357257 -2.63092 -1.9395602 -7.5236883 0.6517812 5.84761 -2.0556564 1.2510971 6.5841384 -4.115095 7.4072075 3.2714512 3.6972396 4.0814176 6.321824 7.222867 7.1235576 8.014717 -6.6432705 2.7155051 1.6532986 1.3798116 3.079246 -4.439477 -5.9426565 1.4149641 -16.53718 -2.1476173 3.6800902 -4.4537606 -5.23017 -1.0151503 3.1954541 7.5582514 -4.3073206 -7.406082 1.8476048 6.021837 2.5932617 -0.46926937 0.45558107 -0.36316404 2.8697395 -6.5198402 -4.2056584 -2.2838442 -0.7712389 -6.331807 7.4883184 -0.5475644 -4.9481554 -1.4694853 9.393611 5.482301 1.045987 -1.9606278 -4.239528 2.8521662 9.823656 -8.63958 1.3982751 -6.8647985 -0.43877286 -8.003707 -9.990657 -0.41532046 -1.2076038 -1.9826559 5.443554 5.200807 8.398782 1.1238763 -1.5017599 0.8900347 8.246188 13.405231 11.026533 -4.600719 1.1020243 -1.4374095 -6.148423 -7.069935 -6.677396 -2.7893581 -2.9498959 3.7274926 5.6962404 -1.4036113 2.8261988 2.6845353 2.791272 -1.8775873 12.862837 -1.8072183 8.0681 -2.119847 2.9458888 -11.600172 2.8753815 4.730462 5.0364876 4.3948274	Cefminox is a second-generation cephamycin antibiotic having [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and 2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido side-groups located respectively at positions 3 and 7beta of the cephem nucleus. A broad-spectrum bactericide, it is especially effective against Gram-negative and anaerobic bacteria. It is a cephamycin and a member of tetrazoles.
439452	-0.38687438 6.4377503 -0.1818608 0.9972933 -0.16061562 -9.271408 1.5274174 2.3878706 5.4414883 2.7250438 1.1742537 -3.769301 -2.7487862 4.988373 1.1592197 -0.88198155 3.353699 -1.4362081 -12.082446 5.8386765 -3.4868581 -7.8407826 -5.7928348 -1.8828046 -5.752388 1.4639077 0.8846912 4.2605205 0.08446702 -2.8085704 0.45272854 -0.5971341 2.8271363 4.4872665 7.858126 1.3503295 -0.20651402 3.825712 -0.22397712 -0.68579733 -5.2619905 3.0763237 -1.2034736 -1.4792345 -3.6873386 -0.39620355 1.9644094 1.0326272 -0.70604396 6.0513277 5.113165 -0.9543589 4.476476 1.8754307 6.303153 -0.48112464 -2.4591293 1.8047277 -2.6969972 -2.0090966 2.4757612 -3.7796102 1.3170034 4.8053756 -2.393341 0.5288894 2.246067 3.050246 1.4079208 -2.0877497 -0.013100758 2.4229217 -5.131152 2.7096987 1.8808198 -1.473171 -6.7094727 6.4407945 0.12667376 1.6240135 -1.4666301 -3.6806884 -0.8219539 0.2091461 -0.034866966 -0.9812536 5.574939 0.5883749 5.011358 -2.7145352 -0.99459064 -0.738417 0.96798605 0.5899935 -1.9885583 -0.500328 6.383301 0.96064717 1.3232201 -1.9066336 4.2572236 0.707901 -7.4676294 -0.865124 2.885445 0.04417435 0.98338884 0.64079195 2.0112724 2.758537 -4.340609 0.41739237 0.5951046 -1.209052 6.793653 -3.2419345 -1.6264834 0.104295515 4.581331 3.4966033 4.781374 0.27005053 -9.005325 -1.6793073 2.6797004 -7.225386 7.992275 4.626349 -4.298484 5.29613 1.9388772 2.8996367 -5.6936655 5.780927 11.641147 1.6615618 5.705854 -0.6413974 6.933477 6.5073833 -1.18612 0.27550632 0.07525985 2.5971456 9.856494 -3.9277787 -3.1534216 7.7854643 -6.3005085 1.089623 6.319072 0.78159297 -8.68896 1.2609634 -0.7993703 2.81614 9.487469 4.5375795 7.46951 -3.421863 -6.6107397 1.2323153 -5.9005003 -0.6087542 2.2492187 -2.4746113 13.295836 2.8861053 -5.711437 -2.3234398 3.7128673 5.686412 5.689276 -1.6656089 -2.0093997 -0.7651712 6.289307 4.412618 1.3908025 2.1102855 -3.9912891 -0.050522193 -5.0422754 -0.814697 1.961005 -1.3529079 3.257931 -2.924888 1.3427185 -1.822765 2.6909196 3.6050556 2.4741733 1.3149682 -0.2820446 4.2257156 2.388557 -0.33842647 -1.8851777 0.5473901 -2.6399639 -2.9149902 3.817177 5.9618015 2.64397 1.6861329 -0.70922476 -0.5211932 2.0653982 4.8394957 2.651381 -0.14300558 -2.198181 -1.5926288 -1.9659367 3.0575168 -1.4918108 1.9800942 4.221003 -2.456562 -2.250973 -3.5284364 -1.3646154 4.590113 -1.5670431 -5.5253367 -3.7978745 0.7562673 1.0774889 -0.66907215 1.2759922 2.0742474 1.2236983 2.1660585 -2.598429 -0.93524027 5.0723457 -1.1462891 -3.7549064 -2.7654226 -2.4349573 -2.234663 -2.4109554 -0.3875352 5.1035037 -0.1620297 -0.8831132 -2.611585 -0.31288177 -2.1818044 3.0197306 2.1646304 -2.3552022 2.9115348 1.4729587 4.1474247 0.29917797 -7.1581764 -2.9100165 1.7853436 -3.3457832 -2.4956768 0.19210178 0.054054096 0.7213783 -1.8672916 3.910913 -0.043942746 2.1144757 -0.5443667 1.2042364 0.9457675 1.6307193 -2.12816 6.72034 6.4647284 -0.50917625 -4.6351347 2.1091406 2.137729 0.006109357 -3.0616403 -1.7284542 1.2326033 3.9940934 -5.692767 -1.7039585 -2.2573419 4.992796 0.88422894 0.89058983 -4.7533703 6.9730835 -1.0708426 1.0946846 -5.9385815 -0.8950652 -1.019818 3.18222 3.904735	6-O-phosphono-D-glucono-1,5-lactone is an aldonolactone phosphate comprising D-glucono-1,5-lactone having the phosphate group at the 6-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-glucono-1,5-lactone. It is a conjugate acid of a 6-O-phosphonato-D-glucono-1,5-lactone(2-).
44140551	1.3741943 9.759086 -1.8010439 -5.4013715 -0.4110514 -4.471687 -8.757277 2.652224 -10.7031975 4.919549 8.192245 -6.8355894 -0.26810196 6.5228996 2.199037 -3.1633456 1.8289325 1.0257994 -7.4379783 4.8100324 -8.615757 3.387088 -3.8563762 -7.683549 -1.2863475 0.8793386 -1.9709548 9.795269 -1.5186878 -6.7011185 -0.6432602 -1.9091637 -2.6169758 3.8006196 3.3314214 2.2758634 2.4221158 4.986163 -1.8969766 0.25323975 -6.0961475 -1.6275312 2.6778417 -4.2536263 -4.9999204 -0.8688836 8.555766 -6.3032665 -2.777535 1.7857082 9.524425 0.9818481 3.559607 1.2200093 -2.1811757 -0.95869344 -0.6229402 -3.7422717 -8.532547 -1.2781867 0.85114765 -3.9123707 0.8970828 7.685806 -0.49759698 4.723063 -0.59651613 -0.8614737 -0.63148904 1.6908548 -2.8449268 3.9666405 -4.7145586 0.30305475 -2.1598723 -1.3231126 -0.796692 9.410083 7.0387635 8.4386 -0.61702543 -2.4115417 0.075862914 3.7086244 -0.38931042 -5.798725 5.314419 -0.49339846 14.654485 -2.8859322 -0.8641789 -8.225213 -1.9080364 -0.09330355 -2.9819067 6.854001 -3.7577875 -0.093322955 -5.4544573 2.4109976 -0.97457135 -5.616732 -5.4547215 -2.5931666 0.6939683 0.9425421 -0.4034865 -3.6360848 -0.36045566 3.7056837 -4.103024 -5.485073 -7.000077 -2.0474553 7.694214 -3.2183168 1.3895525 2.4381413 0.6260065 7.444924 2.5661032 -0.26242957 -7.2466855 0.8679095 8.80219 -11.824156 7.758753 10.138968 2.9611254 2.4455633 10.192822 -1.9433222 -11.622164 6.0764747 6.51114 2.6316304 -1.4090168 -5.314418 2.695215 1.1116682 -4.7830167 0.9730168 1.2256033 4.1813912 11.258354 -7.7419896 -1.6018264 5.7902956 -5.302851 2.317855 8.528007 -7.253827 -12.022411 2.802982 -3.5442054 -1.6845716 2.4415765 1.4232497 4.388162 -7.3382006 -2.0975583 -1.7232895 -9.395908 -4.8436494 3.1843076 -4.259799 14.092749 6.191195 -3.0379019 -0.92740804 -1.2667847 -1.3553741 6.443044 0.40864712 3.3898547 -5.1522074 5.7948546 1.780691 -12.545364 -4.876449 9.314342 1.3955814 -6.019483 0.1665512 5.7539697 2.1542964 -5.765567 6.9654474 -1.599628 3.443291 8.758223 2.06361 0.40317103 -4.1914015 -5.191999 -3.454208 3.6401846 2.0723383 0.016426295 2.1070492 2.975477 -9.019081 2.1326523 4.379952 4.008376 1.4583596 3.6916134 -1.912345 3.9942322 6.108426 -0.87639475 4.9714985 2.5431256 1.7152623 5.610442 0.5394641 -2.7007072 1.7799838 0.31493342 -1.5166286 4.041373 -11.048067 -5.8792086 -4.542165 -11.284797 -0.86234754 4.7690134 -2.955464 -0.9252658 0.11256748 2.7167253 8.223299 1.8200098 -1.0549927 1.6742548 1.107775 -2.126286 0.98010755 0.7915767 -1.4002331 -1.0349456 -5.464579 -4.509224 -0.5448518 -2.70785 -2.4277976 2.923725 0.09716605 -8.32464 3.6285048 4.6191216 6.729838 8.217234 0.18540491 -4.1989875 -0.04663568 4.7485595 -6.0693946 0.13502628 -6.1259766 -0.3419267 0.036822334 -4.8948236 3.3330872 -3.1399674 -1.7243028 -3.491718 -0.9507366 4.452278 6.333643 1.2994146 -2.4071193 0.8516764 6.920259 14.881225 -4.1791043 1.1408901 1.9633148 -0.92106575 -3.6159768 -8.874093 -8.630569 -7.910234 7.549883 7.301379 -1.3157566 5.2482076 -2.9831486 3.6381643 0.8068511 4.0389657 0.93989885 9.014304 -5.9617734 3.482481 -7.4271693 -0.17263824 1.559887 0.72264934 3.605349	Bepridil hydrochloride monohydrate is the hydrochloride monohydrate of bepridril. It is a hydrochloride and a hydrate. It derives from a bepridil.
11372525	1.3282177 7.3822074 -6.059347 1.2325907 -4.4609494 -4.305268 -9.409621 -1.6472099 -0.78398633 7.518453 6.3101406 -4.8828673 0.06406996 10.142905 5.3793697 -0.11917936 6.9752827 -0.016295202 -12.154316 5.036079 -5.949936 -10.289883 -5.5139604 1.0987778 -3.6803694 2.2861738 -3.8079255 10.372411 2.1844568 -7.124212 -3.339235 -3.6939862 2.5257564 7.7022095 5.9741716 3.0025885 -0.76317805 4.0120625 -0.23764439 -0.8287778 -3.6131513 -0.041107733 10.510923 -7.021255 -0.49646366 -4.5064383 2.580323 -5.3415117 -4.6169443 3.3068323 7.950407 -3.273529 7.229021 2.1199977 2.0470035 7.35692 -3.5822456 -1.0755905 -3.4874907 -1.0884982 5.5547442 -3.4070075 -4.39179 5.570825 -1.1691855 0.16741885 3.381363 6.8969903 -0.63183504 -0.6630741 -1.128469 5.275879 -4.094838 -1.4489495 3.0614603 -3.4683456 1.7755203 8.924323 5.3121834 7.1871305 0.73416024 -2.8279796 2.1245325 5.52389 1.2921865 -5.947592 3.5616212 -2.5200765 11.193936 -3.8933427 3.371121 -1.7783989 -0.33203155 -0.68899363 -3.2149873 6.501387 -1.5024016 1.3123182 -6.6621857 -3.296756 0.61040694 -7.640161 -8.50376 -1.9092679 7.209551 1.3073076 0.23059076 -5.8213024 -3.7644906 6.159428 -6.0932417 -2.4203298 -0.8696091 -2.663108 5.473987 -0.25876975 0.80999863 -2.2076335 2.4298892 4.279048 2.1061537 -3.0972528 -6.252931 -2.6158638 6.819502 -8.007829 7.943568 3.2716877 -1.7463534 6.0028853 6.282132 0.12566453 -7.6950097 2.7143834 9.28932 5.4013476 4.027881 2.051091 3.7707808 5.1868334 -0.64468193 -0.015784979 -0.49884957 2.9706056 2.9239721 -4.2605453 -5.9155664 2.3593364 -2.750524 -2.1092906 0.7879064 -5.2076817 -8.6495285 0.8546037 0.0789272 -1.6926107 6.8955173 1.3857629 -1.6614549 -2.8863707 0.37938815 2.8085406 -5.2047353 -2.8972201 -2.1115608 -3.4483523 9.59394 2.4386654 -8.9734535 -3.1004062 -2.0886538 2.817436 3.238782 -1.3245795 2.3183615 -5.473324 0.29074657 -0.5459472 -1.4692059 4.1613207 0.98193926 5.154082 -8.406597 -4.6780233 3.7301784 -0.28933936 -11.231611 7.090193 0.40187636 1.0173298 7.0817847 3.8792272 2.1535156 -2.4014568 -0.5250212 -0.65582544 10.412691 -1.436087 0.07624186 0.86156607 0.5978635 -7.891873 2.7914739 4.477858 3.0405824 3.8234825 3.0497055 -4.5745206 2.8731472 2.6080208 -3.1061225 7.813327 2.8250043 -5.0038157 6.2029433 -1.455935 -3.7739828 -0.19465691 -1.3040718 0.6646726 5.3056026 -10.2471895 -2.2066069 0.0032171719 -3.0607865 -5.240005 3.2237792 -5.738818 3.569066 -1.4763426 3.9490976 6.0555844 7.2137675 -4.8508663 1.133775 2.5781074 3.191343 -1.3250438 -2.0419924 -6.5160537 -5.493475 -3.019601 -6.1370144 4.887028 -7.687155 -5.7101994 3.3968778 2.289092 -6.3889704 -6.199782 2.4897041 3.25925 -0.7154192 1.3959552 0.007969618 1.5742356 5.158982 0.57780147 1.9253241 -2.4286335 -3.9612486 0.76631725 -4.3994813 2.9939222 -6.326696 -5.2034183 1.6487327 -3.2713673 0.92885286 1.2859929 0.8552831 -0.7728747 -3.750464 7.524305 8.358345 -4.5051894 1.9392854 5.7262926 -0.3305953 -5.113371 -9.534232 -5.952838 -1.6473289 6.0813794 3.34953 -2.2344422 -6.6149693 2.3323855 4.1157603 2.51168 -0.70597804 2.730464 7.5542603 -0.21944666 1.3747246 -3.7232077 8.433919 0.82403874 -1.7841733 5.149525	Clionastatin A is an androstanoid that is androsta-3,5,8,16-tetraene substituted by chloro groups at positions 1, 12 and 19 and oxo groups at positions 7 and 15 (the 1beta,2alpha stereoisomer). It is isolated from burrowing sponge Cliona nigricans and exhibits cytotoxic efficacy. It has a role as a metabolite and an antineoplastic agent. It is an androstanoid, a 7-oxo steroid, a 15-oxo steroid and a chlorinated steroid.
60164	1.4994688 6.9896393 -1.7552841 -3.3023279 -2.1167145 -9.03805 -8.769582 2.6587799 -2.1196609 5.7214503 8.362773 -8.199464 0.32721138 12.860219 5.444483 2.3515127 8.593008 1.3231525 -10.834328 9.538448 -5.2150235 -4.571235 -2.953288 -7.0498667 -0.8483477 0.53985125 -1.7210245 12.227803 -3.089065 -5.489558 1.1818466 -2.1466413 3.6748118 7.68991 3.216625 3.2861707 0.66202396 5.1994963 -0.9993208 -1.4265918 -5.8557844 7.4534655 6.6127167 -5.097062 0.80363554 -3.789879 9.086859 -4.7715344 -3.348789 5.5291934 8.996742 -5.9054413 4.9181657 3.0358474 -0.21089485 1.4406717 -6.306763 -0.9147543 -6.574052 -0.43109876 1.5407646 -1.7198037 -4.9183354 10.030341 -2.9984386 -2.6421351 -0.50226843 1.6044767 -0.29506922 0.82369876 -0.6243504 2.2661986 -2.3783565 1.0231922 -0.40191203 -2.3121417 -7.5070696 11.062551 9.910585 9.502046 0.7360105 -5.144104 1.918374 2.7537396 -0.07603204 -4.706042 0.7990187 -6.2014494 12.118057 -4.561977 0.40810552 -6.532944 -3.4767606 0.9003405 0.04965818 4.503865 0.12194529 -2.4159505 -8.618578 -3.2601452 -2.8834662 -8.476292 -8.623113 -3.0266604 8.513748 3.7692232 -3.5915008 -10.315228 -1.5087641 7.5525103 -5.445981 -2.2684026 0.83775645 -2.2813263 12.784735 -6.498231 4.2520523 1.4663402 5.156295 7.117849 2.7860777 0.18434699 -6.9093256 -1.4699011 13.46385 -10.177206 7.670226 8.252581 -3.5562234 3.6358013 4.696394 3.6498783 -14.555229 3.0186012 11.34007 4.68725 -0.34714702 -4.4399133 3.209991 9.498959 -3.6595414 -0.7157166 -0.19207114 3.8309734 9.775944 -5.950137 -6.093998 4.4405828 -6.953727 4.9442973 8.187247 -2.6569195 -14.692674 0.82478625 -0.62136865 0.62936515 7.614772 1.819084 2.1475108 -8.50012 -6.05016 -4.2302003 -6.149411 -1.4104207 3.4975123 -5.506778 13.369238 6.3435984 -8.68755 -6.1836414 -0.53838444 -1.1401298 7.3268843 -2.947536 2.7947345 -2.4672132 5.390378 4.9092126 -4.340928 3.5579617 6.1383114 -0.22327873 -8.004957 -0.35858488 5.7377534 -1.0649155 -8.279996 1.4995002 -0.7527164 1.0586401 9.885094 -1.7952139 0.86347514 -3.0627348 -5.660502 0.7588002 5.328613 -1.0397956 -0.005024746 0.48802865 4.8918943 -5.985191 2.7238367 4.5496507 4.4847016 4.7231627 1.9159622 -2.9694724 7.6683803 7.5368376 -0.30547494 7.5044837 -1.4602095 -0.41521588 7.8203807 3.1468313 -0.92251647 1.4816757 -1.259851 -3.7242997 5.2359033 -12.075716 -8.884871 -3.3974524 -9.18171 -2.9020488 4.266802 -1.6667233 2.6924663 -1.8084707 3.3514357 10.933759 3.8994398 -3.5583553 -2.5928726 2.8778617 -1.89505 2.429385 -0.6009236 -4.5636964 -0.6160677 -7.7021537 -6.400353 2.1602829 -4.6776156 -5.862508 4.922619 2.3212426 -6.76575 -0.6679937 3.612104 5.711393 6.5658174 -0.064670384 -3.5629818 3.1809785 5.4307065 -6.9724903 0.87740326 -8.078359 -4.9254336 -2.9669626 -8.382725 4.260721 -12.009151 -3.3336208 -1.4544309 -1.4312232 2.9112616 4.76228 2.6641412 -1.7900474 -0.018445432 10.687933 15.007816 -5.4890323 3.342772 4.740066 -1.8231974 -2.3831515 -10.505613 -10.835954 -5.547776 9.015866 3.0171385 -8.970013 0.57070583 -1.8997719 7.8623013 -0.6754433 0.8812598 -2.9472294 13.3547 -2.6294887 1.4610748 -8.214608 1.8811624 -3.1874497 2.4035637 9.47261	Adapalene is a naphthoic acid that is CD437 in which the phenolic hydroxy group has been converted to its methyl ether. It has a role as a dermatologic drug, a non-steroidal anti-inflammatory drug and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a monocarboxylic acid, a member of adamantanes and a naphthoic acid. It derives from a CD437.
9548723	-0.32405105 2.6433985 0.6822752 -3.6032453 -2.311236 -5.097918 -1.0235487 1.2838346 -1.3526481 0.7594366 2.219321 -4.15189 -0.24849954 -0.36099583 -1.279833 -1.2083033 -0.40619755 -0.8358209 -5.941145 2.0044618 -4.3013954 -3.914679 0.0016877055 -3.77466 -1.8992162 -0.08814865 1.2290807 5.3824844 -1.4453572 -4.027659 0.30428532 -4.031053 -2.4293447 3.1530511 4.144321 2.5826952 -1.4443696 4.053515 -1.0564888 4.127406 -2.314135 -0.72260356 -0.7774117 -2.0231974 -4.531806 -0.6081643 0.73087037 0.681152 -0.06318014 3.9505212 4.637306 1.1846167 2.2391875 1.6641604 2.114755 -0.5473141 2.9339278 -0.22204871 -1.0601276 -1.870165 -0.10274804 -3.932065 1.984245 3.8233895 -1.7204024 1.1246065 3.6461022 1.0504407 1.5659685 -0.36397326 0.6558134 3.6919582 -4.8985286 0.6627839 -2.9616473 -0.81639105 -2.9837015 1.7004827 0.80373794 3.48214 -3.5400486 -1.6770515 -2.2317443 2.1209514 2.4297016 -3.254837 0.12637861 2.351139 4.067281 -0.9858441 -1.6063819 0.11300008 -0.28690287 1.8095706 -1.3580259 2.3854163 0.9212465 0.0813228 -0.51679087 -0.26376757 2.533551 -1.4189917 -2.2867193 -2.6577203 -2.710252 -1.0348743 -2.154059 -0.76646423 -1.236575 2.386418 -2.5781493 -2.4484417 -4.0892906 0.5100229 0.8617056 0.35098016 0.39148557 1.9825377 1.0965294 1.8893139 2.6858695 -0.31678754 -1.5993414 -0.73398167 -0.23077902 -4.116693 5.4125786 5.5651784 -1.4662776 0.790951 4.571757 -1.0646131 -4.0220084 2.1874058 2.6842723 -0.6950406 -0.8727216 1.0696005 7.042061 0.8271638 -2.3912382 -0.8268895 -3.0509067 2.0511131 4.5289736 -6.048092 0.064528845 2.65744 -1.1783175 0.48090756 0.38414308 -0.43094334 -5.36317 1.0961181 0.3391892 0.42642537 3.5978203 3.1411762 4.0655756 -1.7482631 -4.7948866 0.930634 -0.64724517 -4.12042 0.2670093 -2.8808234 4.5233884 2.699569 -1.8698919 1.9821662 -0.037519634 4.055021 0.92398125 1.5795292 -0.9681859 -1.0367182 4.319773 3.560746 -2.910569 -5.552794 1.7928213 -0.7719005 -2.9759903 1.1037189 1.876323 0.64283574 -3.1211631 2.5015604 2.1475234 3.7652338 3.6477516 6.101386 0.95933753 -0.75608075 -0.88000834 -0.6485573 2.693148 1.9923035 0.9911668 -0.35457385 -3.1131632 0.38820907 1.696896 3.3253067 0.3327134 -0.45661402 1.7471813 0.29262275 2.0302124 2.0082214 -0.024814963 -1.7984011 -0.43836528 -0.5268402 -0.2162565 0.1520467 -2.2479992 -1.0742021 2.4961526 0.46280158 -0.74798286 2.1066296 -1.927072 2.9927902 -5.575089 0.7094114 -1.212063 2.1514168 -3.3510792 1.6831378 2.2607992 2.6980898 -2.6654572 -2.648577 3.4969435 0.03194116 4.0655284 -0.85244614 -1.9249082 -0.7840004 0.18515342 2.148223 1.2475034 -1.3264691 3.0547097 -0.5933255 -1.3066281 0.7208276 -2.5378559 -0.58204126 3.9139626 1.0992497 -1.4528295 0.77986354 -0.41400647 -0.33638883 3.3249013 -1.3727634 0.50925297 0.8214257 2.017871 -2.5818486 0.89849067 -0.9001246 1.7264892 2.7062106 0.859014 -0.35313857 2.4269924 -1.6805351 -0.32745385 -1.0525432 1.5850797 2.6887915 4.1464224 1.8079205 0.6405823 -1.9888594 -0.5748589 -1.7706146 -3.0143876 0.6986589 -0.51135844 0.98654914 3.0633144 1.1693666 0.36215022 -1.4145325 1.3971778 -1.1978811 5.0101967 0.96804196 3.6529427 -4.724651 -0.82878435 -6.421538 -1.5027963 0.052105173 1.8101292 1.8599956	(R)-3-[(R)-3-hydroxybutanoyloxy]butanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid It derives from a butyrate. It is a conjugate base of a (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid.
4254851	-3.3988225 1.9357278 -4.512591 -1.320583 2.028931 -14.914741 -8.27664 6.815706 -0.23453538 4.6022673 11.9857235 -10.471805 -4.2725544 11.709339 10.559302 -6.747853 2.8950884 -0.4496408 -16.824419 4.9954386 -11.85376 -5.208391 2.0825195 -6.5174785 3.8257024 -2.9364314 -0.08864096 7.7172465 -9.903802 -2.7789881 -7.0688562 -2.8049097 3.264669 7.522551 -1.7775037 6.2118444 -1.957952 5.78132 0.18034242 -2.0344937 -1.6966606 -0.15241122 1.7861775 -3.0529056 -2.2714458 0.5298823 14.693261 -7.173199 -4.711355 7.8946447 6.6971426 2.6106665 8.278896 9.003232 -4.5744753 4.966381 -11.403994 -4.3577685 -8.064834 -4.827096 3.3843095 2.1573403 -3.4686913 -3.5633183 -7.876763 2.0735433 2.4961946 5.490587 -0.2453382 4.642884 4.7187357 -3.6924906 0.5208767 -0.5834826 -5.411986 -7.230182 -8.40414 11.914351 15.3247595 14.542544 5.6673284 -7.7518673 -3.574089 0.99600357 -1.6169932 -0.01986742 -6.43372 2.2908504 9.029604 -0.62301993 -0.06695616 -7.6089935 -7.0263567 2.0041232 0.42387274 3.9094026 10.0553465 -3.3209305 -8.796499 5.834802 -9.01607 -3.2510655 -10.914532 2.6873178 4.8681893 -1.2685356 -1.6955667 -9.095773 5.594448 -0.8755139 -15.909668 -0.2829258 -0.9147856 -5.118866 10.395136 -0.25407797 4.828835 -0.0733529 -0.5574063 15.750379 8.637227 -2.9971907 -10.801826 -8.41713 11.190286 -4.8573036 8.493144 2.1617622 -0.25638494 5.385036 5.8728385 -1.6636305 -5.4701266 2.3068259 7.6769476 3.4072123 3.670044 -11.057558 0.9644405 9.6316395 -8.364744 -3.6143548 -0.968873 3.375928 15.190751 -0.9313613 -4.83057 4.2179494 -4.751277 -1.9922394 13.475981 -9.543262 -8.858046 -4.0369544 -3.3523383 2.0822678 6.0777593 -1.6423138 -1.7302119 -4.661208 0.75947994 0.68396795 -7.414391 0.8014038 8.841536 -7.025584 9.364114 2.0569272 -7.8597536 -6.007943 4.2114444 2.2020385 9.532789 -3.0199096 2.4630444 0.5287324 8.841626 4.9141383 -3.9468482 -0.012654394 7.3996487 6.603796 -7.7918806 -3.2387207 3.203294 0.8687709 -6.6462545 6.604193 0.607871 1.1550068 11.96834 3.4545488 3.6302898 3.1457548 -9.52099 -6.8374314 7.7095065 -0.6863595 -6.084356 -4.914315 -0.9692034 -18.969446 8.3109665 7.5165405 1.7867442 5.8778524 -0.6796892 -0.4074294 10.641318 8.680288 -8.422252 9.18482 -2.370449 4.8666778 7.727404 0.47430575 -0.30357987 0.7394445 -6.8529363 -3.7240486 -1.8866218 -10.9403 -8.964291 -4.055802 -4.142883 -7.246617 10.82448 -0.60642123 6.951177 -4.90968 4.7787013 16.35191 1.3727044 1.0522715 -3.643186 -0.1063856 0.60103816 0.08207923 -0.2868314 -2.1524699 3.4113116 -9.472716 -4.848733 1.5014981 -2.2729523 0.3276672 11.636345 -1.4454161 -4.73299 1.3071413 1.2473656 7.9928923 7.616194 -1.1746241 -10.94649 -1.3424805 2.9246829 -5.5323644 4.8120584 -9.838794 3.4859524 -7.472099 -2.0325773 8.5697775 -7.707603 -2.9963965 -3.8607936 4.653251 1.0456237 9.52267 6.621946 -4.8779793 1.5250883 19.619377 16.456244 -4.5225368 6.5419583 4.336357 4.6846805 -5.314013 -12.089072 -10.796865 -9.025421 10.105372 13.026485 -11.013275 10.835893 -1.689673 11.469322 1.0661614 9.743585 -1.3117149 11.175535 -3.4645903 1.4718606 -3.8600955 -0.19208732 2.7181907 8.225683 5.2628503	Pyranine(3-) is a pyrene compound having a hydroxy substituent at the 8-position and sulfonate groups in the 1-, 3- and 6-positions. It has a role as a fluorochrome. It derives from a hydride of a pyrene.
72193750	8.795478 20.059587 7.573867 -10.78047 5.9487815 -26.757704 -4.169429 18.999525 4.313323 14.42966 17.871342 -15.747697 -1.7170703 4.232434 3.8641114 -13.536315 4.6848545 0.7775691 -32.611855 11.726997 -23.863508 -21.367804 -19.718983 -21.459711 -16.881546 11.326454 5.839228 19.748898 -10.099548 -18.21488 -2.99544 -6.4140472 3.0052338 17.764193 19.790468 10.230983 2.5308635 24.862024 -0.74110305 10.756607 -15.781952 -3.4095256 -2.8682828 -8.357592 -21.324865 2.1096334 7.1920133 0.2959424 -5.848324 9.1598625 25.776726 -0.08069724 16.151985 13.601359 20.992887 -7.1157684 4.154449 -3.6345117 -8.946266 -11.819051 5.695464 -14.9467 8.640482 15.459678 -2.0000076 -0.52755415 8.305144 1.5228242 7.587168 0.95789635 1.9619951 8.560553 -21.458414 8.267631 -4.1905613 1.0450991 -20.169336 7.4264793 6.2643437 6.997734 -10.929282 -14.693212 -2.4519703 8.829204 4.245136 -2.8414721 12.244695 11.754086 17.593735 -9.536718 -4.1916366 2.9894538 7.792011 4.279136 -8.762589 0.2945262 16.438364 -2.914998 6.003962 5.2223835 11.762226 9.158566 -12.825634 -3.283495 -7.649285 -2.3930898 0.7364392 -3.830935 9.833044 24.74832 -19.763681 -2.922504 -15.688402 -1.8351172 16.22483 0.39504322 -1.4457966 0.49045622 15.092496 16.186758 23.986496 -3.1075904 -27.49817 -2.2728734 12.191158 -27.954443 31.073795 19.72897 -1.0825124 22.174555 17.107422 -3.232596 -18.964975 19.859045 26.817299 1.8327347 9.705607 -0.050399803 32.958282 14.878778 -2.2581592 -5.8349586 3.767723 20.032692 30.855103 -28.226112 -5.647839 29.761171 -23.541096 3.630843 16.1609 2.144289 -25.056984 0.771575 -7.1285405 6.372759 21.267342 23.324156 27.59428 -10.821218 -19.279892 4.276977 -21.583212 -14.404368 11.625492 -14.058182 28.523392 15.182359 -21.213795 2.3226461 8.059285 14.55774 11.469928 -6.504014 1.178511 -7.6274295 28.557907 12.459653 -2.6555948 -11.5781765 4.6414385 -0.6595045 -10.002698 -2.088646 14.174573 1.9224946 -5.6427555 -1.5901017 4.772826 3.9154246 17.386648 18.253506 1.5695078 -3.1151779 -10.614122 4.752427 3.9874403 0.19688866 -1.537159 -2.696598 -14.913924 -11.667744 12.986629 20.059166 2.6591945 0.2844587 3.9772627 -1.2870092 13.777245 14.598485 0.73997146 2.088229 1.6745535 -0.30776167 0.9175644 9.366397 -8.841359 4.5234003 16.478962 -0.3668585 -2.9560862 -4.363917 -12.31891 9.709379 -23.482882 -9.657871 -4.352835 1.2225084 -2.9384227 0.008761078 -1.6154426 13.849055 -9.521159 -9.132373 2.6894717 2.2436662 23.398869 -5.478284 -3.419137 -3.5493743 9.0277605 -0.852345 -1.8716278 -8.341837 14.460653 -1.8108416 4.2532563 -5.5816245 -5.1414366 1.0823884 17.889357 7.880698 4.4024544 0.36964577 -3.0341175 7.4465675 8.551246 -21.694853 -6.59402 -7.472586 0.649006 -12.4505205 -1.4220223 -4.9106126 8.490675 -3.3226821 5.0915313 1.4205792 12.694002 -8.953054 -3.183903 6.619985 18.336067 3.0728555 22.654291 8.504131 -1.7029384 -15.310104 0.42777222 1.8417132 -0.36851895 -6.7997136 -9.754203 -2.3172548 16.492281 -7.5939555 1.0571012 -8.314376 10.446479 -4.174388 22.795326 1.8257922 16.430866 -6.4942374 5.1704555 -19.893244 -0.4605927 8.868564 9.6128025 10.638974	3-oxododecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of 3-oxododecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxododecanedioyl-CoA.
439918	-0.65338784 2.9024138 -3.4925084 -1.8501095 -0.53915656 -5.793736 -1.8592858 1.3684888 -3.122931 3.248413 0.97383904 -6.2955346 0.16606762 -2.4151216 -0.9023948 -2.1376646 0.9807706 -1.6816651 -7.038419 2.7253633 -1.834166 -2.3514175 -0.44908443 -3.512417 -0.7318424 0.30406198 0.27077198 2.7565699 -2.6359768 -4.5691824 -1.3432199 -0.5912795 0.46183324 4.374241 1.6216104 1.5034995 -3.3082492 2.8776796 1.5280975 4.4369726 -3.7105868 2.1455083 -1.5646994 -0.07817556 -5.1890225 -0.39019042 -0.7703606 0.34616902 -2.3335655 2.911442 1.6771986 1.1501716 0.34782112 2.0581937 1.8567133 0.5934202 -0.34725666 -0.21397105 -1.0846815 -2.6850436 1.6993359 -3.1131392 2.6966844 2.398514 -3.6306205 2.6527145 3.2604258 2.3128786 -0.6418571 1.2484196 3.276568 3.089528 -5.054789 -0.46757 -1.9566156 -2.161145 -2.0045738 0.08604026 0.8799783 4.745233 -3.2751966 -3.549252 -4.0619454 4.58355 2.0744777 -3.0781603 -1.4218771 2.3182511 2.246403 0.5937179 -1.4335682 0.5109439 -1.7102821 2.8824809 -0.9118032 0.5173157 -0.37670273 -2.9216332 -1.4599624 -0.101835325 2.4705443 -0.012837455 -2.9882584 -2.2098734 0.41620082 -1.532794 -0.5993053 0.4115679 -1.2527674 1.686158 -1.8197557 -0.029864162 -3.0419648 0.15236783 2.0480824 -1.8528699 2.8969393 2.122438 0.22942522 2.9412367 0.53337616 -0.75969625 -2.1167622 -0.7539223 -0.8475773 -1.2812717 4.397104 5.255311 -0.7688684 0.23418058 3.9815707 0.036751017 -2.0427477 2.8431203 1.9445682 -1.9239285 -1.3980469 0.7749276 7.0657334 -0.03079922 -0.98082274 -1.6473124 0.14628316 1.9777246 5.5952044 -4.1894445 -2.5978127 3.9218779 -3.0070317 0.9984338 1.2381381 -0.86590236 -2.122387 0.27079216 0.87955374 1.2830034 5.030167 2.975247 3.4850235 -0.90791535 -4.914288 -0.4243505 -0.18207946 -2.214186 0.80255497 -3.7098112 7.104932 2.3298962 -1.748981 -0.81859684 -1.6427045 2.3881395 2.8817382 1.1498712 0.48243338 -0.82867897 5.384613 3.646357 -3.1851687 -5.1385007 2.2648728 -2.6196134 -3.8170083 -0.592644 3.0970268 1.8861041 -2.8572514 -0.92932844 3.4536884 2.462501 6.6142426 3.8473067 1.5512949 -0.9585573 -3.6464083 1.7991886 3.356036 1.5107117 1.8222585 -1.5709126 -4.2450595 -2.061502 0.25414798 2.976366 -0.5756331 -1.230208 2.5021229 1.2165818 3.2401059 2.6238573 0.30605194 2.1678505 0.68431973 -1.3108387 3.5801258 0.4681506 -2.6892931 -0.98338836 3.2421956 0.004264489 -0.59738624 0.20160975 -2.3037658 2.955111 -5.3954644 1.4659734 -2.2830987 -0.11104672 -3.8961263 2.2395017 -0.096444085 1.5038483 -3.8169208 -0.42833993 0.32656273 2.515632 2.9227118 -0.9223616 -1.0347505 -1.6242378 1.156917 0.88047814 -0.8630305 1.0793387 -0.18628716 -3.5167303 0.5360303 -0.45215723 -1.0952016 0.38234293 4.4014435 0.28284162 -2.8767126 3.191101 -0.22611621 2.665141 2.8841767 -3.0491352 0.67122763 -0.9696154 0.91571987 -4.0941215 -0.31181794 -1.5491917 0.4308495 0.8846929 1.9956161 1.9160845 1.8561281 -1.2236972 -3.44915 0.8110037 2.509981 2.8394926 1.6240928 0.19281968 -0.8112688 -0.84334457 -1.2338488 -0.9300027 -2.5050187 -1.6455362 1.76295 -1.4036747 2.4188669 -1.9516273 1.5206243 -0.08443564 0.6674708 -1.6805736 4.74751 -3.268298 1.8001925 -2.0367427 -0.641265 -4.1318803 0.9303742 0.7094915 3.6583219 3.2652657	N-amidino-L-aspartic acid is an aspartic acid derivative comprising L-aspartic acid carrying an N-amidino substituent. It is a L-aspartic acid derivative and a N-amidinoaspartic acid. It is a conjugate acid of a N-amidino-L-aspartate(1-) and a N-amidino-L-aspartate(2-).
45479690	1.4528563 21.33318 -1.0514578 -22.886824 -7.5846395 -30.724632 -3.8188694 16.042576 3.510053 25.687668 21.234457 -18.602148 8.073199 12.542407 13.917091 -20.417582 17.43193 -4.6691117 -56.791916 0.20205304 -8.28884 -31.106596 -25.10061 -29.932785 -21.820192 -0.51203686 10.686147 49.401783 -13.887589 -25.175953 -2.164986 -2.647797 8.269101 16.672543 43.003677 14.821066 -3.7413757 26.489971 2.0896804 -1.4964466 2.6761012 -1.5265508 -4.704083 -21.977884 -29.940365 9.560765 1.5717961 11.456333 -4.6417737 30.861605 31.23057 -12.395707 32.35101 27.366695 33.12877 -11.980818 -10.593126 2.3426335 -11.022886 -23.979382 18.811808 -25.662107 10.155655 38.59876 -17.84219 10.925349 14.240522 -7.9072614 24.8264 -4.9681892 14.275192 17.810581 -46.224674 12.991367 -8.909174 -0.8757558 -37.67947 19.32777 11.4976845 -7.6028643 -27.827402 -8.099478 -12.88983 13.8162365 8.852645 -3.8489892 17.198618 -0.029807955 30.753616 -10.972297 -6.4489226 9.4093075 26.683887 8.245054 -6.136884 -2.6244845 28.915865 -0.5303846 14.234846 -6.3393874 23.052475 2.1831033 -34.63668 -14.156158 -7.783917 12.278371 -4.1480155 -4.463996 18.494194 23.922743 -21.140371 8.790596 -29.55318 -4.6059656 9.365667 -17.751389 -17.914183 13.670804 25.830383 37.941532 34.51386 8.431172 2.1864307 8.147197 14.133079 -59.398914 44.541973 36.06141 -15.866927 35.55205 18.99332 1.1425557 -40.849537 35.388138 48.58425 -4.6578403 5.661486 6.94773 68.42893 37.839466 -24.323729 -1.6140946 -2.6494918 25.877121 42.356438 -71.892914 -12.644275 33.316196 -51.691982 8.846343 -2.2905767 3.882629 -54.521248 20.909918 9.404334 2.4445863 36.87756 47.741707 64.50993 -22.296625 -56.83321 10.195892 -23.97375 -24.29414 15.973342 -8.106773 36.118885 34.216522 -33.47715 7.7546344 21.815643 40.64468 8.042614 6.3179135 -20.360168 -11.055894 52.690052 37.9034 -15.856538 -19.039442 -9.712099 2.5369122 -29.835714 -0.93234026 27.015312 6.996147 -7.577083 -5.787675 5.8278728 4.9978533 10.425439 42.57181 15.575468 -6.6561193 3.2248611 13.155395 22.305342 2.1379879 3.669291 13.68 -9.162221 -3.1069403 21.637486 29.708464 5.2216883 -5.581624 5.2225065 -9.8020735 9.293225 13.349797 -12.538498 6.513506 -5.6940885 -25.569767 4.469526 3.1840012 2.7824645 -0.40309623 33.36468 -9.798244 -5.9315505 23.69157 -20.906986 23.139698 -40.305782 4.734609 -21.530035 12.851883 1.2554313 13.622611 3.2637463 12.1936455 -12.693986 -16.40496 7.24553 4.4040527 24.217787 -16.834097 -27.417517 -28.1809 -3.9055765 10.968436 2.167901 -16.718815 7.7775598 9.925223 -1.4166842 -8.784088 -10.817877 21.523733 14.047251 2.16951 -0.82641804 8.217306 9.164542 0.51628983 14.062 -34.25302 -14.663005 -3.1360698 -9.584073 -34.41793 -9.17584 -3.5881288 8.577227 12.553639 18.475346 13.573523 23.28865 -13.389515 -11.1414175 -3.2462635 15.6879835 2.8005178 20.279722 36.865513 -6.674094 -11.937364 18.993816 7.729013 -23.65094 20.273527 -17.206758 -4.8878765 28.071817 -16.262201 -6.2306347 -9.252674 38.79448 19.651264 29.876495 -1.512613 31.836296 0.96010584 4.1467633 -32.824387 -2.3078194 11.20043 17.53777 13.087415	6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate is a polyprenyl phospho oligosaccharide where 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units. It is a conjugate acid of a 6-O-(1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate(3-).
164974	-0.84095186 3.439248 -0.7339436 -2.30546 1.6761061 -4.2888126 -4.902877 3.4272919 -3.3685696 1.1889994 3.6743875 -6.065552 1.806577 5.8189735 1.8909816 -2.801321 1.3007913 2.698619 -7.335627 2.2069967 -4.709175 -1.6469967 0.5850625 -6.777119 -0.18843976 1.3057872 -1.1051843 5.440502 -3.564062 -3.5698166 -1.5994946 -2.267956 2.0451045 3.036537 1.7974329 4.2015452 0.059044793 5.4667583 -0.5360544 2.171253 -0.75846773 -2.1027386 0.34237033 -3.4062166 -3.482124 -1.1429175 3.8668644 -0.83692807 0.49627146 2.9179065 5.1772337 1.0632663 2.6600666 3.959268 -1.0199856 -3.7109814 -0.84272844 -4.9159527 -3.0416858 -0.82206565 -2.236647 -2.402865 -0.16978954 4.5722303 1.2525342 1.9383912 -2.3574486 0.6314546 0.38397092 0.4522917 0.14632553 0.42758554 -2.3313203 0.9510897 -1.366057 -0.75050855 -2.1703818 5.2571435 3.5371797 5.096047 -0.10719201 -2.3508506 2.0323157 2.8410716 -1.4665825 -0.11463702 2.9496531 -0.6039498 6.0848517 -3.1105154 -0.24689952 -0.43282002 1.4527769 -0.6151709 0.7677863 0.558029 -0.13844424 0.18259385 -1.9898132 2.0387259 -1.0889739 -0.2656241 -4.3559284 -1.325725 0.18722992 1.7414341 3.0570817 -2.5315096 1.2293442 3.3159895 -2.1681798 -1.6019471 -4.9147677 -1.5454121 4.6923037 -2.5735707 3.1878004 1.1024863 3.4942107 6.2769303 4.795565 0.40389907 -6.5231442 -1.770315 6.040943 -7.4010444 4.3141847 5.2800674 1.7148752 2.7459989 7.4624686 -2.2180204 -5.6332045 1.9102254 7.2177515 1.9463 0.208864 -2.2103584 4.347721 4.7809763 -3.836743 -0.5759151 0.21455522 4.610778 8.594253 -6.107195 -1.2632904 3.1085918 -5.792643 1.9263344 5.7588587 -1.536624 -11.155329 1.1909531 -3.278377 0.35595784 4.0991735 2.3326063 4.3319387 -5.4811654 -2.5809727 1.7947007 -4.196382 -5.0199466 6.109562 -2.4258518 5.688915 4.4006934 -2.5523345 0.18786289 -0.16113761 2.2374117 2.9349866 -0.86115944 1.3327389 -2.2581234 6.092943 0.81840646 -5.587158 -3.4957952 5.1992307 -0.3463939 -3.752746 -0.8655793 5.7685137 -0.52371705 -5.1556253 2.7576087 1.0666711 1.8897941 6.167371 3.1278653 -1.5859492 -1.7622206 -3.7618337 0.07622951 2.3391628 1.1248543 0.12840176 -1.0196836 -1.2519463 -6.5780506 2.092229 1.8954713 -0.22210859 -0.1961444 0.89567345 -1.3551065 3.8374128 1.9776422 -1.7802072 4.825281 3.1054695 -1.2146087 3.8260314 0.7256228 -3.275201 1.8820996 0.5655232 -2.9561534 -0.5905519 -4.3734627 -4.996226 -1.2387614 -9.510791 0.3646466 2.2712784 -3.1411912 -0.69138837 -1.6213776 0.5061738 4.824927 0.5648741 -2.857481 -1.2304903 -0.040883534 3.2399998 0.5663084 0.57525563 0.718065 0.8471025 -4.9029193 -1.4684731 -0.8832587 0.92226595 -1.2217733 3.8150682 -0.08161349 -3.194531 3.6650233 3.7241118 2.8131282 1.4780194 0.29107982 -2.614776 -0.5474906 4.3072324 -5.447545 -1.2313004 -5.196573 0.5110405 -2.9019525 -5.0911202 1.0799333 -2.897497 0.3263322 -1.0833874 -2.203215 2.9823556 1.8514698 0.60584307 -2.3989277 0.8707471 5.784391 5.1969585 0.29970062 1.5426061 1.8679998 2.030632 -3.236309 -5.279144 -5.39494 -4.375174 3.0718381 4.764073 -0.7335109 2.8371787 -0.7566567 5.160101 0.68668056 2.9983459 2.223559 5.7878594 -2.371671 2.4964786 -3.1683738 1.8125521 -0.33761984 1.5805092 3.8823469	2-heptyl-4-quinolone is a quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2. It has a role as an antibacterial agent, an iron chelator, a signalling molecule and a metabolite. It is a tautomer of a 2-heptyl-4-hydroxyquinoline.
53262325	7.8657174 19.263477 5.7940283 -7.4970856 4.5779505 -23.18384 -4.4260454 15.114196 5.914996 14.365051 16.135572 -12.035554 -1.311832 8.171455 5.7686095 -10.175096 6.459507 -2.4779274 -28.997475 11.938793 -20.616634 -18.029255 -19.910387 -15.37908 -17.321507 5.4958525 4.678047 17.097322 -7.4762053 -14.493502 -1.6353364 -1.7720959 1.9686658 14.608217 18.443357 7.2105327 3.8922133 17.166992 0.32705593 4.584622 -12.787197 1.2336884 -2.763754 -7.091111 -15.012886 0.9681306 8.198702 -1.0725036 -4.13863 6.492746 22.323112 -2.9210055 13.157292 9.936196 18.862072 -4.06736 2.914029 -1.6200566 -8.954253 -11.185168 6.0338387 -9.904315 8.258828 12.35232 -4.1712666 0.5793165 7.955986 0.8791024 5.7380404 2.214074 1.1598302 8.763592 -19.853891 6.236561 -2.120922 1.5514455 -20.206419 5.7718153 6.158549 5.751801 -8.996164 -10.7262535 -2.0721023 6.878813 3.0328681 -2.8653846 12.262248 8.148496 14.341101 -7.0126925 -4.8245106 -0.3170018 5.234943 4.8680344 -8.68077 0.42924163 15.892063 -2.8209586 4.7784853 2.078059 10.001246 7.3712873 -10.680737 -1.7683616 -2.4007518 -4.148492 -0.54881495 -3.1288106 7.405333 21.04934 -17.463943 -5.9095335 -11.167895 -1.4686625 14.607643 -0.5300732 -2.5567966 -0.88917834 13.622082 11.843928 17.261635 -3.3949308 -23.18517 -1.0077771 10.737401 -21.706877 27.534363 14.592059 -1.7826674 19.476318 11.21482 0.67359775 -18.302017 18.48737 23.495375 2.1980417 7.261011 -0.18724531 26.201628 15.094271 -0.91074085 -6.9320645 3.446874 16.784044 25.814402 -22.02001 -3.3035917 24.72013 -21.580982 3.2008796 13.093966 1.6689061 -21.977474 1.6462762 -2.6940722 3.572004 16.904598 19.962484 20.927162 -10.52627 -12.876001 3.1157384 -19.254766 -11.325336 6.6422086 -12.4208555 25.88686 11.259919 -18.602283 -1.3818425 6.0105124 10.96406 10.574798 -6.900271 1.6643467 -7.7311897 22.384678 10.46329 3.0892034 -4.6785045 2.4350379 -0.41105402 -6.5731 -3.1311939 11.102748 -0.5059783 -4.645606 -2.908606 3.3305936 -1.4220445 14.84268 12.02604 3.1697826 -3.3345482 -7.9286785 3.9301865 3.6631813 -4.2448645 -3.0659356 -1.4925094 -9.512726 -10.988562 11.038294 17.912703 1.0723457 4.116867 3.773895 -2.8008826 13.837594 13.997286 2.6520934 3.0719643 -1.3877399 4.094489 -0.46196803 10.904225 -3.9670155 6.8390646 13.120802 1.0586759 -1.8200163 -7.0829253 -8.960263 7.3508306 -15.857633 -10.109247 -3.1408708 0.71048903 0.69252455 -1.9917578 -2.1797967 13.031164 -5.044269 -7.260305 2.5755317 2.6824946 16.694044 -5.4383736 -1.6360832 -5.24737 8.567005 1.1334516 -1.1200831 -8.231735 11.5051155 -1.6822243 2.9212346 -5.5159283 -2.9589357 -1.6136366 12.880212 8.096897 5.969477 -0.57695925 -2.4917133 8.707558 4.2689695 -18.951311 -3.173191 -3.3419986 -1.6362165 -7.799081 -2.6749616 -4.1886168 5.1583333 -3.4763122 5.5873547 5.2839913 9.169127 -6.2891135 -1.0149226 7.0951567 14.514979 -0.12551345 21.74547 1.9104764 -0.18537359 -12.163611 -0.03956893 3.8369315 1.3115473 -7.1691613 -9.615174 0.31231147 11.893987 -10.29153 -1.108141 -7.5817356 7.2543435 -5.1657643 17.465612 0.2653559 14.74014 -5.839776 3.0296793 -16.77196 -3.6217415 9.248481 5.9897637 7.449376	Methacrylyl-CoA(4-) is tetraanion of methacrylyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a methacrylyl-CoA.
86289498	0.8265401 4.172809 1.911585 -2.953854 -3.9241817 -7.1283693 -0.6621912 2.1357388 -1.5196962 2.0465703 2.9821088 -4.1249995 -0.1717405 -1.7480931 -1.6517344 -2.0053904 -1.7310803 -0.3482058 -4.9432664 2.3605142 -5.169086 -6.310015 -2.150925 -4.580848 -2.4821088 2.0235624 2.9388282 2.9630325 -1.9163624 -4.916703 -2.0588095 -4.896845 -0.52955085 2.604812 2.5171583 3.0244853 -1.0164121 3.37462 -0.87109923 7.201687 -3.5632155 -0.07868138 0.18172401 0.009485524 -3.021358 2.0109062 0.23678356 1.1070346 -3.3415885 2.2470813 6.0181837 1.2481116 1.6715965 2.8616824 3.9189212 0.53632915 2.2536764 0.28725323 -0.9550019 -0.2930817 0.90229523 -2.6711771 1.4622923 1.5739198 -2.3659675 1.8190293 3.6521695 0.6783667 0.49202743 0.021710172 2.700386 4.0550175 -4.3110347 -0.7210388 -3.4104846 -1.6419117 -3.4455528 -1.1192573 -0.15146324 2.2055671 -3.870285 -5.192881 -1.0661781 1.0388054 2.5407798 -3.819356 0.01801937 4.029118 1.3052719 1.4599802 -0.52345985 -0.40800577 -0.75650007 2.9792633 -1.2354658 3.0925052 1.7222272 -1.2383987 -3.4351008 -0.91029143 3.1295614 -0.9355321 -3.2119513 -4.13146 -1.3984437 -3.0059097 -3.0958376 0.38108376 -0.15394162 2.2803516 -1.1051463 -2.674932 -3.1708894 0.8106694 3.0632584 -0.286065 1.0176117 1.339827 2.403565 1.8932868 2.2113724 -1.0394948 -3.355327 -1.8528572 -0.120415 -1.8054719 4.597087 6.1948843 -0.94993323 0.48347312 3.6770365 0.9721656 -4.360803 2.2449777 3.6011832 -0.04924415 -0.23082605 -0.8550861 7.484672 -0.60867256 -0.6460592 -0.9261165 -0.92142206 4.4197145 5.9290814 -5.624297 0.43110198 2.3199584 1.2879387 0.69002765 -0.07847358 0.6530615 -4.8124 -1.3057286 1.7953798 1.3215508 5.4034276 1.8603165 3.203841 -0.36797252 -5.5482373 1.8458228 -0.15241663 -3.7810237 0.7679946 -4.3294272 5.57466 1.2430037 -2.8883471 2.0991106 -0.5939082 3.7479947 1.9982461 -0.122606024 -0.38781834 0.0769604 5.339159 5.39545 -0.8369075 -6.0817966 2.4638186 -1.1586082 -4.8269243 1.6095352 0.73507583 -1.0676105 -3.2753942 1.3739947 2.691246 2.4514866 4.228096 5.518673 1.8583556 -0.95353913 -2.3507342 1.8196429 2.7943478 1.5994337 -0.48955432 -2.1577208 -4.1166296 0.08359663 1.9904556 3.1244006 0.8087625 -1.325535 2.0398576 1.1501793 3.536566 2.680738 2.03233 -0.9303552 0.411404 1.0940545 2.4256203 0.4370224 -4.3369985 -1.869439 2.880475 -0.1321535 0.30294785 2.3969762 -2.0702586 2.5665007 -6.006856 -0.1457685 -0.45857722 1.9337873 -3.4853384 2.0842535 1.0245348 3.1150072 -2.8812513 -0.9875072 2.8682177 -1.9108561 2.6681411 -1.797501 -1.8556854 -1.1447891 2.0815241 0.10531579 -0.6203203 -1.3722469 3.912776 -2.2691376 -1.4205133 1.3602816 -2.1078656 0.5415325 4.661579 2.605143 -1.4782664 3.2373567 -1.6627753 -0.07896997 3.1363847 -2.4313407 0.9710836 -0.07876101 1.9967445 -4.252796 0.5080699 -1.5750157 -0.9078924 2.091754 1.1929817 0.48389345 3.7985482 -3.4145198 0.23751286 1.270032 1.4083204 3.7028515 4.569356 1.4707441 0.7328132 -2.9014986 -2.247145 -0.6617491 -1.9094731 0.8217295 -0.5732829 -0.65572315 3.8638525 -0.51116645 0.21806642 0.5945601 1.915929 -0.003658466 6.614543 -0.06359349 3.4757762 -4.3696 -0.967863 -4.3680773 -1.5901895 0.1655809 4.6118913 1.8737965	3-deoxy-D-threo-hex-2-ulosarate(2-) is a hexaric acid anion obtained by deprotonation of the two carboxy groups of 3-deoxy-D-threo-hex-2-ulosaric acid; major species at pH 7.3. It is a conjugate base of a 3-deoxy-D-threo-hex-2-ulosaric acid.
6437066	5.8063254 8.785276 -1.566725 -4.825579 -7.992621 -12.779932 -10.946268 -1.6037204 3.5759244 9.938199 11.171449 -6.24705 0.17876446 10.900498 3.908822 -2.4806533 16.364176 -2.8208718 -18.294106 6.1841626 0.014371499 -15.44773 -9.899654 -4.389329 -11.860796 -0.8202543 2.4551475 20.609407 -1.9504881 -9.077527 2.526559 -1.733955 -1.5033545 9.788281 15.009334 -0.37158775 -0.94556564 9.162463 -1.07319 -2.525076 -5.147602 9.219045 10.331252 -8.844091 -2.2262044 -11.611644 1.3825014 -1.9889791 0.2585668 11.211328 12.510285 -9.009776 9.364767 2.5450537 7.9140058 7.090687 -7.89467 2.0095782 -6.066043 -0.88025886 6.790882 -8.594177 -6.52026 20.154629 -5.807995 -1.0835503 7.5178313 6.537519 8.424754 -3.4126914 -5.6363654 6.0085096 -13.094153 1.6971399 2.1325932 -3.7518847 -16.507402 16.854607 5.7637453 10.433275 -5.2143245 -3.4747841 0.21889468 9.809642 1.0923746 -6.546927 2.6948156 -6.812858 16.225704 -5.868562 -0.05252821 -0.9247106 -0.31457528 4.817219 -5.6070213 3.0439317 6.992852 4.5392933 -2.0876803 -8.307697 4.793477 -16.140877 -12.701072 -2.8466992 9.27795 8.232554 -2.8547504 -17.656456 -1.3060787 9.326469 -5.9297214 3.15419 -4.6326194 -5.6560335 12.963005 -8.515668 -0.3775791 0.85484326 7.903879 10.531137 5.1726623 1.7679601 -2.865182 -4.45053 12.619366 -23.452055 18.938595 4.158898 -3.465929 12.275576 3.9688125 1.5411174 -13.582539 13.621545 16.2375 5.2338924 3.3602333 2.7429504 14.191515 16.526884 -5.2082396 -2.3333688 -3.5877368 4.613704 11.906136 -14.989661 -6.6631093 9.755604 -12.830464 -1.7073042 -0.66358715 0.5722708 -16.38344 3.619738 5.6498127 -1.3125751 8.909912 9.6081505 13.934129 -12.549848 -16.120098 4.462289 -3.2330275 -8.129038 -5.981463 0.95062757 21.614216 13.851986 -18.953606 -4.287616 4.3921366 12.251575 3.3095367 6.0308976 -6.492 -5.5419436 5.823117 14.796766 -2.3062534 2.0210533 -2.8841436 3.17661 -15.850273 -3.16956 1.5418378 -2.9945786 -11.061537 1.6816211 4.078242 1.4879959 7.9842534 4.387621 3.3576539 -2.7608743 5.2074547 -0.981112 15.066791 -1.2170517 2.8879557 6.947391 -1.632068 -1.4641821 4.4808717 16.001135 3.1800451 1.398127 8.062763 1.1632081 7.024462 9.069952 0.38032395 -2.5312595 -4.6002717 -13.912233 1.4938686 5.878162 1.1614168 -1.4175099 4.2382374 2.152496 4.894124 -7.825518 -8.046988 4.3541193 -7.3137145 -6.4419904 -0.40109012 2.4000669 2.4079695 5.9779067 7.663551 7.1546884 2.5987773 -3.3757477 0.13143265 4.5940447 3.6213543 -1.373632 -8.660976 -10.280238 -3.2398443 1.9426851 -8.94775 1.1308473 -3.7554252 -5.5186076 -1.0606471 2.7429345 -7.4694037 -6.765105 3.9290566 4.5810547 -6.4969125 -3.3038173 1.642259 9.277414 3.1908522 -8.844614 -0.062320527 -0.14259331 -7.7929792 -3.2484186 -3.1880555 -0.66517574 -6.4283137 -2.2567148 -2.0398564 1.6867577 5.1728745 -0.3752147 -0.9338944 -6.7822247 3.2348359 10.955309 10.188249 -0.4215708 0.03182943 2.8254824 -0.77962434 -0.56812125 -18.17471 -3.131113 -4.3810053 6.2111144 2.116484 -8.385779 -6.442391 -3.947109 13.986233 2.4646626 7.9525867 -0.9627086 19.41938 2.8241627 -3.2042804 -19.180687 4.517187 -3.113095 1.0425651 12.290939	Salannin is a limonoid with insecticidal activity isolated from Azadirachta indica. It has a role as an insect growth regulator, an antifeedant and a plant metabolite. It is an acetate ester, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a tiglic acid.
101124564	8.630657 2.417223 0.19008186 -2.6482627 -8.008933 -0.65077937 -2.941907 -1.9899457 3.0944345 11.954535 12.049389 -6.941406 -4.207098 14.976198 4.0511856 0.64191806 21.549925 -3.32571 -11.1326275 4.367635 -4.9898643 -14.493076 -8.300579 1.0471956 -11.5691185 2.711571 -0.30459693 20.533468 -0.99489796 -7.835787 4.1756783 4.9445195 -2.4326825 9.158965 14.506844 -0.692866 0.21064451 5.117801 -7.8593535 -0.29689926 -7.736521 5.600921 18.26986 -5.3362646 -2.7592099 -1.0593698 3.632377 -1.8790114 -1.9815251 5.8700037 6.797515 -7.697789 7.7633324 -1.1780839 2.9044745 15.368228 -0.8184583 11.025591 -2.175294 -1.5243196 11.776282 -10.188294 -2.1733878 18.724533 -4.979485 -6.706673 4.7068233 4.5770707 4.4436927 -5.8430977 -10.596237 1.1078769 -11.611606 -0.34510106 7.681791 -4.8081007 0.7513287 11.965864 5.89278 4.0716343 -4.439402 0.6588323 -0.7389971 10.947799 3.7473242 -7.5347614 5.8425364 -7.9316645 13.502214 -3.9924064 6.3687305 -2.7155762 -5.0737896 3.5134745 -1.420969 9.255224 -0.4667521 7.4823856 -4.607049 -3.5741532 2.6444654 -12.847776 -5.92707 3.654028 7.6546507 8.41377 -11.499211 -9.822363 -4.6934557 13.545316 -12.388494 6.615636 4.100495 -3.3715518 8.114434 -8.119946 -0.42504466 -2.402505 7.322493 10.741337 2.1051955 6.522829 -2.3006732 -2.6241705 10.6282 -14.731011 11.544363 3.7588317 -4.9298997 12.378923 0.8995927 0.036251083 -13.507624 3.1236405 9.13247 4.6133366 5.6266747 5.56645 12.358439 9.225738 -10.552439 -1.0735402 1.8910042 6.4195857 1.4575604 -9.677881 -10.138518 8.32748 -6.7486734 -0.43776643 -8.721268 -3.2264657 -8.920952 5.9962597 7.485499 -2.9629805 3.4477386 5.716754 10.396445 -6.0734506 -4.897658 3.6486325 -8.567184 -4.2329774 -18.085485 1.9872785 12.035047 5.134375 -7.903341 -6.7849436 2.8367844 9.252172 -0.39513844 1.1835904 -4.3953233 -5.88014 -2.6943805 11.060073 -2.8391085 3.6924148 -4.8393803 5.058593 -7.9329467 1.2292334 6.003988 -0.7684341 -6.054492 2.0047448 2.6481326 2.1730285 8.505883 5.8731103 6.0883408 -9.340582 9.419665 3.2922897 7.1244044 -4.0814314 2.9000673 5.806424 5.5134807 5.0925083 6.6542106 10.073251 2.7735577 6.624484 5.9744997 -0.49085307 3.243737 6.8744025 2.0717297 -1.4203732 -9.147513 -8.509534 4.0009737 3.2712674 1.6669922 -3.4063706 0.64840114 4.873625 8.428409 -7.927933 -5.6092944 -1.676734 0.089765266 -12.174591 -4.6216764 3.1966035 1.8362895 9.894889 -2.3540974 0.54551315 5.102998 -3.0787978 2.0530798 3.9806762 4.373533 0.2166518 -3.0486085 -14.463558 -6.0763445 2.3042426 -5.385855 2.1188653 -8.743924 -0.46125856 -1.8192446 8.7858515 -5.626544 -6.8207417 2.0316849 3.2088597 -1.883244 3.5489664 -0.7091547 11.896781 6.3432903 -5.655616 2.605522 1.3189622 -11.580282 6.077706 -8.617258 -1.8248142 -6.0615835 -6.59487 3.4482293 -2.3025222 8.678089 -2.4196515 0.22957818 -4.500206 -5.1105237 10.815762 9.209694 -3.0890403 -5.597268 2.202125 -4.32597 -8.190256 -15.290508 -4.360155 -1.8685837 0.4973778 -1.9136037 -8.42903 -17.00281 -1.432433 14.569535 7.021825 7.2967844 -3.7607331 18.7254 3.0943346 -7.6610622 -17.51553 1.2711807 -1.5258414 1.8632784 7.262842	2beta-methylhopan-22-ol is a hopanoid that consists of hopan-22-ol carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a hopanoid, a tertiary alcohol and a pentacyclic triterpenoid. It derives from a hopan-22-ol.
467786	0.72343385 4.1975665 -4.089279 -2.9428189 -6.7439747 -1.9927797 -4.760435 -1.2515743 1.0906255 3.2998154 7.742304 -9.423564 -0.5159836 14.279408 3.2260165 -1.3530937 7.670653 -0.2775864 -10.820056 3.7629607 -1.971472 -8.591541 -3.5320568 -0.4339788 -4.864848 -0.46677616 -1.2286011 12.228673 -1.6233048 -6.721854 1.9387951 -0.559441 -1.6913953 5.982494 8.13982 4.349766 -1.6479127 1.6293144 -2.211349 -0.5983568 -1.2724155 2.1931422 5.9974627 -7.8911967 -0.1634529 -3.234278 3.6188698 -3.654993 0.20798092 4.098657 7.574177 -3.754434 2.0845056 3.3086786 -0.7342383 5.4936094 -1.0298449 0.79958904 -1.9088672 -1.3431416 1.3841897 -4.424762 -4.9222145 8.84897 -3.0519173 -1.4803892 3.6119955 7.914029 -1.9237366 1.0935911 -0.95269215 1.060046 -5.811553 -2.6121593 1.1501808 -4.7339406 -3.3249369 11.574282 6.992901 9.738179 -2.5504315 -2.248778 -0.33636189 6.7053695 1.6370925 -2.8065078 0.92408717 -6.1016026 12.255007 -5.2838984 -0.66510475 -2.9630268 -1.3384954 1.1881977 -0.18154119 7.8434606 2.004427 4.0464077 -3.8482618 -0.34940672 0.3082431 -11.132551 -7.24509 -0.14287522 4.8361425 2.2642732 -2.6209533 -6.5079494 -2.4487383 4.0089765 -5.8627424 -0.2561388 -3.5005255 -3.515929 6.393955 -2.2060776 1.0919589 -2.144582 3.1739671 7.798572 3.1559918 1.0461886 -3.9910064 -0.8622845 6.3874784 -8.944418 9.534711 1.5978122 -2.0783186 5.007115 4.509497 0.06933832 -9.425938 0.45703417 9.54548 4.0077257 1.8694621 2.4563942 7.421769 9.676447 -6.074537 -0.690765 -4.839174 2.2413793 3.9850545 -7.0056057 -7.235477 2.7879004 -3.5468872 -0.95290345 -0.27612185 -2.8999763 -13.269814 4.0199804 2.3483477 -2.5165312 4.173744 3.3286033 1.5452248 -6.4315476 -1.0464426 3.9768035 -4.079878 -2.8759396 -1.9741449 -0.7548423 8.261378 4.5611215 -3.9878335 -4.6865783 0.7038602 4.691851 1.4679737 -0.6756746 -3.1760006 -3.141733 0.6070142 4.5435386 -2.9901083 1.8527875 -0.8211091 1.1748431 -6.42892 -2.497919 2.0872848 -2.9196882 -7.839241 7.3720994 -0.0723808 0.807187 3.5582943 4.702616 2.9656172 -5.005919 0.80531603 -2.5856965 5.744698 -3.3281627 1.2571772 1.4903964 2.2928176 -2.7522514 2.9306111 7.049317 1.1608154 4.1667643 3.0323102 -3.2409816 4.591009 2.9154482 0.87241566 4.3055363 -1.559941 -1.1193112 2.8689175 0.0143548995 0.14252445 1.8397669 0.49571604 1.726214 3.2401378 -7.2609534 -2.7188506 -0.17708409 -4.2809076 -4.7968626 4.1407833 -1.2852938 1.374215 -0.43534604 2.2021546 6.292397 3.2225752 -6.179519 2.712321 0.6942277 0.37657943 -1.7846557 0.08549949 -7.9399214 -5.11966 -2.3487766 -5.2882986 1.2045192 -2.838494 -2.6685207 2.2973592 2.1099064 -2.930357 -4.089193 2.3551867 2.7352896 0.8972613 -0.30684146 0.018793128 2.6276617 3.491934 -2.6419032 3.3441272 -1.6123497 -4.9379263 -2.9302666 -6.8247604 2.6993356 -3.8209498 0.26606983 3.3004797 1.1500802 1.9638115 0.117592886 2.757606 -3.1431267 -2.1232007 10.086506 6.2851167 -1.3145342 2.9751673 5.2124066 0.99139297 -5.3012304 -12.261555 -3.8993278 -4.321727 5.0526967 5.1500616 -4.127058 -5.1197214 1.3527219 8.287968 3.0760264 2.1295686 1.5675399 10.587035 -0.3091603 -2.7705636 -10.258344 2.0015607 -0.97021866 0.27123958 7.5072107	12-methyl-5-dehydrohorminone is an abietane diterpenoid that is 5-dehydrohorminone in which the hydroxy group at position 12 is replaced by a methoxy group. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an abietane diterpenoid, an enol ether, a secondary alcohol and a member of p-quinones. It derives from a horminone.
161616	8.9909115 4.365136 -1.1395044 -4.106698 -7.422538 -5.1711626 -5.4596744 -2.256208 4.565416 10.811164 13.304824 -9.091051 -3.0856876 14.99029 5.147138 -0.65411806 19.128246 -4.0195794 -10.275758 6.6521244 -2.840791 -17.007797 -11.412368 2.0777864 -10.991609 2.472482 -0.9000869 19.129112 -0.96191293 -10.287387 3.5346525 2.673427 -3.4253225 8.159209 14.215985 0.34242386 -2.0892498 7.2787056 -4.524287 0.17985708 -8.549039 9.049064 21.806717 -5.910243 -3.0668254 -1.9878051 1.1673511 -0.31315437 -4.146099 5.6607175 9.144271 -9.436402 5.637344 1.3844633 3.1299987 13.72714 -1.724127 11.872484 -2.1012933 -0.5048087 11.857741 -10.18781 -5.0315995 19.053173 -8.496606 -3.0196373 3.8961747 3.630644 3.5567842 -4.3050756 -8.262928 0.48832488 -11.800533 -3.0518754 6.3590426 -6.119252 -0.7794026 14.948143 5.324796 8.114657 -5.3293924 -2.9109917 -1.6439205 12.348451 4.538697 -7.645933 2.4357104 -7.503225 14.698416 -3.757906 6.045505 -1.8246561 -6.659252 5.2857413 -0.88013726 7.982464 0.3096151 5.081815 -9.583801 -4.9954653 1.5014119 -16.082428 -7.4869123 2.5148964 5.145271 8.601755 -10.013226 -16.700825 -5.5804253 13.395113 -10.692477 8.81738 2.8428018 -1.9008377 10.478862 -7.364621 1.0017668 -1.8140638 7.753571 12.422278 3.141817 6.644491 -3.3821664 -3.8614316 13.96597 -16.37559 13.440189 4.4748983 -3.390865 11.536061 1.215862 2.441859 -14.864164 4.1738014 12.339482 7.6040673 3.9398022 4.727377 16.540083 11.410504 -8.804272 0.36838776 1.4036784 6.5968156 2.5269713 -12.764537 -10.917942 7.1396775 -4.2376122 -1.1413839 -9.443283 -2.3721368 -9.067 3.5908294 9.197431 -1.2779204 5.7790227 7.333283 12.205435 -6.3382993 -7.6421123 3.4330509 -7.390571 -4.4112706 -17.113525 1.3269268 13.961691 4.4820256 -11.095059 -5.518006 4.87852 9.866989 0.54293305 3.3800159 -4.6127877 -4.1346283 -1.4039967 10.732194 -4.133969 2.2570884 -6.305592 6.5273385 -12.118181 -0.13919026 6.377643 0.5504395 -10.688431 3.0829067 2.2754242 1.7939185 12.481725 6.714425 6.8836074 -9.893094 7.395953 -0.18216038 11.89168 -2.5519428 3.0291214 4.091928 2.0964923 4.1549034 6.769538 12.771998 3.733961 6.5296993 10.336849 0.2491433 5.615852 8.914484 -0.026293531 -2.1466205 -9.241283 -10.077157 6.0191116 2.4960072 0.20636244 -5.6527276 3.2158089 6.184286 8.284308 -5.16023 -9.787983 -0.8992704 -0.3160243 -12.100885 -3.5358276 5.836858 2.968324 11.578714 -0.9944608 3.0002985 4.406702 -7.515177 3.3127663 5.582867 5.305601 -0.95546395 -5.3713746 -15.744754 -6.500813 2.505841 -7.4958158 3.493453 -10.294408 -4.615547 -1.1387829 9.580142 -6.969109 -7.632557 1.7703625 2.5472515 -3.8840818 -0.5507623 0.46801406 12.308586 6.5668683 -5.5771375 4.956863 -1.3109941 -12.163846 1.930527 -8.986102 -0.7862885 -6.5331635 -7.2118816 3.044392 -0.26535925 8.27251 -5.420324 0.5987174 -2.2820663 -3.8093987 17.1058 8.384112 -1.6532949 -4.499704 2.4087107 -3.565123 -8.576204 -15.504889 -4.306881 0.46497136 0.89535487 -1.223087 -7.4180493 -14.093843 0.22245272 13.101806 5.5120187 10.275432 -2.7245963 18.419657 5.446484 -7.0439396 -18.85867 1.1325272 -4.806183 3.2730834 9.798755	Acetyl aleuritolic acid is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, an acetate ester and a monocarboxylic acid. It derives from a friedelin.
11535143	3.4730244 10.486888 4.527308 -14.20392 3.9394448 -19.07342 -3.5346508 10.350272 -5.607853 6.4331303 8.755398 -18.468536 -2.55056 -4.6990085 -2.5719562 -7.6129427 -3.2112534 5.6537967 -24.912453 3.2994924 -14.816508 -13.817769 -3.4823654 -26.84715 -8.304785 15.991288 3.1093028 14.774483 -10.319406 -11.521184 2.9242313 -8.76762 -0.2368676 15.134308 17.821548 12.429439 -11.366481 27.967121 -4.211493 15.472998 -9.720152 -15.3333435 -2.2809548 -3.1488883 -19.0486 -0.6870352 -5.5535817 8.695021 -2.4023526 21.288883 15.429123 6.9485803 12.996001 10.425731 15.863869 -11.344332 3.6622424 2.4315877 0.4783575 -5.8063407 -2.54946 -23.533066 5.420024 24.579956 7.4926147 2.022732 1.2019911 -0.93204707 3.3826904 -5.4403853 -0.22669098 -0.9532341 -12.298649 12.20752 -4.8699393 -1.9625304 -8.359679 13.721041 1.8957558 5.0650954 -17.854277 -7.9577513 -0.23477568 14.661367 7.488031 -4.2325044 10.381376 8.269465 24.904442 -10.542704 4.325305 9.614966 7.895556 -0.44502756 2.0562377 -2.1554778 4.5974708 1.0043149 8.130474 13.41392 13.704415 8.75699 -14.24809 -2.8182402 -10.087201 9.613947 -0.022291198 5.874847 5.6569943 17.977087 -12.233749 10.387294 -12.519374 -3.4242468 9.006529 -7.476795 -4.3523536 10.946587 16.062193 20.682894 24.055809 9.355986 -19.07565 -3.6721404 8.9701395 -32.10218 19.216791 23.872555 -3.9676647 12.941592 21.334171 -9.363381 -12.125859 14.141684 21.787582 -3.576672 9.117166 3.7103336 31.202784 1.4431603 -15.574558 0.7961844 3.4330366 11.239606 29.317741 -30.989998 -12.106417 24.545883 -18.86227 3.6139426 9.893827 0.7148179 -14.296927 7.5217943 -9.241484 9.082334 18.818941 21.458805 32.488335 -2.8683827 -24.903614 4.105771 -13.187721 -14.561158 15.799647 1.3859341 24.426437 18.180546 -11.913504 12.714512 9.426355 22.007101 0.5091123 -0.3862704 -6.149045 -1.3597893 31.47749 16.811834 -26.652122 -27.578897 -1.0933727 2.570491 -14.620635 4.148842 14.828721 7.38816 -1.9094329 -2.6850193 12.519614 17.058895 8.477714 24.838737 -4.6190825 0.15058428 -0.78604376 5.4810243 2.4254107 13.74619 9.820863 1.9390032 -12.4271345 -1.9389646 8.703021 11.98163 5.0575333 -14.946586 0.8873557 2.344844 1.1168044 4.8122582 -4.8084006 -3.3456461 6.338096 -17.005127 -1.1547518 3.7464833 -15.739394 -2.9532294 17.64369 -9.954172 -7.33714 9.382487 -9.341703 11.882839 -34.13965 -0.5035301 -13.506485 2.346112 -11.669104 16.951698 -0.3402412 5.0160317 -10.396374 -6.9710608 1.7400516 0.47424585 23.77232 1.6422391 -13.049991 0.3719883 -2.7536836 -7.348234 5.3333664 -4.760634 11.584075 6.7606673 4.7320085 -8.440691 -9.0253935 12.224793 12.993985 0.22179186 -4.672312 9.029115 4.334332 -1.9217186 11.685081 -19.788103 -13.649476 -4.480841 0.60714966 -12.243771 -0.43726447 -7.7876425 10.2886305 -1.6488867 5.2907043 -9.754713 18.866543 -7.403898 -8.6793585 -6.8627563 1.1975776 4.82233 9.274908 24.722885 -9.033414 -10.277357 15.098074 -4.581152 -9.264877 -3.6126077 -3.5780532 -3.2787127 21.379026 3.9902856 -0.32806075 -1.5455024 16.646591 11.416101 17.990433 1.1324899 19.111727 -3.1731818 6.180249 -20.778736 8.615438 -3.439157 12.505717 10.997415	Alpha-glucuronosylceramide is a glycosylceramide in which alpha-D-glucuronic acid is linked glycosidically to a 3-hydroxy-2-{[(2R)-2-hydroxynonadecanoyl]amino}icosyl moiety. Present in the cell walls of Sphingomonas bacteria.
5288382	-0.9228691 9.616108 -8.80693 -1.3903008 -7.517687 -10.0323305 -11.471386 -0.83080286 6.359107 8.076629 3.1907365 -8.257193 0.43255216 22.74939 6.4306455 -0.95286286 9.374007 -1.2152 -22.000294 11.454063 -4.0630503 -14.133706 -5.19762 -2.673033 -8.086123 -1.5602119 -2.7552288 16.040636 -2.2794855 -9.910463 1.4042182 -2.9849215 1.5141786 11.657518 12.708131 4.2736034 -3.9068103 6.9418693 -2.9871953 -1.4435464 -1.8161523 9.531833 4.801447 -8.33331 0.50238013 -11.564397 3.3175123 -4.7458363 1.2195308 10.561809 12.203422 -9.419154 8.507354 2.5312345 5.7012753 2.4999387 -3.9642684 -3.2188108 -6.284067 -1.5404303 3.2469444 -4.803548 -6.4867525 10.57264 -5.8825455 -1.6297959 3.4131794 13.420369 -0.08451474 -1.125788 0.88155735 5.8864636 -11.370271 -1.2431242 0.5769386 -6.810287 -12.717387 14.696695 8.596383 16.20223 -6.801994 -5.303784 3.618598 8.243117 2.25734 -6.062147 3.7338946 -7.008639 17.154034 -8.617263 -5.9342484 1.3901823 2.6450026 3.7022905 -4.06541 5.7111325 4.1780767 2.6015396 -1.4576799 -6.027721 0.9757571 -12.741996 -13.910069 -3.1206832 11.92983 1.7257282 2.669743 -13.882021 -3.5851772 5.539333 -6.821892 -2.4264424 -6.6045027 -2.3799207 12.586329 -3.670468 4.4397354 0.31372178 7.93104 4.232126 7.1146326 -1.9750962 -7.689933 -3.706274 9.453821 -18.408709 19.19561 2.5652137 -6.3310423 10.021125 10.742023 3.2380776 -13.049242 7.359283 18.48004 5.9151535 4.653684 4.5363235 8.921888 18.276743 -4.274582 -2.6259568 -10.127124 1.3403772 12.6845875 -7.069199 -5.913889 7.757618 -9.960963 1.2076739 5.335302 -2.1548204 -21.310524 4.412235 0.09247237 0.22586519 13.588995 5.383082 6.3905687 -9.518087 -11.622677 3.8139253 -7.664837 -1.9502211 5.592422 -5.9404726 17.12979 10.623486 -13.705637 -4.9121795 4.288846 8.48111 5.5349593 1.6458298 -0.008383125 -5.2995353 4.5081224 11.098471 0.33352953 3.4534035 0.9755291 2.2535803 -9.321072 -6.761109 2.7608669 -9.775417 -12.997828 7.3300724 3.1658587 1.3711478 6.9924173 5.1335278 2.893371 -0.38560936 -1.5682894 -0.41028756 6.6346235 -4.889337 1.7521074 4.1382055 -0.9069065 -9.893491 4.1202655 12.309259 2.5354676 5.071264 3.2320654 -4.985089 7.4598565 7.5723686 2.7052913 6.322352 0.2526569 -2.5603895 0.31677926 2.8975465 -2.011849 4.0269594 0.27710977 -6.41102 2.9933054 -11.395075 -2.831907 3.527007 -8.967863 -8.641994 1.2598481 -2.5602748 2.094439 -5.552934 6.419021 9.753686 5.8551836 -7.872942 0.9801187 2.5739105 5.295458 -2.3423848 -2.696562 -8.022009 -5.0447507 -4.317616 -6.1674676 1.0251073 -1.544839 -6.524798 4.03467 -1.3074282 -3.5781991 -9.372879 4.237556 3.8841405 -1.0884275 2.4405186 2.7028663 5.841682 4.9305634 -8.517744 2.4407167 -0.46196663 -7.988348 -4.155731 -11.207912 -0.25970203 -7.019786 -1.0823007 1.6698749 1.1301594 -0.43834484 3.8244238 1.7275592 -3.5606425 -0.17344648 6.8155637 7.191813 -5.9587145 5.3494077 2.8122227 4.1010313 -3.3406155 -14.158773 -6.55798 -5.5625587 8.7290945 7.2842875 -10.832275 -3.2605662 0.72414845 6.202819 1.2922895 -2.5290155 -2.630242 16.664272 -3.309575 -1.3957238 -14.414293 4.8029613 -3.1510642 -2.1084487 11.817246	Geldanamycin is an ansamycin consisting of a 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It shows antimicrobial activity against many Gram-positive and some Gram-negative bacteria. It has a role as an antiviral agent, an antineoplastic agent, an antimicrobial agent, a cysteine protease inhibitor and a Hsp90 inhibitor. It is an ansamycin, a carbamate ester, an organic heterobicyclic compound and a member of 1,4-benzoquinones.
5460041	6.7589865 5.924722 -2.0628095 -4.0197096 -4.7833567 -8.274728 -4.5907135 1.2054832 0.06749666 10.234707 7.2201505 -9.63282 -1.7151331 10.291363 1.0126399 1.0764786 9.320382 -3.2645538 -12.479997 6.3919077 -9.575334 -9.4513855 -9.272838 -3.4182568 -11.815924 3.997743 3.4653888 18.326338 -1.7340506 -7.0125194 1.5213311 1.8659992 -3.0999007 8.243283 15.2132225 1.48373 -2.8079507 5.221234 -6.802216 1.8199137 -6.3204427 -1.1270547 9.640284 -0.08681701 -4.5664706 -2.033084 3.5201933 -0.35939264 -1.9865683 8.026861 6.4891815 -3.9188576 6.913808 -2.048466 4.200425 4.5880027 0.06388734 7.1798987 -1.4036473 -1.346011 5.850888 -9.505685 -1.2919021 13.795105 -4.4973526 -1.5737439 3.888686 5.7451944 3.4959795 -7.4567194 -5.1130047 4.3639016 -8.01507 1.1050848 3.4162273 -5.605267 -4.974968 10.6232395 4.118637 5.4818144 -5.8181443 -1.6625901 -1.2127501 9.77426 2.7932928 -9.181546 6.6645627 -4.6184154 15.29201 -5.4544306 4.7481794 -1.2433127 -2.586769 1.8559123 -3.5376318 5.8902397 -1.1925337 1.2916116 -3.978989 -1.968402 2.8874207 -6.819258 -9.984746 0.037853807 5.8173304 5.4719577 -9.963127 -5.519694 -5.789106 9.356485 -11.306924 1.988199 4.2640343 -0.55919784 7.3795366 -7.4944386 -1.5140417 2.3628762 7.627286 9.850327 5.9613824 4.217763 -5.6344557 -2.0040445 6.5543914 -14.057355 12.446382 6.9920993 -7.3109555 6.7862372 6.744311 1.3040028 -11.142156 3.2816515 8.286111 0.07391563 6.6695485 3.6263719 10.874342 6.8161683 -7.528185 1.7437487 1.8413249 6.1071978 2.9958248 -6.39299 -7.812357 7.9664507 -6.5670347 -0.17233339 -2.7825541 -1.948307 -8.589174 3.0966654 5.6065817 -3.1432033 7.7119136 6.151671 9.010459 -3.102181 -9.948034 2.9341516 -6.966177 -5.627546 -11.150101 -2.3307655 10.560441 4.345077 -6.659534 -3.33074 -1.8905394 7.15434 0.71058214 2.3051054 -4.2567234 -3.9239504 3.3704913 11.239737 -5.2026424 -1.8392329 -2.7562928 6.6287365 -7.601458 0.87240165 6.1266637 1.1314187 -0.31126213 -2.8548732 4.7403297 5.438182 8.34928 10.1607895 4.7204003 -7.9336724 2.8565688 4.328421 6.5672264 2.0141203 4.036419 5.246535 4.1420126 2.6467342 7.429779 7.789567 6.221086 4.6446233 3.1190171 -0.59538335 3.5178797 6.0660114 0.9625212 -2.7618175 -6.707386 -7.0762343 -0.21117693 2.9400918 2.2772949 -4.104836 -0.061554097 -1.8093984 3.0581143 -5.705211 -4.4298368 1.7672886 -2.0360222 -7.0484476 -7.5758286 1.3608364 -2.0651126 9.012385 0.7021444 -1.330981 3.4830616 0.55251455 3.4680688 2.617937 6.2280574 -0.23074713 -1.4010974 -9.297361 -8.447919 -1.3436363 -2.195873 1.8682159 -3.5733635 1.6617767 -3.0787606 4.1314974 -3.983551 -4.7013855 4.7551885 0.8414486 -2.2738206 4.97654 0.70465195 7.3126984 6.0934477 -5.650123 -1.0759332 4.813445 -6.0136204 1.1973937 -4.653609 -0.22103098 -3.578519 -2.0504723 3.9248958 -2.9709063 7.5473213 -0.6707404 -2.7715597 -3.9981973 -4.5808268 4.2880845 10.203177 1.3491755 -0.07390095 -2.7236042 -0.12586245 -7.3171263 -9.500142 -3.2650354 0.72239375 1.3387198 2.909875 -8.388091 -12.953947 -2.9597015 11.254009 5.3302464 2.762709 -1.6937801 14.075903 -1.4088262 -5.046746 -13.639989 0.81148463 -2.4273353 2.5676444 4.9073267	3alpha,7alpha-dihydroxy-5beta-cholestan-26-al is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane.
3033690	5.4429784 17.124668 -0.14924827 -11.923398 -1.3175312 -27.261837 -16.346275 5.3398213 -15.006218 11.835333 13.313202 -12.115252 2.2104115 3.1258245 4.857668 -6.346081 5.087627 3.2278833 -12.777829 16.493052 -16.111507 -3.530055 -11.606236 -21.41164 -3.0595272 3.0359652 3.4701056 20.115349 -6.889497 -14.017907 -7.8407936 -6.5216203 2.130999 13.997337 6.450036 7.85084 5.063865 6.491234 0.362319 9.810495 -11.138805 3.7096064 13.789934 5.7243404 -12.791335 -5.006067 14.879896 -7.7029667 -6.258084 5.839131 21.11206 -2.3157372 6.379142 5.3647394 0.40283537 -4.500094 -0.7215046 -8.523009 -12.532403 1.4846091 -0.5117424 -7.026472 0.105483904 13.747401 -9.355937 7.1482496 -4.967382 3.2781456 -6.435704 5.7888546 -0.4143269 15.710125 -11.24576 -1.1426988 -6.057153 -6.3535104 -14.282138 5.886752 4.4169226 14.2836685 -4.0710936 -7.2510653 1.4214588 9.373925 -2.1128273 -13.575696 2.1795466 -3.7251506 14.824544 -1.5872412 -1.8055552 -7.467248 -3.649691 12.804254 -4.9800177 3.7308228 -5.510906 -4.062557 -16.44652 -4.0597286 -3.7514918 -5.4508233 -10.161545 -5.3362303 6.1114964 -0.5558428 -6.1236773 -12.286165 -4.37002 13.60098 -3.3828151 -14.076188 -10.922091 -0.078773916 12.724541 -14.516014 9.732345 8.039801 7.3349123 12.569186 1.9055915 -2.5548968 -9.078407 -3.310111 17.6345 -17.792639 22.259205 13.02842 1.8267138 0.94419396 18.396545 3.1240137 -21.117266 15.095343 12.795803 6.4952164 -4.0211973 -5.982968 6.450694 11.079731 -2.6341324 0.015782196 4.2452803 13.654913 26.394629 -14.370141 -4.5042105 11.448892 -10.883001 7.277072 16.086092 -9.69109 -19.60595 0.1611901 -2.4991097 -4.026043 6.0883317 1.3219128 6.4229116 -17.30875 -17.248665 -2.1497796 -12.087456 -10.776185 0.7453126 -14.566974 31.34195 13.6746435 -14.865811 -7.621824 -9.362151 -3.70434 13.738924 3.6215303 7.844235 -11.145678 13.7285795 11.109371 -17.578777 -8.540891 22.044825 1.4965659 -13.153695 0.6919129 8.89461 2.658267 -18.904842 2.4367437 -3.0453851 7.3857536 21.779106 1.0094815 0.22250418 -11.123008 -18.328808 -2.4124875 8.406768 1.2949102 2.3606434 -0.5873754 -0.78630024 -21.574982 4.286053 13.420119 -0.3011229 2.094662 11.597794 -1.3723253 13.996661 12.254338 0.7625585 9.484734 1.8232327 3.7241948 12.966121 8.316322 -12.932937 -1.8578892 -1.2407514 -5.253299 10.194201 -11.380196 -12.861319 -5.3543625 -23.209711 1.0303235 6.3972406 -1.7028962 -5.3849015 1.6008067 6.958098 17.442812 -1.336336 -4.4080687 2.1700864 4.64633 -0.05422257 -0.19075762 1.6721686 -1.7442493 4.01754 -8.79254 -9.453221 -0.36208278 -6.664526 -12.392157 7.795016 -0.2787308 -17.902494 3.262576 14.770566 17.303339 6.5463552 -5.385494 -8.18211 5.1358113 14.437914 -14.456426 2.0719628 -9.928097 -3.8226829 -6.8465347 -15.849826 -0.6495861 -11.073382 -3.3251266 0.5560052 5.133656 12.33928 7.7770495 2.0578487 -5.148198 12.058959 23.83254 25.264542 -12.764512 7.5004373 3.1130009 -11.443089 -7.791988 -16.04977 -12.177701 -9.816413 10.614912 7.234598 -3.6213179 7.782476 -2.7385485 10.339108 -2.9789011 16.513617 4.421264 15.54343 -8.394623 1.1895688 -16.66055 3.4501758 -1.3903317 7.8900666 8.162511	Zofenopril calcium is an organic calcium salt that is the hemicalcium salt of zofenopril. A prodrug for zofenoprilat. It has a role as an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and a vasodilator agent. It contains a zofenopril(1-).
1774	1.95761 0.76974577 -0.86251 -0.38519427 -1.80827 1.8490558 -0.43853694 0.6026806 -0.4810418 2.1842382 3.1734157 -1.6524235 0.016574286 3.3478725 1.7695429 -1.8838574 2.1361876 -0.7274148 -1.4460601 1.4574724 -1.6848881 -2.465487 -2.9932604 0.39928547 -2.1996708 1.3368826 -1.2062384 3.1645608 -0.10464175 -3.532046 -0.28335392 -0.26776296 -0.08665656 1.356159 2.6945527 -0.32412055 0.43806463 0.33830208 -0.42793524 -0.29262322 -1.5656075 0.9992833 3.811409 -1.0791087 -0.42644462 1.1003602 1.3524712 -1.8690095 -1.109318 -1.1342821 2.2743833 -2.6487134 1.1428101 0.4139784 0.12343863 2.4603183 -0.6549009 0.605943 -1.0849453 0.33177033 2.451685 -1.4389193 -0.8036066 2.9034941 -1.3041118 0.0841379 -0.017622605 0.82841307 -1.1482614 -1.027733 -1.6083893 -0.12497936 -2.2413902 -1.9607997 0.4773194 -0.42548135 0.19690129 2.0185194 1.0701479 1.5333267 -0.24521697 -0.64301705 -0.03905483 2.114863 -0.053093776 -1.1493996 0.23452386 -2.0342283 3.2811391 -0.7654237 0.32939622 -0.9622588 -0.83786416 -0.22856662 0.08614555 2.1634412 0.21023755 0.35875008 -2.0381858 -0.6384386 0.48042545 -3.3796527 -0.65431046 0.58045846 0.48588878 1.0321717 -0.40056324 -2.474278 -0.8046345 2.2927177 -1.321444 1.678581 -0.3644679 -0.9653045 1.6326374 -0.04523732 0.88287157 -1.876312 1.2407234 2.925099 0.802868 -0.058703158 -0.60824156 0.6473717 1.6074828 -3.2622652 2.2953546 0.36217144 0.7185766 1.9512404 0.90769345 -0.31539157 -2.7682643 0.23141176 1.928328 1.7580625 1.2070103 -0.10373988 2.3870409 1.7872448 -0.6968979 1.4554386 0.82812166 0.85575616 0.62600213 -1.9560004 -2.5341508 1.7923812 0.10490376 -0.3333209 -0.96891075 -1.0899884 -2.3452406 0.011086889 0.6463922 -0.76264715 0.20607157 0.92878175 1.0385039 -1.6187435 0.28768602 0.82321465 -1.6090498 -0.036549434 -1.858054 -0.933033 2.639581 1.1352427 -2.062698 -0.2963105 1.0376178 1.0184735 -0.26372275 1.0835215 -0.11264052 -0.50599587 -0.97365296 1.5099218 0.3085227 0.24400763 -0.44996625 0.89142907 -1.9156104 -1.2735218 0.8837857 -0.34065086 -3.6807816 2.0619586 -0.22689474 0.64672524 3.2099545 2.130097 0.060568817 -1.3452421 0.93052185 -0.82153183 1.803182 -0.70210946 0.9066381 0.536824 1.3285165 -0.37305376 1.7798696 2.7049649 0.2669476 1.2087046 1.8200948 -0.85910034 1.1941298 1.4021184 -0.34552884 0.8358456 -0.5550736 -1.0413251 1.8834646 -0.46123874 -0.11723304 0.37258214 0.22522503 1.5875418 2.938585 -2.2518246 -1.5065035 -1.1569481 -0.6800873 -1.9300559 0.12027623 -0.6263763 0.9332531 1.1217301 0.012293469 1.3179334 1.4714218 -1.3706217 1.1157534 -0.04327609 -0.14493209 -0.0049156453 0.006445855 -2.5452645 -0.26851955 -1.6253858 -2.5752933 0.8727172 -2.3442552 -0.5375256 1.2769722 2.1334612 -1.8820032 -1.6497602 -0.05490432 1.1937988 2.2217412 0.3680347 0.25554648 1.8495396 1.3400714 -0.97468436 0.71681136 -2.1051102 -2.1178236 1.2334809 -3.0843995 0.24278823 -1.4249119 -1.4195753 0.0719224 0.119298026 1.7190131 -0.116774276 0.18767796 0.13689841 0.46687564 3.7209673 1.1068435 -2.2053807 1.0191766 1.9799165 -1.2257681 -1.863982 -2.0406256 -1.1281267 -1.4154313 1.1610925 1.2204342 -1.5676727 -2.636259 0.79365 1.042736 1.8332614 2.2306893 0.2342408 2.4438288 0.5232564 -0.4033758 -2.568421 0.07496991 -0.024625704 0.61776763 0.8005573	5,5-dimethyl-1-pyrroline N-oxide is a member of the class of 1-pyrroline nitrones (1-pyrroline N-oxides) resulting from the formal N-oxidation of 5,5-dimethyl-1-pyrroline. Used as a spin trap for the study of radicals formed by enzymatic acetaldehyde oxidation. It has a role as a neuroprotective agent and a spin trapping reagent.
16061259	10.022202 7.783776 2.8210254 -10.967337 -8.825716 -10.799833 -12.889532 1.0679128 -11.381014 14.259048 22.993427 -7.338859 14.6828375 5.965108 9.077755 -11.499592 11.555435 -1.0165095 -18.428972 1.8050197 2.6151896 -8.436755 -4.8829308 -12.04717 -12.564526 -1.6699253 14.488686 24.38088 -5.029587 -12.999038 -3.7653928 1.8038224 -4.537226 2.9876652 21.046883 8.388192 6.0337844 -0.92111135 7.5045877 1.626795 9.568621 -0.29910973 0.08276599 -5.929001 -0.399111 8.436638 -2.262079 -2.700283 -0.52821475 -4.351833 12.206903 2.3126974 0.6655156 6.755337 0.9415585 -0.9358953 -7.019285 2.0156965 3.1602075 -8.422944 9.016948 -0.78950393 -1.3932052 11.05867 -4.901592 6.169076 5.4724355 0.063076705 9.534084 -11.327327 14.460778 0.66782945 -19.278664 -1.0046415 -6.8427567 -1.7600553 -16.375944 8.959286 7.5142646 6.050354 -6.6909423 1.8402314 -2.0961728 15.717809 1.6931832 -2.6150644 -9.658494 -8.7462015 8.077517 -1.7380662 1.2317698 0.97621685 10.769667 4.540837 -2.7834504 0.018422648 2.0657835 -2.2774282 -3.5739107 -1.1940048 8.885901 -5.3826265 -6.7919574 -2.1764672 -3.8958514 8.6631 -3.6056387 -1.0665779 6.6119714 3.6506588 -2.3464172 2.8940618 -18.198532 -12.503831 -0.85328317 -6.985718 -8.982231 13.903967 7.247272 15.296768 12.14719 -3.930609 20.09398 3.0152462 8.291456 -19.49368 11.286718 9.491689 -4.075057 9.964228 2.5480022 -2.6935518 -14.693259 8.316344 8.43278 -6.462944 -3.0817823 -2.1519148 21.793495 13.784151 -2.0614014 -0.18586154 2.3059504 8.209958 9.451208 -29.68631 -8.355816 6.6957793 -7.7922187 -6.123438 -10.849988 -0.987663 -13.478077 9.618815 11.859334 -9.370234 -6.308241 11.4513035 17.690517 -7.043334 -13.151913 11.560282 4.3179603 -9.112875 7.541196 3.6480567 1.2093133 17.855 -9.38399 0.1776653 -0.039369807 20.882086 -3.2972975 10.312158 -8.213211 1.5758984 14.27378 9.141863 -2.9803002 -3.5952542 4.056809 -1.4114633 -14.885807 -3.7799785 1.1606851 2.204694 -15.322187 1.1875045 -4.317701 -0.9775455 6.3907814 12.540257 8.730234 -5.624855 12.470495 10.375179 17.583467 -6.171957 10.198155 8.296721 8.316877 5.1709666 -0.55134165 2.9227161 -4.6479383 -5.343097 5.9692597 -10.608827 8.978925 -6.348564 -4.0358453 6.951174 9.042275 -6.2624297 8.557899 -3.484079 5.979561 -7.801414 3.9012103 1.3965687 1.8695766 13.330048 -9.292356 2.057132 -8.64603 11.174914 -4.716216 2.781436 2.1795785 9.324122 1.417278 7.258155 1.3119018 -7.4968934 2.1417742 -6.552353 -5.61026 -11.516631 -10.215114 -16.081396 -5.4197617 4.1511517 1.2394209 -7.22114 -3.6853046 11.858283 -6.243726 2.5134163 -7.1610956 9.707871 2.960085 4.036987 1.4643967 1.5839388 0.98298883 -7.340262 7.168165 1.8651814 -5.2793136 -6.1867504 0.54690725 -9.18125 -9.107208 -2.5589771 -5.6500416 12.095878 12.985838 5.811777 7.953308 -2.9213955 -6.500987 -7.463416 2.7048454 6.6195 -8.27826 7.0703044 -0.83206534 12.645584 5.692781 -0.5614335 -17.360624 20.219805 -6.745986 0.029707015 2.2836947 3.761158 -0.5129543 2.3177106 8.311079 11.494963 8.619956 6.2821846 -0.36733365 2.5653706 -5.023563 -3.996987 -2.4642015 6.2287683 5.920372 3.3108618	4,4'-diapolycopene is an acyclic carotene having the structure of psi,psi-carotene shortened by the formal removal of a prenyl group from each end of the molecule.
5641	1.0566124 2.0346308 -0.39737347 -1.40745 -0.24957094 -1.6789465 -1.7079124 0.56343937 -0.7454204 1.3682417 1.5638351 -1.8932586 0.7330687 -0.9664362 -0.9935713 -1.5727266 0.5209819 -0.40250468 -3.0024168 0.93900144 0.078018956 -0.5278608 0.07102908 -0.98257613 -0.8672772 -0.7371373 -0.38685516 1.1888409 -1.3168604 -2.214699 0.3046214 -0.85888 -0.89644444 1.609702 1.6182492 0.032701164 -1.1631485 1.508763 1.0847406 1.0680885 -1.3478043 1.7233142 -0.56223243 -1.4920794 -1.6888064 -0.7172437 -0.7315934 0.50078076 -0.34695005 1.247146 1.5120296 -0.09461732 0.08868809 1.0509664 0.72856224 -0.41775858 0.30443802 -1.3351245 -1.1301627 -0.6669888 -0.18173724 -1.2960565 0.23331392 1.973964 -0.5824717 1.5678062 1.0565631 0.120136485 0.04538977 1.5048337 0.32379037 0.4535713 -2.3243291 0.11380148 -0.8526004 -0.16878131 -1.3295264 1.1303974 0.18907887 2.0102096 -1.4480242 -0.6839273 -1.3676027 1.609103 0.9056394 -0.28136858 0.07222539 0.9286283 2.278776 -0.6191716 -1.0297798 0.831075 -0.5367746 1.2995353 -0.14660864 0.107362315 1.1087052 -0.51523316 0.76336396 0.051036134 1.2141415 -0.4045949 -0.73892784 -0.18653557 -1.1134799 -0.5627128 1.1267909 -1.1191673 -0.94644666 1.4678687 -0.011095703 -0.33253866 -1.9101719 0.24437419 1.3834465 0.15743017 0.9851797 0.9449558 0.6465378 0.5119463 0.73541784 -0.62004745 -0.8122424 -0.113150954 0.09679456 -2.0367713 2.1255915 1.8016584 1.3171316 1.1474515 2.4919026 -0.24513373 -1.5463204 2.5575607 1.7394576 0.8489567 0.06956232 1.4654384 2.8198826 1.1740912 -0.2919582 -0.35541427 -1.5173026 -0.1642259 2.4793336 -2.713706 -0.9838738 2.1131797 -1.3915924 0.98954034 0.64957905 0.6530467 -1.4283264 0.2351103 -0.2528743 0.83007896 1.9183508 1.8243905 2.49131 -1.3119949 -2.9622757 -0.3475198 -0.8968922 -0.9996455 0.9725369 -1.3054657 3.590458 1.9288801 -2.2948422 0.34364867 0.79775906 2.1006327 0.9280548 1.0456294 0.0024229437 -0.72488946 2.293547 2.128087 -1.0597492 -2.0730407 0.19945955 -0.1446929 -1.6264249 -0.30712962 0.66211927 -0.02581048 -1.0808015 0.41771227 0.34081426 0.59198177 1.4487486 2.1276906 0.51009417 0.03919229 -0.345135 -0.047681153 1.4249616 0.60264546 0.5297556 0.5424264 -1.7838134 -1.168215 -0.2927602 1.725634 -0.58758783 -0.35841152 0.7167346 1.0594248 0.71779215 1.9034836 -0.25783145 -0.19836485 0.6256008 -0.9964262 0.73879933 1.2622945 -0.86789685 -0.45593232 1.8663822 0.86371136 -0.04464536 0.3571442 -1.4756536 1.2655301 -3.1949174 0.72656167 -0.98380697 -0.27189282 -1.3914849 0.27492633 0.85952383 0.9446211 -1.0294055 -1.4286329 0.17423318 1.7647824 2.5738132 -0.74814785 -0.19644654 -0.77216434 0.67629665 1.1143814 0.58094347 0.30444956 -0.25189143 -1.5082586 0.9495995 0.21568142 -0.024207845 0.09417449 1.1748608 -0.15631396 -0.6800304 -0.2691798 0.51617634 0.9645544 0.47212058 -1.2036862 0.3516892 -0.8644214 0.27078554 -0.79564744 -1.3243418 -1.4822636 1.4317813 0.09539065 -0.2714526 1.1516116 0.78698856 -0.005473476 -0.78632224 -0.42002392 1.6043874 0.8251441 0.7222903 0.19198446 -0.21313956 -0.7924062 0.683402 -0.18227848 -0.5285928 -0.9053572 -0.37689403 0.13707563 1.1170732 0.028189346 1.4967406 -1.022125 0.12188773 -0.3581291 2.0328412 -0.060638037 1.3409176 -0.4859911 1.1547954 -2.1394947 0.32855892 0.38845593 -0.099969916 2.128521	Urethane is a carbamate ester obtained by the formal condensation of ethanol with carbamic acid. It has been found in alcoholic beverages. It has a role as a fungal metabolite and a mutagen.
6989	-0.8555567 1.6802105 -1.7312636 -2.923155 -1.3497605 -2.5916872 -2.4410386 0.8974346 -1.4959757 0.38571933 3.2671666 -4.933617 1.4737083 5.594393 2.4979646 -0.06479266 0.8147118 -0.6652115 -5.409645 2.0055304 -2.8481593 -2.283443 0.4988055 -3.0770311 -0.085810244 -0.6264608 -0.3239947 5.054065 -1.7294616 -2.1098382 0.87171626 -1.1211419 0.5074711 2.9848838 1.3551482 3.0235586 0.5553841 0.33389905 -1.1242248 -0.23600045 -0.57542884 0.7014243 0.61826926 -3.9581087 -0.5125614 -1.6070881 4.789451 -1.6310487 1.2806032 3.9453442 3.5075595 -0.6628511 1.2138575 1.4732143 -0.85308075 0.0389888 -1.0235989 -1.7696002 -1.4109386 -0.55795157 -1.6698868 -1.7580974 0.23169307 2.1223001 -1.3155348 -0.18189058 0.7051116 1.8998766 -1.5519013 1.1075264 0.6842362 2.0214877 -1.6920068 -0.91622484 -1.533396 -1.4593598 -2.8057551 3.3924053 4.269055 4.4412923 1.1968416 0.012489311 0.01212284 0.3481359 -0.061468124 -1.6505959 0.4988747 -1.7306592 5.2705345 -1.7209144 -2.0937276 -3.1217647 -0.32231426 0.42694557 1.3171219 3.074183 0.6390558 2.3682442 -3.2786603 0.568097 -0.7847686 -4.1682134 -2.68658 -0.20965616 1.4020656 0.094170816 -1.4660459 -2.2331913 0.3288535 -0.21986586 -1.9298679 -2.8108127 -2.076574 -1.2136235 2.557828 -1.8352246 2.0426285 0.7598915 -0.13365394 3.1996174 0.73559445 0.051568314 -1.6286025 -0.14019528 2.719857 -3.6952739 3.1286516 2.6417744 -0.6938695 0.44790077 3.0661113 0.08639762 -4.918988 -0.9607726 2.6832218 1.767632 -1.5869312 -0.3304405 2.4970167 3.0254881 -2.825216 -0.40208578 -2.5986433 0.48586598 3.8015473 -5.0921082 -1.2739516 0.13127275 -3.3306696 0.9219956 2.1513245 -2.5487113 -7.6147037 2.2034526 -0.015481852 -0.8849892 1.2773409 0.9240957 -0.66936713 -3.877329 0.16102165 -0.2273218 -1.16773 -2.3869238 1.8207985 -0.7458175 3.8246598 2.485178 -0.6243785 -1.8494902 -0.81590027 1.1330751 2.0173244 0.11357004 0.086908266 -2.257851 1.652009 1.7298763 -3.222355 -0.61318296 3.2994835 0.13240977 -2.6909702 -0.5891282 1.8026539 -0.39269882 -3.2469273 2.4747915 -1.0961561 2.1404157 2.5980847 0.7467827 -0.40431413 -1.649919 -1.820235 -2.1641457 0.75332475 -1.0005511 -0.053503525 -0.32124355 1.6260588 -3.0360708 1.2602576 1.4724497 -1.1922001 0.5858643 0.24089178 -1.5264412 3.171917 1.4827543 -0.33677033 2.783472 -0.64223504 1.1429842 0.62762374 0.6761043 -0.44122082 2.8601348 -0.061130963 -1.5582439 1.0341473 -4.2806473 -3.030865 -0.9495106 -3.6894166 0.02008152 2.9476871 -0.92760235 0.33809128 -1.5762205 2.8528857 5.7546954 0.678481 -2.4541016 0.56954646 -0.20301586 -1.2818223 0.71375495 1.2930787 -1.0461407 -0.7979313 -0.7584078 -0.31621033 0.62554914 0.026422754 -0.61738807 0.873815 0.30887678 -1.875193 0.6132568 0.54606706 2.9203424 2.0110507 -0.40335095 -1.8811947 -0.6819213 0.71059287 -0.9543844 0.71360636 -1.4051034 -0.2673552 -0.6535158 -3.1786652 2.444342 -3.2506309 1.5769745 0.3815194 0.26986903 0.28584358 2.3427649 1.6743788 -2.4950345 -0.8900374 3.9946983 4.549378 -3.119516 3.3655722 3.7822556 1.0130881 -0.9325908 -4.4134026 -2.574361 -2.4709864 3.983757 2.8470109 -1.7696749 0.57941675 0.19703618 2.8195634 0.33027062 1.0481422 1.538992 3.6968198 -3.057884 -0.7733162 -3.6744118 -0.15538865 -0.00706023 0.04787746 1.3620032	Thymol is a phenol that is a natural monoterpene derivative of cymene. It has a role as a volatile oil component. It is a member of phenols and a monoterpenoid. It derives from a hydride of a p-cymene.
6337619	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Silicon-31 atom is the radioactive isotope of silicon with relative atomic mass 30.975363, half-life of 2.62 hours and nuclear spin (3)/2.
38103	1.2481155 5.182022 -5.57023 -2.2519774 -2.086716 -7.154873 -6.908495 0.7855877 -1.7215449 5.175485 2.1177452 -5.1492553 1.1538969 5.150633 0.5558686 -1.3514755 2.644096 0.074561894 -4.399779 6.6510744 -4.131061 -7.761149 -6.8261375 -4.530906 -2.3782165 1.5674605 2.3668723 4.3101664 -2.4228659 -6.989026 0.80092937 -1.9943848 1.7314303 7.8726993 4.4211287 3.1638765 -0.33170965 0.4030921 -2.9457939 3.7005327 -4.0321655 4.058713 8.073924 1.6261845 -3.6143782 -1.6502116 4.8614535 -2.9490256 -4.1440554 0.23510367 8.665159 -1.1387678 3.4303613 0.7764535 1.2648345 1.2355525 1.2579596 -0.01637251 -0.84859806 -2.1838121 3.4441504 -5.7036495 -0.77243686 6.228874 -5.7558703 2.6010184 1.7757881 4.8541 -4.4100795 1.8888052 0.95882636 5.3925877 -6.525115 -5.6594586 -2.077466 -4.0318627 -5.431884 2.9753833 5.556819 6.7880464 -2.3256588 -4.691991 1.754596 6.3452554 2.0318012 -2.2722402 3.5853171 0.83032423 10.792435 -4.41871 -4.3057256 -1.4623122 -1.418119 6.538932 -5.7715664 5.2680807 1.4604677 -0.6353353 -6.738278 0.42436922 3.2778065 -7.4788246 -7.490878 -1.3803039 6.1959524 -3.4969046 -2.0763135 -3.6547844 -4.288068 4.7079673 -1.6973679 -2.2747886 -6.1638303 -2.3181877 5.964806 -3.216183 4.4365206 1.4066372 3.6073103 5.5775003 1.4722887 -3.7945209 -4.529638 -0.39231128 6.4173017 -6.9277267 11.916297 4.0009365 -0.14954469 5.2283297 6.5938425 5.2512555 -9.629843 5.152601 11.170022 -0.22662058 1.5854986 0.59477955 7.2555523 5.81783 -0.094226 -0.83524865 0.2026105 2.8171234 8.808153 -5.929459 -3.2882633 7.651551 -5.0005255 -0.22379902 3.187744 -3.343835 -7.2442713 1.4789896 0.6881845 -3.527391 7.4115996 3.735398 2.7482584 -6.786382 -5.068702 -0.38607943 -9.282012 -1.8105919 -0.08465386 -6.626565 12.253961 3.9461577 -4.705122 -4.224679 -2.6917255 0.40622556 8.8128 1.311161 0.30006495 -3.035897 5.0481524 8.28463 -2.8790474 1.7765363 2.6264799 0.7875418 -5.4495544 -4.135841 2.986169 -3.7557578 -4.025992 3.2253406 0.42346606 0.3922794 10.394317 1.7473854 3.6018386 -2.5293565 -3.836502 0.004727803 2.883286 -0.23577291 0.31711906 -0.34416485 -0.2765915 -8.720509 1.8199219 5.9265604 0.29267046 1.986783 5.4335704 -4.56657 5.2200437 3.8279166 5.925705 1.1698138 2.6503067 4.094973 2.7849865 4.1403074 -4.470831 -0.3593111 0.3677407 -3.3472207 5.053777 -3.8664863 -4.0030313 -1.5042444 -8.042942 -4.321976 0.6060878 -1.2113925 -4.7354484 0.77615666 1.727078 5.001858 0.039825276 -4.568492 2.2250113 2.2571883 -0.2969083 -0.9666792 1.1800767 -3.0065033 -0.31186315 -4.664129 -3.754266 -0.99084914 -1.0859842 -4.2299213 1.6802838 0.712355 -3.897227 -2.6977892 6.3787355 6.532412 -1.479104 1.1624589 -2.1764882 4.618288 6.2816067 -3.5983925 2.2832947 -3.8005602 -3.6468265 -4.2551966 -7.1418433 -1.2755682 -4.426791 -2.801188 3.0449471 3.7793994 3.7538066 1.744857 -0.15581486 1.4409611 0.30606472 6.545446 4.348167 -5.1307473 0.5519415 0.89277613 -4.046514 -2.7966213 -5.398129 -1.3338164 -0.9745891 3.8062882 4.2163706 -4.1475053 -0.9752548 3.8419092 0.7537662 -0.22677977 4.4503016 -2.51913 6.4314604 -0.49651355 -1.0002651 -11.458709 2.6861722 1.1046064 0.8353485 4.7002416	Cephradine is a first-generation cephalosporin antibiotic with a methyl substituent at position 3, and a (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetamido substituent at position 7, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and a beta-lactam antibiotic allergen.
145864729	-3.4433541 4.2592964 -4.785938 -5.2157435 -2.2740748 -11.5925665 -10.243716 6.8507295 3.8432088 1.1964245 13.655513 -16.471127 -1.0070066 23.757172 12.859609 -3.6648839 12.993763 -1.2178586 -22.994205 7.06847 -6.7858505 -12.002352 1.4911213 -8.127728 4.5664306 -0.83170784 -1.3122214 13.647601 -5.8091626 -5.599818 -2.5657668 -1.9904027 9.69788 7.0836797 2.2930558 7.8685293 -0.20216924 4.542072 4.123457 -2.7506793 -0.6676115 -0.249046 -4.5771704 -15.232573 7.2631154 0.6119374 15.831825 -7.1958632 4.5108376 12.924592 10.499813 -2.98645 5.0759296 10.730964 -1.9504038 3.3853276 -12.412983 -9.9938 -6.543641 -2.3956966 -3.6102693 -4.5019593 -4.818375 -1.0854311 -3.4938145 -1.1473278 3.4186082 9.842952 -3.4216065 7.755216 8.625534 -5.22042 -2.484241 -2.1039386 -6.48046 -9.003928 -11.929868 18.843702 17.953432 15.935774 1.3975555 -9.228197 0.14488405 1.0248098 2.190669 -0.82711136 -2.1654778 -3.3725207 14.683565 -7.5985055 -2.9248962 -8.675979 -1.7851722 -2.2541845 3.4070406 3.9145174 3.9650779 2.4220574 -8.466051 2.0962653 -1.1811235 -16.632868 -14.251751 -1.69098 8.99251 0.31939432 1.2100497 -6.2720056 5.2559566 -5.940985 -8.853987 0.4228018 -2.7509224 -0.62580943 15.177075 -7.2619286 0.66023874 -5.4064116 7.5442533 15.367313 11.067674 0.22497386 -9.991139 -6.8491774 13.317419 -11.125953 9.013619 8.570258 -9.664511 3.744122 5.2321596 3.3343167 -14.854736 0.5492094 20.87118 12.151045 -2.8842878 -8.780775 7.558778 18.7191 -7.1748977 -8.016471 -6.6015263 10.8372 17.26883 -9.168842 -2.1745846 1.3796136 -10.800873 -2.1259992 14.053302 -4.6306934 -28.913477 4.096063 -7.428903 2.6724188 11.735913 3.0272052 -4.4024286 -13.132486 -4.374337 2.5271463 -2.8216653 -6.8399973 19.085009 -8.314448 16.60704 8.174434 -5.134149 -8.162959 -1.6872711 5.2356977 11.287679 -6.0394464 1.2950262 -0.63041925 7.851856 2.4040008 -2.9019413 7.6892967 7.805831 -4.9243813 -15.947276 -7.167769 2.7187989 -6.507539 -11.652805 9.709015 1.062674 3.1990483 7.9488716 -0.19909376 -0.30610773 3.4483452 -14.133349 -2.9651377 4.954219 -6.5453386 -5.162054 -4.448654 2.2658272 -14.775969 1.4153091 5.625824 -4.807325 0.7941513 -0.77793187 -6.062583 8.625445 3.1732874 -5.170547 13.09089 -0.93240285 0.9213862 6.6222215 0.80507517 0.39642903 10.851938 -3.9452229 -5.1402946 1.4331737 -15.273706 -8.820373 -4.587611 -8.687387 -4.421226 16.290302 -9.058883 6.187105 -13.043721 8.633204 17.04713 6.623452 -3.8085737 -7.3835726 -3.010407 -3.1331587 1.6580641 2.2909477 -4.8712306 2.4759047 -13.420468 -12.065748 -0.4546455 4.907069 -3.534053 8.35219 2.557662 -4.489459 0.94023967 2.8538156 9.667466 7.9789047 0.46393806 -7.4674115 -2.5104756 5.4760933 -9.652946 5.263044 -14.961747 3.394926 -10.84998 -8.047434 10.105331 -14.193438 3.326365 -2.1449587 0.21924512 1.4190303 10.262383 10.259881 -5.6668415 0.41658255 22.199343 16.358868 -3.1489336 10.569135 9.711713 4.8424134 -3.9963744 -17.684803 -12.058414 -9.514982 11.064005 11.188519 -10.980328 4.364196 1.2345169 14.513346 4.332163 0.33813077 2.0745265 12.280235 -4.5507474 5.25568 -6.2865334 5.1931033 -1.7025867 4.4257107 6.6755943	Ustilaginoidin A(2-) is a phenolate anion that is the conjugate base of ustilaginoidin A, obtained by deprotonation of the two hydroxy groups at positions 5 and 5'. It is the major microspecies at pH 7.3. It is a conjugate base of an ustilaginoidin A.
56927888	2.0144205 3.7301047 1.347096 -6.0321364 2.212093 -3.5803168 -1.3669443 5.7879667 -4.8457947 3.8586304 5.3365474 -6.8731923 2.775269 -4.2078905 -1.5018382 -6.881815 -1.8724489 1.6965315 -9.103833 1.6649641 -6.1620393 -5.9714727 -2.1240199 -11.372553 -2.7024477 7.9468827 1.1792226 6.2825575 -4.4010735 -8.503624 -2.0785472 -6.4504666 0.5665457 6.7232103 5.7086954 4.615403 -3.164919 12.553274 0.29068366 8.722919 -4.575199 -7.2122364 0.37047347 -1.5457253 -10.157508 1.399261 -0.66487193 1.0839709 -2.2792978 3.811929 6.734679 2.2551584 5.517833 4.899463 4.853834 -4.5606265 2.7812881 -2.769077 0.09916395 -3.5181684 -0.6230026 -6.8713703 2.2095275 8.304458 2.9646485 2.043672 0.6222452 -0.7260947 2.066046 -1.5207732 0.26553357 0.8676356 -5.865638 2.9792752 -2.886281 0.04322683 -1.9958055 3.1620626 0.61561346 3.0189276 -6.19062 -4.0757866 -1.4158976 6.215376 2.6665072 -0.6413503 1.368254 3.2394013 8.222669 -3.405841 -0.21945716 5.588502 3.2550857 1.1410517 -0.4045173 -0.21700111 2.9986153 -1.4547557 2.787174 5.3438864 4.8912306 3.6834779 -3.2814171 -0.2752511 -7.18577 2.7001877 2.0332375 -0.70862424 2.4026425 8.7187805 -5.4574976 3.8512719 -7.591575 -0.22827232 2.6565235 1.2346432 0.8864675 2.399557 3.4695659 8.018613 8.844865 0.5874852 -6.7625637 -0.60766476 1.4962908 -12.4288645 6.49823 8.9399805 1.7867966 5.452882 10.92063 -6.824776 -4.0445223 4.4051213 5.278878 -1.0464299 3.0824618 1.1838065 13.393582 -0.74073136 -3.6573298 1.8285929 0.7746091 5.6510763 9.958766 -11.754821 -4.3262043 9.816663 -6.1954026 1.9333856 4.0599723 -0.45683813 -5.5219693 1.926953 -5.7751727 3.4689984 6.9569383 7.85727 10.9085245 -1.8626536 -8.750058 1.6550646 -5.5889797 -5.6373672 6.8522754 -3.9600039 6.2318807 8.625704 -5.3148675 5.963513 2.1032858 6.394461 0.11929325 2.3223293 -0.09928991 -1.1192315 11.5676365 4.891819 -9.470094 -11.744041 3.5624063 0.41359037 -4.684937 0.49123353 6.462798 4.3331795 -4.208773 1.786897 3.1150024 7.442946 5.6622834 11.907118 -2.070353 -0.5114404 -2.4379425 2.0966887 2.2892246 6.149849 4.6029954 -0.116665915 -6.655687 -3.2616744 3.9490905 4.452175 0.49027872 -6.3800707 1.5223079 0.81259114 0.40609717 2.8036156 -3.2254112 0.45262638 4.1976986 -6.578427 2.9241443 -0.21429926 -7.8719807 -0.53606045 6.4384046 -0.2052065 -0.3409088 4.193063 -5.159381 4.0822453 -15.419236 0.7147526 -4.08371 -0.011318602 -5.0891247 4.4595394 -0.1139444 3.300447 -5.8917994 -4.4105296 2.050852 2.0459292 9.864175 0.23544066 -2.4838097 1.7839122 1.5226701 -2.213932 1.1556015 -1.4542291 2.4105399 0.03161057 3.454115 -1.5342966 -4.4646087 4.4734387 7.023716 0.4730463 0.73183876 2.5963638 -0.17345528 -1.021954 6.130219 -5.9251313 -4.438445 -6.0638103 2.3161583 -5.7007084 -1.7306863 -3.4753175 5.3580604 -0.29054743 1.5492822 -3.1844635 8.584836 -2.8094492 -6.1447725 -0.80646205 5.0971026 4.2351885 2.48907 4.0146365 -2.093965 -2.7703974 3.3199477 -4.8112955 -4.0035825 -1.7073268 -2.7241244 -2.498832 8.409927 1.4111902 1.7105376 1.0223293 4.322124 1.9735651 10.728098 1.228189 4.3088284 -0.6192566 3.746594 -7.3052554 4.1568484 1.9941088 4.8417497 4.1990523	Lauramidopropyl betaine is an ammonium betaine in which the the ammonium nitrogen is substituted by two amino groups and a lauramidopropyl group. It is the major (>50%) component of cocamidopropyl betaine. It has a role as a surfactant.
135398616	4.074875 14.681677 -0.39688122 0.95771885 4.491205 -16.261274 -0.34936202 10.714063 9.259023 4.6228905 6.9239917 -8.653924 -2.6001496 12.370312 3.6981757 -1.0622153 4.5089254 1.196022 -21.018318 10.972539 -10.468779 -9.521665 -13.959994 -3.7987852 -10.316313 0.91162694 -2.799413 9.290403 -1.9951361 -6.4063344 0.11950372 2.628431 4.0290885 5.0346975 13.250152 1.4656262 3.6175756 7.7230525 -0.36161023 -5.3132424 -7.0832834 4.2418714 -2.997346 -4.8651543 -9.934609 0.92037153 5.356755 0.0984415 1.0362413 1.9547206 11.805773 -4.8030944 6.6530685 6.767095 10.038197 -5.0841656 -2.6223266 -2.8843966 -9.290241 -6.882251 1.6365669 -3.8877816 6.392281 9.587822 -4.701698 -0.19403125 0.5045782 1.8151636 4.956483 0.65641224 0.82082903 4.6043816 -12.701883 4.294353 0.9740853 1.2090838 -12.350628 8.512097 3.5297823 4.1117363 -1.8713266 -5.7088604 1.7362311 3.9617124 -3.788068 -0.5601065 11.937175 2.0900106 8.637438 -7.7631774 -3.0274827 -2.1523676 3.8854005 -1.1703774 -6.171088 0.95713127 9.006214 -2.6237006 3.4129863 -2.5001066 4.780919 3.8007095 -11.135524 -1.8572562 4.1499367 -2.6424432 3.5130992 -2.038758 3.2987578 12.506254 -8.509291 -3.5006757 -1.5463382 -0.97150683 12.025813 -3.0730717 -0.76083696 -0.74864936 10.936843 5.1336293 10.068327 0.23095101 -20.842066 0.55427206 7.8958178 -11.672317 17.361717 7.9136357 -1.303992 10.997343 5.140848 3.4807737 -13.724511 11.026419 20.271847 1.6200117 11.3537655 -0.79804075 13.3522625 13.544603 1.5374146 -2.0603359 1.0637854 8.922756 15.957535 -8.308968 -3.6793256 17.132755 -14.07402 2.9608536 11.494981 3.188587 -19.84516 -1.1659518 -2.7504501 4.237658 14.896546 11.996474 11.155794 -6.7873936 -5.821647 0.48235708 -18.68914 -1.9540168 2.3231487 -10.185967 20.560886 4.359231 -7.658132 -4.281877 4.7472963 4.110097 10.622975 -6.324301 -0.13966934 -3.6873918 11.66266 3.2995024 6.691215 4.8900514 -2.9554372 -0.048882365 -2.338555 -2.6556804 9.254343 -2.579998 1.7249196 -3.7509274 -0.60165554 -5.4400997 10.798139 5.8448324 2.968628 -3.3633447 -4.5327187 6.2059507 1.5246753 -5.386057 -5.665486 -0.69627964 -2.870317 -6.779844 9.15671 9.0528965 5.6984186 5.353567 0.4773772 -4.346939 7.332832 10.415441 5.313016 3.2416496 -2.3084903 5.8044024 -0.6037974 6.7553706 0.9736037 5.8461103 5.6139326 -2.6542735 -4.776604 -11.858864 -3.7456524 3.320795 -6.0939255 -9.523352 -4.335831 -2.5920599 2.8971272 -4.710658 -1.2191765 6.535839 0.15454845 0.90833586 -3.4117157 -1.0168148 9.220222 -2.7043355 -2.3704793 -4.9853926 1.2960978 -4.678952 -4.3035574 -2.032214 7.9478664 -2.3019276 -0.4501515 -3.9513793 0.0951536 -3.1097906 6.327644 4.7452826 3.2051919 0.4790712 -0.0012696087 7.2690916 -1.4009662 -14.812887 -4.3074894 -0.3420396 -4.5318856 -3.273073 -2.942526 1.2637665 1.4484761 -4.3007936 3.46041 -0.38016027 0.8214811 -1.6561927 1.5331166 5.636938 5.872912 -6.7091827 14.302509 4.6138935 1.5971591 -10.435271 -1.3079894 1.7154009 5.056611 -7.943061 -5.8944993 0.3373959 4.1893263 -11.956742 -0.468635 -5.74605 3.774929 -4.3535843 2.50936 -5.6160283 8.646621 -5.2719746 0.8812987 -6.360145 -5.0748806 3.094334 2.8183727 5.4017506	DITP is a deoxyinosine phosphate compound having a triphosphate group at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-triphosphate and a deoxyinosine phosphate. It is a conjugate acid of a dITP(4-).
102571788	5.15024 8.346677 1.9233279 -6.3688135 -2.5554836 -5.75349 -6.2584634 3.0512836 -9.217099 7.119865 10.9202795 -6.0126038 4.507589 1.8736291 1.2446071 -4.8016453 4.501846 5.269106 -11.923184 2.6588962 -3.2261803 -3.8008952 -0.6994916 -9.635176 -5.6161013 5.6181045 4.3976326 11.41853 -5.332226 -6.7758636 -1.0799738 -5.6931252 -3.5569067 5.04444 12.612736 7.0171766 -0.07945548 7.8459263 -0.85910887 6.064053 1.3926228 -7.957008 -0.55020607 -0.49399954 -7.9715204 3.867555 -0.6745509 1.3726282 -2.9163835 2.510488 7.972044 5.4311132 6.5462914 6.021003 1.7233657 -4.96273 -1.0897946 0.36415684 1.0474731 -4.563605 0.807721 -8.530084 -1.0946419 10.104153 3.304411 0.77638054 2.549587 -1.0440156 4.9476275 -8.728768 5.206598 -0.94201905 -5.8553605 0.87503934 -2.4555192 2.9487755 -4.1337833 7.0487986 3.4554412 2.798712 -4.3230524 0.05016291 2.2845798 9.455514 1.5151699 -1.6201316 -2.0817509 0.09650539 9.433476 -6.214318 2.7026052 3.549034 6.937378 -2.3320007 -2.081176 1.172561 -0.65963876 0.61965185 0.82634 3.377343 4.7823763 0.6189048 -5.760072 -2.4227939 -6.7275386 5.609589 -1.5670135 1.3075042 4.3313355 6.0786614 -5.2166224 0.5496102 -10.995997 -4.632035 -0.79430056 1.1643708 -6.4774933 6.3659463 6.121929 9.301436 12.971708 -0.07269782 2.6798768 1.3652732 7.2641826 -16.460136 8.207123 11.995578 -4.211449 8.126657 10.004332 -6.259306 -4.286636 1.9826984 7.437305 -5.2029624 2.831071 -0.12020373 12.062924 2.940741 -2.571014 0.78793544 2.720346 5.658025 8.443516 -14.4376135 -3.3455486 8.1497345 -6.695431 -1.2034659 -1.7099632 -2.028192 -10.049756 2.6847355 -0.87006354 -0.0033747768 0.1640813 8.488873 12.876333 -2.1578627 -10.776248 6.9840984 -0.24618846 -5.776978 8.626219 -0.018136732 2.494642 9.277416 -3.187504 5.711202 -0.35073993 8.811573 -1.2411224 2.927269 -1.8720951 2.59707 11.399625 3.5348847 -5.7332034 -6.7332025 2.2718623 2.4151914 -6.458356 -0.06452514 6.4065304 2.8333614 -4.6906347 -1.4080293 3.9578767 7.210817 2.7651825 11.723709 0.561047 -2.7641587 2.5883565 5.6380587 6.1255546 3.657179 5.613073 1.7181386 -0.08589795 1.809015 1.9974693 0.027421415 2.8609023 -4.674109 1.1142126 -4.673917 4.120312 -2.037084 -2.6679204 2.364753 6.683196 -8.231971 4.125177 -4.097631 -0.3334658 -6.696578 5.8870306 -3.5471475 -2.7844377 8.303532 -4.9630785 4.2621927 -15.046917 3.9331484 -6.8270364 -0.70405054 -4.4795375 5.5558467 3.6364942 1.9216006 -0.33286393 -4.4820538 3.7927604 -1.9119773 8.065485 -4.1066637 -6.3333154 -6.6815434 -2.6993473 -1.7838074 1.8725868 -4.19938 1.6017344 5.103632 -2.7117498 0.3733905 -4.504249 9.987577 8.20838 1.6599979 -0.43692982 2.9249866 2.9132404 -5.4866905 9.683622 -2.3561137 -8.111939 -5.376179 5.304776 -5.285539 -3.377108 -4.203371 2.356416 3.7852302 7.1452155 -3.5816364 8.285497 -2.5950887 -4.4625745 -2.1463177 0.8077006 2.684447 -0.4581682 11.263321 0.09492959 1.8467537 6.2314754 -4.803069 -7.503209 5.6836185 -4.2418065 1.5670164 7.9117208 6.385447 0.9616761 -3.2051694 7.1765194 7.1131396 6.626988 2.7385993 4.7126184 -1.7993315 2.3838134 -1.7169987 1.6074954 2.2332196 2.6775627 1.9073908	12-HETE(1-) is an icosanoid anion that is the conjugate base of 12-HETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid.
46173324	0.06151227 2.8605127 -3.234014 -2.3525689 -0.8278259 -6.2989373 -3.7497392 1.7427526 -4.1682634 4.5455494 1.6487283 -7.5912085 0.86945796 -3.4315875 -1.5399574 -2.6029196 0.99277097 -1.7630498 -7.003397 2.17763 -2.594756 -1.8426579 -1.8185694 -4.877646 -1.3961563 0.56754535 0.7182727 4.291695 -3.9432259 -4.521162 -1.1746373 -0.6174314 -0.31826645 4.32637 2.4270937 0.91985697 -3.664443 1.9678391 1.1560811 4.661965 -2.9989955 0.9584309 -1.7785811 -0.07589479 -5.61628 -1.0779274 -0.939484 -0.06534541 -2.8419871 2.7363381 2.4524548 0.49705046 0.26051652 2.0323431 2.0486429 0.16604434 -0.94240564 -0.95609623 -1.2300481 -2.3575854 0.74278605 -3.5087624 2.518748 3.2125764 -2.7436497 3.3597252 3.4199753 2.3933792 -0.44310135 2.1006942 3.0781555 3.883891 -6.311655 -0.33362466 -2.394809 -2.4651864 -2.8131266 0.17729867 1.3498875 5.7705855 -3.4690146 -2.7093935 -4.534281 4.8616805 1.8217468 -3.2929373 -0.26784202 1.9667264 4.1014323 0.1686942 -0.8967684 0.9652339 -1.9001359 2.6409097 -1.6854887 0.47470358 -0.23760295 -2.8876638 -1.3815452 0.9795956 2.4954605 0.79060316 -3.376608 -1.6768465 0.8579049 -1.5061857 -0.28290278 -0.07975519 -1.4114736 2.8721786 -1.5924354 -0.23528469 -3.9720619 0.79868585 2.4522889 -2.1648924 2.779289 2.090055 0.77960235 3.4675765 0.61494184 -0.784155 -1.9112147 -0.16166042 -1.1321687 -2.0856385 5.513573 5.83839 0.533589 0.6769248 5.946288 -0.74096423 -2.5898597 3.747085 1.8260012 -2.3862023 -1.243206 1.2987585 7.0493803 0.18135642 -1.5914743 -1.5630617 0.3351357 2.4083269 5.105635 -5.344163 -2.6374326 3.9309304 -3.6887329 0.608948 0.81293845 -0.4009996 -1.7095602 0.40050596 1.5938249 0.013157122 4.4791346 3.2824075 3.8797078 -0.89434195 -5.156497 0.05981336 -0.053509668 -2.9831293 1.2224514 -3.0610793 6.603699 2.8373878 -2.6288326 -1.1721748 -2.2178037 3.0894296 1.5076259 1.2842749 -0.1308959 -2.402377 5.142057 4.4160013 -4.532115 -7.2197104 2.9351804 -1.4272164 -3.9771862 -0.85121 3.1873846 1.9536206 -2.730562 -0.89616185 2.8858008 3.1749854 6.0350456 4.691576 1.3084579 -1.1083221 -3.909221 1.464715 3.6585865 1.7278528 1.988837 -0.72559047 -4.151695 -2.8275785 0.7427318 3.6167672 -0.683024 -1.7413727 2.7173412 1.9417734 3.439154 2.8657274 -0.18926406 1.2182069 0.7408273 -2.0594769 2.689824 1.4080118 -2.3498087 -1.0648503 3.6232922 0.32775575 -0.56263983 -0.11131196 -2.4052756 2.3576925 -6.790064 2.0742025 -2.4325137 -0.5726031 -4.6831474 3.1493886 -0.30937582 1.3448695 -4.288318 -0.8701558 1.4616526 2.8291764 2.7115684 -1.5709292 -0.30342686 -1.5981399 0.61099225 1.1777163 0.057072833 0.5979579 -0.47903463 -3.0498018 0.37938473 -0.2937446 -0.6771788 1.4575877 4.263281 -0.56536144 -2.0132153 3.2291675 -0.21218342 2.7944653 1.7963725 -3.379933 0.6554968 -0.21339867 1.379164 -3.7426095 -0.98104763 -1.8791602 1.5322411 1.3489064 1.209426 3.1540737 1.8620186 -1.3351396 -3.624785 -0.47256586 2.0580313 1.8355131 1.1222582 -0.058964297 -0.37331536 0.39547482 -0.35429984 -0.21498865 -2.4928591 -1.8391118 0.7659018 -1.8937978 2.5490713 -1.5406795 1.069828 -0.114009336 0.41165915 -0.8920643 4.311925 -1.65981 1.3600096 -1.9911166 -0.5106596 -4.370797 1.2926925 0.9781829 2.706817 3.3328102	5-guanidino-3-methyl-2-oxopentanoic acid is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which C-3 is methyl-substituted and C-5 is substituted by a carbamimidamido group. It contains a guanidino group. It derives from a valeric acid. It is a tautomer of a 5-guanidino-3-methyl-2-oxopentanoic acid zwitterion.
53262382	-8.149287 16.925291 10.187813 -2.285378 1.6044974 -49.62611 6.1971397 -0.8878661 29.713549 11.874722 -0.23561946 -12.368496 -23.433413 13.937082 12.902936 -8.049959 13.23925 -22.971914 -58.42971 28.427326 -14.47424 -37.886116 -28.854853 -13.030561 -21.381315 4.8976426 7.841719 15.762168 3.5299556 -15.477922 6.528973 -5.5840187 7.620244 22.246044 41.3636 0.8265525 -13.527826 26.120314 6.945597 0.7133322 -26.672264 11.001636 -4.710339 2.825965 -8.002686 0.010315258 -2.5408168 19.049047 -3.1829169 53.033337 18.5934 -8.17049 25.99339 5.496476 38.74777 -0.47397536 -9.583048 25.334522 -9.66258 -6.7043347 11.787807 -18.218752 3.5369139 13.483818 -16.408962 0.56749904 12.313633 9.620561 -1.575047 -18.241774 2.0747063 11.816929 -27.264622 10.333206 -0.932297 -17.097685 -43.855442 27.399525 -1.4887445 5.8846593 -24.674603 -18.40735 -14.629795 7.724292 15.049676 -6.523662 22.716204 7.2944903 21.127022 -7.991866 -3.2994545 0.40588593 -0.96596014 10.5493555 -5.3614826 -12.462158 22.057238 7.1722097 -0.3424676 -9.191832 24.986296 -1.8260735 -35.17887 -1.805527 21.772589 9.777536 -4.446481 3.1498098 4.5492487 14.019638 -19.125572 15.661154 8.821245 -4.783654 36.607624 -24.28679 -10.831946 14.156237 25.458412 21.262411 23.22514 9.024055 -28.536446 -9.107281 18.225801 -48.785664 41.790325 20.80358 -30.466932 20.91462 0.5941446 11.912423 -32.81014 43.519073 52.6593 10.92728 12.117442 -9.023354 41.457676 34.658733 -21.010374 -0.9953907 9.368572 12.5252695 56.067787 -21.296556 -19.09254 41.9226 -32.182266 5.3314447 21.23694 10.840214 -24.721989 10.752609 1.0514326 13.568439 46.66242 26.25279 50.980545 -10.637281 -47.569817 1.5586449 -23.490435 -1.8561151 15.391734 -7.186207 69.78789 19.952816 -29.356169 0.20508492 19.813131 28.200945 21.734015 -5.6973276 -8.551853 0.28678805 34.977757 33.895496 -8.552805 -6.5370207 -26.394377 6.016215 -24.429607 1.4132893 2.7797074 -8.794992 6.7665753 -20.086456 9.6668825 -1.7481596 17.230745 13.219872 6.5685735 16.927792 1.747447 18.54979 5.056915 2.6568902 5.746672 6.541161 1.5689993 -4.7072296 13.709818 34.51263 12.975525 -2.815673 -4.7993155 1.828046 -1.2492272 20.26219 4.787976 -6.9841013 -18.452787 -10.015442 -12.670029 21.599663 -6.607784 -0.13082671 12.787498 -14.428951 -5.5691 -0.35183987 -3.085332 24.650425 -11.059765 -23.447765 -24.207722 9.442992 10.269206 14.186168 -0.8056539 6.469084 5.6575146 3.0085251 -5.3177423 4.272643 26.30985 -2.6408153 -35.76298 -15.6130705 -6.894244 -2.0102732 -0.22193095 -7.806997 20.594074 5.962321 4.3765683 -17.725405 -7.5294795 -4.497076 9.180827 8.542707 -15.906967 13.776284 15.449523 20.172884 0.5957221 -36.78002 -15.777647 8.960239 -16.862234 -17.754736 6.46307 -4.116168 5.2527523 -10.652248 17.42397 15.761674 26.797377 -6.78114 3.027449 1.422203 4.099277 3.4206078 38.602196 34.953056 -4.8364763 -17.205236 19.07165 17.09662 -0.024246514 -6.071647 6.6180515 1.2090108 25.487925 -23.208523 -14.302616 -8.863164 30.911098 8.331196 15.016135 -15.704398 43.824806 -4.3448944 11.547422 -39.127373 -6.9308953 -8.9274845 21.990387 10.096213	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino hexasaccharide made up from alternating galactose and glucosamine units linked by alternating beta-(1->4)- an d beta-(1->3)-linkages. It is an amino hexasaccharide and a glucosamine oligosaccharide.
126843478	7.6296053 8.819409 0.6943065 -4.616395 -5.7720227 -15.338899 -3.7187667 0.35102135 6.1322536 10.447073 5.945417 -8.707558 -5.477812 10.2945 1.7122769 -0.7207635 11.381265 -5.216978 -16.519186 10.30476 -11.012224 -13.54683 -12.737023 -4.560915 -13.990412 4.6001115 3.676972 18.560738 -0.6350773 -8.256626 1.112864 1.815058 -0.8894879 10.918804 19.221472 -0.6714984 -3.2748306 8.221321 -3.8436654 3.2095218 -10.920794 2.7365391 10.35572 0.5622993 -4.0344143 -2.2586863 3.1721656 1.0927273 -3.7488694 13.724049 9.279876 -4.9239106 8.860181 -1.1661364 9.494551 6.761096 -0.020204589 9.646604 -3.0172007 0.08627895 7.891492 -11.147855 -2.5102763 13.032262 -7.2245016 -1.2929301 4.631183 5.9942627 4.0476 -7.933956 -5.0639005 6.0035186 -10.174107 0.82554483 3.1566057 -9.535108 -10.592763 13.384935 3.1182947 5.5476317 -7.912282 -6.238332 -3.6590645 9.4862995 5.268225 -9.562457 8.206938 -2.1635032 14.73618 -6.662692 4.755587 -2.2719166 -4.416099 4.6382394 -4.5128508 3.5943797 2.3760648 1.8368211 -3.7317946 -3.9382887 5.1773376 -10.003236 -14.703705 0.38837042 8.370581 6.680007 -10.001988 -8.647339 -6.470708 10.518828 -11.947073 4.7239847 7.887713 -0.49818665 12.649489 -9.9506235 -1.6147918 2.1805854 10.957747 11.074678 8.316526 3.2152917 -8.35353 -5.1492786 8.438422 -18.698103 17.077433 8.499471 -10.548559 11.042487 5.2118 2.536387 -14.555192 7.8233924 16.625172 3.6581256 9.514273 3.1180303 15.377263 11.753736 -9.192118 1.0325286 2.6048465 7.0148416 9.079627 -8.346587 -9.201268 12.34524 -9.383883 1.6922066 -0.47232822 -0.054810844 -9.562716 2.5994523 5.577502 -0.32666767 13.514906 7.7423615 14.291917 -5.457046 -17.024508 2.8266237 -9.409053 -5.944249 -10.487968 -5.8206377 20.70662 5.843048 -9.667608 -2.3455582 0.92651296 8.269286 3.702953 2.1123285 -4.37187 -2.7259264 5.020985 15.113849 -4.2538466 0.35073024 -5.0315423 7.3335466 -11.7887535 0.83524776 6.019804 -1.5624334 0.5544778 -4.6972985 4.793432 4.8177333 11.569344 11.435541 6.6800747 -4.5317264 1.516417 5.4546943 8.491237 2.4937122 3.2531698 4.434366 3.0193253 1.7965546 9.558124 13.705756 6.8178697 5.5298653 3.4626539 1.6592759 2.6609132 10.820846 0.5924741 -3.8486912 -9.238555 -7.7713084 0.85934955 5.9744277 -0.2796121 -5.8704634 1.0206476 -1.2301975 4.497025 -6.9744616 -5.781461 4.65786 -1.4172128 -10.9395275 -8.565612 2.2914157 -0.28138518 8.706555 -0.1683409 -0.26534793 4.4084387 0.45111972 2.5122516 4.91879 10.2345705 0.4959572 -4.523879 -9.882505 -7.7213454 -2.9039216 -5.2566357 1.7260783 -2.220073 -0.029892646 -0.81381226 3.5392964 -4.434288 -6.5984983 6.614105 1.9677005 -5.5613623 6.3706465 2.4696977 13.077493 6.9201393 -10.82198 -1.7046444 4.439101 -8.259946 -0.22606449 -2.9141164 0.023689702 -4.42567 -4.100452 3.8999135 -1.7925574 10.706468 -1.5141329 -3.2463944 -1.9639292 -1.7523133 7.467934 14.705497 4.5342197 -1.5062392 -6.7141666 -0.52135426 -5.6542354 -9.0598345 -5.1976757 1.7072089 -0.5216094 4.2924366 -11.353988 -14.379813 -5.840046 14.971232 5.5238066 6.2759094 -3.910964 19.345394 -1.5722193 -3.08032 -18.161049 0.5128157 -5.5777974 6.2180467 6.8327894	Lithocholic acid 24-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of lithocholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a lithocholic acid 24-O-(beta-D-glucuronide).
71581164	10.702053 24.99123 7.5879316 -11.59253 5.1531363 -26.261763 -9.186606 15.68124 -3.155088 18.962372 27.017155 -17.18587 1.9453244 8.812816 7.3560796 -13.28059 8.906349 4.708585 -38.072594 12.923198 -20.70495 -17.618635 -16.96236 -21.897074 -20.53642 12.079078 5.305165 24.944672 -11.362219 -18.792168 -0.9107404 -7.082457 -1.1802169 17.702065 29.129454 13.322476 3.6090522 25.483253 -0.37025222 9.291564 -11.402471 -8.834204 -5.4222536 -9.019759 -22.960896 3.6267915 8.014479 0.92125225 -6.587461 10.170435 28.728783 3.5187733 19.424814 14.693078 20.177769 -10.301795 1.2571223 -1.3575083 -8.873623 -14.861671 6.151304 -18.808083 7.250493 21.812069 0.54008895 -0.108264916 9.075531 1.2537894 8.882527 -7.0840826 3.829239 4.8084292 -21.220306 8.033511 -2.395134 5.3011875 -19.8133 13.522587 9.468487 7.0251217 -10.749408 -9.469388 0.9130294 15.779107 4.315846 -2.3120267 11.112927 7.5431376 23.335356 -15.466088 -1.9859401 2.19191 13.263023 -0.106228665 -9.941223 -0.5154176 13.988543 -0.38762325 7.1871448 7.337889 12.792996 9.479 -14.202157 -1.4632862 -9.648385 1.8521166 0.8736646 -1.4296881 12.081226 26.886457 -21.660275 -3.1836307 -20.366488 -6.5340686 14.213571 2.73072 -9.438641 5.859942 18.994297 19.339764 30.474174 -2.9777024 -20.901407 0.5078146 19.682251 -38.093243 34.708458 26.094973 -5.6501 28.969528 20.280905 -7.360788 -19.726536 19.398233 29.874866 -1.7281798 11.704239 -0.51384985 33.67257 18.071411 -2.6526818 -6.108421 7.014924 19.450872 32.523903 -33.174625 -7.075323 33.614273 -27.830235 1.1972979 13.629767 -0.33225435 -29.69587 3.0210824 -7.763124 5.9513083 16.443916 26.50903 32.7501 -12.759567 -20.841763 7.71855 -20.963167 -14.381713 17.402985 -10.101173 26.318413 19.96661 -20.28598 3.6371558 6.9328256 17.196306 9.914334 -4.04895 1.6896496 -4.976302 31.621483 11.082115 -4.403657 -9.390029 1.6885791 2.4854693 -9.56678 -3.6532838 17.18104 1.8606131 -5.9807525 -4.3738966 7.093443 5.419191 14.814778 20.794294 2.5291119 -4.1042924 -5.2103457 9.05977 7.171374 -0.045730498 2.0453227 0.9342364 -8.838766 -9.09765 12.590731 16.345211 5.9275827 -0.84529626 3.314508 -7.3377495 15.16186 10.186674 -1.3973382 5.184096 6.6939406 -4.4655457 2.2139554 7.2811017 -2.6109865 1.1755815 17.30257 -3.828075 -5.615245 -0.21654056 -13.782383 9.291515 -29.14831 -6.090742 -10.446236 -2.7453148 -3.1457748 2.4593334 2.5682437 13.909852 -6.0974884 -11.192122 4.2593617 2.3070114 26.410624 -7.249134 -7.9649277 -9.195338 5.222511 -1.6923848 0.40384233 -9.1510935 11.745536 3.5537853 1.6408708 -5.5403695 -6.383699 10.030277 20.602598 8.78795 4.9487743 1.2645279 1.5549517 3.381072 12.536748 -20.566591 -12.799662 -9.530314 3.1379166 -11.385217 -6.2496357 -6.934786 8.880842 -2.6920645 10.776988 0.056200624 16.899656 -7.9724784 -4.954427 4.430121 13.74539 1.1879891 19.037275 15.681482 -0.9836705 -11.1442585 7.8504653 -0.82456625 -2.9998987 -1.6074001 -12.118542 2.396344 19.21443 -0.98774815 0.74304926 -11.831695 12.971821 1.9675479 19.673143 2.398739 17.884275 -6.649693 8.2328415 -16.433231 -0.8058566 10.030081 5.9691143 8.571434	(8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA.
56927945	6.9567943 4.5189443 -0.326983 -2.5591323 -5.438362 -0.9898038 -5.9826097 0.02229938 0.062577665 7.8868384 8.138158 -4.8885365 -0.21815842 10.19818 2.1206207 -0.21597297 12.063472 -1.5074971 -4.3054 4.2048883 -4.1617117 -7.951828 -8.838003 0.37896597 -7.869599 1.4509001 0.17589852 12.080384 -1.5058961 -5.2752094 0.87605095 0.09888317 -2.1402142 5.290212 9.61162 -0.9681193 0.10405954 4.5464125 -4.2375445 1.4565538 -5.870442 1.8099356 14.616615 -1.1226275 -1.57475 -1.4574631 1.6477662 -2.5161254 -4.477243 1.104666 7.51038 -5.443101 3.781763 1.4979292 1.1026845 8.891811 -0.22883345 7.144524 -1.1482291 0.10299489 7.7784996 -5.7906303 -4.845667 11.6865835 -2.4431794 -2.5950668 1.7178137 1.9690012 3.5548208 -3.641541 -2.7863 1.1446902 -5.972595 -2.6263885 3.4777944 -3.2106006 0.32268724 9.353193 3.9133813 4.916896 -3.4964814 -2.745539 -0.3859636 7.310123 2.9629476 -5.0257807 0.72100073 -4.0400186 9.526404 -2.5888414 2.6268156 0.49721563 -4.016089 3.342424 -2.6224608 4.6339474 -0.6761629 1.1002868 -6.4003816 -1.689549 2.128333 -9.213165 -5.630917 0.7931544 2.221478 4.9112434 -5.4036407 -9.1845255 -2.3766623 7.0484424 -5.9614654 4.087786 1.9802625 0.33387166 5.135268 -3.6269968 -0.96956944 -4.295176 5.604112 6.65973 2.462675 2.5567958 -2.5104845 -2.320767 7.9311056 -8.874597 6.4923215 1.4818769 -1.3171006 5.71117 0.355426 -0.14866987 -9.4837885 0.81414056 7.0978293 3.8118005 3.1374574 1.8878826 8.522867 5.6104493 -3.7157083 -0.29280418 1.9668674 4.9808707 0.37796038 -5.993785 -5.5611796 4.8567433 -2.6071696 0.04118851 -6.2401066 -1.1165124 -5.561938 2.2250617 6.011995 -1.647091 2.1090593 4.805461 5.7881413 -2.591741 -3.9163783 2.5047836 -4.615109 -2.9194813 -9.720402 -0.4870888 5.647706 1.8889486 -4.066364 -3.030003 -0.023987338 3.7467158 -0.48650908 -0.44351554 -1.4183898 -2.1147163 -1.9906514 4.576364 0.10789272 2.7135901 -2.1211095 3.8576243 -5.629723 0.0985924 5.375064 -1.1163771 -7.15266 1.5704154 1.3921754 1.8079541 8.279657 5.0417895 3.952515 -5.6730137 1.1530215 1.8575455 7.6161532 -2.0656202 2.4367409 3.2068303 1.3908921 1.3755577 5.3842115 8.056973 1.8565433 2.7230563 5.6317706 -1.4280057 2.9925687 5.643134 0.51378304 -0.8271065 -5.3329287 -6.498234 4.4979234 -0.37784317 -0.3040326 -5.2839446 1.1459529 3.9369307 6.0013866 -2.7521677 -4.6888623 -1.1024722 -0.94599247 -7.4716506 -1.8915571 0.6885512 0.38677636 5.5925937 -2.5539281 -0.7119183 5.086612 -4.464604 3.5697622 3.6571064 3.2249668 -0.93458825 -1.0981699 -9.143947 -3.033345 -0.820639 -4.835168 0.25120503 -6.100795 -2.0921888 -0.26978195 6.5858374 -3.7835052 -3.7317364 2.3923542 2.7938714 -0.9386193 0.50331146 0.84853613 7.266232 5.6830945 -4.4694386 2.6040227 -2.6701934 -6.326909 1.7819083 -5.9194374 -1.9363626 -5.9720187 -4.6515765 2.7698026 -0.7841984 5.617354 -1.7974712 -0.46766302 0.04962991 -1.8720447 11.012904 3.8061652 -3.0957985 -0.93453026 3.4224966 -3.1893423 -6.28775 -11.707001 -2.829938 -3.00712 -0.0555067 -0.39585963 -5.5346327 -9.947581 -0.6417197 7.248839 3.5126612 6.1657763 -0.27956158 10.584717 4.847508 -3.5528667 -9.232542 0.8514472 -2.9870393 1.6606151 6.3359137	9beta-pimara-7,15-dien-19-oate is a monocarboxylic acid anion resulting from the deprotonation of 9beta-pimara-7,15-dien-19-oic acid; the major species at pH 7.3 It is a conjugate base of a 9beta-pimara-7,15-dien-19-oic acid.
5281932	-0.5775585 1.6912112 0.31453678 -1.943702 -2.9990935 -5.6608047 -0.90010023 0.47510874 -1.3615263 2.1115232 2.4940903 -2.9537275 1.7631404 -1.0533688 0.3184836 -1.201837 2.999167 -0.18565847 -4.9651494 3.036619 -0.56734324 -3.485267 0.2921647 -5.747208 -2.1452518 -0.17635028 1.6372906 5.166672 -2.0895762 -3.8730714 -1.6085786 -1.5040761 0.8877869 3.822404 2.5325115 3.8275018 -1.179417 4.1651263 2.214912 4.560028 -1.8044269 1.9704465 -0.3854741 -1.2588288 -2.4439762 0.3885829 -0.17192978 -0.15505847 -1.2220048 1.8907397 3.7930174 0.31606835 0.7349035 3.1168294 1.9180541 1.2338235 0.07413993 -0.09989487 0.1108733 -1.9724948 -0.016204908 -2.5079482 -0.17056656 3.6060212 -3.2366304 1.5090225 1.7695901 1.5718467 3.0274632 -0.1305499 2.823323 3.601473 -4.4553766 0.19478457 -1.999327 -2.4156508 -5.4511356 2.2200186 1.3597221 3.3890648 -2.88626 -3.4246857 -1.9207783 2.9591835 3.1500177 -2.4580336 -4.0059824 0.9372245 2.0967827 -0.2756932 -0.45162666 0.5067457 2.2532248 3.9402387 -0.80924463 0.1707708 1.863454 -2.989902 -1.2079321 -1.1593956 2.349639 -2.0776045 -3.1042118 -3.2608528 -1.9476361 0.26659468 -2.010981 -1.9226344 0.26616934 3.521068 -0.20673935 -0.905614 -4.6368704 -1.2739996 0.4678273 -0.33090758 0.34518307 3.6680865 0.9211404 2.5667725 2.2549038 -0.7285214 0.10024985 -2.0890367 1.3315362 -4.3357716 5.1858582 3.4492588 -1.7288991 2.1761222 2.18439 -0.32509497 -4.9287753 4.046736 3.9795732 1.2277198 -0.63358086 0.49938917 7.6224585 2.6623273 -1.4574273 0.110764794 -2.0956657 2.488138 4.956524 -7.141136 -2.7115662 2.5944574 -0.8010943 1.3959444 -0.2371754 -0.61867785 -3.0784132 1.3137463 1.2911879 1.4830289 3.977397 2.3952823 5.644902 -2.386422 -7.0104403 1.0378848 0.45765573 -2.3889964 0.63481355 -2.7129772 6.3498516 5.172861 -4.3623595 0.96294624 0.82208645 3.3996575 1.7060592 1.9325601 -0.24143855 -0.21780753 5.804463 3.9710796 -2.3297918 -2.98026 3.080662 -2.5972788 -4.957261 0.73470837 1.9733927 0.69922256 -5.092816 0.6685968 0.6709379 0.8003923 3.5040119 3.1454117 3.6015282 -1.1779786 -0.6602038 0.780562 5.9593387 0.692188 1.3299879 -0.32767797 -4.110258 0.8950631 0.9153551 3.5119286 -1.2537314 -1.6125602 3.297521 0.62991613 2.1448224 2.4647574 -0.33818772 0.83806753 1.3651628 -2.525989 4.659343 -0.33062312 -3.180043 -2.3310556 4.203552 0.55972 0.1366674 4.1094966 -4.289144 3.3480427 -4.998748 2.0205104 -0.95534486 4.3417215 -1.6608196 0.75311565 2.3037577 3.0560613 -3.546083 -2.1710243 0.23853365 0.51290196 1.542193 -1.5792959 -4.834417 -1.5999883 0.37902918 1.5551238 -1.2491179 -0.094269395 -0.2656509 -2.7254515 -0.10534158 -0.06283277 -3.1222363 -0.3392366 3.9254832 0.3991855 -1.558394 -0.28432554 -0.052251123 -0.41402638 3.051273 -1.6664664 0.20368727 -1.9722006 -0.3620635 -5.260187 -0.39710826 -1.3204381 -0.37097296 0.79999566 2.4175692 0.07070977 1.4106557 -2.522229 -1.7886918 0.31103432 3.800516 4.146274 1.5439951 1.5574007 -2.161392 -1.2107176 -0.9873648 -0.6103212 -4.9672103 2.232367 -0.13373056 -0.85455775 0.5263459 -0.45444041 2.2970161 -0.7907831 1.5062114 -0.15847737 5.897975 -1.4074755 2.165896 -1.606049 -0.21737659 -3.1607902 1.2999787 -0.32096925 4.296373 3.8257043	(2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid is the 2-(methoxycarbonylmethyl) derivative of fumaric acid. It is a dicarboxylic acid and a methyl ester. It derives from a fumaric acid. It is a conjugate acid of a (2E)-2-(methoxycarbonylmethyl)but-2-enedioate(2-).
131801238	3.7505412 11.2239895 5.1757674 -9.149656 1.1598485 -10.110537 -3.847001 6.8368564 -3.9528024 5.475147 10.695802 -8.736748 0.5146915 -1.935556 -0.8990383 -4.6474037 0.656815 6.31825 -15.28919 2.7581265 -8.0577965 -5.807062 -1.7017174 -13.872133 -6.1099954 6.8678937 0.73587567 11.583126 -7.1866508 -8.556667 1.1714803 -6.872855 -4.159076 7.419367 12.708907 8.061564 -4.2922277 16.452003 -2.623186 5.8191166 -4.03851 -8.577833 -2.572061 -6.3186865 -12.4534025 1.5121751 -0.6487481 5.026922 -2.3366246 8.202053 11.51018 4.4650164 8.424732 5.7952795 7.647552 -9.031309 1.6113715 -0.040250808 -3.0548172 -6.368374 -0.5214714 -13.345212 4.05917 15.610546 4.8105936 0.93837786 3.2998142 -2.7086222 6.7389917 -2.4040427 0.25228342 2.0243437 -7.619038 6.369617 -3.758184 1.7331978 -5.321953 9.111721 3.2280195 3.6879122 -8.133707 -2.6487489 0.27171588 6.9839745 2.4922519 -0.8278182 7.4171014 6.716043 16.957016 -7.4353194 2.061607 4.717276 6.7759423 -2.2318954 -1.5071784 0.7455175 4.7071157 -0.25046772 6.589007 6.5700607 8.880442 5.770037 -7.9734564 -2.8758378 -10.226312 3.0252118 0.8368548 1.43291 4.683042 11.174234 -6.8733716 1.9044904 -10.973479 -2.7292907 4.6352468 0.91099524 -6.5471067 4.068829 8.359739 9.698612 15.31491 3.9171464 -10.042587 -0.574932 6.8289886 -19.626534 12.389808 16.677639 -0.5369849 10.693992 12.792062 -5.6418824 -7.6716585 7.490171 12.730515 -3.1160793 5.132581 3.3062592 19.344666 2.8339055 -8.151396 -0.43689233 0.10022985 6.6608067 16.956438 -19.885918 -3.7790017 16.704498 -12.057172 2.318305 4.9169774 1.4152551 -12.496415 2.344351 -4.3157153 5.0888357 8.850973 15.551039 20.015188 -3.217466 -13.841951 2.6640904 -8.107021 -8.71476 10.073944 -0.9966731 11.501944 9.317358 -9.0464525 9.654147 6.91467 12.013239 0.3880171 -0.61988044 -4.599319 -1.2911215 19.646084 8.3389845 -10.38855 -14.041724 -0.31763345 1.6725818 -7.4592185 1.8660609 7.9129148 4.6429086 -0.41544527 1.0595225 7.0772266 8.639371 3.6108835 17.804443 -1.7381102 -0.86501414 -0.83267343 2.6622686 4.7000732 6.5292535 3.0477161 1.833534 -8.383754 -1.2990996 6.225455 6.92305 5.2039413 -5.994494 0.0062693954 -0.91935945 1.9175426 3.9677927 -4.17424 -1.2206931 3.6352348 -9.380968 -2.4521322 -0.15388937 -6.0168085 -1.1554419 14.927829 -4.757028 -4.931415 7.1067805 -5.706078 8.142119 -21.616179 0.60824 -7.516395 2.0870416 -6.5982246 7.317194 2.914421 5.1991525 -5.4968443 -6.901156 3.021709 -0.84524167 15.628601 -0.9359759 -8.45514 -2.0754633 -0.019494116 -2.5578003 4.2917485 -5.8308487 8.186008 3.996855 -0.30495083 -2.4109364 -3.308929 10.460219 8.358673 0.5044182 -0.4453798 0.9135491 3.402106 -4.046341 7.878271 -11.374213 -7.58465 -2.961243 2.9163525 -7.427291 1.3520633 -5.0221286 8.872602 -1.0457783 2.2339957 -5.2312517 10.066384 -6.5617237 -4.466209 -1.6927042 1.4414542 -0.3502484 6.8176775 18.096159 -3.835892 -9.526849 8.609888 -2.797283 -3.4551146 -0.89861584 -5.5530324 -2.126311 12.727726 2.6470351 1.8031856 -4.146081 8.652225 5.0227942 10.381771 1.5419719 9.870817 -4.2530956 5.948169 -9.966669 1.3221594 0.91648006 5.28759 7.6771903	(S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-) is an anionic phospholipid that is the conjugate base of (S,S)-2-oleoylglycero-1-phospho-1'-glycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol. It is an enantiomer of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-).
46878526	1.008593 7.87058 2.6156814 -0.8179069 -0.35296476 -11.869227 -0.09648922 1.6619521 5.713406 2.5083025 1.8829316 -3.2215834 -5.2081947 4.119358 1.3963101 -1.5219798 1.7489473 -2.6433923 -13.278631 5.776836 -5.7953334 -8.943456 -6.934508 -3.2199757 -6.4590664 2.829598 0.85506773 3.4905853 -0.43102854 -3.9938273 0.3285992 -1.9156435 1.0037401 4.9853597 9.730656 1.4782692 -1.2746658 5.539036 -0.4547341 0.16651139 -7.477527 1.2274094 -1.5992293 -1.5333261 -3.4205995 1.4323202 1.3578354 2.4091325 -2.523937 7.7270665 6.5901756 -1.6157782 5.648131 0.950795 7.966176 -0.32634646 -1.151732 3.952681 -3.4333966 -2.121459 3.2398734 -5.232776 2.0402517 4.517304 -1.4155942 -0.10030511 3.7593436 1.711638 0.44142422 -3.7469127 0.79611593 3.850464 -5.453578 1.4816672 -0.022786587 -1.8394997 -8.387125 5.356934 0.47679156 1.6069198 -3.7983046 -5.4429636 -2.2527924 0.028269202 1.4835646 -1.6547129 7.382289 2.9595666 5.435315 -1.216839 -0.91022754 -1.7051815 0.21052623 -0.34630662 -2.0448804 0.53035563 6.560575 0.7903541 1.2241898 -0.9016928 6.1345196 0.8790511 -7.045632 -1.4864002 3.1920605 0.04456234 -0.5256613 1.9036433 2.3973994 2.607478 -5.1047583 0.3238446 1.3817352 -0.56515753 9.031219 -2.8599925 -3.471218 0.49936056 6.3704767 3.0004883 6.237575 0.86987853 -10.266941 -1.6569667 3.0381098 -9.3414345 8.290028 7.0271935 -5.5228195 4.993128 0.9390607 2.5293777 -6.589259 6.7927213 11.901836 1.1510124 4.772948 -1.7445037 9.181942 5.763947 -2.247874 -0.5936929 1.4944416 3.3206205 11.25686 -5.15844 -2.2319596 9.161832 -6.001336 0.68296933 5.336761 2.6782243 -7.172497 0.085830145 0.68822116 3.615591 10.15368 6.606333 8.9169655 -2.8773882 -7.82303 2.0325384 -5.2186275 -1.5528041 3.30115 -2.7241127 13.340277 2.1112592 -6.3171616 0.36913806 4.6559987 6.7250204 4.3268814 -2.4715352 -2.0169938 0.44217673 8.415631 6.6629252 1.3032774 -0.7802807 -5.522218 0.62124234 -6.0164156 -0.6925034 0.59719074 -1.99331 3.247236 -3.3120515 3.0532207 0.5565081 3.3227034 5.6681147 1.5784544 2.7434027 -1.1774812 3.5429173 2.8949797 1.0820082 -1.3434685 -0.29028028 -2.0311685 -0.7063993 4.583236 7.1252975 3.8109386 0.92425746 -0.4842989 0.17389221 2.3824177 4.89174 2.0915415 -0.95529103 -3.9634497 -0.62149316 -3.3482478 3.037655 -0.5560165 1.9633373 5.757117 -2.3037243 -1.6898198 -2.3307645 -0.81156206 5.897285 -3.8569374 -6.900313 -3.551614 0.87774825 0.6024076 1.0683297 0.111117855 3.1512153 1.0180337 1.428725 0.08316875 -1.6917475 6.9948673 -1.1148716 -5.1709423 -3.6976721 -1.1314929 -1.2368435 -1.4753631 -1.970562 7.8387504 1.1751189 -0.34096575 -1.9651666 0.11901574 -0.8459176 2.9637513 1.604365 -2.272468 3.2793224 3.4449453 4.36584 0.3919633 -8.293221 -3.0873537 2.1958344 -2.1310241 -1.8661727 2.4900112 -0.1428611 2.4527276 -2.1569235 3.034137 0.65667605 4.6348267 -1.815094 0.78643966 2.00072 0.8719782 -2.0112362 9.072089 9.47758 0.44120136 -6.319184 3.0912516 3.7708864 2.725898 -2.847321 -1.050652 -0.16036528 6.181711 -4.8326125 -3.189918 -2.6147413 5.22256 1.6300831 3.3501966 -2.618353 8.974166 -2.9117427 1.6148515 -6.877185 -2.7861845 -0.7361163 4.8525143 3.4417088	D-glycero-D-manno-heptose 7-phosphate(2-) is the dianion obtained by removal of two protons from the phosphate group of D-glycero-D-manno-heptose 7-phosphate. It is an organophosphate oxoanion and an aldoheptose phosphate. It is a conjugate base of a D-glycero-D-manno-heptose 7-phosphate.
129011045	-7.8667374 9.935079 0.5920296 -2.978694 1.5193127 -28.919277 3.3093348 1.4463778 10.516278 10.0151205 7.8372793 -5.4908075 -13.778819 13.327909 9.750936 -4.4092717 13.127275 -13.401904 -42.735172 17.38496 -14.072636 -28.090794 -15.578597 -7.3397684 -16.77804 4.028045 3.9086957 14.197863 1.6461807 -13.493547 4.5248313 -5.30993 1.372383 17.65507 33.614452 7.8447695 -7.1202226 20.887886 0.62798345 3.9798903 -15.551873 1.3125561 -3.055591 -0.90731096 -7.51118 -3.6532743 0.58024734 5.691494 -0.23366211 34.755398 15.662367 -4.3288083 20.78953 0.008288607 26.558197 3.1446638 -9.687279 15.607093 -9.281567 -0.06785801 6.2543707 -9.622123 2.8961177 13.784218 -11.582903 4.740157 9.232997 10.871581 5.6464343 -17.171412 1.2511287 7.474283 -24.15601 9.405582 -4.066238 -8.996118 -32.23844 18.739874 2.260013 12.773662 -26.629639 -11.4499855 -5.4586644 9.104723 10.523408 -7.491259 6.184047 -1.375372 15.167851 -6.553826 -7.093435 5.281997 2.2559342 8.231964 -7.708447 -6.891472 11.065168 1.0219684 6.320008 -4.4643292 18.64952 -4.9526014 -19.800404 -1.959047 12.633844 8.137561 -3.6192126 -6.192003 2.5813472 9.725365 -19.670408 8.448152 -2.621481 -3.1132424 19.48888 -14.292624 -3.9536788 12.410048 16.148287 12.703021 18.3527 6.8903418 -13.949617 -8.943164 14.645151 -39.53099 34.60815 10.590954 -22.846357 11.902623 4.8112073 2.1158524 -24.520052 32.112595 30.43807 4.8108315 6.5988536 -9.745285 26.724064 25.472172 -8.770294 -2.7713275 1.2780057 9.970931 32.510063 -13.133265 -13.030327 30.839207 -24.312708 -0.6890492 14.071307 6.8765364 -15.397318 9.306077 -1.7171636 5.874017 28.21312 12.75528 33.477585 -12.355878 -33.612545 6.5036945 -14.3149395 1.1442239 14.437276 -2.4645646 39.6047 21.40048 -22.26677 -3.664214 14.99571 24.046274 7.7909427 -0.50542766 -5.2541585 -3.6716957 21.731106 18.548084 -9.099613 -11.225349 -14.554598 1.5449693 -16.059313 0.63155156 1.0891167 -7.9129677 -2.9486167 -11.069021 7.176253 -0.27455154 11.645912 12.026033 7.1818795 9.972179 2.1979654 7.909761 5.2339287 1.2701998 7.1850295 5.3400617 -3.949927 -4.1941786 12.383992 25.660114 7.4165425 -0.28751436 -3.2988734 4.782891 1.1197886 9.036291 -0.7178391 -6.017239 -6.5308022 -12.014775 -8.04936 10.306688 1.4582405 -0.8573518 5.8742223 -9.400749 -4.835345 4.980899 -4.6565294 14.645901 -10.249076 -10.771434 -17.15493 4.9510326 1.8160964 9.583549 -3.2938662 3.8503096 0.38236558 0.06354569 -4.2268267 1.311791 15.675067 -6.098797 -23.978634 -9.643603 -6.3056087 -0.53095824 1.0787822 -8.232637 13.65663 6.8569016 3.5400467 -11.129549 -6.363532 -2.3341515 8.369499 4.474276 -5.7891283 12.929779 8.927567 8.226735 6.5241165 -23.959707 -7.051084 8.772186 -11.740904 -7.3750706 -2.2452686 -9.921819 3.3700912 -4.8637967 13.353565 8.8857565 21.437243 -0.56543845 -0.44829035 -6.0677404 5.223512 0.7307215 17.216736 18.429188 -1.5527964 -6.8141174 16.329777 10.186614 -10.104531 -4.385275 1.943692 6.9776926 16.26135 -10.989077 -8.141433 -7.6895347 20.659931 8.572738 8.816168 -11.306861 24.716421 -4.8621693 3.3356826 -21.476593 -5.2638774 -5.315433 10.378322 5.664781	Alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside that consists of four N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a tetrasaccharide derivative and a methyl ester. It derives from an alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo.
5463350	3.621993 9.959534 -3.7195637 -2.9466343 2.3846905 -6.7051105 -13.048243 3.7799604 -10.830273 7.9912105 11.081872 -8.4688425 3.071333 12.537626 7.8806677 -6.329088 5.043109 3.435073 -11.264312 5.0006533 -5.6649237 -1.9665439 -1.1415918 -6.114621 0.56380254 0.29643515 -1.522427 10.434277 -2.3687832 -10.242009 -2.381667 -3.3207433 0.96241593 2.874119 3.0925117 4.633693 4.266866 2.8155615 0.24940868 -1.0726795 -2.4387832 0.84027374 6.8330407 -5.3692904 -2.6787632 0.44917357 8.898696 -5.436399 -1.6104131 -1.9504179 8.914167 0.37011176 5.5579076 3.2570415 -5.82839 -2.27198 -5.8964367 -6.898031 -4.641225 -1.3806821 3.178812 -1.3004167 -3.0027432 2.3078303 0.3439917 3.7664917 -2.790367 -1.4849461 -3.0588233 -0.03983981 1.2983581 -0.84425473 -2.636238 -0.58698845 -1.3633586 -2.503394 -3.8928714 9.330925 7.761197 8.6981735 6.3465014 -1.86906 2.075002 4.470943 -3.6126382 -1.2523551 0.35119542 -5.2564673 10.678954 -3.834198 0.82625407 -6.4479313 2.0217943 -1.9751215 0.98188984 3.9994373 -2.2908618 0.49564618 -8.839259 1.3726335 -4.9394503 -5.6557617 -4.8826785 0.4393931 1.1399881 4.1139627 2.4003847 -5.06743 2.5386617 3.5752635 -3.9159057 -2.9444711 -8.680188 -6.5792155 6.665077 -1.2732964 2.5564685 3.4643483 1.0599211 9.870114 5.3694124 -3.9172633 -2.7796993 1.5269138 11.126845 -12.848165 6.6918645 7.842269 2.2031212 5.078134 7.9958634 -2.0855799 -9.283299 1.5037303 7.8194423 4.3989234 -1.2222593 -6.456077 0.46196675 6.970133 -3.2428055 3.6296086 3.6953342 3.2877393 12.582752 -6.68613 -4.650681 3.163758 -5.7334657 0.3934052 10.137553 -10.084735 -13.968839 2.6245644 -3.6356385 -3.5786986 -0.6742847 1.0529895 4.104781 -7.704656 0.15866536 0.95319325 -5.652431 -3.7868896 9.069578 -1.0687549 11.15998 6.68303 -4.2405286 -2.000648 1.2032993 2.230782 6.1496263 2.3411293 4.6358986 -1.9902073 6.125299 -1.5014672 -8.423746 0.8116851 10.170548 2.5223992 -8.05535 -6.606766 4.075363 1.041925 -12.9202175 5.3848104 -4.8446603 0.119940735 10.5768 0.20724396 -1.0114055 -2.0163722 -2.9873984 -2.358052 5.8668585 0.21029046 1.3270202 1.7293352 5.45004 -12.830188 -0.07268506 1.0254157 1.4067276 2.3606558 1.7521698 -7.903464 8.34851 1.2560086 -3.32579 11.317643 5.79896 0.8292351 7.244336 -0.25677362 -1.58645 1.0017053 -2.0936909 -5.1550994 4.9296417 -9.36002 -8.645403 -6.2867503 -9.040218 1.5048517 5.094636 -4.6521134 5.7614017 -2.4068663 6.3650713 12.226577 6.717616 -3.64672 -2.2452075 -2.4897377 -3.464193 -0.24284124 -0.43080267 -6.106199 -1.8394861 -9.634886 -5.7544174 0.9444752 -4.244234 0.6598449 6.168984 0.8779783 -7.7425222 4.412713 2.9040027 10.874796 7.863359 -2.245621 -2.7561343 -2.1911168 6.1542506 -0.83010876 -3.9601338 -12.75992 0.9339256 -3.571732 -10.052632 3.0182576 -7.3017488 -0.3931024 -0.7375717 -0.17808351 2.5049474 6.489117 1.9738839 -4.677675 1.442525 10.734739 8.74337 -2.7857206 4.02627 10.351999 1.8288982 -3.3893132 -8.788924 -5.523239 -5.233805 10.305673 5.65454 -0.3391451 5.175615 -1.3860401 4.9531283 3.402991 1.3591655 5.3165183 7.4255266 -2.9564052 5.654208 -3.3544557 2.756176 3.2827458 1.728882 4.5101542	Pinacyanol iodide is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a pinacyanol cation.
25202248	-1.0621529 2.4093566 -2.4444292 -2.2738667 0.66157365 -2.9528358 -4.8237596 -0.39106652 0.73354125 -3.048873 4.8436484 -3.2968798 -1.2446427 3.524481 1.6604273 1.790842 3.078911 -0.21980399 -8.2699995 2.5297325 -3.5536046 -4.2043104 2.0286484 -2.4931378 0.45051283 -0.038996994 -1.2452551 4.452774 1.1798639 -1.196994 -1.6708353 -2.5697541 5.946204 4.2984486 0.39206803 4.52912 0.6364474 0.28187925 1.3200283 -1.2147294 -2.6335037 -3.4176145 -0.17914234 -5.8730564 0.68847793 -0.4140258 4.3519845 -4.9603024 0.375475 2.348848 2.3228226 0.5599574 4.734665 3.4003808 1.3108926 4.1135807 -5.2142744 -1.7338804 -3.9219038 -0.9270245 -0.01949431 0.58926636 -0.021407314 1.6381965 -0.62360775 0.43422037 2.4556959 4.0959654 -2.3322592 3.4781716 2.8077192 2.349742 0.006622293 -2.2719784 -1.7137511 -1.9762294 0.30082312 3.744172 7.504888 4.858288 1.2605807 -3.1584396 -1.170638 -1.1235666 0.03450232 -1.3712642 -1.4227399 1.1875277 5.6811 -0.57702506 0.09454441 -2.4866674 0.24377334 0.92784506 -0.6590333 3.4817226 -1.5269914 2.3834357 -3.949428 1.1457167 3.9946117 -3.1873493 -5.5739307 -1.7278137 1.6153717 0.07768114 -0.39856267 0.480445 0.9551883 -0.473971 -1.5448657 -2.5820858 -0.59056723 -1.8821028 2.52249 -2.088149 0.71131843 0.36968124 0.01638329 2.4563336 2.861489 -4.1019053 -3.5394104 -1.6089976 2.8041766 -1.5187132 2.308854 0.7112778 -1.4807744 -0.007959992 0.977848 -1.7204956 -6.1795273 3.16416 6.1942554 3.930958 0.37061518 -2.421995 3.2845912 2.8849742 0.34688017 -1.5686519 -1.4687526 0.36751437 3.4464607 -6.1160855 -2.7152581 2.9250104 -3.558973 -1.8754843 3.3994222 -1.0044115 -6.4211373 0.3780495 0.4378193 0.5042783 5.808181 -0.98711514 -4.200743 -2.433295 -0.061411552 -0.17443785 -2.7115412 -1.4298161 2.8549361 -4.118664 7.8348336 2.720378 -2.6722195 -1.7554604 -2.134417 0.8628166 5.1387177 -3.741224 1.8306737 -2.5577056 1.723716 -2.9992826 -1.3514373 1.1610042 1.7198892 0.34566808 -3.916509 -3.1000206 2.2556515 -0.30049527 -4.7814436 3.2008243 -0.292828 -0.10374405 4.1747494 1.6697341 0.05636221 0.2798457 -4.863999 -1.3499898 2.1498537 -4.963866 -1.7124499 -1.8373964 2.4704003 -5.847301 2.8306487 0.89532685 -0.12679574 -0.1298989 -1.476334 -1.1939943 2.5700493 -0.7241986 -4.5536146 5.3671756 2.1036894 0.22461759 3.0945635 -1.4494654 -1.1102961 0.042125225 -1.6421714 0.37566337 3.243754 -5.173324 -2.4548166 0.18960036 -1.0712757 -1.1370072 3.752213 -7.7951326 2.7738545 -3.7496612 3.948825 3.8027468 2.7271996 0.7444072 -1.1907712 0.03887151 0.3347076 0.15906513 -0.9123961 3.054749 -0.24041516 -5.491547 -1.6087711 2.7071283 -0.66259354 -0.7810417 3.7896733 1.6708148 -2.475164 -0.45659322 -0.18339127 2.4836895 2.0454173 -1.598814 -3.1373308 -2.7268264 2.9460223 -1.1168733 2.7309341 -3.2531831 0.6518646 -1.1957542 -0.7280109 2.9295492 -3.979804 -0.9145019 -0.75341314 1.1463213 0.90045315 1.8525357 3.4788086 -3.0787315 1.5802126 6.9188995 5.5038157 -3.059672 2.410198 4.1958833 -1.6644539 -0.47951257 -6.4472675 -3.5637765 -2.98431 2.7026443 1.2341908 -0.06277725 1.977534 -0.88023347 1.3201087 -1.5280252 0.8594691 3.259873 0.8483078 -3.574338 4.149282 0.049341694 2.474119 3.4132898 0.22398677 0.5542155	2,3,6-trichloro-4-hydroxyphenolate is a phenolate anion that is 2,3,5-trichlorobenzene-1,4-diol in which the hydroxy group that is ortho- to two chlorines has undergone deprotonation. The major species at pH 7.3. It is a conjugate base of a 2,3,5-trichlorobenzene-1,4-diol.
11520518	3.3141353 7.6300097 2.173589 -13.380867 2.2429178 -16.557615 0.56152904 8.948453 -1.1484706 6.6274033 3.7251723 -21.165405 -3.1077552 6.5251346 -0.49488008 -7.959604 -1.9015622 -2.005331 -21.486742 7.250236 -15.56845 -12.67742 -10.545573 -18.33871 -12.307775 8.332059 2.468958 19.181618 -8.6323805 -10.307324 1.5111479 -4.4585996 -2.95064 13.396113 21.400097 8.221493 -7.593265 15.495821 -6.48952 7.0528197 -5.3396792 -9.206615 -3.6916308 -5.663809 -18.160498 0.077664316 -1.6959512 7.830931 0.9400761 19.044739 11.140407 -0.40024546 8.647453 6.8947034 13.214696 -9.256364 2.4134414 1.8434827 -1.4072833 -6.663301 -2.6982071 -20.130726 8.718803 22.462542 2.0865688 4.5725865 3.8011878 -0.14477915 3.3427656 -5.3800125 -0.5265869 3.674126 -15.578744 8.947518 -3.8475254 -0.67828846 -11.315542 16.77192 1.7111936 6.105667 -13.633635 -1.0521169 -1.7609739 9.133796 4.0576944 -4.7869163 14.401314 4.1413975 24.215918 -6.877774 0.31718338 4.7539625 5.6774616 -3.041653 -0.61786294 2.421227 3.9378803 2.6149771 4.320816 8.5302925 9.99684 9.73417 -12.499502 -3.5168486 -5.985374 7.6999826 -2.1132958 4.865683 2.422135 16.040798 -12.768537 2.7520943 -10.923227 -1.144145 7.6245213 -6.29597 -2.961188 7.200668 12.774412 17.672287 18.840935 8.659207 -16.957752 2.0606115 2.5030956 -25.196182 19.781473 20.648039 -7.9661202 7.8554606 18.89626 -5.9672527 -14.730378 12.637947 16.738487 -2.3357854 5.957854 4.42203 27.396389 2.1009104 -13.494088 1.7441124 1.0892241 9.284759 20.984234 -24.320204 -8.278501 18.44426 -16.70121 4.4101076 5.7162085 -0.90079904 -18.869186 9.632794 -2.0499332 2.4165406 15.404491 18.761784 23.75285 -1.9737797 -17.338696 3.9719687 -12.049853 -12.874078 7.098325 -1.7429258 21.62865 13.331539 -11.098385 5.045122 7.978531 20.838858 -0.795277 0.65894824 -7.125222 -7.011067 23.38068 14.844185 -17.833271 -22.330242 -0.43896976 2.8670645 -8.720553 2.8399367 12.31405 6.100191 1.0574989 -0.16020171 8.083707 12.688697 6.5459895 22.048187 -4.910113 -3.3952253 -0.6367395 3.9426007 0.8394474 6.917494 4.489344 3.5501015 -7.4584994 -0.009908542 9.7598715 14.437629 4.8477945 -8.382277 0.33011222 -0.54195577 4.740587 7.6593256 -2.1005564 -4.2890477 -4.6657963 -10.668605 -6.690481 3.7713928 -6.5392785 2.92832 14.582501 -6.4980135 -7.554021 1.5708101 -7.4040895 8.816357 -24.998709 -3.7742436 -12.969598 3.2430036 -4.70409 11.802935 2.0394483 3.907502 -6.287718 -6.0246587 5.722031 -1.2014046 19.483557 -1.518997 -8.808678 -3.219132 -5.7576017 -0.007301457 4.8388095 -5.3555646 11.023018 5.8363295 -1.2439592 -8.476229 -6.7823477 3.4806337 8.169313 0.99657863 0.20494674 7.3075585 2.9336863 1.2215867 5.5056653 -13.976791 -9.094097 2.1139598 -1.8732567 -6.3450356 -1.0570495 -2.5139441 12.952767 2.6379719 7.8870087 -2.7917733 11.9695015 -4.777502 -3.5035248 -6.788405 1.988297 -1.6094081 16.000118 15.453636 -1.3532264 -5.5379553 9.757906 -2.1147926 -7.0401573 -2.145294 -4.86167 0.13935319 15.894181 -2.2229338 -5.300041 -4.936963 12.787494 6.59587 11.569583 2.9120195 15.583118 -7.32991 0.68233156 -21.361437 2.006085 0.9192631 6.9671464 9.095245	Beta-D-mannosyl C32-phosphomycoketide is a mannose phosphate consisting of beta-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphate group at position 1. It is a mannose phosphate and a beta-D-mannosyl 4,8,12,16,20-pentamethylheptacosyl phosphate. It is a conjugate acid of a beta-D-mannosyl C32-phosphomycoketide(1-).
92305	-6.3302436 1.879204 0.25577128 -1.975739 -1.0625012 -6.1285095 -9.097898 -1.5938886 -5.0068793 5.374243 10.054459 -10.973247 3.8980668 15.336162 6.2624006 -1.788879 6.4821463 1.3630499 -17.378044 8.549242 -3.361885 -0.7945544 2.0284271 -12.889163 -5.0112844 1.7046137 -2.83711 16.048096 -2.9942634 -5.4283133 5.037808 -1.1949357 2.0287998 9.411539 4.6977234 4.537182 0.34344247 7.4121666 0.10923716 -2.9684196 -0.94072175 1.109132 -2.5493884 -9.813185 -0.22943512 -9.845688 8.999584 -8.47444 3.2960844 4.6470137 9.215345 -3.1247215 5.7176456 4.63877 -0.40839496 0.41439563 -0.55022615 -4.9637856 -5.1739135 -5.4966593 -7.696295 -4.200051 -2.6187205 12.670891 2.9663646 -3.645182 1.4024503 -2.8487058 1.6822999 3.7895157 -0.26557237 1.5685933 -4.99774 5.650155 -5.1640463 -0.5903363 -7.2711053 11.022764 10.320027 9.759084 -1.6299213 -2.287526 -1.2508702 3.189418 1.915648 -2.9660172 0.19482002 -3.2470193 16.154577 -2.217234 -4.7855105 -4.8313904 1.8364083 -0.83142173 4.6286054 3.24702 2.8823702 0.7491019 1.5664738 2.9909801 1.8037827 -5.3835025 -4.5395246 -2.2302601 -2.2954223 7.2173424 2.4684153 -7.950345 2.3188496 8.004658 -6.1896715 -3.7095428 -11.496926 -5.776377 6.6136036 -2.048734 2.5726302 4.4877343 -0.058549512 5.9352293 7.2272677 -0.20203428 -2.7534995 1.3656507 8.430587 -15.193413 10.722387 8.092632 -3.284693 6.37748 8.992718 -3.9628644 -12.814358 4.096001 9.038418 4.8070707 -1.7375381 -0.1710285 6.4506598 4.4317694 -10.288985 0.46853182 -1.0514705 1.6376708 10.323378 -14.401448 -4.0216203 2.6292195 -9.718472 5.3056192 7.1142306 -7.135094 -14.093182 7.534925 -2.846103 3.8880193 3.6220636 2.2123723 6.4324875 -6.6091747 -6.721302 0.41457337 -4.9293585 -3.9375784 9.399657 -2.9600596 11.778729 12.201136 -3.293915 -1.4223112 3.5967216 5.3675766 5.319816 -0.7435337 5.3824506 -7.5856185 8.906448 4.870809 -15.004909 -4.705902 8.486875 -0.058395453 -4.879198 -2.9135213 7.633525 -1.4312452 -8.666166 6.5334344 0.90534854 4.5008297 5.2459717 -0.7692443 -0.03808844 -2.8819666 -0.5819991 -0.9258879 1.4184186 -2.5873895 3.973683 1.447594 4.13098 -5.02072 4.509924 2.2479017 1.3486418 -2.1114311 -2.912317 -0.11486238 4.325761 2.581151 -4.3124933 7.1310005 3.3215468 -2.8695896 5.8119955 3.826301 -4.4394245 10.392576 4.0910635 -0.6180014 5.865738 -9.422617 -7.868152 -0.08225688 -11.814851 -1.3851608 6.6322646 -1.2528754 0.13514662 -1.2624217 3.86891 14.213008 -2.5963612 -5.910582 -0.4154686 4.2930937 -1.9234414 0.4015789 -0.8958904 -0.2910542 0.76694715 -3.0281575 1.1858144 -2.7215462 0.12239039 0.21493004 5.0611196 -2.0398555 -6.2147036 3.4181879 -0.0014424846 5.61235 11.617978 2.323914 -5.92329 -2.4443898 2.3604522 -9.067102 0.7784873 -5.316425 -1.7436517 -3.1724887 -6.4272547 1.4299657 -2.5392873 1.0373362 -0.23010725 1.133773 1.9645747 4.3707085 0.87718457 -7.407051 2.75983 10.456529 15.922043 -5.280388 1.8459154 7.9233217 4.3619957 -3.479504 -15.48968 -9.477423 -15.729255 6.848323 8.865207 -0.7860038 7.349366 -2.7262697 6.6583753 0.8854873 3.9799187 4.8488636 12.347138 -6.3845205 3.4854882 -8.691249 -1.030439 3.450358 5.534084 8.533029	(S)-verapamil is a 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile that has S configuration. It is a conjugate base of a (S)-verapamil(1+). It is an enantiomer of a dexverapamil.
31645	-0.8418932 3.8402796 -5.2101398 -2.167223 -0.9201259 0.21553606 -1.8835468 2.9548714 -2.244388 3.9471939 5.464063 -5.860571 1.5389965 8.491953 4.5972104 -3.1453254 2.2258081 -2.8835998 -10.742211 3.8962724 -1.6791033 -3.511949 -0.9579273 -3.0599701 -2.7944088 0.5213335 -1.1078203 4.735248 1.2210104 -8.466909 3.2667148 2.5609984 -2.2668223 8.37855 6.3370295 3.8290782 -2.0361032 6.3576508 1.7315449 -3.1063368 -0.21775587 2.7294037 -0.78366965 -5.425039 -1.0352436 0.39603877 4.208306 -4.4360085 3.1328223 3.3920243 4.114955 -4.9078956 4.6113925 3.0564444 3.509614 0.5940652 1.1491314 -2.8158934 -3.3196137 -1.1721727 -2.789575 -0.03311917 1.6899287 6.6248283 -5.648988 0.7791447 -0.08115643 -0.8753748 -1.4987254 -0.13433793 -0.5075626 -0.17937097 -7.0949397 -0.21252349 -2.606589 0.43307787 -2.7933345 2.3462682 6.4871526 4.5122514 -1.159014 -0.90984595 0.63207096 2.29554 1.9666452 0.8680743 2.260562 1.0319105 2.3142369 -2.0625324 -4.246693 -0.30693904 -0.3129876 -0.32098243 -0.18237278 1.7637984 0.74655855 0.5992244 3.7276413 -0.5818342 -0.502062 -7.288332 -1.289317 0.109112985 -0.99436015 2.1773553 0.2293487 -3.0438128 -1.214915 0.9703946 -5.9304214 -0.049097992 -6.9899707 -5.674662 2.9870043 -1.51244 2.150041 5.6977515 -1.7555912 4.1100106 4.7904754 -0.36317202 -1.4364594 -0.36066738 4.5849686 -7.913964 9.241531 2.557238 -1.122629 4.7270813 6.56596 -1.1375914 -10.297552 4.3903446 5.197997 2.2463207 1.0580674 -1.5405748 5.3868766 3.5402997 -5.263633 -1.4642153 -4.9391184 1.1932428 3.2143664 -3.7612762 0.19099978 2.0800056 -6.027859 1.0005957 2.3716855 -2.8747559 -9.618765 3.1004884 -0.5053909 -4.625509 1.8910674 -0.32320073 3.3566625 -6.462339 -2.4144025 0.26537052 -6.9512663 -0.28864145 1.6456105 -3.031096 6.5097456 8.679471 -0.7438703 2.7888117 2.7641406 0.67796826 4.382763 3.7242355 1.8353583 -3.6498485 3.5426412 3.3959813 -3.5151896 0.22722454 2.490281 -0.177461 -1.6365645 -0.13244286 1.9544858 -2.4898763 -5.19209 5.650296 -1.9791443 -0.9952882 5.829591 0.9860201 0.22513488 -0.039082676 2.1581528 -3.778752 -0.97077733 -2.6145232 0.36048162 2.1054754 3.4398847 -2.7651627 1.0385865 0.3441446 -0.7062875 1.3671973 0.61428523 0.5872231 2.8583784 2.387864 -1.514435 5.616912 5.586726 3.0899951 4.5670757 3.6090436 1.2236037 6.5597153 -1.2768607 0.53820544 -1.5495255 -7.0552506 -4.4474106 0.52441466 -4.260143 -1.3724439 5.4774413 -3.063712 1.3605903 -2.5065687 2.4912846 6.0434694 -1.1799152 -3.8028522 0.87633836 4.207856 -2.108981 -1.7418255 0.9556256 0.11300163 0.9457911 -0.07852864 -0.15805064 -0.85254216 -4.023756 0.012991622 2.6746957 2.4204576 -2.4013884 0.27342567 1.4595705 -0.08362232 3.8899853 2.1946406 -1.4798497 0.4579881 2.9845805 -3.1351805 1.7804005 -3.560981 1.2956985 -0.03570047 -3.6346653 1.7316295 -3.1228948 4.207221 0.16045754 0.350043 1.2679764 5.74796 -1.3261621 -1.0211613 3.3944795 4.428245 6.3030996 -8.072382 0.84537256 2.1902585 1.8565946 -3.985017 -6.294992 -2.9489927 -1.6450126 4.8679366 0.3840205 -1.1798838 5.326792 -1.1092513 1.8687027 -0.38866758 1.471591 -1.2829872 3.8371816 -3.3458488 -0.38414115 -6.946589 1.3777337 6.013387 1.2504016 -0.3271662	Pirimicarb is an aminopyrimidine that is N,N,4,5-tetramethylpyrimidin-2-amine substituted by a (dimethylcarbamoyl)oxy group at position 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical, an environmental contaminant, a xenobiotic and an insecticide. It is a carbamate ester, an aminopyrimidine and a tertiary amino compound. It derives from a dimethylcarbamic acid.
5280442	-3.220519 2.6352112 -1.2936189 -2.6508412 0.7565471 -7.886883 -6.669512 3.0276124 -1.4122862 1.2072139 7.805566 -8.950676 0.58345306 12.4319515 7.164795 -1.3905324 4.308645 0.3985362 -11.3502 5.338064 -4.2250586 -4.401038 0.975631 -6.0507197 2.1597779 -0.791974 -2.3689976 7.1653686 -3.6515515 -2.7366195 -0.43015137 -1.0583513 4.63381 3.8451393 -0.08860796 4.349557 0.70905197 1.9167557 1.7892973 -1.7383573 -1.3448272 2.2275803 -1.0213821 -6.829148 2.3389237 -3.034568 8.9409075 -4.4346848 1.7616333 6.8986344 6.921836 -0.5246594 2.6550906 3.8400912 -1.7463701 1.4918561 -6.031591 -5.3685923 -4.071686 -0.7738365 -3.432791 -2.5051513 -2.7391703 0.9766177 0.0068549737 -0.6973995 0.642558 1.6642635 -1.1616035 4.6178355 3.4793162 -0.789281 -0.42089558 1.8490821 -2.9513824 -3.7737005 -7.5475063 10.554077 7.1302404 7.267842 1.2871946 -4.771568 0.8543764 -0.23718968 0.8121429 -1.0843496 -0.22712731 -2.7450593 9.866658 -4.162135 -1.5800366 -7.6256695 -0.35236764 -0.48789304 2.671373 0.27050772 1.2454743 0.4457469 -4.8064046 0.38223276 -1.9712547 -6.7203093 -6.81531 -2.1241279 5.2022357 2.195065 0.07122337 -5.6910715 2.420146 -0.11559291 -4.906401 -2.431283 -2.941544 -0.84936595 7.776286 -3.8010118 1.8556843 -1.5739175 2.7945154 6.42083 3.8599927 0.08288667 -4.55423 -2.9861815 8.199259 -6.528634 4.4830394 6.093358 -4.321134 1.3050371 3.18151 1.7977633 -7.0752006 0.36938858 9.546069 5.7401085 -2.4684117 -3.7205503 2.4226372 7.3341446 -3.0116265 -2.4612014 -1.7182457 5.2140803 11.07372 -5.82534 -0.6859048 0.36341363 -6.095743 0.501971 9.59103 -3.8770845 -13.532744 2.639453 -4.476064 2.4072983 4.9807262 0.70873916 0.03550151 -8.378302 -2.2911599 0.20911299 -1.8820509 -3.2501361 10.724692 -3.4211793 10.580936 4.936464 -2.8132813 -4.3650346 0.6242816 2.2681234 6.0681825 -2.354691 2.4384127 -1.9105443 4.8405523 0.24507396 -4.5023694 2.980026 5.3428736 -1.6683583 -8.538781 -3.1055753 3.604326 -1.6997538 -6.771034 3.5516746 -0.62126446 1.422409 5.7144613 -2.2709806 0.24987458 0.05100113 -7.1899247 -1.6931016 3.440922 -1.7282414 -2.169547 -2.0316563 1.4280698 -8.774689 1.335853 2.7147822 -0.86916786 0.08113215 -1.4463843 -1.9578142 5.1692567 2.5040107 -2.5746102 6.438351 0.90676135 0.62720996 4.127256 2.255807 -1.4511852 5.6768985 -1.473813 -4.1298757 2.087994 -9.498242 -6.283945 -3.629156 -6.0280576 -0.6400995 8.312022 -3.5775766 1.7871484 -5.5244775 3.5901487 10.305103 2.9355671 -3.1987176 -4.4141703 -0.5750865 -2.235754 1.4079084 -0.035458032 -2.3732817 0.6694548 -6.269109 -5.320901 -0.35300976 0.9988689 -2.601181 4.646309 -0.701822 -3.720391 1.6284851 0.73131436 6.0374684 4.8074446 0.13048905 -4.1416287 -0.3851613 3.1048827 -4.96982 0.9513646 -7.675341 -0.48499048 -4.716963 -5.7633443 5.3015127 -8.220241 -0.5897794 -2.156747 0.6016087 0.55835336 5.7423806 4.0594444 -3.527788 -0.36195552 10.470659 10.210796 -2.577255 4.678743 5.5518823 2.3218858 -0.9787477 -8.64274 -7.636417 -5.4969735 7.4598117 5.4103975 -3.9023035 3.837796 -0.30689436 7.4564676 1.6000538 0.41820732 1.0685229 7.1688495 -2.533508 2.9668498 -3.4869626 1.682513 -2.2946029 1.5882345 4.6951995	5,7-dihydroxy-4'-methoxyflavone is a monomethoxyflavone that is the 4'-methyl ether derivative of apigenin. It has a role as an anticonvulsant and a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from an apigenin. It is a conjugate acid of a 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate.
70697757	3.188906 15.158429 -0.5682407 -5.5717044 -8.301555 -19.884813 -16.771204 -1.3758671 4.074063 16.68508 9.452062 -2.5323517 -6.127407 16.85698 8.753069 -2.1623788 19.85299 -2.2802467 -28.181116 12.126002 -7.5030174 -23.482718 -16.92825 0.029424421 -11.705824 1.4449584 -2.0883806 21.331785 0.39292175 -14.627503 1.2484688 -6.647452 0.12209332 9.923577 18.198868 -0.3763778 1.5806196 15.269174 -8.222564 -3.0156748 -12.835271 12.580992 18.970493 -9.162897 -1.7919724 -13.074356 4.3703513 -2.0600777 -7.4266963 12.318015 17.873596 -9.634882 14.208433 -2.6215854 5.672472 12.385678 -11.975839 8.426811 -8.279842 1.3655772 15.634005 -10.913823 -4.750453 24.758726 -6.5718746 -1.395643 4.0563493 8.264842 3.5918517 -5.597901 -12.085344 7.838632 -14.778176 4.08597 7.907299 -4.229956 -7.639097 21.83291 5.0717883 16.176435 -3.9970138 -2.385737 5.6867204 9.992973 -1.3157524 -14.758389 13.0284395 -9.229211 21.845325 -5.8172917 5.3812447 -4.70371 -4.6785398 3.3486679 -6.9897485 6.7203865 -0.81455207 6.36964 -11.391676 -7.033928 2.2927833 -13.226086 -17.67846 -1.7104607 19.878687 8.660787 0.18080598 -16.364037 -5.936081 8.783531 -6.8353004 0.47699112 2.8098307 -4.084145 26.855467 -11.843987 1.016107 1.2700443 10.074152 12.409981 2.0052009 2.3628767 -13.987311 -2.3534756 20.106989 -28.143225 18.145369 10.266794 -7.3650303 15.224203 6.3535995 7.687891 -22.266994 14.0470085 28.735199 8.549073 4.079526 -3.2576356 11.7242985 17.71932 -4.542575 -1.3667145 -1.1773882 5.4507422 14.524977 -13.312958 -10.272894 11.423824 -16.434547 -0.89637935 7.2283144 -5.0043607 -22.998156 8.891234 3.0923264 1.2149957 14.618164 6.566819 11.995449 -14.578123 -12.225393 -0.9687606 -9.6971655 -8.272438 -3.317509 -1.4928173 34.418346 9.49062 -21.256248 -9.181187 3.5817266 8.934339 10.151886 -1.1561096 -3.9779472 -7.391182 7.8860173 10.206875 -8.175016 2.9172318 -3.3081124 4.300083 -20.790422 -1.7601199 8.182946 -0.5877931 -15.667758 5.9550104 2.314942 0.4988641 16.835714 1.838956 -0.23970011 -2.607197 3.4346204 -0.6781543 19.830868 0.637931 3.9446201 8.205699 2.594687 -9.863236 5.8979974 21.330784 9.404167 3.8757205 10.423187 -3.811236 10.789199 13.200987 2.367548 2.7696896 -5.706479 -15.320702 4.131005 4.994634 -2.6130278 2.1112204 1.8736128 -3.9210792 6.502264 -19.055834 -6.609506 1.8854357 -9.16933 -11.347776 -3.332336 2.5854905 6.6679583 5.8920484 5.620292 7.2669168 11.467496 0.33349356 -3.2109442 -0.95450026 2.3900006 3.574391 -11.328508 -15.52123 -5.1353354 -5.050367 -15.058499 4.212261 -3.7528915 -9.716541 -2.5443473 0.66088736 -13.531203 -10.585433 8.544034 7.415741 -2.61687 6.669015 1.6900744 11.933932 7.0996704 -9.328581 0.35157457 1.6449317 -16.961044 0.4403262 -8.497002 -4.6484172e-05 -9.614088 -11.3440485 -0.14932746 -3.516957 6.5822473 1.9833865 3.9416625 -8.139912 -5.929458 13.035521 22.418308 -1.0573229 0.696392 8.004882 -5.776355 -1.2807021 -20.067717 -12.298945 -5.9514966 15.235374 5.137678 -14.530374 -15.0051155 -3.0200353 17.943989 8.149866 4.6646266 -7.570683 32.853176 -0.6563139 -4.7435427 -25.07764 7.746664 -6.7573457 5.8812757 16.876728	Rediocide F is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a benzoate ester, a diterpenoid, an epoxide, an ortho ester and a terpene lactone.
136131	-0.6111733 1.5199174 -1.0947167 0.3157184 -1.7482898 -0.08395249 0.006993681 0.44139922 -1.5110502 0.68615896 0.9681551 -0.06379065 1.157716 0.008799911 1.6524186 -1.2619791 -0.03868242 -0.7079679 -1.5260197 1.5243905 -2.0095718 0.24276875 -0.3579194 -0.71380895 -1.0735161 0.12487042 -1.3159797 0.9523359 0.52376366 -2.3311915 -1.6569527 -0.30561242 0.8972044 0.62451905 0.360012 0.12255494 1.3828416 -0.47256258 1.4628791 -0.27409166 -1.3670478 0.24059442 1.6569077 -0.87057143 -1.2473048 -0.6041798 2.3843572 -1.5787957 -1.1216711 -0.23987593 2.2453904 -0.36553788 0.42264235 0.34697348 -0.1945122 0.4408486 -0.938603 -1.9563591 -1.3802946 0.33841643 0.10341759 0.414604 0.042917334 0.99419296 -0.770303 1.8355736 -0.609591 -0.37719986 -0.17452544 0.115669034 -0.7985738 2.1212645 -0.736164 -0.059556007 -0.5612709 0.34314877 -0.71210635 1.4583349 -0.2153956 1.4242874 0.34933746 -0.16980444 1.0162151 0.9306259 -0.9415839 -0.7693356 0.6341096 -2.1448734 1.8709337 -0.50677156 0.013860187 -2.856074 0.41359574 -0.07437995 0.27032295 0.38062167 0.18503812 -0.9243589 -1.9650408 -0.28852442 -0.5968026 -0.609775 -0.244225 -0.4995106 1.0463439 -0.31938893 0.7896422 -1.0321884 -0.26409164 0.60031694 0.24603558 -0.56810653 -0.84633005 -0.32267788 0.0871958 0.29600573 0.8997577 -0.084011674 0.45438775 0.885101 -1.3767254 -0.2787462 -1.0473254 0.43259597 0.7420984 -1.4567786 -0.085929066 1.1842165 0.9068631 -0.53730285 1.9108914 -0.9503833 -1.8849266 0.051129222 0.7676303 0.40809622 -0.18205415 -1.834883 -0.2982158 0.23550189 0.050686467 1.6880316 0.16785541 1.1240176 2.8814366 -1.2185359 -1.0463392 0.5052296 -0.34135705 0.42016202 2.5476 -2.0502725 -2.3116274 0.8882611 -0.9079841 0.6214911 0.23988783 0.23126478 -0.6201134 -2.2920613 0.39285943 -0.40582514 -1.0803664 0.8938793 0.47486293 -1.5971699 2.970377 1.1025877 -0.76588583 0.1555458 -0.8043154 -1.4987978 0.85492605 0.5845141 1.6842788 -1.2491467 0.5174144 -0.67889994 -1.1551582 -0.40177113 1.8173077 0.3387557 -0.91520023 -0.2615918 0.12876506 0.99952483 -2.6530166 1.3271592 -0.9618859 0.0859915 1.6225555 0.18777634 -0.015689764 -1.2014618 -0.03366396 -0.43972775 1.5962983 0.15330802 0.5680694 0.080523476 0.9021379 -2.0879378 1.2132921 0.77474105 0.30645257 -0.30174595 0.026495934 -1.2840719 0.39629698 1.333538 0.18775067 2.1609569 0.8840208 0.25487933 2.5064409 0.18785706 -1.6026827 1.8563145 0.56538665 0.73966485 2.1572123 -2.7579343 -0.16752791 -1.1769615 -2.3675904 0.690298 0.76020664 -0.81121504 0.3647723 -0.08375676 1.3240973 3.1091967 1.4450892 0.095651746 -0.24355188 -0.47404587 -1.8240169 0.95570296 0.8995529 -0.0862146 -0.09499914 -2.6582384 -1.4860538 0.809458 -1.7061543 -0.9862335 1.0684139 -1.0111552 -2.5577562 -0.38223493 0.16623646 1.1092634 2.840283 0.20219862 -0.1545291 0.8423385 0.47501785 -0.6544805 -0.34093943 -1.6514114 -1.1420362 0.58854306 -2.331868 0.82439137 -1.2431868 -1.4013977 -0.7889503 -0.7604077 0.8518938 0.92181456 -0.8029073 -0.04870241 0.360198 1.4734879 1.946109 -2.1082957 1.1250435 2.007356 0.27662164 -1.3839296 -0.5254796 -1.7744983 -1.539433 2.0122507 1.6362705 -0.9902341 -0.027943432 0.5332474 0.10561695 0.1656221 0.27698272 0.15274419 0.7107159 -0.82929355 1.518867 0.100473635 0.75160295 0.03098825 -0.5687314 0.19786881	Tellurophene is a five-membered monocyclic heteroarene composed of four CH units and one tellurium atom. The parent of the class of tellurophenes. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of tellurophenes.
71448924	7.6127014 22.644295 5.2850375 -10.608491 8.17738 -26.236393 -4.63436 18.564127 1.4607048 15.892582 18.468023 -18.609112 0.7335932 7.0631156 4.9960294 -10.747705 7.5262914 4.14203 -38.633568 13.175931 -21.49783 -18.83962 -18.24399 -24.720469 -17.75966 12.543921 4.463038 23.849998 -11.060179 -17.077333 0.6612272 -3.1224053 3.1586614 19.396374 24.514025 11.707929 0.6216396 28.010551 -1.2139742 7.6535854 -12.819561 -6.171132 -5.5871086 -9.207449 -25.833584 0.49330866 5.462718 2.5001733 -2.8720713 13.810372 24.376373 2.5315733 16.551271 15.088986 20.56537 -10.857964 2.9219334 -1.5800711 -7.0965176 -15.6301565 3.4113414 -19.559822 11.187187 25.638414 -0.24286483 -0.70796585 4.6985216 0.60729164 8.093884 1.0594755 0.93328154 5.5565596 -23.495901 13.145315 -1.6303886 3.8716235 -17.92136 13.965647 7.0772743 6.7173557 -12.669211 -9.707568 0.22408731 14.685894 2.9119248 -2.4906743 13.998287 7.7287617 24.37476 -15.539698 -2.342938 3.072519 12.895782 2.1130686 -5.702949 -2.0747154 14.959714 -2.4866936 10.144997 8.58813 13.552463 12.221912 -15.341555 -1.9126151 -7.3006134 2.3255947 3.0388374 1.1957908 10.94252 27.777033 -20.752241 0.51580215 -18.164803 -4.4351096 13.546561 -3.135686 -4.905002 5.1613994 17.446976 20.561152 25.837864 1.5313872 -27.8249 -0.3281228 14.548756 -32.808117 32.64618 22.467577 -3.961055 25.79624 21.193256 -5.127236 -19.887798 21.457174 31.463663 -2.3920603 11.297695 2.3261352 35.604347 16.512587 -6.2692137 -4.112464 5.562682 19.683899 34.063843 -33.464558 -10.954852 33.468975 -30.471706 4.5751095 17.543865 -0.3883522 -28.685318 6.57348 -11.589347 8.467014 22.737297 27.827637 34.463127 -12.747382 -21.320478 3.4648032 -25.905598 -14.5344925 14.531409 -9.462459 32.629337 19.062311 -18.324654 3.1521776 9.504944 17.428602 11.085085 -5.3289194 -0.18938243 -6.2972927 33.504627 11.832445 -11.028315 -12.08269 2.195946 -1.2577083 -9.390671 -1.0775876 21.035881 5.353228 -3.4093084 -4.713907 6.533268 4.753132 16.354462 20.58223 1.2766867 -5.795171 -4.633452 9.627649 3.7397268 1.5063168 1.7792346 -0.33992726 -12.020177 -10.50322 14.716406 17.206 4.2681317 -2.8103504 2.7552392 -4.2601624 12.03019 12.505241 0.8205358 5.0214114 4.9250827 -4.278506 2.2522821 10.088316 -9.9617605 6.463477 18.841576 -4.6295238 -6.4792247 -3.4217067 -11.962438 11.627521 -29.555346 -7.731226 -10.133116 1.3219831 -2.8941398 3.5234225 0.18013509 13.285308 -10.429622 -8.3695345 -0.49521875 2.3911228 25.788538 -4.0452566 -6.8682585 -5.334163 4.2689514 -2.3068812 0.9173832 -6.713727 13.285399 1.2396202 2.914395 -10.749639 -6.839085 5.9424405 18.768316 6.676589 4.233549 2.6369538 -0.7998081 5.4189115 9.49662 -25.665474 -11.310911 -6.5399137 -1.9671226 -13.35451 -6.000636 -5.5687156 10.10264 -3.767392 9.9721775 -2.5502481 14.541074 -8.628897 -4.575698 2.7661111 13.245279 -0.7555429 20.708506 15.002188 -6.4797053 -15.264643 5.9498253 -1.7892172 -2.8874772 -5.869776 -10.454976 -1.105496 18.275473 -5.8861804 1.0770822 -7.8158536 14.107981 0.1617467 19.204815 -2.54993 18.508953 -5.379409 5.64778 -20.8673 2.4844127 8.378109 9.013336 10.491029	(11Z)-eicosenoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-eicosenoic acid. It is a long-chain fatty acyl-CoA, a Delta(11)-fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-eicosenoyl-CoA(4-).
4386	-2.2333076 5.333236 -2.1933215 -3.1281776 1.4594654 -5.967402 -5.5625243 3.2517226 -4.2510386 1.3966491 2.9481988 -2.3652987 0.6697149 2.679665 3.5145524 -1.998698 1.7947581 0.5557572 -5.424411 3.8346484 -3.962364 -1.3447635 0.26271594 -5.4056706 1.116557 -1.6093025 -0.19315305 3.592834 -1.1760129 -4.7684307 -1.7881998 -1.389747 1.9292325 2.2151756 -0.7643615 5.277197 3.2744236 2.423311 0.07972981 1.3631885 -3.8259552 3.1374178 2.7467809 -2.5256927 -2.824031 -1.8392426 5.6662583 -2.463203 -2.5257611 2.673725 6.5339007 0.9249903 2.2990425 2.1549602 -2.2252073 -1.8781654 -1.635358 -3.2618587 -4.5098314 0.26215896 1.4638473 0.5618735 0.052775465 1.0653049 -1.9508593 3.8839831 -0.98985744 0.42150894 -1.8685443 1.83087 0.4747596 3.0770736 -2.7086108 1.0162861 -2.1032636 -0.07857025 -2.9968557 3.2742848 3.7147362 5.747001 1.8205318 -2.8093677 1.2617359 1.1069763 -2.43749 -2.4384756 0.4036429 -2.57385 4.864994 -0.23405236 -0.91956043 -5.6214285 -0.39551485 2.6825051 1.1513368 0.92157525 -0.017260775 -1.3593657 -7.04553 0.052605912 -3.073761 -2.0736918 -3.8493245 -2.1829982 2.4564173 0.21915469 -0.3164673 -4.1841235 1.2217613 0.93212926 -2.1542003 -3.9781973 -3.6115983 -2.1980996 3.8255105 -3.6382728 3.5694373 2.818131 -0.023348972 4.936191 0.6775033 -1.656869 -3.581677 -1.4538273 7.242947 -4.238718 3.6697285 4.019359 0.15540215 -0.17101198 5.0443516 1.0461363 -5.8899775 2.3710854 3.764424 2.5253098 -3.5589445 -6.3695707 0.54270464 4.005993 -0.85333514 -0.8497461 -0.33120677 2.6384375 8.448342 -5.7334127 -1.5164329 1.1448386 -4.4674335 1.5690832 8.12374 -5.773008 -8.643147 2.1896021 -0.22668962 -1.020856 2.5078497 -1.6477234 0.9248853 -6.500073 -1.1402314 -1.6911625 -3.8689888 -1.009491 4.0569105 -2.4391932 8.335266 2.7292197 -3.528319 -3.6331544 -0.70435363 -3.0164692 5.831418 -0.8823832 4.084343 -3.3060079 3.8591616 0.27446723 -5.710201 -0.75427854 7.7298803 -0.6973192 -4.189682 0.26843417 2.9641216 1.7001556 -6.185983 1.9182814 -2.1472676 0.015764043 5.9919224 -3.012617 -0.3792362 -2.512994 -4.93209 -2.3709214 3.1001725 0.1870412 -0.33570844 -1.0916499 -0.43015 -8.025214 0.7706783 3.139423 -0.24465127 1.0656291 2.1491232 -2.1055617 5.808237 3.3301907 -1.3409281 7.0387177 1.0919291 1.6578877 5.4147577 0.205868 -3.8173783 1.386892 0.13284463 -3.1710699 2.0539231 -5.0082593 -6.5341964 -2.2175224 -5.9032273 1.4754285 5.149168 -0.9170448 0.9845399 -2.0238717 0.16735585 7.9520173 1.2058684 -1.8585823 -1.9825482 -0.0407025 -2.6922963 0.03375921 0.84854865 -0.77548385 -0.10238221 -3.3714962 -2.9771855 0.59077 -1.4113823 -3.3182867 3.1360312 -0.567652 -4.6790876 2.8253083 2.0670643 5.24268 4.0944896 -1.4599974 -4.36265 0.051744282 4.1134505 -3.221186 1.26048 -4.9385867 -1.9079351 -1.8626707 -4.4900427 2.1081882 -5.508707 -1.8315136 -1.1883092 1.8781872 0.6774282 3.3319201 2.3885312 -0.6490802 2.5946243 6.9134264 7.60195 -4.4213943 2.0923035 4.47541 0.46004617 -0.09618129 -5.922288 -5.6307826 -2.727924 5.6958246 2.8763754 -1.6347485 4.2445564 -1.3580577 2.9020982 -1.6700766 2.638099 0.18433505 4.5588117 -1.9861326 1.5863736 -3.3922086 1.4895121 0.71322775 0.43720242 3.7783453	Fenamic acid is an aminobenzoic acid that is the N-phenyl derivative of anthranilic acid. It acts as a parent skeleton for the synthesis of several non-steroidal anti-inflammatory drugs. It has a role as a membrane transport modulator. It is a secondary amino compound and an aminobenzoic acid. It derives from an anthranilic acid.
444679	6.953782 8.338086 -3.2052422 -4.46007 -7.1964374 -8.744877 -8.944116 -2.56566 -1.362284 8.770796 7.5610714 -9.90415 -0.56773746 14.970664 4.55209 1.570298 8.358809 -3.1751308 -10.35641 7.7825217 -9.542562 -9.019652 -8.32408 -3.745689 -12.127675 3.2659879 1.3071233 19.331526 -1.5221008 -6.6252985 2.1281166 0.8191061 -3.4813266 7.4403396 15.425323 2.2234569 -1.6043327 1.8022964 -7.3156595 2.392416 -4.0134087 0.2705095 11.557887 -0.35359824 -3.1125317 -4.391142 4.936045 -2.6345148 -2.7472835 5.615036 9.08767 -4.1180735 5.47327 -0.2745368 2.409754 5.8985133 3.0208948 6.1874003 -0.9270451 -2.7242713 4.4017415 -11.488664 -3.405419 12.875314 -4.1429596 -2.5085874 3.384538 7.3260098 1.1953301 -6.379615 -3.8826354 6.373484 -8.645792 -3.4043112 3.1759791 -5.3396087 -5.5034533 12.896757 4.71927 7.1813946 -3.0547574 0.40592283 0.022747003 10.285067 3.6690915 -8.284758 2.4166892 -6.5687 15.671327 -6.610457 3.1176124 -4.549686 -2.0610173 1.6341482 -2.362409 7.577571 -2.8311193 3.7624462 -7.3292646 -1.6515938 0.9076606 -10.342076 -7.593951 0.7075815 7.1005554 3.0933228 -9.852183 -5.9802227 -5.250474 7.520841 -9.053656 -0.6996535 -0.96726125 -0.8656064 5.5895224 -4.6380324 -2.0446885 1.1396619 6.771815 9.739095 5.670253 3.0392056 -2.1842828 0.24168095 8.140709 -12.808632 12.270499 7.016132 -6.5759974 4.9073625 7.015849 0.63244045 -9.793756 -0.29132566 7.324052 1.7588633 3.3551626 3.7904112 8.9024515 6.3590007 -6.45664 1.0835199 -0.086676925 5.478813 1.5046234 -8.542873 -5.740361 3.9419832 -3.9607093 -0.79205525 -4.8122272 -5.675881 -10.172855 5.4984403 5.641998 -4.810393 2.2663698 5.7034955 6.2655625 -4.7475295 -5.0716662 4.2477865 -3.6247773 -5.590411 -10.542284 -0.98678166 7.801359 2.3142073 -2.8267632 -2.9302442 -3.2273917 7.28883 -0.72535825 2.7654374 -3.0327237 -4.076572 -0.1125268 8.899693 -4.032238 -0.69224656 -0.911427 5.9011087 -8.032094 -1.936249 6.9588065 0.21266745 -5.6126523 1.2433578 2.7614236 5.8978615 7.903367 8.060999 5.7884893 -9.262599 3.5239055 0.9235562 8.427828 -0.5299301 3.6563947 3.7029662 5.56688 1.2083627 6.1762486 7.096678 4.532107 5.671891 4.3787713 -4.094251 4.3052816 3.1757653 2.0323863 -1.8241262 -5.7196913 -4.708506 1.2682421 3.9208744 1.6961938 -3.200744 -0.50728345 -0.42185134 4.8138375 -7.2861133 -3.374664 -0.4984922 -1.2939075 -6.3706207 -4.259645 1.8461287 -1.3275511 7.5174108 1.4651312 1.7846478 5.816521 -3.6704168 6.721016 0.38189027 3.538736 -0.23462147 -0.92771435 -10.185868 -9.231119 -0.5588174 -1.786662 1.3475115 -4.5146723 1.3958081 -3.4962997 3.4997866 -4.064592 -5.5279593 3.4411435 1.8358374 -1.2466767 3.2851136 1.100169 5.848647 5.775319 -1.0965016 0.33406895 2.6645384 -5.0560694 2.170078 -7.464904 0.60938907 -4.6564193 -1.2291082 5.2064342 -1.2483543 4.305016 -0.46575156 -1.0729064 -3.5894725 -6.0297246 8.016541 7.1441817 -1.370461 1.3446937 2.2648196 -0.61173636 -8.275086 -11.352449 0.24677107 0.50134766 4.4917054 2.585936 -5.298109 -12.69098 -0.8970034 9.7136345 4.6054683 3.1155186 1.4148201 11.923121 -2.8932576 -5.571874 -12.096205 -0.7225199 -2.604151 0.07156725 4.4372897	Ergosterol is a phytosterol consisting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3beta-hydroxy group. It has a role as a fungal metabolite and a Saccharomyces cerevisiae metabolite. It is a 3beta-sterol, an ergostanoid and a member of phytosterols.
46906033	-1.0611935 6.047705 0.7532443 0.90841496 0.40391922 -8.062437 -1.1673658 0.6085631 4.1498075 2.3349714 -0.57242966 -3.628618 -2.1711159 8.17729 3.1876957 -1.5780301 3.2727008 -1.4723294 -12.088868 6.4370103 -3.9572752 -6.039951 -7.0228405 -2.9956858 -5.4433856 2.0684164 -1.0393865 2.8056011 0.7886966 -3.8926687 0.22068864 -0.79047775 3.9929867 4.4449124 9.451915 0.25552252 -0.43797508 3.6249459 1.3363103 -1.0493021 -4.2031856 1.0833539 -0.2915084 0.1700258 -1.7124839 0.53985465 1.9374905 1.9816884 -1.1228992 5.6057816 4.6132298 -3.6477096 4.8837595 1.4600408 5.1451106 -0.92110336 -3.196813 1.1896932 -3.5402193 -0.7586243 1.549719 -2.9209518 -0.0056866296 3.5790389 -3.4540646 0.26872495 -1.3029084 2.9937882 -2.4840753 -3.8017383 -0.15576404 4.0378685 -4.6469693 -1.8725761 0.26878244 -2.275889 -7.732028 5.5917053 1.1604066 3.0320125 -0.7123402 -3.998206 -0.048573844 3.3413014 -0.6319958 -0.2502516 6.0035396 -0.0020725913 4.1394267 -2.8805206 -1.3597673 -1.8889253 0.38693714 -0.10053162 -0.8784284 0.38861364 2.6404634 0.73748547 -2.2507074 -2.623459 2.7676969 -2.0177197 -7.7523866 -0.38295907 7.188535 0.78514546 2.7628193 0.9351006 0.16511597 4.0911217 -1.4445899 1.153034 1.1275257 -3.137667 8.919316 -5.0772285 0.77594155 0.33431798 6.0470333 6.25224 5.1281333 -0.4807257 -8.649579 -0.7496473 4.6123924 -9.923596 9.557023 3.0368054 -2.976721 5.8926888 1.9781764 1.3815417 -7.980051 5.991551 14.191277 3.1389906 4.3738933 -3.584219 8.099959 9.076129 -3.2876565 1.0519819 4.2712154 4.071878 10.607103 -1.9317902 -5.010436 7.7967887 -6.8091226 2.326302 5.280065 2.1933904 -11.28953 0.55807215 -0.42772388 0.036429197 9.94098 3.6999211 7.9931297 -5.6594768 -5.4845157 1.7536349 -5.872209 -0.24458674 2.7907877 -4.181165 14.069502 3.2502751 -3.5298278 0.065688744 1.4468536 2.2788103 5.3640537 -2.7121015 0.4591053 0.68179846 3.3327377 4.345949 1.0051537 2.6714978 -2.541067 -0.7066422 -4.432906 -2.9473827 3.3751097 -5.615518 -0.9393652 -2.0069237 0.8619054 -2.4250364 8.556448 3.1394591 -0.22320615 1.3770102 -1.3360208 3.8724566 2.4268844 -1.3035473 0.7748862 0.4311004 3.8806021 -3.985128 4.0673547 6.1010695 2.7041402 2.0757875 0.2543711 -2.5628312 2.467528 4.8887033 1.4991751 3.7760181 -0.86921394 -0.5474833 2.314083 4.002044 -0.22829306 2.3757858 1.3618437 -3.0755646 1.3730097 -7.0448194 -0.8411938 2.360951 -3.7453628 -5.807863 -3.3495114 -2.9652045 4.476697 -1.0796283 -0.2597414 1.8321707 3.6444736 1.5870283 -1.1639181 -1.5119717 3.736723 0.6481259 -3.4221427 -2.5393665 -0.6224699 -6.7083488 -5.116713 0.017984916 2.9340007 -0.5223757 2.0176632 -1.5698874 -1.4134115 -1.350696 3.6549473 3.2970488 -0.47472528 3.731958 3.3094304 4.6122403 1.1845139 -9.423462 -2.9231923 -1.0858308 -5.1181493 -2.9290116 -2.8854327 0.9421065 -3.4756508 -1.9522254 3.022347 2.372552 4.104667 0.69389766 0.63240963 1.6408335 0.9598417 3.610508 7.7729154 3.7637253 2.9989576 -0.6947798 0.74750865 0.026753165 -0.10196783 -3.8408136 -2.1369965 1.4549783 4.909494 -7.0354266 -4.058172 -1.8724858 5.587318 1.1244614 1.657015 -2.4522567 9.471785 -1.1524246 2.4634502 -6.6423564 -0.12463161 -1.1470016 4.460976 1.9759065	Coformycin(1+) is the conjugate acid of coformycin arising from protonation of the imine nitrogen. It is a conjugate acid of a coformycin.
25201123	-3.3562837 6.510445 -4.9608936 -6.281341 1.1203544 -12.878166 -5.7252173 4.930287 -7.216706 2.665976 7.1912694 -12.634423 0.25029284 2.8703947 0.12969863 -1.555272 0.14642918 0.9046526 -13.868509 8.28388 -9.947596 -8.370036 -3.0272312 -12.080441 -0.419173 1.0887309 1.0812016 8.26508 -5.8102345 -8.439125 -0.17432013 -4.5110445 5.0765905 7.559104 2.2141433 6.4858823 -0.0529316 4.980469 -2.138514 6.141525 -6.3825917 4.5246334 2.4103777 -2.2256908 -7.339799 -2.2002487 6.745227 -1.3441902 -4.1035814 6.404263 10.023486 3.1888535 1.4931266 2.2541337 -0.29187125 -0.8620097 -2.2817938 -2.3588276 -3.2273421 -2.5576823 -3.1790254 -3.3776586 3.5536275 5.923479 -5.246186 5.316529 3.767013 0.68509805 -2.258333 5.3200593 2.1261644 7.1556325 -5.3239784 1.0638714 -5.2956414 -3.0506997 -7.472154 7.449279 6.3855314 10.614181 -4.5858474 -7.8172517 0.011348978 3.6368544 1.8961151 -6.6352606 2.0427878 2.5668979 13.609525 -1.8848842 -2.8464994 -7.419509 -2.320345 6.91735 -2.4005797 4.435315 0.55945593 -2.8336596 -10.19366 1.0489562 2.6396148 -2.0215168 -9.559037 -6.2150345 5.8569055 -1.5361731 -3.3753293 -3.7668333 -2.4598606 5.614914 -5.018905 -8.073728 -8.917093 -0.17984015 8.789263 -6.086123 7.0760355 4.1053357 3.0290701 7.959207 0.097323954 -1.8977746 -10.59251 -2.6959572 8.625236 -8.3270645 11.547804 13.253423 -1.9342843 0.5417896 10.373174 2.7899773 -11.182836 6.44213 11.009779 1.6303716 -3.4439805 -3.434456 9.588975 1.3413391 -2.0718737 -1.1940684 1.7557359 7.098834 18.04987 -11.028389 -3.1287715 8.040113 -7.6676207 2.0439217 9.983026 -5.1834917 -12.540983 2.8293757 -0.81271905 1.8441219 10.9508 3.493157 3.530064 -8.044098 -6.6663704 -1.874268 -7.6233354 -5.1374426 4.8523273 -9.340649 19.936462 6.919332 -6.178058 -5.777203 -2.685739 1.9707459 10.393495 -0.91214544 2.2483914 -5.964593 12.876028 5.195099 -11.378599 -5.6626444 9.406197 -2.6517322 -10.796172 -1.858635 7.798238 2.7725768 -6.507757 1.2736334 2.1815386 3.2752476 12.244782 1.4938891 3.0938864 -5.1633625 -8.132888 0.6273756 5.034739 2.3907692 -0.4308958 -2.4840646 -5.2374926 -11.057607 2.8325565 4.9220405 2.41775 -0.5369583 3.188639 -2.0950792 8.186939 4.870439 2.6845756 3.9419715 1.7488542 3.0032291 6.0388403 4.690137 -7.895842 1.9883531 1.9460924 -3.4059176 3.5101857 -5.6084933 -10.164696 -1.7067515 -16.550516 0.24299937 1.4578633 -0.3102787 -6.8765798 2.8327584 1.745132 12.310629 -2.6826575 -4.064365 -1.8409173 1.873532 0.34556144 0.6821581 -0.41204852 -3.0276613 2.4230356 -4.9458375 -2.6012855 -0.97088027 0.6390808 -6.042469 1.1476134 -0.8385849 -7.989017 3.0983279 7.816653 9.854149 1.5503324 3.0276308 -9.105154 2.3091662 7.308613 -8.81532 2.1027918 -4.0539474 -2.2103024 -7.0183744 -5.549911 0.67119604 -4.3729544 -1.6940475 1.7058916 3.9951212 5.6479807 1.2905272 0.47905332 -2.9012644 0.5713374 8.875494 15.272086 -4.7386737 0.053001117 1.2215687 -2.7322488 -1.8642378 -11.754695 -9.596223 -4.7051325 7.454498 8.666627 -5.247378 4.2148423 1.561353 7.781629 -0.6244553 8.271035 -3.4873512 10.982393 -6.138232 -0.1573036 -11.063438 1.995667 0.25875705 4.1085687 6.4273305	Isonocardicin C is a monobactam that is produced by Nocardia uniformis subsp. tsuyamanensis. It has a role as a bacterial metabolite. It is a monobactam, a member of phenols, a dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It derives from a L-homoserine. It is a tautomer of an isonocardicin C dizwitterion.
105113	-1.4007932 6.1597767 -5.1753626 -4.0313425 -6.865655 -6.411387 -8.825245 0.9453927 -0.39417282 6.030275 9.375236 -10.039032 -0.60139275 14.521107 3.5738556 -1.5688217 10.130832 0.011757717 -14.899573 3.1964688 -1.5901546 -4.129037 -7.2955317 -7.6780925 -3.930519 -3.5669875 1.7029661 16.354218 -3.8857186 -5.742116 0.4208102 -1.1981317 3.3753076 6.112925 7.3137474 2.3655849 0.16637596 2.6589875 -1.0700399 -3.3993325 -0.06594676 4.045648 3.928362 -6.084009 -2.231715 -2.316074 6.099674 -3.714446 1.3709944 3.7153418 9.330321 -4.9158344 5.0449567 5.324681 -1.1845143 2.27933 -5.5814013 -3.4446366 -5.7611437 -6.0866413 3.5626788 -2.5359716 -3.515913 10.554172 -5.581872 -0.044658422 2.76295 1.4078679 1.5644946 2.9371247 0.8551059 2.635265 -6.011672 0.3464946 -0.10212814 -3.4522061 -7.041985 13.021113 9.281017 6.351565 -3.8652804 -5.80587 -1.3340695 7.7747226 1.7121258 -4.8676124 3.0387988 -4.8229933 14.12644 -7.77758 -2.2804382 -4.0670357 2.0315578 1.8881449 -3.377583 5.9023137 2.1455169 0.29691613 -3.0195503 -0.64475906 1.0768027 -8.429036 -11.821409 -0.65347314 6.1712074 3.5920494 -0.14492147 -6.4058475 -2.1792362 7.2215996 -3.3824337 -1.5056881 -5.256716 -4.192692 10.870972 -8.230925 -0.111919 3.5417776 6.8796034 10.008842 1.1625556 0.06632341 -2.410872 2.3929744 7.6192904 -12.411837 12.219863 8.388014 -2.5086448 7.673796 5.257688 1.2133698 -15.593494 6.9998717 15.525193 2.3898304 2.7563212 2.2505565 10.292418 12.500712 -4.753041 -2.1795805 -1.8533007 6.429014 11.093575 -10.258461 -6.6304255 7.7302294 -8.037441 0.9105128 3.5202994 -1.6866298 -17.081104 4.5889177 1.2252902 -1.0780407 7.650723 6.23639 7.7566166 -9.343269 -10.256059 1.0143455 -9.785261 -6.6450477 0.6726731 -8.317599 15.711895 9.037977 -8.57136 -3.8760169 -0.13432373 5.0957723 8.5839405 -1.0020889 -1.4650129 -4.031421 5.2395997 9.051201 -5.37432 3.161013 2.0869458 0.5097875 -9.7447 -2.7550406 6.3429446 -3.42952 -5.85924 4.8308806 -1.0187792 0.7978067 8.64952 2.8998044 4.8775773 -3.3291235 -1.9887781 2.1706858 6.0618 -2.8222609 1.2797393 4.931083 6.543647 -5.5559487 1.5375886 5.1377063 2.8678758 3.8942723 3.7150226 -6.302176 5.1143785 4.1734366 0.04701057 4.2925916 1.08078 -0.9930753 6.9255605 2.7124386 2.8193831 1.2298653 -2.621429 -0.053163435 6.0069714 -8.975586 -5.9311533 -2.7109563 -9.013584 -1.186616 2.635159 -4.408103 -0.95693123 -0.3772888 1.7275426 5.148973 1.8221593 -2.1859064 -0.99604595 0.6749444 -1.7017773 -0.2771078 -2.7082818 -6.758858 -0.9678267 -7.027687 -6.7278233 -0.9521756 -3.2870147 -0.75113964 3.2032228 2.6490848 -6.186447 1.0444669 6.3708735 5.113565 4.693162 1.8635528 -4.042714 1.6869037 3.3629687 -7.686662 0.18996069 -5.5444136 -4.9421225 -6.733291 -8.986704 3.386739 -9.305941 1.9122747 -0.78490496 2.8248904 3.6599853 4.1194334 1.549741 -6.632959 -1.653917 12.232736 11.307477 -2.5902927 1.0701423 3.6974747 -1.8422058 -4.39779 -16.278688 -1.9269727 -9.729577 4.4889 4.731365 -6.818407 -1.9543939 0.31920695 9.646621 4.188486 3.8023703 -0.8745696 15.929311 -2.217867 0.46997553 -10.774641 2.4284472 0.004052885 2.113174 6.969976	Fumitremorgin B is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi via a tryptophan-proline diketopiperazine intermediate. It has a role as a mycotoxin. It is an organic heteropentacyclic compound and an indole alkaloid.
5281810	-3.491058 6.6575603 0.375444 -2.6846719 0.8323141 -16.504633 -6.048132 2.048167 4.592992 2.6506517 6.997619 -10.838491 -4.587848 15.033691 8.8190155 -1.9984839 7.730568 -3.0521157 -22.344954 10.123162 -5.545394 -11.482481 -4.3444495 -8.075374 -2.4933355 -0.10363073 -0.7691918 10.394297 -1.6711891 -4.739785 1.3355489 -0.55218744 6.173271 6.514642 8.713877 3.963506 -1.5780559 5.7621064 2.0819798 -1.8840072 -5.131559 3.8487477 -1.6583947 -6.956966 2.5113118 -3.9062274 7.7415304 -2.4086137 1.4133923 14.422172 9.1079 -1.6332153 7.164171 4.374071 4.0956416 2.245538 -7.158975 -2.084136 -5.7138495 -1.9790277 -1.6798798 -5.0262556 -2.918341 3.539969 -3.0706825 -0.6810163 2.212171 3.4977279 -2.0332417 1.891525 2.3034735 0.98159164 -3.2438626 3.623032 -2.09841 -6.7598763 -13.660536 15.970084 7.3122635 8.7916155 -2.260095 -8.343501 -1.6711478 0.548259 2.5508854 -1.1036574 3.011985 -2.0847797 12.868027 -6.079335 -2.7553682 -7.8520174 -0.7100998 0.63743055 2.536892 -1.09472 5.194762 2.2656233 -4.1601725 -1.141856 1.6452415 -8.436986 -12.69183 -2.8426216 9.997397 4.452506 0.10075888 -5.145869 3.7247517 0.14771822 -7.207816 0.63926554 -1.4545931 -2.2190704 14.17092 -8.561589 -0.4064771 0.38824648 6.8431954 10.155676 8.466891 1.2120136 -9.910594 -3.3620179 10.277361 -14.796715 11.335048 8.421168 -10.177586 5.14538 2.9652965 3.6352954 -11.607737 7.711891 18.970783 7.24725 1.1263759 -5.8281755 8.11602 13.437417 -6.8926787 -2.0932639 -0.526046 7.0008 19.327543 -9.172341 -4.455173 6.629195 -11.392479 1.8701798 13.668154 -1.9851319 -18.186434 4.075022 -4.3322926 5.1972737 13.111271 4.511234 8.370114 -10.790794 -10.233225 1.2315757 -5.338979 -4.0985312 12.290745 -4.161902 22.94179 8.021173 -6.167171 -4.305168 3.8105125 5.8794065 9.901463 -4.056371 0.7121683 -1.0595996 9.013793 5.6881146 -5.7335634 2.5561755 0.48733258 -0.7636694 -12.646875 -3.764976 4.4709253 -4.0465546 -4.03044 -0.057713248 0.0590083 0.46558136 7.798218 -0.30226284 1.8075294 3.170667 -6.6349907 1.4742155 4.49255 -1.7894545 -1.2136115 -1.2612319 2.3516865 -9.192948 4.4809356 8.7300825 2.5083175 -0.14703977 -3.3383937 -1.2963021 5.172116 5.7313695 -1.6301858 5.4857106 -3.0705507 -1.5867527 2.4478185 4.945525 -1.8714927 4.964875 0.5901851 -7.028691 1.3076786 -10.082199 -5.9014397 1.2437084 -7.167016 -5.378529 5.4038067 -2.1597095 4.504243 -3.5973241 3.5969229 10.222017 3.5146718 -1.3811967 -5.6319437 -0.4815433 1.8700411 0.9954972 -4.9318953 -4.981729 -1.6844524 -7.6976686 -5.7909584 -0.45247665 5.6884165 -1.227055 4.509287 -3.1587021 -3.9611912 1.2060212 1.7363914 6.8993635 1.3920982 1.456281 -0.613617 2.659375 2.559365 -12.152275 -1.3454182 -5.255979 -4.971113 -7.874348 -3.5450964 5.9960885 -6.759976 -2.159202 0.8154304 2.4453743 3.4014452 5.1979585 4.4007916 -2.1324773 -0.027212443 10.284518 17.248903 4.5114655 4.7737465 2.0335774 4.991614 1.3142738 -8.776951 -9.049627 -5.8091383 7.558602 9.242405 -8.984682 1.4217252 -2.118604 12.9488325 3.240888 1.7936143 -0.46916103 15.809798 -2.7234037 4.2227955 -10.601825 1.2912517 -3.1077132 5.098815 7.272324	Tectoridin is a glycosyloxyisoflavone that is tectorigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a methoxyisoflavone, a monosaccharide derivative and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a tectorigenin.
12619317	2.716576 2.1014717 0.4724649 -2.2818193 -3.3799837 0.27256995 -2.6733408 0.5572791 -1.2850754 3.768849 4.0451365 -1.5139978 2.2704701 2.2553694 -0.15220225 -0.51561236 4.7754736 -0.6515631 -2.7749705 1.6954592 -1.3169105 -0.6534922 -2.5685067 -1.6190952 -3.4487243 -1.568588 -0.23548275 4.090213 -1.6046765 -2.7784903 0.18706366 -1.104604 -1.8638456 1.9991416 4.0756803 -0.22817862 -0.54173255 4.002219 0.5316032 0.9545421 -1.2411864 -0.17435682 2.8459635 -1.5951906 -0.48276424 -1.2417786 -0.72114897 -0.12924895 -2.3055713 1.6565982 3.3678434 -1.7697451 0.7795851 2.4595747 0.7630692 1.7596252 -0.6344806 1.790098 -0.64707476 0.17588893 1.1231365 -2.4247656 -1.74921 6.9587145 0.08655101 0.9005679 0.48098266 -1.3437054 3.209934 0.13207185 -0.30651242 -0.28343663 -2.008175 0.24381828 0.29408503 0.05711387 -2.064473 4.9889226 1.5646242 3.0368414 -2.2430232 -0.72199106 0.19560353 3.9882467 1.040242 -1.1016266 -0.43361023 -0.2543558 5.246807 -1.2853231 0.50490916 2.1040387 -0.7335429 1.8366874 -0.05558653 1.003422 0.51112854 -1.3841039 -0.20162988 0.33499163 1.3668704 -1.8085303 -2.084287 -0.2405541 -2.1272888 1.3768753 0.505831 -3.3919704 -1.1249787 3.4135315 -0.48385727 0.27011546 -2.523652 -0.17892635 -0.03313159 -0.061557233 -1.3711025 -0.5988103 1.9174743 2.3825402 1.2423987 0.78006274 -1.2534254 -1.2153844 2.6183014 -4.2609415 2.1239078 1.0682504 1.1220529 1.9585332 1.5287528 -1.9882535 -4.894383 2.527668 3.226678 1.0680401 0.8911383 0.9438395 5.2446237 1.789154 -2.2804282 0.39514008 0.16969514 1.5729736 2.2890851 -4.015386 -2.4986145 2.8462756 -1.8607043 1.6163726 -2.0786574 0.8067267 -3.6036956 2.3866677 1.9441622 -0.07464682 0.74043477 4.5761814 4.916305 -1.4265158 -3.1393697 0.9429206 -1.9129312 -1.3752719 -1.3292344 -0.15093397 3.4801006 2.6805925 -2.8323977 1.4743674 1.1894292 2.5257015 -1.1998594 -0.11551906 -0.62225974 -0.49988985 3.6477268 1.7629336 -1.1803344 -0.18250732 -0.13785928 0.9214977 -2.1736643 0.6411503 3.4985697 -0.14284323 -3.8076274 0.9716995 0.084453814 0.34570614 3.1367888 3.4357364 0.75620353 -1.8820556 1.0322917 0.67694193 4.5715947 0.12445041 2.0551221 1.7979466 -1.6000762 0.24256219 1.6008384 2.8112693 -0.15139832 -0.6117838 1.6556375 -1.2827952 0.24281035 2.1132987 -1.1089795 0.15463948 0.035676613 -3.4455476 2.435742 0.1067435 -0.5617553 -2.5498128 3.2964482 2.5122216 1.2433459 1.8952836 -2.0675077 1.7512312 -5.1485 0.090168476 -1.57033 0.6611982 -0.14683336 1.4828423 0.91087127 -0.25011972 2.2492495 -3.2255847 1.2451328 1.649454 2.3177147 -0.45294425 -1.9019792 -3.01398 0.21669742 -0.47165555 0.42356166 -0.7959899 -2.132209 -1.1951778 0.49617952 0.623994 -2.0780609 0.22590792 1.1288505 0.83479095 1.022543 -1.1003495 1.8374096 0.27742147 1.4031016 -2.3316908 0.30475858 -1.9684228 -0.87934464 0.10743037 -3.0742004 -2.9033866 -1.2177511 -0.7614716 0.8989843 -0.45140603 2.2272007 -0.38265517 -1.5128852 -0.7840743 0.6333469 3.641456 1.5454673 -0.17497775 -0.5375724 2.2654812 0.7187711 -2.6259573 -5.004491 -1.5215018 -3.3130374 1.252579 1.1096451 -1.1887093 -1.7935276 -1.7643099 2.6186492 1.7924124 2.6883698 0.60496044 4.628393 1.363997 0.9647758 -2.3545136 0.50662535 -0.3935007 0.08208299 3.3669379	Ethyl 1-allylcyclopropanecarboxylate is a member of the class of cyclopropanes that is ethyl cyclopropanecarboxylate substituted by a prop-2-en-1-yl group at position 1. It has a role as a metabolite. It is a carboxylic ester and a member of cyclopropanes.
119058143	7.7235675 11.241329 2.939862 -8.042452 -5.4861765 -9.481241 -8.873831 3.5352676 -12.028062 9.347511 16.15919 -7.025568 7.1686034 4.020905 3.2454026 -7.200812 7.201438 5.0008574 -17.156076 5.912337 -4.077246 -7.3053346 -2.6267862 -9.716786 -8.818253 4.6517153 8.739716 14.079472 -6.0246806 -9.76777 -1.945948 -6.0891824 -4.985095 5.9203 16.78952 8.617573 1.6448653 5.4555693 1.0129586 6.0416145 1.2780466 -5.7508183 -0.41774952 -0.43182588 -6.7882195 6.569624 -0.68567425 0.807151 -4.9383645 0.6167494 9.784869 6.465767 4.729376 6.203395 0.821548 -3.2260647 -3.1048717 2.0954835 1.85372 -5.7103777 1.5023096 -6.7032537 -1.8589139 9.046087 1.433844 1.2239739 5.4146585 0.58953977 6.092651 -11.037434 9.157206 0.94851446 -7.7394676 -0.8211781 -3.6977909 2.1283095 -8.299385 7.709623 3.7063572 6.133731 -4.347214 0.072858796 1.5530213 11.424923 2.657525 -2.7004967 -5.826767 -1.3745155 10.147881 -4.7855225 3.8371875 2.3099117 7.3772216 -0.6552223 -3.07044 3.076852 -1.6529661 0.36131915 -3.6599321 2.1922648 5.9639387 -1.3517427 -6.8472443 -3.7313282 -5.231546 4.8950157 -3.5895312 1.4113864 4.3561087 4.584807 -4.7025657 -2.46469 -13.472127 -6.886966 -0.30577955 0.77605325 -9.33397 8.963706 6.1668177 10.701514 13.482995 -2.5559802 5.966214 2.1617424 9.364551 -17.734173 10.892285 12.898907 -5.4711146 8.386674 9.335752 -4.766156 -6.464845 3.4875832 8.757688 -6.626277 1.7922794 -1.4367273 14.381712 5.0461726 -0.78536004 0.4906496 4.1066847 6.6462193 9.196888 -16.740124 -4.1302958 7.7768106 -5.437466 -3.6791086 -3.6510475 -2.3947046 -11.381913 3.050692 2.8890939 -3.0069659 -1.7939036 8.933269 14.121842 -2.7314792 -12.481605 9.776341 2.1624699 -5.9281216 9.938836 -0.2340067 3.4998004 11.396515 -3.211854 4.7022696 -2.7127526 12.715718 -1.1150426 4.0708504 -3.688634 4.3947806 13.481542 4.7935786 -3.6652086 -5.313395 4.0519805 1.4241763 -10.564414 -1.0232844 5.3021812 2.2281165 -7.62905 -1.1536082 1.5060638 6.296147 4.7622576 12.688407 3.4061341 -4.6768665 5.530485 8.066186 10.298272 1.7125751 6.1129646 2.0543268 3.0408916 3.4174798 1.9038516 -0.9059851 3.0778315 -4.717358 1.7735336 -7.213448 6.7053576 -3.7851996 -0.08177446 3.7066283 8.760036 -6.4538536 6.3333097 -4.1194515 1.2724668 -8.403628 6.152744 -2.9526715 -1.7640996 10.926103 -5.898657 3.728324 -13.845741 5.4828 -7.6172442 -0.07824932 -4.21212 6.161509 4.875642 3.4507382 1.3203037 -4.541473 4.793568 -4.90615 4.6991644 -6.997143 -7.7614374 -11.498299 -4.464584 -2.1526222 0.9185166 -6.323954 1.3017098 7.3524923 -5.703603 1.310319 -4.7545915 10.015648 9.199874 4.103425 0.48795027 3.1877923 2.360187 -6.79365 11.216795 0.3103251 -9.160699 -6.627966 6.579972 -7.8509054 -4.4836955 -4.6099157 -0.13036531 5.568042 11.908959 -1.292187 9.187903 -3.4313507 -4.130528 -2.636414 0.7296377 3.1732268 -0.2741105 12.329806 0.6939502 4.473237 5.5299883 -4.280276 -9.746379 10.28142 -4.7076178 3.9119267 8.188634 6.975321 0.60319424 -1.7116253 8.770904 8.42683 6.9623103 3.2695181 3.2680144 -2.7251863 0.5963677 -0.6210525 -1.2080191 4.2177305 4.4230356 2.829617	17-oxoresolvin D1(1-) is a polyunsaturated fatty acid that is the conjugate base of 17-oxoresolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a hydroxy fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a 17-oxoresolvin D1.
137333722	-0.9813817 6.586971 -3.6096492 -8.137478 2.0781608 -12.985635 -2.7201927 6.289836 -6.533065 5.0686293 7.616813 -13.4084015 0.19839604 -5.342364 -0.9972904 -7.871575 -1.3692802 -3.392715 -15.056752 7.4513927 -11.763437 -6.8582296 -5.0862503 -10.244113 -4.4128423 3.8201284 3.2725701 5.4295993 -8.091851 -10.167797 -1.4549452 -2.123308 0.95702624 11.926843 6.0318255 5.3921356 -5.075103 7.290277 1.9257827 8.938628 -5.2254095 -0.86038405 -3.3231268 0.67507136 -14.826327 -0.7169675 1.060522 0.79101825 -6.2654915 8.08683 6.8384533 4.0348873 2.410133 5.5830245 6.6352563 0.15901326 1.3552155 1.2302854 -2.962219 -5.9802594 2.0558262 -5.8452263 9.701509 6.507502 -8.12372 7.146189 6.471683 5.276089 -0.7458848 2.2958066 3.6596377 5.6007905 -12.292776 0.9692569 -5.9980946 -2.2509997 -7.0537443 1.6535425 3.6232052 12.001778 -10.076309 -7.5030975 -6.965899 10.143485 5.0670624 -5.8497286 -0.9324179 6.638824 10.130523 -0.17428666 -1.9154271 1.082869 -3.8550675 6.344165 -2.0704875 0.54786223 4.4626822 -5.8060412 -2.4670851 5.821035 3.9770417 5.687537 -7.5026283 -2.2469864 1.1187544 -4.6678944 -1.5165428 -0.15669446 -0.4255034 8.921021 -12.056922 -1.7632589 -7.202684 1.6983399 4.28682 -3.0476844 3.8953688 4.7287226 2.6113946 10.901149 5.600439 -0.760656 -9.491047 -2.6363447 3.7726092 -8.503564 14.109097 12.093725 -0.45454824 5.1371765 14.223277 -1.0659268 -5.944976 10.630495 6.9718795 -5.755858 -0.5031104 -1.6185386 15.98513 0.10745983 -2.3361342 -3.9003806 3.6867285 6.3765097 14.497073 -11.769654 -6.4934216 12.128925 -10.254926 -0.5743233 6.598131 -1.9857498 -2.4362304 1.8463342 -2.0668511 2.0305676 10.549004 6.3860407 9.405821 -3.970628 -10.249453 -1.2965428 -6.9285316 -4.880619 5.7929025 -9.279837 15.514537 5.481273 -7.413208 -1.2163208 -2.0896165 7.014161 4.20685 1.3936803 -0.13370131 -4.0305676 16.921019 11.524301 -12.039673 -16.16275 5.3294473 -0.46136433 -6.8094463 2.058037 8.34944 7.385437 -1.8486263 -1.2181787 7.9586115 7.092639 12.441169 11.192869 4.341165 -3.6274712 -5.5339866 2.2270248 6.7870197 3.7324884 3.0918808 -3.102646 -9.302816 -9.643262 5.704365 8.884215 0.3538401 -2.5549524 5.2410755 4.9359202 6.8684344 7.6836495 -1.2447138 2.5185344 1.0380663 -2.9842002 4.1089354 4.9367695 -7.5518937 0.64368397 5.952774 1.0907917 -1.733179 0.637434 -6.546402 5.6466227 -13.359084 -0.21794581 -5.7152653 0.6411191 -8.466798 7.728514 -1.9258863 5.7008867 -10.343823 -1.8442633 2.3759716 5.0370417 8.284548 -0.94027704 -1.8358481 -0.8065825 4.7591677 -0.15443948 -0.83732337 -0.8949488 0.7446728 -4.0199356 2.9200675 -3.9989915 -4.037485 3.7437708 9.348631 2.4319823 0.3710414 7.4507504 -3.6809475 4.1414485 7.8777356 -8.580322 1.8669814 -1.0149281 2.5420372 -7.7082515 -1.3669542 -0.5319891 5.261311 -1.458608 4.853374 7.289024 8.172184 -2.7560112 -6.0884676 0.24321795 5.1426115 4.6137147 8.281923 -1.1753155 -0.72699803 -0.7871133 1.3066248 -1.8862017 -6.1742435 -4.4880466 -1.4205819 1.929073 12.697449 -4.117913 3.490129 0.913247 4.985755 -2.1390135 13.974551 -6.149226 6.805071 -4.2696548 -0.9788014 -9.396466 1.6492561 2.8806107 7.3958273 5.3183503	Phaseolotoxin is a tripeptide resulting from the formal condensation of the carboxy group of N(5)-[amino(sulfoamino)phosphoryl]-L-ornithine with the N-terminal amino group of L-alanyl-L-arginine. A toxin produced by cultured Pseudomonas syringae, the causal agent of halo blight disease in bean plants. It has a role as a bacterial metabolite, an antineoplastic agent and an EC 2.1.3.3 (ornithine carbamoyltransferase) inhibitor. It is a tripeptide and a member of guanidines. It derives from a sulfamic acid.
53477675	5.3992615 21.51938 -0.53987217 2.4420204 3.3596838 -24.297863 7.8683934 10.919898 11.000322 6.9498577 8.329869 -6.5450974 -6.865224 12.803423 2.583144 -0.65205413 7.281552 -1.6279202 -25.863768 19.357098 -13.9840555 -15.949177 -18.103683 -2.9722977 -15.383861 1.9264358 0.1819877 9.839367 -1.9493206 -2.6191542 -1.598688 4.6887727 3.9059565 8.379872 18.893784 2.4212513 4.0889244 11.18151 -2.5267801 -5.4190645 -12.000771 7.577593 -8.588963 -8.371528 -14.246454 2.2066686 5.2011347 -0.6502762 -2.1608684 6.2889624 16.27431 -3.4122915 9.761241 5.694816 18.320637 -3.7371855 -3.5616412 3.1221516 -13.631981 -10.810684 6.9771333 -9.622986 9.828899 19.202066 -4.39552 4.143986 0.91602355 1.8115072 7.224428 -0.3069976 0.5166151 8.167055 -19.923594 9.768074 4.0376396 1.4130409 -19.130913 10.94285 0.8967937 4.1170573 -3.053328 -8.188951 -3.35888 -0.8847765 -4.0001726 -1.2418085 15.736079 3.7977738 12.697531 -5.269386 -3.6212327 -2.9726577 4.3369007 -0.62771076 -7.246174 -0.7305845 19.19948 -5.5159683 9.719364 -2.1157568 15.350636 8.375049 -15.822008 -5.3121305 0.95781404 -4.631792 1.7071257 -0.026985943 8.555474 11.534007 -14.069326 -2.6996706 -1.4118264 2.593367 13.027087 -4.4881334 -3.3621671 -1.3789228 9.719442 5.6354403 11.428048 3.8887296 -27.615784 2.3709912 4.973156 -13.545908 18.216333 12.193472 -7.6118083 13.243338 5.891918 7.0861325 -14.236017 15.903741 25.27201 0.5179492 17.647558 -2.643333 17.978004 13.597799 -0.6099337 0.7266176 -1.5268214 7.2930183 22.623217 -13.47359 -4.8914814 21.969355 -16.253164 5.8807573 17.35552 3.9418304 -20.501863 -1.6884978 -2.8918803 10.531817 22.543842 16.948622 19.749989 -7.5721455 -10.988681 3.9266782 -21.298206 1.2764335 4.0045257 -8.525686 28.84175 3.0779479 -14.907232 -4.244056 12.920343 16.025963 11.8967705 -4.7548857 -3.2936301 -3.1763873 19.64412 7.457366 7.2798 3.6841948 -8.335275 0.5804188 -8.15755 -1.7871066 9.05452 -0.18809667 8.228952 -7.555548 1.5585862 -5.7934437 7.5182214 11.75157 10.105944 -3.5360096 -2.2579591 9.514029 7.632342 -2.0717125 -11.158753 -1.548788 -9.331308 -6.605546 14.745538 11.810144 11.084296 7.495092 -1.6990077 3.741034 8.707252 17.705086 4.9724646 -0.2075792 -7.0458813 0.7280709 -3.1154835 4.197939 -4.03456 7.767173 15.198553 -2.6181622 -11.84062 -7.8783636 -0.19366702 10.73682 -2.9444585 -14.324937 -7.9838257 3.7289336 0.8504061 -1.6497084 0.8728909 8.644152 -3.0247192 4.2885714 -6.392317 -3.04356 13.118673 -7.3903294 -9.027472 -5.9205446 -0.0671245 3.1044593 0.07441745 -2.9021842 14.019211 -3.493649 -7.6998982 -7.1453424 4.609241 -5.4722233 3.70259 0.69645864 -1.2765683 4.0821986 3.482535 8.699096 -4.1879416 -17.66294 -3.665614 7.4961643 -7.2849355 -4.3431015 0.8877629 -1.9876558 8.478269 -5.8727946 7.7416577 -2.623092 2.0077398 -6.819754 0.15998797 8.414017 7.2911687 -16.719654 16.79536 13.17477 -6.0106435 -20.007317 1.2607827 4.6784754 11.428055 -10.226882 -9.347394 -0.7358429 5.6119065 -15.446869 3.6708965 -7.177563 3.2856443 -4.7875557 1.4601538 -13.974553 9.585062 -4.9761286 0.80882066 -9.686772 -9.7981615 4.6544876 10.106283 7.2472305	1-diphospho-1D-myo-inositol 3,4,5,6-tetrakisphosphate is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 3, 4, 5 and 6 as well as a diphospho group at position 1. It derives from a myo-inositol.
138911169	1.4064239 3.568636 2.3714848 -7.0460277 -2.4760795 -6.9245276 -0.74522114 4.3122683 -3.443562 2.6642704 3.7540362 -4.013163 1.461608 -5.5883217 -2.4554064 -6.1635222 -0.056745816 -0.26003724 -4.477011 2.8404658 -6.4480004 -7.243147 -3.1813445 -7.232753 -2.403666 3.5587847 6.0177426 3.6842933 -3.726064 -7.6768904 -2.8594854 -6.6793265 0.29339898 5.702418 2.354197 3.9965425 0.071209684 6.3512573 1.1730831 10.936747 -3.9083362 -1.0195451 0.49335974 -0.35886464 -7.334463 1.3979495 -0.24105418 1.4506336 -3.6485536 3.6692934 7.0842066 1.9960036 2.8966966 5.773646 5.3113046 -0.17050327 4.047724 -0.5982316 -1.0888149 -1.1819998 1.2147052 -2.9025486 3.240056 2.3070424 -3.0958705 2.7699034 4.5008874 0.84803706 2.4215217 0.20474203 2.2182844 4.9051476 -7.061334 -0.6227849 -4.2302265 -2.0584803 -4.529335 -2.2897975 0.053987674 2.9389827 -5.8858624 -7.082068 -3.1299243 3.3999133 4.599736 -2.7688236 -1.5997906 5.0419497 2.0707765 0.4792834 -0.3426143 3.057324 -0.3850611 5.215732 -1.3770487 1.5723064 3.2227395 -1.64245 -3.0473742 -0.12479247 2.8149202 0.27769595 -4.2113647 -3.944116 -2.8312604 -2.303338 -2.6309946 -2.5239918 0.0849188 5.7316184 -4.215144 -2.4108374 -5.7488184 1.4649974 2.0344734 -0.10898566 2.5701053 2.9564536 1.3295534 4.1159782 4.554275 -2.7518377 -3.0268874 -2.0141213 2.2561526 -5.477508 7.263664 7.3882327 0.44099587 3.5146675 7.640309 -0.29190886 -5.488107 5.2344003 4.7911153 -0.3202236 -0.252355 -1.2683369 11.710461 0.5345175 -0.030617371 -2.11474 -0.04802434 6.635014 7.239369 -9.261222 -0.2563472 4.369027 -2.405042 0.94877833 1.1327715 0.10466225 -4.835504 -0.35870254 -0.21471122 -0.18079662 7.606108 3.405014 6.683774 -2.453926 -11.185382 1.6805257 -2.8295312 -5.6966147 2.769613 -7.4415407 7.190282 4.1938357 -6.906372 1.8999728 -1.0483204 4.0528903 2.049331 1.9206846 0.0653034 -2.0097814 8.115346 8.208629 -4.6360393 -9.397816 6.339963 -1.0415767 -4.820884 3.9892435 3.5477061 0.85279155 -4.5055385 2.5284474 1.7838074 4.8533535 5.9651113 7.280978 1.7682519 -1.6711754 -4.2701993 0.7334424 4.31059 3.710858 0.7037856 -2.169668 -6.5612016 -3.0314665 2.600555 6.515498 -2.5083106 -2.794551 4.50577 3.691481 3.9777224 4.896519 0.2608085 0.15724227 1.7589543 -2.0827782 4.764476 0.5705942 -7.7413297 -3.6448638 3.2766984 1.4384887 1.1248093 4.9393044 -5.5321574 3.922151 -8.279271 1.1594408 0.3206361 3.6153812 -5.8717737 1.8391063 -0.18423915 1.4978642 -6.987991 -4.2963457 3.3471603 1.8895167 5.550263 -1.9579123 -1.1031966 0.9043484 4.544491 1.1277407 -1.104535 -1.6715621 2.7991536 -4.62508 0.39223513 0.9753953 -3.7952158 1.7395885 7.804415 2.7679648 -1.6083813 2.0569694 -2.7290409 -0.26704186 7.037859 -2.0506334 1.1986426 -3.8410394 2.9804292 -6.9703445 -0.63844675 -1.5041091 0.45815432 1.6845413 1.1270118 2.3200464 6.0467052 -4.242907 -2.231893 1.6715138 6.383505 5.8134356 4.5133553 -1.2780143 -0.29544115 -0.8231188 -2.890501 -0.83990514 -4.618086 2.222259 0.09294315 -0.57157433 5.3357096 0.39757138 1.4789237 0.24611369 3.03137 -1.5424407 11.71486 -0.19088799 4.4510665 -2.0765226 -0.730946 -5.867843 1.3153296 0.58162487 5.869903 3.3139763	N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine(2-) is a dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine. The major species at pH 7.3. It is a conjugate base of a N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine.
91862364	-2.7676697 8.924293 4.727679 -0.06839886 0.6453662 -23.819376 2.5308506 -1.4898472 14.825555 4.5777783 -1.8035537 -6.3577285 -12.653319 10.897878 6.424601 -2.2629583 6.9520397 -9.80268 -29.570133 13.2309475 -6.8743896 -17.561594 -12.414343 -5.145935 -11.34792 3.3906262 1.5410644 6.778403 2.5505145 -6.3316274 2.7327185 -1.3801708 3.5005891 10.194464 21.385702 -0.98156345 -6.129726 11.336694 1.9226024 -0.31551486 -14.11853 3.6278975 -2.7851322 1.1824306 -3.0199034 0.20628211 -1.2615417 7.801495 -0.6056697 24.869051 7.634305 -3.5730538 11.66081 -0.28267974 17.729773 1.2511685 -5.379547 11.200255 -4.457633 -1.651506 4.500346 -8.810676 0.4209411 6.6667857 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621626 5.7291193 1.1642959 -8.070497 -18.998228 13.876264 -1.4168136 2.7526484 -9.8471775 -8.098569 -5.662954 3.1431715 5.575374 -1.7790229 11.053701 2.2501843 8.143002 -4.4674654 -1.2498723 -1.3259257 -1.0202206 2.2167058 -1.3435912 -6.009223 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690907 -15.67568 -0.009830318 12.539876 5.804917 -0.35735857 2.8706613 1.8010124 3.9824848 -8.510967 7.849776 6.359207 -3.129956 17.194715 -11.685909 -4.972696 5.4839735 12.363859 8.860177 11.313978 3.8626952 -13.79289 -4.4667645 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.93461114 4.1060457 -13.205128 17.996773 25.475788 5.8183584 6.91315 -4.150454 16.19768 16.069405 -10.216077 0.36928415 4.982234 3.7721028 25.00434 -6.244418 -9.959959 17.836979 -15.197036 2.8414674 11.312937 4.7747183 -10.966611 4.1883802 -0.89238644 7.1595297 21.604185 10.640278 21.880085 -5.749275 -20.186941 2.348158 -8.891603 -0.26268715 6.38454 -2.47151 33.420555 8.366241 -11.492623 -0.8515074 9.60824 13.641921 8.654389 -2.7280657 -3.7479196 1.8112838 12.680931 13.078491 -2.9099698 -0.79655445 -13.672089 2.506515 -11.8530035 -0.54112333 0.7833086 -5.5562134 4.542305 -9.978342 3.5980017 -1.7908063 7.2377577 6.4749513 2.5941606 8.333599 1.3906658 8.710759 1.6800828 1.0755742 2.2909007 2.3216932 2.475566 -0.87251 6.6466875 15.423354 6.6295047 -0.74061334 -3.9736793 0.9307989 -0.12691484 9.631725 2.8661907 -2.5883932 -9.815219 -4.7480407 -6.842365 9.293839 -1.4172683 1.2834575 5.0245347 -8.380707 -3.0995786 -3.2961931 0.7515594 11.088756 -4.177048 -12.4193945 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.9515665 4.4055433 3.213666 -4.0082607 0.6980284 13.389868 -0.7427129 -15.791159 -7.2667303 -5.493869 -2.839962 -2.1106532 -1.2566276 10.519647 3.6748147 1.8503069 -8.261327 -2.4552398 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128888 10.597988 -0.22893682 -17.344364 -8.135872 5.610282 -10.033369 -6.27443 3.0227146 -0.46489856 2.0203257 -4.4777117 8.769502 5.0593524 10.813045 -1.0066649 1.2385703 0.2820777 0.30472776 0.3435049 17.867342 16.917974 -1.1651942 -7.872504 7.916541 7.2979765 1.2602175 -4.6192713 2.0765831 0.21800825 11.184883 -10.191344 -7.7313104 -6.05657 14.5208025 4.8039727 3.2838 -6.484616 20.266367 -1.693293 4.509104 -16.371937 -2.149266 -5.132756 8.917708 4.057968	Alpha-L-Fucp-(1->4)-[beta-D-Glcp-(1->3)]-D-Galp is a trisaccharide consisting of alpha-L-fucopyranose and beta-D-galactose residues joined by a (1->4) glycosidic bond in which the hydroxy group at position 3 of the galactopyranose ring has been converted into the corresponding beta-D-glucopyranosyl derivative.
5460776	2.4768417 1.7044268 -0.1011049 -0.84738594 -2.5151591 -1.2915146 -0.58798146 -0.13867782 -1.013717 0.83780766 0.76950514 -0.5255297 -0.6246489 -0.13750061 -1.6755643 0.58458626 1.4463236 0.83906674 0.37328184 2.0857525 -3.0599298 -0.5597258 -1.9254459 -2.1991594 -1.730239 1.1307036 0.5099242 2.039585 -0.5425195 0.42066148 -0.10344465 0.3498206 1.0748734 2.164876 2.5945249 -0.44539967 -0.39513844 -0.35840684 0.3050098 1.6196294 -1.7177627 0.84423935 1.4974593 0.6041903 0.39928815 0.34359357 0.45765293 -0.5981018 -1.3668748 0.23706804 1.8478187 -0.56713426 0.35233992 0.73600775 0.78572 1.553159 0.98562944 0.68596035 -2.0003138 0.42866105 0.95099115 -0.45822242 -0.31621158 1.6117527 -0.71764094 0.41854182 0.054782793 1.6952837 0.94816905 -1.6037551 -0.11187001 3.049165 -1.6349626 -2.7334814 0.146019 -2.7195911 -1.6720803 1.9522297 1.5874821 1.0305313 -1.5471741 -2.9164171 -0.5887891 1.8032417 2.3412912 -1.947007 0.26339623 0.39833707 2.9425464 -1.156496 0.28571892 -0.2722512 -1.9276352 2.1355243 -2.4212625 2.3684087 -0.984553 -0.972798 -1.0772294 -0.43019652 1.5655382 -3.6151829 -2.4718122 -0.97236335 1.9071147 -0.31222716 -2.1865664 -2.1020086 -1.5247331 2.489041 -0.95933264 -0.220407 0.53536797 0.66342914 3.052919 -2.6152537 0.596087 -0.34516868 2.049118 1.3519194 0.47980395 -0.43450385 -2.5632148 -1.9775593 2.4761677 -2.9811945 4.1419764 1.5291326 0.23825586 1.9849937 1.5897355 0.25914836 -4.113395 2.503195 3.7074866 1.0822548 2.8047445 0.3843869 2.745674 1.8915607 -0.2990989 -1.2248766 0.9388173 3.427275 1.3721982 -1.1561234 -0.8969062 3.390781 -0.053891897 0.9725464 -1.3148912 1.1444409 -1.5286906 -1.3108902 0.43186042 -1.0765568 2.735339 0.19870755 1.502463 -1.742407 -2.9152799 0.26347595 -3.1187382 -1.092035 -1.4791824 -3.4153626 3.50473 1.2330174 -0.95620716 -0.36640453 -1.7150662 0.17893858 1.3120623 -0.44357783 0.16637823 -0.4935179 -0.71336865 2.8978276 0.18648659 0.47483072 1.1552696 0.8025864 -2.1613872 0.53996694 1.549659 -2.0393906 0.21445195 -0.1616646 0.26223686 0.9936274 3.4696462 2.6347582 2.3103662 -0.9718095 -2.689353 0.8292307 1.5036694 -0.20806307 -0.44301152 -0.10349895 0.44690216 -0.56859696 1.7280803 2.968978 0.3265132 1.6062376 1.3278219 1.1017437 -0.54649526 3.0886412 0.6774664 -0.39815268 -0.10089783 0.12269533 3.2872434 0.6048302 -0.67494744 -3.3682542 -1.1188827 1.1555701 2.6135776 -1.5459929 -1.4252229 -0.69070256 -1.0795656 -2.3635802 -0.037071593 -0.72213644 -1.8751652 0.60649985 -2.113223 0.028230935 0.45173487 -0.19319369 1.0551573 1.2365979 0.8387098 0.5821851 0.720532 -0.4374956 0.69455904 -2.5343127 -2.4371712 0.31972393 -1.2338544 -1.1497557 1.4649272 2.1952102 -0.9406877 -0.06766875 2.5855517 1.0232743 -0.24675438 1.0608623 -0.8988086 2.3884287 2.728572 -3.8324368 0.80862474 -0.9705536 -2.7297869 0.095298454 -1.2449932 0.42166245 -3.1759844 -0.98802495 -0.5488324 -0.38738158 3.263445 0.8610403 -0.7033702 1.0162091 0.8264611 2.1493037 1.9945776 -1.614188 -0.22096467 -1.9518591 -2.5157728 -1.522055 -2.5713987 -1.7098368 -1.6376914 -0.65994537 0.5127361 -2.9564388 -1.3242364 -0.88936317 1.9004518 -0.08519464 2.4835172 -1.4574442 2.739119 -0.30118233 -0.6145372 -3.1371753 -0.06829445 -1.6921893 1.2137837 1.4291553	L-prolinate is an optically active form of prolinate having L-configuration. It has a role as a human metabolite. It is a prolinate and a L-alpha-amino acid anion. It is a conjugate base of a L-proline. It is an enantiomer of a D-prolinate.
54671999	-2.170509 5.272921 -2.4875414 -1.2825704 0.32326746 -5.117255 -5.318821 2.3629017 -2.2695475 0.7735143 3.1995878 -5.049592 0.58850753 7.869194 3.1892512 -1.4231505 1.2577137 0.6084142 -7.9801197 3.7041214 -5.3746767 -0.83086675 -0.42471263 -4.016422 -1.5731069 -1.299926 -0.88765514 5.195449 -1.5809233 -2.687344 -0.93971694 -0.87412566 2.626985 2.704656 1.9449911 3.8356812 2.1285217 1.7951536 -0.2061121 -0.2568732 -0.04683943 1.8303161 -0.36975297 -3.4747334 -1.8463602 -1.7858915 5.9858923 -1.8169589 0.78563786 1.712305 4.438904 -0.33433682 2.2051377 3.0659857 -1.8091753 -2.2601447 -0.9253365 -4.183753 -4.392978 -1.3978381 -1.7213231 0.14644296 0.71733254 2.0763702 -2.3231936 1.8635848 -1.6254506 1.4744085 -1.7291017 1.6140833 -0.716607 2.8595052 -2.7212389 -1.2135444 -1.8694248 -0.24998936 -3.0737484 5.0610795 4.5047584 6.8095307 1.7106984 -1.9315813 1.8648919 1.0743968 -2.809658 -0.88746566 2.3736382 -2.005776 4.6991615 -1.7575016 -2.590159 -5.479273 -0.17801645 0.12144296 0.8962568 2.519343 -1.293292 0.4439402 -5.105469 -0.06408687 -2.4815114 -2.6266174 -4.1170993 -2.395076 3.8850167 -0.3787163 1.5808551 -1.938955 -0.07256817 0.7079102 -1.3519201 -4.8443775 -4.221833 -2.20992 5.841724 -3.7977872 3.0926704 1.4392021 2.156925 5.238586 1.6186223 -0.6154066 -6.606241 -0.07852499 6.2536945 -3.943814 4.9965878 4.0874314 0.33957565 1.4524635 5.3206916 0.24617186 -6.817138 0.96890557 6.511605 1.7201343 -2.701101 -5.1390176 1.4654658 5.21748 -2.1316578 -0.89970636 -0.29960766 4.880452 6.6304927 -4.2720723 -0.58812386 0.8652721 -5.481107 1.6302336 6.0773554 -2.450426 -12.25127 1.9817355 -0.5345738 -1.8307976 3.1829205 0.29110658 0.75259006 -7.256436 0.49272498 0.48428908 -3.1839457 -3.6022089 3.2876406 -3.3406727 7.0902905 2.0659442 -0.86040974 -2.583089 -2.778191 -1.1591623 4.9147363 -2.1527517 2.6285472 -3.0009484 1.570752 -0.8814144 -2.7089677 -0.707911 5.7887716 -1.563961 -2.1690629 -1.1216766 4.598343 -1.7566273 -5.305853 2.8986063 -1.1279213 -0.61591285 7.8130665 -0.9643671 -1.2065799 -3.2371259 -3.2836134 -1.2709066 2.713522 -1.6017653 -1.7688365 -1.7624887 2.9582424 -6.1894627 2.2711043 1.8653271 0.36329603 3.1753762 0.8687379 -2.1200583 6.694336 1.8643917 0.09493743 6.1584873 1.5835297 3.1258688 4.5604763 2.6434767 -1.1953692 3.3415914 -2.1602068 -1.8394074 1.0757167 -9.124721 -3.5934055 -3.6653802 -6.1061535 0.15307537 4.8628893 -2.8773093 1.7835443 -2.7169886 0.5598217 6.220128 1.9675732 -1.6091058 -0.6960267 -0.65608907 -0.83241034 0.11661583 1.9085476 -0.58831346 0.94971025 -4.6296854 -2.1943128 -0.21099761 1.0569574 -1.4842256 2.1918862 0.37961775 -3.0403242 1.7248267 3.2279024 3.007436 3.614276 -0.13811839 -3.5099096 0.0527131 2.7685428 -4.178175 0.96545666 -3.7666087 -0.41992968 -1.6333096 -6.2510357 4.0118093 -5.705914 1.1368644 -1.5444915 0.3825879 1.1186361 2.6919613 2.8518856 -1.2891368 0.057196558 5.4775043 8.8742075 -3.1710987 4.0019026 3.388154 -0.0874778 -2.1114044 -4.667245 -5.4016304 -3.557574 5.6921873 2.8546102 -2.7880614 1.8235146 -0.20208804 3.3394377 -1.5961685 1.6743963 1.8981371 5.5007687 -4.457664 0.9264835 -2.7254622 -0.4692495 1.3551317 0.5247576 1.7570297	Cordysinin D is a member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the S enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of beta-carbolines and a secondary alcohol. It derives from a beta-carboline.
441143	-0.73758537 6.1861973 -7.4919314 -3.0116982 -4.5550895 -12.728658 -6.1717744 5.6512747 6.551104 1.9612886 6.8244705 -13.614004 -4.8998213 19.38148 6.352852 -1.5541009 15.211623 0.29213196 -25.18478 7.894078 -7.9158072 -15.971574 -4.131418 -9.520713 0.58361167 -0.206417 -0.47014403 16.771626 -4.863339 -6.386507 0.49965537 -2.6423316 8.726537 9.965634 9.242651 5.942001 -2.3075213 5.6259236 -0.08779988 -1.6337955 -3.7753174 3.68431 -2.2085903 -13.446966 0.6637285 -3.9011269 9.764722 -5.028497 5.006744 14.619064 9.882865 -2.019445 7.302521 10.65283 -0.067701995 5.736623 -9.593074 -6.6979117 -5.680256 -3.8422153 -1.3146538 -5.4264793 -3.2942934 6.260598 -4.4850736 -1.9488235 7.46095 12.703053 -0.8959761 6.867082 5.3237953 -1.7001128 -5.667517 -0.99180067 -0.0646134 -11.728183 -13.024537 20.465034 15.559002 15.069516 -5.015018 -11.686688 -1.0715833 5.6001506 4.722677 -4.3222413 -1.6062059 -4.1806335 17.530853 -12.276009 -3.0101323 -5.4466376 -2.0141559 -0.43440196 -1.0758175 4.508099 2.8871334 0.565302 -3.5189767 -1.8264399 1.3684069 -16.115885 -17.963676 -2.7612767 12.689612 3.4163167 -2.2494118 -5.802543 -0.20867305 -0.18371652 -9.023355 -1.0307004 -3.3701599 -1.4676751 13.781793 -8.355686 0.728395 -2.8784332 9.6925745 14.403512 8.219896 1.6116865 -12.257238 -6.447068 13.626045 -14.235089 17.584091 9.352612 -11.6448765 7.294453 7.8941746 2.056717 -16.55988 6.375045 25.766119 8.30741 2.6011596 0.51133287 11.640913 19.623701 -5.8221197 -7.92383 -6.2725925 12.756753 15.284688 -8.955298 -6.64715 8.039105 -11.887775 -0.42837602 12.545152 -3.2628045 -28.468376 3.8258958 -7.6806397 1.8639406 17.94163 5.750093 3.493609 -13.784427 -12.954546 4.4520063 -7.2237372 -8.141689 11.452647 -10.557275 25.044989 10.459941 -8.385986 -7.8309565 -0.5655438 8.813475 11.611977 -3.8542247 -2.6735194 -0.54803187 7.991598 7.2722034 -3.7717247 7.3764257 3.501646 -4.35634 -18.770966 -5.7407403 7.1965976 -7.147481 -8.177756 5.9758797 3.0982368 4.081778 8.624249 5.5164065 3.9788876 3.1420755 -10.542792 0.77199394 7.041711 -3.7148745 -2.2324674 -1.2380916 -0.2683453 -13.443611 3.8926373 12.092996 -0.75516725 1.7610426 0.58515406 -5.6638474 6.111534 2.7649093 -0.5327742 8.620241 0.6370721 -2.9012723 6.758149 2.5240507 0.13124734 1.9221332 -2.1744711 -4.9955063 0.9752248 -10.83377 -7.6092863 3.245871 -11.061634 -6.699419 6.4214067 -5.345533 0.8605246 -9.040649 6.958632 8.733695 4.323744 -1.8372846 -6.7140217 0.4795865 3.6106076 -0.035314202 -2.3499866 -8.092155 -1.2741578 -13.7000675 -12.534037 1.8393832 6.3548746 -4.4531646 8.42048 1.4544791 -2.6843338 -2.6741662 10.439334 8.901684 0.7022259 3.1000402 -4.0205035 -0.51597905 10.450467 -15.137506 2.3754938 -8.743507 -2.1839304 -11.2421055 -8.885336 6.2267003 -13.119727 1.1809679 2.7462428 -1.0327835 5.823967 6.5522814 7.6228666 -4.429757 2.281109 17.375713 14.914467 0.2999603 5.1844416 3.1280441 -0.3795254 -5.0307245 -20.162563 -10.0592785 -5.918112 8.41142 9.529735 -13.704248 -1.6781511 -1.0580395 17.729843 4.2848854 2.0670707 -3.4945543 18.838068 -5.0055585 1.2794261 -14.601128 6.950989 -6.141563 4.1150618 10.18129	Actinorhodin is a member of the class of benzoisochromanequinone that is produced by Streptomyces coelicolor A3(2) and exhibits antibiotic activity. It has a role as a bacterial metabolite and an antimicrobial agent. It is a benzoisochromanequinone, a polyketide, a dicarboxylic acid, a polyphenol, a ring assembly and a member of p-quinones. It is a conjugate acid of an actinorhodin(3-).
5320852	-3.964078 4.320452 -0.72613907 -3.0447469 0.756936 -15.931219 -3.647896 2.4613926 5.504666 1.600182 7.2371955 -10.73138 -4.605044 16.444319 10.35902 0.3693565 8.918303 -3.5968099 -22.200985 9.329648 -6.5058146 -13.406354 -3.1501112 -7.3022985 -0.6552911 0.18121888 -0.744328 9.69986 -1.8000467 -3.9150364 0.3612909 -0.7885784 5.88389 6.6627617 8.142474 3.7594485 -1.4086304 5.524205 2.1279244 -2.755243 -5.331646 2.4188595 -2.4169376 -7.5900393 2.5995905 -1.817678 8.140827 -2.0073316 3.4098349 16.670061 8.124094 -0.8262809 5.8780746 3.8632743 3.8649533 3.6896384 -8.997342 -0.5122274 -3.9128022 -1.4572992 -2.2899473 -5.4378853 -1.7141898 2.6981568 -3.0196154 -1.3158386 2.5061557 4.5553117 -2.7390323 2.1821053 4.525174 -0.80580705 -4.7408714 3.0042412 -2.7072542 -8.286321 -13.20259 16.051325 8.591583 8.748743 -2.669887 -7.4341054 -1.6464111 0.87360597 3.322528 -1.7496488 2.3229263 -2.4416618 12.797785 -6.2885485 -2.2559974 -8.042864 -1.2383988 0.3782751 1.8849854 -0.49163413 4.698565 1.8558948 -4.681835 -0.71155626 3.7460485 -9.510414 -12.554735 -1.7877241 10.526399 3.7378085 -1.0080408 -3.540034 3.1389847 -1.426059 -8.482589 1.214238 -0.6559244 -0.718685 13.4553995 -8.891063 -0.42614418 -0.74524415 7.1946445 10.831191 8.326034 1.9965456 -9.855202 -4.932348 10.198597 -13.759904 10.618335 8.15467 -11.820915 4.6454997 1.865427 2.826677 -12.7788315 5.2040234 19.650599 8.4497 -0.18886623 -6.310607 9.192786 13.753572 -6.6517367 -2.8996058 -1.3084121 7.205654 18.405483 -8.368341 -4.3119926 5.7631073 -11.070605 0.66093963 12.530906 -2.0642462 -18.436811 4.565324 -5.8654885 5.265843 13.132487 4.0147114 5.6801443 -10.971215 -8.616286 1.8569038 -3.8915064 -4.3159647 12.362958 -3.6053119 21.81422 7.5201163 -4.91605 -5.192658 3.358354 7.50132 9.302808 -3.3681715 0.35623392 -0.0880477 7.818015 4.2787166 -5.0422864 4.1308885 -0.3942327 -2.3665454 -14.024871 -3.9983366 3.8117185 -4.6303234 -4.9591804 1.2266482 0.016032884 1.224303 8.356447 1.1401608 2.0550272 3.732026 -7.2927165 1.3454214 4.6664424 -1.9907141 -2.0673027 -2.548071 2.2257335 -9.354668 4.727511 7.806713 -0.19304317 -1.0610957 -3.2721136 -1.9559536 4.436336 4.2288327 -1.693249 5.3485417 -3.2307286 -1.5934435 2.142963 4.0650997 -1.2668622 5.4170513 -0.78273165 -6.939049 0.6622702 -9.350565 -5.201103 0.7281006 -7.2081156 -5.9422984 4.950615 -2.435956 4.5694246 -5.216939 4.660995 9.973629 4.419293 -1.3906387 -6.763824 -1.1016399 1.5522597 1.152638 -5.3532624 -5.6877832 -0.7765922 -7.5724125 -6.775707 -0.31103465 6.4261093 -0.666707 4.3936677 -3.2939456 -3.19936 0.14404878 2.510306 7.931691 0.67971814 3.9019518 -1.3163533 2.6417913 3.1415172 -12.191802 -0.14068902 -4.6696568 -3.7432818 -6.936804 -4.963266 5.0854263 -7.976349 -0.8953988 2.3954217 1.6013004 4.3421063 5.62861 5.475821 -3.610128 -0.87591976 12.520928 14.753242 3.7213771 4.518854 2.9125664 4.9852314 0.589522 -9.410627 -8.7601795 -4.2632036 6.757234 9.045275 -8.99228 0.8119414 -1.9355698 12.890831 4.401012 1.0042294 -1.6474792 13.516003 -2.6787508 3.3326342 -9.713759 2.5748754 -4.893271 5.0623198 4.6057906	Quercetin 3-O-beta-L-fucopyranoside is a quercetin O-glycoside that is quercetin attached to a beta-L-fucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-fucoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside. It derives from a beta-L-fucose.
46878591	-2.1462722 7.658665 -5.1882954 0.064185396 0.6873605 -4.4878626 -4.294758 4.954678 3.5689118 0.6277475 2.603006 -8.2885475 1.2030829 10.543483 -0.919626 -3.2985377 0.9926952 0.7679309 -14.140176 3.1762834 -4.3590064 -3.6828544 -3.1262875 -2.736929 -4.787357 -1.3640994 -2.1218631 3.2054644 0.120390415 -3.5198376 0.8767736 0.3806147 5.195883 8.636256 7.0032206 5.0844607 -0.700696 1.1390349 2.8448477 -4.0924377 3.454124 1.4138 -4.5066385 -4.083408 -4.824727 0.019689307 3.2008927 0.16684641 2.616025 1.3388221 3.1811328 -1.5095272 0.62503886 4.3763733 -1.2542999 -2.689832 0.91372067 -6.6623125 -5.4447103 -3.1711073 -2.296097 2.7001276 2.8951948 1.8293393 -4.9342647 -0.25219014 -0.03307554 7.6046476 -2.7174993 3.455612 1.8612833 0.9308154 -6.775749 -4.31299 -1.9625851 -0.31004298 -3.2303405 5.789369 6.4072127 7.390472 -1.2258887 -6.8137345 2.8081174 3.9113226 -3.560496 0.6528095 2.1205475 2.3264894 2.937863 -5.812158 -4.7712197 -3.0282571 0.72712296 0.6368232 -2.1993992 3.382221 -0.34236 -2.1326632 -1.5785872 0.6698589 -1.2274511 -2.5874796 -6.6864805 -0.67936695 4.9779487 -1.879366 4.994873 1.0943955 -1.4330852 1.646273 -5.5997276 -4.0314 -3.8902745 -4.1567764 10.504451 -2.77591 5.05681 0.2775954 4.2823553 6.560806 4.3731313 -2.5834503 -12.5922575 -3.2247603 6.53957 -1.631463 12.384233 2.2482586 -0.70762235 5.915313 6.4226303 0.49655476 -8.932026 3.5182588 12.373993 0.33909544 2.2161536 0.2745966 7.2376213 8.453668 1.1352804 -6.5894237 0.019684173 8.424912 6.853738 1.1409364 -3.1035495 7.315508 -8.609138 -0.7141744 6.2272587 2.556935 -16.626692 -1.418594 -2.6245973 -1.8783336 9.352116 0.9623794 1.1082275 -9.076684 0.65199864 -0.48427927 -9.25263 -3.6337035 4.262481 -7.8755426 9.359293 3.6039944 0.26123822 -2.0187166 -2.4277444 -4.4319463 6.8757453 -5.331229 3.895569 -1.7160407 2.9063249 -0.6380926 4.177022 3.0557492 0.7240481 -3.795974 0.6926585 -3.0005574 8.274099 -4.669589 -1.3257921 2.595976 3.9071672 -3.850791 10.68608 1.8958077 -1.707599 -2.7369494 -5.0989532 2.2866948 -0.63417816 -4.930548 -2.0063453 -3.5996099 2.7736492 -7.454876 3.9092796 3.346499 1.820929 5.5897183 1.0169187 -4.1367106 7.9602227 0.8125743 0.9347291 9.080802 4.7836237 8.778359 5.7139845 4.8204455 3.0354345 5.6794 -5.097028 -0.93847585 0.39087993 -16.33584 -4.2797947 -0.17074753 -8.18017 -3.3387923 3.3852937 -10.494731 1.4244884 -5.637447 -3.1574137 4.9812584 -0.66261923 -1.7858038 -0.97416544 2.305283 5.077925 -1.1108991 6.6288867 0.36320734 2.9821062 -8.793367 -4.0874944 -0.23486482 0.8824813 -2.3698072 4.6151314 0.33279523 2.6197534 1.8108058 6.3791575 0.41028172 1.9466368 4.5399876 -1.6477084 3.2794185 3.3334777 -8.53648 1.8366847 -3.8106463 -0.87128633 -4.053728 -7.694428 6.4878707 -4.4561954 1.4059973 -0.78820384 2.5891922 2.3760672 2.2691054 1.0798285 3.7556515 0.79869586 2.0100996 7.087429 -2.2877202 6.5307326 -1.1737032 0.31798646 -3.0421274 -1.8334621 -4.8920207 0.057600416 3.235313 2.8578053 -4.124155 -0.6845705 1.9557393 1.8387979 -5.5820065 -0.013059825 -2.8446138 6.0909605 -4.0360026 -0.29789376 -3.7730153 0.35801265 1.9569601 -2.191726 -0.8735237	Melamine cyanurate is a crystalline complex formed from a 1:1 mixture of melamine and cyanuric (isocyanuric) acid, held together by an extensive two-dimensional network of hydrogen bonds between the two compounds. It contains a melamine and an isocyanuric acid.
5879763	-0.24286866 4.641261 -1.722699 -6.223865 0.29035148 -8.25697 -6.5990863 3.9017167 -4.6456947 3.9836135 10.359273 -7.622081 4.745134 7.44895 6.325262 -2.2840145 3.699188 0.75922847 -11.941061 2.94573 -2.8320968 -4.955875 0.17543867 -10.055096 -0.3493217 -2.3592412 2.318883 12.011141 -4.2243214 -4.1684203 -1.0944482 -1.6080456 3.050735 2.4336097 2.9254513 4.9599843 3.948946 3.0836506 0.9567596 -0.7843909 -0.54588264 2.7383013 0.9464309 -7.2285166 -1.0686296 -1.7168247 6.7626033 -3.2541878 -0.557689 4.861531 8.501745 0.086776376 2.5336945 4.4156604 -1.0125158 -0.6701987 -6.1155486 -4.0783386 -2.4446802 -1.8419558 -1.0552166 -0.40617847 -1.328991 3.428547 -2.6080878 2.1848214 1.2666808 -1.5157994 1.5532986 1.9291782 3.9579794 2.2549195 -4.625471 2.245198 -3.7398298 -2.6116133 -8.918522 7.6963444 7.8484945 5.4555807 0.2748727 -3.618055 -0.48364097 0.15350957 0.09044856 -2.2103002 -1.8484309 -3.357926 8.314202 -2.4699588 -1.6634363 -6.3546686 2.462487 1.932317 1.1564407 -0.35485524 3.4681337 -1.491027 -6.5550222 -0.5021108 0.8823432 -4.8588176 -6.878856 -3.1149127 2.600941 2.920256 -0.9652606 -5.8602614 3.168683 1.0965312 -2.9797342 -3.4083638 -6.9886293 -3.051391 5.4651613 -4.171338 1.6386579 3.035696 1.8175405 7.916068 3.89077 -1.5966593 -0.4969859 -1.568585 7.9715867 -9.7085285 5.955828 8.142192 -2.1873071 2.4983811 3.967758 -0.4034859 -9.725814 1.5903965 7.424778 4.1218 -3.1789608 -4.078652 6.2366986 7.3435307 -2.5064359 -0.19639209 -1.6344295 4.6520624 10.109673 -13.543722 -1.841745 1.710787 -7.2016644 1.79381 5.62312 -3.6881897 -13.056201 3.8366625 0.30260924 0.7228992 3.7064734 2.9406185 4.147936 -8.62252 -4.9779997 0.32873714 -0.9497247 -4.286893 7.2151184 -2.1822724 8.878982 7.0233874 -5.041508 -3.894474 0.6688107 4.292649 5.2305737 0.13695844 0.7902551 -2.9436636 6.627147 1.3186151 -5.78077 0.5559133 6.3385468 -1.9327241 -9.984978 -3.0078251 4.4939528 -0.29561394 -8.014984 1.1174496 -2.8892038 0.6483854 6.349592 0.98217756 2.1518054 -1.5233346 -3.6601758 0.044183247 7.100402 -1.2970396 0.09737311 0.85525614 0.8320837 -7.3154693 1.9519347 3.5537841 -0.5119648 -1.1383392 0.41778156 -4.4497337 6.622709 1.3729196 -3.4668677 6.5224104 2.853509 -2.2848954 5.9101744 1.292779 -0.7631989 1.0141915 1.0378057 -3.2855303 2.8021746 -2.989884 -9.597197 -1.2040167 -8.200687 3.1121106 4.038182 -0.10304531 0.58698887 -1.7507513 3.2254639 10.16252 0.7249579 -4.6412554 -2.8237789 -0.20718507 -2.4813342 -1.2801794 -2.214269 -4.4655795 0.44330814 -1.92313 -1.1907207 -1.4360065 0.009664208 -0.38871604 1.2448349 0.7006792 -4.2354226 4.7233853 1.3423581 6.2498803 2.775432 -0.07414613 -4.454766 -2.1377108 3.7060559 -5.3569984 0.13159832 -6.0734315 -1.0965098 -6.665773 -6.6980186 1.21704 -7.176934 1.8357879 1.1522623 2.7676237 1.6829175 2.8490305 1.4286832 -3.375033 1.2276669 9.134026 6.5990434 -1.9175043 2.6216238 6.3287187 2.6780665 0.43321714 -10.417876 -2.813164 -6.0171413 5.2672877 4.002146 -3.1302004 4.3121333 -0.7757768 6.9143815 3.0017984 2.8555434 2.1735957 6.0443544 -0.51512975 1.4173012 -5.1464562 2.2421246 -0.076577485 2.3903563 4.6210575	4-hydroxycordoin is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at position 4 and 2' and a (3-methylbut-2-en-1-yl)oxy group at position 4'. It has been isolated from Lonchocarpus neuroscapha. It has a role as a plant metabolite, an antibacterial agent and an anti-inflammatory agent. It is a member of chalcones, a polyphenol and an aromatic ether. It derives from a hydride of a trans-chalcone.
24766620	3.8388846 3.9569697 -2.6202967 1.1421866 -2.594033 -5.693026 -5.5277185 1.2202821 1.8335412 6.177006 0.06859707 -0.8518094 -1.6786255 6.658766 3.3705282 -0.38272876 5.0235753 -0.23256245 -6.6920934 5.0057945 -5.188242 -7.3208284 -6.646053 -0.24149609 -3.9581969 1.9828001 -0.6335363 5.7910166 0.3508942 -3.5587971 1.508772 -1.5208137 2.318494 5.4824157 8.077029 -1.2450739 1.3387514 2.865026 -1.5208468 -0.893624 -4.119304 3.5669959 7.3269644 -0.73277986 0.7591473 -3.422393 2.805146 -2.8053517 -1.1901073 4.620921 5.581897 -2.6150064 5.5778117 -1.4307606 2.7068775 3.5900085 -1.0355276 1.096987 -2.2896428 0.4555605 5.027229 -4.0384436 -2.348884 5.7435045 -2.3311558 -0.34771514 0.48334864 5.841116 0.5364852 -3.2158537 -0.7666993 3.1010692 -3.0260024 -0.70775664 3.0506353 -2.6021507 -1.6527815 6.95452 1.6472833 4.056937 -4.050679 -1.4291235 2.4984353 3.8141117 2.8181431 -5.2125764 3.1838923 -4.162423 6.6979074 -4.0022917 1.3931484 -0.6185305 -0.73108184 1.5617703 -2.5608993 1.7516328 -1.5540758 -0.15857062 -1.9994136 -2.5771334 0.0055351257 -4.86858 -6.7711716 -0.05377455 6.8661103 1.9649374 -0.10569626 -3.8092592 -3.186742 0.8307334 -2.1454225 0.07241757 1.4901284 -0.022194028 7.128364 -4.2667217 0.09273715 0.3245721 7.148752 3.6494174 1.9878246 0.27974844 -3.7802446 -2.124624 6.3026924 -8.649423 9.023367 2.252912 -4.085613 5.6308827 3.8292155 4.425129 -7.4173837 4.966389 10.7061205 2.3306346 2.8045125 2.2789812 1.7426205 6.891526 0.94170773 -1.5207819 0.19328707 3.3625724 4.1186485 -1.2887232 -2.8950362 5.1903586 -5.078028 1.1202792 2.2280211 -1.9673576 -6.757771 1.8327253 -0.686764 -1.139256 6.310094 2.453939 3.041266 -3.9734547 -5.755964 0.36333513 -5.2654543 -2.0916555 -0.12330927 -2.9329224 8.663271 4.2696276 -5.7264056 -2.9649267 -0.40061253 4.049681 2.5948892 0.36596483 -0.69585395 -0.34679064 -0.8442557 3.5994427 -0.2415065 3.5167694 -0.16941117 1.8274404 -4.9725924 -0.7810337 3.2716534 -3.0452142 -2.4749248 -0.11362 0.14044705 1.3765075 4.171937 2.4167216 0.24778067 1.1302797 -1.0165607 1.0280169 3.0000427 -0.65794826 1.0594409 3.7827966 2.9369543 -4.6117826 2.8807592 6.921111 2.4506142 2.574345 1.6686068 -3.3936477 0.8960298 3.667079 1.3882356 0.12895566 -0.43885562 -2.4034827 -0.35348615 2.353012 -0.43291754 -2.422668 -1.1295302 -4.5466666 2.5628738 -5.108539 -1.4506673 0.025671693 -1.8384567 -5.036349 -4.3386416 -1.8787757 -0.112863496 0.8959275 1.1096895 0.4957208 5.0714445 -0.5359269 -0.124196656 1.1933441 4.179119 1.0393715 -2.7421165 -4.7588544 -3.7795515 -5.584229 -5.6600413 1.1682978 -0.6534775 -1.327127 1.4298992 -0.5859389 -5.2409234 -6.343723 3.9766839 3.5634425 0.35704654 3.6209123 3.3973181 4.292859 5.350661 -5.839734 -1.9099603 -0.7773503 -6.57116 1.5360028 -4.0647745 -0.7637962 -5.493783 -3.4223382 1.3441862 -3.271992 4.143792 4.1186857 0.572989 -0.21862757 -1.6456409 0.82111096 4.889288 -2.1248498 0.55613315 -0.5372828 -1.1457473 -0.84085256 -5.291331 -1.7343203 -0.40662488 3.6649644 2.733973 -5.132936 -5.9579186 -1.6175596 3.9605873 2.8648489 -1.0014659 -1.870815 8.421582 -1.0706354 -1.004541 -8.320964 2.991954 -4.5558367 -2.073114 4.0399675	Aspergillide C is a macrolide that is 4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1S,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a bridged compound, a cyclic ether, a macrolide and a secondary alcohol.
66841	2.6279964 3.4980295 -2.071845 -1.2022272 -2.3452754 -0.7660446 -4.070181 -0.6461031 -1.6842514 2.8408308 1.8014518 -2.7390172 1.0157686 6.5313444 0.806835 0.50601745 2.602018 -1.0006754 -1.8987498 2.7541323 -4.124227 -1.981751 -3.7867415 -1.3679664 -2.6687274 -0.19652389 -0.58822834 5.8017797 0.0249888 -1.0316128 1.012897 -1.2084249 -1.2690153 2.4103508 4.177044 0.24438012 0.35787252 0.43325055 -2.170701 0.56007785 -1.5464193 -0.3397977 4.020085 -0.9528264 -0.28289872 -3.014129 2.4916713 -2.147957 -0.8096801 1.2902431 3.4961836 -1.1070365 1.22102 0.5262837 -0.1205446 1.9395278 1.0476805 1.0098261 -0.48342097 -0.20351468 0.18388227 -2.8070903 -1.5083294 3.690591 0.066685066 0.18695225 1.2282288 2.053936 -0.39802158 -0.052359562 -0.19794764 2.6397483 -1.0800971 -2.791685 1.0953848 -1.5056416 -0.94236326 4.106536 3.2733605 3.0887568 -0.9860202 0.0904434 0.4244079 3.3742409 1.6702144 -2.8911793 1.1835994 -2.6181238 7.012631 -2.5587974 -0.5456537 -0.9364823 -1.70544 0.6542274 -1.6218524 3.027474 -0.93708557 0.8544352 -2.4467766 0.039085113 1.082803 -4.6963634 -2.734622 -0.06939435 1.5372217 0.096519604 -2.3697207 -1.591109 -1.4797375 1.5242641 -1.3906674 -1.8859618 -0.8162738 0.19443962 1.0860162 -1.204864 -0.003152892 -1.1946223 2.3854938 2.5890055 0.30354917 0.77885026 -0.82208467 0.06680018 2.3176827 -3.3252103 3.1043086 1.2454736 -0.59854305 2.0163803 3.040047 0.11879547 -5.0972033 -0.5234065 3.0061002 0.89907306 0.55285895 2.134949 2.7093582 2.0263026 -2.0842004 -0.50443435 -0.90441155 2.2896874 -0.36816674 -2.2234416 -1.3406317 0.88967645 -2.2210157 0.1895388 -2.0957005 -2.2917137 -4.8869452 2.2918348 1.5174096 -2.9156098 0.9467422 2.2647917 -0.12546258 -1.8168998 -0.06180109 0.8693453 -1.6602257 -2.7057755 -2.8159127 -0.5728439 0.80978703 0.62856776 -0.047711432 -1.2849488 -2.4180405 0.8196088 -0.17717151 0.30367264 -0.8257979 -1.99948 -1.2022828 1.8734618 -0.61879027 0.60958934 1.8737128 1.8386629 -0.71033096 -0.77331233 2.8261838 -1.3621539 -3.3546782 2.0527976 0.15688363 1.9261135 2.7444503 2.388992 1.0611559 -2.5624213 -1.0602785 -0.9881625 2.4705462 -0.12283651 0.9552766 1.576688 2.240595 -1.8383365 2.6070776 2.852759 0.122228846 0.88535607 1.6198412 -2.1453125 1.4278829 1.7730777 1.1252204 0.35789955 -1.2630379 -0.50879467 0.59016913 0.8777214 0.23179483 -1.0231575 -0.18646637 -0.004166458 1.9831514 -2.0539336 -0.8003055 -0.22827795 -2.4002182 -1.3540921 0.24834865 -0.4004484 -1.0225035 0.6361005 0.9259443 0.4886608 2.9538991 -2.9089587 3.2404394 0.8650038 0.7748915 0.13560039 1.7350246 -2.7741308 -2.5232635 -1.146648 -0.603649 0.06671807 -1.61421 -0.50920737 0.44204488 0.9037423 -0.9275301 -2.1065674 0.5831726 2.1349237 1.0842535 0.4597493 0.18228742 1.2677941 2.5751543 -0.7006147 0.9527161 -0.035050303 -2.5877018 0.8007735 -2.896034 -0.6128785 -4.130528 -0.71476424 0.9715705 -0.15912893 1.089082 1.2180635 -0.32212186 -0.49813262 -1.8931965 3.4694588 1.2885553 -3.87724 2.0269868 2.2022378 -0.95324576 -3.2728252 -5.775526 -0.878744 -1.8420799 2.4527874 1.2419949 -2.885336 -3.7980657 -0.15109216 1.6537277 0.7418086 0.38120562 1.0139235 3.546942 -0.15472436 -1.7451842 -4.6342144 0.49188673 -1.2466505 -2.198663 2.2620995	Beta-terpinene is one of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and gamma-terpinene being the others). In beta-terpinene the double bonds are at the 1(7)- and 3-positions of the p-menthane skeleton. beta-Terpinene has no known natural source.
72551513	10.741589 29.574083 6.2368035 -12.881016 4.7356095 -30.01763 -11.125675 14.9239025 -7.963281 22.326933 32.77807 -20.32889 6.249155 11.296595 9.213651 -11.387559 14.327612 8.235054 -46.29573 17.228033 -18.199995 -16.972998 -16.711775 -26.7689 -23.223808 13.744754 6.7637515 32.16642 -12.788594 -19.757694 0.6494025 -6.216499 -1.899324 19.623285 37.438927 16.876932 4.1034975 29.275745 0.47429907 8.899616 -7.708887 -12.299368 -8.724065 -9.438887 -27.931038 3.8917282 6.6248274 2.0377738 -6.300485 14.339386 30.558552 7.3311906 20.82188 17.70406 20.599833 -13.107628 -1.0234053 1.5987209 -6.840068 -18.564924 4.6281404 -22.87032 8.862643 31.723051 -0.30032814 0.67110777 7.56592 1.9049172 11.465824 -11.123943 6.4456873 3.1860297 -24.816528 11.289361 -1.4871039 8.5192795 -21.437403 20.73948 11.775376 9.348985 -12.988775 -6.5082374 3.5043633 23.7203 4.709657 -3.088288 8.847909 4.071645 29.222282 -22.406094 -1.0017595 1.942124 19.179295 -1.0821322 -9.560539 -3.3218732 12.418766 -1.3202192 8.055737 9.498279 15.676589 10.607335 -18.109646 -2.1780963 -10.644517 6.0790815 1.6249213 1.5552627 14.064326 30.406162 -23.20748 -1.7222787 -26.208979 -10.32157 12.377052 0.17036548 -15.069702 12.899353 21.833317 25.073725 35.506992 -1.059476 -18.057373 1.380129 24.628918 -46.402348 39.566208 31.906889 -11.589554 34.614765 24.58014 -10.74459 -22.706665 21.980532 36.582035 -6.1529846 13.525543 -0.38211268 39.112667 22.240335 -4.37467 -4.948411 9.771705 21.090513 36.810432 -41.21225 -12.245066 38.818634 -33.654686 1.0064877 14.255924 -2.9209085 -34.882687 7.163282 -11.300844 7.9128594 16.966282 30.734777 41.198566 -16.459673 -25.857685 9.258072 -22.99777 -15.123764 21.94519 -7.665331 30.579475 25.70652 -18.476303 4.526207 6.051704 20.276339 10.816277 -1.3606551 1.5347567 -2.7574387 37.964226 10.851133 -10.870071 -8.64311 1.0947984 1.4323586 -11.314871 -2.8332293 24.614054 4.2890596 -6.6030316 -7.5164175 8.025539 6.7596445 16.564857 23.694601 4.944067 -7.0646477 0.192263 16.389421 11.170552 0.71962905 5.9545884 2.593557 -6.583716 -7.108803 14.847246 13.6533985 7.9903674 -4.518988 3.3437521 -11.649628 15.203853 7.520125 -1.5318731 8.831825 11.5676775 -9.155708 6.3937006 6.596891 -2.4039629 -1.1422307 19.073835 -7.550197 -8.936435 4.724738 -16.01173 11.968384 -36.39514 -2.0658848 -17.167006 -2.3540604 -3.904588 5.7169733 6.474258 14.515783 -7.3579683 -11.916343 2.1767766 1.8485465 29.903528 -8.15229 -14.525184 -13.423428 1.6188569 -2.44626 1.1613076 -8.365707 10.11416 6.184912 -2.1146858 -8.432289 -8.832044 16.941534 24.880281 9.932661 3.8770926 3.4835646 3.660167 0.2961521 16.840942 -23.812254 -17.766205 -10.498315 2.448819 -14.47684 -10.734198 -7.916365 8.743686 -1.5729631 18.93269 -2.7072089 19.6577 -9.194939 -7.526662 2.405666 11.035186 0.12418327 16.43203 23.619665 -4.281005 -9.355713 11.768058 -4.608022 -7.571134 3.0760448 -13.332402 4.249151 20.499184 2.2012987 1.9925332 -12.896054 17.165226 5.913372 17.578922 -2.2560987 19.658184 -6.239407 8.663761 -16.313135 1.50248 9.699776 6.3534045 8.292972	(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA(4-).
135942119	4.294514 13.170564 1.7702941 0.71928424 3.3074486 -15.69275 0.7949636 10.008387 10.018676 4.0599704 7.67073 -8.58733 -5.080308 12.5689745 2.1344972 -7.5792203 2.0224104 -0.60504186 -19.271503 9.074893 -10.9475565 -10.698711 -13.683348 -3.3238392 -10.796072 2.0789244 -2.408609 6.5076 -2.4921026 -8.518635 -1.088471 -2.1023283 3.6079307 7.5636473 14.746363 2.6725626 2.2901325 7.3380556 -0.7861248 -3.0450873 -7.305338 4.0413613 -4.0880013 -6.507966 -8.297992 4.40573 6.013945 -0.20200977 -0.72307885 -0.86250573 14.186034 -6.1109104 7.3401365 5.4971695 10.010175 -5.9450517 -2.7799788 -4.0249295 -11.697389 -5.613551 4.4721646 -3.5574358 2.9320357 5.617928 -2.501318 2.175765 1.903989 3.0100126 1.535161 -2.725508 1.6296337 3.5903997 -13.64058 0.15918306 -0.9447016 -1.2196755 -14.505089 7.4739294 3.7037592 4.557831 -1.8735565 -9.904945 -2.8538954 1.0559583 -3.5656216 0.9544435 11.910716 5.663309 7.23117 -4.365248 -4.285054 -1.5117167 3.2788377 -1.7094016 -7.689348 2.9916506 11.19715 -1.6526297 3.986928 -0.51602876 7.5648274 2.6980717 -11.043875 0.2512343 0.46023053 -1.8063833 5.8656073 -2.3073802 3.9439907 9.732317 -8.155852 -1.8353933 -2.8036482 -2.930689 16.854305 0.63113827 0.4546066 -3.3734007 10.619985 6.6891236 13.230536 -2.3882966 -19.35304 1.5295928 7.1017632 -15.327967 17.891796 9.519627 -0.4167007 12.167259 5.6367846 2.9094734 -13.878069 9.843624 20.626265 3.1998725 12.212187 -1.3045793 13.954794 11.889008 0.39460066 -2.2168183 1.3004963 7.334522 17.704794 -5.7944546 -2.0841634 17.878056 -11.135155 1.2906904 11.220527 4.1411943 -20.596098 -3.474357 -0.8434903 3.2011428 13.472348 10.516179 11.435902 -6.1369605 -6.1927266 2.8954659 -15.695099 -2.713113 6.690768 -10.856137 19.77569 5.167484 -10.756075 -0.9159951 7.743218 7.4805207 9.601891 -5.600469 -1.3017045 -2.8686125 12.964705 5.901296 8.138229 1.4656837 -4.8026967 0.90490294 -4.8348174 -6.009175 4.246202 -6.387154 0.73933417 -1.2002368 2.5113595 -3.8415022 10.995874 8.992469 1.0429951 1.2471068 -6.6282105 2.7601697 2.5265546 -3.6329117 -5.682187 -0.27068096 -3.592246 -7.8803935 7.226538 11.227178 7.6254416 6.6360283 1.1303452 -2.4941268 9.127425 9.058675 0.9519633 1.5649929 -2.5169742 5.4745655 -2.41732 4.595675 1.8073208 6.358169 7.112302 -1.7412704 -3.2078862 -11.909631 -4.68663 2.6596773 -6.4205313 -10.250635 -3.1205757 -6.3584614 2.448489 -3.385999 -1.9081511 7.604728 0.5470259 0.044686332 -1.216878 -2.8073943 9.67286 -5.266989 -2.522585 -2.7982228 3.3605087 -7.1224713 -4.3490863 -4.7448063 9.2798195 -0.46362197 3.4196415 -0.981089 1.6898717 -1.0837443 5.5169396 3.7975903 3.9400995 3.523629 2.448533 8.036824 -0.8047752 -13.020509 -3.1921887 -2.6511421 -1.6979041 -4.026817 -2.4446466 -0.5339439 2.8413026 -2.878704 0.6266951 3.6116827 4.613897 -1.4022377 1.9406393 5.20568 7.881961 -2.3286924 13.978991 7.2260456 4.5696497 -8.906749 0.32350692 2.9533587 5.4093447 -7.8495765 -8.663802 0.6037014 7.03772 -8.882774 -0.4442289 -5.395136 2.749543 -1.7578257 6.0933075 -1.9231757 10.731655 -5.963153 4.2503796 -8.265041 -7.60398 4.6404586 5.221911 5.789932	7-methyl-GTP(3-) is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of 7-methyl-GTP; major species at pH 7.3. It derives from a GTP(3-). It is a conjugate base of a 7-methyl-GTP.
119387	0.32449517 8.284186 -0.5717494 -5.2277684 1.3817818 -9.145 -8.389246 3.755875 -3.9118001 2.920427 7.403634 -6.587637 -0.021773182 4.4176984 1.2836946 -2.9061775 -0.4458283 1.2297702 -9.861808 5.014546 -7.8447285 -3.068171 -0.19206947 -8.490515 -3.3871381 -0.7394838 -1.0918524 7.6457167 -2.7883193 -4.46495 -1.879115 -2.5056443 1.0600432 3.8076038 2.0129313 5.420219 1.5577053 6.6323757 -1.7868099 1.6743382 -4.4981413 0.28208542 1.3159196 -3.9487233 -4.256458 -2.504698 7.1001673 -3.3988595 -1.858309 3.4360964 10.194967 0.6360996 2.939166 2.9524903 -1.0826969 -2.6439362 -0.332911 -4.8063946 -5.2677975 -0.5807191 -1.0785244 -2.1608794 -0.23703755 3.612918 1.049993 4.4293437 1.6769174 -0.26750115 0.6108472 3.5977037 0.039062172 2.1582978 -1.7112129 2.7471123 -3.9316754 -2.38704 -4.1425714 8.186151 7.254002 5.851814 -0.47319126 -4.8737855 -0.11732117 0.3504229 0.027240098 -4.8011937 1.0314991 1.0594121 11.979225 -0.94910604 -2.732867 -6.4604554 -0.13171239 1.245512 -0.68008107 1.4037986 2.5603373 -3.329558 -4.6367683 3.2216804 -0.094923764 -0.9329451 -3.6140172 -3.4595394 -1.6922531 1.7320867 -0.18483454 -4.785319 2.3229933 3.9872055 -5.867294 -3.386036 -5.3926134 -0.47070268 5.6689625 -3.4410653 -0.71593523 1.6673214 1.5437987 6.3169355 5.611605 -0.9577107 -7.9772005 -3.7247658 7.4767795 -9.1447735 8.197468 8.719798 -0.034082428 0.9726987 6.5649343 -3.7967904 -8.880281 4.4013014 5.9946713 5.0841465 -1.2306541 -5.872512 5.0137177 2.7005463 -2.4800751 0.683034 -1.1972467 5.1052775 13.212359 -10.781479 -1.9812247 6.4274125 -5.767243 1.8573716 8.475936 -5.5708365 -9.642976 1.6249415 -1.7662077 2.21828 5.609063 3.7985926 3.1061676 -5.848424 -4.190378 -0.7577881 -5.504983 -3.323035 5.2861743 -3.3463728 11.860773 5.1949973 -5.8637133 -1.5995107 2.439955 2.4028254 6.5166183 -2.0542955 4.700663 -5.232173 11.450103 2.838758 -8.629657 -3.785035 6.962043 0.8159262 -7.316736 -2.2635288 4.446982 3.4879282 -8.281347 4.7048945 0.84134084 2.619099 7.8222075 3.597156 -1.2208269 -3.745951 -7.2278543 -4.0278788 4.6020827 1.5686768 -1.100293 1.0679607 -3.6144052 -7.1549125 3.3631115 5.2138686 1.3595781 -1.0021181 0.20843449 -1.6736532 5.989211 4.615463 -3.8643894 4.3127885 0.9149168 0.86815923 4.3539658 1.4422239 -4.435531 2.624944 0.6308837 -2.2389343 2.4625778 -5.1196427 -7.8446403 -2.9984953 -11.417444 -0.18509531 6.898196 -2.0797918 0.61790836 -1.5518315 3.200911 11.95112 1.2006772 -3.255478 -0.57837653 1.0498847 -0.45756516 1.8610085 0.11066871 -0.4244084 1.9340787 -4.913019 -2.8020554 1.1304395 1.6413952 -2.8821688 5.282233 0.033915695 -7.1795936 3.7085795 2.043968 7.5354686 7.214423 -2.4239633 -6.0970554 -1.5431463 4.744471 -7.3254657 1.5971792 -6.847868 0.024921969 -2.942944 -3.6439314 1.6366239 -3.0008721 -2.615941 -2.6021407 0.5575646 2.2651544 2.5044856 2.2810874 -1.9167871 3.890257 8.490014 13.85702 -1.4818869 3.7015142 0.35439524 1.9604883 -1.5551696 -8.366578 -6.797235 -6.7895846 6.175123 6.722705 -1.2602947 3.6638446 -2.5414028 4.8639703 1.047781 5.795548 3.4894276 7.746893 -5.410502 5.589451 -6.733504 0.16339652 0.969739 2.2251174 5.720855	Nitroflurbiprofen is a carboxylic ester obtained by formal condensation of the carboxy group of flurbiprofen with the free hydroxy group of 4-(nitrooxy)butanol. It is a non-steroidal anti-inflammatory agent showing inhibitory effects against the cyclooxygenases COX1 and COX2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a vasodilator agent. It is an organofluorine compound, a member of biphenyls, a carboxylic ester and a nitrate ester. It derives from a flurbiprofen.
87435065	4.3426356 5.5735726 1.2625668 -6.4250145 -1.1041418 -5.338287 -4.5687566 4.1688595 -7.958437 5.8830023 9.52523 -7.037872 4.707748 -0.68225956 0.31563616 -5.496359 4.1195164 4.777988 -10.64799 1.936842 -2.3877308 -4.1127057 -0.16220845 -10.584037 -4.141685 5.010041 3.891889 10.28492 -5.800694 -6.845911 -1.1210785 -4.452307 -1.6774621 5.7124043 9.815424 6.8894415 -0.9560615 9.466105 0.64982694 6.7444134 0.16545472 -6.3095007 -0.49164835 -1.8304052 -8.368742 2.9143372 -1.4426819 1.6203921 -2.4798133 3.1478455 6.9126563 4.8115854 4.7151217 6.192981 1.8039056 -4.786202 -1.2594683 -0.3329019 1.8449793 -3.6733165 0.12395479 -8.006977 -0.18613094 10.539887 2.6225145 1.3042104 1.4937714 -0.13322516 5.2769876 -6.150075 4.2180114 -0.7389213 -5.4608154 2.2935665 -2.015583 0.42074162 -4.002113 6.328786 3.1227503 3.4852111 -4.878668 -1.2801692 0.8228671 9.272385 2.1524973 -1.1419334 -2.3863237 0.6985698 9.517251 -5.849317 2.5122733 5.162991 6.6497416 -0.19033748 -0.9863143 -0.66387165 0.19577444 -0.77852076 1.1477604 4.053016 3.9076498 1.4643164 -5.4282103 -1.7475957 -7.035771 5.911672 -0.562882 0.1543448 3.8882263 6.562539 -3.7801876 2.342876 -10.077243 -4.275851 -0.6686386 0.30400202 -4.044835 6.90581 4.93927 9.34764 11.0924425 0.5479943 0.87809396 -0.3679738 5.9103274 -14.7101145 7.8201385 10.186985 -2.1031525 7.3474703 9.309186 -6.2992153 -4.9898963 3.549814 6.9628067 -3.6639564 3.0488262 0.9830784 13.011565 3.356451 -3.3558242 1.0975084 1.8214707 5.0326777 8.680621 -15.348109 -5.345703 8.707347 -6.5314093 -0.21466085 -0.42697746 -1.366172 -8.293095 2.567411 -1.5633347 0.6829698 2.1660872 8.553363 13.706882 -2.268134 -11.491005 5.1877093 -1.6417804 -5.615545 8.076093 -0.21636815 4.287257 10.525732 -4.4557 5.138793 1.2154969 8.530574 -0.6920285 3.5028353 -2.1335661 1.7503769 12.161978 3.9631088 -8.036106 -7.3252907 3.1079154 0.36859012 -6.4419603 0.5017498 6.865215 3.525346 -5.1067433 -0.29420254 2.296464 6.813113 3.3555942 11.053745 0.62938964 -2.1376882 1.7150209 4.2721887 6.0540257 4.3472943 5.821236 1.9954345 -2.9295766 0.8438177 2.2134042 1.8364 0.77839094 -6.0582867 1.7819933 -2.6660962 2.9324782 -0.96950316 -3.2078278 2.5093198 6.8019447 -8.620361 4.8949347 -3.7908227 -2.941636 -5.926502 6.932059 -3.0547183 -2.9597342 9.416659 -6.9142485 4.590904 -14.723064 4.701509 -5.7007966 0.7313282 -4.7077036 5.4448614 2.7926733 2.1473975 -2.8064644 -4.9008584 1.1824865 -0.150653 8.019988 -2.7589207 -5.7946315 -4.3563385 -2.685438 -1.7494992 1.3986442 -2.284319 0.50679874 3.3218014 -0.3893329 -0.19586967 -4.2855997 8.291743 7.397128 0.7598657 -1.637191 1.3960844 1.8568734 -4.4463754 8.6764345 -3.6033483 -7.199615 -6.148566 3.437527 -6.6418376 -2.9428246 -3.7300043 1.9833968 2.4451616 5.8000135 -4.6746497 7.109952 -3.1201499 -5.1110344 -2.6651745 2.5331457 3.4757905 -1.7090064 10.240452 -2.4981823 0.4735899 5.229987 -4.26786 -7.950047 4.831411 -2.7104645 -0.2645012 6.209717 5.255278 1.9497921 -2.3293254 6.690635 6.374196 6.9398093 1.9068316 3.8417838 -0.18757586 2.4394228 -3.5152006 3.457513 0.94203955 3.868545 4.2596736	(6E,8Z,11Z)-5-oxoicosatrienoic acid is a trienoic fatty acid that is (6E,8Z,11Z)-icosatrienoic acid carrying an additional oxo substituent at position 5. It has a role as a human xenobiotic metabolite. It is an oxo fatty acid, a long-chain fatty acid and a trienoic fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 5-oxo-ETrE(1-).
83975	1.4648011 4.990525 -4.151661 -1.4284158 -7.521352 -2.5038066 -4.3013434 -0.3008749 1.2051759 3.7527564 5.781911 -5.0020156 -0.11521022 7.450476 -0.59656936 -0.87317646 9.651699 1.2606586 -6.952447 0.45781183 -0.4858172 -3.238738 -4.1239376 -3.299704 -3.3749857 -2.5759315 0.8454816 11.870718 -0.46164733 -4.435827 -0.11735866 -0.0026946515 0.7465454 4.632412 7.201677 0.85235476 0.30475608 0.7570677 -0.8237545 -0.8837316 -1.7654443 2.765393 6.7923117 -6.1964126 -2.9504576 -1.640498 1.2940884 -1.3120551 -0.7217437 0.7400565 8.067057 -2.332501 2.4511688 3.689397 0.2246598 4.1358156 -1.1240507 -1.2368126 -2.1671643 -2.4246023 1.8958523 -1.6696889 -3.9795794 6.151232 -2.8668652 1.9702107 4.0799427 3.236044 2.6155903 0.835745 1.1923114 2.9955344 -5.645406 -1.7012118 0.20627052 -4.439819 -3.602361 8.880762 6.7137585 4.5710936 -3.6039784 -3.7144296 -1.8518016 7.0198636 2.5472646 -3.6177871 0.34539127 -1.6256065 12.046634 -6.614388 0.54825175 -2.9193587 0.37971774 2.694021 -4.3154507 4.1934543 2.2844758 -1.1274356 -1.914587 -0.6232876 3.2569802 -8.42684 -7.1817417 -0.59475565 1.6293567 3.2788432 -3.2516973 -4.0629625 -3.709822 7.9137526 -3.801628 1.0179527 -2.213062 -2.9405975 4.029555 -3.7170434 -1.9832008 0.7316592 4.549548 7.4522676 1.2945884 0.02274692 -1.6627617 -1.6614466 4.721575 -9.7355 11.065712 3.9503088 -0.07695689 8.568059 4.848182 0.03106837 -10.34906 5.246374 11.057963 3.6408024 3.050136 4.5646496 7.92216 8.939032 -2.8202903 -0.7675228 -1.4885707 6.0219655 4.7086916 -8.170466 -6.9347878 6.8249846 -2.6590595 -1.6310993 -2.1043973 -2.5521648 -8.212995 2.9220495 1.8545523 -3.1364553 4.097585 3.915212 4.6188893 -4.907644 -5.7663565 1.9531779 -6.863319 -4.4413314 -4.9275312 -4.4277916 10.194203 5.7034955 -6.2426805 -1.6375446 0.051842898 4.330498 4.1220493 1.2961011 -2.0055823 -4.0848765 0.3585716 4.966074 -2.229241 3.2251062 0.7267435 1.4945014 -6.7580004 -1.3725331 1.7238795 -0.76453465 -5.21181 4.9512343 -0.32870582 0.20283996 5.038414 4.7403855 6.5080266 -3.1000273 0.31440666 -0.37661326 6.51282 -1.6288688 0.49329898 4.074919 1.848114 -1.3834041 1.20855 6.7908177 1.8698076 3.1744962 3.7170637 -3.3905592 1.7673011 2.6773107 -0.80046946 1.7078953 1.1977292 -1.8018639 5.405982 1.020535 0.4985277 -2.64539 -0.19232756 3.7137704 4.325608 -2.9772277 -5.5085635 0.15158151 -5.0848026 -1.8261718 1.3731211 -1.7230527 -0.40437096 0.69863784 1.4300823 3.963136 1.7681543 -3.2598753 -0.20307976 2.5925612 1.3084624 -1.2652482 -3.6016722 -6.2381353 -2.2472205 -3.1776748 -6.96687 1.2915812 -4.874943 -1.5500157 4.449664 3.874632 -4.395096 -1.2866259 4.5211515 2.1483932 1.7129825 -0.7253146 -1.8983502 2.4005504 4.211023 -3.725752 1.6770937 -3.002064 -4.1825233 -3.0578346 -4.923529 0.7330137 -5.5350814 -1.4696519 0.78432566 1.7755039 3.2294486 -0.8265596 1.5010014 -3.115843 1.0019567 9.9432955 5.7730217 0.3941143 -2.3412945 0.65338385 -3.0627217 -4.0502687 -11.997544 -0.85859007 -4.7427874 0.42535692 1.1422726 -2.6482506 -4.325069 -1.6156502 6.170532 4.850768 4.1044636 0.9716977 8.462532 0.8514545 0.938089 -8.299195 4.021212 0.6791884 0.7287438 4.3372436	Tetramethrin is a phthalimide insecticide, a member of maleimides and a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide. It derives from a chrysanthemic acid.
134160264	-2.2755978 3.1036606 2.4062562 -0.33682582 2.3953285 -11.0344715 -0.23072949 -0.59427583 1.8594152 5.7021904 0.37268937 -6.746638 -2.8089275 3.7778707 3.9110181 -1.4238603 2.803106 -4.356946 -14.831793 6.4979653 -4.7522144 -6.9587197 -6.3907256 -8.621999 -4.1050487 5.5802703 1.1330206 6.4104223 -3.1082544 -6.3032465 -1.8712153 -1.8323765 1.7499347 8.0409155 9.781219 1.5492523 -7.448939 8.912769 1.607186 3.7596266 -4.889523 -1.9719571 -0.16254488 5.4216757 -5.5179057 -0.88000935 1.2512304 2.9241533 -1.4639384 11.160046 4.9712443 -0.77127534 7.1355786 2.8049061 9.650733 -1.908049 -2.4537668 4.258696 -0.75995994 -2.297998 0.52319837 -8.840362 1.4615465 7.5365906 -2.7299118 -0.619833 -0.5051849 2.1863554 -3.27618 -2.8768795 1.5506516 2.7719226 -5.7509427 2.3436327 -0.97948647 -4.135431 -8.739346 4.039194 -1.2267987 0.46957356 -5.3576727 -3.294926 -2.6722434 5.1068583 1.8087031 -1.2074218 3.5602617 1.9609048 4.7544065 -2.1674228 -0.18787478 2.956511 1.3124582 3.0282335 0.41491303 -3.801332 3.0429237 0.20319337 1.4429443 0.93703026 3.6979604 3.421516 -6.3993134 0.8995071 3.468777 2.5850294 0.85014135 3.3857882 2.0119224 5.6264124 -5.3104677 4.1511416 -2.040307 -2.170197 4.230936 -6.0982785 -1.1831603 2.4952292 6.634592 7.0218925 6.266717 3.0950756 -6.3182316 -2.9255335 4.553746 -10.804158 10.234044 5.367299 -5.4938993 6.1988683 3.4229171 0.48259214 -4.9444776 9.504668 8.742312 -0.3020988 2.0944233 -1.2193136 10.171124 6.27575 -6.3768234 1.0077393 3.9731648 5.3631363 15.877026 -4.3216367 -5.2557945 9.794413 -9.517087 2.5523343 4.4231524 0.5617948 -6.1316304 2.6868525 -1.7460864 2.5187309 7.0804653 6.566084 12.886793 -3.633683 -12.648837 1.9141027 -5.0677714 -2.7346838 5.0061274 -1.0943351 14.289458 7.2381787 -4.8058767 1.2719032 2.632722 6.659014 3.223296 -0.33709672 -1.0827416 0.5730904 11.06564 7.736509 -5.3023043 -5.1262245 -2.4550307 0.7559274 -4.4130607 -0.84824777 3.5800219 0.18123978 -0.855922 -6.2835107 3.776737 2.2939723 6.26138 5.501479 0.38921928 1.5255694 -2.974386 5.3765144 -0.39669278 2.2794418 4.2184224 -0.84001863 -1.9367049 -3.8190653 4.278932 6.781077 1.464235 -3.2505422 -1.108133 -0.835608 1.8387247 2.2857056 -1.6823499 0.67817724 -1.1038235 -3.2975025 0.07149628 5.692893 -4.441205 1.1091511 4.289213 -5.372014 -2.4337308 0.48553392 -0.6880787 5.2791967 -9.698692 -3.124881 -4.3378034 0.23689875 0.10662434 3.5528305 1.9129585 1.7898299 -1.185419 0.20223187 -2.3962915 0.7028513 7.099372 -0.2669271 -6.085181 -2.1132526 -0.046609715 -3.5538385 1.8729604 -2.156686 3.5148864 1.4092964 4.0827 -6.3784404 -2.4663155 2.4275975 3.8622222 2.544242 -3.1536543 3.3819342 3.3421195 3.3756974 3.8532627 -11.42306 -6.0140123 -0.02927214 -1.2931147 -5.466155 -3.0065324 -3.713609 0.7002459 -1.418357 6.142916 1.8819077 8.883484 0.3163034 -2.1337085 -2.20675 2.9978669 6.33885 8.095515 7.1139054 -0.20163703 -3.6842697 4.0937843 -1.8502662 -2.7675383 -3.1314962 -1.8156629 -0.50816894 8.319766 -2.882544 -0.7521424 -1.2201552 8.739916 4.838159 6.8380947 -1.3276455 9.081983 -0.8041986 3.1820796 -7.6022687 1.5082976 -0.10567811 7.1195407 1.5528778	5-(methylthio)pentyldesulfoglucosinolate is an omega-(methylsulfany)alkyl desulfoglucosinolate in which the omega-(methylsulfany)alkyl group is specified as 5-(methylsulfanyl)pentyl. It has a role as an Arabidopsis thaliana metabolite.
86289409	2.075406 7.1500196 -0.96506774 -4.2410145 -12.195441 -14.551922 -9.057675 -5.276037 8.227364 11.758151 9.590858 -2.6125693 -10.442884 18.416302 4.533197 -0.34832612 16.985716 -4.5671854 -29.67825 10.159676 -9.553436 -28.038086 -18.685091 2.8012586 -16.620005 5.6542377 -1.0057905 21.843327 0.90562385 -14.845722 6.33366 -6.7014565 -3.8998132 12.106686 27.96227 -2.7929983 -3.97072 13.149679 -11.014599 -2.4094107 -12.917909 11.694598 13.863419 -7.728918 -2.6836493 -11.773153 0.007749427 1.2194964 -1.3986448 17.166718 12.36396 -11.975268 13.483067 -3.020862 10.673978 14.2096615 -7.1967998 16.141464 -6.357675 1.1731327 12.796743 -10.56023 -2.3594627 28.556667 -8.70473 -6.2583084 10.728278 11.7324915 5.8965807 -11.803483 -10.1650305 5.8658166 -19.136637 0.9577269 8.853823 -4.5975523 -10.339291 18.027199 2.8057861 11.270202 -14.498039 -0.50071454 1.7935436 12.493329 4.4178095 -13.110752 9.683377 -8.995904 21.083284 -6.077798 1.0431705 0.0029318035 -5.7499166 3.0616891 -8.466411 10.927267 1.7975428 7.2044673 -1.2878745 -8.831261 11.26962 -16.936752 -13.7465315 -1.0210673 15.674399 10.045101 -6.339894 -11.623196 -7.9407616 11.389227 -9.847404 4.5540733 3.8761482 -4.917526 23.150837 -13.36643 -2.5227313 1.7613933 13.364897 11.133035 3.1359808 7.496804 -8.222483 -0.011096207 14.820881 -29.758368 24.000095 8.869694 -13.044445 14.87445 2.059606 7.0764956 -24.36487 17.019672 27.926386 3.4876468 7.4184723 4.380279 19.909721 17.506586 -5.5809984 -4.19013 -3.7092273 6.3013506 6.9185944 -11.74783 -13.0379305 16.471767 -14.803541 -4.767559 -5.161771 3.0771537 -18.198383 8.272218 6.3977294 -3.3927405 16.942312 11.130429 15.330893 -11.915009 -17.411098 1.6287669 -8.976803 -7.1464653 -7.6071453 -0.8846153 28.918148 12.482703 -19.662785 -4.1066103 7.908253 15.748904 1.3844544 2.626142 -11.77444 -4.599933 6.9398694 18.897432 -2.6344314 -0.6963352 -12.546329 3.616742 -17.597494 2.8171098 4.1600313 -3.2306824 -8.59435 3.4222124 6.436737 2.2286475 12.253436 8.836849 3.4281135 -2.5324779 11.699832 1.0440061 13.723297 -1.030612 6.901237 8.076049 4.862483 6.007509 6.8298497 23.314182 7.380101 2.5925536 7.6136017 -2.5378726 4.2191253 8.149995 5.5283356 -8.3584 -10.657748 -14.2999115 -0.41389662 6.8141594 4.427654 -0.6564045 -0.071190715 0.81072843 4.352608 -10.945378 -3.1228232 6.4481874 -8.751695 -12.188678 -10.690072 4.3053885 1.9859303 10.777403 2.9186823 0.3957482 7.794445 0.6492024 3.0741942 -1.0979142 8.325416 1.9780564 -14.331949 -18.221725 -4.283388 0.098657876 -12.631964 2.2901368 1.9851336 -4.813994 -0.6169488 1.9404703 -8.582556 -16.459417 10.299716 2.368217 -5.5963593 11.259993 5.457811 12.036525 6.43456 -8.839419 -1.4374473 6.04061 -16.961037 2.86148 -6.080051 -0.46002448 -5.5341144 -5.7109876 3.7053826 -2.7606523 12.293278 -1.8812678 1.5325387 -8.526421 -3.112338 6.523104 18.229555 3.7285085 0.8878745 0.5625154 -6.833153 0.04582445 -16.689184 -3.6689186 -1.1100214 11.800206 4.3663287 -13.828389 -24.124773 -2.9845383 18.950285 8.663569 8.220456 -11.559203 31.031498 -4.1079297 -9.909195 -28.64565 -1.4615107 -7.3077917 4.5231905 10.747809	Mutalomycin sodium salt is an organic sodium salt that is the monosodium salt of mutalomycin. It has a role as an antimicrobial agent and an ionophore. It contains a mutalomycin(1-).
40466882	2.765755 5.184213 0.267128 -4.324291 -1.0622029 -10.787802 -4.781593 1.7210398 -4.220392 4.117613 4.3337154 -5.019967 0.43347526 0.14872792 0.14505033 -1.7610469 1.8362094 1.3654777 -3.5562007 6.694471 -6.770192 -1.0319409 -6.1229925 -7.790359 -2.5986285 1.5548946 1.9164814 6.7115912 -2.1061428 -4.1289873 -1.7569382 -1.7958053 0.3410975 5.4657974 4.0366254 1.3403953 1.446884 2.520018 -0.47131062 3.9662302 -4.036925 0.34968296 3.906382 3.056744 -4.5769343 -1.2950271 3.5077133 -1.470907 -1.9678673 1.8377736 6.2435837 -0.9068398 1.3230501 1.716769 0.8323746 -1.1314213 0.10837779 -1.2999936 -4.353294 0.2562171 -0.26127407 -2.1247962 1.1001123 5.687732 -3.7386563 2.080652 -1.3018336 1.6247829 -1.3889937 1.3016418 -0.47298118 6.0925283 -5.370309 -1.3245466 -2.3872077 -2.5586288 -5.435561 1.6805933 1.3132542 4.747616 -2.410517 -2.6232166 -0.80353427 4.8212523 0.14772215 -5.277502 1.515929 0.3272843 5.2979536 -0.45749205 -0.5014868 -1.1026024 -2.607372 4.6009154 -2.660664 2.271136 -2.4719846 -1.5162814 -4.408903 -1.1001546 0.78742915 -1.7277563 -3.9570234 -1.4566338 2.1618702 -0.90785486 -2.401685 -3.420019 -2.5390034 6.502239 -0.48084706 -4.1167517 -3.2766795 0.5228704 5.100932 -6.047387 3.5409276 3.132088 3.7814019 4.18659 1.9741902 -0.74974793 -3.7744555 -0.24516645 4.9887557 -6.8773932 8.863858 4.6130104 1.3341744 0.51153785 6.464739 0.9424294 -8.132434 6.0452843 5.638472 1.5190588 0.2091333 -0.9508338 4.678213 2.8299701 -1.8685313 -0.3417669 3.0772717 4.676758 8.538855 -5.221566 -2.3441823 5.648573 -4.165002 2.6550043 3.3629892 -1.3226879 -6.099143 -0.41859204 -0.43121356 -1.7082605 3.7662764 1.4045012 3.0156894 -4.068855 -6.7673855 -1.3400204 -5.5550327 -3.583778 -1.0861942 -6.3592076 11.533484 4.572159 -4.7838736 -2.1880393 -3.4831226 -0.8555089 4.475444 0.9766889 1.4543777 -3.9819968 5.199967 6.030427 -5.9707046 -3.6481981 6.9791055 0.36844862 -3.015796 0.80713624 4.190326 -0.5719031 -4.707832 0.3009926 -0.34365597 3.2455451 8.784231 2.0099854 -0.22492726 -4.016228 -6.160301 0.4806195 2.8940654 0.4904396 1.3294339 0.57153386 0.3965262 -5.208812 2.9642057 5.2147818 -0.05552789 0.05040714 4.034105 0.740293 3.3214183 5.223557 1.2803924 1.4165834 -0.51712745 2.052662 4.293715 3.642786 -4.2375307 -1.7150192 -0.5138404 -1.6679535 4.101564 -3.494079 -3.7055342 -1.4594557 -8.706741 -1.2503053 -0.5818207 -0.23068005 -3.3082488 1.9297519 1.3103961 4.006526 -2.0168107 -1.1123908 2.384999 2.0917926 1.222184 0.23051497 -0.10605597 0.10779868 2.1506345 -3.6191704 -3.0945253 -0.33246574 -1.7031138 -3.995975 0.9655241 0.07892596 -6.1745963 0.85514164 5.915342 6.0519085 2.2917657 -0.11116896 -2.4285386 2.5012884 4.0262265 -7.23244 1.2179141 -1.6464512 -2.113421 -2.4651365 -4.3260098 -1.0760576 -3.0887868 -0.9179495 0.9486802 2.6328342 5.2766523 1.8721106 -0.19461916 -1.2293409 4.498762 6.3976464 8.541646 -4.037242 2.5926685 -0.50158393 -5.8090835 -3.0470433 -4.824657 -3.42363 -4.451205 1.6352298 3.0928752 -2.5193188 1.4571666 -1.4497552 3.4679568 -1.6673882 6.9733725 -0.23652756 5.9908223 -3.3161833 -1.6235542 -7.314991 -0.87173223 -0.7500595 4.0170393 3.250584	Zofenoprilat(1-) is a monocarboxylic acid anion that is the conjugate base of zofenoprilat, obtained by deprotonation of the carboxy group. It is a conjugate base of a zofenoprilat.
19872	0.12462793 1.931556 -0.5889676 -3.6915908 -1.3965706 -3.9462466 -0.09747715 2.6652086 -2.7562902 1.5394382 1.6972566 -5.606645 0.65933025 -0.8604169 -1.2139289 -2.539348 0.4217126 0.42492697 -4.691549 1.5872387 -3.1905677 -3.2330894 -0.60145175 -6.03843 -1.4910651 2.3224554 1.1818255 3.8467202 -2.8146648 -3.7254758 -0.8710422 -2.771592 0.18423046 4.4364285 2.6541018 3.4373531 -1.9954377 5.723875 0.15580712 5.069939 -2.1962202 -1.4843616 -0.18538493 -1.3932194 -5.547527 0.17012212 -1.0003544 1.9233044 -1.1227033 4.1032386 3.03973 1.8334707 1.555537 3.9867914 2.397207 -1.0427827 0.67566776 -0.035164133 0.18006149 -1.7676647 -0.63915646 -5.4415536 1.8461441 6.1176696 -0.43087026 1.7010827 1.8621937 0.09343155 1.9217505 0.057209224 1.0177253 1.8725696 -3.225028 0.9005277 -1.5118437 -1.2142347 -1.7630337 2.2345676 0.44787562 1.6406299 -3.5392783 -1.7819226 -0.4969571 3.809606 2.1888962 -2.2299402 -0.1732024 2.1331983 4.944783 -1.0400083 0.53001255 2.1220083 1.2977637 1.2496805 0.13373457 1.143982 0.4184217 -0.41392326 -0.47874394 1.1926847 2.0496528 0.7587815 -3.4189715 -2.369378 -3.2065809 1.2646416 -1.688325 1.0218214 0.115001254 3.3951979 -1.734641 0.018835593 -4.312613 -0.7700998 -0.40263084 -0.72951186 0.80328184 3.3340735 2.1260128 4.6246705 3.181819 1.6815671 -3.357302 -0.7897953 1.0575243 -4.3240476 4.150976 5.4513564 -0.8593441 1.0632817 5.484919 -1.176972 -3.5930493 2.4426467 3.9757152 -0.5619354 0.64467245 1.1846306 8.852234 -0.5645011 -2.9436693 0.38973594 -0.36542872 3.6544368 5.685254 -7.7911043 -2.5053983 3.462917 -2.7217038 1.7735075 0.05995606 -1.2025442 -5.5218873 1.7638247 -0.3372084 0.8184384 4.750542 4.474525 6.0701056 -0.6841129 -6.2069116 1.1877036 -1.6989199 -3.9004545 1.4353346 -2.0371606 5.5327883 4.1585784 -3.245974 2.010414 0.7791903 4.1364326 0.8171073 1.301451 -1.6770146 -0.7579594 7.5225444 4.293109 -5.2647247 -6.455043 2.4324565 -1.3182524 -4.1261983 1.7920952 4.427512 2.3822799 -2.877862 0.6844021 2.5710852 3.9888566 3.2676172 5.6828094 0.15383193 -1.7196014 -0.8602478 0.37085947 2.6932702 3.015523 1.7373532 -0.4828135 -4.070569 -0.12438925 1.6685342 3.387275 -0.7292258 -3.089076 1.7074685 0.47074497 1.9498307 1.9933071 -0.23340015 0.6152194 1.5377231 -3.2823348 3.1159956 -0.63641983 -4.338201 -1.8880925 4.7613583 -1.0750513 -1.7335626 3.2093668 -3.9542177 3.6451485 -8.354078 1.104244 -2.4838939 2.9409206 -3.601338 3.277584 0.6412448 1.1490002 -3.3408751 -2.572866 1.2185167 0.85876787 4.482405 -0.1891272 -2.570345 -0.48556262 -0.79462564 -0.0927614 0.555748 -0.45757368 1.321833 -1.4758995 0.30830002 -1.4822191 -3.4725165 1.1116724 4.1405144 0.5512772 -1.8136948 1.5805864 -0.5243025 -1.2337613 3.8072498 -2.3353286 -1.7508956 -1.539638 0.71717066 -3.8010123 -0.3130384 -1.5073674 1.2210706 0.97500587 2.1592875 -2.275184 3.5100458 -2.5640056 -1.765111 -1.0651773 2.1323442 2.3036087 2.0439153 2.955791 -2.2408228 -1.4872185 0.9009022 -2.170495 -4.310949 0.7442194 0.7738328 -0.28003794 3.8731103 0.38124126 0.68491614 -0.49049935 3.4072125 1.3937106 6.042788 -0.5102211 3.3080518 -2.0041237 -0.46904415 -4.6350293 1.5569888 -0.5206296 3.361586 3.416712	2-ethyloctanedioic acid is an alpha,omega-dicarboxylic acid that is suberic (octanedioic) acid bearing an ethyl substituent at position 2. It has a role as a metabolite. It derives from a suberic acid.
21122975	2.616003 4.5598593 -2.3455462 -1.2354541 -1.4959948 -5.4527183 -4.966984 0.18130323 0.7787616 4.9045405 5.6217494 -5.491153 -0.19193478 11.235273 3.405913 1.3568052 7.7832837 -0.37905186 -8.583668 5.6653633 -4.4898973 -5.9517646 -4.4135046 -3.763867 -3.3779552 1.6790683 0.17332071 10.94003 -0.39999098 -3.2076743 0.7040877 0.61403 1.6966172 4.86777 6.10982 0.020021066 -0.4049666 3.0896199 -2.9034119 -0.9797824 -5.222706 1.9759527 7.1233034 -2.4161952 0.7654849 -3.7831528 4.3404555 -2.3914032 -1.2606943 5.1556993 4.958148 -3.0639415 3.7253113 0.05618518 0.9853864 4.570762 -2.9237142 2.2817514 -2.1406693 0.9062586 0.96441615 -2.016525 -4.0957813 5.34302 -2.1217685 -2.104588 0.93263316 4.298798 0.16705185 -1.2937108 -1.6266165 2.6732306 -1.9503962 -0.022443078 2.5871952 -5.6202188 -4.851689 8.925308 5.793169 4.8445272 -0.69371116 -3.416083 -0.116925016 4.007176 0.97461146 -5.1075144 2.5031621 -3.8937984 10.144749 -4.951151 2.6709442 -3.8620248 -3.2144802 1.6179404 -1.8700165 2.3842316 -0.2967655 1.0527067 -4.817154 -1.6892037 0.24377781 -8.266296 -8.33086 -0.20475978 7.696441 2.4737833 -5.0283675 -6.496731 -2.8281667 4.8628182 -6.5266566 -0.33217424 3.6862128 -1.6520532 7.301171 -6.2336044 1.4298427 -0.8027903 3.880141 6.239093 2.325746 1.614181 -4.8886333 -3.2294009 8.554341 -8.611263 7.3558574 4.267423 -3.421105 5.380626 2.4733646 1.7264564 -8.386267 1.0992665 8.857887 4.7233167 3.3778157 0.6941669 4.6998353 7.460066 -4.771868 -0.08084667 0.4603657 4.205083 4.0682664 -2.8882637 -4.4871554 2.8748455 -5.1038175 1.3284059 2.1220481 -2.2482598 -8.386251 1.1051702 0.9121785 -0.68370056 6.358925 1.4428196 2.6013787 -5.60564 -4.9458575 1.0032015 -5.8584437 -2.3821146 -4.374189 -2.0746872 8.74599 2.4634361 -4.036885 -4.2628703 -1.5622257 1.4644374 3.57057 -0.2523554 -0.8911947 -2.963523 0.57763124 5.0610886 -2.3236587 4.745472 0.7569441 2.8276906 -7.5854154 -1.2383796 4.024839 -1.8335559 -2.7481656 -0.11111016 0.36887807 1.6990284 5.9974694 2.349557 3.4255855 -2.7202854 -1.5912794 1.4744247 4.9582286 -1.2231835 0.66326046 2.1967921 4.135279 -3.9734175 3.9518974 4.4990625 3.3999894 3.4444134 0.7562194 -1.3159665 2.4772081 4.366849 0.49574667 2.3765013 -2.131365 -2.8602746 3.1038787 2.947734 0.023224812 -2.045852 -1.8073925 -1.0382068 3.8249803 -8.27183 -4.322885 -0.41660663 -1.5600122 -5.457884 0.5590458 -1.1648449 0.4767989 -0.15742663 1.509211 2.6770785 4.837325 -0.79913634 -1.4739435 2.3573651 1.3385987 1.3485948 -0.0055256896 -5.234779 -3.6730292 -4.7143726 -4.8334723 2.069432 -3.3001645 -1.9964372 2.0762227 2.8911676 -1.398399 -3.0290048 2.550966 4.154432 -1.1503848 2.2132604 -1.4026375 4.1974196 5.004225 -5.1779675 0.41824704 -0.7721854 -4.484517 -0.6671804 -5.0587707 1.4825355 -8.157313 -4.0038376 0.07279375 -1.301626 2.8290982 1.9737169 0.18160005 -2.0830052 -2.4127793 8.398075 7.993102 -2.7333364 0.802829 0.89076394 -1.2228363 -4.602813 -8.546951 -6.830796 -1.048691 3.455965 2.2994475 -7.108637 -5.1024184 -1.697332 8.410387 2.9160933 -0.82684475 -1.610011 10.108523 0.65351737 -0.8929594 -6.853722 3.250114 -3.7888842 1.1569756 4.6554103	6alpha-hydroxyestrone is a 6alpha-hydroxy steroid that is estrone substituted by an alpha-hydroxy group at position 6. It has a role as a human urinary metabolite. It is a 6alpha-hydroxy steroid, a 3-hydroxy steroid, a 17-oxo steroid and a secondary alcohol. It derives from an estrone.
90657952	9.601427 21.225365 7.500863 -11.077747 7.1136975 -24.613464 -6.048053 18.294296 1.8923812 15.706468 19.966454 -16.540636 -0.18401471 6.143258 5.0718884 -13.147469 5.3027306 2.95312 -34.469376 10.63052 -22.598928 -18.832298 -17.683064 -22.269987 -17.897924 11.65097 4.45656 21.666466 -11.176061 -17.769594 -0.89681745 -5.215736 1.5959533 17.990377 23.037378 11.077214 1.6757604 25.3273 -1.3829836 8.761677 -13.731375 -6.1833477 -3.939587 -9.138182 -21.957834 2.1846683 7.0880213 1.0989575 -4.7305093 9.692896 25.657337 1.0382041 17.22657 13.370768 20.011013 -9.850107 3.2772317 -2.9473746 -8.586572 -13.601604 5.279614 -17.11355 8.4267845 19.399797 0.98881733 -0.41585672 7.252866 0.35647476 7.525166 -0.90275365 1.0193195 5.7784424 -21.311941 9.550136 -2.978896 3.093097 -18.448221 10.473454 7.4161882 5.9461894 -11.445331 -11.111791 -0.72351295 11.500734 3.1985087 -2.2507923 13.580772 9.551087 21.528444 -12.210052 -2.5392704 3.1017866 10.331189 1.5167176 -7.87696 -0.37283435 15.42803 -1.417081 8.688411 7.370712 12.005852 10.818643 -12.984541 -1.4532535 -7.936893 0.35794175 1.9663771 -1.7962112 10.662716 25.724108 -20.66687 -1.5546257 -16.747408 -3.7680187 15.02198 0.5437142 -4.485834 2.1913142 17.290354 17.880955 26.142927 -1.4182143 -25.753796 -0.5234286 14.3243265 -31.978647 31.216684 21.652548 -1.8682619 24.523535 18.960094 -4.95782 -18.587408 19.4827 27.433817 -0.09527297 10.624758 0.8678578 32.454426 15.271983 -3.9186068 -5.300828 4.670698 18.735884 31.335064 -30.228533 -6.881971 31.35302 -26.597086 2.8593807 15.107778 1.0907133 -26.341005 2.9446375 -7.8911676 6.3471937 19.351725 25.213074 29.924128 -10.955303 -19.009407 4.9115567 -22.462729 -14.541345 13.947171 -11.074011 27.647331 17.112518 -20.556793 3.2798703 9.099094 16.496635 9.7067585 -6.069948 0.29905054 -6.862198 29.770245 11.645638 -5.1991825 -12.014585 2.2925608 0.8297652 -8.917931 -2.6696467 15.436768 2.9087398 -4.319181 -3.0019193 6.31071 4.579312 14.595815 19.914148 0.48718166 -3.5106907 -7.425306 5.790195 3.6003563 0.22116743 0.25812855 -0.39302772 -12.094233 -10.758328 12.708269 18.290808 3.6435728 -0.39263487 3.120606 -3.3476884 13.566966 12.735522 -0.77516234 3.157501 3.3937895 -2.4632616 0.08471955 8.657467 -6.9595504 5.214883 17.597929 -2.4557781 -4.458147 -3.8395216 -12.000246 9.55498 -26.260916 -8.673032 -6.848573 -0.90018064 -2.460119 1.7930034 -1.0326962 13.634397 -7.8290076 -9.237381 2.483619 2.0621948 24.451931 -5.458808 -4.1492615 -4.9252176 6.400145 -1.8309411 0.47801238 -8.436873 13.62014 1.5759672 4.37528 -6.932297 -5.641215 4.8722177 17.340181 6.6323276 5.322029 1.1568626 -1.0455848 5.882859 9.108889 -22.5069 -9.16409 -7.4154015 0.60962945 -11.002245 -3.8964412 -5.7799234 9.840314 -3.537026 6.3892627 0.08269513 14.365671 -7.8236737 -3.3921432 4.0177917 14.844616 0.87842906 21.05134 11.657228 -2.2925653 -14.374483 5.0878663 0.49099123 -0.9398796 -6.344852 -11.140613 -0.8442013 18.181618 -5.0119815 0.44803464 -9.179974 11.50982 -0.40655228 20.76305 2.447829 17.192265 -6.1606717 6.7068415 -18.947298 0.12386208 9.44821 7.4299874 9.9451065	(11Z)-hexadec-11-enoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-hexadec-11-enoyl-CoA; major species at pH 7.3. It is a conjugate base of an (11Z)-hexadec-11-enoyl-CoA.
46931105	0.22657797 1.0344434 0.32855153 -1.131407 -3.9898272 -2.560645 0.52165055 1.5759934 -0.9843051 2.43442 3.620099 -0.75607634 1.1641034 0.77295077 -0.3021438 -2.0543313 2.3313107 -0.17779556 -4.7863216 1.0137764 -3.705944 -3.2689312 -1.1822293 -2.874222 -3.6332655 -0.5293872 2.4040818 3.5652027 -1.2968398 -2.2619786 -0.8589652 -1.5305028 0.49735427 4.411693 3.2947924 3.3789663 2.1475947 0.94298464 -0.40997374 3.2788737 -1.2865926 -0.65419936 0.12822115 -1.7427086 -1.8296816 1.2532179 2.523935 -0.61037624 -1.6206189 1.6239765 4.0262275 0.7009785 1.8625808 0.92241526 2.313932 2.4511044 1.0531393 -0.45309174 -0.38470778 -0.92672044 1.590841 -1.1249807 1.3670393 2.4774444 -1.339734 0.8376342 2.7776327 0.4668072 1.4059297 -0.87345755 0.41885138 3.0002975 -3.1902416 0.9234243 -1.0185776 0.37041298 -2.8222647 -0.33772126 0.9104297 1.6618586 -1.7970989 -1.3390876 0.27147028 1.5993423 1.0527463 -2.2112405 0.28558394 1.4845321 1.4165789 0.12946652 -1.3526231 -0.9165616 0.45861077 1.6024902 -1.1361399 2.0775576 2.001648 0.49153954 -0.23490292 0.15555735 2.0485423 -0.20868775 -0.10888407 -1.4509785 -1.4305958 -0.7642453 -2.4072497 0.82499164 0.94438124 2.4059072 -2.9861054 -2.628022 -2.6761692 -1.6665514 -0.12622556 0.20712644 -0.1950463 0.48947805 1.3041444 1.7445403 1.2681191 -0.79608023 -0.42712724 -1.3508697 -0.34085336 -3.0983267 3.2892306 3.0502558 -0.58936816 2.1788273 2.349547 -0.7337606 -3.3346996 0.68781155 1.7657492 0.24933691 0.22149256 0.043224275 4.3743916 1.0377376 -1.8101658 -1.1081802 0.6673709 2.9406478 3.7662404 -4.634051 -1.645265 2.2297003 -1.4408765 0.027245246 0.079859674 -0.8686557 -4.0355034 1.0124806 0.46576086 0.07919444 1.1949954 1.0305707 1.9635276 -0.99853045 -1.4908941 2.093063 -0.6624219 -2.4094558 -0.28833658 -1.4703149 2.8387785 2.292671 -2.7261527 -0.38556334 0.59375674 3.6492124 0.3554097 -0.29263628 0.54750013 -1.32889 4.0117083 3.1479785 -0.833677 -1.7795408 2.4692183 -1.4871213 -2.1797647 1.4517348 0.035651475 -1.0162042 -2.0071306 0.7805718 1.0072519 0.74856603 2.3667614 2.714554 1.8194354 -1.3277678 1.099256 2.1298048 1.609697 -0.71786106 0.4317704 -0.07723111 -1.4246583 0.040279403 1.5353637 1.620501 -1.4001266 1.0521401 0.48916137 -0.13504402 2.4529953 1.3227618 1.3115405 0.889522 0.056510843 0.3215021 1.8262271 0.63409567 -1.602798 0.6662286 1.4689244 1.6392627 0.8507134 0.42178044 -1.0344328 1.2150978 -3.2119899 -1.1780782 -0.2669323 0.6869524 -1.036421 0.5309989 0.494867 2.9355173 -0.7851321 -0.6290582 1.5021362 -0.5302919 0.7441061 -1.2797161 0.011677623 -1.3317475 1.1510907 1.2076606 0.38067758 -1.2830844 1.1129539 0.384942 -0.2896321 1.2261362 -2.1447124 0.6563499 2.324888 2.7516136 1.2762839 2.0177078 -1.4978708 -0.2371252 1.6104251 -1.8614949 1.2300843 0.75946647 0.2679803 -0.22067708 -1.1564199 -1.5947928 -1.0996937 0.5798619 2.4356387 0.4585202 3.3435173 -1.1882188 0.23364985 -0.36532998 1.3606824 2.5574746 2.6351829 -0.86837083 0.08488926 0.8257516 -0.5967909 -0.99989396 -3.1758559 0.17557168 -3.5893147 0.6995026 3.1949627 -0.50953025 -1.241947 -0.1485315 2.404436 1.5770614 4.275435 0.33297947 4.0003543 -2.1163244 -1.1715783 -3.1789978 -1.1084646 2.2112043 2.2342505 0.08395791	(R)-4-dehydropantoate is conjugate base of (R)-4-dehydropantoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 4-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-4-dehydropantoic acid.
13489094	-3.5793326 16.016645 9.568996 -0.13864575 1.7004576 -40.86523 3.9843554 -1.1588706 25.334595 7.9085455 -2.4687376 -11.299127 -20.700453 17.032087 10.942339 -5.961074 10.909233 -16.324095 -49.565754 23.24518 -11.187586 -27.906034 -21.880037 -9.817436 -19.412832 5.2879715 3.5176897 11.567858 3.5028465 -10.021745 4.2860727 -2.5829477 6.45645 17.248613 35.7572 -1.8195815 -10.499448 19.868464 4.123599 -0.7255741 -24.14981 6.0403514 -4.7047095 2.7493072 -5.2641387 1.4541206 -2.1349428 14.446432 -1.8456795 42.143665 13.272329 -6.190316 19.634867 1.1196481 29.443237 1.0197052 -8.6008215 18.293034 -7.9693513 -4.0884943 7.436291 -15.408895 0.2888883 11.27406 -10.6920395 -2.2755044 6.811562 9.093864 -3.1374643 -16.69582 1.1587985 9.656955 -16.13191 9.772741 1.7803692 -13.381076 -31.83405 24.081799 -3.3953886 3.9651272 -14.894235 -14.160369 -9.782209 4.654322 9.604906 -2.3480983 19.513535 5.575879 14.39642 -7.729092 -0.94600916 -2.2345765 -1.6217886 3.584344 -1.7879043 -11.837471 16.1255 7.482748 0.18665762 -7.1573386 18.394812 -1.0939486 -27.340586 -0.31764954 19.654585 9.803211 0.14201543 5.344123 4.0739374 6.9245486 -13.446245 13.62701 11.211838 -5.5628476 29.71973 -19.345886 -10.017851 8.663105 21.246355 15.985677 20.195919 6.8522425 -25.213312 -7.0433555 10.973319 -39.37356 29.915457 15.036948 -25.42266 14.9709635 -1.1713568 6.8640594 -21.445192 30.646765 43.492386 10.370071 12.354815 -6.773539 27.685349 26.82292 -18.29729 1.0102472 9.511317 7.331698 44.440407 -12.174671 -16.712698 31.15321 -25.471647 5.7727594 20.066284 8.41281 -18.515116 6.3156157 -1.3143811 13.933428 36.973488 19.963917 38.156055 -8.280468 -34.875324 2.6728737 -15.992363 -0.67136896 11.739895 -4.6671104 57.898567 13.359343 -19.245779 -0.7714933 15.531513 21.936977 16.175684 -6.622071 -6.4052315 3.1369126 23.24367 22.432444 -4.9238396 -1.7514408 -22.92288 5.0699677 -19.673111 -0.6595065 2.2340121 -8.616902 8.986565 -18.086418 6.4905653 -3.0962598 12.26635 10.851041 3.659345 14.701581 1.1069077 16.344606 2.7136374 1.740948 3.5894043 4.4160037 4.0911427 -1.8816026 11.372353 26.241095 12.111311 -2.1331682 -7.0354686 1.2385685 -0.8164807 17.475645 4.57042 -4.5333385 -17.095062 -8.581543 -11.538245 15.808207 -3.652024 1.5618284 9.942379 -14.656592 -5.758679 -5.284688 1.088398 19.340103 -7.2631097 -21.163458 -19.590448 4.4879684 11.361627 7.7224636 1.5898905 5.191375 7.666159 5.1743293 -6.064842 1.6505257 23.965996 -1.2521409 -27.445972 -11.988221 -8.582385 -5.0263314 -1.9478791 -2.8442757 17.834465 6.146673 2.372526 -14.467693 -4.469861 -4.168377 6.147617 6.376085 -14.417833 11.071313 15.764844 17.803175 -0.96929425 -30.541758 -14.637105 8.172401 -16.15385 -12.77583 6.578347 -1.0427682 4.083234 -9.357057 15.143406 9.3392515 18.381294 -2.636804 2.216939 2.229409 0.6488847 0.6205609 31.802063 30.25074 -1.6231453 -14.210225 14.08347 12.355312 3.6061833 -7.860635 2.7232726 -0.72921175 20.18064 -17.881746 -12.754828 -9.63779 24.723143 7.754986 6.61504 -10.183179 34.775177 -1.8000829 9.6316395 -27.643152 -3.8146644 -8.25633 16.34866 7.314771	Alpha-maltopentaose is a maltopentaose pentasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.
5282419	6.3759413 6.816838 -2.9347312 -5.5068398 -0.37479255 -0.35837013 -5.7872877 3.9262903 -4.580276 2.6221523 6.67682 -7.2009964 0.14314261 5.815687 -0.47704232 -2.7929285 6.5933285 0.6675697 -5.564492 3.8812494 -3.4440234 -0.7879376 -4.415124 -4.4992666 -1.0869453 1.2738231 1.5929238 7.916029 -2.8179333 -5.7136307 2.1696877 0.5296031 0.7454959 6.069543 3.394918 2.4282908 1.8863341 4.3389955 -1.0522211 1.8986528 -3.4966097 0.12361765 5.0353827 -3.0252633 -2.8729892 0.64571977 4.798547 -3.63235 -0.029185794 2.8338432 4.760662 -0.0037071928 0.78177667 2.5666485 -0.7780878 0.19084148 1.1967732 -1.8185614 -4.0181365 -0.78577423 2.4776015 -3.0507908 1.1198102 4.5021205 -1.3975737 2.1410625 -1.2752981 2.689173 0.12253809 0.7114996 0.469443 0.85322857 -4.191825 -1.5963938 -0.38262376 -1.541607 -1.2200274 5.3680706 6.673445 6.305629 -3.9932754 -3.4491382 -0.43579882 6.992924 0.79089904 -4.430897 2.2841387 -1.3535323 10.047797 -4.45612 -0.71767974 -0.2446218 -2.209995 2.9364576 -1.687447 5.5810804 -0.9756267 0.41902697 -2.0406396 2.9141066 -0.3172704 -6.0945873 -6.7673683 -0.044965073 1.3078084 1.3920399 -1.2863104 -4.7969146 -0.8643693 5.239985 -3.699043 0.029192924 -1.3494432 -0.5008291 5.9808335 -4.96698 2.314729 2.6818545 2.2045612 5.892455 1.5828915 0.766545 -3.6422496 -0.9637092 5.5757585 -7.919731 7.8124475 3.53981 1.5621738 5.4709296 6.248705 1.1315176 -9.692853 5.838973 6.671235 0.88662976 2.2135422 0.873543 5.775791 6.342625 -1.6201543 -1.5546072 -0.7071515 2.8189137 6.2010894 -6.66656 -5.030602 7.941676 -5.0928698 2.0830843 2.3894024 -1.1000272 -6.407022 1.3145174 -2.1594534 -1.8051924 3.4519815 3.5097964 3.2158828 -4.1059837 -5.1051464 -1.7346967 -9.922483 -4.128915 1.403166 -5.0385222 8.517928 6.5909147 -3.125477 -1.451454 -1.9981812 0.93703985 4.6856737 -0.5857979 -0.1660786 -2.602452 3.4681838 6.042729 -7.066853 -2.4597325 5.782584 1.3518376 -3.1101346 1.9584079 3.8724396 1.0641168 -2.5470061 2.4427803 -1.8273499 3.4190414 5.83765 2.2127314 0.68239474 -2.7898128 -4.477958 -1.2601347 -0.73195 -0.87264967 1.6678725 1.5312148 2.0819428 -5.446361 0.91592 3.5125756 0.49881408 1.5811931 1.9945946 0.17210802 2.0344207 6.0961614 -0.56145567 2.7980914 1.4604427 0.82351476 3.6230817 0.6399874 -2.748882 -1.4655709 -0.7831381 -0.7469743 3.5195389 -3.8819222 -5.8476157 -2.4106672 -6.215908 -1.0704138 1.6653181 -3.0474398 -1.4439298 -0.23510435 -0.09356903 3.2893844 -0.660181 -1.8922019 -0.19830388 3.1706846 0.4937749 1.8946452 0.45108345 -1.1197801 1.2658398 -5.422013 -4.6436033 0.36981183 -2.690283 -2.666256 4.0380855 1.416107 -5.605619 2.48306 4.050741 4.925727 5.166587 0.059107915 -2.5747547 1.3838058 4.1538534 -4.0511804 0.26293036 -6.2926884 -1.421729 -0.3564751 -3.9908595 1.6992638 -3.4458368 -0.6421725 -0.9195987 -1.5886799 3.4700668 2.9812508 0.29074797 -1.3596871 1.0325286 4.477242 6.8685265 -5.680171 -1.1454079 1.1584529 -1.4381616 -1.5708647 -7.7601423 -5.1782246 -4.327704 2.8226724 3.694856 -3.6140842 0.86597335 -1.6683536 3.5563514 0.29893777 3.034671 -0.87524843 8.295232 -3.3154714 -0.5265967 -8.711038 0.5469754 0.21774521 -0.5239528 4.08055	Bupivacaine hydrochloride hydrate is a racemate composed of equimolar amounts of dextrobupivacaine hydrochloride hydrate and levobupivacaine hydrochloride hydrate. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It contains a bupivacaine hydrochloride (anhydrous), a levobupivacaine hydrochloride hydrate and a dextrobupivacaine hydrochloride hydrate.
68374	-2.558855 3.4857583 -2.474703 0.1718041 0.111391984 -3.1949499 -1.8628726 3.9672887 3.1043007 -1.7018752 1.1244881 -4.9766874 0.20005444 8.64931 0.1731393 -1.3562285 1.3454968 1.4273515 -7.5599465 2.9864612 -3.794609 -1.1900586 -2.9060833 -1.9940662 -2.1423028 -1.9151474 -0.758363 2.3526847 -0.40090033 -3.289053 0.7383212 -1.0509081 3.1410346 3.0325582 3.8627727 2.4382372 1.6605426 0.511736 0.11222764 -1.8407159 1.8948019 0.3695991 -1.8621347 -3.0079234 -2.7933147 0.44393805 2.5433307 0.4142031 2.0218441 -0.76431876 3.378225 -2.0280638 0.668043 3.2363634 -0.90010464 -3.2901185 0.5893386 -4.524441 -4.012527 -1.25905 -1.944552 1.4442014 1.243387 1.4975954 -2.7324076 1.3404499 -1.0826555 3.5058634 -0.6807788 1.3358502 0.13755676 -0.25432307 -2.4339607 -2.1894627 -1.7699034 -0.8039569 -2.5577047 3.4914358 3.9188669 4.712645 0.07289539 -2.9484189 2.4203463 3.5601215 -2.1569793 0.54577166 3.1342845 0.90641457 2.1601653 -4.094386 -2.8967118 -1.2844219 1.7728566 0.04611703 -1.5840907 2.774409 -0.2221638 -0.6200422 -1.5373621 0.3684787 -1.9670593 -1.1959449 -4.1721287 0.07845779 3.560526 -1.248511 3.6863801 -0.4518614 -2.230134 3.0002112 -0.9814933 -2.5758486 -2.1568308 -2.6633592 4.407205 -1.4181504 2.623895 0.01221025 3.1808805 3.8022463 2.4264233 -0.9755576 -6.350906 -1.1598536 3.7228909 -2.0876558 6.802695 0.9880127 1.5073181 3.7425277 3.4317145 -0.12537399 -5.9036922 2.850592 8.0098095 1.3307106 2.4068525 -0.94614404 4.221717 6.891103 1.169459 -2.736899 1.4677225 4.465205 5.2774057 0.1978136 -1.1867397 4.499947 -4.0360227 -0.72403294 3.754263 0.6542396 -11.407045 -0.4132681 -1.2041072 -2.54493 4.792412 0.7915378 1.3425081 -4.679015 -0.574284 0.8758655 -7.241471 -1.6015188 2.0988593 -5.891366 6.7520185 2.5896773 -1.426745 -1.7592261 -1.0071778 -1.7779301 4.9038105 -3.1269042 2.7338588 -1.8434958 1.3401632 0.09113427 1.0450548 3.1359472 1.9177903 -1.489429 0.4044275 -1.5094651 4.910251 -5.166217 -2.6878283 3.1075962 -0.20826529 -2.6957366 7.1580267 0.81309116 -0.75944984 -2.1455946 -2.3070188 0.26068833 -0.23496532 -2.8188982 -1.8779081 -0.49575976 2.8104687 -4.334356 2.0660605 1.7604085 0.5894723 3.95815 2.1450098 -3.736617 3.8606205 1.3393239 2.4972446 3.8576624 1.930978 5.175006 3.7035782 2.6026008 1.3949215 2.8297763 -3.1691012 -0.53821445 0.36294767 -8.313589 -3.2409751 -2.8241827 -4.345832 -1.8402222 2.1195085 -4.7934737 0.92558634 -4.340771 -1.7801418 2.7640636 -0.29903466 -0.45236367 -0.82000715 -0.81824845 1.1376053 0.2592675 2.2663345 0.30373144 1.6888466 -6.048921 -4.0744715 -0.8881885 1.4480764 -1.0097525 3.2198398 0.20700833 -1.1398367 0.47442314 4.5834837 2.2135844 2.4691682 0.8886999 -2.3831143 1.4664348 1.4879601 -4.7954144 0.15757197 -2.6392276 -0.5130082 -2.7990808 -4.9204726 2.2870064 -4.0208488 1.0006015 -0.4286631 1.0312624 0.7618432 0.9316089 2.5574696 0.05331044 0.21210074 3.0834765 4.1962852 -1.321256 2.5907006 0.8126504 -1.2607315 -2.7294805 -2.7929752 -2.0656812 -2.982421 2.4667919 2.1430175 -2.0985665 -1.2679906 -0.116293624 2.1507416 -1.2890131 0.3201398 -0.59281045 5.0258703 -3.275562 0.12101671 -2.2490816 -0.84029704 1.0989723 0.52631116 0.7271599	7-methylxanthine is an oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has a role as a plant metabolite, a human xenobiotic metabolite and a mouse metabolite. It is an oxopurine and a purine alkaloid. It derives from a 7H-xanthine.
440805	-0.77448666 1.250018 -1.2757236 -2.5251544 -1.345371 -3.1728005 0.31931686 2.2497447 -1.0731524 1.049791 1.1694036 -3.8309658 0.11917217 -1.2429647 -1.2390893 -2.0668085 -0.14165904 -0.74575377 -4.3835177 1.3688912 -2.0909257 -3.4679785 -1.6214308 -3.1497092 -0.86616397 0.9665859 0.90150213 1.7930942 -1.7507404 -3.3419902 -0.39243433 -1.3937124 1.2478971 2.5887294 1.4468675 2.2686937 -1.0689192 2.588273 0.83484674 3.466698 -0.72325754 0.5669285 -0.41976503 -1.1962531 -3.9003258 0.9046819 -0.67207116 1.3433937 -1.3402207 2.4882734 2.0536816 0.39613098 0.31172013 2.174512 2.1090314 0.2504825 0.42910954 -0.52606505 0.2357178 -1.4685811 -0.6135713 -2.701193 2.5894666 3.456954 -2.991676 2.2473497 2.079714 0.6807641 0.42669582 1.3618853 1.6755819 2.53941 -3.3562925 0.10074063 -1.9070905 -0.7199956 -1.870954 0.81451607 0.53183115 2.2986908 -3.3469748 -1.6404 -0.5047382 2.0225985 2.20375 -1.9330828 -0.02763784 1.7285894 2.2835212 0.022005029 -0.8062062 0.8642577 0.17319503 2.2951941 -0.7395084 0.8306517 1.0127076 -0.8554671 -1.2220509 -0.020716488 1.6848649 0.45582497 -1.849088 -2.034452 -1.5759689 -0.40160793 -1.160807 0.014131457 -0.19196005 1.1544385 -0.99382055 -0.95661324 -3.260677 0.07142891 -0.0804823 -0.7503075 1.4094647 2.0082154 1.2755133 3.011014 0.42948812 0.6758699 -1.8609533 -0.58213145 -0.0019235164 -2.088997 3.562593 3.5945354 -0.7468362 0.36241686 3.8772259 0.56453705 -2.85675 2.0884778 3.0028765 -0.15777087 -0.96699935 0.9089411 6.68964 0.38456726 -1.1387212 0.08166825 -0.21412888 2.8917046 4.3541017 -5.5575776 -1.7929821 2.4024336 -2.2158647 1.089951 0.49482924 -0.74631256 -3.8704076 1.3809137 0.4375771 0.84372336 3.6030161 2.5662746 3.044159 -1.0474721 -4.012593 0.5933926 -0.63133305 -2.8890162 0.27612656 -2.6573675 4.133933 2.5887654 -2.1095867 0.69380134 0.09163873 2.4679856 1.0334955 0.7844902 -0.6792606 -1.0981258 5.9319754 3.4178452 -3.3257587 -4.4785757 2.2178054 -1.4601798 -3.7387521 0.68124807 2.7366376 2.1732323 -2.303011 0.29123664 1.4911656 1.6094295 2.8611383 3.6126432 1.5660582 -2.166907 -1.0062345 0.5223956 1.4032886 1.6202301 0.7834396 -0.70514315 -3.394868 -0.7763814 0.8414276 1.7038026 -0.18470001 -1.1276218 1.7198257 0.32743287 1.9170163 1.5418782 0.46779716 0.60043883 0.015557479 -1.0859692 1.8087835 0.4458974 -2.2524137 -0.49147773 3.0054228 0.24630201 -0.97909343 2.8291032 -2.8100379 2.200751 -5.171013 0.9843505 -2.0792503 1.7436852 -2.7762437 2.2172232 0.5468684 2.1573925 -2.9445899 -2.2933314 0.958629 1.0292246 1.9794688 -0.6782139 -1.0367416 -1.297667 0.39349446 0.87107193 -0.052024603 -0.21334243 0.14991987 -1.9714758 -0.44726953 -0.5584756 -2.0056725 0.5809503 2.8173678 1.0149026 -0.97980857 1.2744272 -1.1599305 0.21005651 2.7723262 -2.209408 0.33138195 -0.19995342 -0.014945328 -3.344141 -0.053602695 -0.39217728 1.1120853 1.0675951 2.1777048 0.51484036 2.2360268 -2.0015132 -1.9107338 -0.12136165 2.1178238 2.5567627 2.2166853 0.5111476 -1.1665069 -0.4624206 -0.40468377 -1.0888712 -3.900116 0.38136408 0.39233094 -0.096760824 2.7206655 -1.3863466 0.6569809 0.21029678 2.602285 0.17744014 4.702808 -0.8249974 2.2200127 -1.4468789 -0.77661705 -3.777139 1.1717685 0.41463318 2.2640505 1.963785	2-amino-5-oxohexanoic acid is a 5-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a hexanoic acid. It is a conjugate acid of a 2-amino-5-oxohexanoate.
122391236	9.524837 15.553136 4.7832484 -12.809245 2.9591298 -12.550205 -9.028186 11.441097 -10.893193 10.79231 16.80616 -12.821391 6.6446395 -1.9251734 -1.1449716 -9.243347 5.441634 12.9241705 -24.019321 2.8415093 -8.020822 -7.3669114 -1.7792618 -21.722357 -9.536984 10.306136 2.930154 20.957672 -12.255713 -13.237966 0.800543 -7.8045573 -4.7688785 11.124805 21.287107 11.685061 -5.4251895 22.588158 -1.4477526 9.385166 -2.0676587 -13.64719 -3.3080444 -6.953503 -19.451338 4.0510373 -2.716283 6.07533 -2.9972382 7.9776783 15.570044 8.17774 11.017388 10.59561 7.1121387 -14.229452 -0.3539856 -2.2680783 -0.23977262 -10.060528 -2.057442 -17.395555 2.3826995 24.276213 8.175701 2.8143427 2.5277114 -3.3683841 12.253028 -6.732057 4.615315 -1.002538 -13.822202 9.555607 -4.800946 3.3051064 -8.707092 15.583543 5.741982 7.3423705 -11.908652 -0.91597116 0.55199784 16.205061 2.5507298 -0.7040609 4.1368356 5.350143 25.31477 -13.395526 4.9964347 9.987631 13.726678 -2.742285 -3.6925118 -1.6673776 5.28706 -2.5825455 10.52975 11.676642 11.716619 8.289843 -10.973734 -2.4615164 -16.651506 9.227618 3.2603052 -0.71970236 8.222562 17.74666 -10.013894 5.320336 -19.737103 -5.026531 2.1894 0.91796607 -9.166647 8.984328 12.601288 17.763992 24.815802 3.3223145 -7.169213 0.7187379 11.730799 -34.19525 19.291561 23.519005 -0.44419244 18.216717 22.124905 -12.235172 -9.767434 11.554644 18.300318 -6.9463964 7.4992304 5.3305163 27.425526 6.774754 -10.136474 1.2519735 1.3487289 9.261006 22.010454 -31.546486 -9.426598 24.06403 -19.655361 0.765825 4.577933 0.6673063 -16.37188 5.336039 -6.7191873 5.785597 10.004868 22.305527 31.334917 -4.473887 -23.401155 7.418801 -11.105788 -12.802059 17.050867 -0.54454494 13.322733 20.461224 -11.320514 12.899024 8.676808 18.97979 -1.550468 3.4699771 -5.851253 -0.23239963 29.101704 9.033103 -18.611925 -19.187151 3.4249816 3.136873 -10.98445 -0.3088966 14.206596 9.551133 -4.310677 -0.28558803 7.9728975 13.395162 5.6326733 27.223845 -0.4547 -4.190981 2.035586 6.1808834 8.217467 10.558568 8.87994 4.6101146 -10.870091 -0.6828204 7.409503 6.0118756 5.218207 -10.627421 1.6415135 -2.8253226 3.3577662 2.1288042 -8.484282 0.9309014 10.633259 -17.244503 2.518383 -3.1788447 -7.09611 -6.0195813 19.328646 -5.5021257 -7.3492126 14.470939 -11.791185 10.017339 -34.08853 4.526574 -13.342593 0.061312757 -9.359946 11.368214 5.0615883 7.1002545 -7.371223 -9.958427 2.8954525 0.9431868 22.094923 -4.292963 -10.818994 -6.5196276 -3.4693425 -3.0482423 5.794088 -6.859649 5.2817345 7.67896 0.6725364 -2.7960331 -6.0717525 17.730469 13.114621 -0.52604854 -0.16151328 1.3287246 4.5505004 -6.604125 13.939602 -15.189144 -13.547606 -8.734603 6.2659583 -12.458031 -3.0343895 -9.157093 12.6077175 0.5924854 7.1136365 -8.523472 14.808537 -6.813703 -10.242387 -5.055011 5.009651 1.3791286 3.871029 25.868135 -6.5101147 -8.308948 13.652679 -6.722758 -9.66969 1.3975005 -10.086283 -2.6030145 17.10269 7.8431315 4.9864273 -6.4394073 13.345718 11.14162 15.52476 3.7337377 11.181772 -2.006242 8.923179 -9.855644 5.466447 3.1543353 6.776291 10.326983	1,2-bis-[(9Z,11Z)-octadecadienoyl]-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as (9Z,11Z)-octadecadienoyl. It has a role as a mouse metabolite. It derives from an octadeca-9,11-dienoic acid.
54680304	3.8241763 9.595676 -7.824057 2.4985335 -5.53048 -7.898597 -12.028616 -0.09876253 0.004319757 12.040452 1.2192926 -4.6126537 -1.076381 14.493156 3.624891 3.4557626 8.3663025 1.8898908 -13.132538 7.520038 -9.556712 -11.551458 -8.070575 -3.3232892 -4.793437 3.6383708 -0.12308562 11.764036 -0.063403696 -6.0871725 -0.32767195 -1.7059342 2.7947345 8.400195 11.841489 -1.3694805 -2.3205934 4.531052 -5.966495 -3.2732353 -3.866078 3.8531885 8.937098 -4.00772 0.44441766 -7.338253 3.874695 -2.8929214 -1.7632959 8.568066 9.729582 -7.032636 11.029594 -0.48071808 3.6437864 3.1337643 -2.3835468 -0.489074 -5.890459 0.5700061 6.1813893 -3.6551943 -5.324875 9.69334 -3.274312 -2.1194086 2.8769157 11.216461 1.2675669 -4.776229 -2.5241444 8.417424 -7.157808 -3.2780025 5.586585 -8.472955 -5.609535 11.20094 7.463422 8.201624 -2.2617095 -4.404037 3.4730797 7.858925 3.2226634 -8.902462 7.1430945 -5.7459435 15.137572 -9.65534 3.4435935 -0.8115981 0.48422882 1.8049845 -6.6471734 7.6342626 -2.9125082 -0.7331418 -4.7428374 -5.654835 -0.63231456 -11.721603 -15.288579 -1.8385018 15.503053 1.8723359 -2.4558887 -8.930837 -7.569662 7.5122023 -7.5419016 -5.2848153 0.61376685 -0.2642958 12.2388115 -6.6239977 2.9300797 1.089013 8.702386 5.978733 4.124854 -1.6753697 -9.942611 -4.4813714 13.071996 -15.557791 17.818838 4.5775623 -5.015337 12.645232 10.942302 3.0210154 -13.044468 6.025388 17.622984 4.9262013 9.032123 3.5010016 3.078241 13.522323 -1.7147478 -2.6335056 -1.3552526 7.349241 7.170283 -0.95206 -3.9224808 6.6600685 -8.752082 2.2220533 2.5810974 -4.049077 -17.010466 -0.15757698 -1.4627056 -5.3422017 13.326022 3.451213 3.281723 -6.9809823 -8.6339445 2.498305 -11.667965 -3.7783406 -0.44659293 -6.918 12.511826 6.6364584 -10.3092165 -5.544001 -3.485621 5.564162 6.307176 -0.8197479 0.83312136 -3.555836 0.64307314 8.73716 -0.24331859 8.256723 1.5792689 6.459389 -9.358 -5.36247 8.864128 -8.3068905 -6.282592 2.6142416 2.1116467 1.9991444 8.480368 7.338617 3.2703276 -1.0104315 -3.5109918 1.9128739 7.787968 1.062361 -0.02180087 5.4381723 5.065401 -11.412171 5.515302 9.048354 6.038873 7.6929226 2.8336318 -6.521902 1.5830802 6.2592564 2.314101 5.5731707 1.3685156 -3.401748 5.295061 3.4145117 0.54816884 -4.0417647 -5.7352395 -7.789266 4.7175426 -13.489536 -3.340291 -1.3134959 -5.4983954 -9.129362 -2.5699916 -5.5381494 0.34431878 -2.076092 2.6710553 3.4764214 9.019156 -3.271512 0.4966506 2.7697704 5.342207 1.3204308 -0.42069405 -8.886539 -4.9069552 -9.300253 -7.2181344 3.724316 -5.292398 -5.498111 2.6469808 1.9857233 -4.1401014 -7.9251375 8.229588 5.0619564 -1.8097732 5.889098 1.8625989 6.5323415 9.789732 -9.77213 -0.7974813 -0.88842154 -8.298851 -0.34891978 -11.822573 -0.4193679 -12.988659 -3.8753097 1.2265937 -5.903345 4.797898 5.6640997 0.85011333 -2.628008 -5.939918 3.9208927 9.847032 -6.351645 2.362158 -0.06814538 -0.845156 -6.5668902 -11.714347 -7.435245 -2.102226 7.6768775 5.11562 -11.219204 -8.894872 -1.1949813 8.810582 4.6439266 -5.2347736 -4.3689995 16.157465 -2.4412544 -1.2102547 -11.012181 8.015793 -5.38368 -2.2694054 6.7306576	Ikarugamycin is a polyketide macrolactam containing a tetramic acid (pyrrolidine-2,4-dione) ring system. It is isolated from Streptomyces as an antibiotic with antiprotozoal and cytotoxic activities. It has a role as an antimicrobial agent, an antiprotozoal drug, an antineoplastic agent, an apoptosis inducer and a bacterial metabolite. It is a lactam, an azamacrocycle, an enone, a polyketide and an organic heteropentacyclic compound.
26052	0.29611534 0.45990485 0.5929615 0.044844538 -2.9075844 -0.7051576 0.79298866 0.96018946 -0.15784204 1.5487651 2.8924842 -0.78126645 0.52817714 -0.14223115 0.4605779 -2.1573038 -0.6793931 -0.2266157 -2.4775105 0.59647334 -2.4978495 -1.2439378 -1.4218752 0.4666081 -1.6043243 0.08262969 -0.8768867 -0.080472775 -0.38751456 -1.9120901 -1.546457 -1.467812 0.77591586 1.2105172 1.4108429 0.7244899 -0.066244625 -0.2536732 0.8519901 2.1956837 -1.3572408 -1.6542975 -0.45960873 0.028554916 0.25044185 2.2236822 1.8653532 -1.2196853 -3.0535946 -1.9368814 3.2992728 -0.57182604 1.549777 1.8025005 1.376018 1.4694111 -0.45682564 -0.3730946 -1.3094203 0.33419305 1.990566 -0.20600581 -0.42643395 -1.2205356 -0.8433067 1.0428991 1.5371263 0.94234866 -0.4317805 -0.7578025 0.8486033 -0.33652958 -2.4097445 -0.73243546 -0.97233725 -1.0158623 -0.5419718 -0.85565495 1.4914939 0.63846004 -0.43207198 -2.069573 -1.3991609 0.5111074 -0.7221446 -1.455332 -0.16803968 2.0836847 0.45014673 1.2449886 0.14271317 -0.6212013 -1.288876 -0.16234075 -1.5312116 1.5774502 2.7849064 -0.82145584 -0.28692305 -0.41795072 1.3558844 -0.7792144 -1.3937031 -0.06346074 -0.74163234 -1.1114123 -0.21502852 0.6985146 0.7725253 0.87859833 -2.0683649 0.5101093 1.1362809 -0.19176644 0.687521 1.9928207 -0.6881883 -2.6829119 0.43966234 0.2805523 1.9392455 -1.9925588 -1.7878671 -0.83294487 -0.69188833 -0.49878612 1.4366591 0.93347055 0.31001258 0.2353819 -0.047399666 -0.14640608 -0.9691103 -0.7378902 0.8695217 -0.13923672 2.816557 -1.2262414 1.2536293 -0.07620966 0.11622075 0.10447776 0.5940109 1.1256707 2.186063 0.01252589 -1.291602 1.9963777 1.7190324 -1.4632226 0.29785383 -0.40344548 -2.1677375 -1.2460135 0.7584967 0.09842965 1.6960949 -0.92882454 -0.82266986 1.0201266 0.2356862 0.7882501 -1.3610353 0.760328 0.82428336 -2.700401 2.2597857 1.0903468 -1.9303621 0.33682317 1.0872949 -0.08049474 0.17773846 -0.4958158 1.261475 -0.100178175 1.573958 1.0897415 1.8442684 -0.40679187 -0.39833537 0.39139122 -1.2715224 -0.5246561 -1.4797503 0.104161486 -1.7662926 1.226753 1.794162 -0.34690863 1.4412091 2.546153 0.6641881 0.66972196 -1.6426554 0.7146842 2.1953373 -0.8000506 -0.013469763 -0.2460043 -1.2763423 -1.1508937 1.8521216 3.168817 -0.540295 0.03386403 0.8222038 -0.018815218 1.7696931 1.4702873 -1.5308211 1.5474186 0.21639954 0.83757037 2.0079927 -1.5207341 -0.6930087 0.6700121 0.560479 1.396523 1.1812713 -2.5924463 -0.53938234 1.6424499 -1.3087088 -1.8953645 1.087968 -1.5878911 0.66302407 -0.57501304 0.4011305 1.8151363 0.57449687 1.9661961 0.85684484 -0.7888588 -0.40074384 -0.17188793 0.4960698 -0.4175097 1.4253914 -2.2807748 -2.548456 0.2062245 0.5333642 -0.12866583 1.4282346 1.4428056 -1.7697233 0.14111876 0.578107 0.80332994 1.553875 1.8729035 -0.48656717 -0.029954035 -0.24853778 -1.0771141 1.5130693 0.07320921 1.0512486 0.38364044 0.6730077 0.83177316 -0.27966413 -1.02779 0.0429909 0.856768 2.2195425 0.660833 1.6189153 0.8909497 1.8518301 2.7998562 1.8301034 -0.09464033 3.1296172 0.84926987 -0.6556908 0.05682236 0.46741474 -1.7406448 -2.485945 0.03519668 3.2952414 -1.4663019 -1.1411817 0.13279608 0.29094297 1.7117525 4.1951594 -0.81195986 1.6176509 -1.976316 0.31272212 -0.6922581 -1.224491 1.5143654 2.949986 -1.6768107	Sodium tungstate is an inorganic sodium salt having tungstate as the counterion. Combines with hydrogen peroxide for the oxidation of secondary amines to nitrones. It has a role as a reagent. It contains a tungstate.
160270	-0.88714486 9.041185 -3.9528396 -3.057433 -1.0784334 -11.399254 -13.89338 5.0606384 -3.3521447 3.4142368 11.694257 -12.056402 -1.5067432 21.432283 10.206849 -4.2147183 10.94762 0.0847252 -17.168795 8.915765 -7.480709 -4.217141 -1.0372418 -7.6514397 0.78710914 -0.35765648 -3.558053 14.473296 -3.5715084 -5.6053295 -1.2420448 -2.072734 7.6390185 5.7959557 2.1301727 6.7073994 4.312462 3.5515208 1.4345601 -2.8154914 -3.237555 4.378873 1.3201782 -11.083371 2.936174 -6.5073085 14.813848 -8.68796 2.1310503 8.004106 11.12269 -2.3889327 5.5719194 6.630869 -2.8567696 1.4834179 -8.19365 -9.432288 -8.556122 -0.610435 -1.4143517 -3.2918558 -4.999873 4.3905344 -0.08794354 1.0919687 -0.7673962 5.1504374 0.19477874 4.5036187 2.1254065 -0.16477802 -2.359636 0.23742291 -1.6763865 -4.8170624 -10.317855 18.811253 12.164409 12.810607 2.6113164 -6.902786 3.4831624 1.8123808 -0.9854671 -2.9540162 0.33138105 -7.929477 16.041914 -6.0939517 -1.8603562 -12.668223 -1.1941941 -0.912844 2.315331 2.681966 -0.30992946 1.369402 -7.3284864 -0.14987 -4.723486 -13.54878 -10.496006 -3.3332424 8.016385 4.249578 1.7513077 -9.64512 4.997995 -1.3577955 -6.225218 -2.442919 -5.4546237 -2.5873425 13.751537 -8.228035 2.450915 -1.7480431 5.106103 12.34077 6.4862275 0.7532751 -7.4498158 -3.9658408 15.264303 -13.769179 9.029797 7.5819497 -6.108116 4.1185894 7.3012238 3.1365108 -13.712763 4.500492 16.325096 7.8497868 -4.392956 -8.044423 0.5031179 14.573718 -5.2616415 -4.3160677 -2.5820353 10.925283 16.476315 -7.6986256 -0.67873996 1.9507074 -11.260595 0.69249487 14.502455 -7.7787476 -23.94093 5.052691 -5.5180497 0.35048515 6.9649096 0.8607364 0.82333434 -15.988456 -4.406431 0.6660474 -4.8318486 -7.297647 13.537743 -3.9246452 15.841339 8.572377 -4.586117 -7.400138 -1.9423742 1.9370677 10.493483 -3.2959194 3.081181 -3.5079966 5.7346745 1.1315024 -6.975185 3.7319503 10.264461 -1.1547937 -12.150594 -5.036299 5.3364906 -1.2565148 -11.261786 5.9797244 -0.013321042 1.1288167 9.135841 -4.4721694 -0.48625442 -1.7714351 -10.897245 -4.435377 5.4325724 -3.2262363 -3.4776511 -1.6298448 3.7173743 -14.0191555 2.27133 6.5420523 0.49120718 2.2498918 -1.1815348 -5.018015 8.910121 4.912269 -4.6002917 11.19628 1.1759692 -0.21177405 7.179969 3.5544 -0.20496154 7.665601 -3.689433 -5.604795 4.847576 -16.708752 -9.64996 -6.9942675 -9.145129 -2.1340468 14.419013 -6.899577 4.7250443 -7.6726217 6.6629224 15.653931 8.000472 -2.9312592 -5.6085186 -2.1666322 -4.2980323 2.0808754 0.5183412 -4.062731 0.27437747 -13.412177 -11.287333 -0.14279321 -0.64830923 -3.5725532 8.09057 0.36843592 -8.12589 1.7014216 1.9081647 10.955151 10.45943 -2.1150537 -6.886443 0.8021716 7.929105 -7.852319 2.0867267 -14.277394 -2.625865 -5.5481896 -9.059656 8.193433 -14.952548 -1.1080556 -5.3395085 -0.30583176 1.1879643 11.261507 7.0120225 -6.6443315 1.9494635 16.762814 17.83867 -5.9770675 7.4036975 10.153126 0.8869217 -3.0834842 -17.666462 -12.485154 -10.654703 14.029076 7.120542 -7.472922 4.725875 -0.8650791 13.0959215 0.9522796 0.49617398 1.9569359 13.064016 -5.005643 4.8202252 -7.1581855 2.055564 -1.9264625 -0.026598355 9.127047	Dracorubin is a proanthocyanidin isolated from Dracaena draco. It has a role as a plant metabolite. It is a proanthocyanidin and an aromatic ether.
71581048	10.24581 21.787874 7.5813513 -13.605462 8.558294 -27.72761 -5.832846 20.918129 0.8018364 15.272319 20.29631 -21.05645 -1.0243417 3.7856686 3.3252187 -13.671064 2.0792177 3.8334172 -36.96818 10.728205 -26.509382 -21.086796 -17.625648 -27.52389 -18.482698 14.834568 4.795015 22.57051 -13.082357 -18.508589 0.116582096 -6.351806 1.3468202 19.585384 23.48299 12.84972 -1.5688208 29.960556 -3.1301122 12.080536 -15.562028 -9.497546 -4.115845 -8.969779 -24.510836 1.1643264 5.0497613 2.6370802 -4.5480123 12.749202 27.620804 2.193949 17.566755 14.726722 22.225365 -11.994532 5.1672564 -3.3876536 -7.881278 -13.52969 3.2195477 -20.91006 10.091593 23.065113 3.7580698 -0.18532184 6.46213 0.21648775 6.655631 -0.028668612 -0.45336872 4.385557 -22.06437 12.762493 -3.8257613 2.6187472 -17.762556 10.949907 6.874877 6.506446 -14.645852 -12.23297 -0.7578449 12.744854 4.3294744 -3.320643 16.38282 11.405039 25.677275 -12.678422 -1.0448807 5.056891 10.037531 1.4197142 -6.5807986 0.18567508 15.463315 -1.9567683 9.681791 11.1925 14.218626 13.600706 -14.241569 -2.182701 -9.942007 1.1723281 1.6961541 0.72789335 10.612547 28.924263 -22.33305 0.7079428 -17.42794 -2.9502873 16.91784 -1.4887183 -3.7840786 3.0169506 19.57979 20.79212 28.871126 1.4941272 -31.977976 -1.3819366 14.121468 -34.042038 32.72147 24.583946 -0.010448158 23.843155 22.674189 -6.274356 -19.835627 21.112587 29.015163 -0.5596122 12.32598 1.9988079 36.63264 12.36661 -7.170909 -4.9670687 4.3460565 20.549603 35.565296 -34.12929 -8.4655285 34.418663 -27.213163 3.9606256 17.36466 1.4000399 -26.859497 3.7966468 -9.92936 8.060826 22.77293 28.505943 32.983074 -9.454869 -20.111132 4.606909 -25.095427 -17.168226 15.269577 -9.960929 30.951466 18.875994 -21.429085 5.292523 9.689123 19.888935 8.814876 -6.7813244 -1.0647151 -8.09484 34.58881 14.643512 -10.772691 -18.942787 2.6472533 0.8635012 -11.009045 -1.5020722 17.514343 4.6725144 -4.372068 -2.4090164 9.228155 8.361504 15.806707 23.606163 -1.5243063 -3.725062 -8.332879 5.7281413 2.275849 2.6524844 1.4699045 -0.8596846 -15.173506 -11.249809 13.960547 19.629196 4.1961226 -3.872338 3.4840217 -1.7216183 13.344948 13.846599 -0.6820811 1.0454527 4.4452963 -3.8388782 -1.2430748 9.772757 -11.715363 5.912677 20.065083 -3.908224 -5.811832 -3.716537 -12.47072 10.819064 -32.434135 -9.275102 -8.151171 -0.123705134 -5.2749567 5.8125772 -2.2870002 14.821819 -10.696041 -9.647402 2.8332887 1.8059622 27.166765 -4.0096407 -4.7938666 -2.690598 6.5789905 -3.3999681 2.2931294 -9.256393 16.115715 2.6600971 5.639179 -8.808842 -6.9769797 5.7321897 18.207674 6.168613 4.6460624 2.5530903 -2.1844923 5.4484696 9.06589 -25.93383 -10.378828 -6.825256 0.20765974 -12.23733 -2.7635102 -7.307359 11.9602165 -4.224339 5.833704 -2.6955826 16.905327 -9.002809 -4.251686 2.3468664 14.070369 1.1915448 22.703617 13.818434 -4.30255 -17.29577 7.211944 -0.7295689 -1.4659413 -9.364461 -11.982213 -1.6949346 21.415728 -5.1929183 0.6528779 -7.2538633 12.929732 0.36389235 23.762209 3.0385349 19.438807 -6.7341447 6.298404 -23.304178 1.9769572 8.031582 10.215622 11.634488	2-hydroxybehenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxybehenoyl-CoA. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxybehenoyl-CoA.
91860928	-7.0527325 12.349162 0.9466963 1.8713218 2.9100223 -50.772503 3.8652055 3.0005774 21.979654 9.281687 6.701288 -13.365826 -20.76579 13.11378 18.032257 -12.558539 4.4344726 -15.433158 -48.037052 26.697628 -23.2556 -27.192034 -16.905905 -12.878448 -14.356097 1.0123888 3.007303 13.454028 -8.860537 -6.7355285 -3.349204 -0.039682 4.3025956 26.37171 26.780083 7.899797 -11.804479 22.63832 2.0298603 -2.9128542 -18.642767 8.904936 1.7267306 8.491694 -11.876516 -1.2060299 5.883338 4.4147544 -7.9221277 42.60936 12.23569 3.709237 24.57577 10.750716 22.375912 11.142926 -17.137735 20.114866 -10.385679 -8.3643875 14.73869 -13.4435215 0.30396998 9.079921 -22.191866 2.323929 10.507551 10.217089 4.473238 -9.498077 6.9839296 2.442427 -14.705478 5.828589 -3.544942 -20.227797 -37.602184 28.223785 9.067658 16.852428 -10.545499 -18.597008 -9.825586 11.278143 8.973524 -8.423224 1.3283266 10.097622 17.507683 -4.0548344 -0.95657915 -4.2789326 -10.662123 11.490689 -3.1790996 -8.430534 26.870977 -4.210983 -1.7681851 -1.6455775 4.079374 0.36595827 -31.036268 4.013777 18.674631 6.668069 -10.418074 -5.1219935 5.282759 7.704506 -30.787033 11.882345 10.683348 -6.8721476 23.447927 -14.072793 -4.1439433 14.301147 14.579381 27.30878 23.180347 6.8367677 -24.835245 -21.13791 20.103455 -31.683506 37.194584 9.074873 -22.419498 16.332087 2.8563204 2.6565707 -17.377977 33.7257 36.32462 6.160736 18.682737 -11.468001 26.653711 25.015985 -19.401575 -3.938463 6.5919642 5.216149 48.28691 -12.197651 -19.925558 31.016788 -17.88391 0.52507186 21.943808 -3.076377 -2.9265852 -2.7685645 0.38905883 14.083118 34.77011 10.765297 33.620335 -5.487587 -31.559961 2.013101 -21.70392 8.704156 9.467741 -8.647705 52.90416 11.334008 -27.25093 -7.024452 22.421148 20.889952 19.40995 -2.8531024 -6.8114796 5.8015585 31.099838 30.022125 -7.08003 -4.8500934 -18.579515 16.924389 -22.277193 1.9997852 5.4628844 2.9902797 5.346018 -12.598433 11.481296 -0.40177345 18.080576 15.431192 14.652851 17.895687 0.37568948 3.994052 15.488414 3.1607049 0.18285282 -0.5650294 -6.5928893 -15.755512 20.9136 32.143337 11.412204 5.825591 -3.137071 6.059477 3.6497817 23.093391 -4.1780972 -4.521699 -16.178745 -4.805351 -0.7500999 14.651459 -3.1200256 -7.6317954 1.7843213 -12.674461 -12.701258 -4.232774 -10.703807 18.893822 -5.7498336 -25.630707 -15.328658 15.1533985 11.4373045 12.024467 0.22166651 17.041775 4.6195235 7.2329364 -4.0687103 3.7187827 23.846563 -0.19852476 -32.20706 -12.865767 -5.379238 -5.3399816 -4.375557 0.24499567 7.3371334 3.9914045 14.919763 -19.144691 -9.847279 -7.9767976 5.466614 10.44257 -8.641362 11.31489 2.432673 13.801518 3.261656 -28.941488 -8.401553 7.217333 -9.432896 -12.751558 10.122757 2.388584 0.7762699 -16.780863 11.435627 13.712359 15.124706 3.3819766 2.7168798 -2.350473 2.0742826 13.42069 34.23515 20.443766 -2.4308133 -15.9314785 19.077782 5.76527 -6.877273 -7.3550105 3.6184907 9.924975 29.871645 -24.601862 -1.4577323 -7.9353 30.76862 8.417343 22.296856 -21.91018 36.426617 -6.5947676 2.6845524 -27.48474 -7.54666 -10.044416 24.727438 7.5408883	Alpha-D-GlcpNS-(1->4)-alpha-L-IdopA2S-(1->4)-alpha-D-GlcpNS6S-(1->4)-L-IdopA 2S is an oligosaccharide sulfate consisting of 2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 6-O-sulfo-2-sulfoamino-alpha-D-glucopyranosyl and 2-O-sulfo-L-idopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is an oligosaccharide sulfate and a member of sulfamic acids.
545	-0.15013935 1.168415 -0.40687454 0.22258931 -0.95862406 -0.59724057 0.25984696 -0.17782933 0.075691864 1.1144818 1.1335955 -0.6217113 0.4033254 0.7869937 0.69388354 -0.590539 0.14553814 -0.5199352 -2.155772 1.2617959 -0.4513531 -0.6579934 -1.2787559 -0.028490737 -1.2985163 0.5423349 -0.56609553 0.5419427 0.21326871 -0.7978299 -0.4461269 0.014657542 0.80032456 1.396328 1.4690479 0.2899908 -0.37274384 0.5202185 1.1063067 0.051717203 -0.5982537 -0.2238059 -0.034352474 0.036762066 -0.6072256 0.47499657 0.6503216 -0.34292185 -0.9789286 0.030564234 1.0020636 -0.5080373 0.71149445 0.484053 1.2555443 1.0521142 -0.43503445 0.60160315 -0.25291407 -0.37896731 0.5956402 -1.1672888 0.42576063 1.1892134 -0.40910795 0.54078746 0.23781969 -0.009274099 -0.5034454 0.3400792 0.28987497 0.6093245 -1.1552298 0.09120232 -0.30711475 0.020826953 -0.23509443 0.40137237 -0.032385714 0.41773087 -0.16055423 -0.5510949 -0.25879765 0.9004177 -0.2355955 -0.6826209 0.6968542 0.22028977 1.0585234 0.009079233 -0.08412883 -0.7121179 0.14716338 -0.2568119 0.033472255 -0.0015541837 1.044175 -0.40206566 -0.06445981 0.15686856 1.250413 -0.025294423 -1.0989205 -0.2246286 0.5179815 0.015183372 0.19404551 1.2496876 0.16669182 0.8368425 -0.6291891 0.44319308 0.27675524 -0.3704767 0.18624954 0.12576076 -0.77661145 -0.33609575 0.4639009 0.6324856 0.16069157 -0.18876478 -1.1519192 -0.08466049 -0.3332809 -0.21470198 0.6551332 0.5579865 -0.56496716 0.8386441 -0.27542424 -0.11242422 -0.91407526 0.114197925 1.3444973 -0.036481485 0.84274226 -0.308681 1.4714365 -0.09887834 -0.25976953 0.90951365 0.87343943 0.30271342 1.399669 -0.99469864 -1.1475548 1.2453603 -0.5991501 0.25775757 0.3341239 -0.23212482 -1.2524728 0.5620959 -0.29329342 0.431922 1.270001 0.934078 0.43868497 -0.18425836 0.0802855 0.37735364 -0.66197747 0.60965526 0.32648426 -0.5613443 2.3646824 0.9380108 -0.48621103 -0.064569324 0.2724487 0.6481844 0.56848675 -0.38412765 0.13787569 -0.036228366 1.4593018 0.3126523 0.03850276 0.40760195 -0.91904235 -0.31688613 -1.0224942 -0.5053219 0.16683379 0.20658916 -0.7256991 0.13712345 0.4713499 -0.41668016 1.0071313 1.3994201 0.1532453 -0.37967792 0.14838204 1.0377378 1.0541178 -0.34910083 0.7187891 0.07079634 -0.07409653 -0.07462868 1.0752072 0.6841762 0.14920054 -0.45917362 0.08621327 -0.060607955 0.53743315 0.68065333 0.03688843 1.1490153 0.32839555 -0.02976086 0.95801544 0.39004844 -0.5313374 1.3713316 1.0012183 0.4987896 0.32882202 -1.1717179 0.41891313 0.67327654 -0.9181542 -0.76570076 -0.05336711 -0.5914042 0.30864972 0.044927035 0.41342998 0.6501571 0.1623126 0.46977445 0.09575163 -0.09039131 -0.45394093 0.30476165 -0.48488387 -0.5579026 -0.07551845 -0.5484185 -0.39101303 0.47287667 -0.37550348 -0.20029438 -0.27476487 -0.33426267 -0.6309563 -0.0078886775 0.1909924 0.3438961 0.8114793 1.7831677 0.7144207 0.12838973 -0.07066056 -0.8607891 -0.08105255 0.23674627 -0.49516398 0.0806099 -0.671036 0.09417538 0.2627214 -0.6879069 1.1072998 -0.09838779 1.097908 -0.046140026 -0.1933336 0.5619198 0.057181768 0.13194613 0.9099972 0.20008226 0.43094075 0.6738418 0.42778906 -0.29712597 0.2517657 -0.56679523 -0.6220109 0.44364685 1.2110498 -0.6058437 -0.7560358 0.21650073 0.10404777 0.8726087 0.70362103 -0.7037653 1.0117991 -0.7112105 0.47824177 -0.7343874 -0.00999628 0.55796784 1.4678811 -0.2081199	Arsenous acid is an arsenic oxoacid consisting of three hydroxy groups attached to a central arsenic atom. It is a conjugate acid of an arsenite(1-).
71581100	9.983861 21.41063 8.09642 -12.425811 7.36133 -26.275316 -5.958862 19.785671 1.2493901 16.434141 20.91608 -18.248463 0.22846624 4.6245737 4.637258 -13.774519 5.3287644 3.9479213 -36.038307 10.85723 -23.465376 -20.8423 -17.933048 -25.280636 -18.068968 13.31854 5.1656466 23.61066 -12.22241 -19.185284 -1.2262139 -6.685189 1.6352069 18.814907 23.715288 12.696722 0.8992162 28.535934 -1.6887616 11.036674 -14.501505 -7.418613 -3.8823783 -9.324492 -23.86925 2.4380224 6.647136 1.3309014 -5.3359337 11.022492 27.252031 1.7902355 18.227406 14.551849 21.100555 -10.845368 3.423259 -3.2800326 -8.02354 -13.760715 4.8338757 -18.86626 8.438017 21.093904 1.3344449 -0.22246876 7.2833157 0.74375176 8.533481 -0.9957031 1.6325707 5.9357576 -22.357433 10.768767 -3.376029 2.9009767 -19.809862 11.209974 7.985145 6.770277 -12.8776 -12.369112 -0.9154591 12.872658 4.2153473 -2.7160091 13.491725 10.336392 23.348232 -13.252769 -2.2850857 4.474968 11.625326 2.230228 -8.1745405 -0.66558486 16.048069 -2.271812 8.956053 8.294618 13.035998 11.253536 -14.244233 -2.2804072 -9.841165 0.6026125 1.6914132 -2.3580878 11.518628 27.77198 -21.463633 -0.81920505 -19.051413 -3.6585782 15.522546 0.57034934 -4.348421 3.2891436 17.86274 19.910263 28.336792 -1.2100313 -26.94021 -1.4389257 15.040748 -34.86247 33.257755 23.84965 -1.9696573 25.851742 21.138718 -6.3069553 -19.918137 21.08324 29.200632 -0.34723055 11.1805315 1.2415916 35.647045 15.756155 -4.770202 -5.125812 4.2476406 20.20118 33.285 -33.342422 -7.711937 33.174362 -27.557884 3.161071 15.800853 1.3755388 -27.296982 2.9543765 -8.904825 7.3892097 20.793724 26.694136 32.827534 -11.571201 -21.489994 5.5137033 -23.167944 -16.15884 15.102051 -11.482894 28.839674 18.999264 -21.97426 4.6028643 9.526357 18.06259 10.369293 -5.66052 0.007136155 -6.8357744 32.72628 13.05349 -7.330909 -14.507291 3.321426 0.7396517 -10.649722 -2.5513508 16.954868 3.9276474 -5.756154 -2.7139742 6.8362536 6.198128 15.798248 22.184084 0.59958607 -3.720221 -8.141036 5.976629 4.530785 1.6726444 1.0685189 -0.5926121 -14.606704 -11.189264 13.532492 18.886814 3.9260764 -2.0770729 3.4987984 -2.9400678 13.643157 13.280802 -1.3400172 2.6748354 4.629715 -4.2841635 0.57377297 8.584234 -8.610565 3.909522 19.118557 -2.9483929 -4.8929157 -1.2078477 -13.533832 10.709427 -29.563042 -7.66472 -7.750615 -0.15669703 -4.001478 2.8068376 -0.4865447 14.185575 -9.458959 -10.43985 2.6288662 2.1113505 26.484377 -5.705246 -5.737941 -4.9401884 6.7398977 -2.0353172 0.34229082 -8.701878 14.147166 1.545973 4.591244 -7.120893 -6.608235 5.954747 19.146082 6.994648 4.670643 1.1301428 -1.3860002 5.333652 10.645364 -23.61201 -9.927861 -8.640556 0.93058896 -13.2376 -3.6233318 -6.5683246 10.724109 -3.358319 6.5858626 -0.8343209 15.3795595 -9.004644 -4.4663744 3.7069335 15.973324 2.255887 21.20669 13.32973 -3.5413358 -15.357302 5.469432 -0.0931609 -2.258708 -5.909426 -11.23471 -1.6513923 19.055332 -4.4298344 1.4738195 -9.519064 12.72596 -0.24908036 22.82353 2.6460679 17.777967 -6.3462234 7.347893 -20.453878 1.8699796 9.269514 8.428389 11.496376	(11Z)-3-oxoicosa-11-enoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxo-(11Z)-eicosa-11-enoyl-CoA. It is a conjugate base of an (11Z)-3-oxoicosa-11-enoyl-CoA.
5312483	2.4464579 4.327594 0.91193575 -5.3075504 -0.12533097 -3.5369039 -3.3326352 3.2791586 -6.414202 4.691801 6.701688 -6.151677 2.905059 -0.7860123 -0.11569119 -3.6150868 2.1740592 4.964641 -8.3689 0.4560991 -2.001006 -2.0576546 0.72956824 -9.73624 -2.759836 5.349135 1.001496 8.484881 -4.7696047 -5.2479515 -0.009695768 -4.1921983 -1.1960065 5.0049763 8.031569 5.985214 -2.3301477 10.081404 -0.86792696 5.9592614 -0.19578882 -7.324869 -0.8497944 -1.7086983 -8.196929 1.7821206 -1.1469613 2.1579537 -1.4709269 4.315519 5.9236617 4.083748 5.7769933 5.6754913 2.4408612 -5.5168233 -0.139307 -0.53501046 1.0124793 -3.5232797 -0.27147734 -8.796286 0.03913039 10.879179 3.6797957 0.83895093 0.40363994 -0.9523888 3.816269 -5.0128183 2.1490705 -1.5665742 -3.890145 2.9910932 -1.2295089 1.2451797 -1.513576 5.9615207 2.7719572 1.2686975 -4.3823624 -0.69710803 1.3933432 7.911538 1.56896 -0.6459825 0.072755784 1.2284341 9.229154 -6.374905 1.9155313 4.6414733 6.3897266 -1.5131786 -0.4413507 -1.0555935 0.25240207 0.049059197 3.2474353 4.532584 3.554025 2.3177507 -4.7447653 -0.98183346 -7.042096 5.2518144 0.19194575 0.9631428 3.6900384 6.724531 -3.8667169 3.4285467 -8.443807 -3.2129424 -0.8059975 0.40653637 -3.2968502 5.217978 5.025021 8.281425 10.376907 2.0388787 -0.8294086 -0.04697363 5.109575 -13.768472 6.3056836 9.944522 -1.9232483 6.9342666 9.125646 -6.4061475 -3.5942698 2.4376094 6.261283 -3.005901 3.3947046 1.4988112 11.298865 1.9020239 -4.42853 0.97192615 1.3616681 4.1579204 8.112341 -13.321888 -4.503625 8.467723 -7.2245016 0.40306795 0.3816632 -1.440488 -7.8349767 2.5388646 -3.0468972 2.271696 2.905568 8.017229 12.542708 -1.7622383 -9.735647 3.650705 -2.9836059 -5.2844553 6.9616446 0.51336634 3.6655867 8.624315 -3.7891092 5.610116 2.3203087 6.5002737 -0.42922357 2.328016 -1.3328959 0.907176 10.909105 3.4064941 -8.326335 -7.510846 1.057186 1.3046875 -4.032681 0.93869734 6.8612947 3.5087776 -3.1138096 -0.61008286 3.924199 6.836026 2.013456 10.150539 -0.87592244 -1.3762163 0.76952845 3.1989226 3.6457355 4.962721 5.168743 1.7150885 -3.6462662 0.6987685 2.3434558 1.8067212 1.3911493 -5.6982803 0.9627623 -1.7793953 1.5567712 -0.50188154 -3.6438718 1.6064389 5.3401165 -8.678069 3.2232795 -3.1282094 -3.1229386 -4.341974 6.8043494 -3.530418 -3.4521902 7.398245 -5.4129305 4.4399476 -14.742219 3.3436835 -5.4291477 -0.037825942 -4.9288564 5.191188 2.21554 1.2565271 -2.9920983 -4.1809287 1.192886 0.65670604 9.12018 -1.1593655 -5.328857 -2.3157306 -1.9505172 -1.8489362 1.8798456 -1.3008505 0.98905253 2.8146634 0.63563126 -0.91151154 -4.11242 8.356141 6.785143 -0.3896541 -1.6962739 1.9255376 2.4978867 -3.7518797 7.4465656 -4.4827724 -6.7621684 -4.8042192 2.6203098 -4.9466686 -2.5682616 -3.3499782 2.9040353 1.1721205 3.4290037 -5.2056184 6.7774363 -2.59857 -4.714574 -2.5738704 1.2304766 2.6777208 -1.1546304 10.034306 -2.592133 -0.86908615 5.773501 -4.393016 -6.0467076 2.64687 -2.1334028 -0.8886115 6.5579696 4.9013886 1.362656 -2.6652038 6.0662317 6.004549 6.1328454 1.3030316 4.7149405 -0.6164949 3.1696796 -3.6731095 3.9825947 0.33933026 2.6238296 3.3616145	(6Z,9Z)-octadecadienoic acid is an octadecadienoic acid in which the two double bonds have Z-geochemistry and are located at positions 6 and 9. It is a conjugate acid of a (6Z,9Z)-octadecadienoate.
129626613	3.7447891 15.002817 8.105628 -15.441092 5.399388 -25.66244 -4.8405476 10.559788 -2.1318126 9.276855 10.929969 -19.80175 -5.6210485 -0.17016259 1.3340983 -10.010097 0.7388694 4.999292 -38.110703 7.4445515 -15.649306 -18.849413 -8.086269 -29.976406 -13.217147 18.518473 3.5519397 20.048588 -10.310375 -14.435614 4.853149 -11.090768 0.58846104 18.373724 27.937553 11.765546 -14.275473 34.975246 -3.5692132 14.14866 -13.740519 -17.444838 -3.0151134 -2.1990542 -21.341259 -0.10988586 -6.473243 12.410225 -2.3671832 30.128477 19.183516 6.2343693 19.609198 10.717277 21.46656 -14.065212 0.42354554 5.919676 -0.7846115 -8.445055 -1.1300278 -27.915443 3.3470428 28.691212 8.664113 0.033626214 1.2826892 0.24750555 4.548387 -11.800004 -0.20912103 -0.47999117 -15.162287 15.573677 -3.9270835 -3.3119836 -14.676677 20.663074 0.5128903 4.7574177 -20.59974 -9.014647 -1.7975855 16.802197 8.269862 -2.2455757 14.214494 7.789165 29.867693 -15.199648 5.3509626 11.888537 10.811593 -1.7818949 1.3963611 -6.2762012 8.467461 3.293126 9.980495 13.658457 18.399916 9.5326 -20.266186 -1.3755789 -8.549603 14.190255 2.8929536 6.651128 9.047821 20.725874 -15.491478 16.161537 -11.794139 -6.106447 14.914661 -10.081885 -9.057037 12.18587 20.82764 25.700424 31.660494 10.891986 -23.461178 -3.1253633 13.47361 -45.38514 25.836386 27.726639 -8.156033 18.461794 22.238821 -11.105685 -15.523112 20.065428 30.609772 -2.6820438 13.8709345 2.2678125 36.961666 8.265419 -20.078228 3.0195138 6.2681584 13.103522 39.598007 -35.140312 -17.12186 34.173714 -27.012075 4.1626844 14.680424 2.2770586 -19.724857 9.380699 -12.198531 12.608102 24.845018 28.728306 44.256004 -4.9016957 -33.06665 6.0756903 -17.289545 -15.774714 21.17116 1.9593817 34.17193 23.522682 -15.781798 14.562 13.413155 27.11649 2.605956 -2.042503 -8.034437 -0.21117337 37.231274 19.507565 -27.924793 -28.297966 -6.9174633 5.5349545 -17.815668 3.3783987 16.068249 6.723806 -0.3894646 -6.990466 13.655385 17.619015 10.084418 29.325102 -5.139451 3.3935795 -0.14334378 9.724366 2.4354649 14.739107 13.072386 4.429062 -11.051217 -2.6620076 11.207461 16.704023 8.475884 -17.28172 -1.7406056 0.5266276 0.07444389 6.7561064 -6.329734 -3.9343638 4.6340446 -22.346394 -4.2862477 5.3538766 -15.42652 -3.1630747 20.788559 -13.679331 -8.940348 10.478721 -9.298415 16.329327 -38.531788 -3.2233326 -18.855625 1.7083471 -9.238994 19.691786 -0.23991008 5.054279 -8.325232 -7.2027183 -0.18907028 0.32344794 31.205772 0.9961797 -20.360697 -2.859035 -5.2039213 -9.696281 6.7309446 -7.344446 15.082626 10.988619 5.0768414 -12.15985 -9.903836 15.205463 14.295229 0.8043523 -7.125974 9.811745 9.586931 -0.33209443 12.544757 -26.336624 -20.430887 -5.849746 -2.2511628 -16.235792 0.64056015 -9.448094 13.163337 -4.5482388 8.831579 -9.283886 23.353024 -8.188928 -10.3735285 -7.304508 1.6690637 4.8286743 13.761589 35.27437 -9.031749 -12.862448 21.21953 -3.485858 -8.925865 -4.306409 -4.6369967 -3.756712 26.795668 2.418969 -2.6713002 -4.5273275 23.213793 15.32533 19.364403 1.1002867 26.246881 -1.594824 11.094337 -24.433348 9.339083 -3.6994803 15.1172695 12.362558	Beta-D-galactosyl-(1->4)-beta-D-galactosyl-N-(pentacosanoyl)sphingosine is a digalactosylceramide consisting of an beta-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at position 1 of N-(pentacosanoyl)sphingosine via a glycosidic linkage. It has a role as a mouse metabolite and a rat metabolite. It derives from a beta-lactose and a pentacosanoic acid.
101402396	5.3360376 21.106882 3.8174431 -5.7106752 6.6859922 -25.369612 -2.8465977 14.326709 5.5917397 12.640767 14.413336 -14.50151 -1.8665688 9.202156 5.7931433 -7.411768 7.391321 -1.8847187 -33.724236 15.383897 -20.124277 -18.439018 -18.253712 -15.592222 -16.495338 5.598124 4.5183015 17.556105 -6.9108033 -14.04911 0.45819446 -0.6996553 2.2417476 16.085201 19.274742 7.722259 4.053749 18.334307 0.31124994 2.8066244 -13.107837 2.3340726 -5.553367 -7.707862 -19.214794 -0.45319784 7.3746743 0.5991321 -1.6834168 11.560722 19.899014 0.044301473 11.649426 10.717511 17.827765 -4.4456615 3.4198732 0.28590804 -8.904448 -13.795505 4.9093876 -13.0495615 12.9622 16.999525 -5.639624 -1.2196372 6.9165196 1.8570018 4.6409583 4.8940563 0.3572495 8.723195 -21.364006 9.072265 -0.79976195 3.1386492 -18.002888 9.600642 5.70633 6.948782 -8.780748 -9.1204815 -0.93599206 9.248674 2.6633344 -4.188965 12.794606 6.3797994 16.790699 -9.589768 -4.738904 -2.4332054 6.2716556 4.0486674 -5.7813625 0.6954348 13.935079 -2.2705832 5.225104 2.052923 10.397517 8.232274 -12.287499 -2.914738 0.1331513 -3.287976 0.4341697 1.2006781 6.098664 21.538727 -17.905294 -5.919466 -12.448952 -2.7194548 14.013763 -2.9374504 -2.9913723 3.234476 12.932804 12.87124 16.311792 -1.0785959 -25.695534 -0.5595987 11.088003 -20.233442 28.89409 15.367938 -4.9181037 20.07806 13.483592 1.913803 -18.831276 20.137026 27.159086 -0.4600098 6.8703246 0.40544993 27.488602 16.307293 -2.1458163 -6.2259746 3.337183 16.571083 27.735914 -22.745487 -6.27471 25.417412 -23.4176 4.716635 15.900257 0.1981181 -24.781807 4.526631 -7.303043 5.6127396 20.69107 20.990955 23.835096 -12.605112 -14.288948 0.7081662 -22.196648 -9.976269 8.362794 -11.411563 31.922478 11.079967 -15.76078 -2.4897203 6.2799573 12.81211 13.167579 -6.4084287 0.8144169 -5.7598753 24.885563 10.463014 -2.1627336 -5.0156136 1.4583611 -3.058254 -7.7544017 -1.6187761 15.839163 1.4187124 -2.6565812 -4.0264797 3.5327585 -1.5151051 15.971795 11.972496 3.6251485 -4.6419787 -4.173269 7.758353 3.6072114 -3.7233317 -3.1363845 -2.2582572 -7.1634088 -10.756326 12.586239 16.260902 3.2341163 3.749594 2.4032388 -3.9098003 12.419623 13.920312 5.788274 4.587822 0.3867597 4.4267373 0.80515397 12.891474 -5.9236913 7.948344 12.144624 -1.9718064 -3.7466753 -8.740607 -7.259328 9.051454 -17.060936 -10.1542845 -6.4294324 3.129386 1.4415666 -1.7506375 0.08862378 12.842783 -6.6196394 -5.7584248 0.5015793 1.7938579 17.843716 -3.797183 -4.3256826 -5.9751225 5.9458485 1.0088791 -0.59299856 -5.501039 13.558074 -2.273602 0.36608794 -9.238973 -4.498697 -1.9052155 14.765976 8.955859 4.9257946 1.1386799 -3.238109 7.832235 4.7672596 -19.954002 -5.110426 -1.8030494 -2.8268695 -9.594161 -4.2818365 -2.8983436 6.7003293 -3.30025 9.102556 2.91876 9.624607 -6.5677958 1.1965464 5.484456 11.741715 -3.002675 23.213495 5.607653 -3.723981 -13.669535 0.20378682 2.2137256 1.2095054 -5.7544975 -7.068764 2.1792643 13.100272 -10.197848 0.1255809 -6.4291964 9.100963 -6.431599 14.310122 -4.633861 15.825986 -7.5787797 1.8008671 -19.195694 -3.3042662 8.478932 6.39417 7.8765717	(R)-3-hydroxypentanoyl-CoA is a 3-hydroxy fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxypentanoic acid. It is a short-chain fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a (R)-3-hydroxypentanoic acid. It is a conjugate acid of a (R)-3-hydroxypentanoyl-CoA(4-).
6995175	-0.12428263 0.49959385 0.77909255 -2.3300748 -0.5882469 -2.6851537 0.25324446 2.3062477 -2.2110922 2.4794617 2.5280416 -1.9540827 0.10998609 -2.4430132 -0.35146493 -2.647428 -0.62376845 -0.62909484 -2.724456 1.3500563 -3.4887652 -2.684362 -2.4537485 -3.4509482 0.21037999 2.9699986 1.0594146 1.9358395 0.039240777 -4.925417 -0.921384 -2.6397965 -1.6184553 3.3180647 2.3470178 1.4428521 -1.1681033 5.4651113 1.0667087 3.3161902 -2.2112558 -2.5415492 -0.43352863 -1.0237025 -1.9491973 2.1628108 0.6287993 -0.8786883 -1.1669048 2.0918508 3.4436345 -1.1692879 2.9581907 2.236626 2.764169 -0.1490606 2.564528 -1.1427574 -1.4529234 -0.21420136 -0.56828886 -0.6527562 1.5976785 2.6174078 -2.3101592 1.408717 1.1126486 -1.3278198 1.1763364 -0.6013019 0.7594142 0.9328775 -3.497103 0.17997162 -2.7714632 -0.5849748 -1.1567491 -0.7138197 1.3725328 2.4590456 -1.7819524 -2.3423746 -1.3304142 1.4812721 2.501462 -1.1045886 1.4564112 4.0818076 0.05649835 1.3086221 -0.6980846 2.2796996 -1.1590706 0.8340183 -2.4705384 0.46094888 0.38181332 -1.0386652 1.3881271 -1.0674146 1.0292132 -1.247152 -1.4631754 -1.3878521 -2.5429502 -0.12029092 -0.057634287 -2.0657244 -0.18371974 1.8767513 -2.9362137 -0.60525125 -3.473867 -0.07690309 1.3899006 0.32442528 1.1954625 1.5791235 -0.30024728 1.6953273 3.8755617 -0.77974296 -1.5555778 -1.1076713 0.3268503 -4.490675 3.8732991 3.0804834 0.17543241 1.7770139 4.379156 -1.4005796 -3.5063703 3.0526547 1.8289593 1.1229286 1.0487368 -0.8361681 5.5189123 -0.20069942 -2.023965 -0.4356717 0.103223436 1.838445 2.7456737 -2.855744 1.3094778 2.5498743 -1.2444538 0.89544916 1.0234855 0.053430285 -3.1570487 -0.7626219 -0.101538904 -0.77765894 3.3704424 0.56407523 3.0130432 -0.41434896 -4.6946707 0.69106305 -2.3660734 -2.0521643 0.925382 -3.4269514 3.35962 3.54216 -2.9948494 3.1648874 1.1502944 1.3293073 1.6292992 1.5814772 1.3987004 -1.8290157 4.010018 2.910798 -2.643197 -3.1292002 2.941773 0.3242998 -2.0253513 1.2076879 1.0245225 -0.46710706 -2.8102474 2.9005787 0.35913286 1.68714 3.6988344 3.7238412 0.039495513 0.6752435 -2.0972793 -0.03718902 1.3541392 2.2586927 0.8508641 0.70829713 -3.1472232 -1.054085 0.92950356 2.155877 -0.30634284 -1.4804233 1.9560724 2.2033877 -0.3465089 2.7857835 -1.0995575 0.8520292 1.4830241 -1.4876707 2.2919612 -0.28556806 -2.7290118 -0.17139009 1.2179083 0.442536 -0.6215087 1.4627768 -2.022721 2.24111 -3.19949 -0.801867 0.745633 0.4665683 -2.5107028 0.30510747 0.9223814 1.5093386 -3.181446 -1.3210008 2.090206 2.0024533 2.0270348 -1.2054027 -0.82291627 1.414292 2.4207766 1.9080213 -0.8834406 -0.60791 -0.34514457 -2.4543111 -0.47101977 2.0518339 -2.9197054 0.60518 3.5150607 -0.031600267 0.067015946 1.8180236 -0.1233028 -0.36507308 2.52644 -2.5595713 1.3799696 -1.641696 2.6903265 -1.7416863 1.6417868 -0.86782634 1.085641 2.0428257 1.4056962 -0.2639081 2.9005187 0.484939 -2.202165 1.1995405 3.7327416 2.4685926 3.4412878 -1.6890235 -0.4899853 -0.5159912 -1.3893435 -1.556072 -2.4845517 -0.8254465 -1.1052518 -1.1075513 1.9027262 -0.24253546 2.3034432 -0.5882839 1.327753 -0.42881873 4.6237984 -0.5691635 2.0791883 -1.6759282 -0.15571605 -4.0693026 0.5423996 1.3236611 4.260242 0.9599924	Glycylsarcosine zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of glycylsarcosine. Major microspecies at pH 7.3. It is a tautomer of a glycylsarcosine.
72193653	-2.9097385 9.3130665 0.73052907 -5.841092 1.8924646 -22.785147 -9.800341 2.7366998 0.16163969 3.9693227 14.584755 -15.407932 0.93075424 19.75488 14.044541 -1.211306 8.971645 -1.5057286 -28.203957 13.277758 -7.1139007 -13.42404 -0.29877907 -14.417987 -2.4839234 0.58890724 1.0674152 16.773275 -3.9032352 -5.838196 0.61456794 -2.3587413 7.4285 8.079396 7.986098 5.4414463 0.8456808 7.1621966 3.049619 -2.5219975 -7.5043797 5.1263704 -1.3353701 -10.462837 3.0553846 -4.1829157 11.246115 -4.6245284 1.7862089 17.309721 13.500842 -0.09738642 6.2043486 5.859903 3.5506954 2.6508563 -11.558693 -1.3805556 -5.0262256 -1.4608631 -4.8261395 -5.5962768 -4.45221 5.668822 -2.6563435 -1.2297205 2.428449 2.395083 -1.5097471 0.9639012 6.9383106 1.5533969 -5.4679766 4.883289 -4.9689517 -7.898467 -19.239777 21.3574 12.418541 12.95437 -1.0661143 -10.008213 -2.2350233 0.59935117 3.070881 -3.3828804 0.23327161 -4.0342507 18.456837 -7.970088 -1.9050118 -12.503152 0.49488053 1.3596709 3.5083115 -1.2134687 7.076582 0.8341846 -9.642214 -0.19018121 5.050482 -10.837878 -16.526613 -4.646719 10.37966 4.7838516 -0.4715808 -8.059334 6.0670466 -0.5659481 -8.885211 -1.8262196 -5.2798953 -3.702706 18.81677 -10.082224 1.2359271 2.8218844 7.897122 13.075941 11.045266 -0.7438598 -11.216253 -5.5221334 15.201077 -20.290026 12.619853 14.356922 -11.580719 5.2253532 3.0899055 2.4178295 -17.337027 4.4288235 23.503492 11.443673 -0.9186317 -9.924563 11.591998 16.109295 -7.0846663 -1.1184675 -1.3093283 7.2853146 25.637259 -16.603703 -5.6263413 6.700368 -13.218171 3.251447 17.420382 -3.846111 -24.270613 5.8210955 -5.155006 8.907753 14.233996 4.619422 8.159151 -14.976697 -11.820584 1.5552346 -3.8273225 -5.149927 16.881884 -4.9537253 26.91434 10.942688 -6.6314597 -7.024184 3.541348 9.199662 13.247421 -3.157472 3.2024522 -0.63133144 12.744672 4.8335805 -9.300474 3.7654219 3.8460069 -2.896305 -18.652613 -5.810992 7.1804495 -4.0453362 -8.646424 -0.1800353 -1.9620095 1.8743188 10.964006 0.2761423 3.52014 2.7220356 -8.696675 2.6334403 9.238274 -3.3573186 -0.5472248 -2.0059385 3.9269233 -13.246869 6.3649077 7.7028656 1.6424013 -2.1423788 -3.6568313 -2.7697463 9.155904 6.2683935 -2.0796216 9.009338 -0.9646843 -2.5376852 4.994444 4.861834 -2.8913162 5.16325 2.1878724 -8.1962385 3.5456567 -11.441777 -11.256485 1.0730848 -10.773869 -4.129582 5.874192 -2.472369 3.6346607 -5.040982 7.1260586 16.71976 5.090968 -3.7525496 -7.8588853 -0.9010291 0.33200407 1.4261744 -6.6199627 -6.72334 -0.7477283 -9.012197 -5.702095 -0.44294173 6.157835 -0.89556164 2.779908 -4.1489797 -5.433001 3.194061 1.737741 11.727312 2.673503 4.0391684 -3.5640306 2.503194 4.118334 -14.172084 -1.3886178 -8.162903 -4.157982 -10.384105 -7.6552644 4.892058 -11.034041 -0.75272715 2.055849 3.2015126 3.1313274 6.7466235 4.407723 -5.193963 0.035907894 16.627344 18.37791 2.6241019 5.7596245 6.8364058 7.5301447 2.2859185 -12.433008 -11.188172 -7.542144 10.363465 11.677232 -9.246201 6.4476995 -4.245948 13.983846 4.0696573 2.1284401 0.117958084 16.484892 -3.4107316 5.9651995 -11.221161 3.194148 -6.152474 7.1096396 8.176427	Peonidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It derives from a cis-4-coumaric acid and a peonidin.
122738	-2.944107 6.907534 -3.3083096 -5.073999 1.6187077 -18.025827 -6.1769695 2.5235686 0.43297213 3.6448293 11.387347 -13.219103 0.8805567 20.305756 14.613572 4.4392424 12.126566 -0.5748001 -23.492485 10.234973 -6.5678163 -14.621626 0.19950643 -11.156817 1.8835553 2.1302438 2.1336727 17.028193 -2.0785553 -1.2356393 1.8548069 -4.130817 9.375476 10.047174 4.665706 2.795999 2.3007371 4.310763 -0.54198897 -7.1316547 -7.7459073 3.0392995 0.5007216 -11.378867 4.840859 -6.5838327 13.968654 -6.953751 4.429002 18.788671 10.993272 -1.338125 7.962405 4.6888022 0.027887657 7.1170425 -16.291338 -2.6466575 -4.8051853 -3.030745 -4.5040245 -6.27541 -4.107849 5.558735 -0.63930815 -7.1108317 4.3856754 6.0037427 -3.7169797 5.553288 6.9380293 -0.76025474 -0.9353501 2.3021383 -1.4961216 -11.320676 -15.100989 21.157589 15.900604 9.83631 3.2496727 -8.335742 -1.1911224 -1.871365 3.0319111 -5.2599726 -0.12291005 -7.2186046 19.6121 -7.323391 0.19995332 -12.028275 -2.1659665 0.54739517 2.1664345 3.998966 4.166027 3.4857402 -9.662129 -2.1683145 5.366483 -16.076155 -17.612764 -2.511025 14.673277 4.2431736 -4.0682735 -5.5657864 5.037687 -5.328814 -9.660786 -2.182638 -0.9997249 -1.0483998 17.716768 -11.892523 1.1854035 -4.259811 6.280292 13.3956375 8.884893 1.5648376 -11.937762 -5.734562 15.996893 -16.164974 10.341151 10.832624 -12.234875 6.4635134 1.7878788 3.3482583 -16.978683 -0.9742262 23.353706 12.865556 -1.9777615 -6.801614 9.29844 15.328798 -7.21523 -3.242524 -0.7951183 8.824529 20.192694 -13.201395 -3.912991 3.0696187 -15.515147 3.6156237 15.801729 -4.271992 -27.896082 6.555605 -6.6571956 5.953823 16.74712 2.64793 -1.3791308 -15.700206 -9.158029 1.255815 -1.3586844 -6.660033 12.301609 -4.5687547 25.855099 9.045924 -6.295846 -12.389458 -2.7376819 5.9665713 14.264932 -4.538187 2.4873273 -1.6485593 6.4363213 4.459764 -6.588257 10.869627 4.558153 -3.916693 -20.937649 -7.5010796 7.1586523 -6.0284023 -6.38727 0.12081934 -0.15792912 4.556788 7.302217 0.3433307 2.4794471 3.0071082 -14.371099 2.008267 9.531444 -5.8103337 -2.4731457 -1.6496834 7.190142 -16.052408 6.8848453 8.487084 0.14380367 -3.54235 -3.8254573 -4.726526 8.996354 5.719411 -1.0313616 10.081949 -2.26351 -6.170458 4.1400847 3.6309302 -0.8362298 6.181994 -0.2867803 -9.25155 6.356669 -16.385805 -8.242333 0.5331251 -11.081234 -8.113364 6.813205 -4.1488094 2.2336752 -7.8084188 12.363645 13.731438 7.1104827 -0.64791346 -8.399873 -0.41537157 -4.1674733 3.273277 -2.1498735 -9.670469 -0.22128828 -12.126108 -10.89149 0.9787444 6.3649964 -2.2388685 1.2654763 -2.1360898 -2.2623808 1.4169924 4.128962 16.01909 1.5078948 6.91738 -3.9053519 1.1399375 4.624157 -16.032368 -1.363232 -5.5421476 -3.231855 -9.793802 -7.7078824 4.605525 -15.600138 0.06768121 1.8817346 2.4067657 3.5389361 10.126569 6.090315 -5.933441 -1.3179282 18.205637 16.1439 -2.1673763 8.437957 9.008317 5.662844 0.5742709 -18.389318 -11.239159 -8.264497 10.533564 13.178174 -14.045707 1.6879641 -2.8239865 16.385426 4.4219146 -0.837114 -1.4114043 16.227518 -1.2536445 3.1396716 -13.051323 8.478308 -10.428876 6.585532 7.3174753	Procyanidin B2 is a proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 8' in a beta-configuration. Procyanidin B2 can be found in Cinchona pubescens (Chinchona, in the rind, bark and cortex), in Cinnamomum verum (Ceylon cinnamon, in the rind, bark and cortex), in Crataegus monogyna (Common hawthorn, in the flower and blossom), in Uncaria guianensis (Cat's claw, in the root), in Vitis vinifera (Common grape vine, in the leaf), in Litchi chinensis (litchi, in the pericarp), in the apple, in Ecdysanthera utilis and in red wine. It has a role as a metabolite and an antioxidant. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin.
135398575	3.271179 15.793092 2.9540658 -0.7626872 2.6518712 -24.571638 -0.6684437 8.870369 14.335102 5.23484 6.016736 -11.3680935 -8.149878 13.554944 3.873356 -5.5456467 3.4210544 -3.937091 -27.602388 11.874505 -13.28252 -15.571767 -16.062378 -6.8661275 -13.270465 2.923417 -1.022651 8.883661 -0.27522954 -9.305899 0.16781464 -0.47407478 4.588772 10.47738 20.45226 2.082941 0.25047702 10.146545 2.5483122 -2.0934575 -11.117784 3.8712797 -3.471694 -4.3396826 -8.307708 1.8925213 3.6916385 2.8799543 -1.1567804 10.190823 15.427243 -4.941022 9.612093 5.9388685 15.545575 -3.685223 -2.4945414 -0.5511203 -9.734422 -4.750034 3.9959996 -5.688066 3.706969 5.539063 -6.7800922 1.1647116 4.4737744 5.5032334 2.0244477 -4.388973 2.6324227 5.279121 -14.65778 2.1902406 -1.8746934 -2.7169194 -17.836147 11.8981495 3.052316 5.2791495 -6.502952 -12.510282 -1.7980744 4.1586323 0.23671989 -0.9542996 12.357044 7.106004 7.769191 -7.0797367 -3.2623472 -2.3517036 1.1819996 0.9335735 -7.2132897 -1.0527309 11.616108 -0.055180013 2.2519045 -2.4773319 7.6227856 0.9350576 -15.263523 -0.23175484 6.908941 -0.7086494 3.7196052 -1.5951215 3.3529372 9.991423 -11.679937 0.1318098 -0.65879655 -2.9065542 19.518543 -4.892852 -1.2820565 0.38801858 15.347764 9.156024 15.624964 -1.6841376 -22.264639 -3.6022363 9.368859 -18.907581 23.362541 10.743457 -6.799763 13.429842 4.3444085 3.170896 -15.867229 15.002888 27.019794 4.886808 11.551045 -1.7193626 18.799778 16.396088 -0.8428093 -4.8795156 3.4805272 9.684348 24.159603 -7.8165135 -5.084849 21.813 -15.889448 1.4319835 13.52635 4.3770347 -20.98914 -1.9009471 -1.3464613 5.505355 20.251743 11.862546 15.614283 -8.521792 -12.582576 1.873859 -16.932955 -4.4828725 6.3788695 -11.931498 30.126888 8.249713 -11.959373 -2.0491135 7.535297 7.1846256 11.631948 -7.2174973 0.43432996 -2.3211956 13.725713 7.2053623 6.920828 2.926336 -6.7806525 1.7585869 -7.297306 -4.5106626 6.239479 -6.5361905 1.3614051 -5.5051856 2.085423 -5.2820587 13.463143 7.3263526 2.1723776 2.5368476 -7.0693884 5.952073 1.6173167 -4.170501 -4.0402417 -1.1705178 -2.9333901 -6.9361053 8.592141 16.010784 6.871006 5.020021 0.8989847 -3.353457 7.925848 11.687798 2.9254103 1.6472032 -5.4860535 5.686785 -2.3674982 8.953506 0.9067699 4.709273 5.6994214 -4.2277427 -3.4509497 -14.689893 -5.2026625 5.4325256 -7.7213144 -13.477568 -5.377975 -5.458848 4.8592796 -3.2439349 -1.8546258 8.2264595 0.9830003 0.5214143 -1.9405304 0.26313087 14.715677 -2.741243 -4.784534 -4.76348 1.5466356 -7.503534 -6.139848 -3.4320526 9.936546 -0.6326882 3.4072464 -4.5265584 -0.52953744 -3.3751988 7.8316026 5.3632 0.25815734 4.6157584 4.2080383 12.562354 -0.39138687 -18.876005 -5.302776 -0.1695732 -5.265035 -4.6724753 0.3559942 2.1730125 1.6579299 -3.7565794 4.0784445 3.594679 6.107561 -0.930795 0.9999238 6.5235324 7.4913955 -1.9418663 18.538391 9.989953 4.5454106 -10.924749 2.1797495 5.0371118 4.6153264 -8.948258 -3.834428 -1.1754979 9.085703 -11.245568 -3.8145413 -8.216316 7.5630975 -2.4162529 6.4145274 -3.614727 15.906584 -5.9466825 3.402413 -12.422946 -5.862254 -0.049905278 4.692761 5.4809537	GDP-alpha-D-mannuronate is a GDP-D-mannuronate in which the anomeric centre of the mannuronate fragment has alpha-configuration. It is a conjugate base of a GDP-alpha-D-mannuronic acid.
71768116	3.641125 11.567894 5.0480905 -12.955286 3.7535233 -20.870335 -5.718322 9.624664 -4.8421874 8.09837 12.87379 -16.766088 -2.8170228 -0.5705929 1.6563319 -9.351862 -1.8135538 5.0523205 -28.910437 5.9264207 -15.474133 -13.899399 -4.3625646 -24.613995 -10.217091 12.750904 3.5728476 16.760773 -11.872338 -10.584333 2.1796432 -9.76865 -1.9605166 15.205274 19.177837 11.64204 -10.614187 26.391878 -5.1977744 11.236639 -7.9786615 -14.313029 -1.1098145 -0.6894876 -18.336851 -0.26669556 -2.5681465 7.0538316 -3.5148377 21.56691 15.705074 7.0261006 15.534359 10.636915 13.635211 -9.801622 0.5143227 3.7975745 -1.3407815 -7.674877 -1.0447183 -21.872252 3.3676057 22.086489 5.635598 1.3786709 2.456405 -1.0228996 4.6931477 -7.1546335 0.9607649 -1.662488 -10.812204 10.885263 -5.158441 -1.56567 -11.262631 15.65387 3.5921876 6.593179 -15.26746 -6.577199 -0.29518515 13.748048 5.7242064 -3.3764184 7.692228 7.728404 25.076595 -10.2530985 4.577209 8.770021 6.301968 -1.2715653 0.9926504 -2.219583 7.6589637 0.3794218 6.430509 13.117937 11.280173 8.786357 -15.150428 -1.8834797 -8.185101 9.152234 -0.25452477 3.839951 7.051407 16.326284 -15.803827 9.371003 -11.206088 -4.694271 9.838698 -5.1296053 -6.5668592 10.107468 14.8479395 22.0986 25.830738 8.139032 -17.867277 -4.2854815 11.609148 -33.278206 20.201504 21.730598 -4.0764823 13.739724 20.085566 -9.754902 -10.954092 14.387842 20.378483 -3.6657393 11.423549 0.88966256 28.04266 4.070296 -15.801326 1.3714175 3.6220582 9.931038 30.432632 -27.965992 -11.908391 24.945425 -18.575327 1.783467 10.216885 -0.5893607 -13.090365 5.233956 -8.095807 8.919754 16.445955 20.692799 31.561323 -2.3176801 -23.430584 5.353061 -13.172798 -11.540256 16.212214 0.76632786 23.165865 15.869099 -12.895399 11.525005 10.574726 22.62634 1.4703383 -1.250972 -6.432437 -0.27251697 31.238474 17.626114 -22.296558 -25.395 -2.6221333 7.0441403 -14.119945 3.5739713 13.571618 7.690236 -1.5051109 -2.7645996 12.606608 15.745956 8.3031 25.237352 -2.807486 1.2961066 -0.385313 4.7206106 4.356715 11.468429 8.87317 2.1859748 -10.343342 -4.977106 10.247657 12.382227 7.094126 -11.919271 -0.6831732 1.0149964 2.6414256 6.236054 -6.207403 -3.2494934 4.2047915 -16.41378 -2.1359913 3.2688317 -11.929332 -4.2049 14.722269 -10.104065 -7.9914865 9.3456 -8.79757 11.963544 -30.810976 -1.8323338 -13.177372 2.8881586 -8.431872 16.630346 0.33024615 6.6138396 -6.863306 -5.7005687 2.1631362 -1.1353694 23.6834 0.31035435 -15.626886 -2.4677196 -2.0733752 -7.37292 6.138891 -6.0941553 11.093235 8.684087 5.0097027 -9.158005 -8.743707 12.792069 10.859725 2.0776513 -2.8304238 7.9233165 3.5096385 -2.8922222 10.959162 -18.688437 -13.333804 -4.681987 1.747071 -12.315842 0.16647312 -7.607381 9.981337 -3.382933 5.736574 -5.6759386 17.457693 -5.5277386 -6.9380307 -7.3768497 0.014731184 6.5614214 11.730709 24.221434 -5.798786 -9.176212 17.161676 -4.8535604 -9.405403 -2.6363966 -5.8388605 0.6850213 24.020287 2.1677034 0.8729024 -3.1220887 18.223362 12.039449 18.115587 1.161604 20.300205 -3.840816 7.2783523 -18.132502 5.9105697 -1.9130542 12.428177 9.515169	1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine(1-) is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxystearoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine.
160620	-3.0493367 12.268182 -8.910281 -3.2110047 2.7398622 -10.967057 -12.419347 6.0628023 -14.3554 10.534414 11.789655 -11.164029 2.1273527 12.460397 13.131328 -5.815457 2.5067163 0.55743116 -16.511852 7.3813453 -9.199953 -3.5180786 0.35158578 -8.611313 2.7943738 -0.1947861 -5.571737 10.188537 1.6205883 -16.826899 -1.1766986 -0.62940925 0.46660423 6.536204 3.063366 6.552005 1.812476 7.710112 1.6210002 -2.56879 -4.885716 5.228691 6.3012614 -10.540844 -2.2541294 -2.7613633 14.520469 -10.132402 -3.115322 4.3611684 14.697747 -4.5603175 9.167935 4.1667433 -2.7742324 -1.794361 -5.0988345 -12.233526 -10.916718 1.064479 0.1493489 1.3376275 -0.7684284 3.5566745 -5.6828322 7.72971 -1.1444876 -2.246738 -5.7338715 3.3626049 -2.2399602 2.3369508 -4.988675 3.8833811 -2.494798 -3.7557292 -4.911582 8.436841 12.974921 10.192051 5.121483 -5.467174 0.84352696 1.0041368 -0.14800051 -3.4146183 6.392697 -5.563788 9.677435 -1.1391604 0.33609495 -11.431482 -1.8472564 -0.5144918 2.9928563 2.6806371 -1.1988465 -2.47527 -8.456795 -3.1844652 -9.427456 -9.190588 -5.376533 -2.458568 6.308807 3.6850526 0.5650367 -10.702809 1.7903404 2.1020179 -9.954453 -6.2834544 -11.109721 -6.761399 9.954213 -3.1417918 7.4828677 5.4195075 -2.934884 9.648597 3.7450545 -3.2803514 -5.424792 -0.89708644 15.338684 -13.27856 7.730419 12.292811 1.6278058 3.6811454 12.399403 -0.6260212 -16.334751 3.5306401 5.937304 7.3948483 -4.247645 -12.4436035 -1.5655446 4.6461716 -5.653039 1.4105456 0.022002254 3.843004 15.6138935 -7.1662674 0.94627964 0.019170698 -9.979714 3.0679317 17.154919 -16.053352 -21.306055 6.0847363 -4.3679104 -5.598047 2.980998 -3.165052 0.8734466 -13.532042 1.8394723 -1.9463131 -9.983543 -0.7099082 10.329541 -3.9047499 17.843327 10.930053 -6.847376 -3.4874794 2.3856773 -1.7070842 10.641239 3.7535203 10.236772 -8.990352 9.130555 -0.4483377 -14.462173 1.3950497 14.891827 1.2928158 -11.154486 -5.0177608 5.419496 0.2873316 -18.362486 10.104923 -6.1125364 -0.7974883 13.133578 -3.8128085 -1.0294093 -2.3596845 -8.392753 -8.091567 9.00558 0.53535515 -1.5641341 3.2447774 4.846823 -20.07847 1.3613226 1.5701978 4.4047465 2.8693767 3.5271025 -5.164306 9.642364 5.486981 -5.0029902 18.714132 7.7889447 2.8412642 12.02362 2.8720515 -3.405031 9.452905 -1.4221276 -6.5089946 4.166973 -18.654217 -11.06572 -7.638807 -9.909426 1.9492041 14.093105 -5.2411327 5.1861477 -5.812905 6.799661 18.906527 4.488634 -4.4231634 -2.6444805 3.0123034 -10.392153 -0.46267477 3.1958942 -4.8727303 -0.84590983 -8.138292 -6.2384667 2.4761555 -9.877478 -5.869906 8.518878 0.6482353 -12.028553 5.1015644 3.5319424 10.787148 11.010628 1.3338982 -4.9757967 0.39568818 6.806785 -4.2529783 0.47283116 -14.110457 -0.8331302 -1.459725 -11.177895 6.446672 -11.48628 -1.1492608 -3.597339 0.6460992 1.9906936 13.183737 1.145628 -3.079305 2.1247857 14.431166 18.278902 -13.3175535 5.4367285 12.998881 4.1720977 -4.488113 -14.99994 -13.964906 -5.8151 16.672108 4.174199 -3.5788624 10.504246 -3.0231507 6.620495 1.6507752 1.0047532 4.2745776 10.299685 -5.5963926 4.7011046 -7.8443804 5.938648 4.035325 2.775343 6.7748737	Victoria blue 4R is an iminium salt composed of 4-([4-(dimethylamino)phenyl]{4-[methyl(phenyl)amino]naphthalen-1-yl}methylidene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It binds to nucleic acids and can be used in standardised staining techniques suitable for automated cell-pattern recognition. It has a role as a histological dye and a fluorochrome. It is an organic chloride salt and an iminium salt. It contains a victoria blue 4R(1+).
45266636	4.97562 9.377903 -3.1754215 -20.14364 -8.375163 -8.5004225 -7.089688 13.631276 -7.112839 18.84124 18.270899 -11.742525 13.692664 7.3930063 8.333246 -18.330965 9.27484 2.8338146 -28.222418 -13.005372 -1.6894639 -13.794972 -11.747179 -21.067 -11.723567 -1.4043797 5.9822006 36.762848 -13.184792 -15.706884 -5.4370856 -1.5070381 5.6145062 5.3958087 23.605707 11.416425 0.117660984 13.085935 -0.28928488 0.50022435 10.038023 -8.047558 -0.7642389 -18.404327 -20.044476 9.880812 2.144144 3.1389205 -4.5129647 7.9633446 20.750315 -9.604382 21.180128 20.670794 15.201032 -8.816671 -7.444476 -8.142236 -5.918198 -16.204243 13.072654 -15.2671 2.5059083 25.02145 -7.738882 9.313875 7.592523 -8.959224 20.460588 -1.8042228 11.57928 10.675425 -27.657822 5.701135 -7.615681 2.3285255 -17.36126 5.8019285 9.894781 -11.235792 -14.060902 -1.8160666 -7.548353 7.765973 3.1754615 0.40809995 6.423539 -3.047497 16.671225 -5.102315 -3.3741167 8.811794 21.997679 1.7731942 -3.4040306 0.11733636 16.92592 -0.34973633 11.176051 -2.9051933 9.98519 0.6017947 -17.363375 -10.259236 -13.933137 9.063345 -1.6901301 -6.0021944 15.580733 13.208656 -11.338908 4.7134867 -25.336481 -3.0942028 -3.599722 -6.6204433 -11.02954 5.16113 14.588125 26.57014 24.309893 2.7056417 14.30045 10.150626 4.9213834 -37.22548 22.250982 23.181606 -2.7251942 22.011747 14.595808 -5.073978 -22.2015 14.279163 22.124712 -4.854315 1.7666775 7.582727 42.8129 20.552685 -14.947498 0.15943265 -4.247321 17.285454 15.694302 -53.567425 -4.468935 11.856859 -32.37211 5.0300856 -11.039155 0.4432701 -36.520245 12.433577 10.100868 -3.2832565 14.908924 30.241741 37.236046 -13.956503 -32.88367 10.740991 -8.620697 -21.377993 8.137615 -4.3913097 4.4833846 23.055634 -19.791458 6.33789 11.785485 25.634375 -2.3915439 7.3684382 -14.6416 -9.319705 29.444662 20.668201 -8.756164 -14.733403 -0.63936675 2.249309 -18.042704 -3.3412201 18.531511 6.6256475 -9.82832 1.3759954 1.8395976 5.5638 1.2680125 32.80671 10.334242 -8.561087 0.04326631 3.2792463 17.488287 1.1271687 2.3345203 10.482027 -6.7192774 -0.05966928 13.150642 14.789167 -1.1020315 -4.270822 5.9583344 -7.7569036 9.390571 4.514959 -15.600142 7.4587812 0.31290808 -21.11282 7.9533453 -6.86569 7.1807303 -1.8242517 22.7724 -3.5302987 -2.194241 20.739483 -17.254616 11.070045 -29.518879 11.545541 -8.403463 5.3077164 -2.056608 6.0195026 1.9917836 7.6436543 -10.205324 -14.505857 8.703228 2.4473271 11.990322 -15.2012415 -9.979607 -18.872734 -1.9969646 9.446343 0.95729953 -11.29349 -1.8194904 8.807415 -0.3658137 0.9465359 -6.7847047 19.759302 7.7236247 -2.4520538 2.6007543 2.5473597 4.542535 -5.9917326 12.197011 -15.829396 -7.6341186 -7.051138 -2.9524179 -23.772074 -9.0297575 -0.9673831 4.0080376 14.829479 8.178983 7.4680657 11.317018 -7.3728685 -11.454433 -3.9743245 13.18658 5.293285 3.3276935 18.777378 -0.5712681 -1.7827414 10.377548 1.2875354 -21.049225 19.660458 -18.085415 -5.5674744 16.146584 -4.681631 -2.224252 -6.26109 23.332582 17.26215 21.65559 9.829204 12.229516 4.8429184 0.49406826 -13.674611 2.558508 12.658152 7.530458 6.860739	Ditrans,polycis-decaprenyl diphosphate(3-) is an orpanophosphate oxoanion that is the trianion of ditrans,polycis-decaprenyl diphosphate. It is a conjugate base of a ditrans,polycis-decaprenyl diphosphate.
121232662	1.6532965 3.4563622 1.4494176 -8.597097 0.6426785 -9.4494095 -1.5694454 6.6164923 -1.6467807 4.5888133 4.3566732 -10.133559 -2.4539638 -0.03279805 -1.067479 -3.1038902 -0.2066767 2.6818757 -17.299152 1.8975118 -8.402981 -9.732286 -3.4325724 -15.344192 -5.493317 9.132668 0.91268384 13.395445 -4.959211 -6.3547864 2.7534637 -5.756463 -0.13019043 8.372769 13.106177 5.991284 -8.010286 17.651833 -4.001426 7.013129 -5.7226872 -8.280165 -0.3417734 -2.527838 -11.003548 -1.947366 -2.7630558 4.431583 0.38183877 13.094152 9.341388 0.8486771 8.99813 5.020242 9.493784 -7.2886186 1.1668327 1.558779 0.26575062 -3.1028395 -1.9551215 -13.009541 1.4358028 16.340363 3.5775096 -0.19889343 0.7762236 1.115868 3.6569872 -5.4485774 -0.7475438 0.68854004 -9.457258 8.585125 -2.1174839 -1.9304637 -6.29883 9.905005 1.9205022 3.7657955 -12.803468 -3.4443674 -0.73988813 8.307847 5.0553594 -3.2259927 6.0068727 2.6872103 15.696003 -7.342438 1.0791972 7.047483 6.223389 -0.28442258 -0.7930767 -1.8741697 2.8718836 0.054549746 5.8063316 6.2384605 8.62883 3.6093962 -8.28146 -1.7628036 -5.7342033 7.696319 -0.51541257 0.78408784 3.3331118 11.572322 -7.6668744 6.8468285 -7.0712786 -1.0689077 6.0398345 -5.0498323 -1.5294511 5.8894215 9.032882 12.22798 13.5472145 5.615554 -10.149658 -1.2880113 4.4700217 -21.901932 12.6740675 13.021522 -3.7001529 7.3491817 12.549489 -6.912554 -10.101015 9.269592 12.643369 -1.7099749 6.570968 4.0249124 18.517405 3.793877 -10.45227 1.1694595 -0.38527074 6.865858 16.584536 -18.00923 -8.567581 16.55181 -13.078135 1.8811742 5.5562096 0.9946528 -10.772582 4.7861347 -5.8406763 5.0398517 11.666871 13.812141 19.965197 -3.1470852 -16.104017 2.3365178 -8.757476 -9.019313 6.7295814 0.9701922 13.046575 14.512562 -8.039217 7.0704293 6.08308 12.853338 -0.65517974 1.2225335 -3.8463335 -2.6946654 17.950727 9.511459 -15.214351 -14.741806 -0.26107532 1.8194394 -8.320267 2.211528 8.22703 4.5411816 -2.8973756 -1.3021119 6.0973196 10.296305 5.292198 15.762133 -2.3460102 -1.0305421 -0.28689414 3.0116613 1.011791 8.248132 7.2183075 3.8079574 -7.361079 -0.24627583 6.037733 8.216749 3.6914704 -8.976684 0.59078574 -0.30349782 -0.48457056 2.1895003 -2.80525 -2.752779 1.3418158 -11.31207 -1.6281065 1.6857749 -6.956888 -1.5602447 9.076082 -4.94369 -4.085619 5.8709927 -6.18789 6.938401 -20.43069 0.36753455 -8.673931 1.7220893 -6.3540154 9.877519 0.86473024 2.6115303 -6.170061 -4.244289 -0.005013399 1.036696 15.097479 0.7108494 -7.441268 -1.0745335 -3.2306957 -2.9981718 2.7713258 -2.4827464 5.657814 4.9749875 2.9624138 -4.124193 -5.654073 4.930075 7.93093 -0.65640324 -3.1368375 4.127293 2.6429262 -0.3776505 6.7146616 -11.940601 -8.367736 -2.0341063 -2.3095112 -7.0806723 -0.3832334 -3.8922677 6.4095793 -0.3687458 2.7162478 -7.0598917 10.468468 -3.419436 -6.4937844 -5.0943246 1.9271047 2.3358502 5.2827044 14.164797 -4.702703 -6.935896 7.882688 -3.8663135 -7.2828445 -2.6662493 -2.1518939 -2.2933488 9.972098 0.22018683 -1.6904668 -1.9695196 10.852739 6.6645713 9.058956 0.015191243 11.702604 -1.7595462 2.84618 -14.595135 6.0155845 -1.8029283 5.840506 7.1522603	(2R)-23-oxotetracosan-2-yl alpha-L-ascaroside is a hydroxy ketone ascaroside obtained by obtained by formal condensation of the 23-hydroxy group of (23R)-23-hydroxytetracosan-2-one with ascarylopyranose (the alpha-anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy ketone ascaroside and a methyl ketone.
91972224	9.567171 10.766707 3.8867993 -21.033958 9.765467 -11.760895 -8.903709 20.377266 -18.876406 11.582868 14.550957 -34.116947 -0.0045862496 -9.415214 -8.428519 -9.661663 -8.063236 18.978582 -28.228941 -4.0092382 -19.665792 -13.611698 -3.117005 -45.21726 -8.582922 34.91845 1.227323 29.93995 -17.81247 -16.741716 6.125436 -15.832452 -3.1491277 18.339203 21.972967 15.142096 -23.860472 48.0023 -11.771745 23.060987 -10.82671 -32.924595 0.40609276 -4.033056 -32.19387 -2.1048422 -10.711491 10.473655 -1.1313514 22.545313 19.964964 10.313139 18.410597 17.04656 16.801453 -24.093184 5.572671 -2.0183582 2.4686184 -8.997558 -6.9900155 -37.192852 2.6088984 44.237617 23.96193 -3.2784564 -4.054116 -2.641924 9.659741 -10.751581 -3.320393 -7.71424 -13.413472 19.800833 -2.8725383 -1.3081069 -1.0494304 19.825209 4.3794146 3.153276 -23.94587 -6.708492 2.7978556 24.266918 7.151933 -2.8585427 14.734159 7.9894032 41.419712 -22.112753 12.162629 24.46866 20.42714 -7.979263 1.2531235 -2.2638333 0.53744656 -0.99190897 16.928135 25.743105 17.986925 17.02539 -19.186752 -1.1558769 -24.773947 20.072254 4.0992513 6.906795 12.142187 34.881912 -14.909677 19.75573 -24.606413 -4.5142574 8.660261 -6.245552 -1.2884353 12.926778 22.113785 33.731686 37.53722 16.945948 -28.38945 -1.7623943 11.641408 -48.40724 23.797321 35.07456 3.547582 19.36626 39.662186 -24.87135 -13.819687 13.88217 23.221111 -8.872191 21.818335 12.709466 43.45019 -5.077708 -24.805204 3.9997306 3.372631 17.597904 34.950665 -44.88876 -17.662098 36.59154 -25.422108 5.852167 9.806317 -0.203871 -21.938904 7.010076 -18.593876 12.405179 22.937782 33.636475 47.835873 -0.02884579 -33.35005 7.2204943 -21.593678 -26.463259 22.901014 5.44058 19.0287 32.41087 -14.07626 24.640059 10.722794 28.296667 -6.110193 2.0539155 -10.202528 -3.691318 41.697227 19.675125 -43.67224 -44.95861 3.5792909 5.97733 -15.633451 4.1193566 26.709364 14.47679 -3.8777611 -0.40620357 21.803612 32.42494 6.695594 42.056763 -11.985382 -2.2650988 -3.4087899 7.5762796 -1.5577619 24.968927 19.389027 6.1174903 -23.077803 -3.4197967 12.384595 11.41644 8.0148 -29.816397 2.36698 1.7042912 -1.9513233 1.4059322 -11.295174 -4.7494073 18.770689 -32.71941 1.267257 -4.2882214 -25.664742 -7.191409 26.460987 -15.929091 -9.83534 14.72553 -17.806755 15.75077 -60.48922 4.3552666 -19.981916 -0.78004485 -23.503305 27.854221 -1.0839016 3.943586 -19.843924 -11.900895 0.35357082 1.1065938 37.979633 3.6137593 -12.598567 5.189808 -6.296724 -14.640805 9.079424 -5.764937 10.999477 11.9339 9.470115 -9.564277 -12.400138 22.82465 21.104593 -3.4345016 -7.089277 13.078902 4.0742517 -7.3713264 19.83308 -29.493402 -27.29899 -13.741454 3.041277 -19.866203 -2.220734 -14.089721 15.966765 -0.57304287 1.3388987 -27.627537 27.095005 -10.838008 -20.526407 -14.648311 0.60505426 5.160786 3.790095 34.526752 -15.353594 -18.798168 22.431166 -17.492214 -18.214184 -9.212833 -10.231271 -9.801525 29.508074 8.438933 2.5532997 -2.2799664 24.103447 20.190624 23.822447 4.612734 22.047726 -0.0208086 9.920123 -26.809866 22.216194 -5.17131 15.133812 20.488688	(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoic acid is a C76 mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoate.
101259434	8.021982 11.97903 0.7125715 -6.750138 -7.4948688 -11.562236 -8.025238 -1.7652713 3.2230911 12.609924 15.115689 -16.870422 -8.019844 17.746729 3.230538 0.6861762 17.663975 -7.1969485 -23.012354 9.619509 -10.932722 -21.555737 -14.6826315 -2.0586166 -16.740335 8.86742 0.31616074 24.0265 -1.8849905 -14.993768 5.532396 1.77032 -4.670448 13.131903 23.52901 0.032516703 -6.267311 11.697992 -10.806478 1.573445 -14.125659 3.4719312 17.565409 -6.291819 -7.455606 -0.9240754 0.519682 2.9054353 -4.862676 13.843853 10.529806 -7.9638376 8.120193 -0.3482284 7.9237976 14.325628 -0.36832088 17.16208 -4.388521 -4.131758 11.252143 -17.427317 1.0305353 25.627314 -7.0037513 -5.343008 7.297832 6.658326 1.6225432 -7.855345 -9.728962 6.1164618 -15.716881 -0.8470596 5.4463 -6.2008286 -3.4083407 19.801292 5.47173 9.256756 -9.305057 -4.487607 -2.6652603 14.491442 5.955614 -12.482663 10.978392 -4.518888 24.65429 -6.1890416 6.754934 -5.959355 -7.0594974 3.5625079 -1.1826918 12.054366 -1.1815176 7.6984806 -8.63651 -1.7470284 8.206858 -13.218313 -14.326186 0.85312647 11.632902 6.988907 -12.043431 -8.648521 -7.4824586 15.163507 -14.102454 6.4313145 3.3717797 -2.6452293 17.807858 -12.216842 -3.1363752 -0.57551885 11.559072 17.178497 7.205118 9.645748 -13.138713 -1.9036926 13.219287 -22.136478 19.349634 10.867038 -9.942661 13.172889 4.9262805 3.5970156 -18.07408 7.7218 19.732166 4.42724 6.4808264 3.725642 22.978773 10.173546 -12.715616 -0.31038648 3.3042388 8.547168 8.674331 -14.885388 -12.9249 13.553096 -9.352176 0.07851711 -6.1176057 -0.7827513 -14.773707 7.7139196 8.563635 -0.078167155 12.949701 11.561112 18.692158 -8.089421 -11.799432 3.2535741 -11.382137 -8.374106 -15.251388 0.83165467 24.031807 3.9427662 -9.598671 -3.1034095 2.7215986 15.214687 1.9851732 -1.583589 -8.372924 -4.5022526 4.213604 16.702099 -8.490566 -4.6889844 -11.531928 6.0748262 -16.217403 1.5837991 11.117476 0.0037649646 -3.0960848 -0.54065204 7.0333753 5.4201612 13.271852 12.612354 6.114755 -10.493538 8.541795 4.910749 11.356439 0.21132657 3.1902022 4.9081335 5.283501 6.167201 10.669675 15.58602 10.860116 4.647596 6.4311666 0.6643024 4.6512966 10.295223 3.5835183 -5.085943 -11.908567 -11.950168 1.5158805 6.298309 -0.40708384 -2.847064 6.516476 1.2363188 7.023414 -9.103106 -5.8882074 2.4775827 -4.371147 -15.973566 -10.877752 3.7111688 -0.9123372 15.702898 -2.2285907 0.25388855 3.8811183 -2.5760498 4.3239136 1.440703 9.519805 0.29216158 -8.604954 -16.803335 -9.706314 -0.3333273 -6.737705 1.9565002 -2.9959693 -0.9768565 -6.1472325 6.582056 -6.247279 -6.2168593 5.4607005 2.7166283 -4.5881214 9.474121 2.5787423 14.254821 7.72072 -11.129396 0.73255783 4.68413 -11.81612 1.6429884 -7.5620413 -1.3720522 -2.5646458 -6.554527 6.9164004 -1.3818545 12.750429 -7.056552 1.4352733 -4.627582 -9.655555 11.217751 18.077621 6.9183636 -4.5124598 -2.085125 -1.1587502 -7.198938 -14.101697 -7.381498 0.24902391 1.8472083 6.6340523 -11.471954 -20.992506 -0.48378465 19.550821 9.50772 8.815966 -5.8699036 27.661425 -0.079867035 -7.9555016 -26.534079 -0.8765438 -4.405971 6.2219963 12.085314	Bacteriohopanetetrol cyclitol ether is a hopanoid that is isolated from Burkholderia cenocepacia and Methylobacterium organophilum. It has a role as a bacterial metabolite. It is a hopanoid and an amino cyclitol. It derives from a bacteriohopane-32,33,34,35-tetrol.
50909827	3.7714167 3.3216863 -1.9453998 -3.0530162 -3.6490655 -1.3511971 -3.8768847 -0.116997026 1.0514587 6.662099 2.081369 -1.7025439 -0.1111837 7.9894466 1.7863345 0.8794564 7.510735 -2.2461102 -5.2143216 4.01586 -2.425448 -6.945345 -6.924129 -1.2189435 -4.7211056 0.38182366 1.260373 8.25798 0.53379714 -3.3617454 0.8716711 0.93781596 -1.8294659 2.3698046 7.023546 -0.51808614 -0.5860331 4.5440173 -2.0813758 -0.3142049 -2.8537526 2.4940276 7.3901324 -0.57130474 1.0553358 -1.7633197 0.7017513 -2.1752264 -1.5723233 4.0353365 5.02645 -4.6869383 3.3099816 -0.647375 3.2658236 3.5063782 -1.1594356 3.8450513 -1.2544824 0.66795945 3.901482 -2.4734302 -2.2781372 7.5176945 -2.1265872 0.04896784 -0.2519125 2.117548 1.5565748 -1.8930831 -0.8061853 2.646401 -4.809923 -1.007387 1.5953156 -3.2948265 -3.660106 4.9010744 3.6131043 3.34259 -4.5065427 -0.49830484 1.2227379 4.622481 1.7522846 -3.880711 3.6280785 -3.8638754 7.66217 -2.5907102 0.5499549 1.6306661 -1.1513474 2.7174275 -2.6702266 2.072165 0.07285534 0.16678566 -2.1811984 -2.1788414 2.8771114 -6.2382183 -5.774011 -0.26906797 3.8550591 2.0872216 -4.4629087 -5.308311 -2.2342489 4.824974 -3.4806888 1.2318398 1.356563 0.34476334 4.103434 -5.0371604 0.9086261 0.19218355 3.6455693 3.7440724 1.1342363 1.5278717 -1.3018798 -1.6567155 3.9872124 -7.489078 6.0756273 1.4122308 -2.5406694 4.3738017 2.5270119 1.900391 -8.786695 3.5538087 6.842317 1.8778894 2.2504334 1.6511524 6.772639 5.7936273 -3.7941575 -0.2964358 -1.1177377 2.716707 1.5825106 -5.3517065 -2.8815055 3.4757483 -4.830355 1.5110466 -2.7509453 0.21054427 -5.136761 2.279805 3.4699202 -2.24499 3.9267612 4.4962993 3.734708 -2.7375174 -4.6631684 1.244 -3.1533225 -2.256155 -4.826302 -1.0002497 4.6477404 2.8707461 -4.742183 -0.9478096 -0.14832777 2.31446 1.087268 1.4088985 -1.4760094 -2.1604178 1.1491764 5.37588 0.04397632 1.812506 0.05036384 3.0577137 -3.494667 -0.40326795 2.6248977 -2.2569718 -5.243764 0.81918424 0.6367673 1.0292397 4.534084 3.6365788 1.8125489 -2.5908968 1.2009484 0.2319045 3.218662 -0.9336847 2.0351305 3.16856 1.3718743 -0.23580226 2.183301 4.0510063 0.78455853 1.4022741 2.2740462 -1.1166617 2.0116787 4.3806586 1.1880597 1.170584 -2.4665864 -2.58674 0.8285096 1.537911 -0.324903 -2.3626263 0.008915484 -0.48468268 1.6021377 -0.54583216 -1.7144938 1.3562827 -2.7433991 -3.3261504 -1.8523984 1.5842263 0.18218347 1.7631997 0.007974461 0.81494963 3.9431436 -3.7105193 1.8631299 2.8478706 0.7781108 -0.26436684 -1.478206 -5.571418 -2.061537 0.15578192 -2.3104787 0.42389444 -3.1344995 -1.8040442 -0.19860993 2.2262347 -1.7967904 -3.647509 1.2891961 1.7028749 -0.76050144 1.6766382 1.6913475 2.9420362 3.2221968 -3.8354018 1.4472976 0.38552928 -5.1722608 0.21880716 -4.1832805 -2.0469828 -5.238577 -1.044382 1.2345546 -0.8658865 2.1714678 -0.31546372 -2.464855 0.2157201 -1.6334982 2.9269133 3.0693173 -3.8317897 -0.9183361 0.13912635 -0.99770427 -2.5015378 -6.7793393 -1.9374187 -1.3927156 1.4383534 -0.5306038 -6.41559 -5.459541 -0.94029224 4.478231 2.3562224 0.2896365 -2.1833317 7.4796376 1.7396772 -2.9481337 -8.057045 1.9472243 -1.1838031 0.13210164 4.13385	Solavetivol is a spiro compound that is spiro[4.5]dec-6-ene which is substituted at positions 2, 6, 8, and 10 by isopropenyl, methyl, hydroxy, and methyl groups, respectively (the (2R,5S,8S,10R)-diastereoisomer). It is a sesquiterpenoid, a secondary alcohol and a spiro compound.
22328018	-0.8760505 3.7365034 0.10895552 -2.540492 -0.4857996 -4.800721 -3.6879065 1.6455255 -3.8156128 1.8005912 3.0056584 -2.7108333 -0.14074485 1.2177217 0.95627534 -1.3981608 -0.26570073 -0.15454046 -4.5043497 2.3673189 -4.018644 -2.352514 -0.5369859 -3.7507596 -0.5199633 0.2849672 0.4031166 3.6513278 -0.7719073 -3.808827 -1.8267876 -3.2689161 0.057575542 1.5834861 0.5598519 2.9199867 1.1646802 2.3809488 -1.160931 2.707683 -3.2410536 0.500652 1.7113658 -0.6540621 -2.7572033 -0.6516417 3.019359 -1.185939 -1.4548616 2.2101557 4.657663 1.2439848 1.7379642 0.93974763 -0.58113354 -0.4996999 0.45581108 -1.6552575 -2.156851 -0.026370287 0.019562155 -1.0454357 0.94620806 1.5879781 -0.20081916 1.4392866 0.17671393 -0.910726 -0.24438357 0.6264074 0.62309945 3.6337774 -2.2123952 0.5695364 -2.28491 -0.3208407 -1.7483546 2.2112153 1.0814338 3.5345376 -0.1686787 -2.5984547 0.5191395 0.11028569 -0.6548608 -2.3717 1.463147 -0.14752734 3.336511 0.7523241 -0.8962403 -2.906656 -0.61721206 1.6442018 -0.42051244 1.7951429 -0.75522935 -0.22656745 -3.8455083 -0.53037167 0.083490774 -1.3002114 -2.7563536 -3.3348076 0.31064147 0.060117517 -1.1571428 -1.5799491 0.68643796 0.5188916 -1.4775279 -3.6376529 -3.6340802 -0.5333284 2.9522893 -1.7349514 2.278284 0.89405966 0.11465605 2.0338888 1.034218 -0.69126385 -3.228255 -1.1445353 2.7660813 -3.1219041 1.9125017 4.0064096 -0.061166406 -0.48382127 3.532438 -0.0362435 -3.8981428 0.87881166 2.150718 0.6755867 -2.050273 -3.1868215 2.4072602 0.3311765 -1.849523 -0.02529011 -0.4371047 3.1148505 6.2008705 -4.226805 0.48796594 0.816296 -2.0798771 1.4517502 3.9806118 -2.7394624 -6.701746 0.7388318 -0.027511492 0.4562026 2.6193264 0.5045141 1.1720959 -3.4703326 -1.9297203 0.25918144 -1.128134 -2.8097541 1.8483206 -1.9083742 5.2874165 1.6053764 -1.2143146 -0.6366189 -0.9750959 0.0013028458 2.9340882 0.1664623 1.3683081 -1.7137743 3.4444594 0.6998735 -3.199822 -3.0136497 4.317222 -0.3387068 -3.4330015 0.36372924 1.9997591 0.84482723 -4.218562 1.9951171 -0.016558684 1.4289467 4.3023534 1.4168876 -0.48936343 -1.6457864 -3.6403983 -0.29555845 2.929771 1.2771358 -0.24364837 -1.0327725 -1.4371903 -3.786844 1.899197 2.751524 1.0385548 -0.73791355 0.9475932 -0.5611125 3.4845958 2.1404662 0.55147916 2.3141081 0.2534615 0.6708082 2.0552504 -0.18121734 -3.2740285 0.5571699 0.4405982 -1.417371 1.3530587 -2.1338928 -2.3354034 -0.26846716 -5.667982 0.20456976 2.7109683 0.36770844 -1.4997872 -0.16957203 1.1506145 4.372329 0.26868454 -1.1947234 0.5893552 -0.68537086 0.00505656 -0.49578297 -0.13134494 -0.8052021 0.64910173 -1.3091226 -1.1483674 -0.9099791 1.5721581 -1.6038282 -0.115779236 0.4764523 -3.3010883 1.2007873 2.420523 3.823611 0.95686245 0.20470136 -2.3292243 -0.044698462 3.2096539 -2.0338354 0.24556348 -2.1590297 0.18200338 -1.9707395 -1.3329902 0.35959363 -2.0237465 0.5024853 -0.6359096 0.20240775 1.9545383 0.8370006 0.48901838 -0.6447738 1.3299788 4.194542 5.5927 -1.2274115 1.6207776 0.9790226 -1.0213587 -0.94334644 -3.8792436 -3.1386878 -2.4546306 2.447735 3.1468961 -0.79793835 2.3882978 -0.20116268 2.433892 -1.0986176 3.2353632 1.348 3.227222 -2.902043 0.072910994 -3.8666403 -0.27982312 0.5439886 1.7919154 2.3543205	3-hydroxy-3-phenylpropionate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 3-hydroxy-3-phenylpropionic acid. It is a monocarboxylic acid anion and a member of benzyl alcohols. It is a conjugate base of a 3-hydroxy-3-phenylpropionic acid.
9548769	5.5895786 8.710961 -2.9397843 -1.840695 -1.608159 -7.504776 -13.049686 0.4306275 -0.13385868 5.5656796 4.3026137 -5.3400826 -2.0940533 12.095359 1.635168 3.0120454 8.65427 1.7155212 -4.6235094 6.2016635 -4.4129896 -0.26425213 -10.127721 -4.6257606 -5.3093405 1.5705824e-05 -0.43437815 12.406254 -2.755675 -3.3171034 1.804607 -1.3946815 0.38803136 4.2444663 5.507676 -2.5822432 1.6431966 4.0139647 -5.6014533 -2.840041 -6.894026 2.6121938 10.539059 1.6573367 -0.7441173 -5.924538 4.894845 -4.1468225 -2.0121706 0.576558 5.9651966 -6.3449125 3.4663856 -2.2179303 -2.642016 1.2094378 -3.059183 2.35098 -5.081444 -0.8009637 5.5814166 -3.3611338 -5.8416543 9.303196 -0.75802314 -2.8530483 -1.4833653 1.8885832 0.251567 -0.63513374 -3.690474 1.9021102 0.5028375 0.15873252 3.7467442 -4.1258516 -2.2856722 10.985962 6.8253746 6.644067 -0.6312552 -4.0271244 1.6916678 6.8490586 -0.32908535 -7.794036 5.0417943 -4.36833 12.850415 -5.9972796 0.9607034 -3.336288 -2.482645 0.41494003 -5.4456005 5.0831194 -4.410628 -0.921815 -6.9590836 -1.3242096 -1.0900724 -6.381275 -8.152826 0.43938977 7.219209 4.180728 -1.4085567 -8.259929 -4.2563562 6.6892524 -1.8331066 -0.6810441 2.6699762 -0.87586343 12.727566 -6.817855 -1.2426479 1.2233298 6.403672 4.992629 0.23320329 0.8623647 -5.762261 0.87184924 9.64644 -10.757948 8.788654 5.6067896 -0.93791664 5.5392523 2.0772862 0.072192065 -10.627283 4.840685 9.898663 3.586886 3.9391632 0.6427138 2.4634604 5.879409 -2.1589184 0.7997654 4.6200395 2.330296 4.9206085 -0.6767219 -5.0527463 7.524944 -4.3779707 2.4327812 3.8807223 -2.8868454 -5.885452 -0.5554439 1.2666664 -0.3036802 4.208933 4.028399 4.8366675 -2.8706067 -7.2177587 -1.7522557 -9.343828 -2.643154 -6.1980214 -3.8917239 12.743806 3.1326303 -6.1096144 -4.9504733 -2.0619712 -0.7185866 6.0058904 -0.75295687 0.6403825 -1.7408552 -0.627801 6.386536 -4.788694 5.769549 1.261819 4.0102563 -6.666135 -3.188804 4.711772 -2.6677716 -1.4497684 1.4820174 -0.6573566 2.6230729 9.344597 -1.3080039 2.141597 -2.3531277 -2.5852196 2.8987348 3.858213 -1.7766032 2.2803562 4.7269983 6.85951 -4.1608353 2.332285 4.1355195 7.481242 4.8859563 4.5294313 -4.4501615 2.425344 6.2321663 2.774095 -0.16067812 -2.8981524 -1.5781817 1.2664803 2.5023818 2.3638706 -3.262649 -3.9406812 -1.992753 8.029124 -12.159136 -3.0821154 -5.0581856 -3.1702018 -6.4912386 -0.280609 -4.0715146 1.7051162 0.9592662 2.0996163 1.1113312 7.3657227 0.8959485 1.7721723 2.8064766 -0.6833484 3.0749576 -0.6523675 -3.7702146 -3.1183069 -8.872694 -8.025634 2.5008864 -4.4894447 -2.76396 2.3496087 3.7952123 -4.00351 -3.2798667 6.54001 6.8999753 3.5498323 -1.0260657 -1.9568845 5.040738 3.718058 -6.193332 -1.6718217 -3.95548 -4.2584066 -0.21273015 -5.9245934 0.5879521 -8.46596 -5.2179465 -2.902537 -0.9866953 2.8146005 3.654788 0.46870035 -2.8829744 -2.9786055 8.43981 11.66944 -4.245226 0.49598768 0.28661054 -6.776077 -4.162099 -10.462693 -5.42409 -5.4281344 3.8232841 1.3011388 -7.805774 -5.932923 -1.5737017 4.839066 -0.1127697 -0.38155246 -0.9996194 14.063703 -1.1004981 2.0523834 -8.698652 2.2316384 -3.6790895 0.2910927 6.01448	Strychnidine is an indole alkaloid fundamental parent, a quinoline alkaloid fundamental parent, a quinoline alkaloid, a monoterpenoid indole alkaloid and an organic heteroheptacyclic compound.
12961637	0.5267441 9.111789 -2.4156487 -5.0713863 -3.2630563 -13.633044 -8.275495 7.413946 1.0239468 2.7090373 11.236029 -11.525087 0.22149691 11.941784 6.8903165 -2.4623792 3.7057586 1.5335233 -15.532581 2.1972637 -9.695167 -9.955314 -1.5903065 -6.70775 -4.2326655 -0.6318771 -3.946219 11.60046 -1.577451 -6.7856183 -3.5853276 -6.7492437 7.3389406 4.7124896 2.1398187 8.232161 -0.2876824 5.2469864 1.9295282 0.8776094 -3.8987262 -5.973939 -0.38239852 -10.627832 3.341271 0.16607815 12.416269 -6.4471245 -2.7610474 0.32954553 11.994795 -3.720822 7.673569 13.029719 -0.7332082 0.9582814 -5.9815083 -4.6249967 -7.5408845 -0.65567344 2.0764523 0.47839105 -4.4762344 -2.8758547 2.0600836 3.0113235 7.0831213 4.3419747 -3.1768832 6.239434 4.2133965 -6.1122084 -0.28981873 1.0562124 -4.010582 -7.9689226 -3.1151078 9.134941 21.190435 5.8469496 3.1735737 -10.7125 -3.2020879 1.0478404 1.5868237 -7.076132 -1.3144104 -0.2618434 10.1768055 1.1933736 -0.17809328 -7.3265142 -3.426426 -4.156436 -1.7302737 7.5101247 5.9150624 -2.7721748 -5.441668 1.4014976 -1.0367063 -7.380144 -10.313775 -3.600061 -0.18144834 1.0146142 1.7129228 -5.0565133 7.5885324 -0.5438874 -10.6649065 -0.7238271 -0.33200824 -1.4404497 9.37758 -2.143342 -4.720395 -5.214592 6.8364286 11.206348 9.109295 -3.7296524 -10.328281 -8.216132 12.998169 -9.2542925 8.97147 7.4459944 -4.1983013 3.6752238 -0.24967672 -7.369726 -14.562971 2.7764215 12.599809 10.528738 1.8852559 -13.196147 7.119299 8.773386 -1.4381565 -3.2954211 -2.883604 7.7360992 13.584047 -5.661859 -4.364067 9.349321 -6.2989936 -3.3115118 9.046474 -6.418841 -21.372738 -1.493997 0.96361154 -0.58980227 8.772322 -0.7467356 -5.9477615 -2.019327 -0.67236483 1.3462014 -7.2946167 -2.6623504 7.196722 -5.5479474 13.544287 7.2141047 -9.12414 -10.3562155 2.5521364 3.8089516 11.981453 -11.192585 7.421245 -4.0349927 10.080303 3.0953178 -4.5726757 6.7085104 3.79438 -1.9534851 -11.293768 -7.788011 0.7018819 -0.25466424 -13.6541605 10.400459 1.6069605 -0.06572312 8.945754 2.6521268 -1.2848136 -0.37162894 -15.130705 -3.8667405 7.9551334 -6.8118916 -2.6717286 -1.7649021 -0.9454639 -14.060324 7.5909424 7.3897347 0.4298476 -0.587554 1.2819188 -6.611699 8.299144 6.7388067 -8.902677 14.605399 -0.07414632 3.727457 8.20467 -4.971815 0.12625876 4.3779306 -0.9020999 -0.33004785 7.4073915 -14.907279 -7.487993 -2.160364 -5.5618777 -4.912366 19.313951 -14.09523 9.334347 -11.160816 6.278561 14.460664 9.133089 2.1380215 0.634188 -2.1949027 -6.963619 3.0359793 4.166908 -0.54859793 4.4987574 -15.357001 -13.198014 3.8610716 3.4634676 -2.6377556 11.770505 3.661891 -8.257005 3.800747 2.0879152 12.521077 13.062441 -1.4253703 -9.902182 -3.6563337 7.2753005 -10.076429 4.842502 -12.882832 3.204187 -6.505178 -0.27815711 6.016364 -11.809254 -0.36823246 -1.2300234 4.6209936 5.0612574 6.1564817 10.436247 -3.7380803 7.5740128 23.806072 19.622711 -5.165838 12.257248 9.136759 -0.4589013 -3.8709884 -17.404638 -11.905063 -13.778839 7.711336 10.218637 -7.955805 0.122061014 -2.6297984 7.610583 0.26569748 8.932476 5.3802094 12.133022 -9.410461 8.908379 -5.6045136 3.354052 1.146005 8.253722 4.0795918	Eosin b is an organic sodium salt which is the disodium salt of eosin b diphenol. It has a role as a fluorescent dye and a histological dye. It contains an eosin b(2-).
6101	-1.5626456 2.1174092 -2.3275368 -1.2072734 1.0406554 -5.269282 -3.220261 2.0811923 -1.4531637 1.7686071 3.833317 -4.2199297 -0.023829907 4.2183332 3.1232347 -2.1173036 0.019411117 -0.23432188 -5.5977445 2.3148446 -3.7640333 -1.3777318 0.76386905 -2.8900645 1.0890316 -1.2381524 -0.39287075 3.2442987 -3.5320334 -2.1088123 -1.5122297 -0.034228787 0.7988069 3.614197 -0.82151186 3.6035547 0.40814885 1.9415901 -0.51249933 -0.771729 -0.8005812 1.1527593 2.6557016 -0.7561412 -2.6481574 -1.016656 5.138163 -2.3589094 -1.2786392 3.9750733 2.484516 1.3240341 2.7933376 2.079078 -1.4487702 1.4076444 -3.4637115 -1.338077 -2.6288729 -0.73030984 1.0812278 0.12011631 -0.36423194 -0.38429096 -3.1252606 1.2487955 -0.076188564 0.9920139 -0.45755523 1.5409964 1.8622172 -0.21253625 0.22057235 0.16379613 -1.2944868 -1.7916641 -3.2790146 3.8166873 5.210791 4.651994 2.6653688 -2.140483 0.51303875 0.5207895 -1.2118919 -0.7617372 -1.0697021 0.08458221 3.541931 -1.0442216 -0.70406544 -3.3351476 -1.6104919 1.1333909 0.93410397 1.3619726 3.1944196 -0.91294754 -3.6466703 1.3666638 -3.9939406 -1.6198514 -4.0547786 0.44820514 2.2969813 0.28042033 -1.5115266 -2.8083847 1.7545781 0.65819407 -5.2167597 -0.9641104 -0.45571864 -3.0547364 2.561594 -0.96588475 3.1759706 1.449232 -1.386884 5.0270467 1.298637 -0.16529329 -2.8564255 -3.5443811 3.9106424 -1.7087294 3.2534707 0.6430733 0.28854275 1.5264078 2.7134907 -0.04384415 -2.5577974 1.3576677 1.9009537 0.952418 1.0868211 -2.8831232 1.0512836 2.7931194 -2.3584301 -0.57440096 -0.5432732 0.1395151 6.4329247 -2.164941 -2.4456296 1.9457418 -2.6343431 0.18053156 5.071726 -4.5551453 -3.2331204 -0.37496138 -0.9700884 -0.25455093 1.6359767 -0.50039214 0.5516432 -2.5164533 0.2897317 -0.54810965 -3.5984395 0.7021986 2.6228426 -1.1986928 4.621019 1.6574395 -2.6036842 -2.1820712 2.1056597 0.083411954 3.4440289 -0.23220593 0.80692315 -0.45998186 3.8916402 2.1072078 -2.2571492 0.18553436 2.896463 2.5440395 -2.7054684 -0.16364774 1.3769575 1.4940482 -2.7213292 1.5734856 -0.27085438 0.13198087 4.1120243 0.8175714 0.98382145 0.18181726 -2.1538396 -2.4544182 2.1379194 -0.23775953 -0.9604538 -1.046005 -0.67755646 -6.926712 2.2641494 2.608816 0.7477706 2.1836987 0.028203778 -0.74277025 4.0344667 3.7343023 -1.8469926 3.8870997 0.105546966 1.9154245 2.3255556 0.9552951 -0.47333044 0.8784934 -1.5129417 -2.5900962 -0.6708142 -4.2852345 -4.758918 -0.3437531 -2.3560548 -1.524622 3.5609484 0.28699365 2.2581842 -1.0151796 1.4540012 6.711687 0.8550862 -0.82780874 -1.0840235 0.2769614 -0.27416596 0.70140254 -0.9517317 -0.8353782 -0.036861904 -2.0258543 -1.6532766 0.67626745 -2.0641675 -1.2562767 3.7955377 -1.31891 -2.751294 0.50215757 -0.4483924 4.0251303 2.421925 -0.48706147 -3.4144819 -0.50839823 1.3683487 -1.2903447 -0.05815789 -3.0094314 0.2772979 -1.5353236 -1.1384941 2.7046852 -3.1458857 -1.5368154 -0.5906284 1.3260591 -0.68197286 3.6252408 1.2467787 -1.3867049 -0.06254783 4.899806 5.5616984 -2.7863224 1.8370978 2.0757427 2.226602 -1.0511278 -4.61837 -3.6175404 -1.8708338 4.949744 4.001614 -3.3675709 3.581987 -0.53568757 4.4271684 0.5222172 2.8998048 -1.1609858 4.405834 -1.9258223 -0.27653334 -2.3595576 0.44591683 1.0714033 2.1539 2.077363	Toluene-4-sulfonic acid is an arenesulfonic acid that is benzenesulfonic acid in which the hydrogen at position 4 is replaced by a methyl group. It is a member of toluenes and an arenesulfonic acid. It is a conjugate acid of a toluene-4-sulfonate.
129626769	5.6597013 9.173347 4.068046 -10.294369 6.9017844 -9.730553 -4.294734 9.627574 -7.0404396 5.6077566 12.497045 -12.947262 2.7572384 -1.1747724 -2.153418 -8.450018 -2.8840725 8.5641575 -18.93403 0.40517038 -9.229646 -8.357686 -0.46769744 -17.83288 -7.5315857 11.680876 -1.0844253 15.576486 -10.297716 -12.03993 0.51118714 -9.186434 -3.3208625 9.039519 12.436513 10.088489 -7.2103453 25.309357 -2.2607732 10.875451 -6.480577 -11.835928 -3.4110084 -6.9755993 -18.583067 0.7750942 -0.18444613 3.536461 -0.6803591 7.328122 14.826228 3.3717628 10.964586 6.5963736 11.344836 -12.700482 2.8166602 -3.4470024 -2.9092793 -6.8430123 -2.065092 -17.792295 4.2294936 19.871347 7.986759 2.9802136 0.7507516 -3.929757 8.926837 -3.6889677 -1.2251335 -0.038926452 -10.13551 10.844762 -2.491356 2.3573053 -7.544776 9.626483 2.5471184 5.7174773 -10.068117 -3.044098 -0.9097173 9.687562 2.544944 -0.4763168 8.9968605 7.853003 20.949541 -8.748649 1.4824214 9.716217 10.456471 -2.447757 -2.2257519 0.5853932 8.364574 -1.4036942 11.14245 11.58719 10.129855 8.002673 -6.642756 -1.033433 -18.412493 6.282047 3.546437 -3.4851437 6.685227 18.624416 -9.901844 5.8291326 -15.754505 -2.1900887 6.1517277 5.3743362 -3.134731 5.295156 9.778875 12.819148 20.554003 3.7535572 -13.939567 -0.7952823 6.8093047 -30.17575 16.984816 20.997961 3.8710423 14.118813 18.392792 -11.29299 -8.799267 8.846026 13.045109 -0.3679697 8.698792 5.4680066 24.11165 1.9048917 -11.177429 2.312512 -0.8368442 7.2607236 21.555677 -24.909998 -4.976664 20.774471 -14.561843 2.9006143 7.6991076 1.4344735 -15.590058 3.1828134 -9.249013 8.280963 9.942591 19.678677 26.786947 -2.5595498 -16.795448 6.1639075 -12.365593 -12.950453 14.294522 -1.2360783 11.184899 16.935898 -10.076079 13.252696 12.186228 18.278429 -1.1980109 3.0735354 -4.137849 -2.067754 27.650238 8.963078 -17.62871 -21.317558 2.6627774 3.4196947 -9.309979 -2.2248983 11.955487 7.158129 -5.818282 3.6147974 6.8636394 13.025791 7.348819 24.2437 -2.9881723 -2.116824 -1.3480276 -0.088883504 2.2773812 11.767479 5.796114 3.0619063 -14.24151 -3.156187 5.8869295 6.7680583 5.74024 -8.207431 1.6824958 0.594637 2.1026506 5.040599 -8.602935 -3.1755285 6.254495 -13.4984865 -2.696421 1.2417331 -10.042038 0.20108956 18.392714 -4.311931 -5.9410133 9.673017 -10.064366 6.8855805 -28.80507 0.25298893 -9.163874 0.55617946 -8.125639 9.785115 4.172727 6.6948686 -9.46305 -10.914085 4.088557 2.0697503 20.917053 -0.81038254 -9.3008795 1.0476514 -0.49595287 -2.414051 6.5867577 -6.359089 7.2070355 3.6427953 3.6434376 -2.467837 -4.2718744 10.965198 7.6713305 1.6245061 -0.075645775 0.75473136 2.440411 -2.9477806 8.74288 -12.8316145 -10.046994 -7.837511 5.534827 -9.64666 -0.28205097 -9.747375 14.711393 -0.8209168 0.26793468 -10.396226 12.125833 -6.17467 -8.842502 -4.273225 7.039867 3.36919 6.035431 19.222805 -6.2496448 -10.906734 11.241062 -6.3737917 -4.834629 -4.388326 -7.705872 -2.9411378 14.193236 5.7444854 5.797737 -4.7784786 8.866143 5.85918 16.483454 5.9130836 11.3912945 -3.4864473 9.53265 -13.894463 3.1749904 3.2494066 7.7277894 10.606333	1-octadecanoyl-2-nonanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 27:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and nonanoyl respectively. It derives from an octadecanoic acid and a nonanoic acid.
5360350	0.4200605 0.48919404 -0.046384126 -0.08995254 0.095782846 1.176073 -0.09563899 -0.2568995 -0.6322157 0.057243545 1.1294528 -0.6034596 -0.62306476 0.88664913 0.79915476 -0.6257287 -0.026090948 -0.03933657 -0.7612039 0.53988653 -0.24978314 0.37272102 -0.055724964 0.62916553 0.25806436 0.31358564 -1.1077049 -0.26800975 0.39590406 -0.975986 0.19968343 -0.7018392 0.25371107 0.014198959 0.48988044 -1.1802106 0.12239213 0.6645057 0.5855577 -0.25545606 -0.70941967 -0.12573947 -0.61413276 -0.40547696 0.102416545 0.51890993 0.72623944 -0.7315221 -0.088798806 -0.14677924 0.29247072 -0.25925693 0.18981922 -0.24073292 0.5371363 0.40613276 -0.72432274 -0.2567995 -0.55347246 0.16678134 0.25194728 -0.05376952 0.1289824 0.17141339 0.074285865 0.5760449 -0.23026851 0.099267475 -0.42028654 0.33881083 -0.4106028 -0.024454117 -0.3162228 -0.13617817 0.12743634 0.10105005 -0.15790512 0.4755749 0.35510162 0.17559466 -0.011973888 -0.18872985 -0.5796217 0.4692278 -0.16425209 -0.5266987 0.15817861 -0.24036092 0.6657468 0.41017935 0.24795668 -1.1928134 -0.14377014 -0.24792421 -0.15664099 0.46657977 0.564465 0.07910234 0.24685752 -0.17909518 0.7190293 -0.467638 -0.20461532 0.13332543 -0.08569111 -0.31704423 0.5090395 0.054093614 0.5359502 -0.09135419 -0.42886424 0.65369684 0.26631412 0.42106724 0.6173773 0.59045666 0.09306169 -0.9229742 -0.3423641 0.103685126 0.1983501 -0.4249009 -0.270177 0.38385558 -0.17198165 -0.45304364 0.26672184 0.508859 0.27819157 0.2988024 -0.22072409 -0.3937327 -0.20793647 -0.05697967 -0.17842394 -0.018157445 0.7532426 -0.49107254 -0.13086323 -0.6045071 -0.37463033 0.46163854 0.35268927 -0.41063735 0.3945807 0.6498339 0.04378411 0.26519775 -0.10610771 -0.00298947 0.30445844 -0.23962295 -0.8759542 -0.23677637 -1.1160537 0.49117 0.15987463 0.18425174 -0.33704743 -0.08800875 0.99817055 0.051781725 -0.1978942 0.09578374 0.53158855 -0.31809723 0.50763226 0.34634683 0.09187874 0.6242392 0.48410594 0.23687392 -0.08684085 0.604159 0.2505863 0.5710313 0.23741627 -0.3423541 0.02896192 -0.43418592 -0.24941236 -0.034271825 0.05393303 -0.8934753 -0.09061153 -0.09253906 -1.0894802 0.78110963 0.43115994 0.1641099 0.7661526 1.1528571 -0.38238633 0.11733908 -0.3082429 -0.5884273 0.4781573 0.16703689 0.05977907 0.28370494 0.23682845 -0.6392796 0.46107578 0.3798989 0.22582123 -0.31427774 -0.21682525 0.18654363 0.25144204 0.9293354 -0.6033625 0.40906453 0.42527014 0.12489706 0.3142399 0.22396408 -0.15722452 0.9580618 0.22684813 0.5852445 0.40963072 -1.2180727 0.3441651 -0.76178557 -0.44085243 -0.2382723 0.120453276 -0.9212018 0.40235218 0.22195382 0.9876671 0.83736515 0.21152368 0.52035564 0.12070045 0.055050038 -0.07918693 0.7859683 -0.068923086 0.17253082 0.7594516 -1.2825283 -0.6840003 0.17862761 -0.5318091 -0.19945918 0.40759343 0.16167708 -0.77692145 -0.40079853 -0.3825184 0.7858549 1.0914662 1.1057225 0.58272976 0.68115103 -0.0817114 -0.07609529 -0.01161328 -0.7546711 0.24179 0.54209584 0.077710226 0.017805241 0.32040384 -0.2098822 -1.0760207 -0.46010914 0.26737782 0.5318249 0.037005544 -0.31527603 0.24756752 0.73417866 0.39424956 -0.9035245 0.32849717 0.22944893 -0.120633155 -0.34773296 0.18336819 -0.8198598 -0.63957506 0.61494684 0.8562334 -0.13041466 0.28672853 -0.36000293 -0.49342203 0.19908491 0.15803613 -0.4231551 0.37346524 -1.1446396 0.45144972 -0.29559892 -0.62834156 -0.14335273 0.068631165 -0.5756861	Barium chloride is the inorganic dichloride salt of barium. It has a role as a potassium channel blocker. It is an inorganic chloride and a barium salt.
9811513	-10.490161 9.992083 -11.803331 -5.964484 -7.5151863 -16.87412 -4.046216 2.3872964 -3.5739846 3.9684365 1.6651657 -20.929626 -1.8134375 5.736633 -5.282196 -5.777714 2.0097063 -1.2561187 -24.738356 5.967456 -17.150581 -15.006205 -6.868406 -12.644858 -8.296336 2.633773 5.100177 16.079584 -8.501254 -15.212678 1.1910661 -11.832857 -0.13822058 15.801667 13.698936 10.089934 -7.8997254 1.8767732 -7.8904476 10.650216 -0.16973151 2.1369102 -5.790915 -7.4808865 -19.71647 -12.274206 5.2545323 7.832648 2.6107726 15.97141 12.745575 1.8641442 6.954571 11.16135 3.6612096 -1.812929 5.069461 -2.106317 -5.1916647 -5.885752 -3.1796744 -3.5430298 7.571793 11.600156 -12.333085 4.5003777 19.120138 17.802263 -0.1333965 -0.3840664 -1.686787 14.366363 -20.84949 -6.8496017 -1.0214711 -9.8000765 -17.738125 13.570557 11.895103 22.387661 -7.733267 -9.40189 -2.0545347 18.032534 6.964598 -5.832219 6.151367 0.51378286 21.66366 -10.5625105 -6.519206 -4.1598153 -1.5506899 7.5271926 -9.431156 13.085459 2.256919 4.833021 -9.286463 0.23646086 -0.10482934 -6.6426964 -17.595705 -4.346143 16.614477 -4.1379347 -3.125813 -5.6384816 -4.5328746 18.391813 -13.89075 -15.951594 -19.193913 -2.458958 12.435926 -4.957922 9.173185 6.9202886 7.561578 16.83829 6.5182967 -1.5004863 -16.52396 -3.38653 15.978128 -23.44632 30.58455 16.515385 -0.15214576 13.522384 26.425953 -7.5095415 -19.803946 16.065575 23.223703 -1.2917296 2.4701965 0.76524675 21.758032 14.381559 -6.0172944 -11.391094 -5.6501923 16.493523 24.05533 -14.940526 -5.381524 13.577011 -17.126057 -5.985758 6.8152037 -5.045742 -33.234245 8.377931 -0.082662985 -10.08211 20.321445 5.8176703 13.341434 -18.916334 -15.004927 5.4764476 -19.290709 -11.91829 8.187152 -11.624777 28.398445 15.007925 -14.116826 -11.717013 -8.407523 17.260202 11.610376 -1.4382882 -4.5096927 -15.470256 15.185533 23.647976 -17.105675 -12.078794 6.4050384 -1.7391485 -11.595792 -2.015334 12.072332 -5.1161113 -7.468282 14.151247 11.806226 7.1819615 16.784618 14.287823 6.6211433 -8.251172 -5.845515 1.4419191 9.797218 6.8150406 1.9601421 0.46155697 -5.672038 -16.661161 7.2582226 20.748371 -1.1398098 2.5073097 8.699761 -5.4560966 7.80633 5.055194 10.955257 2.370751 4.8705955 -1.3566741 7.9815927 9.775474 -5.8731246 1.789292 -3.132028 -1.3654449 5.2516108 -14.0283785 -10.690577 1.6216176 -24.918833 -5.0316076 1.6487011 -2.7719216 -12.539962 1.6530783 3.0315382 10.992716 -4.8816776 -5.733925 3.9687262 -0.80317134 9.270587 -2.4918277 1.0199835 -3.9118025 -0.23264968 -4.9215307 -4.4884863 -1.2637682 5.016355 -8.851496 3.4817064 -2.4856966 -7.4088807 -0.73797274 23.085882 9.990685 -7.180674 9.671536 -9.857411 5.8077602 15.950966 -9.98315 0.93661034 -2.950813 -1.5473839 -14.410994 -16.76703 3.6298592 -6.69012 4.2048073 4.5546713 8.078618 13.338806 1.2614608 2.3689857 -11.387935 -2.1184616 12.584406 17.23257 -7.374352 5.869944 6.9512086 -3.2857618 -10.313023 -26.466625 -4.667148 -7.6701045 14.769635 19.368942 -7.8167877 -5.2830105 5.0964055 19.909023 -1.0186805 11.516381 -7.4450345 21.552656 -11.75355 -3.553219 -19.374197 5.772605 -3.1115155 -0.9187677 11.130171	YM-47142 is a 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has a role as a metabolite, an antimicrobial agent and an EC 3.4.21.37 (leukocyte elastase) inhibitor. It is a cyclodepsipeptide and a macrocycle.
11966197	6.614252 21.045368 4.965194 -8.62536 8.099842 -26.337317 -3.0363193 17.804916 3.6760147 14.168404 16.493929 -17.44075 -0.42324242 6.341029 4.6633067 -9.639689 7.191635 1.3745521 -36.16461 13.90402 -21.298965 -20.163683 -18.69564 -21.798056 -16.359375 10.361055 4.7446537 20.69371 -9.506926 -16.437906 -0.116676815 -2.5507784 3.7666614 17.998405 20.605856 10.364195 1.7673961 25.263226 -0.28428382 7.174509 -13.877771 -2.382717 -4.9367123 -8.674445 -23.437895 -0.0567279 6.128388 1.3909237 -2.554003 12.922788 22.792887 1.1842529 14.15993 13.819111 20.077251 -7.7758055 3.4490778 -1.8238088 -7.3968873 -13.939008 3.434672 -16.687021 11.901207 21.456347 -2.996974 -0.7605804 5.1146603 1.5588545 7.0575967 3.7025282 0.8976251 7.0481396 -22.845297 11.866229 -1.2755976 2.5884314 -18.863264 11.37105 6.082444 7.0865097 -11.139989 -11.104745 -0.9132121 12.262558 3.3568537 -3.001588 13.133356 7.898751 20.66649 -12.927696 -3.4164264 1.7015504 10.058972 4.250012 -5.7886534 -1.1244111 15.550039 -3.5113156 8.101476 5.99979 12.330987 10.595688 -14.151324 -2.498534 -5.2260365 -0.3770703 2.1092434 -0.037148565 8.929266 26.053947 -19.334972 -1.6439195 -15.889558 -3.0630596 14.17215 -3.0503397 -2.7332325 4.096999 14.971506 17.497787 21.824484 0.22974288 -28.20598 -1.6379342 12.494352 -27.312065 31.650568 19.01082 -3.2167222 23.351 18.037666 -2.1992264 -20.021461 22.00309 30.084288 -0.40839344 9.690896 1.8021927 33.28168 16.756594 -4.209785 -4.7230167 4.112882 19.04588 31.738056 -29.235071 -9.434384 30.399687 -26.794962 5.2773457 17.787838 0.6240804 -26.135803 5.135797 -10.48168 7.8000917 22.895243 24.844942 30.454987 -12.863024 -19.09825 2.016673 -24.773308 -13.049811 11.688155 -10.9760475 32.746166 16.011288 -18.09842 1.03835 8.546376 15.634146 12.521476 -5.6439185 0.39504036 -6.3393607 30.75548 11.950783 -7.834449 -9.88928 2.9442585 -2.4714851 -9.471821 -1.0473641 19.244669 4.0774326 -3.7103562 -4.0304227 4.4677734 2.2773378 17.131615 16.913261 2.6877332 -5.2511997 -5.785889 8.068225 3.626907 0.13245463 -0.40843552 -1.8096638 -12.235451 -11.2957115 13.967794 17.449907 3.2830055 -0.5177579 2.8817794 -2.97027 11.535983 13.907889 2.5767896 3.952343 3.2799907 -0.9817651 2.043747 11.951733 -9.769481 6.6068068 16.300074 -2.9207664 -5.200675 -4.589916 -11.042613 10.8361845 -24.333158 -8.412619 -8.110953 2.6482558 -1.8376933 0.83269584 0.089531615 13.103888 -10.395827 -7.756503 -0.75775033 2.5651956 22.692448 -3.6788082 -6.099916 -4.5151353 5.9300866 -0.84165704 -0.50420225 -5.6905355 13.208145 -1.5873499 2.7823858 -9.967515 -5.80684 1.6380708 17.438995 7.7865043 3.9250562 1.2444974 -2.3195686 6.824597 7.3700805 -23.343897 -8.325761 -5.5010514 -2.4754448 -13.02103 -4.746765 -4.624524 8.913158 -3.7935195 8.888067 -0.6191522 11.933726 -8.408824 -2.6895661 4.2631173 14.527626 -0.3838763 21.705746 10.400598 -6.2114644 -15.193374 2.4944456 0.3987034 -1.2274095 -6.316233 -8.640038 -0.8025395 15.459393 -8.261101 1.5986953 -7.154075 12.05553 -3.616543 18.568933 -3.5047169 17.241503 -5.853809 4.213831 -21.041912 1.1411941 7.917482 8.888657 10.398851	3-oxotetradecanoyl-CoA is a 3-oxo-fatty acyl-CoA. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a myristoyl-CoA and a 3-oxotetradecanoic acid. It is a conjugate acid of a 3-oxotetradecanoyl-CoA(4-).
90659785	3.2164814 4.84315 2.5711715 -5.7906375 -7.9983006 -9.303242 0.1392901 4.4363065 0.15170403 7.52403 5.6481 -3.884757 0.8292833 -2.375294 -2.2861702 -4.4222836 6.445505 -0.69252896 -7.3845973 5.112487 -9.537995 -7.876501 -5.749168 -8.852181 -5.9726615 1.8914075 4.697595 10.130074 -4.956131 -8.099689 -4.4631395 -6.3639536 0.62961495 8.200501 5.485074 4.309402 1.5716214 8.409272 -1.4965665 12.138809 -6.541931 0.072143555 4.5562625 -2.1098862 -6.2539673 1.3906486 3.3244557 -0.7168565 -5.9110484 1.8369918 9.861084 0.58619636 4.0038075 4.970551 5.216661 4.781656 3.2876766 0.3386681 -1.548184 -2.0547237 3.8961241 -5.60948 0.47215512 5.895678 -2.8159337 1.3921844 5.273224 1.9270216 3.165971 -0.11379728 1.8934603 4.5108833 -8.472904 -0.41261217 -2.4342809 -3.070074 -4.221179 2.4293468 3.3952026 4.743236 -5.565517 -7.6597357 -2.1280763 4.401936 5.0499043 -4.953417 -0.7881738 7.9068966 7.290903 -2.010178 -1.0647607 2.1448479 -1.9844226 5.2674007 -5.489523 3.796275 2.9741168 -2.1773179 -3.212828 1.499837 4.3794413 -2.0396137 -4.304485 -2.447488 -3.3685408 -1.5762675 -3.1835685 -3.3432112 -0.86882436 9.829736 -4.728044 -1.4003251 -5.3614326 -0.2036757 5.909614 0.5482975 0.33842048 0.08813308 3.093354 4.548257 4.434036 -1.8924721 -6.33553 -3.9662392 1.6459581 -8.573444 9.138437 8.552469 0.2064304 8.433809 6.9335938 -1.9235079 -10.610932 5.370799 8.89438 3.628253 3.3213305 2.3945987 15.147723 3.2930477 -3.4615006 -1.3351024 -0.54367363 7.7533617 8.041541 -11.850497 -4.2428503 8.40313 -1.6451246 1.0798576 0.79787654 -2.152314 -6.497465 0.35521486 -1.1104839 2.736341 7.977294 5.1051307 7.984269 -1.8128465 -10.517394 1.4658282 -6.9318852 -6.5600567 -1.6724304 -8.966308 13.120526 6.1376204 -9.323476 1.791113 1.0317432 5.255608 3.9518414 2.639985 1.3256804 -3.7293448 8.925714 10.245328 -4.368614 -4.7806273 5.9404516 -1.3130661 -7.705749 3.1174414 3.0669441 -0.15719363 -5.7747173 6.0717654 1.1092352 4.499847 10.15584 8.62062 4.953146 -1.5032768 -3.2460582 3.7491195 8.7221155 1.8632948 0.7922069 -0.60705763 -8.108442 -3.2217832 5.03599 10.097925 -1.5605763 -1.359537 6.3318276 1.1508191 4.307558 6.89062 1.5203947 -1.1480563 0.6413958 -2.3477287 5.9848266 0.7189554 -7.7432685 -3.665638 4.611274 4.7241354 3.3989124 1.0874989 -7.0659256 4.4189286 -11.240834 -3.9523773 0.07993466 4.635843 -3.4450843 -0.02827093 3.2211273 4.549577 -4.1365914 -3.1946318 2.213992 2.8419006 7.21003 -2.0954964 -2.5490856 -2.392692 4.5500216 -0.1311433 -4.5677 -1.1483012 2.0964282 -4.898553 1.8756304 3.5094745 -5.4270205 -1.0475708 10.789854 4.934759 0.27991015 2.7060578 -4.6557817 1.4654949 6.303889 -5.083384 1.8706332 -1.741218 1.0230293 -4.619868 -1.661216 -2.0727975 -0.9623748 -1.3964655 1.8689722 0.15308991 6.687716 -4.2629523 -1.1331096 2.024607 6.437441 10.827513 8.978613 -0.914953 -1.0545177 -3.0659766 -6.756734 -3.5262218 -8.802056 -1.0316539 -6.3469906 -2.4148452 6.419573 -4.3249846 -1.2028991 -1.7879995 5.1515374 1.6908338 13.471182 -1.3721461 10.242484 -4.258592 -0.9311261 -10.805399 0.5854125 1.7158569 9.551013 4.893782	Vibrioferrin(3-) is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of vibrioferrin. The major species at pH 7.3. It has a role as a marine metabolite and a siderophore. It is a conjugate base of a vibrioferrin.
91825663	2.088198 2.8730419 1.2078583 -4.947036 0.86590517 -4.207635 -1.4998837 3.9720688 -4.045812 2.4686232 3.4235764 -6.4250627 -0.16556041 -2.4671154 -1.8888043 -3.2179773 -1.7148621 2.2686865 -5.7957697 0.30294093 -5.3584394 -3.997467 -0.057337657 -8.805821 -1.5557213 4.4739423 1.3110505 5.3181105 -3.5297673 -4.4224305 -0.08780083 -4.5427046 -1.3128194 4.475909 4.223722 3.9807305 -2.9004388 8.978122 -1.9463599 6.2172356 -2.6180103 -5.252581 -0.085040614 -0.81239 -6.60363 0.47611663 -1.6653327 1.8160255 -0.38573626 4.7028117 4.9747562 2.7563434 3.8646023 3.920338 3.1045623 -3.983964 2.6983848 -1.057865 -0.031087577 -2.0746744 -0.43238056 -7.486264 1.8579878 7.6151376 3.7804189 0.4778042 0.5170383 -1.5147921 1.9097592 -1.182129 0.4359572 -0.4767397 -3.8541043 3.2344987 -2.619737 0.38062155 -0.53396875 3.1342542 0.66849434 1.2328898 -4.9657426 -2.3273406 0.17798686 4.1260114 1.9412477 -1.7465706 2.2584054 2.958037 6.8891363 -2.3947778 0.98590887 4.4549675 2.0354044 -0.53155726 0.06963429 0.5691228 0.40610942 -0.41921553 2.6814003 3.8393888 3.887729 2.4915352 -3.6209924 -1.8845187 -5.4727535 2.9252162 -0.10275742 1.4135404 1.4167404 5.786624 -3.6400526 2.5712898 -5.7726564 -0.80264044 1.4385873 -0.9601612 -0.0012103915 2.632869 4.1065927 5.426029 7.5301504 1.9732734 -4.9315624 -1.186861 1.1694254 -7.6747704 4.667554 7.3443403 -0.046936035 2.8849757 7.8068814 -4.1127567 -3.5207005 2.8354924 4.0918765 -1.9208286 2.4013376 1.5199931 9.814919 -1.1143938 -4.692257 0.13488357 -0.52193856 4.1552234 7.4770236 -9.374051 -2.178078 6.2058043 -3.8590395 1.6302842 1.5730435 -0.027073372 -5.4222856 1.5466042 -2.8512394 1.9632356 4.944628 6.3843894 8.468415 -0.011580445 -6.9406414 1.736093 -3.1485357 -5.4657164 4.589463 -1.0138187 4.5632696 5.070588 -3.329641 4.8015103 1.995628 6.295118 -0.22414449 0.9154444 -1.4819227 -0.30032974 8.516036 4.1938815 -6.8285 -9.714599 1.8810707 0.74552107 -3.7528691 1.3184016 4.6172013 2.365344 -2.5628028 1.3262129 4.137929 6.490854 2.6218696 9.047134 -2.3507187 0.20210952 -1.5838284 1.3317704 1.2048767 4.270695 2.8078814 0.14352275 -4.80934 -0.8504947 2.3312185 3.3303475 1.0954847 -4.8040223 0.91958594 0.329937 1.0827035 1.7393932 -2.1206138 -0.7809496 2.8722024 -5.054881 0.32445544 -1.1854721 -5.3602195 -2.2511022 4.827413 -2.472591 -2.0628233 3.7570202 -2.812132 3.715048 -12.235388 0.7737396 -2.7872586 0.9803303 -4.9227204 4.3241224 -0.057210725 1.7276967 -3.6571763 -3.385721 2.0989692 -0.06800631 7.532494 -0.32567713 -2.7214494 0.53665364 0.4026052 -1.5252343 2.1061933 -2.0372493 4.1181283 1.5982395 0.9791022 -0.76036954 -3.3772612 3.5815587 5.0077744 0.3711434 -1.274354 2.3066947 -0.09735577 -1.7748952 4.902275 -4.4030466 -3.761754 -2.4200227 1.9425502 -4.1410313 0.2873145 -3.0450463 3.3789053 1.3563511 0.3833898 -4.360885 5.6626053 -2.1720233 -2.6449554 -2.3001437 1.6515911 2.5897079 1.7984592 5.667354 -1.6478852 -2.9563546 3.2955832 -2.9127092 -4.1303906 -0.63906825 -1.6431097 -1.6090279 6.174891 1.9988636 1.3984432 -0.63757133 3.6301417 2.0726388 6.6263266 2.1117625 4.540785 -1.815636 1.0341448 -7.0062346 2.456241 0.04235466 3.5223577 3.923001	(R)-3-hydroxytetradecanoate is a (3R)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (3R)-3-hydroxytetradecanoic acid. The major species at pH 7.3. It is a (3R)-3-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (R)-3-hydroxytetradecanoic acid. It is an enantiomer of a (S)-3-hydroxytetradecanoate.
5960	-0.6550974 1.9065245 -1.5498807 -1.713985 -0.6140151 -3.917749 0.48730817 1.7257906 -1.1909876 0.29963008 0.5253157 -3.8138034 -0.22825956 -0.81905246 -1.1727855 -1.13266 -0.14552903 -0.5145574 -4.685953 2.658219 -2.262565 -3.246429 -0.61013305 -2.793167 -0.77687436 0.49247417 0.44796818 0.9542328 -1.4833004 -3.057243 -0.31072342 -1.0124519 1.248457 2.8705578 1.229137 2.3863242 -1.0826218 2.669105 0.8553462 3.4930995 -1.9862627 1.3500239 -0.6269529 -0.27250278 -3.620656 0.76752067 -0.31670767 0.92764425 -1.3271626 2.164898 1.7148957 1.251821 -0.051171347 1.7508838 1.2042358 0.44521135 0.40187016 0.22509639 0.21697369 -1.6768968 0.021870315 -2.5739124 2.7185764 3.117648 -3.0063894 1.8770022 1.981149 1.4977064 0.01576245 0.9094627 1.5510887 2.1375146 -2.4604175 -0.09894472 -1.3826294 -0.9955977 -1.4442796 0.67486274 0.16587669 2.4865236 -2.6494677 -2.2306578 -0.71077704 2.27743 1.8381205 -2.3650613 -1.1016867 1.9033781 1.5490782 0.08769584 -0.8124726 0.2289437 -0.433151 2.304875 -0.44900697 1.0254035 0.3352996 -1.2342345 -1.6157677 -0.32395598 1.4710228 0.14067006 -1.6550499 -2.070548 -0.9542293 -0.9574242 -1.4037429 0.56485003 -0.91094273 0.55123645 -0.91283214 -0.99286157 -2.3618577 -0.2553506 -0.046746567 -0.87964016 1.7086546 2.1201081 0.903774 2.169636 0.013670128 0.21223132 -2.7493818 -1.1259547 0.08561768 -0.9573339 3.09756 3.269688 -1.337522 -0.5731215 2.774755 0.7631184 -1.975546 1.4377301 2.8225076 -0.24468578 -0.8246599 0.43871307 5.8445454 -0.14415365 -0.68859935 0.049774796 -0.06400116 2.0643225 4.4454007 -4.032685 -2.080256 2.4560647 -1.2654083 1.0504624 1.1850493 -0.8966685 -3.0315716 0.7300288 0.1605252 1.6504545 3.9641452 2.2234018 2.4413586 -0.6508882 -3.3717122 0.2689606 -0.5660463 -1.7682707 -0.07205999 -3.1888876 5.3199844 1.6899946 -1.1993546 0.17642486 -0.192476 1.5618362 2.1904318 0.42919797 -0.30289316 0.039815187 5.454785 2.4460673 -2.5069733 -3.3110178 1.9125763 -2.1097791 -3.5220592 0.30150902 2.8203053 1.944512 -2.078682 -0.5078822 1.9779761 1.4258795 3.7852669 2.7330885 1.7540692 -1.8159077 -1.2154086 1.1451528 1.7380356 1.2053692 1.0615261 -1.6341362 -3.4684567 -0.4643595 0.4802508 1.5592608 -0.30546457 -0.5246431 1.944143 0.20860058 2.2534468 1.7077845 1.1195694 0.9298042 0.08905734 -0.25310373 2.3962297 -0.11058343 -2.6210494 -0.938521 2.7825277 -0.058891132 -1.247699 2.1146479 -2.1866362 2.7150054 -4.290355 0.30353236 -2.2500546 1.7996328 -2.5637608 1.739865 0.57204413 2.2747002 -2.3216658 -1.234684 0.4379852 0.8397484 1.8146061 -0.0730471 -1.3644217 -1.1575013 0.39050046 0.22659346 -0.41365874 0.4908562 0.6213012 -2.4444623 -0.6514975 -0.6050539 -2.0986545 -0.37622347 3.1950855 1.1771622 -1.811127 1.1678073 -1.1395658 0.34674633 2.9398131 -2.3767028 0.5212939 0.09193671 -0.047076166 -3.102227 0.11877166 -0.50353605 0.36156058 0.5088126 2.5191507 -0.101380125 1.7600173 -1.5924872 -1.5044245 0.6832046 2.0252664 2.212649 2.172635 0.27033767 -1.3437374 -1.0582082 -1.3255342 -1.3518095 -2.8174314 -0.3089941 1.324084 0.14605393 2.1889453 -1.4177151 0.99986833 0.44489282 1.7003217 -0.82321864 4.350986 -2.0914915 2.1535676 -1.9494395 -1.0134653 -3.3340836 0.19851641 -0.101082765 2.7357535 1.9015267	L-aspartic acid is the L-enantiomer of aspartic acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is an aspartate family amino acid, a proteinogenic amino acid, an aspartic acid and a L-alpha-amino acid. It is a conjugate acid of a L-aspartate(1-). It is an enantiomer of a D-aspartic acid.
71581238	10.03237 26.830492 6.6115804 -14.4124 7.4866476 -30.270576 -8.080068 19.80539 -5.1984963 20.61041 27.250683 -23.107306 3.8632574 6.6222653 5.953406 -12.489215 10.465875 8.754741 -45.65209 14.598654 -21.678488 -20.464586 -17.628315 -31.763863 -20.677734 16.944431 6.0912037 31.47958 -14.352905 -20.626009 0.5209851 -7.4379854 0.5624293 21.302814 32.669533 17.252705 0.16001397 35.5659 -1.4677025 12.44597 -11.542583 -13.324142 -7.0499773 -9.785462 -31.453741 2.364859 5.0430493 3.3861377 -5.366341 16.924234 30.5127 6.9008236 21.495049 19.185974 22.745186 -15.033037 1.7649851 -1.0112753 -6.0492716 -17.874992 3.2358763 -26.222345 10.099244 33.558502 1.8220215 0.12872937 5.612952 1.0476396 11.3829975 -5.7476172 4.1137576 3.654452 -25.875679 15.021326 -2.2406747 6.3402357 -20.506649 19.496029 10.183214 8.924673 -15.815511 -9.907928 2.1278064 22.37636 5.186473 -3.268059 12.606129 7.6524696 31.319384 -21.492666 -0.8097401 5.7062387 18.883617 0.6096698 -7.5643215 -3.2904718 14.593183 -2.794276 10.971849 11.961105 16.701168 13.281403 -19.134684 -3.1005864 -13.489634 5.9297295 2.535 1.5671208 14.700096 33.43657 -23.792526 1.9733603 -26.165373 -7.279371 13.3459835 -1.431865 -9.98031 10.785944 21.70201 27.18193 35.9035 1.743454 -25.90921 -0.49920878 21.069338 -45.854996 39.282978 31.731203 -7.3218365 33.117756 28.153433 -11.172397 -22.992033 23.936697 37.298462 -5.3581123 14.012284 2.1627107 43.41117 19.34869 -8.096998 -4.016262 7.5369143 22.989552 40.03695 -43.86219 -13.676181 40.600174 -35.02502 3.8062835 17.639519 -1.3816559 -34.27466 7.4615636 -14.091304 10.499871 22.805998 33.318005 44.231438 -14.9864645 -28.429142 7.462502 -26.587036 -18.18786 21.20369 -8.416345 33.782196 26.477596 -20.642094 7.272973 9.207608 22.016703 11.198232 -2.9014473 0.032596394 -4.3988705 41.910564 13.672582 -16.505783 -16.122498 2.9625027 0.5080243 -12.872695 -1.485879 26.394398 7.1627703 -6.7070193 -5.884152 9.512719 9.80932 18.163399 27.591726 2.1349664 -6.857623 -3.4374764 13.508911 8.0383005 4.908819 6.0570264 1.218739 -13.69232 -9.584579 16.430262 16.52662 7.274424 -7.323925 3.4472737 -7.3594737 13.491099 10.732571 -2.0153303 6.2044015 10.728872 -11.142095 4.862578 7.640964 -9.510414 0.8361161 22.865341 -7.8204603 -9.304151 4.7680426 -16.65558 13.838386 -41.004463 -3.3313367 -15.90418 0.049046095 -6.7251306 7.5412407 4.001441 14.62926 -12.034673 -12.322607 1.1825911 2.5300314 33.023964 -5.8760467 -13.183936 -8.910914 3.0971851 -3.4109812 1.710995 -8.192173 12.993395 4.509264 1.4180517 -10.4136505 -9.752207 14.625799 25.21801 8.195604 3.0477228 3.4774806 1.6253617 1.5460913 16.064432 -27.726458 -17.462751 -10.902638 1.1423514 -17.547201 -7.8345094 -8.6761465 11.93967 -2.650291 14.511374 -5.853531 20.10774 -10.741368 -8.7264805 1.6761063 13.494211 1.682256 18.7489 23.919643 -7.8762875 -14.574583 11.147522 -5.144931 -7.861639 -1.5271971 -13.019142 -0.1923162 22.573687 -0.06263235 3.0486336 -11.085064 18.499477 4.580393 22.55997 -1.5503922 21.257671 -5.646358 9.027201 -21.803083 5.5137353 8.605993 9.682563 12.197582	(19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA(4-).
56927815	-1.5057955 6.3477807 -3.8100421 -3.315965 3.1907134 -6.4221334 -8.451384 3.6727536 -1.6991622 3.6015189 8.092553 -6.864176 -0.5286891 6.471768 3.8734262 -4.340311 -0.34238303 -0.05923532 -11.46225 3.381386 -6.5968513 -2.454587 -0.73326427 -4.0667987 -1.9716715 -0.29873604 -0.95813715 4.670885 -2.560732 -3.5403526 -1.3836138 0.25456095 2.2656004 7.721616 1.2586372 5.366184 0.8479167 2.9179525 2.4811907 -3.7144825 -1.2294933 0.51211977 -0.12458828 -1.8713503 -4.4306264 -1.9206414 7.767032 -5.0263696 -2.0715191 5.124152 4.730668 2.1324015 5.798096 4.533618 0.21903321 2.5350533 -4.1257463 -1.8535707 -6.524293 -2.3816085 2.717066 0.6260226 1.1434125 0.31510037 -3.9391055 -0.34675804 1.558859 3.426299 -1.9902568 3.5991623 2.434411 -0.19577843 -4.70988 -1.2028613 -3.7200136 0.5780914 -3.9196863 6.066444 8.150926 7.59443 1.835544 -4.8613157 0.60378325 1.3484365 -2.7732317 -0.06727819 -2.400723 1.8925519 6.029522 -2.1276925 -2.4095597 -6.107845 -2.5127354 1.5087386 0.28595132 2.749191 2.6342964 -1.4990488 -4.5647063 3.356622 -2.8328059 -2.3930545 -6.507273 0.3657448 2.3085158 -0.71528155 -0.10433619 -2.186358 1.671012 2.928811 -9.160872 -2.54314 -3.0539227 -5.5162454 7.0006127 -2.2209773 4.3214045 2.8678746 -0.06633685 8.628761 5.619231 -4.275707 -7.4848795 -4.31585 8.538932 -2.0724301 9.913255 1.9860088 -1.0053177 3.682377 4.4882655 -0.96735805 -6.6862593 3.5541534 6.595915 1.52929 0.6238271 -4.9369817 3.8486252 4.8788476 -2.4117596 -3.5676267 -0.6449382 3.3283076 7.299294 -3.0638058 -5.3955793 5.3845215 -7.3751307 -0.7190312 8.933406 -4.1700954 -7.5158987 -0.7912546 -1.6230245 -1.0668702 4.768261 -0.65412015 -0.29108796 -5.4626803 1.7909061 -2.383556 -7.9980497 -0.18459865 4.6104484 -5.0249195 8.579202 2.757876 -2.316042 -2.680604 1.0904995 -3.7740548 7.1158485 -3.1320267 3.7562985 -2.22476 4.3513417 -0.004418656 -1.3302625 0.3579071 3.6410694 1.8341084 -1.2801095 -1.6664529 4.853432 2.0918875 -3.6944091 3.8821547 0.82214725 -1.3498749 9.548179 -0.09947236 -1.2378833 -0.74061555 -4.4199514 -3.2313697 0.34586644 -2.6812642 -0.5014912 -3.3959355 2.1151586 -10.833539 3.9399436 4.4986644 0.612674 4.0243926 -0.93025315 -1.3284663 8.307049 3.1665437 -4.7098722 8.945516 3.5488596 6.6546245 4.824742 3.7399735 0.37287298 2.6838403 -4.7050967 -1.14574 1.632471 -13.564307 -7.115698 -0.5001581 -4.894135 -1.9090712 6.779627 -6.9037943 4.7453756 -2.3204122 -1.220781 8.968079 1.4188602 -2.7094076 -1.178789 2.6972964 2.1712558 0.107367635 2.5821424 0.7179326 1.8439449 -6.46195 -2.8502607 0.4009025 -2.3837569 -0.12632966 6.562839 -0.8225391 -1.9582735 0.92940897 1.1578178 4.78409 6.508054 0.69012296 -6.078222 -0.16189149 3.218164 -3.3548064 2.1945055 -6.007866 0.117257714 -2.1703634 -3.4463694 6.5640173 -4.8062773 -1.17889 -2.6941297 4.25371 1.0813168 5.815318 1.5782317 -0.02259443 2.8003883 7.572117 11.508307 -6.0920954 5.475443 1.9074144 2.1659713 -0.6931129 -5.1553345 -6.4939175 -1.0084698 6.8833017 5.549663 -3.0009925 5.1269984 -1.8709284 3.3279798 -4.3073735 3.725346 -1.3189242 4.732839 -3.6080446 1.168089 -3.143387 0.5247867 4.3609147 -0.18801543 0.741238	2-amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine is the arenesulfonate formed from 2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine by loss of a proton from the 3-sulfoanilino moiety. It is an arenesulfonate oxoanion and a diamino-1,3,5-triazine. It is a conjugate base of a 2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine.
45039657	4.966865 10.530017 4.934331 -13.207613 0.20846456 -9.141022 -7.874521 7.8030486 -11.216555 8.75039 14.196257 -12.106937 5.0883274 -3.9986305 -1.6511527 -7.0987916 2.821104 11.8902 -18.11837 -0.07074696 -6.0052495 -3.7619298 1.8498743 -20.8144 -5.763646 11.021466 1.458961 17.952791 -10.374537 -10.68182 1.7930784 -10.025814 -4.4909997 9.299992 17.079674 11.046522 -6.6728344 22.49782 -2.2554007 11.62034 -1.6451615 -15.962491 -2.3481023 -5.9025702 -17.43378 1.7372463 -3.546971 6.8439493 -3.3324122 11.3055935 13.842442 8.09566 11.824312 9.797778 7.228321 -12.889478 1.0593833 -1.2146099 0.19928515 -6.5682154 -2.3977284 -18.549686 0.3624838 22.950787 8.778298 2.2114599 1.2181127 -2.4714012 9.3683195 -7.3157153 1.7275264 -2.1292367 -9.102192 8.702364 -4.2555003 2.5376647 -4.4733686 13.470294 5.2011046 3.6983807 -11.259543 -1.1153439 1.6969464 14.701676 4.239197 -0.22352727 4.201242 5.1454334 22.384323 -13.594374 5.1681104 9.220561 12.427294 -2.872268 -0.5332351 -2.3618157 3.0441306 0.2769682 9.086752 10.522217 9.23049 6.1821733 -9.752917 -2.0990644 -16.458801 9.324066 2.0382802 1.1448376 7.1463556 15.555673 -8.1187725 7.0178413 -17.251175 -5.133641 0.3592837 1.4030584 -7.921704 9.31609 11.628914 16.440502 22.464989 4.5257745 -4.780177 -0.8014445 10.51455 -30.468496 14.725156 22.421421 -0.92992973 15.376037 20.169136 -12.812743 -7.7902517 7.8823524 14.83224 -5.374743 6.563397 4.6424484 24.01667 3.8116236 -11.410632 1.5906997 1.6445526 8.116578 19.08248 -28.893202 -8.222339 19.293999 -16.20707 1.3169097 2.8930514 -0.5578954 -15.141638 4.931562 -7.4713755 5.8159733 8.222659 18.518068 28.423151 -4.0123067 -20.860954 6.0244503 -8.024942 -12.742596 14.555696 1.6106344 9.816081 17.760693 -9.564088 13.795437 7.3470726 15.133422 -2.615129 3.9908268 -4.10625 0.3683614 24.416176 8.727743 -20.033533 -19.048988 1.8348979 3.054169 -8.736513 2.5795858 12.887561 7.4340835 -4.534842 0.788809 9.197228 14.652279 3.2792902 23.90793 -2.3973532 -1.7752515 1.3886229 4.1202545 6.622981 11.6677 9.611852 4.5188956 -9.284646 0.18632264 6.2238345 5.0725102 4.6559362 -11.999891 1.5062525 -1.9063962 1.8071302 0.9736901 -8.930495 0.7558086 10.510564 -17.66528 2.168192 -3.5174756 -7.701399 -6.826729 16.799162 -6.71655 -6.6149583 14.598643 -11.001671 9.961744 -32.791958 6.5151815 -11.134769 0.65390617 -10.9479885 11.516817 5.1776853 4.0955286 -7.454204 -10.533159 3.4449663 1.706161 21.695948 -1.8697196 -11.312379 -3.246583 -3.1233485 -4.0004253 5.6482954 -4.735555 3.997181 7.0097847 1.7084334 -2.6063848 -7.49188 17.993319 13.003124 -1.0915431 -2.7629933 2.0638294 5.646722 -7.5931654 14.150424 -12.096592 -12.778852 -7.8703713 4.924927 -10.786705 -2.4233842 -7.6658196 9.703412 0.9311439 3.737863 -9.416405 14.467436 -6.4445357 -9.445334 -6.3183393 1.8606092 4.9058204 1.1043359 23.628365 -6.1563525 -5.7980866 14.034193 -7.9590783 -10.953031 3.2116575 -6.430876 -2.353898 15.578897 10.659734 3.2995386 -6.917878 12.582583 11.933601 13.667664 4.354744 11.672161 -1.6083965 8.406314 -10.266647 8.791338 -0.013104074 5.2375054 8.086786	1-linoleoyl-2-oleoylglycerol is a 1,2-diglyceride where linoleoyl and oleoyl are the two acyl groups. It derives from a linoleic acid and an oleic acid.
40467697	-1.8208338 4.8828583 -2.8211346 -5.744107 -3.1305127 -8.383877 -4.0333447 3.5573378 -0.4228329 1.5237516 6.664487 -8.958655 1.8189905 7.5203323 3.3693447 -3.2942107 6.3985887 2.6001415 -12.184763 3.328654 -2.4174843 -8.206283 1.1549387 -8.065919 1.3265411 -1.8728476 0.74179804 10.456873 -3.2342436 -6.5522223 -2.0762746 -2.9642515 3.302435 4.5093184 1.4592506 7.3899536 -1.2235425 5.013448 1.7898695 2.671378 -1.3065042 0.8492574 0.098329425 -8.753319 -1.2494793 -1.8685122 6.79285 -2.8390093 -0.04633622 6.071218 8.501875 0.26608652 4.11963 7.9179397 -0.5067337 1.0292927 -4.6074424 -7.4714847 -2.9378524 -1.8044368 -3.3131847 -1.985485 -3.2089891 1.4964803 -4.819643 1.9868222 3.0623102 4.664898 -1.1882463 7.9752254 4.5791078 1.5134355 -3.7134457 -0.69701934 -3.0566635 -5.0651417 -9.500151 9.327697 10.564782 12.055767 -1.7518935 -6.644693 -1.2215772 2.7597842 2.649752 -1.5872971 -1.3645705 -2.2299507 9.045435 -3.6322443 -2.1102307 -2.0457306 -0.008051246 2.6488564 -0.25296456 3.5594115 4.092992 -0.784781 -4.648934 -0.60107577 0.17766264 -8.220183 -9.987085 -4.678847 2.921025 -0.99280655 -0.6999288 -5.456704 1.6596674 2.1151583 -3.452083 -4.283939 -6.5524883 -0.74927795 6.615254 -1.7634596 3.6992393 0.22722381 2.665104 8.149311 6.1564097 -1.885555 -5.2972965 -2.7091205 8.000701 -8.481783 9.125178 6.3045025 -1.0039625 4.313486 8.211412 0.15024015 -11.761515 4.358523 11.903382 5.943252 -1.696174 -2.339889 8.981237 10.76994 -5.2961073 -2.2968886 -7.0191393 5.1419625 10.821331 -10.285897 -4.078923 2.2104225 -7.5959897 1.7629899 8.768716 -3.2964313 -17.37165 3.2809145 -2.016815 0.4277459 8.747693 2.7168853 1.3922255 -8.281234 -6.5548277 1.586461 -3.245242 -5.013797 7.0741777 -6.4781446 12.024035 7.138892 -6.0837364 -2.747281 -0.11419691 3.416127 7.074676 -1.0262607 0.31418788 -2.4934223 8.232437 3.8462336 -3.4957228 0.4198469 7.901549 -3.0777287 -8.824951 -3.4073272 2.573777 -1.7494981 -10.568963 7.850946 -0.17282057 1.0390929 4.58727 3.9987886 3.0832577 -1.2158107 -8.330791 -3.379169 6.5626717 -1.3041108 -0.90957004 -0.49668533 -3.3137944 -10.085127 1.9974976 4.778837 -0.6205867 1.1230569 1.7363632 -2.637634 6.3792353 3.293455 -0.9367491 8.62644 2.4145079 -0.20263973 5.42482 0.29089487 -2.8186898 2.9761684 2.774968 -1.4431664 1.9428103 -2.524855 -6.947296 1.9209614 -10.059469 1.1749579 7.1609383 -2.352936 0.91910785 -5.9933615 6.524425 9.992172 0.44168127 -5.228312 -1.5455232 0.31327108 -0.20885262 -1.7602901 0.40723887 -2.9013689 0.34036544 -5.7259755 -7.182716 -0.5842415 0.89877045 -5.804593 4.9261236 0.8596324 -3.7061036 0.36306226 4.7769837 5.884541 2.6496263 -2.2045903 -3.4419286 -1.8198166 5.1851335 -5.042421 2.6674712 -8.424907 1.1205566 -11.276458 -4.540774 2.871672 -4.131713 1.7042164 1.4103451 2.5649645 1.3101567 1.4929025 2.0168087 -1.561681 4.1137104 14.444641 9.970414 -1.1427388 2.7946332 2.3451056 0.9473729 -2.6312692 -13.714996 -5.3415446 -6.433837 6.284407 6.796651 -5.5296445 5.3735094 -0.6416234 8.733655 -0.256626 4.983811 1.4338608 7.654515 -3.9104059 2.6557124 -7.4764705 5.931674 0.34688392 3.6243684 9.582278	Methyl nogalonate(1-) is a phenolate anion resulting from the removal of a proton from the phenolic hydroxy group at position 5 of methyl nogalonate. The major species at pH 7.3. It is a conjugate base of a methyl nogalonate.
6441476	3.4512908 3.520196 1.7234566 -8.528444 2.17791 -5.4964705 -3.34929 6.856409 -7.4321 4.4357376 7.4765215 -10.184453 2.6846523 -4.133116 -1.7108676 -4.56749 -1.4745625 7.279807 -10.581949 -0.97666526 -5.480338 -3.9756174 1.1412545 -17.12125 -3.083929 9.808592 1.101986 11.344151 -7.3586287 -5.9740653 1.0466073 -5.3623805 -0.59617037 6.9600472 8.765527 7.6608925 -6.004411 16.869987 -2.4736753 8.990284 -2.3082771 -11.240974 -0.85046273 -2.1504362 -11.281574 0.24099419 -3.6123362 3.1728325 -0.9819683 6.9436007 8.185269 4.9429812 6.2421694 6.818355 4.7739606 -9.152537 0.9357772 -0.82993495 1.9641939 -3.864393 -2.112371 -12.456037 0.35228947 15.233979 7.602949 0.7460487 -1.6358529 -0.9244386 4.31043 -4.1550345 0.58240974 -3.3467188 -5.2676864 6.9519815 -2.45358 0.42947865 -1.4076656 7.487294 2.4138389 1.8741012 -8.405499 -2.1378622 0.88770974 9.379756 2.3998537 -0.7818185 1.726995 2.5226357 13.787887 -7.3361893 3.485049 8.073002 7.933124 -1.5259402 0.75902873 -2.3019521 0.9715108 -1.1225352 5.6663003 9.820036 6.571547 5.3680325 -6.0892606 -0.46171838 -10.418546 7.537839 2.2417104 2.292588 5.216414 10.521397 -4.9254956 7.939315 -10.237844 -3.3344595 1.8731681 -1.7559849 -2.3942146 6.103247 7.6370177 12.471189 14.413102 4.447287 -6.584179 -1.0626693 4.967334 -17.67375 7.8793554 12.646878 0.5486932 7.122438 12.965433 -9.961042 -5.0834727 4.632627 7.8056855 -3.3901691 6.4808035 3.0190365 15.763417 -0.52454084 -7.745324 2.2002728 0.79500085 5.476266 12.625111 -18.806355 -7.568122 13.205676 -9.358002 1.0831622 2.9276347 -0.9417929 -7.2452445 3.7598455 -6.1100893 4.6061764 5.958479 11.965861 17.394863 -0.779096 -11.4776125 3.3258295 -5.887969 -8.6072445 9.439937 2.1323593 6.239929 12.805553 -4.967295 8.278976 4.4090676 10.813783 -2.027505 1.6813154 -3.200424 -0.4243337 15.928064 5.0757885 -15.132009 -14.880794 1.7766478 0.97383416 -6.157839 1.0697961 8.897164 5.7905345 -3.5285368 0.049796104 6.058374 10.73616 3.0032396 14.780295 -3.4148748 -0.6599836 -0.29945633 3.026648 2.206074 7.6107383 7.4096303 2.3595212 -8.171032 -0.5421487 3.877738 3.625752 1.5529274 -10.618375 1.7974266 -0.88360524 0.49159795 -0.6322259 -5.797336 -0.2214354 7.718764 -11.951689 1.9503053 -2.662808 -8.287756 -3.2067726 10.084334 -4.912838 -4.2744017 8.183356 -7.3267097 5.675096 -21.428064 3.8935537 -6.7594223 0.15779032 -7.4662385 9.830676 -0.17451935 2.6903222 -6.641159 -4.8080983 -0.12870733 -0.13363317 12.776 -0.04340604 -6.0256886 1.0829662 -2.334383 -4.60057 3.6979747 -2.544954 3.0610905 5.1375794 3.05893 -3.1640656 -5.472974 9.595284 7.3681984 -1.5794724 -2.0256715 3.0702937 1.5092071 -4.182297 7.772671 -9.227127 -8.708099 -6.12284 1.382347 -6.919527 -1.5705241 -5.6344466 5.5231647 0.13276199 2.5977273 -8.931175 8.85482 -3.6706693 -7.0392365 -5.360217 1.5713865 3.761401 -1.5039451 13.623768 -5.521981 -4.5076194 8.664762 -6.0079565 -7.7102823 -0.21280688 -3.623975 -3.3864493 8.843092 5.660856 2.3584597 -0.8563139 7.2277803 8.044925 9.27315 2.4714415 5.5384693 0.39446816 3.942216 -7.672227 7.5614057 -0.76900434 5.4209323 6.541798	2-hexacosenoic acid is a hexacosenoic acid with the double bond at the 2-position. It is a hexacosenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
54758622	2.265256 4.508965 1.6283525 -2.1934223 -2.0722778 -6.023851 -0.563049 2.9927294 0.07467334 2.6868675 4.845186 -3.256699 -0.2442201 -0.29967043 -0.6351638 -2.4970362 0.106423944 -0.27497965 -5.985679 2.3131516 -4.4203997 -5.3962297 -3.7323384 -2.8970323 -4.2640963 0.9490236 1.1110401 3.8924396 -3.0362833 -3.6635942 -1.9416113 -2.0314379 0.12326104 2.558639 3.2050765 3.914105 0.113089815 3.7587202 -1.3747044 3.3033493 -3.1390924 1.1652275 -0.56125283 -2.2835314 -3.0928574 2.1836674 2.2662218 -0.5735993 -2.3640828 0.2736855 5.873176 -0.59220153 2.1861684 2.544011 4.5107203 -0.678974 0.60916865 -0.9522255 -2.6936827 -2.0693681 0.8656368 -2.7576828 1.8390806 3.2565992 -1.0741686 1.9105567 2.8012671 -0.04645291 2.0205214 0.55614257 1.5444852 3.6847227 -4.3255835 0.44191718 -1.2627791 -0.6647686 -4.5973477 0.3044237 0.97682697 2.0776389 -2.3889632 -3.7130263 -1.4693601 0.052605025 0.58538795 -2.2944725 3.0557687 2.8740997 3.9772186 0.6437593 -1.4970275 -0.22478439 0.9725133 1.462108 -2.2462714 3.09137 4.7765374 -1.2258207 0.35722572 -0.2506684 3.71253 1.0694784 -3.1660712 -3.1113563 -3.051316 -2.5803235 -2.140031 -1.1522238 1.7294215 3.4755228 -2.5181613 -3.1002924 -2.7159574 0.849495 3.54489 0.6976576 -0.6446952 -0.27661398 1.8575459 1.7638419 3.2421734 0.044576824 -5.7945514 -0.03406185 0.8262134 -3.9529614 5.65016 5.4875965 0.42042404 2.8909807 3.5669067 1.2583765 -4.7910175 3.5498745 4.627335 0.1461067 2.793025 0.5624294 7.3288503 1.4289844 -0.40895063 -0.590573 -1.9878716 3.3325973 5.315361 -7.1966 -0.042805925 4.679792 -1.2130829 1.1135991 1.4111629 1.0384793 -4.9023414 -1.5888617 1.9493579 1.6521816 4.4168954 4.1852145 3.9454226 -0.79474187 -4.488736 2.191957 -2.6870232 -3.2761765 0.49424094 -3.1707475 4.860625 1.7333088 -5.3537188 0.83239186 1.4742291 4.698687 2.2206945 -0.52925664 -1.6938951 -1.9333408 6.5346375 5.046248 1.3859026 -4.0249844 -0.0713018 0.5548133 -4.0400534 0.06506628 0.6449369 0.13896382 -0.57652044 0.79603106 1.6103764 1.0858301 2.1813858 5.4616957 2.25678 -1.345712 -1.7392628 0.30867034 3.5579584 0.64855295 -2.7672842 -1.0110213 -5.2116137 -1.1130985 2.9515054 4.0837264 1.6120384 0.9455241 0.8464233 2.23521 3.6930356 3.8861165 0.8782048 -1.4370149 -0.44839236 -0.52976286 0.12762044 0.4490018 -1.7762653 0.8417119 5.043171 0.9620045 -1.5994517 1.2190764 -2.436343 2.2622993 -4.2295437 -1.3024148 -0.3092187 1.4026358 -2.8425627 1.0181749 0.4023335 3.3221614 -2.425554 -0.76773536 1.5620915 -0.77860874 2.7946284 -2.7863245 -1.59953 -1.5720297 1.4268005 1.5184312 0.3268181 -1.8530405 3.7276225 -1.202719 -0.9667127 1.2748718 -0.009562448 0.1440543 2.7156916 0.40344447 0.09176442 0.34067744 -0.7860196 -0.11180386 0.3131712 -2.100545 0.36756864 0.1825298 1.4169519 -2.472956 0.6688541 -1.3789674 1.7029302 0.10797386 0.5108191 -0.2877049 1.9195681 -3.543579 0.21546595 1.4130005 2.318907 -0.8745953 5.2298436 2.7304795 -0.27068853 -4.697812 -0.06390062 1.587599 0.13764173 -1.3099103 -2.608682 -0.34595114 3.0018697 -2.5599213 0.7547721 -0.16987523 1.7398707 0.3189956 5.463215 0.11184642 2.7146559 -3.5268722 0.07519765 -3.0476186 -2.362767 2.0882509 3.3337443 3.0471895	3-hydroxy-2,4-dioxopentyl phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-hydroxy-2,4-pentanedione 5-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-hydroxy-2,4-dioxopentyl phosphate.
86289638	1.3914595 12.742949 3.3705025 0.88750243 2.9186738 -22.066515 0.8269104 6.900032 12.619059 3.9880176 5.2373757 -8.590754 -7.8977036 12.282867 3.4560905 -4.9462957 3.4999218 -2.7570803 -24.659027 12.356156 -11.545287 -14.02358 -13.400708 -5.530691 -10.563701 2.2010272 -0.69382435 7.95167 -1.8746245 -8.608199 -0.42026854 -2.1737933 3.692926 9.038892 18.314966 1.7086217 0.053387254 9.234489 -0.45873404 -2.1211689 -10.471269 3.9534037 -1.9916396 -3.3214219 -7.523177 1.6323384 3.7127163 3.7649755 -1.1843934 10.944487 14.508377 -4.239507 9.269602 3.7605844 13.392816 -4.440383 -4.506567 -0.004477948 -9.012724 -3.0939164 3.753151 -5.4623404 2.6629553 5.9346867 -5.0465975 0.9974764 3.531671 4.562501 3.2252138 -6.5923433 2.5669641 6.1011376 -11.113265 4.8183293 -0.57092535 -3.5386212 -17.198242 11.032003 1.0174013 4.399785 -5.766764 -10.770109 -2.0273373 1.9745092 0.07782672 -2.0343096 13.446134 5.9264784 8.478451 -5.28267 -1.3295538 -1.3891065 2.2912521 1.4733827 -6.621612 -1.7411429 10.727668 0.3880345 2.3300984 -2.983844 7.143296 3.3187554 -14.920078 -1.3374808 7.3004103 0.23935625 3.2954526 -1.9283333 3.296839 9.3574915 -10.297668 -0.9935389 0.3230102 -1.3051597 17.832577 -4.7047153 -2.2449913 -1.2615323 12.833128 7.659554 13.728546 -0.09242994 -19.864315 -2.9680696 8.331844 -19.524548 19.658928 10.931919 -5.5084486 12.1974125 4.057589 4.0120726 -13.895018 14.318739 24.093237 4.059903 11.738458 -0.96033776 15.640379 15.175493 -2.1170325 -2.7599359 3.8210258 7.2256703 24.496046 -6.176317 -3.568148 20.344759 -13.5665 1.7568598 12.930668 4.6840057 -18.520985 -1.5324587 -0.3263977 6.578085 18.003733 11.623314 15.962401 -6.494957 -12.785894 2.226714 -15.227165 -3.0129695 6.8347244 -8.763659 27.51759 6.674961 -13.6387005 -1.2496732 8.391685 10.327936 9.651052 -6.5408893 -1.8026075 -2.648097 15.451037 8.407948 5.0294857 1.9368622 -7.4366646 2.7497935 -9.047204 -2.5674303 3.4820175 -6.0491905 2.0741115 -6.4434204 3.1266487 -4.0044065 9.617261 7.779279 2.917462 3.519812 -5.5008025 7.4167156 3.297395 -2.8558667 -3.683697 1.204754 -4.777464 -6.296267 7.125721 13.866952 8.436021 4.1323395 -0.44261423 -2.4327278 5.101163 10.695476 3.1446848 -1.3346705 -6.644426 1.0682205 -5.155335 6.3254695 -0.68813986 4.1504607 7.190545 -5.898808 -4.437335 -8.687083 -2.9838138 5.6111407 -5.8398495 -11.736166 -8.473293 -2.7034972 2.7010307 -1.0146792 -0.19424342 6.2705646 2.4942784 2.9653506 -3.4062347 -2.5631607 12.89801 -1.9365613 -8.534124 -4.871813 1.151339 -5.7736545 -4.8891673 -4.1421075 9.642295 -0.12928085 2.0474982 -4.7390094 -2.0777779 -1.7841586 6.9845257 5.0081334 -0.9374869 4.3549085 5.0121145 10.810068 -0.8054312 -17.122458 -5.981479 2.1688912 -4.9616547 -3.7476385 0.3828731 -0.8256141 2.3927214 -5.3981547 4.591884 3.1626396 6.5436225 -1.2095071 1.6797282 3.2529666 4.2719803 -3.0161102 17.08442 12.328886 2.7211742 -10.069386 3.3104575 5.7462173 3.6603684 -8.3963 -5.5971003 0.30125913 9.83173 -10.817839 -4.8514366 -7.5208993 9.8823185 1.8455812 3.9608383 -4.4319215 16.832087 -5.573028 4.381208 -11.637128 -5.693649 -1.3225414 5.9834824 6.470961	UDP-alpha-D-glucosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-glucosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an UDP-alpha-D-glucosamine.
5281117	2.3779259 6.1404395 0.29555643 -5.6260333 -0.43533707 -4.832961 -3.7682123 3.468606 -6.599946 4.3331885 6.435768 -7.1689982 2.1708431 0.3139993 0.14635272 -3.3546567 2.1232579 3.9348986 -9.429643 1.7248917 -3.2480211 -3.1410673 0.14369181 -9.859571 -3.5341828 5.6804795 2.0658555 8.736392 -5.217912 -5.5049067 -0.041939177 -4.2261734 -1.6265694 5.563489 8.513513 6.3785725 -2.0008838 9.230063 -1.8270327 5.9038 -0.38831866 -6.747314 -0.690734 -1.1091179 -8.797548 1.5410846 -1.23891 2.2452888 -1.6973388 4.8564286 6.1101966 4.1260834 5.513696 5.578528 2.6459293 -4.8045917 0.2558782 0.10012448 0.8969777 -3.8340828 -0.2138811 -9.518701 1.1529146 10.514743 3.063031 0.7253703 1.0570163 -0.83993703 3.1018655 -4.8310885 2.6090922 -0.5467655 -4.493749 2.880989 -1.6716692 1.6214204 -2.4322705 5.852312 2.6793253 1.7541316 -4.938756 -0.94129145 1.8568447 7.6307306 1.704643 -1.9230107 0.20886302 1.1765467 9.475053 -5.7558346 1.8400567 3.543813 5.6928363 -1.468626 0.024398454 0.2790955 -0.28204876 -0.08080613 1.966181 4.07193 4.0696564 2.0290809 -5.151842 -2.1320252 -5.979069 4.8991566 -1.3629755 2.1354597 2.929393 6.8309255 -4.7624383 2.040792 -8.645585 -3.1336365 -0.4762964 -0.12816244 -3.8614242 5.487452 5.0424757 8.505955 10.001004 2.4565175 -1.7856717 0.38193375 4.9487977 -12.864947 6.8645053 10.336187 -3.1105807 5.9071083 9.269855 -5.2669487 -3.6798432 2.0041041 6.478302 -3.8356848 2.7098386 1.3619972 11.6978 1.0151877 -3.8451989 0.9478679 1.60348 5.102956 8.207672 -13.092334 -4.033772 7.7142262 -6.4856844 0.73539776 0.3590507 -1.8505307 -8.437471 3.0563269 -2.7758253 1.6303395 2.8643866 8.4330015 11.96612 -1.7283542 -9.159418 4.046077 -2.2416415 -5.423001 6.5606112 0.43476453 4.58911 7.380721 -3.3955047 5.2723145 1.1659677 7.533875 -0.6055941 1.652849 -1.8733917 0.94215536 11.181946 4.2465563 -8.035547 -8.419788 1.1561681 1.0558294 -5.584986 1.1092764 7.01045 3.723042 -3.2628744 -1.1288946 4.7371087 7.258866 2.6823144 10.05712 -0.80399084 -1.9416577 1.107067 3.5149736 3.8429148 4.5289807 4.9605126 1.0479562 -2.766805 0.7699948 2.055367 1.6452404 2.1043785 -5.1013956 0.84666014 -2.344 2.576522 -0.4061116 -2.2660255 1.4626924 5.0506644 -8.089223 2.637255 -2.3099413 -2.9927557 -4.360136 6.3693323 -3.740984 -3.1782813 6.3780317 -4.4814863 4.657183 -14.509798 2.9365418 -5.99005 0.9167616 -4.9115 5.8577967 2.1065438 1.2809229 -2.4831948 -4.2404222 2.2834835 -0.60445315 8.496427 -1.2514707 -5.8028293 -3.1053305 -2.0896726 -1.836876 2.1403687 -2.2232697 2.3934531 2.727146 -0.66825384 -1.4709703 -4.4809813 7.452157 7.0338845 0.35494503 -1.4215934 2.8642666 2.166276 -4.2101307 7.7494545 -3.6353571 -6.694954 -3.9328432 3.269211 -4.638 -2.6405807 -3.4777927 3.2123373 2.0836844 4.481087 -4.5777197 6.7748823 -2.8848162 -3.6935456 -2.3588464 0.5321989 2.080709 0.37067673 9.715579 -2.1431818 -0.54374874 5.631674 -3.9897823 -6.056447 2.7646375 -1.5438005 0.41659057 7.0488677 4.3486915 0.4593984 -2.1736815 6.3559523 5.338496 5.9736857 1.2719502 5.456636 -1.7584602 2.0694444 -4.4406257 3.1842933 0.23606195 2.7712607 2.8998196	Laetisaric acid is a C18, straight-chain, hydroxy fatty acid composed of linoleic acid having an (R)-hydroxy group at the 8-position. It is a long-chain fatty acid, a straight-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a linoleic acid.
25245410	2.3267257 6.352235 3.6194124 -1.8119475 -0.9213557 -8.952181 -0.11085457 2.016199 4.7523518 3.383195 3.6377223 -2.82967 -3.5684524 3.3985896 1.1636286 -2.5898497 2.9150372 -1.5976456 -11.083679 4.2865653 -3.777916 -8.637488 -6.715188 -1.1004734 -6.3329325 2.18286 0.27573746 3.7308586 -1.3592777 -3.7554495 -0.5570467 -1.9148866 1.2232503 3.5736284 7.81474 0.75558627 -1.2011844 5.713876 -1.3903388 -0.24287763 -5.934174 2.090471 0.56615835 -2.0824656 -2.6310558 1.8162942 1.0649235 1.6308492 -1.8531909 3.7846048 4.831898 -2.688308 4.162302 0.89419645 5.5454407 1.2756652 -2.8761244 2.9767113 -3.825396 -2.079973 3.8798177 -3.8651836 0.79912436 5.570719 -0.45939848 -0.5869402 1.8948565 1.5734868 1.1323647 -3.5205314 -0.8064306 2.6009753 -5.0439067 1.9113481 1.7410898 -0.7756106 -5.325058 5.0475345 -0.33594465 1.0640724 -1.5807217 -3.7163713 -1.984996 -0.18126793 -0.3112291 -1.1797751 6.263847 2.3504443 5.110427 -1.0376588 0.31974104 -0.05453431 0.0884269 -0.69029975 -2.258526 1.5687962 5.9779496 1.5508544 0.8420508 -0.42241824 4.9060717 0.75886226 -6.1199975 -0.45054108 1.5757159 0.57263756 1.1128973 -0.7460319 2.352189 3.9222517 -4.2516756 1.2786196 2.3514047 -0.96915627 9.463894 -1.7375664 -2.099195 -1.9546155 4.052527 3.391463 5.1236897 0.6767936 -9.543814 -0.09658092 2.5035508 -8.470989 5.9098845 5.1675687 -2.3290439 5.235016 0.2084363 1.8810397 -5.5973363 5.4338737 10.472011 2.2330542 6.081519 -0.5948321 8.284496 4.738435 -1.3950053 0.36001205 0.14743164 1.9690605 8.238463 -5.3733854 -3.2775352 8.105263 -4.622179 0.9890574 3.9745638 2.5967283 -6.9843235 -0.37824163 0.1572017 4.2550015 7.477023 6.070791 7.1540494 -1.8598686 -5.3372226 1.1382279 -4.933221 -2.239598 1.3158115 -2.2409613 11.98337 2.0346844 -6.856699 -0.05648299 4.502629 6.033255 3.6984804 -2.9119642 -2.6599357 -0.45968536 6.773743 4.410322 2.0042846 -0.4696858 -5.320421 0.514231 -5.76508 -0.39079314 0.919906 -0.8809936 1.8827488 -1.8041065 1.4809363 -0.81311643 3.1528406 5.1489778 0.85385746 1.615159 -0.3008237 2.462192 3.8868442 -0.5203396 -1.6016897 0.6300942 -2.399335 -1.2678778 3.722046 7.013478 3.6227362 0.53440046 0.66904604 0.9842394 3.2422998 5.8104796 0.93347013 -1.4630849 -3.9616213 -3.2682087 -2.2410839 1.0145772 -0.35033718 2.4501648 5.5185647 -0.25415337 -1.878784 -3.0111392 -0.89680904 4.440688 -2.2318566 -5.6176085 -3.0906 0.9047917 1.3724089 0.6213251 0.079703845 1.649283 1.0329818 2.0913541 -1.5067861 -1.843087 5.2530937 -1.0265595 -4.6472874 -3.240792 0.09749827 -0.5870699 -2.2762706 -1.2004805 5.411577 -0.18764023 -1.4217411 -0.99514157 0.3648644 -1.2409643 1.8082696 0.4852911 -1.9434665 2.1097329 2.4137735 3.1552641 -0.9158707 -5.3785186 -2.2109926 1.5890905 -3.0199232 -1.6371328 1.9504933 -0.06391229 2.7846148 -2.755556 1.9917197 -0.07009964 2.0578337 -2.4199183 1.4683825 1.6566193 1.169569 -0.9401061 7.325288 6.9680123 0.87060905 -4.038327 1.1400816 2.9861379 1.5506605 -3.835307 -3.0797396 0.017637208 3.5279093 -5.3238316 -2.7182484 -2.2585595 4.511882 2.4349644 3.6307929 -2.7412276 8.399721 -1.0068038 0.7155062 -6.0839624 -1.8893378 0.35152054 5.3873115 3.862176	D-tagatofuranose 6-phosphate(2-) is an organophosphate oxoanion that is the dianion of D-tagatofuranose 6-phosphate. It has a role as a human metabolite. It is a conjugate base of a D-tagatofuranose 6-phosphate.
3037136	0.52940655 21.247824 -9.922006 -7.016907 -6.528711 -28.492836 -23.73576 6.5649967 -4.8613253 12.535073 16.152193 -20.388865 -2.4862912 26.117653 4.0829935 -1.666492 26.127972 7.5647793 -29.21099 21.97229 -16.624178 -11.7655325 -23.352777 -19.11434 -9.561075 -2.8745866 3.6249766 35.422585 -13.2664385 -18.928429 -1.1550186 -8.264921 6.5015264 16.199512 16.348108 5.503982 6.3965764 11.082878 -12.445087 4.07714 -13.253908 9.554995 20.130955 -5.109202 -10.186158 -11.5643425 16.810434 -6.878977 -2.8278131 8.885942 21.73652 -8.749088 9.393445 4.2927938 -7.8722267 4.026679 -10.51234 -0.59440815 -16.420172 -3.9987864 4.6254063 -3.3340635 -7.195157 25.883276 -11.233908 0.48938322 -1.7759892 10.906625 -0.5767549 5.7161484 -8.68456 16.859257 -11.93001 -2.4257412 3.150745 -11.034254 -18.084223 27.517021 20.67331 31.323166 -4.4270077 -11.048265 1.87302 26.1787 -3.4980528 -20.000616 14.971601 -11.871921 38.866013 -19.368414 0.13047515 -9.239775 -8.550515 10.612017 -13.982995 17.94693 -10.103761 2.0133736 -24.064148 -1.6540775 -3.267378 -20.745571 -30.691216 -5.8266306 27.756899 4.908 -4.2385654 -23.801325 -14.723528 24.227348 -6.1707153 -14.7669115 -6.528781 -8.253519 37.425465 -26.46561 9.906941 10.451009 17.050886 25.030262 -1.7343271 1.6754453 -22.581614 1.8261428 32.641193 -32.029976 35.164875 21.072412 -1.0678546 17.602243 20.93909 3.2494965 -38.36971 21.636261 39.454327 8.28148 7.2744303 -5.4810224 17.701323 28.69808 -9.936309 -3.9022174 4.297988 17.227543 30.269838 -14.339592 -17.422567 19.800783 -19.444632 5.6220365 16.340303 -8.020681 -38.142265 2.0595527 -0.41213253 -6.3133254 22.040716 5.99529 14.898438 -23.458853 -23.593428 2.0113487 -31.381815 -14.017338 -5.097285 -22.395971 49.603127 17.074438 -19.540403 -17.120054 -11.846249 3.7868254 25.81569 -5.170935 0.08795041 -14.401993 9.540004 25.025875 -23.289253 2.6129847 18.348715 0.64525443 -23.548668 -3.1646497 20.867918 -10.718344 -17.368414 13.472073 -4.4161034 8.174833 34.996784 0.3114045 6.220279 -12.189403 -11.736119 8.092909 17.00591 -0.5216282 2.729668 7.821772 13.135835 -24.902622 8.751649 12.143323 10.91399 11.03923 15.584095 -7.155674 13.0181875 18.815453 9.030061 10.311069 2.0391495 -0.054983765 20.435886 9.877055 -6.68137 -4.575027 -12.451187 -5.3440576 17.64766 -30.392632 -14.2563 -11.777942 -27.779116 -11.022211 4.440914 -9.327809 -3.889937 1.3373917 3.4329658 12.406952 7.2753706 1.5399041 -1.6600959 3.840956 -1.2893938 3.6083348 -4.8273883 -9.954451 -2.1744747 -24.339384 -22.619558 2.051605 -7.1970844 -16.122913 5.5676427 7.809192 -17.5274 -0.6438012 23.705727 23.31024 4.757349 0.61183465 -17.326363 9.334354 18.545343 -27.259188 5.9067044 -11.429689 -11.66743 -10.131273 -24.717953 -0.10257014 -30.26245 -10.365403 -0.5881766 2.7688024 15.521432 8.193826 7.3666625 -15.037384 -6.1235495 36.848953 38.947254 -14.722072 4.3955317 5.4893985 -20.832865 -17.999153 -38.563114 -20.895302 -22.064493 17.881405 12.393452 -24.099277 -6.3510823 2.5951262 27.531033 4.1261644 10.455425 -8.5333805 44.409092 -7.450048 -3.4491212 -27.872953 7.2390313 -5.1723366 9.954836 21.655838	Dihydroergotamine tartrate is the L-(+)-tartaric acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the tartrate and the mesylate salts are used for the treatment of migraine and orthostatic hypotension. It has a role as a serotonergic agonist, a non-narcotic analgesic and a vasoconstrictor agent. It contains a dihydroergotamine.
25053152	-3.6679347 6.2594132 -3.904453 -2.7220547 -0.35845512 -7.033805 -8.229675 1.8064243 -1.7643396 -0.058708455 8.358759 -7.408403 0.9123231 11.530137 4.505065 -2.1598537 6.2803135 0.60563767 -14.688017 7.3844814 -4.750157 -5.0536113 -0.5040542 -5.5283327 -1.3230776 -2.8894014 -0.75470924 9.055643 -2.6634912 -6.646206 -2.0864348 -3.5703294 6.274517 7.0831494 1.1101191 6.838478 1.8286369 4.7577257 0.92940605 -0.6908938 -1.2300646 4.033987 1.2966197 -7.6094375 -0.057176217 -3.655343 9.003502 -5.9036117 0.33384186 2.7962027 7.036346 -1.9503194 4.785256 5.457739 -1.975772 1.685772 -4.975483 -4.94891 -7.235932 -1.9838359 -0.77400696 2.409467 -1.5913954 5.259779 -3.9776852 1.655879 -0.036175776 3.7056742 -2.0165138 4.3054605 0.75613225 3.218209 -2.8080592 -0.45686725 -2.30389 -1.9515343 -4.7266107 9.212824 9.641516 13.262517 1.0045301 -5.670616 0.10929236 3.0028539 -2.0795653 -2.8327336 0.0018032165 -2.72536 10.349679 -2.4779704 -3.621539 -5.3541427 -0.18271859 2.8912632 1.1107662 5.4590297 -0.47730634 0.5300616 -7.7140203 1.0606232 -1.335069 -6.7235484 -8.788646 -3.1435394 5.2064066 0.9836414 2.3573763 -7.229188 -0.47122425 3.728637 -2.5602562 -5.650758 -5.7586813 -3.238345 9.5565605 -4.8958073 4.809837 1.007538 0.563979 7.3433366 2.4109151 -2.9624548 -8.052034 -1.1531634 9.436706 -7.674132 8.124647 4.6654086 -0.7793452 3.853523 6.510533 -0.9223014 -12.592932 5.0765953 11.696441 4.5211086 -2.0662246 -5.5398545 4.193932 9.468563 -2.9977643 -1.9752194 -1.5561534 4.142776 10.841063 -7.765849 -4.4789805 3.6565251 -7.19336 1.1769365 9.242374 -2.7980375 -17.043663 3.1890345 -1.1549577 -0.44695282 7.1972256 -0.31595182 0.08604428 -9.719308 -3.0249743 -0.05262167 -6.8409204 -3.998244 6.7987995 -7.140753 14.619941 6.937186 -6.120973 -4.688271 -2.2206972 -0.98268056 9.098265 -3.6887417 4.5018063 -4.747047 4.576489 -0.033899337 -4.975475 0.87209946 7.554505 -1.3749877 -5.4925737 -2.0689566 6.0771317 -2.9705186 -11.104641 6.7512794 -2.222878 -0.70837796 10.939036 -1.5900741 -0.47689563 -3.5420446 -5.024455 -1.7073107 6.359992 -4.344113 -1.4501408 -1.9132228 3.258843 -10.752706 3.397771 3.8477259 0.5263378 2.7725937 0.8367584 -2.032867 8.426239 3.5234928 -2.063815 10.089262 2.0371156 0.9962858 8.833094 1.4272127 -2.906267 4.77208 -2.8529804 -0.30187985 4.6029267 -11.967559 -6.566095 -4.3015447 -8.664292 -0.80772144 8.863597 -6.5967493 3.4494436 -4.1666923 2.9740894 9.817161 2.4180505 -2.35778 -2.9104683 0.36406884 -2.2348082 0.5141383 0.3318711 -0.82698 2.2465684 -7.6754518 -5.1628227 0.041056156 -1.4011006 -4.246677 5.4978476 1.7928295 -5.357808 1.4774578 3.273747 5.6230187 6.859267 -1.0339274 -6.6549954 -0.8500844 3.9821258 -4.889321 3.098495 -7.788243 -0.9354321 -4.7600904 -8.719485 5.0441394 -8.874363 -0.0604211 -2.2389433 1.2933681 1.4423591 3.2612166 5.563679 -4.098318 1.5448325 12.27615 12.770535 -5.830407 5.2415156 8.417479 -0.38283542 -2.5372653 -12.599627 -9.847618 -8.060189 9.192959 4.6840787 -4.213427 3.8874493 0.9664673 6.528136 -1.5996931 3.3361094 1.4488755 11.042447 -5.7510347 3.1739287 -4.333819 0.9848656 2.7434497 2.8522224 6.189622	Cladoniamide D is an organic heteropentacyclic compound that is cladoniamide E in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol and a secondary carboxamide.
25203594	-0.8584227 3.5265975 -1.9094976 -3.2934709 -1.649508 -6.4383593 -0.30673409 2.9044993 -1.9941132 0.42722237 1.7773314 -7.4485145 -0.37275964 -0.767917 -2.1932914 -1.6054821 -1.8759286 -1.0876693 -7.364828 3.7336965 -4.771151 -5.245998 -2.0637078 -4.6168323 -1.8335016 2.4502583 0.71689135 1.2246836 -2.3860536 -4.9037137 0.10714282 -1.6903992 1.5167255 4.5941744 3.032383 3.3265936 -2.2859788 3.3560555 -0.36399037 5.0365415 -2.652297 0.14674026 -1.3814524 -1.3258771 -5.456273 1.5148566 -1.2478145 2.2189193 -2.8404155 3.7495103 3.108668 1.431994 -0.53023463 2.297092 2.8603537 0.488581 1.4431702 0.92005986 -0.10186653 -2.6444762 -1.2559081 -4.814467 4.7745357 5.8794203 -3.7308183 3.1270099 3.4087675 2.0225885 -1.2167733 1.6396587 2.0905347 3.6522775 -4.16257 -0.12639794 -2.9320908 -0.49249828 -2.0614147 1.6166682 0.2682597 4.1438894 -4.793156 -2.6264071 -0.121782884 3.4186258 2.6409676 -4.1193104 0.35325053 3.2258902 4.1304274 0.45179215 -0.9465294 -1.3393526 -0.7604034 2.587913 -0.16872063 2.870807 0.11482738 -0.93255615 -2.9925146 0.6884534 3.2163892 1.5375048 -2.644361 -3.281612 -0.68147314 -2.103875 -2.320181 2.198406 -1.5080961 0.8830727 -1.3896769 -2.7319355 -3.873042 0.026294611 1.1323794 -1.737208 1.4695287 2.895072 2.854443 4.205445 0.758403 1.2022048 -5.1321073 -0.48986375 -0.12907594 -1.5413531 4.996021 6.230068 -2.638047 -1.2011716 5.2193375 1.6868687 -3.058125 2.304974 5.0671077 -1.2247977 -1.861813 0.6295035 8.865397 -1.6622428 -1.0718832 -0.10677007 0.9059311 3.4067497 6.880061 -6.53408 -2.5699446 3.4544337 -2.0437508 1.3954698 1.2977941 -1.0344794 -5.117884 1.9928656 0.8732873 2.1594412 5.694171 3.4293106 3.2584019 -0.8344303 -3.8209212 0.2672047 -1.009265 -3.365548 0.31465328 -3.7476335 7.473597 2.0081282 -1.4011804 0.40750334 -1.0926216 3.6891742 1.9718691 -0.23323019 -1.1569245 -0.84752125 8.992009 4.655965 -4.9997044 -7.2120633 2.2693555 -2.73211 -5.6114025 0.84429806 4.746746 3.1196427 -1.3528897 -1.0568832 4.119143 2.73849 4.3287916 4.514443 1.7078546 -3.6717665 -1.0114723 1.7734699 1.6499918 2.0315142 0.583536 -2.4632583 -3.9887695 0.28632122 1.6374316 1.3350382 1.2929807 -1.3955064 1.9197271 0.15944019 3.3421125 1.8582484 2.2891982 0.46164274 -0.53742117 0.47592592 1.863025 1.572574 -3.6212804 0.036469772 4.7267375 -0.8490755 -1.876467 1.5051877 -2.6426997 3.0876544 -7.812288 0.14534661 -4.4385104 1.7602894 -4.288302 3.9745872 0.52597165 3.8918772 -3.7567165 -1.7323728 1.8326795 -0.080396146 2.8683524 -0.37318343 -1.5836167 -1.8360406 -0.15186101 -0.05963005 0.11877817 0.15140277 1.7769753 -2.464102 -2.1471014 -1.8900123 -2.7946498 0.5566951 4.4256005 1.8432771 -1.4698993 3.579874 -1.5646667 0.6496334 3.5074515 -3.6451702 0.6146587 1.5520597 0.067011684 -3.6507554 0.019674353 -0.26400563 1.9012002 1.0018505 4.1882453 0.5848566 3.5504267 -2.9727314 -1.2514708 -0.048845183 0.5969902 1.6878016 4.894487 1.3635348 -1.0524805 -1.525131 -0.7325052 -1.5467868 -3.370371 -1.063367 1.1964029 0.8338442 5.0704594 -1.9006424 0.12906775 1.019995 3.0196693 -0.20301983 5.9465933 -2.641839 3.8351097 -3.8751178 -2.1329637 -5.597189 0.01451762 0.37858123 2.9960356 2.5713255	(2R*,6S*)-2,6-diamino-3xi-hydroxyheptanedioic acid is an amino dicarboxylic acid that is meso-2,6-diaminopimelic acid in which a hydrogen at position 3 has been replaced by a hydroxy group. It is a constituent of bacterial cell wall peptidoglycan. It is an amino dicarboxylic acid, a 3-hydroxy carboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a meso-2,6-diaminopimelic acid.
168365	-0.025069304 0.44105643 -0.639224 0.45194864 -0.6422244 0.39926574 0.39441127 0.022026673 -0.1837582 0.070256166 0.23599294 -0.28049558 0.55255556 -0.4047624 0.22230162 -0.6497865 -0.09019613 -0.69060683 -0.8029373 0.6552502 -0.43840045 -0.17795318 -0.32695746 -0.14642653 -0.60393673 0.26770326 -0.6376363 0.12684669 0.3746276 -1.028465 -0.53082657 0.0050315894 0.43095204 0.7162311 0.8318584 -0.38658494 -0.14046773 -0.33031034 0.95173717 -0.20701441 -0.43676728 0.033449918 0.3504797 -0.27463204 -0.62054276 0.14384462 0.37159437 -0.13420102 -0.3523965 -0.19954272 0.27480826 -0.025932714 0.016028984 0.047266103 0.13674879 0.32877943 -0.10468449 -0.7406604 -0.20960441 -0.34328005 -0.13984573 0.08244095 0.24015445 0.37107217 -0.6433036 0.68962383 0.25859874 0.2905647 -0.26471797 0.048617713 -0.059222892 0.665828 -0.6752187 -0.41981745 -0.29190296 0.20322886 -0.16873378 0.47798786 -0.015043452 0.60820305 -0.23309192 -0.059667278 -0.081424005 0.799117 0.17497611 -0.15625852 0.03708825 -0.45952117 0.4522395 -0.17315903 -0.32777697 -0.51172006 -0.2054882 -0.07629556 -0.04220192 0.05935573 0.4794877 -0.4779095 -0.106314994 -0.01128891 0.50489664 -0.06604637 0.10891055 0.108065076 0.26825255 -0.38823307 0.67901623 0.13384748 -0.23919997 0.14381847 -0.07973209 0.33914727 -0.17978525 0.24796078 0.06531124 0.26740596 0.17037404 -0.21112934 0.50296295 0.40582323 -0.5462607 -0.08723126 -0.44370478 0.3940994 -0.41588968 -0.2929255 -0.009192891 0.5415536 0.12530687 -0.14584455 0.7736552 -0.49358892 -0.29673386 0.18594468 0.19048056 -0.08773513 -0.024722531 -0.13969547 0.42826402 -0.2245074 0.45585454 0.41029233 -0.020960417 0.22640535 0.527102 0.02711492 -0.88755536 0.7314864 -0.14048672 -0.024824712 0.5076229 -0.09817843 -0.12805876 0.11317442 -0.56155044 0.49366522 0.33517852 0.2526028 -0.40942714 -0.38561243 0.15365362 -0.40801957 -0.21705759 0.5919607 0.020908028 -1.0675273 0.97620475 0.5295805 -0.1842807 0.2553522 -0.45131937 -0.23786104 0.16950926 0.3432178 0.4883538 -0.0959309 0.02849948 -0.04856298 0.07528041 -0.15388803 0.019214667 -0.24344686 -0.15945175 -0.33603197 -0.113952026 0.62783796 -0.4507645 0.18677078 0.15084763 0.18632938 0.5045515 0.48208642 0.251674 -0.1913043 0.21206608 0.47583824 0.4744861 0.02821691 0.5853385 -0.03290142 0.20019676 -0.51713955 0.57043695 -0.041562334 0.2859934 -0.2475238 -0.20560838 -0.33998138 -0.36103776 0.2658009 0.18324682 0.57271856 0.2546401 -0.007789798 0.83085144 0.09845285 -0.23947829 0.9437305 0.35856333 0.80033875 0.8190383 -0.965575 0.11738448 0.054312795 -0.93331766 0.10396536 -0.5081503 -0.7737444 -0.0856933 0.28994685 0.28206074 0.89236677 0.16932914 0.34849268 0.0508169 0.23285738 0.19081359 0.48152965 0.36754298 0.034100085 0.14635433 -0.6912853 -0.47923625 0.46984044 -0.70673186 -0.41402704 0.37286454 -0.2535851 -0.5723833 -0.33082765 0.1529598 -0.3127118 0.8707607 0.614262 0.28462857 0.72447693 -0.13667886 -0.3809955 -0.13098414 -0.34866798 -0.37004495 0.2943783 -0.4812708 0.20713028 0.2420522 -0.46972468 0.30084616 0.13155448 0.7064002 0.15627387 -0.958006 0.4073896 0.124285385 -0.021167897 0.32627875 -0.9696338 0.26437056 0.1853289 0.114509165 -0.6361087 0.18601564 -0.527973 -0.22747427 0.15417498 0.64436483 -0.7363928 -0.4494388 0.59134734 -0.21558768 -0.052221686 0.2589499 -0.4375639 -0.08646749 -0.21310973 0.5888093 -0.04146114 0.3252828 0.32157904 -0.425346 -0.21647747	Hydrazinide is a nitrogen hydride. It is a conjugate base of a hydrazine. It is a conjugate acid of a hydrazine-1,2-diide and a hydrazine-1,1-diide.
5735	-0.63722324 9.453422 -5.051426 -5.1211753 -0.7586988 -5.324529 -12.94257 4.4050136 -1.2941976 2.400971 6.8499103 -8.109938 -1.8177367 11.19684 1.243431 -0.7099061 5.22709 2.377786 -9.791843 6.043679 -6.9487066 2.22203 -7.1971908 -6.363218 -3.8675842 -3.207088 -1.3415251 10.598954 -3.3670168 -5.093462 1.1912321 -0.26215547 3.0345287 6.565725 3.569648 2.132854 5.631497 2.043904 0.829994 -3.6816964 -4.00188 1.5160606 3.4007704 -1.8202356 -4.8314104 -3.5350063 8.292028 -7.698042 0.12694977 0.066590734 7.598945 -1.7465551 4.0075 2.019263 -2.5089824 0.39725098 -3.1473064 -3.3004272 -7.5373683 -2.557177 2.0771127 -1.5249822 -1.9651303 5.6493235 -4.4709992 1.6782258 -1.2260886 0.9610341 -0.6685038 5.483956 -1.7925091 2.3693736 -2.3933153 -2.4426193 -2.1516924 0.57201385 -3.7184417 9.812974 8.281882 9.550365 -1.5975446 -4.817549 2.926794 5.0537553 -0.87446576 -2.842166 2.9107964 -1.1174833 12.434164 -8.164848 -5.428194 -7.0142827 -0.4249048 1.0620892 -4.986213 5.059358 -3.5431542 0.35179996 -6.1792197 0.982667 -1.740887 -6.245448 -7.724482 -2.3763027 3.8094466 1.3010792 0.7978504 -4.5032434 -4.0410585 7.0419946 -1.0105749 -3.709898 -3.4064772 -4.6724997 10.852907 -5.3835645 0.81936777 4.376906 6.7558703 5.290841 0.76711047 -4.6275277 -7.8086643 0.979296 7.7328205 -6.449053 12.630987 5.7563367 2.4444053 4.2038894 4.445772 -0.13252679 -13.311545 7.551315 12.880891 3.8228436 2.4581873 -2.6402967 4.738455 8.436814 0.090672314 -0.0490347 1.5289135 4.774351 8.262606 -6.343099 -6.6169524 8.530882 -7.7895365 0.3243188 8.257792 -2.9279463 -9.21619 0.08644902 -1.7295486 -3.0714083 4.090807 2.7327027 3.6672964 -6.908416 -2.962701 -1.5512373 -12.8896675 -1.6943827 -0.5311926 -10.889899 16.889183 4.485154 -4.010339 -3.1116304 -2.491727 -5.312526 10.672411 -2.643721 3.7065978 -3.924989 -0.48253375 0.82925457 -3.5384092 3.4754052 6.1045823 0.53452754 -2.7571316 -2.147146 6.61669 -2.3993063 -4.6875033 6.1164827 -4.097553 0.8515949 14.009233 -2.2818542 1.7727344 -3.0963852 -4.3205433 -1.7277526 -0.1459015 -4.496519 0.62124896 0.82740724 7.5157037 -7.4669867 1.3380753 3.7399287 1.6138442 8.041102 4.0187955 -4.498482 6.617802 6.609437 2.4210663 4.8159957 4.5184293 7.753586 6.241868 3.9884884 0.82377887 -0.57987034 -5.8732653 1.7379427 7.1151314 -15.720283 -7.070536 -6.14381 -7.0307174 -1.4752294 4.873084 -7.8534775 1.8271233 -3.510469 -1.5015594 5.9265184 3.7742133 -3.1510034 1.6160997 3.9987118 -1.1441932 1.569329 1.9188719 0.029405542 -0.61164206 -10.722585 -9.370457 0.8819138 -2.6291723 -3.0833316 5.995103 2.9246776 -7.263095 -2.1800306 8.869644 5.720396 7.821616 -3.84758 -6.533043 2.8947804 4.158059 -6.0927515 0.2117488 -7.775466 -3.110495 -1.9316243 -7.571274 6.0993805 -7.5282135 -2.0241983 -5.38283 1.1921816 1.9255728 5.250676 1.4929361 -1.9695369 1.6109585 9.083942 14.263855 -7.5910425 0.47186694 0.55459154 -7.1332245 -2.8733566 -9.5242195 -3.6680756 -4.900775 6.2400284 2.6480284 -3.8256772 1.3828869 -2.2301073 0.83101815 -3.7944345 3.0195897 0.016011462 8.776073 -5.156367 3.1114242 -6.753943 1.5764055 2.195624 -1.4738951 3.298117	Zopiclone is a pyrrolo[3,4-b]pyrazine compound having a 4-methylpiperazine-1-carboxyl group at the 5-position, a 5-chloropyridin-2-yl group at the 6-position and an oxo-substituent at the 7-position. It has a role as a central nervous system depressant and a sedative. It is a pyrrolopyrazine and a monochloropyridine.
4707	-2.9641926 4.5781527 -2.2970212 -4.5625725 3.7675252 -5.447742 -7.7049417 5.945627 -2.1132803 3.4170117 5.2162724 -5.8241315 1.0714947 7.638397 6.5041156 -1.2279848 1.6271354 -0.35218853 -10.710209 3.6783602 -7.7946687 -1.651952 -2.915583 -5.913807 -1.6521336 -0.15703928 -0.8082522 6.2323327 -1.1534175 -4.9782405 0.9194882 0.69212484 3.6181028 3.8789127 1.3029487 4.1900787 2.760616 4.03352 2.9309297 -2.887803 -2.359842 1.7026922 -2.0383677 -3.6192322 -1.436764 -3.2285037 7.7875004 -3.3894124 0.39299893 5.5753994 5.5098553 -1.0932797 4.9686923 4.998128 0.12686546 -2.495135 -1.4065698 -2.5177784 -5.2560334 -2.2278821 -0.7669147 1.5533447 1.4009359 -0.20519814 -2.1969452 0.8800787 -0.6213188 -0.6700952 -1.8567057 3.9457328 -0.4277406 1.2514826 -4.0065455 0.2698077 -3.9621625 2.2816947 -4.6984134 4.289603 7.4607124 6.305781 1.4873418 -2.514062 1.7504941 2.3375945 -2.1730757 -0.017340869 1.8828392 -2.6357298 6.896055 -2.9373503 -3.4671397 -7.167719 -0.5880401 0.39992946 2.1982203 1.7521038 0.8773264 -0.8666111 -4.578109 1.0398248 -2.723189 -2.9923093 -4.756471 -1.9273754 3.562829 -0.8931352 1.0664412 -4.060347 1.5228112 4.0785246 -6.0141444 -2.9425728 -4.8776565 -3.3642828 6.721587 -4.808979 3.9561057 3.620508 4.11473 7.22891 4.607058 -3.586367 -7.7713976 -1.4101115 10.658148 -5.323796 9.708383 4.058542 -0.68553025 3.1817527 5.1725235 0.1253311 -8.635587 3.9220085 7.9858294 3.0495396 -3.327483 -8.17484 4.473706 7.802161 -1.6677659 -2.6331751 0.65080965 6.030508 7.1037354 -7.1569815 -2.5422916 3.543944 -10.482267 0.7484199 8.109947 -3.3230138 -12.550538 1.95344 -0.7367127 -3.4230785 3.8711948 0.31774992 1.7998444 -7.5000706 0.60579693 -1.4769826 -7.324183 -2.436108 5.154496 -4.913543 7.8862705 3.2784665 -1.1132507 -3.1591172 -0.99170566 -4.815915 8.702668 -4.430978 5.71345 -4.1931343 1.2041422 -1.8340766 -3.1444838 1.1432874 6.139458 -0.7942045 0.036771372 -1.7738444 6.8245263 -0.6787846 -5.9455967 3.0306754 -3.2462554 -0.8095321 11.4756365 -3.7438238 -2.9378867 -2.8009675 -4.7962675 -3.357899 -1.2058576 -2.6499321 -0.13744465 -3.2145503 4.883146 -8.377182 4.090336 3.0010083 -1.8753765 3.4759448 -0.7559667 -2.1470418 7.390062 3.842542 -2.9669619 9.77901 3.8643396 6.934789 5.8075147 4.638719 -0.96837425 5.3579845 -2.7479384 -1.7019215 4.0212264 -13.051463 -7.414018 -3.0248127 -6.0446234 0.44762957 9.070719 -5.489856 3.2310557 -4.9960656 -2.6553779 8.385538 1.9348073 -3.861463 -0.9600022 2.0617576 -1.2606869 0.95637053 3.9750926 0.18432078 3.1840556 -6.295415 -2.8924358 -0.54483455 1.1760495 0.07145824 4.8095264 -0.38162014 -3.5436413 1.5683126 2.7199652 4.973491 9.251746 -1.2188396 -6.54929 1.0830289 3.367602 -7.3164988 1.544678 -6.687937 -2.2714634 -1.5183073 -5.1134443 5.034995 -8.042905 0.61604875 -3.4681518 2.5691803 1.2890942 4.7121367 2.970035 -1.1830227 3.2474189 8.68229 12.808375 -7.760913 4.572546 4.460144 0.94244814 -0.05561772 -5.852083 -7.3513947 -3.4856205 5.6975317 4.343867 -4.615946 3.3723774 -2.9343398 2.9381607 -4.456369 3.527193 1.610817 5.3176084 -4.4395556 1.5140955 -4.5176063 1.0016589 3.5607438 -0.31955782 1.7003634	PD158780 is a pyridopyrimidine that is pyrido[3,4-d]pyrimidine-4,6-diamine in which the amino groups at positions 4 and 6 are substituted by a m-bromophenyl group and a methyl group, respectively. It is a potent, cell-permeable, reversible ATP-competitive inhibitor of EGFR tyrosine kinase activity [IC50 values of 0.008, 49 and 52 nM for EGFR, ErbB2 (HER2) and Erb4 (HER4)]. It does not inhibit FGF or PDGF-mediated tyrosine phosphorylation. Induces G1 cell cycle arrest in MCF10A cells and is antiproliferative in A431 human epidermal carcinoma cells. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pyridopyrimidine, a secondary amino compound, a member of bromobenzenes, a diamine and an aromatic amine.
177605	0.82585394 1.2214631 0.3885054 -0.0059449747 -1.388176 -0.5630779 0.32240927 0.54639 0.049439467 1.3591975 1.9001924 -0.6917831 0.33330578 0.29131818 0.41562665 -1.3538175 -0.44352326 -0.3717426 -1.3465757 0.93843555 -1.3259556 -0.609473 -1.7160275 -0.17885795 -1.4500927 0.40132576 -0.7071933 0.2926435 -0.19164662 -1.1753211 -1.014976 -0.42406264 0.6136688 0.8646836 1.202059 0.13581994 -0.20244454 0.17594796 0.60352224 0.58665097 -0.88852763 -0.7970552 0.122625194 0.057681464 -0.075115375 1.1395496 0.87343144 -0.9325202 -1.7348459 -1.331308 1.8835284 -0.96498275 1.0502411 1.121063 1.1029694 0.5561787 -0.03107558 -0.2732071 -0.559725 0.038454115 0.90974456 -0.7991988 -0.056223467 0.18670374 0.2607168 0.5832282 0.64594156 0.13830745 -0.3912194 -0.70459205 0.44191277 -0.018346786 -1.5075865 -0.6485043 -0.76888436 -0.45593137 -0.29315355 -0.024585892 0.4799515 0.09633407 -0.30777115 -1.1516117 -0.7109378 0.21948977 -0.33888826 -0.5144134 0.57507116 1.1235144 0.7650372 0.29366893 -0.20389406 -0.074406974 -0.3589911 -0.3845436 -0.7639738 0.4167294 1.6834825 -0.73651886 0.22187538 0.35272142 1.3498018 -0.1737628 -0.75384283 -0.20284666 -0.49190322 -0.242544 0.48197666 0.5211468 0.63769424 0.7600738 -0.89568996 0.3627782 0.19888537 -0.19290628 0.736818 1.1182225 -0.602533 -1.5945355 0.58149195 0.26216355 1.1493312 -0.9866215 -1.4685915 0.089330085 -0.33237487 -0.4525364 0.7040628 0.7131036 0.45274952 0.58344144 -0.01647097 -0.5668508 -0.7275309 -0.11960396 0.77378064 0.23216313 1.6893032 -0.31652856 1.1677912 -0.37935543 0.24972053 1.0178313 0.46111614 0.58371913 1.2094795 -0.62395537 -0.7196003 1.7779633 0.6587108 -0.06177267 0.08974541 -0.17293179 -1.0813209 -0.397101 0.17882665 0.5147508 0.5844132 0.39679414 -0.11178605 0.49075103 0.098890215 0.52316046 -0.9470506 0.60929704 0.4523016 -1.5745353 1.7647564 0.7209001 -0.5882235 0.5331651 0.52901804 0.04638977 0.24477263 -0.16133483 0.5469675 -0.4476688 1.0517524 0.53440046 1.5484066 0.25599223 -0.5768176 0.26443473 -0.5489554 -1.0283927 -0.5493168 -0.16606693 -1.0186768 0.6336876 0.82361597 0.044541523 0.9784794 1.7100916 -0.038319856 0.23365432 -1.0607418 0.39239854 1.0801042 -0.5965091 0.2669408 -0.15684997 -0.65939164 -0.329815 1.2306925 1.3960167 0.22553389 -0.3250515 0.25107914 -0.2526789 0.9016849 0.5072023 -0.5323461 1.0255548 0.46797016 0.31955886 1.1258894 -0.72917306 -0.36718178 0.58244514 0.77356184 1.0313774 0.7535596 -1.2581011 -0.13667542 0.8012468 -1.2177211 -1.021281 0.70948863 -1.1652844 0.12579474 -0.39049453 0.123633415 1.0896605 0.4922024 0.37399486 0.59510976 -0.26402593 0.023391724 -0.19588742 0.43169513 -0.37357026 0.94516766 -1.0912459 -0.75307167 0.24312462 0.03137674 -0.038664524 0.59733796 0.47485107 -0.45738247 0.17260288 0.30585998 0.2249075 0.968658 1.128485 0.15026164 0.098583266 0.084494226 -0.770487 0.30801177 -0.4936883 0.41796488 0.23193067 -0.4220013 0.09955625 0.0996048 -0.47769153 0.42163467 0.15702099 1.2217435 0.35297832 -0.09733099 0.93891954 1.1752725 0.865913 1.0234337 -0.045863908 1.521288 0.091444544 -0.34785187 -0.19545233 0.5104385 -0.93205565 -1.3871161 0.11053694 1.4326954 -0.81707275 -0.45433524 0.03636763 -0.27122757 0.9238714 1.8600851 -0.04094634 0.39228258 -1.0035033 0.6783179 -0.6691142 -0.40123075 1.1624267 1.3742267 -0.582181	Hydrogenphosphite is a divalent inorganic anion resulting from the removal of a proton from two of the hydroxy groups of phosphorous acid. It is a phosphite ion and a divalent inorganic anion. It is a conjugate base of a dihydrogenphosphite. It is a conjugate acid of a phosphite(3-).
45480627	-8.596838 14.850759 6.143969 -1.7957388 0.6292591 -44.42839 6.2003913 -3.3108687 27.37592 9.733522 -1.7200072 -9.514941 -24.434399 18.169355 13.051222 -3.8026283 14.294894 -20.98169 -56.439617 25.348974 -14.812516 -37.533684 -24.548687 -8.945261 -20.938015 5.800204 3.995787 14.834146 5.1008782 -14.902812 6.634169 -4.2013364 5.198799 20.25796 40.782394 -0.7415487 -11.887117 23.555449 3.1803849 -0.0029134378 -24.750134 10.082326 -5.380667 0.6026274 -6.210382 -2.9488292 -3.0638509 14.498143 -0.43800074 49.199554 16.25615 -7.719759 24.081684 1.0022715 37.56537 2.3243508 -10.445196 24.293507 -9.157784 -2.5753636 10.052387 -15.851226 2.2610419 13.346176 -14.948694 0.6446438 10.988698 11.303183 -0.70583725 -18.277357 0.44773936 9.244318 -28.376892 10.842797 -0.11014376 -16.419249 -41.990902 25.490019 0.121242344 7.960979 -26.604801 -14.943939 -12.088731 8.319531 13.659303 -6.9770336 18.869907 3.0359216 17.797985 -7.993349 -5.5555763 0.13866054 -1.5041546 8.334954 -6.155289 -9.572145 18.674622 6.805466 4.0387187 -10.144248 23.56098 -5.433086 -30.248064 -0.5215296 23.676674 10.538413 -4.5328174 0.10249448 1.4227799 12.393998 -18.933935 14.896583 7.9539614 -3.5809305 33.199623 -22.695526 -7.265169 13.428393 23.612307 16.926178 20.163597 8.498488 -22.808495 -9.090484 15.720295 -46.42678 40.27216 17.324926 -31.116642 18.397316 -0.73509157 8.683803 -31.347788 40.13235 48.483337 10.396148 10.346074 -9.063951 34.854164 33.20362 -18.535236 -1.8272715 5.9594517 8.61196 47.397808 -15.236391 -17.5973 36.868427 -30.280231 3.506178 18.293844 10.146959 -21.549988 10.700035 -0.6989149 10.184203 42.103363 20.698427 44.346146 -12.386111 -42.236366 4.3680143 -19.044008 0.23812541 12.476474 -5.073179 62.713627 19.907574 -27.192324 -1.6646354 20.206457 28.374985 15.974884 -1.7935321 -7.934102 0.27056628 26.673384 29.057638 -7.5218534 -5.335078 -25.873543 4.7122064 -23.01552 0.19400097 0.5899933 -10.228126 3.7362924 -16.266869 8.254017 -1.803298 14.31082 12.607293 7.183192 15.393941 4.74261 13.170429 4.073686 1.4793053 5.6850786 5.54983 2.4940827 -3.02074 12.839955 32.672386 11.326181 -0.70717525 -5.604233 2.6914654 -1.0377048 17.023132 4.449605 -7.410837 -17.268303 -9.5041685 -12.487043 19.683464 -2.187878 1.2146327 7.8952913 -12.57172 -4.845837 -2.2392888 -0.60607594 20.628998 -9.631351 -21.995512 -22.422861 7.3453474 10.895016 11.038407 -0.033661306 6.1315656 6.3856153 2.6452856 -6.2231293 3.1898625 23.141783 -2.6247442 -32.23978 -15.316198 -7.807685 -1.676604 -2.6749272 -5.665254 19.241823 6.022791 5.6916966 -16.359255 -5.5763464 -8.900516 8.779678 7.490534 -15.168271 16.485897 13.999148 19.691242 1.0549202 -32.37655 -12.920059 11.678476 -18.349415 -11.359493 3.304269 -3.8335304 4.3063965 -6.934127 15.102429 12.8161125 24.26117 -4.0877986 2.717838 -2.797579 3.1603904 2.0865839 33.278282 28.499966 -5.1818924 -14.445561 16.213455 15.418576 -1.882489 -6.928104 6.886385 3.9535782 20.785385 -19.846462 -14.575758 -10.469765 28.483828 7.7759876 9.945646 -15.255905 39.12769 -5.9630203 7.378642 -34.789066 -6.5958 -10.110799 17.115683 7.555627	Alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap is a branched amino hexasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and two beta-D-N-acetylglucosamine residues linked as shown.
25203620	8.365351 6.4820437 1.4862483 -3.1733177 -7.616386 -4.6163235 -3.6492085 -2.082201 0.9551444 7.2910786 9.0476055 -4.705519 -1.149128 7.006748 -0.61341345 -0.82593536 13.145563 -0.518795 -5.5836368 4.126769 -3.9533806 -9.335312 -9.325539 0.1651403 -7.6219077 1.4312143 0.122840375 11.412124 -0.71458435 -4.064132 0.6161839 -1.0958521 -1.4612379 5.973526 10.024818 -2.4338841 -0.8329719 4.9410563 -2.270911 2.5780385 -7.0761466 2.3183103 13.490956 -3.1436386 -1.3184501 -0.97997165 0.16240674 -1.8325351 -5.6422215 -0.2702423 9.057115 -4.682232 1.957578 2.9555767 2.1830187 11.583149 -0.9423418 7.758705 -1.6210551 0.5772585 8.299069 -6.130874 -5.372322 13.197819 -2.8200872 -2.046118 3.580884 3.4705057 3.6858068 -3.3561332 -3.2602227 1.7937121 -7.9245696 -4.127754 3.1288602 -3.6924684 -0.4984858 9.280919 3.4007375 5.4230237 -4.2724195 -4.623861 -1.9304543 8.475679 2.7158053 -6.2956676 1.3129381 -1.8743168 9.231028 -2.209232 4.276394 0.08336955 -7.0473084 4.0783043 -5.898475 5.434329 0.66365534 1.5376776 -6.696414 -1.5642751 5.341356 -10.124184 -7.2559013 0.69543123 3.7438624 4.7015457 -5.448965 -9.326631 -3.488157 8.767733 -5.151453 4.9921913 4.158209 0.16585794 9.492369 -4.4856963 -0.54707575 -5.1888366 6.89614 5.83231 1.6494205 1.9016002 -4.90904 -3.5577893 7.9948373 -8.966505 7.8395796 2.5436618 -0.34440392 6.365688 -1.3772495 0.5650059 -11.183937 1.6819552 10.097154 4.915441 4.909695 2.4800248 10.84668 5.1144996 -2.4615057 -1.5835146 2.288886 5.3582735 1.1955146 -6.5260024 -6.6832876 5.956008 -1.0707042 -1.3583468 -6.6136484 1.0164058 -5.6564593 1.4738145 5.85736 0.15342434 4.3015943 4.0639186 4.4464016 -3.0176635 -5.2102203 2.2735994 -4.2313666 -3.3637962 -10.475321 -2.4577227 11.1819725 2.3995738 -5.796711 -3.3464844 -1.2128308 4.8016148 1.1115066 -1.0846667 -2.1155977 -2.6094978 -0.5855804 5.4120226 0.013327152 2.8422139 -3.296008 3.53709 -7.8156605 0.86408687 4.164956 -1.8051349 -7.0651627 2.329689 3.0854144 1.6091968 9.526552 6.0356965 4.332333 -5.8719783 -0.09193736 1.5426401 9.759454 -1.4699703 2.4086814 2.7810073 0.36637747 2.440409 4.8376756 10.162765 3.1411865 1.4732141 7.4020004 0.29265508 4.155203 6.779654 0.7075007 -2.2557151 -5.1499825 -7.654919 5.782815 0.092466585 -1.5001493 -6.270634 3.005492 6.17373 5.9856215 -3.6315737 -4.579187 -0.13306752 -2.5615206 -8.745069 -2.1351924 0.5697077 -0.6007652 6.3258467 -1.3113048 1.0479908 2.6056714 -2.7093651 2.7171834 4.4266157 2.9228158 -1.269912 -2.8015988 -9.035084 -1.047056 -1.517867 -7.9601836 0.92418265 -5.632995 -5.198515 -1.1466767 6.6854787 -4.058406 -4.8990684 4.043228 2.2974436 -3.1284144 2.5944772 1.3778846 8.881033 5.786469 -5.3919983 3.6076174 -1.6983366 -7.7911077 -0.20816916 -3.7360806 -1.2200961 -5.4966836 -5.248493 2.077542 -0.9592978 6.110013 -3.9673252 -0.5744191 1.260034 -0.62051964 12.36645 4.786694 -1.2943573 -0.72364664 3.0017662 -5.9305468 -5.1592855 -11.6031275 -4.325975 -4.440151 -0.73503745 -0.77508867 -5.662128 -10.075239 -1.128912 7.676763 2.8483808 8.300234 -2.4001887 12.443871 4.988158 -4.1416416 -11.77859 1.1928743 -4.699996 4.6048822 7.111148	Gibberellin A53(2-) is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A53. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A53.
4021	-0.26759252 4.0959616 -3.0591133 -1.2035177 -0.91150016 -2.5289598 -4.55996 2.421677 -1.5272615 1.9524319 2.6901927 -3.6054816 0.60610384 5.7078185 0.56096953 -1.9056339 2.4568398 0.9681428 -3.7882717 2.233425 -2.4897652 0.66093075 -1.5733842 -2.2646904 -0.060470097 -1.560428 -0.7292729 3.8676832 -1.6776196 -3.187026 -1.2015337 -0.42882928 1.2926635 2.0942576 -0.03844932 2.951342 2.3825233 0.40860853 -0.48032153 0.07713984 -1.1281205 1.5484068 2.593863 -1.6666281 -2.5747125 -1.4152322 4.742873 -2.7507765 -0.3545799 -0.30231738 4.202306 -0.28813773 1.5656997 1.7978934 -2.4001575 -0.41598558 -1.5080835 -3.7618961 -3.187198 0.080815025 1.2892065 -0.10420445 -0.7411327 0.8340763 -1.0288762 1.2030128 -1.2204679 1.6169907 -1.6726472 2.20749 0.38435224 0.5718413 -0.84348565 -0.70721716 0.14603573 -1.6215861 -1.221417 3.2597175 4.607129 4.487866 1.8319688 -2.5432563 2.2102032 2.0578997 -2.1806922 -1.3237104 1.8311664 -1.2913862 4.879574 -3.3816016 -1.5795298 -3.1580188 0.37091723 0.31194633 -1.3879172 2.2689166 -0.8069478 -0.13283163 -3.363813 0.65802723 -2.7239897 -3.011079 -3.340922 -0.12592632 2.0615127 0.54450494 0.68278235 -2.634969 0.02395977 1.6761559 -1.0005968 -2.132722 -2.3678951 -2.644896 3.8332787 -1.8426347 1.9068966 0.2572104 0.97620976 3.0960476 0.037110295 -0.800196 -3.5444484 -1.336736 4.398912 -3.6778984 3.9349236 2.226235 1.3963085 2.410441 3.3184454 0.12509868 -4.802857 0.58292437 4.422317 1.2947686 0.564293 -1.1845949 0.5420775 4.2319937 -1.0134249 -0.5235889 -0.46680453 2.450617 5.303061 -2.0991042 -2.0502584 2.7567523 -2.7839644 0.3453269 5.1539226 -3.9766521 -7.4215865 0.38917738 -1.0297794 -1.1472474 1.3128659 0.020483553 0.22770774 -3.8519623 -0.33148998 -0.43649173 -5.57914 -1.2336891 1.6619662 -2.5560882 6.701484 2.0255134 -1.7230659 -2.4578087 -0.53837585 -2.4009333 4.9724874 -0.41723037 2.3415024 -2.3399973 1.5779352 1.0711925 -2.373135 1.6879411 4.554206 0.6836605 -2.4334705 -1.4039292 1.8128463 -0.3104071 -4.0485454 3.0107768 -1.1903663 0.031112172 4.992749 -1.2500691 0.32761416 -1.9385116 -3.2257924 -0.6555976 0.94549066 -1.2113396 -0.018417682 0.05588896 0.8336373 -5.850125 0.53555274 2.0661957 0.38423136 2.4558704 1.6833878 -3.2122998 4.211631 2.3616652 0.760492 4.459167 1.8982071 3.0253785 2.5870922 0.57851315 -0.8473055 0.9476226 -1.8659245 -1.668623 1.8073959 -7.142849 -3.3290198 -1.8775389 -4.6241465 -1.0098313 4.639243 -3.1783414 0.62441576 -3.0038626 1.1919192 4.9873176 2.7340393 -0.8554564 -0.8823887 0.0012093335 -1.6324555 0.4157061 1.6484448 -0.95916784 -0.19666001 -4.7778096 -4.151415 0.6492697 -1.7290858 -2.3254128 3.3968508 0.72549415 -3.2210326 0.73395383 2.516091 4.769429 3.154594 -1.4194252 -2.9346623 0.4464673 2.3694646 -2.4493625 0.21324182 -3.8160808 -0.55955327 -1.0132301 -4.5141544 2.2153034 -5.00844 -1.2438707 -1.7244322 0.5362607 0.13847508 3.2931614 1.5887686 -1.0473224 1.0223755 4.949598 5.3870873 -3.9512722 2.0249643 2.5183914 -1.648596 -1.8065519 -5.1297994 -4.322651 -3.5320718 3.592422 2.2141747 -2.4727056 1.3549361 -0.24876472 2.356675 -0.040982343 0.9339292 0.45413974 4.770334 -2.5768733 1.2205575 -3.2607276 1.1161429 0.984203 -0.13651657 2.0077202	Edaravone is a pyrazolone that is 2,4-dihydro-3H-pyrazol-3-one which is substituted at positions 2 and 5 by phenyl and methyl groups, respectively. It has a role as a radical scavenger and an antioxidant.
53297342	-1.0748503 2.9296134 -0.96793234 -4.0343246 -0.75095534 -5.171478 -1.242436 2.7261744 -1.9091252 0.715675 1.4626215 -5.239146 0.98329085 -2.6775837 -2.836331 -3.3547025 0.59548354 0.61121863 -7.9010544 3.6530817 -2.7718601 -4.016601 -2.8021593 -5.7617326 -2.1406798 2.2066364 1.805373 1.6485144 -3.333995 -6.339666 0.04922578 -2.4241803 1.689627 5.388153 3.3284745 2.4262123 -1.1979247 4.497168 1.7173826 5.0553565 -2.1468437 -0.53306204 -1.3988245 -0.7819784 -7.484303 0.5579735 -0.5908944 2.0716279 -3.3081803 2.943368 4.59314 2.298605 0.33014745 3.7098293 2.16957 -0.103409626 1.7738031 0.6457108 0.40773544 -2.890023 -1.3727307 -3.9596567 4.5148306 5.621203 -3.7408931 3.8235378 3.392628 1.3504496 0.15185618 2.5771048 2.0778801 4.6436057 -5.2639527 -0.057834353 -5.0304785 -0.3908129 -2.970975 -0.28254172 0.6464156 5.316004 -5.0266294 -3.2399838 -1.8785515 6.011331 1.9539659 -3.6404061 -0.30514276 3.5560024 4.2616816 0.9509971 -1.0213513 -0.86162573 -1.0624691 3.9771824 -0.16451384 0.994047 1.5676887 -2.1917844 -3.158279 1.9229369 3.459868 2.4027822 -2.8110914 -2.7342937 -2.1842809 -0.8941604 -1.1688006 0.8473774 -1.5887667 3.524443 -2.553073 -2.0989082 -3.8877544 -0.3073277 0.22095883 -1.1488982 1.5095357 3.906201 1.6826102 4.647087 1.6828967 -1.2637657 -3.4639657 -1.1181567 1.9368517 -3.0861068 7.1385045 6.3884974 -1.0608182 1.1081603 6.0030575 -0.07609269 -3.4337986 3.629845 5.073958 -1.4379302 -2.0302958 -0.53315985 9.280726 -0.68942064 -0.62842816 0.23241626 3.4405427 4.125886 7.154612 -7.571707 -3.9880784 4.549486 -4.5058236 1.0220691 1.5881808 -1.6870728 -3.276536 2.119919 0.42320484 1.8299173 5.0828004 3.9740343 4.0636687 -0.5063656 -5.901634 0.5710561 -1.37544 -2.9847398 0.91637933 -5.693159 8.306007 3.4701078 -2.2171068 -0.26034087 -1.9377882 3.0681105 2.8784468 -1.0396924 0.16176021 -2.4134076 9.886643 4.25504 -7.5633044 -8.243702 4.2057853 -2.3453627 -3.8682206 1.5146205 5.0472994 3.7972255 -3.173286 -0.18196397 3.3348007 3.4018154 7.037039 5.0851417 0.99474066 -3.9731908 -2.199325 0.7435934 1.6396952 3.2070303 2.8772306 -2.3255937 -4.1265326 -1.3825197 1.8179137 2.2015443 -0.55048776 -2.6386838 2.6605644 1.2912501 3.4546318 2.0936375 0.7789374 2.2576072 0.6019709 -1.0640717 4.288238 2.236459 -5.950737 0.55551624 5.2889686 0.6614148 -0.21844108 3.0957131 -3.8765578 2.3635204 -7.7506537 1.7131975 -3.5090315 1.9247087 -4.37083 4.417308 -0.3517586 3.7486258 -5.894653 -2.1362054 0.83728266 1.9471982 2.9350514 0.21036649 -1.9011798 -0.61575776 2.6082497 -1.0560297 -0.26566783 -0.52973205 1.0466601 -3.4973717 -0.17434016 -2.062921 -3.9804974 2.223571 5.0661435 2.3198538 0.41711307 2.9775734 -2.0257006 0.19657432 6.0277333 -5.105664 1.6512343 -1.1905005 -0.12061827 -4.684099 -1.0098269 -1.8205074 2.2087574 -0.43058655 4.8722677 2.0399132 4.731224 -4.2883673 -1.7681317 0.43990305 3.2069416 6.165279 5.9880924 0.18874946 -1.4627767 1.2440491 -2.0192266 -2.060094 -5.3677506 -1.5057552 -1.219182 0.306938 5.1202435 -0.575066 0.44126257 -0.11031769 3.1892 -0.09539763 8.54881 -1.4325547 4.6966567 -2.222691 -1.2073054 -5.5432816 0.7915698 1.1386667 5.531017 2.9744537	Gamma-glutamyl-beta-cyanoalanine is a dipeptide composed of 3-cyano-L-alanine and L-glutamine joined by a peptide linkage formed from the side-chain of glutamine. It has a role as a plant metabolite and a mouse metabolite. It derives from a L-glutamine and a 3-cyano-L-alanine.
181296	0.80274016 3.0358567 -0.662654 -3.14898 -3.3787289 -1.9759208 -2.7668457 1.2483925 -2.8943598 5.041046 2.7216706 -2.0330753 2.0681458 2.8621578 0.9385653 -0.78782773 3.403441 -2.288989 -4.750986 0.679648 -1.696534 -3.2825801 -2.7535224 -4.151743 -3.947931 -1.5884218 2.7141466 6.563703 -1.1275527 -1.6735555 -0.27470082 -0.99030155 -2.201136 1.3587303 4.8720217 1.771019 -0.32626814 2.9014974 -0.2119209 0.5906024 1.5316632 -0.79433626 0.77759635 -0.5480702 -1.8302848 -1.3605326 -0.62044656 -0.3311227 -0.43897966 2.8754916 4.086635 -0.64623344 2.9765968 2.3584445 2.1443138 0.8537707 -0.27076742 1.9424704 0.34909546 -1.9833719 1.5980048 -2.4960716 0.6241439 5.7197857 -1.0571752 2.1935847 2.057938 -1.3990678 3.0015073 -0.93927526 2.5487182 2.9574401 -4.3192697 0.7691164 -1.1394752 0.33515254 -4.9710345 2.3709447 2.1544828 1.1559365 -4.326321 0.16227587 0.082409754 3.3496993 2.4584904 -2.5724468 0.052504122 -1.4635432 3.62007 0.027818967 -1.332516 1.4551895 2.0122397 2.010235 -0.7642533 0.07401143 0.79582435 -1.4272907 -0.398197 -0.2598356 3.6341677 -1.5912081 -3.2063565 -2.6139178 -1.8017337 1.1140417 -2.6468804 0.2646235 1.4114548 1.7912769 -1.5530385 -1.6939355 -4.836568 -0.5476324 -1.8437178 -1.9743223 -1.8828152 1.7712194 2.5002313 3.4684405 1.6757916 0.69188565 2.0425131 0.105172515 0.9791425 -4.292344 2.5794957 2.8189483 -2.6070597 1.1336673 2.0749385 -1.3022759 -5.1479144 2.2435076 2.9846194 -2.0856328 -1.4249032 0.8463441 7.1429105 1.4329232 -2.5382903 -1.1830082 -0.88557553 4.1482964 3.1897178 -7.53309 -0.1359935 1.4903177 -4.8588314 1.1446223 -3.1202621 -0.42128548 -5.8576837 4.1575165 3.6053371 -1.3412251 0.006841153 5.8492255 5.01832 -2.2983828 -3.459029 2.9092627 1.1707736 -4.3839426 -0.3052374 0.6361602 1.125359 3.1136498 -1.4231398 1.4964533 -1.3317974 4.1653895 -0.65831345 0.3021979 -1.3048676 -0.77033323 5.346495 2.8470752 -0.6397128 -2.3152158 1.6154914 -0.011149958 -2.6165102 -0.450706 3.9684334 -0.241757 -6.167753 -0.77089405 2.3238933 1.6741827 3.4433243 4.380323 0.94427794 -1.7114109 1.0127147 1.3730682 4.6555758 -0.022597417 2.5153482 1.9046388 -0.32973713 -0.05573043 1.8971177 1.5268236 -1.2701533 -2.1878734 1.3488786 -2.7884405 2.9252048 0.4566173 -0.14466944 1.9189726 0.72983027 -2.8926895 1.4235754 -0.34370697 0.4980031 -2.3964975 2.9403594 -0.036399934 0.18441221 4.9900346 -1.1427503 2.9261925 -6.0283012 3.0091271 -2.2223399 2.328265 -2.005654 3.0542572 -0.033079155 0.54532677 1.3264725 -3.9658113 3.0296688 -0.43575382 1.1447667 -1.9897773 -2.860071 -4.2922535 0.45216572 2.2940319 2.635601 -3.6412227 0.22457844 1.5402704 -2.324555 -0.77809274 -2.21779 1.646919 1.373258 1.9853301 -0.34898737 1.2008702 1.3209425 -1.0780749 3.2196627 -1.7739607 -0.6243618 -0.13629095 -0.24885479 -2.218499 -2.0650492 -3.463551 -1.9785599 3.2323182 2.8637996 0.8287004 2.1336205 -0.7584746 -3.1718557 -0.9315566 -0.17420575 1.4854561 -0.080211945 -0.50015473 -0.2503502 2.9198885 1.8815117 -1.8434641 -6.627516 2.787258 -2.3827038 1.2051642 0.6171168 -0.96882325 -1.7228414 -0.91680634 2.84616 1.6732534 2.9036572 1.241639 3.2409096 0.12468736 -1.3415185 -3.3422568 0.5728935 1.1592611 0.25384116 2.090227	(4R)-ipsdienol is a meroterpenoid that is (4R)-octa-2,7-dien-4-ol substituted at positions 2 and 6 by methyl and methylidene groups respectively. It has a role as an animal metabolite. It is a meroterpenoid, a secondary alcohol and an olefinic compound.
439353	-1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.89427507 -0.4571319 1.7572788 3.8593316 7.545863 0.11872052 -2.4125793 3.7183156 1.2534652 0.17531255 -5.4087896 1.0559 -0.6964599 0.7958391 -1.3773451 0.7096687 -0.14201486 3.1361682 -0.5684628 9.074286 2.7178292 -1.064693 4.224936 -0.11589483 6.032211 0.3599074 -1.8449875 4.0479484 -1.1982366 -0.97284716 1.9360437 -3.4271555 0.6351646 2.1406019 -2.4334824 -0.36924893 1.4457883 2.3597217 -1.4898887 -3.8250897 0.83372426 2.2832036 -3.2370467 1.6747096 0.6369018 -2.9157455 -6.160848 4.872903 -0.6743826 0.33341017 -2.712529 -3.5046206 -2.3173387 0.97600293 1.6644205 -0.36976314 4.60444 0.9596788 2.910897 -1.4240137 -0.06993558 -0.78417253 -0.31337667 0.9069892 0.01797679 -1.9344947 3.7202973 2.0272882 -0.36222535 -1.5592698 3.6487482 -0.15771426 -6.056624 -0.10489564 4.7414985 1.7653673 -0.0411831 2.4088786 1.1345751 0.9208749 -3.1538086 2.5762546 2.6935856 -1.5936732 6.2054887 -4.611996 -1.9129487 2.029637 4.404167 3.541838 4.1274447 1.0170959 -5.503815 -1.7741355 1.8548543 -7.432173 5.904198 3.490244 -5.6513567 3.4573843 -0.3612526 2.3106759 -4.507795 5.924845 9.438262 1.7965736 2.7950568 -1.3577588 6.595126 5.620881 -3.5353339 0.499804 2.4746945 1.5446899 9.424361 -2.2379448 -4.084373 6.288948 -5.583689 1.0914161 4.485253 1.3720514 -4.5514464 1.5466398 -0.04251372 2.610386 8.102542 3.7223926 8.0387945 -2.2040548 -7.20256 0.879198 -3.29351 -0.70237607 2.272645 -1.0627543 12.39417 2.739331 -3.7806983 -0.18390805 3.2849743 4.9247007 3.609856 -1.1673666 -1.2562557 1.0555104 5.0718493 4.9609466 -0.97143203 0.27070075 -4.855925 0.6226642 -4.5762296 -0.17859958 0.4124117 -2.0239792 2.2633224 -4.032306 1.1068101 -0.7790195 3.218712 2.3639793 0.85369736 2.855102 0.11155828 3.9168859 0.826236 0.88211995 0.78067905 0.53074414 0.94873923 -0.30156142 2.342614 5.0309176 2.2396626 -0.36234218 -1.1282576 0.13889243 0.4751948 3.5242124 1.4259079 -0.20208713 -3.4690852 -1.2372059 -2.4289038 3.2937708 -1.0099214 0.65236235 2.393159 -3.534786 -1.0307045 -1.3500531 -0.08057825 4.578143 -1.4160458 -4.7064366 -3.8999352 0.6326652 2.259227 0.98684424 0.6889367 0.8485177 1.377669 1.9307419 -1.8011537 -0.078072906 4.805495 -0.0595655 -5.429142 -2.4854827 -2.484081 -1.4712324 -1.359119 -0.029992566 3.997549 1.4011773 0.41795748 -2.6859906 -1.0497562 -0.97160554 1.5695366 1.6045095 -3.4086199 2.766197 3.7704492 3.8212574 -0.018625818 -6.3183203 -3.3438964 1.8223343 -3.575338 -2.5662289 1.286201 0.42281973 0.38957804 -1.5661783 3.6549575 1.5081291 3.7210643 -0.13664731 0.35740387 0.64518446 -0.1132935 0.28093746 6.514836 6.9969416 -0.063946865 -2.8872454 2.816795 2.6920795 0.5747527 -1.5123596 0.72966444 -0.5380582 4.3168406 -3.8776772 -2.730922 -2.1146104 5.309679 2.2633517 1.3087183 -2.4138224 7.7249427 -0.41117314 1.4908564 -6.2473183 -0.27934635 -1.5836881 3.5184205 1.8361593	Beta-D-galactose is a D-galactopyranose having beta-configuration at the anomeric centre. It has a role as an epitope and a mouse metabolite. It is an enantiomer of a beta-L-galactose.
102004064	0.78164333 15.458076 -4.205357 -3.6221564 -1.4381143 -9.290882 -8.746991 7.123335 1.091695 2.9837768 10.317642 -14.300243 -1.0550278 16.814867 1.8474783 -2.846468 2.6526399 1.174872 -21.542215 7.4040685 -9.0132265 -8.369424 -5.29255 -6.8876214 -6.690444 2.2124832 -0.65897214 8.190593 -4.0889792 -10.264812 1.0848064 -1.2459027 2.61914 10.361405 7.636642 8.543089 0.23353416 5.208855 -3.1949966 -1.481581 -2.5397148 2.2137442 -2.4371254 -7.01958 -6.9843235 2.3820543 7.771521 -0.13337749 0.5204736 4.4758043 9.772215 -0.24696416 3.60262 7.0230246 2.497854 -2.9262269 0.9480889 -3.9753857 -6.957337 -4.5987787 -1.613686 -5.2113056 5.278857 6.8901567 -4.650363 -1.6342295 2.3173177 4.621819 -2.0436926 3.6349506 3.7143219 3.8110347 -7.9954515 -1.2980721 -4.2751064 1.5618818 -6.9358735 8.800928 8.653971 9.448206 -1.3321613 -8.163593 4.0849485 4.092379 -2.980253 -1.7836205 6.407833 4.6364665 11.402275 -6.90911 -5.4224577 -6.7729945 1.8294442 -0.8066379 0.19050628 7.8706694 3.472764 -0.23736459 -2.5649667 3.2429433 1.1214498 -3.5077972 -10.793754 -3.941044 4.079265 -5.005922 0.9824574 2.6130307 0.40587485 4.852966 -5.8459496 -6.577656 -6.8030763 -4.0939975 12.155246 -3.6266832 0.50674427 1.6277055 5.492137 9.248161 7.157837 -0.10706143 -17.01826 -1.488456 7.5608835 -5.869419 14.154317 9.770826 -2.2435577 6.4172153 8.196165 3.2766306 -12.926163 4.244173 17.453766 -0.13155514 3.159074 -0.60165036 12.206433 9.288924 -2.5198069 -5.00227 -2.8209052 7.933674 13.814015 -7.795781 -3.9567375 9.803432 -8.968473 0.769069 9.802414 0.8134465 -21.360573 1.0391065 -2.0756721 0.644936 10.865521 7.4419165 5.588358 -9.695202 -2.9605334 -0.6244797 -12.792473 -5.331649 7.1845746 -7.661273 15.400515 3.4574625 -1.5273905 0.698315 0.66529036 1.4867855 9.687704 -6.0838227 0.10472209 -1.3725587 11.398252 5.4792857 0.84800416 -0.17565605 0.8118548 -3.2099128 -5.067573 -0.6607101 7.9820423 -2.2738733 -0.78287905 4.2916126 3.0783162 -0.24736616 9.982744 4.6512713 -0.6181293 -4.71103 -3.284888 2.2835596 -0.73258305 -2.9326575 -3.905491 -4.2425756 0.701996 -5.3747115 4.0174346 3.7439325 3.8046088 5.003318 -0.84947646 -4.6005464 9.653098 3.211087 4.8663974 7.3528376 3.5754113 9.454124 3.2792807 5.3437448 -0.4664981 8.956407 2.0227187 -3.9347904 -1.7565724 -14.387566 -5.709836 0.49127483 -12.076777 -3.8646562 3.6968446 -6.5178504 -0.7700194 -3.7498734 0.27321017 9.917557 -0.7582285 -1.8245512 -0.68215024 -3.4126146 4.64072 1.0202848 2.2186644 -2.5810907 2.4983323 -9.306315 -4.720127 -2.6354592 6.9825554 -0.6962471 2.3374462 0.4666188 -0.09138338 3.4608967 7.6047783 4.341975 5.8408313 4.4794316 -3.9270124 0.4037404 2.8829536 -7.7745275 -1.5535083 -4.5565367 2.821057 -5.229875 -6.711616 5.9447126 -3.929112 2.1354163 1.2541518 -1.1534764 2.4938056 0.15706654 4.138305 1.6680859 -1.446436 1.2775059 14.887643 3.594636 4.0412354 -4.5229015 0.8628083 -0.8329759 -1.1630334 -6.3853564 -2.483991 5.903349 9.330668 -4.5092034 -0.023214981 0.38607726 6.359302 -1.8320423 1.4827139 -2.494747 11.453832 -10.491712 0.19931638 -7.415703 -3.4631126 4.1309257 1.1769073 3.8443842	8-amino-8-demethylriboflavin 5'-phosphate is a flavin mononucleotide that is 8-amino-8-demethylriboflavin in which the hydroxy hydrogen at position 5' of the ribitol fragment has been replaced by a phosphono group. It is a flavin mononucleotide and a ribitol phosphate. It derives from an 8-amino-8-demethylriboflavin. It is a conjugate acid of an 8-amino-8-demethylriboflavin 5'-phosphate(3-).
51351792	9.575181 20.997458 7.446621 -10.199929 6.8839355 -24.499893 -5.7365656 17.525665 1.8491895 15.480448 20.19674 -16.125334 -0.10640996 6.375983 5.3652935 -12.448274 5.063013 2.2272844 -33.712162 11.168046 -22.33608 -18.769388 -17.652977 -21.284246 -17.885384 10.937781 4.3697085 20.90489 -10.684465 -17.130344 -1.0172565 -4.8892264 1.3225251 17.173445 22.533867 10.846047 1.8445089 24.187416 -1.0520266 8.39595 -13.889644 -5.4328456 -3.8632987 -8.559694 -20.64507 2.032218 7.5633955 0.3755016 -4.726125 9.002998 25.478369 0.85003847 16.437317 12.917497 19.767677 -9.050466 3.2591462 -2.7560701 -8.766383 -13.229558 5.246745 -16.305216 8.187993 18.424305 0.36450642 -0.24356386 7.2697062 0.78466916 6.708618 -0.95149755 0.98063767 5.6700163 -20.78967 8.915716 -2.6782649 3.103407 -18.467314 10.055795 6.941172 5.8892546 -10.8141575 -11.033482 -0.6459437 11.030773 3.3690083 -2.467546 13.106936 9.096276 20.455372 -11.582765 -2.7237701 2.3997514 9.51431 1.7807864 -8.16968 -0.020741109 15.130614 -1.6628443 7.7770333 6.767167 11.90382 10.246221 -12.424882 -1.3739427 -7.2412405 -0.54660845 1.7979648 -1.7267312 9.9575615 25.202389 -20.141338 -2.2524981 -15.944525 -3.760248 15.126813 0.6409747 -4.483318 2.0250304 16.92737 16.8136 24.977533 -1.8597219 -25.51227 -0.69908375 14.278493 -30.472055 30.803669 20.722548 -1.8226866 23.688747 17.922958 -4.243527 -18.44514 19.378998 26.59854 0.47962332 10.471658 0.46333593 31.08354 15.071035 -2.9676151 -5.467703 4.4750233 18.26272 30.628222 -28.55532 -6.396062 30.591612 -24.93581 2.660299 15.025519 1.1735864 -25.275393 2.3433168 -7.4081287 6.140368 18.624107 24.148703 28.243668 -10.747489 -17.71595 4.6771126 -21.884037 -13.771689 13.075658 -11.077221 27.45645 16.25801 -20.079052 2.3906648 8.259071 15.975129 10.020432 -6.2299614 0.66779554 -6.6572304 28.615557 11.304338 -3.8214092 -10.777044 2.160736 0.71887225 -8.723966 -2.8949122 14.480475 2.1727533 -4.3219905 -3.1903768 5.890192 3.6532965 14.698606 18.42475 1.0649126 -3.3214881 -7.2801123 5.994497 3.67282 -0.57262343 -0.21884167 -0.6606267 -11.461233 -10.906526 12.274972 17.868282 3.6328287 0.35877806 3.3465312 -3.6758072 13.46552 12.636423 -0.036092117 2.8228512 3.371139 -1.2813973 0.13760793 9.222239 -6.444284 5.2015724 16.561184 -2.0184164 -4.1758103 -4.4181504 -11.453537 8.880042 -24.561975 -8.826225 -6.47802 -1.177692 -2.178393 1.1243738 -0.87091684 13.620261 -7.238178 -8.799868 2.4297676 1.7297064 23.201902 -5.5121975 -4.069884 -4.8468833 6.7233605 -1.6802809 0.2755037 -8.302831 13.421238 1.207122 4.045592 -6.6986074 -5.4860697 3.7572923 16.848278 7.0872073 5.347995 0.81851393 -1.2502885 6.0935855 8.402559 -21.643566 -8.615177 -7.074865 0.4500525 -10.463256 -3.8513958 -5.8920403 9.134323 -3.744781 6.7018166 0.73260695 13.83732 -7.406772 -2.8944533 4.555957 14.64129 0.7998325 21.037363 10.181354 -1.9420655 -14.051117 4.532807 0.7895913 -0.36243188 -6.418174 -11.0598545 -0.23585829 17.23373 -5.3203816 0.5068869 -8.632471 10.569263 -1.2415602 20.149122 2.051564 16.538868 -6.175644 6.4226556 -18.438662 -0.6929736 9.355796 7.1736603 9.540396	Cis-tetradec-3-enoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-tetradec-3-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a cis-3-enoyl-CoA(4-). It is a conjugate base of a cis-tetradec-3-enoyl-CoA.
86583489	9.662649 20.65993 7.837878 -11.316237 6.11351 -27.021105 -4.7114143 18.18779 2.7626696 14.3853245 19.227438 -17.420937 -1.3637874 4.88972 3.5921614 -12.933774 2.7384653 0.7227273 -32.552757 11.690693 -25.478506 -20.241812 -18.742083 -21.658087 -17.60199 10.754957 4.855249 18.993498 -10.381771 -18.099022 -1.8488772 -5.55749 1.3456184 17.773382 20.989866 10.133099 1.3345084 23.701946 -1.1941477 10.778319 -15.440794 -4.641436 -3.3347025 -8.124304 -20.242954 1.9901174 6.999725 1.046516 -5.129957 9.499496 25.930569 0.33612126 14.877669 12.8439665 20.814844 -7.8919344 5.0436616 -3.2912724 -9.441459 -11.766244 4.5237465 -15.264336 9.405958 16.822714 -0.67846924 0.8276193 8.104065 0.6256972 6.4898777 0.8980532 0.62494516 6.742175 -21.55174 8.28947 -4.2732515 1.6772274 -18.733704 7.7655606 5.6312776 6.7025957 -11.630184 -12.464372 -2.0290449 9.936825 3.707695 -3.6676693 13.493383 11.448961 18.916283 -8.782812 -3.0241437 2.0943408 6.2870193 3.0112062 -8.71911 1.6518576 15.46084 -2.3108163 6.5219164 6.111895 11.765572 10.368099 -12.454378 -2.2791011 -6.8943 -2.1563537 0.74864113 -2.114245 7.8381314 25.119564 -20.114395 -3.7651834 -14.511592 -2.3490152 16.776318 -0.5018109 -2.0744355 1.0243692 17.106287 15.739627 23.933664 -1.9110333 -28.119247 -1.8421618 12.348028 -27.415224 31.324768 20.83287 -0.52025115 20.990868 17.885374 -2.5859907 -19.427523 20.040586 26.346634 1.6569442 10.114038 0.32091016 31.949503 13.04663 -3.297391 -6.0207186 4.0530415 18.984327 31.167616 -26.977257 -5.380415 29.544962 -22.459923 3.5470996 14.9693365 1.7340877 -24.713247 1.3630209 -6.2259216 5.362025 20.921879 22.966166 26.193346 -9.519258 -17.247267 4.017035 -21.956898 -14.758825 10.998531 -13.737362 29.162905 14.908394 -21.096615 2.135446 7.8567476 15.762829 9.758901 -6.056507 0.70697075 -8.283106 28.454224 13.049563 -3.6399753 -13.258373 3.8143055 0.33158833 -9.330173 -1.6439964 13.462394 1.6361337 -4.4537253 -1.6946155 6.411865 3.8926222 16.147837 18.689915 1.101258 -3.3350027 -9.394233 4.5142794 3.3893168 -0.5771961 -1.6894363 -2.2657118 -13.403977 -11.201605 12.438342 19.843143 2.418395 0.6020044 4.35296 -1.5718607 14.073742 14.780261 0.27230313 1.2964965 1.5907432 1.0538715 0.17519456 10.341568 -8.628738 5.8184195 15.967582 -0.93298674 -3.7171917 -6.1454105 -11.544108 9.005082 -24.690762 -10.472872 -5.262723 -0.17142777 -2.828612 1.2443644 -1.8773078 14.645234 -8.798547 -8.366123 3.2347188 2.0347967 22.691097 -5.35005 -2.6296697 -3.187095 8.366314 -1.067889 -0.37881935 -8.380487 14.328448 -0.9466124 4.64115 -6.090303 -5.650738 1.249545 16.641039 7.639117 4.8990026 1.5162652 -3.1268058 7.1464047 7.248584 -22.03414 -6.151147 -5.3879766 0.5277124 -9.974757 -2.058542 -5.120863 9.047398 -3.2574184 5.4079623 1.3696005 13.888779 -7.8993073 -1.8480346 4.8374996 15.937183 1.9257244 23.790825 7.4187727 -0.8098486 -15.241445 2.2513096 1.3019869 0.4752586 -8.919842 -10.868597 -0.8083296 17.625465 -7.16646 0.741989 -8.020991 9.6909485 -3.2052891 22.579739 2.3056316 17.195917 -8.066028 4.3307524 -20.307678 -2.1710012 8.522772 9.005999 9.566893	2-carboxylauroyl-CoA(5-) is a 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxylauroyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-carboxylauroyl-CoA.
659763	0.852582 8.474284 -3.587038 -3.907972 1.2999078 -3.369758 -11.386945 4.0106936 -5.249114 4.376776 6.3476706 -6.589386 -0.66138065 9.732718 2.0121324 -1.8682973 3.1763513 2.7440782 -7.075529 4.168916 -5.289964 2.431296 -3.4652042 -5.63218 -1.6876178 -1.1520691 -1.9790326 6.9931474 -2.4020848 -2.7696283 0.727426 1.8610569 2.4255178 4.271373 1.8753207 1.3135002 3.9882073 1.3027031 1.1557205 -3.0884314 -2.8037767 2.3176005 3.2924116 -1.3653598 -2.563082 -1.8914567 7.852729 -5.68071 -1.3181823 0.9340019 6.112636 0.3650704 2.7633047 1.5824988 -3.6337018 0.9193255 -2.9545116 -3.1890578 -6.8093257 -0.16780934 2.0758436 -1.3155777 -1.2584149 3.2773886 -1.2444221 0.80039763 -3.005943 0.8998147 -1.1790297 3.0386424 -1.396069 1.7298228 -2.553652 -1.1186361 -1.4446647 0.9948066 -2.2897666 9.138904 6.244607 6.809537 0.28041524 -4.4519477 3.1438313 1.7924241 -2.073835 -1.9848926 1.8100985 -2.3019729 9.161967 -4.7851152 -3.3347182 -9.170975 -1.7621567 0.20610958 -1.3905177 3.5653276 -4.383019 -0.47730172 -5.878213 1.4840043 -3.704792 -5.9883842 -5.752159 -3.4102178 4.481351 1.3971796 -0.6255037 -3.411986 -0.88807964 3.0230358 -2.7797914 -3.816133 -3.6328232 -3.693001 10.516102 -6.182074 3.1822822 2.5597675 3.9323444 6.3940616 1.5680592 -2.3633373 -7.4907365 -0.3139075 9.409101 -5.1818914 8.451974 5.3009953 1.8539466 2.303294 3.940429 1.6907382 -10.699375 3.2004156 9.4057455 3.2698982 -0.61195457 -5.288813 1.0483102 5.4825606 -1.3311015 -0.6798731 0.98984253 6.2138715 6.848756 -3.8441985 -3.999798 4.1302705 -7.280195 2.4683206 8.662332 -3.4672272 -10.244322 0.70953864 -3.2490225 -1.932618 2.191384 0.30124825 2.082368 -8.419371 1.0376854 -2.0769074 -8.700476 -2.9727066 2.6302445 -6.0629773 10.847531 3.2173529 -0.40709716 -2.8897235 -2.487678 -5.4048095 7.677812 -2.63027 3.7478118 -2.9836679 0.096352875 -1.7308815 -4.3116293 1.4897053 6.7369003 -0.9956895 -3.1620276 -0.7687537 6.242029 -0.8372768 -4.0392976 3.5978246 -3.731045 -0.24480677 11.456849 -2.8894465 -0.18774505 -3.0427663 -5.6442275 -2.0161333 0.17973323 -2.2983105 -0.67366976 -1.0310049 6.6214824 -7.9734507 0.7888504 2.86275 1.0660466 6.056814 1.0912988 -1.2176073 7.6079493 5.4041443 -0.09877508 7.181029 3.8776758 7.0404215 6.6839714 3.161695 -0.18550572 0.23207325 -4.8147016 -1.2051241 5.0076504 -14.979638 -6.2169657 -6.8747416 -6.852272 -0.255018 6.5390673 -6.6593795 2.756058 -2.9613366 -3.6330042 5.991352 3.7190154 -2.80609 -1.3324845 3.4212863 -2.0820093 1.0805807 3.6930406 -0.6121069 0.2905141 -9.065844 -7.3206086 0.08396477 -2.9480343 -1.9194665 5.583667 2.0768616 -5.15404 1.376401 4.4987073 4.582149 7.912304 -1.1721753 -4.765952 2.5114477 4.7179723 -6.3192825 0.0124439895 -8.514252 -3.801252 -0.23987195 -7.876494 7.5377626 -7.6426063 -1.5175066 -6.147593 -0.7364814 2.4215705 7.283908 1.4324737 0.32463488 1.8064888 7.7405305 13.160906 -6.706816 2.6749895 1.2022197 -3.805499 -2.033955 -5.5113616 -8.158674 -3.867761 6.435876 2.2762692 -3.7588556 4.0837526 -3.1804395 1.9094284 -2.8826969 0.8741914 0.98500603 6.137096 -2.717561 1.6523693 -4.106236 1.1676081 1.148421 -2.3203151 2.9874089	2-(pyridin-4-yl)-4-(pyrrolidin-1-yl)quinazoline is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and pyrrolidin-1-yl groups, respectively. It is a member of quinazolines, a member of pyrrolidines and a member of pyridines.
11252069	-0.11036279 1.1363397 -0.70830417 -2.744365 -2.4214015 -1.9723098 -1.5200512 0.52162486 0.16125819 2.537227 2.170859 -0.865517 1.2610322 0.8396022 0.96264005 -1.6545763 1.2405972 -0.39071256 -4.4742837 -1.6477154 1.1949012 -2.1200252 -1.2876087 -2.9884849 -1.6706674 -2.1890862 0.95091987 5.4489994 -0.92602473 -2.1704955 0.24774651 -0.94516313 -0.23895201 0.7760949 3.3967614 1.5960763 -0.16860366 2.5145175 0.94606215 -0.7003134 1.643912 1.5479445 -0.15492952 -3.2571442 -1.8483086 -0.08466515 -0.082503244 0.906224 0.63497895 3.1112926 3.2875295 -1.6862041 2.0514767 2.517663 1.9347663 -1.0861776 -0.59102565 -1.1721718 -0.5711926 -2.3785179 0.94323575 -1.2892678 0.6651438 3.7015712 -2.2406626 2.0588927 1.9370053 -2.0239186 2.0554876 0.90475357 1.7551923 1.5613911 -4.037893 1.0775859 -1.1999934 0.27768934 -3.7485235 1.8203771 1.320112 -0.78406215 -3.1314404 -0.33721334 -1.2805289 1.8712717 1.4213731 -1.0351157 0.40320688 -0.6338614 3.360869 -0.851963 -1.021898 0.44876766 2.140659 1.2039303 -0.5021865 -0.56574327 2.786168 -0.47995633 1.6830351 -1.054801 1.9254364 -0.8582145 -1.9337609 -1.2085075 -2.254081 1.1118696 -0.6958064 -1.533997 1.0992595 2.3116338 -1.3380207 0.03682731 -4.048679 -0.9096155 0.6635806 -1.5544677 -0.51225835 2.655225 1.4401686 3.7751782 1.5872097 0.6793061 2.9534066 0.56138384 0.28411204 -5.7004476 3.7997909 3.6387439 -0.57636046 3.5329716 2.4143894 -0.23406345 -4.2642946 3.2657158 3.4357526 0.6242822 -0.5225647 2.2665014 7.154613 3.8685625 -2.6792822 -0.6092785 -2.0419605 2.1526806 3.0974445 -8.312019 -1.059819 1.989866 -4.215395 0.45948976 -1.5542562 0.24104281 -4.5494895 2.2937763 1.6543264 0.110167876 2.2593048 3.595252 5.6251445 -2.4717662 -5.654401 0.923832 -1.033288 -3.6622887 0.68746203 -0.6046854 2.2079523 4.0467505 -4.345013 1.707869 2.999541 5.150981 0.47469097 2.0597563 -1.8499775 -1.531889 4.8661203 5.0146294 -2.590087 -2.8259053 -0.059995234 0.20103937 -3.7718294 -0.01532124 1.4001104 0.9813022 -2.462854 0.99175334 -0.14287291 0.4740815 1.2962738 4.2739434 1.7835834 -0.5531279 1.3862432 -0.1615682 3.2915428 0.90129936 1.0683032 2.0914307 -1.2981627 0.15342794 0.6558148 2.7694933 -0.6011853 -0.7420232 1.122451 -0.6528297 0.73257935 1.068162 -2.136946 -0.22420666 0.06568468 -3.595133 1.218412 1.3539277 0.45108747 -0.56137824 2.3299885 0.99478555 -0.0044632778 3.3569658 -2.7882993 1.8354539 -3.7023532 1.828 -1.1465751 1.6789339 -0.58596206 1.4227489 0.92599726 1.7279569 -1.3697617 -2.293228 1.0740076 1.1656079 1.328968 -1.469263 -3.1291583 -2.7806213 0.5064651 2.4968662 0.68842727 -1.0764422 -0.49945605 0.57996845 0.5485769 0.60702664 -1.6381752 1.5265052 1.0096155 0.36612186 0.3867075 0.3851046 0.1846237 -1.2081952 0.83276457 -1.8045356 -0.048231162 -0.5285234 -0.5114336 -2.8565571 -1.6715877 -1.1428612 -0.25927794 2.276294 -0.062301055 1.8464285 1.114556 -1.004223 -1.488397 -1.8575968 1.2571068 2.8800285 0.7745075 1.4079877 -1.0561132 -0.16643068 1.4723637 0.4100528 -4.268934 2.7631574 -1.6531243 -0.6935226 1.948399 -0.6992545 0.6045209 -0.65411365 3.2973428 2.4681785 3.5635061 1.0689552 2.9077134 -0.49554408 0.36081183 -3.862267 0.039319158 0.50818026 0.9035827 1.428517	4-methylpent-3-en-1-yl acetate is an acetate ester resulting from the formal condensation of the hydroxy group of 4-methylpent-3-en-1-ol with acetic acid. It is an acetate ester and an olefinic compound. It derives from a 4-methylpent-3-en-1-ol.
3016215	0.49703676 2.3914227 0.8361262 -4.873908 3.119281 -5.097883 -1.8398626 5.3816605 -3.9484582 3.8737094 5.608878 -6.731881 0.17255606 -2.8425782 0.58662033 -5.725577 -1.4712083 1.9241817 -7.7681336 1.5785421 -6.9935904 -4.50902 -1.1613811 -10.157464 -0.7992807 5.4784136 2.276345 5.1271157 -6.5819917 -5.0569096 -1.3766425 -3.712815 -0.91856563 6.8898635 3.3385806 5.369409 -3.3235254 11.408426 -1.9901768 5.423165 -2.897675 -5.984305 1.4078981 0.38339743 -8.687209 0.508729 0.058256388 1.1095946 -1.8695258 6.5053434 4.241665 4.0115657 5.1943846 4.953971 2.125547 -2.7812214 0.5411582 0.10269527 -0.03847137 -3.5682635 0.3493513 -5.562657 2.0428956 6.4540696 1.5932075 0.2578717 0.1766864 -0.8300096 2.1376212 -0.19752027 0.9005362 -1.6311698 -3.124103 3.5590672 -1.748972 -2.0560937 -1.8783835 4.6732864 2.4016352 2.9654267 -3.6166527 -3.49681 -1.5535524 5.6994085 1.9189947 -0.8603217 -0.6038056 2.9196353 8.509775 -3.0605938 1.7310051 4.504187 1.5326848 1.8610262 0.9722338 -0.37169212 3.594871 -1.794806 2.1422038 5.9703074 0.48382786 4.285458 -4.9314094 1.278286 -4.7583337 3.2788925 -0.4355414 -0.25237912 2.4865599 7.0240083 -7.9955807 3.3974094 -4.5178366 -1.9307841 1.3950887 -0.57307965 0.020343348 3.5069368 0.9482556 9.770461 8.420858 2.187499 -6.0122037 -2.742435 3.3938913 -8.62579 6.5125246 4.904741 1.3898585 5.812754 9.090045 -4.985319 -2.342338 4.786801 4.2457952 -2.4792588 4.271357 0.64745057 10.103018 0.8478749 -5.420218 0.44006976 1.1556317 3.781426 9.2604475 -9.385561 -5.0123386 8.092918 -5.231272 1.1375945 3.9430714 -2.3115458 -1.4836649 1.1642833 -4.0881867 1.7319219 5.609833 5.864223 10.301548 -1.0218539 -7.0774136 0.7140538 -6.2571025 -3.6798344 5.8911605 -0.9923283 4.75975 5.61646 -5.626746 3.6002436 3.55488 5.8945 0.14916843 0.8755194 -1.781081 0.23346336 10.845947 6.1604457 -9.341858 -9.595095 1.9244366 3.1135116 -4.0975013 2.448494 5.811819 5.0360575 -0.92433125 0.7574047 3.2150679 5.7769547 3.5499914 9.91108 -0.51539385 0.88788545 -1.3868111 -0.12596367 2.8192182 5.329964 2.596438 -0.06751646 -5.700351 -4.467538 4.5366197 5.1756763 0.13153443 -3.5657327 0.6029025 1.583707 0.60610205 3.3229609 -3.7496955 0.058446184 2.9614193 -5.3392506 2.3421044 -0.16725625 -5.7247562 -2.524384 3.0919616 -2.3535817 -3.0738137 4.9754057 -5.5287004 3.8652616 -10.554015 -0.38216573 -2.8425608 3.0218756 -3.2891767 4.675865 -1.3841639 2.81508 -4.961799 -3.0262196 0.77444386 1.3067647 7.882703 0.66866636 -3.5141103 0.54375404 0.42712608 -1.6268816 1.5072902 -1.1693064 1.1955322 1.8125887 4.8419 -3.3480604 -3.9388297 4.1027875 5.3179984 0.8508769 0.42870134 1.1705476 -1.8784744 -2.7028115 5.026107 -4.9490547 -4.129507 -4.222733 2.283918 -5.5926304 -0.28134644 -1.665757 3.6764889 -1.674258 1.7492867 -1.9828955 6.1036882 -1.2645711 -3.2003782 -2.8270946 2.1875062 4.2449493 3.2798471 4.978285 -3.267627 -3.415743 5.4873333 -3.72573 -5.2561684 -0.7898447 -1.8337344 -0.21689978 9.496765 0.32431054 2.8221428 0.30871165 7.1963296 3.3811662 9.562346 -0.757324 5.546878 0.02846873 1.43223 -6.33622 3.3791761 0.6480312 5.6379113 4.3307643	N-dodecanoyltaurine is a fatty acid-taurine conjugate derived from dodecanoic acid. It has a role as a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoyltaurine(1-).
9940583	0.27588567 16.153883 -8.256182 -5.942051 0.8274628 -17.036837 -19.212717 7.9634695 -10.848145 8.164824 15.657904 -15.166323 -1.4036787 19.435196 8.734601 -6.9558864 10.256407 3.1030912 -17.545317 12.638441 -14.940063 -1.8254442 -4.031545 -12.982988 1.1561563 -4.1109667 -4.8200183 18.417446 -6.2382584 -12.641973 -4.3806024 -0.3987363 2.3228383 8.580585 1.7937665 8.614887 3.22335 8.353193 -0.16647136 -0.9123902 -7.5394106 4.324916 8.978193 -7.416089 -3.6249442 -4.4791894 20.205778 -13.235003 -3.7587323 4.6778717 18.128614 -0.63858855 8.063569 6.882119 -8.356969 1.7223691 -8.032562 -11.143645 -13.822283 0.07082299 1.2141833 -0.4118712 -5.1804843 4.2202787 -5.929482 7.9761143 -0.9526009 2.8188028 -3.6983302 8.789625 1.4976728 1.2145414 -2.3983343 1.1881607 -1.6940424 -10.052468 -8.817999 20.590021 20.972977 18.470425 3.1106808 -10.7878 1.121694 6.6810045 0.12373415 -8.327812 3.111577 -5.1254745 23.589392 -8.935935 -0.0105245 -15.093357 -6.338638 3.3767266 -3.8429182 6.024556 -2.1138608 -4.8144875 -13.165466 2.9031062 -10.415843 -13.643498 -14.293663 -2.0343125 8.240515 3.8267384 -2.7750332 -14.933598 -0.09797173 7.197595 -13.148544 -6.848069 -7.031965 -4.044568 15.541404 -7.5698586 3.6104062 2.7354724 3.2437391 15.980342 5.2891064 -2.2671034 -12.291044 -6.773053 22.5402 -17.498453 16.850172 13.50394 0.615266 7.997261 14.68038 -1.1022416 -21.109911 7.6707335 16.906303 9.524416 0.4289017 -10.944915 1.3391523 14.070141 -7.99177 -1.9949242 -0.3352888 10.277267 21.974857 -7.625634 -5.6496797 8.312378 -10.649014 0.77014756 21.246292 -17.09493 -23.198685 3.0969107 -5.2641172 -3.9482903 6.74402 -1.4095671 2.8073635 -15.750155 -4.0674634 -1.8465885 -19.033615 -3.750401 8.977887 -10.5901375 25.676945 10.106528 -9.288131 -8.671083 0.15623352 -4.092068 16.40425 -0.74370503 8.991446 -7.5672007 9.430299 3.452619 -14.905794 5.5386267 16.897049 5.172447 -14.999914 -4.626183 7.7544627 1.4930134 -17.258015 12.441317 -4.0867496 1.5850985 18.494978 -2.52469 5.0822906 -4.607174 -15.103636 -7.6420093 10.866151 -0.6673244 -3.5060985 1.6431906 4.550092 -24.998058 4.8380504 8.601153 5.271739 8.214256 4.987917 -6.4242415 12.029765 11.418182 -4.2177935 16.803131 4.705555 7.016338 14.297313 2.5872383 -2.7966406 1.5048546 -7.9511957 -5.5464997 7.778006 -21.751028 -15.229486 -10.523942 -13.481184 -3.28513 17.96607 -8.010178 4.4696817 -8.768781 6.1776137 20.467003 9.285852 -4.3147664 -3.6314075 3.602961 -7.0011015 2.3079085 3.622292 -4.743555 -1.28544 -17.796759 -14.541387 1.7290636 -9.067707 -8.917166 14.56155 2.447857 -14.795649 3.4991488 7.1728134 15.674824 15.046079 -4.2190323 -12.238128 1.3964984 11.712542 -9.2317505 3.0980766 -18.164858 -1.5707701 -6.3363924 -13.692584 9.568066 -17.123146 -6.5137286 -6.927845 2.159065 5.0869904 14.843362 5.6263595 -5.246752 3.3620987 24.521214 26.955326 -12.604321 4.95962 7.4454985 -1.8702848 -8.862712 -24.777712 -18.52602 -11.927304 17.341415 9.050822 -9.235358 9.641246 -3.922311 12.961781 1.5509293 5.0136833 1.0609782 19.063366 -7.3330026 7.471179 -12.424827 4.8225384 0.13209257 2.3292317 11.010754	QSY7 succinimidyl ester(1+) is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion.
70678598	4.157297 17.318153 7.2450604 -14.593811 6.407102 -28.520325 -1.8641503 12.144093 0.35677987 9.118531 9.926593 -22.157137 -7.2115364 1.3192391 0.26811057 -8.940715 0.7621877 3.7798383 -39.04782 9.222353 -18.390207 -21.226908 -9.165526 -29.939823 -14.106198 19.448292 3.5058978 19.662899 -9.750765 -15.081428 3.9189713 -9.830417 1.3636712 19.93524 28.833511 11.037063 -13.7920475 36.0145 -3.957705 14.193398 -16.200811 -16.274675 -4.66162 -4.6068444 -23.871075 0.28798914 -5.8627167 12.677375 -2.509229 30.70139 21.45825 5.3470902 19.893684 11.447035 24.578201 -14.640562 0.8488357 5.8077936 -3.3689983 -8.810712 0.57482636 -28.88647 6.3787904 30.757673 6.9018555 0.93190193 1.126169 0.99556345 4.106071 -10.058538 -0.777942 0.31229982 -17.89382 16.938478 -3.3369873 -3.3821058 -15.882782 20.963383 1.2136317 4.667507 -20.79239 -11.675024 -2.9555123 15.937592 7.3961864 -2.5773199 17.790012 8.946009 30.493275 -14.286163 4.5935254 10.824201 10.545132 -0.77865076 1.1571814 -4.66925 11.965334 2.0512817 11.9012375 13.171997 19.833519 11.618516 -22.055618 -2.0626183 -7.9808397 11.854717 3.3497734 7.210021 9.2392 22.065 -17.292772 15.841352 -11.265135 -4.305065 16.600922 -11.166529 -6.883082 11.764643 21.689001 25.266483 31.176552 10.985234 -28.803602 -3.7438145 11.730043 -43.225616 27.4116 28.754616 -8.387403 19.761116 22.741652 -8.877573 -17.307747 21.592827 33.32983 -2.547107 15.516404 1.780856 39.086037 8.834894 -19.583603 2.4716794 5.1798835 12.91049 41.478893 -34.28005 -16.75401 35.70107 -27.691257 5.5525537 17.429586 3.490721 -22.2469 8.9635515 -12.0279255 13.182735 29.39214 29.609798 44.899662 -5.8311706 -33.443 5.539079 -21.18808 -14.616072 19.842987 0.12992917 37.599033 22.813774 -18.079779 13.41642 15.7983055 28.58336 4.2804937 -1.5936222 -7.429645 -0.88481295 37.813686 20.607368 -27.026985 -27.110289 -7.3585067 4.2865987 -17.49544 3.7247372 16.555195 5.643443 2.3277137 -6.9648066 13.443704 16.64985 10.798955 30.290161 -4.100262 2.5961158 -1.1139486 10.1352415 2.21992 15.0189085 9.687064 3.4670084 -13.064073 -3.616523 13.101592 18.038336 9.310393 -15.191618 -1.1466396 2.4611983 1.5244797 10.23331 -4.678225 -3.7352896 3.250872 -19.184336 -5.085364 6.1614895 -17.60177 -0.5576004 22.939205 -13.637551 -9.932108 7.0836916 -9.3133545 16.964458 -37.794525 -6.4458404 -18.41287 2.185625 -8.800567 18.105478 0.21197593 6.119093 -10.679976 -5.6000924 -1.3593246 0.77110755 32.5945 0.9856782 -18.533577 -1.2190553 -4.9110584 -8.786927 5.795011 -6.644351 17.062733 9.001977 4.70158 -12.715168 -8.781788 12.321879 14.317551 0.28730458 -7.1812687 10.741538 9.0536375 2.4344466 10.114979 -28.890705 -19.427444 -3.5425339 -3.4120686 -15.567596 1.2579297 -8.811174 14.560543 -4.0837255 7.971104 -10.065815 23.136377 -8.459996 -9.825799 -5.8966823 2.8661065 1.9749832 16.177647 34.831005 -10.8633375 -17.449982 20.32246 -2.8169384 -6.284889 -7.4699025 -5.877861 -5.535532 26.606016 -0.5046264 -1.464008 -5.571495 21.705097 12.915476 19.208189 -1.6350913 27.096008 -2.3127332 9.7359295 -27.018187 8.05605 -3.673925 16.908081 13.725869	Man-beta1-2-Ins-1-P-Cer(d18:0/24:0) is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)(1-).
6971285	-2.1951725 0.81175303 -0.8994178 -1.677073 -0.44522882 -2.9496176 -1.5661986 2.234831 -0.777235 0.95357615 2.1934505 -2.6771204 1.994709 2.4998186 0.9597578 -1.6446079 -1.7085912 0.39579022 -5.734111 2.3541205 -4.2367043 -1.7907511 -2.9096367 -2.2397335 -1.1261474 1.7739416 -1.3172837 2.4282405 -1.4083396 -4.6111326 -0.44670928 -2.8732007 0.3912174 2.3448775 2.3849142 0.17987153 1.103085 3.592769 0.7277861 0.80263305 -3.0559864 -1.9654328 0.36308187 -1.5037978 -3.8946347 -0.37959883 2.4134698 -0.23874077 -0.71384424 2.059409 3.1170425 -1.5849456 3.2415419 1.0696272 1.7356923 -0.69824266 -0.36190388 -1.8084532 -3.9647067 -1.227885 -1.7908081 -0.3375939 1.7625854 3.2483785 -1.8186183 1.6554408 0.27233374 -1.138926 0.78186977 -0.406692 -0.43800154 3.1308098 -3.0019822 -1.7753208 -2.553122 1.5067604 -3.2722204 -0.51837224 1.1186869 4.4064517 -0.14366096 -0.3652131 1.2604004 2.485601 -0.74111676 -0.7069627 3.7123907 0.55333704 1.5195012 0.37453085 -2.8160553 -0.22218807 -0.8426513 -1.422076 -1.7638947 1.480828 -0.3263843 1.0377432 -2.1322577 -1.4896952 1.3158885 -0.67129165 -2.2539709 -1.919962 0.08521411 -0.7512612 1.8426415 -2.521748 -1.391185 2.0182176 -0.85455745 -3.340342 -2.0631769 -1.5548233 3.4423878 -0.38539594 3.792019 0.9908789 2.8016274 2.396776 1.6155722 -0.41259778 -3.451434 1.1172694 1.6089667 -3.9474547 4.28274 3.428962 2.1725662 1.475687 4.8532753 -1.3296094 -5.0829325 1.4631763 4.4246545 1.9284453 2.0926936 -2.3904889 5.9468584 2.5528364 -0.5467577 0.20866773 1.6026114 3.355427 4.0250206 -3.5694234 0.86358607 2.2915764 -4.4238877 1.2573472 1.8118763 0.3177945 -7.473976 -1.3733608 -0.27337074 -0.80312055 4.0372086 0.7370456 1.9048969 -2.8508794 -1.2645147 2.5948753 -2.551116 -2.604508 1.2990639 -6.484106 4.189276 2.2710745 -2.0486279 1.166944 -1.1915191 1.5300288 1.9578221 -0.010452561 1.2087126 -2.8228161 1.9311619 1.2918795 -0.79024255 -3.6198087 2.5749948 -0.37697005 -1.3294235 -1.1932386 2.8336072 -2.7690227 -4.357509 3.2150333 0.78364253 1.4239876 7.4828773 3.8061829 -0.65383494 0.13406537 -2.01143 -0.38318643 0.49735367 -0.6601389 -0.0799671 -1.563829 0.8068905 -3.6105828 3.1046374 1.4219398 -0.9081219 0.99295616 1.1733965 1.1527798 3.0723138 3.3094385 0.2394921 2.1930082 2.1992395 0.5899855 3.3225536 1.7134647 -1.8555516 3.6440887 -0.10803792 1.2770853 1.6451913 -4.136787 -2.5736716 0.118217796 -4.740809 -1.3490865 0.08762114 -2.8742528 -0.24396111 -0.4268452 -0.63779783 3.1844082 -0.13270412 -1.245193 1.5203146 0.3462634 1.1047959 -0.5772772 0.9241576 1.4731606 2.3918757 -1.867873 -2.32028 -0.72299725 0.37112734 -2.227016 1.554219 2.0086398 -2.0424764 -0.16545093 3.2532756 2.4996943 1.108221 3.381433 -2.1207452 1.7078159 3.1102676 -4.911926 0.4406619 -1.5095716 0.22856337 0.123986 -2.4563885 -0.7275939 -2.0770583 0.41352394 -0.093388945 -0.22178638 3.6274614 0.15118808 -0.77659786 -0.83502376 1.8906387 5.450508 5.4804926 -4.7410674 2.6886969 1.2672154 -2.9443302 -3.1842504 -1.4935169 -3.5077846 -3.8961968 2.1424618 3.5783975 -3.2746084 0.24253434 -0.3819374 1.788784 -0.8602118 4.718788 0.6131153 2.8260217 -3.801368 -0.45653135 -2.550342 -0.43787783 1.5389156 3.042066 0.7181089	N(alpha),N(alpha)-dimethyl-L-histidine zwitterion is an amino acid zwitterion of N(alpha),N(alpha)-dimethyl-L-histidine having an anionic carboxy group and a protonated amino group. It is a tautomer of a N(alpha),N(alpha)-dimethyl-L-histidine.
11876106	-1.6221466 5.462373 2.454136 -3.8802333 -5.207749 -10.305035 -0.64754033 -0.2131963 2.423863 3.0704968 3.8196423 -2.6023798 -3.8527718 0.13713712 0.10650951 0.60430825 2.6744165 -3.4488397 -10.957941 5.741646 -4.8096533 -11.796706 -6.6819744 -3.2726023 -2.7629218 2.3124108 3.9747455 4.7042246 -0.22962701 -6.0700693 1.7351338 -6.1244917 -0.47552267 5.6526775 7.2168236 3.3526428 -3.0396814 5.7151365 -1.3500572 2.644046 -5.661809 3.2489634 2.6653328 -0.7604466 -2.7506115 0.7901685 -0.3022672 4.5540524 -4.4216113 8.376768 6.2965255 -1.3268102 4.460915 2.8648958 5.348922 2.5268996 0.79931366 8.023972 -1.7071996 -1.9403877 5.0443926 -4.6667852 3.001 6.7935643 -4.569543 -0.7930261 6.138638 1.8151171 -0.2047648 -2.5520463 0.66262525 3.6233475 -7.9869084 -0.6115673 -0.8240355 -1.6430124 -6.064677 4.1357226 1.798204 2.692747 -6.8511324 -5.4412923 -2.055985 3.2457893 4.6662974 -4.989653 4.023983 2.2462275 6.6297073 0.38464093 0.34663203 -1.1256933 -1.1628567 3.8740497 -1.8832825 4.9341106 3.6563418 0.7677195 -3.7821739 -2.1890724 6.1966367 -2.0539143 -7.532901 -3.8359926 4.1200542 -1.0901532 -4.761016 2.049275 -0.43746942 4.748623 -3.9955971 -0.89478385 -0.5529666 -0.40079165 9.251478 -4.364954 -2.6567438 3.5556087 4.916106 4.048542 1.7178448 1.8115494 -5.8643284 -1.3023119 4.6739864 -6.5288897 6.784973 8.475151 -5.0697145 4.6181965 0.8185417 5.3849993 -11.208438 7.591022 11.198557 -0.71156186 0.74578136 -1.0665352 13.780497 5.3763547 -2.1470633 -1.950779 -0.28357726 4.7792263 9.029317 -8.9015 -3.607732 7.851079 -3.3493207 -0.17302985 -0.31645203 3.5207553 -7.9700565 2.6274536 3.3805225 1.4538047 9.583806 5.5903425 8.530895 -3.3562045 -9.246853 -1.4536695 -5.0711923 -2.124461 0.9738566 -2.7923086 12.453857 2.860354 -7.2296066 1.1953119 2.353521 5.676168 4.7965956 -1.6033556 -3.0529783 0.5706174 11.02126 10.948297 -2.5261998 -3.413743 -3.4744043 -1.7840809 -7.5926876 4.3634295 1.3265008 -0.18968749 -0.8489351 0.044727847 3.6892927 1.785213 5.826906 4.815634 2.5866563 -0.063220985 1.1484604 4.153673 6.014911 2.1203961 1.7626119 0.13529822 -0.75356877 1.346754 3.654343 6.8339524 3.0187676 -0.8501889 2.9608839 -0.753156 2.0425258 3.561694 4.283889 -1.4681752 -2.5276027 -0.62692386 1.1480702 3.497953 -3.487842 -1.4577743 3.8944793 -0.17783707 1.0166707 1.4285984 -2.4517593 6.439409 -6.75284 -2.9398997 -3.2695096 5.1569304 -2.4350162 4.7357974 0.37473017 1.5821285 -1.2071099 0.110008925 2.3503006 -1.685981 2.8670828 0.43247604 -7.2649736 -5.966811 1.2063577 0.6969185 -1.9226117 -1.9434179 5.407835 -1.4099674 -1.6608789 -0.5388866 -3.3941815 -0.34931093 5.9368377 1.9327635 -2.3985314 5.022848 1.0638583 1.3677866 2.575257 -4.081649 -0.9590732 1.6743209 -1.8205785 -4.0973663 0.8235316 -0.14286734 0.33426487 -0.8874631 3.6963122 1.8710052 7.077871 -4.2896094 2.050216 0.71945906 -1.9669645 2.530779 7.471734 6.5619564 -1.256989 -2.8711789 0.63074565 2.5578194 -2.6828966 1.3872607 1.7987735 1.2839799 5.8827863 -4.540369 -4.402502 0.9111551 6.3631983 1.7811573 7.371302 -6.6442785 11.543461 -4.649384 -1.905554 -11.896622 -2.3447838 -1.9846075 6.3157883 4.2355475	N-acetyl-alpha-neuraminate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-alpha-neuraminic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-alpha-neuraminic acid.
5560	-2.7770631 3.5158248 -5.2899714 1.9750296 -0.9558903 -3.8082445 -4.552426 -0.62941384 -1.3033166 -1.5517399 4.812673 -3.570625 0.17494047 1.8303471 1.2188007 -0.12875903 1.5598602 0.46720895 -9.937904 4.3637958 -7.1577415 -2.8755105 1.6194569 -2.7613149 -2.024965 0.49961084 -2.8485813 2.7723615 -2.36271 -3.3306365 -4.819716 -2.928489 5.7219825 9.363575 -0.0884351 4.737524 -0.23387134 1.4409038 1.9818223 -0.98448545 -1.120945 -2.984717 0.5057604 -4.069116 -2.4498653 -1.7506987 6.7792807 -5.3774714 -3.187793 1.190582 4.290056 1.3374631 6.2074447 4.0867205 0.20384067 6.2249823 -6.217276 -1.9779178 -4.453416 -2.6001546 1.1359459 1.1630652 1.0048525 4.144964 -4.3622913 1.874127 3.1005092 5.365628 -1.0589758 3.1992643 2.2647672 5.688237 -1.0407565 -3.9064531 -2.0993652 -3.2063844 -3.049031 5.913582 10.410689 9.946075 3.9106374 -3.1567578 0.55641127 4.861985 -0.9177365 -2.8527136 -0.7424144 2.3056731 9.327774 -0.6278249 -1.1002481 -4.909347 -2.718842 3.131396 -3.9777436 5.954089 2.9653141 -1.4607003 -5.381646 3.5505526 1.428764 -2.6436427 -6.824323 0.24858469 4.546135 -1.1256462 0.750816 -1.5501156 -0.5837206 4.543779 -5.0760684 -3.0623188 -0.8575569 -3.0162213 2.5809586 1.0024898 1.7575698 0.32513726 -1.0485632 5.5354233 2.0039492 -5.293551 -8.46473 -4.8570313 5.7363667 -4.034296 8.18132 0.101684645 1.4543636 4.2551446 4.735958 -5.2209086 -6.128399 5.5554543 7.928711 1.4254379 3.3129368 -4.4176164 2.0308275 3.2532651 -0.5986819 -0.68564487 0.9930809 1.3439908 7.979729 -2.8418639 -6.184732 6.7608347 -2.9763877 -2.1996372 5.0276937 -3.2373357 -4.579177 -0.8873692 0.015975587 -0.25793993 6.7705035 -0.8491614 -4.130389 -3.6405206 2.263033 -0.41260102 -8.207555 2.5397828 2.2381938 -6.328367 10.042163 4.0705132 -5.7360826 -3.7572498 -2.2320075 -0.32891658 6.8790607 -3.6752472 3.416248 -2.7929826 4.537258 0.24738021 -1.4858859 1.4684923 1.6528409 3.837424 -3.4757128 -4.3128834 3.961422 1.6536809 -6.3045206 5.252829 2.7545362 -0.19043395 8.958803 4.046749 1.7327597 -1.0901351 -3.251328 -2.4561446 5.9029984 -2.2130783 -1.5209726 -2.0354602 1.2192223 -9.573492 6.0350266 3.6915102 1.946663 2.5135608 -0.8173176 -2.4068737 3.2698336 3.0617568 -3.6650739 7.375218 3.6195562 1.8977869 7.9781647 1.0774006 -1.749257 1.5165752 -4.2873054 2.119751 4.3369102 -10.537717 -3.3537157 -2.7148447 -5.3752985 -5.3241463 3.4160209 -8.054248 3.650124 -1.2095046 4.187284 10.6211 3.4058888 1.4835869 0.16542691 1.5699807 0.22007401 2.8135798 -0.34586218 2.2471385 1.5165417 -7.974624 -3.2889783 3.858965 -5.359332 -3.4770467 7.2682004 -0.103746325 -6.182852 -1.4332283 1.34566 4.536199 4.605001 0.49352968 -5.7321606 0.09411086 2.8638134 -2.3750808 3.0874639 -4.225176 1.0428061 -0.46252787 -2.6826434 3.0561748 -4.5082793 -4.862977 0.019743562 1.6037073 3.8748257 3.5399094 2.1167347 -3.684022 0.09766685 8.557539 9.326524 -6.6796007 2.4936452 4.818619 -1.2203453 -3.8882484 -8.450494 -6.787435 -6.016927 6.8789616 7.257386 -3.64518 0.77612674 1.7697566 3.7022235 -0.4488989 5.1254244 -1.1108503 4.9559517 -4.640043 4.248251 -1.1199633 2.3412783 4.198539 1.9814419 0.30928415	Trichlormethiazide is a benzothiadiazine, hydrogenated at positions 2, 3 and 4 and substituted with an aminosulfonyl group at C-7, a chloro substituent at C-6 and a dichloromethyl group at C-3 and with S-1 as an S,S-dioxide. A sulfonamide antibiotic, it is used as a diuretic to treat oedema (including that associated with heart failure) and hypertension. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a sulfonamide antibiotic.
260552	-2.6904109 7.671804 -5.8427253 -4.910936 -3.4140778 -6.9899263 -6.1640496 3.6040556 -2.119306 0.40005332 6.638027 -8.337614 1.8038265 11.26151 3.822259 -3.4274664 3.918025 4.9846087 -12.095791 2.2799582 -3.0978367 -4.73841 0.46000856 -5.0161705 1.2713358 -3.8468616 -1.7861362 9.217641 -3.2079017 -6.8304915 -2.3354692 -0.58661276 1.9899598 3.2347918 1.9236314 7.351668 0.49848092 -0.12525392 -0.2151256 -0.3208749 -0.09008773 0.665719 1.7084605 -9.67203 -1.9207025 -4.2845793 8.716254 -4.304859 -0.13319135 3.270453 9.782225 0.8279712 2.022482 6.4529824 -5.247942 0.6033797 -4.7069387 -7.9517527 -3.3483014 -0.6615607 -3.6875255 0.67354906 -4.377967 1.5151199 -4.220875 3.1033366 2.0076158 5.968987 -5.025507 9.426337 2.3003902 3.1815696 -2.1089718 -0.91410625 -1.525956 -5.6930776 -7.256151 10.990232 10.926807 14.078023 1.0089736 -4.1661587 2.1729217 3.273653 -2.7011533 -0.8616598 2.2884471 -6.2701445 11.556777 -5.6140127 -1.6366911 -8.168621 -2.1237478 0.87854296 -0.68687075 4.268071 2.221098 0.6367612 -6.506186 1.0903411 -4.252958 -7.36776 -9.755283 -3.4524722 8.818122 -0.8105045 -0.36181778 -4.273788 0.43688992 -0.8028718 -4.3817396 -7.5448728 -5.3118515 -2.5871627 8.145131 -1.9715856 2.8200138 -1.8007798 2.5753617 8.628483 3.3165243 -1.8666483 -8.5306225 -0.9815505 10.35812 -7.1819634 8.144955 5.41781 0.18253621 1.8126203 8.076357 -0.35331562 -9.65285 -1.3018963 12.136592 5.2017217 -1.8619871 -4.9691877 1.7744762 11.017114 -5.2439256 -1.2168703 -5.904368 5.249497 10.569123 -6.5839443 -5.0221996 0.10282394 -7.5249953 0.33415458 12.683725 -6.530634 -20.700047 4.8075876 -0.9254017 -2.0367355 6.2940598 0.7818721 -3.9819343 -10.687471 1.5147265 2.8407848 -5.590382 -2.7164774 6.249566 -3.6850665 12.590939 4.0632186 -2.296675 -7.3284817 -2.1829674 -0.37840253 6.521987 -3.6087582 0.027333423 -4.693923 5.8757176 0.10303553 -5.053938 3.3467317 6.9967494 -2.648261 -9.005772 -4.4802914 2.1651046 -1.4291508 -9.891942 9.707483 -2.5288093 -1.8171269 4.822286 2.3291557 2.2276828 -4.144349 -9.060636 -4.991935 6.749001 -2.267926 -1.6501241 -0.1669339 0.7243366 -14.406901 2.121166 5.1228027 1.8701757 4.371962 0.3625328 -7.09913 8.5175905 0.8293671 1.1767683 13.062115 2.9751928 4.484877 5.4759808 0.39372504 -1.3638104 5.176516 0.047960617 -3.1283836 1.3562398 -11.007321 -3.287474 -2.1145945 -9.241673 -0.35857344 10.497913 -4.867086 2.5564287 -7.6407576 4.8157773 10.984996 5.4013433 -4.249141 -1.290561 -1.6429338 -3.2098336 -0.5997428 3.837354 -4.1788626 -3.3377228 -10.311783 -8.71639 0.541302 0.62926775 -6.7560263 5.456882 -1.9443197 -3.9941778 0.3547924 4.955327 7.0041056 4.151945 -2.3595836 -2.3849077 -1.0143899 5.3465657 -5.054551 3.23399 -6.689296 -0.2590846 -8.415558 -9.000081 4.450236 -5.806188 -0.2794628 3.0125153 3.363215 0.13035986 3.9355345 3.698339 -2.2757804 0.19883874 13.884314 11.244946 -1.4654166 6.4130816 5.514995 1.0048859 -4.528099 -12.76997 -9.999697 -6.9539447 10.056143 8.089253 -5.924911 1.8526701 0.12866402 9.6829605 1.7593627 -0.15658952 2.8310132 9.026047 -3.4459426 1.8093159 -8.282443 5.5265117 0.3405093 1.1616929 8.885476	Impatienol is a hydroxy-1,4-naphthoquinone that is ethane in which one of the carbons is substituted by two 3-hydroxy-1,4-naphthoquinon-2-yl groups. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor, an antipruritic drug, a metabolite and a cyclooxygenase 2 inhibitor. It is a conjugate acid of an impatienol(2-).
71296186	3.7272353 2.9089098 -4.0146794 -1.3701334 -3.225211 -1.3365692 -5.3425493 -0.4553789 0.34987873 4.295519 0.9494658 -3.6683235 0.75969577 11.6226635 2.263494 -0.066975236 4.2113743 -2.8584228 -4.584459 5.8032594 -5.5497365 -4.554046 -5.263899 -1.8660704 -3.6221375 1.8244295 -0.037065037 8.98435 -0.072647884 -3.2472632 1.7794082 -0.8486629 -0.97005844 4.352602 7.262112 0.69925165 0.9530682 1.835331 -3.6346474 0.99971163 -2.6984198 1.6823499 6.5517817 -1.2240576 -0.21169594 -4.0264354 3.814071 -2.876781 -0.12593554 4.6462836 5.193209 -2.9518518 2.9789112 0.3219991 2.2325182 2.4229302 0.40916187 1.5809745 -1.0903513 0.38650566 2.428334 -5.2014184 -1.4689234 5.279483 -1.731132 -0.35147634 0.16930294 4.6777916 -0.72956705 -2.0243409 -0.04806988 3.5961704 -3.3562808 -4.6308465 1.4896076 -3.1579492 -2.0856538 6.1861115 5.2460313 4.7826357 -1.3911798 -0.24845749 1.7706184 4.4973483 1.9246498 -4.2232203 2.9368567 -3.789617 10.3026 -4.652233 -0.59232616 -0.8576581 -1.1138883 1.0941415 -1.7936574 4.0575285 -1.0621107 2.8599877 -3.6508865 -0.2809935 0.80805075 -7.617412 -4.928631 0.47480193 4.2361336 -0.05039175 -2.5278285 -3.2047508 -1.9400537 0.9299177 -2.278771 0.05492887 -0.6463607 -0.64226496 4.1336985 -3.491168 1.5668894 0.74442023 4.307118 3.9005926 1.9178338 1.1825788 -1.3959157 -1.1417664 4.1828938 -7.214253 6.3820243 2.3987062 -2.0029838 4.8321676 5.4796596 2.737073 -8.128963 1.0349308 6.140598 2.245237 2.0261989 2.8604405 5.1345587 5.884366 -3.4527621 -0.42796904 -3.031314 1.9593987 1.571275 -4.667926 -2.051579 2.2076898 -4.157104 0.57309556 -2.5290155 -3.2471693 -7.173121 3.0815997 1.9193501 -3.128917 3.3065138 2.6729991 1.86703 -3.2103825 -3.2586317 0.5342258 -4.0537314 -2.7276413 -2.5836704 -1.1764628 2.4216537 1.7503603 -1.6328466 -1.7399111 -0.8917439 2.9367714 1.6793766 2.027777 -1.6575754 -2.3201404 -0.80872804 6.041077 -0.89873135 0.5568669 2.1752775 3.7804368 -2.034868 -0.72294486 2.6181371 -2.7198703 -3.0363603 1.995956 -0.09052673 3.540891 3.5346127 2.7259545 1.5732791 -2.2348115 -0.23709682 -0.48246905 1.018738 -0.8602253 1.7552136 2.5170329 2.7026806 -1.8019375 3.0459387 3.910915 0.24207452 2.0317883 2.1977847 -2.5530553 1.495818 3.6098247 1.8212259 -0.30800197 -2.0400412 0.15250525 -0.59628814 2.5456386 -0.23637122 -0.83065224 -0.6019553 -2.8237987 1.3766725 -3.8937898 -2.5174575 0.7584313 -2.1009543 -4.320093 -0.96023756 -0.05914808 -1.2252513 0.3207305 2.2346528 1.2031978 4.0720563 -3.098456 3.505095 0.7969531 1.7367678 0.9189365 0.9606378 -3.6172419 -4.5421605 -1.6477469 -1.3634189 1.3272744 -1.7946218 -0.69927806 0.5273073 1.7505 -1.9638357 -4.15773 0.25508857 3.0309563 0.98094946 1.8864508 0.60907364 2.4086616 3.6593492 -2.760231 0.91283953 0.72691065 -4.480335 2.7220917 -4.941438 -0.81516457 -5.9203606 -1.7405452 1.002176 -1.4889041 0.80709064 2.5935614 -0.4078996 -1.0739381 -2.7079144 3.5208082 2.0963488 -5.1552887 2.0233948 1.3500211 -0.2728833 -3.252147 -6.490034 -0.68338424 -1.4046203 2.7502756 2.5476685 -5.66603 -4.847882 -0.07267302 2.2966125 2.5801053 -0.736807 -0.8466226 6.911865 -1.9820304 -3.263319 -8.558937 0.8895254 -1.9114095 -2.4084527 3.8458595	Kunzeaol is a germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10 and 4-5 positions as well as hydroxylation at position 6. It is a germacrane sesquiterpenoid and a secondary alcohol.
4201	2.484884 5.3877416 -3.2180567 -1.7591575 -1.0040287 -0.10916987 -6.954737 3.2207894 -3.0250385 3.9820418 4.9673657 -6.422375 -1.5312202 6.106103 0.12043766 -0.887439 4.5741663 1.1134133 -4.7461996 2.6384366 -2.8868203 2.1510844 -6.7863436 -2.6424036 -1.5125093 0.41859284 -0.27127293 5.3303523 -1.2652463 -2.507119 1.724268 0.9346233 1.0054903 4.623934 3.968604 -0.91839385 1.7136741 0.13939682 1.165621 -3.1936133 -2.9653156 -0.08035067 2.7630482 -0.51766986 -1.8480176 1.0664749 3.5829637 -4.0553155 -1.3027961 -0.08286419 3.3885024 -0.930882 0.56455815 -0.13315134 -2.104369 1.8510818 -1.9682049 -0.94485784 -3.524638 -2.1385155 3.7208061 -1.6640432 -0.8284745 2.5529835 -1.0891972 0.3317967 -0.77770805 2.3392146 -0.86044 2.0034008 0.5398567 0.27010897 -1.6363528 -2.2315385 -0.016602948 -0.7424719 0.85016394 6.655382 4.9700174 4.469764 -2.7065208 -4.3082433 -0.22191834 4.7079115 1.5987598 -2.9141214 0.8923937 -0.6573199 7.710913 -4.907051 -1.1840473 -3.7105556 -1.2794402 0.26989368 -2.7404897 4.4708962 -2.8949049 -2.2947838 -2.8180556 2.0439851 -0.2986566 -4.724055 -4.8686943 0.6308856 3.0336251 0.7445283 0.35785604 -0.631525 -1.5737276 3.0220942 -1.7498889 0.025732428 0.037544243 -0.7253078 8.052386 -3.3838573 0.1542804 0.11425206 3.556653 4.9900975 0.051075667 -1.6538824 -4.2516303 1.1887983 3.2623124 -2.9043968 7.0130615 3.2107184 0.9130665 4.0724144 2.40349 0.9953829 -8.637971 4.7317166 7.4716196 0.62856436 2.0816176 0.46968317 2.63825 4.141724 0.0664141 -1.0514991 2.5925653 4.0441394 2.7722142 -0.27495068 -5.374119 6.7068977 -3.0951009 1.3066044 2.6027458 -0.3188138 -3.97522 -0.31319308 -2.5692463 -0.92646813 2.6775138 1.4782718 1.7658572 -3.3914351 -0.418021 -2.8647666 -8.005644 -1.9676039 0.15264232 -6.1801553 7.642176 3.2687204 -0.20909669 -1.8630898 -2.8253202 -3.043654 4.808248 -2.3258255 1.5550029 0.26597995 -1.8118007 0.91987205 -1.5385011 2.048809 2.6671727 -0.95127326 -1.5259717 -0.5792308 4.1932077 -1.1752338 0.21950188 1.3313522 -1.5501242 1.1980355 6.5185194 -0.115991294 1.8282657 -0.6436349 -4.3715577 1.1992058 -0.85504615 -2.8107257 0.9520326 1.036655 5.978538 -2.6824908 0.7596419 1.7803868 1.5545164 3.7704785 2.1413138 -3.019954 1.7125058 3.727032 0.76850194 2.8201013 1.7168998 4.037135 4.7620754 1.130768 1.8233166 -1.0180405 -3.6914873 1.102838 4.682633 -9.1417 -2.8091192 -4.1040506 -3.6298273 -2.0196104 0.23679274 -5.6314416 0.017179288 -0.50152355 -3.2498755 0.94272757 1.4737663 0.35896015 0.32964978 2.3696353 -0.0831667 1.2829639 2.365068 -1.9405292 0.124087945 -7.09051 -6.1883883 0.8864703 -4.039272 -0.6979541 3.3069034 1.4543931 -3.0898705 0.8043454 5.9247546 3.0545151 6.5157824 2.0083647 -1.8970218 2.888401 2.0627449 -5.3094373 -0.17491382 -5.7950306 -2.9178653 0.16386901 -4.621024 4.053852 -4.407386 -1.2674329 -1.7998493 0.057889313 3.15934 4.961626 -0.2640662 0.53425264 -0.38815033 3.34738 6.792763 -4.6347013 -0.17750634 -1.3913832 -4.283766 -2.732014 -3.706654 -3.1929312 -2.7850022 1.4639014 1.937067 -4.011187 -1.0097687 -1.4493724 0.77741915 -0.36287612 0.08551892 -2.0200808 4.191877 -1.8831404 0.5118183 -4.683577 0.7292258 0.25991228 -1.9626825 1.1981028	Minoxidil is a pyrimidine N-oxide that is pyrimidine-2,4-diamine 3-oxide substituted by a piperidin-1-yl group at position 6. It has a role as a vasodilator agent and an antihypertensive agent. It is a pyrimidine N-oxide, a member of piperidines and an aminopyrimidine.
5281659	-3.4452255 5.1567206 0.63314927 -2.21053 0.75787497 -15.915147 -4.1306343 2.6760876 5.907119 2.1357367 5.7217126 -10.017484 -4.398973 13.9534645 9.061554 -1.4617296 8.354363 -3.4112995 -21.909946 8.873982 -5.8092074 -11.757344 -3.7578676 -7.534793 -1.31704 0.31341848 0.028630517 9.11515 -1.5998912 -3.8369431 0.2852314 -1.3321762 5.9506807 6.2856812 8.227035 2.9661489 -1.3361971 5.646809 2.4453855 -2.050079 -5.7586637 1.6859584 -2.0887623 -6.119106 1.7550149 -0.98144656 6.931352 -0.26509026 1.9757338 15.525613 7.907761 -1.0390104 5.9366956 3.9408274 4.02413 2.3709035 -7.8515115 -0.9672773 -3.9460847 -2.2701101 -1.3348095 -5.2159615 -1.4494164 2.5469542 -2.9350822 -1.4418988 2.3460915 4.345112 -1.9890646 0.760998 3.5709615 -0.07690868 -3.3509665 2.9761658 -2.195472 -7.3921747 -12.056126 14.851805 7.035885 7.1634045 -1.7932832 -7.668143 -1.8884368 0.813364 2.7451844 -1.4279346 3.0516562 -1.134372 11.271271 -5.809556 -1.034844 -6.6694393 -1.1803124 0.427482 2.0391183 -1.3562503 4.9951806 2.201616 -4.736646 -0.92286885 2.9432144 -7.1420627 -12.504991 -1.2755773 9.560248 3.6236615 0.16431263 -2.2752283 3.7611 -1.4286193 -7.493881 2.0247312 0.65752566 -0.9659338 13.567112 -8.442667 -1.6027293 -0.5345241 7.466862 10.352111 8.399571 2.0589256 -10.658257 -4.636423 8.695452 -13.456472 10.030738 8.226603 -10.500697 5.0852838 1.5330526 3.232655 -11.167098 6.2142563 18.984224 7.669367 0.807269 -5.63947 9.013617 13.444375 -6.44545 -2.826989 0.27490073 7.4419403 18.648375 -7.4564295 -4.043865 6.7700105 -10.399708 0.8854522 11.831922 -1.1635615 -16.96088 3.7244577 -4.7254834 5.820598 13.0379505 5.0139017 6.9429793 -9.1335335 -9.3828125 1.2812349 -4.2084246 -4.53464 11.277865 -3.7724805 21.54843 6.462713 -5.3749404 -4.487871 2.795818 7.07727 9.289332 -4.0810337 0.35041738 0.6765435 8.263008 4.885359 -4.4872336 3.5185018 -0.6911006 -1.727715 -12.625665 -3.099084 3.7993014 -4.020771 -3.0016713 -0.5427572 0.98214746 1.2367287 7.558348 1.085947 1.1628213 4.1235247 -6.97562 2.9372776 3.8230155 -1.8534385 -1.7774835 -1.7021666 2.2474165 -8.01728 4.332955 8.103341 0.748271 -1.2981341 -2.8780682 -2.138473 4.0599065 5.124857 -1.3688304 4.3516636 -3.9561691 -1.8555422 1.2234474 4.1786866 -1.7255746 4.735975 0.14178473 -6.8622355 0.22678687 -8.2154045 -4.4865613 1.7062827 -6.0870824 -6.5043883 3.2131155 -1.6984539 4.3680387 -3.9689004 4.449171 8.81923 3.8085878 -0.17270672 -5.8173037 -0.8592408 2.986726 1.5278589 -5.719921 -5.2032576 -0.67526394 -7.183236 -5.5064487 -0.3848877 6.4485946 -0.0858312 3.2819552 -3.134023 -3.1663377 1.268089 2.9252102 6.9038744 0.02404809 2.778317 -0.5839373 2.6610305 2.3436131 -12.215817 -1.2519338 -4.606487 -3.27219 -7.440773 -2.8839405 4.7887654 -6.4949965 -1.6964409 2.293082 1.7858819 4.4635215 4.6461663 5.150683 -2.6707973 -0.9067696 10.6645565 14.769694 5.2842603 4.17342 1.6396244 4.841397 0.6986681 -7.463445 -7.744397 -4.2594986 4.9809217 9.023245 -8.823323 0.00029961765 -1.9670094 12.615807 3.9857821 1.6234279 -1.3755236 14.042971 -2.1146553 3.73002 -9.2499695 2.0332234 -4.208539 6.162302 4.4370055	Norswertianolin is a beta-D-glucoside that is bellidin in which a beta-D-glucopyranosyl residue is attached at position O-8. A natural product found particularly in Gentiana campestris and Gentiana germanica. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a metabolite. It is a member of xanthones and a beta-D-glucoside. It derives from a bellidin.
6723	-0.9699521 3.0212643 -1.3043027 -2.81721 -0.5888004 -2.3795323 -2.7941058 2.6080341 0.86577755 1.0626247 2.3567388 -4.173552 0.74574536 6.17804 2.4952078 -1.1429739 3.1445146 -0.28265134 -7.2998433 3.1348176 -2.1556125 -4.1382246 -0.91885227 -3.9006145 -0.6559287 -0.3349772 0.9338526 4.749091 -2.1278448 -2.3194406 0.9432236 -0.5765777 2.423276 3.2453434 2.1130114 3.907104 1.1872784 2.5245657 0.4675238 0.4885895 -1.9674199 0.63978755 0.016341655 -3.2738943 -1.388225 0.051670738 3.4436464 -0.8447584 0.6423153 3.6263595 2.8984888 -0.95553863 1.8514469 2.7980983 0.5401012 0.13216242 -1.7799394 -1.9364843 -1.9571563 -2.0353107 -1.096685 -2.811202 0.712568 1.6438886 -1.9264941 0.6943674 -0.13795769 1.6153121 -1.0266621 2.0120187 1.384081 0.25783932 -2.3546221 -1.937005 -1.9163967 -0.87346935 -3.7109303 3.488121 4.0130286 3.822843 -0.14333963 -2.2493117 0.6757236 0.8556162 0.19091238 0.060468942 0.4491371 -0.14367902 4.3974533 -1.8795758 -2.2180543 -0.9923591 0.5258525 0.17703749 0.6063853 1.3569094 1.4454159 1.2924517 -3.0935137 -0.013008878 0.74460244 -3.6242373 -4.3676085 -1.4168576 1.2072451 -0.62979454 0.13421294 -0.26258552 0.49593458 -0.18431568 -1.3028934 -0.15560758 -1.5545994 -2.700827 2.6823912 -2.471535 1.9518281 1.3853792 1.4207586 4.6989517 2.357455 0.14392217 -3.807631 -1.0971915 2.6856198 -2.7442946 4.902992 1.647276 -0.81683123 2.0817008 3.1326284 2.0460377 -5.929466 1.9364675 6.16183 2.5037665 0.25408837 -1.7870162 6.9141545 5.649407 -2.3866448 -0.73191804 -1.8858318 2.7534742 4.977544 -6.4529233 -2.1157815 2.2956238 -5.054245 1.231302 3.3391294 -1.0676334 -7.9791956 0.89548665 -0.95845526 0.112537205 5.195822 2.3886828 2.2402756 -3.7520127 -2.9445636 0.5450538 -2.4313931 -2.086023 2.8253465 -3.821238 6.4262776 2.3036067 -1.3309724 -0.6178622 0.20992199 0.35561153 4.6171746 -1.6331444 -0.38976306 -0.33899382 3.24581 2.440228 -0.72929597 0.00033670664 2.3886697 -2.010342 -3.0571294 -1.0550371 2.616464 -1.9147387 -2.5410783 1.8656262 -0.2798846 0.53880566 4.5172153 1.6459026 0.060872063 0.046983004 -2.5683029 -1.0485924 -0.43963766 -2.342914 0.123625584 -1.2490648 0.35715368 -3.3471584 1.1214015 3.1127598 -1.724614 0.8956664 1.4785403 -1.2314359 4.4781594 3.3560822 0.2626276 3.6871052 1.1752658 1.2445952 2.1738565 0.34053987 -1.3378843 2.8101664 1.6421645 -1.5937669 -0.25573668 -2.294877 -4.268681 1.9244032 -4.0369635 -1.048648 2.7418137 -0.6670345 0.873794 -3.0560973 0.64425164 3.9920938 -0.59430593 -1.985633 -0.333794 0.42543823 -0.56058824 -0.111385494 0.27089575 -0.25953406 0.12339331 -2.8336692 -2.4923275 -0.31161544 2.3340912 -1.296353 2.1649184 0.9573894 -0.748311 0.3767675 1.4225403 2.274681 1.6121266 -0.2989814 -1.7849036 -1.3834987 2.2344866 -4.0089593 0.8120626 -2.8387961 -1.1442035 -3.7286758 -2.23778 1.4726038 -2.6906388 0.15584533 0.9201489 0.9837296 -0.099331126 0.8261474 1.348801 1.1420622 1.4165057 4.66413 4.4144516 -1.8548691 1.5177794 1.3605267 0.30927688 -0.42024845 -3.0235174 -1.2447157 -1.3767139 2.1951783 3.2585437 -3.8653188 1.3633714 0.46257102 1.8516529 -0.2321508 2.2177508 -0.27504498 3.477085 -1.4863546 0.071171165 -3.9896138 1.3430257 0.7189723 1.6785688 2.398401	4-pyridoxic acid is a methylpyridine that is 2-methylpyridine substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. It is the catabolic product of vitamin B6 and is excreted in the urine. It has a role as a human metabolite and a mouse metabolite. It is a member of methylpyridines, a hydroxymethylpyridine, a monohydroxypyridine and a vitamin B6. It derives from an isonicotinic acid. It is a conjugate acid of a 4-pyridoxate.
119058193	5.3215413 7.1822085 2.3871596 -4.601962 -1.217948 -8.801978 -4.1053066 3.394066 -5.6591215 6.472218 9.139848 -7.550164 2.687061 3.130063 1.4019948 -6.091233 3.68654 3.8391793 -13.766975 4.0181165 -4.5722013 -5.241105 -3.7526937 -9.461351 -5.760006 6.457562 3.89041 12.633998 -5.1676607 -7.212227 -1.609549 -5.5995398 -2.4921308 6.040789 12.389237 5.125857 -1.9471672 8.695361 -0.5007609 5.6090245 -1.171824 -5.649248 0.5979221 -0.26649195 -7.9993467 2.186143 -0.9843235 1.7284651 -2.004723 4.107042 7.212432 3.9105725 6.2291794 6.0399885 3.362279 -3.863792 -0.9075485 0.3645841 0.32945934 -3.9375682 1.4636118 -8.139578 -1.6311679 9.433017 2.4447598 -1.342088 2.9529521 0.8237667 5.632088 -9.172614 4.757486 0.03298126 -6.656309 1.9532522 -1.0950812 0.66191864 -6.553604 7.904878 1.3017213 3.7211175 -4.736057 -2.058465 0.17474884 8.757216 2.3238235 -1.3828726 -0.61068517 1.0795038 8.321008 -5.8808813 2.4033847 4.53881 5.828251 -1.5752299 -2.3308184 0.1564891 0.83075523 0.42073599 1.2782995 2.1192899 4.422744 0.68579584 -7.019247 -1.6579183 -5.322285 6.069504 -0.7641162 -0.53324056 4.223794 7.831804 -5.7582774 1.380975 -9.453036 -4.0646553 1.5251467 0.6682724 -4.9762506 4.040157 6.8071866 9.380843 13.142111 0.5319044 -0.7534499 0.37173742 7.35944 -18.530228 10.003087 11.0482235 -3.9710045 8.154755 9.232356 -5.801612 -5.431554 4.6609244 9.426278 -3.9766076 3.4149702 1.897503 12.386415 4.7750554 -4.0241666 0.10921268 3.2466502 6.457922 10.944906 -12.459439 -4.3066726 9.738929 -6.628808 -0.5421984 0.04076644 -0.2034922 -9.878883 1.8481069 -1.2658199 1.8562801 2.6958277 9.653034 14.155621 -2.1316757 -12.526852 5.5497746 -2.58128 -6.1256027 7.6282005 -1.1633759 6.5622716 9.780768 -4.555228 4.895006 0.6835423 9.346078 -0.5298429 2.2784557 -2.961998 2.1117744 12.785595 5.5824523 -5.205062 -6.28986 1.6598057 2.916568 -7.068273 -0.5938004 6.029204 2.6248767 -4.186754 -2.1713216 4.6709404 6.545334 4.0086927 11.269759 0.7382131 -1.6987225 0.98917675 6.614469 5.2975955 3.6798215 5.9523554 1.6576654 -1.759053 0.6260597 2.8073988 2.8842914 4.1844463 -4.558314 0.36461383 -4.4799 2.3399878 -1.0636193 -2.2861624 0.47968394 3.7662554 -8.828547 2.4339194 -2.1436543 -0.9423096 -6.418682 5.5559525 -3.5759976 -2.2058282 6.3201547 -4.4307585 5.495569 -14.2618065 1.2744341 -7.9793 -0.34541583 -3.91271 5.8439937 3.718993 1.9130158 -0.113122344 -4.210889 2.9227357 -0.98472387 10.508127 -3.8262377 -7.750773 -7.346438 -1.9711848 -2.141633 0.5653569 -3.6140378 2.1526423 4.7272997 -0.6189341 -1.3165944 -3.9156792 7.1447706 8.319201 2.8907018 -2.2641113 2.3826048 3.4156473 -2.0154574 8.270918 -4.2224145 -8.842962 -5.0158753 3.516244 -6.7460213 -1.5684913 -3.025728 2.9011815 1.9586253 6.8413634 -2.743398 8.899438 -2.524423 -4.9000463 -1.625332 2.4757814 2.5930617 2.046511 11.348594 0.8127246 0.15433879 5.3701034 -3.8371983 -6.417161 3.5485706 -4.023453 0.43200687 8.4643955 3.5430343 -0.37547156 -3.4583437 9.351373 5.1707063 7.3260665 2.1034858 7.162008 -1.3160893 2.7835944 -3.7399068 1.1717788 1.2161336 3.7676451 3.868836	(12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (12S)-hydroperoxy-(14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid.
44229096	1.5154724 13.39655 3.2215447 0.9048437 2.6553133 -22.385912 1.3397332 6.7322416 13.704771 3.4688752 4.1515884 -8.480169 -7.8163347 13.145933 3.303421 -4.772487 4.3777933 -3.3032076 -25.768412 12.602129 -10.641709 -14.554065 -13.061859 -5.6018333 -11.31995 1.5937401 -0.45163873 8.252058 -1.7142289 -8.817931 -0.6513197 -1.691916 4.1032314 8.940467 18.22621 2.067142 0.38718054 9.226575 -0.2626256 -1.6293148 -10.725632 4.950256 -1.8083655 -3.5957825 -7.748025 1.6131176 3.3413856 3.9675455 -1.1477438 11.051051 13.952942 -3.664496 8.825922 3.524722 13.765317 -3.9960065 -4.112572 0.5558512 -8.309825 -3.2743073 3.811718 -5.7430506 3.044818 5.97975 -4.995861 1.3058648 3.7351723 4.6002626 2.8739479 -6.8769107 2.7563157 6.1806965 -10.89124 5.335626 -0.24119031 -3.6018734 -16.717491 11.514179 0.9842852 3.9560025 -5.4188814 -10.853772 -2.2952135 1.6803322 0.12160252 -1.4322118 13.128861 5.9123235 8.663426 -6.0412006 -1.7526609 -2.117286 2.3028708 1.6484008 -5.4340434 -1.7901622 11.323165 0.6348574 2.2173603 -2.367739 7.014566 3.2410238 -15.025671 -1.331247 6.758321 0.71503913 3.0401158 -1.1890439 3.3252103 9.375991 -10.192631 -0.5967305 0.65390766 -2.0947125 16.881704 -4.618549 -2.7179627 -0.5826988 12.321281 7.9127765 13.23036 -0.16751863 -19.540499 -3.1918712 7.904579 -19.48493 19.170568 11.191671 -5.80744 12.922418 3.5294094 3.743461 -13.962302 14.308717 24.666388 4.1327376 11.113422 -0.87392926 15.763791 15.460872 -2.4300075 -2.3111808 3.5992498 6.490421 24.920145 -6.8688974 -4.7106385 20.144049 -13.685353 1.8741642 13.091011 3.9983501 -18.37654 -0.7301182 -0.38921753 6.601376 18.0624 11.765361 16.481438 -6.8742924 -13.131634 2.2932136 -15.454808 -3.3617446 6.4426064 -8.268532 28.62033 6.759308 -12.975489 -1.8765948 8.667314 10.384121 9.953468 -6.125833 -1.8615646 -2.1280382 15.495037 8.537648 4.218257 2.8131871 -7.721226 2.1546192 -9.54505 -2.1521757 3.6462014 -5.552089 2.5406466 -6.378473 2.0178645 -4.6574764 9.98162 7.356659 3.4218755 3.1299329 -4.4375696 7.4233227 3.6397998 -2.3909862 -4.2400746 0.4523694 -4.0718417 -6.230596 7.1673007 14.010588 8.306558 4.2164955 -0.7593521 -2.5060222 5.418185 10.762952 3.4647434 -1.075525 -6.9671807 1.3036587 -4.876535 6.4772816 -1.0809946 3.9704661 7.3698316 -5.725947 -4.330461 -8.947966 -3.4524102 5.6512675 -5.8173456 -11.729428 -7.7806497 -2.2504783 3.854957 -1.9080604 0.58240813 6.239785 2.67024 2.5447412 -4.173915 -2.1621652 13.2546 -1.8122418 -9.096224 -5.6159115 0.37850744 -5.8170857 -4.856969 -3.6407514 10.195799 0.39803323 2.773671 -5.1091976 -1.4628824 -2.0761988 6.7630343 5.414768 -1.3515364 3.6615078 4.7473717 10.871443 -0.6848295 -16.045698 -6.8729663 1.8164691 -5.3781576 -4.1555862 0.512861 0.04483792 2.028456 -5.3408566 4.7257414 2.6603248 6.09168 -1.7621902 1.9121057 3.3609476 4.323002 -2.400481 17.225855 13.383127 2.139874 -9.972368 3.7189043 5.7736225 3.3323333 -8.48425 -5.3189726 -0.114032626 9.727019 -10.20817 -4.4763713 -8.011896 9.736896 1.6557946 3.8636494 -3.90878 17.402384 -5.0760045 4.730931 -11.291321 -5.3826265 -1.123549 6.038878 6.685077	UDP-D-galactose(2-) is a nucleotide-sugar oxoanion that is the dianion of UDP-D-galactose. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP-D-galactose.
24823	0.115661815 0.45356673 -0.6021565 0.4061193 -2.3550951 1.0498691 1.6724662 0.4896315 -0.14697765 0.21865866 0.8916241 -0.001621373 0.97731435 -0.7688402 0.56658024 -1.1454654 -0.47142404 -0.90859765 -0.84590566 0.8392929 -1.4663264 -0.32527542 -0.69865763 -0.30747747 -1.5169699 0.005117677 -0.6322345 0.21484919 0.2214588 -1.7944198 -1.3965462 -0.32622412 0.70429504 0.80498874 0.72704875 -0.3050018 0.29573256 -0.5227837 1.6365122 0.21684626 -0.82477194 -0.39915624 0.6744354 -0.4159207 -0.45333663 0.46238732 1.3711274 -0.9555465 -1.2279177 -0.892182 1.2880111 -0.22642973 0.2758397 0.5898407 0.8998288 0.86213046 -0.3953632 -1.1452978 -0.07159482 0.3298334 -0.018506488 0.4445911 -0.37108445 0.28603247 -1.0322912 1.1710508 0.7930267 -0.011218036 0.27514625 -0.5348433 -0.3169203 0.8470154 -0.4572644 -0.49215633 -0.5598773 0.12738176 -0.85645556 0.5669264 -0.014740929 0.5814954 -0.64944226 -0.5614805 0.19565652 0.6703224 0.008279853 -0.4815477 -0.062733166 -0.577801 0.85439444 -0.33100587 -0.07719284 -0.7117612 0.033311293 -0.28418937 -0.30417207 0.23943591 1.4853138 -1.0265229 -0.58603907 -0.0044690548 0.6571723 -0.3807639 -0.19364983 -0.20622808 0.17929853 -0.4202716 0.5174486 -0.21604957 -0.48260605 0.6104067 -0.15150896 0.46612275 0.037979968 0.2574279 -0.6180003 1.2970939 -0.087854765 -0.82825136 0.6438819 0.19937307 -0.87392664 -0.42622852 -0.9711318 0.14993986 -0.81805944 -0.5608959 0.088915 0.9454218 0.4181831 -0.15738028 1.0067753 -1.0292368 -1.1607937 0.00076325005 0.28050008 -0.043024883 0.9609267 -0.8641399 0.6755834 -0.07925445 0.598112 1.4283062 -0.0013627931 0.7475141 1.3932663 -0.2506494 -1.2142475 1.2302823 0.75801134 -0.24981102 0.70840895 -0.27039993 -0.30508223 -0.03641133 -0.4230364 0.61190194 0.4212766 0.18653935 -0.8430313 -0.47450817 0.21628785 0.2231977 -0.43384516 1.2173243 -0.15420194 -2.3646863 1.4798436 0.86869276 -1.0756496 0.9777886 -0.21762887 -0.46566996 0.06169055 0.49272227 0.79507476 -0.304977 0.21841954 0.003654562 0.8932428 -0.24071632 0.02529018 0.20310451 -0.44154987 -0.11702273 -0.7479471 0.78533083 -1.3441318 0.988761 0.1392174 0.33157277 0.8861157 1.3671634 0.441158 -0.16683519 0.52551657 0.018963113 0.95814514 0.09680051 0.67293686 -0.010850966 0.06286502 -0.49303982 1.2506742 0.94974905 0.27147308 -0.11180125 -0.32044578 -0.6858209 -0.31035495 0.67396075 -0.069894694 0.6673069 0.7185446 0.03382636 1.7052414 -0.34861046 -0.7157553 1.1099097 0.4576032 1.9911447 1.582765 -1.4337496 0.20552327 0.24049123 -1.5021223 -0.14303063 -0.04226267 -0.9220596 -0.07932605 0.1756281 0.7843985 1.470397 0.62968886 0.54686505 0.325918 -0.23620194 -0.6642755 0.9671078 0.6950735 0.31456304 0.47212678 -2.0417337 -1.1226815 0.6085268 -0.836887 -0.38901788 1.0057827 0.101838395 -1.5586717 -0.7515349 0.17116508 -0.4826828 1.8926878 0.8118979 0.13387662 0.7910254 -0.22162145 -0.3077265 -0.071953066 -0.7517271 -0.18944529 0.66136 -0.91668755 0.35302076 -0.033862937 -0.7851397 -0.25196615 -0.66763824 1.3309755 -0.109321624 -0.93863523 0.6222854 0.36340758 0.54481363 0.693495 -1.2076378 0.89366376 0.60750836 0.13311656 -0.83998734 0.29509908 -0.75585645 -0.93974286 0.7206609 1.6424744 -1.0860387 -0.9874033 0.6780844 -0.09541791 0.80658114 0.8942771 -0.47311068 0.3087603 -0.5578463 1.27244 0.42162925 0.39390495 0.32891104 -0.37343907 -0.7085566	Ozone is an elemental molecule with formula O3. An explosive, pale blue gas (b.p. -112℃) that has a characteristic, pleasant odour, it is continuously produced in the upper atmosphere by the action of solar ultraviolet radiation on atmospheric oxygen. It is an antimicrobial agent used in the production of bottled water, as well as in the treatment of meat, poultry and other foodstuffs. It has a role as a member of greenhouse gas, a disinfectant, a tracer, an electrophilic reagent, a mutagen, an oxidising agent and an antiseptic drug. It is a member of reactive oxygen species, an elemental molecule, a triatomic oxygen and a gas molecular entity.
5280608	0.74421805 1.7997508 -0.35950446 -2.1938047 -2.7441263 -4.270277 -1.9411755 0.43843186 -2.3627405 1.6658596 5.1067157 -2.5805066 2.5911531 -1.2526143 0.9687307 -0.96342885 2.7623613 -0.6748717 -5.0303044 2.9452462 -1.4668977 -3.002431 0.05653128 -5.616409 -3.0135183 0.6066997 2.3592563 6.3318787 -1.5879799 -3.6583884 -2.2293108 -1.0123655 1.5868342 3.7181442 3.7388422 3.245845 1.3938242 2.1761308 2.2442098 2.7259676 -1.3448056 0.4558588 -0.1827636 -1.8775592 -1.9675333 1.2504327 -0.08238217 -1.7019284 -1.9223654 -0.08870092 3.001038 0.85479516 0.035244405 2.2513409 1.173371 1.841738 -1.7827747 1.6607203 0.5297547 -1.6323628 1.0296681 -0.6716217 0.5467925 3.3610182 -2.752756 1.9845867 1.9360491 1.8080075 2.887151 -1.88255 3.1603441 3.5851088 -3.9654598 -1.0364993 -2.563539 -1.5220195 -4.3891044 2.4932833 2.6573462 3.4290488 -2.078596 -2.364898 -0.95783967 2.9842541 1.4706 -2.8967838 -5.060229 0.26430917 2.3997297 0.095555976 0.03423521 -0.90690213 1.8407842 2.8196297 -1.4412322 -0.15400851 0.18729687 -2.6882095 -3.0078995 0.096277975 3.1541066 -1.5600297 -2.5602715 -2.4939032 -0.552582 1.1661239 -1.4226964 -0.07740876 0.30647385 1.937315 -0.04750334 -0.7898861 -3.8684876 -3.0212595 0.6130941 -1.0469191 -1.501375 4.563222 1.0528089 3.231523 2.144279 -1.9705808 1.4578583 -1.8791004 1.2482067 -3.223257 3.7442539 3.296394 -2.5035045 0.80418295 0.55269706 -2.0361285 -5.094381 3.1189327 2.9117022 0.7378538 0.18623531 -1.5246348 6.161752 1.6699613 1.099081 1.1468627 0.08320974 1.985032 3.1739314 -7.5947075 -3.4275825 2.8090422 -0.14425014 -0.4729141 -1.4483597 -1.095166 -1.6570163 0.97981936 2.2230766 0.25455555 1.8976603 1.6554564 3.0536745 -2.259481 -4.137897 1.2804768 1.5339355 -1.3031855 0.546847 -2.1155071 5.0467167 4.5274134 -2.872786 -0.032592162 -0.9541663 3.4289336 1.1607988 1.5153651 -0.63666046 -0.4666868 4.150122 0.6854762 -1.4901257 -1.3779955 2.227836 -2.7480526 -4.9265094 -0.3766111 1.8325733 1.2820115 -4.719716 0.38008142 -0.6075047 0.20452368 4.0385046 2.9129775 2.7296808 -0.6800476 0.6446202 1.8173726 6.1679616 -1.3264794 1.5997596 0.34264106 -1.4516938 0.8863554 0.96277225 2.217025 -1.1132846 -1.9242723 2.3086653 -1.6581876 2.1082516 -0.58573586 -1.3561146 2.2135484 2.697178 -1.9045527 5.051918 -1.2711287 -1.796036 -2.567962 2.1780405 0.99679357 1.0451427 2.921226 -4.4387217 2.2477784 -2.7329042 2.8949714 -1.5085666 1.8882422 0.29847386 1.6302445 1.7050952 2.8994682 -1.3204287 -0.719237 -0.6216919 -1.2458551 0.37263092 -1.5881482 -4.505604 -0.9609339 -0.8783497 -0.42626005 -1.3013483 0.8331264 -0.5744913 -1.0105753 -0.36682093 0.3631211 -3.3535035 -0.300523 2.617281 0.92552924 -0.5165356 0.79497355 -0.5815084 -1.2498161 3.6757407 -1.010193 0.30974096 -2.2496796 -0.17276475 -2.6908076 -0.8987769 -1.2220505 -1.8352209 1.0504777 4.2459383 -0.24238211 1.0556211 -2.2848806 -1.2810141 -0.4993044 2.684836 3.4067218 0.15925068 1.4425604 -1.2396287 0.7902037 -1.751377 -0.6272166 -4.5977726 3.1395583 0.10030663 0.00985837 -0.86420244 0.73735833 0.3601166 -0.6334543 0.28708827 1.3449988 2.9346259 -0.82927847 -0.35522568 -1.3353924 -0.007472433 -1.2490722 0.9093828 0.9567299 3.1537755 2.0667346	3-chloro-cis,cis-muconic acid is a 3-chloromuconic acid that is cis,cis-muconic acid substituted by a chloro substituent at position 3. It derives from a cis,cis-muconic acid. It is a conjugate acid of a 3-chloro-cis,cis-muconate(2-).
101939321	3.1233475 8.33866 0.49957526 -5.9355626 -2.1436644 -5.4983253 -6.042377 2.4286509 -8.638144 6.2761164 9.988168 -6.2017727 4.0237455 2.1482627 1.709161 -3.342971 4.6763773 5.3524795 -11.969216 2.6404767 -1.5519879 -2.5290596 0.4146279 -9.54398 -5.004942 5.453672 2.6108623 11.25717 -5.2684264 -6.147538 0.13778114 -5.1030235 -2.8337321 5.550738 12.026781 7.6822147 -0.48079267 8.57931 -1.4034882 5.5035424 1.1331238 -7.8875937 -1.1671245 -1.4270265 -9.000882 2.9224648 -0.7397264 1.8433381 -2.7993538 4.1676974 7.474411 5.161604 6.740984 6.1326494 1.9312636 -5.3158274 -1.0517092 0.8947817 1.4479821 -5.09531 0.26465023 -9.679363 -0.2479774 11.663897 2.8559346 1.040457 2.1811333 -0.46093255 4.506176 -8.550676 4.5280094 -0.32639116 -4.7418456 1.821438 -1.5215757 3.04141 -3.7038944 7.667015 4.0729175 2.4217474 -4.366529 0.03120853 3.0144334 10.105031 1.7191856 -1.6986859 -1.8952093 -0.10775995 10.247139 -7.836049 1.9856168 2.8005092 7.4829693 -2.2640982 -1.0003417 0.02852206 -0.90876853 0.56978506 1.4544629 3.324961 4.5382166 0.8823609 -5.3611965 -2.4110196 -6.484787 5.5937233 -1.9615024 1.8279287 3.9993298 6.7464237 -5.4300094 0.85004854 -11.282963 -4.835598 -1.3243943 1.2664689 -7.203665 7.3230567 5.7027316 9.583396 12.577949 1.2413342 2.1902025 1.2349758 7.9240084 -16.815748 8.497217 12.463926 -5.117609 8.148183 9.644923 -6.6035933 -4.095174 1.5543268 7.586362 -4.915214 2.8566396 0.38581935 12.219566 2.9871373 -2.7758627 0.8004023 2.922204 5.1251206 8.272215 -15.157056 -4.405136 8.705693 -7.6144557 -0.5725339 -1.053251 -2.7376728 -10.392814 3.1557698 -2.3950555 1.04636 0.7099137 8.919151 13.560211 -3.2211874 -10.18949 6.1879673 -0.9339344 -5.441039 8.102449 0.96533585 3.4529955 8.738219 -3.3848672 5.5339365 0.29786846 8.319217 -0.6204407 2.6825633 -1.7381815 2.2904863 12.182042 3.543331 -7.1539536 -6.477218 0.54727465 1.7600815 -6.2964907 0.5984936 7.7657094 3.2691963 -4.2810063 -2.0207124 4.4034824 7.06507 2.8704739 10.86144 0.65483594 -2.7597756 2.7794383 5.2639728 6.429804 4.0663333 5.855816 1.7984403 -0.5901693 2.0839086 2.0135007 0.09783284 3.0949707 -4.6419964 0.8207167 -4.438818 3.6260586 -2.1108968 -2.6069314 2.6785967 6.7461157 -9.200396 4.1136193 -3.5219095 -0.33951175 -6.565491 6.3670616 -4.164264 -3.475255 8.624461 -5.1456976 4.6038284 -15.741296 4.58293 -7.5973516 0.07391219 -4.867417 5.7373424 4.215443 1.5628108 -0.9648433 -4.9138117 3.1477587 -1.1253847 9.1062765 -2.9073577 -7.9841485 -6.0723963 -3.191652 -1.6525216 2.055703 -2.4239357 1.2097893 4.078052 -2.3734508 -0.54268813 -5.1153693 10.4606 8.674249 1.3025646 -1.4820356 2.9698703 4.025893 -5.59429 9.959638 -2.4999344 -8.163018 -5.028416 4.690527 -4.702795 -4.1293335 -4.0845313 2.3073854 2.927349 7.093821 -4.264477 7.729233 -2.891077 -4.308471 -2.3142183 -0.11270827 2.5495498 -1.0296773 12.140727 -1.0402536 1.4915658 6.532924 -4.8653846 -7.217032 5.9104733 -2.3010721 2.0096412 7.7600856 6.7750955 0.30390078 -3.8941803 7.3583674 7.249483 5.195564 1.4198499 5.557848 -2.1131299 2.8356314 -2.6241899 2.7025578 0.94106215 1.367358 1.9283148	13(S)-HETE is a 13-HETE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of a 13(S)-HETE(1-).
552083	2.6767404 2.185733 0.04743696 -0.55598587 0.4219834 -0.6685214 -5.883383 0.14605278 -0.8996685 3.2939484 1.639915 -2.2923868 -0.54061127 1.3805267 -1.2095151 -0.83397144 1.8463103 2.9350164 -4.5963135 1.2047417 -0.7581091 -0.5592357 -4.4273553 -4.3539777 -3.1190114 2.6931944 -1.8966099 6.2466273 -2.235946 -2.696956 2.6648908 -1.760595 -0.01978515 3.457622 5.56681 -1.4747748 -2.660431 6.559858 -2.2726321 -1.0165122 -2.7382498 -2.7285554 3.0208771 0.61768055 -3.3473701 -2.677378 0.13346174 -0.23675345 -1.8243736 2.2133484 3.2711773 -0.8777682 3.1158476 1.7334279 -0.49665537 -1.0904154 0.35898343 1.548465 -0.33900616 -1.4546458 -0.23553696 -5.537614 -1.0002298 7.211094 3.2160182 -1.1833755 0.557452 -0.61796546 2.3049986 -2.1615517 -0.63748854 0.25478798 -0.9122717 1.6095121 -0.32444954 -0.58333766 -1.1144763 5.6914372 1.276456 1.1692804 -2.8664627 -0.7326498 -0.03385519 5.0990014 -0.5277481 -2.4511402 2.1739867 -0.3799755 7.1334243 -3.291794 0.5902948 0.4939121 0.51441425 -1.6817642 -3.205724 -0.2363029 -0.8373434 -1.5540571 1.2966051 2.804283 2.923361 0.608459 -2.3761237 -0.7022396 -0.7781632 3.5726838 1.069656 -0.89481705 0.50228506 5.0732417 -1.8787411 2.1774626 -1.9489113 -1.6031697 4.662893 -1.0699153 -2.1744504 1.172621 2.991202 4.01735 3.2712028 1.2181867 -3.0165431 -0.22996734 2.7028794 -7.135772 4.842181 4.0456657 -0.21853232 2.7146266 1.5054402 -3.5227735 -2.059917 1.9998977 3.1146805 -0.8136759 3.3523161 1.2627347 3.4444635 0.5223011 -0.76491636 1.513732 3.620463 1.8685205 2.727023 -3.1229627 -3.3426075 6.513195 -3.8809228 -0.4844315 -0.07880893 -1.0050493 0.8313595 0.9036421 -1.0462911 1.6465609 1.065716 4.8114896 5.257634 0.80735993 -3.5688398 0.031974703 -1.9544836 -2.742126 1.1389917 0.15386982 3.37124 3.942512 -0.9119354 1.2804422 0.4229977 3.1445005 0.6001289 -2.3537357 -1.0423454 -1.131749 4.0603685 0.93552685 -4.9649734 -3.5267274 -1.5849603 1.6696151 -2.1211474 -0.65143186 2.974032 2.8487961 0.60164326 -1.3893865 2.593532 2.7603164 3.354926 3.3560357 -1.6965048 0.67600244 -0.43295103 1.2046405 0.604653 2.4476562 3.9742842 0.48935083 -2.1424136 0.93431515 1.0447156 2.5808563 2.4795115 -2.3209581 0.45004836 -0.6569282 -0.7177463 0.05805918 -1.4623191 -0.9850584 0.82985765 -4.5335665 0.7133584 0.7032816 -0.38070783 -1.5610943 1.2757142 -0.6875762 0.9532839 -0.38297838 -1.842527 0.21353284 -5.071438 -0.071204886 -2.732998 -1.013833 -1.9112482 2.8571794 -1.0303751 0.40283054 -0.028192312 0.2333553 0.958687 1.3484312 3.084907 2.3019137 -3.4394958 -1.129544 0.87524724 -3.4798043 -1.0663308 -0.10169173 0.45824978 0.36548263 2.2778418 -1.022879 -3.327803 0.82561356 2.521387 0.10203625 1.2999135 2.0057006 0.8529583 0.5696356 3.4115963 -5.6817827 -3.4172945 -3.0962079 -0.6663834 -1.0307047 -0.6270789 -2.133776 1.561479 -2.5856571 -0.02863048 -1.7954842 3.1626608 -0.03157255 -2.564952 -1.6922592 0.5911059 2.0846276 4.7817016 3.2891471 -0.5558245 -0.14776576 -0.93623585 -1.1051266 -3.0017874 -2.6411755 -2.2917898 0.75410336 2.821044 -0.28825405 -2.560379 -2.4021773 3.1648757 2.083987 3.0215743 1.3336201 5.558189 -0.23174326 2.6389189 -5.0689216 1.2649721 -0.7028616 0.73973733 3.1854463	2-(6-heptynyl)-1,3-dioxolane is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 6-heptynyl group. It is a dioxolane, a cyclic acetal and a terminal acetylenic compound. It derives from a hydride of a 1,3-dioxolane.
11248518	-1.5341103 5.443361 -2.423508 -7.1212 -0.28565845 -8.486368 -9.061853 2.2220457 -3.9860084 1.5745654 10.9987955 -7.350316 2.2454565 8.433749 3.321116 -3.0371306 6.4513392 0.81519693 -14.423331 6.1667037 -7.691512 -3.962903 2.3192718 -9.742461 -2.820756 -3.3679807 0.385373 11.5933075 -3.2807324 -5.535494 -1.13765 -2.563882 5.8787313 9.489303 0.29576543 8.243141 4.547294 2.6148179 2.3642874 1.8892013 -2.0779812 2.1973777 0.46672612 -8.473104 -3.5972414 -5.975646 11.003154 -6.727923 -1.440709 7.2079864 9.130202 2.0013576 7.0739813 5.2355895 3.5284405 4.2084384 -3.218377 -5.698562 -6.886519 -0.57818526 0.036518566 -1.5676923 1.8108008 6.647029 -4.3744326 2.0107138 2.5596664 3.843202 -0.0012218803 5.417202 -0.83955073 7.152407 -5.2615256 2.0834157 -3.2077844 0.6311381 -7.595479 6.4933195 9.311788 11.017422 -0.8593312 -4.040266 1.3980325 1.4261355 0.14180723 -2.8354943 0.69199586 1.0621495 10.362943 -1.8863087 -3.2235112 -7.0467615 0.24003446 5.7197056 1.1765457 4.4403477 0.4556644 3.6513727 -6.6032085 2.057367 -0.06463577 -3.94008 -6.014671 -5.248823 3.3658202 -0.5078974 -2.1921325 -4.7346034 2.1654637 6.6173925 -6.1239495 -9.370077 -9.629745 -3.8613608 4.63741 -3.766027 5.212241 3.4889596 0.63132715 5.609659 3.7386017 -4.3413754 -5.685566 -3.150262 9.388624 -9.345656 10.2991905 8.302883 0.817799 5.0150523 8.026291 -0.8199241 -12.346039 7.089239 7.736309 3.9684372 -4.0078354 -2.9013839 6.265395 5.252223 -5.003262 -4.2506976 -1.1244174 4.8604827 12.826643 -13.834503 -3.7652786 4.6136913 -11.919826 1.9336467 9.315471 -5.585036 -15.065351 4.837397 -1.6729593 -0.036432475 4.220823 1.4990506 1.9206626 -9.744156 -3.488983 -0.9650116 -7.526452 -6.197299 4.3878355 -5.402299 17.400314 8.528866 -7.0267396 -3.2688365 -0.0018485859 2.0804296 7.5208397 -0.47343868 4.545252 -7.755821 10.038504 2.39812 -8.780025 -2.6616755 11.837233 -1.3273247 -5.0434556 0.12744507 6.759731 0.3497309 -11.273725 6.2219477 -1.1042237 1.6833457 11.622538 -0.35982364 -0.2665063 -6.149909 -3.869845 -2.3859546 3.7835646 -3.789452 -0.62361544 -1.6110522 0.9078927 -11.7075615 3.6334133 4.404981 -1.6779202 2.3986661 -0.42657363 0.2912391 9.87177 3.378796 -1.9871855 8.7821 3.6293373 2.989773 6.0280757 6.000487 -6.6439214 3.926901 -0.22541058 0.19037595 6.265304 -12.324084 -8.377499 -3.0184238 -11.450679 0.3974551 8.089091 -5.3147235 1.9395498 -2.2952826 5.831956 12.801097 -0.010893486 -4.8081098 -1.6615531 3.2743137 1.0030241 1.2482733 0.3496175 2.0305648 3.1973572 -4.632119 -1.2971469 -0.99837804 -2.061963 -3.1463218 5.3281646 0.62989295 -8.549945 2.1678162 2.760842 9.473847 6.5417438 -2.1732612 -7.78113 -0.39320144 5.442457 -3.8559952 3.2539978 -6.6913424 -0.44627285 -1.8077654 -7.2893844 4.117964 -6.9289503 -1.0816228 -3.3143897 2.40914 4.0787024 4.174328 2.5267632 -4.305435 3.9522245 11.200934 15.632348 -9.863761 2.3669512 7.357762 -2.1279156 -0.49813628 -13.8429365 -8.191422 -9.100432 10.183957 6.0781846 -0.40517086 5.730138 -2.907223 6.910932 -2.9500835 6.87662 3.412461 9.803058 -8.188029 2.5648062 -6.3630204 1.7643679 6.2086005 0.49546212 4.840552	Methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate is a non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group the primary amino group and by a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a methyl ester, a carbamate ester and a non-proteinogenic amino acid derivative. It contains a tert-butoxycarbonyl group.
54740358	-0.98009986 4.435325 -4.7286854 -13.014254 -6.7681646 -6.4551144 -7.5304937 7.510406 -6.3158903 11.205522 10.340628 -10.111005 9.111037 6.8838115 7.1143084 -10.057264 7.1210265 0.7157638 -18.942488 -7.4070597 -0.47511804 -8.853235 -4.6803937 -16.031553 -3.9976673 -2.1214507 3.85924 23.512787 -8.01117 -10.33357 -2.93164 -1.7699387 5.7189903 3.7790778 11.302889 9.213371 -0.10006643 7.191007 1.2353202 1.472983 6.8471804 -3.9450974 0.26352268 -12.203023 -10.099404 4.151138 2.9657612 1.3942893 -2.8729796 8.507557 11.901445 -5.0998635 12.247206 14.196375 7.024007 -4.4479127 -6.961734 -6.9939704 -2.4649904 -8.501416 6.311913 -9.264429 -0.13797183 13.050947 -6.9551954 6.430557 4.622489 -3.8497787 9.449566 1.5515624 8.358975 5.3673277 -14.801156 2.0785565 -5.9690776 -0.33672836 -10.642633 5.010757 9.378354 -3.6439798 -7.1723104 -2.1364279 -3.7832954 5.4791083 3.075643 -0.6558819 0.5075714 -3.329605 10.641066 -3.273274 -2.2525635 3.166657 12.356491 1.6824462 0.78323084 -0.32846078 8.06543 -0.5109907 0.7615192 -2.261689 2.7725644 -4.0568523 -12.628898 -7.1200066 -4.402744 5.963095 -1.0561949 -3.593431 8.231066 5.340667 -4.327542 2.673901 -16.045933 -3.748152 -2.0139453 -6.9418635 -3.482533 5.650814 8.307367 19.129477 12.526339 1.0465285 11.426 4.289306 4.833919 -20.866873 12.479118 14.172247 -2.5927873 11.348173 10.197386 -1.8382916 -15.919942 8.091582 14.622797 -0.4542328 -3.234513 1.9912988 26.239313 14.845688 -11.058542 -0.29167145 -3.246003 10.747078 10.9710865 -33.993275 -4.7381697 3.8382225 -20.430511 3.6134868 -4.733078 -3.128873 -24.829134 9.65091 5.481215 -2.8571124 10.401811 15.190443 20.880049 -10.739076 -20.234735 4.465467 -2.6895137 -13.4672165 7.6029615 -3.4197483 4.6715326 15.065271 -11.189894 2.3087683 5.277354 12.872682 1.2084142 4.8058844 -7.0531287 -4.942124 17.592915 13.178659 -9.276115 -8.265207 4.082455 -0.8498727 -13.698137 -2.5077372 12.330957 3.7069278 -10.513777 2.593419 0.39601025 3.855518 3.3513908 15.78439 5.793893 -4.1295524 -1.4116763 1.0669183 11.454696 0.5584173 2.9859452 5.3099403 -1.7467015 -3.0443823 6.110196 8.3015375 -2.7543373 -3.323336 5.5586653 -7.139851 6.8231983 1.8715883 -10.100008 8.826938 1.9994761 -13.179233 9.462716 -3.6033506 2.6887565 -0.90165627 11.663823 -4.4073415 0.78669405 10.917611 -13.806472 6.043014 -19.842136 9.604645 -2.1162376 3.0362327 0.19155163 1.7873449 2.7836306 6.8621445 -5.5494123 -9.537015 3.9913254 1.7859983 3.1056657 -7.457407 -5.0718102 -10.832887 -1.8192502 2.8940992 -1.8517045 -4.33274 -3.9379675 2.824224 2.6652236 1.179382 -6.9940715 12.717855 5.6989193 1.1238879 2.1681979 1.7695142 -0.044550233 -5.302538 9.468547 -9.3189535 -3.1916332 -7.6944985 -2.5648737 -16.846773 -8.414944 2.1340902 -3.5620255 9.648586 5.2897835 5.5950494 6.1342506 -2.364133 -5.7230463 -4.015017 6.8031034 11.28298 3.917929 7.7768316 0.82791376 4.8708315 5.6808233 -0.6069063 -18.476171 11.569374 -9.535787 -0.060989916 10.42769 -4.127699 -0.1596569 -2.1290753 16.210905 11.003736 13.097927 6.2324724 9.575716 2.341086 0.25355262 -9.780848 5.073327 6.035943 5.374742 5.548625	4-hydroxy-3-all-trans-hexaprenylbenzoate is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-hexaprenyl-4-hydroxybenzoic acid.
6398764	1.457212 13.8399725 0.77658385 -10.456962 -3.9070551 -16.070528 -10.061983 7.248629 1.8130164 4.9719276 13.316241 -15.613038 3.341023 9.097711 2.7260134 -1.7679695 1.4534335 -0.731001 -22.788416 7.7230287 -10.64217 -4.687591 -7.0325007 -12.433894 -12.077327 -2.5764182 -1.7065377 19.477608 -4.1439857 -13.650871 3.7343624 -2.1388156 -3.2451677 8.178181 15.629008 6.2734733 1.6664959 9.525553 3.0023086 -0.016919903 -6.072382 2.949079 -5.487069 -10.709988 -12.197948 -3.1910024 5.377166 -1.2976985 1.4258227 6.2155476 16.222946 -1.292712 3.1833577 6.886994 6.6058736 -5.757129 2.76395 -3.7439985 -5.429924 -8.242765 -5.0217824 -9.167906 4.7946157 14.123899 -7.946451 3.8457584 6.401364 2.0877743 6.6150765 3.4491975 1.0864606 7.4565563 -15.302793 1.5905932 -8.633663 1.851091 -15.431342 12.931743 7.1992073 13.269548 -5.971716 -3.1940227 -0.68564636 8.841587 0.6850407 -3.9953632 1.3892584 5.6515255 18.087566 -9.705415 -5.9243817 -6.6673956 5.2356906 3.1734352 -4.2655773 3.9167469 6.1019254 -4.3572454 -0.76765954 1.7732103 5.4485364 -1.7097203 -8.607647 -2.368504 -5.321936 -3.3174949 1.117568 -4.8322906 -2.6403112 12.708424 -5.283131 -7.345378 -13.873018 -3.5527432 8.988757 0.717021 -1.0700653 8.840252 8.027328 8.329266 9.9682665 -3.023131 -10.794871 -0.30837184 6.1332526 -14.731047 23.67767 14.586565 -1.8103355 7.8389373 10.719585 -3.008016 -17.194853 12.784241 15.238621 3.9743927 1.175108 2.0647445 20.922037 9.851573 -0.9605004 -1.6951416 -4.8213296 5.4370193 15.15073 -21.967697 -5.9583874 16.43951 -11.103617 0.39274395 6.800484 -1.7904961 -18.445175 3.8355393 0.51920366 1.791565 10.1523 13.246474 14.752306 -10.71668 -10.029884 -0.5660043 -10.894918 -9.475341 0.9065343 -11.738822 23.571 12.788689 -7.5475087 2.264406 4.1013994 6.007571 8.318764 1.4513198 0.4951456 -5.2885003 11.412326 3.1133256 -4.5826344 -5.321531 3.5915668 -3.0974808 -4.7000346 -2.3128495 10.6066065 1.9774952 -6.112531 6.2344446 -2.4761462 1.6810979 14.635893 9.958169 3.4201682 -6.429122 -0.06456698 -2.9699235 4.450034 -2.5856173 1.083832 0.17283247 -3.442597 -0.57104087 6.0456457 12.404574 1.0071805 1.807237 6.5284796 -6.253081 9.058801 5.8946533 -0.6898574 -0.51035196 2.5818632 6.009489 1.3145343 8.596993 -0.643383 6.253867 9.221045 2.8951912 0.20921566 -9.435446 -12.17243 4.5383697 -15.88623 0.45250347 -1.4902918 1.0876107 -1.2047323 -0.8538031 6.739843 14.248745 -6.3393173 -6.982605 3.6949105 1.3896492 11.389047 -1.317493 -5.2873654 -2.2630267 -0.36544394 0.036373883 -1.7463156 -1.9250207 4.928427 -1.9265591 -0.5728183 -1.297296 -5.311459 -3.6572142 9.380017 3.121006 6.5176964 -2.7645738 -2.0056732 2.15078 2.2317247 -10.198309 -0.7635136 -2.5315976 -0.19799197 -3.7638817 -2.9640968 1.1796267 3.5481365 2.7817457 2.2016435 1.2729799 -0.26442772 -2.1248777 -0.460113 -1.0974288 7.1561613 3.9245234 17.218573 3.0040014 2.1764936 -7.3319254 -3.3321245 -1.4651617 -4.0238533 -0.9830399 -4.665967 3.0697846 4.6726646 -0.49909055 2.3636386 -8.093935 1.0475379 -4.067214 10.521431 1.5605445 8.100281 -13.473164 1.8507035 -12.511728 -5.432501 3.4311564 1.3624624 4.9028645	Tenofovir disoproxil fumarate is a fumarate salt prepared from equimolar amounts of tenofovir disoproxil and fumaric acid. It is used in combination therapy for the treatment of HIV infection. It has a role as a prodrug, a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It contains a tenofovir disoproxil.
56927920	5.887046 5.414881 0.68239063 -2.1180282 -1.8016161 -5.1537104 -4.449585 1.2739805 1.545361 5.9570994 6.636972 -2.9125319 -1.0108969 9.144724 2.3007245 2.790751 8.6743555 0.93042034 -9.268004 7.0534363 -4.2635674 -6.488317 -8.146299 -3.029367 -3.0834017 2.0963793 1.1903288 10.270985 -0.11948912 -2.2280526 2.4679482 -2.5391047 1.2206833 6.5483522 8.421473 -2.1943755 -0.12785408 5.70335 -2.4412842 -4.3000937 -5.6014585 1.878941 6.112712 -1.7337488 0.05963681 -2.0767896 3.309552 -1.1194544 -2.305443 7.066235 6.3616724 -6.214052 5.0904565 1.2045048 1.6644065 3.2798548 -4.6469774 3.2522764 -4.4580755 -0.10170888 3.7575893 -2.1637812 -3.729095 10.809964 -2.1674354 -4.7613945 0.60617703 3.1783843 0.8966761 -1.8680024 -2.2561145 0.8986767 -2.9984524 0.22090337 2.51763 -3.0348244 -6.530629 10.01242 6.100463 5.5896215 -3.1801863 -3.6626477 0.5856832 5.2365365 0.48306257 -5.801263 3.9527848 -5.389966 9.408883 -3.5276027 3.8712919 -0.7015748 -3.541685 0.22301842 -4.5416236 3.9598517 -0.5126137 -0.5856882 -3.962687 -5.193696 2.334085 -6.7425923 -9.612087 -1.9625942 9.805088 4.43869 -3.5104425 -5.6910257 -2.5521286 5.124385 -5.361605 -0.17943536 4.9329615 0.20781429 11.194251 -6.560534 0.12209648 -1.5332566 7.5031962 4.950935 4.0516067 2.8061674 -7.3613443 -2.0385768 10.498062 -10.918547 7.695003 4.198575 -4.0393596 5.553792 1.9477539 2.3306925 -11.338906 4.2508016 10.959456 2.7304711 4.2025275 -0.5800297 4.4512854 7.645035 -2.178342 -1.2453876 2.2791033 4.91501 5.1234913 -1.6834545 -4.790418 6.6755567 -5.9644527 2.6926005 2.3591056 2.4480917 -10.667998 -0.52695394 0.2539178 0.23604912 9.232931 4.2624774 2.477843 -4.19436 -8.685199 -1.8245803 -5.360447 -1.5158825 -2.2529 -3.6281197 12.086627 5.8124065 -8.410438 -4.6774035 -1.6265888 2.244589 3.6840148 -3.4759815 -1.2512026 -0.29344434 3.930235 6.1777306 -0.4997206 4.623177 -0.23616531 1.151821 -6.3872457 0.5236489 3.8613563 -3.3181381 -2.4048445 -2.3354192 2.5670445 2.0733204 5.2370796 4.5595436 -0.1103521 -1.461598 -3.5076714 4.8866405 3.6408606 -1.3259693 2.2240646 4.352708 3.9902933 -1.1812466 3.851551 6.0462565 5.684737 1.272103 1.5185361 -2.407159 2.5359497 5.290765 1.3153101 1.1839832 -3.796282 -3.9576983 1.9617835 3.0073142 1.705791 -2.3857358 -1.5074401 -2.3902013 2.8905447 -7.3087635 -1.6739461 0.6655294 -5.934767 -6.620795 -2.89786 -1.2988012 0.6668283 2.1444705 2.5671158 1.7167561 4.3453155 1.0948483 -0.0131984055 3.109569 1.9672234 1.9096875 -2.8653867 -6.125813 -0.3370171 -5.322042 -4.959593 0.66426694 -1.44574 -3.3866866 -0.28052494 1.512695 -3.0433118 -2.4006686 3.1355567 3.3688333 1.2312412 2.8191326 1.9386837 3.5384612 3.5472746 -10.54859 -0.893346 -1.2976413 -3.9345114 -1.1400161 -4.0980396 -0.50030065 -6.9387054 -4.024034 1.3417606 -0.90883446 5.64786 3.5437176 0.71112907 -0.043365825 -0.865969 4.8135185 9.100471 -2.272672 2.608701 0.19423608 -2.32414 -2.9773679 -7.208429 -6.8617716 -4.7601295 3.5517037 3.5037096 -9.47864 -5.731511 -2.0981636 8.488336 1.8050411 0.45091516 -4.200338 12.116788 0.31132397 -0.6488484 -9.042973 2.6545727 -5.2065835 2.194621 5.5834846	(1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+) is an organic cation that is the conjugate acid of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol, arising from protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol.
5281220	-2.533444 2.9386246 -2.3247237 -3.127518 1.0098875 -7.5810046 -3.688221 2.2093651 -1.2936258 0.39777252 8.192086 -8.161202 2.9024868 10.981378 7.4139004 0.47142154 4.4690986 2.1704304 -11.122538 3.9364092 -2.3567846 -6.560546 1.6325934 -5.519799 2.6279197 -0.83164185 -0.40510398 8.435298 -2.4527347 -3.1899633 -0.42840418 -2.2937157 4.160882 3.6028597 0.8008227 3.7039082 1.050769 2.2668042 1.0455494 -2.8612309 -1.928572 0.3215119 0.3373204 -7.2261 1.7205124 -1.9989374 7.8269506 -3.324369 2.1661894 6.1724157 5.789368 0.4179337 2.5945492 4.124931 -2.449829 2.2451742 -8.525711 -3.1703672 -1.1384201 -1.2367156 -3.6461687 -1.2278157 -2.4669027 1.1725955 -0.5631753 -1.746171 1.736595 2.0338788 -3.0238304 3.9549208 5.11971 -1.3671762 -0.038977012 0.32027048 -2.6588926 -5.3885546 -7.4341226 10.3490925 9.418839 7.541271 2.645481 -4.225796 0.23609124 0.08717255 0.3769109 -1.4257323 -0.65888727 -4.574398 9.698827 -4.0111566 -1.1186119 -6.0059743 -0.075407475 -0.18821692 0.8422048 2.0702655 1.9328918 1.2001299 -6.75061 0.4603248 1.4970776 -7.9413495 -8.484943 -1.9081614 5.299453 1.3765156 -0.6670697 -3.4548075 2.9335675 -2.098758 -4.2279253 -2.7675703 -2.6962886 -1.5498284 6.851882 -3.206158 1.1912184 -2.674013 2.4898505 7.600858 4.5557156 -0.3415564 -5.751939 -2.2416146 9.080072 -7.514653 4.7939963 5.4208817 -3.8393464 2.2097008 2.0230427 -0.45308954 -8.683525 -3.0070775 10.248454 6.766685 -1.537282 -4.8181696 4.195059 7.8001013 -2.925036 -0.739864 -1.3120065 4.107491 9.527327 -6.4648767 -2.8192759 0.62188804 -6.8313046 0.4497497 8.463718 -3.608078 -15.983499 3.4981637 -3.1531613 2.4515533 5.525427 0.44845504 -2.2610006 -7.403807 -1.1583674 1.4116552 -0.74525404 -3.085569 8.3318 -2.4562306 10.717029 4.4226046 -1.272683 -5.901923 -1.6291525 2.1421106 6.3735228 -3.0443268 1.2720373 -1.0790472 4.070713 -0.83772457 -2.9693294 5.7668924 3.3395028 -2.8374581 -9.697379 -5.3626285 2.8149397 -3.2042189 -7.445535 3.0482278 -0.8996022 1.3039784 5.217343 0.24696693 1.2672421 0.65456337 -7.1651735 0.1909262 5.9310355 -3.4443233 -0.970579 -1.3957592 2.2137384 -9.290533 2.8987553 2.5808408 -0.4885339 -1.1740685 -1.4437646 -4.675752 5.3702946 0.48553693 -0.05283203 7.648271 1.6758858 -1.6276432 4.0405674 -0.22749147 -0.2625507 3.8086727 -0.38607436 -3.4594755 2.9339967 -7.169087 -5.1090803 -1.1465111 -6.435289 -2.0738 5.330411 -4.446696 1.6302265 -5.338935 5.5072765 8.796838 4.902347 -2.512267 -3.9103456 -1.0452055 -3.4165072 1.2125472 -0.24733122 -4.547404 0.23865333 -6.552615 -5.85973 -0.056143753 2.0087197 -1.6931846 2.064621 -0.47275317 -2.1827407 1.522554 2.6173005 8.157489 2.3636975 2.075123 -3.0213327 -0.90882486 3.259244 -5.396091 -0.5542299 -6.33819 0.6994524 -7.256092 -6.3028626 2.0606713 -7.912471 0.7921052 2.0309381 1.4481884 1.329936 4.3471513 2.9625995 -3.2908041 0.254544 11.375172 6.6217737 -1.822804 4.7787232 6.8830914 2.5353193 -1.6103055 -10.582082 -6.309111 -5.182923 6.8160663 6.7493577 -5.638816 2.5054622 -0.28609768 8.013344 2.6998541 -0.6446126 1.5068096 5.655005 -0.89920986 3.2193599 -3.995624 4.6190705 -2.5660193 2.862405 4.103935	Aureusidin is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 4, 6, 3' and 4' respectively. It has a role as a plant metabolite. It derives from an aurone. It is a conjugate acid of an aureusidin-6-olate.
53262821	-4.412762 4.7852564 -2.2557073 -1.5514435 -3.993415 -6.069093 -6.3779206 -1.5492117 -0.57168376 2.354705 7.64319 -7.8963523 0.9175073 12.351265 4.7309875 -0.65069014 3.1192868 -0.21491943 -13.774276 6.197419 -3.4071066 -6.726215 -1.2824018 -3.5171843 -3.2008693 -0.19147433 -1.4333152 9.919113 -1.6494412 -4.348137 1.451148 -4.010974 2.1275988 6.2851706 3.4826612 4.6300893 -0.7112453 2.5839999 -1.2118897 -1.0045805 -1.2206842 3.4903228 0.60056615 -6.453924 0.32611364 -6.445956 4.761503 -3.5811594 0.49671662 5.4817595 6.70116 -1.8515117 3.0824015 2.613017 -0.28938156 2.666688 -2.7833996 -1.8591473 -2.8969073 -2.519137 -2.0141456 -2.8636796 -2.7666955 6.257216 -0.33256865 -2.4521775 3.7661228 3.0273275 -0.008729115 1.8457158 0.23347631 2.5387077 -2.7276864 1.2904241 -0.32738954 -2.2628794 -6.3568907 10.563302 6.104312 8.914958 -0.71474797 -3.9752617 1.1450729 1.8675812 1.1270857 -3.2309928 0.7895591 -3.4022803 11.582759 -3.486332 -2.4621005 -4.388108 0.9167837 0.16638398 0.42081255 5.347195 2.6675012 1.9928687 -3.4813032 -1.412219 0.29155296 -6.7912846 -7.5839233 -3.5318592 5.5532236 2.1214974 0.25650465 -5.3662367 -0.12772879 1.9385748 -4.4381213 -3.9981835 -4.8138585 -2.4326384 7.2464986 -1.3258433 0.56438637 -0.69341123 1.8741366 4.0496306 2.191549 0.030523654 -5.462335 -0.96558785 6.4920683 -8.751398 6.463755 5.638518 -3.845418 3.458766 4.324566 1.1566219 -8.068264 1.134727 9.389455 2.7357678 -0.31774253 -0.39217293 4.8462653 6.209827 -3.9208758 -1.3846753 -3.2107873 2.9617274 8.607739 -7.0823655 -2.9443147 1.2021741 -4.935177 0.21609181 4.7899528 -2.595711 -14.059535 3.8453007 -0.8546768 1.8115227 6.3409033 1.8890488 1.3679205 -7.100437 -2.966606 1.6487234 -2.2485647 -3.5481822 5.8729897 -2.7500656 10.682188 4.710177 -5.134366 -3.636411 0.39777353 3.248723 4.0947924 -2.3436444 0.34830475 -2.7139268 5.030733 3.546761 -4.1081305 0.33137625 1.7982541 -0.4792053 -8.0577 -2.3409846 3.1981404 -1.3136282 -6.559097 5.09542 1.9173006 1.4670919 2.8271742 0.855303 2.023233 -1.6591144 -1.4304355 -0.1162954 5.919826 -2.0886066 0.49538302 -0.48780328 1.3452755 -4.792259 2.589507 5.112091 2.0914793 1.2640219 0.40007174 -2.8427207 5.0041733 2.7276716 0.89087796 4.016239 0.31636763 -1.6444473 2.6322753 1.306002 -2.2314372 5.4380198 0.34987867 -0.78986585 3.7517688 -8.40474 -2.8784595 1.1039648 -7.8714457 -2.739105 5.4753666 -0.9812251 0.005611345 -2.1868594 3.8376946 8.723117 2.3846598 -3.902616 0.34500492 -0.60194874 -1.0610265 0.5346643 -1.4794643 -4.3934855 -1.2827555 -3.021535 -3.697743 -0.59153324 1.3722458 -2.8220534 1.7588015 -1.0507053 -3.694909 -1.091563 2.313582 4.2719855 2.0410414 2.1552114 -2.6860535 0.278221 2.0975075 -3.2688508 0.75071883 -1.5443766 -2.7290254 -4.2747974 -4.052776 4.4254694 -4.2857814 -0.25557965 0.112354696 0.72838575 1.0421789 1.8693085 2.8742757 -3.8890927 -2.330643 6.8760204 10.062114 -1.7738853 3.8005116 5.3211226 2.7733564 -1.6396217 -10.104918 -5.2507315 -6.128164 7.960122 7.885195 -3.9916337 -0.6269338 2.1870484 6.4288535 0.71585417 1.226198 0.6806247 10.649607 -3.998452 0.67980266 -6.686672 1.5306795 -1.7953396 1.3766681 6.1699224	Pterolinus D is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione substituted by a methoxy group at position 4 and a propan-2-yl group at position 1 which in turn is substituted by a hydroxy group and a 3-hydroxy-4-methoxyphenyl group at position 1. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a cyclic ketone, a member of phenols, an aromatic ether, an epoxide and a secondary alcohol.
443148	1.4639062 6.2501454 -1.3597366 -5.2050376 -4.593378 -5.6208124 -6.014149 4.670708 -2.1392488 4.3306313 7.675924 -9.427781 2.021421 13.83649 3.086967 -3.582514 8.569255 1.8703605 -12.416751 4.749806 -7.3683825 -5.252026 -1.1380216 -10.177208 -3.2031126 -0.24364409 0.9624724 10.497269 -5.1523857 -4.1448965 -1.5444248 -2.1179678 4.770652 7.5261445 2.3016863 5.813018 3.4771044 3.870115 -0.38782737 1.4284909 -2.317118 -0.36670303 2.0405698 -6.3750587 -1.9726386 1.2972158 9.927188 -4.192193 1.3356181 3.9344873 6.958928 -0.8156801 4.8426237 6.618804 -0.75799954 1.8736892 -3.4480872 -6.00511 -5.716877 -2.2822192 -1.2756598 -4.1211357 -0.8465727 5.7755866 -0.34176254 -1.1596776 0.70943624 2.4894614 -1.4493333 3.5355113 2.1306808 -0.063385665 -3.9730344 -1.3563621 -2.6769567 -2.5939088 -4.03083 9.341272 9.708152 6.2100883 1.3471253 -5.801531 2.011499 2.044203 -0.22818767 -0.69584835 2.68141 1.5085987 10.668866 -4.74232 -2.656892 -4.83665 0.08750181 -1.5883636 0.032674164 6.035079 1.6287534 1.6023873 -4.9851646 2.569059 0.31626156 -7.210397 -8.92082 -1.7339075 1.4975072 1.0751863 1.0098013 0.073170125 0.59926164 4.08351 -4.5916796 -2.48775 -4.3017435 -4.6464224 8.669056 -5.1293645 2.1985211 0.5126377 4.6743264 9.087427 5.7498713 -1.9114898 -9.140118 -2.5434363 7.468246 -7.5125923 8.725042 7.8305945 -0.038279682 6.1949353 7.821624 -0.33767447 -13.703714 1.2585974 14.487412 5.6359086 2.5411806 -1.0894059 8.50996 7.6681786 -6.698911 -1.0099618 -1.6406187 7.0786257 10.10891 -9.332235 -4.360787 4.7532835 -7.493856 3.1248689 7.65772 -3.5024168 -16.953836 1.6472912 -4.66149 -0.31742188 7.199638 4.2330623 2.4947617 -7.0649905 -3.3607595 1.327817 -8.000895 -6.0091734 4.2032037 -7.2417145 12.7239485 5.6580634 -3.582089 -2.107632 -0.7397641 1.4982632 8.895284 -0.8050171 2.302742 -3.170741 6.234458 4.5360746 -3.2943513 2.549255 7.7973905 -1.9990575 -6.3230295 -1.952972 5.2600107 -4.1247373 -5.667423 6.6372275 -0.021878516 2.6227252 9.815978 3.1161644 -0.2557602 -0.9778439 -3.7818384 1.0498123 1.8837711 -4.195643 -2.142884 -1.5974226 3.2182798 -9.156491 2.793952 3.3907034 -2.3976245 3.0308058 1.6161078 -3.3205216 8.508317 4.831214 0.11685286 9.1159 4.2278266 3.9440303 6.5025735 2.8964186 -2.1028657 3.9906492 -1.2691672 -0.57548 2.5872936 -11.597288 -7.8399267 -1.6441286 -11.699335 -2.9699106 7.176083 -5.335764 1.9353877 -6.4643664 3.1631777 9.092171 3.092008 -4.475097 -0.9549188 1.3228 1.0566266 0.7907959 3.660496 -0.6843384 2.592694 -8.3274 -5.1935606 -0.2165061 1.0242456 -1.366319 5.645581 3.6762857 -3.9362185 1.8725964 6.4601283 7.142052 5.9066076 1.774535 -6.2091494 -2.1663363 5.085311 -5.8216 0.71284246 -8.785001 1.0093437 -4.2432737 -8.607264 5.184069 -7.928307 1.3765881 -0.9228484 -0.37246037 3.8075078 4.555313 3.575361 -1.4816812 2.4799895 11.534134 13.008107 -4.6763506 3.1113255 4.3678803 -0.8957791 -3.9931755 -9.533246 -6.4989724 -7.631045 5.634981 5.977948 -5.015893 2.96268 -1.4337723 5.8654404 0.48404765 4.4820123 1.786167 10.914136 -5.2488008 1.6712382 -6.9665995 1.9333326 2.4038365 3.5891914 2.7852032	SN-38 carboxylate is a hydroxy monocarboxylic acid anion that is the conjugate base of SN-38 carboxylic acid, obtained from the deprotonation of the carboxy group. It is the major microspecies at pH 7.3. It is a conjugate base of a SN-38 carboxylic acid.
86289108	12.511459 27.123972 8.886409 -16.028566 6.064565 -29.851858 -10.776903 19.135363 -7.4668126 21.853163 31.853222 -22.43488 3.5280879 6.2744293 6.6818576 -15.449725 8.821412 9.097007 -43.751198 12.863987 -22.908525 -20.27685 -16.761164 -30.711662 -22.153875 17.690199 6.3294435 31.21352 -14.994022 -21.9651 -0.6738616 -10.882449 -2.0727534 20.388475 34.10417 17.97837 0.84293056 34.94556 -1.6272769 14.717008 -12.219278 -15.482548 -6.064986 -9.701322 -29.1434 4.0977135 6.385447 2.4166613 -8.037203 14.064621 33.908607 6.7396293 23.521004 18.521852 23.112833 -15.135167 1.3757561 -1.8790877 -7.5726457 -16.513365 4.9819975 -25.661564 6.850568 29.469698 4.0106807 0.2926565 8.6104355 1.3270531 11.465615 -10.233977 4.9651556 3.0947044 -23.604193 11.796518 -3.3996313 6.1572003 -21.331207 17.557194 11.135768 8.51406 -15.063899 -10.909088 1.7123033 21.339159 6.4056244 -2.815276 11.810925 8.91901 30.552729 -20.06556 -0.3111114 6.44304 18.15485 -0.8000683 -10.372453 -1.891303 14.54934 -1.2176538 9.481722 12.169969 16.32429 11.972812 -17.741947 -2.3681946 -15.984176 5.184955 1.4066349 -0.86645794 15.459488 33.05341 -24.519562 0.4797876 -26.846052 -7.7857027 15.001873 2.8095095 -11.357501 9.471231 22.735888 26.142004 39.077713 -1.2437603 -23.665468 -0.26100194 23.443853 -48.9533 40.01212 33.744213 -6.134836 33.95297 27.722906 -13.062007 -22.377102 22.31406 34.80221 -3.9237008 14.90939 0.73003215 42.168938 18.5038 -6.2359324 -5.3600597 7.7307115 22.96545 39.1765 -43.28572 -10.407707 40.8004 -32.561684 1.4435071 15.437292 -0.61984825 -33.69663 4.2247176 -11.454235 8.8270645 19.146414 32.62642 42.397213 -13.666415 -27.455868 10.121874 -23.587477 -19.00281 22.920551 -9.113522 28.860825 26.88192 -23.014544 8.328272 8.324153 22.221794 9.680112 -2.8991477 0.79662347 -4.6716814 40.484413 13.792369 -12.058316 -16.71534 2.9624162 3.5581884 -13.100381 -3.4563344 22.223024 4.8010874 -8.587191 -4.493782 10.358056 11.360591 16.834955 28.517628 1.4650021 -4.709893 -5.6930995 11.021783 8.978856 4.456287 5.9888496 1.9043846 -13.570263 -9.42889 14.7989855 17.355019 7.7960267 -6.667418 4.0702643 -8.003358 15.486587 9.802761 -4.233117 4.889732 11.401636 -11.18525 3.354897 5.793326 -6.1152024 -1.8862231 22.436422 -6.5841966 -7.9997754 6.0054717 -17.932438 11.994588 -41.076443 -3.2279189 -14.542606 -2.8965592 -7.682126 7.385251 3.7879424 15.268952 -9.721455 -14.4844675 4.8345323 2.4984603 33.786484 -7.6285543 -12.22543 -9.5381975 4.6075997 -3.7295096 1.6953902 -10.675639 12.918989 6.196016 2.3638437 -6.630937 -9.239257 16.229097 25.629076 8.86612 3.700775 2.303352 2.439458 0.8192122 17.366096 -24.74283 -17.847914 -13.270258 4.5591784 -16.04755 -6.621536 -9.912843 11.877928 -2.5686176 12.445874 -4.303179 21.774332 -10.352031 -9.177657 2.47655 14.833202 3.670352 18.165552 23.484327 -3.8774362 -13.174917 12.375465 -4.043641 -7.2054152 -0.62954634 -14.209669 0.93522406 23.793795 2.7522118 2.6114974 -12.9651575 17.158754 5.5504727 24.552439 3.7156692 20.606731 -6.370371 11.006572 -19.799759 3.7592473 9.628979 8.305861 11.851427	(19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA.
19255	3.4528885 3.7264957 1.6358306 -10.462115 3.8662803 -5.848796 -2.7003672 9.501021 -8.370149 4.325473 6.3962464 -13.050706 1.5146952 -6.002525 -3.3625207 -6.3079734 -3.5946493 8.965757 -11.916379 -2.2480178 -7.583743 -4.6839476 0.9061775 -20.74365 -2.4488575 13.021263 0.30387855 11.450334 -8.951525 -6.7714233 1.5419629 -6.8679295 0.03273015 8.576944 8.350488 8.798214 -9.100479 22.376104 -3.621057 11.8424425 -4.155319 -14.43464 -0.5422362 -2.3540196 -15.096441 -0.8801754 -4.9478755 4.8851366 -0.79809445 9.579902 9.723727 5.957304 8.372783 9.123034 6.576353 -11.769975 2.344555 -2.753138 2.3514857 -4.2468762 -3.228497 -16.737242 0.9247557 18.869263 10.46967 0.35021192 -2.7451828 -1.7657764 4.3508935 -3.3962424 -0.7211859 -4.402555 -5.4132 9.807782 -2.6054208 -0.071792945 0.34568813 8.002984 1.3984245 1.1881685 -10.32413 -3.3815584 0.94936216 10.546103 3.2580183 -0.3169341 4.739049 4.4991636 17.11898 -8.955454 4.2381735 11.553996 9.030016 -2.0911283 1.880984 -2.68428 1.6569688 -0.9497065 8.296054 12.880413 7.9555573 7.636383 -7.336404 -0.44600233 -13.948417 9.254873 3.2389328 3.318559 6.229695 13.701986 -6.295049 11.310565 -11.300205 -2.5094445 1.6907184 -2.1721334 -0.8315878 5.6655173 8.710387 14.952271 17.067299 6.778059 -11.765999 -1.1053959 4.9568934 -20.814009 8.832893 14.631344 2.8917463 7.9586415 17.242651 -11.989276 -4.793597 5.281381 9.157666 -4.124925 8.424602 5.0819106 19.684866 -2.5487218 -11.057772 2.6710575 0.92880356 7.3280444 16.278175 -22.284632 -9.197807 16.54598 -11.93931 2.3960292 5.517364 -0.8869827 -8.936389 4.4932413 -9.373048 6.396638 9.124188 15.746598 21.609991 0.30450624 -14.112505 3.2128181 -9.054824 -11.036027 11.470952 2.6609569 8.192468 14.905141 -5.990955 11.226322 6.1189704 12.186271 -2.398112 1.2084441 -3.7947328 -1.2031033 20.15739 6.72194 -19.957027 -20.008354 2.2269392 1.7936978 -6.7940636 2.068304 11.47121 7.7484155 -3.609429 0.5922737 8.391716 14.620485 3.9098272 18.513311 -5.6689754 -0.7966316 -1.9618769 2.4517248 0.47255373 11.327855 9.121956 2.2518132 -11.875636 -1.5483236 4.932773 5.319365 1.9954354 -13.876219 1.7255905 0.6644216 -0.34866276 0.48630646 -6.7728305 -1.03954 8.927978 -15.072933 1.5923213 -2.955189 -12.451784 -2.7472992 13.301083 -6.022275 -5.6696334 8.870003 -8.315792 7.047633 -27.734585 3.4917986 -7.324373 0.30448604 -10.718159 12.41939 -1.2274293 2.4886851 -9.546153 -6.257899 -0.05756433 1.2124485 17.054586 1.6016924 -5.8904 3.228954 -1.9736705 -6.1640677 4.8659205 -3.11392 4.427479 5.3644257 5.2773104 -4.5306616 -6.5477767 11.02462 8.959861 -2.7734556 -2.8909504 3.45421 1.6392297 -4.398722 8.731069 -12.022745 -11.419903 -7.516956 1.561789 -9.000975 -0.6501613 -6.6526365 7.87475 -0.85454774 0.802257 -12.414532 11.245685 -4.5281672 -9.434967 -6.17659 2.7120554 4.399464 -0.9283134 16.578215 -7.568316 -6.9550414 10.737226 -7.712471 -8.689164 -2.6532228 -4.2130837 -5.3842025 12.2397175 5.9809675 2.7056005 0.05994545 9.579787 8.86915 12.792666 3.3744295 7.945334 1.1390196 5.1834545 -10.937285 10.26964 -1.5456592 7.5475445 8.541945	Dotriacontanoic acid is a straight-chain saturated fatty acid that is dotriacontane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a metabolite. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a dotriacontanoate.
49852407	-3.5008185 5.827937 2.4462962 0.21047918 0.9218366 -20.725325 2.0999053 0.18757948 11.182381 4.6845584 1.4935347 -5.966354 -8.592575 5.868959 5.954222 -3.7011597 3.598668 -8.230733 -23.1791 11.050734 -7.099557 -14.432723 -9.954579 -5.3498635 -7.5038867 1.0223807 2.1730487 6.3758817 -0.7352449 -5.5680237 0.98716944 -1.638561 2.572966 9.618067 14.132354 1.8318851 -5.5167255 10.305719 1.9930643 -0.6988508 -9.62011 4.5960164 -0.5021353 2.296489 -4.503266 0.05547653 0.88183314 4.9928317 -2.1373312 20.078102 6.6538258 -1.3205876 10.632265 3.349815 12.919391 1.4529136 -5.363003 9.550925 -3.6881661 -3.2725065 5.681504 -6.545008 1.0579942 4.7157598 -8.049489 0.7845429 4.9651814 3.5936873 0.1788945 -6.0796485 2.4414241 2.8696768 -8.782189 3.5067477 -0.47561353 -6.9283004 -16.861197 11.655445 1.2232735 4.0990825 -7.1917815 -7.7405705 -5.5135 3.6258805 4.3964505 -2.812195 5.9093523 3.2875676 8.255017 -2.6054425 -1.239995 -0.5320503 -1.6196531 4.7521873 -1.5689832 -3.5006578 10.980542 0.6608144 -0.42039746 -2.310321 6.1085534 0.017145522 -14.001979 0.41509634 7.9734225 3.1339943 -2.292968 0.1281295 2.342856 4.6915717 -10.254453 5.206359 3.6911504 -2.534364 12.697152 -7.6111193 -2.966696 5.987481 8.090498 9.716113 9.465063 2.6098971 -11.262978 -5.90512 7.4986415 -16.78743 16.415707 6.6861444 -10.748718 8.189002 0.8510248 3.603293 -11.021882 15.871179 18.469513 3.3635035 6.6728354 -3.8299396 14.538032 12.471963 -7.742616 -0.34401268 2.9141932 3.2807534 21.886478 -6.67829 -8.201097 15.264384 -10.541199 1.0628527 8.974854 1.6758304 -6.8331914 2.2517796 0.5984576 5.5171366 16.66914 7.922814 18.122911 -3.4192224 -16.397303 0.8742514 -9.843743 0.6919681 5.086783 -3.1322193 25.206762 6.835958 -11.3291855 -0.8711947 9.245804 11.018759 8.656354 -1.7657833 -3.1623664 1.4992684 14.346353 13.357765 -2.7694833 -1.8309867 -9.497645 4.652992 -9.66278 0.62533337 1.9545127 -1.2910186 2.7230554 -6.929269 3.587902 -0.6886083 7.508418 6.1561193 4.166578 6.8944597 0.83644176 5.0720444 3.6348855 1.7366472 1.187351 1.4006025 -1.4882863 -4.2773356 6.6984377 12.734906 5.39142 0.68499506 -1.6266356 0.5424879 0.26076 8.396186 0.6502207 -2.3145964 -7.1350675 -2.6358266 -3.5257215 7.8696995 -1.9490308 -1.317525 3.557338 -5.6730957 -3.4277728 -0.26654634 -3.25413 9.255845 -3.536128 -9.7959795 -8.656694 4.5807796 4.5031533 5.136872 0.24175237 4.4397283 2.1923048 2.1817517 -2.352904 1.1987729 10.6618 -0.6237481 -14.3365555 -6.160533 -2.8937538 -1.5427756 -0.86805815 -1.6232904 6.34492 2.3087242 3.6859179 -7.810628 -3.553844 -2.43055 2.8528 4.3237853 -4.8669653 5.317397 3.8353035 7.2780986 0.2574138 -13.390624 -5.634426 2.9087186 -5.1956663 -6.2305794 3.1292894 -0.7512258 1.4654424 -5.094221 6.361252 5.836322 8.296829 -0.4514448 1.0541013 -0.51557684 1.2577759 3.218564 15.120676 12.244555 -1.4252157 -6.8790975 8.226077 4.82322 -1.5344348 -2.9244356 1.6727126 2.378696 11.164939 -9.892469 -3.0699368 -3.7973435 12.733601 3.8948805 7.3971095 -7.768702 17.139956 -2.3467677 3.1948738 -13.963714 -3.0126486 -3.2686784 9.372825 4.3772964	2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 6-O-sulfo-beta-D-glucosyl residue attached at the 3-position. It is an amino disaccharide and an oligosaccharide sulfate. It is a conjugate acid of a 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose.
49791946	0.927764 10.272982 6.0487742 -1.266032 1.8408613 -24.249516 0.63102055 2.5256681 11.811805 7.3084245 4.734171 -6.6479235 -12.971613 8.096825 5.9263964 -3.4127607 3.414756 -6.949806 -25.579512 13.5349 -13.125462 -16.675642 -16.255795 -5.3344617 -11.201219 6.447465 1.860743 7.3503995 1.6385384 -5.2983494 2.0261486 -3.978944 1.7797629 11.0276165 23.436682 -2.131114 -5.0822606 12.723669 0.9208161 -2.2913325 -15.231647 -1.4836948 -3.6780975 0.59437525 -3.8933384 2.1037657 1.7374756 6.2579374 -3.0064154 22.86522 14.133897 -7.095313 15.076891 1.6327013 18.805628 -2.0213706 -5.83136 8.305015 -9.4496565 -1.6884105 6.600504 -8.4941225 -0.39819342 8.932228 -6.2109504 -0.7341387 3.3185935 4.725985 0.87272143 -9.211925 -0.63064015 5.7905664 -12.009928 3.951678 -0.071114734 -6.4697194 -22.19464 12.633097 -0.2581057 5.0000153 -10.901127 -10.176493 -4.475241 3.5778952 3.9979107 -4.7605133 14.601262 3.8389359 8.9520235 -1.330244 0.9415122 1.283047 -1.4681382 0.82632947 -7.7388 -4.8414154 9.889926 2.4184556 2.289027 -7.35843 12.172223 0.5288138 -16.337902 -1.4364142 12.224974 2.3616154 0.31987095 -2.0963905 3.3904948 5.2028794 -10.984295 4.3531456 5.576592 1.811276 22.245134 -10.363204 -3.5189052 1.623191 16.217981 7.2700157 15.87078 3.1052353 -19.364338 -3.5785918 8.011321 -24.20595 20.62292 9.520524 -13.412029 7.5951233 2.015605 5.400179 -13.51511 17.460781 24.07536 6.0147486 12.110015 -5.748019 16.300564 15.041509 -7.31725 -1.1429445 5.3066287 7.112401 24.264225 -5.0887547 -4.3332677 20.744888 -14.821585 3.2996254 12.351836 8.917914 -13.912679 -1.8784649 0.84753966 7.970437 23.570915 11.852915 19.937672 -3.7197618 -19.836582 2.997736 -10.518444 0.19079964 6.742683 -6.9500847 29.617481 7.8078403 -17.448275 1.2662868 9.920207 14.300535 8.140228 -5.4512744 -2.2200918 -0.5163365 13.72489 12.759714 2.3843343 -3.386798 -11.932066 5.7857733 -9.781912 -2.2227967 0.38768935 -7.669898 4.067243 -10.707388 7.5248103 0.7045704 6.1641498 11.090758 0.9762477 8.516754 -5.4914174 8.668728 1.1803986 0.0048392564 1.7592437 5.2758694 -2.287862 -1.9123799 8.842667 15.610473 8.297455 0.79907495 -2.0768597 2.5006354 1.1779476 12.850681 1.352671 -3.9252162 -9.856095 -4.822712 -8.439651 7.5396404 -0.4184851 1.3172073 6.6048493 -7.951558 -3.841281 -3.5496886 1.6827357 11.03473 -4.1860375 -15.129961 -13.098087 0.22295736 1.9931194 6.411721 -1.2784804 4.098428 3.5302663 5.0832644 -0.14710769 -0.46499124 14.907942 -2.427012 -11.588007 -3.6479437 -1.3643411 -2.324978 -1.4554108 -3.8309968 10.121246 0.61261487 -3.2212155 -5.5377946 -4.196712 -2.9038706 4.319931 1.7778907 -5.769344 8.533148 10.032327 11.075233 -1.4368569 -23.686548 -3.4101195 7.019343 -6.862091 -3.6646838 4.1620903 -4.3204136 4.4138637 -4.9679327 6.982841 5.4382806 12.697264 0.48165593 -0.1982042 2.5713835 2.225499 -3.3488078 19.52413 12.140214 1.3895379 -12.056159 5.6096344 6.5401134 5.0767865 -7.2184367 -2.3618107 0.19626659 12.395285 -13.743533 -7.9054236 -6.248545 12.820327 3.9397054 4.6295547 -7.5876412 18.609066 -3.6150274 3.5586116 -18.037327 -4.4728117 -5.2651324 9.848021 4.1165934	Kanamycin A 3'-phosphate(2+) is the doubly positive charged ammonium ion obtained from protonation of the four amino groups and deprotonation of the phosphate OH groups of kanamycin A 3'-phosphate; major species at pH 7.3. It is a conjugate acid of a kanamycin A 3'-phosphate.
82400	1.3883753 9.72823 1.291302 1.153588 1.262893 -13.893952 2.877661 3.5523093 6.973386 3.5921695 2.3243704 -4.6219454 -4.853706 6.530264 2.2282097 -1.1962857 3.642829 -2.3621302 -15.906413 9.395662 -5.714492 -9.802652 -9.417249 -2.402492 -8.384261 1.7589936 0.21436656 4.323243 -0.034424745 -3.1945772 -0.33593792 1.3912476 2.8572025 5.5370903 11.318181 1.2113793 0.18152301 6.2259345 0.0807548 -2.0306847 -7.65939 3.8596737 -2.9384673 -1.9874719 -5.963635 1.5458045 2.2786298 1.1153055 -1.0214515 7.537256 7.038871 -1.7908866 5.1498694 2.1667647 10.038846 -1.1798841 -2.1593704 2.9605997 -4.9054275 -3.88104 3.1567466 -5.4596143 3.6962664 7.7690825 -2.847779 1.1578469 0.8347849 1.618628 2.0637834 -2.6537664 0.4831033 4.518863 -8.481307 4.5090265 2.0445683 -0.82942915 -10.040124 7.1179895 -1.002926 1.7264568 -2.6363294 -4.895601 -2.750291 0.25402492 -0.55051446 -0.76462066 8.452539 1.7005277 5.538888 -2.9392798 -1.8007108 -1.1649927 1.8803456 0.079358295 -2.3059087 -1.1516641 9.337682 -0.38990197 3.20589 -1.7837805 7.150606 2.8515604 -9.232298 -1.768332 2.4620302 -0.22566529 1.2059686 0.7543848 3.7487998 4.6413774 -6.158026 0.39604747 1.1754187 -0.3404891 8.552594 -4.2069907 -2.3218875 0.24892578 5.962812 3.85388 6.7855444 1.6180674 -13.073394 -0.31150037 2.7260096 -9.451705 10.062381 6.454977 -5.9929857 6.728836 1.8344548 3.4680705 -7.814295 8.966259 15.071727 1.207064 8.141107 -1.3596784 10.002805 8.176101 -2.0608056 0.52158093 0.6921242 3.3109741 13.829248 -6.1674676 -4.4069815 11.727404 -8.913354 3.2583544 8.667945 1.9652768 -9.940949 0.38383418 -1.4639072 5.83645 11.748574 8.197749 11.488184 -4.168421 -8.499403 1.6919731 -8.92807 -0.41195685 2.8877475 -3.7978075 17.63839 2.993621 -6.734385 -1.3600839 6.210665 8.114803 6.6387653 -2.6248562 -2.052861 -0.0802491 10.234409 5.312237 2.219159 1.4379725 -5.503865 0.36495048 -5.681278 -0.74003494 4.012798 -1.0227575 4.352249 -5.316556 0.7117543 -2.3826365 4.5154796 5.558333 3.5585775 0.46332237 -0.63175577 5.9948726 2.9372196 -0.3241135 -3.609502 -0.34127665 -3.5949419 -2.5443587 6.74937 7.12754 4.8099008 2.0392838 -1.4709752 1.0667661 2.6480887 8.01365 2.89141 -0.32738805 -4.826134 -1.018956 -2.3201013 3.637477 -2.0157619 3.6075459 6.9082785 -2.7480876 -4.779266 -3.2964528 -0.1562376 6.050016 -1.8773998 -7.5331306 -5.7522035 1.3991096 1.5827036 -0.0596186 0.5469763 3.3135426 -0.22176847 2.7662394 -3.112704 -0.8269565 7.758522 -2.1988955 -6.207753 -3.8476236 -1.603755 -0.607699 -1.3110976 -1.0242774 7.293812 0.04846687 -2.121019 -4.4404035 1.1469398 -2.0512762 2.4349482 1.5999343 -2.417117 2.6399148 3.0725458 6.043885 -1.3338327 -10.146781 -3.622198 2.7290134 -4.527522 -2.6007655 1.2350729 -0.018624462 3.198863 -3.101834 5.6887283 -0.5038943 2.815546 -2.414435 0.3435648 3.060688 2.9797397 -5.573584 9.452419 9.571435 -1.851802 -8.772296 2.217364 2.964651 4.2923555 -4.544841 -2.8254972 -0.7204483 4.1750226 -7.6218395 -0.4283272 -3.6887293 5.1353946 -0.15761234 1.7576036 -6.176098 7.6996517 -2.0721147 1.6189681 -6.159581 -3.7813287 0.7521572 5.6334853 4.422329	Alpha-D-glucose 1,6-bisphosphate is a D-glucose 1,6-bisphosphate in which both phosphate groups are monophosphates. It has a role as a human metabolite and an Escherichia coli metabolite. It derives from an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 1,6-bisphosphate(4-).
91972301	10.563532 10.7023325 5.0953116 -22.16288 9.591207 -12.415831 -9.370873 21.030783 -19.345184 12.246453 15.446646 -34.46787 0.044780493 -10.2531395 -9.23086 -10.716799 -9.349912 19.658117 -27.910109 -4.843995 -21.030523 -14.157315 -3.80962 -46.58478 -8.739548 36.306263 1.5902424 30.68163 -18.098385 -17.290464 5.77667 -17.429502 -3.6219614 18.108166 22.82754 14.883261 -24.350231 49.330105 -12.281221 24.572468 -11.144954 -34.94554 0.7544583 -3.8413618 -32.58859 -1.9455398 -11.076711 10.516681 -1.5698171 22.613565 21.575418 10.337549 19.495779 17.7469 17.391338 -25.14103 6.401579 -2.8637712 1.880019 -8.59992 -7.064474 -37.4797 2.0302272 44.35313 25.33089 -3.3119428 -4.329441 -3.0974169 10.117241 -11.624548 -3.4142795 -8.00166 -13.9930935 19.968498 -3.8140292 -1.1179874 -0.9703501 19.632778 4.043914 2.9849448 -24.520994 -7.4647303 2.5209334 24.067778 7.297192 -2.485531 15.422535 8.907109 41.43352 -22.173273 12.242289 25.64647 20.484943 -8.714827 0.5858833 -2.3757808 0.89693683 -0.9607493 17.470251 26.687605 18.755728 17.35923 -19.562408 -1.1324402 -26.200819 20.432762 5.092562 6.25023 12.862606 35.856155 -15.415729 20.498941 -25.19531 -4.2788563 9.938687 -6.175166 -0.879088 12.131794 23.17038 34.214733 39.726597 16.462612 -29.113007 -1.8168293 11.904509 -50.082455 24.19086 36.270027 4.5398464 19.794546 41.102848 -26.245232 -14.008561 14.080257 23.35062 -8.83309 22.997164 12.549673 44.055363 -5.6092677 -25.184875 3.9149075 3.5806062 18.5028 35.64556 -45.5757 -17.17787 37.588154 -25.574451 5.677077 9.906146 0.49293292 -22.392124 6.2892094 -19.17633 12.424346 23.202698 34.154396 48.72373 0.30272645 -34.250618 7.847738 -22.018183 -27.78685 24.013508 4.942839 18.521973 33.146416 -14.695309 25.95842 11.089907 29.128208 -6.9041166 2.0437324 -9.952346 -4.148799 41.934032 19.787916 -43.945484 -46.736923 4.3517976 7.038345 -15.46252 4.136933 26.554567 13.820363 -4.2538733 0.19669248 22.249857 33.77613 6.9597993 43.816433 -12.913458 -1.7252727 -4.5322003 7.8040714 -1.8068218 25.762987 19.646988 6.129718 -24.039825 -3.7606783 13.025147 11.998346 8.347936 -30.78735 2.559708 2.0224178 -2.0665984 1.4552133 -12.473084 -5.437464 19.147896 -33.410583 0.9985286 -4.4455853 -26.476328 -7.4667416 26.340525 -15.812443 -9.601122 14.872457 -18.2187 15.65423 -62.341763 4.181559 -19.49742 -1.8236681 -24.422766 28.422018 -1.5588584 4.237451 -20.338905 -12.400351 0.9556384 0.7535328 39.582867 3.1932766 -12.179473 5.9785576 -5.3178396 -15.210804 9.112024 -6.6266456 11.773733 12.636832 9.97457 -8.7358265 -12.506828 23.7726 21.518364 -3.394516 -7.002278 13.534376 4.011157 -7.4870896 20.40849 -30.654308 -27.683037 -14.666212 3.6788135 -20.078913 -1.7288213 -14.353009 16.547436 -0.18971048 0.44517803 -27.997723 28.32363 -10.877548 -21.239952 -14.808813 1.4687153 5.9699736 3.9066126 35.280483 -14.3499775 -19.140636 22.71989 -18.033617 -18.3397 -9.763259 -12.010655 -10.647178 30.433353 9.1175375 2.7452393 -2.4030282 24.46238 20.54321 25.364853 6.1893964 22.426188 -0.04516711 10.448886 -27.3563 22.465788 -4.9545317 15.795972 20.706997	(2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoate is a C78 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoic acid.
31161	-3.7280993 2.163832 -1.8465711 -2.3682594 0.21331038 -8.008167 -5.9792895 2.4056334 0.51301163 1.3064418 9.3045635 -9.716066 0.53331935 13.642733 8.673868 -0.1755698 6.55746 0.45349172 -13.643248 5.8084936 -3.6033366 -6.1490235 1.9968376 -5.5499325 2.7406366 -1.0869331 -1.5636153 9.231338 -3.527973 -2.1881888 -0.109118074 -1.4579439 5.3566113 4.624873 0.8562863 4.700143 0.33103755 2.0286615 2.4035902 -2.030268 -0.86013794 1.4592614 -2.4684486 -8.368477 3.570211 -2.885449 9.504105 -5.324713 3.0616353 8.62128 6.7302775 -0.52626455 3.2607155 4.707731 -1.6899228 2.9668038 -7.6805296 -4.5825996 -4.047685 -1.9431186 -3.9207978 -4.076939 -2.7167618 1.6759005 -0.16366112 -1.995385 1.7066749 3.14254 -1.3846967 6.0302076 4.64785 -2.9845464 -0.4551251 1.6709079 -3.356326 -4.9018636 -8.349556 11.998677 8.772554 8.150879 0.39568645 -5.7330937 -0.10080621 -0.012267955 1.3704389 -1.2044377 -1.5191337 -3.2397096 11.099554 -4.3677874 -1.8056353 -7.559358 -0.35030037 -0.5663667 3.3182154 1.6183956 1.8299078 0.7403676 -4.6079555 0.14677045 -0.21445322 -8.789894 -8.607961 -2.5033057 5.846659 1.9458804 -0.6639458 -4.8337092 2.7785552 -2.2903538 -5.8611403 -1.3291291 -2.5831118 -0.14905857 8.405143 -3.9450014 0.46734405 -2.7073588 2.9504547 7.7298903 5.20045 0.72427046 -5.5524583 -3.4016273 8.464076 -6.617815 5.3322167 5.6019206 -6.7855268 2.0962105 2.4178572 2.0426104 -8.451103 0.48417693 11.265302 6.4972987 -2.3641076 -4.2910314 4.086692 8.826125 -3.9755518 -3.7063477 -2.252788 6.1897817 11.000472 -6.4058547 -1.4470826 0.42221254 -6.9319477 0.17501234 9.701664 -3.22838 -16.121088 3.4259107 -5.232924 3.8688533 6.6574464 1.5237447 -0.71834886 -8.294797 -3.5101132 1.1858633 -1.5738754 -3.5770817 11.667566 -4.564106 12.344211 5.726042 -2.6451585 -5.3624673 0.20082162 3.1267343 6.609298 -3.0170016 1.863365 -0.41360724 5.063523 1.2357287 -4.5939884 3.8203795 4.5808883 -3.2341716 -9.899049 -3.8300476 4.197607 -3.273449 -6.552046 4.196716 0.059864018 2.3435853 4.9592175 -1.1984373 0.99843746 0.6321026 -8.054981 -0.28101224 3.8008885 -2.992556 -1.9426788 -2.3682299 2.0320342 -8.810781 2.4998279 3.7570572 -1.2514874 -0.9158073 -1.3555441 -1.8909206 5.1958637 2.5000722 -2.9571261 6.7149076 -0.09769597 -0.42000926 3.8448517 1.2986838 -1.2149653 6.351123 -1.2300848 -4.3435435 2.3373232 -8.920039 -5.4170585 -1.9191341 -6.1465697 -1.7687253 8.57706 -3.6341 2.0434437 -6.1722426 4.769714 9.79048 2.1862853 -2.1835632 -4.995194 -0.07078908 -2.4084072 1.1598163 -0.6379966 -3.438254 0.6534562 -7.178788 -6.094245 -0.6180409 2.9064407 -2.0021877 4.103923 -0.7784011 -2.4773068 2.2026577 0.67683965 6.3147097 4.891869 0.9501187 -4.03363 -1.2058797 2.4763012 -6.760025 1.6485094 -6.655845 0.04104443 -6.2868934 -5.4314227 5.2607446 -7.8496046 0.26671004 -1.2601743 1.3129255 1.1292573 6.159145 5.3872848 -3.5082986 -0.39082497 11.824819 9.868268 -2.1637416 5.6542077 5.9360375 3.1462228 -1.3589475 -10.152691 -7.069839 -6.239059 6.8793473 7.1727223 -5.644832 3.7367377 -0.24079618 8.198687 1.987243 0.37319264 0.79688096 7.5835915 -2.2536507 2.93023 -4.0806513 2.2345307 -2.938447 2.8935382 4.1769648	Pedalitin is a tetrahydroxy-monohydroxy-flavone, with the four hydroxy groups at C-3',-4',-5 and 6, and the methoxy group at C-7. It has been isolated from a number of plant species, including Eremosparton songoricum, Rabdosia japonica and Ruellia tuberosa. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a metabolite. It is a tetrahydroxyflavone and a monomethoxyflavone.
91825605	5.5733337 15.144391 5.544899 -6.7713766 1.6951618 -18.84829 -2.11308 7.807115 2.9591658 5.93009 9.620838 -9.665922 -3.9113772 2.3656669 -0.065768346 -5.962533 2.9564419 1.7595928 -22.213346 6.9599895 -12.3436985 -12.416563 -5.809454 -12.128931 -10.728166 6.4997253 1.1575806 11.336606 -6.190234 -9.956958 -0.35246447 -5.8919787 -1.3935282 10.657435 17.463339 5.15147 -3.3353097 17.204596 -0.85225105 6.520535 -11.59824 -4.1591578 -3.652468 -7.5796165 -13.4545145 1.8604388 0.37616184 5.266247 -3.3631747 12.516777 16.637531 1.184613 11.562177 5.8493056 15.50961 -6.7676964 0.24475116 0.8460461 -7.6352882 -5.24731 3.0267167 -14.473589 3.498128 15.509585 1.7224545 2.7360237 4.0800867 -0.0028815866 6.6576395 -4.665297 0.34803355 3.9816394 -13.722305 7.4722505 -2.466718 -1.5317698 -14.17559 10.995773 2.2028427 4.261522 -9.000277 -8.610173 -3.5889735 5.2052193 2.7150664 -0.7510737 11.64967 8.165488 16.226671 -7.013106 1.44377 3.7281637 4.529112 0.052483015 -3.6269712 -0.14090136 13.445405 -0.97029394 8.643617 3.0179918 12.031947 5.415047 -12.100715 -2.587504 -6.8268876 2.1248014 1.8637601 -1.786747 4.647273 12.594067 -10.7144985 2.856884 -6.5651784 -0.6230387 10.442379 -0.5643397 -4.196667 3.2705097 12.530118 9.158986 17.666222 1.8483005 -17.160788 -2.694921 7.0089884 -23.65372 18.051876 17.214651 -2.5833158 13.684367 11.348188 -1.84696 -11.7470045 13.131506 20.27043 1.7162185 9.861266 0.5801503 21.469048 9.062604 -7.2523146 -0.197831 -1.174539 6.266051 23.141468 -18.448904 -5.120517 20.405994 -13.822989 3.5303125 10.412611 4.5862837 -15.286941 0.34009728 -3.1788297 6.867994 17.716785 17.18291 24.15298 -5.119364 -19.192245 4.746821 -12.615544 -7.3731694 9.392842 -5.004423 22.100725 10.742105 -16.136478 6.3641663 12.397147 17.298445 3.069486 -0.2507304 -3.7023556 -1.6209649 20.691656 11.557506 -6.0916724 -11.230053 -3.8353102 3.0584764 -10.632118 0.6587856 5.955634 0.74986064 1.5233828 -1.7380123 5.8261504 5.7764926 5.601775 18.950396 2.214365 1.6351283 -2.9171715 2.1809072 5.3301954 6.5018406 -0.47860193 1.4455873 -10.147884 -3.53901 8.160525 13.057613 6.195935 -1.239739 0.6847682 3.1487885 4.6073637 11.287801 -3.62752 -3.0314097 -0.54195464 -7.1064024 -4.246868 3.1016722 -6.5058374 -0.39824504 16.08376 -3.783337 -6.081522 1.9810172 -6.856288 10.412833 -17.878206 -5.9871144 -7.8927236 1.6723039 -3.952136 4.512147 2.691636 6.842903 -4.59255 -5.404688 1.3546755 1.1928911 20.170202 -3.2692196 -9.245901 -2.4124904 -0.24358968 -0.9452298 2.5994089 -5.0884395 11.00213 1.3963428 1.3324387 -3.1722226 -1.8007305 3.8094954 7.346413 0.024977043 -3.3586426 2.1169934 5.7162337 3.6663988 4.4366884 -15.180028 -7.1104307 -0.41692048 0.42370516 -6.7675014 2.5983438 -5.6562123 10.395636 -2.338398 1.5228837 -3.182011 10.729421 -5.659107 -3.5031786 0.4241769 6.4456005 -1.030751 12.860143 18.207613 -3.728788 -13.8496895 9.301599 1.9083652 1.26217 -5.9732876 -6.2638254 -2.3610337 13.688249 -1.9335918 1.5796254 -9.309655 8.149396 3.403024 12.08929 0.05544676 15.574486 -4.085614 6.487792 -14.401457 -0.8822634 -0.11235291 8.641479 8.505575	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-) is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate).
86289788	1.7874824 3.796363 1.1144247 -5.5758867 1.2611121 -8.10213 -1.4147708 4.6320114 -0.03388527 3.7254815 2.3196118 -6.709043 -2.7932281 0.69233614 -0.11648848 -2.0076969 1.4930321 2.154867 -14.476263 3.0600948 -6.052024 -8.744742 -3.3327372 -11.737687 -4.979434 7.035772 0.5112348 9.306317 -3.8844047 -5.2035275 1.1232669 -3.701944 0.9686713 7.3049912 10.422466 4.829587 -5.7159977 14.797671 -2.8675215 5.1455126 -6.605087 -5.1773624 0.6308832 -0.66426086 -8.1403885 -0.9963038 -1.9299177 3.2679987 -0.21723932 10.873609 6.7405343 0.5787341 7.2765174 3.5458581 7.478869 -4.534036 -0.16018963 2.0714033 0.26064095 -2.1773357 -0.6030087 -9.802565 0.69707763 12.37699 2.84581 -1.1462722 0.20994684 0.83674055 2.7106478 -4.80953 0.021152794 0.6157423 -6.735981 6.74737 -0.769357 -2.4072504 -5.8138533 8.239133 0.9117121 2.6437368 -9.56281 -4.5603952 -0.08354562 5.949195 3.6597893 -2.2620337 4.15789 2.47466 11.572834 -6.001244 1.0593092 5.563156 4.8042865 -0.29083452 -0.430723 -2.2572198 2.858875 -1.1652867 4.2709436 3.9080224 6.8201933 2.6506512 -7.1910453 -1.7476898 -2.775734 6.570505 -0.49067456 0.13894814 2.5268333 9.523276 -6.29814 5.9991827 -3.9362688 -1.2320575 5.9281144 -4.50121 -1.2526097 4.447801 7.1687627 9.118797 10.550787 4.188839 -9.599482 -2.171047 4.3582473 -17.505875 9.835687 9.126452 -3.9069414 6.286495 8.271754 -5.034687 -7.8621526 7.65545 11.221678 -0.023159921 5.9934254 2.4346452 14.394591 4.08461 -7.935529 1.3371742 0.3591773 5.1983733 13.967887 -13.000903 -7.869812 14.288959 -10.43766 2.3285275 5.6642604 1.4108305 -7.39759 2.500581 -5.284587 5.2076907 11.011973 11.20281 16.649141 -2.432814 -14.130801 1.6125009 -7.419182 -5.4239526 5.890175 0.18401414 12.80819 10.822326 -7.103268 5.2425637 6.0842304 9.54412 0.85497427 -0.20914641 -2.7730677 -0.9883209 14.758695 7.659836 -10.697162 -9.817381 -1.0784237 0.9557691 -7.722882 1.621852 6.5107784 3.0231907 -1.8850505 -2.3308434 4.523205 7.0488973 5.286697 11.817055 -1.3830814 0.033572808 -0.53607136 3.624358 1.2934217 6.281229 5.627931 2.3047752 -6.207717 -0.42310187 5.018822 7.734741 2.90952 -7.0500526 -0.188179 0.061923467 -0.8271979 2.907834 -1.715399 -1.4228356 0.7063924 -9.553039 -0.023137271 1.7682623 -6.037712 -1.8811116 6.942673 -4.4718056 -3.151806 4.059363 -4.702382 6.3665037 -15.363332 -1.3715711 -7.0106993 1.7601519 -3.6538892 6.2499075 0.40340877 1.7088948 -3.6602015 -2.771533 -1.4081836 1.1822503 12.695895 0.9873625 -7.196778 -1.5904608 -1.9399989 -3.3842163 1.2023203 -1.1937348 5.2301536 2.4763846 3.012045 -3.4710426 -3.6488154 3.1639063 6.6737194 -0.18391533 -3.1238856 3.5457737 2.60938 0.37805414 5.8660035 -10.845415 -7.321713 -2.5352924 -2.5288956 -6.15966 -0.4714149 -3.5021272 4.3271856 -2.0569086 2.7078671 -5.7034974 8.177004 -2.9031909 -5.1675296 -2.1230402 2.5857775 1.4123954 4.9540935 11.853777 -4.228145 -6.5949345 5.4175262 -2.2198963 -4.4601393 -2.95106 -0.465835 -2.6815934 7.7652826 -1.5953541 -1.4353033 -1.7939938 9.197251 4.8611803 6.641444 -1.602253 10.476162 -0.36913982 3.2084875 -10.784442 4.4834747 -2.0697932 5.993901 6.274972	Oscr#28 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 16-hydroxyhexadecanoic acid (also known as juniperic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of an oscr#28(1-).
2227	0.60979116 3.5413523 -5.7918773 -1.5744693 3.0323133 -5.659721 -7.6301117 1.5604306 -6.5213614 6.9990454 3.158355 -9.560161 0.9269646 -4.237602 -1.5963985 -3.1945286 1.6685992 -1.9348687 -9.522482 1.2953868 -1.4353913 1.1997844 -1.7965996 -4.5124493 -0.09442738 1.4375324 -1.495312 4.1319194 -4.959858 -4.63389 -0.82049054 1.2830567 -0.536884 3.6937296 1.9436685 -1.7780495 -6.766696 2.4301984 2.2955356 3.3812582 -4.1940045 -0.19109413 -3.4117267 1.0431958 -6.61496 -2.3782861 -2.2203307 -1.4528666 -3.7497606 2.1780016 0.5813946 0.70517415 0.6135624 1.5782094 1.4414309 -0.8810176 -2.4467416 -1.9560753 -2.9185953 -3.511844 2.4111917 -3.2103033 2.6855683 2.3680696 -0.5164356 2.7934606 2.6742353 2.924268 -2.27838 1.9502271 4.02352 1.8071959 -7.0264645 0.5819228 -1.9606005 -2.2431505 -0.7808612 -0.14328979 1.8266422 6.945233 -3.7324748 -3.6132321 -7.660653 6.5389066 0.7543553 -1.6364876 0.7004705 2.3217254 5.070264 -0.8449076 -1.069804 2.7044616 -2.9732566 1.4195068 -2.0756028 -1.7613546 -1.406872 -4.406113 1.2659256 3.6866121 3.3390799 2.5726166 -3.4284668 -0.2195943 2.1440384 -1.2799269 4.160807 -0.020416118 -0.38489336 3.0414073 -3.3940213 3.3078883 -3.8187034 1.4067053 4.2822685 -3.1053545 3.316687 -0.27859664 0.3131168 3.4143806 1.6286638 -1.6422176 -2.4209213 0.7348052 -1.02479 -2.9305816 4.3497934 6.5020995 3.2066848 1.8873007 6.6628823 -2.5907507 0.79829365 4.3038034 -0.1413857 -4.919317 -1.0609612 1.6410487 5.893371 0.12481509 -1.5343912 -2.671228 2.678967 1.3189502 6.039191 -3.6112163 -3.573216 7.165367 -7.0950046 0.07499756 3.007779 0.8833967 1.63505 -0.5521295 -0.34190124 1.2182772 3.7885423 4.9618025 5.280877 -0.81045747 -4.704676 -1.1540802 -0.86871254 -2.4823115 4.5093493 -1.8192251 6.430378 2.533635 -0.643152 -1.15715 -2.7725627 2.179013 1.1753256 0.7676612 1.1703037 -2.4663424 4.9974213 2.2218134 -5.410487 -8.028527 2.089788 -0.9256369 -2.9894667 -3.6636465 4.2486725 2.715244 -1.3208681 -3.327414 4.57889 3.8952482 8.179175 4.880658 0.19362468 0.3894236 -6.6002707 3.2669077 2.1190941 1.7960413 3.642629 -0.87772244 -4.3055415 -5.7405252 0.10717939 2.460439 0.4887426 -2.3518207 1.4919119 2.922145 2.7958622 1.9974632 -2.44026 2.874924 2.3113508 -3.4552414 1.9540316 1.7374389 -1.6495373 -0.88695735 3.1312785 0.18437853 -0.1975088 -2.8109798 -0.9586578 2.3848505 -7.700238 2.936324 -2.8950942 -5.689102 -6.051441 3.1881437 -2.7584586 -0.42739215 -4.6774487 -0.033507 -0.20491484 5.2999096 4.0992217 -1.5245318 1.9193537 -1.5313156 2.027072 -0.12492221 0.27423316 1.2044367 -1.4691149 -1.8586386 3.1337314 -0.5521055 2.5606966 4.9409385 4.0983458 -2.2691002 -2.8730052 4.63837 1.3269861 5.584626 1.5218416 -6.4172096 -0.59241927 -1.7568843 2.2901752 -3.7405913 -1.1249332 -2.7619658 3.3435543 0.052436687 -0.06453352 4.821315 2.4443126 0.2746151 -7.1174192 0.20315191 2.7031648 0.62444454 -1.3295798 1.6252645 -0.10629371 0.6190736 1.6950781 0.5510696 -0.5870427 -5.8107147 -0.39606136 -3.837194 3.8043876 -1.8632195 2.4449217 -0.7183343 -0.75412583 -1.8094075 2.9223628 -2.6599083 0.80111736 0.41515845 2.0051677 -3.6130729 2.7543843 2.5488524 2.163551 4.053114	1,4-diguanidinobutane is a guanidine derivative consisting of butane having guanidino groups at the 1- and 4-positions. It is a conjugate base of a 1,4-diguanidiniumylbutane. It derives from a hydride of a butane.
10291003	-0.9073397 3.8930213 -3.9029186 -3.4695725 -1.3799908 -8.236375 -4.901027 2.6236377 -1.4017999 3.2497807 7.175348 -6.8582597 3.0697644 11.393232 6.5128164 -1.1464067 6.495431 0.8740984 -11.988724 2.1518228 -2.4266121 -6.694418 -1.5782156 -7.8529477 0.49218112 -1.5268954 1.4716973 11.951491 -2.8842998 -1.814814 -0.40703467 -1.2073044 4.934744 3.51119 2.9796612 3.35956 2.0590286 1.6502128 -0.05855845 -3.6611214 0.06847885 1.3197867 1.8257573 -7.806462 0.35219008 -3.874885 7.4988127 -4.534511 1.6523057 6.731248 6.648366 -1.2198274 4.9658384 5.8599057 -0.8663397 3.0754051 -7.6671185 -4.501274 -3.4067473 -1.6930788 -1.2292798 -1.8761487 -3.059662 4.1565475 -2.6777875 -0.8842459 2.1992466 2.4675295 -0.5327265 4.507615 4.0995007 0.8048408 -2.5537481 0.88338804 -0.5740708 -4.6528406 -8.350458 9.349759 8.990564 4.7389727 0.31834403 -3.8670735 -0.6656152 0.31425497 0.9502493 -2.5130394 -0.36248788 -5.2480764 9.033486 -3.5625427 -0.79119694 -5.4733076 0.7009312 0.4741535 0.47049493 1.7348443 2.2198381 1.0859274 -4.645878 -1.397088 0.83484054 -8.549374 -9.719039 -3.0024633 5.582516 3.3784497 -1.7641529 -3.7832987 2.627315 -1.3657196 -4.0991335 -2.445723 -4.263203 -2.4848092 6.7318892 -6.7574816 1.2769576 -1.2173309 3.8211808 9.38136 4.351571 0.8094395 -2.2585993 -1.6372669 8.749749 -9.369884 6.559757 5.9166017 -3.763676 4.447427 3.468778 1.2382274 -10.442205 1.0561391 12.611956 5.356314 -1.750751 -1.4517555 6.693618 9.931207 -5.0333023 -1.8609699 -1.5676408 6.872596 8.980377 -10.692492 -2.38755 -0.042155556 -9.252417 1.9609742 6.122763 -3.6452482 -16.52341 4.500158 -1.2968587 0.08642654 6.7366886 2.9818413 1.4172196 -9.227416 -5.399647 2.006244 -1.7800771 -5.3161473 5.378173 -1.8982084 10.277547 6.357009 -4.209886 -5.740323 -0.98179626 4.115502 5.981385 -0.6718574 -0.7572964 -2.8410459 5.077731 3.536924 -4.387237 3.6883936 5.017181 -2.3082273 -11.006399 -4.057469 4.9624524 -2.1494389 -6.4047856 1.8597493 -0.44315898 1.6438953 4.190303 1.6758215 2.2695792 -0.04055758 -5.9701805 0.13373709 6.4063053 -3.2355003 -0.47062826 0.7912269 2.8907232 -9.604411 3.5341883 4.7312193 -0.39198214 0.032072395 -0.38515103 -4.3436966 5.7454 1.0000461 -2.3460586 6.7624426 1.0192171 -3.5663013 4.3767395 1.6192504 0.8460916 1.4592409 0.249525 -3.3778923 2.730239 -6.521873 -6.125287 0.45032665 -7.477887 -0.64809716 4.666974 -1.6782401 1.4588538 -3.5657477 4.8411465 7.0973587 3.2809815 -2.8956366 -2.288379 0.06449854 -2.5302172 -0.4362242 -0.6681943 -5.534544 -0.26330325 -5.685546 -5.7602787 -0.9980055 0.7105034 -1.2941641 2.8777502 -0.010056555 -2.543463 1.859174 2.4690127 7.40227 1.4786208 1.5522584 -2.8189557 -1.6859304 4.3456073 -7.6641755 -0.15317208 -4.5655794 -1.6981056 -6.9028463 -6.510085 2.9802027 -8.819934 1.4722515 1.2483561 2.8416924 2.276628 4.4809465 2.5458353 -3.2043977 1.0398582 11.616392 7.0430536 -2.0172162 4.0553594 6.3484354 2.0987034 -0.62783533 -13.019989 -3.8476515 -6.463778 6.1417494 6.087127 -6.4818583 1.438245 -0.5091679 10.571813 3.1280437 1.9704717 1.5645287 8.51557 -0.1136704 0.39300215 -6.469091 4.05996 -2.9546692 2.6066751 4.340045	Euchrenone-a7 is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 7, 2' and 4' and a prenyl group at position 8. It has a role as a plant metabolite. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
5287651	6.1688995 16.29461 1.2597023 -4.186175 4.5929265 -16.330795 -5.532331 11.581304 9.0068035 7.3212 9.112422 -12.156808 -3.4441822 14.90446 4.9127164 -6.847207 2.7955155 -1.0436993 -22.464252 8.904145 -12.008507 -11.382608 -14.758835 -6.657436 -12.077751 2.5038834 -2.7835567 9.786499 -2.7657285 -11.037103 1.0819826 1.8557221 3.2122035 8.230172 15.556716 2.9306679 1.8897766 10.687412 1.7007027 -3.0509593 -9.369253 2.5567698 -2.0761774 -4.9384522 -9.1117115 1.8906701 7.739719 -2.395593 -0.2634112 2.847485 14.64223 -4.342683 8.701566 7.70337 10.674986 -3.8745768 -1.4706988 -5.482832 -9.194086 -7.0059676 2.5758166 -6.793779 3.9782314 5.902299 -5.2091246 0.8663395 2.3771513 1.6856089 2.1888611 0.87726367 2.1068149 3.0488908 -13.636678 -0.12690046 -3.7230139 0.97676206 -14.339583 8.946263 5.5959277 6.0779986 -3.1345994 -9.094838 1.1843288 3.5158553 -2.0422215 1.6460948 10.026265 6.103303 9.638185 -7.6297975 -6.209656 -2.9512835 2.8147306 -1.3922904 -6.799352 1.2464559 10.288964 -1.639432 2.0802321 0.37390378 6.5884686 -1.0782677 -11.330781 -0.7346258 1.2754599 -2.4349442 4.9566393 -3.821381 4.0764265 11.253037 -9.947349 -0.39694372 -6.7336345 -4.638746 15.92097 -1.8365046 1.3650682 -0.70268637 12.185067 9.171334 15.828719 -3.9407182 -20.666441 -0.34935424 10.539493 -16.459187 23.880243 9.198256 -1.6632878 12.489433 6.2980723 2.563655 -15.153484 12.165209 22.517529 3.6091635 8.567402 -2.1958976 17.24914 13.509316 -0.61622417 -3.250503 0.6902596 8.971482 18.656132 -10.59991 -3.512078 20.186548 -16.462376 2.3020434 12.559181 1.4207461 -19.81745 -1.9262209 -3.0954535 2.655613 14.7213955 12.72165 12.557185 -8.653019 -6.457602 1.0878156 -17.40611 -4.995009 5.9322767 -12.545311 22.908766 6.9872503 -7.2519197 -0.116350144 6.3165874 2.8684669 12.5547085 -6.6656413 1.1589339 -4.0581665 11.370744 3.639707 7.0692954 0.82055753 -1.1190423 0.97510433 -3.3626363 -6.996581 7.875574 -3.8917 -1.4411397 -0.71305674 0.22144645 -4.4889174 15.862034 6.0075736 0.1595122 -0.51810145 -7.1827903 0.5463 -2.5908914 -6.141722 -3.4703119 -2.7670615 -3.260468 -7.9378805 7.3054 13.02672 3.9651866 5.048547 1.1617756 -5.557451 10.733817 10.549307 0.8169047 3.3863223 0.0762727 9.032777 -1.4426962 8.872204 1.3774552 7.3066406 5.609537 -2.4655058 -1.3404417 -16.131878 -7.390594 2.5186095 -10.33456 -10.265328 0.7028836 -7.364992 3.6684105 -6.55959 -1.2306327 9.944568 0.00010180846 -3.7288866 -0.18397018 0.99390507 10.721968 -2.8185058 -0.42122024 -2.2609646 4.400173 -8.0630455 -5.179631 -3.881353 8.531534 -0.9542645 4.095188 -1.6274841 -0.31571007 -2.774332 5.991154 6.677593 6.3237653 0.06992 0.05463129 8.505808 0.37019724 -15.50031 -3.219893 -6.5881996 -2.6644216 -4.0598125 -1.7409222 2.6736107 2.3475008 -2.7689774 -0.5282708 3.7216058 1.7894372 1.3074402 0.35028654 7.30505 10.390006 -0.7905657 17.692709 2.0264244 5.7944784 -8.572264 -0.8149323 3.7096777 4.339413 -8.643 -5.417856 0.058797047 6.850298 -10.201517 1.5704496 -6.991533 2.5899854 -5.5613775 8.102549 -0.022398502 9.824012 -6.554434 4.0328054 -10.170635 -5.4998436 5.2695246 1.0662023 4.5538244	ADP-5-ethyl-4-methylthiazole-2-carboxylate(3-) is a organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate groups of ADP-5-ethyl-4-methylthiazole-2-carboxylic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It derives from an ADP(3-). It is a conjugate base of an ADP-5-ethyl-4-methylthiazole-2-carboxylic acid.
9543032	4.832373 22.735704 2.3710058 -5.8611093 8.079662 -26.797304 -5.77605 15.434458 5.493733 13.027346 14.852993 -14.602938 -1.2705603 11.250641 7.79582 -7.7827654 9.009035 -1.6344867 -35.278652 16.164547 -19.89807 -17.29335 -18.762064 -16.324242 -14.767273 4.982493 3.0650587 17.407568 -6.673861 -15.262261 -0.9306612 0.73604566 5.494982 16.080109 17.628891 8.808612 5.571677 17.113728 1.2389431 2.2058878 -13.964904 4.114077 -4.023957 -8.3761835 -18.627893 -0.41336095 10.143747 -1.4284261 -2.6409469 9.625045 21.13369 -1.1843992 11.4785185 10.60498 15.719186 -4.7131515 1.3614045 -3.38069 -10.495257 -13.084922 4.508145 -9.756832 11.302398 14.31212 -7.3941054 0.27648935 4.9225817 3.3820624 2.9482365 6.419236 0.67906976 9.190671 -21.266426 8.440392 -0.8169032 2.526842 -19.146828 10.088699 7.7985415 9.477179 -6.1354003 -10.673072 -0.39834237 8.451456 0.36475375 -3.3792703 11.864635 5.2858667 16.094803 -10.015897 -5.436097 -5.6303782 6.1302514 5.1017556 -5.8654532 -0.3399654 14.442015 -3.509283 1.8581382 1.4033738 7.858321 7.1227336 -12.515957 -2.03757 2.614014 -3.3972282 2.1823897 -2.2699983 7.560002 19.929396 -17.706192 -6.6756506 -11.890601 -3.0665033 16.713734 -4.2217565 -0.5223267 1.9201655 12.417575 13.852167 15.188737 -2.8905957 -26.931547 -0.96621716 13.162743 -20.535713 29.04251 14.746898 -3.866174 19.316668 13.4233465 2.8816993 -19.46934 20.203243 27.638287 1.9767398 5.45535 -2.2599194 24.319248 18.44382 -0.39612812 -6.39023 4.316336 16.794758 29.847462 -21.662748 -6.666386 25.316818 -24.867123 4.604015 20.416906 -2.0926416 -26.466953 4.0387874 -8.388501 5.735087 20.655897 18.415857 21.471577 -15.386518 -12.236154 -0.7697119 -23.354551 -9.054301 9.521133 -12.778463 34.066345 11.763279 -15.88918 -5.286446 5.467498 8.361818 15.855293 -6.946548 4.203657 -7.1854467 23.745905 8.042519 -1.9053392 -2.0641518 4.793569 -3.8190331 -7.6127543 -3.412264 16.382282 1.7669401 -4.1737933 -4.0836663 1.5923908 -3.2190185 18.219845 7.77225 3.655169 -5.8512187 -7.925151 6.6155863 2.9746723 -4.9669023 -4.0965004 -3.450037 -7.2489886 -14.51817 11.847131 16.353788 2.6460257 4.85119 3.6514697 -5.171735 14.925246 14.612262 4.2402964 8.531019 0.04216123 6.891457 3.1958208 13.301985 -6.158103 10.798158 10.7627535 -2.9869826 -2.339433 -13.968538 -9.955318 6.7496176 -17.052834 -10.555272 -2.6264815 0.46176443 3.3392532 -4.84676 0.52541333 16.861563 -6.3116217 -4.710143 -2.3156326 2.6615171 15.298393 -3.9842713 -1.4295347 -5.3893504 6.257671 -1.4246215 -3.26657 -3.595385 10.379195 -4.825505 2.8691034 -8.904228 -4.369005 -0.7775645 14.07894 10.340959 6.829656 -0.36262143 -4.607889 9.490831 4.5963287 -22.061277 -3.4073224 -4.703556 -4.4120255 -9.378226 -6.6665134 -0.25385046 3.5730538 -5.3807755 7.858701 5.0262837 7.61848 -3.4722939 2.0180483 6.738375 13.595656 0.0519827 25.522345 1.7600718 -1.019942 -11.187891 -1.3310242 2.6278484 0.77916706 -9.946722 -8.569373 3.661534 11.919041 -12.387096 2.2448454 -6.2897863 8.848661 -7.7074 14.281226 -5.0086584 16.086906 -6.610515 2.610372 -17.80795 -2.0282483 8.7671385 5.359451 7.4886317	Anthraniloyl-CoA is a member of the class of benzoyl-CoAs having 2-aminobenzoyl as the S-acyl group. It derives from a benzoyl-CoA and an anthranilic acid. It is a conjugate acid of an anthraniloyl-CoA(4-).
51351736	-5.256514 18.57914 10.955899 -0.5142031 2.2676158 -49.152424 5.1751947 -1.2113514 30.271267 9.868148 -2.2230422 -12.986349 -23.903587 17.999956 12.840587 -7.018591 12.877945 -20.352083 -59.134876 27.834396 -13.620599 -35.38304 -26.88886 -12.306286 -23.164196 6.1982026 5.407042 14.293337 4.1040297 -13.70062 5.22461 -3.6097739 7.933253 21.240265 42.289204 -0.803459 -12.262512 24.559513 5.6921973 -0.2577223 -28.254286 8.74634 -5.085903 3.2923598 -7.092891 1.0410961 -2.274549 17.02258 -2.4817834 51.07367 16.918922 -7.426447 23.980635 2.458112 36.795517 0.88210696 -9.793799 22.74131 -9.209436 -5.0596123 9.965647 -18.354836 1.3350021 13.558519 -13.986963 -1.444913 9.462277 10.285217 -2.881833 -19.597149 1.8864175 11.600638 -22.016293 11.58714 1.4373431 -15.696568 -39.901554 28.454445 -3.6591516 5.33266 -20.417881 -17.700895 -12.358778 6.2484727 12.438287 -4.121676 23.046116 6.852741 18.39281 -9.168776 -2.1725316 -1.8294334 -1.1246356 6.5635157 -3.181896 -13.189929 20.820019 7.995317 0.165356 -8.796237 22.72307 -1.3824565 -33.376617 -0.9290237 22.869396 11.002654 -0.9836851 4.8088946 4.8514996 10.353942 -16.963566 15.710735 11.498122 -5.9519033 35.830032 -23.181211 -11.483365 11.49628 25.661934 19.276672 23.839638 8.010143 -29.525486 -8.897712 14.488922 -47.965073 37.75365 18.985401 -30.425356 19.269363 -0.7467183 9.437164 -27.781052 38.291496 52.487545 11.876826 14.075213 -8.069422 35.549137 32.857243 -20.808554 0.63440156 10.264555 9.71456 54.15012 -16.85573 -19.65249 38.716885 -30.748377 6.2769217 23.376255 10.065905 -22.94686 8.662318 -0.983281 16.046843 44.49149 24.405775 47.195843 -10.397933 -43.62659 2.8464127 -20.347445 -1.3387338 14.563151 -6.142908 69.26573 17.517124 -24.604916 -0.3611076 19.299332 26.719822 20.051811 -7.228287 -7.556156 2.8982158 30.374815 28.871521 -6.8249545 -3.1894228 -26.817894 5.941982 -24.135267 -0.10598696 3.171614 -9.533702 9.305657 -21.164759 7.733391 -3.3986382 15.8513155 13.046392 5.2900195 16.90347 1.8480166 19.132277 3.6158917 2.4568405 4.7910085 5.4374633 3.0005414 -3.2621102 13.510465 32.087322 13.779674 -2.813612 -7.2694454 1.2774557 -1.353727 20.400673 5.4906344 -6.060649 -19.807995 -10.080134 -13.406172 20.111332 -5.276632 1.14598 12.345469 -16.510628 -6.2077074 -4.228117 -0.36900175 23.229841 -9.327641 -24.497974 -23.954983 6.332653 12.544 10.463718 1.165559 6.081833 7.9848533 4.884353 -6.5745687 2.846539 28.2447 -1.6243894 -33.45476 -14.904 -9.175667 -5.1339426 -1.9263861 -4.6898108 21.310007 6.5990324 3.2632208 -17.84052 -5.778593 -4.892615 7.7485557 8.102827 -16.242643 13.611879 17.561703 21.577341 -0.61357886 -36.629776 -17.127413 9.2884 -18.4572 -15.4812155 7.1822762 -2.1038601 5.126203 -10.986647 18.030922 12.231985 22.919569 -4.155756 2.3600957 2.5718036 2.137782 1.4210482 37.845295 35.934498 -2.82402 -17.043678 17.753069 15.512839 3.1377625 -8.586246 4.2267733 -0.32975948 24.25308 -21.751799 -14.720667 -10.969433 29.601313 8.856022 10.099661 -13.538419 42.537735 -2.8107367 11.678156 -34.648685 -5.5172963 -9.61491 20.043522 9.456383	Beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a branched aminopentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is an amino hexasaccharide and a glucosamine oligosaccharide.
9858135	-0.8647716 4.022202 0.036849648 -8.508886 -3.4379036 -8.588013 0.11877099 1.5346993 -3.347958 -0.44487876 4.1647573 -8.67998 -0.5318359 -1.145121 -2.5247865 -3.0749223 -1.9203943 -2.9316847 -8.533375 4.2357225 -8.599142 -5.4425263 -2.6046762 -5.6869817 -4.4936404 0.2870348 3.7467856 3.9632952 -2.948708 -5.9544854 2.4735188 -4.2208204 -1.5649575 6.402287 5.395626 4.8417416 -1.9230053 3.1035063 -1.3460557 7.5732813 -1.252132 -0.60047466 -3.0869596 -2.2427433 -8.606284 -0.9457096 0.99444145 3.0741022 -1.5744828 7.2095523 6.0100055 2.6049497 -0.15065195 3.638691 4.165867 0.17625655 5.319155 2.1746895 -0.97805184 -3.9333155 -1.2100351 -6.0605774 7.8634315 6.7083664 -6.193177 4.1103325 6.9648023 4.730588 -0.72781354 0.15204713 -0.70743823 7.3118877 -8.239577 -2.0394163 -4.047813 -0.9600002 -5.1831336 0.782915 1.4095398 7.8553658 -7.203687 -1.6284866 -3.3145127 6.5001106 5.351692 -4.54548 0.27961066 4.2403827 7.8034053 -0.2499775 -2.2354639 -1.1928362 -2.1503942 3.8080924 -1.1901973 4.767563 0.54437315 2.0753644 -5.0015783 2.7351134 3.0977702 0.69696856 -2.937 -3.1600738 0.24962586 -4.1511183 -4.6080766 1.7763178 -2.2900064 4.2792892 -4.9701085 -6.3920135 -6.3133264 0.86298627 1.2067084 -1.8445443 1.6943378 6.079298 2.2762873 5.7894793 2.20557 0.51768726 -4.767625 0.35515064 2.9555 -6.885313 10.053689 9.831964 -1.0346789 0.70980394 10.228164 0.5982797 -6.852768 5.761307 5.6177235 -1.959425 -3.046016 0.31244397 12.086849 -0.5427916 -3.404361 -2.6835666 0.012728289 4.6967144 8.333778 -10.88745 -2.6824899 4.3853416 -5.303882 -0.8775091 0.5831562 -1.885066 -6.608025 4.739803 0.43193296 -1.5614505 4.4693313 3.9024103 6.070397 -3.7533529 -6.19027 0.09758093 -2.6259623 -6.712279 0.8224101 -5.3171835 10.451208 3.1616354 -3.3569274 0.25135446 -2.94907 7.120645 1.8314816 1.6703961 -2.5659044 -4.087934 10.693334 9.980288 -10.474072 -12.7179575 4.76152 -1.7008705 -4.3767834 3.9784653 5.586907 3.0317097 -2.0818276 2.566888 3.9800308 6.5724525 6.4050403 6.752701 2.8055847 -5.7426505 -0.06633987 -0.6070363 3.6093588 3.3655412 1.9487336 -1.2306031 -2.91206 -1.4937377 1.8604633 5.2043204 -1.1224878 -1.5580685 5.1686997 1.9814438 4.425398 3.1823697 2.8604138 -1.5725894 -1.0038857 -0.004126191 0.6784117 4.5151663 -5.3862267 0.7765402 3.9296987 0.6799245 -0.8557731 1.7591339 -3.8298724 3.0365846 -9.0801 0.69148403 -3.3009095 3.3097627 -6.725871 5.754812 1.4812245 4.2945366 -7.017674 -3.476208 4.493792 1.3249048 3.4938698 -0.05834945 -2.2520502 -0.33803555 0.94572926 2.658027 1.5492841 -1.3758645 3.1755047 -2.1974423 -2.4724019 -1.1438254 -4.576845 1.1683918 6.369474 3.0553734 -1.2202605 3.4459715 -2.6853926 -0.75660235 5.5366936 -1.7073861 2.325704 2.1537502 0.80787754 -4.632648 -1.674183 1.5378728 2.1633234 2.2618203 3.9599438 3.5093322 5.55343 -3.8211002 -0.80834925 -1.8262613 0.08232328 3.0893595 7.567871 -1.3218666 0.22602105 1.4963899 -2.0521874 -1.8441367 -6.185358 1.6397747 -0.6902585 4.326449 7.6522107 -0.45230573 -0.5521121 2.244065 3.9510386 -1.1506392 9.854761 -1.3234669 6.0800223 -6.798856 -3.6177533 -8.239406 -1.6154665 0.19095103 3.237358 2.433008	Leu-Val-Ser is a tripeptide composed of L-leucine, L-valine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a L-serine.
24820763	11.975331 24.963818 2.6495316 -8.388429 2.8280978 -30.50243 -6.388762 14.192004 9.246571 20.541187 19.07187 -19.212734 -4.0800653 18.81911 7.333157 -5.6069384 18.059172 -4.8495717 -41.29676 20.539183 -25.760866 -25.579247 -27.122 -15.833996 -25.491373 9.261543 6.6778045 31.314705 -6.479412 -18.986427 1.2545401 3.8838532 2.2226455 21.687115 29.947334 5.4680853 2.1913955 21.467392 -4.925796 2.0399923 -18.539694 3.226325 4.6728053 -7.7588387 -20.413727 -2.8993268 10.640657 -0.4647362 -3.8295047 16.065353 24.012346 -5.3148947 17.1888 7.8424897 21.717712 1.8054984 2.895501 6.6147547 -9.934325 -13.324516 11.630615 -18.735147 9.281776 26.201998 -10.492376 -4.3454614 8.613845 7.559533 7.355478 -0.92360246 -5.3159127 11.82263 -26.739754 9.256787 3.6457183 -3.2754765 -21.630709 16.833445 8.610281 9.7865305 -11.304351 -10.699736 -2.433575 16.164898 4.188078 -10.83298 18.357517 1.931568 26.594303 -14.752945 0.42471385 -4.5297627 3.782801 5.926952 -9.322216 4.3715053 13.459147 -1.3713573 1.4357427 -0.15185593 11.523714 0.7779956 -20.73351 -1.0398378 7.7323356 1.9177103 -7.5503607 -6.436014 0.3158412 29.366865 -26.239662 -2.194201 -3.2681637 -2.4515321 20.896194 -10.074317 -3.5629601 1.9029135 18.859396 19.910944 19.352196 1.6497968 -29.387712 -2.180133 17.14575 -30.624468 37.667652 18.022717 -10.88564 27.742344 15.400579 4.3175936 -26.579956 21.674665 34.44465 1.6909308 13.887661 3.8511772 33.347416 23.548954 -7.4296393 -4.237774 6.2462873 19.984882 27.233864 -24.067238 -13.463261 31.297937 -29.001785 4.8215265 13.5994215 -1.3230067 -29.167246 6.1417203 -2.6648912 2.8684847 26.215881 24.41448 29.337551 -15.30556 -21.677921 1.4259174 -28.521378 -13.086992 -4.488719 -13.772815 39.688324 13.047431 -20.676174 -6.273592 4.684026 14.607138 13.950961 -4.6824274 -1.7711157 -9.341265 23.886675 18.928558 -3.894945 -0.6560046 -1.3956814 3.389821 -12.550362 -0.8889054 19.858421 1.9614755 -1.1934729 -7.1880603 6.203175 1.6854787 22.726566 17.270895 8.406341 -11.924498 -1.971638 11.189799 8.080752 -2.5813572 -0.1881401 2.314871 -2.414827 -8.122295 18.27483 22.634888 8.400837 8.881628 5.1588945 -4.0399876 13.655141 19.37261 6.0157266 2.7997415 -7.297463 -1.5035677 1.6338338 16.613565 -3.732165 5.0075135 10.541637 -1.922288 0.8851608 -16.780382 -10.660956 9.101584 -13.292707 -18.100323 -11.471238 3.038657 1.7941731 4.160259 -0.0017661452 10.253279 -3.1164155 -3.6422985 0.67921895 5.4550686 21.7704 -2.3603888 -3.7469542 -12.932262 -0.6607437 -0.9786879 -5.610505 -2.4036708 6.9370413 -2.9367223 -0.8512152 -4.866395 -5.6081314 -8.2234 17.07503 8.658809 2.2571933 4.827376 -2.0073986 17.546545 9.064002 -24.333393 -5.6520057 1.6977031 -9.724283 -7.11527 -8.225864 -1.114417 1.8524973 -7.471275 10.45373 0.18608057 13.742172 -7.565145 -2.3323784 4.127173 8.893448 1.2893426 31.414886 5.149155 -4.6216593 -16.48326 -2.7488697 -3.860056 -4.920848 -10.092869 -5.2743316 1.3531555 12.065598 -19.350609 -12.796696 -9.560634 18.58328 -2.268037 14.725833 -7.6851063 27.98115 -6.0659394 -2.0213346 -28.770803 -1.0013899 5.4926114 8.994983 11.667535	Deoxycholoyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of deoxycholic acid. It derives from a coenzyme A and a deoxycholic acid. It is a conjugate acid of a deoxycholoyl-CoA(4-).
137553772	-2.4941885 2.9922934 -0.8458302 -1.8242825 -0.60005265 -6.6025224 -6.436016 -1.4289341 -1.7901906 2.0305018 8.629532 -8.571985 1.711014 12.174263 7.008202 2.2825572 5.797129 1.76982 -7.994071 6.830344 -3.3914788 -2.294956 0.108906835 -7.871286 0.2125095 1.6738489 -1.7311124 11.079679 -1.9607531 -0.27916667 2.3210964 -1.8237231 4.991679 4.6494637 0.9463973 2.1270595 0.23740369 2.1203725 0.3588809 -1.8104497 -3.3934772 1.6347126 0.61038065 -6.287341 4.8440647 -6.540775 7.3297377 -6.3563147 2.199635 5.5475755 5.146959 -3.254644 3.032476 3.3924909 -0.5163526 3.1275165 -4.9433384 -1.383072 -3.8850021 -0.87775356 -5.0001287 -1.6760125 -5.254219 5.2544093 2.0350564 -4.6725593 -0.032897092 0.8281558 0.07571581 3.2605548 2.0116153 1.3828931 -0.8537221 0.4827155 -1.1781106 -4.673926 -7.4949493 10.246741 8.415256 6.6706614 1.1069438 -4.508528 -0.8342738 1.0722485 1.8938371 -3.0479288 -1.7088599 -4.655618 12.607698 -4.268698 -1.2610687 -4.9107943 -0.55832386 0.13955224 2.0685196 2.6220214 0.6662461 0.44849527 -3.3593378 -1.2877471 2.46202 -9.388658 -8.364458 -2.8428752 5.451322 2.7015016 -1.3726661 -7.780678 1.3434416 3.5019584 -3.6016927 -2.3751287 -3.3824625 -0.8889433 8.30962 -5.5994163 2.440039 -0.662961 2.226276 4.7252803 4.0549254 0.84102356 -4.3962936 -1.1925975 9.48062 -9.8048725 7.0317373 4.80868 -4.4737215 2.744974 2.3526058 1.0318184 -9.338737 1.04294 9.687486 6.6903186 0.10550044 -1.4271083 4.8989873 6.424306 -5.9145474 -1.6552835 -0.9349241 3.6567423 6.9756207 -7.620905 -2.1413767 0.61866033 -5.4740357 4.200387 5.5826683 -2.3107872 -12.559544 1.3487828 -2.979453 3.527797 7.22921 0.25211734 1.205405 -6.957703 -5.6861525 0.10107926 -3.8409626 -2.3402822 6.3756886 -3.9364235 9.460506 5.0941944 -2.679243 -3.77268 -0.58728933 0.5828371 5.803955 -1.6813747 2.2276075 -2.5893192 1.5547547 4.3596616 -5.8286724 2.9224184 4.4786673 -0.5136549 -7.023243 -3.637805 5.7461414 -4.3407907 -4.857617 3.1791766 -0.76506466 2.914175 3.7458472 -1.8016666 2.5110826 -0.44838953 -6.0360885 0.8974988 3.7519982 -3.236724 0.9441066 -0.55588216 4.0624313 -5.8253427 4.42682 3.1369743 0.049805608 -0.53645843 -2.1744382 0.09068538 1.8128269 4.1285677 -2.3578978 5.009296 0.9462417 -1.9918895 5.077068 1.0695921 -1.9847343 2.6086245 -0.82849944 -2.0711224 7.0094805 -8.587518 -5.608281 -0.40305752 -6.663222 -3.1922336 7.374789 -2.5792487 -0.9504945 -4.8872943 3.253799 8.151043 1.5536721 -3.4891627 -1.9346738 2.361867 -1.9612554 1.7021372 -0.5277841 -0.7705337 0.59990454 -5.9866514 -3.9171438 0.7782099 -0.5175384 -2.6811054 3.4738626 0.79387766 -2.3141093 1.4182141 0.8185013 6.9972463 4.6737394 0.8557628 -3.732169 -0.24172962 2.6926904 -7.6368256 1.7341385 -4.590811 -3.0207868 -4.8161793 -5.389719 2.6710265 -9.32601 -1.1826181 -2.2893257 1.4792683 1.6054575 4.965592 1.8205419 -4.16253 0.1718435 10.393939 9.479306 -5.7455883 4.0503583 4.7686615 0.07143899 -1.8263007 -10.94031 -7.500963 -8.656686 5.050701 7.105846 -6.2241626 3.5968258 -0.48797697 7.125796 -0.17927396 0.60749304 -0.026219334 8.374634 -1.5207275 2.1600494 -4.7242494 1.4449003 -3.8295066 2.6653984 5.658487	(S)-norreticuline(1+) is a secondary ammonium ion that is the conjugate acid of (S)-norreticuline, resulting from the protonation of the secondary amino group. The major species at pH 7.3. It is a conjugate acid of a (S)-norreticuline.
445063	-2.3044825 5.6396523 1.5454437 -3.2988818 -4.6829934 -10.302945 -0.3427762 -0.46760607 2.4642272 2.920676 2.941398 -2.9754245 -3.8973413 0.29669148 0.52818656 1.336241 3.388232 -3.550274 -11.800433 6.1366706 -3.9656284 -11.821806 -6.399971 -3.3191018 -2.508838 2.0188434 3.7863054 4.471296 -0.13284332 -5.9262266 2.3361645 -5.2336564 -0.2167722 6.033245 7.0967627 3.903258 -3.214036 5.7970605 -1.182568 2.0061076 -5.69058 3.9627638 2.6101356 -0.9235984 -3.1151497 0.5203567 -0.40196264 4.852871 -4.3251686 9.045402 5.5767756 -1.1137503 4.1598845 2.569024 5.1181564 2.7115173 0.4986255 8.7333765 -1.1654837 -2.2993283 4.884705 -5.1903977 3.4831967 7.539529 -5.176428 -0.6292962 6.13524 1.9942548 -0.49904627 -1.9769497 0.61307436 3.6194022 -7.7953024 -0.03084588 -0.24420309 -1.6501371 -5.953012 4.78745 2.034491 3.0214844 -6.946237 -4.905712 -1.9261423 3.8644214 4.7768855 -5.3184714 3.99647 1.7101551 7.2874684 0.1278977 0.420015 -1.5486197 -0.70701396 4.1164937 -1.22486 4.8631043 3.383269 0.5804907 -3.720743 -2.2368338 6.0741973 -1.9250827 -7.802572 -3.871621 4.579578 -0.74855494 -5.292671 2.980581 -0.70437413 4.7809553 -3.9830005 -0.67226636 -0.62755966 -0.91012466 8.601696 -4.968398 -2.9087489 4.608405 4.50715 4.58959 0.9483031 2.7182522 -5.814721 -1.237391 4.640948 -6.2177253 6.88611 8.352314 -5.7734256 4.8165507 0.5420634 5.8759813 -11.209082 7.7472496 11.830592 -1.0649077 0.2919533 -0.6455295 14.353751 5.6764703 -2.680948 -1.6194316 -0.13485396 4.4783044 9.238009 -9.4888315 -4.464092 7.9150057 -4.0379558 0.18471926 -0.13331552 3.2248719 -8.170896 3.44712 3.462284 1.5340673 10.141652 5.9710736 9.076645 -3.662083 -9.201216 -1.6758158 -5.129723 -1.6586022 0.68977344 -2.022199 13.346767 3.1403236 -7.024363 0.82522917 2.558025 5.762869 5.322227 -1.7148466 -3.3851204 0.8092431 11.936168 11.025069 -3.8577967 -3.1118362 -4.0214944 -2.4096239 -8.111331 4.2602754 2.0219376 0.7204648 -0.5571657 -0.44891793 3.564426 1.2270241 5.8221207 4.4886756 2.9970982 -0.47367793 2.0475156 4.077975 6.1156254 2.1353388 2.179348 0.22721267 -0.3607142 1.6095078 3.5512564 6.5303354 2.8912992 -0.77572 2.5650303 -0.9394534 1.9751787 3.4223156 4.7196426 -0.87741256 -2.2635317 -0.81301993 1.362309 3.760755 -3.255549 -1.3413615 4.377577 -0.49772435 0.5469159 1.8661388 -2.4213462 6.620996 -6.708543 -2.531044 -3.8793123 5.8865967 -2.0988677 5.140963 0.60458004 1.5372508 -1.2357435 0.06432849 1.904487 -1.3854775 2.354581 1.0252242 -7.9722843 -6.5200024 0.26720697 0.81495905 -1.6231389 -1.3964164 5.008629 -1.4828497 -1.8246117 -1.3941312 -3.4778743 -0.38220966 5.856496 1.6954321 -2.4232657 5.024689 1.2490339 1.0238097 2.506457 -4.022142 -1.3173976 2.1108775 -2.4373627 -4.4377775 0.6178026 -0.07731865 0.4208219 -1.0164278 4.547711 1.5852083 6.770555 -4.3145695 1.9878111 0.69709706 -2.7048109 1.9588464 7.368311 7.1137342 -2.6830478 -2.8818917 1.1480024 2.6513984 -2.769277 1.7148414 2.847775 1.4963608 5.6659636 -4.5052347 -4.363033 1.1605475 6.7584443 1.8050562 6.6528387 -7.561998 11.5467 -4.477031 -1.838002 -12.005554 -2.0243235 -2.2526119 6.2532125 4.3813396	N-acetyl-beta-neuraminic acid is n-Acetylneuraminic acid with beta configuration at the anomeric centre. It has a role as an epitope. It derives from a beta-neuraminic acid. It is a conjugate acid of a N-acetyl-beta-neuraminate.
10373012	7.1629734 13.144214 4.6431503 -12.413988 5.1885467 -11.694014 -7.5633607 8.530018 -12.275475 9.652232 19.35028 -14.494137 5.444343 0.8905009 -0.15370178 -9.47848 0.5419164 12.000872 -23.84135 2.071635 -8.003287 -7.647686 0.10106489 -20.264914 -10.61345 13.83541 -0.11824544 21.088228 -11.600019 -13.988139 0.6814307 -11.59279 -5.7659636 10.012581 19.900425 13.297379 -6.466505 28.050451 -2.1134205 12.39576 -4.2543397 -16.161684 -4.9028716 -7.30005 -21.443048 2.609941 0.10647094 4.06376 -2.7453115 8.640156 18.733479 6.2407107 14.52828 8.72738 12.133002 -15.058382 0.6869868 -2.0507784 -2.7249498 -8.9391575 -1.4270998 -21.090073 2.7347124 24.5292 9.043933 3.3221338 2.209154 -3.481738 11.242728 -10.040696 1.5111802 -1.1829053 -10.937755 10.676625 -2.3739424 4.7050676 -9.022352 13.728725 5.2164764 6.708759 -10.837989 -1.4002796 0.8565574 14.822225 3.5534706 -0.41420388 7.2507005 6.396462 25.100506 -13.254651 2.5393667 10.147203 15.141438 -4.4878154 -4.135671 -0.18239048 7.175814 -0.32365555 11.029726 13.013536 11.744453 7.775661 -8.891564 -1.181435 -21.473274 8.816398 2.8309555 -3.0842404 9.383629 21.187757 -11.83555 5.7796407 -21.143293 -5.0835776 5.243424 7.146331 -8.256841 9.215286 12.526465 16.543146 26.954277 3.0928152 -9.881888 0.42272082 12.559148 -39.44711 21.289091 27.500076 0.048688322 19.677505 21.986145 -15.293073 -10.252838 9.114278 16.554543 -2.9162562 10.449332 4.743346 27.80071 4.4948106 -11.534634 2.0769136 1.5991269 8.89124 24.334526 -30.943855 -6.141208 24.718464 -18.205765 1.0742805 6.3439155 -0.23150681 -20.30583 4.0534487 -9.873649 8.662362 8.0893 22.782 32.454006 -4.4230433 -20.751598 9.621595 -11.940655 -14.284389 18.899914 -0.008150271 10.399375 21.610622 -10.744533 15.139997 11.165087 20.350275 -1.2957077 5.119201 -3.485923 -0.59904766 31.753918 9.081651 -19.280443 -21.13664 2.2938244 5.3627596 -10.538703 -3.0466082 14.831431 7.4779525 -7.7758474 2.302052 8.650998 15.543769 7.544674 27.933483 -1.9234514 -3.1349137 0.8281076 3.4773533 5.8671975 12.715501 8.634635 4.8397784 -12.563699 -1.4437431 6.6106863 5.26411 8.112745 -10.416224 1.9142561 -3.1470199 3.8915834 2.4696474 -10.18365 -0.97098505 10.133385 -17.650358 -0.55459887 -1.0306392 -7.2159557 -3.719926 20.213572 -6.4405346 -7.5534964 14.54813 -12.621416 7.7371664 -35.136993 3.1048627 -13.434198 -1.1105664 -9.753176 11.990374 7.485969 7.2212 -8.602652 -13.298256 5.793597 2.1147828 24.826324 -2.8435311 -13.459442 -3.212957 -2.3107996 -3.0320525 7.0416765 -7.614999 5.8419433 6.688771 1.3966591 -1.790755 -5.868992 17.943474 11.851977 2.914852 -0.44625813 1.6284672 5.1772065 -5.934674 13.510334 -12.898367 -14.64008 -10.583015 7.894573 -11.236209 -2.9366066 -11.295157 14.789236 0.06330402 4.478938 -11.416634 15.826186 -7.0587792 -11.490239 -4.8558407 5.9793158 4.03051 4.0132914 25.620016 -5.770201 -8.646042 15.220003 -8.853141 -7.987802 0.23260659 -9.30001 -0.89324296 16.748678 10.414381 6.0707035 -7.527296 11.773342 9.946627 16.703447 6.409281 12.64915 -3.856293 11.732902 -12.082549 3.9503722 4.120852 6.920495 10.153562	1-heptadecanoyl-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as heptadecanoyl and (9Z,12Z,15Z)-octadecatrienoyl respectively. It has a role as a mouse metabolite. It derives from an alpha-linolenic acid and a heptadecanoic acid.
88703	0.552652 -0.41996711 0.023018785 0.008717134 -2.9959273 -0.41689137 0.26433986 0.994405 -0.7939471 2.88473 2.0593286 0.134572 1.1406002 2.081573 0.45408717 -0.74875474 5.025113 0.24630798 -3.140466 0.10742801 -1.1011118 -1.441606 0.42343232 -2.067001 -2.7292514 -1.2636616 1.5912777 4.161509 -1.4075973 -0.5128523 -0.30806816 0.29296982 0.98191154 3.0160325 2.2692013 2.5315268 2.3559735 -0.030670704 -0.5601379 1.417496 0.38317433 -0.19217479 0.60181785 -1.4798628 -0.7374002 0.70206964 2.434181 -0.89039207 -0.41368148 1.0013628 1.3481369 0.20684522 2.1099792 -0.1856092 0.6224724 3.0420208 -0.57378525 -0.36104748 0.22649302 -0.84127 1.7275586 -1.5957911 0.98697746 2.461775 -0.54245955 -0.42466128 1.6165098 0.84033364 1.2108684 -0.92779 -0.06425247 1.8386128 -1.8889537 1.6477196 0.5011525 0.5857554 -1.6389085 0.51839155 1.2735246 0.5404196 -0.7191093 0.52899325 0.92436934 1.5369805 0.43390346 -1.2223737 0.4419872 0.012290202 1.603729 -0.41700697 -0.6458664 -0.48312384 1.0790279 1.2820185 -0.09910325 1.3301985 1.0674775 1.5087397 0.60862684 0.43608028 0.7725514 0.09644192 0.79917175 -0.24904594 -0.6894986 0.1316452 -2.2166338 1.7126114 1.8971792 1.94016 -2.5170953 -1.568704 -2.5022545 -2.2030935 -1.4440187 0.16517426 -0.6548198 0.8692505 0.20380583 1.2934526 0.09256999 0.05830239 0.9047411 -0.85777605 -0.71505183 -2.316062 1.9282138 1.2734598 -0.6038866 2.4905643 0.5615594 -0.9828037 -1.7994587 0.2202411 0.1145851 -0.15947852 0.07052943 1.1124089 1.9676174 0.90403104 -2.1805613 -0.7074628 0.5774492 1.5960579 1.9842433 -3.6883059 -1.6599317 1.6524843 -1.720107 0.068101734 -0.28501928 -1.7144718 -2.6210623 1.8162855 0.2280029 -0.020017028 -1.0465019 0.82131994 1.8603482 -0.57684714 -0.17097063 1.9277279 -0.7999851 -1.3053545 -1.2314187 1.1425207 1.755759 2.630231 -1.1750162 -1.3780642 1.1325254 2.9313402 0.040392544 0.20875357 0.29975724 -1.2508911 2.2007108 2.0385642 -0.91561806 0.53300184 1.8179194 -1.7098066 -0.9163239 0.56356955 0.08852235 -0.7811277 -0.91789955 0.2187183 -0.24794978 -0.10712496 0.99507725 0.7473079 1.3363463 -0.9965602 2.3224988 2.181101 0.53225946 -1.8433056 0.5280508 1.0278893 -0.456991 -0.21901166 0.87945867 0.22582981 -1.6420348 1.0323484 -0.4852419 -0.36123395 1.6278261 -0.015741102 1.5905653 1.2431843 -0.023054138 0.11374313 0.47888893 0.2080144 -0.03978534 0.43072993 1.1532394 0.93726754 0.63206697 -0.06480061 -0.64099133 0.22332336 -1.4743593 -0.64299643 -0.35564303 0.70646864 0.46257135 0.20817138 0.64814854 1.4155955 0.43787476 0.22098282 0.298583 0.03803077 0.09558509 -0.6638825 -0.36975744 -2.0312095 -0.30056533 1.2171253 0.9951823 -1.0162467 0.2274608 1.6420428 -0.48820025 0.30957556 -1.3882445 0.5911968 0.5811262 2.5380733 1.5438874 1.0491657 -0.9908149 -0.7271503 0.1794429 -0.8339088 0.28458837 1.0476966 -0.43461636 1.1467092 -1.0870193 -1.650354 -0.73306096 -0.12425208 2.0103958 0.13971409 1.5915849 0.40537775 0.11453071 -1.0337328 0.24964151 0.9177662 0.9250016 -0.7749191 -1.1175728 1.5768714 -0.023042157 -0.26457992 -3.4932446 0.51942337 -3.2424898 0.32492796 0.99457526 -0.52359354 -1.2320157 -1.0668185 2.0392406 2.1585176 2.0292861 0.28385162 2.7912526 -1.0974534 -1.1518409 -1.8708534 -0.34290913 2.7290025 1.0671717 -0.29759157	2-hydroxy-2-methylpropanal is a hydroxyaldehyde that is isobutyraldehyde carrying a single hydroxy substituent at position 2. It has a role as a bacterial xenobiotic metabolite. It is a member of propanals, a hydroxyaldehyde and a tertiary alcohol. It derives from an isobutyraldehyde. It derives from a hydride of an isobutane.
45266616	8.00834 19.49317 6.4071484 -7.3580623 4.8018084 -22.160246 -4.602995 15.955236 4.8620167 14.507512 16.739845 -11.809325 -1.0368499 8.465614 5.73697 -10.162115 6.963327 -2.005857 -29.087788 12.326807 -21.292173 -17.260727 -19.501541 -15.312434 -17.323921 6.04449 4.447874 16.72224 -8.122836 -14.486524 -1.8538238 -2.519944 1.5832639 14.928436 18.964792 7.3753567 4.140685 18.540613 -0.36764002 5.0656204 -13.665329 -0.97497445 -2.8731565 -6.9512033 -15.499906 0.80471873 8.485487 -1.4352762 -5.0545273 6.756393 22.448952 -2.0319376 13.795075 10.627572 18.143946 -3.9512837 2.6195464 -0.8157793 -9.259839 -11.02266 6.1761045 -10.627173 7.713824 13.321519 -2.9732091 -0.42307368 7.962946 0.92701447 6.0581536 1.1428024 1.4388993 7.7571163 -18.605734 6.6422358 -2.0526574 2.1562061 -19.491076 7.305252 6.4769096 6.5655637 -8.308775 -10.955356 -1.368552 7.2092314 2.8873575 -2.4082663 11.301602 8.444142 14.738059 -7.7824306 -5.1684346 0.31311 5.8844886 3.9517412 -8.279266 0.14305873 14.856488 -2.8580608 4.751901 3.0523171 10.081968 7.859618 -10.484071 -1.5555829 -3.7370894 -3.7597015 0.88892484 -3.1038914 8.100089 20.584946 -17.548641 -5.873891 -12.162241 -2.128004 13.710993 0.27544156 -3.7814038 -1.3079543 13.958148 12.182006 18.230515 -3.4143934 -23.853657 -1.1145569 11.6488495 -22.191944 26.717157 14.087668 -2.1854343 18.948326 11.458896 -1.2354537 -17.534664 17.741632 23.366945 1.8400126 7.741657 -1.0597104 25.774176 14.965313 -0.23216689 -6.479704 4.3160114 16.480112 26.209768 -21.134333 -3.9825695 25.95029 -21.87787 3.0506337 13.650012 1.7525997 -22.342106 1.6032381 -3.5361056 4.083761 16.100786 20.663769 21.962683 -10.353834 -12.760263 3.5565763 -19.338009 -10.584241 8.196864 -11.640996 25.428225 11.231939 -17.576138 -0.9982531 6.0361886 11.080996 10.259204 -8.485797 2.035502 -7.020907 23.21208 8.989699 2.5859368 -4.2975583 2.4738548 -0.59014505 -6.1035705 -3.1105525 12.047895 -0.6303669 -4.7556167 -3.4961712 3.3032422 -1.0351963 15.661619 12.341948 2.2924235 -3.0477633 -8.00199 5.3754945 3.7596982 -3.816738 -2.335562 -1.6172194 -9.717052 -11.186836 11.670228 17.21571 1.579254 3.4991632 3.076902 -3.844458 13.122388 13.26848 2.5660765 3.6844165 -0.31946346 3.454504 -0.11063343 9.911605 -3.7615023 5.7529206 13.217167 0.43027338 -1.9474263 -6.6272225 -8.598054 7.6725416 -16.687485 -9.835033 -3.6042423 -0.43860117 0.5069726 -2.665523 -1.697095 12.06774 -3.8125024 -7.4493904 2.6095858 1.5320871 18.129536 -5.291582 -1.8385999 -5.1926317 8.400126 0.063664146 -0.47218728 -8.211019 12.28045 -1.2403734 2.875554 -6.1582236 -3.3769417 -0.9487176 13.54246 8.498567 6.26707 -0.907615 -1.5981133 7.8327694 5.5098677 -19.395914 -4.558799 -4.737635 -0.60898685 -7.6413364 -3.2238073 -5.081131 5.3036933 -3.8194354 6.5400968 4.467063 9.98049 -5.7037163 -1.2721857 6.9216046 14.573994 0.06293218 21.624208 3.3806524 0.5194509 -11.096322 0.51189864 2.549888 0.8396301 -7.307611 -10.297436 0.8382559 12.841811 -9.443935 -1.2522297 -8.377875 7.746811 -4.7643676 16.84523 0.7175449 15.03847 -5.1577125 4.340485 -15.3909 -3.4297664 9.272828 5.5468955 8.169789	Vinylacetyl-CoA(4-) is tetraanion of vinylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a vinylacetyl-CoA.
10905721	-1.9900233 5.305349 -3.1147366 -1.9948311 -2.3977106 -9.953695 -7.8318157 -0.4190845 -0.9233557 3.3956578 8.718097 -9.56339 0.78129137 15.683634 5.7470665 -0.36360785 7.291601 0.5061623 -14.336032 7.516493 -2.9074652 -8.164895 -4.300496 -6.889147 -3.903954 -0.06847872 -0.70822006 14.733393 -0.5826455 -1.552395 4.1517534 -3.7430115 5.2352085 4.8308077 3.3463283 3.903771 0.65332395 3.9361875 -1.5388905 -3.966705 -1.8206121 3.2742794 0.8390704 -6.5254335 3.7440064 -9.242514 7.915995 -8.087873 1.7179837 5.7805333 7.937422 -3.1427798 7.0340014 5.818354 2.1447277 3.7568676 -6.038677 -2.1524374 -4.387618 -1.9881808 -1.5181693 -4.016558 -5.4310093 8.796145 0.28513265 -2.678499 4.4758453 2.1845536 1.8050997 2.955324 2.7154524 0.35857466 -1.1380686 1.0432764 0.07885415 -2.7325013 -11.1718025 13.706454 10.177283 6.892702 -2.5399487 -4.835518 1.5008123 0.9640208 2.5915935 -3.995738 -0.35125935 -6.908612 14.500487 -3.984635 -2.8326151 -4.1782618 0.14554854 -0.4573102 -0.6959333 3.750976 2.0333576 1.04905 -2.3800364 -1.1812407 2.8044252 -11.008943 -10.9227705 -6.426558 5.3357096 4.6862297 -2.0112975 -5.954571 4.247276 2.6353338 -3.9746928 -3.189929 -5.7968035 -0.53274924 8.924145 -5.6230683 -0.101532295 -0.691175 5.443154 7.4930634 5.819417 1.3568745 -3.1768067 -0.11960682 9.733361 -13.17268 8.983922 7.571277 -5.953313 4.3831735 4.262809 2.1226466 -12.608052 3.590774 14.554823 5.9304905 -0.1705737 -1.0821438 6.377289 9.32076 -5.025346 -2.1376512 -1.9674097 7.3652816 8.97495 -11.128422 -0.95149964 -0.08038661 -10.192357 2.2496169 4.8683753 -2.410569 -17.409826 4.7645164 -0.27000058 1.2711133 8.219749 1.6698747 2.4207914 -8.999583 -7.836668 2.7519197 -1.381557 -7.01399 7.0778003 -2.9644153 11.169032 7.3904424 -4.2517047 -5.0391355 -1.1939249 5.3901362 5.943106 -2.1935582 -0.5576269 -2.5220158 6.714679 6.1015635 -4.7376447 1.7908432 4.121144 -0.2346769 -10.49208 -4.6096225 6.3105164 -1.8479836 -7.631652 2.4841769 3.8640988 3.0124981 3.2277465 -0.0049505085 2.0253248 -0.7231591 -4.8889203 -0.5014408 6.2614555 -3.2304802 0.76585877 0.56695634 3.0349345 -6.8838854 3.8747237 5.339255 2.2861528 0.19488981 -2.1529422 -2.3405669 5.558623 3.1070282 -0.10023615 4.6579037 0.94726163 -5.3112154 4.0789413 3.5445344 0.156566 2.2987766 -0.41465563 -1.6253451 5.8454266 -6.8831286 -6.795769 0.6936625 -8.399953 -3.304839 5.2245665 -2.120241 0.5689831 -1.7783073 5.070215 7.994195 5.2837634 -4.168106 0.34725854 0.5341682 -2.9904783 1.2453852 -2.4535277 -4.8235307 0.021285053 -7.4060745 -6.6375427 -1.6460071 2.2484217 -2.1694825 3.0557163 0.07239343 -4.8340006 -0.75848305 2.449064 9.060396 5.414892 3.0159113 -4.7972407 -0.8433021 5.436215 -7.5963736 -0.2958305 -5.406216 -2.902833 -7.8838215 -4.4399133 2.6137722 -9.326526 1.9065155 -1.722415 1.5153255 1.9624044 4.2691226 1.4066362 -5.2200327 1.6513479 9.165441 11.684497 -4.762674 3.4475973 6.1461477 0.7330072 -1.3195922 -17.334053 -5.1089864 -10.128036 10.642131 7.8170357 -7.165009 1.3064702 -1.6288395 11.170571 0.22382915 1.8612821 1.5281084 11.361379 -3.657328 1.9995877 -8.462992 1.0273459 -3.4107137 2.1923444 9.0387	(2S)-5,7-dimethoxy-8-(2S-hydroxy-3-methyl-3-butenyl)-3',4'-methylenedioxyflavanone is an extended flavonoid that is 3',4'-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 7 and a 2-hydroxy-3-methyl-3-butenyl moiety at position 8 (the 2S stereoisomer). Isolated from the stem barks of Pongamia pinnata, it acts as a an inducer of quinone reductase, a phase II enzyme that protects cells against reactive, toxic and potentially carcinogenic species. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, a member of benzodioxoles, a dimethoxyflavanone and a secondary alcohol.
17553	0.234063 3.4827397 -0.049535677 -4.334951 0.092312366 -6.440932 -1.9952637 3.6597433 -0.6096916 1.4889289 5.134727 -5.93801 0.29085064 3.857545 2.8912718 -1.4678068 1.442538 -0.04026253 -6.5027647 4.125489 -4.816381 -6.375864 -1.4974035 -4.986158 -0.07654895 0.67925566 0.28007156 3.9678664 -1.8978223 -2.7038078 -1.7145803 -2.5083506 2.7218199 2.0075603 -0.21799684 4.629684 -0.09277667 3.9544115 0.9610481 3.1824844 -3.4652002 -2.1495814 -0.74007475 -2.58549 0.65005004 1.6601565 5.379635 -2.8349726 -2.0370655 3.308553 5.1402917 0.5519167 2.5919087 5.765176 0.69134223 0.73529565 -0.4878287 -1.2332635 -2.91063 -0.5555366 0.4756213 -2.342455 -0.19816953 0.20755073 -0.54724854 1.8994799 2.543889 1.6451988 -0.5950937 2.6943717 2.583761 -2.4442313 -1.3247135 0.08426268 -3.1141617 -4.148848 -1.6631137 2.9035678 6.7485166 2.3174055 -0.9939001 -4.67814 -1.7870803 -0.11204359 2.7636354 -2.147258 -0.9006266 1.7125707 3.6337972 0.68626034 -1.1720008 -0.7083727 -1.0831198 1.072217 -0.35098198 2.1979065 2.8082993 -1.1697779 -3.4174662 0.7572834 1.5630935 -2.3554883 -4.7286954 -2.4960563 -1.2120541 -0.8649747 -0.26638427 -2.118271 2.7750518 -0.12872992 -4.3835144 -0.5852402 -2.0314 0.61545885 1.7498571 -2.0360298 -0.3197375 -0.21417628 1.1457224 4.7011266 3.8937502 -0.8734364 -4.7083006 -3.9608717 4.3968215 -2.7638092 3.5255747 4.050126 -2.3486443 0.27926248 1.6814625 -1.7932438 -5.8042746 2.5066593 4.3326116 3.6786916 0.30163544 -4.911671 6.8948636 2.4739451 -0.7605053 -0.98324764 -1.7953602 3.486703 7.253604 -5.8212466 -0.900318 4.2195363 -2.8166447 0.92029166 4.0329285 -2.3253813 -7.312848 -1.0248895 -0.8165991 1.6721433 6.014959 1.7482319 -0.42933542 -1.0074083 -3.8151731 0.86727023 -3.1270344 -1.6747601 3.527695 -4.3114777 7.7280383 3.1679828 -3.026556 -2.9555242 1.5655999 2.0321631 5.5996027 -3.340587 2.2637382 -0.60451686 7.279824 2.4312184 -3.9574912 0.8965185 3.473682 -1.325435 -5.078585 -1.2531956 2.4172013 0.3248818 -4.4592977 4.200039 0.23491302 0.88906217 4.7789 2.2409582 -0.03782843 -1.2380955 -6.6899176 -0.675643 1.6582544 -0.403434 -0.49716708 -1.9890141 -3.6112578 -5.7317376 2.7884505 2.6292024 -2.0179498 -1.825678 0.90161103 -0.49973124 2.4814029 3.685158 -1.7954675 4.8298974 0.4574048 2.2070456 3.4739544 -2.2389047 -3.377977 0.62680995 0.31474692 -0.9970625 1.3111637 -1.3197942 -4.5715885 1.3051834 -3.7071784 -1.3974154 7.1356726 -2.412902 0.6651793 -4.109487 1.7710483 5.9352655 0.22636774 -0.84168935 0.071014665 0.6790823 -1.6036338 1.0967382 0.43037283 0.6374326 2.091028 -3.5547838 -3.573842 0.7094879 3.3402464 -1.9374704 3.6666913 0.5208047 -3.700674 1.6845793 1.1784904 5.541767 3.1581695 -0.80329317 -5.4601283 -2.8819778 4.0898232 -5.078108 2.8227348 -5.113463 1.1006665 -4.8122015 0.8144207 1.5023671 -3.7594755 0.2178163 1.7471404 1.4222999 2.856396 1.9044291 2.3978472 0.8434307 3.4037955 7.68987 7.4366155 -2.5019188 2.79104 1.2581873 0.15669721 -0.804079 -6.3678217 -2.7633064 -4.1215343 1.9734975 5.447825 -3.1303282 2.6042721 0.5047791 3.5337713 -0.52406317 6.0734024 -0.44052416 3.5771585 -3.3374536 2.5585852 -2.8111491 0.96731424 -0.43911424 4.3675876 2.501887	(4-hydroxy-3-iodo-5-nitrophenyl)acetic acid is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group is substituted by iodo, hydroxy and nitro groups at positions 3, 4 and 5 respectively. It has a role as an antigen. It is an organoiodine compound, a member of 2-nitrophenols and a member of phenylacetic acids. It is a conjugate acid of a (4-hydroxy-5-iodo-3-nitrophenyl)acetate.
150901	5.404245 4.3614335 -3.4994335 -1.430711 -4.781863 -4.7888045 -6.4539695 -1.0822456 2.309399 8.385703 5.853588 -5.087446 -0.48952407 10.47369 2.1698306 1.1702293 10.055878 -2.0113153 -6.3272996 5.5231514 -5.855547 -7.761661 -9.556922 -0.61273897 -7.651246 1.6080208 0.37181684 14.081055 -0.92861575 -5.5719743 0.14005037 2.5171132 -0.8423415 4.8455925 8.770776 0.20958242 -1.113347 3.906107 -4.6138196 0.9180731 -4.494868 3.5866988 12.2361555 -0.5168682 -0.050588116 -3.8942294 3.470317 -3.523946 -3.0455995 4.1187277 5.942642 -5.0449486 5.1897497 -0.8321612 2.6937478 6.7365384 0.32954597 4.9238596 -1.3553283 1.0670182 6.299689 -4.89886 -4.2804937 8.744308 -4.628804 -1.565899 2.0679862 3.9672158 2.4204016 -1.7447515 -3.1822152 2.066044 -4.1107526 -1.4494848 5.421497 -6.289185 -2.1435661 7.3953905 5.0803885 4.0280437 -3.0501769 -3.1685975 0.0016095508 7.5894556 2.7167797 -6.8725033 4.324281 -3.8762972 11.473524 -5.7146473 3.5932553 -1.0757012 -3.216427 3.5942998 -3.4327931 5.109764 -1.0489041 -0.5113508 -3.8833082 -1.9479687 -0.2548212 -10.39389 -8.558335 0.36912885 4.936822 3.4289453 -7.6032143 -9.2396345 -5.191638 7.582765 -8.329606 2.6467872 4.1795044 0.27019286 6.0758023 -5.2876854 0.17903957 -1.3950509 4.948722 6.9634523 1.9812016 2.9874141 -2.8740513 -3.69404 7.578537 -9.870662 9.257866 3.7182655 -3.6687095 9.747277 3.91189 1.9701998 -9.28274 1.6129191 8.250622 3.1631207 5.8307676 4.508358 8.045919 7.8992004 -5.3760004 -0.036208935 0.6798546 6.1606383 -0.29415914 -5.337334 -4.8589315 4.4412994 -4.26256 0.17396691 -3.967134 -2.5814419 -5.718872 0.9837749 4.866623 -2.5038428 5.291813 3.53246 4.954915 -3.2222054 -6.3926697 2.4658139 -7.6893945 -4.1635957 -10.793014 -2.7749565 5.9068303 1.3123367 -5.0331883 -2.7894793 -0.63983536 2.231167 1.9631927 1.9148927 -1.856155 -2.815188 -0.9196737 8.800743 -0.9884621 4.1829143 -2.0283968 6.833565 -7.4346495 -1.2376612 5.4073052 -0.3646807 -3.0163403 0.82503843 1.8450587 2.2040527 7.6845922 5.6364207 6.5034556 -5.802856 1.2277708 1.76489 6.915328 -0.3354175 1.5734975 2.6263885 2.7506137 -1.5992651 6.0913596 7.3011103 4.3781404 6.3579392 3.311468 -0.83729714 1.6552583 6.122432 -0.10606892 -0.931381 -4.3121786 -5.380154 3.4288924 2.776046 0.98993516 -5.0260816 -2.2414527 1.6430904 5.550267 -5.3338203 -4.3934836 0.30536973 1.1626005 -7.182687 -1.1109012 0.2962287 -0.25509375 4.3688517 -1.141161 -1.2018908 5.4114933 -2.8762605 2.5035977 4.691594 2.8355684 0.58182704 0.41629413 -8.047616 -4.4914284 -2.4696739 -4.845935 1.9889901 -6.5322094 -2.482357 1.0644739 6.258726 -1.5999304 -5.080054 3.129121 1.951882 -1.8944514 2.0548303 -0.91929317 7.2338777 6.0812364 -4.0212545 2.6204648 0.95005614 -6.5020285 1.3806349 -5.678245 -0.16503343 -7.893352 -4.3983607 0.74124765 -2.2022197 4.332215 -1.2488087 -2.2636356 -0.36966226 -3.3096452 8.489484 6.194154 -3.7567694 -1.9891272 -1.6447668 -2.9512177 -7.0808754 -10.686241 -3.4451256 0.23283848 0.8470559 -0.12640674 -8.450439 -10.457912 -0.526822 9.013833 3.5890985 2.5050764 -1.578886 11.165109 1.2082294 -3.38837 -9.697115 2.321035 -3.1577907 1.2168094 4.639234	Pregn-5-ene-3,20-dione is a C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20. It is a 20-oxo steroid, a C21-steroid and a 3-oxo-Delta(5)-steroid. It derives from a hydride of a pregnane.
5460615	2.0858886 2.6440024 0.83655035 -0.4080063 -1.1389725 -1.9864938 0.7284475 2.2747731 0.9134124 1.4169786 2.9330106 -0.7981986 -0.6749841 0.25633207 0.33372095 -2.2046993 -0.7179897 -0.42726278 -2.0546594 1.4911634 -3.2240212 -2.0508647 -2.6209908 -0.4915815 -3.025031 0.4327062 -0.56868035 0.7407089 -0.8079004 -1.8523612 -1.846099 -0.734736 0.48663762 0.96297103 2.3609338 0.80696034 0.64000356 1.046212 0.13538691 0.051959172 -2.4503088 0.0460198 -0.111551985 -1.3475533 -1.1902496 1.7333478 2.2491028 -1.2603644 -1.781639 -1.533452 3.8820484 -1.4073197 1.925869 1.1497403 2.5181742 -0.41078454 -0.1082626 -1.4845302 -2.3356228 -0.6797801 1.2165338 -0.7044104 0.07478152 0.8040553 0.7067259 1.3566043 0.98489153 -0.32431582 1.0406228 -1.3261483 0.0513459 1.2809172 -2.1612868 -0.28658402 -0.6503567 0.034462824 -2.7462568 0.57921314 0.24479654 0.09158134 -0.43958688 -2.2546728 -0.90687543 -1.1688514 -0.51552695 -0.3039033 2.0997124 1.288547 1.6316147 0.2153354 -0.54369056 -0.16676605 0.3444068 -1.1129303 -1.7709041 0.9547492 3.5863934 -0.9425629 0.9810308 0.2057707 2.2853062 0.7509165 -1.0503765 -0.88447946 -1.8645117 -1.1557555 0.27690625 -1.2147719 1.6879853 1.6001719 -2.1814678 -0.7678114 0.09100106 0.5796662 2.356817 1.7559936 -0.2513729 -2.3202565 1.6000762 -0.01369077 2.4539564 -0.75567424 -4.4017015 0.522546 0.15308453 -2.1265411 1.7813501 2.3714855 0.69842446 1.2729425 1.0875517 -0.22152855 -1.8955193 0.97092557 1.8459158 0.89412224 3.4553785 -0.9096692 2.2502804 0.5086632 0.8831623 0.70237887 -0.8633184 1.6211023 2.7179234 -1.8189986 0.15580836 3.3359752 -0.10628018 0.39298877 1.7422594 0.70346254 -2.2373936 -1.7565722 0.3865698 1.4786268 1.5200706 1.8557605 0.81678116 -0.11922185 -0.6309786 1.4924788 -1.9833299 -0.09397298 0.6874543 -3.0789561 2.3040695 0.62022364 -3.1661637 0.8861388 1.6321465 1.7659903 0.8388412 -0.6708897 0.011910483 -1.145541 2.0791218 1.0163486 3.5588841 -0.73093855 -0.7480271 0.8760661 -1.2508309 -1.2418479 -0.98825145 -0.19605891 -0.19455749 0.3805428 0.9153343 0.5057033 0.6044978 3.237176 0.68433607 0.4240264 -1.9834919 -0.31705987 1.6249818 -0.38635898 -1.629721 -0.3722367 -2.547882 -1.060309 2.4340158 2.6362364 1.1692411 0.8656587 -0.08392416 0.6991448 1.8898668 2.5265002 -0.6178437 -0.24790488 -0.4558013 -0.09674158 -0.09057742 -0.96375436 -0.028426722 1.3573986 2.6124153 1.8588215 -0.16699767 -1.7713038 -0.63570625 1.1462723 -1.3124305 -2.2095666 0.53738236 -0.86803305 -0.6993228 -0.60488755 -0.2880934 2.5037298 0.48464715 0.45743114 0.36976975 -1.0618637 1.4968739 -1.2919526 0.5691853 -0.2933702 1.4438016 -0.9853071 -0.5485573 -1.0470296 1.890888 0.10613814 0.14742419 0.94870543 0.48271412 -0.47904885 0.49313396 -0.51416343 1.3000245 0.1860125 0.033790253 0.9617876 -0.28437525 -1.6767234 0.03929323 -0.5436758 0.41516632 0.6456446 0.29307193 -0.35807917 1.0887544 -1.0001187 -0.8879381 -0.63213146 1.1961099 -0.5183662 -0.25194138 1.6171892 2.3361664 -0.8863344 2.5867238 0.31878266 1.4221177 -2.4667342 -0.11623177 0.5246903 1.8043628 -2.211019 -2.6583025 0.14332059 1.7215798 -2.0921426 0.24332336 -0.77334327 -0.30251846 0.35768086 2.4313726 0.43690515 0.4722629 -1.2742708 1.2117927 -0.2124721 -1.309203 1.6281409 1.1030043 0.94746375	Peroxyphosphate is a trivalent inorganic anion obtained by removal of all three protons from peroxyphosphoric acid. It is a phosphorus oxoanion and a trivalent inorganic anion.
16082055	-4.4232397 8.735546 1.9676394 -4.364948 -0.15801421 -16.934399 -7.7647705 -0.44180477 1.2883849 4.463278 12.380789 -13.098205 -1.359281 15.891519 10.1182 0.33404255 6.1101584 -2.274265 -25.460636 11.652508 -6.0587 -12.302595 -2.2896738 -10.578298 -6.84967 1.5946453 1.3157079 15.024218 -2.6994598 -5.8736153 2.8652341 -4.3654 3.9839592 8.314852 11.064662 6.6177516 -0.7093199 7.7563543 -0.016342402 -0.79006684 -7.0844193 1.3322505 -2.4373002 -6.7779694 0.85669327 -4.337734 7.683077 -2.0924964 1.1465049 16.500273 10.6324415 -1.1984321 7.2021046 2.6363397 5.9595685 1.4592075 -5.832295 3.3030007 -3.1400194 -3.7298753 -3.614996 -7.31254 -1.1055814 8.528019 -0.8428603 -3.5598128 3.5165758 1.0149835 -0.31489772 -1.8529073 4.1785455 4.4167333 -5.397279 4.990897 -3.596514 -4.1267877 -14.531452 16.508589 7.6184096 10.227066 -4.524896 -6.6835976 -1.5402117 0.89583737 3.3322973 -3.8970287 2.3510559 -2.5368943 17.059153 -4.8483167 -2.7694395 -7.3654423 2.2345994 0.9131373 2.9888475 1.3544953 5.242828 2.442526 -5.132917 -0.11466901 6.6423187 -6.908426 -14.000202 -5.4433265 6.6567783 4.6339445 -2.2069178 -3.7092211 3.8154635 2.6844006 -7.4948616 -2.7837365 -4.172162 -2.9253442 13.53477 -6.643593 -2.3530698 3.8335636 5.6925344 9.297338 9.950433 1.2406664 -9.871223 -2.0701563 10.55622 -19.020369 12.958002 11.217693 -11.845927 5.8194404 4.0165834 1.7288721 -14.408046 5.9361377 18.320032 5.3197107 -0.46541995 -5.0160465 12.016904 11.234427 -9.836861 -0.29148635 -0.9036051 5.069504 19.54333 -15.213449 -5.91967 7.7221403 -12.3872795 4.2118115 11.078099 -1.4595898 -20.047535 6.483741 -1.6669406 7.4963074 13.413661 7.133745 11.004164 -9.833532 -12.004118 1.7043953 -4.2722874 -5.4553046 12.667357 -2.9296978 21.751482 9.298207 -5.044094 -2.7145147 3.1269758 8.645008 7.9363365 -4.0257044 -0.31034702 -0.6227732 12.3722 7.3088746 -8.515647 -2.0544913 -0.2201311 -1.2210596 -13.404616 -3.2456632 6.6405463 -3.2625868 -4.657427 -1.1927904 1.6931876 2.6857002 6.5786853 4.1083856 2.4109738 0.7068552 -3.2648573 5.145473 6.0121303 -1.8634182 2.014258 -0.14474155 3.9338133 -5.018007 7.089998 8.422448 4.2179446 -2.7504551 -4.115597 -2.7536275 5.594893 5.5210404 0.040706873 4.784937 -2.1968813 -4.0992703 0.6741871 4.069946 -2.6505601 5.081492 4.13118 -6.774163 3.1137204 -5.9098153 -5.908456 4.609966 -11.370752 -4.776198 0.56240356 -0.18462993 1.9205607 -0.29891306 4.898547 11.684166 2.5692139 -3.6820717 -2.0589852 -0.54765695 4.0408278 0.68622375 -8.048436 -6.0857897 -2.3101292 -4.90314 -1.2986677 -3.249088 8.2250185 2.0013063 -0.3971312 -3.4407876 -4.342058 3.48809 2.5469313 8.173499 2.3527777 3.986434 -0.93703556 0.519859 3.3288026 -11.840551 -3.0037398 -2.0396125 -3.4344258 -9.125393 -3.5081136 1.9253578 -4.19571 0.09830214 5.2324486 2.2894554 6.4485645 2.059137 2.6953351 -4.118951 -1.7235653 7.7885227 17.260939 6.305613 3.7952378 2.119479 7.095748 1.4514042 -9.884147 -6.8576784 -7.416248 7.0093293 13.748829 -7.011634 1.048652 -1.5132155 12.573316 3.0133758 2.4175932 0.24354151 15.750746 -5.0814114 4.0301538 -11.371586 -0.58572185 -2.269983 6.6314487 7.1742673	Bidenlignaside B is a neolignan isolated from the whole plant of Bidens parviflora that has been found to inhibit histamine release from the peritoneal exudate mast cells induced by antigen-antibody reaction. It has a role as a metabolite and a histamine antagonist. It is a beta-D-glucoside, an aromatic ether, a neolignan, a polyphenol, a diol and a secondary alcohol.
25203035	0.78192765 6.4831853 2.264718 -0.675009 -0.12897143 -11.786135 1.3625941 1.0135851 6.2296104 2.5339901 0.94320375 -3.5127175 -5.984542 5.3311577 1.7340792 -0.9481199 2.650434 -3.6911523 -12.38604 5.8812246 -5.186362 -8.813559 -5.8212605 -2.0825546 -6.497511 2.298836 1.2760483 2.5607522 0.74568456 -2.9094627 -0.5498027 -0.62016934 1.8356717 4.783417 10.081439 0.6018133 -0.6086441 4.615651 0.5199667 0.7207097 -7.479778 0.7139346 -1.9578115 -0.96849656 -3.0741038 2.2527976 1.1126714 2.3272164 -2.1066716 8.238074 6.510218 -1.619774 5.8102865 0.12494493 8.882829 -0.19208413 -1.857933 3.6742694 -3.6302624 -1.7141943 4.028795 -4.531058 1.2570262 3.0142915 -2.2550902 0.9490695 1.9184359 2.5313165 -0.8240026 -4.8911643 0.74614894 3.122968 -5.8001175 1.6392179 0.40282893 -2.4551086 -8.801341 5.118139 0.17921947 0.7213369 -3.1373718 -6.119823 -2.92858 0.14918101 0.91252905 -0.5927615 6.576756 1.9583017 3.8818917 -0.942255 -0.59041154 -1.5121199 -0.18868412 0.27160037 -1.6276547 -0.43123606 7.1021786 1.5101466 1.1366669 -1.9190199 5.5968513 0.85415477 -7.1742005 -1.0091633 3.5172546 0.033753023 -0.3081654 1.1809824 2.781129 1.9988419 -5.8291264 1.4425994 2.5107212 -0.29273266 8.297463 -3.5612757 -1.3253073 1.2276865 5.874036 3.2484083 6.3654838 -0.0030373484 -9.196922 -1.4068418 1.7634752 -8.590089 7.7256174 5.4239335 -6.059964 5.099194 0.35954306 2.7295208 -5.669986 5.936696 11.434783 2.3107526 5.5249443 -3.194944 7.9300056 6.2898474 -2.323344 0.5940326 1.3833578 1.7361704 10.921924 -3.3414738 -3.2400596 8.260389 -5.82291 1.3953124 6.3344555 2.3002634 -6.741971 -0.12707013 0.6554496 3.189567 10.215906 4.8261228 8.825624 -2.6920383 -7.603425 2.8132517 -4.7283764 -0.44499755 2.3115447 -2.960374 13.428955 2.5417964 -6.787984 -0.6051569 5.357536 7.0967984 4.1944256 -1.389815 -0.53663695 0.45999175 5.568667 5.390899 1.723841 0.39397484 -5.556826 1.0406895 -5.3409486 -1.036169 -0.27162397 -3.2494779 3.2395852 -4.043138 1.26964 -0.8414044 3.4898598 4.863318 2.2432237 2.3813615 -1.5971607 3.3456826 1.9681238 0.769211 -1.8211229 -0.18781805 -0.99085593 -1.1985356 4.117661 6.592934 3.1201472 1.6977015 -0.7334173 1.698738 3.3031957 6.2247224 1.3281882 -0.33576965 -4.2188253 -0.19514528 -2.9706397 2.3314595 -0.9769975 1.6866453 4.48341 -2.6290271 -1.9071133 -3.1729841 -0.4188818 4.8170085 -1.0010958 -7.1694818 -3.289809 0.29926515 2.1003127 -0.16975418 0.4943619 2.3282635 0.89304185 2.3211107 -1.4306132 -0.56749177 6.6086636 -1.7868513 -3.9889314 -2.4140618 -1.6301713 -0.9661823 -1.4540788 -1.0990033 6.3186717 1.023233 -0.83716416 -1.802841 0.4692968 -2.084365 1.7715361 0.6966522 -2.7630045 3.474589 3.9384437 5.075755 -0.76033485 -7.435966 -2.4990451 2.6444945 -3.1967132 -1.3430182 1.969592 0.076123685 1.9363931 -1.274237 2.9835346 0.99780625 3.8513052 -0.9181022 0.16900675 2.199173 1.7449577 -1.2757545 8.024914 7.339844 0.054175694 -5.8916893 2.889698 3.1523292 3.089491 -3.7722735 -1.3975543 -1.2137386 4.826852 -5.0117416 -1.7373884 -3.9414792 3.4245863 1.4568168 2.1183038 -2.4561794 7.983766 -1.3185706 1.220157 -6.435494 -2.0110245 -0.71789294 5.176512 2.1629217	1D-myo-inositol 6-phosphate(2-) is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1D-myo-inositol 6-phosphate. It is an inositol phosphate oxoanion and a myo-inositol phosphate(2-). It is a conjugate base of a 1D-myo-inositol 6-phosphate.
11466145	-1.4327394 8.432138 -6.4033113 0.9861089 -1.7996731 -8.416868 -11.45609 2.2487738 1.3568797 9.840155 0.22637886 -4.273605 1.7116991 18.999142 8.006057 0.15858248 9.231255 1.3367586 -15.659618 8.7461 -7.7998414 -14.248232 -6.1969876 -4.3911777 -3.81037 2.5863304 -0.7981168 12.151687 -1.5798402 -8.954017 -2.041721 -4.076275 2.2687354 7.5941463 9.021754 2.5358586 0.9679699 6.466393 -7.5922756 -0.7564008 -1.7757442 5.6319885 11.75552 -6.6846943 -2.1827986 -9.794107 5.38185 -0.087348565 -0.42636645 9.146233 11.755002 -6.2956314 10.772246 0.9383196 1.634879 -0.1421179 -3.876651 -2.969273 -4.9416 0.24301332 4.9028788 -1.9144726 -4.4651814 8.4933605 -3.8790653 -0.8398422 -1.3265667 10.331494 -0.068165824 -3.4882917 -3.848373 7.779884 -8.372015 -4.090477 2.4334795 -5.6345696 -5.9093266 10.464064 8.094939 11.611234 1.5680112 -2.2901359 6.7976494 7.2258477 -1.6019902 -4.0555778 9.4165745 -7.742758 12.819434 -5.8509927 -0.65122306 -0.39515477 0.2333107 1.9227107 -2.7392344 5.880993 -0.09099845 4.773453 -9.94051 -5.179551 -3.7398207 -10.140473 -12.024973 -1.5782969 15.224088 0.7433464 3.9696484 -11.822488 -2.4474785 4.8241835 -5.7919035 -4.6829534 -4.9570003 -3.5523036 13.188074 -8.549321 7.9219594 -0.45924383 6.736865 9.031486 5.581465 -1.8441429 -9.865555 -3.3180778 15.051118 -16.507996 14.074777 3.085897 -1.173733 11.688977 12.473964 2.3743157 -13.289978 5.2337613 17.771198 6.6603427 2.0183797 -3.0806274 6.180476 17.063261 -4.3079934 -1.2660297 -2.7636504 6.0059013 13.2267275 -5.9796224 -3.4886403 3.890369 -13.653595 3.213809 6.044434 -4.61259 -22.682783 3.3777 -0.18211284 -4.2377186 12.828984 2.9649594 5.4227242 -12.858942 -4.4133334 3.6747575 -8.135203 -5.0747914 2.723781 -4.4464436 11.427539 5.7460194 -11.515912 -6.800426 -1.1333349 6.1814613 6.9695687 -0.73160046 1.8506548 -7.833808 1.382487 7.3538585 -2.2527356 3.566547 5.965624 3.2675536 -7.8373976 -5.4742074 7.716351 -8.652462 -12.627802 7.6394043 1.272487 0.70793813 12.645278 2.7684598 -0.6297171 -1.8371001 -3.5903845 -0.35162294 7.873852 -1.1908717 -0.88334846 2.9350002 3.2510896 -15.400925 6.540907 8.936231 0.2308273 4.4248824 4.515705 -6.3278747 7.805699 7.378837 1.4250038 10.651759 1.8067026 -4.281955 5.0540943 2.457575 -4.304678 3.762434 -2.8705964 -9.557865 4.632413 -14.031957 -4.616292 -1.3805943 -9.707144 -9.074596 0.8746486 -2.9923701 3.7149675 -4.025935 2.7241826 9.208534 8.304794 -5.6804905 -2.001858 -0.3377172 3.7054908 -0.80773723 0.6274692 -7.203941 -2.5452085 -6.43805 -7.6857414 1.2505149 -3.0461013 -6.2277646 2.5166912 1.3041441 -5.2287993 -4.9164276 5.379775 7.704445 -2.5903013 3.0122683 -1.4734707 5.7656426 9.416583 -11.149156 1.5500017 -2.840243 -9.367768 -0.62649196 -13.90554 0.0038970793 -13.57065 -3.5792174 2.029974 -2.0259664 0.9179654 3.8089578 3.4236002 -2.501933 -4.3273296 10.435856 9.367633 -8.784296 5.763265 6.5475636 0.98310506 -5.318266 -12.35116 -8.552009 -6.198728 8.885774 6.2701435 -10.912646 -4.7793975 2.2613459 8.981479 2.8400664 -2.5915792 -1.1309524 17.080732 -0.30545992 -2.346078 -11.509026 7.7557454 -3.9704921 -2.0692227 9.533302	Chaetoglobosin T is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
3111	-2.4619207 3.6798909 -4.8007245 -1.7228007 -0.71167827 -4.7894564 -3.9211252 4.564672 -2.5937657 3.2507992 5.7501497 -6.9463563 -0.43192863 8.353139 3.9616687 -5.392462 2.3261745 0.047203135 -9.021971 5.5606728 -5.6228266 -1.0703218 -2.461779 -3.4869444 -0.35706368 -1.7795599 -0.42798632 5.0854416 -3.145205 -7.255879 -1.5216982 -0.4575876 -0.19289757 6.132945 1.4691219 4.7297144 1.900511 3.2701235 -1.6251014 -0.8482946 -1.3386129 2.0528944 3.9355109 -1.4752566 -4.8053684 0.7446319 7.3457437 -4.3880377 0.08816489 2.160116 5.2580495 -0.060984448 3.8380468 3.0121632 -3.145782 0.17068763 -2.5406523 -4.060703 -5.338775 -2.359748 1.1557829 -0.06364996 0.703787 3.0819247 -4.801395 2.6260006 -1.0657549 1.2311597 -1.418603 2.1698103 0.9149264 -0.30865303 -2.510374 -0.11013928 -2.4208524 -2.7581372 -2.530032 5.9052606 7.116793 8.155005 2.0222445 -2.954342 1.1158231 3.8354592 -1.694384 -1.0940664 1.8899883 -0.02671948 6.9380684 -3.0816896 -2.091815 -2.961858 -0.63835335 0.93628204 -0.6287928 4.0177054 1.7258716 -0.7511449 -2.8584461 1.852417 -4.901883 -3.4487147 -5.1743646 1.528661 1.3978693 0.64169514 0.98784304 -3.5813358 -0.7012042 1.8646219 -5.257552 -1.837399 -3.88114 -5.117568 4.5501804 -1.7513547 3.0983014 3.4501488 -1.2593249 7.269912 2.461672 -0.9415619 -4.9292374 -1.4769802 5.440721 -5.2756066 6.724301 2.7006533 1.7243043 3.4906597 7.318744 -0.8341135 -7.264886 3.9047575 5.4244742 0.6235967 2.5852087 -3.3257809 1.9182174 4.813082 -3.8484168 0.45143288 -0.6160323 0.8904436 9.938269 -2.944027 -3.481119 4.8368344 -3.77765 -0.041505374 8.336543 -6.9360228 -8.470093 0.61234367 -2.3193638 -2.6069026 2.5015855 0.12568057 2.0925217 -4.8645473 -0.9959222 -0.6149774 -9.645215 -0.16888286 2.462786 -4.7032814 10.163521 4.741327 -4.0799856 -2.1061764 2.1160083 -0.7139971 7.5194664 1.337614 2.0338628 -2.7651951 5.498298 3.903007 -5.2151484 0.08705887 5.5999002 2.5662606 -3.3667524 -0.15782182 2.8076484 0.053086475 -4.787703 6.065685 -1.6430569 0.215663 7.5141153 0.97527516 1.1230688 -0.8806771 -1.6553708 -2.7199743 2.093067 -0.5568461 -0.7408221 1.1006612 1.4790946 -9.343069 2.2985878 2.3574052 0.98431754 3.2500913 2.2410223 -2.4838495 4.7715015 4.2424064 -0.029942185 6.151327 2.4701693 4.718847 4.067845 1.4036918 -0.66742885 3.1722822 -3.7833638 -2.4877112 -0.42810738 -8.319266 -5.677833 -1.8929024 -5.7697816 -1.7785096 4.5700245 -1.7688491 0.7165927 -2.2236345 2.1373973 8.12842 1.0137907 -0.39918017 -0.7299705 0.03203121 -1.3393493 0.48621202 -0.42871687 -1.0038532 -0.20299858 -5.5039096 -4.518489 0.18347059 -2.4490986 -0.91867554 4.9501915 -0.45886737 -5.9992805 0.87488586 3.1645327 5.55114 5.7398996 -0.04329543 -5.021344 -0.45069999 2.9106817 -3.3875701 0.14774364 -4.941345 1.3863792 -2.2234023 -4.107057 2.8395643 -4.0769796 -1.0987177 -0.4536751 1.5406111 1.0037955 6.067585 1.9337883 -3.1082993 0.9926344 7.3920894 9.307872 -4.604757 1.8743452 2.5314386 0.8904243 -4.016523 -7.9367323 -4.2059774 -4.843801 6.727659 6.1356444 -3.4682198 4.7163467 -0.09078122 4.7906017 1.5636482 3.8213875 -1.950778 8.191288 -4.4855356 0.32381392 -5.8117185 0.3969631 3.8087418 3.3219151 2.702505	Metamizole is a pyrazole that is antiipyrine substituted at C-4 by a methyl(sulfomethyl)amino group, the sodium salt of which, metamizole sodium, was widely used as a powerful analgesic and antipyretic, but withdrawn from many markets from the 1970s due to a risk of causing risk of causing agranulocytosis. It has a role as an antipyretic, an antirheumatic drug, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, a peripheral nervous system drug, a prodrug and a cyclooxygenase 3 inhibitor. It is a member of pyrazoles and an amino sulfonic acid. It derives from an antipyrine. It is a conjugate acid of a metamizole(1-).
467498	-2.6731365 2.4231365 -3.0405765 -2.393141 -0.9123321 -7.707771 -6.090659 1.5994947 -1.4936495 3.3206918 7.616628 -8.192378 2.1591427 12.387645 7.2321124 -0.76560974 4.9847407 -0.20738794 -12.143371 3.2458901 -1.4320178 -4.837635 -2.5883086 -7.7619452 -1.4115794 -0.65971756 0.01633948 12.443646 -0.87202543 -1.6988435 3.0726268 -2.6759996 5.4520864 3.9358916 2.973561 2.693214 1.830632 2.81215 -0.29115713 -4.266096 -1.8798534 2.3963299 1.3238387 -6.6775727 1.9913385 -6.7097077 7.080702 -5.357059 1.379378 6.652086 6.6941686 -3.5670724 5.8648667 5.2579036 1.678296 2.494075 -6.984055 -3.1187427 -4.02965 -1.6576264 -1.5218499 -2.2334402 -4.0615005 6.2524543 -1.3311665 -2.1311696 2.8145452 1.3196044 1.5244265 2.1235833 2.2178426 0.5163276 -2.1406336 2.1515415 -0.27163333 -3.3181179 -9.623805 10.315083 8.614887 3.4266448 -0.32848948 -3.099389 -0.09714037 0.5344418 1.1311647 -3.292069 -0.03699091 -5.7118545 10.166168 -2.7713253 -1.3776278 -4.6414757 1.4708618 -0.31409296 -0.42509496 1.0217718 2.4600508 1.209068 -3.1734018 -2.296473 1.3974454 -8.092906 -9.294018 -3.2293265 5.3051143 4.4137244 -0.69884413 -5.744257 3.4265277 1.119445 -3.3996623 -1.5294389 -4.555465 -2.9493706 7.667741 -6.814204 0.7051046 0.6912031 4.5075207 7.965382 4.390912 1.6206903 -0.75877595 -0.52923 8.546166 -11.793817 7.0369167 6.907815 -4.326938 3.9601004 2.4588332 1.5821123 -10.531124 2.4643118 11.274565 5.9096193 -0.7316291 -1.1342537 6.8756623 8.778891 -4.6753025 -1.3374791 -0.8175593 5.3956947 8.371174 -10.910728 -1.0450046 -0.474337 -9.79048 2.1979384 4.1442027 -2.8756733 -14.867394 4.0267024 -0.19299886 1.5322108 7.2647324 1.772658 3.7115884 -8.830583 -7.7188168 0.7096537 -1.7391541 -5.0727644 5.685732 -1.3209294 9.576094 7.3398414 -4.697044 -5.071108 0.3753856 4.0441365 6.1042786 -0.7597776 -0.58248115 -3.2614722 4.9363937 5.005223 -5.4209995 2.1204996 3.3299186 -0.30609632 -9.613237 -4.0036144 5.3464246 -1.6096568 -5.1572475 0.36403507 0.52590615 1.7049779 3.5774443 -0.48780504 1.3824747 0.5432924 -4.1114397 0.19766589 5.0504313 -3.4086556 1.171504 1.6292869 3.82039 -6.40765 3.0402515 4.8496294 0.93541527 -1.1210668 -1.1177938 -3.4412656 4.3718786 2.179752 -2.8192582 4.654692 1.0621399 -5.1429996 4.130759 3.380173 1.623463 1.7237293 -0.19017132 -3.1099854 4.3941603 -7.3082113 -7.5276966 0.08681722 -7.0604486 -1.6016487 4.089455 -1.5849965 1.0780827 -2.6030567 4.8196807 7.2796564 2.5612974 -2.5233788 -0.9083698 1.0797567 -2.6623554 0.5233543 -2.5621135 -4.151325 -0.5146592 -5.366154 -4.6165104 -0.39457715 0.21341147 -1.0008644 3.705024 -0.11197625 -4.3617234 1.034949 1.6358271 7.5865874 2.9398196 2.5505602 -3.1091468 -1.3243431 3.9134314 -7.6307597 -1.3908919 -4.618392 -2.786027 -6.6511774 -5.231709 2.7017863 -9.078295 0.8422885 -1.315114 2.8980367 1.6971201 5.199408 1.1059849 -5.213463 1.3891466 9.594115 9.250857 -3.4458213 3.9521656 6.907361 1.9367211 -0.05283948 -13.043238 -3.4827352 -7.051161 7.1464934 6.272964 -5.7610097 1.3796912 -1.3944342 9.6419525 2.0369713 1.7642068 2.0239508 9.3869705 -1.0564266 2.0599537 -6.0029383 1.9122808 -3.339209 1.7436097 5.521849	Sandwicensin is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 3, a methoxy group at position 9 and a prenyl group at position 10. Isolated from Erythrina glauca and Erythrina stricta, it exhibits anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of pterocarpans, a member of phenols and an aromatic ether.
22169183	2.0492454 3.124147 0.6636651 -6.4676075 0.6886049 -3.706073 -2.3012843 4.6292925 -4.3831863 2.641227 3.973752 -8.298107 0.73908794 -2.2186368 -2.2505994 -3.7634163 -1.22897 3.3042603 -7.338475 -0.83621967 -5.209298 -2.7555382 0.03100282 -10.5428915 -2.4098275 4.787776 0.37979135 8.187324 -5.424928 -4.7086725 1.3597808 -4.5558143 -1.9528168 5.3229494 6.4189 4.509414 -4.448341 11.092471 -2.8933458 6.125117 -1.7229823 -6.6110535 -0.5982529 -3.0106575 -9.252923 -1.3167735 -1.7163486 3.01559 0.31926537 6.43867 6.188653 2.3909192 4.377095 4.668646 3.345951 -5.7417197 2.2667637 -2.18859 0.0007868409 -2.9179103 -2.6296272 -9.772227 1.7058556 11.275719 4.389707 1.2576478 0.44502103 -0.8096521 2.892614 -1.151681 -0.7563857 -0.22647452 -5.5928273 4.3848715 -2.425513 -0.17083839 -2.1525197 5.7310586 1.292492 2.2250412 -5.8304653 -0.52616394 -0.51462084 5.9362535 2.2090251 -1.0131351 2.865284 2.7648625 11.707493 -5.3602686 1.3090333 5.346243 3.9961414 -0.7535087 0.3742568 -0.011713177 1.4539825 0.1067451 4.3719754 6.322981 4.142377 3.319932 -3.69368 -0.44098413 -7.680875 4.264387 0.8771299 0.43751216 1.7924967 8.458703 -4.194149 3.3567188 -7.750846 -0.9897809 0.41014263 -0.44002873 -0.2546113 3.795205 4.363598 8.2880535 8.964986 3.6008544 -5.3348665 0.0077885427 1.9819189 -12.700643 6.9798765 9.1063175 1.6866426 5.015853 11.456007 -6.542415 -4.3496504 4.369384 5.207304 -1.4225868 3.185998 3.878411 12.069909 0.15190722 -6.768814 1.0560257 -1.4246154 4.1128864 8.805816 -13.743032 -4.452329 8.44314 -6.9681087 1.4510081 1.9146645 -0.48240995 -6.373156 3.2741954 -4.2032204 1.9584153 4.6674533 8.8315735 12.237412 -1.175673 -8.747421 1.6676286 -5.158181 -7.0978823 5.6518097 0.53675663 5.544812 8.188079 -4.805006 5.6259327 3.6665547 8.731833 -1.7092428 1.7416112 -2.696092 -2.203444 10.979862 5.8184333 -11.757378 -12.513287 1.9830776 1.223585 -3.8700237 1.5672678 6.2748513 4.1146336 -2.2553685 2.2773023 3.708823 8.674534 2.1691713 11.2381 -2.2933316 -0.9254577 -0.17835268 -0.6017368 1.4020498 6.710046 4.368615 2.0778813 -6.008366 -0.68920124 2.679767 4.596132 0.6460827 -6.1709456 1.2992625 0.7633189 0.096972 1.6666663 -3.8066764 -2.2650592 3.3708045 -8.033156 -0.07838845 -0.03430593 -5.892701 -1.3495576 6.899143 -1.9250891 -3.0269113 4.436117 -5.3270826 3.758394 -15.8222475 2.0397463 -3.7765665 1.11128 -6.264897 6.060652 1.0003381 2.305644 -5.4212065 -5.113695 1.7847221 1.0861107 9.7319765 0.088350534 -3.506385 0.6417434 -1.4882761 -0.8759069 3.7675037 -1.9417099 2.8933258 2.4312155 2.4117723 -1.6920526 -3.782439 4.939353 5.0689087 -0.9262112 -1.0464847 1.2909911 0.78854495 -2.6689842 4.7137485 -5.4464192 -5.1534576 -2.8075578 1.8987839 -4.496071 -1.3169087 -3.5426073 5.793606 0.9008529 -0.09690948 -5.068573 5.437784 -2.5475373 -3.9340546 -4.7991586 1.6676551 2.495425 1.9065233 8.174083 -2.6713734 -3.0481644 5.6401 -3.6246388 -5.7627006 -0.5509518 -3.1149082 -1.4973351 7.7122326 3.4807427 1.216982 -1.4201713 5.5630794 4.699373 7.778762 3.2268958 5.89758 -1.5962043 2.5635376 -7.679119 3.805802 -0.5591438 2.7710822 4.863506	Isooctyl laurate is a dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 6-methylheptan-1-ol. It derives from a 6-methylheptan-1-ol.
52952429	8.095392 5.9838414 -0.73110795 -3.3374493 -7.640329 -2.8712544 -3.403184 -2.6509197 4.169557 9.075498 12.451535 -9.9642515 -4.2090864 15.744266 4.2027254 0.5684804 18.965187 -3.776524 -11.688956 6.261969 -3.4609265 -16.246632 -9.68733 2.4265242 -10.388935 3.7322297 -1.024231 17.943426 -0.2169525 -9.385929 3.866967 2.1984437 -2.3495898 8.403963 14.2688465 -0.30686158 -2.0613735 6.8570557 -6.133448 -0.27070653 -10.05261 6.240481 19.469732 -6.667436 -3.8899877 -0.3371675 1.5469866 -0.90956646 -4.4792085 5.026258 7.982076 -8.176156 4.24232 1.4875559 1.6256084 14.848871 -0.6083883 12.752474 -1.5129758 -1.1569102 10.661581 -9.956296 -4.3621035 17.90637 -6.3843307 -5.370853 4.117543 5.447053 1.6551591 -5.703821 -7.71197 0.17213805 -11.150594 -3.1578305 7.485641 -5.2869706 1.730654 14.984641 5.929798 6.9620757 -4.0974607 -3.565405 -3.066603 10.527424 4.509031 -6.7512665 2.881716 -6.726899 14.446439 -3.6623898 6.8186336 -3.0825765 -7.02456 3.212312 -0.80550754 8.940434 0.49891177 5.1529107 -9.457597 -4.326854 3.2865794 -15.1786995 -7.8265433 2.1684327 6.675501 8.714365 -9.249547 -11.996954 -4.965138 12.314184 -10.9073925 8.250885 4.4073806 -2.3837152 10.816352 -7.229064 -0.42379373 -3.5480158 7.0697083 12.171797 3.0030198 6.3125296 -5.434386 -3.7696574 12.886158 -14.5485935 11.294811 4.1355467 -4.4166903 10.954304 -0.23206095 1.9237838 -15.036597 2.6577592 13.201221 6.973514 4.4249516 3.9850962 15.645361 10.859064 -9.565709 0.92714864 1.9183935 5.762866 2.2551038 -10.417133 -12.158538 7.077721 -3.7608745 -0.94135684 -8.1098175 -2.284657 -9.835675 3.9203472 7.5031343 -1.3775822 6.814097 6.611166 10.803068 -6.534511 -5.1179624 2.7143579 -7.894202 -3.5840738 -16.751904 1.1040168 14.264702 3.6478062 -8.183301 -5.551672 3.37211 9.182298 0.6704043 0.97912025 -4.443785 -3.9366987 -0.8207047 9.508236 -4.082079 3.4736125 -6.6729336 4.3410816 -11.800449 0.93745065 7.4846826 1.1509775 -8.847623 3.6874661 1.7804303 1.2982416 11.547158 7.3104706 7.1202416 -10.3033285 6.8048525 1.4513509 11.2626705 -2.2207093 2.9023066 3.3472495 3.8497314 5.2903852 7.027842 11.622583 4.611284 5.1533203 9.368173 -1.5088687 4.2005367 8.305963 1.2770838 -0.6167984 -9.577609 -8.885493 5.8913484 1.4529601 0.014740139 -3.8183475 2.9931161 5.773285 7.711167 -6.840305 -7.853804 -0.21625432 -0.54232204 -12.447575 -2.714215 3.941726 2.4423788 8.415467 -0.13802591 2.0651867 4.0527296 -5.592603 2.226844 4.4119735 4.8515515 -0.3379484 -5.270361 -15.431684 -6.634609 1.12112 -8.676062 4.1250515 -8.485309 -3.8315468 -1.1972584 9.383933 -5.239889 -7.0057983 1.8960288 2.6771064 -3.9324465 1.1843365 0.7054688 11.806646 6.5478935 -4.799674 3.6182158 -1.2654507 -12.031629 1.6393975 -7.388232 1.5720264 -5.2292495 -7.1261053 4.462768 -0.9609668 7.2568665 -5.095785 1.8152297 -0.63913465 -4.8362503 15.521694 9.030474 0.15533227 -3.7506578 3.229278 -4.285593 -7.940994 -14.554829 -4.873792 -0.5108346 0.47255623 -0.53862286 -7.6811695 -14.716435 0.24687514 13.416802 5.2911925 8.109788 -4.5930233 18.540508 5.637029 -7.1214814 -18.070396 1.1788892 -5.0893893 4.067392 8.964282	2alpha,3beta-dihydroxyolean-13(18)-en-28-oic acid is a pentacyclic triterpenoid that is olean-13(18)-en-28-oic acid substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
11988272	3.5995448 3.295066 0.69550836 -3.5009131 -6.2195363 -4.2780437 -2.190474 -0.5925895 0.3025096 5.318368 9.731105 -4.0771637 0.86213386 3.486881 2.9931753 -1.3877114 8.517733 -1.6831794 -8.533883 3.3243258 -0.036752 -8.997141 -5.1327014 -2.4402397 -5.7464695 0.9378588 2.300515 9.682855 -0.7544863 -7.0005784 0.6172073 -1.0270784 -0.55372053 5.0751724 9.120224 1.7128836 -0.48274258 4.3292446 0.20264786 0.5226893 -3.348943 3.4954348 5.763389 -3.3670223 -1.038327 2.1142898 -0.76459426 -0.8325718 -3.2825768 1.2862023 5.758408 -3.1250544 1.724561 1.8602457 1.3725456 6.6157937 -2.8970385 6.5482607 -0.4838472 -1.9725236 6.064229 -3.0698583 -1.9925997 11.021197 -4.572837 -0.92426395 3.8727283 3.5988078 1.4130994 -4.7895575 -0.6260983 0.7092506 -7.8047066 -0.23736444 1.0990754 -1.0110915 -4.1632257 7.175691 3.5402393 4.4717865 -3.86867 -1.5646356 -1.1165317 7.9313684 1.852353 -4.660975 -2.4197314 -4.063648 6.6016135 -2.2370646 2.5452225 -0.79066247 -0.6899761 1.9704229 -2.6059072 2.8315778 1.2865477 -0.1520421 -4.92374 -1.6839358 4.3424315 -6.113742 -4.6492386 -0.93671566 3.8118184 3.8115335 -3.2237566 -3.7503178 -1.0917685 5.6270213 -3.7971096 3.4328222 -1.1364352 -4.308422 5.747584 -3.748434 -2.614113 2.7840376 4.153104 7.2591686 1.6401145 1.4297634 1.0744096 0.008716643 5.5277286 -8.518385 5.7873154 4.808251 -3.6446986 4.813578 -1.0846369 0.10247043 -9.107137 3.9975185 7.834386 1.386378 1.3485253 -0.6129953 10.331802 6.2163057 -0.44844598 0.7721731 0.23470347 2.8548276 2.909486 -9.776047 -7.819129 4.923358 -1.9184691 -2.4717968 -4.2361507 0.25823727 -4.8389735 3.0487907 4.025907 -0.38863537 1.981214 3.9861488 6.470674 -4.6728597 -5.322157 1.5236439 -0.64670926 -1.757325 -2.715091 -0.014101535 9.690503 6.2925572 -7.5643845 -2.2699525 0.81192064 7.16249 0.6067126 1.1173544 -3.8357108 -0.52054304 3.652643 4.1955357 -1.8029248 0.07252571 -3.122844 -1.2512245 -9.290707 0.7952913 1.8224703 1.6927118 -6.8830247 1.4187784 -0.3514688 -0.69897157 5.850991 4.1499023 3.4108663 -3.0199397 5.849638 2.5680099 8.73787 -2.0590832 3.4398193 2.268892 2.062831 4.3330293 1.2004622 5.3419876 0.8474424 -0.48490554 5.1009665 -1.9400061 3.6052425 1.7645113 0.7134049 0.7324432 -0.35285884 -5.2721653 5.490281 -0.5020439 0.49542946 -2.5833664 1.4906286 3.06887 2.715499 -0.10411425 -4.0465403 1.4225266 -3.2611356 -0.173933 -2.1502442 2.9298415 1.4528635 4.895136 0.49808383 3.0906382 0.54460925 -1.5764682 -0.014143601 -0.75843287 -0.9197888 -1.3860756 -6.5349703 -8.074876 -1.839455 0.79591876 -4.107698 1.3000541 -2.8432426 -1.0345494 -1.6941848 1.738734 -5.011039 -1.8778008 3.200117 -0.17597705 -1.0070132 2.8459418 0.25575852 1.927421 3.616971 -1.3569313 -0.0313031 -1.5070074 -4.9670324 -2.689077 -3.618172 0.1597244 -2.598163 -0.9735972 4.932575 0.11408191 4.502398 -3.1687515 0.052957848 -1.8227175 -0.5619377 6.1795406 2.3965733 1.9774089 -1.3877814 3.9670455 -2.1888382 -1.5994107 -8.339994 1.8174806 -1.0766621 2.03948 0.043508664 -2.132319 -5.4761753 0.38038963 5.654899 4.626938 5.747788 -3.2269084 6.941016 1.7374527 -2.9024987 -7.103561 1.5726668 -0.87021923 3.8583226 4.2779403	Dihydrophaseic acid is an apo carotenoid sesquiterpenoid that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on opposite sides of the 6-membered ring. It has a role as a metabolite. It is a 6-hydroxy monocarboxylic acid, a cyclic ether, a tertiary alcohol, a secondary alcohol, an apo carotenoid sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a phaseic acid.
5312377	1.4682195 2.748413 0.48457062 -3.581192 -0.20317708 -2.291141 -1.9538592 2.5440881 -3.7434692 3.0285215 3.5804985 -4.17713 1.8935091 -0.5937003 -0.29825544 -2.7753637 1.6357373 2.883611 -5.635105 0.3312645 -1.603315 -1.8753756 0.3759594 -6.608122 -1.6318613 3.2251277 0.6916031 5.6179476 -3.286148 -4.118465 -0.274037 -2.6907573 -0.29619268 4.04384 4.817324 3.9856038 -1.5973002 6.710589 -0.4978379 4.195607 -0.58654153 -3.9760888 -0.26580226 -1.432257 -5.746741 1.3714538 -0.6759459 1.5217633 -0.7554312 2.9328325 3.5812824 2.372775 3.7502606 4.033231 1.4845973 -3.3456178 0.13224573 -0.63973284 0.62045836 -2.5091019 -0.036105037 -5.774018 0.42342833 7.248576 2.0859587 0.6272761 0.42506388 -0.83739775 2.7301981 -2.447213 1.4265589 -0.40627223 -3.0879257 1.8418655 -0.94393265 0.2937799 -1.2063433 3.683515 1.8252317 0.7261106 -2.886668 -0.83554864 0.577722 4.9725738 0.88823897 -0.5683353 0.018558837 1.1645274 6.045152 -3.9701536 1.0914708 3.238186 4.011913 -0.5068573 -0.07513113 -0.43773842 0.4734134 -0.070251286 2.3248174 2.4795046 2.1298547 1.3692634 -3.326041 -0.87856793 -4.412536 3.344655 -0.08545275 0.3264598 2.1007645 4.354565 -2.5930047 2.1129203 -5.6342683 -2.0777726 -0.78086793 0.050237462 -1.4317961 3.30725 3.0208118 5.453959 6.2386823 1.427798 -0.8187691 -0.2545281 2.7306721 -8.5453615 4.0814977 6.350353 -1.1180342 4.273512 6.0639825 -3.7261117 -2.7116263 1.7357016 4.1834784 -1.6856568 1.9031892 1.2581832 8.254515 1.4523532 -3.1406302 0.7583498 0.42667186 2.9701416 5.426634 -9.066264 -3.1243844 5.2598357 -4.99774 0.63936365 0.055373788 -0.95589405 -5.6903934 1.8856367 -1.6782522 1.3400358 2.6760254 5.360836 8.472252 -1.3212203 -7.156625 2.2511234 -2.220721 -3.6758447 4.1130905 -0.33624715 3.13346 5.507181 -3.0846655 3.7033072 2.079602 4.512034 0.039354593 1.628258 -1.1952308 0.42149693 7.4563575 2.7990775 -5.4480057 -5.268386 1.0116605 0.46838534 -2.961911 1.0125527 4.683654 2.582024 -2.2738771 -0.15531224 2.3377886 4.4195175 1.5650675 7.0212727 -0.5544916 -1.047204 0.2939975 1.7497263 2.6212852 3.3523002 3.2220087 0.8955451 -2.9267197 0.38897422 1.6119163 1.8962783 0.21201546 -3.4773788 0.7489688 -0.6487179 1.1804149 0.33338746 -2.2813003 1.1979872 3.0378368 -5.710011 2.538276 -2.0875657 -2.8021297 -2.7749965 4.858436 -2.08535 -2.1942532 4.850497 -3.7344344 3.6092126 -9.662428 1.923564 -3.1776104 0.7233503 -3.2729306 3.025558 1.2910895 0.77480316 -2.1994712 -2.7948575 0.7144042 0.5818385 5.9422216 -0.7893019 -3.314729 -1.4722193 -1.2663487 -0.9358936 1.123071 -0.55434656 0.8942884 1.0858462 0.7752895 -0.65563905 -2.9677863 4.789461 4.5681505 -0.5073329 -1.3507402 1.325871 1.4548004 -2.282096 5.123147 -3.0631435 -3.9707632 -3.1707919 1.6224862 -3.5844104 -1.8888614 -2.0103076 1.8680723 1.0065458 1.97157 -3.35142 4.3225703 -1.9328349 -2.8396626 -1.760955 1.4227897 2.0236902 -0.3208096 6.1331778 -1.9045719 -0.784526 3.152898 -2.7847347 -4.1609654 1.648469 -0.8405763 -0.9711139 4.3908024 2.5899844 0.83643717 -1.7614317 4.24284 3.7821333 4.7463818 0.69529563 3.4276364 -0.78616405 1.7689319 -3.0432885 2.598359 0.3469752 2.1543298 2.6390684	5-dodecenoic acid is a dodecenoic acid having its double bond in the 5-position. It has a role as a human metabolite. It is a conjugate acid of a 5-dodecenoate.
7098632	0.17578492 1.0395057 1.4143974 -2.1077127 -0.6589294 -6.4548936 -1.0903213 2.233831 0.10525024 2.0504851 5.471362 -3.0885315 -1.3334854 -0.4130132 0.4418289 -3.2406862 -3.662768 -0.051210135 -4.417212 1.6819935 -6.1488457 -3.3327098 -2.859172 -3.281542 -0.6478963 0.4178146 0.720553 1.5177214 -2.7257001 -1.951734 -1.8566973 -4.005907 -1.3053864 2.9348373 1.9682555 1.7095152 -1.5142471 3.0559819 0.05154769 1.2433105 -1.5479711 -2.4116297 0.34145474 1.1610287 -2.441322 1.441225 2.3367918 -0.38362688 -3.0940425 3.4332223 4.5062776 0.7115209 3.4204714 2.9440122 0.85259277 0.58385015 -0.6096018 0.08580266 -2.3854818 -0.82623154 1.276947 -0.8339098 0.00228348 0.23294744 -3.296173 1.4700601 2.26453 -0.6466822 2.0628667 -0.056072146 1.5142939 0.055481702 -1.1715565 -1.163582 -3.2521431 -1.57284 -4.308007 1.9704916 1.398118 4.4415565 -0.6393242 -3.126844 -1.3483586 1.2869885 0.6530505 -1.9253671 -0.7904802 4.1288257 1.1180972 2.0199153 -0.16061804 0.8046178 -2.4955516 0.71867204 -2.769858 1.565569 3.840389 -1.7318923 -1.4633228 0.8811804 -0.71131456 1.0699469 -3.1949947 -0.22634944 -1.0628971 -1.062315 -0.60686564 -3.023031 0.28307933 0.78142476 -4.473802 -1.5530052 -0.41201422 -0.118560895 3.4624856 1.0569907 0.81773883 0.18860231 1.6445503 3.2238936 4.737693 -0.9269651 -4.0340595 -3.4233112 1.8138946 -2.9474025 4.6108103 2.6674755 0.54327345 0.48041216 2.701189 -1.008641 -1.6857076 2.1021721 1.1966343 0.8039538 3.5324326 -1.8966134 3.9403808 0.33918658 -1.9008604 -0.59066176 0.69998014 1.954836 6.175142 -1.4624444 -0.098040625 3.8765206 -0.050467104 -0.19277973 1.654385 0.2043153 -0.98900557 -2.9889383 1.5712792 1.0472379 2.8218112 0.6626464 2.047695 1.0637428 -3.0003278 1.1715702 -1.9402535 -0.63576746 1.4894607 -4.3564787 3.283209 0.47339424 -4.360139 1.6922854 2.8610742 3.0467665 1.3588161 -1.6523318 0.14550963 -0.35128254 5.5943437 3.5345461 -0.13042861 -4.2539535 1.875081 3.9723976 -2.6902628 0.60261095 0.8327854 0.7341802 -0.9772628 1.1255169 2.0251403 2.294968 3.5560677 5.8401747 1.2210237 0.64628375 -3.7772787 -0.8862188 1.6295149 1.5278271 0.05415371 -0.60659885 -4.4588304 -2.6214163 2.9291348 3.7853012 1.0182737 0.98960954 0.8073789 0.41615975 1.3037815 3.4860845 -2.645805 -1.1884408 -1.8273014 0.13997188 0.98486745 0.2981529 -1.2957923 -1.8569478 0.35259128 -0.018361267 -0.985775 1.5005801 -2.761534 1.3570327 -3.1148133 -2.391416 -0.5426715 0.885453 -1.2137035 2.4986107 -0.57994336 4.602195 -1.1877375 -0.13214263 2.1016114 -1.1032861 3.4220517 -0.50284296 -2.0919204 -0.13256149 2.5720797 -0.664692 -0.7022368 -1.5778058 0.8053191 -0.5886833 1.2600411 0.26728722 -2.3825877 1.1971707 1.3676736 2.2304268 1.1152929 1.4444634 -2.0811803 -0.1619646 1.3315552 -4.72589 1.7643579 -0.6948902 1.9686934 -1.9412593 2.4636948 -0.28356522 0.98807114 -0.9569497 0.89895225 1.9440639 3.2969832 0.7900946 -0.56489754 -0.21087891 1.6637942 4.7076774 5.6407404 0.41679904 1.9958194 -1.3556023 0.5630369 -1.814896 -2.065462 -1.5717012 -3.6126285 1.1358955 6.1338215 -2.259906 1.6391988 -0.1846794 3.890938 0.8734927 7.375582 -0.49759653 3.6772888 -2.8031802 0.2046743 -2.5517826 -2.0315905 -0.10171673 4.739534 1.6256859	L-serine O-sulfate(1-) is conjugate base of L-serine O-sulfate having the carboxylic acid and sulfate functions in anionic form and a protonated nitrogen. It is a conjugate base of a L-serine O-sulfate.
440847	-1.1331173 3.243497 -0.9131458 -4.8827386 -1.6420493 -5.7055855 0.6441208 3.8450496 -1.7073722 0.86924535 0.6682152 -4.710771 0.25799638 -2.2673926 -1.1393936 -3.8338945 1.8371247 -0.24776971 -5.402183 3.223335 -3.55712 -5.184106 -2.002788 -5.8034635 -1.3788707 2.0576637 3.0774834 2.6272354 -3.36023 -6.1525145 -1.9699793 -3.071113 2.2325747 6.239565 1.6003435 4.422974 -0.70859915 5.3520575 1.1085773 7.142603 -2.9472005 0.7198595 0.07383455 -1.0805147 -7.6324 1.0824819 -0.57983947 2.4320216 -2.5627644 4.3302474 3.405345 1.9066384 1.8221171 5.0365276 3.6685622 0.32480153 1.1714091 0.43615085 0.6776389 -1.8253736 0.81484944 -4.1221247 3.74431 4.320584 -3.985415 2.2627816 3.3139453 1.2029171 2.4575067 0.4434495 2.5858264 4.3688993 -4.478861 0.54656625 -2.6626925 -2.546247 -3.555539 0.29556274 0.6101027 3.0592506 -4.329978 -5.053127 -1.6754344 3.7004368 2.9869933 -2.6284685 -1.9376254 4.196974 3.3721085 -0.60205346 -0.4747432 1.9357029 0.83187276 4.3379083 0.017114114 0.7208748 1.319877 -1.894252 -2.4704292 -0.053866275 1.2511926 0.5361657 -4.3100567 -3.9082344 -2.098728 -0.25280803 -3.4189901 -0.45719045 -0.2434335 3.8928652 -3.0767446 -0.9772844 -4.3378253 0.04542306 -1.0443964 -1.343455 1.5501578 3.7054777 0.4828225 4.6932406 1.956259 0.46362472 -3.1065805 -1.8498111 1.5076458 -3.6110013 5.8981037 6.3537397 -1.7895848 1.7540039 5.251547 0.49459627 -3.9403195 3.141677 4.630914 -0.5663355 -1.0992521 0.1967389 11.594636 0.40736473 -1.2659127 -0.3341596 0.9386747 5.463359 6.722748 -8.807187 -2.9767456 3.7078183 -3.692709 1.7555234 1.4866302 -1.4897426 -5.6553507 1.518985 -0.25376028 0.7477384 6.805989 4.12104 7.322963 -1.8617285 -9.5438175 1.0467775 -2.2554586 -3.6850624 1.0378375 -4.9852867 7.9358625 3.6278908 -4.753066 1.4552509 0.62312734 2.975784 2.3666327 1.4396431 -0.7887344 -1.2705098 9.045405 6.0764685 -5.746514 -6.3623095 4.3082848 -2.988431 -5.474416 3.8223407 4.987126 3.3573396 -3.5393603 0.95353854 1.5252591 4.1096835 6.249239 5.6994314 1.8264275 -2.7701516 -2.32575 0.7318465 3.7662265 3.659165 1.831574 -1.8773131 -5.771432 -0.6981281 1.6903186 5.1147933 -2.078981 -2.6659791 3.1349785 2.0790331 2.9490147 3.4000647 0.8841516 1.5945055 0.73123837 -3.2022371 5.1473627 -0.291564 -6.700315 -2.805627 5.390563 0.13792166 -0.87016547 4.4905643 -5.2196712 4.6416526 -7.557264 0.85933316 -1.6544167 5.1013875 -4.451595 2.351703 0.72157866 0.79535997 -5.708362 -3.0149512 0.86268634 1.8795192 4.5929384 0.2897086 -2.9895036 -0.18545926 1.204782 0.4105052 -1.6844022 0.024923384 1.7892038 -4.5606637 0.29499274 -0.8564329 -3.7576313 0.8337693 6.7057414 1.2369393 -2.387469 1.8288862 -1.3463179 -0.9995479 6.756411 -2.2936811 -0.57318807 -2.569754 1.3499207 -6.0521655 -0.64805436 -0.25904772 0.07933918 0.8438475 2.6497211 -0.6838833 3.7603445 -4.326879 -2.529097 1.4172525 4.846483 4.630318 3.6051042 2.0581176 -2.7372499 -1.0727247 -2.5729094 -1.501519 -5.128911 1.9583545 2.666544 -0.79138994 4.1619024 -0.92938584 0.34388542 -0.109124 4.384531 -0.061232597 8.438152 -2.5817466 4.481444 -1.9668932 -1.2158 -5.206193 1.6953514 -0.7215381 5.9734135 3.2406049	N(2)-succinyl-L-glutamic acid is a N-acyl-L-glutamic acid and a tricarboxylic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a N-(3-carboxylatopropanoyl)-L-glutamate(3-).
132430	0.48628843 -1.1723881 -0.76006895 -1.2715089 -5.6490493 1.6965731 1.0315669 1.6059204 -2.8812752 3.8333893 3.2709394 -1.0954552 2.3877602 1.3315471 -0.37594616 -0.24081668 6.210115 -0.97922593 -6.577429 1.262046 -6.64307 -2.0534062 -0.7853562 -5.586817 -5.9180746 -0.17128263 -0.69487417 8.2863455 1.0388973 -1.5713712 -3.1648905 -0.36301297 4.24572 6.1452994 3.7654321 2.0986567 2.8934112 1.0497835 1.1230526 1.5980679 -1.9181727 -5.400271 0.924408 -4.2363997 -2.5464065 -0.5598177 4.094274 -4.2020435 -2.7983546 -0.011347005 4.0391035 0.17443463 4.8621936 2.6295686 4.105432 6.5240088 -1.44035 -1.132514 -1.1313273 -2.1750524 1.9518933 -2.1732683 2.356966 6.3968205 0.4974559 2.2332385 2.948929 -1.2224338 3.2632565 1.9746246 -0.33118135 5.94987 -4.0136695 1.4291441 -1.5829247 0.78330946 -0.60164696 1.397876 4.74665 1.0216763 -2.0025513 0.65631455 1.1229482 2.986688 0.9898684 -3.9128191 2.6976628 1.7972416 6.553264 1.1220244 0.46708786 -2.19517 1.9660316 1.2409537 -2.2938051 3.6094062 1.2548546 -0.4175976 0.90605927 2.711005 6.072814 1.7908183 -1.3949358 -2.5224113 -2.354557 0.6046471 -1.7498575 4.3237004 1.1444755 7.40775 -2.9209776 -3.0652802 -4.054985 -2.4024086 -4.5416393 1.07028 -0.8972894 -0.18082628 2.0258706 2.670537 0.42678204 -2.9084454 -2.0928972 -1.1190931 -2.1492388 -3.7843413 2.929164 3.061486 -0.3243912 4.0008106 3.672709 -6.6529374 -7.30022 4.023257 2.8889318 1.0973446 1.0411414 0.49061817 5.9054456 -2.3055308 -3.1866896 0.75459653 2.4317963 4.0838304 4.7243247 -8.699459 -3.7738268 5.257408 -4.4722447 0.61809504 -1.6621094 -3.45049 -4.0677624 3.690637 1.790269 0.201251 1.9230306 3.0074103 -0.9354165 0.38043305 0.8324548 0.91912353 -3.3287067 -2.318994 -4.25742 -2.1655748 6.303079 5.0134854 -2.8455694 0.4521069 -0.4526776 2.8871765 1.0900898 -2.386949 3.6151576 -5.68355 5.108935 -0.8193031 -2.2687738 -0.48282796 4.840334 -0.44021928 0.28787768 -1.0481466 3.4056492 1.6605605 -6.0807886 2.848991 1.4603739 0.14068612 4.4407015 4.1706223 0.67874604 -2.9414947 1.0465089 1.4839978 3.2504632 -3.5004263 1.2841212 1.6179601 -0.5328988 -2.1627383 4.9514546 1.0087495 -0.7096796 -1.7024485 -2.1751618 -2.860058 0.8515588 -0.11732419 -2.4655442 5.133873 1.8238716 -0.5055888 5.434365 0.52169245 -3.3540423 1.9978275 3.5928442 4.970196 4.8680215 -2.4432678 -1.3787332 1.0268955 -6.5566945 -0.051272586 -0.9175398 -3.7203805 2.5002995 0.72937155 3.5292149 3.6899638 2.4405847 -0.016811073 1.8138545 0.6856723 1.2808591 0.9494111 -0.88711536 0.7252312 1.8498553 -2.5931845 0.14975478 0.7757833 -1.8640324 0.7489323 2.5042963 -0.48875573 -6.1038246 -0.87996507 0.7175269 4.205425 6.513222 2.0758207 -2.0431476 -0.23621586 2.3229508 -3.2417586 1.8511796 -0.5112375 -0.9758691 2.5761993 -0.78862005 -3.2549613 -1.3106524 -1.7575223 2.410583 -0.7693867 3.530339 -1.5517433 -2.1235683 -2.2412586 2.5068552 3.9933937 6.5355773 -4.7573752 -1.9358765 3.8581553 -2.4331896 -2.9482994 -7.2159996 -2.5523763 -8.653475 0.17854287 1.5603273 -0.5169988 -4.024995 -2.7590165 1.0076276 2.1832616 4.2656603 2.465475 3.5993152 -4.442421 2.8708315 -2.6429613 2.5549138 8.369314 2.3830395 -0.4896564	(+)-halomon is halomon is a polyhalogenated monoterpene first isolated from the marine red algae Portieria hornemannii. It is an organochlorine compound and an organobromine compound.
52921613	-5.318923 11.434652 6.814415 -1.0878414 1.3359494 -33.619 4.077424 -0.8385626 20.206629 7.689109 -0.52645946 -8.507625 -15.266423 9.201802 8.2097435 -4.5672946 8.709512 -15.200836 -39.42437 18.724115 -9.483904 -26.291174 -19.166965 -8.9892435 -14.728058 3.7267787 5.3078423 10.195631 2.6040664 -11.038192 3.9936965 -3.37007 5.5800014 15.095644 27.701414 1.2092614 -8.554636 17.222507 4.9586086 0.7474293 -18.162823 7.492504 -2.7496338 2.1783905 -5.738444 0.1255641 -1.247299 11.959136 -2.1824868 35.41306 12.535815 -5.0965614 17.110998 3.1963217 26.240606 -0.00066782534 -6.1803055 16.778828 -5.824026 -4.114095 8.2076845 -12.302116 2.6196718 8.967251 -11.075112 0.61473626 8.166272 6.53253 -1.399941 -12.604544 2.0020928 8.019278 -18.20522 7.0501137 -0.13390133 -10.8306675 -28.93264 18.355164 -1.4363508 3.8539999 -16.572021 -12.900704 -9.620126 5.126109 9.621259 -4.3594937 15.41671 4.7328286 13.936451 -5.5784016 -2.445971 -0.103210606 -0.14278504 7.323397 -3.3196595 -7.6214213 15.560887 4.709451 -0.33120137 -6.2088594 16.318382 -1.0803618 -23.573744 -1.3008757 14.876103 6.305354 -2.6200492 2.3652306 3.295309 9.2168255 -12.852758 9.942508 5.7322726 -3.3768198 24.409346 -16.233406 -7.026879 9.457807 17.241344 13.776678 15.476108 5.3302464 -19.135983 -6.5119715 11.587312 -32.469967 27.70537 14.172035 -20.573526 14.534337 0.31434336 8.463811 -21.689222 28.16113 35.678272 7.0613585 8.41956 -5.6601715 27.837273 23.10133 -13.101768 -0.33190265 6.1122737 8.069999 37.599888 -14.099938 -13.079237 27.80252 -21.383926 3.399033 14.677513 6.76793 -16.870369 7.3594165 0.54724514 9.32006 30.87975 17.027855 33.902287 -7.6389666 -31.71566 1.4286919 -15.439134 -1.7517369 10.257873 -4.880066 46.684563 13.519949 -18.953758 0.3071763 13.582717 18.883976 14.5745 -3.7381244 -5.2681255 0.73402226 23.685966 22.50081 -5.7290363 -3.6050346 -17.435993 3.6631353 -16.914244 0.8654744 2.2909098 -5.7471952 4.6437707 -13.633203 5.6516395 -1.597549 12.228323 8.885211 4.6231356 10.735102 1.4809093 12.617844 3.2959917 2.2611709 3.8716714 3.8794467 0.3267588 -3.2822943 9.022277 22.471897 8.309274 -2.0081336 -3.0781898 0.83247066 -0.7444985 13.19119 3.7288594 -4.3510056 -12.3120775 -6.2739096 -8.469644 14.741733 -4.7206545 0.05124019 8.890122 -9.9470215 -3.3865294 -0.2886288 -2.442149 16.38883 -7.1824064 -15.659482 -16.341267 5.735398 6.870125 8.689177 -0.15851167 3.9744027 3.6470242 2.2703257 -3.8383865 2.7122293 17.849007 -1.3916116 -23.383945 -10.569017 -5.055606 -2.0547843 -1.007627 -4.7023864 14.158348 3.769375 2.7910702 -12.053764 -4.8034034 -3.1373944 6.089081 6.0416145 -10.316981 9.668875 10.45986 14.211117 0.46264917 -24.578867 -10.919888 5.846792 -11.355866 -11.185263 4.056766 -2.2734 3.3614154 -6.873696 12.089525 9.804643 17.173126 -4.078776 1.5455374 1.3786038 2.843309 2.1562836 25.361092 23.937216 -2.9855988 -11.4369545 12.84357 11.456389 0.15928513 -4.28676 4.3620996 0.42782068 16.76829 -15.358366 -9.389314 -6.322708 20.339428 5.844635 9.804673 -10.846699 29.775007 -2.8488154 7.5679593 -25.99586 -4.493771 -5.946265 14.439782 7.1876726	Beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc is an amino tetrasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of one galactose residue, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked beta(1->4) and beta(1->6). It has a role as an epitope. It is a galactosamine oligosaccharide, an amino tetrasaccharide, a glucosamine oligosaccharide and a beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc.
6013	5.2920117 5.1641583 -3.2529886 -0.8858622 -3.508504 -5.1750407 -5.7976265 -1.8398172 2.1260808 7.5148754 7.2323365 -5.901546 -1.2422575 11.757631 2.822591 1.3999817 10.342832 -1.8530993 -7.759773 6.3952317 -5.8946986 -7.3962197 -7.870529 0.49032837 -7.768733 1.818339 -1.1513212 13.554024 0.35948688 -4.997044 0.52163213 2.6827023 -0.37404865 4.755782 9.017973 0.17333627 -1.0631455 3.359692 -3.3748589 0.20438063 -5.437734 2.290264 10.315281 -1.5492733 0.5422408 -3.2439246 3.5418515 -3.5543287 -2.910315 4.1792407 4.795809 -4.0053563 4.131003 -1.4294891 1.965522 6.9367914 0.34979528 5.3151584 -1.8677677 0.8355381 5.492962 -5.5533357 -4.1068583 7.055705 -3.0220156 -1.7871662 1.7238646 5.036281 1.628274 -3.274118 -4.186798 1.4403981 -3.4078104 -0.8047686 5.7752786 -6.017892 -1.4707506 9.025163 4.3666463 3.9105382 -2.266491 -2.7139196 -1.0487993 7.1682973 2.1191492 -6.712789 4.6296735 -3.9930694 11.955837 -5.3656645 4.7497363 -2.4962575 -3.6851115 2.0891972 -2.8567395 5.4868617 -1.6841283 0.48934582 -3.763437 -1.4503362 -0.30134755 -10.126465 -8.343315 0.31012726 6.2684913 3.407537 -6.376405 -8.17205 -5.8284163 7.345264 -8.7747135 2.732892 5.935888 -0.10201068 6.799926 -4.8007584 -1.019807 -1.9427645 4.6984367 6.149182 2.4566383 2.846191 -3.9681556 -3.5357916 7.645453 -8.992117 8.139392 3.9344137 -4.1793685 8.725826 2.806872 2.5274105 -8.232359 0.6376194 7.446225 3.7584496 6.101118 3.644251 6.232942 7.016388 -5.6075053 1.0302584 0.84984356 4.834155 -0.8958733 -2.495041 -5.475142 4.08955 -3.092464 -0.122421056 -3.2384195 -2.7279637 -5.3498945 1.7062383 3.8566494 -2.0225515 5.1843114 2.831376 4.391566 -3.2481194 -4.270266 2.4219177 -7.4928765 -3.0589054 -10.366932 -2.523424 6.912474 0.2438129 -3.5497305 -2.8467593 -0.9339066 2.3423724 1.5002704 1.2285166 -1.97824 -3.1038175 -1.6711756 6.408129 -1.4728484 4.753029 -2.4269054 6.1332054 -7.7779098 -1.3510139 5.1856155 -0.22914116 -2.3854742 0.7994584 1.7455219 2.3150554 7.605997 5.07802 6.0469985 -6.2757626 1.3871129 1.5371875 6.611566 -0.8865824 1.0105295 2.295014 3.8327868 -0.63212466 5.2862253 5.53931 5.4128613 6.7279177 2.6874316 -1.0091832 1.0057139 5.5021396 -0.68961453 -0.11050446 -3.8534942 -4.7992253 2.985838 2.1628096 0.70650333 -4.115811 -2.0873606 1.4666687 5.769887 -6.9319754 -3.294332 0.017840683 2.477224 -6.971327 -1.1395558 -0.20409262 0.5904576 3.2287612 -0.9820069 -1.1951827 5.7940025 -1.638036 1.3813403 3.455591 2.9307199 0.802324 0.092069566 -7.6527133 -6.1586013 -2.8470278 -5.04733 2.8035624 -6.1729336 -2.0156198 0.9227829 5.2663946 -1.4468896 -4.6938605 2.0179803 1.1580476 -2.0043225 2.6126766 -0.7847633 7.2071376 5.10158 -2.5141807 2.3529468 1.3396487 -7.1250935 2.3320825 -4.5321646 0.8205399 -6.4973016 -5.3738484 0.9807697 -2.6286407 4.039739 -0.42522377 -1.5906184 -0.34317157 -4.3115983 7.010001 7.1369414 -1.7693695 -1.9931387 -1.8692465 -2.3562183 -7.5362687 -8.863118 -4.571926 0.9264975 1.9058555 -0.3450913 -7.011695 -10.76438 -1.1694121 7.9828124 3.515332 -0.022598028 -1.7472198 10.37794 1.318741 -2.6708126 -8.338408 2.4755056 -3.0744379 0.44504538 4.5862317	Testosterone is an androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5.. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, an androstanoid, a C19-steroid and a 3-oxo-Delta(4) steroid.
70678770	4.318443 10.565781 -8.057425 -3.850941 -8.128235 -12.46655 -10.677896 2.2295024 5.4781976 10.279061 7.397628 -9.959024 -1.3299633 19.454147 8.932351 -0.6901125 16.661266 -3.591111 -27.27128 15.440173 -11.809922 -24.435678 -13.365768 -5.6842637 -8.89965 2.0155113 -0.095166 20.480032 -0.7915002 -14.684078 1.6769443 -7.7000527 3.491901 18.191677 18.650846 4.9986625 -1.6682742 12.79043 -3.0076997 -0.8563927 -10.79792 5.5078163 15.314418 -10.038808 -1.3485601 -8.196056 6.4787345 -5.749496 -2.627243 15.257884 17.277887 -9.150754 15.07895 5.4810476 8.2686205 9.247691 -8.197614 3.4409256 -8.398674 -1.5451306 9.086685 -8.94339 -5.386951 20.13783 -8.095277 -0.52775574 6.366357 14.075506 -1.3618618 -1.4760742 -1.2207966 6.1345415 -15.777413 -4.3377676 2.0807526 -8.962871 -10.709925 18.544144 13.393336 16.960043 -8.022372 -6.51368 2.7565536 13.525583 5.1393847 -12.07748 6.380307 -7.4939227 22.406487 -9.405992 1.3110093 0.4837219 -1.5007828 4.0936823 -6.797936 9.3119545 1.4058415 1.9943744 -9.244261 -5.223644 7.2426915 -15.459765 -21.872038 -1.0860583 16.292244 4.700632 -2.0539744 -11.607176 -8.172278 10.615174 -10.006988 -0.17666157 -0.6178288 -3.7112567 16.892027 -8.015805 3.7807891 2.4785893 11.864962 13.168516 6.8861938 -1.7310305 -12.519146 -4.0748696 16.915026 -23.262676 24.40828 6.3078623 -7.827665 13.601662 11.991591 3.3480659 -26.586748 15.1082325 27.91369 8.538727 7.565225 1.0001905 16.997496 21.679441 -4.237533 -3.0498967 -4.550589 5.4162583 15.478017 -12.673094 -11.342502 15.504945 -14.995985 0.32093632 3.780901 -1.9027232 -24.595915 4.170877 1.8510847 -3.3834295 20.836937 8.626059 7.0885077 -11.852558 -14.141396 1.3786156 -14.637684 -3.0354404 0.8279119 -9.554377 28.221676 12.719623 -19.894762 -7.50594 0.05307144 11.044838 10.904784 -1.6977739 -2.0574615 -4.8806496 6.5598135 11.809101 -2.2531846 5.1984973 -1.9558432 4.9767766 -14.243498 -4.277968 8.002467 -7.481126 -16.276367 6.9328713 3.1061177 3.025149 15.146235 9.296285 1.7761192 -0.36767262 -1.4544238 -0.70566416 11.705898 -4.5884156 3.103731 5.3198853 5.304825 -13.200767 8.704295 17.802664 3.9849634 5.186969 5.387608 -7.6682506 6.619261 10.253032 0.1191766 7.6899037 0.69636256 -6.4869 7.566446 4.7604795 -4.222567 -2.2715049 -2.702829 -4.0492883 7.2262263 -13.552307 -7.3100023 3.691591 -10.716412 -12.001693 -3.3222535 -6.401781 4.480781 -0.16174887 7.127965 8.993257 9.962624 -6.976988 1.0123278 4.434825 7.0219793 -0.13602185 -8.249541 -10.33441 -5.373213 -10.406741 -9.635102 4.528953 -4.697563 -8.187466 7.068847 0.89416873 -11.19651 -12.022672 9.585316 8.203584 -0.5806457 6.468392 2.2373798 7.6101327 12.009284 -12.296609 2.0252855 -4.927902 -10.502311 -4.002751 -13.503419 -1.7285051 -12.067197 -6.134816 4.9991503 -0.40013093 10.500206 2.2028432 4.431377 -5.1014752 -2.2502468 13.630922 15.60834 -8.45863 1.9376487 7.3109426 -0.42912662 -5.013218 -18.565874 -7.76241 -2.5528977 12.080552 8.192443 -12.688738 -10.909235 -0.5454229 12.650707 2.6462708 3.413198 -4.817658 24.216482 -4.4211106 0.4095608 -21.448933 7.7853413 -4.606792 1.1637825 12.275457	Decatromicin B is a carbohydrate-containing antibiotic isolated from Actinomadura sp. MK73-NF4. It specifically inhibits the growth of gram-positive bacteria including multi-drug resistant strains such as Staphylococcus aureus MS9610 and menthicilin-resistant S.aureus (MRSA). It has a role as a metabolite and an antibacterial agent. It is an organochlorine compound, a gamma-lactone, an amide, a carbohydrate-containing antibiotic, a macrocycle, a monocarboxylic acid, an oxaspiro compound, an enol, a trideoxyhexose derivative and a member of pyrroles.
23831	1.8952162 4.073214 -0.2612415 -2.5552077 1.0328318 -2.363709 -4.7934966 4.156602 -2.9241276 3.4559038 4.0781355 -5.7568364 -4.594996 5.103414 -0.07158024 -3.314011 3.1885588 0.5221385 -3.4010453 3.8333113 -5.281884 1.1263359 -7.2803226 -6.4676723 0.46809557 0.7190665 1.4360561 6.1503935 -6.1451464 -1.9736223 -0.9694803 0.30439684 -1.8110393 5.0432916 1.8755882 0.89966434 0.4342934 5.3857927 -3.3345344 -2.1427598 -3.7723372 -3.8535275 4.4281583 2.5807743 -4.4557095 2.5414233 3.326228 -3.2970324 -0.5001557 2.01189 0.79291815 1.787758 2.2282107 -0.28240106 -4.174262 1.419043 -2.2057767 0.47862637 -2.6246197 -2.940458 3.4767973 -2.084871 -0.03634551 3.3368804 -2.0993183 0.7695557 -1.0381279 -1.8937975 1.1342111 1.3751647 1.4764339 -1.683381 -0.57363564 -0.4376257 -0.8999603 -2.5939803 1.2141682 8.638692 4.770578 4.803303 -2.3082604 -4.492168 -0.8627194 3.2636857 2.1731653 -3.677747 0.09888012 2.6705787 7.988639 -2.3870978 -0.64456034 -0.51192826 -2.688424 0.064736135 -3.29024 2.9749207 -1.9421052 -1.1731665 -1.8943546 4.7631702 -2.4649484 -0.81144214 -5.72499 0.5237469 -1.1213509 2.4670663 -0.98326266 -0.7824192 0.5161763 3.1396148 -5.1699195 0.45411634 -1.1250869 -1.7176738 5.9144044 -2.832271 -1.9265676 1.9547024 0.25283024 7.488008 1.5762675 1.5465842 -4.9439054 0.69669014 2.1028714 -4.1849437 6.2017574 3.3615766 1.321753 4.055394 3.7666218 -2.4326084 -5.867124 5.6987896 4.184269 -0.39312553 3.1079602 0.2812656 4.3550735 2.181164 -4.8166127 0.80360705 3.7956278 2.138857 5.5140123 -1.154137 -5.6559067 6.8816295 -2.4032483 1.5203223 3.5877209 -2.8472357 1.9947534 -1.7503722 -1.9555209 1.3397375 2.1540244 2.597624 5.730268 0.4607255 -3.4042273 -1.5738099 -8.40817 -1.2584286 -0.24728921 -3.7175322 6.697843 1.5274622 -1.904867 0.5700486 1.3718383 0.5312774 3.144799 -1.9807177 -0.92856914 1.457458 3.2704263 4.810065 -5.6296124 -2.267104 1.8900841 2.9952683 -2.92814 1.7474191 2.472271 2.106673 2.6671677 1.9150853 0.044738337 2.3578162 5.524286 2.3587503 2.8964221 2.0322785 -2.821142 0.23853382 0.36751246 0.83851457 0.56074595 1.3375684 0.90771604 -4.2625875 2.5189 2.9172592 2.69882 3.236788 1.2241559 -0.7348983 -0.21944763 4.413951 0.28831553 -0.8309629 -0.41826618 -0.40576524 3.261279 -1.9409511 0.39553112 -4.4545846 -2.8783913 0.21537852 1.2152382 -1.6915879 -3.8268502 -1.6720852 -3.3888836 -3.9843788 -1.755409 1.2781601 0.90046775 1.9281611 -1.7941732 -0.3998992 0.426346 1.0323111 0.9050941 0.80858225 2.3917394 1.5639595 -1.9585823 -1.4309866 0.7401686 -4.778382 -4.504337 -0.9468504 -1.4352211 0.05380909 3.3153577 -0.023999484 -4.0704346 1.3033204 6.3873296 2.9837015 5.0523396 0.22159296 -2.9614627 -0.39617807 2.4271045 -4.6444573 -1.7233154 -4.4469004 0.36901727 -2.352166 -0.5552225 2.7755299 0.20953116 -2.0279202 -0.11772019 -0.38270462 3.0777676 2.6032984 -1.6307822 -0.7020964 -1.2162566 3.3967671 7.670542 -0.055235118 -3.6829975 -3.5579655 -2.4705513 -2.440463 -6.058911 -1.0593951 -2.8530266 -0.72265476 6.001838 -3.7227025 2.0049264 -0.25541472 4.3571606 1.397019 2.737267 -3.1244886 7.1963377 -2.169691 0.7092641 -5.2593007 -0.47377494 -0.20254639 2.7133803 2.7377212	2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is a HEPES that is ethanesulfonic acid in which one of the methyl hydrogens is replaced by a 4-(2-hydroxyethyl)piperazin-1-yl group. A Good's buffer substance, pKa = 7.55 at 20 ℃. It is a HEPES and an organosulfonic acid. It is a conjugate acid of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is a tautomer of a 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate.
75502	1.2247913 2.9748764 0.053881228 -6.907429 1.1502645 -5.318759 -1.023723 6.5436215 -4.6059494 2.7005353 2.9355676 -8.487697 0.64001465 -3.8261468 -2.1338873 -4.719083 -0.9374842 5.003856 -8.429542 -0.026191503 -4.75866 -3.972841 -0.3164187 -13.452916 -1.709112 7.9882283 0.9470534 7.493053 -5.943901 -5.4531736 -0.24891324 -4.47176 1.2542524 6.8759446 4.932386 6.3587894 -5.2570877 14.531549 -1.6229835 8.725881 -3.577845 -7.220882 -0.120081216 -1.5688679 -10.911194 -0.084005214 -2.9507282 3.415968 -1.4084094 6.422372 6.253863 3.8270402 5.43843 7.003359 4.511951 -6.312097 1.1622345 -1.5253103 1.7044972 -3.028028 -1.260938 -10.739051 1.2021278 11.718792 4.281103 0.3456189 -0.580363 -0.43176347 3.442245 -1.9609938 0.93914425 -0.6306964 -3.9793725 5.6136656 -2.0810933 -1.4052253 -1.0252491 4.585984 1.1571494 1.6096156 -6.532313 -3.9281187 0.009787736 6.653562 2.5439389 -0.8749074 1.6352737 4.062605 10.103528 -5.395958 1.7691096 7.1667686 5.656961 0.20908532 1.0530937 -1.5974582 1.2104783 -1.4021502 3.7160578 6.8325067 4.789519 3.8343174 -5.6019917 -1.7300522 -8.698333 5.292321 0.5342499 1.6330017 3.8092015 8.398116 -3.8287435 6.538223 -7.599833 -1.6647292 0.5098605 -1.66513 0.30883723 4.0347967 4.4463005 9.911453 9.83983 4.067287 -7.7305655 -1.1839606 2.8364365 -12.453782 6.1755066 9.586813 0.82264423 4.61992 10.617284 -6.76543 -3.548805 3.019148 6.4908624 -2.3491142 4.660094 3.111065 14.846497 -1.1314878 -6.723436 1.5640109 0.8059461 5.8764 11.170186 -15.400365 -6.5272737 10.516944 -7.8323984 1.9700997 3.783599 -1.175698 -7.1362157 2.7110155 -5.1717844 4.226509 7.4169354 10.423953 14.543879 -0.26100373 -11.065893 2.2135983 -5.434529 -7.008491 6.44113 -0.01485005 7.2290573 9.460069 -4.5650725 6.864152 3.7449646 6.953791 -0.13263607 0.88717514 -2.2440507 -0.8425577 13.917958 5.146665 -12.318558 -12.171212 2.5192351 -0.35107285 -5.7211123 2.0847971 7.943169 5.393333 -3.4932935 0.51784086 4.9447546 9.377856 4.6624737 11.820435 -2.5595372 -1.21218 -2.142237 1.8701074 1.90616 7.5860925 5.8741736 0.46287167 -8.972023 -0.6777371 3.3170521 4.771838 0.43043682 -8.800026 1.8602939 0.87406653 0.7984206 1.0862621 -3.1708152 0.45644182 5.0107813 -9.797498 3.1486561 -2.5577283 -9.070568 -2.602087 9.595366 -3.3115351 -3.484232 6.4464107 -6.411537 5.8134165 -17.647701 2.0948756 -4.3606515 2.392359 -7.241016 7.666444 -0.43997616 1.6450276 -6.9873853 -4.2461753 -0.16823201 1.1958544 11.124524 1.1006744 -4.473479 1.4570359 -0.9659686 -3.4572265 1.6258326 -1.5202502 2.9433184 1.203896 3.032041 -2.6218529 -4.7784557 6.0255857 7.269332 -1.4975836 -2.8935606 2.2871287 0.6253733 -2.653169 6.9497757 -7.7288237 -6.8988943 -5.241344 1.1323406 -7.2899566 -0.1459386 -3.6387513 3.728671 -0.27287868 1.3473787 -7.7931 6.8399253 -4.1249313 -6.544949 -2.3515866 3.5177715 4.0718346 0.2331441 10.638845 -5.3800087 -4.6715207 4.5577664 -4.9667363 -6.526365 -0.74470663 -1.0621635 -4.1063757 7.562939 2.5456674 1.3874809 0.21084826 7.028455 4.9126987 9.612463 0.7172306 5.6796694 0.2727202 2.5196495 -7.515424 6.4102445 -1.2788074 6.7475576 6.096845	Icosanedioic acid is an alpha,omega-dicarboxylic acid that is the 1,18-dicarboxy derivative of octadecane. It has a role as a metabolite. It is a conjugate acid of an icosanedioic acid anion. It derives from a hydride of an icosane.
126843442	2.0483394 8.567284 0.45843655 -3.6201127 -5.5276446 -11.822632 -3.784727 -0.4649173 3.7861493 7.440521 9.909034 -7.71794 -0.79939276 10.723619 5.6669507 -4.347459 10.079058 -4.469881 -19.338755 6.910312 -1.6583114 -14.363443 -7.7237473 -3.1422029 -9.1111355 0.38571063 2.7445672 12.313575 -0.96072716 -8.686126 -0.5233943 -1.605182 0.4413685 7.847873 14.02704 3.4588294 -1.9253422 7.093876 0.90428686 1.0700948 -5.225105 3.8589685 4.0870433 -5.027156 -2.2225635 0.9813113 -0.09376929 0.57103837 -1.5583744 9.130438 9.177317 -4.1891527 4.4179707 2.5866654 6.4739633 4.708316 -3.7216806 5.6132107 -1.7872943 -2.0645633 5.4776235 -4.4783053 -2.7519956 8.535582 -6.011324 0.4300421 4.5538807 6.1693974 0.33851177 -6.881238 1.6279582 3.299258 -10.944501 1.3346022 1.0902443 -3.9831908 -10.084608 11.486167 3.2493918 5.986933 -5.2308426 -4.5147657 -2.9642658 7.7360477 2.5107052 -3.9723303 1.8817095 -2.86478 9.913695 -5.1391554 -0.010664254 -0.7594345 0.9465548 2.5326464 -2.9800847 1.2851835 5.863122 3.1087356 -4.3492084 -2.20986 5.530807 -7.6774707 -10.651855 -1.3704827 5.5072865 4.7578354 -1.2911195 -4.742673 0.79143685 5.04067 -7.2735586 4.4856825 -1.203323 -5.6503634 10.067767 -5.6761274 -4.27357 2.6326013 6.194103 8.896918 6.1751685 0.73233265 -3.6286848 -2.3300264 6.3158693 -15.812903 11.949471 5.8284903 -6.6763816 8.558592 0.7516043 1.2291427 -10.8223715 6.088394 15.061587 4.2484007 3.6494067 -0.72512925 13.778634 12.851335 -4.2597246 0.48041242 -0.68405974 3.6145563 11.603658 -11.7660055 -9.092498 8.487291 -6.9276123 -2.0538933 0.5893857 -0.06822911 -11.615519 4.1465607 2.6568484 1.0468255 7.7614007 7.3967905 11.814508 -6.8660436 -9.934969 4.9758325 -3.6382947 -3.440016 1.5599815 -0.23557837 16.870504 8.10737 -9.517509 -2.258158 3.4861748 11.590193 3.308252 0.933325 -3.3000863 -1.2419875 7.6485834 8.454582 -2.4448907 0.87884694 -4.9234285 0.55231565 -13.119452 -1.4282848 1.4229988 -2.0936608 -7.687814 0.54971 0.029520174 -0.58140844 8.066983 6.795736 3.9378715 -1.0611691 3.8380628 4.112188 9.25354 -2.2206206 2.2193837 2.807623 1.0347804 -0.3238959 3.4534738 9.514555 1.7917627 0.01937529 3.075633 -2.2458534 5.1278777 5.09908 0.87197065 2.2882752 -1.8029017 -6.06708 2.456305 1.4070681 -1.1825428 -0.53856 3.1738057 -0.32525617 1.2909273 -0.31939915 -3.962746 4.0130167 -3.8583705 -4.1285057 -2.2958214 2.1873865 3.8214908 2.4969308 2.5241838 5.109231 2.138002 -3.7293744 -0.47436598 0.16738752 3.8057723 -3.2328365 -8.854405 -9.81232 -4.0242276 0.1846133 -4.281114 -0.008805811 0.34224552 -0.45185658 -0.8789944 -0.4407383 -4.301692 -1.6202718 3.5763645 2.5378754 -4.569646 2.6754198 2.506947 4.1231594 3.0940099 -4.8028708 -0.89050066 -0.92318213 -6.0532727 -5.6374445 -3.366931 0.8999102 -2.7457209 -0.76495326 7.4815726 2.5490737 5.145953 -3.4056513 0.74881613 -1.4273926 -0.15836994 7.4137836 5.7238426 6.406625 -0.45096064 3.0921795 3.6299243 -0.48608753 -9.098589 0.6839359 -1.424463 2.1168003 4.320336 -3.7844706 -5.673648 -0.052303895 8.914246 5.5225997 4.7694316 -1.5942386 12.345209 1.9100692 -0.75046825 -10.936735 2.0288153 -1.4842376 5.1623015 5.437338	2-trans-abscisic acid D-glucosyl ester is an enoate ester that results from the condensation of the carboxylic acid group of 2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It has a role as a plant metabolite. It is an enoate ester, an O-acyl carbohydrate and a glucoside. It derives from a 2-trans-abscisic acid and a D-glucopyranose.
9548606	-0.1288395 4.451524 0.6208313 -2.1414127 -3.4749808 -6.2420006 -1.199348 2.126036 -2.7006907 2.364329 3.3671854 -3.9078362 -0.26247942 -0.22996625 -0.5496923 -1.8225458 0.05671499 0.07531372 -6.4599395 2.2008932 -4.183501 -5.03009 -1.6702309 -3.3832343 -3.0874133 1.36882 2.7834508 3.7325647 -2.1961396 -4.1085978 -1.1375197 -3.7920656 -0.68823284 2.806505 3.4962533 3.8257446 -0.4007977 2.723919 -1.0769908 5.062193 -2.373982 -0.5695275 -0.19099212 -0.069079414 -3.4484172 1.8373784 0.74761105 0.9507814 -2.8319292 2.6304812 5.039281 1.467886 2.1663172 1.9304508 3.1048872 0.80461776 1.0309211 0.64825946 -0.9135104 -1.1352321 1.0560718 -3.0984354 1.9139754 2.1133277 -2.5876179 1.7717913 3.5626113 0.9945261 0.8384767 -1.0144358 2.7154722 3.645442 -3.5737958 0.20647639 -2.396378 -0.65437084 -3.343265 0.26854014 0.44717774 2.7321146 -4.116843 -4.099988 -0.22946747 1.6955925 2.2107053 -3.6278713 0.08014833 2.128627 2.363838 0.5384156 -0.2437154 -0.4400211 0.019697934 2.261383 -0.72067016 2.580336 1.0397063 -1.048098 -2.8280554 -0.781209 2.8010736 -0.5188405 -2.9887717 -3.8397179 -0.8898109 -2.2767148 -2.9760153 1.3148495 0.636742 1.4245975 -2.173481 -2.2770255 -3.596495 0.24166285 2.001942 -0.26963392 -0.4999582 2.2896132 2.0461128 2.588335 1.9981413 0.19137168 -2.6502237 -1.0809586 0.38587528 -2.5410829 4.612725 5.340759 -1.8399099 0.53952694 3.4099371 1.0671314 -3.4845243 1.6462091 3.1418312 -1.3609365 -0.26587757 -0.9631032 6.5350013 0.1962215 -0.35215986 -0.83813465 -0.46845418 4.1863003 5.185526 -5.227532 -0.1342431 2.5573838 0.07758495 -0.16064303 0.5887382 -0.118022405 -4.696308 -0.4532156 1.5074186 1.1539261 4.144137 2.1511362 3.7429721 -0.6972878 -4.886682 2.4950726 0.14568926 -3.1621969 1.6000019 -2.3752263 4.7065034 1.2555821 -1.8799416 1.2639828 -0.70047224 4.738934 1.515008 -0.84548044 -0.9792009 0.5087226 5.188466 4.330997 -1.2348351 -5.639996 0.9836179 -1.1126531 -4.740948 1.0757089 1.3010757 -0.24032685 -2.6463034 0.54125726 2.9098067 1.8345153 3.7069387 4.924151 1.9725863 -1.2044749 -1.1976993 1.909634 2.5759254 1.2349869 0.21109876 -1.3010405 -2.9837213 -0.22911936 1.7707059 2.325315 1.8088298 -0.36583483 0.9256444 0.59791243 3.7440388 1.7321968 2.1731808 -0.06117724 1.1798774 0.032871485 1.1197187 -0.30745578 -1.8737947 -1.4659551 2.8165848 -1.0641326 -0.3889864 2.7104516 -1.5237758 2.198243 -4.3743258 0.90796643 -1.392159 1.5164043 -3.2312062 2.8370075 0.46314257 1.9643605 -1.8835752 -0.7024737 2.870539 -2.1815126 1.9592196 -1.6628753 -2.7494965 -2.0771773 0.54462886 -0.50611156 0.22328436 -1.8668474 3.6881993 -0.5707439 -2.2421272 0.5145059 -2.0853634 1.5391276 3.804983 2.029573 -0.17142773 3.3516703 -0.74001914 -1.0578591 2.9127154 -1.4828423 0.0810262 0.32680136 1.657954 -3.9285598 0.017032105 -2.059479 -0.7279101 1.7392315 2.296283 0.5730876 3.3516192 -2.4164271 0.055375785 0.31659707 -0.50444615 1.8101717 3.4117022 2.4824166 0.15666337 -1.6171889 -0.11428562 -0.121696755 -2.6398323 1.713393 -0.15943383 0.7114856 3.874126 -0.15954944 -0.48525727 0.65781736 2.4132822 1.064636 4.2391686 -0.32964045 3.2309272 -3.7511961 -0.8990277 -2.8073254 -1.6092778 0.12995091 3.326248 1.2155228	5-dehydro-4-deoxy-D-glucuronate is the anion resulting from the removal of a proton from the carboxylic acid group of 5-dehydro-4-deoxy-D-glucuronic acid. It is a conjugate base of a 5-dehydro-4-deoxy-D-glucuronic acid.
70679128	0.3619556 5.001246 -2.2956593 -0.56807727 -0.2440563 -5.7396545 -3.5594182 0.6039639 -3.155097 1.7032843 1.3646226 -1.2580693 1.6740835 2.8700452 1.7560666 -1.6951363 1.2047801 3.1680756 -3.0184512 4.3753896 -3.1155906 -1.4376433 -0.5685663 -3.6143522 -1.4998758 0.18101361 -1.1999066 1.9359102 -1.4907007 -2.7658353 -2.5266092 0.16498435 2.1696858 3.043367 2.4883025 1.9265121 0.1126571 0.90185493 -0.41804242 1.6135993 -1.048608 1.5283589 1.8738275 -0.4346129 -0.55576396 -0.6256413 4.7359095 -1.7754878 -1.1134669 -0.3490435 3.5965693 -0.11902811 3.083617 2.3926156 -1.299961 -0.3194665 -0.74541855 -3.1657023 -3.7664287 -0.041963074 -0.9002591 0.42862546 -1.0589566 1.709933 -3.2873242 1.577724 -1.9429392 1.6954209 -2.023671 -0.05210454 -0.3733902 5.3783455 -3.5843215 -3.9648113 -1.4459798 -3.0127473 -5.5222383 2.7682416 4.401607 6.145827 2.029455 -2.713646 1.0138519 2.958834 -1.1633245 0.3726703 2.5293365 -0.5588645 3.7547827 -1.6793752 -2.3380227 -3.0590546 -3.10803 1.8521745 -2.0138032 2.3443549 -0.9442369 -1.038606 -4.79984 -1.1732368 0.030028116 -6.3619266 -4.102306 -2.921916 5.32269 -0.8343505 0.17591599 -4.4863033 -1.0392163 3.0144374 -0.018519029 -4.0297832 -3.8936896 -1.9707242 6.60319 -4.291689 4.4180136 0.29533526 1.4575468 5.00199 2.8377612 -3.0488505 -4.759738 -0.25974944 7.3543243 -6.2415504 6.1845818 3.5148826 1.024016 2.4690917 4.3383384 -0.8781262 -6.981139 1.9695232 7.9297156 2.2463958 0.12409511 -5.2437844 1.656036 5.746105 -3.1002924 -0.22541006 0.39429256 4.5029116 7.5085635 -2.9562883 -1.5814196 2.7132607 -4.8581057 3.000081 4.9222035 -1.1535276 -8.072564 -0.15741815 -0.83863145 -2.6423352 4.5855412 -0.88684446 1.1997738 -7.8677144 -0.87064326 1.0599681 -4.38101 -1.6881831 2.2358592 -4.9814053 7.591502 2.810831 -0.73239714 -2.1390333 -3.120193 -1.2663794 4.734184 -0.9225242 3.025595 -3.0441895 1.5551339 2.1215873 -1.956266 0.014953345 6.413479 -1.0046321 -3.665727 -2.074889 3.4952116 -2.747304 -5.0741024 3.1632228 -1.2730496 -0.96785545 9.511757 0.29374292 0.7350936 -1.3885288 -5.09427 -0.41746277 4.6132574 -0.30815244 -1.5623655 -2.0380182 2.2697048 -7.7093554 2.8540554 2.369383 -0.83630407 2.0273902 1.9315674 -1.0785197 3.5520222 3.2771158 0.48832232 6.560737 2.3913593 1.4334656 7.395615 2.3477962 -2.3727229 -0.058874033 -2.5334656 -1.6103127 3.3966384 -7.0106397 -2.456704 -3.123709 -6.622416 -1.6160362 3.5323434 -3.0454657 0.7943219 -2.702532 0.04317902 4.814155 2.7554088 -1.6157529 0.040857434 0.5456837 -0.6609355 0.2346645 1.6320288 -0.3731766 2.8321774 -5.7838755 -4.479433 -0.08984488 -1.0548481 -3.8073256 2.631581 1.8460383 -2.4561796 1.9205519 3.8907065 4.720043 -0.014149651 0.03269525 -3.1490016 1.9865407 4.957131 -5.820961 2.2126946 -5.3834753 -1.6181775 -2.2434382 -5.951858 2.004647 -5.7099714 -1.4973705 -0.082250476 1.918528 3.1109624 2.8957925 0.10146212 1.3923693 2.1537123 7.996489 7.016735 -3.9652526 4.36311 2.1483104 -3.2968564 -2.790399 -3.1246939 -5.9519887 -3.314419 4.0585356 1.8709842 -4.8449774 2.1205165 0.5142203 3.7617307 -1.5649301 4.345433 -0.7097541 4.933239 -1.5061828 0.7242632 -4.3853416 0.518148 0.4934181 3.047955 1.8489587	(S)-dihydrocamalexate is a monocarboxylic acid anion that is the conjugate base of (S)-dihydrocamalexic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-dihydrocamalexic acid. It is an enantiomer of a (R)-dihydrocamalexate.
50900598	2.1480434 3.359588 -2.6868684 -2.6255054 -3.495922 -2.8926103 -4.0126147 0.08695632 -0.361111 2.7742062 6.5030565 -7.1541653 -0.2007742 10.2967 3.0444665 0.59760654 6.7619014 -0.027966827 -7.6641273 3.8512108 -4.144822 -5.8705554 -3.505585 -3.0827758 -3.074049 1.1622849 0.036852658 10.871533 -1.2890174 -3.7633078 2.0269907 0.19951524 0.43477452 5.3820553 6.374584 1.5458506 -0.44511867 1.3535892 -3.189549 -1.3849188 -2.969646 1.4127413 5.3762083 -5.2101464 0.6879537 -2.6698878 5.115805 -3.0374975 0.59023756 4.7166867 5.38823 -2.7923207 2.2539985 1.4238721 -0.9419954 4.879029 -1.5834124 1.4432606 -1.9508953 -0.24495703 -0.09317236 -3.031751 -2.7357187 6.3341813 -2.4593499 -1.8791769 2.2459393 5.40763 -1.1630285 -0.013532452 -0.9497352 3.2199962 -3.2799358 -2.010556 1.3278472 -4.2164125 -4.090004 8.433712 6.6425824 6.936625 -1.0609019 -1.293044 -1.053329 4.7800813 1.8342501 -4.3674474 0.6321869 -4.9932218 10.360538 -4.5658336 0.34693205 -4.0475674 -2.843792 1.1113659 -0.40086204 4.9931784 -0.22098082 2.644977 -4.623015 -0.37232965 0.5859186 -9.460716 -6.121676 0.0872258 4.9376836 2.2078164 -4.8886924 -5.319183 -2.4207575 3.396485 -4.8731875 -1.5251681 0.32325578 -1.4965084 6.0856633 -5.131289 1.1948278 -0.46903643 3.3713527 7.3253174 2.4610772 1.2778071 -2.9196477 -0.87685066 7.2993884 -8.018208 7.9353147 3.707471 -2.490843 3.6194057 3.2345273 0.5959364 -9.245872 0.38587704 8.369308 4.290311 0.878412 1.1610429 4.9345546 7.4636135 -5.2112193 -0.8530305 -1.5967215 3.3167272 2.6334224 -5.872971 -5.0796356 1.6088457 -4.174493 1.0027163 0.28127733 -2.6474748 -9.987214 2.5644941 1.55784 -2.457713 3.8782308 1.5639591 0.76743543 -6.1320148 -2.070436 1.6691582 -4.4216475 -3.470138 -3.2474988 -1.4710003 6.9073663 3.2590744 -2.661396 -4.1896915 -2.2502823 3.1905801 2.137508 -0.43723738 -1.8930902 -3.410669 -0.21726242 4.7436843 -3.6836545 1.9620153 1.8947195 0.9474033 -6.753317 -1.2206342 3.7225184 -1.6286737 -4.291234 3.1718779 -0.45945993 2.6885219 4.3654814 3.079758 2.6036148 -3.3356655 -1.3777568 -1.4035717 3.9126215 -1.9860501 0.82974136 1.758783 4.540424 -2.7423449 3.3408349 4.329549 0.8350669 3.1323013 1.0586069 -1.7580006 2.6397986 2.6496906 -0.07686612 2.640281 -2.0986056 -1.7025187 2.8837 1.455473 0.8085617 -0.032102324 -1.1773983 0.27770334 3.8267486 -6.562877 -3.976853 -1.9081739 -2.7929945 -3.151168 1.8873936 -1.6767933 0.23784012 0.18822074 1.7602619 4.6836553 3.2961676 -3.068421 0.48268932 1.2992691 0.05031765 0.56400883 0.81447124 -5.175839 -3.243054 -3.4890988 -4.1318846 1.7232441 -2.478727 -1.3220165 1.8191073 3.137203 -2.1659858 -2.4249117 2.4148707 4.309914 1.2129962 0.7715225 -1.8660661 2.0065703 4.0756097 -3.7590842 1.9492525 -1.5404524 -3.5445294 -0.5539223 -5.485435 2.3667176 -6.6085134 -0.89578617 1.3233246 -0.39503783 3.119968 1.9021175 2.1139963 -3.598413 -2.2416692 9.326787 7.239113 -3.9287941 2.1798499 3.353834 -0.86668557 -4.443385 -10.080353 -4.963574 -2.9875598 4.509481 3.3612342 -4.870152 -4.4128313 -0.7132731 7.970793 2.9043658 1.2122136 0.98177063 8.363488 -1.038582 -1.9277349 -7.54191 1.5390356 -2.7720387 0.10116662 4.4795756	(-)-(5R,10S)-12-hydroxy-7-oxo-20-norabieta-8,11,13-triene is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of phenols and a tricyclic diterpenoid.
23615358	1.9485972 8.293627 2.928029 -3.0976272 -2.5029767 -9.088618 -2.5141475 3.2884028 -0.065794826 2.7348123 6.1767664 -5.325668 -1.9465171 1.3138121 -0.49003556 -1.5541505 -0.5389405 -0.32437092 -9.284184 3.5791037 -6.722314 -6.7446394 -4.100796 -4.360389 -5.1951847 2.6411753 1.4698359 4.1216598 -3.1625137 -5.6822915 -0.9309313 -3.5121903 -1.1405798 3.6330464 5.5185714 4.8524218 -0.9488085 4.985495 -3.0983095 3.1406183 -4.8201065 -0.5186338 -1.4705932 -3.0344858 -3.4733093 3.0791683 1.8647776 1.5450969 -2.8996816 2.318152 7.0656605 0.28864655 2.9219716 2.2292924 5.051254 -0.7821904 1.4716245 1.1870768 -3.2764697 -2.7521815 0.7795331 -5.143018 3.5084357 4.733892 -0.26274166 0.68766713 3.7769785 -0.05925539 0.3536393 0.5320405 1.4269333 5.0197234 -4.1757293 0.9062854 -2.6087866 -0.28994697 -4.8576846 1.5148271 0.80740726 2.553445 -2.837441 -4.76708 -0.6558612 0.3769409 1.1103283 -3.6374784 5.575239 4.3881726 6.266188 0.30946058 -0.73467636 -2.252934 0.9585721 0.36728844 -0.58108675 4.4138594 3.858707 0.016031336 -0.58071715 0.98267233 5.071754 1.8100121 -4.472775 -4.252727 -1.8566842 -4.0150948 -3.1078267 2.4108803 1.496019 3.0111802 -2.9087408 -4.350631 -2.7492402 0.11005582 5.463138 -0.09885812 -2.9237034 0.19257727 3.371626 2.8499136 4.39959 1.3833255 -8.93768 0.20059994 1.6366706 -4.116561 5.8568115 7.9274364 -1.08332 3.0825036 3.5137599 2.4163482 -5.307258 3.6459625 6.7905383 -0.48689848 2.0899694 -0.41795543 9.2745695 0.732339 -1.7210277 -0.9567452 -0.8853882 4.304424 7.580537 -8.11495 -0.04644978 5.61176 -1.7713757 1.3006798 2.4498029 1.5588925 -7.3556805 -0.85285157 2.0810258 2.7723582 5.7231073 5.8129363 5.595582 -1.2496526 -4.662522 1.7690014 -3.2124636 -3.756832 1.7835901 -1.9303908 7.442025 -0.09293869 -4.527101 2.3799512 1.4288495 6.054853 2.9001122 -2.949446 -3.1634219 -0.5344594 8.836312 6.613716 0.4936831 -5.8040395 -2.0600212 -0.15161471 -5.439701 1.0194411 1.3259577 -0.4741528 1.2342933 -0.019760668 3.5266273 2.2476208 2.088894 6.7488465 1.5469543 -1.1712611 -1.0099888 1.7573961 3.599514 1.1606908 -2.8721035 -1.4575464 -3.8240511 0.5303582 4.2252154 3.8452306 4.0560637 0.6648475 -0.3991645 1.6136277 4.0216217 3.334436 3.1013563 -1.7875913 -1.0346267 0.44656774 -1.4859688 1.460359 -2.0288997 1.68419 6.8057456 -0.7755603 -2.2924013 0.26476142 -0.93445516 3.4351983 -5.6599107 -2.354358 -1.7165841 2.0480397 -3.639528 2.4370556 0.19766994 3.632374 -1.9358578 0.24184358 2.5921915 -3.7546341 3.6055598 -2.068304 -2.8570566 -2.6965702 0.91650546 0.06977298 0.8521614 -2.6002047 7.115276 0.37760633 -2.7526743 0.28018546 0.1696465 1.9004949 4.2038746 1.1917228 0.41506103 2.3314545 0.3439498 -0.6462762 1.1207621 -3.8134444 -0.86770713 1.7926623 2.030226 -3.1104574 0.9628274 -1.7263592 2.2064595 0.038641617 1.6315552 -0.35060024 3.852632 -5.051785 1.4066522 1.3110936 -0.790936 -2.0011754 7.9926987 6.902496 -0.37719896 -6.6241813 0.6108403 1.7623824 1.3719199 -0.9712181 -2.0718422 0.45447546 6.5693545 -2.548125 -1.3117322 -0.09419053 3.9140325 1.643603 4.9579344 -0.12785001 5.6238546 -5.6541524 0.058070064 -4.9076066 -3.5794508 2.2530255 4.4491243 3.900055	Keto-D-tagatose 6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-D-tagatose 6-phosphate; major species at pH 7.3. It is a conjugate base of a keto-D-tagatose 6-phosphate. It is an enantiomer of a keto-L-tagatose 6-phosphate(2-).
42631473	-1.3694019 0.95402986 -2.3968544 -0.9284096 -0.7602108 -4.680976 -4.918312 2.332431 2.1351933 0.22886628 5.4852924 -6.796103 -0.8962151 10.210787 4.932955 -1.3507509 5.404479 0.052208066 -9.844416 3.5382428 -1.619807 -5.6931257 -1.9276572 -2.1017935 0.5285846 -0.9557414 -2.1547477 6.86062 -1.0257763 -2.3577912 1.8537459 -2.3925498 4.1901283 3.0036685 1.9994144 3.1117616 0.3938999 2.4801679 1.0931569 -2.6338735 -1.3029566 0.9157849 -0.912248 -5.034796 3.1908975 -2.3886375 6.3702636 -4.314385 1.9286515 5.0324903 4.873868 -1.9065422 3.574304 4.1395807 -0.13905433 2.2302926 -5.610628 -2.8579745 -2.9260883 -0.7197541 0.029742584 -3.66809 -2.4742923 2.119995 -0.6238094 -0.9791261 2.4059706 3.5478892 0.052964617 2.2540648 2.473044 -3.3154767 -0.14855814 -0.3700313 -1.3545811 -2.5187194 -5.9234247 9.403133 6.7613473 4.343894 -0.22763947 -3.1184983 1.6465417 1.4831879 0.76275426 -1.246639 0.11563463 -3.1599085 7.8576956 -3.725051 -1.766477 -3.5104244 -0.95815635 -1.7108479 -0.69901 1.0923575 0.88547546 1.6182916 -2.0062928 -0.21502277 -0.56092787 -7.481232 -6.163629 -2.2231662 4.527196 2.04845 0.47964025 -2.810743 2.8307936 -1.2239082 -3.335482 0.98481476 -1.1821818 0.05284083 6.3224845 -2.8611734 -1.3877751 -1.6093078 3.8304555 5.7701387 3.5105395 0.8036914 -2.4195237 -2.0491076 5.396204 -6.348726 4.9103065 4.175664 -3.9886806 2.327612 1.0291125 2.038339 -5.8000703 1.5057976 8.704175 4.597902 0.31163588 -2.3676012 2.6371899 7.488776 -1.5868822 -2.9792793 -1.3109319 4.850154 5.842238 -3.170143 -0.046945147 0.26653773 -5.700223 -2.400942 3.6850772 -1.4199702 -10.60221 1.6937469 -2.2235086 0.78329104 4.5163965 0.05130998 -0.24453104 -5.352416 -2.8290353 1.0299603 -1.0800619 -3.2043974 7.151095 -2.60668 7.101263 4.0829353 -1.7159281 -4.083344 0.10653615 3.1452925 4.5038505 -1.7921759 -0.805987 0.5240864 3.0113251 2.2708025 -1.6804204 3.516798 1.2526608 -0.9927638 -6.9299192 -2.4864192 1.8300534 -1.1469703 -3.7784495 2.8383832 1.412147 1.5702821 3.5445273 -1.4054482 -0.23983604 1.7382622 -4.062429 -1.4561633 2.6215026 -2.1615057 -1.1010737 -0.8404028 0.86442786 -4.4842024 0.59710985 3.5217915 -0.6436754 -0.25628275 -0.25743526 -2.423561 2.4425797 1.644883 -1.0316253 3.0174296 0.55140644 -1.3115301 2.4270585 2.0971878 0.9084974 3.032336 -3.4535527 -1.7342631 1.8935931 -5.982122 -4.6704435 -2.5356624 -2.4954321 -2.5012004 5.537596 -3.1701164 2.5836396 -4.208043 3.5593574 5.0882015 3.632868 -0.7333175 -1.7378908 -0.0841371 -1.8738567 2.0612497 -1.4087659 -2.5418925 0.40936077 -6.9149966 -6.589026 0.26926753 1.9853101 -1.7960441 3.9964473 0.9137447 -4.0914884 -0.42233056 1.6167585 4.946813 4.293492 0.8302414 -3.4274695 -0.573849 2.8656785 -3.8787124 0.3829176 -6.236706 -0.04617785 -4.331202 -2.269947 3.9130242 -6.370279 0.45484143 -2.3933692 0.81922996 0.68639636 4.7076244 3.2580442 -3.3850145 0.58965325 7.1297016 6.7295246 -2.6814375 3.199588 4.26163 -0.047972858 -1.300135 -8.803588 -3.1173825 -4.2518444 6.0878673 4.2752686 -3.9884481 0.51719356 -0.4342435 6.042857 1.157915 0.5011408 0.50096244 5.589758 -2.0376585 2.1025717 -4.1945143 0.5229185 -2.0490339 0.9042541 3.2441628	Pisonin E is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methyl group at position 2 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, an organic heterotricyclic compound and a member of phenols.
16219477	-0.77378815 2.0847008 -0.36241785 -2.1744223 -0.30924332 -4.760963 -1.7500709 2.1545715 -1.841408 1.3638296 3.1488256 -2.3641798 0.7429438 2.0875628 1.9368142 -1.3491366 0.5215437 0.59419376 -3.8591056 1.9496622 -2.777268 -2.6757529 -0.16270526 -3.8251338 1.1667649 -0.4571311 -0.27004752 2.8159063 -1.1250062 -2.669273 -1.4094604 -2.542718 1.6061949 1.6263057 0.11610927 2.339633 1.4082861 0.80355144 0.20904705 1.9407144 -2.0918198 1.3089228 1.1925427 -1.7331235 -0.38881895 -0.3138951 3.594657 -1.3813077 -1.8111175 1.6528419 4.844136 0.5182627 1.6587064 2.2684662 -0.05989693 -0.10152306 -2.0699043 -3.0906622 -1.9882429 0.7537245 -0.14536625 -0.47017547 -0.74737716 -0.90948063 -0.95154274 1.2891984 0.279123 -0.32156202 -1.0981817 1.2251036 1.2744374 1.1216768 -1.2637693 0.13693249 -2.4376936 -1.7356639 -3.012125 1.3468878 2.2690206 2.4462223 0.69148 -3.28012 -0.30688423 -0.87438667 -0.65132153 -1.447503 -0.18466225 0.32590473 2.111402 0.24699394 -0.64465237 -2.9630888 -0.985541 1.3357276 -0.0622077 0.8151957 1.1952075 -0.39660594 -4.0642977 -0.9699771 -0.26339832 -2.5861168 -3.0398993 -1.7412151 1.5204839 -0.1409275 -0.9825249 -2.4571984 0.6841074 0.41035727 -1.4707938 -2.0060258 -1.5560013 -0.95618325 3.7142293 -1.3517473 2.9156892 -0.685601 0.5340151 2.2288954 1.3268539 -1.7846427 -2.2850235 -1.5227634 3.177787 -2.1873615 2.1503334 3.4438548 0.23903231 0.3930962 2.044704 1.3154199 -3.93007 0.17117211 2.6116352 2.097634 -0.55028975 -2.396476 1.9068987 1.6843277 -0.60582376 -0.60003436 -0.21202959 1.9928199 5.196851 -2.7846541 -0.25332394 1.0965458 -1.6435043 0.68762016 3.6548476 -2.1331677 -5.5262713 0.11360596 -0.29603326 0.18037616 2.6144345 -0.9136838 -0.16784339 -2.7940888 -1.0583969 -0.2903566 -0.6681208 -1.385517 2.6144795 -2.9112906 5.581648 1.7023889 -2.630603 -1.5515612 0.2567792 -0.58589894 2.8892446 0.10742732 1.690948 -1.3714621 2.0574832 0.72260904 -1.3515317 -0.15478376 4.0974116 -0.31583512 -3.7437065 -0.39879644 0.5837393 -0.8177413 -3.900867 1.160609 -0.5394815 0.9984431 4.345349 -0.19976091 -0.021316497 -0.016404897 -4.2831817 -0.48478153 3.0344162 -0.10511115 -0.8110581 -1.3901643 -1.1771216 -4.81028 0.9090917 2.925667 -0.028629731 -0.15075527 1.5915759 -0.55178577 3.7669346 2.33832 -1.0663604 2.759456 0.6310899 0.36196882 3.01955 0.28196353 -2.3071942 0.5625119 0.3987075 -1.3888121 1.6412538 -3.5701501 -3.7832248 -0.6462529 -3.7087047 -0.14339487 2.8113558 -0.6087893 -0.33190468 -1.5147591 1.1771002 4.51894 -0.000917878 -0.5952922 -0.9752884 -0.25505936 -1.1475503 -0.31634578 0.4757509 -0.8666173 1.1046554 -1.8153024 -2.1278782 0.10108154 0.19885296 -2.0331817 1.9870222 1.3023994 -2.1729243 1.2534693 1.8608507 3.577944 0.89368033 0.49060857 -2.3105214 0.101623334 1.5048597 -1.9156325 0.6374478 -2.7650342 -0.2042516 -1.3011979 -1.9321375 1.177712 -3.473314 -0.7051758 -1.0808758 1.222522 1.2494963 1.6131392 1.3770527 -0.060607105 1.6720716 5.647109 4.3526483 -1.8878785 2.8817925 2.346155 -0.5569598 0.34749064 -2.8170276 -3.4458842 -2.141992 2.206649 2.203131 -1.8229269 2.0581515 -0.5190726 1.8371099 0.06944732 3.1564744 0.93376017 3.2070255 -1.5721337 0.2759122 -2.5316172 0.712564 -0.69577354 2.454339 1.8953878	Sodium 4-hydroxybenzoate is an organic sodium salt resulting from the replacement of the proton from the carboxy group of 4-hydroxybenzoic acid by a sodium ion. It has a role as an algal metabolite and a plant metabolite. It contains a 4-hydroxybenzoate.
5460790	-0.75605893 1.498855 1.2555748 -2.2556057 -0.91019607 -3.5894952 -0.00963223 0.87515664 -0.74489564 0.833768 2.532496 -2.7634742 -0.8853078 -0.9295133 -0.89850116 -0.3013529 -1.2554688 -0.05474332 -3.0961425 1.3744214 -2.7333133 -2.386625 -1.9792658 -2.4670844 -0.16290137 0.86468995 0.7469272 0.2880429 -0.20387937 -1.748627 0.31965435 -2.3338666 -0.11041324 1.8869796 1.8431375 1.7695307 -0.76552314 1.878082 1.0676503 1.8374193 -1.4589087 -1.7087111 -0.6846477 -0.4330647 -1.7199132 1.0750197 0.32447746 1.5766665 -1.3555343 3.044334 2.3991501 0.33181077 0.9543407 0.86870104 1.1283368 -0.18696015 0.82508266 0.6423833 -0.5961084 -0.6333364 0.100228176 -1.6256489 1.7031834 2.1716576 -2.1786084 1.2404766 1.4551877 0.029054508 0.3692479 0.41623518 0.15160796 1.587211 -0.8611306 -0.5402242 -1.3689679 -0.5158354 -1.6782633 0.8266323 -0.27050984 2.0222034 -1.8212 -1.4685308 -0.1423146 1.6070664 1.4274877 -1.7616608 0.9547107 2.0731864 1.2768846 1.3481804 0.044626243 0.006068319 -0.5367064 0.7711872 -0.99785745 1.1570075 0.004821107 0.3257153 -1.4715635 -0.5396237 1.0070102 0.4411718 -1.8530759 -1.535001 -0.2519222 -0.8035029 -0.9270768 0.87373 -0.2765582 0.34048027 -0.763952 -1.5520767 -0.88293505 -0.22699434 1.5351408 -1.0419383 -0.16137563 1.2397928 1.5907974 1.3234291 1.1994588 0.73402935 -2.7474442 -0.9395475 0.0021134242 -1.3816171 2.5015202 2.9970715 -0.775944 -0.33184224 1.5971917 1.0516397 -2.1173205 1.267921 2.1145046 0.5687451 0.18220095 -0.31169683 4.8419905 -0.14782324 -1.3303249 0.022931539 1.507995 2.5407097 3.9955947 -2.8323574 -0.60347706 2.5487025 -1.2713282 1.2560799 0.58159363 0.7258375 -3.0949469 0.07663053 0.92054343 0.7411764 3.0606792 1.7306483 2.1970463 -0.116632216 -2.3145387 0.3665948 -0.43866557 -1.629236 0.40806127 -2.2973902 3.9432042 0.53454727 -2.0954418 1.7491369 0.41402507 1.797916 1.1811165 -1.282874 -0.19318134 -0.30945253 4.3560777 2.246125 -1.8724148 -3.046643 1.1951481 -0.59467727 -2.4887974 0.77752477 1.4505788 0.19287053 -0.68782395 -0.095131665 1.450144 1.229349 2.5532262 3.1574523 0.2783974 -1.0971605 -1.7891612 1.0693109 0.5017408 0.91235054 1.1057067 0.11789206 -1.8074889 0.40574953 0.59951204 1.6599855 -0.018378306 -0.41726363 0.8095371 -0.14159083 0.77753353 1.8053112 0.33796436 0.16045468 -0.5856151 -0.3449114 0.7425785 0.39636827 -1.9756298 -0.22056484 2.4099898 -0.59475946 -0.16308944 1.9021769 -0.74607587 1.8931206 -2.8929589 -0.47487128 -1.74294 1.0723271 -1.6775032 2.052176 -0.093666494 1.8255694 -1.6375949 -0.40033138 1.1385615 -0.55558103 1.2147434 0.4576565 -1.3139658 0.12323923 0.62232697 0.046041206 -0.36857927 -0.39877614 1.1562216 -1.5211022 -1.6099246 0.26885232 -2.3164215 1.2588207 2.2680726 1.1226087 -0.3696839 1.2413526 0.16574755 -0.76408166 1.291805 -3.3121955 1.0004056 0.49948007 -0.27494395 -1.744793 0.96312165 -0.38486198 0.6045712 0.34506842 2.5059824 0.02646996 2.8673666 -1.0131989 -0.69491106 0.7017456 0.21635087 1.0728903 3.0383773 0.9683404 -0.44620913 -0.7742168 -1.0738666 -0.97365105 -1.254416 0.004141152 -0.55510145 -0.31200323 2.7275658 -0.9601945 -0.42589372 0.7198938 2.149975 0.3788435 3.3115895 -0.840461 2.0198715 -1.9378352 -0.30880794 -2.6740565 -0.74972194 -0.6703417 2.6433322 1.3151659	L-serinium is a serinium that is the conjugate acid of L-serine, obtained by protonation of the amino group. It is a conjugate acid of a L-serine. It is an enantiomer of a D-serinium.
46931139	7.642001 44.57441 12.015875 -26.07775 -5.0775166 -65.18507 -1.4220303 18.919048 9.829944 20.421658 19.452724 -35.545334 -18.448854 2.1476576 0.4816668 -8.907051 15.275144 0.090695545 -82.24449 38.582962 -35.63409 -60.726124 -32.548218 -47.64711 -27.196386 25.723425 16.05778 43.47209 -14.440398 -32.405064 12.418758 -28.186375 -4.738475 42.02749 56.771286 20.20856 -21.33424 66.121956 -10.61442 18.749094 -39.027355 2.2437985 5.421015 -9.790968 -41.788334 -5.042771 -9.896082 25.127853 -16.206295 61.357708 43.54782 3.4141777 33.99676 21.812195 39.082417 -9.613002 2.8424516 30.09601 -9.756676 -17.900053 16.29912 -52.757496 16.336952 69.468285 -2.7588181 -1.8077025 20.317293 1.765295 14.871912 -15.507412 -2.651771 8.693058 -47.28005 25.4177 -3.825272 -4.2654433 -38.6006 46.228798 6.3751655 21.719261 -47.310402 -27.486553 -6.502729 26.473188 21.891066 -21.52303 32.462418 18.86157 61.170135 -17.325315 5.7340393 11.770815 8.06983 9.658866 -3.8895383 6.3670783 27.619219 -4.3100224 5.407104 4.4919167 42.75093 7.7523217 -50.11209 -15.195307 -3.2622042 18.167513 -8.611965 8.199923 7.6452703 46.11152 -34.38477 17.568228 -16.609255 -4.5603356 45.187214 -23.055124 -17.63625 25.822342 42.956863 38.737637 42.28808 20.588993 -58.680965 -13.002264 29.481846 -73.33768 55.439262 60.0544 -27.289347 36.05507 33.17011 2.2996078 -56.456505 52.53159 77.39293 -7.103987 19.80715 3.3913548 86.610115 28.567638 -32.286884 -1.2155808 3.6107223 30.156767 80.99032 -72.50561 -27.937784 67.96596 -42.370716 11.257999 20.288591 16.294966 -51.46832 14.921191 -4.841154 29.133558 69.3702 61.344875 80.76113 -15.361557 -67.00286 -0.21615201 -42.202072 -20.892387 23.350935 -11.508927 90.08914 33.26859 -45.464893 18.550255 28.394468 49.39334 23.973497 -7.7799277 -18.779188 4.3643417 84.30792 54.322983 -40.64876 -39.114662 -16.859077 -1.4697236 -44.346718 13.801323 31.049255 13.3605585 -3.5612767 -8.289374 32.833214 23.946117 32.3159 53.367207 4.072012 7.4573407 2.9477136 23.563885 24.796715 20.743061 17.875746 4.8629274 -22.690006 -1.9437499 28.862358 43.40236 24.939377 -19.882757 8.768573 -5.0176735 8.697113 29.597197 8.075038 -7.2553573 -6.7837415 -26.779554 -4.111041 13.663399 -29.704748 -7.949998 42.991055 -17.505857 -12.115064 17.179274 -18.652014 45.95163 -71.59769 -18.57095 -37.01198 24.862122 -15.167891 35.52347 7.2244864 18.993736 -10.619479 -15.616774 7.5993185 -1.6678642 53.93557 3.6777983 -50.78679 -26.083927 -1.7644684 -8.002602 4.577187 -11.020255 39.522263 1.9534808 -1.3207927 -21.8981 -22.327885 10.467738 35.333843 10.094509 -16.661947 20.360245 12.229058 10.6333065 21.84219 -53.50606 -24.865814 2.3356028 -14.876732 -32.46618 8.016102 -13.371507 24.963406 -10.815547 21.593721 -9.4593935 44.386677 -23.430399 -4.7576957 -0.7330575 -1.4304416 5.411237 47.479637 59.08248 -20.17799 -32.560295 26.22372 1.3073869 -15.080974 -6.319541 -4.1258297 0.4038259 43.446835 -13.986557 -11.147151 -8.776485 39.512333 8.744407 40.583443 -25.302292 68.75035 -13.466267 7.994627 -71.85504 1.489328 -13.906191 36.759396 35.132282	(KDO)4-lipid IVA is lipid IVA glycosylated with four 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of a (KDO)4-lipid IVA(8-).
6995172	0.22938567 1.1567774 2.3775575 -2.868966 -0.93011546 -3.433415 -0.24312024 1.3313142 -1.2175559 1.8633438 2.7815273 -3.2481632 -0.958426 -1.0641438 -1.3947783 -1.7934958 -2.3823128 0.0022855252 -1.5094204 0.67506945 -4.125805 -3.0192094 -3.0447826 -3.3167264 -0.4849283 1.9836731 1.3075569 1.1143345 -0.5166249 -2.4949837 -0.51427954 -3.2866037 -0.44075337 1.6660548 2.595625 0.9985841 -0.7084348 2.0685349 0.26107883 3.1269155 -1.7798047 -3.2299926 0.035781555 0.11260722 -1.9778074 1.8512886 0.35235006 1.2313545 -1.3341343 2.5337715 3.060127 -0.09824939 1.4650763 1.1802958 1.2703711 -0.75547504 1.6514065 -0.4408821 -1.1076835 -0.08401476 -0.22969446 -1.1335298 1.2759044 1.341389 -1.1055347 1.1682234 1.0406055 -0.8166235 0.6276177 -0.61506677 0.5392379 1.3894006 -1.5730867 -0.4722175 -2.3166084 -0.33905333 -1.4541533 0.8230772 -0.638854 1.5322983 -1.7764572 -2.0978324 -0.5236218 0.5695951 1.2546194 -1.3582253 1.2667454 2.6066458 0.4630061 1.690733 -0.33969527 0.8190164 -0.369863 -0.13193305 -1.9686737 0.8544815 0.10254492 0.03514947 -1.2576672 -0.009263866 1.113735 0.96369123 -2.1843367 -1.4853904 -1.1321551 -0.41862938 0.09816451 0.007405862 0.095670804 1.2270179 -1.505351 -1.4302666 -1.404616 0.09792205 2.440543 -1.0356653 0.67130333 0.24371077 2.0273001 1.7112706 2.8938718 0.12492601 -2.8271625 -0.6567149 -0.31810045 -2.0430305 2.9413502 3.5557792 -0.55037683 -0.3194969 2.8113632 -0.21460298 -2.4094527 1.1000333 1.5816293 0.8206552 0.8850928 -0.70937604 4.8301725 -0.5794941 -1.3809711 -0.005966924 1.632669 3.3545713 3.3805106 -2.3516717 0.12953937 2.3950245 -0.90125376 1.3556863 0.5089544 1.0897306 -3.0515177 -0.6203022 0.8019995 0.5196005 3.101347 1.4851162 2.2078786 0.47086942 -3.1061754 0.9875203 -0.5828821 -2.76549 0.9462203 -3.050145 2.9058661 0.83522546 -2.6447823 2.3395855 0.52410996 2.332699 0.2917404 -1.0421296 0.26084486 -1.1309147 3.4977226 2.1198149 -1.4083637 -4.5275874 2.183834 0.2831641 -2.1381135 0.68530786 0.7561875 -0.5629945 -0.9729728 0.5547898 1.3850982 1.8251821 2.5568244 4.49397 -0.49437994 -0.17033875 -2.8530605 1.5251954 0.19139224 1.1247249 0.82594526 0.15335351 -2.615944 0.04163514 1.17166 2.5239174 0.2244668 -0.7066463 1.0663964 0.18407384 0.98856777 1.9526986 -0.5241777 -0.36685348 -0.8111944 -0.8841392 0.50071573 -0.035237998 -2.4295452 -0.34885362 1.6017313 -0.31876272 0.1209204 1.6724994 -1.1884435 1.3403633 -3.782143 -0.878572 -1.1139354 0.23049156 -1.858521 1.7384484 -0.67051065 1.7571832 -1.7672877 -0.72381866 1.8034807 -0.9595947 2.3223717 -0.2803161 -0.18626967 0.93226916 1.6730659 -0.12030656 -0.882707 -1.1268344 1.7513199 -1.1570641 -1.0649348 1.2467775 -2.4932096 1.4093792 2.6919496 1.1076117 0.19366221 2.1074944 -0.07405174 -0.48948497 1.935616 -3.7805903 0.80910254 -0.38005167 0.5046808 -1.726214 0.83349574 -0.3518989 1.2947624 1.2698094 2.2518587 0.36339784 3.771088 -0.6931531 -1.1143804 0.5751043 1.5642887 1.8712306 3.7638552 0.65827024 1.2627757 -0.5280759 -1.3841566 -1.2911179 -1.3876623 -0.4742322 -2.039816 -1.0796273 3.3479517 -0.79592717 -0.5869774 0.20974244 2.1513462 0.6231867 3.9965281 1.1734402 1.8522032 -2.0128102 -0.17393509 -3.027185 -0.6100247 0.032379 2.943666 1.379948	D-homoserine zwitterion is a D-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-homoserine; major species at pH 7.3. It is a tautomer of a D-homoserine.
11953895	-1.4946033 -0.18947184 -0.49708295 3.2601886 -2.4850616 2.4728148 -1.2440343 -3.582784 -0.4843114 2.7023022 2.6684852 -1.811598 3.1901193 -0.7509791 -1.1309943 -4.1318035 1.7239777 0.31353983 -7.2676334 2.1494076 3.0849183 4.438528 -2.9004607 0.49662745 -2.5617933 -0.55105317 -3.485371 -0.38093054 -0.5425551 -3.3659637 0.04180798 -1.0224025 1.2232194 3.2541492 4.740133 -4.652589 -0.46721196 3.0686202 5.3463397 0.41509315 -1.1851302 -2.7276137 -3.7650392 0.22632468 -2.1040974 -0.9713558 2.1528742 -3.7637687 -5.7000804 -5.014732 6.715118 -0.616753 1.9639504 3.2121084 0.57301986 3.0185478 -1.6548997 0.95578086 -1.8700079 -3.374402 1.7353148 -1.605032 -0.6873336 3.7163112 -0.904703 2.4959006 0.52300656 1.439472 -2.2271812 2.718037 0.5085985 2.506825 -7.3487144 -1.7522414 -4.3652005 0.63704705 -0.98634636 -3.2583213 3.6725225 4.9092383 0.58825773 -0.2149927 -4.835436 8.1540365 -4.0149 -4.5389647 1.7849498 0.89885867 2.3203957 3.8646007 -1.997355 -4.630954 -3.1272395 -0.32684046 -2.7557452 0.2080575 5.154039 -2.7345526 -0.7211429 1.9336108 8.537337 -0.33129594 -2.5314713 2.203554 -0.96098447 0.8625746 4.6328983 3.2478964 -0.15235895 3.4803164 -0.39409655 3.8938684 3.00916 -3.2516377 2.4592986 2.3556218 -0.74832594 -3.3934224 -0.023174651 0.6353083 2.0323846 -5.6502 -1.1187198 1.2326953 -1.2965415 -1.6299086 4.5808487 -0.31747416 0.5287697 2.591768 -0.8297728 -3.431624 -0.79949695 -1.631664 2.0948322 -3.3128257 2.937003 -2.4630518 1.1992232 -0.3995939 -1.528461 1.8282892 7.140323 0.19021866 4.0105114 -0.2896622 -5.4183297 4.2794375 -3.5946705 -0.7855958 -1.115133 -1.3816006 -1.8884699 1.950414 1.7711855 2.3717668 0.43061382 1.6704452 -2.8098981 3.3513796 2.7642548 0.74756324 0.98316383 3.8766096 2.287291 -4.2529583 6.20949 2.9826198 0.99062335 -2.2638707 -3.4651697 -0.9741686 2.50271 -4.394647 3.3939934 -1.873651 4.0637097 -2.0162895 -1.001705 -3.4510562 -1.0127093 0.36124003 1.7256519 -5.554416 1.1647213 0.6826255 -8.047474 -0.07374887 6.3328915 -0.8606545 7.931805 3.3128595 -2.1975553 -0.2428006 -1.9350469 1.5912564 5.715112 -1.000484 6.3548036 0.6966642 1.7282598 -1.6515809 3.7993312 3.292024 0.42795166 -3.7481823 0.33537975 -0.18127853 3.7312102 2.7816195 -3.9894736 7.8551474 1.5095106 -1.546602 6.900779 2.5282059 -3.1186993 7.2018213 4.438303 3.2370868 3.8584454 -6.854819 1.7258191 0.4634207 -3.8860335 -1.3563057 -1.4708468 -5.776839 3.5338628 4.194469 0.757915 7.270383 -0.44983786 2.982827 1.0225333 2.0432227 -3.2065878 1.5359086 -2.2121274 -1.1774418 5.711345 -6.425248 -3.5527706 -0.22333075 -2.858485 -2.491918 1.8665667 -0.23873456 -5.7495165 1.2382226 -0.40879256 2.3277562 6.955337 7.7497597 1.4206774 3.7598963 1.2312883 -7.809858 4.3690658 -0.78820145 -1.4544927 -0.3227587 -0.74591607 -4.6246576 1.0587518 -4.0685363 4.6373167 3.8779912 4.497039 -1.7665237 1.8396889 0.10501525 3.0708125 9.581919 5.440031 -2.846425 4.7336326 9.718575 -2.0824656 -1.4967475 -3.0107684 -7.2800107 -10.795688 0.31560528 4.5593987 -2.5355444 -3.820903 0.8155403 -1.017458 2.089334 8.290681 -1.594235 4.9528418 -1.7537625 1.2840437 -3.8273602 -2.7441747 5.4148817 9.380409 -0.7628035	Sodium nitroprusside dihydrate is a hydrate that is the dihydrate form of sodium nitroprusside. It has a role as a nitric oxide donor and a vasodilator agent. It contains a sodium nitroprusside.
24211	-0.5472244 3.087288 -5.444327 -3.8915033 -4.899538 -6.348009 -3.1659174 2.228268 2.6973827 1.9897649 7.0505376 -8.732779 1.0726141 10.554716 5.2863307 -2.305805 8.459918 -1.4097719 -13.740217 1.8006142 -0.43817842 -11.029019 -1.8174691 -2.9836633 0.33471084 -2.2738204 1.3300778 11.556757 -2.7383304 -5.635405 -0.06714962 -3.7332382 3.489602 5.9309707 3.1100514 6.168661 -0.2862746 3.4163947 1.8018525 0.6983982 -0.113187164 2.1793141 0.9235156 -10.573684 0.6818272 -1.5449188 3.9841561 -3.6472049 1.9198221 6.1681104 5.676247 -2.7843306 3.919775 6.989466 0.3575727 4.1419415 -6.279472 -3.1472015 -2.579572 -2.856754 1.0521736 -3.012596 -2.445723 3.730217 -3.890393 -0.15217194 4.8705807 6.0914645 -2.1385517 5.3199263 3.942347 -1.8057061 -5.64811 -1.1259217 -0.9721154 -5.039394 -6.0703335 7.771614 9.660231 8.866025 -0.7676781 -4.8567595 -1.9103221 4.1047955 1.7010553 -2.8115754 -0.8855171 -3.9673944 8.606684 -3.3565445 -2.560129 -1.8420353 0.2894268 0.30177373 -1.0710142 5.229807 3.3906527 2.8100457 -4.6210237 -1.7638738 1.8727101 -11.219868 -9.97748 -2.172429 3.1944149 1.4993105 -0.4855184 -4.1204596 0.50017565 -1.5877007 -4.0547805 0.6013672 -4.085554 -2.9790552 5.9719496 -2.67896 1.447701 -1.4832373 2.132104 9.311373 2.473608 -0.21388954 -2.732438 -1.7654405 5.4464107 -7.0411773 8.332328 2.5736585 -3.9370499 4.651258 4.850869 1.3593297 -10.142649 1.7850734 10.886564 4.1322465 -0.1876024 0.2510226 8.824203 10.345275 -3.9100115 -3.8640492 -5.472546 4.7842045 6.231223 -8.044949 -3.895452 1.5556605 -6.2779756 -2.2931862 2.8879025 -2.24497 -17.24007 3.360907 -0.58586276 -1.5194383 7.03082 2.930113 0.59683114 -5.933712 -4.3517284 3.545886 -0.9712919 -5.0893884 4.7056713 -3.609511 9.957856 6.778559 -6.462476 -5.3299236 -0.63132095 5.222474 5.377089 -0.9397111 -2.1694543 -1.8058374 4.187639 4.8380036 -2.3149326 1.9600098 2.162454 -2.2483425 -9.81441 -4.3287754 1.6921473 -3.6448326 -10.286041 6.4637327 0.46386915 2.0277383 5.240778 2.8231661 1.7785692 -0.19111545 -2.9052353 -1.5313761 6.120424 -4.2830515 0.05132261 -0.6414372 -0.92173177 -7.193273 1.093195 5.768711 -2.0546877 0.257064 3.3626974 -2.9757714 6.2543564 2.9392946 -1.5833874 6.789313 0.9248748 -2.7434769 4.3100686 -0.3500805 -0.40723214 3.0067868 0.51065564 0.15969561 1.8626617 -3.7274454 -4.995224 2.0389879 -5.2475696 -1.6350218 6.62845 -3.0507512 2.5001855 -3.3381152 5.4418473 6.77296 1.2945323 -4.3425436 0.27592903 1.482388 -2.137358 -2.098829 -0.83574307 -5.2161303 -0.95152706 -1.9262878 -5.3930326 0.6822897 -0.66736686 -3.5885947 3.3763804 2.4631877 -1.8504553 -0.9502052 2.1630723 4.0024524 0.6585474 0.900639 -2.7821732 -1.2324181 3.0801039 -2.333606 3.398544 -4.708002 -0.13118759 -8.013757 -3.9203413 2.3309786 -6.180862 3.0851424 1.8291279 3.4556677 1.026017 1.0709991 4.544414 -2.9015489 1.84725 12.046261 3.8135161 -3.343026 2.925097 8.478894 0.90586084 -2.4772992 -12.747684 -2.2378125 -3.7057128 4.8209443 4.5421004 -5.912126 0.19698846 3.1189332 6.653008 0.51342803 3.2458997 1.1696292 7.4694967 -1.1043552 -0.9394038 -7.8790503 4.5955467 -0.13311377 2.4334302 4.3419747	Usnic acid is a member of the class of dibenzofurans that is dibenzo[b,d]furan-1(9bH)-one substituted by acetyl groups at positions 2 and 6, hydroxy groups at positions 3 and 7 and methyl groups at positions 8 and 9b. It has a role as an antifungal agent, a lichen metabolite and an acaricide. It is a member of dibenzofurans, a methyl ketone and a polyphenol.
86289153	7.089027 21.577335 5.5096464 -11.459883 1.1850679 -23.023592 -5.607557 9.413775 -4.7600255 12.428936 17.854599 -15.037473 1.3682917 4.1297626 1.6275709 -6.7422485 8.666523 9.452492 -33.687653 9.6063175 -11.012919 -12.538893 -5.4559402 -22.036629 -14.862499 12.418673 2.634961 23.471743 -10.126244 -13.495041 1.1205221 -8.39297 -3.1418989 14.7035475 30.076551 11.7128725 -4.7819223 27.08937 -1.809338 9.695286 -7.9586368 -13.22749 -6.6796427 -8.802123 -23.02959 3.6519587 -1.2965374 7.8907466 -4.862229 18.194405 22.079493 7.234728 17.942436 11.430709 17.711258 -13.7999735 -2.2680013 3.0223603 -5.2958674 -10.666247 2.106448 -23.875954 3.4654076 30.379082 4.4819555 3.4730499 3.2006311 -0.48493433 11.523472 -11.961603 3.6738524 1.5050997 -18.220108 12.223543 -2.2929156 2.7841835 -15.713271 20.873981 6.3478217 6.4224343 -13.564816 -5.7382383 -0.07007377 16.374615 3.5326393 -1.1107305 10.889839 6.2542524 27.535164 -17.252779 3.6904807 6.5944147 14.775116 -2.8482797 -4.093758 -3.3939424 12.074613 -0.7744772 12.02861 8.164186 16.453224 8.3829365 -18.40958 -3.6592455 -12.809892 8.767396 2.5447588 1.1799057 10.200646 19.861069 -14.744409 6.7273283 -17.362444 -5.0858426 7.776496 -1.4611411 -11.575833 11.374796 18.33781 19.779125 29.64042 4.846292 -14.320619 -1.0897784 14.987769 -41.27278 25.702995 29.488285 -8.931555 23.810139 21.598057 -9.649317 -15.215133 15.816063 29.582602 -4.7706623 13.2820015 1.5599614 32.522305 13.171198 -11.973876 1.2980269 2.642621 10.250063 31.630596 -33.858673 -11.347369 30.102201 -24.696022 2.7922459 10.790667 1.4582651 -24.906662 5.1955066 -7.919676 10.274675 19.33514 25.960163 39.525444 -8.919809 -29.63921 9.071726 -15.958448 -11.623038 17.949736 -1.940214 25.851728 21.131504 -17.018913 11.529253 13.23464 23.261553 3.1360922 2.939768 -4.415195 0.70800984 32.627094 12.885266 -16.986671 -15.547159 -3.930231 4.2697306 -13.746923 1.3128002 16.005024 5.3678946 -0.55295485 -4.77365 9.9227705 11.781939 7.268853 28.928461 2.7397695 -2.0174348 1.8933377 10.115992 10.139844 11.004719 6.1328177 4.3722463 -10.507279 -1.290312 11.7426405 10.8238535 10.059067 -8.216217 0.70734596 -1.7501231 5.8079386 8.110631 -6.4671216 1.0244361 6.552572 -17.468884 0.1904484 -0.39621955 -7.4617276 -4.852316 22.866304 -9.6728115 -10.902932 11.3299 -11.516629 14.743737 -34.243046 -0.64385736 -17.198109 1.0572184 -7.8810134 11.068493 7.66432 7.7053566 -6.948145 -8.631269 1.1833149 1.0746607 29.606272 -5.050158 -17.569477 -7.979885 -4.8651576 -3.0261917 4.4983125 -6.032296 10.069405 6.7189875 -1.699522 -6.0583 -6.192128 16.689066 15.275419 0.37878948 -4.6689343 5.4278493 9.6620865 -1.4555166 13.115688 -20.973694 -16.223335 -4.248869 1.8515399 -12.459069 -2.2900767 -8.491752 12.911995 -0.99790335 9.645028 -8.602317 17.75911 -8.5591 -9.3851185 -2.6672044 3.9827833 -0.55974257 9.923697 32.81409 -7.662226 -13.189213 17.26094 -4.734394 -6.0816126 -0.16472802 -9.591158 -1.8445734 19.864483 4.928479 2.9307735 -12.546737 15.9294615 11.592875 13.782428 -1.9264753 19.668627 -3.7420595 10.020851 -15.186049 4.3631215 0.46621823 9.749563 9.991954	1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).
33558	-0.18416727 -0.05679369 0.08466628 0.6091753 -0.89740765 0.49442682 -0.14282732 -0.73096836 -0.76410395 1.318961 0.8540054 -0.51200014 1.5155197 -0.8685045 0.32107073 -0.9753571 0.09001568 -0.50006914 -1.3118769 1.0508559 0.22451568 1.4613234 -0.91341484 -0.16426039 -0.77395093 -0.5327007 -1.299428 0.11187093 -0.9095192 -0.82331085 -0.779627 -0.10644923 0.46526006 0.78533584 0.9656369 -1.1598445 -0.46839058 1.2377629 2.1655478 0.16008511 0.2070122 -0.18375215 -1.0053155 0.43839845 -0.2272447 -0.529997 0.04994642 -1.0264349 -2.085704 -0.5887183 1.3849912 -0.93093544 0.045300886 0.7671075 1.0849853 0.4055288 -1.2231103 -0.08297425 -0.6061308 -0.32481408 0.39036214 -0.6617775 0.20844969 1.123595 0.083623394 1.6846753 -0.43183294 -0.09675237 0.3447605 0.27998015 -0.12149763 1.1075449 -1.6746563 0.13501824 -0.90830356 -0.2752364 -0.69981796 -0.06492379 0.075591326 1.1192688 -0.7872889 -0.10970871 -0.8217841 1.64451 -0.49745715 -1.366885 0.26884714 0.4509179 0.7644959 0.7939135 -0.011319155 -0.22855434 -0.4564466 0.24705562 -0.59684634 -0.5047218 1.0704614 -1.4404166 0.2050346 0.2748977 1.5340096 0.7002101 -0.3720856 0.041776184 0.28158706 -0.19610274 1.6426712 -0.27487642 0.27740058 1.3609613 -0.11608759 1.5781673 -0.10544562 -0.098769546 0.029270448 0.812603 -0.3435728 -1.102101 0.16847397 -0.04231844 -0.102290034 -0.5299798 -0.14266932 -0.42407864 -0.21124278 -0.69532037 0.7049437 0.59680384 0.88259995 0.5176289 -0.0032382542 -1.3083452 0.27481902 0.51702243 -0.9072841 -1.2180806 0.07269266 -0.79904824 0.34269845 -0.9266086 -0.4497324 1.1185145 1.5158637 -0.019891124 1.4860307 -0.6597172 -0.86071545 1.3723037 -0.28719482 0.29945302 -0.47959754 -0.05785898 0.108544365 0.26118764 0.34345442 1.2962537 -0.26392785 1.1055634 -0.022721373 1.0111157 -0.12779866 -0.07821976 0.4363444 1.1350206 0.95162094 -0.26287356 1.8071706 0.78038895 -0.39936268 -0.021850845 -0.25349155 0.19553769 -0.04481858 -0.63522303 0.52008253 -0.28018138 1.6785281 -0.32722482 -0.28639016 -1.7859783 -0.31948742 0.08147173 0.1367014 -1.0080726 0.22047342 0.5775432 -2.1052127 -0.50414944 1.2421486 0.103072 1.421807 1.1634043 -0.35357887 0.0662943 -0.2881698 0.5211667 1.7985572 -0.40642628 1.3921155 0.058205582 -0.8192092 -0.36224386 0.9350918 1.1240476 0.46485162 -1.0834817 0.12783776 0.123343185 0.7729334 0.9554833 -1.5150564 1.3593402 0.47109035 -0.94599795 1.2242754 0.5335892 -1.1916449 1.1921315 1.7461851 0.9171547 0.21660826 -1.3280475 0.81478506 0.16717885 -1.9026864 0.30752853 0.026749358 -0.9764679 0.3200429 1.4074976 -0.09685446 1.7860641 0.17867182 0.28628314 0.4010893 0.4579748 -0.8926954 0.46666667 -1.1369166 -0.27990758 1.5589073 -1.2097201 0.1518073 -0.3265915 -1.1931385 -0.90074384 0.53421515 -0.89823043 -1.6660197 0.73284686 -0.844064 0.35263664 1.7243323 1.5969981 0.9221637 0.9142789 -0.26994294 -2.1307433 0.4653247 -0.032561176 -0.1124022 0.13315544 -0.27084053 -1.4656473 -0.08441778 -1.2752279 0.062843725 0.7858957 0.78428125 0.06175582 -0.6719992 0.0012703277 0.4475791 1.202246 0.67422795 -0.84782815 0.8297722 1.9030569 0.39251307 0.12559058 -0.6028819 -1.5753398 -2.220426 0.19794494 1.6411179 -0.50148356 -0.4892873 0.7563917 -0.14915653 1.1772977 1.705414 -0.29579356 0.47343132 -0.78119755 1.1446658 0.08680718 -0.6254411 0.827467 1.4535934 -0.25139	Azide anion is a pseudohalide anion. It has a role as a mitochondrial respiratory-chain inhibitor. It is a conjugate base of a hydrogen azide.
20849076	0.12505005 2.098974 -0.52155155 -3.8842764 0.3345713 -4.6298146 -1.00162 3.1063116 -2.5487542 2.2108886 2.5621448 -4.7609825 0.73405826 -3.6895635 -2.2087924 -3.8591542 -1.9053373 -0.8430398 -4.8694725 1.7317932 -4.398597 -3.8857558 -2.6168616 -5.1080647 -0.90925246 3.0787568 2.1050582 1.569311 -2.300188 -4.4521556 -1.0119735 -2.786679 0.61919945 3.6109679 2.2968097 1.9153554 -1.8134558 3.757828 0.81127745 5.7963743 -2.8499272 -1.4259691 -1.0367204 -0.557259 -4.7872686 0.65446985 -1.1650752 0.94800735 -2.7603116 2.4883466 3.3509545 1.0179795 0.8501113 2.3611736 2.3854077 -0.70790744 2.135962 -0.8016276 -1.0011646 -1.7755139 -0.05738172 -1.412197 2.9421678 1.9308246 -1.8073913 2.2995915 2.3632064 1.4237555 -0.6929092 0.6862546 1.6703167 2.623516 -4.546769 -0.088078335 -2.7181149 -0.563682 -1.5635908 -0.49500212 0.24040002 3.4707396 -4.1554036 -3.5464573 -2.4854102 2.545414 2.5351102 -1.9033157 -0.35013813 2.937835 1.7592741 0.34101915 -1.4058698 1.6202564 -1.0450944 2.437547 -1.5657352 0.18431565 0.77334744 -1.7671115 -1.3556734 1.2967113 2.8925967 1.4639537 -2.0691671 -1.3138527 -1.2664138 -1.2555977 0.5042795 -0.62733054 -0.18849543 2.5454807 -2.1746395 -1.0844544 -3.2639232 0.69508797 2.7242131 -1.130658 2.5572658 0.9672232 1.4346803 3.396546 2.4349253 -1.0072192 -3.4665656 -0.4987133 -0.06088311 -3.355193 4.196229 4.307611 0.1933774 0.906924 5.7334476 -0.9490086 -2.2327309 2.8539133 2.8544464 -0.8359616 -0.6623692 0.11353849 6.5372906 -0.28588188 0.04273788 -1.3506529 1.048764 3.578178 4.7356143 -4.574265 -1.4244944 4.078044 -2.7269006 0.6079355 1.5980188 0.29529727 -1.778337 0.418715 -0.45641917 0.59543276 4.7650547 2.1778314 2.7751315 -1.1896839 -4.4164524 -0.1819247 -1.1314204 -3.665532 2.5648847 -4.170314 4.7366304 2.7180817 -2.9406402 0.41464862 -1.4879283 2.187528 0.88497317 0.053703703 0.88407636 -1.8020558 5.2304463 3.2591648 -3.6849532 -6.710698 3.5987732 -0.9947259 -2.968615 0.5545197 2.7573 1.5838872 -1.8748127 -0.4683978 2.6244702 2.64614 4.240077 4.541907 0.33650154 -1.1456523 -3.5605268 1.6241913 1.7126887 2.0287192 1.3021532 -1.5515374 -4.368914 -2.2433102 1.2925105 2.7719226 -0.48493636 -1.9309367 2.3465533 1.5510339 2.1931853 2.3267472 -0.2797153 0.6861148 0.23855254 -1.2462194 2.1895735 1.0175664 -3.4482443 -0.35797587 2.085251 0.66243774 -0.025446475 1.713345 -3.020492 2.1782577 -6.1707325 0.3716904 -1.8032064 -0.41015005 -3.7183094 2.528485 -1.3691667 2.5521095 -4.245875 -2.230083 1.6054926 1.3582604 3.8642066 -1.258794 0.77330923 -0.12376017 2.6285107 0.8457583 -0.37402833 -0.5872881 0.68831676 -2.1510322 0.52945596 -0.34493116 -1.4831907 1.6069832 4.557724 0.9152853 -0.87033856 2.6053119 -1.9298636 1.4321728 3.684215 -4.052802 1.0609169 -1.2905235 0.89149296 -3.6431327 0.018643392 -0.70285594 1.917876 0.8905516 2.2973206 2.6318657 4.038982 -1.781966 -2.80053 0.62569547 3.5808902 2.461852 2.7859802 -0.74222064 0.44931656 -0.578356 -0.58617383 -1.1810973 -2.575359 -1.8001926 -1.1089222 -0.7610401 3.9154916 -0.88040084 0.72560805 0.6973034 1.7470661 -1.6536981 6.5630736 -0.67965627 1.7906481 -0.93537325 -0.21785653 -4.103569 1.5652324 1.2876135 2.9716678 2.3394468	Citrullinate is an alpha-amino acid anion that is the conjugate base of citrulline, obtained by deprotonation of the carboxy group. It is a conjugate base of a citrulline.
12310831	2.0967226 6.038421 0.237904 -4.5751243 -3.3403218 -11.546658 -1.9822829 1.0715284 1.8905649 4.3795896 8.064542 -5.932843 0.69700193 6.435884 4.7611675 1.5834727 7.566475 -1.5150399 -13.422522 8.054984 -2.897129 -10.748835 -3.32883 -5.518831 -3.149127 -0.27853823 4.2073197 9.486864 -1.6228986 -4.0989327 0.22761038 -2.7494082 1.759116 5.829344 7.780193 2.5545397 0.5808388 5.8223486 0.59578997 0.81377614 -6.0706325 5.112612 3.4847467 -3.639763 -0.075921655 0.4562799 3.1901023 -0.3981268 -2.6299734 7.321556 7.3989873 -1.4883902 1.2684643 1.8851248 2.169341 3.348848 -5.5842686 4.922868 -1.1944064 -0.7397001 1.9556674 -2.6869502 -1.4795082 7.3777966 -4.7655687 -0.50922084 2.6088557 1.8634287 0.47238618 -2.3986826 2.7283473 0.9333553 -6.248619 1.3708049 -0.8003619 -4.1404386 -9.315601 9.918865 5.8687396 7.489846 -3.1029632 -5.9972634 -1.4238731 2.9294314 2.2383163 -4.540294 -1.5147902 -2.1419528 7.9145064 -2.913973 0.73416847 -3.6650465 -0.45254216 2.9978306 -0.4577924 1.2148999 4.3011518 -1.3540133 -7.228345 -2.571692 4.559671 -5.2357 -8.806659 -2.2329564 4.9144607 2.9546182 -3.3520591 -4.796945 0.7002975 2.264541 -4.41036 0.042994663 -0.21035093 -1.5604796 9.939444 -4.917506 -0.05408198 3.6336317 4.0970945 6.2559037 3.4427204 -0.0922781 -5.423128 -3.5244753 6.902565 -9.339753 6.0220942 7.1617813 -6.5947 4.201135 0.401173 1.7907512 -12.446013 2.9936693 12.434633 4.434793 0.84768003 -4.3181353 9.597469 8.679149 -2.0727746 0.7006107 -0.6365885 2.8585472 10.747885 -10.137256 -6.104238 5.6194687 -4.137289 1.630056 3.96035 0.77085567 -10.624478 2.488702 0.73208904 4.224505 8.150576 4.394685 5.688552 -6.147463 -8.555315 0.13056396 -1.9106396 -0.99775046 2.8088198 -2.9668303 15.294962 6.5538764 -7.499866 -3.957365 1.6090496 6.2451057 6.0570183 -0.13421556 -0.49722093 0.9823903 7.756494 4.965053 -3.9190807 2.4648545 0.6027646 -3.1275187 -11.6270485 -0.43198496 2.6494248 -1.7191257 -4.7152452 -1.147223 -0.62759614 -0.0488939 7.2015934 3.5064516 3.8367062 -0.6116131 -1.1699404 4.384354 8.604886 -0.72661865 1.4357076 0.9410424 0.670433 -2.5771894 3.8296149 5.8003507 1.6981293 -0.75184625 2.5044131 -2.1128283 5.971099 4.5294833 1.4862909 2.6209555 -1.6234565 -3.0200777 3.965229 1.2174461 -1.7381797 -1.5230142 2.0797813 -1.8013574 1.3743405 -1.4485778 -6.336562 3.6503692 -6.0231276 -2.3544855 -1.1684582 3.5825098 1.8018149 0.28759217 5.1664777 6.6527824 1.3321576 -1.20673 -3.4134545 0.1544898 0.5509373 -0.34616706 -5.7004514 -6.7784204 -1.0049845 -2.2647986 -3.0380886 1.2115524 2.2839818 -1.6966565 -2.19605 -0.21756521 -3.3811078 -0.14787766 4.013259 4.2782683 -2.019514 2.8340294 -0.42292428 1.8901072 2.2842069 -6.4237 0.2926482 -1.4254569 -3.567175 -5.886428 -4.015097 -0.16764802 -4.57987 -0.32047933 4.8611765 0.9645379 4.1267996 -0.22928873 2.014756 -0.8202002 -0.60277414 7.605011 5.857782 1.7995036 0.6797147 1.90754 1.6411786 -0.07001948 -7.0731483 -3.0824606 -2.2386541 3.2730372 3.3212352 -6.037054 0.6681185 -2.1823556 5.705635 2.7316985 2.877128 -4.643502 9.691385 0.34431952 -0.4437256 -9.115313 2.2260144 -3.729753 5.8434286 5.014752	Cis-5-caffeoyl-quinic acid is this compound belongs to the class of organic compounds known as quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. It is a quinic acid, a cinnamate ester, a member of styrenes, a member of catechols, a member of cyclohexanols, a tertiary alcohol and a polyol.
146170814	1.3284761 9.714865 -1.9764879 -0.5941017 1.3796215 -9.87757 -5.090588 4.5112348 3.2954235 4.8646483 4.9301715 -6.4592505 -3.6002758 8.845059 0.20828044 -2.5956266 3.110825 -0.38220382 -12.513123 5.3946395 -6.1135006 -6.0746183 -5.7166452 -3.305381 -6.247756 1.9830508 -0.6057851 5.059572 -0.8414667 -5.2384744 -1.1151717 -0.18327409 2.375076 5.287093 7.037818 1.8441073 2.9849942 3.103996 -0.41237068 -2.829973 -4.1040487 2.5679533 0.68149143 -2.8738995 -6.2703767 -0.8078494 4.379571 -0.97193706 -1.1661829 2.391894 8.032404 -1.0693488 4.725632 2.6860776 3.739544 -0.65759057 -1.9643817 -3.9977026 -4.806523 -3.3602211 2.8447442 -2.942553 1.5428773 2.4812872 -1.9494307 0.59010774 1.6398662 2.859162 1.4022795 -0.65464747 0.8251418 3.5344677 -6.0707536 0.49965608 -1.837944 -0.92899346 -6.2435513 7.0044312 4.485429 2.4970284 -0.67424685 -7.0133886 0.17851155 -0.28732234 -0.9602807 -0.81518984 5.892546 3.3215222 7.151282 -4.069952 -2.8981743 -4.4467177 2.502432 -0.77299803 -3.6619341 1.3430858 5.6889834 -0.9148896 -0.9053912 -0.013264063 3.1910539 -0.62805015 -6.869407 -1.3004518 2.1648061 -0.6515327 3.015086 -0.7643598 1.7750622 5.7753086 -5.9501038 -1.808415 -2.0945373 -2.3174212 9.769852 -2.354997 0.29143697 -0.7676049 5.459173 4.401699 7.3881273 -3.1808305 -11.5796585 -1.3719454 4.59288 -5.977084 10.897839 7.0771365 -1.546745 7.2434654 4.3157864 1.6196052 -8.451094 5.197544 12.873844 2.8728552 5.575109 -0.6458231 7.6487174 6.732134 0.8883641 0.17782724 0.579548 4.104714 10.865673 -5.2050896 -3.139909 10.39341 -7.152399 1.9991033 8.157595 -1.0822804 -10.866839 -0.83073103 -1.9118525 3.1586256 9.986547 6.5778217 5.7262697 -6.1642694 -3.9501405 -0.063987955 -7.798308 -3.2406838 1.3214207 -6.4151635 14.652431 2.3828611 -5.9046593 -0.4257348 3.1100607 0.8903606 8.178306 -2.9133935 2.1004813 -3.7498913 6.2749243 1.5339286 3.883166 2.7338352 -0.43914896 0.07529323 -4.0870137 -4.0039306 3.6999946 -2.8601124 -0.88422316 -0.8993132 2.6397004 -1.563888 7.9248934 2.654447 1.5149317 -0.635012 -3.8016748 2.2474723 2.0587237 -2.593044 -2.847073 -0.29249385 -2.011425 -5.4825115 3.4250727 5.892504 2.84062 3.2798312 0.7503489 -3.0873213 6.9713306 4.474895 0.4838084 3.8517013 1.0953176 3.4690247 0.54077 3.3352227 -0.22913353 4.6427307 1.8561108 -1.9691947 0.1763929 -11.74378 -4.107159 2.030599 -5.736775 -5.2622957 -0.6463759 -3.1945655 1.2664617 -3.8977408 2.1666818 6.9207544 1.2882664 1.0036504 -2.6275566 -0.5349824 5.3966475 -0.1236707 0.24413349 -2.1152284 2.1409721 -4.8175197 -5.2054267 -0.018442646 3.959433 -1.4092844 2.2412598 -0.13996986 -0.25155017 -1.3415713 4.863402 3.4445267 2.3663251 1.986892 0.21648926 4.5447364 0.9836349 -8.3251915 -1.9919572 -1.9636636 -1.8647583 -0.7907604 -2.4449248 2.2651682 -0.5509939 -2.7064948 0.30548376 0.4638004 0.64442134 0.67546415 0.8798581 3.5592449 3.6909425 0.4904093 10.426033 3.2821593 3.560332 -5.088916 0.25550625 1.7660872 0.5188972 -5.43494 -3.5741918 1.4199109 4.2283764 -5.8252735 -0.61108357 -4.4302654 1.9989618 0.43763125 1.7654375 -1.8100337 8.787065 -3.306825 2.2713394 -6.337584 -0.4509845 1.7038127 1.4984654 3.822402	Fluorocyclopentenylcytosine 5'-monophosphate(2-) is a fluorocyclopentenylcytosine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.
71668296	3.209131 13.368441 3.626213 -6.145104 1.2420194 -16.531961 -1.5872312 5.31464 2.0386393 6.2191606 6.3758354 -9.278847 -2.9915493 3.1525126 1.0977771 -3.0996065 4.4336057 2.276734 -22.711329 6.7322755 -8.268052 -11.049228 -4.7953963 -13.0584755 -9.798441 7.49179 2.180971 12.028761 -4.6355376 -8.483957 1.0705613 -4.4019213 -0.6844287 10.57864 18.028484 5.7616286 -3.9560406 16.407288 -1.263302 5.244237 -7.9752297 -5.2967014 -3.9401536 -4.5664053 -12.528641 2.0005863 -1.3458599 6.458073 -2.143125 15.069342 12.5180025 3.109434 10.808632 5.2137036 12.962188 -6.748623 -0.9238658 4.04914 -3.169124 -5.864651 2.2008402 -14.685258 3.578805 16.216404 1.1213568 0.8852571 2.6564217 0.06396186 4.402143 -5.749126 1.5974267 2.3776252 -11.357033 7.7485385 -1.4763179 -0.4122079 -11.166109 12.741775 2.8146243 3.855892 -9.39553 -5.781875 -1.1744782 8.013603 2.5755382 -1.4420657 9.322343 5.141407 16.270786 -8.654272 1.508478 2.8281074 6.346324 -0.48872334 -1.0695221 -1.5001894 8.431945 0.36643255 6.6588354 3.7923646 10.697779 4.5882053 -12.368831 -2.3384266 -3.305624 4.556709 0.86346495 2.4574707 4.796859 10.351856 -9.048532 4.7591896 -7.3103004 -2.4089422 8.040334 -3.8991525 -5.6832128 6.713226 11.396263 11.410497 16.144136 3.5342207 -12.665729 -2.0758755 6.858729 -23.231215 15.523544 16.240055 -7.143361 13.120105 10.816679 -3.1024387 -10.017555 10.607868 20.01489 -1.2846519 7.1953325 0.42460316 20.62234 8.272682 -8.857149 0.66739523 1.2832714 5.870053 21.75905 -18.368113 -7.5268636 18.291254 -15.412041 2.6761277 8.864694 1.9692686 -14.693224 4.1287293 -4.3314834 6.810072 15.967001 15.80202 24.03918 -5.4832373 -19.020844 4.3725705 -10.410903 -6.537088 10.128309 -1.658072 20.966164 11.320279 -11.032187 6.135621 9.476496 15.156901 3.5490518 -0.011798307 -3.1947167 0.5597089 19.254524 10.083223 -10.141741 -9.469244 -4.506915 1.8264128 -10.04625 1.0881135 8.132693 1.9261844 1.7337562 -3.5419526 5.5289993 6.058957 5.3740816 16.457575 0.76411027 0.6308315 0.69658744 6.056021 4.335552 6.699008 2.8361783 1.903407 -5.8759093 -1.2639254 7.0613794 9.110523 5.5762877 -4.652333 -0.55247635 0.19053464 2.9110537 6.7087007 -1.5185729 -0.1554258 0.8913816 -8.5506315 -2.3529418 2.2952588 -6.2945175 -0.7853418 13.698656 -6.883801 -5.16231 3.790188 -4.9816637 9.936621 -18.74117 -4.110564 -9.945843 2.1876276 -2.4828157 6.4070215 3.4244554 4.636174 -3.5262933 -3.5535367 -0.28773335 0.07985358 17.69113 -1.6676115 -10.638013 -4.4384146 -3.145538 -2.631724 2.1525173 -3.7205176 9.397303 3.8452005 -0.5082338 -4.9794397 -3.2298763 6.8074675 7.976578 0.88013226 -3.4658272 4.988411 5.7139187 1.7081056 5.8626914 -15.159922 -9.015978 -0.104809284 -1.0601993 -7.5094323 0.19549462 -4.455559 7.5007625 -1.1782515 5.5040064 -4.114772 10.898695 -4.9989953 -3.9669697 -1.1770618 1.4290656 -0.30812052 10.013596 20.146378 -4.8742833 -9.984076 10.273318 -0.47522837 -2.0923421 -2.6611004 -4.0311975 -2.3013787 13.481906 -0.81851363 -0.19432665 -6.13256 10.634987 6.5169907 8.289995 -2.3489296 15.283514 -2.6981769 5.2721906 -12.584293 1.969942 -1.258585 8.127905 6.6030903	1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as (10Z)-heptadecenoyl. It is a conjugate acid of a 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
91825638	-0.33010936 1.9771796 0.2607935 -4.6815143 1.3353496 -7.5655828 -0.6695905 1.5954841 -3.1734831 1.7635919 3.2827637 -6.4338803 0.46504363 2.5174963 -0.46921152 -3.0305424 -1.4524194 -0.45332858 -9.86303 3.3309796 -4.443322 -6.4406667 -0.08713646 -4.638675 -3.3290877 1.9246137 0.7584265 8.539375 -2.3709946 -7.278985 -1.0184071 -5.582745 -2.5850945 3.3856416 4.339251 5.0123196 -2.4159944 8.377745 0.77991104 6.975708 -3.7408726 -0.83091486 -2.1515622 -1.1921246 -8.600955 0.67984843 2.0999782 0.17297873 -0.023057189 3.1976962 5.567396 0.8351127 4.306891 0.82378215 4.8958807 -2.2818878 2.6926835 0.16035978 -1.3742595 -3.3300822 1.0750697 -6.087088 4.019432 5.243157 -2.7717693 3.1912875 3.699993 0.9709062 3.1274161 -2.5891497 0.6464685 4.0752563 -6.07805 2.2872884 -1.8704457 0.06073667 -5.9378057 2.105007 1.2704426 5.718243 -3.949711 -1.6573477 -2.7189176 4.1322074 3.027086 -3.5728455 1.3532467 3.1306298 5.3930187 -0.027315497 -2.7855122 1.293743 1.779974 1.5267559 -2.2929208 3.3526335 2.2872756 0.29182208 -0.20323756 0.35593098 2.557457 -0.47750294 -1.7175065 -3.0905612 -6.788135 -0.5935546 -3.048727 -3.0918067 0.8693758 6.1376224 -5.095685 -1.9348994 -7.6422243 -0.3762709 2.174748 3.7590222 1.4418459 3.9821553 1.7066993 3.1344836 5.4901495 -1.2271485 -2.8738408 -0.93139327 0.18419465 -10.463765 8.906086 10.549495 -1.348838 3.0560837 6.273194 -2.4957395 -5.1684933 2.6510215 3.2599926 0.7488758 -0.19914943 0.57252985 11.819785 0.81080306 -4.4519205 0.35889256 -1.1873702 3.1001406 8.410282 -8.759368 0.43112516 4.699956 -3.2668033 0.600488 1.5323308 -1.0366647 -10.047132 1.4482093 -0.8383734 2.4039116 4.013781 5.2774053 8.918474 -1.2948205 -6.653324 4.3741064 -1.8666848 -6.305802 1.6522163 -4.7596836 5.3392267 6.1507573 -2.1450071 3.8164332 3.256432 7.1585016 1.9234238 4.8942246 -0.24297218 0.025176093 11.012547 4.528875 -5.6114283 -8.088376 4.1174045 -0.5112863 -4.6585026 -2.580144 4.318018 1.7011939 -7.899199 3.944271 2.383283 5.301454 8.892697 10.219051 1.1121999 -2.6833572 -1.1616168 -0.34917206 2.9243903 4.2723265 2.395984 -0.48221007 -5.27135 -0.72782946 1.9392092 2.6848323 1.7280159 -0.1669395 3.1203055 -0.024857542 4.6039844 3.5097086 -1.0546012 -0.51869714 -0.41262048 -1.5463606 -0.16248268 0.62577474 -3.3096306 -0.45200214 5.6712437 -0.25222325 -1.1435175 5.036209 -3.9396253 3.1644409 -8.589269 -0.730969 -3.1628482 3.2397215 -2.610515 2.350577 5.4854965 3.8206773 -3.95053 -5.0385447 5.3642254 1.4618369 6.430427 -1.0466646 -4.438498 -0.95347893 -0.25413573 2.6129293 1.4431938 -1.8298422 3.1345928 -1.4567912 -1.7032145 1.2807881 -3.2969255 -0.30511552 4.1912827 4.2576995 -1.3692207 0.71321 -0.83971006 -0.2702922 5.2015004 -1.5379509 -0.5327753 -1.5090864 3.5315363 -5.33011 0.8070863 -2.9379702 4.3547764 3.3807514 1.6126887 -2.0842001 4.3328137 -1.9845955 -3.1514988 -0.19231 5.0410895 5.74911 5.112281 2.2067635 -0.547199 -2.227917 -1.010004 -4.7805185 -4.1287026 0.50281566 -0.49192044 1.1566569 3.5179431 1.4836237 3.2261655 -2.4094164 1.6418095 -2.270384 9.079539 2.2870145 4.4575157 -5.449692 0.3623531 -9.208658 -2.2565215 3.1499832 4.5300307 4.0235257	O-3-methylglutaryl-L-carnitine is an O-acyl-L-carnitine that is L-carnitine having a 3-methylglutaryl group as the acyl substituent It is an O-3-methylglutarylcarnitine and an O-acyl-L-carnitine.
16681402	-4.9086885 13.5032425 -2.292389 -4.739512 -1.8068287 -31.333094 -6.317508 4.2475696 13.069702 3.5786755 15.40072 -20.952686 -4.5809526 28.749685 17.897955 1.4762956 18.208261 -1.2413576 -43.86303 16.865265 -8.487015 -24.452574 -5.407331 -13.52905 -6.021018 1.3441616 0.7864547 25.955626 -2.139828 -10.221302 4.3730354 -7.451631 13.634031 18.328173 16.483986 7.2882123 -0.7948054 10.700051 5.582249 -4.6712155 -12.141726 7.1434374 -4.982355 -17.940922 4.9929657 -9.058798 13.326742 -5.48014 6.0711246 28.759857 16.761627 -4.329157 14.399342 10.820183 11.882957 7.3262644 -20.178179 -0.3698677 -7.5621266 -4.433372 -3.0944095 -11.757746 -6.042172 9.91172 -4.660361 -6.447391 9.920236 9.451692 -2.3857505 6.956254 8.996344 -1.4931028 -7.097789 6.505168 -3.744102 -14.856216 -29.440695 30.096853 18.6935 18.76333 -4.998906 -16.83615 -4.87626 2.2512758 4.8179073 -5.3310275 2.4630327 -5.346594 27.941202 -9.228591 -4.463633 -11.481729 -0.98914284 3.0573773 3.5259457 1.6639088 14.485476 4.2320266 -7.055835 -5.6716933 8.260527 -18.575039 -28.114016 -4.9816637 15.964041 5.6612062 -1.8020947 -8.869359 6.9428186 -1.5513293 -11.924993 0.40180826 -1.672652 -1.7463481 24.698215 -12.9291 -2.294202 -2.1301892 13.7025795 19.05354 16.094984 0.7177538 -19.091885 -8.27817 20.514843 -28.098202 25.11806 14.90001 -19.496637 12.542546 3.4625022 5.712012 -27.038307 10.997197 38.706856 17.734234 1.1329583 -7.958185 19.00358 26.698364 -12.785631 -5.120498 -3.175201 10.860191 32.119938 -19.879555 -11.4621105 11.474001 -23.097385 2.7687597 23.457476 -1.7684642 -40.043194 9.280859 -6.104697 12.410614 29.4723 7.9739065 11.971054 -18.422138 -21.652817 4.777109 -8.333489 -8.529273 19.153778 -10.239254 45.315445 17.72608 -15.62614 -12.658396 5.1301236 12.775817 19.15169 -6.7195754 -0.02367831 -0.5551794 15.674583 14.144107 -8.484881 9.192653 -1.3865223 -3.9522119 -28.087551 -10.026856 8.170913 -10.709438 -9.779678 1.592077 1.6468275 3.5704172 12.395562 3.7610364 5.359285 6.685574 -12.991707 3.6088507 11.035116 -7.351012 -0.71481395 -1.3323792 3.1557982 -17.59978 9.679004 17.540707 2.3437905 -2.6168027 -3.29393 -4.373164 10.388637 10.016847 -1.6505297 10.813466 -4.3623786 -8.269421 2.3367343 7.243474 -2.7514813 8.1226 6.38983 -9.737794 6.312082 -16.613483 -11.093651 8.177383 -14.925245 -13.271464 5.416551 -5.2022424 7.936263 -8.730838 14.381909 17.622696 7.2522774 -1.3661798 -8.114492 3.6718478 4.966572 0.9575305 -9.360346 -12.038316 -3.8969002 -15.354798 -14.0940075 0.86003524 11.677934 -2.6256337 8.063933 -5.1771526 -4.5938935 0.12119499 7.147402 17.919937 2.9705508 6.271576 -1.2559577 4.660351 3.8655376 -24.156086 -2.3464642 -6.2919483 -5.575885 -16.820827 -6.4942427 4.9667735 -13.196574 -2.0414062 5.008049 7.022243 7.5017543 8.122108 8.135362 -6.739591 3.6993895 23.970352 27.698526 5.7818594 9.9861555 5.5327473 9.215954 1.8902082 -22.178236 -15.3278675 -11.9743395 13.064137 21.994318 -19.320229 0.78438425 -7.290221 22.19742 5.3019958 3.5217104 -0.789858 28.796093 -4.487897 8.122066 -20.707441 6.2292747 -10.11728 11.7517 13.692958	Ardimerin digallate is a C-glycosyl compound isolated from the whole plants of Ardisia japonica. It is a dimeric lactone that exhibits inhibitory activity against HIV-1 RNAse H. It has a role as a metabolite and an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It is a C-glycosyl compound, a lactone, an aromatic ether and a gallate ester.
145944414	-2.6266084 8.660091 -5.5259137 -5.6507363 -6.7858634 -14.285116 -7.4009995 1.9162214 1.9491953 4.270816 16.246353 -14.41216 0.91872185 18.344479 8.580388 -0.77477926 13.300743 1.0152053 -25.118301 6.1318173 -4.1979628 -14.7257595 -0.12968507 -6.8241987 0.740003 -3.7156916 -0.8031498 22.075962 -4.6195135 -8.493801 1.0371174 -4.8044434 2.686399 9.766072 8.130422 7.137496 -2.4479656 6.402215 -0.37519062 -1.8852088 -3.4193869 4.8502054 1.7219284 -18.143133 -0.07580696 -4.578752 12.298856 -6.472332 2.2800639 11.123818 13.106992 -3.263823 6.1955667 8.147701 -1.010595 7.7308354 -10.88223 -3.503456 -7.292981 -4.2446017 -3.4509177 -4.784905 -4.6641645 11.070005 -8.304435 -0.56121016 7.217331 10.126426 -3.808504 7.037178 2.1019287 2.6278799 -8.26656 0.67165494 -1.6849573 -6.9078164 -13.388034 18.347311 16.658033 18.115152 -2.4012728 -6.1286745 -3.8271885 6.198865 1.2102412 -6.372808 0.5757297 -7.5160475 20.04412 -8.749893 -1.3154078 -8.490834 -6.0996056 2.441048 -1.7654653 8.016585 5.4418654 4.231101 -8.984949 -0.75898063 2.795062 -17.60882 -16.443207 -2.4307137 9.517303 1.2162621 -5.7108784 -10.299811 -1.1848637 2.1504736 -9.979865 -3.7122905 -3.5820892 -3.5469463 15.950078 -6.111367 1.2253094 -2.008501 5.559926 15.613158 5.2435946 2.3850954 -7.790607 -2.922527 15.588013 -15.721322 15.229982 12.080784 -6.3199744 8.287384 6.8831997 2.6376472 -20.43252 2.290803 21.368008 10.581958 -1.1496526 -2.2417872 13.068018 19.296001 -9.772648 -6.0425305 -8.240505 7.6159554 12.908734 -15.235977 -8.805365 2.4701977 -12.565438 -1.2939875 10.019869 -5.426388 -30.335014 6.030986 -1.544554 1.5430815 11.147112 3.510262 0.70332277 -15.135856 -7.3094954 3.7687855 -5.780116 -8.506825 5.1119423 -6.8154697 23.197565 10.625456 -10.422072 -9.906964 -1.3395705 8.683412 8.409668 -1.5954366 -2.873537 -4.9160123 7.9531097 6.987756 -8.805841 2.7111483 4.34096 -2.260616 -18.845505 -3.569407 6.3720417 -4.4836884 -15.670429 10.409376 -1.4360902 3.5457458 10.568956 6.435178 4.184251 -3.2985725 -6.4234543 -4.702923 12.710104 -3.1251876 -1.4139782 1.221678 5.003523 -12.826899 6.5424633 10.822383 3.1241407 2.8919039 3.6651976 -2.2572541 11.796713 6.204668 -1.9835666 8.252371 -3.007619 -4.7480884 6.993627 3.5677457 -0.14558321 5.6544113 0.935539 -0.26436317 2.2410796 -11.906477 -8.936641 -1.080096 -10.585815 -3.7254577 7.7107987 -2.3645966 2.3040235 -3.3935323 11.143041 15.0254345 1.1671174 -5.185531 -2.6429396 2.4894974 -1.043007 -1.8692554 -2.1587002 -11.065947 -2.8666244 -7.3020244 -9.706688 0.6941085 0.2132776 -5.5135136 4.253086 3.6506915 -4.5531316 -1.5741245 5.296179 8.713578 2.3030596 1.7966502 -5.254183 -0.21756753 7.083714 -8.844822 5.927436 -4.171358 -2.8818192 -10.767922 -8.976938 5.3468904 -10.580516 1.7800303 2.2292004 2.7161508 4.9964466 2.7830079 8.679426 -7.614113 -1.533025 24.411282 16.597904 -2.3328304 7.0053787 8.711249 1.8367834 -5.797043 -23.081097 -11.74289 -10.035915 12.12102 9.943884 -10.893626 0.418503 -2.2447715 16.821728 4.326188 5.4853225 -0.34780532 19.773306 -4.20383 -0.907022 -18.011602 4.284249 -4.1460643 6.6907773 10.289003	Julichrome Q6-6 is a member of the class of bianthracenes resulting from the 7,7'-oxidative dimerisation of julichrome Q6. The major species at pH 7.3 It is a member of bianthracenes, an acetate ester, a cyclic ketone, a polyketide and a tertiary alcohol. It derives from a julichrome Q6. It is a conjugate acid of a julichrome Q6-6(1-).
78435478	-1.397836 4.0463514 -0.18976101 -4.8581815 3.109133 -2.8651562 -6.248288 2.698486 -4.535041 2.706997 6.6712756 -7.0786753 0.6575078 4.4941483 2.1045454 -3.6723058 0.47331008 0.33045793 -8.953065 4.6462812 -7.2135363 -3.3254569 -3.2033086 -7.754921 -0.14408359 3.2753572 -1.1571 7.209221 -2.2247317 -5.4610953 0.6018957 -5.2821445 0.956761 5.2801905 3.9700582 4.8539724 0.40369797 7.725242 -1.521411 0.42953816 -3.7375941 -5.3886113 -0.65025645 -4.616485 -2.8711004 -1.0365846 5.7920494 -3.0049 -0.48348606 6.26381 5.2136974 -1.2043822 6.8126497 3.1076467 1.4092815 -2.3596883 -1.0459459 -1.8407624 -5.5581975 -0.86910784 -1.2234119 -1.73363 1.7376571 5.4121165 1.3974133 2.1992068 0.18969618 0.11593969 -2.2096539 2.3342083 -0.16414948 0.6495075 -3.3675046 0.80046356 -3.408717 0.12541449 -0.55201185 5.275991 7.0233803 7.1181197 0.4586587 -1.104067 0.056475297 2.0365262 -1.100704 -2.4160967 2.1315544 1.2268384 8.932727 -0.7027713 -2.4925427 -1.9672763 1.0439951 -0.76481616 0.23386073 3.2223797 -1.8615586 1.8353051 -2.2073095 3.0003805 2.0540247 -1.6847364 -6.28369 -0.9460192 -1.4036422 1.3054553 1.954289 -1.089809 0.6113375 4.864947 -4.493713 -3.9790382 -6.317058 -2.807565 4.9225664 -2.4421926 3.1101143 3.1006014 -0.2814303 7.282614 6.4662843 -1.8375812 -5.301949 0.5839996 5.483241 -8.132399 8.555447 3.9674098 -0.60263926 2.7528937 8.283471 -4.2894773 -7.7599583 5.2724543 5.846993 2.4954486 0.180132 -2.1835349 6.925618 2.2098916 -5.178574 -0.48518685 0.3602609 1.5140679 5.594527 -7.8339314 -2.2630234 5.3616614 -7.8753047 2.2037013 5.841938 -3.0611105 -10.74165 1.7025787 -2.0603027 -1.3462924 5.77025 1.743472 4.0083036 -3.4748783 -2.712117 -1.0713845 -7.202964 -4.545269 7.3836803 -1.687827 7.7599435 6.6358695 -4.0597343 0.41792807 0.27937496 2.031303 4.3378353 -1.3119746 1.3512852 -4.460754 6.1330075 1.6760778 -8.366446 -5.5557675 4.5294943 0.9338416 -2.4324389 -1.9547113 4.219769 -0.7828377 -5.538701 5.0318155 0.8032344 2.3909097 6.7078624 3.5646245 -4.61579 2.0000207 -2.7982872 -0.80335265 1.2014617 -0.47155613 1.1176748 -0.011199787 1.031381 -7.7619824 4.376155 4.06193 -0.12369448 -0.99458206 -1.029202 -0.42735058 2.8986974 2.1492758 -4.503575 5.8511114 4.256608 -1.6497602 2.5033143 1.1342934 -3.7324836 2.0816796 -0.11727177 -2.5196364 2.7909229 -6.3032565 -5.8966126 0.02263008 -9.511112 0.32115048 3.2411835 -4.377391 2.1559749 -1.1735731 1.3991983 5.997034 1.194064 -3.501974 1.2221144 0.2251885 3.52019 0.092603594 -0.5432334 3.5222898 2.084378 -3.5417273 0.81535196 -1.0741646 0.10493674 -0.49106634 3.570288 0.3369896 -5.880992 2.9607565 4.2134166 5.1257086 6.3449316 1.2620791 -3.3903582 -3.9265544 5.3016367 -4.24491 0.0022469908 -5.2316656 2.0099764 -1.7010392 -4.4299126 0.76665914 -1.4839313 1.0711709 0.17841324 0.3963303 5.7357483 3.4758139 2.2838116 -4.945767 2.669571 5.997905 11.091768 -3.8881724 3.202642 4.600054 0.68213207 -2.3110604 -7.358361 -6.465889 -5.265355 4.8035626 7.4341636 -0.6172063 2.6574633 -0.79901856 4.748403 -0.6649681 3.341502 2.9555762 5.879009 -7.3400946 3.2330432 -6.163509 1.1077459 4.2866764 2.0934293 2.5073898	Hydroxychloroquine(2+) is a quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug hydroxychloroquine. It is the major species at pH 7.3. It is a quinolinium ion and a tertiary ammonium ion. It is a conjugate acid of a hydroxychloroquine.
72429	-1.0193015 5.2027965 -3.3810592 -9.9058485 -1.4607466 -11.6282625 -4.5702486 2.9186733 -7.733921 4.7252655 6.4029665 -13.057785 0.598835 -2.428832 -2.3953311 -5.9406767 -0.02608627 -4.269188 -12.504357 3.4606311 -8.835988 -4.498668 -4.1948743 -7.7187443 -5.01484 -0.173497 5.3387747 8.95766 -6.168187 -8.62601 1.6029135 -4.6296077 -3.3288517 7.709787 7.0566306 4.770337 -3.7353609 3.4358351 -1.0406008 9.280867 -1.4952251 -2.0468051 -4.3367386 -1.0552808 -13.328719 -2.5722241 0.11710745 1.7150686 -3.036033 8.774565 7.27474 2.443961 2.232519 5.13276 5.656266 -1.3198394 3.435152 0.92582613 -2.9968925 -5.2728715 0.8134035 -7.1406875 9.18892 7.1878986 -6.5773463 6.83691 8.942587 5.880727 -0.17991565 -0.79259145 2.147695 7.7863045 -12.954803 -0.20939942 -5.8259745 -1.4693457 -6.8989944 0.21058689 3.758532 11.507107 -11.02128 -3.2912755 -7.3214207 10.215796 6.0162907 -6.279189 0.623525 3.661018 10.908814 -0.74501216 -2.8609767 2.0118604 -2.489356 4.427981 -2.4565935 2.9330382 -0.15020007 -0.76610327 -3.9838734 4.9659815 4.6444635 2.52691 -5.4500723 -4.1352324 1.0259616 -3.998898 -3.7041135 1.064976 -1.4288931 7.5334015 -9.553633 -4.474071 -9.912404 2.449372 2.4737778 -3.4234953 2.5867069 6.842995 2.1956947 8.837702 4.337233 0.4392818 -3.652009 1.1360863 2.7867398 -10.942758 13.710095 14.685619 0.047716066 2.7022893 15.442427 -1.2141709 -7.655117 9.767279 3.6185133 -6.79339 -3.3755698 0.05077458 15.447837 0.3735757 -3.2813172 -5.417214 1.0763978 7.306385 10.335244 -14.097439 -2.9720955 7.779125 -10.051885 -2.8619192 0.84400845 -1.697795 -6.245739 5.567377 0.8207157 -3.3154273 5.003084 5.9280105 9.846014 -3.992017 -10.982197 1.564145 -3.546377 -8.976628 4.483619 -5.547957 11.6959095 5.1864653 -5.303654 -1.5278435 -4.7390413 10.271753 1.6215636 2.8743687 -2.0899909 -6.483258 13.161704 12.491583 -14.556945 -19.285233 6.4333 -0.9010617 -4.9058766 3.0062041 7.1903877 4.175751 -4.032299 1.648706 6.5315185 10.145446 10.214134 10.557797 2.467113 -5.4459357 -3.3684502 1.1770401 5.2484202 4.4673343 4.340895 -0.12467174 -4.9468093 -5.5975866 1.6431196 7.65552 -0.8146492 -2.8742657 6.319526 4.341143 6.9315505 4.061318 0.5063853 -0.7563986 0.8710625 -4.3885074 0.7025112 4.5407906 -5.3529105 -0.96967596 4.1601524 0.8292618 -0.6711777 1.8601862 -4.967659 3.3556068 -12.61612 3.6894214 -3.944655 1.0723319 -10.756922 8.93362 -0.89560467 1.767112 -9.822923 -3.3206642 6.1893134 3.7323942 5.4355946 -2.0761697 -2.043276 -1.1987451 1.7869284 3.7420528 2.4580264 -2.7534497 3.484276 -1.8397665 -0.7543714 -0.8202615 -4.257765 4.9912133 8.474615 2.1096647 -0.90394056 7.070599 -2.53039 0.54746836 7.3660192 -3.521479 1.9299144 1.0249088 4.0677357 -6.584022 -3.4656422 -1.6912299 3.2729318 3.3124006 3.2642314 6.9700418 8.020365 -2.681672 -3.9648118 -3.7351394 0.95310843 4.416703 6.192923 -0.61584866 1.5678577 4.357699 0.28086162 -1.0233984 -8.951106 0.8217286 -1.5536773 3.5015028 10.457036 -0.118396655 -0.17213267 1.5671172 4.1041484 -0.2848888 11.650625 -0.73563266 6.302102 -6.4921336 -3.1436975 -9.259851 0.33760482 1.9451879 4.2426643 3.8787117	Leupeptin is a tripeptide composed of N-acetylleucyl, leucyl and argininal residues joined in sequence. It has a role as a serine protease inhibitor, a bacterial metabolite, a cathepsin B inhibitor, a calpain inhibitor and an EC 3.4.21.4 (trypsin) inhibitor. It is a tripeptide and an aldehyde.
46863938	0.9390384 1.8433055 0.57844144 -1.8814946 -0.9448508 -2.9740067 -1.1110864 0.8870161 -1.6740078 1.0992535 1.7175685 -2.6580105 -0.44629374 -0.57868683 -0.9715998 -1.4716462 -0.46568114 -0.5581945 -2.760212 1.3019234 -3.1091623 -2.6984098 -0.14180298 -2.869033 -1.0135171 0.44140232 1.1967951 2.3334863 -0.96814454 -2.551592 -0.4598132 -3.1904616 -1.5853792 2.25433 2.0335512 1.3816925 -0.41414046 2.8366535 -0.38675833 2.8590343 -1.788524 -0.6027942 -0.05938225 -0.14201903 -2.3445516 0.3934262 -0.24711673 0.4552119 -0.19911392 2.422412 2.4125414 1.1074092 1.4965826 1.7737497 0.9475123 -0.23865551 1.7963393 -0.004515186 -1.1186942 -1.0842866 0.6191934 -2.8501508 1.4610344 2.5027404 0.34636497 0.06732911 1.8255725 -0.40838137 0.5511448 -0.09327659 0.46829498 1.345147 -2.382648 -0.13321666 -1.7214073 -0.015668891 -0.9226103 0.7530244 0.31115392 1.0350763 -1.723407 -1.4049131 -0.4973395 1.3059472 1.3670871 -1.8478389 0.34823155 1.4951408 1.9297266 0.20961957 -0.30918616 1.1663309 -0.77133876 0.35554385 -0.47442427 1.6605648 0.072624326 0.26692197 -0.31248716 -0.35041648 1.5033318 -0.51781017 -1.7456766 -1.8792299 -1.3128777 -0.12624249 -1.0815847 0.48248684 -0.5386347 1.5437391 -1.5432366 -1.1767205 -2.7859938 -0.30712557 0.9751416 -0.03633114 0.49650544 1.4704933 1.3008473 1.2558352 2.389842 -0.23116267 -1.7376091 -0.75576127 0.3122139 -1.6730622 2.2818878 3.0414484 -0.59737784 0.4985875 2.9800274 -0.6036476 -2.4879763 1.5881531 1.6844877 -0.6500998 0.19116873 -0.030251354 4.41454 -0.055200167 -1.5849171 -0.7113509 -1.4349217 1.951557 3.0270696 -3.346185 0.28365907 1.479365 -0.35549822 1.0048254 -0.2275325 0.092174426 -3.502261 0.07463005 0.024976343 -0.004732876 2.5482666 1.9706727 2.5787666 -0.5888097 -3.3326843 0.70486295 -0.65050924 -2.400392 1.2246733 -1.9005083 2.9223547 1.2236286 -1.919901 1.388218 0.062341034 2.7766507 0.82540965 0.6900284 -0.7519068 0.18642631 2.932286 2.658125 -0.90424967 -3.91024 1.283179 0.04732325 -2.3056471 0.7768822 1.5246214 -0.20007697 -2.1655183 1.2644725 1.5828593 2.3466969 1.8894303 3.626553 -0.36156163 0.473665 -0.7380004 0.49413782 1.7761626 1.0538148 0.16695192 -0.592963 -1.3287601 -0.5364904 1.1457057 2.2681162 0.13353792 -0.73395383 0.74672866 0.17661154 1.3189915 1.7497137 0.20583273 -0.40156284 0.5883353 -0.52533877 0.62586707 -0.27549142 -1.9207727 -1.9859594 0.7887837 -0.5305531 -0.38585022 1.0351312 -0.76711285 2.1362581 -4.3797584 -0.057608142 -0.54987717 1.4396265 -1.9405079 0.7912497 0.29633516 1.0827187 -0.8721153 -1.647789 2.3630915 -0.09257212 2.7223058 -0.7817541 -1.2407562 -0.55788076 0.77506554 0.56594956 0.91897875 -1.0939335 2.7413986 -0.24179462 -0.4877617 0.483918 -1.8133357 0.13096488 2.6294434 1.2372636 -0.89034235 0.901103 -0.71116996 -0.642 2.289789 -0.67786086 -0.466753 -0.48355147 1.5861707 -1.7197542 0.49467802 -1.1537191 0.8356919 1.4637399 0.32093188 -0.71481526 2.638672 -0.82514805 0.27580357 -0.5177277 1.0954893 1.250633 1.9183152 0.78267705 0.4203806 -1.0349001 0.097349584 -0.8247615 -1.8140697 0.5307859 0.022498965 0.3644549 2.7113798 0.23695245 0.8158426 -0.48596045 1.055155 -0.6488615 3.551515 0.8348851 2.2422235 -2.4212062 -0.6145173 -3.719677 -0.72428197 0.38406393 1.3393868 1.7464948	(S)-3-hydroxypentanoate is a 3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (S)-3-hydroxypentanoic acid. The major species at pH 7.3. It is a short-chain fatty acid anion and a 3-hydroxy fatty acid anion. It is a conjugate base of a (S)-3-hydroxypentanoic acid. It is an enantiomer of a (R)-3-hydroxypentanoate.
91530202	-2.3201044 4.1444316 -3.2773166 -1.5902156 1.332544 -5.313505 -4.4281635 1.908363 -1.1730769 -2.2008162 3.9791665 -5.39567 0.42545992 4.3140254 1.0335605 0.34787107 1.7393231 1.3486128 -10.990463 5.0571766 -5.4779496 -4.1654963 0.11842055 -4.8605843 -0.08490865 0.4913751 -1.2164967 4.5807705 -1.3553352 -2.9187868 -1.7184032 -2.7211733 6.2900515 3.8050568 1.1550543 4.927346 1.2222605 2.0996203 1.0193632 1.982727 -2.1113214 -1.3825233 -0.2333822 -4.5173526 -3.0630693 -1.0674762 4.029002 -2.356689 -1.4138477 2.8905797 3.1593366 1.3872163 3.6096654 3.508119 1.4976492 0.44343954 -3.0257564 -3.0505173 -4.301578 -1.9565423 -2.221083 0.055190086 2.3509889 3.616171 -3.505935 3.2549937 0.5362661 3.5400448 -1.5874083 2.8444483 1.1935066 4.823045 -1.8259705 -2.0841835 -1.8823029 -0.10466848 -1.3840334 3.0394397 5.660303 7.7267704 -0.12093471 -2.2608123 0.16531074 1.2051069 -0.61486083 -1.3295256 1.0373197 1.3950465 4.8700233 -0.4122907 -0.6724366 -2.0469184 -0.58502996 2.0329568 -0.7527872 2.6998224 -1.8082061 1.2064304 -6.524725 0.082409576 1.8403258 -0.65443796 -5.9550514 -3.215969 2.5992174 -1.3489214 1.8561754 -1.0632945 -0.096492395 0.9225517 -0.31226546 -5.584396 -3.558788 -2.0999172 3.0826197 -3.3336976 4.634206 2.4879835 1.3034112 4.9590063 1.362824 -2.9382803 -5.7663283 -0.34076416 3.7596848 -2.6028109 4.4602027 3.790919 -0.0075263185 1.2219044 6.3070993 -0.5794978 -7.0296545 4.3695154 7.758961 1.9296362 -1.2691935 -3.5004168 5.096087 4.2811327 -0.7307607 -0.6692987 0.58779174 3.3506157 7.2929893 -7.1796727 -2.583546 3.4186811 -6.0929847 0.8469315 4.895192 -1.2298192 -9.054862 0.5369815 0.12531531 0.40915996 7.462157 0.23913443 -0.87479484 -4.589448 -1.2677783 0.7107418 -3.4408963 -4.3289037 2.845011 -6.531517 9.342397 3.3543847 -2.4366708 -1.7251083 -3.5468588 1.1659575 5.4809766 -3.2343218 2.1872835 -3.0812197 4.852811 -0.9944396 -3.8317962 -3.2959118 6.387788 -1.5004822 -4.039245 -2.3779333 6.1258388 0.62887 -5.888831 2.1951811 0.29268602 -0.19937742 8.348242 2.061944 0.5743675 -2.878399 -4.8619637 0.16084555 1.8974164 -2.5015206 -1.7859128 -3.5238366 0.68472886 -8.037018 3.099623 -0.18213539 0.32054883 1.41916 0.69099844 -1.2808902 5.4152055 1.2985592 -2.6124804 6.6630464 2.3753753 0.8571878 5.178228 0.66295457 -3.7740383 0.87864625 -0.51673436 -1.1124194 1.5669141 -4.442483 -3.9611614 -0.14141512 -5.931342 -0.20338413 1.3074828 -5.723337 1.5031755 -1.535288 2.153046 6.171306 0.66688794 -1.175887 -1.054 0.22617795 1.6680568 0.018097356 -0.35430762 2.2603347 0.9753009 -5.377771 -1.6509753 1.5968846 -0.78093183 -2.776715 2.7367566 0.7582871 -3.768653 1.5475509 2.3570943 3.921556 0.9139975 -0.38023174 -5.563694 -0.9997541 4.9840174 -4.8355517 3.042769 -3.4021776 -0.62999314 -2.5754285 -2.7480457 2.7324274 -4.1418405 -0.9525783 1.7826866 1.2339344 1.9585731 0.77036136 1.720312 -1.8879496 1.284982 7.654606 8.332607 -4.106818 2.2435765 3.7398982 -2.812502 -2.1201913 -6.2389045 -5.685803 -3.8881972 4.502688 2.7823963 -2.3393192 3.0586073 0.37212142 3.2766874 -2.7690187 3.9572136 1.5178584 3.3258162 -4.689184 2.093109 -0.6186048 1.6409459 2.8762953 1.1824982 2.0073009	6,7-dichloro-L-tryptophan is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogens at positions 6 and 7 on the indole ring have been replaced by chlorines. It is a L-tryptophan derivative, a non-proteinogenic L-alpha-amino acid and an organochlorine compound. It is a tautomer of a 6,7-dichloro-L-tryptophan zwitterion.
86289363	-1.2894944 3.6318476 -1.9159126 -3.2786245 0.50481683 -8.245998 -6.2768955 4.069187 -1.9723775 1.8221304 6.49223 -7.795038 0.45603102 8.806168 5.571836 -2.114236 4.260014 0.9623432 -9.999309 3.299616 -4.422881 -6.235647 -0.24250896 -6.1009727 1.901216 -0.41143975 -1.203074 6.2539835 -2.9332578 -3.615231 -1.5699921 -0.5420351 4.0578957 2.1552804 0.27654624 3.8704607 0.40850937 2.2022998 0.3407162 -0.7099296 -0.98920107 1.0446563 0.5322534 -6.995873 2.759995 -1.9177829 7.700084 -3.5295348 0.1364846 5.082378 5.958105 0.17552775 3.0124648 4.6312137 -2.483663 1.2102917 -6.1985564 -6.1200953 -3.381723 0.4962477 -2.7342944 -1.2939032 -2.5057604 -1.0363748 -1.5776331 0.9169062 1.4057369 2.1598403 -2.5591457 4.5144124 2.420323 -0.286865 0.25039822 0.5148262 -2.601809 -4.7640576 -6.068754 9.239222 8.259404 7.608415 2.0036635 -5.16118 0.2220723 -0.28742877 0.34152058 -0.33044514 0.65639985 -1.558428 8.187957 -3.7963247 -1.3647331 -6.7811737 -2.0147386 -0.81856203 1.1609138 0.41273385 1.1881651 0.21211165 -5.9122634 0.8407079 -2.694093 -7.187107 -6.990623 -2.668248 6.2825627 0.8101139 0.4089663 -4.530064 2.5858963 -1.747942 -3.7919123 -2.2394097 -2.5265791 -0.78204095 7.993269 -4.452341 2.126387 -1.9933648 2.6441882 7.7287726 4.0807257 -0.94982904 -5.325654 -2.5141056 8.398545 -5.8240156 3.906587 6.4177513 -1.7742127 1.3139558 3.5962465 1.1185919 -6.64742 0.062480137 9.558421 5.5797944 -1.6362084 -5.8013444 2.066825 7.1776047 -2.867557 -1.7199284 -2.313875 5.5306396 9.5067625 -6.22686 -1.1480095 0.56384695 -5.9361973 0.096205175 9.639613 -3.5346959 -13.050775 2.128871 -2.6441464 0.6046256 5.567496 0.24243727 -0.8438538 -8.0540285 -1.0945511 -0.17611209 -2.0951064 -3.1044705 8.6705 -3.026741 10.056587 3.3159227 -2.748804 -4.7924423 -0.34772214 0.67807865 6.593734 -2.6420188 1.6661185 -2.4646103 4.194694 0.31215206 -3.4152637 3.236863 5.530193 -2.1311913 -8.886967 -3.4283078 2.4033115 -1.2680745 -5.907995 3.6136577 -1.4512112 0.6095867 5.9003735 -1.993836 0.28048646 1.2020361 -7.4387603 -2.7835174 5.1549397 -2.0533247 -2.9035926 -2.0459714 0.8108717 -9.833334 1.6795858 3.564161 -0.49593827 0.6669024 -0.4041615 -2.3795834 5.7761693 1.8107326 -1.4536192 7.092963 1.2567198 0.25678396 5.1149154 0.9674105 -0.9067339 3.4682755 -1.6486114 -3.5622122 1.4243902 -8.901929 -6.2092304 -3.631267 -5.465129 -0.021162987 8.636648 -3.6065814 1.9968973 -5.5218616 2.5715587 8.883353 4.0638795 -2.0858989 -4.2697296 -1.268765 -3.326248 1.6541357 2.5008779 -2.7293873 0.9780199 -6.5831833 -5.972171 0.7882497 1.5213234 -3.3373854 3.9645712 0.7339423 -3.5997062 1.6146445 2.0898743 5.53211 2.9897583 -0.36286613 -4.2418146 -1.1504178 3.0832293 -4.4748664 1.159652 -7.7605243 -0.004498181 -5.208395 -4.802543 5.9850345 -7.794934 -0.6217979 -1.9443865 1.004588 -0.08054516 5.0222273 3.174119 -1.5322869 0.28058696 10.306569 10.421706 -2.1727195 4.4933486 4.935326 1.0202008 -0.5740086 -7.916222 -7.5066867 -4.1553545 7.505919 4.719701 -5.1118426 3.0462534 -0.21463612 7.3482842 2.1943889 0.98668605 1.9169475 6.6483955 -2.1864853 2.5298133 -4.941411 3.202829 -1.3356802 1.8067267 4.570212	2'-hydroxydaidzein(1-) is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxydaidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an anti-inflammatory agent. It is a conjugate base of a 2'-hydroxydaidzein.
51041528	7.1613736 6.627767 -0.7655565 -5.68176 -9.7912 -8.989757 -3.575852 -0.690916 3.1712952 11.47355 9.169897 -10.745845 -1.6135983 11.229886 2.024554 -0.33354464 14.302773 -4.927738 -13.775931 5.953214 -7.0778885 -16.22703 -11.209955 -2.8266566 -12.88101 2.4768312 2.421626 20.279263 -1.810941 -8.478221 2.5837653 0.6241694 -3.540496 8.294168 15.2860365 0.2593609 -3.2723248 7.767134 -5.4626107 2.5876958 -6.913544 4.6004844 14.4074745 -4.683252 -5.7639384 -2.6882505 0.30214906 0.72361827 -3.5311124 6.630822 9.15369 -6.727783 4.785021 2.7174776 6.0585823 9.87174 -0.4084847 10.902395 -1.2196822 -2.4351861 8.914242 -12.222924 -0.90712166 20.344988 -6.4764624 -1.3202199 6.5890474 2.9055977 5.38555 -5.1974716 -5.3844714 3.6367493 -14.154999 -0.9127187 3.6441827 -4.6131673 -5.689254 13.34031 5.0483303 7.3463106 -8.429894 -3.3662684 -1.6242409 11.132164 4.598834 -9.9251175 5.487255 -3.7892299 16.5766 -2.6223266 4.9109106 -1.7729756 -4.6902804 4.126543 -3.030094 7.251356 2.1063962 2.573915 -7.2239833 -4.066072 5.596959 -9.370012 -10.648946 -1.0519993 4.5800877 7.1598053 -11.296835 -9.376945 -4.033203 13.051104 -10.08027 4.0386496 1.677619 -0.2859035 9.822699 -7.1005483 -1.1010095 0.41128713 9.2784 11.969812 4.455318 6.0100865 -6.117508 -3.2034492 9.421507 -16.12632 13.460644 8.465851 -5.734004 9.765809 3.8447652 2.6767745 -16.221186 5.4137745 13.619872 2.9920378 3.7057798 3.7629583 18.72104 7.3428683 -9.403933 -0.9376932 1.2960051 7.773114 5.96673 -15.280115 -8.471167 6.9389915 -6.4507785 -0.048525006 -7.594662 -1.4678159 -11.618583 5.6461577 9.424034 -0.5430169 7.9308167 9.57881 12.967239 -3.7408547 -10.475392 3.0285172 -6.2323265 -7.5564737 -14.538982 -0.6001656 15.6145735 5.6579976 -10.658502 -2.8218102 1.910779 11.513035 0.0595698 2.7184668 -5.012297 -4.6020703 6.162238 14.517418 -6.6574726 -3.6668475 -3.5300362 4.555003 -11.436883 1.7042129 8.173544 2.0166311 -7.4331026 1.656538 6.362395 4.4873867 10.480767 10.225549 6.3225603 -8.949946 5.933344 2.5499718 11.969546 1.0020164 3.850697 4.4955454 0.54556406 4.557703 7.968384 12.567853 4.93413 2.776129 9.422486 -0.42697343 6.0136137 8.214522 2.8027697 -3.9104357 -9.948155 -10.5014925 2.950742 3.3244343 -1.2228011 -4.927599 6.213985 4.0164723 4.2022586 -2.1430645 -7.607097 2.9501207 -5.422768 -9.467245 -7.1560426 7.237762 -0.6837528 11.668111 1.5168232 2.3204203 2.1524975 -4.550862 5.0123186 4.5787764 5.8778715 -0.7685961 -6.1734185 -12.842797 -5.225938 2.499607 -4.9910164 1.7399528 -4.892378 -2.7611444 -3.5868683 4.6879315 -6.3537807 -6.1886015 4.828969 2.2974532 -4.4391785 4.1960087 0.4948359 9.884059 5.408696 -5.91675 2.2562413 2.944863 -8.149317 -0.92415965 -5.1089373 -0.51318264 -3.451491 -3.4431725 3.657254 -1.0008693 8.508348 -6.2862544 -1.4591327 -2.2346725 -3.9732192 11.894612 10.652479 -0.2751512 -4.022269 1.4867278 -2.4748542 -6.2500796 -14.674493 -2.5094094 -2.2000062 1.1882777 1.9959857 -8.935007 -13.055119 -1.4649477 11.9431305 4.750545 10.418138 -3.6169164 18.996084 1.904316 -7.4262877 -19.929506 0.39573288 -4.2390933 6.501294 7.9562106	Combretic acid B is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-en-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 24. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of a cycloartane.
72551499	10.169313 29.449991 6.014474 -15.02936 7.232183 -31.399475 -9.411931 18.398209 -7.8555713 21.631088 29.597572 -24.547852 3.2037356 8.580679 7.029707 -12.217193 10.32012 9.197232 -47.822617 16.095669 -22.412317 -19.625591 -16.844465 -31.5552 -22.53456 16.942987 6.2211747 32.515213 -14.2926445 -20.44101 1.6801009 -7.875692 -1.746411 21.652472 35.89859 18.047796 0.21722928 35.39993 -2.131757 11.905838 -11.148303 -14.371179 -8.296847 -9.36497 -32.144676 2.1891239 4.946781 4.0732636 -5.4303913 18.509493 31.674614 8.363056 22.168907 18.782343 23.130133 -15.724734 1.7712201 0.69140524 -6.6755104 -19.1496 3.7809672 -28.067244 11.082339 35.197445 2.8048415 -0.04596334 6.7864804 0.8691161 10.731952 -7.9234047 4.4063263 3.0813625 -25.510214 15.26787 -2.3127246 7.8338685 -19.630812 21.150177 10.702283 9.284178 -16.477613 -8.282619 3.22465 23.705908 5.8035707 -4.1610703 13.4334345 6.777295 33.37587 -22.085669 -0.4404537 4.830324 19.128933 -1.0916485 -7.7633843 -2.6321406 12.718667 -1.6853665 10.503661 12.70278 17.783346 13.466799 -19.679773 -3.261804 -13.247605 6.702656 1.5175829 4.050212 14.397527 33.959435 -24.877665 1.2164947 -27.126486 -8.491751 13.675076 -1.528759 -12.436914 12.439803 23.077055 27.393118 37.26453 2.144597 -25.636576 0.6119768 22.786013 -47.32929 40.551586 34.290253 -9.589502 33.84188 29.127987 -11.79148 -23.301424 23.36312 37.772892 -7.231173 14.392986 2.0270503 43.796444 18.486639 -8.908036 -5.008305 8.658053 23.21159 41.34461 -44.689262 -13.221065 41.58206 -35.790543 3.133582 17.392302 -2.6002104 -36.15688 8.446034 -14.195581 10.276465 22.20869 34.810738 44.86936 -14.698392 -27.788345 8.197045 -26.373598 -18.290245 22.787153 -7.324257 34.251118 26.791637 -19.551155 7.3551435 8.035197 23.114548 10.869073 -2.7175214 0.22927287 -3.9103072 42.70555 13.679672 -16.817673 -16.419067 1.878075 1.4188777 -12.937405 -1.9704235 26.836086 6.65487 -6.8560615 -6.163554 11.624337 10.9330845 17.981558 28.50347 1.6303079 -6.6231775 -2.0131767 15.22381 8.600943 4.3824706 6.8297343 2.0702815 -11.155003 -8.843351 16.284834 15.891757 9.130243 -7.9294558 3.3173292 -9.730759 14.661077 9.621549 -1.2982047 7.1198087 11.73882 -11.156164 3.9990134 7.4408937 -7.9448695 0.5334927 22.729607 -9.341801 -9.897914 4.473197 -15.687376 13.502243 -43.181183 -3.4136298 -17.911612 -0.5857852 -7.1495633 9.191983 4.7717705 15.140639 -10.730244 -13.004574 2.875181 2.0469046 34.001823 -5.99584 -14.322037 -10.57041 2.2549527 -3.9862452 2.8979309 -9.449798 14.035073 6.541746 -0.36981016 -10.640969 -10.320961 16.431824 26.260725 9.414535 3.3545663 4.850279 2.2895923 0.50144255 17.278765 -27.410942 -19.327864 -10.192558 1.9361432 -16.861864 -8.485355 -9.441787 11.931979 -2.3026862 16.298313 -6.2501955 21.961597 -10.396675 -8.758813 1.0786911 10.928346 0.53121674 19.307238 25.80641 -7.1666408 -13.981047 13.38358 -6.083453 -8.531945 -0.5346016 -13.266264 2.0504653 24.222784 1.2799687 2.19181 -11.082469 18.803629 5.4236984 21.094013 -1.3898311 22.381744 -6.856109 8.8172455 -22.545034 4.137482 8.885991 9.143272 11.548487	(3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA(4-).
135269	-0.5927998 4.0125213 -0.47437683 -2.5318425 -0.25258338 -4.8313456 -3.7534726 2.8976076 -2.5030143 1.5553691 3.2063801 -4.13194 0.91766626 1.2676202 1.5236039 -2.419533 1.8115797 0.84434086 -6.1109457 2.732092 -2.734688 -2.2585776 0.9236006 -5.70151 -0.12944628 -0.4876141 -0.30101496 4.261635 -2.4923759 -4.580291 -0.72644424 -2.5146968 1.0964231 3.549995 1.1784893 4.06747 0.9230234 4.106742 0.37784663 3.1822546 -2.8527272 1.5797105 1.1515092 -3.2022758 -3.5492222 -1.0207084 2.6866136 -0.4077074 -0.8892792 2.7773077 5.522185 0.66491115 2.0504403 3.3497574 0.45521837 -1.5805228 -0.75412154 -3.2962356 -2.2443516 -0.53258336 -0.83278733 -2.664404 -0.19005018 3.9350867 -0.7885145 2.2422554 0.09645409 -0.4715317 0.86636555 1.5137936 0.9072195 1.941978 -3.4325428 1.2650149 -1.8887709 -1.0201677 -3.884174 3.6197958 3.1200337 3.771839 -0.5790647 -2.72862 0.39215213 2.0310667 0.02844489 -1.4976293 -0.20931976 0.1219843 5.1217504 -1.6346205 -0.18409961 -1.3276002 1.145916 1.9576098 0.7711414 0.51793003 2.0752277 -1.2466639 -1.7412024 -0.16071986 -0.24620798 -1.5509531 -3.6806118 -1.828469 -0.9404502 1.5957379 -0.29675627 -3.2911022 0.89126575 2.5446713 -1.1742743 -1.6250422 -4.159599 -1.3973017 1.9239012 -0.72655076 2.0005755 2.6950064 1.5855 3.8081274 2.7383091 -0.3334468 -2.7137365 -1.6123339 4.0599427 -5.7688503 4.5582795 4.6964955 0.32511443 1.8106551 5.1242704 -0.07794356 -5.6844726 3.0032728 4.6857524 2.0953882 -0.8244447 -1.7472086 4.5058546 3.784481 -2.4036577 -0.34012672 -1.9795549 2.4079697 7.3241124 -7.1622286 -1.5854956 2.2219307 -3.605118 2.3408585 3.8680933 -2.350576 -7.3389993 1.2568946 -0.47105175 0.97676325 4.043405 1.4145657 4.4390354 -4.112603 -5.055123 -0.19685566 -2.9328277 -2.357694 3.5146284 -2.5021634 6.7796173 4.3936243 -4.3572955 -0.015159526 1.6539224 1.7847776 2.8597052 0.90461844 1.2597002 -1.0056871 5.724196 3.0149465 -5.065681 -3.1716692 4.5978484 -0.73084676 -4.5130525 0.68865556 3.1626642 1.0137875 -4.692739 1.5986198 -0.18104528 1.9645451 3.1892338 1.8870186 0.6863606 -0.92289746 -2.7951314 -1.3746616 3.1457384 1.7668505 0.25530916 -0.1767478 -2.373162 -3.7946358 1.1350138 3.6498737 -0.16716267 -0.68741417 1.7229247 -0.46480694 3.2683916 3.6000967 -1.9280263 2.9339557 1.7179097 -1.4967327 4.302701 0.16733554 -3.8087683 -0.49871874 2.883467 -1.9082432 -0.009080872 -0.3425838 -5.715458 0.9545074 -7.482926 0.85396653 1.5729897 0.83063877 -1.3317268 -0.6154273 2.005227 5.1875834 -1.4010228 -2.9822621 -0.4587494 1.3877745 1.7109942 -0.40970814 -1.6056919 -0.34819347 -0.2915086 -1.3725064 -0.4079081 0.4386413 -0.12885582 -2.8319268 2.6918542 0.21548048 -3.574457 2.3304193 2.93687 2.4300928 0.7327677 -1.2369224 -1.6758665 -0.6903374 3.464051 -3.1344044 -0.13329527 -3.8295069 0.2568464 -3.1246884 -2.9148643 -0.49007133 -1.6818562 -0.5001046 -0.8932274 -0.54125684 2.1534348 0.86847514 0.6906414 -1.5606494 2.6491694 5.681566 4.728662 -0.7190936 0.13642113 1.0727056 0.95014554 -1.2661397 -5.0172124 -2.7102814 -2.2267678 2.1311324 3.2574036 -0.458503 3.6109703 -2.0024657 3.2636662 0.45358148 4.5765533 1.0060123 4.6076217 -1.8765924 1.6452551 -3.95738 1.5994829 -0.2429435 1.9366117 4.1375375	Valerylsalicylic acid is a valerate ester that is salicylic acid in which the phenolic hydrogen is replaced by a valeryl (pentanoyl) group. It has a role as a cyclooxygenase 1 inhibitor. It is a member of benzoic acids, a valerate ester and a member of salicylates. It derives from a salicylic acid.
86290010	10.838533 23.79872 5.793882 -13.018225 -5.4103303 -15.064022 -17.066442 1.5922182 -23.849613 19.118746 36.673634 -12.516157 11.551517 5.0440474 5.548494 -8.521896 14.180789 16.383333 -28.441975 7.233052 -1.5881251 -1.4291162 1.9361787 -17.631641 -15.676083 10.711719 3.54693 27.30967 -11.73597 -14.403083 -0.29091123 -14.493373 -12.528284 8.300375 35.544342 17.561113 1.7766063 21.07084 0.5656953 11.584024 4.363374 -21.67872 -7.2388964 -7.028715 -19.871157 8.175502 2.019448 4.1316705 -9.543666 8.634218 24.865734 13.980474 18.973734 13.905207 8.791445 -13.87576 -5.272788 2.2124958 -2.9565325 -10.823623 2.0792003 -22.551702 -2.858537 28.94845 6.9795394 4.0788527 7.551787 -0.88318366 15.027795 -25.732567 10.770396 -3.5969448 -11.007735 3.105362 -2.6212487 9.934885 -11.0989895 21.68608 11.957407 7.357318 -7.7468543 2.3707008 6.0623507 25.15255 5.5634613 -0.9016671 -1.7287567 0.37680063 26.270779 -22.110525 5.292125 5.385597 20.96088 -8.5065565 -9.054209 -1.5841497 2.1758516 1.9874711 5.7330165 8.715756 11.962617 2.7487829 -13.226578 -2.8319514 -21.848476 11.509063 -1.1434875 -0.6204722 12.076867 18.936638 -12.095335 -0.6285767 -27.357718 -12.039882 -0.5879311 10.042065 -22.8005 17.413544 17.26506 18.801111 36.144184 -1.7573552 8.273345 2.4921308 26.546526 -48.016262 25.876896 35.640804 -11.9268055 29.559576 23.081503 -18.251423 -11.951246 7.8490543 22.465212 -9.537519 10.763957 -0.5956384 26.47072 13.473159 -4.8376575 -1.5321507 7.019823 10.111305 21.907347 -36.558987 -6.422274 26.379105 -19.048347 -3.4894707 -1.257216 -3.573866 -26.006495 2.7094915 -5.059654 4.813505 -0.63215554 22.240414 35.17112 -9.630532 -25.932411 15.494401 -3.9509735 -11.633375 24.063618 1.7860594 5.665615 24.553535 -11.272993 13.468202 2.0852892 17.647547 -0.995777 9.005293 0.0656497 5.2833414 29.262398 6.3917227 -11.731552 -9.449556 -0.48743528 8.625096 -10.402492 -1.5806235 16.3982 3.4482312 -8.344931 -3.766622 11.068243 15.236393 3.1984668 26.97939 5.1883874 -3.798594 6.507524 13.059208 18.233719 9.016585 11.339864 7.5597725 -1.5834558 4.4343963 6.7208567 0.33595696 11.708757 -9.492986 2.2462616 -12.568818 8.697855 -4.3991513 -10.813119 6.0558405 18.202671 -21.880486 7.607676 -8.239527 7.6455383 -17.680677 17.241983 -9.027476 -10.834846 23.655119 -16.33273 8.730858 -38.64406 12.0685625 -20.562323 -5.6271086 -11.831113 10.994324 15.546529 6.5510073 -1.1308067 -15.500321 9.031136 1.3959137 27.525484 -9.520106 -21.152552 -16.906961 -4.956444 -1.7891327 4.7832794 -7.7506022 -0.053104863 11.874201 -7.1615496 3.1485708 -7.5393887 31.984138 21.791304 4.878873 -2.528903 1.5155878 12.7141075 -13.198774 23.275448 -6.6064963 -21.69879 -13.510599 13.7502165 -10.143961 -8.76644 -11.0960865 7.5891647 3.2241106 15.872652 -8.377609 20.921835 -7.1323147 -12.380429 -2.828324 0.9611678 3.7138646 -2.8595288 34.35992 -0.41956443 1.7551829 20.810299 -9.709904 -13.848283 15.574133 -11.48992 7.3827863 17.93945 20.717735 4.92887 -16.718357 15.189109 17.466593 11.104408 4.619915 12.959976 -4.24176 13.316758 -0.7412513 2.9249928 3.842324 0.52555364 4.1732354	1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)]-docosahexaenoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate.
5280760	-1.3674171 3.3248677 -4.730426 -13.010069 -6.5385475 -6.367689 -6.3312397 7.120395 -5.279007 10.709239 10.8994055 -10.360585 9.434057 8.034266 8.766883 -8.677654 8.854852 0.91449034 -20.386227 -6.7375784 -0.015896052 -10.151693 -4.050103 -15.913314 -2.9486558 -2.2645557 4.4309015 24.664024 -8.208103 -9.571556 -2.5096827 -1.8384925 5.8695807 4.793732 11.564684 8.810973 -0.03881284 7.2603383 1.5386074 0.277536 6.7871604 -4.0271497 -0.18290937 -13.106978 -9.698442 3.835077 3.2817698 1.1092641 -1.2060767 10.917807 11.671014 -4.8281775 12.413328 14.091989 6.7024055 -2.858464 -8.162011 -5.839924 -2.0993028 -9.626222 5.6185017 -10.410801 0.5970245 14.456087 -6.9394884 4.7333198 4.748562 -3.842802 9.418758 2.784252 9.30483 4.6519985 -14.952503 2.46318 -6.1766834 -1.2415025 -11.30247 6.4589357 9.691791 -3.2332654 -7.551938 -1.8787869 -4.3661933 5.7837915 3.4396253 -0.66881186 0.12775946 -4.356869 12.075051 -3.4586005 -2.207717 2.6991746 12.370088 2.359901 1.5352811 0.028387096 8.114003 0.18919912 0.72419333 -2.6541665 3.9509826 -4.958817 -13.654889 -6.813411 -3.9014359 6.419489 -2.0046415 -3.5318408 8.083453 4.061197 -5.0764914 2.7182953 -15.789448 -2.9010036 -2.2466166 -7.5560446 -4.214762 4.970934 8.148471 19.886015 12.872999 1.7059723 10.96169 4.0614576 5.2527184 -21.094456 13.080019 13.774753 -4.404627 11.879238 9.52329 -1.7413263 -16.551832 7.4285636 15.8479 -0.31743956 -3.6440215 2.7537608 27.095215 15.662249 -12.124788 -0.8370509 -3.0361214 11.148063 11.2273655 -34.507645 -5.031524 3.1465936 -21.433687 3.818315 -4.5761514 -2.7703023 -26.198109 10.47918 4.864561 -1.4503443 11.380285 15.856348 20.666483 -11.315245 -20.923735 4.923846 -2.4997058 -14.034904 7.4707313 -3.6610856 6.1377683 15.573284 -10.5522995 1.281042 4.821499 13.590996 1.4966455 4.841567 -7.222551 -4.253713 17.289093 13.458256 -9.978172 -7.17958 3.5644 -1.3053182 -14.539958 -2.6379309 13.710026 2.9110475 -10.228239 2.5613313 0.35042796 4.909833 3.3844554 16.21701 6.300185 -4.2333374 -1.7788153 1.8209585 11.554955 0.24686196 3.104716 4.9195437 -0.9269188 -2.9130278 7.163068 8.267307 -3.734596 -4.396358 4.9511776 -7.0596414 6.3437896 1.6341134 -9.837242 8.843048 1.1677635 -13.756033 9.025142 -3.756279 2.5247614 -0.60856783 11.468244 -4.9429874 0.9068209 11.387949 -13.20442 6.627002 -20.078224 8.646512 -2.7993846 3.4784842 -0.18472153 1.641412 3.8861895 6.69159 -5.9998484 -9.507622 3.3400936 2.7081165 3.428666 -7.191426 -5.9384093 -12.000011 -1.9494548 3.0386963 -1.9427685 -4.46553 -3.0887175 3.5158603 1.872185 0.32852963 -6.373768 12.888731 5.769185 1.9382422 1.7365724 2.351394 0.29374024 -5.5099688 9.009043 -10.574841 -3.0660703 -6.7553835 -2.718273 -17.598679 -8.957177 1.9112065 -3.7943053 9.926441 6.375031 5.817934 6.6589217 -1.8505614 -5.3278646 -4.606713 5.9881864 12.013567 3.504916 7.7272553 0.72057164 5.124894 6.281997 -0.89471483 -19.198393 11.942155 -9.897428 -0.61972773 11.57588 -4.8878336 -0.18367657 -2.1079674 17.002449 11.131082 12.784754 5.5386744 10.020866 3.0668647 -0.496027 -10.483675 5.5604043 4.5109844 5.781735 4.863031	3-hexaprenyl-4,5-dihydroxybenzoic acid is a dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a hexaprenyl group at the 3-position. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hexaprenyl-4,5-dihydroxybenzoate.
439401	-0.016536638 2.3892045 -1.5862124 -2.5131311 -0.9248239 -4.1352153 -0.8812101 2.2520142 -2.4233012 2.552826 0.818054 -4.559912 0.6671386 -1.6689492 -1.9992493 -1.8804843 0.6754132 -1.2356184 -4.957067 2.5511203 -2.722567 -3.826821 -2.0891447 -3.6462605 -1.4015694 0.41785753 0.7290262 2.2619078 -1.6619096 -3.0131688 -0.2328172 -1.4004954 0.58609134 2.6755733 1.9621421 1.1717529 -2.1321437 2.8850935 1.0695258 3.937194 -1.9243447 0.9294283 -0.09137076 0.149428 -3.8512547 0.03824514 -0.8762493 0.4895819 -2.2127266 2.0469012 2.4937983 0.5060215 0.46425736 1.4898866 1.7910216 0.8360573 0.43083236 0.18704271 0.118739694 -1.5709641 -0.34881747 -2.517168 2.1339073 3.4934294 -3.0329826 3.457429 2.199041 1.3604345 0.30381873 1.7386689 2.0432727 3.3990455 -3.96317 -0.5358767 -1.9921174 -1.1230631 -2.5631592 0.28763133 0.75845397 3.9430058 -4.1790104 -2.0573766 -1.5989077 2.957343 2.8026419 -2.586941 -0.47225428 1.8695093 2.120951 0.8661148 -1.4368032 1.3649284 -1.0056486 3.4398556 -1.682042 0.23980439 0.7100076 -2.246398 -1.9743668 -0.06957364 3.1658623 0.05722311 -2.4320698 -2.2232347 -0.8597687 -1.6695864 -1.0650336 0.042456046 -0.46029454 1.0313857 -0.6105327 -1.5451909 -3.1893637 1.3356628 0.57735956 -1.1983998 2.2866483 1.4554895 1.7874678 2.4883847 0.08484654 -0.3629375 -2.5749798 -1.1668267 -0.27094397 -1.9488405 3.7940392 3.7020388 -0.81960124 -0.6888184 3.8150814 0.010042839 -3.1128745 2.7212927 3.3162107 -0.55523896 -1.4091897 0.65923613 6.434424 -0.29745364 -0.8652298 -0.73434913 0.026897976 2.6949608 4.852538 -4.691499 -1.2924047 2.9343953 -2.8722625 1.3638785 0.71973777 -0.41308126 -2.7640045 0.8035334 1.2371408 1.2236516 3.83884 2.9487383 2.4055712 -1.2316656 -3.573324 0.58703375 0.2886252 -3.1554298 -0.39248434 -3.4058294 5.3409224 2.4174433 -1.2547327 0.06258646 -1.9958918 1.5250396 2.2191527 0.35011387 0.51143956 -0.98298395 5.597587 2.4883375 -2.3371606 -4.2167516 2.8610742 -1.6943622 -3.3530083 -0.9737382 3.7357626 1.2984517 -4.005992 -0.71840787 2.9395394 1.6803247 4.9282107 3.5767791 1.7101105 -1.8668311 -2.5847962 0.99828833 2.5205452 1.4530507 1.547354 -0.91666865 -4.273345 -2.2051702 1.050676 1.4773555 -0.776106 -1.5207644 2.4381638 0.6926918 2.9383144 2.4807277 1.0207405 1.4545004 -0.13212714 -0.73460853 2.1675038 0.24125391 -2.5139542 -1.0707698 3.549568 0.21930876 -0.5377478 2.8627234 -2.520175 2.6490726 -6.196186 1.4657313 -2.705488 0.5276515 -3.8803482 2.5907164 0.10154459 2.4579813 -2.3235445 -2.098141 1.4265081 2.016652 2.4240713 -0.9086573 -0.50603086 -1.6916763 1.4069499 0.98786145 -0.014040202 -0.5850695 -0.41451627 -2.7294607 -0.98235464 -0.29719514 -1.6570617 0.187929 3.1743536 1.6273289 -1.9763713 1.80342 -0.5762451 1.9772599 3.4413972 -3.661078 1.4701594 -0.2132632 -0.28590506 -3.6561644 0.021469899 -2.0428038 0.5669234 0.8310874 2.6446457 1.5069304 2.1778622 -1.3465604 -3.363281 0.78605473 2.0256312 2.3309186 1.8812221 -1.4849234 -0.85783434 -0.12799259 -1.0904367 -1.6222332 -3.9317856 -1.3283186 -0.10743669 0.0031856745 1.4729447 -2.1563275 0.75475234 -0.08532886 1.2351844 -1.4059174 4.8511205 -1.6992263 1.8786902 -1.0254523 -0.59848005 -3.8745706 1.549064 0.61432844 1.9601425 2.799565	4-methylene-L-glutamine is a non-proteinogenic L-alpha-amino acid that is L-glutamine in which the hydrogens attached to the carbon gamma to the carboxy group are replaced by a methylene group. It is a tautomer of a 4-methylene-L-glutamine zwitterion.
90657999	1.9650176 6.184298 2.566335 -1.7674912 -0.50438434 -6.9510007 -2.4782016 2.3522925 -0.638978 2.9196517 5.6343794 -4.6161427 -0.5239814 1.5037138 0.05020141 -1.4501591 -0.18232122 -0.8569555 -8.039808 3.4226975 -6.0652776 -5.486971 -4.38082 -4.4735303 -4.7706375 3.2316031 0.5166432 4.181858 -3.4666474 -5.5949035 -1.8828483 -2.5895793 -1.2377292 4.5064807 4.900579 3.75829 -2.344874 4.916503 -1.7119106 3.0769749 -3.4546196 -0.66440177 -0.86261 -0.6523837 -3.8911834 2.0311532 2.862008 -0.09457037 -2.6291418 0.9567296 6.6013217 -0.7027521 2.9973207 2.9451468 5.4021516 -1.2720826 1.8112525 0.48075932 -3.1274915 -2.4219618 -0.22817235 -4.9379525 2.8289452 5.9025955 -0.6091782 0.45396024 2.331915 0.3944307 -0.028711453 0.45869866 0.99086964 3.893804 -4.5451913 0.558385 -1.9990183 -0.25814837 -4.8343544 -0.42855954 0.80386674 1.8557112 -2.9936078 -2.547015 -0.94914085 1.3212265 0.3085715 -2.6841357 3.57666 3.8582535 4.6331687 0.305338 -1.4193957 -0.08024332 1.2569578 1.0397421 -1.6384196 3.1991813 3.376748 -1.1490753 0.8690625 1.1190948 3.9429026 2.5410666 -2.5251558 -2.345224 -2.2911146 -3.2001963 -1.8429265 1.1063708 0.9772277 4.4656677 -2.9491777 -3.7865732 -3.5431795 0.39637688 3.2293053 0.105529636 -1.8528752 -0.14328705 3.7953014 1.9185768 3.850828 1.4245781 -6.9102187 -0.6121478 2.0587811 -4.241648 6.6791835 6.121021 -0.5334202 3.0546386 3.8846278 1.3751112 -4.3409176 4.4696913 4.552121 -0.47901243 1.7937202 0.29445416 7.576616 1.1398286 -1.0184704 -0.97650576 -0.96904266 4.3732862 6.8540435 -5.9498043 0.46164536 5.5371404 -2.2017322 1.3189079 1.1450431 1.6367463 -5.7836957 -0.8838688 1.2699633 1.1905434 3.0941231 4.9717693 5.244961 -1.6020337 -5.4469566 2.219351 -3.1951492 -3.4213333 1.6382952 -2.50586 5.6432333 1.9393045 -4.455326 1.9721806 1.0275537 4.79297 1.8316946 -1.357413 -2.0554988 -1.1809219 8.309744 5.4727316 0.5689409 -5.6108136 -0.52475196 0.14082152 -3.5098615 0.38364547 1.8604888 0.17204499 -0.3163976 -0.61797225 3.301957 2.393781 2.5660818 6.062542 1.1683657 -2.2403615 -1.4251072 1.1274072 1.8561009 0.5720028 -1.5128816 -1.9603503 -4.226691 -0.7263567 3.643237 3.7685282 1.9668673 0.13482499 -0.022938088 1.6967446 3.7710097 2.7309752 0.92998624 -1.4483911 -0.24245864 0.65751547 -0.24895635 2.36944 -2.5299413 1.7252057 5.6860156 -0.39852569 -2.189887 0.21747345 -1.1251433 2.7822223 -6.7156343 -1.9660219 -0.6192386 0.6734294 -3.1894383 1.7543919 1.0535753 3.8644135 -2.5358772 -0.75038064 2.1408577 -1.6598423 3.619285 -2.217777 -1.2422733 -1.4121231 1.7866681 0.5181104 2.028883 -3.010451 5.178146 -0.47281545 -0.20772704 -0.19555274 0.28432852 1.4602545 3.2248445 0.5169091 0.48716813 1.3949425 -0.31882992 -0.33318248 2.0655243 -4.439113 -0.86528015 0.85436004 2.9311311 -2.2099931 -1.0261909 -2.8821864 2.2860663 0.23762123 2.1574812 -0.5084757 4.8110547 -3.2424176 1.3018498 0.54975486 1.9645629 -0.194258 7.021573 4.1368384 0.49114102 -5.8093004 0.28246242 -0.1654002 1.0283482 -2.4097419 -3.0721655 0.7031038 5.134254 -1.3215632 0.33899435 -0.15333664 2.795228 0.99534863 6.6605334 0.6012386 3.832171 -4.882761 0.49101782 -3.4540968 -3.1390047 2.7374394 3.9715726 2.4487429	1-methylthio-D-xylulose 5-phosphate(2-) is an organophosphate oxoanion that is the dianion of 1-methylthio-D-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major microspecies at pH 7.3 It is an organophosphate oxoanion and a methyl sulfide. It derives from a D-xylulose 5-phosphate(2-).
6125	0.69100654 1.2502193 1.5481037 -1.5147183 -3.2043083 -3.3594267 0.8736036 1.042847 -0.85955405 1.6981659 2.3315403 -0.64103365 0.4630148 -1.8490359 -0.51098627 -2.3042064 -1.2953594 0.2196838 -1.7843652 0.90868914 -2.4518383 -3.184485 -1.1880819 -1.6675309 -1.4497162 0.62111807 1.3481774 1.2179267 -0.7785697 -2.5733082 -2.4750898 -2.9985292 0.7993229 0.99470973 1.4037596 1.4971802 -0.03809757 0.8354982 0.67665434 5.1115713 -2.0569098 -0.30275932 0.3234635 0.4118059 -0.6525551 1.8859483 0.63229537 -0.08994587 -2.4493432 -0.8118336 4.430477 0.024565741 1.4133922 2.3171937 2.4891818 0.84969556 0.6830646 -0.7982621 -0.8718785 0.3457629 1.6588767 -0.20448035 -0.3863974 -1.0978884 -1.4400959 1.8760188 1.8440565 0.14462286 0.80272937 -0.9548555 2.251555 1.7649676 -3.5389304 -1.4497111 -2.2991323 -1.6014812 -2.1016967 -1.4229238 -0.29885906 0.14734815 -1.5925758 -3.719464 -1.4315176 -0.17398739 0.98995125 -1.5142821 -1.5544479 2.6667309 -1.0532119 1.5788052 0.057880998 -0.007862538 -0.94420296 1.6826696 -1.4952943 1.658883 2.2690752 -1.1635053 -1.5790737 -1.2274152 1.8705952 -1.5943465 -1.3974042 -1.7715311 -1.7446512 -1.628459 -1.5423185 -0.8693273 0.5713397 1.7071359 -0.72540736 -0.4278737 -0.57236737 0.20284596 1.544482 1.1395922 1.1478714 -1.0419682 0.45488003 0.2787021 2.0359526 -2.7883162 -0.8824532 -1.3314525 -0.6595944 -0.8859229 2.318072 2.459202 0.09148573 0.11473784 0.9385801 0.061076015 -2.241824 0.44803816 1.1946627 0.96631145 1.1249161 -1.1587181 3.1350951 -0.372239 0.40410268 -0.5102884 -0.3896042 2.313179 3.462399 -2.124444 -0.18534383 1.5666811 2.2977479 -0.12971972 -0.07974164 0.09951132 -2.466842 -1.7624065 1.1616281 0.41663814 3.4366689 -0.47610366 0.43764699 0.5924392 -2.819209 1.2468979 -0.3201081 -1.3992406 0.26953802 -3.9864287 2.9906511 1.5765736 -2.29906 0.7937225 0.44250575 0.79577106 0.5397314 0.054684192 1.3661417 -0.31677297 1.7232587 2.4849317 1.5440325 -2.237834 2.1614318 -0.5902496 -2.330796 0.56137854 -1.3353161 -1.1835985 -2.8127248 1.2653495 1.295991 0.34985578 2.4051852 3.2750907 1.4000183 0.32393152 -3.1461394 1.122832 2.3875587 0.27437702 -0.25425652 -1.045013 -3.094251 -0.74140894 1.035006 3.3796794 -1.0471497 -0.8727011 2.3042512 0.40239736 2.300966 2.0748386 -0.63834023 0.42589772 0.026265845 0.4623724 3.258204 -1.0743492 -2.300147 -1.2248586 1.3540272 1.4359984 1.3260756 0.17393658 -2.060507 1.8974954 -2.7649143 -0.8177994 0.91075283 0.32052583 -0.97717065 -0.16516113 0.396929 1.8069457 -1.5082862 0.52163893 0.97410464 -1.168867 1.207847 -1.4211823 -0.57862055 -0.18889922 2.6090157 -0.7574529 -2.2670846 -0.70036924 1.713947 -1.5926875 0.24822214 1.8573828 -1.3595045 0.031459033 2.1291661 1.713086 -0.45717186 1.5758402 -1.0784527 0.1665623 1.0269723 -1.3685678 1.5823524 -0.6469884 1.1143308 -1.938109 1.0307543 -0.7117405 -1.2134264 0.55480826 -0.08793586 1.120374 1.92803 -1.0291094 0.28234258 1.4930041 3.3405454 4.200875 1.404638 -0.21003829 2.3941917 -0.49006695 -1.9098759 -0.03819716 -0.6864949 -0.110673726 -1.1569077 -1.6032747 1.7835847 -0.66825765 0.18077785 -0.03725934 -0.055609383 0.5133827 5.564792 -0.25494486 1.793224 -1.857051 -0.3385626 -1.7486858 -1.0553765 0.46198016 4.2958384 -0.22640793	Sodium oxalate is an organic sodium salt consisting of sodium and oxalate ions in a 2:1 ratio. It has a role as a poison and a reducing agent. It is an oxalate salt and an organic sodium salt. It contains an oxalate(2-).
6957965	-1.9389949 6.136919 -4.04223 -1.8194009 0.6248925 -7.0505395 -8.1717 1.8711963 -3.7213593 5.1943226 6.6180806 -6.5857797 0.4374808 9.8378105 3.481022 -1.967336 3.387339 1.3155026 -11.464715 5.195346 -1.9910848 -3.0097902 -3.385469 -6.2523065 -0.03733982 -0.5554356 -1.8464316 9.758691 -2.4526896 -7.6599874 0.74155736 -3.2169552 0.42469615 5.7853823 2.9180174 2.4898324 0.67134154 6.4672236 -3.4633148 -2.9334078 -4.437989 3.8821664 4.528614 -4.8353634 -3.4033725 -4.348119 7.386272 -3.9038463 0.9831681 2.5733163 7.5105805 -3.8688364 6.807507 0.34771377 -1.6695023 -1.5012255 -5.168936 -5.252132 -6.856229 -2.33115 -0.8088627 0.5844486 -2.1698675 7.072884 -1.4110343 1.4073616 0.17638417 -2.417851 -0.5733003 3.0718508 0.09408668 2.4239845 -3.3521752 2.1507201 -1.7844009 -3.2226307 -7.6927247 8.050337 8.147148 8.980784 1.6751148 -3.9948192 1.6897535 2.7203484 -2.7895222 -2.2629073 4.064311 -2.256504 11.112091 -3.2705264 -3.7480745 -4.0775847 0.89127225 1.3367299 -2.078155 3.2138312 1.1105089 0.61314636 -1.7970426 -0.723022 0.0072106645 -6.359955 -7.36018 -0.47490436 2.1776457 4.5605597 0.9399808 -8.830344 -0.33914125 6.1129475 -3.7292447 -4.650331 -8.33287 -5.528502 9.049487 -2.7680478 4.405137 3.2969384 -0.57016814 6.242923 1.9163221 -1.270921 -3.902248 0.82822245 7.7974195 -12.714724 9.591861 5.460526 0.7975043 6.299822 7.218032 -2.3554633 -10.481792 5.128932 8.540025 3.9844563 1.314044 -1.1113291 3.4600527 6.1825814 -4.7028794 0.78842056 0.031275988 1.6165521 11.994103 -6.15756 -1.3572196 6.115226 -8.477624 2.3447144 9.290254 -5.7912226 -13.366177 1.4423363 -1.6876882 -0.8223798 5.081824 1.4373013 5.417846 -8.016152 -4.5378604 0.44993302 -8.712988 -3.4461975 4.8769217 -3.3767796 13.437464 9.105106 -7.051675 -2.0791168 3.1015701 3.5795906 7.260939 1.7226311 2.3674338 -5.931648 5.8619437 4.0162225 -8.406439 0.26317066 5.115146 2.043355 -7.1345997 -5.270415 1.8423648 -2.9528637 -7.9244757 5.5166974 -1.4645944 -0.61160374 8.511951 -0.5294474 0.14330667 1.4834541 -3.0433593 -2.0092833 3.631961 -0.62530595 -0.5245077 3.362751 1.738927 -10.837307 2.228822 3.8198678 3.7874122 0.8439788 0.09849578 -2.0201132 4.9480844 3.1511433 -1.014628 4.494143 3.6669228 -1.053208 3.2788908 3.8387656 -1.7753767 4.387719 -1.0435381 -2.4867923 5.1874523 -9.493467 -6.7577815 -2.3632498 -9.535469 -2.075557 4.0897617 -2.9410815 1.9354614 -1.5773845 6.111649 9.441582 2.9462655 -2.07235 -2.7256522 0.6051527 -2.0596266 -0.85845804 -2.6727538 -1.8946426 1.3124224 -5.316957 -3.537487 -0.51885396 -2.4920862 -2.2911155 4.543119 1.6547754 -4.8503923 1.9966617 4.40148 8.978925 4.3101325 0.42848662 -4.1327443 0.47384387 3.3840313 -5.7436104 -0.59665203 -5.921032 -0.1006223 -3.0675247 -7.154909 -0.9426784 -6.0629234 -0.504555 -3.4727645 1.8945719 3.264442 4.709581 1.9021566 -7.1797166 1.4451683 10.4107 11.957059 -5.564452 1.3483357 4.6062784 -1.2500389 -3.0402937 -11.6692095 -8.637831 -8.440341 6.238278 4.262954 -4.2833223 5.1113787 -1.4155092 6.9223175 1.8001505 2.111684 0.67345506 11.686673 -4.842025 3.5236032 -9.456627 1.4386883 3.2329798 3.564916 5.507921	Diltiazem(1+) is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of diltiazem. The major species at pH 7.3. It has a role as a histamine agonist, a calcium channel blocker and a vasodilator agent. It is a conjugate acid of a diltiazem. It is an enantiomer of an ent-diltiazem(1+).
66679288	-2.2369595 13.563885 7.2388296 -2.9798486 1.0254529 -30.720299 1.4937909 0.8260585 17.341219 8.370349 -0.5150732 -9.380202 -15.696299 14.348302 8.506396 -4.785594 10.611863 -11.466199 -41.378574 18.06281 -10.951955 -22.915257 -17.615417 -11.467849 -17.44484 5.521618 2.3785956 12.858277 0.87338483 -9.531785 3.592617 -3.1727393 3.5574222 15.324592 31.828346 0.05093749 -9.127583 21.317385 0.79417825 0.8921406 -18.825928 0.87453884 -3.39709 1.6704342 -6.13443 -0.6841094 -2.6709435 10.641565 -1.350692 35.463703 12.7663555 -4.630729 17.772678 1.6057737 24.62779 -0.09248188 -6.9562078 15.286525 -5.3326907 -3.1109064 4.7048073 -14.51072 -0.6131813 14.245798 -5.7067447 -1.2046559 4.9520454 5.276096 0.4860002 -14.1258545 1.1127486 6.668141 -14.89749 10.294849 0.46329525 -9.678715 -27.018661 21.861805 -1.4081573 5.215751 -16.099127 -10.627024 -6.558731 6.3424683 8.488408 -2.4294155 14.493217 4.267534 15.709759 -8.430117 -1.737331 1.765799 1.2148734 2.6267335 -1.9203032 -10.29497 12.423333 4.2793093 3.1054206 -3.0899963 17.023949 -0.1982483 -22.353588 -0.45754182 11.867874 10.195087 0.63417506 2.2260675 4.265241 8.90241 -12.343278 11.886877 4.4996605 -4.1816635 22.324268 -15.468884 -8.796377 7.317826 18.631165 15.244685 19.002005 7.084656 -20.314514 -5.7771215 9.746792 -37.026047 25.679983 13.368531 -20.977222 13.076052 2.0241475 0.3806429 -19.177654 25.480425 35.79729 7.1277223 10.470835 -4.642118 25.761507 21.438478 -17.0163 1.0797274 6.6358566 6.790866 37.327442 -14.289397 -14.646327 28.595697 -24.303104 5.158917 15.312039 6.733539 -16.246542 7.191112 -2.178159 11.506526 28.93389 19.690165 35.08279 -7.424445 -30.218876 3.945397 -13.52586 -2.605046 11.469862 -2.0976245 45.436375 14.380086 -15.947876 2.3212347 14.023062 19.729769 10.402034 -5.8287163 -5.448195 1.3644246 22.433697 18.136501 -7.4561586 -5.197868 -17.301952 4.4011545 -15.965281 -0.33667982 5.095804 -5.8189807 3.685101 -13.591203 6.519313 0.15957825 11.240822 12.968774 1.862789 10.879878 1.3023224 12.750674 3.1335146 3.078705 6.0104337 4.594969 -0.074193746 -1.638375 11.048869 22.344059 8.5931835 -5.1037226 -6.134758 0.26525205 -1.5558108 13.406712 1.3381245 -3.8313932 -12.123053 -11.316724 -8.500809 11.386525 -3.6852446 0.001967609 9.973769 -11.715026 -5.100598 -0.32601675 -0.32366088 16.4158 -12.691601 -14.715552 -17.40108 3.262966 6.985075 8.092184 0.7144166 3.8518121 6.0420084 0.92160213 -3.8787804 1.5072262 22.511646 -0.98274106 -23.314104 -10.281127 -5.9548697 -4.6069107 0.7567593 -4.6661506 14.742711 6.297188 2.7851768 -12.831605 -4.2483764 -1.0880306 6.298837 5.0466213 -10.045184 9.645527 13.3233385 12.663084 2.1895504 -27.244257 -13.064224 5.0192676 -12.450507 -10.136742 3.304959 -4.3059673 4.4435215 -6.8652096 12.580749 5.3376184 16.466894 -2.628511 -1.7196801 -0.56884027 1.1914027 1.2060524 24.124176 25.532976 -2.2715564 -10.449093 13.582566 7.248465 -1.2108765 -7.064363 -0.029504836 -0.74943066 17.629827 -13.139511 -10.45113 -9.05739 21.729343 8.171796 6.6940084 -7.0037384 29.416573 -0.98816746 8.963854 -22.308897 -1.483271 -6.6865983 12.703113 7.617052	Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GalpO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-yl group. It derives from an oct-7-en-1-ol.
10677768	0.96141756 19.278187 8.919751 -15.33078 -0.13197744 -33.68168 -3.9572496 7.33438 2.8947465 10.682733 12.226146 -18.561472 -9.050488 1.6103126 2.8998334 -7.3099566 5.59041 -1.1567359 -45.102272 14.842297 -17.334867 -28.465172 -14.593282 -27.696772 -14.470041 16.383965 7.745226 21.718729 -7.8507786 -18.27572 6.7222342 -14.461645 -0.122362435 22.162247 31.73013 12.356484 -14.45034 34.354744 -3.5004027 12.083347 -17.720684 -8.628919 -0.069501534 -2.8816648 -20.313566 -0.08804034 -5.6262517 15.548715 -6.5430765 35.808006 22.459938 3.4881864 21.700724 12.133712 24.278843 -8.359799 0.5921293 15.035051 -2.9465244 -9.687574 4.9806623 -28.069498 6.287055 31.081581 0.48379213 -0.6481184 8.466248 1.6258287 4.2260876 -12.514564 0.5515449 3.7519083 -22.027472 12.398792 -4.0382547 -4.995697 -21.659988 22.785717 2.4657428 7.8094764 -24.431835 -13.08277 -4.2071786 16.9615 12.111277 -7.0770073 15.785711 9.083541 31.57809 -11.887371 4.0759573 7.7845173 7.6183763 3.4645624 -0.5565398 -1.0887367 12.0764475 3.1203032 3.9220805 6.903657 22.094746 5.3669896 -25.540854 -5.0227623 -1.2650336 11.025432 -3.2243557 7.2614365 6.4209085 22.311972 -17.462397 12.295448 -10.248757 -5.8675213 21.992998 -13.793416 -11.444208 15.434455 23.340437 25.440706 27.85546 11.496139 -25.401735 -4.8292527 17.803335 -45.761864 30.37462 31.391626 -14.049445 20.581413 17.839273 -1.9264736 -25.745085 27.02325 38.98724 -2.446112 10.819316 0.034611765 45.387054 15.091206 -19.817219 0.6412003 6.131851 15.693081 44.502186 -38.296658 -17.890827 37.386562 -27.192863 3.7381408 12.129124 6.410432 -25.222116 10.911072 -5.3211303 12.1285 32.231876 30.715546 47.582718 -8.23125 -38.473476 3.0275285 -20.200146 -13.506004 18.310808 -1.4959269 44.637287 22.054634 -21.913874 12.66314 14.716108 28.882507 9.144301 -3.825086 -10.094406 0.69173825 44.277977 28.748638 -25.794945 -25.430954 -10.907585 3.2275531 -22.816368 7.159521 15.079163 5.843609 -0.6615497 -7.488796 15.511889 14.595545 14.881621 28.073792 -0.03284985 3.414247 2.3694165 12.626871 8.374848 13.231589 13.046428 3.7560546 -8.544953 -0.5120064 13.04372 21.597256 10.781709 -13.960626 0.73350257 -1.2090038 1.6075057 9.9227915 -0.27121672 -4.454213 -0.39877537 -18.189985 -3.2852433 10.066256 -15.2112465 -4.592704 21.614872 -12.155489 -6.549893 10.751962 -9.951529 21.418297 -37.63165 -6.7066913 -20.647703 8.036194 -8.212339 21.481747 1.2662102 6.666148 -6.6111293 -6.7583475 2.3236084 -0.86726296 28.990519 1.4324248 -27.490969 -10.371855 -3.244527 -6.315352 4.6308146 -8.048297 18.431324 7.2996845 2.4432878 -12.449088 -11.628792 11.870513 17.146423 3.7489858 -8.570487 12.623402 10.019318 2.2483573 12.60782 -27.336824 -18.280746 -2.1727905 -4.628362 -18.207794 1.4359211 -7.9023066 11.7021 -5.17981 12.429365 -3.0111516 27.010044 -11.472287 -5.7778177 -4.1883583 -0.72523654 5.5592713 21.76615 36.57528 -9.712423 -13.626625 19.213503 1.496141 -8.758124 -1.1160771 -0.6971783 -0.6835612 28.556078 -3.2381947 -6.7862883 -3.8018699 26.257647 12.660955 22.737652 -7.1502447 35.291447 -6.1212397 8.586963 -33.2673 3.385908 -5.675077 18.784357 14.311814	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/16:0) is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/16:0). It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
25789733	4.425976 4.231128 2.089001 -6.315216 -0.33959395 -3.9787846 -3.7644339 4.4243336 -6.390411 4.9996386 7.0692334 -5.7042933 3.2614872 -1.1555543 -0.7441775 -5.282229 1.631717 4.933963 -8.396968 0.22872433 -3.5137625 -3.4569528 -0.6151574 -9.929162 -3.0082614 5.366766 2.558275 8.480889 -4.5891113 -5.8539248 -0.7623584 -4.6798744 -1.4053355 4.8802247 8.358228 5.253806 -2.1142526 9.310639 -0.53244364 6.2237563 -0.46346766 -7.364163 0.075962216 -1.1287036 -7.1498384 2.7786613 -1.6054124 1.6051196 -1.6175263 2.488631 6.3099613 3.8348176 5.2105074 5.4730535 1.9721884 -5.3458843 0.07425302 -1.3912721 1.1570017 -3.0712466 -0.061707873 -7.261476 -0.9579288 9.267557 4.5094423 0.847571 0.5721624 -1.4465458 4.3799047 -5.011521 2.741395 -1.7292191 -4.7927995 2.308647 -2.51231 0.7820263 -1.9602089 5.0575223 1.8307174 1.8207711 -4.427479 -1.0208993 0.48954022 7.170538 1.2322128 -0.2728572 -0.42365584 1.5620607 8.254068 -4.7323203 2.368335 5.5483627 5.5518985 -1.3559037 -1.0853126 -0.3705277 0.46975243 0.052314855 2.9289033 4.6098375 4.035641 2.1787639 -4.530968 -1.0090102 -7.290368 5.39259 0.61036414 0.24885942 3.9196901 6.0006995 -3.811737 3.434908 -8.236963 -2.756188 -0.11331828 -0.02004531 -2.4977403 4.0103807 5.195465 8.140713 11.100178 0.7115324 -0.6425893 0.066791505 4.1754394 -13.4734125 5.9541984 8.9486475 -0.36603525 5.992835 9.089931 -6.250068 -3.584509 2.8413546 5.727967 -3.0402489 3.4859128 1.0893251 11.268384 1.4672581 -4.1820884 1.1248109 1.3299993 4.4027815 8.039137 -12.752714 -3.966986 8.024435 -6.290368 -0.24362752 -0.051236063 -0.67477953 -7.0309854 2.114169 -2.0167277 0.8947173 2.5776212 7.5398383 11.824748 -0.7338757 -9.838551 4.4281173 -2.5898633 -5.744569 7.233637 -0.3756112 2.8280306 9.0592575 -3.8352485 5.7339234 2.0253544 7.333297 -1.216176 2.5073254 -1.9392285 0.86628187 10.325569 3.257793 -7.277154 -8.127953 2.6284173 1.7216966 -4.3913245 0.44463634 5.4516587 3.1766407 -3.567026 0.26990634 2.971104 6.864457 2.2885566 11.105432 -1.2027669 -1.315785 0.25774413 3.0731385 3.4198904 4.6313434 4.937393 1.5752476 -3.4715881 0.53248733 2.321777 2.0431106 0.7708803 -5.832165 1.3085089 -1.4554296 1.8394132 -0.32951003 -3.8642628 1.0178666 5.1296053 -7.7255125 3.0524273 -3.6464794 -3.5891721 -4.2339725 6.28039 -2.6178546 -2.5590544 6.7749453 -5.152412 3.8980794 -14.161522 2.6491966 -4.205895 -0.5894143 -4.710379 4.8353796 1.195179 1.7445246 -2.6535401 -3.6690166 1.6303375 -0.27189216 7.940768 -2.313571 -3.5867798 -2.4362197 -1.6427349 -2.1059537 1.6748173 -2.665931 1.306197 3.8599002 0.6952214 -0.009475544 -3.689354 7.4234147 6.106404 -0.20478792 -0.8225848 1.7407001 1.6775874 -3.371941 7.0244765 -4.3052616 -6.378918 -5.2287908 2.9634502 -5.389516 -1.6921856 -3.3673816 2.948706 1.9052052 3.0085864 -4.570019 6.993042 -2.1342006 -4.7642713 -2.869397 2.5516107 3.1653337 -0.8641376 9.08329 -1.2295551 -0.48502004 4.9660554 -4.2806387 -6.1646147 2.179255 -3.7646797 -1.5700401 6.8606925 4.4807796 1.8246022 -1.8340522 5.7288876 5.8583446 7.5378737 2.9378972 3.737636 -0.110929154 2.423682 -3.5699072 3.2357204 1.3028048 3.7362044 3.613441	Dihomolinoleate is an octadecadienoate that is the conjugate base of dihomolinoleic acid. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a dihomolinoleic acid.
124202361	0.3547083 4.997835 1.4059066 -1.1216065 -2.170606 -8.945564 -0.5842235 -1.1070079 6.573199 4.270803 2.0443811 -2.8521197 -4.464808 6.122556 2.6410553 0.063466 6.975779 -4.3127556 -13.838243 4.72923 -1.56736 -11.286391 -5.9429193 0.4324407 -6.2233906 2.0044441 1.0352172 4.9958477 1.2287147 -4.7034187 1.0016116 -0.66256845 1.1657722 5.6553125 9.412205 -0.47797763 -2.514828 6.075904 -1.7275941 -1.2725917 -6.9242735 2.5668817 2.9917345 -2.0383635 -1.3814139 -0.19803065 -0.54065937 1.7747731 -1.4108754 7.8609715 3.7963042 -3.7721934 5.235692 -1.382991 6.621302 5.420392 -4.1875224 6.743007 -1.8425528 -1.1018682 5.782109 -4.8850055 -0.911433 8.590019 -3.4113765 -2.53838 2.4427876 4.820897 -1.3055818 -5.024566 -2.4550588 2.3522525 -6.5915294 2.5842426 2.8477454 -1.9913274 -5.588853 6.690112 0.8053849 2.653222 -3.1709018 -2.7065158 -1.4727172 3.6814024 0.61098975 -3.4839008 5.532748 -0.6705844 5.6289215 -2.3757954 1.7395669 -0.4080264 -1.7912023 0.6996053 -1.6618255 0.75777423 3.6084383 3.2997022 -1.550275 -2.5543895 4.4463325 -3.0614998 -7.6326113 0.18791227 9.264161 3.0920205 -1.189874 -0.9917695 -1.3405551 3.3669648 -4.900504 3.5821228 5.042933 -1.855213 9.3785095 -4.973418 -1.5857058 0.803383 4.867494 4.335245 3.1016538 1.8035364 -6.39819 -1.4059776 3.802803 -9.987719 6.3533993 3.1617343 -6.5100965 5.7008886 -1.8681291 3.2538695 -6.795378 5.6804647 12.12245 2.9908538 3.7158003 -0.80788046 7.7883368 7.318948 -3.334692 -0.0005482361 0.61233974 0.03551826 7.202036 -3.0717058 -6.4920087 5.7286496 -6.0027814 -0.4311071 2.8889225 1.3919771 -6.4143295 1.9721689 0.36195022 2.8512738 8.600453 4.0685167 7.322834 -3.7396216 -7.1547394 0.75519705 -3.7353117 -1.2082375 -1.7052205 -0.31060332 15.483295 3.7303026 -7.7720246 -2.440035 3.4780223 6.893482 3.2981884 -1.0396537 -2.5553083 0.34069496 4.596656 5.7684536 -1.044686 2.0663002 -7.3766303 0.49589965 -8.143841 0.31493092 1.4277043 -1.657734 -1.3794101 -2.1020327 1.4650611 -0.8707736 4.5458727 3.09135 0.64932454 0.3028466 3.6313078 3.2461584 4.6752253 0.37157607 1.4366852 2.6164548 2.2355742 0.75089586 2.58121 6.830906 4.405155 0.16025603 1.848395 0.3854848 2.6208723 5.270909 2.546635 -0.4963473 -5.40124 -4.623186 -1.4728005 2.9628363 -0.4172988 1.9865813 2.337455 -1.8900911 -0.16506281 -4.737047 0.31057695 3.8873851 -1.0505728 -7.058339 -4.512422 1.2862438 3.2812808 1.84322 2.457915 0.72289765 1.7760128 2.7217917 -2.5916648 0.26161164 4.007583 0.14612259 -6.627795 -5.6548934 -3.0396569 -0.661035 -4.250726 1.517131 2.2565773 -0.81132156 -1.9363115 -1.3094544 -1.7342135 -4.3788195 1.7028203 0.61204773 -4.643937 4.915395 3.5179849 5.8435106 0.3292661 -5.2823234 -1.4321826 4.339938 -6.14881 -1.4578772 -0.052132815 0.6762827 -0.23463908 -2.977293 3.5984724 0.04241983 3.6242924 -1.7887731 1.5595558 -1.170725 -2.2662628 2.3128989 7.4952936 5.610196 -0.2706053 -0.45663306 0.9029678 1.2700534 -2.5239189 -3.1755714 0.17823012 1.4786143 3.1404376 -6.065478 -6.75974 -1.7671796 7.0881424 4.189344 1.069222 -5.263562 13.057673 0.99793696 -2.1781135 -10.292966 1.458475 -2.275024 5.382501 3.8511171	Alpha-bradyrhizose is a heptol that is 6-methylhexahydro-1-benzopyran carrying seven hydroxy substituents located at positions 2, 3, 4, 4a, 5, 6 and 7. It is a heptol, an organic heterobicyclic compound and a lactol.
164550	1.1974347 1.7076039 1.5629529 -2.2549608 -2.572213 -4.2386646 0.17749295 1.8808191 -0.92798865 1.9263141 1.4930198 -1.6224364 0.2910992 -2.576016 -1.4278383 -2.468404 -0.12739436 -0.053750023 -2.0054154 1.3209516 -2.592413 -4.3153 -1.9474452 -3.4881144 -1.0445113 1.5337005 2.26461 2.2505908 -1.0570688 -3.5896628 -2.8234286 -3.620302 0.57761043 1.852577 1.1937596 2.013035 -0.17360693 3.1905384 0.7303506 5.8947334 -2.4888864 0.051558465 0.9354101 0.30211386 -2.0648263 1.7616867 0.114771195 -0.21639585 -2.14044 0.30499282 4.3046317 0.57363296 1.6372582 2.916923 2.6927693 0.59437263 1.28146 -1.4162712 -0.3481686 0.093935594 1.0577297 -1.0706606 -0.39812398 0.10130623 -1.7224643 1.6003622 1.9372412 0.14785558 1.7739521 -0.4498738 2.6731994 2.2183206 -3.386835 -1.3386476 -2.3356922 -1.8108016 -2.8684008 -1.13218 -0.20623478 1.1845686 -1.9422728 -4.3901205 -1.3597841 0.64548606 2.0102518 -1.1954155 -1.6928537 2.8591795 -0.92704374 0.63466936 -0.61535746 1.4777571 0.0004388988 2.427184 -1.7968974 0.91838634 1.8541867 -1.7787001 -1.7664521 -1.0854938 1.9676179 -1.1544001 -1.9943943 -2.2525382 -2.7059705 -1.3208027 -1.4613123 -1.8987736 0.63244873 2.3844805 -0.3992374 -0.72902006 -2.7953258 0.61839175 1.8222926 0.511466 2.1869452 0.45092916 0.89581776 1.2413065 2.2364743 -2.0505028 -1.304328 -1.9519281 -0.43813163 -1.893534 3.0280843 3.183726 0.15572384 0.73771334 2.3519392 -0.6448999 -3.079361 1.7987355 2.0145547 1.4352736 0.64812434 -0.5655199 5.5931296 0.3625143 0.37165594 -0.5810053 -1.1027772 3.3322597 3.8203 -3.9460788 -0.0007625222 1.9835575 1.1570907 0.67049795 0.17326759 0.40461022 -2.478583 -1.7719431 0.6740798 0.8873998 3.9502203 0.79486513 2.3481586 -0.22194128 -5.0513206 1.632054 -0.14125918 -2.6598976 0.49017376 -4.353557 3.0438554 2.112999 -3.1292665 1.2998449 -0.16297036 1.5662191 1.7780594 0.664402 0.79992664 -0.36311147 2.8422763 3.2638266 0.56736815 -3.347146 3.265093 -0.6788532 -2.8097456 0.8921605 0.3311779 -0.6643981 -3.3956072 1.4408507 0.64592797 1.4779336 3.4865828 3.6324515 1.4547075 -0.017268704 -3.4328039 0.92424417 2.6012723 1.5797273 0.13675252 -1.6229572 -4.870958 -0.9195725 0.81842595 3.2968993 -1.1875281 -1.3822546 2.4520643 1.0614231 2.012681 2.4240391 -0.078583464 -0.34493273 0.4858053 -0.74326634 3.2681212 -0.84339327 -3.5071418 -2.7525485 1.872605 1.0444968 0.6117501 2.4403002 -3.0066404 2.2683752 -3.9763055 0.07058441 0.59231496 1.5070394 -2.391003 -0.015349545 0.5286534 1.7549577 -2.6703608 -1.3208733 1.2201252 -0.15249217 2.7062776 -1.9156495 -1.3229536 -0.10901844 2.5061946 0.39282027 -1.6664361 -0.7236853 1.5758457 -2.9577467 0.12636963 1.7974687 -1.6507146 -0.46628323 3.6492333 1.575015 -1.4899493 0.9188684 -0.9343977 0.23276427 2.6120386 -1.4421741 0.742736 -2.2917078 1.2966559 -3.6968446 0.5750588 -1.3923014 -0.9643075 1.3176014 0.12608771 0.3060075 1.7906513 -2.077191 -1.415591 1.77644 4.045074 4.2234693 1.4961576 -0.39018053 0.7513109 -1.3596576 -2.5973878 -0.55473113 -1.8861182 0.61558783 -0.22882023 -2.1436582 1.2102951 -0.6460358 1.5186332 -0.13894296 0.5368481 -0.71653754 6.0474033 0.20510125 1.3240073 -1.4754385 -0.22085111 -2.3529015 0.23810181 -0.17223178 3.725462 1.7904849	Oxaloacetate(2-) is a C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate and an oxo dicarboxylic acid dianion. It derives from a succinate(2-). It is a conjugate base of an oxaloacetic acid.
92136161	1.00802 11.038627 1.8537292 -1.1388835 2.3666203 -16.135593 -2.0365958 4.3147655 4.7249007 3.8176312 5.93643 -6.8467474 -3.3517027 6.92873 3.5518432 -1.9883933 1.5673991 -2.5091908 -16.755495 9.219375 -7.363884 -10.154208 -6.9843173 -6.139229 -7.641687 0.9829832 -0.41286525 6.0078173 -1.2600344 -4.6661196 -1.375477 -0.15577729 3.7489872 4.8185244 8.636663 3.1765876 -0.47245497 7.540477 0.9406567 -0.11816077 -7.729072 2.7964313 -1.4860356 -1.7430079 -3.5470724 0.5552564 5.2370763 -0.46719596 -2.4610262 7.3601947 9.262677 -1.6856707 5.749211 3.3001838 7.906193 -1.8016732 -2.448768 0.7599024 -6.6494884 -1.3541516 2.5357769 -3.5007768 0.8890231 3.967564 -1.9972638 2.3267539 2.158726 2.043488 0.506311 -1.835685 0.6714041 2.2009735 -4.8005276 5.2339277 -0.021899939 -3.9256766 -9.859374 8.415881 3.7023673 2.2100487 -2.036735 -7.8177156 -2.8773575 -0.3655878 0.829162 -2.9696736 5.4554424 1.629516 6.727845 -1.9943048 -1.6930963 -3.4021928 0.722004 1.5700837 -1.3956972 -1.1569475 8.227606 -1.5258645 -1.0559068 -1.3422904 3.5128627 1.0910368 -9.121925 -1.8811833 2.9561815 1.0182989 1.0497793 -3.3927033 4.641733 3.7849946 -7.587982 -0.46310884 -0.056195214 -0.9524209 9.253417 -5.3256245 -3.1806004 0.5233782 5.7556634 5.4164195 7.1409745 0.8030263 -11.992631 -4.706685 6.9034 -11.081573 10.442107 7.9244747 -5.846726 4.9558163 0.6261277 0.49878886 -8.795013 8.247204 12.715098 4.231605 5.306358 -5.7915587 9.015044 7.714415 -1.0281076 0.09265475 0.7851495 4.6977916 17.06504 -6.3914285 -3.2968786 12.025488 -7.9009113 2.7111678 10.437925 -0.8738486 -10.747376 -0.47231978 -0.8960657 5.2428646 10.909497 6.0067167 9.186561 -4.507451 -9.0634165 1.0109334 -8.568267 -0.57923144 5.176698 -3.7577612 18.972412 5.54165 -8.356846 -3.799718 6.122012 6.1490946 8.111998 -4.543603 1.6621616 -1.2398273 12.03646 5.354464 -2.202683 1.8876905 -2.461536 0.77593005 -8.661971 -1.9638805 3.0454063 -0.20992756 -0.90830934 -3.1200783 -0.12416471 -2.1413112 7.1153135 4.0736523 1.5493267 0.09561929 -5.274313 3.581829 3.5280185 -0.50387347 -2.714074 -0.4422165 -3.6556878 -6.4463053 6.190719 7.5905437 4.368277 0.7563372 -1.2691065 -0.45491192 3.9308734 8.085895 -0.16546115 2.2176652 -4.218595 0.73007894 -0.41520184 3.0498996 -2.270578 2.280637 4.190482 -4.4614706 -1.3212332 -5.689872 -3.585118 2.3431938 -3.6178367 -6.1622796 1.4853703 -1.5407102 3.2493196 -2.1839044 0.8202493 7.216008 2.0409043 1.1517774 -2.7925663 -0.34485215 3.4703906 -0.07975191 -4.1906157 -2.7341073 -0.21923463 -3.869203 -2.4880142 -0.27370235 5.71581 -0.9279485 2.521045 -3.7077043 -2.6168168 1.0525969 1.1453853 5.7039704 1.2144815 0.29610863 -1.0477765 3.6848044 1.3308918 -11.288198 -2.9095423 -2.1155665 -3.2859352 -3.7601304 0.12185316 1.8561457 -1.0732311 -3.7380908 2.7877266 1.897143 3.9745176 1.056694 2.1348095 1.965013 4.0560293 1.9054127 13.914496 5.7281713 2.729223 -4.4423065 4.1871185 2.2483647 -1.5579927 -7.3976636 -4.3181224 2.2585292 6.0047913 -6.934805 0.65733093 -3.8410342 6.748636 0.5747832 4.477615 -1.9653323 10.211341 -3.2696242 5.330288 -5.9420285 -2.2542486 -0.8922059 5.4694014 4.97918	4-nitrophenyl 6-O-phosphono-beta-D-galactoside is a galactose phosphate that is 4-nitrophenyl beta-D-galactoside substituted at position 6 by a monophosphate group. It has a role as a chromogenic compound. It is a beta-D-galactoside, a galactose phosphate and a C-nitro compound. It derives from a 4-nitrophenol and a beta-D-galactose 6-phosphate.
115358	-3.6040645 7.2547636 -2.5091906 -4.2407146 3.7325797 -7.157328 -12.401876 1.3854251 -3.7402666 3.7584214 12.501191 -12.031798 -1.2034901 16.803394 2.8418517 -0.49768397 5.8342004 -3.4311426 -17.710892 9.274634 -10.995804 -3.0367184 1.1877407 -9.626458 -5.2660546 0.5408383 -0.7917568 11.814775 -0.20681825 -4.1490045 1.623901 1.3203876 5.1868844 9.402853 0.9857217 6.6436024 4.831803 5.0272684 -0.39004123 -1.9715316 -2.4725516 1.3995032 -3.5926774 -8.43388 -3.296309 -7.7183213 9.752873 -6.366955 4.1830707 6.695694 8.713062 1.0161223 6.4582253 3.598526 -0.03204333 0.7563898 0.31612447 -6.774929 -7.66926 -4.9275894 -1.4479564 -1.6516951 1.0657604 4.5633693 -0.04026614 -0.6875844 2.9223843 2.000085 1.8098861 4.5333524 -0.69693553 3.103774 -4.7794952 2.4851215 -6.1290727 -1.5538819 -6.512699 10.652095 12.712134 7.676893 2.5137537 -4.2417765 -0.15790792 1.6968687 2.7640996 -4.1617727 0.0195257 -1.6474713 16.947313 -2.9590845 -8.452524 -9.562065 2.0625243 0.37637073 3.131315 3.3043964 4.2427893 0.5365341 -3.075253 5.4378247 1.305181 -5.7021074 -4.7450433 -2.0860865 -0.8784982 4.6547055 1.751976 -4.604206 3.1878695 7.278087 -8.4544525 -3.9165974 -7.2467074 -3.56074 5.2676177 -6.1121807 -0.17575337 3.307691 2.516967 6.056489 9.51659 -3.011653 -8.834123 -2.6254077 8.148522 -12.768527 14.439314 9.064457 -3.9935613 5.6355186 9.063005 -2.8226976 -14.2067585 7.4282913 11.006187 6.7545204 -2.2255735 -4.499318 6.518212 7.5943055 -5.639837 -0.74353546 -0.9964242 8.2851 14.0334835 -16.142027 -5.4740424 6.717571 -11.468044 4.025603 8.518318 -6.0312395 -15.344459 6.742499 -4.407515 0.9700177 8.906595 5.479932 4.0971746 -9.091873 -3.537521 -1.5565941 -8.174666 -4.2609105 7.4641566 -5.438682 13.98671 7.2177143 -4.5473084 -4.190601 -0.11611089 0.6803021 10.613925 -2.9058297 7.7038507 -9.022732 10.59505 3.7204754 -8.752198 -1.6071761 10.300541 1.7939643 -3.6732888 -4.3751574 11.05217 -0.06785272 -9.732398 5.0345573 2.66272 4.762905 11.297841 0.38759056 -1.1436043 -7.333835 -4.9758415 -2.9717362 -0.08284272 -3.1901073 -0.31079578 1.331992 3.2419143 -5.80274 4.1891203 4.3578224 -0.7678909 1.6354941 -5.127783 -2.880475 7.7310414 4.5561814 -6.312826 8.314785 1.6212618 4.4444103 6.3222733 5.156265 -4.3702083 8.524398 -3.8018389 -3.4869833 6.6158457 -12.80505 -10.352908 -3.988246 -12.226362 -2.6505704 8.2925415 -3.4930973 2.48135 -3.7015138 4.3084564 17.699732 -0.004435081 -7.1450877 -1.177909 3.7526648 -0.44096115 2.849361 2.660375 0.15604308 1.2929212 -4.0894012 -0.9176048 2.9282506 1.7966113 -1.2484907 6.853468 0.97966784 -7.3930407 2.7305582 0.43409204 9.599786 13.013975 -0.8250704 -9.54316 -0.54890543 3.347285 -9.925241 2.7693489 -6.77982 -2.3272867 -2.496889 -7.0985575 4.489684 -6.377112 -1.0459121 -1.147646 0.66322273 1.5750359 5.3609333 4.2271657 -4.2762055 4.676536 8.254034 19.18858 -6.8470545 6.5356665 4.670915 3.1370125 -2.318109 -13.353167 -8.886292 -12.272377 9.46946 10.208172 -3.5313258 3.5844836 -4.4272056 4.2527637 -0.47460157 4.778379 4.316349 11.920337 -7.708458 3.413331 -10.589722 -1.3706459 6.259992 -0.1928772 7.3883104	N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine is an aminoquinoline that is 8-aminoquinoline which is substituted by methoxy groups at positions 2 and 6, a methyl group at position 4, and a m-(trifluoromethyl)phenoxy group at position 5, and in which the amino substituent at position 8 is itself substituted by a 5-aminopentan-2-yl group. It is a member of (trifluoromethyl)benzenes, an aminoquinoline, an aromatic ether, a primary amino compound and a secondary amino compound.
38350906	1.8328383 4.0220265 0.36065382 -2.5115771 -2.0350976 -2.9233143 -3.3727322 0.42743838 -3.172807 4.589201 4.429987 -4.0027013 -0.3870378 3.094944 -0.8225561 -1.4819912 3.7881913 1.3327678 -5.282999 2.7676194 -3.4796867 -3.9203265 -3.6008337 -4.710315 -2.7502222 4.044385 1.2806944 8.470662 -0.29883897 -3.8015418 -0.70073175 -3.803855 -0.8137488 3.451652 7.1618156 2.040884 -1.1945179 4.9708376 -1.8366435 3.2594745 -2.6418557 -3.694293 2.046741 -0.375916 -3.4272258 0.5741488 1.1022059 -0.36515734 -1.3919924 3.275468 3.9206548 0.41186804 3.8997717 2.1844332 1.726689 0.07158467 0.5026862 0.019480973 -1.4176354 -1.4706681 0.06912957 -3.4742677 -1.4557778 5.0089803 0.55055535 -1.1072078 2.46087 1.7596446 2.6842017 -4.9894776 0.6940565 1.0154823 -2.0932765 -1.3035386 0.6711849 -1.6205405 -2.5106647 6.07325 1.8985877 1.5363307 -2.1019676 -3.3800514 0.34287107 3.385344 1.7605797 -0.9666161 -0.10983955 0.2811096 5.5360236 -5.388592 0.80582124 1.7973136 2.1681068 -1.061245 -3.3669407 1.2620642 -1.4644508 0.657323 -0.32060698 -1.1890464 1.393564 -2.1006594 -5.2553973 -1.6012926 0.3315949 1.719593 -1.379544 -1.8320403 0.43799525 4.901823 -3.7685428 -1.3062823 -4.094902 -1.5236461 2.685453 -0.90888286 -1.0472244 1.1494123 3.335147 4.6627955 5.8651223 0.6318785 -2.1733973 -1.4222084 3.6782856 -8.76653 6.2619424 5.542497 -2.9451556 5.047152 5.105411 -2.4594188 -4.1707296 1.9140311 5.6982436 1.1802078 4.538016 1.1764543 7.6533904 4.2593184 -1.8368347 -0.7398996 0.6343982 4.643873 4.105853 -4.348739 -1.7262257 5.7029767 -3.3243473 0.13482507 0.5442331 -0.06304379 -6.625168 -1.1715686 -0.9369752 0.17141908 4.5380597 2.4595354 7.014766 -3.1198812 -8.0620165 2.8895817 -3.0075107 -4.1974144 1.3944602 -3.1699083 4.2592735 3.9136424 -3.6549358 1.9288467 -0.51352906 2.9354827 1.4251732 0.71850586 -0.65763265 -0.74123687 2.856663 3.8840039 -1.8247129 -0.7183945 1.000816 1.3492084 -4.3182373 0.58777374 3.6302617 -1.1865002 -0.63330543 0.6965233 1.9531423 2.7809446 2.9225693 5.380175 1.9475284 0.04539168 -1.6566396 3.7947564 3.8588018 2.1680202 1.432237 0.71020913 -1.3065426 -1.0439984 3.1238718 4.289797 2.465562 -0.42148566 1.1774395 -1.0024527 -0.023532763 1.2490761 0.24222006 0.23143983 1.8046894 -4.704586 2.649825 -1.5998034 -1.2600424 -4.3007693 0.4392894 -1.4378957 0.78206885 1.1474872 -3.637233 3.6282277 -5.592435 -1.1778592 -2.1066341 -0.3472053 -3.5316396 -0.83992577 1.8274013 -1.0764316 -0.5209772 -1.187515 0.61398804 0.20816413 5.552788 -1.4532808 -2.615209 -2.275516 -1.2637719 -2.4126022 -2.6868591 -0.4242217 1.1709648 -0.35653085 -0.20995095 1.9448044 -1.8644807 1.7847097 6.7843313 1.4101354 -1.9827901 2.119916 1.405725 -0.5995168 6.2635427 -3.629053 -3.1685512 -2.3577435 0.08085001 -3.9342358 -1.7766372 -0.32874116 -1.3805649 0.2829714 2.4757845 -1.8409355 4.7890086 -1.4143436 -3.0365834 0.012056768 1.0723472 2.3309445 3.2254903 3.865547 0.4503757 -2.01009 -0.35151246 -3.8446958 -5.525337 0.19243161 -1.4919795 -0.62085193 4.014981 -1.5441818 -1.5314175 -2.0953634 5.226797 2.5540822 2.0073612 -1.0935861 5.725084 -0.88873196 0.9598272 -4.3841147 2.249661 -0.96989155 1.8717144 3.6179042	12-hydroxyjasmonate is a 5-oxo monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a jasmonate(1-). It is a conjugate base of a 12-hydroxyjasmonic acid.
3014565	0.97141105 1.3460455 -0.1855917 -4.688784 -0.11961608 -3.0422728 -1.1708215 3.090529 -3.3877048 1.714129 2.0891068 -6.4267726 0.85621357 -0.5872345 -1.3329561 -3.0654538 -0.8649581 1.1196603 -4.9419346 0.43604785 -3.8217413 -2.4565306 -0.48304987 -7.1699057 -1.8419455 3.2417533 0.5990613 5.6098065 -3.6397471 -3.7022645 0.14551812 -3.064378 -0.9441056 4.3208523 4.0169153 3.5847151 -2.9119925 6.6380243 -1.1035634 4.5730243 -1.3663064 -3.7793584 -0.44675654 -1.6280495 -6.419398 -0.37883952 -1.2496697 2.107712 0.008632477 4.57082 3.308118 1.5802467 2.5115952 4.1444616 2.0045314 -3.0036247 1.2196144 -0.71566397 0.28659213 -2.0926569 -1.123229 -6.8438563 1.8698161 7.835809 1.7677082 0.82928365 0.9145786 -0.014658928 1.5715685 -0.8177477 -0.13933137 0.37070122 -3.5867484 2.034611 -1.3482215 -0.73254085 -1.1864134 3.5004103 0.96119887 1.5336311 -3.5999866 -0.61598617 -0.3247129 4.3441105 1.7662957 -1.4031162 1.5012422 1.4400468 7.061734 -2.5623071 0.7280853 3.3822906 2.2904465 -0.2745224 0.57180977 1.0444602 0.16524309 0.5184311 1.2380986 3.236898 2.1126957 1.7842536 -3.0963879 -1.1093097 -4.345524 2.6581786 -0.4821024 1.2562257 0.71435666 4.8192244 -2.5001283 1.3903934 -5.1988287 -1.1114352 -0.07438989 -0.54041415 0.34806424 3.1907296 2.6691208 5.780995 5.3612633 2.3333042 -3.8665438 0.17707524 1.3960932 -6.787995 4.3592305 6.0144877 0.18810198 1.9171246 7.063215 -3.3927658 -3.5268872 2.398144 3.2784092 -1.2615807 1.7430532 2.0223267 8.882269 -0.66039294 -4.125973 0.68150973 -0.7206758 3.0532174 5.477471 -9.183892 -3.114316 4.824875 -4.0186663 1.3928989 0.46603924 -1.0497961 -5.6898417 2.540585 -1.4278274 0.4846006 3.7056773 5.734264 7.670745 -0.555632 -5.976736 1.2001326 -2.930587 -4.7972217 2.6925416 -0.24697489 4.500817 5.3456655 -3.1486845 2.9247844 1.7329396 5.3527226 -0.7454002 1.3054702 -2.230506 -1.2918543 7.6631923 4.1558485 -7.065899 -8.204321 1.804623 0.14660327 -3.155108 1.5434779 4.9432745 2.7248685 -2.3049865 1.148803 2.63495 5.6344438 2.277414 7.2159004 -1.592768 -1.3673544 -0.21190648 0.23547485 1.4651145 3.7101383 2.850353 0.6717625 -3.6329544 -0.12298014 2.245265 3.63427 -0.32703182 -4.0358357 1.3394905 0.11471787 1.1725593 1.1168087 -1.4370157 -0.39246562 1.8528384 -4.6330585 1.2464588 -0.6314856 -3.9173994 -1.5186828 4.6212482 -1.5378199 -2.1461413 2.7319734 -3.8644016 3.3336942 -10.117004 1.3289413 -2.8512967 1.832376 -3.844688 4.1682806 0.3774769 0.8298471 -3.3458757 -3.090559 1.8701103 0.64061296 5.99593 0.07216408 -2.1937919 0.053544417 -1.4608028 -0.2765232 2.0015144 -0.9258872 1.8655729 0.8174874 0.98142123 -1.7256137 -3.274833 2.2693043 3.7674108 -0.4515872 -1.1085225 1.2289419 0.09619683 -1.8111982 3.426262 -2.8165467 -3.2381058 -1.909602 1.0555832 -3.086061 -0.9163537 -1.6447083 2.922375 1.0955808 1.4099869 -3.1638844 4.2018886 -1.7750928 -2.225757 -2.668357 1.5794141 1.5081292 1.4038846 4.2140617 -1.7445675 -1.0823302 2.76699 -2.6165242 -4.2660375 0.49705213 -0.43367216 -0.3275966 4.7483735 1.4445119 0.07869778 -0.4518166 3.8455617 2.47906 5.9063354 1.2927293 3.6468053 -1.6786625 0.1829399 -5.580259 2.3264914 -0.11511058 2.504738 3.5009074	10-methyldodecanoic acid is a methyl-branched fatty acid that is dodecanoic acid (lauric acid) substituted by a methyl group at position 10. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It derives from a dodecanoic acid.
78168	-2.3052719 3.2661598 -0.9836946 0.4142273 -0.1528258 -2.6629946 -0.6738754 2.227505 1.8869421 -0.7857827 0.37364453 -2.1969357 1.1997652 5.6920247 0.54855764 -0.1856543 1.3114929 1.7838225 -6.547191 2.723118 -2.3665538 -3.1716197 -1.0477246 -2.7632008 -1.3488015 -0.95661736 0.11819283 3.0264199 -1.2180003 -1.5696069 -0.51188016 -1.7746565 2.6479468 2.0295763 2.9513588 3.2686727 0.44925505 1.5142925 -1.319822 0.33688056 1.1627092 -0.7938344 -0.30151278 -2.3847513 -1.7225564 -0.47893602 1.59902 1.5641466 0.46651143 1.5864545 2.405958 -0.58763665 1.4216119 1.8196018 -0.4331847 -2.9979308 0.08795373 -2.9194477 -2.3451047 -0.5958554 -2.8355331 1.1312666 1.0650046 0.53092897 -1.7491992 1.383981 -1.0982981 2.5230477 -0.5482762 0.015138239 0.32761124 1.5412621 -0.6553849 -1.3972678 -0.79124725 -0.6139738 -2.0695064 2.594698 2.4221833 3.4817734 -0.002749098 -1.8933539 1.8120246 1.4799496 -1.4279102 0.20562807 2.9694185 0.45261082 2.314046 -2.1882133 -1.3805047 0.64968896 0.20901515 0.38211888 -0.9453465 1.2915413 -0.043334305 0.44224843 -2.721048 -0.35533357 -1.4312797 -0.70203006 -4.322932 -1.478249 3.2369819 -1.2862049 2.3865993 -0.54877174 -0.48586962 1.3950411 -0.6115186 -3.0959723 -0.85734797 -1.8593715 3.1526942 -1.9999741 2.4137428 -0.022118196 1.3220179 3.786927 1.6382082 -0.018300794 -5.0351896 -1.2483923 2.3305216 -1.9986295 3.7857533 1.0259469 1.1248344 3.640208 4.217671 -0.23278543 -4.5083222 1.7146412 6.3547335 1.2663002 2.294433 -1.4464126 4.188315 6.2692194 -0.9528874 -1.3743482 0.4323895 3.807994 4.9868636 -1.2871294 -0.9417115 2.6422284 -3.7347536 0.53323275 2.6378486 1.2222769 -8.816461 -0.6160995 -0.5834304 -1.2839987 5.5401864 -0.113537796 1.4351445 -3.7972882 -1.1320529 1.8258325 -4.071654 -2.5024018 2.6029 -4.036257 4.181847 1.4847101 -1.2885637 -0.89301616 -1.0026671 -0.0301252 2.8835843 -3.075454 1.1900983 -1.3829138 1.9348825 1.5297401 0.35795754 0.9039421 1.8603326 -1.3427829 -1.2743101 -0.37418887 3.2588084 -3.4035134 -1.3974602 2.1957302 0.23581514 -1.6415483 4.759668 2.2894464 -0.111228734 -0.58258045 -2.7686875 1.492234 1.3478212 -1.388546 -1.9936361 -1.2047429 0.64941275 -5.022011 2.6748686 1.7743343 0.2499235 2.1350727 1.1212082 -1.6991078 2.781542 2.2880194 1.3780334 3.8651848 1.3554411 0.8136961 3.3173387 -0.023476576 -0.78958976 2.033806 -1.1542287 -1.6536556 -0.3480067 -3.2210183 -2.1043005 -0.1156511 -3.8138971 -1.9780061 1.1529623 -2.7906272 1.1175221 -3.3178878 -1.364835 1.605332 0.34771198 -0.10439904 -1.140101 -1.3908987 0.87747735 0.1721314 1.436032 0.12512058 0.9823207 -4.3195267 -2.8931062 -1.102045 1.8046329 -1.1835649 1.8489733 0.7913661 0.118818365 1.8104752 2.6977057 1.5254525 -0.1635819 1.2509279 -2.416621 -0.38105518 1.9275203 -4.822938 0.32455644 -1.2099503 -1.0039259 -2.856276 -2.9505162 1.5038838 -2.8445175 -0.061479814 1.4914691 0.36565393 0.45823592 -0.43321532 1.5101221 0.91885394 -0.84204596 2.9343998 3.2809002 0.50621325 2.384475 0.464912 0.39208955 -1.9325814 -2.0303607 -2.39949 -2.806217 1.7782137 2.6783392 -3.088559 -0.70255786 1.0867183 3.123934 -0.3294525 0.25168243 -0.21570727 4.3819556 -1.3371817 0.4825475 -1.2711284 0.33360678 -0.39997074 1.281718 1.8222963	5-hydroxymethyluracil is a primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position. It has a role as a human metabolite. It is a primary alcohol and a pyrimidone. It derives from a uracil.
5280929	0.45105308 12.922139 -8.060046 -7.623133 -9.411295 -9.988029 -2.1995354 10.94048 1.654551 5.9652195 3.3589427 -20.817165 2.148549 18.885183 3.3114293 -11.16919 19.33848 1.9860408 -23.467716 5.6899595 -7.675906 -20.718536 -8.378774 -15.944617 -7.106448 7.766255 2.4101014 21.147032 -10.036465 -17.404797 -9.722142 -3.525058 9.081676 18.205 7.612394 13.9871 -1.9355553 17.557589 -3.2541912 10.897285 -7.855101 0.392633 9.6396055 -16.723825 -16.431652 2.1960542 3.4486551 -1.0331074 -1.6536107 6.7631316 8.3043375 -3.322892 9.84332 18.458014 4.169512 8.407536 -0.9892919 -4.8832073 -2.5041666 -2.7109904 8.385676 -12.797302 -2.1340408 20.354635 -7.7282443 -3.3292634 5.7736826 14.034094 5.0665708 -2.575656 5.363653 5.2760468 -18.331623 -4.649728 2.0742798 -9.258114 -6.7316227 14.7461405 13.288106 15.703306 -0.4818451 -16.070215 1.4437404 13.758736 2.609465 -4.4579806 0.48672688 7.3249617 12.359608 -11.151796 -4.876618 5.84544 5.841574 0.5440937 -3.3708365 11.030746 1.3153486 -1.5990187 -8.223029 -2.838882 2.8840456 -18.456928 -21.462776 -9.472453 2.1430094 5.4248567 -0.7381147 -8.908235 -1.8158127 14.264151 -7.527062 3.2586741 -14.236461 -9.445054 7.9431567 -7.458877 8.536516 -3.6083853 4.79082 22.148232 9.616058 1.5565675 -17.092543 -7.816909 10.325042 -20.536123 19.814707 7.875369 -3.6576762 14.566488 14.116824 -5.0356817 -19.053679 2.508276 29.001274 6.7281976 3.18875 7.287949 34.935432 17.540169 -12.093416 -3.4805408 -3.2406497 15.114191 13.95003 -23.92868 -13.897392 9.924733 -14.052156 5.3139215 3.3614073 -3.004011 -35.559483 0.32140994 -4.071224 0.0542733 22.475512 16.169537 18.196333 -14.065729 -17.995527 8.982023 -10.535728 -14.102004 -1.1481729 -10.62751 24.649023 11.293967 -10.364682 1.6166633 -0.9428479 6.012759 12.281067 0.37668997 -1.4647956 -4.910142 16.392876 14.181867 -5.7346926 0.6216655 9.644533 -7.894524 -19.098108 -4.0949574 18.220076 -1.5242395 -20.459934 12.491372 7.3756666 7.28667 26.251331 18.17324 2.593042 -8.314619 -4.4268627 4.885146 15.307687 1.4806545 4.978783 -5.1867204 -12.660579 -7.27196 6.848163 16.500208 -7.5202117 -0.2653252 10.156127 -4.2669606 11.310253 9.37142 1.855638 16.690762 6.190794 -14.0001545 21.643715 -5.7351465 -9.474273 -6.63351 9.897128 3.3162167 3.3383455 -5.3458166 -16.183159 11.0137 -25.306137 -7.0267115 4.748443 1.0970681 -1.2185388 -4.7908807 4.5974193 7.5834823 -2.6393592 -16.265331 2.0717564 4.3324113 17.76922 -1.6288735 -2.8848195 -8.606949 5.2288756 -4.208984 -16.978323 4.789846 -2.4230592 -16.222204 6.9291787 6.40818 -6.276192 -3.4235742 22.18541 5.657985 -11.721854 5.053846 -4.573477 3.767649 21.520893 -11.024033 -0.6561315 -15.620663 0.04593849 -18.74379 -10.658197 8.133769 -12.770847 4.7827296 7.399356 -6.9559603 7.99017 -6.8996854 -4.347041 5.935253 11.999579 23.702616 12.090901 0.8767335 -3.9569821 6.106099 -10.53117 -13.352967 -22.227472 -4.461778 -1.4334592 -1.5866591 9.472267 -10.136422 -5.081717 2.1809258 22.42705 -4.2001524 17.805027 -5.025982 23.733925 -1.4544536 -4.279298 -17.624989 9.498594 -2.5703344 15.883502 14.821322	Precorrin-3B is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework and in which the carboxymethyl group at position 2 has been oxidised to form a lactone ring. It is a conjugate acid of a precorrin-3B(7-) and a precorrin-3B(6-).
11962742	-0.3357489 6.7951007 -5.3638387 -3.1069634 0.6138949 -4.1127825 -8.53807 1.8863071 -0.8563332 4.6273375 5.6356745 -7.588228 -0.45302343 10.92954 1.774629 -1.9631613 2.8605492 -1.4295154 -11.203807 4.403826 -5.741902 -3.539703 -2.9891136 -4.2043324 -3.7043967 1.4384815 -0.6672406 7.3103046 -0.4243015 -3.5151792 2.8970623 1.0829921 2.2329226 8.648576 4.9471188 2.481129 1.4531882 2.1688676 0.14097635 -4.30744 -1.2327359 2.5673742 -0.5150446 -4.3049836 -2.676905 -5.3626113 5.8791914 -4.051877 1.9844948 5.5140224 4.4603305 -0.91961926 4.196748 2.4863844 1.6621261 2.2346194 -1.2743309 -1.9620196 -4.3159986 -2.0630896 0.03485546 -1.0188112 0.79793054 3.5202134 -2.6865118 -2.0214906 1.2315183 4.677168 -2.281643 2.9382517 0.02981326 2.8310022 -7.8421693 -2.8294892 -2.4109547 -0.52639437 -5.6644526 6.402047 7.5296535 6.687904 -0.52502143 -2.5214634 1.1678426 2.8031902 -0.711158 -1.8360556 0.8443119 -1.171019 8.600348 -5.0249543 -5.680957 -6.1328373 -1.0676013 0.4038009 -0.7458275 3.0153189 0.5273013 1.3815622 -2.8131142 1.6109347 2.001139 -7.2772756 -5.801894 -0.04775118 4.268884 0.4281547 -0.66631067 -1.2067707 -1.3361989 3.939108 -5.131734 -2.4265966 -3.6810231 -5.1520424 7.7310514 -6.0063396 4.1647787 3.3252723 2.587236 6.3774357 4.09791 -1.7902275 -5.9434347 -0.8165962 7.9725127 -5.201208 12.957448 3.5204906 -3.2689323 4.7185855 5.6146894 1.368146 -10.567452 3.5651817 10.055049 1.9458485 -0.6253798 -0.64316183 5.5905533 6.193597 -3.2186053 -3.1876771 -2.3175468 4.8596983 4.544143 -5.7268057 -5.120471 5.1659417 -10.277029 1.5525223 4.8653126 -2.9722803 -11.054561 3.2047021 -2.121564 -3.1267717 6.029521 2.6145952 1.1876968 -8.511065 -0.9915017 -2.089923 -6.7131014 -2.6842928 1.9029837 -4.0094934 9.402617 4.3918905 -0.9013003 -2.1312866 -1.5365901 -2.4134712 6.6140757 -1.0007455 1.2950492 -4.382544 2.1995041 2.4492955 -0.90580845 0.95749843 3.2764401 0.19251078 -0.7318014 -2.540604 5.566376 -1.8338966 -3.9628563 2.7709756 1.7172174 1.1043552 8.636179 -0.48183867 -2.324469 -2.5796154 -1.865614 -2.2541933 -1.3667921 -3.0438707 1.444747 -0.08727249 5.05204 -5.70382 2.3544934 4.6048346 -0.37958008 3.0031636 -1.4451482 -2.1871161 7.13277 1.569867 -0.9460108 6.5973177 4.112228 5.6370134 3.1115537 7.3782387 0.8814188 4.4590597 -4.2069893 -1.3153255 2.8498864 -14.013061 -5.4277267 -0.9881205 -7.6924105 -2.1572418 4.0655665 -6.2673397 1.5800552 -1.4345398 0.6254386 8.110231 1.4058878 -5.1558647 0.31315297 4.0777893 1.099444 0.7037793 3.060483 -0.95467466 0.5333456 -5.1719527 -2.7736826 0.55540216 -1.0992417 -0.9416566 4.004293 0.8078032 -0.8868224 -1.7116964 2.4237556 4.8625975 4.867548 2.9946463 -2.842672 1.5630709 3.97744 -4.8567214 1.6652442 -4.185398 -2.2120085 -0.7634208 -6.9373035 4.432317 -6.252567 0.48632956 -1.3175627 2.2847688 2.073215 4.132981 0.43009472 -0.405572 1.695896 4.1117134 10.084651 -7.549065 4.9944696 2.2181506 -0.36000776 -0.9737322 -6.0861425 -4.63887 -0.6303592 6.888216 3.5394585 -3.8575814 -0.030261055 -0.6438492 3.0472345 -2.6368606 1.0552375 -1.7024449 6.44921 -3.9573557 -1.3699412 -8.0118885 0.84869033 3.2079313 -2.4793632 2.2722542	N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine is an N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration and the fluoroethyl substituent has R configuration. A cellulose biosynthesis inhibitor, it is the major active component of the herbicide indaziflam. It has a role as a herbicide and a cellulose synthesis inhibitor.
54683265	0.10474795 4.462168 -2.629824 -1.6417317 -2.776949 -3.693922 -5.5993195 1.9446744 0.26510218 4.995156 2.841701 -2.7157483 -0.73080075 10.766134 1.5495974 1.536238 7.6146235 0.40209123 -9.266599 4.4705486 -4.1757994 -3.8809352 -4.1008034 -2.800774 -3.2785127 -0.8080668 0.54943067 7.759489 -1.4302938 -2.7242024 0.70515805 -0.38804603 0.5711721 3.80079 7.0401864 -1.0203227 0.5476215 3.2257535 -2.9182863 -2.743135 -2.0446587 1.008911 2.990885 -1.2571974 -1.3594731 -3.3785334 2.5935981 -1.5206677 1.2338817 4.549844 4.7362137 -3.3592741 4.518946 0.50874895 0.95734566 2.2109907 -4.8674655 0.6852528 -2.9152098 -0.74338007 0.5180541 -0.8240216 -1.2827069 7.0905566 -1.6091839 -1.3808968 0.6796933 2.713564 2.1850631 -1.1906029 0.21689138 2.2483191 -4.2170167 0.736876 -0.21682444 -3.2481039 -6.131109 7.401877 4.9971232 4.4182367 -3.8908086 -1.8190936 1.8978314 3.5434597 0.37167358 -3.5446281 2.1597495 -2.6232238 8.371975 -5.4335732 -1.0102732 -0.28445774 0.3698426 1.2892702 -2.9154394 2.0963886 -0.7433099 -0.06615332 -1.0525099 -1.9426688 2.9502165 -5.138542 -6.7732296 -0.36837432 5.5129213 2.2834992 -1.7818449 -2.9759483 -1.9512537 3.835735 -3.1822767 -1.6359439 0.13529417 -2.005643 5.1293793 -5.5696883 0.37128037 0.518751 4.917757 3.3765109 1.3483286 0.98058885 -4.1135945 -0.7895548 4.9641643 -6.470356 7.3992367 1.8841822 -3.5057554 3.686003 1.8981076 0.7333667 -8.6343355 2.9050665 9.406851 1.0257015 2.678802 0.34736824 4.1973076 6.6759577 -1.6981156 -0.6089443 0.114798665 3.1201174 5.878309 -1.5734084 -3.4668305 6.4761057 -6.9134436 1.0301412 2.3227758 -0.6045535 -9.63989 2.35519 -0.46144205 -1.9446148 5.305098 3.879927 3.5571957 -4.6977997 -5.1899943 1.3282193 -4.4009824 -2.274204 -0.70079887 -3.1035123 9.639914 5.204322 -3.57632 -1.6435698 -0.24321803 2.0057702 2.8161404 -1.2671577 -0.45878732 -1.8586197 2.3213696 2.8552203 0.23260161 4.102715 1.0100759 -0.14305979 -4.093735 -0.9527534 3.6035 -4.690799 -4.320097 -0.5153506 1.0576149 0.1505602 5.978953 2.5537724 0.9443085 -1.1574142 -0.8907735 2.5803468 2.014192 -1.9951822 1.2189155 3.209976 3.4070807 -2.7416687 2.6084106 3.485854 1.2301807 0.81522 0.6848153 -3.6117222 3.109234 2.1388729 2.3508432 2.5944035 -0.017931744 -0.036123186 1.3844825 2.2770538 1.9981681 -0.3839669 -2.1798127 -2.5283518 1.340598 -5.5476227 -1.1974709 0.3285437 -5.5061474 -2.8298995 -2.211127 -2.1273274 -0.27049124 -1.4014975 2.2923396 0.69019496 4.0879955 0.045793176 -1.2950071 -0.15207422 0.7296672 0.99737245 -1.9495213 -4.173494 -0.6346215 -5.5719686 -3.242633 -1.1018058 0.338651 -0.317046 0.37274033 -0.00866916 -1.5522199 -2.400981 3.9130743 3.7750905 1.1932454 2.9438984 0.6461072 1.2388394 3.5649123 -6.922246 -1.1016278 -0.8014588 -2.7760913 -0.2932719 -5.982052 -1.3366574 -6.8522615 -0.34665763 0.9586188 -0.5622756 3.048391 3.2310734 -0.15334585 -2.876642 -0.6702554 3.1272087 5.1066294 -1.7368865 1.8438687 1.1312428 -1.3460763 -2.907789 -8.117173 -3.2773256 -3.0107136 3.694808 0.6334691 -6.2890515 -4.075212 -2.4349961 5.1338434 2.9863827 -1.0447294 -3.251065 9.008486 -0.74903286 -1.0147127 -5.3912225 1.7924205 -1.6162815 0.6465769 3.055285	Pyridoxatin is a member of the class of dihydroxypyridines that is 1,4-dihydroxypyridin-2-one carrying an additional 6-ethenyl-2,4-dimethylcyclohexyl substituent at position 3. Pyridoxatin is a MMP-2 (Gelatinase A) inhibitor with antibiotic and anticancer properties. Also indicated to be a lipid peroxidation and DNA synthesis inhibitor as well as a free radical scavenger. It has a role as a fungal metabolite, an antimicrobial agent, an antineoplastic agent, a DNA synthesis inhibitor, a radical scavenger and an EC 3.4.24.24 (gelatinase A) inhibitor. It is a pyridone, a dihydroxypyridine and an olefinic compound.
441441	-1.0330663 2.5345986 -1.2972311 -2.9033427 -0.81207937 -5.1550045 0.11484036 2.7852676 -2.0102625 1.7382853 1.4350613 -4.4875174 1.0938654 -3.1509886 -1.2238876 -2.125483 -0.1616672 -0.8370554 -5.6044273 3.185223 -3.5369382 -4.638495 -2.081161 -5.9303265 -1.4695168 1.8356105 2.5897355 1.8740392 -2.8732467 -4.6273727 -1.1700583 -1.6384526 1.554322 4.5982037 1.4483794 3.9649134 -0.9085484 3.7697961 1.1530129 6.0217533 -2.7647185 0.6593022 -0.80532354 -0.4458573 -4.7156825 0.6076244 -0.2470089 0.8743964 -2.607713 2.8108518 3.2530353 1.6160069 0.29494396 2.5663967 3.1948798 0.29810515 1.1445388 0.53289086 0.5074521 -1.9695349 -0.2851938 -2.681574 3.2493236 3.4051743 -3.6143017 2.7030973 2.8974 1.3931152 0.07090128 1.804902 2.4263685 3.5179217 -4.4492598 0.18244663 -2.1632502 -1.3499289 -3.1196084 0.008647371 0.84571034 3.4218395 -4.2359886 -3.4007733 -1.2852678 3.0631015 2.794064 -3.125063 -1.3940849 2.539367 2.7168443 0.12205745 -0.9916392 0.47077602 -0.08651197 4.191628 -0.9208218 0.6590971 1.3146129 -2.4920478 -2.3736007 0.30911195 2.5418696 0.92082137 -2.953295 -2.374361 -0.65020716 -1.3394146 -2.0403438 0.2650432 -1.0140344 2.825629 -1.2299926 -1.9384807 -3.7200289 -0.06142296 0.53582853 -1.2411327 1.6147869 2.9106002 0.74795985 3.6189256 0.4630443 -0.18464315 -3.0093331 -1.2233721 0.12758093 -1.9214854 5.098423 4.2724447 -1.5297697 1.3109426 4.6077294 0.8929464 -3.784517 3.2491987 4.060694 -0.5184245 -1.365559 0.108020455 7.940247 0.21229865 -0.36388037 -0.6327582 0.1776609 3.718368 5.472984 -6.1476507 -2.5196354 3.471832 -2.2290003 1.4440861 1.2339051 -1.1294385 -2.440439 1.7639495 0.7446933 0.83119595 5.88342 2.5071557 3.2631407 -1.2093056 -5.230898 0.016118031 -1.4297185 -2.627897 0.9316374 -4.344478 6.728709 3.1379905 -3.4849482 -0.34957635 -1.1078212 2.0758169 2.1237624 0.20731522 0.03410948 -1.2357638 6.806501 4.56512 -4.2412577 -5.4821897 3.6015806 -2.418987 -4.4197454 1.2205193 3.2215765 2.5973275 -2.3798566 -0.59377515 2.0632594 1.4536991 4.1181545 3.3338678 2.2607892 -2.171228 -2.0995424 1.3325071 2.6828537 1.617316 1.1052911 -1.747566 -4.8020506 -1.5121372 0.99759823 3.150101 -1.1140199 -1.4970692 2.8314228 0.7256602 2.8808486 2.6311402 1.1353016 0.90660274 0.7218261 -1.0652558 3.5911648 1.0560669 -4.0961366 -0.9451863 3.7427058 0.34761342 -0.6058841 3.287387 -3.6159353 2.9594638 -5.983449 0.79285634 -2.3196962 2.7160473 -3.0568962 2.4634712 -0.1969876 2.8768191 -4.224201 -2.241161 0.8841505 1.2532566 1.9436522 -0.7660599 -1.4648777 -0.79615116 1.3030456 0.98238873 -0.2431132 -0.018851483 0.41376767 -3.5308728 -0.36247742 -1.4695655 -2.7183456 0.60601246 5.05262 1.3354576 -0.98005897 1.9646218 -2.6099849 0.17332643 3.4148808 -2.705369 1.1804969 -0.3855874 0.20441402 -4.478938 -0.69838154 -1.4208527 0.40671927 0.38204962 3.6612773 1.7863513 3.0878046 -2.6245499 -1.8974283 0.7661396 2.8526437 2.8055487 3.289247 -1.2820783 -2.057301 -0.7908519 -1.1962928 -0.72874886 -3.924624 -0.17025128 1.0452976 -0.057929307 3.0912576 -1.4807444 0.9275148 0.99471086 2.0572224 -0.7323841 6.3121786 -2.541723 2.2111435 -1.4055997 -0.918175 -4.042065 1.504757 0.61880994 3.559509 2.3744287	L-alpha-amino-gamma-oxalylaminobutyric acid is a monocarboxylic acid amide obtained by the formal condensation of the amino group at position 4 of L-2,4-diaminobutyric acid with the carboxy group of oxalic acid. It has a role as a metabolite. It is an alpha,omega-dicarboxylic acid and a monocarboxylic acid amide. It derives from a L-2,4-diaminobutyric acid and an oxalic acid.
52952011	5.8830643 4.62167 -4.224128 -2.0809326 -5.8266597 -6.64424 -8.669451 0.22235662 4.814712 10.328789 9.263135 -6.7945805 -2.4286654 14.46407 4.904133 -1.6797954 15.279621 -1.9084009 -13.446361 4.908301 -3.2511818 -16.099403 -9.671728 2.0563264 -8.183189 0.16671732 -1.3692697 16.459887 -0.28697863 -8.714067 2.31896 -0.34747353 -1.2646328 7.8511653 11.198684 0.7427796 -1.4537387 6.1835985 -5.831934 -3.2671201 -5.3610115 7.790389 15.807592 -6.5011826 -2.9442506 -5.871344 2.678167 -1.0367106 -1.4637502 6.813379 9.036249 -7.8467593 8.767518 1.4657984 2.4963088 9.613117 -2.5431595 4.6172395 -3.1203594 -0.9534226 11.213584 -6.877191 -5.526921 12.776224 -6.051073 -4.0438166 6.162877 6.853096 2.8244085 -3.133509 -6.9816437 2.5738382 -9.552202 -0.9179005 6.1366963 -5.304635 -3.9819999 12.368741 5.4911594 7.653439 -3.3315666 -2.786854 0.13221698 10.283684 2.2954917 -7.175182 3.6587968 -6.921699 12.918484 -6.324238 3.2547119 -1.0534699 -3.414816 1.2727706 -3.5077894 6.013993 1.0298245 4.512813 -6.7896194 -6.129562 -1.1412772 -13.70458 -8.677423 -0.47286332 9.376153 6.524959 -5.6701045 -14.091836 -4.2523 9.61031 -10.249832 2.8663025 1.49567 -1.3920408 10.48534 -5.204588 0.72929066 -2.072492 7.73229 9.037099 4.330492 2.3384397 -3.4932272 -3.2519348 12.411698 -16.179296 12.588704 4.6697187 -3.750641 11.346221 3.7352943 2.0361116 -9.67948 3.0884666 13.125742 6.257581 5.0772963 4.9545627 9.074357 12.641941 -4.551593 -1.9073591 -1.1118026 5.446407 4.0682354 -7.6692357 -7.5496826 4.7147365 -6.731469 -2.3595452 -2.7623746 -4.235165 -11.004831 1.6823697 3.547184 -2.0829835 7.1767073 4.655655 8.111122 -6.991346 -7.6265 3.090614 -5.937075 -5.9530754 -9.515263 -0.5073272 12.347716 5.5613685 -12.267638 -6.4992704 3.0667233 9.664335 1.6008972 2.4408023 -3.0608356 -4.5266294 -0.9762597 8.891134 -2.2177603 4.0289917 -2.8625658 5.8363404 -11.449922 -2.709503 4.456708 -0.6556514 -9.734306 4.062578 3.1092892 2.507871 9.012095 5.1258154 3.7544925 -4.3287244 4.304304 0.20412858 10.957638 -0.1556525 1.0939871 4.4022284 1.1525869 -3.123598 5.145406 11.897373 2.5621123 6.084948 7.2063518 -1.7624024 4.7696247 6.317312 0.46527344 0.7382755 -4.9221025 -9.576576 3.698416 3.1124566 0.7446655 -2.856134 -1.2616822 1.5762496 6.7680616 -8.580008 -6.5529 -0.79683506 -0.68684334 -9.86393 -1.4515393 2.5273314 2.644056 4.700658 1.6174111 3.6559231 5.212286 -5.341472 0.956794 4.3314385 5.4612 -0.49915317 -3.1577513 -12.517862 -4.990474 -0.16325441 -7.645399 2.7532732 -6.451857 -4.1059737 0.6414502 6.540387 -5.431543 -8.198323 3.2681193 4.3270626 -4.6072617 -0.18251784 -0.66803527 8.7682085 7.2133756 -4.8619614 2.4867933 -0.8064732 -8.2699995 0.16816103 -7.4432445 1.3878242 -8.083561 -6.424801 0.53460336 -1.5834358 5.05352 -1.699018 2.1519556 -3.4826324 -3.0094223 12.40321 8.513546 -3.2439737 -0.5864198 3.2591512 -2.339223 -6.4354806 -14.214499 -4.6302605 -0.46390918 4.9239035 1.7418834 -7.410665 -11.36218 0.8518665 12.050006 4.8095164 5.842057 -1.0069185 17.484055 3.100125 -5.0498075 -15.089688 4.3355894 -4.676269 0.76465094 9.482473	20,21,22,23-tetrahydro-23-oxoazadirone is a limonoid that is 20,21,22,23-tetrahydroazadirone substituted by an additional oxo group at position 23. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a limonoid, a tetracyclic triterpenoid and a butan-4-olide. It derives from an azadirone.
6175	-0.67853427 6.016445 -0.40599668 -0.14346734 1.6192776 -10.977515 -3.5128496 2.473349 4.542448 3.5290637 2.444059 -6.7014685 -4.166838 7.345349 1.044225 -1.8689446 2.5530043 -2.0524454 -13.057539 5.002789 -3.1871672 -5.1426015 -5.8144913 -2.3791578 -3.7143338 0.8103541 -1.368043 3.523392 -0.0006833747 -4.914783 0.88616514 0.08380042 1.9239247 4.0140195 7.493805 0.37514982 -0.5803329 2.8726916 1.7072557 -2.2736862 -3.7154114 2.599254 -0.2817508 0.04569018 -4.218595 -0.5817678 1.2225094 2.5043626 -0.31798366 6.698555 4.7230678 -0.78037 3.2376256 1.456831 4.035978 -0.5419875 -2.133483 -0.74328536 -2.525625 -2.0670402 1.7883732 -3.002832 2.0213332 1.5476273 -3.8062704 -0.4849965 1.1678164 3.2175775 -0.6380347 -1.5278398 1.2949008 2.068887 -4.8340693 1.6826799 -1.2913507 -1.2011336 -5.9391737 6.4298334 1.0873774 2.123962 -2.1128204 -5.3167405 -0.34450883 2.211253 0.36415368 -0.44090468 5.124802 2.6179972 4.162717 -4.011157 -0.9500032 -3.3213146 0.77114177 0.8020412 -1.3452199 -1.3236591 2.7157931 0.7497473 -1.4770993 -1.085219 0.9193002 -0.086522534 -7.1291127 -0.13512309 4.7986064 0.5893696 2.499545 0.80623645 0.75613606 4.1235 -4.195681 -0.5039817 -0.64691836 -2.663318 8.752304 -3.647257 -0.18658169 1.1436682 5.899261 4.896912 5.6543264 -1.3559164 -8.24307 -1.5329726 4.483543 -6.240175 9.344222 5.034363 -3.462171 6.0785866 1.4098186 2.4534209 -6.3190145 6.2511644 11.792854 1.6637201 3.0902526 -0.009176663 6.8019633 6.844175 -0.98718 -1.1821835 3.1239953 2.94827 11.760145 -1.8748739 -4.0102367 9.144783 -7.1987586 1.4726778 7.215611 -0.480329 -8.748232 0.4056783 -1.4879521 3.3076992 8.78454 4.764761 7.478052 -4.9682183 -5.0597897 -1.8340263 -7.0094166 -3.047651 2.3702288 -3.9639113 15.539927 3.7026172 -3.3329897 -0.91953135 2.8759398 0.5592946 6.0039673 -2.8834298 1.141328 -0.7554123 5.7924867 2.1829112 0.70616496 2.287505 -2.5070498 -0.21962447 -3.4613776 -2.1110058 3.5548782 -2.4367068 0.20981312 -3.3274443 1.5019015 -2.827333 7.1772156 -0.3540977 0.64368105 1.3674994 -2.4931655 4.3971114 0.22420773 -1.5226178 -0.43061742 -0.38810793 0.5502763 -3.7476504 2.351443 5.4975247 3.0959618 1.0474805 0.6088811 -3.4954686 3.4152071 3.1057494 1.345253 2.288327 -1.3547792 2.9833217 -0.82536775 4.983071 0.40918416 3.2022781 0.72769487 -4.175237 -0.4778111 -8.952597 -2.3696096 2.2015083 -4.2920914 -4.428716 -3.393204 -2.50579 2.2342088 -2.0744808 1.5751889 3.1878805 1.0816188 1.9792842 -3.021665 0.07026747 5.4583197 0.543521 -2.7162898 -2.875854 0.5471917 -4.642659 -3.9415915 -0.10854924 2.3418653 -0.15535127 1.8047637 -2.9603355 -1.3696 -0.7161562 4.181309 3.8581138 0.122342825 2.1110125 2.4996212 5.602278 0.0087260455 -7.649081 -3.6696453 -0.82563287 -2.9354546 -1.8976912 -1.1245127 2.5244026 -0.12772253 -2.506277 2.269104 2.0876186 1.925886 1.1050019 0.42541224 2.0630405 1.8925155 0.6137572 8.967746 5.114334 3.0059788 -3.1408956 0.87821084 2.2325494 0.8805067 -4.030858 -0.33080775 0.4122839 4.046353 -4.801047 -1.9012125 -3.7304635 3.8498611 0.56028724 1.047863 -2.2836816 9.426862 -2.2069786 1.5650505 -6.5965176 -0.51465815 -0.680025 1.2002609 2.2273152	Cytidine is a pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a cytosine.
663	0.075614534 1.017193 -0.19348806 -3.0583375 0.9795481 -5.087222 0.012335777 3.1424947 -2.877488 3.1465044 1.0295644 -5.6915164 0.34704164 -2.280766 -1.7601976 -3.5803587 -0.6552416 0.10194662 -3.886869 1.920548 -4.0874567 -1.8123106 -3.6539001 -5.629535 -1.21705 4.497235 1.3072464 3.542775 -2.2400744 -3.3586316 -1.3233153 -1.8669825 -0.023023888 4.5099874 3.0323362 0.9946534 -2.9371371 5.252786 -0.71274024 4.7315927 -1.5596211 -2.967421 -1.667965 -0.35310787 -6.1198664 0.06201966 -2.1853223 2.7942443 -2.1093328 3.0255573 0.9831356 1.0588202 0.8348672 2.8906684 2.2884972 -1.6831146 1.0687152 -0.5410911 -0.42505324 -2.0023923 -0.13584617 -3.0823011 3.1778262 3.587174 -1.0316296 1.7919666 0.68115985 0.46148914 0.74191225 -0.3260451 0.9720505 2.346409 -4.9818635 0.3983303 -1.6561615 -0.8729141 -1.3181434 0.26084623 0.25075635 2.2355144 -2.87176 -1.668626 -2.7247925 3.8104353 2.3128214 -0.88346136 2.0261571 2.9365273 2.4397092 0.56249064 -0.9002232 3.2244663 -0.4121674 0.93980086 -1.138735 -0.06961542 -0.33264464 -1.52398 0.731259 2.4756064 2.9545388 3.2366543 -1.9401007 -0.92790115 -2.5643275 -0.0999458 1.3163458 1.3743486 0.7481109 4.491409 -0.4680012 0.8250771 -4.3398795 0.38987458 0.56690395 -1.4165975 2.3551617 1.0999002 1.6322215 4.252039 4.0183363 0.92336893 -3.1336513 0.87928015 -0.89002615 -4.6069717 4.02376 4.2368393 0.9543563 1.5673673 5.9771466 -2.4274383 -2.5059335 2.8909004 2.8078163 -2.0851383 0.11934547 1.1678233 7.887563 -0.70703536 -3.33775 -0.40895757 2.5790145 3.7401533 4.5794063 -5.508262 -2.2377386 4.506637 -4.572766 1.8781576 0.1606077 0.76229995 -3.5571294 1.2318401 -1.1416881 0.13227719 4.5687647 3.9978795 5.628818 -0.44339526 -4.2902145 -0.29300326 -2.0061154 -3.7311149 2.3629744 -2.0455534 3.3323994 3.0233607 -1.8390253 1.3273052 -0.37441933 2.54639 -0.055160858 0.13015933 -0.8241111 -1.9693358 6.726892 4.021626 -4.83327 -6.8958592 2.5675495 -1.3642569 -0.8996037 0.9023622 4.780398 1.4870255 -1.2510518 0.05370003 3.2722425 3.8448324 5.177926 5.88365 -1.7812663 -1.4178617 -3.5692413 1.7722516 2.116827 3.271 2.3439772 0.1714426 -3.7270305 -1.1049938 3.20572 3.5163045 -0.20321736 -3.7866855 0.8812157 1.3030564 0.79279584 1.8873813 -0.39886034 0.82966876 0.45736995 -2.5008397 2.4957647 0.5852857 -3.541991 -0.3895889 3.8551521 -1.0459875 -0.06635308 2.220551 -2.7378354 2.417655 -8.673715 -0.07245126 -3.9585824 0.7316763 -3.8400152 3.6328182 -0.96892166 -0.067080356 -4.9804053 -2.145353 2.1223593 1.4251784 5.551137 -0.77908474 -0.88525426 0.07238223 1.6641188 -0.09990661 -0.2583721 -1.366987 0.9286781 -0.9173645 0.23794638 -1.5081482 -2.1785064 2.2214851 4.203537 1.0103772 -0.6709722 4.1171937 -0.08196743 1.6336594 2.8501847 -5.16177 -0.955433 -1.1444092 -0.13489379 -3.947524 0.37005278 -1.4715996 3.2910533 1.118531 3.0887628 0.8021063 3.96924 -2.3155227 -3.710054 0.3036363 3.5993993 0.7306256 1.9183109 2.517961 -0.61551917 -1.3042647 -0.41261974 -1.9430116 -1.4197953 -0.60293484 -2.0577667 -2.5859938 4.2432294 -0.9151559 -0.11226447 -0.25291526 2.1953545 -0.5854726 5.743202 -1.092886 2.328606 -1.4734426 -1.2145767 -5.639287 1.0267231 0.8816247 3.9205923 3.737707	Dihydrolipoamide is a dithiol and a monocarboxylic acid amide. It has a role as a human metabolite, a cofactor, a Saccharomyces cerevisiae metabolite and a mouse metabolite.
6306	-0.026751585 1.550026 -0.94627833 -1.9630578 -2.0212736 -3.5359058 -1.1950111 -0.01871626 -2.3789861 0.37345546 2.1495242 -4.931325 0.66667324 0.19541647 -1.2926834 -0.9729403 -0.9565654 -1.1616199 -4.2685986 2.0385664 -3.0739675 -2.5218854 -0.33803606 -2.4731264 -1.6878757 0.73076576 0.052101195 2.1336577 -1.0949521 -2.1660619 0.72688913 -2.138052 -0.8239365 3.0120869 2.5901654 1.393014 -1.7555025 1.6579996 0.3105682 2.7428427 -1.1194811 -0.18246655 -1.3434644 -1.587757 -2.8728652 -0.5756642 -0.3824409 0.80337507 -0.7031757 3.0394967 2.1994188 1.0366101 -0.5621365 1.8013874 0.98936 0.45282775 1.0282322 0.46135175 -0.7019407 -2.1227431 -1.178618 -3.5518441 2.3772624 4.6777024 -1.3593588 1.328783 2.7714617 1.8368056 -0.57802665 0.43647048 -0.045683295 2.1777854 -3.1076577 -1.3991487 -0.8620087 -0.5680665 -1.4766037 1.5035839 0.16647393 2.5768301 -2.0291154 0.024006736 -0.8459083 3.2440224 1.6603577 -2.277749 -0.110687345 0.5960984 3.6995797 -0.39736107 -0.43648708 -0.48573387 -0.9191764 0.9020263 -0.46832183 2.8790736 -0.015118912 1.2232215 -1.6130753 0.19470829 1.649301 -0.14092924 -1.1288645 -1.0074272 -0.46020842 -1.0477993 -1.0352852 0.99142164 -1.5499843 0.9895327 -0.66354734 -2.666268 -3.1277192 -0.23604444 0.5543475 -0.25498307 1.2944832 2.7270315 1.6410342 2.2700424 0.7235259 0.45711625 -2.1831052 0.32719374 0.72585094 -1.7429422 3.4635787 3.5893538 -0.51772153 -0.5502811 4.0587583 0.14424644 -2.6569 1.80748 2.4452264 -0.4990483 -0.58952427 0.8590542 4.984796 -0.6566491 -1.2708857 -0.50235385 -1.1630645 1.3175523 3.4693692 -4.3705006 -1.3170226 1.5278624 -0.88342154 0.5577616 -0.7314656 -0.70724237 -3.901743 1.4048259 0.6795802 0.06136729 2.4188507 2.0494907 2.0970669 -1.2370305 -2.206631 0.23530406 -0.6902809 -2.7419498 0.44331712 -1.6735848 4.0505247 2.1904387 -1.5554035 -0.2243917 -1.0102172 3.3516858 0.547075 1.2067751 -1.5281526 -0.9455042 4.6077366 3.4471302 -3.336369 -4.9408336 1.5322808 -0.78463817 -2.625612 0.69717723 3.214352 1.0595658 -1.5594176 0.4641656 2.1134477 2.4990952 2.095841 2.6369116 0.87490547 -2.0297663 0.41331404 -0.20653875 1.8168496 1.2332999 0.49697372 -0.99028003 -1.0837587 0.15018055 1.1975031 1.5790255 -0.35582125 -0.71867585 1.5448052 0.21387222 1.8205097 1.1187441 1.008773 -0.56588984 0.34521896 0.63119024 1.3053454 1.423204 -1.987394 -0.33563763 1.7852598 -0.076188445 -1.0723093 -0.08443637 -1.9366429 1.7411684 -5.204611 0.6596478 -2.0821707 0.97665703 -2.4827747 2.1428936 0.9469913 2.4499536 -1.973894 -1.8169742 2.1017735 0.7371005 1.7861978 -0.54441386 -0.8184543 -0.8324138 -1.0833441 1.2047256 1.5670041 0.20326841 0.45822668 -1.3649142 -0.949679 -1.347205 -2.2014737 -0.3247518 1.9846872 0.88707495 -1.1988997 1.2524332 -0.53352654 0.0497343 1.0338764 -0.53035015 0.26886606 0.8285055 0.2437345 -1.2315456 -0.75517327 -0.118603334 1.2765055 1.1294379 2.0379581 0.25282764 2.144505 -1.2046548 -0.18353203 -1.5454402 0.04972413 0.20664276 2.2760007 -0.29979953 0.19194196 -0.14431812 0.35940424 -1.3389714 -1.8756907 -0.024669886 0.24396272 1.8918619 3.139791 -0.02814741 0.32111713 0.5244225 1.0002066 -0.28115007 3.943268 -0.905511 1.9952254 -3.3143215 -1.6172199 -3.590081 -0.89013064 -0.016750764 0.46270016 1.4661597	L-isoleucine is the L-enantiomer of isoleucine. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a plant metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, an isoleucine and a L-alpha-amino acid. It is a conjugate base of a L-isoleucinium. It is a conjugate acid of a L-isoleucinate. It is an enantiomer of a D-isoleucine. It is a tautomer of a L-isoleucine zwitterion.
5282105	2.2414122 7.8301635 1.8261038 -8.683871 1.091327 -6.937938 -7.56187 4.0611615 -10.8183775 8.353908 14.4991045 -8.975973 6.7640705 3.4652672 4.643015 -4.1042356 6.429232 6.8398705 -14.68435 3.3730478 -3.6766877 -4.771278 0.9390991 -14.201373 -3.0060716 6.474627 3.5236733 14.203552 -7.279934 -7.2369847 -0.75470334 -6.6198697 -1.9994127 6.2321453 11.63452 9.333537 0.14891984 11.674627 -0.3563217 6.3762126 0.24879974 -10.288836 -1.0236373 -4.3279104 -9.088742 1.9905181 3.3164146 0.43679494 -2.6713245 8.088729 10.296626 6.7113943 8.58388 7.535286 1.5456399 -5.8176136 -3.2546523 -0.9100194 0.16603643 -4.950482 -1.2551105 -10.06351 -0.62778896 12.525572 4.0268188 0.49071148 1.6914788 -0.5135603 3.8221307 -6.6655426 4.785133 -2.5233276 -4.961642 3.2616415 -2.352055 0.9320303 -4.641035 10.840748 7.3574643 4.968889 -4.2355046 -1.7594476 2.139636 10.093074 2.7250648 -1.2181716 -1.2446307 -0.97332865 14.628378 -9.849465 2.0920672 2.1694753 8.097633 -1.6780912 -0.58729905 -0.94105977 0.3915563 0.80532366 -0.66430306 5.0721717 4.5134993 0.37830606 -8.3606615 -1.7534432 -5.241412 6.5060825 -0.42181936 -1.1529434 5.6767097 7.7040143 -7.757039 0.46405607 -12.855631 -4.594243 2.1399758 -0.33064777 -5.3574758 6.5556707 6.0930996 12.61191 15.285463 0.6945502 -0.1688924 -0.3772956 12.219584 -21.24147 10.101825 15.448078 -5.039238 11.978223 12.393883 -7.4216375 -7.341726 2.5942066 11.576561 -2.324314 1.54195 -1.6629698 14.663963 6.416789 -4.784521 -0.19828081 3.0112548 6.7791553 12.620433 -19.22584 -4.567461 10.297416 -11.931959 0.6862625 3.674132 -3.8948371 -14.088846 3.9753454 -5.505612 2.9039328 3.8650723 9.491372 14.249248 -6.8215337 -12.465794 5.2874994 -2.7003937 -7.4951096 13.723977 -0.50062984 6.804689 11.935411 -5.423035 3.9338048 0.030356765 7.7698045 1.8408875 3.0931888 0.55708456 0.840656 14.037448 3.2382023 -11.837634 -6.0705433 4.4949064 1.2485485 -8.184762 -0.4342184 10.348697 2.6441934 -5.622162 -0.36033982 3.4524252 8.30028 4.739528 11.318917 0.16896135 -2.0357788 -1.0720617 5.2243814 7.0567827 4.6051087 5.825232 1.4299171 -1.302637 -3.3231573 3.9096646 1.7440746 1.2401028 -6.497734 0.6140219 -4.1963673 4.8887606 -0.6730022 -5.1329994 5.4752493 8.094926 -10.430842 5.3243794 -3.4319687 -2.330082 -5.0820293 6.122 -6.109951 -2.470649 7.438051 -9.129052 3.7154446 -19.671007 5.1273603 -4.8042707 -1.7938753 -4.94368 2.6240132 5.4057417 4.838262 -2.0011845 -7.4279814 1.0177749 1.245948 9.623484 -1.9962993 -6.203204 -5.4091673 -1.1906039 -3.0808873 0.93871146 -2.2919688 1.268354 3.4030154 -0.01754576 -0.8732351 -5.229648 13.983119 10.490217 4.105418 0.09631817 2.288357 1.2947854 -6.2345424 11.386661 -6.4543605 -8.258044 -8.653228 4.7781215 -7.8899937 -6.9548936 -2.6543305 0.2025762 1.754681 6.7060747 -2.9855273 10.372302 -0.7025707 -4.3513794 -2.9014962 0.450967 7.014215 2.0625482 9.967994 -0.18692282 3.6126528 8.859125 -4.876074 -10.580458 2.4918973 -5.87947 3.6513429 11.281989 5.8452663 3.6799517 -4.4720135 10.192061 7.473434 6.9092627 1.9039428 7.360045 -0.30144662 5.238409 -4.077501 5.7694955 0.16332217 2.455109 3.6750968	Arachidonoyl dopamine is a fatty amide, a member of catechols and a secondary carboxamide. It derives from a dopamine and an arachidonic acid.
957	0.95644265 1.5212613 1.4587443 -2.5240948 1.057908 -0.8906158 -1.2192917 1.6942728 -2.605959 1.9191982 2.409605 -3.6978989 -0.058151513 -0.6307943 -0.6428354 -1.7201431 -0.48899847 1.2796628 -3.3643525 -0.1796833 -2.2953792 -1.6019152 0.08813113 -4.8190775 -0.6731569 2.4889934 -0.021268182 2.8987112 -2.090046 -2.4113522 0.665792 -1.9085935 -0.7119881 2.148539 2.865812 2.01922 -2.198192 5.2963896 -0.9407966 2.4160852 -1.217653 -3.5318587 0.1674236 -0.74557096 -3.314555 0.4323402 -0.58184123 1.4141675 0.67777514 3.0025976 1.8564777 1.2237835 1.9533894 1.8285971 0.907907 -2.6204052 1.1158681 -0.73195815 0.11829656 -1.5106065 -1.1237673 -3.9252791 1.006712 4.7143283 2.6052873 -0.040283225 -0.5438036 -1.0646067 0.6005625 -0.87201536 -0.37494648 -1.2737348 -1.6557046 1.9525226 -0.66465783 -0.09307182 0.21658881 3.0489116 0.19238691 -0.38467845 -2.051599 -0.53820914 0.02959998 2.4508374 0.78571373 0.23553221 1.5143449 0.7812994 4.785411 -2.1657119 0.9618339 2.42722 1.9266438 -0.90415657 0.5349057 -0.23841152 0.43338674 0.39594367 2.2907364 2.7504654 1.7897176 1.910128 -2.0588274 0.22985712 -3.0573208 2.4199216 1.1991392 1.4862448 1.1939995 3.2583945 -2.0816598 1.9285473 -2.7062602 -1.46958 0.830197 -0.73455524 -0.55792767 1.7606322 2.0291157 3.6022468 4.3239994 1.8512459 -2.9485826 -0.15363045 0.9887954 -4.778505 2.6287062 3.35801 0.3854783 2.3286078 4.1216726 -2.5737972 -2.1173282 1.9829593 2.6963732 -0.1943525 1.9851611 1.1532097 5.3996673 0.45592517 -3.3258007 0.9010507 -0.03141281 1.5942496 4.1150146 -5.0708523 -2.485258 4.2052064 -2.9481168 1.4815282 1.4264185 -0.06387955 -2.5483968 1.4023497 -2.1370518 1.4392805 2.5074935 3.8390367 5.708947 -0.2684811 -3.778401 0.39513764 -2.612919 -2.8064075 3.0555944 0.6494145 2.6901557 3.3650293 -1.8425758 2.9414473 2.0831535 3.8255806 -0.36238655 0.44434148 -1.3515021 -0.08208449 4.9438667 2.4675498 -4.4940825 -4.946048 -0.20862387 0.39216504 -1.8954778 0.68110037 2.6152146 1.2794068 -0.08234448 0.2461644 1.6536739 2.6961246 0.65292144 4.770658 -1.2844465 0.82447517 0.016096503 1.0068997 0.40547764 2.3788426 1.8689635 0.9240713 -1.9682862 -0.69579476 1.4846464 2.2421038 0.56585133 -2.516978 -0.069770455 -0.11621465 -0.33162063 0.6707525 -1.694657 -0.329953 1.8728694 -3.5995045 -0.051817864 -0.3936962 -2.7385228 -0.5010706 2.8516328 -1.8528025 -1.6373333 1.9211618 -1.9031544 2.3525472 -6.372718 0.4864471 -2.0240135 0.213979 -1.9021255 1.7934264 -0.008992627 0.41973644 -1.695643 -1.4132082 -0.05692944 0.19755977 3.9732342 0.36183283 -1.7187811 0.60296774 -0.4671299 -1.3742107 1.5430434 -0.6863551 1.7631047 1.5359684 1.3982749 -0.8994767 -1.6676075 2.4552317 2.3612647 -0.4381637 -0.35304683 0.80236715 1.253065 -1.7032027 2.0447865 -2.7868702 -3.080233 -1.8126729 0.39274848 -2.1332312 -0.8699013 -1.6707152 2.5147715 0.16100432 1.050856 -2.5686874 3.2160175 -0.67424345 -1.5710709 -1.8040324 0.5369772 0.6927226 0.8540598 4.020915 -1.2020186 -1.603565 2.9644341 -1.4208776 -2.061274 -0.655155 -1.1041437 -0.9932635 3.7860987 0.8134754 0.6943449 -0.5438945 2.6118982 2.583423 2.7878335 1.1542089 2.6697836 -0.3543672 1.4784365 -3.6216218 1.626123 -0.020899743 1.5510968 2.3526008	Octan-1-ol is an octanol carrying the hydroxy group at position 1. It has a role as a plant metabolite. It is an octanol and a primary alcohol.
91972229	10.787899 10.886487 5.2330894 -22.843689 9.884181 -12.757069 -9.521232 21.644615 -19.844181 12.496375 15.829277 -35.251186 0.12414698 -10.666835 -9.441938 -11.067978 -9.674557 20.314413 -28.598053 -5.049373 -21.500242 -14.390281 -3.7608275 -47.922684 -8.898769 37.216038 1.5928922 31.41049 -18.649384 -17.604338 5.9276342 -17.844053 -3.6379488 18.55854 23.36882 15.401651 -24.978601 50.77154 -12.5718 25.26586 -11.363664 -35.97769 0.6964835 -3.9507663 -33.499043 -2.042089 -11.435276 10.8303175 -1.6342285 23.204515 22.196795 10.716475 20.030092 18.249617 17.835968 -25.974482 6.5236588 -3.010593 2.0529816 -8.839123 -7.308571 -38.518944 2.016797 45.51959 26.096457 -3.314012 -4.566505 -3.196928 10.361596 -11.870217 -3.5141997 -8.357027 -14.261183 20.666077 -3.9749231 -1.0696211 -0.8948635 20.142818 4.1197124 3.046076 -25.214256 -7.62514 2.608733 24.69236 7.4933047 -2.4657247 15.7889595 9.17044 42.54032 -22.74927 12.540579 26.383804 21.094885 -8.91534 0.70216614 -2.6084201 0.9778214 -1.008054 18.022413 27.615149 19.294214 17.91445 -19.993095 -1.1196848 -27.101799 21.023266 5.35783 6.494441 13.329142 36.73072 -15.810135 21.305124 -25.878319 -4.3918085 10.095127 -6.327236 -0.97469777 12.433163 23.752872 35.187466 40.862324 16.919952 -29.896511 -1.8472658 12.237646 -51.45902 24.710066 37.19902 4.7507815 20.291784 42.2037 -27.081259 -14.227164 14.386942 23.891975 -9.144752 23.5761 12.864435 45.185078 -5.859995 -25.906755 4.094793 3.6825316 18.933548 36.654045 -46.94648 -17.739458 38.666607 -26.346394 5.7674856 10.300218 0.4490201 -22.842224 6.559546 -19.830738 12.875383 23.718182 35.14437 50.06035 0.37775803 -35.027866 8.048535 -22.596281 -28.48434 24.770578 5.2163 18.930943 34.10213 -14.99864 26.689075 11.451586 29.863857 -7.118205 2.06404 -10.184068 -4.2525396 43.161114 20.13541 -45.267784 -48.031998 4.451518 7.20161 -15.82804 4.2131877 27.22769 14.31777 -4.4186397 0.22016235 22.82619 34.729164 7.144469 44.978493 -13.3410015 -1.7588015 -4.653478 7.9672627 -1.8805206 26.483046 20.240189 6.3048177 -24.789568 -3.865728 13.351394 12.250023 8.551339 -31.74574 2.6415935 2.051142 -2.1305091 1.4082501 -12.92726 -5.5475397 19.73264 -34.37596 0.9819707 -4.632537 -27.242525 -7.561475 27.17418 -16.221664 -9.947039 15.393747 -18.687687 16.013178 -64.11486 4.398755 -19.968817 -1.8904467 -25.092302 29.29524 -1.6843092 4.400552 -20.939602 -12.752255 0.9313592 0.7872456 40.665592 3.311818 -12.508318 6.236369 -5.4530864 -15.670654 9.447271 -6.883164 12.049563 13.108536 10.297902 -9.058876 -12.8787775 24.547401 22.020163 -3.5954301 -7.1278176 13.767317 4.1020756 -7.7585244 20.893223 -31.48006 -28.429573 -15.106892 3.7300522 -20.611275 -1.7116251 -14.778006 17.0861 -0.30012769 0.45260453 -28.791805 29.026587 -11.143975 -21.876997 -15.223712 1.544424 6.1954117 3.8099873 36.395092 -14.828694 -19.622276 23.481306 -18.546938 -18.840174 -9.991247 -12.36276 -11.015392 31.202599 9.540741 2.903462 -2.3483279 25.036083 21.14473 26.081026 6.4448757 22.85091 0.10243458 10.814855 -27.971367 23.183168 -5.061913 16.23039 21.210085	(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate is a C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid.
122391322	-1.0933274 2.2229748 -0.47635537 -4.0919075 -0.87472254 -4.500123 0.088710085 3.3256955 -4.696445 4.7856474 3.3177516 -6.434222 1.1790639 -1.8845968 -0.13645592 -3.9383833 0.44784933 -1.0373458 -7.3237467 1.6033862 -3.9487817 -5.1069193 -2.9874222 -7.8008337 -1.9002137 4.183963 1.7716503 5.5911922 -2.5191932 -6.2894087 -0.9674879 -1.1943606 0.56323326 4.908092 4.6579385 3.1677685 -3.1354837 6.6090713 1.2103176 4.8447056 -1.2646909 -2.4476404 -1.4552972 -2.3467083 -5.687273 3.2268996 -1.0598494 1.4818884 -2.1503747 4.0584154 3.0277689 -0.35264158 1.8908317 4.172498 3.2337127 -0.46049106 0.967999 -0.3134848 -0.13148493 -3.643794 -1.7394135 -3.5188332 4.2392564 6.488709 -3.0210047 2.8331497 2.3467653 0.008801341 1.2467594 -0.22017595 2.4959006 3.4659681 -6.722446 1.1329134 -3.4709785 -1.9762193 -2.3047247 2.1756232 2.7003226 1.2680805 -4.651476 -2.072814 -2.0795858 3.1357431 3.5466778 -1.4399085 0.6852196 3.0766954 5.053798 0.15501504 -0.12523639 2.4030898 1.1331148 2.2864635 -1.8507224 0.6027331 1.3178847 -1.7263829 0.7555839 1.1603684 3.2420545 0.42317414 -3.9816022 -2.728515 -2.2540708 0.88770056 -0.74772406 1.4779818 0.8364637 4.076561 -3.3871806 -0.077072255 -6.978983 -1.9218663 -0.3523134 -1.8957022 0.15531313 4.2112703 1.2122583 7.0018525 3.8648915 1.4730396 -2.6178885 -0.5600925 1.1273139 -7.0170426 7.133108 5.660281 -1.225218 3.1069205 7.1264534 -1.8384786 -6.0533557 5.082164 5.9894605 -0.12609048 -0.41101614 0.28967232 11.698421 0.97230184 -4.782984 0.9901648 0.79257756 4.4511857 5.9534206 -9.970494 -2.9929106 4.4885445 -4.7660584 1.9740442 0.5708372 -1.6140039 -5.9188557 3.0476384 -0.19583103 -0.3082667 6.606526 4.5928273 7.889613 -2.3282883 -7.442788 1.131345 -2.7464018 -4.5619164 2.422243 -2.2338758 6.766904 6.4737134 -3.7099442 2.2202022 1.0247073 4.5269146 1.0761985 2.1276906 -1.626748 -2.8900156 9.598456 5.704106 -7.544905 -6.8448944 2.5235057 -2.139844 -6.9029274 0.84687555 4.6669354 2.2189438 -3.2880168 1.6785202 1.664332 1.8775173 4.5843544 7.083438 2.1230373 -1.0456761 -0.5432233 1.8876045 4.212674 2.4395049 1.3954134 0.39745745 -3.7453012 -1.6204884 2.3828096 3.9984124 0.11297923 -3.6827714 3.002601 0.787856 1.2120987 2.1904461 -0.6857355 3.1448977 2.5719583 -3.5571663 4.495558 -0.53075147 -4.2830567 -0.054476604 5.548829 -0.9065602 -1.6045011 3.6985912 -4.6229 4.7228327 -9.544787 0.8560567 -2.4126065 3.37378 -2.5777981 2.2889585 0.92782396 3.0294585 -5.361034 -2.9606717 1.5030868 2.318711 2.7274368 -2.0310225 -2.3554804 -1.6384791 -0.028113194 1.8244276 -0.1679486 -1.2199814 0.2234597 -1.5275584 0.3927423 -0.97781754 -3.8439891 2.5484252 5.2276797 -0.11297182 -0.86885047 3.716105 -0.6080347 -1.548399 4.690912 -5.0071154 -1.1171988 -1.0074886 0.64266425 -6.2022104 -0.08901258 -0.81410545 2.6618195 2.8473296 5.5772686 0.3619764 5.0460873 -2.1580236 -3.5671852 -0.096060745 4.2388844 2.413998 4.3888283 3.295851 -2.5100336 -1.4038621 0.91162604 -2.012407 -6.4467525 0.39320508 -1.1456679 -1.7969528 5.164848 -1.6425003 1.5656521 0.034843296 4.4279265 2.5640619 6.4925632 -0.7881427 3.52026 -1.095744 -0.41456324 -6.6243176 2.7194033 2.2896004 5.935909 2.7353048	N(5)-anhydromevalonyl-N(5)-hydroxy-L-ornithine is an L-ornithine derivative obtained by formal condensation of the carboxy group of anhydromevalonic acid with the hydroxylamine nitrogen of N(5)-hydroxy-L-ornithine. It is a homoallylic alcohol, a L-ornithine derivative, a non-proteinogenic alpha-amino acid and a hydroxamic acid.
10171321	0.69993156 3.8865602 -1.9694829 -2.4674082 1.0607823 -3.224324 -3.8725376 2.2754917 -2.2891808 2.390143 2.7031133 -3.5242627 1.0649239 3.6835744 1.6194454 -2.3074532 0.5786607 0.9745405 -4.067391 3.0535622 -2.3532867 -0.43289527 -1.6264632 -3.899254 -1.3060801 0.019656148 -0.54043776 1.8710681 -1.1200033 -3.001628 -0.50793815 0.62743723 1.6581434 3.822326 0.7084233 2.1838765 1.1310972 1.6782602 0.23069407 0.44660538 -1.4614847 1.589844 0.496905 0.60996497 -2.2094865 0.18403646 4.542841 -2.715762 -1.902736 -0.48117286 3.2711587 -0.21322061 1.694244 2.4049203 -0.59063613 -0.020084882 -0.8041019 -2.3317695 -2.62698 -0.6943701 -0.11988957 -0.97052467 0.49307317 2.5912185 -2.5246344 0.7848654 -1.4042184 0.4271547 -1.555315 2.0187576 0.23691511 1.9698662 -3.2657573 -1.3312382 -1.8916811 -0.10712822 -4.105572 1.2367654 4.3932805 3.510825 1.3165118 -2.3578033 1.2488699 1.7757101 -1.5950301 0.89683884 0.5768353 0.77561885 3.2395928 -1.1120642 -3.4743621 -2.944699 -0.78262043 1.552103 -0.706163 0.93515193 1.4700593 -2.1657238 -2.094349 0.5382874 0.03492558 -2.416209 -2.466892 -1.5150847 1.7660261 -0.15378314 0.47305116 -1.2890067 -0.09299794 2.696742 -0.48073143 -1.3844242 -4.210328 -2.340234 2.2660656 -1.8285193 2.6946323 1.8322833 0.34286854 3.9229805 1.9909759 -2.5542443 -3.4528475 -0.46429703 4.236633 -3.1638274 5.6498456 1.8736953 0.8903189 1.200305 2.9737732 -0.18831024 -5.49579 2.4501562 4.8471622 0.34543163 -0.34296498 -3.2733476 1.7857999 3.104151 -1.5087425 -0.019836936 0.34893 2.254486 4.3651233 -2.6067278 -2.0057466 2.7091935 -4.517664 1.5419482 3.9516244 -1.6093771 -4.8731647 0.59231603 -1.202987 -2.363847 1.7109296 0.36032343 1.0790337 -5.4374166 0.07910261 -0.87368965 -4.580068 -0.014815226 2.2091837 -3.7652795 5.5792136 2.2964609 -0.3534149 -1.1814686 -0.15651682 -2.7528868 4.946294 -0.14027853 2.392812 -1.0077049 3.0439932 0.19936994 -1.7580425 1.061669 3.8190184 -1.0325538 -0.86948484 -1.4015511 3.334796 -0.24339072 -3.5926187 2.2880554 -1.5391413 -1.1044419 7.5063386 -1.1216576 -0.61207855 -2.046689 -2.796464 -1.7383517 0.6162928 -0.11743019 -0.05956166 -1.2444098 1.3167757 -4.699576 1.0121335 2.0960982 -0.4100178 1.0441477 0.7665685 -1.0550029 4.257091 2.3902462 -0.2781527 4.9640694 3.4831944 4.538761 4.6533465 3.201054 -1.4587114 2.4981556 -1.2069516 -1.2752352 1.9097025 -5.2620792 -3.773077 -1.7230736 -5.6595507 -0.2607845 4.3651104 -3.1147811 0.8558202 -2.2995183 0.27191967 4.258446 -0.22516845 -2.2073822 0.045944862 2.1873612 -1.396312 0.14347453 1.4285755 0.5645473 1.7397816 -3.8512692 -2.2301593 -0.14189667 -1.2826992 -1.6236521 3.651999 0.97853565 -2.1694098 1.2995058 1.7073636 3.054761 3.171799 -0.4386755 -2.914517 0.7344287 2.411397 -2.5894456 1.0142584 -4.972104 -0.772611 -2.1533127 -3.9003625 2.34286 -2.5097022 -0.38690704 -0.8214063 1.9550627 1.1550797 2.8405912 0.6277504 0.7007557 3.386958 4.5243306 5.5427217 -4.1627836 2.1382093 1.873882 -1.8016152 -1.0156585 -1.8398117 -3.304204 -2.0858703 2.599875 0.99075633 -1.4269339 3.1401098 -0.48838505 0.40813535 -2.0523238 3.1517236 -0.011956677 2.1490479 -1.6427943 0.9559105 -3.0561464 0.4585206 2.7992287 1.0630919 1.0756344	Acibenzolar is a benzothiadiazole that is 1,2,3-benzothiadiazole in which the hydrogen at position 7 is replaced by a sulfanylcarbonyl group. It is used (particularly as its S-methyl thioester) as a fungicide and plant activator. It has a role as a plant activator and an antifungal agrochemical.
12313091	0.54885626 5.0507007 -2.9985018 -1.1148413 -1.1670452 -7.326783 -8.838166 -0.17327595 -0.48248118 1.4100534 7.751345 -7.9361196 -0.9616442 14.3667145 5.3858275 2.2798994 7.25881 2.5161295 -8.666454 7.310238 -2.9305634 -2.2584026 -4.3330383 -5.7076945 -0.6225518 0.25578636 -2.9464526 13.392374 -1.0630504 -0.17197394 4.16802 -3.0669925 5.2339787 4.913343 1.9475038 1.662047 1.000179 2.9444697 -1.6995288 -5.0070214 -3.7184992 2.328628 2.3785682 -4.3064313 4.4844146 -7.0867596 7.6291094 -7.382322 1.7511611 3.4283729 4.7666373 -4.0917597 4.313813 2.6082916 -1.9291898 3.2362041 -6.413133 -1.4530478 -4.2972436 -1.6264179 -1.3170017 -2.5240989 -5.9819117 5.583487 0.9417735 -3.5506964 0.8749242 2.0216436 -0.75311774 2.5123153 0.8895757 -0.14882386 2.1693642 -0.9631611 1.3016874 -3.4368892 -7.4308195 12.945005 10.301294 5.6347895 -0.17642862 -4.419876 -0.050848484 3.332171 1.912642 -5.1312656 -0.007921994 -7.2673616 14.441673 -6.258159 -1.009634 -5.469306 -2.912593 -1.7658135 -2.0340474 4.4559317 -2.1273875 0.89208865 -3.890417 -0.79317904 0.5704695 -10.787607 -8.886675 -3.7263913 6.612198 3.8591852 -1.763905 -6.361503 1.1820487 3.1493785 -3.1618922 -1.7637058 -0.55113655 -0.48033023 11.526596 -5.9124327 -0.9605254 0.65822273 5.4640756 6.072751 2.9188635 1.3210118 -3.103682 1.4666725 10.106365 -10.25696 7.900945 7.4584637 -3.960926 4.395207 1.8100686 1.7822216 -10.435791 1.7824286 11.170437 6.3660502 1.8839695 -0.7758768 2.3454874 7.43907 -2.9795501 -1.2472451 0.8832488 4.8619943 4.333901 -4.110437 -3.0550187 1.0415868 -6.3357296 2.1222079 3.925242 -2.8053637 -11.374144 1.1897893 -2.3466527 1.6728239 5.9455824 -1.1062211 0.86096317 -6.4524302 -5.9231663 -0.15424603 -4.191039 -4.053166 3.186955 -5.1990438 9.266207 4.760025 -1.9335089 -5.352536 -2.4668612 1.4770185 5.6629853 -2.5102055 0.11245987 -0.14536737 0.18646574 5.074477 -4.596364 4.985849 3.1419706 0.4136492 -7.892273 -3.112071 5.2228603 -2.8122046 -3.1729581 1.9320933 -0.11321194 4.3300033 5.058738 -2.745162 2.1201465 -0.06874019 -6.2144694 0.19268526 4.629421 -3.2699099 0.3341824 0.9925362 7.5500326 -5.3784103 3.801615 2.5347133 4.318231 1.9720186 -0.60277224 -1.9487779 2.3519137 3.6932938 -0.28097564 3.222228 1.1805052 -2.3510673 5.218433 2.71071 2.1688323 0.4149698 -4.8662744 -1.1157064 8.287565 -9.166976 -5.3550696 -4.1069217 -4.2966456 -4.6879935 4.6073394 -4.154734 0.5483052 -3.3806179 4.4229045 4.551091 4.752556 -0.79235786 -0.18816057 2.6899667 -3.3093097 3.3137016 -2.0097716 -2.9381783 -0.72864556 -10.522109 -7.734094 0.90490925 -1.3506055 -2.4212215 4.3333306 2.1079583 -3.8958035 -0.6950052 2.8716836 7.9142523 7.363338 1.4148108 -4.5534453 -0.505361 4.4718337 -6.4754047 -0.28621697 -6.326521 -3.3327277 -4.508079 -4.469923 3.4831793 -10.960467 -2.0489583 -3.720075 1.0787648 1.7401228 5.7405057 1.6399385 -4.544849 -0.0041205958 10.522509 10.578561 -6.734245 2.7827933 3.749566 -3.756582 -3.582234 -14.11529 -5.2660995 -8.467279 7.0344706 5.006092 -7.100313 1.2096329 -1.3604822 7.0266023 0.159621 0.14419314 0.62653565 9.7121725 -2.9941823 2.6650054 -6.766925 0.81573236 -4.732944 1.8110816 6.586374	(S)-nandinine is a berberine alkaloid that is 5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline carrying hydroxy and methoxy substituents at positions 9 and 10 respectively. It has a role as an anti-obesity agent and a plant metabolite. It is an organic heteropentacyclic compound, a berberine alkaloid, an aromatic ether, a member of phenols and a tertiary amino compound.
6971012	3.3222067 2.0624735 0.5254193 -1.6524602 -2.748008 -2.0060024 -1.4956875 -0.24513087 -1.1158445 1.5422819 1.9731073 -0.83402926 -0.30649656 -0.95663667 -1.1116242 0.27900225 2.0062094 0.6211192 1.6484344 2.387463 -2.501474 -0.29675102 -3.183627 -2.453339 -1.4310147 1.2847757 0.7387816 2.4772825 -0.44565448 0.015285164 -0.10787782 0.08050597 0.6595114 2.0615942 2.8028839 -0.9063649 -0.10243808 0.2558565 0.19656943 1.9462757 -3.0939455 0.3729715 2.4933558 1.1930506 1.4920295 0.5581081 0.86800957 -1.6174827 -2.0942757 -0.19351785 2.597235 -1.3179119 0.22924364 0.885614 1.1673338 2.0831568 0.7937335 1.2617952 -2.095606 1.0195644 1.3661644 -0.60899436 -1.7420007 1.9325125 -0.1299922 0.21881458 -0.16699822 0.7933838 0.8599051 -0.6073569 0.15328115 2.3666935 -1.7729702 -2.1303759 -0.611416 -2.8422456 -1.6685765 1.3566465 1.3006104 0.7967611 -1.45226 -2.7290618 -1.0787152 1.7995996 1.6430634 -2.5607822 -0.31409553 0.48076272 2.4701486 -0.8242552 0.2286235 -0.23826444 -1.8547312 2.227783 -2.2286382 1.8160808 -0.7764959 -1.3931748 -1.0818068 -0.9518633 2.800226 -4.1217837 -2.9978573 -0.65829027 1.2431557 0.001911208 -2.6453466 -2.4913716 -1.8870152 2.8463216 -0.41471997 0.5379592 1.112348 0.75899565 3.102717 -3.2089746 0.5227308 -0.48589996 2.0554028 1.1749706 0.81111354 -0.67782354 -1.1472961 -1.4911208 1.9651965 -2.601042 3.6390557 0.788956 -0.2804148 0.661759 0.6298138 0.51222897 -3.7523441 2.1887574 3.2377305 1.5524998 3.0285459 0.7401247 3.0699685 1.1303375 -0.29560435 -0.99585414 0.98127204 2.2629013 0.7018192 -1.6047479 -0.80333614 3.3283796 0.5238755 1.3861889 -1.4077107 1.2873654 -0.8180525 -1.9200286 0.7480229 -0.6899697 2.619915 0.17680632 0.8909561 -0.712807 -3.5368977 0.04811492 -2.449198 -0.67073923 -1.9190944 -3.3763692 3.8315167 1.1471283 -1.5406225 -0.33424217 -1.7454374 -0.7548117 1.5009185 -0.17239095 -0.29349992 -0.49738708 -0.9763031 3.161081 -0.105857894 0.66712916 0.8526109 1.0326684 -2.2056277 0.29251313 0.5746163 -2.092968 0.031093793 -0.045917332 -0.014349215 1.1631185 2.8290577 2.1712468 1.7994474 0.07764062 -2.6336572 1.2215251 2.0394447 -0.53705287 0.4040837 0.4752214 0.37689066 -0.21480313 1.6165822 3.3269587 -0.08002432 0.7064313 1.3794398 1.7868816 -1.0773165 3.597518 -0.066943765 -0.58344567 -0.33586216 -0.04041786 2.7647169 0.3594907 -1.2137905 -3.6879656 -0.9001742 1.2699438 3.2590096 -1.4376516 -1.3183138 -0.16360727 -0.955901 -2.051299 0.68425655 -0.89130497 -1.9086144 0.49879533 -1.7361449 0.07793915 0.5107621 -0.32385457 1.4611883 1.50221 0.38494518 0.27279648 0.28548577 0.2821839 0.74971825 -2.2114198 -2.4780002 0.60485834 -1.6474336 -1.7398442 1.1614659 2.6446862 -1.5414529 -0.57123256 2.3470325 1.5802438 0.21595801 0.8021703 -0.2653853 2.082748 2.5458913 -3.6414587 1.3035681 -1.0289448 -2.1393235 -0.028921202 -0.77336955 -0.43796587 -3.2148292 -0.6977682 -0.68242115 0.16004029 3.1421263 0.8863925 -0.39251575 0.7393026 1.6221496 2.833457 2.3950791 -2.069937 0.33897936 -1.7244264 -3.3279047 -1.2123635 -2.3089128 -1.691659 -1.9260703 -1.340683 0.42180854 -2.9271395 -1.3496541 -0.86392885 1.6612724 -0.18709616 2.9338393 -1.1687374 2.4824965 0.07142928 -0.44699836 -3.3414483 -0.31400645 -1.6920619 1.754086 1.4974229	D-proline zwitterion is a D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-proline.
14566	-0.969484 3.7969463 -0.6296005 -3.4624145 -0.012132775 -5.5180025 -3.4497097 2.0206268 -3.4506073 1.8210349 3.4472432 -2.1699636 1.0427935 0.3375509 1.4834146 -2.3105881 2.1058 0.6906452 -4.7380333 3.613146 -2.5894156 -1.33202 0.048709005 -4.6536274 -0.42314744 -0.90732926 0.8115351 3.5719852 -1.2841221 -4.128727 -0.95612454 -2.0617332 0.6265603 2.8664846 -0.0047571585 3.8231215 1.6356794 3.1077416 0.70377207 2.9450822 -2.6064458 2.1156514 0.5656019 -1.7452102 -2.8543162 -2.2501864 2.9145672 -1.4242101 -1.22691 2.8035476 5.100169 0.5654706 1.8532056 2.3731298 0.25881904 -1.2939897 0.29038104 -3.0130312 -3.2360153 -0.53359157 0.09486665 -0.8230306 0.8513564 2.0079467 -1.3369901 1.7491554 0.074560754 -0.015000917 0.4494116 1.8699901 -0.048890457 2.8720121 -3.1292336 1.9884282 -1.6287386 -0.93666124 -3.717841 2.0733051 1.4553585 4.4025326 -0.96191853 -3.350832 -0.6773727 1.6148703 0.26368368 -2.1962285 -0.03253737 -1.2364278 3.7957115 -0.0566105 -0.6842775 -1.9238744 0.549561 3.2031064 0.6734169 0.2920981 0.8759176 -1.4460665 -2.6258688 -1.084525 -0.67413336 -1.1587998 -3.032072 -2.659541 0.6997206 0.36188537 -0.3416497 -4.4033113 0.38665825 2.351141 -1.4093157 -3.2713454 -3.891304 -0.44682276 2.7413094 -1.7539396 2.393319 1.9305335 -0.59760684 2.3258219 1.5081931 -1.3197079 -1.6056528 -0.7356392 4.405405 -4.899876 3.5532908 3.2593377 0.75299037 2.0174217 4.6346445 0.60635257 -4.5720167 3.6125462 3.0273068 1.1709493 -2.0566444 -2.1692157 2.7289362 3.035391 -1.4474401 -1.086943 -0.8875313 2.1016767 6.048768 -5.16408 -0.64923805 1.8325934 -3.9089594 1.4733359 5.1567903 -2.669181 -5.184837 1.9971771 -0.5464081 0.11726993 2.7355974 0.5191014 2.9415603 -4.6659107 -4.187094 -0.96560764 -2.02273 -2.2986195 2.8154526 -2.670912 6.9414415 3.330834 -4.5014052 -1.2466251 -0.069240704 -0.24851727 2.9153266 1.3847722 2.1455674 -2.420569 4.090835 2.6306863 -4.7925663 -2.8814428 5.8030715 -0.30623418 -2.9920394 1.2058243 2.3475099 1.1939305 -4.7575116 1.9985191 -0.41522565 1.509257 3.6628428 -0.49761647 0.57156336 -2.1538339 -3.319036 -1.5213385 4.3726816 1.3040514 0.26743287 -0.26571846 -2.0782297 -4.345791 1.0671396 3.3523495 -0.25420296 0.18433234 2.4844 1.2094345 3.4577603 3.3945994 -0.5586493 3.0069115 0.8643778 -1.2509443 2.933399 0.9232272 -3.7269475 0.5492108 1.0579208 -0.7932976 1.7331343 -0.94098794 -3.9085824 -0.084605396 -4.5569057 1.5089893 2.914755 1.074488 -1.6249741 -0.8234833 1.1541094 4.379449 -1.6695249 -2.2601361 -0.008559316 1.4245455 -0.6901121 -0.41732708 -0.24633467 -0.37834075 1.0749136 -0.4134975 -1.8857896 0.061232314 -1.3739814 -2.7657478 1.845429 -0.10579109 -3.4706805 2.0230277 3.1125011 3.0336223 1.5359972 -1.4788271 -2.4065864 0.5347496 2.859067 -1.8894892 0.6971357 -3.166174 -0.43235427 -3.1294193 -2.5477316 0.72182226 -1.8123039 -0.9733006 -1.4492316 1.8286462 1.4472617 0.85921526 -0.11973353 -1.1067784 3.0120182 4.9774404 5.198342 -2.8281617 0.19584985 1.8295481 -0.123312056 0.2737725 -5.4979963 -2.3845093 -2.7510197 3.395934 2.8144162 -0.6050255 3.632089 -1.0005684 2.5944335 -2.1850777 4.194985 0.20355365 4.396806 -1.6481203 0.67178136 -3.961313 1.3108943 0.036079437 1.636434 4.378944	Methyl hippurate is a glycine derivative that is the methyl ester of hippuric acid. It has a role as a metabolite. It is a glycine derivative and a methyl ester. It derives from a N-benzoylglycine.
3401	-2.6944635 9.237818 -3.9449847 -2.714937 3.3986928 -9.109023 -12.975459 4.67601 -7.7598257 4.7069798 6.4370103 -5.7236896 1.0723524 9.726978 2.7512903 -2.7428281 3.5122473 1.1218996 -11.875157 6.4771214 -10.210146 0.66835773 -0.20940006 -8.294728 -1.139286 -1.8260978 -1.7113975 7.076659 -0.3969103 -5.5916886 -2.1705635 0.07527719 4.8016844 3.0642943 -2.2653568 3.8041508 11.299389 1.190435 -0.4008776 -1.9979817 -5.120151 2.9563503 6.5333815 -4.4779706 -6.9423294 -5.1487193 10.887935 -6.7232804 -1.2884101 0.0664505 9.338839 3.192446 5.6335588 1.753916 -5.9593697 -0.051982425 -2.8172686 -9.559593 -7.2471113 -0.39460155 1.2500479 0.65044636 0.98390234 1.5814731 -1.0703646 4.052313 -2.2359781 -2.1283786 -0.30658334 4.0394783 -2.6645184 5.2225404 -0.64996785 2.1925924 -3.3147943 -0.33111483 -2.0549781 6.6355653 8.596366 6.189384 6.212856 -3.0516074 4.2237144 -1.1903472 -3.5972004 -3.9065442 4.950977 -2.5243194 11.032247 -2.1955538 -4.286277 -14.15276 1.4161459 0.37479743 1.5085524 1.757566 -1.0683527 -0.79148245 -10.51927 1.3510613 -4.7966876 -2.8701792 -3.6359444 -3.5139189 3.3106077 3.4955091 1.2210109 -2.9698184 1.5107837 4.274429 -3.2198346 -6.726356 -4.185954 -4.8085012 5.9680142 -5.775709 5.337186 3.0972962 0.9942142 5.6316385 1.6326277 -4.4879208 -7.992146 -1.5430403 8.434441 -6.430854 5.7072854 7.6122017 3.535793 1.9707918 7.7898784 -0.34744966 -11.160992 2.0320144 8.8644085 6.008402 -3.540087 -7.94408 -1.2567993 4.3652415 -0.82224846 3.0396452 3.9860952 6.13105 13.830996 -10.878947 -2.9480567 3.1622283 -9.141671 3.6807394 13.517457 -10.374176 -12.818789 4.132477 -3.8369346 -0.40277392 4.3651786 0.78931624 0.4569182 -9.990737 2.2332137 -2.728872 -6.8704133 -2.7651665 3.3771827 -5.274975 16.286482 2.78322 -3.2681065 -4.1568785 -2.2426963 -6.343855 11.865734 -1.3496029 10.254071 -8.532953 5.142295 -4.3152547 -8.135132 1.3692305 13.638681 0.33762643 -4.6986957 -3.2089486 8.792219 1.2139138 -11.710566 3.0420504 -2.990043 -0.05372198 14.198626 -4.843855 -1.9429393 -6.3291445 -4.8885465 -4.206086 3.788765 -1.9991667 -1.9630971 0.5697959 4.77459 -12.378118 2.0708978 1.8958924 0.39454526 3.8131359 0.37641138 -4.858375 10.995259 4.8304205 -0.7425528 11.426433 3.8037252 5.9406867 8.624457 3.5353875 -5.566599 5.4131064 -3.472669 -4.085757 7.1257496 -15.821108 -10.193896 -6.9733367 -10.578261 0.85919905 7.197797 -2.3175192 4.4004645 -3.9881613 3.313502 15.740226 4.913685 -1.965343 -3.9518108 1.1199665 -4.703483 4.107954 3.1583703 -1.2742131 1.225719 -7.8014865 -6.7723613 3.5133824 -1.8722938 -3.032542 6.67529 0.730129 -10.3216715 2.26305 3.6877968 11.265487 10.076488 -2.5814476 -8.147771 1.1932107 4.4718275 -7.139451 0.021068044 -8.238123 -4.708607 1.1729511 -7.910825 5.110203 -9.955328 -4.9563837 -4.1055574 -0.5625247 0.15059337 6.227266 4.014499 -1.2580147 2.6916306 9.275878 16.229818 -8.2099495 4.069007 7.0869174 -2.0460324 -1.0788398 -8.6427 -10.074872 -8.405906 10.018445 3.236273 -2.8092854 4.2806873 -4.923545 2.6738176 -0.14279056 2.6257021 3.8952007 9.472238 -4.5911045 3.4505754 -6.0573187 2.0014958 3.3981957 0.7592609 4.385362	Flutrimazole is an imidazole antifungal agent that is imidazole in which the hydrogen attached to the nitrogen is replaced by a 2,4'-difluorotrityl group. A topical antifungal agent which displays potent broad-spectrum in vitro activity against dermatophytes, filamentous fungi and yeasts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a member of imidazoles, a member of monofluorobenzenes and an imidazole antifungal drug.
5281118	4.8621054 5.491441 1.2423763 -6.0247283 -1.3627048 -4.7824054 -4.1103883 4.659039 -7.046577 5.8639045 8.093243 -5.873086 4.7278585 -0.06820077 0.48374122 -6.264351 5.093918 4.5859056 -10.35273 2.062325 -2.1322656 -4.8926754 -1.0489526 -8.8152 -3.786234 3.561593 4.519491 9.248798 -5.190021 -7.1916428 -1.5217575 -3.7098665 -1.4292058 5.453766 9.002754 6.290859 -0.25872976 7.102783 1.116079 5.6359773 0.34686196 -4.565828 0.30209708 -1.325341 -7.4734955 4.2453384 -1.1286036 1.633826 -2.4095118 1.4374298 5.4271045 4.4142013 4.1434793 5.61386 0.36525464 -3.8315866 -1.8141454 -0.63841635 2.3736103 -3.573474 0.6620106 -6.448806 -0.52259547 8.66 1.9491482 0.97337276 2.046837 -0.46560228 5.6165185 -5.4443808 4.900373 -0.16850634 -5.5985026 1.6022763 -1.9148294 0.042565573 -4.2845063 5.4464183 2.8577232 3.626399 -3.7730284 -0.7729852 0.38934866 8.581222 1.2979338 -1.0361615 -2.5815523 0.54102397 8.5749235 -4.629576 2.6652412 4.9634447 6.2452865 0.19762811 -1.3719847 0.18008776 0.28060737 -0.52886593 0.71250266 2.6333652 3.041713 0.77964735 -5.2901473 -2.1606195 -5.8748536 5.5032196 -1.3004154 -0.3180765 3.593122 4.9558444 -3.4831612 1.495926 -9.304132 -3.664782 -1.7651364 0.20222446 -3.6416345 6.098602 3.9099863 8.6435795 9.798632 -0.22210853 2.2409072 0.32493883 5.107595 -13.44408 7.2022376 8.580199 -1.8571944 6.6302605 8.323453 -4.4857492 -4.505614 3.3973577 6.784995 -4.055464 1.7608674 0.92244667 12.382734 3.9751496 -3.014822 1.188065 1.8147268 4.765686 7.470434 -13.788435 -4.6779375 7.1009436 -6.5567713 -0.6629082 -1.226479 -1.1428201 -8.12376 2.7437863 0.116404206 -0.6621705 1.7214389 7.6356573 12.783965 -1.9250524 -11.555156 5.471511 -1.1766924 -4.819514 7.306411 -1.0174996 3.7423291 9.622446 -4.2690587 4.6356797 1.2849019 7.7604117 -0.35719725 3.6626427 -2.7168884 2.2277572 11.531455 3.59737 -6.480383 -5.8186474 3.69585 0.56544906 -6.5180244 0.057557285 5.9973226 3.9962413 -5.322296 -0.032784443 0.9513964 5.601835 3.3373091 10.670042 1.1228726 -2.900979 2.0203478 3.6079369 6.1282854 3.708691 5.2210293 1.7543485 -1.7212038 1.3180993 1.9276522 1.3165872 0.32532614 -4.8277674 1.4747074 -2.351223 3.2426014 -0.4447483 -2.3135633 2.944182 5.7490244 -7.337137 5.071237 -4.4051814 -2.0326796 -5.7260733 6.712554 -2.574998 -2.3543682 9.57269 -6.076077 4.1873713 -12.847698 4.1281486 -4.881711 1.0997779 -3.6858842 4.0965858 2.942243 1.8743496 -1.6237578 -4.3734922 1.6648295 -0.3391501 5.8944774 -3.204321 -4.618645 -5.833092 -3.0367181 -1.068546 0.6568195 -2.4160244 -0.25706056 3.2555623 -0.78077614 0.39010704 -3.8160713 7.3550305 6.77137 0.7132177 -0.87144417 0.7125092 1.397324 -4.0157104 8.5531845 -2.228631 -6.560569 -5.774527 3.4391923 -7.160881 -2.6256175 -2.7201126 1.9210818 2.8114176 5.7293954 -3.56497 6.4710555 -2.7487526 -4.4393826 -2.2956452 3.1859329 3.0896528 -0.8212679 9.241121 -1.9515532 1.4103284 3.7466612 -3.7406957 -7.5595946 5.4072275 -2.6582193 -0.20561534 5.8779764 4.2883615 1.6742104 -2.053167 6.957309 5.86626 7.0953746 2.0793421 3.2081907 -0.048185047 1.8684008 -2.6169834 2.6258404 2.2244542 4.096076 3.8931825	Alpha-licanic acid is a trienoic fatty acid comprising alpha-eleostearic acid having a 4-oxo substituent. It is a 4-oxo monocarboxylic acid, an oxo fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid. It derives from a (9Z,11E,13E)-octadeca-9,11,13-trienoic acid.
11626560	-0.08492246 8.754209 -5.094692 -4.471533 1.9988234 -6.692936 -13.909241 2.5144227 -1.6736026 -0.16678686 7.605288 -9.101567 -1.2046508 12.586846 1.9804081 1.285587 5.290853 -0.10432991 -15.444819 8.623171 -10.557625 -1.5187414 -2.0677233 -7.375967 -4.176369 -0.7455939 -2.7508378 11.158919 -0.583468 -3.453454 1.2300211 1.4173224 7.4003696 7.5721393 3.0677495 4.8228965 4.2886634 1.6499327 1.1216803 -4.23663 -5.1966596 0.9879406 2.0146582 -5.913932 -2.5033193 -3.5852947 9.36431 -7.7828445 1.7059219 2.6948173 6.613232 -0.14307636 6.0727983 3.7003818 -1.6988711 2.6093476 -2.3273683 -4.8045015 -8.673707 -4.3166523 -0.23324782 -1.4702117 0.7945714 6.135023 -2.1151567 2.015061 0.21457778 3.2853112 -0.3342138 4.0969195 -0.26728988 6.1072426 -2.386898 -3.8252463 -3.0371044 -0.77534425 -3.2548454 11.323424 13.579042 9.799547 2.3259828 -4.362256 2.1466696 3.2848938 0.31489807 -4.4349065 3.2210677 -0.8293232 16.460123 -6.146848 -4.7251897 -10.313425 -0.6664969 0.023045752 -1.3330791 6.0332804 -2.3301723 -0.265327 -7.4286413 2.4591374 2.3456907 -7.3297668 -8.793578 -3.6434727 5.8060794 1.3562877 0.2026891 -2.622384 -2.023266 5.9316792 -4.228996 -4.405969 -1.5523 -3.7290409 9.214921 -7.469071 2.2753563 3.9406798 4.98153 7.3073516 5.0528426 -5.224977 -11.053209 -1.2907043 9.441581 -8.171475 13.015453 6.310052 -0.8207854 2.5421033 7.268483 0.14853747 -15.086166 7.8531995 14.31579 5.6173377 1.3819891 -4.7289457 5.9964623 8.508836 -0.56384087 -1.4426517 0.8174093 5.8144546 9.631914 -11.552716 -5.254141 8.102838 -9.985455 1.2217062 7.959542 -3.3762078 -13.908962 1.4590278 -1.3999465 -1.296052 8.805615 2.7714481 0.541633 -9.094011 -1.3877747 -2.444843 -10.965738 -4.0282726 1.8911964 -10.385352 16.30975 3.5624423 -1.475215 -2.5197947 -4.275867 -3.3408873 12.555645 -5.5231624 5.6240945 -5.1248627 2.3564892 -1.4772286 -2.4299178 2.293475 6.123556 1.217688 -3.0177932 -4.4780087 11.348315 -0.6915555 -7.500956 4.334444 -0.05563502 1.4960909 14.915472 0.8525344 0.15684798 -5.1276207 -6.6742206 -3.499003 0.479643 -5.3788757 -1.2464945 -0.93256336 8.241737 -8.071079 4.4837193 2.3762372 1.6961318 6.842782 -1.445228 -3.58318 7.5144434 4.9528184 -3.0094676 9.435032 3.443619 7.043476 8.170948 3.7271461 -0.7638868 3.2515454 -5.4862976 -1.5627441 7.4869285 -16.008413 -9.685066 -3.9482548 -7.1789765 -2.7673674 6.6431193 -10.303496 2.8500066 -4.0437536 0.43208164 10.655381 4.9801774 -2.5878716 -0.9910744 2.7299662 0.30178788 4.115158 1.5497319 2.532835 0.21635029 -11.960919 -6.6354384 4.642615 -1.6464615 -2.2637672 8.039319 2.8804245 -7.479138 -0.10981047 2.3595097 6.575589 9.783738 -1.6039253 -7.852994 2.3630395 6.447708 -9.025908 3.1714091 -7.53157 -4.993577 -0.010730125 -6.1180844 6.8177633 -10.955351 -3.4292088 -3.7586303 -0.102758035 1.5399417 5.883791 4.080857 -2.494 0.42567086 9.274145 17.22636 -9.057498 3.5217156 2.5915382 -4.1214724 -2.573449 -10.058415 -8.266867 -6.6083903 8.708749 3.4490635 -5.749793 0.21464351 -3.3993523 3.2149112 -3.2156646 2.5609503 1.5938891 9.526142 -8.040181 3.8495393 -7.9292936 1.4359578 4.1634545 -1.8894717 3.7906249	Crizotinib is a 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that has R configuration at the chiral centre. The active enantiomer, it acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC) It has a role as an antineoplastic agent, a biomarker and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an enantiomer of an ent-crizotinib.
7020346	-0.106141865 3.1799443 0.10727379 -5.7124553 -0.1262347 -5.674946 -1.4015679 2.6238122 -3.5420313 1.0951154 3.0173557 -5.319767 1.3516232 -3.4965227 -1.6577432 -3.060864 -0.015283838 -0.7562845 -6.118297 3.8138256 -5.6060796 -6.0529838 -2.001691 -6.105678 -2.1112075 2.6190634 3.6192293 2.8500333 -2.7623816 -5.292676 0.81583613 -4.13948 -0.42875975 5.8986135 3.0686889 3.9820986 -1.6668032 4.976584 0.7815739 6.705164 -2.4151711 -1.0611728 -1.5238835 -1.0815705 -6.1761713 -0.67492557 -0.17315876 1.6062126 -1.7528752 5.9476776 3.7576346 2.3319747 0.92834246 3.7462862 3.1507268 -0.40793222 3.85965 1.3905056 -0.66967696 -3.4629173 -0.6886801 -3.1369252 5.3472033 4.4773307 -2.5724363 2.3128262 4.272491 2.5046604 0.13591945 1.1954876 0.041146755 3.7371945 -5.878501 -0.4430711 -2.0862496 -0.933913 -3.4120517 0.69612294 0.51300806 4.4487066 -5.4861555 -2.7830098 -3.03716 5.6348786 3.910504 -3.0163565 -1.0192895 2.5881386 6.027419 -0.68560266 -0.53526235 0.83656454 -1.2629586 4.399592 -0.40180337 2.5117314 0.98513967 0.052873097 -2.2944586 1.1914195 2.2243257 1.1981134 -2.9221451 -1.8771297 -0.2430077 -2.3542888 -2.7115242 -0.5652323 -1.5529482 4.9195495 -4.308561 -3.148256 -5.017669 0.6931288 1.6358262 -1.8035123 1.1032017 4.5699363 0.78694403 4.5250425 2.464194 -0.24701169 -3.1191115 -0.5006566 2.9243686 -4.652516 7.5389514 6.582268 -0.41473967 2.7264018 7.1868896 0.59975445 -3.806302 5.409652 4.6157517 -1.3621211 -1.6470538 0.5243868 10.264829 0.23654394 -1.046388 -2.1834645 0.042533033 4.1795554 5.643612 -8.060723 -1.9546167 4.235779 -3.9340255 0.3654642 1.0210298 -0.52267045 -3.382462 1.9586763 -0.82936215 -0.5139489 6.1147146 3.2926767 5.7873955 -2.8942478 -7.1410427 -0.08762767 -3.4073625 -4.657904 1.8208069 -4.439135 7.3293667 3.7243242 -4.827027 0.48283163 -1.5889007 4.242185 1.9286325 1.7090956 -1.1249477 -2.4635663 7.6639204 7.538334 -7.5264463 -8.642279 4.3962417 -0.92790395 -3.793385 3.3227167 5.355745 2.7250001 -2.0524824 1.2307382 2.023107 4.433236 5.309824 4.617152 1.1740857 -3.11369 -0.901631 -0.2952928 2.7923255 3.4174013 1.5437827 -1.8557416 -3.1780949 -1.7473769 2.149976 4.104176 -2.346527 -1.673346 3.1733732 2.9363804 2.1086261 3.3073962 1.250733 -0.41073555 1.334173 -0.6766372 2.6829195 3.2603877 -6.2331676 -2.1654966 1.9418796 0.7176924 0.072967574 2.936623 -3.7148812 2.8936143 -7.2180576 0.82054746 -1.8500785 2.805335 -4.9959264 2.4747486 -0.00045980886 1.8241122 -6.249899 -3.596167 3.0100565 2.9013247 3.6578417 0.08994551 -1.5122982 0.5910248 1.3545985 1.7763424 0.7716017 -0.036909588 1.7785845 -3.042314 -0.23517723 -1.7527214 -3.5316112 1.1964455 5.9213486 1.724762 -1.1209843 1.2847998 -2.0906126 -1.3201444 4.3749914 -1.5374103 1.1664208 -1.196372 1.162414 -4.7175536 -1.4644897 0.139676 1.7953539 0.6989487 2.439222 2.458443 4.9710183 -2.988197 -1.3540817 0.081962615 2.1413655 2.0601394 4.684859 -1.3826714 -1.911891 -0.6639021 -0.6857729 -0.6314424 -3.6466973 1.1048713 1.1473196 1.9025533 5.5538425 0.014458358 0.9439826 1.5807462 2.7576096 -2.2355049 8.724921 -2.8033867 4.4578075 -2.776496 -1.9163263 -7.005041 0.14029177 0.08128339 2.465837 2.888268	Gly-Gly-Ile is a tripeptide composed of glycine, glycine and L-isoleucine residues joined in sequence. It has a role as a metabolite. It is a tautomer of a Gly-Gly-Ile zwitterion.
105020	-3.7250206 4.3241415 -4.1964912 -1.1722808 0.6314477 -8.297672 -8.401654 5.3063526 -2.2528152 2.1053824 6.186557 -8.012634 -0.078709275 11.229386 5.4938016 -2.318781 5.27238 1.5411322 -11.652282 3.767747 -6.313137 -1.9974627 1.3300217 -6.2736783 4.5235214 -1.6193705 -2.723075 7.958358 -4.03938 -3.8357272 -2.6109262 -2.1882496 6.0365896 2.3864412 -0.9726064 4.2791953 2.0626912 1.5714107 1.3478768 0.87662786 -0.8050359 3.3547206 0.92947596 -6.1616163 0.12862301 -1.5203152 10.5724745 -4.3377633 -1.0351241 2.5570707 6.5172687 0.019713625 3.1026075 5.1560583 -3.8595223 -2.087787 -5.9686537 -8.105353 -5.826573 -0.33701175 -1.8797172 2.5083048 -2.71721 -0.87816644 -4.1472197 2.3658972 -1.0095081 3.0118508 -1.9441898 3.9444592 0.40474895 1.0782284 0.13115826 1.0811628 -2.1740632 -2.6440694 -4.2714205 8.225299 8.842378 9.650362 2.496569 -5.0012226 1.634658 -1.1771553 -1.9595493 0.11297548 0.7694584 -2.4724166 6.683727 -4.1016517 -1.5241205 -8.564826 -1.5105332 0.7116885 1.1244015 0.88891286 0.6331793 -0.29114127 -8.21212 0.54057395 -6.662133 -4.559831 -6.146137 -1.4318986 5.631256 -0.18885827 2.4452302 -6.904792 2.73092 -0.76371825 -4.1976047 -3.5290773 -4.5232987 -1.9790888 9.779447 -4.434064 4.027302 -0.2844852 3.346002 7.9867105 1.5717332 -1.5371997 -7.089419 -2.1190853 9.903699 -5.81796 3.8272986 7.953027 -1.2593979 1.7391273 6.123582 2.671533 -7.5743723 -0.13818118 9.488944 4.6592054 -3.5734694 -7.0139 -1.8995581 8.787661 -2.4692445 -2.6387656 -1.257396 7.1247544 10.346144 -2.8705864 -0.557286 0.44447523 -6.723284 0.24245077 11.840601 -5.721895 -15.331697 1.6668949 -4.0663586 0.25310364 3.7650075 -0.7911352 -1.417084 -9.554156 -0.1354205 -0.6169843 -4.605603 -4.0974474 8.78928 -4.314391 9.481154 3.6596208 -4.2281837 -5.767492 -1.3921356 -1.3489949 6.9840775 -2.0684996 3.6122365 -3.279203 3.776538 -2.141618 -5.829559 1.6394689 9.944672 -1.7695581 -6.859469 -2.2937558 3.9055557 -1.1929982 -8.270688 3.6457825 -3.053409 -0.31673044 9.747048 -4.0235286 -0.7506237 -1.3579515 -7.343214 -2.2735999 3.9400604 -0.45149356 -4.454429 -2.6920981 1.7545418 -13.245211 1.1851434 2.3320134 0.555534 4.5699472 1.0071385 -3.6703851 8.628413 2.7415607 -2.2627218 8.821013 1.2800134 3.5185747 6.057404 3.2950447 -2.6727548 4.3034167 -3.579215 -3.8459778 1.6500881 -11.631602 -7.528501 -6.4167676 -6.7347627 -0.23091407 9.356123 -3.005906 2.8531282 -5.7631125 3.3373003 11.498753 3.0465872 -2.7272716 -4.936473 -0.761677 -1.9293345 1.023232 3.3471704 -1.3834546 0.5728433 -8.349817 -4.9248185 -0.0252797 -0.70111406 -2.3521821 6.028608 1.6249169 -6.4446516 2.4749372 3.8346214 5.7721076 5.561606 -2.144227 -6.726974 0.2617251 5.080924 -5.3682084 2.793005 -9.53398 -0.59906137 -4.3350563 -6.9831595 7.114468 -8.860086 -0.11542547 -3.4083984 0.08908244 0.9913721 6.4149914 5.8799524 -3.1913416 0.45832288 11.590141 12.299536 -3.3554375 5.0764847 6.6709256 0.9266297 -2.313261 -9.469727 -10.765728 -5.779582 8.666725 3.41465 -5.2510605 5.089621 -0.52456295 6.992889 0.5586258 0.8330952 1.6955051 8.479928 -3.080352 2.9177928 -3.0898283 2.2900467 -0.25415 1.3161579 4.6586328	Benzo[a]pyrene-7,8-dione is an o-quinone resulting from the formal oxidation of both of the hydroxy groups of benzo[a]pyrene-cis-7,8-dihydrodiol. Benzo[a]pyrene-7,8-dione is a metabolite of the widespread carcinogen benzo[a]pyrene. It has a role as a xenobiotic metabolite and a genotoxin. It is a member of pyrenes and a member of orthoquinones. It derives from a benzo[a]pyrene-cis-7,8-dihydrodiol. It derives from a hydride of a benzo[a]pyrene.
4369556	1.0017917 8.92148 1.0654072 -1.3044965 -2.7648363 -10.948606 0.52041125 1.4944718 4.3062124 3.1636453 2.8104322 -2.6352966 -3.9818184 3.1350849 0.97496533 0.8694556 4.52871 -1.1216332 -13.177386 7.4240923 -4.4023356 -10.561949 -7.694145 -2.3030462 -5.321676 2.3123906 1.6657159 4.9308805 -0.7534759 -3.8860788 0.95829904 -2.4861252 0.8547139 5.690388 8.647204 2.5072298 -1.1230948 6.0432944 -1.6634086 -0.023273006 -6.9923835 4.43905 1.4019251 -2.1776235 -4.1885667 0.8127647 0.8155009 2.573349 -3.4412205 6.0412016 5.6540394 -1.395551 3.5289054 1.7814373 5.262776 2.4105344 -1.2956911 6.2274227 -2.425781 -2.8646145 4.03862 -5.4255204 3.0485828 9.453663 -3.5586002 -1.3128977 3.813144 1.574272 1.6634172 -1.6915541 0.069211155 3.6520417 -7.2447567 1.8056428 1.9129425 -0.563671 -5.5629287 6.265759 0.95023227 3.5100963 -3.675645 -4.4271255 -1.3421124 2.3728373 1.8287866 -3.7653675 5.4338293 1.5710645 6.3243284 -1.5118865 0.25251666 -1.765642 0.119986705 0.85425013 -1.9494768 3.0287707 5.333914 -0.7795205 -0.644716 -1.574489 6.304032 -0.055008456 -7.4449387 -2.5539641 3.3439772 0.13068157 -1.9329875 1.4496626 0.6462621 4.500141 -4.19148 -0.34064016 1.1838729 -0.43713006 9.083974 -3.8025873 -3.2021754 1.505909 4.7744274 3.5004659 2.6400297 2.331505 -9.692339 -0.8120648 3.5952034 -6.9964604 6.6579075 7.7336035 -5.45906 5.361278 0.6517556 3.9872665 -9.55119 6.645929 13.200612 -0.32371208 4.050791 -0.19725513 11.584266 6.0697207 -1.6042309 -0.86362773 -0.067904815 3.6649795 9.383162 -8.311373 -4.560585 8.92065 -5.2745647 1.3134656 3.0876174 3.1115248 -8.070511 1.3374879 1.0964606 4.485574 10.843684 7.4133716 8.203761 -3.8283982 -7.5541925 -0.57164526 -6.119716 -1.0565561 0.59773976 -2.923596 14.48171 2.114797 -6.6258492 -1.0582726 3.6013842 5.6913986 5.5144486 -2.9874263 -2.840378 0.826705 10.618445 7.1093407 -0.8048991 -0.15297656 -4.2500663 -1.9434447 -7.2465143 2.0985308 3.3546126 0.97543836 1.7605205 -1.8909385 2.5561688 -0.12687927 5.131225 5.6881623 3.268161 -0.7103946 0.7207475 4.834886 5.950786 1.0841784 -0.23196271 -0.4354588 -2.3295145 0.8191159 5.078117 6.6488795 3.5965092 0.70650315 1.64836 -0.62882084 2.8323925 5.609658 4.032535 -0.41076487 -3.7122686 -1.8936452 0.94503844 2.3456697 -1.9575497 1.0346951 5.931966 -0.4377631 -1.7302599 -0.89580834 -1.5504632 6.327778 -5.4734263 -4.921846 -4.176022 4.220057 -0.69416314 2.388104 1.1292517 2.7832067 -0.5995551 1.1264671 -0.27683967 -1.8030185 4.7818546 0.122417614 -6.3709617 -6.2379165 -0.40788394 0.23474297 -2.4338892 -0.23013596 5.7944965 -1.9091688 -2.5996685 -1.7239499 -0.9877031 -1.3874489 4.623652 1.0962595 -2.5004332 3.792572 2.1179829 3.230946 1.1899343 -6.655963 -1.7016656 2.421345 -3.8748484 -3.2262833 1.1583987 0.20984533 2.1257515 -2.884757 5.1458106 -1.0518043 3.934924 -3.8997798 1.1654469 2.4286141 -0.9695946 -1.2913679 7.9102674 8.410249 -1.8197823 -5.080726 0.5093349 2.048932 0.67899 -1.6690052 -0.47364753 0.6572029 4.278198 -5.7341337 -3.548632 -0.79917526 5.6190996 0.83962923 4.31317 -7.6074533 10.062054 -3.049703 -1.2026346 -8.470736 -2.0763316 -1.6722413 6.3944497 4.8699265	3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate is a ketoaldonic acid phosphate consisting of 3-deoxy-alpha-D-manno-oct-2-ulosonic acid carrying a phospho substituent at position 8. It is a carbohydrate acid derivative and a ketoaldonic acid phosphate. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is a conjugate acid of a 3-deoxy-alpha-D-manno-2-octulosonate-8-phosphate(3-).
511	5.5090437 14.941288 -3.1342504 -2.0005195 5.75181 -7.4498177 -1.6086841 10.172075 3.6878004 5.65393 6.315826 -7.1101246 0.70283806 15.529303 3.3953056 -5.7786922 3.6599813 1.8571265 -16.251812 8.416752 -6.82515 -8.071975 -11.179728 -3.846687 -9.065774 3.1857555 -3.1533027 9.411264 -4.3718834 -5.8995056 -0.45449272 4.0121 4.130366 6.7884564 10.1848345 4.6478224 3.4863932 7.649928 -2.1193478 -6.0551515 -4.9146934 3.2767725 -2.565548 -6.789095 -11.136942 2.190094 9.01806 -4.445254 1.2578521 -2.5518174 9.883148 -4.1557913 6.4140525 5.92847 6.478186 -3.851449 -1.5708178 -5.6400213 -8.138994 -8.517774 1.4239893 -5.35393 6.322842 9.847373 -2.8495274 2.34061 -3.1194415 -0.64180297 2.2473984 2.4390779 2.5934439 4.956102 -13.970028 -0.24972966 -0.6667431 2.4609458 -12.241823 7.268441 5.7425857 5.858085 0.8926785 -4.900588 1.9202524 0.6819429 -5.7926607 3.4633262 9.198981 1.9957483 10.326222 -5.2350698 -7.9811015 -2.6027744 4.992826 -1.9970797 -4.9387007 2.2311811 9.512409 -1.8935493 4.564288 1.3502514 7.151693 -0.420951 -8.6054125 -2.521785 -2.0470126 -1.5473063 4.657312 -3.1716294 6.086761 9.141111 -8.04669 -2.5991921 -8.109888 -3.7342951 9.692531 -0.45814174 3.344639 -1.9507535 4.2051635 8.001807 11.152794 -1.6104875 -16.91252 3.1440973 6.72936 -13.416533 16.881495 5.4465256 0.6536384 11.97045 7.75353 2.219369 -12.160227 6.979211 17.977194 0.83962876 8.466794 0.0025951266 13.982374 11.113875 -2.6011558 0.8838114 -1.7247515 6.304914 12.295356 -12.136348 -3.0105371 14.528883 -16.02652 4.5678663 11.625826 0.33923584 -18.801826 -0.7071304 -4.044524 3.1637738 11.225773 11.619953 10.441198 -9.802425 -1.8497207 2.1001275 -16.420286 -3.3777316 5.1903467 -7.897116 14.485243 4.599268 -3.0805385 -0.66324997 6.138385 4.8149624 9.894235 -3.3951015 -1.4607499 -4.4395585 12.635663 2.7862098 4.128081 0.49640256 -0.050823346 -0.7222994 -2.5512688 -6.827833 8.795574 -0.7025105 -0.5232833 0.70028514 0.13771056 -4.026825 13.219401 8.165493 2.114919 -3.0208905 -4.474642 0.2461441 -0.48384482 -4.562458 -4.6763463 -3.0501418 -3.9216077 -8.605437 8.871269 7.6277833 3.7181342 5.270352 -1.1901553 -2.690921 10.502842 8.343675 1.5705581 6.0417147 2.0644248 5.23193 -0.0963512 4.270039 -0.51493275 9.720549 7.619817 -1.7245208 -3.2811146 -10.371429 -5.778557 2.621582 -8.04039 -7.440818 0.6926807 -4.0117373 2.1327844 -6.121378 -0.020174757 8.643047 -0.7461513 -3.6267316 -2.0326595 -1.1437966 6.263806 -4.3760686 0.35707834 -1.4051003 3.6187515 -4.628734 -2.7420557 -3.4624538 6.591029 -1.747103 1.9427541 -1.5051271 2.7472136 -0.097683586 2.701228 4.4393005 6.066318 0.5693565 -0.108647205 3.8966398 1.2611794 -10.265112 -2.4162683 -5.7100883 -2.09802 -4.0767484 -6.0013843 1.4659284 3.9214807 -1.5790871 1.5079604 1.116046 -0.93344736 -0.00901854 -1.6272249 6.95492 8.787622 -4.5456963 11.328411 0.49118882 1.2338082 -7.0691066 -1.7209712 1.1875579 4.460543 -7.478706 -7.9517493 1.0388135 4.5442953 -9.4652815 4.970887 -2.3876777 1.0954152 -4.547796 3.308057 -3.2649674 4.5310245 -4.8407135 2.160368 -7.635659 -4.9238873 8.125959 2.6491747 3.9634194	Thiamine(1+) triphosphate is a thiamine phosphate having an O-triphosphate moiety. It has a role as a mouse metabolite. It is a conjugate acid of a thiamine(1+) triphosphate(1-) and a thiamine(1+) triphosphate(4-).
124079386	4.293372 12.398281 6.2621574 -14.286211 3.4346411 -17.096567 -6.158659 8.941496 -6.6856112 8.603747 11.774685 -15.514148 -0.4755558 -1.6062415 0.33947152 -8.1135235 1.0904319 7.6530204 -27.963305 3.6334078 -11.4190645 -12.698812 -3.895968 -25.33247 -9.856844 15.451979 3.3019555 18.056139 -9.975202 -12.53009 3.472421 -9.90582 -1.0511533 14.321479 21.952457 11.843825 -10.091687 27.52435 -3.6334505 12.620895 -7.345528 -17.005665 -2.229403 -2.6956034 -18.758718 1.1349611 -4.7508917 8.885217 -2.552708 20.237139 15.684117 7.1521134 15.675853 9.591679 14.301358 -12.8901415 0.9378692 3.2238274 0.64731556 -7.961581 -1.3875235 -22.790401 2.818124 24.702047 8.852326 0.7696525 1.0964624 -1.3534915 5.4165893 -9.721478 1.0080144 -1.3477947 -11.892055 11.512651 -3.9190612 0.081040904 -9.168781 15.876699 2.2642372 3.9070742 -16.009586 -5.168187 0.44328862 15.618064 5.5819154 -1.834039 8.88134 5.5387893 25.330217 -13.534098 4.95876 10.202639 11.305057 -2.5713272 0.8801178 -3.5313456 4.8701267 2.40663 8.565396 12.541188 13.464849 8.218872 -14.595646 -1.6465354 -10.400341 11.289855 1.7775439 5.0010085 8.149635 17.311285 -12.568754 11.053784 -14.06337 -5.642573 7.8942475 -5.4686546 -8.443702 10.730848 15.87873 21.359396 26.468422 7.9703135 -14.246366 -1.215911 11.799414 -36.83196 19.495441 24.455385 -5.429995 16.124813 20.619976 -11.087043 -11.064916 12.946123 21.72358 -5.0352564 9.880512 2.4734921 29.861246 4.834792 -14.606556 2.5082188 4.8732347 10.960221 28.564562 -31.08942 -12.664857 25.838366 -21.66 2.0041435 8.6727915 0.0747021 -16.813772 7.8786983 -9.748241 8.554543 15.560746 22.696892 34.950233 -4.3705616 -25.799183 6.372361 -12.194662 -14.350952 17.881535 2.18768 21.213062 19.593296 -11.587581 13.396457 9.386442 21.442173 0.08221396 -0.08640145 -6.1173406 0.011279717 30.41747 14.17051 -23.667284 -24.060574 -2.768359 4.485567 -13.316205 3.0910408 14.546852 7.4335995 -2.1352274 -4.0250325 11.154339 16.098185 7.047428 25.588825 -4.3604827 -0.10360311 0.83283186 7.302553 3.4859087 12.669349 11.51246 3.589783 -9.260701 -1.2226213 8.402255 10.117661 5.953481 -14.586499 -0.54440796 -0.8172736 1.3831867 2.7161357 -6.484828 -1.5496609 7.120718 -19.353045 -1.2036963 1.5038013 -11.629008 -4.2233677 17.544638 -10.440326 -7.223241 11.873857 -8.995668 12.251452 -34.0692 1.1688533 -14.793113 0.59577984 -9.760419 16.036469 0.98703504 3.641015 -7.6565824 -7.5417466 1.4424448 -0.45275205 24.506477 -0.089076355 -15.07597 -2.9931235 -4.1216135 -7.4880743 5.9848876 -6.2617016 10.434775 9.533142 2.8345072 -8.08532 -8.630402 16.355328 13.024267 0.16980623 -3.90056 7.587106 7.1767173 -4.018134 13.2947035 -18.340065 -16.504017 -6.836866 1.3896937 -12.791888 -1.7750151 -8.051826 10.811882 -1.6779649 7.1919017 -8.928245 18.740015 -7.2331653 -9.657986 -6.811578 0.83277667 4.284217 7.2259502 28.490055 -7.0472994 -7.9551377 17.290583 -5.337157 -9.409546 -0.35554042 -4.7557664 -2.4256687 21.519419 6.12623 -0.6895948 -4.0029545 17.899982 13.978314 16.079031 2.5350466 18.576769 -1.9181621 8.755347 -16.418457 8.649314 -1.0514171 10.209066 9.366279	Beta-D-galactosyl-(1<->1')-N-docosanoyl-(4E,14Z)-sphingadienine is a galactosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a docosanoic acid and a sphinga-4E,14Z-dienine.
83697	-0.47893524 1.8013725 -1.2427562 -1.8833247 -1.889988 -3.8274248 -0.12164351 0.93360704 -0.8452299 0.39666203 0.7506282 -3.9952347 -0.030367296 0.8257995 -0.67207205 -0.47220704 -0.38047808 -1.4404708 -4.498755 1.603661 -3.287722 -2.9628513 -0.8494732 -2.8069918 -1.947351 -0.3650292 1.2489347 2.7181604 -1.3521125 -2.0099268 0.6681627 -2.0360167 -1.1242085 2.3690581 2.386125 2.0926857 -0.5780882 1.1824806 -1.4904761 2.5320632 -0.67794055 -0.4376669 -0.70320404 -1.1215094 -3.3786008 -0.30362105 0.3650598 0.8212816 -0.059568048 2.909077 2.287967 1.0130386 0.6944747 1.7738935 1.1635249 0.29665565 1.1877428 0.6884114 -0.41910192 -1.9160469 -0.6379576 -3.4511812 2.484508 3.697529 -1.5146385 1.0699474 2.931046 1.3295714 -0.12384965 -0.2794932 0.5992659 2.8495142 -3.0448034 -0.4588559 -1.3250986 -1.011249 -1.9536375 1.0855082 1.2649797 2.6163745 -1.8446018 0.18636712 -0.67714095 1.9699419 1.3397785 -2.6813686 -0.18932503 0.9992516 3.903911 -0.5427319 -0.83952945 -0.6821736 -0.2550096 0.6721921 -0.2106706 2.573148 -0.29691744 0.76611495 -2.1031756 0.8829638 1.3114505 -0.23641968 -1.6091946 -1.6483319 0.08132892 -0.60089743 -2.723482 1.6102034 -0.97481835 0.96408784 -1.2437394 -2.3734114 -2.3426216 -0.01971097 -0.32101262 -0.56347746 0.2571392 2.3202424 0.8206243 2.7042525 0.85391665 1.5023938 -1.6421928 0.28268433 -0.16077077 -2.346449 3.290166 3.9131017 -0.91708565 -0.2945484 3.9688635 0.021417275 -3.1312618 1.4878045 2.1355014 -0.51415914 -0.8533258 0.55568767 5.1141105 0.12277487 -2.0038986 -0.33801743 -1.3667775 2.0230443 3.2956817 -5.1031814 -1.2534171 1.1506795 -1.4215634 0.09781623 -0.65459 -1.3819299 -4.132359 2.2418673 1.0096847 -0.75143725 1.8092728 2.1601992 2.322267 -0.75050527 -2.2526233 0.86287 -0.5737466 -2.5968459 0.054765314 -0.8894334 3.8815339 1.1751413 -1.3323386 -0.24240226 -0.9451431 3.8567517 0.77704304 0.64795744 -1.4426363 -1.347257 3.884174 3.8093042 -3.8838158 -4.8632703 1.5237952 -0.807826 -2.7188988 1.3339577 2.4072993 1.1366811 -1.7368768 1.1018863 1.4692421 3.1546319 2.2566705 3.3134916 0.7610659 -2.157842 0.5684048 -0.30587533 1.481853 1.5605212 0.57395905 -0.29559067 -0.76243937 0.7065538 0.54960126 1.9121985 -0.41360977 -0.57930946 1.1958226 -0.09959099 1.999872 1.0506076 1.6712986 -1.2415167 -0.77580434 -0.28084677 0.31318706 0.7559741 -2.1214764 -0.7854797 1.798701 -0.6393645 -1.1659273 0.7922144 -1.2826971 1.6567309 -4.244753 0.1269351 -1.5450869 2.3778093 -2.180285 2.4011567 1.1900697 2.0484324 -1.577983 -1.002094 2.1307187 -0.7555864 1.1170834 -0.1857644 -1.8842957 -1.2395546 -1.6030427 1.7019478 1.1536865 -0.15830421 2.154179 -0.41666442 -1.0665132 -0.63937885 -2.0879385 -0.08641564 2.2727013 1.1066282 -1.0481529 1.7421124 -1.025668 -1.1083624 1.4220214 -0.54543406 -0.12613586 1.4812753 0.7715846 -1.5362397 -0.8656996 -0.29678395 0.23116392 1.4290291 1.8333652 -0.20471275 1.7899585 -1.4159995 0.7927018 -1.5355202 -1.1382504 1.2324097 2.7886844 0.88138497 0.09032546 0.17929201 -0.23353969 -1.1232342 -2.9135923 0.92800415 -0.14226958 1.602349 3.4583044 -0.26492566 -0.79071605 0.39410228 2.045658 0.9387304 3.2625587 -0.28247505 2.7111104 -3.4795854 -1.8323288 -3.4860432 -0.7950917 -0.21866728 1.3775694 1.0104815	(S)-2-hydroxy-4-methylpentanoic acid is the (S)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Derived from the metabolism of the branched-chain amino acids, it belongs to the 2-hydroxycarboxylic acid group of amino acid metabolites. It is a 2-hydroxy-4-methylvaleric acid and a (2S)-2-hydroxy monocarboxylic acid. It is an enantiomer of a (R)-2-hydroxy-4-methylpentanoic acid.
9806019	-2.1998272 11.277195 -3.9879189 -5.8368807 4.5458946 -9.969084 -16.836395 3.8506038 -4.1103115 0.36963314 10.564043 -8.992364 0.036701567 10.315185 3.254993 0.4088729 -0.27798107 2.8044648 -16.227764 7.172683 -10.503931 -4.1805553 -1.6577469 -9.372109 -2.452289 1.5950443 -4.640495 11.210533 -2.3128843 -6.477481 -2.7091522 -4.5984473 8.544648 5.3181906 -0.41086876 8.301021 5.3205585 2.5213063 -0.9764553 -1.2323582 -6.4164085 -3.1831133 4.175093 -4.9326572 -4.6023254 -3.1904206 12.924123 -10.229403 -2.9042468 1.1377513 8.918319 0.6831132 11.142909 4.5246606 0.5729954 1.3320494 -4.036041 -6.3723702 -8.95172 -1.7571375 -1.9788482 -2.4166963 2.7878206 6.3151026 -2.0369167 3.0038452 0.964544 2.6770294 -1.6275382 4.432483 1.5704684 7.178061 -0.66144186 -0.9844686 -5.928704 -0.6346657 -4.215163 8.252816 13.093421 9.831565 3.1186607 -5.1057873 2.3954809 -1.7519803 -3.2037845 -2.2919247 3.3864973 3.5341089 14.7144985 -0.5399401 -4.589595 -9.961729 1.4563444 2.948642 -1.514721 5.303284 -3.0897427 1.799474 -8.207131 1.3533248 0.5922285 -3.4227462 -9.998868 -6.3782244 2.3365486 -0.18712991 1.3061291 -3.7081933 2.0396006 5.0270057 -5.027984 -11.467271 -7.167626 -4.6191416 7.0786433 -4.770556 3.220275 3.522105 -0.119318806 7.8478656 6.888597 -8.011941 -9.856411 -1.5157851 9.41784 -8.086807 10.528325 7.364083 2.2662563 3.1721337 5.2340217 -2.7427576 -12.610038 8.112611 11.423884 5.228645 -0.98310494 -6.6720366 5.7133775 4.84869 0.7495009 1.7310455 1.1595232 1.960787 11.990416 -14.650129 -2.8160994 9.46353 -12.046799 1.6399527 12.316002 -4.924238 -12.333195 -0.382101 1.2903264 0.56019455 9.82906 1.7285663 -0.8801857 -9.077844 -0.08799897 -1.5452112 -12.238188 -6.2395916 2.8713543 -8.805125 19.464802 6.072433 -4.467326 -3.4575195 -1.8323182 -2.3099012 12.493641 -5.672258 6.1914797 -8.006811 7.901056 -3.8597155 -7.347086 -0.35828 8.211256 0.5833986 -6.813659 -6.337735 9.83021 1.9087179 -9.521771 5.7665696 -3.540073 -2.2188463 17.38696 1.0482427 -1.4396281 -4.1046886 -8.553972 -4.6520033 1.9833066 -5.877735 -4.025702 -4.323902 3.9000022 -14.386737 6.0840893 3.0487282 2.483231 3.283759 -0.6251817 -3.877082 9.842041 2.6576073 -4.3073897 10.302652 5.507821 6.0069723 4.710757 1.5814347 -4.169942 3.1457906 -4.2054105 -2.3890505 7.99412 -16.673748 -8.595278 -5.4716187 -8.260649 0.13958511 9.673432 -11.856682 4.1230493 -7.470565 4.864212 12.35085 5.445291 0.03392899 -1.558842 0.69538456 -0.48668575 3.539475 -0.24903603 5.1760826 2.4818478 -11.21227 -5.4528112 3.4261894 0.3486376 -1.8434451 9.669784 1.6911972 -8.949441 1.7445266 3.5720294 8.974147 9.157973 -5.0762324 -8.874659 -3.4402273 6.161929 -4.8188567 0.6583488 -9.630303 1.2622939 -0.112723246 -4.58227 7.192419 -6.589036 -3.9889033 -3.5622969 2.1622403 2.1126711 7.553448 3.35057 -3.4613562 4.373185 11.508757 20.477957 -7.7782564 6.5412197 5.3466187 -5.656557 0.44972664 -9.373488 -10.516971 -7.6637673 8.533315 5.0143414 -0.7415075 5.3583746 -4.072132 2.1362 -2.7078364 5.379099 7.4387283 5.730465 -10.236202 8.640306 -1.7917724 0.72610646 5.9295297 0.9364636 1.6421613	Arasertaconazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of arasertaconazole and nitric acid. The active R-enantiomer of sertaconazole nitrate that is used for treatment of vulvovaginal candidiasis. The racemate itself is also used as a broad-spectrum antifungal drug. It is an organic nitrate salt, a conazole antifungal drug and an imidazole antifungal drug. It contains an arasertaconazole(1+). It is an enantiomer of a (S)-sertaconazole nitrate.
467497	-3.2963402 1.8493316 -2.6086688 -2.1921017 -0.67108554 -7.2724347 -6.2882385 1.4491656 -1.3734305 3.4160876 7.827669 -8.6932535 1.9012396 12.375824 7.8084674 -0.6585561 4.584894 -0.1831639 -12.247497 3.7261772 -1.2895682 -5.227852 -2.4007063 -7.3484473 -1.1131823 0.12173793 -0.35120347 12.102286 -0.7823628 -1.899649 3.4659064 -2.9750142 5.635828 4.36016 2.5671272 2.5636895 1.0809098 3.1798277 -0.6584062 -4.6894584 -2.3946438 2.7077177 1.3366275 -6.5254683 2.355708 -6.8906007 7.08163 -4.797032 1.4401003 7.449018 6.825548 -4.301793 5.8637705 5.022153 1.8190114 2.3909311 -7.0466366 -2.6136858 -3.7564845 -2.04903 -1.9966424 -2.2634525 -4.0110106 5.7831774 -1.35371 -2.5690475 2.8510802 1.0116544 1.3216774 2.1027112 2.4987495 0.91220164 -1.6861184 1.835289 -0.5519265 -2.920809 -9.948654 10.752923 8.77894 3.3600197 -0.19429724 -2.7111607 -0.14056593 0.7311997 1.6341829 -2.8957906 -0.14864734 -6.0924516 10.926076 -3.0768075 -1.3414304 -4.175944 0.9343302 -0.35870454 -0.02984956 0.587176 2.797961 1.3240303 -3.3276668 -2.1308494 1.3281306 -8.118065 -9.130853 -2.994655 5.340131 4.0409703 -0.7285219 -6.3369 3.620505 1.6866134 -3.4141154 -1.5018364 -4.0412025 -2.4546 7.709936 -6.35075 0.6801936 1.012721 4.5580254 8.170862 4.7133193 1.4220474 -0.5565194 -0.028221846 8.659831 -11.819966 7.094564 7.4212503 -4.4245996 3.7117329 2.4283032 1.4247034 -10.509541 2.144082 11.433159 6.4937286 -0.5771442 -1.3687518 7.0153365 9.328987 -4.666531 -1.1897702 -0.9847899 5.176428 8.293735 -11.284158 -1.3636116 -0.96894616 -9.957403 2.2539086 4.174343 -2.6908379 -14.728983 3.8308246 -0.09022823 2.1125984 7.699193 1.3855416 3.4694927 -8.911846 -7.8402104 0.050560236 -1.9516149 -5.033661 6.2969503 -1.6398048 9.002315 6.868579 -4.471169 -4.9770474 0.3312135 4.4547577 6.3021955 -1.4374118 -0.2228163 -3.1572564 5.1147614 5.704539 -5.030594 2.341729 2.631173 0.051307496 -9.7541895 -3.9782171 5.7136745 -1.4049357 -5.133644 0.6659164 0.46702525 1.9212967 3.3224468 -0.96851814 1.3334901 1.0800756 -4.4410706 -0.19608766 4.8763328 -3.0891871 0.9603066 1.4824569 4.3213935 -5.964846 3.074783 4.3923965 0.79580176 -1.3393799 -1.7660034 -3.58958 3.6431956 2.0758257 -2.528224 4.6018987 1.0096914 -5.4528923 4.5109 3.2763422 1.3450989 2.3157957 -0.54248685 -3.327708 4.8113236 -6.816783 -7.7856016 -0.24507046 -6.7612443 -1.6089228 3.7275152 -1.7235141 0.7780149 -2.706546 4.619905 7.4564853 2.758237 -2.7527645 -1.1684109 1.1269547 -2.483067 1.084439 -2.7972817 -4.1099215 -0.2888604 -5.87373 -4.836357 -0.12972632 0.47920054 -1.049142 3.802246 -0.21336466 -4.6374054 0.79537046 1.7851237 7.819733 3.3881013 2.6038601 -3.2914567 -1.4304597 3.8415744 -7.125906 -1.3665246 -5.4270744 -2.7046552 -7.1157103 -5.4568896 2.704833 -9.395003 0.52566147 -1.2717526 2.507045 1.177485 4.992744 0.7759413 -5.6609054 0.88535583 10.149953 9.80656 -3.5567267 3.9496408 6.51984 1.9780908 -0.21362576 -12.869055 -3.36905 -6.7820506 7.39339 6.912678 -5.847402 1.1375813 -1.331506 9.99984 2.4982038 1.5374237 1.9237317 9.249903 -1.2692416 2.5843916 -6.0727253 2.0450997 -3.414144 1.66729 6.251412	3-O-methylcalopocarpin is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 9, a methoxy group at position 3 and a prenyl group at position 2. Isolated from Erythrina glauca and Erythrina burttii, it exhibits anti-HIV activity. It has a role as an anti-HIV agent and a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether. It derives from a (6aR,11aR)-pterocarpan.
16222096	3.818664 8.052169 -4.1275377 -5.724334 0.30644017 -5.7516384 -10.584416 3.297245 -4.483767 2.1365635 7.006383 -6.658147 -2.3362215 9.865478 -0.91569513 -1.073336 10.941448 1.0898532 -9.6491785 9.81315 -9.788036 -4.0334425 -5.223256 -7.823703 -2.6739686 -0.44792172 3.0389137 7.7292137 0.85615456 -1.3751464 1.6152941 1.9218805 4.6099877 7.7621274 2.0119522 2.2368722 7.600838 3.5062115 -1.789674 -1.8745707 -7.122712 2.3732224 5.5660906 -5.6923018 -0.056491375 -1.4155669 6.6618023 -7.1326766 -2.8850594 2.3137162 8.248599 2.243658 2.4396455 4.020524 -4.772815 4.7231274 0.2793855 -2.4509842 -6.7636285 -2.0904968 6.221543 -0.3301319 -1.912817 4.844742 -1.6053607 2.6418407 1.1223086 2.6418934 0.6389846 3.243249 -1.592494 2.6691046 -2.5832214 -1.9797636 -2.4461203 -4.021747 1.1551447 9.707829 14.151821 7.656489 0.38111052 -6.247719 -1.9399515 4.6209645 4.0576725 -8.096036 1.7015527 -1.08686 16.44048 -4.92001 -4.3265777 -8.429086 -3.0669184 2.2636528 -2.4644492 6.9665856 0.9950304 -3.4126914 -9.063062 5.0864034 3.185021 -9.480127 -8.712358 -3.1092927 4.7482624 3.7489152 -1.059348 -3.1608493 -3.7294924 7.2308774 -4.8703547 0.59569067 1.3427219 -0.6578855 8.586457 -10.802669 0.7285806 3.6559088 2.881262 8.672111 3.4648557 -4.897018 -8.692601 -1.4330565 9.089669 -7.224923 11.956828 6.1851807 -0.9085405 5.7043824 8.291701 0.64230233 -17.223242 8.777913 15.990129 5.9043183 0.8710149 -5.4444942 4.7651143 8.614101 -1.2176647 -1.1493919 1.7546773 6.2053084 7.03618 -11.701908 -7.5152597 8.357387 -6.008723 2.905447 3.1916564 -3.1406004 -8.140571 3.0151417 -2.6235483 -3.746947 9.895223 3.0325594 0.4216787 -8.071207 -3.2971132 -4.019472 -9.263952 -3.283216 0.18961969 -8.976597 15.191095 1.9287695 -4.5641174 -4.3473897 -3.8769166 -3.8237412 13.293996 -4.668031 5.6011786 -4.0666733 2.6329522 1.1379246 -6.2108207 4.4041915 9.7393675 1.2074536 -5.4495134 -0.09363499 9.4239025 -1.0500761 -6.3802633 3.9603727 -0.3415734 2.182103 12.59163 -0.94586897 1.0974704 -6.485108 -5.6264873 -3.6188939 3.443927 -3.0809095 -1.2267061 3.069307 5.641095 -6.0098076 1.693178 3.5112023 -0.47364125 4.996554 0.11930233 -0.36199895 5.8202605 7.7538333 -2.6307843 8.40148 2.6995127 4.870297 12.63341 1.8086779 -4.0096745 -1.5567648 -7.9339385 0.49171126 8.674884 -8.005307 -10.573144 -5.3691683 -6.653243 -2.2227695 6.117045 -3.8419437 3.6830044 -1.6336055 -1.0555437 9.654128 2.669045 -4.3111634 -0.5641481 5.552152 -3.1729271 5.476077 2.3278413 -1.6226918 2.0942893 -7.935508 -9.433504 6.2456446 -2.708982 -3.5130155 7.3628626 5.38306 -8.473709 1.663937 4.9276304 7.7898264 10.314472 -0.21898192 -11.013638 2.1389837 6.9685044 -9.9453335 7.511563 -8.272719 -8.650228 -1.8578488 -3.8455818 5.4777565 -11.669132 -3.9473577 -0.23533183 0.33908498 4.642524 3.0115345 6.4524717 -0.080636874 1.6473649 9.866874 14.979417 -8.537264 -0.8652637 2.1457245 -3.5695603 -2.0592492 -12.499104 -5.695045 -8.615932 6.4411354 2.710822 -5.467507 -0.89983606 -3.7338483 3.74742 -1.1561903 4.4224777 -2.4833605 13.224292 -2.0530686 1.3851956 -12.6539 3.39853 2.4284763 2.1961105 8.072479	Cobimetinib is a member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a member of piperidines, a N-acylazetidine, a tertiary alcohol, an aromatic amine, a secondary amino compound, a difluorobenzene and an organoiodine compound. It is a conjugate base of a cobimetinib(1+).
50907655	1.0636489 3.5215683 -1.5276008 -4.0946097 -3.5413942 -7.3141136 -4.012061 1.6815256 -1.5387661 2.1930814 11.013577 -7.0194182 4.2720284 6.5203695 4.472298 -2.3686197 7.025909 0.45707145 -11.499638 4.9570994 -2.0476763 -8.467119 -0.9517857 -6.1998277 -2.8817582 -1.0478053 3.8373826 11.366794 -3.933762 -5.311978 -0.7613641 -3.5865588 2.563698 6.1440144 6.6351485 5.088168 2.3215048 3.2419462 1.9813858 0.9715423 -0.79696476 0.7562567 0.5573923 -5.771127 -0.22961834 -0.81459767 3.2535393 -3.7191346 0.37672174 2.8724961 6.4328823 -0.23057242 2.001227 4.344233 -0.98787916 3.6390214 -6.3197317 1.1212366 -0.2937882 -2.5070465 0.47562823 -1.5369495 -1.5178633 5.2661195 -2.6850047 0.1665943 4.3781934 4.22675 1.1017396 -0.22100973 4.396611 -0.11162226 -4.56915 -0.5718005 -2.444934 -4.0140376 -8.397868 9.108351 7.742613 8.669237 -2.251548 -4.3159986 -0.95265806 5.7044187 1.7780389 -4.2737656 -5.383228 -3.6943405 9.443944 -3.3739772 -1.0444314 -2.4120193 1.3467677 1.856719 -1.262049 1.8139883 1.9212768 -0.32782257 -5.976607 0.3647079 4.103821 -7.775238 -7.6048026 -2.0788162 2.4196203 3.0792775 -1.1865896 -4.035815 0.76291573 0.5359689 -3.505456 -0.5379472 -4.91031 -4.389878 4.9523363 -2.836711 -2.1568203 2.2246633 3.1644738 8.719127 3.7311091 -1.533129 -0.51390886 -2.1526942 6.688497 -8.730217 8.299902 4.984574 -5.1043634 3.4474351 2.2065365 -2.2147596 -9.310619 2.1912186 8.7466135 2.6074462 0.34132215 -2.5123284 7.9954243 7.7658443 0.01813005 -0.35556465 -0.90349764 4.168813 6.919818 -10.316587 -5.657501 4.348191 -4.2224045 -2.7451384 1.484911 -1.8322182 -10.739608 3.2231753 0.4600159 -0.011986941 3.1780775 2.4470809 2.8724072 -6.0515594 -5.579622 3.9143586 0.29663193 -3.5411665 5.174643 -2.8612032 10.156918 7.385004 -4.8593273 -4.4509277 -1.7980926 7.0626287 3.7582905 -0.14282013 -1.7606896 -0.40751457 5.15598 3.081768 -2.6216424 1.3382931 2.6169436 -3.1637135 -10.11624 -3.1399486 2.9933267 -1.8070107 -8.860903 2.4293785 -0.42955244 2.5192208 6.4470167 3.4356635 3.0253112 -0.6120828 0.052907296 2.4356322 9.251993 -3.779834 2.2489345 0.72492516 1.0557042 -3.5610757 2.339427 4.645801 -1.5428826 -1.5743026 2.7972038 -4.173988 5.4592896 0.23027483 -0.5535965 4.555603 3.0607371 -4.2569084 5.663758 -0.97269785 -0.6793221 -1.3928006 -0.0946242 0.4884116 2.64422 -0.54488575 -6.10709 1.6864879 -5.296603 0.80047536 1.8447287 -1.8685561 0.62230694 0.6613414 2.992469 5.791589 2.080116 -2.8061023 -1.0534594 -1.6320536 -1.4691789 -1.6229433 -4.1421146 -5.2054687 -1.5229807 -3.2568605 -4.273213 -0.34952348 0.7788876 -0.7676883 0.115988135 1.3124728 -4.067631 0.66343 3.545401 5.4878063 0.45567942 1.6447288 -2.3718107 -1.7572671 5.4100065 -3.4593844 0.5935434 -4.982107 0.37301156 -6.2360053 -5.2551174 -0.71717113 -5.7887883 1.6598425 5.0397315 1.6145573 2.6815739 0.02500458 1.9174832 -3.6914177 1.5035188 9.336869 1.6789 -0.52864563 2.1925588 7.0452733 0.1607216 -2.1371286 -12.174191 1.1048784 -3.3117704 4.903916 3.5956066 -1.819152 -0.6064888 1.3373684 5.7496195 3.6692045 3.1767764 0.16866036 4.7470374 -0.6910322 0.28730673 -4.4032807 2.7438889 -0.8279722 3.2192454 3.9249218	Fumimycin is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a propenyl group at position 4, hydroxy groups at positions 5 and 6, methyl group at position 3 and a [(2E)-3-carboxyprop-2-enoyl]nitrilo group at position 3. Isolated from the fermentation broth of Aspergillus fumisynnematus F746, it exhibits antibacterial activity. It has a role as an antibacterial agent, an EC 3.5.1.88 (peptide deformylase) inhibitor and an Aspergillus metabolite. It is a member of 1-benzofurans, a gamma-lactone, a polyphenol, a monocarboxylic acid and a dicarboxylic acid monoamide.
135409471	-2.4439437 6.715875 -3.8657036 1.6676265 -2.1790552 -4.205699 -3.1108108 0.7402446 -0.13700955 -0.9075962 1.260215 -6.0884094 -0.81453925 6.122128 -1.0415642 1.1082305 0.7977332 0.86638415 -10.487526 3.7701643 -5.547504 -4.158259 -2.7494326 -3.2472396 -4.742791 1.9724587 -0.57209766 2.3877199 -0.14051804 -3.2420068 1.6894166 -1.6317939 3.1734307 7.352789 5.8924937 3.3873675 -1.5700927 0.6949574 -1.4854993 -1.925933 1.1412218 0.39545733 -4.646519 -2.9085715 -3.2144182 -0.28649426 1.8376818 2.2672522 0.61119914 2.925715 2.9834695 -1.5109968 0.4167521 3.1024737 0.5655328 -0.6886116 3.0272458 -0.04419765 -4.0419335 -2.6200066 -0.6695328 -0.31245878 4.007631 4.7069297 -3.2412524 -1.1608751 2.7646132 7.3960924 -2.3287065 -0.5787305 0.7599331 4.699347 -6.2918124 -4.8300724 -0.3639748 -1.0749365 -3.432873 5.2734385 6.088845 5.7400756 -1.6307263 -4.1099687 0.71624595 5.920717 0.07504745 -2.0277245 4.018208 1.2633677 6.015339 -3.066457 -2.1436205 -3.661099 -0.42667806 1.446521 -3.0785954 6.5038743 -0.5573182 -1.2033741 -2.4989157 0.7739948 1.2676746 -3.3245602 -6.5589485 -2.272377 7.622161 -2.5776558 1.4698905 3.1109877 -2.000783 3.7844338 -2.3521478 -4.602214 -3.5752065 -2.0330615 8.224972 -3.7341502 0.91687727 1.042646 3.8629208 5.140901 2.0746615 -0.297973 -9.198585 -1.872705 5.681093 -2.5242858 9.187375 2.8612335 -1.273284 5.9224834 4.2557716 -0.32498333 -7.9997206 2.9912434 11.082075 -0.8421864 1.5275706 -0.6970969 6.6614833 6.077617 -0.507066 -4.69203 0.70084953 6.8086953 5.3193603 -0.81829596 -2.4546127 5.098433 -4.8790054 -0.08086105 1.5023749 1.5076501 -13.129578 0.93021435 -0.6528477 -2.6868148 9.973094 1.8504367 1.270301 -6.919678 -0.9743374 -0.13835774 -7.939449 -2.2637432 2.626263 -4.721409 7.73746 3.9221091 -0.1294086 -2.9765637 -4.353438 -0.25584638 4.777957 -4.4325404 1.0979441 -1.5834082 3.8075502 4.946638 0.07361777 1.3238249 -0.48958784 -3.0727935 -1.6425363 -1.3315881 7.104602 -4.10947 -0.7315922 2.932118 4.74914 -1.168694 7.257958 3.7210698 -0.25359964 -3.0053778 -3.1373894 1.8159151 2.6686192 -1.4047396 -1.4786606 -1.7646993 3.4930768 -3.7759805 4.5767307 3.952451 2.4450412 2.3552046 2.0470657 -3.5966427 3.2629905 1.167124 4.387815 5.539216 2.6583836 4.502079 5.9601765 4.2702575 1.8429201 2.600686 -2.9202082 -1.0496144 2.0298326 -11.073589 -2.014193 -1.7485596 -8.208233 -4.218506 0.6843293 -4.4797077 -0.04100214 -1.3565813 -2.1456208 3.7928457 -0.97011745 -0.66296184 2.0140412 -0.48303792 2.1768906 1.2219416 2.794972 -1.5938671 2.3487432 -6.1335106 -3.2172737 -0.24060485 1.4681288 -2.7385883 1.2605962 -0.5570425 -0.088199295 1.4434272 6.872247 2.0397434 1.0180213 5.814818 -2.310083 2.3039231 3.5625963 -6.1173577 0.49806306 -1.173707 -1.8593197 -3.3281803 -5.7682805 3.2839894 -4.5347934 1.064872 2.3017642 0.80316323 3.8014488 0.7178172 1.968487 1.1559381 -2.4928887 0.9209014 6.236187 -0.8222797 3.213775 -0.34717703 -0.67609453 -2.4909806 -3.5975926 -2.6253972 -1.0248108 3.96581 5.157584 -4.188944 -3.2252684 2.0759673 3.4117575 -2.6270037 0.7056131 -4.1950483 7.731119 -4.8450847 -2.010194 -5.6106963 -1.0370266 -1.2225488 0.30401596 1.1628567	Sapropterin dihydrochloride is the dihydrochloride salt of sapropterin. It is used for the diagnosis and treatment of variant forms of phenylketonuria (hyperphenylalaninaemia) associated with tetrahydrobiopterin deficiency. Natural cofactor for phenylalanine hydroxylase, tyrosine hydroxylase, tryptophan hydroxylase, and nitric oxide synthetase. It has a role as a diagnostic agent and a coenzyme. It contains a sapropterin.
476859	-5.0750813 2.1529438 -0.036902443 -4.009536 -1.116053 -8.298595 -7.117526 -2.457656 -4.3069196 1.8868768 10.098269 -11.421218 2.5552437 13.9333515 6.407623 -0.56923884 2.405296 0.1753389 -12.208384 7.4323864 -4.9960604 -2.5247867 1.3239664 -7.601307 -1.8592135 0.33516133 -1.6357627 11.864183 -2.5876298 -1.68959 3.0761158 -3.711626 2.114828 4.5627785 1.3188018 4.310723 -0.15978712 2.1851654 0.5630811 -0.40163943 -0.75439 1.7732503 -1.8665218 -8.034158 0.79361665 -9.09762 7.302352 -5.4985414 2.167195 7.5081196 6.86866 -1.1110947 2.477078 4.6619225 0.40623042 0.8188608 -2.3928862 -3.2297163 -4.6736403 -2.822796 -6.1095 -3.9486127 -2.7332675 6.9974065 0.96484184 -3.0668688 2.2549713 0.09038361 0.6037921 2.8472097 0.2330276 2.0367808 -2.2089112 1.8378128 -2.1399117 -1.6892611 -7.1547475 9.841279 6.1365614 8.528945 -1.0075389 -2.7816784 -0.6193816 0.86499506 2.5335667 -1.9379946 -0.8070924 -3.9629447 12.842745 -3.550994 -2.7605264 -4.927664 1.0013273 -1.1908388 3.3816328 4.021875 1.2521801 3.0116413 -4.320293 -0.23147194 0.9152701 -5.7216377 -6.21799 -4.2452316 3.0400202 2.652077 0.2775341 -7.2400813 2.25021 3.4540496 -4.075146 -5.569277 -8.257692 -1.2733402 6.1751413 -2.3438015 4.24014 1.954623 1.652512 3.9218915 4.107033 1.069517 -3.8328247 1.584955 8.151531 -10.252111 6.856558 7.9136524 -3.4054627 1.0579563 6.82515 0.5410772 -9.433065 1.8421265 7.4603233 3.829738 -2.268936 -1.1681507 5.9273615 3.8721647 -5.959702 -1.5762568 -3.0303133 3.3483074 9.840586 -11.156714 -0.9443808 -0.22109562 -5.7633758 3.4150016 6.231185 -3.9150372 -14.590925 3.8677878 -2.6288807 3.2357738 5.010952 1.8556755 3.3827205 -7.1862407 -6.0505514 0.5604512 -1.8971566 -5.4055533 9.360631 -3.368108 10.229717 6.374611 -3.2741902 -2.3024368 0.87062645 4.4673524 3.9671235 -0.36589912 1.8950958 -4.2771716 6.592239 4.5296965 -9.399306 -4.55471 7.1864514 -0.29133946 -5.9081755 -1.7688767 7.0178447 -1.5884638 -7.0395875 4.9663963 0.89180285 4.8543067 3.669416 -0.9803239 1.359103 -4.00984 -3.2972271 -0.45929593 1.9532726 -1.7644389 1.4083526 -1.7198834 2.4766498 -5.091606 3.0779765 3.1177824 0.5455887 -0.7699647 -1.5544019 -0.02958262 5.484896 3.4251523 -1.7536613 3.9092386 0.99216586 -0.36728173 2.975435 2.2473228 -4.0613337 6.1033645 1.4166836 -2.528027 3.9615772 -8.843025 -6.003319 0.43053788 -9.523646 -0.54284316 7.2802286 -1.4760962 -2.2000945 -2.0483024 3.8025248 10.882818 -1.1314867 -5.8144403 0.6139058 1.5436865 -1.5150803 0.4090693 -0.4072795 -0.22587232 -0.78960466 -2.0366719 0.24170186 -1.5382472 1.5173879 -2.0787868 1.721396 -2.1600122 -4.196792 1.6220713 -0.5994757 5.869373 4.891768 0.94342834 -4.4729776 -1.410752 1.1289027 -4.1107383 0.5533564 -3.6864078 -1.476365 -4.782327 -5.338207 4.5610766 -4.981939 1.4000667 -1.9683659 1.580746 0.6060039 3.5447738 1.6324189 -5.469244 -0.4460727 6.7275214 11.549654 -5.0958447 4.9620833 6.2445636 2.8468065 -1.1357342 -9.797896 -5.8067074 -9.109133 9.024396 9.107528 -2.295799 5.156887 0.67480445 6.2634726 -1.2642748 3.088115 2.4688435 8.144815 -6.4093103 0.93691707 -4.7808385 -1.3027117 -1.6273165 0.8835703 6.4545565	(-)-(8R,8'S)-3,3',4-trimethoxy-4'-hydroxylignan is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 3,4-dimethoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols.
53355682	7.790125 5.433605 0.66443604 -4.384635 -4.959252 -8.840198 -8.331732 -0.5143754 6.426403 6.9570727 7.663381 -2.6808846 -2.9365475 8.620618 1.5938473 -0.069723524 12.775765 -1.5375901 -14.047482 5.3203144 -1.9566917 -12.8648815 -11.348135 -0.85369885 -10.39386 -1.6456459 -0.33532205 15.819883 0.72503585 -6.960216 4.9677715 0.01536996 -1.3623244 6.245304 14.288629 -3.9901056 -1.0430273 8.638263 -1.4865396 -4.474257 -8.028309 7.218066 10.923023 -3.7496932 -1.6462888 -6.0850477 0.8710409 0.2530221 -1.4168367 7.899867 9.091067 -7.457788 6.686722 -0.27362314 6.4974146 6.45556 -3.972887 7.021433 -3.7287896 -0.16497238 7.6865892 -7.729438 -2.6863735 16.985987 -4.968295 -1.2692671 5.4799433 2.920871 6.3928123 -4.528134 -6.371295 2.9615986 -9.502347 2.509186 2.6950037 -2.8720415 -9.63339 13.745238 2.8004327 5.805994 -9.250579 -1.64285 -0.33784524 9.495282 1.5816925 -8.936236 6.664387 -4.1691813 15.47717 -5.825951 3.0063393 -0.6172105 -4.0840235 2.5137005 -6.5946016 1.789785 3.0463564 1.7741041 -1.3383075 -4.9328156 4.721189 -8.602871 -9.831286 -1.1603091 8.458932 6.463234 -5.1203194 -11.552042 -5.077027 11.23109 -6.2988963 3.246218 4.6296926 -0.5582921 13.302558 -7.897028 -2.5405366 2.2964654 9.837703 7.869309 2.347122 3.0204196 -3.8656285 -1.9374804 8.643299 -18.511372 14.863164 7.003051 -4.1313424 10.438156 1.2529423 4.1983232 -13.134869 10.898269 15.535908 4.199553 5.3579288 3.843216 11.4150715 10.956443 -2.7383883 -0.5545572 -0.3330722 2.988213 4.7704067 -8.702729 -6.8635125 9.967626 -8.502827 -1.9065458 -2.3560557 2.6083546 -6.454753 2.7898602 4.5414467 0.23843788 8.517166 7.2740583 12.591202 -5.749458 -14.062079 0.083548546 -5.9652405 -6.4555693 -9.005608 -2.5675805 18.365673 8.370209 -12.585698 -1.674981 4.4299936 9.452807 1.652085 3.518762 -6.7499404 -3.0957093 2.8937178 10.473725 -3.6801753 0.6693595 -5.000284 4.466026 -10.905842 1.2217686 2.351801 0.6773474 -3.0304341 -0.5163851 2.5103562 1.9982806 8.228304 5.7413836 2.758799 -2.0399818 6.1604023 0.3883825 7.4886928 0.5045605 2.7995253 6.681831 1.0412607 2.7184684 2.5664344 11.862801 5.189793 2.7580492 6.3489437 1.7761916 1.9897306 7.9650817 1.1485363 -5.3193226 -6.0325003 -9.121992 -0.48282138 6.785259 1.4240866 -4.602755 0.8620037 2.969065 3.7100537 -5.111931 -4.9155507 2.4073107 -0.98777956 -7.2836304 -6.8727984 2.565673 2.1769464 6.501702 1.8076909 0.20652807 3.6230378 0.41996396 0.9916848 5.5482345 5.2391133 2.1275098 -7.673115 -7.9724865 -3.8605437 -0.3072025 -7.530863 2.6329799 -2.4981635 -3.3650427 0.42128974 2.5964377 -6.19899 -8.475881 3.580143 0.753174 -2.6116729 1.9032106 1.2847039 8.785106 2.7536466 -7.6291366 -0.70383525 2.3015966 -7.4056015 -0.08566564 -2.1116192 -0.97089607 -3.5359898 -5.0111537 -2.303198 -0.88549733 6.612738 -1.0289491 -1.3033583 -4.3120923 0.05304569 5.8789773 12.069933 1.362692 -2.495827 -3.479915 -4.7219105 -0.8120498 -9.040608 -4.6249876 -0.43268257 3.642011 0.23803967 -8.428924 -9.717855 -6.080426 9.501536 4.1201878 6.0864296 -3.2224448 18.181154 1.2957611 -2.015857 -17.83659 1.0048513 -4.2304673 2.227988 8.643179	Ajubractin E is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
70697834	6.054533 12.331783 3.3215234 -1.6299025 -3.002723 -23.920677 -6.2682815 -1.7009532 15.958912 13.286329 5.3407207 -9.345346 -12.464693 18.830614 5.756843 0.56776756 18.120361 -9.17389 -35.357418 17.672382 -10.999862 -24.336277 -21.773489 -4.3246303 -21.06199 5.5776334 1.3168362 21.38736 2.6025195 -11.239623 5.9152584 0.61273736 2.0440598 14.584988 31.437382 -3.3796284 -6.207708 15.243925 -3.9216652 -3.45905 -20.063091 6.913389 11.157379 0.98322463 -3.0072954 -4.21812 2.3668022 4.5483103 -3.1714737 27.133085 11.129876 -11.275538 16.318039 -3.742324 17.132145 8.639591 -5.6406136 17.630585 -6.3481636 -0.23507869 11.339225 -14.114205 -3.1378436 21.01232 -9.061836 -5.8878465 6.0106163 9.156084 3.6529455 -15.06912 -7.8719707 7.693344 -13.053779 5.2303753 8.3015375 -10.398972 -17.67651 22.580612 1.3083204 6.842347 -12.887606 -8.203657 -3.294439 10.273029 5.4531918 -10.052007 16.35322 -2.9567533 20.162933 -9.816352 4.8727813 -2.242163 -4.387784 3.3595958 -5.6716 0.6266024 5.654123 3.8320692 -2.6620908 -8.006457 10.743707 -10.520441 -21.725073 -0.024256151 18.915857 12.071993 -7.5198035 -7.985155 -5.999357 13.868507 -14.823832 8.616537 14.10096 -3.508494 26.12325 -17.090683 -5.5898395 4.4939013 17.690065 13.774645 12.085009 7.096662 -17.981934 -6.840325 14.795226 -33.74162 26.099297 11.472563 -18.189777 16.720318 0.61646163 6.296016 -22.111458 19.441172 31.196333 7.7094765 13.658502 1.3117356 20.787561 21.201315 -12.979827 1.6136755 5.8791547 7.5136414 20.112421 -9.026534 -15.271786 23.466318 -19.405104 3.3546858 5.949663 4.832317 -14.128515 4.0922847 4.8495374 5.1451674 25.545677 14.385852 25.764156 -8.643999 -26.6429 1.1137786 -15.952718 -4.707475 -7.629109 -4.013009 40.03182 10.950508 -16.366655 -3.0419285 8.216175 14.376796 8.802795 -2.9257846 -7.183323 -1.4479092 11.467598 19.562458 -4.521811 3.3070035 -15.830179 8.421957 -18.118732 1.1972327 7.576179 -3.9956472 4.5877023 -11.651305 5.5150914 -0.03182733 14.936125 11.264218 5.4616528 0.9609307 5.3604555 10.907083 7.1902976 0.9325482 5.5644603 7.1265235 6.8082924 3.2143807 11.375182 21.020676 12.847696 4.8830543 -0.11223491 -0.33604774 -0.40401435 14.521329 3.7618961 -6.0871906 -15.580945 -12.938927 -4.2785916 12.181597 1.455328 -4.83101 2.7081842 -6.174254 3.556403 -10.954309 -4.151872 9.641821 -2.6188183 -18.16331 -16.163576 2.3117797 6.6964307 9.899465 -0.064312816 -0.8184496 10.203364 4.0845795 -2.043398 5.211985 16.838 2.8429458 -16.6952 -14.749432 -9.702644 -5.856951 -7.212699 2.1965995 4.2689023 0.5583951 0.53304523 -1.1798697 -5.081631 -9.520295 7.2360706 3.9257421 -8.876563 8.525682 8.928119 17.857826 5.8237834 -21.754917 -7.28861 6.034395 -17.035538 -1.8614041 -1.4732884 -0.39702988 -4.2072196 -11.429488 7.22713 -1.298333 15.390118 -1.1987638 -1.7201103 -0.6929243 -4.185194 4.4186563 26.980972 13.773652 -2.341817 -9.667976 1.857093 0.4240625 -7.038852 -10.671161 2.2455099 2.2819796 7.603799 -18.7985 -21.65759 -8.319079 23.050554 8.061283 3.9429889 -9.671906 32.821045 -0.59946877 1.2193491 -25.877802 0.0214113 -8.067851 9.071605 9.872768	Yuccalan is a spirostanyl glycoside that is (3beta,5alpha,6alpha,25S)-spirostan-3,6,27-triol attached to a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue via a glycosidic linkage. Isolated from Yucca smalliana, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a spirostanyl glycoside, a disaccharide derivative, a 6alpha-hydroxy steroid, a 27-hydroxy steroid, an oxaspiro compound and an organic heterohexacyclic compound. It derives from a hydride of a (25S)-5alpha-spirostan.
91666403	3.2754695 8.980319 3.0917437 -8.320339 4.164246 -7.7483754 -1.7470406 8.33595 -3.95444 4.909488 7.5187416 -9.296447 0.446914 -3.7491672 -1.2136917 -4.98158 -0.6072853 4.8901095 -13.782728 2.8230774 -8.939296 -7.560099 -2.9158187 -15.521538 -4.967197 8.7243 2.0734992 9.423461 -7.4063406 -7.8399444 0.7504707 -5.592177 -1.6699072 8.308911 9.304398 7.525789 -4.3884554 17.982138 -3.3686652 6.8510294 -4.8379884 -8.159752 -2.0583744 -4.3113236 -12.861555 0.23472132 -1.2839277 3.8198476 -1.0577334 8.593429 9.8944025 3.8233445 7.1480455 6.3551917 7.463552 -8.764815 2.843838 -0.557905 -1.0786467 -6.1208735 -1.1141446 -12.112557 5.568772 14.731139 5.5512395 -0.03363569 1.0952404 -2.785242 4.209667 -0.13673031 -0.44751644 0.504298 -7.5339985 7.681724 -2.5714498 1.1325656 -3.5162039 7.101661 1.5484145 2.5467985 -8.760416 -4.1516647 -0.24960403 6.468315 2.2881136 -1.1821008 6.242183 5.418214 15.751143 -6.5217476 1.4477055 6.6313853 6.139894 -0.27075708 0.048251808 -0.30572343 4.4041257 -1.8774917 6.5174007 8.187177 8.266272 7.323993 -7.046807 -1.7587354 -8.767508 3.854379 1.7162156 1.9242533 4.188567 12.584112 -7.8222923 3.9285288 -9.673484 -1.136848 4.983399 -1.4477955 -3.2890697 3.7993944 5.9298716 10.465328 13.337531 4.575442 -12.902331 -0.6500355 4.828973 -16.409643 11.013493 12.662125 0.56957877 9.832594 13.434014 -6.076666 -6.807623 7.893961 11.046696 -3.129474 5.570765 3.3464446 18.711176 1.3033768 -7.2820354 0.3964121 -0.033289894 7.5595274 15.660567 -18.372293 -4.954126 16.1316 -11.621386 3.4721873 6.6679707 0.65272593 -9.237367 3.5536344 -7.0290656 5.2918787 10.602694 14.795652 18.338041 -2.9218063 -12.710636 0.93661666 -10.23045 -8.018363 10.503768 -0.99788576 11.301207 9.485045 -8.214559 7.8821807 5.7402687 11.289031 0.8917368 -0.9827541 -3.772435 -2.1435382 18.670147 8.130829 -12.490384 -14.984333 0.8924722 0.84379137 -6.6023397 2.3354957 9.545083 5.7244654 -0.03878565 0.3730579 5.8110714 8.720193 4.3845983 15.633863 -2.9419293 -0.7022198 -1.8101761 2.7555437 2.2271552 6.929236 3.2618504 0.81822133 -9.548568 -2.923082 6.2947025 7.4406867 2.7187576 -7.6334453 0.091491714 0.62764263 0.56077486 4.163466 -3.0519345 -1.442144 4.3939257 -9.216414 -0.90711564 1.1274763 -9.242922 0.29980487 11.925301 -3.9482899 -4.3558297 6.025497 -5.5408907 6.82855 -20.158627 0.008443989 -6.3539557 2.6284688 -6.1317344 7.113329 -0.4107804 4.0425467 -7.8028884 -5.879727 0.77534246 0.06593085 13.827682 0.5260815 -5.844893 0.58337104 1.3409601 -2.4934227 4.500702 -4.6747155 7.8668118 2.6905458 1.6757487 -4.412418 -3.3075302 8.215998 8.306847 0.10856292 0.4772272 1.7636406 0.31520322 -3.1625679 6.674813 -11.380476 -7.3779325 -4.218324 1.6075127 -7.8721027 -0.4002124 -5.257918 8.525879 -1.5337937 2.4402041 -5.930114 9.379271 -5.8107 -4.842501 -1.7993615 3.0406234 -0.656755 5.9000373 13.45463 -5.7078986 -9.448962 7.2631364 -2.945791 -3.616768 -2.5737708 -4.656572 -2.969246 11.793303 0.78501785 2.2519543 -0.47752067 8.327671 3.506979 10.527335 -0.13456541 8.158226 -1.5950292 4.634944 -10.526888 3.2908747 1.0135652 6.6154885 7.6090627	N-octadecanoyl-sn-glycero-3-phosphoethanolamine is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as octadecanoyl (stearoyl). It derives from an octadecanoic acid. It is a conjugate acid of a N-octadecanoyl-sn-glycero-3-phosphoethanolamine(1-).
53262296	-0.56105113 2.5118794 -0.21120092 -3.6547673 2.7912586 -2.3429067 -5.109374 1.5966263 -2.0712175 1.8194774 7.8336134 -5.8632126 0.64029133 2.803579 2.485123 -2.8845098 2.0830824 0.153585 -8.224144 5.0965776 -4.5108376 -3.6385615 -1.2168577 -6.78018 0.1754099 2.492831 0.06735733 6.0873356 -1.5372401 -5.163741 1.3046521 -5.759344 0.501668 6.5197444 2.46292 4.747905 1.010299 7.187799 -0.045955524 0.49295714 -3.69689 -3.3729918 -1.3619092 -5.167349 -1.2127048 -2.2423308 4.3865333 -4.1348414 0.51529187 5.204734 5.6229076 -1.7394373 6.0490766 3.983047 2.3283505 -0.96714073 -1.2943174 -2.1266954 -4.34471 -1.085724 -0.35971949 -1.675757 0.25844535 5.8415422 1.466135 -0.5704341 1.6493571 0.34311727 -0.8508217 3.9833908 0.068671495 -0.506375 -3.1854463 0.65483946 -1.9990113 -0.13398273 -2.5209022 3.8910372 7.022221 6.7038364 -0.5881596 -2.3008473 -0.93136233 3.0324137 0.5848454 -2.6179724 -0.78706765 0.25289503 7.713213 -0.73478407 -1.6608391 1.1075506 1.1264702 0.86698216 -0.079160616 2.1302295 0.5689047 0.98308 0.046956867 1.2019043 2.3199677 -2.1862645 -5.1665335 -0.41585028 -0.7374706 1.9980744 1.4166898 -3.7793522 0.050371453 4.8822045 -3.5254767 -2.936756 -5.219243 -0.8945846 4.401872 -0.17097174 1.9092408 2.4604654 -0.7109038 4.3229775 6.415894 -2.841209 -2.5920033 0.22122258 4.4232535 -7.3748546 7.5028477 2.217599 -0.4570267 3.9297638 6.3855743 -3.0285656 -7.370113 6.066241 5.110445 2.8484263 1.5747747 -0.33031327 5.916479 4.1558466 -2.932758 -1.869442 -1.9003316 0.22971293 4.095998 -7.182563 -1.1427124 4.36523 -5.631539 2.1861565 3.6800568 -0.960142 -7.880328 1.167171 -1.5327986 0.02327846 5.8829155 0.6271611 2.7673502 -3.8251758 -4.717225 -1.202322 -5.2646747 -2.3852131 7.140286 -3.6438727 6.597724 6.397773 -6.7419 0.2902591 0.7727669 2.8384538 3.9533215 -0.47157267 1.8613569 -2.5831392 4.86805 3.2998462 -5.4717693 -3.7499592 3.644545 1.731539 -2.562794 -1.9443023 3.2451386 -1.3159407 -5.581897 4.2258844 1.3409514 2.9123461 2.366463 2.681565 -2.4083686 2.3057504 -3.224544 -1.0009956 1.4306316 -1.4445779 1.3378597 0.8966241 0.058421653 -5.664987 2.692722 3.6890223 -1.6690706 -0.8458013 -0.61556095 0.6956043 1.3807428 2.5440557 -4.579857 3.4236097 4.2577357 -3.0934978 3.2488325 0.8652406 -3.3887167 0.47063708 -0.7443787 -0.39947516 3.4434102 -1.9544604 -4.91571 1.3656445 -6.6003804 -0.6977977 2.1145387 -3.3722782 0.90563834 -1.76358 2.3366776 5.358929 -0.78749096 -3.1844027 1.1269857 2.2667985 2.8274899 -0.4079354 -0.68612534 3.343695 2.6518064 -1.2791061 0.7648103 0.26704305 -1.0674691 -2.087406 4.044712 1.0444876 -4.785438 1.7747678 4.2485948 4.0973654 4.8050165 -0.16430423 -3.4991107 -2.7857158 3.9031181 -3.4994893 2.1042747 -4.9263844 2.536193 -2.1694467 -3.979108 -1.240022 -1.0837061 0.08844519 -0.1468756 1.0848078 5.3269105 2.538666 2.2643976 -5.0685563 3.8851695 6.443608 7.797807 -5.990408 1.0384891 3.1627457 -0.109021395 -2.042608 -6.916855 -3.960195 -5.499694 4.340123 6.3312635 -0.06522943 3.5532806 -0.9074126 3.791406 -1.6301473 4.035063 1.6595696 4.743632 -5.268565 3.476276 -5.7309046 1.5381384 3.070558 1.9187664 4.220685	Metoclopramide(2+) is an ammonium ion that is obtained by protonation of both the tertiary amino group and the anilino nitrogen of metoclopramide. It is a conjugate acid of a metoclopramide(1+).
44629461	4.154437 6.4010563 -2.903276 -4.99883 1.8629336 -18.326408 -14.315611 11.290583 -7.0734696 14.412328 27.99979 -20.192636 0.36009496 17.743708 14.479587 -18.379913 5.1419616 1.3941611 -22.560287 6.97639 -13.650013 -10.771067 -6.359038 -11.62844 -2.111069 -0.15103155 5.8479514 18.577377 -17.469807 -14.790042 -8.825609 -4.909338 -4.795767 12.702446 6.158637 11.781376 0.41478935 9.504183 -4.556344 -2.3280032 -1.6639546 -3.1707356 14.117406 -2.0518203 -10.188199 5.3585963 14.134027 -8.46575 -7.2665257 3.272244 11.920952 3.8202386 12.031797 12.4660425 -9.932773 6.4386663 -13.1622715 0.5329326 -5.7204876 -8.081816 10.510309 0.30141792 -6.9217286 1.7679098 -9.2127495 2.098873 5.0186152 3.3390806 1.0968215 -3.3208697 11.15641 -9.710079 -6.2389464 -2.8416886 -5.932746 -10.124682 -12.533632 19.466599 20.576204 21.30854 8.581481 -7.3646045 -5.942338 12.759817 -2.7237031 -0.77245396 -13.252485 0.8901962 16.996035 -1.8057302 2.1112857 -3.9534373 -5.625493 1.3878487 -0.6200978 8.373246 12.284053 -3.0849733 -13.658754 10.082454 -10.956631 -5.657117 -14.363667 7.9305406 -2.0445662 7.639844 -4.00737 -12.150371 7.785534 7.6828055 -23.938906 4.6769214 -7.86081 -16.321098 9.074162 1.8942735 0.83671016 3.1020844 -2.6489122 30.80226 17.988895 -3.987923 -5.229677 -7.5256405 15.912065 -18.015968 18.244692 3.1247096 3.950008 12.6215105 10.488096 -9.84802 -8.417318 4.8570256 10.336544 0.20992713 8.822195 -8.391997 12.629513 15.740804 -12.640497 2.155621 6.705169 1.8843939 22.6304 -11.393264 -17.501362 13.348932 -3.857765 -6.2543335 10.214007 -15.4536085 -8.036373 -3.9558666 2.8338666 -5.4428935 -0.48634684 2.5681653 10.743372 -3.4374058 -0.5317053 6.0918097 -12.101633 0.5802984 9.385835 -3.1131792 12.441355 7.758392 -12.262568 -4.0214195 11.071085 11.843705 6.8601823 1.2072356 -1.6314393 2.562098 15.432998 11.3981 -8.367436 -1.8155148 6.7629194 12.552966 -15.2118225 -6.889189 3.9289927 6.721423 -14.373704 10.490488 -0.8456441 1.6010658 19.48527 13.4359045 6.234807 1.5477364 -1.5786953 -4.7064567 14.335142 -0.8916224 1.7361648 -0.548411 1.4446199 -20.308075 9.913325 12.56817 2.1665008 6.8666 3.0134623 -7.6097994 14.059971 7.5233417 -10.513194 11.791977 1.5471377 0.3656907 11.673321 -5.5437207 2.4211078 -6.3521895 -6.5939436 -2.8866634 1.0222541 -6.8135924 -18.367971 -1.698807 -7.166422 -7.8403707 6.00733 0.6017083 10.835909 3.755346 3.135659 21.578375 4.5044975 -2.2714365 -0.16177133 -4.7478557 2.8026838 -3.3235066 -8.424501 -12.709217 -0.5636794 -10.445562 -10.261388 -0.45260972 -6.632896 7.1742954 16.021082 0.5693482 -10.136601 4.26334 4.2394447 15.518551 10.045516 -2.719275 -12.276895 -5.202724 6.1672773 -2.2627792 -2.838842 -16.014446 7.006824 -10.9538965 -5.20197 7.4796243 -8.013226 -2.153296 5.800919 8.960218 6.181052 7.209786 4.65167 -9.516809 2.2462206 27.42073 14.6147995 0.9385011 5.1675572 12.11291 7.272895 -8.035117 -20.611708 -3.3711967 -10.318679 10.373637 20.521399 -6.9937963 7.949738 0.7980536 20.161112 9.5059 19.650236 1.2045618 16.524578 -1.6829201 1.0643947 -8.381051 -2.2950633 5.8894873 14.609101 8.598091	Tetrasulfocyanine(3-) is an organosulfonate oxoanion which is the trianion obtained by the deprotonation of the sulfo groups of tetrasulfocyanine acid. It is a conjugate base of a tetrasulfocyanine acid.
72199465	1.197754 10.278844 3.6276999 -1.5276175 -0.18088135 -14.098183 -2.280731 2.3798835 6.987406 6.3185425 1.4918879 -5.1115336 -6.0878205 9.705017 3.2461524 -0.23526262 4.6843076 -3.413588 -17.619423 9.15336 -7.4568334 -13.541233 -10.125567 -4.5767164 -9.756245 5.5694866 1.296663 6.5182295 0.4642101 -4.960167 0.8300515 -2.2574368 2.4613326 6.417259 14.051138 1.1763165 -0.9987943 7.41795 -1.5159931 0.51212806 -11.028048 -0.041057408 0.23056829 -0.72152394 -2.6073189 1.1925783 2.9950285 1.8832006 -2.8737853 11.987201 9.183078 -4.5387783 8.802764 -0.2780526 11.998921 -0.57886523 -3.5843878 4.866114 -5.226303 -1.6609583 4.0769887 -7.361113 0.3970272 6.814688 -1.1149743 0.1510846 1.5547824 3.693426 -0.742931 -6.749257 0.06789844 5.049912 -6.9672556 1.9166286 1.0687397 -4.300028 -10.254013 8.449608 1.194258 1.6211419 -4.2312417 -6.5675025 -1.346191 0.10294771 0.76773036 -2.0433817 11.056566 0.9826002 8.735204 -2.591305 0.13298574 -0.70235634 1.1426103 -0.61383027 -2.6789377 0.5814574 7.8017955 3.2904508 0.23238203 -3.775291 8.39025 -0.092963755 -11.764819 -1.4348831 6.3942842 0.32110333 0.11326004 1.1255876 2.7029247 3.84922 -6.9088736 1.0233673 3.377427 -1.4896734 13.521406 -6.3915324 -1.2988583 1.039198 8.76364 4.899372 9.471024 0.56439763 -13.475339 -2.2349644 4.1280937 -13.463735 11.958894 7.6648593 -7.239198 7.843696 3.0129168 4.934649 -9.601394 8.137452 17.418728 5.0715547 9.3474 -3.0533702 13.051046 9.379624 -4.3119802 1.4590411 1.873543 2.8124444 14.290236 -6.1954603 -4.3106794 11.842576 -9.712571 3.7216594 8.398706 2.0722375 -12.544536 -0.4863 0.6022169 3.793763 16.059557 6.9915004 11.904718 -3.7062898 -11.739881 3.9292536 -6.9502316 -2.335028 2.392211 -3.8840668 18.28378 3.5619988 -10.015348 -0.78718984 6.4171247 8.49239 6.2551765 -2.2867804 -2.1013026 -0.34986144 7.528947 8.943447 1.2454671 0.7361699 -6.5604787 1.5376683 -8.063966 -1.5209662 0.8544859 -6.4552326 4.2637544 -4.71261 2.3457284 -0.6367786 4.680894 7.440972 1.7313085 4.0291066 -1.7586899 5.5662622 2.4241598 -0.17837049 -1.2558869 1.4003949 -0.73168325 -3.786848 6.798588 9.9290695 3.882366 1.5081834 -0.35324526 1.8805505 4.3540816 9.385276 2.9115438 0.6068196 -4.2915015 -2.494391 -4.5914483 3.217073 -2.3423145 2.8100903 6.472884 -5.4172096 -1.4677111 -5.8666053 -1.4843179 7.7926307 -2.6836452 -10.607992 -5.1149745 0.45576155 2.2268486 -1.283218 1.100569 2.2492735 3.0239336 2.876029 -1.3638775 -1.3328246 8.400616 -1.3414189 -4.613804 -2.6057813 -3.9929113 -3.1267922 -3.044636 -0.64539766 8.811164 0.27960086 -1.3698487 -1.371683 0.3138655 -3.1932504 3.1562302 2.6013408 -3.3627582 5.5839853 5.1522055 5.191356 0.8889332 -12.297199 -4.0025144 3.949659 -5.354245 -1.7448525 0.6323303 -1.4595714 0.024746135 -2.5736353 3.9918005 0.17639709 5.0467415 -0.45700294 0.5537606 2.1367998 0.27183348 -0.78408813 11.697347 8.255798 1.1357795 -7.1943526 3.6773396 3.5678496 1.7078354 -6.0208254 -2.5236158 -0.7906271 8.003351 -10.038154 -4.254138 -4.2677364 6.546887 3.9530072 1.3707905 -4.2412558 12.995048 -1.8009956 1.5670267 -10.7414255 -0.26425907 -2.2578173 6.796617 5.143453	Validoxylamine A 7'-phosphate(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of validoxylamine A 7'-phosphate; major species at pH 7.3. It is a conjugate base of a validoxylamine A 7'-phosphate.
6927055	2.3036292 6.679919 -1.2410429 -1.8714528 0.18705456 -4.6345696 -9.005936 0.69849616 -4.8162394 2.7800221 5.1115437 -2.5036223 -0.19463393 6.8922014 3.5976038 0.660296 3.9541698 1.6938332 -3.591541 4.3854938 -3.6871011 1.0655501 -3.1717882 -5.412725 0.034535058 -0.96860373 -2.427122 7.7473717 -1.1049491 -1.9912715 0.8669794 -1.2998117 2.1299725 2.108667 1.0862229 0.4942862 3.218646 2.5951166 -2.218016 -2.529289 -4.5401063 1.6343116 5.423727 -1.948102 0.2343832 -5.01965 6.326848 -4.796066 -0.77842855 1.5605279 5.987054 -2.0781372 3.4091492 0.29819688 -2.7129333 0.39187497 -3.2408488 -1.8334161 -4.8517575 0.8177372 0.10525322 -0.47018945 -2.9949946 5.088113 1.0669615 0.9749639 -2.5831487 -0.60220945 -1.0161533 1.2916123 -1.8713527 2.7606206 -0.9406486 0.25222597 0.9915381 -2.5698142 -4.2055454 8.074956 5.421187 4.693106 2.1148412 -1.6526085 1.2071841 1.8589914 -3.2019243 -4.790569 1.9370947 -6.1625133 9.575191 -1.854763 0.6188046 -6.7479367 -1.7122157 0.7051143 -1.9166547 2.2592697 -2.5439656 0.32068732 -5.1992855 -0.9065819 -1.4184715 -5.6134276 -5.532423 -2.1490998 4.9473886 3.253012 -1.1509495 -5.545322 1.6069518 1.5836254 -1.9780828 -3.5408218 -1.7898955 -1.9890578 8.398742 -5.633395 1.3927526 1.1672097 2.2513344 4.556128 0.6421277 0.8719695 -3.577644 0.100235835 9.21562 -8.731897 4.586825 3.8357143 0.79702854 1.4761919 2.2972357 0.70078415 -7.154186 1.7959476 5.1302752 4.161225 -0.25764617 -4.106057 -1.4549044 4.4185987 -2.162615 1.226951 1.7266862 3.1020613 6.9009013 -3.9216335 -1.2643832 1.9682951 -5.848053 2.4340527 5.9813395 -5.275496 -8.5952835 1.1870525 -1.0560806 -0.39336756 1.7399538 -1.159747 1.4664679 -6.5668116 -1.1306353 -0.4813081 -4.294319 -2.8771002 1.7882857 -0.881167 8.349791 3.6777098 -2.4873044 -4.0078006 -1.8413519 -0.79048777 4.7897263 -1.0565286 1.7494885 -3.084279 1.1816034 1.2410655 -6.7615047 0.62716043 4.292342 2.0408432 -6.2326593 -2.2751448 3.651115 0.48086184 -4.966808 1.1122277 -2.2527304 0.6841864 6.08704 -2.1581216 -0.0033723526 -1.4988989 -5.1842465 -2.5359845 4.069045 -0.87993324 0.16600558 1.3727711 3.963947 -7.4881973 2.3542736 3.5896053 3.065298 1.5620556 0.67547214 -1.2586994 3.531418 4.3773885 -1.7505836 4.301635 0.52005726 -0.8005217 3.734802 1.2685724 -0.4169657 -0.5747067 -2.618093 -3.1375167 5.5678825 -8.905897 -4.0784984 -4.4071875 -4.7342777 -2.1586344 4.5779095 -2.7090788 1.6875349 -1.6776507 2.6577117 6.2082043 4.8537636 0.20763457 -0.68098277 0.8439589 -4.187676 2.0151565 -1.2581304 -1.6136452 -0.4071142 -6.7021294 -4.7398896 1.5032282 -3.3681269 -2.9099958 3.3280394 0.9227525 -5.491991 0.81433165 1.3782076 7.087485 4.923164 -1.6879998 -2.431988 0.71666425 4.3775525 -5.82162 0.015757687 -5.080333 -3.711704 -0.3747471 -5.4887695 1.110936 -7.536987 -3.371857 -3.8668575 0.27182716 1.7294581 5.8849154 1.9885433 -4.021904 0.5965431 8.254422 9.903437 -5.604229 2.6040905 4.711121 -3.268622 -1.5065143 -9.128131 -7.484402 -6.4377294 6.539991 2.822407 -4.340283 3.0869853 -2.4294152 4.610778 0.0785665 1.0005791 1.7826853 8.016521 -1.3083558 2.7056215 -5.098076 1.2474664 -2.2341747 -0.67358184 4.1125946	(R)-nefopam(1+) is an organic cation resulting from the protonation of the tertiary amino group of (R)-nefopam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-nefopam. It is an enantiomer of a (S)-nefopam(1+).
13059873	2.0792468 2.531054 -5.4106293 0.5569273 -0.0514943 0.25311893 0.8367183 -0.8537181 -4.429167 3.0732892 -0.45687914 -0.5773004 -0.46884403 2.44486 0.6841151 -0.18608347 0.77935255 0.4672519 -1.1437984 3.6400154 -0.6501997 -1.6252884 -1.1930006 0.731747 -1.7613817 2.5550854 -1.5155718 -1.0325925 2.7832754 -4.215513 2.3861592 2.8605678 -1.973923 5.506445 4.394683 -1.7369468 -4.005385 1.5525799 -2.6565256 -1.8309398 -1.5955018 1.22894 2.4797761 1.8720555 -0.8307423 2.1690803 1.5522423 -3.0229912 0.725597 -1.5059638 -0.65519685 -1.6922574 2.5757113 -1.077134 -0.35468775 2.6873915 2.1102946 0.7480387 -1.9038935 -2.0321946 0.043715328 -0.92822766 2.0532606 6.699978 -3.6457958 -0.2918505 -0.14298609 1.0354924 -2.3818405 -3.8321028 -1.4490653 3.1751344 -5.1665134 -3.1861804 0.18193778 -3.495283 -3.1448557 1.0664036 4.212608 1.3122122 -0.2802132 -1.1543626 -0.93545854 4.212428 2.72237 1.3863662 3.4333346 0.72209686 4.650262 -2.0231147 -1.6315224 0.10748999 -3.8253424 1.3028145 -3.9186788 3.2127423 -1.789661 -1.6206084 2.6251006 -0.31237146 3.038537 -7.6090918 -1.35855 -0.72805595 3.1724415 0.8872532 -1.8229765 -1.8986257 -2.9433 3.3428926 -3.6671062 -0.08087149 -3.940667 -2.8495808 1.9746386 -1.5724087 2.2504041 2.4131606 -2.8668723 2.7937403 2.8598495 -1.7579774 -0.552089 1.9381442 4.330264 -6.6389694 5.8901434 1.9371703 0.0070627704 4.410672 2.9878314 -0.7752028 -6.4371696 3.8579125 4.369163 -1.5716879 2.6148658 -1.6123805 0.22385876 0.561933 -3.5646513 1.1814508 0.7606751 -0.457667 2.082591 1.0784006 -1.0272053 4.1425524 -4.24434 1.248921 0.26194918 -1.4853371 0.441328 1.3871194 -2.0329044 -5.0354075 2.2601383 -0.5106276 2.0832903 -5.2911396 -0.29472587 -0.79193753 -7.9760017 1.5392957 -1.740492 -1.6807458 4.8233438 4.1979795 1.3854561 -0.37572375 -0.5041857 2.0326514 3.0780854 2.6932752 1.2954904 -2.0622752 2.1338265 4.2344713 -4.3459544 0.7188009 0.47653678 0.7201392 -1.7877254 -0.664235 2.0105877 -1.6830125 0.16197667 2.0206769 -0.8492554 -1.4524143 6.208169 1.2136471 2.8290954 -0.11290714 0.34366006 -1.541112 1.4480956 1.5744555 -1.0033104 1.0676852 4.301532 -2.6863499 1.8640782 -0.65088165 2.521747 0.21280192 0.90687484 0.2881437 -2.3266883 0.91523325 2.5720823 1.2446295 3.418964 1.0399574 3.8317943 3.8873727 0.17010042 0.12323117 -2.9511855 -0.41916835 2.221416 -2.2491763 0.80293596 -2.1991913 -1.5122153 -2.8857956 -0.6452282 -0.8574952 -2.6766467 -0.27326596 1.7379309 -0.60177547 -0.28667432 -0.47671735 0.8448469 3.4997096 -3.0893693 -0.12623516 -0.78230906 -0.93345094 1.5384446 -2.3335264 -0.7664354 0.35128388 -3.4841478 0.29016057 0.7024739 1.1592366 -0.6539304 0.79433906 2.6911397 1.5846962 -1.2280653 3.6105 0.026441008 2.3033628 4.077727 -0.8584478 1.0631493 -3.0261502 -1.2398065 0.063507736 -2.9732964 -0.05168608 -0.38696814 -1.5147061 1.6555005 1.0711797 4.004524 3.7541404 -3.487612 0.99000126 0.4656912 1.4190626 1.6883373 -4.2292175 -1.2781053 0.8044638 -1.9676352 -3.335257 -2.4160433 -1.6076465 -0.20550711 2.2525985 -0.663967 -1.5614251 2.4449997 0.77118623 -0.18365687 0.70057225 1.2119031 -4.800535 2.3323543 0.5426377 -1.294689 -6.0494065 0.59509647 2.2830448 3.41848 -0.96314394	Thiocyclam hydrochloride is a hydrochloride salt resulting from the formal reaction of equimolar amounts of thiocyclam and hydrogen chloride. A nicotinic acetylcholine receptor agonist used as a broad-spectrum insecticide. Not approved for use within the European Union. It has a role as an agrochemical, an insecticide and a nicotinic acetylcholine receptor agonist. It contains a thiocyclam(1+).
25201116	-2.5891116 4.3654137 -3.1784282 -5.672414 -1.6788049 -7.980903 -3.7249146 3.2507951 -0.7810498 0.22687405 8.372605 -11.879347 0.86941546 11.327407 5.8405023 0.13252088 4.519141 1.9102676 -14.433832 3.6091044 -4.6966853 -10.144591 1.101264 -7.893038 0.9319304 0.34725174 0.6754876 10.809238 -4.1670685 -4.6318016 -0.5900055 -1.9784982 1.8752396 6.0527396 3.218371 7.053453 -1.8978184 3.4134762 -0.89753455 -0.8895307 -1.0885162 -2.8536015 -1.7101284 -9.309319 -0.30940312 -1.6177572 7.5763707 -2.7236948 2.6258452 10.073639 7.284622 1.2681441 3.4455376 5.8380737 -1.2132874 2.6629064 -5.3390985 -3.0649269 -1.2620536 -3.0604703 -5.178826 -5.4625487 -0.22740069 4.2061253 -1.4697189 -1.5551488 4.0189424 3.888903 -4.1145234 7.286426 5.8263364 0.78981286 -2.0980082 0.7677426 -4.152234 -5.635163 -7.401429 12.291626 10.892551 11.187376 -2.178443 -4.357077 0.025253665 2.0288384 1.530986 -2.8935404 1.3860774 -3.1440954 13.68891 -4.2443547 -1.5817932 -5.6802254 -1.1112251 -0.44071224 1.5623515 4.8644857 1.5752064 1.4454826 -5.4027896 2.6519358 2.0621965 -7.627022 -11.0075245 -4.24288 6.161303 0.11123272 -3.3349392 -0.11698975 1.0714837 -1.3056067 -6.262845 -4.9694505 -4.0342617 -0.09400221 7.082773 -3.8614578 -0.6022757 -1.8712071 3.803041 9.749301 6.7766185 1.447197 -8.539106 -2.0322669 7.7318025 -7.2452035 7.561941 7.840352 -5.954625 2.0671012 6.3958073 -0.28894994 -10.2998295 -1.9621525 12.647307 4.5551 -1.8377335 -2.4367378 8.678196 7.711912 -7.172972 -2.2565002 -4.7041087 6.4702806 10.329464 -9.997015 -4.233582 0.70558846 -8.2618065 1.6540304 9.011684 -3.7517014 -19.666908 5.7618537 -2.3347664 2.126162 8.898037 3.957836 -1.4553427 -7.4979057 -2.9569213 2.6181164 -2.331697 -5.0808034 8.103995 -3.9717407 12.11725 4.720625 -1.175859 -4.9102845 -2.1510012 4.216797 5.047261 -3.9253194 -1.2790042 -2.0918381 7.1984468 2.7638144 -5.550587 0.7247508 3.9893336 -3.2233655 -10.736974 -3.5712485 4.3649073 -1.8219657 -6.8391237 6.3621545 1.3848886 3.9940736 3.4616206 5.471932 0.9404287 -1.0262334 -7.8621936 -0.93303335 5.281948 -2.17593 -0.7525203 -1.399609 1.2412214 -8.441691 4.1614904 3.9924326 0.026735872 -1.3021743 -1.4584136 -4.279428 5.766005 0.6296859 1.0663898 8.54857 0.083831005 -0.59352493 2.6573715 -0.09313175 -1.4646316 5.0165615 1.7491717 -4.0386558 0.8187173 -6.377889 -3.4291613 1.0405282 -10.483856 -2.008628 5.14909 -2.7636552 0.33080274 -4.21033 5.491772 9.165511 2.5868309 -4.105027 -1.2473772 -1.9857366 -0.14191625 0.4765619 1.3328681 -4.8798156 -1.8165164 -6.6445074 -5.281243 -0.92448187 5.405891 -2.638084 1.5284992 -1.7167543 -2.6895823 1.2948216 4.6339717 6.806447 2.930419 2.8512273 -2.881162 -3.1594746 4.7896514 -6.513469 1.2031022 -3.9904132 2.0021052 -8.7346 -6.029532 3.2039852 -4.3914485 2.8227103 5.019243 0.73900807 3.0697925 2.610691 3.5864918 -3.1968348 -1.738324 11.627102 11.514898 1.3353132 4.74163 3.3215094 3.4136193 -3.523467 -12.232269 -6.6800256 -5.4458885 6.78559 10.944977 -6.152657 0.6884234 0.3820902 10.244743 3.0136383 1.0381247 1.9604151 8.871104 -4.2331057 0.91261435 -9.454977 4.9691334 -1.81019 3.5662355 6.172054	(1'S,5'R)-5'-hydroxyaverantin is a hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1,5-dihydroxyhexyl substituent at position 2 (the 1'S,5'R-diastereomer). It has a role as a fungal metabolite. It is a polyketide, a polyphenol and a tetrahydroxyanthraquinone.
165114	-0.9231902 7.0387754 -0.03923306 -0.35274458 3.9269383 -10.421291 -5.4584074 4.712363 4.9904985 5.0069036 3.9349973 -10.093444 -3.0842514 9.944517 4.799771 -1.7805542 2.2129633 -2.9817207 -16.818764 4.76493 -7.5113997 -4.2148404 -9.797775 -3.6171095 -5.8770947 1.9512995 -3.4775436 4.715516 0.54664963 -6.952034 1.8638743 2.173191 2.9627607 4.4446764 9.498342 -1.0279367 -0.9041815 6.027367 4.9370627 -3.1127036 -5.1517806 -0.50860643 -3.0477843 -0.23830873 -6.015575 -1.2677922 2.0010562 1.2100934 0.21937506 6.4006634 5.668182 -1.9179817 5.055925 4.0145707 6.2739654 -0.85383534 -0.90367055 -1.4774114 -3.5015452 -4.8553495 0.017440133 -3.3500762 3.1529288 1.8945068 -5.022657 0.14871497 0.561871 2.2774308 -0.87829787 1.5272448 0.4162068 0.3386299 -6.780911 0.59759897 -1.845197 0.22712007 -6.8597865 5.9189844 3.288772 3.598625 -1.4167098 -3.3192503 1.1181734 6.756405 -0.030868463 0.7685498 6.0450807 1.3703252 4.3008537 -5.6328645 -2.0959272 -3.309416 0.85900533 -1.3373967 -2.517449 -1.6240418 4.14504 -0.28271732 -0.64666456 -0.8282699 1.5647919 0.01869978 -6.410736 2.048041 4.7091103 -0.25618243 4.6220417 0.6947056 1.8949405 6.0698957 -5.867529 2.0980537 -2.1397307 -4.1241403 7.083905 -2.424212 0.45696577 1.3212492 9.859689 6.083308 8.098635 -1.8123609 -11.507642 -1.6017787 6.4401755 -7.802436 14.08479 3.7075572 -2.796806 6.698192 2.4815223 0.29507405 -6.4654 8.14744 12.975797 1.8020884 2.558581 -2.856602 9.152107 8.254943 -0.33619416 -1.8765334 5.890477 6.603148 11.41602 -3.3049092 -4.625967 10.395861 -11.645115 -0.066214405 7.3466496 -1.2889842 -11.478109 0.87574095 -3.0169234 0.89591265 8.63744 5.9876623 8.686314 -4.4967384 -2.7953866 -0.102380045 -9.005957 -3.3185863 3.2663445 -6.315733 15.540185 4.8879914 -1.4197729 -1.7051771 1.792437 -0.8979858 7.4202147 -4.804158 4.0534945 -1.1669612 4.2972035 -0.76989853 2.1633031 1.675262 -1.6310275 0.66317403 0.06428994 -5.4366913 7.905979 -1.9535693 -3.1954994 -2.5046914 1.0256915 -3.351964 11.793391 0.6890121 -0.68713284 -1.0161744 -3.4180903 1.962135 -3.9063735 -3.184662 1.4618926 -2.0245934 2.1749535 -3.5450988 4.6522884 6.2693667 1.2674081 1.0785315 0.10153292 -6.061556 5.138327 4.8920703 0.6792202 5.1213903 0.47662485 6.557921 0.5914753 8.146502 2.3062663 5.4470234 0.30782536 -3.5745976 0.02037415 -12.616123 -3.5852518 1.5779557 -6.1870875 -6.139868 -0.84675837 -5.6233816 3.1485395 -3.1579704 -1.384079 5.643431 0.42617527 -1.102229 -0.19428842 2.4424791 6.339426 0.10870916 -0.7367236 -2.546825 0.635085 -6.200279 -3.8480313 -0.4980179 2.4353201 0.3722781 2.8282747 -4.4519887 -2.1719327 -2.6331112 3.4917405 4.9979095 3.1920476 1.8482833 0.80278873 6.5505724 0.12510367 -11.251789 -3.8927832 -3.0955067 -3.6225595 -2.628644 -0.87718296 3.2295928 -0.2594363 -1.8245671 2.0639071 2.878697 1.2708789 2.1635413 -0.09729261 2.961045 4.3235865 1.5771935 10.586377 0.2092338 3.4315712 -1.454654 0.79679006 0.86908853 0.0612873 -4.3488383 -0.8650611 0.09206182 5.021918 -6.0827694 -1.5208732 -4.413078 3.0480793 -2.9321978 4.872164 -0.3479314 6.8814936 -3.4828568 1.360146 -5.632932 -0.20722228 1.9234227 -0.7898024 0.31406587	5'-deoxy-5'-(methylsulfinyl)adenosine is a member of the class of adenosines obtained by replacement of the 5'-hydroxy group of adenosine by a methylsulfinyl group. It has a role as a Camellia sinensis metabolite and a human urinary metabolite. It is a member of adenosines and a sulfoxide.
91972276	1.1799856 3.3949134 0.7018521 -4.231322 -4.7649064 -7.0489874 -4.7745147 -0.6780504 -5.107048 2.9673069 5.74459 -10.32408 0.7406597 4.842509 -2.0423646 -0.649387 -1.49636 -2.600912 -9.487173 3.8554227 -9.134836 -5.740036 -3.1417954 -6.3131595 -5.7248983 3.3977122 1.7989641 9.597132 -1.9851233 -5.415223 2.2502892 -7.1759315 -5.0517125 5.6157503 7.7226186 1.3424844 -4.458917 4.152421 -3.7694263 4.3560066 -3.1495595 -3.0486414 -1.1098392 -2.2425275 -4.2123566 -3.4170835 0.35408723 1.1949807 0.12143017 7.480879 6.436653 0.061363816 2.3795784 4.0472026 2.9837427 -0.061145365 3.948324 2.1174474 -3.5898266 -3.3593285 -1.4345596 -7.651538 2.1031377 10.606403 0.22177953 -1.1092203 6.4843597 2.1371608 1.6612606 -3.0947835 -1.6391085 5.2396917 -6.400358 -1.7931607 -1.3016131 -1.366057 -4.665811 4.8982725 1.1063039 4.4363313 -4.640158 0.056044728 -1.3448002 5.8500295 3.8000658 -5.5200515 2.389575 0.69960654 11.109457 -1.5826355 0.36407465 0.14337163 -0.2631629 -0.16050874 -1.8699628 8.100968 -0.9843833 3.6018705 -1.8707945 -0.3144657 3.4966004 -1.1293509 -4.8503385 -3.3629625 -0.18917948 -0.17844692 -3.298032 0.16987461 -2.778869 6.023511 -3.2438307 -6.7588983 -7.181815 -0.28775603 3.8379822 -0.502461 0.02213978 4.620939 5.5022435 3.7689192 4.840604 2.0623446 -4.9428725 1.1670132 3.3395476 -8.810129 8.744112 8.8994665 -1.2222776 1.3659655 9.380744 -0.55174 -7.553367 4.9928074 4.835437 -1.1202946 1.2996126 2.45284 9.491237 -0.17739156 -4.7746453 -1.2098362 -2.7990565 3.659752 6.4727926 -8.337238 -0.27906066 2.876711 -1.3206563 0.5916554 -3.8629398 -0.043539938 -10.305117 2.337798 2.9746697 -2.3334148 4.742868 4.7996645 6.464448 -1.9500344 -7.925508 1.4761499 -2.88723 -7.6238737 0.5046255 -1.998253 7.3132844 4.9721556 -4.749112 1.8525876 -1.3827589 9.583489 -0.44521278 1.9944228 -4.0037017 -2.800321 7.5675526 10.056787 -6.341483 -10.775059 2.468607 1.9884636 -4.001377 3.0588944 5.508876 -1.0239681 -1.8695598 1.9883846 5.0976443 7.17711 2.3880396 7.322758 0.9067293 -3.71353 1.4920138 0.4199053 2.9949076 3.244647 1.4868008 0.46858478 0.21947326 1.6641856 3.7197378 4.7403474 1.8887929 -1.4184369 1.1979477 -0.15473652 2.0973344 1.8708639 2.344729 -4.419876 -0.13343774 -0.6733172 0.023130745 3.4151394 -3.4023051 -2.1929607 2.0067494 -1.8075855 -0.20021927 -1.8005252 -3.053477 3.517997 -10.402736 -0.61122185 -3.5908048 2.4679255 -5.6097884 5.2063756 3.1081607 2.5258076 -2.0095615 -2.4748478 6.594604 -0.93027973 5.137573 -0.95397913 -3.1860461 -2.2680562 -2.4176536 1.7176787 3.1347437 -1.6685197 4.256004 0.1317756 -1.8687477 -1.7209126 -4.3550014 -0.7891845 4.390557 2.3535855 -1.3700275 3.471028 -0.67107 -0.6597948 2.2561734 -2.0432715 -2.1619427 2.5031335 1.8732289 -1.7821214 -1.390156 -1.030752 0.9562627 3.425963 1.6666932 -1.0426404 6.225112 -1.8344382 0.9225624 -5.513777 -2.709278 -0.16272369 7.3183627 0.6932625 2.0291653 -1.6944472 1.6678722 -2.6427507 -5.4772615 0.22259209 -3.2165349 4.473178 9.005406 -0.21669097 -1.9639599 -0.74784815 4.7947793 1.0721942 6.521675 0.6521981 8.137472 -8.615338 -3.3058271 -9.120083 -3.03267 -0.9787407 0.7462887 4.418963	Methoxymycolate type-1 (VII) is the conjugate base of methoxymycolic acid type-1 (VII). A class of mycolic acids characterized by the presence of a proximal trans-cyclopropyl group and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
25200892	-0.07581572 5.198967 -4.0574284 -3.7384405 -1.7021532 -8.803605 -5.5135436 2.4428198 -1.7797277 3.5886576 7.5406685 -7.2859 2.3420951 11.128735 5.560128 -1.6875706 6.150629 -0.113349125 -11.92524 1.809867 -2.5436928 -7.3050227 -1.7917442 -7.4159055 -0.40420073 -1.2836119 1.4998101 11.505771 -2.755368 -2.2101462 -0.9747217 -1.479146 4.7896237 3.1229143 2.6860404 3.9314806 1.8898208 1.9442219 -0.118518874 -2.8934512 0.19761029 1.2241354 1.0564082 -7.854771 0.559352 -2.9752262 7.679495 -4.629706 0.8120645 5.676411 6.71986 -1.1341891 5.0917706 6.0894227 -0.04092878 2.354244 -7.428837 -5.266218 -3.8291898 -1.7507893 -0.3178155 -1.9832414 -3.362934 3.1132362 -2.0522666 -0.1922572 2.9438226 3.0810802 -0.41479513 3.6834621 4.1399255 0.47750622 -2.468033 0.24152957 -0.8068721 -4.3131027 -7.977154 8.954192 9.204057 4.504786 0.5009608 -4.80559 -0.79794055 -0.20943096 0.8500148 -2.2900593 -0.70065475 -4.447297 8.403508 -3.3615265 -1.2276185 -5.0912924 0.7268778 -0.33296093 -0.14436667 2.6313715 2.5754654 0.7537662 -4.586783 -0.913428 0.9894743 -9.327357 -9.716583 -3.2606325 5.352746 2.7188795 -1.0471598 -3.3651216 3.055257 -1.2186631 -3.849294 -1.9902707 -4.2446713 -2.7386034 7.2109756 -6.0793476 1.2285069 -1.8233836 3.8685691 9.209244 5.0679145 0.2697354 -2.0877757 -1.9898856 8.443325 -9.35394 6.301853 6.0820456 -3.3266227 4.4350395 3.7644465 1.1636331 -10.351802 1.5317829 12.3375 5.4115343 -1.0106052 -2.011212 6.908816 9.950277 -4.362631 -2.0261164 -2.4279163 6.9016514 9.0291395 -10.146041 -2.3062525 0.95369357 -9.089102 1.7625594 6.178471 -3.3599484 -16.848354 3.946194 -1.315687 -0.45500812 6.7859097 2.7491505 1.1245238 -8.825453 -5.3712 2.0407586 -1.1752614 -5.300937 6.296173 -2.745881 9.666598 6.172225 -4.7078185 -5.5925355 -1.0718737 3.919567 6.2155666 -1.2278922 -0.9422443 -2.679169 5.2345104 3.2791777 -3.2274659 3.439023 4.5508204 -1.9414674 -11.020354 -4.6277423 3.6740394 -2.093922 -6.3030148 1.9885938 0.17649199 1.0722095 3.5560176 1.7435722 2.1382377 0.55501485 -6.0671787 -0.20791447 6.7942863 -3.1658413 -0.981793 0.51081717 2.2948933 -9.561094 2.9245315 5.19814 0.2387563 0.4225716 0.16142473 -4.186622 6.0358095 1.6666057 -2.594808 6.641842 0.818926 -4.13835 4.3916764 1.2638375 1.536295 1.9691888 0.5434221 -2.83316 2.8322182 -6.914273 -6.3092294 0.57677495 -7.1298313 -0.6094769 5.2193155 -2.7599745 1.7490708 -3.7808268 4.600242 7.3790107 3.727969 -2.4108326 -2.51337 -0.98050344 -3.4587305 -1.0365828 0.3907365 -5.380868 0.092176214 -5.545674 -6.089393 -1.0611612 0.6308275 -1.4301465 2.8476434 1.0077628 -2.129738 1.5618223 2.2246954 7.070809 1.865169 1.5346957 -3.4772322 -1.7034132 4.6043153 -6.7271767 -0.023856908 -5.1267724 -1.4822767 -7.202282 -5.6738663 3.271325 -8.756709 2.3195846 0.6965263 2.5024714 1.8811876 4.170747 2.861823 -2.688239 1.9293544 11.441158 7.7221494 -1.3804241 4.576538 6.1493797 2.0846508 -0.29369766 -13.354923 -4.0678363 -6.930557 6.395498 6.107631 -6.9575806 1.6070609 -0.441381 10.392864 2.92795 2.178596 1.6649203 8.482701 -0.586528 1.2098024 -6.7130294 3.8736897 -1.8345944 2.517013 4.9918995	Sophoraflavanone B(1-) is conjugate base of sophoraflavanone B arising from deprotonation of the 7-hydroxy group. It is a conjugate base of a sophoraflavanone B.
181811	-0.086095974 4.1855235 2.2921934 0.38760522 -1.7403141 -11.1136875 -1.749439 -1.7962762 6.5385904 4.9849806 0.1340009 -3.3323178 -4.385473 4.978974 3.3495622 -0.9827536 5.703128 -3.7907221 -14.353329 7.5934114 -2.5002244 -8.41184 -7.163452 -2.5753622 -5.379644 2.1627474 0.85681427 4.6073685 1.4402488 -4.9511733 0.93814176 -1.4413998 1.2530863 6.5011187 11.297028 -1.2314886 -2.177273 6.216865 1.6698731 -1.9762771 -6.4199677 2.3460546 1.8077593 -0.5498624 -1.9228827 -0.21622592 0.037833065 2.5387065 -2.1756759 9.9813385 6.4139543 -2.2318604 5.618751 0.5493463 5.45614 1.6364043 -2.0014677 4.904579 -1.9472737 -2.0544844 3.8354535 -5.0809746 -0.78396326 5.512348 -3.2967482 -0.7871104 1.6620325 2.5506597 -1.5952865 -3.7286544 -0.31530827 3.6701539 -6.172022 1.5134397 -0.46243227 -2.5664093 -6.869426 6.7391295 -0.13887253 3.368882 -3.2942579 -4.0253334 -3.1346579 4.662561 2.0113683 -3.0684657 5.691339 -0.18241867 4.9514666 -1.1915528 0.7309946 -2.1887238 -1.0851827 0.9735005 0.39223313 -1.143455 4.209052 1.0532132 -2.614334 -2.7129645 4.973499 -0.8459995 -7.5192766 -0.013111137 5.4741225 3.2469883 0.8898717 0.23285179 -0.6889905 3.6154666 -4.0666513 2.7413125 3.1861196 -2.0360627 9.229282 -5.1328216 -1.6766504 2.8030994 6.500195 4.5108624 5.2624 -0.12286482 -6.3780756 -1.7469081 4.753016 -10.302245 8.679253 4.743103 -6.796659 5.6363893 0.5898012 2.0998747 -7.9697223 7.6985774 13.038187 2.381522 3.0743127 -1.8242291 7.892124 7.9372373 -4.1801662 0.76507753 4.0314374 1.935687 12.015486 -4.6485085 -7.0784616 8.15465 -6.890776 1.6229385 4.227636 0.92406565 -5.725117 2.093468 0.6841709 4.0077925 8.713567 5.927559 8.411223 -2.2282991 -8.2704935 0.028770909 -3.7067103 0.23182312 1.6076827 -2.9957588 16.52713 4.3558335 -6.6660533 -1.264687 2.3009262 6.2027955 5.6955514 -2.8479307 0.19745056 0.10629287 6.8694243 5.239703 -2.4319637 0.53827596 -4.7947087 1.6027839 -4.9429994 -0.59980166 2.1098518 -1.7618407 -1.1066424 -3.166784 1.7339602 -0.09887042 6.268735 3.1322978 -0.029608116 2.0867367 0.460348 4.1877313 3.4986863 1.1817054 2.8435118 1.4958742 2.1903405 -0.61602074 3.7690644 6.303949 3.3791044 -0.64506096 -0.052812785 -1.2707758 1.0635445 4.589408 0.70521355 1.5928538 -4.4485207 -2.6329374 -0.116623074 3.9170058 -2.632233 2.0981138 3.3006387 -3.163229 0.71225405 -2.817641 -0.1745913 3.8017433 -2.8410559 -4.7303123 -5.444408 0.9321515 3.0266461 3.4614663 1.5194421 3.7371082 1.8378812 0.87974334 -1.9535242 1.1064677 5.310776 0.20994125 -7.6756735 -5.678772 -1.5007958 -2.9193616 -2.1237085 0.47933465 2.422351 0.2043446 0.08021551 -3.4364583 -3.7900422 -1.8249551 1.8890828 2.2805166 -1.6247435 3.4594822 4.9613585 5.650245 1.0431323 -9.194992 -2.1524472 1.0823467 -6.254891 -1.7951598 -0.14189112 -0.48541376 0.016955126 -3.891973 5.698073 1.604166 5.0621076 -1.1906277 1.1417316 0.90048456 -1.2892215 3.7525973 10.05344 5.867125 0.31863734 -0.64572966 2.4613962 1.2405701 -1.0105991 -3.1762705 -2.2930307 0.1167247 5.115116 -4.2878156 -4.5232573 -2.4095538 5.770409 2.812597 2.5169098 -2.6096923 11.392908 -0.47933334 1.3530782 -9.2379265 0.3438191 -1.977833 5.1481066 4.010094	Volkenin is a cyanogenic glycoside that is (4R)-4-hydroxycyclopent-2-ene-1-carbonitrile attached to a beta-D-glucopyranosyloxy at position 1. It is a beta-D-glucoside, a cyanogenic glycoside, a monosaccharide derivative and an aliphatic nitrile.
52921893	4.507699 9.211544 0.6327252 -5.8895187 -2.830042 -6.3994827 -7.0777307 1.460524 -10.40448 7.063907 12.460424 -6.6813793 5.060512 3.173131 2.3476818 -3.9380128 6.249184 5.0636344 -12.933069 4.00562 -1.0600464 -2.680985 0.30777124 -8.779865 -6.0579543 4.3304086 3.9894538 11.703588 -5.370297 -6.32409 -0.31536466 -5.1507525 -4.4436183 4.804089 14.107864 7.9243965 0.4375345 7.3486886 0.22663999 4.9373646 2.1500921 -7.5673294 -1.6929606 -0.53342706 -8.080562 3.670182 -0.38834533 1.5625403 -3.2036698 3.4534504 7.963489 6.3286953 6.2783756 6.2956553 0.91079986 -4.5133476 -2.3523786 1.7687297 1.1476586 -5.1439586 1.062047 -9.347815 -0.6633073 11.372709 1.9657525 1.0057808 3.1687586 0.1982815 4.4133983 -10.079947 5.7335587 -1.1308941 -5.0390205 0.52933264 -1.3852152 3.2168317 -4.5167704 8.221614 4.401956 3.6891747 -3.8500562 1.1489183 2.6834598 11.428266 2.206515 -2.2929802 -3.3852766 -1.3089184 10.177322 -7.240949 2.6237817 2.3067222 7.6457977 -2.4702733 -1.8832617 0.75756574 -1.6446213 0.82180387 -0.5848953 2.877103 4.180207 -0.098749556 -6.060565 -2.458793 -6.072531 5.862531 -2.567089 2.3711374 4.000304 5.983896 -4.83181 -0.49651116 -11.3546295 -5.698345 -1.5330471 1.646752 -8.22224 8.91018 5.9168406 9.672034 12.88926 0.035624593 4.219641 1.8040007 9.418444 -17.223413 9.107018 12.493676 -5.89169 8.866906 9.517003 -6.141303 -4.561703 2.246974 8.236109 -5.8193727 2.6395342 -0.3507204 11.689077 4.1655254 -2.1483693 0.3413775 3.1508741 4.8286357 8.317516 -14.948574 -4.181819 8.436279 -6.7024174 -1.4243727 -2.0592144 -2.902911 -10.656885 3.0186658 -0.71949583 -0.20361967 -0.8320377 8.559535 13.503656 -3.1529026 -10.572473 6.881027 0.21116781 -4.709594 9.111815 0.9598261 3.415763 10.099171 -2.897782 4.7417736 -1.3670409 8.299861 -0.55933607 3.5748913 -1.7180904 3.5656724 11.891446 3.3296175 -6.03643 -4.8985276 1.3068419 1.985697 -6.911468 -0.41526198 7.3400326 2.7020323 -5.276618 -2.3955796 4.030759 6.673768 2.9554472 10.345259 1.8357881 -2.981148 4.299247 6.367038 7.9374647 3.2408524 6.3644733 2.2879848 1.6137584 2.4669359 1.5419621 -0.6403655 3.2057307 -4.490597 1.3521135 -6.025996 4.4434276 -2.7539585 -1.9941646 3.589787 7.666675 -8.473409 5.2798276 -4.1425467 1.7916404 -8.039463 5.4340215 -4.323274 -3.6307874 9.433206 -5.710144 4.1050887 -14.987663 5.337777 -8.443775 -0.40132052 -4.010074 5.862865 5.053598 1.9002272 0.44482818 -4.8607044 3.756473 -1.2390127 7.857161 -3.6721463 -8.318261 -8.277279 -3.8940797 -1.157848 1.8797832 -3.2605324 0.18163939 5.1690736 -3.618092 0.11732082 -4.9279265 10.967118 8.815051 2.1931844 -1.0314143 2.1157997 3.6345508 -6.4691405 10.031499 -1.0782307 -9.067716 -5.4919415 5.4516306 -5.11683 -4.251483 -4.021594 1.7210875 3.3756196 9.155249 -3.4232848 8.450071 -2.25058 -4.108961 -2.0430377 -0.41811696 1.8299829 -1.5028797 12.096546 -0.5836056 3.1127589 7.178021 -4.82799 -8.0154085 7.5810485 -3.0408597 3.7212348 7.278423 7.35335 1.0656037 -3.7636971 7.3813133 7.2764497 5.1215453 1.3573694 4.7575006 -1.8399854 2.5965474 -0.8998592 1.3022509 1.5283536 1.5221496 1.6724409	18(S)-HEPE is an 18-HEPE that consists of (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the 18-hydroxy group has S-configuration. It has a role as an anti-inflammatory agent, a human blood serum metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 18(S)-HEPE(1-). It is an enantiomer of a 18(R)-HEPE.
94199	5.6077933 4.4867163 -1.3214004 -1.9099164 -4.7381544 -6.396387 -6.95764 -1.3557776 3.5248919 9.09444 6.143381 -3.34761 -1.7013942 9.301525 3.1771455 1.1343706 10.6499195 -2.8299491 -9.35362 5.521825 -4.7163935 -10.725516 -9.52603 0.27324262 -8.614743 2.1335151 0.67056155 13.6148 -0.64019674 -6.712049 0.9281579 1.7142186 -0.80672663 5.090457 9.983795 -0.836504 -1.5239329 4.9804688 -5.5179205 -0.44741154 -5.436581 4.3087296 12.203302 -0.82960117 0.301142 -3.8249702 2.3257325 -2.235304 -2.9858532 5.152956 5.855324 -6.2969165 6.6650915 -1.7921543 3.5464275 7.990001 -0.71594286 6.8531446 -1.4865203 -0.047663108 8.202164 -6.3374176 -3.831516 11.669851 -4.911013 -3.596448 2.6194906 4.2329006 2.3399377 -3.002307 -4.3388133 2.5074918 -6.21278 -0.26522028 5.566625 -5.0824814 -2.5934703 7.829249 3.678688 3.795931 -3.3645518 -2.0315762 -0.16882947 7.6730857 2.3994937 -7.2525535 4.7644916 -4.544102 10.683188 -4.220784 4.4238043 -1.1201713 -3.5308173 3.1708143 -2.941201 5.089613 -0.15290532 0.58460176 -3.9321458 -3.2945113 1.1035177 -9.644734 -8.123135 0.06356181 7.1470847 4.5383177 -6.908617 -7.878911 -5.2426405 6.7950344 -7.93205 2.8228393 5.415592 -0.3216601 8.232701 -5.7945 -1.0153604 -0.7190647 5.399261 6.9904523 2.5271878 3.2101133 -3.4402158 -2.3578746 8.426623 -11.05898 9.532765 4.094316 -5.0720396 9.324043 2.1879458 3.677627 -9.724597 4.2369695 9.804488 2.4049773 5.272773 3.2814302 8.194897 8.371437 -4.8618903 -0.22397831 0.65020704 4.642948 1.3023772 -5.8934984 -5.6903257 5.159362 -5.34289 0.3527552 -3.2484446 -2.0691152 -5.743972 1.768739 5.1302752 -2.2018778 6.564302 4.7884192 6.187541 -3.789233 -7.392246 1.35478 -6.734862 -4.2234087 -10.971613 -1.5182058 8.756038 2.524538 -7.170098 -3.0665596 0.7512916 4.0232296 0.8953893 1.5211326 -2.831552 -2.0790322 1.0922388 9.6891165 -0.7935578 3.7101016 -4.3823786 5.360115 -8.564674 -0.10054812 5.1246386 0.52078193 -3.3431666 0.4300593 2.4093854 1.6765109 6.98215 5.770781 5.2145967 -4.804983 3.2583654 2.165632 8.415756 -0.1714187 2.2583587 3.6467142 3.4156086 -0.35027087 5.6416698 8.524501 5.024338 5.0579286 3.9832551 -1.0687155 1.6026807 5.9510183 0.9760566 -1.5971342 -6.031302 -6.926046 2.6992474 3.3814542 1.5747261 -3.232154 -1.1842282 1.0959272 4.9954123 -5.79962 -3.5765648 0.8519299 1.0809678 -7.5508003 -3.10726 1.5761387 1.0584484 5.889654 -0.08387907 -1.099336 5.1869545 -1.1155387 1.8483489 3.542648 3.3152092 1.4125212 -2.2654672 -9.176129 -4.1275077 -0.69055295 -5.0274096 2.069618 -4.676368 -2.4612503 -0.35378236 4.8280945 -1.7819759 -6.6514635 2.2583554 1.3622904 -3.036682 2.5729558 0.74768025 7.6069384 4.833313 -3.4033835 1.2670428 1.9019907 -6.503136 1.719014 -3.8488798 -0.036317475 -5.5805244 -5.3857493 1.039957 -2.8597636 4.4083476 -1.9673595 -1.3574184 -0.9115267 -4.220057 7.378982 7.63101 -1.6995493 -2.289552 -0.9179658 -2.741438 -4.7553067 -9.311165 -2.7335932 1.2447953 2.013306 0.32521033 -8.676169 -11.858582 -0.25062376 9.50971 4.4112186 2.9940314 -2.8269765 13.240333 1.1613821 -4.589457 -10.990225 2.3222299 -3.3259985 2.973175 4.791305	3beta-hydroxy-16alpha,17alpha-epoxypregnenolone is an epoxy steroid that is pregnenolone which has an epoxy group whose oxygen is attached to the 16alpha and 17alpha-positions. It is a sterol, a 20-oxo steroid, a 3beta-hydroxy-Delta(5)-steroid, a C21-steroid and an epoxy steroid.
52937173	3.6725106 4.4256206 -2.3295615 -3.1618443 -4.6326823 -2.9193888 -4.823138 -0.35657254 -2.2115915 3.8890922 8.677294 -7.334935 0.36692324 11.539254 3.2733657 0.2931257 8.765868 -0.43608195 -7.881451 4.1307473 -4.26176 -5.570799 -3.8928456 -1.7410864 -4.504434 -0.038201578 -0.75324273 12.105146 -1.5215081 -3.6716619 1.7080656 -0.13672367 -0.42154577 5.411458 8.225714 2.8210707 0.7508001 1.8562338 -2.6408901 -0.4236585 -3.3861775 1.2910701 7.366943 -5.3323064 -0.8301182 -1.3270425 5.0635366 -2.5263064 -1.0872844 4.489539 5.786614 -3.0018032 2.2210934 1.234648 -1.178992 5.5385313 -2.5270882 2.098621 -2.3601778 -0.485402 1.9461652 -4.294052 -2.1597164 8.286952 -2.759368 -0.8009468 1.6402893 4.1180434 0.46072006 -1.8237486 -2.0660152 2.292107 -3.6253676 -2.1455362 1.996972 -3.3568435 -1.7885545 10.149879 5.977806 7.4478087 -1.3967459 -2.0063066 -1.0752356 5.647704 1.7099094 -5.3324556 0.3594611 -5.3274555 11.129846 -3.8627162 1.2755821 -3.576646 -3.2311144 1.5758346 0.17636502 6.807494 -1.7165507 2.9597867 -5.646173 -0.7761832 0.4103374 -10.067477 -5.7137747 -0.028271198 3.1980364 3.0354185 -4.8359995 -6.568632 -2.2755733 3.4118216 -6.078222 -0.2159265 -0.30461833 -1.5922769 6.173828 -4.6429687 1.0816212 -0.15392584 2.9787247 7.572184 1.5500381 2.6964793 -3.009896 -1.133372 7.6814785 -8.734486 7.7225533 3.759851 -2.1494982 4.131006 3.3420506 0.55815077 -9.807249 0.42121506 6.300972 3.3831227 0.69848347 1.0798402 6.2258286 6.1254187 -4.6069336 -0.59930664 -0.81560636 4.0978355 1.6729333 -6.074919 -5.468188 3.2487922 -3.265331 0.16879256 -1.759449 -2.6811879 -9.551479 2.695615 2.2503412 -2.03045 2.6586235 2.0924745 2.2967718 -4.994244 -1.8661456 2.0923529 -3.4861517 -4.200075 -4.574372 -0.80568624 6.4965506 3.0256176 -2.5173912 -4.3014297 -1.7493639 4.3614106 1.3152168 -0.31092936 -2.043877 -2.4937367 -1.3184919 3.3395977 -4.1017885 0.6794541 1.2238305 1.6152966 -6.426609 -0.3135577 4.40968 -1.1604217 -4.932504 2.3798702 -0.84762573 2.8270645 6.212722 3.4691556 3.3992307 -4.8629827 -0.31354082 -0.6679729 5.5172315 -2.7454188 0.57142854 1.5148523 4.0108757 -1.2069083 4.089158 4.917694 2.200882 4.0432444 3.1658945 -0.9035001 3.9547994 4.0704684 -0.8751129 1.7281878 -2.826438 -2.9482982 3.410411 -0.13898134 1.6363443 -0.9233474 -0.17338243 1.4851849 4.233417 -5.7804537 -4.525716 -2.1657214 -2.1413302 -3.6869392 1.0729679 -1.178864 0.6095654 2.3277078 0.66838455 3.2411122 3.210746 -3.1631722 1.9854949 1.2382401 0.12270415 -0.19296134 -0.08518624 -6.463062 -4.07275 -1.8957589 -3.1882045 1.5571889 -4.4111814 -0.77230704 0.12243812 4.6884933 -3.1611164 -0.78606516 1.6189042 3.1224167 2.1635408 0.062825635 -1.3378202 2.687121 3.6634686 -3.226982 2.8186395 -1.5453612 -5.2420025 0.8747984 -5.909385 1.4622326 -6.765389 -1.5476265 1.9725535 -0.47241288 4.178811 1.7636607 1.9239415 -3.5831122 -2.785647 9.84546 6.7905383 -3.1771343 1.8384655 4.405022 -1.3165891 -5.299267 -11.226948 -4.3609896 -3.9216762 4.00338 1.9312763 -4.457715 -5.1206574 0.021133846 7.338577 2.9707203 2.7656837 0.9950683 8.957503 -0.26176345 -3.2276762 -7.2500453 0.284922 -2.17216 0.54948044 4.219677	Inumakal is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14, a hydroxy group at position 11 and a formyl group at position 16. It is isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a member of phenols and an aldehyde.
132282537	5.7213664 10.901654 1.8585863 -6.5188518 -4.0079384 -6.8385105 -8.318954 0.9308192 -12.591833 9.212333 15.615053 -6.249928 5.7841105 3.9081123 2.9240763 -4.797398 6.917852 6.2561307 -14.168509 4.4159846 -1.8739483 -2.87089 -0.23480858 -8.809953 -7.445072 5.741747 4.941643 13.287507 -5.136922 -7.2966948 -1.0563041 -6.8875036 -5.4652405 4.695744 16.573135 8.299606 1.3299533 7.5139294 -0.057446234 6.2170725 2.8933494 -9.323382 -1.5648308 -0.31794527 -8.345307 4.705913 0.0057910215 1.1860085 -4.1866617 2.7872417 9.943866 6.958561 7.7864275 6.706487 1.823125 -4.9101133 -2.5941925 1.5556582 0.71432364 -5.287898 1.426588 -9.280846 -1.9134972 11.218742 2.7929726 0.8681561 3.919553 -0.23073223 5.7076235 -12.835831 7.094158 -1.4624712 -5.497686 -0.39566368 -1.9079692 4.3021984 -5.0406547 8.840006 4.712611 3.4573236 -3.5179636 1.2333074 3.2810998 12.044091 2.3440118 -1.5641035 -3.8709443 -1.4486935 10.269969 -8.217603 3.0284593 2.7105322 8.711269 -3.3496535 -3.5466545 1.1825529 -1.7163454 1.4351901 -0.49322298 3.146529 5.22233 -0.55879277 -6.420331 -2.3040502 -7.611434 6.377612 -2.4065886 1.5257667 5.0936484 6.6201577 -5.7251153 -0.78265095 -13.171567 -6.4888186 -1.264707 2.690933 -9.756466 8.726581 6.9866548 9.878234 15.4361925 -1.3285882 5.975891 2.128088 10.909477 -20.104755 10.513132 14.701824 -6.7662 10.906376 10.4651985 -7.65428 -4.9803324 1.8096943 8.883272 -6.138943 3.5769014 -1.1130186 12.49613 4.789039 -1.4609455 0.12653737 4.333424 6.0467253 8.963614 -15.869653 -3.2828405 9.359998 -7.245697 -2.4484375 -2.726114 -3.0543916 -12.1602335 2.648622 -0.6821883 -0.42884654 -1.9423102 9.108369 14.305083 -3.3710415 -11.584077 8.793106 0.86004716 -5.4037175 10.74761 0.6520088 1.4515402 10.9258 -2.818921 5.6229906 -2.0343556 8.994295 -0.9931419 4.2891226 -0.8072769 3.7898052 12.252283 3.0589275 -4.7039638 -4.456326 1.821798 3.5611238 -6.767475 -0.82179713 7.3194146 1.8532935 -5.841805 -2.2782967 4.3068595 7.5402627 2.9050941 11.798714 2.0693252 -3.095805 4.0852294 7.7848186 8.524725 3.2199798 6.639934 2.5760484 2.3896337 2.949806 1.8008834 -1.3252652 4.3725853 -4.822651 1.2580911 -7.475852 5.2110243 -3.844592 -2.8358774 3.7627451 8.850557 -9.196944 5.536294 -4.8072553 2.8035164 -9.35837 5.313069 -4.292816 -3.3754272 10.42135 -6.0046835 3.8858876 -16.400717 5.5297084 -9.115955 -1.9215622 -4.8483377 5.8030014 6.0620804 2.0415337 0.9898905 -5.754532 5.041464 -1.6746022 9.011669 -5.2898445 -8.792549 -9.59253 -3.463307 -1.651913 1.7121376 -4.6801295 0.18402621 6.29604 -4.6598344 1.3750916 -4.846002 13.128564 10.257395 3.2961097 -0.7157297 2.8988621 4.652528 -7.061563 11.757523 -0.64768076 -10.449178 -6.739024 6.9377174 -5.370973 -5.0165114 -4.868551 1.4383119 4.243782 10.090362 -3.3420951 9.770527 -2.6110084 -5.424037 -1.7508708 0.052206635 2.7908516 -1.8316642 13.615661 1.133951 4.198258 7.8963075 -5.5369873 -8.678432 8.966697 -4.631114 3.9886272 8.315858 8.944683 1.046917 -4.843717 7.962535 8.467862 5.5829763 2.5927277 4.9667745 -2.1628206 3.2410007 0.19675949 0.72828996 2.6079757 1.6160291 0.81735027	(4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoate is a hydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid.
442663	-0.42299795 3.9810653 -3.8504186 -3.3571942 -1.6085367 -8.412943 -5.827747 3.5267327 1.1018617 3.5524263 7.8451967 -8.723982 -0.35114312 14.432061 8.007888 0.1745369 9.852356 -0.82011503 -13.025679 5.297993 -4.2574415 -9.177571 -2.624012 -6.017888 1.2684973 -1.3821694 0.57711816 11.967622 -2.4426847 -1.6230938 -0.017483588 -0.9676832 5.432022 4.124483 3.5945265 3.1164944 0.3022656 2.9866583 0.7624153 -3.2388046 -0.6386971 1.970828 0.4481312 -7.473607 4.296087 -2.845836 8.735661 -5.443688 2.3928328 9.51595 7.065797 -1.5146657 4.661317 5.727939 -0.55839646 4.3999324 -7.9655356 -3.2333822 -2.8563037 -1.4897802 -1.7575346 -4.060488 -3.2933967 3.667491 -1.6435597 -0.23579727 2.1843183 3.7154958 -0.53441906 5.3738103 4.827792 -2.4168618 -1.7558957 0.30216998 -1.7141323 -6.3045936 -9.609643 13.151062 10.511782 7.5272384 -1.1816387 -5.4383388 0.0343381 1.1534117 2.3656778 -2.1368506 -0.6086293 -4.328348 12.318948 -5.0658126 -0.8027659 -6.1291614 -1.4062195 0.93719786 1.1041228 1.3372806 2.1467206 -0.34740853 -5.1052423 -0.28982952 1.7810569 -11.163855 -11.254255 -2.868297 6.9953575 2.5495155 -2.4084466 -3.847521 2.6684508 -2.350788 -5.974229 -0.5827251 -2.3741322 0.8171298 8.609952 -6.7755547 -0.15072185 -2.7881424 5.292249 11.086414 5.3015013 1.2827598 -5.4518676 -3.972973 9.29276 -8.403594 6.892411 5.6405163 -7.6692557 3.8789225 3.2704098 2.2373295 -11.3378 2.4521422 14.270057 6.4198613 -2.004744 -3.8539782 6.165218 10.628531 -4.6499457 -3.9536774 -2.0908766 8.645812 10.253668 -8.5949745 -1.3369592 1.3294989 -9.3615055 0.566414 7.228322 -2.945889 -17.148052 4.488106 -3.0712612 1.3522465 7.868907 3.3676836 -0.10323538 -8.997184 -4.9368935 2.0227854 -1.486691 -6.3315167 8.050349 -3.8730736 13.024619 5.949885 -2.8770425 -5.525357 -1.4249682 3.9995508 7.312561 -2.9421072 -0.383688 -0.14194465 5.094463 2.6405144 -3.0658517 5.3695946 4.318454 -2.6708522 -10.834927 -4.3269544 5.131496 -3.4538798 -6.98058 3.4126105 0.9905903 2.0192773 5.8700128 0.7940636 1.5344795 1.3971997 -8.270635 -0.32446074 5.8960676 -2.5565438 -1.4581113 -0.9689448 1.7519128 -10.128799 3.5070353 5.280589 -1.1181211 -1.1337671 -0.6734623 -2.9424577 5.168282 2.5160728 -2.6066275 6.7819357 -0.65191483 -2.633225 4.1561375 1.9704732 -0.33782795 3.0113673 -1.303888 -4.293771 2.2178848 -6.527098 -5.907768 -0.5395132 -6.7864337 -1.8508294 6.960335 -2.9088635 2.0405815 -4.553153 4.9270983 7.351925 4.8418097 -2.3923435 -3.8169582 0.2579636 -2.3117778 0.921672 -1.4889865 -5.6497545 1.116413 -7.968771 -7.0183625 -0.8918461 2.2980816 -1.7640617 3.5217497 0.030943729 -2.5042257 0.99130106 1.8480896 7.5524535 3.553269 2.1671557 -2.9066982 -0.61936784 4.9245877 -8.721145 2.1287773 -6.365118 -1.1923553 -6.8484845 -5.750813 3.085573 -10.426944 1.093783 0.71695775 0.9680558 2.3554678 5.889423 3.9713752 -2.8896003 -0.5396016 13.045767 9.668681 -3.114441 4.8229074 6.134942 1.9520541 -1.7987741 -14.175276 -6.0528836 -6.295504 7.036412 5.9659247 -9.001631 0.6743531 -0.69744754 10.635256 3.6700008 1.3774832 -0.029593185 9.841977 -0.92149115 1.3787369 -7.7211914 4.536226 -3.6139927 3.2921178 4.8162346	Velloquercetin is an extended flavonoid that consists of quercetin substituted by a 2-isopropenyldihydrofuran ring across positions 6 and 7. It has a role as a plant metabolite and a metabolite. It is a tetrahydroxyflavone, a member of flavonols, an extended flavonoid and a furochromene. It derives from a quercetin.
46173319	8.249552 20.533537 6.5249104 -8.564663 7.1400914 -24.639074 -4.498731 16.528097 4.1506085 13.574102 17.235146 -15.416766 -2.5828106 6.8075705 5.1628757 -11.206687 4.243223 -0.9030421 -31.907661 12.044879 -23.004946 -19.497784 -17.657112 -17.740622 -17.016584 7.827944 4.6234303 17.628344 -9.037312 -16.298338 -0.8788061 -3.730679 0.9675905 16.450407 19.446983 9.172192 3.249937 20.351093 -1.1267821 6.579524 -14.630425 -1.2957809 -3.8735278 -8.199559 -18.687664 1.4174014 7.9403267 0.24509236 -3.6640668 9.132697 23.120821 -0.17905901 14.15843 10.6431675 18.985836 -6.349662 4.555138 -1.9879256 -9.479857 -12.518139 5.9701896 -14.200158 10.612173 14.706851 -1.7394503 -0.5149815 8.399387 0.59928495 5.186499 2.088643 0.51087266 7.4785643 -20.383406 8.147223 -2.8857045 2.7080464 -18.216602 7.9796467 6.326787 6.314294 -10.105943 -11.286719 -1.2960649 8.258997 3.327966 -3.8676226 13.920839 9.401684 17.797005 -8.288518 -3.9384341 0.14736924 5.903868 2.7657287 -7.5276027 1.5385146 14.655994 -1.8398038 6.210247 4.0977645 10.696815 9.2831335 -11.37512 -2.4734206 -3.7620223 -2.7946727 0.075269446 -1.1044801 7.3076973 22.854122 -19.522337 -5.048069 -13.335205 -2.4349275 15.796185 -0.029806957 -2.974311 1.1254016 14.999433 13.3885145 20.621433 -2.2811003 -26.034878 -1.1555676 11.387654 -24.029108 29.331049 17.926807 -2.4858103 20.694502 14.976427 -0.5898704 -18.345 19.103199 24.995274 0.8777073 7.8286185 0.18265638 28.60936 14.2582245 -2.1806674 -6.747989 3.2562587 17.395987 28.448612 -24.166548 -4.101978 26.949444 -22.274588 3.535962 14.870677 1.6018484 -23.907421 2.0994277 -5.8266625 5.0098515 19.186367 21.800138 23.849133 -10.310837 -14.80859 2.9853523 -20.67369 -12.350953 10.386281 -12.409885 28.172426 12.021419 -19.099325 0.32060754 7.445713 14.66297 10.953785 -6.944346 0.804556 -6.707795 25.507847 11.464473 -0.935543 -9.456797 2.0531452 -0.43584716 -8.363361 -2.7455702 12.659507 1.0422395 -3.798973 -2.276221 5.288939 1.5021935 14.760917 15.562937 1.2740264 -2.595524 -7.689673 4.5953465 2.9702542 -2.511661 -2.6097608 -1.7499669 -9.968302 -11.220388 11.437371 18.15627 3.3681023 3.0556312 2.8595774 -2.8727233 13.784028 14.187239 2.3203087 2.4546003 0.55458915 2.6778111 -1.6472622 10.737597 -5.594733 6.5293374 14.105966 -1.330875 -3.0566509 -6.9578214 -8.873169 8.198755 -19.849041 -10.48194 -4.910875 0.51470196 -0.43709043 -0.8214096 -1.3523023 13.673753 -6.203388 -8.0123 3.2405748 1.4557831 20.23457 -4.8731966 -2.758531 -4.7294536 7.839826 -0.14651346 -0.18040243 -7.9109845 14.9937105 -0.5689238 2.9705043 -6.3428683 -4.4927998 -0.2996472 15.2143755 8.246392 5.755804 0.8312412 -2.9609907 7.4347196 6.507284 -19.69486 -5.5120697 -4.174329 0.05502352 -9.13081 -2.4022 -4.5758843 8.442554 -3.066856 5.574679 2.699716 11.770186 -6.8430257 0.09638676 5.3686185 13.821446 -0.25506565 23.533102 6.0327654 -1.1263884 -14.219186 1.7786431 2.9193082 1.3412546 -7.1714406 -9.067905 0.8352916 15.700681 -7.9849443 -0.07908876 -7.9996243 8.504087 -4.8799167 18.22698 1.3853047 16.383142 -7.9020743 4.1426234 -19.947178 -3.2016664 9.314701 6.5593724 9.004068	(R)-3-hydroxyoctanoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxyoctanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyoctanoyl-CoA.
129626684	5.1502404 8.346678 1.9233282 -6.368814 -2.5554838 -5.7534904 -6.2584634 3.0512834 -9.2171 7.119866 10.920281 -6.0126038 4.507589 1.8736293 1.2446069 -4.801645 4.501846 5.2691064 -11.923184 2.658896 -3.2261806 -3.8008957 -0.6994917 -9.635175 -5.6161013 5.6181045 4.397633 11.4185295 -5.332226 -6.7758636 -1.0799739 -5.6931252 -3.5569067 5.04444 12.612737 7.017176 -0.07945542 7.845927 -0.8591085 6.0640535 1.3926228 -7.9570074 -0.55020607 -0.49399942 -7.9715195 3.867555 -0.6745509 1.3726282 -2.9163835 2.5104883 7.9720435 5.4311132 6.5462914 6.021001 1.7233661 -4.962729 -1.0897946 0.3641569 1.0474731 -4.563605 0.807721 -8.530084 -1.0946418 10.104153 3.3044105 0.77638054 2.5495872 -1.0440155 4.9476275 -8.728768 5.206598 -0.94201905 -5.8553605 0.87503934 -2.4555192 2.9487758 -4.1337833 7.0487986 3.4554412 2.7987115 -4.3230524 0.05016291 2.2845798 9.455513 1.5151699 -1.6201315 -2.0817509 0.0965056 9.433476 -6.2143173 2.7026052 3.549034 6.937378 -2.332001 -2.081176 1.1725608 -0.65963876 0.6196518 0.82634014 3.3773434 4.7823763 0.61890477 -5.7600718 -2.4227939 -6.727538 5.609589 -1.5670134 1.307504 4.3313355 6.0786614 -5.2166224 0.5496102 -10.995997 -4.632035 -0.79430044 1.1643705 -6.4774933 6.3659463 6.121929 9.301435 12.971709 -0.07269785 2.6798766 1.3652731 7.264182 -16.460136 8.207123 11.995578 -4.2114496 8.126657 10.0043335 -6.2593055 -4.2866354 1.9826984 7.4373055 -5.2029614 2.8310711 -0.12020382 12.062923 2.940741 -2.5710144 0.78793555 2.720346 5.658025 8.443516 -14.4376135 -3.3455484 8.1497345 -6.6954308 -1.2034659 -1.7099632 -2.028192 -10.049756 2.6847355 -0.8700633 -0.0033747768 0.16408148 8.488873 12.876332 -2.1578627 -10.776248 6.9840984 -0.24618867 -5.7769785 8.626218 -0.018136822 2.494642 9.277414 -3.1875038 5.7112017 -0.35074016 8.811573 -1.2411222 2.9272685 -1.8720956 2.5970702 11.399625 3.5348847 -5.733203 -6.733202 2.2718623 2.4151917 -6.458356 -0.06452523 6.4065313 2.8333611 -4.6906347 -1.4080292 3.9578764 7.2108164 2.7651823 11.723709 0.5610469 -2.7641585 2.5883567 5.6380577 6.1255546 3.6571796 5.613073 1.7181386 -0.08589786 1.8090149 1.9974691 0.027421206 2.860902 -4.674109 1.1142126 -4.673917 4.120312 -2.0370843 -2.6679204 2.3647532 6.6831965 -8.231972 4.1251764 -4.0976315 -0.3334658 -6.6965785 5.8870306 -3.5471475 -2.784438 8.303532 -4.9630795 4.2621927 -15.046916 3.933148 -6.8270364 -0.70405066 -4.479538 5.555847 3.6364946 1.9216003 -0.33286396 -4.4820538 3.79276 -1.9119778 8.065485 -4.1066637 -6.333316 -6.681544 -2.6993473 -1.7838074 1.8725871 -4.19938 1.6017344 5.103632 -2.7117498 0.37339047 -4.504249 9.987578 8.208379 1.6599979 -0.4369301 2.9249866 2.9132404 -5.486691 9.683622 -2.3561141 -8.111939 -5.376179 5.304776 -5.285539 -3.377108 -4.203371 2.3564155 3.7852304 7.1452155 -3.5816367 8.285496 -2.5950887 -4.4625745 -2.1463177 0.8077006 2.684447 -0.45816833 11.263321 0.094929576 1.8467536 6.231475 -4.8030696 -7.5032086 5.6836185 -4.2418065 1.5670164 7.9117208 6.3854475 0.96167624 -3.2051692 7.1765194 7.1131396 6.626988 2.7385995 4.712619 -1.7993318 2.3838136 -1.7169989 1.6074955 2.2332194 2.6775632 1.9073908	11(S)-HETE(1-) is an 11-HETE(1-) that is the conjugate base of 11(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11(S)-HETE. It is an enantiomer of an 11(R)-HETE(1-).
86583427	7.0310163 21.258831 4.486515 -11.037177 8.460334 -26.344341 -3.4131556 18.81953 2.1891568 14.573 16.578167 -20.31756 -0.45948726 7.4564757 4.205059 -10.852646 5.561973 1.5953379 -37.192265 13.411306 -23.382086 -19.438513 -19.28689 -23.860561 -17.636227 11.589347 4.4701777 22.817764 -10.944906 -16.805674 0.622475 -2.5682456 2.8712385 19.417908 22.926731 11.05493 0.276658 26.151579 -1.7811165 7.575537 -13.225888 -4.947367 -5.47486 -9.471885 -25.757824 -0.64327323 5.442889 2.7219276 -1.9403727 14.478538 23.247864 1.30389 14.741903 14.5818615 20.796896 -9.677295 4.2399106 -1.9018329 -7.2940707 -14.888488 2.6151772 -19.549906 13.104397 24.922535 -1.3376601 -0.08409506 5.183344 0.8709293 6.949928 2.951265 -0.11537336 6.466178 -23.99168 12.869113 -2.048089 2.9755769 -17.927958 13.358558 6.1536884 7.3864594 -12.811918 -9.528177 -0.48591894 13.442272 3.285525 -3.3331223 15.375809 8.01886 24.2634 -13.568241 -3.0518336 2.4499435 10.626409 2.5611262 -5.1515036 -0.40444013 14.540163 -2.3239748 9.0152855 8.433838 12.9580145 12.592564 -14.618445 -2.2188005 -6.4380736 1.4428076 2.1620443 1.7134496 8.9455185 27.674507 -20.586948 -0.89273554 -16.959454 -3.3430495 13.856077 -3.8137705 -3.0970018 4.5497375 16.697306 19.708357 23.854269 2.125963 -29.757355 -0.16021621 12.239138 -29.481327 32.45395 21.325155 -3.264625 23.09143 20.964622 -3.7048848 -20.533474 21.680176 29.988512 -1.5245855 10.163599 2.9093418 35.419083 14.719646 -6.3915663 -4.332434 4.7677298 19.601528 33.01797 -32.07075 -10.31777 31.82897 -28.750498 5.45686 17.58771 -0.35998005 -28.129244 7.2135587 -10.615893 7.0988464 23.328163 27.169947 32.199875 -11.817234 -19.473688 2.3406527 -25.933899 -14.884993 12.311787 -9.990531 33.38829 17.491318 -18.130081 1.7683389 9.102332 17.741718 10.428262 -5.537983 -0.6802004 -7.9268255 32.54626 12.813767 -11.297767 -13.700091 3.0383294 -1.7792511 -9.02073 -0.42454514 20.685892 5.325759 -2.9314942 -3.4771347 6.2156773 4.8705044 16.783564 19.806099 0.6007342 -6.2024703 -5.3181562 8.053484 2.417615 1.1207083 0.785905 -0.7902454 -12.08341 -10.751408 14.740914 18.621996 3.572313 -2.1677213 3.0682502 -3.5013864 12.137562 13.536642 1.8363421 3.6569836 2.8078585 -2.4215524 0.75012004 11.662648 -10.302399 7.9756813 18.057941 -3.7733219 -6.2055626 -5.685453 -11.558005 10.956583 -28.11351 -8.689079 -9.451499 2.3389852 -2.7656639 3.3962743 -0.39704305 13.088287 -11.057262 -8.467702 0.52990204 2.2890422 24.697441 -3.3796864 -5.4193583 -4.1318293 4.4458942 -1.2095109 1.1391797 -6.617733 14.11634 0.21692424 2.8090599 -11.287131 -6.6643305 2.6114585 17.586037 6.971244 4.782226 2.6644542 -2.0446486 6.2497993 7.746209 -24.602428 -9.767298 -4.7914615 -2.4594598 -12.349457 -5.330069 -4.756969 10.737508 -3.1784468 9.432207 -1.6413299 13.578066 -8.352692 -3.3788044 2.3582404 13.541609 -1.1719378 22.84479 11.837404 -5.7550225 -14.834883 4.5743504 -0.8856914 -2.5562685 -6.9371157 -9.777115 -0.4102734 17.865692 -7.5973616 0.031720728 -6.958702 13.130328 -1.7281783 19.500608 -2.080745 18.690706 -6.478149 3.697625 -23.307978 1.4475069 8.164906 9.157408 10.762387	12-methyloctadecanoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-methyloctadecanoic acid. It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 12-methyloctadecanoic acid. It is a conjugate acid of a 12-methyloctadecanoyl-CoA(4-).
71627174	-2.1420069 39.5639 18.82062 -15.883995 7.687695 -78.497604 -0.0026346445 9.879028 29.76719 19.484743 12.721976 -35.828583 -31.496643 21.300097 13.957211 -16.584309 13.135411 -17.765938 -104.54681 40.378223 -33.7035 -55.821938 -38.383904 -43.058006 -41.052273 22.879639 8.229391 38.939182 -7.4259586 -31.552462 10.167272 -13.973346 6.6462293 41.34166 73.865944 10.7445135 -25.986916 62.71167 0.1861896 10.025911 -44.808544 -4.215526 -12.719482 -2.5594811 -30.66446 -0.5391307 -5.632807 27.719374 -5.33457 83.29974 40.82841 -3.7425761 42.872894 12.780347 62.51495 -14.000984 -8.866436 28.962063 -14.558889 -15.883913 8.737484 -47.85152 9.966186 46.308704 -8.863785 1.0022275 14.886244 7.7648077 4.214693 -27.60974 2.0084233 16.423962 -42.042404 29.179657 -5.402839 -16.529316 -60.486794 52.151237 -3.1810768 14.323341 -44.681187 -28.97702 -15.66221 21.32535 20.29821 -10.057858 41.32847 19.445215 55.79396 -22.864893 -0.6636638 6.2922697 8.613489 6.558551 -4.387127 -17.35932 33.230305 7.1841593 12.391678 4.5759325 46.04416 10.313514 -55.4004 -6.890081 13.806218 20.369375 2.7265117 9.465832 12.083569 35.73624 -35.691605 27.560911 -4.80779 -9.391806 55.302044 -33.30439 -21.6896 22.365942 46.737953 44.93496 55.52328 19.252102 -60.33085 -12.295831 28.324577 -97.02516 72.287674 51.559128 -39.14839 40.351254 23.85168 0.395812 -48.217384 65.782295 87.754906 9.286957 26.662855 -5.16278 78.74971 43.644268 -43.0458 2.264356 14.070333 24.223398 100.35704 -56.05489 -34.876854 79.53668 -60.599163 11.999681 40.518898 15.9976635 -45.857803 18.018507 -11.299703 32.079113 73.44346 58.287323 95.09118 -17.508955 -79.69998 5.903728 -43.14749 -17.205376 37.137974 -7.350913 111.20958 39.759674 -43.06012 15.755762 36.807476 56.45635 26.397867 -12.313116 -17.909851 -0.017383024 75.276726 52.072937 -33.55175 -34.98365 -35.391747 10.687456 -43.0501 3.0990202 20.508589 -1.5969253 11.825105 -27.44778 22.863976 11.839193 28.9715 44.705475 2.8906066 18.956976 1.3687327 29.11175 6.6571045 15.762429 14.748845 8.976767 -12.897427 -6.2621264 27.241009 53.324287 26.883446 -16.748516 -10.771784 2.0686774 -1.6537603 31.074099 0.340728 -14.229484 -18.706758 -30.08334 -20.886166 30.60297 -21.288584 2.8806243 37.64138 -27.631557 -15.9650135 3.4156148 -9.416605 40.335526 -49.819447 -29.214357 -43.81957 9.174355 2.9712858 30.57716 1.423291 14.555095 -1.9522585 -2.5680232 -5.3251753 3.0612595 61.425957 -0.56374365 -56.67363 -18.661036 -9.827504 -12.932034 7.009063 -15.81872 41.56305 15.213213 7.1442466 -32.073273 -14.413414 9.787006 21.689348 10.36934 -18.359884 23.27861 25.445288 24.04142 9.120197 -68.465614 -35.04691 7.627025 -19.846857 -31.699844 9.154325 -13.341474 23.162203 -16.30829 26.072035 6.0138397 45.3825 -15.258766 -7.289884 -3.530212 5.2432055 1.4067686 61.005287 74.005585 -12.517714 -37.647488 37.95916 15.783393 -2.1115494 -17.310658 -3.3454163 -4.602936 55.123222 -23.900026 -16.517021 -16.568169 52.86857 21.186417 29.412046 -15.426302 72.22132 -10.845355 25.271877 -63.23989 -4.2981434 -11.152553 36.602882 24.57468	N-{alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-DHPE is an N-glycosylated dialkylglycerophosphoethanolamine in which the dialkylglycerophosphoethanolamine is 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine and the glycosylating saccharide is the branched nonasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc, the GlcNAc residue at the reducing end of which is in the ring-opened form. It has a role as a neoglycolipid probe. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.
2724054	-0.49636877 6.1384835 -10.942695 -4.5751586 -1.0357201 -6.357112 -12.905145 3.296933 -6.7235894 8.337675 11.882684 -16.95245 4.663004 17.570524 8.8313055 -0.62114847 8.3384075 -2.7952068 -20.600126 6.6787095 -4.292405 -2.5788865 3.0567024 -6.088088 2.8168683 -2.858378 -2.0338197 11.611347 -6.4668856 -11.089742 -2.3380697 1.5077828 4.2500744 6.449161 -3.7522173 8.324801 0.30899975 3.860329 1.1999301 -0.033100262 -2.5054502 6.485588 -0.22839609 -7.236513 -0.8418905 -3.5171602 14.159911 -9.141627 -1.2654685 7.6820493 7.7196617 -1.5142043 3.0779634 5.4078083 0.5435996 -2.111831 -10.236456 -7.327311 -6.667629 0.6181468 1.9099945 -2.0359004 -0.9680866 -0.83844495 -4.348025 2.0826788 -0.9253104 5.9288006 -3.9736366 3.8737013 4.680917 0.09036288 -5.127375 -0.2517391 -3.128499 -3.8887107 -8.386367 6.1264687 15.78147 14.913872 3.9358652 -7.3931465 -0.26141575 4.300438 -5.0945735 -1.106072 2.5460145 -2.5274417 11.004234 -4.797403 -3.0095453 -6.293812 -3.8086984 1.4271095 3.554055 5.055528 4.3115478 -0.8943689 -7.8962235 1.9332163 -6.883742 -8.692234 -9.740713 -1.521885 9.863014 -1.1851197 2.8923774 -10.090355 4.285933 0.6856307 -8.97054 0.93267906 -7.3691173 -4.5138063 10.445823 -5.4090962 8.03484 0.018297821 -1.7956374 8.319807 3.264629 -3.0006871 -5.5720725 -6.5179243 12.687607 -7.808817 5.3822665 9.386916 1.518824 5.8604712 6.7606025 1.3686326 -10.317837 0.73363787 4.863209 0.11325416 -3.8514519 -9.347529 3.0623593 11.168731 -7.626071 -3.2412136 -4.3688173 2.2731278 17.523924 -9.059414 -4.566272 3.1317976 -12.111037 1.0285921 12.307937 -8.655873 -17.906433 1.5836487 -1.7734776 0.10959512 4.461561 3.0539927 -1.0906951 -9.546896 -1.4911306 -2.173953 -8.42573 -2.1650918 12.248597 -3.4021358 12.350187 7.689863 -3.0008678 -7.292922 0.25008768 -0.22502276 10.3389435 -0.31568056 4.2429614 -3.1414573 10.78431 2.7786298 -8.237995 -0.51938236 11.868125 1.2182747 -6.119772 -5.252953 4.794667 2.1013207 -12.588899 5.305364 -3.1594872 1.0505189 12.476398 -2.0030637 -0.49655712 -3.4607525 -11.464454 -3.628864 0.8850379 -2.561288 -1.1072747 -5.105027 0.5065555 -17.08548 1.7201309 2.5427139 1.5287971 3.2881484 0.4121388 -5.9085097 13.655945 4.5802603 -5.994724 15.590345 3.5503232 5.591076 4.82297 3.6459832 -2.0189183 10.312534 -1.1016501 -7.621682 0.53219247 -16.496012 -8.52461 -5.156296 -11.934196 1.6350147 15.353771 -6.8856883 3.120072 -8.501999 7.157362 17.621517 2.184149 -4.579404 -6.292506 2.507223 -7.325429 1.1339519 2.9748757 -2.9740024 3.348948 -11.938484 -3.8171868 1.4714273 -3.6427727 -4.3658423 8.698268 -0.60439014 -4.0055704 8.009733 -2.2809367 11.245622 7.80026 -2.011232 -8.147817 1.8541515 2.6726248 -5.654277 2.55615 -9.768722 1.8350254 -4.839156 -8.918181 6.001734 -14.2542515 0.8774185 -4.3109407 2.6188087 -3.2530384 9.568611 1.4955425 -3.7718866 -0.14055726 15.125998 12.156039 -12.226886 7.857322 12.378399 5.3287716 0.36829537 -12.744664 -15.020393 -7.534187 10.406568 9.382414 -8.055183 9.947734 0.78150135 6.5829525 1.2242725 -0.5773531 -0.14903976 10.3541355 -6.1917105 1.9512267 -6.5876007 1.844213 5.0958233 1.0081029 5.220702	Oil red O is a bis(azo) compound that is 2-naphthol substituted at position 1 by a {4-[(2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections and for staining of protein bound lipids in paraffin sections. It has a role as a histological dye. It is a member of azobenzenes, a bis(azo) compound and a member of naphthols. It derives from a 2-naphthol.
91825713	-0.10862458 6.1590495 -0.0788934 -5.250685 2.3684492 -6.942771 -7.2732983 5.5544324 -6.6275287 3.6351013 9.339186 -7.8158774 5.8041644 8.284048 5.257867 -4.343034 3.1561975 1.7517183 -9.459205 5.783425 -6.977608 -3.278761 -2.0047054 -10.980118 -1.6175039 1.0016178 3.434554 10.4317045 -5.32857 -4.7001333 -2.600674 -2.736078 3.4687002 3.153523 2.7582 6.5353303 4.6332116 4.3566093 0.097810715 2.492202 -1.6762947 -1.0733339 1.2045751 -4.8733077 -1.9079136 -0.8951026 8.02816 -3.2360516 -1.308819 3.306345 7.0688763 0.7999854 2.0383418 4.309609 -1.3903347 -3.5803568 -2.6844025 -3.7356906 -4.0846267 0.46814233 -2.6460361 1.4588294 0.04662753 2.6059558 -0.50520205 4.497775 -3.4118161 0.5611925 0.42224297 -0.49538165 2.1867414 2.2297235 -4.8547134 0.30946395 -3.7391098 -2.4783645 -5.8263416 6.57857 7.686693 10.191983 0.80792373 -3.917654 1.7839135 1.94501 -2.4855807 -2.8622203 -0.31220052 -2.0924377 7.1802855 -1.3251326 -1.2782948 -3.7808547 1.6799363 1.2902746 0.73547447 0.8203142 -0.22473276 -1.219248 -7.9693813 1.3325045 -0.022893429 -2.969959 -7.205036 -3.4622724 3.1853023 1.5680282 2.4988093 -5.461682 2.7725565 2.0455036 -3.1626072 -5.0562344 -7.9349627 -3.4125538 7.470231 -5.6187816 5.519022 2.4298568 1.1373249 8.972461 4.868899 -1.4918897 -5.916044 -2.845453 9.103462 -9.965646 6.705334 5.6715026 0.34494853 3.1142154 8.142906 -1.3947837 -9.398349 3.1330018 7.134683 2.6496077 -2.686706 -7.4059653 6.139365 7.1163855 -3.406931 0.112683594 1.7108908 5.563785 10.324215 -10.178293 -1.568521 3.4110103 -7.523573 2.8699734 7.553564 -3.3932967 -14.375586 0.9029874 -1.6724721 -1.351661 4.576223 1.0565993 3.3403242 -8.315185 -3.5451088 1.9572295 -2.9946923 -6.0825796 8.827923 -2.491005 8.314552 6.4147725 -3.190737 -2.8913765 -2.3868103 1.7934024 5.701616 -0.67667985 2.5584013 -3.4509723 6.4532485 0.0033409 -7.965583 -3.3282993 10.523022 -2.7025352 -5.874051 -2.0936635 5.4207163 -1.7430339 -8.063251 2.37251 -1.5070618 0.24547814 9.978591 2.0253944 -0.9373503 -2.3086412 -4.81637 1.1967647 4.7861595 -1.6056317 1.0374947 -1.3795981 -0.23141861 -10.427933 3.8615716 3.1194437 -1.6804816 -0.26181906 0.8088654 -1.5762258 8.533886 2.7846475 -2.8997898 9.3184185 4.8876452 -0.67791593 6.142918 -0.11914397 -3.8787572 1.6092196 -0.5577699 -3.7113407 2.411799 -6.076419 -9.430266 -1.6077913 -9.41332 2.0995295 6.5402646 -2.498368 1.0148084 -2.5316327 0.26946655 8.916282 1.2292889 -3.4186502 -1.8709353 -2.0656643 -0.35208875 -1.0227288 1.1151129 1.1869394 2.4357023 -4.701323 -1.6856799 -1.6484216 0.94935036 -1.8881401 2.0418606 0.9318386 -4.8153896 5.9033017 3.376376 7.2325015 4.340544 0.7655579 -6.20938 -2.490862 6.1839576 -7.400948 0.8323483 -7.0788684 1.3857887 -4.722731 -7.884038 1.0201519 -7.941496 2.3057392 1.183921 1.6108904 3.4521298 3.6091247 1.979347 -2.3590794 1.6891421 8.788146 8.38161 -5.039921 4.004056 7.0792174 1.3343889 -0.99708974 -8.722346 -7.363469 -7.138834 6.3369594 6.315004 -2.885536 5.127278 0.3313645 6.6595 0.16105753 2.7853093 2.0655382 6.183204 -4.064036 1.8194513 -3.6251602 1.3105209 1.0634116 3.0806227 3.5659716	Panobinostat(1+) is an organic cation obtained by protonation of the secondary amino function of panobinostat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a panobinostat.
14159819	-1.9279755 4.0220585 -3.2201731 -2.4336083 -1.8406254 -5.1910295 -3.8013668 2.16281 -0.19241922 -0.12032716 5.4422917 -6.741232 0.22552386 8.711272 3.4311302 -1.5292532 2.9674428 1.6990217 -9.434713 2.932146 -3.3162386 -4.4336743 0.17610657 -3.8981588 0.25673336 -1.2985493 -1.2355533 6.7920794 -2.232157 -3.8496537 -0.6019023 -0.298041 2.0356221 3.2222154 2.1523056 4.864408 -0.22395073 1.1623348 0.4148525 -1.3267413 0.111109436 0.3484575 -0.81184566 -6.371462 0.2700537 -2.2207272 6.529257 -2.9382014 1.1773148 4.3916917 5.770751 0.58573335 1.9292536 4.628504 -1.80845 1.19375 -3.2331333 -3.8541327 -1.7915069 -1.1160362 -2.8156013 -1.6035355 -1.4200333 1.7168422 -2.374498 0.92410797 2.0620122 3.4309099 -2.8400686 4.903785 2.451223 0.437608 -1.3451076 -0.69740623 -1.948294 -3.6551056 -5.5834737 8.646572 7.582843 8.736429 -0.43122208 -3.3301845 1.2716538 1.3832905 -0.020689398 -1.0891294 0.9322609 -2.9743893 8.24249 -3.6120183 -1.6188605 -5.4762607 -1.3888363 0.1921677 0.6352697 2.5036635 1.4050868 0.48487702 -3.7931452 0.95173436 -1.1599638 -5.460969 -6.1227846 -2.4465766 5.5888915 -0.0036404282 -0.62006795 -1.4720993 1.0118214 -0.7830705 -3.4751174 -3.8661582 -3.2551053 -0.85089314 5.768942 -2.129108 0.44595683 -0.93374175 2.8202922 6.1443768 3.7032442 0.010642208 -5.699736 -1.5999794 6.650626 -5.0655212 5.3843946 4.3256235 -2.5612166 1.7508333 4.1203527 0.527455 -7.1573544 0.045727648 8.76998 3.801884 -1.6972632 -3.2998362 2.8242686 7.220939 -3.701383 -1.452046 -3.2007616 4.083563 7.707794 -5.157237 -2.583984 0.97328866 -5.3768344 0.036647208 7.209502 -3.6625855 -12.803503 3.4757142 -1.1458116 -0.09691782 4.711337 1.159636 -1.8007913 -6.5843205 -0.16265683 1.4191986 -2.7608 -2.378627 6.0850806 -2.3873327 8.994537 3.124799 -0.98688823 -3.7971709 -0.83794385 1.6363127 4.527119 -2.6910229 -0.25106874 -1.8594697 4.5239477 0.51694083 -2.9652057 2.1839895 3.1478648 -2.0751882 -6.31518 -2.716237 1.6177872 -0.93185246 -5.46104 5.4104505 0.12708917 -0.39293122 3.1751003 1.0319594 1.0126848 -1.1504328 -5.1874275 -2.374254 3.6748724 -1.5246993 -1.223284 -0.87008154 0.6788966 -7.1014113 1.7125703 3.093384 0.61644965 1.7745227 -0.67489296 -3.7262719 4.4761806 -0.011307031 0.52816856 6.7286086 1.1442106 2.2401237 2.6838386 1.181619 -0.37768686 4.3359957 -0.5130631 -2.4111044 0.820749 -6.936308 -2.7806206 -1.2764902 -5.479704 -0.95364654 6.2310715 -3.0444036 2.0350752 -4.4231944 3.6628442 7.719956 3.5777874 -2.4734163 -1.4419518 -1.7908074 -1.6801356 0.37763306 0.75843036 -3.0041933 -1.0226915 -6.435135 -5.1795096 0.05958766 1.9716667 -2.798136 3.223559 -1.0512271 -3.121357 0.12523936 2.996128 4.9914083 3.729651 -0.055465803 -2.2702863 -0.8705171 3.2742243 -4.0502367 1.6920888 -4.821517 0.45598763 -4.96547 -5.22079 3.484178 -4.2302847 0.61524004 1.9577994 1.2958077 1.1825349 2.9700265 3.1776903 -2.0781617 -0.75579846 8.1571665 9.029123 -0.3586314 3.9805186 3.0785575 1.615313 -1.8454833 -8.773117 -5.7608185 -4.310306 7.0241303 5.8888235 -4.0331206 1.0165042 0.1567117 6.844827 1.7652947 0.17748071 0.9019194 6.5519156 -3.4634295 1.8671873 -5.316347 2.2833548 -0.44013554 1.4076817 4.899164	5-hydroxy-2-(1'-hydroxyethyl)naphtho[2,3-b]furan-4,9-dione is a naphthofuran that is naphtho[2,3-b]furan-4,9-dione substituted by a hydroxy group at position 5 and a 1-hydroxyethyl group at position 2 (the S stereoisomer). Isolated from Tabebuia impetiginosa and Tabebuia avellanedae, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a naphthofuran, a member of phenols, a secondary alcohol and a member of p-quinones.
70678779	-15.345259 35.802597 18.295965 -3.2315798 3.349369 -100.452034 12.586131 -3.9589734 61.759773 21.51788 -3.0424404 -23.301239 -51.73679 36.967056 28.436441 -13.200616 29.049854 -45.117416 -124.00744 57.98572 -31.047997 -78.49664 -56.28196 -23.161936 -47.427 12.266364 11.067803 32.30469 9.375825 -31.2831 13.125378 -9.240105 13.72076 44.88361 89.14937 -1.5893085 -26.11607 53.20987 9.755674 -0.33168113 -56.245167 21.503387 -11.442103 3.9386487 -14.458292 -2.7884755 -6.1620708 34.631397 -3.3292382 108.6078 36.62865 -16.877256 52.37767 5.5500293 81.184784 2.6235797 -21.536367 51.26954 -20.554722 -8.832264 21.824234 -36.707848 3.8992684 29.306255 -31.848892 -0.2776276 23.074942 22.21011 -2.2634673 -39.927513 1.9411904 22.354136 -56.23985 24.316204 0.26252073 -34.799477 -90.43583 58.1812 -3.3617287 15.11329 -52.646023 -34.995853 -26.856417 16.147966 29.556604 -12.9451065 44.591274 11.425229 40.309113 -18.452848 -8.807685 -0.6307807 -2.6419709 17.428741 -11.298806 -25.162083 42.920464 14.943087 4.6186256 -20.39193 50.976696 -7.2919674 -69.04913 -1.9302623 48.724422 23.11626 -6.9284735 2.9940925 6.5228786 26.69363 -38.92527 33.31358 19.510931 -9.33325 74.917755 -49.050903 -20.483992 27.490007 53.291656 39.604866 47.58077 18.64684 -56.150185 -19.097578 34.57119 -103.406105 86.08471 39.553486 -65.810074 40.987766 -0.8696178 19.390297 -65.46674 87.09055 108.77739 24.234459 25.530334 -18.782166 77.18654 71.88603 -42.863594 -2.1485362 16.63369 20.924309 110.58938 -37.035152 -39.220547 83.246346 -65.96843 10.495135 44.067173 22.583637 -47.832558 21.281815 -1.3810202 28.216951 93.75137 50.245537 100.3268 -23.897423 -94.42236 6.711182 -43.88851 -0.7802285 29.928988 -12.49484 142.50839 41.308254 -57.830547 -1.7611369 42.750813 59.34651 39.505394 -9.818986 -17.09492 2.0304854 63.459335 64.06896 -16.231865 -11.232949 -56.520435 12.199989 -50.450428 0.7571667 4.2901073 -20.54427 12.839999 -39.921856 18.182575 -4.939055 32.36806 27.615639 13.758281 35.120407 7.107314 34.299026 8.430848 3.717184 11.584802 12.783799 5.0144987 -7.5814977 28.549343 71.32369 27.267439 -4.123786 -13.461372 4.484723 -3.5490692 40.64157 9.897052 -15.891016 -39.73726 -21.885212 -27.637146 43.645878 -8.540728 1.5229723 21.941486 -30.105791 -11.929609 -5.112492 -1.7986708 47.201714 -21.244799 -49.40557 -50.554718 16.303366 24.608307 25.476376 0.019839332 13.600315 14.943451 6.228471 -12.524047 7.7087584 55.34577 -5.1493664 -72.211426 -32.902462 -16.477552 -5.8152456 -2.9121978 -13.151935 43.239555 13.13649 10.019377 -37.508694 -12.750105 -14.263082 17.87729 16.699203 -33.085888 31.6936 32.68288 44.06304 0.5855226 -74.860405 -31.789272 22.053013 -38.70838 -30.188187 11.366966 -7.9953437 10.971922 -20.032534 35.02546 28.943762 52.373405 -10.530096 5.7654986 -0.47993645 6.87916 4.301555 77.41177 68.694046 -9.6627445 -34.318207 37.506897 33.846115 0.73348063 -16.050768 12.512417 4.728294 49.10071 -45.33114 -31.258049 -22.201065 62.927025 16.848911 23.74792 -31.458118 88.22799 -9.789563 21.596548 -75.93337 -14.345516 -21.146004 40.86729 18.385761	Alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is an amino oligosaccharide comprising 4 fucose, 2 galactose, 4 N-acetyl glucosamine and 3 mannose residues arranged as two alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man brached chains linked (1->3) and (1->6)to a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc trisaccaride chain. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide.
25203805	4.7920837 6.8827567 1.0613976 -2.0181353 -4.0564218 -5.768719 -8.254159 -3.5682256 -1.5398163 4.371106 8.683167 -5.4450984 2.3378627 8.8417845 3.7793927 1.0987166 8.689374 1.7726994 -5.7569256 6.6220455 -2.3248384 -3.6967952 -4.3253865 -3.5243208 -3.702188 -0.7972799 -2.1977339 8.619192 -3.48858 -4.67527 1.0865859 -3.2294412 0.018798053 6.8109136 4.419411 -0.5111265 -1.9456093 6.9159474 -0.6531141 -2.5144749 -2.9091809 3.4492776 6.835821 -6.714181 2.752454 -5.992068 2.3663876 -2.2869577 -1.7735357 1.7772894 8.462035 -6.454152 3.783412 2.874588 -1.01997 4.9082794 -3.176826 1.4348321 -4.4451933 -0.77774656 3.5810876 -3.7480826 -6.327032 12.968805 -0.5167692 -3.2310257 -0.15094212 1.0999846 0.25568888 1.2215667 -4.364715 0.5634408 -4.1737776 -0.75541604 3.4428768 -3.209972 -3.9357545 11.9594965 6.338141 9.359385 1.8120565 -3.3532805 -0.82323396 8.718915 1.2413638 -6.9735546 0.51137006 -4.895029 12.124847 -2.6390872 3.2032356 -1.6907536 -2.4492903 1.8567436 -0.6663105 7.66148 -0.5314424 1.0541223 -5.189848 -1.2733912 -0.40462142 -7.756289 -7.5150986 -0.3493689 5.036755 4.5699263 1.248625 -11.969162 -3.065185 8.359263 -3.1612093 -1.391797 -2.0936077 -0.1878623 10.991738 -1.5572422 0.81310886 -0.7905971 4.265335 3.9229243 2.4346817 0.519033 -6.264584 0.13623813 11.9241905 -12.395962 9.1383705 2.9758966 1.791354 7.6189475 2.541996 -0.97656226 -10.214685 3.6117377 10.041639 5.4723506 1.8061243 1.0305831 5.56206 6.6300087 -4.1272087 0.41562608 0.32861862 0.0113993585 5.8051267 -5.6851234 -5.4899325 3.7090988 -1.829918 3.242107 0.29311615 -0.429742 -11.0188465 1.3655705 0.7601567 1.4183576 3.5747454 3.3678162 5.2470636 -4.7420416 -3.8093626 0.14863385 -5.969549 -2.2302742 0.54554516 -2.1676047 12.116841 6.23317 -8.965954 -2.371807 0.8293391 5.9769506 3.1585445 -0.92424285 0.9187729 -0.9576224 2.613718 5.5331163 -5.2310047 2.8423722 -1.0737661 2.9668305 -8.133758 -3.623417 6.2545123 -3.692964 -9.715867 6.3907547 0.38720682 2.3326435 8.244691 3.0237203 0.94302636 -3.9753847 -0.84807545 -0.9622126 9.577474 -1.6007397 2.2238185 2.4224253 4.2308497 -3.6302133 4.1744394 5.881113 4.4438834 2.9982965 3.3079023 -0.5844168 3.601702 7.4671617 -2.5761223 2.8972764 0.46247327 -4.935177 6.5644174 0.281063 -1.8291366 -0.2480959 1.2313476 0.7652672 8.595416 -9.674354 -2.8212926 -3.3551762 -6.7691536 -5.8269997 2.6220884 -2.1284738 3.3277776 0.93142146 4.981342 7.1658545 3.666117 -4.3368936 1.7150667 2.7355294 -0.7413963 1.6926167 -3.3405974 -4.6701074 1.4701172 -4.5810795 -4.183152 1.7744056 -6.99326 -5.58521 1.104862 2.3780901 -5.0670624 -1.8698812 2.5900652 4.0386825 3.5950027 -0.88686687 0.51414585 3.6277974 1.8022109 -4.9585986 1.8816764 -4.499061 -4.9459643 -1.5929165 -7.981413 0.41780633 -5.893799 -3.5628362 -1.5327241 -1.6568537 4.7968593 1.1715972 2.7262528 -4.81601 -2.7079399 11.365389 8.776437 -5.6116247 1.3576727 6.2503276 -1.9700787 -4.91515 -11.785855 -6.762008 -9.799444 6.291198 5.240692 -4.1754665 -0.79744077 0.36650276 5.7515745 0.09146613 4.063364 0.51926476 14.609428 -1.4120562 1.1347083 -7.6950903 2.3744977 -4.8467894 2.033817 7.722957	3-hydroxy-16-methoxy-2,3-dihydrotabersoninium is an indole alkaloid cation that is the conjugate acid of 3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a 3-hydroxy-16-methoxy-2,3-dihydrotabersonine.
3776755	5.1306496 2.9281607 0.8191298 -1.011447 -2.791875 -0.2289739 -1.6837918 -0.3674817 0.69524926 3.5190184 3.294626 -0.050174914 -0.7122364 3.3110852 -0.49319345 2.7182848 4.9437776 -0.06885933 -2.804899 4.4974174 -1.8958108 -2.601176 -5.2725487 0.13858578 -3.2979631 1.468852 0.733809 4.4717274 1.1420381 -1.7267212 1.5133662 -0.898758 -0.8366393 3.770992 5.441508 -2.4703896 -0.52199554 3.4243238 -1.3908092 -2.5206263 -3.9007308 1.7378534 4.9496446 0.65354335 -0.44149244 0.3402252 0.5724521 -0.18592538 -2.9221299 2.0548415 3.0584261 -5.1841345 2.0289805 -0.60260415 1.394868 2.0638943 -1.2247256 3.724801 -2.8365514 0.28885898 3.988833 -0.39923146 -1.9143509 8.399955 -1.9325022 -3.0986538 -0.18579064 1.1577933 0.93832403 -2.9321246 -3.3601878 1.0521189 -2.0954158 -0.67619574 2.01631 -0.38150537 -1.7702003 3.8986726 2.4113204 2.514945 -2.4483185 -1.1591798 0.80745196 4.127755 0.19593462 -3.8720124 2.5207257 -3.7557383 4.2572117 -1.433047 2.9656107 1.0429275 -2.7366998 0.09434017 -3.337229 3.3076322 -1.0962154 -1.4308639 -2.1259031 -4.001067 1.4430736 -2.909459 -3.4241273 -0.8946341 5.3430367 2.6087565 -2.7520742 -3.3282428 -3.4954548 5.417481 -2.3642418 0.52384037 4.8186107 0.81932545 5.6759605 -3.0685294 0.2858431 -0.040010132 4.2602096 0.7952621 0.92858374 1.6290154 -3.4932475 -0.4671792 4.6864963 -4.9483066 3.0614948 1.493671 -1.2815897 2.6858635 0.78294253 0.8772523 -6.825494 2.806389 4.0733237 0.2160165 3.7051902 -0.22496104 1.8759576 3.006028 -0.43498492 0.5024879 1.5462152 1.4144244 0.73948437 0.8486209 -3.6128118 4.584159 -0.87495023 1.8664516 -1.1389728 3.235546 -2.9435408 -1.5901425 1.4515318 -0.6777076 4.3753386 2.3586688 1.1014676 -0.8351253 -4.6821632 -2.4585524 -3.3230677 1.3143914 -4.2070737 -2.3571267 4.9926195 2.9270353 -5.58217 -1.9059851 -1.2772651 0.17383614 0.9604436 -1.5633528 -0.4936911 0.07127676 1.3415511 3.8171258 1.1035247 2.314122 -1.3813162 1.1587226 -1.3174086 2.0035336 1.2822424 -1.3458756 -0.74468565 -1.4178174 1.6163452 0.4333371 2.6595917 3.1439085 0.03251552 -1.9497424 0.43559116 3.4057546 1.3853002 -0.298285 1.7686528 3.3949955 2.974235 3.086516 1.7728179 2.1406932 4.005144 1.5995001 1.4878697 -0.84335935 0.20266312 3.5551283 2.024452 -0.55211866 -2.727037 -1.4299904 1.7693673 1.4873985 1.3135318 -1.9620118 -1.5472994 0.44988734 2.144182 -3.602127 0.21182227 -0.12988195 -2.5313475 -3.7535038 -3.193688 -0.13815953 0.5335872 2.8393965 0.6094385 -0.3892896 2.3665218 1.1200012 1.1106893 2.290329 0.5914644 1.5089707 -1.2080843 -3.0335903 -0.3518911 -2.2740126 -2.0785546 1.2468673 -3.0166292 -2.4566457 -0.9013165 2.1135287 -2.1990752 -2.6221292 1.5679399 -0.408064 1.3840775 1.4427105 1.7512732 3.028617 1.4950835 -4.6605954 -0.027503952 -0.30182374 -2.8833327 1.3038942 -2.5252094 -1.1812345 -3.3572657 -2.9567618 0.7979369 -1.9444108 3.7018015 0.70277315 -0.44128674 0.81090903 -1.1705184 0.5640744 4.135387 -1.749728 0.36735147 -1.6221013 -2.667889 -2.6868207 -1.9477742 -3.6035717 -2.090281 1.2774633 -0.10043207 -5.2787824 -4.7510576 -0.54589593 2.7485602 0.47167942 -0.3102878 -4.477951 6.1086125 0.30989212 -0.8120569 -4.5690737 0.6270241 -2.276741 0.831608 2.9841301	Adamantan-1-aminium is an ammonium ion derivative and a member of adamantanes. It is a conjugate acid of an amantadine. It derives from a hydride of an adamantane.
185465	6.0264773 5.990638 0.9989264 -4.263942 -6.50218 -5.9986463 -3.4261374 -2.3655725 7.0783186 10.402225 10.971608 -10.259247 -6.567326 17.125347 6.448388 0.845519 19.705387 -6.042837 -15.269902 6.8751473 -3.5326242 -20.327847 -9.911781 2.1289613 -11.659407 5.710547 -0.03556802 17.457842 0.92807794 -10.369576 3.6895645 1.8697981 -1.7877557 9.328761 16.357025 -1.1412129 -3.3458714 7.8736687 -8.044237 -0.9979645 -10.484569 6.402133 18.8915 -5.5178533 -4.440291 -0.9401009 0.38603848 0.98484486 -2.3240547 8.122053 8.049172 -9.677079 8.095844 -0.1710889 4.7486773 14.254738 -1.7706286 13.495405 -2.8439562 -2.4053955 11.879102 -10.227401 -3.7637413 18.78728 -6.967308 -7.242852 3.86572 6.820462 0.15988234 -8.060214 -9.1389 2.1161444 -13.020048 -1.0123302 7.190562 -6.178 -1.3389077 14.035829 4.5633807 5.5807757 -3.9969692 -2.132205 -3.0445256 9.426743 3.7940412 -5.906299 5.7146907 -7.0423365 13.134966 -3.1055145 6.588623 -2.287765 -4.9439697 2.248702 0.030403279 6.959886 2.6209457 8.061048 -8.940585 -5.416196 4.264363 -13.102303 -8.944812 3.0816314 9.889904 9.474661 -8.528745 -10.6025305 -3.7274237 11.845197 -12.915373 9.534953 6.7655106 -2.6141727 12.359429 -9.200625 -0.625044 -2.9701068 8.781799 12.687541 5.931671 5.848117 -6.481001 -2.5327141 12.519277 -17.351234 11.259253 4.526758 -7.4479017 11.436926 -0.10281461 2.6318192 -13.155655 4.3370357 15.908057 7.764039 5.290183 1.74378 15.464775 12.112368 -10.063321 1.1701736 2.637323 4.4480495 6.8202996 -10.75754 -11.861681 7.8338585 -7.742792 -0.5097037 -4.8107696 -2.3868504 -11.036053 4.8494687 6.707814 -0.67272973 8.818388 7.606275 12.979815 -7.4128695 -6.8793135 2.9151497 -7.0429134 -3.5146008 -14.960269 2.2141354 17.494902 3.7458768 -11.180486 -6.0647106 5.269808 11.5494995 1.4740143 0.68406665 -4.419863 -4.5675545 -0.96310663 9.946811 -3.1333225 2.84436 -9.139696 4.7618656 -11.903929 -0.40395924 7.0207973 -0.4114535 -8.296018 1.8334316 3.573773 1.3304305 10.809551 7.154337 4.919917 -7.1275206 8.30444 1.9408195 9.909519 -2.4225516 2.341108 4.6816554 5.8627443 3.605813 7.1052537 13.232751 5.0639386 4.1270366 8.263289 -0.79138637 5.2913604 9.093753 1.5031153 0.34129894 -11.655392 -10.919802 2.4690256 2.7905407 -0.3431883 -0.044527836 3.0139248 1.8899508 6.6885266 -9.098916 -5.884404 1.6121913 0.6624282 -14.391381 -5.285961 4.7294106 4.007768 8.95731 -0.20301746 2.6614144 4.3181143 -4.0767694 0.34413314 2.4904716 6.48418 -0.28110585 -7.0099926 -14.78424 -7.753993 1.8576787 -8.282178 3.4751284 -5.584528 -1.9239894 -2.2723365 7.4685917 -4.828946 -8.035789 0.96139455 2.3343549 -7.2533402 3.1891904 3.0810525 13.061893 5.8745832 -6.697922 1.7257035 1.9095426 -13.367552 1.3727136 -6.5291 0.57561207 -3.2649612 -7.401288 5.8815403 -0.13865383 7.0157843 -6.0718613 2.9352815 -1.6711215 -5.8758273 13.422027 10.55787 2.976451 -3.0216007 3.6125224 -1.407872 -5.3844295 -13.046921 -4.194632 0.09775431 0.66875994 0.21111298 -8.199636 -16.162613 0.17943953 14.075568 7.289174 7.371811 -5.2951317 22.248642 6.917229 -6.7888336 -19.777525 2.8889887 -4.9939404 6.0039077 9.0164	Barringtogenol C is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3, 16, 21, 22 and 28 (the 3beta,16alpha,21beta,22alpha stereoisomer). It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a pentol and a sapogenin. It derives from a hydride of an oleanane.
440920	-0.65532184 2.2966821 -0.6396002 -3.0197506 0.8749014 -2.933607 -1.9435273 2.5930552 -1.6921966 1.8265479 1.1227884 -3.9589248 1.4465415 -2.8723845 -2.343589 -3.5174932 0.8687691 0.7423812 -7.1433005 2.9171898 -2.0138488 -3.1729324 -2.8779695 -6.1467395 -1.406562 3.2167578 1.8055856 1.903709 -3.2595727 -5.6553454 -0.29565263 -2.014616 0.8401409 4.7762156 3.118922 1.8049337 -1.0980031 5.283239 1.0574818 3.7326026 -2.0000799 -1.6341914 -1.0352155 -0.7799351 -6.532702 0.3470718 -0.6916522 1.5463642 -2.7822807 2.0525901 3.6523614 1.9049852 0.9941208 3.0987697 0.9516851 -1.0938195 1.9503549 0.118819065 0.65312105 -3.004034 -1.4276531 -3.0626678 3.5967813 4.7808623 -1.4671288 1.964329 2.3456495 0.41663235 -0.3297675 2.3535461 1.5934011 3.1960049 -4.272267 0.5590104 -3.8933594 -0.27618828 -1.9879361 0.08040154 1.0820543 4.1037374 -3.804487 -2.6643696 -1.836619 5.404906 1.1470633 -2.3927946 0.11866688 2.4051602 4.1808033 -0.16643544 -1.0603195 -0.05581616 -0.45241433 3.0486512 0.046693206 0.112208456 1.3462234 -2.0560193 -1.397768 2.5060577 3.1216037 2.849537 -1.6339402 -0.9850249 -2.5245032 0.5310312 0.070705384 0.40195534 -0.98683584 3.7174523 -2.4447503 -0.82699263 -3.7506554 -0.99742067 1.066756 -0.66253513 0.7666883 2.686293 0.7122577 4.450672 2.344621 -1.2559419 -2.926539 -0.513852 1.1660869 -3.2780519 5.22039 4.0266333 -0.36835328 2.2928848 5.0502305 -1.539085 -2.038378 2.4542568 4.0208325 -1.5669341 -1.4757953 0.012307167 7.5854096 0.18124287 -0.4990751 0.4259457 3.38096 3.5589385 5.354885 -6.290153 -3.651573 4.6084228 -4.515474 1.0821968 1.6381675 -1.4538062 -1.7056146 2.240442 -0.3566128 1.476775 3.9537117 4.2135525 3.6674147 -0.57135934 -4.470725 0.16783984 -1.2508193 -2.3543773 2.2415633 -4.098107 5.5886025 3.247398 -1.9404414 -0.023968063 -1.8024285 2.3968923 1.9432389 -1.3997256 0.54084617 -1.9607141 7.879492 2.5492542 -6.7117376 -6.780648 3.3564873 -1.3852234 -2.4968998 0.5016224 4.480534 3.5756445 -2.2974653 -0.50925374 2.5587382 2.6961164 5.4885917 4.5202656 -0.61888117 -2.450519 -2.2383835 0.7105388 1.0239578 3.1089337 2.9797626 -1.8853096 -3.1682627 -1.4174287 1.8736614 1.8587974 -0.5692832 -2.6521401 1.2546015 0.7544655 2.352509 1.208927 -0.03726463 2.4278479 0.8430116 -1.6863208 3.2820137 1.7787973 -4.4626126 0.750212 4.0982585 0.54197925 0.041986316 3.4143374 -2.958028 1.8851136 -6.4804554 1.6322035 -3.0176592 1.5045185 -2.838463 3.354022 -1.1040477 3.2873647 -4.814293 -2.7216034 0.714134 1.7584877 2.8991776 0.044297025 -0.8807041 -0.79381233 2.464745 -0.9146695 0.51794547 -0.6244497 0.7518401 -2.112579 0.75300217 -2.3434262 -2.913298 2.3635635 4.4712906 1.3894781 1.12831 1.7718015 -1.7730606 -0.03686642 5.1485143 -5.0322757 0.7154129 -1.9509063 0.010077845 -4.164562 -1.33012 -2.1384737 2.6909256 -0.5116479 4.5086193 2.026882 4.4496326 -3.5217073 -1.7310656 0.25526628 3.340789 5.2391906 4.924887 0.2717335 -1.3519183 1.1098132 -0.74869335 -1.872757 -4.273212 -1.8098781 -1.8020538 -0.46070975 4.532576 -0.0627186 0.2937178 -0.11191298 3.0027766 -0.2633291 7.107103 -0.27863324 3.74999 -0.42663437 -0.028858148 -5.3617716 1.5451511 1.9001479 4.361526 3.034197	Gamma-glutamyl-beta-aminopropiononitrile is a nitrile that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 2-cyanoethyl group. It has a role as a mouse metabolite. It is a non-proteinogenic L-alpha-amino acid, a L-glutamine derivative, an aliphatic nitrile and a secondary carboxamide. It derives from a beta-aminopropionitrile.
5282818	5.0106125 5.369978 1.259391 -6.0570426 -0.5105599 -4.273344 -4.4368157 4.213082 -7.409204 5.575262 8.087597 -5.97108 4.505581 0.46217653 0.6954216 -5.480558 3.9373558 5.095904 -10.529669 1.5739095 -2.0140212 -3.7560792 -0.3462178 -9.161429 -3.8887992 3.733121 3.5383387 8.9692745 -4.984329 -6.2360516 -0.5303588 -2.896832 -1.8498679 4.9251504 9.694522 6.3504467 -1.27513 7.513237 0.8083447 4.6981 0.39344525 -5.6491637 -0.21750276 -0.9534741 -6.671986 3.766165 -1.3614503 1.5876856 -1.5369982 1.5207227 5.5282817 4.747675 4.0459814 5.202486 0.28189301 -4.9027286 -1.7056487 -0.415398 2.4207978 -4.0097303 0.37770283 -6.7723956 -0.93163955 9.332727 3.4464154 1.1540649 1.1689264 -0.91186184 4.7036233 -5.842887 4.321081 -1.9985756 -4.984871 2.0673666 -1.6689554 0.6650526 -3.0671825 6.112711 2.5014658 3.0660093 -3.9842138 0.30460915 0.67032033 8.950254 1.1018715 -0.7159219 -2.1004608 -0.08291514 9.059676 -4.834178 3.1460373 4.677455 6.4598103 -1.0611227 -0.8723252 -0.12282084 -0.3771767 -0.30376476 1.7286103 3.9673157 3.5770216 1.559211 -4.9419627 -1.0785974 -6.0048995 6.107697 -0.58455044 1.0900348 3.662402 5.164647 -3.408149 2.4965718 -8.5195675 -4.1093497 -1.2412075 -0.28107846 -4.0710797 6.0400147 4.6941767 8.707562 10.285813 0.3799185 1.7124897 0.7754411 5.201318 -13.879545 6.517938 8.610404 -1.5147688 6.3118215 8.368765 -5.11698 -3.8846307 3.1352365 6.368085 -4.1601524 2.5325854 1.2297678 11.379265 2.833048 -3.6975634 1.1030737 2.0151405 3.800707 7.8373413 -13.295118 -5.0733476 7.639076 -6.619004 -1.1224432 -0.90887105 -1.5364263 -7.19133 3.222693 -0.4610768 -0.31443936 1.2196574 7.7756405 12.391261 -0.9516597 -9.991541 5.1883497 -1.5720459 -4.7352 7.5791235 0.18264331 3.5759568 9.992329 -3.304258 4.7642016 1.3640504 8.070559 -0.9492773 3.2053719 -2.7208896 2.3373396 11.140192 2.9970143 -7.0741863 -6.0450225 2.7255766 1.0323675 -5.688317 -0.3530432 5.5099163 3.9534607 -4.3952646 -0.65223986 1.9949132 5.683755 2.5213351 10.569888 0.32231003 -2.4873614 2.5994656 3.9850972 5.275215 3.6483564 5.8976526 2.270779 -1.2475342 1.4954729 1.3349601 0.8144722 0.43569037 -5.3458705 1.577955 -3.068451 2.6805742 -1.2297252 -2.7568884 2.6192935 5.9674506 -7.5267277 4.4143515 -4.1579714 -1.8937765 -4.7749615 6.616023 -2.990614 -2.805119 8.2988 -5.4437356 3.7754526 -13.102631 3.5770345 -5.439267 -0.053809315 -3.488941 4.9318295 2.2785003 2.0288658 -1.145825 -3.3746104 1.1210951 -0.80276716 5.903131 -2.764083 -4.5658545 -5.221756 -3.4243963 -1.9474399 1.2902219 -2.5555594 -0.051610336 4.6213126 -0.3386945 -0.2363394 -3.8987951 7.553065 6.026357 0.16253132 -0.45843095 1.1732085 1.8103056 -4.272508 7.5574484 -3.0237517 -7.126811 -5.3909354 2.9137468 -6.065028 -2.7390075 -3.2218635 1.982799 2.27167 5.644778 -4.094221 6.713171 -1.7608701 -4.5605464 -3.1021075 1.7064478 2.4860146 -1.3588575 9.51838 -2.0865786 1.0972588 5.2053227 -4.257205 -7.1704564 4.036026 -3.403017 -0.11166543 6.1852565 4.570317 1.7420645 -1.4107947 6.4447794 6.617449 6.5105767 2.0108542 3.1761637 0.17365974 1.9813445 -2.4758465 2.5278795 1.8491975 3.8817296 3.6594908	(8E,10E,12Z)-octadecatrienoic acid is a conjugated linolenic acid having three double bonds located at positions 8, 10 and 12 (the 8E,10E,12Z-geoisomer) It has a role as a plant metabolite. It is an omega-6 fatty acid and a conjugated linolenic acid.
25243996	9.500455 20.363045 7.732129 -11.817845 8.208062 -26.079348 -5.0514407 19.990425 2.1116936 14.98197 19.522882 -18.505545 -1.0233829 3.7663934 3.894854 -13.444171 3.6694894 2.810821 -34.752193 10.5371 -24.278938 -21.08823 -17.939554 -24.699198 -17.134518 13.107191 4.748775 21.425611 -11.826801 -18.385653 -1.0708528 -6.3023086 2.1399992 18.3939 21.29434 11.807042 0.30805632 28.345703 -1.6156092 11.056177 -15.66444 -6.52353 -3.521089 -9.042798 -23.203957 1.2484347 6.319429 1.2442591 -4.6700816 11.169112 26.559355 1.2065853 16.972479 14.111766 21.301409 -10.101757 4.292694 -3.778398 -8.195093 -12.867267 4.3265576 -18.397747 9.087079 19.883558 1.2969595 -0.47675413 6.7207537 0.90999293 7.466289 0.75762403 0.5839736 5.848545 -21.733706 11.061352 -3.2676806 2.0033712 -19.088186 9.919017 6.724554 6.5598726 -12.689163 -13.150606 -1.5096142 11.575745 4.4278874 -2.68248 14.18154 10.774395 22.247345 -11.902054 -2.4195933 4.680138 9.934125 2.8516052 -7.497531 -0.3530891 16.341894 -2.6309204 8.853535 8.492547 12.938329 11.413282 -13.517058 -1.9881516 -9.466244 0.017291605 2.097854 -2.0523074 10.515617 27.499254 -20.827223 -0.4896056 -17.204212 -2.8477783 16.273312 0.020771518 -2.696504 2.332379 17.14487 18.708525 26.672434 -0.89050055 -29.268892 -1.9549874 13.602473 -31.988863 32.29789 21.911753 -0.28018194 24.067245 20.207943 -5.373894 -19.595478 21.25536 28.219881 0.6417559 11.333686 1.6029563 34.650604 14.513081 -4.7466855 -5.1918406 3.6285977 19.820856 33.043217 -31.482176 -7.6078653 32.597538 -26.008112 3.9232488 16.928055 1.9274931 -25.591888 2.588297 -9.401129 7.484416 21.571587 26.190247 31.26247 -10.770814 -19.896166 4.266619 -23.642862 -15.846624 14.132184 -11.493756 29.400038 17.884354 -21.543894 4.088666 9.587241 17.644749 10.286797 -6.303717 -0.043417513 -7.3192277 31.92942 13.153943 -7.294548 -15.001466 3.4397612 0.2690487 -10.461158 -2.3344035 16.338055 3.6225703 -5.27929 -2.224556 6.55054 5.9156713 16.111643 20.89343 0.18806025 -3.1008348 -9.062855 4.8835335 3.192742 1.727542 0.44326 -1.1623853 -15.308466 -11.971016 13.264643 19.541433 3.4720612 -1.9336087 3.5746858 -1.942896 12.817115 13.950319 -0.8356118 1.6481327 4.0876737 -3.0280054 -0.19004706 9.773079 -9.832056 4.97928 18.391039 -2.383899 -4.5632463 -2.9225583 -12.956359 10.19943 -28.131123 -8.485642 -6.712003 0.15898527 -4.0818152 2.5951807 -1.6251031 14.105374 -10.197994 -10.031959 2.12397 2.3711185 25.686745 -4.6181974 -4.696303 -3.0749424 7.52029 -2.2051253 0.39741737 -8.439753 14.646211 0.63581306 5.5366054 -7.442373 -6.0967717 3.6670637 18.018042 6.938585 4.5113764 0.6961599 -2.2016745 6.202804 8.921265 -23.488333 -9.165088 -8.139253 0.30626282 -12.798204 -2.5737877 -6.53571 10.805488 -4.004824 5.334857 -1.1625382 14.570151 -8.669303 -4.054191 3.8551972 16.429796 2.1518464 21.662077 11.514073 -3.9391928 -16.229774 4.6781583 0.6256306 -1.281704 -7.703255 -10.734083 -2.0141087 18.442526 -5.6940866 1.6025372 -8.299391 11.752179 -1.7787685 22.991877 2.5149536 17.623714 -6.044664 6.736761 -21.582163 1.6501424 8.558063 9.04299 11.865282	3-oxooctadecanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxooctadecanoyl-CoA; major species at pH 7.3. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxooctadecanoyl-CoA.
11966143	5.384524 21.71029 3.4278555 -6.0535398 6.776185 -25.657032 -5.0806727 15.163283 5.556932 13.335005 14.76042 -13.150344 -1.543504 10.257247 7.488801 -8.410375 9.197308 -2.0183892 -34.015213 16.020048 -19.53249 -17.877409 -19.859861 -15.11958 -15.776934 4.802847 3.675804 17.077007 -6.8816895 -14.672613 -0.76271915 1.2356762 4.825219 15.479812 18.104988 7.8283167 5.5188494 17.196861 0.6671885 2.0577211 -12.859595 4.0496974 -4.0664067 -8.098961 -16.544771 -1.242325 9.653995 -1.5967178 -2.7661946 9.838302 21.146402 -1.1142279 12.027948 10.395694 17.01801 -3.7501078 1.0779078 -2.6928787 -9.81007 -12.013494 4.770368 -10.713223 11.06237 14.850339 -6.627658 0.4392941 5.685317 2.382872 4.8330903 5.532285 0.14182621 8.603759 -20.057798 9.021294 -1.2670263 1.96767 -18.858946 10.043291 5.8284373 7.9212456 -7.1283407 -10.108322 -0.047099352 7.6123843 1.5286088 -3.098908 11.906903 5.9027677 15.795482 -9.675833 -5.5820236 -4.5716596 6.2233872 5.061766 -5.849412 -0.7273953 13.944462 -2.5483816 3.953606 1.4782559 7.6980824 6.579933 -11.943086 -2.70743 2.2471929 -3.0358987 1.6205934 -2.2209005 7.2413254 19.26794 -17.026033 -5.7504644 -11.59823 -2.5558677 15.299544 -4.6490693 -2.266435 1.3154726 12.24443 13.243206 15.188644 -2.2604914 -25.245771 -1.2507449 12.330584 -20.952955 28.182268 13.933143 -3.8634727 19.728441 12.145021 2.9848447 -18.10688 20.69494 27.409044 1.6576324 6.167025 -1.7041357 24.25006 18.152193 -0.9577662 -6.1969104 4.326034 17.142418 28.658087 -21.517294 -5.770622 24.889944 -24.375332 3.7585602 18.588923 -0.93040323 -24.530407 3.9531868 -7.4066043 5.1388793 19.962912 18.748663 21.601263 -14.375235 -13.07443 0.17398024 -22.165611 -9.431081 8.942818 -11.817012 32.7444 11.50122 -16.251106 -4.7420416 5.661969 9.112383 14.684606 -6.707699 2.4189453 -7.257738 23.346287 9.053597 -1.7986615 -1.7126225 3.319384 -3.2580252 -8.005987 -2.1705139 14.461743 1.6572706 -2.7622306 -3.943534 1.2577502 -3.3134303 16.6542 7.447457 4.165758 -4.6320634 -6.3469057 6.3200665 4.174167 -4.655107 -4.230917 -2.7878785 -7.8108664 -12.898694 11.629177 17.48439 1.9200765 4.2379575 3.0246277 -3.546594 13.220459 14.711527 4.7944155 6.1895857 -0.38735637 4.885458 2.478057 12.9191265 -5.8472457 9.887907 10.663849 -1.9263518 -2.7299201 -12.237733 -8.837372 6.3213596 -15.358654 -10.357076 -2.3110735 1.5103388 2.931264 -4.214255 0.09461291 14.487317 -5.4317064 -4.4415603 -2.5060806 1.8103088 14.283447 -3.0558953 -2.2318213 -5.979403 6.722406 -0.8114697 -3.843261 -4.378642 10.992436 -3.8483071 2.141609 -8.421614 -4.758848 -1.6308372 13.94724 9.531232 6.370133 -0.9784204 -4.22263 9.091427 4.053509 -21.034296 -4.165797 -3.63918 -4.5979986 -9.099198 -5.1968284 -0.049141943 3.343762 -4.803088 6.5294876 4.218882 7.2891273 -3.8607073 1.1632614 5.874603 13.270799 -1.2700198 25.012302 2.842572 -1.968505 -11.428625 -1.3202925 3.346845 0.16764712 -8.072898 -8.376214 3.2948096 11.882023 -12.094269 0.9533775 -6.2645473 9.971621 -6.125308 13.621447 -4.190902 16.277798 -5.8694377 2.5844262 -17.54338 -2.559109 8.074526 5.6759176 7.965973	2-furoyl-CoA is an acyl-CoA having 2-furoyl as the S-acyl group. It derives from a coenzyme A and a 2-furoic acid. It is a conjugate acid of a 2-furoyl-CoA(4-).
86289526	-2.278753 3.0891247 -2.0106285 -3.1821356 0.44846365 -8.157207 -5.852722 4.117286 -0.6873187 1.5749549 7.611175 -8.718759 0.26979417 10.8440895 6.874871 -1.32114 5.0397406 0.24575543 -11.489348 3.9068806 -4.36885 -6.1047454 0.7634009 -5.5451503 2.7891614 -0.7965989 -1.3438526 7.123154 -3.482596 -2.8688223 -1.5566623 -1.4609712 4.8667474 3.1941688 0.41931868 4.5467453 0.4853547 1.6110151 1.7450403 -0.8538796 -1.3442502 0.44776073 -1.1299001 -7.1159062 2.3829405 -0.79134494 8.946145 -3.911877 1.1936964 6.8731484 6.4693646 0.2924325 2.6736128 4.659702 -2.003973 1.7365597 -6.9976916 -5.5024385 -3.8190353 -0.63639903 -2.9826431 -2.946576 -2.3428895 -0.8473202 -0.39050168 0.43442053 1.4841299 3.0500503 -2.1859727 4.993679 4.2315965 -1.9305742 -0.32735083 0.910879 -3.3517885 -4.627935 -6.7981787 9.957741 8.322634 6.944888 1.189144 -5.494927 0.28090388 -0.4204765 0.63711315 -1.0355709 -0.070736945 -1.7468133 8.948199 -3.986568 -1.0502943 -7.4741735 -1.1426343 -1.2188973 1.7582891 1.123407 1.327062 0.21569055 -5.7898555 0.68222386 -0.8617176 -7.6254582 -7.860314 -2.552838 5.818518 0.9932274 -0.3920977 -3.2187862 2.719495 -2.1360726 -5.2447896 -1.3944033 -1.6688792 -0.55318415 8.258774 -4.0226345 1.1215227 -2.6996393 3.3279722 7.8975124 4.350284 -0.009941652 -5.474948 -3.7094653 8.018702 -5.4058967 3.8723307 6.2345533 -4.3877816 1.1461433 2.965851 1.7965713 -7.532675 0.47377735 10.18812 6.2267942 -2.0654137 -5.4019203 3.4044514 7.4758854 -2.3524084 -3.1889071 -1.9511929 6.390114 10.768252 -5.4717345 -1.0147798 1.1144571 -6.362398 -0.67982167 9.565223 -3.6208794 -14.702107 2.2693248 -4.8874116 1.7365441 5.6564336 1.1415184 -1.5572301 -7.588767 -1.76702 0.70218515 -1.4149966 -3.4897456 10.545498 -4.115516 11.192244 4.3838453 -2.6293817 -5.14142 -0.37120423 2.3908234 6.7279177 -3.1793547 1.5494992 -1.0073743 5.0713515 -0.061011307 -3.616667 3.5981326 4.9536843 -3.1095803 -9.492395 -3.3854635 2.6246972 -2.1028757 -6.3414006 3.9199848 -0.39181453 1.4902376 5.879918 -0.88712054 -0.018601999 0.99228215 -8.444418 -1.3746039 4.037376 -2.0984664 -2.6435764 -2.3342786 1.0314672 -9.882809 1.4332097 3.3918774 -0.93358743 -0.57545537 -0.28265107 -2.3678555 5.60215 2.328686 -2.6156368 7.04428 0.53953695 0.5635749 4.0801053 1.2079885 -0.9046646 5.405225 -1.4305009 -4.0794477 1.3966326 -9.007265 -5.8796277 -2.9351363 -5.789376 -0.5169533 8.788863 -4.4191523 2.2850924 -6.060498 3.9557512 9.132673 3.2345471 -1.5442519 -4.7805543 -1.2043904 -2.663746 1.074566 0.6701892 -2.8061376 0.82994586 -7.2417083 -6.489546 -0.124624036 2.4394584 -2.6545675 4.3786273 0.17040114 -2.8953457 2.1361496 1.0736961 6.0157704 3.9607635 0.68614024 -4.2177567 -1.2116042 3.5375352 -5.4325576 1.2934365 -7.6501784 0.64720154 -5.404586 -4.623382 5.249911 -7.9427404 0.008108154 -1.3988457 1.1073124 1.055206 5.640253 5.1753993 -2.2603195 -0.12590227 11.730644 9.832651 -1.6206089 5.5385647 5.395014 1.9731568 -1.1120813 -8.685826 -7.2306695 -4.957548 6.7530355 5.5490746 -5.00993 3.1329827 -0.27274767 7.547687 2.4370017 0.90297836 1.1159608 6.5205126 -2.2332299 3.033782 -3.9423964 2.97441 -1.7305284 2.5588357 3.4775171	Scutellarein(1-) is a flavonoid oxoanion that is the conjugate base of scutellarein, obtained by selective deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a scutellarein.
71581083	-1.6009779 3.701706 -3.1001468 -6.3998117 -1.1488776 -8.127947 -5.691961 5.6639977 -2.4198909 3.080914 9.236729 -8.927675 2.2852964 9.963092 7.323263 -3.6101673 6.671479 -0.08434008 -13.729249 2.1347735 -4.0010185 -8.565089 -0.8420398 -8.746306 2.0591018 -2.3190532 1.0187396 10.651697 -3.988495 -5.116843 -1.4661562 -2.889624 5.5170183 3.409459 1.5748851 6.528548 1.5863636 3.495836 1.6703007 -0.3596591 -0.39506876 0.86671364 -0.2005556 -9.486593 0.46502948 -0.7213304 8.625078 -3.4020355 0.25692594 8.099078 8.34815 -0.75276625 5.2674785 8.100339 -0.0458048 0.27910012 -6.4774985 -6.3026395 -4.208617 -2.2176862 -0.48493204 -2.1580725 -0.7847674 1.3859179 -3.4759479 2.6167521 2.9820852 1.2282971 -0.7491292 4.773371 4.906963 0.13360198 -4.4452777 0.83857477 -4.45505 -3.4640937 -7.8097806 8.242079 9.772004 6.9741874 -1.0335683 -5.864275 -1.5079921 1.2408873 1.514185 -1.4511437 -0.47110888 -2.3981235 9.126557 -2.2728322 -1.9865243 -5.1954336 0.02574788 0.9621552 1.3254927 1.3914162 3.630191 -0.39308643 -6.6650286 -0.31757367 0.048989534 -7.5499706 -9.678782 -3.9560328 4.1959815 1.0236639 0.1081873 -4.8003335 3.616479 -0.31884584 -5.324053 -2.278866 -5.018709 -0.75009984 6.595845 -5.8545866 2.5954974 0.40424362 3.2366767 10.974047 5.1082273 -1.6694283 -2.0048044 -2.0180237 9.070487 -8.889688 6.9943366 8.260024 -3.18104 4.0443473 6.139606 1.6741216 -11.657196 4.07611 11.8638 5.059274 -3.6761224 -4.8746243 8.132445 10.741592 -3.9752097 -3.657026 -2.9956577 7.3207045 11.120085 -11.937475 -2.2503178 2.0232596 -10.390836 -0.014802262 7.74123 -3.3933032 -16.670097 4.160111 -1.6898463 -0.62599903 7.0327816 2.49979 2.2675428 -9.536321 -5.4290533 -0.020174555 -2.610992 -6.7021656 9.749884 -4.899869 10.491289 6.8893266 -5.7830563 -5.096385 0.37245136 4.3622203 7.3024507 -1.6078238 0.6557246 -2.7637532 7.2650423 3.207703 -5.329834 1.0285897 7.148741 -2.773431 -9.892461 -2.2041554 4.031623 -0.39463902 -8.423406 4.375902 -1.2721041 1.3942419 7.333455 0.57056737 1.1080853 0.16167222 -7.1311827 -1.8160043 6.1684165 -1.5550383 -1.7149014 -1.6096027 0.33909547 -10.724253 2.1223931 4.701212 -2.583492 -0.14942819 1.8840582 -3.6130905 6.5091286 2.6074545 -3.911638 8.603139 1.3965081 -1.8077581 6.085221 1.3258318 -1.3663274 3.9558089 -0.048541397 -2.8230848 2.466144 -4.9223824 -9.287609 -1.3768872 -8.110956 2.095122 8.228207 -3.5072677 1.7897824 -5.1096873 3.2069688 9.851719 1.5647914 -3.6979809 -3.223847 -0.048120774 -2.4477558 -0.14346392 -0.082149714 -3.8815558 2.6133883 -4.756938 -6.1021857 -1.2711414 1.0157709 -1.6787341 5.0998564 1.3384842 -4.832041 3.9240036 2.9009776 6.8245096 4.5622773 0.3636648 -5.835309 -2.3004928 5.3194976 -5.3803363 1.9140168 -9.233077 -0.21958882 -8.137597 -5.6638837 5.6835985 -8.461029 2.0685563 -0.5150646 3.8139403 2.1802282 4.082578 3.4841678 -3.081514 2.0517533 13.7759695 10.329032 -3.0337267 4.2053866 7.662565 2.1179643 0.37940273 -12.694957 -4.4355507 -6.3773446 6.890437 6.3450437 -5.4857187 3.5561674 0.24693793 9.054566 2.000013 4.943635 1.5437151 8.480977 -2.4158144 1.9264071 -6.7436695 3.6694863 0.0058801323 2.9190214 4.7604895	8-desmethylnovobiocic acid(1-) is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of 8-desmethylnovobiocic acid. It is a conjugate base of an 8-desmethylnovobiocic acid.
15942881	-0.5976474 8.550699 3.3869028 -1.3733578 0.8133085 -13.632549 1.0898919 1.3890288 6.1212163 2.768812 2.4779584 -4.433083 -5.7072887 5.105989 1.9011214 -0.9560604 3.1415915 -2.9709244 -16.293678 8.317953 -5.641666 -8.678831 -7.4134703 -3.828921 -6.875876 1.7539612 0.50267035 4.5852003 0.08480608 -3.7502136 1.2433352 -0.9257797 1.0468727 5.337143 11.77418 1.6201674 -2.2287924 7.132564 0.4437057 -0.99913985 -6.969622 1.1719495 -2.7118945 -1.9230255 -4.6265807 0.57518137 1.009806 3.869755 -0.93885976 10.566672 6.3092265 -0.8429603 5.5450134 0.7485837 9.185735 -1.346173 -1.4862188 4.510393 -3.772667 -3.6410556 1.6678166 -6.1099057 3.8068976 6.5948763 -3.0518496 0.5683633 2.4466312 1.322335 1.3926767 -2.9466426 -0.032384694 4.887959 -6.4700484 3.3801298 -0.2585538 -1.9118778 -9.167337 7.9593973 -0.8695439 2.2598758 -4.2651324 -4.2265024 -2.8526425 1.4793394 1.6825632 -0.9688416 7.8588176 3.2211106 7.465192 -2.991137 -0.9599408 -1.5602717 0.77318263 0.07190782 -1.3133212 -1.3533708 6.169632 1.5458081 1.7366897 -0.8427496 7.3328495 1.9405836 -8.320254 -1.742974 2.217741 0.43003696 0.23843893 2.389782 2.23897 3.836833 -5.1719503 0.801471 0.8167959 -1.690175 8.826111 -4.8789377 -4.0212355 1.8509274 6.000376 4.5933833 7.2370634 2.372374 -11.271346 -1.014985 3.100182 -11.233566 10.404685 7.786278 -6.4512568 6.0139503 1.6915348 2.9724882 -7.429694 9.189354 14.644774 1.4092811 5.038979 -0.95734406 12.054565 7.343461 -4.929058 0.18018824 2.3276396 3.8359492 15.092778 -7.154225 -4.7145667 12.0864725 -9.298478 2.7435818 7.6807146 2.466043 -8.743723 1.8759801 -1.1346506 5.2150254 11.441476 8.609749 13.07778 -3.9221897 -10.049079 0.53323615 -6.918698 -1.9656265 3.7633824 -2.6629322 17.875143 3.2977147 -6.195246 1.2009075 5.6532164 7.7015724 5.4261594 -2.8177145 -2.6781595 -0.28516033 11.182556 7.029439 -1.2550393 -1.8726524 -5.4997334 0.28058603 -6.0701337 0.44413614 3.063085 -0.83757496 4.107184 -4.4089904 2.420513 -0.4645993 5.1524744 6.1319637 1.9585342 1.536964 -0.49063355 5.318993 2.8827796 1.2414873 -0.6051854 0.24213392 -1.918951 -0.93193316 5.7995424 7.9700274 4.5293784 0.2562605 -1.9075412 0.35918158 1.0614703 6.35489 1.7912705 -1.2238736 -4.8783073 -2.3380725 -3.5384755 4.554994 -2.1530552 2.5402665 7.345167 -3.5717356 -3.3492506 -1.3773738 -0.47375757 6.995676 -4.422316 -6.162149 -6.4195704 2.432546 0.95805156 2.0950422 1.3173853 2.96333 -0.37813193 1.2646242 -1.7782397 -1.0642325 8.252345 -0.2861235 -8.056619 -3.4355168 -1.4609108 -1.4135075 -0.49471974 -2.3319054 7.768347 1.5271275 -1.9539238 -4.1025605 -0.49627396 -0.08336735 3.111777 2.0719264 -2.610745 2.058887 4.4995537 3.5714889 0.41525218 -10.34715 -3.9248714 2.98831 -3.8337882 -3.9504259 2.5731204 -0.14022028 3.5536623 -3.0844073 5.0868015 0.6469348 4.728819 -3.2700415 -0.24627192 1.9599451 0.99747634 -2.7935402 10.683826 12.145289 -1.3818058 -7.71782 3.3576167 2.9494476 2.355139 -3.0928528 -1.463707 -0.63767797 7.095887 -5.920166 -2.0643978 -3.07903 6.9867215 1.383149 3.3434508 -4.4814863 10.00689 -2.9990916 2.5330703 -8.577174 -3.0483768 -0.5345442 5.7797008 4.1173587	2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate is a glucosylglycerol phosphate consisting of sn-glycerol 3-phosphate having a beta-D-glucosyl residue attached at position 2. It is a conjugate acid of a 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate(2-).
86289826	1.2151775 4.6394057 0.61241 -7.108404 0.609997 -10.528612 -1.0188032 5.3387227 -0.90733343 3.577409 2.8400998 -10.030769 -3.760963 1.4967355 -0.60322255 -1.6706053 0.18180147 0.8923384 -16.75357 4.4451017 -8.784331 -10.099055 -3.1104336 -12.911441 -5.706359 6.788379 1.2210277 11.511291 -3.9411874 -6.1209507 2.4177918 -4.710627 -0.7527863 8.607714 12.46244 5.7891083 -6.3905263 14.618318 -4.219053 5.9257016 -6.802522 -5.205416 -0.72498167 -1.5250566 -9.748694 -1.4702529 -1.9333245 3.8864808 0.41250828 12.712854 7.7482495 1.1111809 7.5631356 3.4703665 8.211206 -5.2578106 1.6836232 3.263198 -0.2532095 -3.2519507 -0.72473645 -11.969415 3.1199083 14.288501 1.9441892 -0.4027157 1.9895842 1.5425825 2.593011 -5.003065 -0.23328194 2.0876236 -8.734327 7.4535813 -2.0236657 -1.795153 -6.409554 9.286148 1.9016368 4.5414243 -11.665211 -3.7266872 -0.56894845 7.190718 4.635524 -4.8737245 5.2874823 3.018264 13.917205 -5.593319 0.18503402 4.370571 4.0052743 -0.07404795 -0.52871174 -0.47508597 1.3074316 -0.4288451 3.7295878 3.826721 7.7297597 2.5652673 -8.042432 -3.1607134 -2.6303058 5.8143435 -2.7601492 1.7995538 1.0992361 9.736184 -7.5467815 3.986146 -5.629516 -1.0858614 5.989583 -5.3597713 -1.5307188 6.06609 7.8466644 9.772336 10.96743 4.8095274 -9.916302 -1.6971049 3.3674204 -17.624441 11.827934 12.072938 -6.404193 5.08032 10.071749 -4.427289 -9.580959 8.222948 11.845816 -2.027779 4.5239363 3.0570228 16.69444 3.1082516 -9.131415 0.21224672 -0.34623128 6.1809707 15.106082 -14.533952 -7.118236 14.00535 -10.750571 2.1512222 5.215134 0.70484746 -10.2371 4.2164936 -4.2192917 4.5902414 11.815098 12.0296135 16.863394 -2.8265357 -14.385522 1.7504543 -7.2660575 -7.0682726 4.916677 -0.5486509 14.517986 10.938126 -6.9265995 5.120972 4.706239 11.432438 1.0091913 0.548437 -3.2799118 -1.6077476 15.796164 8.961058 -12.131401 -12.491627 -0.38801163 0.63525283 -8.332765 2.0834074 7.402596 3.6967995 -2.6302428 -1.7926961 6.1793594 8.720672 6.0340185 13.478498 -1.7875732 -0.78084016 -0.17025621 3.615639 1.9088583 6.2972302 5.830108 2.3736076 -5.559365 0.48013932 5.2778807 7.913813 3.9278975 -6.649567 0.43015993 -0.7607196 0.758193 3.1020849 -0.33909857 -1.9458447 -0.48600876 -8.458608 -1.7500124 1.7903115 -5.9118905 -1.8993067 7.598809 -5.2105722 -3.6936371 4.273779 -4.0614066 7.099167 -17.24017 -1.0997233 -8.446524 3.0501733 -4.9994326 8.103387 1.3992276 2.723343 -4.2458143 -3.2770138 0.796516 0.030764977 13.2857065 0.842399 -7.659181 -2.2460954 -2.9010289 -2.3970215 1.8088806 -1.7677466 7.19868 3.5117025 0.94561553 -3.7878685 -5.5068464 2.3563838 8.0679035 0.70104176 -3.4154572 4.6261396 1.8831196 0.054358006 6.9515276 -10.37859 -6.5158906 0.06984916 -2.100365 -6.109946 -0.01712453 -3.0096095 5.0397635 0.13355786 3.6515422 -5.748461 9.206198 -3.1157863 -3.9892766 -3.5996552 0.8893966 1.2519151 7.3429723 11.890775 -3.7101073 -6.6348186 5.3109784 -2.9302316 -5.7745953 -2.4697132 -0.031195596 -0.8187338 8.830664 -1.1321124 -2.3857436 -1.9086059 9.253409 3.998971 7.13277 -1.5797299 11.817185 -3.7873034 1.0452249 -14.824833 3.2495315 -1.7443027 5.570022 6.543777	Bhas#34 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#34 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#34 and a (3R,18R)-3,18-dihydroxynonadecanoic acid. It is a conjugate acid of a bhas#34(1-).
20849399	6.680456 6.341454 -1.8336339 -3.5099921 -5.2305975 -8.453 -4.5236387 1.1196728 2.7125192 8.775532 5.3184566 -7.3943343 -2.5991101 10.016653 0.23003885 0.369895 10.379314 -2.9705665 -11.183097 6.046448 -8.683261 -10.840245 -9.079112 -3.0435436 -9.0665455 4.244218 3.2385168 15.672325 -0.768098 -7.476424 0.0022177398 0.00722304 -0.6721535 8.584819 12.414507 -0.23184761 -2.24357 5.7188425 -6.494348 1.8383577 -7.2346096 0.33573627 10.112605 -1.1007766 -4.4153776 -2.3148844 2.9618814 -0.28443664 -2.2579446 6.6395035 6.432033 -4.5632653 7.3578544 -0.3785537 4.4436994 5.6871977 0.7715053 5.2846074 -2.1372883 -0.71140915 6.3887377 -7.232111 -2.6146998 10.717814 -4.424675 -3.2857018 3.950997 6.2706623 2.7485723 -6.2498245 -4.036542 4.899228 -8.01491 -0.32146773 3.3754263 -6.123772 -5.5134206 8.300773 4.2461042 4.6566014 -3.8966155 -3.9583433 -2.0620685 8.272967 2.296143 -7.6433086 5.178303 -2.3141246 12.018206 -5.4328346 4.1040964 -0.60146064 -3.070706 1.8078933 -4.6767416 5.544706 0.6194885 1.4498585 -4.012545 -3.4926982 2.1846044 -7.9957685 -10.220167 -0.5630618 6.2867746 4.9327955 -8.430278 -7.0825143 -5.5311933 9.136828 -10.15618 1.7805303 5.2811856 -0.5058743 8.002975 -6.72854 0.023825347 0.14703962 7.385151 8.360704 5.921159 2.2526844 -6.135562 -3.239301 6.965594 -12.72913 11.696894 6.0848804 -6.3331013 8.620213 5.208692 1.8067095 -10.314984 3.1628683 10.684765 1.9964652 6.921902 3.7795098 10.385923 8.553095 -6.7086477 0.9028307 1.3431444 6.174471 3.3790889 -4.229021 -7.4393187 7.0733275 -5.64168 0.6046719 -1.4971753 -1.7763566 -9.414814 0.988769 3.8385391 -2.8963668 9.304903 5.1148624 8.034078 -3.7263024 -11.182878 2.015922 -7.793479 -5.353623 -11.094502 -4.240503 10.972063 4.1199408 -8.330794 -2.6820266 -0.6808831 5.236173 1.9124202 2.7524571 -3.1047106 -3.686835 2.528257 11.254639 -2.3972094 1.1269834 -1.1176723 5.7149963 -7.857342 1.1432464 5.0735183 0.19548255 -1.2739282 -1.0515771 3.9247684 5.1596775 8.228191 8.877012 4.6777954 -6.0706086 0.7453437 4.014075 6.745149 2.4598804 2.6713684 3.9140248 2.6947665 0.9693133 7.147728 9.273783 5.2857213 4.2959385 3.8347533 -0.7383341 3.0515137 6.679256 1.12069 -1.7736253 -6.78473 -6.1208096 1.234633 3.1435623 0.28970394 -4.400508 -0.33758172 -0.76314795 3.405208 -7.0914598 -4.605976 3.0194895 -2.4879415 -8.661619 -4.9744153 1.5284486 -1.3254299 4.8851647 2.3563282 -0.5227972 2.5426855 0.35858256 1.9062309 3.436269 7.2678785 0.25135022 -0.95185566 -7.9903474 -5.565396 -2.0170047 -5.420183 2.1290412 -2.9854195 -1.0793086 -0.8391228 4.943602 -2.2679908 -6.328868 5.4575973 1.7219032 -4.325985 3.6635187 0.5794189 7.795 6.9288626 -5.4204597 -0.89135486 3.0269353 -5.2157354 -0.15750965 -3.2424562 1.5235981 -4.341965 -2.8958926 2.044523 -2.9469452 6.499168 -1.7475885 -1.8599122 -1.503276 -0.77474177 6.8417315 10.055839 0.81952846 0.44608307 -3.1621726 -3.1969275 -6.571463 -8.67638 -3.924533 1.0492907 -0.07351664 2.747283 -9.233233 -11.362129 -3.173876 10.957869 3.650947 4.2833185 -2.436651 15.087921 -0.41447574 -4.784379 -13.837472 2.2679412 -2.8393881 3.9563863 5.331287	7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate is a bile acid anion that is the conjugate base of 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid.
56600473	0.6894364 6.055052 0.7697793 -8.504791 2.7842772 -10.100859 -10.292774 8.615731 -6.9486 5.756048 11.301845 -14.340324 2.1000733 7.0552177 4.5007877 -5.69796 3.7693717 7.815825 -16.24243 2.985202 -6.845812 -6.3502183 -1.2100838 -16.165298 -1.5764391 6.529661 -2.7866821 16.40118 -7.981352 -7.5264215 1.8595095 -6.9067903 3.0650506 7.1777534 7.1789355 8.971515 -3.1068413 15.35489 -1.7187136 3.9236925 -4.1374063 -6.1037326 0.7520512 -6.997259 -6.5457134 -3.3730972 6.6714664 -1.7356836 -0.7998952 10.352249 12.083506 2.452559 9.63262 8.414912 2.2920356 -6.2821097 -5.391063 -5.1444573 -2.5729225 -2.6013875 -3.057149 -12.62194 -3.6621184 13.813018 6.326337 1.486623 0.39319 -0.9995217 4.4889708 -0.66802835 2.4081059 -3.8624449 -3.7667723 6.2420297 -3.760873 -0.33961344 -8.014179 17.031008 8.679507 5.812309 -4.601807 -3.8029366 3.861987 6.62299 2.0493069 -0.85389626 3.5337095 -0.8066939 20.895016 -10.404915 0.83087564 -0.081692286 4.698019 -3.6669137 0.02534929 -1.9587123 1.7448719 -0.34402046 1.2190309 7.059249 2.952559 -2.4513724 -10.068653 -4.2690306 -3.8908796 8.114265 2.643767 -4.447984 7.269607 10.001463 -7.9627433 4.243723 -11.541359 -2.2421772 8.218986 -3.8133793 -1.6409104 3.545206 8.897946 15.881697 14.386937 3.1152651 -7.101035 -1.2894787 12.265602 -22.997747 10.98792 17.556417 -2.2489316 8.428235 13.484018 -5.374117 -9.57649 4.9773216 15.3371315 3.2513204 2.1970217 -1.6092935 13.707351 6.985177 -7.805009 0.40985793 0.6366941 8.814778 16.94862 -19.617247 -4.8159833 9.771844 -16.191544 1.0042493 9.254725 -3.987827 -16.755222 3.90271 -8.1785755 4.463207 8.538355 9.051047 14.440612 -8.518386 -12.250641 2.4244983 -6.1470294 -10.715286 16.360762 -1.0098106 12.603162 12.983034 -6.313201 3.2909644 4.734702 9.93256 4.117385 -0.11351224 -1.2082261 -1.7772716 16.70666 4.692804 -15.622195 -8.228621 5.3085837 0.8182554 -12.048426 -1.9559677 10.200629 5.6176653 -7.439086 3.2937384 4.4311857 8.874166 8.326842 8.569148 -3.205164 0.08887835 -5.1055036 -1.2559336 5.8659825 6.845247 3.8762114 1.1029345 -4.97837 -7.6976414 3.826229 5.702818 1.8547331 -6.66861 -0.49588707 -1.938399 4.2800164 3.0066152 -6.495324 4.574843 7.9554334 -11.217125 5.605084 1.4889346 -5.710969 0.6565664 4.5393395 -5.7442117 0.53110904 -1.7489163 -13.707611 -0.6492068 -22.010544 2.6151314 1.8961457 -3.5570972 -3.0259588 1.7480962 4.272093 9.53217 0.32687157 -7.501879 -2.0266256 1.2911282 9.155917 2.4198403 -5.5440354 -1.8485906 -0.09734255 -10.456695 -3.9933121 -1.7520192 2.615734 0.2584711 7.3186545 -1.2674766 -10.315457 8.792996 8.230441 5.519778 5.284728 2.1228805 -3.0674896 -3.236179 11.02735 -10.200737 -7.213427 -14.110369 1.6293147 -9.821037 -5.504183 0.5431329 -2.6832242 -0.05614285 -2.6270323 -5.257984 7.544924 2.9297175 -3.3127062 -7.177715 2.494829 10.582464 11.308376 7.052581 -1.1727847 2.009737 6.4244823 -4.258054 -14.615123 -5.7957788 -7.982016 6.4279118 12.128244 1.6164734 4.677255 -4.180205 13.501625 6.8783484 7.8220882 3.94705 11.262605 -2.3565733 8.298696 -9.346794 6.0125504 -2.2539144 3.5698202 9.676765	7-demethoxyegonol oleate is a fatty acid ester that is egonol oleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of 1-benzofurans, a member of benzodioxoles and a fatty acid ester. It derives from an egonol oleate. It derives from a hydride of a 1-benzofuran.
5284271	6.037357 5.9015965 -2.931219 -3.8891048 -4.857265 -8.022693 -4.427855 0.6038692 2.2426853 8.367771 5.276394 -9.798442 -2.779835 11.426662 0.5797961 1.4242533 9.478831 -3.6538718 -11.877736 5.763034 -9.072947 -10.157506 -8.6725645 -3.4404602 -9.615912 3.5382738 2.511873 17.180422 -1.306326 -6.8316293 1.9803591 0.93546706 -2.277197 8.692628 13.863322 0.48903048 -3.3637433 5.148217 -8.003542 0.44468766 -6.033968 -0.39295295 9.10774 -1.9327776 -5.434404 -3.6381712 3.302605 0.101930425 -0.72817683 8.08362 6.0278807 -4.5003757 6.9629383 -1.0652815 3.8717246 4.6365995 0.94240975 5.647222 -2.0414708 -1.9449234 5.038775 -9.035653 -1.2726611 13.0972395 -4.0311136 -2.9436972 4.2247224 7.199207 1.6652546 -6.389605 -5.3332777 4.966448 -8.872774 0.33670458 4.0078745 -5.800926 -5.6407447 10.007015 5.1210423 5.5891023 -4.3806844 -1.1622809 -2.0101109 9.70319 2.453135 -8.4158 6.4610496 -3.92706 15.245083 -6.6028037 3.9618688 -1.3335409 -2.5725794 0.70327616 -4.1542406 6.3701515 -0.45312178 2.697659 -3.8492992 -1.9935217 2.071789 -7.317823 -9.92814 0.47491542 7.1363516 5.383178 -9.049742 -5.6447263 -6.188812 9.903531 -10.674633 1.0691267 4.470863 -0.9175216 7.3269 -7.182029 -0.6380431 1.5330546 7.565828 9.669583 5.634103 4.237315 -5.982139 -1.7211592 6.8139977 -14.123249 12.556459 7.2237673 -6.665445 8.530525 7.191919 1.1172538 -11.043294 3.5610523 10.214712 0.77008975 6.5337462 5.209948 10.51925 8.3255005 -8.298327 0.7283261 0.657621 5.5770235 3.135411 -5.500327 -8.217354 7.078033 -6.8544426 -0.03412613 -2.1744037 -2.9456265 -9.970303 3.1352963 3.7879112 -3.9685128 7.6738477 5.7040854 8.346813 -4.0245633 -9.532182 1.7566416 -8.166669 -6.0356708 -11.329904 -2.4314258 11.101833 4.5369325 -7.790808 -3.4486716 -1.1494155 6.976799 0.9981332 3.0610754 -4.182535 -4.760684 2.6377587 12.008949 -5.326989 -0.7429513 -1.7465725 6.157962 -7.244157 0.98268884 5.7769027 1.1915302 -0.8424871 -0.6636042 4.359973 6.382154 7.2794023 9.239289 4.1568704 -7.155051 2.6903942 3.1189752 6.3100567 2.792396 3.4516077 5.1537476 4.1636176 1.4885727 6.871871 8.937851 5.5317354 4.0657344 3.9638863 -1.5878704 2.901253 5.9147353 1.474946 -2.7777684 -7.4059243 -6.449118 -0.6203484 4.095311 1.2475364 -2.8922846 -0.34054214 -1.5743967 2.5368729 -7.646068 -4.1801744 2.1531272 -3.5889132 -8.092544 -6.0649114 1.4976579 -1.713094 6.5048046 3.0897658 0.03332497 2.3811905 0.062820494 2.5624735 2.7749074 6.761141 0.70495075 -1.1657038 -8.429108 -7.900493 -1.274189 -3.741154 2.3792477 -2.9787965 0.55377734 -1.246315 3.8181653 -2.7524824 -6.224642 4.737887 1.380677 -3.8425317 4.0544634 0.5867518 7.083874 6.075754 -4.90832 -1.3979068 4.7957 -5.719355 0.8910701 -4.467908 2.0670655 -3.265102 -2.487179 2.6257408 -2.9791675 6.3246555 -1.1293819 -1.0845261 -4.020816 -3.6709466 5.5629964 10.578697 0.94640326 0.5212913 -2.080607 -1.4229908 -7.1660385 -9.618841 -3.6881852 0.578691 1.6060205 3.4304476 -8.594845 -12.395147 -2.628967 11.295782 4.6634297 3.2061713 -1.9877546 15.479882 -1.6791509 -5.40571 -15.066293 2.077147 -2.9284365 2.011715 5.3807616	7alpha,12alpha-dihydroxy-5beta-cholestan-3-one is a 3-oxo-5beta-steroid that is 5beta-cholestan-3-one bearing two additional hydroxy substituents at positions 7alpha and 12alpha. It has a role as a human metabolite and a mouse metabolite. It is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-cholestane.
11954130	-2.001361 2.4172187 -2.0294056 -2.0041409 1.4438754 -5.3576355 -7.3525085 2.1751752 -0.71515876 -0.5531735 6.651249 -6.3048263 -1.1128837 7.714472 4.5838637 -0.050660327 3.98279 0.06387754 -10.059711 3.9968896 -4.800671 -4.0950475 1.5207219 -4.4259233 2.2665935 0.30363652 -2.0131798 5.6024613 -1.1118747 -2.494531 -2.1548603 -2.2667482 5.876544 3.7452855 -0.71510327 4.339525 1.6355639 2.244181 1.8267901 -1.5559049 -2.1141963 -0.7990006 0.11040482 -6.645851 1.7768435 -1.5154877 7.1524005 -5.003407 0.78462887 5.0639176 3.5491488 0.18741491 4.7903333 3.365306 -0.38036698 2.717432 -5.928698 -3.6122844 -3.9072006 -0.17246857 -1.729661 -0.1457497 -0.8906768 1.9205674 -1.1914206 0.457948 0.8267335 3.13504 -1.7075353 3.107171 2.7970476 1.0331445 0.5277412 -0.5153689 -2.2611322 -2.530246 -2.7472985 7.4953113 7.589871 6.7409387 2.6199117 -3.5561714 0.14942989 -0.9354711 -0.10693859 -0.16900146 -0.7156411 0.0184066 7.310942 -1.4233617 -0.42145115 -6.1010256 -0.75796604 0.99781215 1.681974 1.5019268 -1.8220494 1.6336346 -5.909782 1.0452762 -0.051082257 -4.7430754 -5.8838167 -1.6502447 3.1263893 1.0440948 0.49018627 -2.3499336 2.135654 -0.7257311 -3.154412 -2.7492864 -2.169338 -1.3843485 5.436461 -3.6205213 1.71859 0.22834338 0.17813331 5.9253893 3.7572 -2.576943 -4.726753 -2.295373 5.6461697 -3.9206345 3.1079335 3.4186814 -2.5051258 0.967896 2.5556815 -0.37518796 -6.695001 2.6399288 7.833416 4.566731 -2.3267717 -4.4590983 1.6116716 5.031239 -1.7087004 -1.8571407 -0.11529235 2.9796095 6.866849 -6.055206 -1.6441027 1.7110348 -5.94133 -0.6107304 6.8217745 -2.6941273 -8.888282 1.7002107 -1.1092561 0.75573355 5.1831174 -0.28112546 -2.246027 -5.9290366 0.3010934 -0.8245362 -2.9435477 -3.2136452 6.3410954 -3.203525 9.297485 3.632738 -2.6439707 -2.7499332 -1.5132691 0.84311736 6.000629 -3.0669613 2.7078612 -2.1209924 2.9999514 -2.540104 -3.4144206 1.9025855 4.4625006 -0.6162348 -5.639723 -2.9290206 3.7925065 0.035541385 -6.338809 3.26725 -1.336625 -0.20521544 7.5233827 -1.1941533 -1.1204319 -0.15347555 -5.5573363 -2.004046 3.1873477 -2.637688 -2.9024384 -2.8783 2.7710574 -7.611034 2.4307864 1.5908084 -0.66868645 0.32114238 -1.9767295 -1.7995518 3.9562006 0.36260122 -4.103974 6.2907825 1.7318054 0.23361772 4.457587 1.0934454 -1.622852 2.0841007 -3.3462594 -1.9777305 3.2340333 -8.136636 -4.890566 -3.8881137 -3.3872998 -0.38823345 6.082189 -5.8427315 3.150735 -4.185773 4.3078465 7.934222 3.8503652 -1.1018451 -3.5593088 -0.26403922 0.045103215 1.9556035 -1.3457583 0.8346217 1.4387736 -6.3735085 -3.3111799 1.9006233 -0.8652611 -1.4209434 4.450476 0.84623986 -4.8535414 0.28385872 1.1470448 4.4215746 3.985489 -1.4171146 -4.322687 -1.6144296 3.1357594 -1.5045329 1.7987463 -7.2921133 0.6256523 -1.8119439 -3.546447 5.4853272 -6.896459 -0.8647425 -2.2960708 -0.04305078 0.9692995 4.72671 3.5919855 -3.8607287 0.23078498 8.558968 9.475382 -4.0573173 2.8516366 6.4118743 -0.93529993 -0.62938106 -7.781074 -5.9945083 -3.2134306 5.599616 2.2378418 -1.0776106 3.1941757 -0.7539288 4.608547 -0.34702063 0.63173527 2.6415648 3.4655836 -3.5433738 4.0493 -0.6915872 1.8725322 1.2921594 0.60061 1.8835516	3-hydroxy-2,8-dichlorodibenzofuran is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by chloro groups at positions 2 and 8 and a hydroxy group at position 3. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.
6971306	0.7315014 2.434005 1.5703298 -2.1361196 -0.81616616 -4.763333 1.162031 2.6844652 -0.7973835 2.518612 4.0042596 -4.223527 -0.15146485 -0.26860553 -1.7370052 -1.915936 -2.19185 0.16929418 -3.2164047 2.1733606 -5.777596 -4.2797294 -4.806862 -3.0780168 -2.1449578 2.4384038 0.76715153 1.7273277 -0.9999736 -2.6328201 -1.3538299 -2.6510823 0.13633674 2.2398782 3.3644402 1.176419 0.08711963 2.459009 0.417163 3.5157743 -2.2120097 -2.3954325 -1.2291367 -0.40502843 -3.6166537 2.1552448 1.4416176 0.10510298 -2.3331575 0.95051724 5.2043657 -0.5770869 1.5197647 1.828469 3.3842034 -1.1108131 1.5596448 -1.0682712 -2.4696093 -0.5240435 0.20940828 -1.9389926 2.5763707 3.0797496 -1.6776901 2.3529763 0.92738456 -0.098120645 1.7243723 -0.26443267 0.37449673 2.393588 -4.472309 0.15006213 -1.7668123 -0.00014131516 -2.7411191 -0.26060873 -0.60068864 2.2235775 -2.2256947 -2.4142346 -0.90466744 0.66153586 0.2698972 -2.3574831 2.9749866 3.322206 0.94477916 2.0452864 -0.6574657 1.1122527 0.0027242973 0.33713716 -3.357203 1.3896688 2.2772586 -1.0582786 -0.018297985 -0.41564316 2.5264292 2.146926 -2.8399882 -1.644977 -1.9391807 -1.7459495 0.35534823 -0.78504485 0.45035794 3.2943697 -2.575032 -2.2266564 -1.8451499 1.2618556 2.361902 -0.36736542 1.0091766 -0.9237991 2.8262706 1.2043396 3.5067022 0.0891284 -5.0875554 -0.8751011 -0.28123638 -2.8396327 4.5278106 4.8410506 0.11724498 0.88347435 4.093202 0.55680627 -3.2925758 1.6945289 2.3774855 -0.060160886 2.4569154 -0.46156955 5.9994626 -0.55099785 -0.40833184 0.14901426 1.26403 4.0827284 4.5311103 -4.0712867 0.7629337 3.894818 -1.8245313 1.4165797 0.84653294 1.4836926 -5.3182583 -1.2595671 1.0199398 1.1310575 4.3117614 2.9428558 2.5173564 0.17876087 -3.003546 1.7843237 -2.263464 -2.8265572 0.6683804 -4.558652 4.284605 1.1856185 -4.0620837 1.5628752 0.8985422 3.4838665 0.9883237 -1.0307592 0.2544678 -2.1125445 5.882193 2.2279968 -0.3118407 -4.606982 2.4211032 0.56259423 -2.2452192 0.026883963 2.0998445 -0.28185785 -1.5482271 0.26895872 2.134317 1.527403 3.7527792 6.280552 0.44975877 -2.332008 -3.41605 1.7093945 0.92424965 0.88767624 -0.2698681 -0.32613215 -4.606417 -0.6511464 2.5006163 2.9847367 0.7544278 0.09237956 1.4389284 0.916776 2.6069834 3.6102545 -0.4271432 -0.24617872 -0.8712267 -0.07972853 0.46427497 0.43210754 -2.94656 0.86304134 3.3630583 0.1354508 -1.1360497 1.1105376 -1.2860752 1.5711757 -4.41144 -1.5049552 -1.5494832 -0.32988253 -2.950633 1.804831 -0.57357335 3.0845463 -2.8084688 -0.96525055 2.0261421 -0.78430974 2.75927 -1.381185 0.06505518 0.65940964 2.0551505 0.7050261 -0.64666384 -1.5401046 2.270576 -2.4014747 -1.919583 1.0874207 -2.319097 0.8053721 2.4090006 1.1299667 0.5163691 2.707947 -0.32308176 0.7452009 1.4114789 -4.90152 1.5419319 0.69660395 0.6922639 -1.4582158 0.60553086 -1.0347371 2.4187598 0.8230401 2.7906306 -0.21409158 3.7364726 -1.559045 -1.1456583 1.8161811 2.833422 -0.08344269 4.3650646 0.31261864 1.2651968 -1.9212608 -1.530813 -1.127632 -0.09645807 -1.8824291 -4.07759 -1.013948 3.5127769 -1.1761516 0.083513886 -0.12656197 1.2301478 -0.13754983 5.0536275 -0.089131385 1.4262948 -3.0797591 -0.5993036 -2.7127516 -2.0109177 1.2559199 3.6687102 1.4749554	(2R)-glufosinate zwitterion is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of (2R)-glufosinate. It is a conjugate acid of a (2R)-glufosinate zwitterion(1-). It is an enantiomer of a glufosinate-P zwitterion. It is a tautomer of a (2R)-glufosinate.
133534	5.2464333 8.650431 -1.8896611 -4.1327868 -8.47438 -10.230586 -5.7544746 -1.8086298 1.5316703 7.2337594 7.9357505 -10.533678 -4.0355673 13.738843 0.43813944 2.3712945 8.173277 -4.4352007 -16.760008 8.345612 -11.735278 -13.145841 -8.689219 -3.4375722 -12.234278 3.5565095 2.1273987 18.367764 -0.02646862 -8.26936 4.194415 -1.3376013 -3.252142 9.5197935 16.831272 2.1490045 -3.0197134 4.216128 -8.800179 1.2541659 -7.608597 1.3903008 7.7293744 -2.2539942 -3.6635723 -1.9699298 4.8143806 0.26360732 -1.5292639 9.3362875 9.168466 -4.1494646 6.0944657 -0.5450614 4.1681795 6.940665 4.037828 8.451934 -2.8591201 -2.2803526 4.670657 -11.012522 0.8659085 15.338275 -5.22035 -3.8563466 6.709032 7.556047 0.5983038 -6.5566864 -5.217289 7.6149487 -9.549553 -1.9070399 3.2609212 -6.130427 -7.1611724 11.601135 4.943223 8.0717745 -5.588387 -2.6941812 -1.4380802 9.016302 4.237766 -10.447798 6.4911685 -3.7462177 15.632236 -5.6038747 2.4598355 -5.1709676 -2.7668636 2.0171063 -2.9439828 9.08564 -0.019944444 4.2807927 -5.3622894 -2.780046 3.575048 -8.4852915 -9.31326 -1.0829229 8.412282 2.2990646 -11.130233 -3.0649762 -6.8791943 7.4026623 -9.597988 -3.2452722 2.7021909 -0.21724333 8.647035 -6.7096534 -2.0283303 3.1410174 7.899789 8.719271 4.2996173 4.267596 -7.0571895 -2.1050162 7.1305947 -13.422272 12.741387 9.328248 -7.871866 6.589376 6.1506796 2.6833231 -13.5715475 2.9257898 11.348405 1.0254384 4.8332624 3.7120218 11.5747595 8.24969 -7.911238 0.21002209 -1.4970089 5.746245 4.7765026 -8.251153 -6.598322 7.0298357 -5.278877 -0.3002527 -2.8571625 -1.6621671 -12.219223 4.532433 6.458347 -2.7823036 7.821134 5.9342465 8.213688 -6.4650617 -8.898292 2.209559 -6.6080155 -6.195903 -10.620604 -1.7935501 13.629604 3.0844243 -5.6804166 -2.5691118 -1.5907425 9.770815 2.1087685 0.69939685 -5.535902 -3.277753 4.704998 12.552531 -4.796244 -2.4914055 -3.4285007 5.192639 -9.510676 2.0116553 6.2426763 -0.09232381 -0.90997076 -0.52046865 5.387259 5.5612516 6.9005275 10.207673 6.023569 -8.023078 4.8522406 2.755291 6.6788297 2.3799405 2.6935813 3.7790842 4.9434876 4.171392 7.199071 8.425716 6.7317815 6.3611403 3.0153952 -1.4828248 3.5380147 4.4462123 5.396751 -3.8097634 -7.5919 -2.78543 -1.2042228 6.5135016 1.333741 -2.6924343 -0.36527625 -0.7429868 2.1964443 -6.899647 -3.1987345 2.5886617 -2.3618958 -6.9079633 -6.3573494 2.6397083 -3.4474437 7.6268845 1.4733285 2.1093159 3.5216162 0.02504468 5.39362 -0.13326178 5.0298095 0.6544705 -2.6318069 -10.300003 -7.920805 0.32046276 -1.4065989 2.1557364 0.37377214 1.1836184 -3.4884105 3.7477782 -3.4590557 -5.5017653 5.7294364 1.4812456 -3.0204093 6.2928677 1.292047 6.9272094 5.8590364 -4.202354 -0.57042164 6.140881 -5.19453 0.7588253 -5.6896167 1.2883785 -3.2737153 -1.2312304 4.746457 -2.311147 8.262749 -2.3982882 0.46645117 -4.180998 -7.353499 3.7489657 12.752721 1.9915338 0.1607002 -2.7613888 -0.8948696 -5.903209 -8.851606 -2.6034274 1.1551886 4.857528 5.663805 -7.948653 -14.032786 -1.6376463 12.333547 5.419264 3.72297 -2.7999995 17.477894 -6.553328 -6.0089016 -16.402079 -2.1492467 -3.0335333 2.655456 5.760922	Castasterone is a brassinosteroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 6-oxo steroid. It has a role as a plant growth stimulator.
46878523	-1.4147062 3.7804804 -1.6134464 -1.4008832 0.92348886 -5.5827527 -4.77173 3.1306114 -3.2853875 1.8258954 3.5717673 -4.172026 0.8298931 2.2309058 2.3532574 -1.6185843 1.4607836 1.5733324 -7.9417458 3.3954906 -4.7729626 -3.0102296 -0.75380737 -5.520361 0.42892238 1.1005967 0.7587383 4.969677 -1.7921411 -3.943575 -3.32897 -3.344353 3.917872 2.3739798 0.68942684 3.7997315 1.6143576 2.7356534 0.008364275 3.2380972 -2.4662325 -0.6045294 0.7485779 -2.603489 -2.617926 -0.54081774 4.410765 -2.4357576 -2.3892334 1.8880659 4.509183 0.56164026 4.783135 3.0560865 0.8687591 -0.8767626 -2.3200443 -4.8032856 -4.1018977 -0.78602797 -0.07776129 0.7566549 0.38951826 0.30777222 -2.9451854 2.3544016 -0.5190269 2.0928762 -0.5259911 1.3057867 1.1073456 4.8236933 -2.8111086 -1.7453667 -2.0303648 -1.1342857 -2.9785106 0.9007926 4.2844863 6.264289 1.1509804 -3.3116586 -0.7972716 0.8219886 -0.67729723 -0.70796514 1.0733081 1.1614219 2.3973234 0.29238227 -0.31967127 -1.2619474 -0.0628894 1.9972405 -0.43588287 1.872307 -1.264776 -0.8832454 -6.024001 -0.77505064 -0.45462787 -1.7638656 -5.28431 -3.105062 2.7349389 -1.3548428 1.8940743 -3.0549612 0.8102356 2.585765 -0.34991306 -4.381245 -4.2084727 -1.4231684 4.543937 -2.8223915 5.7624507 1.4662205 -0.24695346 5.165307 2.6449587 -4.026053 -3.5884643 -0.32211643 3.3085785 -3.6782043 4.2908745 3.981394 1.5862296 3.248925 6.609048 -1.4008483 -6.4995923 4.3562493 5.547763 1.8032557 -1.1608983 -4.2070556 3.8598034 5.1138096 -1.6682748 -0.814778 0.40245545 4.3277674 6.8434105 -5.8363996 -1.0217234 2.3324075 -4.9496217 1.9097391 4.719114 -0.6904377 -7.6891336 -0.90617085 -0.22568145 -0.6078682 6.1594224 -0.46169382 0.8007775 -5.177807 -2.365287 0.5208431 -2.6739793 -3.8754938 3.7718256 -5.970323 6.5043015 3.2134483 -2.9265828 -0.81224144 -2.9304795 0.05091393 4.9312654 -1.6748428 3.2762556 -2.2856627 2.2880504 0.19062552 -2.2147994 -2.8150024 8.419194 -1.1762367 -2.7226298 -1.8466754 4.5817924 -1.2849554 -6.154966 2.651708 -1.4087626 0.16276379 8.31256 1.5035386 -0.27647403 -0.881081 -6.0003076 0.051844686 3.0974727 -1.1010852 -1.7577348 -2.3757865 0.27861395 -8.155256 2.731125 1.3926419 -0.5469241 0.9919823 1.6346488 -1.125967 4.960631 2.403507 -2.7084346 6.4406614 2.9827466 0.19828813 6.472464 0.10715978 -4.063402 0.36364657 -1.2965233 -1.4106777 2.7086887 -4.0038705 -4.100283 -1.2136596 -6.1694374 0.8591512 2.933824 -3.4442759 1.459494 -2.3334916 1.38022 5.085376 -0.30055943 -0.62939376 -1.0504223 -0.5683867 1.0036544 -0.5595976 0.15476441 1.0955627 2.966725 -4.4598045 -3.0411432 0.46992478 -0.5179375 -2.5859385 3.0688677 1.8585863 -2.8438601 2.5420008 3.7867558 3.977907 1.3387355 -0.0376011 -4.7651763 -0.12538573 3.9068108 -4.868077 2.1211514 -5.19833 0.1581777 -3.4634056 -3.2805932 1.8390608 -5.0585213 -0.22468337 -0.11715182 1.5443447 1.3732547 1.168883 0.68712306 -0.5544011 2.2934897 7.9211526 6.893513 -3.6625154 2.8924282 2.7557752 -3.120914 -1.6140505 -3.8913257 -4.3268485 -4.103585 2.2352226 1.9386107 -2.5861256 3.1958845 0.013791323 3.0938098 -1.7632079 4.349017 1.5116298 2.8653407 -3.6520436 1.781574 -1.176677 1.3283898 2.3791885 3.2195365 2.3589687	2-imino-3-(7-chloroindol-3-yl)propionate(1-) is the conjugate base of 2-iminio-3-(7-chloroindol-3-yl)propionate arising from deprotonation of the iminio function. It is a conjugate base of a 2-iminio-3-(7-chloroindol-3-yl)propionate.
29574	2.6574836 6.801111 -0.47035533 -2.585599 0.9905551 -6.740566 -5.178201 3.8309896 0.7490579 2.4193265 7.2881613 -6.309781 0.76673836 4.3537245 2.117178 -1.4701586 -0.213996 -0.9197093 -6.3649077 3.0599012 -4.8289943 -5.723376 -0.6977191 -3.4572318 -3.3555539 0.24247502 -1.0346897 3.6281319 -2.2108665 -3.596536 -2.6658857 -2.1573346 2.4756598 3.2332287 0.6768454 5.575664 -1.0299451 4.9754777 1.1468133 1.6309769 -2.369687 -2.3823364 -0.08276832 -1.9740924 -0.13301027 2.252491 6.0031734 -3.0574088 -2.073012 0.7014249 5.7323565 -2.1873646 2.3571682 4.416596 1.1133908 -1.3171705 0.5878931 -2.1390564 -4.6787086 -0.13602468 2.330001 -0.26522833 0.34006006 -1.4060603 0.45800883 1.8464357 3.032466 4.493748 -0.896163 0.8981967 2.1656919 -3.2926645 -0.17920381 0.35404313 -2.1342318 -4.052467 -0.9407693 3.6271758 9.3292465 1.2616684 0.106339134 -6.379692 -1.948379 0.6984499 1.8797978 -3.3537335 -1.4176985 1.2517172 2.8164515 1.2733289 -1.6276968 -0.9020292 -0.49601775 0.6154465 -1.8924695 2.0384285 4.3057313 -2.7220478 -2.7891884 0.91929805 -1.3139101 -0.795995 -2.316742 -0.5545093 -2.8416674 -0.77976006 1.6556479 -4.609837 5.342741 -1.1534935 -7.1888685 -0.2733986 -0.6398116 0.16753381 2.6127677 -1.5955703 -3.3935921 -1.4770191 1.342813 4.4139705 4.924816 -1.2580125 -4.8192105 -6.924253 5.547884 -2.5759678 4.912821 3.0746999 -1.9178604 1.5031062 -1.2205839 -4.1454372 -4.5613565 1.7627678 1.8683931 2.964982 1.332983 -5.874147 4.9754863 3.0109186 2.4633944 -1.5863265 -2.2585962 3.2991068 6.9713755 -1.8663347 -0.4335022 7.025329 -2.0317523 -0.20808977 4.0366926 -2.3670335 -5.680078 -3.0802467 0.34389862 1.5440397 4.006026 0.90162456 -0.95296675 -0.8345111 -2.6017408 -0.033462197 -4.449254 -0.32921222 3.1190627 -2.775673 5.0901537 4.837978 -4.743868 -4.9993386 2.4709022 1.5896206 4.815867 -4.3904552 4.7827854 -1.2404665 8.117742 3.2632606 -1.8234222 1.9883889 1.594002 -0.24623376 -4.416504 -3.3684108 0.30705827 1.8935364 -5.4405537 3.448969 1.6968789 0.067287244 5.118249 3.3434815 -1.6927416 -1.6918864 -8.556439 -1.0823247 0.8781004 -2.3289068 -1.574755 -2.1331196 -4.1037927 -5.0633945 3.6446314 2.3431697 -0.8149604 -0.5180464 1.5896227 -2.4799964 4.2414565 4.4593325 -3.4687326 5.967379 -0.4579072 4.1450024 1.7791706 -2.5804548 0.36947745 1.650075 -1.567867 -1.4307551 1.0092294 -4.605432 -4.4914093 -2.2122715 -1.9429284 -2.829743 10.2396965 -6.6481366 2.668741 -6.1981072 1.2660584 8.34058 1.9337144 -0.13826394 1.1624358 1.3593543 -3.0800529 1.7030514 3.9914672 1.0896497 3.1559007 -4.4825807 -3.2709277 1.8016922 0.7052177 -1.5070157 6.024724 0.8530315 -3.523295 2.7856743 -0.3793854 5.951833 6.1562247 -2.3856401 -5.704639 -2.732946 4.1838446 -4.655044 1.6122522 -7.565442 2.8625042 -2.653197 -0.04534503 3.6422026 -3.7753348 -0.76130795 -0.034774803 2.4843905 2.201326 4.159219 2.0869288 1.8049355 5.477835 6.756477 8.260974 -4.1766825 6.4260964 1.1583691 2.475132 -1.2066445 -5.647319 -3.8128133 -3.596685 2.832068 4.2545934 -2.933144 1.7529852 0.16306712 0.9496194 -1.5444142 6.136876 2.3212223 2.566797 -4.435381 5.022837 -1.2832385 -0.04627371 -0.15796757 1.1541696 0.9238743	4-amino-2,6-dinitrotoluene is an amino-nitrotoluene that is 2,6-dinitrotoluene substituted at position 4 by an amino group. It has a role as an explosive, a fungal xenobiotic metabolite and a marine metabolite.
115012	7.549412 4.8075023 0.91945934 -3.834796 -6.0843205 -3.7685294 -5.0171084 -2.1777663 5.52624 11.319665 12.528533 -10.178517 -5.3214087 16.382479 5.9166374 0.9100837 19.137295 -4.68017 -11.47544 6.338078 -3.9466648 -17.990896 -10.704736 2.4493678 -11.458337 5.141945 -0.8583026 18.437452 -0.21131091 -10.469797 3.5441003 2.675547 -3.1686716 7.9081697 15.207596 -0.5081364 -2.6684668 7.5346756 -7.7330284 -0.52532864 -9.040196 5.593447 20.53922 -4.846819 -3.5209394 -0.8477431 1.0264208 -0.13615918 -2.8223188 6.0926776 7.521929 -9.599607 7.1992974 -0.12990856 2.8880622 13.925655 -0.44748837 13.268499 -1.649726 -1.5416095 11.631295 -10.746619 -4.2099714 19.0125 -6.5505986 -7.0972695 2.9113655 5.199761 0.9199395 -6.107698 -9.559444 0.28816265 -11.223865 -1.9854723 7.586781 -5.6166863 0.74240804 14.176217 4.8422275 5.4302163 -3.7639923 -1.6573999 -2.0679598 10.598694 3.6870244 -5.8403454 5.306292 -7.624876 13.99944 -3.3510318 7.0832458 -2.257837 -5.6017404 2.8554647 0.09558245 7.701907 0.36243314 7.0559306 -9.113481 -4.5097938 2.2793093 -14.055824 -7.434478 2.9521847 7.621597 9.143878 -9.581322 -11.972853 -4.1057906 12.191619 -12.2568865 9.164454 5.5937443 -2.2049851 10.761163 -7.758978 -0.5614179 -3.3896859 7.973048 12.467168 5.457155 6.545361 -5.173891 -2.2042527 12.998675 -15.532408 10.656016 3.5349438 -5.5011997 10.810087 -0.09453397 2.0964413 -13.030049 2.5886142 12.736027 7.247156 4.85204 2.7852361 14.567241 10.639372 -10.007022 1.2294365 2.7809072 5.4413295 3.2918754 -10.698363 -11.050586 6.6271906 -6.0917006 -0.46598953 -7.1100893 -3.0960994 -9.358601 4.605505 8.128321 -1.3157651 6.431581 7.3510356 12.04327 -6.1791763 -5.3946743 2.945935 -7.631224 -3.9104881 -16.461576 2.346669 13.747122 2.834489 -8.964983 -5.366063 4.565746 9.3446 -0.0047281235 0.8300962 -4.3730025 -4.06729 -1.9946069 9.586741 -2.852278 2.7378433 -8.467601 5.888391 -10.4577875 -0.48053718 7.978084 0.4066744 -8.748591 2.5683875 2.8994205 1.637171 11.117445 6.970553 4.936746 -9.021542 7.641796 1.467401 9.931408 -2.4507668 2.6036472 4.4629917 5.364783 4.6289186 7.4735217 12.316256 4.9082866 5.2737503 8.78783 -1.0238134 4.6583686 8.535467 1.3068857 -0.55529636 -11.127502 -10.469424 3.7044208 1.8103293 0.32916415 -1.971489 2.3512616 3.0848706 7.5212708 -7.781338 -6.4679737 -0.2462987 1.1132776 -13.880124 -4.34686 4.414803 3.3507895 10.026559 -1.7896293 1.4167432 5.1431074 -5.4759626 2.3956392 3.7065945 5.427505 -0.40294528 -5.024625 -15.36011 -7.444331 1.7327142 -7.6252966 3.0850363 -7.960725 -2.5016093 -2.25462 8.887568 -5.4325686 -7.8729496 0.75687873 1.9832594 -5.1758323 1.327755 2.1337087 12.5376425 6.2984543 -5.9295573 3.034138 0.24879691 -12.891167 2.364505 -7.778259 0.13808894 -3.8090248 -7.688474 5.2406144 -1.0538688 7.1978235 -5.709636 1.7396439 -1.1201012 -5.6584506 14.259263 9.819695 0.6858859 -3.5017061 3.2598338 -3.1194432 -7.6549344 -13.942243 -3.7075665 0.10696233 0.33920085 -0.7812779 -7.833822 -16.54557 0.80637455 13.788948 6.8282695 8.224341 -3.223456 19.555279 7.02859 -7.261117 -18.54259 1.9650614 -4.4460444 4.5733156 9.227739	Soyasapogenol B is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 22beta and 24-positions. It derives from a hydride of an oleanane.
71668283	8.530041 15.935244 7.011049 -13.901552 0.38885176 -14.6836605 -8.943655 9.504307 -12.513299 11.052244 22.300758 -14.028255 5.9738054 -4.1258774 -1.7122586 -9.057946 1.3299539 13.020379 -21.37295 1.8311976 -10.72482 -6.8398905 -1.3371811 -22.364052 -9.377274 12.651593 2.043918 19.696272 -11.94237 -13.784003 0.12114123 -13.219627 -6.6136565 10.78325 21.541922 12.617641 -4.80405 24.368141 -1.4369202 13.758342 -3.5384226 -18.486725 -4.0095754 -7.8134356 -19.803291 3.7611265 -0.93664044 5.8784184 -5.6759663 10.094339 21.291368 8.793469 14.36281 12.201097 11.006236 -14.277154 1.4275151 -2.3046718 -3.418079 -7.2704625 -0.99923754 -20.538404 1.5971415 25.191185 7.263176 3.612244 3.8963919 -3.8821754 12.711606 -9.591078 3.3597167 -0.7764444 -12.13432 7.8493056 -5.7594914 4.398507 -8.520355 14.022769 5.393795 7.297791 -11.670143 -3.4713008 1.6833918 16.049622 4.433444 -1.9344413 5.955187 8.479291 22.521667 -13.099608 4.203976 9.7471075 13.1268015 -3.9558249 -5.6911006 -0.4345113 6.1301827 -1.4024565 9.221256 10.612711 12.009226 7.6571207 -11.564032 -3.1884053 -19.55526 7.4388046 2.8458247 -1.9376018 7.377017 18.594519 -9.782877 3.3670528 -20.11449 -4.3724356 4.039293 4.1348863 -9.744498 8.57109 15.475492 16.21879 28.013353 2.624048 -8.191794 -1.337422 14.020273 -35.6566 20.59814 28.062422 -0.70943224 18.463587 22.935043 -13.193802 -11.141126 9.746212 17.944216 -5.012733 9.34652 3.4252677 27.727459 4.794 -9.293768 -0.54013014 2.2541068 11.131078 23.945564 -31.615477 -5.645832 24.720901 -16.945887 1.4989649 4.1755834 1.7067301 -19.551662 2.1838787 -6.485719 6.757631 9.806058 22.151896 30.687006 -4.6157994 -23.747646 8.3432045 -9.608172 -14.664925 17.599146 -2.6296716 12.383826 19.23711 -14.070837 15.241828 7.9683046 18.36563 -1.8908155 2.5869243 -3.2227573 -0.8230091 29.533985 9.352411 -16.997885 -21.398293 3.6677432 5.321654 -10.530292 1.7370973 13.87739 6.3296976 -5.4072475 0.6136277 10.788987 15.962372 5.5761385 28.733667 -0.9140746 -3.1421506 -1.7240809 5.540745 7.916273 11.61327 8.493698 4.303761 -13.424564 -0.14607197 7.277868 7.196721 6.5035653 -10.156386 3.0791414 -2.828382 4.007719 3.1702857 -9.9962435 -0.97166836 10.494266 -17.368938 2.0516338 -2.9555373 -7.0880446 -7.750492 20.14317 -5.9284844 -7.678813 16.13135 -13.055019 9.453083 -36.743214 5.365725 -13.47191 -1.5671235 -12.828129 13.133654 5.770984 8.034148 -8.764489 -12.716266 6.382427 0.65786386 25.824774 -3.769024 -12.323069 -3.8567529 0.1486088 -2.7494738 5.1604066 -7.7256746 5.8957415 5.4807887 -0.27748704 -0.35872778 -7.9164243 20.653471 15.371434 1.1220053 -1.6057955 2.472888 5.5356526 -6.438198 15.426711 -15.940291 -12.665061 -8.898159 8.277396 -10.964234 -1.2528486 -10.03434 12.177217 0.84685075 6.0072236 -9.251047 18.563555 -7.9310045 -10.610618 -3.6795828 5.0303583 4.4153705 4.8837905 25.811026 -4.1480412 -7.9688807 13.984369 -7.7533956 -9.093181 1.9692297 -11.353474 -1.4975379 19.017563 10.959319 4.227554 -8.769753 13.34881 10.712249 18.563541 5.3014703 13.486402 -4.655652 10.231045 -10.375853 4.5454226 1.1152707 7.258699 9.348598	1-palmitoyl-2-arachidonoyl-sn-glycero3-phosphoserine(1-) is a phosphatidylserine 36:4 that is the conjugate base of 1-palmitoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic.
53239753	-3.4561815 4.971529 2.4495213 -0.7028685 0.09927674 -16.194715 2.2196665 -1.2381091 9.699882 3.899209 -0.515062 -3.9512262 -8.108229 5.428212 4.0584936 -1.1606265 4.9029355 -7.8087983 -19.57324 8.765369 -4.9800835 -13.791971 -8.998228 -3.7094972 -6.808474 1.9226272 2.1020977 5.0360403 1.6972654 -5.5897007 2.3497534 -1.6719209 2.3221288 7.3971786 13.850722 0.546582 -4.4435635 8.037261 1.9065547 0.46441567 -8.712343 3.6201744 -1.4509234 0.55682707 -2.6371548 -0.5231371 -0.73252326 5.5656133 -0.62567693 17.47581 5.889826 -2.5245702 8.643674 0.764416 13.027607 0.5333423 -3.4550118 8.799056 -2.7650032 -1.4849024 4.1174397 -5.7533855 1.6190422 4.358885 -5.6548405 0.55662614 4.189594 3.9818933 -0.861851 -6.355112 0.8560174 3.6153798 -10.034248 3.2165964 -0.12108167 -5.820919 -14.44762 8.579214 0.12573525 2.1819196 -9.046736 -5.9623117 -4.7905245 2.940389 4.7434683 -2.5114293 7.1515594 1.2843211 6.5580235 -2.4533641 -1.7423291 0.03769697 -0.3654736 3.6459274 -1.9328245 -2.916461 7.1552916 2.6017995 0.5926475 -3.4614651 8.189346 -1.5010539 -11.1937895 -0.43487126 8.274847 3.117076 -1.9479233 1.1608095 0.97966075 4.346286 -6.973266 4.844241 2.7229283 -1.5471663 11.652601 -8.421581 -2.5424266 5.1038647 8.153813 6.4711447 6.967555 2.641585 -8.330764 -3.3983326 5.580121 -15.42228 13.974159 6.7072396 -10.798882 6.983645 -0.0760774 4.271041 -11.347643 14.046901 17.180044 3.1462646 3.6474404 -3.095138 13.758374 11.613991 -6.1997833 -0.4694088 2.589112 3.574291 17.208113 -5.9727964 -6.5437946 13.138688 -10.804589 1.1339138 6.509482 3.2369335 -8.381016 4.0777206 0.32017392 3.2635226 15.210184 7.3227277 16.115828 -4.5094104 -15.194187 1.3788558 -7.1580086 -0.66793835 4.446071 -2.1097567 22.215532 7.024058 -9.707724 -0.33011967 6.9532647 10.059154 6.3185573 -0.601587 -2.7471352 0.16744085 10.535022 11.075677 -2.802155 -1.7177007 -8.806937 1.3394964 -8.406212 0.31011137 0.3580064 -3.4179366 1.5612304 -5.9603148 2.8621898 -0.56902623 5.8766756 4.435545 2.6286879 5.1268387 1.2723954 5.303248 1.8320382 1.0946119 2.073747 1.7349929 0.5873835 -1.2877051 4.41593 11.110479 3.627031 -0.3778401 -1.2592254 0.7607328 0.15939504 5.9100933 1.8905395 -1.9615644 -5.7258034 -2.777895 -4.1831794 7.0528474 -1.5218174 0.41608515 3.456501 -4.597557 -1.4603928 -0.3403612 -1.0293423 7.93821 -3.493579 -7.6951547 -7.665783 2.7350779 3.2879367 3.8753905 0.015179172 1.9298505 1.6398311 1.4105377 -2.337998 0.9958684 7.7843237 -0.80807924 -11.224553 -5.307433 -2.8983877 -0.6495757 -1.3390839 -1.9727741 6.82721 2.0315335 1.8667982 -5.419997 -2.3350782 -2.6756182 3.4007235 2.9400802 -5.4499297 5.781832 5.0256524 6.727253 0.60962427 -11.349317 -4.7516527 3.7562063 -6.076661 -4.530863 1.2202402 -1.0008357 1.1789484 -2.3124819 5.7002077 4.589789 8.731659 -1.5547241 0.8888957 -0.5150638 1.2007989 1.1636461 11.704967 10.734146 -1.7165728 -5.096515 5.8237114 5.6573377 -0.9604038 -1.906851 2.7103107 0.9277991 7.6660423 -7.2989135 -4.9059386 -3.2906322 10.112302 3.1655002 4.3153934 -5.735236 14.266169 -2.0785935 2.434103 -13.068061 -2.0095696 -3.1322622 6.5215383 3.1589105	Alpha-L-Fucp-(1->3)-beta-D-GlcpNAc is an amino disaccharide consisting of an alpha-L-fucosyl residue attached to N-acetyl-beta-D-glucosamine by a (1->3)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
91826597	0.4843035 5.348477 1.0604349 -1.7874084 -4.917512 -8.5343275 -0.93300974 0.0401268 1.6417723 3.0829396 3.316278 -2.064667 -3.004321 2.9032128 0.2658854 -0.16281635 3.77924 -1.2781261 -10.038736 4.676119 -3.5231447 -8.901836 -5.5297055 -1.2058694 -4.381242 1.967047 2.7655642 4.8103256 -0.21116655 -3.4017756 0.27990776 -4.239814 0.096900575 4.6931996 7.860622 2.4921217 -1.051312 3.5987349 -1.4688609 2.2575846 -5.0766044 1.811171 2.7324305 -0.018133014 -1.9365537 1.3459026 0.32828087 1.8194075 -3.885672 5.324923 5.0832977 -1.0705483 3.3230972 0.88699317 3.4129512 3.5475857 -1.3193678 5.1485987 -1.2200776 -0.39597023 3.7679007 -3.3730245 0.36074257 5.827057 -3.4620967 -0.7994607 4.033915 2.6055877 0.8304593 -4.7186947 1.2286166 2.6468804 -4.7244673 0.10220262 0.93480456 -1.205847 -4.0756106 4.3818817 0.7093449 3.3115354 -4.539968 -4.7364507 -0.6908894 2.6287193 2.4304118 -3.5675364 1.8758264 0.66895634 3.5131269 -0.5183541 1.012562 -0.68739635 -1.1757182 1.6843599 -1.9455836 2.8102317 2.463152 -0.033603467 -2.908813 -2.1692717 4.144605 -2.0952735 -5.476371 -2.485154 3.6263318 0.7026338 -2.6426132 0.7288407 0.14316788 2.0064878 -3.6992385 -0.053763673 1.0348293 -0.25403988 7.3940988 -2.8051064 -2.0336988 2.0132732 4.262513 3.0340023 2.0257628 0.96338224 -4.503833 -1.6562544 2.7944174 -6.6912856 4.655184 5.9740224 -4.735221 2.6646388 0.4007988 2.832701 -7.5241985 4.1269193 8.78048 -0.31903613 2.2853806 -1.0986439 8.226773 4.541744 -0.55518955 -1.1273539 0.27025238 3.6513443 6.107275 -5.1875362 -3.735796 5.496272 -2.0509334 -1.0590872 0.49723265 2.5350504 -5.2691092 0.58850014 2.4746447 2.278579 7.053528 3.4232447 4.9637475 -2.3679802 -6.7460146 0.82313967 -2.302813 -1.4892211 0.521399 -2.3093274 9.677443 2.2901344 -4.951314 -1.2156056 1.0969224 4.7459793 2.9561143 -1.8270129 -1.8886249 1.3285445 6.4352694 5.7481284 -0.711521 -1.3477632 -2.654727 -0.96276975 -6.506791 2.4359236 0.90900075 -0.45218515 -0.70056623 -1.2655982 2.5259576 0.37461448 4.651663 4.256014 2.5745633 -0.088665046 0.31517327 3.9750402 5.12348 1.3275167 1.5915233 0.05424334 -0.6515472 1.4764159 2.6893117 5.2479224 3.059471 0.28598732 2.3129523 -0.3754648 3.0916283 3.36966 3.1223688 -0.7235255 -2.6272485 -2.0380428 1.2465081 0.5564404 -0.82182103 -1.6249582 1.9796555 -0.613471 0.030636907 -0.0078324005 -1.707034 4.4325304 -4.037935 -2.4478056 -2.873593 2.5892782 -1.4169165 2.9143894 0.55473936 1.0441232 0.49753267 1.2065386 1.3699051 -1.7975851 3.0961554 -0.57770026 -4.893736 -5.586229 -0.5805601 -0.497115 -2.5610611 -0.2349264 3.678806 -0.96591437 -1.9719338 0.21056208 -2.6998684 -0.6684526 4.2647824 1.027629 -2.3943436 4.5120783 1.9820454 2.0839024 2.0053656 -3.2687058 -0.6671748 1.8228729 -2.705544 -2.6597657 0.537554 -0.24447832 -0.51951617 -1.0828704 4.1524196 0.3168586 4.6909614 -1.7038602 0.67855567 0.6025988 -2.0798748 1.9179449 5.220114 5.202494 1.0085242 -0.9726798 0.18608485 1.1408255 -2.4752243 -0.05960139 -0.24817465 1.315449 4.001521 -3.3349059 -4.5457983 -0.5712203 4.8190184 2.594534 4.0626607 -4.697502 8.996031 -2.2008333 -2.2642462 -7.032699 -0.9786957 -2.356173 4.8303533 2.5941205	(7R)-6-deoxy-D-manno-oct-7-ulosuronate is a carbohydrate acid anion obtained by deprotonation of the carboxy group of (7R)-6-deoxy-D-manno-oct-7-ulosuronic acid; major species at pH 7.3. It is a monocarboxylic acid anion and a carbohydrate acid anion. It is a conjugate base of a (7R)-6-deoxy-D-manno-oct-7-ulosuronic acid.
10037656	0.20795244 3.3293538 -1.3098563 -2.2345715 -0.6052092 -4.766205 -3.5024126 1.2236667 -3.2631729 2.4973905 3.6009994 -6.3299665 -0.43528092 4.988653 0.5266782 1.1414554 1.8502123 0.019137897 -6.184707 3.7478876 -5.6901054 -3.3964593 -2.9916928 -5.531384 -2.037509 1.3861026 0.035755023 7.767984 -1.3516448 -2.844114 0.77545166 -1.7319094 1.1676509 2.8014286 3.5260565 1.9884409 0.066201344 1.8772638 -1.3917276 2.480204 -4.854373 1.2800332 3.4401305 -0.83942735 -2.27146 -1.7494768 4.829295 -0.9802486 -1.7223846 3.975604 4.453462 0.2640124 0.93026567 1.1681674 0.2668178 0.55085474 -0.19927776 1.1220248 -1.869513 -0.208828 -1.0952848 -2.7661867 -0.12816326 5.0197363 -1.1093658 0.60993403 0.9317876 0.7333286 1.1735349 -1.2880147 -0.87676704 3.5583363 -2.1764836 -0.19803065 0.09364926 -2.7212389 -3.341604 6.217889 3.1695518 4.1502666 -1.2006257 -3.3848035 0.36738682 2.3129265 1.1754117 -3.603369 1.9586687 -1.0700549 7.2378964 -2.2215104 0.6240503 -4.0471516 -0.8613235 1.6377863 -0.8559289 2.8839505 -0.6144481 -0.21793438 -4.731862 -1.1531523 0.3217673 -2.4549313 -5.809443 -2.3479314 4.534644 1.3866708 -3.0140376 -2.2075977 -1.240099 3.8640292 -2.822902 -3.8447635 -2.1146924 -0.62222195 5.0564194 -3.8347461 2.6265857 2.042816 2.6616914 4.271005 0.3130021 0.7168205 -4.972398 -1.8066685 4.562623 -6.1412883 5.231883 6.035298 -1.4465182 1.6297433 4.3252125 1.5071903 -7.8797636 3.0523298 5.5063906 1.9545484 0.74901515 -1.2818283 5.0719757 2.3496711 -2.8850722 0.05236543 0.8977269 3.4716792 6.650958 -4.5008116 -1.9718256 3.9853253 -3.9653692 2.2463658 2.6470535 -2.146997 -7.5071917 1.0776407 0.8569111 -0.49135727 5.05812 1.7455386 3.5463195 -4.1884155 -4.0901523 -0.0045297816 -3.8488197 -3.2474644 -0.72826767 -3.3869727 8.74332 2.9399157 -2.0589943 -2.22576 -1.1025782 1.682615 3.7772748 -0.075443044 -0.21097827 -2.4904788 3.6997473 2.8892689 -5.8552475 -0.9545893 4.2337236 -0.23671803 -4.9371862 0.39378405 4.6204495 0.013717264 -1.6409715 0.17260337 -0.023793548 1.152712 5.8725777 1.7234594 2.4384344 -3.5784097 -2.4345117 0.99643433 2.2662454 1.8351904 0.6769052 0.5161022 0.00047287345 -3.1221564 2.3811777 3.50172 2.0920448 1.2790953 1.2152184 -0.7519492 1.9526827 3.719932 1.0814977 1.1791962 -0.45180917 0.22692657 3.0891514 2.2108815 -2.9848819 -0.9357075 0.2778343 -1.9225373 2.5623283 -4.17778 -4.929163 0.06145012 -4.6279716 -0.8097793 0.61914724 0.21393444 -2.0997815 0.37614465 0.98194957 3.4791245 0.47154832 -0.5835936 -0.46792683 0.79182184 0.7808118 0.850535 -0.14789659 -1.1897168 -2.0853047 -2.4197655 -1.7360376 1.7835248 -0.22971849 -2.178471 0.7492075 0.97528815 -3.708855 0.18604758 3.776576 3.8787906 0.4538243 1.7552981 -2.754536 1.97026 3.4013255 -3.9742274 -0.59875005 -1.7419317 -2.5498955 -1.8611348 -3.0671067 0.8209092 -4.38365 -0.6032528 0.74875355 -0.79602945 3.7056084 1.5877098 0.08460456 -1.6327411 -1.5416541 3.9866862 8.262863 -2.2785199 -0.05280984 -0.04930164 -1.4940484 -2.0096576 -6.186392 -5.4250674 -2.7628314 3.4045923 3.5250704 -4.2829905 -0.27806056 -1.9239372 5.313017 0.5884216 2.3518348 -2.1025515 7.4065557 -2.8233237 -0.7187721 -6.33893 0.34096307 -1.3887099 1.3694034 4.1924167	(2S)-2-(4-{[(1R,2S)-2-hydroxycyclopentyl]methyl}phenyl)propanoic acid is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-hydroxycyclopentyl)methyl]phenyl group (the 2S,1'R,2'S-stereoisomer. The active metabolite of loxoprofen. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a xenobiotic metabolite, a human metabolite and a drug metabolite. It is a monocarboxylic acid and a member of cyclopentanols. It derives from a propionic acid and a loxoprofen.
185958	-2.872496 7.7121634 -0.5171319 -2.676653 -0.3604287 -20.318928 -5.029718 2.3835518 7.957921 4.4700985 5.4462075 -11.867561 -6.5647483 17.655798 9.527685 0.2549041 10.763012 -4.7282805 -28.199898 11.435478 -7.4840393 -15.606617 -5.8070035 -8.898015 -4.1045485 1.692341 0.4902919 13.068828 -0.6493453 -4.373473 2.1911447 -2.4509056 8.655439 10.326607 13.320971 2.7187462 -1.4268893 6.3306265 1.6037841 -3.0627313 -10.086092 2.3693666 -1.9665895 -5.7848125 0.38408357 -2.3773606 9.054597 -0.66116107 0.7999878 21.40135 10.523598 -2.2796888 9.377796 3.9241476 7.3265424 3.5267189 -10.363325 1.4555494 -5.877669 -2.8003051 -0.26541182 -8.609193 -1.3285024 4.9025416 -3.0477114 -2.2644267 4.5106583 7.384164 -2.6474123 -2.0062108 3.601616 0.7108358 -5.0102315 3.520046 -0.9786664 -8.687552 -16.311943 19.681118 8.51982 7.016928 -4.267327 -10.948833 -2.385683 0.5595388 2.3981202 -2.4787464 6.0072083 -2.2316544 14.620239 -7.1588326 -0.3676526 -9.033794 -1.7736605 -0.11210707 0.17627364 -0.82309777 6.3706884 3.4490495 -5.368355 -3.4573822 5.487264 -8.560612 -16.988028 -2.6993744 15.304972 4.496902 -0.8686069 -0.47878537 4.1441994 -1.3316109 -10.296524 2.5088925 2.6160405 -2.1221547 19.159517 -12.091736 -2.7730806 0.50927883 11.323882 12.502207 10.161738 2.1525192 -13.623338 -6.7777934 11.41801 -17.737005 13.182418 11.704022 -14.73566 7.072283 1.2776971 5.5771236 -15.0979 8.70716 24.882954 8.4651785 3.1302989 -6.5291896 12.169127 16.841892 -6.246334 -2.6453037 1.863127 8.692673 23.4512 -8.410651 -6.222504 10.870559 -16.072933 0.6832405 15.297348 -1.2607207 -21.538258 4.8177214 -4.9935007 5.843458 18.704828 6.571796 9.790962 -12.221833 -14.1669445 1.864357 -5.4394345 -5.0647144 11.676213 -5.5464253 30.428953 9.419032 -8.130305 -7.2779794 3.570734 10.046781 12.399247 -5.1169753 -0.25620115 0.235466 11.035051 7.0385137 -5.692527 5.6498275 -3.052265 -1.9568217 -16.673704 -3.431194 4.214341 -4.961588 -0.4872778 -3.7328022 2.012475 0.51022166 9.676894 2.6840146 1.101141 4.928458 -8.319719 5.2250514 4.554861 -1.1069977 -0.9779986 -1.0379947 3.6287239 -9.380025 5.381269 11.527115 3.3227296 -1.7422786 -1.896278 -2.5345693 5.922754 7.196399 0.20786947 5.633124 -5.1824503 -2.1610925 -0.5433004 7.6460347 -0.52663714 6.0488796 0.7927009 -9.625501 0.98847646 -12.768592 -5.8296647 4.114729 -7.3279176 -8.9981575 1.4310071 -3.2780864 4.688574 -4.739644 7.299322 9.039013 5.184432 3.1544523 -7.0430036 -0.48275357 4.2556467 1.9848408 -7.495002 -7.44241 -2.9940627 -10.951879 -9.123677 0.4699546 9.434114 0.4427795 3.8016706 -3.996187 -4.0923376 -0.37647617 3.9539855 9.083555 -0.66453314 6.1759686 1.098377 5.009031 4.583231 -17.27898 -3.795779 -3.4545088 -5.852602 -7.7475677 -2.767744 5.618714 -8.010513 -2.3608997 3.6768022 3.2840035 6.6703663 6.8427763 5.3240767 -2.5438368 -0.9920347 10.917041 20.339777 8.3155 5.9856286 1.283739 5.8095307 2.9324014 -9.153231 -9.482229 -4.418297 6.890989 11.298349 -12.074877 -2.6745322 -4.959169 15.059498 5.219134 1.109304 -4.1181173 20.449114 -2.7818663 4.50068 -15.149865 3.1344833 -6.4028535 7.3087497 6.2659745	Vicenin-3 is a C-glycosyl compound that is apigenin substituted by a beta-D-glucosyl group and a beta-D-xylosyl group at positions 6 and 8 respectively. It has a role as a plant metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an isovitexin.
4523333	0.05488576 2.8966734 0.18879801 -2.5225334 0.03890216 -3.989219 -3.4303572 1.8107171 -2.996714 1.4763782 2.5770774 -1.6798605 0.0003623441 1.0249968 0.90930545 -2.0806155 0.34111217 0.17605111 -4.2962704 2.1196635 -3.2812521 -1.2406338 -1.0896759 -3.6720939 -0.53919774 0.19272959 -0.05258294 3.785709 -1.3984094 -3.3772798 -2.300332 -1.5865004 0.9302647 1.3920908 -0.34646583 2.485974 1.3994626 2.5861366 -0.83085036 1.9339702 -3.089064 1.5929875 1.7568842 -1.3572197 -1.9272633 -0.89017975 2.9635494 -2.0149105 -1.0765872 0.7491745 4.420959 0.58069295 2.1371775 1.5898722 -0.46949145 -0.48361695 -0.40831602 -2.80998 -3.289781 0.08821089 0.4520142 -0.1986664 -0.70847005 1.095976 -0.11055896 1.30957 -0.29819095 -1.5428427 0.51372063 1.2002963 0.77795625 2.5439713 -1.9269767 0.5381014 -1.8681314 -0.77347505 -2.1605108 2.2268777 0.7500383 3.1068757 1.1241488 -2.6506872 0.124582775 -0.42055595 -1.3589149 -1.2831966 0.58769304 0.19702604 3.1284122 0.2272126 -1.2530417 -2.6224422 -0.013418712 1.1737168 0.27223137 1.2234063 -0.08464943 -0.71489435 -2.6513276 -0.3291536 -0.99088645 -1.2659969 -2.3210561 -2.3776085 -0.59548694 0.6614362 -0.14297651 -3.6882505 0.78597474 1.4413099 -0.5094609 -2.998962 -3.342703 -0.44667372 2.6947315 -1.4486622 2.283785 0.32164702 -0.19763297 1.8158555 1.5670283 -1.2834085 -2.7228212 -0.7842759 3.1426663 -3.997544 2.2312791 3.2336154 1.0012132 -0.13078259 3.4157803 -0.6316683 -3.006745 1.4481733 2.5083003 2.4691744 -0.9816776 -2.3918848 1.3235404 1.04355 -1.020766 0.16341422 -0.5054098 2.372407 5.7925024 -4.473575 0.066620626 0.97335577 -1.3723875 1.5636454 4.556498 -2.1551912 -5.079083 -0.21111117 -0.1335232 0.50609475 2.3028038 0.15808488 1.9031315 -2.9637547 -2.8050494 0.16529582 -2.0509899 -1.8884163 2.1448889 -2.5482373 5.0708675 2.23687 -2.3797667 -0.6696467 0.13292821 -0.77570224 3.0620477 -0.19364777 2.283659 -2.5508423 2.386514 0.31003854 -2.7536614 -1.6018822 4.5354214 0.90935814 -3.0463011 -0.026254639 1.8760076 0.61618483 -3.4262826 2.019683 -1.5145444 1.1216185 3.7794855 -0.034900963 -0.12143458 -1.4135432 -3.6287203 -1.1911186 1.9148 1.0030422 -0.88918155 -0.9338418 -1.8545 -4.050982 0.88577914 2.4807942 0.18721846 -0.13428906 0.2511929 0.114509396 2.622357 2.1864023 -1.1893547 2.3163188 0.6292396 0.049405158 3.4123242 -0.21246728 -2.9013062 0.12565506 0.5377615 -0.7936568 1.6341165 -2.8185482 -3.6016295 -1.0135243 -4.7302585 0.13815293 3.3631234 -0.118867666 -0.9604878 -1.2542685 0.5904406 3.9089642 0.1732432 -1.3216567 -0.814685 -0.06442043 0.1558274 -0.9576397 0.045791954 -0.6677264 1.0834566 -1.0886345 -1.3781549 -0.3453579 0.2514444 -2.0703175 1.4291754 0.61129296 -1.9444473 1.3746862 1.3671002 2.781545 1.5881026 -1.1184889 -2.4084291 -0.08416088 1.8461267 -2.3257165 0.050130792 -3.0333362 0.13415441 -1.8157853 -1.8182137 0.53868836 -2.1205945 -0.4835773 -2.0088592 0.19253123 0.36535805 0.95607024 0.3376243 -0.3270166 2.8449175 3.8955588 5.671434 -1.147717 1.3914429 0.9179176 -0.8584044 -0.43506697 -3.0713484 -4.024662 -3.22482 1.5672958 2.2751372 -0.8376781 3.279308 -1.079502 2.446326 -0.54147226 3.2681599 1.5356698 3.7222996 -1.4309416 1.1477169 -2.196779 -0.25787908 0.795169 1.8186803 2.836211	Phenoxyacetate is a monocarboxylic acid anion that is the conjugate base of phenoxyacetic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phenoxyacetic acid.
31275	2.7159705 1.5090036 0.094011456 -0.29599333 1.3252795 0.58841604 -4.934007 0.6151577 -1.8027419 1.021625 3.5529351 -0.76210296 -3.2383406 2.6081429 -0.634979 -0.060964182 2.5138152 0.7566767 0.2559302 2.535743 -2.8054614 -0.20603442 -3.4811108 -0.99913967 -1.5962483 -0.6315028 -0.70802075 3.278588 0.29715055 -0.018978357 2.735987 -0.8491037 0.5184637 2.2503104 3.2068195 -0.540831 0.9972062 3.077942 -1.6071596 -2.8073893 -2.4802763 -1.0680526 3.1419725 0.9142147 0.03359753 -1.8388765 2.1009305 -2.900522 0.19298175 0.2040195 1.2695036 -1.1714118 2.0034094 -0.45193648 -1.6126015 1.5017716 0.36950105 2.1581876 -1.8456905 -0.2959524 2.1833382 -1.5809767 -0.5157487 3.5292158 1.4079624 -0.33222136 0.7630985 0.53750896 1.7462811 -1.8380196 -1.246311 -1.7173077 0.715351 -0.45757803 0.46548963 -0.18431813 0.46895906 6.240939 1.7854724 0.26232743 -2.2993488 -1.6721151 -0.06535584 1.9175495 1.1236813 -2.5084717 -0.3280819 -1.117698 4.79342 -1.3979653 -0.8700305 -0.83410937 -1.1881771 -1.3110529 -3.1143334 0.091621965 -2.2611265 -1.0335479 -0.32197413 0.93557096 0.8828368 -2.2032137 -1.526397 -1.9026793 2.162874 2.163922 0.037072368 -0.32641947 0.74406946 1.4865528 -1.6265761 0.6224401 0.6216488 0.12597947 3.6116812 -2.679296 -2.4275076 0.31855297 1.2892011 2.029959 0.35633075 1.0269732 -1.0326486 0.40025494 1.3217319 -3.084724 2.9723883 0.8688679 -0.72532475 0.8376506 -1.7112923 0.2720996 -2.6735718 3.002323 2.002142 0.47465017 2.5293994 -0.047638908 0.25629374 1.1772718 1.5060875 0.14866531 1.9169062 1.6321733 -0.41089693 0.9379406 -1.5088098 4.0072823 -1.8565333 -1.4034016 -0.15711108 0.13266538 2.5125542 -0.13695988 -0.63289136 -0.043799877 -0.23018605 0.13390008 2.635408 -0.44517407 -1.6240119 -1.4701796 -2.3138063 -0.91661966 -0.18596122 -0.8174752 2.320243 1.8622378 -0.19861926 0.080017105 -0.350435 -0.120380834 1.0418003 -1.6780213 -0.60809505 -0.44052625 -0.46839744 0.84352046 -1.4203855 0.37738514 -0.06805752 1.2232279 -0.88411045 0.93996525 1.4128406 1.7712768 0.8020744 -0.85772926 0.24507152 0.3691308 3.0283933 -0.9646655 0.25586185 0.8769144 -0.4264933 0.21952397 0.79313797 0.02116446 0.8302865 1.2701732 0.21600139 1.7843432 0.19642399 2.4167156 1.0200998 1.1867496 0.8095951 -0.039281636 -1.7262633 1.7724648 0.042148188 -1.3506951 -0.787234 -1.104589 1.2918708 -0.79892147 0.7118365 -4.332159 -3.9043736 0.21986608 1.7999969 -1.1933941 -1.5917745 -2.3183944 0.907952 -0.5875364 0.10881904 -0.8317337 -0.55320024 -0.5306984 -2.1208117 -1.4511408 1.6106158 1.7268994 0.88809687 1.5947864 -0.8033031 2.725522 -1.7041216 0.09471014 1.7316664 -3.2428343 -3.354939 1.3637128 -0.45539844 -0.8415034 1.9350243 0.069059536 -3.9190001 -0.9590398 2.1908836 0.33160314 3.9137752 -0.10126102 -0.441338 0.51478064 1.6157572 -1.8384532 -1.5637242 -2.7871075 -1.2872362 -0.2775435 -1.0594071 1.7655891 -1.6261691 -1.866766 -2.3514614 -0.5218823 1.2867011 2.813776 -1.5138651 -0.46515417 0.46395528 -1.2920026 4.1730404 -1.3232266 -0.7255394 -0.30546463 -3.9711869 -0.23857602 -3.051191 -0.48823094 -0.74907166 2.4447088 0.7507825 -2.136516 -1.5240647 -2.293664 0.5868003 -0.053117972 1.0804431 -1.1853544 3.0113058 -0.640726 0.96714664 -4.328043 -1.5550483 -0.4887118 -2.002687 2.0846357	1,4-dioxane is a dioxane with oxygen atoms at positions 1 and 4. It has a role as a non-polar solvent, a carcinogenic agent and a metabolite. It is a volatile organic compound and a dioxane.
126456540	3.9353757 7.2431445 2.1290479 -4.067162 -2.4692957 -6.491391 -5.287507 0.9907773 -7.7638865 8.084388 11.689701 -5.411865 3.0627818 2.2018237 2.2425408 -4.767055 4.8041334 4.6224356 -11.740855 3.3001585 -1.5105634 -2.9907298 -2.1639316 -7.6310062 -5.6915045 6.180588 2.159117 11.245527 -2.5996263 -6.3559456 -0.48935628 -6.5071383 -3.0943356 4.8772736 14.149125 5.1795144 -0.48864484 8.923318 -0.245486 4.7919774 0.23880059 -7.2216496 -1.0070502 -0.9704567 -7.2830544 2.7068934 -0.02001022 1.7401414 -2.9391806 5.3915095 8.579986 3.532786 7.9291234 5.818467 4.5187063 -4.6487637 -1.7824266 0.514102 -0.739323 -3.2523782 1.0032429 -8.17243 -2.0738535 10.445132 1.8909155 0.14838561 3.0680807 0.47139668 5.072956 -10.925872 3.6854818 -1.4159392 -4.328871 0.62051404 -0.648594 2.466568 -4.495562 8.202284 2.3782074 1.5694575 -3.406876 -0.28438404 2.2472618 8.778741 2.2463 -0.13126984 -0.6645755 0.09621656 7.4473705 -8.209787 1.9106405 4.0955095 7.1445417 -2.5892925 -3.6709402 -1.1831379 0.11514154 1.6390698 1.7007893 1.471577 4.0434027 -0.03687866 -6.016757 -0.42832673 -5.9734898 5.697395 0.08364911 -0.73624444 4.162329 6.685161 -4.635871 1.4069638 -9.738979 -4.8450894 0.85165817 1.6216474 -6.605671 5.8854237 7.3540144 8.498964 13.670031 -0.0007075295 2.3166451 0.13861926 9.418737 -19.239258 10.161912 12.203848 -5.790928 10.3682375 8.994299 -7.0160217 -5.1300535 3.896718 9.391721 -2.471099 5.2693996 0.042480066 11.2769165 5.7127094 -2.101953 -0.56109065 3.3701363 5.7751083 9.729043 -12.376118 -3.0046575 10.399149 -7.966281 -1.3679135 -0.17681402 -1.1713074 -11.218252 0.83833516 -2.2157962 1.8314769 1.7258472 7.6968327 13.787232 -4.071403 -12.427221 5.4443464 -1.9452872 -5.298461 8.709702 -0.53056115 4.3258367 10.409185 -4.713636 4.7986794 0.5021802 6.549584 0.58179975 3.152803 -0.43473285 1.6918869 10.752314 3.6490808 -4.10133 -2.9896262 -0.11570522 3.9142056 -4.7589808 0.019537225 6.400692 0.7129346 -3.2287817 -2.130658 3.8697753 5.7931232 2.1886785 9.256227 0.4597599 0.031481743 1.402747 6.478645 5.579494 3.5634851 5.1335335 2.7795403 -0.274639 1.1916294 2.8099122 2.3316076 4.465302 -4.969939 0.75650465 -5.2045593 1.5441839 -1.8559637 -2.9645767 1.6185668 5.490015 -9.362152 3.3106327 -2.4601057 1.465202 -7.0765805 4.6555796 -4.1725483 -3.2747903 7.495303 -5.8147345 4.3908873 -14.324342 2.9218497 -8.362937 -2.1719635 -4.530016 4.3924446 4.9630556 0.8994508 -0.48497814 -4.490452 2.856011 0.5141499 11.283844 -3.6772637 -8.563395 -6.4830055 -1.9287323 -2.0247107 0.26473856 -2.8166883 0.6741927 3.957803 -1.6779027 -0.014515623 -4.177629 9.955708 9.491452 2.4894733 -2.4060917 2.3996065 5.388559 -2.888732 9.319397 -3.660769 -9.629697 -5.8494067 3.6585832 -5.175663 -3.1050093 -3.4862938 1.5650238 1.4920607 6.6608615 -3.2330165 8.935638 -2.4052484 -5.645813 -1.1239318 1.925131 2.252358 0.11347585 12.463419 0.89615333 0.9125453 6.623875 -4.2864327 -6.178759 5.818552 -2.6803086 1.4253726 6.906471 5.7055125 -0.2010122 -5.256575 8.019266 6.820641 4.8956876 1.0080913 6.429961 -1.0315838 4.3570976 -2.4211502 2.0992365 1.0769778 1.4716333 2.1310537	(5Z,8Z,11Z,17Z)-14,15-epoxyicosatetraenoate is an EpETE(1-) that is the conjugate base of (5Z,8Z,11Z,17Z)-14,15-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,8Z,11Z,17Z)-14,15-epoxyicosatetraenoic acid.
23662273	0.409038 1.106518 0.57505006 -0.93850434 -2.3692644 -2.4976435 -0.22645417 0.9078591 -1.2639558 1.6128196 2.7411768 -0.60753155 0.62428087 -0.06341857 -0.12205669 -1.4799116 0.8713055 0.38685074 -2.164816 0.7896575 -1.4553125 -2.100607 -1.0286862 -1.2789441 -1.6790196 0.13642514 1.1915205 2.3458612 -0.45442665 -1.7653856 -1.5097744 -1.7687289 0.19865125 1.2786987 2.4768252 1.703113 0.48536187 0.6481739 0.5158821 2.5917826 -0.7155177 -0.729598 0.3972981 -0.0017858893 -0.46755645 1.6747057 0.6870426 -0.5866431 -1.3469019 -0.5007918 2.7644906 -0.10586113 1.0678204 1.1785865 0.8826562 0.77713954 -0.60977924 -0.399 -0.5626107 0.1253747 0.776206 0.3803078 -0.60696197 0.19678728 -1.2678671 1.3233347 1.2034758 0.57983166 1.5525925 -1.8527071 1.6541963 1.1937257 -1.9635594 -0.630012 -1.4554821 -0.7978344 -1.9643614 0.13054344 0.24683398 1.0421634 -1.2161387 -2.265334 -0.82957274 0.5480819 0.2861486 -0.9651741 -1.8683678 0.8139417 -0.17154495 0.5701093 -0.17091878 0.5579919 -0.29068062 1.169113 -1.2582953 0.7353128 1.0260247 -0.885942 -0.81528854 -0.891171 1.233928 -1.3996248 -1.1046541 -1.283838 -1.4306654 -0.3965541 -1.0172384 -0.87964565 0.7897762 0.62123513 -1.288812 -0.29648724 -1.2139105 -0.36396354 0.6796089 0.09811409 -0.054069288 0.17452583 0.56379116 0.90791637 1.8606082 -1.1603558 0.2976714 -1.0104839 0.13895789 -1.8775531 2.2047904 1.4107132 -0.4862116 -0.1917999 0.5278684 -0.19240521 -1.7549146 0.5267248 0.69990504 0.5515038 0.96015114 -1.1838652 2.3628967 0.707639 0.4291324 -0.17153296 -0.10913631 1.7873038 1.815067 -1.7212245 -0.60888135 1.3762156 0.760277 -0.80042756 -0.274607 0.16461828 -1.7572002 -1.0305307 1.2235823 -0.25459552 1.3378123 -0.27138206 1.0234308 -0.08064903 -2.2209597 1.90092 0.50284743 -0.9245655 0.46712148 -1.861227 1.2380259 1.5133586 -1.6931059 0.08071502 0.11569427 1.459019 0.071311206 0.17556584 0.1906492 -0.19057688 1.1144078 0.99610806 0.7830907 -1.2299095 1.2282786 -0.4864966 -1.9766376 0.32790437 -0.5901351 -0.831203 -1.9813629 0.47811988 0.31957266 0.10540584 1.9092948 2.2074864 1.3570874 0.057941914 -1.3840113 0.88718265 2.1700494 -0.16283162 0.06405178 -0.11872065 -1.672836 -0.07893903 0.8205984 1.9380528 -0.41971076 -0.047878128 1.3013172 0.602468 1.6248453 1.0804068 -0.8160151 0.39149466 0.33758804 -0.6059281 1.9291724 -1.6003374 -0.57339215 -1.344736 0.726021 0.64114106 0.54426533 1.1281186 -1.5484308 1.1669297 -1.1163614 0.07574485 0.20065188 0.2352914 -0.8625963 0.3082523 -0.028976224 0.8429689 -0.6964946 0.20816825 0.76809955 -0.8079519 0.30971617 -1.6894245 -0.8650604 -0.77439636 0.57105005 -0.33851695 -1.1883097 -0.7236634 0.6922795 -0.26981255 -0.47953036 1.6557599 -1.161997 0.59796584 1.2331727 0.73188037 0.05663365 0.83208215 -0.1982556 -0.44671565 1.1459188 -1.0132803 1.0005549 -0.3486307 0.4846306 -1.2926772 0.37466776 -0.99309134 -1.0321462 0.7892008 1.1115229 0.65110725 1.4965607 -0.43131214 -0.1299325 0.23838755 1.9401126 2.4404964 0.3652293 0.7426218 1.5972923 0.25748584 -0.72097194 -0.37126684 -1.9172778 0.46720958 -1.5463475 -0.54577047 0.9885499 -0.14377902 0.12957972 -0.33365157 0.47318113 1.0046557 2.8888392 -0.014584646 1.0866544 -0.5907831 -0.7043758 -0.6056128 -0.921406 0.299375 2.5412111 0.10070792	Sodium glyoxylate is an organic sodium salt that is the monosodium salt of glyoxylic acid. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It contains a glyoxylate.
50993749	-2.0911584 4.510164 -3.2738042 -3.6809206 1.6548634 -6.807809 -6.7151613 3.9767358 -2.9481406 1.7275373 4.2508044 -7.215166 2.155209 10.134157 3.902318 -1.9126036 3.3940432 2.475397 -8.545762 3.3894281 -2.8109066 -3.9870245 -2.6494164 -6.9644475 1.5584209 -1.6702019 -1.3351659 7.732936 -2.7141356 -2.3814888 0.13574879 -2.2712414 3.4792223 1.9523114 -0.020967871 4.3154664 1.89682 1.2945846 -0.20094869 -1.2100956 -2.5675642 1.74673 4.0059824 -4.24073 -1.4113219 -3.9520807 8.139585 -3.6670306 -1.2089384 3.9033475 7.011679 0.6858257 2.6644764 3.860056 -3.3587437 -0.19681743 -4.537641 -5.844252 -2.969008 0.3218559 -2.8200028 -1.7693486 -3.0130205 1.4068595 0.099806234 2.386958 -0.19590881 0.5600698 -2.568857 4.583518 1.2363894 0.55967516 0.8007207 1.3640183 -1.4714454 -2.9138188 -5.161603 9.246985 7.1596274 6.482973 1.6001205 -4.109945 2.81814 0.054782722 -1.5439184 -1.6485339 3.2946522 -2.8676047 9.846225 -4.674947 -1.586473 -6.8410883 -0.8189567 -0.89916474 -0.96278036 0.86770296 0.6179114 0.36717594 -7.0153747 0.2448323 -1.4231038 -5.4384794 -7.9555707 -3.7576132 6.496921 1.8419981 -0.11309636 -4.354744 1.6946468 0.7540213 -3.9512846 -3.4670124 -3.4714353 -2.552302 7.668915 -3.9852426 3.490824 -1.1389695 2.6378827 6.4900603 0.96001613 -0.21248733 -6.0009437 -1.7126148 8.015666 -6.9058037 3.9823096 7.0799603 0.20055139 1.5120665 4.706813 1.8596426 -6.674712 -0.6349436 8.520848 4.5689616 -1.1166949 -3.3151417 3.217885 5.024537 -1.4654758 -0.15350273 -0.15173654 4.500062 8.721021 -5.863336 -1.0090677 1.2898962 -7.0638084 0.6676237 9.166866 -4.9865017 -12.829028 1.6023846 -2.8429098 0.55791765 4.7047706 0.6601552 -0.5594846 -7.259763 -1.4510679 0.38010716 -2.7400103 -3.6971123 5.5973883 -2.6204147 11.407859 2.5761375 -1.9280576 -4.710011 -0.7019297 -0.06475234 7.6495695 -1.6695142 1.3007821 -3.0093336 3.9456751 -0.4907668 -5.520542 2.91108 5.979095 -0.93704426 -7.777869 -3.4087808 3.3135169 -0.43470842 -5.5410295 3.0085385 -1.2066258 0.9146445 7.7062807 -1.5451027 -0.07893935 -1.2349634 -6.3719635 -1.6292493 3.9636467 -0.42653817 -0.62164503 -1.1674074 0.35049936 -10.878753 0.9171065 2.9003732 1.6361281 1.2301321 0.3859221 -2.5525265 7.011553 2.948689 0.2700203 6.604826 2.4805102 0.16989744 3.5251582 2.1764255 -2.5277073 2.2907667 -0.9766834 -3.369308 2.5007052 -9.6333685 -6.4287176 -2.6940746 -6.6155853 -0.39006382 7.5604663 -3.3991616 0.3788883 -4.592829 2.437592 7.505588 3.9013999 -2.6828241 -2.3978903 0.6222038 -2.734629 1.1430745 1.3981798 -1.6274729 -0.92312187 -6.687191 -5.263084 0.92884 0.5143239 -4.438643 4.201207 0.05623761 -4.096136 1.5632827 2.8480663 6.702033 2.3331313 0.2672216 -3.8327353 -0.44169855 4.4855475 -4.8927526 -0.23118013 -7.067887 -1.2376343 -4.6782956 -5.8608685 4.0083404 -7.9816313 -1.5043931 -1.7581226 1.7807257 0.70456386 5.0049906 2.0010967 -1.084539 -0.23303774 9.777087 10.095727 -4.010246 3.159651 5.5113425 -0.2426812 -1.1107688 -8.86227 -8.050987 -4.8618593 7.486457 4.212097 -4.11457 2.768604 -0.6854333 6.6666045 0.26421565 1.0073293 2.4043643 7.3594003 -1.1199741 2.822723 -5.664176 3.9521594 -2.0470796 0.41298532 5.356161	Eutypoid B is a butenolide that is furan-2(5H)-one substituted by a 4-hydroxybenzyl group at position 4 and a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a polyphenol and a butenolide.
165511	6.0888853 5.3894835 -2.6905417 -4.6668434 -4.8922887 -9.028189 -5.744615 0.39234132 0.950584 9.776261 6.2668185 -9.386588 -1.418258 10.194171 2.2101548 1.0416193 7.9258194 -3.4375489 -9.333127 7.2998033 -10.414194 -9.830681 -10.313288 -4.31547 -10.404996 4.023203 1.8407465 17.136143 -2.3625345 -7.4266143 1.321653 1.8211284 -2.0916898 7.7517595 12.430478 1.3388144 -3.2094922 5.518503 -7.506334 2.956879 -5.9755106 1.0189843 11.5248785 -0.1853323 -3.3204226 -4.192809 3.6764889 -1.136152 -2.7155468 7.900099 6.917309 -3.6186457 6.201401 -1.0712128 4.2051425 5.5697656 2.0567107 7.152801 -0.4482133 -0.7590846 5.8217545 -10.607967 -2.458155 12.880454 -4.423569 -1.3743447 3.379795 4.7345786 2.474552 -3.3295171 -4.3568306 4.0619707 -6.884088 -0.8892249 3.519028 -6.737625 -3.3648703 9.859212 3.6024437 5.1493893 -4.7478046 -1.4417413 -0.96907413 9.489827 4.1568985 -9.404779 5.0041575 -3.6516886 15.281344 -5.5527973 4.1379576 -1.8550867 -2.8658988 2.8682725 -2.5560737 6.3673077 -2.4037197 1.0598085 -5.2341156 -0.38028136 1.2367657 -8.4993305 -9.890689 0.18740839 4.544047 4.398981 -9.663778 -6.614508 -6.599777 8.859851 -9.580206 1.5902318 3.0399635 0.194374 6.0390286 -6.772353 -0.3280412 1.0819136 6.9070206 10.05102 5.102685 4.371183 -4.5292883 -2.1763341 7.196389 -12.055204 11.973016 7.1345325 -6.6613936 7.808042 7.6171484 1.5825862 -10.751918 2.322037 9.277194 1.7946475 5.3926992 4.990756 11.76411 6.0858116 -8.02198 1.8059429 1.2580897 6.359077 2.4035866 -8.7238 -6.834755 5.911566 -5.9641876 1.5518428 -3.969799 -4.4385448 -7.777189 3.8697376 5.244801 -2.966205 7.400017 5.9602523 7.777895 -2.891577 -8.400841 2.3492777 -6.8241067 -6.5935183 -11.693335 -3.4983923 9.412162 2.6398232 -5.4998903 -2.3294823 -1.5707511 5.819933 0.8902132 2.911655 -3.459121 -4.1510324 2.662091 11.682088 -5.8223233 -1.6423211 -1.2956679 6.740485 -8.4606905 -0.022455517 7.7037215 1.868722 -1.8602625 -0.28900477 4.4486723 6.203922 8.462518 9.671907 5.584494 -7.7010655 1.641937 2.2083087 7.7038064 1.8188666 3.3611379 3.4954152 2.625899 -0.05584392 8.039554 8.975201 4.504475 4.7276278 4.074839 -0.89972126 2.76657 6.522605 0.13077378 -2.8237736 -6.223868 -6.918596 1.9539769 3.7175534 0.008728772 -4.264487 0.5526165 -0.6480219 4.42448 -5.207852 -5.378937 1.5684445 -2.3840942 -7.370139 -6.0866246 2.4952629 -2.2990036 8.590843 -0.19492075 -0.50019026 3.6418006 -2.338869 4.0088844 3.0446708 5.611321 0.82875925 -0.49389535 -8.690829 -7.0133243 -1.3092917 -2.9750423 2.0104637 -4.6878405 -0.25517455 -1.528174 3.9467618 -3.5573947 -5.8741465 4.898279 2.0475342 -2.5478728 4.5836263 -0.72676635 7.6484933 7.0714755 -4.8563523 0.485044 3.8009734 -6.2721114 1.344932 -5.3742204 -0.21413094 -4.799942 -2.8432908 3.5261095 -3.1542473 6.2612357 -2.3604405 -2.5036643 -3.1859624 -4.3963823 7.941301 9.123279 -1.6675838 -1.5077298 -2.5359836 -1.3419828 -8.320744 -11.2178755 -2.647294 1.23764 1.4038281 3.3981266 -8.170294 -11.95131 -1.9698671 11.011097 4.939074 4.6974726 -0.9040674 13.15733 -2.0797176 -5.4239087 -13.581508 1.2944187 -3.6567 2.8050485 5.686099	3beta-hydroxycholest-5-en-26-oic acid is a steroid acid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a steroid acid, a monocarboxylic acid, a 3beta-sterol, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol. It is a conjugate acid of a 3beta-hydroxycholest-5-en-26-oate.
5289580	1.5611093 -0.1954957 -0.5622277 1.3695669 -2.061957 3.388482 0.5140101 -0.20956835 -1.3739493 2.7310638 -0.92796135 -0.5430568 1.3763193 1.0716044 -0.6533911 -2.531422 1.6630843 -0.12342173 1.9939363 0.19550115 -0.119447276 1.5236797 -1.6500373 0.036442354 -0.32784408 1.4073449 -1.0572021 0.8795863 -0.74731195 -0.66078144 -2.6363726 0.2739697 0.2214716 0.6666963 1.0050712 -0.7526738 0.6259749 3.0437887 -0.33589378 2.4240882 0.20660086 -2.501692 -0.11759253 -0.27728084 -0.25710377 1.9903827 0.09188514 -2.6570742 -2.5527418 -3.3503735 0.55383104 -1.7568434 0.70655394 1.7048546 0.45879823 1.748626 -0.34609637 -0.26750448 -0.5125126 -0.116723806 2.9550357 -1.6849122 -0.77523965 1.992766 0.54664165 -0.0036994219 -0.9901965 2.17185 0.1628986 -0.576892 1.0822794 0.28246027 -3.8392074 -1.8005652 0.64181805 -1.3979009 0.46532676 0.23123038 2.8580093 -0.026543168 0.7237686 -1.2959061 -0.9303819 2.1086094 -0.78770965 -1.5286987 0.71662015 1.9863079 0.53868437 0.17145097 -1.3296276 0.7348347 0.34088013 -0.8030609 -3.4578605 1.9498222 0.116779774 -2.3005662 0.74265033 0.6777284 2.9668448 -2.9972682 -2.1626112 -0.8533263 -1.0095074 -0.28991228 1.4663054 1.560611 1.5441389 1.5210238 -0.25886914 3.54874 -1.3645287 -1.5397406 0.2636273 0.83529264 -0.540533 -2.7562432 -0.7051456 1.5586777 1.255751 -0.25277242 -0.7922978 0.39888722 -1.2556884 -0.9330821 0.61958814 -0.8790216 0.1662637 1.101952 0.020465896 -2.1990607 -1.1698472 -1.1532426 0.6809572 -1.6729795 1.9015768 0.2858699 2.0157113 -1.3545371 -1.1880182 0.7575992 -0.048289806 1.2503659 -1.1318032 -0.9604573 -0.5457502 1.1439041 0.5351686 0.37520218 -2.5921876 -1.3309163 -2.4681342 0.023275435 -0.9161918 -0.3054944 0.8492547 2.7996302 0.08240029 1.1656427 0.4549579 0.6660752 -1.1561873 0.22302336 0.35017148 0.064432286 -0.5552607 0.734622 1.3757998 0.6783369 -0.8569285 -1.0735773 0.18936455 0.1591097 0.11973715 0.49162412 2.4680438 1.238433 1.374512 0.28053707 0.74263966 -0.9875947 0.1006394 -2.944852 1.3034393 -0.36843747 -4.294436 1.6665049 2.5094419 0.62915605 3.1413426 3.3407497 -1.087345 -0.17853296 -1.0605872 2.2293005 3.621995 -0.8737584 1.1354003 0.7108493 -1.7650495 -0.1628742 1.0731773 2.162583 -0.1579949 -1.6048319 1.8155293 -1.3263073 0.94891775 1.6619155 -0.85616803 2.8905325 1.7309753 -0.51097065 3.6075435 -1.9127172 -0.74834 -0.32937902 0.810809 0.792088 0.29432362 -1.4348556 0.39387354 0.95132625 -3.7300124 -1.8221283 1.0332806 -0.7697383 1.4431382 -0.2640606 1.2706188 1.4804649 0.78814036 -1.1126918 2.8475213 0.6478707 0.29826188 -0.12072748 -0.12860012 -1.0922546 2.6433296 -1.001044 -2.1047738 0.058175907 -1.350337 -2.7213316 0.7904594 0.68685746 -2.2608676 -1.5496484 0.9306692 1.3330753 0.93009746 2.7963266 0.8235269 0.2811698 2.2438786 -1.6902523 1.3171979 -2.2067661 0.8709225 -1.2163835 0.35380635 -0.53681433 -0.76600784 -0.24806216 1.1052238 -0.86591303 1.1838543 0.4334441 -1.6013567 2.2462265 3.3766472 1.5041234 0.84043336 -1.3726566 0.798046 1.2708362 -3.2780492 -2.532711 -1.5223877 0.23452011 -2.6624942 -0.9521972 0.8301889 -2.2248483 -1.5767126 1.4358315 -0.30637145 0.005191438 3.1201286 -1.312934 0.67067784 -0.4888674 -0.55050886 -1.0848197 -0.8853409 2.4928303 4.1293488 -0.37357762	NiFe4S4 cluster is a nickel-iron-sulfur cluster in which the nickel and iron atoms are linked by bridging sulfur atoms with the ratio Ni:Fe:S = 1:4:4. It has a role as a cofactor.
118796931	-13.4816475 26.624123 -34.061745 8.098048 -18.514456 -17.230246 -6.594558 -2.92539 -9.197568 7.2955246 -7.3164234 -28.67772 -3.245715 18.71681 -17.790392 -1.5868887 6.496219 12.550279 -31.668253 13.253053 -32.962784 -22.232801 -19.335756 -18.592426 -21.599041 13.70871 0.61579883 20.737675 -12.587511 -20.031303 -2.9158738 -13.451891 9.571324 34.810802 31.789185 9.339746 -19.912975 -11.410026 -20.507273 6.910602 4.8869195 3.0364678 -5.978525 -2.7980661 -29.076681 -17.825687 10.536831 13.66449 3.4821937 11.869992 19.014265 -4.63787 17.651455 17.442423 2.2180874 -0.075282216 7.6790113 -3.132848 -15.322521 -4.7049437 1.2129415 -0.84562135 6.8975067 27.979113 -21.76002 3.4630747 27.497604 38.67898 -2.3193505 -10.564915 -3.3853483 34.56054 -37.351448 -30.276594 8.773096 -29.263205 -36.570896 30.051004 31.542433 36.26733 -5.1697407 -25.943665 4.4734836 42.514427 8.503081 -6.997468 21.55893 0.45227048 50.327065 -26.723114 -10.228961 -7.771332 -6.2836866 17.20873 -33.851513 37.46171 1.113619 -0.009487309 -12.711347 -3.7132578 2.314151 -30.402061 -42.58374 -9.693045 45.55026 -6.9033694 -4.1220293 -14.873334 -14.435137 46.211018 -23.215477 -28.514816 -32.673557 -5.095292 31.363457 -13.009903 17.59677 -0.876017 20.385313 31.536573 12.099083 -10.627607 -41.784218 -10.501836 40.901585 -46.789074 67.80448 20.380957 5.7095184 39.82805 42.732624 -18.80082 -44.029743 30.019114 58.902542 -0.43703598 25.48039 2.7612617 31.683153 34.854465 -9.328099 -19.469687 -1.3030359 38.49464 41.358032 -8.644522 -14.749082 35.71725 -28.925644 -8.120874 4.556673 -2.3420708 -66.66147 3.4228861 1.9154003 -29.641602 49.08632 8.769629 20.576847 -40.34655 -22.333134 13.492172 -61.79738 -12.079842 7.506044 -27.51033 52.395523 29.519594 -21.794716 -26.453766 -21.50422 22.941961 25.78201 -10.92598 -2.1509898 -27.528702 17.017984 48.182804 -14.817954 3.3099215 4.624451 3.37384 -20.567678 -16.834108 27.578697 -26.609674 -7.23345 25.871328 25.98389 1.528679 42.10508 32.658573 20.543724 -15.680142 -19.28269 8.806149 18.867136 8.531244 -2.167075 0.79947716 0.028965339 -39.26409 23.598518 39.468567 5.013938 15.526792 13.806681 -19.838234 5.3650146 10.658298 26.805847 9.437047 16.124264 0.10081977 32.072468 17.025587 -0.5105807 -7.6163597 -17.91961 -2.5305219 25.287588 -42.524616 -15.385662 -9.264742 -47.495365 -24.03278 2.1125312 -19.537691 -21.51566 -1.7659776 -4.684288 11.905385 8.104135 -7.5617614 8.8392 -2.3854792 16.439318 -1.1118925 14.18723 -9.84123 6.3617983 -30.323927 -16.590206 -0.24051544 -2.949301 -20.40013 13.149728 1.6586701 -5.542233 0.54653263 49.898903 21.295965 -16.326654 21.451553 -19.101017 21.493267 34.382492 -30.162294 1.0970768 -10.966403 -14.665711 -21.00051 -44.491646 5.316654 -26.624935 -2.1377764 6.4568 10.18868 32.07796 11.79101 0.4866821 -13.66304 -6.6255875 23.671156 24.842434 -21.774462 13.54128 5.9457316 -13.404165 -29.681646 -49.399803 -18.446604 -20.36184 23.410837 33.425907 -26.954578 -19.844933 9.493271 37.316246 1.0265334 10.858954 -23.715416 45.70227 -15.652931 -2.2343676 -34.893246 13.210366 -11.140112 -0.50722784 13.308307	Mersacidin zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of mersacidin. Major species at pH 7.3. It is a tautomer of a mersacidin.
23421171	-0.6263332 6.721817 -1.9260174 2.010452 0.7634896 -10.037606 -4.9936156 3.1760695 7.0499086 0.8532771 4.0898523 -5.550915 -3.6778917 10.880686 0.8283012 -4.5867653 1.9637461 -0.24102154 -13.746803 5.4344563 -4.749197 -5.7823853 -11.628395 -2.8697066 -4.635811 0.82646954 -1.7565951 3.1902573 0.73369724 -5.546874 1.7378529 -3.64078 4.236962 5.1055927 10.049856 -0.28673768 1.0215586 3.8090231 0.13027127 -4.3595815 -4.2051706 1.1716436 1.3764346 0.3079883 -4.7659492 -0.6611418 3.336645 1.0809503 -1.8832705 3.5245883 8.890205 -3.317021 3.8573256 4.74702 4.0543466 -2.0694432 -3.2570162 -1.9235377 -5.1341233 0.59242 1.5770441 -2.0883598 0.34219185 5.0618277 -3.5982459 0.5043728 2.4158745 6.0055113 0.8242585 -3.7351203 2.4733453 0.7743073 -2.0098786 0.60299426 -0.66789764 -0.55126786 -5.920018 4.3151226 2.3415868 1.9086393 -3.1397827 -6.462235 2.2563322 2.7910838 -2.9104357 -2.2099423 6.3661103 2.2801547 2.9801624 -3.4219787 -0.08678888 -1.5600817 1.547244 -0.027185112 -5.819917 -2.2607305 3.458606 -1.7404767 -1.1327884 -1.9545442 2.4173193 1.6744702 -10.122288 -0.88400316 6.62208 1.7570583 4.1415033 1.2932521 0.52717704 2.8772016 -2.8367548 -0.9552015 1.576515 -2.572573 10.078404 -4.163994 -1.9064204 -1.9652714 9.725989 6.2588162 6.116985 0.3141751 -10.233608 -3.8794827 6.675313 -9.0408325 10.606644 3.773671 -0.99020016 5.7367334 -0.19987626 3.226939 -7.776576 6.7188945 15.069772 2.115983 6.967968 0.6643599 8.114964 9.575784 3.4915512 -3.363665 6.522801 6.050234 10.350651 1.8300695 -2.166897 10.773808 -7.64302 -2.3051362 5.777027 1.6472845 -10.781097 -1.4254688 1.2826009 0.7552152 8.910865 3.4932797 4.343898 -3.984065 -6.1078205 -0.41544658 -8.367546 -1.9049923 4.151452 -5.9733205 15.103193 4.098105 -7.7313094 -2.5724401 1.3895357 0.4688978 6.0128226 -4.6643186 -0.8705968 -1.6289823 7.1920347 2.6508107 2.5479393 4.7105126 -4.353008 0.82579935 -5.2179503 -1.0248902 1.9109954 -3.3703032 -0.061206937 -3.4286473 4.384065 -4.4156494 6.815347 -0.29283184 -1.2508957 2.4407172 -4.362412 4.3056936 1.7959092 -2.999313 0.5005566 0.3706349 0.11815989 -3.2394223 1.8925376 8.413854 5.316751 0.25409335 2.9325664 -4.395428 3.3946073 3.2047806 2.434824 -0.5029541 -2.1550686 0.015060604 -1.0575311 3.8488994 1.2686433 2.8210518 0.86435854 -4.5745263 -1.3180044 -10.373828 -3.2937174 1.4794626 -3.3438272 -5.4953613 -3.7385547 -5.341986 0.41922945 -2.3759725 0.10471774 1.7477407 2.2774155 6.0793076 -2.2658474 -2.4826326 3.7929623 1.2732173 -4.122568 -1.8260586 2.6768706 -9.293894 -8.380522 -0.85970736 3.0849793 -1.7846729 5.4508066 -2.0975082 -4.4812174 -2.5682528 9.048124 3.8814948 1.2831266 4.02189 2.5703745 5.0062943 2.515207 -9.084491 -5.5726953 -1.4413263 -3.2891996 -2.110732 -1.7134265 1.8736484 -3.4381878 -3.9677465 0.8934989 1.2497413 4.8326864 0.7286203 2.5654635 -0.022708341 3.1558256 2.5006454 10.358736 4.5992436 5.793216 -0.26794487 -2.1258857 2.7607515 -1.9843351 -5.190163 -2.8329883 2.2499046 4.9572616 -5.715132 -7.0827465 -5.118281 5.5541596 1.3534809 1.9496585 -1.3591146 10.99059 -3.165608 2.741866 -5.9256563 -0.39997253 -3.8893614 2.1564205 1.7926879	2',3'-cyclic UMP(1-) is a 2',3'-cyclic nucleotide(1-) which is obtained from 2',3'-cyclic UMP by removal of a proton from the cyclic phosphate group. It has a role as a human metabolite. It is a conjugate base of a 2',3'-cyclic UMP.
4369359	0.7781722 8.647155 -5.970481 -2.99952 2.2913864 -5.3941154 -14.407577 1.2887558 -4.519258 4.739552 7.9009523 -8.416871 -4.125665 12.230983 -4.1737504 -1.1462365 9.120333 -1.7806168 -12.27972 10.148042 -12.960419 0.5182125 -2.7188346 -8.842376 -5.63664 -0.8145171 3.0485513 6.3125896 1.5674847 -0.47809905 -1.4154514 4.069957 3.8441808 9.704913 -0.42367658 1.569495 11.184478 2.907424 -2.041134 -2.9470174 -5.653404 -0.9314499 1.7820607 -2.4136512 -7.7038636 -2.964313 6.384373 -7.8800735 0.7030883 -0.20945358 5.7691464 5.5212464 3.4314256 0.9515494 -4.1443024 3.5550754 1.7994102 -7.116407 -6.339225 -5.4751663 4.231848 -1.0801803 1.5090971 3.464734 -1.8126578 1.4773762 2.6896112 1.3059542 2.0651598 6.33571 -2.448642 4.877788 -1.0806811 -1.3616531 -4.901899 -3.1033254 2.0115738 7.2175064 14.436825 3.748802 2.9613347 -5.5424027 -0.8472594 2.8386927 5.088513 -6.735156 3.06776 2.8177526 15.606128 -4.404681 -9.985751 -11.11204 0.79444706 -0.9280686 -3.4882588 4.59597 1.8057898 -3.610414 -6.836355 6.555333 5.0425787 -5.3880625 -3.0708013 -3.889884 -1.2648665 5.1593666 0.7803891 3.5194407 -2.5898666 6.689237 -4.5953546 -0.3408383 -0.8648335 -2.9947608 3.4132392 -9.3771 -3.9614148 4.4326634 3.0365074 6.570626 6.26447 -7.375082 -9.302651 -0.1861335 2.590049 -5.302797 13.397909 9.914693 0.38848022 5.260789 10.100516 -3.718632 -16.908865 8.741878 14.596004 4.8472586 1.0891714 -3.9161074 5.408796 4.6377087 -1.9856505 1.946105 5.2149544 10.126958 9.542413 -13.424613 -7.8160434 9.317831 -8.755941 4.118209 4.0489817 -6.504196 -5.0289373 4.514759 -5.0462613 -2.9091017 9.06975 8.107724 1.4753098 -6.131754 -2.7193043 -3.4918935 -7.475408 -2.818183 -3.0469747 -10.35584 15.277822 -1.0100919 -2.253879 -1.534954 -5.5743265 -4.68043 14.862255 -1.8011242 9.721716 -6.613625 8.664464 2.0467103 -4.848706 2.8354833 12.898101 1.5469767 -2.6321332 -3.8717976 12.539568 0.34450758 -8.259743 3.900066 4.9868975 6.0262547 16.973536 1.6118742 0.10702315 -9.933633 -3.6460683 -2.1453302 0.9653736 -2.5349696 -2.0558176 4.2443576 6.74706 -2.464388 0.9858204 0.35544994 -0.7222106 5.313094 -2.1368911 -3.740217 7.8174176 5.65717 -2.0786617 7.835763 4.4549856 8.234803 11.776007 4.830514 -4.028058 2.7635508 -10.316738 -0.33040613 7.6958694 -9.625879 -8.831522 -6.5102 -10.87157 -2.2298024 3.2637873 -3.898815 2.7966344 -1.0472634 3.4197989 13.555292 1.9301585 -5.7528253 1.4869487 7.636196 -1.9641834 6.5960326 5.021083 -0.42652026 2.88781 -6.3628974 -7.3213325 8.25957 -1.4489582 -2.4196773 7.8115153 6.2662144 -9.324297 0.23457108 7.576754 9.880867 11.697014 -1.1958057 -12.040127 1.9337271 6.7301307 -10.661642 4.744797 -8.391475 -4.252597 -2.0879512 -4.767963 5.33482 -8.809157 -3.877528 -0.24346721 -0.26589954 2.9636927 1.9864335 2.8145056 0.9999109 5.4283447 7.817676 19.10877 -7.861067 0.4169857 -1.3364908 -5.643771 -5.124322 -11.5819645 -0.9707624 -8.973292 6.4682 4.6166244 -3.2360718 -1.2394176 -5.862416 0.25046772 -1.111464 6.2327924 0.9739608 10.686423 -4.598338 3.9230933 -12.882762 2.4248676 8.923022 1.4695066 5.8305054	Sitagliptin is a triazolopyrazine that exhibits hypoglycemic activity. It has a role as a serine proteinase inhibitor, a hypoglycemic agent, an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor, an environmental contaminant and a xenobiotic. It is a triazolopyrazine and a trifluorobenzene.
53448504	-0.47914293 7.219603 1.0746866 -5.024346 2.0611668 -6.6139574 -8.696884 5.0502353 -6.795874 3.8883626 6.6778765 -6.2437763 1.3586113 3.3090227 3.4863322 -3.555715 1.2939168 2.4936876 -9.420362 3.3470397 -6.6276894 -2.7032237 -1.3854607 -9.897145 -0.75368583 1.9188082 -0.006142974 8.355271 -4.0959263 -5.862628 -1.1318101 -4.9803743 0.4572047 2.611553 0.25556296 5.636114 3.5797021 5.2357645 -2.0816026 2.6430435 -5.360233 -1.0433575 2.1763053 -4.2028475 -5.0239058 -2.2413623 6.2237124 -1.8815029 -1.7491441 4.7716312 8.078553 2.2445314 4.2371597 3.3934422 -1.1987386 -2.9815009 -0.60463786 -3.9501207 -4.6522827 -0.6930533 -1.1450238 -3.8083925 0.86774606 5.443797 2.4591923 2.113274 -0.8276524 -3.2952476 1.1800599 3.951511 0.2127313 3.271773 -3.8429809 2.9095285 -2.7208917 -0.6891972 -3.0025246 5.9892144 5.0087156 7.609945 0.24990496 -2.3923268 2.833145 1.7836936 -1.9515065 -3.8536875 2.964057 -1.1793897 10.321901 -0.25758862 -0.14747967 -4.4682407 1.3676411 0.028500557 1.7079806 2.4756224 -0.09988317 -0.59122 -4.576174 0.71413964 -0.31656384 -0.923075 -5.927432 -4.341482 0.99935323 1.9777948 0.45289993 -3.514262 2.4591517 2.8482678 -1.624101 -5.6442566 -8.156884 -0.8944607 5.921074 -2.5063572 3.1292503 2.4839332 1.3599747 5.682106 4.297115 -0.053421464 -6.1175365 -1.0435072 7.51493 -9.855077 5.5719376 7.8187804 1.0847791 1.5865467 9.0106125 -1.0197781 -7.338609 4.2326937 6.413026 2.467281 -3.2162914 -4.038975 4.905637 3.0064313 -4.75335 -0.39427686 -0.47304276 4.834925 11.191051 -11.396404 -0.26487356 3.0450518 -6.8293653 4.2305913 8.51285 -4.506648 -12.463746 1.7378358 -2.0317779 1.4356362 5.6386404 2.4969542 5.2615495 -6.459684 -5.260171 0.017430142 -4.045934 -5.271505 7.8650517 -1.8894027 9.713483 4.7420874 -4.6421175 -1.113009 0.695368 1.5834212 5.377255 -0.7866256 2.4795184 -3.0935965 7.5935106 2.240872 -10.418723 -7.221162 8.608043 0.046676595 -6.6659474 -0.7075247 6.0157313 2.1616843 -5.937193 3.7869031 -0.08974547 3.3979514 4.60811 2.5061965 -1.8598113 -1.9326596 -4.8820515 -1.3636599 2.514276 2.3739352 0.7063006 -0.16255927 -2.048477 -8.582436 2.8223593 4.398563 -0.037615806 -2.0874233 -0.37335837 -0.9935699 5.1232915 4.0131307 -2.3115335 5.569181 3.187607 -1.7427822 3.473822 0.22399837 -5.6328287 0.9361818 2.8971224 -4.734558 3.2217462 -4.1492205 -7.0391173 -0.14637493 -13.097234 1.2257558 4.3044677 0.46648178 -1.6639012 -0.5781154 1.3272884 8.398186 0.3969711 -3.400456 0.49322665 -0.7893366 2.2078817 -0.092749074 -0.32724947 0.002658248 0.6076021 -3.1026986 -0.6048391 -0.97235465 2.764693 -2.7291365 1.9763813 -0.20333244 -5.576656 5.975797 3.6079593 7.150448 4.780541 -0.5913484 -5.0605984 -2.6609864 5.264848 -6.805192 -0.552214 -5.6976933 1.461673 -3.599187 -4.6013265 -0.6046822 -2.4757235 -0.75326693 -1.7104251 -0.25785574 4.174947 3.0165548 2.5697112 -3.3959434 1.000122 6.828327 11.174255 -1.7087512 1.3369236 2.530729 0.8820041 -0.43755817 -6.5102577 -7.225244 -6.470631 4.5722594 8.796994 -1.1038151 5.2002134 -1.1182226 6.5995436 0.009859964 5.129093 2.6731055 7.744028 -5.192775 3.0252717 -6.004185 1.2179724 0.18485856 2.0005176 5.630711	Propafenone(1+) is an ammonium ion resulting from the protonation of the nitrogen of propafenone. It is a conjugate acid of a propafenone.
24778825	6.9284024 10.865462 4.914559 -13.285159 7.0804663 -11.120853 -5.7284055 11.571235 -9.6492405 7.9346495 15.229456 -15.431791 4.2868714 -1.7645245 -2.149787 -10.009496 -2.361059 11.998289 -22.62794 0.0064806268 -10.060091 -8.927137 -0.29042977 -23.096992 -9.023315 15.076423 -0.65828043 20.312536 -12.62182 -13.938115 0.8842112 -11.020237 -3.8816135 11.03683 16.75195 12.792535 -8.81846 30.5446 -3.3509529 13.282826 -6.0831366 -16.343533 -3.9752097 -7.6402116 -22.434946 1.6267588 -1.1117195 4.7208347 -1.5716491 9.249828 17.693726 5.2816515 14.089608 8.795969 12.700184 -16.361174 2.3745039 -3.462511 -2.1323576 -8.5736685 -2.4121125 -21.898188 3.533422 25.164297 10.703713 3.2272513 0.48359454 -4.4442883 10.849262 -6.3021355 -0.52626526 -1.1955085 -11.697566 12.993689 -3.1628337 3.4241936 -8.002253 12.702578 4.0730047 6.141845 -12.682976 -2.8240397 -0.008263499 13.170527 3.0187967 -0.44052196 9.589531 8.336657 25.924202 -12.115366 2.66095 12.091706 14.282447 -3.7709315 -2.49577 -0.5413425 8.353848 -1.2101501 13.17753 14.635665 12.112234 9.786183 -8.877331 -1.2810453 -21.940851 8.934131 4.068433 -2.9361866 9.321124 21.958097 -11.918667 8.321183 -19.992247 -3.3962216 5.9484887 5.3916597 -5.121281 7.306702 12.535484 17.425451 26.193386 5.034714 -14.353153 -0.3857495 9.413554 -37.867344 19.761889 26.18732 2.9198446 17.643642 23.176567 -15.152121 -9.887047 9.747315 15.92061 -2.4477644 10.571899 6.208302 29.062065 2.2704217 -13.727518 3.00814 0.13893735 9.148663 25.327154 -31.567993 -7.0463014 25.125872 -18.81341 2.454864 7.9511733 0.7288233 -18.870499 4.4950643 -11.043134 9.764385 10.968917 23.64745 33.030186 -3.097318 -21.109638 8.113785 -13.914047 -15.703884 17.914124 -0.26810494 12.055927 21.39581 -11.56811 16.324188 13.391218 21.271017 -1.8648205 3.787808 -4.8983254 -1.947393 32.741882 10.078844 -22.29315 -25.356127 2.8934708 4.4617257 -10.777865 -2.174954 14.928235 9.204126 -6.8718257 3.207524 9.166511 16.643885 7.681764 29.601576 -4.073042 -2.8535612 -0.85068154 1.575378 3.3574793 14.232791 8.497574 4.24451 -16.16384 -2.7421086 7.2966375 6.994312 6.906168 -11.705265 1.8932049 -0.30199894 2.705002 4.206709 -10.696955 -2.5340886 8.843141 -18.133442 -1.9905527 -0.60144234 -11.502235 -1.2002337 22.03802 -6.3086934 -7.4813766 13.212255 -12.283285 8.651891 -36.44284 1.8340963 -11.852381 0.0067800805 -10.388676 13.053063 4.872207 7.345917 -10.82645 -12.553635 4.508475 1.9279772 25.504225 -1.4825392 -11.493477 0.084747 -1.7497094 -3.8537247 7.7049985 -7.5190268 7.6733985 6.2039175 3.8297431 -3.2770302 -6.085166 15.964698 10.555657 0.97736835 -0.35576913 2.0039988 3.5742977 -4.766953 12.163528 -15.845426 -13.422649 -9.881189 6.33849 -11.949317 -1.2714105 -11.267469 16.515337 -0.5608735 1.544932 -12.847294 15.395591 -7.4424987 -11.484342 -5.873638 6.848374 4.262262 5.2418466 24.93959 -7.527297 -11.720003 14.697299 -8.889204 -7.5632896 -3.3924518 -9.438855 -3.867178 17.498407 8.489948 6.2227964 -5.806699 11.847881 9.494185 18.82172 6.93837 13.032083 -3.271401 11.42467 -14.918904 5.905638 3.5850248 8.633659 11.998235	1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:1 in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and oleoyl respectively. It is a 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine and a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine(1+).
92959	-1.7260545 3.840798 -0.9013987 -2.065605 -0.06361136 -4.6160374 -3.3443458 1.5205281 -3.7500362 1.4777253 2.3444204 -3.255622 -0.08363736 1.6869723 1.5824188 -0.7706588 0.40215915 -0.11430319 -5.2216845 2.7831159 -3.0181231 -2.0607405 0.16623041 -3.7132316 -0.510866 -0.23801735 -0.036212787 3.5573351 -1.1445317 -3.6029663 -1.2401761 -2.0046601 0.3658985 1.8633177 0.26947138 3.6117902 0.90016985 2.3443706 -0.9091028 1.9708706 -3.2022045 1.5039649 1.3067889 -0.8823318 -3.1824107 -1.0063176 3.0682247 -0.7658774 -1.0801655 2.834727 3.8345463 1.5377796 1.2270482 0.8386279 -1.003135 -0.52816653 -0.22202435 -1.0117832 -1.5337819 -0.5733429 -0.11407737 -1.6160389 1.6298852 2.3607588 -0.79572976 1.4792798 0.045953095 -0.48807618 -0.54084766 1.1243765 0.60564077 3.6275177 -1.8581312 1.2618687 -1.3203847 -0.5509007 -1.8116782 2.8168652 1.5277634 3.7015254 -0.21653461 -2.0836413 0.78531986 0.8380408 -0.5978497 -2.7112615 1.3954896 -0.7737863 4.295044 0.21847707 -0.6983832 -3.3912032 -0.018343834 1.9153454 0.36549628 1.5364313 -1.0555363 -0.5368467 -3.9194574 -0.52548426 -0.2909799 -1.1819141 -3.0054154 -3.285247 1.0408192 0.27945834 -1.7046072 -0.7542446 0.3481399 0.58963645 -1.2579752 -3.5585368 -3.498554 -1.0401294 2.2892265 -2.058435 1.8811717 2.00936 -0.3495711 2.4330335 -0.10012694 0.18707074 -3.3140626 -0.9965256 3.0563407 -2.9257984 2.0368288 3.931627 -0.6951275 -0.43813115 3.3101664 0.5382474 -3.9396672 0.9329567 2.51057 0.32544148 -2.4499 -2.5600314 2.65033 0.6305281 -2.1693487 0.05043855 -0.39331046 2.743614 6.3064475 -4.7109547 -0.4862998 0.8589947 -2.7557905 1.5894499 4.1962085 -3.3767126 -6.786771 1.5843302 -0.062061056 0.7508376 2.7627678 1.0178671 1.7840317 -3.7603498 -1.8311218 -0.14800231 -1.3018159 -2.3169444 1.5963898 -1.1993741 6.4275465 1.7294469 -1.0285274 -1.0408041 -0.73610383 0.0627663 3.3741708 0.10641352 1.0018924 -1.3562487 4.2577863 0.861364 -4.1672263 -2.4850087 3.7070072 -1.0651299 -3.9150715 0.36323005 2.6545725 1.6820383 -4.233255 1.3566395 0.043185264 1.0456835 4.3340034 0.8501296 -0.043999616 -2.1475768 -2.633327 -0.25649944 3.3475819 1.2262096 0.26859108 -0.76221603 -1.1773419 -3.5346823 1.5402274 2.4413064 0.8966323 -0.7549609 0.92537344 -0.92118084 3.4798088 1.9513623 1.2153833 3.039769 0.5036158 0.32989377 2.4543002 0.06206619 -3.1821034 0.8740645 1.1479137 -1.9513283 0.89355695 -1.5522503 -2.4755528 0.06420705 -5.548637 0.63146615 1.9013275 1.1917278 -1.1746463 0.28358105 1.552054 4.274287 0.34853238 -1.1382949 -0.1596516 -0.4733737 -0.38894552 0.21890613 -0.97812665 -1.3292533 -0.25640613 -1.3346134 -1.1136669 -0.18377793 1.1010478 -1.9025939 -0.1077036 -0.44463515 -3.602951 1.1108414 2.3640664 3.554626 0.6865516 0.06294872 -2.237881 -0.357211 3.2525682 -2.010651 -0.04411141 -1.8721212 -0.43647158 -2.2044842 -1.9289453 0.47339714 -2.2390215 0.07076225 0.17481771 -0.14151683 1.5338017 0.7247117 0.5976173 -0.8292574 0.4565489 3.6222172 5.4720645 -0.81301093 0.13668214 0.89794934 -0.6661759 -0.9536583 -4.1310487 -2.8176763 -1.3399014 2.9240623 2.7281044 -1.0637628 2.0902803 0.128827 2.9093683 -0.8548939 2.4002354 0.14639339 3.4285705 -2.875963 0.07332008 -3.9788976 0.12363784 0.17819965 1.7253703 2.6447918	3-hydroxy-3-phenylpropionic acid is a 3-hydroxy carboxylic acid that is 3-phenylpropionic acid in which one of the hydrogens beta to the carboxy group is replaced by a hydroxy group. It is a monocarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a 3-phenylpropionic acid. It is a conjugate acid of a 3-hydroxy-3-phenylpropionate.
11966175	6.752344 21.233974 4.6551576 -6.9439344 6.8012605 -24.999355 -4.021437 15.043903 4.285961 13.79246 17.326544 -14.425007 0.6861333 8.980871 6.2440834 -8.542278 8.637371 -0.13216087 -34.56294 14.776304 -19.172709 -17.602106 -18.24378 -17.62831 -17.076483 7.037735 4.873191 19.511572 -8.137917 -15.048764 -0.011929877 -0.13491477 3.2132406 16.66758 21.414854 8.705991 4.3014693 19.305067 0.8560552 3.4751377 -11.544803 0.008432388 -5.5961757 -8.503923 -19.541409 0.6317824 7.0298247 0.22918153 -2.2178698 10.061191 20.86692 0.08717292 12.246622 11.651707 17.832144 -5.903013 2.1650846 -0.40531397 -7.8545375 -13.904648 4.208071 -12.584233 11.483458 18.50631 -4.607886 -0.30997786 5.6976595 1.6028483 6.3804297 2.4332633 1.3419948 7.1001697 -22.143816 9.404967 -1.0695772 3.4140484 -18.887146 10.823294 6.417437 6.8522143 -9.118343 -8.888194 -0.53317475 11.017922 2.0511959 -2.8778448 11.164329 5.8631306 17.732897 -11.837835 -3.9342997 -1.2240623 8.580754 3.5758615 -6.3193955 -1.1658049 14.432329 -2.8527956 6.5049334 3.7677803 10.86646 9.0993185 -12.466025 -1.694787 -1.4970198 -0.99574125 2.0387406 -0.26726857 7.531179 22.482038 -18.241425 -4.0072975 -13.757599 -4.2484784 13.673622 -2.9746711 -4.5436535 3.849773 14.238091 14.812769 18.963503 -1.3172963 -23.65016 -0.52141154 12.408632 -24.2148 29.627802 16.480267 -4.929686 22.068289 14.00351 -0.37644395 -19.0424 20.219925 27.921898 -0.26728436 8.458327 0.25018367 28.549988 17.79994 -1.597518 -4.9937677 4.7345977 16.758137 27.991442 -25.153078 -8.065985 27.407885 -24.874346 3.722525 15.420395 0.111027 -24.633358 4.873627 -7.8790946 5.638562 19.161913 21.642218 25.99336 -13.123054 -15.718962 2.003235 -22.290274 -10.358981 10.308267 -10.89518 30.58656 13.591822 -16.301218 -1.6202052 7.074086 13.711058 11.8915415 -5.464981 0.832381 -5.890664 25.95648 9.605289 -3.2279687 -4.68678 1.5266203 -2.6930835 -7.6048775 -1.6374424 16.551449 2.18379 -2.4551995 -4.7924223 2.6316092 -1.1017843 15.393153 12.941135 3.9885552 -5.1265764 -3.6530225 8.801974 4.3599887 -3.6195347 -1.5377344 -1.2927561 -7.6023765 -9.960724 12.581364 15.92938 2.4872668 2.435725 2.6343803 -4.458492 12.158023 12.502952 3.2282033 5.181775 1.9514357 1.9695921 2.1637526 11.617284 -5.8000035 7.2902503 13.082537 -1.9048324 -4.2419705 -6.7510424 -9.357156 9.342491 -18.370039 -8.743727 -7.084867 1.46266 1.3516518 -1.238725 0.1367626 12.8704815 -7.041881 -6.077763 -1.0122682 1.6463367 18.62583 -4.7718706 -4.9819307 -6.116657 5.2157173 -0.008832887 -0.89343965 -5.383321 11.746616 -1.1041089 1.1977338 -8.987857 -4.5449257 0.8128208 15.052256 7.8874397 5.033228 1.276705 -2.0240524 7.149527 6.072691 -21.138126 -6.291975 -3.7338855 -2.801919 -9.865233 -6.0070524 -3.1995602 6.635279 -3.1747434 10.364237 2.2876306 9.998653 -6.8464766 -0.52828395 4.59723 12.824096 -2.0483527 20.762375 7.7482815 -3.6552012 -12.326008 1.4501495 1.6695297 0.23831841 -4.9960647 -8.56399 1.2173169 12.980744 -8.556405 0.45735362 -7.3265157 9.935258 -3.6382844 14.631901 -4.0645523 15.387858 -6.0833707 2.9932027 -17.465721 -1.9908569 8.636506 6.621038 7.584281	Trans-oct-2-enoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-oct-2-enoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a trans-oct-2-enoyl-CoA(4-).
6946681	1.4566914 1.8713686 1.7967682 -3.847157 -2.9936056 -5.9606586 0.32905167 2.1828635 -1.6350504 2.1301646 1.8034321 -2.6563606 -0.25517246 -2.1357093 -2.4028678 -3.3111055 -0.8648254 -0.5232498 -2.6634982 1.7881268 -5.4506083 -4.9621196 -2.3222148 -4.3905025 -1.2087183 1.6373997 2.8285327 3.2814488 -0.7507106 -4.264278 -3.025383 -5.599844 -0.4551485 2.6977077 2.1865392 1.341035 -0.47788316 4.2406635 -0.012374472 7.1611133 -3.0108209 -1.0945231 1.0432489 0.36148143 -3.2719495 1.3889043 -0.010931717 0.2125682 -2.4381566 1.6338515 5.1418576 1.2764966 2.4154632 3.347835 2.8941956 0.27020067 2.4919765 -1.2041606 -1.3976465 -0.14479905 1.3094037 -1.7199253 0.51696014 0.85915166 -1.6226083 1.9676567 3.143401 -0.19543234 2.5518003 -1.1535401 2.239658 2.987304 -3.9974282 -1.6237952 -4.1667547 -1.2253034 -2.3316915 -0.8871715 -0.9023155 1.8307008 -3.0886958 -4.680134 -2.1495411 0.8736329 2.3166294 -2.4740126 -1.4022969 4.2374153 -0.52672076 1.8330498 -1.2661 2.0403428 -1.7422872 1.9380538 -2.8179467 1.9849194 1.0292164 -0.8897163 -1.9318401 -1.06413 2.5412097 -1.0364348 -2.4089372 -3.6164873 -3.7194865 -1.3211411 -1.5195285 -1.8319367 0.07247141 1.7501422 -1.9638748 -1.2084496 -3.4392447 1.083607 1.9340123 -0.34376603 2.826277 -0.055655375 2.0093257 1.54503 3.8699496 -2.0588214 -2.3913853 -2.197182 -0.6399394 -2.2375755 3.713592 5.1199975 -0.18875062 -0.22872032 3.86767 -0.9427169 -3.2529113 1.6661315 2.2569287 0.6448188 0.4169661 -1.2750124 7.4863024 -0.9403769 -0.85213023 -0.7491563 -0.67064524 4.495822 4.8738527 -4.2068477 1.1723783 2.235883 0.7144589 0.8678901 -0.27947247 0.4921867 -4.5363803 -1.673534 0.81762505 0.37030667 4.730264 1.6029651 2.540725 0.19199944 -5.97314 2.127545 0.15470402 -4.1979265 0.26965034 -6.007207 3.3955157 1.8803867 -3.0260155 2.2582853 -0.47296524 2.4323528 1.6819835 1.5211759 0.5110874 -0.8345591 3.741295 3.1586518 0.053834796 -5.261774 4.3930798 -0.52691275 -2.723281 1.394083 1.0326161 -0.88364685 -3.7518063 2.4422593 2.2078717 3.6325061 5.298649 5.733841 0.46988422 -0.11944011 -4.542624 0.8553865 2.6516023 1.9632747 0.101089634 -2.365128 -5.349063 -0.759987 1.8774381 4.220301 -0.76748556 -1.2960618 2.4710774 1.5474317 2.932603 3.011034 -0.59144235 -0.8802114 -0.13326132 -0.2652073 2.7616343 -1.6127518 -4.1958246 -2.7858148 1.7895421 1.3085818 0.23169458 2.2315898 -2.8370562 2.7807686 -5.5335283 -0.56613195 0.6408922 1.431802 -3.7579253 0.81686866 0.22839859 1.9350281 -2.996222 -1.6221156 2.7867446 0.04080224 3.8322172 -1.9617574 -0.5360744 0.34511423 3.0808973 0.53131485 -1.2565134 -2.0001776 2.9547093 -2.2772436 -0.5719291 2.4243622 -2.534524 -0.6820471 4.5936503 2.1874957 -1.680318 1.9132752 -1.6728703 0.25578433 3.9613483 -2.2943764 1.0052291 -1.5046786 2.2523334 -3.6485796 2.1953607 -1.1583743 -0.2822659 2.6416113 -0.05202526 -0.1381053 3.2531354 -2.2208838 -1.7258656 1.5884448 5.1492567 5.0277834 3.142492 -0.053245008 1.9213665 -1.7661266 -3.0940175 -1.7824602 -3.0799563 0.109148145 -1.5115821 -1.705504 3.059742 -0.22264518 1.739353 -0.92348105 1.0302353 -1.631295 7.9642024 1.2665772 2.282011 -3.1555033 -1.1852632 -4.1419344 -1.2289361 0.19899812 4.705397 2.01268	Tricarballylate is a tricarboxylic acid trianion resulting from the removal of a proton from each of the carboxy groups of tricarballylic acid. It is a conjugate base of a tricarballylic acid.
203	-1.3412693 2.5388265 -1.4132109 -3.3474631 -0.91735315 -5.0249195 -0.60341096 2.0947857 -2.5008748 1.2850492 2.1426823 -3.7147017 0.94210327 -4.3071113 -1.2443984 -3.4718366 0.029374152 -1.5066953 -5.5659933 2.5264778 -2.5051887 -2.70103 -0.9099422 -3.3114057 -0.7678586 0.41473728 2.038022 1.1617573 -1.8108766 -4.3548045 -0.44571716 -2.0398207 1.2338394 4.785678 1.4164647 1.7788068 -2.0430336 1.921595 2.636624 4.486144 -2.7840803 1.3540484 -1.584036 -0.71918166 -4.9415846 -0.38247395 -0.7504417 1.3386912 -2.7435746 3.0268242 2.511217 1.3439276 0.25494242 2.4368434 2.6270382 0.8518861 1.2252012 0.23039192 -1.0621085 -2.253968 1.331362 -0.5927659 2.9032178 0.588666 -4.4498186 3.7537847 3.593299 2.6841943 -0.52966964 1.3110895 1.9629838 3.75877 -5.506182 -1.0896918 -2.8705273 -1.146963 -2.766257 -1.079292 0.5554323 5.1047873 -4.342463 -3.7909815 -3.5455656 4.184105 3.1257691 -2.6592903 -2.0939674 2.1575785 1.6491724 1.1942874 -1.5576361 0.5575073 -1.8355349 4.180749 -1.2306154 -0.11683233 0.9919427 -2.1297305 -2.730342 -0.09960704 2.9702773 0.16612272 -2.6441095 -2.0566888 1.0155791 -2.975452 -0.74034333 -0.53444034 -0.9645192 2.4794421 -1.7449764 -1.7834448 -2.908524 1.2257609 1.7886078 -1.0889764 2.337999 2.3254874 0.6010456 2.9435556 -0.13355602 -1.3004088 -2.315255 -0.7601286 0.5493517 -2.6284893 5.7935553 4.6858587 -0.09322312 0.99753624 4.6802273 0.4106015 -3.4765723 4.6791773 2.8860326 -1.3994026 -1.7204053 -0.30282822 6.6755676 0.823708 0.6979078 -2.2496495 0.9075227 2.5798645 5.1623588 -4.1842003 -2.386165 3.9387727 -2.9844937 -0.15024081 1.3354026 -0.22883536 -1.3712406 0.59043044 0.1960299 0.12404921 4.621934 0.611655 2.7768505 -2.2588959 -5.1542997 -1.2947614 -0.94448835 -2.2349095 1.188484 -4.442313 7.1435957 2.749067 -3.323983 -1.0825548 -2.3044767 1.7559355 2.6572573 0.5241661 1.1694943 -1.9188621 4.8266845 4.5944858 -3.3838756 -5.505054 2.3483481 -2.008272 -2.973738 1.7876855 1.9555687 1.639179 -2.5754988 -0.39437458 2.639554 1.991946 5.644105 2.9513793 2.1176019 -1.7639246 -2.6487098 1.3482218 3.4599276 1.6301482 2.0373147 -1.1768544 -3.8903122 -2.5389624 0.44716096 3.2937703 -1.6533532 -1.476778 2.9300082 2.4960127 2.0480182 2.867073 0.9261993 1.251447 0.31449044 -1.131392 3.9051838 1.9091104 -3.7641149 -0.43807822 2.6606526 1.6727111 0.8410578 0.31232834 -3.1585078 2.2340794 -4.387189 1.0918761 -1.8936166 -0.30009466 -4.0559697 2.8129585 -0.87791926 1.5711138 -4.9596024 -0.16364215 0.7411945 2.785723 2.593776 -0.7455999 -0.49206653 -0.19639604 2.5469465 1.3654802 -1.1992177 0.101570725 -0.4949785 -3.6392634 0.6149498 -0.42883068 -1.733068 0.94713795 4.813971 0.5682654 -0.89747024 3.4391155 -1.0914326 2.3164475 3.2707996 -2.3426843 1.6322265 -1.373641 0.69599235 -3.53002 -0.7882488 -0.3381183 0.7200296 0.06425269 1.6875715 3.5039315 3.21475 -2.0635674 -2.5860262 0.9052341 2.7231822 2.248192 1.8804669 -1.4261478 -0.42256147 0.38889658 -1.2571281 -0.11115066 -2.0068593 -1.1159523 1.4346159 -0.11411094 2.895815 -1.3510003 0.52200043 0.7562531 0.6953014 -2.2574966 5.7380133 -3.3684092 1.4433571 -1.9199831 -0.29461882 -2.9933217 1.3558341 0.31127083 2.6617541 2.1531487	Allantoic acid is a member of the class of ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively. It has a role as a plant metabolite and a mouse metabolite. It is a conjugate acid of an allantoate.
86289713	1.1398807 2.6992843 0.425443 -5.052893 -0.82968485 -4.453839 -2.0702643 3.103857 -3.7338092 2.5613997 4.422262 -6.1922956 1.4793398 -0.86137 -0.4084808 -1.9324456 0.037098825 2.4406838 -7.215462 0.9548084 -3.3788657 -3.497905 -0.2777578 -9.1560335 -2.9057617 4.2406464 1.5802395 7.7538576 -3.9242153 -4.0731483 0.36772922 -2.8931458 -0.93780774 4.547024 6.3000073 5.0718575 -2.458817 7.6592255 -1.756017 4.688116 -0.9997244 -4.7980423 -1.0182695 -1.6873527 -6.1034684 0.6344091 -1.2740716 1.5243139 -0.84738463 4.21445 4.7264495 2.496953 3.0018644 3.390643 2.4920816 -3.576151 0.7063308 0.9544573 1.1374631 -2.9032881 -0.83679307 -6.7677116 1.2157661 8.311548 2.038796 0.6592463 1.124389 0.34097666 2.2631245 -2.6124144 1.5448133 0.61194974 -4.14031 2.7023618 -2.2099848 -0.090776354 -2.582354 4.6485605 2.3463154 2.7439857 -4.9117975 -1.0519582 0.24446777 5.2373323 1.6591415 -2.1737263 -0.03750688 1.3162935 7.9502873 -3.5334396 0.61818844 2.2669659 4.0412097 -0.2651927 -0.122467756 -0.03690166 -0.10177311 -0.59037364 0.8969976 4.2452292 3.715434 1.511131 -3.9568312 -1.6583511 -4.037177 3.069077 -0.8477746 1.6520838 2.0973454 4.735516 -2.8776612 1.5960467 -6.406948 -2.1842504 1.0225921 -1.3285853 -2.3001177 4.4232416 3.6890519 7.0127625 6.8310175 2.1697826 -2.246765 -0.20712557 2.3050215 -9.019106 5.2488337 7.8473163 -2.3047385 3.2254496 6.7097254 -4.5482135 -4.0724354 2.153512 4.537456 -2.2120183 1.9201486 1.1505077 9.652522 0.2888725 -3.6486063 0.8544242 -0.015885238 3.571581 6.590059 -11.1607 -3.8753302 6.204145 -4.796084 0.23814982 0.44509923 -1.4195995 -5.5165653 2.8851795 -1.3931007 1.6470163 3.0470514 6.1624217 8.741426 -1.3697504 -6.4490447 2.3292909 -1.6724865 -4.9302306 4.1542616 0.4062919 4.235132 6.4653254 -2.4423409 3.4139652 1.1087586 6.50456 -0.61957484 0.96001446 -2.1567304 -0.5139744 8.562409 3.5321727 -7.478856 -7.6699853 1.3024788 -0.56098765 -4.547871 0.69870424 4.743846 3.1092906 -2.7229445 0.4026841 3.0042503 5.577121 2.5165293 8.049158 -0.81118 -1.2823553 0.6136273 2.046197 2.9678729 3.291165 3.639507 1.0903071 -3.4708796 0.8026044 2.2604218 2.354803 0.8479625 -5.03938 1.4185866 -1.3123392 1.5809014 -0.57937413 -1.6247568 0.33497334 2.902273 -5.527584 1.4458896 -1.2320137 -3.5272913 -1.694076 5.305953 -2.4613066 -1.9869595 4.5772405 -3.912177 3.5106359 -10.829448 2.233315 -3.8965828 1.4774958 -3.5397441 5.303015 0.91144663 2.2655613 -3.2040267 -2.7146568 0.9749219 -1.4145644 5.835422 -0.7217928 -4.0083327 -1.1769067 -2.0581143 -1.1737996 1.5446054 -1.3340588 2.478891 2.3019764 -0.36286288 -1.442591 -3.4031484 4.3464856 4.7427425 0.0115505755 -1.0209297 2.6114566 0.37497997 -2.6214292 5.222365 -4.183023 -3.5478375 -2.0792646 0.9791049 -3.852435 -1.2643653 -2.2958798 2.0514991 1.4742035 3.589298 -3.5494547 4.4598083 -2.7445 -2.742526 -2.7170105 0.13218892 2.197956 0.980389 7.0752215 -2.0284238 -1.5278486 3.2003446 -3.1848764 -5.211452 1.5657547 -1.2413031 -0.5309988 4.634217 2.518746 0.011738264 -0.39265245 4.202775 4.191271 4.75321 0.839237 3.4240236 -1.6970758 0.63265944 -4.868752 2.6755097 0.037417382 2.9807673 3.408057	(2E,13R)-13-hydroxytetradec-2-enoic acid is an (omega-1)-hydroxy fatty acid that is trans-2-tetradecenoic acid in which the 13-pro-R hydrogen is replaced by a hydroxy group. It is a long-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-tetradecenoic acid.
53477501	5.036434 10.345772 1.3080134 -5.9486904 -3.607954 -8.33455 -7.0276365 0.3900146 -12.258845 9.497167 15.993318 -7.3371754 6.2108293 5.4432664 4.1902866 -4.384819 7.652909 6.6602216 -15.148382 5.626184 -1.4132721 -2.36378 -0.20965402 -9.22259 -7.4991155 6.0682135 4.5125747 15.3096 -6.013435 -6.9858723 -1.6960256 -5.978059 -5.1732564 5.3295875 16.479752 9.305369 0.70171297 8.005957 0.6541874 5.9852114 2.775908 -8.800147 -1.8772888 -0.96909904 -9.057216 3.7500916 0.008054599 1.1980869 -3.9619174 3.1449296 9.063136 7.1326804 7.2320013 6.6396437 1.9652485 -4.8753304 -3.641707 2.2967877 1.4737644 -5.989911 1.2436926 -9.921867 -2.1033816 12.319018 2.2315364 -0.12337574 3.5611682 0.99632865 6.5160437 -13.56905 7.6220317 -1.2162353 -5.6562867 1.01092 -0.5506653 3.6665938 -6.5430603 10.268928 4.577131 4.2708592 -3.5612025 0.9020209 2.962323 13.331473 2.7206788 -1.598847 -4.399688 -1.6117277 11.027068 -8.78075 3.469759 2.5644486 9.779703 -3.04456 -3.3137217 0.36588413 -1.6730161 0.9190643 -0.0106063485 2.835263 4.6405425 -0.18497577 -6.8481236 -2.2215035 -7.4203496 7.062124 -2.9639213 1.1254838 5.4521637 8.215184 -6.546935 -0.74867976 -13.75552 -7.0026536 -2.0631754 3.3564444 -10.205908 9.071711 6.603261 10.483872 15.592319 -0.5037687 5.9240556 2.0670297 11.859711 -22.011942 11.208397 14.975983 -7.694868 11.769328 10.2282095 -7.8601274 -4.9836493 2.0484426 9.327869 -6.65214 3.0493839 0.34924364 13.128315 5.669755 -2.8372028 0.24778315 5.5435324 5.9408503 9.830713 -16.47395 -4.7205973 9.706179 -7.8428907 -2.3477862 -2.1845994 -3.2018967 -12.066653 2.913466 -0.87914896 1.1180781 -2.0378897 10.286506 15.961236 -3.4547775 -12.269583 8.658664 0.4106753 -5.332977 10.205457 1.2172883 2.8721206 11.867806 -3.3106132 5.386769 -1.1743084 9.42324 -1.2436413 4.839038 -1.1928414 4.1977396 14.781203 3.5488698 -6.171169 -3.7334971 1.7379793 3.0427809 -7.595002 -1.3081723 8.089093 3.1193597 -6.7765083 -2.9087029 4.758044 7.298237 3.7975225 11.977194 3.3282957 -4.1055284 4.523763 8.757517 9.871921 3.4635286 7.852327 2.6252327 1.8901582 3.2735746 2.3135543 -1.3301477 5.5453267 -4.942145 1.1426408 -8.161497 4.97331 -4.4371343 -2.8600526 4.4071584 8.457957 -10.657178 5.9431944 -4.6798944 2.7628107 -9.249351 6.5505943 -4.6903105 -3.7608016 11.521387 -6.154207 4.531928 -16.726057 5.620343 -10.42863 -0.6083856 -4.7486014 6.4684176 7.7659864 2.2731738 0.8326185 -6.3671803 4.3151603 -1.1615604 9.885936 -5.181832 -10.672133 -10.793009 -3.9401128 -1.5611837 1.230958 -3.9911382 -1.1729283 6.190539 -4.3323326 -0.1316203 -4.955079 12.9645 10.667219 3.546359 -1.5954751 2.2715194 5.3496814 -6.8405194 11.965828 -0.39717907 -11.144382 -6.1490064 6.3356466 -6.491382 -5.016079 -4.367331 1.9086528 3.4749591 11.574579 -3.520596 9.629134 -3.329403 -6.6487236 -1.6157777 0.008307993 2.932765 -1.9929565 14.69225 -0.15928707 4.213939 8.029097 -6.1744576 -9.117106 9.518103 -4.3665037 3.7084382 8.3901005 9.031935 0.7808268 -4.8706384 9.172408 8.241656 4.9859 1.6235939 5.363006 -1.9489923 3.4084141 0.3382594 1.0438826 2.4710162 2.5517812 1.4330149	(4Z,7Z,10Z,13Z,15E,17R,19Z)-17-hydroperoxydocosahexaenoic acid is a docosanoid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 17R. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
471426	5.9073954 4.981042 -0.461151 -3.259059 -6.936924 -6.0739784 -3.7452247 -2.050049 6.401388 10.541086 10.38312 -8.517244 -5.3901258 15.40191 5.374701 1.326293 18.354301 -4.961426 -14.28477 7.0459266 -4.270774 -19.62505 -11.218562 2.3323925 -10.570337 4.255057 -0.5159209 17.23307 -0.0024674237 -10.2837515 3.3250182 1.5692347 -2.4256537 8.820468 15.198965 -0.3101976 -2.7133348 8.226911 -7.5753174 -0.3519332 -10.379117 7.673941 19.732225 -5.496519 -3.378335 -1.616146 0.37913552 0.26907983 -3.369184 6.877706 8.355649 -9.10777 6.7416854 -0.23816252 3.8204896 14.29872 -2.0397942 13.388915 -1.6920485 -1.1582503 11.804549 -9.439179 -4.0003977 19.526995 -7.282027 -5.8800592 4.2680254 5.7803006 2.0289974 -6.3248973 -8.025242 0.87489676 -12.91017 -1.6906089 7.1481686 -5.846374 -0.5756149 14.362522 4.542043 7.3479214 -5.3187814 -3.1349084 -1.387824 10.690684 4.289748 -7.433084 4.439413 -6.8763895 13.346566 -3.4509153 5.495224 -1.6347127 -5.383108 3.6391516 -1.1068531 7.8556423 0.9248414 5.787652 -8.351919 -5.185167 3.676361 -13.545666 -8.378251 2.4147682 8.371005 8.653365 -8.919066 -12.235726 -5.0293474 11.921246 -11.52491 7.8892593 4.406091 -2.3737853 11.897373 -8.177534 0.41566056 -2.1185138 7.8604965 11.425385 3.8764465 6.283165 -5.6696634 -2.7890635 12.547561 -16.218176 11.657598 4.0260477 -6.3461103 11.068113 0.060331598 2.6971707 -15.028003 4.1097784 15.065259 7.2165546 4.4455805 3.1237636 16.143724 11.568762 -8.3232 0.5563771 1.3106806 5.091587 4.203376 -11.321708 -11.514767 7.5053554 -6.3346605 -0.56630933 -6.531335 -1.8367369 -10.383331 4.4330926 7.2745914 -0.07320033 8.788963 7.3966165 11.66676 -7.023169 -7.0231056 2.8685393 -7.191772 -3.3867354 -15.040521 0.9212521 16.159006 4.3286543 -10.994186 -5.983694 4.848837 10.562392 1.1717992 0.99743164 -4.427945 -3.7656937 0.2684927 9.49224 -3.4123938 2.8782406 -8.359607 4.7358446 -12.153589 -0.0064967126 7.155271 -0.384021 -9.329936 2.4806535 2.6588995 0.6654064 11.561851 7.0595794 5.756979 -8.171791 7.5835032 1.3844875 10.8706255 -1.9696784 3.0247128 4.161281 3.7194781 4.0865126 7.0532064 13.019992 4.5183115 5.0459967 8.519337 -0.8754637 5.1844397 8.325572 2.1040835 -0.9607821 -10.038506 -10.079545 4.484518 2.1830914 0.2430851 -2.5018535 2.3463788 3.6584566 6.448417 -6.24921 -6.6698885 0.7418368 -0.5052776 -13.07362 -5.1565466 5.1509695 3.0947437 9.04257 -0.60652757 1.9845862 4.5248733 -5.4637356 1.1998249 3.5984073 5.347272 -0.9809949 -6.383153 -15.73558 -6.5672626 2.179342 -7.672821 3.9197555 -6.813301 -3.6907394 -2.043856 7.6467667 -5.3328753 -8.973538 2.6218877 1.9977993 -5.4479656 3.1438544 2.0490105 12.143048 6.3981075 -6.0370436 3.158568 1.0516313 -13.086785 1.2937039 -8.054434 -0.34592003 -4.685224 -6.760827 5.5374093 -1.1934582 7.3134193 -5.74215 1.720997 -1.6028031 -5.2261467 13.581304 8.84424 0.113278344 -3.7214646 3.1326537 -2.866659 -6.44253 -13.878903 -4.31063 0.32203424 1.1270926 -0.40695766 -8.435138 -15.226908 0.3896958 13.390251 6.411374 7.5724506 -5.376428 20.103441 5.479553 -7.66431 -18.831234 1.8287631 -5.183036 4.898549 9.373733	Euscaphic acid is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 19 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a triol. It derives from a hydride of an ursane.
25244486	5.1920695 8.281578 1.6384647 -6.6823754 -1.9587833 -6.060174 -6.2057767 3.014752 -9.422629 6.7179837 11.132534 -6.754119 4.153538 1.6283062 0.93838656 -4.945354 4.2807913 4.784806 -11.485583 2.7740724 -3.2075803 -3.7400851 -0.7377772 -9.6192045 -5.242448 5.397269 4.229172 10.821983 -5.24934 -6.800494 -1.0207556 -5.6439834 -3.5555854 5.1091413 12.562246 7.0544343 -0.10885827 7.9937725 -0.7788322 6.228634 1.2190742 -8.323424 -0.64308727 -0.5349796 -8.098564 3.8417056 -0.84656286 1.3966459 -2.952876 2.8401668 8.07438 5.4044733 6.3291087 6.147027 1.8666455 -4.8088055 -0.6840641 0.18741547 0.9607321 -4.2143946 0.74563134 -8.832183 -0.54558724 10.332038 3.2525349 1.1676941 2.368003 -1.0665218 4.6158767 -8.732661 5.1460514 -1.2531642 -5.6603827 1.0091238 -2.7211518 2.819233 -3.870802 6.954129 3.2525432 3.0857143 -4.5089464 -0.18614803 2.1452858 9.644731 1.7487752 -1.8042129 -2.0112798 0.3213341 9.334012 -6.0427465 2.4495215 3.5706239 6.5609527 -2.3214262 -1.9334164 0.89165026 -0.9111451 0.39759156 0.7320836 3.617626 4.7071724 1.0109881 -5.622066 -2.42951 -6.981551 5.9017344 -1.7160972 1.4734879 4.0048947 6.4742303 -5.282859 0.64747804 -10.642757 -4.3824606 -0.61606544 0.91821456 -6.314374 6.5944786 6.308861 9.156518 13.322104 0.06463658 2.2973917 1.0629922 7.106787 -16.133265 8.365364 11.883695 -4.2184796 7.8009906 9.853179 -6.2908373 -4.342353 2.2782285 7.393803 -4.9522233 2.8894157 -0.1400348 12.107472 2.7333999 -2.5651655 0.62847966 2.932179 5.569639 8.463462 -14.180493 -3.4476626 8.294455 -6.1453714 -0.8359295 -1.3916334 -1.8344445 -9.672153 2.5864105 -1.2109036 -0.13850038 0.41811675 8.318552 12.705984 -1.9571857 -10.534136 6.6186624 -0.4831304 -5.612882 8.744383 -0.12228886 2.7709694 9.271355 -3.3338678 5.556458 -0.45597267 8.665163 -1.2592622 3.1301365 -1.5964425 2.3913226 11.368499 3.5752294 -6.131485 -7.0464582 2.31984 2.3291178 -6.2575703 0.08622995 6.5904713 2.7573802 -4.5721292 -1.2757955 4.075177 7.355123 2.9308445 11.4602375 0.36401075 -2.3716078 2.152733 5.471629 6.0344644 3.8181486 5.6566286 1.6717287 -0.28250998 1.7485499 1.8655362 0.4441228 2.8253608 -4.885126 1.2105695 -4.4250116 3.9314387 -1.6694608 -2.9406796 2.2413993 6.5209928 -8.245923 3.9191983 -3.9747398 -0.26962858 -6.9124246 5.568947 -3.6724555 -3.0714517 8.243766 -5.23304 3.982049 -15.223196 3.996315 -6.9128814 -0.8232944 -4.6571984 5.467117 3.5623388 1.9168751 -0.72641045 -4.7411385 3.799295 -1.5518808 8.259302 -3.7385058 -6.444775 -6.2018995 -2.473993 -1.6207205 1.7726518 -3.798768 1.520968 4.8715005 -2.504645 0.5345674 -4.487429 9.778772 8.280153 1.7797416 -0.61127126 2.71407 2.9775577 -5.4125886 9.550558 -2.1683416 -8.16183 -5.4208746 5.3518033 -5.1435623 -3.2092843 -4.0495625 2.6356168 3.700005 6.9384046 -3.6801074 8.385441 -2.4197938 -4.307841 -2.2057064 1.0901654 2.749195 -0.5233398 10.99378 0.23786113 2.0793977 6.258342 -4.5273647 -7.4434733 5.4337626 -4.0002165 1.7412465 7.8396873 6.434876 1.1826699 -3.4235764 6.796879 6.6295314 6.5707555 2.8449025 4.9303246 -1.6515675 2.2950995 -2.521742 1.619016 1.721149 2.6505368 2.0812967	15(S)-HETE(1-) is a polyunsaturated hydroxy fatty acid anion that is the conjugate base of 15(S)-HETE. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 15(S)-HETE.
3692	-1.4478539 2.252088 -0.4969113 -1.2535808 2.8322425 -4.036113 -4.719221 1.876066 -3.2900045 3.2273488 1.700443 -3.9764879 2.4646263 1.6860119 2.4097886 -1.9441648 -0.9559862 0.7401716 -5.739171 2.6148226 -3.5502 -0.6358203 -2.5767753 -4.68655 -0.63463616 3.6041937 0.0050905943 4.2892947 -2.6474936 -3.6564403 -1.4346573 -0.90366846 0.89189947 2.8198287 1.9238737 0.42921805 -0.297677 2.417896 1.2917876 1.4706146 -1.9703872 -1.9330748 0.2406553 0.38343635 -4.016784 -0.90661836 2.071216 -1.0785165 -1.029406 1.44028 2.0727797 -0.069338664 2.6055818 1.366929 0.6977155 -2.015251 0.08659903 -2.3573804 -2.3916714 -2.1315932 -0.82735693 -2.2197304 1.4806952 2.3481443 -1.8844304 0.72811633 -0.898738 0.8829008 -1.4599648 0.2479428 0.370259 3.00608 -2.7504394 -1.7897761 -1.5272334 0.78815067 -2.6801233 -0.49475563 1.0229305 3.858392 0.35941833 0.15512396 -0.43632767 3.0668812 0.3146258 -0.28541556 1.7424439 -0.036485046 1.4089245 -0.09067922 -2.4803402 0.40378103 -0.049291223 0.38850874 -0.55163836 -0.6902449 -1.3071547 -0.47860903 -1.8968873 0.056445394 -0.89753616 1.6173577 -0.91317517 -0.9298428 0.83418 -1.8964095 2.7926426 -1.0496404 -0.25251773 3.0655818 -0.6693299 -2.4124012 -2.8741467 0.01550935 2.1100368 -2.2156618 4.2727094 1.4164146 1.8610711 4.262417 1.4503727 -1.0755196 -2.3728127 0.925359 1.8323714 -3.3254879 4.921365 2.8642764 2.34953 1.7980281 5.5333753 -1.015022 -2.8343112 2.9641125 3.455397 1.0590181 -1.0023265 -1.6837456 4.796482 4.5092807 -0.15314342 -0.37920776 1.96839 3.5724955 4.842262 -4.349608 -1.0002059 2.4989567 -5.342235 1.6132306 2.8732657 1.2815906 -4.0016694 -1.2165803 -1.7067071 -0.8788903 2.2510567 1.3000922 2.6794808 -4.3438225 -1.8388863 1.1853905 -1.5965953 -3.1954365 2.5445154 -4.1292496 2.6783047 2.3526742 -1.4388251 0.1994676 -2.9592147 -0.25311628 2.5588596 -0.51173526 2.25173 -1.9934381 2.5222049 1.0015262 -1.8228749 -2.9320037 4.094471 -1.7367369 -1.2716734 -2.0971181 4.869224 -0.3839382 -3.718474 0.30342135 0.18042348 1.5174481 8.019017 2.995309 -1.0038317 -1.3202797 -3.743431 0.44945884 0.0998615 -0.08615953 1.4962873 -1.749437 0.9473843 -5.6979895 1.3906723 0.89352715 -2.1048293 1.9005553 1.6263514 0.33570868 3.2536278 2.4777186 -0.04025089 3.6423655 2.6919346 0.73353565 4.362293 1.7499043 -2.395802 2.228135 -0.031748757 0.19596103 1.4300054 -3.5830483 -2.9989982 -0.42912763 -5.522477 0.6639214 -0.2996596 -2.8654556 -0.11156076 -0.7081306 -1.4609312 2.792722 -1.5218031 -1.5049634 1.0973505 1.7607622 2.762324 0.93939847 2.229867 0.83573836 2.860484 -1.0045027 -2.8301141 -0.18428168 0.4122315 -1.9915445 3.4894927 -0.37361753 -1.7005172 0.7478696 4.238553 0.9982581 0.74076414 1.2740011 -1.6214784 2.6725776 3.1656873 -5.8498273 -0.44355297 -2.6057103 0.018279985 -1.7747763 -2.959108 -0.10846205 -0.49394768 0.44919553 1.926245 1.075738 3.0557656 0.7253886 -2.7413464 0.35701442 2.7332969 4.436208 3.6552083 -2.5383694 1.4461892 -0.3913623 -1.7256484 -2.7612286 0.8916384 -2.7338803 -1.7939746 0.9596634 3.3810909 -2.0896814 0.662925 -0.31450373 0.97246796 -1.9076692 3.780292 0.58470905 0.7161646 -1.4986286 0.5480631 -2.207943 1.2205279 0.6430553 2.1808689 1.1797001	Imetit is an imidothiocarbamic ester that consists of isothiourea in which the thiol hydrogen is substituted by a 2-(imidazol-4-yl)ethyl group. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration. It has a role as a H3-receptor agonist and a H4-receptor agonist. It is a member of imidazoles and an imidothiocarbamic ester. It is a conjugate base of an imetit(2+).
190433	0.55790246 6.4078717 -3.9509125 -1.3592756 -1.4257841 -9.660203 -4.705144 0.6101691 1.5322723 3.1288626 5.3615513 -6.128859 -0.73495185 12.783559 4.8358355 2.369926 8.320488 1.1916379 -13.662546 6.6512446 -2.858648 -8.348192 -0.87839913 -7.0421667 0.097011745 0.9638231 1.2677037 11.871614 -0.023457017 -0.6870892 0.58189785 -1.1092157 5.5611086 6.41396 5.096232 1.4914008 0.26681426 2.437202 -1.2853298 -3.531076 -3.9617324 1.9581535 1.7759653 -5.468939 2.1102011 -4.433894 7.099661 -4.0758295 0.22630718 7.2198896 6.8993855 -1.1910866 4.591563 3.124114 -0.56527615 4.1823835 -5.690431 -1.7596796 -3.4095774 -1.14435 -2.4381044 -1.0656366 -4.621449 3.721283 -2.1626015 -2.9658074 1.7690487 7.261208 -3.3607967 1.7621746 2.6777234 1.672586 -1.5040551 0.28738648 1.2478132 -6.4185905 -9.441823 12.06892 9.619637 7.535418 -0.34177098 -6.1224256 -0.024227574 1.0090582 1.1936662 -3.6967247 0.67619383 -5.5100865 9.501279 -5.523488 0.30907378 -5.4051237 -1.8875216 0.73645145 -0.8396488 2.1508932 2.4019475 1.57131 -4.7932835 -2.3149848 2.86785 -9.4085655 -10.564809 -2.0981941 10.013376 2.114499 -3.0301409 -2.8328323 0.44059765 -0.28273824 -5.31491 -2.9418194 0.11869845 -2.5917432 10.256995 -7.591065 1.3623987 -0.40702093 5.372365 7.186124 4.6109138 0.45329648 -6.7027345 -4.04069 9.618042 -9.19497 7.3736024 5.429396 -7.4496613 4.675814 2.7372067 2.8302746 -10.580564 1.3554146 15.020948 7.0289264 1.3909031 -1.7490438 3.8609273 11.748001 -3.8997407 -1.7950175 -0.88955075 5.4626155 10.112594 -4.3815312 -4.2962055 3.1912467 -8.629388 2.607368 8.97327 -2.6882055 -15.922743 2.7893682 -3.2154825 0.90164876 9.920818 1.2488122 -0.620453 -9.543421 -6.718283 2.4428635 -2.8958578 -2.4722128 3.2228591 -3.663347 14.543023 5.618271 -5.110619 -7.3264337 -2.4349446 2.962563 7.2800794 -2.3194132 0.018727168 -2.2128487 4.337666 2.9486313 -3.07513 7.2779846 3.741058 -1.5436617 -10.939786 -3.4920695 3.1717043 -4.0770683 -4.435664 0.33340657 0.43286234 0.9977268 3.792932 2.1038687 2.2622266 0.070892155 -7.378351 2.240671 5.60376 -2.2642758 -0.4097404 1.2041448 4.3221717 -10.353079 3.6253338 5.08441 2.715565 0.8985535 -1.5493356 -2.870226 5.1603956 2.6329758 1.396763 8.063281 -0.44401237 -1.3087236 2.8732414 3.9423494 -0.32119894 1.6023474 -1.2274257 -4.502079 2.9656305 -9.306825 -3.6798763 1.5745356 -5.4735355 -4.8040075 3.4144356 -2.8115525 1.688482 -4.95906 7.156579 7.3554296 4.287824 -0.97084665 -4.629617 0.42109472 -0.4468455 0.011594988 -0.81954193 -6.1494794 -2.5266917 -7.970968 -7.2550135 1.0340508 2.122764 -2.4010217 2.6747975 0.19540864 -0.28541222 -1.56075 3.0002031 8.080346 -0.6509373 3.2888808 -1.258938 1.2412055 5.7783575 -9.1131115 -0.23365495 -2.4068313 -3.5198956 -6.2511153 -5.080808 2.3553905 -7.9138703 -0.5920187 2.651171 1.0109121 2.6896029 4.4828796 3.814833 -1.5030246 -0.47434995 10.341486 9.376699 -0.63931555 4.0783906 3.5052965 1.884555 -1.8105681 -11.979097 -8.128852 -4.2805886 5.745244 5.372475 -8.535185 0.24462977 -1.9697759 10.291003 2.4754703 -1.6317476 -1.7642988 11.787668 0.2564115 1.1929717 -8.368816 6.25303 -4.3794603 3.9847443 7.1296687	Stemphyperylenol is an organic polycyclic compound that is 1,2,6b,7,8,12b-hexahydroperylene-3,9-dione which is substituted at positions 1, 4, 7, and 10 by hydroxy groups (the all-S isomer). It has a role as an antifungal agent and a fungal metabolite. It is an organic polycyclic compound, an aromatic ketone, a secondary alcohol and a member of phenols.
135823789	7.715332 17.037931 3.0403469 -0.80259 4.370943 -19.823048 -1.2274367 13.788982 11.374678 6.0987763 11.619602 -10.408962 -5.9281993 12.560384 2.798037 -7.804233 1.4422365 -0.6453026 -22.46294 9.478037 -15.371476 -13.120238 -16.39395 -4.7942853 -13.725972 2.2410717 -2.8867807 8.668909 -3.541138 -8.9628 -1.7430775 -0.589985 2.9034512 7.2427874 16.729042 3.2304304 2.9933312 9.968985 -0.3874004 -3.580535 -9.768252 3.0112662 -4.1213865 -7.684653 -9.580826 3.7535403 6.815155 -0.5707021 -1.7042092 -0.39594483 18.449577 -6.011144 9.553713 7.3682213 13.509103 -6.27455 -1.6154554 -5.4946156 -13.028431 -6.840213 4.769439 -4.64944 4.370829 6.0372043 -1.7126387 2.0187957 4.3630595 2.8400316 5.242079 -2.089551 2.0064502 4.397273 -14.941024 2.1263688 -1.6631416 0.57164574 -15.634358 8.182534 4.500747 3.848807 -3.2768753 -11.345658 -0.87733656 0.53574985 -2.9923089 -0.015340641 13.938126 7.9679217 8.898367 -5.618414 -3.7002733 -1.4110146 3.2179086 -2.489485 -9.82064 1.9205356 13.658096 -2.545067 5.413598 -0.1288636 7.821288 4.7136374 -12.038855 -1.1408781 -0.35525906 -4.286496 4.525712 -3.7716212 6.6894193 12.515603 -12.994795 -3.693293 -3.20846 -0.9113773 18.414062 1.6473765 -0.98444194 -5.036486 13.6139145 6.346539 16.484892 -2.3203797 -25.7462 0.014060587 9.091332 -15.627984 21.112942 10.965805 -0.0050014034 13.570105 6.0492935 2.3952057 -14.30059 11.939229 21.341175 3.752006 14.426559 -1.1377904 16.021387 12.521916 2.90819 -4.751038 0.17036524 10.454561 19.249613 -8.439199 -0.34480125 21.742273 -13.469193 1.2545116 12.646412 5.027451 -22.15476 -5.413027 -0.5269964 5.214783 15.913747 13.6368685 11.6962185 -5.8896785 -5.780524 3.261622 -18.576822 -4.755742 5.8210945 -12.927987 20.977547 5.4013715 -13.32552 -2.0004334 7.900295 7.162429 10.380659 -8.85428 -0.2699569 -5.186219 13.891504 4.4613576 13.272632 1.7373396 -5.500229 2.7756908 -3.961568 -6.252218 4.9169383 -5.088721 1.4668497 -2.693238 3.0544019 -5.0041533 9.978245 9.466566 2.1835682 0.17441607 -9.848677 2.5898483 2.4599404 -6.047363 -8.191671 -1.4835194 -7.791376 -8.783774 9.573962 14.294803 7.7949724 7.1827993 0.8557861 -2.4600153 11.343229 12.224243 1.3506647 0.92106384 -3.4832308 6.6287947 -3.8898451 5.0833955 3.2972746 6.4329724 8.927438 -0.7608299 -5.2975082 -14.74481 -5.628513 3.5180912 -7.3463087 -13.003603 -1.7486832 -6.6855383 2.1076276 -4.944887 -3.5319908 9.756396 0.52579737 -0.5611662 -1.0513269 -1.9512173 13.772326 -6.0481787 -0.47127968 -3.7406867 5.2763643 -5.285948 -3.378397 -6.0978074 11.022229 -1.0688523 1.8593184 -1.5312066 2.7340586 -2.5638707 6.5198865 3.2815607 4.789125 1.2421381 1.4689184 9.223211 -1.8635696 -15.310553 -3.602452 -1.9976833 -1.5223316 -2.587405 0.22986957 0.05043581 4.353516 -4.4081306 -0.5112473 1.6447281 2.9822872 -2.1605875 1.39158 8.323339 10.0327215 -6.918078 16.837568 5.9988275 5.400315 -13.741091 0.66900164 4.8931503 7.854916 -10.901633 -8.675387 -0.84226555 7.121755 -10.942108 0.016939849 -8.321873 2.202374 -4.545934 6.973749 -0.07362718 9.655579 -6.774289 3.9495852 -7.0041065 -8.204682 5.2852182 2.526977 6.5694613	Guanosine 3',5'-bis(diphosphate)(6-) is an organophosphate oxoanion arising from deprotonation of the six diphosphate OH groups of guanosine 3',5'-bis(diphosphate); major species at pH 7.3. It is a conjugate base of a guanosine 3',5'-bis(diphosphate) and a guanosine 3',5'-bis(diphosphate)(5-).
7840	0.49052626 -0.44190404 0.15493926 -0.43628335 0.25877464 0.30096608 -0.33052665 1.0068496 -1.5528324 1.209729 0.8233514 -1.4955833 0.34217978 0.02209234 -0.3891852 -0.62318635 0.76230764 0.111883864 -1.3449739 -0.5720993 -1.4378469 -0.1337668 0.39329576 -1.5196905 -0.21964943 0.2206321 -0.49233714 1.4097755 -0.4657399 -0.873609 -0.10154811 -0.5114094 -0.20576394 0.9665655 0.961882 0.49117014 -0.28579447 1.1030629 -0.030379534 0.69612294 -0.30086952 -1.8249755 -0.12324167 -0.8373721 -1.14208 0.23801403 0.5655495 0.0065208226 0.56625664 0.5136153 0.5923524 0.26245302 0.8050763 1.8489004 -0.38126898 -0.30750844 0.5024352 -0.5949569 -0.31242734 -0.8252203 -0.028034732 -1.0942577 0.7919594 1.3426931 1.079212 0.18637744 0.101924 -1.3555677 0.614635 0.6631892 -0.17131744 -0.52928865 -1.1463962 0.2845852 -0.21816316 -0.030122302 0.79366446 0.7078144 1.2701116 -0.5138327 -0.30847183 -0.09637995 -0.33639044 1.4352822 0.11153533 -0.5248256 0.70907086 0.25217795 1.7703736 -0.47721976 0.69161385 0.5621967 0.20874064 -0.7686409 -0.06812592 0.8169949 0.10752372 -0.20640707 1.4542351 0.68344826 0.52759635 0.52554417 -0.7254562 -0.21720564 -1.0695353 1.1252221 0.40940398 0.5181647 -0.05988826 1.7318811 -1.0026737 0.107699685 -1.1561068 -0.6396929 -0.15278597 0.0664694 -0.11718278 0.8051753 1.4560176 1.0993016 1.1961153 -0.071303524 -0.5812831 -0.20793651 0.4225722 -1.4284785 0.9484454 0.85657406 0.37364554 1.4381076 1.6701142 -1.374758 -1.8921424 1.1530526 1.094241 0.41865999 0.74197227 0.157225 1.8170393 0.563815 -1.1813263 0.047302574 -0.23414934 0.81458974 1.1099024 -1.515609 -0.8104052 1.6005679 -1.2966346 0.44469124 -0.64803195 -0.39108598 -1.5649189 0.54060215 -0.12986174 -0.5375617 0.48079485 0.9370396 1.2298107 0.12370157 -0.9286885 -0.16871563 -1.1712408 -0.97532135 0.40586686 -0.28169498 0.6349373 0.93767303 -0.5832703 0.81184673 0.9212258 1.7912792 0.36262134 -0.3511215 0.20067075 -0.48013175 1.3489376 0.69894975 -1.3833387 -1.2112764 0.76727194 0.43854666 0.14719355 0.20421639 1.6095908 0.3020271 -0.69341743 0.42438203 0.2720602 0.6694739 0.4996348 1.1739051 -0.22114855 -0.08514725 -0.24301454 0.18663098 0.4562771 0.31648293 0.50111425 0.594347 -0.061592817 -0.53648496 0.8806187 0.5177863 -0.29378718 -0.35211796 -0.30467322 -0.22504893 -0.5470536 0.6311186 -1.6821119 0.73310924 0.9281961 -0.57190955 1.3486614 -0.14189187 -0.7012923 -0.7709287 0.42008778 -0.17720646 0.115313984 0.41099396 -0.78569293 0.9728318 -1.921276 0.49169105 -0.38938814 -0.7581815 -0.027988143 -0.40910858 0.5209181 -0.20159934 0.090193525 -0.34199908 0.45701435 0.3628142 1.0538199 0.112319306 -0.3103148 0.1320586 0.58577776 -0.5829649 0.29676467 0.72551954 0.3528074 0.21256125 1.1409479 0.21219838 -1.0977238 0.9608408 0.8952235 0.27463874 0.8640829 0.11622961 -0.042423353 -0.28430617 1.062616 -1.3293955 -0.10334562 -1.0949471 0.4468801 -0.09398872 -0.6379368 -0.9417251 0.24125949 0.31631166 0.14088069 -0.59731495 1.4929606 -0.1169678 0.24208656 -1.3539406 0.7212657 1.3641425 1.1105528 -0.015596576 -0.44872963 0.31217775 0.09946534 -0.890725 -1.5217618 -0.38872537 -1.7163486 -0.36403444 0.97791195 0.0059190392 0.1412529 -1.2899119 0.8028684 0.52482694 1.5305111 0.4906431 1.816223 -1.0248946 0.6377976 -1.7427492 0.42469612 1.0941274 0.65053576 0.69884956	1-bromopropane is a bromoalkane that is propane carrying a bromo substituent at position 1. It has a role as a neurotoxin and a solvent. It is a bromoalkane and a bromohydrocarbon.
10793199	-2.1161423 8.255934 -0.3936642 -4.348285 -2.765938 -18.799 -8.113048 2.9662104 4.8726788 4.3613334 9.371222 -8.971974 -1.5123272 13.372599 8.34091 -4.297176 7.617724 -2.3428533 -23.382475 9.175102 -3.8451452 -11.992089 -4.5779533 -9.093822 -4.427258 -3.3684146 -0.18261567 14.503546 -2.1727376 -6.9049673 1.7244052 -2.6546085 4.0960875 6.7936945 8.670496 3.4549682 -1.2410442 9.153657 3.681431 -2.0472634 -3.7331514 10.367359 -0.4708458 -10.069675 1.4359765 -6.928228 6.7209735 -1.5135554 1.9765397 14.413368 12.435565 -3.3785715 7.503422 6.9563594 6.1716056 0.35498214 -6.865051 -3.8088179 -7.0451274 -1.5187563 -1.5318125 -4.072824 -3.674862 7.189021 -6.274786 2.791293 5.158349 0.20332178 1.8747125 2.9775348 2.2713828 3.0378494 -6.871132 5.128694 -2.8589215 -5.65521 -18.700527 16.414267 8.142384 11.309205 -5.6252265 -8.079073 -1.5414224 3.0894325 3.8122704 -3.360449 2.1476197 -1.6859529 15.83033 -6.7764096 -4.7142215 -7.170954 -0.802041 3.4846847 0.34391406 -2.196116 8.921016 0.37675884 -3.069138 -3.4481878 1.8828254 -9.459645 -12.873171 -4.0247936 6.037484 4.179769 -0.43535745 -11.8321905 3.3249724 4.1794705 -6.141424 -0.8217199 -5.682872 -1.8479003 15.398393 -7.3583107 0.926203 4.0559044 7.6035924 10.984767 6.8613396 0.38566363 -6.297477 -4.0517545 10.806302 -19.433144 14.804224 11.58846 -6.633788 7.9279914 5.8384333 3.2060778 -15.244115 10.475026 20.448158 8.703512 -0.039162025 -3.9699037 11.041178 15.919729 -6.9078436 -3.3134947 -4.3718524 7.236521 20.973518 -16.120626 -3.34823 7.5662217 -11.61147 1.5180441 11.799943 -1.3439656 -20.14153 4.494696 -1.6720073 5.129683 13.229119 5.957248 12.394325 -12.011772 -14.652483 1.3187504 -6.0627103 -6.467404 10.708055 -5.0094767 23.679531 11.733452 -12.689399 -2.3384867 6.6285534 9.843454 9.76838 0.7900317 0.21074611 -3.2231295 11.55227 10.658222 -7.636606 -0.6669458 2.6688066 -0.27810222 -15.260424 -2.7479863 3.5069323 -2.565905 -8.4922695 2.6454206 -0.28117213 0.41108862 9.341172 1.4265702 4.291535 2.64214 -3.085175 -1.1628568 8.64754 -0.92723036 -1.4062339 1.0299985 -1.2246048 -10.136484 3.9932885 11.399137 2.0055 1.1736355 -0.55196667 0.48928502 6.8813667 7.856364 -1.6787502 2.7337294 -2.2150931 -3.978475 3.6612628 7.4185004 -2.6387427 2.6962695 2.9400501 -2.9817963 1.6249788 -6.340259 -9.976265 1.4652678 -9.142278 -2.752259 4.544837 1.1599938 3.7789588 -1.0499815 4.766147 13.240988 2.9328086 -4.94469 -4.176822 2.8188858 3.2129865 0.2551632 -7.1593003 -5.8087893 -0.007801436 -3.214276 -4.4863033 -0.5390211 3.2557745 -3.8097458 5.3635373 -2.1394744 -6.5109806 -0.1332443 2.7617118 7.361425 1.3486445 0.4701213 -3.1747472 3.112446 0.9450271 -10.63586 0.16393557 -5.393004 -3.9762733 -8.39071 -4.3867626 3.4585526 -8.349897 -0.8477401 -3.4888399 3.964929 3.2416575 3.3859277 3.333418 -4.4988694 2.303718 13.126796 17.161205 0.367966 1.663408 1.0301832 4.8914003 2.0012167 -12.145253 -8.2105255 -6.0358925 9.026947 8.077266 -8.34913 4.5789905 -3.8458366 12.529248 2.6228662 6.2468386 0.17045625 17.424248 -4.4339623 4.988226 -14.393954 -0.521342 -4.0837007 4.249369 8.888749	Glycitein 7-O-beta-D-(2'',4'',6''-O-triacetyl)glucopyranoside is a glycosyloxyisoflavone that is the 2'',4'',6''-O-triacetyl- derivative of glycitin. It has a role as a plant metabolite. It is an acetate ester, a hydroxyisoflavone, a methoxyisoflavone, a glycosyloxyisoflavone and a monosaccharide derivative. It derives from a glycitin.
5240	-0.18029283 0.20631114 -0.1698012 -1.7686527 -0.45822483 -1.5396837 0.42559466 1.1205747 -0.52172476 0.46183172 0.6179549 -1.1525015 -0.03586054 -0.20023724 0.4230956 -1.3890117 0.97967863 -0.33977228 -1.7784638 1.3546221 -0.6844278 -1.8796377 -1.0140295 -1.2404335 0.12377342 0.31308392 0.41170698 0.6465077 -0.358623 -1.7236701 -0.25850314 -0.65812206 0.52421165 1.5273367 0.2843069 1.6940719 0.032773223 1.6406856 0.27928007 1.6190393 -1.5935671 -0.068203166 0.27249023 -0.5741298 -0.6732342 0.9566404 0.75970435 -0.09284788 -0.8920265 1.1619494 1.239688 0.8056905 0.89193416 2.097005 0.1927926 0.93594015 0.47919765 0.5220528 0.0041029714 -0.68316007 1.2025796 -1.2113912 0.43248874 0.730572 -1.2439927 0.8204542 0.751422 -0.20587444 -0.087170795 0.6042656 0.94371545 0.06206471 -1.3983738 -0.47715402 -0.9043486 -1.1015713 -0.39302737 0.05633393 1.0154088 1.3572503 -0.6346779 -0.8096682 -0.85017824 0.996168 0.9530631 -0.61869866 -0.67408514 0.9313717 0.7419872 0.47741586 -0.78682333 0.5114334 -0.22923063 1.0954083 0.18252838 0.93223846 0.32618946 -0.0074608773 -0.8353393 0.32128763 0.73620135 -0.81066954 -1.3135709 -0.7997062 -1.0958353 0.0021658167 -0.9810228 0.13969241 -0.080610104 0.72594744 -0.64839727 0.05596251 -1.0177976 -0.2669706 -0.090765156 -0.33980048 0.91320705 1.1578493 -0.3923279 1.5862031 0.7406238 -0.31812015 -0.7643812 -0.28371477 0.6595455 -0.9426632 1.0009332 0.68187296 -0.52358407 0.077788785 1.194871 -0.1296098 -1.7378731 1.0753219 1.5370047 0.7957636 -0.06823133 -0.35669482 3.3183613 0.58961433 -0.8715383 -0.16167593 -0.1250881 0.6537923 2.0766375 -2.7426758 -1.4129976 1.3596038 -0.7765379 0.30829287 0.47588074 -0.7074831 -1.8041952 0.4883112 0.12890899 -0.1324245 2.0129123 0.79728925 1.1936829 -0.26451492 -1.5856942 0.21679537 -0.89882654 -0.69640464 0.32687342 -1.2286714 2.7694013 1.2289776 -1.122497 0.16591617 0.6199552 0.8020208 1.4116712 -0.17180654 -0.053356975 -0.12134068 2.4119842 1.1702689 -1.7112315 -0.67319685 1.0793116 -0.7809581 -1.3702357 0.79117227 0.986663 0.5518942 -1.6092768 1.2431098 -0.16987532 0.4418855 2.15333 0.9098017 0.29622775 -0.25389734 -0.68623 -0.16791567 1.4804279 0.5764615 0.80767065 -0.31715468 -1.436063 -1.2040455 0.45714912 1.571072 -1.427871 -0.8274173 0.6484727 0.44785067 0.4100252 0.77327013 0.07904976 1.3396698 0.5065736 -0.14688478 2.0747557 -0.72011316 -2.0005739 -0.4758854 1.0066748 0.3830232 0.49136525 1.1998763 -1.9090937 1.4883443 -1.5053871 -0.18439403 0.20691353 1.2476848 -0.02811835 0.3201458 0.26002994 0.5928416 -0.8472619 -0.5406387 0.020518962 0.27533746 0.79269135 0.21457815 -1.5032349 -0.24307284 0.38021725 0.041573573 -1.2211962 0.13237223 0.8936093 -0.92048967 0.87211823 0.18155198 -1.6512456 -0.11671047 1.3194009 1.0256662 -0.08264452 0.053431243 -0.7765444 -0.66331196 1.4678705 -0.80324525 0.64202774 -1.1655252 -0.0062713623 -1.4030322 0.41155788 -0.31436077 -0.4938823 0.14308473 1.3527282 0.035123795 1.2690862 -0.8323274 0.23309907 0.30174577 1.1837575 2.0731251 1.058463 0.05296028 -0.99793005 0.21893784 -0.70322967 -0.2979306 -1.5683467 0.2126493 0.13805169 -0.27294737 1.27672 -0.63673556 0.24784967 0.69124407 1.3558128 0.02540882 2.606396 -1.151746 1.5309353 -0.8793839 -0.22734457 -1.8714434 0.15806907 0.119770996 2.5422876 1.3533078	Iodoacetic acid is a haloacetic acid that is acetic acid in which one of the hydrogens of the methyl group is replaced by an iodine atom. It has a role as an alkylating agent. It is an organoiodine compound and a haloacetic acid.
24415	1.7498819 3.5584931 -1.8058931 -5.2106442 1.3857384 -0.63150376 -3.3558402 3.964251 -2.6231046 1.407003 4.727156 -4.0903125 2.2021449 3.3294168 1.2105283 -3.793992 3.1465323 -0.7435184 -6.3905396 3.0429838 -2.5328856 -4.204873 -1.2487931 -3.932363 0.7869813 1.3123235 2.1318798 3.8967154 -2.297065 -5.8747673 0.71058905 -1.2627246 1.2121577 4.5011344 0.6666306 5.246625 0.9609364 4.257085 -0.3340625 2.2124095 -1.2390263 1.0749078 1.823368 -3.8800333 -2.735852 -0.024549931 3.7154608 -1.4436551 0.21153452 4.430942 3.698766 -0.0008431971 1.7526537 3.5932782 0.07031742 -1.6312784 1.3694358 -2.2116852 -2.4115908 -1.1164523 0.8632999 0.07803851 2.1874845 0.6098888 -1.5229528 1.6590201 0.090094075 2.094069 -0.7951086 1.1471646 1.2345381 1.5257742 -3.685872 -0.5168487 -1.5446585 -0.16695043 -2.4837337 0.94691545 4.379309 4.2759066 -1.5736163 -2.5537078 -0.34506065 3.1833231 -0.22744587 -1.2304492 -0.037267506 -0.8029902 4.6553006 -2.2882524 -1.6942991 -0.10039917 -0.03703301 2.7336001 1.1966413 2.4918356 1.4663543 0.93345934 -2.20097 1.5509944 -1.022751 -3.0883722 -3.901368 -0.4504366 1.366764 -0.40749604 -0.28533173 -4.2972836 1.130391 2.6528056 -4.198569 -1.3116761 -3.3496532 -1.5794945 2.7051492 -2.581022 2.984474 2.1194057 -1.148375 4.3640895 2.2272563 -0.74486136 -1.6986902 -1.4127175 4.702375 -5.6081033 5.0452156 2.3990786 0.17356187 3.6952195 5.060644 0.695506 -4.7642293 3.3161306 3.8102999 0.07429295 -0.7969376 -0.54211795 5.6191683 5.545981 -0.94790757 -2.0712175 -1.9153877 2.1951523 5.7374372 -6.4530287 -2.145943 3.8930683 -5.1761074 0.7773239 3.3897433 -1.6352216 -6.4229646 1.4593105 -1.4967018 -1.6864328 3.108497 2.0997708 1.9099755 -5.001403 -3.6295123 -1.0448346 -5.6139355 -2.7598765 4.2659616 -2.4103649 4.236656 4.623041 -3.4707217 -0.91735435 -0.4293879 0.9013094 3.5759842 -0.2906106 0.6885966 -2.5485377 5.1290736 4.302279 -4.4744225 -2.3204026 5.1477227 0.44169044 -2.1903622 1.7660786 2.4531326 1.7691472 -3.633458 1.7688162 -1.4972643 1.8730314 3.4831548 0.7101356 -1.1858841 -2.1243782 -2.5961094 -1.8156419 -0.39681268 0.031700194 0.9586285 -1.0995995 -0.91649926 -4.7822247 0.7367326 2.2309244 -1.8656285 0.10064705 0.41490334 -0.30620518 2.9454615 2.5782554 -1.4476243 4.33593 1.3147054 0.9698329 2.209782 0.88784856 -3.63182 1.4324092 -0.11269903 -1.426587 1.0760511 -0.8190894 -5.214348 0.074136555 -4.7266383 0.8125046 3.8624358 -0.9371914 -1.0224901 -1.9705784 0.28069413 4.795437 -1.8738286 -3.522525 -1.0667449 0.77827173 -0.10840857 0.6497245 0.60868925 -0.20532246 2.1790397 -1.76709 -1.3111365 -0.2910831 -0.34268057 -2.0304966 2.778913 -0.1623609 -2.9540057 2.931141 1.7536095 4.103838 2.8701375 -1.1123178 -2.760731 -1.2779999 3.8071842 -1.3703011 0.77732956 -4.970986 0.47538134 -1.8918617 -3.3392475 2.157917 -2.7480054 0.56543964 0.24561453 1.0612596 1.0789781 0.8938434 0.88719386 -0.49363798 2.0550287 3.2695315 4.180308 -4.2964044 0.87733406 3.2625504 1.5550705 0.71762365 -4.632927 -2.9204848 -1.5142651 3.4090855 3.6080341 -1.2504911 1.8161851 0.95910215 3.7221868 -1.0844938 3.1873028 -0.68186754 4.980466 -2.868226 -0.3693509 -5.736478 0.7251905 1.5288196 -0.6467894 2.714653	Monoethylglycinexylidide is amino acid amide formed from 2,6-dimethylaniline and N-ethylglycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function. It has a role as a drug metabolite.
6440940	2.6526272 3.4634244 -2.5726864 -2.1153157 -4.341189 -3.6432142 -3.690443 -0.6883447 -0.73582894 3.91341 3.1118464 -2.401448 1.0623076 6.3930397 1.0758198 -0.80883884 5.3814483 -1.7049812 -6.11117 3.6655061 -2.2438312 -4.493841 -4.455381 -3.4393039 -4.631872 -0.038273245 1.799546 9.487417 -0.26068217 -3.864916 -0.3941237 0.8606241 0.31807768 4.3665032 6.9678984 0.7804626 0.62186867 2.7185695 -0.22533385 0.58474195 -2.9784014 2.717577 5.326777 -1.5852234 -1.1964588 -2.590679 1.7312659 -1.3683736 -0.86129403 3.4265742 5.014389 -2.2071857 1.5259123 0.94263905 2.327591 3.0235388 -1.2437912 1.2573459 -0.9372268 -0.17703001 1.586299 -2.2346911 -1.562818 5.400461 -3.2503603 2.2227414 1.4463212 2.2097852 2.5331094 -1.8434902 0.65407884 4.326899 -4.5463233 -1.7910192 0.16212554 -3.3082197 -4.6944723 5.6782837 3.2023053 3.097864 -3.7519193 -1.8224835 0.49852696 5.170598 2.6012416 -4.965548 1.3308598 -3.546677 7.036708 -3.2143483 -0.072105415 -1.0689296 -0.10856584 2.4958184 -2.545499 2.0889003 0.5038606 -0.6641765 -2.204788 -1.4623044 3.6631875 -6.515595 -5.8206944 -1.0999074 3.2340395 1.7147274 -3.5332649 -3.310135 -3.057859 4.0650454 -1.3878363 1.0490165 -0.3699643 -2.4831104 2.8335743 -4.9723268 0.5789975 2.2032905 3.3783145 4.9405103 -0.28620034 1.2501351 0.15118362 -1.298006 2.701929 -6.5735354 7.3627687 2.584249 -2.7513673 4.3460417 3.3472717 1.0909086 -8.803843 3.5028555 6.634887 1.3541194 2.2906218 1.9678804 7.417761 5.302013 -2.289368 0.19034588 -1.8481854 3.5419364 1.9797907 -5.550056 -3.9765549 4.447768 -3.0345526 0.6701267 -2.764582 -0.932439 -5.8662705 2.8943532 3.1702142 -2.517462 4.360925 3.3768256 3.5675745 -3.9744148 -6.501994 1.8113632 -2.4544828 -2.4636314 -4.4761295 -2.9437716 6.4398146 3.9615717 -3.436721 -0.5548925 -1.4363345 2.8055887 1.9153768 1.8993293 -2.7202406 -2.3457034 1.0892051 5.430918 -0.37676972 1.0281837 1.0699573 1.3680631 -4.963266 -0.21416393 0.9380436 -1.8194933 -3.8622713 0.5762381 0.40321574 1.1646783 4.3728037 3.7583792 3.5940483 -2.8279755 1.1738088 1.0484364 4.2913303 -1.3303428 2.0933065 2.9413133 1.4706706 0.23289567 1.8101654 4.5711164 0.85986996 1.2811291 1.8809152 -1.7195067 1.5965636 2.9528124 0.9024551 0.6324549 0.45422506 -2.3521333 3.7597373 1.7131696 0.083809 -2.1140466 0.35284737 1.3243572 2.3062623 -1.1330761 -2.749642 1.554086 -2.4458857 -1.003752 -0.94889665 0.19288675 -1.2590706 2.147925 0.33793408 0.55755115 2.2607007 -1.4159868 1.0334175 0.8471959 -0.13495171 -0.17871982 -1.9550829 -3.5733082 -2.7081738 -1.2193884 -2.7833657 0.5995604 -2.8843179 -1.5717053 0.51750106 1.7157222 -2.7062657 -3.254346 2.1408968 1.4026135 0.0029639304 2.8972604 -0.10971804 2.5210469 2.8770282 -1.856128 0.038033612 -0.45872113 -3.7503679 -0.85437644 -3.6953175 -1.9645438 -5.917622 -0.20716241 1.3313746 -0.50603235 2.317707 0.28778765 -2.5117245 -1.5175505 -0.09494279 3.8041468 1.8342197 -2.834454 -1.4831916 -0.03421662 -1.245479 -2.8574586 -7.447053 0.0021643713 0.19981186 0.79087394 -0.6225803 -4.535721 -4.787348 -0.40640152 4.427253 2.9964788 1.261245 -1.2608202 5.2567096 -0.8480178 -1.4453486 -6.6146727 1.8345048 -0.6115182 0.13066933 4.0050344	Valerenic acid is a monocarboxylic acid that is 2-methylprop-2-enoic acid which is substituted at position 3 by a 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl group. A bicyclic sesquiterpenoid constituent of the essential oil of the Valerian plant. It has a role as a sedative, a GABA modulator, a plant metabolite and a volatile oil component. It is a sesquiterpenoid, a carbobicyclic compound and a monocarboxylic acid. It is a conjugate acid of a valerenate.
5200225	0.98471 2.372254 -2.54437 1.3891537 -1.1720818 0.049610883 -1.7444758 -0.25560632 -1.3832448 0.85719454 0.17685904 -2.0401487 -1.0089684 1.1229314 -1.8409662 1.4051116 1.7034903 1.1067206 -2.09402 1.4283344 -2.3100414 -0.87994695 -1.7862214 -0.9018983 -1.6049153 1.4359361 -0.56121945 2.2145712 -0.61560893 -0.1102124 0.42723942 0.5505092 1.5369569 2.5298138 2.8721957 -0.6815932 -1.8847924 -1.0268426 -0.76648474 -0.1708362 -1.4037887 0.728667 1.0739987 0.47630256 -0.9701081 -0.287777 0.30559754 0.2204883 -1.0766621 0.684882 0.6151811 -0.5037971 0.3412816 0.1889931 -0.5062584 1.3577576 0.18614212 0.88494986 -1.9466084 -0.5804287 0.7935871 0.009578541 0.30358756 1.9928187 -0.9234694 0.08683407 0.93949306 3.0465012 0.124621615 -0.82775795 -0.2633703 2.5566363 -1.6902542 -2.1961234 1.6898358 -2.2391136 -0.5748044 3.5486474 2.7054489 1.8696902 -1.2801695 -2.2728705 -0.17290007 3.088929 1.5655316 -1.7762164 1.2340093 -1.0885746 4.757024 -2.5119755 0.53639853 -1.143205 -1.4323952 1.320842 -2.8348923 2.6871312 -1.0652633 -1.2179135 -1.0438406 -0.0114622265 0.9568328 -2.5371547 -3.4184175 -0.47333568 4.0820374 -0.2940556 -0.7819717 -0.93303096 -1.6414654 3.1736386 -1.6708076 -0.7384256 -0.15732563 0.3797667 3.740165 -2.2985072 0.5860953 -0.41331723 2.11304 2.3546658 -0.31429595 -0.47740936 -4.0281677 -1.1976438 2.5575762 -2.7323365 4.799589 1.050372 -0.20605573 2.7636988 2.414336 -0.2505274 -3.5785491 2.6400926 4.7282987 0.12328056 2.7633233 0.44584298 1.0674961 2.4739873 0.21336162 -1.5584705 0.6716435 3.1999722 1.3068849 0.80833185 -1.936146 3.7825863 -1.1456277 0.09101762 -0.40374628 0.6885191 -2.400881 -0.5049631 -0.19213845 -1.2127899 3.9309545 0.20911196 0.9708539 -2.001349 -1.3209432 -0.22562584 -4.877783 -0.4049255 -0.6036057 -2.633383 3.6508996 1.3053937 -0.39062133 -2.3589742 -2.0253136 0.25067177 1.9978548 -1.9253273 0.12345879 -0.6667548 -0.9357137 2.1513252 -0.33211738 0.954816 -0.42993262 0.47687927 -1.6513108 -1.0624093 2.7323666 -1.1798851 1.2749219 -0.4524226 1.4965053 -0.31493813 2.4038408 2.1646147 2.3823879 -1.2107435 -2.3537188 1.5949612 0.6551082 -0.28357148 -0.318006 0.2524084 0.6327634 -2.2102745 1.8649147 2.171347 1.5811819 2.1904705 0.34316117 -0.56496567 -0.6426344 1.9890752 1.1446453 0.6905543 0.38736832 0.26676184 2.821102 0.79668236 0.95606905 -2.2066982 -2.0608041 0.21387479 2.5093622 -3.0555325 -1.0003114 -0.8471371 -1.6106985 -2.4643188 -0.80460083 -2.5753748 -1.1459155 0.40584838 -2.3756652 -0.18257466 1.6118765 0.41173664 0.15551192 1.1865246 1.0687854 0.6572087 1.3700813 -1.205059 -0.4919498 -3.3644044 -2.1513178 1.2203891 -1.9337898 -1.1629705 1.3567182 0.98326683 -0.4757467 0.19850063 2.5698323 0.81059045 0.12768887 1.9814639 -1.616416 2.6411862 2.2553327 -3.8353398 0.7447687 -0.8498396 -2.9480774 -0.28894687 -2.5880992 0.46593916 -2.4152403 -1.4222246 0.3744954 0.49858692 2.5932102 1.828454 0.10993356 -0.22928932 -1.1152585 0.55142725 1.9591175 -1.9782691 -0.36342552 -1.2877853 -1.229655 -1.6721213 -2.721602 -2.8713741 -1.0983796 0.70769596 1.1059116 -3.4064198 -1.9066414 -0.122089416 2.121269 0.12063733 0.03467431 -2.5974326 2.9935617 -0.14741458 0.22080514 -2.5500548 1.3047719 -1.1379781 -1.2849522 1.1618063	3-aminopiperidine-2-one is a delta-lactam that is 2-piperidone substituted at position 3 by an amino group. It has a role as a human metabolite. It is a member of piperidones, a primary amino compound and a delta-lactam.
54724815	5.2726517 8.050267 0.29233083 -6.246876 -4.2133613 -9.037846 -8.612774 1.5293589 -9.245345 7.6265316 14.399023 -4.9215393 8.483265 4.7468224 5.3479424 -6.8726234 7.340812 0.9647932 -13.6283655 6.2599 -0.7701787 -4.3700957 -1.7581519 -8.3099785 -7.125335 -2.9064016 6.785903 12.736906 -3.8646252 -8.562317 -2.6072416 -0.72271377 -1.7403806 3.946372 10.806968 6.849395 3.5681338 1.5152606 5.4793544 1.3831209 1.7344395 2.4625473 0.91877455 -2.8008833 -1.7539653 2.627387 2.0636601 -2.8292346 -2.0935605 -1.6413224 9.206141 2.6818156 0.34728515 4.5792246 -2.442401 -1.1159894 -5.226298 -1.221726 0.3208325 -4.067867 1.8766211 -0.5918309 -1.820303 6.5800753 -2.161395 4.4967914 2.218122 -0.026897982 4.8613043 -5.350651 7.1620655 2.6567688 -8.708977 -0.42631304 -4.139111 -1.1594731 -10.637667 8.145348 4.184272 8.737037 -2.1777716 -0.64909136 -0.52995247 8.8820305 0.8775555 -3.3497906 -6.3378687 -6.1311755 8.358421 -0.93209445 1.5308714 -1.7946603 5.5957355 3.281 -1.3141658 0.46056485 0.051948883 -2.3252478 -5.851571 -0.052421108 3.4645991 -3.6249063 -5.5955787 -3.5171363 -1.1585009 5.4804273 -1.437527 -3.7018209 3.152897 2.3921173 -0.9872743 -3.0630972 -11.122256 -7.069265 1.3425074 -2.9421737 -3.2628222 8.388317 2.7181091 8.285764 6.5646963 -3.695587 6.9115663 0.4708195 8.45832 -13.2421875 7.738978 6.398566 -1.7292987 4.6551347 4.6460485 -1.6401188 -9.485088 5.5102344 5.8694754 -1.8494514 -2.079346 -3.2469459 9.893608 7.545164 -1.0600928 1.3811727 0.9244561 3.7707725 9.824802 -15.35631 -5.3115892 4.813653 -4.6974173 -1.7723278 -0.38254157 -3.8028586 -10.04215 5.6069927 4.7850714 -3.5329883 -2.326065 5.0226803 9.243228 -5.7652054 -8.57867 5.662349 1.6827072 -3.465376 7.301481 -0.9802522 7.7496257 12.247326 -5.5412703 -0.21571125 -1.386176 9.070901 1.284924 5.3652496 -1.4735212 0.42670456 10.2661915 3.1754415 -4.3880696 -1.4929051 7.3885202 -1.1310483 -9.829776 -2.6694415 2.198926 1.5347699 -11.658588 1.126155 -3.2358494 0.6904172 6.011279 5.1159635 4.402957 -5.288221 3.9255965 4.1600876 12.17768 -2.028335 5.3084874 3.5338078 3.5521193 -0.2321323 0.5431002 1.62819 -1.0174124 -2.9569616 4.125574 -5.9334216 7.469158 -0.77770054 -1.2088169 6.483795 6.350903 -3.2323089 7.8564076 -2.5321875 0.065167405 -3.0815675 3.9650178 -0.47950715 2.1606061 4.9157524 -7.2835217 0.34894082 -8.284309 6.09524 -0.56432545 0.86096853 0.31275445 2.5214193 3.913313 8.340883 2.256568 -3.18307 -0.38827315 -3.2176843 -4.837618 -5.427548 -5.2981853 -9.021682 -3.2793941 -0.7629355 -1.2409484 -3.5287118 -3.728098 4.0102935 -2.526076 0.85075 -5.9820514 5.078822 3.1433544 5.0878444 3.413681 -1.2944919 -0.7198043 -3.1463444 5.531737 -0.5704127 -3.7582858 -6.85243 0.12005441 -6.804711 -6.6236105 -1.724093 -4.7990327 3.6075497 7.182092 2.0997982 4.2522616 0.56609696 -2.8510282 -4.0923276 3.3453698 6.652602 0.44196624 1.9379122 0.9933591 8.208793 2.9450111 -1.4003496 -12.583808 5.6434054 -7.1256523 5.0846496 3.395727 1.4164935 4.4864025 -0.25924653 5.4429903 4.9323773 5.622283 3.131582 2.092426 -0.61210436 -0.18357122 -2.5241003 -0.7571392 3.0000985 3.9146252 5.35389	Asperrubrol is a methyl ester derived from (2Z,4E,6E,8E,10E,12E)-3-hydroxy-2,12-dimethyl-13-phenyltrideca-2,4,6,8,10,12-hexaenoic acid. Originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a methyl ester, an enoate ester and an enol.
24802254	0.3144703 5.409175 2.1833544 -3.3713558 -4.147891 -8.042509 -2.141543 1.1471317 -1.2753392 1.6129153 4.4556646 -4.950304 -0.87181026 -0.11028554 -1.418406 -0.47881067 -1.2216614 -0.49485353 -7.2966094 2.818314 -5.2866216 -6.054307 -2.4478223 -4.5134125 -3.1618094 2.2018917 2.5171072 3.5529106 -1.8636318 -4.6229234 -0.7467094 -4.372021 -0.651024 2.7732131 3.499812 4.1203356 -1.5409007 3.2743123 -2.0271094 5.903988 -3.5831082 -0.76831275 -0.5246715 -0.9478449 -2.049747 2.1394827 0.16798489 1.796216 -2.93228 3.189622 4.9896784 1.2582455 0.93410885 1.7622344 3.487648 0.61079687 1.7060642 1.8024098 -1.001631 -0.7904734 -0.50616914 -3.4730976 2.2031808 3.0848289 -1.5568429 0.9286363 3.3878014 0.7047469 -0.7816838 0.7451072 2.059021 4.6639085 -2.8459992 -0.09993979 -3.2377737 -1.347302 -3.094771 -0.01153969 -0.17328784 3.015939 -3.3251932 -4.203812 -0.63178813 1.2252295 1.8301636 -4.033723 1.9723631 3.8333545 3.6955376 1.1053956 -0.2710184 -2.0551364 -0.58817905 2.2008207 0.06691414 3.6281872 1.1389533 0.014504179 -3.1594715 0.45373863 3.5667784 -0.14539395 -3.8773365 -4.2865987 -0.3228644 -3.0996213 -3.718274 2.909687 -0.3861035 1.4638664 -0.91588277 -3.8210099 -1.9995036 0.19537684 3.3990006 -1.2159668 -1.1100553 1.8172313 2.3650377 2.4894302 1.9884853 0.6800537 -4.736592 -1.0029652 0.41806212 -2.3138402 4.1323323 6.6703305 -1.2717652 0.59545267 3.32626 2.0040293 -4.6796966 2.5034914 4.9525046 -0.28378424 -0.15908583 -0.72610015 7.7354636 -0.39126986 -2.0874815 -0.52016455 -0.22862422 4.226284 5.9880457 -6.7647786 -0.73572487 2.189481 0.4461218 0.64904 0.44893935 0.9357486 -5.28977 -0.21650076 2.4336495 1.7266616 5.2550993 2.6778708 3.1527338 -0.6058652 -4.5445313 1.3277384 -0.65761936 -3.8004527 0.6688937 -2.0652008 6.3729086 0.11137664 -2.4410794 1.7145034 -0.9390754 3.983345 1.8892646 -1.271773 -2.0857291 0.10338046 6.68974 6.1055284 -2.1833205 -6.0939226 0.3604939 -0.8970715 -5.329613 2.043951 1.0046692 -0.64654505 -1.1089578 0.48765382 2.7229457 2.2988634 2.9120095 5.2340975 1.8401287 -1.256895 -0.6209491 2.0559173 3.2243545 1.527898 -0.9406525 -1.723974 -1.9879224 1.4190247 2.546156 2.4414928 2.564949 -0.7611402 0.77941996 1.3703396 3.274736 2.0114734 3.1920633 -1.4027479 -0.6354364 0.967891 1.0483396 1.557815 -3.7395737 -0.31613183 3.4091039 -0.6770637 -0.7968272 1.6598887 -0.95462155 2.7245784 -5.6706533 -0.55556536 -1.2726579 2.4008052 -3.6733522 2.9265394 0.72214925 2.8010926 -2.3318243 0.033568546 2.6663835 -3.0470173 1.4924827 -1.4238592 -2.3439233 -1.974418 0.4513838 0.11224096 0.17120995 -0.6868288 4.640417 -0.9442916 -2.2082748 0.65363306 -1.7362738 1.5191634 4.416165 2.0309803 -1.1520498 3.4173405 -0.5024227 -0.8511713 2.0079405 -2.1877375 0.4914296 2.0126882 1.507633 -4.011185 0.26825225 -1.140317 -0.034016192 1.4897422 2.3704321 0.28541216 3.938008 -4.599135 1.0084162 0.04639949 -1.423072 1.9163125 6.355532 4.471159 0.1888272 -3.2791822 -1.153978 -0.0406487 -1.2038599 0.43968853 -0.80690104 0.70060545 5.6265574 -1.1533152 -1.7162482 0.9639079 3.5687954 1.8006321 5.0093646 -0.24280071 5.1447744 -5.1572967 -1.5005931 -5.2977524 -2.0636885 0.75814193 4.969889 2.191712	5-dehydro-D-gluconate is a carbohydrate acid anion that is the conjugate base of 5-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a 5-dehydro-D-gluconic acid.
23666112	-1.6441538 0.5278425 1.260176 -11.464608 -1.4249055 -9.825313 -1.0854652 5.318892 -2.9101412 -0.73379344 8.150038 -9.815462 -0.5510657 8.582882 5.0410147 -3.9753067 1.1609579 -0.315065 -13.659353 9.402551 -9.319527 -10.887863 -6.623305 -7.416978 2.7041478 2.7438517 -0.062904544 4.9444313 -1.170838 -2.731721 2.3638437 -3.915854 4.5652275 0.6830215 -0.070131175 4.3478255 0.6439942 2.6155815 1.5725086 3.785791 -5.6101213 -4.5463448 -4.395729 -6.1793737 5.703593 1.9121987 8.279491 -5.1697745 -3.4067652 7.850814 10.217791 2.7889953 2.834132 9.332244 0.80226773 3.725585 -0.45991117 -0.98794353 -5.0372267 -1.6329255 -1.3337212 -3.6116266 -0.8535404 0.33368808 -2.517093 5.00344 3.7153318 -0.9469738 -3.40092 7.4617696 5.0996003 -2.1405807 -7.561767 -3.0804322 -9.883135 -4.3662906 -2.9619389 3.893322 8.793067 7.658789 -4.626518 -2.6689599 -2.6818478 -2.733497 5.4706783 -2.0910976 1.88313 3.0692961 8.057714 2.5484972 -3.6812575 -3.494244 -4.407654 1.2425839 0.16593298 5.2539616 4.565706 2.0799854 -6.6239977 4.0768867 8.151266 -5.734346 -8.679193 -4.475265 -1.0981535 -2.5003388 0.999108 -1.046585 1.6718265 -0.30408245 -2.7629313 -2.6138952 -4.1847525 3.4160693 5.082292 -3.0422468 4.7455106 0.32924083 3.484543 6.3055267 6.2690506 -4.3864427 -7.4452686 -0.15041904 6.0487537 -5.5240426 5.6569347 6.171618 -4.166678 -2.7361145 9.0269165 1.0165613 -11.81466 5.2101884 12.350772 7.4597325 -1.5631707 -7.253241 9.03986 3.1309574 -4.578851 -1.2925587 -2.4489014 4.1147566 13.165144 -13.345551 0.2133759 3.5450637 -4.220993 1.4826719 6.387322 -2.51694 -14.343293 0.71962285 -3.0342853 1.984052 12.342666 1.2858828 -4.525967 -3.194553 -2.1323996 1.4002974 -3.9576008 -5.3628187 9.027517 -9.79804 13.057875 4.7171535 -0.39902207 -2.3844388 0.34941885 2.1599274 8.447668 -5.841428 1.6874758 -2.8814645 9.339795 0.5582456 -8.168405 -1.8528801 7.101088 -0.5912805 -6.5766263 -2.016056 4.424461 -2.799366 -5.9987674 9.41746 1.2281071 1.7595243 6.190239 1.2871157 0.6414874 -1.1861441 -9.838357 -3.5185878 -0.7467574 -1.4523046 -0.57018864 -3.4640841 -2.7105277 -12.587689 4.320638 2.007992 -4.093202 -3.5961452 -1.5927387 1.1463251 2.8132997 3.4277735 -2.9540555 8.0237665 1.8651283 8.380669 6.0190034 -0.6410508 -7.071612 6.2073073 0.13746823 0.49729767 4.7638764 -3.2635727 -8.9044695 3.849434 -9.51889 -3.1146123 8.792633 -3.7319744 1.6436362 -3.7186842 2.895528 12.01564 -0.77158165 -4.3086247 0.6206949 -0.9336491 -1.1841655 0.1389809 -0.25744742 1.8562926 3.564107 -4.9096103 -4.9708233 -2.276336 7.7884116 -1.0330787 3.4841955 0.57351065 -5.834607 2.9072556 -0.355761 10.376212 6.735873 2.3359292 -10.552725 -2.656208 4.5550714 -10.798084 10.886775 -3.7149694 -2.6255386 -7.114079 4.380266 0.8882221 -3.5429878 1.8966194 4.5843935 4.446062 5.696701 2.1948838 6.304612 -1.3417786 2.4519897 11.44385 13.27701 -4.941277 4.190125 3.574791 -0.7988579 -0.26893985 -8.953148 -6.9601035 -12.531396 4.9861517 11.0716915 -4.593042 5.7198925 2.3781645 6.040284 -0.76703477 8.431578 -2.0778298 7.414293 -5.9421153 0.7939535 -6.6665626 0.4069793 2.288283 7.73813 4.03018	Levothyroxine sodium anhydrous is the sodium salt of L-thyroxine. It is used as replacement therapy in the treatment of hypothyroidism. It contains a L-thyroxine(1-).
46926222	-1.6060945 7.6522117 3.851755 -1.3724447 0.6022606 -19.816837 2.80395 2.127408 10.907565 6.078374 3.0409346 -5.058226 -7.739308 3.1539779 3.868737 -4.1432877 4.1576233 -8.416385 -21.236763 10.411081 -7.629903 -16.81618 -12.803937 -5.323957 -9.01893 2.1633112 3.603438 6.487529 -0.052740477 -7.9261928 1.2310895 -2.8800774 3.022409 8.864775 15.217988 2.3536131 -3.8294923 10.655613 2.601745 0.9692435 -10.362784 5.513809 -1.5951684 -0.51307255 -4.9595695 1.1420175 1.2388957 5.519439 -2.7480006 16.785126 10.523669 -3.7391574 11.012734 4.2187557 16.495174 -1.6901008 -3.1456707 8.439383 -5.3925734 -3.6194181 6.8450933 -7.0058055 2.960113 5.552834 -5.937065 2.203857 6.3403015 2.8971884 1.2459031 -6.455607 1.5989642 5.0007954 -13.700937 3.155315 -1.0618551 -5.4477215 -18.494286 8.708838 0.75385135 2.1460557 -10.37716 -8.95653 -6.6639824 1.9647154 4.8688745 -3.4141402 10.000592 3.958756 9.199754 -1.7866843 -2.663006 1.1246197 0.8425125 5.037768 -4.5835333 -1.9511389 12.214509 1.1100471 1.0717058 -3.365459 10.775809 0.53023493 -13.935793 -1.6717939 5.1604414 1.0481632 -2.4065304 -0.8753833 3.5335984 7.9141254 -9.572047 3.7556415 1.0358553 -0.47023147 14.871618 -7.3544674 -3.22104 4.0142407 10.105552 7.6767473 9.982997 2.0477304 -13.083371 -3.3495026 8.223514 -18.12851 17.949154 10.169392 -9.584102 9.925219 1.8095323 6.033529 -14.727537 17.371014 20.027288 3.275728 6.3731446 -3.5105164 18.552586 13.047983 -4.9000235 -1.1363055 1.7015195 6.4558787 21.570261 -10.425719 -5.37763 18.118572 -11.923264 1.477719 7.8308816 4.403431 -11.978402 2.8502572 1.7372655 4.510086 17.733208 11.080421 19.678865 -4.257901 -18.373592 1.5276208 -11.288843 -1.7877882 5.97591 -5.0139527 24.765472 8.199069 -14.567287 0.31954348 8.806475 12.094124 9.2552595 -1.7487001 -3.4223542 -1.5515015 16.230042 14.428082 -0.32274023 -3.2334194 -9.018063 2.538206 -9.63454 -0.038286276 0.6953858 -2.938473 1.9177862 -6.6961994 4.149507 -0.16847718 7.2212753 6.9090056 3.6615334 5.275881 -0.8724919 5.9958534 3.3795073 0.8940836 -0.07904866 1.8380644 -3.8253043 -3.666723 6.183218 13.961118 4.771065 0.4833762 0.21674076 1.2638667 1.9010061 8.548968 1.5907017 -3.0142717 -6.1836066 -2.4364278 -4.9535217 7.7229385 -2.6888576 0.4690314 7.4484587 -3.2385864 -2.4723492 0.4499727 -3.5588834 9.572521 -4.943076 -9.474608 -8.070539 3.490372 1.8216177 5.050834 -1.4037571 3.8463967 0.48010474 0.76134515 -1.2547216 1.3477889 9.950069 -2.808663 -11.828309 -5.9696627 -0.6002448 0.4550234 -0.21060368 -4.8037148 9.075404 1.4008863 1.7923952 -5.356201 -2.079141 -1.7950088 4.226506 3.1757534 -4.309359 4.7676654 3.940039 7.7721686 0.33498043 -13.8773365 -4.9957376 2.4886227 -4.3087835 -5.868019 2.197271 -2.3836794 2.9884784 -3.5660532 5.231539 5.9492335 10.496342 -3.6026692 1.3352826 1.7042266 4.869298 0.0057143867 14.692291 12.651 -1.5566279 -8.989297 7.0232825 7.4661245 0.6151813 -3.014686 1.0327618 0.44882357 9.362508 -10.019201 -3.5023963 -3.6316874 10.290226 2.3193703 8.975347 -6.321311 15.6525545 -3.082704 4.156091 -15.072087 -4.820353 -1.0598087 8.8527565 5.5246162	Diacetylchitobiose-6'-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of diacetylchitobiose-6-phosphate; major species at pH 7.3. It is a conjugate base of a diacetylchitobiose-6'-phosphate.
71464655	-2.5798297 3.68027 -2.8263679 -3.5277076 0.49681297 -4.992657 -1.0403614 4.5624294 -2.507797 1.3696995 2.5642354 -7.966389 1.4195266 4.773033 1.5113523 -2.18964 -1.1482449 -0.075874835 -10.480522 4.8521523 -6.4359946 -4.644597 -3.3988853 -5.934451 -2.7959976 2.9406586 -0.35160404 3.235116 -1.8172616 -7.3417735 0.9438925 -0.62877274 1.4608831 5.9047294 4.5740657 3.5616193 -1.1359335 5.9694986 1.1882231 3.5018604 -2.3724346 -0.95543313 -1.1774642 -2.4741664 -5.5828094 0.84163135 1.534175 -0.1521451 -0.91678774 3.6987891 3.355004 -0.8643393 1.4823421 3.0558333 3.3440793 -0.65337807 1.8519968 -1.2867687 -2.0673823 -2.6440012 -4.3923492 -3.3663795 4.6993456 7.5893164 -5.0605884 3.7392557 1.1161551 0.35574725 -0.014604202 0.68123007 0.49401882 3.2872765 -5.329359 -0.916705 -3.4296772 0.14970978 -2.7405975 1.6799371 2.5483885 6.216254 -3.5823402 -1.5079535 1.3391424 4.0918837 2.244115 -1.4657625 2.7277417 3.1627507 3.3295293 -0.2798504 -2.5297937 0.027459413 -0.6951255 0.650465 -0.9740548 1.8097074 -0.5982033 -0.46789497 -1.7138454 -0.15094234 1.6815592 -0.35612077 -2.7077897 -2.7785456 -0.41646588 -0.8088419 0.27415386 -0.26432616 -1.8014913 1.9813228 -3.110453 -3.213788 -5.8431783 -2.5107396 1.8886006 -1.5748842 3.9955027 4.3669786 2.5746863 5.6591597 3.1952944 0.92574066 -6.538409 -0.28504503 2.987055 -5.418911 8.527847 6.2936063 -0.19827664 0.65332407 8.172794 0.2672401 -7.2437925 4.1256585 7.3046603 1.145807 -0.63794255 -1.670112 10.211073 1.1543756 -2.6121495 0.32180488 1.4472113 4.703169 7.049022 -7.4969788 -0.82757866 3.5333307 -6.2171135 2.3283617 2.8163502 -1.6602767 -10.01259 1.83796 -0.65658575 -1.0727533 6.438176 2.7061634 4.600356 -3.6293821 -3.7346368 2.3937314 -4.1926246 -4.3808312 0.97928524 -6.638374 9.193615 4.9468703 -0.8166308 1.6914464 -0.9788451 2.0470119 3.7632625 0.29304293 0.6355156 -3.6273122 8.600087 3.4697406 -5.949056 -6.2553186 4.7630715 -2.9792979 -4.8167696 -0.46162412 7.5149174 0.16658457 -4.7869325 2.3698905 1.8384204 1.1138184 9.724916 5.63586 1.2498033 -4.195485 -1.6933311 -0.37268162 -0.14519571 0.20882627 1.0184926 -2.0909243 -1.3051038 -2.8305738 2.2563033 1.1889741 -0.38286155 0.5276107 2.449782 0.40273044 4.6231136 3.4001532 1.5759329 3.9382043 2.8734765 1.5230742 4.9704595 2.6462712 -3.0492191 3.1937644 2.7690926 -0.5184535 -1.9219265 -2.9951844 -5.0053215 1.8957765 -8.451526 -0.76071405 -1.158854 -0.9594303 -2.7448673 0.63090533 -0.2678128 5.2365813 -3.3009124 -3.4560266 2.233571 2.3916283 2.1473637 -0.32911247 0.20947757 0.25487146 1.151003 -1.1410555 -1.1352437 -0.38642344 0.60072035 -3.0308428 0.7245825 -0.6622523 -3.3780172 0.6119736 5.5239367 2.0618427 0.18960017 4.4229984 -3.011625 1.0434659 5.282231 -6.318483 0.653114 -1.0712163 0.3540625 -3.5130575 -2.1284797 0.46025756 -0.73974645 2.137593 3.8741922 -0.32574898 4.1222644 0.43054277 -2.324101 0.18989748 2.3431442 5.4215803 7.6690164 -3.7123191 -0.3762227 0.6807632 -1.7938555 -4.218101 -5.611405 -3.1222422 -0.9876209 3.2208414 5.262538 -2.8952086 2.3161573 -0.67661685 3.7103343 -1.0237575 6.7175627 -1.2942567 4.0476108 -4.6410007 -1.8922215 -5.53432 0.7339766 2.1286688 4.4402275 1.7777225	2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine is a L-histidine derivative that is L-histidine substituted at poisition 2 (on the imidazole ring) by a 3-carboxy-3-(dimethylamino)propyl group. It is a non-proteinogenic L-alpha-amino acid and a L-histidine derivative. It is a tautomer of a 2-[3-carboxylato-3-(dimethylammonio)propyl]-L-histidine dizwitterion.
53477604	-4.082285 8.163262 4.3128433 -0.7636991 0.48485354 -24.10343 3.0062497 -1.3591611 14.638874 5.3996816 -0.9231514 -6.0234456 -12.200285 8.756712 6.323223 -2.5095975 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304016 -5.590109 -10.70518 2.9260437 2.7623277 7.39139 2.3439794 -7.5101843 3.197703 -2.203375 3.496923 10.744495 20.903564 0.062006593 -6.465282 12.074795 2.6240878 0.23919427 -13.397596 4.866287 -2.4529862 1.0451945 -3.6088533 -0.33702406 -1.2307552 8.393178 -0.94498104 25.743153 8.52845 -3.8059769 12.496153 1.0733017 18.880363 0.69829154 -5.1439705 12.360324 -4.457782 -2.263814 5.4925013 -8.74882 1.5324727 6.642249 -7.719478 0.08006227 5.5310373 5.665428 -1.2737439 -9.572796 0.93728596 5.4588175 -13.257964 5.241105 0.16478515 -8.437256 -20.86592 13.381432 -0.5545158 3.0898488 -12.092163 -8.62625 -6.65674 3.8599687 6.728589 -3.0060117 10.878834 2.4383726 9.429406 -4.029634 -1.9613476 -0.32490462 -0.6925771 4.315266 -2.384295 -5.3922048 10.256591 3.965664 0.7298683 -4.860982 11.875864 -1.7351127 -16.514782 -0.48805982 12.00312 5.12654 -1.9021236 1.8946207 1.7145025 5.8472047 -9.546377 7.606929 4.8524895 -2.53946 17.531157 -12.105053 -4.5686545 6.762232 12.364365 9.582102 10.984678 4.100371 -13.258137 -4.715638 7.859736 -23.40762 19.976978 9.593918 -15.741707 9.862035 -0.27860355 5.4093857 -15.581992 20.227377 25.693577 5.2896385 6.0373797 -4.449083 19.030931 16.914505 -9.890273 -0.3417982 4.348267 5.0210433 25.962128 -8.456984 -9.700876 19.354746 -15.776573 2.3042502 10.404734 4.9971232 -11.871936 5.2699647 0.0022071153 6.0942802 22.427917 11.383113 23.64515 -6.028513 -22.11238 1.8272749 -10.332723 -0.6601864 6.8128834 -3.0108461 33.591618 9.679066 -13.573997 -0.47701597 10.014899 14.312222 9.460011 -1.9652603 -4.0343785 0.68779236 15.077981 15.443546 -3.790257 -2.2232363 -13.323674 2.4513218 -12.180429 0.18988459 0.81340677 -5.0661674 3.2420392 -9.473843 4.208128 -1.1483356 8.138585 6.5573087 3.3300998 8.088463 1.5212328 8.410178 2.3038883 1.3093188 2.7759278 2.7063074 1.3729846 -1.6827158 6.6733646 16.413021 6.0949397 -0.8205463 -2.736028 1.0356519 -0.16352385 9.397953 2.6766684 -3.0443764 -9.132295 -4.61398 -6.460515 10.181457 -2.1823428 0.6434514 5.3438053 -7.3780084 -2.6423872 -1.3240213 -0.7370985 11.628705 -4.955344 -11.80941 -11.58841 3.698904 5.5635366 5.559294 0.24041884 3.0155654 3.211954 2.2214334 -3.4039211 1.4280181 12.574444 -1.1062231 -16.72876 -7.683119 -4.422964 -1.538351 -1.4862738 -2.676345 10.28644 3.2179072 2.3554401 -8.365422 -3.1901047 -3.4748104 4.5452437 4.1329746 -8.202233 7.8581076 8.024248 10.222731 0.371957 -17.40517 -7.574954 5.34372 -9.22129 -7.0832663 2.5432773 -1.3672326 2.1023624 -4.2602024 8.57232 6.5475693 12.396719 -2.1797633 1.3537793 -0.11900749 1.3913434 1.248552 18.026775 16.547596 -2.1063724 -7.9272633 8.640378 8.073144 -0.20254576 -3.4939194 3.2087126 0.8800113 11.631991 -10.799934 -7.411915 -5.171429 14.965666 4.538406 5.641974 -7.6775746 21.02873 -2.425822 4.469299 -18.41702 -2.8933997 -4.800422 9.729096 4.5285645	Alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-6-deoxy-D-GlcNAc is a three-membered deoxy oligosaccharide which has a 6-deoxy-N-acetyl-D-glucosamine unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a deoxy oligosaccharide derivative and a glucosamine oligosaccharide.
16219891	7.459864 13.611513 5.6313252 -17.669361 7.42588 -13.115672 -6.1766753 16.648737 -11.577148 8.698617 15.067444 -19.547642 4.129135 -10.096454 -4.668434 -11.493198 -2.4445043 14.381012 -23.950611 -0.2354096 -15.261843 -10.146892 -0.21977302 -32.750946 -7.375613 18.871084 1.6885159 20.759937 -16.375525 -15.010085 1.9247001 -12.369954 -2.8843472 15.548485 17.008774 14.030672 -11.800882 37.01617 -5.1331625 17.835901 -8.623758 -20.410217 -2.6673489 -8.861492 -27.12232 -1.3875517 -5.464893 8.342043 -2.0824046 16.168798 20.145918 9.060022 14.278953 14.526779 14.219545 -19.192003 4.9504685 -4.7644777 -0.61981595 -8.739536 -4.928174 -26.393248 5.183448 31.712296 14.417329 1.6778785 -0.8843049 -4.776737 11.249784 -2.2428868 -1.4481312 -2.9125903 -14.460592 16.88337 -5.454251 1.256682 -5.1848965 14.750612 3.0625765 4.7310667 -17.655481 -6.5353246 -0.54179466 16.12527 5.344718 -0.49164063 10.345703 10.13748 31.207178 -16.006733 6.0901685 16.935041 14.647481 -1.2055985 0.66533923 -3.047506 8.724728 -3.603761 16.06744 18.774168 15.241642 13.82868 -12.806431 -1.5561032 -23.705889 11.586064 6.1872263 0.77237934 8.288782 26.527124 -12.980728 12.810787 -20.855127 -2.4781845 5.228334 -0.5288302 -4.4123883 8.380098 14.45442 22.26906 29.256254 8.603645 -21.098532 -2.444806 10.547439 -37.371334 21.032396 26.917807 5.640546 19.159113 29.814863 -16.775877 -11.658568 14.366668 19.984755 -5.698294 12.300171 8.832578 35.34251 1.1682338 -16.204632 2.1362524 -0.92980033 12.963838 29.560928 -38.740715 -11.863699 30.429796 -22.177265 5.3827944 11.056745 1.3012372 -16.86597 6.7525086 -15.2335 10.515167 18.515635 29.093924 38.851097 -3.9479084 -27.385553 3.926901 -18.66366 -18.669422 20.3779 0.42819318 18.409315 23.944874 -15.761449 18.195082 12.810224 22.988337 -3.0597312 2.1993046 -7.0227833 -3.8518062 36.856857 14.049722 -30.457485 -33.089485 4.12836 3.1571255 -12.261039 4.5736694 19.195375 12.619425 -3.895007 2.2267866 12.695336 21.400728 6.769335 33.785 -6.1246643 -1.5950264 -3.0633285 2.4502568 3.7244754 17.70008 10.594295 3.67113 -21.43168 -4.6275425 10.524933 12.493628 4.330845 -17.987486 2.632974 2.4847913 0.14801097 5.9633265 -11.420954 -3.6388292 13.126901 -22.752188 0.18294638 -0.12910295 -19.393963 -3.1984377 24.834717 -7.1087275 -9.352088 14.929702 -15.121006 12.93212 -45.64273 4.663199 -12.909675 2.5298774 -16.267252 16.935246 0.61165786 6.9864454 -16.817196 -14.284306 2.042439 3.293254 31.28609 0.75863516 -11.018343 3.44865 0.11996421 -6.0433087 9.336288 -7.626656 9.863312 6.312876 7.5075674 -7.607664 -8.78683 18.354948 16.000566 -2.8781326 -2.2834537 2.3311281 2.5883558 -6.000033 14.757622 -21.336735 -16.445206 -11.171999 4.8172555 -15.676481 -1.1372422 -12.295524 17.644405 -2.2518792 0.9554264 -15.443621 19.287468 -9.94724 -13.362826 -8.2155695 7.6926622 4.2905965 5.4174433 28.327404 -12.38204 -15.91554 17.874987 -9.040115 -10.893864 -4.7505827 -9.619232 -6.7273054 22.554155 8.761561 6.034741 -4.4217563 15.9970255 10.844743 23.375412 4.699654 15.886616 -0.6983843 10.961409 -19.865906 12.664862 -0.2846313 11.794683 15.188895	N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N- and O-acyl groups are specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine(1-).
44123524	4.3496256 12.554931 2.9080975 -1.7188723 4.2930546 -16.201666 -4.302137 9.482346 8.815091 6.4690647 7.862865 -10.108065 -5.1072245 10.121935 4.8087926 -4.3610497 1.7766938 -1.9768671 -19.027847 6.685321 -11.017668 -8.739833 -13.738148 -3.4350529 -10.131068 1.9140669 -3.199012 6.6529074 -0.9599647 -8.30029 0.8570265 1.3209655 2.7819116 4.250705 13.126315 0.7629818 1.8332189 8.387693 2.4279811 -3.3005595 -9.124556 1.8087796 -3.0208554 -3.7975576 -6.950817 1.7798691 4.795749 -0.15917143 -0.77303296 3.3373826 11.899004 -4.1330457 7.446888 5.118179 10.12449 -3.3315513 -1.5519066 -3.0730507 -7.8240976 -5.8832703 2.8962274 -4.9281874 3.4488833 3.320254 -3.0561779 0.36571604 2.5783129 1.6138047 2.2402616 -0.052215993 0.64812577 2.024058 -10.319367 1.9389937 -1.3159056 0.99216616 -11.028275 7.059545 2.985933 3.0196664 -1.9285941 -6.7407985 -0.106421515 2.6112926 -1.3575466 0.46031955 10.57033 4.0172095 6.5258055 -5.892711 -2.6471589 -3.041969 2.548042 -2.6338756 -5.4614487 0.13241449 8.872752 -0.8033628 2.1382709 -1.2790076 5.0102606 2.2815895 -9.197171 0.30803743 1.6377008 -2.3358598 4.115363 -1.6615233 4.724975 8.942492 -8.96381 -0.5358484 -1.9408034 -2.7294674 13.8241625 -0.7362147 -0.71079534 -1.3598952 11.952616 5.576098 12.568179 -2.3161607 -18.595005 0.24451607 7.7666636 -11.72605 17.466347 7.8040905 -2.053563 9.610111 2.9232967 2.6714191 -10.2853 10.098665 17.35822 3.2531803 8.090897 -2.4660528 12.727355 10.154986 1.6533289 -2.7937903 2.540663 7.625013 14.731976 -7.367925 -2.3183358 16.18453 -12.570894 1.3573548 10.627833 1.5425661 -16.177465 -2.1101584 -1.590759 3.7812707 12.207384 10.451142 10.600618 -4.6162434 -4.538801 1.059259 -13.125191 -3.9703867 3.8064418 -9.393962 19.110107 4.4356413 -7.0790586 -1.744103 5.1962004 2.7903898 9.603869 -6.8554173 1.3032702 -2.711543 7.9828405 1.4829905 7.9914856 1.700074 -3.850689 1.1336273 -2.0903354 -5.8831663 6.0815105 -3.152443 0.20630026 -3.1417296 0.5788376 -4.258864 10.307418 4.253005 0.3949276 0.34845 -6.139946 2.0482187 -0.97657347 -5.3402777 -3.573369 -1.6044445 -2.5019586 -5.5063834 7.2000155 10.7990265 4.430305 3.932073 0.75388724 -4.1306353 8.4381895 9.030134 1.2117188 2.179692 -1.9854724 6.645858 -3.1561594 6.7093816 3.0046172 6.0798383 5.4405794 -2.1470208 -2.1458118 -13.695797 -4.6002088 3.0434775 -5.476729 -9.3403015 -1.3153317 -5.028623 3.2101424 -4.660016 -1.9850647 7.322156 0.7919899 -0.36267653 -0.8030306 0.15289846 9.8961 -2.9882238 -1.3225527 -3.5180528 2.3820035 -5.3402333 -3.911471 -2.7080333 7.9424562 0.13064238 1.1616062 -2.890907 0.1605777 -3.6326168 4.807328 4.4213734 4.283167 0.27441865 1.5465986 7.968205 -1.6734183 -13.152698 -3.9985013 -2.5570574 -3.2456787 -2.1585326 1.190809 1.8599075 2.1872966 -3.5217905 0.22775018 2.3149436 1.2664398 0.15483585 1.0960047 5.777623 7.416255 -3.0662272 14.818562 3.400184 4.355106 -8.251828 -0.12606674 4.3666143 5.029001 -7.1591177 -3.994041 -0.83982074 5.05208 -9.49482 -0.6734466 -7.0781493 2.2629316 -3.8557255 6.3647437 0.26559067 7.5962534 -5.1652074 2.7702436 -6.569688 -4.5537214 3.7178369 1.4487373 3.590175	MgADP(1-) is an organophosphate oxoanion that is MgADP which has lost the proton attached to the diphosphate moiety. It contains a magnesium(2+). It is a conjugate base of a MgADP.
124202381	5.1666694 12.587702 0.5273838 -8.162027 -3.4151483 -9.681587 -8.302136 3.463303 -11.115234 6.669621 12.801754 -8.229752 3.908764 4.839613 3.4420323 -4.9869184 5.6277466 4.844919 -17.946142 5.704532 -4.481999 -6.0917325 -1.516679 -9.936387 -8.192883 5.4884157 6.555975 12.546734 -6.4506273 -7.9458284 0.46290362 -5.0055747 -4.1565213 6.7339244 15.374686 8.954137 0.11102612 6.4872847 -1.4236664 4.9343877 0.4833917 -6.389201 -1.0039212 -0.076229274 -9.073697 4.1779404 -1.3660291 2.3363466 -3.7528477 3.849943 8.551983 6.5920825 5.332309 5.7915998 1.6825911 -3.9522607 -2.09769 2.9346359 1.9022195 -6.8004794 0.705173 -10.1686735 0.6214885 10.58004 2.3724155 0.5301752 4.4088035 -0.030470729 4.128783 -9.403809 7.399988 0.7497207 -6.611084 1.4101791 -2.817123 2.9751592 -6.833181 7.817224 3.3110597 5.2517447 -5.3613286 0.6697177 2.6776721 11.154542 2.090835 -3.4505625 -3.434073 -1.2452525 11.845696 -5.702537 3.6347318 1.3549093 6.987794 -2.0838618 -0.8927172 2.9354334 -2.2670228 0.6620824 -2.1134324 3.5655663 6.4458203 0.070573315 -6.876891 -3.789002 -4.464122 5.7324114 -4.4970427 4.5525665 3.5032732 5.8044906 -6.226719 -1.4550108 -11.911577 -6.0264378 -0.4847416 -0.22761106 -9.665777 8.986951 6.297044 11.202517 13.090521 0.7852206 1.9177878 3.2032712 9.177389 -17.225988 10.743105 13.14962 -6.4570694 6.940472 9.851029 -4.188238 -5.091084 1.9516865 9.288712 -7.5159173 2.064253 -0.17519207 14.112028 2.7013385 -2.2037024 0.87297225 4.4307227 6.8289747 9.83984 -16.368582 -4.993148 8.1725445 -6.983517 -2.232804 -1.3957541 -3.5986125 -11.4959545 4.823837 -0.13951948 -1.5290558 -0.2336627 10.801064 14.3262415 -2.2898388 -10.351638 8.417553 0.7700847 -6.027909 9.568124 1.4765557 5.5842805 9.3481245 -2.3355181 4.8083954 -2.1006422 12.8959675 -1.5222381 2.0569005 -4.261456 3.5009332 14.746847 5.196574 -6.4747143 -7.9067545 1.4371465 1.7506112 -11.033937 -0.5143665 7.101888 4.329729 -6.148221 -2.6651192 4.541687 7.599713 4.762004 12.364281 1.7916983 -4.694522 5.112437 6.627884 8.183706 2.6632411 6.8304014 1.3544669 2.68025 3.046167 1.2790277 -0.53666204 4.4208417 -4.708352 0.84473276 -7.060137 6.477239 -3.3224044 0.3615779 3.2005188 7.6241646 -7.7331944 3.888971 -2.4847825 0.81539285 -6.6230307 6.7864428 -4.4571824 -2.9469013 8.617537 -4.1473737 4.2989535 -15.281833 4.4696164 -9.315775 0.9687844 -4.501096 8.325844 3.7121148 2.690432 0.8788851 -4.6596713 4.943211 -4.953574 5.935307 -4.205215 -9.051705 -10.080246 -4.8581147 -2.8463528 2.326157 -5.816855 3.116877 7.004803 -5.3636327 -1.354086 -5.4698114 9.694446 8.821289 3.1868856 0.17009108 4.5573015 3.178356 -7.17945 10.603607 0.16633049 -9.873859 -4.753587 5.960624 -6.352511 -4.439043 -4.6637807 2.2417018 4.485164 11.299931 -2.6293986 8.753624 -3.5057008 -3.256695 -3.395253 -1.4767658 1.54581 1.1827549 13.789154 -0.5829742 3.5829203 7.3379 -3.9878328 -8.28666 7.8304996 -2.330805 5.353528 9.557362 6.266654 -1.145235 -1.42347 9.210762 8.033069 5.794009 2.2364967 5.708971 -3.9082906 0.33802497 -2.7156951 -0.30934924 2.3629677 3.8580966 1.7772996	Resolvin T2 is a docosanoid that is (8Z,10E,14E,16Z,19Z)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 12 and 13. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T2(1-).
4369589	-1.3751938 5.662788 1.4709271 -0.36866033 0.31709936 -11.790089 2.0816574 1.4266741 5.899971 3.5366895 1.5370346 -3.405204 -4.608974 3.2271206 2.0186703 -1.1305339 3.1916218 -4.299975 -12.915833 7.4549036 -4.4256697 -9.557621 -7.974969 -2.735797 -5.3210425 0.6956819 1.7757933 3.755393 0.33106336 -3.6401424 0.9200786 -0.45795506 2.1649122 5.2721624 9.126023 1.7244678 -1.4143276 5.581217 1.2835256 -0.47991437 -5.817916 3.4721775 -1.5356319 -0.6775056 -4.1283784 0.60317075 0.92157215 3.0054724 -0.97681826 9.604461 5.772178 -1.7671156 5.4800215 2.0991774 8.942378 -0.89303505 -1.490497 4.7440395 -2.9928813 -3.1498935 3.1710837 -4.3740106 3.2848885 4.7629385 -3.7553937 1.5212781 2.33734 1.4988215 0.82921004 -2.781436 0.7806862 3.689354 -8.578505 2.5031965 0.134076 -2.3746884 -10.090494 5.6314883 -0.1725221 1.4169035 -4.96993 -4.671407 -3.5267222 1.3743368 2.033016 -1.8214562 6.38661 1.4504842 5.5630956 -1.8635544 -1.4273217 0.0720341 0.948787 2.3996506 -2.1107342 -1.1421896 7.1509075 0.5746232 1.1342915 -1.8113599 6.483442 1.1643721 -8.375698 -1.561765 2.9434912 0.2992596 -1.2923499 0.71506315 2.300353 4.58203 -5.8739476 1.1368171 0.62671846 -0.43600672 7.839971 -4.9718533 -1.7478223 2.591676 5.0680504 4.4979 5.1874785 1.7937367 -8.863266 -0.9814463 3.8116977 -8.89881 9.794101 5.796439 -6.0576997 6.0012956 1.334074 4.1044483 -8.582089 9.730279 12.372044 1.101858 4.6684184 -1.8115246 11.283617 7.877767 -3.0060985 -0.17310502 1.0002284 3.707255 12.7881775 -6.7231255 -4.1691704 10.68643 -8.062999 1.8095224 5.757477 1.9042444 -8.124671 2.0531342 0.10745187 3.1261153 10.793364 6.8097095 11.682026 -3.478096 -9.68589 0.82101643 -7.495939 -1.0829791 3.0945935 -2.893755 15.34136 4.1379547 -7.2070785 -0.19948703 5.14428 7.310705 5.824299 -1.3463144 -1.9080386 -0.7473643 10.12642 7.5622654 -0.4009763 -0.8606837 -4.811783 0.43982324 -5.3909845 0.46577615 2.2999065 -1.1558039 1.9436218 -4.023219 1.5158541 -0.78021204 4.811104 4.0979204 2.903968 1.4287467 -0.48949152 4.58393 2.5498734 0.5214708 -0.8198677 0.5837954 -2.1208029 -2.0910285 4.7401924 7.378218 2.9804144 0.6720583 -0.2749511 0.9626715 1.5333747 5.7864337 1.8428181 -0.69328195 -3.5803268 -1.1715194 -1.8721544 4.1345406 -2.312676 1.5185626 4.7376957 -2.0681307 -2.5685585 -0.35115394 -1.4550176 5.8575263 -2.3048258 -5.395412 -4.976048 2.5077848 0.710215 2.2134142 -0.48728585 2.09328 -0.63802403 1.2111938 -1.6632038 0.26251122 5.490097 -1.4544086 -7.0781875 -3.5818512 -0.81625026 0.27544135 -0.61501473 -2.149965 5.4408226 0.382084 -0.5817887 -3.4567595 -0.6666611 -1.2784151 2.765038 1.8250839 -2.4695604 2.802271 2.5585732 4.3439555 0.06683041 -8.222003 -2.741706 1.9696624 -3.34381 -3.5183582 0.9999846 -0.7423579 1.8947575 -2.281023 4.579955 1.9930135 5.0353875 -2.6351352 0.33406246 1.4510134 2.3301103 -1.591143 8.25505 7.848033 -2.0089626 -5.688014 3.1126585 3.6022983 0.9095313 -1.6826093 0.2284792 -0.018876955 4.8363876 -6.2564025 -1.3714356 -1.943125 5.7169166 0.7626296 3.8523755 -5.357381 8.565762 -2.083608 1.5237818 -8.406134 -2.6357355 -0.06966288 5.5965095 3.5092099	N-acetyl-alpha-D-galactosamine 1-phosphate is the alpha-anomer of N-acetyl-D-galactosamine 1-phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N-acetyl-alpha-D-galactosamine 1-phosphate(2-).
10371537	-3.9257758 8.413147 0.36924863 -2.2334733 1.7089274 -23.687424 -2.956998 2.4450915 10.476455 2.9696236 6.561424 -12.351934 -8.502038 18.881943 11.578557 -0.68572474 10.901919 -6.3421993 -32.195847 13.309297 -8.397388 -19.312029 -7.2442985 -9.041271 -4.997228 1.0631533 0.17738366 12.464118 -0.8955803 -6.626659 0.7379362 -1.1113915 7.356484 9.640121 15.509392 3.9665453 -2.580747 9.109854 2.9871085 -2.0212262 -9.540588 3.9791164 -3.1099005 -6.9636655 0.78362393 -1.9127034 7.7615294 -0.33424786 2.6153252 23.64112 10.787038 -1.1668315 9.613739 4.0415096 9.857746 3.8819427 -10.045954 2.2002068 -5.759605 -1.950277 -0.4834112 -8.301216 -1.6860664 4.733669 -5.256197 -0.56704354 3.5911238 6.334141 -3.2053778 -1.0510544 4.190582 0.46813607 -7.7889543 5.635695 -1.8473396 -9.825852 -19.180239 20.34715 7.357499 9.719311 -6.5404263 -11.052998 -3.3911054 1.639541 4.1082883 -2.1629894 6.0294447 -1.4364462 14.859638 -7.8330703 -2.6713467 -8.81458 -1.1850034 1.4385798 1.3415698 -2.317268 8.210427 2.7273264 -4.578949 -2.4795127 6.720282 -9.447071 -18.066385 -2.4443338 14.593972 5.7451873 -0.55888283 -2.694296 3.7829564 -0.07674304 -11.037426 3.5037534 0.9324521 -2.0571194 18.969494 -11.988045 -2.1102662 0.95516866 11.382418 13.416521 11.604249 3.0381656 -14.6907835 -6.6724033 12.065675 -21.212643 16.54768 10.816601 -16.54393 8.117351 2.1304123 4.4890046 -16.579887 11.916642 27.509396 9.606401 2.50897 -7.6695194 13.650039 18.587269 -8.731295 -2.8168664 0.3436345 8.909581 26.922674 -10.073249 -7.464789 12.316632 -16.089643 1.2731891 17.012964 -0.8276007 -22.13951 5.7674823 -6.365863 7.8829904 19.45223 7.809758 13.207606 -12.568463 -15.506657 2.8762922 -7.026226 -4.5063305 14.386746 -5.0206714 33.815346 10.822462 -8.529549 -5.6134562 6.7077136 11.332663 12.326003 -4.764714 -0.8825251 0.9633824 12.688281 7.880377 -6.500476 3.5103495 -4.341449 -1.5183959 -17.628656 -3.8966882 4.852552 -6.0216804 -3.3853033 -2.68244 0.6626176 -0.14327708 11.2446 3.229295 2.718777 5.7079577 -6.4032764 4.4202437 4.8257875 -1.2771834 -0.97994035 -1.5621555 2.0523365 -10.545874 6.8598366 13.159147 3.3765392 -1.722956 -4.043803 -1.6382504 4.567943 7.4473524 -0.822474 4.19113 -6.5855675 -2.963273 -0.32868776 7.778525 -2.1646483 5.3910193 1.3067204 -10.006172 -0.47716922 -10.363267 -5.118192 4.3962207 -8.232742 -9.317605 0.96497715 -1.9027116 7.008869 -3.2801485 5.1293287 10.195403 5.125967 0.256186 -7.8854218 -0.41268432 6.4408994 0.4395066 -10.446567 -8.29804 -2.8529396 -9.138176 -7.107383 -0.8795112 10.24195 0.23758289 4.935791 -6.456541 -3.6171293 -0.24599913 2.9397142 8.784171 -1.4751279 5.8017654 1.5849136 6.365494 3.194271 -18.232924 -3.26634 -2.847434 -7.1768546 -8.745387 -3.4416711 4.7483783 -6.183188 -2.7837338 5.371581 3.5586655 7.4487724 5.1020136 6.0586996 -2.143324 -0.35070312 11.900871 20.846067 9.85053 4.566264 0.15567625 7.6221886 2.9878342 -8.626321 -10.771738 -4.4535384 6.7099075 12.239017 -12.322402 -1.2814722 -4.410872 16.912664 5.459237 2.4754503 -3.7909145 21.084003 -2.929113 5.080458 -15.084106 1.538157 -5.77194 8.084379 6.062927	5,6,7,4'-tetrahydroxyflavonol-3-O-rutinoside is a glycosyloxyflavone that is 3,5,6,7,4'-pentahydroxyflavonol substituted by a rutinosyl group at position 3 via a glycosidic linkage. Isolated from Daphniphyllum calycinum, it exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a rutinoside, a tetrahydroxyflavone, a glycosyloxyflavone and a disaccharide derivative.
9546753	6.960684 14.510752 4.4357924 -12.059753 3.3443587 -11.813763 -7.924003 10.507171 -9.898192 9.908846 15.420252 -13.0019865 5.0441184 -3.1733613 -1.9560838 -7.3778734 3.6783366 12.792904 -21.858555 1.7236993 -8.007807 -5.668486 -0.7034762 -22.29717 -8.408021 11.922152 0.39331096 20.473282 -12.04099 -12.2498665 1.3212059 -9.099919 -4.1150174 11.204627 19.624157 11.319833 -6.4802074 25.156324 -3.1240249 10.646326 -2.6568925 -15.322895 -3.9403365 -7.7087274 -20.976278 2.066993 -2.5017943 6.6455975 -2.9311676 10.772477 15.96542 7.513813 12.7484 11.068617 9.271109 -14.843548 1.2123561 -2.3876905 -1.6480913 -9.574079 -2.7066216 -19.419447 3.353469 25.82266 8.409081 2.4992278 1.7624251 -3.4089124 11.365677 -5.901989 2.443305 -0.5705372 -12.727473 10.479333 -4.3614984 3.8852344 -7.153484 15.432349 6.012473 5.545062 -12.306803 -1.9176885 1.2750206 15.166346 3.0178175 -0.6341214 6.3100543 6.661493 25.484245 -14.936255 3.7659276 9.9516535 13.656593 -3.19434 -3.2615368 -2.60015 5.9166384 -2.2297215 12.048575 12.241912 11.69362 9.048384 -10.776539 -2.3647528 -17.688698 8.371735 4.036802 -0.8465942 8.250197 19.306545 -10.472465 6.2523103 -19.661343 -4.1301236 2.6246097 1.6055813 -8.392417 8.162292 12.932134 17.337852 24.906889 4.981274 -9.711113 -0.10367689 11.639059 -34.084175 19.079302 24.853123 -0.8526712 18.839163 22.88178 -13.524338 -9.477074 10.857019 18.193521 -5.7921457 8.361347 5.5995584 27.345127 5.8437295 -10.867442 1.1208262 0.69525677 9.61822 22.285448 -31.573254 -8.856876 24.892675 -20.260855 2.291336 5.868466 0.7632446 -17.015526 4.652211 -9.305006 8.371733 11.690778 22.54712 31.486364 -5.2844644 -23.145258 5.8811574 -12.517351 -13.351315 16.433386 -0.21382187 13.412362 19.093208 -11.805364 13.744943 9.633068 17.409504 -1.0304141 2.5926206 -4.4632583 -1.662564 28.870619 9.442585 -19.864075 -20.652973 1.7565897 3.4091938 -9.3288145 0.9828433 15.557972 9.106449 -3.029222 -0.24343106 9.902184 14.547429 5.124797 26.8045 -1.6529326 -3.0798345 0.20564905 5.394709 6.5879846 11.872935 8.1510315 4.054424 -13.268823 -1.4795252 8.417998 7.0041237 6.173666 -10.979831 1.0263209 -1.536268 2.233963 2.856648 -9.371266 -0.081952974 10.005925 -18.395844 1.3273112 -2.1490827 -8.325271 -5.586593 19.516973 -6.0419297 -7.9962864 13.570387 -11.760381 10.681833 -35.728123 4.2932253 -13.332469 0.077297404 -10.799862 11.627574 4.998626 6.327915 -9.217496 -10.764744 2.9672434 2.4026613 25.311975 -2.6882448 -11.581993 -3.613602 -1.9954631 -2.9497395 6.383712 -5.604938 6.322398 5.87231 1.6468626 -3.4712057 -6.285379 18.53354 13.873406 -1.0782346 -1.3993561 2.0810533 5.23808 -6.0834975 13.828719 -16.648165 -13.182964 -8.147888 5.972519 -11.339673 -2.8636436 -9.285205 13.528955 -0.50706327 4.897862 -9.634869 14.872804 -7.651401 -10.396415 -4.5267735 4.533681 1.5708342 4.0752563 26.384062 -7.015669 -10.275295 14.220857 -6.8585696 -8.545941 0.008342326 -8.8166685 -3.3799605 17.475405 8.174206 4.6070194 -7.693818 12.967173 10.528717 15.147032 3.0259147 12.72055 -2.796397 10.111515 -11.052909 6.9211617 1.6444681 5.518392 10.029106	1-oleoyl-2-linoleyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a linoleic acid. It is a tautomer of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
14370582	-0.08182025 22.445496 10.919351 -18.810144 1.2649887 -43.239395 -3.2966948 9.799349 5.651074 14.004781 14.228985 -23.432674 -12.372045 1.1428627 4.2188706 -10.310287 6.4813895 -2.8523989 -57.28446 18.844662 -21.804247 -36.27196 -19.593552 -35.373177 -18.36089 20.561886 9.637319 27.602507 -9.614592 -22.630287 8.639034 -17.474503 0.98481035 27.861105 40.465954 14.989042 -19.321064 44.89608 -3.2436988 15.186411 -22.559841 -10.273012 -0.9713179 -2.9681547 -25.51603 -0.83143103 -7.527959 20.222511 -7.459336 47.313175 28.478216 3.489557 28.525799 15.809451 33.060703 -12.081534 -0.3729333 19.169113 -3.9476125 -12.0356045 6.371491 -35.160072 7.258295 38.006237 0.26397344 -0.02644109 10.24632 2.5257058 5.449707 -16.157667 0.5113373 4.2793703 -28.95988 16.725594 -5.395476 -7.78532 -29.644049 29.133274 2.9509838 9.299156 -32.495293 -16.91605 -6.715985 21.096212 16.03407 -8.719331 20.803812 11.479103 40.163063 -15.329807 4.338631 11.372264 10.058659 5.430402 -1.5835843 -3.8780222 16.444761 3.736817 6.0458264 9.002658 28.903536 7.1877723 -33.423668 -5.5031586 -1.677447 14.7185335 -3.6622505 7.9960504 8.9354 29.175838 -22.648539 18.040022 -12.357962 -6.721128 28.83375 -18.504261 -13.448826 19.576561 29.881474 33.164516 36.086185 15.021967 -32.92839 -6.5171804 23.07308 -59.729095 40.4117 38.95427 -18.182318 26.470516 22.696182 -2.828867 -33.230705 36.661087 49.884003 -2.0780957 14.649209 -0.35892296 58.011738 20.233932 -26.069414 0.77726936 7.664739 20.111765 58.247917 -48.47652 -23.03516 49.434235 -35.832123 4.7328935 16.692472 8.217375 -31.41875 14.266233 -7.3621364 15.698158 42.335278 39.478683 62.22356 -9.729473 -50.426155 3.7582567 -27.128403 -16.685719 24.134247 -1.8425052 57.82033 29.845318 -29.074852 15.813358 19.631119 36.748444 12.235028 -4.3447266 -12.594998 -0.32636505 56.126293 36.8715 -32.952564 -32.543446 -14.677017 4.9372473 -28.380108 8.075321 18.25716 6.675049 -0.940067 -10.403946 19.773285 18.470856 18.783037 34.926174 -0.3056668 5.996623 2.2637093 16.085981 9.175717 16.560282 16.606441 5.81237 -11.860896 -2.1374214 16.63282 28.89618 13.528667 -18.316832 0.8218901 -0.7143312 0.99232507 12.989022 -1.4913166 -6.433308 -0.783365 -23.753487 -5.2469587 13.334675 -19.70162 -5.3842773 27.156057 -15.570126 -8.658345 13.82565 -13.023876 27.084526 -46.964085 -9.342185 -26.687466 10.063305 -9.737556 28.251823 0.116051584 8.468258 -8.635375 -8.347296 1.7649095 0.42972776 37.29612 1.2449328 -35.248108 -12.132685 -4.23919 -7.7419214 6.448995 -11.197646 22.76065 9.91597 4.7303944 -16.790813 -14.706483 14.327372 20.9277 4.462798 -11.403923 15.841003 12.276942 4.2828407 14.909957 -36.756504 -23.529266 -2.6145506 -6.7559557 -23.69847 2.348304 -10.871017 14.862203 -7.3516903 15.134008 -2.7414792 35.07059 -14.336123 -7.7459016 -5.852989 0.8547596 7.4509706 27.86088 46.47678 -12.958274 -18.438692 25.799671 2.633837 -11.464922 -2.4897401 -0.47506368 -1.5422102 36.046135 -5.654997 -8.339983 -4.578723 33.85067 16.174372 29.287134 -9.263644 44.51522 -6.610588 12.04623 -43.121662 4.6274405 -7.4404283 24.54097 18.164406	Ganglioside GM2 (24:0) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is tetracosanoyl. A synthetic modification of the natural ganglioside GM2.
8406	-0.9411589 3.9303148 -1.676593 -1.218207 -0.5793264 -3.839615 -3.1324246 2.6425397 -2.1548293 1.5093123 2.730329 -2.7458284 0.75241697 3.3676987 1.7593111 -1.6602178 2.3738875 0.6957933 -4.9078584 2.691429 -2.2307885 -1.7506119 -0.3791967 -3.7871768 -0.54044235 -1.2497511 0.30507165 3.2663295 -1.4658664 -3.0300772 -1.0374274 -1.3109294 1.4831407 1.8993505 1.5363231 4.4134007 2.7915912 1.378899 0.078970164 1.8072941 -2.1071224 1.090625 1.2248939 -1.8364378 -2.0445843 0.5632303 3.5833788 -1.4329915 -1.4538666 0.7702977 4.110809 0.07943007 1.2030561 1.7410244 -0.83839965 -0.7600968 -2.3920982 -2.6729808 -1.8990527 0.10526639 -0.09113377 -0.027489498 -0.22704291 1.4139621 -2.105094 2.8653984 -0.05299072 1.0862439 -0.020053938 -0.17702276 1.1607424 2.1071491 -1.7006282 -0.18464084 -1.1602691 -0.5171095 -3.3323855 2.6747532 3.151256 4.305883 0.5350954 -2.6438103 1.1932402 0.62450016 -1.1669152 -1.3601714 -1.1237727 -1.0676589 2.2708092 -0.7435315 -0.8237354 -2.2024152 0.6629808 1.3093011 -0.13810576 0.1253176 0.63061816 -1.122107 -3.973408 -0.74351037 -0.9389974 -1.8323687 -2.7313051 -1.6482726 0.88736486 0.08207494 -0.38701388 -1.9839677 1.4611793 -0.24485475 -0.8771058 -2.0959315 -2.8017294 -2.0194056 1.7747988 -1.2388107 1.8017906 2.112119 0.6134695 3.371429 0.99457794 -0.57829356 -1.8565758 -1.2431097 3.3623276 -3.220125 3.1735873 2.4095373 -0.15490948 -0.49935797 2.807507 0.77459306 -4.1837025 1.1275501 2.5485902 1.6819386 -0.99699265 -3.6416893 1.7860048 3.3879194 -0.20526533 -0.12549584 -0.7860433 2.0070522 4.932176 -3.845049 -1.1806738 1.3601493 -2.497349 0.5135803 4.10513 -2.9732575 -5.8929644 0.5112078 0.40424478 -0.23782125 2.130979 -0.6949082 1.442479 -3.4345284 -1.733784 0.6528158 -1.1037251 -0.65454376 2.7778294 -1.7145829 4.7389727 1.9845713 -2.2125049 -1.8166609 -0.064660475 0.27084112 3.2589517 -0.9031539 1.2721826 -0.70814204 2.8259299 0.32343566 -2.158543 -0.65957266 4.1364913 -1.4641109 -3.603867 -0.75721467 1.4314071 -0.34843683 -3.9766583 0.40668333 -0.8752334 -0.67228526 3.5248625 -0.36245567 0.8362317 -0.850556 -2.6319015 -0.66649824 1.8430004 -0.3847885 -0.30608833 -0.34999445 -1.1046559 -3.6788745 0.120804645 2.0330393 0.18267535 1.3003619 1.8509128 -1.5962983 4.201654 2.0772674 -0.45057157 3.7329447 1.4293196 -0.012979403 3.2749233 -1.0115573 -1.1233951 -0.101087645 1.1418103 -2.208186 0.18715909 -0.9465004 -4.2766986 -0.27327862 -3.072804 0.87775016 1.8154036 -0.15435998 0.2038015 -1.4364347 0.7523928 4.5692644 0.44423592 -0.89229524 -0.6082623 -0.73023427 -1.5518714 -0.9109959 -0.3986789 -0.44357544 -0.84966236 -2.383004 -1.380518 0.4375738 -0.13189697 -1.8802073 1.0598724 1.0330842 -2.612114 1.8497547 1.9646758 2.8715084 1.8531642 -0.8323258 -1.9310467 -1.0392556 2.9185963 -2.540556 1.0671604 -2.8748379 -0.81349254 -2.4154353 -2.9414413 -0.2910996 -3.9233131 -0.713233 1.0642949 0.77874327 1.0611132 1.71229 1.1817632 -0.45075244 1.5164676 4.703525 3.4975133 -1.7181764 1.5391873 2.7278082 -0.40675166 -0.7298305 -4.6304426 -2.0732799 -2.2310956 3.067368 1.6694866 -1.534324 2.358254 -0.5359537 1.917292 0.30251476 1.6182138 -0.026218295 2.6445916 -0.9434272 0.6069254 -1.2705984 0.6770413 0.26259708 1.2052624 2.470433	2-formylbenzoic acid is an aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2. Metabolite of ampicillin phthalidyl ester. It has a role as a mouse metabolite, a bacterial xenobiotic metabolite and a drug metabolite. It is an aldehydic acid and a member of benzaldehydes. It is a conjugate acid of a 2-formylbenzoate.
9967861	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Beta-D-Galp-(1->3)-D-Galp is a disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is a glycoside, a galactooligosaccharide, a beta-D-galactoside and a glycosylgalactose.
44241698	4.1073575 3.969098 -2.0959573 -3.8643563 -5.0228777 -0.4576416 -5.0560913 2.003015 -0.62121105 8.295086 4.2284274 -4.0648923 1.2225034 8.836533 2.4286656 -0.7231824 11.335146 -2.3114195 -5.3340783 3.098629 -3.4502969 -8.235214 -8.31921 -2.48523 -7.1479278 0.40668985 1.2600657 11.719013 -1.5546488 -4.462149 -0.29086754 0.32823992 -1.7201197 4.5721984 7.7026563 0.4594764 -0.42047828 6.533265 -3.7679217 1.2312616 -3.677895 0.6241402 10.995552 -1.1136116 -2.4084992 -2.5954323 0.87371945 -2.2704055 -2.9147027 3.0630217 6.24904 -4.869331 5.2205977 2.3865597 2.8256536 6.5136194 -0.10888609 5.7335873 0.12530965 -0.5048693 5.920197 -5.4723635 -3.1587436 11.351741 -2.187155 -0.9455363 1.8524206 0.5686027 4.27559 -1.8842272 -0.68661076 3.1086183 -6.4062967 -0.40719563 2.5694196 -2.8488147 -2.704209 6.992623 4.4969444 4.2001176 -4.3728023 -1.7867199 0.3849885 6.774505 2.6217492 -4.294347 1.8181152 -2.6363368 9.379929 -2.7335634 0.7236533 2.7200441 -0.5351462 3.2558415 -2.025312 2.0148823 0.83110315 -0.63672036 -3.939069 -1.604826 3.442166 -7.3183 -7.095409 -1.4087642 0.5579529 4.030584 -5.3857737 -6.6511803 -0.7968201 6.7545123 -5.2183475 2.3764188 -1.0857502 0.5651684 0.98107064 -3.6837938 -1.0664636 -2.4334126 4.2376976 7.257699 2.3599265 2.0168562 -1.0172058 -1.6150541 5.137335 -8.963473 5.413369 1.410708 -2.4227066 5.407604 2.3342178 -1.527124 -8.662052 1.0848997 7.653819 2.4238415 1.7210051 2.7275314 11.104547 5.143896 -5.277873 -0.35899085 0.39303178 5.195831 1.6637664 -10.022772 -4.2565956 3.7441428 -6.999215 1.5078709 -4.5734954 -1.7941327 -7.6395087 3.6728132 5.5468526 -1.7663198 3.0144598 7.7470627 7.6267853 -2.9808085 -5.530415 3.2956967 -3.0055156 -4.8304296 -7.727018 0.10105409 4.5998325 2.8552403 -4.136987 -0.5062791 0.0437641 3.447616 -0.46287477 0.16913989 -1.3093461 -2.9959936 2.2529407 4.8342366 -0.8831111 1.2465723 0.42140886 2.982744 -4.9114466 -0.9607426 7.3009887 0.10394624 -9.459741 1.8297646 1.9389654 2.2480159 8.133501 6.097065 2.6159067 -4.6580033 1.4043639 0.7865378 7.5545683 -0.15665323 3.5212123 3.1875923 -0.61994356 -0.79152405 5.524443 6.874279 -0.9803203 0.11792144 3.9824512 -1.3902009 2.929514 4.973816 0.43378812 2.4407706 -3.3407938 -7.8143487 3.9796917 -0.6502614 -1.4398265 -4.5682487 3.4512887 2.3888798 3.6731694 1.8010153 -4.222554 2.5187192 -4.0422635 -3.0062268 -1.8909693 2.6155474 -0.39558852 4.305052 -1.4580472 -1.0193728 4.403931 -7.108769 3.934884 3.9328744 3.84101 -0.6829773 -1.4508927 -7.591855 -1.6364825 1.1384513 -2.312401 -0.78149194 -4.420497 -2.0601115 -0.81480837 3.5733387 -3.0019343 -2.6036603 2.5981855 2.533152 -1.8844842 0.66684675 1.3114727 4.1606617 6.503966 -3.7329113 1.295535 -1.7390623 -4.3268213 -1.30938 -4.699742 -3.1009836 -5.4373064 -1.7753272 3.2471867 -1.2843739 3.5974283 -3.1467519 -3.5334291 0.6374812 -0.5674866 8.339605 2.645607 -3.3202887 -2.5953176 3.8564703 -1.656426 -5.2358413 -12.229836 -0.69591564 -2.2511034 -0.15489721 -0.12840763 -5.70286 -8.254493 -0.91217506 7.5251555 2.789433 5.863734 -0.48904645 10.227762 4.194198 -3.0722907 -9.130935 2.794191 -1.0787343 2.6329956 5.901914	3,4-secoisopimara-4(18),7,15-triene-3-oic acid is a diterpenoid of the class of secoisopimarane isolated from Salvia cinnabarina and has been shown to exhibit antispasmodic, hypotensive and antibacterial activities. It has a role as a metabolite, an antispasmodic drug and an antibacterial agent. It is a diterpenoid, a carbobicyclic compound and a monocarboxylic acid.
53355584	1.5197703 4.455666 -2.7863507 -2.7218084 -6.8064523 -5.358061 -4.255343 -1.1733785 5.7480993 6.897786 5.291178 -2.820735 -3.1820683 10.977513 3.2326133 -1.2236818 11.832565 -2.9880853 -12.84273 3.8246055 -0.8351548 -13.538579 -7.449272 2.0817716 -6.1838684 0.10778156 0.67579556 11.4836855 0.6933059 -7.7678356 2.4247358 -2.2089975 -2.2708998 5.326807 10.457297 -0.5103621 -1.3290414 6.91264 -4.8236637 -1.8090587 -4.904525 6.9008036 9.809324 -6.8440146 -1.0851091 -4.545337 -0.40529865 0.1887888 -0.44030088 7.543549 7.0855093 -6.5809426 5.6850166 -0.28984234 4.134611 7.1784844 -5.0618424 5.1605206 -3.2132845 0.33867675 6.599088 -4.1387496 -3.3961766 11.773039 -5.5601544 -0.9918896 4.906826 5.6304755 1.4418882 -3.204881 -4.1529784 2.2266366 -8.917704 -0.24152897 3.698707 -3.315961 -4.5723376 8.953685 4.8095765 7.7458014 -4.005983 -0.47752696 0.7706137 7.1921577 1.1191943 -5.4916644 4.0865965 -4.63361 10.502789 -4.2365894 1.4449615 0.33048642 -2.3837895 1.4413757 -3.561085 4.510144 2.201591 4.769918 -4.4718328 -4.1449513 3.951986 -10.729701 -8.488993 0.8397374 7.0620646 4.320913 -2.6436925 -8.851205 -3.9903922 5.617688 -5.4801803 3.8416097 1.3399041 -3.0961816 10.539388 -5.594306 1.3426393 0.68527615 4.418365 8.12575 1.4887036 2.3577824 -2.992635 -1.2906916 7.579365 -13.765349 10.777777 3.0634236 -3.4819348 8.782376 3.714372 2.6340213 -11.484606 5.8584795 13.468999 4.646671 3.4710002 1.9029117 10.502962 10.601525 -4.7743278 -1.8694627 -2.932956 1.7721438 4.5113525 -8.088265 -6.5013165 5.7404337 -7.108087 -2.143454 -2.1232414 -1.1139262 -11.188746 3.730261 3.6232152 -1.6848414 7.074548 4.6911454 6.7418637 -5.7047215 -6.384242 2.1834157 -4.5398636 -3.3623214 -5.49713 -0.038845047 13.142709 4.9893274 -11.299795 -3.299323 3.71841 8.033025 2.5666635 2.076123 -4.743755 -3.802451 2.1334393 8.930381 -1.8262017 1.0624361 -4.220377 2.8736317 -9.721105 -1.0745587 1.2739196 -2.5042913 -8.377696 4.488576 2.493883 0.485755 6.9445343 4.405312 1.9655489 -1.7377971 5.869013 -0.8725433 7.925784 -1.8152137 2.401535 4.5142035 1.390728 -1.2550493 2.6978962 9.839613 3.2355795 2.5013564 5.4112415 -1.0301714 4.7012334 5.8159947 1.437602 -0.6390901 -3.949561 -7.8112946 0.82419413 2.2468586 0.85927284 0.40966964 1.2497164 1.081938 2.3043973 -4.8517923 -4.1198545 2.359003 -3.0693464 -6.341035 -2.5446162 2.1214192 2.7682054 4.562832 2.8010638 3.1554282 4.0513806 -2.7046826 -0.05030358 1.4196588 2.7988539 -0.4558384 -5.96772 -8.791349 -3.0815485 0.95156837 -5.61926 1.914053 -2.932907 -3.9006639 -0.6518976 3.473673 -4.0065064 -6.715216 2.5852177 2.3275733 -3.3681586 3.4821048 0.71316546 5.23974 2.4984686 -2.5860355 2.2320797 2.0257807 -7.074069 0.27353472 -4.226599 -1.5181817 -4.821682 -2.8760295 0.76668465 0.6602039 2.9679637 -2.6751528 1.7378436 -4.337938 -3.1607318 7.766049 5.9818826 -1.7205735 -1.380069 3.7728841 -1.0781934 -2.399701 -11.13372 -2.7833765 -0.60872746 4.3846974 0.83791053 -6.599282 -9.049031 -0.04361491 8.7212515 5.0092463 2.689745 -3.4190826 14.470923 0.69825405 -3.834121 -13.047106 2.954213 -2.5817616 1.6697322 6.1254516	(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-acetoxy-5,6-epoxylathyr-12-en-15-ol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide, an acetate ester and a tertiary alpha-hydroxy ketone.
24830990	1.5380182 4.0611567 -1.5955075 -1.6333482 -4.38263 -3.8144615 1.4167106 -0.37802112 -0.041378707 2.6910563 1.4808831 -1.4137878 0.08594358 0.4816195 0.40448418 -0.72600317 3.697642 -0.6678969 -4.168816 4.2684627 -0.65639865 -5.5245743 -3.620387 -0.59361756 -2.8777237 -0.14790727 0.18974575 1.3161054 -0.7203361 -3.7614677 -0.5764762 -0.7203444 1.46532 5.262959 3.0412889 1.2306253 -1.5952888 2.567608 -0.7922448 1.4957914 -4.051703 3.8382034 5.134821 -0.041810974 -1.6984459 2.0057712 1.5333624 -0.48554367 -3.7984636 -0.9333214 2.407894 -0.96885794 0.5270365 1.2724435 0.58366275 5.7148647 -0.8518277 3.475628 0.3491895 -1.437353 3.7566223 -2.3655083 -0.51063573 7.098646 -4.8844247 0.5421061 2.2292523 1.6298485 -0.13779144 -1.28106 -0.23890655 3.0439649 -5.0802307 -2.1018693 0.34057066 -1.8644261 -2.4937334 2.8567328 1.8686597 2.9416368 -1.8703179 -3.2242908 -0.865611 4.4217362 2.0150821 -3.0226724 -0.53894544 0.8365289 4.31206 -0.92916876 -0.20236781 -1.0557506 -2.5241203 3.1515207 -2.1579487 3.673203 1.4422581 -1.6923745 -3.5705519 -0.118095584 3.3652444 -4.487899 -3.6092021 -1.8054752 2.7261906 0.2798119 -2.8731816 -1.7603344 -2.3072965 4.1404495 -1.2616208 1.3253886 -0.20360321 -1.2829199 3.6053095 -1.2124013 0.86428374 0.5405226 0.07899508 3.026939 -0.8293096 -0.07588261 -3.0124004 0.080725685 2.3887672 -3.390828 3.5098028 3.1591282 -1.4023069 2.8604054 -1.3129508 1.0840697 -6.724655 2.0355332 6.6206317 0.25821579 1.2904687 -0.12159978 7.0787554 1.936126 -1.4515767 1.3625077 -0.29426223 0.8947754 3.6907072 -5.155511 -5.414271 4.3835683 -0.8138077 1.1418377 -0.89416695 0.32755172 -1.9175086 0.7749641 0.6426644 1.5041397 4.4829116 2.283335 2.1099565 -2.9782825 -2.2016075 -0.8258382 -3.9019277 0.7344185 -3.2277575 -3.3741887 8.880257 2.7262592 -2.9527473 -0.9315085 0.16700533 1.758979 3.8392746 -0.60839593 -0.3554981 0.3450653 4.943956 4.02898 -2.1947038 0.39063007 -1.44818 -1.8061264 -5.435896 0.940262 2.2772574 1.213046 -2.9240067 1.9054651 -0.06349391 -0.9054056 6.9800625 2.7735224 3.0526073 -2.4702563 0.78387845 0.6373186 5.2789164 0.6045471 1.4701313 -0.63053733 -0.356835 0.79706466 2.4763863 3.939032 1.1070102 -0.0869095 2.279514 -0.7402633 2.1009367 3.479395 2.4905338 0.4795035 -0.31232822 -0.79777944 5.6955433 0.37996402 -2.1187294 -1.3302573 2.021208 3.1129842 2.511622 -0.027701627 -1.7172832 0.39654195 -4.124476 -1.9538906 -1.0028733 2.4849305 -1.2028134 1.67794 1.4535394 1.7073548 -0.68682677 -0.38081798 0.3594315 1.352712 -1.5631903 1.295243 -3.202066 -3.154052 1.4575642 -2.1432989 -2.799164 1.402889 -1.7116133 -2.8645153 -0.59969026 0.8152595 -2.3435614 -1.1541562 3.447028 0.95211077 -0.5673012 2.5556831 -0.46018785 2.2773006 2.123768 -0.8958354 1.7581673 -1.3048817 -3.3160717 -2.4515607 -2.3533607 0.48798764 -1.1740164 -2.7130456 2.668787 -0.27012363 3.2245266 -1.9077911 -0.58695674 1.8858511 -0.21359749 4.825319 2.2491293 -0.5733119 -1.3296974 1.3537507 -3.0151572 -1.4081223 -2.8526301 -0.4239257 -0.061789155 0.7186329 1.0938771 -2.8890665 -1.6810362 1.7660981 1.9040923 1.2447503 5.147676 -5.5902677 5.503236 -0.5918971 -1.77658 -5.9910793 -0.048178732 -1.0768248 4.7716575 1.8591986	Sulfanegen is a member of the class of dithianes that is 1,4-dithiane-2,5-dicarboxylic acid in which the hydrogens at positions 2 and 5 have been replaced by hydroxy groups. Sulfanegen is a prodrug for 3-mercaptopyruvic acid and is an experimental antidote for cyanide poisoning. It has a role as a prodrug and an antidote to cyanide poisoning. It is a monothiohemiketal, a dicarboxylic acid and a member of dithianes.
18335849	-2.8947577 7.42755 0.6173108 -0.6672248 0.83630383 -13.307544 -1.7839136 0.8784242 3.4168766 2.1500604 -0.12500092 -4.2880106 -2.926224 7.604334 4.401612 -0.70076877 5.3485475 -1.6731384 -15.337251 7.529534 -4.8512278 -8.016968 -2.804738 -4.989897 -4.297574 0.8468902 1.1040654 5.9990425 -0.31477147 -4.348828 -1.8412653 -1.8363764 3.6462016 4.609625 8.532919 1.9942878 -0.065693304 6.2648287 0.44618177 2.706313 -6.3383703 1.8120466 0.24589759 -1.5661047 -3.891052 -1.2575846 3.2832026 2.9996638 -1.4403332 11.396893 6.4373693 -0.09588502 6.7630706 1.089637 5.8582983 -1.4846573 -3.7584085 0.615541 -4.333094 -0.67308044 0.8764974 -3.4324307 0.26648748 2.757112 -5.197282 2.3819623 -0.99438363 2.352667 -1.4429464 -2.922696 -0.19369836 4.8760214 -4.939679 1.6173165 -0.13240197 -2.7747674 -9.738448 7.568867 2.166184 6.1569023 -1.4348102 -4.845334 -1.4892807 2.4616268 -0.41690648 -0.672866 6.191656 -0.48101503 5.406595 -2.3277857 -0.7607491 -2.9999247 -0.80069494 2.274161 0.38696152 -0.8252101 3.7447696 1.9943432 -4.7712193 -3.4448228 1.56826 -2.2190597 -9.815252 -2.6467628 6.978487 0.859325 1.7690187 -2.4397886 1.3622015 2.227596 -3.0962307 -1.2142963 -0.42258713 -1.7732685 9.336274 -7.0062923 2.966976 4.114131 5.4937277 7.1214247 5.10446 -0.5728962 -8.353692 -2.2277002 5.7891245 -11.457383 8.626037 6.5387526 -4.7153115 6.296989 5.044381 1.6039237 -8.793402 6.951889 14.356254 3.6831875 0.63097596 -6.9806156 7.2860956 10.429966 -5.5354977 0.8839916 1.4599073 3.5155213 15.271544 -5.744344 -3.916624 5.6499543 -9.439572 3.2711122 9.539443 0.2055488 -12.356617 2.0437224 -0.765053 2.0803413 11.851519 2.9796114 10.061579 -7.4778 -9.011619 2.3395138 -4.4620557 -3.4483063 4.014651 -4.1230626 16.72183 4.860619 -5.7086415 -1.6048218 2.0645568 5.0947423 6.5023413 -0.69499874 1.9312932 -0.64596033 5.1445637 5.296949 -3.9850457 -1.0772898 2.014477 -1.0060211 -6.5739727 -0.8415161 3.6664972 -3.670855 -2.3214462 -1.4268633 -0.43238512 -0.7519731 8.999426 2.5014343 1.6101475 1.1427104 -2.7823672 3.2326462 4.1661687 1.2334317 -1.1305053 -0.8945808 1.1832792 -6.9498153 4.716798 5.1924005 1.6994282 1.3821654 0.71048295 0.39228818 5.2434607 6.9968667 0.6983977 4.5737524 -2.1461895 -1.4708359 1.9083608 3.4176145 -4.0935917 1.7521118 2.0906987 -5.4404793 0.25845864 -4.4240127 -3.1265461 2.681925 -6.1346135 -4.1256247 -1.5966206 -0.339348 4.060449 -1.1212219 2.6460376 4.434501 2.2247734 0.70820636 -2.9292078 0.2111926 5.32106 -0.360871 -4.0568624 -2.177257 -1.3445697 -4.0484004 -3.5967972 -0.50269777 3.8395154 -1.3572583 0.8797743 -2.051284 -2.7568102 0.8014548 2.979635 4.2321577 -3.1970558 2.2136486 0.20832703 4.568382 2.0615795 -10.129928 -1.4959205 -0.65094256 -3.7137063 -3.9266198 -2.1125474 1.3975469 -3.1440983 -1.330107 2.6291387 2.0488417 3.8169153 0.86757 1.145077 -0.11059344 0.63092065 7.109798 11.664393 4.104837 1.4121897 -1.195874 2.5145395 0.0374036 -2.6847281 -6.272912 -3.4474702 2.847852 5.675818 -6.169461 0.8686619 -3.3511853 7.158851 0.4986584 3.5471094 -1.616375 11.709973 -1.9857521 1.967849 -7.154907 0.8599316 -2.0943918 5.500997 3.4864001	1L-1-O-(indol-3-yl)acetyl-myo-inositol is a cyclitol ester that is 1L-myo-inositol bearing a indol-3-acetyl substituent at position 1. It is a member of indoles and a cyclitol ester. It derives from a myo-inositol.
118796927	9.714501 8.712328 -1.6924456 -2.207103 -7.845312 -4.0646825 -6.2485814 0.48397344 -3.8075054 10.5192175 8.004504 -8.231945 0.114888094 15.102402 1.3297141 0.31364277 15.046139 -1.0449054 -8.870155 5.672915 -9.551773 -5.827081 -7.294519 -6.7800827 -10.282932 2.0656927 2.3224738 18.91687 -1.6815727 -4.483271 1.0294701 1.6649892 -1.1135724 8.869481 14.854433 0.10534799 1.0806725 2.4984565 -5.640688 1.6424669 -5.178703 -1.7224144 11.268947 -1.9001143 -4.254517 -2.395195 4.592539 -1.6971065 -2.7522905 3.9443061 7.788772 -1.4733028 4.7824903 1.3343223 1.5664419 8.471565 1.2013603 5.3946214 -0.32944745 -2.1035943 5.079407 -8.951722 -2.1073587 12.847463 -0.33686864 -1.0747075 2.8652883 3.5141988 2.6639833 -5.515322 -1.2514637 5.2722855 -6.100555 -1.5223467 4.264153 -4.2260137 -4.2069283 14.011601 6.642891 4.397228 -4.2279906 -1.1855394 -0.04867044 10.963203 4.137707 -7.0581126 3.5619316 -4.5208726 17.252739 -7.0414553 3.9916303 -3.7230043 -2.6873899 2.3748965 -3.555623 6.600362 -2.1571765 2.0045502 -4.3350396 1.6022305 3.83363 -7.686515 -7.8416796 0.6078971 4.6591296 4.2380757 -9.22114 -0.05749593 -2.16794 9.305446 -8.338549 0.9486891 -0.8890966 -3.8871818 3.75304 -6.533183 -4.08403 -0.5772861 8.4512205 10.717336 2.9584992 3.7586007 -2.9270277 -1.8970795 6.115803 -11.416619 10.520635 6.7452526 -3.8234453 9.645258 5.365407 -1.5146742 -12.486515 1.5940702 10.204556 0.75896245 3.6462615 5.151147 9.70903 5.69541 -8.480702 -0.5529308 3.7514105 9.051664 3.624997 -7.4621897 -7.8539968 7.696869 -5.64259 0.29763728 -4.8909326 -4.9627314 -10.483082 7.0761456 4.2680655 -5.0706553 1.7688888 6.6637917 8.25071 -4.954824 -4.720817 4.462123 -6.53144 -6.756415 -10.360539 0.17484981 9.505764 3.949328 -0.6697306 -1.7210038 -3.1049023 8.196525 -0.020468086 1.0040238 -2.9376647 -3.1129544 0.87792987 7.947697 -3.7465103 2.751625 1.7856486 2.5680063 -6.8190823 -0.04625435 6.150161 -1.1258509 -3.3211608 -0.019580886 2.259555 4.1839323 8.215255 8.6758375 6.3638153 -7.224974 2.7880445 4.9489336 6.5458107 -2.045867 2.9551568 5.608554 5.5824766 0.6715045 6.3073244 5.3796535 3.3041885 3.2343643 1.2625933 -4.9463787 2.8545694 2.298907 3.5106485 0.09008624 -2.6224658 -3.530666 2.9450643 3.5965438 1.0667946 -5.812169 1.8415619 1.712048 5.40562 -3.993318 -2.9323812 0.04117617 -5.384731 -6.5212817 -5.1195774 -0.80000395 -1.4415758 6.3665986 0.68994045 -0.16139302 7.320283 -1.4790483 3.6077213 1.1766169 4.236843 0.2479195 -1.6110983 -10.648688 -6.911133 -4.923466 -4.0570984 -0.68140507 -4.043122 4.1174817 0.14724153 3.2464643 -3.571034 -2.0848196 4.5342846 6.103993 1.2311347 5.08338 -0.18680471 4.8587275 7.3933706 -5.2532277 -2.3967628 -0.057245538 -5.8325753 2.3940084 -6.4451356 -1.8275543 -8.231619 -2.2920406 4.7406645 -2.1079454 7.16498 1.093359 -2.6455216 -3.0944233 -4.155997 8.19763 5.9294252 -0.4586464 -3.5894358 1.1612694 -2.3872623 -8.313616 -15.020908 -1.3027639 -4.902665 0.6711278 1.8513155 -6.051824 -11.749426 -3.658898 11.255878 6.859234 2.945879 0.2503401 13.181035 -0.43514264 -2.501669 -12.574571 1.7467035 -0.33740965 0.39686295 5.8788047	(20S,24R)-dihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 24 (with R-configuration). It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins.
132274129	-0.3178578 4.641216 -1.7102739 -0.99363244 -2.6298203 -3.8449109 -0.96860105 2.2017183 -2.360196 2.9961588 6.0309668 -4.0305605 2.857243 0.96342117 3.83944 -2.7964618 -0.74483883 -1.5197018 -5.971841 4.2378545 -5.09379 -3.452403 -0.61359173 -4.374979 -3.5573564 0.73407686 -1.208777 4.395776 0.16324933 -5.9878364 -2.5891435 -1.6021 1.7609019 3.4931808 1.5608141 2.45785 0.075214654 3.4942799 3.2405832 1.130865 -2.2621794 -0.23101106 1.026335 -2.73753 -0.83297 0.7224628 5.6050463 -3.6753724 -2.7990437 0.5297288 6.5838256 -1.7844602 2.3289645 3.640685 2.6825397 0.3446238 -0.90935755 -3.289866 -3.8325937 0.21116017 -0.28017804 0.9794088 -0.18097398 1.8012655 -2.4579291 3.9334195 2.6268368 0.253823 0.1351919 0.4510482 0.70028806 0.45435554 -1.605939 1.3137584 -2.692586 -1.4713156 -2.8135262 3.6545293 6.0010448 1.8937516 -1.1688538 -4.0207295 -0.5970369 1.2934381 2.3298151 -2.9921732 -0.638006 -0.85438275 4.172637 0.2701276 -0.26467758 -2.8979073 -0.11276217 0.92121595 -0.5611192 1.8488208 4.151832 -4.161601 -2.1410382 -0.18090157 0.08903894 -1.7789202 -2.3449 -1.5432339 -0.6403658 -0.7046089 0.8518728 -3.6141703 1.3307707 2.084803 -4.367056 0.104400724 -2.9880135 -0.26986876 0.64346224 0.14497143 -1.040815 0.6034168 0.77024716 3.9837286 1.0173625 -0.67368615 -3.0340426 -3.2951741 3.3939707 -4.8308854 4.0236273 5.2731915 -0.3196503 1.5664274 2.916381 -3.6262884 -6.9602146 2.5791626 2.855783 2.2984176 0.8446464 -5.401868 4.83131 1.6096702 0.07852259 1.2904552 -1.0040665 3.3065517 7.0583677 -3.6391206 -1.3028638 4.439389 -1.0709833 0.43560576 4.136311 -3.269882 -5.546785 0.017132878 -0.83807516 0.7627938 3.7595594 0.7616046 -0.6320757 -2.8548913 -2.1799858 -0.14786756 -4.181503 1.2362589 2.0299783 -4.3789725 6.6732974 5.4150543 -5.334872 -1.1894523 1.3628836 0.6622407 3.425847 -0.021837607 4.356986 -2.1591763 6.0253897 2.5535386 -3.6480043 0.38222688 2.5454745 0.03314592 -4.6965017 -0.7596153 -0.03613253 1.9829859 -6.725238 4.8966255 -0.2666312 0.14278191 4.472289 3.243681 0.49832475 -1.3661788 -2.858312 -1.063252 4.0162106 -0.066208385 0.17843267 -0.00991229 -0.7688789 -5.0965023 3.5000374 2.7448912 0.81816614 -0.9065298 0.93579787 -1.5946467 1.4658304 4.3464537 -1.6033138 5.102422 2.2234151 1.5874107 5.409109 -0.09618892 -2.3716288 3.1982472 0.6942159 1.9703577 3.405544 -4.568932 -3.352254 -1.4019766 -4.482381 -0.4803569 5.757756 -3.0417066 1.1330656 -1.8002101 2.5620806 7.650936 0.6519329 -0.8402307 1.0748736 1.406733 -3.823728 2.1095245 1.3541977 0.7688407 1.9099475 -4.432533 -2.9404447 0.98037124 -2.1359863 -2.2505956 4.5252438 -0.17132534 -6.303366 0.98995626 0.73323345 3.2230284 7.1561103 1.1185548 -3.5830588 -0.9341078 2.118008 -2.917552 0.4440665 -5.276821 0.4905768 -1.5444623 -2.0389185 2.1788316 -2.8950446 -0.550048 -0.72154534 0.55258334 3.5340257 2.4849803 -0.9188136 0.5957439 2.9629834 5.5131497 7.4519415 -4.9417844 2.8151102 2.518402 2.757577 -2.465494 -5.1506276 -3.6257758 -3.5715153 3.5653918 4.4854326 -2.5544991 1.3534311 0.4718853 1.4301404 0.48898548 4.2649465 0.6434258 3.1233006 -3.596907 4.517866 -1.0356623 1.2694645 0.027816735 2.3455 0.87064207	3-nitroacetaminophen-TMS is an acetamide that is acetaminophen (paracetamol) substituted on the phenolic oxygen and the amido nitrogen with trimethylsilyl groups It contains a trimethylsilyl group. It derives from a paracetamol.
52921601	-1.2857442 9.53636 3.631288 -2.279174 0.43089923 -22.463346 -2.5673745 0.14677918 8.282401 5.1712494 6.592538 -9.758613 -4.737496 11.709227 7.8181205 -2.7267497 6.73071 -5.457145 -26.868078 13.093671 -5.808367 -13.768176 -7.4317555 -8.8695345 -9.264896 1.6400111 3.0115447 11.592477 -0.50549906 -6.5546017 2.024095 -2.3339207 4.244411 9.182005 16.459167 1.5195792 -2.204319 9.531311 3.0877638 -0.23731308 -10.379655 5.1621504 -2.2899256 -3.0411007 -1.0955908 -1.7981212 2.5546167 2.730577 -0.69787323 18.683456 10.109061 -2.364777 7.93356 2.319713 11.68191 0.6131656 -6.503332 6.4645796 -3.8250551 -1.9037963 1.3728716 -6.313372 -1.6341712 7.2084913 -4.908996 -0.55052376 3.6540775 3.812282 0.2462407 -6.536619 3.1595228 3.598231 -8.646263 5.2476015 -1.2337549 -6.996053 -18.70948 15.7347765 3.1737356 6.9860654 -6.2001595 -8.486731 -4.4821925 2.3708928 4.185041 -2.3292005 4.5877132 0.31158748 11.452669 -5.1756177 -1.4885658 -4.2064695 0.97869617 2.9153426 0.49869782 -4.4858785 9.243204 1.6862537 -2.9157152 -2.8972116 8.216865 -3.7806344 -14.419901 -1.5874594 8.578645 5.4867764 0.51584893 -2.5688827 3.4692166 3.0451932 -6.7677197 3.4904203 0.109051704 -3.8910787 15.709216 -8.893338 -3.2177634 5.4454846 9.591886 9.231684 10.952449 0.7657979 -10.81412 -4.6234784 8.553232 -21.226757 15.515846 10.0458765 -12.426998 7.8844857 0.92627865 2.6686523 -13.665846 12.316909 22.10338 7.0216184 4.153274 -5.010366 13.743287 14.935717 -7.4058433 0.97215235 2.67032 4.0828323 23.111502 -11.211058 -8.383316 13.159632 -12.226074 2.8266947 11.491442 1.6811728 -14.352849 4.5681443 -1.1635363 7.581663 16.502586 8.204279 17.320312 -8.102809 -17.385664 2.07756 -6.206842 -2.1187544 9.926189 -3.405172 28.526127 10.16414 -10.190577 -2.2826345 7.242846 11.996982 9.1141205 -1.573922 -1.2130646 1.0940567 12.699024 9.777262 -5.189325 0.68999267 -5.7050357 0.35444793 -13.58698 -2.607109 2.958264 -4.5388603 -0.7040025 -6.3588967 0.87965596 -0.888464 7.7738824 4.453939 3.695704 5.2639256 -0.50170594 7.5079083 5.7307625 -0.49346638 2.1794953 1.8310838 1.8916883 -3.8691697 5.853006 11.890187 4.5881143 -1.6048391 -2.5327559 -1.3103733 3.5579808 7.6562557 0.80678916 1.3042977 -4.6937294 -4.460592 -1.8712776 6.9313936 -2.3303244 1.0118998 4.9844403 -6.9739485 0.16569524 -3.8334897 -5.121086 8.152413 -6.715695 -7.8592353 -5.4982734 1.6954216 4.682439 1.2574983 3.9066126 8.200296 3.3957763 -0.16121723 -4.660146 0.3778023 8.49047 -1.0249538 -12.38505 -6.8456197 -3.9187326 -3.875809 -2.103946 -1.1877502 7.8726015 2.262341 0.8570704 -5.907388 -3.7254996 -0.35546297 3.1025844 6.3505316 -3.9936497 4.7791657 4.07966 6.6889577 0.93850917 -14.849975 -5.6776843 0.37281388 -6.7857194 -8.430168 -1.3761014 0.23450886 -1.9148928 -2.1950045 6.5630784 4.3060975 7.0767026 0.88419414 1.5384754 -1.7024148 1.4301429 4.849765 15.341685 11.45527 1.2723721 -2.1884859 7.667088 4.978556 -4.284322 -4.889127 -2.4961767 3.4119093 10.4352 -8.276494 -1.3039473 -5.1924896 12.261943 4.575037 3.0873015 -3.3449488 17.220083 -1.5635062 5.0525994 -13.305066 -0.69348913 -4.3620844 7.9904957 6.545003	6-O-(trans-feruloyl)-beta-D-galactopyranosyl-(1->4)-D-galactopyranose is a disaccharide derivative consisting of two D-galactose residues linked (1->4), feruloylated at O-6 of the residue at the non-reducing end.
5198	1.1728492 1.5296282 -2.4383082 -1.8525081 0.037225455 -0.9820711 -3.217775 0.49546832 -4.5696435 5.0350323 3.7380192 -2.459198 -0.935554 -0.21526307 -0.095159754 0.27837488 3.8809288 -1.4290407 -6.075503 3.9384913 -5.098567 -4.097779 -4.371479 -2.766428 -2.9612136 2.609016 -0.14064755 6.450372 0.2391335 -4.9603395 0.044786647 0.6480682 -0.8624284 5.6585956 4.3170576 0.73721206 -2.1324313 5.1870847 -0.0005280536 0.8750904 -4.436953 -0.5397451 2.4872298 1.1937096 -1.3211654 -0.5850597 2.5320399 -3.1019824 -3.0562313 2.9401476 3.160506 -1.0652074 3.9235914 0.6064851 3.9143167 3.1103418 -0.47391585 3.0424101 -2.815318 -0.7072241 2.3112772 -1.6007276 2.9823608 5.2008915 -1.9857347 2.1216993 2.0008368 -0.08008872 1.7496775 -0.42128056 -1.3587089 2.304826 -4.6892824 0.6084484 -0.69512564 -2.909152 -0.4206401 2.625573 4.652233 2.5761733 -4.425142 -2.0012934 -1.4243898 4.153759 2.527951 -4.6901045 3.2208323 0.8755503 7.400926 -0.8869172 1.3425863 1.3911514 -2.687334 2.6439273 -3.727798 2.8497636 -1.545718 -2.085192 1.3538301 0.48663592 2.4794424 -2.323093 -5.5919876 -0.83680505 2.983887 0.9380292 -3.0215359 -2.5793974 -3.6267476 7.481316 -5.7501607 -0.17234492 -0.77556455 -0.21274084 2.1520116 -3.3799877 0.6150774 3.2291858 -0.08739099 3.8129582 1.1982613 -0.77201307 -2.014347 -1.5466082 3.779755 -5.855268 7.4898667 3.3878381 -0.9901556 5.608474 5.2689643 -1.1702013 -7.6559124 7.1850796 4.0044227 -0.47336245 3.2783697 -0.40086782 5.3121195 1.1306058 -2.573903 -0.3761173 0.17507112 1.2764608 0.47735158 -2.7623904 -2.443044 6.497019 -4.7687535 -0.016220093 -0.8846962 -0.35390317 -0.61440164 1.1559136 1.555177 -3.2301383 5.1305447 0.37081414 3.7501273 -1.8406965 -5.866179 -0.88527375 -6.8043175 -1.5798615 -2.1018152 -3.5394514 6.9566474 3.928249 -3.3428102 -0.5252415 -0.42930308 0.9758567 2.6357114 0.5892807 -0.48212612 -3.31599 2.563268 3.7318146 -5.0151186 -1.6018139 1.2508185 3.0932631 -2.8119082 1.6015878 2.548458 1.022387 -0.93766284 1.3095143 0.59076494 1.2474779 5.7291627 3.262091 2.3011088 -1.2912982 -0.61142004 0.2412228 2.4756386 0.8232244 0.83104336 1.6706488 0.21305296 -3.2537572 2.4690413 3.8494248 2.1497455 1.0314546 0.9517032 2.3641057 -0.87299573 3.2647946 -1.8546814 1.9987266 3.0767057 -2.097448 3.8798478 1.9351625 -2.12208 -2.7754898 -2.308616 1.1822509 2.2125173 -2.0269704 -2.1436617 0.51539665 -1.5007248 -1.6380657 -0.16240393 -2.0173602 -1.306774 1.9673554 -1.5096948 -1.746012 0.36072895 0.11952806 0.81873006 4.7405195 0.30310166 0.33650133 -1.0567832 -0.45248154 -0.6945097 -1.4966123 -1.1585355 0.82840717 -3.5216873 -1.6442758 2.9940596 1.6908336 -3.1500275 -0.44805142 3.2175426 0.12929606 2.289038 4.0596 -2.7338371 1.2233496 4.0499706 -2.5819151 0.39624822 -0.9135855 0.19713035 0.29718128 -1.6623297 -1.1232744 -1.9489172 -0.85980725 0.12361512 -0.09385542 4.9907193 1.7278131 -2.9349687 -1.9951375 1.1873479 1.120707 5.9556007 -3.898593 -3.5409055 -2.0666325 -0.7014229 -2.3192022 -6.151409 -4.30228 0.022317767 0.3141636 1.1101855 -2.4887328 -0.64156854 -1.9458148 2.8663852 1.5002366 2.01084 -2.5753932 4.9092507 -2.432426 1.4318796 -5.363584 1.7467275 2.4582202 2.3316963 2.7536488	Semustine is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-methylcyclohexyl group. It has a role as an antineoplastic agent, a carcinogenic agent and an alkylating agent. It is an organochlorine compound and a member of N-nitrosoureas.
11212932	-0.74469686 9.19808 -0.9879514 -3.3747332 1.9357141 -14.354915 -4.664101 7.402735 4.9387774 5.3736825 4.400401 -14.1663475 -3.162192 7.790444 3.0503135 -3.4823928 1.1472257 -3.4695933 -19.905363 7.2277184 -9.287555 -7.551918 -12.426398 -6.5924644 -7.224119 2.8105674 -2.6675017 5.61075 0.036105752 -10.513161 2.0299056 0.7185589 4.710862 6.4645424 11.503118 1.243691 -0.81057775 8.496364 5.361581 0.3235072 -7.9825187 0.64693224 -2.1580687 -0.980147 -9.489077 0.6120068 1.4538364 2.4102638 -1.5483257 8.091678 7.7583146 -1.7045462 3.8883173 5.725002 7.6388087 -1.5306976 -0.35730034 -1.8995782 -2.9570754 -5.6841893 -0.61157936 -6.165787 5.5318623 5.6162424 -7.634344 2.4971316 2.4118297 2.9980295 -0.55263835 2.1884186 1.4372772 2.4733646 -8.573174 0.45032704 -3.3898652 0.17862117 -7.5055985 7.4446754 2.0041063 5.8420563 -5.300708 -5.8726296 0.84871966 8.130796 1.2776585 -1.8263919 5.7398157 3.374077 6.303691 -6.097572 -2.327617 -3.332437 1.6718997 0.092320815 -2.1460295 -0.3933107 3.537931 -2.1004007 -2.8166134 -1.357312 3.2379873 1.03639 -9.0482025 -0.64344573 3.470656 -1.4088132 3.2157776 1.5505875 0.029803455 6.8664846 -5.240195 0.5374697 -3.8060234 -3.9089456 8.525112 -3.7089317 2.4303143 3.8621738 10.906282 8.722017 7.539427 -0.9305497 -14.64521 -1.077272 5.652833 -8.691572 16.267109 8.079518 -4.092575 5.009709 5.6578712 2.075789 -9.398217 9.438508 16.53241 1.7458541 1.966893 -1.5474813 16.10862 7.180325 0.19677885 -1.0904351 5.793519 8.312141 14.959056 -8.669943 -7.001734 13.644582 -12.352375 1.9221944 9.007509 -1.2785165 -14.455268 1.5978887 -2.3892117 3.2677815 13.976645 8.960481 10.707027 -4.918314 -7.0596123 -0.9279373 -9.681792 -5.323397 2.0917897 -10.673717 22.052086 6.4683623 -3.5345676 -0.5153415 1.1386037 -0.51119137 9.198237 -4.5338807 2.9265745 -1.3998579 9.164336 1.7386979 -0.85763997 -2.256157 0.3560472 -2.3333046 -3.5537312 -3.7826452 10.534996 0.22308894 -3.3802056 -3.3184042 1.6725122 -1.9739854 14.269099 3.4980338 -0.1273193 -2.6188064 -4.181704 3.5071468 -1.4547879 -2.088499 2.2212224 -3.1020546 -0.7300187 -3.2700222 5.1690288 8.519124 2.1115322 -0.020222351 3.1069424 -5.8743763 6.70865 6.4863315 2.622962 4.9015517 0.11074917 5.3193717 2.7219498 7.7142777 -0.7608677 4.592732 4.1926026 -2.8163185 -0.45177993 -10.886354 -6.0845942 4.3912544 -10.82264 -5.0951257 -4.5744205 -3.2093139 0.10986252 -1.1781788 -0.89592946 6.3704834 -2.5252988 -1.535527 -0.05583991 2.6668916 8.67463 0.4718668 -2.3932738 -3.1255136 0.8652699 -6.7275114 -5.356355 0.74321705 3.7973638 -2.6534402 1.3305146 -5.067131 -4.963011 -3.5567672 8.035841 5.0942554 2.45279 3.1000764 0.857486 6.503197 2.165739 -13.522084 -3.853846 -3.0714753 -4.0811462 -5.405492 -0.6670879 3.1899867 0.5036989 -1.6293516 4.115323 2.097081 3.2254667 -0.6645464 -2.183655 4.3008394 5.730713 2.317392 13.878944 1.3118308 2.2745972 -3.2740986 -1.4717445 0.20014499 -1.0144966 -4.661313 1.2222238 -0.5595654 6.7082615 -8.041919 -2.1725423 -3.7290695 4.2453628 -3.230068 8.531506 -2.3072014 9.211302 -5.5163617 0.647273 -9.333436 0.16558866 0.90169036 2.4452548 2.7617245	S-adenosyl-S-carboxymethyl-L-homocysteine is a sulfonium compound that is S-adenosyl-L-methionine in which one of the methyl hydrogens has been replaced by a carboxy group. It has a role as an Escherichia coli metabolite. It is a sulfonium compound and an organic cation. It derives from a S-adenosyl-L-methionine. It is a conjugate acid of a S-adenosyl-S-carboxymethyl-L-homocysteine dizwitterion.
129626723	-1.3018142 7.1690187 2.4685218 -1.929492 1.5114245 -16.965923 -0.21347812 0.746106 9.023598 4.0724893 0.09988719 -4.8982067 -8.436959 6.1547456 3.2124212 -2.1250727 4.59919 -5.481736 -23.009605 8.445814 -5.313837 -13.633912 -9.112963 -6.622731 -8.761504 2.7076015 0.62275904 7.970274 0.30002612 -6.088714 2.510107 -2.4798834 1.4739647 8.224564 16.312183 0.416162 -5.5869737 12.40621 0.8198078 0.9035703 -8.878339 2.0238414 -2.0317426 -0.48509678 -4.883408 -1.6413343 -1.9705182 6.2233114 0.6276164 19.006554 6.6938825 -2.5739467 8.819835 0.8687263 12.89742 -1.0009563 -2.549118 6.1783495 -2.984909 -2.8814948 1.3156378 -7.2156334 1.792994 8.060135 -4.2780123 0.7047568 3.6915188 2.4775193 0.34784058 -5.4800134 0.27072844 4.247011 -9.999841 5.7151303 -0.68761384 -4.9339523 -15.172301 11.525909 -0.2610483 4.29491 -10.877545 -5.5980906 -3.6103213 4.827921 4.941874 -2.568406 7.3331895 2.294072 10.608177 -4.7044616 -1.9568021 1.2529924 -0.13692257 2.0653167 -2.6066856 -5.0324264 7.1152596 1.692853 2.7197168 -1.1643509 9.218076 -0.14375645 -10.97591 -0.6019759 5.566484 4.988376 0.3338597 -1.0397491 1.8106484 6.6803274 -7.283922 5.8014297 0.60109484 -1.9221092 13.146769 -8.156407 -2.8326218 5.308658 9.457152 8.300701 9.388406 3.999741 -10.537879 -2.9810474 4.440006 -20.70836 15.809 8.492286 -9.695056 8.699744 3.4565852 0.1230693 -10.712432 15.057844 18.986927 4.2750254 4.739896 -1.233707 15.589612 12.00114 -8.54965 0.18984938 1.6188908 4.0804396 19.8258 -10.288082 -8.21909 16.609682 -13.701391 2.3277793 8.484606 4.128619 -8.259557 3.8136916 -2.408051 6.643291 16.898804 10.512788 19.33828 -4.604594 -17.371267 1.8425996 -7.7834907 -2.870626 6.1937985 -1.8895105 24.640005 9.389609 -10.464952 1.9936824 8.856772 12.518538 5.3698177 -1.1053108 -3.1480136 -0.8178843 12.876399 11.731095 -6.5057077 -6.140737 -7.987042 1.7849671 -10.158751 -0.8488348 2.8306875 -1.8487003 1.0875392 -5.472585 3.7240968 1.0498644 7.2098794 8.2743 1.7508192 4.970607 1.0886778 5.1485634 1.8846333 2.7598848 3.2824504 2.4883487 -2.1032705 -1.9203441 5.8499928 12.876819 4.6599793 -2.4466846 -2.5047257 1.7358701 -0.5696793 7.1572404 0.063891195 -3.669577 -5.6016183 -7.2142878 -4.409812 7.522991 -2.7741416 -0.14922112 4.971762 -4.554851 -2.4390333 0.31493014 -1.4255974 8.499148 -8.013509 -7.6362886 -9.701558 2.4587498 3.1043615 5.1644993 0.72422314 3.5849204 0.61953413 -0.012412772 -2.0566123 2.6088238 12.425926 -0.33006686 -12.247333 -4.8672976 -2.7276938 -0.7923933 0.27498913 -1.5173584 8.206251 1.825976 2.178333 -5.8688254 -2.256751 -1.2852397 4.21829 2.322282 -5.306082 5.5544357 5.3693976 6.0507493 0.67082554 -14.804193 -5.6554017 2.809838 -5.7130914 -5.7291355 1.5513226 -2.9594107 3.8004508 -3.346816 5.3172054 2.7731354 8.79153 -2.2495413 -1.5160009 -0.70931095 1.8105121 1.422157 12.582384 12.397835 -2.691932 -7.4957657 6.4051056 4.372866 -1.5325395 -4.5052323 0.20524225 -0.5298624 9.793707 -7.125138 -3.5334177 -4.023999 10.715456 3.6225955 5.591936 -3.87324 15.73974 -1.8739688 4.4957476 -14.533873 -1.0975248 -3.5890486 6.2369003 4.7412953	6-deoxy-alpha-L-Talp2Ac-(1->3)-beta-D-GlcpO[CH2]5NH2 is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is a disaccharide derivative and a glycoside.
11966192	4.87283 20.66553 4.67726 -5.996706 6.722446 -24.30582 -2.2231488 14.7569 6.362416 13.15832 13.836457 -13.56687 -2.0927472 9.2023945 5.8800855 -8.103588 8.058724 -1.4238192 -32.875984 14.886809 -19.36479 -17.85506 -19.754425 -15.640685 -16.061222 6.7747507 4.39334 17.173473 -6.8564515 -14.051971 -0.1898201 0.055923708 3.964386 15.800075 19.144413 7.3021173 3.8641393 18.751799 0.3411389 2.7574983 -12.873193 1.4868617 -4.7317286 -7.735613 -19.216158 0.350365 7.5539684 0.9234085 -2.0491805 10.72261 19.1817 -0.7476809 11.820049 10.764672 17.924273 -4.6748753 2.723236 -0.44446868 -8.2456665 -13.412811 4.2912364 -11.712895 12.047848 15.953694 -5.9121046 -1.3801197 5.894474 1.7140958 5.055605 4.0699215 0.7921069 8.460952 -20.629864 9.061854 -0.826787 2.1513405 -17.869356 9.914034 5.2031517 6.028016 -8.042321 -9.956793 -1.26361 8.271611 2.095321 -2.2447798 12.390298 6.9089785 16.099567 -10.175761 -4.9416385 -2.1256702 7.4374604 4.015983 -5.920802 -0.7885668 14.473197 -2.4729419 5.5309157 2.8111844 10.046288 8.960711 -12.339917 -2.08824 -0.6953137 -2.5616906 1.6187469 0.67001665 7.6152663 21.377 -17.774582 -4.4409094 -11.536419 -2.9822006 13.976773 -3.4134758 -2.8907058 1.9840589 12.191197 13.668623 16.695726 -0.7559368 -25.919285 -0.3057902 10.686413 -20.681034 28.536009 14.430706 -4.526641 20.512625 12.625581 1.2489302 -18.048721 19.442204 27.309748 0.8750571 7.6151676 0.25031513 27.91112 16.933393 -2.1200492 -5.076806 4.9817405 16.856358 27.64423 -22.584879 -7.6451902 26.385332 -24.315151 4.991341 17.181139 0.21494664 -23.743141 4.3079643 -7.846888 6.3961287 20.861526 20.98319 24.633709 -12.260148 -14.8956375 0.6095977 -22.67751 -9.63752 8.44409 -11.152606 31.222612 11.475087 -15.656689 -1.971855 7.134494 11.509673 12.948825 -6.834105 1.2050275 -6.440329 24.752712 9.925639 -2.4359217 -3.9232075 1.2679582 -3.4787002 -7.2512903 -1.3925457 15.439399 1.6955261 -1.1016389 -4.3868637 2.4021902 -2.212884 16.194963 11.6387415 3.6561723 -4.3390408 -5.091715 8.303201 2.9575255 -3.208898 -2.8215923 -2.1003432 -8.158132 -10.717405 12.973412 17.004295 3.056967 3.2262468 2.071202 -3.5180156 11.665232 13.442557 5.009194 4.989453 -0.157083 3.1074433 1.2185228 12.179641 -6.51694 8.88262 13.129054 -1.6862355 -3.7369087 -8.77464 -8.226903 9.136639 -16.17875 -10.565265 -6.0157948 2.900486 1.9538064 -2.4616547 -0.33249462 12.08658 -7.3670278 -4.97616 -1.3772204 1.9902498 17.889494 -3.3951414 -3.8553894 -5.0308943 6.0758753 -0.038353845 -1.9027318 -5.2520633 12.6700535 -2.4707901 1.2921116 -9.084667 -3.7695835 -1.3908204 14.870909 8.02163 5.22863 0.9463682 -2.0154 7.743358 4.636967 -21.095284 -5.8993754 -2.9061816 -3.626311 -10.192314 -4.477454 -2.2152345 6.603262 -4.0312643 9.596581 2.8539221 9.028761 -6.9670663 -0.41708422 6.548038 13.165182 -2.4141388 23.044828 6.950558 -3.588844 -13.800168 -0.41809735 2.3203714 1.3750126 -6.2648826 -7.5676293 0.15018333 12.993992 -11.097986 -0.38312998 -6.447416 9.925707 -4.993416 14.066061 -4.74822 15.485425 -5.8139124 2.6934786 -18.023779 -2.347221 8.277089 7.610117 7.759458	4-hydroxybutyryl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-hydroxybutyric acid. It derives from a 4-hydroxybutyric acid. It is a conjugate acid of a 4-hydroxybutyryl-CoA(4-).
474521	2.9459174 5.3518147 -2.35635 -0.01896593 -4.1496015 -2.360279 -4.7232337 -0.25802535 2.3215172 5.673463 3.7027261 -1.8024852 -2.5075772 7.9633837 0.44415873 0.045127258 9.1269 -0.49638754 -7.7224755 2.868431 -1.8197695 -7.1669984 -7.6497374 1.856271 -5.6830544 0.6601214 0.558727 8.576513 1.2248944 -3.2172425 2.6979206 -1.855173 -1.7134814 3.736246 8.63009 -2.1673725 0.5224536 3.26253 -2.6443608 -2.3322308 -3.387386 3.1236782 7.93827 -2.2972531 -1.0138203 -5.905794 -0.21300036 -1.8029636 -1.3178744 2.8922267 5.7780986 -2.87922 4.218098 0.118003525 2.1185212 5.3108025 -2.0540993 4.510188 -1.1572126 0.8194311 5.62036 -3.7592127 -3.1966507 9.650242 -1.2321157 -1.05232 3.6566813 3.8804286 2.83492 -2.164176 -2.5447018 -0.15732557 -3.0850196 -0.04061216 4.4730716 -1.7231581 -1.7115748 8.657696 3.621833 4.7726345 -4.416933 -0.5404942 2.2708786 5.6529016 1.2351685 -4.356602 3.327384 -4.4503527 8.569611 -3.221725 1.7881203 0.51695704 -2.7636895 1.4751732 -4.2024574 2.527661 0.4658525 0.65646654 -1.5690976 -2.6122584 2.8400388 -6.346663 -6.5264063 0.41649082 5.049342 4.467646 -2.4584587 -3.9581501 -2.5161579 2.9391618 -3.0018148 2.2952151 2.941282 -0.85366553 6.4961615 -4.0642056 -2.025831 -2.353779 5.3834352 4.7332993 0.16758858 2.116795 -2.7439718 -1.9861596 5.308129 -7.5929 6.574834 0.9836223 -2.6196804 6.1893044 1.013236 1.8655534 -8.362783 3.9585886 10.147593 0.7896064 3.454359 2.2156281 4.67765 5.84223 -0.78411525 -2.5947556 0.25995386 3.9963028 1.5906196 -2.3035762 -4.066046 5.3986177 -5.155987 -1.7599617 -1.7925223 0.07562064 -6.6444755 3.792778 3.9416041 -2.5996113 4.4755454 3.699546 2.8470023 -3.851132 -4.146978 1.3773307 -3.4305522 -2.6827574 -4.701791 -0.17102501 9.379155 3.4015331 -5.7140565 -3.6634123 -0.8534687 2.82466 1.7066771 -0.74504095 -2.9143298 -1.877555 -0.1111029 4.244968 0.69723094 3.4530268 -2.9808629 2.494407 -5.4733877 -0.62528956 2.2267044 -0.9419177 -4.1218276 1.2068622 3.7680197 0.13576469 4.458213 3.1211395 1.2863693 -1.4585633 1.2222056 0.57751 5.5470023 -1.111527 2.6122973 4.0122337 1.8815584 -1.0954844 1.7035949 7.4251657 2.6356733 1.4346671 2.8041775 -2.9441292 2.539222 3.065022 2.1503704 -1.046538 -2.181836 -6.456072 0.49891388 1.438411 1.3341281 -3.180069 0.38584527 1.0076385 2.5001023 -4.7165604 -1.3422636 1.3874294 -2.6639607 -4.370174 -2.5769708 -0.6475698 0.46363202 4.309123 -0.004568074 -0.7099132 5.920799 -0.43501264 1.0423356 1.3838341 2.3874164 0.6564582 -2.687121 -7.1499453 -2.6076748 -3.0950472 -6.3487186 0.29188153 -1.838527 -2.4306998 0.8319554 1.3804646 -3.7957191 -5.4484854 4.241692 2.446073 -1.5757043 3.3014662 1.8352244 4.7021184 4.06156 -3.3496149 -0.84976304 -0.13126796 -5.598915 1.0521691 -2.0550532 -1.8115796 -5.076034 -3.1933682 1.0378238 -1.8704295 3.6292386 0.9153744 -0.90561604 -1.5315125 -2.3568323 4.2007046 4.806377 -0.9665061 -0.64258033 1.641923 -2.2993336 -2.8190093 -9.838266 -2.9197993 -2.1125536 3.9261222 0.30541438 -5.264811 -9.923388 -1.7159015 6.7191153 2.8174882 1.2101915 -2.6630743 10.006614 2.0267978 -1.5557295 -9.107941 3.3003542 -3.7422633 -0.4269122 5.8397903	5alpha-epoxyalantolactone is a sesquiterpene lactone that is the 5alpha-epoxy derivative of alantolactone. Isolated from the root extracts of Inula helenium, it exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a naphthofuran, a sesquiterpene lactone and an epoxide. It derives from an alantolactone.
5459864	1.5465508 3.3277533 -0.37329605 -2.1814647 -2.0178607 -5.755959 -2.8137178 1.34413 -3.261174 3.3860445 4.090179 -3.568197 2.8700633 -0.99708325 0.69106233 -2.8032024 2.9529712 -0.07338521 -6.3086524 2.7995203 -0.5029986 -3.2793524 -0.4905688 -4.938104 -2.6588085 0.5295677 2.9658165 5.396769 -2.412394 -4.529365 -2.008002 -0.27121505 0.28321478 3.504612 4.554339 2.999593 0.23413685 1.513308 2.2527964 3.4762003 -1.1799821 1.1740614 -0.1519998 -0.830169 -2.7805908 1.9835347 -0.7935805 -0.0788849 -1.7517943 -0.28428105 2.908085 1.3630053 -0.18835972 2.023835 0.5590679 0.74339193 -1.3408641 0.70216775 0.55315846 -2.228569 1.5934426 -1.3108543 0.301397 2.283588 -3.0111184 2.3774111 2.0908403 1.6337154 1.7489163 -1.6145189 4.480681 2.4136622 -5.1825395 -1.0836356 -2.2955275 -1.6705374 -4.3146634 1.6856768 1.8011681 4.142029 -2.2670805 -2.0613377 -1.6587921 4.1327343 1.4597145 -2.064592 -4.0683575 0.117572375 1.4443339 0.090577975 -0.11627729 0.03526184 1.3577697 2.6975482 -1.2221745 -0.10539783 0.0035381913 -2.6144073 -2.898121 -0.17632414 2.749698 -1.4422001 -2.832484 -1.7791481 -0.37935486 0.5326753 -1.3788012 0.11264394 0.4921293 1.4672941 0.23610555 -0.20229448 -4.0026207 -2.6085649 1.5183316 -1.530346 -0.20459247 4.250134 1.4526985 4.0198126 2.1456141 -1.4964815 1.9260005 -0.5942131 0.92441016 -3.3867433 4.11085 3.8159795 -1.9589611 1.4480239 1.6933789 -0.65901005 -4.131886 2.5286245 3.3970246 -0.36640185 -0.79918855 -0.80411494 6.6203957 2.3384924 0.3738852 -0.17687045 0.28889328 2.1828506 4.1059012 -6.6704884 -3.3828602 2.9502645 -1.3462579 -0.2679382 -0.7632862 -0.8750717 -2.5546756 1.0915933 2.4811296 -0.25459808 2.0289097 2.2304692 4.2710595 -1.6533043 -4.8852053 1.7818582 1.4680239 -1.8374493 1.422567 -1.7997568 4.935038 4.546796 -2.2632492 -0.50865585 -1.0963194 3.8524344 1.3066642 1.4667704 -0.5596607 0.3699394 4.446997 2.463369 -1.4152048 -2.2189746 2.4946182 -2.6789122 -5.2465615 -0.69474113 1.4153643 0.9289718 -4.2874007 -0.5027372 0.15531519 0.35587808 4.2073307 3.2419074 2.7053835 -1.1409664 0.14329842 2.9764016 5.403263 -0.408095 2.3729992 0.3359707 -1.325315 0.26286367 -0.06606971 1.8584049 -1.3400668 -1.6908337 2.896109 -1.3650436 3.123431 0.22656617 0.32747877 2.4147034 1.9923571 -1.7555196 4.6192307 -1.0495714 -0.91515064 -2.6424007 3.046087 0.14624211 0.11130491 2.9773827 -3.812756 2.3019009 -3.7439067 2.3630688 -2.385487 1.4141214 -0.73111296 2.3396356 0.47028106 2.4376678 -1.6755137 -0.760671 -0.11381498 -0.681955 0.9677269 -2.4218585 -3.2615159 -3.1307712 -0.77426714 0.800865 -1.4402075 -0.4714126 -0.527814 -0.89379656 -1.2944697 0.44757408 -1.9847231 0.9976059 3.366087 0.77218413 -1.3970788 1.6876359 -0.10949834 -0.24320221 3.2257984 -1.1919314 -0.31000853 -2.2772522 0.242393 -3.9262998 -1.3737377 -1.7086442 -1.0229223 1.6935476 4.60471 1.183095 1.5932716 -1.7312326 -2.3800728 0.33277857 2.0958157 2.6014013 -0.76865166 1.8738377 -1.1891756 0.8770064 -0.7774768 -0.60099006 -3.619904 2.8553367 0.70837355 -1.0569565 -0.22525764 -0.06356315 0.803546 0.2403764 1.1193342 1.1745408 3.6453993 -1.3008512 0.07055548 -0.39839676 -0.7136087 -1.4777101 0.5148705 1.0541322 3.7162845 2.6008651	2-aminomuconic acid is the 2-amino derivative of muconic acid. It has a role as a mouse metabolite. It derives from a muconic acid. It is a conjugate acid of a 2-aminomuconate(2-) and a 2-ammoniomuconate(1-).
70697783	9.541275 11.713565 1.6542326 -13.7262945 -2.4379418 -19.542934 -9.149197 5.964592 -1.9047737 14.197006 12.063015 -21.403702 -3.0160692 9.781692 1.012531 -5.847738 6.83022 0.22923106 -27.574608 9.50504 -19.214685 -17.27322 -13.055974 -21.363897 -17.472404 14.137324 2.1665084 30.291227 -8.768448 -13.836213 4.5739403 -5.059487 -3.8582075 16.942625 27.577873 6.4913177 -12.505551 26.509003 -9.906791 10.775967 -12.359159 -9.601414 9.554685 -2.8473325 -15.563197 -6.4310765 -0.40648344 5.5015864 -2.2064106 24.094297 17.683115 -0.67701006 16.51901 5.676575 14.613757 -3.8788292 3.6398253 7.4343634 -2.5955153 -4.684164 3.2466705 -26.928118 -1.4083207 31.344486 2.9731045 -1.052017 2.87272 4.0746813 6.642202 -9.650716 -7.437105 3.1082063 -15.079582 8.2174635 1.7548769 -7.929921 -10.221038 22.688942 4.1932592 8.429676 -15.902395 -4.17039 -1.7050209 19.161755 8.730245 -9.8083515 13.922012 0.35548368 33.88579 -14.927941 7.042266 6.1991634 3.8147306 0.81180906 -1.8424776 3.3761284 2.221182 3.7151968 2.6503277 8.607115 10.647383 -3.1709898 -19.8173 0.2919053 -4.20409 13.743252 -6.3325057 -5.428865 -1.6394376 22.227314 -17.445696 11.276416 -5.151596 -2.459385 12.757658 -10.172801 -3.3394876 7.961681 18.299416 23.910439 23.29008 10.6737585 -17.492453 -3.6318898 14.572028 -39.014297 25.688536 21.922365 -7.084477 17.81892 23.008951 -8.430313 -18.695461 13.48469 23.629927 0.6948759 13.588113 8.09958 30.53628 9.030669 -21.15025 3.4038625 1.8509228 12.576955 22.734602 -29.374197 -15.055215 24.003813 -20.065945 4.262441 2.9368057 -2.77383 -18.599346 8.35171 -2.3043559 4.0813417 19.1151 22.897781 32.45323 -4.7209415 -26.096397 5.1678514 -17.454788 -16.422619 -0.044817567 -0.59380704 25.63332 17.672604 -14.229497 7.3059835 6.603145 21.4369 0.0618109 3.6696236 -8.454002 -5.161378 21.479586 21.323267 -23.129784 -19.978365 -3.5985305 11.238705 -15.605862 1.4443047 16.94585 5.33361 -2.9518392 -1.3964493 12.598105 17.905151 11.801977 26.855797 0.9009495 -4.958595 2.7908514 4.4024963 7.8467646 11.330273 10.530509 7.5687094 -3.9691432 -1.7297937 14.799816 18.227007 9.580814 -5.155625 3.4499722 0.76403356 1.6975572 10.413472 -5.040396 -6.8047476 -2.5868328 -20.127403 -1.4570565 5.9768915 -9.010075 -5.9352036 11.521079 -7.0951385 -1.0789052 -0.47421965 -11.726056 9.507202 -26.070131 -7.750922 -14.939517 3.046069 -7.7898583 20.567118 -0.069823965 3.0305614 -1.2201443 -8.601215 5.1905594 5.1183043 24.627647 1.5073881 -10.155326 -7.7836857 -10.44043 -5.797398 3.3798754 -2.184169 2.175736 6.699052 2.869555 -2.5025775 -9.867945 2.3414326 11.172147 0.82474405 -6.513984 7.1937914 3.9757926 6.9800344 12.66833 -18.898893 -10.693443 -0.13488376 -7.421821 -6.5064635 -4.7171626 -5.82127 4.0546474 -4.8220987 4.6706953 -10.42839 19.257174 -5.80763 -8.573531 -9.601829 -3.3903832 9.745114 15.674303 15.619486 -6.9355083 -10.326431 12.112709 -11.795888 -17.36412 -6.405549 -4.0038476 -0.15370527 17.366447 -5.0615835 -11.924423 -4.809037 22.46213 12.637687 16.035355 2.4414406 26.972315 -2.992937 1.4141498 -28.019058 7.119154 -5.861249 8.735567 13.181136	Beta-sitosterol glucoside-3'-O-hexacosanoicate is a steroid saponin that is beta-sitosterol substituted by a 3-O-hexacosanoyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Acer okamotoanum, it exhibits anti-complement activity. It has a role as a plant metabolite. It is a steroid saponin, a monosaccharide derivative and a beta-D-glucoside. It derives from a sitosterol and a hexacosanoic acid. It derives from a hydride of a stigmastane.
134160271	2.103189 13.242566 7.1849937 -8.648587 3.3124528 -23.018927 -3.4599247 6.1701612 4.144315 6.2968097 6.5681343 -13.506897 -5.713344 1.2766248 1.1523185 -6.9314113 3.2355883 1.0328441 -31.557976 7.9434648 -10.866679 -15.560032 -6.7187104 -19.234724 -11.498593 10.149807 1.509862 14.211529 -6.228789 -12.443497 2.5862436 -7.46697 0.36825976 14.118584 22.43632 6.752689 -9.498773 24.90896 0.3486952 8.972339 -13.873226 -7.248716 -2.5445561 -3.5882616 -15.064302 -0.5752667 -3.631699 9.874733 -1.5633271 25.585693 15.064934 2.9603338 13.991172 6.484265 18.685951 -7.528186 -0.20508611 4.5089507 -2.8885329 -4.448072 -0.16537803 -19.759205 1.9026328 19.95251 2.4002814 0.7033427 2.718888 0.8473174 5.1528144 -7.956009 0.13520414 2.9801235 -13.408037 11.88018 -2.418353 -4.4105306 -15.312495 17.685783 -0.4849003 4.927707 -14.753263 -8.607233 -3.6318324 10.361987 7.047316 -1.2404581 12.697484 7.828425 21.14882 -11.978982 2.9275498 6.4400797 6.594362 0.9001787 0.18552807 -5.22771 11.169706 1.6609068 7.9180064 5.514162 14.020211 4.896318 -16.621496 -1.4213059 -4.62632 9.571002 3.027114 1.6126138 4.4999995 14.949551 -10.085637 10.226366 -6.291247 -4.1429687 13.315468 -6.6845236 -6.5448813 8.270896 16.404861 15.510057 22.134895 5.9590282 -18.286413 -5.1268435 9.045758 -34.632008 21.864748 20.039856 -7.0913277 15.440853 13.614503 -4.985685 -13.932234 18.031853 27.55607 2.1716995 9.829347 2.6531067 27.9445 11.5257225 -15.294211 1.5477772 2.207502 7.916847 32.39869 -24.548607 -12.546597 26.012783 -19.936844 4.819858 12.970142 3.9980447 -15.83652 5.956252 -7.504592 10.835212 22.567936 21.521 34.768967 -5.7571125 -28.231625 3.541376 -13.362791 -10.715261 14.184636 -1.2935942 32.32647 17.303585 -14.360701 10.1136675 13.545973 19.994041 3.8339558 -0.9544413 -5.5427647 0.421972 27.618942 15.848821 -17.75405 -16.955141 -6.5717497 3.2737021 -15.008969 2.5725074 10.398087 2.6392303 0.6380849 -5.0432954 7.985246 9.155384 8.500408 21.384651 -0.6982102 4.619832 0.07672632 6.445927 3.4512815 10.613499 7.4387407 3.5951936 -9.239226 -2.3209078 8.797104 15.972845 6.4166183 -9.733571 -1.4796169 1.3858678 -0.9839607 9.316122 -4.2813106 -3.8904095 -0.13071975 -14.8484 -4.539479 6.8635406 -10.571707 -2.3735092 16.901396 -9.432089 -6.2352767 6.2885356 -7.7956448 14.262059 -25.934834 -4.695896 -14.53591 3.0004957 -4.275104 10.664075 2.835405 5.08633 -4.5998874 -6.6456532 -0.27011424 2.794364 26.165741 0.36967862 -17.134834 -3.9227467 -3.9806666 -5.462753 3.4440353 -4.4849696 11.854264 5.047983 4.2388754 -8.860013 -5.8716598 7.600116 9.846215 1.452607 -7.2243023 5.0530667 8.859408 4.3436365 7.675855 -21.840157 -13.860851 -2.116676 -3.1542742 -11.970456 2.514032 -6.4445 10.24677 -4.5114865 5.895453 -4.614771 16.005548 -5.8294024 -6.2548876 -3.402194 3.6332266 4.0351467 14.872438 27.519371 -6.211429 -12.360697 15.26088 0.6421719 -4.4544587 -4.841922 -2.9760194 -3.3352385 19.198664 -0.81883824 -1.9089887 -7.949875 17.24272 9.100455 14.433656 -0.6765858 23.87612 -1.8554583 9.830257 -20.96246 4.798724 -4.4820046 11.536786 10.757332	3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-dilauroyl-sn-glycerol is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both lauroyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.
16061265	9.250621 6.072753 2.0483909 -14.062448 -11.101068 -9.190953 -11.924254 4.032928 -11.896189 17.19055 23.368135 -9.148726 16.404333 8.343172 9.236736 -13.816311 15.562358 0.57683456 -23.236069 -1.5218246 0.8957579 -9.789903 -4.8041425 -17.118858 -14.458087 -1.60042 13.942645 31.752468 -8.503081 -14.3277025 -3.651792 1.7772249 -1.3763856 6.9359193 23.066074 10.300213 5.375185 3.017962 4.9440446 2.833745 10.616395 -3.0121803 -0.078619316 -9.902603 -5.35838 7.9231987 -0.7241154 -1.6625032 -1.1731087 0.025199622 14.316911 0.3171559 6.6198087 9.88585 4.4685817 -0.42711148 -6.755361 -0.50674236 2.014033 -11.282809 10.854925 -6.7711673 -0.32745975 17.668291 -4.4455543 4.9599648 6.616996 -1.5917467 13.594301 -9.249433 12.980664 3.1643891 -22.940279 2.8850536 -7.0352893 -0.52682376 -17.355124 9.420086 8.840619 2.9640472 -9.561014 2.5031066 -2.3073618 16.573288 2.8725321 -2.4808412 -6.2840147 -7.5043116 13.206616 -3.4870427 0.4051668 3.4112601 15.216116 5.1809006 -1.5790894 1.1285332 5.4719133 -0.10534387 1.0300866 0.22088411 9.222633 -3.601934 -8.1453705 -3.9732165 -7.490977 10.626387 -4.18147 -1.0930884 9.57493 8.804451 -5.5102572 3.3191366 -23.263721 -12.33801 -4.325457 -6.865171 -10.2888775 12.864094 9.361167 19.499266 15.723057 -2.089254 20.945986 4.4290214 7.018912 -26.266153 14.949469 13.217464 -4.1486516 15.785229 6.8989606 -5.785177 -17.02738 10.016371 11.159675 -6.5735893 -3.2513106 2.0739074 28.213758 15.376023 -8.643574 -0.14386027 1.8859186 11.160629 12.8483 -39.91903 -9.803977 8.490349 -15.2890005 -2.950178 -11.717509 -2.679624 -20.20235 13.367714 10.390064 -7.8748035 -2.7819731 17.25161 25.192766 -8.978149 -19.241346 12.290318 0.92527926 -13.707009 7.564764 3.691798 3.5916855 23.234943 -12.215886 1.4773011 3.8726747 24.268156 -4.7222686 10.647748 -9.07433 -1.9741551 19.946701 13.396436 -7.748625 -6.809338 5.764699 -1.837049 -15.607559 -2.9161565 6.49209 3.4496593 -15.564353 2.420075 -2.8133204 1.9445915 4.7846828 17.751911 9.362222 -7.8261557 12.654845 10.329554 16.74528 -5.6921487 10.4441805 9.967172 5.2700257 4.8575535 3.0300047 5.226994 -5.7270436 -6.2641644 5.1055713 -10.549655 9.34375 -5.2872562 -5.964081 8.148306 7.5342374 -10.466493 9.459459 -3.6394053 4.696961 -5.5310006 9.75391 0.7096024 2.2315261 15.489858 -12.07469 4.104903 -17.33432 11.431162 -6.156671 4.3621755 2.1379154 9.761357 2.8711736 8.652808 -1.822591 -10.51557 3.8798292 -3.7102227 -0.9412426 -12.079087 -10.269949 -18.175255 -5.2928324 6.0234137 2.0690463 -9.245887 -3.9121182 13.156312 -4.4590244 1.1520964 -8.59348 13.055585 4.3291793 4.5546646 3.5433443 2.4897556 0.54140204 -7.8166385 9.1378565 -3.1139019 -6.7535386 -6.4191704 -0.5068611 -12.439589 -10.446783 -3.3668435 -2.969529 12.868435 13.473472 5.332452 9.955625 -4.4322653 -8.355882 -8.557268 5.5971055 7.3911343 -5.0738316 9.512014 -3.0102532 11.192489 7.5447416 -1.0990354 -22.199448 21.124529 -12.670718 -0.98176104 7.0911584 3.0592566 -2.0035062 -0.10850493 13.964007 15.0620985 13.457548 8.2877445 5.3767567 2.3945565 -4.2980638 -8.537105 -0.32484347 10.378872 7.2571754 4.421059	3,4-dihydrospheroidene is a carotenoid ether that is the 3,4-dihydro derivative of the tetraterpenoid spheroidene. It has a role as a bacterial metabolite.
45480587	-3.1729019 20.239418 6.8087993 -22.534222 2.0921757 -43.75014 -4.8870378 5.675819 4.159752 8.766083 15.140028 -23.299955 -12.282098 13.166896 7.846504 -11.041869 4.908409 -4.588166 -60.16799 23.478798 -28.005465 -32.378506 -13.791868 -31.625086 -25.122908 13.709852 4.990109 32.397354 -9.26134 -23.061996 10.4804735 -15.110422 -1.7509083 29.097927 40.402893 12.571366 -15.552945 41.826824 -6.1603236 15.700406 -19.47205 -2.6601913 -9.244861 -8.842514 -24.013767 -14.995314 -2.6890087 9.703367 1.2438715 49.101295 29.775597 1.4374378 24.363758 10.493734 35.873074 -10.117849 0.47417662 12.496957 -10.821011 -7.9884067 0.1331027 -30.783741 7.7439666 37.64166 -3.6714113 3.2742944 10.8630295 8.008897 7.73688 -11.449877 -6.964807 8.194811 -33.18166 20.42842 -7.415927 -8.467579 -35.96631 27.552494 2.8700435 22.752052 -39.007572 -13.834162 -6.8660016 21.150995 16.493534 -12.310464 15.916856 6.1382155 42.055992 -14.176714 -4.3344584 9.177174 6.9428825 8.195208 -2.3842793 -4.1790066 13.080123 5.0845237 8.455677 6.3719153 25.427599 2.3401434 -28.60269 -6.725366 3.380572 13.659523 -1.688848 -8.166233 1.9399235 29.662615 -24.603436 8.724387 -19.422482 -1.6422926 27.902935 -17.897976 -2.0179453 21.215132 26.400568 26.34852 32.437004 11.923179 -27.708977 -6.3085413 24.062082 -65.99131 49.037426 35.09296 -18.98199 23.54906 30.359915 -6.6999764 -35.381165 42.529736 45.311935 1.8576617 8.8321295 -1.346979 48.968357 20.47307 -26.415203 -3.7551174 -0.4772251 14.876219 56.481224 -45.786335 -17.381802 42.715096 -39.402863 2.9078763 21.576101 3.1582499 -30.858757 17.421352 -12.787161 13.169131 39.071995 30.841892 56.735672 -16.750195 -50.992134 6.1626697 -23.101345 -18.216717 24.726364 -6.9904346 62.89025 34.634045 -33.043438 9.916001 19.667976 40.202698 8.607097 4.7449317 -9.798335 -9.967297 46.844784 36.486835 -38.839516 -40.215378 -5.1444182 6.4481688 -25.75885 6.1777663 18.331942 2.2922878 -9.572488 -0.72177917 17.585585 20.328556 18.348206 30.75631 1.9215912 1.2074134 3.494397 4.918327 7.7855153 11.269266 15.102505 5.87785 -12.14977 -9.027212 16.465513 34.97292 10.432725 -14.44521 3.2413778 8.429363 5.908456 17.607895 -3.7239225 -9.931233 -3.3541675 -23.591536 -9.347057 16.958979 -19.536934 3.151825 20.133589 -13.498459 -5.57118 3.8302386 -11.1951275 19.592075 -44.091892 -8.254657 -20.479729 7.662363 -8.385242 23.493982 3.6986918 15.401009 -11.722264 -12.167085 2.129997 5.697978 33.481564 -0.8935745 -29.309874 -5.3982177 -2.9901445 -3.3842535 5.1910834 -10.378864 20.570648 5.4996653 6.781418 -17.130907 -15.36218 4.9236197 18.04317 7.3559995 -6.7726035 16.195072 4.2440643 8.7355175 15.196701 -34.116505 -13.545298 3.096411 -11.776232 -18.066206 -5.703774 -8.420925 12.052249 -4.167107 6.1894217 1.9402015 30.106684 -8.700788 -6.079815 -14.82823 4.579178 9.569147 33.687172 23.398228 -8.232659 -11.817877 19.034117 2.2592177 -19.67787 -8.523682 -8.765686 12.462682 34.2957 -5.047721 -1.9689622 -5.868067 29.123793 7.0931683 26.239717 -5.8786135 42.44497 -13.785407 6.5320168 -42.315094 0.61625916 -8.362859 16.526953 18.218916	Acetyl-GPL-2 is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
92136182	2.465756 9.919032 5.3832583 -8.96833 2.5847826 -15.015797 -4.175363 6.3533287 -0.97904426 5.1591053 7.202841 -11.485391 -2.0571842 -1.832413 -0.8473051 -6.12053 1.3371041 3.8973498 -21.705608 3.533387 -8.781753 -9.635659 -2.5995588 -17.19004 -7.104491 8.774997 0.84177935 12.099037 -7.036508 -9.943201 2.1126885 -7.2633476 -1.1122096 10.67698 15.42217 6.780137 -8.071261 20.956026 -0.51840985 9.059196 -9.047816 -8.716316 -1.8312173 -4.268553 -13.824501 -0.7055485 -3.461306 7.890267 -1.2665344 17.529812 12.312485 3.9635427 10.480749 6.501782 12.484245 -7.9434648 1.2234689 1.2207499 -1.6485994 -4.089265 -1.7025834 -16.7514 1.9680513 17.643517 4.4777746 0.9792738 1.4550472 -0.7296468 5.5552883 -4.497437 -0.31420013 1.1419455 -10.159961 9.577768 -3.0748384 -2.4617922 -9.112697 12.818301 0.6411608 3.8973827 -11.474593 -5.594385 -2.049056 9.484633 5.3671527 -0.69387484 8.990026 6.739747 18.438833 -10.101474 3.4425974 7.0359592 6.4248514 0.019565366 0.53881735 -3.2582293 7.4186773 0.590203 7.717194 6.9414005 10.660266 5.018804 -11.424551 -1.2881618 -8.377892 7.6931853 2.608048 1.171801 3.6359258 13.384878 -7.60372 7.8997903 -8.084247 -3.1634164 7.5416255 -3.2683377 -4.675319 6.71598 11.989795 12.940983 18.161879 5.038802 -13.439496 -3.5213525 7.1877785 -26.51608 15.983927 17.051392 -2.1224298 12.164211 13.845873 -6.25545 -9.973229 12.617746 18.77869 0.13622376 7.2331824 3.6503694 22.913969 6.3364897 -12.457147 1.2125401 0.82030034 6.7829227 23.646759 -22.080101 -9.347717 19.966904 -15.2396555 3.7784767 8.751978 2.567355 -12.31008 4.6911297 -6.941098 7.6565495 15.873688 17.821966 27.49424 -3.918889 -21.405796 2.8469548 -10.448842 -10.4453945 11.789718 -0.35713154 21.1304 14.458612 -11.08294 10.077775 10.184825 15.881504 0.7634597 0.41458023 -4.678302 -0.46282303 22.884834 11.774808 -16.733225 -16.94384 -2.3283212 2.3464944 -10.874234 2.7499952 9.490586 4.046078 -0.9812765 -1.4604607 7.3525505 10.100234 5.8162656 19.271658 -1.5929451 2.1728003 -0.5338161 3.3576627 3.1728396 10.1313505 6.722165 2.9583478 -9.251207 -1.7506106 6.685666 11.116285 4.2136946 -9.133059 -0.007989854 1.4518347 -0.4833237 6.1573114 -5.3910484 -2.8190835 3.2651339 -13.215746 -2.2897024 3.4480305 -9.712175 -2.597669 14.817575 -6.575364 -5.32906 7.204134 -7.8269014 10.912249 -24.648598 -0.7513938 -10.402918 2.4862113 -6.580145 9.516085 2.3861372 4.2598653 -6.1121736 -7.3479095 0.8439522 2.3283389 21.07163 0.37841654 -12.063641 -1.4233552 -2.3164773 -4.05353 4.046922 -4.0591483 8.145513 4.1387153 3.8533134 -5.591283 -5.297795 8.481183 8.874844 0.050440967 -4.978441 2.722064 5.9579144 0.19422856 7.9210343 -15.812942 -10.809623 -3.4992275 -0.03884107 -10.073907 1.4306656 -6.2857428 9.285833 -2.6643806 2.8107393 -6.01929 13.050947 -5.4835486 -6.282836 -4.145676 3.2309458 4.139706 8.988656 21.465235 -5.951733 -9.582001 12.315113 -1.7401888 -5.448802 -2.990946 -3.347393 -3.0726862 15.573346 2.4426303 0.3762449 -5.733094 12.809434 7.7338543 13.30721 1.4856915 16.875906 -1.5773296 7.7439327 -16.002012 5.7572227 -2.7910793 8.653319 9.086316	2,3-di-O-dodecanoyl-1-O-beta-D-galactopyranosyl-sn-glycerol is a beta-D-galactopyranosyl diglyceride that consists of 2,3-diacyl-sn-glycerol having dodecanoyl as the acyl groups and the beta-D-galactopyranosyl residue attached at position 1.
1318	-1.6580236 5.178769 -1.5834703 -2.317811 2.6721706 -5.7526007 -7.2295003 4.2620025 -2.5343225 3.5802836 4.1479945 -5.437391 0.19673282 5.8153353 4.212572 -1.5112722 0.25732088 0.7437796 -7.379244 2.039766 -5.4137354 -0.23839536 -1.5701056 -3.00867 -0.8728328 -0.6229336 -2.7237449 4.751173 -0.7261644 -4.29474 0.096852444 0.40479484 2.3109465 0.92048717 0.18009146 2.1466327 2.9576404 1.8110018 1.7479093 -0.8556941 -1.774552 2.0314517 1.1394508 -2.0583336 -2.8599927 -2.497121 6.6647806 -2.696001 -0.41862622 1.6023214 5.464507 -0.32543683 2.6570945 2.6524024 -1.6205728 -1.8107731 -2.091562 -3.8327668 -4.1575017 -0.3128552 -1.1726458 -0.23492645 0.5261405 -0.16117945 -2.5927715 0.94740766 -1.5274822 0.06814848 -1.154752 2.5159965 -0.8689767 1.0519308 -2.083041 0.25671995 -1.6052916 1.2839494 -3.4895592 4.349017 3.901059 4.5296 2.34244 -1.4602648 2.854791 0.30981553 -2.9348183 0.47539127 1.8511273 -2.442105 4.457058 -2.8714194 -1.6458147 -6.1088576 -0.23385291 -0.37311774 0.5682426 0.08244482 -1.8461778 0.503 -4.760682 -0.533976 -4.398853 -2.0700383 -3.0096726 -1.5053303 2.7383413 0.2511468 1.3042135 -3.0481322 1.3696444 2.1545331 -2.164445 -3.128148 -3.5817845 -3.1491432 5.6298966 -2.2258866 3.4803634 2.0100222 3.0038824 3.5065215 1.7322121 -1.5965799 -6.0159426 -1.3485872 6.942852 -3.6340747 5.4763427 3.7122424 0.98277676 0.7576327 3.0253315 1.476803 -5.233215 1.0554936 5.6478543 3.018017 -2.0082023 -5.568924 0.60999036 5.253362 -0.19874628 -0.041930407 0.76601684 4.498608 6.652638 -4.3227367 -1.4601424 1.784846 -6.956767 0.65378183 8.334454 -4.12296 -9.830424 1.291078 -1.9197816 -1.4084328 1.8397323 -0.022445515 0.9158555 -6.1116414 1.6731229 -0.9621228 -5.0281405 -1.8810285 3.553685 -3.6597934 8.086498 2.4643655 -0.8494078 -3.2748315 -1.0634553 -4.348644 5.9716554 -1.8538465 3.9413862 -3.712606 1.2612948 -2.9767265 -2.8238573 0.39374468 5.440257 -0.5362116 -1.5609051 -1.8538659 4.747539 0.77684975 -5.544639 1.6284668 -3.4226782 -1.4492626 8.186758 -3.3545368 -1.4351523 -2.6336613 -4.4676776 -2.6772437 0.10077744 -1.4192271 -0.49936372 -1.9069402 2.4231045 -7.18982 2.04215 3.589275 -0.057454936 2.8308094 0.85532814 -2.7741773 6.95399 3.2426884 -0.20749827 6.2985153 2.3237998 5.1786203 3.1725354 3.2450342 -1.0094345 2.8789918 -1.770532 -2.3953393 2.5739925 -10.825767 -5.7891293 -3.0721993 -4.6110864 0.57640976 5.559225 -2.5335732 2.7624724 -4.1622205 -0.02678588 7.192985 2.0034285 -2.304423 -2.1620665 0.86294484 -1.6690171 0.4923669 2.913455 -0.8817824 0.24133454 -5.3992257 -3.8791637 0.27746218 -0.0679476 -1.6738884 3.0711944 -0.23623891 -4.3117394 0.4098127 2.2111847 4.195959 4.9162216 -2.6067612 -3.4497063 1.4352063 1.7679491 -3.6012335 -0.7923124 -5.14126 -2.2690003 -1.2326953 -4.677984 4.981853 -4.7038584 -0.81241816 -3.2275445 0.13815576 -0.19196942 4.345598 2.0363703 -0.5765384 2.2499816 5.6436725 9.206808 -4.161178 3.5911353 3.6084952 -1.0868769 -0.10477302 -3.9726508 -6.0933776 -1.8015914 5.2383585 2.0844033 -2.9429808 3.6450658 -2.6105175 1.8533878 -2.1691089 2.1820219 2.4458485 3.0656555 -2.6647527 1.0008597 -1.9284972 0.933258 0.82908356 -0.6003083 1.7544001	1,10-phenanthroline is a phenanthroline. It has a role as an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor and an EC 2.7.1.1 (hexokinase) inhibitor.
24779550	7.2191358 17.517214 5.601836 -12.9866295 0.950688 -13.930059 -8.833426 8.705636 -11.773688 10.61646 20.057014 -13.79103 5.1034427 -2.2874172 -0.4276968 -7.00242 4.608285 12.340818 -24.033632 3.6870575 -8.345995 -5.84895 0.0740674 -21.799072 -9.7460165 11.101094 1.6249584 20.384777 -11.942488 -12.83908 1.5714091 -10.687532 -6.9436703 10.859858 21.92103 13.272682 -5.034615 25.119646 -2.601728 10.605896 -2.6138415 -15.833758 -4.790685 -8.37588 -20.343895 2.5244648 -1.7612165 6.934299 -3.740943 12.3073635 18.356285 9.5872345 13.590806 11.545485 10.403193 -14.151779 0.9784165 -0.25443077 -2.4313798 -9.325721 -1.5243819 -22.078836 3.5889702 27.372744 7.884365 2.0815217 3.5066907 -3.6162994 11.735071 -8.387984 3.0410202 -0.7603375 -12.161846 9.808422 -4.415288 4.696844 -7.742077 16.632019 6.3769755 6.294275 -11.873135 -1.7887125 2.5994842 16.514896 4.208193 -1.3582307 6.740637 6.857366 26.201466 -15.719385 4.2738996 8.199911 14.051606 -4.039626 -2.5528972 -0.8642199 5.4135227 -1.0441216 10.338108 11.049994 12.653497 7.6091123 -12.087542 -3.4311564 -18.110098 8.477907 1.8115227 1.5366123 7.694626 18.672016 -9.985606 4.2456717 -20.190895 -5.85146 2.9747162 2.7080147 -11.982736 10.542294 14.033088 16.854782 26.4369 4.805631 -8.577197 -0.64370716 14.175104 -34.669804 19.969467 26.958141 -2.8435974 19.716047 22.033012 -12.540232 -11.144971 10.60174 20.013927 -6.491632 8.299983 4.716447 28.195757 6.249646 -11.1543865 -0.18164326 1.3947952 9.841767 24.388006 -32.81518 -7.7493973 25.034332 -18.717619 2.313 5.5649686 0.11029971 -19.736012 4.7984653 -8.379945 7.587883 10.333369 23.586723 32.759064 -6.024495 -23.493443 6.6138473 -10.93389 -13.247994 17.907269 0.5673478 14.645349 18.812563 -11.873388 14.462856 8.358387 18.334312 -0.74078727 2.9999585 -4.7440844 0.4309426 30.103502 10.311293 -18.698046 -19.395857 0.64209616 3.6235228 -10.815509 2.376361 15.56561 7.577801 -3.3699517 -0.019767195 10.646893 14.797572 4.7472105 26.87884 -0.8189611 -2.5287752 1.92331 6.5103254 8.922329 11.35659 8.045459 4.3108907 -10.591911 -0.3191009 8.167712 6.788825 7.783432 -10.951333 1.1131506 -3.8265367 3.012615 2.4602537 -8.007569 0.39471832 10.973541 -17.77928 1.0214924 -2.1281977 -6.516896 -6.7315836 20.651379 -7.9634805 -8.863993 14.957248 -11.705856 11.163887 -36.634228 5.5449905 -14.437422 1.0324134 -11.213314 12.167962 7.283098 6.825831 -7.91155 -12.292421 4.417832 0.66850877 25.571007 -2.7284222 -14.963202 -5.7922325 -1.9544845 -3.3636277 6.6120806 -7.0978656 7.4861894 7.17135 -0.8939905 -3.0234497 -6.572849 20.382826 15.220499 1.0599481 -1.8257668 1.7401218 6.4223323 -7.940171 15.113443 -14.869292 -15.057946 -7.6376066 6.77694 -11.609098 -2.2378237 -9.58231 11.97478 0.031147458 6.5580873 -10.259297 16.736238 -8.5565 -9.214822 -4.3408704 2.0572107 1.7171209 4.7857337 28.827982 -6.5650663 -9.263818 15.999337 -6.888789 -9.380158 2.8849325 -8.823359 -0.7356201 18.575254 9.768841 4.2570424 -8.478706 14.115716 10.9820795 14.812764 2.4441228 14.81587 -4.1483164 9.997472 -11.6934185 5.1144223 0.8754759 6.259541 9.613427	1-palmitoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an arachidonic acid.
9909587	1.1137766 4.6498113 -1.267498 -5.119299 -3.6363533 -7.9659247 -2.44272 3.3886633 -0.22836927 4.414816 3.097419 -7.393128 0.28019994 1.0284765 0.6146618 -4.0721197 5.1717653 1.5701704 -11.698402 3.5132625 -3.3237832 -9.9233465 -4.3135486 -7.4013352 -3.1480577 3.1281173 0.591734 7.5735254 -4.4158907 -7.5789204 -0.4512099 -3.8160324 1.7564377 7.990726 6.693219 4.8724217 -3.8616068 10.981526 0.07512215 5.9956365 -5.234455 -0.015921533 4.876284 -3.5597074 -6.238297 -0.9583059 -1.427201 0.8254825 -3.3921235 5.3885975 7.423683 0.1647085 4.346063 6.751069 3.3361497 1.6875379 -1.3381951 0.3271588 -0.33891717 -2.9374928 3.0550358 -7.9773564 -1.3217171 11.553981 -1.577627 1.1033862 3.1435134 2.453281 3.0270839 -0.20557627 0.8651905 0.06269002 -6.992342 1.4868696 -0.3428128 -3.3471856 -3.0705433 6.9645157 2.8678758 6.071586 -5.4970193 -4.4218946 0.3127436 7.723996 3.392587 -3.4414446 0.38153335 1.114206 8.681219 -3.9353497 1.4806868 4.1620207 1.0447601 1.5453521 -1.5457742 1.7372147 2.3218207 -1.0068047 -1.8474762 0.90529376 3.8726866 -2.6722295 -7.8580713 -2.0915573 -0.65670234 3.8977015 -0.58013433 -3.4292257 -0.93623114 7.227389 -3.2875254 4.0964427 -4.3429894 -2.1551309 5.1164727 -2.7465396 1.245947 2.51479 5.5917044 8.944667 5.10097 1.981334 -6.8953733 -2.2951396 5.1392097 -10.960145 8.851441 7.7401915 -1.7682737 4.893344 6.8610954 -1.1648614 -8.458788 5.646918 12.769016 1.6701488 3.255855 2.4132333 15.4916115 5.200187 -4.373677 -0.3024772 -0.83646023 4.864155 10.178513 -13.282127 -7.2443295 8.14058 -5.6877437 0.9392741 1.7556877 -0.562235 -9.281404 2.3873947 -1.137089 2.4363656 9.66862 8.116921 9.853272 -2.5951946 -9.8340025 2.0344326 -4.2388167 -4.771281 2.6811295 -3.2674193 13.142438 7.788139 -8.4028425 1.3570101 2.5457897 6.751491 3.6137516 -0.061036214 -2.6007106 -1.3439647 11.357803 7.118914 -6.94798 -5.4907637 0.44035894 -0.991411 -9.83946 0.3588571 6.033844 2.950978 -7.2918725 3.3204672 4.1042833 4.110416 7.848337 8.318914 0.52500796 -0.96665835 -0.4007204 1.249529 6.996941 3.3708735 4.6391807 -0.3658889 -6.741402 -1.5768596 1.3459523 8.291287 -0.81006336 -3.3743703 4.856003 -1.5190439 3.5033247 4.300341 -0.6909318 1.9137437 2.3219688 -7.5150905 5.893097 -0.5322741 -6.6224036 -2.7971237 6.1982183 -0.12978408 -0.8876363 1.2569375 -6.3080244 5.820115 -13.084181 -1.293605 -2.3212829 2.5887928 -2.9747298 3.7331343 1.3665287 3.6368752 -1.775511 -4.7138233 0.88171065 2.0286407 6.431853 0.57408386 -5.9431276 -3.542645 -0.6172887 -2.8230152 -4.181516 1.1132555 0.5332762 -4.5147996 2.9275057 -0.58880156 -6.1182976 -0.9938232 7.803428 0.73544717 -3.6351647 2.591314 0.84297836 1.0294616 6.1642933 -5.8314114 -1.9092339 -4.826393 -1.9252064 -6.7442527 -2.3916485 -0.95473856 -0.26952776 -1.2480371 2.8983116 -3.2726345 5.258823 -3.2767394 -2.300082 -0.6409094 1.9087797 7.4423003 4.3262286 4.8791227 -2.9319348 0.4828894 0.542452 -2.938104 -8.001855 -1.3084353 0.25678772 0.6534132 5.531088 -2.1633484 -2.1791945 0.9715123 7.2771153 2.7420983 9.261766 -2.6548193 10.301421 -0.42630497 0.027718924 -10.435184 4.9346843 -3.1223087 6.0893054 7.5285625	Trachyspic acid is an oxaspiro compound that is 1,6-dioxaspiro[4.4]non-2-en-4-one substituted by a carboxymethyl group at position 2, carboxy groups at positions 2 and 3, an oxo group at position 9 and a nonyl group at position 8. Isolated from the culture broth of the fungus Talaromyces trachyspermus, it exhibits inhibitory activity against the enzyme heparanase. It has a role as a fungal metabolite and an EC 3.2.1.166 (heparanase) inhibitor. It is an oxaspiro compound and a tricarboxylic acid.
9838453	-0.72374374 3.5224771 -0.639736 -6.701281 -2.0086365 -8.115033 0.5820811 2.3628252 -2.8240736 -0.16757391 2.9583344 -6.164313 0.40849873 -2.4289942 -1.70697 -3.2587407 -0.8819323 -1.779832 -6.7566648 4.437875 -6.00733 -5.131456 -1.4457637 -5.1945405 -3.1193128 0.2846028 3.7885594 3.1544943 -2.9081044 -6.122958 0.5453215 -3.116094 0.12782185 6.543393 3.089729 4.7463317 -0.690716 3.6882133 0.16562581 7.9076877 -2.5936854 1.4686074 -1.8377593 -0.9908923 -8.068073 -0.5754817 0.6650708 1.894252 -2.0007117 5.200009 5.1369567 2.8232968 -0.17724083 3.64574 4.2506113 0.19894442 3.7543948 1.693986 -0.12705193 -2.6731572 0.11939676 -4.176828 6.253193 4.5546455 -6.6462865 4.0840015 5.435387 3.5662596 0.10403297 0.882167 1.1519372 5.514287 -6.82464 -0.60371244 -3.822295 -1.0267868 -4.5855136 -0.9067326 0.8394628 6.4601836 -6.865931 -4.003835 -2.9802427 5.4057007 4.558327 -4.8716908 -1.8018346 4.161805 4.3453455 0.67819613 -2.0781136 -0.16468993 -1.7820476 5.4745884 -0.6963314 2.5788803 1.1062534 -0.66309476 -4.2126226 1.0954239 2.3789327 0.42219096 -3.0529518 -3.7365522 -0.48075438 -3.7222202 -4.092325 0.088926226 -2.1577427 3.8044815 -4.4268556 -4.5058923 -5.2982492 1.3761567 0.54886234 -1.6692361 2.5295002 5.1886067 1.1110371 4.5087233 1.6744243 -0.91305786 -3.423815 -1.0787036 2.4315083 -4.7538466 8.626241 8.006682 -1.6281683 1.1207415 7.9063687 1.3048401 -5.9386916 5.4543185 4.772749 -1.7697011 -2.8507175 -0.41350412 10.923825 -0.38244313 -1.1419814 -2.7292492 0.27130732 4.11331 7.664232 -9.008753 -2.2067485 3.9835217 -4.1787333 -0.38215232 1.4049163 -1.6469978 -4.5708804 2.8748627 0.087934196 0.0016900077 5.5824957 3.0766666 5.171735 -3.0122325 -7.380526 0.053721856 -2.1618788 -4.924616 0.43015844 -6.1902943 9.967419 3.1774788 -3.8988442 -0.25082776 -2.2019203 4.699035 2.7510026 2.1205916 -1.0043193 -2.6322927 9.852905 8.036016 -7.8826947 -9.5218725 4.924616 -2.6611726 -4.5162597 3.4155638 4.751574 2.835068 -3.372235 1.4683938 3.4721143 4.8862443 7.052795 5.3698378 3.0839398 -4.3486423 -1.4949565 0.11166021 4.181762 2.3658025 1.6317652 -1.8678656 -4.942317 -2.2952201 1.679533 5.0260625 -1.7176996 -1.4172362 5.22081 2.6565132 4.546152 3.5984988 2.109693 -0.38908353 -0.018635355 -0.45584357 2.7451165 2.5692456 -5.9405065 -0.31358695 4.000776 1.0416424 -0.21955663 3.279079 -4.4099064 3.4713829 -7.3385043 1.034477 -2.8492093 3.9166362 -5.6356106 4.322684 1.4161849 3.0895102 -7.0326967 -2.70133 2.6746094 2.0702658 3.7348032 -0.2510273 -1.9585459 0.1612591 2.4189405 2.0850205 -0.28152236 -0.49513838 2.2456598 -3.8135664 -1.4051874 -0.82312363 -4.4685736 0.38095823 6.8022237 2.8662486 -1.5162314 2.9788706 -2.9832237 0.5032126 5.9660077 -1.6685485 2.777187 0.56512356 1.0865328 -4.9539843 -1.1945975 0.009890968 0.9631361 1.4914632 3.5041966 2.8797498 4.4746666 -3.6219635 -1.3320802 -0.11540552 2.7566116 4.1689205 5.5211773 -1.7966157 -0.94470507 0.3527788 -3.0100765 -1.40726 -5.101264 1.3005794 0.9069927 2.9863112 5.2140775 -0.4528823 0.72212535 1.2979543 2.49574 -2.217288 9.12825 -2.8424232 4.79539 -4.8551326 -3.07005 -6.7398663 -0.72005117 0.004801251 4.4455214 2.6019013	Ala-Ala-Asp is a tripeptide composed of two L-alanyl and an L-aspartic acid residue joined in sequence. It has a role as a metabolite. It derives from a L-alanine and a L-aspartic acid.
5281651	-2.533221 2.2574015 -1.5671883 -1.919594 -0.110403106 -6.615072 -5.1834636 2.4470997 0.023460567 0.8536079 6.8031416 -7.316443 -0.36040276 11.242145 6.405714 -0.79140574 5.5183773 0.05450608 -10.941818 4.5364246 -3.8097444 -4.6401668 0.732549 -4.6786637 1.5762349 -1.2132287 -1.1689322 7.304694 -2.4480479 -2.1917992 -0.4559491 -0.93871635 4.2858863 3.24815 0.6446236 3.4416142 0.5738345 2.279119 1.2367117 -1.8346907 -0.77312076 1.73541 -1.0382919 -6.711697 2.5332706 -2.4320018 7.186098 -3.7129166 2.3493326 6.011566 5.376857 -0.5348557 2.7795687 3.971078 -1.8865427 1.5057387 -5.496307 -4.61171 -3.5288095 -1.6361438 -2.1823978 -1.7129706 -2.13362 1.6887918 -0.6055731 -1.0146643 0.8999435 2.0169787 -0.43836182 4.049546 2.4017797 -1.8562735 -0.69235563 1.2910539 -2.308393 -4.070211 -5.601284 9.766918 6.8001685 7.0128574 0.89927834 -4.561298 0.26276988 -0.12418816 0.53481334 -0.79677457 -0.94569385 -2.7019353 8.698628 -3.2095726 -1.3044711 -5.8961535 -0.22324614 -0.0645694 2.4031124 1.0305882 1.5011997 0.25980762 -3.9369688 0.20251134 -1.438792 -6.1881166 -6.3014593 -1.5580913 4.43115 2.0277805 0.9468486 -4.794514 2.5555713 -1.4276222 -4.2071857 -1.5659257 -3.1171556 0.02817218 6.881019 -3.8609602 0.92261755 -1.481809 2.68465 6.269008 3.9828384 0.40238276 -5.085469 -2.2664385 7.1691465 -6.237662 4.467994 4.4691486 -4.4336905 1.9431331 2.9916906 1.3707997 -6.917875 1.1304939 9.316526 5.1307964 -2.3721101 -4.040619 1.9145981 7.5835824 -3.2385557 -2.3181813 -2.0414295 5.275205 9.466866 -4.987639 -0.65868664 0.55375654 -5.1404843 0.12846011 7.795205 -2.842147 -12.5610895 2.8445199 -3.474086 2.460016 5.218402 0.86867094 0.32619727 -7.387149 -2.6028142 0.5454814 -1.6378387 -3.865797 8.824183 -3.1932678 9.614283 4.5734873 -2.8507543 -4.057876 0.533369 2.3705027 5.4081364 -2.1511207 1.7760283 -1.1662813 3.5403144 0.21752469 -3.8388603 2.4947724 4.502509 -1.7863141 -7.303235 -2.8346152 3.0586746 -1.8499093 -5.685614 3.6278117 -0.24789017 0.90709364 4.613138 -1.7123494 0.47754696 0.2492787 -6.026447 -1.1820755 3.2878485 -2.1147933 -2.3935757 -1.8399878 1.228627 -7.2681627 1.8168097 2.9178095 -1.200434 0.006767802 -1.0582001 -1.8575311 4.5607595 1.8037064 -2.7283154 5.3714705 0.08873767 0.0051986873 3.6190753 1.1882836 -1.4016 4.7992954 -1.8108659 -3.4778879 1.9431894 -7.428594 -4.6919956 -2.4982975 -5.174083 -1.6774943 7.420233 -2.430327 2.159611 -5.089606 4.0274305 8.326889 2.561468 -1.8606302 -4.1044664 -0.7364599 -1.992848 0.9609765 -0.36718422 -2.5552018 1.2252095 -5.6834464 -4.5458913 -0.23319075 1.5858432 -1.2939203 3.4915743 -0.37760794 -3.037205 1.518194 0.9332059 4.8764052 4.3276124 -0.15282679 -3.9962938 -0.6741622 2.3523085 -5.5328517 1.8568611 -6.161533 -0.43620548 -4.6840134 -4.825288 4.802482 -6.5834713 0.10581812 -1.7374115 0.5045694 0.6829146 4.9166603 4.6052194 -3.7724755 -0.09947254 9.3834715 9.00833 -1.9563103 4.299347 4.8441877 2.137641 -1.489995 -8.551409 -6.392221 -5.624929 6.0580683 4.8407555 -4.5932035 3.3017912 -0.06665276 6.5792656 1.5662515 0.6999052 0.9407632 7.111848 -2.2113814 2.231256 -3.576579 1.6619632 -1.5895553 2.0783432 3.7361288	Mesuaxanthone A is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at bpositions 1 and 5 and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
89254632	-12.28278 1.5733923 -15.563429 1.4791199 -17.500107 -14.000544 -1.3039403 -1.8316312 5.1921196 2.8864925 1.0368364 -27.974728 -5.0392046 23.371231 -8.496824 -6.0561075 5.187357 -4.363485 -25.62544 7.9969425 -18.200542 -8.470329 -14.953551 -7.0652175 -11.405422 -4.122741 2.406321 29.623077 -8.592077 -14.328182 11.095175 -18.376343 -4.8893027 15.9052 24.065796 4.9594574 -1.7076703 -6.3139915 -19.868746 4.702605 2.679094 3.0036862 -3.4100583 -11.4634075 -18.597008 -18.358522 10.336256 4.1149526 13.754935 14.048163 17.132095 -2.8900619 9.049297 9.760369 -5.490707 -2.1707072 3.6334736 -3.640142 -5.259897 -9.081814 -1.749756 -14.826408 1.7644881 22.799648 -7.4450207 -1.4201076 23.210306 18.868843 3.2551003 2.2564127 -8.032497 6.5192094 -18.349205 -7.7158494 3.2945504 -10.548307 -14.392474 26.93831 13.850984 23.121216 -0.7390922 2.0061936 -1.2001251 18.409311 4.6007986 -9.683082 10.180749 -5.3684506 32.2203 -20.958275 -8.017612 -3.2989032 0.6314868 -0.4127327 -12.812899 20.890242 1.0528617 16.423687 -1.3206125 3.5453002 -2.661054 -11.695614 -16.630957 6.875153 8.151984 2.7295961 -0.6694108 -2.754225 -12.025605 12.486534 -6.05037 -14.79405 -21.73122 -10.607431 14.801676 -1.2829497 3.1812713 8.293534 12.737861 15.642866 -0.719218 2.5275652 -11.063939 6.264536 8.91198 -22.74518 30.034296 16.521902 -1.002852 12.425106 24.916086 -7.792765 -23.936768 9.899391 20.118767 -2.9924855 9.057305 15.662687 15.080629 14.490224 -10.0303 -6.431505 -12.44977 7.7206736 19.514921 -11.61828 -7.506626 13.272074 -12.444959 -11.936214 1.4033419 -12.95171 -42.4679 15.123756 1.6133909 -16.980543 11.355729 9.66161 10.141792 -12.781505 -9.850995 5.414934 -22.738785 -14.129933 0.7790858 -7.3846936 28.817778 16.584871 -11.053647 -16.005163 -3.3290296 24.361683 14.330867 2.1922102 -13.571499 -18.56481 10.371064 27.59404 -16.844568 -5.4133134 0.89928275 4.722634 -8.133098 -6.2278795 11.495651 -8.412895 -1.3572108 20.777603 8.98805 12.150279 6.380885 10.760087 5.1159124 -5.5864763 3.5787394 0.034371376 5.7440567 6.1426115 6.283594 13.334179 1.3770349 -9.93819 2.3506286 17.497225 1.6776582 7.6818733 10.708685 -17.905527 2.5019941 -1.7801689 13.001197 -13.221453 -1.0801187 1.5680711 -6.1954207 12.219796 6.681256 1.7814217 -7.364343 -1.068613 2.480147 -25.906145 -9.915466 1.5452244 -24.322952 -6.322214 -3.84803 -3.3715107 -13.096691 6.359637 12.181888 8.93443 2.8943129 -1.2892854 10.738592 -7.8804445 9.456707 -0.96823615 -2.4583142 -8.654097 -13.635017 -7.7141542 -2.1605103 -0.39074817 9.4883175 -0.5668309 -0.984406 -0.77482116 -12.731502 -10.320264 22.008797 13.565694 -3.189555 6.826662 -9.2688675 4.5495014 6.874922 -7.0591435 -2.0397167 5.615379 -1.1764681 -4.513481 -15.909334 -0.12621 -7.0467157 7.3056483 3.8782058 2.4868422 9.18753 9.99696 9.051782 -28.315804 -10.835225 11.23037 18.663193 -3.8523848 10.157766 10.724598 -6.359645 -13.582408 -34.251442 4.0448155 -14.755088 20.806732 20.123878 -6.0752864 -16.137207 3.8404186 19.817513 5.4638 5.601212 -3.243711 32.331257 -20.948036 -8.898052 -28.444872 -2.5489995 -5.0487146 -8.7882395 12.586677	Bassianolide is a cyclodepsipeptide consisting of a cyclic tetramer of the depsipeptide D-Hiv-N-methyl-L-leucine (where D-Hiv = D-alpha-hydroxyisovaleric acid). Found in the fungal species Beauveria bassiana and Verticillium lecanii, it has insecticidal properties and is used as a commercial biopesticide to control of insects of agricultural, veterinary and medical significance. For elucidation of the structure, see Suzuki et al., Tetrahedron Lett. 1977 v25, 2167-2170. It has a role as an antineoplastic agent, an insecticide and a fungal metabolite.
23693301	-1.5948461 3.6504724 -2.0012152 -3.5512173 0.026401773 -7.714416 -4.296846 5.5848823 -3.570754 2.9990835 3.1769955 -6.335773 0.91390294 4.167044 2.4061632 -2.7201657 2.2959232 0.7822223 -9.373272 2.5316482 -6.3879695 -2.6206386 -0.5653176 -8.080384 2.172291 -0.14719294 -1.097185 6.6973443 -1.6859632 -5.099208 -2.771867 -3.6345322 4.5296974 3.2361078 0.2741301 4.362524 2.1816676 3.2936454 -0.11407062 3.5202138 -3.8371925 0.44756025 0.74275565 -4.115531 -3.701978 -0.44340748 6.244387 -2.097767 -2.8865285 2.9401002 7.1303186 0.1578661 4.2866635 5.3987064 -0.73117113 -1.9593179 -2.3188891 -6.9793043 -4.22107 -0.38651875 -0.4907925 0.9174979 -0.34700236 -1.5813992 -2.326288 3.1884673 0.07362959 -0.4995687 -0.89793473 3.512184 1.7753519 2.999959 -4.0749145 0.094073355 -3.4013894 -1.1688669 -4.2733383 2.2797718 7.4868383 6.243007 1.7224786 -6.0333014 -0.48548037 -0.40996027 -1.5532185 -2.2921743 0.37233055 1.3161652 3.9084702 -0.34715924 -1.2076718 -4.4170356 -0.79333246 1.1946307 -0.5680407 1.9711883 1.7644457 -1.9801278 -5.987133 -1.4178494 -1.162846 -2.933431 -6.165488 -3.917292 1.8760204 0.023299702 0.7594064 -4.1234016 2.6716263 1.917102 -3.3424892 -3.40785 -5.0400085 -1.6639739 6.3109245 -1.9479201 6.3214736 0.7855653 2.1281767 5.4571896 2.9389474 -4.0535736 -5.8715057 -2.07818 5.1780176 -4.788213 4.912313 5.7976894 0.23428258 2.363755 6.900117 -0.6774364 -7.7251887 2.3430462 5.4125175 2.9956863 -1.819882 -5.363253 3.6981387 4.377154 -2.1280963 -1.0601449 -0.2200651 4.624796 9.416698 -5.663377 -1.0177493 3.17447 -5.8565254 1.8105583 7.5324306 -4.637384 -12.506114 -0.37446886 -1.4470809 -0.15374525 6.004917 -0.82529193 0.6016546 -5.111711 -1.8801188 -1.3930076 -3.3841739 -3.6041539 4.873209 -5.57012 8.5910635 4.041164 -3.2950225 -1.7220509 -0.10065347 -1.1200541 7.393423 -1.5648817 5.1982136 -2.917882 4.3064613 -0.0981217 -3.0049999 -1.5603099 8.990253 -1.2046077 -3.629117 -2.6521199 4.3382525 -0.18813665 -7.3904557 2.577784 -0.31575507 0.97882426 8.34435 -0.75211406 -0.37233776 -0.7224024 -8.686419 -0.5334452 2.7439554 0.23500493 -1.3281081 -2.4092202 -2.544112 -9.471 2.9765363 3.3124368 0.63461393 0.48589605 1.4425462 -1.9375778 6.796223 3.7344887 -3.9757578 8.09904 2.3168015 2.377985 6.4680552 0.36963382 -3.6851075 1.9836698 0.71705604 -2.837214 3.0335271 -7.0777497 -7.4661384 0.59041786 -8.499472 0.55334413 5.72501 -3.4294195 1.2330227 -3.902572 2.7895293 8.352513 -0.48606193 -0.8988438 -1.211794 0.4464694 0.32806903 -0.83920896 1.9538087 0.6618445 3.090966 -5.0729094 -3.4042594 1.2110702 -0.35002252 -3.6491225 4.006498 2.5292199 -3.9347975 3.728758 4.0826445 5.6731944 3.5300074 0.27617553 -5.0153923 0.9272712 4.004785 -5.973111 2.4857528 -6.713533 -0.026744217 -3.308989 -2.7334015 2.3009243 -6.2180953 -0.4220268 -1.3818433 1.815208 1.9224061 3.0136201 2.5112295 -0.4701495 4.291382 10.652358 9.705285 -4.70338 4.00399 3.9202511 -2.8306358 -0.76171476 -6.654133 -7.4357667 -5.8122525 2.711281 2.9721782 -4.2684097 4.984398 -1.4867432 3.6888719 -2.3359146 5.660073 1.1758556 6.349113 -4.7961555 1.3639113 -4.118873 2.153271 2.2407148 3.5847175 3.3058534	Bromfenac sodium salt is the sodium salt of bromfenac. Note that 'bromfenac sodium' commonly refers to the sesquihydrate (120638-55-3); this is the anhydrous form. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It contains a bromfenac(1-).
126456530	2.399568 6.9158382 0.51888025 -1.1535083 -1.7984489 -8.845386 -0.03470243 1.8353529 4.0837493 3.655185 2.7970586 -1.969801 -2.3738017 3.4727402 0.7002126 -0.042883024 4.8268275 -0.99701834 -11.01597 5.798357 -3.1289027 -8.605864 -6.6978936 -1.383051 -5.8024654 1.4719496 0.790129 5.1178393 -1.0860503 -2.5901291 -0.23918407 0.07077399 2.2029583 4.4294586 7.459713 1.1701207 -0.96156466 5.130008 -1.0474877 -1.0121224 -5.757256 3.676429 1.3571373 -2.222208 -3.3211288 0.5243796 1.0103831 0.8126186 -1.9329778 3.5648382 4.0445013 -2.4636102 3.378388 1.617017 4.945103 2.3514938 -3.4279337 3.5256753 -3.011503 -2.513479 3.742752 -3.8264198 1.8726242 8.861131 -3.0727692 -0.2977012 1.2028167 1.725702 2.2724357 -1.6584883 -0.71457356 3.6647892 -6.5588455 2.119375 2.345716 -1.2746387 -5.4956875 5.9478955 0.9685181 2.835255 -2.11005 -3.5573707 -1.1398574 1.7647038 -0.19850066 -3.189868 4.445655 0.79384017 5.8182807 -1.9925363 0.7509123 -0.4554804 -0.12007871 0.8389182 -2.440692 1.4452968 4.8553467 -0.3439248 0.4044125 -1.8734181 4.9520955 -0.3617344 -7.121317 -1.8555288 3.6261096 0.82985497 -1.0995458 -1.414213 0.14921373 4.4635863 -3.4366736 -0.25110683 2.1504984 -0.37680936 7.468258 -3.7037065 -1.2208598 0.61352706 3.5548432 3.6388743 2.76143 1.0253729 -8.715561 -0.540168 3.0016096 -7.477339 6.7271733 5.0527525 -3.812435 5.1382556 0.6869145 3.3903656 -7.6384115 6.4144683 11.939542 1.0053766 5.3680844 0.3074171 8.8488 5.5845003 -1.2074187 0.045645416 -0.27267545 1.9477296 7.380022 -6.2331963 -4.7455916 7.847386 -5.179705 1.9565475 3.9306874 2.100048 -7.06856 0.29296917 0.1163744 3.6172621 9.443811 5.9506445 7.372159 -3.469588 -7.4255137 -0.22060975 -5.8169146 -1.6127653 -0.7170766 -2.829771 13.972963 3.169657 -6.930122 -1.4766097 3.7188358 5.0821824 4.3191485 -1.4923162 -2.785072 -0.19307078 7.732163 4.7495627 0.01764661 1.1859877 -3.6135712 -0.82337785 -6.84742 0.77905816 3.1397252 0.5086443 1.4433095 -2.4950204 1.0162417 -1.2241148 4.422435 4.7420216 2.513983 -0.9371014 0.788387 3.7782304 5.335266 0.11065498 -1.0802706 0.8127491 -2.053551 -0.42116132 4.081028 6.1499763 3.3010929 1.0330745 1.8353686 0.95227987 2.9362738 5.955701 2.287947 -0.44931376 -3.4134884 -3.1160655 0.8011913 1.8780189 -1.426765 1.1148782 5.0056643 -0.23919456 -1.9050387 -3.0094807 -1.5822114 5.023399 -2.6318583 -5.0033584 -3.970969 2.485908 0.76252997 0.57411337 1.8850302 1.1900215 0.024549365 2.938146 -2.3197904 -0.46822816 4.0579057 -0.40044883 -4.8361006 -3.9001262 -1.0518295 -0.36855817 -3.2764986 0.8519262 3.2907014 -2.1245701 -2.1829486 -0.94677365 -0.55303407 -2.8805118 3.0281775 0.42468616 -2.7090528 2.4880424 1.9394572 3.1896918 0.15094222 -5.919048 -1.2718173 2.3367896 -3.8017588 -2.1122572 0.48623094 0.66735315 1.2048358 -2.7162242 3.1821198 -1.6013702 2.1216033 -2.4339302 0.64420766 1.5876192 1.2377785 -1.5308361 7.234736 6.0174046 -1.1563133 -4.4066925 -0.92336714 1.8971887 0.39324796 -3.5633688 -1.3410625 0.50339305 2.0358198 -6.7535706 -2.520729 -1.771786 4.6146564 1.3572335 3.057397 -6.3649793 9.15119 -1.409108 -1.1460495 -7.475519 -0.7031943 -0.64885014 5.8097878 4.11643	(2xi)-3-deoxy-7-O-phospho-beta-D-threo-hept-6-ulopyranosonic acid is a ketoaldonic acid phosphate consisting of (2xi)-3-deoxy-beta-D-threo-hept-6-ulopyranosonic acid carrying a single phospho substituent at position 7. It is a conjugate acid of a (2xi)-3-deoxy-7-O-phosphonato-beta-D-threo-hept-6-ulopyranosonate.
101298717	9.825072 11.636156 0.16161028 -1.217716 -5.4031086 -13.358025 -8.391557 2.4638667 5.453972 9.688566 5.017216 -6.510917 -7.2353797 13.183105 1.9275334 -1.8892853 12.816063 -2.6478658 -20.563019 11.005015 -7.2066364 -13.284159 -21.11107 -4.072065 -13.786057 3.5019643 1.6855234 15.62754 2.300222 -8.493504 7.317932 -1.3267082 2.5266728 11.933948 25.062899 -6.7752194 -0.39759105 7.9888034 1.0562198 -3.016485 -16.10715 9.780114 11.4664 0.08276156 -2.5089598 -2.7005644 3.7112617 -0.37921035 -5.8709435 16.94651 14.8033495 -4.963022 6.366968 -0.09274399 11.772249 6.2758803 -2.0583005 8.38562 -6.377829 1.9126433 10.437613 -11.432003 -4.7496543 14.650135 -4.603218 2.8106384 3.5977397 9.944241 3.4986734 -8.851399 -1.616755 5.204068 -8.075283 1.3373104 5.9521103 -6.969983 -12.838003 20.645025 1.9431465 5.9372506 -16.032515 -8.167803 -2.491993 10.641665 8.692416 -9.283745 9.093237 -5.4217916 21.072973 -10.228556 0.53785306 -1.7748418 -3.8693917 8.56007 -7.496909 3.2788174 4.557881 -0.49833354 -1.6327398 -4.5946484 7.086427 -11.455204 -17.97235 -0.12349284 10.2649145 6.54083 -4.73388 -6.300615 -3.9556665 7.2331114 -5.914237 4.8871813 4.924247 -0.35351384 19.934002 -13.038391 -3.3345983 2.1511095 17.885077 12.776083 4.827626 4.7510443 -11.742703 -7.18326 11.501088 -25.899067 23.524443 7.5420613 -6.8145585 16.700712 4.546237 9.837563 -23.328909 20.668007 30.39289 6.2600136 10.064714 3.166443 14.9032545 19.625832 -1.8307343 -1.3303298 2.9470863 10.320382 15.0019045 -9.063701 -11.093052 21.054216 -11.261398 3.5604053 2.1697092 3.3911214 -13.828838 4.420736 -0.7016506 -0.20850918 17.214245 8.603443 18.092085 -10.800024 -19.990692 1.1138262 -15.395016 -8.346578 -2.2038176 -8.500286 30.407173 14.578697 -12.790938 -3.7692215 1.9697568 11.076684 9.541154 1.0942587 -7.6155186 1.2110082 4.290911 15.242089 -5.6210513 2.8973575 -6.5018735 3.7448866 -17.10874 2.4162853 4.797806 -5.0399094 4.1114016 -5.769702 -1.9378544 0.33765882 10.734676 10.687899 8.150605 2.8499036 -2.6498826 5.8007627 4.84363 -1.5576729 2.387497 7.146544 4.700921 -4.25605 6.1015987 20.845705 7.17208 2.7134051 2.3824172 0.4438436 -0.8581333 15.080636 3.9667792 -7.826011 -6.3096194 -5.5899796 -0.7260599 9.504852 0.267362 -10.039957 2.5997446 -2.4973462 4.5197268 -6.034739 -4.5874267 2.246653 -4.830259 -11.8757515 -12.562613 -1.255554 0.6001812 5.2888956 -3.0862513 -2.2672431 7.254316 2.671915 0.35670048 7.405424 10.451872 0.36958438 -9.650217 -12.390161 -7.6699376 -9.426097 -11.905339 0.9707713 0.2319223 0.56833464 7.8055143 -1.9976698 -7.9848104 -7.554272 11.21361 7.484996 0.11529885 6.2034516 5.1247845 14.249821 6.31345 -18.50046 -7.165792 -2.8277035 -16.336926 1.2181087 -4.7100716 -0.14772873 -7.479827 -7.0523195 2.3264794 -1.9489095 15.911394 7.7671547 1.3266693 -1.0733662 2.695157 6.9901657 17.608011 3.189044 -3.282579 -9.446945 -1.9040639 -0.6764983 -10.084044 -7.957311 -4.0384755 3.1715355 7.63694 -13.82596 -9.589608 -12.49072 13.595504 7.104999 6.2108526 -2.2642736 19.493305 1.8056816 1.932338 -21.427021 2.1220288 -9.027811 -1.6170634 11.708132	(9Z)-17-hydroxyoctadec-9-enoate 17-O-diacetylsophoroside 1,4''-lactone is also published in: https://doi.org/10.1007/BF02898308, Asmer, et al. (1988) Microbial production, structure elucidation, and bioconversion of sophorose lipids. JAOCS, 65: 1460-1466. It is a sophorolipid and a lactone.
118372	-1.3607556 3.3040586 -2.7419612 0.25189483 -0.97296256 -0.9199009 -1.1267667 1.893081 1.8448149 -1.7501285 1.3484135 -2.832267 0.9082982 5.4638453 -0.5108309 -1.0569966 0.21196873 1.1458868 -6.310923 2.2403703 -2.716063 -1.9483796 -0.14042458 -1.4641895 -2.4595683 -1.246222 -0.6785593 1.8319088 0.21596207 -1.8947992 -0.9155366 -1.0724086 3.248551 4.1444044 2.8470886 3.48631 0.81039166 0.039136365 0.6617439 -1.2497597 1.6529988 -0.19358748 -1.1333574 -2.9186976 -1.9654454 -0.3092836 2.334602 -0.47653422 0.47505358 0.057599813 2.2248447 -0.24954832 0.6575654 2.6350787 0.0574914 -0.910409 -0.2971498 -3.2329764 -2.6635094 0.075777866 -1.383531 2.0186877 0.886903 1.6658845 -2.2656667 0.9881778 0.16666651 3.985677 -0.5153078 0.40450764 1.0198267 1.508162 -1.597959 -2.2037032 -1.1207911 -0.538938 -0.9730915 2.915461 3.0665836 3.6757674 -0.22352068 -3.4083989 2.3586462 1.4467232 -1.90471 -0.10320676 0.9243678 1.2884564 1.8330196 -2.3294654 -1.7731483 -1.3516842 0.84081554 0.92625904 -0.9856542 2.4661014 -0.601112 -0.3758968 -1.5221018 0.44807237 -0.66478366 -0.943822 -3.7550879 -1.2234249 2.837257 -1.080138 1.7868679 0.6280934 -1.3449861 1.5588982 -1.4899375 -2.7721922 -1.7416452 -2.0844414 2.7447133 -0.6676072 2.0810487 -0.18418568 0.9850191 2.575443 1.5645509 -1.5408378 -5.6635275 -2.5005584 2.4634361 -0.8872117 4.5764008 0.56491154 0.8234311 2.363271 3.039061 -1.1541078 -4.824062 1.7716246 5.9191704 0.59403706 1.9467307 -0.24969849 3.259113 4.256904 0.78956866 -2.508829 0.048955534 3.5445004 3.453627 0.0062533766 -1.5010898 3.1747675 -2.464736 -1.1739404 2.0074122 1.3157494 -8.0247135 -0.6680624 0.067647815 -1.4818187 4.6100907 -0.34470493 -1.0058204 -3.876432 0.22218183 0.743515 -4.7409363 -1.0051445 1.5244114 -4.2486258 4.671224 1.7034764 -1.2381227 -0.7893337 -1.5458344 -1.4938111 2.860312 -2.7812264 1.729531 -1.4996678 1.6274747 -0.6815501 1.3158182 2.1289437 0.6939291 -0.97951865 -0.43944144 -0.43834323 2.7625875 -2.5961313 -2.0027182 2.6396682 0.9052973 -2.507297 5.051807 2.0755005 -0.2666575 -1.8247682 -1.836245 0.89657044 1.5001035 -2.6520362 -1.5469781 -1.3084134 1.1705682 -3.8179457 2.3889968 2.0494466 0.78061426 2.671091 -0.04665698 -2.1306674 2.8667865 0.16658013 0.83694065 3.8632302 2.6594706 2.9842906 3.9395213 0.9837239 0.27362776 1.5805969 -2.3723724 0.46909493 0.73442703 -6.458013 -1.9103624 -1.096378 -3.2835517 -1.5308161 1.8019611 -5.0643067 0.99849224 -3.1429887 -0.27735844 2.0031986 0.78303367 -0.2959373 -0.556432 -0.34423316 1.9063687 0.431019 1.865773 1.0027282 1.256738 -5.335617 -2.316496 0.11566636 0.12528646 -0.98842573 3.1207862 0.5383201 -0.49269623 0.25018758 3.2385097 0.46648118 1.1320634 1.2392514 -1.6754805 0.45346302 1.8604357 -2.2886076 0.6276669 -1.4379773 -0.2477712 -1.6675364 -3.919007 2.856886 -3.424848 0.4625901 -0.5997091 -0.003208518 1.2063489 0.3332861 1.2767776 0.18360366 -0.21011007 2.0755992 2.853302 -1.1482036 2.5075634 0.9279089 -0.17039019 -2.2279446 -2.5074024 -2.171279 -1.142369 1.8898367 1.7701867 -0.7210319 -1.1891824 0.5808503 1.8598297 -1.5439032 -0.6309074 -0.22380935 2.928676 -2.6105564 0.91294867 -0.22585526 0.015983611 1.0251427 -0.2546345 0.23856515	6-chloro-1,3,5-triazine-2,4-diol is a dihydroxy-1,3,5-triazine that is 1,3,5-triazine-2,4-diol substituted by a chloro group at position 6. It is a chloro-1,3,5-triazine and a dihydroxy-1,3,5-triazine.
9875424	0.16896552 7.910062 -3.1074677 -4.4540663 -0.046267852 -9.58801 -10.831163 4.7840385 -6.032434 5.482508 10.958716 -9.514064 2.7654116 11.010629 7.36151 -3.0315096 5.4763813 1.5385236 -9.630145 6.0843506 -5.862693 -5.214944 -1.0761721 -8.452965 -0.13726021 -0.71338147 -0.18232211 12.235721 -4.20426 -9.030723 -1.7542131 -1.7219297 2.7168934 3.9217696 2.409273 6.69748 4.8207088 2.4875321 -0.6864397 0.8943091 -3.6032093 5.1661444 7.3950715 -7.1869535 -1.0223792 -2.929594 9.771438 -4.835285 -1.7806578 1.6008748 10.090061 -1.166588 2.8120003 3.2847288 -4.0522485 5.1021576e-05 -5.4810286 -4.050803 -3.3181555 0.2002775 0.9148901 -0.5449854 -3.3710535 4.5115356 -2.5151336 3.2035403 -1.487982 0.9925653 -2.3124666 1.0134827 1.0797882 1.7542133 -4.3965144 -0.088637054 -2.0628603 -3.5378597 -6.0471153 9.809495 8.951275 10.668633 4.5742373 -3.951181 2.347665 1.9533924 -2.4895275 -2.6746006 -0.9097654 -5.934964 9.640298 -3.4998863 -0.69211626 -9.521773 0.2984142 0.94587725 2.215016 1.2758694 0.69120073 -0.77808267 -12.272852 -0.19772328 -3.4284863 -7.811265 -5.9004107 -1.6651357 4.300529 3.1061997 -0.93504345 -8.3888035 2.1848776 2.0546193 -3.3063197 -3.202313 -5.963401 -6.2056675 8.093023 -4.694008 5.6324735 2.7012932 2.2829247 9.878118 2.8888345 -1.817886 -3.4797773 -1.1344355 12.547035 -9.056959 5.914087 6.936695 -0.9155576 1.9104922 5.5884104 1.9334321 -10.886447 -0.18445809 7.9043427 6.142971 -4.697147 -7.8011756 2.8553717 9.165405 -2.9210622 1.707869 -0.17400679 3.7078803 10.92351 -11.090764 -5.084106 1.3889116 -7.418842 1.4890054 9.467527 -8.940212 -15.254861 3.4987988 0.23370804 -1.2365394 1.7819587 0.47146142 2.719693 -10.16999 -0.4810179 0.05498138 -2.8681257 -3.5181615 6.391073 -0.8524282 10.861586 5.198145 -5.5788984 -5.5506907 0.52251863 0.8303366 6.715488 0.15147518 2.2693295 -3.4978335 4.7206774 -0.27727658 -6.5725055 1.5893328 8.780991 -1.22039 -9.855863 -4.073399 3.8330648 0.35345757 -13.118033 3.9446354 -3.5196424 -0.3649467 10.90543 -2.2121568 0.67039907 -3.219173 -4.077035 -2.4628336 8.683074 -0.7497555 0.56084174 -0.44729453 2.788237 -10.688863 1.958435 4.8223963 1.0223584 2.9672983 3.9549744 -5.7230167 10.579775 3.4717412 -1.7279472 11.236024 3.0325396 -0.49999085 8.247763 0.39675266 -2.592905 1.9548626 0.31742394 -4.86772 4.7296815 -9.666386 -11.502789 -4.270645 -7.6471353 0.7105226 7.768138 -1.3754915 3.0029087 -2.2720873 3.1583412 14.13599 4.3712196 -5.9920783 -2.966353 -1.509748 -4.099401 -0.6476394 -0.28926367 -4.8140717 -1.9914258 -5.646358 -5.3586154 1.5741845 -3.4198766 -3.9493933 3.5242925 2.289654 -7.4670367 1.6039147 2.6513147 8.692444 4.297131 -2.4026034 -4.6732883 0.6587609 7.347221 -3.2008052 1.0496968 -9.74891 -3.1624095 -4.7098484 -10.92372 3.2364674 -10.318334 -1.4150361 0.70476675 0.44764978 1.7012001 3.4727817 2.958479 -2.8847454 0.41140303 13.584211 9.939771 -5.2350807 4.179377 10.635801 0.19743484 -1.8315983 -12.334462 -7.2458572 -3.982062 9.755844 3.5414877 -4.173697 3.5409057 0.3694051 6.6480865 2.3722565 2.4946864 2.9859853 8.884415 -0.8272859 0.82423496 -7.060639 3.6047025 0.36988187 2.1754947 8.452152	BMS-453 is a member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It is a potent retinoic acid receptor gamma (RARbeta) agonist that acts as an antagonist against RARalpha and RARgamma. It has a role as a retinoic acid receptor beta agonist, a retinoic acid receptor gamma antagonist, a retinoic acid receptor alpha antagonist and a teratogenic agent. It is a member of dihydronaphthalenes, a member of benzoic acids and a stilbenoid.
122097	5.1093693 13.283623 4.290339 -4.254201 -6.20007 -27.271217 -2.1811264 -3.0480464 19.57289 15.080834 10.230286 -15.013339 -17.638556 25.288307 12.024419 -1.8338686 25.293798 -13.5818 -38.671146 19.409107 -11.293782 -34.102535 -22.64738 -2.9409983 -22.196577 8.358198 0.5065918 25.080847 1.6653149 -15.734654 5.677181 1.9069806 0.05147612 18.148024 35.63051 -1.1483166 -7.893044 18.429771 -5.427165 -0.2228518 -22.443926 10.441789 17.731316 -4.150867 -6.240395 -1.2129431 -0.78406537 6.7315006 -4.010737 29.66666 15.089746 -13.13195 17.734509 0.38960522 20.572107 15.586243 -6.182904 23.700882 -6.318208 -2.518379 15.586231 -18.699413 -4.3947825 25.754368 -13.918116 -6.9090858 7.4487543 10.490383 0.8041802 -14.842107 -9.032456 5.5078487 -22.468908 3.0770466 7.81625 -13.921335 -19.423725 28.056797 4.164134 10.232665 -14.466865 -9.983587 -7.1727433 14.594779 9.910878 -8.572288 13.460559 -4.764283 21.517368 -7.8351254 5.2319 -3.3567882 -7.432552 6.0912085 -2.220014 1.3816801 8.775523 10.407042 -7.608652 -9.731051 12.652133 -16.80096 -22.04429 3.0676496 18.956802 14.91564 -10.7669 -12.420382 -3.47331 16.545158 -20.161083 16.404379 10.291194 -4.6276274 26.672619 -18.751484 -4.6501327 2.951928 20.040293 20.947422 15.969728 10.485949 -17.37044 -7.223987 19.611242 -38.689075 29.638311 11.906106 -20.856634 18.699932 -0.49441648 4.8500357 -25.875504 20.576588 37.50254 13.300349 11.072121 -0.765035 30.648973 26.366978 -19.309744 0.54691756 6.7115912 9.211515 27.321877 -18.425392 -20.224058 23.877474 -19.901825 2.2695863 3.1695688 1.6724972 -18.187735 7.595379 7.54541 6.1423364 27.044676 17.228312 32.69412 -11.887306 -26.329548 5.2220516 -15.6219425 -3.4343162 -10.482279 -0.7459971 46.67394 11.941089 -21.338411 -6.5930433 14.227981 21.976673 8.04936 -1.0878091 -7.8639483 -2.5768127 10.302879 22.028831 -6.4650493 1.3411115 -20.787851 8.428115 -22.780811 -1.3045881 8.684762 -4.488091 -5.612847 -6.86744 6.0633764 -0.10295015 18.259016 13.074404 8.136455 -0.44062117 8.87707 8.447518 12.281111 -1.3887262 4.770199 6.4576116 6.3098083 3.845713 13.883494 28.383226 10.443655 5.2396674 5.8217673 1.0038542 4.3168826 17.97802 3.3310196 -4.127565 -20.461382 -15.245346 -1.2352928 10.711354 -1.1203079 -2.4114037 6.7961802 -3.4006026 4.2448077 -10.3241005 -6.7277575 9.91739 -3.3802953 -25.38455 -15.305074 7.865864 9.471018 14.641747 -1.0183942 5.2948575 8.923397 -3.6436167 -0.49260896 5.573607 18.136248 -1.4019544 -20.191101 -22.189205 -12.073044 -0.5997613 -9.318893 2.0524557 1.1892625 -0.075119905 0.20140891 0.7066039 -8.406285 -11.996669 5.022126 5.090964 -13.238287 8.154633 10.1826105 22.925455 6.5341053 -23.199923 -3.2450402 5.773936 -22.00389 -3.2300508 -5.0477047 -0.6749495 -2.1820674 -11.914358 13.448089 4.2384486 18.11758 -6.8253274 2.5008104 -1.1548119 -3.9978235 15.641063 26.487766 15.686733 -5.3569465 -4.374712 3.9649322 -0.78811586 -12.928677 -8.58777 2.8345528 0.6760029 9.538598 -17.439117 -23.453913 -4.920848 27.402267 10.683924 12.751759 -10.06223 37.957615 4.7543344 -3.371266 -34.08901 -0.80415416 -10.662226 13.362268 12.551263	Soyasaponin I is a triterpenoid saponin that is composed of soyasapogenol B having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It has a role as a sialyltransferase inhibitor. It is a pentacyclic triterpenoid, a triterpenoid saponin, a trisaccharide derivative and a carbohydrate acid derivative. It derives from a soyasapogenol B. It is a conjugate acid of a soyasaponin I(1-).
86289316	0.1517143 11.51812 -9.417936 -3.836335 -9.029522 -2.3483331 -7.0845675 4.2038946 -0.47888845 2.6847906 4.7304816 -12.634228 6.5068126 22.537348 1.2082767 -6.752638 13.22754 2.0530498 -19.916327 5.1664267 -4.5274396 -9.4332285 -3.5848572 -10.695348 -7.9610868 0.85911053 1.5638889 16.098911 -6.7472744 -9.122537 -2.987165 -3.4289782 4.4936805 11.970348 11.199293 9.576483 -1.9831601 7.999625 -1.5081261 1.5001004 2.7651088 -3.8142524 -1.020545 -14.063125 -4.4084425 -4.4281807 5.3230233 -2.6321125 3.2814925 6.559046 10.091494 -6.1240096 8.170769 13.480323 3.2673533 0.43352735 -2.2466266 -8.616868 -5.716726 0.16069263 -2.1042783 -1.8078688 -5.3340263 12.419942 -3.3440437 1.2264407 2.5696375 12.11756 3.7961748 -2.831372 5.6057296 5.1153035 -12.42343 -8.453619 -2.2124715 -6.0755153 -13.289728 15.98377 16.222443 18.25749 -0.9372928 -9.62523 5.0160704 10.508254 -0.44826144 0.22852737 1.8229058 -2.4721856 11.864505 -10.836465 -8.605532 4.1861305 5.6846685 0.11412259 -5.1819515 9.471298 3.3084016 1.8042047 -1.5565265 -0.08487636 3.312985 -16.795315 -17.233044 -5.78211 5.6749744 2.1840847 5.853472 -9.039394 0.8948169 5.049292 -4.839371 -2.7736545 -14.750712 -6.907823 7.6465244 -4.419003 5.5215015 -2.7509491 5.8543463 13.275896 10.284793 -1.905654 -11.821052 -6.589362 11.349501 -18.79625 18.799992 -0.56875527 -0.25205982 10.470693 13.979363 -8.797133 -16.37711 4.217252 21.390442 4.0572405 4.8724833 -0.19083673 17.93692 19.504423 -7.114655 -5.4437804 -7.056144 10.189449 12.669892 -9.519632 -4.5292163 9.425969 -13.217536 2.1612167 4.1131897 0.6585442 -34.555458 2.519175 -0.998613 -6.501511 14.2181425 8.448901 7.8839664 -15.2584305 -10.109533 10.209708 -8.510141 -7.61888 9.07054 -6.861268 11.711309 13.27729 -4.707578 -1.4635507 -4.169534 6.015103 7.0059156 -3.4036162 -0.47215694 -5.416664 7.7709184 8.178587 1.1470815 3.4313312 5.9188147 -2.612142 -7.306127 -7.9218044 8.474243 -13.310866 -15.328349 11.13672 6.6354795 1.1679293 13.591745 12.376391 0.56648934 -2.7597718 -6.3749456 0.86672956 6.815481 -5.1658144 2.1401267 -0.58962876 -2.4102483 -11.890246 7.169175 9.937483 -3.5658154 3.0799356 2.0131571 -6.143256 8.455631 4.4646378 1.3927363 14.884242 9.234947 -3.526896 11.34465 -1.4930857 2.0080628 1.596117 1.0976126 -0.36742672 2.9516878 -11.2379875 -8.610796 4.1287684 -19.130432 -4.785438 8.904558 -10.222995 1.220166 -9.926787 3.9394014 8.726101 4.2422867 -10.92661 3.1354513 -0.88657475 7.4829545 -2.8632102 3.4434109 -1.8158381 4.0053277 -9.220445 -6.94362 -2.869845 -0.56541836 -6.316698 6.592704 3.2385685 -0.9628849 1.6274031 11.092413 5.4260645 -0.8413126 2.3921874 -0.69339293 1.4346983 13.005976 -11.840267 0.09195734 -11.280371 0.6741671 -11.738956 -13.074041 0.6624141 -13.099319 8.415998 3.1842399 -0.08526312 5.033873 3.1305661 -1.96096 -2.1417835 6.6852164 13.3616905 5.303506 -5.9849496 6.9035273 9.529699 1.6702368 -10.0287075 -21.511976 -6.984375 -11.463491 6.5742054 9.764861 -9.238936 -0.91621614 0.20871635 14.772091 -2.9226875 2.743625 0.8377096 16.979525 -3.3217185 1.7112495 -8.826391 6.5094924 1.1896073 1.5699133 9.070801	Primary fluorescent chlorophyll catabolite(1-) is a monocarboxylic acid anion that is the major microspecies of primary fluorescent chlorophyll catabolite at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a primary fluorescent chlorophyll catabolite.
9548829	6.403334 2.9306693 -1.0870148 -2.5789106 -4.0437975 -0.24615484 -4.0070634 -1.277551 -0.28571633 5.055997 6.962638 -6.676576 -1.0621612 7.3516893 0.68994975 0.61788905 8.204602 -2.0407917 -5.788689 4.2321916 -5.3247304 -5.044619 -7.149527 -0.7181866 -7.6762314 1.8545622 -0.6132414 12.727387 -1.1771408 -5.548173 2.8371773 1.0332263 -2.9367511 5.4116325 10.282212 -2.0899694 -0.44225547 4.1199727 -3.603236 0.059070528 -4.862582 1.2773014 10.378797 -2.3806107 -2.5286272 -2.3197148 2.076355 -1.8574369 -2.1500473 2.9625678 5.664508 -4.3040013 1.6786337 -0.2152966 0.8209393 5.490576 0.7864561 5.5223346 -2.0379064 -1.1492032 5.4502697 -8.184828 -0.95436895 13.4780855 -1.8272662 -1.8267179 1.1352177 1.8076963 2.9937022 -2.8786354 -6.294111 1.5607474 -5.560307 -1.9813193 3.2015693 -2.7356713 0.42338562 11.254417 3.902846 5.2608247 -3.4513125 -0.5554685 0.06102167 9.042638 1.9026073 -6.5908165 4.797722 -4.2545877 13.537359 -5.1029134 3.5384283 -1.2668973 -3.7065716 1.2111541 -2.6791563 6.957647 -2.5428898 1.7046304 -3.533756 -0.25740135 1.7737813 -7.70799 -6.1400027 1.7001159 4.7275844 4.3644924 -3.9431362 -7.1512914 -6.3533263 8.745437 -4.29566 2.6434872 1.9444107 -0.4939925 7.2579017 -4.2549744 -0.07688515 -0.19977272 5.1064262 6.9692626 1.0819436 3.4190283 -4.0435486 -0.30090615 6.3440843 -9.766227 8.755648 4.1500616 -0.9328213 6.8301167 4.2254467 -0.37937042 -11.215109 4.505528 7.4862 1.6321508 5.129527 3.30179 8.37703 4.242514 -4.5287323 0.87838864 0.43544462 2.7819467 0.5130117 -5.485459 -6.1343517 6.666113 -2.169604 1.1049477 -4.7918124 -0.0582671 -6.023384 3.5506241 3.7582371 -2.1463275 3.4831305 5.474159 6.320623 -3.4892166 -5.3187785 -0.26148388 -7.198556 -3.4279602 -9.569675 -2.2687175 9.451303 3.2979045 -4.169059 -1.9852751 -0.95042056 4.196358 0.45407322 1.2883179 -3.4357548 -2.8767655 -0.80325854 6.989212 -4.012369 -0.14177975 -2.4366295 4.6194534 -4.8489995 0.64269155 5.812752 0.04910174 -1.7512227 2.173703 0.977907 3.668595 5.803502 5.8898754 3.014814 -5.976208 3.6521182 1.1042897 5.380022 -0.33582968 3.0495286 4.6535687 3.7698777 2.6586394 3.8809633 6.3502665 3.9642184 3.4811344 4.4783616 -1.552991 -0.11193714 5.4148355 0.89502084 -3.73266 -3.7797892 -5.118678 2.3854837 2.279022 0.8152065 -3.8726344 -0.11738742 3.49807 4.914415 -6.0642214 -3.3632257 -1.3041035 -2.4742155 -5.6237106 -3.747428 -0.3856897 -0.72478026 6.674529 -0.43220288 -0.77680826 3.669928 -2.041112 3.0691497 2.9996724 2.6343234 1.9478875 -0.57589024 -6.145058 -4.7528906 -1.3924606 -3.3090289 2.486326 -5.278942 -1.5545522 -0.9233232 4.283761 -4.566617 -4.337098 2.9229279 0.9041477 0.627131 2.2053092 0.22546254 6.573555 2.9417396 -3.105135 -0.061787575 -0.4938271 -4.909402 3.1043882 -5.2220078 -0.45057577 -3.0682907 -3.2420413 0.13052599 -3.6541834 5.040227 0.2485823 -1.1987776 -2.937616 -4.180895 5.5188003 7.119592 -2.1246064 -2.2352185 -0.62800956 -3.0735679 -6.2982764 -8.1502495 -3.4209073 -2.535901 2.3594117 1.4549373 -5.2379065 -9.710225 -1.2440836 6.856205 3.292644 3.238863 -1.4645567 11.366299 -0.5787001 -2.6543097 -11.475814 0.3381242 -2.4397447 0.04175976 5.73555	Daphnane is a tetracyclic terpene alkaloid and the parent compound of the daphnane subgroup of the squalene-derived Daphniphyllium alkaloids. It is a diterpene alkaloid and a terpene alkaloid fundamental parent.
70678618	4.5759 22.472128 4.6598043 -4.6498456 6.7909575 -30.157425 -1.3622159 14.066466 11.364964 13.27234 13.491503 -14.082771 -4.0311713 11.778317 8.348957 -8.804705 9.3553295 -4.2285085 -39.95961 17.888174 -19.50335 -21.277002 -22.449179 -15.360461 -19.561121 6.1521926 4.292474 18.028103 -5.771017 -15.49761 0.29948857 0.9166418 5.3415365 17.743042 23.701975 6.758187 2.934949 19.659409 1.9515901 1.4895884 -15.415231 4.999046 -5.9164076 -7.178717 -18.13253 0.31577647 7.586695 1.8312994 -1.8363606 15.407216 20.913633 -2.6059349 13.570027 11.06226 22.869476 -3.837699 0.76394224 1.6658947 -9.654954 -13.266608 5.6526365 -12.202716 11.385992 16.63033 -8.753368 -1.1292326 7.095161 2.904968 4.77458 2.0788586 1.0518159 9.592357 -23.096104 10.491002 0.24273914 0.84755933 -23.40013 12.159339 4.5832334 6.8099804 -10.182192 -11.050823 -2.893405 8.849839 3.176472 -3.1413083 14.805372 6.726239 16.25208 -10.937434 -5.835621 -3.00718 6.7087355 5.251733 -6.6185927 -2.1251097 17.665028 -1.8704009 5.6759973 0.19433784 12.3674135 7.7863064 -15.463008 -1.4503987 2.9605582 -1.6157227 1.5685561 -0.45306557 7.1190853 22.042759 -18.507008 -2.6674173 -9.11529 -3.4400156 18.254803 -5.979205 -4.3330836 2.626546 15.494365 14.350751 18.208714 -0.40704972 -27.821177 -1.5180991 12.307512 -26.203623 32.950893 15.9635935 -7.787565 22.181156 11.006363 3.3493726 -21.318983 23.936613 33.257442 2.29027 9.063357 -0.23564935 29.80824 21.161592 -3.458082 -6.041807 5.2239127 17.080431 33.137444 -22.987167 -8.774202 29.692432 -26.652744 5.0457177 18.670551 1.6073986 -25.832724 5.163508 -7.0402284 7.8063393 24.575407 22.663313 27.982101 -13.42255 -18.827612 0.733539 -24.486082 -8.791801 8.976241 -12.239791 38.935127 13.140486 -18.409332 -3.513391 8.923166 13.721136 15.273053 -7.336916 0.30350745 -5.9833574 26.671562 12.940201 -1.0324097 -2.5090919 -2.4735556 -2.137969 -9.544883 -1.7038313 14.840075 0.26243892 -0.20584677 -7.5207305 2.807223 -3.9577942 17.132006 11.466137 4.9072905 -2.7236738 -3.7887115 10.125648 2.9042249 -4.7552705 -2.96161 -1.55862 -7.2349014 -10.541829 13.50024 20.060215 3.8733985 3.9687932 1.3244071 -3.7858067 11.071729 15.840472 6.0011 3.48936 -3.498867 3.4010284 -0.63641983 15.715519 -5.2893004 9.476112 13.169636 -2.610717 -4.124063 -9.95192 -7.5094066 10.4898615 -15.307637 -13.634252 -8.755773 2.783082 4.1768637 -1.4673748 -0.28718102 13.369259 -5.50336 -4.133126 -1.7931206 2.899532 19.613531 -3.9581168 -7.512476 -7.55126 4.922808 -0.061805993 -1.9427893 -5.642932 13.967443 -1.6270295 2.1587012 -11.453158 -3.9521418 -2.5614069 13.946618 9.187005 3.4713633 2.0514126 -1.0294538 11.795439 2.670198 -24.61569 -6.809921 -0.9109453 -6.2765007 -10.476447 -3.7680693 -1.8812556 6.1607637 -5.399135 10.951737 5.795661 10.733391 -6.517433 1.089253 6.4633565 13.231769 -2.6913252 26.732302 9.164664 -3.2304826 -14.989727 1.9524647 4.926343 2.5746248 -7.7033486 -7.251844 1.0459492 14.20237 -14.174417 -2.1950536 -7.341582 12.773872 -4.9118395 15.267934 -6.8680243 19.693954 -6.2218804 3.5545237 -20.351837 -4.4243608 6.867072 8.790378 7.696819	Acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA is an adenosine 5'-phosphate derivative that has the structure of acetyl-coenzyme A dephosphorylated at C-3' and with a 5''-phospho-D-ribosyl substituent at C-2'. It derives from an acetyl-CoA. It is a conjugate acid of an acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-).
9548793	6.586817 6.038886 -0.6134814 -5.393175 -2.1614037 -10.125683 -5.540199 3.3562026 1.2766329 11.113211 9.343358 -9.197857 -2.9333782 8.610985 2.811964 -2.6527824 9.066168 -3.8328836 -13.429357 7.9423842 -12.048532 -11.5807085 -10.210704 -5.973421 -9.897018 5.0418515 5.3335133 16.722025 -4.2952876 -8.64043 -0.850958 0.679897 -2.7740495 10.487303 12.513911 1.1889001 -2.9356167 9.059187 -6.9318295 1.8692186 -8.032397 -1.2169914 11.096308 1.2662183 -6.5729823 -1.8387723 4.7356534 -1.0919046 -4.400146 9.594781 7.079961 -2.5902522 8.84066 0.17302158 4.0485992 6.097728 0.2920071 7.6575284 -2.5575159 -2.7380757 8.418392 -7.8424625 -1.190324 10.843695 -5.7498636 -3.1422305 4.3495345 5.7967906 3.2574592 -5.1449137 -4.5813556 3.2845125 -7.7624693 1.1237633 2.6090982 -8.095307 -6.132803 9.944652 5.8050127 6.275623 -4.478477 -4.402201 -3.8810904 10.03722 3.3166745 -9.031001 3.9718103 -2.1930702 15.176212 -4.8396893 5.533729 -0.5526556 -4.4855328 4.2423806 -3.8095374 5.5166764 2.5088716 -0.42810863 -5.0819917 0.11434293 0.20743456 -5.592409 -12.179593 1.9855636 6.847134 5.1198063 -10.167288 -8.194819 -5.414716 11.229566 -15.424896 2.7802038 6.353508 -1.2297457 8.906027 -6.6951685 -0.6991234 1.0918673 4.843074 13.276082 7.5255113 2.8594818 -7.646089 -4.059655 8.100707 -13.632158 13.888671 5.119524 -5.639519 10.990504 7.4074335 0.63506556 -9.803212 5.296602 9.250128 -0.33402494 9.006498 2.4653816 12.154093 8.595771 -8.446988 0.9274291 2.7423434 5.980358 5.509561 -5.4480853 -8.880655 9.947568 -7.0556846 0.5517649 -0.4208901 -3.7427268 -5.232389 1.2845404 3.9265485 -3.0797193 9.37099 5.678526 10.093766 -3.7150078 -11.144246 0.8675622 -9.94653 -4.6424565 -9.58451 -4.932949 11.613339 3.3081565 -9.513967 -2.8701212 -0.12231675 5.7007966 2.2824025 1.910769 -3.7539709 -2.832523 5.430373 14.330347 -5.572749 -1.8041512 -1.1226342 9.170458 -8.582528 2.293599 6.901102 3.1978035 0.029652312 -1.71761 4.7789764 6.0612006 10.347633 11.756595 5.2857375 -5.9380083 0.83741665 2.6706412 8.062139 3.2925236 2.9030406 3.6678119 2.3317568 -1.882647 9.398052 11.285818 5.3577785 5.064685 3.291496 0.67597353 3.2441335 9.508812 -0.8725697 -1.8101242 -7.2112637 -6.623022 2.4532144 3.8130796 -0.3884192 -5.7673545 -2.2460954 -1.0449896 3.311117 -5.4307895 -6.1817145 2.691055 -0.9396965 -9.55973 -5.90605 3.5685647 -0.57789314 7.7875667 -1.1260633 0.352049 1.36009 0.62055814 2.891603 3.827959 7.616403 1.2622056 -1.5611185 -8.144346 -5.190708 -1.8087561 -4.230563 1.7814591 -4.421411 0.2892518 1.6005894 2.4407647 -4.1149354 -5.242359 6.1816916 2.3122785 -1.4737489 4.2532635 -2.5441904 7.6250176 7.3388433 -6.1106153 -1.1062462 1.6523855 -4.2261543 -1.2841135 -3.390728 1.4871805 -3.163847 -4.7862554 2.8937948 -0.82627535 8.3362255 -0.9348916 -2.8060021 -2.852232 -1.8090755 7.8686314 13.2407875 -0.008797813 -1.507956 -4.7349243 -0.3836317 -7.8421116 -9.573419 -4.070559 0.94711566 1.2384524 6.5248547 -10.503865 -10.734617 -2.622837 13.989847 4.253095 7.7866583 -4.031286 16.135296 -0.33892348 -4.1394596 -14.828692 1.9557528 -1.6053011 6.045731 6.619577	Taurodeoxycholate is an organosulfonate oxoanion that is the conjugate base of taurodeoxycholic acid. It has a role as a human metabolite. It is a conjugate base of a taurodeoxycholic acid.
72715811	8.521864 14.745151 5.654756 -13.739189 1.0375264 -12.373114 -9.405287 9.971026 -13.215627 10.991011 20.353645 -14.208129 5.5056477 -3.4431121 -1.2113255 -9.192658 2.828077 13.592043 -21.343273 0.9704685 -8.610226 -5.3178916 0.4274131 -22.695356 -9.291996 12.978777 1.1388578 20.074429 -12.790586 -12.312047 0.53375834 -11.362912 -5.6672673 10.1971 20.972694 13.291644 -5.718486 25.84647 -2.7600024 12.940464 -3.160403 -18.326029 -3.6761312 -7.363854 -20.212267 3.1117046 -1.841552 5.6460705 -4.834869 9.988766 19.416029 8.998261 14.50147 12.194536 10.370263 -15.058277 0.6408938 -2.4512563 -1.9082305 -7.8310757 -1.4007137 -21.907352 0.44682574 26.2817 10.83905 2.9852824 1.9429356 -2.9936457 11.625931 -10.524993 2.7799165 -2.716052 -11.373613 9.467429 -4.3602147 3.9598935 -6.887005 15.079083 6.100284 4.8132634 -11.614153 -2.796507 1.9062879 16.107458 4.0372868 -0.5491872 6.0411043 6.34678 25.012823 -15.298991 5.0166492 10.431216 14.687813 -4.836042 -3.18476 -1.7644718 6.0549707 -0.83368653 11.023371 12.491512 12.097411 7.970622 -11.229559 -2.3398316 -20.826908 9.571252 2.762586 -0.21915561 9.446809 19.21661 -10.564851 6.4805164 -19.56089 -5.2395277 2.7434237 3.8497455 -9.951567 9.016996 14.630066 17.690691 28.493448 3.814104 -8.450496 -0.47659293 14.012313 -35.94977 18.824524 26.797829 -0.6028216 19.205772 23.052586 -14.848516 -9.779283 9.328334 17.772697 -5.832433 10.740229 4.177074 26.771906 4.6772056 -10.389352 0.8827366 1.3888844 9.6977215 22.65308 -32.77561 -7.9217978 24.542608 -17.437164 1.3756189 4.8641343 0.045139164 -18.147684 3.1593077 -8.369859 7.475035 8.824687 22.428041 31.903353 -4.330427 -22.758318 8.438535 -10.130784 -14.216757 17.875965 0.6206716 10.80548 20.347607 -12.499778 14.716557 8.408092 18.255993 -2.309382 3.742186 -4.0187683 -0.08002363 28.672796 9.096764 -18.341763 -20.72081 1.3916719 4.986371 -10.03858 1.1349828 14.153945 7.297094 -4.693581 0.06234072 11.088643 16.5759 3.7335658 27.771551 -1.5508199 -1.864165 -0.047411844 4.9569054 8.286997 12.315216 8.7526865 4.566493 -12.575054 -0.60881704 7.9140167 6.4814086 6.728001 -11.973647 2.2118614 -2.288505 3.9222023 1.9215503 -10.4268465 -0.09295243 12.266506 -19.44393 1.801034 -4.3790226 -6.5494475 -7.5337343 20.161175 -6.7286434 -9.008523 15.274442 -13.326392 10.070735 -36.996143 5.9661145 -12.905237 -1.2606446 -12.901428 12.523734 5.5289426 6.4167533 -8.14442 -11.90829 4.3505936 1.2934579 26.128872 -3.771099 -12.438537 -4.1110864 -1.9480939 -4.082118 6.241457 -6.852647 5.7553773 8.109806 1.3322791 -1.6391875 -6.630023 20.462496 14.932214 -0.8115978 -2.3493724 1.6642385 6.1997833 -7.4848747 15.280594 -13.898338 -15.352691 -9.790112 7.378928 -10.770519 -2.227934 -9.96405 11.785493 0.05960469 4.4333215 -11.563133 16.807323 -7.4321775 -10.791035 -5.1812105 4.262649 3.6892998 1.878045 27.282282 -5.619953 -8.383019 16.44174 -7.831639 -9.868334 1.9390669 -9.85323 -1.7528148 17.709337 11.632838 4.890674 -8.963259 12.910151 12.575398 16.363148 5.5121064 12.682734 -2.2462068 10.448695 -9.958241 7.484602 1.3304919 6.1989126 9.585468	1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate.
22693263	0.12450583 5.566583 -1.6295134 -2.4768963 2.9755616 -2.096484 -7.324757 2.5284228 -6.0673714 4.1276298 6.728605 -6.007662 1.2257411 4.553236 1.7831413 -3.2520194 1.4963636 0.7332954 -8.884454 2.239406 -4.6563187 -1.475281 0.8855239 -6.406375 -1.1598864 2.0896602 -1.7483046 4.6071405 -0.37045616 -5.2864437 -0.34710333 -0.69059366 0.14599401 6.07843 2.3121452 3.6059437 0.18687887 5.1052804 2.0065808 -0.8044786 -1.5817466 -1.7466735 -0.7574165 -3.7849965 -3.2373295 0.018740589 4.861828 -3.5776563 0.46104035 2.8296213 4.0291753 0.26609737 3.9734511 4.4021573 0.25263894 -1.0356193 -0.4793779 -4.1588364 -5.05767 -1.2992166 -1.6072764 -1.1051427 1.8696737 5.5349894 0.26414654 0.6717151 -1.0493289 -0.44947448 -1.7203002 1.9550867 -0.95476246 -0.29909113 -4.484552 0.40965587 -2.055621 1.0052406 0.035369873 5.1423564 5.8717704 3.3930664 0.5001228 -1.9500725 1.1303977 1.5360076 -2.0674043 0.6464012 2.0412967 1.303833 6.401457 -2.1086771 -0.29448843 -2.121321 -0.20734209 -0.3593646 0.17034012 2.6718903 -1.0765775 0.22220716 0.48217773 2.1265924 -1.0232952 -2.3321073 -3.981531 -0.3403762 -0.2524068 1.9549677 2.2862287 -0.6654956 -0.46258622 4.0164986 -4.122992 -2.395715 -6.720318 -5.291359 4.4373093 -2.446557 2.0037656 4.724787 1.0519446 5.784453 5.165456 -1.4652197 -5.429438 -1.5659829 6.9814506 -6.1439567 7.2156053 4.3069673 1.110916 3.921931 6.988018 -1.912669 -8.717446 4.272073 7.2991266 2.8512375 -0.20897147 -3.0174303 3.9680598 3.2186227 -4.1489544 -0.5949557 -1.5993146 2.632773 4.7156343 -4.836056 -2.0359871 3.3257499 -6.0968614 1.7421367 5.312221 -2.6197424 -9.378396 2.0075617 -2.2012622 -2.4254951 3.9315834 0.5905958 2.8622255 -6.243925 -1.3724602 -0.9439863 -6.630087 -3.0598032 4.3921423 -2.459393 8.203022 5.0609975 -2.5763116 1.5563179 1.360606 -0.16867507 4.419721 0.68557036 2.3795404 -2.9849632 4.7116113 -0.0639881 -6.1772084 -1.9531122 4.261429 0.46407568 -3.249816 -0.099887386 5.0749216 0.10052901 -4.745901 4.5180645 -1.1198616 -0.27391326 6.598947 1.214131 -3.0059566 -0.6210176 -1.3624296 -2.5480213 0.9005576 -0.69851387 -0.6663909 -0.39798445 3.4353957 -6.9611683 0.9380652 2.0381458 0.55484277 1.0039876 0.31264657 -0.4227552 4.0880055 1.7966669 -4.003841 7.1569586 6.6266546 2.2373784 5.0201216 2.8926153 -2.3929522 1.7673529 -1.4600619 -1.703577 0.32651055 -8.610063 -4.4595475 -0.2883715 -7.950139 -0.09292164 4.363853 -5.2951827 2.163044 -3.007628 1.6137793 4.9576426 0.7105569 -3.415557 -0.21456322 3.2527611 1.2479407 -0.39781794 1.0916506 1.7257572 0.30674303 -3.988998 -0.5023733 0.55676734 -1.1757526 -0.7888135 5.058072 0.62738156 -3.8198676 2.3329153 2.799397 1.5372506 4.1423664 0.29062867 -2.4339018 -2.0155942 3.657144 -3.037353 -0.07380194 -6.0016227 1.8207524 -0.6923667 -5.1099434 2.9775152 -1.4461218 2.0257435 -1.9904568 -0.653327 3.299526 4.464024 1.2956944 -2.02733 3.2500558 4.4594746 8.896693 -2.9666574 1.465212 1.7452694 2.3250308 -2.0563245 -4.57422 -5.736636 -1.80534 4.040655 2.5991836 1.8933423 5.773459 -3.3775036 1.4357576 -1.4009371 1.5051026 2.4797134 4.5253916 -3.3212392 3.4216807 -4.5044956 2.2284117 4.1403627 -0.04295682 1.57863	2-chloro-N,N-dipropylquinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted by a chloro group and a dipropylnitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, an organochlorine compound and a tertiary amino compound.
92136172	-8.211694 9.780802 6.046328 -2.8590162 0.67283046 -34.0927 5.099368 -0.51507497 19.648912 9.695683 1.4609619 -7.889774 -14.796253 5.138924 8.272094 -5.5986643 9.070814 -17.82067 -38.719204 19.317045 -10.337545 -28.794264 -21.132957 -9.713518 -12.945176 2.4262183 7.74252 11.664462 2.0299928 -12.815496 5.2980576 -5.344312 5.266995 16.101423 26.775824 2.8392737 -9.819951 18.78331 6.212007 1.7184844 -16.580803 9.747798 -2.3740666 1.711995 -6.6482396 -0.905217 -1.5135652 13.985601 -2.88362 37.372734 14.210283 -5.8406043 19.123753 6.234686 28.192854 -1.3567508 -5.969552 19.37204 -6.277168 -5.758816 10.029846 -12.166037 4.8215857 8.892548 -13.497115 2.6271465 11.017624 5.867869 -0.093155295 -11.249164 2.1903825 8.235567 -23.453545 5.7961783 -2.5035412 -12.231782 -32.88652 17.300243 0.7340552 4.4060006 -20.828745 -13.607163 -11.891143 6.6019278 12.232646 -6.761482 15.086796 5.174579 16.670658 -4.4014945 -3.5728931 2.13211 0.015888497 11.309238 -5.499246 -6.893652 16.798111 3.886345 -0.83902276 -6.604454 18.581612 -1.523979 -25.375998 -2.1773794 13.779289 5.0802445 -6.0828443 0.7061474 2.9930596 12.882521 -15.0147705 9.892927 3.0553997 -2.2085712 25.186934 -17.338987 -6.375462 12.117766 17.037827 15.762417 14.861612 6.3441586 -18.146936 -6.7215433 15.3242 -33.290546 31.742044 15.990215 -20.6151 16.179596 1.6552035 10.939075 -26.718306 33.388714 35.850018 6.1118164 6.461793 -6.614109 33.745804 24.902826 -13.303586 -1.961693 5.216292 10.880709 39.51756 -18.540754 -12.519289 31.008215 -22.817812 2.453556 12.5382 7.5422397 -18.645502 9.449706 2.5819595 6.8416595 33.05068 18.874868 37.686996 -7.878314 -35.658894 0.14092486 -18.582129 -2.269118 11.086456 -5.923364 47.20671 15.955635 -23.705008 0.8733698 14.096517 20.365099 16.256704 -2.2071657 -6.263824 -1.8774058 28.288912 27.524784 -7.456887 -6.952631 -17.012478 3.7373683 -17.20858 2.3847513 1.8990034 -5.0084877 2.1046891 -12.554895 7.585136 0.052930802 13.607751 9.058699 5.9016895 10.759419 1.3803391 12.035353 4.737015 2.4612205 4.8273325 4.9831448 -1.1047843 -4.7274156 9.221628 24.897213 7.50513 -2.0101938 -0.6080608 1.3830625 -0.63999856 13.052697 3.0262036 -5.274459 -10.956871 -6.2092156 -7.7335057 16.230064 -6.0518045 -1.2255656 9.33215 -7.8653517 -2.7479208 3.5876532 -5.158473 17.809414 -8.91453 -14.609272 -16.59401 8.845742 4.595335 12.411625 -2.12973 4.3616524 1.3196821 0.39450002 -2.581563 4.138333 15.914162 -2.408038 -25.692167 -11.278088 -2.774193 1.068887 0.69682884 -7.8195724 13.442416 3.1326652 3.904416 -11.938646 -6.5542912 -2.7418547 7.521357 6.4814925 -9.981309 9.833281 8.347681 12.806664 1.6719488 -24.729124 -9.570122 5.5186315 -9.760902 -13.458783 3.3375611 -4.28571 3.4879642 -6.5392976 11.482576 13.334333 21.050926 -6.7041593 2.2128925 0.22900584 4.804803 4.1558433 26.117985 22.955772 -4.9980564 -11.598516 14.162148 13.040171 -3.0027251 -1.7721574 6.75338 1.9665928 18.003134 -16.815094 -8.971266 -4.216437 21.649218 5.3198047 14.7211485 -13.012677 31.062078 -4.382971 7.4372253 -30.474543 -5.90737 -5.258838 16.386648 7.827503	Beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc is a linear amino tetrasaccharide consisting of two N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosamine disaccharide units linked (1->3). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
65309	-3.917288 4.559032 -0.4216572 -2.131343 -3.4068334 -9.919992 -2.1191516 1.0461221 2.336703 2.8233428 0.84402955 -3.7405493 -2.4662185 1.8391123 1.694597 -0.035973374 1.5313809 -3.5578308 -10.459102 6.428513 -4.883603 -9.97869 -4.579112 -4.825112 -1.8124297 1.4844065 3.1054544 3.467532 -0.38544098 -5.9045825 2.2809188 -4.55917 0.24222338 5.223929 5.819924 4.4583197 -1.6112953 4.9247656 -0.44392818 2.8247707 -4.225769 3.2199192 0.89493394 -1.1430044 -2.1538494 -1.3563989 0.40549475 3.0855339 -3.253392 9.481491 6.559986 -0.52891546 5.1737375 3.0130908 5.7360435 0.09796111 -0.04973484 4.851301 -1.0689536 -1.901495 3.4255056 -5.8716345 2.4118545 4.851731 -4.7658877 1.148336 5.641968 3.4676363 -1.1510293 -0.72057015 1.8885696 3.363696 -6.1258945 -0.7962065 -2.1775289 -2.9322588 -6.8633842 4.306433 2.9040942 3.5232015 -5.54425 -3.941548 -0.5959483 2.5775743 4.735836 -4.5558906 3.594666 1.8315318 7.7160225 -0.43010765 -0.63988423 -0.9910902 0.005346313 4.0151253 -0.41542882 2.5019472 3.0562582 0.986223 -3.5602765 -1.6495697 4.5511994 -2.2607577 -7.7371225 -3.0276082 3.8208141 -1.8035531 -3.7089672 2.8951876 -0.6238708 1.7205075 -3.0102332 -0.62696356 -2.5301454 -1.4347701 6.182201 -4.507056 -2.0191543 4.468527 4.8826904 5.0647917 3.1389692 1.2996476 -5.420793 -2.2797792 4.418364 -5.6418095 8.38464 7.303285 -5.455156 3.8337312 3.5800765 6.116101 -8.905568 6.993291 10.795376 0.12565993 -0.456982 -1.3647206 12.414585 5.979168 -3.016616 -1.3602564 -0.2587907 4.025025 10.583059 -8.933636 -2.2289028 6.2412424 -4.8445706 0.5786503 2.001049 0.106955275 -8.684037 3.9131851 2.9701107 -0.17552277 10.040438 4.4292936 8.247715 -3.3116777 -8.738633 -0.7406634 -3.801354 -1.2954911 3.219095 -2.0474384 11.171523 2.5458708 -6.447814 1.0025538 2.6689177 5.1262355 5.467285 -0.22281514 -2.389796 0.35155904 9.886849 10.474834 -2.8328338 -2.6144164 -1.5182803 -1.6893128 -7.0597363 1.9742858 1.7400112 -1.2399888 -1.1953608 -0.19568318 3.7118647 2.2724414 4.2928934 2.9655664 1.7388929 1.7112304 0.41332096 2.5823894 4.2638745 1.2261211 1.3310096 0.6536965 -0.93315583 -1.4697164 2.6875904 6.310871 1.5675907 -0.6560814 2.105246 -2.102183 1.9773908 2.7237067 3.342318 0.2957083 -0.72349554 -0.28156012 -0.11649898 3.9844208 -4.071532 -0.85879487 4.4488373 -3.6251488 -0.31136677 1.0158724 -3.3000655 6.4236016 -5.834387 -3.1675856 -3.9546037 4.748957 -1.9240228 3.4728522 1.20789 2.9036715 -0.17896837 -1.0167099 2.2117133 -1.5965611 2.521862 0.61424905 -6.541781 -4.3017807 -1.6636103 -1.3499687 -1.6916595 -1.5373098 5.3840303 -1.0923369 -0.23064463 -1.4867634 -3.7235432 -1.1047093 5.570174 3.3100708 -1.8036889 4.251438 0.98513114 0.26125208 3.6007714 -5.605881 -0.9485973 1.6951544 -1.5041767 -3.7966063 -0.19557455 -1.1018413 -1.860928 -0.85505784 3.833809 1.9404894 5.4619694 -2.5217273 2.061891 0.19702497 -1.4209144 2.5183175 6.4343295 5.748491 -1.3834224 -1.9293233 2.5292063 2.6410258 -3.6619687 2.5497062 3.628166 2.3011215 6.721252 -4.514043 -3.3231723 1.2767941 5.6348763 2.013907 4.802641 -5.2526927 9.36909 -4.197264 -0.6366982 -10.674854 -0.7390257 -2.537225 4.683548 4.8043876	2-deoxy-2,3-dehydro-N-acetylneuraminic acid is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2; it is a minor component of body fluids although abundant in sialuria.
45266544	8.567047 19.877485 5.495687 -14.43648 3.5700936 -28.064543 -3.9363003 18.16785 2.5706627 14.181112 17.797297 -22.527939 -1.5116668 8.391529 3.3806622 -13.44253 2.4044285 -2.9785936 -33.708767 12.840652 -28.167963 -20.83423 -21.472248 -21.753794 -20.388775 8.937258 5.9072165 24.392439 -11.739028 -19.039698 -0.8628652 -5.067069 -1.1292739 19.838392 24.219023 11.881289 1.0237424 20.185078 -4.4564867 10.214652 -12.890534 -4.0578647 -4.5406704 -10.399397 -23.756361 0.765342 8.218295 1.9299574 -3.7982476 11.653607 25.276016 -1.2509747 13.939092 12.752024 20.770811 -7.2221856 6.209914 -2.8117757 -9.143951 -13.647248 3.0633588 -18.355719 12.995622 20.532913 -3.8895192 1.9935552 11.620842 3.3421896 5.9568305 1.1248755 -0.30387625 11.245764 -25.202234 7.24475 -4.9260283 0.69871694 -21.365744 10.175914 7.6904845 10.688348 -12.756577 -8.906654 -2.8810637 11.616449 4.5023847 -6.4446926 15.446497 10.047868 24.367502 -9.223821 -5.3043585 0.032965988 6.093898 3.0454113 -8.69069 5.6341724 13.669955 0.24970636 3.466312 6.464513 10.660276 10.448876 -12.453118 -3.240654 -5.3315015 -3.250048 -3.7211516 -1.0183008 5.8047223 26.108414 -21.31373 -8.358902 -17.684412 -1.4998214 14.597139 -0.96044624 -2.037981 2.8661911 16.049662 18.472643 22.56208 0.44860634 -27.183298 1.3745489 10.077134 -28.4428 34.343678 23.633429 -2.671891 19.259323 21.686783 -2.6103048 -22.359133 20.010109 24.969002 -0.1221454 6.837719 2.5389764 35.41675 12.308638 -5.2367744 -6.610673 2.5260763 19.976397 29.500525 -31.42942 -5.6416583 27.641464 -23.86295 2.8939214 12.418825 -0.8063376 -28.679476 5.46662 -2.9805377 1.4172509 19.355507 23.982927 26.034288 -10.553207 -16.781475 4.398413 -21.245943 -17.31106 7.543512 -13.277995 29.717651 14.813024 -21.26061 -0.46429825 5.6365204 18.035162 8.23056 -4.7092175 -1.7118816 -12.17506 28.500732 16.409426 -7.370618 -17.5843 5.2799635 0.2725009 -8.813761 -0.42251277 15.260571 3.5987387 -4.6552415 1.1593344 6.15131 6.8627777 16.369637 20.649662 0.738034 -7.3626175 -7.3227525 2.3665252 3.9178834 -0.35760066 -1.5971106 -1.0104563 -11.6244955 -9.361728 13.591188 22.091722 1.9655803 1.0785692 5.3580313 -1.9842353 16.323767 14.695553 2.6684685 -0.49476135 -2.7914097 1.3743066 -2.5944164 11.433072 -6.593606 7.8082933 16.893978 -0.45579815 -4.2556887 -7.288373 -12.051611 8.491648 -26.285818 -9.832202 -6.4082804 2.8931906 -3.878393 3.3780513 0.36732504 14.948526 -10.172167 -10.051442 7.737702 1.0910293 21.97675 -6.1764326 -1.710215 -5.419689 4.6033106 2.98068 1.2007859 -8.467699 14.943368 -0.37292752 1.5292821 -7.170862 -6.63877 -0.9637626 17.14189 7.6953807 6.2350497 2.289168 -3.982519 6.6189976 7.045767 -19.30401 -4.9813943 -1.25254 0.524505 -9.426788 -3.8259816 -2.5421343 10.786885 -0.24141595 7.3357773 3.669763 12.943862 -8.984694 -0.49775374 1.9854292 13.7079 0.59020746 27.851467 5.6926246 1.606343 -11.842442 1.2510198 0.81300324 -2.6398447 -5.8636107 -10.46029 2.2978907 18.902716 -8.0715685 -3.681086 -7.494479 10.967313 -2.9803038 23.018793 3.7958262 18.691465 -12.023906 0.48106527 -24.646492 -3.5645022 9.687217 7.044825 9.935814	3-oxopristanoyl-CoA(4-) is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopristanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 3-oxopristanoyl-CoA.
24820754	2.2532594 7.518332 -1.8398213 -0.6286408 -1.5801716 -7.123514 -8.495519 -0.1670056 -1.309665 3.0934224 3.9499035 -4.2521105 -0.4533712 11.709097 2.1476755 0.7441662 7.241514 1.5448842 -7.1563234 6.4661207 -3.394086 -0.36340505 -4.4451156 -5.885848 -3.441413 -0.88005936 0.76104975 9.527829 -1.7410201 -0.9887713 -1.0098807 -1.409501 2.5305772 3.9323888 6.42219 -0.12912862 1.0969028 3.0963302 -2.1925533 -2.9908822 -1.2266252 1.9846039 3.8224301 -0.6908249 -0.84300554 -4.1655226 3.7833061 -1.3648064 1.5454187 2.2813594 4.7028747 -4.434305 3.1412132 1.029591 -1.9439944 -1.5930018 -3.4511669 -2.0567071 -4.8909397 -0.93480754 -0.3662655 0.4095208 -3.7012508 6.4794097 -1.0132675 -0.9981659 -2.931149 2.8687534 0.24368948 -1.9922943 -0.8569348 5.4172325 -1.7193832 -1.9204147 1.8620429 -3.0505571 -6.9969687 10.021111 5.7086477 5.893418 0.69425005 -3.0640612 0.83998656 5.222312 -1.7685965 -3.398847 2.8645968 -4.1887593 9.261509 -5.767172 -0.016694438 -2.52024 0.7398888 0.49041137 -3.326168 2.6582785 -2.986652 -0.08622553 -4.8873386 -1.4084749 0.46528435 -6.117704 -8.211565 -1.4495741 6.692058 3.2594266 0.53846526 -4.7431035 -1.6899309 3.8270774 -1.2201827 -2.199789 -0.62584716 -3.2573338 10.022412 -7.999014 0.46933097 2.3039567 5.050042 6.219858 2.0549607 0.4960263 -5.792649 -0.1874781 8.759511 -9.524779 8.691234 3.9663854 -1.7521769 4.608984 4.6717286 -1.0025166 -9.272266 4.0345564 10.583589 2.0840726 2.3332546 -1.4418416 2.579984 8.390364 -2.85392 -0.40875858 2.4633136 5.3721695 7.614513 -1.8389254 -2.8999627 5.591291 -5.801524 3.2636044 3.8712604 -0.47657675 -12.167709 0.65888405 0.13195904 -1.7299497 4.6958065 2.6976304 4.7329626 -7.4212575 -7.1938434 1.4902254 -5.1454396 -3.793534 -1.0640302 -3.9913654 10.312621 4.4056563 -3.141245 -1.5994076 -3.5674276 0.8625098 5.3701887 -1.1390352 0.72509 -1.0234237 1.4153453 4.5243297 -1.0529969 3.6833677 3.7468271 1.0431005 -5.185571 -2.9004388 4.673328 -4.9634356 -3.5762815 -0.5628063 0.30237558 1.7578597 7.9351115 1.9536806 0.55668694 -2.4646103 -4.1092834 4.0498133 5.1713977 -2.103149 0.6362714 3.0489714 6.3421206 -5.3600183 3.4667225 2.478684 4.955381 2.9945138 1.272984 -3.6167052 3.6320295 3.150301 0.84515756 4.121999 0.29155067 -1.5625615 4.170451 3.1520457 2.0037599 -1.4293813 -2.9988844 -2.6091886 3.2500887 -7.929799 -2.0981574 -2.440574 -6.077631 -3.284945 0.6265542 -5.3061533 0.9741747 -0.31619355 2.4397936 2.2460675 5.0881386 0.48491874 -0.6902039 0.41637927 0.40119052 1.2858558 -1.5109416 -2.068827 -0.6864137 -8.309751 -4.617798 -0.6964351 -1.9883175 -1.2436059 1.5879711 2.3357282 -1.5827299 0.7835388 4.077344 4.952991 0.90784293 -0.31649542 -0.19654274 1.3991024 4.84176 -7.9820175 -1.6256088 -3.6401052 -2.692428 -2.1137648 -6.5444646 0.33096325 -9.349181 -1.3043923 -0.37278003 -0.4483733 3.1886628 3.195373 0.348191 -2.4957168 -0.12539145 7.5426793 7.329546 -1.5123669 2.7046452 1.1159348 -2.4834862 -5.1236854 -9.26758 -4.043136 -5.579355 2.9883442 0.71916324 -5.663436 -1.7223179 -0.49053836 6.7291737 0.59025365 0.23593995 0.6583783 9.549029 -1.903347 2.4500644 -4.5798717 1.9192864 -1.3957839 1.9434295 4.754316	10-deoxysarpagine is an indole alkaloid that is sarpagan bearing a hydroxy group at position 17. It is an indole alkaloid, a primary alcohol and a tertiary amino compound. It derives from a sarpagan.
21126309	2.841137 2.508902 0.1847862 -0.09031143 -1.4345593 -0.9408001 -0.34600365 1.3180243 0.59250045 2.3257658 3.4953983 -1.6074839 -0.4856366 1.2145524 0.28737235 -1.3599527 1.2477919 -0.624842 -2.41925 2.0944657 -3.038353 -2.3976142 -3.524219 0.20002747 -3.1970353 1.074447 -1.2776728 2.120714 -0.7102732 -2.7599664 -0.9984592 -0.28290296 0.44867444 1.7815449 3.6520581 -0.1741816 0.24395165 1.3172193 -0.0016473904 0.26222044 -2.8541698 0.7064745 2.3559842 -1.5119419 -1.2462614 1.4281112 1.3981717 -1.089474 -2.4987044 -1.4339914 3.5534482 -2.369524 1.0288907 0.4508039 1.4049649 1.107772 -0.2192222 -0.083839655 -2.0542085 -0.78604954 1.9844426 -1.3538454 -0.1538537 2.8255785 -0.3136914 0.60967404 0.68948865 0.38734227 0.80294114 -1.0123037 -0.42753163 0.92416173 -2.7560244 -1.0158652 0.48181862 -0.48006567 -0.8661208 2.1272163 0.9225701 1.3467467 -0.76761425 -2.178363 -0.5860169 0.77714133 0.055602968 -1.1238211 2.079698 0.09421044 3.0155559 -0.21584257 0.39458662 -0.51577705 -1.3712381 -0.3660041 -1.7136376 1.7422956 1.8206805 -0.97912854 -0.2577443 0.010934871 1.948574 -0.5325153 -1.4712281 -0.07161325 -0.30419135 -0.38004112 -0.050005868 -2.130447 0.45160568 2.6985745 -2.5159917 0.30180216 0.5254996 0.5552914 3.5298986 0.9713015 0.29346785 -2.776417 1.4379177 1.3989462 1.6375297 0.066019475 -4.5785356 0.28101325 1.2160378 -2.4730241 2.520345 2.2201972 0.60352695 1.8979839 1.0749174 0.073338315 -3.227063 1.1627051 2.4752445 0.8691076 3.081434 -0.23457378 2.9406672 0.51475596 0.5598538 0.37458977 0.24064358 1.9205804 1.4267522 -1.7338871 -1.2706832 3.5401926 -0.21400523 0.29151872 0.65003955 0.8427246 -2.5672824 -0.8906488 0.82757765 1.1945671 1.7953026 2.2366314 1.0353014 -0.5268899 -0.20721541 0.6982957 -2.8127313 -0.06170492 -0.9582541 -2.550976 2.9180803 0.83485365 -2.790341 -0.06195554 0.62190586 1.5540498 0.4433796 -0.5029378 -0.24804685 -0.9883979 1.3121278 1.3193637 2.3467712 0.16611587 -1.9034464 0.904001 -2.4205868 -1.0337862 0.5139264 0.19348195 -0.37320828 0.3819521 0.90877706 0.15708478 1.863979 3.0627196 1.3198435 -1.1260163 -1.267604 0.539281 2.9353056 -0.9173188 -0.84554315 0.10785332 -1.8097734 -0.5927367 2.5426612 3.0337596 2.2643483 1.4630159 0.9107233 -0.15281402 1.7415386 2.4649758 -0.31567097 -0.33196506 -1.2285482 -0.91218305 0.50495374 -0.79805046 0.26283425 0.8597961 2.2733192 2.5322165 0.9648937 -2.700401 -1.4220815 0.676595 -1.1583682 -3.2355108 -0.35817528 -1.26884 -0.12872088 0.7315265 -0.80249226 1.9262694 1.1829731 0.5033442 0.43146208 0.48062313 1.5262516 -1.0551794 0.32791403 -1.9528973 0.49095786 -1.3517212 -2.01614 -0.37899318 -0.32817426 -0.885931 0.20810851 1.9571317 -0.4293097 -1.3138305 0.9880991 -0.30310938 1.5235496 0.7969958 0.65698266 2.5218878 -0.009333971 -2.0322862 0.7171672 -0.8915386 -1.1535637 1.024636 -0.7229497 -0.072636396 0.18152237 -1.9457669 0.0039397143 -0.55469775 1.7689826 -0.45853087 -0.5804518 1.6360264 1.0115181 0.61721605 2.740209 -0.4129017 0.7876392 -1.5599657 -1.163732 -0.5998403 -0.046236247 -3.2421556 -2.4466703 0.05455282 1.3463387 -3.175947 -1.7691243 -0.21671991 0.6478156 0.6774818 2.1012735 -0.3311554 1.5572222 -0.44591653 0.27386484 -1.9513676 -0.7327117 1.0490592 0.6854598 1.6001037	1-aminocyclopropylphosphonate(2-) is an organophosphonate oxoanion resulting from the removal of two protons from the phosphonic acid group of 1-aminocyclopropylphosphonic acid. It derives from a phosphonate(2-). It is a conjugate base of a 1-aminocyclopropylphosphonate(1-).
20173	-5.241319 3.4259427 -6.440917 -1.4751022 1.6409748 -13.652717 -8.846451 2.306453 -3.913441 5.994634 10.46755 -12.009459 -1.2722751 9.930528 10.996329 -1.8303633 4.085445 -1.6479981 -17.831621 6.546047 -9.035618 -4.19646 3.143882 -6.0787416 2.5895748 -3.4583285 -1.4107077 7.900309 -7.9054613 -6.040895 -5.6282516 0.2308101 2.4411755 7.3656383 -2.7144961 7.3397083 -0.6976366 4.279038 1.0997132 -1.3835324 -3.7433593 1.7045711 0.18324801 -1.7113863 -2.8478644 -1.7792675 12.81605 -7.6029797 -3.408595 10.2948065 6.6401644 3.7348719 6.0758066 5.2386756 -1.6621202 4.5674987 -12.5409775 -1.1829684 -6.725438 -2.8590448 3.7572255 -2.037936 -0.26573443 -0.66748583 -5.831016 1.4150044 1.6892456 3.895507 -1.8904178 5.7934823 5.8624644 -1.8522077 -2.1392736 1.5440686 -4.309794 -6.3934193 -8.747318 10.410386 13.489778 13.615532 5.064367 -7.5886974 -2.3512921 3.9993982 -2.736999 -2.0218873 -2.8635836 -0.51317865 10.770395 -1.8224139 0.094135016 -8.409389 -5.902079 2.3139553 2.913204 3.286742 7.164381 -4.0706286 -7.7671595 3.4830244 -7.417786 -3.536336 -11.14613 0.14360568 7.639907 -0.90672773 -1.9194229 -5.8758287 4.011369 -0.42201963 -13.745975 -0.21386226 -2.224594 -4.2671566 7.9584837 -3.1290646 4.23272 1.2371343 -1.6654849 12.846844 5.512603 -2.2473829 -8.040586 -8.854711 12.101905 -3.546337 7.193103 5.291386 -1.4788252 4.2473593 4.6699033 -1.0192417 -6.582834 2.8734598 6.3412952 1.5107635 0.08609548 -11.616991 2.2285988 7.9306817 -8.187878 -3.170182 -0.54506814 2.2777078 16.812532 -4.024872 -6.495096 3.038581 -7.6893435 -0.44492036 14.390145 -10.16773 -9.94805 -0.97610545 -3.173123 2.3729122 6.4297056 -0.83357537 0.28320915 -5.8601637 -0.71821785 -0.62714064 -7.4693255 1.5842024 9.511866 -4.4413333 13.32898 2.870436 -4.893311 -8.301028 3.0257359 0.49161112 9.561903 -2.0551069 3.2220695 0.6807858 10.275843 3.7660198 -7.6084685 0.13906702 6.3082356 3.973985 -8.283005 -3.0734951 5.3333797 2.5569136 -7.4497776 4.7815394 -0.38366097 0.69107395 11.080799 1.5552411 4.1462207 1.333832 -9.106163 -3.8524892 7.0305085 -0.68713737 -2.8268428 -5.141419 -0.3619924 -18.178186 6.702745 5.9126563 1.8571262 3.4874444 -0.015675947 -2.1096146 9.690362 7.231648 -6.1937847 11.603309 0.17423685 3.7857943 6.959118 2.0446649 -0.8899984 3.798469 -4.2149415 -6.1112676 -1.6455331 -11.887186 -7.259183 -2.142131 -6.3828354 -3.088014 9.883703 -1.5804335 5.310951 -4.5421667 4.13142 14.51924 1.9786006 0.3676847 -4.8072133 1.6409678 -2.7992325 0.8409728 -1.1772785 -3.6133745 1.2857769 -9.046894 -4.345048 1.9812204 -2.46283 -1.6247336 9.30371 -4.130056 -3.398305 3.9478488 -0.15754119 9.874257 6.5578074 -0.01352708 -9.0156 -0.30629626 3.0528886 -6.504563 2.2285728 -6.064602 1.8861206 -7.1073995 -3.601491 5.50939 -9.30926 -3.0612404 -1.9163978 4.762289 -0.16839048 9.059401 3.2185178 -4.610434 -0.08109543 17.24806 13.854397 -5.437154 5.240014 5.937364 5.9943056 -2.93827 -12.19523 -10.920339 -5.837214 9.780412 13.525551 -9.833002 10.388616 -1.7343789 9.845116 1.7353965 4.96621 -3.2053971 10.261674 -3.215697 1.5317674 -4.375182 1.7158893 1.8158482 7.10502 4.302947	4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid carrying two additional hydroxy substituents at positions 4 and 5 as well as a phenyldiazenyl substituent at position 3. The disodium salt is the biological stain 'acid red 29'. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthalenediols. It is a conjugate acid of a 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.
44421648	7.5436096 4.5018363 -1.5454919 -2.6179223 -5.6613855 -2.561149 -4.374861 -1.80608 3.8752687 8.60258 11.120539 -8.611411 -3.894157 13.879503 3.1431289 -0.8954102 17.463125 -2.4830675 -10.568113 4.5569644 -4.45965 -13.817206 -8.855664 2.995334 -10.600037 3.1164482 -1.5613861 18.34447 0.6338252 -8.63333 3.3786924 3.910347 -2.0252116 7.2460403 13.3352585 -0.7281564 -0.6692653 4.919703 -6.3979406 -1.2572184 -7.736239 4.6587863 17.341234 -5.357559 -2.588005 -2.23033 2.292114 -1.9143448 -1.4456973 4.4309664 6.1446414 -6.4227843 5.697849 -0.5085828 1.3380708 12.890741 -0.9389502 9.264326 -1.5886476 -0.47980574 9.799269 -9.177794 -3.5699675 14.824095 -4.8327956 -4.601463 4.817666 5.8735843 3.489657 -4.8587904 -9.286254 -0.31271067 -8.197221 -2.0459664 7.292776 -6.2864103 1.1312916 12.88138 5.027083 5.1912518 -3.3131886 -2.10465 -1.0753396 10.225975 2.9960518 -7.7071915 4.8576503 -6.87247 13.445932 -5.0040674 6.9304852 -3.2102637 -6.026783 1.8175459 -1.6367382 7.643771 -1.3712467 5.1900883 -5.805126 -3.753938 1.2848027 -14.547558 -8.004883 2.6604106 8.252613 8.210746 -9.019352 -11.498211 -6.303136 10.806425 -11.124266 6.7376146 6.512409 -1.329999 9.611418 -7.2085714 -0.49927747 -3.7240903 6.963556 10.936999 3.6136296 5.333611 -4.3019223 -3.1989915 11.695615 -14.513866 11.782626 3.0952187 -4.9709063 11.015307 1.1694939 1.7334116 -11.562026 2.8645685 11.054432 5.7879825 6.360556 4.7971644 10.715433 9.108601 -7.590308 -0.45632297 1.4323056 5.870314 0.16221789 -6.622402 -8.927892 6.61672 -5.355736 -2.509354 -6.6648984 -3.0091717 -8.018549 3.9765494 6.5284657 -3.0680237 5.335822 4.655342 8.716807 -6.023819 -5.0538926 3.165264 -8.050416 -5.122154 -16.378546 0.28994533 12.243553 2.8592427 -6.9054365 -5.998517 1.0059422 7.4630766 0.44937736 1.2146734 -5.264809 -4.834102 -3.6341655 8.659902 -2.3346393 4.2651353 -5.9588337 6.2192183 -9.892044 -0.3331901 6.4794583 0.8627378 -5.7065234 2.5260158 3.750149 2.6898289 8.881518 6.0832605 5.544119 -8.564385 6.460771 0.89775556 9.23849 -2.1206765 2.014919 4.6183066 4.5178914 3.4260647 5.8571877 10.984593 5.036674 6.2918987 7.1752076 -1.163163 2.3246636 6.641506 0.25319192 -1.4069409 -8.008196 -10.047767 3.442349 2.0367715 1.6788675 -3.7635882 -0.41457954 4.1126065 8.327506 -8.392671 -6.2440968 -1.4097307 2.6993968 -11.29483 -3.3557134 1.5467802 1.2015414 8.359253 -1.6745408 -0.22197807 5.9247437 -2.9287481 1.4585443 3.6791613 4.8858433 0.558651 -3.0660694 -12.673474 -6.97506 -0.9436706 -8.644348 3.3612127 -8.157217 -2.8026474 -1.2084978 8.736681 -4.939357 -7.4301763 2.3636854 2.3118067 -3.2788312 2.6755369 -0.39956594 12.089833 7.3523226 -4.12525 2.4948802 -0.11810963 -9.910276 3.3333013 -6.549063 0.9503112 -6.0311155 -7.3156085 1.6788691 -2.2218459 6.9322996 -2.7501602 0.4811524 -3.2763913 -4.904777 11.377985 9.551795 -1.3431071 -3.3828452 1.7584293 -4.5434713 -8.770202 -14.157292 -4.869596 0.9773856 2.1633005 -1.5104109 -7.615995 -16.686995 -0.20977314 13.491741 6.0191946 4.910824 -2.9237332 16.99464 3.6942494 -6.167753 -15.766624 2.0739698 -4.5027943 2.209224 7.846242	Cabraleahydroxylactone is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a gamma-lactone and a secondary alcohol.
992	-0.8461095 3.1943562 -3.6424448 -1.6299715 1.2009202 -2.1706505 -6.533337 -1.9161239 1.6734577 -5.985104 5.8136535 -2.7970488 -2.227288 4.0953355 0.723656 3.214879 5.0946007 0.59080046 -10.714354 3.5804286 -4.382591 -4.385023 3.1430385 -2.452053 0.833643 -0.45809716 -2.2317235 6.1448255 2.4934354 -0.512082 -1.8124375 -3.5469348 8.574823 6.313209 1.2782451 5.9293165 1.72787 -0.65808994 2.2986648 -1.8601476 -3.346288 -5.3105335 -0.2073002 -7.775156 -0.37147278 -1.170607 4.533212 -7.222443 0.9248023 1.840617 2.040818 1.4072106 6.4221344 4.4155717 2.2208204 6.213387 -6.5030847 -1.5592208 -5.664045 -1.5936944 0.41968995 1.625821 0.92240584 3.7297869 -0.6738062 0.57715327 2.6011178 5.688996 -2.881269 5.0400023 2.9539168 3.7093313 -0.11064419 -3.264875 -1.2066922 -1.357347 2.1869483 4.048588 9.512 6.7458677 0.9512171 -3.609428 -1.2689054 -0.6915578 -1.036423 -1.8705747 -1.9531145 1.7459892 7.145113 -0.805205 0.90539974 -2.6026356 0.68207157 2.2565029 -1.8432999 4.4511576 -3.4123206 4.1648517 -4.460572 1.3819348 6.1273384 -2.5083425 -6.9458666 -1.5900629 1.4814433 0.5538772 -0.31344628 1.3606793 0.29087278 0.13929194 -1.5406584 -3.6761456 -0.7634369 -3.1485326 1.2407638 -2.3626888 0.8515787 1.6855638 -0.45240954 1.9312392 2.2759888 -6.1030655 -4.233118 -1.9603882 2.8604271 -0.62485194 3.3719444 -0.9591475 -2.018193 0.115587555 1.4505266 -2.6992667 -7.623278 5.4476237 7.2665577 3.1732783 0.86390644 -1.6196862 3.4204373 3.2267427 1.5229315 -2.598403 -0.82402074 -0.043927476 2.896707 -7.055434 -3.9115152 4.439251 -4.5569806 -3.828072 3.391149 -0.91640985 -6.530606 0.22490837 1.2743796 0.4918754 7.256237 -1.7871368 -5.780813 -2.164406 0.047015622 0.049869817 -4.5755854 -1.7086709 1.9824766 -5.3474236 10.663471 3.6197436 -3.2231858 -1.6497083 -3.3995264 0.99512345 6.1964445 -5.1902957 2.3938415 -3.587823 1.395973 -5.657891 -2.151503 0.67736465 1.9669508 1.6822435 -3.2015657 -3.7826977 3.6850433 0.23571621 -6.446045 3.5929964 -0.0770129 -0.7086363 5.7422876 2.3979897 0.015593663 -0.4089324 -5.1434097 -1.3005931 1.5853437 -7.127359 -1.694136 -2.2045927 3.764729 -7.4064426 3.8525162 0.33545482 0.86023533 0.14580587 -2.0260332 -1.2942182 2.8726413 -1.953259 -6.610559 6.7154174 3.4763978 0.5963251 3.5058231 -1.4729215 -1.864 -1.6185714 -2.4129958 1.1148492 3.974034 -5.995991 -2.0475407 0.9959822 0.111630134 -1.759714 3.0958679 -11.629701 4.070132 -3.5558667 5.1220365 3.386087 3.1051216 1.5294163 -0.6787142 0.9242361 2.157387 -0.26680404 -2.5210268 5.683996 -1.1954143 -7.4100146 -0.773127 4.03999 -1.989493 -0.5841785 5.256948 1.9565856 -3.7753098 -1.0937802 -0.66078526 2.2885168 2.3850594 -3.2893825 -3.4399662 -3.765012 4.558094 -0.6780505 4.429203 -3.161162 0.09155071 -0.21048209 -0.46641362 2.9542441 -4.234956 -2.092167 -0.32431525 1.6215181 1.4648236 1.5035812 4.8790135 -4.5408463 2.0551717 7.74768 5.8940744 -4.5522304 1.8609525 6.0519047 -3.5035233 -0.7067043 -8.135477 -4.253001 -3.540121 2.8108184 -0.36331356 1.8148729 2.1733587 -1.2427986 -0.065430164 -3.826393 0.41713572 4.5054536 0.14029121 -4.654714 5.1851006 1.2100192 3.103326 5.463118 -1.1676528 -0.2918648	Pentachlorophenol is a chlorophenol that is phenol substituted by 5 chloro groups. It has a role as a human xenobiotic metabolite. It is an organochlorine pesticide, a member of pentachlorobenzenes, an aromatic fungicide and a chlorophenol. It derives from a pentachlorobenzene. It is a conjugate acid of a pentachlorophenolate.
53481791	7.17977 12.468725 4.6797276 -15.409152 7.663744 -12.885996 -6.012022 11.779378 -12.598585 8.997 16.687351 -17.553366 3.390336 -0.46034864 -0.6609486 -9.71053 -3.3425927 11.241507 -25.635977 1.7262381 -12.633717 -12.422817 -1.6096683 -25.372152 -10.735098 17.020609 1.9661155 21.502665 -12.8707695 -14.739882 2.1109843 -11.763099 -4.432933 12.690988 19.150557 15.432809 -8.636347 30.695282 -5.919211 13.968978 -5.0611897 -18.71317 -4.2493615 -5.0192347 -23.188541 2.796552 -1.1904321 4.5482864 -1.7269688 10.806007 17.907461 6.8740325 15.682257 8.655548 13.047493 -16.97395 3.2447307 -0.35315883 -0.90269196 -11.123316 -1.1623834 -23.98454 6.5823183 26.363422 11.584432 2.9205756 1.5085975 -4.725811 8.1275425 -8.289114 0.38742477 -1.6297551 -12.233025 12.828089 -3.7529714 5.5336084 -7.902205 12.757132 4.530881 6.458504 -15.185317 -2.41236 1.8237287 15.437633 3.166907 -3.2173226 9.454486 6.722965 27.977354 -11.05045 2.4796548 11.566634 14.125395 -4.9123006 -1.9213904 1.329529 4.952378 0.23085684 10.995406 16.034958 13.069289 10.895528 -10.008321 -2.6723406 -18.88745 8.787681 1.0815531 1.3405422 10.013274 22.13996 -15.344765 7.175545 -21.876158 -4.429333 6.9188824 2.7699077 -7.282535 9.954294 13.551001 20.378689 27.842714 6.646001 -14.6575985 1.317995 10.755385 -38.85712 20.868565 28.936583 -1.216211 17.27797 24.866148 -14.779747 -10.517707 9.389502 15.885601 -6.334604 9.844164 4.0314636 31.034567 0.0056903213 -13.417112 2.6767702 2.6755066 11.55532 26.35002 -33.144535 -7.021852 25.515305 -20.139318 1.266704 7.2408156 -1.208785 -20.490515 6.5670886 -11.131368 8.873996 9.97513 24.119465 33.07456 -2.9795575 -20.524971 9.512186 -13.2927265 -16.721565 19.687986 0.6673717 12.254721 20.483673 -10.311946 15.952954 10.577776 24.262377 -1.0849551 2.3921208 -5.6001387 -1.2151484 34.78504 11.945888 -23.641254 -28.620007 2.1142948 5.17192 -12.299744 -1.9860876 16.534113 10.227743 -7.340803 1.34518 11.370197 18.61167 8.893369 30.40547 -5.626192 -4.1812696 0.37287867 4.1622252 3.1141446 13.3179 9.826779 3.3439114 -13.297657 -2.5711288 7.4160824 5.609469 8.167081 -12.7520485 1.0138749 -2.124868 4.852484 2.2642174 -8.24109 -1.8574923 9.274781 -18.164307 -2.6199708 -0.27858394 -11.288055 -1.4167476 20.439465 -8.639533 -7.628149 14.242386 -9.85599 8.27592 -37.67846 1.7282388 -13.833473 -0.4019894 -10.876385 16.085814 3.2789485 6.603326 -10.144546 -11.17049 5.8882003 -1.493239 23.638983 -1.4829614 -12.786237 -1.5470707 -1.9799184 -5.1439924 8.6493025 -8.939172 11.060406 8.981749 1.0828283 -4.858587 -7.897407 17.89216 12.077478 2.9117115 1.2814293 6.3104753 2.7867773 -7.156024 14.450866 -14.734757 -14.718482 -9.537075 7.1611795 -12.263501 -3.0000424 -11.404516 16.104965 1.0061271 5.104072 -12.345147 17.786211 -7.945041 -10.73392 -6.7738123 3.3513224 3.0478396 6.057534 25.22534 -6.9779706 -9.456198 15.602126 -9.544537 -8.742427 -1.3556393 -8.422418 -1.1724524 20.194302 8.777385 4.4716153 -2.950909 13.358998 10.66376 18.341309 6.6697216 13.499102 -5.5012364 9.505895 -15.720163 4.7548285 5.2985573 8.884372 10.83407	N-[(15Z)-3-hydroxytetracos-15-enoyl]sphingosine-1-phosphocholine is an N-hydroxytetracosenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (15Z)-3-hydroxytetracos-15-enoyl. It has a role as a human urinary metabolite.
7565	-2.5050197 3.2925088 -0.9521666 -2.7753055 1.7608343 -5.632584 -4.580235 3.2140222 -4.390791 1.0198698 2.751376 -3.334398 1.0365869 5.060858 3.310999 -1.0076611 0.40056318 0.16814695 -6.870922 2.9237022 -4.75541 0.37473807 0.3835423 -5.7841134 0.50743484 -1.2069643 -2.1591024 5.1618824 -1.0887303 -2.1421227 -0.95044994 -0.18670613 2.6990666 0.8640081 -1.3884119 2.5740404 2.0042813 1.3538858 -0.3425001 -0.69906825 -2.6046326 1.7426101 0.87797034 -3.8546367 -1.6013064 -3.7167332 5.8076863 -2.4796138 -0.5443239 2.0973299 5.972957 0.64127576 2.7550766 2.3405068 -2.3151143 -1.6820161 -2.9028504 -4.3937564 -4.5639167 0.37007058 -1.5122964 1.5700905 -1.276147 -0.41371194 0.10841037 2.3775392 -1.3643434 -2.744015 -1.2008357 3.3485496 -0.033050805 2.6134863 -1.0443627 2.55302 -2.3528094 -0.902809 -2.442332 3.6824026 4.402682 3.7030473 2.7603266 -2.4600294 0.7971394 -1.6234717 -2.2064164 -2.3076942 1.7284778 -2.2672915 5.6291265 -0.5486763 -0.6015133 -6.8703527 -0.24876674 0.40360436 1.6078606 0.6683551 -0.40492207 -0.9041919 -4.4280663 0.31142062 -2.2217774 -1.5932403 -3.765897 -2.3429966 2.214693 1.8703684 0.7620121 -4.197452 1.4147218 1.4805341 -1.6600118 -4.516314 -3.6676142 -1.530976 4.4016633 -2.8584461 3.3666003 1.0503509 1.4328492 2.6783173 0.4351913 -1.3937845 -4.253455 -1.0862627 6.587451 -5.3246813 2.568004 4.0879197 0.31667334 0.12718716 4.036108 -0.5663499 -5.3179674 0.5959275 3.8557944 3.889107 -2.407282 -5.229662 -0.77134347 2.5183744 -2.0293427 0.58897346 0.21071617 3.1556726 8.469467 -4.3013973 -0.06430185 0.80603147 -4.511554 1.7665281 7.5445337 -5.1089983 -9.460899 1.0696673 -0.7276624 0.117080614 2.3415518 -1.1345122 0.04304113 -5.171986 0.588776 -1.4220703 -2.9325712 -1.3759025 3.8649313 -1.654312 6.896281 2.819531 -1.7315116 -3.2683923 0.20467073 -1.7198944 5.496275 -2.0842662 4.511701 -4.535943 2.4152524 -2.2059696 -5.6260366 0.34920737 5.8910847 0.73225075 -3.3884125 -1.4404798 3.2637827 0.41226447 -5.803657 1.5582759 -2.2984192 -0.1510021 5.7284455 -3.3959231 -0.5528447 -2.0719604 -5.487977 -2.301359 2.5304441 -0.19420063 -0.9841974 -0.47548306 0.89054686 -8.108535 2.7026367 1.3183377 1.2707696 0.13535751 -1.2723641 -1.2909062 4.4719634 2.3387928 -3.252453 6.2149644 1.2594861 2.4832287 4.8572884 1.2559258 -2.61517 2.8296924 0.085360296 -3.0037835 3.6203618 -8.005562 -5.3118114 -2.4605224 -5.495416 0.59649664 5.7481537 -2.1068096 1.7135823 -2.7431881 2.0312335 7.132476 2.2834363 -1.2457211 -2.5474186 -0.93008953 -2.3505955 0.3639162 1.0282393 0.04438989 0.764364 -4.1497383 -1.3889431 0.54934263 -0.8415867 -1.8875755 2.6996655 -0.46719757 -4.048288 3.0999103 -0.11578431 4.938099 4.9730186 -1.2460504 -4.2925153 0.5214144 2.3647637 -5.0826592 1.3569955 -4.0387278 -2.34706 -0.7564627 -3.951049 1.4947904 -5.950948 -1.5267675 -2.9501448 1.6665255 0.4487507 3.6420007 2.6987064 -2.8084142 1.0618455 7.4262366 9.289028 -3.8284283 2.9581506 4.240481 -0.013492435 -1.0696021 -5.661037 -8.230652 -6.397555 4.551696 1.9091119 -2.127952 4.2776685 -2.4319794 3.3959332 -0.7872968 0.98938066 2.119595 5.906163 -2.6126394 2.185767 -2.7739604 1.0714544 1.1108425 0.93360066 2.982157	4-bromophenyl phenyl ether is an aromatic ether that is diphenyl ether substituted at position 4 by a bromo group. It is an aromatic ether and an organobromine compound. It derives from a diphenyl ether.
16752772	-2.1959724 5.3831024 -4.0849514 -1.3761814 0.66062653 -3.160117 -7.6445026 1.544815 -2.7369714 2.750327 5.1943064 -5.519299 -0.07272671 7.587876 2.1438572 -0.9481789 2.1957376 0.19490568 -9.2680855 5.0391464 -7.0578046 -3.047589 -3.1493611 -3.8343735 -3.6207767 1.2601842 -2.18419 6.360542 2.0913963 -4.0409436 -0.2527233 -1.1852453 2.5242748 4.9204974 1.4136626 3.219363 3.509751 3.0135114 0.49317628 -1.8243893 -3.5342183 -1.5327183 1.7912176 -3.4563007 -2.3396735 -3.0271664 5.506679 -5.6586013 -1.0493101 1.4202932 5.4320273 0.50787276 4.675656 2.6892393 0.63858366 1.6024995 -0.48994887 -3.9242795 -3.6692462 -1.5798858 -0.4269721 -1.5931293 -0.48965782 3.0857325 -0.56019664 2.17469 2.4343941 0.70455223 0.2059464 2.528267 -1.5802139 1.472905 -1.7552689 0.11889343 -2.5984476 -0.53425103 -0.086584374 6.5902987 6.9465933 4.061788 1.1777692 -1.7127404 2.9880304 1.2281063 0.56726664 -2.9746647 4.175374 0.85595185 10.172951 -2.792588 -2.980053 -5.1725435 0.19795471 -2.367849 -2.6817503 2.793241 0.5700124 0.006352976 -3.324319 1.0515232 1.6938607 -4.295732 -4.6404085 -3.3820226 2.4655268 1.588411 1.241429 0.38005978 -0.8191696 4.209362 -4.517143 -1.6323682 -2.8822534 -2.9721584 3.296109 -1.6956251 -0.8292719 2.5864556 1.7806783 3.4563835 3.3785312 -2.710062 -6.5931115 -0.6113802 4.0557723 -6.138625 6.7346272 6.0381393 0.10640896 2.3590295 6.4822507 -0.6907559 -7.6591134 3.3247895 8.268125 4.0780873 1.079875 -3.2564232 3.5189989 1.5383792 -0.59783757 2.2112267 0.7198417 3.4322205 4.544429 -7.695984 -1.6550143 3.0607557 -5.5873227 -0.9311173 4.0905495 -4.501734 -7.076444 2.369196 -2.0663462 -1.6948413 5.9948764 1.4687004 -0.6436716 -3.6811128 0.22893658 0.37252507 -4.130172 -1.8577726 1.4752451 -5.075765 10.540138 2.0303936 -2.0978076 -0.2951273 -1.4488823 -1.8269275 7.4874444 -0.57738256 2.9650526 -5.195611 4.015973 -1.3608464 -4.279789 0.9494162 3.9996355 2.1872456 -4.8094387 -3.0984797 4.727698 1.616761 -6.282633 5.7474184 1.5973865 0.9552933 8.761088 1.4502941 -0.855136 -2.796491 -0.84045 -2.959211 2.7156768 -1.2581446 -0.35348934 0.88195175 2.2451856 -5.301395 1.0163414 1.9924861 1.3363116 1.8000041 -0.5842185 -1.8560104 3.904027 2.7229245 -1.1288502 6.6745253 5.931637 1.8625748 5.0340285 2.6871464 -3.0707958 3.4083908 -4.214973 0.12718788 3.5986116 -10.188016 -4.611286 -2.182999 -4.732332 -1.8340698 4.9559717 -4.1798053 2.2923288 -2.6607063 2.4511807 7.3122993 3.6634696 -2.8850708 2.3360372 3.4991727 -1.5863409 2.291584 0.60975707 0.4021259 -0.9189321 -5.0867352 -4.3078628 3.3741474 -1.0437998 -3.1200273 4.565512 1.3763511 -6.945915 -1.596957 3.1254854 3.5338538 6.18629 1.5826887 -5.2594695 -0.578503 3.438084 -2.7040849 1.176068 -4.3891215 -0.46828476 -0.9480573 -2.2394347 4.096549 -3.8441813 -1.5402216 -0.63243103 -0.43764 1.5516844 3.0772705 1.2968085 -0.44835365 0.6183319 4.211662 11.870002 -5.6118793 0.9027163 3.1994884 -0.62482196 -2.3250744 -7.506792 -3.8339589 -3.3393273 6.674912 4.2904086 -0.922262 0.31067866 -1.5771811 0.7538315 -0.55682397 2.194082 2.368186 4.4881735 -3.411828 3.3277469 -4.924813 3.033532 3.9770117 0.25599495 2.7294254	Flupyradifurone is a tertiary amino compound that is ammonia in which the nitrogens have been replaced by (6-chloropyridin-3-yl)methyl, 2,2-difluoroethyl, and 5-oxo-2,5-dihydrofuran-3-yl groups, respectively. A nicotinic acetylcholine receptor (AChR) agonist, it is used as an insecticide to control sucking pests in a variety of crops. It has a role as a nicotinic acetylcholine receptor agonist and an insecticide. It is a butenolide, a monochloropyridine, an organofluorine insecticide, an enamine and a tertiary amino compound.
71581078	10.173563 20.915497 8.145461 -13.860268 9.086988 -27.103067 -5.502512 21.831928 0.6146979 15.731731 20.670773 -20.8555 -0.7852832 2.5253046 3.2616215 -14.497707 2.695551 4.779707 -36.816025 9.920967 -25.688095 -21.787127 -17.793182 -28.712915 -17.612185 15.836505 4.756724 23.612186 -13.479797 -19.327267 -0.61795133 -7.5459576 2.092034 19.745018 22.918192 13.362214 -1.5770392 32.670002 -2.487347 13.136358 -16.32058 -9.619976 -3.6950138 -9.371014 -25.935316 0.95878667 5.243733 2.1851726 -4.8633113 12.941963 28.423485 2.3433614 18.575418 15.619919 22.635294 -12.602114 4.658933 -4.218863 -7.6762056 -13.584874 3.594269 -21.515493 9.046787 23.382935 3.5936508 -0.48296702 6.0095663 0.61146015 8.1993475 0.020618148 0.28420585 4.7824335 -22.537989 13.1540785 -3.7503643 2.1484709 -18.861721 11.449141 6.951951 6.74327 -14.768955 -13.631836 -1.2462156 13.449502 5.0162253 -2.623061 15.280813 11.5643835 25.567722 -13.630057 -1.5247188 6.8921285 11.763933 2.2500646 -7.148687 -1.0510089 16.584547 -2.772833 10.510017 11.275179 14.553794 13.078932 -14.809119 -1.9498854 -12.16919 1.7888004 2.8936586 -1.3196746 11.915235 30.122927 -22.010435 1.9289513 -19.253246 -3.1866345 16.742624 -0.4354452 -2.983333 3.236479 18.892355 21.62671 30.079603 0.48151737 -31.619406 -2.046298 14.601886 -36.11857 33.85551 24.698717 0.35262865 25.55896 23.510515 -7.8819585 -20.251287 22.175425 29.843958 -0.29322326 13.070481 2.547237 38.039738 13.7609 -6.9123197 -4.652186 3.934373 21.1131 36.068676 -35.594517 -9.292639 35.832886 -28.323935 4.1944737 18.11028 1.7957547 -26.942188 3.399302 -11.364352 8.837525 23.118027 29.160149 35.27232 -10.545716 -22.227907 4.869013 -25.37718 -17.9391 16.403383 -10.673375 30.626947 20.751503 -22.453886 6.2806344 10.67228 19.851675 9.644531 -6.242794 -0.7385845 -7.630449 35.610653 14.196418 -11.261469 -18.88668 3.7389274 0.7588426 -11.557717 -2.105639 18.35743 5.1147895 -5.7735853 -2.1541462 8.279532 8.774785 16.665651 24.37962 -1.0945644 -3.20142 -9.426693 5.3731046 2.9716449 3.8877206 2.2228627 -0.63710093 -17.557688 -12.286163 14.2433815 20.296469 4.082272 -4.808784 3.8203418 -1.8567232 12.6253805 13.809431 -2.1981392 1.3179077 5.841906 -5.9241185 -0.23972014 9.212227 -12.130646 4.695081 20.891996 -3.6115596 -5.600985 -1.3586792 -14.363312 11.276273 -33.450417 -7.8340554 -8.126196 -0.041344743 -6.0904202 5.2148595 -2.0014534 14.594672 -12.000083 -11.087669 2.0511317 2.4722571 28.934925 -4.262575 -5.6828427 -2.301508 7.1145487 -3.5846763 1.4031596 -9.209307 15.473704 2.0509236 6.506604 -8.411521 -7.2126226 5.991474 19.523424 6.335842 4.134757 1.3949755 -1.928919 5.3884974 10.375451 -25.96559 -11.404703 -9.46129 0.45997974 -14.395285 -2.5222 -7.810694 12.42148 -4.336076 5.3571367 -3.5447855 16.67902 -9.468578 -5.965325 2.610497 16.656921 2.828159 21.372198 14.857901 -5.3753448 -17.674692 6.962411 -0.9143306 -2.7831216 -8.387217 -11.790392 -3.1187556 20.750261 -4.4244757 2.077204 -8.135288 13.473286 0.025787339 25.14041 3.2813857 18.897888 -5.6018577 7.8346643 -23.427355 3.8022666 8.235916 10.346247 13.374547	3-oxotetracosanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxotetracosanoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-oxotetracosanoyl-CoA.
24883451	5.519369 7.2462945 -1.2068816 -2.8938801 -1.7188213 -5.2342 -1.666994 5.4541907 2.4703274 8.494677 9.643661 -5.8712163 -0.34026426 10.571898 4.5531735 -1.8596687 10.359067 -0.24128523 -12.5071535 4.9376407 -5.353601 -12.579024 -10.015258 -1.9036045 -9.343086 2.064452 -0.17040412 15.34468 -3.0104809 -7.615257 -0.029031523 2.7129161 -0.4624005 5.245476 12.822148 1.7716672 1.5438399 6.7015085 -5.064208 -2.9284976 -4.7305903 3.3047996 7.85156 -6.844762 -7.2161016 0.059846655 3.8107862 -1.7700621 -0.6305995 2.7165165 9.644835 -6.111768 7.0513325 3.0728924 6.0582004 3.4323514 -1.5462503 3.3582692 -4.6162696 -4.214674 7.303525 -7.0942817 1.5644722 14.870131 -3.9915414 -0.92742336 1.7709324 0.73674905 6.1687007 -1.5375866 -2.0981164 3.9027092 -13.164976 2.3990355 3.0475333 -1.3613988 -5.3530626 9.128639 3.346347 2.5288174 -4.4570627 -2.0662532 -1.28127 4.5926285 0.2279591 -3.0756178 6.4601583 -3.8368142 12.02848 -4.3107204 0.25881484 -0.1865903 2.812316 1.3572202 -2.3798788 4.6347785 5.9721427 0.18853962 0.9441659 -1.8743087 5.715687 -4.7468963 -8.220034 -2.0291758 0.052418236 3.195108 -3.4907637 -6.8978887 1.5416862 10.372437 -9.616545 2.1699204 -2.973628 -0.77150977 5.9554243 -3.996742 -1.78269 -2.482217 5.816269 9.209076 7.0008774 3.2042346 -6.1126146 1.897101 6.733396 -13.777481 12.019138 5.50189 -2.4154508 11.110827 4.282628 1.786763 -12.131411 5.957139 13.281554 2.1391532 6.1881375 2.6970372 14.108728 10.069848 -4.4374547 0.5898658 -1.8123224 5.7162952 6.550398 -14.544717 -5.2743177 9.949057 -10.5932665 2.5960736 -0.21269485 -0.9533574 -13.399089 2.9864616 2.639069 0.4915071 8.417548 11.357489 12.253338 -6.8250594 -6.773849 3.1336627 -9.813231 -4.465628 -4.537297 -2.0865319 10.688929 4.700789 -7.6849165 -2.2430286 5.8068957 9.731903 1.1432271 -0.005384177 -5.028832 -4.594235 5.812105 6.152446 -0.04696713 0.14767927 -3.5389645 2.0088122 -7.183535 -1.5520756 7.5225677 0.70850986 -3.4154043 1.3898208 0.2566158 -0.11077514 6.388486 10.116335 5.402349 -5.4767537 2.2027886 1.7218943 7.150142 -2.76372 -1.9699386 3.00665 -1.5527425 -1.7873292 8.892153 10.209161 2.769768 4.1748357 2.9576232 -0.7767374 3.9190505 7.5848236 0.24182066 0.894142 -4.1542683 -6.0297346 1.9181415 0.105304025 0.30446005 1.2574638 6.5475473 1.584974 1.2945721 -1.8155339 -4.7759056 2.516296 -3.038073 -6.357051 -4.035036 2.7486115 1.3041785 3.2396085 -1.3767524 2.9073153 0.5756505 -4.761769 0.6622115 0.77706075 6.0033817 -3.5663817 -3.4937558 -9.633751 -2.20723 2.648024 -3.0889797 -1.8261504 -0.30347782 -0.60415035 -1.7011389 2.388963 -1.6182269 -2.9874792 2.22744 1.7770578 0.31475437 0.7215618 0.73854715 5.613762 3.627348 -7.822433 -0.18033718 -0.41539767 -6.766634 -2.0116456 -5.0714493 -1.6227665 0.4837716 -2.5309834 4.2668357 -1.6418021 4.0432606 -4.2177243 -0.477065 0.94623643 1.9435819 1.4570801 7.076381 2.7401311 -3.9206548 -3.7559292 -0.5770198 -1.9496264 -6.303203 -1.8055985 -5.5702767 -0.29669362 2.0091999 -7.3493276 -5.100418 -1.608397 8.488802 3.3822966 5.6730857 -2.272203 9.812726 2.0599768 -2.7015083 -10.346876 -1.7185644 1.8447766 3.9174497 7.0098557	Tuberculosinyl diphosphate is a diterpenyl phosphate that is the O-diphospho derivative of tuberculosinol. It derives from a tuberculosinol. It is a conjugate acid of a tuberculosinyl diphosphate(3-).
71627158	9.772322 28.831913 5.6757255 -11.852758 5.2006087 -29.01126 -9.929034 14.965868 -6.932238 21.475365 30.230568 -20.07017 4.5685654 11.002827 8.489664 -11.155561 13.5051365 7.4343767 -44.95259 16.53979 -18.520365 -17.058643 -17.01124 -25.25218 -22.017214 13.58096 5.9208302 29.94665 -12.009256 -19.103397 0.57211816 -6.33381 -1.3531834 19.228836 34.869453 15.878851 3.6026974 29.142406 0.22089581 8.937203 -8.8343 -11.390953 -8.005859 -9.2042885 -28.095203 3.1429632 6.8814063 2.3402972 -5.902372 14.689487 29.647072 6.918389 20.665728 17.684946 20.866138 -12.318257 -0.12959874 0.806527 -7.291374 -17.96177 4.788672 -23.141897 9.296025 30.646059 -0.56617355 0.03125877 7.426594 1.672668 10.645974 -9.2703905 5.587913 3.687423 -23.93634 11.136843 -0.9742024 7.789048 -20.20285 19.530632 10.71983 8.636929 -12.191625 -7.1466436 3.1406727 22.343843 4.606253 -2.7864306 10.173136 4.7953 28.122505 -21.301237 -1.3346543 2.019894 18.143503 -0.72046554 -8.964782 -2.5224495 12.754664 -1.0293994 8.280319 8.951295 15.033993 10.55838 -17.673878 -2.1802006 -10.667295 5.2720747 1.4398525 1.8588365 13.673419 30.181082 -22.715458 -1.7066928 -24.670908 -9.01969 12.06214 0.37220526 -13.205476 11.446015 20.829353 23.783972 33.90266 -0.6352971 -19.859768 1.2399772 23.331942 -43.86266 38.5095 30.382368 -10.197065 33.57479 24.233957 -9.546193 -21.917793 21.54978 35.894897 -5.418817 13.044477 0.1666416 38.392338 21.21427 -4.6915803 -5.2124457 9.369197 21.051462 36.590145 -39.438778 -11.660316 37.832195 -33.07062 2.0788019 15.142138 -2.604855 -34.528957 6.875044 -11.580957 8.130305 18.226648 30.476505 40.08355 -15.73381 -25.201889 8.267767 -23.619377 -14.802119 20.656067 -7.8842354 30.728798 24.327808 -18.249382 4.4004564 6.3733716 19.162182 11.211854 -1.9896352 1.8527759 -3.025076 37.35303 11.093789 -10.700212 -8.762764 1.2841265 1.4175402 -10.718984 -2.5139563 24.442926 4.168982 -6.091684 -7.089303 8.183497 6.6138744 16.731546 23.072664 4.385923 -6.9126844 -0.9823191 15.142853 9.654441 1.5800232 5.087096 1.9260447 -7.2048364 -7.8027573 14.756962 14.074567 8.096794 -3.8712497 3.0491893 -10.626475 14.633447 8.47371 -0.7100801 8.305208 10.490818 -8.355419 5.817756 7.378473 -3.1900327 -0.3308437 19.103437 -7.255076 -8.768546 3.2115989 -15.225633 11.589735 -35.509937 -3.1774795 -16.348251 -1.7783965 -4.2135053 5.0281067 6.1317787 13.871814 -7.8805704 -11.688809 2.3346062 2.650823 29.772247 -7.049873 -13.396795 -12.322557 2.2639682 -2.1550045 1.0157719 -7.894879 10.497 4.7882586 -1.3926616 -8.577254 -8.383035 15.134647 24.457537 9.871233 3.6713874 3.0121992 3.5232286 1.0632945 15.6324005 -23.261412 -17.543144 -10.158969 2.3518538 -14.332561 -9.781412 -7.702938 9.060441 -2.1496108 17.245062 -3.108812 19.17297 -9.0434675 -7.339624 3.2122078 11.458591 -0.03967247 17.413305 22.370262 -4.631063 -10.276979 10.907954 -4.268055 -6.7170873 1.7764274 -12.610147 3.772918 20.565624 1.0680523 1.791645 -12.493925 16.921953 4.5746055 18.023129 -2.4054575 20.076675 -6.119498 8.511399 -17.15262 1.4536656 9.374213 6.7537837 8.550095	(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-).
119058154	1.2116592 6.44029 -1.8531199 0.35457417 -1.6232377 -6.5903463 -6.51463 0.20757529 -2.3141994 4.260766 0.90501595 -1.8843573 1.4664378 2.5898929 2.6253939 -0.6309935 0.49182093 2.7452476 -2.254408 3.5464072 -4.2413597 -2.4113963 -2.257515 -4.036868 -1.4109374 1.765439 -0.30036002 2.3391213 -1.0647316 -2.9992013 -2.1192913 -1.9825906 2.5687342 4.3919644 1.9926496 2.1062815 1.177238 1.4209192 -0.7827883 1.5263793 -2.2241366 1.7987229 4.1071486 -1.3995596 -0.27635258 -1.7659397 3.1250725 -1.3363838 -2.6482112 0.34923983 6.0156455 -2.4429698 4.080797 1.3064135 0.36996603 0.21242364 -0.41293073 -2.8374197 -3.8717344 0.5536765 2.4315238 -0.83741605 -2.6596837 2.2992175 -1.7205199 -0.40888816 -1.0395821 4.1006703 -1.8714671 -0.86309695 0.11490831 4.803154 -4.024189 -3.6004531 0.24280769 -3.5784445 -2.6124353 3.3191228 4.0052567 4.5741777 3.2181864 -4.064626 2.3082473 2.6164522 -0.31257206 -2.5314236 2.4247594 -0.9007138 2.6702645 -1.430537 0.07728051 -2.346017 0.09572526 1.5917487 -2.3781211 3.4796543 -0.7114882 -0.83800715 -5.230824 -3.1478496 -0.3733544 -5.091421 -5.2822065 -1.5642452 5.718637 -0.83552665 1.3775904 -4.09213 -1.09325 2.0195441 0.078194395 -3.4173708 -3.0509396 -1.6466775 6.543909 -2.5887208 3.4806542 -0.7470312 2.5892448 2.7212503 2.8322031 -2.8256943 -5.3598967 -2.0146708 6.7267327 -5.8676515 6.9422917 1.8478386 0.788048 3.0223436 3.9687366 0.775922 -5.457686 0.95417225 7.3762255 3.1918051 1.5081798 -1.6050669 2.2626097 4.500841 0.21786627 -1.2854605 0.6709614 3.423059 6.440009 -2.319921 -0.8207026 2.862846 -2.488413 2.6594396 4.527216 -2.5376973 -9.772436 -1.3725806 -0.8170943 -1.5074797 5.9489923 0.43413794 1.038518 -4.9730725 -2.1114576 0.3374207 -4.305581 -0.93855065 2.3248982 -3.6128075 7.2306385 3.129087 -4.4026 -2.661038 -2.3808022 -1.280113 4.695594 -1.011703 3.349822 -2.1131632 0.9968019 2.421022 0.0071102977 3.378298 3.5199862 0.21663935 -4.172574 -3.8014946 3.4738693 -4.6095033 -6.1676154 3.3563 0.48636174 -0.11390944 7.3258457 1.7842458 -0.7353644 -0.7251334 -5.1131744 0.280425 4.6209016 -0.66616607 -0.24315861 0.13050926 1.27798 -7.0198855 2.5222766 5.0786166 0.63728243 1.9425365 3.0275269 -3.22857 3.8901172 4.014782 0.7939932 6.1442857 2.9642859 0.90209734 5.201128 0.3163835 -2.1001797 -0.48270044 -0.8517563 -4.002818 4.414258 -9.167356 -2.7812085 -1.7696058 -6.218976 -3.6526527 2.9226735 -3.0065842 0.28550977 -2.7544425 1.3394076 6.2388377 2.666169 -2.6814122 1.5265701 0.4356212 1.055789 -0.25395706 1.3245063 -1.3812268 1.0200068 -4.5093656 -4.383635 1.0471345 -2.4168477 -4.910707 1.2729216 1.149787 -3.2194438 -1.0035615 4.681448 4.529109 -0.20370138 1.3123016 0.44385105 2.6332235 4.617465 -4.847094 -0.11011887 -3.863493 -2.4343925 -2.4190192 -5.5979056 0.8951868 -6.6543927 -1.6875196 -0.35319233 -0.06858738 1.8918381 3.445436 0.67130625 1.8395557 0.904289 4.852205 5.12527 -4.140848 4.1245794 2.4342926 -2.2535381 -1.8274066 -3.4733112 -3.6019192 -2.1044328 3.2925968 3.5231023 -3.9176345 -0.34661958 0.71333975 2.2197893 -1.2940736 1.836624 -0.38383213 5.865682 -1.623651 0.58024573 -4.521823 2.9429193 -1.8609056 0.8176937 2.361869	(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylate is a monocarboxylic acid anion that is the conjugate base of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is a conjugate base of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid.
9543755	4.932201 9.850735 4.845594 -13.961262 1.6411467 -9.627529 -7.267814 9.235468 -11.352247 7.7980585 13.568319 -13.930655 3.9952133 -5.6842003 -2.8157127 -7.470799 0.512535 12.065691 -18.208149 -0.8016329 -7.7582374 -4.4737935 1.940963 -22.908781 -5.14764 12.629658 1.0473893 17.225458 -11.080927 -10.509929 2.250374 -10.472035 -4.0181837 9.779734 15.741292 11.193624 -8.520725 25.190454 -2.7634075 13.02663 -3.2455215 -17.131706 -2.1027627 -5.839686 -18.589394 0.35456032 -4.5918074 7.384583 -2.7953806 12.634111 14.392513 8.269859 11.638014 10.363128 8.318427 -13.81277 2.1729774 -2.00662 0.37365448 -6.1531706 -3.3932426 -20.15967 0.9846863 24.073353 10.271936 1.9530327 0.1814272 -2.5041814 8.789833 -6.0537257 0.47908425 -2.9271889 -9.014642 10.3901005 -4.468941 1.7367928 -3.6007175 13.199414 4.092109 3.610242 -12.457637 -2.2176576 1.2783904 14.653935 4.843962 -0.15038575 5.6239085 6.1100955 23.497019 -13.395662 5.630188 10.900394 11.955969 -2.6519177 0.37633628 -2.5145998 3.4997237 -0.17674875 10.088553 12.575232 10.209795 7.45235 -9.887115 -1.7812977 -17.885843 9.919752 2.9752567 1.9390396 7.076428 17.032066 -8.271176 8.959816 -16.770002 -4.548744 1.4229308 0.5493367 -6.461007 8.962057 12.076031 17.184227 23.072084 5.759983 -8.675872 -1.3783813 9.742545 -30.348028 14.803702 22.341503 1.1814187 14.586017 21.44008 -13.551721 -7.904795 8.667846 14.934202 -5.0090766 7.8744173 5.633333 25.27965 2.0670943 -12.830873 1.8844402 1.2293584 8.597752 20.857664 -29.77452 -9.241448 20.874071 -16.201181 2.2599046 4.8083863 -0.09376694 -14.336742 5.106153 -9.276493 6.8132505 10.031487 19.99412 29.531322 -3.0618649 -20.82162 5.1789618 -9.656075 -13.825361 15.099962 2.1466944 11.194377 18.557217 -9.740382 14.74255 8.131321 16.186869 -3.1258032 3.3882458 -4.620247 -0.3225727 26.07348 9.523182 -22.641796 -22.133303 2.1526787 2.9100964 -9.278989 2.9490428 13.616997 8.123818 -4.387507 1.3251667 10.064174 16.2759 3.9620228 24.941402 -3.6639621 -1.2229217 0.2242497 3.35354 5.137539 13.162718 10.172994 4.2993116 -11.48589 -0.80552906 6.608478 6.2304893 4.608727 -13.77321 1.7459104 -0.85177684 0.8532629 1.5492802 -9.334442 -0.49104357 11.138009 -18.33986 1.3712571 -2.7025352 -10.455281 -5.946436 17.738945 -6.970497 -6.977116 13.926515 -11.362169 10.1696415 -34.90624 6.128652 -11.038952 0.83603317 -12.367397 13.051612 3.7882264 4.3415246 -9.394629 -10.829077 2.8915126 2.0333555 23.06377 -0.5455899 -10.928433 -0.8657135 -2.613448 -5.089936 6.373917 -4.986467 5.0478907 7.043033 3.300457 -3.5739634 -7.7243166 17.255245 12.878674 -1.5494351 -3.1733418 2.0957234 5.0128875 -7.266882 13.395783 -13.624416 -13.509156 -8.250425 4.403079 -11.41203 -1.3394474 -8.483193 10.862118 0.063805334 2.5017123 -11.332784 15.063941 -6.6420445 -10.307242 -6.999876 2.4684985 5.252654 1.3664721 24.041925 -7.511643 -7.633837 14.7657585 -8.26693 -10.976972 0.9618519 -6.634455 -3.4530466 16.504583 10.241889 3.7447004 -5.588807 12.756209 11.606949 15.26836 4.7345843 12.367354 -1.0116311 8.527122 -12.625066 10.006249 -0.93931425 6.7209425 9.46187	1-[(9Z,12Z)-octadecadienoyl]-2-icosanoyl-sn-glycerol is a diacylglycerol 38:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and icosanoyl respectively. It is a diacylglycerol 38:2 and a 1,2-diacyl-sn-glycerol. It derives from an icosanoic acid and a linoleic acid.
151729	0.50572705 0.60444164 0.8883476 -1.5833253 -0.49335998 -3.0400095 0.37867713 1.7594517 -1.0840955 1.6636436 0.99276215 -1.6259707 0.113962464 -1.3127542 -1.2178963 -2.1274436 -0.14139792 0.23254278 -1.7981303 1.3821687 -2.9970155 -1.8219321 -2.462479 -3.5111 -0.60610986 2.5349271 1.0905012 1.8418522 -0.84189653 -2.1698349 -1.7023212 -2.2512991 0.45745203 2.4703934 1.5574888 0.7173414 -0.622213 3.6982448 -0.42873165 3.5521653 -1.2328722 -1.7835808 -0.22880042 0.22254701 -2.6965563 0.7196763 -0.6455493 0.9540547 -1.3749169 1.0288571 1.637766 0.5285227 1.2795134 2.3810227 1.6389359 -0.4360022 0.7339752 -0.5441009 -0.41341355 -0.4739868 0.3841961 -1.2982384 1.0841295 1.676029 -0.42720348 0.46572396 0.35420394 -0.2541498 1.2619404 -0.7650807 0.8581523 1.527197 -2.664692 -0.6188657 -1.658847 -0.96881735 -1.1069616 -0.42264572 -0.40314892 0.38254535 -0.98008114 -2.144606 -1.2770618 1.1181313 0.99758965 -0.3995727 -0.014832377 2.5430338 0.044348717 0.3940944 -0.56628937 2.3342805 -0.5132781 0.9081685 -1.0816739 0.05989912 0.4940454 -0.6854429 0.48862848 0.7782145 1.6509316 0.94231236 -0.9983988 -0.7402417 -2.3183627 -0.083183005 0.6129463 -0.1986439 0.8534183 2.1249137 -0.2009841 0.46223885 -2.4594123 0.12923223 0.27273643 -0.4462027 1.5681591 -0.12464133 0.71592087 1.7952186 2.9153621 -0.39305282 -1.7667956 -0.39387685 -0.4550686 -2.5122542 1.9823788 1.8434458 0.7643995 1.0652622 2.5746481 -1.5898778 -1.6274745 1.2678676 1.721845 -0.019600116 0.723818 -0.25432658 4.8308663 0.12238264 -1.5954287 0.33756232 1.134574 2.6114213 3.0444665 -3.2063394 -0.9580228 2.6471682 -1.6416336 1.2845346 0.1317836 0.67340535 -2.3882341 -0.07862969 -0.67432666 0.30999076 2.816483 1.7631336 3.0773752 -0.13783804 -3.2657425 0.31598246 -1.1632351 -1.957194 1.3606272 -2.093302 1.5212896 1.6527394 -1.4051836 1.3791684 0.5709503 0.96958077 0.30719092 0.10287746 -0.26339102 -0.6449956 3.5878139 2.000175 -1.2875298 -2.9946752 2.045979 -0.60428953 -0.63656133 1.0061585 2.2437253 0.15027797 -1.0509495 0.44218218 0.9088261 1.9665315 2.9852273 3.3308988 -0.7192224 -0.0883583 -2.668577 0.9515867 1.3213756 1.9162236 0.8687279 -0.51749134 -2.8419058 -0.47019586 2.2639134 2.7587035 -0.61297154 -1.8360656 0.5900998 0.8997395 0.19994244 1.2125708 -0.7563539 -0.061728537 0.10175887 -1.3313498 2.0918624 -0.37618923 -2.625877 -1.3559166 1.7913963 -0.05011134 0.03617184 1.6307739 -1.7297666 2.0073407 -4.376728 -0.8265711 -1.272994 1.2050734 -2.0232716 0.87184775 -0.6390545 0.1257188 -2.5425508 -1.0828464 1.1289794 0.25129184 2.954864 -0.6158364 -0.79805505 0.49978402 1.8557782 -0.37761915 -0.5179134 -0.97483647 1.2529564 -0.820102 0.080174506 0.035181046 -1.3699812 0.9340837 2.8191488 1.0802692 -0.35687396 1.6742525 -0.35237974 0.29128763 1.889021 -3.0376925 -0.42757475 -1.0459402 0.4474591 -2.3045433 0.5751582 -1.0904756 0.8959999 0.6883865 1.2920656 -0.24077323 2.221834 -1.5680451 -1.8519895 0.7829261 3.6423166 1.6770986 1.0016075 1.3889197 0.36046094 -0.9123379 -1.4179568 -0.9014624 -1.0045362 -0.116484195 -1.5154352 -2.0179882 2.55942 -0.6464495 0.5243359 -0.5068936 1.5083802 -0.08531842 4.5467234 -0.3844579 1.8293155 -0.9534178 -0.7405768 -2.9236264 -0.38880754 0.3004499 3.4100902 1.7427795	4-sulfanylbutanoate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-sulfanylbutanoic acid. The major species at pH7.3. It is a conjugate base of a 4-sulfanylbutanoic acid.
5459771	1.4742265 2.8051994 2.1587043 -3.5185027 -3.8217657 -7.346573 -0.66785216 1.873397 -1.4531997 1.8036865 3.2496665 -3.6320226 -0.26613683 -2.042566 -2.6145499 -2.404085 -2.2182055 -0.41461164 -3.9264433 2.0467348 -6.446925 -5.7384815 -2.899756 -4.6964593 -2.0085266 2.2549918 2.6784847 2.5812762 -1.0974028 -4.605193 -2.5889196 -5.899898 -0.5700617 2.7050834 2.5800545 1.990097 -0.84112483 3.6580765 -0.49628374 7.992234 -3.7111716 -1.401354 0.6054914 0.4189521 -2.683656 2.0170882 0.2757194 0.3740928 -3.2903285 1.771769 6.013529 1.3240923 1.6787201 3.1965218 3.5678353 0.46473756 2.6284943 -0.23923075 -1.5460765 0.072170295 0.6163694 -1.9678167 0.7591141 1.328259 -1.4954273 1.7508103 3.5669646 0.19719899 1.4905206 -1.0938451 2.5989172 3.726715 -3.8677168 -1.844137 -4.2953477 -1.6960496 -2.9642327 -1.3978013 -0.9315398 2.6184683 -3.1618314 -4.9910913 -1.9216169 1.0002527 1.7878048 -3.1398394 -0.8999807 5.153678 0.21093899 2.0204263 -0.9485899 0.5757531 -1.8964444 2.0661724 -2.844459 3.0267713 1.1135638 -0.9942235 -2.8358176 -0.5711295 2.9568381 -0.8315058 -2.956025 -3.642834 -2.7002168 -2.1242576 -2.2491045 -0.83602536 -0.4366799 1.8698806 -1.522243 -2.739541 -2.6516016 0.92581975 3.2230153 -0.36078012 1.9886281 0.23057249 2.8810632 1.4056615 3.7634888 -1.7595168 -3.2108898 -2.3373818 -0.121689856 -2.3732154 4.2403803 6.2502 -0.11551169 -0.44753116 4.0367255 0.015267849 -3.9109302 1.6724651 3.228127 0.84997636 0.8012381 -1.2691753 7.408871 -1.2957067 -0.80171114 -0.78635263 -0.12507626 4.758135 5.6067567 -4.6196165 0.8207131 2.138476 1.6494644 0.5098845 -0.3692282 0.80004096 -4.6192102 -1.9910299 1.684812 0.6530279 5.105449 1.3533773 2.2829063 0.415082 -5.5726132 2.187665 0.0459774 -4.478184 0.52577007 -5.8535953 4.412997 1.4263561 -3.3381884 2.219939 -0.8434884 3.153331 1.2665467 0.8831152 0.09407561 -0.85813683 4.800607 4.375552 -0.62505925 -6.319507 4.1226125 -0.2983322 -4.0289435 1.7250813 0.7605088 -1.2607638 -3.2624636 1.7181301 2.4922242 3.5539134 5.117379 6.049263 1.2785846 -0.44310138 -3.8178942 1.2808037 2.688228 1.9538321 -0.48095876 -2.718296 -4.6586056 0.09700599 1.9779648 3.7952056 -0.07392422 -1.2442601 2.6174507 1.5375896 3.2066057 2.796807 0.24247725 -1.665329 -0.4254093 0.77890176 2.746179 -0.05193887 -4.82613 -2.605257 1.8418025 0.84607613 0.05393204 1.6251138 -2.540621 2.528541 -6.173179 -1.156001 -0.07619252 1.4173071 -4.0167346 1.5702609 0.43209708 3.187109 -3.007519 -1.093673 2.9782972 -1.2014776 3.3738618 -2.0726461 -0.71427965 0.022898719 2.6673396 0.35539165 -1.047975 -1.3316449 3.587442 -2.4815183 -0.63722384 2.3483958 -2.4397542 -0.119303435 4.8096223 2.552072 -2.0071352 3.0046337 -1.778596 0.14613333 3.5129359 -2.7373595 1.1470813 -0.3051273 2.6399117 -3.3294268 1.5642443 -1.0935804 -0.7087936 2.420325 0.64807606 -0.08005765 4.1782494 -2.9753249 -0.54715264 1.1031079 3.6061366 5.0926194 4.7571583 0.8960929 2.355182 -2.4390776 -3.3382168 -1.7066393 -2.165179 -0.66456234 -2.118731 -0.96520865 4.4349384 -0.5113075 0.9027 -0.4908969 1.6331458 -0.51953995 8.232537 0.9301278 3.4024494 -4.4064484 -1.605015 -4.503363 -2.3262353 0.048667282 5.4584246 1.5835931	D-threo-isocitrate(3-) is the D-threo-form of isocitrate(3-). It has a role as a fundamental metabolite. It is a conjugate base of a D-threo-isocitric acid. It is an enantiomer of a L-threo-isocitrate(3-).
91857678	-4.726906 10.373863 5.937985 -3.576535 -2.2978604 -22.33108 -0.19572844 -1.2276629 9.193861 2.4330285 1.4214828 -7.973602 -10.999 9.673697 3.038844 -0.23840573 4.099047 -8.351617 -28.056927 12.381903 -8.966502 -15.754697 -9.438829 -6.187547 -9.835572 3.613846 2.088698 6.98296 2.0462806 -7.761074 4.0278554 -4.622019 0.1117098 9.405022 19.586485 2.215468 -6.1900053 11.076392 -0.6988833 0.789251 -11.097311 0.45605284 -4.059431 -1.1161717 -4.3914623 -0.72672296 -0.99515456 8.073492 -0.69256276 22.670168 9.040207 -1.3198403 9.530351 -0.678439 14.488786 0.36103177 -0.60703903 10.233648 -3.9316835 -3.310243 1.2245517 -10.073981 4.698438 8.331524 -6.3191404 0.37127548 6.267913 4.2482514 -2.0095067 -7.5559216 0.21966133 7.5858464 -9.176177 4.3184557 -2.1836553 -4.8328714 -15.263745 12.443292 -1.6041912 4.560923 -11.137366 -6.6949716 -3.7330568 4.3987427 6.1752567 -4.6146483 10.103946 4.3394585 12.022255 -3.1454113 -1.6866786 -4.225294 -1.1025198 2.4632392 0.35595387 -0.4343804 5.0025015 5.711236 -0.88958097 -2.519001 10.861696 -0.64879376 -12.581169 -3.49473 8.01774 1.6158111 -3.2593138 6.2594485 0.64811563 2.907926 -7.772226 1.462038 1.788373 -3.0828516 14.530612 -9.897714 -6.101497 6.6119213 9.960091 8.163863 9.748221 5.177064 -13.568132 -2.5151615 4.2175484 -18.607622 16.759632 11.583926 -14.183151 6.831723 1.5496117 5.1646953 -11.732271 14.63566 22.254148 2.3680308 2.8955991 -2.9623113 19.028814 10.898412 -10.196081 -0.23783246 4.2091002 5.2884398 23.6523 -9.481659 -7.3785267 15.961471 -12.935334 2.2381537 9.072826 3.7829154 -13.4602585 5.6903887 0.6527823 6.201384 17.345116 10.122517 20.095583 -6.4439716 -17.222744 1.6816223 -6.73842 -3.8544228 5.424856 -1.3306072 29.077965 6.347436 -7.5531607 3.4131904 6.8878174 13.720131 7.021284 -3.265942 -4.8911476 1.4573233 15.257555 14.126915 -5.390271 -6.214778 -10.792215 0.014156878 -11.5900755 2.8900137 2.8994677 -3.426772 4.2820325 -6.44155 5.51308 1.2948853 8.213688 7.716775 1.7904702 3.5274255 2.0739248 6.826479 3.180705 2.9662504 2.357969 0.5352793 2.0270107 2.0645843 7.4962854 12.596675 7.6643643 -1.409855 -4.3995423 0.6099038 0.92489123 6.693079 5.290249 -3.8163228 -8.157865 -2.8308668 -6.7194247 8.951434 -3.215604 2.3509643 7.338341 -7.3925877 -2.9041176 -1.8049995 0.8722665 10.372421 -6.7958574 -8.526963 -10.380418 3.9688332 1.7791759 6.4557695 2.3737552 2.659046 1.1057061 3.0073605 -0.64276445 -2.9145565 11.152012 1.2978184 -15.462618 -6.026009 -4.1919384 -3.426 -1.1532308 -3.7036185 12.913753 4.0509343 -2.4842975 -7.2841716 -3.8019962 -1.1686977 5.757657 4.2908554 -4.99915 7.5374055 7.9675694 4.9530406 1.4546002 -13.696106 -6.2283 6.7652483 -6.33298 -5.3572693 3.5150232 -0.24502248 2.8279762 -1.9981303 8.232564 2.7653031 10.326695 -3.872277 1.2239043 -0.7379035 -3.6037328 -0.90272754 17.652964 17.851883 -1.6999995 -8.604665 5.8475075 5.0800114 -0.39390022 -2.156801 1.8536152 1.3601373 12.892907 -6.776381 -7.42636 -3.252267 13.461416 4.6340666 4.6238275 -6.0947504 19.073023 -7.5715656 2.141247 -16.821386 -4.525009 -3.9327168 8.248278 4.5263786	Alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-Glc-ol is a glycosyl alditol that is D-glucitol in which the hydroxy groups at positions 3 and 4 have been converted to the corresponding 6-deoxy-alpha-L-galactopyranoside (also known as alpha-L-fucoside) and beta-D-galactopyranoside, respectively. It is a galactoside and a glycosyl alditol. It derives from a D-glucitol.
5460946	0.31515557 2.8306518 -1.1628097 -2.4960635 -1.7123779 -2.4693696 -1.2040673 1.8590784 -1.3692181 1.5698377 3.1170502 -3.8785963 1.185012 1.0698097 0.2265207 -2.6396596 -1.7525388 -0.7157853 -4.7253385 2.5555704 -4.816439 -2.5607977 -3.4294896 -2.6510942 -2.1476796 2.16118 -0.7953362 0.9661892 -0.44948763 -3.9100065 -0.86585116 -1.2875457 1.7620791 1.5480076 2.0511904 0.06122558 0.48557565 1.4466698 2.255627 2.2978277 -2.0759578 -1.4506512 -0.2926721 -1.0803796 -2.8156571 -0.27083838 1.4910171 -1.3139695 -2.671518 1.0134373 3.5374222 -0.19032675 0.7648196 2.462429 2.565291 0.7319807 0.99678826 -2.1130192 -2.0388222 -0.7559473 -0.80612636 -1.0781761 1.2308046 1.8553364 -2.4989123 2.1482584 1.0892175 0.70293933 -0.42068082 0.9617429 0.15176451 2.666981 -3.2726696 -1.7270133 -2.740654 0.9743693 -1.5887998 0.6972436 0.27376416 3.2660525 -1.5401841 -1.8452171 0.8283727 1.6339917 0.8198077 -0.15683366 0.88371056 1.2999337 1.2088641 -0.7731895 -1.724143 -1.7587396 -0.4683241 -0.51535773 -1.2663622 1.1677321 1.2935212 -0.8602684 -2.6110764 0.17545879 1.7875023 -0.85571223 -1.699838 -1.800149 0.59515804 -1.6924961 2.0879965 -0.8278626 -0.65313447 1.6950737 -0.59236175 -1.0808549 -2.6014607 -0.31755564 1.4655436 0.2276097 2.6933084 -0.047706172 2.8581886 2.1875103 1.3279402 -1.9439472 -3.6977723 0.40425792 1.0445321 -2.1724331 3.516001 3.3145685 1.0410522 -0.32186198 4.713845 -0.94628286 -3.0698133 1.5651256 3.6794674 0.8389334 0.36847407 -1.391976 4.4592485 0.114162385 0.07079306 0.91032755 0.87000453 3.3835928 4.265781 -3.7884796 -1.1853422 2.3781905 -2.4456286 0.90728486 2.1748652 -0.5669433 -4.552433 -0.0063591376 -1.3047101 0.31375235 3.2168434 2.4714007 0.6940408 -2.0512886 -1.1875328 0.5768657 -1.5781605 -1.8851418 1.345483 -5.0357895 4.96673 1.5077784 -0.23924944 1.3164316 -1.3392854 -0.26632634 1.4717703 -0.38777328 1.2829553 -1.8899726 3.635124 0.4109186 -1.0650254 -3.1020055 3.6913369 -0.67823327 -1.7446834 -1.1783577 2.6820312 0.43935162 -3.405508 1.8932788 0.9265546 0.9924397 5.3287425 3.1186345 0.1422438 -2.5638468 -1.758795 0.4480265 -0.100842044 0.22197795 1.068177 -1.9130505 -1.1125393 -2.4659996 1.595425 1.5049093 0.06286458 -0.13612348 0.9656626 -1.084187 2.2193484 2.22935 0.19752136 2.686559 1.8766303 2.162757 3.0676904 2.24596 -2.6741946 2.343829 1.0485611 1.3268844 1.4153446 -3.664292 -2.0146184 0.59776723 -5.540925 0.0116776675 0.8014573 -2.5811071 -0.98789245 0.14440346 0.26275516 4.792382 -0.47686815 -2.883819 1.7079194 0.5002365 1.2902768 0.24312383 1.738474 0.44507176 2.0561225 -2.5806909 -2.052658 0.26877236 -0.12650822 -2.292167 0.8705941 -0.18316513 -2.1826634 -0.5923991 2.3124828 2.2054126 1.8033755 1.9239378 -1.6218855 1.6195376 2.6208947 -3.533136 0.59151554 -2.230048 -0.6027311 -1.8246818 -1.2038313 1.6691674 -0.37793428 0.34408447 0.7516798 0.6366092 2.2230628 -0.23324783 -2.3169694 1.6424417 2.6280935 3.0358415 4.569092 -3.1256318 2.3534627 1.2800133 -1.5213919 -2.1282399 -1.5230836 -2.1677747 -2.2699664 1.6462181 3.9926002 -2.1775095 0.20730105 0.40737188 1.103941 -1.7513541 4.31354 0.19037063 1.7662358 -2.5239773 0.4818455 -2.0138137 0.703634 1.7213063 0.98166317 0.8422551	L-histidinate(2-) is the L-enantiomer of histidinate(2-). It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-histidinate(1-). It is an enantiomer of a D-histidinate(2-).
71627240	-2.9532309 12.824915 7.7056727 -0.07781428 1.3148806 -32.956497 3.1977713 -1.0378187 20.395613 6.408074 -2.0606477 -9.226907 -16.608387 13.703594 8.677608 -4.6121078 8.789903 -13.166729 -39.85211 18.60047 -8.945193 -22.583794 -17.574251 -7.936827 -15.516135 4.284551 2.85746 9.212512 2.8561316 -8.101252 3.4381232 -2.0514936 5.281658 13.901289 28.704376 -1.3350058 -8.477732 15.830916 3.4060657 -0.50035226 -19.464546 4.7942386 -3.7026494 2.2609417 -4.292441 1.2680079 -1.6367114 11.618867 -1.5263753 33.876316 10.633704 -4.9089108 15.782378 0.81076235 23.590483 0.8547554 -6.911863 14.731759 -6.276572 -3.3095827 6.061229 -12.413459 0.375457 8.990693 -8.627399 -1.79894 5.4701195 7.410328 -2.7255683 -13.478139 1.0775297 7.8135185 -12.908195 7.7482347 1.4945023 -10.764747 -25.415745 19.27957 -2.715137 3.057198 -11.848807 -11.496435 -7.91599 3.7347426 7.6197853 -1.8535136 15.786265 4.42183 11.525041 -6.152823 -0.7269909 -1.8719753 -1.2946858 2.9150052 -1.336434 -9.361727 13.024198 6.118882 0.04943703 -5.7578216 14.708301 -0.85988986 -22.019602 -0.26446083 15.926317 7.7937517 0.09621611 4.610312 3.3390965 5.423632 -10.8731365 10.86432 9.082271 -4.570555 23.84117 -15.662413 -7.991629 7.0047383 17.035805 12.874716 16.178808 5.393455 -20.285936 -5.726051 8.693702 -31.388214 23.912643 12.150273 -20.479834 12.092565 -0.9688283 5.7257137 -17.210846 24.466284 34.978848 8.226694 9.964872 -5.4195943 22.412794 21.522411 -14.606801 0.88263613 7.75216 5.884947 35.686394 -9.690504 -13.555619 24.937143 -20.499651 4.602424 16.171011 6.6526213 -15.024206 5.1233716 -0.9964143 11.102664 29.755754 15.903542 30.62675 -6.761364 -27.957138 2.2244554 -12.817651 -0.6791207 9.373082 -3.7660224 46.522457 10.704344 -15.379514 -0.62459695 12.469879 17.683905 13.0342245 -5.258392 -5.117986 2.6165624 18.700722 18.06456 -3.9357371 -1.2459052 -18.406136 3.9581413 -15.898883 -0.5392797 1.7786124 -6.9686713 7.3057547 -14.572892 5.1446266 -2.5169497 10.004441 8.729272 2.9579325 11.7399645 0.85807055 13.237677 2.2417867 1.5262408 2.887223 3.4446874 3.3055415 -1.4865923 9.11492 20.938547 9.643395 -1.6904616 -5.558665 0.9636496 -0.49356186 13.98779 3.7842932 -3.4505253 -13.688565 -6.745459 -9.260907 12.679596 -2.9914997 1.3344606 8.055071 -11.876143 -4.576685 -4.3010306 0.7961545 15.649621 -5.801344 -17.049202 -15.667812 3.5241401 9.086023 6.0385585 1.3646517 4.1056604 6.0940375 4.363431 -4.9989214 1.218376 19.175863 -0.95399696 -21.941769 -9.612536 -7.0578084 -4.1375575 -1.8006886 -2.140705 14.375237 4.960297 1.883884 -11.522268 -3.614834 -3.3691833 5.003095 5.183192 -11.66553 8.9950285 12.766244 14.307692 -0.73162746 -24.485895 -11.813805 6.5848794 -13.009221 -10.223436 5.255312 -0.6763714 3.1598206 -7.4093366 12.271295 7.381471 14.716239 -2.0117643 1.7520552 1.8333514 0.45834008 0.5356549 25.480259 24.43729 -1.2333455 -11.379482 11.2668 9.939503 2.8483262 -6.2735653 2.2248707 -0.6814235 16.214691 -14.380733 -10.248852 -7.757 19.869768 6.382077 5.28846 -8.240838 28.012623 -1.4528577 7.596445 -22.294195 -2.9308352 -6.5881705 13.141099 5.94512	Beta-D-Galp-(1->4)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)]-alpha-D-Manp is a tetrasaccharide comprising three alpha-D-mannose residues, all linked (1->2), with a beta-D-galactose residue also linked (1->4) to the reducing-end mannose residue. A Leishmania lipophosphoglycan capping tetrasaccharide.
252682	-2.6038873 4.178183 -3.1998794 -4.8927946 1.5576485 -9.102855 -4.760985 5.515926 -2.0815907 2.2774732 6.2557573 -7.346523 1.9875586 4.917805 4.9366674 -2.838215 2.2293904 0.16062456 -11.02681 5.6783714 -6.401076 -5.68094 0.32770154 -8.16111 2.1196575 -1.4693135 0.8377668 7.578125 -6.4163976 -6.2658253 -1.9191704 -2.4158967 2.6190636 6.704779 -0.5820167 7.8034987 0.7941586 5.506361 -0.2401028 1.5399114 -3.356609 3.6483512 3.097787 -4.012063 -3.8120522 -1.6924073 8.404412 -3.4745576 -2.803783 7.5477896 7.0927405 1.5155951 4.293502 4.9500403 -0.81547385 -0.23174107 -4.9512157 -2.8325956 -3.9829578 -1.7033474 0.5390334 -0.9752443 -0.5777879 0.81025183 -5.039983 3.0962183 1.7281529 1.8476975 -0.5656513 3.408708 3.9062848 1.0590422 -2.5384455 0.7821122 -3.9522545 -3.1720586 -7.5327735 6.237423 8.414149 9.357247 1.2709291 -5.3593254 -0.44179833 1.4965956 -0.44973463 -2.3424416 -2.3912375 0.8511223 8.644384 -2.3401415 -2.0350153 -5.0585303 -1.5274196 4.5156302 1.3722883 2.6847456 5.4212866 -2.7944381 -7.8338213 1.6673688 -3.3549354 -3.5654545 -7.9320645 -1.0476892 3.0849123 -0.38996148 -2.720626 -6.9144216 1.4711108 3.062978 -7.3185706 -2.758386 -3.342639 -2.7142198 5.1752534 -2.016524 4.6367784 2.6270182 -0.9529908 8.783557 3.118386 -1.9040674 -5.6130285 -4.7875357 8.590589 -6.0681257 8.436416 5.4864526 -0.6631454 2.857068 6.551299 1.0635798 -7.7620864 3.9991596 6.1675797 3.0773299 -1.103383 -4.592833 5.9438844 6.789314 -2.790366 -1.5725944 -2.0448303 1.8615059 12.303875 -8.895121 -4.141073 4.4701943 -5.9421635 1.0446469 9.002683 -6.086736 -8.299124 0.69812155 -0.68216014 0.18827426 5.6614885 0.7628796 2.6138456 -5.881778 -3.798401 -1.5941892 -6.30133 -1.1625156 5.927179 -5.00216 11.177799 4.984533 -6.7209163 -3.7717392 2.1182783 0.48450336 7.0580273 -0.9484196 2.1707425 -2.4347057 8.082958 3.9889808 -5.762816 -0.5336395 7.380466 1.2184976 -7.213904 0.2558077 3.8556683 2.5700243 -6.4592485 3.033204 -1.5709695 1.740815 8.515142 0.5976622 1.7281594 -0.8988681 -5.546356 -3.6986086 4.1162443 0.7278297 -1.0636326 -2.7120206 -3.361222 -10.999438 2.570328 5.568979 -0.22550054 2.2949605 1.7475259 -1.6939653 6.7147818 6.098016 -2.981076 6.471515 0.618972 1.1964308 5.868775 1.3641591 -4.707413 1.205688 0.7874362 -3.5915565 0.6023618 -4.577262 -10.822499 -0.30169547 -7.404503 -0.25914884 5.3450294 0.48288962 1.1170475 -2.2635143 2.282736 11.847493 -0.53361803 -4.000476 -2.5891476 1.4519045 -0.18135133 0.6874615 -2.0722792 -1.9088397 0.87562805 -3.3622968 -3.1318905 0.43387 -1.3395151 -3.9170299 5.9984484 -1.1020232 -4.9767814 2.0145507 2.6863022 6.743998 4.023568 -1.0879464 -6.666585 -1.0229659 3.8116858 -3.823527 1.3307914 -6.463758 0.2091051 -5.065452 -3.4815786 3.277608 -5.678106 -2.25111 -0.18216391 2.525335 0.8118881 3.140644 2.6308115 -1.3676716 1.5193686 10.024509 10.943232 -4.6249046 1.8307705 4.2211304 3.0189805 0.07685152 -9.259597 -6.487466 -2.96219 7.342782 6.678193 -5.1866035 5.227009 -0.5995457 7.1511927 0.11763561 6.3983645 -2.375281 8.188553 -3.1669438 0.7334763 -5.948489 1.8137294 0.47056982 3.799502 5.4566574	S3I-201 is an amidobenzoic acid obtained by formal condensation of the carboxy group of [(4-methylbenzene-1-sulfonyl)oxy]acetic acid with the amino group of 4-amino-2-hydroxybenzoic acid. It has a role as a STAT3 inhibitor. It is a monohydroxybenzoic acid, a tosylate ester and an amidobenzoic acid.
648	-0.5351458 3.706759 -3.47965 0.92230785 -2.2932568 -2.8773708 -0.35773307 -0.082398295 1.2683202 -0.46132493 -1.8843672 -1.3544225 -0.31719065 1.6219299 -1.878398 0.12877272 1.6948748 2.2095513 -2.5245652 1.9481779 -2.2868233 -1.9547436 -0.920239 -1.7757938 -1.756877 0.19581747 -0.5232955 1.0863767 -1.7664299 -0.98789155 -1.3065262 -0.3902063 2.7153165 3.9374316 2.5203996 1.9662035 -1.6241311 -0.6139248 -0.95933396 1.1122329 0.8260805 1.5203215 -0.47202584 -0.99933386 -1.8633887 -1.0746245 0.2012229 1.5749661 -0.7524471 0.3600996 1.7371624 -0.76315314 0.64894176 2.6214275 -0.15444034 0.55035603 0.46490484 -1.0654141 -0.840362 -0.1817022 -0.01846221 0.55258626 -0.16201556 1.5543187 -2.7804554 0.43209487 1.4350942 4.3639474 -0.25053513 -0.24361387 0.71816295 3.265229 -1.9308656 -3.1298583 1.1812184 -4.07561 -3.3626795 2.709716 3.0979035 4.1086965 0.09305833 -3.5988724 0.51810354 3.9558415 0.93079126 -0.85809296 0.2587574 0.7254202 2.8316634 -2.6189444 -0.86720836 -0.34540218 -1.0655533 2.3775308 -2.978206 2.3321629 -0.06942266 -0.46741524 -1.501317 -1.1097383 -0.70096385 -2.880253 -3.6437836 -1.0994241 4.0995708 -0.43866265 -0.6123394 -2.0580833 -1.7197411 3.3594253 -1.4470838 -2.4460576 -1.4209881 -0.08985636 2.522905 -1.3618484 1.3752148 -0.3749001 2.0426185 2.3315058 1.4013457 -0.95241445 -4.596285 -2.8505752 4.0859675 -3.3081074 6.404371 1.4739411 0.18944758 3.6153455 2.7224028 -1.2793491 -2.9368181 2.0233588 6.8517118 0.8864237 2.8775227 1.1148534 3.4034119 4.333737 -0.43857694 -1.9949131 -0.004881367 3.4659405 3.5507355 -0.61410546 -2.2119606 3.405476 -1.27221 0.024344698 0.9592259 0.26019868 -5.659564 -0.5406628 0.43514508 -1.7413087 5.334495 0.37024716 1.7647228 -3.0807362 -2.8617918 1.5956829 -4.9744105 -0.14275396 0.09984878 -3.079085 5.7288 2.3615685 -2.7970202 -2.6166153 -1.3054686 1.7039033 2.552529 -1.148682 0.012183517 -1.6662792 2.1393383 4.242053 -0.30618814 2.396229 0.31268153 -0.7898792 -3.5457687 -1.3558991 2.2742114 -2.507369 -1.1595914 2.0684707 2.3368514 -0.2524462 4.509063 3.4140396 2.588799 -1.164753 -2.4140596 1.3881488 3.5660594 0.15276036 -0.70183176 -0.54208964 -1.4314585 -3.1680706 2.2763805 4.2972226 0.26832345 1.9604257 1.7627547 -1.5511825 1.1290964 1.4813907 2.3727663 1.8731519 1.781728 -0.24703494 4.157207 1.001342 -0.8294245 -1.8011556 -0.8989985 0.037061304 1.6372656 -3.541534 -1.662926 -0.46981966 -3.5620048 -3.1105623 0.354226 -0.9849294 -1.5107998 -1.5339934 -0.19493866 1.6985484 0.9823587 -0.4254903 0.09127276 0.4529873 1.7372687 0.19600937 0.8698012 -1.1288297 0.489302 -3.5309904 -2.8748753 0.60480493 -0.71311474 -2.9648707 1.9638343 1.077234 0.17804593 -0.5646075 4.880323 1.3645599 -2.6055367 0.9517846 -0.8833037 1.7736533 3.5366848 -3.0941348 0.503765 -1.0912328 -1.2517048 -2.2563996 -3.783731 1.1272697 -3.380439 -1.2292273 1.1754377 0.26022193 2.2910273 0.04310195 0.45069888 0.374418 0.055651546 3.522192 1.2843212 -0.5741235 0.66901505 -0.1547578 -1.6664258 -2.6737711 -4.581959 -1.7826393 -0.8261834 1.144195 2.6004725 -3.2812793 -2.0150597 1.4348376 3.7234712 0.37796307 1.4076767 -2.8693886 4.335373 -1.2273086 -0.38990682 -2.8584073 1.878404 -2.613468 1.6542869 1.6015834	Dihydroorotic acid is a pyrimidinemonocarboxylic acid that results from the base-catalysed cyclisation of N(alpha)-carbethoxyasparagine. It is a secondary amide, a monocarboxylic acid, a pyrimidinemonocarboxylic acid and a N-acylurea. It derives from an orotic acid. It is a conjugate acid of a dihydroorotate.
91972268	1.7633392 4.6050773 1.4879658 -3.4337895 -4.3749475 -6.543082 -5.5499673 -0.78352606 -7.00469 4.6969833 8.804672 -10.151024 1.4432613 4.564091 -1.0493284 -0.5215065 0.24207306 -0.41391963 -10.241108 4.41646 -7.6246624 -5.434657 -2.8389285 -6.7909565 -5.884164 5.5116763 1.6479005 10.5388565 -1.9580327 -5.692747 1.7617326 -7.9581876 -5.095423 5.316571 9.462308 2.2739935 -4.2337236 5.518019 -2.7132444 4.5444565 -2.5017493 -4.395458 -1.7425246 -1.9113141 -4.2298617 -2.1199162 0.25960246 0.87444055 -0.62563825 6.885133 6.652862 0.43367732 3.4177122 4.5805693 3.5650973 -0.9200458 2.379118 2.1884274 -3.8031244 -3.2880375 -1.8724957 -7.638596 0.99603367 11.407738 0.8577654 -2.0727634 5.9221125 1.6058965 2.3684833 -5.2311034 -0.68871534 3.3081937 -5.7413554 -1.4720464 -0.25992084 -0.4555042 -4.916464 6.0357947 1.2994137 3.3260221 -4.6832795 -0.4659263 -0.11318295 6.797547 3.437332 -4.3607674 1.7323604 0.24905112 10.343153 -3.538753 2.0668416 1.3581444 1.8389573 -1.0423756 -2.4955657 7.033776 -1.6139109 3.1059482 -0.8095895 -1.0135192 3.5778148 -0.6501769 -5.306825 -3.042144 -0.8138762 1.0073268 -2.4677386 -0.1672833 -1.3693262 7.270965 -3.6928604 -6.431411 -8.6827755 -1.6042746 3.70307 0.4120413 -1.3951347 5.481811 6.212836 4.6544366 6.8358426 2.0465355 -3.3232284 0.88091326 5.5517826 -11.081242 9.119024 10.325269 -2.6118007 4.0226 9.540453 -1.7651696 -7.2708073 4.993791 6.051378 -1.3401916 3.0823739 1.8660042 10.255939 0.85793203 -3.5960352 -1.4734536 -1.0012575 4.5840197 7.718385 -8.693405 0.17434295 4.606897 -2.1291113 0.46676713 -3.1406832 0.45219767 -11.506422 0.77509993 2.0142655 -1.237849 4.575453 4.96221 8.831373 -2.9620395 -9.992653 2.895953 -2.613642 -7.3208747 2.8346343 -1.7710966 6.8502564 6.767235 -5.154739 3.144773 -0.90767205 9.747868 -1.011641 1.7608556 -3.242613 -1.4326084 8.469854 9.010578 -5.829944 -8.923332 2.0106432 1.9456398 -5.1417656 2.8191464 6.696717 -1.5017283 -2.089345 0.89959216 5.092828 6.4864407 2.0487194 7.8238835 1.0998785 -3.1501217 1.8078423 2.5043554 3.5778792 2.9829922 1.9697864 0.5674756 0.87056553 1.4658469 4.0775995 3.4883814 3.5474994 -2.110561 0.8797624 -1.3039882 1.4419591 0.63953733 1.9198197 -2.8045256 2.487405 -2.4519627 1.5803965 2.1152022 -2.5367317 -3.4900355 2.3311398 -2.5556002 -0.35862407 0.19949393 -3.7165172 4.167742 -11.363297 0.4167685 -4.8383636 1.1953607 -5.9976277 4.4851127 4.1011143 1.7195024 -2.0114896 -2.6565578 5.437354 -1.3532475 6.338813 -1.7659981 -4.9630036 -3.010524 -2.2641282 0.09725407 2.3591826 -2.388917 4.024503 0.5088345 -2.217557 -1.6577276 -4.139186 1.9197574 5.8891563 2.7850845 -1.5999503 4.08549 0.8966547 -1.8485684 4.1707954 -2.7987335 -4.383265 0.6613754 2.6208582 -3.099516 -1.8741788 -2.313869 0.73038626 3.3075967 2.9680486 -1.8627336 7.439338 -2.688489 -0.69333833 -4.422245 -2.4541268 -0.54511607 6.1652727 3.3991895 1.1086544 -1.8443624 2.927223 -3.3548572 -5.9473825 1.4450233 -3.7091308 4.4519553 8.841114 1.3518744 -1.1453104 -1.6682765 5.9938593 2.5862942 5.5588064 -0.5430592 8.208694 -7.5043974 -1.3805705 -7.177852 -2.2379358 -0.9301692 1.2172211 4.0819597	Methoxymycolate type-3 (IX'') is the conjugate base of methoxymycolic acid type-3 (IX''). A class of mycolic acids characterized by the presence of a proximal cis- cyclopropyl group followed by a cis C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
44146693	-0.3357489 6.7951007 -5.3638387 -3.1069634 0.6138949 -4.1127825 -8.53807 1.8863071 -0.8563332 4.6273375 5.6356745 -7.588228 -0.45302343 10.92954 1.774629 -1.9631613 2.8605492 -1.4295154 -11.203807 4.403826 -5.741902 -3.539703 -2.9891136 -4.2043324 -3.7043967 1.4384815 -0.6672406 7.3103046 -0.4243015 -3.5151792 2.8970623 1.0829921 2.2329226 8.648576 4.9471188 2.481129 1.4531882 2.1688676 0.14097635 -4.30744 -1.2327359 2.5673742 -0.5150446 -4.3049836 -2.676905 -5.3626113 5.8791914 -4.051877 1.9844948 5.5140224 4.4603305 -0.91961926 4.196748 2.4863844 1.6621261 2.2346194 -1.2743309 -1.9620196 -4.3159986 -2.0630896 0.03485546 -1.0188112 0.79793054 3.5202134 -2.6865118 -2.0214906 1.2315183 4.677168 -2.281643 2.9382517 0.02981326 2.8310022 -7.8421693 -2.8294892 -2.4109547 -0.52639437 -5.6644526 6.402047 7.5296535 6.687904 -0.52502143 -2.5214634 1.1678426 2.8031902 -0.711158 -1.8360556 0.8443119 -1.171019 8.600348 -5.0249543 -5.680957 -6.1328373 -1.0676013 0.4038009 -0.7458275 3.0153189 0.5273013 1.3815622 -2.8131142 1.6109347 2.001139 -7.2772756 -5.801894 -0.04775118 4.268884 0.4281547 -0.66631067 -1.2067707 -1.3361989 3.939108 -5.131734 -2.4265966 -3.6810231 -5.1520424 7.7310514 -6.0063396 4.1647787 3.3252723 2.587236 6.3774357 4.09791 -1.7902275 -5.9434347 -0.8165962 7.9725127 -5.201208 12.957448 3.5204906 -3.2689323 4.7185855 5.6146894 1.368146 -10.567452 3.5651817 10.055049 1.9458485 -0.6253798 -0.64316183 5.5905533 6.193597 -3.2186053 -3.1876771 -2.3175468 4.8596983 4.544143 -5.7268057 -5.120471 5.1659417 -10.277029 1.5525223 4.8653126 -2.9722803 -11.054561 3.2047021 -2.121564 -3.1267717 6.029521 2.6145952 1.1876968 -8.511065 -0.9915017 -2.089923 -6.7131014 -2.6842928 1.9029837 -4.0094934 9.402617 4.3918905 -0.9013003 -2.1312866 -1.5365901 -2.4134712 6.6140757 -1.0007455 1.2950492 -4.382544 2.1995041 2.4492955 -0.90580845 0.95749843 3.2764401 0.19251078 -0.7318014 -2.540604 5.566376 -1.8338966 -3.9628563 2.7709756 1.7172174 1.1043552 8.636179 -0.48183867 -2.324469 -2.5796154 -1.865614 -2.2541933 -1.3667921 -3.0438707 1.444747 -0.08727249 5.05204 -5.70382 2.3544934 4.6048346 -0.37958008 3.0031636 -1.4451482 -2.1871161 7.13277 1.569867 -0.9460108 6.5973177 4.112228 5.6370134 3.1115537 7.3782387 0.8814188 4.4590597 -4.2069893 -1.3153255 2.8498864 -14.013061 -5.4277267 -0.9881205 -7.6924105 -2.1572418 4.0655665 -6.2673397 1.5800552 -1.4345398 0.6254386 8.110231 1.4058878 -5.1558647 0.31315297 4.0777893 1.099444 0.7037793 3.060483 -0.95467466 0.5333456 -5.1719527 -2.7736826 0.55540216 -1.0992417 -0.9416566 4.004293 0.8078032 -0.8868224 -1.7116964 2.4237556 4.8625975 4.867548 2.9946463 -2.842672 1.5630709 3.97744 -4.8567214 1.6652442 -4.185398 -2.2120085 -0.7634208 -6.9373035 4.432317 -6.252567 0.48632956 -1.3175627 2.2847688 2.073215 4.132981 0.43009472 -0.405572 1.695896 4.1117134 10.084651 -7.549065 4.9944696 2.2181506 -0.36000776 -0.9737322 -6.0861425 -4.63887 -0.6303592 6.888216 3.5394585 -3.8575814 -0.030261055 -0.6438492 3.0472345 -2.6368606 1.0552375 -1.7024449 6.44921 -3.9573557 -1.3699412 -8.0118885 0.84869033 3.2079313 -2.4793632 2.2722542	Indaziflam is a diastereoisomeric mixture of the two fluoroethyl diastereoisomers of N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration. A cellulose biosynthesis inhibitor, it is used as a pre-emergence herbicide for the control of annual grasses and broad-leaved weeds in citrus, grapes, fruit trees, Christmas tree farms, lawns and sports fields. The two diastereoisomers have very similar biological activity; commercial material is a 95:5 mixture of the (1R,2S,fluoroethyl-R) and (1R,2S,fluoroethyl-S) diastereoisomers. It has a role as a herbicide and a cellulose synthesis inhibitor. It contains a N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine and a N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine.
90657686	-1.7311673 5.4833903 -0.4241289 -2.3287814 -1.6911227 -10.514184 -6.909372 0.5519305 -3.236105 4.1265297 12.499084 -9.284189 2.7120893 12.131722 7.2163677 -0.608901 6.0692663 0.55232054 -13.224811 7.848928 -3.8059132 -5.580514 0.006229952 -7.9043865 -3.7493072 1.6099873 2.3886042 13.901645 -2.108214 -3.3874598 1.5876904 -3.947325 4.4437494 6.5504174 5.3555355 4.356066 2.8900032 3.3561823 0.9814552 -0.75054896 -2.2194285 2.6051526 -0.15437296 -6.778765 3.5494342 -5.4840107 7.169519 -6.9401264 1.555977 4.297721 8.465491 -2.108609 4.1860924 3.3598967 1.0638697 2.4496982 -7.183553 -1.8343511 -3.0654821 -2.0418296 -3.1936967 -0.680648 -4.813551 5.6223326 0.08487624 -2.6861963 2.5665889 2.3343542 3.2590039 -1.5647969 4.020233 1.063158 -2.7609334 1.1187925 -2.7351503 -4.35687 -11.478711 11.892962 8.655464 8.371171 -0.18859863 -5.6271944 -0.2513152 0.32487953 1.791259 -3.2569048 -5.881961 -5.0523033 10.432463 -3.520633 -1.8308192 -4.363674 1.6638942 0.9016539 0.5412378 1.0202827 3.0039446 -0.15879595 -4.1603923 -1.5162592 2.5769897 -8.830926 -7.886186 -2.411239 3.0575135 3.89191 -0.6966508 -8.550536 4.330503 1.0866581 -4.432037 -2.2115755 -5.969264 -3.4374278 8.787197 -3.9435153 0.8733939 1.5409602 3.0979686 6.162565 7.1281934 -0.9081409 -1.9285114 -2.288696 9.473003 -12.431561 8.610606 6.2735057 -6.4617934 2.955158 2.27812 0.014058828 -10.637152 1.6565742 9.882441 6.1478467 -0.2934112 -4.692554 5.5176516 9.118889 -2.5893934 -0.4959021 -1.0772212 4.7306833 10.12263 -10.338351 -2.6734307 2.120343 -5.8539853 1.3973677 6.1412716 -2.251092 -14.275013 2.4508488 -0.7339011 3.1840255 6.00236 0.13840927 3.4371774 -8.626603 -7.9891634 2.6970878 0.0660142 -3.6158068 9.459804 -3.0516145 9.502143 8.369507 -5.5372677 -4.7121053 -0.35688767 4.787421 5.7467985 -1.2176449 1.8506194 -1.7792896 4.074743 3.1390011 -3.539954 1.5147038 4.6225634 -1.5240563 -9.917502 -4.4817057 3.6283474 -3.9618943 -7.47786 0.79574084 0.010072798 1.6239303 4.0161104 -0.29374856 3.2762268 0.73047984 -4.462189 1.7893206 6.758052 -4.058358 1.3628676 0.42251506 3.2671456 -5.270639 3.639017 4.7894144 1.0159627 -0.8974544 -1.492909 -2.4396546 6.401205 2.5699587 -2.995448 5.1827283 2.055939 -4.930618 4.920835 0.025394231 -0.06861211 1.4519272 0.37359905 -3.092996 4.993821 -6.040355 -7.995161 0.8907195 -6.204849 -1.717723 4.667103 -1.3740702 -0.1644516 -2.5373158 5.0574226 10.185268 1.9404665 -2.963212 -2.5225809 -1.2287441 -2.5674703 -1.4113101 -2.771479 -3.8251934 -0.5956403 -5.8186183 -3.7960973 -1.215883 1.9320441 -0.26309347 0.7242336 0.7239114 -3.5471697 1.5589112 1.7328614 7.6263638 3.710092 2.0991013 -2.838287 -1.1759734 4.362441 -6.8706427 -0.25276938 -5.03316 -1.3645732 -6.9160657 -5.2660594 0.8900091 -8.731857 1.7436078 0.8172693 1.3576045 1.5353264 3.7946777 1.2684196 -5.3352027 2.0012496 9.468971 7.323656 -1.6337187 6.051369 6.738631 3.100218 -0.6950691 -13.4168215 -3.6055605 -7.767403 7.181893 6.9263144 -4.5408792 3.4992547 -1.4845086 7.3018146 2.2335865 0.69873565 1.3253747 8.059984 -1.8759471 2.2529702 -4.405118 0.62388116 -3.1429045 3.3557303 6.6625032	(-)-DCA-CL(1-) is a monocarboxylic acid anion that is the conjugate base of (-)-DCA-CL, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (-)-DCA-CL. It is an enantiomer of a (+)-DCA-CL(1-).
20058	-0.3802197 6.4475994 -1.3766016 -1.1932102 -2.6521842 -12.123328 -2.6570585 3.7083087 7.4066095 2.0156724 3.8871603 -3.6710098 -0.46706647 7.200349 0.8049909 -3.4225805 3.31846 -1.1407013 -15.005004 4.888069 -2.233066 -7.3143473 -6.136963 -3.767925 -5.0568094 -4.4689536 0.5179046 8.165158 -1.1009204 -6.8079777 0.67620903 -3.2596598 1.1272974 4.05844 8.410403 1.1448314 0.5284425 5.924427 2.3570251 -1.2992128 -1.2029154 8.405709 0.47993097 -4.497693 -4.3316545 -2.9563973 0.36643618 3.4890828 1.2503685 6.929145 8.694296 -2.7168918 3.0999694 5.0406823 5.6197076 -2.9373045 -2.606564 -3.0322077 -4.344973 -0.97820014 0.49298388 -1.1676722 1.1850096 5.3153644 -6.829132 4.0280724 4.138057 1.1260195 4.195932 -0.38853505 1.9654561 3.647689 -6.9847603 3.0669603 -2.2386658 -2.1010513 -11.885467 7.1349587 2.6835527 5.4296336 -6.0339727 -5.6239886 0.22968851 4.8543496 1.185792 -3.3371143 4.190039 2.659554 7.496762 -4.831708 -2.7106564 -1.2854352 1.1241103 4.547437 -3.5143197 -1.7147635 6.5278716 -0.9470748 -0.27361232 -3.6475847 1.4055359 -1.6106018 -8.785963 -1.7461455 2.0828464 0.72804385 1.012092 -6.0861573 -0.39619106 7.1711755 -3.1280653 -2.254857 -3.690892 -1.600755 8.505101 -2.4976952 0.7758371 3.2796295 6.504135 6.2901835 3.6864626 -0.8477327 -4.9639974 -4.0352116 5.059835 -11.523171 12.740811 7.099751 0.33560222 8.851571 4.6761956 1.7226858 -10.869543 10.176504 14.1741705 3.6980486 2.7378023 1.8562233 10.795207 11.272622 -0.65834343 -3.2146294 -0.56469905 4.384423 13.886306 -8.639501 -2.134998 9.451521 -6.643155 -0.51857996 4.341876 1.5575604 -12.904915 0.90753174 1.2684809 2.180386 9.587758 5.685841 10.776957 -5.496578 -10.684904 0.71605706 -7.8284087 -5.1878223 1.5758761 -5.6627336 16.807014 7.7996025 -11.341967 -0.040286712 5.2755914 6.5842323 5.4765177 1.2964628 -0.71559757 -2.9125016 8.684089 8.030976 -1.2794 0.114372 -0.35812595 0.15829661 -7.826518 -0.09358705 2.36238 -3.4418128 -5.0517774 0.3372835 0.70162433 -2.6614428 8.030276 3.580848 3.8584754 0.7252331 0.85277873 1.8112946 5.5279555 -1.1383067 -1.3246807 2.1541314 -3.424048 -4.9333344 2.2467022 8.57597 2.829564 2.3113012 3.8172755 -1.653994 4.0043764 5.4260197 1.9140946 -1.7273831 -1.7203636 -0.9885607 0.6859793 6.0583725 -0.9026042 0.11928233 2.7908838 -0.25426877 -1.2767371 -2.867171 -6.1563115 2.4924266 -5.665521 -2.504189 -3.6747487 1.5091128 1.4731237 -0.22684285 2.6823123 5.2701507 0.27331778 -0.47021586 -2.0978792 1.7666107 5.9741044 -0.4461483 -6.2117095 -3.8619998 1.5733123 -0.72634614 -3.2478595 -0.91759384 1.839113 -2.4880455 3.527058 -1.4425831 -3.6443374 -1.7325798 5.4287176 4.1764007 -1.0440559 0.7425143 -0.8593646 4.1857176 -1.043575 -7.1689405 -1.6923395 0.7034612 -2.0602236 -3.5864484 -2.331252 -1.1231973 -3.6072865 -0.8013704 -1.3410032 3.0776875 2.6259618 -1.6519659 1.6985312 -1.7129828 2.671577 5.393346 7.405163 1.9520775 -0.006298095 -3.2129922 1.1791734 1.8580455 -5.573123 -2.8482099 -2.6817133 2.3965507 3.8357677 -5.1258955 -0.38065392 -4.636055 5.7835407 1.712194 5.155651 -1.5491905 12.196747 -3.6557329 1.4955745 -9.88133 -2.2558842 -2.9041975 1.8938233 3.967078	Uridine triacetate is an acetate ester that is uracil in which the three hydroxy hydrogens are replaced by acetate group. A prodrug for uridine, it is used for the treatment of hereditary orotic aciduria and for management of fluorouracil toxicity. It has a role as a prodrug, a neuroprotective agent and an orphan drug. It is a member of uridines and an acetate ester.
54758623	0.9900514 5.0805554 0.3314895 -1.3407836 -1.6665556 -6.3021126 0.47980756 2.5872993 0.19811967 2.5368114 3.9883265 -3.494833 0.18518002 0.47259003 -0.4503477 -1.0735844 1.1619337 -0.26320207 -7.3146095 3.6912875 -3.5839899 -5.4222417 -4.002381 -2.7478986 -4.10289 0.73299205 1.1469655 4.3135324 -2.4059322 -3.0877867 -1.291539 -0.76035714 0.7142158 2.8155484 3.331525 3.8122573 0.097469285 3.7179735 -1.1037649 2.3975527 -2.549017 2.0560987 -1.0710056 -2.2079272 -4.084439 1.2501457 1.8364943 -0.24442008 -1.5664166 1.3852916 4.655089 0.07831521 1.4267242 2.6537776 4.448759 -0.4094953 0.258753 -0.085615985 -2.1051157 -2.7697818 0.29377842 -3.074502 3.1735392 5.0602655 -2.379897 1.817021 1.9062742 0.06257871 2.08172 1.7683793 1.3975704 3.9566152 -4.8972244 1.5276074 -0.36619574 -0.30414358 -4.234915 1.2727212 0.62483144 2.4940774 -2.1711135 -2.7322977 -1.1938636 1.0135525 0.24217218 -2.3688154 2.9282198 1.8436806 4.394742 -0.33207065 -1.6307913 -0.73013973 1.4040115 1.9760555 -1.4135159 2.4738514 4.4008365 -1.5836439 0.4657666 -0.4513926 3.8441346 1.3365932 -3.981799 -3.238902 -1.8337184 -2.4137163 -1.864861 -0.02295268 1.2541555 3.636702 -2.0633354 -2.986303 -2.9001195 0.6007642 2.4792736 -0.7359108 -0.7247676 0.8891721 1.2629853 2.2616463 2.0139134 1.0100864 -5.748244 0.14732748 0.6243536 -3.22161 5.748353 5.233623 -0.62639433 3.0943494 3.6620023 1.9475105 -5.1684256 4.211983 5.904895 -0.6706282 2.4502552 0.91720194 7.862898 2.136032 -0.8120452 -0.26541433 -1.6655462 3.2187016 5.837912 -7.5750523 -1.3672009 4.6605124 -2.4344676 1.7348127 2.146645 0.4955349 -5.498554 -0.12478286 0.96403337 2.097826 5.4303718 4.50411 4.936001 -1.7880335 -4.825722 1.3002622 -3.6218839 -2.7044883 0.23597087 -2.6426973 6.6756344 1.7227149 -4.204827 0.14492147 1.3007268 4.5973315 2.9480696 -0.30172175 -1.8192399 -1.5093391 7.218541 4.7921205 -0.27161705 -3.0077887 -0.07274173 -0.4893556 -4.028534 0.7917391 2.6205473 1.0084113 -0.04234554 0.16655603 0.93989825 0.22096306 2.8475916 4.7459183 3.0127842 -2.505704 -0.2569387 1.8458302 3.7353017 0.7069468 -2.539925 -1.1182572 -4.433854 -1.0268972 3.457545 3.1743793 1.7743357 0.7845257 0.5415528 1.8038093 2.9491916 3.8751202 1.9795638 -0.7097001 -0.33740255 -0.6118791 1.072508 1.3142267 -2.7561667 1.421372 5.003568 0.21348837 -2.1789355 1.406606 -1.8329855 2.7707486 -4.071743 -0.9562697 -1.5320417 2.3912773 -2.6248822 1.1448524 1.1337411 2.822255 -3.120379 -0.20909469 0.31325704 -0.67182106 2.2623332 -2.1703894 -2.6469398 -1.9784704 0.4435978 1.7250936 0.20816788 -0.9163513 3.2623706 -1.7203968 -1.8763375 -0.296273 -0.22619541 -0.13409983 2.7618458 0.7736709 -0.44419166 0.88182 -0.756957 0.0069225132 0.123917 -2.7045894 -0.0016281679 1.0634226 0.2582991 -3.2324855 -0.12240282 -0.92213404 1.5776591 -0.0081537515 2.323585 -0.80328774 1.3405246 -4.001192 0.05760081 1.1564275 1.4363362 -1.7817636 5.049865 3.5021322 -1.8341804 -4.675064 -0.17750463 0.9172179 -0.15039343 -0.88082725 -2.0709689 -0.0961815 2.6021123 -3.110623 0.92156893 0.37622476 2.3657525 -0.08105622 4.102911 -2.320597 2.9705725 -3.388662 -0.5790681 -3.4605196 -2.083585 1.7150306 3.6781073 3.053294	3-hydroxy-2,4-dioxopentyl phosphate is a phosphate monoester that is 1,3-dihydroxypentane-2,4-dione carrying a phospho at position 1. It has a role as a bacterial metabolite. It is a beta-diketone, a secondary alcohol, a phosphate monoester, a methyl ketone and a secondary alpha-hydroxy ketone. It is a conjugate acid of a 3-hydroxy-2,4-dioxopentyl phosphate(2-).
129900408	3.1009846 3.739211 0.7488498 -3.6008952 -0.73311764 -2.998054 -2.8086715 2.3030393 -5.370028 3.9509118 5.8730135 -4.2671447 3.2374663 0.37381017 0.5975271 -3.2531767 2.709152 2.935774 -6.981201 1.5928016 -1.3109627 -2.6363356 0.020562947 -6.2300844 -2.6681774 2.3110492 2.0267935 6.167611 -3.3681417 -4.3810754 -0.5981205 -2.260011 -1.3384643 3.4423761 6.4817705 4.677664 -0.95328385 5.2513156 0.63149995 3.7344306 -0.14546025 -3.5460505 -0.13637733 -0.5596751 -4.4413724 2.464634 -0.36404037 0.6744498 -1.1096259 1.2414039 4.065126 3.1825967 2.8417103 3.9132304 0.41759756 -2.9078054 -0.86582667 -0.26285008 1.2543342 -2.7677684 0.25997818 -4.9452457 -0.48618212 6.7319274 1.7590941 1.0639987 0.93236643 -0.39667988 2.7781854 -4.070959 2.885099 -1.1331649 -3.3800793 0.9714087 -0.92536557 0.46554267 -2.1935987 4.2254343 1.6504339 1.808558 -2.4576375 -0.106954545 0.6576904 6.17916 1.0674982 -0.868786 -1.697999 -0.045669466 5.9259458 -3.4868782 1.7851081 2.8871198 4.1140122 -0.41966447 -0.8245885 0.18813366 -0.28973934 -0.40911925 0.839255 2.1560926 2.482163 0.6142071 -3.3590019 -0.90564966 -4.0625744 3.5263743 -0.63604754 0.65562195 1.9431587 3.8006039 -2.2778418 1.2037812 -5.932528 -3.0293143 -0.98442316 0.05787602 -2.701117 4.356665 3.2032626 5.527033 6.5289927 0.23368128 1.0801367 0.10001983 3.7535946 -9.017577 4.6270995 6.0858808 -1.376295 4.209259 5.6288123 -3.2892435 -3.0465567 2.1784227 4.169827 -2.1921787 1.7753208 0.68207324 7.8811474 2.0671167 -2.1071658 0.6738936 0.97426796 2.6968913 5.4209046 -8.822089 -3.3321614 5.148819 -3.7611272 -0.48582542 -0.7060435 -1.1413305 -5.1502023 1.817676 -0.2594211 0.08045377 0.96247727 5.008882 8.082992 -0.9661423 -6.892002 3.3848932 -1.0286355 -3.0871215 4.5960617 -0.2167419 2.9593456 6.417392 -2.565052 2.97922 0.7009633 5.401968 -0.034243643 2.246648 -1.4734539 1.6362559 7.5300446 2.3830018 -4.2221694 -3.771629 1.6869333 0.5578509 -3.9483893 0.06636196 3.80393 2.2830524 -3.2549975 -0.60396826 1.4576668 3.6491024 2.053657 6.725153 0.6754109 -1.5613158 1.6525645 2.990119 4.057563 2.3465075 3.7862604 1.2280153 -1.0792556 0.84655184 0.87701917 0.80701053 0.21140753 -3.1810162 1.3484448 -2.2010655 1.8610041 -0.5237856 -1.5529363 1.6290275 4.1876206 -4.9538193 3.537481 -2.4645212 -1.4495891 -3.7409244 4.2836637 -1.8960102 -2.0443935 5.735375 -3.807883 2.8379238 -8.797043 2.4885068 -3.7021866 0.09064771 -2.7644415 2.8734508 2.0093 1.306151 -0.78146994 -2.471272 0.876038 -0.45980927 4.1312847 -1.8893517 -3.6964912 -3.3975594 -1.9545336 -1.061081 0.8365139 -1.2926518 0.0845214 2.2488818 -0.27305722 -0.050774675 -3.09217 4.668935 4.554452 0.38293618 -0.81584936 0.79472196 1.3823907 -2.9308589 5.3916044 -1.7672366 -4.626607 -3.7199876 2.0829198 -4.0195494 -2.277487 -2.5157049 0.9501133 1.4865614 4.1170154 -2.6758676 4.6380444 -1.2967386 -2.883892 -1.6859167 1.3234384 2.063537 -0.80549514 5.7925997 -1.4057164 0.7205517 3.2433414 -2.9657085 -4.838027 2.8829184 -1.8649862 0.2510615 3.9555163 3.0601485 1.268992 -1.0659611 4.116399 4.064023 4.656465 0.8290711 2.4361415 -0.39502487 1.4079674 -1.9434001 1.3875954 1.0593628 2.5444922 2.4930248	(3E,5Z)-dodecadienoic acid is a medium-chain polyunsaturated fatty acid that is dodecanoic acid containing two double bonds at positions 3 and 5 (the 3E,5Z-geoisomer). It is a medium-chain fatty acid, a polyunsaturated fatty acid and a straight-chain fatty acid. It is a conjugate acid of a (3E,5Z)-dodecadienoate.
439922	-1.4504502 3.9221597 -1.4206698 -3.7939951 0.21383274 -5.6364613 -2.3266206 3.6235385 -1.8437111 0.7694641 1.4397823 -3.095322 0.81152487 -0.17373279 1.5103793 -2.1264026 2.478565 0.08757475 -5.880584 4.308821 -2.86871 -4.660429 -0.40256953 -6.196352 0.8145927 -0.5300584 1.4117353 3.0638928 -2.1587374 -5.648555 -1.6437621 -2.2659566 2.0000017 3.7821722 0.49657091 5.4823885 1.3968889 4.595037 0.8379301 4.080398 -3.8509712 2.533944 1.3680176 -1.9029316 -3.6861072 0.06176977 2.658477 -0.65567124 -2.3011405 3.4548965 5.398731 1.3499767 1.9218545 3.6036837 0.26195708 -0.9127054 -0.43892756 -1.6573302 -1.3945609 -1.0981896 0.97420204 -1.1910675 1.0304381 1.8870263 -3.0937483 3.4159954 1.018996 1.2003653 -0.101022884 1.5768864 2.2425654 2.7388701 -3.8031254 0.28060305 -2.4553876 -1.3625559 -4.0932584 1.8495378 2.9025486 4.9682517 -1.085275 -4.2221427 -0.6806633 2.741237 0.8622642 -2.2841651 -2.2264287 0.30063048 3.3590088 -0.7674149 -1.1031808 -1.939117 0.23087451 4.1475754 0.55185825 0.5458306 1.3089712 -2.3342018 -4.807226 -0.3994283 -0.44561142 -1.4147348 -4.0402317 -2.4723182 0.33186656 -0.63792884 -2.0353675 -2.9652104 0.06974482 2.4533274 -1.995265 -2.3290584 -3.904702 -1.01512 1.9520943 -2.0840626 2.6225824 3.522259 -0.12594505 4.5736575 1.4316655 -1.5771003 -2.7062457 -2.111407 4.3397155 -3.57292 5.2551713 4.4922185 -0.89875233 0.9810921 4.360897 0.71999717 -5.456543 3.8610563 4.32297 1.5687338 -2.3809934 -3.0307007 5.9252048 3.6711698 -0.4342227 -1.0767813 -1.2259829 2.947249 7.1047125 -7.0247207 -2.4621458 2.492158 -3.3258042 1.4371343 4.6565337 -3.387555 -5.8656545 1.3249869 -0.07193452 -0.08511399 4.660097 0.5340522 3.5706563 -4.472689 -4.9413285 -0.8519691 -3.0332084 -1.739043 2.4658566 -4.0480585 7.95273 3.4353902 -4.612058 -1.6683213 -0.10765665 0.10045397 5.043731 0.121778905 1.8471612 -1.322551 5.5359645 3.017287 -4.3103967 -2.058232 5.743022 -2.1213937 -4.7347655 1.7710541 3.014618 1.8257288 -5.317597 1.252789 -1.0433587 1.1866072 5.767433 0.38963968 1.1429429 -1.6540234 -3.7612073 -1.1232486 3.88933 1.7160451 0.59018254 -1.8553853 -3.7256076 -4.1741066 0.6453376 3.9288588 -1.9736382 -0.5129073 2.986318 -0.5472145 3.7366655 3.3799393 -0.22997712 3.8386426 1.0275264 -0.3400682 5.7005005 0.30447268 -5.2121434 -1.4039526 2.077313 -1.2497797 0.5219833 0.9118093 -6.3512316 1.281981 -5.820554 1.4823914 1.8197972 2.0659804 -1.1808852 -1.0578626 0.6869433 5.217262 -2.2259853 -2.4061205 -1.1300473 0.83120394 0.5076028 -0.26564944 -2.0994046 -0.771095 0.8935318 -1.2503253 -2.810546 0.6334444 0.3064328 -4.0403214 2.2202053 -0.21383564 -4.1468086 0.9621756 4.5883393 3.2583578 0.75740266 -1.0044025 -3.1023364 -0.6980147 5.0932574 -2.7031074 1.096245 -4.3592224 -0.6635975 -4.39117 -2.5662444 0.6580559 -3.1892204 -0.76020586 0.87898105 1.1045128 1.864692 -0.36091742 0.66854465 0.5118117 3.6604192 6.758384 5.00416 -2.0546448 -0.6308105 1.5215684 -1.1816429 -0.31172097 -5.3695407 -1.7666932 0.28439334 2.0573807 2.610006 -1.7831655 3.132958 -0.44716704 2.9846017 -1.5779859 5.6251926 -2.1585126 4.0347342 -2.0996475 0.17819448 -4.6495795 2.1103067 -0.15255928 2.9790568 4.2067184	N-malonylanthranilic acid is a dicarboxylic acid monoamide. It derives from an anthranilic acid. It is a conjugate acid of a N-malonylanthranilate.
25244664	3.5512912 13.530836 2.8745346 -5.007396 3.189913 -15.985161 -4.4127507 10.591654 6.9606357 8.332131 10.09413 -10.783345 -4.0821366 10.420806 5.823189 -6.2947497 2.769032 -1.9939148 -21.357271 6.074655 -11.248505 -10.784954 -15.472915 -6.5693517 -11.625662 1.798816 -0.28249115 10.464542 -2.1387596 -8.968162 0.7653379 0.82354444 3.302535 4.606075 14.912007 3.2242973 2.1184268 9.41845 2.4426386 -3.349677 -7.629456 1.0265747 -3.0479531 -4.741352 -8.229455 2.1474764 5.2879243 0.92477626 -1.2027916 6.32682 13.46984 -4.495021 9.710865 7.0388355 11.731417 -4.4530606 -1.9138726 -2.3975594 -8.091774 -6.770005 4.186597 -6.1549172 4.0614805 5.1712837 -3.9404292 1.6830733 3.4723868 0.2782502 3.7912252 -0.6682178 1.221368 3.3056111 -12.142839 2.9324257 -2.363522 2.096084 -12.299802 7.590648 2.929621 1.187089 -4.340728 -6.917203 -0.60025036 3.058352 0.14583807 0.29145458 10.789913 2.5714908 8.623306 -5.8308744 -2.9425607 -2.2793133 4.591334 -1.9746149 -4.2435727 -0.1407745 9.789607 -0.4182034 2.1117575 -0.84961104 5.367692 2.7017658 -11.11417 -1.7463605 0.9706358 -1.4750899 2.7174692 -1.230339 5.3734593 10.780936 -9.785637 -0.58916914 -4.051791 -2.797891 13.059011 -3.3600888 -2.4048755 0.79972416 12.360223 9.260235 13.741834 -1.6741726 -16.78238 1.288533 8.443227 -14.686465 19.505672 10.028437 -2.5984619 11.3523445 4.4555235 2.316788 -13.237586 12.551181 19.243141 3.0280197 7.0342155 -2.6390276 17.499277 12.589836 -0.61951923 -2.911859 2.3023767 10.145149 15.277881 -13.347249 -3.666883 16.506546 -15.810314 2.1117165 9.339339 2.0554585 -18.560661 0.17809026 -0.06856687 2.1561313 13.421321 12.948497 14.234709 -6.352239 -8.4067545 1.666628 -13.758438 -6.25578 4.691837 -9.235781 19.070013 6.0521517 -9.055546 -1.4128481 5.304558 4.462372 9.859744 -6.7999706 -0.4253965 -3.5876753 10.211434 4.1233006 5.406573 0.3482564 -3.545541 0.94410735 -3.6546118 -3.9054623 7.084089 -2.4594793 0.6834259 -2.888411 -0.27066615 -3.7595127 9.691841 5.877173 1.1606705 -1.0196074 -5.4112005 2.6624556 0.59237117 -4.4986105 -2.4371321 -0.25802866 -2.1701126 -5.3566475 7.6766796 12.122826 3.2773957 3.8148935 1.146029 -4.1018662 8.74878 9.037642 0.2767452 2.8990211 -1.4848292 3.78179 -1.84943 6.120395 3.123089 5.663383 6.961243 -1.8796334 -1.7562081 -10.008584 -6.7765055 3.6202326 -7.605708 -6.3418484 -1.0714477 -3.6076539 3.1732168 -3.43112 -3.722631 6.4679747 -0.28358036 -2.0413077 -0.10654521 0.5008312 9.938794 -3.7940662 -2.3631387 -5.0205393 2.066625 -4.193701 -3.9193656 -4.9091167 8.155627 1.7213004 1.0878606 -2.7509196 -0.9129342 -0.99473417 6.130509 3.9530375 5.808909 -0.03427881 0.7113362 5.60137 -0.19299664 -14.388141 -4.9478784 -2.9947104 -4.5259423 -5.472678 -0.11229399 2.536006 1.6322935 -1.4288771 1.8217291 3.6141782 3.227559 -1.0189081 -0.13642712 5.2516265 8.141679 -2.019618 16.167662 5.1420264 3.7752604 -8.020387 2.0630846 5.081077 2.045304 -4.5440245 -5.251975 -1.0748248 7.271096 -9.331436 -1.5603908 -7.0642705 5.5764236 -2.1153977 7.923488 1.524475 9.233672 -4.091261 3.186029 -8.095939 -3.6140559 4.7039633 2.5801337 4.904116	9-ribosyl-trans-zeatin 5'-diphosphate(3-) is a organophosphate oxoanion that is ADP(3-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major structure at pH 7.3. It derives from an ADP(3-). It is a conjugate base of a 9-ribosyl-trans-zeatin 5'-diphosphate.
5280969	1.7119755 2.0789344 0.45390043 -2.9780536 -2.4579167 -4.463813 -2.3155625 1.1513969 -2.456875 2.5235367 5.3317018 -2.4998984 3.3928208 -0.19778189 0.8763021 -1.8407258 2.5955758 0.038381163 -4.8551903 2.442569 -0.67066216 -2.9031248 -0.27821064 -4.665649 -3.1674583 0.6037749 3.4253526 6.16993 -2.563751 -3.2896404 -1.65591 -0.9432362 -0.046589322 2.7324553 4.689184 3.0367794 1.492367 1.9962652 1.4570451 2.7618656 0.38913044 0.16242038 -0.499665 -1.1507231 -1.8969818 1.4008965 -0.3134468 -0.94703424 -1.7781023 0.105847195 2.972008 1.0103058 -0.30272672 1.7693769 0.49924716 0.46586785 -1.767006 2.0249696 1.0647254 -1.2059206 0.7257811 -0.79099786 0.46194032 2.8003664 -2.2013087 1.5446719 1.8173412 1.6568328 2.9164357 -2.3306468 3.322052 2.1497874 -3.8293397 -0.40577924 -2.1673827 -1.1920133 -5.0265093 2.429866 2.4850492 3.4421551 -2.5303385 -1.8228288 -0.5729422 3.3688889 1.313795 -1.9770328 -4.310795 -0.20171191 2.2813034 -0.66397226 -0.21612106 -0.219384 1.7393622 1.9805106 -0.9622627 -0.6344855 0.20469235 -2.160117 -2.558155 0.2575095 2.2135365 -1.3353883 -2.4208462 -1.8197405 -0.38754734 1.1866457 -1.2252562 -0.7068284 0.89676726 1.0122483 -0.47662464 -0.80376476 -4.3362923 -3.0318375 1.2780252 -0.7170832 -2.1834242 4.1538334 1.2022804 3.4963953 2.6794384 -1.498388 2.2922359 -1.5209689 1.7591255 -3.738872 3.4606245 3.4555955 -2.6543171 1.2380457 0.59367704 -2.190604 -4.1473303 1.7085025 2.3967218 -0.4913357 0.37136742 -1.4752904 5.2969975 2.3020737 1.00066 0.75764847 0.16230568 1.8311037 2.4866583 -6.960215 -2.7945268 2.5701807 -0.6495068 -0.80173314 -1.3914835 -0.6831024 -2.38458 0.9606823 1.7386369 -0.5308005 0.16443124 2.173001 3.6865888 -2.272743 -3.729287 2.3398924 1.8586029 -1.6341677 1.5230057 -1.1049917 2.8420222 4.166616 -1.9143728 -0.516385 -0.6906024 4.411894 0.28191805 1.5787857 -1.3603296 0.38893107 3.810129 1.4247763 -1.1338419 -1.2669724 1.8042673 -2.757978 -4.533958 -0.35129288 1.5774202 0.30686253 -3.7902422 0.07990701 -1.0205609 0.6807195 3.0435412 3.0208714 2.3208401 -0.8541181 1.3371167 2.691958 5.671623 -0.84349746 1.9934582 0.9199466 -1.1359818 0.62945676 0.9738108 1.7079915 -1.2526659 -1.7976284 2.0480134 -1.7937046 2.6225967 -1.0415863 -0.4973594 1.8047426 2.4920173 -1.9663858 3.4164274 -1.063693 -0.6082535 -2.7480247 1.5515689 0.20935142 0.14776574 3.8414373 -3.580448 2.3697445 -2.5585494 2.812938 -1.4918785 1.8275244 -0.35850352 1.8758811 0.919431 1.8917726 -0.6729705 -1.2508446 -0.4761696 -1.79554 0.5339619 -2.3080263 -3.3803875 -2.3557856 -1.3395232 -0.10555112 -0.6595408 -0.6470337 0.39003092 0.40340218 -1.8108095 0.559449 -2.0077431 1.1105487 2.1470752 1.2897605 -1.1471637 1.2581989 -0.27310932 -1.6726472 3.49658 -1.1364034 -0.012922309 -1.9657488 0.5332485 -2.5734308 -1.5579909 -1.5086943 -1.5457652 2.0239897 4.600934 0.112888865 0.95952404 -1.8178872 -1.0502102 -0.7867646 1.4875091 2.550258 -1.5528055 2.175077 -0.53847265 1.4138913 -0.6022088 -0.6008728 -4.3345604 3.9086688 -0.015093564 0.39066577 -0.7016173 1.1111834 0.2957514 -0.3800265 1.1923317 2.2613018 1.7765585 -0.3535369 -0.28198868 -0.5430762 -1.0049368 -0.9889468 0.32560563 0.13233872 2.272153 2.0882092	(2Z,4E)-4-hydroxymuconic semialdehyde is a muconic semialdehyde, an alpha,beta-unsaturated monocarboxylic acid and a 3-oxo aldehyde. It is a conjugate acid of a (2Z,4E)-4-hydroxymuconic semialdehyde(1-).
467784	-1.7482767 4.5408363 -5.5357404 -2.8417623 -4.119889 -3.5462952 -5.2428055 1.5097444 -0.23200253 0.68457884 6.505568 -9.469172 1.1824641 16.116934 4.8082423 -2.3219726 5.6403236 -0.11104007 -11.597712 4.1954627 -3.2447639 -4.557971 1.0234545 -4.19487 -0.6256606 -1.4436126 -1.7182891 10.834256 -3.0735483 -4.5103426 0.20498365 -1.4625124 2.9347262 6.143026 2.5430665 7.114579 -0.7954144 2.2183006 -0.20213029 -0.8871813 1.6815432 1.5383673 0.20742095 -9.510661 0.83547217 -3.8901417 8.0384 -4.4753327 2.6661937 4.272832 6.352804 -2.343742 3.1717012 6.334004 -1.1637707 0.2791347 -1.6133918 -6.0050893 -2.5933762 -1.6226366 -2.0694175 -1.2443376 -3.8909926 3.1698747 -3.4321065 -0.2184417 1.3994129 6.6716 -2.6132848 2.815062 1.6714209 1.4058326 -3.254292 -2.0887222 -1.9080007 -4.1306205 -5.3362484 9.368784 9.627743 10.649897 0.25154072 -3.1065445 0.791629 2.78074 0.09064369 -1.5288157 -0.50120336 -4.704206 9.29015 -4.490627 -4.3945727 -4.1812553 0.8124549 0.020383716 0.26195848 5.814425 2.3562462 3.1366537 -4.166662 0.98213565 -2.9227295 -9.29696 -6.936987 -1.8626841 4.0488234 -0.032238275 0.919535 -5.7594423 1.1571199 -0.199412 -4.3321195 -3.4096143 -5.8438306 -3.0840313 5.7495756 -2.0802593 2.8513536 -0.2706556 1.6469938 6.12897 4.07938 -0.5537876 -4.475497 -0.8419931 6.797014 -8.2750435 7.725049 2.5454714 -2.3962493 3.0029452 6.808474 0.3809112 -8.59108 -1.6098043 8.604083 3.6272423 -1.463116 -0.6939743 3.3431103 9.82647 -5.6392474 -1.5680325 -6.8913703 2.953608 6.5537906 -5.947503 -3.3683755 0.40278143 -5.504624 0.8598884 5.633637 -4.490675 -16.413616 4.0648003 -0.71760166 -1.2781883 4.324541 1.2864019 -1.0861983 -8.242272 -1.108652 2.0258832 -2.940207 -3.8606803 5.6076612 -2.9359543 6.0252934 6.0950804 -2.5740533 -3.9940248 -1.4509133 1.3559233 4.271556 -1.2841235 0.25670546 -4.068528 3.1196523 2.385535 -4.040678 0.66572094 5.3918896 -0.07028521 -5.080019 -3.5700262 1.5119631 -2.529101 -8.631016 7.050136 0.0639666 1.2997514 4.527763 1.354689 0.7965251 -2.9418268 -3.7870739 -3.5669808 2.516842 -3.346445 -0.37067705 -0.94459856 1.0181965 -7.04976 1.8003585 3.33806 -1.309417 3.8284688 -0.21050784 -3.9830492 6.700504 1.7977308 -1.0092113 8.385924 1.3061669 1.8953512 3.3313608 0.23443788 -0.2146303 5.2382846 -0.5195502 -1.8488721 1.6553097 -8.574756 -4.3849015 -1.7309871 -6.6452217 -2.0450165 8.379135 -3.2093763 1.8642565 -5.7454505 5.017351 10.742767 2.617795 -5.8258314 0.90954494 -0.17960775 -1.454941 -0.53588104 2.920139 -2.352833 -1.4908171 -4.4578156 -3.319095 -0.06969937 -1.3975381 -2.5825253 4.69943 0.21995205 -4.038445 -1.3356713 2.0874908 3.4584415 4.719833 -1.4289998 -3.0549827 -1.0204508 3.765826 -1.9511478 2.7383249 -5.6649537 -0.36574435 -4.913117 -6.601445 5.5567746 -5.6203675 3.1377468 0.9176659 0.6722148 -0.8952188 4.024043 3.1452286 -3.2317116 1.028885 8.670662 8.422685 -4.601651 5.381609 6.873176 2.5817175 -3.9468858 -11.278109 -6.0935206 -6.305016 7.786071 6.047739 -4.070709 1.7968228 1.6268606 5.91133 -0.46131086 0.44233528 3.3089845 8.0423 -4.692604 0.87558806 -5.9720893 2.0181751 0.74525666 -1.1290455 5.674125	Multiorthoquinone is a diterpenoid that is phenanthrene-3,4-dione substituted by a methoxy group at position 6, a methyl groups at positions 7 and 8 and an isopropyl group at position 2. A norabietane derivative, it is isolated from Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an aromatic ether, a diterpenoid, a member of phenanthrenes and a member of orthoquinones.
70678538	-2.9618237 5.89931 1.9540815 -0.09268809 0.6338213 -20.992529 2.4919598 0.3683579 10.185938 3.8003075 0.1841464 -5.7353864 -9.280208 5.0261617 5.603724 -3.4406161 3.3635426 -7.548351 -20.434494 10.481279 -8.063774 -12.970236 -8.478283 -5.3557568 -6.5026245 2.2434218 2.3048787 4.5462875 -0.87996924 -4.1038136 0.047022253 -0.12012443 3.1877124 10.515944 13.586779 2.4970937 -4.8593597 8.6542 2.6164136 0.51104915 -9.599614 3.1374328 -0.7125031 2.3804393 -4.121152 0.5162642 0.89520437 4.3438435 -2.7682486 18.706524 5.5673776 0.20238385 9.3638115 2.6577535 11.862478 3.2709522 -5.4665794 9.006858 -3.4463878 -2.643214 5.8693333 -6.3622985 1.4059458 3.705645 -7.9688315 0.5249169 4.351995 5.3899326 -0.41957515 -5.916425 2.612342 3.0935392 -8.1968775 2.5772867 -0.72561926 -8.362066 -15.261959 10.566644 1.8077352 4.406496 -6.3709874 -8.473816 -5.0393286 4.332134 4.5947013 -3.131205 4.500733 3.4760602 6.77774 -2.075594 -0.3999697 -2.0442827 -2.8849618 4.3836 -1.4618155 -3.7044759 9.417175 0.9590703 -0.7754538 -2.2934048 5.2736187 -0.7254316 -13.441268 0.6302482 9.426785 3.1585562 -3.5633004 1.1545498 1.9513512 3.0672503 -10.38435 5.408847 4.8810425 -2.8913794 11.457347 -8.513643 -2.608983 5.775982 8.231894 9.920294 9.304862 2.6515121 -10.660334 -6.986198 7.1191955 -14.522174 15.103393 5.989323 -11.486326 7.375269 0.24611743 3.5772 -9.143085 14.000564 18.587835 2.843239 6.19136 -4.2984624 13.8322735 11.612735 -7.4239655 -1.2947106 4.329819 3.7309933 20.245003 -5.9956503 -8.655849 13.613114 -9.690008 1.007508 9.150105 0.78976715 -5.364312 1.387351 0.23095067 5.3239713 16.745464 5.783605 15.638365 -3.9747822 -15.293741 1.0210065 -8.184819 1.2157134 4.7906966 -3.71857 24.8247 6.1192455 -10.712353 -2.4047947 7.6672506 9.041882 8.265654 -1.3937731 -2.7157633 1.9650655 12.565613 12.209246 -3.422805 -1.2036159 -8.769875 3.5637612 -10.339085 0.4097888 1.3826419 -1.2314749 2.905663 -7.0919466 4.150866 -0.69030565 7.9556327 5.5710735 4.796211 6.8290854 -0.24656346 4.848282 4.9875364 1.6341908 1.1554207 0.057625163 -0.75703454 -3.6158175 7.071949 13.373983 3.9789927 0.7851327 -1.0659096 2.1134176 1.5696491 8.573616 0.46056217 -0.94686824 -6.551958 -2.0710201 -1.5467069 6.734401 -2.148044 -1.3667984 2.8560505 -6.036067 -3.7298193 -2.3098245 -2.9719148 8.938812 -2.937123 -10.65946 -7.310071 4.3400373 4.072858 3.9640174 0.097462215 4.6234784 1.534052 3.3435311 -2.4077952 1.5422891 9.220084 -0.19620015 -12.207495 -5.459539 -3.5212562 -2.5020196 -3.1043746 -0.16466478 5.2314487 1.7767415 4.1114345 -6.848496 -3.6366477 -3.0347219 3.6559284 3.7098439 -5.6630945 6.0121427 4.2019663 7.1480284 1.6084276 -12.929506 -4.710914 3.7622354 -5.6779356 -5.5847154 3.473937 1.4198444 0.3505343 -5.0809493 6.576138 4.9407463 8.254557 0.07902174 1.050625 0.6100912 1.2638692 3.5447679 13.820081 11.370917 -1.1163784 -6.2317715 6.8753347 4.5934024 -1.2882304 -2.815593 2.759341 1.3304781 11.014748 -9.476406 -3.468423 -3.433991 12.3308115 3.9814107 7.411534 -8.244049 15.634142 -2.0256426 1.3656139 -13.32432 -2.0061424 -4.3103523 9.666742 3.2686305	Heparosan-N-sulfate D-glucuronic acid is a heparan sulfate composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages. It has a role as a mouse metabolite. It is a member of heparan sulfates, a member of glucuronic acids and a D-glucopyranuronic acid. It is a conjugate acid of a heparosan-N-sulfate D-glucuronate.
25245391	5.753825 3.8926964 -3.590527 -2.2572424 -3.4245086 -0.5388018 -6.7276497 1.4464666 -1.6470952 7.205353 2.764782 -2.00299 2.8540611 11.221172 2.0596788 -0.20683923 7.2902617 -2.0814788 -2.736201 5.3525953 -4.539922 -4.6696544 -7.418836 -2.1795478 -4.7689486 0.75768626 1.3455117 10.432793 -0.6202351 -3.1661682 -0.1570837 0.32024026 -0.77961254 3.7913299 6.7119846 0.8185872 1.8149309 2.7866347 -3.1564548 1.1600819 -2.3076866 1.4604344 9.612351 1.1050702 0.37825537 -2.9071572 3.7685485 -4.3941336 -1.6377661 2.0789247 5.2749166 -3.5894203 3.4034429 -0.3280556 1.7229438 3.4257016 -0.53144294 2.0525718 -0.21675569 1.1706125 3.1308115 -2.6941347 -3.075118 5.2353153 -1.8332177 1.0542482 -1.050842 2.1293538 2.0494099 -1.6224234 1.5437273 4.0179434 -1.9973192 -3.613931 1.5914418 -2.8227868 -2.720463 4.683492 5.019261 3.9223835 -3.4585934 -1.5202558 2.628457 4.9218674 2.0842943 -4.2310905 1.4829625 -4.442479 9.218155 -3.7616844 -0.45366865 1.0778921 -0.5588793 3.0909414 -2.4939663 2.5040944 -1.0833334 -1.0577259 -3.6067631 -0.34057194 1.2785547 -7.865151 -5.470799 -1.1312678 2.508207 0.6444754 -4.3144293 -4.577185 -0.6380226 2.1570902 -3.2693496 0.40969434 -0.5067074 0.84445155 2.013336 -3.5009336 0.89861405 -0.31550854 4.2101917 4.0575266 1.8675284 0.96599543 0.47322994 -2.0434515 4.569641 -7.7352953 5.3967967 0.8517785 -2.1021101 4.954336 4.417587 2.026145 -8.442441 1.5399119 5.592901 1.8119614 1.8805114 1.9252095 4.952804 5.7374372 -2.4244332 -0.5130619 -1.4161961 4.3801203 0.342878 -5.4289474 -1.5022894 2.3808455 -5.106955 1.0516694 -3.5863554 -2.544699 -5.0381856 1.977416 3.3043594 -3.1800873 2.3177612 3.7510297 1.8743033 -2.746291 -4.001899 2.1273787 -3.4656837 -3.3564987 -3.906322 -1.7470462 -0.24730685 2.015013 -1.4777616 -1.7893684 -2.1314783 0.9760501 0.9464779 1.4311057 -0.8082201 -1.3231045 -1.1254522 4.0419164 1.035897 1.8493416 3.2573926 3.6634955 -1.6431865 -1.3262471 3.6089625 -2.5321255 -5.2485685 0.73326117 -0.42252576 2.1261632 4.6527114 3.3860075 2.909669 -2.6835775 -1.6700889 0.3924951 2.77078 -1.3848482 1.6756105 2.6721346 1.812809 -3.1974683 4.113661 3.9713387 0.0801782 2.2288454 2.2427993 -1.7851139 2.4189153 4.593076 0.9232888 1.6585374 -1.5667393 -1.3442221 1.5534599 0.41285273 0.30617106 -2.5235944 -0.41670835 -1.7317377 2.8875086 0.18684328 -2.942687 0.4397512 -1.7961932 -3.0313194 -0.20159805 0.072820276 -1.2080075 0.9283549 -0.22447965 -0.5766766 5.313904 -4.546284 3.6289184 2.4826071 0.81405944 -0.34256518 1.3965126 -4.5604067 -3.0303206 -1.9830362 -1.8908143 -0.6913842 -3.9303188 -0.9331621 0.5219208 3.1708946 -1.8310753 -2.9703953 -0.39430818 3.8081205 2.163813 0.7369816 0.36882216 2.5393255 5.460078 -3.5894942 2.2083435 -0.9634515 -4.587335 1.3090415 -5.171936 -3.7038434 -7.763099 -2.0676281 1.9920362 -1.129885 1.398581 1.7979248 -2.4576037 0.61164534 -1.5926834 4.5874104 0.14535862 -7.232358 0.86811477 1.3956835 -0.92786276 -4.0667405 -9.048976 -0.6430682 -3.0702605 1.4611727 0.14497584 -6.2476296 -4.6929016 -0.121146575 2.3065486 2.977163 0.032757863 0.014547115 5.6132574 1.4458314 -2.9626856 -6.3834734 1.7424847 -0.7204338 -1.7446007 4.0855174	Germacra-1(10),4,11(13)-trien-12-al is a sesquiterpenoid resulting formally from germacrane by oxidation at C(12) together with dehydrogenation across the C(1)-C(10), C(4)-C(5) and C(11)-C(13) bonds. It derives from a hydride of a germacrene A.
656631	-2.1010265 4.3760905 -1.9295924 -1.5683696 2.6883194 -7.6221323 -8.267938 4.600657 -4.8763614 3.8667219 5.775486 -7.754262 0.3913517 10.309596 4.8750405 -3.1689606 4.4575777 2.8755023 -7.5772696 5.8741193 -7.8763304 -0.0049960017 -3.6678748 -8.197765 -0.15430686 -0.71404237 -0.32906437 10.275867 -6.482321 -3.613892 -2.903014 -1.7318659 2.2048273 3.6206913 0.991069 3.4594114 3.2477708 4.1664577 -2.7738144 0.088798344 -3.0241067 0.38528383 5.63252 -1.385903 -4.5648165 -2.729081 9.826679 -3.9919214 -1.0263993 4.349563 5.6062384 0.5397677 4.2118473 2.940228 -4.8705034 -1.4892658 -4.5193324 -3.849381 -6.886656 -1.9258355 -0.21517202 -0.16636014 -1.7980016 3.238354 -1.8657621 2.0638332 -3.9619827 0.11855967 1.19801 1.5775405 -0.44043723 2.3854074 -1.5076237 -0.56767493 -1.0455695 -2.979427 -4.651939 10.105287 7.8198457 10.475128 2.95014 -3.032866 0.83783925 3.9316173 -2.5501566 -1.8317647 2.8685684 -2.9358695 10.310912 -3.4790335 -0.6563807 -4.1832433 -1.913723 1.0678213 -1.2279545 3.4099898 -1.1145514 -0.93721575 -8.66468 1.6508571 -5.4062176 -3.3976624 -9.1119585 -0.85519725 5.360241 1.8390247 2.0064983 -7.9326496 0.32227892 5.14906 -4.071519 -4.5437927 -4.2246766 -3.3814592 9.4602165 -6.1235495 6.3964458 2.179487 1.7980165 10.957065 2.440435 -0.42635483 -7.3930473 -1.3097901 10.673539 -9.182693 7.80797 5.013482 2.6150658 5.0093436 9.385423 -1.5688144 -9.581084 4.9834423 8.435191 2.7360415 0.7105402 -6.284376 2.9583383 8.514598 -6.133754 0.17007172 2.1565688 4.934385 11.945453 -4.8770638 -3.8819048 4.843223 -7.951139 3.757236 9.652853 -5.4818234 -11.353283 -0.37050563 -2.3927667 -1.2214808 4.4415674 0.4241925 4.7592654 -7.4337296 -2.6883764 0.36994368 -8.797044 -4.0487485 3.9380455 -6.2526884 9.848084 3.9748504 -3.380147 -4.017314 -1.2303737 -0.38972044 7.935596 -2.0320709 2.7105198 -3.6000805 3.3245416 3.2793727 -8.06312 -1.7007011 10.706339 2.1379147 -4.776239 -1.8315006 7.928528 -0.84833086 -5.4674215 4.7314777 -2.3650978 1.5148695 11.933497 -0.070294976 1.206429 -2.0489051 -6.0868096 -0.36565876 3.3229709 0.40905634 -0.687087 -0.14325225 2.5429122 -13.09808 4.4725323 2.8322413 1.5359173 4.3059726 2.1708775 -2.0116422 5.231912 6.971014 -2.264193 7.2061 1.2971786 0.89645046 7.0352445 1.3096497 -2.5418885 -0.33389375 -4.686386 -3.7897854 3.562549 -9.767693 -7.9761167 -4.7448406 -8.085738 -1.9604533 4.4317284 -3.405376 1.8284552 -2.191487 -1.0671682 7.567514 3.2611458 -1.0707872 -1.4704905 0.82624775 0.38136363 1.2907618 0.75640464 0.15651469 0.85722923 -8.065515 -5.7671337 -0.14275348 -2.8808293 -2.7590368 5.7852316 0.8408339 -6.094481 3.3577986 4.1534476 8.201693 5.8801637 -1.2902989 -8.61564 0.8189869 5.0973835 -8.203107 0.8281399 -8.512591 -1.1598575 -3.1797836 -7.3205543 3.008182 -8.851003 -2.8449266 -1.6117795 1.75272 2.9356706 6.5682254 1.8036354 -4.0044527 -0.52213633 12.214581 13.61102 -6.370578 2.073571 3.5284095 -1.85974 -4.844124 -10.406387 -8.904891 -8.962727 6.9800143 6.7514243 -7.3118205 5.006299 -0.66409045 8.642492 -0.52452517 4.492656 -0.42479327 10.2768545 -2.9083476 1.7807324 -4.629009 0.6720081 0.24866033 1.9045402 5.8551188	Eletriptan hydrobromide is a hydrobromide. It has a role as a serotonergic agonist, a vasoconstrictor agent and a non-steroidal anti-inflammatory drug. It contains an eletriptan(1+).
11966121	5.736338 20.129356 2.6578403 -12.926642 6.1229687 -27.940649 -1.9244347 17.731577 2.9443846 14.083945 14.382197 -23.529526 -1.2053229 11.218227 4.3346734 -10.527665 4.4625764 -2.9979992 -36.72845 15.391588 -26.054806 -20.154919 -21.889004 -21.934093 -19.70348 8.149141 5.5104966 25.969131 -10.701494 -17.108208 0.9452543 -2.007951 -0.0029605925 19.83494 25.148746 11.273549 0.83261186 20.691755 -4.0016637 6.3328495 -11.095617 -2.7842414 -6.589146 -10.406556 -26.723257 -1.432679 7.0811834 2.9229958 -0.83520114 15.784972 22.153374 -0.30168223 13.012276 13.346177 20.241081 -8.030665 5.3392944 -0.90461355 -7.790525 -15.84454 2.0491447 -19.885695 16.483885 25.01311 -5.513954 1.946884 8.940734 2.825116 5.8263984 3.0146468 -0.3826127 10.337009 -27.005762 10.576275 -3.3773685 2.5658267 -20.356947 14.491441 7.2560296 10.659379 -13.221344 -6.4553475 -1.7438971 13.22114 4.0432844 -6.4016504 16.308775 7.0044603 25.9965 -11.684003 -5.7459145 -0.90297705 8.226557 2.463056 -6.155978 3.597101 12.160672 -0.3938458 4.9623566 6.9148936 11.495618 11.859357 -13.882591 -3.5917697 -3.7309635 -0.87699914 -2.0178838 2.3280942 5.9465737 26.852747 -21.501091 -6.4964566 -18.223137 -2.249435 12.747525 -4.37352 -2.2749574 5.3635297 15.459685 19.948753 21.388916 2.7469165 -28.073698 2.081081 9.458131 -27.445967 34.378033 23.030575 -6.0517244 19.800303 22.326138 -2.2163124 -22.833559 21.394808 27.639868 -2.367268 6.2602677 3.3681028 36.435944 13.517423 -6.745461 -5.464049 3.4400208 19.786627 30.4243 -32.194492 -8.534438 28.340418 -27.68763 4.595683 14.628815 -2.370772 -30.541277 9.671145 -6.42806 2.9396808 21.577255 25.591 28.778675 -11.798663 -17.114548 2.422106 -23.961647 -16.146067 7.8365436 -11.434335 33.74039 15.382913 -17.665207 -1.6899488 6.461494 18.795282 9.835319 -4.4230266 -1.6299257 -11.171516 30.240786 14.801265 -11.54287 -15.661523 4.7724643 -2.2189767 -7.9049354 0.17899248 20.189913 5.474699 -3.2729936 -0.9735797 5.9189568 5.8724117 17.836884 19.806175 0.691494 -9.041379 -4.421695 6.3901367 2.7704597 -0.40997788 -0.24376181 -0.68990093 -9.864916 -9.219067 14.982999 20.324959 2.8517172 0.0031617656 4.3269506 -4.2838297 14.791257 14.062173 4.4302263 1.9885324 -2.3107946 0.6228555 -1.7741365 12.741588 -7.3349757 9.812796 16.604736 -2.4850645 -6.0322905 -7.997081 -10.966777 9.682911 -26.309065 -9.224652 -9.57442 4.4344835 -2.3048823 3.6755948 1.464815 13.687251 -10.757542 -8.847184 4.6906567 0.8110868 22.249886 -4.3605976 -4.1243114 -6.084069 2.3998773 2.8794181 1.607892 -6.9902062 15.095819 0.11311167 -0.7121001 -11.263462 -7.400039 -1.2862463 17.126627 8.246226 6.299141 3.7370954 -3.8203614 6.4147186 6.735399 -21.52339 -6.7801356 -0.0357206 -2.399819 -10.449552 -5.867762 -1.9152167 11.093349 0.1628388 11.053301 2.4162104 11.977778 -8.051888 -0.77817166 0.96843517 11.886167 -1.8804066 27.402145 7.267006 -2.0010662 -11.302378 1.9659501 -0.6675137 -4.249755 -4.8338637 -9.410484 2.971864 17.669365 -9.08246 -3.117011 -6.8827114 12.254468 -3.6067257 19.142187 -1.0847007 18.787748 -11.141763 -0.642136 -26.209158 -2.007613 9.118002 7.184525 9.884461	Phytanoyl-CoA is the S-phytanoyl derivative of coenzyme A. It derives from a coenzyme A and a phytanic acid. It is a conjugate acid of a phytanoyl-CoA(4-).
86289636	-4.468819 11.1042795 3.0116305 -2.0236368 -1.9582133 -31.219849 3.0462396 -1.9525347 19.138748 7.0380025 0.20058975 -5.525336 -14.742066 12.289764 8.483486 -2.9192898 10.108151 -13.347449 -39.443344 15.939795 -8.602143 -26.159634 -16.172186 -6.1718864 -15.298756 1.7744324 2.757051 12.66257 3.3636959 -11.31169 4.5837297 -3.8110175 2.2947817 13.666789 28.061495 -0.90499634 -7.487614 16.897837 3.1806688 -0.2184459 -15.746529 10.543718 -3.4189246 -2.1719224 -4.634509 -3.5996132 -2.4555864 9.416167 0.47427252 33.07653 12.83051 -5.9399085 15.895388 1.9152889 26.24415 1.2712142 -7.3064485 14.748351 -7.030819 -1.3035558 6.792743 -10.39128 1.0366566 11.339556 -11.77611 2.3211234 9.110418 6.459148 1.6770921 -11.112098 0.6909047 6.7979803 -21.007126 8.331332 -0.26028326 -10.575602 -31.047956 17.72426 0.968026 6.996855 -19.867989 -9.986495 -8.018272 7.0841346 9.394609 -5.7941585 11.91198 1.7850752 13.659014 -6.036727 -4.974201 0.1293234 -1.0249825 7.0334387 -5.1403794 -6.3558683 15.110546 3.576236 3.998199 -8.410913 16.058994 -5.165471 -20.481478 -0.94027215 14.0634165 7.084949 -3.235967 -3.4995825 0.5292077 9.532368 -12.126569 9.0971365 2.9651186 -2.2267888 22.57347 -14.475316 -4.046741 10.4910755 16.418661 11.620141 12.363429 5.0384674 -12.793311 -7.028386 9.977987 -33.338932 28.744473 13.212882 -19.453844 14.168376 0.9448558 5.56425 -22.938753 28.058472 33.698784 7.9711757 6.5840735 -4.457249 24.886778 23.92277 -11.919586 -2.19157 1.1663802 5.689612 32.14944 -13.693673 -11.302962 24.516224 -20.415253 1.6712099 11.185051 7.1072183 -16.269897 7.3732004 0.39634177 6.865278 28.279184 14.375129 31.143206 -9.536612 -30.790882 3.9962585 -12.246929 -1.5420785 7.2436733 -4.129969 43.098633 15.928353 -21.682539 -0.4189409 15.538006 21.937073 10.20139 2.0810208 -5.886577 -0.38709903 18.594551 21.768816 -5.9493303 -4.4256215 -16.155186 3.056171 -17.823307 0.2143304 -0.18284105 -6.6907763 -0.05407305 -8.891765 4.7403145 -1.2794967 10.220005 10.187139 6.5028796 9.859756 5.3844604 6.9860463 5.1366343 1.4128518 3.56221 4.7436624 -0.52539843 -2.5816598 8.102197 23.193443 7.1414223 0.0153466305 -2.075778 2.8127341 0.51597416 12.422066 2.8320708 -6.3545666 -11.318352 -7.711138 -7.869112 14.497421 -1.4495962 -0.1897229 6.538814 -6.1772375 -3.2136276 0.10643563 -2.3543136 14.187302 -7.5291615 -13.413982 -15.035568 6.2929006 7.3003216 7.82026 1.8135607 5.765617 3.7571084 0.39993942 -3.647969 3.927129 16.27254 -2.4357085 -22.414803 -11.218219 -5.0714917 1.0915552 -1.9684703 -3.0782292 12.091811 2.6163652 4.533148 -10.071213 -4.309701 -7.1407757 6.165835 5.3243637 -10.520389 10.769713 8.184541 13.366735 -0.30803794 -21.105337 -7.5175233 8.384131 -12.019119 -7.4473286 1.5183637 -3.9146793 1.7108715 -3.1224253 7.8923316 8.828786 15.634821 -3.016118 1.5456573 -3.4176602 3.2122161 3.559008 21.554453 17.00042 -4.53932 -10.256207 10.645939 10.328288 -3.6995418 -4.4648147 3.6787477 3.4570525 13.030543 -13.12129 -7.9417253 -8.618364 18.849169 5.4859905 8.610304 -9.785494 27.302706 -4.7850256 4.641791 -25.407246 -4.9339185 -7.5405426 10.769004 5.914273	S. flexneri serotype Y O-polysaccharide (O factor 9-positive) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by addition of acetyl groups to 40% of the O-6 positions of the GlcNAc residue and to either O-3 or O-4 of many of the Rha(III) residues (30% to O-3; 20% to O-4). The structure provided is representative of that in Shigella flexneri serotype Y and shows the most common repeating unit. It has a role as an antigen.
86289834	0.2730061 3.2613347 -0.27384454 -5.0814476 0.038349167 -5.027751 -0.779441 3.777525 -3.2759352 1.7709392 2.0038688 -7.6775966 -0.8375647 -1.2082886 -1.2267432 -2.0624995 -1.4832199 1.4075687 -7.27428 1.4179475 -5.07474 -4.6257854 -0.48038077 -8.83051 -2.32379 3.8416414 1.365873 6.006968 -3.7739697 -4.1988845 0.72573584 -3.2965155 -1.4420625 5.044959 4.715521 5.193837 -3.3895497 8.379365 -2.7203486 5.338621 -2.5828857 -3.9992287 -1.0052733 -1.2340074 -7.313457 -0.06444002 -1.4295973 2.469396 -0.26291987 6.1439314 4.421069 2.8776636 3.3192618 3.4078074 3.0684488 -3.436751 2.5235791 0.48907173 0.80302227 -3.0957546 -0.7550278 -8.604036 3.324558 8.464234 2.2147377 0.41857046 1.724146 -0.42379314 1.0321093 -0.6155511 0.7813672 1.3434495 -3.9810133 3.8626645 -2.3769817 -0.079493806 -1.3190608 3.9614038 1.5020921 2.636561 -5.679475 -1.6890864 0.3277229 4.4588556 2.4342222 -3.3592002 2.6247966 2.7054186 8.650825 -2.5818827 0.10665582 2.5883665 2.4019778 -0.20274806 0.67184246 1.179623 -0.48217303 -0.48115885 1.1511086 3.8347309 3.8880765 2.0842254 -4.3217363 -2.955058 -3.7670987 2.2188177 -2.148101 3.0640054 0.75861156 5.318842 -3.7390926 1.1442505 -5.9043083 -0.83694494 0.8635752 -1.7686783 -0.8778839 3.876365 3.189374 6.2031403 5.6280694 3.3181367 -5.380983 -0.36592904 0.7961894 -7.083429 5.276592 8.043937 -2.2687068 2.0171103 7.934049 -3.141564 -3.8628063 2.250646 4.4316497 -2.96278 0.91465086 2.166816 10.72534 -1.5059923 -5.2466335 -0.055925854 -0.67748046 4.463786 7.598454 -10.4372425 -2.8290915 5.717684 -4.6046753 1.4654195 1.6705425 -1.4056085 -6.479225 3.139447 -2.0952518 2.0049276 5.2695327 7.034109 8.446623 -0.442062 -6.47695 1.5371592 -2.575382 -5.480837 3.5942523 -0.39012265 6.1524105 4.588721 -2.4388962 3.916247 1.1043907 6.4612174 0.33933994 0.25594008 -2.1949804 -0.6548889 9.326193 4.8967075 -8.076596 -9.745584 1.3950195 -0.5361331 -4.818091 1.4043403 5.1574426 3.5057492 -2.7604954 1.1814423 4.6015363 6.6667795 3.2748246 8.721618 -1.8669099 -1.123224 -0.391341 1.3695202 1.9422947 4.2205515 3.109202 0.19543275 -4.347787 0.1161226 2.31241 3.2592523 1.4690167 -4.992423 1.0098355 -0.28651893 1.7837467 1.32136 -0.009186298 -0.1593298 1.8143276 -4.763921 0.11974329 -0.63310456 -5.105008 -0.9899081 5.758254 -3.0103369 -2.310366 3.8603032 -2.3516545 4.0369444 -12.156011 0.8435729 -3.5624466 2.7233937 -4.6882935 5.488972 0.67748874 2.183485 -3.7443652 -3.3472662 2.3079157 -0.93466353 6.6942754 0.42186856 -3.523954 -0.70040023 -1.0381151 -0.8830641 1.9990098 -1.6392611 4.7198052 1.2940927 -0.4946183 -1.898279 -3.8410013 2.891636 5.3366365 0.48769337 -1.2931648 3.1037352 -0.59472966 -2.155146 5.303256 -4.290278 -3.3703892 -0.7336112 1.2282672 -4.5018435 0.10069367 -2.1426451 2.9239461 1.6035665 2.2302463 -4.0875797 5.064594 -2.9566913 -2.061912 -2.3308206 -0.20678526 1.8065643 3.5823984 6.2208576 -2.5107274 -2.9474988 2.7548532 -3.179864 -4.886203 0.09258042 -0.25832668 -0.4865439 6.1627116 1.1301479 -0.29696134 0.4842825 4.52283 2.0718205 5.568316 0.81081504 5.176025 -2.9954875 -0.07919094 -8.005404 2.2780502 -0.16129532 3.6221645 4.09826	(3R,13R)-3,13-dihydroxymyristic acid is an (omega-1)-hydroxy fatty acid that is (13R)-13-hydroxymyristic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (13R)-13-hydroxymyristic acid.
5280940	3.3854573 9.932245 -0.19436836 -3.7536194 -2.72557 -7.8760085 -5.3914857 1.1827385 -5.3230686 7.431028 7.2225723 -4.9038124 0.2494429 6.036773 2.8137958 0.19677036 7.016788 2.4892268 -14.509933 6.2314 -3.6036177 -6.8890767 -2.383118 -7.70288 -7.2967215 6.701022 4.096156 12.269092 -1.8377423 -5.332821 0.030576728 -4.7850776 -2.0372608 7.012679 14.43761 5.257377 -0.77406025 7.4298043 -2.6883352 2.5838885 -2.3558252 -3.8965325 1.4217992 0.6119954 -7.8449445 1.011264 0.24567208 2.8259635 -1.7358458 6.908191 7.0416846 1.8978667 7.489577 3.5342457 3.9423056 -2.862464 -1.5658724 3.6077359 -0.14374578 -4.6471434 2.1660602 -8.277193 0.14984319 10.938621 0.24889106 -2.8371663 2.897743 1.6255627 3.0767167 -9.932461 3.252005 2.55171 -6.0465713 1.2187184 1.3389156 0.78076136 -6.4561796 8.964039 3.4333775 1.2994345 -4.507728 -1.7247115 2.824332 8.033462 2.5422144 -3.223747 0.08705655 -1.6203018 9.436174 -6.9975657 2.731066 1.6565212 6.5571017 -1.7186514 -2.319588 1.7561234 -0.7947338 0.53939027 -0.2828139 -1.0496314 4.978785 -1.2134594 -6.946133 -2.7514312 -0.09760224 5.079292 -4.167056 1.7365966 2.2580006 6.9443913 -6.5793037 -1.1197795 -6.805602 -4.299466 2.5619397 -2.0181181 -5.952595 7.4869313 6.0640144 7.2694664 9.370526 1.2112489 -0.8687838 0.66675395 8.353987 -16.151033 9.477386 11.037294 -8.614662 8.217596 7.378232 -2.5798388 -7.127422 2.7891276 10.3030615 -2.7459552 4.104777 0.9739868 11.49725 5.5672383 -1.8903439 0.35168245 2.4438608 6.2013893 9.160749 -10.724108 -4.655326 9.226028 -8.512237 0.25089133 0.59140795 -1.3238243 -11.66565 2.4192517 -1.4334034 1.0700158 4.722858 9.00129 13.290742 -5.1962123 -12.960324 4.4670167 -2.0081053 -4.4645514 3.9539323 -0.18164809 7.931496 8.558388 -5.3422275 3.205453 -0.16447237 8.362229 1.1415892 1.8402538 -1.1919854 1.6199313 11.166916 6.118994 -4.3750668 -1.9893472 -0.047839716 1.8771081 -8.79573 0.8584681 6.4539933 1.2889457 -2.8515065 -4.9753613 4.156277 5.654613 4.555185 9.53121 1.8078579 -2.9882102 2.5885139 7.6370835 6.464001 3.5008724 5.096834 2.8229675 2.4825602 1.4467424 3.1159184 1.7658412 4.509184 -2.9131434 0.43321532 -5.967243 3.0177255 -1.1186204 1.5504687 2.8341892 3.7690735 -7.8838778 3.3110106 0.011085629 0.22611424 -6.1589575 3.7083874 -4.990358 -1.2311486 4.324737 -3.6326792 5.950931 -11.733748 0.3084877 -9.042221 1.7315059 -3.2181056 4.1189785 5.5368733 0.03603162 0.80395716 -2.483484 1.7297469 -0.9538899 9.1114 -2.1231422 -7.6717806 -7.925789 -3.7117546 -2.151347 0.4235618 -2.2512054 3.1657407 2.923134 -3.516937 -1.0097207 -4.190324 5.319336 8.818788 2.2006176 -3.1404154 4.1804113 4.9621453 -3.0282822 9.378437 -3.9384546 -9.100461 -2.5832605 1.6914754 -4.633809 -4.1434245 -3.2892065 0.8639909 1.7641978 8.362793 -3.8279655 8.000389 -2.4679146 -4.351677 -0.08134472 -0.44980773 0.22292843 2.8246949 10.8806305 -1.0258592 -1.6424936 4.8651013 -4.350328 -5.715669 3.920069 -0.2534039 1.793271 5.961969 1.0820094 -2.9878283 -3.4045231 8.301516 5.556643 2.6692848 -2.4015956 9.119797 -2.3733432 1.1035804 -5.7174873 2.4108176 0.04516889 3.453563 2.6755874	Prostaglandin F3alpha is a prostaglandin Falpha that is prosta-5,13,17-trien-1-oic acid carrying three hydroxy substituents at positions 9alpha, 11alpha and 15. It is a conjugate acid of a prostaglandin F3alpha(1-).
136086707	-4.423017 4.1180544 -6.665265 -3.522992 -2.2563946 -10.834268 -6.7686334 4.6201878 4.889283 1.0987425 12.161153 -14.704092 -1.5700743 24.775875 12.543076 -0.8735373 15.425852 -0.6663676 -25.2956 7.6215496 -5.3299828 -14.600999 1.4033521 -6.747957 4.3215485 -0.8534715 -0.6682699 16.463207 -4.5957575 -5.2247767 -0.39486188 -2.4988415 7.9310246 8.945472 4.9696813 6.613442 -0.5547497 5.1902866 1.7586043 -4.390123 -0.9178872 2.2390525 -3.482564 -16.131762 5.245775 -3.804616 13.893929 -6.4405255 6.8748646 15.127505 8.941582 -2.5628405 6.588774 8.755682 -1.0068932 5.400108 -12.904318 -6.936238 -5.870729 -2.9435282 -3.931585 -4.233975 -3.7920756 3.2337244 -4.1955175 -2.8591878 4.151918 11.4274645 -2.9370377 7.510194 6.0922136 -5.3997984 -4.4843073 -0.9570123 -4.22015 -10.027716 -12.810136 19.629631 16.734241 16.154694 -1.0246588 -7.527501 -0.15930715 2.0942304 1.949957 -1.6442318 -0.97346926 -7.0168858 15.629726 -7.937204 -4.1319327 -6.8080044 -1.8000946 -0.65579355 2.1810424 5.14465 3.4170034 4.8010855 -6.347811 0.18661709 1.6517478 -17.883476 -15.446637 -0.9731898 10.505402 2.3671968 -0.025330685 -6.4423857 2.7041485 -5.7429347 -9.374644 -0.04322192 -3.424732 -2.3446538 14.311192 -8.952469 1.2247753 -4.8211226 6.4285283 14.856201 9.1129055 2.37418 -9.947923 -5.6242 13.4869 -12.433049 11.941358 6.2070694 -11.550361 6.4502654 5.419363 3.008482 -16.20055 1.6496611 21.402897 10.435891 -2.1968203 -5.447003 8.785631 19.574327 -7.852259 -7.142846 -6.694437 9.909894 15.218836 -8.363411 -3.7994502 2.471743 -14.520253 -0.67324513 13.102047 -3.9909523 -30.17874 6.468467 -7.272435 2.2250311 13.743529 3.5642903 -2.441238 -14.847782 -6.788869 4.020086 -2.5135891 -6.6954293 15.168462 -7.2132545 20.169207 10.374469 -5.6915717 -9.969638 -2.0843627 6.946494 10.411124 -4.1187367 -1.5635443 -1.882612 5.923103 3.47155 -3.9503639 7.705901 5.3166366 -4.5685196 -15.569645 -6.9227924 3.9605553 -8.386575 -10.472553 8.463906 1.7454164 3.7779949 7.230628 1.1184616 0.6628606 2.8346243 -10.934607 -2.166072 5.1826887 -6.7924194 -3.1370823 -2.4140081 3.3920412 -13.9650545 3.6383963 8.032799 -3.5607271 0.17145382 -1.883699 -4.8861866 8.106415 2.3090303 -2.814827 11.556118 -0.7615583 -2.4693658 4.663322 1.9807496 1.1146383 9.4297905 -3.9887037 -5.4593544 1.5133626 -14.366763 -6.7719007 -1.8121907 -9.245478 -6.347607 11.114005 -7.1436663 5.0793204 -10.438715 9.738783 14.667776 5.461474 -3.5334504 -7.576033 -1.0214387 -2.172947 0.3011226 -0.053862296 -7.4963784 0.25729632 -11.648038 -11.22481 -0.49550045 5.0037346 -2.8526127 7.084011 1.0011548 -2.6600997 -1.4479777 5.009136 9.94181 4.831333 3.3111298 -5.450557 -1.7521803 6.550047 -11.335314 3.4513557 -10.467303 0.28848386 -10.932122 -10.099785 6.826812 -13.198513 4.040646 1.225164 0.38011205 3.0562825 9.351215 9.26882 -6.584806 0.57331 18.948578 14.713019 -3.700826 8.427605 9.583644 4.4774666 -3.6378918 -20.146933 -11.428632 -9.3053 11.741747 11.114171 -12.243437 2.7287576 0.60733485 16.225248 3.6897228 -0.81805986 -0.15259294 14.090954 -3.3060017 2.6649315 -9.503996 5.893069 -3.8370087 3.5256295 7.589509	Chaetochromin D is a biaryl that is 2,3-dihydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3'. It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a biaryl and a member of phenols.
70697842	3.6053748 13.517447 3.3770156 -2.4437807 -5.2517104 -28.394136 -5.22275 -3.8025346 19.666811 14.973215 8.407594 -12.959043 -15.654399 26.855274 12.792911 -2.3175967 21.90142 -14.18058 -42.60044 19.236912 -11.297075 -31.495874 -23.011326 -5.5502152 -24.84541 5.7164016 1.2387344 27.306261 3.0573459 -15.310723 5.6076407 2.29843 1.650449 17.578766 36.830322 -2.074565 -6.8191667 17.687319 -4.4528933 -3.7888906 -20.19937 10.69165 13.107667 -3.1285732 -4.793284 -4.1788177 1.0170045 4.2788024 -0.7437007 32.095486 16.056694 -14.0648575 19.281633 -0.39721632 23.117722 11.701155 -5.9627056 19.007929 -7.6471586 -3.3969944 13.402979 -17.313972 -4.1483893 24.328064 -12.879042 -5.77861 7.946783 9.168101 3.5381684 -15.552797 -6.725171 8.238619 -21.791613 5.803631 7.0846524 -12.886682 -23.864216 27.73375 2.4615831 8.356491 -16.324518 -9.587325 -6.7072396 12.271921 9.678638 -9.845454 14.48012 -5.445818 21.434607 -9.735606 2.663112 -2.734098 -2.3646 5.34663 -3.2371883 -1.0650011 10.706414 7.7446237 -3.039874 -10.420252 13.46712 -14.657238 -23.652182 1.5923383 19.16651 15.205485 -8.10546 -11.683264 -3.2440872 15.181325 -18.711409 13.043163 8.455462 -4.6935706 25.828165 -18.85189 -5.825448 4.6896152 20.849161 18.320274 16.700583 8.94881 -15.385482 -6.4909687 17.249214 -42.05878 31.854391 11.890804 -22.389278 20.041533 1.4069278 5.132206 -26.381027 23.5307 37.323856 11.896821 12.005452 0.7552381 28.28815 28.301132 -18.429932 0.29611456 4.564245 9.306667 29.279888 -18.532766 -17.521122 25.231573 -23.401451 2.9457622 5.232375 1.7687023 -19.832724 8.694225 5.754859 6.2567377 26.593573 18.712746 33.391697 -12.422406 -30.01497 5.558276 -15.398841 -5.902525 -6.786744 -2.4552886 45.46257 14.341477 -21.016144 -4.0143237 14.262924 22.718622 8.793366 -0.478236 -7.4287324 -2.5141273 13.236364 23.150566 -4.915557 1.5550519 -19.17857 9.892707 -21.857025 -2.48139 9.241132 -5.429767 -3.7114904 -9.170598 5.9751687 -0.4571587 15.156081 13.455168 8.199437 1.2295418 8.643903 9.452617 9.975459 -1.8224256 5.4813104 8.6276 6.5044355 1.7161617 13.302227 27.542467 11.69037 4.8795733 2.0682166 -0.9257268 1.8386294 16.32261 1.913972 -4.8735194 -19.730736 -15.564198 -4.546798 13.173485 1.435914 -1.562434 5.2726183 -5.5418043 3.8508625 -8.9451 -5.242823 10.845393 -2.6202288 -21.650433 -16.693617 5.1913033 9.400803 12.951269 -0.27757204 4.2305756 9.807878 -2.8746383 -0.22152995 5.6790743 18.698214 -1.2235811 -21.19965 -20.508837 -11.574718 -1.6742278 -6.6729226 0.5400889 3.600358 2.5769403 0.9402488 -2.3815377 -6.925177 -10.720312 4.1341662 5.635909 -10.540205 8.791344 10.240568 22.247387 5.066582 -24.033308 -5.890271 6.262764 -20.202696 -3.4741738 -4.687129 -1.2994815 -2.9339538 -10.247406 11.553656 4.4800467 16.752367 -4.0609465 0.31048113 -3.1770282 -3.1003618 11.214308 26.954197 15.1142 -3.8750558 -5.736818 7.041018 1.3483549 -12.628178 -6.7662563 1.3160053 2.1513867 10.513964 -18.061344 -21.850946 -6.9892445 26.789726 10.332944 9.276838 -7.718656 37.79881 1.3918653 -0.121578634 -31.102089 -1.7479116 -8.512361 10.732618 11.837936	Sapinmusaponin R is a triterpenoid saponin isolated from Sapindus mukorossi and has been shown to exhibit inhibitory activity against platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a trisaccharide derivative, a member of oxolanes, a triterpenoid saponin and a tirucallane triterpenoid.
13870433	6.0514355 7.304199 -1.0399928 -4.634197 -8.053016 -9.880086 -5.0608215 -1.6592544 1.4771669 7.118914 8.129891 -10.439051 -4.066453 12.323887 0.57304615 2.7364697 7.8122272 -5.119379 -15.678258 8.379748 -11.747209 -11.897618 -8.95685 -3.2253482 -12.351363 3.8143535 2.4310973 18.20155 -0.14216739 -8.174827 4.344004 -0.29050422 -3.8931556 9.139117 16.550932 1.3538041 -3.124291 4.6491394 -7.962755 1.4780855 -7.978986 1.6500938 7.8149076 -1.697075 -2.9450505 -1.6909329 4.4430623 0.41887242 -1.6912646 9.58558 8.365064 -3.9060385 5.574581 -1.3358872 4.4529233 6.895906 3.7952626 9.735228 -2.8290896 -2.1269426 5.339734 -11.280618 1.7695354 15.818019 -5.3084164 -3.6306539 6.1682944 6.4179254 0.80514383 -6.6212034 -5.8654733 7.109532 -9.520568 -1.1810147 3.0512345 -6.3368955 -6.3067718 10.855342 4.715591 7.6029577 -5.5878825 -1.989553 -1.5645717 9.729982 4.320401 -11.353042 7.4223304 -3.8024495 15.832523 -4.834608 3.142579 -5.4704194 -3.2979548 2.2216144 -2.5152345 9.438295 -0.6020199 3.6094759 -5.397758 -1.9752171 4.0548143 -8.207873 -9.418842 -0.50510144 7.821368 2.5115316 -11.652735 -3.4285007 -7.3749485 7.815604 -9.412357 -1.9794328 3.9285102 -0.18421648 8.907417 -7.5315766 -2.0327842 3.260851 7.7260695 9.051572 3.6476486 4.892863 -6.808295 -1.4465945 6.793114 -13.255478 12.20022 9.107599 -8.091287 6.956225 5.88759 2.6052675 -14.038875 3.1565096 10.368001 0.25959766 5.074899 3.6560214 11.959923 6.958548 -8.433417 0.5342623 -0.7578254 5.411513 3.845791 -8.294122 -7.0249786 7.5096183 -5.2446175 0.098057136 -3.908828 -1.3108499 -11.207817 4.8183556 7.097453 -2.375699 7.153006 6.53672 8.450994 -5.7498255 -9.100614 1.1183507 -6.864154 -5.9998817 -11.444219 -1.464501 13.331965 2.8253913 -5.134051 -2.6476097 -2.0082169 8.717001 2.0809321 0.90376884 -5.8050733 -2.99221 4.255212 12.894135 -5.241103 -2.8817117 -3.7977743 6.129398 -8.615599 2.3537436 6.2739816 0.2595252 0.014130365 -1.74794 5.1480002 5.8541374 7.7429395 9.9635725 5.514175 -8.98105 5.4696712 3.0382595 5.9902515 2.4565656 3.2217999 3.6849499 5.6855645 5.5726514 7.273982 8.03465 6.677682 5.840974 2.5753849 -0.9496522 3.2847536 5.10715 4.5228605 -4.4195957 -8.284794 -2.947198 -1.0036031 6.622635 1.589929 -3.1827152 -0.4826544 -0.64263797 2.7319875 -6.976969 -3.0478833 2.143591 -1.8650411 -6.6924453 -6.6646442 2.7771854 -2.993731 9.473203 0.9667326 1.4229785 3.2900825 0.4037727 5.428663 0.25743747 4.9009438 1.154769 -2.1941159 -10.125321 -8.058132 0.6398362 -0.45608506 2.5343413 -0.5754167 1.4404356 -3.9312935 3.6295626 -3.958423 -5.3451943 5.052758 1.2228587 -2.351257 6.8303137 1.0289509 7.5736794 5.2601995 -4.10016 -0.7862014 6.3714557 -5.6794367 1.6853204 -5.5433564 0.9419591 -3.5671322 -1.1172434 4.206462 -2.7134163 8.632803 -2.0920584 -0.46462005 -4.3838587 -7.57112 2.5956037 12.967235 1.6272576 -0.19098616 -3.7260237 -1.1172729 -6.242762 -7.579073 -3.1620848 1.6284217 4.1561203 4.8846416 -8.385012 -14.674429 -2.0021937 11.925937 5.048862 3.7956755 -3.060602 17.115479 -6.875095 -5.9908595 -16.49364 -2.658032 -2.702204 2.3977954 5.4763284	6-deoxocastasterone is a 3alpha-hydroxy steroid that is castasterone which is lacking the oxo substituent at position 6. It is a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It derives from a castasterone. It derives from a hydride of a 5alpha-campestane.
11966213	2.6075213 2.015773 -0.28591585 -1.4757383 -1.4436692 -1.9653199 -1.6265763 0.65051585 -0.624797 2.4399714 0.8599893 -0.38482124 0.066001564 0.5793632 -0.012692571 -0.929787 0.72780144 0.18723151 -0.14866227 2.2430174 -2.8291626 -1.8751042 -3.0792694 -1.9157656 -1.8319676 1.2274085 0.12069467 1.7641371 -0.45787624 -1.240703 -0.32457262 0.1485522 0.4477791 2.4803898 2.7915819 -0.13537201 0.23480144 0.80594534 0.12002407 1.967241 -2.186132 1.0793674 2.7877998 1.2122201 -0.077227354 0.042405386 1.1844372 -1.1837955 -2.1198568 0.100520626 2.9848714 -1.3335748 1.3395624 0.8130686 1.4381268 1.4708196 0.9502659 0.41388422 -1.446334 0.41672805 1.6737851 -1.2150539 -0.60858285 1.7707825 -1.4260298 0.24811521 -0.2235528 0.97438014 -0.14768758 -0.19717115 -0.38199654 2.4471645 -1.9915283 -2.237866 -0.43308115 -1.7837228 -1.1765251 0.4325626 0.95101804 0.61326724 -1.1146048 -2.104769 0.5723529 1.4377085 1.2306046 -1.5898242 0.43049434 0.24522772 1.623827 -0.9785018 -0.42332208 -0.33947158 -1.5368685 1.4791341 -1.9336616 0.9432497 -0.30812314 -0.7417113 -1.2021829 -0.8243746 1.116934 -2.9664912 -1.8536592 -0.52637935 1.7002157 -0.5015372 -1.6017286 -2.185421 -1.2880613 2.060826 -0.8398819 0.011807948 0.11539464 0.0034384727 2.8071094 -1.9372431 1.3578731 -0.19269851 2.2147443 1.3197316 1.141226 -1.1804641 -1.5449574 -0.8159744 2.0066445 -2.4695153 3.8041472 1.0890784 -0.22261883 1.3730552 1.5614825 0.85882187 -3.158635 1.2745754 3.4278955 1.2451986 2.2587075 0.55554295 2.8538988 1.6695657 0.13924861 -0.47324994 0.10659532 2.1354384 0.7767674 -1.4488143 -0.82781607 2.4075298 -1.1165602 1.0507929 -0.31228518 0.20538712 -1.4741123 -0.7383238 0.3700309 -1.0452698 2.3732839 0.5789637 1.1806337 -1.8542596 -2.5269763 0.073242724 -2.1317344 -0.65944546 -1.059058 -3.0029092 2.9104693 0.9156493 -1.3192915 -0.28723294 -0.75362307 -0.72173065 1.3063787 0.5561161 0.27102992 -0.77816916 -0.49585453 2.2289612 0.6858609 0.559929 1.2794473 0.77846867 -1.5786014 -0.23038067 1.0917407 -1.7074465 -0.98439914 0.26166284 -0.15466881 0.73136365 3.6391952 1.6068604 0.88425004 -0.48550555 -1.8237619 0.51858926 1.2940688 -0.09448927 0.1441988 -0.025425807 0.3644445 -1.2279907 1.3456664 3.2511623 -0.6862761 1.2440155 1.8407109 0.57735837 0.9972126 3.115756 0.33743376 0.73519677 0.60520965 0.6210691 2.4398708 1.2469808 -1.3306696 -1.9307445 -0.54962105 0.028382288 2.0238016 -2.572371 -1.2939402 0.09571639 -1.2851218 -2.2063096 0.295474 -0.38569742 -0.9584549 -0.18105899 -1.3401601 0.64796007 0.67753744 -1.0862138 1.6776313 1.6069808 1.0440335 0.033197258 1.4277176 -0.49501133 0.374455 -1.5313442 -2.1519423 0.26568118 -1.2747309 -1.7948872 1.1459253 1.7625868 -1.0696801 -1.694 2.4146564 0.95278025 -0.12489949 1.1117609 0.043376297 2.3842044 2.8507442 -2.878983 0.62102145 -1.1791162 -1.8735754 -0.012658134 -2.0045435 0.13160685 -2.5999718 -1.0059879 -0.14612585 -0.14800805 2.1612244 0.90432924 -0.914287 1.5548735 1.7184191 2.432943 1.7904271 -2.3313463 1.1061873 -1.2977427 -2.5606732 -1.2526767 -1.0619857 -1.268246 -0.11820531 -0.32615012 0.5355942 -2.7706447 -1.2740171 -0.5201787 0.7963928 -0.27002868 2.7489948 -0.7396342 2.3005655 -0.095960096 -1.0304819 -3.685208 0.30109158 -0.9918252 1.0334404 1.392406	1-pyrroline-5-carboxylate is a 1-pyrrolinecarboxylate resulting from the removal of the proton from the carboxy group of 1-pyrroline-5-carboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-pyrroline-5-carboxylic acid.
5460382	0.4256805 1.357902 -0.46346244 -1.7996985 0.59635574 -3.482566 -0.8641596 2.3849213 -1.1809225 0.94962114 0.95075893 -3.3991833 -0.8175502 -1.3083941 -2.7850478 -1.2976626 -1.9115914 -0.48357728 -3.273678 1.0277207 -3.2449355 -2.9323497 -2.6348457 -2.6473472 -0.39151645 1.8727438 -0.02442744 0.44127166 -1.0041659 -2.727754 -0.20288457 -1.805655 0.87274027 1.653586 1.6954142 0.66322774 -1.6335922 1.8601387 0.20414014 3.48563 -1.0655359 -1.2240896 -0.6220016 0.14796755 -3.0748749 1.0804541 -1.1174153 1.3722715 -1.5101568 1.5079687 1.3240968 0.15506513 0.273719 1.3569219 0.9580667 -0.36676776 2.0221431 -0.9679793 -0.76152956 -1.6788007 -1.1463823 -0.7996704 3.1157098 1.9055223 -1.4962603 1.866908 1.4020511 1.0700517 -0.52730423 0.7819787 1.0310608 2.0962079 -2.9436023 -0.558953 -2.4346313 -0.27725855 -1.0364869 0.5568793 0.15941632 2.5288684 -2.8803499 -1.793077 -0.8258434 1.6374341 1.447573 -1.29946 0.55468845 2.5569654 1.6007721 0.5641624 -1.0970162 0.86514825 -1.6134831 0.8542831 -1.9155058 0.6665652 0.19282316 -0.8707339 -0.68986464 1.3224813 1.7201529 1.3161762 -0.9320066 -1.1702389 -0.90982944 -1.1495227 0.7650866 -0.37589723 -0.017417345 0.9916963 -1.4476697 -1.1169739 -2.1969543 0.23244867 1.7816156 -1.1718425 1.872671 0.11360584 1.8868508 1.7936536 1.5928448 -0.24752805 -3.3337154 -0.16422233 -0.44702974 -1.6989251 2.750897 3.3282871 -0.018546954 -0.10811433 3.8384352 -0.3960164 -0.98821986 1.9191122 2.262653 0.056389574 -0.29230946 0.19804569 4.529808 -0.43171638 -0.1626106 0.0058965236 0.9534932 2.6466305 3.396855 -2.8187647 -1.5172526 3.4036505 -2.1233509 0.90543246 1.3270546 0.7548496 -1.717886 -0.039152935 -0.51180065 1.3345435 3.9018462 1.668508 1.5843374 -0.21755552 -2.3966374 0.3847078 -1.2510469 -2.6010041 0.81569844 -3.27139 3.4573421 1.2155831 -1.0116495 0.6485698 -0.08577308 1.5324414 0.5691198 -0.5451904 0.4561761 -1.4326711 4.1099896 1.8572316 -2.5056806 -4.839214 2.5033054 -0.4380597 -2.0756497 -0.81093097 2.5758035 1.216672 -0.6179155 -0.46199343 1.812568 1.6500508 3.3255053 3.2607791 0.30456138 -1.4497776 -2.6091442 1.4432245 -0.16317038 1.6556964 0.5414196 -1.465223 -3.0156887 -1.4083318 1.2757399 1.2364658 0.6205099 -0.6242782 1.0017351 0.6568813 1.2691598 1.1899854 -0.46783632 0.22646984 -0.41837507 -0.23216479 0.7457628 0.79261446 -2.0158153 -0.84475917 0.82655525 0.41102082 -0.30227754 0.5771821 -1.2626926 1.6549999 -4.768696 -0.97003126 -1.9302806 -0.6420883 -2.5184216 1.3763316 -0.5230665 2.2822652 -2.3417177 -1.0878692 1.1648209 0.9233202 2.8317683 -0.71160376 0.69131124 -0.16000368 1.1008911 0.12813497 -0.10826493 0.4007923 1.3818433 -1.5972216 -0.24706268 0.41294247 -0.7928757 0.6757229 2.4541407 1.0653703 -0.80760735 1.7539972 -0.91490126 0.3451671 2.216962 -3.9652565 1.0569395 -0.12302208 0.7435792 -1.8924857 0.3605667 -0.23825316 2.1362576 0.41929635 2.006097 0.9847992 2.556243 -0.7903367 -1.8624082 1.0636194 2.3733418 1.4087198 2.7739282 0.1895021 0.8915856 -0.8374919 -1.1762913 -0.65149325 -1.485368 -2.2633212 -1.0834489 -0.76122075 3.2162588 -1.7017136 0.75534344 0.52283394 1.0882189 -0.7342705 4.567115 -0.043497294 2.1608818 -1.5123026 -0.3723788 -3.3498466 0.06075743 0.86829287 1.3694007 1.5389109	L-2,4-diaminobutyrate is an L-alpha-amino-acid anion that is the conjugate base of L-2,4-diaminobutyric acid, arising from deprotonation of the carboxy group. It derives from a butyrate. It is a conjugate base of a L-2,4-diaminobutyric acid.
5283731	9.937178 7.266685 -2.147087 -1.9295254 -6.9853244 -3.663013 -5.522905 1.4190072 -3.474971 12.042272 7.486422 -7.277463 0.7385667 14.338442 1.4669354 0.0724116 15.117784 -0.52274394 -7.467866 4.700591 -9.051193 -5.0862727 -7.32901 -7.3301616 -9.750898 1.9947374 3.3645885 19.833324 -2.2749214 -3.5983799 0.72174585 2.408548 -1.0738587 8.158846 13.759522 -0.10060775 0.98538506 2.4956355 -5.739973 1.7706393 -4.1008215 -2.34388 11.691743 -1.2783499 -4.117721 -3.1933854 4.5307274 -2.2358873 -2.2065842 3.4576821 6.761937 -1.1687709 5.451478 0.930767 1.0734575 7.2970963 0.5378844 4.3443003 0.732501 -1.7194556 5.679269 -8.61998 -3.4470327 11.682484 0.2983573 -1.1160123 2.5594788 3.1265929 3.4096205 -5.5689383 -1.4000735 3.1298482 -5.766912 -0.46108967 4.9154024 -4.1581335 -3.8872385 13.473154 6.7594347 3.290606 -3.7345839 -0.58278525 0.10864637 10.656206 3.9115906 -6.299821 3.402494 -5.2286425 16.992401 -7.639971 4.2577252 -2.1868062 -1.6746284 1.9154644 -4.053024 5.2826085 -1.6132381 1.6890565 -3.1448603 2.008047 3.3571136 -7.0966005 -7.813946 1.3944507 3.5406766 5.6383147 -8.455408 -0.8336589 -1.5422595 9.623077 -8.854452 2.2863746 -1.259599 -4.235338 2.6602633 -6.1114235 -4.057521 -1.3587172 8.327108 11.077294 3.839895 3.170531 -1.949284 -1.9920931 5.4576735 -12.257889 10.275763 5.9349747 -3.7824376 10.485367 5.9739423 -2.2446167 -11.48521 0.94184244 9.409865 0.40925467 4.8726916 5.798832 9.017143 6.496872 -8.880983 -0.026150227 4.2125893 8.732228 3.5934918 -7.183427 -8.402278 8.119544 -6.100346 0.45530337 -4.453077 -5.705069 -9.672407 7.025005 3.7787285 -4.906882 1.5313239 6.358793 8.331733 -3.9913652 -4.913427 4.7548714 -6.8500547 -6.548438 -10.143741 -0.18447837 8.539561 4.575318 -1.5242479 -2.195333 -2.44612 6.990917 -0.23670027 1.7780397 -1.9976263 -3.704343 0.6296777 8.234214 -3.9772656 3.4327588 2.7146623 3.5198884 -6.0075874 -1.1763358 5.552897 -0.79574054 -2.8275204 -0.58273876 2.4671078 4.295264 7.5876646 8.156831 6.426861 -6.4871116 2.0473762 6.078545 6.3117714 -1.8944969 3.9525964 6.267815 4.7803717 -0.80477047 6.491995 5.544461 2.317711 3.3905504 1.5847253 -5.3166795 2.8884442 2.326999 2.3922243 0.03273709 -2.5428307 -5.00609 2.9296477 2.418486 1.03999 -6.342198 1.5053874 1.425498 5.781068 -3.6586165 -3.519916 0.5923822 -5.5196877 -6.7951627 -5.4385176 -0.9468966 -1.190219 5.9500585 0.85716796 -0.9032005 7.3474874 -0.91760486 2.7096121 1.8230904 4.6329384 -0.27250543 -0.42237562 -10.588638 -6.7204123 -4.8393397 -4.1007686 -0.6416982 -5.2938385 4.668916 0.8865907 3.1803632 -3.9496636 -2.218012 4.68381 6.236733 1.0434229 4.6118054 -0.595287 5.3645587 6.8970814 -5.763411 -2.4045138 0.15051879 -6.012204 2.6893153 -6.447473 -2.3953636 -7.8806834 -2.3468156 4.9208875 -2.1369102 6.9855857 1.8463184 -3.4053764 -3.5097284 -2.8003616 8.724552 4.623464 -1.3296642 -3.5249724 1.5563345 -1.638995 -8.643824 -15.253702 -1.7294835 -5.652978 -0.6559043 1.7747908 -6.6715693 -11.207178 -4.2649717 11.012738 7.3180084 3.0906558 0.7696206 12.622092 1.0915394 -2.158211 -12.478316 3.1453629 -0.009558797 0.36755082 5.364067	Calcidiol is a hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D3. It has a role as a bone density conservation agent, a nutraceutical, a vitamin, a metabolite, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a diol.
16247	-0.71941644 2.3035417 -2.4997668 -2.7222679 0.19141513 -2.4049916 -2.1383154 2.514323 -2.3858469 2.0990877 5.1046634 -4.203613 1.8144277 3.830235 3.8876436 -1.8990558 1.6394039 -2.3739843 -7.5125804 3.6123786 -2.210465 -3.458422 -0.93134075 -3.432655 -0.717758 -0.2887277 0.39743757 3.9944167 -0.42809984 -7.4764132 1.8545713 0.16621734 -0.4738906 5.8529825 2.0951397 4.198152 -0.6598515 5.223873 0.83529675 -0.3051902 -1.3306856 3.3945873 0.7803746 -4.440234 0.37373796 -0.86214185 4.363333 -3.1938822 1.2808703 3.6759415 4.9444237 -2.8175201 2.9941127 1.9430583 1.7545257 -0.18828213 0.52254236 -2.0238712 -2.658793 -0.40685573 -1.6221439 0.9379252 0.88039714 2.8597362 -3.5197225 2.269214 0.51002437 -0.85510284 -0.7607878 0.8009318 0.3032129 1.2065167 -3.7878072 1.5146114 -2.6160426 -0.46579206 -3.7290914 1.635826 5.251489 4.88029 -0.6062728 -1.5831058 -0.47921917 1.8323467 1.6759279 -1.5520552 1.0274799 0.21401978 3.4434135 -0.56249106 -2.748623 -0.8089191 -1.0469415 2.157852 1.1875732 1.2003399 1.5278447 -0.12586032 0.17671284 -0.2560929 -1.1013043 -4.9086723 -2.204079 -0.2861065 0.3597804 1.1478735 -0.5876045 -5.68555 0.18702811 1.9750302 -4.247489 -1.6770735 -4.629033 -2.1230845 2.9243011 -1.4014245 2.303774 3.5051749 -1.5706702 2.759914 2.3942606 -0.41233495 -0.7555855 -1.3306539 4.511936 -6.869661 5.724462 3.2475293 -0.25136283 3.0985713 4.5340595 -0.19818607 -7.0155296 4.0176787 2.8465462 2.1010761 -0.81876063 -2.0327146 3.595925 3.1953447 -2.8595169 -1.1826966 -2.340453 0.24518879 5.181696 -5.036588 0.05842583 1.6011227 -4.0307684 0.979937 3.077584 -2.5551765 -7.232394 2.4150214 -0.14518346 -2.0959668 1.4802505 -0.52776283 1.9203554 -4.629278 -2.9562252 -0.6703526 -5.1369066 -0.9655894 3.2764099 -2.004096 6.051645 7.0052323 -2.9935222 -0.21365356 1.4597919 1.0364572 4.324276 1.9775339 2.0420806 -3.1989892 4.0863166 3.3852124 -4.8276715 -0.2932132 3.4290636 0.2878495 -2.6414397 0.65117353 1.222295 -0.92583525 -5.205275 3.4613204 -2.6422262 0.52681667 4.234752 -0.7312314 0.3821352 -0.31729424 -0.5270634 -2.7661543 1.3530073 -0.6265334 0.054291412 1.0430307 0.93483967 -3.9245446 1.2092366 1.1826652 -0.7246897 -0.25793153 0.50356144 0.7934682 2.1349285 2.5513556 -1.8351728 4.057592 2.3386643 1.0474159 3.490105 2.0482366 -1.778025 4.4653516 -0.23337275 -0.8034994 0.6818272 -4.230838 -4.849064 -1.1257932 -3.5173674 -0.4015649 5.391574 -0.45259315 -0.002136426 -1.50962 2.4566875 6.2980146 -1.6357305 -2.3515723 -0.90738916 2.3263638 -2.5576675 -0.62783134 -0.017008007 -0.28122133 1.7260448 0.04369533 0.24500978 -0.68037176 -2.694941 -1.7007846 2.0882006 0.81120074 -3.3067997 1.9569525 0.7015257 2.5868857 3.7512712 0.396389 -2.648479 0.14096048 1.8358272 -2.2633276 1.2248193 -3.2187681 1.1445411 -0.46029606 -2.8812325 0.86257195 -4.057708 1.8405939 -0.317409 0.6448315 1.2387438 3.917393 0.45856452 -2.128747 1.673329 4.787834 5.7560377 -6.152371 1.1572411 3.3583252 1.5201883 -1.5023906 -6.5574875 -4.265157 -2.8693051 4.505371 2.1527286 -1.4997519 4.1681805 -0.50570434 3.2549562 0.40855393 2.6246762 0.13446625 4.7520943 -2.8566842 -0.013406053 -5.5167623 0.18709332 2.8939815 1.4513402 2.0149248	Aminocarb is a carbamate ester that is phenyl methylcarbamate substituted by a dimethylamino group at position 4 and a methyl group at position 3. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a molluscicide, an acaricide and an agrochemical. It is a carbamate ester and a member of toluenes. It derives from a methylcarbamic acid.
179957	0.81007546 3.409165 -3.6880555 -1.9492579 -1.1414759 -1.5645956 -6.37118 2.2428508 -0.09176868 1.8241636 4.200099 -5.003145 -0.73499036 9.059614 0.42431498 -1.6294369 4.8705707 0.94854766 -6.3978853 3.379366 -2.6275272 -1.6624788 -3.8847852 -2.7532134 -1.3481104 -1.4101062 -1.2774655 6.7950397 -1.2025814 -3.2959802 2.4670315 -1.8406055 1.5662713 4.2724223 3.0542972 2.4180403 1.3938519 2.3354473 -2.386674 -1.4473665 -2.1302073 1.9936938 3.651599 -2.5375483 -2.1246238 -2.32867 5.2652454 -2.836738 0.49856275 1.9794295 4.633729 -2.671687 2.547628 2.4444985 -1.7736013 -0.41564798 -1.1208267 -2.8063147 -3.6413398 -0.600405 0.3909853 -1.6363451 -1.1201534 4.068479 -0.6432362 0.08782823 0.014603049 2.5657353 -0.30510724 1.4202554 -1.1323519 -0.8637881 -1.3586963 -1.0397829 0.8566122 -1.8523035 -3.1063612 5.9413686 6.415973 4.638401 -0.7341533 -1.6843482 2.1645668 3.311473 -1.5393344 -1.9838407 2.5293603 -1.9539033 8.184676 -5.2457395 -2.45334 -0.5820586 0.05141832 -0.47950664 -3.3220482 2.9820035 -0.41620597 1.0004505 -1.8917291 0.7489108 -0.7200903 -5.073016 -5.2734175 -0.02461198 3.3730807 2.2366326 1.0716686 -4.047158 -0.8198968 3.3744495 -1.8602104 -0.8085474 -2.0211763 -3.0015893 6.2923923 -3.1735537 1.340815 1.3336574 2.8829355 4.0543747 1.182382 0.78848934 -3.5925906 -0.6231915 4.702063 -6.681841 6.084607 2.8806438 -0.09475675 4.1481104 3.431278 0.36916637 -7.30984 2.6389668 7.258814 2.3125486 3.2077389 0.57964724 3.5179935 6.6876698 -0.8494618 -0.48721638 -1.0232369 2.0814214 4.3058105 -3.3550084 -2.7391763 5.4715366 -4.956401 -0.16957241 3.2114954 -2.043825 -7.758652 1.0663124 -1.5894208 -1.1546625 3.0327406 1.8698949 1.9665141 -4.3282876 -3.4283512 -0.52756476 -6.233416 -2.5016093 1.9936494 -3.1321058 7.902353 4.3097887 -3.3605926 -1.6398762 0.854719 0.6944508 5.2411566 -0.58662933 0.10487048 -2.320873 2.2486477 3.1757538 -2.6625516 1.5908766 2.6467528 1.4613518 -3.2447715 -1.6532522 2.4672034 -1.0672486 -2.9242551 2.830485 -0.53465277 0.9372703 4.624438 -0.36222178 -0.34232163 -0.5789052 -2.1140702 -0.7695334 -0.43746245 -1.8291268 0.56474113 1.1074038 1.5445645 -4.3043737 0.43128502 3.5902436 0.8532006 2.308458 1.2080305 -3.0789926 3.3231828 2.2391472 0.25283298 2.329269 1.6073554 1.1263838 1.243748 1.37222 0.143193 0.18503034 -2.944392 -1.831239 2.3072696 -5.2574677 -4.1407704 -1.3652861 -4.7471967 -1.6317546 3.26803 -2.8871741 0.23907667 -3.2028933 1.5547118 3.5270443 1.8981076 -1.5415959 -0.39887604 1.2002887 -1.0223927 1.3649791 0.13720489 -0.2688348 -0.20826857 -5.8310075 -3.704298 0.81534934 -0.56825095 -2.155117 4.506587 1.6891747 -3.5087695 0.27861777 3.139627 4.123845 3.0504742 -0.71707046 -2.467285 -0.31253102 2.960753 -3.0347388 -0.11309543 -5.005052 -0.96987957 -1.3015232 -5.557436 1.7445246 -4.873451 -1.1903102 -1.1654797 -0.09918642 1.439672 3.2575064 2.0048087 -2.3528385 0.8235774 4.1506786 6.0941 -3.6611333 1.443679 2.2650683 -2.1964045 -1.5550753 -6.3681593 -3.4917128 -3.3244758 5.253751 1.7631513 -2.9222429 -0.72010595 -0.3739307 3.4346704 0.6852209 1.0578631 0.39768603 6.894003 -3.1012082 1.6172731 -5.816729 0.54675096 0.2099158 -1.3588178 3.5247185	Metolachlor morpholinone is a member of the class of morpholines that is morpholin-3-one substituted by a 2-ethyl-6-methylphenyl group at position 4 and a methyl group at position 5. It is a metabolite of metolachlor. It has a role as a marine xenobiotic metabolite. It is a member of morpholines and a delta-lactam.
92874	1.1805537 3.0050492 -2.5869668 -0.45145252 -2.2466836 -0.6939955 -3.0417728 0.88239187 0.8224222 3.5858097 3.0964804 -3.9259102 -0.5666175 7.6347704 2.44598 -0.25533628 5.5003777 -0.7567412 -5.603628 1.891822 -1.1248561 -6.4366856 -2.54805 -0.14548287 -3.033917 0.8540611 -0.19232419 6.43743 0.09515345 -3.9282112 0.1319862 -0.18407165 -0.38473418 3.67748 3.8957655 1.3132678 -0.6574355 1.1090847 -2.8334248 -0.889112 -1.5139896 1.7443937 5.6324315 -2.2532082 -1.8339205 -1.6053863 0.94856346 -0.307812 0.677201 2.3882916 3.3365169 -3.5429292 2.8630178 0.8577771 1.3772908 1.9974242 -0.07781683 0.05933866 -0.6310654 -0.58522654 2.397827 -1.8370448 -2.317615 3.8759356 -1.8722112 -1.2638478 1.7271844 3.8124318 0.5189538 -1.8471704 -1.6032048 1.149306 -4.431998 -0.7034774 1.2076007 -1.8619109 -1.6630092 4.6485996 2.44316 2.5184212 -0.84329677 -0.6312364 0.97590446 2.4821146 0.29980642 -1.3866982 1.1227406 -2.611972 4.3430686 -2.266798 0.4856672 0.44460732 0.51600665 0.2078525 -1.2118802 2.0755405 1.8415899 2.2548046 -2.259859 -2.5854719 -0.5786191 -4.8134446 -2.811295 -0.047584627 3.7400517 1.8274829 -1.4769053 -3.8436627 -0.81080174 2.5004337 -4.3096714 1.1897947 -0.35792154 -0.85048705 1.7879641 -1.5552111 0.0478293 -1.3285352 2.373753 2.7098787 1.945584 0.193254 -1.8628545 -1.2776433 3.3561869 -4.9548354 4.489634 0.44461912 -1.2298079 2.726524 2.3826432 0.83921826 -2.5920851 0.2554493 3.5047786 2.5023224 1.3374559 1.2451999 2.4234755 5.0651636 -1.6902215 -0.009117186 -1.8624992 1.1718336 2.5061712 -2.065032 -2.2096255 1.5295949 -2.8558502 -0.92322224 -0.44116998 -1.8572168 -5.3300004 0.7497681 1.2301598 -1.6866958 2.7256348 1.4673566 1.9056368 -2.9096274 -1.3378036 2.0872388 -1.6707906 -1.6176927 -3.0485742 -0.031102732 3.4299846 1.9439615 -3.798233 -2.1100833 1.1441772 2.6641786 0.43039536 0.7131206 -0.4231811 -2.5242512 -0.20795822 2.5808673 0.4672025 1.8078977 -0.55864716 1.7687085 -3.4265723 -1.6808705 0.7475005 -0.5724368 -4.554031 2.1621833 1.5976192 0.6783242 2.2432902 1.9832997 1.1737983 -1.7543243 0.91656566 -0.56626934 1.837673 -1.090183 0.106500104 1.6241949 -0.0044836104 -1.5145497 1.0538388 3.266126 0.0654029 1.9350867 2.2518544 -1.9041575 1.9603069 1.7413338 0.84047365 2.3368154 -1.114163 -2.2982347 0.7325915 0.3503984 -0.24211621 0.64834356 -0.38574618 -0.23251507 1.6187153 -3.3640766 -2.0709186 0.033908043 -0.59447587 -3.719635 0.31059647 -0.079121426 0.70727277 -0.16099033 0.9297836 2.1116643 1.9195924 -2.579579 0.77991164 0.94577694 1.8494399 -0.75666964 -0.24395174 -3.7478137 -2.4672337 0.25120148 -2.2584167 0.9281309 -2.2963052 -1.6039058 0.47570607 1.9698855 -1.4300187 -2.4807434 1.0465933 0.9079863 -1.7922839 -0.36931425 0.09354916 2.7882519 2.3419867 -0.96689564 0.76568973 -0.6838082 -2.034997 0.056089714 -3.0745287 0.71097785 -1.8406327 -1.2127072 1.7233654 -0.40485784 0.47598997 -0.38598844 0.8109946 -0.6889696 -0.7819654 3.5656593 2.1093311 -1.3231878 -0.036882907 2.3572109 0.9860357 -2.2462552 -4.833242 -0.8906126 0.73728734 1.1876348 0.27306822 -1.8398106 -3.676598 1.0736848 2.9867685 1.5349313 0.47064668 0.16024286 5.460004 1.6776981 -1.4164379 -4.365071 2.7078574 -0.5998002 -0.5194936 2.944672	(S)-(-)-verbenone is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have S configuration. It has a role as an expectorant. It is an enantiomer of a (R)-(+)-verbenone.
440584	-2.6125014 2.32107 -1.7707319 -1.6613885 0.796777 -6.945962 -5.6316266 0.9637139 -2.2230587 1.9027581 6.418656 -8.517505 0.9462067 12.252017 5.318883 0.6356621 4.94116 1.8043555 -7.678658 5.269146 -4.3572264 -1.7269741 -1.3469659 -7.397398 1.168507 0.55220705 -1.469877 10.448397 -3.0928557 -1.5951816 1.2339902 -2.6351106 3.8547401 3.5846312 0.4646214 2.0216975 1.9367797 1.092895 -0.9844515 -1.2984592 -2.5565178 1.3697246 1.6698122 -5.568817 1.0194772 -5.329246 7.337193 -4.384264 2.6236165 4.8792176 4.459327 -1.9544247 2.4739084 2.472281 -2.6522193 1.5276101 -5.1297846 -2.324714 -3.5378137 -1.2177397 -3.7111168 -1.2024239 -3.524077 3.6890874 0.96111417 -2.765876 -0.51856655 0.59972167 -0.6429227 3.306037 0.9369974 1.1555536 -0.35276932 0.47802156 -0.50770277 -3.82905 -5.862429 9.736443 7.6244884 6.44661 1.5816538 -3.9495342 -0.7814087 1.4434133 0.9516976 -2.5443468 0.7545121 -4.3624163 11.253688 -4.823482 -0.8268679 -5.6070423 -0.7021934 -0.5508526 0.67580706 3.1945174 -0.64258975 1.5532349 -4.720764 -0.026510939 -0.1421647 -7.1220202 -7.5761905 -1.8352023 5.1847663 2.7176406 -0.05198543 -6.223716 0.8099149 3.09897 -3.2403505 -3.3992453 -3.6341596 -2.3471982 9.106877 -4.962147 2.9802592 0.14760318 2.9575522 5.3295164 2.0236094 0.6834158 -4.563209 0.39464602 9.043284 -8.61331 6.0805397 6.5155067 -2.1593268 3.4191785 3.1805372 0.6588533 -9.151483 1.3163301 8.523193 5.369934 -0.27916437 -1.4840641 3.7215843 5.767587 -4.648995 -0.56857586 -0.11849058 3.6600509 8.038291 -5.5180044 -2.798619 1.4313664 -6.190031 3.1546714 6.684332 -4.1356645 -12.464438 1.8433089 -3.2548192 1.8096455 5.3112774 1.0771672 1.9688636 -6.6732802 -3.897821 -0.10136873 -5.3302116 -3.0711615 4.6751785 -3.7825048 9.76105 4.573218 -2.3758523 -4.656174 -0.2946546 1.766201 6.1790996 -1.3368069 1.6498766 -3.230622 1.9780016 3.3861532 -6.653067 2.4657643 5.9804497 -0.6947097 -6.3470583 -3.2587376 6.0295806 -3.7368696 -4.5704036 3.311171 -1.93489 3.1030993 5.776307 -2.5902183 1.8165464 -1.1731238 -5.4388585 0.547678 2.4822214 -1.8103995 0.3570618 0.46756488 4.586711 -7.0939283 3.2762132 1.53328 1.2454933 0.87065697 -0.29233742 -2.0195136 2.7654116 3.1531568 -1.0336467 4.2254224 1.0231639 -0.26117468 4.1933265 1.7537535 -0.8490854 1.8655692 -2.1161938 -2.489689 5.7293196 -9.712006 -5.645348 -2.349888 -6.570742 -2.1801336 5.0458446 -2.756228 -0.8609515 -3.8780313 3.3343844 6.940959 1.9819174 -2.1753845 -1.8588207 1.1384683 -1.5332422 1.4682688 -0.27569908 -1.3148493 -0.25488758 -5.9309025 -4.079952 0.76396704 -0.38765976 -2.4324064 2.7613926 0.40624654 -2.927188 1.2574246 2.3552577 7.434567 4.0430145 0.21715534 -4.5830436 0.004911229 2.9281714 -6.036557 0.5932522 -5.3626194 -2.1766522 -3.8892279 -6.2305765 2.2776659 -8.744903 -1.5644928 -1.8492343 1.3400741 1.7162493 5.246408 1.966358 -4.6766825 -0.9482237 10.392732 9.439996 -5.245095 2.8449798 4.8766575 -1.6487062 -2.3571544 -10.656575 -6.3099804 -7.827317 5.76221 5.745544 -5.277486 3.200466 -0.42335933 6.4993186 0.3858428 0.409692 -0.2292473 8.964922 -2.1225262 1.2209882 -5.173403 1.6855288 -2.6218421 1.5097047 4.899669	(S)-N-methylcoclaurine is the (S)-enantiomer of N-methylcoclaurine. It has a role as a mouse metabolite. It is a conjugate base of a (S)-N-methylcoclaurinium(1+). It is an enantiomer of a (R)-N-methylcoclaurine.
16061249	12.454439 7.893834 3.7226279 -13.692744 -12.095449 -11.816731 -14.214678 2.724096 -14.108924 19.403423 27.535885 -8.679433 18.712748 8.147971 10.65904 -14.1887665 18.022701 0.31482017 -23.581038 1.2344487 1.3584849 -10.654661 -4.688353 -17.606588 -16.52003 -1.3023756 17.532845 33.286907 -8.494739 -15.61834 -4.6683264 1.9730005 -3.8078494 6.329884 26.29291 11.286455 8.532452 0.51560307 6.5013604 4.24056 11.295843 -2.6216273 0.8370588 -8.575056 -3.0232449 10.233981 -0.8727311 -3.2253008 -1.8223863 -3.2472734 15.260263 3.1968818 4.1526546 8.626741 2.0210214 0.433772 -8.273935 2.2348566 3.8515158 -10.76637 12.007413 -4.7108345 -0.90246165 16.395712 -4.3897533 5.7492065 7.3242326 0.3000289 13.197564 -13.738865 15.920848 2.5811868 -23.844097 0.9551654 -7.5832567 -1.0588925 -19.4788 11.285648 10.364156 6.1323886 -8.583935 3.1055808 -1.104033 19.39382 2.3640714 -3.299086 -9.8439 -8.932878 12.608897 -3.7529945 1.2562239 1.4044191 14.836467 5.459822 -3.0230513 1.1056125 3.207793 -0.5582852 -2.6571856 0.658554 10.468128 -4.879089 -7.7691984 -3.2287724 -5.459907 10.560848 -5.5441895 0.2530219 10.075454 7.295199 -5.182737 2.6700158 -24.696173 -16.066856 -2.8242817 -7.1367617 -11.919921 15.781903 9.128785 19.956972 15.766874 -4.3789334 23.364487 3.1689048 9.187972 -26.288727 14.66883 13.913147 -5.362782 15.2944355 4.863257 -6.2155304 -17.878603 9.371939 10.652914 -8.092332 -3.0784779 -1.0217485 27.373219 15.821127 -5.494261 -0.2302548 3.9103107 10.964169 12.895023 -39.343407 -11.053739 9.771489 -11.945351 -6.0267 -12.755371 -3.255036 -18.698256 13.365844 12.2341795 -9.982736 -7.5918913 15.713266 23.86742 -9.013254 -16.546383 14.719852 3.236268 -12.078335 8.262786 5.336174 3.0830874 23.496967 -11.502566 -0.089203656 1.3872113 26.168608 -4.2163982 12.201357 -9.003849 0.06960341 18.91448 12.287942 -5.9337716 -4.1909184 6.6930656 -3.126426 -17.466913 -3.7548053 3.3914719 2.1773908 -17.21877 1.6702454 -4.8046346 0.72790027 6.76789 16.151184 10.513353 -7.4311504 16.188028 14.498703 20.165628 -8.033176 11.999249 10.44835 8.144122 5.4319024 1.1068808 3.3649688 -6.6714697 -6.523258 6.1481414 -13.013643 11.117204 -8.008156 -3.6354828 9.049805 10.466316 -8.481898 10.309945 -4.335498 5.5989914 -8.81397 7.3140287 1.5512724 2.7489483 15.745235 -11.871405 3.34127 -14.60251 12.353474 -6.662154 4.2197504 2.832241 10.774201 2.8210006 9.12483 1.1183045 -8.689612 2.4877253 -7.1241465 -3.634574 -13.598145 -11.808788 -20.023884 -6.79364 5.551465 2.086544 -9.488445 -3.5215342 15.302965 -7.34074 2.188504 -9.53031 13.328419 5.2213416 6.7351794 2.4185147 3.0896535 0.42617422 -9.247489 9.644927 -0.27034518 -7.0920897 -6.9367247 0.71672046 -9.894127 -11.573549 -4.285362 -5.7365875 13.584581 16.827269 5.744471 10.847047 -3.8080196 -7.9737186 -9.018132 3.7688496 7.5269103 -8.502942 9.709055 -2.7904098 14.504187 6.6921406 -1.2976199 -22.651377 23.80886 -11.121455 -0.4246329 4.557676 4.5302424 -2.2302008 0.44800532 12.570231 16.110075 11.759036 7.877406 2.647201 2.304252 -5.6108 -6.5456424 -1.4389423 10.216184 7.4092226 3.817868	(3E)-3,4-didehydrorhodopin is a carotenol having the structure of rhodopin with two hydrogen atoms abstracted from the C(3)-C(4) bond to form an extra trans double bond. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a rhodopin.
447272	-2.3444428 4.3857093 1.0450774 -2.065912 0.15599647 -11.262786 0.87764883 0.7853142 4.4544463 2.3687198 1.4631755 -4.3519382 -3.8351195 0.63780636 0.9589237 -1.6752826 1.6271827 -4.789824 -13.662853 6.5068316 -4.3908577 -9.809134 -6.237081 -4.417008 -4.451818 1.3587879 1.8787857 2.7750373 -0.51621485 -5.686438 1.3416061 -1.8157427 2.1690965 5.963219 8.189954 2.8142233 -3.141409 6.480984 2.2825267 2.3754013 -5.3882337 2.5603743 -1.236423 -0.08773204 -3.9255 0.44499704 -0.51350623 4.2235537 -1.6910849 11.208053 5.0029655 -0.49485058 4.48365 1.8674059 8.4615555 0.1781603 -1.0175965 5.134825 -1.1685243 -2.6691778 1.6826614 -5.084221 3.5614667 4.645831 -5.313438 2.1094775 4.1629806 1.9860678 -0.28577065 -2.0243683 1.5214251 3.849804 -7.607089 1.185085 -1.8617125 -3.216935 -9.230751 5.3240604 -0.26526946 3.386032 -7.318867 -4.8024874 -2.98474 3.1840537 4.308811 -3.0424864 3.8903065 3.0488071 5.977407 -1.6364862 -1.4599224 0.13635859 -0.03145865 3.86839 -1.6579164 -0.6976277 4.9109535 0.48805904 -1.2665925 -1.0734298 6.165146 0.3213858 -7.165115 -1.6914258 2.7768805 0.39322352 -1.9048872 0.6613508 0.13568506 3.3518891 -4.1412377 1.0056118 -0.8725362 -0.89951444 6.993055 -4.7664533 -1.1234407 4.2569976 5.5187163 5.258297 4.218131 1.7759969 -7.2062645 -2.3093438 4.093318 -9.813183 10.203452 6.6115327 -6.0790696 4.1846952 2.3728697 3.4590065 -7.860064 9.204886 11.752016 1.6697981 1.029775 -1.1710247 12.676809 6.047545 -3.7647047 -0.1751529 1.5284708 3.9101872 13.947558 -8.006689 -4.9061723 10.368225 -7.236045 1.3693823 4.759963 1.4587817 -6.526641 3.2406356 0.44778338 3.3625045 10.863161 6.654246 11.499495 -2.839689 -11.073937 0.17883894 -4.9904466 -2.430857 3.6130607 -3.3721557 15.859839 5.277977 -6.295811 0.89636594 3.811263 6.365539 5.132222 -1.2874935 -1.7576678 -0.7554306 11.921113 8.60106 -4.1596923 -4.689314 -3.1619906 -0.33879507 -7.1494284 0.7629319 2.8684435 0.3824138 0.08650444 -3.760707 3.0572762 0.7382148 5.9533935 4.428379 2.708133 0.8042044 -0.37470937 3.8409204 1.6869919 1.8483734 1.9437983 -0.0816478 -2.9245076 -1.4707589 2.8862302 7.108006 1.779977 -1.2116771 0.6818403 0.24391356 0.83770937 4.04103 1.3149819 -1.0923969 -3.0037587 -1.8291088 -1.0532212 4.966675 -3.1368856 -0.088183485 5.022912 -2.297848 -1.482709 2.0916417 -2.861763 6.078998 -5.7580504 -3.58435 -6.3732085 2.7492852 -0.7276383 4.4517565 -0.19807397 3.0259442 -1.3731896 -1.1783319 -0.32724345 1.187021 5.7038016 -0.38245457 -7.379881 -3.906153 -0.28871357 -0.1491714 0.11254945 -2.1756914 4.2390695 -0.515548 -0.018869698 -3.7452767 -2.1589482 0.041634 3.5866213 2.679257 -2.9294796 3.3836856 1.8061601 3.6185045 2.3647888 -8.90696 -2.184541 1.6647146 -2.5538502 -5.095868 1.0462852 -1.3848758 1.9455434 -2.1514468 5.1987023 3.369479 6.67699 -3.194824 -1.0232873 0.81512475 2.0470386 2.174531 8.708561 7.254747 -1.7319494 -3.6617587 3.5705686 2.7636707 -2.113631 -1.3483841 1.9796596 0.5334419 7.210088 -5.225236 -1.7144673 -0.6050498 6.8911247 1.4104569 6.901004 -4.655505 10.281529 -2.459536 1.8278837 -9.624769 -1.444125 -1.2237517 5.873071 3.3667145	O-(N-acetyl-alpha-D-galactosaminyl)-L-serine is a non-proteinogenic L-amino acid that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
6951109	-2.2118068 4.4023843 -2.0932944 -4.810848 1.2207005 -7.371295 -3.9277768 4.8316665 -4.6901555 1.8289921 3.7493067 -6.070696 1.6310183 0.88017523 1.5188234 -3.1239562 0.8020203 0.55797476 -8.171408 4.122433 -5.833349 -3.9519224 -0.34823215 -6.471061 1.2273928 1.0435067 -0.07395059 4.1479373 -3.5778646 -6.579494 -1.4781426 -2.7598176 3.1737213 4.1716976 -0.15753984 4.773886 0.8688946 3.7214625 0.9152344 4.343714 -3.2355697 1.9423976 1.227608 -3.155072 -4.809418 -0.6958774 4.4960437 -1.2267028 -3.3593407 3.9399486 5.808503 1.335001 2.177812 2.8811684 -0.05136344 -1.1759359 -1.6573943 -2.4034243 -3.024622 -0.8513696 -0.6024041 -1.3846174 2.412122 2.7735956 -3.3149524 3.620252 1.0518572 0.9623733 -0.97319174 2.309113 1.3216648 4.2334447 -3.7317705 1.2729547 -3.65029 -0.68909883 -3.4414206 3.238391 3.1697283 6.604311 -1.5213985 -3.666267 -0.08947263 1.5046756 0.40079156 -2.2775967 0.3258274 0.25612184 5.883454 -1.1693413 -1.3341618 -3.8842227 -1.4004071 3.76329 0.9189087 1.6680362 0.59524953 -1.1405845 -6.4755373 0.90003973 -1.711025 -0.7023413 -3.7303476 -2.779601 0.5434746 -0.6969402 -0.75622237 -4.161576 0.75332534 1.9890091 -3.8338425 -3.5476341 -4.8956013 -0.8529334 3.552724 -2.8063498 3.7074523 2.41575 0.9706352 6.1552677 0.9092413 -1.3235146 -4.7257905 -1.6411755 6.3495536 -4.9088597 5.135485 7.764754 -0.5693468 0.35024548 6.581301 1.162992 -5.5681286 2.0438514 5.7350597 1.4392655 -3.8979445 -3.9993367 4.9286623 2.5300438 -1.1276146 -0.24822123 0.83151317 4.761153 9.724704 -7.2202125 -2.6405907 2.8375528 -5.772178 1.9069188 7.7518706 -4.7190943 -9.269889 2.306765 -1.512035 0.33417892 4.4843864 1.0225646 2.6509752 -5.912329 -3.4832249 -1.1791203 -3.9410052 -3.4754422 4.2565255 -4.5416937 9.317685 3.9185104 -3.6424534 -2.7286255 -0.97502065 -0.5040327 4.196655 -0.32031596 2.8453143 -3.7816179 7.619366 1.7535777 -7.98139 -4.246322 8.235206 -1.6922078 -6.138077 1.0696546 5.4119706 3.4777298 -6.271983 1.3751053 -1.2208185 2.0686905 8.135985 0.3613085 0.3652873 -3.7471654 -4.957731 -1.4265124 3.0501566 2.1987793 -0.25445005 -2.7105317 -1.9799805 -7.7508426 2.233941 2.7214558 -0.38237828 0.23355003 2.3235042 -0.775534 5.782342 3.74667 -0.15974778 5.720158 0.68789697 0.97331214 5.1411753 1.6105918 -5.1212926 1.4283097 1.7956513 -1.6592996 1.4520457 -3.0437114 -7.398712 -1.041703 -8.60993 2.0072954 2.3852386 0.1483888 -1.7391055 -0.10373767 0.7723193 8.054441 -1.6484685 -4.0864277 -1.5557871 0.9668915 0.16040362 0.6190945 1.2272638 -1.7715342 0.89648783 -2.7323065 -2.3316846 -0.46492562 -0.5931104 -3.0397782 2.1013134 -1.2799435 -5.213361 2.960208 4.148607 5.393253 2.5662708 -0.12521556 -4.83932 0.5550454 5.9357734 -3.626411 0.8042775 -4.6998363 -1.2138226 -4.437672 -3.0746198 2.8895006 -2.9488695 -0.35772634 0.1713661 1.547658 2.9118671 0.94554436 -0.039925177 -0.83451486 3.1366827 7.07584 8.485087 -2.5832703 0.94402146 3.7159567 0.3245393 -0.8675301 -7.5408454 -5.194843 -1.560749 5.087181 4.9645834 -2.448537 3.5519774 -0.8380694 5.111808 -1.131154 5.808161 -0.92120975 5.69462 -2.4205549 0.5524055 -5.353882 1.9809958 0.48442823 2.666661 3.8758986	N-(gamma-L-glutamyl)-2-naphthylamine is an L-glutamine derivative that is the amide obtained by formal condensation of the gamma-carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-glutamine derivative. It is a conjugate acid of a N-(gamma-L-glutamyl)-2-naphthylamine(1-).
70678820	-0.3876178 5.095965 -1.7416481 0.8644516 0.11367907 -6.4666405 -5.579894 -1.0411754 0.36999434 2.3087108 1.516197 -2.0800874 -0.61497706 8.523891 4.1565537 2.4485927 5.578991 1.0618323 -6.7802978 5.771179 -3.1337688 -2.980995 -3.2478352 -3.9698777 -1.3095937 0.1820173 -1.0383362 7.30522 -1.6225766 -2.0223336 0.19106533 -1.0967118 2.1179962 2.3275452 5.0815263 -0.79524624 0.7273085 4.170991 -2.5761745 -1.5306889 -2.705977 1.1061902 2.6229804 -1.7935628 1.6216148 -5.07613 4.2675285 -2.0128863 0.6566019 5.119445 4.255587 -3.1720307 5.0953355 -0.37720665 1.7146138 0.13293673 -3.8841777 -0.07476562 -3.2828302 0.67800784 -1.4396648 -0.3748474 -2.8983855 4.948317 -1.26581 -0.077967495 -2.6169229 1.910888 -0.5998225 -0.89406776 -1.697696 3.7515054 -2.7210026 -0.7650425 1.2249457 -2.6698122 -7.082266 6.373052 4.915698 6.1825323 0.36549914 0.55844206 0.3141613 3.552788 -1.9597833 -3.4524026 3.6595926 -5.0644298 7.055603 -2.9827697 0.09643553 -1.6990484 -2.296347 1.1302598 -1.5409557 1.6442435 -1.343346 1.9461099 -3.664012 -2.4147909 0.42215967 -5.633242 -7.472026 -0.83959246 7.0584183 2.0969718 -0.6369039 -5.0300126 -1.3965222 2.8140113 -1.6433885 -2.399202 0.33789322 -1.2950869 8.508392 -7.1668854 2.5083017 2.3352563 4.492955 5.2130637 1.9878628 1.4324762 -3.903734 -0.16221826 7.9404125 -8.608861 7.655657 2.8849475 -2.2463064 4.7349405 4.0443654 0.6850393 -7.600662 3.210534 9.179331 3.521423 1.0790683 -3.392334 2.074482 8.491083 -4.7595043 0.15405363 0.752762 2.7077181 6.1524215 -2.1679726 -1.7259549 1.9693046 -6.6240296 3.7204995 3.323126 -1.0976053 -10.509486 1.0664353 -0.14173721 -1.6803247 5.652994 -0.40637216 3.2481318 -5.895857 -4.094814 2.940988 -3.108896 -2.806861 0.73903155 -3.178671 7.706969 3.9867036 -2.7916973 -2.2170074 -1.7908223 2.43541 3.189388 -0.31251824 -0.086592466 -1.6219062 -0.5434583 4.308255 -2.8371727 1.0306565 2.728977 0.9957787 -4.8324566 -2.9674911 3.7931666 -4.6981773 -4.707853 1.5156368 -0.4141489 1.2395597 6.472142 1.289592 0.016939584 0.282091 -3.1027288 0.8860112 3.6681557 -1.0887781 0.39079925 1.6244464 5.3270917 -7.225257 4.196089 2.6967893 2.3337145 2.0364912 -0.18362707 -0.17342888 2.4050252 4.54172 -1.1143465 4.005844 0.23428011 -2.3952103 3.182854 3.101181 -0.14736593 0.22757229 -2.8366408 -3.5752146 2.7765474 -6.8396063 -1.1868762 -1.9892709 -4.714043 -4.4879065 0.060984507 -3.1354866 3.1876354 -0.7535801 3.0344958 3.3972096 4.4544697 0.21101171 -0.5890989 0.9520664 0.100674644 1.668592 -2.3104722 -1.4596041 -0.36952108 -6.4867473 -3.7850919 0.009866422 -1.0488096 -2.1238034 1.8385118 1.6769092 -1.5839927 -1.1925848 1.6636597 4.979253 0.68429023 1.6860847 -1.3951453 1.4694335 3.9685273 -8.309292 0.9009382 -0.97826767 -3.0770268 0.007012943 -5.1910615 -1.3777657 -8.112683 -1.181766 0.28818595 -0.40678898 3.7905612 3.1140127 1.6745999 -4.1934323 -1.3112457 8.645964 7.7798967 -3.9441683 2.5865104 1.9122204 -1.8810425 -3.6929655 -7.877923 -6.3187666 -5.317905 4.388955 2.5677538 -7.2608514 -0.2514933 -1.1653863 6.820077 0.97614366 0.4254247 -0.3244293 9.153347 -1.3760891 0.30093956 -4.883794 0.9921415 -2.831435 2.330678 3.3268814	Fumigaclavine B(1+) is an ammonium ion obtained by the protonation of the tertiary amino group of the fumigaclavine B; major species pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine B.
70697848	-3.7798843 5.1402984 -3.1053698 1.0890238 -3.4018602 -2.6905327 -2.561614 -0.13045907 -1.2581573 0.90916014 2.8007011 -4.0440207 3.6671863 8.862542 3.3001773 -1.754029 4.0295215 1.3443592 -11.154903 5.402307 -4.118456 -4.403125 -1.1245108 -2.907656 -3.9635773 -0.6998763 -2.9034348 6.531664 -2.2880924 -6.754508 -2.5883875 -3.6779768 2.6651988 7.086213 4.841413 3.5338204 -1.1152058 3.1701298 -1.7546198 -0.2745356 0.68171954 2.0337317 2.292786 -5.383292 -3.8865244 -3.592084 5.6497817 0.58591145 -1.2094159 1.6153456 6.7215986 -2.8017807 3.4325979 4.6981506 -1.6844009 -0.36639577 -1.273964 -4.4875064 -4.527171 -1.7120495 -1.2966472 -0.8351748 0.08766051 7.475449 -4.369217 0.8282077 -0.24704307 3.6807294 -2.00542 0.82571137 -3.3940868 5.268455 -3.5942676 -2.6809611 0.00037033402 -0.8092048 -3.197695 5.258154 4.154044 10.01719 1.8038647 -0.9929256 2.1517544 5.565071 -2.2903867 -2.3339708 3.5944352 -3.0783157 6.8173623 -1.9949195 -2.3250906 -1.4289026 -0.70107365 0.85837483 -0.37252092 5.440087 0.060414687 1.03466 -6.2796836 -1.1513706 -2.8886068 -3.3354726 -4.7154512 -2.1312695 6.3601913 -0.5184296 4.900599 -5.4661455 -2.8538182 5.2524104 -0.4876126 -6.252253 -5.336953 -2.3659253 6.032822 -2.1435163 4.640945 -1.0735387 2.6667595 5.835234 -0.18166985 -0.11374205 -8.2003145 -0.35781467 7.611655 -7.778029 6.5753627 3.546929 2.5601573 5.8953896 7.9659753 -2.7208025 -8.914757 3.1280227 8.9812765 2.3603296 -0.13208774 -3.233716 4.8037415 8.7393265 -3.2459855 0.3133126 -1.6979302 4.6985774 9.500488 -4.3060837 -3.7774057 3.2140496 -5.5818834 1.8637007 3.774496 -0.7260778 -16.018255 2.5524688 -0.82250196 -1.977464 5.333338 0.90158755 1.8785257 -9.457922 -1.1517901 1.507395 -5.223112 -2.9416938 2.857601 -5.192903 10.07775 5.4092474 -5.4329095 -2.8752925 -2.8103163 2.2469347 4.286793 -2.4659672 2.1487453 -5.0797806 3.8932505 3.2088175 -3.1202576 -1.0642648 5.181561 -1.8192415 -3.459217 -0.83541495 5.7319093 -2.381508 -8.424701 7.1075716 0.95546347 0.23497601 8.958969 2.7948232 -0.47098133 -4.4484634 -1.6209402 0.2949704 6.8111506 -1.528842 -0.109106325 -1.1048262 1.1840439 -7.9715033 4.7474074 4.6974187 -0.26083404 2.0116508 2.9144783 -3.291935 5.4611855 3.4689074 0.886743 7.1644483 2.118517 -1.6529622 8.468328 1.5894158 -3.8768914 5.4917417 -0.34495175 0.5505892 3.6819375 -9.70602 -2.6746058 -2.5621972 -10.707233 -1.9327021 2.9986966 -3.4103808 1.9362227 -2.1225743 2.623686 7.2841473 2.0382426 -1.8168197 -0.34164134 -1.4431762 0.108812585 1.0725191 1.8568064 -2.1571925 2.3246188 -5.252784 -3.8313131 0.19259112 -1.3633959 -5.2649083 3.3213315 0.43809515 -3.9978542 1.058067 4.757671 3.194676 2.016254 1.1089499 -3.7576544 2.0919695 3.9344184 -6.5254683 1.245519 -4.0218124 -1.6522969 -1.9919416 -10.029917 2.232346 -5.212475 -1.7191489 1.5885897 -0.3203961 3.6781943 0.7231738 3.341158 -2.584693 -1.0559083 9.947955 9.521686 -4.436758 5.335834 5.6089783 -0.71891034 -6.0516524 -6.8592362 -7.816134 -8.223401 7.9799137 6.588913 -4.8067856 -1.1275983 2.9515312 6.421261 0.09183667 4.230391 0.1755014 10.491471 -4.599668 1.1941495 -4.333966 1.5060626 -0.15762973 2.5670192 4.48502	Glioperazine B is a member of the class of 2,5-diketopiperazines with an indole substituent. It is a microbial metabolite isolated from the mycelia of a liquid fermentation culture of the fungus, Bionectria byssicola and has been shown to exhibit antibacterial activity against Staphylococcus aureus. It has a role as a metabolite. It is a member of indoles, a member of 2,5-diketopiperazines, an organic sulfide and an ether.
25201528	2.5271566 4.4803457 3.7615902 -2.881996 1.2167125 -5.8277307 -0.34492403 3.8450842 0.47920018 2.8763466 6.4228783 -2.8311543 -0.4852317 -1.1784782 -1.1275767 -3.0701861 -3.247604 1.4739027 -4.0327363 1.3218368 -6.9060874 -4.567909 -5.5298815 -4.0108714 -3.0030816 2.9743989 0.5747594 2.625075 -2.1604826 -3.5057964 -1.2357154 -4.5952983 -1.2785804 2.596197 4.9174027 1.5139755 0.16363397 4.7814207 0.18076605 2.0268588 -3.1834676 -4.3590293 -1.5027721 -2.3730233 -3.7441566 2.238781 2.6386507 0.60845655 -2.466088 1.4617674 8.03967 -1.0495882 3.9421363 2.1518898 4.054033 -3.0987873 1.2889372 -1.494146 -3.867269 -1.2179053 1.3630795 -2.1906745 2.2746582 2.843556 -0.7667052 1.650561 1.9996072 -2.3754206 3.4662945 -0.16033255 0.40511844 2.8624468 -3.5848196 -0.03758357 -2.565553 1.1841562 -4.632309 1.032346 -0.46380997 3.4849706 -2.4261672 -3.5524828 -0.6271658 0.16372438 -0.07293988 -1.9286411 4.4595885 5.1799064 2.3429723 2.1889224 -0.72861326 1.9326024 0.35676795 -0.8838664 -5.381317 1.235926 3.46534 -1.1903223 1.0034114 0.15005206 3.3208878 3.129408 -2.8147228 -2.104703 -2.8438377 -2.0386906 1.7698137 -3.3837478 1.5154917 3.7194738 -3.2995603 -2.9784505 -2.8822975 2.0485375 5.841473 1.1652014 -0.22093171 -2.3188937 4.020158 1.1064202 6.340578 -0.62728196 -7.3475385 -0.92537415 1.5501417 -6.587399 6.59364 5.966546 1.0911236 2.5811913 4.231424 -0.09399937 -3.5091362 2.8970432 3.554494 1.1969204 3.4637556 -0.37050247 7.425003 0.5921143 -0.35973305 -0.9202017 1.0138044 4.7360516 6.638826 -4.2234774 2.3836067 7.3660364 -3.3147216 1.5394114 2.4007595 3.640633 -5.6844187 -2.851841 0.83099693 2.1381114 5.0905495 4.971858 4.490431 -0.11421192 -4.58834 1.5831579 -3.528144 -3.2492013 3.378451 -5.4006205 4.4638534 1.6291221 -6.5859175 3.935924 3.2756379 4.9656467 1.0288229 -3.0992365 0.006711319 -2.8348472 7.3387947 2.5110812 1.0162659 -6.038057 2.13771 2.009852 -2.2717423 -0.65340674 1.0993369 -0.5128093 -0.25576448 0.44673768 2.5397558 2.3916123 3.5259297 8.175839 -0.69176847 -0.79218554 -5.404675 1.2645195 -0.06798133 1.1780698 -0.2616227 0.4155485 -6.9755335 -0.8171244 2.5569482 4.414319 1.1217023 0.52502286 0.8787702 0.8023386 1.6751513 4.453517 -1.8991629 -2.2348087 -1.4715954 -1.2221614 -1.654619 0.64428544 -2.4771729 0.9592907 5.279025 0.5347528 -0.5376582 1.5454004 -1.7356507 1.4856753 -5.307832 -2.9291272 -2.0144985 -1.199349 -2.518577 2.3751097 -1.3847564 4.24831 -2.451621 -1.2802752 2.7192993 -1.4671237 5.4858494 -1.1903824 -0.30605897 1.5575898 4.153358 1.0949751 0.0038384497 -3.6503322 3.8559933 -2.0742223 -2.0478873 1.8045952 -1.784016 2.7228608 2.5588102 1.367219 1.8477356 1.323031 -0.05756566 0.76723164 0.9861829 -8.001407 1.4798385 -0.5405655 2.255725 -1.0486727 2.0669165 -2.3119807 4.3632903 -0.2927138 1.1430556 0.4331731 4.708362 -1.6006118 -1.7467816 2.7166247 3.760575 -1.0201674 6.469673 2.226708 1.547513 -4.7649546 -1.3072156 0.11930132 2.181267 -3.1346388 -5.898936 -1.7404003 5.542027 -2.045971 0.1643613 -0.7865379 2.496914 -0.59093857 6.3365836 1.0829302 2.4412935 -3.8280234 2.0830867 -3.0985515 -3.8129075 0.8719086 3.7351513 2.5350113	Serine phosphoethanolamine dizwitterion is dizwitterionic form of serine phosphoethanolamine having anionic carboxy and phosphate groups and both amino groups protonated. It is a tautomer of a serine phosphoethanolamine.
79035	2.4858537 0.8643822 -0.54674387 -0.7715512 -1.6283442 -0.9273408 -1.285033 0.6293081 1.909066 3.5755045 3.3119092 -2.3923545 -0.93028915 3.8535233 1.0394759 -0.036711425 6.0957136 -1.0423943 -5.261573 1.5976009 -0.7266598 -5.639832 -2.9398456 1.1228992 -3.4054737 0.4489398 0.4865374 5.493815 -0.51616526 -3.8346813 0.54162234 1.0578587 -1.582214 2.577848 4.2320633 -0.21156015 -0.8533361 2.409158 -3.0863886 -1.5370717 -2.1220274 1.6843014 4.8208766 -1.9061422 -0.96691 -0.5797827 0.53491765 -0.64526725 0.43943444 2.2816565 2.0188491 -3.8612773 3.1973364 -1.426533 1.2366191 3.5901232 -1.4277993 2.5720837 -1.177202 -0.06086071 3.6679823 -1.9643246 -1.4295747 6.1719394 -2.4694097 -2.2923098 2.039599 3.3199868 0.3713055 -1.9814208 -3.5268269 0.76536465 -4.3359156 0.6496949 2.118707 -1.680911 -1.1245539 2.2426934 1.4157355 2.2632008 -1.2696807 0.37469858 -0.6562426 3.8783975 -0.4230974 -2.8383698 1.6980199 -2.1969204 3.8291578 -1.8713772 2.5683022 0.3005095 -1.2026997 0.40575418 -1.0536363 2.5744371 0.43371573 1.4072521 -1.757967 -2.294117 0.6213747 -4.437878 -2.3871129 0.48921788 3.114244 3.1932015 -3.2036781 -4.529316 -2.7422917 3.9630842 -4.744193 1.9251112 2.8364065 -1.1407514 3.4548283 -2.41609 0.05521942 -0.76022685 1.9294504 3.25927 1.4482234 1.3662229 -1.6429287 -0.58978355 3.5756235 -5.3057966 4.3653097 0.68198 -1.6322274 4.025752 0.86285865 0.5603859 -2.7310746 1.6354581 2.7313452 0.9537897 2.3279123 1.6373414 2.8427558 3.9301095 -2.3155293 0.3882515 -0.031272866 0.4183741 0.8043179 -1.5574421 -3.7513113 2.4734695 -2.4405932 -0.71874344 -1.3031002 -1.1768389 -2.7950802 -0.4413038 1.7466339 -1.4009153 2.038558 1.6507735 2.3335676 -1.8611283 -2.6639311 0.64205825 -2.6670923 -1.197082 -5.7872176 0.5683925 4.3337073 2.4796076 -4.6068025 -2.0756583 1.1351061 2.5461988 -0.32844716 1.251686 -1.6221757 -1.4183911 0.044935167 3.9872751 -0.2251219 1.3442792 -1.8383261 2.2347722 -2.7834477 0.03337261 1.1491609 0.17489246 -2.6327279 0.19334716 1.4275552 0.9812924 2.723323 2.4214365 0.5224978 -2.7961588 3.10139 0.38281316 2.218227 0.21246536 1.0547732 1.9776831 1.9218357 1.2457587 2.2268982 3.2623494 1.5433116 1.6907133 2.0262241 -0.079617575 1.4004561 2.2809017 -0.1384776 -0.22012961 -3.1608121 -3.630847 0.60900444 0.9953047 1.427093 -0.6725237 -0.99034667 0.5114544 1.4132057 -3.6426735 -1.5917828 -0.25086838 0.09487976 -3.1568809 -1.4919431 0.6332863 1.3065219 2.7532423 1.3466526 0.7341061 0.52549565 -0.33815622 -0.2569138 1.6585827 2.1058645 -0.04659661 -1.0599247 -4.274951 -1.7163558 0.9299146 -1.395318 1.3439962 -2.5460217 -1.3662843 -0.9755177 2.4559178 -0.47803387 -3.1001909 0.25541565 0.29021597 -2.1015928 -0.6266714 0.37321848 3.2352936 2.0407891 -1.5177904 0.61951506 1.1339108 -2.3034542 1.02876 -2.0093117 0.35958952 -1.6825294 -2.4439285 -0.036215782 -1.4138511 1.9528676 -1.3482444 0.24571638 -1.2759941 -1.0981365 2.6155777 3.3133378 -0.60562015 -0.25109378 0.42115477 -1.2775022 -2.5571313 -3.4279037 -1.7477132 1.308905 0.8955016 -0.48166388 -2.7649424 -4.9320226 0.13219605 4.654592 1.8663265 1.4700358 -1.3806623 5.865404 1.5590612 -2.5191917 -4.2731934 1.590436 -0.5132624 0.78048825 1.6440812	Tricyclene is a monoterpene that is tricyclo[2.2.1.0(2,6)]heptane bearing a three additional methyl substituents (one at position 1 and two at position 7).
148192	-2.2002814 7.9662385 1.1428446 -12.505456 -4.521312 -13.572406 -9.042798 4.8348074 -10.717276 7.433727 15.325636 -8.308168 4.6816487 8.126933 4.9624305 -7.490348 9.040602 0.21746501 -17.621164 9.422613 -13.743215 -4.9191537 0.061554246 -15.859863 -7.494628 -4.21452 4.6423774 14.830721 -6.89991 -11.186597 0.5986388 -2.7109268 2.927915 14.298938 2.6698732 12.606706 6.6622996 5.9602504 -0.03438127 8.530888 -4.246275 4.29317 0.8764535 -8.384385 -8.532201 -7.527986 13.656436 -5.158202 -3.223311 11.109971 16.07466 3.092671 8.157931 7.0222993 4.9403534 3.794704 4.5004406 -5.635767 -7.9376183 -3.1996381 0.97785 -6.4655585 6.800107 11.006635 -5.954497 4.0412397 4.5461273 0.21283017 0.39853942 6.736269 -4.4678206 11.974616 -13.040404 5.9787545 -5.422941 1.5238827 -13.030403 5.5542574 8.089555 14.5504 -5.685651 -4.7367187 2.3845606 8.166395 3.280264 -7.4032903 4.6119304 0.6787002 16.56771 -1.5512307 -4.9597073 -9.468788 0.51088196 9.060828 2.5164135 6.837499 2.5290227 4.416025 -6.363842 2.7425835 -0.038581837 -2.8558042 -4.6490564 -8.721995 3.773211 -3.0476723 -6.015843 -5.4886417 2.367936 13.2415285 -12.15682 -15.421913 -18.256617 -5.6387215 5.002233 -4.868804 5.4034986 7.7037377 1.6190934 9.477921 3.6387925 -2.493899 -7.558319 -2.1564627 14.058356 -18.076933 17.044338 15.83664 1.9215648 9.535462 16.49486 0.17073604 -16.882532 11.792286 9.1481495 0.7500276 -7.901416 -4.863291 12.62112 4.557549 -9.437632 -5.735516 1.2841611 9.433043 22.679962 -23.258377 -3.7730446 7.371091 -16.373137 3.7646143 12.620474 -10.319491 -20.715351 10.407317 -3.5581934 -1.360699 3.1298842 3.7650433 11.228433 -15.058494 -9.224133 -0.8587995 -11.134214 -10.097847 5.657783 -5.054333 26.195362 11.903028 -9.488933 -2.9152613 1.6070871 6.8326774 9.234602 1.1255773 5.662241 -11.505483 19.139942 12.726097 -18.116962 -10.834769 18.022524 -3.4432154 -7.1620955 5.9280195 8.959736 0.88485444 -12.5099 7.9324546 -0.06946901 4.760986 14.6526165 0.40380797 2.0992718 -11.595493 -0.6195091 -1.0296808 6.3418097 -1.028993 1.9277296 -0.6685777 -1.9912975 -13.528897 4.598381 7.2336392 -3.3959146 2.2723584 2.433302 2.9437444 12.821078 7.168125 3.9533858 9.805128 4.183763 3.5611403 7.9818916 11.039698 -12.399651 7.771322 4.1788764 0.68867666 7.100831 -11.6096325 -9.7849865 -2.053978 -18.608788 1.6706327 9.541446 0.74145204 -3.5514953 1.1852088 3.4037452 16.004221 -4.6491117 -5.8868732 1.4768152 3.91411 -0.75205636 0.5052633 0.049773254 -0.7407862 6.157198 -0.78213227 -0.71011734 -5.0248213 1.3894848 -4.1784663 4.3619595 -2.6236298 -13.022089 5.769444 7.1176014 14.157707 10.320069 1.0335749 -9.502914 0.004152611 8.6574545 -7.526518 3.4815917 -5.8590484 -0.039936945 -3.2780573 -11.182424 1.3931559 -6.7764072 -1.844687 -0.94483685 5.6652393 9.334217 2.8205614 1.561316 -4.7513976 4.6026897 13.3413105 21.932718 -12.005676 -0.47266522 8.44181 -1.2702856 -0.21674272 -18.047825 -7.9751363 -13.325643 13.680037 13.857901 -1.0385821 6.5216713 -1.4175315 11.658117 -1.2213519 16.122335 2.1070693 17.920668 -12.098075 0.22160913 -14.554879 0.54635155 8.835605 4.199076 7.7466173	Atazanavir is a heavily substituted carbohydrazide that is an antiretroviral drug of the protease inhibitor (PI) class used to treat infection of human immunodeficiency virus (HIV). It has a role as an antiviral drug and a HIV protease inhibitor.
442154	-0.46174866 3.9776602 -1.6286254 -2.3155856 1.2482376 -8.936383 -3.9313097 1.8994865 -1.5360565 2.023358 5.0526733 -5.8759756 0.5484606 9.221884 5.903801 1.4385169 4.6976504 0.049218297 -10.200797 4.888248 -3.6657345 -6.534944 -0.7226314 -5.4863205 0.99355984 0.9979554 0.4118571 7.612595 -1.3848745 -1.0501196 0.5646783 -2.3081686 4.1935587 4.1708083 1.408077 1.9140555 1.534168 1.7255254 -1.3246696 -2.999453 -3.9041967 2.4635174 2.135989 -4.4297934 1.4392474 -3.2104988 6.8681316 -2.9197197 1.0964853 7.4683175 5.0987463 -0.69033706 3.360973 2.1141934 -0.88200235 2.5833256 -6.637261 -2.0986245 -2.6174576 -0.46733487 -2.1960578 -1.7974353 -1.7552235 2.1970427 -0.3212667 -2.7432382 1.1263027 1.8135641 -1.9534457 1.7330961 2.6827264 1.2616196 0.11451273 1.3412215 -0.09254366 -4.5009837 -6.8774056 9.63692 7.169565 4.429869 1.8541443 -4.18725 -0.22569469 -0.6295224 0.7856792 -2.6076183 0.65016913 -3.6815445 9.02473 -3.4177203 0.41906697 -6.5364184 -1.310876 0.20124675 0.6274103 1.7017826 0.98367625 1.0248381 -5.55639 -1.1733729 0.61855704 -6.9092927 -7.888448 -2.1065488 7.1372714 2.5139716 -2.11517 -3.5158916 2.174243 -1.0670764 -4.52677 -2.3562195 -0.4898979 -0.84104407 8.608364 -5.8346624 1.7431961 -1.2847021 2.7616913 6.2144365 3.176925 0.38587725 -5.184568 -2.6443188 8.378754 -7.5528297 4.205777 6.2140985 -3.993838 2.5831227 1.8271891 1.6680167 -8.132663 -0.24226162 10.155264 5.3546453 -0.77601326 -2.976712 3.287846 6.746217 -2.4743445 -1.1375645 -0.19188774 4.5380974 9.22995 -5.97919 -1.8762892 1.4079533 -6.958569 2.0266757 7.7760315 -2.397835 -12.298833 2.397257 -2.636978 1.9936624 7.0609245 0.5078093 -0.12202296 -7.8437777 -4.0137973 -0.35492915 -1.6737692 -3.1803412 4.8754215 -2.0585515 11.389319 3.9508057 -3.1103282 -5.9228954 -1.192967 2.3669324 6.5885563 -2.056048 1.7185053 -1.3146563 3.461443 1.9012078 -3.729243 4.5734425 3.5448062 -1.1261008 -9.52742 -2.606571 3.7302344 -1.6472363 -3.3061764 -0.70282364 -0.7808485 2.2100139 4.5185156 -0.59474903 0.8588925 0.4528083 -6.5307164 0.6129769 4.947822 -1.8862269 -1.2945496 -0.6501218 3.5284536 -8.044543 3.2674742 3.6537104 1.457518 -0.63187456 -1.3687071 -2.3131855 4.5912747 3.0364497 0.020390913 4.660003 -0.49945068 -2.4999113 2.891929 2.351105 -0.26330146 1.9580673 -0.84712636 -4.194785 2.9591033 -8.057945 -4.977449 -0.99585855 -5.34012 -2.8374214 3.3226388 -1.9584243 0.2595153 -3.2423599 4.9632516 6.649074 3.8430028 -0.3887614 -3.731262 -0.12818162 -2.1969247 1.9837825 -0.33203185 -4.413937 -0.16025212 -5.2059245 -4.735255 0.953749 1.8611035 -1.5636215 1.0605226 -0.2304422 -1.9658816 0.67377687 2.062919 7.4755387 0.8504357 2.318313 -2.3977358 0.017139524 3.0204415 -6.0541825 -1.255975 -3.6241713 -1.9550718 -3.8721113 -4.268281 2.7136753 -8.038982 -0.95608085 0.16305608 0.5663866 1.4771056 4.8502364 2.4041471 -2.3659148 -0.5020958 8.289532 8.489862 -2.0341759 3.6996133 4.251233 1.5477935 0.23119834 -8.262113 -6.133486 -3.962118 5.8319244 5.284762 -6.1797733 1.2834597 -1.41259 7.983834 1.8283566 0.15962002 -0.37450254 8.111205 -1.275073 0.9938329 -6.4961314 3.4701385 -4.730271 2.466093 3.9088976	Afzelechin is a tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 5, 7 and 4' respectively. It has a role as a plant metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a tetrahydroxyflavan and a catechin. It derives from a hydride of a (2S)-flavan.
6971042	-0.45081905 4.6821446 1.9477714 -3.0899343 -3.3614333 -6.6216364 -2.1537046 1.1862047 -0.84107727 0.9682792 3.524069 -4.3813477 -1.6101925 0.9212147 -0.98883146 -0.26239637 -1.5475172 -1.1517859 -6.639842 2.6116862 -5.0794744 -4.8205614 -2.1147401 -3.80397 -2.0569088 2.1427226 1.7637618 2.0250225 -1.0891876 -4.5594583 0.13253021 -4.0699787 -1.2100605 2.5103533 3.5420728 2.811402 -1.4441719 3.1276944 -2.0022018 3.7341383 -3.0822923 -1.1034766 -0.8151948 -0.9673509 -1.9918576 1.54904 0.0067797164 2.3424513 -2.330031 3.992807 4.2234154 0.97592354 1.5056702 1.7173401 2.8860192 0.38735458 2.3250077 2.0673497 -1.4859567 -1.0836318 0.016756188 -3.3328505 2.8442862 2.9018104 -1.2774752 0.356393 3.1680436 0.31004363 -1.2773182 0.18224025 1.4157469 3.8302798 -2.611377 -0.30800146 -3.2470055 -0.705686 -2.6489222 0.5517773 0.12962201 2.1124704 -2.843414 -3.4115212 -0.27672493 1.0251797 1.8590376 -3.338683 1.9838954 3.6442082 3.6160812 0.97172093 -0.53025556 -2.4030006 -0.93217397 1.1706216 0.67007995 3.4695349 0.43819273 0.82626307 -2.6327891 0.252621 3.0783195 -0.24524713 -3.214646 -3.5403364 0.083962 -2.7340841 -2.832245 3.2749019 -0.15391962 0.3657989 -1.2652284 -3.14043 -2.0305693 -0.5518391 3.1476047 -1.3982131 -1.5553001 1.4602629 2.366787 2.2661972 2.2086382 1.1395332 -4.3988605 -0.6309581 0.5559369 -1.7134215 3.336989 5.713945 -1.7764872 0.42888662 2.4579272 1.9788225 -3.464337 1.926824 4.4831014 -0.55693275 -0.6581976 -0.92195654 6.8281713 -0.38707635 -2.1648993 -0.5676009 0.35844517 3.4083226 5.5888906 -5.0058074 -0.22039603 2.2881114 -0.2573795 0.8210157 0.5014161 0.6100282 -5.362143 0.40558293 1.665595 1.0921826 4.011446 2.525261 3.5884361 -0.9132015 -3.5436232 0.5611743 -0.68984634 -2.9598632 1.2819704 -1.207115 5.662727 -0.42703882 -1.3206596 2.655699 -0.08445531 3.9781322 1.50226 -1.5125934 -1.8822367 0.5834888 5.747229 5.323021 -1.8533043 -5.25592 -0.36502922 -0.9925953 -4.5756364 2.0259788 1.2112765 -0.84714746 -0.23517166 0.27963874 2.7463758 2.2477694 2.8145282 4.204364 0.79025084 -0.79626286 -0.123083904 1.8850029 1.9162413 1.4486523 -0.58782166 -1.6526699 -0.9289583 1.4882274 2.3648636 2.0709274 2.4021757 -0.7993454 -0.4119193 0.33922338 2.0054505 1.1415536 2.8106012 -1.1550303 -0.6305722 1.3850315 -0.0397294 1.9838358 -2.843224 -0.081452355 2.8057926 -1.3666602 -0.59676325 0.6364107 -0.117518276 2.741511 -4.4958663 -0.9849553 -1.3192228 1.9208788 -2.9465275 2.537257 0.60024035 2.2625868 -1.4760972 0.14741488 2.5487285 -3.1273084 1.7311735 -0.27971223 -2.7237763 -1.5602297 0.560158 -0.55679005 0.542422 -1.2683349 5.0675426 0.23819686 -2.0137277 0.061736412 -1.2618712 1.583581 3.6187272 2.133331 -0.5822913 3.4068153 -0.08396754 -1.3574568 1.9331018 -2.3374226 -0.29103363 1.694032 1.6374965 -2.5325897 0.492877 -0.5292868 -0.17761603 1.4207455 1.9248946 0.28631493 3.8939595 -3.1452827 1.5577056 -0.027505293 -1.8080212 1.1182554 5.4812603 4.1790733 0.21980925 -2.7935495 -0.479518 0.113325834 -0.877528 0.34547243 -0.34777856 0.63508505 5.6242356 -0.952162 -1.3699065 0.7553302 3.578785 1.4126575 3.9432163 -0.5312854 4.9574475 -5.1372695 -1.1513199 -4.776298 -2.7702017 0.30135736 3.678318 1.7530887	L-xylonate is a xylonate. It has a role as a human metabolite. It is a conjugate base of a L-xylonic acid. It is an enantiomer of a D-xylonate.
13291627	3.6725109 5.4880915 0.9220484 -6.063538 -0.24961555 -6.770883 -2.9086924 4.0729766 -6.243166 4.92586 7.1815796 -7.808863 2.9539897 1.4796119 0.7840751 -4.60922 2.3159723 4.308312 -10.437585 2.7077167 -4.3000994 -4.033256 -1.175879 -10.465131 -3.8366525 6.024578 3.193566 10.754495 -5.9139333 -5.8000584 -1.4343239 -3.8044043 -1.5439152 6.072582 8.746787 6.652927 -2.4132295 8.951326 -0.7799157 5.9364347 -0.77343935 -6.2633724 -0.077435404 -1.1802771 -8.462367 1.5818039 -1.6950973 1.7045325 -1.6191936 3.3872292 5.6157646 4.051273 4.392784 5.3092456 2.3193798 -4.5988693 -0.5780766 -0.015007198 1.8009412 -4.0840635 -0.18700679 -8.624914 -0.034028225 10.003397 3.331242 -0.25754076 0.8671536 -0.10703343 4.4739213 -5.5630107 3.7292895 -0.46317434 -5.555005 3.6051264 -1.5971662 0.522662 -4.3813095 6.377236 1.602605 3.119742 -5.0271115 -1.5963674 0.634265 8.177112 1.7445629 -1.5846289 -0.81629324 1.347139 9.257067 -4.6763964 2.7341602 4.30462 5.923441 -1.0062577 -0.38663107 0.14749196 -0.021368943 -0.5936764 2.130266 3.8379178 3.9694848 2.2639117 -5.3658366 -2.076655 -6.0362573 5.724445 -1.5018901 1.0208938 3.5175614 7.702121 -5.529278 2.081124 -9.022695 -3.1907167 -0.5820857 0.11076748 -3.511756 4.624985 4.829526 8.9708805 10.880402 1.9539912 -1.6506858 0.43464085 4.9648952 -14.477073 7.208285 9.614471 -2.482036 5.8286285 8.997151 -5.3167176 -3.6733987 2.6465974 6.389582 -4.3832307 2.2735288 2.4147725 12.299501 1.461138 -4.9750113 1.2219985 2.7819185 5.241942 9.001566 -13.127455 -4.934889 7.6171193 -6.1487436 0.18935378 0.4676656 -1.2323275 -7.5398993 2.8964753 -1.9426163 1.8002876 2.4408607 9.133747 12.904313 -0.78372747 -9.947827 4.6890473 -2.2972708 -5.812374 6.290452 0.11106631 5.1721344 8.75767 -3.9333358 5.159901 1.7310599 8.795845 -1.6430459 2.3820732 -2.865289 1.3091961 13.127327 4.5877976 -8.4535675 -8.314066 2.6435804 0.9544959 -6.7711577 0.12884024 6.3704906 4.656972 -4.6507936 -0.8793113 4.2351956 7.045271 3.8498425 11.19049 0.1281344 -2.8909495 1.0338149 4.361887 4.964265 4.4411526 5.941554 0.95729995 -3.0916026 0.9274822 2.5463593 1.876747 2.6568522 -5.3547745 1.0769563 -2.7056806 2.6214497 -0.8262829 -2.5105917 1.518533 4.447555 -8.596901 2.873303 -2.7008507 -3.499695 -4.1431165 7.0828977 -3.225915 -2.6705208 6.854772 -4.370493 4.7613554 -14.254438 2.3326902 -6.079472 1.6783503 -4.5932856 6.167406 2.7900882 2.0005603 -2.3019078 -4.341158 1.9946315 -1.0200099 8.191282 -2.2976637 -5.940338 -4.426298 -2.2586966 -2.0031633 1.4541609 -2.8993585 1.3536423 3.6668823 -0.2811622 -2.075646 -4.166992 6.355366 6.764971 0.79006076 -1.4276512 2.0520852 2.0431302 -3.609149 7.535671 -3.2073448 -7.006907 -3.7673965 3.0102804 -6.201255 -1.7640722 -2.993977 3.7273498 2.047946 5.5448866 -4.1206203 6.849095 -3.1388419 -4.9679303 -2.5192807 1.8094355 2.710235 0.49987695 9.841152 -2.0738425 -0.14400166 4.957018 -4.5148754 -6.613028 2.8484285 -2.910467 -0.5450281 7.425834 4.0153327 0.6552543 -1.3694513 7.228481 4.966088 6.781637 1.9376824 4.875563 -1.0390652 1.4908605 -4.195923 2.7530112 1.062577 4.819386 3.7673106	9(R)-HPODE is an HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (R configuration). It derives from a (10E,12Z)-octadecadienoic acid. It is a conjugate acid of a 9(R)-HPODE(1-). It is an enantiomer of a 9(S)-HPODE.
126843513	5.5988774 8.506428 2.3112695 -0.3831848 1.3624916 -7.3228707 1.9266845 7.333156 2.6341217 4.433852 8.257254 -1.9409375 -1.2833135 2.9307158 0.8213211 -4.7211857 1.0018831 1.6705879 -7.061974 3.5359652 -6.953723 -6.056523 -6.1078186 -1.4423208 -6.946421 1.5934255 -0.78438824 5.1923113 -3.6597397 -3.417239 -3.129441 -1.4049304 -0.23891333 2.8165917 7.670935 3.2629476 2.8192978 4.8764977 -2.2402902 0.06490143 -4.751172 0.5170257 -1.4870943 -5.089361 -5.0397973 3.7486045 5.070641 -2.1741123 -2.7349665 -3.822004 10.222952 -2.8916955 5.4748898 2.596511 6.8995314 -3.0981147 -2.025102 -2.8342507 -6.8576393 -3.0607255 2.9972782 -2.319322 1.8562676 3.827901 1.0596486 1.8444073 2.947158 -1.0914782 5.840832 -3.006926 1.6095028 3.9845915 -7.409259 2.2113466 -0.2167855 0.56534135 -7.876371 1.6013315 1.371745 0.52541214 -1.5543255 -4.963347 -1.722763 -2.6699479 -2.1668901 -0.08685471 6.1113286 3.601099 4.3067703 -0.63087404 -1.0744781 1.4313514 2.382634 -1.1914412 -6.158399 1.7602609 8.206336 -2.2666404 5.4602556 0.0061923265 6.293974 3.9055753 -4.0449696 -1.9854293 -5.0445065 -2.4913688 0.1365771 -3.4778457 4.9167676 6.3689556 -7.404625 -3.1660254 -2.9982786 0.8901159 6.5772533 3.7331574 -1.6657732 -3.7259617 3.891513 1.2726743 8.057323 -0.3101249 -10.131321 1.0733969 2.853296 -9.078835 8.084902 6.8316293 1.2457803 6.168604 3.1197255 0.7401373 -5.90921 3.6401434 6.048536 0.5807892 8.394243 -0.05945685 7.541471 3.3731332 1.3003201 -1.1556436 -2.5010157 4.4563103 7.178539 -6.3842425 2.4449987 10.013556 -4.998129 0.86159426 4.3571124 3.0248725 -8.61738 -3.7339628 1.7703947 2.7743583 5.02759 7.4803696 5.3309045 -1.2608294 -3.0623856 4.191977 -6.95981 -1.6323133 3.1369889 -4.8164945 4.5500603 1.5705978 -8.136002 -0.2556048 5.040198 7.372363 2.0525513 -3.1912317 -2.9881363 -3.5606756 8.688586 2.6754825 6.819635 -1.8423624 -2.3584633 1.6904463 -3.261588 -2.135119 -0.38068992 -0.8142692 1.8447009 -0.78959036 1.3720857 -1.124842 1.5265242 8.417715 2.7064226 -0.08456801 -4.8637433 0.5139998 4.0712132 -1.6896951 -5.0732007 0.0666596 -8.187797 -3.457305 5.0079837 6.807688 4.2289214 3.7638063 -0.7249882 2.0013828 5.436318 6.323938 -1.3040564 -1.5530313 -1.4505255 -0.6199655 -3.525804 -1.9116774 1.0451599 1.8176471 8.560105 1.458657 -3.6164749 -0.39196804 -2.47263 2.5827599 -2.3556938 -4.297635 -0.95953834 -1.0932103 -1.6742225 -0.7328769 -1.4763768 4.5319138 -0.049601704 -1.2646734 0.73705274 -2.255019 5.8299913 -5.466611 -1.2225041 -2.3191998 2.5419605 0.68735385 0.92257833 -5.3766346 6.17374 0.06465829 -0.867408 1.6963396 2.1969032 0.35431248 1.6275456 0.35259172 2.8040385 0.12309939 1.0398201 1.8943019 -0.012385011 -5.258165 -0.7957233 0.058643103 1.4680687 -0.9070643 1.3822716 -3.9771748 4.250195 -2.1418564 -0.21819735 -0.21866357 2.3451626 -2.4080033 -0.7632216 3.482822 5.6992707 -4.9116664 6.3854876 4.5626297 1.3896328 -7.856297 1.0176066 2.9188423 3.6968737 -4.781633 -7.7147636 -1.0229262 3.900282 -3.9455943 1.6510905 -3.8455033 0.6885531 -0.25360423 4.4954567 0.69690716 1.6608393 -2.9991767 2.4499981 -0.8948004 -5.716336 4.019938 3.1214886 4.143205	Glycolaldehyde triphosphate(4-) is an organophosphate oxoanion obtained by removal of four protons from the triphosphate function of glycolaldehyde triphosphate; major species at pH 7.3. It is a conjugate base of a glycolaldehyde triphosphate.
71768106	3.8058665 17.270481 5.210775 -2.684337 -3.6273224 -37.863144 -5.6849318 -3.7462788 24.213186 16.513601 5.6604896 -11.948285 -20.448835 27.720778 12.863247 -2.5854914 23.214828 -15.270054 -51.427406 25.079172 -15.138115 -35.503582 -29.279825 -5.32661 -27.125196 7.773191 1.1712288 26.475388 2.994288 -15.966892 6.3159556 -0.7125204 2.620006 19.376541 43.710045 -4.1998153 -10.264133 22.529524 -4.860282 -3.21979 -25.5744 9.518779 11.7895 -0.4669586 -3.6608503 -5.2985187 -0.23605245 8.859118 -3.227111 40.754284 16.058647 -13.9392605 23.632996 -2.8071032 27.07208 11.116436 -9.234868 24.62856 -9.509159 -1.2641951 15.08426 -19.275766 -4.4637513 25.269003 -13.30842 -6.557669 7.594861 12.226194 1.9382844 -18.89156 -7.328809 9.813593 -20.00788 7.3136168 8.986138 -15.761512 -27.911049 31.463919 1.5735908 9.891379 -18.140488 -11.57154 -6.4662185 13.512608 9.726729 -10.362809 20.56709 -2.538946 25.978922 -12.203122 4.0532174 -2.5114975 -6.0378003 4.9236307 -5.2039046 -2.1806166 9.275222 8.137291 -3.0352557 -9.319621 16.10224 -14.355478 -29.922106 0.43880802 24.280607 15.48077 -7.5556836 -9.035279 -4.232435 15.272389 -20.261492 15.422416 14.946867 -5.403387 34.743965 -22.960114 -8.2144785 5.776114 23.413006 21.125355 19.321424 10.617505 -23.689848 -8.1466675 20.549156 -47.981365 36.90895 15.438931 -26.40527 22.590946 0.7460114 7.078276 -29.501263 30.339455 46.65396 12.665772 15.590881 -1.9767082 30.989985 31.310728 -20.77153 0.5225293 8.48092 10.471006 34.53906 -15.721835 -21.008657 32.1215 -27.665482 4.5520244 10.6329565 5.7047644 -20.926918 7.729755 4.549195 8.43809 36.137672 21.633493 38.425526 -11.94752 -36.233368 4.060459 -20.889503 -4.5098224 -3.96649 -3.4480357 57.366882 14.521308 -23.905285 -3.5952399 15.216171 23.568174 11.851606 -3.3952148 -9.273118 -0.9259566 16.853071 27.278168 -6.374675 1.7702022 -24.754484 10.975706 -25.545588 -0.9380415 8.370079 -7.391145 2.6598258 -13.227453 7.7418704 -0.17672396 18.381529 15.234498 7.220877 6.2341304 6.8261533 13.280009 10.993123 -0.24884078 6.3118663 8.425861 8.8323555 0.09428621 16.421555 32.02369 16.32831 4.9575996 -1.5752163 0.22377001 0.31494975 19.79821 3.6651742 -7.7777367 -21.48318 -17.83687 -7.131015 15.711783 0.92439485 -3.4071748 5.579034 -9.121022 2.1936285 -12.089423 -2.9536498 15.387798 -5.2049747 -26.31674 -20.945808 5.0640645 11.997586 14.313758 -0.011989534 1.7725801 14.177169 2.3348057 -3.1187446 5.0273356 23.782091 1.06683 -26.34241 -21.1188 -11.847785 -5.6264076 -8.40392 0.12136485 8.646061 3.0529134 1.8613867 -5.4819903 -6.457128 -12.054266 7.874301 6.7337255 -14.4146 11.564147 14.053523 22.736526 5.523991 -29.811481 -9.388936 8.934661 -23.403917 -5.1460934 -0.608731 -1.6626726 -3.2009068 -14.199385 12.423907 3.3653455 21.007341 -4.127251 0.37206447 -1.368327 -4.693203 9.161634 34.902252 21.832922 -3.977909 -11.490978 6.825505 3.6451862 -9.614612 -11.3327265 2.2833655 3.6709151 15.19213 -23.437992 -26.496061 -9.369793 32.391994 11.899582 7.6477957 -11.2277155 44.19434 -0.32374462 2.431748 -35.25681 -1.1898385 -11.2903385 15.114817 11.350313	26-desglucoavenacoside B is a steroid saponin that is avenacoside B lacking the 26-O-glucosyl residue. It has a role as a metabolite. It is a steroid saponin, a tetrasaccharide derivative, a spiroketal and a hexacyclic triterpenoid. It derives from a nuatigenin and an avenacoside B.
62436	5.388459 5.9146047 -1.4312576 -2.428373 -1.9133114 0.5072601 -7.446958 1.4245495 -6.0588436 4.014709 5.37653 -3.7218273 -1.0294144 5.8258862 -0.20908271 0.82416266 6.5936465 1.8160977 -0.6847513 2.9361792 -3.3179448 2.8409178 -6.5210447 -1.9847528 -1.9793904 0.38091192 -0.30953312 8.13348 -1.0066781 -2.4760594 1.092369 0.96902764 -0.7266972 2.3506587 4.1432657 -2.2450297 2.631945 0.7019225 -1.0078698 -1.3691658 -5.5349164 1.0609273 8.6956835 -1.016133 -1.1884854 -0.33459488 3.6876714 -4.1551695 -4.5015817 -0.49283612 5.213679 -0.86304 -1.2301806 -1.1689309 -3.926785 3.5540583 -1.2371458 1.9000074 -4.1226435 0.49247825 5.228417 -2.9112253 -2.4655972 5.8630514 0.67428756 1.7560425 -2.9157658 0.78776616 0.7999849 -0.15261987 -2.6845648 1.2602686 0.08500785 -1.7335806 2.328086 -1.6075319 2.3269374 9.858043 3.714666 4.9035416 -2.292352 -3.4639664 0.5302975 5.050635 1.3869808 -5.1356306 2.2484388 -4.4106007 11.161105 -3.7577143 1.5794646 -5.098525 -3.602245 2.5634058 -2.8094633 6.2689104 -5.110045 -1.0380249 -6.1807547 1.1467627 -1.5308856 -6.6114697 -4.7344193 -0.64696515 3.0516984 2.9654334 -2.9299319 -5.0558963 -1.9915618 3.661614 -1.2540213 -0.87219644 0.99429405 0.04338734 7.5793757 -4.3213844 0.87296706 -1.0024908 2.8699837 5.153598 -1.9217618 1.2582079 -4.3114104 -0.5021916 6.727033 -5.6631055 4.360518 2.4626288 2.8957264 3.7317562 1.9366301 1.9395998 -9.96035 4.717905 6.024372 2.2453997 1.5750479 -1.7812256 0.4240291 3.215401 -0.47015783 0.64100736 3.0193841 4.3451223 2.5447543 -1.7242224 -4.520464 5.3888245 -0.58644265 2.5238028 0.48738608 -1.9747331 -4.219223 1.1347483 -0.5027691 -1.6111865 0.28789908 0.41287738 2.5284913 -4.1455245 -0.6520165 -1.77401 -7.857352 -2.8880699 -3.7641873 -3.386629 8.394058 3.153746 -1.167189 -3.4040222 -3.4998305 -1.9250731 3.442797 -1.4423395 0.5146355 -1.2620847 -2.483201 0.97853494 -5.9639754 1.4655918 3.7445254 1.2416569 -4.993407 1.6749945 4.450552 0.18204886 -0.99175096 1.4864054 -3.7548785 1.4284202 6.1696806 0.19901662 3.984551 -4.0323744 -4.3616905 0.08514702 2.9728513 -1.6251274 0.11996347 2.498086 5.065815 -2.460299 1.5905591 3.7227972 3.735464 3.7204702 3.472621 -1.2058736 0.81885237 6.3924856 1.480228 0.14420408 -1.2919827 0.34877643 5.538471 -0.7858563 -0.23573315 -5.1159787 -1.9113314 1.981714 6.1058407 -6.7154016 -3.2475815 -6.5616984 -2.275525 -3.4272187 0.5824423 -2.5711336 0.08913033 1.6170623 -3.207409 0.31639642 4.360136 0.55034065 0.39102352 3.043642 -2.7765148 1.0082763 0.9525964 -4.6863775 -2.5897284 -5.21734 -6.8607883 1.2573746 -6.710344 -1.7656128 2.4272916 2.464417 -5.0428853 0.36600542 4.1191626 4.3264875 5.521712 -0.7447727 -2.4857893 4.09008 3.0177736 -4.25343 0.351916 -6.5497417 -5.9793973 2.4418008 -5.0758743 2.792965 -5.6143465 -3.9358175 -2.8007863 -2.2156858 4.121486 5.1376076 1.0788618 -0.41669005 -1.316955 6.590099 7.574463 -5.417435 -3.0838761 0.13510187 -5.3403983 -4.4351034 -7.6939597 -6.378436 -6.1521974 2.993358 0.6688906 -4.6553693 -0.7723572 -3.0996294 3.2553291 1.2284172 0.9474063 0.025336362 5.1201234 1.4844456 -0.089203164 -5.2085752 1.1429175 -1.8100296 -2.1770623 4.7704425	Rolicyclidine is pyrrolidine in which the hydrogen attached to the nitrogen is substituted by a 1-phenylcyclohex-1-yl group. It has a role as a hallucinogen, a NMDA receptor antagonist and a general anaesthetic. It is a tertiary amine and a member of pyrrolidines.
42604345	-2.5110903 3.8787072 -2.1586175 -1.5051194 0.28421512 -6.201332 -6.4126053 1.4051459 -1.4920318 2.5243247 5.241877 -6.0452447 0.6084833 10.355624 5.096125 -0.070408925 3.3909976 0.364918 -9.16947 5.2324114 -2.0994277 -2.5033157 -0.9465127 -5.3664083 -0.73240894 0.52836007 -1.613673 8.539746 -0.1744467 -2.867521 2.4505403 -2.0079412 4.3322587 4.703086 1.3200759 2.9272237 1.1616398 2.3797312 -1.2957072 -2.0369196 -4.233115 3.4893787 2.9287457 -3.7845876 1.0549573 -6.0499988 6.925544 -4.1318674 -0.035709366 4.9521785 5.6118083 -3.0692081 4.2712574 1.9837452 0.087999515 0.97930294 -4.4446316 -2.1679184 -4.238539 0.22446667 -1.2495711 -1.166 -3.8691776 3.5975103 -0.6971073 -1.4049886 -0.04814274 2.262146 -0.8093837 0.4796204 0.09420928 2.1905005 -0.73316205 1.2163945 -0.17524095 -2.4770947 -7.2696877 8.061952 6.29792 5.0348473 1.480253 -2.6899247 1.5565434 0.15999466 -1.1023886 -2.6827474 1.3848237 -4.911373 8.7588 -2.6334262 -1.8460631 -5.038433 -0.21097712 0.41383338 -0.0143496245 1.0782458 1.2681669 1.5390823 -4.4884863 -1.5544372 -0.5909243 -6.289043 -6.4915357 -2.159516 5.7060375 2.3529274 -0.5873821 -5.9977403 2.2796264 2.059826 -2.7101052 -2.6028707 -2.30652 -3.177409 7.7733235 -5.148134 2.4786816 1.173282 2.1139438 4.715368 2.2482448 0.7177797 -3.4162726 -1.0619534 7.955441 -8.861277 5.63794 5.1371026 -2.739673 1.6008435 2.3308673 2.1081731 -7.7324 1.5459511 7.5183716 5.7604322 -0.08060835 -3.0401037 2.3211687 6.574918 -2.8534477 0.116857275 -0.87682056 2.4034288 8.00019 -5.9659004 -1.5989773 0.46243662 -6.770143 2.43057 6.438411 -4.0042076 -11.216786 2.191797 -0.85941046 1.399711 5.284438 -0.708187 2.0059407 -7.6620574 -4.4233346 -0.48832247 -3.4288201 -1.9990144 4.131567 -1.2489963 9.546408 4.8937063 -3.7936985 -4.1939764 0.317126 0.46948588 5.5125084 -1.0297331 1.4161754 -3.69539 3.1532774 3.245976 -4.6622024 1.821347 3.8769987 0.6460348 -6.6508474 -2.0367165 2.9627938 -1.1433258 -4.538375 0.82903665 -0.85235596 0.9874822 4.3188066 -2.633799 0.072958484 -0.5298214 -4.0425563 -1.0014434 2.5711293 -2.3616514 0.64645547 0.67222273 2.731018 -6.2384605 1.8665415 3.6347225 1.3947694 0.59707993 -1.1218411 -1.6927137 4.4557853 3.4270382 -0.56734836 4.895502 0.657433 -1.4619123 3.205013 2.7540894 -1.1738045 2.6519175 -0.6819573 -3.5099232 4.1917768 -8.664987 -6.225999 -1.2896724 -4.960553 -2.3495507 4.821861 -1.5887924 1.2187861 -3.4181552 3.512449 7.904965 3.1333423 -1.4884402 -1.9981222 0.83639985 -2.3625228 1.4089735 -1.2372619 -1.7629017 -1.4296504 -5.1445913 -4.2875013 1.0177684 -0.42548767 -2.4878514 4.030638 -0.22285572 -4.1043835 0.04306899 0.84237283 6.795638 3.0948417 0.8881118 -2.9398613 0.4210662 3.1662223 -4.8812594 -1.0061897 -4.2857275 -2.8715482 -3.0769002 -4.731171 2.7218125 -7.1917186 -1.8588417 -2.4274693 1.0055599 -0.02861236 5.028252 1.7636595 -3.7616954 0.7121555 7.2697916 9.5121 -4.5673065 3.67287 5.3927326 0.98283696 -0.14862241 -8.48707 -6.698983 -4.5886564 7.4365807 4.365505 -4.6692853 2.0629315 -1.8889248 6.362498 0.78566027 -0.011423074 0.91261053 7.890679 -2.2240596 2.28103 -4.9090114 1.3967903 -1.8114291 0.9078983 5.4483457	Conferol B is a member of the class of isoflavans that is isoflavan with a hydroxy group at position 4, a methyl group at position 7 and a methoxy group at position 2' (the 3R,4S stereoisomer). It is isolated from Caragana conferta and exhibits significant anti-inflammatory activity in the respiratory burst assay. It has a role as a metabolite and an anti-inflammatory agent. It is a secondary alcohol, a monomethoxybenzene, a member of hydroxyisoflavans and a methoxyisoflavan.
16213419	0.4034158 0.0385354 -1.2619516 2.898764 -4.7988105 -1.8188082 1.1825233 -1.0017543 -1.8257524 7.733639 0.60610366 -2.294085 3.0078964 0.65543514 -0.31656846 -0.13113636 4.6389446 -1.6421851 -5.7317243 1.6711782 -2.610416 -1.8647486 -0.7501111 -2.9366357 -5.264008 1.9209177 -0.748394 4.0496917 -1.4125634 -3.9540577 -4.0153856 2.8584836 1.6988733 6.73509 1.9701425 0.14173883 1.7749625 2.1528869 1.2320622 4.3224177 -2.0939567 -1.9214383 2.0008435 -0.043187924 -3.3093853 0.33984232 2.5671892 -3.4205484 -6.0830555 -2.6052728 5.697986 1.5756419 2.4655292 1.3936403 3.9749997 8.381945 -1.1452589 2.2636502 1.0034442 -3.6784077 4.1439743 -5.2971954 2.3738315 6.7258596 -0.6401984 1.0193584 2.2767196 0.63899386 1.0371629 1.1059163 2.1607208 2.7995257 -7.3835025 0.79467404 -2.379798 -1.2110523 1.2000724 -0.9658877 3.5916195 -0.41342553 -0.10984689 -0.40281087 1.1130633 3.7821512 0.66101086 -2.0267222 2.9670393 4.548832 3.4189832 1.9033267 -0.8385491 -3.8669906 -0.014718508 2.221709 -3.4662733 1.1218194 4.691246 -2.1441708 -0.12696919 3.6176326 6.0035634 1.543047 -0.24086715 1.0642382 -1.60678 0.032641493 -1.0757428 5.810339 1.6002903 7.2264633 -2.2990522 1.8394474 -3.553963 -4.086833 -2.4290035 2.9493895 -1.4318353 0.09387726 1.5568446 1.4012733 -0.54134035 -3.0640745 -2.2664497 -2.643339 -1.8411901 -0.5060791 3.4786909 3.4245055 -0.2920174 6.2659507 1.0278116 -3.4960387 -3.951401 1.2879004 2.7416322 -0.3378281 0.22171327 0.95910835 3.525199 -3.877504 -2.725713 3.0859482 4.4947267 2.449156 3.9144773 -6.2148175 -4.337432 3.8823662 -2.6307817 -0.040109545 -2.7447107 -6.061904 0.42664993 3.9910955 1.2868763 3.0421963 1.3817365 3.531815 0.6238351 3.2048936 1.883106 0.48641104 -3.5660012 1.646836 -4.5437403 -0.56160235 6.8136 4.215806 -0.42019743 -3.2562206 1.0255215 1.6290637 2.4806767 0.42295986 3.4789727 -4.1911345 7.6805 1.550179 -2.983899 1.1335367 0.84181786 0.13952346 0.054564208 -2.0065253 1.6222798 1.9384332 -5.3511705 0.9820571 3.141054 -1.6958888 5.7665462 1.3673759 3.23032 -3.1209812 3.4476573 3.8844414 3.8588815 -1.6091173 1.9858465 -0.17215203 -2.677611 0.6485846 3.1482735 0.8043427 -0.09777737 -3.9173665 1.1166992 -2.5827997 2.4842267 0.05303442 2.406616 4.803195 2.608142 2.8131962 6.4243903 4.3977747 -4.3068547 3.6552105 4.0823298 2.473549 1.3149273 -4.117449 -1.2606927 0.43870008 -6.2202206 -5.111102 -2.1905327 0.43624043 2.281783 2.0306096 4.5362563 7.0678587 -0.033108234 -0.3033021 1.365051 4.5942607 -0.8529578 -0.31107152 -2.0364578 -4.3282657 1.694498 1.9576509 0.34738868 1.9743223 -3.2392366 -1.8863313 0.61860543 -2.1208274 -4.0913076 -0.8046717 2.0387547 4.0180717 3.487585 6.0050826 -2.6820476 1.9992254 0.4464842 -2.0963383 0.8261988 1.3093777 -0.4330504 0.87792873 -2.4764245 -3.736805 1.3502672 -3.3593545 5.2859025 0.26291466 2.9572964 -2.2938359 -2.705923 2.0381155 0.7424903 2.5987046 4.538503 -2.8998127 -3.7889888 3.2645476 -2.7056756 -1.9907509 -4.2707458 -1.6479474 -5.6656413 -2.532445 1.9049451 -1.5380526 -1.6500041 -0.6657395 -0.168891 4.6738315 6.401922 -2.0102186 3.2781997 -1.5743339 -1.3986025 -3.9157627 -0.089206435 8.694479 8.327985 -1.2602302	Alanine-2,3,3,3-d4 is a deuterated compound that is alanine in which each of the four hydrogens attached to carbon atoms have been replaced by deuterium. It is an alanine and a deuterated compound.
121225528	2.9225514 20.300041 0.9230686 -24.743303 -7.9219937 -29.796886 -5.0886574 16.748535 2.719214 26.055029 23.455418 -17.929817 7.1548047 11.335336 13.648133 -22.809328 14.888441 -4.803692 -54.362926 -1.7239735 -10.467243 -31.469574 -24.737158 -30.151768 -21.698345 -0.13559861 10.89065 49.110634 -14.842573 -25.53103 -2.5896256 -5.296231 6.3494077 16.089695 42.58808 15.148645 -4.375455 26.714195 1.1637871 0.799383 1.6547256 -3.722843 -3.382324 -22.124964 -27.984762 10.127063 1.8039646 11.336028 -6.297569 28.681831 33.199696 -12.660131 34.274067 26.165302 33.153683 -12.483364 -9.992274 1.4856948 -12.153088 -23.102428 19.785484 -25.590832 7.9315233 35.574165 -15.487068 11.252 16.038563 -8.290833 24.530258 -6.715521 13.728706 17.473488 -44.728855 11.223172 -10.433429 -1.7106947 -37.986233 17.026527 11.864075 -7.885062 -27.818146 -9.027725 -13.515882 12.320229 9.830923 -3.4887235 17.46978 2.1140819 30.927803 -9.153888 -5.605414 10.993131 24.839045 7.4140472 -7.8438 -2.2617965 28.732794 0.47137615 13.653159 -5.4898343 22.80664 2.0971258 -33.539143 -13.867451 -9.396216 11.433463 -5.1148376 -6.1228743 18.685802 23.586805 -21.892881 8.341945 -29.591421 -4.290052 10.424539 -15.129646 -17.871279 12.143168 26.395351 37.93091 36.482265 7.3835707 2.900039 8.3543415 14.629201 -61.09614 43.880062 36.99755 -13.775659 35.16583 19.127346 -0.014408737 -40.085503 34.8668 45.637917 -3.1191444 5.805774 5.9986897 68.186485 36.449898 -24.344887 -2.3438718 -2.9085736 25.845411 42.317554 -72.05179 -10.315884 33.507767 -50.397587 7.3812985 -3.5108988 5.257325 -53.12649 18.318436 11.608036 1.0705146 35.427624 47.46366 63.69581 -20.703508 -56.07666 11.682742 -22.224932 -25.559448 17.126396 -8.721424 32.885365 34.04259 -36.354145 9.318206 22.140858 41.60912 6.2582774 5.3890986 -20.503256 -11.926256 51.91357 38.558937 -13.830585 -21.718256 -9.341438 4.876274 -30.13639 -1.847063 23.501598 5.9729743 -8.863933 -3.8480048 6.6066356 6.4412165 9.40021 43.892498 14.336653 -4.904577 0.52282935 10.011325 22.223034 2.5422945 3.7772129 14.214648 -9.609293 -3.5871868 20.44824 31.101667 5.4588995 -5.0876527 5.4851108 -8.629345 10.443342 13.960406 -14.975739 4.4371624 -6.1104407 -26.0031 2.5551803 1.5603553 3.5193095 -1.9932824 33.588276 -9.067839 -5.0599895 24.837988 -21.30892 22.263348 -40.511486 4.4819355 -19.498243 11.096413 0.083193004 14.153651 1.8955863 12.562023 -11.614717 -18.118744 9.852857 4.042178 24.603659 -17.835596 -26.586943 -27.280556 -2.3569517 11.072619 2.7569463 -18.862448 8.4489765 11.007903 0.08643487 -6.072514 -10.583558 21.77145 13.517386 1.8033495 -0.5206945 7.401897 9.4860735 -0.12362054 14.769993 -32.91406 -13.999638 -4.087556 -7.581656 -34.201523 -6.913764 -4.758507 9.600295 12.064515 15.557731 14.655282 24.553024 -13.892243 -11.585686 -2.819745 16.569942 4.545435 20.639538 35.9624 -4.344654 -11.844771 19.648495 8.8452015 -22.741188 19.82751 -18.293316 -5.071415 30.012049 -14.5873575 -6.5131817 -10.18972 37.450542 19.881063 32.13725 3.1656754 31.837452 0.44793606 5.7960916 -33.12887 -3.073699 11.977019 17.060858 13.426466	4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.
19987803	0.25984782 1.5205483 0.46141616 -3.1983037 2.8246148 -4.5600047 -1.5049796 3.5569496 -2.9844801 2.564067 4.7308664 -5.4912276 -0.48675755 -1.335232 1.1285762 -3.7923331 -1.6709492 1.2814775 -6.3969903 0.8518567 -5.8069515 -2.9232886 0.119469196 -7.3048797 -0.7069659 3.4887495 0.85761756 3.9475858 -4.739894 -3.0326426 -0.43914148 -2.1585774 -0.8113384 5.318474 2.9998317 4.4824333 -3.024018 8.009984 -1.2466 3.073646 -1.5434705 -4.833812 0.6738366 0.6631191 -6.2438064 -0.068642795 0.5808507 0.688124 -0.84863746 5.7435107 3.039312 3.6784937 4.282723 3.8635323 1.6096154 -1.8027443 -0.094254315 0.5310022 -0.24302249 -2.7192562 0.85924286 -4.8597074 1.6997166 5.017 1.1319172 0.31558824 0.12506329 -0.16309386 1.493381 -0.54094666 0.6329 -2.4704053 -2.2915673 2.7694082 -1.329621 -1.3193443 -1.7226393 4.339721 2.5507298 2.1700919 -2.706584 -2.169607 -0.8937587 4.960224 1.2247623 -0.8253228 -0.48040137 1.8504804 7.15053 -2.6787088 1.5978112 2.7201145 0.88497454 0.59768724 0.9257384 -0.32012376 3.3460429 -1.4619585 2.3225102 5.055467 0.08253217 3.2307842 -4.180952 1.3328434 -3.024781 2.6301436 -0.5018929 0.5652532 2.249654 5.1004353 -6.936322 3.0912204 -2.74124 -2.0294294 1.1734259 -0.6331434 -0.057992384 3.0560384 1.7985771 7.820965 7.220222 2.0141256 -4.6311255 -2.866673 3.2401676 -6.397792 5.252889 3.5809095 0.50223374 4.511206 6.3333926 -3.7188702 -1.9588101 4.1096864 3.466977 -1.9385518 3.8988101 -0.07897489 6.9794497 1.045104 -4.510431 -0.24890295 0.50927055 2.2171774 7.4352756 -6.69005 -4.4290524 6.6064925 -4.1328354 0.3133771 3.232008 -1.8547333 -0.91220486 0.91056484 -3.3764987 1.4567205 4.1888304 3.7915788 7.5352263 -0.6498015 -4.686348 0.38311532 -5.113734 -2.2762213 4.9780464 -0.29336742 3.8165038 4.373314 -4.1316295 2.2145898 3.3440561 4.941137 0.42874083 0.56507987 -1.3770055 0.59189475 8.373968 4.866394 -6.9372144 -7.183223 0.35343587 2.9342167 -2.8243206 1.5567068 4.273774 3.836048 -0.04877106 0.17224827 3.4459803 4.301556 2.2838392 7.211521 0.065791085 1.308917 -0.5501188 -0.47131026 2.348574 3.5129936 2.1172915 0.10520521 -3.9967468 -3.9425056 3.851417 4.307242 0.39110428 -2.3869023 0.27665555 1.0747466 0.5898995 2.490413 -3.8079343 -0.1379999 2.3286994 -4.0325117 1.3641226 0.28249294 -3.381822 -1.8487277 1.8708266 -2.3507912 -2.951456 2.6101718 -4.289606 3.1716676 -7.871863 -0.88127226 -2.3827732 1.6447327 -1.9665886 3.9982803 -1.1084955 2.5482206 -3.1286144 -1.2103914 0.29840398 0.89432883 6.2149286 0.7671518 -3.2121491 0.24590997 -0.13734205 -1.6722467 1.3583684 -0.7423625 0.8334999 2.4187214 4.2986135 -2.9186387 -2.895202 2.8509336 3.0558734 0.6214279 0.37921637 1.4218177 -1.2862719 -1.9901518 3.3899653 -4.1657553 -3.1935463 -2.5289607 1.4942026 -3.392349 0.28632602 -1.1217737 2.6624248 -1.7553694 1.0180854 -1.8569342 4.335973 0.19551933 -1.6863445 -2.9099662 0.99202883 3.3710217 2.23321 4.1602755 -1.8732295 -2.6733017 5.658101 -2.5736072 -3.983772 -1.2893444 -1.6135191 0.65043724 7.8275013 -0.04303494 2.7358892 -0.5023922 5.4739733 3.0857792 7.067424 -0.770598 4.641691 -0.49619064 0.9604001 -4.857884 2.0757246 -0.03119272 3.989038 2.9986663	Decylsulfamic acid is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a decyl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a decylsulfamate.
10830664	0.7373855 8.478674 1.0262679 -3.9460557 4.175582 -12.106863 -6.4931483 6.1922455 3.8950891 5.4182563 5.1478214 -10.013532 -2.9818494 6.277292 4.071231 -2.5483007 1.9560678 -2.379079 -16.039095 4.345133 -8.134387 -6.09605 -9.526063 -5.886229 -5.7796926 2.2034388 -0.81227255 5.494474 0.05982232 -7.92737 2.9384663 1.041721 2.096926 4.7956343 9.72857 1.3208501 0.4972415 7.486661 4.0350604 -0.60859865 -6.188247 -0.7632714 -1.9007221 -1.382579 -6.0798397 -0.9859407 1.4324672 1.4801115 0.7711417 7.6546197 6.5168724 -1.104786 4.7811613 4.342123 6.270529 -2.253596 0.623723 -1.4083533 -2.9984698 -4.450267 -0.07425073 -4.1151543 4.172005 2.8664489 -3.9729998 -0.12424112 1.4549363 1.8423591 -0.7612683 1.8918681 -0.073149815 0.017001122 -7.5530806 1.1816168 -2.0860865 0.2966116 -7.1671314 6.396512 3.113902 3.7828586 -3.8222709 -4.8771677 0.77126396 7.471244 1.16947 -0.35825047 5.626005 1.3737382 6.445358 -6.7813725 -1.1532779 -1.8249221 1.039275 0.049904622 -1.3173095 -1.4520353 2.837707 0.12211534 -0.112540305 -0.57142675 1.5048355 0.20177935 -7.318976 1.3933563 4.0133047 0.452591 2.824063 -0.08903776 0.7366184 7.554452 -6.7414775 0.50104517 -2.7237382 -3.543419 9.057888 -3.9835398 0.4218918 4.2509217 9.337211 7.38302 8.94198 -1.4814544 -11.244389 -1.2293905 7.1636963 -9.077479 14.734228 5.021835 -2.852268 7.979337 4.401266 1.2792671 -8.513871 9.770008 14.3236685 2.062269 2.2986825 -2.086529 11.892597 9.10817 0.40027744 -3.1670783 4.298704 6.725857 11.13145 -7.385026 -4.6575904 11.366355 -12.141202 0.86581564 7.763305 -0.3889817 -10.367514 1.4572183 -3.2398047 0.330647 10.6927 6.444565 9.786629 -5.7272315 -6.006153 -1.154343 -9.683815 -5.0450606 3.9555187 -6.964586 17.252815 5.8012137 -4.2699475 -1.1324662 1.502535 0.21031699 7.143124 -3.73825 2.8161154 -1.4015391 5.003801 1.9385252 -1.0842458 -0.8436204 -0.40737078 -0.22125128 -1.4829085 -2.8323045 8.361189 -1.5703456 -1.8364165 -2.3708458 -0.39025605 -2.0070875 10.370104 1.3334334 -1.0235832 0.06654852 -3.6392694 1.3772715 -1.7701573 -2.6076033 1.1191851 -1.4378022 2.0249097 -4.4877033 4.5387588 8.176546 0.6233918 0.9524799 2.1600823 -3.6643043 5.0320077 5.6755958 0.78747416 3.6540484 1.2716461 4.679743 0.9020617 7.947177 0.7269919 3.4720485 0.35242918 -2.9738946 0.1498959 -10.098302 -5.295465 2.2982943 -6.7511067 -4.5752745 -1.4349582 -3.432774 2.243932 -3.2281365 -1.7930429 4.2484035 -1.5740422 -1.8569973 -0.15360084 2.991762 7.1328864 0.22885738 -0.80062973 -1.8653402 1.2788764 -4.965987 -3.8345537 0.3715427 3.7946856 -0.2670363 2.8833313 -3.9926534 -2.754397 -1.959544 6.7812753 4.1485167 2.9296713 1.0027301 0.64237756 5.058933 1.2784169 -10.522442 -3.555101 -3.3861086 -2.8813977 -3.54583 -1.3162204 2.6243143 -0.07680687 -1.3150408 1.6067634 2.8154826 2.9694848 0.85237366 -0.21865867 2.1259809 4.6800103 1.7513516 11.084069 0.12271648 2.108317 -2.5346878 0.3795195 1.9043388 -0.5335032 -3.3587158 0.52513427 0.37032166 5.238295 -5.493929 -1.3569407 -4.743023 3.5362875 -2.9142466 5.989314 0.0012134463 7.7605586 -2.983919 0.73604405 -8.317122 0.59408826 0.7998624 0.6731546 1.7157063	Adenosine-5'-(N-butyl)carboxamide is a monocarboxylic acid amide that is the butyl amide derivative of adenosine 5'-carboxylic acid. It is a member of adenosines and a monocarboxylic acid amide.
135398649	-1.3994122 8.894061 -3.1950254 -4.23945 -0.5316274 -9.577585 -4.8003216 6.760495 -3.1966136 2.629094 5.292362 -8.431795 0.53819895 3.8706944 -1.3051034 -4.159514 1.0096387 2.0083961 -10.836006 4.731604 -10.622821 -6.6360116 -5.9713225 -9.888365 -3.2838514 2.799117 2.810528 5.4479756 -2.3119342 -8.004431 -1.6460278 -5.9180174 5.145989 9.63835 4.9096127 7.139158 0.32209194 4.2951217 0.18118528 4.111669 -0.7731456 0.079580724 -2.3588061 -3.3228848 -6.4940777 -0.61352265 4.472085 1.689271 -2.4983518 5.4525537 8.8369055 -0.39325324 4.133687 7.8102303 2.5901403 -4.0819197 2.9334505 -5.0260787 -6.298816 -0.038360685 0.5125978 1.0503684 2.851455 2.2442775 -4.93091 2.6521409 3.493013 5.730127 -0.12959385 -0.60285854 2.7563062 4.99669 -9.314633 -3.4462602 -4.984545 -1.5054528 -6.7516646 4.1656246 7.1869574 8.209008 -3.1563442 -10.457449 0.028665371 5.9107494 0.78351885 -2.7764554 2.0421984 4.4402866 5.632373 -2.5483077 -2.6187172 -1.5630281 -1.04 3.9297893 -3.9734564 4.5200143 1.5209556 -4.631559 -6.3234353 1.0582217 -0.3958727 -2.8247826 -10.197229 -4.6903143 5.400892 -2.4080858 1.8303069 -3.1983361 -0.5503694 7.5300584 -6.521074 -5.862439 -7.182068 -1.1717033 10.409391 -5.21078 6.3958063 1.5925863 4.3166203 9.400253 6.1744533 -3.7443912 -11.3907385 -4.916183 9.838451 -6.832135 13.961561 8.247095 -0.10669685 7.0736704 10.875902 -0.9854658 -12.115249 6.7637043 12.275815 1.4758979 0.2384597 -4.716175 11.620826 7.6258764 0.193694 -6.732704 2.5465918 11.852835 10.794802 -5.0993443 -2.5044017 8.31583 -8.268074 1.0869509 6.618203 0.25661635 -17.166306 -0.53044116 -1.4260619 -4.020618 13.37048 1.0790839 4.165182 -8.953736 -7.4272537 -0.22569492 -10.203913 -6.137988 6.522017 -11.068567 11.990671 7.3089647 -6.4332795 -2.6243715 -3.6588209 -2.3052719 7.27032 -3.6843734 4.4300256 -4.427611 7.3754435 6.3172865 -3.0071018 -2.3557737 8.066608 -2.9036338 -3.7945716 0.94947445 8.360582 -3.2718604 -4.863064 4.472091 4.1488333 1.6230738 13.378295 4.983656 -1.1700782 -3.5785077 -10.523245 1.687339 4.126767 1.3894787 -0.26525587 -3.5600948 -2.838761 -10.839756 5.1300025 8.774093 0.6906368 2.1882236 4.7941995 -1.6830895 7.116332 4.4605317 -0.08981056 8.383516 4.351615 1.9479218 10.648513 3.109778 -3.29295 0.7430295 -2.2386916 -0.98133725 3.8435912 -11.04068 -10.226083 -0.88336134 -13.526043 -2.3854065 5.059262 -5.355146 -2.7324674 -2.3442936 -4.0324426 6.4471374 -4.2374687 -3.205037 0.9151108 1.6922468 5.301956 -0.14995728 5.07427 1.0462224 6.903743 -7.4514103 -5.890309 -2.0657332 0.7541349 -6.0587354 5.192189 1.8425568 -2.8757236 4.798917 11.547511 5.3378677 2.9633658 6.0795054 -6.633862 2.327102 8.772121 -9.5913315 1.4386699 -6.613612 -0.23112825 -6.9024773 -6.417206 3.7532492 -7.485415 1.742852 0.29144594 2.787681 7.1213202 1.1632067 -0.16761869 2.7299688 4.7750044 8.31158 10.836715 -4.966577 5.988263 2.0449548 -1.7877004 -2.0900013 -9.082327 -6.292264 -3.1685913 4.4257064 8.315452 -4.8846755 0.124963105 -0.4362286 6.4307528 -4.4211764 7.665574 -1.8331385 10.408691 -5.0624356 -0.62551266 -7.724081 2.1873598 -0.90384483 3.323433 4.2870517	(6S)-5,6,7,8-tetrahydrofolate(2-) is dianion of (6S)-5,6,7,8-tetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite and a cofactor. It is a conjugate base of a (6S)-5,6,7,8-tetrahydrofolic acid.
122391249	-0.98980004 7.3952193 -7.382915 -5.119107 -5.2224646 -10.869787 -4.440972 2.9579158 1.1662848 6.695271 8.296183 -11.416566 -1.357828 9.949445 4.099501 -3.3513207 10.87173 -2.0141082 -20.786053 3.7181792 -0.14683808 -13.583746 -5.299658 -0.65439284 -0.65957403 -1.903357 -0.42483997 10.1779785 -1.1068428 -11.453902 0.33155948 -2.6236987 -0.34588844 8.90037 7.426099 2.5898495 -5.2370744 8.618802 -2.1577713 -0.1803678 -6.34504 4.331624 4.610545 -11.092708 -2.5571685 -0.7056209 2.5939164 -2.2431762 -2.3505855 6.8250284 7.635255 -5.739007 3.9757414 3.563016 -0.30504274 7.4584093 -8.446663 -1.0925986 -5.348347 -2.8267946 2.059338 -1.5568801 -3.8764408 10.660052 -8.092068 -0.14123417 6.5016484 8.336698 -4.2322073 4.470615 0.11979719 -0.40401927 -8.9144335 1.440319 0.9111943 -5.686168 -4.7108665 9.34514 8.941849 13.688764 -1.9506732 -5.2932634 -3.5435963 8.000482 1.0439949 -4.0970693 3.816264 -2.4017706 9.032515 -6.102667 0.2239271 -0.3079784 -4.429547 -0.23395519 -4.2960873 4.832561 0.78939456 1.9987605 -4.787182 -1.0599706 2.3961422 -11.212019 -12.682581 0.58259493 9.821321 2.6849756 0.43562555 -6.9457626 -5.488398 2.0149033 -7.2598987 0.5464059 -1.2452482 -4.37534 13.474244 -3.2319205 4.887699 -0.4564256 0.9125455 10.183256 2.1169417 -0.22718441 -8.101192 0.5648634 6.74561 -10.711582 8.103458 5.3433433 -3.2272666 5.640108 7.2820377 -0.0364858 -12.642792 3.2188747 15.761272 5.509078 3.7177384 -0.30971828 9.17866 10.519928 -4.186668 -3.6896245 -4.60986 1.3818302 7.7976284 -4.4555135 -6.5010986 4.5735664 -8.940023 -2.4075906 6.982781 -2.5037262 -18.217806 3.8051026 -2.2140086 -0.86897284 10.738671 2.4411077 0.24311851 -8.368074 -4.782363 1.8602531 -5.6912546 -3.0305731 2.7099447 -5.9927616 19.08341 7.5732784 -9.254856 -7.5935535 -0.5734959 5.865058 7.898368 -0.8477961 -2.0390444 -3.4750602 6.1216063 4.0035267 -5.6914988 3.9874425 -1.2277632 -2.3517823 -13.183137 -3.9428458 2.724134 -4.238813 -9.708291 7.234277 0.31887937 -0.31043512 7.9965615 3.63083 1.8012207 -0.13849595 -2.460621 0.11223029 10.907204 -2.1333978 -0.13140827 3.4961655 1.0169901 -10.376443 1.3944101 7.79053 4.339098 0.4978015 5.8617578 -0.9915917 7.452291 5.789182 0.9491083 7.73219 0.48150507 -5.406646 6.6544194 1.4545857 0.43415254 5.994711 -0.19315752 1.471941 0.8799777 -9.711811 -3.699685 2.1612597 -6.055252 -5.3948708 2.1750987 -4.535193 1.6539469 -2.3007028 5.834103 5.505896 0.82206136 -1.1346611 -3.930504 3.1462147 -1.7921101 -3.6569173 -1.1380668 -8.639639 -2.1805034 -3.0954537 -8.530856 2.547176 -4.286831 -7.1539774 0.7568348 3.4161534 -1.3659623 -3.7670836 7.241158 2.3324776 -3.5737612 6.6017337 -1.1421881 4.9379783 4.576605 -5.064973 5.453275 -2.7949934 -2.2765706 -8.5354395 -6.16834 1.5543536 -4.236178 0.32272315 4.3404846 3.0568626 2.9778671 -0.018007554 3.5735414 -4.986862 -0.5338507 14.252094 8.341515 -1.4068955 1.7965972 9.304927 -0.98110896 -5.859033 -14.061394 -8.7824545 -2.8255825 6.250597 2.859723 -8.430624 -1.495199 1.7020463 10.965797 3.2222345 1.9925722 -4.0112324 14.205138 1.3745795 -2.159699 -11.55009 7.854489 0.525033 7.799795 9.409058	11a-hydroxytetracycline is a member of the class of tetracyclines obtained by selective hydroxylation at position 11a of tetracycline. It has a role as a bacterial xenobiotic metabolite. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It derives from a tetracycline. It is a tautomer of an 11a-hydroxytetracycline zwitterion.
46873822	0.38133472 6.7519035 0.80232024 -3.172398 -0.34310663 -7.830276 -0.6753719 2.116466 0.43264717 1.4351835 4.8192897 -4.3146663 -0.72370315 1.0938251 -0.7061263 -0.9370013 0.23201968 -0.0021325648 -8.677811 4.7866197 -4.47412 -3.8867598 -3.409226 -2.8500357 -3.8744555 0.24566063 -0.08270561 3.9242916 -1.6242923 -3.4904478 0.8099669 -1.1836299 -1.2486353 3.0928934 5.9391847 2.2403746 -0.8488876 4.259698 -0.10740279 0.4758216 -2.803267 0.3673973 -2.332446 -3.7564485 -5.795458 -0.29577845 0.95422304 1.1905385 -1.1272328 3.206828 5.307125 0.8202349 1.3395216 1.2978022 4.2747965 -1.7720436 0.88120383 0.20423225 -3.1095138 -3.779516 -0.59582996 -4.4731503 4.5685463 6.994688 -2.361476 2.3760667 2.5863454 0.9672024 2.1202772 1.4854088 -0.45865166 4.2930803 -5.710846 1.5790837 -1.8371677 0.30065745 -4.393184 3.6324842 0.44292665 4.275389 -2.938123 -1.2650907 -1.3499544 1.8449491 0.7445019 -1.6143459 3.9565363 2.796147 6.379745 -1.6807262 -1.6742196 -1.1596384 0.28857327 0.65494436 -1.6097618 1.8728999 3.9455802 -0.36223888 0.88838667 0.68020505 4.7083735 1.9941052 -3.3053114 -2.0098703 -2.058215 -2.579005 -0.09547903 0.07037697 0.2539643 3.3956733 -2.6576889 -2.8568177 -3.2229166 0.21198575 3.3896515 -0.48517948 -1.4371847 0.7673099 2.4280696 2.186114 3.4383574 0.957743 -6.9893155 0.32327205 1.4727931 -4.7059054 7.176736 6.5245714 -0.46059024 2.7329314 4.583558 1.3943663 -4.853472 4.8743086 6.5633264 -0.7474724 1.5832629 0.85793144 8.186983 1.9562024 -1.64129 -0.76325905 -0.5487734 2.3853395 7.8425674 -7.3216567 -1.6061901 7.0229006 -4.6755166 1.4790591 3.6581783 0.69981813 -6.4131727 1.1987783 -0.7064924 2.3647492 5.1433663 6.01002 6.4232535 -2.8369915 -4.013264 0.007661841 -4.053845 -2.867544 1.1805129 -3.1831899 8.903009 1.7782402 -3.9611702 1.0433934 2.0328565 4.6728587 2.1685414 -0.15839177 -1.9519336 -2.0487056 8.442447 4.085095 -2.1828203 -4.556368 0.10970757 -0.6642195 -3.4178934 0.5668544 3.462359 1.5009499 0.58900136 0.32128894 2.4708996 1.420748 3.7869947 6.2323833 1.9780754 -2.5729392 -0.6563061 1.0749646 3.4775715 0.9985472 -1.3926871 -0.5917373 -3.8719428 -1.4442588 4.207569 3.9349325 2.478897 0.4981408 0.83898866 0.6167885 2.6160724 3.9724119 0.76942194 -1.2253286 -1.4744247 -0.42212185 -1.573133 2.7589462 -2.1352744 2.5091002 6.5864663 -0.09322937 -2.570013 0.012127951 -1.70898 3.6531456 -6.3270464 -1.4159958 -3.4509919 2.282882 -2.6432498 1.9312259 2.1692426 4.4047103 -3.5263126 -1.7659918 0.97678065 -0.26952514 4.982864 -0.9476903 -2.9322364 -1.4849057 0.42483318 1.005518 1.0309927 -1.8659619 4.039694 -0.9337013 -2.8296878 -1.6796254 -0.47122896 0.6428042 2.7787828 1.156942 -0.3380811 0.11088632 0.72602373 0.7877838 0.83490694 -5.026877 -0.120903224 2.2525694 -0.51236695 -2.3870602 1.145485 -0.3261991 4.233903 -0.7772926 2.2111034 0.265976 2.204802 -3.3714237 -0.7200722 0.7308278 1.4101717 -2.2085228 5.9788256 4.9623566 -0.5891681 -5.2497134 0.8077473 -0.30737692 0.39199716 -1.8794758 -2.5528808 0.7693105 4.340751 -2.329727 0.9939857 -1.46306 2.0675592 -1.3339385 4.234776 -2.4231005 4.006376 -4.0022383 0.060259104 -5.9023905 -2.6078637 1.3962069 2.4589722 3.370075	Alanyl poly(glycerol phosphate)s is a poly(glycerol phosphate) having an alanyl group attached to the hydroxy function of the repeating unit. It is a poly(glycerol phosphate) macromolecule and an aminoacyl phosphate. It is a conjugate acid of an alanyl poly(glycerol phosphate)(1-).
22234706	0.36002713 1.2941451 -0.2790539 -1.9500432 -0.93864495 -2.700301 -0.5990259 0.775896 -1.3507534 0.6861665 0.9341024 -2.8408113 -0.23428795 -0.40418798 -1.4550656 -1.6538897 -0.958082 -0.9096494 -2.9515371 1.6183069 -2.7943628 -2.2972155 -1.2196851 -2.0472023 -0.75079316 0.7310985 0.5056617 2.0050256 -0.5907 -2.5300565 -0.43625805 -2.1296816 -0.3451549 1.8750362 2.0797222 0.6905421 -0.90473443 1.8236372 -0.32065699 2.7370448 -1.1928297 -0.28494978 -0.28383204 -0.27804756 -2.5669832 0.34166738 -0.046136305 0.04907915 -0.5517532 1.1484556 2.1213567 0.51441526 0.6672008 1.2460104 0.7041479 -0.09052181 1.6255212 -0.987535 -0.7630807 -1.2743794 -0.18584782 -1.8091029 1.753299 2.0484858 -1.3179139 1.0214823 1.8355001 1.0120523 -0.13232845 -0.11630121 0.5933451 1.8485353 -2.7698064 -0.99309 -1.9972081 -0.4320685 -1.0555772 0.36206052 -0.032087356 2.1326802 -1.7063661 -1.4282888 -1.0855094 1.2131693 1.1780634 -1.5236545 -0.09223497 1.4098122 1.0540442 0.17357917 -1.4920568 0.4510454 -1.0056345 0.9553552 -1.0311725 1.5866951 0.20145676 0.20620677 -0.7692828 -0.051628016 1.5370344 -0.2837192 -0.532838 -1.2626351 -1.4185262 -0.92198926 -0.3785878 -0.4480279 -0.54442036 0.55745816 -1.0949299 -1.2552735 -2.6002984 0.39070895 0.95253676 -0.3757509 1.8613713 0.48575327 0.7595102 1.3780195 1.4350502 -0.7696806 -1.7310581 -0.05354151 -0.6780807 -1.4365819 2.3923268 2.6749122 -0.093568295 -0.41557378 3.0346632 -0.7683375 -1.5002838 0.9210263 0.85041714 -0.3103561 -0.5176485 0.088975176 4.036713 -0.51209617 -0.58291817 -0.34682238 -0.7005795 1.5626044 2.7204795 -2.9531987 -0.13722481 1.7527374 -0.7393343 0.4377993 0.42517844 -0.22967628 -2.701208 0.1305917 0.011205763 0.42251745 1.945479 1.4515723 1.2137799 -0.5693934 -2.1848905 0.54234266 -0.4156521 -2.177039 0.26814857 -2.5721657 2.3669686 1.2432194 -0.6260992 0.5281602 -0.7527612 1.5951682 0.92620045 0.8422593 -0.13958532 -0.8566766 2.635983 1.7124438 -1.2016357 -3.5336697 1.9257017 -0.44253492 -1.3266857 -0.10397132 1.7035714 0.36414224 -1.4831573 0.9873875 1.4778862 2.2406516 2.8032167 2.9608488 0.05153258 -0.8713269 -1.5945657 0.25267065 0.92261213 1.1426033 0.5768363 -1.1752988 -2.180152 -0.5335434 1.1119634 1.6726904 0.09226229 -0.33958846 1.0689986 0.5071912 1.471337 0.9961597 0.08251091 -0.58763677 -0.49314612 0.20893887 0.49092162 -0.012530968 -1.5407737 -0.3335805 0.9681156 0.6437589 -0.3297183 0.25438765 -1.2498612 1.3396026 -3.6935241 0.1440191 -0.5432403 0.29775646 -2.1730616 0.9185146 0.3447411 1.8770576 -1.8405769 -1.313875 1.754087 0.39432567 2.1075678 -0.74979764 0.12773263 -0.20034552 0.8706447 0.670333 0.45931053 -0.49924624 1.4158039 -0.86972266 -0.70447975 0.58726865 -1.1566441 -0.40647423 2.2259703 0.8712791 -0.5972737 0.8077509 -0.60694224 0.49049014 1.7838349 -1.4325418 0.5329814 -0.060477555 0.7851924 -1.5054498 0.43202502 -0.2283619 1.1412233 1.3876836 0.6763614 0.35290644 1.5184872 -0.6094604 -1.2374287 0.037304252 1.9816211 1.5516632 1.9906832 -0.494568 1.4186202 -0.42036176 -1.0219765 -1.2244244 -1.7318523 -0.5991517 -0.74068904 0.034135252 2.1154974 -0.48453394 0.6933695 0.13837375 0.55930865 -1.1188251 3.8435495 0.3074306 1.339304 -2.2451873 -0.8455764 -3.1226993 -0.7376572 0.742525 1.2547661 1.0024102	3-aminobutyrate is a branched-chain amino-acid anion that is the conjugate base of 3-aminobutyric acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-aminobutanoic acid and a 3-aminobutanoic acid zwitterion.
942	0.2387282 2.8610609 -1.5087605 -1.5760095 0.45713145 -2.2532642 -5.269515 1.315338 -2.601311 1.88569 2.4832268 -3.2353392 -0.43869483 4.9887123 0.8742641 0.12595962 2.4590733 0.92366767 -2.3900714 2.7143135 -3.016462 1.5238236 -3.0626848 -2.204315 -1.3060291 0.20910162 -0.68026555 5.4265094 -1.5222012 -1.5408838 0.95442754 -0.050312463 1.2236468 2.0100496 1.2906735 -0.1966838 2.856278 -0.104582325 -0.61241275 -0.97665995 -2.5142922 1.6813246 3.1180239 0.18015695 -1.6106508 -1.7936703 3.9070637 -2.826925 0.14361762 0.16862899 2.6325245 -1.2311658 1.6549432 -0.5469518 -2.3249736 0.6265845 -1.4626653 -0.41497448 -3.9397678 -1.1998242 1.3423196 -1.4529463 -0.68096197 3.216811 -0.4749468 -0.0044368543 -1.5717444 0.32342127 0.34300375 0.38428298 -2.0316308 2.3434372 -0.649973 -1.2249316 0.3129359 -0.29981536 -2.5386617 4.649021 2.824329 3.2225466 0.29908246 -1.0725789 0.6645489 2.3452795 -0.14784 -2.091717 2.4248126 -3.3060188 6.007271 -2.5333316 -1.647845 -3.5482686 -0.6595986 0.54312456 -1.5936214 3.0191336 -2.5968397 1.1578916 -2.4900582 -0.6232015 -1.373826 -3.3569756 -3.3185556 -0.97592366 2.7977755 1.4706274 -0.74233097 -3.2759163 -1.5679965 2.3949728 -0.6597278 -2.2731848 -0.6841668 -2.007868 5.7212014 -3.554673 1.6477213 1.9930094 3.0840082 2.559288 -0.51894325 -0.48542118 -2.4659536 1.2990786 4.6229057 -4.559905 4.5764885 2.8178113 1.3519185 1.8222809 1.77581 1.3083323 -5.624648 2.617384 4.719689 1.6906255 1.1092726 -1.5591314 1.1586812 3.5924804 -0.15596627 0.5626116 1.2958726 2.472275 3.4578822 -2.5656002 -1.5889243 2.896168 -3.939833 1.6213385 3.088195 -1.2333717 -5.254826 0.08198118 -0.43579537 -1.5105578 1.1288153 0.4720285 2.1257315 -4.194081 -1.5871837 0.11020831 -5.093284 -1.6133792 -1.0794572 -4.1119895 6.019805 1.8038931 -1.2167175 -2.8648655 -2.154268 -1.2608011 4.484258 -0.49038804 0.50559837 -2.0574913 -0.9543104 1.5061401 -2.7795517 0.93316144 2.799452 0.53561765 -2.4487352 -1.1790274 4.11493 -1.7463837 -1.2191654 0.9320585 -2.3245106 1.2677207 6.09347 -0.90026325 1.2332458 -1.8491712 -2.2129583 -0.74268204 0.51018906 -1.2233454 0.14873345 1.1938379 5.0476785 -3.5409424 1.0093324 1.2782114 1.6202527 4.000331 1.3371121 -0.19736442 2.3626554 3.8602724 1.0965943 1.4275482 0.6760135 2.1948326 2.3028278 1.6853161 0.5192472 -0.664572 -2.9879372 -0.25031322 4.2446856 -6.824833 -2.8621478 -3.6829808 -1.7641528 -0.8896088 1.1882318 -2.771993 -0.35681438 -0.4995023 -1.692711 1.6106501 2.1611836 -0.17496595 0.3785123 1.8520143 -1.8584564 0.71563816 0.81835264 -0.67537665 -1.3964623 -4.408195 -4.094784 0.6166951 -1.3541335 -0.8193315 2.4022007 1.5961304 -2.9972842 -0.39765826 2.7665937 3.3177547 3.1647425 -0.9222276 -2.5837972 2.4125743 2.6671004 -3.6643732 -0.60882616 -2.810448 -2.873042 0.21681347 -3.518889 1.4057331 -4.267982 -1.4819916 -2.5391717 -0.07875028 2.18924 3.8601584 0.42262378 -2.1251705 0.16565305 4.6095343 6.1990876 -3.9523644 0.37146756 0.46819714 -3.1763153 -1.7810382 -4.7682085 -2.863357 -3.5540004 2.9981644 1.3444963 -3.556412 0.48274973 -1.5280491 1.580657 -0.63317513 1.5996412 0.1664938 4.4536066 -1.2336693 0.37324315 -3.6626809 0.28739315 -0.3730166 -0.36261958 2.7560346	3-(1-methylpyrrolidin-2-yl)pyridine is an N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2. It is a N-alkylpyrrolidine, a pyridine alkaloid and a pyrrolidine alkaloid.
14211812	4.7800694 6.9050846 -0.5565949 -2.0322495 -6.686221 -6.8317146 -3.4523842 -3.8453417 4.208789 5.3861938 5.536168 -3.8517842 -2.657486 9.737791 0.54391354 1.0481148 15.116856 -0.9901673 -10.904413 4.5257797 -1.8315486 -12.192422 -8.188178 1.5295881 -6.9823112 -0.040393874 -0.97071624 9.817943 0.5829561 -3.579172 2.2080998 -0.74986947 -0.403178 6.8951855 10.606768 -1.9002358 -1.8319013 6.025514 -3.1944456 -0.6056031 -6.6681166 3.8891892 11.224418 -4.622418 -1.7789137 -4.339406 -1.0930737 -0.42649293 -3.6386454 2.4260836 8.253001 -4.2954397 3.36178 1.8144878 2.3982728 12.054266 -3.9556208 8.351137 -1.1982641 -0.7163817 8.151879 -6.0502753 -4.9006686 14.966492 -3.599589 -2.677484 5.2362485 5.695242 2.6389406 -2.3666835 -4.312653 1.6237509 -8.385213 -1.6335864 4.30239 -3.6989324 -2.2646952 11.055738 4.478575 7.222204 -3.8722482 -2.8347878 -0.19291353 9.6322365 2.2394564 -6.8672423 3.3965967 -3.7049098 10.356958 -3.3509445 3.5980988 -0.3417341 -6.1916265 2.3550122 -6.0532045 4.205786 2.1504037 3.2190979 -5.2889533 -2.4853537 6.096504 -9.114322 -9.292182 0.8418777 8.26348 6.108368 -4.116023 -7.0613675 -4.036201 8.310607 -6.1481276 4.5653987 5.022277 -1.0878308 9.630581 -5.7125783 -1.4756327 -3.0259445 7.6326513 6.0504627 0.64057964 2.4356892 -5.913028 -2.8652925 9.179622 -10.712295 9.240981 2.8073087 -3.415354 7.7259107 -1.0892003 1.0398735 -10.923005 3.9318247 15.144689 4.2275505 4.7235994 2.623477 10.5311165 7.3262773 -2.49708 -1.8407357 1.5586439 3.3854835 3.4170814 -5.702283 -8.228697 6.008466 -4.8713326 -2.7499666 -3.4651008 0.5903324 -8.08189 4.132432 4.172861 0.0134976655 6.7756925 4.393177 4.9844494 -4.8738823 -5.496413 2.1423855 -3.488899 -2.1846538 -8.475489 -0.47590378 15.54868 3.82573 -8.066161 -5.9862437 -0.23967728 7.3054667 2.7116523 -1.479106 -3.7268941 -3.1898785 1.6898274 5.133212 -1.4558735 5.0590816 -6.0885077 2.491767 -9.599728 -0.67473483 3.9120147 -1.4253925 -7.446954 2.6843293 4.777475 0.043461993 8.592469 4.388602 3.9895527 -4.2261605 3.5144372 0.96658874 10.55737 -1.228507 2.63706 4.040089 1.827249 1.1354449 3.6278877 10.272545 3.7195327 0.96965384 6.3031297 -1.2759514 4.5571866 5.5137253 2.4362912 -0.7450552 -4.00359 -8.916544 3.965565 2.3477259 -0.57536453 -2.800438 2.0870245 3.8478782 3.7382517 -6.216297 -2.6623073 1.2930392 -2.6248825 -9.122249 -3.3069336 0.8821706 1.4452518 5.2422843 1.4770772 1.5111625 3.9730744 -1.5211827 0.322679 3.5835621 2.0771308 0.034504145 -5.3438144 -9.4781 -3.2038383 -1.9630225 -8.389395 2.1841245 -4.008028 -5.36267 -1.1962061 3.3683505 -3.7951164 -7.163442 4.373353 1.935041 -5.0750456 4.2212663 2.3955235 8.418854 5.503138 -4.257901 1.6410978 0.8549688 -9.029524 -1.4342453 -3.5923996 -0.49572194 -4.9343987 -5.631216 3.4059112 -1.1464761 4.3778973 -3.8775487 1.0166175 -1.2776344 -2.996613 9.790143 5.0896564 0.79356694 -1.9573483 4.7687616 -4.219017 -3.537064 -12.771102 -4.308293 -2.9277604 2.673406 -0.6458874 -6.127724 -11.104948 -0.6366002 8.907114 3.1104064 4.885313 -5.2372537 15.328123 4.577361 -4.139308 -13.015623 3.715441 -5.6070137 4.0372243 7.635149	2alpha-methyl-gibberellin A1 is an alkyl-gibberellin that is gibberellin A1 carrying an extra methyl substituent at position 2alpha (3alpha using gibbane skeletal numbering).
91825581	5.5524836 9.328325 4.283925 -9.3137665 2.2366695 -9.122343 -4.6622534 9.198244 -5.339115 5.0488424 10.362142 -10.10821 1.3778816 -4.55174 -2.9235811 -7.0454926 -1.0954565 7.524441 -13.231666 -0.13492078 -9.170145 -5.4829226 -0.5423244 -15.40536 -5.292063 8.214947 -0.20239261 10.746287 -9.046603 -8.751696 0.19803052 -7.3048086 -2.4950097 7.793429 9.991581 7.439913 -5.3678346 18.426655 -2.157741 9.05579 -5.9330244 -9.448898 -1.6788149 -6.471648 -14.0173235 0.49701872 -1.4733425 4.2781334 -2.151353 7.169222 12.938967 4.039541 8.234966 7.833101 8.591578 -9.467949 2.569145 -3.5574334 -2.909924 -4.3735003 -1.6901119 -14.450526 2.221923 16.512466 7.551185 2.0918305 0.9705218 -2.6814513 7.7892385 -1.5661848 -0.6360602 -0.033099912 -8.879399 7.7074823 -3.7169251 0.3048224 -5.0926523 7.9741874 2.1511116 3.0973647 -8.325158 -4.3141465 -0.95913124 7.24282 2.59989 -0.24310416 7.301181 7.1197267 16.573511 -7.886025 3.0065439 7.9011874 7.083046 -1.5967275 -1.1765294 -0.063690394 7.1735973 -1.6453357 9.25732 8.385285 8.804211 6.395341 -7.107577 -1.7122682 -14.365277 4.445458 2.8673651 -1.3350027 4.6090584 13.583098 -6.8961205 4.4756107 -10.651101 -1.249122 3.882458 1.9271268 -2.8957074 2.930782 9.064557 9.952008 16.685888 3.2150724 -12.31426 -1.6761923 6.1035995 -20.159975 12.230523 15.935423 3.9241695 10.433494 15.138537 -7.5473847 -7.2458878 8.008106 11.641253 -1.506034 7.5767016 4.446077 18.901842 1.5836633 -7.945893 0.5357479 -1.8312985 6.6155543 16.371141 -20.890053 -4.8031845 16.499033 -10.75099 3.0274997 5.8006005 1.9630487 -10.909035 1.374215 -6.0690446 5.677339 9.9448805 15.934918 20.800148 -2.056931 -14.981916 3.3943024 -9.473266 -10.473694 9.874566 -1.392109 10.58739 11.792729 -10.562747 9.943247 8.470217 13.344721 -1.4143226 1.0403303 -4.1197724 -2.2279956 19.971859 8.06995 -12.315034 -17.077755 1.572874 2.3333912 -7.368744 1.7260071 8.350463 5.206569 -2.026449 1.9630098 7.1963606 10.949996 3.071135 19.417213 -1.8531353 -0.3247985 -2.638379 -0.15739734 3.7282043 8.9789715 3.4736245 1.8882804 -12.617665 -2.530051 6.1040435 7.9080577 3.143391 -7.0842576 1.8101379 2.1581478 1.8392651 5.002948 -6.7430778 -2.5651605 5.987113 -11.214352 -1.0509121 -0.4421516 -8.340903 -1.9525112 15.263213 -2.647387 -5.596875 6.959076 -8.651394 7.7864313 -23.871033 1.3192253 -6.054814 1.2050118 -9.353053 7.561647 1.3661318 5.217576 -7.706969 -8.045994 2.3616939 1.396049 17.962809 -1.3367785 -6.0122094 0.8003154 0.6143115 -2.4324985 4.6967554 -4.8640466 6.521795 2.956601 3.3432798 -1.8391488 -3.42856 9.024378 8.15679 -1.6225257 -1.7231194 -0.10286744 2.4366899 -2.7492402 7.5556984 -11.167273 -7.708773 -5.269884 3.8636096 -7.3090672 0.8942032 -6.7624173 9.83631 -1.3044574 -1.1751316 -7.916917 10.039221 -5.6324806 -6.0282073 -3.4239974 5.4474807 2.0740418 4.6416435 15.992457 -4.912563 -9.965094 9.311501 -3.3146474 -4.235048 -3.3059418 -6.17833 -3.0994709 12.133525 4.280775 3.7571821 -4.922871 7.613599 5.5814962 13.804466 4.0687375 9.516011 -2.1584482 6.3672633 -10.427189 4.546812 0.4272161 6.2738533 8.7929125	1,2-dilauroyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-dodecanoyl-sn-glycerol-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dilauroyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphate.
149784	0.74778384 7.0173473 0.022845924 -5.037138 2.1984823 -7.156212 -7.239742 5.6646943 -0.73982084 4.0424166 5.7511344 -10.893542 -0.52378863 5.770121 2.341968 -1.8037056 -0.91718256 -0.014438358 -11.564047 1.4639227 -7.952581 -2.3498554 -6.161041 -5.767543 -4.3623676 1.7178828 -1.8861609 6.39345 -0.78509384 -6.4978333 3.4700782 -0.09681237 0.18330824 3.9531958 6.8979917 2.5877342 -0.6071688 6.2211885 1.678787 -0.15750521 -2.6518178 -2.9971936 -2.2026162 -2.622394 -6.5459027 -1.0462819 1.7439369 0.7476594 1.5618346 4.1131353 5.810516 -0.08098972 2.8819032 4.846564 1.8009112 -3.1331367 2.7259703 -3.1440103 -2.2314012 -5.461313 -2.4763868 -5.778588 3.7763712 5.3962693 -1.2238116 0.09592889 0.7616559 0.055889368 -0.57516146 3.6701043 -1.3755023 -0.7126418 -5.3687835 -0.30134553 -2.3271105 2.2450466 -3.0912073 5.4200244 3.552088 3.8063118 -2.23239 -1.0304118 2.6919475 6.8925753 -0.014677025 -0.33636597 4.742888 0.49979213 7.8608046 -6.581973 -1.243694 -2.4919453 2.026212 -2.5203888 -0.64932364 1.9448607 0.054600224 0.37044334 -0.32813102 1.993194 1.0142683 0.6223506 -3.929312 0.5280502 0.15699813 -0.15329054 1.9883933 1.5043384 0.5548881 6.3644314 -4.3654633 -1.084877 -5.568462 -3.8256755 5.829738 -1.5262783 1.3005358 4.2603436 7.829965 6.336667 6.9352193 0.10339634 -9.725018 1.1470053 5.0365644 -5.697904 11.183681 5.7817097 -0.5788803 3.7653205 5.9385686 -0.279222 -6.7850404 4.9691606 9.010237 -0.05217544 0.5573451 -0.84837925 9.958254 4.145081 -0.5589355 -1.6561186 1.6558619 6.2337956 7.137224 -8.194698 -3.153761 7.84105 -8.933789 0.45306635 4.65073 -1.2747428 -11.295342 2.5599926 -2.7184875 -0.832921 5.885323 6.24921 6.985486 -4.211236 -1.4189336 -0.2191568 -7.116602 -5.6922584 2.9675813 -4.9971137 10.486307 4.5655956 -0.49348247 0.99372 -0.17208803 0.59538174 4.84995 -2.9296653 1.3517882 -1.9325345 4.1258054 0.051374584 -2.3795927 -4.3811626 1.376859 -0.9017385 0.25133538 -1.9456055 9.223646 0.5574403 -2.6505144 1.3210926 1.0943804 1.077199 8.217197 2.7743914 -2.8056595 -3.0939946 -2.2329526 -1.2555455 -2.3489804 -1.4893448 1.5750723 -1.5184696 2.611956 -1.9370748 3.8210375 4.3471346 0.9272609 0.16109236 2.2359862 -4.5728674 5.9715166 2.821199 0.7584405 3.439055 3.6384473 5.410597 0.94834906 5.5665336 0.44506484 4.217166 1.04081 -2.3579316 0.0010853112 -9.928699 -4.5499682 1.151226 -9.538135 -1.5522757 0.52063555 -3.4793928 -0.8357974 -1.2351294 -1.2577097 4.8452315 -2.385459 -2.8759906 2.2388208 0.978582 4.8744082 -0.20309395 0.4648661 -0.96804476 -0.15397272 -4.453402 -1.2168051 -0.7021321 3.4352567 0.606994 0.8124834 -2.8901494 -3.3543124 -0.7110578 5.3790913 2.3713417 4.1137004 1.0145522 -0.57172763 1.3393234 1.4565836 -6.739647 -2.7060676 -3.8054447 -1.2483413 -2.734348 -2.157514 2.507875 0.53127825 0.8999616 -0.021584839 -0.17227368 1.7048702 0.60157907 0.34942228 -0.1626716 1.2628762 1.1005507 8.650763 -0.77687466 2.3857856 -1.1588854 0.07872123 -1.0282427 -1.617604 -1.8929342 -0.08575706 1.9400147 4.2195354 -2.3335283 -0.17876972 -2.161593 1.2826958 -2.3586752 5.850201 2.217356 4.395381 -5.4418206 -0.60489297 -7.007611 0.3121658 2.0078154 -0.8094069 1.2588527	(2R,3S)-EHNA is eHNA of absolute configuration 2R,3S. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. It has a role as an EC 3.5.4.4 (adenosine deaminase) inhibitor and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is a conjugate base of a (2R,3S)-EHNA(1+). It is an enantiomer of a (2S,3R)-EHNA.
52951053	-1.8279607 0.8547321 -3.061378 -4.6133137 -4.8139396 -6.335034 -4.6404767 4.8759475 -0.40327334 4.557408 9.858074 -7.9501104 4.0710654 16.360437 9.10437 -1.6009227 13.014395 -1.1018257 -17.635113 2.055222 -4.65769 -8.687085 -0.018038243 -10.12424 -0.65118176 -4.7640905 1.760037 14.856297 -5.2523336 -1.953709 -1.7243598 0.07191742 5.7668533 5.4731765 4.594176 6.3799887 2.957033 2.9475136 1.0760486 -2.9841244 1.8104924 -1.5513978 -0.92726696 -11.579604 1.4906974 -1.7817448 9.978676 -4.7741385 3.3663664 10.781355 8.358515 -0.74644184 6.6335588 8.388702 0.11082347 5.9366794 -8.822954 -5.281335 -2.8747513 -3.7027385 -0.3411207 -4.474086 -1.0740428 6.4168515 -1.9053252 -1.0782058 4.0123053 1.8013427 1.3815956 5.457783 6.1312733 -0.51358235 -5.461108 2.400368 -2.59258 -4.5275908 -9.820303 12.386346 12.662242 6.6426296 -1.5420121 -3.8576567 0.4577441 2.214177 2.8519957 -1.6379199 0.25842676 -3.7699845 11.888752 -4.389304 -2.5751169 -5.834749 2.7939074 0.8321275 1.9119561 2.099817 3.9651542 1.4803352 -3.678094 0.7731846 2.723936 -8.472513 -9.432565 -3.0767572 4.3051934 3.4701502 -1.3845568 -1.5254445 5.629642 -1.5677373 -6.659167 -2.7311954 -7.438343 -2.3624647 4.1002126 -6.4919205 -1.5005913 -2.6452353 5.8961463 11.859998 5.8936195 0.9948652 -2.2279677 -3.5490227 7.81273 -10.7704115 6.180916 6.5575542 -6.190915 6.1823096 3.7302907 -1.68946 -13.689844 1.1123656 14.071665 5.946237 -3.6910977 -1.8257937 10.509044 12.028374 -8.6672945 -4.7815495 -2.8200736 9.782618 13.002617 -14.823208 -2.7928562 1.5630724 -12.330126 1.2244673 5.6424837 -4.6400228 -21.60204 7.9656734 -2.1091468 2.0565257 6.1523657 6.356838 3.0655344 -9.90073 -4.568214 3.5865529 -2.158145 -7.8295593 8.074614 -1.4394784 11.549494 8.870667 -3.0629313 -5.737792 0.72380465 7.8404403 5.7791204 -2.760847 0.5755895 -2.9339795 9.226979 3.62438 -4.450377 4.93783 6.4445333 -4.7707043 -10.653191 -3.8456314 6.2691236 -3.9666066 -9.800319 4.2538557 0.637135 1.8048595 6.453186 2.6442685 2.366482 -0.22256972 -5.010812 2.0132596 6.342209 -5.5469437 -0.7151089 -0.0017809346 1.5570033 -9.449309 4.8110876 3.6505811 -5.3365703 -1.4703829 -1.0571835 -6.605525 6.251592 -0.07133068 -2.5909865 9.55849 0.28361547 -2.1967146 5.696649 1.1341571 0.7727946 4.814701 1.2300571 -2.5691562 1.9724978 -5.332929 -6.4594564 0.58444715 -11.226081 -0.9571044 7.0273 -3.1223462 3.545013 -6.0350266 5.4265213 9.528858 4.9477386 -4.388175 -3.1672108 -0.84737617 -1.4468975 -0.6544439 -0.89657116 -7.138727 2.125124 -4.323758 -3.5929825 -3.1335492 2.1861582 1.3447523 3.783473 -0.4775964 -4.2079186 4.086655 2.2527757 9.531199 4.772312 1.7025112 -4.323771 -3.1023028 4.616731 -10.184878 1.815016 -6.4320407 -0.7745077 -6.523266 -8.644215 1.9501976 -10.744342 2.5274718 3.2460227 2.724149 3.5067701 5.8772597 3.4258666 -4.9088087 0.33174184 14.985139 8.905687 -3.1731963 3.9785423 9.545606 4.107984 -2.430328 -17.189571 -4.312775 -11.398586 5.9808846 7.299723 -7.626786 0.68579644 -0.9489598 12.669094 5.8545775 3.8306642 2.4957857 11.461645 -1.5304776 1.0148838 -7.025254 4.172136 0.7577795 3.0685923 3.183001	Nigrasin I is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2' and 4', a prenyl group at position 3 and a 3-methylbut-1-en-3-yl group at position 8. It has been isolated from the twigs of Morus nigra and has been found to promote adipogenesis. It has a role as a metabolite and a plant metabolite.
9877337	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Yttrium-89 atom is the stable isotope of yttrium with relative atomic mass 88.905848, 100 atom percent natural abundance and nuclear spin 1/2.
173651	4.724149 6.321379 -3.6683767 0.5519949 -0.94027746 -5.178049 -6.8401484 1.4756551 2.1324499 7.7648892 0.25002113 -3.6888437 -3.9496722 9.517117 2.801219 1.3502305 6.219916 -0.4863606 -9.666618 4.941829 -5.2936172 -10.013672 -7.2781425 -1.414182 -4.7987957 4.835538 1.0166647 10.179987 0.42072165 -5.1784854 1.6160078 -1.9848204 0.80756843 5.22925 9.168735 -1.5374826 -1.7175014 4.324044 -4.71319 -1.5146338 -4.6877985 3.356813 8.413583 0.075146884 -1.4143262 -4.197961 2.1115952 -1.0422785 -0.16273127 6.4791193 4.7367167 -3.1822367 7.143397 -1.0931195 3.1494837 3.00851 -0.7896498 2.5968416 -1.3690724 -0.11602071 6.502418 -4.6321726 -2.1784234 6.4827957 -1.5393846 -4.114234 1.4282707 6.0976324 0.6697723 -4.2623806 -1.4979565 3.7547655 -5.067965 -0.46979386 4.5215745 -4.166474 -3.8278503 8.781934 3.3338664 3.7252932 -3.178661 -2.726029 2.2974687 4.606668 2.864898 -4.9841676 4.4701505 -4.4724474 9.098006 -6.4484262 1.8445114 0.70942914 0.36363435 -0.3619442 -2.6864393 2.4070394 -1.214093 0.51077056 -2.112107 -3.5177968 0.17960143 -5.627457 -8.297202 -0.7768257 8.658143 2.6547801 -3.0939965 -3.754077 -1.8578035 4.8934355 -4.880602 -0.42907384 1.130738 -0.1842957 8.027682 -4.9985075 1.5352935 1.1430553 6.182317 4.383446 3.920945 0.44694546 -4.7330494 -1.7338233 6.605273 -10.425549 9.7093525 3.8305118 -5.862039 7.30265 5.237398 2.9609234 -8.192359 4.4087324 11.781738 2.2570589 4.180043 3.311855 3.7269535 8.598925 -2.1072626 -1.3053699 -0.81993675 3.907398 4.7986574 -1.9870218 -4.109462 5.669675 -6.4086165 1.9909981 2.680567 -0.9799865 -8.63422 1.0996653 -1.2850266 -1.3589592 9.359857 4.414516 5.8985276 -5.1018143 -9.128413 0.687968 -5.5250387 -3.2657623 -0.94841576 -1.9704669 9.24104 4.6842713 -6.5873294 -2.2933505 0.039591078 5.0765867 2.939041 1.0111512 -1.521392 -0.8416277 0.6947173 7.071959 -0.4362089 2.9164052 -0.33898827 2.6923988 -6.795431 -2.1203325 3.674039 -2.8182166 -1.6491268 -0.7959224 2.2034664 2.6821008 3.8782134 5.625565 1.197386 0.262777 -0.9694958 3.767622 3.4079247 2.035078 2.0656314 4.637924 2.3100638 -5.5663614 3.3657608 6.768457 3.0753434 2.212363 0.5181209 -3.5210416 1.0012861 3.1700873 2.6251752 1.3321137 -0.45686963 -4.6332293 -0.14230476 3.259532 -0.3281629 -3.5214288 -1.9265387 -5.7775335 3.29166 -6.087132 -1.6838304 1.9646404 -3.7457461 -6.642489 -4.757379 -0.4718715 0.28858224 0.83244765 3.0959563 0.0026317537 5.12342 -1.2815099 -0.9884862 1.4079678 6.686261 0.85267603 -2.0872304 -7.155244 -4.074532 -5.1058083 -5.318959 1.4484005 0.45078474 -0.5556055 0.62109387 1.2574285 -1.8735864 -5.9778185 4.940077 4.3846517 -2.839252 4.86432 2.7803838 4.2938375 7.1582527 -6.9461465 -3.6863625 -0.9140782 -4.862128 -1.174216 -4.4538918 -0.46711907 -5.3898973 -2.212902 1.9257429 -4.31595 4.4138303 2.526976 -1.0667523 -0.21820417 -2.235373 1.213189 5.3005586 -0.49576598 0.619339 -2.9548275 -0.28350228 -2.5977511 -6.339492 -3.2522688 0.39432454 2.8718677 3.876388 -7.913066 -6.560923 -1.5112951 7.3761244 2.9796135 -1.8968004 -3.1822991 11.652558 -0.09746381 -1.5995967 -10.442491 4.572097 -4.599871 -0.087041885 7.1393356	Compactin diol lactone is a carbobicyclic compound that is ML-236C substituted by a hydroxy group at position 8S. It is a fungal metabolite isolated from Penicillium citrinum and exhibits anticholesteremic activity. It has a role as a fungal metabolite, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, an antilipemic drug, an antiatherosclerotic agent, an anticholesteremic drug and an antimicrobial agent. It is a carbobicyclic compound, a member of 2-pyranones, a member of hexahydronaphthalenes, a secondary alcohol and a polyketide. It derives from a ML-236C.
122198255	8.080335 10.515484 1.7850355 -5.640935 -2.313535 -8.612382 -7.75935 3.44053 -8.78847 7.473689 11.629145 -6.4669085 4.216016 4.558737 2.2916052 -6.9334936 6.562496 3.5801826 -15.8290615 5.5924397 -3.3524437 -7.1140723 -4.172583 -7.9737105 -8.100352 4.410875 7.127898 11.810564 -4.1568775 -8.127955 -0.95727396 -4.488584 -4.463505 5.5786247 16.177694 5.494771 0.4093905 4.928814 1.404505 2.666756 0.6993947 -4.0314107 0.9188322 1.3256304 -6.2396717 4.4762964 -1.3694758 1.1762134 -2.3012385 1.447959 7.6944566 5.269219 4.675891 5.1773605 0.16479185 -2.9152157 -2.846663 1.1434042 1.5877826 -4.6700764 2.3479357 -6.3316574 -1.8828472 8.251516 1.9807602 -0.09584815 4.323728 0.788892 5.2616386 -10.701161 7.047119 -0.18113561 -7.244346 -0.5362462 -1.9633023 1.0702603 -7.2166743 7.849857 1.8203691 4.740918 -4.185419 0.42486563 0.9198323 10.373349 2.2158453 -2.4587243 -3.6975935 -2.0806143 8.606813 -4.5284786 3.7551687 3.3507328 6.031228 -1.7805943 -2.9757314 1.9554807 -1.3649617 0.2734824 -1.9286048 1.3492938 5.107655 -1.6336653 -6.7935014 -2.3735538 -3.3536758 6.7186575 -2.346829 1.7506373 3.6170738 4.6683364 -4.600107 -0.9022304 -9.670047 -5.7025714 1.0116615 -0.52995867 -7.137047 7.1781325 6.101376 9.381634 12.2675085 -1.6012821 3.5829666 2.157935 8.429978 -17.042696 10.231726 9.689594 -4.6573763 7.197219 8.203865 -3.7177284 -5.7072177 4.846651 9.315409 -5.551327 2.6836417 0.06176357 11.224082 4.959374 -0.70043 0.21028593 3.4137769 5.9475083 8.916982 -12.268805 -4.0794177 8.238667 -5.5686064 -2.5820558 -2.5295265 -1.5234513 -9.210725 2.9191246 1.6226096 -3.0199325 -0.40506443 8.507333 12.562146 -2.334607 -11.534285 7.622863 0.87039965 -4.9947023 8.870939 -0.5441722 5.6309967 11.046932 -3.2338192 3.5619128 -2.627022 10.488655 -0.7536684 3.2130647 -3.9683096 3.853462 10.8206 3.999364 -2.7563448 -3.9729896 2.6304889 2.4132774 -9.552279 -1.9013879 4.528526 2.1512873 -5.681945 -3.0409842 2.5659695 5.2070875 4.0014863 10.593244 2.017291 -2.5867465 4.54746 6.8988256 7.8964834 1.6164612 6.322916 2.6585162 3.2246516 1.9234304 0.70509607 0.6839255 2.3442879 -4.3319283 1.3598865 -6.6737046 4.4408073 -2.662139 -0.37597224 2.4499002 6.6136374 -7.065113 4.877005 -3.3754122 2.050138 -7.6750016 3.7643142 -3.285788 -1.4703692 6.797593 -4.5005684 3.8827755 -11.868884 2.9516718 -8.213766 -0.6558835 -2.3259053 5.703004 3.17561 2.2982807 2.802361 -3.071743 3.3993404 -3.204599 5.173965 -5.2768426 -6.6730185 -10.951204 -4.1141253 -1.9442501 0.43627936 -5.4365892 1.1919514 6.6605806 -3.6064677 0.11117585 -4.19865 6.8980775 7.565368 3.2317426 -0.2677356 2.468092 2.7953756 -4.146334 9.022114 -1.4681984 -9.805695 -6.0351534 4.4685774 -6.297352 -2.8430395 -3.8295093 1.0479313 3.9729075 10.176996 -1.6700857 8.744394 -0.89874864 -3.901348 -1.9520186 1.5820789 0.74338853 0.6999442 10.31508 1.360186 3.2178504 5.440288 -3.4631748 -7.9108295 6.4789176 -4.330902 3.6776655 6.917674 4.4550953 -0.16750187 -2.0507464 8.299291 6.571231 6.188524 2.5571208 4.3182526 -0.68396735 1.0186591 -1.7026532 -0.3661024 2.5107687 3.4716246 3.0425365	5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate is an icosanoid anion that is the conjugate base of 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid.
69492	1.5544487 2.1200387 0.20353988 -4.5365767 2.0077233 -3.3108659 -2.440673 4.1678677 -4.26698 2.7476304 3.3859034 -6.6813498 0.7158816 -3.436925 -2.1291993 -4.0195117 -1.0074754 2.509201 -6.217422 -1.037782 -3.4461212 -2.2745728 0.1431626 -8.25697 -0.8609892 5.2540903 0.33738452 4.982641 -3.9393694 -4.1674175 0.50551903 -3.4806287 -0.2866908 4.6573763 3.789282 2.972584 -4.5095687 8.845608 -0.4750641 5.6457195 -2.2720728 -5.500355 -0.38474464 -1.6827798 -7.5760326 -0.42198053 -2.4402351 2.5206213 -0.48286656 4.442835 3.699779 2.4149227 3.3817499 4.1880302 2.3407297 -4.3189516 1.58647 -2.0540335 0.08578999 -2.515671 -0.9336065 -6.645369 0.98958784 7.2529545 3.324062 0.8018739 -0.1584953 -0.2832019 1.4490265 -0.7198628 0.12280369 -1.0948472 -3.8821936 3.095243 -1.3222492 -0.2774121 -0.0024625957 3.0233278 0.89529824 1.8275373 -4.2405667 -1.9122047 -1.2283344 5.362825 2.0972903 0.01615557 2.0957482 2.0541463 6.8452196 -3.297876 1.0223638 5.221707 2.7412736 -0.3101177 0.124099314 -0.8304906 0.9486431 -0.5209507 3.1298277 4.900937 3.5691547 2.8820386 -3.3189888 -0.0352732 -5.365213 3.3389325 2.1512628 0.8193483 2.0422244 5.8863463 -2.7120261 4.0542536 -5.141035 -0.920735 1.3761278 -0.7528028 0.83338666 2.4877067 3.6998944 6.2037706 6.966073 2.16768 -4.645513 -0.2718386 1.7363284 -8.709227 4.5560656 6.422235 2.0419395 3.604183 8.277313 -4.7730527 -2.7744498 3.4864454 4.0022454 -1.7328906 2.9548378 2.5434206 9.121697 -0.102563486 -4.277438 0.107596874 0.10829771 3.2530377 7.1415706 -9.156261 -3.9435987 7.3665056 -5.8274913 1.098788 2.0650938 0.2842878 -4.1810246 1.5911555 -3.5394223 1.8981254 4.4694366 6.7499905 9.491935 -0.83109903 -6.8554363 0.93387866 -3.5945005 -5.3023205 5.1288257 0.1525054 4.307548 6.4507065 -3.4429889 4.266038 1.7643418 5.777364 -0.63409513 0.9444003 -1.1563009 -1.2209964 8.501302 3.7419415 -8.160119 -9.303007 1.3120943 0.70699286 -3.1404994 0.7785462 5.171461 2.9149928 -2.0120978 0.35114476 3.838252 6.293299 2.838855 8.295528 -2.0254366 -0.52804434 -1.7763755 1.1147146 1.016794 5.070471 3.849858 1.1540096 -5.1248455 -1.4413373 1.7676007 2.7581947 0.24987596 -5.3588004 1.0851761 1.0683354 0.19298147 1.1633086 -2.8168864 -0.15257114 3.6069515 -6.168504 1.3611591 -0.6370714 -5.179945 -1.47263 5.322396 -1.935368 -1.8438572 3.4331508 -4.1757565 3.1362627 -12.109899 1.9810055 -3.293423 -1.0138503 -5.4385204 5.054492 -0.57454884 0.97256005 -4.9142966 -3.1182926 0.50680256 2.031276 8.159824 -0.19701153 -1.7187259 0.83096915 -0.30228585 -1.2092049 1.8925589 -0.9366128 1.2420536 1.1556782 2.8074644 -1.1022291 -2.3867772 4.682506 4.442452 -1.4017588 -2.1423495 1.9886562 1.0972283 -0.32285944 4.0209107 -4.93861 -4.249428 -4.133089 1.1729758 -4.390202 -0.5469857 -2.6786094 4.1771455 0.19320437 0.4268174 -3.6760168 5.5256243 -1.8547364 -4.4472904 -2.396853 1.9078532 2.0226746 -0.36971915 6.2200217 -2.7410357 -2.4522395 4.394452 -3.1239944 -3.5707178 -1.3860325 -1.7421792 -2.4711425 5.3140087 2.1509087 1.3750913 -0.33262485 3.7145295 2.4134858 6.3052144 1.2688487 3.3754892 0.2557508 2.1808987 -5.4581776 4.54037 0.10055606 2.7060854 4.486386	Myristamide is a fatty amide of myristic acid. It has a role as a human metabolite. It is a primary carboxamide and a primary fatty amide. It derives from a tetradecanoic acid.
51351730	-2.5354934 1.9164004 -0.3265496 0.13335876 0.055327732 -7.9839044 0.49408323 -1.18535 3.9296622 2.6762586 -0.14390832 -2.1384046 -3.9589982 1.4305716 1.2360597 0.3610831 2.366973 -4.428513 -9.917314 4.1645985 -2.8421726 -8.321992 -4.577204 -1.6883489 -2.6804757 1.5952765 0.64314824 2.5663688 0.5912123 -3.5613523 1.5503489 -0.97524387 1.3777542 4.4235578 6.6969275 0.46729317 -3.6125495 4.02954 0.6442465 0.74555063 -3.9813275 2.601616 -0.14346828 0.35044837 -1.9332308 -1.1102722 -0.72469646 2.4962835 -0.6734361 8.597442 2.6513045 -1.4654483 4.4181466 0.5523552 6.558591 0.68574613 -1.943086 5.0402656 -1.500578 -1.3568922 2.3323717 -2.3535466 1.9555951 2.4943748 -3.6646786 0.84947264 2.9132903 2.9170415 -0.68332446 -2.4582627 0.9274873 2.5528913 -7.5192785 0.5708227 -0.45649588 -3.3843477 -7.641961 3.7695436 1.155155 1.7843788 -6.4882264 -3.1951666 -3.0153415 2.402187 2.9060135 -2.4348028 2.958524 0.12886052 4.1482654 -1.0806472 -1.6815394 0.48016185 -0.38902375 3.296935 -2.2301252 -0.38512212 3.629629 0.54884374 0.42197233 -1.6067872 5.3020544 -1.0590172 -5.5317016 0.04908129 4.8336315 0.6001314 -1.5156494 0.11936663 -0.013917863 3.2291298 -4.1813817 1.8816566 0.020482257 -0.32841182 6.384872 -4.741926 0.16506132 3.1980014 3.6825802 3.4601972 2.5241911 0.796218 -4.146793 -1.6242368 3.260112 -7.1088047 8.629862 3.3829484 -5.796042 3.7477226 1.0311463 2.709972 -6.8741736 8.170791 8.782043 0.40541428 1.3024604 -1.4075832 7.8470664 5.721316 -1.924874 -0.8589276 0.69410735 2.2643929 8.238339 -2.8594353 -3.5559647 7.7466636 -5.7445645 0.1485855 2.6000082 1.5417908 -3.7847686 2.7376776 0.12441881 0.8490923 8.270009 3.2133627 8.007202 -2.9747036 -7.6552567 0.2159129 -4.2237267 -0.35471016 2.103232 -1.4557776 10.521777 4.3799033 -5.3195767 -0.38267386 3.5973864 5.24206 3.2040067 0.3218701 -1.2547696 -0.6013328 5.9381046 6.204892 -1.6952678 -2.0870354 -4.4476247 0.32225892 -4.338093 -0.48181012 0.5958962 -1.3254964 0.060746 -3.117713 2.553928 -0.095508285 3.4123378 2.1331007 1.8857514 2.2086003 0.51053566 2.3895261 0.9666852 0.72214735 1.4657459 0.6846837 -0.79999506 -1.7329915 2.422632 5.3879523 1.6460485 -0.07856425 0.1018255 0.5981421 0.19993493 1.9989067 0.7150658 -0.61498076 -1.9863439 -0.7610268 -1.6400068 4.3500857 -0.3622345 0.15001807 1.250954 -1.6483514 -0.3201987 0.14713901 -1.0793451 4.5262346 -2.5735729 -3.777018 -4.6392546 0.691585 0.6168443 2.7419012 -0.74584675 1.1423767 0.010350049 0.75013876 -1.1650039 1.0497113 3.018935 -0.5685888 -5.1444616 -2.6697576 -1.2383219 -0.00015208125 -0.9035718 -0.88715005 2.5353267 0.49944696 1.3796328 -2.560776 -1.1329416 -1.781017 2.1038454 1.459915 -2.6112745 4.4039884 1.7817962 3.4349258 0.9046083 -5.795268 -1.1955706 2.0802212 -2.853294 -1.7791662 -0.47665063 -1.2719653 1.0041254 -0.9180417 3.1535077 3.3941464 5.0677567 -0.77522224 0.25369352 -0.7838247 1.1358997 0.30038068 5.013764 4.2680807 -1.0174322 -2.365416 2.81632 3.5037315 -1.1674728 -1.0334868 2.565424 1.1835716 3.2195902 -4.316047 -2.2584126 -0.6275023 4.7036963 1.3818097 3.3242397 -4.7532387 7.08549 -1.6837292 0.49464518 -7.691023 -0.9076197 -0.9158987 2.5135727 1.717744	2-acetamido-4-amino-2,4,6-trideoxy-D-galactose is a trideoxyhexose comprising D-galactopyranose having the hydroxy groups at positions 2- and 4- replaced by acetamido and amino groups respectively and also deoxygenated at the 6-position. It is an amino sugar and a trideoxyhexose derivative.
7140381	0.017812382 0.52284557 1.3957828 -1.7188052 -0.65093523 -5.8219204 -1.0652833 2.455255 -0.9570636 2.4671814 5.245367 -3.4801307 -1.4244827 -0.64163256 -0.093641415 -3.5488014 -3.7725778 -0.21886617 -3.4080966 1.168431 -6.146777 -3.3369172 -2.883159 -3.0295281 -0.17203452 1.0645947 1.5039339 0.60951173 -2.6391852 -1.9902525 -2.0557494 -4.0453115 -1.0518254 2.8988624 1.4088651 1.7115638 -1.0438784 2.4221327 -0.35661995 2.4844344 -1.763027 -3.3565261 1.021298 1.9651707 -2.8171766 1.9657855 2.2024176 -0.4166512 -3.349641 2.6767468 3.922909 1.1137859 2.9904265 2.5500593 0.107908174 0.95024174 0.023893103 -0.15563555 -2.2058947 -0.7551683 1.4800568 -0.31891662 0.2122333 -0.47446054 -2.806804 1.4777489 1.8252358 0.14965531 1.224061 -0.43173668 1.6837437 0.2860871 -1.027264 -1.4230855 -2.859915 -1.8311441 -2.8098264 1.100153 1.4371691 4.079953 -0.39067894 -3.1051092 -1.5184007 1.2646579 0.7474907 -2.0280976 -1.3104266 3.7611048 0.6488646 2.7737882 -0.09564063 0.7964503 -2.77901 0.9785571 -2.7445576 1.9115814 2.9991763 -1.3006748 -2.3809087 1.0931432 -1.1049521 0.9854773 -3.0622969 -0.11657215 -0.78317493 -1.2377825 -1.0423149 -1.9291722 0.7130896 0.37347764 -4.6295137 -1.2499433 -0.17827487 -0.4188616 2.7788944 0.7088946 1.2016468 -0.3259936 0.6999333 3.605071 4.138735 -0.7749387 -3.8768308 -3.0893466 0.773664 -1.7437447 3.9584937 2.1022482 0.90038455 0.07264879 3.142518 -0.78608966 -1.1940929 1.5290884 0.4892506 -0.1765079 3.424039 -2.109228 3.6763651 0.030201852 -1.7846276 -0.5201859 1.621777 2.6329973 5.414259 -0.8853165 -0.5590647 3.342968 0.5087947 -0.17593713 1.2103423 -0.4195187 -1.1021231 -2.89257 1.3688637 0.30002618 2.6754718 -0.046196923 1.1684401 1.1508431 -1.9832705 1.4802924 -1.7014303 -0.8321573 1.2229866 -4.1258936 2.405325 -0.03355932 -3.5978615 1.3885211 1.6604608 2.3669367 1.2435873 -1.405741 0.60500336 0.06433727 4.715882 3.4022045 -0.40159053 -4.4250593 2.2926967 3.5056863 -2.5856352 0.50699914 0.5742018 0.52036 -1.1203977 0.9811859 2.112232 2.150935 3.7305448 5.770152 1.1868671 0.3320284 -3.8918357 -0.12924972 1.7169024 1.4590588 -0.022718132 -0.7414134 -3.6560094 -2.7811425 2.7552488 3.6457844 0.47308075 0.8949949 0.97348905 0.6787903 2.0101576 3.4773743 -1.9643422 -0.6114169 -1.428996 0.5014777 1.6748124 -0.48811355 -1.5371866 -2.0079374 -0.6001012 -0.14416108 -0.73448646 1.239879 -2.2653215 1.1313288 -2.7412891 -2.8033385 -0.24276176 0.57778627 -1.5821555 2.3934238 -1.2041018 3.9390197 -1.5273613 0.8517613 2.277992 -1.0698687 2.5231912 -0.5403503 -0.8403094 0.043784387 2.1984222 -0.5601304 -1.4352942 -1.0336969 0.6975644 -0.48599762 1.3076122 0.9439241 -2.798059 1.1160597 2.004 2.4474094 0.8388421 1.892755 -2.4680045 -0.5485264 1.3705729 -3.7797716 1.7435625 -0.8723317 2.1217933 -1.7821022 2.098066 0.40353936 0.6170717 -0.5319525 1.4780264 1.610364 3.6470854 1.1051818 -0.15792525 0.0071166456 1.47544 4.515015 4.7593007 -0.092802554 2.1754944 -0.70780843 -0.09555921 -2.0330992 -1.9275554 -1.2443154 -3.1526563 0.53426546 6.1210017 -2.1106498 1.2308544 0.6089503 3.6854253 1.0090641 7.282218 -0.20914984 2.8499134 -2.5736022 -0.5326455 -2.3679097 -1.8848108 0.4003848 4.598771 1.274669	L-cysteate(1-) is a L-alpha-amino acid anion that is the conjugate base of L-cysteic acid arising from deprotonation of the carboxy and sulfo groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate base of a L-cysteic acid.
21572994	-2.3647978 4.108497 0.39746374 -4.214735 -5.0803475 -10.327512 0.7458359 -0.848759 2.456431 2.8922672 3.2635822 -2.6105957 -2.8058176 -1.1056445 0.5138999 -0.15109853 3.3443289 -4.361877 -10.669847 5.7767363 -3.8960445 -12.156001 -6.781966 -2.8918047 -3.5017533 0.72149 4.7735176 5.197179 0.0591111 -5.60943 2.8016005 -4.8860383 0.60325205 6.6070433 6.972281 4.290294 -2.2843583 4.738475 0.20882222 3.2538857 -4.1582747 5.217162 1.9108088 -1.010139 -3.3850312 -0.29938442 0.002239272 3.906509 -3.8547108 8.767284 6.1832724 -1.3290907 3.8175244 3.4857292 6.050827 2.8804739 0.988117 8.413426 -0.7566535 -2.4208357 4.944304 -4.8477488 3.8348646 7.096975 -6.7785354 1.1569234 6.921597 2.8827765 0.22529392 -2.051657 0.43238 3.8108504 -10.103991 -0.8917442 -0.39466864 -1.9818901 -7.835356 3.671575 2.2775118 4.364791 -8.553776 -4.4990406 -3.1293354 5.2890806 5.453505 -6.020643 2.398246 0.7475861 6.948539 0.2798022 -0.43820205 -0.3581468 -1.0106604 5.743019 -2.4355779 4.0447903 4.240451 0.23145682 -3.6500053 -2.3075876 5.9518623 -2.358712 -6.9457746 -3.1635513 4.2615633 -0.9011713 -6.2785325 0.3727197 -1.1760055 5.9782295 -4.6782265 -1.1097267 -1.8171506 0.3067819 7.992961 -4.8588953 -1.173278 5.888983 4.1624875 5.4237847 0.30477253 2.155325 -4.020336 -1.3343825 5.388806 -7.8499823 9.063648 8.531203 -5.593796 4.941232 1.7608192 5.825401 -12.661994 9.134275 10.899496 -1.2273909 -0.25199184 -0.51914626 15.160696 6.396709 -1.6630223 -2.5595427 -1.1346424 5.269936 8.469699 -11.231287 -4.3080754 7.6553493 -4.6577535 -1.3334346 -1.320565 2.6034043 -7.878735 4.6306176 3.853276 0.03917222 9.544176 5.2416654 9.015192 -4.3670483 -10.3978195 -1.2484916 -5.25181 -2.596612 0.26372445 -3.189085 13.022308 5.163934 -8.66643 -0.6990998 1.9366144 6.67443 5.024708 0.11608067 -3.2294934 -1.0823807 11.8868685 12.019838 -5.0114636 -4.741249 -2.423109 -1.7223465 -7.388529 4.8388276 2.3576875 1.6589609 -2.4336548 0.2357446 3.0198636 1.8562666 6.24967 4.36829 3.648626 -2.0105784 2.041758 2.4225473 6.634971 2.1931067 3.1378176 0.5186189 -1.3834543 0.96988964 2.5279324 7.7108216 0.8720734 -0.5686802 5.0499845 0.2256617 2.5715563 3.6926184 4.0122566 -1.5007483 -2.583354 -1.3329738 2.115126 4.654752 -3.4088943 -1.6183708 3.3922377 1.5614407 0.7880882 2.6664188 -4.0709395 5.678526 -5.974266 -1.4252865 -3.541738 6.2904444 -2.8916335 6.0809426 -0.14633349 1.7925682 -2.938114 -0.7058526 2.704018 0.49573675 1.578501 0.2486835 -7.3338947 -5.8582125 0.7018991 2.8123677 -1.4249666 -1.503544 3.5424845 -2.6675198 -1.0856392 -1.5188172 -4.600948 -1.384475 5.706999 1.4049468 -1.9001992 5.0529013 0.106848285 1.765654 2.8963058 -3.146729 0.36909273 1.9866805 -2.6747973 -4.5913134 -0.6571294 0.020208094 0.29942143 -0.5920613 4.114791 3.1980543 7.3254356 -4.394036 1.1338005 -0.18133472 -0.74381644 3.5240855 6.915049 4.0684595 -1.7881298 -0.72001433 0.46025005 2.72127 -4.2482414 2.4458246 3.2573628 2.896934 5.0279527 -4.6041265 -4.3534575 1.3998756 6.122411 1.1938527 9.05614 -7.2824726 10.88376 -4.5867953 -3.0892892 -12.874573 -2.0672293 -2.1712394 6.493942 3.730325	N,N-diacetyllegionaminic acid is a ketoaldonic acid derivative that is beta-neuraminic acid in which the hydroxy groups at positions 7 and 9 are substituted by an acetamido group and hydrogen respectively. It is an amino sugar and a ketoaldonic acid derivative. It derives from a beta-neuraminic acid. It is a conjugate acid of a N,N-diacetyllegionaminate.
51351649	0.23468773 1.971578 0.75532216 -5.65495 -2.0273387 -6.7632136 0.3844241 3.1041703 -1.6437032 1.4936085 3.168059 -5.2105412 -0.23115715 -2.8178654 -2.7874384 -3.9838908 -3.0142787 -0.97546935 -3.8532987 1.7356366 -5.9062605 -5.8232355 -3.9997396 -5.1714716 -1.8328376 2.4610171 2.9261281 1.8765819 -1.9201481 -5.5208645 -0.8691276 -4.3748016 0.9543302 3.2227907 3.2617772 2.6180048 -1.3341589 3.492713 0.6923876 7.3867607 -1.7149237 -1.4185944 -0.33043444 -0.34920365 -5.012379 1.4277533 -1.1154076 2.023879 -3.0225027 3.7043025 5.4839115 0.49965513 1.4179063 3.7025952 4.7716103 -0.7426473 2.7391016 -0.19364527 -1.1275818 -0.57889575 -0.02787304 -2.334958 3.4370713 2.836828 -3.2515204 4.185527 3.2686822 0.8961605 0.8140819 -0.1244655 1.9015442 3.090251 -5.778593 -0.57145 -4.687512 -0.45747647 -3.4319122 -0.6061306 -0.39031702 3.066057 -6.0114474 -4.31518 -1.8804089 2.254864 3.444904 -2.9576955 0.42568743 4.3495574 1.836807 1.5021619 -1.026332 1.5135462 -1.1475867 2.55725 -2.2384646 1.3144561 1.8473153 -1.3987966 -2.4519868 0.86438054 3.2401063 1.1825752 -3.3025944 -3.3285706 -2.6004343 -1.7228013 -1.3853319 -0.997137 -0.09596188 3.4195037 -3.3463457 -1.7023373 -4.0282288 1.106846 2.7677758 -1.9337027 2.7370481 1.787298 3.6102333 4.0492363 3.580993 -0.71473587 -3.5193384 -1.305562 1.297002 -4.3148746 6.4278603 7.6362586 -0.7399698 0.5155833 6.4321275 0.5579232 -4.677618 4.165587 4.0871544 -0.1104024 -0.22752415 -0.7072872 9.531026 -0.99390507 -0.68293595 -1.1045791 1.2065492 5.528168 6.6588397 -6.7145867 -0.61717355 3.9722817 -2.2830482 0.35038036 0.4991632 0.50229514 -4.685149 0.4639715 0.52787596 0.1720405 5.6192727 2.3240929 4.3455305 -0.4549723 -6.756461 1.4726427 -1.7526132 -5.2385955 1.5417755 -5.820994 5.66789 3.165769 -4.315288 1.9125986 0.07975586 4.2856064 0.7706315 0.84756726 0.15017833 -2.7514083 7.98882 6.075883 -4.36955 -8.981914 4.668155 -0.5097817 -4.0758657 2.0556796 2.513543 1.184481 -2.8881931 1.0696878 3.124971 3.9240344 5.0433016 6.2891145 1.1600943 -2.3214943 -3.3467662 1.4275398 1.5583328 2.4669375 0.9787764 -1.7572773 -5.4216404 -1.5433044 1.654316 3.723264 -0.14108771 -2.0592763 3.7178404 1.6511345 2.942858 2.9455352 -0.79282314 -0.6461955 -0.3432531 -1.0452042 2.0762968 1.6667374 -4.787952 -1.1058731 2.723403 1.1301403 -0.10299101 2.693771 -4.140759 2.3386152 -7.7234716 -0.03787314 -1.5803097 0.78094983 -5.032474 3.6756492 -0.6902469 2.8901322 -4.895781 -2.6763642 2.799667 0.6265636 3.9927797 -1.3554606 -0.8318045 0.38142437 3.5412672 0.41102225 -0.91592413 -1.8399254 2.024717 -2.484946 -0.33721212 0.7983897 -2.9000013 1.471907 4.7116785 2.4946373 -0.5813066 3.6464524 -2.3696656 0.37119356 5.0033154 -4.2352695 1.6470892 -0.8183278 1.2416197 -3.9744766 0.42192435 -0.30408487 1.3106856 1.7433493 1.615792 2.1937394 5.324277 -2.8855362 -2.3378186 0.4114652 4.2105083 5.124016 4.7133045 -0.13152854 1.3393378 -0.12040066 -1.4526325 -1.2180023 -4.327313 -0.43067557 -1.4860038 -0.08540757 5.193264 -1.2009947 0.8219709 0.34034854 2.9228609 -0.41444206 9.213812 0.2306048 4.041889 -3.1263778 -1.385143 -5.6641293 -0.10444742 0.3759994 4.7855926 1.8326114	N-acetyl-LL-2,6-diaminopimelate(2-) is a dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of N-acetyl-LL-2,6-diaminopimelic acid. It derives from a pimelate(2-). It is a conjugate base of a N-acetyl-LL-2,6-diaminopimelic acid.
72551564	5.120563 17.240389 2.6449153 0.51567924 5.753887 -23.391365 -6.819666 9.908982 14.296009 7.1797714 9.69869 -12.37236 -8.108011 15.274855 6.8171177 -7.3790016 2.9266677 -2.434382 -28.399935 10.199654 -13.050617 -13.713051 -22.398947 -5.1432867 -14.643031 4.7182174 -3.8308809 8.971837 1.1042523 -11.460924 3.3135486 -0.9551678 5.0158467 9.035558 21.5522 -1.5214801 1.3448715 11.820296 3.115794 -7.172033 -13.989048 2.5608788 -2.0855737 -2.2233896 -10.062061 0.88514835 6.2875247 0.46258137 -2.195533 7.4978676 16.971256 -6.5572534 11.1767645 7.666523 15.48585 -4.1656127 -4.5117455 -0.9561873 -11.111483 -5.1529202 5.3297286 -8.270295 2.799289 8.7456455 -5.636985 -1.1607456 5.5495954 5.0886154 2.4817522 -3.6299043 1.8491465 1.5167885 -11.563388 3.5522823 0.09952533 1.666572 -15.694423 9.777412 2.7092657 2.9641407 -5.5252557 -9.514199 0.33015594 4.523265 -3.0850618 -0.83509684 14.682325 4.1706495 7.819587 -7.5484896 -2.0690389 -2.7466729 3.7684028 -3.114465 -9.684469 -2.8654108 12.661076 -2.3890803 3.2051835 -3.2528775 9.157076 4.2043552 -15.865129 0.40823045 6.54749 0.7057297 7.081332 0.12635854 5.0098915 9.482664 -9.832968 1.7642592 0.07438713 -4.0582385 20.523851 -4.554826 -4.3685794 -1.7812202 19.944578 9.554158 16.155912 -0.53320944 -23.534578 -1.517651 11.537449 -20.416166 24.612434 9.988837 -5.376737 12.996933 0.93113524 5.569396 -14.592425 15.139264 27.997341 4.156515 12.792541 -1.7161098 17.833977 16.233465 4.1597943 -4.8749795 6.898954 10.901187 20.696878 -5.321345 -3.9234247 23.776192 -18.999746 -1.052929 13.597609 3.723179 -19.85486 -2.0701659 -0.6791392 4.568533 17.791042 13.670336 14.522351 -6.6202135 -11.267446 0.69932425 -16.68804 -3.4549673 7.4203954 -11.846524 29.509518 7.822182 -12.668854 -2.9265728 6.879376 4.9330587 12.47578 -8.844819 -1.1739303 -2.1133344 12.8105755 4.0742555 8.401393 4.2220945 -9.068505 2.674624 -6.012291 -5.907333 6.057085 -3.1479747 2.731521 -7.466576 3.8697526 -6.4445357 12.711679 4.2487836 -1.827063 3.3169534 -6.9677744 4.899219 -1.2774769 -6.4791174 -1.4151298 -0.48556834 -1.9909251 -5.5697303 7.3151293 17.181412 8.6022215 2.3845475 1.8594452 -5.9911876 8.392135 10.833589 2.4865632 -0.45807335 -4.7646637 4.132473 -6.251077 10.33564 3.5216408 7.030281 7.208115 -5.486873 -2.6984086 -17.67914 -5.035021 5.154848 -6.159694 -13.034592 -6.4810567 -8.200545 4.5140567 -3.134068 -1.576554 6.610884 2.3179598 3.6972024 -0.5640023 -0.13228309 13.313327 -1.9365205 -6.304794 -5.1479926 2.521175 -10.548388 -8.7951145 -3.0221436 10.44305 -0.70941556 4.7991447 -6.1576977 -3.272553 -6.411817 9.851582 5.9776907 4.4012074 4.2033978 5.1403174 12.743479 -0.17262211 -19.983765 -9.333714 -3.1060739 -6.0738177 -3.936014 1.6141102 1.9543109 2.4786894 -6.4363704 1.9509938 4.0063844 6.451696 0.6241243 1.7933545 5.300907 10.110506 -2.9346578 22.331438 8.625427 7.1492 -9.126684 -0.3099546 7.358132 5.70432 -9.688205 -4.5783944 0.33420685 8.485285 -12.78926 -6.376998 -11.373422 6.235606 -3.3855205 8.246345 -1.2075932 14.305853 -5.9440145 6.163336 -11.353538 -4.9605317 0.18032953 3.4510665 4.601198	ADP-D-ribose 1'',2''-cyclic phosphate(3-) is a nucleotide-sugar oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of ADP-D-ribose 1'',2''-cyclic phosphate; major species at pH 7.3. It is a conjugate base of an ADP-D-ribose 1'',2''-cyclic phosphate.
91552	-0.45479438 1.0081552 -0.78140485 -1.567844 0.12518647 -3.7850356 0.9966969 2.0236752 -1.3856859 0.9833052 0.87401146 -3.883755 0.006058976 -0.9422912 -1.4380975 -1.3074698 -0.99920654 -0.2813867 -3.6711051 2.6711924 -3.170798 -2.4868042 -2.4574406 -3.381921 -0.9489503 2.171203 0.34744704 0.754392 -1.32797 -2.3307421 -0.47626537 -0.6599136 1.1660572 2.7443473 1.8256419 1.5017506 -1.3285096 2.8401463 -0.008512827 3.177461 -1.104785 -0.61915946 -1.3978755 0.0016115233 -3.378875 0.78091055 -0.99898714 1.562308 -1.7206223 1.8860254 0.9041039 0.7505398 -0.5068542 1.4563521 1.6475434 -0.04534731 0.22484991 0.3908794 0.06790112 -1.3554543 -0.6562189 -1.990853 3.2156272 3.1996818 -2.261269 2.0350056 0.84688985 0.98435247 -0.2542741 0.6663661 0.90174675 1.9928855 -3.0118227 -0.34126067 -1.4571563 -0.5765084 -1.1459922 0.31078368 -0.2795031 1.8330953 -2.361506 -1.2736294 -0.8053728 2.102422 1.6523906 -1.6659392 0.26672295 2.2128658 1.228781 0.71250045 -0.6343554 0.8225455 -0.9155771 1.5448234 -0.7404202 0.51737016 0.023125157 -1.1762975 -0.6354877 1.018049 1.9842798 1.9421475 -0.9372217 -0.9976573 -1.0182564 -1.0341787 0.14747462 1.2250775 -0.3353988 1.3977387 -0.09816849 -0.75091445 -2.5475514 0.08515603 -0.037507296 -1.1293281 1.7893369 1.2087779 1.2539573 2.4517415 1.0302457 0.44295782 -2.8900158 -0.13489473 -0.44199306 -1.6975032 2.9482734 2.65409 -0.4649695 -0.13881883 3.3430457 -0.069181785 -1.7975605 1.8897866 2.7727735 -0.505989 -0.6375767 0.29495794 5.285852 -0.60687673 -1.4163153 0.52412254 1.6552423 2.330031 4.055321 -3.4842367 -2.074909 2.8655932 -2.163779 1.485384 0.643296 -0.06888008 -2.3260975 1.1034336 -0.2925969 1.1365178 3.5880895 1.980124 2.2857308 -0.25015372 -2.054433 -0.313163 -1.0639617 -1.8057345 0.6427369 -2.4431553 3.73126 1.5194114 -0.6500612 0.049502395 -0.15503402 1.321847 0.8566812 -0.37075037 -0.5608493 -0.76828825 5.7021627 2.4227574 -3.0014653 -3.9931524 2.0133417 -1.7677736 -1.8906544 0.26251847 3.403331 1.7175708 -0.7225446 -0.9972104 2.0792313 1.2286199 3.3060052 2.8866775 0.43278295 -1.8088887 -1.8546239 1.4094019 0.9463991 1.4166449 1.0004699 -0.9240175 -2.9042082 -0.5927787 1.7931153 1.5025865 0.009971764 -1.38794 1.1359533 0.24473062 1.0979797 1.3042024 0.46910524 0.5755744 -0.37313986 -0.26710236 1.889671 0.8687799 -2.237384 -0.12793335 2.6146643 -0.5134539 -0.8464757 1.7898805 -1.7399366 2.0675006 -5.0952673 -0.5776968 -3.5370033 1.1752515 -2.334118 2.1803763 -0.35065535 1.5924346 -2.7648335 -1.2108555 0.8886964 0.37604198 2.06149 -0.27653512 -0.91260725 -0.6052738 1.1010079 -0.31693232 -0.2308654 -0.15785947 0.44769102 -1.4567194 -0.95606077 -1.4969339 -1.8064649 0.74621695 2.7071412 1.7051442 -0.401108 2.4243817 -1.1154454 0.8269789 2.0195959 -3.9888415 0.6231344 0.7821326 -0.84582216 -2.5141244 0.10472533 -0.7813345 1.6747729 0.26505634 3.4802659 0.92790526 2.2902184 -1.6303337 -1.821803 0.4239253 2.3029807 1.0005662 2.2703292 0.4553593 -0.5932322 -0.64166486 -1.1297678 -1.143935 -1.6790473 -0.92202663 -0.68626577 -0.49304324 3.0251637 -1.7370569 0.48482758 0.27833545 1.7193743 -0.38890588 4.23532 -2.131201 2.1011531 -1.6723166 -1.5055013 -3.6536198 -0.22124928 0.41081196 2.8984952 1.871725	L-homocysteine is a homocysteine that has L configuration. It has a role as a mouse metabolite. It is a homocysteine and a serine family amino acid. It is a conjugate acid of a L-homocysteinate. It is a tautomer of a L-homocysteine zwitterion.
2549745	-2.9501398 8.792164 -3.4138362 -6.136383 2.96021 -8.435079 -9.922529 4.90018 -6.656261 4.481973 7.6391177 -5.673122 1.5061089 7.260906 5.587944 -4.8178906 2.3745153 0.5267954 -10.395315 5.143367 -6.445568 -1.582233 -0.82295215 -7.5454283 0.18145686 -1.8710546 -0.15345469 6.81587 -1.8622243 -6.794591 -1.8620064 -0.060338564 3.3138118 4.141775 -0.5992292 6.8563943 3.934541 3.1464486 2.5153542 -0.965719 -2.4378805 5.6019645 1.8925178 -4.1758437 -3.6484246 -3.5534294 10.229104 -4.2377796 -1.7769874 5.2662573 9.170008 1.0112187 4.8128667 4.656056 -1.9554327 -2.462044 -2.5685534 -4.765784 -7.881209 -0.13487208 1.691627 1.5369451 0.51559895 1.0098048 -2.9320264 4.0297947 -1.4589763 0.19809458 -2.8978832 3.9909413 0.34325007 3.5669541 -6.4475956 1.1219221 -4.0019155 1.0148194 -5.830075 6.840386 6.6794353 8.581284 1.5993681 -4.999052 1.7187306 1.2867814 -3.8271766 -1.3437898 1.7619609 -3.6608481 8.853292 -2.3401058 -3.281016 -10.401104 -1.1057699 3.2180471 2.6630015 1.879171 0.103568226 -1.3151574 -9.29479 1.1366799 -4.4487915 -4.746391 -6.3939366 -3.418015 4.0126476 -0.08872016 -0.3562687 -6.194466 2.12157 3.6645849 -6.200191 -5.9092126 -7.5381455 -4.2200003 8.806197 -7.269433 5.9968 4.307615 1.0762811 9.618631 2.920022 -3.2515767 -6.7633758 -1.9500442 14.242524 -7.360574 9.089846 7.8524585 -0.5248698 1.6349818 7.7690883 1.9436176 -11.430433 3.622382 8.668382 3.825077 -5.9344797 -9.231999 2.6812472 7.5885 -2.7716126 -2.5559392 -0.48866573 7.2111917 12.637674 -8.473568 -3.2155874 2.3427823 -10.462123 1.834152 13.496574 -7.2907443 -16.540178 3.8241477 -2.0529702 -2.808621 3.5111506 -0.62917864 2.5750206 -12.262854 -1.0470679 -2.352999 -7.875259 -3.838225 7.494493 -4.263601 12.6314335 4.8833985 -3.7101028 -4.182463 -1.1641957 -4.791765 9.287808 -1.7538657 6.5252833 -6.276667 6.1007147 0.013832092 -7.8856115 -0.37174314 10.750024 -0.84034145 -4.673477 0.06029518 5.960025 1.8376522 -9.823659 4.9483457 -3.6315973 -0.7848898 12.204523 -5.047305 -2.2467377 -5.011894 -6.5590887 -3.9084642 3.1513956 -0.022156356 -0.45322353 -2.3907628 3.1074612 -13.688923 1.6128044 3.6402879 -0.7104624 3.4462821 1.1295412 -2.3501678 10.22427 3.8300927 -2.4674075 12.82043 3.725678 5.7040315 7.9893003 4.2561707 -4.1257176 4.7611203 -2.3601487 -3.4927843 4.429092 -13.164851 -9.990222 -4.8783064 -9.851399 2.8466618 10.9889555 -5.158935 2.353693 -3.309541 -1.4160838 11.83283 2.7927463 -5.4193926 -3.6181207 1.6009083 -3.2748878 0.23151307 3.211543 -1.6115927 2.1245985 -6.8314157 -4.8564816 -1.3703821 -1.9471567 -2.7337554 5.8769045 -0.70726776 -5.8703847 4.3972716 2.5096798 8.176111 8.652397 -1.1604154 -6.9830184 0.57891 6.376192 -5.0264034 1.7038023 -9.701411 -2.780386 -3.540335 -9.345816 7.0311227 -9.770296 -0.39712274 -4.805515 3.3056862 1.7847844 5.812349 2.86437 -0.86860895 3.7483537 11.181623 14.691642 -7.214061 5.2748413 6.853779 2.2859578 0.285823 -9.115003 -9.852911 -3.4147773 10.074354 4.7391744 -3.0235567 6.7386255 -2.0866365 5.7960315 -3.4772818 2.9641595 0.79686856 8.28548 -3.8332102 2.475976 -6.0016356 1.4619567 2.5846374 -0.6064513 4.3510013	N-{3-[(2-phenylquinazolin-4-yl)amino]phenyl}acetamide is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by phenyl and (3-acetamidophenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, an acetamide and a substituted aniline.
65116	-3.145424 1.7654573 -2.2476904 -0.51714593 0.41555294 -5.3138337 -3.791446 0.92233783 0.04787939 -0.9120831 2.2465255 -2.9117794 0.9059066 5.454121 3.4051516 0.5832652 3.1566975 0.51753134 -8.889942 3.3418624 -2.934484 -2.109407 0.7562497 -3.8450089 -0.5765374 -2.0797648 -1.9343873 6.535938 -0.28878757 -1.6398134 -1.287784 -1.9227097 4.0381136 2.1907468 1.8193125 3.0734813 0.56161594 2.0306525 1.2063512 -0.65789855 -0.024398535 0.2399883 -1.4473028 -5.0264597 0.23699474 -2.3098657 4.9616046 -2.283895 1.0404251 3.0336456 4.06855 -0.80678916 3.8326414 4.0542507 0.6419685 -0.80768216 -3.5790563 -3.7770114 -3.695513 -1.4248719 -2.229908 1.6009481 -0.2794132 0.7788386 -2.0259373 2.0575442 0.0004561022 -0.32032105 -0.31036928 2.6250358 1.5310147 2.8804271 -1.4598973 -0.08814773 -1.9095721 -1.0074716 -3.6194158 2.7642097 7.0342517 5.3739476 0.67947435 -1.7098572 -0.5377744 1.0523056 -0.8802058 -1.8861792 1.2878213 -0.8890975 4.9226136 -1.4058778 -0.8116797 -2.0143244 -0.4486139 0.72016996 -0.24582875 2.0636477 0.21068636 0.004243873 -2.9435375 -0.6400227 0.6855695 -2.7162213 -5.3539715 -2.610337 2.2175827 0.6011124 0.9597137 -3.7027712 0.60584724 2.3840954 -1.3121153 -3.7738292 -2.861893 -1.0651284 5.1355033 -2.8458154 3.043287 1.6259115 2.5014727 4.2012625 1.7346903 -2.009748 -3.6855867 -1.1760373 4.209807 -5.318138 4.413316 3.3036747 -0.93271446 3.920172 3.9004261 -1.9927454 -7.935101 3.4710672 6.618734 3.6980512 -0.14016715 -4.0866065 4.1185665 6.682743 -3.040434 -1.8425764 -1.141428 3.1580644 6.740863 -5.4149 -0.97914875 2.4504023 -5.184544 0.82737184 3.0904846 -0.80454105 -10.329333 0.09995212 0.7449074 -0.14452627 4.946943 -0.9246489 -0.10860914 -3.8672135 -1.5021398 1.190075 -2.7413921 -3.5944571 2.8613913 -4.344446 5.6711226 3.6914506 -2.8782778 -1.3192203 -0.8708229 1.8442136 4.82855 -2.4906037 3.094718 -2.9205713 1.6758621 0.6220988 -2.667017 -0.5804906 5.0211253 -0.19255605 -2.6305027 -1.9663217 3.6417153 -1.928983 -5.9846573 3.4189565 -0.82583416 0.16692594 6.153819 0.08979617 0.8228828 -0.24939327 -4.432847 0.087197736 3.5769272 -2.6138332 -1.2037178 -1.2170997 1.5227308 -7.1024814 3.9022372 1.0811603 0.22665888 0.481757 -0.5998229 -0.5032825 3.273455 2.6772335 -4.51862 5.6469154 0.8010303 -0.4032243 5.3439713 0.5828898 -1.7040566 1.1914246 -1.183267 -0.32840574 2.2763011 -4.6911473 -3.3692172 -0.44683996 -3.8503664 -0.5145821 3.388978 -4.563614 3.2856839 -2.7550807 2.6673234 4.4855075 1.6968954 -0.15806675 -0.88325644 0.23180974 0.39348584 0.092892244 -0.8877079 1.3383864 1.7041246 -4.2466545 -1.4576225 0.8231505 -0.09862155 -1.9672909 3.1811314 1.9546654 -2.402788 2.2152615 0.9008248 3.4567974 2.5340984 -0.520924 -4.4286923 -0.32033682 2.0735993 -5.683416 3.2372642 -2.751969 -0.115349755 -1.1627591 -2.5521333 0.37745568 -6.2985015 0.40795523 -1.2482532 1.332758 1.3692178 1.2526855 2.7736146 -3.3439171 0.800796 9.354689 7.2777195 -3.9144988 3.0320199 2.9082522 -1.1809435 -2.1117072 -6.429016 -5.7010236 -6.094072 2.5451977 1.5986542 -3.95113 2.5842774 -1.4243147 3.5283184 -1.5513585 2.2113254 2.2057056 5.2266355 -4.3617206 2.6197276 -1.9232697 0.9240697 1.6412127 2.248986 1.5927045	5-bromo-4-chloro-3-indolyl acetate is an acetate ester obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of 5-bromo-4-chloroindoxyl. It has a role as a chromogenic compound. It is a bromoindole, a chloroindole and an acetate ester. It derives from an indoxyl.
70678955	-14.4641695 37.22039 20.525305 -3.1287496 3.917245 -102.90887 12.346807 -2.8128147 63.021927 22.177532 -2.7404485 -24.895164 -51.4628 35.921505 28.41299 -15.200968 28.486921 -45.53079 -125.144104 59.435333 -30.704811 -77.896576 -57.990215 -24.982502 -47.970016 12.047375 12.380136 32.462215 8.693631 -30.981377 12.840284 -9.519836 14.933316 45.602634 89.68106 -1.3270426 -26.768646 54.12323 11.287533 -0.25091237 -57.56672 21.343845 -11.273014 5.118936 -15.05997 -1.0372517 -5.9159446 36.611004 -4.53204 110.087654 37.350204 -16.98616 52.915844 7.11914 81.20071 1.5008564 -21.223082 51.210003 -20.807035 -10.590575 22.195871 -37.922535 3.981437 29.387344 -31.97031 -0.86946154 23.043972 21.561605 -3.0271196 -40.188347 2.6155703 23.587688 -54.365555 24.305418 0.3511997 -34.95532 -90.43425 59.38336 -4.597872 13.906531 -50.55844 -36.46372 -27.630049 15.491948 29.675179 -12.104926 46.60186 13.460423 41.33043 -18.671024 -7.323883 -0.9976795 -2.5366957 17.48666 -10.381551 -26.9156 44.140026 15.405527 2.5390909 -19.80989 51.205196 -5.4054503 -71.09499 -2.3331478 48.04075 23.07501 -6.1129246 5.005772 8.129371 26.574087 -38.503384 33.817284 20.697935 -10.2298565 76.45355 -49.63696 -22.469406 27.2148 54.214455 41.412 49.2762 18.790781 -59.281525 -18.981539 34.995132 -104.347755 85.8651 40.81283 -65.4683 41.73555 -0.53300184 20.352936 -65.009476 87.66861 110.75646 24.764393 26.853903 -18.612545 79.07168 72.19105 -44.264065 -1.3770548 18.65524 22.25649 114.445496 -38.958946 -40.097694 85.014534 -66.62967 11.676372 45.992817 22.819063 -48.965904 20.767305 -0.9531435 30.441698 95.61903 52.651306 102.761475 -22.883392 -96.12636 5.5669384 -45.391174 -1.6285996 31.172447 -13.281686 145.95995 40.674458 -57.87178 -1.0135249 42.350822 58.924335 41.982132 -12.152282 -17.260569 2.6003428 66.413 65.30535 -16.307196 -11.120578 -56.955048 12.87959 -50.993755 1.001307 5.3699145 -20.072733 15.005278 -42.083893 18.583946 -5.2327204 33.377605 27.880758 13.083001 36.009903 5.544449 37.138996 8.610553 4.189103 11.373082 13.08716 5.1032486 -8.019645 28.970936 71.74898 28.359396 -5.138068 -13.677741 4.0005856 -3.6365259 42.378 10.1609955 -15.449656 -40.67096 -22.20788 -27.919565 44.160168 -10.368138 1.1702458 24.22795 -31.535755 -12.5198345 -5.1548557 -2.2939692 48.942467 -21.569859 -50.436684 -51.33138 16.686987 24.856743 26.253618 0.07064234 13.737076 15.176196 6.9062047 -12.373526 7.8851542 57.337517 -4.975645 -73.50423 -32.8427 -16.556286 -6.632889 -1.9978883 -13.512948 44.03229 13.334711 9.109247 -38.13973 -13.35924 -12.139775 17.763084 17.063002 -33.66577 30.234013 33.960396 44.49148 0.05547738 -77.031746 -33.498512 20.827173 -38.37083 -32.981407 13.186085 -7.6854954 11.404083 -22.00035 36.28483 29.672438 52.849663 -11.2902155 5.862703 1.8304981 6.8052983 4.516044 79.994 72.10576 -9.019447 -35.670673 38.57407 34.297558 2.3939834 -16.185219 11.812186 3.0250103 51.228428 -46.707867 -31.281176 -21.840326 63.918224 17.259296 25.104076 -31.085886 90.19535 -8.614237 23.700848 -77.07998 -14.140993 -20.720518 42.89895 19.42076	Alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
23278058	0.2421143 1.64304 2.1424568 -3.6862907 -0.5916924 -4.8183 -0.6979572 2.4589748 -1.5109572 1.9862828 3.8499064 -4.471528 -1.0241013 -2.0505168 -1.7890174 -2.0485468 -3.9018326 0.31497523 -2.2527673 0.5725602 -5.872652 -3.8117983 -3.8588972 -4.3619976 -0.79076177 3.0171754 1.7898742 1.3724222 -1.0367235 -2.6900454 -0.2730478 -4.7941504 -1.2394083 2.4990828 3.1587238 1.7836814 -0.6244025 2.7049983 0.03679067 3.6846695 -2.09102 -5.04195 -0.98915625 -0.096320845 -3.148962 1.9418173 0.20615534 1.7901777 -2.0583825 3.9747963 4.746391 0.11279966 2.5160973 1.6671668 2.2972474 -1.561346 2.6525843 -0.061132655 -1.4578881 -0.04514374 0.34319103 -2.8098454 2.2947874 2.5020607 -0.7076206 1.4492991 1.413274 -1.4235486 0.96567816 -0.1452074 0.6283383 2.3041499 -2.2029476 -0.09010047 -3.061556 0.7058254 -2.0268126 0.59313667 -0.09691292 3.3969536 -3.2316759 -2.2420437 0.48006886 1.4708004 1.4700723 -3.241846 3.095467 3.7788312 1.510737 2.6869593 -0.13320816 1.2535155 -0.67355746 -0.4190777 -2.6378078 1.4731351 -0.52499884 -0.1150963 -1.4190296 -0.19994645 1.9102366 1.5271283 -2.8225787 -2.7951827 -0.7937023 -0.7608351 -0.6450403 0.004622765 -0.037922982 1.7829928 -2.0388286 -2.5071168 -2.3692524 1.2885716 3.4211721 -0.8987733 0.46081486 0.19596665 3.357124 1.5994431 4.0688777 0.36962765 -3.9617877 -1.0795707 -0.35630843 -3.1021314 3.7319424 5.082569 -1.0588194 -0.6623076 4.2701664 0.1762138 -2.5467625 1.0709444 1.5619977 -0.4700664 0.67747706 -0.45485157 6.145184 -1.8203677 -1.6362665 -0.95878273 2.0096524 4.7601027 4.2796803 -3.468557 1.5940404 2.8949711 -1.4683132 1.431764 0.18490347 1.8253773 -5.0279074 -0.6925527 1.352029 0.46927023 4.2730103 2.537024 2.5329585 0.8090517 -3.5228248 1.560782 -0.44513953 -3.746111 1.7090784 -3.710579 3.3549666 0.779269 -3.5771713 3.3665512 0.13243274 3.6924853 -0.07963103 -1.8144432 0.52444273 -1.4447144 4.948261 2.6504662 -2.1503408 -7.114085 3.180043 0.8756316 -2.5494952 0.6731919 1.554696 -0.30769527 -2.0269296 0.7155869 3.277501 3.6883628 2.8380063 6.6752424 -1.7465372 -0.8009453 -3.8784537 1.7188056 -0.17923637 1.7403822 1.4856505 0.532957 -3.4649806 0.45695087 1.3850757 2.1517758 0.5403739 -1.5308926 1.2736803 0.1897147 1.5841198 2.5771172 -0.31870878 -0.54623747 -0.7486701 -1.2058601 -0.5828202 0.1646733 -2.93912 -0.6786507 2.509269 -1.0250554 0.4116791 2.416092 -0.47059155 1.5602055 -5.9947534 -1.1159854 -2.0377665 0.30291665 -3.4409208 3.6898406 -1.0593222 2.6193094 -2.0457425 -1.4505047 3.7672343 -1.8480015 3.7985504 -0.43047994 -0.2737297 1.2577862 2.246251 0.61605966 -0.31471452 -1.8985252 2.908962 -1.6136743 -2.9705646 1.3382134 -3.8474648 2.4446633 3.411998 1.7930304 0.31329352 3.426657 -0.6216124 -0.5112207 2.6397264 -5.2446437 1.6855165 0.4874802 1.6469582 -1.3970938 1.6302896 -1.2485328 1.9127811 1.8365889 2.2207851 0.08657363 5.37879 -0.6928696 -0.9540864 0.495897 0.55274475 1.661979 5.035125 0.17602696 1.4071498 -0.80356705 -1.5529244 -1.6241834 -1.5160106 -0.6727345 -2.8443587 -0.5864337 4.9524226 -0.5303859 -1.4373012 0.6886559 2.7790313 0.21885821 5.013877 1.3086538 2.7003205 -3.4894977 -0.84376204 -5.007956 -0.74225557 -0.18671125 3.297254 1.4668704	5-hydroxylysinium is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of 5-hydroxylysine. It is a conjugate acid of a 5-hydroxylysine.
71296133	-0.40514156 13.011448 3.8954003 -8.885848 -6.369312 -28.773216 -0.7090225 6.120116 11.252307 13.27458 4.1210566 -10.421485 -4.3315206 12.045566 7.7777276 -8.124768 17.201199 -7.534142 -44.353733 10.692762 -8.219937 -24.218477 -14.37609 -18.110647 -18.903505 1.6589973 5.396636 24.981236 -4.7932343 -15.54155 -1.2973545 -2.2246614 6.117195 16.109587 31.157417 6.5317817 -4.389532 21.710886 2.1934752 5.278275 -12.761117 2.8718023 -2.4432704 -6.0669823 -12.7519455 1.5720115 -0.960091 8.265379 -2.9059436 30.606869 17.336918 -4.0367765 19.49235 9.468624 25.220055 1.6528234 -6.9837723 8.515524 -4.6430283 -6.7314057 8.939296 -16.864038 0.37238336 20.67922 -10.553654 4.0024276 8.253895 2.8413374 10.824743 -9.615434 7.357022 10.504636 -23.814478 11.295037 -2.4270139 -6.825049 -29.733427 19.3212 3.2335362 3.4583774 -18.549486 -10.024884 -7.1655326 10.576068 10.012608 -3.593091 9.388533 4.8624854 17.045652 -8.8671875 -3.905214 2.6383119 9.2356825 8.194685 -1.7750669 -6.0042896 16.725767 0.520455 5.822537 -4.8840723 15.961085 -2.4244535 -22.492832 -5.8861394 1.7506846 9.11327 -2.8901513 -1.3659543 6.3188357 13.545225 -11.189625 7.6733937 -8.897683 -5.63085 11.456587 -12.662374 -8.810584 9.964127 17.836496 19.334486 19.825083 3.1343215 -7.5732327 -5.1120934 7.385297 -40.445496 28.565542 18.85813 -17.079865 19.500252 7.133419 -1.8953416 -23.9065 25.370623 36.59453 5.9738536 5.0065556 1.8614693 36.738136 23.87392 -17.477951 -0.6457423 1.5264906 12.026086 34.905563 -32.96418 -14.70608 23.725878 -28.071192 6.246803 7.537533 2.5852206 -25.319921 11.377849 1.924325 8.866773 27.597086 24.746346 40.535206 -11.46334 -37.716248 7.519219 -12.068597 -11.01255 6.6434846 -4.569875 40.696022 22.151283 -19.708063 2.8690279 14.758178 24.42845 8.486625 1.0340801 -6.695224 -1.3885591 29.247478 22.589682 -10.059203 -6.3657417 -7.9398093 -0.14901222 -20.707531 0.49476022 11.59077 -1.5325586 -4.996843 -8.190636 3.7645855 1.3431408 12.654367 20.050339 8.764372 3.4551618 3.9828846 10.984555 11.933099 3.4636781 6.1775455 6.21079 -7.1024632 -1.084757 11.150639 21.859838 2.2556796 -5.164003 -0.37228504 -2.4990187 2.644518 11.677661 -1.1503679 0.7614776 -7.769224 -15.428143 1.254865 8.646825 -3.4690092 -3.9192379 17.720047 -6.6482897 -3.2683868 10.10469 -10.081762 18.154188 -21.934252 -5.570149 -17.205158 8.442938 4.2503624 6.705762 4.88546 6.125173 0.25548646 -6.6761165 -0.8972917 4.3040466 23.247423 -6.1082473 -23.431591 -16.11535 -4.6278434 1.2960259 -1.8852453 -5.405543 9.596259 4.0788765 2.3850584 -9.301747 -8.122443 2.4372346 10.760005 6.107439 -8.029286 7.365946 8.916358 7.8055944 8.069438 -24.981943 -10.621775 1.3403798 -9.924742 -16.106472 -1.6196389 -5.920207 2.1510553 1.0083379 13.765969 5.751761 14.366591 -5.639868 -5.958434 -1.3135841 8.954351 7.6700873 20.145115 23.17707 -6.5582485 -7.5841684 10.245405 5.199942 -13.337802 2.4232378 -5.762838 -2.8314414 15.865445 -10.744395 -7.5040092 -11.626046 25.167784 11.200715 16.601648 -4.3738656 29.791292 -1.1244799 4.9169636 -23.440054 1.1083914 -0.34007505 14.486738 10.174435	Nicotianoside II is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosyl(malonyl)glucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It derives from a lyciumoside IV.
10765720	7.101482 6.9383388 -2.2360659 -2.0057156 -5.452139 -4.979429 -7.0100055 -0.033614747 3.2217636 10.67357 11.033513 -8.545794 -2.5131695 14.679461 4.3149214 -0.83948404 15.983501 -2.7327724 -12.451316 4.961076 -2.6979501 -14.806706 -9.853511 1.1721084 -10.380178 2.519454 0.18654707 16.98617 0.0662507 -8.034822 2.932531 1.3276986 -1.992689 7.7393227 13.271026 -0.71844834 -0.6707079 4.7561855 -3.54672 -1.8819337 -6.6235833 5.975456 15.126055 -5.2398763 -3.225783 -3.5637307 1.2368972 -0.730918 -1.1061598 6.6908684 7.872301 -8.081685 6.884216 0.6780379 3.9947863 9.0230255 -3.4767122 6.921112 -2.4038765 -0.845347 8.94553 -7.725702 -4.861726 15.4113865 -5.659534 -3.2165732 4.5843625 5.6518283 3.3259606 -4.9747868 -6.659617 1.1915306 -9.821466 -0.19402047 5.4238806 -4.481935 -3.8391168 14.759305 4.976008 6.536449 -4.460641 -1.9025412 -0.1783518 9.797033 2.1178691 -6.2756343 4.0178003 -7.305932 14.919737 -5.3000474 4.473318 -1.3714726 -4.3493743 3.2041285 -2.9575913 5.8168855 2.214836 5.0730677 -5.2306275 -5.580995 1.0454333 -13.108149 -9.163597 1.6354504 8.0912075 7.68002 -6.764571 -12.30029 -4.288645 9.746474 -10.329771 5.90122 2.897555 -2.6674078 10.290596 -7.178048 -0.74508935 -1.5849482 7.968399 10.186552 3.6981294 4.3141513 -4.5552564 -3.5682538 10.866519 -15.12474 13.29624 3.5098734 -3.972497 9.851484 2.3236334 2.900289 -10.979924 4.2870665 11.727476 5.9460015 4.5689516 3.545938 10.610522 11.371819 -5.7486925 -0.20124519 0.4534567 5.714757 4.2220874 -7.38164 -8.545399 6.802185 -6.291945 -1.8631821 -4.1342964 -1.7332351 -11.095329 3.073501 5.921113 -2.7878556 7.503608 5.9417915 9.482845 -6.7305164 -7.974282 4.125613 -6.236608 -4.8770247 -11.764011 1.1653147 13.820371 5.941985 -11.200172 -5.889622 2.8283849 8.79719 1.1185211 2.8468113 -4.346566 -4.0609775 -1.8794248 9.366766 -2.1432064 3.9429884 -4.8889647 4.754782 -11.280893 -0.79887164 3.825136 -1.2552742 -7.2237334 1.0752196 2.2105975 1.4121655 8.289918 5.721731 4.1787386 -5.8884306 5.3406754 1.1080105 8.735321 -2.0599773 1.5528557 6.0142913 3.2280433 0.9717797 4.5322223 11.17075 3.5714822 5.0522504 6.950966 -0.9676718 4.8478193 7.0891485 1.5593482 -1.1946609 -6.568901 -9.279101 2.3475845 3.333183 0.5430495 -3.763905 1.0205153 2.4298441 6.046899 -7.944796 -6.2845016 -0.1186769 -0.41857994 -11.065 -3.8705 2.549741 2.8377097 7.2531514 0.8816041 1.6532114 5.1559896 -3.4221356 1.6775827 4.129814 5.8290133 -0.9742539 -3.955822 -12.486886 -7.4533544 0.13993 -8.001362 2.6670141 -6.387152 -3.5700223 -0.90224934 5.7942038 -5.9159627 -7.759786 2.9856951 2.620054 -4.30674 0.56839526 1.2611521 10.052502 5.3154025 -6.5345726 1.8760424 -0.26433182 -9.579324 1.4348398 -6.637121 -0.017788466 -6.2704 -4.579933 2.5966687 -0.78332555 6.6429334 -1.1147261 0.8848167 -3.285713 -2.61801 11.687589 8.701042 -0.27021497 -1.9903686 1.4809983 -1.5129497 -6.273724 -13.585068 -4.681441 0.29157063 2.2419586 0.61077243 -7.8267646 -12.605178 -1.0143349 11.710158 5.0360274 4.7666802 -2.1391802 16.214088 5.526427 -5.213038 -16.522991 3.6739655 -4.3293014 1.0211384 8.628853	12-O-acetyl-16-O-deacetyl-16-epi-scalarobutenolide is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus that exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a secondary alcohol, a gamma-lactone, an organic heteropentacyclic compound and a scalarane sesterterpenoid.
403	-0.7264153 2.0416672 -1.3503251 -1.2001716 2.1508436 -4.2568684 -3.0596883 1.54188 -2.1473358 1.3995659 2.0983324 -3.115873 1.0313767 2.771877 2.0619817 -0.77519387 0.9269229 0.14298177 -4.800085 1.5084366 -1.5825261 -1.780992 0.09036048 -2.619502 1.1755656 -0.38292477 -0.89890355 2.3684843 -1.0564641 -1.7183977 -0.5218794 -0.49749053 1.5041497 1.599188 -0.051448442 1.6409454 0.52672106 0.79621917 0.37311044 -0.773026 -1.1457548 1.2423122 1.3497444 -1.4938871 -1.4281408 -0.93386555 3.1384566 -1.1862066 -0.31497034 1.976775 2.445173 0.5592199 1.0201905 0.6331224 -1.8963495 0.19068366 -2.185428 -2.7933674 -1.769052 -0.76664853 -0.6175555 -0.17650212 0.2836609 -0.33955306 -0.9056777 0.42200395 -0.21294203 0.3828674 -1.7547094 2.074454 0.957168 0.87965655 -0.48557675 0.5990085 -0.8155971 -1.1342076 -1.945297 2.7936583 2.909699 2.783402 1.2311178 -2.047385 -0.15974936 -0.19704969 -0.7392295 -0.7697962 0.6390636 -0.6872911 3.017651 -0.99905753 -0.44548815 -3.361721 -0.429825 0.4765255 0.45804262 0.22527313 0.14342566 -0.33292454 -3.6380177 -0.2843445 -0.97074085 -1.5354095 -2.3900685 -0.7871905 2.3269258 0.6992003 0.35818148 -1.8631464 1.4034668 -0.46394354 -2.4225833 -1.9566944 -1.3261001 -0.87698853 3.8641796 -1.4523566 2.6429496 -0.24030517 0.2818384 2.4337919 0.45516944 -0.83257085 -2.7739623 -0.75771356 3.1963615 -1.8410664 1.5406793 2.790698 -0.11535304 0.72836816 1.8594915 0.82860696 -2.4398627 0.026373982 2.614094 1.3163793 -1.1340952 -1.3703748 0.858724 1.4876717 0.01033432 -0.2888484 0.24318463 1.4378079 4.7429395 -2.131688 -0.56523204 1.1386204 -3.191387 0.797205 4.620332 -2.24339 -4.716514 0.5271013 -1.7860975 1.0742797 1.9399766 -0.080880165 0.018267348 -3.4798708 0.20800166 -1.1985332 -1.1572822 -1.1932839 2.8547945 -1.2928277 5.2695317 1.8577063 -0.69540673 -2.3021348 -0.2172732 -0.62347084 3.1915169 -0.439915 1.9904466 -1.2468481 2.0457287 -0.7889286 -1.8170563 0.5089137 2.9129634 -0.7664815 -2.672806 -1.792632 2.3426008 0.43195912 -2.6014583 -0.11830724 -0.16537416 0.6237302 3.8186834 -1.0598835 -0.22399159 -0.40114236 -3.4356227 -0.1989125 1.5458009 -0.6802155 -0.4576912 -1.2535088 0.28301868 -4.8814707 1.0763558 0.76533496 0.71320516 -0.03698483 0.35721925 -1.1992964 3.62196 1.1989365 -0.6351436 3.6038342 0.5339145 1.1195191 1.730036 0.99728274 -0.73123175 1.9109685 -0.54646564 -2.270361 0.89645517 -5.084511 -3.0033538 -0.8826362 -3.108289 -0.10669671 2.0930836 -1.4515438 0.22901633 -1.5665251 1.302154 4.3494062 0.52343553 -0.37947127 -1.6394179 0.67886055 -0.85558546 0.18329939 1.2941161 -1.2855003 0.3946925 -1.5116457 -0.8536118 0.7525587 -0.6109046 -1.6671929 1.1239431 -0.68844384 -0.80709 1.6068865 0.60039544 2.7399485 0.7787814 0.5528218 -1.3208739 0.38285977 0.9489879 -2.230653 -0.27537018 -2.7195325 -0.4542316 -1.0532244 -2.5560098 2.0821025 -2.205434 -1.2255375 -0.500145 1.216146 0.038259614 2.597811 0.5689024 0.26698792 0.11362873 2.8245564 3.8312664 -1.9209111 2.1384566 1.9807115 0.5440341 0.14273852 -1.9579049 -3.6331246 -1.015884 2.8698204 1.1844058 -2.0376341 2.2788606 -0.1164765 1.5190675 -0.45441604 1.0353221 0.25123942 2.395638 -0.8841033 0.3749754 -2.0299053 1.3371235 -0.47690606 0.14931941 0.84831685	4-aminophenol is an amino phenol (one of the three possible isomers) which has the single amino substituent located para to the phenolic -OH group. It has a role as a metabolite and an allergen.
14804	-0.33375984 -0.5512179 0.36028883 0.1122206 -0.9721833 -0.18057859 0.4081757 -0.21355855 -0.07859698 0.436318 1.065857 -0.124640554 0.1265141 0.113574915 0.5101515 -0.57283735 -0.42907947 0.14561652 -0.9360851 -0.024681402 -0.59585714 -0.2431967 0.101803705 0.47772047 -0.26983875 -0.061714686 -0.40987363 -0.18604226 0.2013295 -0.42425877 -0.21659327 -0.53608114 0.23395124 0.085731536 0.63873947 0.2398138 0.05707776 -0.39693904 0.04076744 0.890987 -0.2411193 -0.7357974 -0.63660836 0.15428767 0.34696597 0.8654769 0.47745273 -0.0070507526 -0.7711624 -0.30151165 1.1545011 -0.11068993 0.4193711 0.49955702 0.4107433 0.49090347 -0.14328822 0.25283378 -0.3264531 0.07917116 0.8052399 -0.026697574 0.049256388 -0.7787717 -0.20819467 0.32017997 0.26835948 0.18315046 -0.35345823 -0.32309905 0.41189206 -0.15020922 -1.2522883 -0.09565534 -0.47743005 -0.10705084 -0.05096893 -0.3735013 0.35740113 -0.10823321 0.009351652 -0.53594387 -0.75673854 0.23357001 -0.32951397 -0.61780113 -0.4073014 0.7683375 -0.042450164 0.7173332 0.25903407 -0.7744083 -0.5637099 -0.13481992 -0.13187887 0.8575107 0.85935056 -0.016108148 0.15099177 -0.37092578 0.40832055 -0.47515652 -0.33600044 -0.16986945 -0.27177352 -0.59188855 -0.39981672 0.77792674 0.3459086 0.18351558 -0.9007897 0.39374602 0.5774694 -0.30847466 -0.054180026 0.60959446 -0.38103494 -0.98602617 -0.33028376 0.09873356 0.9980866 -0.87244254 -0.059398405 -0.2160184 -0.3393039 -0.06957494 0.39282423 0.19850758 -0.18462282 -0.028765067 -0.43241882 0.08854577 0.081469275 -0.7204915 0.10719194 -0.39821994 0.75037 -0.4916675 0.08599165 -0.30190617 -0.50124013 -0.21844807 0.4193249 0.16566929 0.7031884 0.3794884 -0.5220605 0.2033721 0.8305613 -0.5703072 -0.07006481 -0.3696155 -1.1748519 -0.23550272 0.16168457 -0.21146189 0.82345086 -0.6577097 -0.46126717 0.44981784 0.33764946 0.16064689 -0.32345438 0.14621419 0.2723182 -0.4644723 0.6804687 0.33860624 -0.18203326 0.09622021 0.50414 -0.13689305 -0.3613522 -0.18661588 0.6094723 0.2861017 0.39446872 0.32011232 0.28837326 -0.13265619 -0.16852173 -0.071370445 -0.32718718 -0.009108983 -0.7100268 -0.16528171 -0.50960875 0.30141547 0.64791286 -0.41580582 0.102436036 0.89197326 0.29353952 0.27653944 -0.50934124 0.50085133 0.9061096 -0.35563964 -0.04245046 0.043655872 -0.019989224 -0.15580308 0.6111336 1.0762194 -0.5555455 -0.29216313 0.32446298 0.023328546 0.54391277 0.46195006 -0.6504467 0.62020004 -0.12415795 0.4550122 0.8911687 -0.40098107 -0.04046362 0.48172578 0.07304889 0.36171252 0.43051696 -1.0360909 0.0068014115 0.5215077 -0.1527719 -0.67500496 0.23034357 -0.40821123 0.580015 -0.089832656 0.25537252 0.3300978 -0.086832345 1.176442 0.12344332 -0.6421834 -0.22069088 -0.04269625 -0.06032508 -0.27378255 0.6473423 -0.71970105 -0.99241465 -0.021709759 0.43361467 0.41296196 0.18272012 0.35626245 -0.6063845 0.30599916 0.030832259 0.66859055 0.5694922 0.83717453 -0.18971252 -0.24698803 -0.34558326 -0.35468972 0.70028335 0.64097226 0.30299154 0.18557926 0.74047434 0.44954738 -0.25940156 -0.14376295 0.16217628 0.45911434 0.6780282 0.41101873 1.020792 0.024267504 0.76606274 1.372 0.5748762 0.333346 1.2489793 0.5226008 -0.20549473 0.044009082 0.40855086 -0.51885 -0.8886867 -0.27902874 1.327873 -0.23776017 -0.55587995 -0.044468075 0.045368657 0.62681055 1.5581654 -0.3211594 0.8092607 -0.85263157 -0.33917663 -0.26970267 -0.7375093 0.46149495 1.7921278 -1.0071943	Sodium sulfide (anhydrous) is a sulfide salt with formula Na2S. The pentahydrate and (particularly) the nonahydrate are also known. In gel form, sodium sulfide is used to soften toenails to assist in trimming (and so relive pain) of ingrowing toenails. It is a sulfide salt and an inorganic sodium salt.
21777925	-0.84881425 15.367483 6.3765707 -7.9983215 1.0338631 -34.533043 0.042995423 4.2991447 13.5471 8.976416 4.2531953 -14.753002 -13.630351 10.263719 6.3994317 -8.461152 8.8363905 -8.034134 -47.096058 15.865402 -14.150015 -27.65858 -14.96727 -18.243708 -18.179588 8.828639 3.021843 19.797533 -2.803238 -15.522108 4.28523 -7.920885 1.7295729 19.128227 34.345528 3.445692 -11.524894 28.822428 0.9327431 7.0795784 -18.604967 0.18677285 -3.7435045 -3.7104876 -14.443964 -3.2823813 -4.607357 12.501502 0.49343473 38.897945 18.162754 -2.547439 19.730429 5.869603 29.252222 -4.4680395 -4.805851 10.957694 -6.526887 -3.8877397 2.9849544 -21.577621 2.0053241 22.80007 -5.5443597 2.338608 6.946043 3.7678201 5.0894017 -12.668041 0.07072018 6.5372267 -22.444485 14.358342 -2.093179 -9.083063 -29.660206 24.446459 -0.2536588 8.02924 -23.603857 -11.002086 -6.4639063 12.228689 10.878664 -5.2594767 15.825051 5.6220512 23.669819 -11.916006 -1.2430214 5.463347 3.9926481 4.0607543 -3.2264168 -8.507325 15.512309 3.777918 8.046683 -1.5423677 19.569906 0.55867994 -24.563965 -2.0791876 5.0458007 13.344813 0.19481246 -1.5773151 3.4589581 16.85684 -15.085752 13.631134 -3.1488154 -4.3721056 22.509468 -14.103131 -6.4524984 12.773748 22.43974 19.288576 23.77228 8.673868 -20.352072 -7.1258707 10.970294 -46.03646 34.06989 22.058302 -18.028679 18.530375 12.110723 -1.542875 -24.426981 30.355118 40.002464 6.1587553 10.981292 -0.8569832 35.346786 22.524231 -19.38659 0.17201614 2.3691206 10.406957 42.690968 -26.189816 -15.644701 32.638195 -27.342848 5.1503067 15.115557 6.7285523 -22.553694 9.353508 -5.2316766 11.830619 33.07137 24.68793 43.63897 -9.368343 -39.45264 5.679743 -16.248375 -9.130005 13.87701 -3.4301724 48.991577 22.828976 -23.641888 6.8067346 18.317741 29.078058 7.722657 1.523582 -8.132087 -0.7181387 30.415472 25.120975 -16.851507 -16.87001 -13.512799 4.3959417 -21.656221 2.105683 8.265684 -2.0298636 -1.0937965 -9.056405 9.565975 6.665511 12.13884 22.43033 2.587631 9.07857 3.3925917 8.754395 5.6646805 7.914817 7.7673893 6.3421354 -6.22688 -2.9606037 12.103497 26.35758 9.587993 -7.2703824 -2.697559 2.8062801 0.21298593 15.190377 -1.1705593 -7.387994 -8.269556 -17.053776 -7.9628196 12.886424 -8.215924 -1.9279231 15.2111635 -10.988586 -7.230591 4.8080997 -6.649231 18.335817 -23.906841 -11.035685 -20.520205 6.277501 1.9470462 13.513314 3.358972 6.8130517 -1.097719 -4.925754 -1.8277265 4.498912 29.10881 -1.4607759 -25.9151 -9.310376 -6.6041617 -2.8221412 1.650939 -4.996973 15.954378 5.15014 5.1716776 -13.38406 -8.593704 0.19674805 10.969049 4.032433 -11.778697 10.718674 11.05852 11.464139 5.3514066 -27.599543 -14.720334 3.8400598 -10.272883 -13.502202 2.553943 -6.9455924 9.171769 -3.8340046 9.140153 1.5198174 21.240093 -5.9007874 -3.7589085 -5.988473 4.463228 5.061371 23.729809 27.915869 -7.1399 -14.084338 16.865362 5.2613378 -7.5134954 -5.8108077 -0.5775458 0.28152788 21.528194 -8.915012 -6.8361177 -11.4147215 24.221193 9.65991 15.182259 -5.2106023 32.91896 -4.3605294 8.50832 -31.570635 1.0892856 -7.485844 14.043667 11.148725	Caminoside A is a glycolipid with an unusual non-glycerol aglycone, 10-hydroxynonadecan-2-one that is glycosylated at the C10 hydroxy group by a branched tetrasaccharide residue. It is isolated from the marine sponge Caminus sphaeroconia and exhibits potent activity as an inhibitor of a type III bacterial secretory system. It has a role as a metabolite and an antibacterial agent. It is a glycolipid, a butyrate ester, an acetate ester, a beta-D-glucoside, a tetrasaccharide derivative and a methyl ketone.
2268	0.024498805 6.668141 -1.2270261 -1.647632 1.9969836 -3.1839905 -5.991388 1.118502 -1.372385 3.3880918 8.799711 -7.33518 2.3836484 10.193682 2.6164877 -2.7682102 2.9218376 0.48378637 -9.729783 7.5366316 -3.410854 1.1282082 -3.2547371 -4.656459 -3.907623 -0.7323907 -1.7434686 6.0233502 -3.1174636 -4.6723804 -1.0570838 1.2068962 0.48494995 5.8010736 2.7404258 2.22609 0.26056212 3.5971994 1.7670429 -1.7188847 -0.7448695 3.6211073 -0.8607939 -0.098045945 -3.5669158 -2.3835673 7.09156 -5.2094088 -1.1561761 -1.222517 7.5896235 -2.7766328 1.8466746 3.2418523 0.76573503 -1.7505305 -1.0886773 -3.638566 -5.5031667 -1.6726418 -1.5933056 -2.462799 0.06760439 7.2759824 -1.5841515 -0.61022615 -2.7495697 0.29306656 -1.234328 3.808221 -1.6875736 0.40988278 -4.073622 1.8521881 -1.6518036 1.4258182 -5.821512 3.9445162 4.1093836 5.6958857 -0.17004897 -2.2386506 1.6249642 2.6322513 -3.910749 -0.19368188 1.8645847 0.3279595 7.792697 -4.4875836 -3.963881 -2.6691651 2.5890248 1.7637577 -1.5358136 0.80884826 2.4719222 -2.097159 0.5969519 1.208943 -1.0558991 -0.19912803 -3.364474 0.174865 -0.028851032 1.0899194 3.553208 -5.266379 -1.3876824 7.964813 -3.5121925 -3.4129415 -6.314141 -2.6691244 3.3388762 -1.0747066 0.8475662 2.0265152 2.3723927 2.446886 2.6806862 -1.4775405 -6.7097764 -1.0792352 7.1304145 -6.6218925 9.5787115 2.5117557 0.23025808 5.0886087 5.2876277 -0.67056215 -6.6191278 4.9402437 6.6188827 0.7470565 0.9978861 -1.0126371 2.148833 5.7722225 -1.0174291 1.2996502 -0.77690434 2.3295562 7.77773 -2.6533244 -1.9622394 4.968686 -4.891762 1.6458706 6.551752 -1.3599404 -8.689351 1.1884123 -2.2110934 0.45665255 0.35990065 3.141605 3.995335 -6.945546 -4.0938005 -1.0301045 -8.6304035 -0.3490883 4.033835 -5.3244224 10.839452 5.9067373 -3.866051 -0.54144007 2.1584616 -1.6702069 6.176345 0.66265357 3.0450072 -2.5081375 6.5111055 0.5974424 -2.2852452 1.7747924 3.765768 0.7489772 -0.62842 -2.4142017 4.27648 -0.26738358 -4.904427 2.193518 -0.8440885 -1.4672582 7.1401544 -0.9300756 -0.3602594 -4.9188905 -1.699781 -0.32109028 -0.57310134 -2.0349915 0.80806786 -0.43073583 1.4755969 -5.266058 1.4428662 2.4675846 2.0103877 2.399098 0.800672 -1.4442084 6.7726474 3.428738 -1.8375154 4.7249737 3.9936438 5.727632 2.2932358 5.503907 -1.8260438 6.343206 -0.385911 -1.1023412 0.8655921 -9.200942 -3.2870975 -1.4931755 -7.9442844 -0.8623439 5.9163485 -5.1440916 1.8857375 -3.8876767 3.743435 8.030032 0.03962183 -3.6894016 -1.4591646 2.897082 -0.6891186 -0.2731769 1.3415121 0.3422428 2.3016663 -5.044099 -0.96257114 -2.2463825 -1.2258404 -1.7331303 4.732938 -1.1927329 -2.613295 0.7538252 0.971546 2.3425317 6.9786644 -3.3477795 -2.9287508 1.3960268 2.2275002 -5.286853 -0.21884328 -4.225091 0.6842284 -2.3512292 -8.05577 2.2192411 -1.0179176 -0.5790304 -1.3854506 1.8337057 1.7520155 3.355801 2.493103 -1.9186566 5.415515 5.138314 10.159462 -4.4181447 4.170129 -0.15734947 0.8137189 -3.0264616 -2.889716 -7.282658 -7.581778 5.309043 3.3306618 0.22749822 5.807626 -2.054975 0.3174554 -2.113194 2.648445 1.577204 4.843092 -3.5867114 4.256815 -2.5390573 -0.93695235 4.5580916 0.38006175 1.6876667	Azinphos-methyl is a member of the class of benzotriazines that is 1,2,3-benzotriazine substituted by an oxo group at position 4 and a [(dimethoxyphosphorothioyl)sulfanyl]methyl group at position 3. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a member of benzotriazines. It derives from a hydride of a 1,2,3-benzotriazine.
91580	-0.3533788 -0.33863962 -0.8691596 0.2432257 -1.5641707 0.8103164 0.15629321 -0.1733657 -0.7214917 0.6080109 0.89340204 -1.0825032 0.58008885 1.1395135 0.6192385 -0.70119524 0.16377728 -0.27406865 -1.120445 0.74544245 -1.0517678 -0.4563168 -1.0107479 -0.10356971 -0.948466 0.14098127 -0.5543426 1.173016 -0.11629395 -1.6186656 0.1422775 -0.29668865 -0.3891619 1.36675 1.6063919 -0.11060108 -0.4028287 0.17344582 0.46168357 -0.2285871 -0.090270475 0.15212496 -0.06942604 -0.43406782 -0.53638184 0.1462379 0.9267318 -0.36304504 0.08818604 0.687621 0.85789067 -0.6677579 0.24500954 0.23896895 0.5903387 0.5112379 0.2110546 -0.34180903 -0.5591337 -0.46719664 0.12473994 -0.61537886 0.820345 1.7196003 -0.6795233 0.10079426 0.3570079 0.33980593 -0.6063517 -0.18974476 -0.19778809 0.45404837 -1.7473768 -0.46154672 -0.012713097 -0.011973053 -0.5374249 0.0074231178 0.08008644 0.72193 -0.12876903 0.49589002 -0.44292745 1.6364546 -0.1265487 -0.5388522 0.54680973 -0.8409261 1.2659582 -0.049685597 -0.3089711 -0.12473859 0.22340624 -0.0064558303 -0.14514479 0.93634576 0.5394208 0.2215603 0.29650563 -0.4041517 0.5763408 -0.60199773 -0.1751245 0.3335912 -0.26986417 -0.028742835 0.47194684 0.091564685 -0.42428747 1.0136182 -0.50242496 -0.1725007 -1.2343928 -0.75729406 -0.49130195 0.0960626 0.21654393 -0.031186543 0.42048794 0.6668428 -0.25510517 0.23872972 0.5403313 0.65033287 -0.116593555 -0.9206331 1.2703235 0.56578034 0.60685307 0.8794104 1.2289494 -0.50627404 -1.0148654 -0.038044527 -0.47036892 -0.34300166 0.15017198 0.60112244 1.3471859 0.49654973 -0.6734152 0.34713787 0.01967296 0.11952457 0.7443526 -1.3251064 -0.8227932 0.7224572 -0.77495253 -0.05775731 -0.8872931 -0.5869481 -1.5985098 0.361612 0.4405544 -0.69115734 -0.22790346 0.679293 0.4575471 -0.3921439 -0.13384551 0.37685475 -0.42311242 -0.49119073 -0.057040714 -0.52246547 1.0435941 1.4088124 -0.78906244 0.3994436 0.366191 1.2232901 -0.5275796 0.7147549 -0.058464605 -0.5678116 0.7460855 0.9306107 -0.31628636 -0.9890491 0.4911274 0.09983948 -0.034912188 -0.24776316 0.07968285 -0.061883762 -1.8130873 1.0082726 0.32167393 0.33789086 1.1181293 1.395315 -0.1025232 -0.6431059 0.72454053 -0.42702067 0.13497896 -0.090757966 0.9946508 0.490717 0.30142966 0.044402614 0.9552339 0.6002768 -0.6831176 -0.06781699 -0.07846851 -0.05417861 0.3019406 0.20991445 0.101474166 0.44051147 0.4724999 -0.057865366 0.9219853 0.5367525 -0.51737225 1.0430348 0.11105736 0.5288658 0.37365186 -0.5682913 -0.1493161 -0.19283773 -1.1400961 0.36081475 -0.07341312 -0.8341233 -0.34707612 0.7154586 0.49037814 0.8913244 -0.19571002 -0.9223836 1.0699723 0.15634087 -0.44217756 0.037967358 0.24967119 -0.4772165 0.29088193 -0.07740557 0.2884916 0.19125569 -0.8678422 -0.3019994 0.43659514 0.052159294 -1.1108947 -0.30372682 0.011967305 0.22652644 0.9818923 0.93042266 0.38106182 0.052572493 0.2714846 -0.3692837 -0.031033255 -0.40606079 -0.08591728 0.2945625 -1.2984433 -0.5268164 -0.042774227 0.30034336 0.9832466 -0.038023055 1.1820142 -0.099591725 -0.35576215 -0.51356924 0.2927447 0.6806758 0.39305282 -1.7083901 0.274564 1.0189145 0.039034955 -0.7716234 -0.96537024 -0.10156308 -1.2351867 0.69532937 1.2405257 -0.09868502 -0.6558732 0.35159606 0.30603352 0.600225 1.3116255 0.02227892 0.51814973 -1.263114 -0.44735298 -0.9627097 -0.54796743 0.8537623 0.44170615 -0.26709506	Trimethylselenonium is an organic cation consisting of three methyl groups covalently bound to a central selenium atom. It has a role as a human xenobiotic metabolite. It derives from a dimethylselenide.
44584754	-0.011058256 13.4130745 -3.676903 -8.895826 -11.487574 -21.095327 -11.747195 2.1968656 9.624489 10.201844 13.807435 -4.7668777 -0.9347313 13.134285 6.430091 -5.749728 17.502934 -1.8117299 -28.9613 6.7918315 0.5009591 -21.433668 -12.328651 -2.0701797 -11.0729065 -8.61688 0.742998 22.673714 0.59939396 -16.127718 4.131582 -8.650989 -1.6588439 10.224719 16.156982 1.3439262 1.9330114 14.3609495 1.4016572 -3.97863 -7.720113 18.864113 11.40825 -15.7885895 -5.3689947 -13.469677 2.6607466 1.7027111 -0.72874975 14.215699 19.618122 -9.714656 11.620257 5.697978 8.9847145 5.843233 -12.510756 2.0896113 -9.561579 0.3348198 9.457439 -7.288877 -3.857756 23.106003 -13.684808 5.729354 12.821399 3.1322079 6.380381 1.4987029 -7.6566267 6.5013876 -17.43459 4.404222 1.3210422 -0.99578667 -23.289845 20.048817 8.796614 18.783255 -8.949839 -3.5766842 1.4362093 13.972416 -1.0254663 -11.629641 7.6671433 -6.906571 24.389946 -6.51325 -3.2524486 -3.9204922 -5.6641335 5.944715 -7.9896274 2.5237827 10.797778 6.7031927 -6.4280767 -10.065281 3.662274 -15.717019 -17.083242 -5.5981464 9.322544 6.7021666 -3.0108056 -21.73538 -2.8395936 11.105156 -7.100684 -0.62355673 -4.3951216 -7.1407704 23.151772 -9.9140625 2.2322195 8.175228 10.573504 15.853228 1.5512369 0.89141184 -4.7781353 -2.9149024 15.827413 -28.106205 24.017744 14.099015 -0.9220997 16.38116 7.2590103 6.571706 -24.48243 17.805042 28.878906 11.51021 -0.21972723 -3.1815486 21.159536 23.265148 -4.88195 -3.6426363 -7.4066415 4.4211645 18.452095 -26.00559 -8.723528 10.11123 -18.201078 -4.0123806 5.5312023 -0.003784746 -27.253407 7.601271 6.7546854 -0.39192787 15.215095 7.741766 18.45836 -17.297237 -19.045471 4.0962796 -7.669293 -10.191252 -3.0348547 -4.228039 35.816036 16.905422 -28.214207 -4.9508653 8.957998 17.424585 9.659117 8.711134 -7.6715117 -9.256124 11.605765 19.19196 -9.455379 -2.44986 -1.0037591 -0.5325104 -24.805002 -1.6810875 2.3193169 -1.885056 -18.162476 10.26511 0.8386565 0.4192875 17.800339 6.7734404 3.7352262 -1.4307495 7.1608534 -6.257372 20.678677 -0.67441803 0.9572717 7.652254 -2.313781 -9.565639 3.574336 21.359667 4.0499206 5.8105893 12.180616 2.7817168 14.839683 13.405393 1.6653585 -1.1056603 -2.1986613 -13.856217 4.307609 9.122283 -2.341998 1.0762436 6.4384904 6.054503 4.717456 -9.158757 -13.9465275 3.8454432 -10.345175 -4.9292865 0.044794455 5.374958 7.9349413 5.7629604 8.436152 12.458061 3.6790109 -3.9247766 -1.530483 7.7301426 2.7570353 -0.9958172 -13.213603 -11.688689 -3.1887698 1.4973146 -13.146894 2.628691 -1.4946454 -10.632396 3.6643739 3.7674365 -12.052502 -8.725661 8.636645 7.831928 -4.1027913 -0.115484856 -3.8579903 7.948814 1.6204842 -9.240856 3.6407416 0.52774704 -8.277916 -5.519283 -5.0035253 -1.6073269 -10.5690365 -4.2117834 -5.854426 4.5784364 8.053443 -2.150961 3.9624765 -10.711576 3.249908 23.351553 18.23921 -4.1770124 -1.8375773 4.2826424 -2.9153156 0.20169151 -24.073229 -8.524455 -6.731548 14.464712 5.877321 -10.616121 -2.776521 -6.5034337 15.343844 5.1621003 14.840774 -1.7730007 27.135298 -1.3124429 -1.290771 -27.072273 2.9834762 -5.486975 6.7359757 15.978774	Hypoglaunine C is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum and Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid, a sesquiterpene alkaloid and a benzoate ester.
10189	-2.0652013 1.1588167 -1.1282631 -1.7299563 -1.0103691 -4.158205 -4.4378204 1.745363 1.1192572 0.38360846 5.8623233 -6.761275 0.113385424 10.536994 5.09644 -1.5230556 4.168035 -0.61350274 -9.1158085 4.01684 -2.4870658 -3.7445061 0.6983217 -3.3579123 0.6997374 -0.56577885 -1.4109924 5.564246 -2.4533408 -2.4219875 0.45086947 -0.70611745 3.4330583 3.6738813 0.8354868 3.2882686 0.04578679 1.9371868 1.5022132 -1.5459571 -0.2870795 1.506101 -1.7148523 -5.867031 2.5747416 -2.0419233 5.749142 -3.3511698 2.433483 5.4457273 4.840778 -1.7704812 2.067134 3.4013805 -0.23246327 1.4577897 -3.8759277 -3.5193892 -2.756256 -0.8689071 -1.7988406 -2.2587783 -2.1244948 1.2907767 -0.6282685 -1.5953771 1.046713 2.5513935 -0.061640322 2.6313965 2.8680542 -1.3699824 -1.1946522 0.34153834 -2.2547443 -2.7779825 -5.679398 7.636478 5.487451 5.7432694 0.23608185 -3.2895782 0.6319024 0.6988315 1.2240595 -0.61816573 -1.1295085 -1.8483276 6.8582363 -3.317594 -1.7685826 -3.435011 0.20627746 -0.32826 2.0297165 0.6962732 1.7609705 1.1783769 -1.8979197 0.2528148 -1.3042437 -5.9052696 -4.722665 -0.68157613 2.8488352 1.556744 0.6117582 -4.4436216 1.7685783 -0.45321494 -3.4792006 -0.45268756 -2.0684724 -0.482215 4.956386 -2.1986818 0.5930532 -1.1817367 2.2168682 4.4231906 3.7701988 0.27230853 -2.7404306 -2.624584 5.001146 -5.4780746 4.4344673 2.9264202 -3.7796721 1.6495458 2.0879989 1.2631277 -5.314744 0.7592824 7.4044685 4.081288 -0.869291 -1.5395768 2.6148183 6.938579 -3.0360007 -2.6360533 -2.5506668 3.3821938 7.4424314 -4.1821504 -0.6128191 0.46160614 -3.758894 -0.32430524 5.118991 -1.7785295 -10.112423 1.8894506 -2.5564628 1.5314378 3.986048 0.8731649 0.3439566 -5.6066413 -2.480971 0.66600484 -1.6720455 -2.299709 7.88477 -2.7398715 6.4807553 4.214926 -2.3252141 -2.4350598 1.0219734 2.4606967 3.7648869 -1.5484272 1.0485796 -0.8118938 3.475139 1.7929459 -2.039352 2.2945995 2.7516847 -0.7528765 -5.755947 -2.2033327 1.9465916 -1.932869 -4.7288494 3.3783584 0.36735883 1.133336 2.800673 -0.92621803 0.3800896 0.5519707 -4.078715 -1.3546641 1.2477248 -2.3309684 -1.24207 -1.3001995 0.6307791 -4.4698606 0.58685136 2.3624551 -1.7797607 0.23752299 -1.0988278 -1.8251021 2.7671552 1.751779 -2.0794413 3.8658903 0.18664305 0.39874864 2.296357 1.1218895 -0.31160796 4.657335 -1.3027192 -2.2268512 1.1206986 -5.937304 -4.1118054 -1.6607523 -3.5232766 -1.5311868 6.0189 -2.6260529 1.6582311 -4.4597936 2.8864264 7.283538 1.9523702 -2.6713402 -2.5041153 -0.57962465 -1.0350808 0.99440074 -0.29040593 -1.6475437 0.6904342 -4.2564273 -3.801209 -0.49406236 0.9620666 -1.2252551 3.4853306 0.04064602 -2.450962 0.1799799 0.1561082 3.8009088 3.7641811 -0.30737826 -2.8401191 -0.3734884 1.5984523 -3.3129601 1.4238703 -5.1989436 0.046037003 -3.4427547 -3.4062457 3.8084497 -5.4614787 0.51882553 -1.5609186 0.19263524 -0.08348934 3.92867 3.095717 -3.2214136 0.111410275 7.0652957 6.2104983 -2.06047 3.5225282 3.8995445 2.2182934 -1.1285174 -6.663067 -4.244057 -4.191009 4.88905 4.407606 -2.9344573 1.9320762 0.34350914 5.34317 1.1735721 0.17624792 0.5533227 5.42297 -2.1740518 1.8246504 -2.6390858 0.6324252 -1.1730661 0.8599826 3.2389326	Eugenin is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of chromones, a member of phenols and an aromatic ether. It derives from a chromone.
12310688	0.66648114 5.1332006 -2.3489485 -3.1206832 1.5094869 -8.671687 -5.459098 2.2313929 -2.0190065 3.6176393 5.620916 -5.812169 0.85404724 9.7029 5.277169 2.2176118 5.1085906 0.41456568 -10.823737 5.4559927 -4.134895 -6.0583215 -2.5742667 -6.7767606 -0.07316181 0.45469585 -0.08280928 9.050979 -1.2925432 -1.1926738 1.0694551 -1.453791 4.087716 4.6746 2.8709846 1.4505864 1.2904763 2.2739542 -2.1664116 -2.4501386 -5.5973973 3.3516881 3.5192618 -2.9821873 0.21467212 -4.052391 8.052269 -2.69459 -0.8108839 8.170633 5.679734 -1.1304929 3.8076584 1.4901618 -0.5922524 1.6142122 -6.754683 -1.3254019 -3.6287258 -0.545999 -1.0959293 -2.2778034 -2.577725 3.5913265 -0.74231994 -2.759429 1.0321244 2.1766152 -1.0159969 0.7266696 1.053859 2.447052 -0.3065972 2.118267 0.11179912 -4.942831 -8.258781 8.955157 6.876919 4.098888 0.9848262 -4.7642345 0.2991535 -0.807448 -0.7978878 -3.3697531 1.5003625 -3.9906378 9.554018 -3.588068 -0.4163298 -7.2600875 -0.99180484 0.86789876 -1.0885822 1.8499149 1.5516309 -0.29598498 -5.8658514 -2.0259352 1.2171915 -6.831341 -8.48418 -2.5343916 9.376392 2.7042906 -2.8156598 -4.8894515 1.8425338 0.61064565 -4.9628367 -2.9586606 -0.448796 -1.7506219 10.34035 -6.993454 2.0933323 -0.7979592 2.9036367 5.7904496 2.6997182 0.71032053 -6.5930443 -2.5490873 9.365355 -8.993429 5.2470913 6.606316 -4.5448136 2.4294224 1.0090525 1.9476932 -8.842306 0.95730263 9.179477 5.295663 -0.0212114 -3.709537 3.4647903 6.8538513 -2.009222 -0.368872 0.44877356 4.645876 9.555238 -5.119209 -2.4318795 3.5279315 -8.424156 2.5219688 8.19328 -2.7111254 -11.281231 1.6975081 -2.4458022 1.946622 7.4988604 1.9122707 0.74932724 -8.288202 -4.6993847 -1.012925 -2.7671318 -3.1495926 3.631133 -1.874054 12.745278 4.798297 -4.6670065 -6.3489227 -0.7349676 1.6009103 6.7112494 -1.7667601 0.92187923 -2.2240212 3.958309 1.6404421 -4.4952545 4.7019186 3.3638756 -1.1110722 -10.327471 -2.4910526 3.4802384 -1.2717292 -2.2724853 -2.326059 -1.3722478 0.7747479 6.1796784 -1.4777787 1.0795374 -0.15529972 -6.255271 0.9387231 4.7515254 -1.2306746 -0.870833 -0.27118796 2.7250745 -7.8239512 3.0291739 4.7995563 2.8464806 0.041425824 -0.97117174 -2.2530558 5.19252 3.4096868 -0.2777499 4.091178 -1.4645264 -2.1579714 2.297362 3.2494981 -0.025693003 1.9244546 -1.0287364 -5.236597 3.6903124 -9.705924 -5.576938 -0.6980397 -5.601517 -2.9011974 3.3161116 -1.394327 0.97035766 -3.5461974 4.44631 6.809844 3.5556962 0.45806086 -4.4819083 0.267362 -2.4488509 1.9350911 -1.0489532 -4.085776 -0.9631488 -5.4167805 -4.9328113 1.4002395 1.5998969 -1.922047 1.953268 -0.09792815 -2.3076146 0.5418726 2.5434813 7.5050416 0.35949934 1.3181816 -2.9003012 1.2949594 3.406189 -7.904143 -1.5085895 -3.3912542 -3.5326834 -3.6118317 -4.5173078 2.624791 -7.895258 -2.2263696 -0.2937925 0.71978307 1.885822 5.2151294 2.5269637 -2.0482826 -0.06418299 7.481227 10.733265 -1.7345634 4.5885854 3.153323 0.83781064 1.3980188 -7.5624566 -8.160744 -3.539918 6.4008684 3.88667 -7.8752713 0.2778759 -2.54521 8.014665 1.2945659 -0.4463107 -1.1468819 9.315464 -0.6615159 1.7067096 -7.0948315 3.5803976 -3.784448 1.6167563 4.4678974	Hydroxysugiresinol is a norlignan that is a derivative of sugiresinol in which the aromatic ring B has an additional hydroxy substituent. It derives from a sugiresinol.
15880	-1.4005798 2.6004891 -1.5250936 -1.8798826 1.0994743 -3.7757723 -3.4926803 1.6948448 -2.3987725 0.3554619 1.9709605 -3.2977207 0.7185321 2.2990637 0.7673435 -0.57791185 1.0084958 0.54302716 -5.0861697 2.2609878 -3.1658566 -1.7074741 0.32108337 -4.4526296 1.0009984 0.038033634 -0.65973634 3.54255 -1.3295423 -2.762651 -1.7561514 -1.6528256 2.9733055 2.3125267 -0.6544265 3.6923814 1.3601556 1.7227815 0.47649753 1.6330318 -2.5758653 0.45950803 2.032828 -2.3597286 -2.725246 -1.6122903 3.5851858 -2.3551908 -1.2606995 1.9506905 2.7244916 1.3593029 2.8554015 2.616464 -0.19114539 0.43705732 -1.705528 -2.7384071 -2.016706 0.115569204 -0.56451875 -0.4194187 -0.09607887 1.880786 -1.363402 1.4130106 0.025011368 0.5358023 -0.40254402 1.4715707 0.91726446 2.3751843 -0.07776152 0.2663712 -0.8709568 -0.99958706 -0.9376221 1.9079998 2.9501934 3.3752337 1.2778132 -2.7796853 0.5179711 -0.2717813 -0.2742339 -0.84773016 -0.17142543 1.0477952 3.0859044 -0.9617492 -0.6173965 -2.492804 0.29266512 1.4040047 0.6337056 1.007847 -0.97708035 -0.068709716 -4.100637 -0.45606795 -0.25397116 -1.5314574 -3.4953942 -2.3708014 1.1936003 0.6443231 -0.38280958 -1.4614826 0.6872275 1.7670639 -1.3406135 -2.712966 -2.8931675 -2.2705238 1.725761 -1.6978213 3.4299567 1.5130904 -0.5021023 2.3372347 0.4610546 -1.5434936 -2.8891397 -1.219877 2.6270006 -2.3269162 1.8765604 3.1687796 0.49287376 0.30760854 3.1137254 -0.096986964 -3.800517 1.9711933 3.013028 1.6841979 -0.9968551 -1.3270624 3.1555173 1.1625823 -0.5356015 0.23016551 0.20621423 1.5617185 4.881891 -5.199653 -1.7822303 1.862559 -3.3366609 1.1440574 4.092818 -2.7576857 -4.707758 0.2562145 -0.29758793 0.34783033 3.3059704 0.57611793 0.85061824 -2.5242717 -1.8409572 -0.54170555 -2.2974937 -1.6766236 1.8744512 -2.4951255 7.0415044 2.0398533 -1.9175401 -0.535058 -0.278219 -0.11144088 4.1207895 -0.53420347 1.7604431 -2.007164 3.495656 -0.7268208 -3.3545735 -0.83169395 4.6217422 -0.5095245 -3.1361694 -0.4827176 3.367323 1.2523462 -4.135056 1.0282547 -1.1053096 0.20184061 5.844542 0.071605965 0.18453895 -1.6308117 -2.5259662 -0.23665705 2.0446002 0.14405411 -0.03509748 -1.6322362 -0.99209595 -4.613663 1.0019258 1.444485 0.24026307 0.27985066 0.372951 -0.6907136 3.130756 1.5583708 -1.2398038 3.6924536 1.9175707 -0.30103192 3.7798195 0.219224 -3.4194217 -0.4348415 0.5322 -1.4149916 1.3831587 -3.5643332 -3.9660742 0.3939144 -3.7016459 0.98508245 2.4897602 -1.4039712 -0.2951415 -1.3388475 1.7133337 4.0514207 0.5042477 -1.0385659 -1.1904147 0.4390548 0.64500797 0.4100714 -0.89283335 0.79432404 0.2985652 -2.2439888 -1.1380361 1.6851465 -0.8319646 -2.7131586 2.2575085 0.36919162 -3.2873352 0.32316867 2.028394 2.5253756 0.27814487 -1.047423 -2.575917 -0.8601338 3.0299423 -1.1890682 -0.08873394 -3.6453242 -0.18772215 -1.6196599 -2.1016803 1.7304498 -3.6961544 -0.89484596 -0.25749537 -0.28047812 0.58435893 1.3944185 0.26607993 -0.51884466 1.1867726 4.4282866 5.0726933 -2.435273 0.52226543 2.8414643 -1.7923193 -0.26834962 -4.520783 -3.3607688 -1.2910846 2.6463244 1.120847 -0.67841965 2.540518 -0.5137394 2.7745786 -0.9909343 2.6884022 0.48836023 2.6151114 -2.2757468 1.214061 -1.4586556 1.2857802 1.0536205 1.4752665 2.3210986	4-chlorophenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group. It has a role as a xenobiotic metabolite. It is a monocarboxylic acid and a member of monochlorobenzenes. It derives from an acetic acid. It is a conjugate acid of a 4-chlorophenylacetate.
178518	-1.9640018 3.8106456 -2.2535985 -2.285798 1.7949345 -5.05964 -5.3455424 1.6096941 -2.8442218 0.105623424 4.551746 -3.4899843 0.8511214 4.605071 3.8386588 -0.2902732 2.361322 1.3365164 -7.634573 3.0315504 -3.419106 -2.351926 1.6059382 -4.359063 1.841615 -1.0008078 -1.2911297 5.185545 -0.6004898 -2.7510486 -1.9625666 -1.0702854 3.4219742 2.1239226 -0.5084843 4.005282 1.8755035 0.48737222 0.53236896 -0.98544353 -2.1745102 0.34868577 1.7203007 -4.9444036 -0.8526807 -2.427975 6.4972057 -4.0040936 -0.03446777 3.200384 4.748051 0.7931575 3.3297591 2.5213876 -2.546594 1.6458776 -4.9499865 -3.874702 -4.3077674 -0.18834276 -1.0851436 0.101228446 -0.26824957 1.3420979 -1.3552672 1.3876256 -0.38457406 1.5826747 -3.0151608 4.4457846 1.331783 2.1526434 -0.038467348 0.043795407 -1.1778029 -2.5316796 -2.7696135 5.6103225 6.073253 6.069969 2.3003457 -2.8517694 0.32851774 -0.667456 -1.8056313 -1.3745692 0.84872353 -2.7404735 6.4445086 -0.9226871 -0.22428462 -5.9893255 -0.66726744 1.2791893 1.302775 1.8172199 -1.4742715 0.840905 -5.8516665 -0.019855887 -0.86844176 -3.5817091 -5.105929 -2.250461 4.1102448 1.1476485 -0.8393795 -2.4658291 1.4470594 -1.3866277 -1.9038383 -4.1882806 -2.4775238 -1.7558177 4.6714845 -3.3660269 2.535559 0.15611452 -0.14325982 3.9394448 1.4470642 -1.1728386 -4.405414 -1.148535 6.4703107 -3.4525065 2.1818187 3.1855915 -0.54692674 0.14692414 2.6085799 0.0917766 -6.2219887 1.1474541 5.3696404 4.1903334 -2.5963132 -4.711609 0.7797938 3.7039976 -1.5070343 -0.45007086 -0.58056843 2.6899989 6.947752 -5.821627 -1.7024428 0.4612166 -5.153901 0.8066035 8.066611 -4.578538 -9.781715 2.4310296 -0.9625638 0.59712696 3.8264718 -0.5389066 -2.0472214 -6.142201 0.01829002 -0.47237492 -2.980697 -1.5395358 4.130648 -2.3095968 9.719785 2.996642 -2.2965555 -3.7914014 -1.3942047 -0.72578806 5.3923397 -1.4789789 2.9091022 -3.1473744 2.981392 -1.6837687 -4.6491055 1.343027 5.58913 -0.73794365 -5.794729 -2.2520318 3.5709925 -0.0022341758 -6.107119 2.7578707 -2.1348927 0.2534042 5.226394 -1.0966139 -0.07885974 -1.5987056 -6.095234 -2.191287 3.6649237 -2.3283002 -1.310973 -0.875115 2.3781502 -8.549226 2.5864725 2.0518153 0.75248295 0.09029773 -0.34083635 -2.0876908 5.014338 0.61985415 -2.0081108 6.8444695 1.3426944 0.886436 3.7614105 0.018426724 -2.0107436 1.8461044 -0.94118094 -2.8715148 2.8316915 -7.27137 -3.7311726 -2.04235 -4.598593 0.09912283 5.397564 -3.366965 2.0218556 -3.4181583 3.4177232 6.721039 2.669933 -0.4153388 -2.598065 -0.06928147 -2.3406339 0.35394317 0.29068464 -0.80722654 -0.73285186 -5.3124323 -3.1887789 1.3144828 -0.24215429 -2.5306358 3.0127587 -0.38763195 -3.2658067 1.9463085 0.77469724 5.0429597 2.8239279 -1.7976122 -2.85286 -1.5137274 2.6063263 -3.389559 0.8234125 -4.4915237 -0.66386116 -2.1700196 -4.6469736 3.0500069 -5.0073047 -1.8539615 -1.2732687 1.4534526 0.7629287 4.0206847 2.6816392 -1.8610313 0.70270133 7.810574 7.508151 -3.5749264 3.2484596 4.630261 -0.04443443 -0.66949856 -6.797686 -6.2941756 -4.0426435 5.5429273 2.7742693 -2.194127 3.6938858 -1.0819099 3.988414 -0.20552847 0.7061622 2.2463424 3.7081542 -2.270109 2.415069 -2.3113122 2.5319252 0.6270867 1.0497139 2.7014523	2'-chlorobiphenyl-2,3-diol is a hydroxybiphenyl that is catechol in which the hydrogen at position 3 has been replaced by a 2-chlorophenyl group. It is a member of hydroxybiphenyls, a member of catechols and a member of monochlorobenzenes. It derives from a biphenyl-2,3-diol.
21125992	1.4700398 6.3431444 2.5905921 -2.312187 -1.0785933 -6.2163057 -1.6782975 3.1041305 0.66912246 2.1013546 4.493995 -3.652083 -2.106785 1.6335739 -0.08924389 -1.5374407 -0.5937937 -0.6771096 -6.839016 2.7587342 -5.3511343 -4.589871 -3.6388862 -2.9141507 -3.6117 1.8477453 0.39389244 1.975597 -2.1233602 -4.356523 -0.41513255 -2.5171773 -1.3934195 2.687289 4.754169 2.999877 -0.58430934 4.370323 -2.3142178 0.5334511 -3.5732443 -0.6889158 -1.3627226 -2.7483335 -3.0501652 2.2178082 1.7713394 1.4956211 -1.9871337 2.3407698 5.6127167 -0.293918 3.2367365 2.038861 3.9129055 -1.2181276 1.6197494 0.7110606 -3.4516823 -2.7321708 1.2742667 -3.974974 3.2489772 3.8289528 0.10762411 0.31911063 2.9875793 -0.4228161 0.5104111 -0.10380551 0.44891277 3.3035467 -3.3392537 0.5393537 -1.9503623 0.32349652 -3.8432624 1.9930933 0.88589156 0.9617124 -1.9324462 -3.4104936 -0.44563526 -0.09686965 0.7969835 -1.971177 4.8983464 3.7217085 5.226036 -0.004777327 -0.79942095 -1.7263033 0.65856886 -0.7606482 -0.47468203 3.4999528 3.196949 0.49399257 0.44721204 0.5086342 3.8802547 1.6008804 -3.2508109 -2.7822545 -1.7614734 -2.887139 -1.5427035 1.646614 1.8514988 2.1611133 -3.0946867 -2.848545 -2.1924117 -0.5352613 4.751174 0.01836586 -2.783188 -0.6082481 2.896339 2.0669522 4.3503447 1.2950853 -7.580411 0.40141213 1.4829719 -3.2156496 4.4764295 5.755704 -0.9764141 2.8167017 2.2583773 1.7047515 -3.4088035 2.8087258 5.405904 -0.22870721 1.9748096 -0.272763 7.296054 0.8329176 -1.3080747 -0.7533858 -0.23043032 2.9421086 6.295978 -5.3995976 0.42880777 5.5501466 -2.4210527 1.461255 2.3482466 1.3256626 -6.1648626 -0.6407624 0.8044239 1.8100234 3.9573312 5.0674753 5.391466 -1.2273785 -3.2233098 1.0001271 -3.025521 -2.4200947 2.0413814 -1.465949 5.654771 -0.24212287 -3.4913418 2.9099283 2.4304478 5.1232224 2.2519493 -2.6882384 -2.3338854 -0.36198193 6.755577 4.772694 1.2808914 -3.7730308 -2.2491677 -0.1033487 -3.779237 0.6766805 1.3070531 -0.61978924 2.075269 -0.09381041 2.8312726 1.6647171 1.7207009 5.132864 0.24624206 -0.48637676 -0.8847905 1.2383848 2.056233 0.8449618 -2.4409354 -1.0034318 -2.8013394 0.006552048 3.6570425 3.4269776 3.0885808 0.5525882 -1.2162439 0.6234909 2.2060127 2.7131088 1.6172019 -1.2343594 -0.89984465 0.27146795 -2.1906712 1.3483391 -0.8446886 1.6674061 5.6314263 -1.0637044 -1.79745 -0.78860354 -0.35055828 3.126939 -3.8424113 -2.6809742 -1.379052 1.1796383 -2.1852221 1.160804 0.14854072 2.64524 -1.0115901 0.14751473 1.7785732 -2.844509 3.738925 -0.9596001 -2.6559093 -1.7267935 1.1753697 -0.6075263 0.8172147 -2.9154563 6.392606 1.1320863 -2.1146078 -0.049688525 0.8479123 1.5061091 2.833262 0.8901546 0.8639206 1.2971175 0.74377406 -1.0642948 0.7922421 -3.8570552 -1.4038788 0.79513824 1.5782002 -1.3853527 1.3709631 -0.87820727 2.0380397 -0.35017145 0.73565507 -0.43833467 3.0312946 -2.9856305 1.431118 1.7149974 -0.16476381 -2.651822 6.0298843 5.633959 -0.11879039 -5.659577 1.0897642 1.7093982 1.6057011 -1.132604 -1.8419659 -0.18342003 5.099528 -2.2729247 -0.31569198 -0.5462654 3.1314654 0.63321537 3.7054715 -0.4151125 4.3445864 -4.1806917 0.7967748 -3.457385 -3.6272204 1.508317 2.6378083 3.1404192	D-erythritol 4-phosphate(2-) is dianion of D-erythritol 4-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a D-erythritol 4-phosphate.
449468	-0.3557771 0.78693265 1.4095601 -2.7978177 0.53130305 -3.3868475 -0.31246382 2.3122706 -1.4065411 1.5627396 3.3254585 -3.6595225 -0.2568941 -1.6854396 -1.2501245 -1.461807 -2.854744 0.94657564 -2.288555 0.3363623 -3.9652698 -2.3831754 -2.9850428 -3.7787738 -0.08966242 2.476618 0.7509764 0.9870875 -1.1880594 -1.7767231 -0.041175887 -3.2702007 -0.09362261 2.274651 2.1140382 1.8257489 -0.9163197 2.7595975 1.1346277 2.438696 -1.5635601 -4.415278 -1.1642108 -0.4035504 -3.0402663 1.4093335 0.5266539 1.6370639 -1.7607447 3.3263745 3.630843 0.0053272843 2.043978 1.6133192 1.7088032 -1.5815455 1.209883 -0.1528663 -0.6654538 -0.21344623 0.19996092 -2.2246807 1.7093226 2.8534596 -1.2164496 1.6773107 0.5501975 -0.7121612 1.2425748 0.042312883 0.22356689 1.380493 -1.3570112 0.056209013 -1.6468893 0.10628821 -1.9027727 0.93810314 -0.21319366 2.9475873 -2.576767 -1.7228239 0.32719433 2.2568362 1.0520915 -2.3963377 2.1154845 2.569375 1.5468519 2.0601301 0.44402575 1.4654176 0.1066316 0.17645714 -2.3036764 0.41632393 -0.17900425 0.013729349 -0.8755088 -0.17004666 0.94649583 1.8460287 -2.0378416 -1.8538251 -0.82526135 -0.2047943 0.0059737265 -0.49849647 0.35995093 1.4015563 -1.5631876 -1.5327256 -1.7866311 1.0185689 1.9861469 -0.7216676 0.50017005 0.43945277 2.6050637 1.7546947 3.0300674 0.7184794 -3.5922637 -1.1673905 -0.008618496 -3.2223735 3.3235364 3.777564 -0.31626913 -0.2138739 3.1801438 0.30549616 -1.6685374 0.98699594 1.3779359 0.08756715 0.92046887 -0.07311638 5.6391854 -0.9103867 -1.3755825 0.038075157 2.226678 3.6325939 3.811021 -3.2129476 0.20670246 3.1255226 -2.0384603 1.3881844 0.65089494 1.4032674 -3.723167 -0.4257908 0.92633635 0.9973077 3.7546136 2.2548847 2.888825 0.67752916 -2.9927292 1.0976696 -0.82466674 -2.522927 1.2429898 -2.890284 2.9812047 1.490304 -3.2044926 2.8004618 0.9155983 2.7914398 0.13973801 -1.4581355 0.42127952 -1.2571924 5.1047444 1.7346475 -2.8752987 -5.383316 2.532066 0.33468753 -2.0165038 0.35131848 1.9848337 0.631922 -1.478005 -0.08906561 2.508235 2.679694 2.7914224 5.3460913 -0.99374056 -1.332168 -3.3304482 1.2671235 -0.7140596 1.8035892 2.2033668 0.7730411 -3.7698638 0.5409025 0.79359907 1.6234683 -0.37176812 -1.211003 1.2530344 0.37825897 1.0554475 2.1694438 -0.79511786 0.022025093 -0.14012063 -1.6890771 0.22924708 -0.33321893 -2.6893647 -0.5065592 3.0701654 -0.8301378 -0.20409603 2.7385554 -1.1565495 1.555262 -4.4146333 -0.4992453 -2.380676 0.29311836 -2.86834 3.2197554 -1.1172719 2.038137 -2.2876458 -0.6933065 2.0508494 -0.6183501 2.7660704 0.17558181 -0.24761969 1.5693734 1.1780252 0.6457436 -0.23093753 -0.7431823 0.8916685 -1.933199 -2.0710847 0.53810763 -3.539902 2.3187714 2.6483405 0.69114697 0.020470798 2.1524231 -0.02716127 -0.55012035 1.6526746 -4.9721203 1.3515707 0.16287765 0.74432427 -1.3312576 0.8202715 -1.131846 1.6452354 0.6969753 2.3166718 -0.3489868 4.100465 -0.29856682 -1.7347554 0.6218897 0.86906815 1.1318651 3.3072267 -0.029599076 -0.113890484 -0.61738837 -1.2189562 -1.4535911 -1.2257777 -0.7835671 -1.9022379 -0.74261695 3.8053937 -0.4836527 -0.7656234 0.63597846 2.4546113 0.768499 4.177495 0.034435004 1.669431 -2.088454 -0.24655196 -3.3894062 -0.057256 -0.7744481 2.7993217 1.3107513	L-ornithinium(2+) is the L-enantiomer of ornithinium(2+). It has a role as a human metabolite. It is a conjugate acid of a L-ornithinium(1+).
151004	1.8917676 4.615752 -3.7092957 -3.8962677 -0.42733383 -5.8002777 -4.0903144 1.8109992 -5.474724 3.8070626 2.7993178 -7.5646977 -0.20005837 -2.8217056 -2.2898982 -1.4881392 2.7055411 -0.27203995 -6.3352556 3.689555 -4.834216 -1.328511 -3.38432 -5.737334 -2.9066365 2.252307 1.1750202 4.7351084 -3.9923372 -3.819629 0.3331436 0.8755624 1.2420739 5.7423344 3.946203 0.13761324 -4.0230994 1.754216 1.6189605 4.976912 -4.0052924 0.5931185 -0.9282464 0.98547024 -5.793877 -1.2922776 -1.1246046 -0.024075866 -3.4277382 3.6830795 2.5187566 0.8878756 0.013574585 2.2274 3.3648195 0.9371902 0.4100049 1.2440367 -2.838881 -1.9153149 1.7754574 -3.3314955 3.698664 4.4269123 -2.9122677 3.3033571 2.700563 3.9940808 -0.19704144 0.14725178 2.2269645 4.960081 -6.6363783 -1.2437767 -1.4875314 -3.3058693 -3.059841 1.8968397 2.731931 6.290918 -6.2664065 -5.1564474 -4.7096877 7.4483867 4.077251 -4.34235 0.6348724 2.036169 7.823107 -1.4351928 0.13385186 1.1700934 -3.239748 4.316215 -2.7628686 1.5588446 -1.9811811 -3.843285 -1.7641139 2.236337 3.2369769 -0.696194 -5.748859 -2.758978 3.395659 -1.6698902 -1.518256 -1.1121681 -2.1843863 5.8900595 -4.294872 0.035203144 -2.6313038 2.415769 4.1092954 -5.3404264 2.212705 2.0531888 2.5851326 5.128092 1.0217246 -0.24615292 -4.7200027 -1.5536804 3.171198 -5.5656004 9.04405 7.3535547 0.75356406 3.6166372 7.553225 -0.026513204 -5.201303 6.757537 5.053977 -2.5017447 0.72671974 0.7443829 8.723251 1.3732775 -1.288537 -3.2779634 3.2370868 5.5183334 6.183033 -5.5668902 -3.7659671 7.713461 -5.9752264 0.95486355 0.7913208 1.020234 -1.3394053 -0.027750865 -0.118368834 -0.82938164 6.4321704 3.5611422 5.9803214 -2.529714 -7.6063666 -0.4095565 -4.717069 -3.8344314 0.88181746 -5.3023243 9.529489 3.5854163 -2.3314292 -1.473195 -4.0101275 2.6024277 2.3560321 0.14857861 0.48693222 -2.8523262 5.423546 7.031039 -6.921816 -7.020916 3.6078002 -0.94732654 -4.8378234 0.6549317 5.703864 1.4722975 -0.8853656 -1.6958102 3.561441 4.479841 9.158042 6.212919 3.1702595 -3.0133603 -5.883505 2.6157134 3.047003 1.5942187 2.3133585 -0.7867143 -2.8265495 -4.449174 1.8975621 4.690808 0.30382848 -0.7411712 3.2713268 3.7277465 1.8390924 5.0838294 0.48065445 1.4231162 1.4598551 -2.54015 5.04847 2.6792784 -3.6632807 -3.6082048 2.120223 1.0195677 2.2808974 -1.2150884 -3.3052268 0.8760134 -7.0887046 0.021759272 -2.947901 -2.3137858 -6.400297 4.22159 -3.282769 -0.84475785 -4.458655 -0.83590394 1.3119022 4.962346 3.701095 0.5300996 0.6668887 -0.931268 2.316276 -2.2078269 -2.4873343 0.8928089 -1.6934148 -3.385337 2.4490037 0.38543716 -1.1017803 3.431971 6.7866683 0.7620664 -1.2487304 4.8104167 -1.2842157 4.6486397 5.4958014 -7.1207805 0.863155 -1.8454907 -1.1778703 -3.4943912 -2.4014316 -1.0851517 -0.71593344 -0.9363003 0.94369006 2.9139745 5.724224 -0.6890073 -5.152191 0.7413685 2.0776963 3.094086 3.2466369 -1.3569992 -2.069398 -1.1493232 -1.8126874 -1.6947443 -4.9165874 -4.0304427 -0.83344936 -1.2296547 4.210693 -3.7917552 -0.15071714 -1.1548865 2.392175 -1.29243 5.404947 -3.8058286 4.445723 -0.8787079 -0.49903175 -5.8870144 2.4090958 -0.809047 3.4554172 3.9889722	Pro-Arg is a dipeptide formed from L-proline and L-arginine residues. It has a role as a metabolite. It derives from a L-proline and a L-asparagine.
11759555	2.0340953 7.6362004 1.4288328 -5.110257 -2.8918264 -5.9671774 -5.4490232 2.8089712 -8.245497 6.4508247 9.63864 -7.8843513 3.1461968 1.8876524 1.1634908 -3.0741174 3.0382035 4.2890444 -12.225142 2.4809763 -3.5421062 -3.674024 0.12443491 -10.07753 -4.903693 6.278254 2.4986126 10.374151 -5.496049 -7.6006727 -0.20620906 -5.748755 -3.133563 5.7611628 10.933349 7.654935 -1.5534575 9.551845 -2.1111302 6.3652587 -0.16066155 -7.4004607 -1.5917803 -1.9893192 -9.033627 2.7576525 -0.3831979 3.024161 -2.6194558 5.71145 7.653715 5.0118012 6.8645935 6.50266 3.299458 -4.764043 0.344349 1.4256581 0.17753324 -4.839523 0.08451572 -10.424904 1.098802 12.060605 2.1442845 0.3431331 2.9332125 -0.4971391 3.2268562 -6.654745 3.989237 0.5008538 -5.211634 2.2301786 -1.7425612 2.7729619 -3.341944 7.54433 3.9518542 1.8390672 -4.7155476 -0.93870956 2.7805045 9.3119135 2.6985495 -2.7717912 0.5868172 1.2421272 11.1186495 -6.641144 2.0941606 1.8206027 7.0187397 -1.6205795 -0.19720244 2.0050457 -0.4211845 0.9649482 0.9226005 3.3926873 4.5903645 1.2402556 -6.404789 -3.1883762 -5.864807 3.4264321 -2.081113 3.0395446 3.5469844 6.441353 -4.59672 0.09020954 -11.004105 -4.8115673 -0.37092 0.8038998 -6.43888 6.923854 5.9885855 9.492489 10.893096 2.3276901 -0.053948715 1.0568197 6.652781 -14.606967 8.246194 13.297013 -5.038729 8.515588 10.140776 -4.9143753 -4.98884 2.459788 8.360527 -4.8113036 1.8787591 0.76216274 13.571459 2.4345446 -4.0752916 0.098037064 2.1706712 5.6188045 9.406614 -15.19001 -3.5252185 8.295774 -7.445547 0.069033705 -0.9345401 -2.1100607 -11.661444 3.319022 -1.1049052 1.8938845 2.2540495 9.218148 14.044903 -2.968023 -10.959311 5.063347 -1.6011182 -6.099876 7.486381 1.134189 4.744584 7.7708077 -2.9280107 6.682591 0.84046006 8.900936 0.09416839 1.691442 -2.0941572 2.5357385 13.010567 5.599149 -7.4232287 -7.8108177 0.16442323 1.0412529 -6.492494 1.6893592 7.8919168 2.6776736 -3.2769287 -1.3300501 5.2331343 7.3829184 2.6362922 11.135689 0.31607968 -3.1544652 3.2239344 5.4296474 5.3686333 4.6969576 4.542242 1.2824944 -1.086926 2.5343678 3.2296245 0.35222614 4.0605316 -4.817295 -0.08762793 -3.7296302 3.104984 -1.6996675 -0.7884002 1.9154829 6.1632624 -7.5672603 3.5817206 -1.949796 -1.7577434 -5.176424 7.6261506 -4.688573 -3.5251367 8.044568 -4.6148233 5.0886164 -15.624364 3.8016083 -7.375272 0.54282343 -5.774085 6.373197 4.14107 1.5366898 -1.942714 -4.2180347 3.7837095 -1.6859505 9.382106 -2.1238885 -7.8268657 -5.617222 -2.5049667 -1.8911823 1.9921379 -2.7863946 3.120967 3.8036995 -2.4911761 -1.1516775 -4.654783 9.97476 9.066215 1.47681 -1.0656273 4.288029 2.8943102 -5.199096 9.115795 -3.5361307 -8.103635 -3.9128976 4.7557526 -5.473432 -3.382876 -3.913727 1.9679193 2.987002 6.4817834 -4.3880844 8.574148 -3.941799 -3.5022151 -2.0303714 -1.6222146 1.8812858 1.3531846 12.353393 -2.4892163 -0.7503269 6.340437 -4.233532 -6.9686003 5.6009097 -2.02635 1.164303 8.925238 5.723788 -0.17576002 -2.8857782 8.546165 7.0023327 6.0642457 0.66386366 6.8895226 -3.8075335 2.5335336 -3.8031301 1.6110976 1.6382617 2.4259315 3.1903837	(5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid in which the two stereocentres at positions 11 and 12 both have R-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid.
11782733	2.0759237 7.571101 1.1439693 -5.423819 -2.2951255 -6.2738614 -5.3963366 2.772439 -8.451027 6.0489416 9.850892 -8.625868 2.7921462 1.642329 0.8572701 -3.2178266 2.8171487 3.8047445 -11.78754 2.5961528 -3.5235057 -3.613215 0.08614965 -10.061559 -4.5300393 6.057419 2.3301516 9.777605 -5.413163 -7.6253033 -0.14699085 -5.6996136 -3.1322417 5.825864 10.88286 7.692193 -1.5828601 9.69969 -2.0308542 6.529839 -0.33421004 -7.766878 -1.6846617 -2.0302997 -9.160669 2.7318032 -0.5552101 3.0481787 -2.6559489 6.041128 7.7560506 4.9851623 6.6474113 6.628685 3.442737 -4.6101203 0.7500795 1.2489166 0.09079214 -4.4903116 0.02242595 -10.727003 1.6478566 12.288491 2.0924087 0.7344467 2.7516277 -0.51964515 2.8951051 -6.658638 3.928691 0.18970886 -5.016656 2.3642626 -2.0081947 2.643419 -3.0789628 7.4496603 3.7489555 2.1260695 -4.9014416 -1.1750202 2.6412103 9.50113 2.932155 -2.9558723 0.65728825 1.4669559 11.019184 -6.469573 1.8410765 1.8421925 6.6423135 -1.610005 -0.04944285 1.7241348 -0.6726908 0.74288774 0.8283435 3.6329694 4.5151606 1.632339 -6.266783 -3.1950924 -6.11882 3.7185767 -2.2301974 3.2055283 3.2205436 6.8369217 -4.662957 0.18807735 -10.650866 -4.561993 -0.19268468 0.557744 -6.2757616 7.1523867 6.175517 9.34757 11.24349 2.4650245 -0.43643385 0.75453866 6.4953866 -14.280095 8.404436 13.185132 -5.045759 8.189921 9.989621 -4.9459066 -5.044558 2.7553184 8.317026 -4.5605655 1.9371035 0.7423317 13.616007 2.2272034 -4.069443 -0.06141875 2.3825042 5.5304174 9.42656 -14.93289 -3.6273327 8.440495 -6.895488 0.4365704 -0.61621004 -1.9163138 -11.28384 3.2206972 -1.4457455 1.7587589 2.508085 9.047828 13.874557 -2.7673464 -10.717196 4.6979103 -1.83806 -5.9357786 7.604544 1.0300367 5.0209117 7.7647476 -3.0743744 6.527848 0.7352272 8.754527 0.0760283 1.8943098 -1.8185042 2.3299904 12.979441 5.6394944 -7.8215103 -8.124075 0.21240073 0.9551788 -6.291708 1.8401142 8.075857 2.6016927 -3.1584237 -1.1978164 5.3504353 7.5272245 2.8019545 10.872217 0.119043425 -2.7619145 2.788311 5.2632194 5.277544 4.857927 4.585798 1.2360846 -1.2835381 2.4739027 3.0976918 0.7689276 4.0249906 -5.028312 0.008728955 -3.4807248 2.9161096 -1.332044 -1.0611588 1.792129 6.0010595 -7.58121 3.375742 -1.8269043 -1.6939065 -5.392269 7.3080683 -4.813881 -3.8121512 7.9848027 -4.8847837 4.8084726 -15.800643 3.8647747 -7.4611154 0.42357975 -5.951745 6.284467 4.0669146 1.5319643 -2.3362598 -4.477119 3.7902439 -1.3258532 9.575922 -1.7557306 -7.938326 -5.137577 -2.2796123 -1.7280954 1.8922024 -2.385783 3.040201 3.571567 -2.284071 -0.9905007 -4.637963 9.765954 9.137988 1.5965537 -1.2399683 4.0771117 2.958627 -5.124993 8.98273 -3.3483589 -8.153526 -3.9575937 4.80278 -5.3314557 -3.2150521 -3.7599182 2.2471206 2.9017763 6.2749724 -4.486555 8.674092 -3.7665043 -3.347481 -2.0897593 -1.3397508 1.9460337 1.2880133 12.083853 -2.3462849 -0.5176834 6.3673043 -3.957827 -6.908865 5.3510537 -1.7847595 1.338533 8.853204 5.7732153 0.04523351 -3.1041853 8.166523 6.5187263 6.0080137 0.7701665 7.1072288 -3.6597688 2.4448195 -4.607872 1.622618 1.1261907 2.3989048 3.36429	(5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid in which the two stereocentres at positions 14 and 15 both have R-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid.
57331037	-3.0819113 5.9373264 -0.9327326 -3.0459476 0.35353637 -17.64342 -3.8975074 3.7277262 4.932494 1.8681334 5.9793587 -10.431476 -4.235122 13.231167 8.512261 -1.2257739 7.4094753 -3.1728113 -20.48141 9.276292 -6.912808 -11.804865 -3.4092243 -8.848971 -0.5106498 0.19804694 -0.17884997 9.321261 -2.773828 -3.790193 -0.7919364 0.046519846 6.682803 7.100865 7.324377 4.841883 -0.98042905 5.487515 3.0592058 -0.6850855 -5.769659 3.4670043 -1.717333 -6.9406047 1.2518767 -1.5111018 7.711845 -1.6819896 0.7746303 14.881719 8.750797 0.039489985 5.5482607 4.8214726 3.8352065 3.10306 -7.975408 -1.6104978 -4.217462 -1.522805 -1.3075497 -5.1771374 -1.801697 2.2932014 -4.241137 0.82131857 2.356178 4.223395 -2.3354168 2.2640686 4.252931 0.40332192 -4.447865 2.7090402 -2.979287 -8.290804 -13.270463 14.924376 7.884443 8.949946 -1.9688717 -9.226687 -1.5582411 1.2916139 2.9896336 -2.2575016 1.950653 -0.7835888 11.413727 -5.7394476 -1.6226069 -8.689798 -2.2448113 1.8896186 1.6396116 -1.877864 4.595792 1.1035335 -5.927794 -1.1465605 2.1454575 -8.305598 -12.815307 -2.102072 10.110429 3.548097 -1.4424725 -4.0914083 2.6057117 -0.6677627 -7.8583016 0.4115493 -0.81352866 -1.4111736 12.710025 -8.746427 0.06448226 0.95240206 7.344408 11.211204 7.5095305 1.3576803 -9.889639 -5.876478 10.391434 -13.018227 10.887598 9.037855 -10.740864 4.3691716 2.7134569 3.2893105 -11.655724 5.9623756 19.203789 7.8867173 -0.0950266 -5.9553328 9.540584 12.828176 -5.6839657 -2.9469697 -0.07348724 7.737219 19.472832 -9.477425 -4.3613663 6.188198 -10.276224 1.2172073 13.312765 -3.078215 -17.037422 3.2667143 -4.361407 5.3234158 13.152072 3.7648187 6.5513873 -10.503991 -9.625414 1.1372709 -4.445301 -4.0045767 11.501637 -4.7759647 23.529896 7.443355 -6.010581 -5.5822415 3.0323308 6.1613197 10.191357 -3.5235646 0.5612105 -0.33538634 9.376794 4.3708115 -6.1117864 3.5950165 0.7674615 -1.9474301 -14.541157 -3.3846936 4.424695 -3.1271555 -4.99839 -0.08672754 -0.15719303 0.3515552 10.115632 0.4039181 2.3873158 3.3897476 -7.724308 1.2852238 5.6907973 -0.6566057 -1.9444345 -2.4867113 0.80895346 -9.649339 4.3536963 8.543115 0.6393024 -0.39975882 -1.7168742 -1.1727968 5.4300637 5.231561 -1.7545689 5.6186943 -2.8080812 -0.70774424 3.8887217 4.6368833 -2.896593 3.82508 0.30143148 -6.9918585 0.15773393 -9.677935 -7.095203 0.84628916 -6.8971877 -5.236683 4.82463 -1.6011053 4.0228066 -4.2338624 4.1035447 10.654521 3.6005485 -1.1807625 -6.3312078 -0.21590833 1.7469714 0.7230227 -5.0617695 -5.087805 -1.0980808 -7.7192483 -6.6471934 0.551971 4.615625 -2.1097567 4.8370237 -3.047463 -4.495649 0.5406371 3.0499516 7.2389975 0.36298466 3.0032594 -1.4038175 3.3805635 4.1451 -12.063512 -0.09357712 -5.066653 -3.82266 -7.2851863 -4.252087 5.5274467 -8.12455 -1.6783527 2.474999 1.9401648 4.2669654 4.876867 4.862651 -1.9301152 0.13600771 12.423083 15.668446 3.9232547 3.7866395 2.4839244 3.8247724 0.8813442 -8.751335 -9.002471 -3.5389113 5.982245 8.389292 -8.755196 1.1252861 -1.990372 12.441013 3.852633 2.7938578 -2.4017446 14.135525 -2.7098331 3.1471455 -10.558743 2.3344991 -4.8025455 6.123178 4.936718	Kaempferol 7-O-glucuronide is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 7-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone.
72551555	12.463163 29.057793 8.244331 -15.18255 5.3674164 -29.99859 -11.753326 17.02195 -8.597631 22.358496 33.069294 -22.103968 3.0595775 8.709595 7.921365 -14.403146 9.608824 8.120468 -44.328392 14.291223 -22.501947 -19.101645 -16.076313 -28.219122 -23.323133 15.444733 6.516642 31.012047 -14.238989 -21.32114 -0.06650681 -10.226812 -4.160964 19.85649 36.012337 17.861523 2.4235983 31.763205 -1.7991172 12.697403 -11.013226 -14.635729 -7.059392 -9.243927 -27.98775 4.5807977 7.1767645 2.3673224 -7.8110924 14.001843 33.43383 7.4438834 23.267998 17.198238 22.198153 -14.38773 1.4887267 -0.13071223 -8.292427 -17.417616 6.1461577 -25.525494 7.977931 29.090046 3.3336704 0.46403316 10.030577 0.80184144 10.516247 -11.714232 5.5146437 3.2090542 -23.324205 10.729195 -3.4641259 7.8616424 -20.691374 18.405869 11.760526 8.872199 -14.669638 -9.06717 2.8292725 21.585966 6.1825366 -4.0582585 11.970844 7.8735385 30.393177 -19.432775 -0.70760244 4.050886 17.11234 -2.0927792 -10.65246 -0.85019433 12.723316 -0.35452884 8.31321 10.755808 16.045431 11.346365 -17.449427 -2.9439745 -13.810498 4.8706536 -0.07328412 0.96226275 14.307379 31.652803 -24.882797 -1.9568621 -26.469593 -8.620975 14.656052 2.9631574 -13.59597 10.476347 23.177156 24.622198 38.300648 -1.5659397 -21.225595 0.7155361 23.941078 -47.593227 39.788654 34.282417 -8.934738 33.738213 26.653915 -11.794038 -22.227867 21.170496 34.196762 -5.319653 13.474769 -0.13487972 40.301746 18.44789 -5.679691 -6.522748 8.395293 22.159111 38.27608 -41.596504 -8.842653 39.438644 -31.826868 0.9103328 14.100281 -1.4740001 -34.606853 4.6594133 -9.9028225 7.7351823 17.506216 31.882664 40.39096 -13.572424 -25.724564 10.440989 -21.959293 -17.813234 22.780272 -8.906576 28.574312 25.091831 -21.577745 7.197677 6.785009 21.963896 9.664433 -2.819711 1.275209 -3.6783104 38.742672 13.057808 -9.899955 -14.708211 1.7210478 3.8528597 -12.438873 -3.8651023 21.39524 3.6449149 -8.111571 -4.9767475 11.259197 10.31666 16.117283 27.478466 1.801996 -4.567124 -3.9656637 12.3459835 9.70712 2.5475638 5.4757614 2.311441 -9.699383 -8.473518 14.0295 16.131977 9.074607 -4.857472 3.6508355 -10.035137 16.765945 9.157451 -2.8939445 5.994576 10.755575 -9.41286 2.5661278 5.5302525 -2.9648888 -1.9978769 20.930918 -7.3854604 -8.097029 5.0392513 -15.996729 11.183593 -39.64725 -3.586902 -15.464411 -3.3687954 -6.362864 7.007516 4.859742 15.482154 -7.120171 -14.202783 6.4053407 1.6917057 32.594997 -8.1350765 -12.6306305 -11.778411 4.1077185 -3.0437949 2.2095926 -11.149895 13.637086 7.1918006 -0.018583268 -6.1103554 -9.151869 16.60387 25.544197 10.090699 4.474129 3.2710388 2.8141477 0.30990982 17.760263 -23.194736 -17.732838 -11.379439 5.357001 -14.2747755 -7.112152 -9.717683 11.089622 -1.575493 14.150553 -3.0892065 22.132195 -9.457913 -7.539036 2.7621539 12.108245 2.142908 19.10613 23.018757 -2.2309113 -11.730532 12.857969 -3.8715658 -6.968671 0.67268604 -14.188418 3.4989104 23.98836 3.1959624 1.6143129 -13.514462 16.30776 5.27326 21.89018 3.4492338 21.078192 -7.910509 10.179147 -19.409658 1.0090457 10.270592 6.7261577 10.215848	(3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA.
107994	1.0738653 9.030216 -2.5459487 -6.9494257 -1.9689195 -13.605655 -7.500912 3.749968 -5.6324553 2.8525405 5.1939864 -8.435069 0.48226827 4.0734177 1.5314703 -2.89593 2.973773 1.8579237 -6.5607557 6.815556 -8.415523 -1.2530038 -4.4365206 -9.958505 -1.8667238 0.25435057 1.367359 9.506751 -4.4682674 -5.483161 -0.9840227 -1.945311 2.414353 5.732068 1.9475391 5.151923 3.4252346 2.8333192 -0.8223302 4.831493 -5.5166807 1.6613089 4.058808 -2.064473 -7.1935344 -3.3959956 6.037627 -2.988076 -1.996963 3.7441576 7.4477954 1.0108571 0.8591346 3.4596086 -0.48044187 -0.17481826 -0.08772756 -2.6388571 -4.774955 -0.889374 -1.0304219 -2.8252933 1.7138646 6.38169 -3.8518496 4.2621765 -0.35720557 1.9365892 -0.4745738 2.794469 0.5286485 7.648772 -5.5522103 -0.017574608 -1.9590269 -3.6310341 -6.8377285 5.1756377 4.6377983 9.89306 -2.6455004 -4.3490615 -0.74970627 5.755146 0.25614753 -7.170205 0.7236228 -1.3038292 10.224202 -2.1124477 -0.2456924 -5.4079537 -2.4699724 4.18855 -1.0938095 3.1063917 -3.070579 -0.824887 -8.750956 -0.18191317 -1.2810537 -3.3769186 -7.5098376 -4.102587 3.1885834 0.31823054 -4.064934 -5.184708 -1.1592991 5.153535 -3.208522 -6.9533052 -5.097058 -0.38930982 6.557216 -7.332549 4.7256823 5.991854 3.0423949 8.056645 1.7538321 1.1375887 -5.3700995 -0.5412094 9.077415 -9.44548 9.94638 10.2541895 -0.66841006 1.0876528 9.61663 2.1690404 -10.117791 4.7368555 9.4496975 1.9223483 -2.55747 -2.5506363 7.1683893 3.2308955 -3.6884542 -1.0636415 2.7951145 6.1940064 11.512723 -10.475798 -3.5295904 3.9430928 -6.922596 3.852396 8.066754 -7.0571713 -10.494151 1.9893633 -1.5933844 -0.23578498 5.9167643 1.263264 4.5019813 -6.827576 -7.8583345 -0.5205263 -6.0729613 -6.113246 1.239828 -6.913765 15.779534 5.2834496 -4.6996346 -3.2932386 -3.4765458 0.8161953 6.4851313 1.3622388 1.6935235 -5.278163 8.067345 6.904382 -13.091361 -6.540176 11.126306 -1.0948877 -8.610029 1.2884468 7.3713455 2.494983 -6.595156 2.4858692 -0.48457167 4.7668905 11.125931 1.5020255 1.6557679 -5.843273 -6.6303906 -1.2497363 5.0827384 1.9074457 0.99597216 -0.7959694 0.15595451 -8.714216 3.0675561 5.544333 0.85835594 0.6144927 5.2095757 0.4288166 6.8431067 6.3008127 1.0503175 4.470108 0.9198461 0.7063891 5.7723274 3.0955229 -6.145735 -0.549459 1.0549436 -2.8928814 4.0567055 -6.273679 -7.376801 -1.6822277 -10.787262 -0.63816214 2.1448262 1.0693775 -4.0708065 1.0075865 2.9414654 7.5742397 -2.3980768 -1.5821009 1.4373538 2.4246051 0.04537727 1.3535327 -1.2257506 0.19607809 0.23843336 -5.5303483 -5.4007425 0.4466402 -1.6411264 -5.71079 2.1129272 -0.6239703 -7.6745696 1.8014693 6.9868784 8.434187 3.140843 0.18741901 -4.5671163 0.20825344 7.44447 -6.0125637 1.7987546 -4.3194203 -1.6061141 -4.1945906 -5.5866942 2.0979187 -6.2123923 -1.6607666 0.44826412 2.3037863 4.696884 1.8322802 0.21597108 -1.9667488 2.5862658 9.889802 12.114182 -5.219974 1.2337501 2.7830822 -5.3226767 -3.026051 -10.618414 -5.751766 -4.5286717 5.4943438 5.7946615 -3.6503768 3.8795958 -0.9263064 6.3141985 -1.4688944 7.6098943 -1.0575247 9.160904 -4.8781414 -1.4737587 -8.295098 0.16090298 -2.6315658 4.66868 5.543863	Quinaprilat is a dicarboxylic acid resulting from the hydrolysis of the ethyl ester group of quinapril to give the corresponding dicarboxylic acid. The active angiotensin-converting enzyme inhibitor (ACE inhibitor) of the prodrug quinapril. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a vasodilator agent. It is a dicarboxylic acid, a member of isoquinolines and a tertiary carboxamide.
11158091	3.2908354 20.513178 -4.869087 -0.37632662 6.097189 -24.39606 -19.097591 10.154558 14.285894 9.97577 11.925416 -18.27328 -9.736125 25.57288 9.544432 -5.5308437 5.0790386 -2.4943159 -33.76313 9.841255 -12.932485 -11.037576 -31.47853 -4.4247947 -14.952751 4.469701 -7.4054217 9.626161 7.262929 -13.466963 11.039759 -0.49646097 8.879625 11.241069 25.532637 -4.1565967 3.2013836 11.508344 6.2284646 -14.921911 -14.923458 0.72247934 0.067981124 1.0096525 -12.5240555 -3.4099717 8.378584 -0.20099294 -3.0120673 10.640805 17.184067 -9.194589 11.819288 11.040331 11.772737 -2.4434478 -4.2920585 -1.3223941 -10.846521 -6.4071403 4.7899833 -10.1475115 3.8075967 11.591798 -10.368712 -4.0763807 5.5229373 8.186053 -0.82463586 -0.9277575 1.724629 -3.0782356 -8.31926 -0.112736635 -0.26011792 5.201026 -13.180275 11.002017 7.622121 4.786595 -6.2293506 -10.181768 7.0211525 12.664376 -6.2781453 -1.7346876 14.811024 -0.7300279 8.137499 -12.467402 -1.5895948 -7.7041364 3.6695755 -6.7930646 -11.768433 -4.2737026 6.8852105 -5.3422594 -1.720187 -4.9448905 6.413853 0.96942246 -19.913864 0.47304016 16.08387 3.0323246 9.615839 4.1887994 2.4498467 8.148567 -8.818143 1.9845536 1.4216499 -8.1148405 25.396446 -9.099984 -3.4790564 2.721845 27.21591 14.448775 15.6271105 -0.74567044 -25.544737 -2.578603 17.081781 -18.029108 28.985027 8.402 -8.416966 12.718102 -3.1294968 8.364004 -17.332157 15.130233 33.62519 3.9808366 11.450339 -3.2930067 19.579403 20.269958 10.850292 -8.039767 15.073753 14.909721 15.804555 -1.0007882 -6.9845643 25.136475 -26.35743 -4.3103137 14.683864 0.8359699 -22.491798 -0.7174358 -0.61135626 0.3174129 20.179491 12.271577 11.832255 -9.519527 -9.007255 -3.819913 -19.14693 -4.669174 6.8629594 -14.792234 34.84544 9.114175 -8.420326 -6.8969936 2.1677742 -4.8665323 16.936491 -13.094326 3.149867 -1.4233894 7.0368986 -1.967037 6.8485756 10.392807 -9.199097 -0.07058653 -3.2079716 -7.73981 12.674536 -3.2908525 1.3155407 -9.080477 4.659638 -10.227529 21.088125 -5.063681 -6.690931 2.390883 -9.377826 5.3264008 -5.645205 -9.851423 4.7076344 -2.8058217 7.38267 -3.7539117 6.4898114 18.017117 9.241565 1.3923048 6.072586 -13.815212 11.447804 7.818199 5.1620073 4.590065 -1.2395663 8.797767 -2.2003329 15.984538 8.762557 10.450627 0.20015338 -9.280259 1.5807914 -32.060135 -8.64644 3.5481412 -6.4265594 -12.640202 -4.500857 -13.861471 4.8277507 -7.460931 -3.5850544 5.1319613 3.1960688 8.458027 0.06870233 1.750238 10.025151 3.1447968 -4.8505545 -5.302963 3.998344 -19.732409 -17.298643 1.071719 7.88649 -2.3637292 8.4848995 -7.723869 -8.119114 -10.940645 17.369987 8.78825 9.392085 8.083893 5.476678 13.62879 2.699099 -23.53611 -11.992653 -7.708197 -10.1274395 -4.18084 -1.4864259 7.4474316 -5.1311827 -7.8040705 1.2244818 4.1631966 6.242919 4.7070913 1.5960076 4.9569154 8.640277 2.0089135 27.92138 2.0013967 12.075132 -1.2724675 -6.6025496 7.474655 1.6847413 -9.89877 0.5804174 3.8665905 6.992893 -16.02798 -13.862737 -13.748179 5.1998196 -6.0572424 7.1087246 -1.661869 18.22917 -8.5800295 4.044534 -15.29096 -0.26692927 -3.2694483 1.2273021 0.530531	Cyclic di-AMP is a cyclic purine dinucleotide that is the 3',5'-cyclic dimer of AMP. It has a role as a Mycoplasma genitalium metabolite. It is a cyclic purine dinucleotide and an adenyl ribonucleotide. It is a conjugate acid of a cyclic di-AMP(2-).
20849243	-0.25576696 2.602274 -0.25155604 -3.9252362 0.29478705 -6.0122685 -2.3302782 3.3897307 -3.0062287 1.8423098 3.632006 -3.1359446 1.0168988 0.3899835 1.7522002 -2.4483614 1.4105501 0.304666 -4.7122803 2.9974484 -4.078331 -3.9363668 -1.1184253 -5.878965 0.663492 0.97330254 1.9290482 3.6694777 -1.6862409 -4.183243 -1.868781 -3.1825235 1.5706546 3.2310913 -0.21372335 3.2991488 1.9607575 3.2141488 0.20578958 3.5926523 -3.2142582 0.60689515 0.83879554 -1.7056612 -2.1768699 -0.46161863 3.3844576 -1.6273988 -1.2965406 3.1762846 5.115466 0.94020844 2.2388897 3.1962514 0.79900604 -0.473332 -0.4288916 -2.6791298 -2.2513485 -0.18515468 -0.03588119 -1.036727 0.8414641 0.4674545 -0.9830127 0.9270282 1.0740684 -0.46573448 -0.2746771 1.3956507 1.9529059 2.1823797 -2.7087622 0.835304 -3.0033472 -1.6880345 -3.4574451 1.357776 2.1836717 3.4510343 -0.42577428 -4.420507 -1.0914903 0.6297645 0.53489524 -2.0026698 -0.46649855 0.49201393 2.8734846 -0.02746223 -0.95486134 -1.8384535 -0.8770044 2.2583086 -0.062207505 0.19992696 1.1230292 -1.3192704 -3.956423 -0.470594 0.36340392 -1.7013102 -3.8698711 -2.4814517 0.94897646 -0.23153749 -1.1261828 -3.2597032 0.7508861 1.2350166 -2.259735 -2.3882868 -2.8149648 -0.046918064 3.5753934 -2.4319844 2.881505 0.36764482 0.014367357 3.6602378 2.3538792 -1.8081405 -2.263727 -1.5602993 3.554009 -3.6356308 3.1141095 4.506916 -0.20248714 1.3425893 3.806352 0.37526578 -4.5578694 1.33184 3.7333229 1.852179 -1.3298321 -2.9365711 4.3991265 2.3352377 -0.9147158 -1.4378389 -0.13323092 3.6339624 5.8674936 -5.2137823 -0.22658886 1.6124486 -3.3528755 1.1063143 4.858986 -2.0654833 -5.757099 0.7345626 -0.75988936 0.26086882 4.013032 0.38157147 1.2978582 -3.794799 -3.9771197 -0.39509675 -1.2669573 -2.749037 3.2802713 -3.9756587 5.9798303 2.3251595 -3.539764 -1.7980524 -1.0991613 -0.358797 3.719996 0.4750378 1.9232156 -1.9765264 3.3266666 2.2789679 -3.163765 -1.8749397 5.6323466 -0.5560056 -4.0873356 0.8180448 2.348627 0.48107886 -3.9446154 1.6759853 -0.49457982 2.5409615 4.91628 0.40432656 -0.070581116 -0.5447465 -5.18245 -0.4810872 3.6526766 1.041164 -0.25461918 -1.8260688 -2.2983565 -4.9457474 1.343531 3.473221 -1.2740784 -0.6875866 1.9282296 0.72849685 3.534936 2.8622866 -0.41241437 2.8322175 0.5346369 -1.1060088 3.5436869 0.2092383 -3.724999 -0.30229118 0.33811456 -0.77015805 1.3848366 -1.4759982 -4.5187483 -0.0041620433 -4.3377743 0.4712007 3.1311586 0.27379256 -2.136212 -1.3649653 0.22891247 4.100202 -1.5624843 -1.9217162 -0.1220237 0.93802077 -0.12023795 -0.21304266 0.7985089 -0.2855071 2.2665691 -0.85559034 -2.516515 0.0058043804 0.54348 -2.8578377 1.5951711 0.83956826 -2.8755171 1.6107172 4.136632 3.8925724 0.8219683 0.75724214 -3.34897 0.049701452 3.44306 -2.1350272 0.6539492 -3.831963 0.817937 -3.6652584 -1.9887111 0.88575304 -3.3854094 0.023092687 -0.5578025 1.5479622 1.97294 0.7216702 -0.27489236 0.019689903 3.2057087 6.295258 5.228744 -2.9631042 1.3890537 2.150701 -1.3208945 0.23316562 -4.4842196 -2.6887157 -1.7608376 2.0661685 3.4935246 -1.7203777 2.5981057 -0.462904 2.9109268 -1.5226712 4.864446 0.25101307 3.8389926 -1.4083738 0.0012863278 -4.37556 1.455261 -0.48298657 3.0807636 3.065224	M-hydroxyhippurate is a monocarboxylic acid anion that is the conjugate base of m-hydroxyhippuric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acylglycinate. It is a conjugate base of a m-hydroxyhippuric acid.
21330	-0.31334624 3.6768997 -3.3890507 -1.7808946 -1.2597482 -1.8912851 -3.5188675 1.889608 -3.681156 0.99518967 4.1776156 -1.2432299 1.6201954 2.9496713 1.2327116 -2.247843 3.2716105 0.6977794 -5.6585474 4.1140914 -3.2420764 -2.1486452 -2.4601192 -3.1842449 -1.0323793 -2.1411793 -0.8673618 4.087428 -1.2454194 -4.6744223 -0.89679587 -1.6056366 2.0051842 4.271112 0.9481507 3.8725379 1.8115796 2.282857 0.84128344 -0.15187985 -2.5352151 1.6956884 3.5943599 -1.7427872 -2.2974396 -2.41947 5.9405828 -3.789199 -2.423179 0.8654784 7.024108 0.038669072 3.1984997 2.977501 -1.4395232 0.9795112 -1.8614606 -1.780859 -3.7916694 -0.08224486 2.1661057 -0.25954884 -0.42511827 3.4602475 -2.3698208 3.869283 0.58787847 1.0308175 -0.90912163 1.7400423 0.084296376 3.0240312 -3.1063254 -1.0978589 -1.5248044 -0.2876915 -3.287216 4.9752965 5.190389 5.7026463 -0.17210981 -2.709354 1.6531852 4.5440006 -1.1898712 -3.0565274 1.4085563 -3.4239287 7.58029 -1.681571 -1.3146261 -3.6089416 -2.204807 2.1774216 -2.5748234 2.6189091 1.1646743 -1.0270236 -4.6351295 1.1966481 -0.35545063 -4.351988 -4.5971274 -2.50112 3.3849611 0.53468025 -0.2797274 -3.8524907 0.40572244 2.425562 -2.9013345 -2.376274 -2.61427 -1.5352677 3.060276 -1.9342837 1.2090662 0.82229096 0.5680648 4.4123073 -0.76886135 -1.8356997 -3.4427469 -1.3641474 6.254392 -5.944225 5.616209 3.3448002 1.3541988 2.3820019 4.2770534 -0.18638802 -7.1175995 3.1351423 5.20503 1.1258564 0.31823996 -4.202598 1.3399234 4.441575 0.04842078 -0.09368959 0.009787481 3.2151446 6.4889784 -3.220682 -3.3834932 3.3358083 -4.196846 -1.0486698 4.848228 -4.161386 -6.696156 1.9144108 -0.096340865 -2.513858 1.8604264 -1.1002175 -0.4046467 -5.6764703 -0.96487 -0.69627124 -5.461848 -0.16020839 1.8274837 -3.481487 8.014197 4.324382 -3.237948 -3.7629306 -1.5585316 -1.3402877 4.781577 -0.70002973 2.054422 -2.9932292 3.3710136 1.8881893 -3.808754 0.9768168 4.2412806 1.1963204 -3.8160646 0.5452081 1.4145482 2.070307 -5.715965 3.2000377 -0.94967234 0.47636563 6.1739078 -0.6826602 0.8663734 -2.8226264 -3.1341841 -2.377687 4.1514854 0.5385756 0.84006333 -0.025286384 -0.043871067 -6.7089014 1.7455363 3.4727378 0.27257738 1.6934788 1.8552625 -2.0500765 3.3933892 3.439347 0.34416318 5.2076592 1.8216337 0.94810385 5.97361 0.73649937 -2.737341 0.87124074 -1.7945018 0.6433218 3.3227146 -5.9992914 -4.4143806 -2.516247 -4.9339867 -0.74171686 5.0753784 -3.0004337 0.21219589 -1.214148 0.37062678 5.9450297 2.74834 -0.35022968 -0.4611342 1.1240057 -4.0675116 1.5306464 0.9161153 -1.3837721 0.8604076 -5.488503 -4.9617395 0.41222262 -2.6691375 -3.3596246 4.1126485 0.20145357 -6.0700526 0.8024529 2.2519188 4.6522 5.4684157 0.042062774 -3.8249965 1.1143332 3.6495275 -2.7911143 0.8268694 -5.017735 -1.8813558 -1.3558772 -4.485643 1.9279009 -5.068416 -2.4800105 -1.7055621 1.3486685 2.375044 3.4478564 0.6053159 -1.2965345 2.0151768 6.255592 6.2775345 -6.0386343 1.5172278 4.936136 -1.0486196 -1.486912 -8.169555 -5.520769 -4.667516 6.6350403 4.2645764 -3.003184 1.1453348 -0.51335436 3.3637877 -0.114713825 3.6362805 -0.85288703 5.7146373 -2.0295877 1.554318 -5.0773864 1.8579158 1.0524083 -0.658491 3.1108813	Oxycarboxin is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-4,4-dioxo-1,4-oxathiine-3-carboxylic acid. A fungicide for the control of rust diseases on ornamentals, cereals and nursery trees as well as fairy rings on turf. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a sulfone, an anilide, an oxacycle, an organosulfur heterocyclic compound and an anilide fungicide.
135403798	-1.5969673 5.552094 -3.6372266 -3.4545722 -0.2780307 -16.457186 -6.5666413 3.5032053 2.6690872 2.8742456 11.295792 -13.199066 -0.94504625 21.24795 13.431778 4.400938 13.23333 -0.6491897 -22.68451 9.944264 -7.2052236 -15.050131 -1.1603653 -9.352548 2.3791037 2.12255 1.7379855 16.592302 -3.029693 -1.4534564 1.3275604 -4.222868 9.863319 9.857544 4.359377 3.4562652 1.1741421 4.208258 -1.1848377 -6.902404 -6.7382298 3.2653613 0.8629484 -11.259801 6.2572 -4.90183 13.210959 -6.4152904 4.911342 16.526396 9.194277 -3.1233678 7.0511127 6.2260275 -0.80363876 7.031068 -14.474645 -2.5664265 -4.46739 -2.7580504 -4.526726 -4.457738 -4.273307 5.14954 -1.6429663 -7.5125527 4.19408 6.912032 -3.353048 4.9758396 7.122786 -0.6175655 -0.9967059 1.1934093 -1.0482305 -10.76116 -14.177908 21.40381 16.489582 10.863998 2.270009 -8.948706 -1.6272457 0.32460982 3.608642 -4.4001613 -0.77704525 -7.0749393 18.996351 -7.933812 0.31561485 -11.050353 -2.9780543 -0.31050995 1.7476168 3.6195657 3.7466476 2.4037008 -9.328263 -1.7944793 2.894615 -15.619514 -17.15733 -2.7510154 13.835957 3.7275999 -3.5578158 -6.287743 3.9719052 -3.9567828 -9.538656 -2.3476682 0.12298936 -0.04055664 16.921124 -11.60441 -0.044629022 -3.8461258 7.769436 14.567997 9.182944 0.8737627 -11.1721 -5.5799737 16.28792 -14.774351 10.518342 10.945302 -11.691812 5.8925676 2.7834222 3.1996589 -17.256817 -0.79013455 24.285793 12.067751 -0.94097173 -5.6298103 8.043799 17.17825 -7.1438756 -4.2824855 -2.0249805 9.982656 16.768427 -11.597031 -4.698255 1.6052833 -13.0904875 2.8999116 14.226527 -2.7244675 -26.975391 4.7169294 -5.8301454 5.6357694 16.600868 2.2086284 -0.7508306 -15.057761 -9.853919 1.0614089 -3.3872707 -6.8282895 11.024618 -5.9276214 22.23945 7.970232 -5.8274674 -11.798568 -3.0875916 6.1371093 12.8914175 -5.571606 1.6573118 -0.6899332 6.0963297 5.6756 -5.4393816 10.658002 4.574374 -3.5452754 -19.755945 -6.3375916 7.523642 -6.25786 -5.9789176 1.164876 -0.2309881 5.1457186 7.6031036 0.75818413 2.739063 2.911767 -13.163173 2.4690418 8.890653 -5.27587 -3.2913537 -1.8315322 7.5040565 -14.110413 6.9998565 7.149975 0.016362965 -1.109436 -3.2560682 -5.207597 7.1634245 4.7142015 -0.72684765 9.544601 -2.0794945 -5.1895413 5.8875794 3.4997747 -0.0024424084 4.564606 -2.672954 -7.4368315 5.024499 -14.357141 -8.21114 -0.6606634 -9.457982 -7.951213 7.1451583 -4.5714 1.536028 -8.928908 10.927556 12.263123 7.615724 -0.69994044 -7.8392534 0.14030242 -2.594388 3.3244138 -0.7675156 -9.054921 0.2028439 -12.640089 -10.725609 1.9869702 5.6725297 -1.8047842 3.112595 0.0591048 -2.51802 -0.032435216 5.172724 13.831018 2.3857367 5.583618 -4.604579 -0.4341879 5.8953533 -14.199059 0.20683193 -6.8017726 -2.0315275 -10.274912 -8.385149 5.97281 -16.299858 0.069055945 1.9263831 0.80228734 3.5743687 9.510828 6.891734 -6.003719 -1.08159 19.076897 16.057882 -2.6727197 8.051341 8.018991 3.6649706 -1.7785984 -18.021002 -10.966095 -8.260179 9.872198 12.95304 -14.423749 1.1041422 -2.1242347 16.729414 5.0306754 -0.4677878 -1.0966637 16.591494 -2.1287544 2.4075403 -12.81642 7.2039404 -9.957355 5.756938 7.249557	Theaflavin is a biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl groups. It is the main red pigment in black tea. It has a role as an antioxidant, a chelator, a plant metabolite, a radiation protective agent and an antibacterial agent. It is a polyphenol and a biflavonoid.
9034	-0.344944 3.3657994 -3.501426 0.032188527 -5.3865185 1.3127271 -3.4573216 1.2882482 -0.17497808 2.8398254 2.3568292 -3.9186432 3.7557652 6.2814584 -2.007787 -3.3773985 5.44947 1.920788 -7.126902 2.003981 -1.1582534 -0.38368988 -2.5758176 -2.1832466 -3.618922 -2.8948638 -1.162 5.2993846 -3.4205105 -6.9609547 -1.0137058 -3.5582356 -1.2756891 6.080956 5.936262 1.4848137 -0.7472478 3.2575023 -1.9410943 -0.12119056 1.623517 -1.6385492 1.8056949 -3.2942111 -5.2357526 -1.7372794 1.2424184 0.8415319 -0.93895066 -1.3385177 6.2657266 -1.2301344 2.443072 5.633105 -3.8946161 -0.43486995 0.5967696 -2.3011606 -1.3979788 -2.647918 0.040454954 -2.0665102 -1.6996218 7.99085 -0.62257344 0.8961656 2.4956 2.039268 0.92505366 0.7344754 0.020065382 1.1327707 -3.0845265 -1.2288631 -0.72245306 -1.8478382 -2.9253933 5.3512597 5.4271145 7.5989876 0.93596756 -1.0628157 0.6372483 9.744723 -1.7844058 -1.2657002 1.838197 -0.75823236 7.2602854 -4.465185 -2.0821443 1.0097829 0.50461006 0.30072352 -2.6959515 4.3598266 1.577595 -0.64567214 -1.5255902 1.5398546 -0.0400695 -1.3632782 -4.0915866 1.0465361 -0.8941039 1.6363723 3.512556 -2.662907 -3.4301705 5.545167 -1.9448602 -2.538299 -5.4152403 -4.1516623 1.0519334 2.1671348 -1.4273646 -0.6022828 3.296717 4.977212 2.5315585 -2.0760796 -3.6730726 -0.32326928 4.8453956 -5.6420274 6.1680984 2.6600866 2.6417491 4.186448 4.6885214 -5.6513963 -5.632188 0.6585758 6.3683314 -0.8798848 3.069095 1.3580567 4.8298535 5.1428876 -1.5575548 -0.10155617 0.7454127 1.5117635 5.660592 -1.8626428 -5.4919996 5.6960006 -3.420216 -1.1146497 -0.05967489 -2.3880043 -10.523133 2.6716444 1.6884617 -3.1907396 0.45742318 5.4578357 3.2898736 -2.0324154 -0.7410543 2.58552 -5.7762346 -0.90998524 0.688218 -2.882147 5.9029317 3.8935666 -3.6987715 -2.0403717 -1.1358441 3.8427 2.3752298 -2.9669714 0.24312153 -3.030734 5.7162094 2.1041849 -2.2729201 1.30494 0.8253233 0.4411105 -1.0076281 -1.5714328 4.541385 -1.885853 -6.933021 5.6901503 1.9986813 1.077137 7.1735525 5.026321 -0.67096585 -2.6869354 0.63481456 1.1771356 4.9977193 0.476954 2.8803694 1.599716 -0.030259907 -3.610571 2.1095736 2.7347753 0.27451462 0.85106206 2.7641642 -6.745806 2.7457666 -0.055865347 0.88612807 4.4772725 2.8577592 -0.48870027 4.458604 -0.07181245 -0.60099816 0.8937223 0.75146264 0.85325366 1.7939359 -3.283539 -1.6382773 -0.34322602 -8.755983 0.36603516 -0.051395617 -3.1455421 -1.5788716 -0.78518623 1.6962826 3.3644824 2.6417325 -2.8533845 1.5071642 -0.5479744 2.8025336 -0.42799878 -0.9629685 -3.6060076 0.6904496 -4.7769427 -0.54403645 -1.1130464 -1.2936242 -1.8270546 3.342895 -0.36238378 -3.7601926 0.41763785 4.5948453 2.9827635 1.391084 -0.27122068 0.23610944 -0.10353616 4.3611007 -3.0009522 -0.5747578 -4.1834354 0.9891408 -1.7700992 -6.898298 -2.3103514 -2.2837079 -0.88722205 3.055426 0.5313697 3.2844856 -0.3633835 1.3545527 -3.5148423 -0.67520654 7.9272494 3.6880546 -0.7722185 2.822904 6.8618755 0.4698244 -6.390578 -8.529479 -2.5145228 -6.212164 3.6699018 4.593869 -0.54753923 -3.9751143 0.17247677 3.8540905 2.7626183 2.7993407 1.9498558 9.487159 -1.4945672 2.098256 -4.1805954 1.7592028 1.0073574 0.4882027 3.9250739	Methohexital is a barbiturate, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by allyl and 1-methylpent-2-ynyl groups. It has a role as an intravenous anaesthetic and a drug allergen. It is a member of barbiturates and an acetylenic compound. It is a conjugate acid of a methohexital(1-).
46173390	0.9471518 1.8158121 0.99625236 -3.215102 -2.0564303 -4.3127885 -1.2019489 2.105332 -3.0150478 2.4391854 6.065526 -1.6254886 2.5626037 -1.3202375 -0.114254326 -2.4569068 1.9214244 -0.3964644 -4.203683 2.3007686 -2.122615 -3.624399 -1.1888299 -3.8776736 -2.6747239 0.25096178 4.0939384 4.5116515 -1.9505131 -3.3313158 -1.5834394 -2.5269103 0.069483295 2.7523935 4.3842173 3.3875628 1.5979131 1.9481258 1.4863828 3.7088766 -0.37436026 -0.81566775 -0.37203738 -0.4780531 -1.5091671 1.5320033 0.3712211 -0.9952358 -2.081882 0.9568182 4.0612717 0.6293269 0.8358383 1.550161 1.2029608 0.6907735 -1.0371687 0.9821422 -0.7732637 -0.13394311 0.7590214 1.1175767 0.65198016 1.1913851 -2.3026466 2.5278442 2.0839188 1.9250641 2.7807372 -2.9983714 3.0065663 2.3450108 -4.0259366 -0.5199506 -3.2201285 -0.9396862 -4.963405 1.0302052 1.7252856 3.659859 -3.6018906 -3.3096309 -0.99692917 2.332876 1.8671756 -1.8832415 -4.311137 -0.022527084 0.97341704 0.11255129 -0.9878791 1.2615427 0.5098478 3.1538584 -1.833652 -0.42560226 0.7303209 -2.0025647 -2.3217854 -0.073377006 2.5814471 -1.2542745 -2.0446732 -1.8797537 -0.9036013 0.06086071 -1.0349817 -2.3859587 0.89353997 1.0039383 -1.9210249 -1.3084539 -4.117104 -1.6067908 1.6397766 -0.8787292 -0.51021755 2.9266064 0.8376682 2.4714062 2.7626266 -1.8237954 1.2958381 -2.2956371 1.5065855 -3.6915011 4.375705 2.543987 -1.8305244 0.79896665 1.3652924 -1.6647364 -4.2687354 3.1800437 1.2449473 -0.28424916 0.5488124 -2.5918236 5.117309 2.701917 1.8930829 -0.36212796 0.015853561 2.9568818 2.618651 -4.8383965 -1.7240562 3.410675 -0.36927631 -1.3023528 -0.39667106 0.41235337 -1.952217 -0.30489022 1.3190392 -0.9266171 1.0670795 0.35963 2.7779346 -2.2586694 -4.600788 2.2628431 0.64122856 -1.3376781 2.413332 -2.1057508 2.3395407 3.9366055 -2.910629 -1.1086057 -0.99306005 3.7750404 0.72035706 0.82662904 -0.07569903 -0.6353073 2.687143 1.6093727 -0.577171 -2.3772802 2.2880425 -1.9645983 -3.1644232 0.93638605 0.10513611 -1.365096 -3.2055137 0.1566937 -0.7534623 0.49993965 3.4669418 2.6483302 2.14071 -0.10757904 -0.88036996 2.173759 4.1261363 -0.51627237 1.3279655 0.16733867 -2.4536946 -0.69669604 1.4648426 2.7405527 -1.2442908 -1.2114873 1.6442771 0.32140434 2.5266495 0.021651074 -0.9634472 0.7521647 2.1547132 -1.5601544 2.5184538 -1.1859138 -0.93213236 -2.9382718 0.35761946 0.76704204 0.74380755 3.8973126 -3.6658201 1.8071986 -1.9725685 2.5468311 -0.084911585 0.9143086 -1.7917084 1.4147608 -0.8685738 1.4459962 -1.8399179 -0.87947595 -0.0049378574 -1.2602808 0.5242807 -3.1788123 -2.24159 -1.0260252 0.38000384 0.15109074 -0.3584824 -1.8784227 1.2423582 0.46976352 -1.2362275 1.4477695 -1.5922782 1.7591141 2.4173098 1.5188116 -0.02732347 1.2479963 -1.0437782 -1.4511677 3.2802641 -1.6028556 0.9546859 -1.6711923 0.6706481 -2.6136274 -1.2291887 -2.119687 -1.7971873 1.7682291 3.0262306 1.6741626 2.3682272 -1.0002737 -0.6991526 -0.8162433 2.411949 2.995178 -1.3408883 0.766767 1.3995131 1.5788615 0.24301717 0.2919171 -4.659554 2.1619933 -1.2005174 0.14783944 0.5985596 0.5960573 1.095789 -0.3561334 1.1345842 1.4415605 2.7842934 -0.29111856 0.086254016 -0.7831071 -0.8822321 -0.8217002 -0.41465276 0.35196313 2.1607044 1.4104022	N-formylmaleamate is the conjugate base of N-formylmaleamic acid arising from deprotonation of the carboxy group. It derives from a maleamate. It is a conjugate base of a N-formylmaleamic acid.
72715797	-12.596638 17.899014 -15.982623 0.6364074 1.6465402 -27.72283 -13.515292 2.7201998 -3.6870418 -0.5476327 12.924248 -26.571701 -1.9751331 24.152044 12.92064 5.7965775 9.470187 7.251796 -36.083595 13.189721 -19.64467 -22.781996 0.7280233 -20.452398 1.625272 13.094465 -5.193684 24.444729 -4.8612504 -10.347959 -5.8989763 -13.561387 25.867266 24.650362 4.080211 14.721325 -3.699605 -0.11911617 -3.3457885 -5.6345754 -8.220845 2.112578 -2.6707668 -20.929907 1.774073 -12.522325 23.828354 -7.043297 4.3464165 19.808022 14.862804 -5.8882227 20.149876 14.601647 3.343851 8.681689 -24.599348 -10.442967 -14.644377 -4.029019 -5.764331 2.8351345 -7.040902 7.9152308 -5.86832 -6.025508 13.680329 21.433947 -7.5748677 6.4905667 10.81127 11.843039 -2.6487763 -10.278979 -1.0979948 -20.66107 -26.803747 33.302418 36.24057 24.277058 13.357742 -22.422861 3.3639977 6.463133 1.4290503 -4.5029283 2.0331604 -7.889502 33.41931 -12.547686 -3.3022184 -23.44088 -3.5396905 3.6997807 -7.1068816 16.604868 4.093559 4.1457434 -20.21588 -4.8403306 3.2510428 -28.501211 -34.55672 -6.7922673 32.961533 1.3112116 -1.5796077 -12.444336 7.0660067 12.155415 -15.641961 -15.39671 -11.167573 -7.346888 31.9135 -15.006542 11.113593 -7.710448 11.356563 26.150438 17.147837 -9.364549 -27.274916 -11.036844 34.776405 -29.169384 31.148478 17.267656 -9.443022 14.776851 12.171317 -8.043585 -31.248734 9.910747 43.286007 23.904665 5.4785237 -14.159254 15.000468 27.190962 -4.481157 -11.097883 -0.94804865 20.762127 36.126175 -18.139824 -9.129308 12.33022 -27.036512 0.3657055 26.770365 -7.970302 -56.423313 1.3718833 -6.146223 0.35171008 37.793133 -2.1134253 -5.9939575 -30.895191 -7.844645 4.7382984 -21.650442 -10.261641 22.043423 -16.777945 42.935707 18.915737 -18.422626 -25.392618 -12.76042 8.512933 28.933882 -16.821732 7.509468 -13.334384 11.74031 9.980735 -6.539958 19.064642 6.4726725 -2.6823773 -31.098034 -22.93431 16.641983 -14.241771 -18.762468 12.778244 9.31004 -0.28581917 24.447 4.2198977 5.2643332 3.5136797 -27.539242 -1.1453155 18.60192 -10.288869 -8.572337 -5.723736 8.949025 -37.161785 15.432428 18.357384 4.4924307 3.9134634 -5.139491 -14.494115 13.5325165 5.5304723 -1.4168259 25.585812 9.413863 -7.516073 22.587889 5.4842973 0.7974744 7.922549 -10.6531 -9.326869 21.984673 -41.60868 -20.220146 -7.983504 -25.01048 -15.38977 17.46718 -25.357843 4.0187783 -16.469805 14.555156 31.383564 19.05828 -2.8162045 -10.407968 -3.923854 -1.4331992 3.883029 2.83122 -5.1872563 4.142497 -29.910301 -22.678356 9.143915 -2.0045016 -14.390447 14.4296 2.033556 -9.025189 0.45725158 19.212584 28.624727 2.909291 9.22507 -17.23582 4.1826525 20.04311 -20.379854 0.24220833 -22.036224 -3.6518993 -20.046585 -22.056862 11.60171 -34.04115 -2.121362 -1.6052792 5.0607753 7.752348 16.95469 10.831808 -14.552527 0.1378349 37.48581 33.438225 -17.38747 17.830301 19.558575 -2.077281 -7.953964 -41.752094 -25.403847 -18.106092 26.624876 25.073936 -22.6872 0.685897 0.1629665 32.298367 2.2033865 -0.99248546 -4.201216 27.594858 -12.130061 13.64445 -15.909369 17.6721 -7.0820484 4.1297674 12.290807	A41030A(1-) is an organic anion obtained by deprotonation of the carboxy and one of the hydroxy groups as well as protonation of the amino group of A41030A; major species at pH 7.3. It is a conjugate base of an A41030A.
124202347	3.2508454 2.9382863 -1.7655108 -2.4227586 -3.0356202 -1.7057384 -3.3707092 0.73319304 0.46632698 5.7946777 1.1644489 -1.1945713 1.256638 6.9001617 1.697847 0.63060045 5.0011578 -2.0772493 -3.5618303 3.4409392 -1.6993304 -4.561742 -5.566887 -2.2806368 -3.6006374 0.15387322 1.5729785 7.4669037 -0.48325586 -2.0631123 -0.6719966 0.37480187 -1.101993 2.474435 4.4019794 -0.027292935 -0.93107784 3.5766964 -2.377188 -0.33279175 -1.3455387 1.9639502 5.8198743 0.3712322 0.40665334 -2.4553108 0.7112059 -1.6561773 -0.51787484 3.2512045 3.6016245 -4.026101 3.136251 -0.12678605 3.3746786 1.5835917 -0.87675816 2.0337377 -0.5696161 0.0029005706 2.5978339 -1.759633 -2.4365783 5.86189 -1.5120885 -0.23599422 -0.38358334 1.1545484 1.6735384 -0.9002438 0.9267329 3.43476 -3.485704 -0.47723126 0.45127323 -1.9895135 -4.325637 2.9583209 2.2129364 2.10579 -3.5450032 -0.9240564 1.4456425 3.1403506 1.20022 -2.7626777 2.3905396 -2.1653671 5.435374 -1.7139894 -0.4924693 1.9541332 0.2251908 2.641375 -1.9564993 0.84935296 1.2210062 -0.8792467 -1.0330863 -1.4505128 2.1984437 -4.3305874 -4.7772365 -1.0808048 2.1456387 1.0610273 -3.2982259 -3.6825993 -0.35562128 3.0383854 -2.604556 0.15098152 -0.08684023 0.94124126 1.754356 -3.0177472 0.57383525 -0.48097792 2.9051616 2.4758165 1.5345519 0.832638 -0.65919554 -1.2264932 2.425973 -6.4124193 3.841311 0.36573285 -2.0720637 3.4307492 2.6113017 0.8766374 -5.8406596 2.7923455 4.649089 1.054214 0.9480211 1.9636853 4.5674706 4.4602456 -3.0730085 -0.35713974 -1.1872951 2.2318883 2.8302314 -4.8383718 -1.0176686 2.2779508 -4.677831 1.9031873 -1.6883584 -0.317035 -3.8583617 1.2121589 2.5143433 -0.779503 2.7012746 4.6182775 2.4637187 -1.6603509 -4.285973 1.0218029 -2.0770094 -2.776369 -3.4593706 -0.4989959 1.8573111 2.6514716 -3.4239354 -0.668771 -0.2527129 1.618498 0.5312085 1.1525909 -0.8452313 -1.0619872 2.1211288 4.455134 0.82231563 1.5023391 0.7663708 2.5401614 -1.5725242 -0.97705173 1.7206461 -1.5742612 -4.2098484 -0.08072649 1.1589776 0.9687669 2.7114613 3.3773901 1.1283733 -1.2567908 -0.5243965 0.9201843 2.208822 -0.2209554 1.4163169 2.3226392 0.13061348 -1.9878638 2.5151284 3.2697175 0.8682625 0.19164386 1.2414359 -1.2040457 1.4745084 3.386219 0.67591715 1.2957857 -2.7244418 -2.404927 -0.030584764 1.4778196 -0.3052587 -0.708077 1.1720158 -1.2316253 0.91975266 0.81757456 -0.7469175 1.6642444 -2.6202502 -2.6020432 -1.486449 1.3110101 -0.1171754 1.3982157 1.0128733 0.6026373 2.9964015 -3.6067748 2.0652833 2.325762 1.6234914 -0.83777833 -0.97989064 -3.8386877 -0.70053583 0.3724032 -0.486111 -1.0341386 -2.3042374 -0.9672259 -0.29336613 0.58630407 -0.45656326 -2.5739408 0.19595444 2.316269 -0.5937264 0.30933526 1.5583882 2.3173118 2.9458811 -3.5807679 1.0027361 0.7042845 -2.937467 -0.46271676 -2.7163024 -2.652241 -3.6937685 -0.47221476 1.7518395 -0.32711416 0.8672638 -0.6173446 -2.560929 0.43426788 -0.57904845 2.661966 1.6123059 -3.4081533 0.23872972 0.2518243 0.42606667 -2.0383766 -5.439275 -1.0505031 -2.0556805 0.38894507 0.18466985 -5.055802 -3.2134235 -0.2889329 2.9023974 1.3203747 0.5209026 -0.6015421 5.595091 1.4499954 -2.0127559 -5.5203 1.7172045 -0.086907744 0.605484 3.3285475	(4R)-limonene 2-hydroperoxide is (4R)-Limonene hydroperoxide where the hydroperoxy group is located at position 2 of the limonene skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of (4R)-limonene. It has a role as an allergen.
643160	-1.0838158 2.0305538 -1.6529891 -1.2932942 0.055961832 -2.9583876 -2.5058362 2.7313251 0.6162946 0.6839834 1.0977006 -2.742446 -0.27071202 2.7801342 1.088598 -1.1566477 1.7774315 0.36587483 -3.0382764 2.9368508 -1.9842517 -0.54474485 -1.207451 -2.1738849 -0.6543002 -0.73070806 -0.2008449 2.2729473 -1.3543494 -3.2965043 0.4153122 -0.31437832 1.4802133 2.3502092 0.3162853 1.8263042 2.8933413 0.98719996 0.14118084 0.16546392 -1.1504803 2.3247921 0.19046207 -1.091397 -1.7727803 0.326037 2.4910471 -0.9748272 0.46019262 0.3278672 2.237663 -0.9326478 1.2650267 1.5374892 -0.08084682 -0.96604955 -1.0676718 -2.0921535 -1.7571958 -1.2452049 0.8400167 -2.1159492 0.9251688 1.5330956 -1.7622867 0.553966 -0.33099422 0.079317614 0.2583735 1.1596359 0.34046432 0.28046843 -2.030068 -0.6789001 -1.6943792 -0.33682084 -2.960759 1.0049984 2.777368 2.9144902 0.8344766 -1.0952322 0.5447377 1.9366391 -0.7305572 -0.734076 1.0239304 0.42449006 2.5789912 -1.3891646 -2.1304946 -1.0510174 0.76711893 0.7700239 0.0010035988 0.83804184 0.41356516 -0.40640786 -1.9183666 -0.24552558 -0.82825327 -1.2481012 -1.9126627 -0.362146 0.5388612 -0.087595925 0.41384283 -0.96477294 -1.4950742 2.2174287 0.5521281 -0.6296371 -1.3098702 -1.5593882 2.3429294 -1.5619984 1.9586035 2.531504 1.5888821 2.36186 1.1174467 -1.1581655 -1.5857627 -0.03676009 1.9609658 -1.1743386 3.638958 2.0730798 0.62272745 1.0364399 1.8205976 1.502013 -4.26124 2.1549819 3.2186913 1.374819 0.15802109 -1.3905221 3.4458807 3.627471 -0.22995336 -0.043552995 -0.050267667 0.5963212 3.9698112 -4.1042843 -1.5827432 2.6287885 -2.8742692 0.9588388 2.7584147 -1.4375578 -4.109111 0.486229 -0.14893085 -0.54938006 1.7506026 1.3287238 2.2231367 -2.08862 -1.369746 -0.7589228 -2.9838142 -0.4698602 0.8728472 -4.0440645 4.702841 1.1860522 -2.301472 -0.64451385 0.69529665 -1.2066007 4.3689528 0.19134764 0.92214596 -0.8227593 1.8334469 1.7380168 -0.4910483 0.34398136 2.5759952 -0.96200037 -0.92562145 -0.6230566 2.6306703 -0.7501785 -2.8256912 1.9372276 -0.85489076 0.83235294 4.6287947 -1.0594187 -0.40091455 -0.31741217 -1.2230691 -0.8710527 0.11684451 -0.9573839 0.50092626 0.16739225 0.75103056 -2.0175958 -0.44302154 1.2197367 -1.0574032 2.0550728 2.509328 -0.9665494 2.8505144 2.322056 0.5177284 2.1857266 1.056175 2.2458744 1.8767633 0.9619741 -0.9144403 1.2132577 -0.118619025 -1.0240314 0.96906185 -2.6392117 -3.9061337 -0.546007 -2.7327995 0.37261924 0.5663005 -0.3976021 0.18181987 -1.2956893 -0.07513669 3.2719648 -0.54131263 -0.9748974 0.0030039884 0.679529 -0.41637012 0.82356215 -0.42842132 0.33142996 0.50992495 -2.0719793 -2.8376272 0.69494295 0.059862703 -1.6231863 2.4086237 1.314373 -2.7044601 -0.28016362 2.2930174 2.4645905 2.1825457 -0.81157064 -2.2774363 0.86562496 1.395547 -2.02451 0.7649871 -2.2283826 -0.5881201 -0.68157244 -2.360167 0.30901775 -2.5118783 -0.78766024 -0.55699307 0.24643004 0.29360527 0.6225959 1.1061742 -0.75077015 1.1942091 3.9164762 3.9550593 -2.2773519 0.2941395 0.69236904 -2.2163734 -0.10581426 -1.7786311 0.055148795 -0.48167112 1.9412148 1.2760375 -2.0927713 0.6684541 -0.45256042 -0.07786362 -0.33982253 2.3327806 -0.84767723 3.1136866 -2.2914908 -0.35091892 -3.1177685 0.19730867 0.9038302 1.4654365 1.7577308	1-methyl-pyrazole-4-carboxylic acid is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a N-methylpyrazole.
69194	0.8039949 3.1180964 -3.5804646 -1.1836882 -0.09613702 -1.3411356 -5.324418 1.0295663 -2.8495054 3.0625634 3.5188408 -3.9665906 2.0592115 3.6504345 1.5491915 -1.6996114 2.5274644 0.04952213 -6.1998425 1.9262271 0.0021082312 0.5643606 -0.25819728 -1.5775146 0.17109731 -1.1619686 -1.1047665 2.8324785 -2.3469667 -4.596084 -1.1983305 0.75251496 0.43719524 2.4932892 -0.42142177 1.7543514 0.3722261 1.6848953 0.50079733 -0.38080955 -1.0600364 1.9831674 1.2234623 -1.5258173 -2.2271762 -1.5078299 3.7108552 -2.7495396 -1.9362919 0.45048034 3.4951699 -0.19737387 0.8211525 1.9655889 -0.9797353 -0.5370945 -2.0446775 -2.5831594 -2.4208283 -0.05321522 1.2214407 -0.39335787 0.037614454 0.9508269 -1.2953327 1.8062462 -0.6418016 0.69143885 -1.0384723 1.867739 1.1522899 1.06477 -2.0076342 0.29188448 -1.1980362 -0.7480158 -2.0426912 0.841814 3.8920898 4.804793 1.4610186 -1.9427998 0.011482179 3.3645885 -3.20254 -1.089985 1.7309039 -0.8737847 3.4482334 -0.77532583 -0.7474963 -2.2879736 -1.3759933 1.2190502 0.3220489 1.3721336 1.1094024 -0.8020303 -2.5447433 1.0340922 -2.0399034 -1.4663165 -2.6187913 -0.17968056 1.7047921 0.687225 1.157681 -3.8000133 0.68291664 1.1389377 -2.6732156 -0.042995393 -1.9445859 -1.9273783 2.338195 -1.026802 2.1189039 0.3950759 -0.8199731 2.2519407 0.6478914 -1.5386662 -1.3922454 -2.0201032 3.9378736 -2.3500555 2.0349774 2.1176605 1.8024764 2.1642637 2.4258685 -0.6722772 -2.2668796 0.5764657 0.6238507 -0.8038889 -0.43090594 -2.5007558 0.15462741 2.3745449 -1.0250891 -0.46348947 0.5302149 0.4411835 5.3228946 -2.515516 -1.8377408 1.7081736 -3.6496527 -0.16671237 3.37045 -3.3329015 -3.9197907 0.5185722 0.38825223 -0.16248572 -0.21745977 1.1934092 -0.15857875 -1.9636649 -0.117358066 -0.60900265 -3.104878 0.08511591 2.6015947 -0.9983134 3.9510815 2.3108134 -1.0447611 -2.529718 -0.29309428 -0.30427974 3.2945938 -0.6896499 1.8758689 -1.8565366 3.9163551 0.60368186 -3.3830914 -0.8538525 3.6215217 1.4672879 -1.016489 -1.2035912 1.5621008 1.8288828 -4.057521 1.30231 -0.690827 0.5495642 4.7210603 -0.4122531 -0.6248871 -2.0153685 -3.3801813 -1.087582 0.38783067 -0.26643693 0.69453114 -1.2164447 -0.2710744 -5.025858 0.58391005 1.0887417 1.0006293 0.29958117 0.3238164 -1.7394369 4.295658 1.5922825 -1.849505 5.1223497 1.2514905 1.5592697 2.124256 1.1245039 -1.3878608 2.8166661 0.3519593 -1.8525575 0.41741374 -4.545206 -2.2496555 -2.050455 -3.6719956 0.7428077 4.1690464 -2.5899296 0.29989457 -1.1882858 1.2115059 5.3840523 0.3586127 -0.9582091 -1.5211651 1.2813171 -2.4819574 0.20938052 0.69652164 -1.3767891 1.1492889 -3.6080403 -1.0587521 0.3363205 -2.3972418 -1.9439509 3.0739193 -0.52089214 -1.7378131 3.0508916 -0.8484357 3.3325856 2.4747002 -0.6277367 -1.5968641 1.1695005 1.4179688 -1.9011916 0.41415977 -3.475033 0.2667008 -0.51143944 -3.3934321 0.8186491 -3.0903325 -1.2496645 -1.2628019 1.2900169 -0.7124282 2.1080937 0.25072247 -0.7480576 0.72625786 4.976392 3.7134657 -3.8015022 2.0718973 4.5121512 1.0227203 -0.399592 -3.804819 -4.888185 -3.3228967 2.6950347 2.5276673 -1.1199265 2.6356475 -0.10707707 1.7416475 0.4413664 1.0300378 0.59788513 3.6312356 -1.2958444 0.82482374 -2.0640624 0.39391166 2.239685 0.2773874 1.9087331	2-tolyl isocyanate is an isocyanate comprising a benzene core with isocyanato- and methyl substituents ortho to each other. It has a role as a hapten. It is a member of isocyanates and a member of toluenes.
53239773	4.605527 26.224741 3.7834644 -38.881676 0.49674052 -42.93221 -8.399816 19.994188 -13.522824 8.643695 16.675215 -29.581724 -3.2326212 -12.954461 -8.543372 -19.94185 9.862528 -3.9293854 -37.69658 25.613363 -33.883297 -29.732466 -26.247095 -35.814075 -17.930386 15.719432 25.772188 25.803658 -16.526257 -32.41251 4.7852993 -15.735205 3.8767672 36.396328 23.386944 17.681234 -3.815402 30.276173 0.9477102 37.753445 -23.782564 -2.422746 1.902407 -1.6933509 -41.53003 -2.7062645 1.5063016 10.779747 -15.891372 34.465843 28.724123 10.05573 8.569712 18.080355 24.868738 -0.26166272 20.432924 13.323185 -5.8755126 -13.210657 4.6330266 -18.782007 26.573746 21.806644 -22.386797 15.765211 19.713442 13.507539 2.9211068 1.8286312 2.9001355 27.899387 -33.45376 5.0503073 -13.52402 -7.651935 -25.261868 9.69197 9.118656 31.355104 -41.81345 -28.650837 -18.272032 32.22558 27.215174 -24.171076 4.633686 16.666286 39.074394 -6.4389176 -2.5980592 1.6560588 -9.924621 27.279833 -7.1180944 7.03705 3.849098 -7.0516253 -18.574867 10.583902 15.549087 3.3438144 -30.677431 -16.947292 7.0247016 -7.9266014 -19.378277 -7.7174273 -6.1411333 35.60258 -31.304272 -11.709412 -17.091343 8.78521 22.409182 -21.30109 3.9660897 21.509008 13.471613 32.479786 17.669165 0.23823868 -27.206284 -5.30603 24.010798 -44.316242 52.104904 43.64092 -8.9247675 23.922369 41.672653 6.861782 -36.033268 39.391838 41.97215 -6.8208914 -4.508691 -2.8330464 60.306026 11.266201 -8.25619 -14.274826 14.372075 32.424038 42.1081 -46.434055 -17.768763 37.06547 -34.869976 3.211379 15.954741 -0.23991008 -20.369291 12.903832 -6.497247 0.0043317378 41.59635 21.508774 40.918404 -20.027374 -53.19079 -1.5700107 -28.64146 -28.303593 7.840947 -33.43857 60.69578 21.415712 -28.044125 -0.47201258 -12.800623 21.165115 17.416624 1.453835 -2.423755 -16.208218 45.084217 46.557373 -48.475853 -45.5173 23.972971 -4.616653 -27.005512 20.991982 29.08226 14.007587 -7.381627 1.2182007 12.181399 27.000664 39.767784 29.818838 11.72188 -19.04672 -17.45189 7.450923 18.893745 16.521807 10.354054 -3.2351167 -15.782536 -17.508163 14.965893 32.418232 -0.3190468 -8.3806715 20.13436 19.167252 15.581978 29.350471 8.410326 0.4782058 -0.902776 -13.0406685 14.712587 17.891298 -34.189644 -11.682923 14.379354 3.3931632 10.109276 12.422147 -22.819881 12.439972 -37.790787 -4.7234306 -14.206402 12.585995 -27.720448 22.34802 -4.517307 4.585903 -32.415237 -12.960748 11.77654 18.51474 26.51878 2.2828207 -11.395353 -0.50283587 11.932055 -2.4234796 -12.680878 -3.7641664 9.788602 -17.629478 1.5312849 -4.184265 -23.83684 9.796967 41.47033 16.31729 -1.206547 16.195354 -12.366412 7.5391397 36.404305 -25.324232 6.1917505 -10.74164 -0.9812197 -29.42933 -7.1398635 1.4893947 3.0351787 -3.5181332 14.10917 16.341923 36.091022 -15.549031 -10.536048 4.3073897 14.50062 23.82894 41.46666 -2.9459062 -13.222721 -5.9086795 -13.482782 -4.575419 -29.101067 -4.537279 -2.2657034 6.698597 31.72347 -10.477728 -3.4878836 0.5200881 25.701984 -9.005977 45.756065 -13.482815 38.39249 -10.154171 -5.758469 -45.503452 7.914007 -4.2253246 23.06163 23.091423	Gly-Aic-Ala-Gly-Cha-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
53356743	4.833225 15.626109 5.690263 -16.058208 5.823061 -22.57491 -3.7242813 13.409242 -5.631362 7.9817605 11.659803 -22.364527 -3.5785408 -1.9180608 -2.284454 -7.918804 -2.1151142 7.6174536 -32.15448 4.8833065 -18.016413 -17.17511 -4.91538 -30.802866 -10.92691 20.543793 3.17224 19.019007 -11.488688 -14.894055 3.6609123 -10.613756 -0.14129561 17.946371 23.399261 12.842835 -12.980649 34.60767 -5.8702903 15.8960285 -12.589676 -19.233889 -4.144913 -5.564974 -24.630312 0.22796904 -5.9701 10.915981 -2.5968387 24.101036 20.438372 7.4971275 17.099466 12.037763 19.92909 -15.843194 3.1917317 2.7672484 -1.7258818 -8.703772 -1.13819 -28.477707 7.3457775 30.945917 10.023839 1.2016724 -0.0012267679 -0.8683761 4.2320886 -7.13638 -0.6743485 -1.1816466 -15.674107 16.119202 -4.5318537 -0.66504884 -9.919802 17.011267 2.2320054 4.5395417 -19.210075 -9.815995 -0.81276095 16.228653 6.0474544 -3.024287 15.300803 8.6642685 30.242777 -13.393334 5.06549 11.4183035 11.743145 -1.6510227 2.2798355 -1.7872092 8.946357 0.95025724 12.09101 16.235748 17.65778 12.794677 -17.93993 -2.7145078 -12.74897 9.968591 3.0227807 7.97201 9.080873 21.62792 -15.4746685 13.466438 -15.007105 -3.5840974 11.417587 -8.010638 -5.5860286 11.002179 18.829224 24.174356 29.132416 10.760176 -26.071024 -2.3009777 10.241697 -37.605606 22.772644 28.47677 -3.7397718 17.72782 24.982512 -10.583556 -14.084398 16.132977 26.543568 -5.6893125 13.610916 3.2658927 36.579243 3.061889 -17.466301 2.3631008 3.505727 12.654213 35.123005 -34.80842 -14.399234 31.262926 -23.930996 4.5292306 14.279474 1.5721774 -20.694323 8.586803 -12.183023 11.356383 23.469757 27.627216 40.015106 -4.5291295 -28.128983 5.394167 -19.099693 -16.166208 18.967054 1.8348542 27.913519 21.20311 -14.583842 15.070518 13.1322155 26.360182 1.0790622 -0.701515 -7.1160297 -1.253144 36.249573 17.819252 -28.479536 -29.740364 -3.2285569 3.2758803 -15.175986 4.284134 17.334993 7.982816 0.43256655 -3.5500402 13.681047 19.190523 9.084754 30.49774 -5.1921525 -0.6400457 -1.1720362 7.621195 1.8726904 16.120775 9.796346 2.3755257 -14.938029 -2.786076 11.720403 13.161003 7.9522967 -16.112444 0.07872937 2.1883862 2.2978568 6.4263954 -5.042925 -3.1231039 7.4045577 -18.20407 -3.2162294 3.290493 -18.378399 -0.67560315 22.873386 -11.872381 -9.56387 8.879177 -10.05587 14.137576 -39.635117 -2.1085541 -15.581442 1.5101087 -12.807957 18.618383 -0.27421832 5.7266526 -13.221687 -6.730669 0.36614215 -0.6008885 29.533796 1.4970756 -14.103618 0.98775935 -3.7394376 -8.579661 6.8512325 -6.5918117 15.167051 8.951167 4.254418 -10.516338 -8.688551 14.742085 14.498899 -0.80304295 -4.4963856 10.038482 6.2100515 -1.5564436 11.333418 -24.17955 -17.970242 -5.1122007 0.391308 -14.060246 -0.22282842 -9.319391 14.469944 -1.9818122 5.5604944 -13.126075 21.303053 -8.846896 -10.721426 -7.392896 1.7780058 2.080823 10.799433 31.66592 -11.419041 -15.820669 18.843454 -5.7957687 -7.7009063 -6.157637 -6.6751714 -5.4676924 25.261444 3.5571527 0.6296058 -3.3651605 18.504858 13.06726 19.142189 0.6892351 22.062485 -3.1975348 7.860254 -23.5206 9.357198 -1.8789102 14.871904 13.431861	Ins-1-P-Cer(t20:0/26:0) is a ceramide phosphoinositol compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with no additional hydroxylation of the very-long-chain fatty acid.
3496	-0.0674314 3.3927195 -0.5605407 -0.9326523 0.7431874 -3.3265846 1.1436652 3.2907465 -0.20211951 1.8045925 1.8818115 -2.617044 -0.29966694 0.5695932 -0.27874276 -1.4602747 1.2739686 -0.11427793 -4.8775034 3.5368507 -2.9131181 -3.704686 -3.599269 -2.6873555 -2.0250158 1.9983659 1.1454923 2.1819663 -1.6536796 -2.2338083 -0.98555243 -0.2789116 1.7176416 2.8564596 1.7695031 2.6624227 0.503093 3.6720648 -0.2246585 1.8527693 -2.9303122 0.55998784 -1.2195485 -0.7952795 -4.2149425 1.345522 1.7332243 -0.53081495 -0.7411424 1.0786854 2.3963485 0.38069588 1.1862737 2.664599 2.5267491 -0.795065 0.9588542 0.38146365 -1.770869 -2.4062972 0.87018305 -1.6989343 3.275384 3.169258 -0.8501684 0.68085104 0.7087316 0.75481725 1.146262 0.37032747 1.6739719 2.091962 -3.919598 1.5991464 0.106965244 -0.5307479 -2.2684276 1.0020144 0.72952664 1.1090531 -1.4352967 -2.8271694 -1.4738028 0.87748027 -0.26912144 -1.5754633 0.8637113 1.6305985 2.725306 -0.7417234 -1.0634862 -0.03099436 1.3569148 1.092552 -0.7600456 0.47337592 2.454923 -1.8490558 1.118227 0.40469778 2.5769508 1.4670968 -3.734294 -1.6863818 -1.1220356 -0.9804763 -0.81910855 0.35519382 1.5701374 2.8179014 -2.8561945 -1.1065607 -1.4471422 -0.25416222 1.6880538 -1.2446353 0.02776882 0.05624439 -0.058013827 2.4767072 2.117032 0.6745756 -4.811643 -0.2641379 0.4380033 -2.331822 3.4857333 2.7661567 -1.2697158 2.7658474 2.3932354 0.90615404 -2.5227005 1.9355683 4.585499 -0.7198867 1.9466476 0.032568052 6.40808 1.9438051 -0.5273254 -0.37050825 0.29708236 2.8226223 4.0988865 -4.8737335 -1.8066112 4.5783253 -3.37741 1.6171381 3.170788 0.003024727 -4.210218 0.19591597 -0.81759673 1.8841279 5.166018 3.4237547 3.5612583 -1.3151118 -3.5728874 0.48146164 -3.9076562 -1.2244058 1.4523915 -2.82615 5.1885223 1.3555961 -2.500892 -0.43373823 0.73609936 1.6645514 3.070745 -0.63791674 -0.41980398 -0.73212016 5.7056017 2.864016 -1.1768101 -1.2873954 0.63544893 -1.5623294 -2.630567 0.57374203 3.0632546 1.4199041 0.5796652 -0.8681901 1.1086653 0.3048637 3.1323633 3.33313 1.2695197 -1.3942959 -1.7509785 2.1958098 2.3736825 0.7895402 -0.58895683 -1.4701481 -3.636036 -1.6059052 2.6195872 2.960296 0.43065664 0.07542071 0.30508763 1.4788022 2.1295934 3.0008137 0.78789127 1.4906579 -0.11969339 -1.1896123 1.5395215 -0.1925118 -2.861292 0.25749943 3.368839 -0.08390616 -1.6679224 0.69377446 -1.6169792 3.0286415 -2.3862402 -1.4171002 -0.9070496 1.6810822 -1.9475821 -0.16408452 -0.6175554 1.0718404 -2.614435 0.031656414 -0.6785378 0.06289651 2.1921396 -0.6202154 -1.3641759 -0.3903464 0.957433 -0.006577421 -1.2033626 -0.039515704 2.6454575 -1.8460884 -0.5381189 -0.66912735 -0.40663627 0.22025988 3.292278 0.8232301 -0.26274297 1.3754799 -0.7024664 -0.32470718 1.8056352 -3.1596546 -0.4496312 -0.28917503 0.6586386 -2.7617848 -0.23876347 -0.28316644 0.7711636 -0.19241747 2.6020427 -0.7310264 1.5488333 -1.9932024 -0.6277015 2.1085405 2.8524506 -0.9286113 3.121361 1.8287088 -1.415756 -2.7995791 -0.6825437 0.4214008 -0.42497104 -1.6116185 -0.931339 -1.0786178 2.5271528 -2.3160298 1.0761272 -0.13152482 1.8250067 -1.0868785 3.1135168 -3.3022325 2.3055868 -1.4949886 -0.21660137 -2.871204 -0.982653 0.88170725 3.4931293 2.3540177	Glyphosate is a phosphonic acid resulting from the formal oxidative coupling of the methyl group of methylphosphonic acid with the amino group of glycine. It is one of the most commonly used herbicdes worldwide, and the only one to target the enzyme 5-enolpyruvyl-3-shikimate phosphate synthase (EPSPS). It has a role as an agrochemical, an EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitor and a herbicide. It is a phosphonic acid and a glycine derivative. It is a conjugate acid of a glyphosate(2-) and a glyphosate(1-).
7355	1.3485242 3.1500006 -0.028162308 -3.4755185 -3.534674 -2.8282924 -2.720782 1.025451 -0.5853358 4.8422427 1.767286 -0.74948233 2.0054731 0.41140246 -0.9360908 -1.0420053 3.6392379 -1.3474102 -3.9231727 1.0540248 -0.8708923 -2.7026186 -3.5262408 -5.3724604 -4.4597235 -2.7353737 2.3713183 7.408716 -1.7225132 -1.5465095 -0.59449947 -1.5893544 -1.5275445 1.8274447 3.794753 0.56937 -0.4256609 5.1223927 0.82515675 1.2276121 0.25070903 2.1623116 1.0376542 -1.107141 -1.4951046 -2.9967306 -1.008427 0.052399606 -0.38913208 3.235101 5.533927 -1.8946735 1.9597831 1.9507968 3.768713 0.10105193 -0.2682245 0.49618232 0.48740318 -0.7701279 -0.65443575 -1.9667876 -0.88111436 5.6863003 -1.4129559 4.167372 1.8670669 -2.747294 4.6261325 2.33358 2.4177372 3.7367015 -4.993308 1.4056139 -2.1624506 -0.3672813 -7.879978 2.8584578 1.1591289 2.1285496 -5.6179357 -1.4050722 -0.7607629 2.4834278 2.686524 -2.3648875 0.03706178 1.3627753 5.9354796 0.043170765 -1.5280454 2.6121676 1.1690907 4.803072 -1.9877222 -1.9106935 3.8216848 -3.7235508 1.0495584 -0.008457113 4.640759 -0.70532686 -3.299846 -2.6574264 -3.9841895 0.104742035 -2.00286 -2.7265148 0.19077888 4.993581 -0.20969808 -1.2979269 -5.0945435 1.439923 -0.25443292 -1.2849666 -0.42850766 1.5278186 2.0051422 2.9292545 0.8384874 0.025128156 0.021948244 -1.9851806 -0.09486325 -5.750951 5.068607 2.5768185 -0.08379668 2.9011717 3.0979815 -1.6603485 -6.3279133 5.4147468 3.9930239 1.8618286 -0.8390077 2.577791 8.687068 2.3715904 -3.345617 -0.76287127 -2.190739 3.5873754 4.765775 -9.70402 -0.59824836 3.1643908 -4.7058525 1.9608842 -1.4633267 1.0379372 -3.3038275 2.6183875 3.0241456 0.7276162 2.6505334 6.0645037 6.1212893 -2.1001744 -6.7400117 1.8681563 -0.7257274 -4.6261773 -1.1997273 -1.4252902 4.3679466 4.5292296 -5.480082 2.6761322 1.4851959 4.06043 0.5935781 1.3178641 -0.53018194 -2.335459 6.749487 5.165025 -1.2739935 -2.9202998 2.0423822 0.5827238 -3.1875796 -0.31064686 2.7072623 -0.1836277 -6.095271 1.054738 1.1190492 1.3506408 3.44003 4.7933917 2.1616766 -1.0436575 -0.34293845 -0.7192942 5.032682 1.5285597 2.2466407 2.4885347 -5.008445 -1.1671268 1.4584872 4.3298326 -1.9044458 -2.4519846 1.9408665 0.38503295 1.7221124 3.1181095 -1.1706146 -0.97120094 -0.24871045 -4.27719 1.3726565 2.2973738 -2.211547 -1.9823394 5.3135133 2.9164102 0.52372414 6.0438647 -3.7342203 3.3977149 -7.3792906 2.2195206 -1.6550987 3.2520964 -2.3558314 2.8196754 0.73898554 1.832899 -0.78896093 -4.6043158 1.8498228 2.9105465 3.0067458 -1.7589171 -3.7908316 -2.3602943 2.3405263 3.169366 1.7550454 -3.6098688 -0.5313959 -1.4861388 -0.22172174 0.14489107 -1.7402846 0.022997301 1.4293652 2.0049055 0.36952397 -0.5251139 0.5425719 0.2625107 1.3361928 -3.6007354 1.1111808 0.10473776 -0.439223 -2.8372061 -1.3490845 -5.691204 -0.19856128 1.4165775 -0.021184534 1.4255936 0.36424324 -2.5646822 -4.2374864 -0.5569842 2.9353857 2.8080258 1.5290277 -0.9876417 -2.4365807 -0.8620323 0.8499327 -0.004087329 -6.157627 0.8559835 -2.8116188 -1.1079367 0.46095365 -1.59532 0.20746683 -2.0550866 2.1687539 1.2108902 4.363221 1.291353 4.041089 0.062433705 1.129236 -4.622537 1.1304123 0.33639687 1.2745093 3.6687422	Ethylene glycol dimethacrylate is the enoate ester that is the 1,2-bis(methacryloyl) derivative of ethylene glycol. It has a role as a cross-linking reagent, a polymerisation monomer and an allergen. It derives from an ethylene glycol and a methacrylic acid.
72551456	-1.6147726 5.6707783 -0.15632516 -4.500675 -2.8654926 -11.038433 -4.5407333 1.2388426 -3.0441551 1.7829064 10.202435 -8.802474 3.4343596 5.2775364 3.5149374 -0.57532 2.1563878 0.50899243 -12.385018 6.983905 -3.9401183 -5.73966 1.3467883 -8.227233 -3.1485565 -0.57845825 2.502286 8.89599 -3.4624648 -4.910348 0.052752376 -3.1976662 1.8964057 5.237797 3.7098272 5.8122454 0.979973 4.1413984 1.3862301 3.790357 -3.196274 2.8329 -1.506185 -5.1275744 -1.683278 -1.5401216 3.7304342 -1.9972621 -1.3578713 4.858854 7.6089425 1.5206124 -0.24932717 3.168254 2.1755629 0.9222618 -2.8795002 0.7163832 -0.42708504 -1.8841664 -2.9762814 -2.9374046 -0.294343 5.627186 -2.9787898 1.6412486 3.5319843 0.8916123 1.8881338 0.6979466 4.3510094 3.2935264 -4.1761966 1.3603187 -4.1188865 -3.5399246 -8.62621 6.544585 4.7022867 8.218344 -2.8605976 -4.8981915 -1.116091 2.2007923 2.146441 -4.66254 -4.8343215 0.19699034 8.385313 -1.6585262 -1.1497526 -4.7896833 1.5766191 3.7450619 0.8971179 1.6628428 2.6798227 -2.0251632 -6.073767 -0.2140864 3.3314066 -3.6432643 -6.014275 -4.2777123 0.26240617 0.5763722 -3.1040373 -3.4562597 0.8191807 1.1763042 -1.9901817 -4.3941326 -5.625474 -1.7158123 4.6779485 -1.5684397 0.17228013 4.4272695 1.886294 4.84743 3.3303335 -0.5192037 -2.9977188 -2.930989 4.9323964 -7.0471063 7.5432196 8.315231 -4.62205 1.1478323 3.2125998 1.00095 -8.842696 2.0230706 7.9779134 2.9503813 -1.8463347 -3.004404 8.6374855 4.0994773 -2.2317643 0.42244574 -1.47992 3.2829745 10.640418 -11.551221 -3.2137914 2.8256876 -2.0006387 1.3840429 3.760644 -2.3944452 -10.09853 2.8885186 1.0143031 3.5625947 5.746288 2.1016982 4.580583 -5.201414 -6.539509 1.4238235 0.4950859 -3.7025006 5.226207 -3.6964304 11.105938 6.2698092 -4.0148954 -1.6142498 0.083617106 5.398545 4.307032 0.845164 0.09254049 -0.5441648 8.978207 4.3973784 -6.1355047 -3.328621 4.4518905 -3.831509 -10.113148 -0.5447554 3.6285532 0.10822755 -6.5377398 0.8265945 0.9976612 1.8872256 5.61975 3.4362965 4.6785393 -2.2997203 -1.7140633 1.6654601 7.069486 -0.82165694 0.81433564 -1.3268299 -1.6263766 -1.7163891 2.760091 3.6402464 0.29023656 -1.8431159 1.5625074 -1.4858785 6.3358436 2.3628812 0.22219732 2.4032996 1.6965294 -1.128063 4.9088492 1.003322 -3.9553459 0.0036938488 4.17873 -1.7901306 1.089916 0.05819995 -7.0656757 2.7496586 -8.007698 0.76407933 0.2605906 3.063023 -2.1368902 0.74994004 4.4322057 9.166079 -2.1130095 -2.6751454 -0.9361856 -1.2899313 -0.37121376 -0.8644109 -4.5788627 -2.8961675 -0.63079286 -1.2141509 -1.0108256 -0.5214392 2.286574 -2.206063 -1.4704986 -1.0256691 -4.1530457 1.7467477 3.827578 5.0420184 0.06335026 2.2376487 -3.0408225 -1.0361278 3.5128577 -4.0752788 0.7858705 -1.6989601 0.22399478 -6.6232114 -3.5511208 -0.3324576 -4.0503316 1.6069809 3.4105744 0.68951356 2.404607 -1.4232864 1.1495 -2.9139946 0.73907584 7.386323 6.5271764 1.2130694 0.8329064 1.4849918 0.8258958 -1.0615857 -7.9392977 -1.3648528 -2.4494493 4.7018213 5.546172 -1.7342156 3.6240435 -0.8157341 4.1985974 1.6621003 4.2602973 -1.2608974 5.7372384 -4.4857807 0.12105432 -5.7719755 -0.27018303 -1.736757 5.185695 4.698283	(2R,3R)-cis-fertaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of cis-ferulic acid with one of the hydroxy groups of L-tartaric acid. It has a role as a metabolite. It derives from a L-tartaric acid and a cis-ferulic acid. It is an enantiomer of a (2S,3S)-cis-fertaric acid.
440917	3.2491488 1.8780234 -2.249388 -2.0624297 -2.3399315 -0.16317515 -3.9178152 0.45765972 -0.3707024 4.6892033 0.7807824 -0.95335644 1.3417985 6.5131645 1.1905644 0.27636787 4.439154 -2.0931623 -1.2374313 2.7382095 -2.4507055 -3.2061667 -5.3471584 -1.8606567 -2.8561516 -0.039982393 1.0371667 6.4701185 0.16630283 -1.5486934 0.124013945 0.79932535 -0.7365671 1.4991021 3.7203434 -0.3776992 0.46131706 2.2662377 -1.8539253 0.12520319 -1.2254885 1.3717115 6.0609307 0.84188145 0.7802157 -2.383818 1.7144507 -2.499476 -0.7624215 2.0676532 3.1675138 -2.6520314 2.3287036 -0.02766543 1.9465694 2.0769491 0.2307462 1.8723297 -0.09828213 0.568447 2.0786433 -1.6627308 -1.7852359 3.7622185 -1.1356049 0.7121429 -0.47750586 0.4083525 1.3848712 -0.23841518 0.7890848 2.7322993 -1.9548696 -1.8824708 1.0365579 -2.1537883 -2.470957 2.482752 3.01507 1.5929134 -2.9079702 -0.5906555 1.0989727 3.0211928 1.798915 -2.7803354 1.7977992 -2.5868492 5.8337674 -1.9401705 -0.48731637 0.7920134 -0.2611955 2.3155298 -1.6004393 1.1059321 -0.2592649 -0.7745509 -1.6860219 -0.4545213 1.4862654 -4.8369193 -3.901193 -0.6521848 1.506677 0.63828313 -3.4356174 -2.9011571 -0.50688225 2.1112478 -1.7932072 0.26192996 -0.005217865 1.1131204 1.2499874 -3.0933487 0.5984831 -0.2920481 2.753828 2.696536 0.80311716 0.8263893 0.5169705 -1.0736063 2.2438269 -4.8229494 3.156915 0.61457986 -1.4919144 3.3942192 2.540922 1.2780148 -5.94029 1.6634142 4.062617 1.1044257 0.933544 1.8603458 4.1296105 3.6328087 -2.659071 -0.5168576 -0.9516919 3.0014734 0.41870922 -4.4781485 -0.5600538 1.3815882 -3.9833677 1.3514258 -2.7967265 -1.2101765 -2.9920375 1.9470351 2.655198 -2.1311195 1.5797725 3.18473 1.7550113 -1.6708478 -2.864821 0.86155546 -2.3422382 -2.6934462 -3.5237703 -1.0219965 0.0021094978 1.3672678 -1.2076994 -0.35951784 -1.2422593 0.35761172 0.7495793 1.3327671 -0.55250996 -1.4034842 -0.13926436 3.4843738 0.489407 1.203204 1.9189069 2.663995 -0.89140135 -0.93718207 2.5721145 -1.3553154 -3.5823762 0.35712057 0.18173559 1.3102291 2.9492853 2.2460063 1.7619306 -1.6886233 -0.70431787 -0.048817426 1.7952343 -0.52237403 1.3247303 1.8498834 1.043704 -1.892827 2.5698826 2.6453223 -0.3298883 0.8624331 1.1717997 -1.08709 0.914668 2.9074688 0.42164624 0.95131063 -1.795805 -1.1422896 0.79885966 1.2247578 -0.03928832 -1.6688553 -0.057180464 -0.58967805 1.9449116 0.6903701 -1.6785364 0.7350233 -1.4190695 -1.6286409 -0.38443923 0.7143856 -0.6455555 1.0782846 -0.46836382 -0.40072957 3.3247917 -3.3130903 2.4180412 2.1651194 0.39614418 0.14503033 0.6590186 -2.9531438 -1.1634924 -0.4591819 -0.91534024 -0.6298144 -2.6437185 -0.46283534 0.51397204 1.6867818 -0.8605097 -2.1015646 -0.10306337 2.2847226 0.8798198 0.5644761 0.21949537 1.9103692 3.030147 -2.4916644 1.4190844 -0.21080653 -3.1463099 0.57751244 -3.037271 -2.182909 -4.9855666 -0.92899394 0.6955033 -0.34925824 1.0466894 0.526729 -2.222244 0.29978275 -0.9658784 3.0028398 0.65098757 -4.890496 -0.24668634 0.5508809 -0.602665 -2.2959828 -5.883565 -0.5279759 -1.5737904 0.5814841 -0.42129418 -4.726109 -3.2615507 -0.3432657 2.070247 1.5573847 0.67415595 -0.2329641 4.026738 0.99368894 -1.9356776 -5.100735 1.2312529 -0.31350785 -0.78647447 2.7087326	(4R)-limonene is an optically active form of limonene having (4R)-configuration. It has a role as a plant metabolite. It is an enantiomer of a (4S)-limonene.
5486728	4.0471377 9.131653 -0.47705472 -4.673153 4.4236164 -7.003827 -12.115672 6.437641 -10.464121 6.000042 12.73798 -11.709643 1.7966949 10.686697 5.786594 -7.482881 3.7059562 4.649993 -13.085243 3.5579817 -5.6902657 -3.1688316 -1.9297119 -9.560719 -0.64008415 2.6151733 -1.0907272 10.879528 -4.7046957 -10.176778 -0.8599872 -4.3078775 1.3018707 3.8606224 4.978409 6.2301025 2.4306173 7.0492496 -0.65814954 1.1063428 -3.1054754 -3.5539687 4.279595 -4.2360864 -4.9130497 1.2013869 6.8696556 -3.394612 0.73828137 0.23900151 8.237365 1.869528 5.276328 4.7104707 -4.2355223 -4.050968 -4.9289784 -6.0987287 -2.750091 -2.3182223 0.079433456 -4.792207 -1.6861099 6.550702 3.1918416 3.5063682 -2.8294268 -2.6393957 -1.4430285 -0.9958124 3.1117587 -4.7552743 -3.0225735 1.3855853 -2.0709968 -2.1046572 -4.816839 12.744145 7.30705 7.8391056 2.32203 -2.3624473 2.543766 6.8716393 -2.3451896 -0.46348304 0.92187977 -3.6837313 13.727891 -5.230666 1.4966074 -2.9042404 3.4663463 -2.6145296 0.38297355 2.330838 -1.3762643 0.521645 -3.5615592 4.9425898 -1.293899 -3.2597086 -6.4737945 1.1075288 -3.0929437 7.8580866 3.5714204 -2.494498 4.5274153 4.9334826 -4.8370175 0.84665626 -9.57195 -6.9420853 6.285512 -2.1746569 -0.2757237 3.7449946 4.0042477 13.286405 9.299267 -0.5536465 -4.374662 0.37959063 9.898446 -16.82157 8.934643 9.331052 1.0595831 6.662212 9.658939 -4.6882343 -9.430086 4.570982 10.982957 3.0768268 0.18869069 -4.896921 5.733165 7.4734955 -4.6999016 3.1790872 4.397091 5.2965317 14.897406 -10.316998 -5.460459 7.8211727 -8.188681 -0.57103664 9.241088 -6.723823 -13.979421 3.6485956 -4.4595375 -1.8480163 1.3170922 4.03077 8.713278 -7.0242248 -3.227296 2.7233999 -5.972697 -6.994472 11.557601 0.22800757 12.10093 9.182836 -3.0168507 0.58346874 3.0134585 6.6178985 4.5947003 1.429844 1.299341 0.43365958 10.217714 0.44427612 -11.091641 -2.9864326 7.238596 1.0507188 -9.417076 -5.4291368 5.5886188 2.6339974 -9.720146 3.5035264 -1.2653682 2.0527513 9.623874 4.556387 -2.0491276 -0.6070291 -2.8884797 -1.2277728 4.077412 1.0941389 2.6526675 1.9607568 2.7378352 -10.280463 0.6451396 3.1205273 1.7437532 -1.6725097 0.88997114 -7.4099216 6.3697534 0.30975938 -4.27141 7.2867985 7.035772 -2.988665 5.0802236 -0.19339946 -1.4143674 -0.31373563 -0.80169094 -4.9880056 2.1378217 -4.675069 -9.234953 -3.7129838 -12.567084 1.1842254 2.133339 -5.8287344 2.867995 -0.030337833 4.9040914 8.908528 5.136014 -3.175848 -1.7176878 -3.021327 0.80023384 0.70424604 -4.18173 -4.375728 -1.4716059 -10.559327 -5.6290326 -0.31770453 0.66718954 2.8240879 6.943888 -0.09643949 -7.7666397 6.4431157 4.872171 9.550875 6.3964148 -0.9019386 -2.0304303 -3.3111215 6.8391147 -3.4541593 -7.148005 -13.672515 3.332308 -6.20263 -7.7597294 0.76093006 -3.460768 1.1654239 -0.12427587 -1.1273175 5.2333856 5.280951 0.79779077 -7.0124884 2.3414903 10.76578 6.960356 2.5276222 1.642293 7.7830343 3.6316507 -3.4312923 -10.762674 -4.328786 -5.9160647 7.0365663 7.6608205 1.5754232 5.170957 -2.3307922 8.114951 5.5544634 4.640018 5.493374 8.480559 -2.9989376 7.089084 -5.820214 2.3629956 2.5109315 3.6479802 5.013817	3,3'-dipentyloxacarbocyanine is the cationic form of a C3 cyanine dye having 3-pentyl-1,3-benzoxazol-2(3H)-yl units at each end. A fluorescent compound that preferentially stains chronic myelogenic leukemia cells. It has a role as a fluorochrome. It is a benzoxazolium ion and a cyanine dye.
11334308	-1.1606075 5.5310836 -1.9891318 -4.6130066 1.1992153 -5.0709014 -6.281132 3.3697515 -3.9229631 2.1907563 5.143805 -4.80214 2.3125675 5.7981663 3.07893 -2.6184204 2.7631288 0.5206882 -7.402382 3.5956376 -3.5193088 -1.938082 0.12273203 -6.3908663 0.45977062 -1.9880607 0.3078165 6.061855 -2.3612614 -4.6111603 -0.2242462 -2.1124582 2.1140604 3.4204955 -0.56341773 5.8617654 1.9783969 3.289377 0.4191485 1.147327 -2.3521976 2.8361619 2.445734 -4.4103737 -2.4749165 -3.4419594 6.343621 -2.436433 -0.96981716 4.4507513 6.4574246 -0.06435397 3.0009725 3.291966 -1.3289436 -2.2765768 -1.1677597 -5.0416307 -4.227247 0.1348236 -0.40687925 -0.008334875 -0.8636273 1.5320783 -1.4084687 2.2957683 -0.5641525 1.0812521 -0.7064987 2.3156786 -0.30252865 2.4702516 -2.3988814 1.5725307 -1.7738906 -0.25917765 -4.4061375 4.4592476 5.2809644 6.7252154 0.8521033 -3.5589733 1.1904893 0.8251862 -0.90746003 -2.0853786 -0.09541032 -2.3634737 6.2763863 -1.8061134 -1.9407766 -3.8871794 0.5730866 2.160275 1.4887928 0.9600986 1.1658413 -0.19430752 -5.6295905 -0.16919564 -2.9418454 -3.12362 -4.6243687 -2.6816328 3.236943 0.9177191 0.64042395 -6.548033 1.8453099 2.0258732 -3.036647 -4.1801376 -4.918611 -1.6712487 5.023832 -2.8978422 4.5995836 2.1249127 -0.46990183 4.127257 1.2343225 -1.2802591 -3.812685 -1.5314282 6.9959726 -6.355529 4.9157586 3.9014983 0.8680147 1.7959244 5.9665694 0.72921467 -6.68738 3.664958 3.4085433 2.5151014 -3.4248202 -3.9453106 2.6302214 5.541113 -1.8895569 -1.2537318 -2.3407025 2.1018271 8.067559 -6.962781 -1.7734251 2.316559 -6.3185 2.2136045 7.7617426 -4.205161 -9.520387 2.6484303 -1.4436456 -0.5699737 2.853015 0.13742928 2.047758 -7.1149874 -3.0335042 -1.9323736 -4.1043763 -2.470806 5.8101935 -2.467742 8.489536 4.9456306 -4.7142744 -2.742343 0.44694588 -0.85018957 5.8164926 0.31060004 3.2462466 -3.3289433 4.581984 1.3807983 -5.605002 -1.4050117 7.8047733 -0.8312691 -3.495547 -0.09301963 3.0130627 0.88642013 -6.184172 2.749646 -1.5877743 0.98815954 5.234656 -2.1515713 -0.6544 -2.9615722 -4.480103 -2.4167206 2.372807 0.40067905 0.3031589 -0.651621 -1.2610027 -7.7197537 0.95941645 3.516343 -0.25662792 1.4729464 1.6545892 -0.585829 6.5534554 3.8710337 -2.2775755 6.2241225 1.9947845 0.6523075 3.616691 1.2746176 -3.8022187 2.9260786 0.58448845 -3.0367343 2.554022 -6.37388 -7.235998 -1.2196171 -7.0619316 1.4779828 6.9705706 -1.4104116 0.8042757 -3.167701 1.6364431 8.933085 -0.15972616 -2.9587364 -1.7086622 1.5174713 -1.5434232 -0.048736632 1.6200553 0.40777555 0.48521185 -2.5399022 -2.0903456 0.054803595 -1.710531 -3.5194595 3.453756 0.22889286 -4.299277 3.0694373 1.6769055 4.556738 4.2132716 -2.397457 -4.337311 -0.15980658 3.2573917 -3.4596097 0.7048296 -5.9019637 -0.69497687 -2.6989236 -5.09848 2.8165846 -5.231642 -0.8794415 -1.6828525 1.5773798 1.0429182 3.8321126 1.8011407 -1.4658532 2.3484056 6.6476593 8.329674 -5.762703 3.22641 4.314091 1.3038597 0.6581559 -7.314764 -6.46291 -4.3043427 6.518731 4.050573 -1.9256 4.9883804 -0.7704793 4.034745 -2.06329 3.0662644 1.2406179 5.934077 -2.9626493 1.579012 -4.393874 1.8901732 0.9192711 -0.6875935 5.100463	Onosmin B is a benzoate ester obtained by the fromal condensation of the carboxy group of onosmin A with methanol. Isolated from Onosma hispida, it exhibits inhibitory activity against lipoxygenase. It has a role as a metabolite and a lipoxygenase inhibitor. It is a secondary amino compound and a benzoate ester. It derives from an onosmin A.
10939153	8.417079 4.436259 -0.69803774 -2.7254791 -6.4120054 -2.0023322 -5.499209 -3.1128626 4.465461 10.416056 12.718699 -9.208041 -4.5805464 15.18962 4.250268 0.55562925 19.337568 -3.2080584 -10.647559 4.777756 -3.6867657 -14.38538 -10.2874155 3.2414658 -12.346006 3.3962066 -2.2056344 19.719858 0.581314 -8.71762 4.9870195 4.2697616 -2.816936 7.1265516 15.409977 -2.8786147 -1.7254446 6.181534 -7.2146196 -1.6844872 -9.187591 5.47701 19.469902 -5.6304727 -2.4880354 -2.509498 1.2895371 -1.6754845 -3.181726 5.6002727 6.835714 -9.551241 5.1905656 -0.9338288 2.2740152 14.067895 -1.7541056 12.394287 -2.4986253 -0.44381464 10.984857 -10.68487 -3.9290454 19.209454 -5.2628236 -6.0170393 3.957306 5.818629 3.6514926 -6.913973 -11.14512 0.036289494 -9.89146 -2.0755806 8.207824 -5.650066 1.8097074 14.526206 4.6632733 5.227668 -4.3896155 -1.1697316 -1.5107888 10.538699 2.2801783 -7.733895 5.3745317 -8.05866 14.581767 -4.381136 7.8859577 -2.4355295 -6.9556513 2.2940578 -2.2383208 7.728188 -1.8108654 5.961932 -7.357464 -4.6304455 2.94709 -15.095494 -7.6292896 3.293756 9.334227 9.243365 -8.865277 -13.469298 -6.581546 12.511383 -10.561082 8.733541 6.3530407 -2.2542388 11.572045 -8.769422 -0.44443172 -4.1134176 7.2118573 11.973685 3.272997 6.839513 -4.9073715 -2.9903135 13.046086 -16.345015 12.724517 2.6339364 -4.8699555 10.998996 -0.34071746 1.7848232 -13.084248 3.475078 11.1464615 6.542369 6.2458405 3.803168 12.541948 9.450237 -8.775981 -0.057510853 2.996052 5.561566 -0.24151081 -7.8773065 -10.030591 7.6412396 -5.9369 -1.9228256 -8.626395 -2.3249564 -7.686751 4.6987185 8.191152 -2.5028312 5.2617006 5.7437177 11.005675 -6.2621465 -5.271438 2.755761 -7.8750057 -4.692789 -18.270918 1.8167653 13.751725 3.088351 -8.27257 -5.94954 2.7043133 8.501448 -0.9991094 1.1069376 -5.6878943 -5.321833 -3.987698 9.237059 -3.4033692 3.3383899 -8.282702 6.6250997 -10.963978 -0.11954255 7.4375706 0.5866185 -6.203694 1.853098 3.5208285 1.6579852 10.106399 5.768078 5.2732873 -9.247704 8.009873 1.246722 10.179856 -3.322139 3.0012867 5.134721 4.8697715 5.8200974 6.3828983 12.448899 6.28772 5.919323 8.852763 -0.5118287 2.5749407 7.668883 0.1993712 -2.8572626 -10.1969 -12.202739 3.1764545 2.2576904 2.4289002 -4.098343 1.157009 5.134145 8.933869 -8.575291 -6.7024355 -1.4891073 2.377374 -13.214181 -4.780937 2.0060627 2.6834137 10.290118 -2.4392197 -0.2711795 5.8799286 -3.5704994 2.0871654 5.021068 4.5263357 0.3676045 -5.1001782 -14.085484 -7.4116354 0.47296068 -8.973286 3.6709595 -9.434709 -3.01565 -2.0902784 9.90586 -5.8914127 -7.930733 1.5243443 1.6953127 -3.9199703 2.4855466 0.44984496 13.455542 6.3677187 -5.6380467 3.3219721 0.3282508 -12.232365 4.1745405 -7.108383 0.09421263 -5.4324307 -8.169308 1.9703983 -1.4498419 7.387486 -3.9418116 0.47086132 -3.200304 -5.2225246 12.365347 10.442554 -0.74322903 -3.919365 2.7996168 -5.311385 -7.7870336 -14.769918 -5.463704 -0.18674672 1.5194013 -2.645683 -8.271992 -18.344654 -0.34838754 14.079175 6.2539253 5.9453855 -3.3345685 18.427692 5.895587 -6.32924 -17.06555 1.6722639 -4.52913 2.5798838 8.214549	Allobetulinol is a triterpenoid that is (18alpha)-19,28-epoxyoleanane substituted by a hydroxy group at position 3. It is a triterpenoid, a cyclic ether and a secondary alcohol. It derives from a hydride of an oleanane.
1986	-0.1686665 2.5566678 -3.1606624 -2.2473102 0.47982392 -2.9872386 -2.614428 1.6295431 -0.34681162 1.8887022 3.44546 -3.0415413 0.56216913 2.2251816 1.798557 -3.3368423 -0.0784732 -1.3231077 -5.6338687 3.250055 -2.773149 -2.2295399 -1.0675538 -2.2655385 -1.8074434 -1.1608988 0.40870646 1.1518986 -2.8316386 -3.057791 -0.4940109 1.5181006 1.4915043 5.517001 0.9527575 2.8893898 -1.0265678 1.6861961 1.7300493 -0.49198765 0.021936089 1.8303888 0.260012 1.6695305 -2.751074 0.40697324 4.323684 -2.746267 -1.8749999 1.7798402 2.057229 0.8648794 2.6993046 3.0832548 0.40034884 2.1448321 -0.56573206 0.12850544 -1.9949199 -2.6978376 1.4504247 -1.110714 1.3810931 1.2172582 -5.076802 1.4453658 1.3190942 1.6018622 -1.1264155 2.3292248 1.8560373 0.577924 -4.6293964 -1.7834396 -3.3262103 -1.2192264 -5.4996505 2.351438 5.4369693 4.6917224 -1.2758186 -2.8873181 -0.50938845 3.5623627 0.601734 0.09094545 -1.2409141 1.9799385 4.8886304 -1.6240572 -3.996509 -2.099894 -2.0189793 3.0379944 -1.134131 1.1090025 4.4160676 -2.972021 -1.2293773 2.070554 0.82852554 -2.3643289 -3.496783 -0.2966709 1.3644866 -1.0753311 -1.3366427 -1.7312608 -0.46283638 3.25817 -5.179539 0.48641044 -3.0052073 -2.6053798 1.713724 -1.1524043 1.7814298 2.4900386 -0.286598 5.9334188 2.3995917 -2.3986175 -3.310684 -2.527804 4.174835 -2.4273477 7.8652554 1.293144 -0.8949657 2.8735158 2.707172 -0.30597752 -4.7718344 4.636003 4.6293054 -1.158767 1.0201178 -2.8095806 4.5473123 4.0955896 -1.6019906 -0.9547111 -0.45139247 1.7763371 5.7352476 -3.1630752 -3.9245744 5.291742 -4.1302 -0.67740536 3.6024125 -1.6274818 -1.0304736 0.18820573 -1.0791888 -1.8160641 2.7106707 1.1754949 1.741191 -3.8206897 -1.4655092 -0.55339557 -5.965252 1.3170075 1.6043141 -4.523165 5.4974346 2.6652477 -1.7536029 -0.9206135 1.3224356 -0.29918122 5.0174394 0.23253852 1.6466627 -0.40713656 5.0500526 3.4919076 -1.2797097 0.091832355 1.086592 0.79860085 -1.2160516 -0.6031373 2.2087967 1.8580389 -1.9934647 2.6067417 0.2632062 -0.43860748 6.850093 1.0504652 2.036527 -1.2045839 -0.40260392 -2.008255 1.1392125 -0.09751029 0.51670164 -1.6784867 -0.22132012 -5.559964 2.1504092 3.033841 -0.6891277 2.2634401 0.63100255 -0.117731474 3.0998998 2.9527094 -1.1567365 3.7201617 2.2798073 4.5564294 3.5847614 3.7825475 -0.7944683 1.8250359 -2.3796213 1.2248745 0.6798188 -3.908775 -3.8779438 0.109293155 -3.5187407 -1.834226 3.7820742 -2.4534461 0.9481989 -0.38412073 -0.58807087 5.161046 -0.54694927 -1.7263336 0.37867308 3.3948965 -0.3285079 0.8425679 -0.09561741 -0.24805474 2.143327 -2.8024893 -2.1854308 -0.63482857 -1.4475431 -0.0990254 5.228902 -0.054797277 -1.4802119 -0.24667548 0.6504804 2.5244615 3.185447 0.13582079 -3.923842 0.8974407 2.5160985 -2.3982773 1.9629256 -3.871096 0.61931366 -2.6674569 -1.894091 2.7550638 -1.0690958 -1.4771702 -0.56441784 3.715363 1.8749193 2.239514 0.1125129 0.4310272 2.5781124 5.5624824 5.1335325 -3.6705883 1.2876179 0.73250103 1.1071706 -0.36750826 -3.1697822 -1.899842 -0.10303445 3.4198756 4.1197276 -3.1973472 3.0766137 0.96955943 2.1646297 -1.2589643 5.8232775 -2.789212 3.0413704 -1.3091098 0.5341373 -4.021929 -0.041848183 3.2108147 1.5609821 0.056903787	Acetazolamide is a sulfonamide, a member of thiadiazoles and a monocarboxylic acid amide. It has a role as a diuretic, an anticonvulsant and an EC 4.2.1.1 (carbonic anhydrase) inhibitor. It is a conjugate acid of an acetazolamide(1-). It derives from a hydride of a 1,3,4-thiadiazole.
11024313	-2.0944595 7.728008 3.6057596 -1.1061242 -0.62641954 -16.215855 0.58905214 -0.53943795 8.737158 2.6619966 -0.6992536 -4.524641 -8.294545 6.109612 3.1709263 -1.1828964 3.752286 -5.760529 -20.010443 9.142937 -5.242405 -11.387005 -8.673472 -4.5944147 -6.924436 2.82081 1.7804066 4.8140388 1.3764652 -4.408169 2.5991974 -2.452407 1.7492468 6.8464413 13.855492 0.28657207 -4.159521 7.920664 0.7222377 -0.061997935 -9.391743 2.0648997 -1.7083838 0.37494177 -2.7838311 -0.034757044 -1.0032892 6.1113954 -1.7370801 16.785946 5.2630653 -2.0106592 7.3358445 0.34787187 10.296773 0.76973695 -2.128386 8.097199 -2.7863657 -1.9425592 2.9191825 -6.6923256 1.604517 5.736587 -4.117406 -1.1883234 4.2952557 3.689121 -1.4582673 -5.6497808 0.39218673 4.5270967 -5.9632683 3.0221283 0.2623195 -4.531336 -11.455199 9.428591 -0.6366263 2.0205803 -6.723188 -5.6865444 -3.128925 1.9914796 4.4021187 -1.913242 8.207193 2.6341577 7.201564 -2.6032987 -0.34519696 -2.167447 -1.052246 1.311557 -0.32991654 -2.5863013 5.5667043 2.8531356 -0.42427832 -2.3940816 7.450693 -0.69363594 -10.646217 -1.2172574 8.184792 3.044574 -0.968755 4.373894 1.4378237 2.2313323 -5.3470535 3.754026 3.577565 -2.3631284 11.722186 -7.5292854 -5.0828695 3.8868713 8.382931 5.8423357 6.777408 3.152683 -10.62958 -2.9811237 3.99783 -14.13483 11.154236 7.3677955 -10.175321 5.44921 -0.13355403 3.336473 -8.875787 11.41558 17.31954 2.7582324 3.943076 -2.2755146 12.299169 9.658902 -6.809504 -0.08835426 4.0614204 3.805775 17.011015 -6.010512 -5.9131947 11.812321 -9.457029 1.613058 7.0385947 3.321282 -8.101237 2.8330216 -0.043174833 5.025026 14.978453 8.125977 14.241011 -3.904187 -12.854901 0.7632878 -6.135344 -0.8623006 4.522712 -1.5707287 22.043716 4.021027 -6.7015405 0.52820235 5.513584 8.3383045 6.207304 -2.8199978 -2.9827406 1.9286832 10.524433 10.14338 -2.8951387 -0.8679925 -8.828288 0.5394094 -8.54812 0.4705578 1.495494 -2.9732914 3.8956788 -5.9014325 3.5985544 -0.106879875 5.2045937 4.95888 1.4091352 5.478129 0.85534215 6.4696417 2.459351 1.5388964 1.6328382 1.1782093 1.883709 -0.16377488 4.949865 9.977809 5.222973 -1.012084 -2.2412028 -0.6350133 -0.15862893 5.9386554 3.1985297 -1.1560595 -6.2334642 -2.391602 -4.281066 6.1928067 -1.6845622 0.93106073 4.561361 -5.583316 -1.5467148 -1.8499393 0.39655495 8.853405 -4.4516187 -8.2169695 -7.110979 2.621276 2.9963005 3.1919472 0.8493335 2.2365272 2.5993605 1.8876714 -1.0435656 -0.5432924 8.881796 0.46336728 -10.83592 -5.427148 -3.492003 -2.3872938 -1.3325558 -1.0727236 8.701874 2.1677516 0.2896936 -5.3089204 -2.1424208 -1.3109629 3.7329867 3.096048 -5.3077707 5.1426697 6.190838 5.7353444 0.5375297 -11.779181 -5.453042 3.8145454 -5.894504 -4.850186 3.05982 0.25466865 1.7586235 -3.1409044 6.1574755 2.9063225 7.3479104 -1.6162703 1.1775008 0.9342031 -1.41921 -0.33477992 12.68403 13.08898 -0.7292535 -5.678658 5.1470866 4.750946 0.94607186 -1.9559898 1.6963226 0.27751863 8.719596 -6.633051 -6.119001 -2.7586672 9.984626 3.0776455 2.660816 -4.9099913 14.534786 -2.3449152 2.6057446 -12.022306 -1.9590764 -3.7693586 6.583301 3.426448	Beta-D-Galf-(1->3)-D-Manp is a glycosylmannose that is D-mannopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactofuranosyl derivative. It derives from a beta-D-galactofuranose and a D-mannopyranose.
72193773	13.729774 26.889229 9.4818125 -17.965887 7.1752114 -29.698366 -11.53138 21.071394 -7.649865 21.797794 32.260136 -23.506311 4.6105914 5.4463882 6.1324925 -16.24982 7.4155245 10.653187 -44.70183 11.487884 -23.941362 -19.526453 -16.273989 -34.508976 -22.647654 19.096561 6.2318106 33.215916 -16.956768 -22.126226 0.12445697 -10.017298 -1.6656187 21.7186 35.790863 18.59252 -0.6503483 37.01451 -2.5304265 14.70845 -11.652425 -18.170254 -6.467742 -10.311509 -30.054676 4.068885 5.059831 3.0186439 -7.3395166 14.081808 34.21732 6.9628515 23.997229 18.81938 23.058125 -17.98655 1.6908475 -1.9878355 -6.7862377 -17.486498 4.1688695 -26.948032 6.827084 32.535053 6.8017387 0.8569461 7.0908594 0.14423853 11.847579 -10.698793 3.9447074 1.4407744 -24.866875 13.847912 -4.509423 6.725893 -20.528988 19.02636 11.387712 8.347137 -17.422832 -10.218472 2.174841 22.31867 5.5401855 -2.765787 12.784559 9.282485 33.287018 -21.105164 0.5640953 7.9712076 19.110365 -2.064426 -9.455092 -3.2584631 14.509982 -1.397272 11.783844 15.004481 17.459446 14.268274 -18.10718 -1.7481908 -16.703772 7.47693 3.2489119 0.054476034 16.287981 33.933643 -25.374441 3.1828527 -27.3971 -8.588364 15.417934 1.2586992 -12.040832 9.678199 24.889442 28.62585 41.29765 0.44818833 -24.766817 0.20894971 23.091148 -51.564243 39.46514 34.88855 -5.465452 34.04301 29.592121 -15.032346 -22.2428 22.32587 34.89573 -5.1018333 16.159298 1.3557471 43.43752 17.396338 -8.187268 -4.2161818 7.98012 22.769032 40.62095 -46.139656 -12.166033 43.041576 -34.633377 1.1685878 15.594518 -0.72303665 -33.578598 5.4628963 -12.371389 9.375773 19.295456 34.43049 44.58715 -12.929187 -28.17952 10.301403 -24.707874 -20.38632 24.53903 -8.032807 29.503366 28.798351 -23.20036 9.856703 9.861224 24.311152 7.6913533 -3.321384 -0.6636878 -5.241264 41.96675 13.572727 -15.326326 -19.917387 2.339534 3.5167546 -13.091649 -3.1342316 22.81394 6.3064837 -7.51509 -4.769874 11.48831 12.927647 15.958968 31.085957 -0.34651056 -4.6832194 -4.9454064 11.547544 8.11612 4.912094 7.559026 2.9082088 -14.381485 -9.240045 15.319419 17.852661 7.2779503 -8.661472 4.138436 -7.7341504 15.202535 9.229175 -6.138845 4.7994 11.9622345 -13.133089 2.699117 4.567007 -7.902103 -0.3921674 24.239729 -7.4953194 -8.745751 5.8381577 -18.290829 12.784777 -44.1586 -3.0838802 -14.893335 -3.8261487 -7.7885113 9.851983 1.957686 15.886638 -10.284976 -13.975032 3.7369552 1.518233 35.199818 -7.552875 -11.648879 -8.298808 3.5672777 -5.3211756 3.2291193 -11.403731 13.797425 8.630777 3.5576153 -7.878 -9.896075 18.153955 24.915695 6.845876 4.365595 3.6601665 2.3115296 0.43492743 17.77241 -28.14238 -18.507908 -13.095711 3.7513032 -15.76566 -6.8702307 -10.437354 13.170111 -2.574071 12.456616 -5.872381 22.917963 -10.238776 -9.84096 0.35760137 13.919978 3.2298148 17.471977 25.724627 -4.4839087 -14.188534 14.571194 -5.1871395 -7.9516244 -2.2780166 -16.093447 -0.4886761 25.385904 3.4786818 2.3858008 -12.23872 17.796965 8.200982 25.194412 4.675875 21.060413 -5.6239696 11.427408 -20.61233 5.042757 9.643453 8.872536 12.35871	(2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA.
121475	1.1545708 1.8106611 -0.95511156 -1.1417919 -3.902686 -3.317371 0.7312135 0.70387876 1.7854891 2.4782987 2.2514868 -2.2360532 -1.363061 1.5710111 1.3717512 -1.5686076 5.045151 -1.6196256 -6.804174 4.0163627 -1.5868042 -7.177629 -4.5274067 -0.69005704 -3.6685965 0.2352506 0.20273474 5.0510755 -0.47481868 -4.9559174 0.4638041 -0.47013435 0.62755334 5.0070963 4.7945595 0.8140961 -0.18380536 2.7105644 -0.060873944 0.01587835 -4.412418 4.215333 6.197314 -1.2981162 -2.604361 -0.6429806 1.0242066 -0.038275883 -1.9066145 2.6945186 4.225644 -1.7111036 2.0885289 1.7511843 2.8629966 4.728185 -0.665012 3.302715 -0.08976493 -0.5759288 3.865971 -3.3830404 -0.69375795 6.559421 -4.060893 0.13679731 3.6709554 1.781324 1.7528131 -1.5063078 -0.98125523 1.4669528 -5.215221 -0.43733117 0.7921255 -1.8478363 -1.724891 4.2485566 0.7022694 2.5304127 -3.5043955 -2.1252956 -0.36111045 3.7755654 2.4671903 -3.8154533 -0.07262574 -1.2540032 3.6456442 -1.0283375 1.8139832 -0.8561519 -1.0632774 1.8754745 -0.6853334 2.366383 1.6752236 -0.49565023 -3.074553 -2.2855256 2.2200494 -3.978284 -3.8121786 -1.092649 2.952911 2.339911 -3.038915 -2.8244224 -2.1942399 4.018331 -2.4593148 2.5201192 0.92448556 -0.7698604 4.039714 -2.5535555 -0.47715494 -0.071768045 3.3133357 3.9596336 -0.089804664 1.7043152 -2.2859306 -0.9781261 3.0313253 -5.312038 4.8426933 2.9938712 -2.461495 3.818822 0.37444445 1.8456998 -6.016285 3.0937417 6.5530176 1.5090723 1.9052644 1.8122197 7.682523 3.839196 -1.2009069 -0.07076364 -0.35268575 1.8630604 3.8756614 -5.2693233 -5.1422143 4.7558084 -2.3480167 -0.2737136 -1.4832492 -0.68147707 -3.2545621 0.7491874 2.2876825 0.60322195 4.4621544 3.073851 3.4604228 -2.2630115 -4.7109747 -0.031867385 -2.372684 -0.696005 -4.363096 -2.5426047 9.237407 3.3928125 -4.899982 -1.23119 1.2921143 2.546978 2.1328847 0.21303995 -1.616718 -0.64246744 3.1255052 4.709816 -1.2124054 0.37525868 -1.7217724 0.46078783 -5.0157003 1.4056151 1.4834559 1.9434601 -3.754246 0.89590687 1.784806 0.85224074 4.969619 3.1165776 1.8388377 -2.5595481 2.0233467 0.67174935 4.459673 0.83923244 2.4989297 0.19537964 -1.0290966 1.1517085 2.133018 6.089497 0.45991245 0.41248453 2.9521222 -0.82212937 1.5517683 3.6063137 0.9925648 0.23691422 -1.9720991 -3.1764688 3.8944929 0.846949 -1.2655369 -1.5579509 1.7788289 2.5013256 2.1877809 -1.8287452 -3.1044374 1.5838594 -2.859244 -2.409559 -1.7396843 2.4026709 -0.76969624 3.6151147 0.8749044 2.1092095 -0.051518623 -0.9457169 0.79526246 1.1325725 2.2393224 1.3984563 -3.5450711 -4.551295 -0.30127078 -0.62962765 -3.4999661 1.5981877 -1.7589202 -3.133385 0.13316867 0.6933006 -3.9498267 -3.5755177 2.8419669 0.4983322 -0.51329607 1.769002 0.31512177 4.256458 2.4919853 -2.3581522 -0.52896035 -0.5725299 -3.068596 -0.99739563 -1.7418722 0.032080263 -1.8347647 -2.4437895 1.6012847 -0.7467618 3.531417 -1.5947344 -1.2515954 0.3119813 -0.22040659 3.5425715 3.8944945 -0.1078783 -1.5703473 0.20289436 -1.3892574 -1.2744622 -3.9195476 -0.6370554 1.7561579 0.71689266 1.6657605 -2.9028811 -4.6004324 0.08183252 4.4415946 1.6226062 4.5615873 -3.776761 7.337961 -0.35170627 -1.290087 -6.8930736 0.90768766 -2.4426215 2.3834052 3.5856395	Cantharidic acid is a monoterpenoid with an epoxy-bridged bicyclic dicarboxylic acid structure, which acts as an inhibitor of protein phosphatases 1 and 2A. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a hepatotoxic agent and an apoptosis inducer. It is a monoterpenoid, a dicarboxylic acid, a bridged compound and an oxabicycloalkane. It derives from a cantharidin.
70697734	-4.8701725 11.400073 -0.33335474 -7.363769 1.2819163 -16.463018 -12.177559 2.5544674 -6.8908 5.970059 13.019954 -11.003464 1.7888963 12.568679 9.38668 -4.0879564 7.252207 1.0692004 -20.527428 10.655739 -8.44744 -9.13211 -2.0999205 -13.884739 -3.0016608 1.7551992 -0.7529198 15.945785 -3.8449585 -10.0860815 0.16707595 -5.5301523 5.5828032 10.289452 1.9937885 8.998827 2.7739308 10.034282 -1.4154694 2.106362 -8.101814 5.8238187 4.7197623 -10.627956 -2.6601048 -11.395358 10.708378 -7.0223794 -1.4766953 8.264765 15.316651 -2.3373134 8.4702635 5.5351553 0.80399704 1.4225572 -6.0962176 -4.7851515 -8.402393 -2.323648 0.72988033 -3.3183906 -3.6048424 10.878352 0.14404474 -2.0336854 1.7846152 0.5807442 -0.9184729 4.7503223 -1.8167005 4.709255 -6.395097 5.8392673 -2.0349288 -3.8228648 -10.790765 14.923955 9.373021 13.733716 0.08089691 -9.487178 0.26874354 3.4079108 -0.15680295 -6.956871 1.5281844 -6.780659 19.512592 -3.604609 -2.1648948 -8.884843 0.77310795 4.2334766 2.8507576 2.820901 2.8044205 0.48092982 -8.604376 -0.35155523 -1.4499557 -8.017135 -12.159801 -4.1914015 7.6460576 6.6822047 0.95408356 -14.494512 2.8778188 9.184707 -7.2896423 -6.4546895 -8.832233 -3.8631759 15.039753 -7.7086964 5.4490895 2.6078544 1.5152589 10.184162 5.090438 -0.9092204 -9.518057 -1.2907387 17.07618 -19.711508 12.639391 9.946751 -3.1974328 7.5344577 10.068099 0.69226646 -16.643513 7.3488092 16.482185 8.192302 -4.1058946 -6.5731053 7.2886877 11.025754 -5.4069977 -0.96017194 -1.8897054 6.683524 19.471043 -16.991154 -5.2529116 4.6937695 -13.263881 3.9299111 16.020605 -7.9114447 -20.07983 7.570121 -3.6188731 3.349558 11.062804 0.9154156 7.3791776 -15.992102 -9.565396 -1.9617913 -6.9446316 -7.0998254 12.026761 -5.132385 23.70815 12.03856 -13.230708 -7.2951875 0.6495942 2.5909922 10.358604 -1.9278772 5.8796644 -9.178831 10.572578 5.757432 -15.718541 -3.0807772 10.903185 1.0319635 -14.397822 -2.393149 8.964125 1.085727 -14.842807 5.6442204 -0.93031794 2.9622505 11.280286 -3.2128727 0.17264147 -4.124504 -7.958106 -3.6312785 11.390317 -0.7786127 1.0542954 0.3521226 0.9358359 -14.814648 4.814679 10.662354 2.0889635 -0.5304203 2.5726087 -0.46703705 10.56508 8.953746 -3.434707 10.397251 2.212899 -6.448842 9.774517 3.7492633 -8.308489 6.739131 2.1056416 -3.8209407 8.667374 -13.587398 -12.164156 -2.2508764 -14.433029 -2.1777148 10.023536 -1.4192424 2.2307558 -2.6447325 4.4869885 17.07786 1.1220862 -6.586025 -3.325775 2.1095154 -3.6629565 1.229483 -1.689481 -3.9174123 1.5575553 -5.4545326 -7.5645795 1.095017 -2.1691115 -6.8467736 6.571178 -2.4871902 -9.878173 3.154718 5.879274 10.249646 7.8658915 -0.35871458 -8.012696 1.9516566 7.258645 -8.876251 0.7976421 -9.836429 -5.999091 -9.052088 -10.161 4.8931284 -9.563383 -4.3640165 -3.086619 3.1487415 3.7888548 4.1375513 3.1895654 -7.3476453 3.9380991 17.313665 20.66268 -7.3102 4.2874384 10.751708 1.7603009 -1.2713139 -19.197962 -13.975409 -13.005518 13.779719 10.540686 -6.0388603 5.6943183 -1.3692275 12.454809 -1.1176082 7.6336555 1.5162704 18.368446 -2.689251 3.2360675 -12.796459 5.1536036 -1.3024038 6.419349 13.828005	Desacetylpyramidaglain D is a flavagline with a cyclopenta[bc]benzopyran skeleton isolated from the leaves of Aglaia forbesii. It exhibits antitubercular and antiviral activity. It has a role as a metabolite, an antitubercular agent and an antiviral agent. It is a member of methoxybenzenes, a member of benzamides, a bridged compound, a flavagline, a tertiary alcohol and a secondary alcohol.
131708309	-29.162523 49.127216 -3.3570302 10.898813 14.05912 -209.35753 13.073282 18.02212 88.22596 38.558983 35.506725 -55.25658 -82.70224 56.214725 81.87773 -58.66817 12.759527 -60.322845 -199.07985 113.0157 -102.051125 -108.87682 -66.054596 -52.912563 -58.21135 -0.6194319 9.436227 59.575863 -44.884098 -26.989029 -17.868542 -1.1183912 13.301744 110.113014 103.31772 34.94231 -47.49198 98.34431 2.4324226 -17.263418 -71.94351 40.772907 11.164503 36.992702 -50.97432 -8.933776 29.152464 8.388305 -34.803234 173.17993 51.674877 19.191914 104.3766 51.807873 86.68552 49.51474 -76.56035 80.27491 -45.663548 -36.0794 62.808735 -53.81713 -4.7329893 38.348694 -96.28964 11.215931 44.830544 39.31716 26.504034 -33.204628 31.29666 1.593091 -56.358665 24.672934 -17.058006 -83.42497 -158.7149 121.93747 44.92751 80.15217 -38.393276 -74.19684 -37.204258 48.313988 34.998936 -37.40698 -7.568494 44.04652 75.79412 -16.951744 -4.6725855 -16.391474 -47.19141 48.971752 -14.277294 -33.490078 117.58489 -28.28444 -7.1242237 -1.9583175 6.2727838 2.8119447 -128.5097 20.337349 71.09294 26.327194 -43.747776 -33.996426 21.54106 32.600937 -134.05724 48.2412 41.089092 -27.700266 92.9535 -47.588173 -13.790516 59.16578 55.030975 117.14085 98.940544 27.264082 -102.35664 -93.48794 88.66258 -129.86678 157.99147 31.21124 -86.259995 66.14915 17.019983 3.792967 -68.25534 140.1369 142.04266 25.809679 81.77463 -49.561687 100.48252 101.90685 -80.84037 -17.84914 19.882486 16.267378 200.50931 -48.858418 -80.34336 126.335686 -66.31593 -0.61060923 91.26457 -19.389395 -1.0254668 -17.87256 1.4577365 59.904835 137.52385 40.83676 133.48813 -16.783932 -124.470276 6.647301 -93.14759 44.44565 38.799416 -36.529877 209.5413 44.249603 -115.97482 -31.911823 98.30998 84.770744 80.913284 -11.483264 -28.033075 25.706125 130.74213 124.42258 -26.899673 -22.082354 -72.501465 80.67532 -89.696556 8.466175 26.389832 20.426798 17.801981 -46.0948 49.143097 0.013132624 72.30029 66.428406 64.770935 77.17022 2.7355855 5.549741 67.78994 11.363361 -2.3330188 -2.2047765 -35.849777 -76.2573 90.555305 133.93864 50.31568 29.180567 -13.449457 22.834463 13.883095 98.40887 -24.375679 -22.035254 -66.8773 -20.18911 0.8044329 59.009117 -10.021063 -38.210453 1.4219153 -51.076458 -57.90939 -15.202303 -50.77009 74.595795 -23.249228 -106.264496 -62.985382 68.725136 49.536533 53.008625 1.4497141 79.41741 21.550554 25.944664 -13.8520155 15.714207 101.48198 -0.9797711 -137.56355 -54.672462 -18.702618 -22.343313 -14.166852 1.3448876 23.939074 14.841066 68.72277 -84.38862 -43.025173 -35.301865 18.552 46.082916 -28.110518 43.77762 -1.3724656 53.41027 13.019904 -117.86274 -30.618053 26.867865 -33.142223 -51.837765 43.504898 6.1227674 3.0980191 -75.67328 42.528202 59.006714 55.867023 18.506271 12.676697 -15.009883 8.50762 62.17239 142.90257 74.42973 -9.801567 -65.84204 83.56301 17.216902 -34.440346 -32.173183 11.034085 52.104607 128.44052 -105.117065 2.6458266 -32.90892 128.42699 33.12055 97.52723 -94.35394 149.51112 -29.065561 10.703 -107.98722 -34.423634 -42.03009 103.9878 32.95936	HP_dp16_0001 is a heparin hexadecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]7-GlcNS6S It is a heparin hexadecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.
126843489	11.529369 25.345745 1.319249 -7.852326 2.3896413 -29.6628 -6.5995827 13.82541 9.195993 19.940214 18.938759 -19.052946 -3.6992416 19.685032 6.7224517 -6.3448696 18.20026 -3.8681037 -40.439777 20.18641 -25.858599 -25.286505 -27.336992 -15.534605 -24.552198 8.908488 5.942098 31.475452 -6.7517724 -18.554852 1.1690369 3.1335087 2.8811653 21.68083 29.097889 5.9298763 2.598714 20.841965 -5.3389745 1.9767381 -17.538239 3.489973 4.9633703 -8.605558 -20.484365 -3.51267 11.044993 -1.1980616 -4.1677527 14.897261 24.075443 -4.9740257 16.536 8.842064 20.485224 2.265603 3.272698 5.35688 -9.867154 -12.950818 10.511034 -17.755571 8.727705 24.864414 -10.011039 -3.9756372 8.948715 7.9472647 7.518765 -0.10344243 -4.66907 11.53477 -25.57144 8.076691 4.387127 -3.1180427 -21.094889 17.174324 9.671721 10.528895 -10.867947 -11.073515 -2.2398343 16.153402 4.027389 -10.307726 16.998407 2.1873918 27.026865 -15.685408 0.119489275 -4.6728487 3.6174505 5.6988006 -9.932601 4.8186765 13.077616 -1.305299 1.4116648 0.31542373 10.52007 -0.097656116 -20.625399 -1.2283044 7.11348 1.7273304 -7.024885 -7.0716257 0.43714464 29.208172 -26.052174 -2.810989 -4.487017 -2.4232244 20.37823 -9.091619 -3.3335228 1.0882819 18.424185 20.213863 19.079891 1.7190738 -28.9638 -2.9567573 17.706856 -30.435118 37.83762 18.112585 -9.873426 28.384605 16.041088 3.7282152 -26.09653 20.77082 34.89456 2.1188076 13.814464 4.829397 33.009884 23.881844 -6.986097 -4.8896513 5.802426 21.02288 26.065216 -23.843872 -13.058776 30.449457 -28.053402 4.1371093 13.10626 -2.1848578 -29.550003 6.0691977 -3.0463493 2.32606 25.513647 23.419027 28.151062 -15.440328 -20.856607 2.1353755 -28.872929 -13.427926 -4.0940375 -14.2123785 38.447727 12.754946 -20.227074 -6.17677 4.5195904 14.297827 13.897499 -4.776312 -1.8007821 -9.682116 23.02509 18.12413 -3.8021648 -0.23054588 -0.27453977 3.3028262 -12.723068 -1.4062698 20.055798 2.2013147 -1.8768024 -5.357115 6.1350503 1.661356 22.092546 17.060644 8.91423 -11.794233 -2.7476146 10.301831 8.449605 -2.6023307 -0.63633364 1.7161753 -3.2374656 -9.364329 18.29673 23.10042 8.318687 9.491777 5.4949675 -4.341951 13.735095 18.815111 5.60946 2.9427705 -6.1510363 -1.4171948 2.2152088 16.042957 -3.91211 4.7109413 10.333601 -1.0468242 1.0037286 -16.616608 -11.237095 9.0757065 -13.931005 -17.791157 -9.843605 2.705366 1.3436358 2.98665 0.22952892 10.687914 -2.7974367 -4.5294795 0.8032959 5.440918 21.22321 -2.3392668 -3.106078 -12.758641 -0.14374617 -1.8948599 -6.630486 -2.6610034 6.5080266 -3.4754875 0.2313537 -4.315417 -5.114757 -7.9738874 17.060545 8.994973 2.757894 4.286287 -2.9117908 16.532406 9.825614 -23.72205 -4.7845345 1.0083914 -9.48189 -7.450749 -8.58118 -0.6530874 0.84188855 -7.716285 10.131432 0.40465882 13.341892 -7.5044103 -1.5619917 4.187331 9.19762 3.0395446 30.677946 4.147205 -4.241233 -15.575148 -3.5001848 -4.5409403 -6.794031 -10.219916 -6.3420033 2.1406918 12.599394 -18.984076 -12.434736 -8.945502 19.012785 -1.9938669 15.167097 -7.2063503 27.531511 -6.040994 -2.1039104 -28.290512 -0.50832945 5.020848 8.250274 11.633429	3-oxodeoxycholoyl-CoA is a choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodeoxycholic acid. It derives from a 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid. It is a conjugate acid of a 3-oxodeoxycholoyl-CoA(4-).
70678684	4.339511 18.210003 7.875284 -15.24654 5.586683 -29.470053 -2.9727583 12.336725 0.08418661 9.064229 11.189872 -22.738255 -7.994068 1.7503327 0.3216914 -9.404755 -0.2551633 3.2152262 -39.76257 9.149768 -19.921457 -22.27376 -9.124516 -30.045765 -14.652921 20.082947 3.8445368 19.764288 -10.03374 -16.55889 3.903909 -11.141782 0.56360936 20.26878 29.235718 11.473588 -13.85475 35.841774 -4.811213 15.07856 -17.217073 -16.516308 -4.5201154 -4.894768 -23.24947 0.8895505 -5.511978 12.893887 -3.3821256 30.274496 22.487055 5.4253697 20.375566 11.039706 25.029074 -14.206125 1.3831345 6.224992 -4.042377 -8.579412 1.1291791 -29.369167 6.559663 29.845346 7.1566167 0.82646465 2.4069552 0.8437733 3.3220813 -10.483391 -0.5235952 1.2640541 -17.823557 16.191387 -4.311054 -3.5387015 -16.495829 20.041508 1.4694157 5.208972 -20.841372 -12.531271 -3.1028275 15.411541 7.808145 -3.4559076 18.389118 9.950945 30.792973 -13.216695 4.383131 10.080326 9.739562 -0.82237065 1.0414548 -3.4881325 12.013081 2.7173219 11.002049 13.199617 20.098299 11.437325 -22.059593 -2.6145437 -7.829056 10.487026 2.4046676 7.5302444 8.971639 21.308405 -17.383276 14.444721 -11.577918 -4.2542605 17.344608 -10.419119 -7.3470993 11.457033 22.081696 25.221384 31.552212 10.769579 -29.156187 -3.5947967 11.975043 -43.433983 27.590591 29.899956 -8.370576 19.574303 22.610098 -8.179919 -17.63865 21.35056 33.1396 -2.4942508 14.914066 1.0454348 39.414185 8.346367 -19.461155 1.8792236 4.878128 13.139262 41.765427 -34.493034 -15.620489 35.332924 -26.804434 5.0619025 16.93036 3.8443365 -22.861094 8.426332 -10.490153 12.899022 28.985958 29.549799 44.433582 -5.7238727 -33.282887 5.9193172 -20.442295 -15.178547 20.155554 0.11855255 37.297096 21.922207 -18.688416 13.913076 15.54249 29.360937 4.109133 -2.342242 -7.990004 -0.6995034 38.04021 21.61916 -26.059525 -28.40818 -7.7974367 4.746094 -18.342556 3.6549602 15.305521 5.04966 2.0902941 -6.545781 14.004135 17.138836 10.615781 30.765509 -4.0799513 2.9173431 -1.4566846 9.41479 2.4372244 15.002042 9.258453 3.0915778 -13.050839 -3.1604905 12.900548 18.299595 9.985674 -14.468403 -1.449708 2.6751184 2.435318 10.070878 -4.049789 -4.6641397 2.7031746 -18.208218 -6.0883455 6.323243 -17.261578 -0.6879754 23.285416 -13.530998 -9.67915 7.2590823 -9.011867 16.68708 -37.59767 -6.7378473 -18.001806 1.9239501 -9.536966 18.627192 -0.16423966 6.5738664 -10.095967 -5.7224708 0.18950197 -0.3135226 32.30674 0.68158305 -18.443209 -1.6444864 -4.554777 -8.667284 6.0897837 -7.432094 18.285183 9.575173 4.6953588 -12.015617 -8.681006 12.4938965 14.450632 0.75374883 -6.846878 11.412343 9.009371 2.5017986 10.322532 -28.132391 -19.158192 -3.0813034 -2.095509 -15.283918 1.7394862 -9.137981 14.660896 -3.7619967 7.540109 -9.315541 23.887918 -9.031707 -9.106653 -6.0843873 2.2512238 2.3036928 17.299305 35.07811 -10.018297 -17.71332 20.410923 -2.0617263 -5.612794 -7.5397243 -5.898628 -4.8917336 28.211338 -0.20532331 -2.2657216 -5.709656 21.798367 13.354474 19.851557 -0.22591826 27.869928 -4.013892 9.731881 -27.500933 6.7153115 -3.0912538 17.025543 14.028517	Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0).
122198220	0.24590155 4.0077577 -0.7824788 -2.7034605 1.2061479 -6.543868 -4.4280524 3.5653865 -1.7476993 2.3524506 5.8279095 -4.453613 0.17259943 3.4272866 2.7747009 -3.5319142 0.30364838 0.7686877 -7.8804073 3.1261883 -5.0787735 -2.2564235 0.15615782 -5.754498 -0.4571319 -2.0484385 -0.63768286 5.516256 -5.1209636 -3.0551348 -1.6100414 -2.3818672 0.28968844 3.7103996 0.7791934 3.2050228 0.05026693 4.451089 -0.76772285 0.12369036 -1.4897358 1.795203 1.4233264 -1.8859729 -2.5410118 -2.0498815 4.7804613 -1.9140296 -1.9978372 4.2717957 5.6817675 1.0357873 3.7398608 3.5881672 -0.6218194 -0.5893603 -3.1853046 -3.2490902 -3.0257745 -0.5361512 0.0962904 -1.3720142 -1.4132738 1.3646065 -1.5489951 2.338045 0.787873 -1.5452397 1.7933106 2.1803298 0.9465822 -0.40100226 -1.3942884 1.7167857 -2.9034667 -1.8554289 -6.2895956 5.6675024 4.3454967 5.2453074 0.5831386 -3.557423 -0.22294389 0.45275185 -1.0132515 -1.6261141 -1.4567292 1.6467159 6.878301 -1.0479039 -0.31191945 -1.774882 -1.7776536 2.2361553 0.56072986 0.2207556 4.8266144 -2.5698435 -1.9418138 1.3861034 -2.7754877 -0.20332053 -4.3982897 -0.5660609 0.17746438 1.0661702 -0.22489285 -5.876449 0.8057789 3.174488 -5.163463 -1.8654423 -2.7217824 -1.4150711 4.245349 0.123128936 2.65234 1.9739467 0.3428114 5.1607594 3.5406382 -1.1683486 -4.34439 -4.075151 4.793052 -5.364854 5.69717 2.9509075 1.3573557 2.614099 4.469117 -1.0659626 -3.8898435 3.7013793 3.0264163 2.9207509 1.1843103 -2.374579 2.7702012 3.9312809 -3.2439494 0.39046344 -1.7519819 0.628408 8.371118 -4.5568285 -1.723723 3.7523665 -2.7688727 1.4644625 5.581716 -2.4224744 -3.5274675 -0.82104146 -0.65300393 1.4738537 3.2192614 0.8107489 3.4437916 -2.8036113 -3.1104321 -0.28419217 -3.7295673 -0.3519325 4.34502 -3.0923615 6.6806383 2.9280076 -5.8332276 -0.62817204 4.262548 2.905251 3.5731616 0.09122486 0.411578 -1.1719792 6.196984 3.6415758 -3.4287143 -2.5512493 2.9386542 3.1397321 -4.818416 -0.23420689 2.2611663 1.681985 -3.1873863 2.2149482 -0.112458125 1.4906456 4.655029 2.5913446 1.2006602 0.99042237 -3.3348236 -3.3895307 4.1533856 1.636332 -0.6660405 -0.44372067 -3.5623398 -7.4401207 2.6548367 4.64216 1.2526201 1.8058722 -0.07445408 0.6897971 3.4620721 4.8764524 -4.156151 1.4696538 0.6474291 -0.6470485 2.609191 1.7235547 -2.151739 -0.68960166 0.43904698 -1.3690209 -0.13598704 -2.5095387 -6.5379705 0.36938608 -5.3430853 -0.9405825 2.6905074 0.8875903 1.292599 -0.7261583 1.7350665 7.0768356 0.38605395 -1.8300805 -1.0652072 0.7876348 2.295897 0.05306819 -2.335656 -0.88150316 1.4925683 -1.9287986 0.010313526 -0.35485056 -0.8810718 -1.2130445 5.133799 -0.4814227 -2.9502814 1.5617915 1.0225706 3.7065308 3.0977821 -1.3357576 -4.0142136 -0.52379745 1.7160447 -3.5962095 0.64863896 -3.7215831 0.7326039 -2.2383022 -1.7453916 -0.054424874 -1.4004775 -1.9483877 -2.2697394 1.6378996 0.78902763 2.7717326 1.2614799 -2.9142826 1.756444 6.908393 7.7621336 -1.2489582 1.5346637 0.09011419 2.5935695 -0.5117781 -5.3489823 -5.0095596 -4.2842364 4.47 5.556949 -2.7014227 5.037554 -2.527519 4.8247786 0.87258655 5.0633507 0.8931208 6.5544753 -2.2347336 2.224316 -3.6797733 0.023224594 -0.3033982 2.8677642 4.241798	Propyl 4-hydroxybenzoate sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of propyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a propyl 4-hydroxybenzoate sulfate.
71464667	-4.2173443 8.992794 -0.85142136 -10.157824 0.018716067 -16.808079 -7.3127127 4.0308146 -9.440771 0.61049104 8.415853 -12.67501 3.8453693 5.889581 2.7214117 -5.3909135 0.84477323 0.45094347 -16.479115 9.9464245 -14.2171335 -6.8416862 -1.9805378 -11.724703 -4.4889064 -0.44036102 3.874587 11.545535 -7.162048 -9.974841 -1.8535877 -7.702068 1.30413 6.756376 4.6022134 7.894948 1.5842406 6.7000484 -2.4773524 11.581451 -2.6037233 -0.042615913 -1.3437194 -5.4368114 -13.071027 -5.434602 7.225875 2.052163 -2.7357974 11.000336 11.921347 4.591073 3.0160491 7.6786027 2.8889308 -4.888061 3.076785 -3.7852695 -7.1215634 -4.342773 -5.3850656 -4.586981 8.41938 7.280549 -8.634483 8.530476 3.233251 4.203109 -1.3379967 1.8159293 -1.9230474 11.997273 -10.518147 -1.9449565 -5.583427 0.47320122 -9.267221 3.4208407 5.937434 17.225752 -5.349849 -2.525978 -1.8889699 8.782208 2.1092174 -4.8684454 5.2480497 1.2172467 12.498861 -0.6726615 -2.3558476 -3.7027988 -3.7776375 4.655583 -0.5659884 5.731689 -1.703329 2.5160375 -15.603157 1.8581383 -1.0173093 -0.2516252 -9.776031 -8.421816 6.099946 -5.630754 0.24368006 -4.7501245 -1.758258 7.9255843 -5.5706477 -15.639428 -12.734043 0.7807828 7.9071774 -6.913682 9.708633 8.866007 4.6874495 13.448535 4.8231606 -1.7714214 -11.098486 1.5353715 13.738633 -14.69896 14.669717 17.128723 1.8928744 4.88365 22.644712 -0.6393219 -16.349144 10.522308 13.736449 -0.23377337 -6.8922777 -10.140879 13.484687 6.8069687 -6.5065994 -4.1313667 0.7486951 11.709674 19.933968 -18.031984 -0.9698591 3.596002 -14.09652 2.7420175 9.211027 -4.4370136 -21.350588 5.838459 -1.8352262 -3.1683445 10.248594 2.7996287 8.581153 -13.345159 -9.243977 2.3137286 -6.567438 -14.965897 7.4747906 -12.091405 18.89637 6.882424 -6.218916 -3.6034763 -8.468862 7.372517 7.22504 0.18993354 1.6333277 -9.149279 15.488473 11.511288 -17.38978 -19.36494 18.389858 -3.3064346 -7.684079 3.420962 13.862424 1.6060553 -11.601283 7.4575696 2.8154159 8.037039 17.309013 6.3975863 1.7455132 -9.301871 -7.3908105 -0.13501942 8.558686 2.7603736 -1.1702505 -4.689151 -1.3927166 -16.384815 5.9846644 5.910357 -1.6950258 -0.6900261 8.305338 1.8802468 13.405465 8.376321 1.0548334 8.123253 2.2168205 -0.39054346 8.674552 6.13092 -11.988619 3.7658443 1.5002366 -3.5457072 1.3437277 -5.0130615 -9.71657 -0.8162375 -20.322409 2.5864532 1.8040088 -0.71276283 -4.6276116 3.3790338 1.9992685 10.357072 -5.263096 -6.007322 2.9403515 1.3245628 3.9229674 -0.67399484 0.22281045 1.469615 4.8413897 -2.9738657 -2.2637937 -3.3297203 3.6055024 -7.2824545 0.42654526 -0.8795756 -9.392842 7.0563297 9.133572 10.509306 0.93228066 3.7059827 -11.264912 0.124142475 11.742431 -8.528463 5.001963 -4.8164787 1.5720829 -7.491835 -9.470482 3.3253574 -4.896966 1.460329 3.6728885 5.8831935 7.6384916 -1.1730902 2.1085584 -3.8431478 1.3927425 14.255093 19.386532 -8.114666 6.018914 7.518291 -3.5943 -5.2716875 -11.583975 -7.0056286 -8.544536 13.509589 12.275804 -4.178537 5.041914 2.1740642 8.918712 -4.2820764 14.715286 2.1952696 12.408396 -10.986718 -1.8282995 -8.373279 0.6737398 1.2693762 4.59122 6.447476	Ile-Leu-Trp-Trp is a tetrapeptide composed of L-isoleucine, L-leucine and two L-tryptophan units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-isoleucine, a L-leucine and a L-tryptophan.
86289362	7.0583715 7.945193 -3.7029667 -1.8987036 -2.627574 0.5769895 -7.499635 1.1372207 -5.8100095 2.894195 5.2566795 -6.016934 -2.1240723 10.784422 -0.3271085 3.03959 10.13489 2.4227905 -3.198746 5.635447 -5.9330626 1.1685433 -5.950829 -4.105387 -2.4659536 2.2643614 0.2801181 10.815105 -1.1739234 -0.084783375 1.9981111 2.4688385 3.0785685 5.658937 5.1877303 -2.7077606 1.3791338 0.3444035 -2.0954063 -2.18609 -5.689154 2.2023323 6.998 -1.3906491 1.0730261 -0.7809818 6.029506 -4.693676 -2.0387952 1.4435924 3.491365 -1.4234095 0.42862877 0.25080645 -2.4151335 4.232582 -1.8608859 0.8765849 -5.6819515 -0.6228889 2.778833 -2.1528323 -2.5260084 5.910617 -0.15292674 -0.03287225 -1.4010278 3.8027508 1.5354872 -1.8809125 -1.8008639 3.4137087 0.13751456 -4.1056886 3.0309238 -4.2846866 -0.88048816 11.95493 8.3900585 5.4749384 -2.4167492 -5.34036 -0.5425999 5.64695 3.7029188 -5.580866 2.0430362 -4.7966056 13.832871 -6.83048 1.2309091 -5.819744 -4.0908484 1.7248352 -3.6138978 8.271266 -4.7434473 -1.7067603 -4.6712313 1.1131074 0.5319577 -10.855837 -8.964567 -1.468367 7.737632 1.7038653 -3.8418784 -4.6983023 -3.494892 5.2798815 -2.802338 -0.6766485 2.4563828 0.4079163 10.493947 -8.663159 1.1277063 -0.9049201 5.290703 7.1877003 -0.61443466 0.6464645 -6.3663716 -0.9740381 8.591582 -7.624424 8.321116 4.1661253 0.19148836 6.6840243 3.844946 2.263449 -12.809069 5.317073 11.0615 2.79445 3.408264 -0.92597055 1.717638 7.2854257 -2.054468 -1.6939602 2.162321 6.9757257 2.1708088 -0.99378 -4.6910815 7.660013 -4.1447396 3.6557374 0.5087197 0.4059544 -7.5232987 0.2706355 -1.7533009 -3.328185 5.250832 1.4044764 1.626069 -6.6185136 -3.500437 -1.3071707 -9.865435 -4.327176 -3.6106842 -7.0005674 8.439089 3.1517916 0.019627437 -4.7203703 -7.2048244 -1.8896371 6.073665 -3.1289346 -0.12150723 -0.9169276 -4.22794 3.4735942 -3.3291032 4.570354 5.012188 0.44344193 -4.8651323 0.1481551 6.22009 -3.2854574 1.3212574 0.08949698 -1.8250265 2.1645484 7.8968606 1.47035 5.154677 -3.7435412 -6.380666 0.6119651 1.8730351 -2.7660906 -1.4636089 1.6544179 8.113018 -4.064676 2.8487978 3.2695482 4.168445 6.356477 0.8824867 -0.50810456 0.8084903 7.2425966 1.4130543 2.4189143 -0.20111272 0.7576393 7.544443 1.5807011 1.9485459 -5.148308 -4.847653 1.2008786 7.9154153 -8.974138 -4.198761 -6.8367734 -2.1195507 -4.070136 1.704057 -5.66533 -0.98034203 -0.26075885 -3.349886 -0.4081362 5.135879 -0.09853749 -0.58401334 3.3956463 -1.5678962 3.33997 3.0703075 -3.422606 -1.3138356 -9.842833 -7.9631314 2.085783 -6.1225843 -1.3575851 4.194541 4.762201 -3.093881 0.49065474 5.403089 4.9095883 6.0700164 1.644735 -4.892579 4.989897 5.943441 -7.3721213 0.82978797 -6.906027 -6.758657 0.6589757 -6.0874486 3.4764092 -11.009167 -2.5409172 -2.6470554 -2.548589 5.1317096 6.78558 0.746727 -1.1879654 -1.9085047 7.046591 9.653049 -7.138068 -2.0629861 -1.3367653 -5.1716995 -5.193854 -10.615801 -8.142238 -6.1047616 3.486896 0.97467285 -8.570518 -2.174125 -3.6176202 5.627176 0.38457847 -0.41434658 -2.4243708 9.160657 -0.56686294 0.55438566 -7.221302 2.1485076 -3.0910625 -2.0105634 5.7666664	(S)-tetrindole hydrochloride is a hydrochloride obtained by combining equimolar amounts of (S)-tetrindole and hydrochloric acid. It contains a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole hydrochloride.
19082472	1.8405211 1.9030857 1.7039831 -6.9628844 1.466638 -3.202672 -1.9451044 4.491293 -5.1084943 3.0566545 3.8419414 -8.8237295 0.47386932 -1.4209276 -1.7794441 -3.7452955 -2.629003 3.2779903 -6.709064 -0.5762783 -5.57911 -2.8690093 -0.5692143 -11.313917 -2.4545813 6.3560553 0.31366012 7.991041 -5.043247 -4.050273 1.5338547 -4.3232937 -1.9286455 4.6480517 6.6514826 4.5815697 -5.4351864 11.179782 -2.781991 5.547574 -1.7093351 -8.35881 -0.6067193 -1.6606791 -8.294325 -0.5145631 -2.2621217 3.341309 0.51834387 6.857767 4.7614923 2.5306065 4.1069045 4.3907814 3.005502 -6.3558273 1.8221201 -0.89680916 0.6478333 -2.944418 -2.6799612 -9.62063 1.750313 11.177739 5.386777 0.4077273 -0.43997708 -0.80615366 1.4865354 -1.9785515 -1.2919297 -1.8310282 -3.8506274 4.642983 -1.8208715 -0.028320255 -0.18321222 6.19692 0.89214003 0.87777936 -5.7264037 -0.17879458 0.07251869 5.617628 2.2356799 -0.5535503 3.7729123 1.6721377 11.3300495 -4.4125824 1.9261233 5.315475 4.3361244 -2.095254 0.9699707 0.0007316172 0.15493245 1.1545177 3.515179 7.020104 4.024182 4.386235 -4.279091 -0.24211906 -6.9691563 4.6807814 1.4571189 3.0870733 2.6767576 7.494016 -4.202806 4.1011615 -6.8500686 -1.7658515 1.4116542 -1.383918 -0.8124218 3.8063428 4.725284 9.02195 9.653832 4.266577 -6.8016944 0.6722873 2.4250352 -11.401013 5.9431224 8.6760025 0.84588647 3.745675 10.4551115 -6.5175962 -4.129666 3.7000318 4.937488 -2.0059001 3.9876003 2.8150294 11.542688 -1.4166543 -7.2221723 1.6097811 -0.15201657 3.7806377 8.44157 -12.531861 -4.8256226 8.660883 -6.6065774 1.8345168 2.2861865 -0.88538826 -6.0533338 3.5047166 -4.007956 2.292785 4.821211 8.676222 11.81898 -0.0031447895 -7.301323 1.3944229 -5.1602974 -7.029961 5.6331754 1.8433903 5.1330223 8.141283 -3.5502946 5.599746 3.122323 8.026681 -1.9209949 0.8459809 -3.2631142 -1.7269458 10.855887 5.113833 -11.437567 -12.568097 0.86489195 1.1940461 -3.73932 1.3000978 6.1841464 3.7169535 -1.2493795 1.154741 4.541874 8.005661 1.7905505 10.904191 -3.621364 -0.24917662 -0.053101078 1.2385051 0.29255623 5.56202 4.4953694 1.9704399 -4.9717245 -0.84619534 3.6908283 4.3321867 1.294433 -7.052464 0.7724029 -0.23505287 0.23091772 0.59680235 -3.1714818 -1.3340036 3.5688884 -7.6401997 -0.64604604 -0.8742674 -5.697088 -0.6934468 6.6765676 -3.506647 -3.3025439 3.6025193 -4.486532 4.022814 -15.351607 1.5815301 -4.621902 0.74021685 -5.0716853 6.6407104 -0.28585154 1.2073767 -4.5057945 -3.5244076 1.5065548 0.13141745 9.15548 0.6104124 -2.9548678 1.2947328 -1.9829651 -2.3844385 3.707351 -2.3460915 3.3386679 4.0645833 1.9523785 -2.9401698 -3.9739213 5.3219714 4.695749 -1.1300132 -0.4537226 2.071175 1.073807 -3.1871936 4.010916 -5.9669633 -6.096497 -2.8154998 0.6551282 -4.2037177 -0.8781551 -3.0377083 5.642351 0.4548742 1.7699833 -5.229263 6.71657 -1.917542 -3.9175274 -4.5192966 0.5399637 1.1829528 1.7368597 8.375887 -2.5590272 -2.955458 6.415469 -4.0247407 -5.1452417 -0.92469054 -2.6062775 -1.4598938 7.8334684 2.6250687 0.44077736 -0.23514907 5.4832125 5.216112 6.6441474 2.9046655 4.742099 -0.9580178 1.9674475 -7.490566 4.4435906 -0.20105782 3.024586 4.857886	16-methyloctadecan-1-ol is a long-chain primary fatty alcohol that is octadecan-1-ol (stearyl alcohol) substituted by a methyl group at position 16. It derives from an octadecan-1-ol.
657181	-0.96653855 18.518465 -2.6379697 -26.739918 2.0420094 -31.317196 -15.242845 10.239793 -17.441572 5.303158 16.631817 -26.108511 4.0465846 2.621164 -0.15034354 -11.380748 3.9497192 0.75060624 -26.803152 16.267496 -27.265665 -10.546073 -12.7197895 -23.425674 -10.686579 3.6236732 11.909961 22.001116 -16.01659 -20.106493 1.3679016 -10.107124 1.2080698 17.41108 11.077901 10.349827 0.9743681 9.407372 -0.3118841 21.867096 -8.905 -2.802706 -2.0841546 -2.7606876 -27.96432 -8.936645 9.02447 2.9239519 -6.9927816 19.880575 20.135792 7.499621 4.498781 12.874851 10.613973 -4.7047133 8.767919 -0.9754412 -12.140035 -6.773079 -3.4501855 -10.161628 18.232145 11.469836 -16.761238 13.923022 11.045739 10.195083 -1.5618902 3.8477497 -0.49301663 20.92329 -22.624104 -2.1127353 -10.885668 -2.9681313 -18.751684 3.54498 12.823465 29.859774 -20.04581 -13.49643 -9.110185 22.757858 12.641707 -12.730434 9.497253 7.5527396 28.624273 -4.447497 -3.6787434 -3.420946 -9.740783 12.463808 -5.018673 8.190205 -2.9034762 -0.634686 -21.75421 6.9759274 2.7913685 -0.37155303 -21.804388 -14.704693 13.12689 -10.726523 -5.7156467 -7.892543 -4.9942904 23.841465 -20.39506 -20.380415 -17.444506 6.675415 16.444757 -14.945423 12.173151 14.739618 11.211009 23.595266 9.958182 -3.7146306 -19.68226 -0.03740739 24.250341 -30.059355 35.80554 34.77666 4.9175763 14.705439 39.15856 1.3118458 -29.223925 25.471592 25.716799 -3.955316 -5.8965807 -10.089546 33.13802 10.5586195 -6.645201 -12.745538 8.835668 24.12936 31.823414 -32.79519 -4.8966737 17.691277 -29.989723 0.87960917 13.909693 -3.0183358 -25.072268 6.996843 -5.3045716 -7.4424677 21.136343 9.739624 20.711653 -20.00445 -26.356346 2.246785 -20.14496 -24.484695 10.768916 -26.252684 40.358128 12.170056 -13.8895855 -6.5907125 -17.060398 13.270298 13.372202 0.5606961 1.367687 -17.360529 28.001877 29.424744 -34.993786 -34.352997 26.652407 -3.5031297 -15.523917 7.951562 24.227869 3.127199 -12.835531 9.432862 7.81093 19.913157 36.407997 18.757608 7.282588 -16.439774 -17.446224 2.412417 12.724603 5.498713 3.3845484 -5.5388784 -3.253129 -29.210815 9.604833 17.528927 -2.2635326 -0.6273564 17.083904 10.619228 19.651768 20.566326 5.1973076 8.674642 5.725385 -2.9580784 13.416449 14.908666 -21.060286 0.6636013 2.7514544 -0.7518797 9.349053 -8.431934 -17.956028 -0.4766965 -31.181719 1.8799645 0.52595526 -3.0586314 -17.925493 9.790603 -3.3125472 8.184477 -16.458231 -9.895005 9.177748 11.1519785 11.089833 1.4482934 2.5929632 3.4058776 12.499458 -5.9928107 -8.380671 -4.981453 5.316286 -13.870132 4.5817986 0.6374141 -14.46172 13.324857 25.791164 16.8817 2.3027656 12.027252 -16.688103 5.901324 25.860336 -17.85736 7.5958614 -9.560614 2.1246462 -16.243937 -15.182377 3.9224584 -5.8356953 -0.3508697 4.451683 15.304672 21.443485 -2.453912 -4.7786155 -2.5241046 4.5012755 23.411936 31.731434 -16.184618 4.0029106 8.597692 -10.887051 -7.554134 -22.929644 -9.897176 -11.692072 16.709322 24.433401 -9.070824 3.0538976 1.2826389 15.00301 -7.9917645 28.115826 -0.975568 22.706577 -14.004992 -4.4279895 -20.924295 5.7782874 -1.0335543 11.435795 12.056121	Leuprolide is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-leucyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the acetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has a role as an antineoplastic agent, a gonadotropin releasing hormone agonist and an anti-estrogen.
135921687	2.4746306 14.627593 -1.5075754 2.6216063 1.9539895 -15.116358 1.525332 8.423665 9.782375 4.42189 5.5457273 -7.543047 -3.2152245 10.893792 1.0857395 -2.4288213 5.8670764 0.31424642 -20.730967 9.924694 -8.240872 -11.089137 -12.370878 -2.3863943 -10.78844 1.2763349 -1.9184232 7.1915455 -2.3690796 -5.6643987 -0.47426084 0.9712718 5.0611343 9.148407 13.65334 2.6486893 1.1122125 6.9919634 -2.4934425 -5.9239106 -4.6889734 5.5350637 -4.4281597 -7.942486 -9.063475 0.9914986 3.7160962 1.1555954 0.8020064 1.5786728 10.101963 -5.444918 5.03419 5.578685 8.19337 -2.6410499 -3.0512035 -1.7943705 -9.251408 -6.7717943 3.8508022 -3.0620759 4.8940287 11.927403 -4.1480737 -0.44883478 2.2578278 5.7954783 3.5233192 -0.5494301 0.6677133 5.16263 -14.675216 2.8573668 2.2710803 -0.28948256 -11.147182 11.254138 4.460385 6.0088162 -1.3373392 -7.4892755 0.006511815 4.1442566 -3.3599596 -1.2617047 10.979137 3.5598917 9.034275 -7.129846 -3.235823 -1.8982286 3.4922094 -0.21889125 -7.5485845 3.6110566 9.170896 -2.9522238 4.4281626 -0.29996184 6.9732943 1.6974396 -12.756861 -1.0643221 6.0178895 -1.1979566 5.4925294 -1.4154865 1.9040079 10.89853 -8.507853 -2.46007 -2.1794474 -2.4475896 15.427321 -2.7570665 -0.8042753 -2.8562503 8.264482 6.519358 8.528495 0.48542452 -20.904062 -0.07975844 7.930311 -11.928765 17.001965 6.343587 -2.5114603 13.451939 4.9218726 2.29508 -13.732165 10.522636 22.503777 1.2384881 11.785282 1.3539829 13.735238 12.754058 0.49550974 -3.8644419 -0.48540246 7.6989694 15.262702 -5.9040303 -4.9460754 16.917244 -12.393007 2.2890437 10.532227 3.3760765 -21.123308 -0.5995204 -3.1409729 4.5753098 16.719173 10.921261 10.032346 -8.5244665 -5.955531 0.14532784 -18.11487 -1.6641289 3.3144617 -8.374729 21.927546 5.7840567 -9.349097 -4.7930555 4.4029045 6.352759 10.114423 -6.729777 -1.8536046 -3.7218564 13.0814905 5.534964 5.671101 5.8903956 -6.3046393 -1.5964904 -5.603019 -3.559934 8.741574 -4.0123496 2.5570118 -1.5928661 2.9719763 -5.860291 9.752017 7.8058553 3.093353 -1.9577136 -3.2604566 6.521748 5.82296 -4.505391 -5.974357 0.060617343 -3.4321284 -7.3472996 9.154474 11.172348 7.81839 5.3794675 1.2376113 -3.6211057 6.83774 8.870069 4.3522906 3.258617 -1.9730799 2.11921 1.5454035 4.6748233 1.6835294 6.6446834 5.4544225 -0.9414468 -3.9163313 -13.705831 -3.0638177 2.8128786 -7.6061707 -10.3712435 -4.1803207 -3.8122504 2.6772723 -3.5631533 -0.46363217 6.6199813 -0.5415091 1.4086279 -4.589981 -1.8352283 9.03767 -3.146651 -2.3450527 -4.6857076 2.4846265 -4.95271 -4.409124 -1.4574783 6.4997864 -3.7236354 -0.46531576 -3.4009147 2.1231992 -1.9729723 7.504658 2.4816742 0.91107696 4.6627574 0.8042736 8.130444 -0.47788444 -13.232281 -2.971392 0.92634135 -4.8381042 -4.832014 -4.5317216 1.0076491 0.8856337 -3.5153658 3.8404899 0.15880506 2.7737074 -1.7634649 1.9291618 4.291521 3.7320526 -5.4813027 12.558534 6.0689754 1.0028503 -8.275125 -0.89810604 0.4238471 1.5874094 -7.8651576 -7.3505964 1.5637445 5.1261616 -11.348671 -2.4306252 -2.5589967 5.9850287 -2.7656384 1.2359599 -8.562245 11.671097 -4.040293 0.5993296 -8.916264 -3.8298311 2.4725366 4.4087124 6.2992396	(8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate is a cyclic purine nucleotide obtained by formation of a bond between positions 3' and 8 of guanosine 5'-triphosphate. It is a conjugate acid of an (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate(4-).
71627266	12.143482 27.598248 8.487109 -13.67008 4.3845587 -29.050182 -11.253537 16.187428 -7.1435537 22.016924 32.678627 -19.709518 4.0634375 8.564285 8.130892 -14.182376 11.307611 7.240267 -42.357323 14.221086 -20.487913 -19.061323 -16.700298 -25.812344 -22.32652 14.355578 6.6234384 29.707315 -13.17149 -21.211353 -1.315324 -9.896592 -2.8766372 18.647373 34.070717 16.867643 3.8802752 29.66779 -0.2538922 12.320297 -10.516244 -12.638433 -6.3011303 -9.321331 -26.130867 5.0876765 8.0658245 1.1710253 -8.366237 11.9016075 32.52273 6.17705 22.34186 17.14781 21.401321 -12.305663 0.37172636 -0.89343584 -8.218397 -16.092329 6.2112093 -22.448336 6.546852 26.101547 1.011138 0.51675594 10.011377 1.8091283 11.08557 -11.325571 6.287202 4.066621 -22.797873 8.760298 -2.7198427 6.818401 -22.091352 16.774963 11.6277 8.689851 -12.400012 -9.8081875 2.0011268 20.530611 5.909671 -3.0117643 9.666574 7.402935 27.095978 -19.014309 -1.2768015 3.4223428 16.87304 -0.60330623 -11.436372 -1.1133188 13.843021 -0.81451744 7.091378 8.657782 14.517529 9.590002 -16.576555 -2.5479925 -13.207845 3.549092 0.092426896 -1.6950423 14.249528 30.17603 -23.426844 -3.0416982 -25.557516 -8.243159 14.038124 4.0782413 -12.648895 9.573759 21.245123 23.13308 36.40159 -3.376716 -18.975079 0.12917401 23.823935 -45.917004 39.121075 31.76444 -8.205669 33.63029 24.179417 -10.725913 -21.948132 21.175846 33.63186 -3.3739877 12.927314 -0.91790164 38.435036 20.457838 -3.192569 -6.225794 8.05416 21.568743 35.811306 -39.316643 -8.417408 37.537586 -30.156797 0.66476476 13.399129 -0.84096384 -33.14062 3.2559352 -8.896437 7.0524983 16.283075 29.343004 38.447952 -14.55763 -25.371407 10.316668 -20.881723 -16.426468 21.226707 -9.904671 26.939135 24.264763 -21.898987 5.8511424 6.394783 19.796171 10.496062 -2.3212354 2.0492942 -3.5635571 36.574677 12.314834 -7.002812 -11.18737 2.40961 3.4149 -11.978035 -3.9877195 20.36192 2.7434018 -8.438532 -5.0893717 8.486483 8.058871 16.175323 24.674517 3.7088206 -4.8377333 -4.489901 11.491834 10.445498 1.7463504 4.3763804 1.6733603 -9.791364 -8.488802 13.573048 15.75539 7.7547398 -3.1379724 3.7927477 -9.30638 16.246412 9.24927 -2.870633 5.958634 10.195451 -8.361077 4.1392465 5.874389 -1.8388361 -2.884802 19.380419 -5.573943 -7.182235 5.42546 -16.79703 10.671641 -35.517635 -3.1109731 -13.965759 -3.2570748 -5.3208427 4.3115215 5.465099 14.77208 -6.909911 -13.759123 5.4586906 2.371052 30.468086 -8.709863 -12.266478 -11.928582 4.734914 -1.8834404 0.44067952 -9.883036 11.358767 5.094611 0.28418517 -4.9485126 -8.152184 15.146954 24.835299 10.189295 4.10848 1.5053874 2.9370358 0.97803605 16.781143 -21.207947 -16.160097 -12.259613 5.249567 -14.215651 -7.4041095 -8.702548 9.681908 -1.7405385 13.85875 -1.3928852 20.011456 -9.419214 -7.2302995 4.15303 14.186636 2.9717572 17.91149 20.697807 -1.6926925 -10.369638 10.427559 -2.5719981 -6.0883183 1.7367765 -13.389881 3.2270217 21.345486 2.5243964 2.1883824 -14.197134 15.539934 4.1637783 21.64184 2.7905414 19.345688 -7.086313 10.2115135 -16.739199 0.83923334 10.2656145 6.168836 9.555442	(10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA.
86289087	-0.83405787 1.48733 1.7277375 -5.08635 1.6813736 -6.428057 -2.5016692 3.4608111 -2.3894987 1.832187 5.500203 -7.5521836 1.8729987 6.546498 -0.012865797 -3.5323796 -5.331229 0.6328137 -8.853831 2.2014303 -7.9387245 -6.2022486 -5.8059807 -5.4334326 -3.5975897 4.7195497 0.23415123 5.092714 -1.6447295 -6.701382 -1.1715193 -5.779792 1.2160063 2.618111 3.8209562 3.4278603 0.13555309 6.537323 2.0889697 6.1644764 -3.2585697 -5.5206413 -2.3905654 -0.6832034 -5.9884653 1.8741094 3.967309 -0.77869177 -1.1732512 1.8371587 6.5819316 -1.7331077 4.3824954 2.202067 4.9760795 -2.9280841 3.3796456 -2.4251368 -4.153155 -1.6176306 -1.9003246 -3.0417147 3.2700133 3.4549165 -2.7859006 4.0203595 0.5880111 -0.8692272 2.037775 -2.3458304 0.16296583 3.9916544 -4.7516823 -1.7558179 -3.499058 1.8157072 -5.661117 -0.4301956 0.6713333 6.8485637 -2.0540137 -2.3587732 0.61709875 3.0774362 0.64493084 -1.9087749 4.2709875 3.8184066 1.1317714 2.5831645 -4.367925 0.67816097 0.83736324 -1.726696 -3.652626 3.4724329 1.2618486 1.2470728 -3.1893902 0.20721515 1.764955 0.26234066 -2.8995147 -3.1658287 -3.2968988 -1.7973409 1.505947 -3.967193 1.2342584 4.58665 -3.1983144 -4.4720435 -5.723062 -0.6860682 6.1005907 1.502925 5.128826 1.4118718 5.1940966 3.8707843 6.8265233 -1.8928694 -6.4973083 -0.1966739 1.797675 -9.234667 9.206563 8.977938 1.3962692 1.2214311 7.267294 -1.5412323 -6.2673616 1.6009871 5.261051 3.7185373 1.4516802 -2.9186904 11.033984 1.2540097 -2.193934 0.3685732 3.8495922 6.95001 7.890643 -6.7285404 2.4185982 3.7801294 -5.5551596 1.751043 2.0755763 1.313068 -13.833792 -1.5288125 -0.732713 0.25808376 5.1320963 3.1212075 5.4658732 -1.7788285 -3.665016 6.6337914 -2.4036303 -8.047279 3.3953667 -8.98056 4.182538 4.5862412 -1.429658 4.0283303 0.31381643 4.4343295 2.2206862 -0.20778461 2.2941363 -2.730254 8.693606 1.9387321 -2.8746436 -8.405289 6.99704 0.20533456 -3.2679734 -4.0094333 6.8993993 -2.7764485 -8.135424 3.8937695 1.3750283 3.509582 12.48481 9.623345 -1.366095 -4.938125 -5.1901917 0.055442244 -2.0321193 1.6571885 1.6200705 -2.37462 -2.693601 -2.3810148 2.4932356 1.4080803 0.08291153 1.7939556 2.5919673 -0.22644529 6.223028 4.25179 -0.8496477 2.251011 0.45587045 1.9242 2.4570758 2.6206667 -3.197844 3.4592514 2.2791824 -0.39164078 1.1364818 -1.543338 -4.80888 -0.66074395 -8.648559 -2.8355842 0.16324107 -3.510637 -1.8048673 0.19985382 -0.06426072 5.5255146 -3.2313838 -4.6575007 5.737907 0.17953828 4.7408895 -0.5415938 0.9321071 2.8896766 3.1032586 -1.0250989 -1.8595876 -2.3380628 3.230906 -3.1223772 -0.26579547 3.1729846 -3.0300303 1.5153348 3.7136567 5.688078 1.8018869 4.5064945 -3.167236 1.0171494 4.555509 -6.700768 1.048791 -3.3580353 2.327447 -3.8991404 -1.3993925 -0.590735 0.6895886 3.9717433 1.90985 -1.0488249 6.036612 0.14152497 -2.771207 1.4132985 4.7680926 7.22682 8.215926 -3.725815 3.9568305 1.200967 -3.9262307 -5.1740046 -2.8074918 -3.4606256 -5.34408 1.7473068 6.143469 -1.4695038 1.9510553 -0.71017 2.7965443 -2.5308602 10.009104 4.436712 3.9571888 -6.4061255 -0.34032768 -5.397353 -3.400921 3.3032665 4.86165 2.0869412	Diphthinate is an amino acid zwitterion that is the conjugate base of cationic diphthine, formed via deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3. It is a conjugate base of a diphthine.
128913	-0.593675 3.2942545 -1.1966851 -2.0084271 -0.40262818 -5.326917 -6.562426 3.7578537 -1.0154266 2.678373 4.6939707 -5.778179 -1.0421202 6.824761 4.3129253 -2.7451055 4.139361 0.05424288 -7.9712 2.9766366 -3.536275 -3.676391 -1.2314723 -3.227287 1.191138 -0.4102919 -1.9200406 5.0659475 -2.3904362 -3.5662608 -0.8471459 -0.6710919 3.1983705 2.0468721 0.8186683 2.3477778 1.220609 2.6658537 0.4353347 -0.35908133 -0.40023535 2.1298938 0.547682 -4.60414 2.5178142 -2.3707821 5.935214 -3.258909 -0.69314826 4.083497 4.9944468 -0.400678 3.530612 2.5701294 -0.81179285 0.2750402 -4.2965035 -4.9302516 -3.3686566 0.906136 -0.75466466 -1.7244548 -1.4916661 0.9181634 -1.2832898 1.2869945 0.967449 1.6599071 0.76770186 2.1415846 0.42086646 -0.513557 0.0071308836 1.26811 -2.31594 -1.9591963 -4.4454618 7.285457 3.9312246 5.2155895 1.0764036 -3.0922701 2.259088 -0.3017494 0.07635018 0.23791587 0.5503746 -0.37402478 5.3359017 -2.778951 -1.5592766 -5.241494 -1.1492524 0.050066963 1.1272396 -0.29065382 0.13521123 0.9280447 -2.6208308 -0.13960421 -4.2283454 -5.188821 -3.7584386 -1.7224469 3.6493323 0.8227968 1.2449466 -4.538076 2.293345 -1.5106099 -2.8366883 -0.78813386 -2.7725348 -0.7772627 5.84172 -3.1153169 0.70955616 -0.5897809 1.9744415 5.7527328 2.7812605 -1.0011241 -3.2681499 -2.2639158 5.511439 -4.9316154 3.1671255 4.139985 -1.6509124 1.684755 2.9027753 1.5660112 -3.192521 2.2655616 6.523361 2.545652 -1.6534371 -4.1035357 -0.8009787 5.607782 -1.9791182 -2.2354715 -0.48122182 4.971628 7.0677896 -2.7511034 0.79323035 0.93269414 -5.3578043 -1.0062813 6.522144 -2.1625893 -8.537299 1.202289 -1.8187659 -0.53711903 2.6421735 0.07935401 0.12571855 -6.1639953 -0.5404294 -0.18665546 -1.7938237 -3.318789 6.6089935 -1.7883918 6.554175 3.050876 -2.7564375 -3.19417 -0.17222387 -0.11270723 4.580365 -1.5632564 1.0322465 -1.556013 3.118032 0.36871707 -2.801245 2.0037372 3.9193735 -1.1229178 -5.539447 -1.8907654 1.1749201 0.26501688 -3.721293 2.4109843 -0.84663725 -0.49220055 4.9275937 -3.4781315 -0.47686517 1.2227697 -3.9288044 -2.3794346 3.4792633 0.053432796 -2.825971 -1.7315965 -0.5475032 -6.507671 0.10715979 3.5703871 -0.6707533 1.120038 -0.4494622 -1.1954802 3.6846077 2.2943313 -1.4865316 4.134247 0.89163715 0.067947775 3.260521 2.372411 -0.31847817 3.0528948 -2.5632002 -2.302403 1.0651755 -7.091138 -4.972093 -4.3424706 -3.4170556 0.24330741 6.8598723 -2.5492659 1.9628944 -3.2105906 1.7446193 6.5771627 3.5032628 -1.898764 -3.6862895 -1.0021819 -1.8550162 2.2354667 1.0214915 -2.1644263 1.2079422 -5.1756124 -4.804488 0.04752852 -0.08239655 -1.4998487 2.9893806 1.0567575 -4.3849564 0.7646451 1.8289473 3.6854572 3.2505972 -1.606987 -3.6346962 0.5005358 2.4031453 -2.3322005 0.60544574 -6.4864364 -0.36382475 -2.4874725 -1.9466431 5.647281 -5.908161 -0.060094975 -4.074149 -0.20165157 -0.39488643 5.2646117 2.1386747 -2.3032186 0.42600903 5.638271 8.646392 -1.8902974 2.487722 4.3170123 0.36670038 0.095471404 -6.5819206 -4.470774 -2.4386673 6.0309834 2.4787776 -2.6903284 1.9224926 -0.32552868 6.0213895 0.8638141 0.43124747 1.6334229 5.4515953 -1.3697997 2.222982 -2.846018 1.1657492 -0.67337275 -0.3110082 3.9694674	Furanochromone is a chromone that consists of a furo[3,2-g]chromen-5-one skeleton and its substituted derivatives thereof. (The diagram shows the basic unsubstituted skeleton.) It is a member of chromones, an organic heterotricyclic compound and an oxacycle.
53355696	1.7693555 8.653454 -3.5469015 -4.631175 -5.014419 -9.656179 -9.155753 1.5936757 2.3021514 9.005228 8.5850115 -6.03837 0.16341439 15.147907 6.3365097 -1.4668393 11.731096 -2.8677707 -16.202219 7.7338467 -3.8591163 -13.80808 -6.40469 -3.0438576 -6.217583 0.23080459 2.4258509 14.386968 -0.93153036 -9.931479 0.23866113 -2.9142132 -0.5274559 6.474454 10.838494 2.1531413 1.4512184 7.4168277 -5.6595235 -0.41478404 -6.027814 6.993721 10.987428 -6.7473617 -1.7960591 -5.508265 3.0613403 -2.018914 -1.5810628 7.960391 11.083491 -5.99255 5.8310018 -0.3848145 3.2452803 4.4072123 -6.3890433 2.9451752 -3.6410058 0.92626363 5.771967 -2.473237 -4.8853145 10.60352 -5.324629 0.9512339 2.0534241 6.632905 0.5060208 -4.1970224 -1.815311 4.4157906 -10.155444 -0.42969853 1.1362538 -4.8365393 -8.268826 11.155572 7.1550274 11.534418 -1.9316058 -2.1269646 2.4832501 6.410212 -0.8553051 -5.4459805 2.8253794 -6.455123 12.615225 -5.4416533 -0.040460054 -2.4844239 0.17642011 2.5572882 -2.963239 2.7961001 2.7239342 3.6305122 -9.765358 -3.2764113 2.6844597 -10.747038 -10.236554 -0.14710659 8.253979 3.9128706 -1.4080999 -10.725126 -1.2684768 3.8886929 -6.1929326 0.9396824 -2.3622704 -5.0080514 11.602779 -6.690243 3.2196996 2.5879085 4.7791195 9.4170475 4.4710326 -0.36173832 -4.3933806 -2.93241 11.03408 -16.388939 11.801076 4.6716204 -4.0862117 7.531051 6.3565235 1.9480293 -13.246688 4.624275 14.5042515 6.8411365 1.9481298 -3.1400776 8.841231 13.294757 -3.970388 0.7548884 -2.8315587 2.2463455 10.865161 -11.425024 -6.438775 5.568053 -9.27546 -0.19316536 3.509453 -4.9666514 -16.039902 4.230254 2.2057092 -1.2304286 7.364733 3.939003 7.098726 -9.386591 -6.6251216 2.9429529 -4.456465 -3.1294448 -0.5351687 -0.439438 14.82382 6.7988462 -11.3176775 -5.4269614 2.4476542 7.9352274 5.2608643 2.2408042 -1.6711293 -4.8292646 4.0118513 6.790227 -3.5209203 1.9260031 0.7717066 2.447888 -11.815381 -3.6436737 2.4798348 -3.9532528 -11.830518 3.7981424 -0.018411279 -0.074728854 9.533195 3.7482784 2.1476235 -2.1472144 2.6103342 -0.21794344 9.248716 -2.637062 2.0131958 4.316993 2.0646057 -7.242384 4.0845475 9.738097 2.7969766 1.9070431 4.708802 -4.336013 8.557994 6.3178077 1.3811176 4.5760646 -1.2754426 -5.9427366 2.3628376 2.1515465 -1.1282548 1.2133446 0.74796677 -3.651445 3.0254216 -6.6042395 -7.311163 1.2110287 -5.741597 -5.801447 -0.51335573 0.9791998 3.3352146 1.3359323 4.542695 8.920381 6.0610933 -4.8504286 -2.255933 -0.04519085 0.9764788 -2.0760055 -5.0329413 -8.761142 -4.5544777 -1.7547451 -5.0514817 1.3489531 -2.3659403 -3.1786215 -0.96246386 2.2985551 -4.992491 -4.974241 2.454244 6.776524 -2.4270444 2.417823 -0.5340682 4.41734 5.731739 -5.104143 1.8451626 -1.0287641 -7.365099 -2.0651715 -9.027411 -1.8847281 -8.067674 -2.3147998 2.824171 1.038185 1.225423 -0.67980367 2.618707 -4.481202 -2.1566541 10.111153 6.390932 -3.6340187 1.3306935 7.4101906 1.6766782 -2.3928425 -13.374219 -4.4503803 -2.9961874 7.324657 2.510434 -7.0349813 -4.0768256 -0.25335386 8.071464 5.4963956 0.46103346 -1.6024919 14.093663 0.85204005 -2.3229809 -12.86617 4.7715855 -1.9359788 1.2779293 7.901056	(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-cinnamoyloxylathyra-6,12-diene-5,15-diol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a cinnamate ester and a tertiary alpha-hydroxy ketone.
5460124	1.076517 2.0306687 -0.21903953 -8.852294 -3.1897726 -7.04546 -0.8978484 3.421063 -4.47526 2.2655103 3.3682191 -12.791916 0.26099688 1.7921517 -2.5947587 -3.8583794 -4.3004975 -1.7150489 -6.658848 1.6992692 -9.7856455 -5.272108 -4.2160535 -9.410439 -5.0718026 3.8026774 2.303048 9.978228 -4.6114154 -5.3980746 0.39985633 -5.103881 -3.8967867 6.1101522 8.247758 5.282189 -3.9358952 4.741585 -4.8182454 7.1857033 -0.3566666 -5.8918905 -1.9508795 -3.314298 -9.150267 -0.68958 -0.5145149 2.8222122 -0.4714243 7.3550186 5.7888684 0.9715673 2.0899932 4.4545956 4.355039 -3.2136524 3.8112953 -0.2657256 -0.4389333 -2.9726424 -3.102744 -9.82851 4.986401 10.829865 0.57140625 3.1153603 4.5476975 1.206234 0.87745124 -1.8747612 -0.110598944 4.344578 -7.9622507 0.8128035 -4.3336167 -0.7537013 -4.001928 5.01677 1.5694132 5.291242 -6.418356 0.81861556 -1.1861727 5.328517 2.7859054 -4.695522 4.095619 2.857334 11.720501 -1.7279496 -1.1352834 1.1089017 0.9011326 -1.1092552 -0.79212976 5.52794 -1.4971453 2.4526615 -1.7371088 4.6582837 3.3522754 2.7313797 -3.948022 -3.0474286 -3.9921477 1.1363958 -4.139937 2.463502 -0.87410307 6.7553678 -4.674302 -3.3007812 -8.231542 0.25877497 0.7106257 -1.6734087 0.695932 4.0573807 4.5327744 8.129335 6.9806843 3.9261427 -4.63413 1.861531 -0.55343586 -8.836645 8.233501 11.726912 -1.9472604 0.027570143 12.203282 -3.8383682 -6.82507 2.8731432 3.1924272 -2.5213826 -0.43331987 2.8296385 13.3122425 -3.4841962 -6.22462 -0.3141006 -0.9875817 5.9061074 6.401854 -13.106251 -1.8965282 3.7867594 -3.86108 0.5247965 -2.0364847 -2.0427887 -9.714952 4.78069 1.473659 -2.3850734 3.7133033 6.2998095 7.1892104 -0.016694173 -5.99785 2.738954 -1.9119279 -8.971865 1.2541403 -1.6463393 5.632572 4.952136 -3.956801 2.2708237 -0.56323147 9.5534525 -2.636208 2.0907419 -3.642232 -5.2227263 9.053284 8.257124 -10.775511 -15.515694 4.5843 0.84784204 -3.6284008 3.0534658 5.7288346 3.1821606 -2.741589 3.9414575 4.4737988 9.785693 3.593677 11.220166 -2.4808176 -4.571874 -0.311413 -0.6444744 1.3970072 4.4299426 2.29093 0.33224878 -3.2280765 1.8195825 3.7385814 5.685629 0.54049313 -4.7842026 2.620608 0.20968425 4.0374174 1.7708768 0.032058865 -3.3626032 -1.8847647 -3.1466882 -1.5538404 1.1771048 -4.3463225 0.44209486 5.346716 -1.4201181 -2.5321293 1.145415 -4.022712 2.4240546 -14.358709 0.6634128 -3.5719128 2.6307414 -6.249208 7.040943 2.0511427 3.2129443 -5.2541537 -4.681424 6.880411 -2.1666424 6.479616 -1.5625535 -1.4093324 -0.8849153 -2.9654415 2.1569967 3.1967907 -2.285187 4.680825 1.5605594 -2.0859234 -1.9058232 -4.712567 1.3773243 5.0666714 1.1193999 0.01752301 4.772377 -1.4224683 -2.1027842 3.9918222 -2.394777 -1.6401203 2.2517285 1.9694601 -2.6463413 -1.5341142 0.17337212 4.2780113 4.9900403 2.8631465 -0.82282025 5.650001 -3.4749572 -0.79376435 -5.302643 -0.43479294 2.1547718 7.4235673 3.1859224 2.4004264 0.710844 1.7470914 -3.6893642 -6.667604 1.2833625 -2.9664257 1.9527283 8.47707 1.4669092 -3.0629842 -0.04138107 4.696145 2.7495468 8.467441 3.7674663 6.0221634 -7.367743 -3.479162 -10.726291 -0.49514735 0.6833362 2.640935 3.48416	(2S)-2-hydroxyphytanate is conjugate base of (2S)-2-hydroxyphytanic acid. It is a (2S)-2-hydroxy monocarboxylic acid anion, an isoprenoid and a long-chain fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a (2S)-2-hydroxyphytanic acid.
25227612	-0.9670398 2.30465 -2.8003454 -1.1818142 -1.5263957 -7.092778 -6.7499595 2.1871693 0.7183641 2.5229197 8.8054285 -9.193816 -1.221865 15.296629 8.972605 -1.9795268 8.67629 0.8359692 -13.181258 4.3465347 -3.8026528 -8.952307 -1.8043262 -2.3969207 -0.18905397 0.17626011 -2.9585361 11.927449 -0.96292615 -4.247081 1.5401047 -2.3968315 4.8844657 4.8914704 2.8827486 3.7300944 0.041404925 3.855803 0.5009864 -5.638402 -0.7984569 2.896001 2.177178 -10.901885 4.2285776 -4.9957943 7.976107 -5.7053747 3.175277 6.505509 6.793703 -3.3231483 6.5870037 6.0554132 -1.6715437 4.978199 -7.34513 -3.6479466 -3.804737 -2.4181218 2.0923092 -4.3986115 -4.7762175 4.083894 -0.15995976 -3.2958627 3.7767682 3.400909 -0.63695496 3.7471945 0.36875406 -3.7297504 -2.265491 0.081187814 -0.12144946 -4.3566465 -5.0742674 13.650008 9.094362 8.04476 1.1815027 -4.302892 0.004874438 2.1181161 1.9803708 -3.0791132 -0.050745577 -6.2473035 12.019902 -3.591194 -0.093378335 -6.3998156 -0.60292447 -3.1898618 2.4058564 3.662909 0.84776825 2.3621974 -4.637373 -1.7252395 -1.272591 -10.880117 -7.6812754 -3.0054245 6.363655 4.778689 0.75787324 -6.6319985 2.8959033 0.85397345 -5.7760644 -0.61687076 -3.6810455 -0.25884938 9.609782 -3.8936818 0.26877713 -2.877147 5.2452154 8.439519 5.5093346 0.68780994 -4.1286225 -0.54998374 10.933059 -10.617155 7.1441073 5.2952676 -5.5630918 5.382186 2.8719254 1.7157841 -9.394506 1.2780707 12.345792 7.5082297 -2.2311854 -2.7089937 2.8805637 9.688363 -4.440851 -2.1555607 -2.099723 5.6323743 8.42468 -7.5111756 -2.4396734 -0.55785954 -7.3102527 -1.3143777 5.5673394 -4.7351947 -15.145221 3.7040417 -2.4682782 1.2874584 6.0813084 1.0096854 0.61478174 -7.8349185 -2.40283 1.2044476 -0.80785275 -5.671786 7.799215 -1.9547399 10.593305 6.2962146 -5.2423077 -5.7290454 0.8132907 5.8781204 5.700945 -2.3951159 0.77599615 -2.5090098 2.6881862 1.5522616 -4.0136566 3.8070633 3.3732579 0.01986242 -9.530592 -5.3149877 4.0209107 -1.060228 -9.928244 6.2210155 1.4479141 2.229337 5.265882 -2.0447893 0.01576583 0.26902822 -4.216039 -3.3334408 7.015169 -2.9544864 -1.2252283 -0.589468 2.449708 -7.1203136 2.427496 4.201603 -0.58721834 1.0124806 -0.022476155 -3.0276227 4.7273765 1.3695409 -4.029218 7.494193 0.3163097 -4.0133233 5.3831778 0.9208323 -0.31012884 5.024507 -2.275954 -2.1221123 5.2284417 -10.793501 -6.1326017 -4.044824 -4.3320036 -2.9882646 8.445954 -3.7391648 5.335266 -3.8412216 5.731205 9.626184 5.7948866 -4.0260034 -1.9692507 -0.05541695 -2.1654735 0.9157181 -1.830333 -6.7908907 0.44675142 -6.7459393 -7.948896 1.3742301 -0.88897157 -2.707599 4.6093726 1.1073134 -6.011992 -1.1409826 1.0760416 6.8434315 6.597637 0.33376485 -3.6308713 0.3064965 4.1188235 -4.918436 1.796617 -8.719473 -1.905443 -4.741412 -5.977039 5.794272 -8.824715 -1.0544664 -1.963963 0.18869363 1.3370547 4.5723042 5.1362476 -5.2096252 -0.91157526 12.203156 12.083306 -4.0451665 4.6920733 8.362273 1.1145315 -2.4390264 -13.448756 -6.5760126 -7.2931514 9.776492 6.1497884 -5.155495 0.0035824776 0.9291267 8.90273 2.2558923 2.0033145 2.134884 10.27408 -2.7532234 1.6593081 -6.259298 2.9050298 -2.3469183 2.1280758 6.587717	Lespeflorin H2 is a member of the class of coumestans that is 9,10-dihydro-6H-[1]benzofuro[3,2-c]chromene substituted by a methoxy group at position 3, a hydroxy group at position 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 9 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of phenols, an aromatic ether and a member of coumestans.
10351	0.35866573 3.1503885 -0.7111225 -0.8430663 -0.1337034 -2.3519456 -3.0057926 1.629784 -2.1632302 2.2125304 3.2090619 -1.9664084 0.7138047 2.2645333 1.4348752 -1.5004282 2.434169 0.44228527 -3.4989827 1.3625921 -1.342671 -2.0214238 -1.4310129 -1.3919691 -1.3977407 -0.34994787 0.48845276 3.3350344 -0.86666775 -1.9598016 -0.0736263 -0.3145383 0.7927616 0.9672689 2.1208272 1.9982169 2.1117165 1.1390823 -0.5235511 0.08434585 -0.3985929 0.24515155 1.4955574 -1.5891794 0.45523763 -1.0289129 2.7369277 -2.030849 -0.99690825 0.89302874 2.827287 0.19276112 1.999078 0.38136756 -0.29135472 0.60718286 -2.4875681 -1.6913328 -1.136001 0.74247456 0.62421346 -0.6272452 -0.5344466 1.5503592 -0.32200652 1.3327298 0.75434387 0.46001986 1.461997 -1.3555789 -0.23696752 0.4010146 -0.3016591 0.71020645 -0.9262939 -0.39599925 -2.3888755 3.3520143 1.8031955 2.7099996 0.6149935 -1.7673984 1.2218032 -0.34347144 -0.6675528 -0.3495266 -0.040795386 -1.1220795 2.2609222 -1.0784473 -1.0227538 -1.718805 0.645138 0.26596856 -0.3653118 -0.14573361 0.6988372 0.3598873 -1.3546442 -0.7564838 -1.0295577 -2.3891118 -1.9336729 -1.4089648 1.1935645 0.989029 0.2905094 -2.61649 2.0486064 -1.0696709 -1.595002 -0.6850148 -2.1424577 -1.4371401 2.147247 -1.3863257 0.45070416 0.38392285 0.4738824 2.6982293 1.3872113 -0.5233883 -0.6974265 -0.980618 2.751707 -3.4376445 1.8611352 1.2016066 -0.063800514 0.6404749 0.77306354 0.36279234 -1.5943043 0.93844223 1.6285528 0.9976812 -0.20100796 -2.8388247 0.23652321 2.6464918 0.035347577 0.17712948 0.036474034 1.4793643 2.6790075 -2.381308 0.012012303 1.0858115 -2.5360014 -0.72445416 2.5682993 -0.9804891 -3.811615 0.03634636 0.74137664 -0.33500817 0.81635857 -0.22790393 1.1718572 -2.638287 -0.77845097 1.2136505 0.16505176 -1.2126534 2.0527368 0.6633315 2.569216 1.4932029 -1.5935699 -1.7682737 -0.26311016 0.6322425 1.856928 -0.7271143 -0.18091202 -1.2675799 0.92491704 0.015984617 -1.1267914 0.42792264 1.4709857 -0.683094 -3.0970688 -1.2278639 0.09648605 -0.41738257 -1.7032679 -0.045221053 -0.33410886 -0.89304346 2.0187132 -1.2147107 0.7793896 0.60619164 -0.61826223 -0.4849589 2.7259152 -0.3532612 -0.25127548 0.33124813 -0.86204994 -2.5410175 0.6141288 2.0853593 0.5778615 0.9280263 0.2751459 0.019745726 2.4520826 1.3226132 -0.32406372 1.6826963 1.1479385 -2.0315242 1.037943 -0.7013105 0.3681593 0.015014533 -0.2461603 -1.2743893 0.5133904 -2.08828 -2.5851238 -0.7615644 -0.6181568 0.46218312 2.2084537 -0.7866839 0.43073452 -0.7020189 0.4643709 2.4964955 1.9198537 -0.33733726 -1.0483861 -0.6877947 -1.7545211 0.09950792 -0.08292422 -1.4408019 -0.15260182 -1.2648224 -1.6350733 0.2913044 0.14767888 -0.17927317 -0.29751575 0.92368126 -1.6822121 1.0214137 0.7970992 1.6249204 0.9023538 -0.67265487 -0.9656673 -0.04802522 1.2097706 -1.7263103 -0.2744054 -1.6042712 -0.8953905 -1.4804195 -0.73141086 0.69899046 -2.9527583 0.0031032339 -0.850391 0.39468104 0.14366888 2.0976353 -0.10071158 -1.057282 0.28351378 1.651388 2.4468966 -0.84592915 1.2662698 2.5370085 0.8064716 0.7317667 -4.311359 -1.3022159 -1.9193052 3.0099542 1.4233811 -1.9208268 0.8341524 -0.80594146 2.7012568 0.8995081 -0.30406055 0.9843627 2.6657476 0.85055995 0.499066 -1.4794358 0.47446036 -0.24235925 -0.1852179 1.9842767	3-furaldehyde is an aldehyde that is furan substituted by a formyl group at position 3. It has a role as a metabolite. It is a member of furans and an aldehyde. It derives from a hydride of a furan.
90657700	-0.57049334 1.034712 1.043975 -1.546063 0.67293835 -4.5059423 0.33962026 0.92859447 -3.5293596 3.9142225 1.9360828 -3.9732141 0.9050836 -0.44621503 0.88238156 -1.2925154 -0.6345086 -1.3585331 -4.3091664 2.0546856 -5.2916455 -3.5039294 -2.9478688 -6.0278378 -1.2018762 5.23067 0.6495239 4.4305305 -0.9232223 -5.045093 -2.2721343 -1.8332335 -0.991495 4.6491976 3.861314 1.3311481 -4.1117635 5.124629 0.8508811 5.552422 -1.3006992 -3.730425 -0.06767083 1.1524247 -3.0499732 1.2080287 0.5356159 -0.049566187 -1.5507995 2.5493803 2.9340143 -0.4831349 2.7389565 3.1203527 4.4350796 -0.70946836 2.1486347 0.5821536 -1.1740257 -0.98615783 -2.431078 -3.3824272 2.4605222 4.838209 -1.5110166 0.6942312 0.76089305 0.044645373 -0.8977931 -0.66106623 1.1721605 1.9036787 -4.551335 0.21748956 -2.6282878 -1.4114233 -1.4843689 -1.4515235 0.5364065 -0.028410941 -3.0671434 -0.180305 -1.5519836 2.5410113 1.705927 -1.6110747 0.43254846 3.402071 1.2711376 1.019556 0.024007738 2.577446 -0.049016565 1.1651443 -1.8964139 0.14747855 -0.9470855 -1.4036434 1.5617313 1.3341876 1.6093779 1.0564059 -1.358151 -0.49388394 -1.4385387 -0.20319596 -0.58659905 1.6089339 -0.3309189 4.66661 -2.9195337 -0.90864885 -4.1525626 -0.46511096 -0.7124648 -1.5906103 1.113247 1.4402549 2.1971323 3.4597561 3.2111897 1.3922797 -1.7542843 -1.2338988 1.013501 -4.129162 5.16727 3.521859 -1.0516963 1.7367471 5.426719 -1.4301946 -3.700213 4.0610137 1.9471202 0.3223379 0.07737086 -0.37062848 5.9864655 -0.43535745 -2.8126247 -0.25568104 1.1196444 4.0275226 4.487558 -3.4700294 0.20758942 2.751022 -2.6680293 0.7363641 -0.8289147 -0.3169809 -3.6855252 1.2998836 -0.80145997 -1.9418747 2.8381958 1.7275978 3.960301 -1.0087876 -5.0759435 1.837118 -2.194422 -3.5261996 1.5059845 -2.3498065 3.6249704 4.8503833 -2.480245 2.0991285 -0.49737623 2.2987535 -0.24034601 1.7783554 0.70378953 -2.8961525 5.807825 3.5982084 -4.385291 -5.308149 3.3671007 -0.5675439 -2.327287 0.49697056 2.9583802 0.39827287 -3.6830666 0.72555596 2.2524903 2.7686357 4.041452 4.9455385 0.08755153 -1.3630731 -2.0968003 1.1393224 1.005397 1.4140596 1.536247 -1.1609802 -2.5300682 -2.0910428 1.8988769 2.7563207 -0.98185444 -2.4481554 1.8928185 1.196335 0.91916627 1.0243598 -1.6708902 1.705487 1.9397851 -1.1419833 3.9712567 1.0670524 -4.248568 0.35120958 2.265425 -0.6257799 -0.9517212 1.0148181 -1.8828907 2.663462 -7.5364113 -0.71409595 -0.13881776 0.29187396 -1.9011157 1.5378395 1.1110924 2.3046486 -3.5167603 -1.870003 1.7072772 1.3092332 2.7574008 -1.223183 0.19784252 0.53651726 1.2525809 1.8808036 0.9948201 -1.4514656 0.2718905 -1.7583044 1.932627 -0.82729644 -2.8263373 0.9078665 3.4716861 0.10791715 -0.91704893 3.919967 -0.8065625 -0.6433809 3.9035997 -4.249137 -0.4742546 -0.0316549 2.5158918 -2.2673848 -1.2432461 -2.5272837 1.3733612 2.1808155 4.2537055 -0.5957641 5.632878 -0.3305623 -1.5636438 -0.54525244 3.8391151 3.627952 4.3731465 0.24868973 0.023824513 -1.5841014 -0.33231843 -3.745448 -2.7545428 -2.0101006 -2.1181953 0.09206334 3.7702062 0.9062834 1.3955709 -0.3233726 2.480369 1.4211153 6.089581 0.8222998 1.8076491 -2.36236 -0.63208705 -3.207198 0.5487827 1.9284624 5.1551404 -0.21363693	N,N-dihydroxy-L-polyhomomethioninate is an N,N-dihydroxy-alpha-amino-acid anion obtained by deprotonation of the carboxy group of any N,N-dihydroxy-L-polyhomomethionine; major species at pH 7.3. It is a conjugate base of a N,N-dihydroxy-L-polyhomomethionine.
38945	1.7168266 3.8225334 -2.6467564 -4.96259 -0.48932183 -2.5408933 -2.9739273 2.6516078 -1.9019426 0.75280756 4.387447 -4.969694 1.6198988 3.8230243 0.4850735 -2.8539238 1.9088691 -1.6068522 -6.5493665 2.9690995 -2.5248508 -3.2293782 -0.7641653 -2.6270006 0.08216384 -0.21207967 1.0670416 3.8063934 -1.7296239 -5.158199 0.80937326 -0.44868088 1.1028292 4.0046864 1.1774844 4.343227 0.64620256 2.3256 -0.7506455 2.418268 -0.7746639 2.2791045 1.6011919 -4.361448 -3.0254345 -0.4453599 3.3953714 -1.0999577 -0.1125395 3.194276 3.9704838 -0.15018521 0.3777893 2.684546 -0.11825449 -0.78972757 1.3767626 -2.5153584 -1.9145861 -1.2006574 -0.11675385 -0.6321676 2.1770358 1.0544631 -3.7186923 2.590855 0.7929723 3.0200355 -1.5475256 1.1677488 1.0086732 3.1610396 -4.1231074 -1.7883096 -2.128088 -0.14310461 -2.7416883 0.75970787 4.1538043 5.7665052 -1.4573662 -1.7717066 0.01892995 2.849064 0.16948102 -1.6011368 0.45566183 -0.21931624 3.8137162 -1.7882558 -2.9186287 -1.310303 -1.2863528 2.627982 0.41779643 3.1043327 1.2346456 1.5440329 -3.7135355 1.3467925 -0.49384183 -3.653304 -2.543198 -0.71315974 1.736739 -1.5112984 -0.4658749 -3.719942 0.35270005 1.4427059 -2.9282496 -2.3910677 -3.2277994 -0.99037015 2.5416858 -2.0473244 3.8774133 2.019545 -0.41643515 3.4216032 1.2072009 -1.0520767 -2.2122335 -0.9192489 3.682705 -4.8655887 4.8750377 2.6425548 0.12364041 1.4866315 5.423561 0.9588906 -5.1798015 2.5602543 3.3646708 0.15522864 -1.481211 -0.580614 4.4017057 4.118622 -0.70096505 -2.0530546 -2.3008742 1.3858413 6.265362 -6.3274527 -2.101644 3.1718054 -4.4477067 0.12575874 3.0249572 -2.1236129 -6.5835 1.9961243 -0.63783556 -1.2879026 2.0515778 1.9262936 0.4924191 -4.83816 -1.7185062 -1.0365593 -4.1293883 -2.7826486 2.5446355 -2.914559 5.2419934 3.8555102 -2.0422635 -1.4230483 -1.4040751 1.2448051 3.2187705 -0.10427672 0.6609105 -3.1818514 4.9848723 3.5562208 -3.9791787 -2.6914213 5.084105 0.018797353 -2.0690186 0.7365833 2.3302965 1.3787807 -4.1846046 2.049233 -0.88974094 1.816654 4.080711 0.698614 -0.034852974 -3.2522566 -2.4557407 -1.9186176 0.20957553 -0.55595577 0.23053981 -1.0421373 -0.8930653 -4.4489594 0.85896134 1.7647113 -0.8649471 0.4373293 1.3708444 -1.0875186 3.9920235 2.352293 -0.29099235 3.6681106 0.06854802 2.3679395 1.4687968 1.1980195 -2.5023289 3.158873 0.7732521 -1.0859942 0.9581526 -1.8272959 -4.8006954 -0.34806973 -5.256584 0.6810972 2.9538941 -1.0056531 -1.25671 -0.985999 1.6913041 6.7673316 -1.9002415 -3.2329862 -0.80270016 0.40007907 -0.25157183 0.026851272 0.820068 -0.8483993 1.6648638 -1.0138183 -1.1471599 -0.20232034 -0.6030589 -2.213165 1.2103825 0.15859815 -3.0228863 1.8392563 0.8783598 4.100408 1.9924288 -0.70848745 -2.5485888 0.71884286 2.7710497 -1.0586455 1.9628702 -2.834609 -0.5408283 -1.2504351 -2.6020443 2.4692044 -2.372372 0.7336489 0.8238297 1.5229375 0.018671826 0.66945755 0.73873645 -0.688282 1.0257626 3.1058638 4.286629 -4.6087885 2.0807874 3.7132668 0.29637426 -0.09697207 -4.6286983 -3.0173094 -2.3212664 4.131724 2.795199 -1.7853609 1.2530065 1.4745615 2.714557 -1.0570828 2.8933773 -0.48388314 4.341827 -3.7099376 -1.4901633 -5.523077 0.07171339 2.0388467 -0.86737037 2.3286943	Tocainide is a monocarboxylic acid amide in which 2,6-dimethylphenylaniline and isobutyric acid have combined to form the amide bond; used as a local anaesthetic. It has a role as a local anaesthetic, an anti-arrhythmia drug and a sodium channel blocker.
44224045	3.863836 12.768512 -7.9798436 -30.911272 -13.3679 -11.382221 -10.63271 18.868195 -12.71967 28.512928 24.512133 -18.630487 23.496813 11.819893 13.143963 -25.6903 17.015884 4.664966 -44.91601 -20.007645 1.0575047 -19.439661 -16.875742 -33.26842 -15.871837 -2.5992956 10.103474 58.242996 -19.206865 -23.344847 -6.7353654 -0.015703104 10.296545 8.536142 35.62345 17.124556 -0.8859959 19.36912 0.585821 -0.12361237 18.926188 -12.704523 -1.5146348 -27.134287 -32.469925 13.706706 0.7010181 6.648438 -5.274633 16.121367 27.379517 -13.093287 31.102118 32.381428 21.437916 -12.669961 -12.013804 -10.591165 -5.6653895 -25.686825 18.689367 -24.36614 5.142082 41.754276 -14.633408 14.026332 9.466706 -13.338471 31.31435 -0.5208016 18.121874 16.005014 -42.583244 10.183268 -11.022311 4.014369 -24.16543 10.457959 15.080643 -17.118734 -21.972755 0.34752488 -10.479322 15.357392 5.2017083 0.6794083 7.498022 -7.730379 25.957462 -10.069611 -4.9318943 13.413932 35.617664 4.076947 -1.7561163 -1.792025 22.991823 -0.39388674 16.091127 -4.865023 13.681039 0.13586643 -27.726826 -16.207706 -18.7185 16.266796 -2.3012433 -6.3781533 22.744251 19.129793 -15.055499 9.300806 -40.270603 -5.4322042 -10.366934 -14.153582 -17.455168 11.57638 21.209488 43.30963 34.53959 6.1025953 26.695189 15.959912 6.6003766 -55.69969 33.076977 34.142086 -6.7510304 33.34086 22.888409 -7.900573 -33.637276 22.236507 35.26762 -9.752148 -0.7489628 12.463734 66.66776 32.824413 -25.21561 1.5932685 -4.7759123 26.274467 22.948402 -84.11994 -10.4604645 15.375925 -52.303234 8.503959 -18.05178 -1.5110047 -56.62426 23.58911 13.438595 -5.6094284 23.855146 46.11067 59.717796 -23.368216 -52.658714 14.793805 -12.736839 -32.699085 11.890599 -4.4054523 8.222656 36.798824 -26.406364 9.145583 16.385162 37.74147 -3.6929266 13.553098 -22.477697 -12.881944 45.06831 31.196676 -19.790031 -21.547268 0.0033230484 1.1219177 -27.349852 -3.260977 33.476055 12.362998 -15.651173 1.4611344 1.7499287 8.393877 2.4377809 48.71062 16.757557 -15.591067 4.021208 7.8477335 26.685896 2.768015 6.428633 16.583706 -6.875215 1.3886535 20.406368 19.655348 -3.1382864 -8.897766 9.280722 -13.508155 12.098216 4.5265293 -22.760868 14.380912 1.8193796 -34.149548 15.804908 -9.917977 9.583214 -3.0201461 33.405067 -7.8611536 -3.2583241 33.943077 -26.268528 17.885447 -47.075115 21.078323 -15.214684 10.57054 -2.2961366 10.245057 4.915903 9.474289 -17.534393 -21.854229 11.651888 5.107566 16.894297 -21.687527 -16.928852 -30.13652 -6.217381 14.873844 0.9248726 -14.504485 -6.225337 13.20037 -1.9246485 -1.6117315 -12.289655 32.07364 12.595995 -3.8192987 2.4831014 5.2769012 7.159154 -10.412257 20.060827 -24.68096 -12.860464 -10.08267 -6.8757863 -39.346943 -16.616747 0.4943874 4.6041927 24.571304 16.452171 10.837396 16.781689 -11.456007 -18.622345 -8.09699 17.614664 8.632842 2.4983063 30.094807 -3.8212326 0.2030117 16.014503 -0.46158072 -36.108543 34.191994 -25.116293 -8.186447 24.131725 -6.705076 -4.1849923 -8.101978 38.663734 27.851025 30.615528 11.563417 19.327 9.388692 -1.2370124 -21.672846 7.4687786 18.230207 11.576602 8.991364	Hexadecaprenyl diphosphate is a polyprenol diphosphate compound having sixteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
54693536	-0.03855568 3.175746 -2.1830719 -2.4144025 -1.0035784 -3.4065297 -2.898903 2.2918234 -0.6399502 1.0048584 2.7307813 -3.9117975 0.615743 3.8184595 1.555285 -1.5213251 1.8426934 -0.7043973 -4.8955 2.2919235 -1.522094 -3.008562 0.18210591 -3.2633622 0.23869352 -0.7993631 0.1279977 2.8638017 -1.3318156 -3.279879 -0.54333854 -0.6788786 1.8050444 2.468089 0.3598563 4.257578 0.71908045 1.6510043 0.1528948 1.6225225 -1.2826717 1.8086603 0.9879119 -3.3614748 -0.51220113 0.36173952 3.3199332 -1.2009073 -0.632892 1.8564512 3.4091983 -0.49541116 0.8104457 2.724562 -0.40612715 -0.71561635 -2.06537 -3.2739756 -1.5002722 0.18714455 -0.124256 -0.99425846 -0.8095215 -0.49029672 -2.0602996 1.9163156 0.47401956 2.0687006 -1.0353682 1.3571361 1.7563359 0.7099931 -1.5595735 -1.4187168 -1.5750086 -1.6192672 -3.1403577 1.9452198 4.1271205 3.6289947 0.8897924 -2.9175901 0.49402833 0.5267979 -0.20657307 -1.2140901 -0.6030937 0.08558825 2.5687895 -1.2939897 -1.2821375 -1.3657794 -0.14846751 0.59690017 0.22175 1.504956 1.0642027 -0.22359169 -3.3800724 0.32684964 -0.87615657 -4.009676 -3.4232385 -1.3500192 1.3339022 -0.5591346 -0.2622838 -2.0445848 0.8662709 -0.039311856 -0.91639 -0.7688176 -1.6264894 -1.7925558 3.04195 -1.6058028 2.3932445 0.9529733 0.41158313 3.2089558 1.3996141 -0.32750142 -2.181728 -1.8142538 2.8889637 -2.713875 2.6982 2.345736 -0.2571565 0.52514076 2.653945 1.3166294 -4.892052 1.0937943 3.512519 2.5088446 -0.13813913 -2.3021014 3.5880241 3.7493694 -0.8803339 -0.8436621 -2.875052 1.5985829 5.329962 -4.6208324 -1.3985343 1.7925807 -2.2315996 0.7468529 3.1881897 -2.045953 -6.558214 0.7166919 -0.32422483 -0.2911778 3.1099246 0.65362954 0.10894449 -3.2349336 -1.6345751 -0.58267945 -1.60288 -0.78230476 3.3769898 -2.552949 4.745887 2.4488747 -2.5074022 -1.1154411 0.272897 0.16356048 3.748423 -0.98012424 0.4188422 -0.9887631 3.832201 2.2607992 -1.0826739 -0.014721096 3.5147374 -1.230152 -3.8102818 -0.61143076 0.4006889 -0.21883778 -3.8986387 1.5954518 -0.68608195 0.49943963 2.832901 0.227391 0.11123731 -0.21723929 -3.5127368 -1.5006902 1.5227987 -1.5648692 -0.4092233 -0.80054426 -1.1874866 -3.659341 -0.09568455 2.455003 -0.6401719 0.30426115 1.632855 -1.7773379 3.6450605 2.477518 -0.9051756 3.3943207 0.6196052 0.63342816 3.058594 -0.4733533 -1.4974132 1.6467729 1.4314554 -1.5466974 0.35014865 -1.9976968 -4.3100753 0.24380876 -3.7103024 0.18621758 3.3032064 -0.43820336 0.6031414 -2.4867942 1.7885237 5.2518063 0.23970014 -1.2602383 -1.2866898 -1.0243604 -1.8773391 -0.010156216 0.41935328 -0.55652446 0.5740201 -2.4464455 -2.359349 0.4079733 -0.07121667 -2.8469105 2.0636506 1.08359 -1.9949589 0.9679095 0.9354226 2.683024 1.5271281 -0.48131073 -1.9882395 -0.52601635 2.1116583 -1.7301984 1.1919276 -3.5591002 -0.17619394 -2.117232 -2.017056 1.4725016 -3.5681143 -0.008441582 -0.1132821 0.46679217 -0.62505823 1.0607078 1.3784137 0.24025309 1.7665159 4.7710795 3.6242893 -2.0819554 1.9443786 2.3979135 -0.057299614 -0.49439335 -3.5381265 -2.2921488 -1.2096862 3.1075003 1.7107959 -2.4425297 1.7577882 0.3941198 1.9994992 0.29975846 1.6805321 0.12893921 2.6944773 -2.3672142 0.53492045 -3.1070528 0.9941952 0.66448355 1.2260594 2.6617942	6-methylsalicylate is a hydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 6-methylsalicylic acid. It derives from a salicylate. It is a conjugate base of a 6-methylsalicylic acid.
10878533	0.6180284 1.6066287 0.822894 -4.9294677 0.490349 -2.6742444 -0.9181039 2.949823 -3.1196601 2.0837677 2.4378393 -6.8690886 -0.575413 -0.6163704 -1.2736748 -2.3382325 -1.8350228 1.5164325 -5.0143976 -0.19739942 -4.3833666 -2.2470999 -1.0651921 -7.9970818 -1.6860447 4.096283 0.3544642 6.009951 -3.3805149 -3.0082068 1.3986993 -2.9575632 -1.523744 3.6533177 5.24653 3.496795 -3.9232023 7.728528 -2.8830876 3.8431175 -1.1187342 -5.791217 -0.44552022 -1.3846897 -6.5515313 -0.46422035 -0.9820789 2.2635872 0.7394539 5.09674 3.4658885 1.7045554 3.1423872 2.8936934 2.0282412 -4.435547 1.6978844 -0.886152 0.24127176 -2.772315 -2.2032602 -6.9543962 1.8417156 7.9189334 3.1469166 0.24160375 0.24753535 0.028969407 0.7377099 -1.9170326 -0.743312 -0.09367096 -3.444693 2.956061 -1.6791145 -0.51084846 -0.6521998 4.557794 0.9482094 1.2607791 -3.8954709 -0.0065997355 -0.46570015 3.9451551 1.6424594 -0.60682005 2.509161 1.3330401 8.339243 -3.562347 0.3898738 3.3224423 3.0273714 -1.4835551 0.3156267 0.18776909 -0.1787716 1.1467979 2.08913 5.1534257 2.923997 2.8318286 -3.0134642 0.029889833 -4.4452047 3.1171887 0.41196388 2.2443514 1.9532366 5.2096763 -3.3113904 2.4120808 -5.0743294 -1.3768513 0.80960804 -1.4980971 -0.39933196 2.6608734 2.7786489 6.766653 6.461755 3.6768138 -4.5502048 0.9096598 0.92500216 -8.332762 4.600597 6.49457 0.20002073 2.5838044 7.9582443 -4.8840494 -3.198846 2.3649204 3.259851 -1.6322175 2.574119 2.3467124 8.924365 -0.53424203 -5.6754036 0.8929101 -0.11914992 3.1470037 6.221401 -9.25462 -3.8304243 6.2265706 -5.167604 0.9571605 1.7553738 -1.2139623 -4.594427 2.9486632 -2.859929 1.2851385 2.891859 6.0170193 8.368277 -0.2794981 -5.009039 1.0498072 -3.5279398 -5.1849084 3.7202985 1.1246381 3.7836444 5.380741 -2.337487 3.696735 1.7142227 5.7895885 -1.0569401 0.6440458 -2.250149 -1.9309689 7.20372 4.0912805 -8.735294 -9.220521 0.81290305 0.64127 -2.4686708 1.1094471 4.184178 2.8137066 -0.75581294 1.3742061 2.904654 6.207028 1.810152 7.7222905 -2.3478584 -0.4251902 -0.13586827 0.71505046 0.4334398 4.420971 3.338185 1.4175045 -3.4787288 -0.34598264 2.3988814 3.5564513 0.9143147 -4.8418756 0.8304233 -0.18060513 0.19064733 0.3430664 -1.8086102 -1.3893378 1.4699031 -5.551741 -0.87369734 -0.6899076 -4.2378745 0.12497361 4.6880307 -2.488502 -2.455115 2.2710137 -2.9503338 2.6113966 -10.804387 0.86067325 -2.8766289 0.9462168 -4.159306 4.756165 0.16957587 1.4534824 -3.8834338 -2.3929455 1.0555571 -0.439547 6.050889 0.4887799 -2.1352727 0.849929 -1.9033686 -1.3479478 2.4616408 -1.4925644 2.8254118 2.8450668 1.1627345 -1.6178876 -2.8705418 3.4613986 3.7709491 -0.7413916 -0.54344374 1.9150214 0.8370858 -2.3920207 3.0029402 -4.1971364 -4.375135 -1.360295 0.46244788 -3.13259 -0.8662058 -1.4146252 3.7008095 0.7549802 1.4221668 -3.5911632 4.32866 -1.5386983 -2.7920978 -3.4238343 -0.11226758 1.3494663 1.9343133 6.153585 -1.0447847 -1.7697096 3.914366 -3.109313 -4.342679 -0.541207 -2.179326 -1.2738446 5.980631 1.4564145 -0.17210813 0.23218119 4.225772 3.9071193 4.7369285 2.0635915 3.7801526 -1.4044071 0.9376542 -5.9293113 2.5527802 -0.28266135 2.131132 3.439665	12-methyltridecan-1-ol is a long-chain primary fatty alcohol that is tridecan-1-ol substituted a methyl group at position 12. It derives from a hydride of a tridecane.
92136116	-0.6505558 6.966294 2.1882644 -0.7081057 0.9686502 -12.511735 2.3470857 2.393063 5.846166 3.9085178 1.598529 -3.8495207 -3.879476 2.25931 1.6646253 -1.1469737 3.4815607 -3.2266681 -14.009121 7.534556 -4.7782693 -10.696647 -8.067248 -3.6884086 -5.84996 2.3070123 2.0027232 4.1724596 -0.6496159 -4.6086698 0.12121259 -0.9571594 2.4120283 5.6928067 9.372988 2.2630694 -1.9438941 7.012878 0.9156097 0.57165086 -6.795001 2.8137007 -1.1164784 -0.7587399 -4.831614 1.0141006 1.2787477 2.7720287 -1.6324797 9.014882 5.9670844 -0.9264336 5.752436 2.2454438 9.024129 -0.9777749 -2.0779536 4.638722 -3.1790671 -3.4226727 3.565945 -4.791412 3.4168994 5.304559 -3.3109095 1.1064807 2.473475 1.750868 0.94947654 -2.4299254 0.9432672 3.9554982 -7.5781984 3.07109 0.47919956 -2.2703135 -9.081448 5.9202533 -0.61485815 1.258466 -4.725527 -5.4323993 -3.5166154 1.0453598 1.5713044 -1.3875986 6.682147 2.217411 6.0179644 -1.8980199 -1.282516 -0.15927157 1.2979101 2.6802201 -1.728995 -0.5153981 7.3867326 0.15948005 0.8523524 -1.4289345 6.2191415 1.8935207 -9.152586 -1.5687058 3.1945343 -0.21039905 -0.44697404 1.0981718 2.3500364 5.0410404 -5.575803 1.0887988 0.8449997 -0.4354515 8.06375 -4.6670403 -2.3554015 1.9243512 4.954125 4.43833 5.434356 1.116854 -9.974381 -1.4770439 3.9270966 -8.824101 9.792573 6.4732165 -5.3640537 6.5290766 1.7903954 3.9429767 -7.9854198 9.624851 13.308619 1.2184521 4.8779917 -1.4932005 11.48493 7.12497 -2.1208947 0.20023473 1.468701 3.905778 13.057814 -6.39394 -4.3309536 10.912947 -7.7291727 2.1900425 6.650505 1.8372474 -8.018203 1.4539263 -0.43901676 4.0355186 11.783182 7.2764654 11.621465 -3.5578215 -10.135769 0.6723249 -8.037357 -1.1390175 2.8553076 -3.5752041 16.298271 3.8023186 -7.642044 -0.6069787 4.708295 6.861227 6.284676 -1.7820951 -2.1627088 -0.35136315 10.054452 7.2915106 -0.48699957 -0.3408727 -4.76196 0.059936404 -6.0081205 0.5582733 2.6188717 -0.92088634 2.8574183 -4.3544927 1.3135053 -0.7770894 5.1370564 4.697229 2.7111728 1.5377926 -0.5688272 5.0733266 3.0100343 1.0108088 -1.3084573 0.13487978 -2.926227 -2.5147996 5.062103 7.2403216 3.1922483 0.5212355 0.0058300793 0.76414955 1.7763014 6.088286 2.6359756 -0.54921675 -3.3942454 -1.173948 -1.8101068 4.017385 -3.2137823 1.6339564 5.820968 -2.4907904 -2.4891984 -0.2742484 -1.6573889 6.2414103 -3.2150462 -5.906586 -5.231614 2.4592354 0.60435295 1.3015144 0.036358982 1.8884844 -0.9328696 1.5991262 -2.5914044 -0.22032955 6.15055 -1.3257062 -6.508804 -3.552968 -1.3016459 -0.5590694 -1.4082115 -1.429814 6.270058 -0.0051642507 -0.5733683 -3.9528165 -0.8577184 -0.9558517 3.5693076 2.0683138 -2.7848208 2.5881667 2.4795659 4.1362114 0.23246022 -8.772638 -3.5433114 1.7092209 -3.6477115 -4.1814094 0.96452594 -0.44758922 2.5773153 -2.4847136 4.900867 1.7160066 4.726061 -2.901347 0.3510509 2.278107 2.280673 -2.4386399 9.0658455 8.993698 -2.2899468 -7.0701594 2.8985093 3.3220534 1.287813 -2.1809926 -0.53170216 -0.36342198 5.073468 -6.3361287 -1.5084772 -2.021893 6.150657 0.99202937 4.0828 -5.8380103 8.909896 -1.3600123 1.6901028 -8.20373 -2.217911 -0.08326152 5.8337655 4.343456	N-glycoloyl-D-glucosamine 6-phosphate is an N-acyl-D-glucosamine phosphate in which the N-acyl group is specified as glycoloyl and the phosphate group is located at position 6. An intermediate in the N-glycolylneuraminic acid (Neu5Gc) degradation pathway
92136162	-1.7900789 29.834272 15.620847 -20.944588 -4.4908433 -59.68341 -2.4618773 7.8824596 14.787414 17.585655 17.447506 -24.693502 -19.685396 5.312182 6.8893714 -10.949749 11.537664 -10.978481 -73.336555 29.788979 -28.124823 -51.509155 -30.897224 -36.88802 -24.257486 21.382587 14.871698 33.187103 -7.528346 -29.149368 10.380472 -23.780354 0.90729594 34.91138 52.363365 14.771758 -22.111486 50.311417 -3.2282014 15.211848 -31.495832 -3.1867907 0.99566424 -3.0002034 -26.096642 -0.22867188 -7.517657 26.061386 -12.244029 60.809273 36.764786 -0.3957595 35.873344 18.88058 42.854153 -7.830585 -1.1088107 30.206621 -8.626284 -13.69796 13.810461 -38.821198 9.127179 42.93773 -7.618871 -1.5153146 18.422506 5.0800276 5.670605 -21.608583 1.302494 9.829534 -39.834267 15.460121 -6.621786 -11.998559 -43.15576 35.519707 3.8647091 12.693354 -40.22244 -24.959894 -11.11981 21.87471 21.9336 -13.357993 26.706963 15.394651 45.089535 -13.944312 3.1452818 8.8574915 6.5415616 10.560544 -5.130369 -1.3732532 23.822515 5.231359 0.83000284 2.3351767 37.337536 3.3632627 -44.125916 -9.113158 7.0648823 13.765726 -8.272557 7.8438716 8.276943 33.51003 -27.809355 17.700865 -9.558352 -6.625258 43.324955 -24.920494 -17.501648 22.829966 38.296455 36.392784 39.54093 15.957508 -41.070774 -9.713822 30.248219 -70.77833 51.529285 47.145138 -27.294748 31.817667 20.298351 5.2526975 -48.013733 49.946964 66.323 0.540413 15.7635765 -4.315916 72.25766 31.383877 -29.513954 -1.8662964 9.143024 25.396053 73.00143 -54.99857 -26.09089 60.352966 -40.765507 4.898799 18.26126 14.636827 -40.68033 15.755028 -1.9478284 18.565361 56.5974 46.24983 73.992966 -13.853813 -64.00824 1.9040031 -33.96381 -16.387213 25.344484 -7.3289337 78.48945 31.905903 -39.93872 15.603753 24.129225 43.697598 20.542486 -7.2375326 -15.625513 0.4640339 67.726746 50.848114 -31.131088 -32.728374 -21.94013 5.237657 -36.665977 12.056901 17.342287 3.0724273 -0.36202896 -13.393305 24.089956 17.41401 26.128721 38.19366 4.040148 9.749506 3.0452793 22.491577 15.274958 16.317675 17.338995 6.189494 -10.479353 -1.0655154 21.42206 40.076687 18.862411 -17.024965 2.733739 -1.7593638 2.2412963 19.85186 3.8005583 -9.382611 -8.873708 -22.509024 -6.976606 20.369568 -21.760736 -6.9614687 30.153967 -16.800798 -7.029242 13.022086 -14.149046 36.03921 -50.273964 -17.431683 -31.889675 15.795524 -8.111904 32.225178 1.1995353 11.500242 -6.192926 -7.528521 4.066878 -0.8792702 42.520092 0.37534827 -46.961174 -20.528048 -2.1289408 -6.1756206 4.1055994 -14.083852 30.78077 8.266735 3.3979478 -18.799572 -17.677008 11.421232 25.836802 8.773626 -15.7395735 21.074642 15.473956 10.63958 15.600045 -45.17022 -24.605574 1.1157969 -10.967355 -28.340586 4.9039426 -10.460214 14.959257 -9.838691 19.912235 4.869504 44.061806 -18.594273 -3.5160675 -2.9184108 0.24026144 9.74851 42.249187 54.15951 -11.894706 -22.73464 26.717918 9.07452 -11.117272 -1.8836267 1.3369963 0.50606334 43.360054 -14.248629 -14.802543 -6.1507874 41.817963 15.7373905 36.498096 -17.237818 60.952927 -11.6075325 11.987901 -58.00933 -1.774427 -10.709222 32.192432 21.946358	Alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-) is a alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(2-) in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It is a conjugate base of an alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).
72422	1.1770055 9.719583 -5.970904 -7.373464 -3.6667824 -3.333275 -7.7035108 6.5762506 -0.7855745 0.89463794 4.997856 -15.213388 7.110471 26.386335 5.043343 -11.173196 10.652186 0.2950899 -15.469268 6.6861873 -5.738289 -7.383139 -0.012577891 -14.966932 -5.6419926 1.2442089 1.1575471 14.727366 -8.86837 -6.8941755 -4.5220084 2.488134 5.593689 12.113671 3.6024642 11.957243 1.1837661 10.20025 -0.23372285 1.0169733 2.7338178 -0.27621803 -0.8804662 -13.967356 -4.8922687 -2.173118 10.100608 -4.7973676 5.844502 8.72792 7.3874273 -1.3393365 6.018297 14.923379 1.9446129 -1.5652583 -1.6701621 -11.072406 -5.1583586 0.86698157 -2.1691465 -5.8323164 -3.6680815 8.67131 -3.045404 -0.7448543 -2.9234366 8.160661 -0.063845485 0.6575469 6.4288135 1.8873928 -11.408431 -6.6239476 -4.0651293 -2.982262 -9.279707 12.499409 15.141288 14.480615 3.5899434 -7.7191124 5.155769 5.506245 -2.1165829 1.5351363 0.63070834 0.709718 9.116985 -9.233793 -9.574501 0.27668926 4.2569823 -2.228334 1.1902382 6.319196 1.7764928 3.2541757 -4.6980295 4.410719 -1.7026492 -16.410032 -14.963213 -6.021137 2.0311487 2.724282 4.684199 -5.659825 1.0211523 2.820036 -4.4380126 -1.7818766 -13.819097 -7.6333237 7.5732718 -8.204852 8.474309 -0.6854654 3.4627087 16.827393 12.564411 -1.4368144 -11.669117 -5.129325 12.923736 -16.03308 16.176695 3.490568 -0.9681133 8.214505 15.009052 -5.67782 -16.718712 -1.4794543 19.990568 5.9684005 -0.382428 -1.1176834 17.712006 16.572163 -13.83128 -4.652264 -7.697945 9.890284 12.462534 -14.7787 -5.2867713 2.9501936 -14.671789 6.8013697 7.909643 -2.8724496 -33.97473 2.3426893 -3.9665244 -3.836338 9.858524 9.073253 7.551258 -16.10209 -6.601499 5.929653 -5.8541284 -11.10157 9.573168 -5.9248796 10.018494 8.886582 0.48279557 2.2981446 -3.0702715 0.081988126 9.126898 -0.7802877 0.65070826 -4.4662056 10.826754 5.9118156 -1.142174 1.1266974 11.693338 -3.2632453 -7.162304 -4.574443 10.897648 -6.823477 -15.507847 10.925572 4.040548 3.5342345 16.933826 6.6435304 -3.9054112 -4.419288 -5.285812 -1.5558324 2.877149 -5.59187 1.4512964 -4.2963076 -1.0454264 -11.463936 3.9123645 5.950254 -7.601713 3.273472 -0.7484643 -3.4680395 12.846753 3.9819567 -1.6716478 17.411499 8.099685 0.037898824 12.838955 0.2481685 -1.7299708 4.5846095 0.9172628 -2.4532602 -1.3674573 -13.244648 -12.309059 1.7561623 -19.03688 -1.2750347 11.906467 -10.027487 4.4852076 -9.074206 1.8963174 9.612103 4.3448076 -15.128273 1.3206561 1.8764778 8.384046 -0.21439695 5.9602456 1.7243389 5.8909388 -8.330457 -7.4443913 -2.5063052 -0.718655 -7.0506964 8.825173 4.226822 -3.1117978 2.139316 8.317786 5.1776323 2.1095638 1.0672872 -5.2683244 -0.37915066 12.325179 -7.520232 0.586123 -15.767124 4.120155 -9.233008 -13.5203 7.514115 -13.062261 9.92684 1.0183841 -2.5109832 1.2306356 2.8005662 -0.70243645 2.390069 9.900781 13.997717 10.3506565 -6.5650606 5.5499706 7.6050525 1.2942228 -7.4048104 -13.153338 -7.8924413 -5.5023518 6.367585 7.4365263 -5.3149176 3.6994472 -0.25049728 13.358726 -6.3923407 3.257797 3.6216683 14.009909 -7.849768 2.6572075 -8.7221575 3.0956526 4.291161 1.6555104 6.884891	Mesoporphyrin IX is a member of the class of mesoporphyrins obtained by formal hydrogenation of the two vinyl groups in protoporphyrin.
20849107	4.235662 8.418752 0.74767464 -4.7567725 -1.6067072 -7.8456416 -4.69993 2.8990715 -3.8921793 6.4229856 5.7572174 -5.2711263 -0.5854208 3.9227936 0.8066846 -0.7160542 4.8994823 1.7461054 -12.467583 4.70928 -5.3960285 -7.7663918 -3.3332772 -9.0019655 -5.9127254 7.1839952 4.1276083 11.306785 -1.9589951 -5.544223 -0.55807996 -5.4781556 -1.3037666 7.2066336 12.84878 4.283232 -1.4244791 8.434177 -3.4504812 3.7091265 -3.2407713 -5.1843715 2.2800772 0.56560016 -7.8022747 1.105498 -0.40943196 2.6254535 -1.4634297 6.537335 7.09494 1.0031083 7.50128 3.7127314 4.474837 -3.2369926 0.50637966 1.9943855 -0.47430983 -3.5624387 1.8715651 -8.201697 0.476639 10.576824 1.3660742 -2.361806 1.9296536 0.4511538 2.878799 -8.401529 2.243713 2.317714 -6.82957 1.6852503 -0.4025805 0.3825215 -5.68121 7.7304397 2.3221085 1.1811583 -5.5600243 -3.1997178 2.0623596 6.5961404 2.1784625 -3.241554 1.3357257 0.31323037 8.512101 -5.541612 2.1817472 2.9297855 4.965855 -1.5668612 -2.0911438 1.5713571 -0.072007954 0.025990166 0.83473885 -0.3854292 5.1852922 0.07607819 -6.456157 -3.0552278 -1.0254917 5.110225 -3.1822364 1.0068744 2.163737 7.348567 -6.8415017 -0.06551141 -5.855836 -2.5955725 3.5356386 -2.8069088 -3.787224 5.5475216 6.6896663 7.0306087 10.257559 1.4225411 -2.9051063 -0.27792335 5.973669 -14.845615 8.391063 10.030134 -6.6600637 6.732798 7.8484306 -2.798881 -6.8933554 3.292051 9.448829 -1.9060148 4.1505685 0.9312874 11.650455 4.1633735 -2.5188818 0.6317019 1.7299685 6.4218245 9.223761 -10.064855 -4.101942 9.168773 -7.418877 1.3085878 1.2484354 0.13660508 -10.336932 1.6240995 -1.9873968 1.0953143 6.138424 8.374576 12.476929 -4.0834227 -13.03351 3.6977415 -2.7842708 -5.380154 3.537059 -1.3622535 7.8249874 7.9855747 -6.1407366 3.9886022 0.69226533 8.488588 0.39498392 1.4004594 -1.2889558 0.55708444 10.468386 6.386238 -5.068897 -4.7604403 0.90649855 1.8812968 -8.143486 1.5406286 5.901626 1.2877613 -2.077541 -3.8360927 4.2985997 6.363169 4.628334 10.564637 0.19083191 -2.0241776 0.3670334 6.40765 4.7277784 4.3202705 4.3616223 2.1174452 0.33050546 0.51321775 3.6185882 3.252532 3.8762097 -3.2626905 0.4579373 -3.744461 2.2471054 0.50427234 0.32754263 1.2157845 2.3221474 -7.629257 2.012984 -0.06642256 -1.727372 -5.4074183 3.5355608 -4.4626675 -1.0337809 3.0706718 -3.461414 5.827257 -12.209173 -0.66607463 -7.3382444 1.3781315 -3.6689613 3.7491188 3.8110452 0.16494167 -0.58342695 -2.2087858 1.7636263 -1.0357238 9.765543 -1.8936367 -5.8336606 -5.3702416 -2.2306075 -2.0880034 0.53565526 -2.3295128 4.516894 2.5827703 -2.1561468 -0.53893113 -3.9306207 4.0765634 8.111404 1.4727417 -2.8600998 4.2711616 4.057082 -1.9937112 8.482517 -5.250427 -7.8217673 -2.3040905 1.619381 -4.4701943 -2.4540346 -3.0737019 2.2352078 2.0385528 5.8426924 -4.0880876 8.084995 -2.297297 -3.9449008 -0.33481234 1.1178505 0.9567528 3.6130867 9.516263 -0.16797952 -2.80156 3.9697185 -3.9120333 -5.113701 1.5205005 -1.3258566 -0.111502886 6.533261 0.30302504 -2.344283 -3.3275461 7.3363714 4.4939713 4.4463024 -0.8510335 9.319858 -2.0137053 0.8260813 -7.723424 2.847569 -0.26875353 4.155276 3.3654325	Prostaglandin F2alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It derives from a prostaglandin F2alpha-CoA(4-). It is a conjugate base of a prostaglandin F2alpha.
25202433	-0.60141927 6.7978606 -7.995148 -4.850968 -5.1552596 -9.6524725 -5.9532332 3.2596798 2.5364242 5.964872 7.4598665 -10.988021 -1.389618 10.643664 1.953988 -4.201321 8.762088 -0.94219226 -17.945944 2.7490005 -0.040118173 -11.326592 -5.801111 -0.48549443 0.2842323 -1.8839438 -1.0815798 10.371628 -2.8635435 -10.454492 -0.3534479 -4.0412703 0.013597712 7.312639 6.147459 2.7017543 -4.0181737 8.083228 -3.0538797 -1.2571108 -5.524545 2.4046211 3.4458804 -10.985077 -2.8979661 -2.276337 3.8502984 -2.8422155 -2.5076563 5.954419 7.525032 -5.608347 4.395824 3.8170795 -1.3676574 5.4559603 -8.075444 -2.8883302 -5.566293 -1.9302263 1.6137997 -0.47449535 -5.343283 7.102185 -5.1235 0.57662445 5.951571 8.61916 -4.8076367 6.3488107 1.7676784 -0.15337667 -6.932872 -0.17376839 0.7215246 -5.315895 -5.947687 8.847904 9.868567 14.516755 -1.0257938 -5.8256235 -2.6739712 7.2192373 -0.8842499 -3.6899977 3.3847063 -2.9546285 9.265291 -6.5714574 -1.3686604 -1.1774055 -2.7708206 -1.5434217 -4.527252 5.6293035 1.2690471 1.632948 -4.400277 0.10585713 2.8610692 -11.18106 -13.409655 -0.04468502 8.361062 1.8512181 1.1357683 -6.5918417 -4.4451284 1.9981183 -5.8739767 -1.0926677 -1.9005163 -4.2995744 13.882544 -1.4739906 5.2826843 -2.5611458 1.9966415 10.09408 2.8174613 -1.2261218 -7.3947635 0.6239106 5.794368 -9.745085 8.184416 3.9084897 -2.3849866 5.9897776 7.8071012 -1.6288835 -10.925814 1.3291761 15.54947 5.5776105 5.0932493 1.3982233 8.375176 11.781535 -4.322651 -3.644244 -4.848624 1.5103388 6.387893 -3.1243725 -5.9861264 4.8928576 -8.811423 -1.5582786 6.8845844 -3.1053507 -19.157654 2.049845 -1.5231727 -1.1205328 10.04812 2.4698343 -1.1533303 -7.347941 -3.4177282 3.0333009 -4.9003725 -3.2311094 3.943807 -6.603151 15.297176 5.9295974 -7.91634 -6.665722 -0.708408 5.506678 6.7260265 -1.975853 -2.411425 -3.3674319 4.9115343 3.5113244 -3.3730333 3.635779 -0.48225012 -1.5796058 -11.050796 -6.6294847 0.6069937 -5.4024024 -9.875217 8.262703 1.7025629 0.34862703 6.4371324 4.6315093 0.6309131 1.5119969 -4.789122 -0.07550346 10.037658 -2.2788463 -0.11691715 2.5406218 -0.4304991 -11.9433775 2.1958838 8.163134 3.9320922 1.7780423 4.240442 -1.7305604 7.132238 4.831636 -0.05255679 8.251865 1.049017 -4.5265718 5.3801136 1.3697122 0.82998526 5.957408 -0.34154248 1.7519331 2.120909 -10.099045 -2.9414742 2.1139688 -6.4071655 -4.9656343 3.5671248 -7.07463 2.1265101 -3.4980252 6.199565 5.729427 3.2381723 -1.9550906 -2.7980464 1.3545531 -0.47739 -3.759382 0.39009625 -7.1248517 -0.9380436 -5.221589 -8.626421 1.8800073 -3.7278585 -7.2983723 2.6989734 4.392767 0.45668715 -4.219045 6.94103 4.3342776 -1.9069173 5.8423676 -1.3314602 3.7750933 5.233357 -4.963856 5.391985 -3.7871077 -0.30481353 -7.8541226 -7.1123385 0.16991885 -4.9254537 1.0129879 2.476096 3.4286263 2.8861873 -0.18306372 4.3435197 -5.7381034 0.4484478 15.478804 7.974974 -2.712052 3.4163587 8.510585 -2.288109 -6.661409 -14.219019 -9.870482 -5.1180243 5.2677593 3.9388654 -8.978285 -1.7800753 1.3005072 11.561229 2.8408337 1.5025494 -1.6638263 13.190961 -1.0706985 -0.68401873 -10.853373 6.777381 1.5966853 6.8831577 10.192533	12-dehydrotetracycline zwitterion is zwitterionic form of 12-dehydrotetracycline arising from transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group. It is a tautomer of a 12-dehydrotetracycline.
7020170	-2.560593 5.181137 -1.7242398 -4.2733946 1.6058407 -9.614093 -3.5442314 3.6422384 -4.451289 1.1962885 3.510719 -6.869111 1.3192756 0.91945994 0.5371349 -3.5713985 0.818992 0.44179976 -10.164612 5.567004 -6.336454 -4.3453035 -1.3097372 -5.9987445 -1.1720293 0.4948639 1.4358698 4.6105766 -3.793627 -6.1183515 -1.7681893 -3.184417 2.610452 3.8934014 1.6549392 3.7964172 -0.3584124 4.310872 0.6118101 6.5908384 -2.8164787 1.4307325 -0.47088373 -2.1664348 -7.4632444 -1.5676831 2.5494518 1.549537 -2.6395836 5.026103 4.9716444 2.4708867 1.4094328 3.5246449 1.1951376 -2.0942695 0.6083236 -2.8561099 -3.3967164 -2.4855275 -1.7941887 -1.2416008 4.2173586 2.2005277 -5.912286 5.207262 1.3034648 2.401921 -1.0220461 2.251179 0.7713892 5.8448663 -5.3585467 -0.62665796 -3.1226902 -0.18022096 -4.0378366 1.3399386 2.703943 9.563214 -3.1240587 -3.5045269 -1.8925657 4.2991233 1.642263 -2.264218 2.186378 1.5881166 4.1643395 0.55628556 -1.8091769 -1.0480173 -2.366058 3.7103078 -0.995658 1.3638576 -0.47825918 -1.0463381 -7.878828 0.07065469 0.2417487 0.13523582 -5.341915 -4.72756 2.6220388 -3.1756954 1.4167342 -2.8515856 -0.5511101 2.9776301 -2.141659 -6.218254 -5.878706 0.45777172 4.7820086 -3.9847207 6.452901 3.5878317 2.398624 6.6659904 1.6216938 -1.5238196 -6.664442 -0.31908327 5.830601 -6.1148496 7.2016487 8.2135 0.99922454 1.9745674 10.672159 0.28859034 -7.4000545 5.4822326 7.577466 0.17268535 -3.6153128 -4.7182016 7.7884517 3.861604 -2.4467897 -1.926708 1.2227418 6.1805296 11.486959 -8.003674 -1.5141684 3.465315 -7.5319557 2.1207123 6.381335 -1.5241485 -9.926152 1.3271444 -1.1598235 0.38597912 7.536706 1.8499885 4.517365 -6.4429607 -5.371529 0.65654397 -2.6355412 -6.957596 3.676198 -7.5802603 10.961814 3.6406806 -3.0196404 -1.6806551 -4.24765 2.2635558 5.2489266 -0.67923534 2.3135798 -3.9953263 8.658343 4.630636 -7.354111 -8.732872 9.231283 -2.9130876 -5.25872 0.18328974 6.958875 1.3487583 -6.451138 2.1438532 2.315103 2.7184892 10.977292 3.4919703 1.6516672 -4.4275675 -6.0698113 1.6072364 4.3245683 1.5125723 -0.076695696 -3.0636861 -3.3079112 -9.081111 2.43124 2.264292 -0.5648523 -0.23197126 4.313086 1.273077 7.074185 5.048093 0.58422583 5.757451 1.1551839 -0.25865093 5.8534293 2.0691476 -6.2739377 1.4852501 1.8006318 -1.5722994 0.6931825 -1.3831497 -5.4842906 0.45017153 -10.50498 1.4640496 -0.18857643 -1.6468923 -3.084761 1.6676353 0.31611305 5.7418923 -3.3570316 -2.7101123 0.07444421 2.065012 3.008167 -0.7822746 0.7424494 -0.19617075 3.670455 -1.8876617 -2.6705725 -0.94112533 0.6574008 -5.1330595 0.8218839 0.26502252 -3.938841 3.701141 5.62433 4.9299555 -1.0242505 2.2935534 -5.5430484 2.28197 6.836768 -6.8699574 2.9306796 -3.6660595 0.075719684 -5.7436876 -3.459515 1.2070205 -2.0286593 0.110832416 2.537712 3.5508213 4.090354 -0.8213908 -1.2046378 0.31138316 2.719208 8.212685 9.09068 -3.447284 1.7894619 2.188069 -2.4127822 -2.9823012 -5.7063284 -5.177609 -3.4419563 4.539426 5.30676 -3.8379574 3.734811 0.9993944 4.3541293 -3.758848 7.9099836 -0.62228143 5.612302 -4.01153 -0.061683178 -4.458791 1.8315805 1.0766854 3.5251439 4.49637	Trp-Asn is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-asparagine. It derives from a L-tryptophan and a L-asparagine.
146170783	-0.2852883 4.7332187 0.55566096 -2.2804708 -3.8515832 -6.649419 -2.4499655 1.3698212 -2.2485197 1.2801349 4.644156 -4.03379 -0.74205655 1.5724826 -0.6312922 -0.8025124 -0.8267758 -0.25298417 -7.276192 2.1868215 -5.0633836 -4.494683 -1.9578792 -2.9792397 -3.313354 1.6986549 2.140587 2.985186 -1.5678197 -3.8044865 -0.25242013 -3.7857738 -0.80858314 2.5991697 4.0117397 3.5713248 -0.29454082 1.8873554 -1.8462056 4.2115064 -2.446014 -1.5015028 -0.9372476 -0.4775896 -2.270124 1.8888911 0.72027385 0.9946141 -2.7835214 2.791706 4.614167 1.3663784 1.4940802 1.3795244 2.8708255 0.97827756 0.95811135 1.6554993 -1.3707443 -0.80963516 0.12761873 -2.9895768 2.1542969 2.5715888 -1.585969 1.1486716 3.3083532 0.6331701 -0.18046796 -1.2092372 2.4191177 3.8197803 -2.639393 -0.11996236 -2.986478 -0.21336529 -3.0781064 0.2870617 0.24128243 3.5250263 -3.2091677 -3.4131482 0.01971239 1.2287762 1.0612416 -3.6879163 0.5840776 2.6144257 2.785757 0.8722599 -0.55705297 -1.8263146 -0.67682785 1.1122242 -0.41436565 2.9943342 0.43761164 -0.117045105 -2.7541142 0.30060768 2.976575 -0.38658246 -3.0544505 -3.5706916 -0.06044346 -2.2997172 -2.764 2.496968 0.27917126 -0.21986255 -2.0589802 -3.2925236 -2.2933125 -0.020729318 2.1750891 -0.67144096 -1.4977233 1.775017 2.460842 2.315949 2.4078474 0.78578424 -3.1635349 -0.7281307 1.0212568 -2.6846795 3.7966323 5.5156627 -1.9740375 -0.2176657 2.9967988 1.5446488 -3.1627076 0.97569394 3.575397 -1.4066777 -0.16485877 -1.7018325 5.3914957 -0.24865773 -0.829523 -0.572469 0.26733378 3.974915 4.719265 -4.6026306 -0.20483503 1.748282 0.10760051 -0.6409496 0.54129803 0.10432837 -4.952406 -0.0071794055 2.102143 0.9325096 3.1956682 1.751993 2.5989292 -0.61009693 -3.4289625 2.2335615 0.3236255 -3.046284 1.8635064 -1.2456704 4.317141 0.12455797 -1.093408 0.9687942 -0.9551907 4.6684203 0.6913111 -1.5018334 -1.6777319 0.40557668 5.279195 3.8465855 -1.4830899 -5.6819496 0.2218396 -0.4721017 -4.8252225 1.2315881 1.0032802 -0.38545692 -1.3993661 -0.28161973 2.8945575 1.9142181 2.9145977 4.477014 1.8159512 -1.2836941 -0.41012254 1.79444 2.054724 0.98336786 -0.3034928 -1.5588485 -1.358702 1.1160531 1.9397473 1.5565298 2.6891513 0.18377942 0.10023977 0.51191837 3.4626997 0.6780424 2.4040184 -0.8701961 -0.015249705 0.85035944 0.1656585 0.8068542 -1.3742225 -0.60529864 2.043913 -1.1142526 -1.0382247 1.2039108 -0.54335064 1.6969945 -3.669886 -0.04922378 -1.5290823 0.9480523 -3.2960742 3.2864957 -0.17211181 2.2079287 -1.0424054 0.15758692 3.0059624 -3.4114163 1.0319852 -1.3933208 -2.2305334 -2.0397582 -0.08440149 -0.5911031 0.7353041 -1.5053214 4.2652235 0.5823486 -2.36314 0.4206814 -1.6214802 2.1477573 3.1029565 1.8949261 0.04477196 4.1408896 -0.45226806 -1.1768385 2.2582283 -1.3266402 0.18463516 1.8433983 2.0125122 -2.4048545 -0.13644202 -1.3541992 -0.693342 1.6318885 2.8209462 0.5191628 3.8808358 -2.4853258 1.0581384 -0.8756365 -1.7956014 1.3988352 4.382527 3.770552 1.0829118 -1.1525009 0.13039033 -0.06440504 -1.8059108 0.48851943 -1.0626233 1.9425707 5.408369 -0.3215795 -1.5930958 0.58328056 3.106568 2.1691914 3.5220194 -0.07284695 4.0979037 -4.857912 -1.6912247 -2.7545488 -2.976773 0.51903826 3.6245089 0.5804188	L-arabinuronate is an arabinuronate that is the conjugate base of L-arabinuronic acid, obtained by the deprotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a L-arabinuronic acid.
251636	3.8203783 5.6662507 -3.3819525 -1.1038679 -4.095415 -5.182157 -6.799018 -1.8016757 2.1567917 7.6996393 6.0316277 -5.1218624 -2.3863404 12.1755905 2.3083 1.8684337 10.218774 -1.4570106 -8.345636 5.3318963 -5.2505865 -8.634471 -8.690677 0.10453078 -6.985619 1.8178778 -0.8394889 12.852377 0.11473689 -5.610853 1.3362353 1.2234648 -0.999687 4.697255 9.249802 -1.3309474 -1.1584038 4.9195695 -5.893936 -1.1066331 -5.996499 3.0360453 10.554006 -1.6124293 0.057000622 -4.1925507 2.4314728 -2.739055 -2.499481 4.1689544 4.8148165 -5.3769927 3.7454286 -1.9013836 1.5872865 6.907338 -0.84380734 5.6925087 -1.9792397 0.87346643 5.176828 -4.3291364 -4.4873 8.686094 -2.258206 -2.7722642 2.447042 5.0096116 1.718675 -3.439489 -4.6203938 2.0742188 -4.711341 -0.3599515 5.55739 -4.761901 -2.0359397 9.238666 4.314946 4.4982862 -2.502386 -2.0743873 -0.54433656 7.3028045 1.4335707 -7.3299403 4.442917 -4.620983 12.097429 -5.3649745 3.3731108 -1.8497266 -3.0997038 1.3513124 -4.249868 5.426036 -1.6103702 1.287769 -3.9247065 -2.524036 1.2802161 -9.72136 -8.864569 0.4238798 7.484739 3.8057048 -5.370801 -7.6533237 -6.026556 7.570046 -7.4360943 2.0498152 4.677347 -1.2955194 7.7535276 -5.823368 -0.49701458 -0.9655316 4.521276 6.016709 1.5646555 2.9676776 -3.6026149 -2.1751578 7.9618754 -9.469314 9.224955 3.2470648 -4.186786 7.9381423 2.7367306 1.8295891 -8.748472 1.4744155 9.131384 3.662229 5.7988553 3.2796447 6.536843 7.28079 -4.765451 0.70979553 -0.00033119507 3.3380992 -1.1677622 -2.6513088 -5.766134 4.1852856 -3.83069 -0.018017367 -3.1252337 -2.5642273 -6.2337265 2.18257 3.672359 -2.488315 5.3492327 2.6381392 4.4714127 -3.506343 -4.8796787 2.4242039 -6.337874 -2.6576629 -10.099492 -2.2813532 8.053219 1.5712713 -5.052022 -2.9390092 -0.5203321 3.1128464 1.4042339 0.8304085 -2.8779638 -3.2863274 -1.2906554 6.675 -1.3538487 4.471526 -2.860061 5.0003076 -8.150959 -1.8814435 4.2210913 -1.3851362 -3.3795285 1.822484 1.4847611 1.71906 6.583432 4.4499345 4.888834 -4.8649945 2.5186722 1.6050272 6.8977504 -0.8648792 1.9627923 3.703032 3.464358 -0.43070778 4.5438404 6.42563 5.5754957 5.829338 2.9589531 -1.2192527 1.1256933 5.005193 1.0369802 -0.7640029 -3.3008485 -5.5799937 2.4128857 2.1917193 1.4540312 -3.2691371 -2.1627092 1.5129384 4.663465 -6.312248 -2.4876225 -0.44114536 1.1999418 -6.824218 -1.6250118 -0.6671283 0.26936924 2.8433542 -0.5604002 -1.3367497 6.010378 -1.6308956 1.57321 3.3782482 1.0479947 1.1142389 -1.0387999 -7.612204 -5.076118 -2.527721 -5.515397 2.740267 -5.6741257 -2.3637004 0.42963073 5.150333 -1.013191 -6.1488714 2.9728649 1.3569909 -1.6201587 3.6685016 -0.83109766 5.9573445 4.630113 -2.017045 1.5264993 1.579074 -6.474572 1.9204819 -5.0016365 0.09980376 -6.6157966 -4.7951546 1.1891136 -2.4053414 3.5691617 -0.6174766 -0.38975585 -2.2228703 -4.1570783 7.4766583 6.397051 -3.299671 -2.2319975 0.22116292 -2.9712183 -6.4046693 -10.816437 -4.4459515 -0.28135997 2.5321407 -0.28331596 -7.3621197 -10.40333 -0.7393229 8.487255 4.1205606 0.26017252 -2.361355 11.005665 1.0459176 -3.5366433 -8.855589 2.556554 -3.229318 0.8195698 5.448982	Mibolerone is an androgen that is nalandrone carrying two methyl substituents at positions 7alpha and 17. It has a role as an anabolic agent and an androgen. It is a 17beta-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane.
73111	-7.0272417 15.1537485 -1.609513 -3.2648933 -0.9474248 -30.951666 -6.9962635 3.6357288 9.693762 5.203176 9.906606 -18.919973 -8.49331 23.53142 14.783381 -0.9674478 13.519945 -3.9240265 -38.418762 18.786503 -8.633131 -19.989288 -6.4638495 -17.121902 -4.5581408 2.4741826 -0.014128953 19.2667 -1.0442919 -10.448204 1.3891144 -2.9865775 10.97036 16.101679 15.012019 7.564973 -1.7348695 12.249256 4.1016746 -1.7479165 -14.60082 7.106646 -2.2626054 -11.051503 1.4172516 -5.9505553 11.656638 -1.3751038 -0.05332777 25.46263 17.263083 -3.250401 12.5162 7.0835695 11.521384 2.9043999 -13.237198 -0.18997222 -6.6725674 -3.1828823 -2.881697 -7.8987513 -5.9412494 7.4826508 -8.9976 -1.2265189 4.451785 10.292944 -5.8312397 0.89048827 6.6320987 5.855998 -9.153543 4.2128987 -3.420638 -13.818092 -26.541437 24.592249 13.419862 16.145447 -3.2901218 -14.347371 -2.7605429 3.2135286 3.6604033 -5.363452 6.218084 -4.3263946 19.024246 -8.449724 -2.8792605 -10.282822 -2.5543945 4.2433434 1.6304517 -2.460226 11.028682 3.5717292 -10.107868 -4.0790873 7.089735 -13.237709 -24.984118 -3.0240955 17.889328 3.9391482 -2.335041 -4.6546674 3.7505252 2.9397483 -9.615469 -0.7322348 -0.2838655 -7.1477733 24.551819 -15.780082 0.6256794 4.172625 13.281771 17.954775 15.285186 1.894794 -19.625172 -7.2336187 18.454506 -26.065643 22.93613 14.989524 -17.730322 9.704453 4.9813433 7.1509585 -24.336338 11.767114 35.446884 15.762778 2.5462227 -9.586193 18.657381 25.940924 -14.731843 -2.4127111 0.504899 9.309789 34.90795 -16.779453 -11.995426 12.787196 -22.322792 7.9494805 23.903845 -5.0548806 -33.419277 7.151532 -3.3240721 9.552921 27.722105 7.3618755 13.776962 -17.828888 -19.680128 2.3740427 -9.95404 -4.5122924 15.239098 -8.949838 41.63058 12.665433 -13.549645 -9.266842 3.3690228 6.845184 18.570807 -6.8920865 -0.09478511 -2.339317 16.920195 12.66924 -8.325491 5.8124523 -0.30008128 -1.5215552 -22.53892 -6.3983994 6.6052694 -7.530614 -8.605102 -1.3592799 1.2717332 0.107234284 13.250179 2.3089433 4.0737762 6.165551 -13.380294 4.423475 9.461342 -3.3447137 0.59077334 -0.2973268 3.7339442 -16.162634 7.6417313 17.275537 4.164113 0.13981813 -3.8846252 -4.8909135 9.21462 11.204363 0.8642157 13.674248 -5.086982 -4.290521 4.9456196 8.169217 -4.8725863 6.116152 5.9902043 -12.273526 2.7906966 -14.917785 -10.572286 6.660012 -13.863649 -12.26889 1.4520242 -1.6512909 7.444821 -5.8857665 9.1820345 19.816277 6.2567225 -3.5938845 -8.689023 0.69491464 5.825987 -0.037747793 -10.686314 -9.742474 -5.45475 -14.297949 -11.555139 0.903141 6.687479 -5.6191163 8.597221 -5.622414 -6.847409 -1.3032076 9.138168 16.415245 -0.93395245 5.834152 0.94712955 7.7801466 7.761629 -22.56889 -3.2086968 -6.1978583 -8.79726 -16.168627 -7.008662 4.3087025 -12.020961 -4.126771 8.122147 4.7140965 7.657887 5.017936 5.125529 -2.7665594 2.4539292 20.84114 29.70625 8.050413 5.7685246 3.1738288 6.9687004 1.6666623 -17.009445 -15.430405 -5.726673 9.755954 18.630726 -16.97798 0.91927516 -5.7354693 22.4547 4.5819297 2.8628454 -2.7834692 27.58366 -3.353839 8.3905115 -19.222523 6.28692 -7.4667573 12.166741 15.921996	Sennoside A is a member of the class of sennosides that is rel-(9R,9'R)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'. The exact stereochemisty at positions 9 and 9' is not known - it may be R,R (as shown) or S,S. It is a member of sennosides and an oxo dicarboxylic acid.
136081	-0.43807748 2.8463285 -2.0927036 -1.2781277 0.9917995 -3.2165887 -3.370926 1.3542428 -3.698866 1.6199775 1.4252267 -1.7686676 0.8043649 3.0980484 2.082338 -1.2995784 0.34548122 0.89503515 -2.9878182 2.0863764 -2.1394866 -0.29447567 0.90705454 -2.132946 0.36961004 0.0020611286 -1.7762817 2.175814 -0.99980116 -1.9573343 -0.86460656 0.13893223 1.4745458 1.3062112 -0.63801986 1.8075732 1.0385534 -0.3567218 -0.60701317 0.36348972 -0.99548185 1.6615399 1.2114651 -0.43037406 -1.1358106 -1.1326284 5.141216 -3.1927857 -0.7738234 -0.50755787 2.2662337 1.015979 2.1735358 0.8584379 -1.895168 -0.15880585 -1.281123 -2.8752303 -2.5744202 -0.33704805 -0.5896776 -0.7987164 0.6533746 1.175314 -1.9186171 1.0154006 -1.3337753 0.16475281 -1.4185696 0.5971613 0.14813283 3.2456286 -1.7506094 -0.41627008 -1.756236 -0.5930928 -2.976764 2.138666 2.6925046 3.4399264 1.646949 -1.0681791 1.1398461 -0.13289392 -1.207772 0.6322726 1.5537366 -1.094725 3.8435907 -0.7099201 -2.5259004 -4.3469253 -1.0093926 1.3673854 -0.3035558 0.8861794 -0.64382875 0.07894832 -2.924859 0.48327065 -1.6919808 -3.1750886 -1.7270279 -1.7743477 1.9275278 -0.039163396 0.009362519 -2.5759237 0.9419753 0.33027354 -1.1280447 -2.5535467 -3.459178 -1.2209817 2.469008 -1.5993445 2.3624213 0.5739441 -0.6952324 2.93028 1.284231 -2.0957565 -1.9339526 0.33151728 4.6980634 -3.4604547 2.079484 2.663511 0.509728 0.84817165 2.6739926 0.24834278 -3.4265578 0.2948104 2.963177 0.28410298 -1.5525587 -3.6031504 -1.8650986 1.9614811 -1.674632 0.14815924 0.07075761 2.0432622 4.927009 -2.206232 -0.1919108 0.83126473 -4.415238 1.1336768 5.2947073 -3.3785765 -4.905695 1.4306682 -1.3127106 -0.91227716 0.5437703 -0.41220123 -0.20211615 -5.3400855 0.82123256 -1.0427277 -3.1723812 -1.0560875 2.2951937 -1.4068931 4.498198 1.5668955 0.3850247 -2.4571497 -1.1373543 -2.0801828 3.562976 -0.14580894 2.4884143 -2.5593758 1.9269304 -0.73205656 -3.2524562 -0.5191063 4.872557 0.11759415 -1.7779452 -1.2617081 2.6632519 0.63124704 -3.658299 1.1325784 -1.9961541 -0.6114652 5.7975445 -2.3481393 0.30742267 -1.659087 -2.9851806 -2.2525585 1.816383 0.07436179 -1.3472383 -1.128957 1.643193 -6.166698 1.8429229 1.5188894 0.432083 0.9073842 0.12198374 -1.1506858 3.5797014 1.4060943 0.6386083 3.7708254 1.017795 1.8991033 2.8754396 2.058931 -1.1330215 1.9466485 -1.4549984 -1.9596288 1.9453082 -4.715994 -2.823915 -3.607217 -3.5749507 0.80694807 3.2767842 -1.3265057 0.3422979 -1.6501119 1.3176783 4.3798018 1.4602153 -1.3949783 -1.4562877 -0.021814145 -2.258792 0.85112023 2.0077024 -0.57741153 0.6191322 -3.4004495 -1.8384981 -0.41795433 -0.8457518 -0.2691429 2.0035288 -0.032710087 -2.596953 1.9100447 0.7837911 3.3781364 2.2626572 -0.9839021 -2.4389699 1.0564392 2.417455 -0.7784691 0.34908494 -3.93715 -1.4207319 -1.0716332 -3.1148603 2.4546964 -2.23654 -1.034128 -1.4613159 1.2352178 0.2876913 3.4015932 0.53943545 -0.21730259 1.6582991 3.4231744 4.491986 -2.77651 1.8655306 3.5482204 -0.43103212 0.04352583 -2.8153472 -3.3536563 -2.1225817 3.9716775 0.9676752 -1.2407911 3.1636248 -0.5637811 1.2301223 -1.0645878 1.074258 0.3997613 2.0891252 -1.0671165 1.0369647 -2.3537776 -0.07125828 1.4158187 0.30242926 1.041759	2-benzothiophene is a benzothiophene in which the benzene ring is fused to the thiophene ring across positions 3 and 4. It is a benzothiophene and a member of 2-benzothiophenes.
56625777	-0.27772963 5.5328064 2.1144514 0.107063144 -0.085996844 -14.358145 0.4692902 -0.94674736 9.607224 3.1748807 -1.1783117 -3.8827882 -6.9403663 6.5973277 3.2052326 0.6526065 4.612206 -5.5722256 -17.897047 7.985341 -3.922181 -11.566322 -8.051088 -3.629484 -7.872986 2.1702197 1.0320344 5.0243015 2.0856202 -3.6024046 2.3652267 -0.6651581 3.3419993 6.7885904 13.287098 -0.31944802 -3.0790436 6.42299 0.4630881 -0.36534053 -10.092512 2.5717618 -0.38624677 1.7066046 -1.8380417 0.044312388 0.72450155 3.6587064 -1.8791075 15.202831 5.1850424 -2.6822753 6.744048 -0.09861709 10.371774 1.4254127 -2.7485826 7.504756 -2.183928 -0.6914534 3.5737634 -6.369523 0.18547669 5.0216737 -3.8857946 -1.578698 2.8394086 3.7586682 -1.1438243 -7.1793933 0.64431816 3.2768083 -5.7698545 3.5815747 2.0475693 -4.487415 -11.343338 9.242751 -0.2973401 1.109178 -6.084168 -6.194664 -2.9480238 1.728309 2.5299532 -1.7559254 6.70312 0.99521583 5.6606684 -3.340742 -0.40294248 -1.8661748 -0.3009546 1.3618045 -1.717838 -2.6956508 6.3776193 1.5458076 -0.12161725 -3.3829522 6.3402634 -0.9280375 -9.83157 -0.8923136 9.110972 3.3055277 -0.5421797 1.6067778 1.3350872 2.6598642 -5.2373915 3.8844626 4.103691 -1.5759212 11.896493 -7.389139 -3.5457408 3.6986403 8.534545 4.8737545 6.763159 1.5860636 -8.720618 -3.8857977 3.7914383 -14.131995 9.970977 6.3796606 -10.264318 5.6873903 -1.4686835 3.223297 -8.314759 9.155295 15.893138 3.511376 5.2674747 -2.3243194 9.704489 9.903752 -4.4773135 0.8112503 2.9670596 2.1982348 14.445051 -3.8193824 -6.219573 10.883722 -8.788941 1.4381347 6.99987 2.6222994 -6.300213 2.2291589 -0.35889173 5.020189 13.468097 6.2695813 13.056685 -4.015739 -12.836957 0.76846266 -5.3560877 -0.73357177 3.05419 -1.7160989 20.317806 5.276774 -6.574411 -1.1830863 6.189109 8.1258 5.7625318 -2.1950717 -1.7987874 1.7185978 8.242125 7.6824813 -2.4269302 0.94011873 -8.139622 1.0423616 -8.642235 -0.09877078 1.4254384 -2.4520617 4.4170785 -7.239939 1.3422813 -1.7009513 5.2847314 3.8513517 2.1513646 4.3596663 0.65941846 6.347488 1.31108 1.5008365 1.5965493 0.82313526 0.7159339 -0.16594943 4.084129 8.999989 4.2555666 -0.4780696 -1.6247025 -0.18223265 -0.14584953 5.738754 2.530265 -1.6206548 -6.2602696 -2.3629646 -3.9965737 6.5074205 -0.48814785 0.01503282 2.9079866 -5.691881 -0.7957614 -2.598182 -0.7720875 6.945282 -2.0277843 -7.5887017 -6.7617326 1.4131861 3.7157223 0.75456715 1.6191723 1.0508078 2.6321092 2.9965622 -2.4158309 0.6253684 8.08064 0.62114716 -8.763264 -4.5255785 -3.8134277 -2.8162725 -2.2734797 0.52497244 7.165031 1.817042 0.9019025 -4.455391 -1.5717502 -2.4056613 2.2552562 2.5216935 -5.073769 5.0534983 5.0489426 7.105135 0.40309232 -11.176132 -5.226382 3.3266542 -6.3337116 -3.409444 1.7854813 0.22915217 0.7821827 -3.1724641 5.364726 2.1657517 5.8372693 0.409993 0.5609943 0.9414735 0.02022085 0.10330816 11.216575 10.769787 0.150577 -5.154204 4.061538 4.767742 1.260888 -3.4484358 1.176091 0.12779641 6.2760687 -7.1532226 -5.1816645 -4.538399 8.141546 2.9907355 1.6614401 -4.962793 13.871334 -0.7529176 2.6772213 -10.885008 -0.9482868 -3.8202946 5.210184 3.040818	Alpha-D-Xylp-(1->6)-beta-D-Glcp is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted to its alpha-D-xylopyranoside. The disaccharide unit of xyloglucan in plant cell-walls. It has a role as a plant metabolite. It is a glycoside and a glycosylglucose. It derives from an alpha-D-xylose and a beta-D-glucose.
220119	-0.9392794 3.9824317 -0.28677052 -2.0147784 -1.357151 -2.1519885 -4.8263445 1.8270699 -5.010259 3.3642392 3.8096075 -2.1143885 1.0167487 3.3048458 1.8341981 -0.12480874 1.8204939 -0.40335944 -4.243414 2.2803648 -3.4842696 -0.5102016 -1.0334089 -3.3584332 -1.6438885 -0.560785 0.042021085 3.9589446 -1.3944378 -2.535421 -1.1156123 -1.9469799 -0.9060806 1.0359569 1.4202545 2.6464627 1.2594597 2.229553 -1.6414336 0.97703683 -1.9782097 -0.7743746 1.7927496 -0.32532433 -1.6230586 -1.9187695 2.7813468 -1.4256326 -1.5381801 2.4928074 3.9976513 0.66947985 1.8326211 0.8322966 -1.1243733 0.034516037 -0.83142644 0.21169338 -1.5447823 0.116513625 -0.7080251 -0.9921451 0.030815944 3.7489188 0.9451944 1.1464436 -0.47731465 -1.7414705 0.5318247 0.10992649 0.7848471 2.8840966 -1.2425053 1.4734148 -0.8500629 0.5727975 -2.4594965 4.0294523 2.251306 3.9155946 -0.056659967 -0.5807775 1.8735791 1.1087203 -0.86999106 -1.6520009 1.549943 -1.7232648 4.928891 -0.12439507 -0.71153754 -2.2775877 0.5538035 1.3448176 0.28991753 1.045144 -1.0782855 -0.74273986 -3.4159014 0.34502727 0.3862786 -1.019844 -3.0395768 -2.3925545 0.10645783 0.93254685 -0.5130738 -1.1174047 1.3312923 0.24198852 -0.8360607 -4.2221513 -4.186421 -1.2850497 0.9612857 -1.7248191 -0.2675287 0.65638256 0.6086598 2.6274235 0.18270014 0.37024754 -2.3273275 -0.42060733 3.7260296 -3.603163 0.6222877 2.5664868 -0.6479716 -0.6283927 2.8576167 -1.2941363 -4.288782 0.5864892 2.2008996 -0.31755027 -2.1169639 -2.87667 1.401356 0.6320036 -2.2962859 0.07490216 0.4683804 2.6371448 5.694242 -4.0844083 -0.15181437 1.1442683 -4.1175103 1.7449777 2.9250565 -3.0663896 -6.957194 2.5867298 1.1905587 -0.14782628 0.0751172 2.2018442 2.1377943 -3.7381601 -0.386323 0.90919816 -0.8493094 -2.4901664 1.8187815 0.8368111 3.8943243 1.7935909 0.18237604 -0.6462959 -1.4258974 -0.24137563 1.1453763 -1.5204018 1.1982077 -1.559219 4.230374 -0.3453893 -3.2299774 -1.2658559 3.7628098 0.13709693 -2.4067786 0.06970046 3.6304564 0.69546664 -4.9181695 0.49317917 -0.1780608 0.5094054 3.8697333 0.69910824 -0.7405565 -2.4093008 -1.988941 0.5887627 3.3392665 0.82469255 0.91317546 0.34242222 -0.06339753 -3.6953702 2.3878224 1.202378 0.7843604 -1.4893636 0.18102764 -2.6388648 2.737613 0.9798678 0.61991835 3.6413 0.6668087 -0.2012115 1.8823056 -0.10507251 -1.6068754 0.26602003 1.1154144 -2.009138 1.2839437 -0.81584835 -1.6344604 -0.10019538 -6.4691477 1.492102 1.5018 -0.29216853 -1.0582731 0.24084169 1.2546545 3.1113276 2.7565064 -2.0755768 0.7845007 -1.0584666 -0.18792039 -0.36256438 -0.661527 -2.1575434 -0.14725874 -1.682991 0.6719317 -1.8031272 0.4357543 -0.3426941 -0.45833546 -1.1428671 -2.9615896 2.5729973 1.1420381 4.217681 2.0244012 -0.35310295 -0.7281096 -0.93768394 3.1208901 -2.4946165 -0.74487907 -2.1235461 -0.19990462 -0.6392448 -2.9897442 -1.275495 -3.0002835 0.1617383 1.2525159 0.1685983 1.9226867 1.7649425 -0.49270523 -1.4801022 -0.7352915 2.9646733 4.6898775 -1.3011242 1.578776 3.5293183 1.1461076 -1.7669826 -5.413462 -3.3077836 -3.8854396 3.6592908 2.6643436 -1.2182797 0.7810735 -0.86070704 3.307353 0.5559167 1.2684151 1.2966048 3.9757197 -1.19007 0.7035587 -1.9039041 0.34497452 0.8661077 -0.033953317 2.5162058	1-phenyl-3-buten-1-ol is an aromatic alcohol that is (but-3-en-1-yl)benzene in which one of the benzylic methylene hydrogens has been replaced by a hydroxy group. It is a secondary alcohol, an aromatic alcohol and an olefinic compound.
12087606	-0.24364601 0.9838505 0.5551399 -2.1997306 -0.29285854 -2.7182355 -0.10713847 2.4602401 -0.87835044 1.5141275 1.6404897 -2.406199 0.2138739 -1.953641 -0.8738657 -2.3493173 0.4669357 0.33531734 -2.3592653 0.9399542 -2.289695 -2.6760964 -1.8415271 -3.3173728 -0.13908972 2.0955315 1.3803617 2.1504054 -1.7673428 -2.7075162 -1.2793202 -2.894712 0.58665955 2.7877865 1.0341882 2.0926764 -0.32551342 3.7407336 0.73679066 3.3881507 -1.6638192 -1.5339378 -0.029600605 -0.70575607 -3.8783116 1.1543146 0.39725506 1.0462949 -1.5258068 2.4064717 2.3933065 0.34409785 2.147134 2.637138 1.3486282 -0.5641298 0.71487415 -0.62816906 -0.09021241 -0.41988814 0.50972295 -2.225507 1.3412702 2.1352737 -1.5041476 0.35080463 0.86184186 0.24455467 1.8736882 -0.0048568845 1.0935369 2.2754998 -1.8373849 0.29428682 -1.0215707 -1.1313475 -2.275612 0.3343352 0.60110974 1.9756111 -1.6993449 -2.8388598 -0.54317576 1.8131375 1.1948116 -1.3637196 0.2703046 2.4489086 1.656009 -0.066129535 -0.290936 2.117974 0.9033859 1.6793177 -1.1984066 0.014272422 0.7318779 -0.6463896 -0.56640565 -0.71600884 0.63448805 0.2259025 -2.1921504 -2.055843 -1.7655402 0.099845655 -0.8070883 -1.5043445 0.8112519 1.8115554 -1.4272768 -0.53739595 -2.6835756 0.5038315 0.55486834 -0.046982512 0.909139 0.8597853 0.49711105 2.0813003 2.4442463 0.15199704 -2.2057498 -1.3407587 0.44074002 -3.1245198 2.9861312 2.5810835 -0.33572292 1.2293569 2.681118 -0.34833264 -1.8107132 1.2089021 2.0586078 0.06967184 0.6050257 0.43917745 6.251036 1.0919567 -0.9840811 -0.03239429 0.5106057 3.2699678 3.0282366 -4.418238 -0.74989164 2.7953918 -2.0638983 1.3668466 0.96960455 0.7097367 -3.6760247 -0.5548167 0.0032395571 0.98118067 3.6447244 2.61379 4.297975 -0.9251914 -5.176689 0.9128648 -1.0879837 -2.1381564 1.1688626 -2.5291934 2.9524086 2.0036657 -3.3689904 2.2271228 0.9151902 1.7790545 1.1942163 0.2855584 0.032665655 -0.5632509 4.645411 2.5291517 -2.1195118 -3.441657 2.357707 -0.62676144 -2.4632037 1.0445443 2.6032333 0.97475094 -2.3121345 0.5899953 0.7915973 2.613713 3.216992 4.0817976 0.08024977 -0.699594 -2.38838 0.65543735 1.6452708 2.2392676 1.4704065 -0.122090995 -3.9228382 -0.22340283 1.5532585 2.5894473 -0.7622326 -1.4097464 0.96551603 1.3324617 1.057647 2.1181448 -0.31101584 0.49921918 0.5667793 -2.5239038 1.6103868 -1.0180831 -3.0525742 -1.9406798 2.9232073 -0.3106026 -0.2508656 3.597963 -2.3628068 2.6244245 -4.021348 0.5360272 -0.97729903 2.062248 -2.8202863 1.2652746 0.2672991 0.5881065 -2.6238015 -1.7528989 1.0013762 0.68926454 3.314413 -0.18745607 -1.2249122 0.4810282 0.9424665 0.8055565 -0.701406 -0.13186589 0.72429097 -2.3849351 -0.6358093 0.7344305 -2.3557265 1.1760389 3.4038444 0.39030296 -1.344652 0.38859385 0.1452336 -0.55025303 2.8862252 -2.5004785 -0.059740156 -1.5802876 1.339197 -2.8836877 0.30183473 -0.7333965 0.820096 0.6970132 1.0766369 -0.88579965 2.3176346 -1.625546 -1.7284889 1.1761109 2.9147913 1.8495772 1.6958506 1.1074108 -1.0013261 -1.1249747 -1.512248 -0.7134001 -1.8504539 0.9098801 0.10278186 -1.3391045 2.2894998 -0.46857458 4.7162175e-06 -0.26125133 2.7236736 0.04449995 4.1833067 -0.5183 1.8738503 -1.1377854 0.17034896 -3.2376115 0.9347377 -0.46840444 2.799751 1.902955	5-ammoniolevulinic acid is a primary ammonium ion obtained by protonation of the amino group of 5-aminolevulinic acid. It is a conjugate acid of a 5-aminolevulinic acid.
4306558	-1.2065057 11.608424 -7.2368345 -4.716531 5.4050193 -18.24049 -17.867027 8.589256 -14.165073 15.596043 17.483568 -15.342101 0.8198094 14.019334 15.208424 -11.2787695 0.678005 2.1120071 -19.375118 7.479555 -16.01636 -5.814617 0.07447816 -10.88248 4.3469787 -0.44568136 -4.089971 12.911974 -6.9465847 -14.140382 -6.33134 -5.0324926 0.021399379 8.3372965 -2.1843863 10.2284565 1.7297169 10.359941 0.25276035 -1.9861678 -5.3749223 1.3174745 7.740438 -8.615575 -5.6685452 -3.225062 19.102026 -11.174471 -8.743521 9.969029 17.316086 1.6237261 14.518693 10.207087 -3.6022816 -0.26963407 -8.81817 -11.0890465 -12.522474 -0.8960817 7.6129193 -3.6487727 -3.2476602 -0.27287474 -3.1871765 6.3214574 1.4776065 -0.051446017 -2.514727 5.2052255 1.1771886 -2.916377 -5.7619796 3.482395 -5.4119267 -6.786648 -6.4482856 12.636796 17.16543 13.519074 9.790977 -7.964786 0.44918907 1.72314 -2.1951046 -3.8245325 2.5948596 -0.88041615 15.354015 -1.4185615 2.0466383 -9.721934 -4.071432 -0.8312122 2.3257165 4.468951 6.276884 -3.7098193 -12.986865 1.9730833 -13.849605 -5.8337874 -12.122035 -1.1010106 5.7504854 2.0235696 0.9170584 -12.791807 5.0377626 5.9326653 -17.759409 -5.9741216 -10.44995 -6.86972 10.773198 0.21217597 9.679967 4.501047 -2.9393208 17.08557 10.590533 -6.004206 -10.930557 -8.143594 20.269045 -13.865986 11.591534 10.4908085 3.3478055 7.577671 16.080503 -2.651309 -13.153495 5.031389 7.3777795 7.8471003 0.8725594 -13.866512 0.25701746 7.889366 -9.26123 -0.017725632 0.46335563 3.4087167 22.399708 -8.228454 -3.2426274 3.1927195 -10.001197 2.050521 21.150116 -20.175943 -18.872437 0.04670032 -6.7490525 -3.1658905 6.498032 -2.2549028 3.093097 -9.230289 0.07569569 -2.0404012 -12.688013 -1.3282024 16.290512 -5.2708826 17.785793 8.078059 -12.703599 -6.0416603 7.1310287 1.1198416 13.4939 0.96862423 9.292075 -6.8568563 15.511793 3.618981 -15.210222 -1.1123291 15.972907 10.418993 -12.826321 -6.2588315 7.671875 4.7472954 -18.220018 13.480915 -2.2707393 1.4131033 15.03152 0.6363299 -0.7031301 0.04131238 -11.971941 -9.5786085 11.514756 5.229463 -2.2290652 -0.34717512 -2.9657 -30.266916 4.5169377 8.185289 2.9192357 5.177627 3.2088366 -4.5444646 12.187409 10.871933 -11.12454 20.604929 7.141126 2.451325 12.276429 0.6843969 -5.473142 4.1060166 -4.225391 -10.263334 2.0502448 -19.743834 -17.091272 -5.553955 -12.55136 -1.7800786 17.276058 -4.466 9.2130785 -6.59096 7.0546117 25.073614 5.660121 -6.386519 -2.6373496 3.8002362 -2.509869 -0.28873125 1.786604 -5.5115647 0.6208019 -9.24492 -6.4158373 2.9609444 -9.818695 -5.3281584 15.015226 -2.1391973 -13.334555 5.153522 2.396759 15.798554 12.593771 -1.0411122 -11.57577 -2.0999987 8.309176 -3.8848393 0.66436446 -17.153915 2.4572215 -6.1751714 -9.553063 8.224551 -12.144147 -4.3186183 -4.898891 2.3473022 2.3824177 15.508227 4.3850737 -5.35268 3.0095549 19.167774 24.268177 -12.12728 7.634124 11.928046 8.366768 -4.164077 -16.575747 -16.08339 -8.582246 19.741798 16.376122 -6.111798 15.041976 -3.6128318 11.969651 1.578214 7.737995 4.192716 14.246088 -5.2751026 6.145891 -7.3151155 6.081219 4.320284 4.5324807 10.576895	Guinee green B(1-) is an organosulfonate oxoanion obtained by deprotonation of the sulfonate groups of Guinee green B(1+). It is a conjugate base of a Guinee green B(1+).
162637	0.5671641 2.7149792 2.1202903 -2.4536788 -4.523452 -6.196776 -0.64358735 0.8585404 -0.8731293 1.1840217 4.363359 -3.1222243 0.047491238 -0.60409784 -1.3489141 -1.5631838 -2.7585998 -0.15661106 -4.829713 1.7753385 -5.357174 -5.070505 -2.0695555 -3.0691843 -2.4615905 1.6320543 1.6238722 1.3975174 -0.73506355 -3.7308865 -1.704159 -4.663472 -0.084405355 1.7731433 2.7254386 2.4376082 -0.55217105 1.6876816 -0.7956127 6.7527456 -3.1544685 -1.4285071 -0.76684415 0.07987905 -1.1291746 2.5258415 0.62394834 0.62023246 -3.5842092 1.3388934 5.8537016 0.85456216 0.9952792 2.4831262 3.4830642 0.89604115 1.6004602 0.77015185 -1.3091409 0.46494454 0.4880393 -1.4749187 0.8917506 0.55683035 -1.4167517 1.6122513 3.0274866 0.4519062 -0.19289577 -0.6278863 2.3680744 3.2734141 -3.8401167 -1.234427 -3.7543945 -1.2659726 -2.6862333 -1.5107726 -0.39121497 2.1644824 -2.5471387 -4.4415054 -1.5715523 0.41810533 0.7525248 -3.4784536 -0.56800365 4.7424755 0.69209635 2.2007422 -0.39082688 -1.6692536 -1.9288481 1.6246003 -1.4582086 3.470981 1.8264846 -0.6067975 -2.7116942 -0.50016713 2.9696667 -1.3432415 -2.8969479 -3.3289874 -1.1239737 -2.7947416 -2.6041973 1.1374004 -0.14987221 1.0910802 -1.5415082 -2.583419 -0.7780851 0.33897218 2.6922467 0.12784734 0.3074888 -0.40431213 1.963999 0.9926955 3.1429613 -1.7944913 -2.899015 -1.867522 -0.09800151 -1.7098818 3.5089898 5.405804 -0.69725764 -0.48882836 2.4359174 0.90038735 -3.2437446 0.60724425 3.1809013 0.12067775 0.75729674 -1.7530925 5.217446 -1.2827141 -1.0156165 -0.56731755 0.30394098 3.808286 5.269793 -3.6609356 -0.13660286 1.489111 2.2206962 -0.31769946 -0.2630281 0.71365076 -4.757829 -1.4858361 1.9395435 0.6584259 4.674154 0.1794644 0.9688535 0.40186244 -3.3894362 1.7120278 0.07874589 -3.0315251 0.8924651 -4.025206 4.801587 0.7873599 -2.3072662 1.5694419 -0.29649428 2.5286744 0.6181092 -0.43643832 0.17549577 -0.06536188 4.5836053 4.019812 -0.4103185 -5.026971 2.1424022 -0.5664462 -4.375818 1.5092616 -0.46672744 -1.2646188 -2.492126 0.87375796 2.5066383 1.6083511 3.2066221 5.121584 1.7069546 -0.58295465 -2.3290086 1.7915859 2.7505157 0.8053332 -0.96795034 -2.0462878 -2.4906766 0.77318364 2.2056246 3.135578 0.41783357 -1.1222888 1.8164955 1.1665535 3.1461785 2.1521552 0.6363953 -0.9127556 -0.7127658 1.742702 2.6707876 0.67931527 -3.6595411 -0.8023444 1.5785288 0.57159543 0.41096994 -0.054296874 -1.286259 2.2372973 -4.8087554 -1.583652 -0.049807213 0.6600663 -2.3152714 1.5451283 0.76337755 3.1883566 -2.0772238 0.7266654 2.2964044 -2.7526047 1.3870147 -1.515586 -0.88817775 -0.745618 2.2088435 -0.6856124 -1.4567171 -0.7371835 3.840385 -1.1611203 -1.0230819 1.848784 -1.9751521 0.9939345 3.4407773 2.6583064 -0.9302528 3.7187054 -1.6181726 -0.35446644 1.9028763 -2.485264 1.9646441 1.3765266 2.0102384 -2.2885554 1.2638178 -0.2364199 -1.1338518 1.5178388 1.402536 0.7066743 4.145257 -2.5758727 1.6501474 0.5870056 1.8216387 4.6618633 4.9676924 2.1503127 2.9363647 -1.530913 -2.4336138 -0.7064654 -0.70336926 -1.0080088 -2.404525 -0.23327404 5.0246162 -0.6705611 -0.6715743 0.2276812 1.7870481 0.98257077 7.01385 -0.13853237 3.9900696 -4.7574368 -1.6474516 -3.5800834 -2.932688 0.65626985 5.99587 -0.037308373	Sodium L-tartrate is the organic sodium salt that is the disodium salt of L-tartaric acid. It has a role as a food emulsifier. It contains a L-tartrate(2-).
50909816	0.66450644 4.0331755 -0.22831964 -4.8071356 -3.6204183 -7.103257 -0.59169 2.7981157 -3.48044 3.4382546 5.060733 -3.4568903 0.93547624 -1.0443627 0.81995815 -5.411067 1.3596556 -0.7273267 -4.628722 4.1741986 -6.766284 -6.7029595 -3.203243 -5.116798 -2.077584 2.233937 1.3912872 3.1283903 -1.6581216 -7.992756 -3.1300535 -3.9243305 1.8400183 5.367266 3.0896873 3.3022385 0.44316188 2.275749 -0.32654285 6.1891665 -5.49024 1.3075365 5.457267 -1.8588024 -5.142012 -0.013616984 4.182258 -1.4414135 -4.0099816 1.8173379 7.7727375 -0.098373756 4.228611 4.1949086 2.071433 2.928422 0.74116343 -2.15143 -3.7221577 0.12632512 2.495795 -0.9109955 0.34463814 3.8211143 -4.54263 3.6495898 2.0131366 1.7464118 -0.39443246 -0.38376874 -1.4501898 6.4135 -7.433039 -3.0394735 -3.5132883 -3.7037444 -4.772752 1.1382911 0.9616287 6.047711 -1.4173427 -5.774851 -1.3229489 3.631092 1.5260236 -1.9610674 0.30655006 1.3302578 4.173015 0.62024665 -1.4844444 -2.9239013 -2.5450704 4.2861443 -1.6996832 3.6492388 1.9242116 -0.10397761 -6.8222365 -1.584551 2.8916118 -6.026629 -3.8777328 -3.2163153 2.1288679 -1.0080056 -1.7364941 -5.92636 -0.9629185 4.9521303 -3.2586982 -1.7955074 -4.9617844 -1.8714685 4.232458 -2.9879737 5.134115 0.17727974 1.2986699 5.122209 2.2919257 -2.7063634 -3.9033089 -1.3264633 6.56201 -8.2599325 7.499418 6.087181 1.9726802 2.0635507 6.357903 -0.33449736 -7.506498 5.301014 6.2959094 1.737869 -0.08668384 -3.1539373 7.6421547 1.9063584 -1.8053323 0.7093285 0.820816 5.551957 10.478461 -7.779366 -3.0091765 5.196483 -3.362984 0.99768466 4.2887087 -3.6116915 -6.9397674 -0.16004904 -0.6252329 -1.1557587 5.7403307 1.393532 3.926765 -6.935057 -5.6052155 0.32720768 -4.8423996 -2.6253722 -0.024229467 -5.931854 12.630249 4.7183056 -6.0236654 -1.0473588 -0.8124042 2.0668697 4.5158486 1.9439912 1.5686154 -5.1550617 5.5693593 5.4102874 -4.88112 -5.0427437 6.681647 0.8163968 -5.656331 0.7423289 2.3314612 0.04680927 -7.466328 3.8780594 -0.30635354 1.9731598 10.658526 3.5859442 1.7161074 -3.3057585 -2.8980694 -1.0545965 5.2724295 2.3127224 0.37394792 -1.8512803 -2.570874 -5.0873485 3.599806 6.8476763 -1.7312955 -0.95731896 4.383112 0.6028939 3.610141 5.063934 0.7036837 2.5662837 1.18553 0.21571758 6.9945784 2.3430214 -7.1531157 -0.22583148 1.1626623 1.4709711 4.909155 -4.536268 -5.2066607 -0.7840366 -8.832965 -1.0123224 3.2785206 0.049909092 -3.968869 1.1814044 1.3565547 7.1615615 -2.0260215 -2.4606433 1.062176 0.26962477 0.26205528 -0.73799825 -0.11090695 -0.63063335 3.4350863 -2.7494948 -3.9353218 0.41765437 -1.164173 -4.5493693 2.4523878 1.7933564 -5.823078 0.39420578 4.691033 5.4591866 -0.124384984 0.4660852 -2.6619804 2.958116 6.256963 -3.7840014 1.5850061 -5.4469624 -1.7271025 -3.252553 -4.701242 1.5183439 -3.6815019 -2.5338488 -0.56379944 2.5412683 6.1320257 -0.15995413 -0.92238426 0.9091948 4.4988837 9.406113 7.860641 -4.165957 2.668764 3.5994625 -4.3622723 -2.3175697 -5.4429765 -3.5769188 -3.7832289 3.2519403 5.313536 -2.5014932 0.5849829 2.5043037 5.103018 -0.1630559 11.278675 -1.9008496 6.5707135 -2.2275157 -0.87110263 -7.735319 0.34847492 0.76854014 4.773892 3.035357	Benzylpenicilloate(1-) is a penicilloate anion that is the conjugate base of benzylpenicilloic acid arising from zwitterion formation and deprotonation of the remaining carboxy group. It is a conjugate base of a benzylpenicilloic acid.
70697919	-0.2785196 2.165854 -1.476068 -2.1256106 -1.8818166 -4.9988694 -5.950835 4.990203 1.3822795 3.8403587 8.590882 -7.6540995 -3.817342 9.672925 5.603967 -5.682864 8.648716 -0.23257059 -14.246506 2.872005 -3.189766 -10.272327 -3.9500203 -2.0560868 -1.4979476 0.8537546 -1.9015629 10.589564 -2.5081532 -7.5874143 0.16607866 -1.9012712 2.5223877 3.9797273 4.842253 3.1913373 0.3557318 5.408358 -1.4924866 -3.0164278 -1.147744 5.253144 3.3449216 -8.785075 0.81362134 -2.9303286 4.7143297 -2.378006 2.1786864 6.257803 5.296361 -2.845488 6.8150616 4.400335 -0.3060746 3.554643 -5.62009 -2.9358344 -4.220652 -0.30714425 2.6405501 -3.0797033 -2.5953531 6.5849795 -2.7052257 -1.2012863 4.344425 3.7359405 1.8099406 0.84211993 -2.1683092 -2.2914858 -4.136405 1.749171 0.2847819 -2.3497815 -4.6350102 11.746394 5.3379436 7.4303584 0.20296453 -2.6037807 1.2624826 2.40985 0.24874368 -0.5828967 1.3450589 -2.4013314 9.371991 -3.0827541 -0.48905504 -5.1281734 -0.5874413 -0.79935175 1.5448121 2.5408287 1.6282145 2.962659 -3.2338698 -1.6551279 -2.5197186 -9.291686 -5.869755 -2.0115588 4.945491 4.899492 1.34829 -7.06527 2.3440602 1.6057135 -5.1240535 1.6675173 -4.2989597 -2.199102 8.859135 -4.8871155 -0.3850281 -2.0467105 3.5480874 10.465493 5.029695 0.95472395 -4.0832405 -0.87522453 8.954567 -11.679485 7.6117063 4.7160063 -3.3595052 5.8066063 3.6864803 1.305512 -6.556774 6.1162343 11.34311 4.3470774 -0.8044517 -2.1346874 3.2441785 9.285957 -3.247283 -3.404642 -1.9913518 6.0119987 9.301856 -7.690696 -2.5506215 3.76857 -8.006776 -3.3668854 4.5932584 -2.844924 -12.391872 2.6295621 -0.45174766 -1.0628085 4.6184745 3.2644615 4.7344522 -8.846287 -3.1182907 0.81410503 -3.2651224 -5.9658227 5.2906685 0.022619516 12.007005 7.226449 -7.638477 -4.028689 3.0994315 4.8316536 4.515345 -1.6431856 -1.9314346 -2.842745 3.6443048 2.7607176 -2.9145012 1.4966252 1.5740478 -0.12172484 -8.61939 -2.233556 2.496988 1.5917349 -7.989499 5.099883 0.7930182 0.39071804 6.6482897 -1.5417726 -1.8534262 0.22009635 0.33905667 -3.2525628 5.627919 -0.35771537 -2.2378447 -0.16295692 -0.5566526 -4.8471713 0.8653022 7.968645 -0.6587372 0.6265364 1.494174 -2.3386116 4.234603 1.9733794 -2.716532 3.6961784 -0.7261206 -4.4976196 4.139577 2.022768 0.19030371 3.5821164 -2.1886795 -1.1558932 2.7536297 -8.677535 -7.0577836 -4.0650167 -6.248814 -1.6471881 6.4914546 -1.0522397 3.1129134 -0.4477043 2.8241384 8.144973 3.8164752 -2.9472854 -3.3448496 -1.6941506 1.8927519 1.2701083 -3.7051637 -6.94029 1.7983776 -3.2978716 -7.0235023 0.177158 -0.30942523 -2.3934753 3.427598 1.6667011 -6.95543 -1.3459737 2.0012922 3.820676 2.989626 -1.5956838 -3.5014586 2.3918495 3.410044 -3.7477567 0.004919663 -8.087662 -2.252301 -2.6565287 -3.4405794 6.112781 -5.1474934 -1.6606576 -3.3403986 -0.23603691 1.6811509 3.417505 4.349274 -4.7055326 0.55056566 7.7912498 12.710058 -0.14951581 2.3053346 6.202399 -0.078214176 -0.7595199 -10.694107 -5.117892 -3.6514912 8.070026 3.4067862 -3.3491664 -2.2827368 0.8108658 10.899899 3.9205568 4.246703 0.55191696 12.025448 -1.0244447 0.59359616 -7.817549 1.2772644 -0.25119758 1.0233625 6.409848	Oxypeucedanin hydrate acetonide is a furanocoumarin that is 7H-furo[3,2-g]chromen-7-one substituted by a (2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)methoxy moiety at position 4. Isolated from Peucedanum turcomanicum and Angelica dahurica, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, an aromatic ether and a dioxolane.
15939655	4.5710144 2.9504805 -1.6698592 -1.9344457 -3.952032 -0.8274369 -3.0786731 -0.97260636 1.2028946 4.6173525 5.6606007 -3.639495 -0.91906214 8.760075 1.7493266 0.3932139 8.206741 -1.393604 -4.261761 3.3620849 -1.4734236 -6.2770076 -5.0524244 0.7350789 -3.8391244 1.3943846 0.06270351 8.788959 -0.23797783 -4.4839363 1.9512664 0.9722585 -1.5437015 3.7387075 6.218581 0.60636705 -0.6361754 2.542624 -3.655964 -0.78737617 -3.534369 3.0108376 9.015789 -2.7202733 -0.24231501 -0.90446067 1.5462571 -1.6428093 -1.2699196 2.123477 3.7572649 -4.268042 2.1571736 -0.1215779 0.43489796 5.7421603 0.62252814 4.2329974 -1.037359 0.5548376 4.19403 -3.4135509 -3.4600692 6.8954377 -2.3373916 -2.20327 1.1644765 3.1181993 -0.2028405 -2.5577605 -2.2815533 0.12724118 -4.139462 -2.3439708 3.5637338 -2.130383 -0.37484384 6.010765 3.9424725 3.3662574 -1.6232909 -0.7905922 -0.41737577 5.5578485 1.7648722 -2.8862903 1.0409513 -4.162224 7.1691256 -3.5750017 2.298075 -0.7220493 -2.5016747 0.8737124 -1.4383055 4.893471 -0.8155926 2.0660222 -3.6200433 -1.7764723 0.7321439 -8.890106 -3.641439 0.47539526 3.137276 3.3245943 -4.411007 -5.55139 -2.827344 4.763999 -4.601462 3.2401676 1.5493445 -1.8572003 4.651478 -3.4173343 -0.26713327 -1.0178493 3.303314 4.792953 1.2531637 2.9904974 -0.43808728 -1.4489561 5.894148 -6.9011507 5.0786543 1.8041735 -1.4656426 5.539935 1.2443165 1.1467535 -7.0959806 0.9513739 5.509321 2.4734876 2.3343034 2.7007358 5.851385 6.2765155 -3.7436721 -0.03731689 -0.705433 2.650366 -0.052769303 -4.469267 -4.9456124 2.913889 -1.2953234 -0.34251934 -4.080671 -1.6736634 -4.783796 1.1131797 3.128666 -2.3572195 2.1917076 2.511123 2.831001 -3.39323 -2.5536537 1.1565788 -4.0383115 -1.5313561 -6.9623604 -0.14682223 4.4440413 2.2837968 -3.4479764 -2.1958916 0.31975907 2.978744 0.33428827 1.0883498 -2.1996531 -1.607523 -0.8803763 5.432894 -0.5392456 2.3755677 -1.6285927 2.657257 -4.721653 -0.11012895 1.7819251 -0.18827367 -4.136208 2.350223 0.4630495 1.0999098 4.0276213 3.3114223 3.394463 -4.048427 2.3028774 0.16732727 4.0048857 -1.5665922 1.7606947 1.9104674 2.6603804 1.5574785 2.8919253 4.451941 1.9188135 3.3438816 3.1798859 -1.3737956 1.6414014 3.2464447 0.7724725 -0.38728628 -2.790006 -2.5447702 2.489108 0.69928885 1.5671017 -2.1128895 -0.56447816 1.9903773 3.27194 -3.3739338 -3.2401764 -0.2595427 -1.4923911 -4.4400716 0.2627989 0.75059766 0.2938691 2.6605408 0.59459233 1.4160038 2.7859786 -3.1605334 1.8049603 1.7658058 0.8846601 0.10854663 -1.1208209 -6.9430847 -2.3236654 -0.17284894 -3.6738582 1.4790251 -4.2363486 -1.3837523 0.5464063 4.377482 -1.459468 -3.1876907 0.37204355 1.3319339 -0.7755963 -0.044307187 0.11570425 3.9550269 3.4331677 -1.3750517 1.3264714 -0.60816884 -4.719368 1.2335732 -3.711482 0.32637194 -4.3886657 -2.7275093 1.093514 -0.8927186 2.5859194 -0.7505306 0.298435 -0.55788904 -2.0269418 6.3937473 2.6943798 -2.496236 -0.972504 1.1777303 -2.005841 -4.2642603 -7.19532 -1.6770384 -0.8452209 1.2726365 0.27465135 -3.7527416 -6.0333652 0.19729722 6.09563 2.6016765 2.4159827 -1.2576122 7.284093 1.3907375 -3.2917545 -7.5899186 0.995028 -1.5193183 -0.18788077 3.6432197	Delta(6)-protoilludene is a tricyclic sesquiterpene that is 2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indene bearing four methyl substituents at positions 3, 6, 6 and 7b. It has a role as a fungal metabolite. It is a sesquiterpene and a carbotricyclic compound.
7638	-1.7126211 4.1747875 -0.81197214 -3.1114073 2.4718163 -5.611193 -5.8145113 2.6156015 -4.5705824 1.7522966 3.5409813 -3.4040747 1.3146964 4.6722255 3.5635886 -1.5109605 1.0613972 1.2049032 -6.3195653 2.7139928 -3.422135 -0.9504537 0.14279786 -5.9733615 0.6109351 -0.8068155 -0.9963046 5.5294437 -2.3632617 -2.5653398 -1.3354604 -0.9973984 1.946092 0.82231903 -1.493927 3.1219888 2.6192894 1.332686 -0.70952046 -0.52771366 -2.7835793 2.6717563 2.926746 -3.1086574 -2.1312065 -3.4752092 6.046209 -2.7707393 -0.7244033 2.5783477 5.5844226 1.0604107 2.327394 1.2679809 -2.7411866 -1.0049189 -2.8648078 -4.669118 -3.9077117 0.305578 -1.7937807 -0.17602813 -1.272926 1.1635313 0.2270033 1.5793345 -1.5180455 -1.6838171 -0.9687401 3.0163472 0.04407397 2.5117743 -0.7610975 2.2716837 -1.8753564 -1.524967 -3.0115504 4.964666 3.1053007 4.509814 2.4052324 -2.2414875 1.5498321 -1.569851 -2.1274753 -1.2969906 2.02334 -2.015745 6.2666163 -1.1988683 -0.86868566 -6.1154075 0.13648704 0.55857193 1.4487578 0.23858647 -0.58721644 -0.28961968 -5.775179 -0.028759204 -2.1462016 -2.2078733 -3.8742728 -2.6022923 3.285968 1.7472062 0.6266677 -4.3257995 1.4015372 0.9513879 -1.6499705 -4.440656 -4.17038 -1.6676764 4.8614364 -3.3039434 3.6241686 0.36590582 0.0062752087 3.3717356 0.5771327 -0.4757113 -4.3248377 -1.0375228 6.810703 -5.6483994 2.2984345 5.243955 1.1198194 -0.06102915 4.415951 0.4024595 -4.481271 0.96934265 3.9700735 3.6168454 -2.62782 -3.8350885 0.1951294 2.0124018 -1.5977463 0.47343898 -0.11925144 2.867971 8.614444 -6.0772605 0.06401667 0.6382996 -4.7463427 2.3118083 8.57687 -4.7834587 -8.42548 1.2150617 -1.8891518 1.2028395 2.4841065 0.15666667 1.1546714 -6.2964377 -1.35889 -0.887507 -2.525304 -2.2172954 4.5326915 -1.6892418 8.8578005 2.6533594 -2.1257887 -3.1833813 0.0003730692 -1.4730057 5.337309 -0.73818916 3.194156 -3.9652228 3.1393197 -1.3819686 -5.923878 -0.08222702 6.3673906 0.055128485 -5.0278487 -1.3958896 3.3521564 0.7729444 -4.7847447 1.8968618 -2.330365 0.7789627 5.4135194 -2.4498067 -0.4282416 -2.1139686 -4.5168133 -1.7898816 2.3609333 0.15432957 -0.7936339 -0.6738391 -0.09502512 -8.242719 1.0136143 2.1963637 0.5864862 -0.25765586 -0.17631121 -1.4291787 4.985668 2.3084722 -1.2820725 5.1948633 1.7040911 0.5850507 3.4454954 1.1655273 -3.1601744 2.5442293 -0.08923921 -3.1827369 2.6705506 -7.405337 -5.4892755 -2.5999317 -6.4718423 0.8413791 5.641779 -1.117102 -0.31700957 -2.4344103 1.4809799 7.371228 1.7845342 -1.6842551 -2.9797215 0.041705985 -1.8898835 0.21502464 0.9412654 -0.9537991 0.19877398 -2.8934112 -1.6560351 -0.17345546 -0.17255524 -2.6447184 2.4006155 -0.71599233 -3.0336819 2.8242147 0.3213642 5.0506535 2.7160587 -1.3173554 -3.7953227 -0.28202128 2.4932468 -4.1309214 -0.4161114 -4.593884 -1.1565568 -1.9632194 -4.851606 2.0844483 -4.7791104 -1.9322921 -2.5660164 1.2458377 -0.06920946 3.9401922 1.4837658 -1.3171182 0.62398964 5.7071304 8.513003 -2.9392898 2.2531743 3.570604 0.65961546 0.05025664 -5.0057883 -7.0010977 -4.534644 5.1402774 3.176476 -1.6837448 4.736743 -0.97541815 4.2772675 0.053999793 1.3290616 1.9972979 5.07873 -1.1888347 2.3533618 -2.6246614 1.6542876 -0.3000527 0.29354784 3.3760216	Monobenzone is the monobenzyl ether of hydroquinone. It is used as a topical drug for medical depigmentation. It has a role as a melanin synthesis inhibitor and a dermatologic drug. It derives from a hydroquinone.
7058166	5.5909286 13.28088 1.7691666 -0.12113943 3.6451614 -17.264357 -1.1015129 9.241624 8.075703 5.858144 8.635034 -7.8250594 -5.610527 8.821063 1.4831345 -6.0490847 1.7210268 -0.5442482 -17.534897 7.8745985 -10.0598 -10.148492 -11.10301 -3.0686455 -9.84363 2.7483046 -2.4670906 6.919313 -3.275607 -7.7645144 -2.1059892 -0.573624 1.7803433 6.165825 12.614636 1.9404095 2.2751997 6.718395 -0.512875 -2.5719855 -8.382053 4.4297013 -1.8103311 -4.6413226 -8.441474 2.1424692 5.3361588 -0.16822794 -2.3501067 1.5438263 13.999748 -3.3097155 7.2953243 4.0742435 10.716927 -3.6065626 -3.0258412 -3.5546103 -9.086667 -4.7236757 5.2733946 -4.977814 3.4078817 4.511215 -1.900173 0.8982234 3.6813195 1.9496087 4.1510587 -2.9492297 2.3946552 4.672488 -11.568879 3.717756 -0.9525666 -0.29189795 -12.685212 7.093021 2.2248464 2.3743877 -2.5749986 -9.384163 -1.956232 -0.62234676 -1.8829241 -0.5400554 10.860582 6.310713 7.5148935 -4.19634 -2.3000922 -2.7634342 2.600248 -0.6228122 -7.187087 0.82396805 10.897282 -1.5611379 3.901397 -0.70411605 6.155919 3.8591633 -10.04916 -1.229253 0.18444318 -2.1196833 3.296489 -3.035401 4.9783096 10.075115 -10.016047 -3.1288385 -2.6537452 -0.97241604 14.988719 0.6477103 -1.2507875 -3.5147505 9.966608 4.637217 12.36299 -2.4244745 -18.045687 -0.098426536 6.6557565 -13.068785 15.939273 10.7732525 -1.2898594 11.628268 3.84982 3.1108441 -10.852522 9.016634 17.078762 2.3208728 10.879096 0.38774252 11.734495 8.996395 1.4693894 -2.484133 0.2483048 6.0833044 17.453777 -6.6261873 -0.9870055 17.458485 -10.319397 2.0409281 10.936167 2.4778478 -15.5634985 -3.3767054 -0.2662823 6.094903 12.112111 11.256804 10.492179 -5.3715568 -6.2444105 1.159123 -13.648878 -3.9039443 4.487134 -8.633318 18.974293 4.3823066 -10.710356 -1.4207822 7.4810886 6.3788776 8.132037 -5.402896 -1.137605 -3.6716588 12.816131 4.3313556 8.254993 1.5800507 -4.7891994 1.9957858 -5.6077967 -4.418875 2.5848312 -2.6415112 1.9543452 -3.7764478 2.5940747 -3.687962 7.800392 6.4282246 2.7261853 1.2209257 -6.740696 3.8414922 3.1784916 -3.5575 -5.914584 -0.81421244 -7.195448 -7.060639 6.307238 11.166113 6.854331 4.5815463 0.1155248 -1.9603198 8.35362 8.890159 0.57921785 -0.0335686 -3.3314166 3.9674134 -4.497589 4.1618223 0.98504275 5.0437117 8.05176 -2.1221101 -3.557161 -10.725481 -4.026113 3.3989763 -5.7720647 -9.159046 -3.7671905 -3.8926737 1.2747152 -3.049131 0.4384064 7.662492 1.2949526 0.8398033 -2.2822914 -1.8021694 10.672379 -4.0302176 -2.644938 -4.361461 3.6575196 -3.9664383 -3.2769206 -4.2110286 7.9038706 -0.8568176 1.594934 -2.2090468 1.2198738 -1.7109311 5.1284537 3.9941175 2.86157 1.7456918 2.609635 8.856782 -1.2421439 -11.364181 -4.265998 -0.9899944 -1.2863315 -1.2475598 0.21474804 -0.21717075 4.4107924 -4.604663 0.48811632 1.6788598 2.7831216 -1.045005 0.33293498 5.5391674 7.7096767 -4.6603627 14.277334 7.7498703 4.080127 -10.862672 1.0385283 4.9852176 6.265315 -9.026673 -6.775892 -0.56572664 6.37718 -8.391039 -0.057678595 -7.533314 2.6791048 -1.2151349 5.0762825 -1.3760287 9.831542 -5.314151 3.900453 -7.234101 -5.9773436 3.1600904 3.0915256 6.0418878	CTP(4-) is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of CTP; major species present at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a CTP.
53297449	-0.058525935 3.960407 -2.3835406 0.684538 -1.8184992 -7.033328 -5.8094544 0.43930674 4.1607122 1.1312877 5.091858 -6.379735 -2.7722785 14.114518 4.2577906 -2.3121207 7.8726964 -0.0030694753 -13.863299 6.195775 -2.8373756 -7.242466 -4.789679 -2.96083 -3.219527 1.1452696 -1.2978876 9.994402 -0.022735663 -2.4204106 2.3371603 -2.1136212 5.7465963 5.628077 7.0363626 0.46917656 0.0795429 3.3732073 -0.01656162 -4.4447317 -3.2252069 2.3812916 -0.09553511 -4.3753633 2.4607084 -5.5745597 6.0131245 -5.173956 2.013715 6.3010073 5.9533224 -3.1174693 4.4625945 3.8535495 2.3803961 3.231672 -5.673971 -2.7814403 -3.0710802 -0.2298333 -1.2291812 -2.9704278 -5.281688 5.031287 -0.5055829 -1.8128439 3.419917 6.584669 1.1711259 0.1655334 1.5197301 -1.9759868 -0.6136626 0.35812175 1.7215546 -3.881846 -8.422486 12.7430315 6.4399686 6.6352334 -4.1934996 -4.7927747 0.6290989 1.7058908 1.6966558 -2.6047802 -0.7513182 -4.252536 10.007793 -5.705517 -0.34119606 -1.7765504 -1.3767701 -0.39107037 -1.4032711 0.39504933 1.9280795 0.5882225 -0.16030227 -2.3433537 1.3324357 -8.699724 -8.620247 -1.3166499 6.1818824 4.281661 0.28193513 -4.297188 0.55667484 0.67859197 -3.8964686 1.3743103 0.18068165 -0.40906012 9.362472 -5.246919 -2.1858752 -1.8782691 8.180316 6.6749787 5.5258236 1.9897873 -5.547032 -3.9635262 8.423955 -11.854 10.476274 3.5751257 -6.8632836 6.1275916 2.620761 3.2353485 -9.566584 5.5724926 15.320454 4.776942 2.2932746 0.50699794 3.1244507 11.622584 -2.6328895 -3.1912131 -1.0049039 7.034776 7.1977396 -2.2292244 -2.649617 3.6642776 -7.1344876 -1.6173184 4.7112865 -0.912022 -12.242768 2.384406 -3.062468 -0.0023105443 8.194478 1.3018972 1.6512084 -7.272728 -7.955799 2.5194077 -2.9756684 -4.4344273 5.5158496 -4.4681354 11.832679 6.593202 -4.7049313 -4.303482 -0.6980088 4.133443 5.711058 -1.5403539 -2.4490793 0.115006775 2.9511847 3.8127522 -0.41038874 4.9909306 -0.393243 0.9104677 -8.5783615 -3.384433 2.0020802 -2.402821 -2.691623 1.067583 3.8132582 0.6742362 1.9395068 0.87022656 1.2010188 2.10175 -4.310827 0.29785538 3.1718345 -3.1321106 -0.012083709 0.67445904 2.367903 -5.5177045 2.0265713 7.1980386 2.73725 0.15347093 -0.6552285 -2.6353323 2.4245856 2.396379 -1.3567133 1.6765282 -0.82003754 -3.623515 0.87327063 4.041105 2.9419847 2.255636 -1.9754212 -1.8080076 1.9154434 -7.940471 -3.6199572 0.9582622 -4.796126 -5.0666137 2.4553695 -4.6875525 2.2974992 -3.0096922 5.391834 4.2797637 5.291381 0.23909743 -2.0478272 0.067892276 1.6495097 0.6722914 -2.6057887 -5.158241 -1.1706433 -10.20586 -8.9237585 -0.3190288 2.8422942 -0.95508003 5.2640643 -0.13211252 -2.9976301 -3.7377155 3.9406729 5.444264 2.9811895 1.7838202 -1.667343 2.1151342 5.3647776 -7.9472256 -0.63831925 -4.155989 -3.5017133 -4.4361243 -2.9484572 3.5657694 -7.2575364 -1.3549498 -0.87679017 0.07172234 4.189867 5.408749 3.4452817 -4.6017923 2.0941494 8.868885 11.462848 0.65044814 5.0574512 2.1536708 -0.079012394 -2.1238503 -12.089765 -5.2972865 -5.4406056 7.1717153 5.39537 -6.4247875 -2.6880424 -2.0426056 9.614933 1.905147 0.65506685 -0.19791886 10.930049 -1.3290739 2.5240571 -7.427191 3.0398996 -3.8558104 1.0382966 6.5280685	Aflatoxin B1 endo-8,9-oxide is a member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin B1. It has a role as a xenobiotic metabolite. It is an aflatoxin, an aromatic ether, an aromatic ketone, an epoxide and a cyclic ketal. It derives from an aflatoxin B1.
3651377	-0.9403902 2.5860026 -2.9011037 -3.968266 -4.332529 -3.668229 -7.0773053 3.3890264 -5.945372 4.3235106 8.625347 -8.764578 2.6413622 12.398504 3.6171038 -2.353924 9.559401 1.1927476 -14.362444 4.789849 -8.7997055 -3.5689907 0.06760746 -12.047628 -3.8980987 -1.9860667 0.669834 14.677236 -6.2758203 -5.913791 -1.163126 -1.1779218 5.6106167 10.843592 2.618039 8.650883 5.2623806 1.2686827 -1.890732 2.8734972 -2.1215436 0.6214061 2.7490065 -7.2646046 -3.7830174 -2.0329258 13.898434 -6.6372337 -0.42449957 5.0731792 8.310898 1.0015819 5.789393 4.2305894 0.11262791 4.728621 -1.5164726 -6.469317 -4.0441093 -2.7987564 -0.6132209 -5.3059993 2.097056 9.552218 -2.276717 0.15935545 2.148976 2.15845 -1.5062503 4.0481277 -0.40824074 6.0682306 -5.6864486 2.037727 -2.0998216 -0.6512168 -4.972448 6.325074 9.839245 8.507244 0.51234126 -0.8335424 2.2958617 3.4380372 -0.26581404 -3.5537362 2.9433286 0.54083484 12.051044 -3.497399 -3.427471 -7.9897404 2.0799546 3.4296763 1.4874511 7.0421844 1.1125077 3.9990675 -5.1354375 3.6588569 -0.31830588 -2.8937507 -3.4330208 -1.6235594 1.7060995 0.2685239 -2.9907496 0.92630047 1.9075321 7.98349 -4.9048247 -8.867665 -10.481224 -6.706096 1.8783988 -3.3550935 4.291325 2.721117 0.8935272 8.0295725 -0.21138476 -2.0835383 -3.971821 -1.161564 3.5776002 -7.7197237 8.2721 9.035295 0.54189557 6.0915146 8.561067 -2.8891366 -12.415585 2.9762256 6.3711023 3.156731 -3.8144977 0.12363373 6.7151074 4.71697 -8.482438 -1.5460217 0.52826846 4.9107647 13.03241 -14.845067 -5.5934052 5.3940115 -9.164401 3.1106117 6.7266216 -8.123009 -15.543042 5.8827095 -1.6096735 -0.84999883 1.8814279 3.367868 1.7736516 -7.513354 -0.6025683 0.71614236 -7.217982 -6.6546254 1.0426987 -3.2124882 14.620233 9.267928 -3.5851042 -4.021832 0.56633013 2.929667 6.5318003 -1.0804923 4.0258465 -7.081274 8.899959 3.64933 -9.466085 -0.48489648 12.09502 -3.9998543 -4.1523466 -0.31920686 5.2834163 -0.40926543 -8.331009 6.136219 -1.7610738 1.4533362 9.545345 0.0845489 0.17869352 -5.9355187 -0.29264024 -0.07659196 0.24217252 -4.3422737 1.1390747 -0.5349692 1.569718 -8.969283 2.5398576 1.9927613 -3.9701555 2.6406107 -0.74344075 -4.022873 8.399461 0.9337627 1.3635314 8.764163 2.0080214 4.4458246 6.7851067 4.595863 -4.8447714 6.2347417 0.88947266 0.82063854 4.673417 -11.329314 -7.460073 -3.1835911 -12.675489 -0.08083833 6.858392 -3.9350448 1.7773225 -2.7061887 5.784612 12.515655 1.1881856 -3.3312635 -0.4035236 0.798859 -0.72754776 2.1085086 2.4435632 -1.1595893 1.9273131 -3.5754416 -0.092978574 -0.28932527 -0.43568626 -0.49903673 5.460335 0.8872109 -7.9691567 2.1528785 4.25953 9.928441 8.743198 0.13799787 -8.406222 -2.5599701 3.6702774 -4.3164716 1.8597635 -5.568755 -0.034971062 0.047075063 -9.145032 1.7421355 -6.9583483 0.4466234 1.7036812 0.52173424 4.1365004 4.326426 3.2324347 -5.160786 0.85513526 10.845544 14.515137 -8.821532 0.64974844 8.391781 -2.0072677 -2.2265294 -13.280073 -7.1899185 -10.641546 7.701051 5.99629 -1.2960454 1.5393639 -1.5607785 7.5125594 2.3035476 7.430848 3.361568 12.255957 -9.020277 1.0961665 -8.557095 0.689712 8.056091 2.1687906 1.9038163	3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid is a member of the class of indoles that is 1H-indole substituted by a isopropyl group at position 5, a tert-butylsulfanediyl group at position 3, a 4-chlorobenzyl group at position 1 and a 2-carboxy-2-methylpropyl group at position 2. It acts as an inhibitor of arachidonate 5-lipoxygenase. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent and a leukotriene antagonist. It is an aryl sulfide, a member of indoles, a monocarboxylic acid and a member of monochlorobenzenes.
24892725	0.804168 8.059278 0.114849344 -9.534707 -3.068556 -13.686351 -1.668387 5.607128 2.2900615 9.697107 5.8442154 -10.178771 1.1891235 8.365249 5.4487243 -7.952917 6.2026153 -2.648172 -23.94036 1.1833751 -4.3425703 -12.431649 -10.617745 -12.867872 -10.3634 0.39364973 3.6488051 20.386055 -5.241524 -9.39182 -0.6489938 -0.65405524 2.8606887 7.8401513 19.836807 5.61335 -2.3244133 10.2932415 -0.2716099 -0.5315285 -0.18676746 -2.273602 -2.2622468 -8.098878 -12.280682 3.7536466 0.41241968 4.941886 -0.6298335 14.931495 11.819804 -5.270392 12.117737 8.78408 12.803984 -4.618591 -3.8715231 0.5912677 -3.5420103 -9.276893 5.6379595 -11.571597 4.0191507 16.182215 -6.2858934 4.3525085 4.7093825 -2.2849505 7.444174 -3.4855304 5.3030605 7.174715 -16.914902 5.7910323 -2.907344 -0.40986243 -14.426946 10.238539 3.3164067 -2.4371245 -10.437166 -2.7097564 -4.794817 5.64594 3.3331234 -1.5769432 8.35542 -0.60418344 12.947961 -4.805613 -2.0750196 2.6650188 9.900228 1.0236592 -1.3938898 -1.6426343 10.231243 1.1807462 5.0174136 -1.6277895 8.724413 1.9333535 -13.605328 -4.9146404 -2.053247 6.368593 -0.9790248 0.089637905 6.799882 8.846431 -9.173646 3.6697168 -10.358649 -2.5111988 4.6757016 -8.255546 -6.330076 5.816066 11.00387 16.318146 14.724828 4.113499 -1.0065782 3.6113822 3.510713 -24.725683 17.764591 14.913738 -8.504715 12.90118 8.757505 -0.84155613 -15.5764675 13.437684 19.849747 -0.9412004 3.0874317 3.2576153 27.021765 14.325582 -11.370156 0.37370795 -0.12289703 9.449767 17.605541 -27.104538 -6.6862025 13.03476 -21.050688 3.9381955 0.4352898 0.7280001 -21.49679 8.6108 3.2226505 1.7071446 14.975863 18.234394 25.20454 -8.453144 -21.940184 4.775319 -8.757091 -10.702229 5.7757688 -2.8436704 16.552628 13.616301 -12.467727 2.8880854 9.029827 17.87047 2.602 2.1276634 -7.8004813 -4.4272566 20.07381 15.066889 -7.6552935 -8.754444 -4.125937 1.5040783 -12.010599 -0.62713027 10.744218 2.5645964 -1.9153947 -2.8624141 2.436323 2.7983127 4.782387 17.824358 4.366195 -2.4546356 1.0973767 5.668898 7.6135235 1.6855648 2.125875 5.5011525 -2.5713305 0.13320662 8.863449 12.368149 2.4281344 -2.905007 1.1585845 -3.7171664 4.1853666 6.309053 -4.696445 1.8891492 -4.460712 -10.977257 0.36221275 1.8608543 1.185302 1.267543 12.358992 -4.9827757 -3.2577791 6.6085467 -7.4830894 9.0108795 -16.081306 0.27268875 -9.48843 3.7700171 1.2726094 5.2986646 2.1059299 4.4972806 -4.2205505 -5.201576 2.9902968 1.0181551 11.490831 -5.9026074 -10.96633 -10.566092 -3.425905 3.5075834 0.44561845 -5.2183695 4.00382 4.9596524 -1.0161117 -4.2345467 -4.8687882 7.1249113 5.458375 0.86582536 -0.6618403 4.4710894 5.004211 1.3599254 4.960094 -13.954811 -6.489709 -0.25758028 -5.1988387 -12.197757 -3.4838848 -0.23220813 4.388 5.291145 8.3942175 4.6442847 8.555819 -3.9115202 -4.639212 -2.4713156 4.688392 1.1071502 9.837386 14.918461 -1.3499477 -3.8991125 7.455435 2.1618958 -9.055471 6.880041 -6.9323297 -2.4544756 11.739289 -6.2009535 -3.9981306 -4.815903 15.830364 8.679978 10.1571 0.8943593 13.57926 -0.44825196 1.1182358 -14.053857 0.3129544 3.6993446 6.431158 5.339831	Dolichyl beta-D-glucosyl phosphate is a polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and beta-D-glucose as the glycosyl component. It has a role as a human metabolite and a mouse metabolite. It is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl beta-D-glucosyl phosphate(1-).
6450309	14.062081 13.430365 2.0365362 -14.84029 -1.2894685 -13.487818 -14.946694 10.076658 -15.902451 12.193197 27.235743 -17.002443 14.342974 13.971234 9.427055 -12.06969 13.176781 8.021905 -29.37823 8.722442 -5.4656844 -12.487693 -0.77257407 -18.555681 -8.218137 2.476471 12.329017 23.467854 -11.203504 -12.705444 -1.0141503 -2.5310035 -2.9405096 8.794417 19.902246 14.214889 2.592602 8.583359 4.8145604 2.4321396 1.8650137 -5.4451027 1.3634921 -6.908732 -3.658617 7.166312 4.5915594 -3.4912171 -0.20587514 1.4820331 13.813155 8.096209 3.0105138 8.908924 -4.483803 -6.1886725 -11.238586 -2.9625053 4.8005576 -6.078498 -1.871593 -6.474228 -6.2511888 12.2254305 4.8523345 2.261477 2.5627222 0.7022362 8.142933 -11.289967 14.488134 -6.3365126 -11.153754 1.1902393 -6.183041 -2.0946212 -14.278264 17.870825 11.695962 16.336191 -3.200374 0.61390704 1.2907871 15.74235 1.1470475 -1.9218055 -9.272135 -6.3332605 20.695385 -7.922736 5.348663 2.577651 10.801488 -1.8570124 -0.97779727 2.338698 0.49531618 -0.14792347 -6.6268735 7.3101315 6.8272195 -6.101058 -12.849829 -1.6281706 -5.0138636 13.06214 -1.1798983 -3.640136 8.832456 3.9058337 -6.4673414 0.46878535 -16.29112 -10.743101 4.277597 -4.853157 -6.732558 11.818533 7.966654 19.71543 20.858639 -3.9523442 5.20002 -0.21333064 16.293123 -30.11191 15.522602 13.872755 -3.762583 10.869265 13.675201 -6.120538 -14.289446 5.231129 16.891985 -4.0770097 1.794124 -2.4998472 18.982101 13.4375515 -6.9532604 1.0688564 2.069468 5.7558064 19.128067 -27.74067 -10.110263 11.288763 -12.436908 -3.8507435 2.2832637 -4.899774 -19.800098 7.514345 1.6081357 -3.840302 -0.876384 12.208585 17.692392 -6.583403 -15.333125 11.837479 -0.17917211 -8.950154 21.198256 0.0036393125 9.851216 24.335161 -4.1938224 2.5520902 -1.8393626 18.04457 1.3774141 6.6230197 -5.1795783 4.930728 20.638357 4.0930743 -11.74379 -3.3621488 12.244913 0.89952207 -18.481937 -7.7658577 7.1752324 3.840392 -14.89392 1.1563996 -2.1644454 7.8493 8.809132 15.966866 3.4556546 -5.5251484 4.589618 7.8842535 13.185664 -0.4940683 10.485201 4.4848275 5.821301 -2.5155544 1.7001598 -0.7112675 -1.7919626 -8.395443 2.5310802 -11.85188 11.170404 -3.160428 -4.902095 11.2790785 13.966738 -8.584323 10.357489 -7.483243 0.9307537 -4.69903 8.0029 -6.881592 -1.0548714 8.750096 -15.809867 1.3826996 -22.095364 6.1582475 -2.8823667 -4.8835416 -0.72157234 2.8803868 8.728002 15.230519 4.6558604 -7.7558904 -1.9055927 -4.980162 0.0359537 -6.868499 -5.61409 -14.648061 -6.853455 -7.553915 -0.85549736 -7.6537457 -2.463895 11.724386 -1.604051 2.0694673 -7.340974 13.256203 6.7330093 9.035956 5.6191926 -0.21643077 -2.344383 -9.0306425 12.334483 -4.6535645 -11.758274 -15.149662 6.1988635 -14.29235 -9.474234 -2.4881508 -6.2046432 7.4098477 13.899197 -3.653048 10.01405 4.3731318 -4.810901 -9.208052 2.4086363 10.356679 1.9082557 8.947286 2.1087606 12.843621 11.367175 -6.5615406 -20.404411 3.5340815 -14.762407 8.380889 12.453571 4.1107354 8.443211 0.45785952 14.572761 12.79431 8.458622 7.175885 5.2786756 0.5858429 2.5238137 -4.3486414 2.2072794 4.7106957 7.764962 8.317409	Flexirubin is the parent member of the class of flexirubins obtained by formal condensation of the carboxy group of 17-(4-hydroxy-3-methylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid with one of the phenolic hydroxy groups of 2-dodecyl-5-methyl resorcinol.
121513834	0.4909426 10.087592 -1.1265563 0.52524155 -0.08646789 -13.213262 -0.6246899 6.2105045 6.1278973 3.8297222 2.8361397 -6.2552314 -1.4237857 9.604243 0.7378818 -2.384465 4.5691595 -0.9957207 -16.285929 8.873052 -6.2494383 -8.875501 -9.146774 -5.288909 -7.36198 -0.9576113 0.042997614 6.989377 -1.7290819 -6.089028 -1.3672391 -0.45055413 3.1380045 5.0009265 9.871813 2.3067403 1.0982722 6.524939 0.17181785 -0.54119503 -4.370965 5.138319 -0.16161942 -2.176105 -6.3235965 -0.94222224 2.1622212 1.1938804 -0.8704767 4.794381 9.50448 -1.8351848 4.0031853 4.6348777 7.3422985 -2.1334717 -2.9754758 -1.5042155 -4.5981183 -1.927482 1.3673979 -3.426064 2.267768 6.9802737 -5.037609 3.7351518 1.6055318 2.6848907 4.391567 -0.8313127 2.634238 5.143853 -7.366327 3.1681747 -1.1193392 -1.9636233 -10.952087 7.29292 1.8991624 4.8230453 -4.0837264 -6.7957797 0.6270591 2.880099 -0.5568756 -2.7558413 6.0464783 3.687089 6.3917 -4.077782 -2.2378504 -1.4458584 2.7061646 3.4939811 -3.6690388 -1.0767741 6.5189667 -3.1200452 -0.4475684 -1.999899 3.404905 0.85990924 -11.308059 -2.5798721 3.497361 -1.0302807 1.5646275 -2.245232 1.1973541 7.460213 -4.0980377 -2.9265108 -2.2301567 -0.67259663 7.731351 -3.2178314 0.25213397 -0.123390265 7.2803206 5.7601347 6.1061835 -0.8234781 -11.824929 -3.6907377 5.137803 -9.1682 12.628534 6.7580314 -2.219102 7.587144 4.1725416 2.2003791 -10.719683 9.696974 16.579983 2.5812125 5.4370794 0.11515053 11.07357 9.341219 -0.038740218 -1.8764701 1.6213595 5.782273 15.568419 -6.2901864 -2.784635 11.289567 -8.285852 2.2913976 7.4025245 0.78209776 -13.926565 0.2948417 0.61149275 4.03766 12.240322 7.803814 10.0126505 -5.247658 -8.422574 1.146913 -10.057375 -3.3098645 1.4594576 -6.8346844 18.86524 5.121289 -8.263695 -1.9452013 3.4398947 3.9209964 7.492934 -3.2845402 0.26365215 -2.2830205 10.30228 4.4683137 2.457927 2.9006238 -0.45824164 -0.663558 -6.288197 -1.6809236 6.207723 -3.6692848 -3.0341074 -3.2983267 1.9565252 -3.895013 8.848554 3.9302015 3.8002923 -0.6839739 -2.5633953 4.960906 4.9703603 -2.1252139 -2.9233477 -0.003342919 -4.695352 -5.7241764 5.3085938 7.8085775 3.802846 2.4013045 2.8433108 -3.3205297 5.178469 6.949177 3.6291986 1.2177172 -2.6603706 0.65042686 1.2960609 3.9332194 -1.8868042 2.0051818 5.9020205 -3.0607002 -3.0470345 -5.1417384 -4.237055 3.882993 -6.811037 -5.3108997 -5.130372 0.741778 0.8202776 -2.126228 1.2403401 4.8405766 0.6490055 1.3082647 -3.5108044 -1.0641942 7.082007 -1.011777 -5.1268797 -3.8770344 1.2896146 -3.2778635 -3.9142876 -1.8515217 4.406838 -2.864308 0.6547818 -3.8650029 -2.051066 -1.9651775 6.0359716 4.481994 -0.86767274 1.8431467 0.6485412 5.683974 0.39478415 -10.530994 -2.7810607 1.0682338 -3.7478135 -3.7917674 -2.2419555 -1.1874855 -1.9944763 -2.6769555 3.3429117 0.66967005 1.5834067 -1.9470904 0.5009126 2.490122 3.2303438 -0.40350357 9.167823 4.4761853 0.19520307 -5.395437 0.23100269 0.992348 -1.912119 -5.5019135 -3.8912475 1.0179498 3.2053921 -7.699963 -1.6405379 -4.6427402 5.307595 0.45279256 2.767545 -4.5726333 10.87377 -2.881573 0.99667484 -6.5739703 -2.4965675 -1.0163805 3.7675357 5.1565022	3'-(enolpyruvyl)uridine 5'-monophosphate is a uridine 5'-phosphate that is UMP in which the hydroxy hydrogen at position 3 has been replaced by an enolpyruvyl group. It has a role as a bacterial metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and a uridine 5'-phosphate. It derives from a uridine.
5280658	2.747008 8.899267 -3.6143966 -12.7471895 -5.216204 -7.9735518 -3.250234 9.990368 -3.7921045 13.657566 12.809859 -8.853528 9.681785 7.0691934 6.3262267 -11.257123 8.350596 1.834314 -22.963533 -6.2535143 -0.9052355 -10.648185 -9.879313 -14.685439 -9.185994 -1.6638881 3.949392 26.88295 -8.7875805 -10.466055 -3.3583038 0.89242774 4.912717 4.3972573 17.987228 8.181426 0.7597309 9.764054 0.038992867 -1.7383624 7.0484295 -3.4935353 -1.9200389 -13.870493 -16.116568 6.144028 1.8622807 2.2115033 -2.0434377 6.919721 14.629368 -6.8054047 14.341602 15.432388 11.784949 -6.193632 -5.8722143 -5.022105 -4.7450733 -13.150865 8.800338 -11.231012 4.279118 20.937054 -7.3430257 6.67152 4.424017 -6.350447 15.139619 0.30341998 8.283153 8.581193 -21.859684 5.924358 -3.987213 2.2674165 -13.405427 6.0542164 6.669971 -7.495318 -9.819596 -0.86853325 -5.297245 6.142974 1.3958187 0.007067263 5.5541353 -3.2406027 12.815793 -4.983777 -2.9957387 5.0037613 16.519846 1.7548114 -2.1473308 -0.31857234 13.13863 -1.3272817 9.064116 -2.554074 8.588194 1.2547219 -13.915179 -7.744314 -8.798572 6.1765604 -0.77175206 -3.0895789 11.152579 10.596821 -8.611907 2.8488607 -18.046057 -2.4426396 -2.3565478 -6.460494 -8.047745 4.6033554 10.075236 19.12481 16.341475 3.257488 7.759734 7.5741625 3.5991096 -25.997128 17.204943 16.72868 -3.3833888 16.70839 10.544428 -2.0168526 -17.414057 11.8179035 18.72177 -4.273057 2.4037259 6.029871 31.953884 16.253647 -10.795917 0.30782855 -3.2251813 12.770417 12.993024 -38.945858 -4.6787343 10.0521555 -25.070614 4.9102407 -5.745281 -0.030231178 -27.998478 10.269998 5.9009867 -0.8726276 12.9618635 23.022448 28.13742 -11.452221 -23.816345 6.659556 -8.97876 -14.237305 5.370006 -3.1897326 7.098053 16.20487 -13.493232 3.2266927 9.117387 19.100323 0.15955922 4.9720726 -10.836297 -6.641298 23.105911 14.832239 -6.87075 -8.6720495 -1.1838347 0.2193762 -13.186761 -1.7566766 15.73058 5.49632 -5.586711 -0.45787483 0.68399453 2.200914 2.2247646 23.075903 8.923031 -7.5791583 1.4418392 4.781168 13.237576 0.23431617 0.7090124 7.1279416 -4.8778257 -0.37027377 10.919031 10.482955 0.20113331 -2.453798 3.6716373 -5.932274 6.422145 4.3986588 -9.315722 6.106242 -0.08573259 -14.569417 6.386739 -3.3370583 4.142201 0.28699237 17.108618 -2.9427364 -3.0937552 13.809761 -11.563323 9.059665 -20.433594 7.419326 -7.6712813 5.1845684 -1.0947932 3.9897125 2.1760795 5.8469415 -8.111327 -9.233941 4.0945573 1.3934253 8.517477 -10.613789 -8.836522 -14.239098 -2.0196826 7.220413 0.71118206 -7.308336 -0.63030857 5.262868 -1.8492804 -1.3311213 -4.535182 13.0339775 5.6404653 -1.1561925 1.6295656 2.3491085 3.3039763 -3.633233 7.6868534 -12.986939 -5.788147 -3.5570629 -3.8691463 -17.519949 -7.4336476 -0.5597445 3.0047557 9.864337 8.077998 4.6131268 7.2275143 -5.878792 -7.920972 -2.4218318 8.997541 1.379491 3.4952154 14.534212 -2.5411875 -2.7037163 6.9782085 0.7191312 -14.445579 13.41479 -13.124302 -3.7143075 10.770715 -5.3733873 -0.88433206 -3.9900384 17.224493 11.191614 13.912457 3.006226 9.223143 3.0382323 -0.47434014 -10.502576 1.0071079 8.9507065 6.3015428 5.454816	Heptaprenyl diphosphate is a polyprenol diphosphate compound having seven prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
7408076	3.4549482 2.7273328 0.42583314 -3.5921707 -2.114736 -3.1672335 -2.0831683 1.1075088 -2.278092 2.0608509 2.7446446 -1.6115378 0.050905637 -2.518832 -1.1685364 -1.1583956 2.556219 0.48533443 0.1501377 3.2039964 -3.952675 -2.009768 -4.3430357 -4.2749104 -2.0605116 2.557305 2.8670983 3.4414897 -0.92601895 -2.2421074 -0.23845918 -0.9688419 0.80436265 3.5519469 3.03677 0.09377351 0.5971165 2.3682857 0.23733847 4.1016417 -4.184761 -0.44110578 2.530361 1.3501675 -0.44742125 0.53321254 0.76220524 -1.6065618 -2.1391442 0.9448023 3.5407593 -0.53187394 0.79480654 1.9890898 2.386712 1.6236856 2.3458421 1.5938946 -2.3511467 0.31918055 1.540869 -0.8806811 -0.19874266 2.3177083 -0.552406 0.36982778 0.674686 0.76693034 1.0985805 -0.30584624 0.82781327 3.130219 -3.2726386 -1.3875401 -1.4662119 -2.4768646 -2.3472054 0.690591 1.3652304 1.6966712 -2.9633455 -4.230516 -1.9378184 3.238283 2.491569 -3.4758713 -0.7386036 1.0575517 3.2487981 -0.9285312 -0.047088683 0.73222727 -1.7841533 3.4894986 -1.8580571 1.7492222 -0.58954096 -2.0834615 -1.298819 -0.75030774 3.2551322 -3.2822182 -4.1731024 -1.6460531 0.8522807 -0.43142518 -3.2349348 -2.9927025 -1.8590863 4.196933 -1.6956819 -0.0780692 -0.09972787 1.4823028 3.151602 -3.9789238 0.9474453 0.4224104 1.5411876 2.5096884 1.7252111 -0.9197418 -1.5561028 -1.4154544 2.2783732 -3.7391663 4.9220223 1.6348525 -0.39209294 1.9498426 2.5067 0.5749867 -4.4382973 3.2741847 4.087091 0.95392996 2.5798268 0.1323732 5.6880417 1.414861 -0.13652307 -2.0103652 1.523046 3.6842885 1.542124 -3.45337 -1.0323964 4.280206 -1.1466856 1.2766505 -0.60347056 1.3092356 -1.0915649 -1.5319217 0.22598574 -1.3167816 4.2545757 1.1128038 2.0068617 -1.0535682 -6.028573 0.113879435 -3.4277868 -2.05308 -1.202295 -4.762859 4.8171573 1.9829973 -2.9503224 -0.30431747 -2.8846943 -0.5366416 2.1937978 0.13846937 0.20794223 -1.2000918 0.573171 5.1671257 -2.2039988 -1.3398432 2.5639281 0.767058 -2.4766042 1.7625148 1.801928 -1.1618446 -0.51043904 0.39288166 0.027307196 2.5672853 4.0392523 2.9536252 1.6399535 -0.7482742 -3.6683872 1.4268535 2.7966182 0.49884042 1.0235449 -0.08554693 -0.89160836 -1.1609771 1.9924353 4.1929507 -0.8226367 -0.108603425 1.9653757 3.2852736 -0.6345288 4.4870596 0.33930537 -0.37618756 -0.08300478 -0.9898373 3.5504456 0.63637567 -3.1247098 -4.3035407 -0.63829315 1.6392188 3.5848517 0.32392582 -2.2557838 0.22755753 -1.8382875 -1.4767327 0.8515872 -0.03552738 -3.4647915 0.979771 -2.3706334 -0.7507076 -1.7405398 -1.3306453 2.2727294 2.4239228 1.3737304 0.26764363 0.30876842 0.7478752 2.3682227 -1.6989299 -2.8901594 0.50265527 -1.132355 -2.747982 1.0036608 2.371726 -2.3487604 0.18994242 4.8358107 2.153188 0.59513783 1.312342 -1.2380693 1.7179232 4.0512524 -3.6469076 1.3916274 -2.1251466 -0.9889816 -1.9057286 -0.8172462 -0.7813409 -3.0051713 -0.2548313 -0.35868374 1.0783143 4.2669625 -0.31961837 -1.6309407 1.0327573 3.0626276 3.821602 3.593468 -3.1885695 -0.4933473 -1.5516074 -3.8876019 -1.3880942 -3.7537792 -1.2674718 -1.7007976 -1.4112298 1.9446366 -2.843554 -1.095331 -0.89102745 2.3667462 -1.4575799 4.991716 -1.3708953 3.7392004 0.17134419 -0.94272244 -4.6420207 0.43896276 -1.2460692 3.1207647 2.4096735	L-prolinylglycine zwitterion is the zwitterion of L-prolinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of proline. Major microspecies at pH 7.3. It is a tautomer of a L-prolylglycine.
5273569	-2.4729125 1.5819256 -1.6138737 -0.86088955 -0.26678723 -4.772537 -3.352954 1.4883847 0.15273397 1.2408806 5.66758 -5.6530457 0.58621097 8.278371 4.787469 -0.30976418 4.297981 0.56038284 -9.551493 3.4398532 -2.2517242 -4.273823 1.855576 -3.0365303 0.7927356 -0.9021643 -1.0040838 7.4012856 -1.8758422 -2.015421 0.17698824 -1.7724677 3.3383942 3.2359207 0.7326497 3.2229881 0.5148108 1.4300742 0.7144489 -0.90522355 -0.043689266 1.3560101 -0.9017165 -5.6338844 1.9149538 -2.8025784 5.6622334 -3.718781 2.0074112 4.282028 4.027754 0.030454338 2.890646 3.0864654 -1.0685622 1.7087519 -4.7989583 -3.1719341 -2.7550073 -1.4484365 -2.4769573 -2.1595898 -1.5234776 1.4830704 -0.07585532 -1.5262454 1.6381631 1.6792235 0.35020864 3.1071877 2.0347092 -2.2207088 0.2179522 1.5943078 -2.1440015 -2.5137048 -4.498243 7.6509233 5.438681 5.0205364 -0.32715923 -4.0290933 0.21560198 -0.7432737 0.3799836 -0.7822997 -1.4335084 -2.0589056 6.9845257 -2.1801157 -1.5577984 -4.311051 -0.13250034 -0.082106635 1.933775 1.671773 1.2873552 0.6544165 -2.2970436 -0.48618945 -1.0138633 -5.289435 -5.076021 -2.1921785 2.8876374 1.772263 -0.014393885 -3.4986174 2.3014288 -1.2840922 -3.917755 -0.9587769 -2.2327023 0.17661308 5.0631275 -1.9852372 0.028300174 -1.7713926 1.7023944 4.3899827 3.2201161 0.34569106 -3.5786526 -2.3154635 5.321293 -4.786502 3.5708382 3.7870111 -3.6835907 2.1124218 1.7979754 1.2900516 -5.669326 1.1600765 6.834661 3.5720713 -1.085914 -2.524659 1.9792205 5.688297 -2.2274837 -2.0542314 -1.8067545 4.118456 6.9168463 -3.9123137 -0.9482874 0.8197456 -4.685639 -0.369587 5.6101213 -1.7925113 -10.253422 2.3199286 -2.4163516 2.4615939 4.0797405 0.5295454 0.019697636 -4.955953 -2.3162825 0.6643044 -1.3326932 -2.673585 6.3788104 -3.1572 7.6383104 4.1976295 -2.4299183 -3.8238635 0.7325168 1.778087 4.0862017 -1.5969888 1.575776 -0.8659439 3.2352662 0.6619643 -3.1891937 1.7805932 3.1982994 -1.5948423 -5.4206066 -1.8072115 2.7011893 -1.1904066 -4.308178 2.587197 0.34988457 1.2936674 2.8529823 -1.1646454 0.7676846 0.092134595 -4.118809 -0.30356288 2.6056435 -2.0709662 -1.2221531 -1.3320192 1.0546393 -5.1792517 2.2724898 3.0745888 -0.3348017 -0.3850318 -0.51155263 -1.0137115 3.8193645 1.8453922 -1.8023623 3.7388844 -0.09085229 -0.5295986 2.217394 0.6195002 -0.78506726 4.015025 -0.9894469 -2.2163866 1.9091923 -5.53891 -3.8754296 -0.8358136 -4.040503 -1.1133741 5.1427045 -1.5775238 1.1321009 -3.5894907 3.6395233 6.0948377 1.2371799 -0.73568636 -3.0237365 0.14163864 -1.645217 0.9170809 -0.06174475 -2.7304475 0.591939 -4.183291 -3.693925 -0.48229522 1.8418125 -0.3859093 2.427616 -0.12763539 -2.1578465 1.628624 0.42343572 3.7365642 3.7944016 0.0655094 -3.2738018 -1.0636911 1.3583558 -3.991492 0.68869424 -3.6164906 -0.37952614 -3.548728 -2.7169147 3.8777344 -3.994866 0.25095797 -1.6231091 1.0276536 0.5267646 3.6645565 3.4462025 -2.565243 0.09993865 6.522638 6.987112 -1.4467847 3.6684713 3.7987995 2.177397 -0.7269454 -7.2571387 -4.1728 -4.83022 4.985081 4.60743 -3.6132987 2.4873302 -0.7648767 4.9340925 0.9635136 0.84537214 0.4732971 5.864424 -2.0017045 1.3277074 -3.210364 0.7181698 -1.3850632 1.9390258 2.5009277	Fraxetin is a hydroxycoumarin that is 6-methoxycoumarin in which the hydrogens at positions 7 and 8 have been replaced by hydroxy groups. It has a role as an Arabidopsis thaliana metabolite, an antimicrobial agent, an apoptosis inhibitor, an apoptosis inducer, an antioxidant, an anti-inflammatory agent, a hepatoprotective agent, an antibacterial agent and a hypoglycemic agent. It is a hydroxycoumarin and an aromatic ether.
12302975	-1.515462 2.5408278 1.0010343 0.05326292 -0.1257877 -8.001952 0.9576828 -1.247743 4.9475718 1.576835 -0.98737514 -2.213288 -4.4692035 4.2408824 1.8951429 0.43498445 2.7133718 -3.4879467 -10.142818 3.941507 -2.3895986 -6.917113 -3.8027654 -1.384713 -3.554509 1.3837931 0.22060478 2.0677063 1.2570852 -2.4906547 1.0368197 -0.31726307 1.1510012 3.4998212 7.280024 -0.012412446 -2.08629 3.2616277 0.48753533 0.13492838 -4.748022 1.1356704 -0.781006 0.20569603 -1.0765065 -0.16594407 -0.26507756 2.1463633 0.032938763 8.334365 2.3570552 -1.0102407 3.9558465 -0.90045106 6.024259 0.9212696 -2.001631 4.0777125 -1.0720763 -0.09368242 1.750225 -2.8198075 0.59407973 2.1000574 -2.3727725 -0.07333223 1.4612724 2.6839738 -1.1080606 -3.6946745 0.49653563 1.6664282 -4.174196 1.6801034 0.5925624 -2.8378265 -6.161635 4.2718205 -0.05631151 0.93678975 -3.7563264 -2.770688 -1.9305199 1.3040115 1.6051321 -0.789854 3.5991485 -0.05791737 2.4002407 -1.3149261 -0.81183535 -0.6007233 -0.36601478 0.8780284 -0.4406511 -1.0577358 3.1105132 1.7960689 0.6775421 -1.850289 3.534499 -1.1009731 -5.0336967 0.096546285 5.083332 1.7859919 -0.44895795 1.4030395 0.33132944 0.9806459 -3.3647509 2.3244002 2.1000853 -1.1453686 5.4375997 -4.3189654 -0.9202432 2.16724 3.9427667 2.6382613 3.2797344 0.9451227 -3.9381385 -1.8321549 1.6428823 -6.9613476 6.013994 2.8605764 -5.82224 3.0834956 -0.5295596 1.8293556 -4.7364244 5.6358156 8.448726 1.5316095 2.133271 -1.4425639 5.652563 5.468379 -2.8350983 0.114063 1.4639231 0.87859815 7.496313 -1.276046 -3.6457932 5.404853 -5.253067 0.500795 3.5224314 1.2543386 -3.984772 1.8038926 -0.2564524 1.4980152 7.1687107 2.5195088 6.821457 -2.7110705 -6.3505554 1.4513196 -2.5421815 -0.2781906 1.6509163 -0.66933125 10.668377 3.056228 -3.7600818 -0.55771476 3.48497 5.1357875 2.3714828 -0.00071802735 -1.1734322 0.7705821 3.5950153 4.342748 -0.93376625 0.2145162 -4.6386137 0.28286394 -4.3045654 -0.3006698 -0.12749203 -2.2597513 1.1806858 -2.9512856 0.9061247 -0.63218653 2.7139387 2.2314224 1.191337 2.4103556 0.89299065 2.4968991 0.7363818 0.64616 0.8865378 0.37906462 0.9043646 -0.08248884 2.131817 4.8182745 1.693685 0.14479911 -1.0200737 0.3809608 0.51892316 2.6560047 1.2939334 -0.42276698 -3.0022335 -1.0758717 -2.2876947 3.0366244 -0.096215814 0.8287254 1.249927 -2.8198032 -0.7355911 -1.3288727 0.16707098 3.7077703 -1.2535162 -4.190877 -3.5116086 0.44085383 2.135011 0.5982205 0.6635361 0.7801379 1.2612972 1.5918741 -1.8764155 -0.16627057 3.809621 -0.14642522 -4.7827406 -2.515362 -2.4447145 -1.0624125 -1.8162736 0.15051383 3.6011844 1.3020676 0.8730226 -2.370475 -0.7451888 -2.0332577 1.6266398 1.4226109 -3.1186812 3.4959917 3.1316955 3.6070335 0.24639718 -5.23265 -2.4892702 2.4352531 -3.7441125 -1.169625 0.37664065 0.26789555 0.1734979 -0.5822699 3.0252762 1.1437925 3.4829314 0.24341322 0.30880284 -0.5100335 -0.07636138 0.17369318 5.223719 5.2910743 -0.38559514 -2.2110145 2.2832072 2.46636 -0.25549868 -1.4451361 1.0797796 0.3135841 3.252984 -3.1893067 -2.719359 -2.2949762 4.814079 2.0581594 0.6306395 -2.5999393 6.741254 -0.9988369 0.4387101 -5.674011 -0.38160607 -1.7964331 2.5025933 1.3186619	6-deoxy-beta-L-talopyranose is a deoxytalose that is beta-L-talopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen.
1153	-1.2590181 2.5067053 -1.5042984 -2.8775053 1.002788 -5.4606557 -2.0291035 2.46009 -3.1112986 0.8935941 3.2748618 -5.3100348 1.2370851 2.7769406 1.0297458 -1.118919 0.03313434 0.38519764 -6.3968678 3.0162604 -3.7604935 -3.2570891 -0.85600114 -4.6630106 0.7321743 0.47711006 -0.23311868 2.6735091 -2.344711 -2.6842566 -0.4755367 -1.4742947 2.303617 1.7672526 0.043342546 2.5245786 0.43725005 1.5751141 0.6553298 2.2038295 -2.0486434 0.87985253 0.7986007 -2.1769476 -2.9224653 -0.8752737 2.6952558 -0.40179136 -1.5672585 3.268546 3.2231598 1.5777996 0.04016851 2.1014566 -0.21356717 0.116719544 -1.5581481 -2.0479631 -1.3743154 -0.75476694 -2.2772532 -1.6286377 1.3750778 2.196996 -2.051914 2.0819695 0.6649137 0.39517054 -1.1609774 2.2406833 1.0905452 2.2444632 -1.4112022 0.6977082 -1.8552375 -1.2872258 -2.0971363 2.7486362 2.001314 3.9602506 -0.88425744 -2.3597453 0.29005998 0.5099005 0.6610079 -1.537646 0.7734257 0.49363285 3.6843293 -0.9094398 -0.35835332 -2.895671 -0.96613854 1.1166728 0.080147356 0.70558065 0.26283795 -0.22469682 -4.8959618 0.07741972 0.77123046 -0.7803012 -3.3934574 -2.5224998 2.015618 -0.20145217 -0.19636135 -1.2401948 0.35390097 0.05874285 -1.7759018 -3.0513554 -2.961838 -0.8586776 2.5118647 -2.093364 3.5976555 0.93591493 1.3636659 3.3669314 -0.034625113 0.059076823 -4.1864533 -0.83908826 3.5579634 -2.8446422 2.5647318 5.2439914 -0.16241615 -0.67782176 4.1564837 1.3243939 -3.7649672 0.86715204 4.2405467 1.3591361 -1.7498434 -1.6335481 4.197519 0.6093698 -0.79957557 0.22494489 0.5626838 3.053525 7.1474857 -5.304637 -1.3743994 1.7946651 -3.7086895 1.6169547 4.862856 -2.6708994 -6.2135096 1.1397932 -1.4398843 1.6195947 3.8076358 1.5991721 0.8894511 -3.1611266 -1.9797213 -0.2510757 -1.0602342 -2.923368 2.7155242 -2.9914262 7.7313843 2.09945 -1.1982201 -1.9503685 -0.72853637 1.1322106 3.4451447 -0.54367065 0.7436422 -1.891588 5.959186 0.6371952 -4.85689 -2.6018534 4.7229667 -1.670954 -5.146725 -0.66274476 3.9482222 1.6578393 -3.3392131 0.044641227 0.39379275 1.2800608 5.120049 0.82577294 1.0055838 -2.6997669 -3.2781482 0.4651868 1.4940517 0.7986295 0.12544073 -2.0186834 -1.8413119 -4.882912 0.7554054 0.97546685 0.5657412 -0.41998678 1.219098 -0.6417865 4.1186485 2.0154958 0.28613803 3.1052802 0.59589314 0.60655856 2.5243065 1.2433224 -3.2233152 1.1791078 1.5867633 -1.8637234 -0.16237035 -2.9954267 -4.0162206 0.41346008 -5.8329797 0.60951555 0.9789156 -0.47920436 -2.1515756 0.1273455 1.0393449 5.625255 -0.74475735 -1.9608877 -1.0007979 0.70360005 -0.22899935 0.27269292 0.35730198 -0.9825107 0.38572726 -1.5160917 -0.84054136 0.34524173 0.29466516 -2.8729942 0.2718779 -0.9160588 -2.6991768 1.4518837 1.9373071 3.8352225 -0.31690356 1.1030055 -2.85734 0.18122928 3.0527155 -3.5454488 0.32075357 -2.0175097 -0.62027717 -2.9845996 -2.1840541 1.3155284 -2.277339 -0.55535 1.552483 0.8268137 1.7134913 0.98816603 -0.32069105 -0.22834024 0.5496377 4.551833 5.7502685 -1.9897537 1.0700006 2.236287 -0.5641313 -0.59333515 -4.2955313 -4.209185 -1.8134404 3.5538554 3.7954292 -2.3583627 2.6024423 0.40102133 3.5953913 -0.16792406 3.7138603 -0.607396 3.6355045 -1.9419003 -0.348292 -3.1786475 1.4932384 -0.44037685 1.6512724 2.2984607	Tyrosine is an alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, a polar amino acid and an aromatic amino acid. It contains a 4-hydroxybenzyl group. It derives from a propionic acid. It is a conjugate base of a tyrosinium. It is a conjugate acid of a tyrosinate(1-).
86289199	9.875012 21.861061 5.66176 -13.357408 3.5944784 -16.571909 -6.8654084 14.2774935 -7.111252 10.745735 17.665333 -14.767516 3.8832836 -3.6592839 -1.4018898 -8.039865 2.6251895 13.240261 -27.5734 4.299703 -13.295024 -9.943727 -2.968278 -25.6993 -12.806917 12.743108 1.4879663 22.02065 -14.541596 -15.098536 1.3779362 -9.709481 -6.3141174 14.692736 21.855753 14.018974 -6.0375476 29.863192 -5.83141 9.745032 -5.80296 -13.005794 -5.9616823 -11.073229 -23.58221 2.6817362 -1.7442424 7.8294973 -2.3877845 13.16422 20.634184 8.978067 14.719558 12.910395 14.135257 -16.558004 2.440385 -0.57659364 -3.955749 -11.858126 -1.2655966 -25.534624 7.36066 31.380796 9.707496 0.8429525 4.096834 -6.7797475 14.06454 -2.7270217 2.0236175 1.2265121 -16.234003 13.781521 -5.3605866 5.022108 -10.145955 17.486517 6.704667 7.8502626 -14.350922 -3.5540133 2.6281157 14.511576 2.4661968 -2.6974201 12.295467 11.245512 31.004192 -16.102911 2.9848285 9.638229 15.111101 -4.1586356 -2.459466 0.43226683 9.237759 -3.527792 14.810647 13.379076 15.916367 10.977 -14.118379 -4.810631 -18.863415 6.911395 2.3595588 1.136189 7.930991 21.661743 -11.472407 4.3716617 -22.430422 -3.5772166 5.90197 1.5515791 -11.109137 8.26694 15.372539 18.07855 27.690882 7.2094026 -17.86053 -1.0067462 13.085817 -36.025158 22.052761 28.94088 -1.5889835 20.922178 25.068882 -11.972985 -13.166715 12.894596 23.418505 -7.115832 9.281229 7.0943604 33.226105 5.138703 -13.570484 -0.86725676 -1.9281055 12.080153 29.645405 -37.401783 -7.443409 29.221336 -23.103329 4.0804977 9.422126 1.3654275 -22.755598 5.8666525 -10.084204 10.55286 16.507568 29.619276 36.974895 -6.324468 -26.915703 5.790248 -16.556982 -15.458401 19.526474 -0.9776871 20.78125 19.047443 -15.584762 15.848192 12.688657 22.479044 1.0731815 -0.24850434 -7.3942795 -1.9827608 35.894417 13.021881 -19.923195 -24.457268 0.48225403 3.4645607 -13.028372 2.7563436 17.748592 10.459354 -1.2909818 0.96959704 11.869427 16.114517 4.9916234 31.48478 -2.7204988 -3.2180278 0.88804424 5.7422543 7.403009 12.47992 5.480806 3.4217672 -16.902401 -2.3246932 10.539942 10.58543 8.035223 -11.814439 0.40586618 -1.6322653 3.2087536 5.791182 -6.5224223 -1.4172753 9.261195 -18.245834 -1.9948287 -0.53573966 -11.173217 -2.7041833 26.817581 -8.547483 -9.739756 12.925293 -11.024927 13.392231 -41.755276 1.7342877 -14.416971 3.9050102 -11.631796 13.893187 4.966637 9.46918 -10.102136 -12.864915 3.6639616 -1.1228001 29.123035 -2.7493684 -14.578376 -5.3517165 -0.37895298 -3.5184534 8.445583 -9.836978 13.682999 6.832675 -0.60954195 -5.4580235 -5.3115945 19.716234 15.008873 0.42538184 0.01709168 2.8229141 3.633475 -6.3684063 14.319474 -21.525337 -14.654944 -6.053753 6.368251 -13.262739 -1.2918826 -11.414654 15.545949 -1.7234961 4.434164 -12.2972355 17.38606 -11.514226 -8.247207 -4.0498624 3.0238128 -1.7805209 10.411166 32.202335 -9.136967 -16.598103 16.75444 -5.443471 -6.9457555 -1.9782704 -10.28499 -3.2954078 22.476398 5.267656 4.5780516 -6.4354005 16.035513 10.301375 18.067205 1.3103555 17.950396 -6.0597982 10.55866 -14.994885 4.301007 1.9626999 9.446184 13.299719	1,1'-dioleyl 2,2'-dilysocardiolipin is a 2,2'-dilyso cardiolipin in which both of the phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,1'-dioleyl 2,2'-dilysocardiolipin(2-).
5281257	-2.7314892 3.5703945 -2.6189508 -2.644507 0.4679998 -6.9853344 -4.5189767 1.4422398 -1.2303243 0.5127255 8.725193 -8.107704 2.6983569 12.076626 6.9614964 0.31913808 4.5425167 2.381177 -11.455167 4.446639 -2.4758744 -5.2101808 1.3191 -5.380347 1.1739115 -1.6186168 -0.9248421 9.455226 -2.2228785 -3.3488266 0.72366655 -2.1084225 4.4133883 3.5740795 2.0352478 4.130443 1.2234213 1.8133414 1.5510099 -2.4103482 -0.9849613 1.3443696 0.002407521 -7.6711583 2.0059214 -3.7727036 7.855835 -4.7017293 2.4072473 4.864238 6.0715036 -0.26909238 2.9824164 4.6657143 -2.258384 1.8960869 -7.783764 -3.5986075 -2.2086964 -1.561366 -3.438916 -0.88599604 -3.4118896 2.3492563 -0.5437792 -1.7266216 1.6185256 1.7047658 -2.0958743 4.520577 3.9197488 -1.3417853 -0.35370362 0.6694135 -1.9982293 -4.808594 -7.937471 10.4297 9.668187 8.329916 1.7804301 -4.4380193 0.351802 -0.031416185 0.3095311 -1.4770927 -1.4705291 -4.9631042 10.225051 -3.8020003 -1.8212873 -6.1154027 1.036484 -0.07930921 1.2193191 2.3814435 2.368468 0.8270321 -5.167637 -0.029051825 0.9080063 -7.8484063 -8.134742 -2.406173 4.8819237 2.3934712 -0.1060618 -4.825031 3.2807348 -1.2057049 -3.9759924 -2.8534877 -4.2910724 -2.03383 6.939333 -2.6997998 1.5110042 -2.0668035 2.390847 6.4136214 4.2691946 -0.30773133 -5.283309 -1.4952309 9.286249 -8.118865 5.752549 4.619793 -4.199294 2.8622866 2.5826755 -0.1380165 -9.215212 -1.0887903 9.935356 6.072276 -1.7876834 -4.696319 3.4710662 7.7123356 -3.194002 -0.6953443 -1.751001 4.0297413 9.50741 -6.8317223 -2.7669399 1.1239866 -6.5067577 0.3974784 8.2533245 -3.8136008 -15.935949 4.077816 -2.9179933 2.0712733 5.2301173 0.75125146 -0.8755769 -7.563786 -1.9434931 1.704719 -1.4980748 -2.8903294 8.868967 -2.1811547 10.877597 6.1090474 -2.366323 -5.0410414 -0.11605741 2.192423 5.8802114 -2.479938 1.4752296 -1.5451151 4.219679 -0.43998855 -3.508453 4.406171 4.2248883 -2.762126 -8.83492 -5.5764465 2.8915703 -3.553495 -8.223818 3.2860923 -0.9340238 0.5235839 4.7286577 -0.0670991 1.6992326 -0.32444432 -6.254749 -0.16843444 5.3049574 -4.1009173 -0.42737907 -0.8375953 2.1112294 -9.082322 2.9693413 3.0773053 0.5972394 -0.47178861 -1.4442751 -4.6057634 6.06193 0.58265126 -1.3426701 7.4955187 1.9650677 -1.0403867 3.8909943 0.32790157 -0.43663457 4.1749496 0.41738555 -3.3319213 3.4427073 -7.7064915 -5.0323706 -0.6799349 -6.969419 -1.7471853 6.716907 -3.8017433 2.4484391 -5.0352564 5.587825 9.11978 3.9001985 -2.7811682 -2.8806765 -0.8701878 -3.4574656 0.5758016 -0.5513579 -3.7337005 -0.23048054 -6.9034257 -5.2851157 -0.68152857 2.0450103 -1.6595739 2.9475267 -0.67380255 -2.3671799 1.9422507 1.4343191 7.3206854 3.7751524 0.7508867 -2.6749535 -0.96807534 2.8390164 -6.025862 -0.15326771 -6.012463 -0.22109133 -6.747279 -6.095038 2.17261 -6.989817 0.3511945 1.2152627 2.07117 1.3568537 4.2525816 3.3586402 -3.4314313 0.8081878 10.750384 6.7729855 -1.864001 5.5306454 6.8715916 2.9105775 -1.5882664 -11.336866 -6.5704403 -6.6943374 7.725986 6.3333273 -5.5455585 2.9457548 -0.21994814 7.251022 2.0803928 -0.1685496 1.8301904 6.457655 -1.6622767 2.983368 -3.8865135 3.3376658 -1.4033365 2.651816 4.9105287	Leptosidin is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 6, 3' and 4' and a methoxy group at position 7. It has a role as a plant metabolite. It is a methoxyaurone, a hydroxyaurone and a member of catechols. It derives from an aurone.
439528	-1.8181516 2.9215727 -1.3198613 -4.37288 1.7911034 -9.244441 -3.8868523 4.564897 -3.3323236 2.052793 5.203305 -7.074457 2.2562153 4.9857817 4.7198005 -0.9090146 3.6723418 1.8959066 -8.995336 3.6483018 -3.381613 -5.8052464 0.97573596 -8.510194 3.4869874 -0.42597488 0.41438362 7.481562 -3.019244 -3.8352783 -1.8458858 -3.9948573 3.1868987 3.0917907 -0.98284125 4.5602694 2.1073873 3.2790096 0.19754279 1.6537445 -3.2316327 1.8186722 1.5008154 -4.799732 -2.08754 -1.3401176 6.527164 -1.7836211 -1.0474216 6.406532 6.496871 1.7334608 2.3210125 3.6243806 -1.9927443 -0.29035273 -5.6692286 -5.5345063 -2.0410147 -0.022307593 -2.6847568 -2.0912673 -0.8854738 -0.0481629 -1.8546767 0.4624015 0.6678112 0.7521533 -1.4629617 4.70037 3.1272445 1.6889372 -0.92086726 2.220606 -2.7244947 -3.8264928 -6.610744 5.5323644 6.438455 6.4300466 1.3989884 -4.748473 -0.7264266 0.1534469 0.35251063 -2.40861 -0.09984833 -1.5335691 6.882427 -1.740242 -0.7270562 -5.456889 0.11177709 2.396913 0.8558228 0.8653684 1.7023064 -1.0894582 -7.735233 -0.80980724 -0.8438467 -3.9625418 -6.867688 -3.1810095 3.9655828 0.2613381 -1.8197736 -4.455455 1.9388504 0.43258992 -2.4916914 -3.9796617 -4.404948 -0.34909287 6.499604 -3.1344054 4.7147603 0.41697538 0.4427679 6.353748 1.8889725 -1.2277284 -4.466248 -2.6230915 6.546545 -5.384084 4.3539677 7.004894 -0.7369321 1.6776747 4.472652 0.73231643 -7.6658278 0.9171743 6.5268116 4.0900235 -3.2477982 -3.5370111 4.4316564 5.089093 -2.1514707 -1.366715 -1.6425338 3.9849641 9.576347 -7.536622 -1.1186508 1.2599115 -5.5544915 2.047638 8.107019 -3.5777853 -10.894885 1.6362042 -2.4559739 1.8748844 5.514504 0.38953397 0.67680854 -7.0109487 -3.0278718 -0.7565366 -0.7492267 -3.638593 5.670552 -3.7090201 10.19144 4.266036 -4.3943763 -4.5645704 -0.93240225 0.64377725 6.966758 -0.075528815 2.4367013 -1.8650308 4.6750636 1.041988 -5.3170147 0.3650811 7.930612 -2.3042781 -8.337856 -1.9801137 4.1061 -0.20528343 -7.0194664 2.1001368 -1.8422245 2.939356 6.7091465 -0.5919604 0.39881778 -0.91963077 -7.656799 -1.0732927 5.4482455 0.27928206 -1.2929341 -1.8936443 -2.0161452 -9.42746 1.7390903 3.062229 -0.42658237 -1.2684643 1.3947866 -1.2609042 6.122773 3.3833628 -0.9607043 5.4209023 1.3986168 -0.8349638 4.5276484 0.9354515 -3.6759076 1.1590955 0.7638999 -3.874925 2.2013242 -3.9814677 -7.3373036 -1.4751885 -8.259739 1.3314708 4.1593246 -0.31310213 -0.6936604 -3.0777025 4.0676923 8.578793 -0.6293283 -2.3707042 -2.7620788 1.1442188 -1.3194091 0.35762912 -0.16811067 -2.440391 0.56123465 -2.5263138 -3.60704 0.67954284 0.22101183 -3.8561084 2.3964179 0.4906236 -3.6703453 2.7631733 3.5457869 6.7545877 0.96092826 -0.045338728 -4.762938 -0.7298374 2.7433436 -4.3961143 0.7330687 -5.9491725 -0.2168728 -5.661324 -4.1866837 2.0215218 -5.759053 -0.7521608 -0.3174367 1.8165274 1.3774848 3.0187492 2.115716 -1.6699595 1.1416909 9.881067 7.6619844 -3.2556655 2.079288 3.761981 0.00021017343 0.1539461 -6.8479543 -5.465376 -3.1178384 4.2881656 3.533243 -3.6359093 4.8236446 -0.6085732 5.1098137 -0.5576883 3.4476478 1.1144595 4.677852 -1.9317076 1.1069432 -4.669255 4.435907 -2.6077564 2.5310977 4.9087243	Licodione is a beta-diketone that is acetylacetone in which a 4-hydroxyphenyl group and a 2,4-dihydroxyphenyl group replace the two methyl groups. It is a beta-diketone, a member of resorcinols, a member of dihydrochalcones and an aromatic ketone. It is a conjugate acid of a licodione(1-).
16061269	14.420821 8.121745 5.6355677 -13.631078 -14.366879 -12.638081 -15.13751 0.80754113 -14.378848 19.401995 32.58213 -8.868435 20.998737 10.649272 10.926237 -14.657513 22.02995 0.09173456 -26.13166 6.347909 -0.096304 -11.0241375 -2.4676952 -18.132082 -20.924213 -2.2118049 19.008316 36.10726 -9.718825 -16.34319 -4.127245 2.623163 -4.3343043 11.310909 28.230825 12.946118 10.925345 0.08865657 6.57099 5.0760026 10.557424 0.3362895 -0.80913955 -9.976177 -0.5653691 8.314565 0.92124397 -6.466317 -2.0942812 -4.3009796 17.613665 4.441477 2.5633552 7.294811 2.5561514 3.6269145 -7.9386153 3.2690287 3.5094423 -10.775238 12.224112 -4.6411686 -0.9015429 17.917242 -3.1897254 3.7633464 8.829675 2.0713036 14.81772 -14.590228 14.912495 3.1762426 -25.449287 2.2769825 -7.9256654 -1.1987045 -23.381706 12.71588 11.727038 11.097283 -9.521393 2.4278445 -0.16973267 21.23839 2.8462455 -4.8138633 -12.544582 -8.761003 15.263903 -4.371131 0.29062474 0.13390239 15.503055 8.208709 -2.8514047 2.623314 4.1958036 0.029639632 -2.4509838 1.8000479 11.915525 -5.193852 -5.741891 -3.088083 -5.854707 10.809951 -6.4538827 -1.8360295 9.856198 9.917791 -6.4126744 -0.15781876 -27.399199 -17.86351 -2.4408937 -4.915372 -12.7018385 16.889864 8.839164 17.462221 15.668262 -6.3394074 23.487417 0.7380186 10.603191 -27.476168 16.041683 13.228472 -6.1758275 17.31515 4.0370154 -8.550507 -18.991356 9.903353 8.557095 -7.7657876 -3.1486874 -0.8564619 25.991585 15.722015 -4.8392467 -1.1601351 3.2725458 9.667588 14.849374 -40.928165 -12.379809 11.607626 -9.929098 -7.1395617 -12.516142 -4.054746 -17.369558 13.940908 11.995714 -8.8716955 -11.19674 14.901705 23.02409 -9.528354 -15.740175 15.229013 3.5984445 -11.0632715 8.980478 5.945138 6.078927 26.538586 -13.075954 -2.0201213 1.9819522 28.578545 -4.3505344 12.055835 -7.329925 -0.46472782 20.11866 12.247782 -5.1865983 -3.0199926 8.764198 -4.5931883 -16.496193 -2.993008 1.5689495 0.60731965 -19.40095 2.9419854 -5.186456 0.5397365 6.376915 13.579959 11.553336 -8.679322 19.321087 15.77951 20.601725 -11.749662 13.238825 10.311474 7.5656533 6.6855164 0.76850337 3.3659506 -7.979232 -6.3991194 5.023952 -12.150476 12.875863 -8.587152 -1.5929456 8.968836 11.066858 -6.074614 10.146124 -2.9371822 3.47281 -6.9052253 7.6103992 3.7167642 4.2103643 14.025741 -12.057745 2.7061923 -14.082628 11.859576 -4.897978 4.120021 3.9546056 11.054441 4.4143133 12.801428 2.0087469 -9.6998415 1.763407 -7.923693 -5.067125 -13.669504 -11.879561 -19.996958 -6.1415205 5.97717 3.689355 -10.707335 -3.0297542 15.931677 -7.65918 1.8504391 -9.662735 12.124768 3.9867787 9.123596 4.9570937 2.3579075 -1.3728548 -8.657621 9.261508 0.53242123 -5.79126 -6.9583797 0.8733817 -7.167886 -13.100821 -6.170764 -6.2329755 12.038497 17.611362 5.7042456 10.455169 -4.744769 -6.667341 -10.589621 4.1826315 7.291187 -8.093581 6.3262177 -3.422946 16.193579 6.734119 -0.80933625 -24.515368 23.106544 -14.220863 2.2863688 3.9762597 6.5325794 -1.6992464 0.36047858 10.643231 15.340336 11.500652 7.922707 3.2685897 -0.67438084 -5.664387 -6.533438 -3.191998 11.70505 6.8366976 5.1578703	2-oxospirilloxanthin is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2-one in which both hydroxyl hydrogens are substituted by methyl groups. It is a carotenoid ether and a carotenone.
16756914	-7.3361397 5.828343 -10.547335 -2.1247723 -7.552425 -11.304709 -2.743316 4.4073744 1.5864137 5.812037 7.5456815 -15.930224 -2.078351 13.404843 -0.9249191 -5.070924 8.505404 -3.2940643 -24.659115 5.80196 -11.605123 -17.93564 -8.185055 -6.104263 -6.634415 -1.8968459 3.6182888 18.28778 -3.695078 -12.265824 5.901922 -11.77112 -0.69340914 12.588938 15.7355 9.447459 -2.2061987 3.4179132 -8.310714 3.5199614 -2.9269085 3.8369164 0.91907316 -8.651366 -9.890552 -11.897104 6.6039524 1.3676057 4.2841473 13.792971 14.248889 0.1791489 11.041583 8.488983 0.43794048 1.6963017 -2.5031533 -1.7328591 -4.8294144 -2.920047 1.1735444 -5.888587 0.9747871 12.560263 -8.005901 3.0991476 17.126438 15.224596 1.8165683 -1.4621195 -3.114656 1.9406166 -15.856152 -1.9087567 0.79365104 -7.3119173 -13.493056 18.085024 11.300952 17.199896 -5.5557804 -4.194034 1.8568554 12.388062 5.0652795 -8.306051 2.52626 -5.832036 20.585281 -9.511943 -4.321046 -0.5925807 -1.8906773 3.4103835 -8.070311 9.126157 4.662426 7.52301 -4.286668 -1.8159273 1.1284992 -10.563687 -15.357315 0.019627608 10.139138 3.1524227 -3.0593617 -6.088559 -3.6467135 7.609289 -12.631075 -6.4573 -12.100885 -5.910545 10.214991 -4.0689955 2.790047 3.6358562 8.086811 14.688145 7.1350336 0.5414952 -10.835239 -3.6647544 13.337265 -20.823122 24.069338 9.143377 -4.023363 11.093571 17.61872 -2.1977615 -18.718962 12.732729 19.33273 1.5102949 4.434223 1.4362324 14.799955 16.846462 -4.388258 -7.532983 -7.0845313 10.574635 16.976936 -11.822202 -6.993447 11.906641 -13.98697 -8.719324 5.1309333 -6.186865 -29.700624 9.700522 1.5641816 -10.152493 15.06904 3.1341388 8.272366 -14.419124 -11.454536 4.239591 -13.3109865 -7.607923 7.029135 -3.850761 24.579655 14.675128 -15.681899 -13.872283 -1.0941178 15.274391 10.626094 0.2475331 -7.204058 -10.339834 8.791066 15.018545 -8.081308 -2.6844203 0.23818049 0.79916495 -11.639081 -2.8200538 5.307561 -4.6515446 -6.533232 9.262223 8.267929 3.6859949 7.405838 7.155049 4.211753 -1.1200646 -0.7741239 -0.6817046 9.65493 2.215162 2.6234922 5.5289807 -3.6767836 -12.685052 4.967586 21.150768 -0.64395434 3.9050848 5.6146774 -7.7324667 7.7894835 2.2142553 5.1359644 -1.3122315 2.3837087 -6.096032 1.4040751 5.5402946 0.6966069 0.2887803 -3.5577867 -3.1640785 1.6193438 -12.727311 -12.023631 3.778178 -15.869211 -5.571757 0.21841124 -1.1612444 -5.4814343 2.0560346 4.3431053 8.314196 2.3010623 -2.4375873 1.1852174 -2.690318 5.492149 -3.7583792 -2.8965805 -9.053368 -7.3722816 -6.600158 -6.454583 -1.2237136 5.9699283 -2.1596513 3.8231387 0.46920317 -9.673458 -5.5364275 15.352572 9.531795 -3.0249422 7.037627 -6.3637314 3.008263 10.004266 -8.800242 -1.1483364 0.16230144 -3.6103358 -7.604468 -10.843606 0.11501762 -6.864115 1.6200651 4.986363 4.0583878 10.783545 5.4464526 7.6967506 -13.429046 -0.83191806 9.344541 11.784678 -2.8633168 7.1111994 9.197783 3.1852515 -3.4864588 -26.180693 -3.499239 -6.1162624 15.887109 15.783415 -6.9395466 -8.830302 1.6528124 18.122818 4.097266 7.3351607 -4.7367206 21.02368 -7.6331387 -3.494195 -19.965113 3.4009597 -4.8557463 -4.0737267 12.01576	Respirantin is a cyclodepsipeptide isolated from Streptomyces and Kitasatospora and has been shown to exhibit antimicrobial and antineoplastic activity. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a member of benzamides, a cyclodepsipeptide, a member of formamides and a member of phenols.
440195	-1.0398666 9.493754 -0.013722993 -1.5823548 0.7699946 -15.38038 -5.1947646 1.7010877 2.3957417 3.408974 3.7195828 -6.1906404 -4.032223 10.195887 5.1154194 -2.2668207 5.320829 -2.236437 -16.978544 8.501421 -5.523367 -8.31704 -5.9353213 -6.6929035 -4.119851 1.3830378 0.037089407 8.5744095 -0.33448994 -4.7446485 0.34547287 -0.94579613 4.896147 6.035952 7.6722345 2.3843074 0.10879162 4.919612 -0.49519014 -2.0393517 -7.324339 4.496316 1.8678154 -3.2534852 -1.1951194 -4.3696795 5.929667 -1.1631281 -0.56472665 10.400397 8.373442 -1.5397645 6.837657 2.0548635 3.7110028 1.0091895 -5.515844 -0.49118567 -5.2040515 -0.47014788 1.0314028 -2.3868306 -3.247403 3.6231892 -2.8080344 0.28990686 1.0232848 3.3775108 -2.080424 -1.2289637 0.6792966 4.407489 -3.2840707 2.6300416 0.9236284 -4.9445376 -11.397992 11.881707 4.395622 5.776676 -0.42746848 -6.321967 -0.24666542 0.7130344 0.44160572 -2.4166565 4.3078895 -3.598071 9.738454 -4.8267093 -0.8015613 -6.6309104 -1.641976 1.6316483 0.07754427 -1.2805778 3.3936505 1.9243476 -4.5262694 -1.8851238 1.1921613 -5.6920223 -10.514073 -1.7605748 8.998795 4.544903 -0.58003676 -3.6800945 2.5271604 2.133665 -4.7763762 -0.9845363 -0.51845825 -3.397348 12.655275 -8.1357565 0.06732646 1.4549253 6.153697 7.9024925 6.0888424 0.86151403 -9.078664 -2.6681786 10.372862 -14.577884 10.4727955 7.1054573 -6.4467187 4.6888843 2.8859143 2.408237 -10.428493 7.0350294 16.588144 6.4390326 1.3198866 -5.134269 5.0498238 11.527301 -5.129635 -0.00784187 2.004688 6.00067 16.924753 -7.0352025 -4.9972477 6.585993 -10.303514 2.84671 12.402733 -3.212403 -14.627487 3.1704655 -1.8267801 1.9900883 10.749504 2.887634 7.304044 -9.885727 -8.424626 0.9866331 -6.0431113 -2.9794438 6.589315 -2.0469904 20.44114 6.0259085 -6.637917 -4.826318 1.4740953 4.013021 8.737568 -3.039847 0.7794353 -2.493023 7.36825 4.9158406 -4.796808 2.7946968 0.055891037 0.80191225 -11.394311 -2.4785094 3.362743 -1.7886763 -3.1760795 -2.1220882 -0.35713547 -1.1609236 6.7105064 -0.4398218 1.4059517 1.9244435 -5.515528 1.1105694 5.094905 -0.33411872 -0.4253472 1.0587742 2.773641 -9.117803 4.0221553 8.63293 4.3180494 1.0937909 -2.6900795 -2.402099 4.603515 4.8863454 0.3258255 4.467693 -2.2223177 -2.3775191 1.8458749 5.0107694 -1.5774149 2.1188796 1.0029442 -6.123449 2.4732227 -9.5360365 -4.8931613 1.3237172 -6.164489 -5.178024 1.4888203 -1.2503638 3.7283175 -1.1790998 3.2332268 7.5936823 5.8435345 -0.19473368 -4.3819427 -1.2141731 1.9485188 0.2814519 -4.8624024 -5.0210643 -2.548071 -8.041024 -6.279297 -0.029505985 3.2006445 -1.5108168 3.2847798 -3.0462565 -4.201998 -0.2951051 3.356799 8.174553 0.084003344 1.2793221 0.0035361648 4.303993 4.204859 -10.392756 -3.071147 -3.3929207 -5.7801623 -5.163966 -3.5055609 2.5753179 -6.4833207 -3.1377754 1.6207085 1.9802073 3.796364 3.4851546 2.9601703 -1.9492834 1.1175495 8.043381 14.549644 3.7629175 3.2227905 1.321971 2.807124 1.8068626 -8.188502 -8.458363 -4.3855634 6.857562 7.340365 -7.399215 -0.808496 -3.3403678 12.138278 2.485993 1.0967951 -1.1614361 14.271135 -1.7070019 3.7316523 -10.426614 1.9328893 -3.2132802 3.6312027 7.005582	7-hydroxyflavanone 7-O-beta-D-glucoside is a flavanone 7-O-beta-D-glucoside that consists of 7-hydroxyflavanone attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is a flavanone 7-O-beta-D-glucoside and a monosaccharide derivative.
11955716	1.9203919 7.600585 -3.4443526 -7.2745185 -2.85822 -7.2226343 -10.754725 3.8061757 -3.7705307 1.55753 8.326229 -11.604829 -1.4185901 14.3569565 3.2492557 0.61631346 8.299504 2.235033 -7.0754156 6.677529 -7.4092774 1.5953401 -6.479489 -11.022896 0.10004377 -1.5926249 0.18745995 14.66374 -6.1250234 -2.1180086 1.9036946 -1.968312 2.0363708 6.688149 1.8190215 2.9162295 4.0704756 2.3108797 -2.769157 -2.7213326 -4.242217 -0.94439566 3.1941006 -4.759388 -0.8165246 -2.0143664 9.7262535 -7.528516 1.9008598 3.8953817 6.7454376 -1.74061 1.7026784 1.5164043 -4.872545 1.0326251 -4.2764425 -2.645585 -5.2967157 -2.8395476 -0.7353618 -3.9205182 -2.969826 6.9233694 -1.3513848 -0.051676482 -0.85424435 1.8245463 -1.5055655 5.1189733 0.68376255 2.218688 -2.1578445 -1.8443478 -2.0376332 -4.2937627 -4.2324605 11.932576 12.253305 10.389522 -1.3720707 -4.8492756 -1.1064907 5.0919027 3.0193977 -6.9253273 1.3477106 -2.5556567 16.20994 -7.8276505 -2.7697005 -6.7796288 -2.9350698 -0.029531982 -2.9640543 7.255792 -3.7331991 1.0175431 -8.489264 3.113528 0.034645274 -9.8496 -9.44458 -1.7458849 3.7830122 2.114216 -2.3202279 -5.226398 -1.6334964 3.8949502 -2.5862486 -4.3363686 -2.9043484 -0.6933679 12.486632 -7.055316 -0.030741721 2.3630924 4.8508687 8.762033 1.2266192 -0.6750276 -5.3923826 3.0632265 8.259949 -9.215757 9.625499 10.309177 -0.5442874 3.7689645 5.306408 -0.585866 -15.178266 3.6412578 10.964387 4.6503735 -0.0011494276 -0.765438 5.3618097 6.7886124 -5.5401645 -1.1125585 1.4225787 4.3883786 7.8085523 -7.629993 -6.0899568 5.3364496 -6.9580126 3.4374058 6.2246666 -5.2273526 -11.40567 1.1197753 -3.5732539 -0.24949843 3.5180802 2.6270037 1.8606182 -6.51827 -3.9093564 -1.8852375 -8.762802 -5.9495564 1.148983 -8.152531 13.539649 4.7123284 -2.5689278 -5.0515623 -4.241025 -0.67033356 8.310919 -2.2693849 1.9224274 -1.7611451 1.0486953 4.9837894 -9.343943 1.8510941 8.510974 -0.35368896 -6.9697266 -1.2839526 6.888006 -2.5285687 -3.9218564 5.813827 -2.95046 6.3347826 9.640554 -2.1330776 2.8249755 -2.5572815 -7.5097094 -1.2060536 1.5150743 -2.0519474 0.31890103 0.93989164 7.6776433 -6.9951377 1.9974566 1.2332996 0.97218764 4.16963 3.8758984 -3.3703825 4.341525 5.899647 0.5303304 4.171093 0.12387806 2.7771714 5.840721 0.7773173 0.9578645 -0.23410255 -4.8096013 -0.48677891 7.67029 -11.180423 -7.095769 -6.760396 -8.29443 -2.25966 4.7745523 -4.6803875 -1.151834 -2.8167515 2.616666 6.544686 1.9677691 -2.8179386 1.9176263 2.852359 -2.9634037 2.7412436 1.7154651 -0.99760985 -0.21854365 -9.067198 -7.224092 0.7665383 -3.1629128 -3.0120862 2.8716724 3.4584885 -6.1014686 1.842783 8.233273 8.568422 8.694422 -0.8640898 -7.122919 -0.25592312 4.529547 -6.257273 2.3891108 -8.137911 -1.4404911 -3.6019135 -7.724174 5.216442 -9.849064 -0.22563268 -2.1902895 0.8631257 3.5092094 5.805499 2.1125798 -4.2217913 -1.9662353 12.171921 13.612245 -7.890594 1.1370587 3.3144498 -6.4757524 -3.7514904 -13.853727 -4.473081 -8.35642 5.7505755 5.5598774 -5.744134 1.8555806 -0.37665197 5.039828 -0.70019096 2.4110668 -0.6446328 11.838276 -5.6954517 1.1736553 -9.280165 1.1883059 -2.371963 0.7226008 4.4091063	Onalespib is a member of the class of isoindoles that is isoindole in which the amino group has been acylated by a 2,4-dihydroxy-5-isopropylbenzoyl group and in which position 5 of the isoidole moiety has been substituted by a (4-methylpiperazin-1-yl)methyl group. A second-generation Hsp90 inhibitor. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of resorcinols, a member of benzamides, a tertiary carboxamide, a member of isoindoles and a N-alkylpiperazine.
9543252	2.8487694 4.065611 0.51877064 -2.3407924 -2.5181613 -5.0327024 -3.051462 1.8599778 -4.3123946 4.44029 5.7563624 -3.036849 3.037046 -0.12857923 0.45046067 -4.2586517 3.0158017 0.83925086 -5.855196 1.9766257 -1.0280753 -3.193344 -1.6430248 -2.9229863 -3.4005308 0.41972893 3.4987707 5.2659864 -2.1333077 -4.196191 -2.333969 -1.2660637 -0.67538935 2.1668472 5.8279366 2.9021716 0.37468904 0.19543992 2.1886415 3.417953 -0.369852 -0.5449372 0.25582978 -0.30102283 -1.7269487 3.0456405 -0.12902877 -0.5926806 -2.1959162 -1.8892524 3.8679914 1.4175074 0.97720826 1.8540344 0.13157013 0.49988678 -1.9714556 -0.84964895 0.24348189 -1.4661494 2.0999265 -0.15756197 -1.1787171 0.97532165 -1.7148905 2.809698 2.3760202 1.3344537 2.2376091 -3.6287885 4.6316304 1.2983304 -4.732028 -1.4329965 -2.4430878 -1.1194657 -3.7158303 1.4575377 0.941495 3.8473907 -2.071942 -1.983258 -1.4259421 3.6928635 1.1014558 -1.1056114 -3.3610315 -0.2652287 1.0555804 0.11558309 0.28291765 1.2553064 1.2372392 1.747664 -1.998991 0.50210685 0.11748167 -1.6212095 -2.420547 -0.20210177 2.8297365 -1.5613089 -2.232884 -1.4901085 -1.5041072 0.5783654 -0.8432365 -0.6747074 1.6087835 1.215913 -1.0458837 -0.091717735 -3.9529836 -1.6495394 1.0999701 -0.4125524 -0.37355658 2.6836612 1.7405431 3.306999 3.42815 -2.468223 2.7358594 0.0020136982 1.4998801 -4.949167 4.1358447 3.2242665 -0.55496645 1.3801631 2.4677167 -1.0183916 -2.8483565 2.260675 2.0011513 -0.9385934 -0.37583938 -1.3175645 5.0552697 2.1078153 0.94940764 -0.5083521 0.9581032 2.4590101 3.670982 -5.202974 -2.0454795 3.063179 -0.7988165 -1.8136706 -0.8845468 -0.17416729 -2.5139031 -0.20825422 2.6855385 -1.1459694 0.4719717 1.4554853 3.6719313 -0.51072115 -4.456748 3.5015726 1.7125338 -1.964685 2.7759628 -1.694072 2.4782271 4.2606344 -1.9133682 -0.2957975 -1.4111785 4.245798 0.35110825 1.2167267 -0.4383767 0.7018906 3.0684378 1.5146937 0.19633617 -2.2221994 2.6386979 -0.92576265 -4.0143147 -1.3502736 -0.08069192 -0.32719338 -4.1543193 -0.086654365 0.32261407 0.4466427 3.7147453 4.053764 2.5149832 -0.9774141 -0.24765754 3.1284192 4.294692 -0.46088356 2.2649071 0.80162245 -0.6669518 -0.07388441 -0.04826229 1.1080357 -0.4926743 -1.0321201 2.301758 -0.8795481 3.4504128 0.19110847 -0.2532967 2.177789 2.3852491 -1.4499142 3.522215 -2.5274148 0.37244204 -2.7895389 2.0196881 0.37118864 0.6571621 2.9247565 -3.0820084 0.9402911 -3.236099 2.1127193 -1.3721418 -1.0590957 -1.1328368 1.8698698 0.21782643 2.048216 -0.2885558 -0.7197637 1.0039601 -1.1944851 0.56963456 -3.6993632 -1.5354539 -3.71278 -0.49643514 -0.03652835 -1.2232802 -1.7021633 -0.65775543 0.8448683 -1.381016 1.9446542 -1.271849 2.413725 2.4832423 1.147116 -0.0071434267 1.3368452 0.19998571 -0.23647484 3.079515 -0.90552694 -0.5773785 -2.4709947 1.0882297 -3.7111058 -1.1390768 -2.0865302 -1.1653763 2.1364038 3.8055422 2.0641496 2.784554 -0.67200786 -2.4249513 -0.056513824 2.0878987 2.4313097 -1.12595 1.7633188 1.2722484 2.047433 0.09530808 -0.87554526 -3.956395 2.7448192 -2.3029432 -0.65782255 1.1828179 0.66201794 0.6885749 0.29705548 1.317597 1.8150895 3.7358716 0.5084687 0.005031705 0.33428606 -0.1948928 0.0039118975 -0.5492042 1.8121816 3.1754227 1.5348881	2-aminomuconate 6-semialdehyde(1-) is conjugate base of 2-aminomuconic 6-semialdehyde arsing from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 2-aminomuconic 6-semialdehyde.
6450	-2.217746 3.7193313 -6.76343 -4.586327 -5.918384 -5.9254723 -4.956544 3.1772537 -1.498874 -0.4617182 6.952374 -11.055568 2.5497723 17.215673 6.4204626 -0.08272322 7.281173 -0.5421811 -17.172718 3.4361703 -8.110227 -5.6208587 0.85847974 -7.5598226 -0.9300091 -2.7053313 -3.6611953 14.366852 -4.599867 -5.0705214 -0.42939615 -3.996522 4.5214057 8.979775 3.4789708 8.710821 -0.33113557 2.151578 -1.2513367 -2.0239747 -0.18191749 -1.9372125 0.31752294 -14.138864 -0.2950273 -4.087599 13.376189 -5.196373 2.2369814 5.969812 10.756983 -2.1476424 6.857218 10.711424 -3.773446 2.7582517 -4.9566092 -4.2254944 -4.424657 -3.3486488 -2.4709892 -3.0542195 -1.4150993 6.4710503 -2.7743835 0.26456982 2.563269 5.0706506 -4.585701 6.316872 2.2871926 3.3034027 -5.389579 -2.7965958 -3.9275846 -5.218816 -5.640247 10.156789 18.012136 12.616049 4.6448793 -2.8576999 -0.6352071 5.3435535 -1.1402254 -5.8720145 1.6457303 -4.43109 15.418706 -3.490939 -3.5312586 -9.343284 -3.3035626 -1.17525 0.12368387 10.774715 2.2180269 4.63215 -7.030223 3.7163634 -0.4739405 -12.348425 -10.494889 -1.8653171 3.8526297 1.8400074 -1.4368576 -4.585908 1.0612686 -0.35413712 -7.071754 -4.8150525 -4.5357685 -4.2165933 7.6409426 -3.0180912 2.4068375 -0.13588947 3.5094235 10.792293 3.294532 -1.9174093 -9.581636 -2.2038925 11.125257 -11.973181 10.632338 4.3410096 -2.3419697 4.5210137 7.4186077 -4.0182204 -16.542421 -0.00538319 13.33124 5.480848 -2.2242062 -4.4024577 6.3642893 11.063045 -8.667546 -2.216656 -5.1215453 4.2470703 10.728451 -9.669794 -6.9765606 3.9569201 -9.424824 -0.71689296 6.6460075 -7.7240644 -23.80035 5.100868 0.94448406 -3.6424234 4.616932 1.6142331 -4.8170853 -8.00752 2.9719129 0.22055559 -7.126728 -4.534123 3.8398178 -3.665768 11.783764 7.2350073 -2.6823044 -7.84761 -2.5740943 3.291963 10.235548 -5.0436606 2.3268628 -6.127098 5.2484617 2.9240386 -8.154428 2.5111732 5.761077 0.6962968 -7.0497055 -4.8912377 6.109218 -1.4251065 -12.048701 9.64585 -0.48462173 4.0464344 10.639181 1.5121975 -0.24404559 -4.3480835 -6.5884533 -5.7505517 4.826269 -4.2067533 0.40289655 -1.2359432 4.9482045 -11.021209 6.7998323 5.0474477 -0.51709986 1.8593864 0.073070556 -5.7708797 8.646928 4.5218377 -5.255222 12.404658 -0.3495352 3.8941011 6.6100473 -0.5514799 0.10237825 7.877904 -0.3377922 -1.6671462 4.8737254 -16.491106 -6.1573095 -1.8403256 -9.831138 -3.554164 11.366364 -8.56396 5.074548 -5.6175995 8.518612 16.083477 5.5530806 -2.1302392 1.536646 -1.1050056 -4.578933 2.0261595 3.4646456 -2.3012762 0.2539426 -9.282591 -4.9807262 3.02795 -1.1138982 -0.9360328 6.6418624 2.6544797 -6.5514526 1.6625366 2.2967086 7.5725036 9.333565 -1.2138394 -6.7321415 -0.7224247 4.103669 -6.525253 5.025462 -5.69067 -0.8244874 -2.118573 -7.1853576 5.4281707 -11.036907 2.6212854 1.2475834 1.6786629 3.4096324 5.9207225 8.915043 -8.550882 0.43255085 18.820614 15.853336 -8.895681 8.86897 13.470363 -1.5017185 -5.4428687 -17.086178 -11.486662 -13.818093 10.058499 9.300223 -6.644903 0.051964507 -0.4036327 8.654748 -0.3748122 4.9807053 4.241785 14.558828 -8.942986 0.6592752 -9.963471 2.1138368 2.2164273 2.5146704 2.736914	Bromothymol blue is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl groups. It has a role as an acid-base indicator, a dye and a two-colour indicator. It is a 2,1-benzoxathiole, an arenesulfonate ester, an organobromine compound, a polyphenol and a sultone.
54675839	-1.2944732 2.1396737 -1.2933106 -1.9346611 -0.16476734 -4.9656057 -2.4406593 2.2802684 -0.5682793 0.8134841 2.4646482 -4.027604 0.35456485 3.1443357 2.5132644 -0.591792 1.5266738 -0.14050654 -4.919494 2.3276978 -2.1877372 -3.7145312 0.4854054 -4.367849 0.7137297 -0.5147123 -0.09429625 2.5551417 -1.7493836 -2.4775782 -1.0238222 -1.3424182 2.0894268 2.3067153 0.07114823 3.3348923 0.48973474 1.4895697 0.34505522 1.3152736 -1.8395389 1.1095138 0.3160721 -2.9628732 -0.021260157 0.24682654 3.2293143 -0.9039395 -0.9343782 2.587665 3.5369213 0.047796205 0.8729256 2.712323 -0.36779785 0.008413821 -3.076601 -2.6149619 -1.128524 -0.016244195 -1.0743572 -1.3647988 -0.990279 -0.39720547 -1.2705177 0.9391867 1.2546563 1.4838831 -1.3845143 1.8487128 2.2161734 0.7242664 -0.82521176 -0.3081797 -2.0054786 -2.2743669 -3.4045444 2.921039 4.191917 3.3306382 0.86997324 -3.2635021 -0.26287097 0.040680677 0.41311762 -1.1726593 -1.0473303 0.3298762 3.3150182 -1.1034881 -0.54816043 -2.5447464 -0.44884327 0.36772212 0.24256979 0.47323933 1.4637631 -0.9112027 -4.0947623 0.21495652 -0.2988161 -3.0850713 -3.880249 -1.7202299 2.4551063 -0.3508826 -0.7957073 -1.5856093 0.8925545 -0.3095152 -1.2190572 -1.1494288 -1.2021884 -0.91521597 3.4446619 -1.5285909 1.5427402 -0.1220697 1.2918018 3.6611423 1.7667377 -0.7200803 -2.7435594 -1.8233284 3.3871589 -2.1618996 2.3361778 3.5955496 -0.70726067 -0.0037805326 1.8631376 0.9403964 -4.4504304 0.2385882 4.2015247 3.0643992 -0.5172842 -2.8984232 3.4397829 3.2494721 -0.9058112 -0.82648367 -1.9837871 1.8741804 5.3258767 -4.5260334 -1.3867025 1.0982256 -2.2513878 0.8644781 3.8745635 -2.004456 -6.255075 0.7436895 -0.45987326 0.7685766 3.7205727 -0.0138754845 0.05579813 -3.1562681 -1.5513396 -0.68495584 -0.6153941 -0.5696851 3.8003817 -2.862047 5.490095 1.6382554 -2.5247068 -2.047771 0.18231684 0.106223464 3.8334155 -1.3272194 1.147535 -0.7283292 3.207699 1.4935427 -1.3600035 0.66435575 3.124563 -1.7334076 -4.9507575 -1.0829353 1.1446536 -0.6495388 -3.4878523 1.1165287 -0.40373206 0.92030793 3.046578 -0.20226273 0.559312 0.5509244 -4.155307 -0.79388636 2.684038 -1.0741001 -0.8969926 -1.3845758 -0.97274053 -3.9040594 0.40208715 2.5362637 -0.8147258 -0.3752714 1.4420753 -1.3718001 3.437953 2.2427099 -0.8588843 3.2373712 0.39396346 -0.36392102 3.7099087 -0.44422588 -1.7155466 0.75948906 1.2087086 -1.8207293 0.35310054 -2.517425 -4.157692 -0.11210768 -3.7151952 0.06848142 2.5844193 -0.4287704 0.06949571 -2.4703836 1.2306087 4.8762827 0.3178811 -0.8310088 -1.3962371 -0.29942113 -1.5271204 0.1480855 0.69445586 -0.89096814 0.37491423 -2.13038 -2.2210343 0.9051602 0.5339739 -2.7969043 1.9515235 0.7970439 -1.5958645 0.88994986 1.8958973 2.4446194 0.76200306 0.37379658 -2.353492 -0.64116025 1.9402097 -2.5162246 0.9809871 -3.2329204 0.023050502 -2.741158 -2.2733607 1.5262492 -3.8439512 -0.6902819 0.22002949 0.6903849 0.35157534 1.1839579 1.6342641 0.07846883 1.245489 6.126411 4.400368 -1.2695906 1.9773061 2.075844 -0.11095303 -0.39377874 -3.3953047 -2.763329 -1.1352824 2.4958956 2.5589256 -2.7627058 1.8053967 -0.37283343 2.3507562 0.6771383 2.1324944 0.10144414 2.745076 -1.5076354 0.967767 -2.7401414 1.7771341 -0.7620183 2.0721214 2.6068363	2,5-dihydroxybenzoate is a dihydroxybenzoate that is the conjugate base of 2,5-dihydroxybenzoic acid; major species at pH 7.3. It has a role as a human metabolite and a fungal metabolite. It is a conjugate base of a 2,5-dihydroxybenzoic acid.
132282119	1.6278197 2.8633864 1.5047798 -2.9871368 -0.4794643 -6.7512426 -1.0817239 1.9947557 2.1460311 2.9237077 1.2590066 -2.6393247 -3.207486 2.0847118 0.20722058 -1.0548968 2.2860813 -0.8386979 -10.663178 3.5684977 -4.938824 -7.988168 -4.2555194 -5.7546406 -4.27203 3.4647841 0.93864053 6.1204534 -1.0322868 -3.996963 -0.14269677 -3.1007245 0.7322948 4.998479 8.277074 1.8050282 -2.6238425 8.347812 -1.8117435 2.7620516 -5.6597285 -1.536005 1.2963468 0.056331944 -3.6181366 -0.20715627 -0.36523783 1.4365671 -0.30208766 7.5897613 4.7674627 -1.4202245 5.383023 1.3847514 5.900046 -0.755038 -0.0317114 2.088626 -1.1407571 -0.55395365 0.6290694 -4.5553417 0.07383809 6.355149 -0.0043151975 -1.1769464 1.4074882 0.8618902 1.907523 -4.201991 0.48826268 2.2211676 -5.883833 2.9159472 -1.0098583 -2.3948398 -6.0902176 5.338311 0.1242887 2.2016492 -6.3952684 -4.353362 -0.74482423 2.4108047 2.7202713 -2.0116026 2.5766344 1.9159324 5.6337347 -2.8753917 -0.48086184 2.7297163 1.4607024 0.34033293 -1.7400044 -0.9516296 2.7951999 -0.64213854 1.8601722 -0.2708122 4.7714663 0.033881724 -5.0039015 -1.8546495 0.5485094 3.6938972 -1.1369144 -1.7857049 0.765703 5.517017 -4.7428727 2.2922323 -0.9982375 -0.21697189 5.887206 -3.493399 -0.42525434 1.9763501 5.0117593 4.34236 6.574371 1.2524796 -5.987903 -2.1820903 2.5688758 -11.5074215 7.374935 5.020779 -4.222198 4.0032287 3.5401652 -1.8470848 -6.8369136 6.2212114 8.425718 1.7294542 3.7878547 0.39143348 9.067837 4.913533 -4.367253 0.4519623 -0.14327955 3.6312463 9.324132 -6.3482327 -4.36839 9.393223 -6.2880154 1.7839924 3.6753364 2.245688 -5.2871203 0.4385746 -2.3051996 2.883394 8.5488615 6.234601 10.022421 -2.4804392 -10.7317915 1.1160935 -4.6440144 -2.7780545 2.735309 -1.7555586 9.827704 6.397536 -5.9240603 2.3587973 4.2176785 6.172262 1.3782876 -0.2404815 -1.3639003 -0.87901336 8.423503 5.934634 -3.7793741 -4.518198 -0.91695964 0.94749904 -5.595975 1.2792048 2.8269048 -0.052349035 -1.1289146 -1.7979801 1.8699702 3.1434894 4.4240375 7.1545296 0.09549187 0.6862421 -0.99739206 2.8509421 1.2072548 3.0918884 2.4462883 1.2462931 -3.0937274 -0.2025406 3.9096863 6.912406 2.1361268 -2.720243 -0.53444153 0.292732 -0.5348056 3.3082747 -0.3355115 -1.6531593 -2.17511 -4.867952 -0.3476777 2.366261 -2.681754 -1.7717088 2.4839303 -2.0963588 -1.1356925 1.1319047 -2.4518023 4.418569 -7.5037374 -2.7758493 -4.079769 1.2366292 -0.9661211 1.867237 0.5664986 1.0729934 -1.0369196 -1.2443995 -0.5499196 0.81854516 8.217625 -0.26075903 -4.870189 -2.2265623 -0.42587987 -1.2893931 -0.3409941 -0.76560456 4.4600234 0.6524841 1.5489714 -1.0962323 -1.6731745 -0.23276436 4.472095 0.9891845 -2.2886436 2.6393034 2.108903 1.9120212 3.641809 -7.152713 -3.6726217 -0.83914626 -2.1409962 -3.5302954 0.04715912 -1.7034532 2.1184752 -1.1283104 1.8637224 -1.7862042 5.434437 -1.5919906 -2.4094274 -0.071507975 3.118519 0.9702511 5.509551 6.4236393 -0.58982164 -4.3464775 1.6359636 0.10035765 -1.9562074 -2.2461283 0.0038987696 -1.5009493 4.722459 -3.233944 -1.8492863 -2.370135 6.140114 1.9106221 4.253777 -1.5502931 8.363555 -1.05943 1.5612198 -7.9043927 0.8518277 -1.2207923 4.1055574 3.7206044	Oscr#1(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#1.
3031	-1.5777633 2.5812554 -2.61015 -0.83967954 1.6023406 -1.9358197 -6.4629993 -0.81312174 -0.9672051 -1.6472005 2.7073565 -1.8482641 -0.15821229 1.874272 -0.35442165 -0.1014106 2.1551683 0.80421364 -8.152641 2.6933112 -1.0446551 -0.35912442 0.81701255 -2.9537704 -0.029336557 -0.5117068 -1.6329376 2.9976113 0.8925869 -2.567705 -0.7460351 -1.7180568 3.8274274 3.4640467 0.74797434 2.5341523 2.033639 0.7195068 1.6995631 -2.468701 -1.9670649 -1.2937052 0.24964124 -3.6082964 -2.1392741 -2.0910745 3.9375145 -3.7433076 -1.1161991 0.5303283 3.6381123 1.4176824 3.7094736 2.2901518 -1.105102 1.7550395 -2.3005939 -2.277067 -3.589448 -1.2832865 -0.32378954 0.9003742 0.6371134 2.9061959 -0.6909145 2.080102 0.8860551 2.0713995 -2.1397512 3.2538056 0.9544017 4.022265 -0.47220492 -1.1790683 -2.8238726 0.35703045 -0.07382836 1.7615596 5.097495 4.6816096 1.7163985 -1.6791525 -0.7374372 1.5361385 -2.1337562 -1.5609651 0.6649647 -0.17912799 4.4624863 0.76115847 -0.8674214 -4.826964 -0.28225958 1.5811918 0.56418514 1.7915013 -1.3456278 0.9926535 -3.9802582 1.3878074 2.654028 -0.5401213 -3.0430434 -1.2331722 0.6012782 1.4724009 0.98261046 0.25735992 -0.14211732 1.0972737 -0.4686693 -3.251321 -1.3080766 -3.3229592 2.3382394 -1.7454966 1.7146801 2.2951243 -1.0570618 1.8651054 1.429106 -4.665964 -2.006065 -0.62855816 2.5540624 -1.1493298 2.489406 0.79053354 0.51727 0.59705436 1.2768347 -2.0458484 -4.244763 3.10505 3.8471777 1.6765896 -0.7976353 -2.3563664 0.7116021 1.7124777 0.8925929 0.05200462 2.0698845 -0.25839537 3.224992 -4.7264137 -3.2182472 2.760273 -4.7125435 -0.649782 3.342959 -2.49416 -3.1372483 1.1890321 1.2098064 0.14091018 2.2682693 -0.4629261 -3.1167152 -2.0324416 1.1601465 -0.8398478 -2.1013517 -0.19073062 1.4091252 -3.1146224 7.154404 2.5201535 -1.2783334 -2.3382463 -2.8729014 -0.3270992 5.252538 -3.5694053 2.9198284 -3.3323984 2.139033 -4.0296516 -3.762244 -0.4092137 2.7537527 1.0127814 -0.8203926 -2.157453 2.934041 1.097047 -4.4979696 1.5038041 -0.4037571 -0.5479644 5.855005 -0.3412696 -1.8150971 -1.7098305 -2.9976149 -1.9759372 1.1348834 -2.0138078 0.35099614 -1.4630522 3.105792 -4.7063723 2.101864 -0.19068304 0.92772937 -0.0113352835 -1.7484206 -1.0623701 2.9698517 -1.1254246 -3.2019765 5.864647 2.3700411 0.9695225 3.6127315 1.0635066 -1.9401463 1.6150826 -1.1772993 0.28817445 3.6312695 -5.250743 -2.267556 -2.1248648 -1.2854811 1.1893102 2.3640103 -5.6118374 2.1098387 -0.8262978 1.8172654 5.284996 1.1344949 0.79268366 -1.5667639 0.9391793 -0.8018274 0.67331237 -1.3050442 2.041991 0.6257006 -4.9278064 -0.3825251 1.9780068 -1.9186529 -0.8245807 3.6049054 0.052252278 -3.631545 0.9356681 -0.05892118 2.6684597 3.7769082 -1.3778713 -2.7983415 -1.3124291 2.900155 -2.0504384 1.8431019 -3.4056704 -1.2206937 0.24555969 -2.243275 1.1957726 -2.6018283 -2.2148461 -0.117094085 1.571057 1.1778222 1.1801448 2.5640595 -2.5273366 1.2498952 6.506238 6.7552195 -3.5220168 1.5774071 5.5197783 -1.9702042 -0.32213205 -5.703328 -4.8347464 -4.5051937 2.8727999 0.49390262 1.4716871 1.9039823 -1.7864873 1.1002592 -1.3596768 1.6076994 3.4857843 2.2216022 -2.860284 3.2259176 -0.8636022 0.9288809 3.9759486 0.8132741 1.7513847	2,6-dichlorobenzonitrile is a nitrile that is benzonitrile which is substituted by chlorines at positions 2 and 6. A cellulose synthesis inhibitor, it is used as a pre-emergent and early post-emergent herbicide. It has a role as a herbicide, an agrochemical, a cellulose synthesis inhibitor, a xenobiotic and an environmental contaminant. It is a nitrile and a dichlorobenzene. It derives from a benzonitrile.
69019	0.15543076 0.43504268 -0.926263 0.061490238 -1.8396889 -0.16016024 -1.638612 -1.289454 -1.2571507 1.0870461 0.85564977 -1.1657777 1.5109944 0.621677 -0.27694988 -0.852552 -0.16229707 0.072644204 -2.9146 1.0252151 -0.5600426 0.7717124 -1.2910562 -1.1539218 -1.7536787 -0.018075109 -0.8998679 2.7323685 -0.814566 -2.268075 0.11185059 -0.988744 -1.3779196 2.19905 2.9429667 -0.0896766 -0.53019106 0.9171624 -0.025800992 -0.50709033 -0.057343498 -0.91298306 0.29732808 -0.74383646 -1.9015433 -1.2187586 0.9191052 -0.12838417 -0.51222026 0.3340978 2.1221182 -0.08727818 0.552197 0.93792224 -0.4393419 -0.07160316 1.0667217 -0.25431842 -0.06486133 -1.4362878 -1.0528873 -2.1504664 0.42315257 3.745257 0.09289427 0.645629 1.0186791 -0.07007983 0.14353585 -0.5733863 -0.102632836 2.4389107 -1.61678 -0.6857384 -1.14506 0.17627098 -1.2947239 1.4123238 0.2853585 2.28111 0.1714822 1.3999358 -0.29900584 3.6295278 -0.8147168 -1.5594486 1.0377679 -0.6193809 3.080996 -0.8176481 -0.598962 -1.3467038 -0.35079893 -0.2878434 -0.7131767 1.8121864 -0.0048414394 0.17045423 -0.49372095 0.8965751 1.0584116 0.22923088 0.22751778 0.1213408 -1.1228133 0.4205917 -0.1773297 -0.11402189 -1.3860354 1.7335298 -0.42507416 -1.2391505 -1.6183908 -1.3675594 -0.10565685 0.91255915 -0.6834949 1.1073556 0.4487981 1.2023088 0.29131004 -0.20610324 0.26145428 0.93689615 0.22145052 -1.7451289 1.8302193 1.9477012 0.79587775 0.58491445 1.6780746 -1.9300694 -1.1002463 -0.68129516 -0.3209389 -0.6814586 -0.11394273 0.7119287 1.3395116 -0.47803017 -0.57961893 0.9760611 1.1080205 -0.31135595 0.52998674 -1.8618402 -1.7215211 0.97042763 -0.7154705 -0.29750836 -1.1724852 -1.6553028 -0.898051 1.2371613 1.010659 -0.6609103 -1.635556 1.8218467 0.018666312 0.43362954 0.4306822 0.5702419 0.61269194 -0.83341706 -0.909405 -0.25465006 0.7487999 0.94942904 0.19442575 0.17381091 -1.1021132 1.8219321 -0.4443971 -0.29845774 0.047644757 -1.2572628 1.3257531 -0.10682076 -2.057047 -1.9415791 0.11154651 1.008148 0.46602774 0.11145407 0.7089094 1.0629917 -1.4605018 1.0493122 0.41900712 1.78287 1.8773988 1.7783394 -0.6830007 -1.485478 1.0608917 -0.80331033 0.83109367 1.1015159 2.0040188 -0.10217462 0.79072833 0.98819476 0.5756944 0.05695857 0.34511572 -0.2588833 0.05505484 -0.9815619 0.42614985 -0.8407845 -0.065848425 0.15048024 0.092483774 -0.48360556 0.72055787 1.0710886 -0.14531304 1.3759775 1.1680998 1.1628097 0.14845695 -0.58660084 0.20243862 -0.5492112 -2.0895817 0.9698301 -0.9156055 -0.2513284 -1.0447023 1.886051 1.0252542 2.0058424 -0.21261352 -0.623573 1.7782383 0.07159403 0.23800229 0.34481925 -0.87983483 -1.2238417 -0.054270767 0.20180452 1.2716222 -0.07819329 -0.8225943 0.14761133 0.1941306 -0.83298165 -1.3690474 -0.3332251 0.35985723 -0.05701519 1.2826743 0.92584133 0.7948563 -0.24903457 0.5697164 -0.20125422 -0.61629105 0.03698653 0.20135878 0.9422412 -1.1765776 -0.7287793 0.58731484 -0.036918536 1.1230764 -0.36986497 0.89173096 -0.9258075 -0.77713907 -1.3119351 -0.5260087 1.8441434 2.1398947 -0.34939227 0.81827116 2.3151102 0.31321636 -1.4674566 -1.3993677 -0.47748685 -1.692209 1.3007015 1.615364 0.99600196 -1.6390878 -0.2423971 0.5621595 0.9904001 1.5826681 1.7683697 2.165029 -1.899994 0.21261016 -1.7215283 -0.91767335 0.64437264 0.41067576 0.25408852	3-methyl-1-butyne is a terminal acetylenic compound that is but-1-yne substituted by a methyl group at position 3. It has a role as a metabolite. It is a terminal acetylenic compound and an alkyne. It derives from a hydride of a but-1-yne.
10390	-0.94362456 5.179957 -1.557884 -1.3019458 1.1386395 -4.4738092 -8.266833 0.8503779 -5.3805704 2.7342937 2.6816883 -1.166321 2.1083803 3.5066347 2.0280123 -2.9905422 2.6447248 1.9164622 -6.5585 2.8779998 -0.65007323 1.8319094 -0.13008574 -4.244635 0.06947033 -1.3924326 -2.1084256 3.962257 -1.1545299 -5.0654383 -1.9543655 -0.44877744 1.0338149 1.3729522 -0.05101885 2.2238162 3.1788838 1.9307687 0.17810628 -1.5235274 -2.669556 1.6600792 3.4348128 -2.43277 -3.6574008 -2.8906822 5.7173324 -2.7576876 -2.1984284 -0.55126286 6.723228 0.91672754 2.0869842 2.0801718 -4.992652 -1.4830916 -1.6210204 -4.393921 -4.420845 0.0010965765 -0.17112777 0.11315617 -0.46896982 2.7082763 0.047103528 3.1990714 -2.4210482 -1.7023911 -2.1452718 2.868983 -0.53471935 4.3582478 -1.63182 0.9835155 -2.3696973 0.29479432 -1.5913856 3.149322 2.8400085 5.3094864 3.5083332 -1.4620295 1.5452663 2.6698303 -4.761195 -2.1083791 3.1381316 -3.8862846 4.937092 -0.008375652 -0.7482209 -7.642346 -0.7740063 1.0408086 1.329128 1.0710326 -1.1757445 -0.41371903 -6.0874543 0.79435647 -2.3770313 -1.4027328 -1.886565 -1.7983289 1.1028334 2.096249 1.3220237 -3.8022425 1.2320344 0.8078348 -0.39332736 -4.1169057 -3.5116436 -3.715038 4.2781024 -2.4316669 3.2402904 2.161394 -0.24886833 3.514672 0.14919572 -2.302784 -2.3287199 -0.28905627 7.270687 -4.491536 1.7338973 3.1006296 2.2761557 0.028714359 3.5147426 -0.95507884 -4.3588862 -0.14888789 3.4471936 1.9228772 -3.1938932 -5.6573725 -2.3258712 2.5099144 -1.0517521 1.3303149 2.2528002 2.155349 7.384876 -3.7293992 -2.0338738 0.3648643 -4.7363324 1.3628405 7.597324 -6.5621686 -7.5606966 2.520075 -0.2182608 -0.010933276 -0.9884556 -0.6422167 -0.23057044 -5.1894197 0.9373621 -0.9888029 -2.2635398 -0.59202623 3.0305002 -0.84947497 7.1795106 2.5156963 -0.46590877 -3.8994548 -2.0487566 -2.570095 5.345824 -2.2083657 4.4158177 -4.489306 3.571482 -2.6432352 -7.048924 -1.2854812 6.5446725 0.80257404 -2.4827158 -1.0413868 2.7866066 1.9541056 -6.715721 1.7904546 -2.1751099 -0.15037744 6.623154 -3.2646375 -2.1745682 -3.4047003 -4.284269 -2.459067 2.732664 0.70317143 0.8586204 -1.0909103 2.368565 -7.248699 1.2659199 0.5925858 1.4291021 0.15186572 0.6505077 -2.2865462 5.525049 1.497453 -0.4681645 8.02454 1.3897796 1.4145348 5.2822204 1.1813302 -2.700097 3.587069 0.87822086 -2.5886335 2.9502976 -6.801958 -3.5474825 -4.3240633 -4.9568925 2.1708868 5.0599833 -2.0757422 1.0119646 -1.0200129 0.3752047 7.5061755 2.228718 -0.46404058 -2.1240501 -0.4011932 -4.243602 0.30018434 1.2477204 -1.6398534 0.5519429 -4.631071 -1.7740324 -0.14146215 -2.4620721 -2.291845 2.5895948 -1.4766874 -4.5941644 3.586722 0.006396994 4.926787 4.8665476 -1.6902038 -2.6414485 0.26726356 3.4391756 -3.0708408 0.2213301 -5.5358853 -2.632813 -0.6224372 -5.6591043 0.97780573 -4.1112933 -2.7920368 -1.7119926 1.4503217 0.43594584 2.982255 1.9242579 -1.6651232 1.6539865 8.195713 7.918576 -3.6604056 2.5568833 7.0652113 -0.33057666 -1.4215803 -5.7747946 -7.416628 -5.443472 5.0758677 1.4060186 -0.13901955 3.9318252 -1.674817 2.8211412 -0.39321056 1.7775657 3.5502298 5.1868906 -1.125273 2.0440993 -2.875996 0.88267875 1.763818 0.83783376 3.801347	Biphenylacetylene is an arylacetylene that is acetylene in which the hydrogens are replaced by phenyl groups. It has a role as a fluorochrome. It is an alkyne and an arylacetylene.
24900163	-1.8232218 9.101506 -2.9646952 -2.9902637 -7.7704225 -7.5623283 -6.2818794 0.6116798 -1.2721506 2.1311605 7.1893635 -5.916843 2.33224 10.143481 2.6866946 -3.46387 5.4984193 0.42696756 -16.469397 5.5881343 -3.0902574 -7.2439613 -1.9330853 -3.5152688 -5.8645597 -1.107443 -0.13722773 8.837429 -2.6204627 -7.813791 -0.703278 -4.8844132 1.9447033 8.055846 6.5241857 6.001236 0.5132338 3.073701 -1.0366468 0.2057299 -1.3357548 3.0092368 1.804627 -6.90655 -4.617242 -4.213397 3.1097572 -0.45679703 -2.4645882 3.333365 9.617229 -1.6623399 3.5079505 4.679202 -0.3520251 2.1393874 -2.8888679 -2.5315557 -3.3597803 -2.307447 1.9880759 -3.160119 -1.6431211 7.5259757 -3.425848 0.968127 4.150727 4.786564 -0.1240648 -0.32649702 -0.23750596 5.646557 -6.0003643 -0.68039596 -0.3893316 -1.1629492 -6.8867936 8.968618 4.9881434 10.933025 -0.7509437 -4.2560883 3.257233 6.3440866 -0.20235597 -4.949666 2.327992 -3.5027177 10.342557 -3.0886478 -1.6336414 -3.982533 0.8269656 0.95779175 -1.4558272 5.9239316 2.2026293 2.074256 -6.6813 -1.3056656 0.8307742 -6.2826505 -7.604081 -4.0812364 6.3600106 1.5663545 1.3851401 -4.335756 -0.8248683 3.3658266 -2.6469114 -4.567622 -6.6811557 -4.673602 7.0212154 -1.172122 -0.7010499 0.68533516 3.3155873 6.333827 1.5019163 -0.70985043 -6.4942093 -1.0604384 7.926385 -11.400298 9.0506525 5.6500173 -1.4944005 5.0424404 6.338241 -0.8894818 -9.511579 2.8496819 11.497457 0.75708157 0.28559464 -1.8359399 7.1753783 8.012921 -2.0690334 -0.2072466 -1.726953 4.8829064 11.810063 -8.849431 -4.655706 4.603053 -5.133917 -1.1331899 4.26456 -3.1871269 -17.2718 4.3260283 0.2681557 -0.8342357 5.4731693 3.991468 4.23354 -9.291886 -3.6503024 3.2399023 -2.8657136 -3.444539 4.5349793 -2.3346834 14.261721 6.4154897 -6.6302915 -2.8354402 -1.5075136 6.165249 4.493348 -2.2069414 -1.0241708 -3.2337391 8.406912 5.0760446 -3.2496693 -0.9712202 1.6021792 -0.6504648 -10.324183 -1.5148411 3.5966427 -0.68844754 -10.037883 5.8299136 2.2937622 1.2417662 7.5425544 4.3732247 1.07385 -4.7376556 0.18867962 0.53578967 9.287384 -1.6868169 1.1788155 0.3298898 0.21583435 -5.178115 2.2207992 6.5203443 2.5589235 1.2469556 2.9905722 -5.667816 7.260596 2.6699436 3.0653377 6.0614495 2.5497005 -2.2312553 5.5318108 1.3733196 -2.401188 3.845533 2.253905 -0.027016804 3.4840477 -7.8464665 -2.7868068 0.29677692 -10.281615 -1.968068 2.93136 -1.927423 0.8181464 0.16394228 4.158155 8.739431 3.5110288 -3.060072 1.5784669 -3.34277 -0.87398493 -0.54091203 -3.2744417 -5.843137 -1.4281008 -5.016244 -5.188066 -0.7375451 0.0984915 -3.9894738 0.8349906 -0.45932704 -6.3340554 0.45718068 5.4247656 5.738199 1.3977911 2.3937936 -1.317896 1.6100839 4.8762374 -2.7934911 -0.453666 -4.0930157 -1.8049169 -4.2885714 -6.892279 2.0485034 -4.404174 -0.8168264 2.7268307 0.74461466 2.9221015 -0.17243566 3.143384 -3.2749128 -1.5111067 7.941955 8.355332 0.012847752 3.6700017 7.8017154 0.8083595 -2.836779 -10.148751 -3.6598537 -6.095174 9.093642 7.240847 -2.362888 -2.925765 2.8226469 7.8338466 1.814209 3.5073686 0.67882663 11.729632 -5.067268 0.630063 -7.182041 1.7455691 -0.14651172 1.9630888 6.5499353	14-norpseurotin A is an alkaloid that is the 14-nor derivative of pseurotin A. Isolated from Aspergillus sydowii, it exhibits antibacterial, antileishmanial and anticancer activities. It has a role as an antibacterial agent, an antineoplastic agent, an antileishmanial agent and an Aspergillus metabolite. It is an azaspiro compound, a lactam, an oxaspiro compound, a secondary alcohol and an alkaloid. It derives from a pseurotin A.
12803287	1.0833352 8.874238 -1.5802343 0.515432 0.73189676 -10.624058 0.7242992 5.641376 8.207951 1.3735931 3.334056 -7.141119 -2.450567 11.297148 1.1112394 -2.2777665 4.4938483 -1.659401 -16.957588 8.196967 -4.932573 -8.821344 -7.9086604 -3.0020478 -6.0406 0.10115518 -0.31787813 5.5545344 -1.013301 -6.1612744 0.03538731 0.6432171 4.029674 5.4758983 9.479951 2.7872796 1.0922053 5.6773853 -1.0115287 -1.8339503 -3.3269086 3.6367042 -0.5633981 -3.7416077 -5.6569386 1.0320699 2.4235947 1.4835603 0.9732348 4.537941 6.9260325 -2.4863813 3.488878 4.2551827 6.2405367 -3.2061465 -2.1075914 -2.2510388 -4.7773986 -2.1796403 1.0500543 -2.2630913 3.3331947 4.5317707 -4.6476183 1.6066281 0.49951416 4.5519624 1.8251624 -1.7090852 1.6942087 2.8398528 -6.3339953 1.8839432 -0.16809234 -1.3325399 -8.014582 6.801478 2.9254587 3.8901682 -2.455368 -6.2171316 0.872517 2.9128883 -1.7999955 -1.1410346 7.492854 2.6837418 5.2006545 -5.3010774 -2.8318279 -0.3635339 2.0626032 1.1456622 -2.6200762 0.4493516 6.0907636 0.1469864 0.5485731 -0.9893477 1.8536652 0.10250622 -9.944635 -0.7622563 5.086847 -0.8179329 2.9692502 -1.1434492 1.5617913 5.3953457 -5.0421658 -0.63600683 -0.07027796 -1.4267336 7.920299 -3.6014931 0.07910239 -0.30541104 5.835714 5.499847 6.8263874 0.2832532 -12.142216 -2.7398095 4.858611 -9.170276 11.236481 4.6954823 -2.2913554 7.3872647 3.9521914 2.27486 -9.19926 8.255938 15.4541445 1.6064596 7.731073 0.38258508 9.562899 10.770147 0.2192168 -1.9644699 0.849523 4.341192 14.120851 -4.049905 -3.5773585 11.404995 -7.901317 1.0021696 7.67928 1.5018551 -14.15019 -0.028235106 -1.7033378 3.0118353 10.804751 6.2389717 7.9476256 -5.314427 -6.809946 0.27656317 -11.7358675 -1.7554271 3.30828 -6.206651 16.14398 4.468071 -6.2526226 -2.328453 3.8490734 3.693953 7.5981956 -3.9012299 -0.08867036 -1.6934774 8.869472 4.801191 2.9042914 3.9409528 -2.7341373 0.36483416 -3.8228676 -1.0405462 4.5638957 -3.3335164 0.353172 -2.271034 0.38520318 -3.200333 6.2468166 3.234427 1.6191926 -0.5870831 -2.4363747 5.068927 0.94145036 -2.6529393 -3.3606422 0.011026971 -2.0794175 -4.7551355 4.287414 6.1766524 3.8769124 3.1839383 0.74830616 -3.362397 3.4234886 5.858272 3.7418852 1.831893 -2.8563719 2.6464813 -0.4475362 3.5198603 -0.47915888 4.4318905 2.7458582 -3.9753892 -3.515381 -6.531251 -3.256663 2.472304 -4.3527584 -7.0273037 -3.1184173 -2.3708742 1.5435201 -3.564497 0.64534456 4.2413507 0.17904106 2.0870454 -4.473808 -1.5645442 5.871643 0.061050907 -3.0380814 -2.6104364 0.48826274 -5.1727643 -4.683805 -1.0589825 4.5828013 -1.1034703 1.6671848 -2.669652 -1.2883533 -1.0317433 3.7602897 4.091134 -0.037015915 1.7849793 0.60996115 5.172468 -0.14926599 -9.487959 -3.1951826 0.07269642 -2.9962952 -2.5809314 -2.126218 2.196195 -0.983068 -2.1106296 3.500287 -0.26522815 0.7032932 -1.047346 2.2435026 2.0750203 2.3389854 -2.0645306 8.384602 5.534419 1.4174612 -4.8655677 1.3401967 1.1842017 0.33154643 -4.9565744 -3.5870094 0.89930904 4.247248 -7.1055846 -2.1172397 -2.5166554 5.902958 0.541403 0.4196309 -4.356898 10.414296 -3.663689 0.71715105 -6.2563148 -2.9131317 0.12955879 2.2865045 3.9079309	TMP is a pyrimidine ribonucleoside 5'-monophosphate in which the pyrimidine element is 5-methyluracil. Derived from breakdown of an RNA molecule, typically a tRNA modified at position 54 (U to T). It derives from a ribothymidine. It is a conjugate acid of a TMP(2-).
24795562	4.180233 7.091788 0.7485857 -2.8278213 -7.308339 -10.75442 -2.74213 -0.96876633 8.269393 8.266258 8.6027975 -6.0664663 -5.9128695 13.77119 4.3321853 -2.5914066 17.700706 -5.4502473 -21.349016 7.711856 -2.6484227 -18.390612 -10.988878 -0.19690666 -11.51533 0.34168398 0.74781096 14.9877 1.1171684 -8.912904 3.1316333 -0.9254893 -1.8997769 10.120248 19.102926 -0.25637424 -3.131503 9.800002 -2.2996168 -2.1246824 -9.669539 6.1404915 10.601239 -5.3580785 -4.0105486 -1.9538156 -0.98017204 2.8881912 -1.0040791 12.560949 10.168425 -7.6653366 8.892354 2.2182176 8.131998 9.762752 -4.62337 10.013957 -4.224312 -1.1634519 8.941104 -7.7092414 -3.5486462 17.184742 -7.2913413 -3.257269 6.88035 6.0662127 2.2506652 -8.177955 -4.499545 3.293623 -12.469684 1.541129 5.077964 -3.9961922 -10.927471 15.357081 3.896941 7.531259 -7.5647664 -4.158452 -2.4650362 10.660009 3.628634 -5.515808 5.5937877 -4.772719 13.078027 -6.0007744 2.4485009 0.22855318 -3.416619 2.494449 -3.4947004 2.0796208 5.824967 5.352263 -4.0638766 -6.1556253 7.125372 -10.855065 -11.898621 0.015257791 8.544854 8.284586 -4.4767275 -8.849921 -1.9772508 9.755066 -9.98593 6.5883956 3.1316328 -4.3483424 13.0431595 -8.990481 -3.956189 0.36168832 10.603086 11.489856 6.1487193 4.2130675 -6.4973197 -2.895112 10.614953 -21.554037 15.143163 5.128722 -7.8285284 11.367533 0.4931359 1.7823591 -14.67966 10.0876665 20.20039 6.0248976 6.319943 1.9961815 16.265831 15.547745 -7.265025 -2.1984422 0.32131818 4.7501736 12.597114 -10.266756 -11.23881 12.318231 -10.728032 -1.8458517 -0.851883 1.4904288 -13.238942 4.3095274 4.9439373 1.0491706 10.305855 10.150512 16.401289 -8.439447 -13.67017 3.8535306 -6.9437566 -3.324887 -6.040305 0.73156816 23.07662 8.57257 -13.559351 -3.2984967 5.9451737 13.25933 2.6730397 0.21164475 -5.6578975 -2.3028102 5.8108826 11.7764635 -1.6168398 2.233884 -8.514237 3.7087612 -12.457486 0.23790877 3.7375515 -2.606675 -7.533149 -0.87143874 4.1095653 0.591237 9.960597 7.2952337 3.069216 -1.5708925 6.792584 3.6867578 9.679965 -0.7185585 3.1023264 5.7790055 2.2100785 1.805219 5.7663426 14.25489 3.940295 2.2303464 5.5488286 -0.53644025 3.9774647 8.256524 2.052692 -1.3624846 -7.9440174 -10.110166 0.6448175 4.100284 0.77855015 -2.584429 3.4630878 1.2289662 2.501939 -3.4170938 -4.408926 5.8488126 -4.1685658 -9.901317 -6.7605505 3.1439934 4.008062 6.888296 2.1778965 3.0164015 4.6179767 -2.926811 0.21865985 3.1609616 9.126281 -1.8957976 -10.654772 -13.117176 -4.7980075 0.65147305 -5.738364 0.7580982 -1.3747802 -1.6853615 -0.23544355 1.6365114 -6.0203424 -6.0544715 3.5681884 2.8499746 -6.5977144 1.969163 5.0917306 10.261066 4.450746 -9.850574 -1.1442039 1.1316483 -9.83763 -2.3894892 -3.5386562 -1.6378164 -3.8208842 -5.608857 5.918769 2.2739391 9.339319 -3.2556567 1.1634514 -2.6467361 -0.8729662 9.742344 10.955483 5.76608 -1.5075035 1.22582 1.0255786 -2.416361 -11.418922 -4.5035677 -2.2730196 2.6846285 3.571925 -7.9965653 -11.781182 -3.3202538 14.076911 5.9002013 7.713133 -4.603094 21.86642 4.418601 -2.087103 -18.301994 1.5084813 -4.298631 5.0097733 8.548795	Forskoditerpenoside E is a diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy group at position 6, an epoxy group between positions 8 and 13 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has a role as a metabolite and a muscle relaxant. It is a beta-D-glucoside, an acetate ester, a cyclic ether, a cyclic ketone, a diterpene glycoside and a labdane diterpenoid.
71306326	2.3964672 7.784821 -4.2759 -1.2056519 -5.5804715 -7.084416 -5.5978155 1.8087927 2.2665946 7.5074053 3.6032095 -5.149521 -1.2364258 10.368172 1.0637742 -0.76179373 8.130104 -1.3296312 -12.859498 4.7257447 -4.535633 -10.704276 -6.3444138 -0.4546479 -5.4641404 -1.4273051 0.96982586 10.653628 0.08249393 -5.5074244 1.7289071 -4.564703 -2.525487 6.3068438 9.997359 0.6974304 -0.9833556 5.5843024 -3.3365195 -1.1857775 -2.6423948 4.2776146 6.1802645 -4.3801684 -4.149209 -6.6836424 0.9079592 -0.7917545 0.39803213 5.886831 8.122553 -3.2415917 6.210129 1.4484109 2.9656868 2.9315586 -1.6462817 1.1531585 -2.6847808 -0.78313696 5.1028624 -4.198158 -2.4235175 10.736396 -3.7994914 0.10963313 5.846178 6.877088 2.0762448 -2.2349217 -2.0409963 3.149017 -7.300926 0.60301507 2.7389655 -2.436208 -6.067013 8.873018 4.7702694 7.7880483 -5.2622285 -1.4726524 1.9443249 6.776674 1.9956312 -6.2475963 3.4450915 -3.87378 10.248565 -5.283957 -0.24073917 1.3318138 -0.9478192 1.5086101 -4.261019 3.2717102 2.3686934 1.150726 -2.6866138 -4.266094 1.5586708 -6.3656764 -7.9924808 -1.2314273 5.1491604 2.7157962 -2.4421551 -5.581157 -2.8298352 4.212319 -5.256472 -1.5755814 -0.7884348 -0.9904978 5.3464074 -2.5298688 0.043809973 -0.008776724 5.9971385 4.581728 2.2414408 0.41975522 -4.52733 -2.258653 5.3258243 -10.259432 9.842647 3.7386646 -3.4294202 6.0840397 6.141077 0.9779678 -9.682605 3.925624 10.96485 1.3325251 2.824167 3.5268855 6.0146127 8.23314 -1.5272374 -2.9959292 -3.4810786 3.8820188 6.833457 -4.6273446 -4.201522 5.1651673 -6.8812733 -1.2861214 1.0454975 -1.9798933 -12.36894 3.3289118 1.8036909 -2.1256702 6.6066833 5.1887236 4.558625 -5.189354 -6.895035 2.3106835 -4.0322948 -3.9779148 -1.9369776 -1.7590916 11.804327 5.791051 -9.443612 -3.659191 -0.21528034 6.7584496 2.457094 0.7761794 -1.4899118 -2.9492273 3.3460073 6.2013845 -0.9703263 1.666648 0.37115702 2.1248362 -6.5220404 -1.5215305 3.1973212 -2.5189786 -8.16012 2.9161747 4.3529596 2.2387807 5.87094 5.4172463 0.6791768 -1.6232412 0.9062163 0.21640553 6.8589034 1.1487496 2.0369914 5.0356297 -0.12160576 -4.608885 2.346282 8.007942 2.3099813 2.1241646 4.15384 -4.2878423 5.084804 3.9687555 2.8649092 0.6977031 -1.5373842 -5.4452395 -0.19543448 1.5270164 -0.26423633 -1.7612977 1.1250662 -1.9398806 0.51052654 -4.195421 -2.6168272 2.9263504 -6.714526 -3.7597876 -3.071029 0.3734934 -0.44897023 2.351698 4.57116 3.4987535 4.2376814 -3.3584569 1.4325542 1.6054678 5.3252535 -1.3465898 -3.3428464 -7.974262 -3.899679 -2.0325203 -3.7810163 0.18366341 -0.28897834 -3.1667662 -0.17578128 0.17124462 -5.134138 -6.610657 6.045247 3.831024 -3.2493513 2.3373458 2.003236 3.1552677 5.6286526 -4.286283 -0.24346714 0.8905485 -4.269705 -1.7085251 -4.251745 -1.8043404 -5.244516 -1.1398225 2.1888049 -2.1876857 3.032566 0.53811145 0.6358613 -2.5273619 -1.751107 4.1395593 5.696911 -1.7807188 1.8443362 2.3033106 0.475314 -4.0652885 -11.347231 -2.8002763 -2.450487 5.8915877 2.4453812 -4.68151 -7.080431 -1.1875477 5.8882074 2.212597 1.4648429 -2.152386 12.307423 -0.64091575 -2.031335 -11.086461 4.014856 -3.6667435 -1.1160932 7.012439	Neurolenin A is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is a germacranolide, a fatty acid ester, an enone and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.
551387	0.72324854 1.177633 0.31991187 -3.2020056 -5.490931 -3.0858552 -1.1922933 -0.015341692 -1.2148365 1.6932803 4.4646606 -3.3032947 1.3107326 2.893332 -0.23393185 -0.9054357 3.0633218 -1.0763453 -6.9046793 1.3228667 -4.5789895 -2.687603 -0.06557906 -4.2201333 -5.151753 -2.1268306 1.6670882 7.753202 -2.4613223 -2.370529 1.9878967 -1.855026 -1.9959538 5.9430265 4.893734 3.1323411 0.6977087 0.95563066 -1.8713449 2.129329 0.058312714 0.70281947 -1.7538804 -4.8436923 -2.5084562 -2.1629555 2.7189846 0.26334167 0.56247985 5.042328 4.762575 0.7149142 1.618065 1.0343878 2.8723876 2.796001 2.5760484 0.07674838 -0.66615427 -2.556215 0.15363553 -5.6451945 3.19609 7.4645734 -1.2079769 -0.09778908 4.9964542 1.5250822 1.6071577 0.74506223 -2.0315824 4.634071 -5.901658 0.91725564 -0.931966 -0.025600687 -4.9990435 2.7227712 1.8788993 4.2708917 -2.7884922 2.285137 -0.14699854 4.195749 2.0198607 -3.8225167 1.9161794 1.3399183 7.5381937 -1.935161 -2.0209374 -2.2227657 0.33264232 2.0605013 -0.13825667 5.1103735 1.867735 3.9942205 0.410017 1.5862556 1.8129026 -0.6973052 1.0242753 -0.849823 -1.4137129 -1.4721724 -4.1758795 1.0136714 -0.6045133 4.180254 -2.4612856 -5.3539786 -6.09405 -1.8292997 -1.1355196 0.30487788 -0.90140545 2.4433987 1.2074873 2.4215138 0.4077403 1.2415787 -0.28790373 -0.09623708 -0.36266273 -5.115137 5.97632 5.3163996 0.066330455 3.4590828 4.498701 -1.5694287 -4.8401046 1.7757487 1.1709831 -0.23939924 -2.1419523 3.2830968 6.1077895 0.58439183 -5.220707 -1.9927202 -2.0154848 1.995433 5.2898173 -9.584363 -1.8915253 2.5160775 -2.8520362 0.4042762 -1.5510204 -1.9654454 -6.710251 4.5563555 0.9657425 -0.84285593 -0.22825217 3.6979787 4.388941 -2.6744115 -2.2621303 1.6171181 -1.222472 -4.9261127 -1.6741238 0.7843947 5.9028087 4.4910564 -3.2161164 -0.24185944 1.3109599 6.9274044 -0.77682996 1.4244545 -1.5639973 -3.5787196 5.473027 6.5985923 -4.989884 -4.837643 3.0243707 -1.1198915 -2.3254282 2.6182182 1.66609 0.03495461 -1.9358305 3.2997854 1.221326 3.5424995 1.4673915 3.8101647 1.208741 -3.5388641 4.000947 -0.84491074 1.5136182 -0.4131554 0.95612466 1.2474171 -0.83311784 1.0441649 1.6236448 2.9311273 -2.4470725 0.29255182 0.4571664 0.07804237 2.5494435 0.6101718 2.8158212 -1.8599849 -1.0801388 0.57797813 -0.5901369 3.7687535 -1.7965261 1.6841543 3.630217 2.260982 0.5707804 -0.91013235 -1.6023402 0.91841847 -6.979789 -0.31288195 -0.8807145 2.7201986 -1.597408 2.9832296 3.254532 4.645275 -2.022039 -2.709027 3.3863425 -0.26310593 1.76656 -0.36660337 -1.4958106 -2.8898778 -0.62234336 3.8942404 3.386973 -2.0870364 2.1628096 1.1870645 -1.5753546 -0.89685476 -2.9414077 -0.004928313 1.8145319 3.469479 1.4661832 1.1825356 -1.5977191 -0.95190674 -0.023302343 -1.1060688 1.053274 3.157137 0.42684543 1.0396456 -1.9629514 -1.6098523 0.59968686 1.4801761 1.4400417 0.37080404 2.7005782 -1.9023352 1.091188 -3.6064837 -0.9251423 1.220639 5.134464 -0.8044565 -0.810369 0.9570327 0.8282506 -0.6936255 -4.9369884 0.9025984 -4.103795 3.188765 4.953418 0.8597699 -2.2196217 -0.61733764 3.3279667 2.1325474 5.74757 1.2736984 6.8033357 -6.216187 -2.072455 -7.3134127 -2.360013 2.3532631 0.7179043 1.1737859	3-hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate is a carboxylic ester resulting from the formal condensation of the carboxy group of isobutyric acid with the 1-hydroxy group of 2,4,4-trimethylpentane-1,3-diol. It has a role as a human urinary metabolite and a plant metabolite. It is a carboxylic ester, a volatile organic compound and a secondary alcohol. It derives from an isobutyric acid.
129626776	8.74877 14.603733 6.730653 -19.447247 6.8361187 -13.321788 -7.5702295 17.334024 -13.159891 10.482541 17.54669 -19.942017 5.295613 -10.139456 -4.2178497 -13.014063 -2.018549 16.242134 -25.194975 -0.9096694 -15.520061 -10.376234 0.029748965 -34.70839 -8.617036 20.34749 2.12541 23.52149 -17.615892 -16.495687 1.6172856 -13.9930525 -3.906995 16.295694 19.837189 15.590852 -11.947202 38.727253 -5.7365074 19.304338 -8.059119 -22.93027 -2.5757017 -9.289561 -28.166435 -0.01214508 -5.2565293 8.519941 -3.4074614 15.701145 22.11278 9.990097 16.560432 15.168074 14.599793 -20.963846 4.3276334 -4.8101034 -0.55308014 -9.447319 -4.260838 -27.875536 3.7945495 33.03808 15.9489155 2.0273092 0.03380653 -5.212894 12.5519285 -4.862548 -0.6298173 -3.2892268 -14.814348 16.731194 -6.11035 2.0420706 -5.83782 15.799705 4.468224 4.886369 -18.509579 -6.286396 -0.108091824 17.559254 5.496086 -0.40278625 10.116204 10.62209 33.307255 -17.332542 6.6562123 17.966484 16.49201 -2.2692044 -0.44973266 -3.2831004 8.638982 -2.983367 16.600258 19.72226 15.708785 14.211288 -13.624334 -1.6569408 -25.592121 12.451871 5.912675 0.023655325 9.84734 27.603096 -14.135843 13.115338 -23.451735 -3.3057086 4.995338 0.8395196 -6.0859776 9.037444 15.961691 24.325071 32.730465 8.20675 -19.278158 -1.9965779 12.438851 -42.217678 22.36501 30.179182 4.895936 21.403418 31.87832 -18.9517 -11.956947 14.151742 20.67209 -6.5705733 12.797027 8.548981 37.290432 1.6430792 -16.698149 2.1304507 -0.39173493 13.6747 30.716568 -41.913742 -11.716709 32.095905 -23.9443 4.254178 9.867405 1.1295182 -18.597214 6.5768814 -14.68958 10.484948 17.58269 30.42991 41.315186 -4.198831 -29.546831 5.8531117 -18.090952 -20.094206 22.440647 0.44422385 17.083395 25.99102 -17.340105 19.890707 13.183017 24.360796 -3.7308846 2.6263711 -7.254128 -3.6462848 38.58264 14.423783 -31.052658 -34.642796 4.2570586 4.4759116 -12.938517 4.0765395 19.346685 13.131794 -4.889249 2.3255641 13.687195 23.069912 6.2790594 36.707855 -6.5849757 -1.719226 -3.038831 2.7195864 4.9341073 18.471924 11.759082 4.5109262 -21.877556 -4.1403437 10.694226 12.430092 4.960535 -18.919376 2.751105 1.7856067 1.2426989 5.309526 -13.080881 -3.4005744 14.128282 -25.072525 0.30231282 -1.9746616 -18.693705 -4.792133 26.587917 -7.779047 -9.652787 17.57186 -16.353676 13.377967 -48.89472 5.620682 -13.860222 1.4638828 -17.200138 18.091486 1.2586018 7.3174376 -16.326656 -15.550606 3.3637793 2.9898446 33.314724 -0.49014083 -11.88188 2.1002817 -0.35692817 -6.451903 9.672648 -8.795047 9.850675 8.07578 7.4845047 -6.8091846 -9.551579 21.518045 17.441208 -3.0609167 -2.099005 2.7615128 3.477509 -7.1207175 17.162682 -21.834656 -17.812239 -12.551963 6.253108 -16.38423 -1.4959263 -13.055313 18.44656 -1.7690918 1.3362129 -15.64489 21.125563 -10.641622 -14.536256 -8.69608 7.7459893 5.208911 4.850225 31.08562 -11.629795 -15.549893 19.70131 -9.980635 -12.042034 -3.435723 -10.898026 -6.845489 24.458643 11.033972 5.991342 -5.941034 17.132069 13.093291 24.73839 6.62439 16.359932 -1.0262684 12.506876 -19.214191 13.278768 0.5604948 11.429434 15.556258	N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-oleoylphosphatidylethanolamine(1-) in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a margarate and an oleate. It is a conjugate base of a N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine.
68929	3.2205765 4.6486454 -1.3202418 -1.5884755 -1.2027977 -6.535623 -4.601953 0.024180561 1.344948 4.690889 5.224235 -5.215151 -0.9941713 10.303137 3.3921983 2.10077 7.3806086 -1.2154862 -9.504686 5.8825407 -4.931522 -6.7733746 -4.6686954 -3.464569 -4.2440248 2.6370363 0.36131838 10.846368 0.15884365 -2.9715366 1.4058938 0.51816905 1.946273 4.8591905 6.808213 -0.5557761 -0.3223409 3.5915215 -2.4674006 -1.4328718 -6.499881 1.9317192 6.3436265 -1.9565141 0.8162159 -2.8128197 4.394175 -2.2525215 -1.1383444 6.260096 4.070619 -3.4744594 3.9151852 -0.6671817 1.7076429 4.683858 -3.0811152 3.7287557 -2.3136277 0.58996665 1.3653985 -3.0450375 -2.8214998 6.1754894 -1.8894401 -2.7583034 0.7898428 3.4860284 0.19061881 -2.7722142 -1.9766669 3.357715 -2.1851897 0.42694017 2.9418774 -5.246865 -5.4361663 8.645052 5.351143 4.391596 -1.1761963 -3.2587082 -1.129559 3.3880558 1.3214866 -5.2728596 3.489908 -3.8440526 9.936748 -4.038764 2.943717 -4.112775 -3.0577157 1.3220048 -1.2118173 2.2839847 0.08001639 0.91703254 -4.447961 -2.276712 1.5513948 -7.337562 -8.156982 -0.34412843 7.87608 3.3459918 -5.0527115 -5.8401966 -2.654385 4.6891603 -6.054946 -0.09777306 4.70772 -0.98471403 8.376804 -6.799034 0.9930889 0.20260859 4.3976846 6.096975 2.5454159 1.8192601 -4.964965 -3.1102998 7.809794 -9.327108 6.9198036 4.7965093 -4.761256 5.12312 1.545037 2.105682 -9.055422 1.627001 9.054623 4.5253673 3.5435517 0.04933042 5.1974525 7.0537195 -4.9451737 0.6946469 1.1878419 3.4588957 4.407368 -3.4529045 -4.795209 3.74448 -5.673076 2.0900295 2.1812208 -1.3443304 -7.7621584 1.2399504 1.1029204 0.14797199 7.2573576 2.0520658 3.872226 -5.5802355 -6.1621103 0.4960907 -5.216682 -2.4037986 -4.404079 -2.256401 10.077725 3.0640783 -4.107582 -3.6039493 -0.8606844 2.4445357 3.5818343 -0.2135042 -1.0156103 -2.201574 1.0986547 4.962198 -2.9231157 4.1393266 0.083678916 2.5016932 -7.8010545 -0.6827248 4.520268 -1.718072 -1.6213841 -1.8873662 -0.09935509 1.7778566 6.2519107 2.6466718 2.8179162 -2.7983122 -1.0857538 1.9620937 4.6033435 -0.58004296 0.8563234 2.0828228 5.114972 -2.5078833 4.486646 4.229851 4.0890403 2.862234 0.6344558 -0.6486142 2.1066234 4.730023 0.3922916 1.8101026 -3.3720376 -3.1121788 2.2070239 3.3885157 0.04678726 -1.3842698 -1.1409528 -1.749065 4.012983 -7.721293 -4.016735 0.2312746 -1.1320453 -5.4508147 -0.79477906 -0.8488585 0.78424656 0.30934104 2.0424402 2.1918137 4.264435 0.42860782 -1.5994723 2.3017395 1.7399337 1.7591494 -1.3456893 -4.98855 -4.0772347 -4.0840864 -4.3735647 2.391869 -1.93122 -1.4677287 1.0726388 2.5647552 -1.7412076 -3.0801811 1.8173394 3.918297 -1.1105233 2.9703853 -0.24097879 4.467141 4.055206 -5.7293596 -0.39719242 -0.16674848 -5.1446414 -0.3018974 -3.8970728 1.0702024 -7.081677 -3.7903833 0.70229226 -1.415709 3.7460394 1.8120825 -0.05386612 -1.5073042 -2.5584521 6.792746 8.974098 -1.4796736 0.86509675 -0.047730334 -1.1456454 -3.2360866 -6.879035 -6.9804792 -1.0335069 2.829667 1.9539986 -7.604272 -5.3776803 -2.4734955 8.060876 3.0575807 -0.47521782 -2.434468 10.618687 0.13694414 -1.0025488 -8.349207 2.2851784 -3.770997 2.379292 4.4578953	16beta-hydroxyestradiol is a 3-hydroxy steroid that is 17beta-estradiol substituted by a beta-hydroxy group at position 16. It has a role as a human xenobiotic metabolite and an anti-inflammatory drug. It is a 16beta-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a member of phenols. It derives from a 17beta-estradiol. It derives from a hydride of an estrane.
11969465	5.945518 7.1901813 -0.72581214 -3.4844415 -4.468157 -6.3658433 -7.5480704 -0.2217176 2.0111084 9.585207 9.072073 -6.4424644 -3.2386014 11.125142 3.9739654 0.80557275 13.201871 -1.8741721 -13.024191 5.795527 -5.500872 -12.496657 -9.59612 0.3771372 -8.359432 2.5922399 0.1487829 15.8435955 -0.6793089 -8.131559 1.8693937 1.4581907 -0.88534594 6.098468 11.298314 -0.3367383 -0.60140014 6.650726 -6.5962176 -0.63150215 -7.2418637 4.60739 13.989931 -3.2431254 0.1297371 -3.7088122 3.806847 -2.9616532 -4.0059967 5.2389927 7.5328693 -5.0684195 6.567844 -1.4394002 1.6458669 9.034323 -3.1571 6.307058 -3.021776 -0.4493191 8.479588 -7.5698123 -4.319042 13.172334 -3.8396802 -4.0483456 3.5959036 4.5901265 3.0972228 -3.1127067 -6.7278905 0.76764894 -5.680846 0.9361828 5.358755 -4.6686234 -2.3532593 12.539549 5.23114 5.216393 -2.5086427 -3.408278 0.9371585 6.8718185 1.5570859 -7.1370997 5.3377705 -5.063967 12.979566 -4.854455 5.082203 -3.948469 -4.6581426 1.887944 -2.7070763 6.1655445 -0.50195783 2.2496989 -5.306217 -3.7905917 0.039985746 -11.260614 -9.742573 0.123332396 10.966814 5.8783402 -6.608446 -9.162785 -3.969764 7.141058 -9.363109 3.2649398 5.960082 -1.0585568 12.274996 -6.918312 -0.77593815 -2.5965533 5.334519 8.976307 3.1354463 3.071421 -6.3052416 -2.2995462 10.645002 -12.910049 9.151597 5.3048596 -4.9901357 9.001967 1.3596057 3.9579148 -11.387551 4.776105 12.115206 3.4679503 5.704916 0.70507866 7.4057994 9.260834 -5.1287847 -1.1904919 0.75930357 5.4229145 3.675375 -5.916823 -6.335783 6.21397 -7.069161 -1.0735041 -0.7403025 -1.0445291 -9.211753 2.777324 4.296708 -1.6407654 7.417382 4.3489614 5.704447 -6.406128 -5.399745 0.7335324 -7.359657 -4.572731 -9.504623 -1.6837265 13.771634 3.3916342 -8.294409 -5.696652 -0.29101792 3.5109258 3.1454482 -1.2190301 -3.2497516 -3.0518262 1.6769323 8.168305 -2.090352 4.871371 -4.423531 3.7766948 -11.230392 -0.19252226 5.406169 1.3734502 -3.6802192 1.071564 2.3217385 0.7386941 7.7694016 3.6779125 4.754982 -5.309264 2.674623 1.3608701 10.441551 -0.8582215 1.3539749 4.007866 3.3927927 -0.59434414 4.5487065 10.015221 6.485542 5.2874174 4.5305743 -1.832 3.6264505 7.2601614 1.402181 -0.5201754 -6.6485167 -8.109995 3.6379442 2.5161808 1.5012704 -1.6731851 -1.8039739 1.1488552 5.691843 -10.248207 -4.888246 -1.2757758 -0.4305005 -8.569158 -0.83163273 0.55909413 1.7591511 5.1492124 0.105184436 1.2501578 6.888269 -0.006498687 -1.0217322 2.2975383 1.0232861 2.672896 -2.2505453 -11.486952 -4.2281866 -3.0864797 -8.821213 3.0016952 -4.7961507 -3.1378932 -0.9218399 5.601961 -4.3040223 -5.634008 3.9220042 2.4434223 -2.0106306 3.1847088 -1.0269628 8.663675 4.63029 -4.5619416 0.714536 -0.1480754 -7.7923307 0.9507103 -3.5569284 3.1052759 -6.4117393 -6.262355 -0.51232964 -2.9100318 4.041955 0.5296808 0.51215315 -2.1515186 -5.451897 8.444646 12.308385 -1.0713124 -1.7235136 1.2530285 -3.1469116 -4.524268 -12.187388 -5.894853 -1.1051219 5.168385 0.86384994 -9.979581 -12.340245 -1.2868925 13.0972 5.1072288 2.4762177 -3.6725864 16.99107 1.9442145 -4.081588 -13.378322 2.5196965 -4.076563 2.8198664 7.8254704	Marinobufagenin is a cardiotonic steroid secreted by the toad Bufo rubescens and other related species such as Bufo marinus. An endogenous Na/K-ATPase inhibitor, it is a vasoconstrictor with effects similar to digitalis. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor and an epitope. It is a steroid hormone and an epoxy steroid. It derives from a (5beta)-bufadienolide.
11701090	-0.3950046 0.8929597 -1.1441764 -1.5624024 3.213227 -3.9437578 -1.2109683 0.7782647 -2.357258 1.7613292 2.435038 -4.8506746 -0.38676518 2.2043827 -0.0015144572 -2.0440605 -1.7573792 -1.5414962 -7.6234093 1.4839021 -1.5401214 -4.497861 -0.5081116 -1.5021862 -2.141025 2.3355303 0.036575317 4.2204413 -0.9613938 -4.72376 -0.026567612 -2.9139745 -1.5779314 1.9715192 2.0562332 2.811696 -2.338007 5.285724 1.0019727 3.4048433 -2.3895926 -0.29120335 -2.4047906 -0.2262035 -5.489069 0.7961675 1.1788632 -0.16026038 0.6122867 1.4757506 1.7924715 -0.101635784 2.9020803 -1.0687971 2.7936318 -1.3883668 1.9872452 0.53517294 -1.0280808 -3.3358555 1.221832 -3.520738 3.4334912 2.0146635 -1.3978117 1.700041 2.029424 0.5256314 -0.10587355 -1.5412698 0.25236028 2.1978018 -3.4852424 1.5092671 0.23239195 1.1829755 -3.2376184 0.57234126 1.2810651 4.6845007 -1.7905622 -0.23367631 -1.8419166 3.0385275 1.7705208 -1.9139274 2.1988096 1.3123966 3.239831 0.95746565 -3.0469453 0.6129142 1.0922668 -0.0039241537 -1.3722911 2.1012242 0.98322856 0.5508597 -0.23963532 1.0526893 1.598945 -0.17355424 -0.49590114 -0.9566096 -2.7773566 -0.4770636 -1.2505215 -1.4230301 1.4966311 3.5605836 -3.4133687 -1.1870539 -4.661373 -0.53626287 3.0911045 3.0421479 1.2547405 2.8799822 0.669267 1.7405858 2.84693 -0.63433313 -1.9475405 0.63185936 -0.36268622 -7.052 4.9645195 6.0920753 -0.97442293 2.3201132 3.8317187 -1.7305977 -2.4932148 1.450269 1.350963 0.3933143 -0.2257591 0.40732744 6.2982435 0.46678746 -2.8555472 -0.08469218 0.18054697 1.5091678 5.4266834 -3.9064033 0.49858525 3.0081682 -3.419329 0.0038013011 1.5287883 -0.5120572 -6.471151 1.1511301 -1.2670013 1.9186397 1.5111431 3.194335 5.488091 -1.1704948 -2.4012527 3.1482775 -0.97804403 -3.729917 2.8030143 -1.9516709 2.3769946 3.928547 -0.054102466 2.0690827 1.4660294 5.1863003 1.804931 2.6379771 0.7584832 0.27494037 7.0998707 2.5125973 -3.5135808 -4.969406 1.6291873 0.24656986 -3.1093936 -4.143566 3.1839035 0.8611155 -5.4253917 1.8256449 1.2910893 2.8137813 6.2702236 5.4571986 -0.022181623 -1.9427903 -0.39855272 0.4401929 0.8212962 2.9823103 1.5910945 0.37307778 -1.6437181 -1.3309801 0.11786425 -0.57197434 1.949445 -0.15327397 1.0495012 -0.32860914 2.6992195 1.6387606 0.14332137 0.77564114 -0.31705225 -0.7120129 -0.8012836 1.541223 -1.2723966 1.2881435 2.770906 -1.2685783 0.15934086 2.4206095 -1.196677 0.45611742 -4.78748 -1.2219666 -2.4937506 0.11132513 -0.8388947 1.8378867 3.2103133 2.2809145 -2.2146747 -2.899065 3.1116936 1.3764334 3.543298 -0.8658624 -2.3123002 -1.2949827 -0.45909092 1.9675629 1.2646676 -0.7915883 1.6980948 -0.5593312 -1.1551493 1.1516081 -0.54531586 0.7097801 1.4766176 3.423764 -0.6785915 1.94099 -0.471366 0.99094784 2.673082 -0.7323593 -0.6297047 -1.9853476 2.2229724 -3.3173547 -0.23890348 -2.116168 3.708108 1.9332713 1.7584363 -1.1967006 3.260743 -0.552886 -2.377055 0.21234784 1.7079793 2.5839791 2.5928442 1.018893 -0.44648337 -0.7161549 0.20740905 -3.4510837 -1.4535232 -0.8403697 -0.25725138 0.7753224 1.8872313 0.1315592 2.3224788 0.123278014 0.5592025 -2.0175655 4.260693 1.2190192 2.2485983 -2.6345205 0.80457664 -5.6016774 -1.3706428 3.837037 2.0080159 3.0390725	(R)-carnitinamide is a carnitinamide and an amino acid amide. It derives from a (R)-carnitine. It is an enantiomer of a (S)-carnitinamide.
53262759	-3.5190938 2.3897445 -1.850685 -3.2138646 1.4823931 -9.114107 -6.301452 2.910747 -1.1943548 1.2262436 9.001684 -9.874441 0.7932167 14.548076 9.653651 -0.27472547 6.7915554 0.6142335 -13.627937 6.161866 -4.3655796 -6.4799457 1.6759977 -7.021224 3.0040941 -0.7003742 -1.4133424 9.588541 -3.5575984 -2.1617932 -0.6739292 -1.2234634 5.5433054 4.3094015 0.42964002 4.6462984 0.50217634 2.2239933 1.792477 -2.7635374 -1.2161877 1.9793394 -0.8719992 -8.594187 3.9270074 -3.0835803 10.512068 -5.2666454 3.4450374 9.2210655 6.453519 -0.7652322 3.6302106 5.059789 -2.7496905 2.9104824 -8.815987 -5.235863 -4.26997 -1.9844908 -4.2770557 -3.0296063 -2.6857607 1.8269811 -0.34884173 -2.0823731 0.76781625 1.994912 -2.0024521 6.22952 4.437743 -1.8726764 -0.1266328 1.420174 -3.3467567 -5.491508 -8.2224045 13.294421 10.067479 9.193287 1.7937596 -5.266023 -0.05804661 -0.86817425 0.8355489 -0.9728528 -1.1474124 -3.970499 12.189139 -3.9524314 -1.6478802 -8.764009 -0.7417931 -0.4570065 3.6858683 1.7605484 1.5343528 0.72278804 -6.1633215 0.6797147 -0.5058321 -9.152565 -8.6859 -2.627523 6.4712973 2.5498319 -0.6979481 -5.8234777 3.6868567 -2.3636224 -6.0431237 -2.1125522 -3.6116042 -0.2661143 9.775454 -5.747992 1.7602719 -2.61288 2.9602911 8.752735 5.3420606 0.823867 -6.6504803 -2.4757826 10.335984 -7.7571626 5.0849295 6.7775974 -6.2538495 1.9687791 2.9946556 1.9632363 -9.679527 0.055212498 11.916269 7.1736264 -3.8826838 -5.866101 3.8808975 8.849595 -4.7072 -2.6614382 -2.4590864 6.3304524 12.272009 -8.070587 -1.4025056 -0.022939697 -7.9383388 1.0445675 10.896095 -4.1919866 -16.94169 4.204598 -5.0142374 3.7481654 6.932033 1.675626 -0.83690935 -9.941575 -2.8517292 0.40344554 -1.4798566 -4.66577 11.554131 -3.5001907 12.815065 5.719795 -2.7662525 -5.5112305 0.14329113 2.8681347 7.511657 -2.8089645 2.704611 -1.7200032 4.836367 0.44005775 -5.00826 3.8306816 6.4794106 -2.8308651 -10.33811 -4.3876786 4.5917883 -2.6620343 -7.852334 4.2451596 -0.84740454 2.469983 6.3522162 -2.2634482 0.44818074 0.3805875 -9.016871 -1.5541546 4.653829 -3.34619 -2.5903502 -2.9318871 3.0555325 -10.161955 2.86288 2.8998075 -1.451172 -0.82416916 -1.9926481 -2.3389523 6.5355134 2.2193108 -3.3987699 8.109475 -0.107030265 -0.61591715 4.808609 1.424061 -1.4630816 6.139286 -1.533085 -4.9030075 2.7982686 -10.428139 -6.205543 -3.324785 -7.6923604 -1.6930496 9.616876 -3.3507965 2.7158003 -6.4269576 5.5692825 11.319794 3.41787 -2.7283099 -5.066132 -0.52389544 -2.947285 1.6850727 -0.21563584 -3.527438 1.2990859 -7.1609054 -5.963217 -0.273632 2.719084 -2.3874552 4.1040134 -0.97069 -3.2681947 2.4966214 0.71043044 7.215632 5.2243633 0.39898473 -4.321319 -1.5659046 2.7235014 -7.0171647 1.688855 -8.404176 -0.098839164 -5.964078 -6.9134307 6.1778893 -9.206587 -0.23204306 -1.6399088 0.8464477 1.1459131 6.801292 5.0462065 -3.9190392 -0.6812076 13.374356 11.971574 -2.9760716 6.0798907 6.8420544 3.326718 -1.168767 -10.768478 -8.792301 -6.60874 8.535466 6.797354 -6.5791807 4.648795 -0.004792303 8.836587 1.9583143 0.68397605 1.3500168 8.326025 -2.702049 2.483271 -4.6242237 2.7969162 -2.747845 3.0085487 4.6439257	3''-deoxy-6'-O-desmethylcandidusin B is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a 4-hydroxyphenyl group at position 3, hydroxy groups at positions 1, 7 and 8 and a methoxy group at position 4. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is a member of dibenzofurans, a polyphenol and an aromatic ether.
10967	0.7511471 1.8530669 -0.19590698 -0.8330457 0.8393947 0.043411788 -2.3337045 -0.6177094 -1.2885317 -0.049589343 2.4997926 -0.28675616 -0.50133955 -0.42873114 -0.54852283 0.4440585 0.17465194 0.3791274 -2.8384304 1.3420994 -1.2533057 -1.2635064 -0.9838092 -0.91088885 -1.163362 0.80538535 -1.127506 2.3342972 0.55749714 -0.8550191 -0.9226574 -1.198306 0.702233 1.8900856 0.8022483 1.0595149 0.02211107 1.9902074 0.15621981 -0.40667757 -1.5701511 -1.5677686 0.43844306 -1.3185765 -0.49488947 -0.43298537 0.3775829 -1.7240002 -0.9302122 0.4210388 0.8917566 -0.13402131 1.5969989 0.40342855 1.3739178 1.4206488 -1.0917468 -0.16220482 -1.5913373 -0.33246976 -0.28685197 -0.39243722 1.170307 2.604583 0.53299344 0.7469072 0.7913841 -0.3011873 0.7527411 0.5564206 0.0037177578 1.9491953 -0.055786 0.1456008 -0.5344179 0.36839008 0.8506632 1.4745777 1.4151601 1.1142254 -0.20096956 -0.16649586 0.37336951 -0.1290345 -0.12546584 -1.452467 0.9807099 1.7540045 3.5602818 0.29735798 0.5704085 0.27557904 0.34256524 0.29641277 -1.7434603 1.2141505 -0.70457226 0.36316434 0.3803177 0.8503357 1.971089 0.33586133 -1.6861539 -1.5182335 -0.7334489 0.7316903 0.24216884 -0.58324146 -0.3685016 2.665474 -0.8878961 -1.8089452 -0.8147556 -0.15249155 0.06802471 0.24827588 -0.44823 0.7709561 -0.86432076 0.32269925 1.0286899 -1.4779193 -1.9297388 -0.38439816 0.36175904 -2.4917104 1.7105621 0.90209055 0.7556803 1.3341261 1.914851 -1.971726 -1.6929992 3.5304394 1.4566034 1.3801625 1.3221405 0.4746163 1.8939137 -0.35615206 0.24380235 0.6551119 -0.035369314 -0.6727639 0.5338489 -3.3569088 -0.76184756 2.4084504 -1.2645432 -0.21375503 -0.2678499 0.7109541 0.4717617 -0.6465224 0.46432117 0.7822147 2.044415 0.5545393 0.018989444 0.11067945 -1.0243853 -0.120594576 -1.9053535 -1.4181452 -0.04824944 -0.9034664 2.892345 1.1360898 -2.1011806 0.9541532 0.2239291 0.3925994 0.74277794 -0.9219332 0.3568027 -1.8392718 1.8898504 -0.89817315 -1.6702607 -1.0352738 0.5009986 1.4005997 -1.217526 -0.4453122 0.996897 1.3895936 -1.0803635 1.3388741 -0.041138016 0.46935225 1.3509761 1.7114756 -0.0836153 -0.2058179 -0.6652567 -0.3586927 1.2967519 -0.3824618 -0.4239781 -0.024409711 -0.83189124 -1.1402277 0.72919285 0.9782581 1.1949108 -0.5118753 -0.35773763 0.9131775 -0.37703645 0.6903578 -2.1834033 0.763796 1.5698118 -1.977947 1.2825824 -0.81385934 -1.589911 -0.88686156 0.07634646 1.1813105 0.8854174 -0.5180806 -0.9172143 0.57179606 -1.1681582 -0.40209955 0.28002214 -1.9893347 0.67478514 -0.32819754 1.3229595 0.37961847 0.43712914 -0.27093428 0.58582455 1.3522191 1.8688118 0.20064646 -1.5866021 1.2853689 0.1665673 0.46985883 0.08895496 1.2811794 -0.9393748 -1.3749646 1.309939 0.73902047 -1.3614116 -0.0834485 0.34512585 -0.04002695 0.48341432 -0.9870531 -0.7063756 -1.2521368 0.72467244 -0.019760542 0.17353263 -0.3478834 0.93387556 0.57315946 0.8381885 0.017233681 1.2362187 -1.206329 -0.34890044 -0.9339846 0.5366871 -0.5301368 -0.5683996 -0.8106699 1.0421458 0.06824187 3.0576437 -0.33351937 -0.6541462 -0.4167531 -0.7047116 0.0057515763 -1.2971196 -1.7287889 -1.0908273 0.16349405 0.77071184 1.1624144 0.6455589 -1.0085484 -0.12783137 -0.017475532 0.6042075 1.7538079 0.68625003 -1.4164083 2.3542514 0.30205005 1.0250902 2.0585284 0.30839622 0.67414606	Bis(chloromethyl) ether is an ether that is dimethyl ether in which one of the hydrogens attached to each of the methyl group has replaced by a chlorine. It has a role as a carcinogenic agent and an alkylating agent. It is an ether and an organochlorine compound.
91845176	-6.023002 10.593968 5.761332 -1.519831 0.70991814 -32.296192 4.268233 -1.3495276 19.391184 7.722054 -0.45083866 -7.761381 -15.839308 9.944038 8.486577 -4.1052127 9.211826 -15.28701 -38.717327 18.233955 -9.812961 -25.98907 -18.499483 -7.9148917 -13.959144 3.464879 4.6438212 10.359728 2.784159 -10.609236 4.5106354 -3.5580344 4.668049 14.641847 27.474257 0.6210009 -8.822553 16.850424 4.043107 0.5686816 -17.361916 7.3507886 -3.122904 1.3963242 -5.1695013 -0.6942174 -1.6982008 11.812428 -1.6035966 34.8846 12.061221 -5.320306 17.183975 2.7381687 25.88372 0.31036472 -6.5973506 17.081663 -6.150709 -3.6550348 7.859721 -11.682399 2.5574358 8.901075 -11.001545 0.7100204 8.2593565 6.963351 -1.0275342 -12.233236 1.2967675 7.407766 -19.11802 6.777601 -0.5488591 -11.420343 -29.151918 17.688822 -0.37246913 4.3349805 -17.382576 -11.817865 -9.5167465 5.496343 9.866926 -4.727586 14.431238 3.7806087 13.587189 -5.168071 -2.8918417 0.31351608 -0.6920364 7.0831623 -3.8764687 -7.25093 14.301369 4.771395 0.6449735 -6.4721575 16.530708 -2.1351933 -22.674871 -1.0194778 15.194634 6.4576225 -3.4010901 1.6523902 2.3628333 9.212846 -13.154896 10.126768 5.4753323 -2.9412577 23.746162 -16.20767 -6.19084 9.698855 16.575417 13.414989 14.672499 5.7968335 -17.650763 -6.281816 11.796977 -31.868553 27.937141 13.440579 -20.718346 13.76219 0.17487991 7.8510723 -22.193205 28.638472 34.424896 6.9042935 7.5515475 -6.101658 27.13674 23.06012 -13.254956 -0.9252702 5.473455 7.7167344 35.67393 -13.1537285 -12.598874 27.088581 -21.328108 2.9373689 13.391785 6.9797173 -16.26818 7.5437927 0.5788336 7.859789 30.469383 16.186325 32.939537 -7.8268547 -30.956005 1.754811 -14.948555 -1.0499338 9.60804 -4.4512706 45.13879 13.646885 -19.521645 -0.24942017 13.483193 19.235586 13.407089 -2.566129 -5.6080823 0.08465053 22.01798 22.176477 -5.6586466 -4.1554537 -17.491995 3.5079541 -16.28207 0.8006656 1.2989043 -6.2243524 3.6225834 -12.482875 6.164196 -1.0851754 11.301321 8.761429 4.7674513 10.804946 1.9006374 11.216528 3.399545 1.757771 3.9631364 4.0622363 1.0560038 -2.8879354 8.957477 22.705235 8.028285 -1.3431855 -2.97518 1.4154242 -0.52305174 12.652037 3.2732751 -4.583171 -11.855867 -6.3160033 -8.355996 14.197684 -3.607943 0.23081097 7.550379 -9.155766 -3.3671901 -0.33550903 -1.9335121 15.859144 -7.1954064 -15.313684 -15.742585 5.99313 6.716464 8.836467 -0.407938 4.1652765 3.5904877 2.0400972 -3.8655028 2.590157 16.549139 -1.7678772 -23.17057 -10.47519 -4.8766336 -1.1255145 -1.0090845 -4.799631 13.512464 3.9473724 3.349215 -11.414945 -4.7799954 -4.1171713 6.31933 5.6504436 -10.533482 10.143949 9.918209 13.342955 0.73518395 -23.521837 -9.837337 6.6646733 -11.553836 -10.444504 3.3868756 -2.6359634 3.107813 -5.990409 11.247252 9.9935665 17.64545 -3.9779024 1.9338732 -0.1240393 2.6685045 2.238505 24.508005 21.990664 -3.4373498 -10.812767 12.180886 11.264117 -0.9074504 -3.955637 4.839242 1.494228 16.045052 -14.909543 -9.598495 -6.167084 20.263893 5.6457467 9.326724 -10.812874 28.55366 -3.5055785 6.4646883 -25.811062 -4.521362 -6.136249 13.748043 6.3688135	Alpha-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-alpha-D-GlcpNAc is an aminotetrasaccharide that is 2-acetamido-alpha-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyranosyl and 2-acetamido-4-O-alpha-D-mannopyranosyl-beta-D-glucopyranosyl groups, respectively. It is an amino sugar, an amino tetrasaccharide and a member of acetamides.
118796914	2.638998 14.24227 2.2206726 -8.895861 7.78204 -21.101429 -8.420926 14.180403 1.33602 8.328206 9.863383 -19.250462 -1.3313705 8.830631 4.614352 -5.8839273 2.1358004 4.732789 -27.640755 6.526753 -13.585909 -10.43149 -11.2725935 -18.51793 -8.294188 8.431096 -2.3636203 15.793561 -6.3736777 -11.624603 2.5041988 -2.372955 3.9931216 8.802984 15.55293 5.797415 -3.3953896 20.37126 1.3353118 2.6058567 -9.975163 -5.3080244 -1.5737851 -5.583924 -16.167189 -2.3800056 2.885361 3.15282 -0.533753 13.097673 15.838449 1.3368183 10.288278 10.314703 10.315778 -9.519315 -2.2490108 -5.8766627 -5.183785 -6.9941006 -2.9307966 -13.532659 3.1578305 14.1520605 0.92432344 0.65752465 -1.1907086 0.6955644 3.578676 1.1135721 0.23709428 -0.08590299 -11.3939085 9.374195 -3.296598 -0.21513638 -10.836469 14.705654 5.347913 7.05835 -7.262646 -7.8326454 1.6948786 9.10861 0.6962068 0.30011454 11.887382 4.230293 17.925468 -13.122062 0.21852687 0.64058053 7.7767315 -2.2340171 -1.6508429 -3.2036374 7.200001 -1.5706279 1.8525152 5.662202 7.1335516 4.2919397 -14.894399 -1.2227455 -2.1496043 4.769964 6.5521817 -1.3857424 7.2822623 15.807601 -10.955148 4.993046 -10.366577 -4.690985 14.187177 -5.594041 1.6955061 3.7851422 15.305761 16.253016 19.326775 2.1407847 -23.732567 -1.6579106 13.612545 -24.292257 22.126543 17.087757 -0.6567057 13.107682 14.43157 -3.6165397 -13.764756 12.885736 24.333918 1.3729022 7.9240746 -0.41229963 22.98797 10.058455 -6.268531 -0.74309874 4.1477103 11.801531 26.272894 -21.372252 -8.981692 23.000118 -22.149914 3.8760877 17.33163 -2.0621815 -22.89977 2.7054062 -10.016479 7.7370915 18.059814 17.96596 23.011698 -8.17359 -13.635779 0.8210203 -17.402029 -11.234429 11.9387865 -6.583141 27.846413 14.586468 -7.9341316 3.1697648 6.754403 7.1695647 10.03546 -4.7866273 1.1011254 -4.0454197 19.344076 3.2643392 -10.78577 -8.435868 2.4999971 0.06542136 -8.058892 -4.321961 16.334408 2.2988622 -4.530528 -2.1861737 3.525116 4.479053 16.194082 11.154029 -3.1276917 -2.0857065 -7.061873 3.5725782 -0.8034223 2.4791205 3.2621346 -0.75385994 -6.9191046 -9.612039 9.398609 11.629882 5.2651587 -5.714777 1.9262794 -5.0450587 8.471178 8.419858 -2.1445253 5.020545 5.119243 -2.094964 0.45068195 6.840962 -6.5971684 5.168565 10.747623 -8.332652 -3.3502192 -11.489797 -11.800287 5.3751316 -24.34383 -4.212644 -3.8000698 -4.3424463 -2.6440082 1.5119572 -0.1292616 10.653624 -5.2622194 -5.064869 -3.183954 2.7955756 17.377596 0.33025873 -4.685519 -1.438775 0.011652723 -10.3856 -2.3133943 -2.9827647 7.8210564 1.2128097 4.6451225 -7.324421 -5.7602863 4.7521157 10.151477 5.6325755 2.118646 1.5208592 0.41052246 4.7460537 4.5561266 -21.394257 -10.753544 -8.857238 -3.7526257 -9.814395 -2.1564505 0.6155034 3.0277958 -3.9893098 1.1023749 -3.8094227 7.0377846 -0.1847129 -4.186639 0.6969132 6.298199 3.5066326 16.286293 11.132573 -0.65378845 -8.036445 6.1686444 -1.1179191 -4.389447 -10.281027 -6.22768 -0.92382646 12.0658655 -5.7597218 3.1224816 -6.3143454 10.790906 0.94459325 11.688444 0.9706691 14.035859 -3.2414145 5.5524583 -13.589811 5.3030634 -0.28248286 4.871152 8.634967	19-(4-hydroxyphenyl)nonadecanoyl-AMP is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxy group of 19-(4-hydroxyphenyl)nonadecanoic acid. It is an acyclic mixed acid anhydride, an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate and a 19-(4-hydroxyphenyl)nonadecanoic acid. It is a conjugate acid of a 19-(4-hydroxyphenyl)nonadecanoyl-AMP(1-).
56927773	6.2597413 12.372709 0.11210945 -0.44156265 1.3587406 -14.948264 0.0782615 8.59369 11.050855 4.097884 6.864233 -6.6315126 -4.9242754 13.733639 2.6428585 -2.7018335 5.6468964 -1.0162352 -21.823591 11.404896 -10.4156885 -13.73417 -12.1205015 -3.9586537 -10.067859 1.7647089 -0.8216013 10.562015 -1.9840581 -8.746596 0.23208225 -1.0109993 2.5176878 8.961419 16.345127 1.7798314 1.1883936 9.088016 -4.087907 -3.4858575 -7.8529015 3.8863182 1.0887965 -5.256828 -6.0361156 1.2570628 4.3877616 0.7381766 0.92729414 6.1175327 12.713861 -7.0965815 8.749918 3.7930398 11.164482 -4.6259017 -3.9926994 -1.5167558 -9.782912 -2.090579 3.5800052 -2.9899461 2.365175 8.747233 -4.6599565 0.019536577 2.3017392 5.1115623 4.689099 -4.8309484 1.1137468 4.416133 -11.552765 3.2209496 0.01629226 -2.7662804 -15.107506 9.317269 4.8517027 5.6342087 -6.9523354 -8.4094515 1.5056167 3.6077702 -1.6325773 -3.5419042 11.858226 3.0390403 9.269844 -6.47387 -2.1644697 2.0346758 1.3388442 0.9790367 -8.183074 1.6737087 8.521693 -0.59034395 3.8697004 -3.315738 5.1818447 -0.24973276 -12.657676 -1.3482116 7.6671677 0.16363856 1.2379242 -6.0774713 1.0739032 9.917236 -9.807143 -1.4578038 0.773197 0.09480667 15.07729 -4.0817237 -0.68247676 -1.4894195 11.233779 5.4615655 11.580454 0.68059677 -17.627308 -2.770226 8.746458 -18.09636 17.964542 7.587611 -3.8224435 10.599943 5.1847544 2.9980717 -15.547104 13.158986 20.075947 2.9399648 12.840781 0.6062112 12.245138 15.253269 -0.0023344383 -3.5919 -0.58689904 6.3435555 18.717937 -4.810438 -2.6422968 19.143219 -12.386351 1.0909537 9.601846 5.3884954 -18.590124 -2.9709058 -1.1921948 3.3529985 15.42962 10.980367 10.648689 -6.301228 -11.249267 1.0952332 -17.149673 -1.8378289 3.7931194 -8.896575 20.724123 7.897479 -13.741487 -2.3229861 7.0414133 8.269785 7.7827272 -5.0569344 -1.8375447 -3.7227356 13.2952585 8.958542 6.491999 3.5229094 -5.1588974 3.4874084 -5.8233566 -1.2783992 3.3890598 -5.448172 0.2118334 -3.593988 2.0793965 -2.3739004 6.9481635 8.0692625 1.245481 0.7224921 -5.1554728 5.2170696 0.9959321 -4.120459 -3.8214934 3.2099195 -3.7784348 -5.972362 6.412887 11.513075 7.46717 4.8535748 0.11134745 -3.4366453 4.496711 9.639582 3.9097624 -0.58579767 -5.8370523 2.5038245 -4.430915 4.9595685 1.7976518 3.4549577 3.522038 -4.7098374 -4.014621 -7.990387 -3.374607 3.5612605 -6.335294 -11.22335 -6.4648213 -3.9478211 1.8491184 -2.2211542 0.34599465 5.557762 2.472126 1.8024547 -2.8511963 -1.2351962 10.615357 -1.3842933 -4.809983 -4.3748984 1.6645803 -6.107009 -4.9555316 -3.2515354 7.1650047 -1.4512023 2.3000307 -1.9518284 -1.9326897 -2.8425114 5.2876487 4.8773847 1.0908307 2.7473202 2.7561178 8.503289 0.30288363 -15.215358 -3.2383542 1.0136429 -3.5967767 -1.1972055 -2.3699079 -1.0160844 0.55014694 -4.1427784 2.2638514 0.24436395 4.7308464 -0.14227515 1.8311622 2.6411889 4.2689557 -5.1218266 13.723807 5.5046015 2.9077466 -9.634558 1.229103 3.2558107 2.4583416 -8.372003 -5.272947 2.03847 6.5150533 -11.672455 -4.740296 -5.706982 7.8661966 0.49350578 0.83006275 -5.586178 15.308141 -6.199995 1.3907351 -11.328126 -5.526387 -0.040678322 2.187831 6.038203	DTDP-3-azaniumyl-3,4,6-trideoxy-alpha-D-glucose(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group.
76962958	-0.8113433 5.9389434 -3.3049738 -4.1999154 -3.0595207 -3.726988 -6.174886 3.14893 -0.50603265 1.8130553 5.294275 -6.8708453 1.6222163 8.411013 2.3972323 -3.9359598 1.8778441 1.130123 -9.764977 2.761059 -5.1125965 -4.823739 -0.50527585 -3.9656403 -3.376661 -1.6611294 -1.8911613 5.8819795 -2.6263392 -7.480914 -0.50336474 -3.0323458 0.88232005 6.608523 3.619116 5.4123735 1.4957095 1.3517429 -1.6388379 1.5631151 -1.6876488 2.481881 1.695256 -6.2530756 -3.7686195 -1.7664773 7.0495663 -0.9124185 -1.8757403 2.0811992 8.906885 -1.3977348 3.5603936 5.2792244 -1.708493 -0.13515915 0.02197165 -4.266925 -4.45297 0.4655017 0.8588166 -2.8837934 -1.4037726 3.8058453 -4.8027463 -0.095125616 2.3248212 5.545321 -2.2330635 1.905735 -2.1862967 2.883982 -6.2127423 -4.076301 -2.8592343 -0.22344898 -3.9958777 5.689114 6.2974954 10.075415 2.9373715 -2.7097259 1.7498852 3.8237445 -2.3575675 -0.6153387 1.5461024 -0.5428171 6.4885683 -2.4331832 -4.589774 -5.090033 -2.0960913 0.7265798 -0.11897384 5.8756204 1.885682 2.2894206 -6.4669433 0.2436046 -3.6747532 -7.333334 -4.561166 -1.772316 3.6258805 -1.2439457 1.1724765 -5.08697 -1.9494404 3.325229 -2.3156164 -4.4642196 -5.771479 -3.0496747 7.2714047 -1.2520576 3.9487567 -0.716722 2.7679563 7.04813 4.0515075 -3.4362953 -7.6023946 -1.6109209 8.223152 -6.318808 9.388414 4.6209655 2.5389535 1.9628701 6.511371 -0.6755771 -9.110539 0.65684646 8.424515 3.6023812 -0.49627724 -2.6775122 4.961858 7.899888 -3.1659892 -2.0374777 -5.16929 3.3946033 6.699911 -5.4559712 -3.6893818 2.1825125 -4.9434357 -0.08471326 4.4405336 -2.407598 -15.631969 1.8846751 0.964794 -4.2086926 4.8746176 0.98766357 0.68074965 -8.700946 0.82482946 -0.35664386 -5.9654484 -1.721689 2.2196102 -5.4007416 9.208749 3.4550285 -3.7174335 -3.6669364 -0.8336559 -0.9462096 5.1492586 -0.57562625 1.873452 -5.339283 2.608026 3.1444788 -1.8323476 0.37475035 5.6901774 -1.4627361 -3.2197113 -1.2572267 4.2662725 -2.316871 -8.419723 8.7803 -0.6465019 1.4836866 10.20285 1.9498514 -2.3158007 -4.653215 -3.420937 -3.9685392 3.7813816 -1.2940749 -0.94143206 -1.2398612 0.5854765 -6.3613424 1.8275282 7.038423 -2.7251086 3.6262004 4.61443 -3.6609933 8.236453 4.3187876 0.3037219 6.8123946 2.2134778 4.1678085 7.043388 2.106339 -2.2486157 4.579237 -1.1053092 -0.25876635 3.7440097 -12.860593 -7.2600913 -3.5457158 -9.6279335 -1.5093802 6.619461 -3.5225022 1.7655252 -3.3335412 1.0951059 9.794931 0.828597 -4.629887 1.3389847 -0.03852261 1.6241598 0.19540066 5.028793 -2.0445902 0.74823797 -3.853805 -4.4831004 0.9206963 -0.513494 -3.9245386 4.5426164 3.977168 -4.0870337 -0.37557042 5.078549 3.6151805 3.04214 -1.8284945 -4.858403 2.3348455 3.4225338 -3.107123 3.2870705 -6.013971 -1.2381821 -1.9667253 -7.816008 5.169347 -5.666879 0.12410593 -1.5914588 1.4219277 2.3020134 3.19531 4.434435 -1.5501462 1.722198 10.857225 9.939909 -5.2041235 7.14856 5.2642074 -1.815345 -4.0338483 -5.4987507 -5.963656 -3.2019076 6.9658012 5.0259852 -2.3841944 -0.2217811 -0.18878445 3.8803349 -2.0910275 5.002318 1.8850749 7.7101016 -4.1568 -1.1151152 -6.738941 0.38623264 0.9580305 0.3801237 4.1495605	(S)-imazaquin-ammonium is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazaquin with 1 mol eq. of ammonia. It contains a (S)-imazaquin(1-). It is an enantiomer of a (R)-imazaquin-ammonium.
439654	-0.06405039 5.447042 -2.3113427 -1.6837738 -1.7250563 -7.142169 -8.3279705 -1.1129947 -0.90899396 1.9439334 8.718477 -8.106943 0.20783779 15.299956 6.138532 2.4828217 7.588972 2.0341988 -9.345688 7.8644333 -3.4022653 -1.0375389 -1.160221 -6.829002 -0.34001034 0.17878973 -1.7168653 13.399766 -2.2907155 0.09473151 3.0148056 -1.8214619 4.70514 5.6954303 1.6490908 1.8466488 1.129588 2.2332659 -0.69482106 -3.6992998 -2.1599429 2.3930545 1.0543201 -5.991911 4.21768 -6.8326035 7.2389812 -7.108197 2.6765695 4.1748595 4.6651616 -3.5060143 3.0093915 2.348236 -2.1407218 3.2512126 -5.2887964 -2.0283768 -4.265242 -2.3026845 -3.4601796 -1.9218519 -5.4150653 5.141825 1.0112579 -4.588894 -0.15527675 1.7983491 -0.9423217 3.6930692 1.5140978 0.91007715 0.97896636 -0.25659603 0.45525128 -4.212838 -7.3869324 11.711955 9.98701 7.613297 -0.34621626 -5.0455685 -1.70612 2.571986 2.320587 -4.718025 -1.8875864 -6.2276783 13.724523 -5.731849 -1.0018207 -5.658912 -1.5756407 -0.50331074 0.7717186 4.854594 -1.2208382 0.81240034 -3.7680383 -0.691409 0.55328125 -10.284034 -8.466928 -2.5938993 5.3946457 3.2798157 -1.8285038 -7.396053 0.5693966 2.3343112 -3.6789262 -2.6081357 -1.3830233 -0.93334144 10.609929 -5.307632 0.6816486 0.33955133 3.7962658 5.272248 3.557755 1.1092204 -3.8015451 0.46966943 9.7471075 -9.316101 7.6567407 5.86922 -4.722722 4.449087 2.5739436 1.3067243 -10.686809 1.3477147 10.564818 5.674546 0.75688416 -0.23009753 2.9773207 7.4907517 -4.866824 -1.6619111 -0.5869626 4.0849724 5.927183 -5.1659546 -3.7912571 1.5170369 -4.9807043 3.9256318 5.370224 -3.0480192 -12.469098 2.0364652 -3.0717168 3.0593665 5.982194 0.23238446 1.303084 -6.637231 -6.2475677 -0.018049205 -4.6046815 -3.2967787 4.0864363 -5.610036 9.583213 5.6086063 -2.4796154 -4.3789835 -1.7579273 1.051215 5.220667 -2.3352885 1.7741342 -0.704924 0.49422887 4.8631196 -5.232073 3.6858625 4.923331 -0.3356002 -6.952899 -3.191587 5.618257 -4.471329 -4.200159 2.4952743 -0.79890126 4.444306 3.8582497 -1.6329137 3.0158288 -1.2491269 -6.5737376 1.2158183 3.3602984 -4.302518 0.48951846 0.36240706 7.626229 -5.6745734 4.5482564 2.1921194 3.2648222 1.9246153 -1.0287722 -1.3611448 3.2764504 4.099921 -1.4985183 4.3584394 0.11951809 -1.0114949 4.606731 1.3298675 1.0836823 2.058544 -2.1807115 -1.7595739 7.385189 -8.94491 -4.138029 -2.128519 -5.3779244 -4.146825 5.316384 -3.4190366 -0.25013906 -3.785686 4.4236226 6.494084 2.3374968 -1.8791325 -1.0018756 2.6175597 -2.81787 2.027972 -0.7803147 -2.5483825 -0.6890625 -8.09352 -5.0279083 -0.18259485 -1.3368282 -1.4959623 3.3759358 1.0984545 -1.5039613 0.6078501 1.0924278 6.829181 6.6580276 0.5201122 -3.648752 -0.8151544 2.8432522 -6.9017253 0.98345697 -4.474261 -3.243652 -4.169586 -5.24353 3.3637073 -9.601398 -1.7798944 -2.5287552 1.0914699 1.4057807 5.2733774 2.2568185 -4.007997 -0.3821802 10.907048 9.517174 -5.792559 3.6986942 3.7488844 -1.2648249 -3.5928054 -12.702752 -6.0718994 -8.933007 5.4671965 5.7716036 -6.8975663 2.8402536 -0.5809854 6.408205 0.08225542 0.07448668 0.6342089 9.731674 -3.0371008 1.9360901 -5.4740214 1.051553 -4.127515 2.4786835 6.037162	(S)-scoulerine is a berberine alkaloid isolated from Corydalis saxicola. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an organic heterotetracyclic compound and a berberine alkaloid.
71296149	2.1945808 6.294019 3.085732 -6.890919 -0.80678004 -5.7434483 -4.8144283 2.9707656 -6.346527 4.7987 8.373483 -6.386152 1.585175 0.16171777 0.15955707 -2.4279702 0.38535768 4.984338 -10.668257 0.9804234 -4.447613 -3.2056007 -1.0449243 -9.718522 -3.5395598 6.1620755 1.852137 8.925918 -4.112526 -5.0327797 1.7882247 -5.671638 -2.5873995 4.758627 10.060632 5.7485557 -2.7153182 8.928175 -2.0723445 4.1086164 -0.28344184 -9.337959 -1.4880445 -1.7415792 -7.401708 2.315061 -1.0056235 3.278664 -2.0601747 6.063936 6.8583994 3.5308294 6.2811813 3.839916 2.5566156 -5.9186077 0.86970633 0.98067695 0.0392574 -4.4853764 -0.6551993 -8.949206 1.1643615 10.788896 3.6362054 0.56310743 1.3727931 -1.3316145 3.0394495 -4.8670664 1.3672893 -0.1771945 -3.9230452 2.7115395 -2.2872229 2.4854827 -2.7984269 6.5135202 2.2677457 2.273976 -5.517665 0.15766165 2.0830016 7.64903 1.544153 -1.5982507 2.614619 1.5180299 10.51597 -4.7309065 2.556162 2.6690946 5.361246 -2.6718786 -0.6670618 0.7312793 -0.58364666 1.7290232 2.2824004 4.179104 4.852031 2.9918883 -4.985074 -1.9225116 -4.966542 3.64686 -0.36009774 3.074189 3.5855362 5.555618 -4.862336 1.1716373 -8.32278 -2.944193 1.5358111 -0.5578281 -5.603431 4.9152 6.4430223 8.4311 11.138145 3.022335 -2.4802282 1.0380819 5.0890865 -14.328402 6.9891114 11.394039 -2.7793937 5.716274 9.049061 -4.794883 -3.712821 2.3515966 6.803826 -3.7553415 2.7821796 0.63580126 11.766076 0.9915453 -4.901374 0.9938383 3.0550127 5.395948 9.012137 -13.346821 -3.1754832 8.744443 -7.6954975 0.14300513 0.46220002 -0.41547957 -8.991835 2.8597548 -2.0532234 2.143801 2.9628098 8.723372 12.191317 -1.6382011 -8.466841 4.121587 -2.5141037 -6.238587 7.0600758 0.9312651 4.430645 6.635868 -3.6632802 6.722665 1.8114438 8.912305 -0.9782359 -0.15492618 -2.5956109 0.7896806 12.091365 4.461787 -8.282125 -9.757669 -0.18673973 2.08655 -5.2072363 0.85283923 6.1848187 3.063023 -1.7920189 -0.9862672 5.3035593 7.040724 2.0321953 11.89643 -1.8292212 -1.9173607 0.9040785 3.8480213 2.729565 4.1546946 5.1748023 2.0378766 -1.6038675 1.35566 2.9372811 1.190109 3.5226195 -4.859931 -0.3939944 -2.56397 2.0041707 -0.6929587 -2.4036198 0.65146923 3.992426 -7.491173 0.10648998 -1.3873129 -2.3815782 -2.5233426 7.142362 -4.309839 -2.6966631 6.582432 -2.6776304 4.495293 -14.375041 2.4232688 -6.5265565 -0.30907795 -4.852222 7.188714 1.46238 2.028743 -1.8916558 -3.1775582 3.1557345 -2.450898 8.131205 -1.1458712 -5.9370985 -2.809625 -1.9837666 -2.5025616 2.815217 -3.2523031 3.5623994 4.507178 -2.3445773 -1.4565696 -4.8764954 9.396596 6.2093315 0.483742 -0.03822142 3.6912348 3.47812 -4.808829 6.73606 -5.6710796 -5.6575093 -2.3596485 2.5273833 -4.206344 -1.6317992 -3.4878259 4.353421 1.7277312 4.956777 -3.5076149 8.100927 -2.806007 -3.487232 -3.068621 -2.014008 0.8894119 2.1195822 11.2607355 -1.3350552 -1.0410897 6.047576 -3.8794951 -4.627552 2.791692 -3.1812 0.43993148 9.03054 4.482389 -1.0046238 -1.5310044 7.189273 6.8313437 5.530762 2.178333 5.472581 -3.1806648 2.6054425 -4.679242 2.114155 0.73604995 2.5554929 2.4455872	Sphinga-4E,8E-dienine(1+) is a cationic sphingoid obtained by protonation of the amino group of sphinga-4E,8E-dienine. It is a conjugate acid of a sphinga-4E,8E-dienine.
53262293	-1.2484338 19.304558 5.390957 -6.1293983 -10.041919 -32.925865 1.8138773 -1.2632625 16.766472 7.0615315 2.885658 -7.190846 -13.261836 6.5301228 3.5377724 2.020326 13.520611 -8.378884 -38.308796 21.992859 -9.820291 -32.24687 -21.30219 -10.269713 -11.680471 6.9760227 9.273995 15.075928 1.9467931 -12.342064 6.876169 -11.609093 1.2899889 17.589733 25.74664 3.8785174 -7.5955462 19.501759 -1.1042216 1.0627027 -20.578264 13.640945 7.703493 -2.4801395 -8.167944 -1.5620425 -2.8071866 12.376295 -11.662673 28.999054 15.988424 -4.230348 13.723434 5.969037 16.523739 7.2610116 -2.789303 23.776018 -3.72543 -4.3863683 13.88053 -15.125422 4.336563 22.63258 -12.739443 -4.5156126 14.618687 5.5432644 2.5618756 -10.910535 0.7451584 7.2280064 -20.707352 3.0803916 2.0880177 -6.152115 -21.246523 19.884632 2.9902096 9.887519 -17.825964 -15.715216 -6.1267185 7.285759 11.498761 -11.050817 12.810774 6.2335677 17.856136 -2.3291378 0.7640977 -2.9085317 -2.1929832 8.384699 -3.0761518 5.56931 14.661114 0.3162688 -7.137261 -8.249013 18.109928 -5.0572667 -23.13297 -5.999453 12.367957 5.0971637 -7.787678 3.9237278 0.60157174 12.386742 -12.109219 5.250774 4.1112037 -1.8568506 27.643297 -14.846448 -9.404634 10.485455 18.144796 12.07789 8.704992 6.557008 -22.587729 -8.152973 14.455259 -27.120028 21.534882 21.806643 -19.399792 13.927809 -0.7470031 12.231782 -30.116407 23.628738 39.03181 1.2828188 4.977021 -2.651619 36.074802 20.884315 -9.818059 -2.1375265 4.6416025 10.91456 32.811813 -23.60537 -13.525342 26.530014 -14.642881 1.8861344 5.0716143 11.7609825 -20.962297 6.0364847 7.531994 11.769422 33.64334 20.727371 28.768715 -9.316839 -28.242197 -3.928252 -15.711184 -2.185108 2.546253 -6.934379 45.153713 8.631632 -20.733353 1.0606725 11.561754 15.104582 17.316343 -6.9829984 -7.182332 4.842112 32.95232 27.03913 -8.513268 -1.7272165 -14.542375 -3.5110588 -21.139679 7.6129827 6.481396 1.4912086 1.5471666 -7.1372066 11.002373 1.4338703 17.60633 12.897963 7.7612615 5.1484046 3.494164 13.371645 14.191024 4.595835 7.9579854 0.4021959 -2.3086863 4.2029023 10.861142 20.949848 10.357091 -2.5209532 4.8562865 -5.306714 3.475323 12.685162 10.609551 -1.6602464 -12.669607 -4.232671 -0.43032518 10.266193 -6.805494 -3.264868 13.744858 -4.143504 0.8888196 2.559373 -6.756893 22.076519 -17.561876 -14.112211 -14.432877 13.602381 0.5504819 11.830532 4.007099 7.15762 2.486043 -1.1373351 2.0865602 -2.1432867 15.264502 3.8793766 -25.648542 -19.357702 -0.98578614 -1.4980173 -5.731175 -1.2900116 15.620895 -3.3187983 -1.8200195 -7.592143 -8.264706 -2.6450503 12.78749 6.965143 -9.613517 11.384301 9.118724 11.767051 4.9185114 -22.181347 -6.7833796 5.847798 -13.28038 -11.384192 5.4850335 0.39345887 4.0742 -7.219982 13.578544 4.9500203 16.99641 -9.38729 2.597114 6.105272 -4.0604796 4.5158777 25.79418 24.59907 -4.379586 -9.528836 6.341701 8.46697 -2.4696598 -0.20649213 4.133124 2.0463653 15.136406 -13.739651 -13.741784 -3.155676 18.707617 2.3574162 14.407836 -20.255972 36.685184 -6.1302476 0.36295402 -32.260326 -4.712104 -10.978581 18.063446 13.016145	Alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-D-GlcNAc is a tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated glucosamine residue. It is a partial structure of chlamydial lipopolysaccharide (LPS). It is an amino tetrasaccharide and a glucosamine oligosaccharide.
10187357	-3.378204 9.003948 5.365927 -0.33170965 1.1108854 -25.426239 2.8154418 -0.8481963 15.45432 5.366734 -0.9987724 -6.7696905 -11.6274 8.014475 6.046392 -2.9716833 6.519952 -10.879988 -29.993946 13.9002495 -6.893421 -19.416313 -13.971499 -6.664462 -11.474095 3.1879423 3.4263465 7.227292 2.1638865 -7.9391375 2.6807625 -2.0154104 4.4088764 11.198294 21.130716 0.6502672 -6.1973653 12.446878 3.5395896 0.4179418 -14.198508 5.0080023 -2.0797164 1.827261 -4.177797 0.48275697 -0.7798535 8.5398855 -1.5238715 26.271612 9.003042 -3.5822322 12.423176 1.5314547 19.237255 0.38725954 -4.7269244 12.0574875 -4.1310983 -2.7228746 5.840466 -9.368538 1.5947087 6.7084217 -7.7930436 -0.015222013 5.4379506 5.234607 -1.6461513 -9.944103 1.6426109 6.0703273 -12.345162 5.5136175 0.579743 -7.847579 -20.646643 14.047772 -1.6183972 2.6088707 -11.281609 -9.70909 -6.7601185 3.4897346 6.4829226 -2.6379185 11.8643055 3.390593 9.778667 -4.439964 -1.5154768 -0.741631 -0.14332536 4.555501 -1.8274854 -5.762697 11.516109 3.9037216 -0.24630652 -4.5976844 11.66354 -0.68028134 -17.413654 -0.76945746 11.6845875 4.9742713 -1.1210831 2.6074612 2.6469789 5.8511863 -9.244237 7.4226685 5.1094303 -2.9750216 18.194342 -12.13079 -5.4046936 6.521183 13.0302925 9.94379 11.788288 3.6337833 -14.743358 -4.945794 7.650072 -24.009033 19.745205 10.325375 -15.596883 10.63418 -0.13913924 6.0221257 -15.0780115 19.75004 26.946945 5.446705 6.905393 -4.0075974 19.731468 16.955719 -9.737084 0.2515691 4.987086 5.374306 27.888092 -9.403196 -10.181241 20.068682 -15.832391 2.7659142 11.69046 4.785335 -12.474124 5.085589 -0.02938126 7.5545487 22.83828 12.224641 24.607897 -5.840625 -22.872034 1.5011561 -10.823299 -1.3619895 7.462715 -3.439642 35.13739 9.552128 -13.006109 0.07958082 10.114422 13.960609 10.62742 -3.137255 -3.6944222 1.3371643 16.745968 15.767878 -3.860646 -1.672817 -13.267673 2.6065028 -12.812602 0.25469363 1.8054115 -4.5890107 4.263226 -10.624173 3.6955714 -1.6607087 9.065587 6.681091 3.1857839 8.018619 1.1015054 9.811495 2.2003355 1.8127186 2.684463 2.523518 0.6437386 -2.0770752 6.7381644 16.179682 6.3759327 -1.4854945 -2.8390384 0.45269805 -0.3849706 9.937105 3.132254 -2.8122108 -9.588507 -4.571886 -6.5741625 10.725505 -3.2950537 0.4638806 6.6835494 -8.169264 -2.6617258 -1.2771399 -1.245734 12.158389 -4.942345 -12.155212 -12.187092 3.4411743 5.717198 5.412005 0.48984545 2.8246908 3.2684896 2.4516623 -3.3768036 1.5500903 13.874313 -0.72995734 -16.94214 -7.776946 -4.6019373 -2.4676206 -1.4848166 -2.5791008 10.932325 3.0399103 1.7972952 -9.004242 -3.2135122 -2.4950337 4.314994 4.5241446 -7.9857345 7.3830314 8.565902 11.090893 0.09942217 -18.462204 -8.657502 4.5258374 -9.023317 -7.8240213 3.213167 -1.0046694 2.3559647 -5.143489 9.414594 6.3586454 11.924395 -2.280637 0.96544415 1.3836347 1.566148 1.1663306 18.879856 18.494146 -1.6546212 -8.551451 9.30306 8.265414 0.8641905 -3.8250422 2.731569 -0.18639524 12.355229 -11.248759 -7.202732 -5.3270535 15.0412035 4.737292 6.119921 -7.7113976 22.250078 -1.7690585 5.572569 -18.601822 -2.865808 -4.610438 10.4208355 5.3474236	Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-D-Manp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from an alpha-D-Manp-(1->6)-D-Manp.
11250133	-2.944107 6.907534 -3.3083096 -5.073999 1.6187077 -18.025827 -6.1769695 2.5235686 0.43297213 3.6448293 11.387347 -13.219103 0.8805567 20.305756 14.613572 4.4392424 12.126566 -0.5748001 -23.492485 10.234973 -6.5678163 -14.621626 0.19950643 -11.156817 1.8835553 2.1302438 2.1336727 17.028193 -2.0785553 -1.2356393 1.8548069 -4.130817 9.375476 10.047174 4.665706 2.795999 2.3007371 4.310763 -0.54198897 -7.1316547 -7.7459073 3.0392995 0.5007216 -11.378867 4.840859 -6.5838327 13.968654 -6.953751 4.429002 18.788671 10.993272 -1.338125 7.962405 4.6888022 0.027887657 7.1170425 -16.291338 -2.6466575 -4.8051853 -3.030745 -4.5040245 -6.27541 -4.107849 5.558735 -0.63930815 -7.1108317 4.3856754 6.0037427 -3.7169797 5.553288 6.9380293 -0.76025474 -0.9353501 2.3021383 -1.4961216 -11.320676 -15.100989 21.157589 15.900604 9.83631 3.2496727 -8.335742 -1.1911224 -1.871365 3.0319111 -5.2599726 -0.12291005 -7.2186046 19.6121 -7.323391 0.19995332 -12.028275 -2.1659665 0.54739517 2.1664345 3.998966 4.166027 3.4857402 -9.662129 -2.1683145 5.366483 -16.076155 -17.612764 -2.511025 14.673277 4.2431736 -4.0682735 -5.5657864 5.037687 -5.328814 -9.660786 -2.182638 -0.9997249 -1.0483998 17.716768 -11.892523 1.1854035 -4.259811 6.280292 13.3956375 8.884893 1.5648376 -11.937762 -5.734562 15.996893 -16.164974 10.341151 10.832624 -12.234875 6.4635134 1.7878788 3.3482583 -16.978683 -0.9742262 23.353706 12.865556 -1.9777615 -6.801614 9.29844 15.328798 -7.21523 -3.242524 -0.7951183 8.824529 20.192694 -13.201395 -3.912991 3.0696187 -15.515147 3.6156237 15.801729 -4.271992 -27.896082 6.555605 -6.6571956 5.953823 16.74712 2.64793 -1.3791308 -15.700206 -9.158029 1.255815 -1.3586844 -6.660033 12.301609 -4.5687547 25.855099 9.045924 -6.295846 -12.389458 -2.7376819 5.9665713 14.264932 -4.538187 2.4873273 -1.6485593 6.4363213 4.459764 -6.588257 10.869627 4.558153 -3.916693 -20.937649 -7.5010796 7.1586523 -6.0284023 -6.38727 0.12081934 -0.15792912 4.556788 7.302217 0.3433307 2.4794471 3.0071082 -14.371099 2.008267 9.531444 -5.8103337 -2.4731457 -1.6496834 7.190142 -16.052408 6.8848453 8.487084 0.14380367 -3.54235 -3.8254573 -4.726526 8.996354 5.719411 -1.0313616 10.081949 -2.26351 -6.170458 4.1400847 3.6309302 -0.8362298 6.181994 -0.2867803 -9.25155 6.356669 -16.385805 -8.242333 0.5331251 -11.081234 -8.113364 6.813205 -4.1488094 2.2336752 -7.8084188 12.363645 13.731438 7.1104827 -0.64791346 -8.399873 -0.41537157 -4.1674733 3.273277 -2.1498735 -9.670469 -0.22128828 -12.126108 -10.89149 0.9787444 6.3649964 -2.2388685 1.2654763 -2.1360898 -2.2623808 1.4169924 4.128962 16.01909 1.5078948 6.91738 -3.9053519 1.1399375 4.624157 -16.032368 -1.363232 -5.5421476 -3.231855 -9.793802 -7.7078824 4.605525 -15.600138 0.06768121 1.8817346 2.4067657 3.5389361 10.126569 6.090315 -5.933441 -1.3179282 18.205637 16.1439 -2.1673763 8.437957 9.008317 5.662844 0.5742709 -18.389318 -11.239159 -8.264497 10.533564 13.178174 -14.045707 1.6879641 -2.8239865 16.385426 4.4219146 -0.837114 -1.4114043 16.227518 -1.2536445 3.1396716 -13.051323 8.478308 -10.428876 6.585532 7.3174753	Procyanidin B1 is a proanthocyanidin consisting of (-)-epicatechin and (+)-catechin units joined by a bond between positions 4 and 8' respectively in a beta-configuration.. Procyanidin B1 can be found in Cinnamomum verum (Ceylon cinnamon, in the rind, bark or cortex), in Uncaria guianensis (cat's claw, in the root), and in Vitis vinifera (common grape vine, in the leaf) or in peach. It has a role as a metabolite, an EC 3.4.21.5 (thrombin) inhibitor and an anti-inflammatory agent. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin and a (+)-catechin.
649	-0.089141056 2.9613245 -3.045317 1.4570963 -1.9094988 0.24480015 -0.82216996 -0.058801845 0.102932036 -0.8749174 -0.34601635 -1.5442778 0.45519587 2.9794846 -1.7710505 0.8103208 1.7739875 2.2275014 -1.6181284 1.1173717 -2.4090033 -0.47879082 -0.52079165 -0.7772044 -1.3100687 -0.118965924 -0.88239396 1.2750194 -0.8443475 -0.39236054 -0.84901273 -0.46759626 2.2298086 2.557902 1.8741301 1.0372946 -0.91176033 -1.0884112 -1.0189968 0.105132625 0.7372093 0.16277617 -0.45820436 -1.3409512 -0.981061 -0.7307781 0.49118283 0.5556135 -0.6032344 -0.67101663 1.261739 -0.3597916 0.43869224 1.6079586 -1.141369 0.012625505 0.5011126 -1.2954848 -1.3300555 0.29297453 -0.20851927 0.93272704 -0.4322187 0.5105278 -0.87762547 0.48869497 0.87510735 3.6820285 -0.19322225 -0.8952561 0.14291891 2.0495615 -0.5539459 -2.7228003 1.8638481 -2.7108803 -1.0821254 2.468448 3.4248233 2.8719995 0.3351096 -2.7967694 0.47410908 3.1392422 0.6103467 -0.90494365 1.2147466 -0.18404733 4.2366586 -2.96337 -0.20890959 -0.099042796 -0.97821736 0.899949 -2.867084 2.977211 -0.56897384 -0.9782469 -1.084917 -0.2404139 -0.75877213 -2.7613223 -3.1296093 -1.334692 3.50496 -0.7341375 0.41078395 -1.4560859 -1.7020222 3.016276 -1.4536064 -1.8776026 -0.9156095 0.19719015 2.4569376 -0.753923 0.21433173 -1.6716694 1.9198993 1.7439486 0.5655488 -0.74287724 -4.705917 -2.3689227 3.593871 -2.8088214 4.7538357 1.0392275 1.3978802 3.7991831 2.3673563 -0.8989172 -3.0883558 1.2616409 4.916608 0.6629175 2.9024987 0.68790025 1.1777325 3.859266 -0.2462699 -1.7045753 0.1360631 3.7038293 1.3372257 1.1658007 -1.3988945 2.4393938 -0.44839126 -0.85149413 -0.46398425 0.51183176 -5.2389317 -0.91010535 -0.09289718 -2.719047 3.6403627 -0.082009055 0.49310303 -2.2519798 -0.43658283 1.2656542 -5.3706007 -0.2860957 0.36249685 -2.4271953 2.4007218 0.7931842 -1.2065434 -2.1463578 -2.1351688 0.55309045 1.7227176 -1.6750247 0.41489482 -1.3671985 -0.42474645 2.3195019 0.79349494 2.6154728 0.40708432 -0.079728514 -1.6112953 -0.9548415 2.5667562 -2.360509 -0.58665305 2.2300858 1.2333302 -0.36791524 3.2697427 2.6344213 2.303112 -1.7227123 -2.5423396 0.68364155 2.4242134 -0.6036448 -1.2774217 -0.3289156 -0.2836846 -2.832055 1.9428227 2.511182 0.7924893 2.4214015 0.91642535 -1.9523771 0.27430862 1.2262378 1.5363363 1.6123879 1.6800246 0.3588666 3.562034 -0.28771472 0.4095788 -1.4801307 -2.1056662 0.37329045 2.1888614 -3.2840793 -1.416894 -1.5203731 -2.4286346 -2.1186087 1.4402272 -2.3919513 -0.9792815 -1.952738 -1.1575214 0.38152674 1.8914266 -0.7861758 0.075660564 -0.04664004 1.1806569 0.48960203 1.9061033 -1.238538 0.3544047 -4.175474 -2.7395644 0.6480429 -1.0727732 -1.85556 2.4644763 1.5640295 0.11392049 0.45185947 3.3829305 1.3000515 -0.5380065 0.5487195 -2.1851602 1.5901954 2.7851112 -2.8723674 0.96497524 -1.1935126 -1.9397775 -1.1735665 -3.262724 1.2410539 -3.994551 -1.40256 -0.09070906 0.13333896 1.8459783 0.83880556 1.187298 -0.15452096 -0.9413729 2.512365 1.1595393 -1.2928239 0.7930177 -0.060495645 -1.3179958 -2.5941017 -4.040668 -2.2816782 -2.2633328 1.5167658 2.2205431 -2.6103644 -2.1347103 0.6723062 2.3214371 0.06099805 -0.46850348 -1.490689 3.3781834 -0.68670046 0.5167155 -1.7177818 1.5379624 -1.8467528 -0.28946412 0.98238057	5,6-dihydrouracil is a pyrimidine obtained by formal addition of hydrogen across the 5,6-position of uracil. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil.
72715832	9.310519 20.610928 7.5294194 -12.155635 6.873051 -26.460815 -4.860049 19.96349 2.9603176 14.701668 18.452232 -17.173141 -1.8120843 4.0963407 3.4544294 -14.31398 3.360236 2.4079478 -33.794712 10.678778 -24.87594 -20.289675 -19.273825 -23.800684 -17.347385 13.297971 5.1407413 20.72013 -11.2571945 -18.05467 -2.0621746 -6.6027937 2.9020264 18.74115 21.277689 10.685036 0.79394495 27.41912 -1.5976412 11.255187 -15.886677 -6.3028574 -3.1573906 -8.6089 -23.055262 1.4700825 6.1986365 1.3185492 -5.5005403 10.194068 26.667536 0.682973 17.288399 14.4311495 21.681866 -9.454313 4.496739 -3.8891394 -8.8174515 -12.616752 5.1648126 -17.350988 8.575529 18.431402 0.71661866 -0.72922546 7.3264484 0.7375027 7.556263 0.06817087 0.9490544 6.981759 -21.485281 9.839298 -4.437006 1.4306858 -18.505754 8.730116 5.998583 6.4181733 -12.270068 -14.07753 -1.9088261 9.9556265 4.012748 -2.2970285 13.799442 12.022101 20.201115 -10.798001 -3.2526567 4.565594 8.937626 2.763571 -7.9998713 -0.34328276 16.141865 -2.249484 7.9449596 8.008652 12.886033 10.944537 -13.28869 -2.4053202 -9.348941 -0.27574733 2.0724733 -2.2922175 10.843288 26.198673 -20.544542 -0.43318152 -16.116447 -2.3963661 16.350018 -0.23988049 -1.9656487 0.59809244 16.850096 18.048386 26.335518 -1.4864165 -29.445774 -1.4791236 12.807288 -30.576895 31.109543 21.247828 -0.13736925 22.835299 19.332235 -5.2275453 -18.50865 19.48525 27.21592 0.8380541 11.465561 0.83490765 34.284508 13.391701 -4.2940726 -5.2904344 4.598477 20.290388 32.939102 -30.595358 -7.064234 32.253624 -25.668064 3.6907845 17.044125 1.6838121 -25.901407 1.8431776 -8.732516 7.134886 21.887264 25.802963 30.037355 -9.905189 -19.908293 4.478023 -23.19042 -15.576836 13.498879 -12.555456 28.966928 17.118473 -21.009665 3.922276 9.078737 15.93436 9.95104 -6.832212 0.5435358 -8.068815 30.510197 12.44177 -5.8131 -14.265765 4.011461 0.08366957 -9.732983 -1.9019217 15.348971 2.8932123 -4.8648424 -1.7841672 6.552607 6.108762 16.922894 20.631819 -0.2530617 -3.039763 -10.383505 5.2187567 2.7622159 1.6256486 0.025251765 -1.7966353 -15.400415 -11.6570015 13.467391 20.469875 3.190305 -1.8646698 3.9266121 -1.5797335 13.44541 13.865355 -0.5118778 2.1305952 2.777604 -2.3483448 0.36227912 8.691826 -10.25513 5.449829 18.292946 -1.5111252 -3.904968 -4.9104176 -12.661262 9.990719 -27.273148 -9.797402 -5.3363814 0.21191715 -4.075206 2.4878294 -2.6633964 13.950275 -10.293988 -9.337516 2.447107 2.3293617 25.697325 -4.757683 -3.145843 -2.5031571 8.147019 -2.487376 -0.39491606 -9.102903 15.036951 0.105967835 5.330627 -6.685227 -5.6622186 3.0990753 18.090637 6.7147193 4.551681 1.3281195 -2.330029 6.9100347 8.953686 -23.892754 -8.816397 -8.010147 0.53300256 -12.344605 -1.6263485 -5.822189 9.761536 -3.943059 4.924637 -0.8387341 14.491942 -8.837785 -4.6578507 5.2712436 17.510193 2.5971491 22.112436 11.290065 -2.3690379 -16.253843 3.0918813 0.37258393 -1.0515826 -8.147086 -11.068514 -2.982927 18.69555 -6.4832864 0.6642058 -7.756482 11.525149 -1.9257866 23.599558 2.6494625 17.544064 -5.7182775 5.9932737 -20.846914 0.6627894 8.617741 10.352081 11.1000595	Hexadecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of hexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a hexadecanedioyl-CoA.
5280373	-2.4191127 3.3120337 -1.6549525 -3.2605848 0.7520901 -7.892421 -6.587238 2.9556332 -1.4972888 1.370525 6.892633 -8.129621 0.39977455 11.090916 6.5977244 -1.3298526 4.7065988 0.55785394 -11.105775 4.981642 -3.9541864 -5.21863 -0.043787092 -6.111825 1.7076126 -1.090821 -1.5049033 7.554842 -3.1081114 -2.9880614 -0.16347557 0.03820336 4.26439 3.230256 0.73974216 3.83702 0.4858199 2.0827668 0.6550573 -1.7486584 -0.8648331 2.653563 0.14204863 -7.0376263 2.820095 -3.9733467 8.244136 -4.5484214 1.0624924 6.272039 6.8102036 -0.33550274 3.2289379 3.825461 -2.148162 1.6433585 -5.6793475 -5.8530965 -4.12099 -0.7284001 -2.7442784 -1.8584146 -2.7914174 1.2392561 -0.8623054 -0.08399105 0.7925771 1.4250805 -1.1133237 5.0743475 2.1131537 -0.4028032 -0.15453817 1.7330805 -2.634947 -4.247044 -7.1071534 10.39623 7.3987403 7.781004 1.4873248 -4.6841006 0.6526622 -0.5046167 0.5922601 -0.75183123 -0.15940475 -2.9968052 9.845879 -4.2979846 -2.138615 -7.3515315 -0.5789188 0.044432804 2.5108426 0.6251954 1.6455052 0.4642864 -4.6496077 0.46637782 -2.614329 -7.280707 -6.9274573 -2.3261776 6.052145 2.2141073 0.14085655 -6.6370616 2.3569057 -0.7012366 -4.437501 -2.5572076 -3.4793024 -1.0465735 7.7299566 -4.49898 2.1884933 -1.3270516 2.3778183 6.854363 3.7885807 -0.44343793 -4.640871 -1.9033309 8.210144 -6.7817764 4.949344 5.6431756 -3.6420467 1.6880542 3.4850645 1.7483482 -6.6344056 0.86629355 9.423083 5.3199344 -2.1331508 -4.123174 1.9525669 7.6507664 -3.1600814 -1.7117139 -2.2331195 4.8516793 10.215217 -6.5760946 -0.80151445 0.18797569 -6.2444715 0.965931 9.524073 -3.6415627 -13.381047 2.7052822 -3.444115 1.9164302 5.373476 0.7144516 0.36171946 -8.765049 -2.487148 0.16883434 -1.9512652 -3.4406621 9.397961 -3.0361805 10.83305 4.5481977 -2.7903032 -4.4126315 0.43851486 1.3874062 6.277511 -2.3513362 1.8982689 -2.5045862 3.978061 0.61536044 -4.5152974 2.9693432 5.456027 -1.3289864 -8.580977 -3.4913545 3.5679917 -1.7014991 -5.9457626 3.4893012 -1.2891501 0.98280996 5.3816733 -2.6416793 0.850284 0.22225052 -6.826876 -2.4217546 4.160281 -1.8481312 -2.19021 -1.772259 1.2884194 -9.034113 1.7151488 3.1842868 -0.32454088 0.7796623 -1.6655761 -1.6740539 5.5045714 2.3621726 -2.277461 6.5717287 0.8135668 0.19235866 4.5995684 1.6914262 -1.4352584 4.5466638 -1.6428528 -4.246796 2.2387004 -9.137421 -6.203725 -3.2204142 -5.6944084 -0.6335795 8.703494 -3.0712688 1.962371 -5.3238697 3.1245544 9.593725 2.884649 -3.059569 -4.47772 -0.57613665 -3.1321597 1.3580927 0.9181953 -2.767286 0.36916947 -5.998712 -5.1691365 0.36618805 0.9851791 -2.750785 4.096495 -0.45055416 -3.4043171 1.6487519 0.93711346 5.5138927 3.9758935 -0.49620977 -3.9673126 -0.51994026 2.7016928 -5.478476 1.3097564 -7.002028 -1.4770339 -5.237347 -5.537127 5.7633867 -7.9207983 -0.4581316 -2.1453564 0.77459323 -0.19566293 5.6214385 3.3975673 -2.8775327 -0.29207486 9.602457 10.613513 -2.5242782 4.4471984 5.0380716 2.1053164 -0.61537856 -8.86831 -7.5295486 -5.55076 7.8240232 4.919581 -5.1140594 3.635067 -0.29307437 7.8341727 1.6868082 0.28514037 1.6267291 8.003841 -2.0022051 2.3473465 -4.852768 2.2389832 -1.7379872 1.4703113 5.581377	Biochanin A is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at position 5 and a methoxy group at position 4'. A phytoestrogen, it has putative benefits in dietary cancer prophylaxis. It has a role as a phytoestrogen, a plant metabolite, an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor, a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a biochanin A(1-).
11742872	-3.228613 1.8086498 -4.331808 -4.1371255 -3.8393288 -8.806411 -4.882765 3.231115 0.5544571 3.1146429 9.120358 -9.07092 2.2763355 13.719793 9.518674 -2.4805777 8.043952 -1.6291046 -16.469244 1.3946857 -2.3176558 -8.765493 -1.5401591 -8.971327 0.1993798 -2.8004713 1.3019052 14.362284 -2.8019772 -3.190696 -1.0612811 -1.1058766 6.067068 3.4960394 4.7961316 4.754224 1.443381 2.460039 2.470447 -5.1501584 1.9423268 0.93416643 -1.0246923 -11.29355 1.319432 -2.250998 8.384973 -4.4958644 3.8639092 10.422323 8.620976 -2.61697 6.02639 8.938843 0.95540667 3.1213887 -9.109608 -6.2916064 -3.8420992 -4.5158644 -0.58823514 -3.412282 -1.4319742 5.783749 -4.3502603 0.6804626 4.0266976 1.9531915 0.8502059 4.843998 5.8689127 -1.0562456 -5.2512393 0.7927238 -2.7804658 -4.975602 -9.933016 13.5365095 11.111733 5.149007 -1.7223577 -4.655186 -0.71314573 1.7350693 2.9681187 -2.0678682 -0.2157585 -5.526166 11.436368 -4.4234653 -1.6858692 -6.1789584 2.0630794 -0.07739812 1.242308 1.0964466 4.5533853 0.2713759 -3.663206 -1.7686198 2.5062468 -9.925638 -10.867006 -3.0664978 5.3920546 4.1674485 -0.25050986 -3.2076285 3.9357224 -1.8316237 -5.4438376 -0.20456195 -6.1453223 -1.9173822 6.925832 -7.907425 -0.77341354 -0.29201904 6.357769 12.928093 6.2531285 1.6701348 -1.0345712 -1.8781419 8.571977 -12.149091 8.367264 8.034181 -6.4852514 5.803339 4.5608654 1.4717753 -13.84709 3.7818646 15.614299 6.1433654 -2.730976 -2.1245937 10.977246 13.409223 -6.2925706 -3.4397156 -3.6435003 9.355777 12.592281 -14.856007 -2.0720136 1.3463012 -11.390062 0.37895054 5.331447 -3.467021 -20.392483 6.458954 -1.5169559 0.8531962 8.705988 5.3680644 3.1893096 -11.227098 -7.634716 2.258663 -1.376671 -8.009384 8.750602 -3.2364748 12.5503235 8.356607 -5.5155506 -4.621892 0.90918076 8.233501 7.2791657 -0.42942798 -1.5391889 -2.300411 8.039265 5.0239406 -4.358317 3.4043908 3.5964718 -2.5691156 -12.837678 -4.453161 5.378226 -1.7412835 -8.246953 4.261018 0.897399 1.3474451 5.2418947 3.1466777 2.5659115 1.1290227 -5.3018684 -0.50603646 7.4946833 -3.6224477 -1.1732992 0.94229656 2.9568741 -8.621219 3.057292 5.56365 -2.1457438 -1.3574232 0.16741413 -6.165484 4.969211 0.8273646 -4.453641 7.589589 0.959093 -4.3603144 5.754774 2.2656348 1.9560155 4.3031206 -0.67794824 -2.9656587 1.9963001 -5.9516497 -7.4431267 0.1272719 -8.715931 0.058749147 6.1660786 -2.9880035 2.8042362 -3.9946668 5.870121 9.252903 3.5739102 -3.8282921 -2.6524007 -1.03451 -2.5510616 -0.5514366 -3.3785963 -6.953986 1.1273321 -5.5711145 -6.5918884 -0.7713133 1.2978585 -0.19858053 4.058887 -0.063073084 -5.3366017 2.4129255 2.7135353 7.31902 3.7787263 2.4830544 -3.443993 -2.2922745 4.4629235 -8.809013 0.98588085 -7.6465416 -1.3872539 -8.772156 -7.409988 4.5038366 -10.081422 3.718885 1.2362132 3.228123 2.9760473 5.4230537 2.9136424 -5.478277 0.38042146 14.48705 9.566624 -1.1283026 4.228049 7.594884 4.0067825 -1.0451531 -16.040806 -1.7012212 -8.08121 6.804699 7.343266 -7.4524393 1.0351195 0.5662388 12.396009 5.1957855 3.5509572 1.2680833 10.417481 -1.4576421 1.5537217 -8.199539 4.2653456 -2.1397493 3.3458366 4.200843	Cyclomulberrin is a extended flavonoid that is 6H,7H-chromeno[4,3-b]chromen-7-one which is substituted by a 2-methylprop-1-en-1-yl group at position 6, a 3-methylbut-2-en-1-yl group at position 11, and hydroxy groups at positions 3, 8, and 10. It is found in the bark of Morus species and has been reported to protect human neuronal cells derived from the human neuroblastoma SH-SY5Y cell line. It has a role as a protective agent and a plant metabolite. It is an organic heterotetracyclic compound, a polyphenol, a chromenochromene, an extended flavonoid and a cyclic ketone.
45266508	-1.1611222 5.743337 -8.115414 -21.325829 -13.58894 -5.448755 -11.393477 7.935779 -7.8514996 16.294947 17.820038 -15.981623 16.46808 16.917843 9.859376 -17.255236 12.921913 2.921884 -32.043625 -12.370426 4.0484324 -12.363757 -7.212506 -22.226202 -8.920446 -4.4657373 5.7838326 41.19831 -12.720054 -15.594278 -2.5544453 -1.157346 6.312778 7.2223487 21.177671 14.153261 -2.5951502 11.265607 1.8575207 -0.81441075 15.988003 -7.9354234 -1.1610804 -21.081255 -16.413572 3.4902906 1.6865602 0.86661124 -0.93808115 12.586312 18.216232 -9.415011 19.31279 23.37453 10.362438 -5.882156 -7.577081 -9.766695 -2.8074703 -15.379891 9.138375 -14.600924 -3.4358249 25.847588 -9.891379 6.7096233 7.5512705 -3.9670048 17.463654 2.2953618 12.974777 7.9872756 -25.543087 3.8063776 -8.261206 0.40347126 -17.659027 11.607647 14.4421835 -4.2453103 -14.955543 -1.4073994 -5.5109468 12.360425 5.2171364 0.68499655 1.2319885 -8.800829 19.885105 -8.671683 -5.7904196 8.25115 23.093662 2.5716448 0.009434655 2.0293727 14.023975 2.70365 8.492052 -2.8737717 5.2983236 -7.8127646 -20.43738 -11.555172 -8.442876 12.01198 -0.35451734 -8.013055 13.043749 9.867683 -9.240144 4.8682194 -29.468224 -5.885723 -5.630519 -8.531114 -9.37584 7.175958 13.433859 28.531727 22.54847 2.7393186 19.891235 8.881235 6.206748 -37.77658 22.335169 18.624363 -5.7056017 20.852196 16.657333 -6.8627567 -23.347614 11.614186 24.728397 -3.6794991 -1.9430575 9.383535 42.54022 25.87954 -19.89 -0.5731425 -7.9340224 15.879578 15.163548 -53.53008 -8.352589 5.81886 -32.330822 4.4488726 -11.192072 -2.5122666 -42.479298 17.502127 8.581205 -4.769972 14.926288 26.914482 34.985794 -18.294983 -34.122387 11.580066 -5.549322 -21.65014 11.1725645 -3.603993 4.9077406 27.185213 -15.825684 5.090038 9.481206 22.616346 -2.3125138 8.487544 -13.980446 -8.306359 27.62097 21.386385 -14.393768 -12.006964 2.459582 0.61262196 -18.66498 -4.639304 19.60585 4.007325 -16.469841 7.403219 1.5881026 6.1857095 0.21177128 29.386824 10.776938 -10.236786 1.6370988 2.6324303 17.2465 -0.9712959 7.189731 10.912128 -1.7243259 -1.3967986 11.064121 12.959776 -3.7147615 -4.7580295 5.8062553 -11.261771 8.750478 0.9068968 -14.535317 13.332047 3.4368649 -20.516636 12.144515 -6.791777 6.889827 0.11440635 18.033218 -4.5184994 1.0065442 18.042303 -16.777245 11.46055 -32.645653 13.25657 -2.7970815 3.9908495 -0.5922792 2.4499116 5.5419455 8.947582 -9.115311 -18.233269 9.524408 3.8738973 7.527074 -13.433999 -8.903357 -19.345379 -5.2225547 6.0561905 -2.6832986 -9.802942 -6.39775 6.8986444 2.8310916 -0.82520664 -9.189869 18.882395 7.7329445 -1.2298911 3.1621456 2.3728025 3.8857396 -7.715948 14.413374 -14.621944 -5.9321103 -8.977869 -4.7039237 -28.614141 -13.665969 3.5458305 -0.47790506 18.777933 10.023122 9.007652 8.814766 -4.666493 -10.773253 -8.026661 11.16479 13.316583 1.4186126 15.335041 1.5022979 6.8991523 12.402066 -3.5040255 -31.68043 21.195797 -18.861265 -1.2294083 18.538015 -4.366143 -1.9788353 -2.9637897 27.818125 17.241959 18.18574 10.618062 16.778376 4.8311415 -0.4595634 -16.624249 7.4501867 10.56602 5.670227 9.813792	(2Z,10Z,26Z)-ubiquinone is a geometric isomer of ubiquinone-10 in which the double bonds at positions 2, 10 and 26 are in the Z conformation. It is a member of ubiquinones and a member of 1,4-benzoquinones.
128843	-0.47214064 2.0152419 0.38354644 -1.4375684 -2.2302392 -4.3728013 -0.5567877 0.3492105 -0.7968929 1.4366751 1.0340993 -2.3175204 0.8818109 -0.9329975 -0.44098532 -1.1039243 1.9869505 0.25392592 -3.9330015 2.4787447 -0.33179915 -3.1102154 0.078529805 -3.4412181 -1.417986 -0.27374578 1.0748705 2.6307929 -1.2395065 -3.1295044 -1.0960709 -1.6480734 0.30524045 2.8814135 1.2802078 2.9501662 -1.1087487 3.4403472 1.6458455 4.1025887 -1.6425284 1.8316549 -0.090174 -0.72002035 -2.1349344 -0.0445863 -0.06983638 0.30019742 -1.0123254 2.113172 3.3252165 0.5707035 0.7205336 2.2257857 2.0078945 0.9180829 0.4847722 -0.9769014 -0.1198397 -1.0029111 -0.2873891 -2.0684004 -0.09884253 2.1249073 -2.6096272 1.176197 1.5482726 0.96485484 1.9403758 1.109988 1.9017633 2.589865 -3.0168505 0.44324392 -0.99449134 -1.9013344 -4.0062504 1.0152879 0.67437255 2.7228167 -2.3893602 -3.2294934 -1.3891249 2.1403198 2.719061 -1.7067033 -1.8641027 1.0180217 1.4216131 -0.4032222 -0.3907975 0.7599054 1.465587 3.2049549 -0.36884558 0.6074236 1.9522351 -2.0083253 -0.70301765 -1.5161386 1.5124977 -1.445534 -2.5923076 -2.4434729 -1.6314371 -0.40841463 -1.5579207 -2.1320584 -0.023967098 3.126634 -0.11597693 -1.2372273 -3.4402413 -0.048082337 0.8340312 0.3311296 1.3306652 2.2979527 0.39923817 1.1916237 1.2030716 -0.5985443 -0.8409014 -1.6342452 0.5818252 -2.9666584 3.9952161 2.7244728 -0.549842 1.94633 2.4288578 0.12671782 -3.6959684 3.1946483 3.0989125 1.0146875 -0.21412088 1.0492127 5.7522078 1.894258 -1.1157031 -0.43316218 -2.2288241 1.7144535 4.210457 -4.8229356 -1.6261201 1.9466939 -0.5751593 1.3545965 0.5473091 -0.1261677 -2.6962821 0.4318825 0.4972388 1.5335388 4.0063596 1.7217762 4.09169 -1.5118399 -5.5283833 0.7891102 -0.32471702 -2.1255727 0.48230618 -2.7143338 5.236735 3.4650354 -3.8231697 0.94064826 0.8874422 2.4750705 1.7634591 1.1407825 0.40306136 -0.15843464 4.38196 3.9243307 -1.7606142 -2.9466743 2.5854588 -1.513465 -3.299338 0.89345855 1.3806758 0.20133647 -3.901389 1.0077856 0.83748686 0.8311611 2.3486001 2.437678 2.7607307 -1.2081436 -1.116678 0.2479604 3.9372368 1.3202183 0.8455408 -0.48717007 -3.9916751 -0.06305738 0.6423778 2.735726 -0.87188894 -0.9591141 2.3337 1.3741231 1.8285143 2.827826 0.31161532 0.25618288 0.8674359 -1.6997931 3.010086 0.21122071 -3.0680168 -1.5099453 3.1271513 0.3996879 0.14507341 2.9576962 -2.7870395 2.6616023 -4.1004596 0.998215 -0.40484416 2.9148607 -1.8947984 0.38218227 1.9807045 2.3642488 -2.9351723 -1.9923556 0.5458579 1.0851984 1.8756588 -1.13521 -3.065145 -1.0693616 0.6569451 1.3322573 -0.8630835 -0.12525338 -0.17639077 -3.1306024 -0.017958432 0.084089085 -2.1421573 -0.3815804 2.9393625 0.5760512 -1.4078543 -0.3332406 -0.039096944 0.020406887 1.7635727 -1.2499485 0.40057087 -1.4565142 -0.056158543 -4.161073 -0.26917383 -1.0805364 -0.14974211 0.36737496 0.75806415 0.17658937 0.9284946 -1.9292297 -1.3655596 0.46998012 2.4870944 3.195069 1.6814504 0.12961762 -1.6597419 -1.5070751 -0.65395474 -0.35809377 -3.3795905 0.92302257 0.018785775 -0.6317198 0.91993886 -0.45957112 2.2968168 -0.35829043 1.222016 -0.78038657 4.614211 -0.91539854 2.1865418 -1.5406663 -0.010688681 -2.3565018 1.0664055 -0.8507316 2.7507248 3.1460288	Oxaloacetic acid 4-methyl ester is a dicarboxylic acid monoester comprising succinic acid having an oxo group at the 2-position and the methyl ester at the 4-position. It derives from an oxaloacetic acid. It is a conjugate acid of an oxaloacetate 4-methyl ester.
71464632	-1.6202734 6.9755154 -0.4671352 -11.53154 -3.625258 -13.222708 -1.6195726 2.9139001 -7.301709 0.10238465 6.777603 -11.156287 0.9540585 -0.99819386 -1.2228901 -5.6029243 -1.2728616 -2.0120895 -11.599082 7.165616 -12.670689 -6.8269095 -2.1885676 -9.468613 -5.4340463 0.49064317 4.8536086 6.469984 -4.52728 -9.189855 0.80354613 -5.2166796 0.28851068 8.872318 4.277053 8.078518 -0.18475802 4.3242087 -0.6056217 11.962441 -3.9308496 1.6480078 -2.202444 -3.2387707 -12.31743 -2.3391597 4.318328 1.925258 -3.5291724 8.6485405 10.2107725 4.9058075 -0.3635893 6.2142115 4.782702 -0.11122345 6.0969353 0.80438423 -2.1873097 -3.3833697 -1.0373765 -6.4522653 9.042143 7.3639464 -8.526949 6.866326 7.1524367 4.9901695 -0.39393896 1.3030254 -0.86241853 10.733086 -11.290064 -1.6781149 -5.0311146 -1.1689864 -7.345774 1.1486065 1.9802094 12.3123865 -8.25568 -4.810565 -3.4799829 8.394722 5.44819 -6.5298047 0.44901592 4.519025 9.818812 0.07636315 -2.385282 -3.7829845 -2.7600741 6.755589 -1.6635844 5.215679 0.37337255 1.2519424 -9.690691 2.0723023 2.3921757 0.13090459 -5.028552 -6.1292343 1.4625015 -5.3970914 -5.7768884 -1.2487397 -2.2568626 6.749458 -6.820246 -10.278473 -10.378837 1.0472338 2.861068 -3.6839905 5.449334 8.70427 2.675946 8.000608 2.2375278 -1.2483147 -7.09189 -0.9178165 8.288463 -10.42339 13.651847 14.40891 -0.30519235 0.57600564 14.69963 1.6886644 -10.801611 7.2866235 8.322343 -1.6876875 -5.7824764 -2.712661 14.525211 -0.49656042 -3.8098943 -3.7224326 0.5616213 7.7056966 13.848621 -15.400538 -2.5064707 4.157578 -7.75705 -0.46001303 4.9263787 -5.1847277 -11.319286 5.324384 -0.41121125 -1.2998729 7.0952744 3.6470168 7.81046 -7.592675 -9.232544 -0.116395414 -3.9991074 -9.34162 2.2490532 -8.646831 17.072613 5.159741 -5.1738877 -0.79141426 -4.5104713 7.331538 4.988618 2.793601 -0.89272267 -6.7157674 15.496917 11.287343 -15.530319 -16.309649 10.781867 -2.4961004 -7.536119 5.322165 8.718618 4.968681 -6.830288 4.2582555 4.030193 7.5424056 11.790901 6.8484178 4.180374 -9.43483 -2.569392 -1.6285257 6.0793066 4.535553 2.3152957 -3.0747113 -5.4451933 -5.755659 2.3709607 6.635812 -2.0114188 -1.5415605 8.300918 3.0665236 8.438353 5.53934 3.7702074 1.7975032 0.76890916 1.2859179 4.6850996 5.73836 -9.9455385 1.4238566 4.8626637 0.32860368 0.37006086 -0.0074957013 -7.5747957 2.080752 -13.239501 2.0930707 -0.8999959 3.3632214 -8.911864 5.8632293 2.0229166 8.57488 -8.553939 -5.1642118 4.235344 2.7783234 2.8792853 -0.28588867 -1.3521091 0.54750776 2.6823921 1.5078604 -0.31178647 -1.124214 2.1002839 -5.7869515 -1.6454453 -1.613255 -8.451398 2.1078272 9.027171 6.2369285 -0.56967807 3.7374203 -6.2277265 0.71685517 9.798745 -2.7655473 3.8907177 -0.79774296 0.4807942 -7.2295923 -4.6264668 3.114742 -0.88199556 2.0366404 3.3580198 4.8027887 7.131553 -3.608744 -1.2705436 -1.668956 2.6314466 7.813255 12.638526 -5.4636273 0.08928168 3.8822153 -4.493138 -2.4447842 -9.538409 -0.8751415 -2.149481 8.510733 9.561813 -0.48075438 2.6506393 2.4449341 5.70911 -3.6978805 13.888629 -1.8046502 8.5008545 -8.891559 -3.990536 -10.632448 -1.1516148 0.13283834 4.691327 4.373203	Asp-Phe-Val-Val is a tetrapeptide composed of L-aspartic acid, L-phenylalanine and two L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-phenylalanine and a L-valine.
9365	-2.2198603 8.013384 -4.23301 -7.303325 3.4883478 -12.465268 -10.259603 6.002744 -10.428177 5.989285 7.3462863 -9.888282 2.1251988 0.04153082 3.1728473 -5.2031627 2.5699263 0.050994944 -12.299118 5.18859 -7.5859118 -1.1816571 -0.4713274 -9.817769 1.4813164 -0.15989906 -0.37267044 8.40412 -5.6769657 -9.596223 -2.5475972 -2.655373 2.3364673 5.3547363 -0.8961617 5.1683583 0.38147452 3.8354397 1.3225656 5.872766 -6.05188 3.2650533 0.40808222 -3.0496936 -8.258786 -4.1960773 6.958817 -3.704954 -5.335398 5.484032 9.049904 1.9931515 3.239507 4.1193843 -0.18533927 -3.232841 -2.9513621 -5.1998305 -6.8943477 -0.8187586 1.5902824 -1.5718284 3.2995229 2.0159 -3.6772964 6.2127833 1.2884514 1.3783634 -2.8130252 3.6332006 2.097827 5.7845864 -7.760454 2.7579832 -5.0211616 -1.049977 -5.179528 3.0987253 5.4445367 11.904305 -2.193104 -6.2004027 -3.4012237 4.3751364 -0.7307657 -3.7531788 2.1655571 -0.69828355 9.626931 -0.61295754 -1.814412 -5.658829 -3.3534393 4.7071004 0.30185175 0.12573805 -0.8160819 -3.6783683 -8.862064 2.6737833 -2.4182951 -0.22002377 -6.5185847 -4.1593037 3.9826043 -1.4770459 1.2906909 -6.214429 1.496313 4.698968 -6.3304877 -4.7197323 -7.7869163 -0.15990585 8.106486 -5.9633646 6.571439 3.2357163 0.45581996 8.514876 1.9164186 -3.5171375 -5.6612506 -1.2975997 10.069762 -8.763715 8.015388 12.640127 2.0550888 2.0594277 11.82323 0.35120943 -8.235621 5.843524 5.6156588 -0.22490169 -6.390519 -7.2265477 4.4640446 4.0380235 -2.24486 -3.23683 2.3156765 6.0288367 14.523153 -9.566518 -2.7678626 5.2154694 -11.424286 1.5543824 12.873808 -6.4853787 -10.360505 3.0086532 -1.9667101 -0.7283474 5.041453 0.9320403 4.638259 -9.492767 -5.444825 -2.8310049 -5.376024 -5.2769365 8.2803545 -5.5276246 15.0748205 5.2616353 -5.2820396 -5.360218 -3.434316 -1.1761639 6.5384192 0.49720654 5.4321513 -7.1361427 9.439293 3.200609 -13.191215 -8.578224 12.756961 -1.276852 -7.464773 0.061520554 6.9873295 4.4858294 -9.123515 1.6919444 -0.23341101 4.1719036 13.837068 -0.20988882 -0.3656575 -4.0099297 -10.432127 -1.3464507 6.2917275 2.6257515 0.84671056 -2.4480684 -2.8504393 -15.559992 2.142156 5.547888 0.114350356 -0.31823468 4.555361 0.79527587 9.46835 6.0046353 -1.8133371 9.516344 2.8562648 -0.7557045 7.0909786 3.464262 -6.892711 2.4633482 1.6885302 -2.6096845 3.8059843 -7.8587527 -9.495853 -2.651466 -12.516824 4.340863 5.023799 -3.7900524 -3.7176504 0.31430635 -0.22782944 9.462979 -2.862943 -3.3657455 -2.3784044 3.636 -0.36610624 -0.14212903 3.057723 -1.5490507 3.0710206 -3.821113 -4.0489907 -0.26063418 -2.0142515 -4.6974087 5.411928 -0.7518575 -5.9363527 7.142524 6.4714417 7.1477633 3.9513006 1.6826475 -6.3886175 3.7497087 7.594802 -6.0973487 1.5936716 -7.9123015 -0.12635234 -5.707319 -6.1261454 2.421003 -4.334953 -1.2067139 -2.4935427 5.821471 3.8792734 3.5252738 -1.7345836 -1.785303 4.522492 10.078471 11.097157 -5.43746 2.413708 7.445696 0.5928943 0.69300026 -9.450506 -10.256275 -4.3257113 6.9729247 6.7522907 -2.864771 6.7453337 -1.8450792 4.573619 -3.265522 6.530901 -0.36153474 7.1667547 -3.1223621 2.4632263 -7.1673813 3.7694364 1.5482001 3.2348385 7.0496283	N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide is a member of the class of N-(2-naphthyl)carboxamides that is 5-carbamimidamido-N-(naphthalen-2-yl)pentanamide in which one of the hydrogens at position 2 has been replaced by a benzamido group. It is a member of benzamides, a N-(2-naphthyl)carboxamide and an arginine derivative.
46878500	1.7853514 5.8626347 1.5362947 -4.596883 -4.226803 -11.594748 -3.339869 0.063684106 1.7079234 4.6301 9.78979 -5.8108206 0.23941672 7.3923683 4.6951237 0.90087026 6.8258777 -1.382044 -13.222013 8.4869 -3.441607 -9.972803 -3.0203269 -5.5590277 -4.2489123 0.003365025 3.821547 10.781776 -1.5469443 -3.9156387 0.69068635 -4.195485 1.6575406 5.837611 7.906452 2.393752 0.2790765 5.943432 0.16237938 1.2513742 -5.683333 5.0227237 3.1128123 -3.8467054 1.2533137 -0.79281616 3.3621774 -1.5235376 -2.371559 6.089017 8.519303 -2.4956508 2.3820958 2.5338035 2.726469 3.2895281 -4.3578653 4.4496775 -2.3729634 -0.9398737 1.6648223 -2.0470912 -2.876346 7.695057 -3.546565 -1.7751158 2.7903335 1.2609084 1.4432547 -3.1522198 2.3421562 1.1039277 -6.655236 1.2977587 -1.1141621 -3.7282662 -9.970707 9.900695 5.968269 7.784753 -3.551147 -6.570533 -1.8319674 2.4841707 2.8265104 -4.250266 -2.5480993 -2.0641284 7.9879684 -2.3383462 0.111895844 -2.9765913 -0.10846172 2.552002 -0.8832583 1.4376793 4.7476983 -1.1753811 -6.184749 -2.7440934 4.3594337 -5.364173 -8.194553 -2.7038329 4.0540934 3.2889483 -2.6468358 -7.060746 1.1823579 3.3709028 -4.276282 -0.54450166 -1.0415413 -1.1209912 10.958784 -4.0106316 0.10738185 3.3864224 4.508168 4.843203 4.3917003 -0.9123434 -4.402351 -3.1564305 7.2521286 -10.530342 6.374248 7.1135435 -6.30063 4.1194606 0.6673186 1.2604107 -13.069741 3.853362 11.679863 4.9046183 1.5030448 -4.1828237 8.7605505 8.884759 -2.2956362 0.16006622 -1.6062039 2.775188 10.424659 -10.042683 -5.2996573 5.678354 -3.244266 1.5642294 3.6306555 1.3490338 -10.524654 1.7873533 0.8195716 4.4771833 7.8578677 3.541428 6.3416395 -6.182747 -9.539543 0.26059514 -2.3944116 -1.0192363 3.7553592 -3.9633567 13.855592 7.3561454 -8.648569 -3.324758 2.2994697 6.684579 5.5051866 -0.08229119 0.4100314 0.18391547 7.2828627 5.910312 -3.1957388 1.2768478 1.1937165 -1.7799937 -10.647183 -0.28631026 2.295613 -2.6763694 -5.70233 -0.2341282 -0.14584932 0.5735833 6.4529743 3.5216367 4.127324 -0.90236104 -1.2738484 4.3559647 8.390512 -1.1770272 1.7415043 1.1846576 0.7604482 -1.9336008 4.1248155 6.352485 2.4085824 -0.6052397 2.3009222 -1.5215578 5.860203 5.2483845 0.61710703 1.8073134 -1.8093729 -3.0136473 4.118862 1.4544481 -1.8009844 -1.376495 1.662834 -0.96040446 2.5659676 -1.8436407 -6.6038857 3.55607 -6.364464 -2.6902363 0.13208179 2.949252 1.1979078 0.03686755 4.7041316 7.519999 0.6734915 -1.7842696 -2.451174 0.23439738 1.0704182 -1.1231563 -5.431002 -5.9951453 -0.23859392 -1.4229699 -2.6082075 0.40324312 2.454872 -1.4822894 -1.6487913 0.9381387 -3.4868245 -0.2021915 3.3528519 3.9570875 -1.0423751 2.6208527 -0.8429518 1.7635863 2.1114585 -5.978855 0.5958736 -1.8381234 -3.6727057 -5.890561 -3.7695282 0.08022849 -4.0497856 -0.23327926 3.0209546 1.5302805 4.1661043 -0.27906576 1.9749601 -1.3963816 0.3435337 7.4656415 6.7165537 0.9091262 1.9959794 1.7816824 1.470391 -0.14617558 -7.514661 -3.1853478 -4.2836604 3.8214302 4.0063953 -5.761891 1.427551 -2.33721 5.434177 1.9175178 3.7486155 -3.717267 10.583129 -0.9457198 -0.1709035 -9.156442 0.6943699 -3.275825 5.675044 5.935001	4-O-feruloyl-D-quinate is the conjugate base of 4-O-feruloyl-D-quinic acid; major species at pH 7.3. It derives from a (-)-quinate. It is a conjugate base of a 4-O-feruloyl-D-quinic acid.
259035	-1.2837971 5.2022514 -1.6272429 -4.879058 -2.9253805 -7.478079 -7.305563 1.6984382 -0.962318 2.4400585 8.340314 -8.231999 2.26203 11.68697 4.8619957 -4.3884635 5.880151 0.41640472 -13.079114 3.2143357 -1.5925224 -7.055956 -0.81326693 -7.456964 -2.270647 -2.5170503 -1.0496237 13.255169 -3.6003618 -6.1412883 1.1127002 -1.9025552 1.5730548 4.560324 2.7180173 5.8236275 0.8590012 4.438834 1.3874252 -1.8927121 -0.490108 6.0645947 2.6427495 -11.304529 -0.47220966 -5.8916335 6.6759953 -4.4853926 3.0901444 5.324565 8.8937025 -2.2821143 5.329306 6.348548 0.3859386 1.4826512 -3.7717502 -5.905574 -4.8706164 -1.4249184 -1.6089528 -3.0076597 -4.060037 7.37782 -1.3389295 1.2602535 3.4111314 0.36794916 0.2698495 4.7641587 0.80985653 0.31500006 -6.0060673 1.551269 -1.8447683 -2.716729 -8.918691 10.869693 8.638299 8.718411 -0.6299942 -3.9832492 0.36695495 2.02993 1.3002803 -2.3636155 1.0236219 -3.2723134 12.685695 -4.277015 -3.0499828 -5.217552 1.1132041 -0.028547063 1.7810762 3.1226356 4.8628464 1.8868946 -2.4638963 -1.2464696 0.24539942 -9.714048 -7.8533673 -3.0512137 1.2753881 4.9781637 -0.30262026 -9.195632 1.4740349 5.030339 -4.624018 -2.7275262 -8.278055 -4.407995 7.865567 -3.596814 3.3543835 1.2553898 2.8348 8.49556 3.6351693 0.07126111 -2.1808584 -1.1545305 8.876223 -12.921733 9.318466 6.554987 -1.1726459 6.6092324 7.272657 0.22499326 -11.335899 4.386975 11.428961 6.9672804 -2.0537877 0.29871684 8.565177 9.7686405 -6.104472 -1.0509802 -5.37171 3.6328275 10.578913 -14.738292 -3.063672 1.8143883 -7.87423 1.3432038 5.9936852 -4.475068 -16.721083 3.327708 -0.90078104 0.24500476 5.293305 3.7056808 5.8056808 -9.806479 -6.5155845 2.7405477 -2.7397447 -7.1284313 5.6206894 -1.8494172 12.566201 9.174569 -8.323688 -1.6776092 3.9173942 6.7810426 5.392336 2.3476405 -0.3425453 -4.8716664 6.3557253 5.421105 -6.598344 -1.0322593 5.703893 0.0640224 -9.792346 -3.5206795 3.0175014 -1.0663848 -11.381926 7.2994313 -0.42212895 2.0722258 6.1544704 1.8554759 1.5670444 -1.7826027 -0.7209433 -4.342766 6.3540134 -1.1995286 0.10256432 0.73909074 -0.36192098 -8.508032 1.5183578 6.4925184 -0.8346471 1.6330862 1.4183924 -0.57994545 7.5805855 3.916923 -3.8855753 6.611217 2.4782875 -3.4013875 5.170017 3.057294 -2.4870768 3.3827293 2.1817122 0.42027608 3.0347383 -7.4013968 -9.365787 0.26794282 -9.09715 -0.1856573 8.6958065 -1.1751499 2.662267 -2.1811538 4.956258 11.495039 1.7287612 -8.051791 -0.570148 2.0711074 0.7090066 -1.5810168 -2.1242049 -3.5802925 0.089809254 -1.3388366 -3.9311182 -0.039396763 -1.3343735 -4.62351 5.984976 1.7486285 -4.510246 0.09311331 0.96414876 5.39493 3.2368784 -1.9457412 -3.9522758 -0.40129337 4.266291 -4.473529 1.2572908 -7.03713 -0.89394933 -5.3069334 -6.730514 3.0614927 -6.729526 1.5477765 -2.9445992 2.0648913 1.6519872 2.215181 2.8939447 -4.6707635 2.7972207 12.731578 10.5455675 -4.242906 2.3076544 5.978414 2.3667817 -1.3363711 -13.456845 -6.6012974 -6.73599 7.8084183 4.9497128 -2.9560876 4.672646 -1.1451902 9.247169 1.1236004 5.515321 4.040267 11.478759 -3.059408 2.1528108 -8.986413 1.6079293 0.029501222 1.8145341 7.9016376	2,2-dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol diacetate is a member of the class of chromenes that is 2H-1-benzopyran-8-methanol diacetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, an acetate ester, a monomethoxybenzene and a diester.
7040	1.2328588 3.112131 -5.8309464 -0.54041195 -0.5989888 -0.83850807 -6.980448 0.66276574 -3.5748684 4.3906674 4.221951 -5.9665823 3.6582427 4.307037 1.8404455 -1.9188676 4.219188 0.4208285 -9.030587 2.2545762 0.8914465 1.0742286 -0.45325097 -2.2984867 -0.33826518 -1.690063 -1.5991812 3.752369 -4.8842793 -6.433965 -1.979995 1.380363 0.43124473 4.162055 -0.22785062 1.6077251 -0.9293295 2.504484 1.7579628 -0.7610454 -1.3022392 1.5589241 -0.173237 -1.4274675 -2.6171088 -2.2958264 4.580624 -4.238971 -3.6540303 0.04040627 4.566425 0.022948772 1.4569314 3.5500817 -0.05716401 -0.00405322 -3.2018027 -2.2034225 -2.4948077 -0.68744534 2.797066 -1.6627231 -0.1421924 2.361998 -1.4568806 2.1813717 0.21532165 1.1465566 -1.5715113 2.8538888 2.7122838 0.18715915 -3.3538187 0.7701953 -2.3135822 -1.4694328 -2.5942764 0.6560917 5.965081 7.4753537 1.4285978 -3.3679748 -1.3980623 6.7524657 -4.218009 -1.6430929 2.051057 -0.18381551 4.9050593 -0.56898385 -1.1279306 -2.5462756 -2.6105695 1.5748243 0.029754922 1.7604331 2.902898 -2.3582418 -2.4433613 2.3143616 -1.6037097 -0.9532876 -3.7312562 -0.0052193403 1.5174272 0.93898606 2.2294388 -4.4887285 0.22086889 1.7607611 -4.664486 1.9021647 -2.4374857 -2.3001957 2.0519946 -0.63005704 1.5774655 -0.21596038 -0.86602473 3.2651587 1.450419 -3.325127 -1.1212819 -3.1729133 5.0593023 -1.7856395 3.3397856 2.8932962 2.4711936 4.0163894 2.7373276 -2.0850766 -1.7414409 0.6296096 0.07041669 -2.8330424 -0.8291148 -3.3049378 0.52456415 2.4561296 -1.6010635 -0.95530343 1.9759429 -0.0294559 5.885873 -2.258091 -3.4306273 2.6474621 -5.068028 -1.1930535 3.395553 -4.1985264 -2.9560683 0.22323683 1.3774104 -0.19000024 -0.68353564 2.47169 0.06631717 -0.5528674 -0.463294 -0.33952218 -3.4813519 0.66709423 3.615881 -1.2606342 4.406182 2.897755 -1.0341952 -4.1227927 -0.40301275 0.47528905 3.8494813 -1.0772359 2.135808 -1.5749228 5.437389 0.36990726 -4.529731 -1.4214227 3.5418067 2.2131596 -0.4758463 -2.4956465 1.7968113 2.6088789 -5.084518 1.6268902 0.72137773 0.992267 7.639302 0.43403766 -0.39382014 -2.054803 -4.286721 -0.8577776 0.33119437 -0.17968737 1.9005588 -2.5967646 -1.0971024 -6.3957486 0.9792421 1.167362 1.0762028 0.3654921 0.38101873 -1.9461148 6.01934 1.615238 -3.1941452 7.3224688 2.3759027 1.5335296 2.934285 2.0712469 -1.1938057 3.72338 1.0061308 -1.6396153 -0.26619685 -6.2442102 -2.0730557 -2.629908 -4.4567304 1.1590377 5.54432 -4.8695445 0.7287529 -0.82413405 0.94332314 6.613535 0.1400322 -1.361139 -0.9849197 3.1794071 -2.7526314 -0.019549128 1.1143155 -2.0427132 2.161003 -4.9777126 -0.8352351 0.3724855 -3.5856266 -1.9901699 5.36219 -0.96518546 -1.1408038 4.2459326 -1.1486013 3.3063266 3.2413654 -0.13605563 -2.1604793 2.0522418 2.2609632 -3.0021574 0.7436179 -4.495193 1.390096 -1.4827987 -4.1009955 0.19186112 -3.3655658 -1.376209 -1.0997567 2.6467607 -0.30613744 2.1615634 -0.30439967 -0.7112882 1.3591588 7.8789554 4.3126183 -5.0228004 2.4594316 6.710964 1.961837 -0.5260768 -5.4027786 -6.711123 -4.8032513 2.3876612 4.4759045 -1.3114539 3.2588055 -0.146689 1.6871417 0.4203576 2.0640764 0.49984184 5.1153326 -0.79488033 1.5106335 -2.2387915 0.85556006 3.7952619 1.2417171 2.1025257	Toluene 2,6-diisocyanate is a toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring. It has a role as a hapten and an allergen.
53481443	5.163151 11.587469 4.5357456 -7.7840924 -1.4135222 -9.209587 -6.7158437 3.8929143 -8.195519 8.258499 15.826271 -7.376164 3.322615 0.95625275 1.0565497 -5.005694 4.646712 7.181885 -14.650468 3.2588272 -4.215885 -3.2508576 -0.96970063 -10.735623 -7.2999253 5.664604 1.1355826 12.737371 -6.6813693 -7.9072804 -0.27979967 -7.0813885 -4.9203696 5.260448 16.124292 8.743348 -0.7818725 12.797525 -0.7463224 5.7161646 -0.84610045 -10.20213 -3.140646 -5.0049644 -11.099431 4.014539 1.2043041 2.7332678 -4.3381357 5.0340047 12.730495 5.252212 9.580222 6.6454525 5.9006677 -7.9221225 -0.8861247 -0.057524517 -2.807445 -5.949109 0.9329428 -11.873523 0.6248442 14.79775 4.162619 2.4006548 3.4497974 -1.2654293 7.453943 -9.160518 3.2883003 0.24990511 -7.0946164 3.057724 -2.5640416 3.5273645 -6.13672 10.04432 4.9642615 3.3395605 -5.456777 -1.2649597 1.3956381 9.635092 2.234586 -0.55235815 3.1220205 3.1045969 14.360058 -9.070079 2.1603727 3.285849 8.902832 -3.8004239 -3.8461776 0.008557573 3.7494888 0.48235124 4.64238 4.6769094 7.380999 3.4377108 -7.4047484 -2.4005265 -11.211656 4.2450194 0.10081587 -0.16776383 6.4486365 10.154448 -7.2054033 0.19639319 -11.875572 -4.489575 2.4028468 3.6715002 -9.228942 5.8628335 8.9374895 9.408066 17.754755 0.72017473 -2.387956 0.55660963 10.351554 -22.213999 12.871807 17.615437 -3.5551398 13.23102 11.9562235 -7.223318 -7.010762 5.605109 12.143898 -3.7293837 6.1869736 0.5781582 15.935005 5.6352496 -4.28316 -0.2789188 2.0629618 5.8728313 13.2884245 -18.9634 -3.2858715 15.041081 -10.29228 0.22480401 1.7105058 -0.088704854 -13.2648 0.7735735 -2.5695016 3.6466584 3.5466685 12.619722 18.442257 -4.0711884 -13.281229 6.201214 -4.4873915 -7.119375 10.681833 -0.8608239 6.343304 10.671126 -7.9078903 7.8709474 3.997694 10.32422 0.09413226 2.2549853 -1.9195948 0.8665469 16.600965 5.3447647 -6.207677 -8.39093 -0.57601166 3.226769 -6.1160107 -0.002995626 7.44155 2.458511 -2.2586052 -1.0221052 6.385084 7.7031493 2.457258 15.9942045 1.2854491 -1.3808688 0.61201847 4.811489 7.9297934 5.0118666 3.7168148 2.7018924 -4.630228 0.58056605 5.3287196 3.490771 5.6796064 -4.2655644 0.815379 -3.3298664 4.2627606 1.330239 -5.4381266 1.2961143 6.1130033 -10.197271 1.1758935 -3.1873662 0.40521657 -5.281988 11.746822 -4.0685883 -5.765507 9.448142 -7.48605 6.374799 -19.439512 3.198399 -8.584304 -1.1382396 -6.2150745 5.3662357 5.5542884 4.5165706 -2.4528391 -6.649711 3.7919862 -0.25546148 14.744806 -3.993981 -9.191336 -5.762031 -1.151889 -1.2983521 2.782735 -4.610215 3.7705994 5.02369 -2.329947 0.636153 -3.1991675 13.391277 9.892603 1.032987 -0.9009066 0.5438164 5.417072 -5.3059564 9.972151 -6.8561296 -8.930516 -5.1692653 5.239133 -5.6158996 -1.5218701 -4.8707476 6.0597024 0.6368746 5.2849097 -4.4214616 10.146772 -4.6777368 -5.172507 -0.905446 1.8787787 0.7408086 2.3899903 17.279808 -0.99939364 -4.0581384 9.026275 -3.7233644 -4.925092 3.6815817 -6.5142903 0.8988435 10.148387 6.6282625 2.5061538 -7.534647 7.5922456 7.1508317 8.114644 2.3402522 7.4580235 -3.1440725 6.373586 -4.1087966 0.9946083 2.1813083 2.4763412 4.5528073	2-arachidonoyl-sn-glycero-3-phosphate(2-) is a 2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It has a role as a mammalian metabolite. It derives from an arachidonate. It is a conjugate base of a 2-arachidonoyl-sn-glycero-3-phosphate.
49852406	-2.8866673 5.545604 2.7113607 -0.35188913 0.7757125 -20.124226 1.6963737 0.9811241 10.931075 4.9435277 2.1302295 -5.9049897 -8.494686 5.678643 5.717839 -4.3337245 3.0264578 -7.9183717 -22.740582 10.673345 -7.39715 -14.252617 -10.075957 -5.4447613 -7.464745 1.0530187 2.5106003 6.332022 -1.1353728 -5.6033697 0.5799522 -2.5856726 2.2173429 9.29705 14.002627 1.3365042 -5.50737 10.087485 1.8123671 -0.8511517 -9.283303 4.2187977 -0.6122935 2.4354715 -4.332996 0.34261328 1.3276206 4.680779 -2.842589 19.27858 7.301943 -1.9730896 10.611103 3.6799874 12.561139 0.918333 -5.144182 8.809512 -4.2191195 -2.9912837 5.6172285 -6.1289372 0.5493346 3.910174 -7.647856 0.75978684 5.181986 3.7200816 0.18254863 -6.28946 2.3212023 2.5407133 -8.9685135 3.2831316 -1.0403318 -6.841858 -16.96554 11.17614 1.4777639 4.034161 -7.4369955 -7.833547 -5.947171 3.0530465 4.179632 -2.5595858 5.967387 3.746305 8.165783 -2.0944328 -1.1679399 0.0707648 -1.9177432 4.595791 -2.2840662 -3.1029284 11.4263 0.6641929 -0.538276 -2.1977897 6.1271214 0.14902925 -13.835217 0.3926325 7.5989704 2.908028 -1.8284705 -0.6848205 2.401342 4.573267 -10.416569 5.140153 3.5062501 -2.3154423 13.187583 -6.886304 -2.9124246 5.0408287 8.226601 9.629781 9.973337 1.9710791 -11.293825 -5.89489 7.2700706 -16.881714 16.058266 6.7003856 -9.893266 8.000223 0.92423713 3.3245947 -10.746579 15.293149 17.913801 3.430064 7.2218046 -3.958539 14.290161 12.513588 -7.5465016 -0.24467799 2.6222646 3.2687685 21.639189 -6.1833153 -7.447277 15.365438 -10.100294 0.7912277 8.732587 2.0302618 -7.191749 1.5959294 1.0495679 5.2596173 16.009653 7.670659 17.299004 -3.0434618 -16.345749 0.96263313 -9.663438 0.8909079 5.4093175 -3.9045615 24.258417 6.710562 -11.567715 -0.51317596 9.237677 10.805914 8.524039 -1.906436 -2.9973032 1.1314149 14.232305 13.489941 -2.1946785 -1.952862 -9.005883 5.042732 -9.599381 0.39954552 1.328127 -1.5401742 2.589995 -6.3235416 3.5111606 -0.37566167 7.4456396 6.529847 3.7504601 6.841972 -0.15992962 4.755379 3.326772 1.6698614 1.0673869 1.3882536 -1.7630062 -4.6997237 6.6981654 13.078118 5.434529 0.533331 -1.5816994 0.45911056 0.51856273 8.559278 0.15833007 -2.3600154 -7.3483386 -2.3649907 -3.817894 7.237479 -1.9150189 -1.4197373 3.3272479 -5.2766433 -3.0872529 -0.4083254 -3.1905775 8.917611 -3.511372 -9.693439 -7.8744164 3.8581543 4.2278666 4.7024374 0.06850575 4.500986 2.1858535 2.2359042 -1.9030794 1.1779372 10.329484 -0.9739508 -13.290525 -6.0707207 -2.1929839 -1.9818195 -0.896223 -2.3020775 6.562166 2.5913315 4.0483003 -7.2364445 -3.199513 -2.1345506 2.6560297 4.220189 -4.3453116 5.004802 3.3964467 7.2294674 0.02153714 -13.331644 -5.1617813 2.5211136 -4.699923 -6.279525 3.1462705 -0.615263 1.7031643 -4.6918945 5.668962 6.447074 8.468179 -0.062371574 1.3457831 -0.4317058 1.8848525 3.8959305 15.22599 11.819574 -0.5289813 -6.666834 8.167175 4.7925463 -1.4858146 -3.233916 0.6640277 2.0180097 11.448963 -9.849881 -2.6750689 -3.950234 12.425428 3.7973092 7.952197 -6.9461064 16.729488 -2.2076585 3.5966618 -13.824496 -3.1870608 -2.8958688 9.198759 4.4553704	2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose is an organosulfate oxoanion that is the conjugate base of 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose, arising from deprotonation of the sulfate OH group It is a conjugate base of a 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose.
138388136	-3.9033957 9.727377 -2.6743884 -5.6296906 2.5065367 -15.480914 -9.531954 3.2501254 0.054092795 0.9498717 5.8523955 -7.97501 -2.7668278 8.793142 5.698825 -0.54666895 5.100503 -1.1533861 -20.428314 10.121048 -9.406152 -9.0311 -2.5150917 -10.909713 -1.8492873 -0.34599757 -1.728959 9.956892 -2.0513117 -7.747679 -0.9233031 -1.1746689 6.9712567 8.581363 5.746143 7.768941 1.4827647 6.3721867 1.8880082 0.7556439 -8.475617 3.7916 1.7160268 -6.120002 -3.1817238 -5.182633 8.7382965 -5.1161165 -1.5995594 11.058048 10.509214 0.2515283 8.765843 4.4485674 4.552167 1.4735982 -5.989897 -2.11108 -7.776275 -0.14880735 0.06878869 -1.4763445 -0.7989179 4.572418 -5.1024623 3.8472877 1.7683841 3.9577456 -2.6193786 2.669327 1.9393846 6.4393477 -6.769085 1.6509839 -3.740024 -3.4970574 -11.017513 10.295458 9.055492 11.919685 -1.6056114 -7.4433427 0.09376393 1.7945408 0.5825925 -3.6930351 1.2572021 -0.95381856 11.272466 -4.2264447 -3.89923 -8.8561325 -1.7220476 4.568499 0.29124278 -0.07581012 1.3931795 0.62194926 -8.095628 -1.3376024 1.7799275 -5.5079417 -11.328857 -3.7850342 8.852483 2.5267575 -2.0332384 -6.165209 0.40783656 5.596416 -6.1706305 -4.8115025 -3.8097005 -4.2313924 10.9947405 -8.756598 4.0456696 6.0881014 4.2819147 8.138834 5.4644537 -3.8849847 -8.924374 -3.7592876 11.949177 -12.19818 14.340929 8.552972 -5.6556153 2.8465447 5.9908834 0.7905519 -14.676455 10.834323 16.419758 6.8815174 -2.0446594 -7.8138547 8.282673 11.277344 -2.7455053 -1.8863727 -0.34733766 4.2165456 17.100576 -13.200632 -6.5515227 8.262118 -12.262989 2.1180136 14.2624 -4.856016 -14.413476 3.0573146 -0.9380059 0.3348932 12.006931 1.1369779 5.5501275 -11.376953 -7.9332266 -1.1623989 -8.702205 -2.1415622 7.742343 -6.7554975 24.440233 8.487277 -8.313803 -4.6883965 0.7649696 1.3744076 11.437279 -2.9045105 4.0502815 -5.7744575 8.022319 1.9499323 -7.3951693 -0.069400966 5.4478827 -0.30755845 -10.5259495 -2.1634023 5.8406944 -0.16251913 -9.434252 1.9098985 -2.4249773 -0.88151354 14.008605 -0.7898105 1.2566681 -0.42377347 -7.0834856 -2.3107138 4.984527 -1.9373101 -0.38867086 -2.350572 1.7499857 -12.390357 4.469758 8.379756 1.2547184 2.9534936 -1.2152871 -1.0753928 8.283513 5.32878 -3.0217645 8.987826 1.8049638 1.5727128 6.974417 5.4329524 -4.87498 1.699986 -0.7960684 -4.6968956 3.5630567 -12.346071 -10.086074 -0.57856876 -8.945866 -1.1434898 5.6855373 -5.4900346 4.599665 -3.732058 1.957159 12.796423 3.609282 -3.2838876 -4.2623262 2.1660788 2.0543966 0.14030474 -4.2973504 -0.55343175 -0.7709672 -8.242191 -5.986782 2.3531907 0.4448133 -4.2909136 8.241481 -1.4702208 -7.608893 -0.32776147 5.0894675 7.5403686 3.2894692 -0.52657676 -4.758405 2.628382 7.130079 -8.875541 0.4913881 -6.5806217 -4.6984105 -3.9324536 -5.979213 5.450632 -8.830589 -3.1682096 -0.07521021 3.0741506 4.228717 4.518139 3.644329 -3.09207 3.6282716 12.10194 18.213886 -3.695399 2.9988685 4.4844313 0.0974271 2.3323138 -10.956698 -10.808802 -2.7128308 9.202803 5.1932454 -4.870318 3.3509302 -4.37309 8.931963 -1.9631721 4.640149 -0.42306274 11.665348 -6.4278207 4.5361304 -8.984702 2.4874191 1.005399 2.5314126 6.2543764	Boscalid Glc ac a and b is a member of biphenyls, a member of monochlorobenzenes and a pyridinecarboxamide. It derives from a boscalid.
6337058	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Boron-10 atom is a stable isotope of boron with relative atomic mass 10.0129370, 19.9 atom percent natural abundance and nuclear spin 3+.
6615809	-4.0940356 7.660045 1.2203572 -2.1045294 8.5881815 -8.2455 -7.292683 5.04144 -7.2246957 5.123236 4.1677036 -5.416899 5.350121 7.478506 7.262661 -4.6901283 3.5214834 2.6989126 -11.621378 8.089815 -8.707987 -3.5377629 -4.3639545 -14.495167 -0.58764344 5.321718 2.717844 12.155644 -6.914683 -5.9693465 -6.608764 -3.768706 2.632547 4.9080863 1.8276846 6.424761 0.46520567 10.42108 -3.3759239 5.6033025 -2.430338 -3.6581974 3.9159858 -1.0749086 -7.1734257 -4.1534834 8.976646 -2.0754745 -2.1966434 6.0785284 6.556122 2.6928213 6.057028 5.207968 -0.7061093 -7.64617 0.21361145 -5.2030263 -4.9276133 -2.9402037 -4.431396 -0.81896645 1.9184371 4.689818 -0.9178325 1.6261219 -4.8681555 0.92913896 -3.1667612 1.2263542 -0.16473189 5.0405226 -2.4766092 0.5258226 -1.0329012 -0.51967347 -5.377761 5.049068 4.8706746 9.622941 -0.08091882 -1.2648408 0.1284393 3.4468164 -3.8875315 -0.49925035 2.3269367 -2.8455718 8.238953 -2.3284955 -1.9874356 0.40382355 0.9161629 3.3960624 0.3825302 -1.2566527 -2.779243 -1.295985 -8.043999 3.1468632 -4.511175 2.1019309 -6.2296495 -2.321227 3.3746002 0.24533375 5.5160666 -5.711191 2.4279103 6.9629707 -2.5613296 -8.4372635 -9.834132 -1.531266 7.2827973 -7.846506 7.0850067 0.5199311 0.8304864 13.549724 4.789 0.287628 -9.086487 0.22666056 10.165319 -11.6492605 7.41213 4.4121923 2.4366198 7.818373 14.311078 -3.8457515 -7.8974867 5.588578 9.662717 2.1018217 -5.212171 -7.452183 6.199914 12.303368 -5.636249 0.22090949 2.6944594 9.937942 14.759968 -9.658502 -2.098423 4.8748837 -12.900935 6.081206 11.017615 -2.2883472 -13.408123 2.899704 -5.344527 -1.3134929 6.2821927 1.551213 6.4398203 -12.604488 -4.485895 1.8045801 -5.3638277 -10.316406 10.294127 -5.8851886 7.4634347 6.685936 -4.2362556 -1.9692028 -5.8323307 -0.7744361 5.453638 -2.8063962 5.4260035 -6.0816965 7.992306 2.087975 -11.068969 -8.255542 15.42488 -2.4914522 -3.902587 -2.2773268 10.6442175 2.2265065 -8.312 1.7838733 0.08277729 1.7989498 13.044952 1.9565483 -3.4682624 -2.9718454 -9.951853 1.4667265 3.5078688 1.1441947 0.8101609 -4.621475 -1.0210006 -17.12475 5.5195127 3.8659523 -2.9798667 0.4360006 1.5622668 -0.91867137 8.014018 3.8237376 -3.868196 10.844331 3.7313867 -4.086873 9.116782 1.9992824 -8.160642 2.343646 -1.0773342 -4.134195 2.1158798 -3.38763 -7.1444173 -1.4104788 -15.141464 1.017486 3.0254498 -2.743875 3.2357378 -2.6740587 -1.528529 7.4009876 0.28078908 -4.941905 -1.6719465 0.40353173 3.9838896 1.0030233 3.8485336 1.7511067 5.4006715 -4.823289 -2.224137 -3.1387057 1.5348392 -3.9851732 6.871279 -2.9907708 -5.1417174 6.861788 7.6293 6.2814426 3.4936533 -1.305975 -9.488277 -2.172764 8.738558 -12.54951 0.0868378 -8.775084 2.0966513 -6.0244474 -10.662824 0.3687154 -4.626401 -0.30934238 5.2515335 2.5795958 6.3591447 1.9358594 0.90950704 -1.0230618 5.3876333 13.260253 14.441917 -4.1058617 3.9290051 2.1254191 0.4311822 -5.182444 -5.8445888 -11.307486 -9.432967 6.500043 8.773327 -3.7071376 6.2440314 1.0393385 9.345359 -3.3824325 8.104694 3.9260077 7.5497446 -2.4272115 4.504007 -3.9175837 2.571158 0.6463291 3.8195596 4.4582324	N,N'-[disulfanediyldi(ethane-2,1-diyl)]bis[2-(1H-indol-3-yl)ethan-1-amine] is an organic disulfide composed of two molecules of 2-{[2-(1H-indol-3-yl)ethyl]amino}ethane-1-thiol linked together via a disulfide bond. It is a glucose-6-phosphate dehydrogenase (G6PD) activator which reduces oxidative stress in cells and zebrafish. It is an organic disulfide, a member of indoles and a secondary amino compound.
14029492	-0.5412663 5.4010124 2.1760378 -0.2735111 -0.4280909 -14.263747 0.54043615 -0.88463265 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451546 4.833053 -5.8650856 -17.758335 8.219984 -4.079647 -10.964177 -8.237729 -3.465413 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396224 -0.99299157 3.036323 6.6943026 13.325782 -0.776576 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952366 2.3502762 -0.67497087 1.514681 -1.569937 0.10014412 0.39666212 4.5018044 -1.9016187 15.414293 5.071224 -2.9604726 7.086114 0.22778575 10.022839 1.1750827 -3.0089846 7.7778287 -2.6367712 -1.1115575 3.4116178 -6.3571534 0.16432613 4.996045 -3.8729382 -1.7793303 2.9170115 3.8652372 -1.1532451 -6.938502 0.27618188 3.2820728 -5.7455096 3.303668 1.6769507 -5.155011 -11.56183 9.177495 0.1484696 0.98677635 -5.850927 -5.845757 -3.231464 1.7705348 2.8349092 -1.703927 6.7229395 1.0605915 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.7975676 1.1505303 -1.816019 -3.2019174 5.7278867 1.83897 -0.18520994 -3.355231 6.666837 -1.0396098 -9.955623 -0.81235784 9.087671 3.4371717 -0.9154455 1.899776 1.2058557 2.5961125 -5.328588 4.3205767 4.4402514 -1.5886643 12.001198 -7.6564336 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976236 4.213074 -14.001407 10.092952 6.27787 -10.238258 5.289136 -1.43984 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946517 10.015042 -5.330738 0.603624 3.3390121 2.511063 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.2646976 2.156281 -0.113364704 4.6722903 13.991565 6.6309323 13.311275 -3.6966124 -12.929308 0.52246 -5.616837 -0.45595402 3.0260868 -1.6807263 20.49783 5.0868125 -7.162913 -1.3658766 5.88959 8.266325 5.833495 -2.1897254 -2.2215676 1.3541539 8.050972 7.976347 -2.394207 0.445884 -8.412935 1.226981 -8.281725 -0.041509658 0.9733369 -2.6934462 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.9580411 4.8742566 0.2977134 6.3661575 1.5044873 1.233397 1.5821555 1.157604 1.4895544 0.009336978 4.2301254 9.445969 4.5205545 -0.32026297 -1.6298763 0.15865266 0.031869024 6.067811 2.2066548 -1.6321406 -6.270909 -2.5663922 -4.0241346 6.2205186 -0.28914213 0.018240176 2.7114754 -5.6156077 -1.0715355 -2.6662426 -0.511101 7.28597 -2.2033134 -7.75846 -6.5513763 1.8627273 3.6862774 1.290481 1.3951467 1.3100618 2.691945 3.1052017 -2.3676856 0.5914937 7.776645 0.33174098 -9.196284 -4.401871 -3.6738207 -2.2958233 -1.8177825 0.24722157 6.9155107 2.0941484 1.0049824 -4.1320863 -1.8529091 -2.3237858 2.4284022 2.312421 -5.580207 4.798779 5.1460443 6.4511976 0.41060445 -11.204771 -4.998458 3.531617 -6.3629084 -4.0652924 2.0251517 0.02151284 0.7446605 -3.2730854 5.1521344 2.7190123 6.5477266 0.13080624 0.99793035 0.59404755 -0.19151598 0.29277384 11.654605 10.529102 0.020474106 -5.2062483 3.932445 4.801191 1.0244029 -3.1845365 1.3031197 0.34256083 6.616689 -7.3927703 -5.40241 -4.20241 8.561611 2.9970422 1.8615708 -4.7428527 13.6336775 -0.8220173 2.6260965 -11.273514 -0.8736185 -3.7975338 5.5342727 2.7394557	Beta-D-Xylp-(1->4)-D-Glcp is a glycosylglucose consisting of beta-D-xylopyranose and D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-glucopyranose and a beta-D-xylose.
71728383	7.649323 13.534349 7.0576873 -14.096097 1.3594084 -13.531013 -6.767249 11.391176 -8.856389 9.264017 17.00882 -13.330757 4.7465715 -5.5866203 -2.9950953 -9.327375 -0.8982601 12.50845 -19.27328 0.33918366 -12.0062 -7.677897 -2.0499675 -22.926462 -8.042357 12.859319 1.5496582 18.382507 -11.744596 -13.392281 0.22952747 -12.000037 -4.5309253 11.473454 18.109116 11.137219 -6.4129066 24.535946 -2.4338603 13.301632 -5.0787373 -16.560501 -3.0247116 -8.031644 -19.491207 3.0428693 -1.7058468 6.251955 -4.6462073 9.936309 19.306547 6.896675 13.277726 11.23342 11.048985 -14.341307 2.227294 -3.148223 -3.211852 -6.7957945 -1.4944835 -19.214853 2.0069573 23.674929 7.878094 3.2170084 2.8637881 -4.4000187 12.231055 -5.367268 1.5413214 0.3040845 -12.228034 8.992061 -6.13737 2.7804804 -7.791929 12.049982 4.3447986 6.308372 -12.224339 -4.228001 0.44528073 12.901737 3.5515292 -1.5963815 7.6677547 9.692873 21.818094 -11.268072 3.9543471 10.493392 11.954113 -2.9618335 -4.4554687 -0.5219209 7.065588 -1.7324097 10.421045 10.748348 11.6038065 8.538427 -11.049829 -3.0815773 -18.348373 6.4361715 3.4640598 -2.4439538 6.877986 17.879257 -9.35898 4.73387 -18.31416 -2.568391 4.458974 2.5510619 -6.47052 5.9052386 14.258209 15.7472515 25.213114 3.6726494 -11.315724 -1.6570812 10.653787 -32.49685 18.519892 25.720758 1.4932922 15.746498 22.386839 -11.938893 -10.346078 9.615183 16.481062 -4.2226033 8.771341 4.545342 27.498804 2.9329717 -10.506729 0.14436659 0.7816359 10.963294 23.189613 -30.304337 -5.543313 23.22323 -17.218956 2.0785286 4.828035 2.3011668 -17.97369 2.4826212 -6.464337 7.0246997 11.94794 21.616377 29.397028 -3.5679035 -23.045126 6.79713 -10.891354 -15.033742 15.322812 -3.2534263 13.089858 17.690624 -14.511204 15.150192 9.717054 17.968254 -1.9011991 1.2729993 -4.3812656 -2.522777 28.562178 9.862145 -17.655415 -23.242245 4.1108837 4.426204 -10.065185 2.275501 12.673155 7.336358 -4.5176706 1.6528105 10.349786 15.666573 5.2102637 28.770954 -2.531047 -3.0092018 -3.0778003 3.4285839 5.665074 11.767527 7.431156 3.6405668 -15.812352 -1.0290496 7.634819 8.572522 4.8440027 -10.345885 2.9350648 -0.23245054 3.257308 4.6778316 -9.592162 -1.9408472 8.222678 -16.478527 0.6445395 -2.3311133 -10.2675 -4.7824516 20.868511 -5.022315 -6.656068 13.851871 -11.879888 9.983505 -35.34743 3.4466581 -11.055698 -0.06671283 -12.466759 12.961014 3.258035 7.8108683 -9.852447 -11.429261 5.2819195 0.40948287 24.667604 -2.916098 -9.6242485 -1.3867835 0.47399366 -3.0594988 5.1816907 -7.543915 7.0432224 4.5064206 1.4594588 -1.5309768 -7.5976424 17.664742 13.361071 -0.58137035 -1.2887083 2.7384408 3.858494 -4.7980375 13.573657 -17.585348 -10.279378 -7.5839305 6.2669272 -11.043376 -0.14382243 -9.022908 12.758595 0.22370937 2.9379122 -8.918806 16.92905 -8.134113 -9.857377 -4.2933974 5.680787 4.1353803 6.253479 23.725555 -5.0385237 -10.214212 12.243765 -7.240589 -7.916271 -0.82805526 -10.440336 -3.959841 18.5136 8.251777 3.627737 -6.8952065 12.868329 9.785321 19.249046 5.397717 12.751802 -4.4330077 9.201714 -11.663553 5.634175 1.0979924 8.276539 10.33367	1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine(1-) is a phosphatidylserine 34:2 that is the conjugate base of 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine.
70788976	-11.837029 28.460793 14.376165 -5.446218 -1.7009084 -75.18128 8.558213 -1.1085167 42.679787 17.293734 2.1922154 -18.503792 -33.517124 18.259237 17.500643 -9.236075 20.435793 -32.885498 -88.365746 43.922848 -22.726768 -61.911278 -44.302547 -20.932606 -31.698097 9.201209 14.481567 25.745483 5.134243 -26.630754 10.644829 -12.210033 9.809506 35.20404 61.30352 4.218588 -19.75328 40.848312 8.163732 2.0727384 -40.766796 19.731712 -3.2656302 2.6211174 -14.114539 -0.49499884 -3.7633476 28.252514 -8.9123125 78.23009 31.222538 -11.376801 38.430958 10.823286 57.329872 1.6589248 -11.586979 41.580135 -13.839554 -10.194268 21.094463 -29.011967 7.24623 25.679295 -26.527052 0.3323899 22.37198 13.656586 -0.7892157 -26.700497 3.587339 18.15533 -44.59793 14.528264 -1.2635244 -22.989891 -64.97075 41.19518 -0.2702522 11.551748 -40.43538 -29.697962 -20.854673 13.261569 24.20564 -13.762091 33.252552 11.974555 34.62899 -10.696959 -5.1231227 -0.5899526 -0.77123797 18.792244 -8.640527 -11.681626 34.458347 8.460912 -3.467854 -14.989358 39.057266 -4.092443 -53.85123 -6.1505504 31.674965 12.231057 -10.079193 4.630677 5.8003635 24.308702 -28.894417 20.018719 9.53412 -5.9536514 56.204403 -35.780334 -16.989382 23.037209 39.351234 31.358805 32.261528 13.735348 -43.32148 -14.398536 29.469812 -72.2146 62.57522 35.742085 -45.422657 32.62243 1.3500557 20.920393 -54.361317 64.79846 81.43949 13.398581 16.019136 -12.390952 67.67043 51.581253 -29.16152 -2.873618 11.574872 20.623898 83.68231 -37.730206 -28.299774 63.509186 -45.60232 6.9829893 27.838436 18.130812 -40.465633 16.989304 4.9733877 20.653795 70.79882 40.93417 76.423004 -17.43779 -72.139824 0.21798836 -36.54941 -3.4004314 21.014608 -11.795693 104.519455 29.659843 -45.617516 1.6717032 29.677114 42.174892 34.44623 -9.243565 -13.723069 1.6038694 58.96366 55.018726 -14.864362 -10.873338 -38.283882 6.2074294 -39.645035 5.8573995 6.570863 -9.859491 7.612603 -27.314156 16.09864 -1.5287328 28.877846 21.624811 12.247509 21.716341 5.0584717 27.973051 11.789132 5.363262 10.075572 8.35388 -0.31135276 -4.968202 21.442667 51.120667 20.311218 -4.8517003 -4.0875416 0.34538317 -0.76121354 29.46107 11.09313 -10.575499 -26.88497 -13.152593 -15.905813 32.904846 -12.253062 -2.4095945 21.804514 -19.281673 -6.189182 2.267952 -7.170842 38.650036 -21.480398 -33.295113 -36.626766 17.823814 11.795764 23.790678 -0.10512118 10.625872 6.9254436 2.2394943 -4.5095 4.8720527 38.408943 -2.1741574 -55.334686 -27.509245 -7.94995 -2.1595807 -1.3439109 -11.944662 32.306973 5.985156 4.585062 -26.164305 -13.049637 -6.0660787 16.843822 13.698615 -22.240183 22.724174 20.982855 29.562733 2.853284 -53.56421 -22.506998 13.252938 -24.47897 -26.77229 9.165821 -5.9445105 8.2254505 -15.114762 26.853256 22.76841 41.26404 -13.131823 5.13405 3.6390278 4.081676 5.6715164 58.13766 52.838017 -9.190638 -26.066738 27.23417 25.27266 -1.5536375 -6.7279096 10.858442 3.049731 38.486736 -34.201508 -22.286167 -11.708914 46.078144 10.929471 26.12331 -28.4527 69.32595 -9.606934 14.857855 -62.57299 -12.315741 -14.572837 34.18836 17.957409	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino nonasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->6) an N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-alpha-D-mannosyl branch. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.
26255	-0.3300557 0.8501873 -1.192999 1.3455088 -0.37426347 0.90426016 -1.5587094 -0.6007236 -0.58987075 0.90992653 1.321656 0.11473324 -0.647995 1.8226036 -0.88427496 0.015569806 1.981466 -1.701998 -1.9988762 2.4319975 -3.4353027 -0.114352 0.16199034 -0.19634223 -2.3897364 0.42081314 0.06759474 0.08109463 2.136119 -0.6290514 -1.760933 1.3069357 1.1748714 2.772719 -0.15859443 -0.5612752 3.5056846 -0.24880818 -0.26626572 -1.3190843 -1.340688 -0.3654193 0.8473127 -0.7248727 -1.9261303 -0.22635548 1.1557256 -1.6423675 -0.29238033 -1.3855357 1.5975194 1.734868 0.561447 -0.15569445 -0.39072168 2.3546586 0.86039484 -1.8874588 -0.51547 -0.80811673 2.0160282 0.42248577 0.25339794 0.021834552 -0.08571127 0.85110605 0.82351434 -0.23154837 1.3375974 0.7208346 -1.3961463 1.9315333 -0.45842737 -0.095368885 -1.2273268 -1.114168 1.6163745 0.43160856 1.6195526 -0.77350366 1.8775578 -0.35743055 -0.14337179 -0.0051980913 1.028352 -2.0640507 0.6166854 0.5106032 2.621685 -0.081165835 -2.416695 -3.3667436 1.2567322 -0.5941181 -0.62742317 0.5111442 2.0647717 -1.235229 -1.279564 1.4312924 2.1223934 -0.3882045 1.1275053 -0.49752596 -0.91901207 1.4207165 0.51811135 2.287118 -0.42766362 1.913066 -1.2860005 1.0681602 0.7145719 -0.6215624 -1.6466035 -0.9776564 -2.2137442 0.17217591 0.40238926 -0.06895925 1.1682191 -1.8087491 -1.5522203 -0.13554642 -0.93041426 -0.72506523 1.4257014 1.3314565 0.39601415 1.132716 1.8182855 -1.3747902 -2.9479868 0.60483927 2.528397 1.3552818 0.5352697 -1.313745 0.19440907 -0.5791073 0.48661172 2.3605237 1.6765094 2.171893 1.7695086 -2.967701 -1.9181608 1.5527039 -0.43304998 0.29919922 -0.43247348 -2.4746518 -0.016915552 1.9244797 -1.4770311 -0.4953305 1.9875536 2.2386043 -0.864071 -0.85917014 0.91248786 -0.5848842 0.20664012 1.2667694 -1.4603481 -1.7671745 2.9452438 -1.1239096 -0.8737263 0.41796556 -1.0586979 -0.9323251 2.7368438 0.5392257 2.4356804 -2.3431478 2.5074291 -0.6806828 0.019240439 1.0692141 1.8623068 1.4755036 -0.36880702 -0.8852515 2.0449572 0.8419325 -3.1967492 1.065497 2.0674367 0.9908246 3.5818663 1.5424299 -0.28667846 -2.9495316 1.0724188 -0.93880004 1.6948429 -0.6392871 -0.5013176 2.1631594 1.1210084 0.71422356 0.5132303 0.2682795 -0.6456362 -0.13985074 -1.6859815 -0.6926666 1.1145406 0.9006122 -0.7362726 2.021233 1.4281862 1.480527 3.2866087 1.0916057 -2.0058756 2.3505793 -2.4931622 0.4151585 2.1446624 -2.2141905 -0.6807433 -2.0823693 -1.559638 -0.9628123 -0.3235011 0.11724819 1.6616445 0.5487594 2.0142355 4.115462 0.84355146 -0.8146393 0.55789554 1.1066225 -1.6794231 2.1643326 0.64681447 -0.8569373 0.52124023 -0.675383 -1.4002357 3.1595676 -1.0743802 -0.6380676 1.8417737 1.1337659 -3.2415001 -1.1454195 0.25056496 1.8633375 3.7796803 1.0018177 -1.8668852 1.0253469 0.7237613 -1.2742456 0.93695897 -1.0260624 -1.66898 0.9719244 -0.98896366 0.65119505 -1.3199489 -1.8853315 0.83790606 -0.58353025 0.73764384 -0.7814188 0.96854925 0.68000257 1.0153228 0.20091254 3.568419 -1.9389992 0.34320492 0.6616253 -0.45613453 -1.2941008 -1.6614519 0.7402825 -2.5151563 1.5168532 1.4289557 -0.20104355 -1.8335145 -0.9984874 -0.92404294 1.403773 1.6584959 0.23693992 1.6129004 -0.37360445 1.1087356 -2.1023192 0.20821661 2.8508544 0.9423594 1.0251576	Tetrafluoroborate(1-) is a boron fluoride. It is a conjugate base of a tetrafluoroboric acid. It derives from a hydride of a borohydride.
172198	-0.8885034 16.138254 -2.4158583 -24.407234 0.26945865 -29.96289 -13.45417 8.963573 -18.05682 5.516567 16.819033 -26.555532 4.3470526 -0.6874263 -0.6608384 -11.151733 1.1157796 -0.16306242 -25.001894 14.852655 -24.170626 -9.595034 -9.454229 -21.935387 -8.707195 4.0233684 9.274418 17.945206 -14.089165 -18.426886 1.3570735 -8.705596 1.3611612 16.272882 7.3641953 9.909445 -0.0812172 8.907875 2.835827 21.512177 -11.018752 -0.5212898 -2.1420195 -2.9196758 -25.688612 -6.7737546 7.423867 0.9238738 -8.475324 17.424273 18.59659 8.720318 1.02338 12.011524 9.380661 -2.315821 7.009255 -0.27887946 -9.134419 -6.127042 -2.285045 -12.230421 16.033516 12.815274 -14.62235 13.028513 10.62179 7.8495045 -0.9745254 4.955554 0.42385536 18.066246 -21.166138 -1.2416462 -10.462055 -1.6543937 -14.930485 2.8779502 7.603642 25.757214 -18.092197 -12.483964 -8.381141 19.445198 11.084782 -12.425763 6.10935 8.1000595 23.450033 -2.2146559 -3.1305256 -4.7950916 -8.238568 11.691332 -3.9657795 6.9533234 -1.9024923 -0.73514795 -19.311237 4.9543676 4.4036093 1.0923142 -16.874414 -13.684773 7.47085 -9.642039 -6.124723 -5.531275 -4.0529466 18.438648 -16.162754 -17.104961 -17.838305 4.8389053 12.605189 -11.744562 12.09187 15.046606 9.916171 18.685364 6.7426996 -3.3579655 -16.767746 -0.8644554 19.968006 -23.388124 29.764378 31.919075 4.0260334 6.304042 32.171955 3.6814811 -23.383242 19.764402 20.299353 -4.022845 -7.87976 -7.662179 30.213537 3.2224307 -4.867187 -9.474888 7.522135 18.761322 29.879848 -30.849329 -4.710338 14.097497 -22.925043 1.3950185 13.045211 -4.8281426 -20.587866 5.410062 -4.0476065 -2.4587498 18.111933 9.604315 18.140888 -15.397005 -22.93813 0.26184836 -13.70432 -20.242655 8.813605 -22.624264 38.37384 11.072493 -11.567154 -4.0476794 -12.815875 11.611992 12.275719 2.629517 0.7082641 -13.92473 29.18539 23.441595 -32.197006 -32.573532 23.430435 -4.345031 -16.23496 7.198597 21.933247 6.6287513 -13.175698 5.951185 7.944513 17.308084 31.794857 15.224149 6.7579484 -16.087307 -13.969353 0.9200145 10.404345 5.973523 4.8460937 -6.712799 -6.543711 -21.692486 6.4253855 13.3071995 -2.1523232 -1.9743524 15.974917 9.944655 18.347097 17.560785 5.68594 7.1405644 5.7065387 0.4804272 12.120044 12.726637 -20.256332 0.664396 6.7957377 -0.42123058 5.9001245 -6.456587 -16.922958 1.6792288 -29.093517 3.9091656 -1.1692294 -1.2279825 -18.531994 10.460932 -1.5835506 11.511244 -16.673468 -9.719147 8.339789 11.320922 8.463058 0.6572429 0.7887283 2.4919949 9.560567 -2.8539643 -5.7653623 -2.6778264 3.1315804 -13.62746 2.0093474 -1.9206749 -15.563171 9.763453 21.557137 14.103959 0.5770538 10.093281 -13.357622 6.2658195 21.13883 -13.88992 6.208385 -7.586245 1.5956824 -15.289262 -10.534047 3.513763 -2.8889298 0.99706876 4.1092567 12.437835 18.000696 -3.2095525 -6.1322727 -1.5486395 6.033473 18.208696 26.975965 -13.837447 0.7289666 6.8298388 -9.659734 -4.829108 -18.187887 -7.92669 -7.6363535 14.508955 21.142887 -5.048707 6.626929 0.9387907 10.843907 -8.851704 27.104483 -2.826901 17.324316 -13.224274 -5.1905437 -19.813248 3.1758127 -0.70011437 10.434704 10.845221	Ile(5)-angiotensin II is an angiotensin II that acts on the central nervous system (PDB entry: 1N9V). It has a role as a human metabolite. It is a tautomer of an Ile(5)-angiotensin II dizwitterion.
23667635	1.3458625 1.0363002 1.0944039 -0.30346888 -2.856445 -0.55883026 0.69332623 1.0242321 -0.027877867 2.008873 3.3922641 -0.6732137 0.643429 -0.32561213 0.9137945 -2.5978014 -1.4595342 -0.47793397 -1.4924406 0.58739835 -2.799579 -0.95131797 -2.2351394 -0.09427949 -2.081441 0.5192446 -0.9682971 0.1525422 -0.18108112 -2.1485515 -2.048627 -1.2141256 0.9825784 0.73839545 1.4998881 0.1259543 -0.15653928 -0.48151815 0.76916337 1.6034786 -1.731597 -2.0563412 0.37184596 0.036165006 0.68148124 2.2968407 1.8903284 -1.788573 -3.2632449 -2.466781 3.5384843 -1.5233076 1.9492937 2.0472689 1.554667 0.916031 -0.17248923 -0.8792253 -1.2765714 0.5687068 1.7568567 -0.6355533 -0.67512584 -0.95770043 0.46198702 0.9221597 1.5315989 0.3575237 -0.3810403 -1.8066056 0.64292324 -0.45581952 -2.1857328 -1.3819741 -1.5733899 -0.872554 -0.51586914 -0.4210302 0.9918562 -0.006855674 -0.46743697 -2.0206668 -1.558718 -0.19675845 -0.6713233 -0.9701571 0.21756339 2.0493746 0.6746506 1.0011326 0.07907885 -0.20063615 -1.088057 -0.9580732 -1.3411057 1.285433 2.7965682 -1.0390968 0.22755331 0.20510855 1.7934146 -0.7117061 -0.8896792 -0.35650903 -1.1177067 -0.75349975 0.44369856 0.22011228 0.9918072 0.5995507 -1.6111248 0.6083112 0.9116576 -0.28029808 1.3297559 2.1535742 -0.71831745 -3.3113608 0.82651705 0.25219697 2.2161632 -2.0601985 -1.8182548 0.08683401 -0.7473594 -0.7206309 0.644343 1.2538906 1.0756605 0.06946349 -0.15839124 -0.8513651 -0.78898895 -0.84087807 0.5129028 0.47295457 2.7592392 -1.1225955 1.2727144 -0.7992991 0.49286914 1.3176744 0.5165973 1.083889 1.804254 -0.3330462 -0.86361605 2.413078 2.1685047 -0.75166416 0.0912702 -0.24891591 -1.589313 -1.2672647 0.7161168 0.40088597 0.76758885 -0.30020714 -1.2683294 1.29107 0.22415839 0.92736816 -0.98058915 0.96031904 0.67844886 -3.2438345 2.203662 0.9289957 -1.4689258 1.1694534 0.8934442 -0.3252682 -0.13362235 -0.09923898 1.1354388 -0.87428343 0.9514548 0.90875816 3.0081306 -0.14701302 -0.32062337 0.66591716 -1.0124543 -1.4303856 -1.7835789 -0.20420551 -1.8196605 1.4088671 1.5225017 0.3759526 1.0394657 2.9374917 -0.18095046 0.9171544 -2.2926507 -0.010121167 1.8716583 -1.0821823 0.21435611 -0.29981843 -0.9727018 -0.6345522 1.9152769 2.7409067 0.023582011 -0.3458426 0.63793844 -0.24588367 1.54346 0.8107259 -1.6282207 1.4590588 0.39988965 0.59926236 2.001491 -1.9691255 -0.3925189 0.7058305 0.7651485 2.110274 1.8137287 -2.5892358 -0.4172325 1.3572118 -1.7171038 -1.6525888 1.6538697 -2.1927512 0.45394936 -0.69899046 0.23391746 2.0323613 1.0336596 1.3323603 1.1271029 -1.1471746 -0.29763955 -0.23893641 1.3270919 -0.30975446 1.9998221 -2.4984705 -2.1784604 0.43353885 0.43182918 0.29818842 1.5122992 1.4347839 -1.1720191 0.27053213 0.33715427 0.19573505 1.8190222 1.6054739 -0.41572097 -0.046617925 -0.040271543 -1.1895357 1.1153686 -0.76106054 1.2100688 0.63959175 0.14744097 0.5553112 -0.44021565 -0.5479889 -0.22849002 0.5315121 2.319243 1.0394505 0.44971007 1.114656 2.3181238 2.6774352 2.0593884 -0.3652215 3.5237503 0.3796541 -0.9552208 -0.14507616 0.88357925 -1.8387121 -2.674587 0.3126883 2.9423425 -1.5636452 -1.0758338 0.032687824 -0.23955464 1.7257721 4.012221 0.3008192 0.65626097 -1.7593518 0.91186786 -0.75335187 -0.85200715 1.8238903 2.5564737 -1.5472506	Sodium periodate is an inorganic sodium salt having periodate as the counterion. It has a role as an oxidising agent. It contains a periodate.
68655270	-0.47435072 9.229225 -1.0880842 -0.16844311 1.9023881 -12.034159 0.72624195 7.1565156 6.8260555 1.8906691 2.8053284 -8.017569 -2.1245432 9.347147 1.1578581 -3.5363476 4.568673 -1.0418875 -18.727188 9.437061 -6.871101 -10.522492 -9.39962 -6.310828 -6.4040313 1.5955944 1.3277435 6.499692 -2.2237406 -7.180601 -0.45771694 -0.6320639 5.009784 6.6294637 9.51201 4.095717 1.4886171 8.059957 -1.0983046 0.41831 -5.5107737 2.7332096 -1.0377914 -3.0808108 -8.2776785 0.85528535 2.7444317 1.8883127 -0.25161985 6.0711255 7.881558 -1.0181535 4.669692 5.7878704 7.183712 -3.8886614 -1.1569679 -1.3726841 -5.3963614 -3.6809812 1.535515 -3.2390604 5.0674863 5.7001095 -4.3584228 1.6235423 1.4988763 4.3734403 1.9778792 -1.1314569 2.400542 3.9037895 -7.4822373 2.9897707 -0.48129344 -1.5239059 -8.51492 7.2946963 3.058535 4.4997954 -3.7857668 -8.177718 -0.50214934 3.6317782 -1.031003 -2.1585646 6.763568 3.8652253 6.9063797 -5.0766172 -2.6039774 -0.24786572 2.786101 2.0510144 -2.3590727 -0.083115816 6.040881 -1.4706631 -0.09225464 -0.8910376 2.895585 1.666626 -12.065679 -2.229254 4.585393 -1.0343591 2.6654806 -0.57134277 1.8636665 6.485642 -5.8620343 -1.389969 -1.50155 -1.5466915 8.086062 -4.576 0.61066383 0.31557906 5.338756 7.917971 7.575462 -0.00074175745 -13.137806 -2.432071 5.24521 -9.904494 12.459688 6.5327034 -2.9628348 8.74118 6.0562735 2.1016905 -9.67043 9.476543 17.365795 1.0562685 6.6614103 -0.16669756 13.247303 11.048281 -0.40094686 -2.2125323 2.3431025 6.4208846 15.224185 -6.561067 -4.60614 12.539145 -10.093551 1.5746144 9.477935 1.1941866 -14.831969 0.282731 -2.3819695 3.5320978 13.98759 7.288014 10.34441 -5.5700493 -10.015671 -0.030311663 -12.375334 -3.2863426 4.603826 -7.5765233 18.40935 4.8689356 -7.3942623 -2.3640535 3.3950918 3.7939956 9.147663 -4.1231956 0.3639757 -1.6460578 11.080901 5.98645 0.3570598 1.839825 -1.0138116 -1.2252035 -4.993173 -0.4513 6.7988358 -2.1867015 0.5966009 -2.8138595 1.4273256 -2.2660756 8.068339 4.2396502 1.7155899 -0.5638262 -3.4646723 6.0538416 2.2906873 -0.8683015 -2.6195989 -1.078387 -3.7349265 -5.94556 5.0864162 7.506976 3.2894754 2.4147468 1.466984 -2.2110364 4.1568274 6.3786225 3.8816702 2.7258465 -2.2330663 0.60460013 1.2029521 3.5495243 -3.0927508 2.9379869 4.0301366 -4.0889482 -3.5263913 -5.118305 -4.4418116 4.4255896 -5.8947763 -6.59076 -3.740532 -1.053544 0.50961775 -2.5675347 -0.9577016 3.3450122 -1.6013685 1.6115055 -3.9530447 -0.810696 7.5170527 0.07735087 -3.3148694 -2.0464258 1.1201209 -5.143922 -5.370726 -1.0085415 6.19274 -1.9530668 2.0504727 -3.2714236 -1.7307453 -0.3277257 6.8919067 4.281971 -0.5841739 2.7183816 -0.83683115 3.9287503 2.255486 -11.49291 -3.6423292 -0.983497 -2.1539757 -5.746632 -2.1934927 1.9232339 -1.0288471 -2.2871103 4.7278585 0.42384008 2.452529 -2.3114924 1.5439663 3.1945584 3.9633257 -0.22579671 10.428349 6.551423 0.17189276 -5.9589553 0.6198996 1.4186893 -0.77499855 -5.214902 -3.1129549 0.12988807 6.3613033 -7.5632753 -1.5050602 -2.4083316 7.482047 -0.6339191 3.2465968 -5.6061893 11.930969 -3.4900289 1.0574204 -7.48038 -2.3509245 -0.33854622 4.7344675 5.488814	5-carboxymethylaminomethyluridine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having 5-carboxymethylaminouracil as the nucleobase. It is a glycine derivative and a pyrimidine ribonucleoside 5'-monophosphate. It derives from a uridine 5'-monophosphate.
21218	3.7024653 2.433464 2.3647194 -6.1268353 6.037214 -1.8572006 -2.8065495 5.33436 -7.593868 3.9035287 8.273117 -10.52701 2.458871 -0.28695157 -1.4122294 -6.2890573 -3.667626 5.201631 -10.987615 -1.366936 -4.824293 -4.276144 1.1356741 -12.401259 -2.6904452 8.782171 -1.8080268 8.403943 -6.0924006 -7.5105286 1.21994 -6.895763 -1.2510266 5.378847 6.9975576 5.8628573 -5.100885 16.91373 -1.5128927 7.694124 -3.3408852 -11.266853 -1.489273 -2.4807522 -11.159498 1.3496608 -0.9156569 1.302376 0.7417967 5.0783844 7.0641823 2.3055255 6.5860825 4.543496 4.6480823 -8.329568 1.7161741 -2.7685971 0.3691337 -4.065199 -1.7266909 -12.107211 1.817325 13.812345 8.522379 2.0611713 -2.6330853 -2.9765873 3.0313945 -3.1464207 -1.7854617 -3.9670005 -4.544196 6.4848337 -0.43820795 2.0576484 -0.8638674 6.721792 1.2760236 1.630429 -6.489051 -0.6380542 0.6702151 8.5882435 1.0112298 -0.11310838 5.119108 1.985397 13.508403 -5.3186975 2.4026928 7.685788 6.4514856 -3.0232463 0.439376 0.40532187 2.973236 0.7132097 7.335216 9.107193 5.678831 5.510017 -3.6408746 1.3621681 -10.891553 7.262347 3.7763457 0.68831486 4.231301 11.424379 -6.270854 7.037465 -9.380066 -2.7903361 3.0414035 2.9622405 -0.7225566 4.361611 5.954933 9.845648 13.42976 3.2929919 -8.031806 -0.22289251 3.2090247 -18.747366 8.177448 11.474738 3.0817406 7.5587482 12.320187 -9.703896 -4.9789057 4.670865 6.1963663 -1.1840646 6.951527 3.1658883 13.953682 -0.9771761 -8.73572 3.8505402 0.92607915 3.4365034 12.173061 -14.167734 -4.982514 12.010965 -8.016753 2.4623604 3.5007522 -0.5775355 -8.747121 3.431795 -8.052464 4.6151004 4.8377266 10.920059 15.693964 -0.36823463 -7.5122185 4.0589104 -7.6725345 -7.723188 10.4563875 1.125208 5.0536475 11.1804 -3.8875315 9.170637 7.3135424 12.162742 -1.9133765 3.0508668 -2.5171676 0.7553385 16.166935 4.351625 -13.888541 -15.116214 0.67756015 2.92842 -4.876117 -1.9120696 9.076916 4.277728 -4.777449 2.142546 4.572217 9.193086 3.6902194 15.361409 -4.591125 -0.034019455 0.40286034 0.944103 0.011365473 7.5089326 6.114252 2.8310661 -5.8046722 -2.1858618 2.7701702 2.5730064 2.9730268 -7.7071295 0.5298345 -0.8176001 -0.08858307 1.7336206 -6.650442 -0.9992472 6.5233746 -9.401917 -0.49570882 -0.2174015 -7.0064654 -0.017523944 8.422784 -4.02175 -3.750648 5.4442043 -5.2718954 3.2912214 -19.527359 0.8751497 -6.685702 -2.302152 -4.613035 7.0075693 1.3228765 2.879187 -4.69503 -5.1487584 2.137361 1.1696436 11.808673 0.5615619 -5.840407 1.904619 -1.6214467 -4.0359316 4.5279894 -2.245944 3.2376251 4.1192484 4.479957 -2.1746368 -5.0469613 7.512035 4.29202 1.4760273 0.7434865 3.0956 1.92709 -2.9225125 5.2937603 -6.684014 -8.081727 -6.99 3.2757125 -4.600852 -2.5000763 -6.2819242 8.916244 0.2698844 0.25923723 -8.682202 9.12926 -1.5501125 -5.2059 -5.836332 2.2629113 3.1273112 0.3687318 9.907382 -3.8953357 -2.8803086 8.739147 -5.7782445 -4.2146106 -2.5926504 -4.467999 -1.6725861 9.626541 5.219276 3.2423208 -0.88945335 5.109165 6.074898 9.176809 4.42479 6.39208 -2.0241349 6.1425476 -8.969899 3.7662857 1.6737534 4.0631 5.173546	Methyltrioctylammonium chloride is an organic chloride salt having methyltrioctylammonium as the cation. It has a role as a phase-transfer catalyst. It is a quaternary ammonium salt and an organic chloride salt. It contains a methyltrioctylammonium.
21579566	3.5721936 10.811761 5.4542184 -14.712995 3.2252269 -17.506462 -5.225264 8.8741045 -5.8308506 7.039433 9.9006605 -16.980474 -1.5922178 -1.1860802 -0.4841509 -8.052436 -1.0856173 5.2327747 -26.582191 3.9435694 -13.167775 -13.046998 -4.8037696 -24.556347 -9.907709 14.558835 3.2067642 17.31914 -9.777801 -11.800021 3.741009 -9.864891 -1.6830786 14.148116 20.610765 10.924547 -10.778011 26.010355 -3.9485974 12.304919 -7.90658 -15.776786 -2.352382 -2.7819908 -18.520924 -0.51878285 -4.9660497 9.157527 -1.724235 21.284176 14.78958 5.980659 13.902873 9.200192 14.376663 -11.714696 1.9031596 3.2947168 0.14048696 -7.3059344 -2.2305503 -22.820992 4.2779427 24.12282 7.7685122 0.97373164 1.823039 -0.43124175 4.0136056 -7.8463435 -0.45795304 -0.21545118 -12.122784 11.007824 -4.1624565 -0.9936463 -9.224339 15.183557 1.3244052 4.653459 -16.029642 -4.7882147 -0.5469461 14.365013 6.263861 -2.6886256 9.997598 5.550979 25.240005 -11.550249 4.2970805 9.609412 8.973653 -2.138479 1.4107757 -1.8165077 4.4810715 3.0426166 6.926518 12.3710375 12.909202 8.078648 -13.935307 -1.8900322 -9.432347 10.0128765 1.1156262 5.686565 6.296688 16.901388 -12.081472 9.52507 -12.944916 -4.563283 8.444288 -5.907235 -6.568233 10.312963 14.944543 20.713703 24.45528 8.418481 -16.510632 -0.7538708 10.131695 -33.69802 19.253973 23.19053 -4.3347964 13.271189 20.51835 -9.917676 -11.6615715 13.30188 20.277153 -4.299521 9.141444 2.9228756 29.35929 2.9727728 -14.870022 2.2514937 3.6239612 10.61255 27.606915 -29.83627 -12.093198 24.324957 -19.908985 2.6672716 8.6893835 0.024713397 -16.363125 8.263311 -8.8434105 7.2480683 16.074917 22.080347 32.81211 -3.6800053 -23.842052 5.1205716 -12.326416 -14.774838 15.703918 2.003492 22.171453 18.476063 -11.348267 11.887278 8.678099 21.547216 -0.48845294 -0.42949682 -6.920894 -1.598331 29.397224 15.1797905 -23.962872 -25.701443 -2.0751185 4.00052 -13.143883 3.5457115 14.133348 7.079037 -2.001572 -2.7443871 10.875168 16.360075 7.5751047 24.621393 -4.9712176 -0.3902251 0.44820568 5.6251116 2.4034364 12.307128 10.547606 3.190906 -9.217195 -1.629526 8.709359 11.603974 5.2110305 -14.1865635 -0.035771005 -0.082562335 1.439243 3.5465205 -5.186368 -3.0300386 5.350976 -17.310724 -2.478956 3.1468334 -11.978083 -2.8723218 16.473799 -9.483576 -6.829215 9.234041 -8.656651 11.616986 -32.750675 0.35703486 -13.995401 1.7715828 -9.66264 16.30597 0.1988733 3.5329614 -8.202291 -7.485544 2.6224308 -0.42769057 23.477455 0.6538491 -13.626187 -1.7251722 -4.180821 -6.3688526 6.528084 -6.3767242 11.130228 8.793079 2.717306 -8.832246 -8.565498 13.060364 11.721733 0.4264664 -3.532802 7.257239 5.727196 -3.2758017 11.1130905 -17.267715 -15.024822 -5.134998 0.7715519 -11.761178 -0.81970286 -7.2612305 11.327521 -1.4785132 6.6228924 -7.9466267 17.916368 -6.8089986 -8.407033 -7.3040805 0.91369224 3.5432189 9.047273 25.456331 -6.4085774 -7.771301 16.14326 -4.655627 -9.014145 -1.2789699 -3.9967597 -1.4139357 21.107746 4.5575542 -1.6055571 -2.7480395 16.929005 12.073724 16.522806 2.8770027 18.371218 -2.958263 6.8033857 -18.340359 7.660072 -1.4061226 10.125055 9.725029	Beta-D-glucosyl-(1<->1')-N-docosanoyl-14-methylhexadecasphingosine is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-docosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a docosanoic acid.
126843476	7.2334704 9.391486 0.93354166 -4.948369 -5.934177 -16.733757 -3.8403447 0.624222 7.1215024 10.266648 5.363548 -8.885552 -6.1601734 10.9742 2.0977285 -0.3381664 12.268895 -5.564989 -18.454084 10.494433 -10.547868 -15.054732 -12.178806 -4.8694434 -13.988358 4.7437572 4.1528125 18.014938 -0.17392087 -8.588707 0.91800743 1.391212 -0.41105998 11.5692215 19.839397 -0.8010378 -3.5447993 8.799785 -4.000317 2.5017135 -11.502082 2.6877549 9.400853 -0.012102023 -4.6122255 -2.4520016 2.7952602 1.8473525 -3.389391 14.903626 9.712478 -5.4667325 9.884462 -1.4757036 10.8601465 6.644474 -0.8354397 9.580263 -3.4786158 -0.34473827 8.547131 -11.239622 -2.4226747 13.522143 -7.6904254 -2.0205421 4.95811 7.3270082 3.2567492 -8.66501 -4.9553485 6.9586244 -11.557604 1.7182727 2.8742096 -9.479978 -12.286189 12.850113 2.9598546 5.707474 -8.0647955 -6.358967 -3.8900287 9.755943 4.8608036 -9.762013 8.912034 -1.8993062 14.453886 -6.602807 4.7945576 -2.1104164 -3.8796825 4.1828904 -4.8114986 3.2125347 3.7285533 2.3684833 -3.8183324 -4.851947 5.8207507 -9.469906 -15.406549 0.0021701753 9.78347 6.800205 -9.906469 -8.021653 -6.280155 10.658321 -12.562739 4.4743376 8.904099 -0.8233893 13.346331 -10.520026 -1.6606473 2.8093934 11.729589 10.969421 8.852558 2.7584844 -9.115308 -4.9472017 8.680971 -19.637173 17.829687 8.996471 -11.629661 11.67896 5.0125995 3.398624 -14.56079 8.896929 18.245459 3.5931518 9.637292 2.729501 15.435035 12.69539 -9.395431 0.80273694 2.5377276 6.251739 10.807301 -7.848237 -9.793382 12.665459 -10.439282 1.7749466 1.0440749 -0.14027673 -10.708602 2.194377 4.8815823 -0.12326708 14.779415 8.218745 14.987941 -5.8776665 -18.169752 2.377667 -9.359297 -5.9404335 -10.221758 -5.513873 22.354214 6.6450043 -11.370575 -2.6808858 1.6904225 9.087998 3.962933 2.5273497 -4.472926 -2.6140308 6.1033325 15.975297 -3.9977145 0.66759324 -5.087639 6.878235 -12.260737 1.0838485 5.4858966 -1.7904685 0.26696664 -5.206954 5.2903156 5.036716 11.559718 11.374556 6.273023 -3.890426 1.9640949 5.8044395 8.292809 2.8296087 3.22971 4.9715424 3.2773728 1.5976107 9.281846 14.073257 7.0990057 4.7637024 3.6561012 1.267117 3.190872 11.190757 1.2638003 -3.0746207 -9.910297 -7.750826 0.02600805 6.7621293 -0.45559034 -4.796113 1.3323178 -2.364636 3.4684875 -8.005824 -5.3023405 5.4355683 -1.7936908 -11.532853 -9.30387 2.4775467 0.50171643 8.044158 1.391522 0.49200988 3.7508569 1.0851824 1.7419701 4.820947 11.119147 0.5598534 -5.2920103 -9.791882 -7.970779 -2.6910048 -5.71453 1.9478295 -1.3618485 -0.29784808 -0.9001292 2.6049678 -3.9746315 -7.375803 6.515086 2.143459 -6.830155 6.4774466 3.406982 13.362838 6.715167 -11.051564 -2.50149 5.306682 -8.327612 -0.81870806 -2.143975 0.6501188 -3.7794194 -4.2874384 3.989631 -1.7084682 10.347918 -2.0348747 -2.8870244 -1.8379519 -1.3074291 6.779919 15.520362 5.6732955 -1.32988 -6.877237 -0.30345738 -4.725391 -8.112425 -5.1687517 2.3199716 -0.38110387 4.577482 -11.771329 -14.305552 -6.189566 14.875174 5.3725243 5.792694 -4.8601503 20.943052 -1.3205773 -3.3277671 -18.920515 1.2896821 -5.460996 7.0486865 6.8638215	Deoxycholic acid 24-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of deoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a deoxycholic acid 24-O-(beta-D-glucuronide).
589768	-2.6435523 3.243947 -1.9118811 -1.5123509 1.3204007 -5.9870777 -2.6085362 2.1566417 -2.068706 0.1848422 2.7993534 -4.868947 1.8632987 4.3759665 2.6229084 -0.6885849 1.5531144 1.2872286 -8.546016 4.7302003 -3.973632 -3.4455948 -0.53535473 -4.511666 0.12250696 -0.2630447 -0.3880602 3.897738 -2.742056 -2.9505823 -1.4612803 -1.3059621 3.2814605 1.7773216 1.3836468 2.898639 0.7434368 2.4975135 0.031466156 2.4118683 -1.270526 0.5044587 -0.10769923 -2.5349634 -2.6314802 -1.0663836 3.7111197 -0.13881285 -1.0677127 3.968683 3.7076259 1.1219509 1.13691 2.2331252 -0.33272612 -1.1837238 -2.2380567 -3.1493294 -2.692207 -1.6791953 -2.864585 -1.3147355 1.7205267 2.2026823 -3.0394855 2.4599442 -0.70860016 1.356515 -0.84972084 2.260389 0.9054731 3.0227325 -1.8855392 -0.53087234 -1.98516 -0.8822354 -3.4661365 3.1772292 3.1030254 6.5419664 -0.026690423 -1.2984527 0.5134872 1.5578296 -0.6167865 -1.2401388 1.7742729 -0.44092172 3.9964166 -0.98040617 -0.8741308 -1.6773009 -1.0600834 1.4686463 0.2582349 1.5036969 -0.24160911 -0.017915532 -6.0088778 -0.4578862 -0.16261607 -1.4807013 -4.799105 -2.7942395 3.207547 -0.9909421 1.3595313 -2.6744115 -0.03648869 0.00058234856 -0.5637301 -4.3387074 -3.184068 -0.5699847 4.00477 -3.420634 4.4489408 1.0118872 2.1281326 5.33273 1.0414892 -0.12959528 -5.39842 -0.36108482 4.428328 -3.7951496 3.7416573 4.585119 -0.40711796 1.3310602 6.0051064 0.3328829 -5.596142 1.8601887 6.55219 2.2184012 -2.058275 -3.984198 4.664025 4.5989943 -2.3929405 -0.2130956 0.45869625 4.3339186 8.569043 -5.608919 -1.2324668 1.3900867 -5.2165985 2.4844735 5.1731925 -1.4835224 -9.872941 1.1737328 -1.5150825 1.2234313 5.4471707 1.1966587 1.1394877 -4.8467374 -2.0838687 1.2882873 -1.2077441 -4.5512 3.541611 -4.945554 7.6852546 2.6020393 -0.95020336 -2.0511265 -2.5683827 1.0647353 3.988654 -1.7361577 1.4833118 -1.9385185 4.9992933 1.3461707 -3.9279015 -3.0371969 6.736898 -2.436464 -4.8301806 -1.4422454 5.521789 -0.32111204 -4.706192 1.6163248 0.40238145 1.157782 6.6738234 1.3799014 0.88395834 -2.503385 -4.8968287 1.3205563 2.3264327 -0.521382 -0.83990395 -2.75169 -0.6210581 -7.0672293 2.236719 0.52864623 -0.21559353 0.21497309 1.5862032 -1.0173128 4.9172606 2.9448588 -0.54025286 5.270369 0.10273266 -0.15725632 4.216816 0.7117005 -3.3859618 2.2543533 0.5710882 -2.6855326 -0.14483696 -2.9562654 -3.4253247 0.021866828 -7.238804 -0.10401645 0.8908468 -1.7817633 0.20970722 -0.9563166 1.0475934 5.5089874 -0.0855356 -1.7096374 -1.2337992 -0.019913748 0.23203264 0.06669662 0.5266801 -0.9566557 1.3586107 -3.3042684 -2.2770169 -0.39088044 0.9027056 -3.1456702 0.5419273 -0.2376773 -1.7997997 2.9424498 2.37092 4.3169837 -0.20491672 0.94460773 -4.3652735 0.39575535 3.4673347 -6.70521 1.6561264 -2.231071 -0.69207364 -3.5773106 -3.4062552 1.203884 -3.5026724 -0.2228969 2.3698428 1.0062623 1.7036477 0.8563922 0.7253505 -0.51403856 0.5446704 7.1796637 6.8168974 -2.167696 3.0502253 2.1702592 -0.61804354 -2.4542034 -4.7405853 -5.212439 -3.797907 3.9977067 4.1424694 -4.863781 2.5718195 0.58264923 4.8230095 -0.9800862 3.747672 0.108234495 4.834129 -2.5182974 0.17545414 -2.1838703 1.286859 0.021741975 2.7309673 2.7323117	4-hydroxytryptophan is a hydroxytryptophan substituted by a hydroxy group at position 4 on the indole ring. It has a role as a human urinary metabolite.
70243965	-1.3794451 3.2582705 -0.73269725 -2.0918725 -1.7478424 -5.488137 -3.1089087 1.2647187 -4.010474 1.7289627 2.2066228 -3.342232 0.8702234 0.4780859 0.61374867 -1.4738982 -0.052783538 -0.1425018 -4.9056563 2.7152522 -3.3035488 -1.7166905 0.16866605 -4.508535 -0.9230746 -0.7245133 0.24328038 3.8499181 -1.4663123 -3.9582605 -1.7173405 -2.0599742 0.6859854 2.1054296 0.49930513 3.4272707 1.3083669 1.4534818 -0.44798183 3.4341748 -2.7358353 2.1109445 1.2125409 -1.2392563 -3.2703614 -0.91534686 3.2883613 -0.94338566 -1.6175784 1.5018048 4.915738 1.0743032 0.45607522 1.088275 -0.6636592 -0.08188618 -0.26788777 -1.9593582 -1.8134842 -0.15796667 -0.85857445 -1.1829405 0.96998733 2.5548062 -2.3369088 2.8046129 0.68319654 0.34427202 -0.027604565 1.494636 0.45226884 4.826545 -3.205526 -0.004139073 -1.8124448 -1.450644 -3.071218 2.089617 1.6671267 4.703397 -0.005828902 -2.139991 0.23709744 1.3003294 -0.3180173 -3.0731466 0.4916687 -0.58889276 3.6955116 0.7577889 -0.7910253 -3.816956 -0.405309 3.0754027 -0.29560181 1.9163781 -0.22098766 -0.73877317 -4.9075456 -0.96058804 -0.36078787 -1.4033861 -2.692816 -2.6797915 0.8901588 -0.41529435 -2.0275366 -1.650837 -0.20050882 0.96738935 0.04083526 -4.364915 -4.1839137 -0.9657659 2.368117 -1.7053432 2.8163276 2.7046502 0.019140687 2.6147442 -0.50849074 -0.45689458 -2.6252797 -1.0762184 2.6955009 -3.062471 3.3793387 4.5190945 0.18099281 -0.64301497 3.985191 0.36221036 -5.432278 1.7176756 2.7604282 1.2766206 -2.3171353 -2.5836866 2.702185 0.8614374 -1.9135671 0.066305146 -0.8211336 2.7366486 6.7739925 -5.426417 -0.6961176 0.5851994 -1.8345397 1.337708 3.430817 -3.7211795 -6.5214095 1.4325485 1.343704 0.019848354 2.8407423 0.024634726 1.2114064 -3.924449 -2.2585375 0.065320894 -1.0725744 -2.3001125 0.5138798 -2.1323776 6.9351873 2.71644 -2.280444 -1.898926 -1.2323778 0.39195958 3.2692494 0.7389636 1.417389 -2.669726 4.269612 1.9093933 -4.6484776 -3.3221478 4.915969 -0.8798295 -4.1072526 0.43268013 2.344556 1.2582911 -4.971231 2.0090094 -0.6338995 0.6097784 4.2620115 0.66826546 1.1328961 -2.8830767 -2.7639515 -1.0582078 4.004801 1.2653944 -0.17999695 -0.43368754 -1.6621634 -3.5635018 1.3987913 3.0675457 0.11489229 -0.4896404 2.1010385 -0.6131497 3.9784477 2.2441173 1.0679142 2.2704048 0.1562117 0.911336 3.5448961 0.6631086 -3.226665 0.8845647 1.6379874 -1.2703384 0.9797184 -1.7814344 -3.6260662 -0.7425068 -5.9588175 1.1626053 1.9139125 1.3308177 -1.5918046 0.7882525 2.0370705 5.3815513 -0.8225548 -0.9775352 0.22391629 -0.12457084 -1.2207767 -0.54035676 -0.77192676 -1.1731721 -0.3727966 -0.71445847 -1.0152125 0.17019145 -0.18413042 -2.8107028 -0.03943163 0.08782302 -3.8174112 0.8183122 2.422464 3.4034247 0.89925677 -0.07843721 -2.5951407 0.12929207 2.2762184 -1.5486939 1.0632302 -1.60241 -0.9225696 -2.2411392 -2.5840728 0.3217071 -2.5458274 -0.12363126 -0.18966532 0.67053825 1.235373 0.48599443 0.54768175 -1.3352997 0.7803392 4.4047813 5.2219677 -2.2499852 0.6568862 1.8682877 -1.302931 -0.8864651 -4.552089 -2.5374973 -1.6608398 2.6905787 1.8043201 -0.96239537 2.263332 0.31236213 2.247474 -0.30883762 3.4712775 0.27017233 2.937862 -3.1887596 -0.3030924 -3.1286848 -0.10953182 0.22228822 1.9503498 2.5223484	(3S)-3-methyl-2-oxo-3-phenylpropanoic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are substituted by phenyl and methyl groups (the S-enantiomer). It derives from a pyruvic acid. It is a conjugate acid of a (3S)-3-methyl-2-oxo-3-phenylpropanoate.
125303145	-1.9629416 1.5267601 -2.1801023 -0.77285564 -0.2997387 -4.581259 -2.6325817 1.5192089 1.0552582 0.7636896 6.3551164 -5.7647066 -0.13899761 9.324241 4.963476 0.23005764 5.5340853 0.20783001 -10.456179 3.5676684 -2.158271 -5.574843 1.3711069 -2.682754 0.9878079 -1.3958733 -0.19204715 7.876246 -1.8321208 -1.5334439 -0.13056147 -1.7819655 3.7284575 3.3290632 1.5453364 3.368566 0.28058836 1.5052121 1.0231453 -1.2012132 0.44198254 1.1928996 -1.6079793 -6.215846 2.2787013 -2.2650235 5.5407157 -3.8453825 2.963342 4.914296 3.55818 0.21688628 3.0736985 3.9707084 -1.2831744 2.358095 -5.3475513 -3.1408067 -3.006977 -2.32237 -2.3266528 -2.3672528 -1.5060002 1.6278317 -0.2482273 -1.538878 1.9467806 2.2788224 -0.07555801 4.062952 2.29772 -3.2118666 0.035254776 1.3708862 -2.1574318 -3.514833 -4.684485 8.346605 5.9316297 5.5154366 -1.007993 -4.8164554 -0.5650681 -0.5724768 0.27646658 -0.53932893 -1.6421542 -2.1092393 7.425124 -1.8228042 -1.502091 -4.318971 0.08772214 0.057419404 1.9412119 2.109669 1.4518635 0.74872977 -2.4446251 -0.6643945 0.22961032 -5.9605546 -6.188275 -2.517472 3.374489 1.8777871 -0.23164791 -2.7625487 2.276971 -2.2417152 -4.1968184 -0.99212044 -2.5525384 0.47775662 5.091397 -2.5033514 -0.26950413 -2.3498404 2.0032787 5.0370083 3.59289 0.7481344 -4.3403544 -2.317203 5.7233763 -4.5643673 3.899575 3.1546571 -4.6263943 2.477587 2.050169 1.4251403 -6.331416 1.8728601 7.6152124 3.5591755 -1.1087743 -2.762515 2.613866 5.9179716 -2.4636757 -2.4402478 -2.0856225 4.9183984 7.166689 -4.199633 -1.0969361 0.9828645 -5.0398026 -0.9056625 5.718503 -1.3785521 -11.278643 2.5956774 -2.7804103 2.6071842 5.0370274 1.2834765 0.051365823 -5.0944552 -2.971982 1.5553397 -1.1024629 -3.287221 6.5887914 -3.6706393 9.088584 4.9911795 -2.7554643 -4.2443485 0.57221794 2.5534039 4.5000277 -1.8474041 0.7172901 -0.5020255 3.3539672 0.6131831 -2.96774 2.0384705 2.8917952 -2.0591884 -5.9304 -2.1768458 2.7470925 -2.2977555 -4.3088007 2.8301158 0.5193522 1.3537116 3.0401855 -0.38575375 0.8551803 0.1030345 -4.341289 0.065001905 2.879628 -2.4306536 -1.4771775 -1.4976729 0.8820646 -5.481968 2.4284909 3.1491756 -0.30033228 -1.1265249 -0.32799375 -0.8042653 3.943026 1.2165534 -2.2244277 3.7962494 -0.47504175 -0.79731166 2.0274286 0.48199233 -1.0161821 3.9189942 -1.0358369 -2.4577298 1.4348042 -5.577305 -3.0466654 -0.41801065 -4.382632 -1.5913354 5.600445 -1.63107 1.2611827 -3.580537 4.3151293 5.4325156 1.0378625 0.12477352 -3.182716 0.15358806 -1.5235744 0.047894992 -0.6162671 -3.2366946 0.68764305 -4.4986105 -3.770405 -0.68844235 2.9661224 -0.24352416 2.4128978 -0.13106826 -1.3039336 1.5844251 0.1313096 3.4840837 3.3924942 0.23705038 -2.9459255 -1.7051046 1.3726916 -5.0796113 1.1385653 -3.296396 -0.007858172 -4.0517464 -3.0097277 3.7598965 -3.8423152 0.43942034 -1.0997965 1.2888769 1.0283513 3.5497541 4.4542284 -2.3285725 -0.10454555 7.3235707 7.010709 -0.850178 4.3859057 3.6716332 2.3575845 -1.1482366 -7.949891 -4.3788 -5.579943 4.7617126 5.0524645 -4.518489 2.5386117 -0.28383934 4.9514155 1.419575 1.1632726 0.3570307 6.4304385 -1.7876424 0.9499208 -3.6710036 1.1358712 -1.261817 2.2173326 2.22467	Sideretin (reduced form) is a hydroxycoumarin that is fraxetin which has been substituted by an additional hydroxy group at positions 5. It is the primary molecule exuded by Arabidopsis thaliana roots in response to iron deficiency. It has a role as an Arabidopsis thaliana metabolite. It is a hydroxycoumarin and an aromatic ether. It derives from a fraxetin.
70680315	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.65539527 15.08327 6.551408 0.10824731 -6.4861226 -11.610264 6.0927653 6.2101192 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366785 -15.0478115 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963476 -8.537881 3.5201423 -3.166449 4.099534 11.65404 20.687265 1.236709 -7.127126 13.269584 4.091503 0.83428746 -13.337427 6.0249066 -2.0362947 1.4981014 -4.4986415 -0.0047173053 -1.0769062 9.9746685 -1.8856937 27.35718 9.783368 -4.093353 13.600583 3.2138393 20.03891 -0.41594732 -4.75175 13.490627 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.181104 -14.957153 4.747697 -0.7903867 -8.881934 -22.732826 13.487685 -0.31028917 2.82367 -13.293353 -9.887863 -8.037347 4.2487574 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266818 -0.3122954 6.442786 -2.9663703 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958442 -0.9578761 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370844 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.1573186 7.9028864 12.826271 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257681 0.5457123 7.1940475 -17.730225 22.747011 26.900908 5.0258827 5.823395 -4.662908 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.936076 28.84797 -11.631448 -9.880374 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.094295 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.52517 -1.4818712 7.862955 -3.9436045 35.488472 10.67499 -15.675987 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192573 2.7359285 -12.779518 1.0429624 1.383408 -4.3403482 3.0244102 -10.0503645 5.018941 -0.65269923 9.544186 6.772223 3.7284 8.288074 0.8703673 9.529584 3.0175488 1.7790236 3.1550963 3.2426007 0.31477755 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.6065607 0.8984368 -0.24386132 10.032387 2.6191208 -3.2796795 -8.916222 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291817 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734056 13.039025 -5.89617 -11.714987 -12.208285 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754895 -1.3828734 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601086 2.405508 -8.785031 -4.2295365 -2.2563262 5.1177063 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078284 -18.551645 -7.868662 4.464239 -8.240436 -9.28871 2.9734006 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329235 1.5175903 0.6351231 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350576 -2.4357896 3.9907255 0.6903733 13.142958 -12.096896 -7.104081 -4.1059227 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556311 5.516659	Alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->3)-D-GalpNAc is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino trisaccharide.
182663	1.9312077 2.1818364 -2.19559 1.5131546 -0.9670906 -5.5416 -0.31337214 1.7050433 1.4498599 4.588773 8.037776 -6.000393 -3.8152428 2.2961307 2.024065 -7.8433003 -3.2675078 -2.3602443 -6.3393044 3.675778 -7.8894024 0.27753973 -2.1061087 0.6305161 -0.71065295 -1.4054263 -0.079155415 -0.7612296 -5.882683 -0.8037832 -4.483679 -3.1963205 -0.7766047 4.164405 0.8103375 1.2979515 -2.3547666 4.4019594 -1.663939 3.6303713 -2.3227518 -3.370341 -1.1981518 3.226072 -1.2905684 3.2067275 7.752242 -7.024512 -7.5284467 0.019812524 4.9341307 2.0103145 7.307432 5.8521447 1.4507821 5.5467653 -3.4282117 1.1490395 -5.434376 -2.3466256 8.010803 -1.4169548 -1.3290209 -2.6919668 -4.121788 1.4415221 3.4171948 6.589429 -1.2011011 0.41490978 2.9836638 -5.0933857 -3.234554 -2.756614 -1.1566904 -5.7332377 -2.485931 1.5720701 9.379392 6.406551 2.0877597 -5.7681904 -7.2355876 2.2447643 -2.0444632 -4.197016 -2.1953235 7.228455 4.191532 4.4268527 -0.42638767 -1.0009952 -7.2733765 1.544214 -5.061361 4.489824 10.768739 -2.7933617 -0.9264873 3.2447906 -0.94331205 -0.6767833 -7.5072784 2.9379094 -0.90152216 -2.7477727 -0.865929 -0.5000504 3.7170508 -1.8435191 -10.900844 2.9438438 6.1147804 -1.235689 5.385863 3.6653886 -0.25845626 -4.8848515 -2.9835896 5.259249 8.072366 -3.217592 -7.4445295 -5.470375 0.1766276 0.5073326 5.0904975 -1.6452501 0.98646295 3.0438914 1.0817218 -0.95869946 0.82977325 0.6625486 0.3656017 -1.3122402 11.375381 -2.7676501 2.070913 1.0513401 -4.309309 -0.5802064 -0.3245119 -1.2951857 7.4102936 2.9726973 -3.1178942 5.4928603 3.2810585 -1.3904601 4.0642047 -4.946759 -0.6083351 -5.165182 0.13823931 2.4942887 4.872794 -1.6050055 -1.6371382 5.1360836 0.6679651 0.48024783 -6.6861806 4.897258 3.274693 -6.1710477 4.258474 -0.007384233 -5.5042286 -1.1657072 5.1064525 1.1032779 3.988527 0.24206883 0.55766153 1.6062124 6.700707 8.094771 3.0683503 -2.2088745 -0.49664706 7.114974 -2.0433078 -3.6848068 -0.69297296 1.5193596 -1.6049435 3.9232144 7.247539 0.6927166 4.9876924 8.3755665 2.8037891 5.15994 -6.379922 -1.8290589 7.158671 0.15702754 -1.4169016 0.15294132 -4.6818385 -9.704101 7.5399957 9.3862295 1.4017245 2.4106545 1.5438589 2.7888489 5.307267 9.465659 -6.0558996 2.3025494 -2.2069044 2.0391853 2.6345856 -2.277792 -0.35587445 -1.2278523 -2.447859 -0.6546554 -2.785764 -6.938493 -2.7007551 4.3606815 -0.8568002 -9.002247 2.2781863 -0.67537296 4.7372985 -0.73360676 3.8090892 8.515608 0.9355972 6.68168 1.6750687 0.7365637 2.2610984 0.19745588 -0.5461198 -0.698666 3.9349928 -5.765625 -5.171938 1.7904272 -0.6262963 -0.102102876 7.0525737 0.42960072 -3.5849497 -2.176959 0.064855434 3.9720812 3.3964124 3.9180193 -4.2610264 0.32956672 0.049273834 -4.793254 4.7995424 0.47736517 4.147718 -1.2698925 4.708123 2.4719832 0.557009 -4.071799 -0.17421782 3.2241955 2.6297183 5.0182066 4.9047914 0.379123 4.2900906 8.908485 9.069122 -2.2526786 6.907671 -1.8768351 0.90863514 -1.908752 -2.9548366 -5.984587 -8.429574 4.3495417 11.988104 -9.579617 3.2609768 -1.1300104 2.9572291 1.87328 11.8153715 -6.8707647 8.197457 -4.736148 -0.9289436 -6.177664 -5.6248574 3.2200556 10.203437 -1.0578073	Ammonium nickel sulfate hexahydrate is a hydrate that is the hexahydrate form of ammonium nickel sulfate. It is a hydrate, a nickel coordination entity, an ammonium salt and a metal sulfate. It contains an ammonium nickel sulfate.
16173	-1.4895544 3.8186648 -1.8894106 -1.2462547 0.22875974 -5.225406 -6.0654316 3.606808 -2.785333 1.8525064 4.6409426 -4.1126 -0.80564916 7.194478 3.6094565 -3.1806278 3.5308642 0.68805766 -7.117371 2.6360772 -3.7683506 -1.1491871 0.0850022 -3.2792585 1.8801057 -1.4034669 -1.6842436 4.470007 -1.4829907 -3.0668287 -2.5761623 -1.4887596 3.2022853 0.92729276 -0.32265797 3.0896275 2.0950766 1.867292 0.62076 -0.11259873 -1.2458503 2.1243906 1.3562253 -3.9229243 -0.6949327 -1.1319345 6.180987 -2.384389 -0.14789188 1.7109466 4.537565 0.19002187 2.319817 3.1615653 -3.3805804 -1.0695804 -3.2760103 -5.4525285 -4.1543536 0.19966918 -0.666024 1.0917461 -1.2513024 0.37186617 -1.7224363 2.754595 -1.3403993 1.3161685 -1.2839093 2.0147145 -0.24672472 0.73123956 -0.7829484 0.72825885 -1.1089059 -2.0554252 -2.7166057 6.3604507 3.9569533 6.188712 1.7943535 -3.2169938 1.4682269 0.18612608 -2.3429887 -0.33128923 1.3449432 -2.388911 4.856261 -1.1547139 -0.38400653 -6.1047797 -0.6036463 0.51894605 0.6005004 0.37676853 -1.2916414 0.2866297 -5.487851 -0.15331857 -3.8569973 -3.0203414 -3.7563274 -1.7987363 3.0687282 0.9728375 1.8252203 -3.8778665 2.3781662 -1.3393121 -2.3216298 -3.0013165 -3.5050683 -1.2877512 5.9592433 -3.5807195 2.6349409 0.3445604 1.4311587 5.4732428 1.4698997 -0.35139734 -4.819501 -1.2070711 6.8615303 -5.0717587 2.0593905 4.009773 -0.2636733 0.7843434 4.3897123 1.1943398 -5.0061975 1.3127056 5.9120297 2.9412773 -2.9056914 -5.709392 -1.7450099 5.0403643 -1.6417788 -1.0601488 -0.2151236 5.098797 8.124332 -2.6411521 0.0113399755 0.5527447 -4.8375363 -0.40481913 8.183904 -4.310168 -9.959087 2.0109203 -1.89502 -0.32733876 1.9828665 -0.8254071 0.11171605 -7.092338 -0.08508871 -0.08041318 -2.693954 -3.3206625 5.5415688 -1.6623663 7.609803 2.9943604 -2.732911 -3.5153825 -0.8065384 -0.22244212 5.0872917 -1.0199794 2.4692922 -2.4837987 3.126672 -1.5525875 -4.52135 0.2134715 6.515171 -0.9507136 -4.668285 -1.134447 2.0388882 0.4432081 -5.853926 2.65175 -1.755858 -0.76179135 6.3839025 -2.683379 -1.0017848 -1.675174 -4.592008 -1.9457692 3.5675678 0.059369575 -2.6719847 -1.2358071 0.7058814 -7.9675107 0.68089855 2.4907255 0.24254285 1.3813801 0.929484 -2.0599554 5.5653462 1.5787212 -1.4241667 5.821646 0.9431188 1.4832511 3.8445418 1.4089434 -2.0532706 2.6383595 -2.2997913 -2.7688498 1.24728 -7.350067 -4.110693 -4.7639847 -4.878328 0.19179171 6.526449 -2.0130346 1.6045029 -3.3164687 2.3875258 7.2394834 3.2993119 -0.451855 -3.346443 -1.2724516 -1.8934029 0.45243773 0.5508064 -1.489521 0.77101815 -5.377626 -4.140807 -0.07050587 -0.37999678 -1.8082445 3.3083239 0.22430205 -4.8853602 1.4740784 1.940221 4.1035743 3.8145342 -1.615237 -3.4043825 0.10493754 3.3932726 -2.907754 0.98365784 -6.9002266 -0.3583125 -2.1422539 -5.07498 4.644558 -5.366515 -1.0122367 -3.301266 0.36162537 0.64112484 4.6672854 3.493436 -2.5016882 1.0526628 7.2161717 8.498574 -2.4392083 3.049281 5.0847363 -0.118036404 -1.475312 -6.2749248 -6.6043067 -3.9744432 5.9796867 2.06466 -2.0074947 3.8874416 -0.21054137 4.3728194 0.43518195 1.217848 1.6754773 5.0019875 -2.1217291 2.416153 -1.8861604 1.1537045 0.03694173 0.17257023 2.980357	6H-dibenzo[b,d]pyran-6-one is a benzochromenone that is 6H-dibenzo[b,d]pyran substituted by an oxo group at position 6. It has a role as a plant metabolite.
53477609	0.39895964 1.2237154 0.6406047 -2.162289 0.688575 -3.9568279 -0.9400017 1.2482572 -2.0786688 1.9008775 1.9575324 -4.118752 0.26761168 -0.2329483 -0.9981666 -1.5405866 -1.4252414 -1.1839262 -3.8354175 1.7418042 -4.120785 -3.0711749 -2.8028972 -4.721535 -1.1756477 3.5690079 0.5583243 2.823733 -1.9615011 -3.9471104 -1.1778259 -2.2947176 0.30321157 3.4336672 3.0202289 1.1449515 -3.195206 3.4861205 0.45467097 4.5333 -0.7178156 -2.0759912 0.40442184 1.3942113 -3.4734614 0.2504757 -0.030819535 0.49702764 -1.3996264 1.710991 2.8724005 -0.28643733 1.2683427 2.3206925 2.7893403 -1.1698394 1.733849 -0.25450397 -0.8275943 -1.1986524 -1.5980198 -3.13273 2.143266 4.5497766 -1.4226656 1.1768749 0.33455783 1.0405002 -1.2964517 0.077423 0.8349215 1.6042476 -3.1640918 -0.3032114 -2.2473502 -0.3393503 -1.5060626 -0.6954938 -0.77030706 1.017061 -3.371189 -0.788757 -0.88722724 2.219619 1.347075 -1.6050462 -0.47357216 2.1162114 0.91692966 0.4124452 -0.9974083 2.1552713 0.017597526 1.3972932 -1.2513632 0.15193343 -0.123935506 -1.0986226 -0.045758665 1.501871 1.4855795 2.119788 -0.31159538 -0.34735784 -2.0078075 -0.54478025 0.68909955 0.40088797 -0.2254435 2.6151206 -1.3689576 -0.81583494 -3.310388 0.09052721 0.18222652 -1.5244652 1.7298173 0.4538803 3.0158613 2.4673629 1.8105057 0.93611515 -2.2445486 -0.60912144 0.66409653 -2.661012 4.0064 3.1255612 -0.3798721 0.092297055 4.22672 -0.40631855 -1.749983 2.8471777 1.3821642 -0.057032403 -0.18206084 0.5951949 4.8794146 -0.012390897 -0.6576322 0.0010409579 0.877372 3.5719502 4.8605 -2.8473084 -0.94056606 3.334674 -2.073404 0.93814313 0.02004075 0.50182116 -2.603228 0.39227682 -0.6434822 0.048409373 1.4775572 2.317076 2.9274855 -1.0144174 -4.209914 1.2309535 -0.9225497 -3.6001556 1.2209789 -2.6740856 2.8459482 3.2014568 -2.0790007 1.4233474 -0.57668746 2.0757105 -0.36857477 0.49302348 0.44315687 -1.5949212 5.3192606 2.4827838 -2.8736622 -5.6608768 2.9644098 -0.45149982 -1.7268773 -0.092215754 2.677497 1.3568914 -2.4255993 -1.1879969 2.3601665 2.7580447 3.222853 3.6705103 0.09266179 -2.1143022 -2.4632978 1.2860099 -0.47192642 1.2198205 1.7408965 -1.7107855 -3.2314303 -1.5362781 1.0434922 1.8285766 -0.637383 -1.2902182 1.6269759 0.3368743 1.980579 0.6877951 -1.4436975 0.03315687 0.24557209 -0.53431326 1.9518309 1.2618445 -3.1315856 -0.05235532 1.792291 0.006048456 -0.88022506 1.4688426 -1.8495523 1.6112765 -6.793688 0.08767776 -1.2312348 -0.7004842 -2.9508684 2.1856534 0.38671637 2.634461 -2.9343557 -2.0587888 1.1299429 0.55088365 2.9792793 -0.76752967 0.67329806 0.21493287 1.9235449 0.3612445 1.1168064 -1.1329312 0.6400638 -1.3896766 1.3614831 -0.8118581 -1.8578323 0.91633606 2.5817673 0.69714147 -0.8039338 1.658959 -0.88431114 0.26598343 3.4439237 -4.298134 -0.24691027 -0.4485726 1.4125897 -2.1213331 -1.6028003 -1.7959846 1.8352103 1.3098698 2.8192453 0.2954008 4.3729753 -0.82162017 -1.6143056 -0.70153964 3.472324 3.4761431 2.9981172 0.005068317 0.889968 -0.94580144 -0.45225614 -2.7306328 -2.144342 -1.9750235 -2.051721 0.3604649 3.42429 0.18602198 0.95190966 0.4777897 1.9660724 0.32356644 6.0892987 1.1113281 2.039545 -1.8074902 -0.28468293 -3.13022 0.14893837 0.96925616 2.487362 0.62920487	Homomethioninate is the alpha-amino-acid anion that is the conjugate base of homomethionine obtained by deprotonation of the carboxy group. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a homomethionine.
6444314	1.9844788 7.766343 -0.039703712 -12.241169 -4.977932 -12.236836 -4.3777514 4.7619615 -9.516427 8.092727 10.547799 -13.314253 4.8742266 -0.5236474 0.24519047 -6.1898627 2.3003802 -0.6986762 -18.399033 5.5033555 -9.123061 -10.793687 -2.531117 -14.427284 -9.326203 1.4655384 7.8584003 19.583012 -7.1906652 -10.717319 0.83655214 -7.4892807 -6.5597777 8.700942 13.722879 8.953457 -2.8853579 8.868905 -1.3786752 9.581008 -1.1881566 -1.8306255 -3.271729 -4.1187563 -12.859727 -0.028071105 -0.15322484 2.3354716 -2.3854742 9.230376 11.357405 4.3989935 4.583747 5.600314 5.041482 -3.2591925 2.6275127 3.0105395 1.1215096 -7.677727 0.6775599 -11.317002 5.1461697 13.8129225 -3.8863215 4.746795 9.364389 2.9960198 5.815178 -3.329058 4.713973 8.318951 -14.949294 1.9421232 -5.7285833 -0.6787641 -11.096834 7.0934534 5.6957192 10.987115 -11.654225 -1.223373 -3.5016775 11.777121 7.03624 -8.372786 -1.2154928 1.0826657 16.252983 -2.7064254 -2.0612383 2.8158336 3.7263303 5.374633 -3.696194 4.5188274 1.402548 -0.97686946 -3.694985 2.1703038 8.410646 -1.1907828 -7.8890057 -6.7698135 -4.8107157 0.037727207 -6.6763906 0.48645678 0.41554973 8.476342 -6.2746615 -5.274096 -16.275423 -0.60845834 1.3858649 -1.2370472 -2.5265653 9.904315 4.6936 11.517398 9.680424 -0.039710358 0.15841061 0.4882033 3.8064697 -16.93114 16.427063 16.528942 -5.5617332 6.2080417 14.53942 -4.214645 -13.211008 9.122772 9.416226 -6.3758082 -3.283941 1.846653 22.256437 3.7200015 -6.539436 -2.5877407 -3.244976 7.841583 12.443419 -23.979864 -2.8611102 9.124725 -9.501823 -0.3069641 -2.681217 -2.0660143 -14.562696 7.58765 3.9602127 -1.5842375 6.4654155 12.168378 15.785922 -6.686906 -14.511175 5.1356277 0.3745852 -12.160584 5.0355716 -4.03391 11.477427 12.229169 -6.87728 3.0216458 -2.805865 13.828827 1.5354865 5.474199 -4.7360435 -1.8768568 16.659643 10.357069 -11.214784 -15.702359 5.4718757 -1.1026345 -10.352502 0.47523624 8.912872 4.102343 -10.430986 3.4437068 5.823854 9.355224 8.675355 17.411575 3.7972016 -5.3176613 1.2379799 2.048023 10.5361595 3.2637353 5.7608232 1.9165025 -4.5793815 -0.036468744 5.114635 6.894587 -0.14664587 -6.070671 5.2968926 -2.3259766 8.754412 2.6085567 0.67440134 0.32208914 3.402418 -5.7430167 2.1792088 -0.556005 -2.6752555 -3.7625067 10.001901 -1.5151883 -1.3584577 11.722236 -7.7430453 6.59569 -19.89349 6.9494615 -7.57203 6.027296 -7.7876096 9.331374 5.045436 6.9127707 -6.243829 -8.619913 8.73218 -0.24315636 8.265745 -5.3168197 -6.648465 -8.327851 -1.6347121 5.776163 3.912663 -6.159759 3.7487466 2.2998168 -5.686603 -1.2290303 -6.496584 5.3298836 10.529489 3.8658016 -1.1799046 4.2137218 -1.9732052 -1.919977 10.98195 -4.0569267 -2.297904 -0.26519528 3.0492494 -10.802244 -2.374248 -4.427797 3.7670147 7.612235 8.721329 1.6249558 8.753091 -5.3718324 -4.7800884 -4.034389 1.8337444 4.6801457 6.6949773 5.621756 -0.84011644 0.23391661 2.794307 -4.4515944 -12.661972 7.187154 -3.7352858 4.379925 8.990967 2.725315 -0.4258328 -1.4021506 6.891914 1.652397 12.245006 1.5652833 6.817977 -7.2232165 -1.8823583 -14.063998 0.8403342 3.9314013 4.5828094 7.0013995	Kalimantacin B is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, an alpha,beta-unsaturated monocarboxylic acid and a secondary carboxamide.
17756769	1.6187651 13.386562 -0.7321179 2.1990228 2.2755697 -20.092093 -0.13663669 5.921336 12.137265 3.559447 3.0205317 -8.002597 -6.727318 13.101433 2.3496692 -1.2006406 6.129569 -2.2047856 -24.546001 13.284977 -8.962832 -12.661897 -13.004407 -4.6203175 -10.642053 0.974833 -1.8522562 9.012202 -1.162482 -6.907526 1.3282806 0.096112095 5.2069397 9.208477 17.364252 0.670135 0.3074015 7.8643026 -1.6012115 -3.8295653 -9.5536585 6.4450393 -1.7147487 -3.0231102 -8.416647 -0.31068203 3.2809336 2.8424737 -1.1333234 10.867308 12.091154 -4.396095 6.624569 4.1659584 11.328495 -2.9484594 -4.151667 1.1307963 -7.958643 -4.2607927 2.5498674 -5.6477785 4.363873 9.049251 -5.9711933 0.50657684 2.7769637 5.023439 3.3197143 -4.2290883 2.5141683 5.991336 -11.760324 5.4138107 0.9094679 -2.9215238 -15.388438 12.472136 2.6725934 4.386804 -6.094979 -9.372105 -0.9531533 3.1596217 -0.9964233 -2.7925704 10.987733 3.3380117 9.661548 -7.6286864 -2.004066 -3.4002686 2.2670555 1.9988682 -6.394265 -1.3486695 9.385082 -1.97518 2.611717 -2.5523083 7.5969644 2.4501028 -14.139859 -1.7332376 8.66735 0.48450983 3.1351366 -1.3691875 2.2853906 9.797406 -9.320143 -1.081281 -0.32727218 -1.1259749 16.810854 -6.0517325 -1.9427887 0.5897775 11.350734 7.2932773 10.163887 0.50320405 -19.20387 -2.8202534 7.7546053 -16.527872 18.791458 10.064635 -6.848983 11.591454 3.564836 3.7421582 -13.743484 13.426382 24.123388 2.39951 10.812402 -0.23299497 13.78429 14.865924 -0.33403027 -2.2449543 3.0762043 6.217038 21.26647 -5.661258 -5.360918 19.558136 -13.64185 2.1460645 12.424441 2.8905969 -16.334738 0.23561557 -1.98943 6.978427 18.17402 10.8684025 14.3511 -7.5857306 -11.674337 0.042058423 -16.04945 -2.2117996 4.510667 -7.7116857 27.777058 6.419161 -10.242879 -4.0462446 7.7595634 8.505299 10.260506 -5.8443456 -1.2404139 -2.1027112 14.01286 6.598681 2.4239004 4.0359087 -7.7682767 0.4442815 -8.775447 -2.2048903 6.4888277 -3.622508 3.9933147 -7.5901737 2.4057038 -5.4654217 9.711081 5.27432 4.3785863 1.5145363 -3.6373181 8.509539 3.518237 -2.7263947 -3.8046632 -0.26094717 -4.1309824 -6.1046896 7.708209 12.108144 8.5187235 4.1216097 -0.13789698 -2.966022 4.5367894 9.397945 4.321084 -0.06854114 -5.646461 1.9242697 -2.9181685 7.430011 0.2767407 4.194199 5.176655 -5.3449087 -3.8485827 -10.645965 -3.4759772 5.667425 -5.5718822 -10.842524 -8.310712 -1.8628063 3.1667864 -2.3384573 0.99436 5.788184 1.6464367 4.1847663 -5.1047325 -1.06619 11.019274 -0.47688156 -8.076233 -5.172555 0.1300208 -6.03495 -5.052471 -1.5019462 8.446573 -1.2844532 1.5967144 -5.507249 -1.4724956 -2.5992827 6.491375 4.8112736 -0.6424199 4.642716 3.0478356 10.232258 -0.57192665 -16.675163 -5.090773 2.6485791 -6.2424884 -3.1851234 -1.6378187 -0.2745697 1.3652649 -5.419592 5.316752 2.2906284 4.457537 -0.50743747 1.9884156 2.59826 3.1118348 -4.102209 15.68551 10.688402 1.0711339 -9.467677 1.5137303 5.261268 2.624981 -8.695752 -3.9847932 1.2844174 6.822832 -11.58651 -4.3259764 -6.626913 8.358684 0.52371186 1.7342066 -7.884524 16.019545 -4.871142 2.9487114 -11.052463 -4.178646 -1.94073 4.19389 5.453228	UDP-4-amino-4-deoxy-beta-L-arabinopyranose is a UDP-amino sugar having 4-amino-4-deoxy-beta-L-arabinopyranose as the amino sugar component. It has a role as an Escherichia coli metabolite. It derives from a 4-amino-4-deoxy-beta-L-arabinopyranose. It is a conjugate acid of an UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-).
9842462	-2.1279855 3.924582 -5.101178 -2.9352634 -1.7625284 -6.2243133 -5.9555206 3.0343392 3.322845 -1.4417245 9.201696 -10.370783 -0.34509137 14.687828 6.4319534 -1.214462 8.5778055 1.9600792 -15.388157 4.4372435 -3.5575032 -8.489347 2.2544222 -4.731205 3.0239358 -1.5144867 -1.382928 10.347848 -2.9959521 -4.4227924 -1.5467794 -1.0904602 6.332805 6.1313705 2.0655851 6.626595 -0.067587554 1.6627355 2.8308897 -2.589544 0.1833184 -0.9431676 -2.259998 -11.638296 2.9297252 -1.8399464 9.781005 -6.131629 3.194601 7.4913726 7.1993003 -0.4035613 4.100792 7.577352 -1.4869592 4.1962857 -8.396727 -6.118871 -3.9888673 -1.8734432 -3.336339 -1.7874999 -3.0301762 1.0908457 -3.2792318 -0.6820743 3.1061292 8.036898 -3.3847613 8.135348 6.027567 -2.2032619 -0.9938243 -1.9089804 -3.1874645 -6.1811547 -7.8230863 12.822573 13.305978 12.661274 -0.12866595 -6.2957597 0.4934469 1.8560429 0.2560073 -0.4745123 -1.4578663 -3.3338332 11.008536 -5.7034497 -1.7074848 -5.734951 -1.7650725 0.21217908 0.95906615 3.3430893 2.2202237 2.1741748 -5.2020793 1.2843139 -0.38280976 -10.197515 -10.791324 -1.7109518 7.541858 0.17915247 -0.34351212 -3.0924032 1.6494641 -2.6202354 -5.91798 -2.3574393 -1.991963 -1.1194679 7.9928493 -3.415774 0.43446848 -3.0923238 3.951307 9.144942 6.810112 -1.3066003 -7.469415 -4.6218123 9.154203 -5.9456816 8.059803 3.8372443 -5.659305 3.0081644 4.046354 1.0311458 -10.371038 1.0258198 14.328096 6.912825 -0.575295 -3.73133 4.853857 12.82099 -4.415002 -4.987782 -4.7307754 6.079444 10.206343 -6.138344 -3.983622 1.4540075 -8.220182 -1.7537884 10.149605 -3.3743572 -19.291046 3.5150366 -3.1287296 1.0639873 8.728138 1.4265225 -4.4190254 -8.654053 -1.8639512 2.596893 -4.2545643 -3.144422 10.396121 -6.5167074 13.200559 5.813514 -3.0591 -6.239799 -1.6461589 2.3665671 7.369649 -4.7246466 0.21792361 -1.4526052 5.242193 -0.17046875 -2.1385782 6.1055713 4.324848 -2.4750798 -9.706412 -5.445735 2.762433 -3.4805977 -8.713209 7.8337274 0.50569004 0.32800734 4.6397347 1.616581 1.2272041 0.7242766 -9.430424 -2.5986586 3.6530118 -5.2922444 -2.4715285 -2.075142 1.7188303 -11.254503 2.1470516 4.0812087 -1.1730039 1.5778571 -1.2561668 -5.0093355 5.7595077 0.34067047 -2.4393954 10.81133 1.3859234 1.9440153 4.2222714 0.2619966 0.0964507 5.8576317 -2.2098827 -3.0300047 1.4996691 -9.985669 -4.8372455 -1.2444133 -5.438673 -2.9167497 9.487406 -7.8048368 4.400076 -8.623359 6.5003724 10.820904 4.717226 -2.8087363 -4.250524 -0.73578525 -1.2288576 0.36957547 1.1745595 -2.8585396 -0.75748086 -11.003022 -8.692543 0.59637815 1.9791236 -3.8650641 6.567516 0.3496654 -3.2346325 -0.57854724 2.565513 6.805156 5.041789 -1.0621746 -3.9315736 -2.2608068 4.7424726 -5.7222815 3.865491 -8.283114 1.5272754 -7.9067345 -6.1412697 5.7855754 -7.7692385 1.0493127 1.5530623 1.5079782 0.9680884 5.338528 6.1763153 -3.368759 0.4066594 14.278048 10.890563 -2.2066214 6.1729 6.192873 1.9156944 -3.0736847 -13.567534 -8.234053 -6.4832487 8.130693 7.6252136 -6.223269 2.0708253 0.17013852 9.313755 1.7516068 -0.8079575 1.4965632 8.051852 -3.2563477 3.5190525 -5.329683 5.0212884 -0.21412522 1.8616456 5.6718354	Topopyrone B is a naphthochromene that is 4H-naphtho[2,3-g]chromene-4,6,11-trione substituted by a chloro group at position 8, hydroxy groups at positions 5, 7 and 9 and a methyl group at position 2. It is isolated from a fungal strain Phoma sp.BAUA2861 and acts as an inhibitor of the enzyme topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antiviral agent, an antineoplastic agent and an antimicrobial agent. It is an organochlorine compound, a naphthochromene, a member of phenols and a member of p-quinones.
25588	-1.796278 7.377575 1.0807415 -3.6498585 -4.17005 -9.210815 -3.5329232 1.5932149 -1.4726069 0.53225505 4.513363 -7.0229993 -2.7364202 2.768924 -0.3400049 0.8409678 -1.1274924 -1.7834121 -11.223419 4.4685483 -6.5125313 -6.349955 -1.6309919 -5.2479463 -3.0166733 3.1332033 2.048688 3.2485528 -1.8836886 -6.84919 1.3591483 -4.273422 -1.3656085 4.5575595 4.8421097 4.675849 -2.118313 4.1784225 -3.3016722 3.790688 -4.4748573 -0.44444495 -2.018323 -1.8797663 -3.238103 1.835022 -0.12209808 3.8044858 -2.5765715 6.0766373 4.6077013 1.9309244 1.4683952 1.8107897 3.8142037 1.0267389 2.559815 4.2478538 -1.3426222 -2.3468091 -0.096499994 -6.140847 5.2106514 5.3965964 -2.06287 -0.01956588 4.34559 0.6037392 -2.7952752 0.955498 2.0792015 5.5274243 -3.5035613 0.5396489 -3.801723 -0.79109347 -3.7896624 1.4243482 0.98977053 3.7184641 -3.8079858 -3.9442797 0.37767148 2.3964276 2.594329 -5.6344094 3.0387964 3.944469 6.6304536 0.81736493 -0.70060486 -4.592469 -0.46802658 1.9011463 2.4471252 4.8593497 0.08158289 1.4153955 -3.6252367 0.7815071 4.2540836 0.1946854 -4.3882213 -4.999439 1.2330834 -4.028926 -4.9184785 6.434642 -0.65438753 -0.22987781 -1.4803821 -4.7204714 -3.3004777 -1.10399 2.9467452 -2.2196133 -3.2317774 3.4443285 2.8467603 3.8753364 1.6937876 3.1756468 -6.4978867 -0.2645706 1.2091213 -2.0157712 4.632728 7.878165 -3.7810717 0.696311 2.8922138 3.8894677 -4.860259 2.5565643 6.725421 -1.9703727 -2.0259986 -1.1295018 9.495157 -0.29901493 -3.4878473 -0.8044844 0.11661689 4.022881 7.673285 -7.602411 -1.1860768 2.6904385 -0.98462325 1.1093134 1.103728 -0.31566876 -7.8854046 2.216771 2.6107361 2.179762 5.3062544 4.183013 5.316829 -1.8289628 -4.2969203 0.13934919 -1.2817903 -3.3260577 1.6371177 0.351373 8.732563 -0.9853282 -0.8356206 2.8904305 -0.38384584 5.7350626 2.604414 -2.48616 -3.616229 1.5524907 9.013957 7.674747 -3.8167548 -7.1586933 -2.1105676 -2.1779232 -6.9250655 2.7342348 2.4902248 0.19675428 0.04179684 -0.5677198 4.3140316 2.913232 3.2764146 4.7792625 1.7924554 -1.8181205 1.6243834 2.5165954 2.5619397 1.8476194 -0.40925542 -2.2554283 -0.64417744 2.9100769 2.8243217 1.8360783 3.881864 -0.6386765 -1.271281 -0.032138303 3.1494591 0.5481239 5.7397227 -1.1880771 -0.68287224 2.2953148 -0.5542904 3.0303302 -3.3735487 0.602073 4.9019213 -2.695434 -1.7666658 1.0705523 0.3318524 3.8473845 -5.7018347 -0.7995987 -3.0433137 3.6746745 -4.151565 4.6166296 0.80418634 3.029077 -1.7188938 0.71131665 3.3143072 -4.7213655 1.4213179 0.33019525 -4.6337194 -3.2023447 -0.8541504 -0.4301052 1.6573861 -1.1956558 6.868711 0.8629867 -3.0818899 -1.6138076 -1.9348588 2.3280408 4.8531 2.7002685 -0.5530317 5.231905 0.10730684 -1.6896616 2.349784 -2.2144172 -1.146105 3.5358448 2.2149768 -3.3452578 -0.34886205 -1.1652362 -0.16998607 1.5666289 3.7267659 0.039692804 4.9228606 -4.5967693 2.6838553 -1.2375195 -4.6182156 0.23968206 7.445197 6.4928513 -1.7173771 -3.8906658 0.384248 0.555324 -1.0673835 0.8022522 1.5379992 2.257272 8.40321 -1.3556585 -2.7030215 1.4200865 5.3786674 2.9064176 3.489623 -1.8549111 7.187596 -7.8721757 -2.0929759 -6.702457 -3.619907 0.5530483 4.490068 2.6798909	Glucoheptonic acid is a carbohydrate acid that is heptanoic acid substituted by hydroxy groups at C-2, C-3, C-4, C-5, C-6, and C-7. It has a role as a metabolite. It is a carbohydrate acid and a monocarboxylic acid. It derives from a heptanoic acid.
70680347	5.228422 21.223536 3.3636754 -5.8581176 5.330584 -25.210958 -1.0104659 16.021338 6.116338 13.485711 14.701954 -14.144743 -0.1603894 7.5760574 5.994336 -9.0930195 9.307586 -1.9225941 -33.491394 16.831398 -19.588894 -17.793474 -20.739445 -16.34731 -16.513943 6.5460377 5.3766847 16.928099 -7.633397 -15.939743 -1.5487459 0.3526203 4.40847 18.05733 18.703625 7.642534 4.6301813 18.879074 1.8899691 3.929371 -13.192326 3.2326038 -4.901415 -7.417918 -20.408876 0.61040455 7.536007 0.70908 -4.1197248 9.997228 20.678658 -1.2865318 11.590664 12.196511 18.686884 -3.747251 2.195066 -1.0841583 -8.11811 -12.903554 4.9081197 -11.504825 12.489551 16.990421 -7.8854194 -0.13575968 5.8769383 2.081895 6.0937467 4.367814 1.1198584 9.841083 -22.744432 8.816572 -1.2208481 1.7165655 -19.533875 7.787872 5.8376317 7.457228 -7.9437346 -10.645208 -1.5429022 10.054313 2.175686 -3.4264882 11.337197 7.35596 15.098424 -10.058544 -4.5967426 -1.1987879 6.5093303 6.112528 -6.3218956 -0.71118486 15.597201 -4.44744 4.7589593 1.6177106 9.655385 8.570617 -12.528973 -2.5516715 -0.45747727 -3.0377283 1.0430546 -1.045745 6.071255 22.897963 -17.89566 -4.493231 -12.454607 -2.574416 11.890781 -2.992735 -1.8266103 2.6346376 11.302025 14.001409 15.663866 -1.6033813 -25.361317 -1.2211993 11.029399 -20.43031 29.763237 14.652166 -4.0645695 21.190779 13.50214 1.2798598 -18.942875 20.329723 27.183172 -0.36868846 7.3163023 0.09462775 29.335266 17.268984 -1.5844805 -4.8980293 5.3176284 17.705374 28.039104 -22.653667 -8.073822 26.306211 -23.930721 5.390439 16.325092 -0.03176503 -24.889357 3.8730078 -7.0912056 5.4311457 21.304564 20.997147 24.821512 -13.273261 -16.5337 0.28986403 -23.19379 -8.453068 7.8981347 -13.184528 32.96225 12.449016 -17.112541 -2.517957 6.5005174 10.195423 13.378539 -5.7798543 1.7077177 -6.300424 25.731659 10.409618 -1.9734075 -3.241421 2.727522 -3.9464028 -7.206923 0.05552412 16.145506 2.3974476 -3.1593943 -4.136298 1.8916736 -2.2006276 17.942698 11.364336 4.1879168 -5.9381347 -5.5520325 7.8510237 4.6781473 -3.1155343 -2.262784 -2.7182174 -8.842416 -10.563713 13.445134 17.660433 1.6991616 2.592139 3.249566 -2.9045928 12.714642 14.935524 5.03593 6.396115 0.93138766 3.981018 4.201485 12.260445 -7.863722 8.951974 13.677346 -0.5672132 -3.0865352 -8.572271 -9.324258 9.687643 -17.553484 -9.63944 -5.008669 3.9102426 1.5225601 -2.3696141 0.42200983 12.916841 -8.878906 -5.5228972 -1.3278533 3.2370837 17.137747 -3.7527099 -4.087653 -5.4478498 7.4696784 0.08743766 -2.4377995 -5.3362694 10.638616 -4.5744233 1.6408874 -9.202766 -4.8857155 -1.3756617 15.523652 8.257634 5.8866725 1.0254661 -2.9933984 8.845842 5.357805 -21.147478 -5.0403113 -3.145641 -3.5435665 -10.881589 -5.110215 -2.1477897 5.190833 -3.8874326 9.92542 3.309226 9.323256 -7.5967703 -0.674112 7.1479497 15.231214 -1.2330707 22.774529 4.6576495 -3.3869624 -12.769748 -1.3496616 1.890805 1.2768235 -6.469064 -7.444728 -0.2881686 12.747644 -11.524871 0.016410895 -6.180936 9.767873 -5.7552633 16.046741 -6.4477777 15.769694 -6.6412544 1.9804462 -18.007526 -2.1861172 8.36769 9.237563 7.067372	4-carboxy-2-thioxobutanoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 4-carboxy-2-thioxobutanoic acid. It is a conjugate acid of a 4-carboxylato-2-thioxobutanoyl-CoA(5-). It is a tautomer of a (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA.
137333838	3.132893 4.124286 2.0599096 -7.483312 0.30692208 -5.684726 -2.622085 5.8911295 -6.069712 4.7287283 6.272208 -8.616352 2.2939157 -2.9247687 -2.0750828 -4.553771 -1.6604947 5.731396 -9.199246 -0.54041904 -6.067115 -4.7931137 -0.50293696 -13.663834 -3.2953176 8.125936 1.6977233 9.070048 -5.8253427 -5.7808223 0.35882115 -6.1688643 -1.1492136 5.5904574 8.339987 6.298286 -4.5899954 12.9482765 -2.7467163 8.904195 -1.745153 -10.171721 -0.5157996 -1.6983901 -9.54686 1.4313763 -2.5159388 3.0408986 -1.9475547 6.092931 8.062257 4.235087 6.4963965 6.314586 4.7093387 -7.1884284 1.6336051 -1.0765114 0.7881168 -3.0144956 -1.6507162 -10.469638 0.62683713 12.240907 6.070989 1.4151944 0.1605158 -1.7051679 3.417564 -3.9187312 1.2212365 -1.5824981 -5.063977 4.809226 -3.0392075 1.0435653 -1.2153538 5.5415773 1.903599 1.3421427 -7.19776 -1.9924499 1.0276606 7.0065126 2.136601 -1.4333382 2.6197038 3.4478145 11.446803 -5.49371 2.6755686 5.87228 5.854564 -1.9040489 -0.2571426 -0.5089444 0.8002452 -0.25438136 3.7854185 7.215739 5.6558433 4.435742 -5.788091 -1.8883625 -8.456061 5.213776 0.6380606 1.9630694 4.1887264 8.53227 -5.1486225 4.6150856 -8.736357 -1.6686215 1.4861047 -1.0057245 -1.935562 4.1610265 7.2250867 10.165506 12.84525 3.2802079 -5.2599616 -0.65574837 4.1774683 -15.3185215 7.2861605 12.506681 -0.22198972 6.0746427 12.445052 -7.2096066 -4.5734572 3.6485307 7.3817573 -2.8446963 4.4927278 1.8735824 13.890443 -0.802598 -6.51677 1.3536098 1.0937839 6.115548 10.933335 -15.593444 -4.38494 9.964325 -7.6810517 0.86121523 1.3924981 -0.5397277 -8.257915 2.588801 -3.9201124 3.190986 5.793095 9.5712 13.919069 -0.2534032 -10.56572 3.8856106 -4.557489 -8.00466 7.9115663 0.32496262 5.157896 9.344667 -4.9185576 7.4079366 3.108385 9.627749 -1.5508213 1.2822967 -2.1331437 -0.81099504 13.472476 5.448226 -11.680894 -13.597302 2.304286 1.7934669 -5.3892775 1.594669 7.319318 3.9691212 -3.1455066 0.27388397 6.052724 9.593872 2.6790783 13.886904 -2.8440177 -1.3979897 -0.8443356 2.8383512 1.7417539 6.678415 5.0741568 1.1930537 -6.4102516 0.07219139 3.6992252 2.8437092 1.9591388 -7.9785094 1.111596 -0.2531645 1.6424291 0.65612257 -4.0968194 -0.5521288 5.2022 -9.083711 1.5146915 -2.1476603 -7.0097632 -3.1988654 8.248403 -4.166731 -3.5756874 6.9727125 -5.4904976 4.8562746 -18.923035 2.2501812 -5.4585834 -0.24594632 -6.8754883 7.804272 0.62445927 2.6222117 -4.7859583 -4.3389764 1.917729 -0.645933 11.0831375 -0.97141516 -4.5196795 -0.22827296 -1.1953838 -2.9962735 2.8975554 -2.5263443 3.6395378 3.8787627 1.5136137 -1.6797311 -4.8590746 8.862558 7.017345 -0.4053928 -1.4583414 4.013898 1.0163367 -3.5796077 7.390663 -7.8450065 -6.524016 -4.169992 2.250366 -5.7876177 -1.3729694 -4.202373 4.5775394 1.2086637 2.0579638 -5.9949417 8.916164 -3.5696228 -4.870633 -3.8373857 0.95748734 3.4847445 1.0557821 11.1040745 -2.672262 -3.2312562 6.6836324 -5.1735787 -6.301941 -0.014442831 -4.3248487 -2.0309234 9.5141535 4.647897 1.3045624 -1.5922686 6.9060297 6.775205 8.908186 2.8633506 6.0114617 -1.4131628 2.944341 -6.6410537 5.0835934 -0.10201833 4.6448317 4.3395014	2-hydroxyerucate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyerucic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from an erucate. It is a conjugate base of a 2-hydroxyerucic acid.
135921682	2.614837 14.204477 0.27295503 0.6372667 3.5182836 -19.752625 -2.611825 9.281949 12.855861 5.7591205 5.7539816 -10.740085 -5.9208403 14.862359 4.8943605 -5.075057 3.845038 -3.1727736 -26.532196 10.813071 -12.570162 -14.399308 -15.067256 -4.7858953 -11.949184 2.200637 -3.2843962 9.012009 -0.45071524 -10.087275 1.1949813 -0.13495053 3.700671 8.616413 18.198778 2.0315557 0.4130914 9.417931 1.0111662 -3.8899305 -8.914827 4.3662524 -2.1246428 -5.525738 -7.5581594 0.016060233 4.3494954 0.8109534 0.46689028 7.142596 14.482487 -5.3733387 9.1057005 5.1719017 12.26841 -3.8189356 -2.8849905 -2.7613325 -9.703373 -5.1730204 3.3156278 -4.7428026 3.5803213 6.1907916 -5.720134 0.9010103 3.9187284 6.356554 1.7745776 -2.0934925 1.9098377 4.009425 -14.189045 2.062275 -0.99797463 -1.4899015 -14.558996 11.678702 4.9455657 6.9949346 -5.524149 -9.025608 0.33968478 4.637608 -0.48833087 -1.3612118 12.067066 4.548236 9.522342 -8.03209 -3.606205 -1.8197738 2.3547604 -0.41491193 -6.9796643 -0.011991516 9.538188 -0.6405538 2.2367964 -1.725181 6.112885 0.88939685 -13.351446 0.74719757 6.35869 -1.3301747 5.3741918 -2.52221 2.812499 9.093691 -11.100713 -0.7257575 -2.322226 -2.6942918 18.182388 -3.0310068 -0.29908633 -0.7122559 14.37734 8.272995 13.654165 -1.689476 -21.374842 -1.9250635 10.004598 -16.963308 22.159428 9.562795 -4.906382 12.604291 6.3316803 3.2407436 -15.182235 13.547159 24.554268 4.0630703 9.780958 -0.5760134 15.8278 15.474419 0.33914417 -4.950389 1.8024961 8.621244 20.83738 -6.418539 -4.2985196 20.145823 -15.990337 0.8951218 13.070009 2.794648 -21.895124 -0.913721 -2.6268737 4.475132 17.850565 11.375632 12.544136 -8.369065 -8.26019 0.80402803 -16.921684 -3.7152178 6.390732 -10.81455 25.738344 7.6656256 -10.552688 -2.6747591 6.4911 5.6323752 11.049846 -6.71073 0.92917633 -3.3091073 12.043022 4.972732 7.5968785 3.2648141 -5.5006037 1.3491513 -5.0401983 -6.079074 7.4029202 -5.865325 -0.738729 -3.368194 2.6402092 -4.802192 11.973414 5.614531 1.1585243 1.3292593 -5.8402066 4.412769 0.5711337 -5.686219 -3.404812 -0.24537861 -2.211679 -8.679485 8.026372 13.110561 6.936909 5.201999 0.7653149 -5.743037 8.051893 9.474804 2.8623302 3.1717849 -3.484213 6.162631 -2.9446015 8.483363 2.5655363 6.5216327 4.3197784 -4.7372184 -3.339883 -16.062616 -4.7419286 4.2197895 -8.22482 -12.045234 -5.2978945 -6.7933564 4.2161236 -4.0049257 -1.240046 8.39057 2.1435242 -0.34219396 -2.1539023 0.115664616 13.1743965 -2.4720767 -2.808763 -5.074723 1.0921348 -7.73538 -5.1811695 -2.3605328 8.088568 -1.0441473 3.505492 -4.4256873 -0.025681645 -3.8489447 7.0504746 5.163315 2.3175004 4.2744093 3.2971597 10.523977 -0.2970886 -17.080828 -4.25378 -0.76365507 -5.3727155 -2.9265904 -2.1742764 1.4763669 1.0307108 -4.4873548 2.9002762 2.864603 4.1736603 0.49082956 1.2743596 5.7228785 5.710804 -3.703624 15.977315 5.6989446 4.965029 -8.838708 2.324787 3.9040906 3.3237505 -8.834673 -3.5688348 1.342596 7.6449566 -11.6213255 -3.4961643 -6.5875626 5.642866 -3.0253472 3.4648812 -3.4470701 14.00296 -5.825277 3.0096662 -10.684058 -4.4255824 0.7699915 0.23801568 5.3818274	GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose; major species at pH 7.3. It is a conjugate base of a GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose.
647	2.0024586 6.3197694 -0.70409954 -0.637791 0.21825846 -5.7010984 1.671416 4.071817 2.1596048 3.754013 5.0083404 -2.3355575 0.47175804 3.9020634 1.7810731 -1.634985 2.5737388 -0.05278589 -8.328528 2.9159038 -2.213729 -4.7872057 -5.2150226 -2.2967951 -4.728764 -1.0402807 -0.15333003 5.976256 -1.8413897 -1.8802088 -1.1069348 1.4978489 1.3235036 1.6380011 6.2297473 2.2193382 1.8568816 3.360653 -0.32556057 -2.8148646 -0.87008095 2.647127 -2.1903064 -5.0279684 -5.214325 1.1022364 2.6364584 -0.7464498 0.11069352 0.78529304 6.129269 -2.613489 3.1679378 4.1330266 5.3496523 -1.8760881 -1.7778188 -1.3094001 -4.1315303 -4.7935505 2.2076511 -2.474245 3.7038112 7.058887 -2.4827733 1.7683134 1.0622221 -1.6917591 4.3564672 0.8529011 1.7240151 3.6319907 -8.043972 3.085083 0.7028477 1.1027819 -6.232086 3.1183836 1.062856 -1.0797148 -1.7174956 -1.6792388 -1.8425242 4.3027103e-05 -1.1414409 -0.4411617 4.2582097 -0.24741898 4.054691 -1.5932256 -1.7049688 -0.603021 3.7879703 0.20672143 -2.4081423 0.6637302 6.5698366 -1.9495454 4.379446 -1.0134406 5.1929636 2.0006232 -4.7074246 -2.1020648 -2.1852777 -0.5502646 0.24790959 -0.8971941 3.4248126 4.908166 -4.3161902 -1.4524364 -3.2296803 -0.4495964 2.9837105 -1.3317727 -1.7761171 -0.045327246 2.6523862 3.0015879 4.209379 1.3607495 -4.863905 1.9836669 1.598267 -6.195453 6.623575 5.1197224 -1.1382927 5.6200647 2.3151283 1.9056263 -6.598564 4.8721757 7.6912107 -0.62034196 4.505519 1.7406309 8.811316 5.206471 -1.1828018 -0.54913265 -2.191361 3.7677243 6.356108 -8.829778 -0.8242413 6.5029774 -6.9155006 2.514428 2.4590545 0.95695037 -8.914648 1.3905869 0.8759167 2.2852387 5.699657 7.6303306 7.0838466 -3.50823 -4.588141 1.2367169 -6.4733715 -1.9294801 1.0229596 -2.3792455 6.348316 2.4755855 -4.8844676 -0.71922743 4.2722054 6.6728916 2.7278836 -0.74860555 -3.0753605 -2.4808748 8.464278 3.9226098 1.742114 -0.08858013 -1.9752733 -0.3823181 -3.7446856 -0.7538096 3.90024 0.91854423 1.1229312 -1.7372146 -0.026627775 -1.9277197 2.0827525 5.9860883 3.7000115 -2.2378843 -0.27774036 2.7367907 4.272044 -1.454814 -3.1040685 0.8241001 -3.5462213 -1.542892 4.5941324 4.3680315 2.4274125 1.842181 -0.06774777 -0.8816839 2.6381063 4.3134117 -0.35228354 0.5897875 -1.3558077 -1.5159771 0.10796073 1.0502268 0.51486015 2.4917514 6.2443256 0.33621266 -2.9840398 0.38756025 -1.7598712 3.1758003 -2.672594 -1.6866633 -2.642347 1.5939167 -0.29389834 -0.18051347 0.34953177 3.4287088 -1.8292758 -0.8204093 -0.943661 -1.08267 2.9329276 -3.2312965 -3.441636 -3.640794 0.7787859 2.1181211 0.5687221 -2.510904 3.0997114 -0.028798133 -1.7990351 -1.1440461 0.6344688 0.34088796 1.0034484 0.61921024 1.0605419 0.39724845 0.73385954 0.88611734 -0.56247735 -5.1909027 -1.0732594 0.7933402 -1.8647208 -2.9686296 -1.31158 -1.2624989 1.9384625 0.059706315 2.4952092 0.46361098 0.8580652 -2.1606567 -0.7867193 1.3616034 3.2527966 -3.456076 4.1598225 4.160498 -1.687823 -4.6415358 0.95400614 1.5062722 -0.0035883784 -0.4366777 -5.1296234 -0.73288584 1.8633764 -4.4855933 1.3161069 -1.248749 2.9316611 0.085330136 2.777089 -2.6985636 2.487244 -1.195406 0.03410758 -3.0557256 -3.300674 2.7643676 2.7848377 3.0971167	Prenyl diphosphate is a prenol phosphate that is a phosphoantigen comprising the O-pyrophosphate of prenol. It has a role as an epitope, a phosphoantigen, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a prenyl diphosphate(3-).
443076	1.6496918 7.225736 0.287041 -1.6187207 -2.716292 -14.9308405 -5.235364 -2.0458212 6.471337 5.4890156 6.214008 -8.69891 -5.3839493 14.225717 5.565315 0.8549568 10.363281 -3.9439921 -17.422358 11.741589 -6.921022 -10.152153 -7.4996185 -6.214486 -8.675691 3.8822472 -0.042527407 14.764926 0.6656367 -4.223208 3.1833994 1.8854178 4.0985494 9.286539 13.008135 0.7398071 -2.0523276 7.3885045 -0.23605946 -0.53659403 -10.024048 4.5285983 4.7562017 -2.903762 1.9885901 -5.0590997 4.4476986 -2.572802 -1.3206123 12.42833 7.239349 -4.7221437 7.0035753 0.46793482 7.7836137 6.7552094 -3.3374872 6.994037 -3.5019004 -0.41990274 2.4310114 -6.965846 -4.304004 9.11834 -4.4737134 -3.0581086 2.6672134 5.0618362 1.2248122 -4.1973767 -1.5866108 4.5367103 -5.3802104 1.2953835 2.6362607 -8.675229 -12.044403 14.346933 6.1626835 7.1126575 -5.0102916 -7.2141953 -3.2975693 6.2654324 5.2583942 -7.378526 3.670027 -3.3122072 13.6402025 -5.8926306 1.6416243 -5.0277643 -3.6739976 3.2844563 -0.5387656 0.9721099 2.6481836 1.987918 -3.070766 -3.1383138 4.578704 -10.519105 -13.157497 -0.1545121 10.005635 5.530881 -6.3001885 -8.0632715 -2.621067 7.0169907 -8.233788 2.9012856 5.5264444 -1.4064469 13.074441 -10.091437 -0.84018147 3.0260189 8.435922 9.013318 7.270766 3.0375986 -7.3301215 -4.4366527 10.20387 -17.181133 14.666768 7.4889665 -11.569028 8.391341 1.4138172 3.262929 -13.856055 7.078712 18.181936 7.034444 6.272988 0.27188987 11.691385 12.143776 -9.329149 -0.65040827 1.8460487 4.905168 11.089812 -8.031057 -7.892497 8.329097 -8.63847 3.8271437 4.353796 -1.1540424 -10.567255 3.0573003 2.1684988 3.6984985 13.482136 3.935483 11.162691 -7.6529217 -14.363574 1.3952574 -8.254982 -2.7970283 -2.184802 -4.664923 19.917248 6.1215124 -6.7632284 -3.3733375 1.9735422 5.6001225 6.645414 -1.1033529 -1.5741025 -1.4780986 4.598983 11.029866 -4.953463 3.4089353 -3.49201 3.9685304 -12.043528 -1.8216584 6.246501 -3.271892 -1.3293264 -3.5996857 1.9741564 2.3162713 8.641546 3.6540232 5.8777156 -0.95090455 -0.93965024 4.001008 5.860535 -1.0822821 2.36987 2.1841302 5.3392 -0.95156395 6.979206 9.993093 5.3592625 3.8004193 -0.78748906 0.934947 1.4785168 8.518524 -0.4864201 0.646027 -6.1654286 -5.0339985 2.9887893 5.8415337 -0.960731 -1.7390213 1.0211852 -2.515069 5.063656 -8.599467 -5.480371 3.3849523 -1.5106547 -9.869865 -2.6396372 0.0955984 1.6697911 2.4145906 0.78194755 4.29663 4.714837 -0.39993995 -1.3659848 3.6887746 5.179438 1.8996181 -5.6876197 -6.2101955 -6.0597234 -6.038693 -5.7389073 2.0732346 -0.9146621 -1.157658 2.7371013 0.90370905 -3.5341825 -4.7071238 2.8484678 4.818569 -1.4413308 5.432749 1.2478819 8.824741 4.59098 -10.852759 -0.84130406 0.94528776 -8.629213 -2.2821066 -2.9916124 1.691926 -7.5490403 -5.0397344 2.1102288 -0.17674422 6.485085 1.5780072 -0.74302876 -2.4700928 -1.3188398 8.793614 14.900726 2.2669344 -0.6175021 -2.52048 0.5868685 -2.859921 -9.339689 -7.7727094 -1.0007492 2.5470295 5.536061 -10.251431 -7.5549426 -4.0027113 13.073765 3.8787458 2.1530094 -4.2639847 17.156384 -2.019993 0.756183 -13.294429 0.21257678 -6.2475777 5.4495916 7.7920146	2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 2-methoxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a mouse metabolite. It is a beta-D-glucosiduronic acid, an aromatic ether, a 17beta-hydroxy steroid and a steroid glucosiduronic acid. It derives from a 2-methoxy-17beta-estradiol. It is a conjugate acid of a 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).
24771769	3.2574718 11.070966 -9.117492 -11.799346 -8.469927 -6.202479 -5.9792876 10.22711 -0.12280139 10.264867 6.0483627 -22.027937 -0.114439346 13.344507 2.4405 -13.960032 18.794334 -0.27988014 -24.42391 3.3593793 -0.9081249 -21.554058 -8.383377 -9.726358 -8.900319 11.909761 1.7243489 19.547485 -8.728936 -22.148573 -4.2182827 -1.4416678 2.5523462 19.54486 11.549706 9.446039 -6.495678 19.575975 -1.2904973 8.893987 -10.670556 3.0686932 7.827416 -17.675636 -18.756844 0.37564227 -0.2708906 1.0277314 -2.9902482 9.718233 8.386424 -6.6204844 9.8408375 15.651147 7.2607336 12.1003 3.2947702 0.5520954 -2.8041625 -4.4837523 14.782866 -15.442471 -1.8030461 20.492825 -10.852017 -7.8863435 8.729447 16.757544 2.7862723 -3.341126 1.5346713 5.974019 -23.729254 -5.490967 2.4266737 -8.270297 -4.119901 10.443088 10.600392 16.511686 -1.6244459 -12.3067 -1.4136164 17.147284 5.4683914 -1.4475323 1.0634656 5.0643115 10.305631 -12.377853 -6.8100863 6.5352683 5.685348 -0.7801436 -0.5913897 10.049149 3.2455008 1.6035509 -6.5787807 -3.9561915 5.397986 -22.37275 -16.404533 -6.4928203 1.9386011 5.739957 -1.6316444 -11.595155 -3.7253444 17.87961 -5.517342 7.7245927 -15.588559 -11.176727 7.4963274 -4.948008 9.223518 -2.822809 2.8484242 20.86367 9.298496 -0.37220767 -10.445078 -3.9690514 7.983201 -21.094826 21.317732 5.0056396 -3.8931231 14.827447 11.190372 -6.573399 -14.777062 2.1870437 25.317623 6.950072 4.1332784 11.418193 38.070847 18.343267 -12.696763 -4.7016296 -5.8807034 10.713545 11.320597 -26.38704 -16.448088 13.354446 -15.878205 5.1059422 0.41033494 -2.3233633 -32.90006 0.6347717 -2.842901 -1.6517283 21.682444 20.230951 22.812675 -16.229353 -18.888449 6.6886296 -8.377165 -11.657338 -2.0297592 -7.2897997 23.660322 13.083985 -11.159788 2.3698745 1.7702726 7.1792994 8.112756 3.2677538 -3.806702 -7.1978602 13.588367 16.621824 -5.5835342 -1.2254827 5.2800035 -6.686588 -17.12311 -3.7846394 16.482817 -0.861568 -22.89101 15.426058 6.512821 8.802567 26.931858 17.617231 0.20274267 -8.394968 0.60841566 1.628556 14.787088 2.717987 9.691005 -2.6391237 -11.129595 -2.1003442 4.8664436 21.177233 -11.6506405 -3.269971 11.277343 -2.3179643 9.469794 10.256974 3.3381999 17.725735 6.53242 -14.282523 20.477623 -3.3180602 -9.4342165 -4.06945 12.004937 4.5236545 5.750329 -7.189663 -16.116356 13.006576 -24.072271 -5.9487667 3.7946343 2.909401 -1.8407551 -1.9548084 3.6222503 7.2688355 -6.946466 -21.892853 4.337312 7.1970806 21.281864 -2.755395 -3.5220408 -12.415097 3.660055 4.325182 -16.429804 6.255332 -4.5680337 -17.426651 4.4071045 8.381589 -5.540602 -6.9842544 20.960123 4.477668 -14.425544 3.7706025 1.2605128 8.648417 21.363895 -7.9258385 -1.6218047 -17.222658 -2.7156217 -19.024176 -10.439731 6.680601 -6.415531 5.781542 6.805099 -6.35377 5.6824718 -10.9998255 -7.9323096 8.379375 13.716866 18.30742 9.58389 1.8266847 -4.897011 4.9816113 -11.015546 -11.635036 -16.234406 -1.1291897 5.3930526 -4.3589926 7.1123123 -8.170175 -8.86249 2.6382189 21.469162 -4.7681065 18.969103 -7.337653 24.179928 1.0286528 -6.849007 -25.35163 9.994662 1.630034 14.683765 18.113272	Precorrin-8X is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which eight methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction and decarboxylation. It is a conjugate acid of a precorrin-8X(7-).
10079874	6.189668 20.910679 -9.460238 -2.198565 -9.297292 -36.23403 -19.912445 3.8337147 5.7598124 24.233332 3.8972504 -14.080874 -8.350841 29.82933 11.542526 2.178989 18.416664 -5.6303477 -40.083145 25.180775 -23.388569 -30.176409 -19.979227 -12.71518 -12.445876 7.783817 -1.1044463 27.37033 -2.6971438 -18.427254 -0.8786751 -8.01159 5.381989 20.927057 28.674046 4.653589 -4.9084516 19.076427 -9.243314 4.9063897 -16.840805 9.791388 17.545784 -2.7475517 -5.3137527 -12.577871 8.576238 -3.7671168 -10.005731 26.60691 24.063894 -9.360306 22.172495 -0.52904 15.041847 9.912413 -6.0749016 5.188972 -9.965796 -0.9952464 14.160714 -16.9809 -6.5459824 20.067125 -13.142694 -4.3518195 3.8592496 25.76822 -4.938912 -8.990559 -0.020908356 16.99179 -22.40177 1.0541697 4.0590897 -14.32 -20.967636 24.162235 11.040796 21.926775 -14.19516 -12.102703 4.7658863 16.149591 10.066783 -18.908108 12.424691 -7.4979534 28.95306 -15.559577 -0.48859644 -4.107299 -2.5557659 7.9502463 -10.74908 5.650678 -2.3415177 0.74058354 -15.026295 -9.60226 2.8291335 -15.561122 -26.10263 -5.060912 29.647554 1.8387285 -5.0596437 -11.698241 -8.015213 11.003389 -15.52176 -5.4690337 -2.9416254 -1.3351982 31.1138 -15.852851 7.314705 6.2584066 21.604733 14.929442 13.574147 -0.60386664 -23.180426 -8.308019 21.220427 -32.392784 34.252625 16.034813 -20.254124 17.386824 19.095642 12.92679 -29.301088 19.067898 40.690228 9.332251 8.040863 3.3754134 16.53211 28.597128 -6.1439066 -3.583875 -0.8658128 14.270778 27.87812 -9.222167 -14.357176 20.938099 -19.232035 5.019183 17.13471 -8.289083 -32.666203 7.005968 -6.1732035 2.5439703 29.736967 10.412957 18.106123 -17.09815 -24.401201 0.71614546 -17.641317 -7.5905046 4.3582373 -10.808631 40.424946 16.921791 -23.7684 -10.769706 0.6241016 13.8856325 14.910099 2.4725447 2.2643335 -5.8385954 13.679759 19.642101 -6.669592 4.9449935 2.510481 2.863625 -22.63615 -5.65581 12.852014 -10.193337 -17.198797 -0.7982508 4.35577 6.3325887 23.872541 8.365147 5.795748 0.20544343 -6.4574637 11.0068655 16.78503 2.222558 3.67157 6.3541784 0.92954946 -20.477768 13.316179 23.975327 10.819143 5.995964 6.5819006 -11.278982 12.06048 12.43943 8.534898 8.0114155 -2.854059 -2.599289 0.70046127 14.085649 -5.1580586 -1.5935955 -1.838541 -20.267536 3.857268 -20.447462 -6.584715 6.7130675 -19.097626 -19.268715 -12.454692 1.0821584 1.2410662 -0.8208387 10.759203 12.5988035 11.328072 -3.9233227 -2.2075322 4.4363093 17.89179 -1.279984 -12.151692 -19.612253 -11.985346 -11.882237 -14.049208 2.2828753 -1.0022311 -7.3523407 2.629371 -5.49273 -12.760565 -18.30306 16.039349 13.511314 -4.369189 12.605126 6.5811667 14.088043 16.586254 -22.37566 -2.9419084 1.6897182 -18.817865 -3.8732734 -17.354637 0.3472429 -14.770644 -10.503355 10.770965 -2.7656271 10.108462 7.748181 2.97292 0.20822854 -2.8279042 9.794833 23.903042 -0.35130918 5.19525 -3.1845891 -1.3370216 -3.3816185 -16.654089 -12.861048 0.9771724 13.216153 12.960317 -24.349144 -12.803652 -2.469472 19.266588 7.5407553 -0.06306459 -10.896581 34.289497 -6.942729 -6.1118484 -31.704428 8.747046 -9.0809765 1.8611541 17.358152	Candicidin D is a 38-membered ring lactone containing seven (E)-double bonds between positions 22 and 35 and substituted by hydroxy groups at positions 9, 11, 13, 17 and 19, oxo groups at positions 3, 7 and 15, a carboxy group at position 18, a 3-amino-3,6-dideoxymannopyranosyloxy group at position 21, a methyl group at position 36 and a 7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl group at position 37. It is the major component of candicidin, a mixture of antifungal heptaene macrolides obtained from a strain of Streptomyces griseus. It has a role as a bacterial metabolite and an antifungal drug. It is a macrolide antibiotic and a polyene antibiotic.
29986450	2.869 3.4606125 1.4830108 -2.885676 4.1138268 -4.5650287 0.07711759 3.6723964 -1.1084703 2.7411418 5.2273426 -4.4960084 0.2384066 3.4638355 -0.011684552 -4.8871727 -1.6567428 1.231777 -8.824484 2.1550593 -4.299103 -6.5892873 -3.5284622 -4.8473525 -5.2700953 5.0247526 -0.28599167 7.118325 -3.179334 -6.2910566 -2.156323 -4.2885494 -0.40408683 3.6226661 5.699783 4.134735 -0.99305326 10.942682 -1.0545563 4.047827 -3.6029642 -2.8994474 -1.65928 -2.1702473 -7.692935 2.3508394 3.1014419 -1.5270445 -0.36655724 -0.48442817 7.104292 -1.7479391 5.664881 1.1381861 5.8979225 -4.358211 0.80401295 -1.8756963 -2.675831 -3.8351061 1.1895053 -5.2937675 2.6726966 5.050035 1.2592348 1.8117319 1.3662449 -2.313855 3.560324 -3.075613 0.51608956 2.3552172 -4.6113443 2.8137536 -0.643494 1.8335056 -5.794957 2.0463192 0.3986496 3.0458622 -2.6432157 -2.659646 -1.3287624 1.0506878 -0.4048322 -0.56208277 3.5993333 4.0844045 6.2060223 -0.5258458 -2.804463 3.3708806 3.9421725 -1.2398942 -3.7572803 1.7096745 5.056436 -0.85736907 3.2197332 3.4415755 4.211604 2.779432 -1.6465598 -1.1107813 -7.8522167 0.8855695 0.86856985 -4.5768957 4.4522634 8.112247 -6.2234554 0.47645408 -6.9945173 -0.09320806 5.6371646 4.6536565 0.36552912 0.26381364 2.4102435 4.1970754 8.612172 -0.4485472 -7.0724435 0.64694285 1.3555123 -13.754597 8.647981 8.547482 0.527221 6.0922666 5.926716 -4.598259 -4.2642193 2.796068 4.466165 2.3687587 4.6572313 0.45155382 10.750714 1.3637273 -3.0621824 1.8558642 0.034374066 3.7010045 9.3612385 -8.13556 0.3735661 9.092728 -5.3793 1.1236773 3.892526 0.78122985 -8.738377 -0.5400876 -3.1235473 4.2125587 3.4761705 7.218674 9.374449 -0.9070636 -5.7311854 4.525988 -5.607729 -4.5493083 6.2484565 -3.6353502 3.3689675 6.4396234 -4.0436063 4.8620563 6.1295023 7.9709373 1.865744 1.0958818 -0.51413924 -1.5815158 11.98738 3.3439372 -2.528957 -7.016421 1.6799176 1.8171111 -4.044088 -4.417369 4.0307593 1.5305823 -3.987994 2.2911444 0.69963276 3.746388 6.4714575 9.7930765 -0.735505 -1.4011923 -2.3665679 0.2269573 0.5400823 3.5548234 0.30682075 0.176037 -6.8042364 -1.9084864 2.605638 3.244887 3.3367555 -0.7815989 0.3394469 0.06240367 2.656105 3.5446258 -3.032738 -1.7816299 -0.69223064 -3.633245 -1.5667479 0.79867274 -3.1791224 2.3363576 6.816868 -0.26010048 -1.5425406 2.3011408 -3.684623 1.1391664 -8.213798 -3.6284895 -2.60859 -0.4928975 -0.541934 1.6336528 1.9870489 3.743197 -3.2943106 -3.5497353 2.6046176 0.25232562 7.179891 -1.5987939 -3.4466276 0.18103601 1.4844794 0.33858046 1.5557252 -3.8698413 4.3117743 -0.2190255 0.3546963 0.942163 -0.3024478 1.9770497 1.8974714 3.4017944 2.0767148 0.8699126 -0.16970752 0.57261676 2.5613966 -4.6213818 -2.7959738 -4.3213625 3.3239412 -3.620471 0.046232387 -4.179199 7.0267925 0.3342611 0.69268185 -3.2485974 3.495659 -2.5435538 -3.7355375 1.2702144 6.556818 1.0529008 4.6955996 5.630045 -0.026029691 -5.179677 0.90638435 -2.435644 0.3997561 -2.9706483 -4.282855 -1.7773807 4.552231 -0.54474366 3.265351 -1.5213803 2.256579 -0.124224246 7.337659 3.0563567 3.2947485 -2.9504898 4.3229685 -5.0621805 -3.416344 4.6289635 4.4614434 4.298001	6-(O-phosphocholine)oxyhexanoate(1-) is a dialkyl phosphate anion formed by deprotonation of both the phosphoric and carboxylic acid groups of 6-(O-phosphocholine)hydroxyhexanoic acid. It is a carboxylic acid anion and a dialkyl phosphate anion. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid betaine and a 6-(O-phosphocholine)oxyhexanoate.
22833666	6.792741 21.320484 4.7140803 -8.979316 8.584649 -25.528564 -3.5014029 17.848131 3.071509 14.065533 16.500877 -17.691217 -0.6373061 6.825478 4.5702424 -9.890587 6.353985 2.020488 -36.315548 13.163866 -21.606812 -18.7361 -18.323673 -22.132172 -16.58638 10.967915 4.042193 20.571661 -9.838072 -15.806888 0.5901375 -2.1176999 3.6874378 18.299807 21.281153 10.040663 0.9730258 25.658173 -0.70495373 6.6329985 -13.654426 -3.7278218 -5.1388574 -8.761647 -23.80261 -0.5514545 5.6728597 1.9430742 -2.1096034 13.070568 22.751633 1.3795353 14.494877 13.894824 20.09928 -8.864175 3.6082497 -1.8582054 -7.5275145 -14.377905 3.270167 -17.532433 11.856398 22.678383 -1.4286957 -0.95914555 4.4915524 0.92279947 6.660164 3.1813054 0.034567975 6.0024004 -22.47003 12.391536 -1.2806995 2.901468 -17.312912 11.909631 5.702985 6.4152527 -11.440881 -10.248445 -0.5017673 12.452101 2.8302972 -2.4868557 14.138466 7.7717686 21.613684 -13.32498 -2.924883 2.171695 10.2896805 3.0352159 -5.200366 -1.4132605 15.13221 -2.7748454 9.214235 7.394744 12.647061 11.548836 -13.968349 -1.6394919 -5.5742197 0.8545175 3.0473769 1.1352544 9.239701 26.192467 -19.524225 -0.36387604 -15.293083 -3.4548807 14.062676 -3.4571552 -3.1096704 3.7525854 15.855356 17.900316 22.469929 1.1649084 -28.978325 -0.79852945 12.610775 -27.869663 30.907507 19.136194 -2.5879843 23.265886 18.611195 -2.9401429 -19.237234 21.169262 29.670874 -0.9355852 10.582452 2.2153594 32.91334 15.645601 -5.162881 -4.4483204 4.7907505 18.657455 32.30933 -29.548138 -10.008394 31.27447 -27.764017 5.2016754 18.079945 0.22947198 -26.305075 5.801897 -11.104041 7.885665 22.74194 25.838799 30.893135 -12.059548 -18.560781 1.9165219 -25.513357 -13.176043 12.425943 -9.8835125 32.57625 16.51383 -17.439287 1.5419948 9.023311 15.907301 11.323721 -6.002578 0.10764846 -6.6251345 30.867147 11.411661 -9.0084915 -10.634256 2.1646984 -1.9732091 -8.653828 -0.97502255 19.409378 4.3020415 -2.6852956 -4.259693 5.3830576 3.0411167 16.390852 17.548481 1.506474 -5.12549 -5.3733544 8.289768 2.5122316 0.48112577 0.26417553 -1.1723425 -11.597331 -11.127398 13.9591875 17.483103 3.509011 -1.2292985 2.7082996 -3.3060782 11.300015 13.245203 2.0062048 4.159821 3.5059252 -1.5742908 1.5132991 11.557588 -10.0339575 7.675333 16.863579 -3.4512022 -5.6306868 -5.918359 -10.681488 10.579104 -25.463778 -8.877942 -8.387406 1.7378289 -1.9701744 2.0019262 -0.77024627 12.960459 -10.267613 -7.4337907 -0.9636956 2.6003218 23.366816 -3.1360188 -5.33335 -3.855635 5.2522163 -1.7869112 0.46963832 -6.0668263 13.370697 -0.37809557 3.374755 -10.586544 -5.7696967 2.4925518 16.887585 6.9218974 4.2625933 1.8535631 -1.7518586 6.6952143 7.045428 -24.30317 -9.428332 -5.3775935 -2.6683075 -12.116574 -4.9768844 -4.8986096 9.376023 -4.2482696 8.710034 -1.6873415 12.677231 -7.8939166 -3.2079477 3.5367239 13.588189 -1.19774 21.308832 11.514618 -6.1594863 -15.414654 4.016427 -0.30044478 -1.1597632 -7.321626 -9.426195 -0.915888 16.508795 -7.78524 0.9684663 -6.6782327 12.273646 -2.2702188 18.298897 -3.0642607 17.717613 -5.2992525 4.4876986 -21.07299 1.1885136 7.8277287 8.976303 10.105303	Pentadecanoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentadecanoic acid. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pentadecanoic acid. It is a conjugate acid of a pentadecanoyl-CoA(4-).
51351781	-1.3495907 18.138704 6.208789 -11.572909 -1.4456921 -39.738094 2.3977866 7.8348117 17.897226 16.574976 8.917359 -15.834643 -10.957015 14.123919 12.217207 -14.554592 11.643441 -14.006698 -53.33466 15.751827 -14.567641 -33.363056 -26.733522 -19.650892 -22.689589 3.3916135 7.727914 29.843811 -5.0444884 -18.652977 1.74628 -4.9266725 5.755251 19.65487 41.665848 6.8653383 -8.379985 25.172525 2.3203948 0.59275043 -14.658261 3.8964062 -4.5770583 -8.52732 -17.23717 4.203437 0.36655813 13.863106 -3.2864194 39.144726 25.12567 -10.414025 27.234648 12.772997 34.985878 -6.4019666 -8.747462 12.53737 -10.928322 -13.420177 13.119235 -21.042742 5.8551507 22.825027 -13.731038 5.5063725 12.967161 1.3774545 8.994101 -13.091792 6.4590364 13.77781 -33.704285 11.132832 -4.273428 -9.107281 -39.70714 23.22355 3.4462972 0.85488814 -24.202284 -13.296492 -13.188733 8.616188 11.182725 -5.41377 21.13997 5.0056515 25.281061 -8.319411 -4.221277 4.222808 9.618298 6.6424956 -7.2706637 -7.065008 23.887064 3.891639 6.6817636 -5.84896 23.417969 2.2320883 -31.926588 -6.1204405 6.2585588 10.060633 -4.005254 -1.2359889 10.112877 19.101677 -21.11112 10.536425 -7.6662846 -3.8327816 25.406458 -17.915567 -12.013851 11.532828 25.132174 27.056501 28.897516 8.347977 -17.484474 -0.2782452 14.484024 -52.76347 41.77509 27.82141 -22.1196 25.54431 10.183123 5.113209 -34.441265 37.07135 46.814133 4.991814 11.001361 -1.339232 50.284817 32.257744 -21.146954 -1.3975382 2.8980825 17.271935 47.797222 -40.660637 -13.987844 37.59717 -38.027134 6.056846 11.075321 7.943428 -35.70117 12.673358 5.2165146 8.476756 38.887024 34.08336 52.10176 -13.3080435 -46.727207 6.432831 -22.838106 -12.168106 14.887283 -8.242884 51.239166 24.432789 -31.384125 3.445839 20.579351 34.311165 13.7157135 -1.5622911 -13.271812 -6.3053126 40.799847 33.917274 -9.540942 -14.157956 -17.801971 6.064743 -24.870094 -0.4354287 10.663276 -1.6693412 0.75906384 -11.974093 8.132041 2.3962479 13.3503065 27.086384 8.221997 6.420663 -0.04777108 13.337168 11.282217 2.2215338 3.6727998 9.282812 -5.013208 -3.8433638 16.477295 32.604675 10.047882 -3.1801374 -1.1043148 -1.9660417 5.034181 18.257753 -3.6803203 -3.701871 -14.09113 -16.008518 -7.664608 12.378864 -2.0494084 0.72648245 21.248793 -10.524406 -6.467145 7.701943 -10.201515 21.225904 -22.555828 -12.358962 -21.4545 8.328769 5.264563 13.524169 0.3852715 9.315334 -1.3912373 -5.8316827 2.0097816 2.9941406 25.993002 -9.229229 -29.301672 -18.871796 -4.4972196 3.5581374 1.6179061 -12.254143 15.864139 7.7716866 2.0163639 -12.345021 -8.137871 4.813163 10.3087845 5.2591295 -7.061034 10.94682 12.138162 12.140032 5.3249393 -32.959248 -14.018487 3.645736 -11.817225 -21.31771 0.59619164 -4.4913206 9.180727 -0.97590137 15.298639 13.800828 23.501245 -9.05307 -3.3258693 -0.9971842 9.4665165 2.208848 30.992887 32.473095 -3.4212596 -14.806035 17.735836 12.22363 -7.789756 2.7036262 -5.5916934 -1.7308528 26.126455 -18.419575 -10.576259 -10.240467 30.663626 11.890078 20.87068 -5.5369954 35.668186 -4.2528725 8.525466 -34.67839 -5.7970014 0.75695384 18.185165 11.841648	Alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
643723	5.1376 3.2480314 -0.64791757 -3.5052161 -5.297898 0.5242497 -3.731892 0.25433028 -1.862849 8.601531 10.133509 -5.694665 0.25485834 8.488829 3.002939 -1.5743444 11.956349 -1.960428 -7.230056 1.1688107 -1.49746 -7.9940796 -6.3742228 -0.12782973 -6.9709854 1.5110779 0.56353396 13.170885 -0.9715963 -5.913355 1.4022543 1.5861689 -2.8667283 3.991706 10.794936 0.04264891 -1.2279814 3.948677 -2.92202 -0.65081215 -2.8387642 1.019625 9.635748 -4.901912 -1.6731288 0.12508962 -0.21835142 -1.1563641 -1.5256798 2.8380418 4.9643645 -4.983507 3.6033244 1.6842269 1.5104277 7.813594 -2.3120875 6.3119574 -1.0051849 -0.8751227 6.4921513 -5.131736 -2.9545152 12.999115 -2.9653366 -1.7773762 2.54923 2.0973086 3.638233 -4.381401 -2.9782171 0.14645687 -7.430257 -0.9187756 3.464195 -1.7196906 -0.74735063 8.961068 3.4320505 3.181021 -3.8252122 -0.21732573 -0.8977467 8.000366 2.3038745 -3.1419036 0.7533571 -5.4686637 8.93995 -3.684429 2.8654974 0.67441356 -0.9883883 2.2718265 -1.1563373 4.418587 -0.9070806 2.5480425 -2.677231 -1.6574733 2.8928115 -8.945474 -4.919046 0.9663438 2.2326825 5.5557013 -4.6109457 -7.2616615 -1.812323 6.7310123 -5.615747 4.3361807 -1.5837102 -2.5179696 3.554016 -4.6788673 -1.3739794 -1.513377 4.1873574 8.511653 2.6881447 3.4539149 0.8278169 -0.3387463 6.8185115 -10.511441 6.739881 1.0561211 -2.2061918 6.3916287 0.36732012 -1.2139993 -8.9322405 2.4838862 6.4837646 2.3485777 2.3392053 2.6142912 10.235157 6.553777 -4.8292046 -1.1644043 0.41194087 4.367061 0.6327399 -8.58479 -6.176606 4.767423 -5.111959 -0.9430651 -6.853325 -0.515134 -7.7870946 3.8676043 5.4245625 -2.5065067 1.3984731 5.7980556 8.2383795 -5.275242 -4.2463126 3.5323617 -3.453543 -4.376399 -7.226154 2.055307 5.8019958 4.784471 -4.859731 -2.3216372 0.8758275 6.769833 -1.626236 0.82774246 -3.931254 -2.3712425 0.005790949 4.8584447 -1.7781632 1.290721 -3.4304287 2.6739366 -6.6401277 0.19799037 5.534283 -0.70470834 -6.55091 1.0429144 0.53435796 0.7370033 5.9250236 5.496071 3.3590527 -5.602034 4.419778 1.6651064 7.898813 -2.143085 2.817012 4.178117 2.820514 2.7993982 4.4635677 6.862453 1.3123273 1.3032758 4.743569 -1.3693376 2.3506744 3.287621 -0.64084053 0.081394315 -3.0163584 -7.7158732 4.2134137 -1.0472424 2.3319876 -3.8351097 2.2246625 3.226329 4.413491 -0.24008164 -4.541066 -0.15094957 -2.9612129 -3.3778481 -2.9966986 0.88280666 0.25329718 5.6436386 -1.3307015 -0.5510515 2.507259 -4.3254 1.7176467 1.8141961 2.8133948 -2.671436 -3.5532973 -10.25406 -3.1985085 1.4939474 -3.4191065 -0.39039767 -6.120392 -0.035694465 -2.0415363 4.5294094 -4.0004807 -1.5645143 1.8456281 1.0937448 -1.3852296 1.0646011 1.9845383 5.123491 5.052058 -3.8630614 1.2241342 -1.4681791 -7.0000525 0.109944806 -5.9797244 -1.6126055 -4.1100097 -0.914825 3.7824233 -0.06087562 5.5915456 -2.0618145 -1.6894189 -2.6855025 -1.6031307 7.4338355 2.5642462 -0.3055102 -1.7457845 3.977608 -0.77694905 -5.4690995 -11.41776 -0.491234 -3.0826232 0.29069757 -0.30227244 -3.8687963 -8.834613 -0.6641971 9.173478 5.3400745 4.5244637 -0.91110355 9.51073 4.790314 -4.2789216 -9.165563 1.5025746 -0.6400827 1.2999061 5.5344234	Cis-abienol is a labdane diterpenoid in which the labdane skeleton has double bonds at C-12 and C-14 (the former with Z-stereochemistry) and carries a hydroxy group at position C-8. It has a role as a metabolite. It is a labdane diterpenoid and a tertiary alcohol.
86289129	6.2197366 18.660452 5.2550683 -12.164856 3.9269311 -22.724775 -2.9950848 12.445229 -2.0492425 9.399653 12.897441 -16.828686 -1.351091 0.7603432 -0.9575118 -7.190701 3.65808 8.747395 -31.749556 7.5988746 -14.319103 -14.051025 -5.828109 -24.564295 -12.7866535 14.327705 1.6168516 20.654823 -10.620714 -12.633536 1.8039712 -7.9090576 -0.94939613 15.512878 25.016094 10.4527025 -8.305946 30.24754 -3.030063 11.041239 -11.434071 -12.859889 -5.5561934 -8.733379 -23.837103 0.96519196 -3.1921744 8.727184 -3.2162564 19.7123 21.05169 5.8816075 16.374235 11.225122 19.111994 -14.548112 -0.00090515614 1.2867975 -5.040734 -9.418861 0.3611879 -24.637644 4.789055 30.072737 6.615743 2.7809181 1.0214813 -0.7852868 9.994611 -6.796743 0.48077393 1.2508976 -17.868576 15.100696 -2.739675 0.3223458 -13.84872 18.597294 3.7243676 5.554786 -15.237839 -7.919483 -1.680874 13.57187 3.7565267 -0.78326136 14.036234 8.407759 27.813818 -15.124559 3.9958963 9.154325 12.597845 -1.6178547 -1.8703345 -3.4742148 13.376653 -1.7033359 13.945979 10.748759 17.27663 10.532221 -17.859756 -3.071171 -13.482725 8.501282 4.2532754 1.9217966 9.284872 20.97032 -14.321416 10.06898 -14.677253 -2.7953663 9.672586 -3.7878282 -6.863081 8.70614 17.688984 19.731575 27.649696 7.1450357 -22.112541 -2.234006 11.123637 -37.588932 23.929201 26.864988 -4.1550965 20.184805 22.249958 -9.208332 -14.657397 16.731184 28.235754 -3.322805 14.504649 3.6433923 33.345123 9.273693 -14.427707 2.0640402 0.8670598 10.509416 33.076786 -33.08267 -12.415956 30.658752 -24.096308 4.659873 14.023789 2.672015 -22.063095 5.415317 -10.259543 11.663811 23.262283 27.073265 39.175797 -6.7121687 -28.328056 6.4310665 -18.954344 -12.976039 16.582226 -1.7360812 28.210623 20.47234 -17.302979 12.31603 15.345867 24.01673 2.4921343 1.0392071 -5.81247 -1.4729846 33.514313 14.203329 -20.449816 -20.621904 -3.2048948 3.2693782 -13.975459 2.2112432 15.744801 6.6911554 0.4504185 -3.210402 10.498552 13.337734 7.978157 29.513712 -0.021686345 -0.9747238 -0.8284879 7.2668376 6.237005 12.879193 5.7664933 3.3890488 -15.018137 -3.4269998 12.295436 13.419341 8.670607 -10.339691 0.92884094 1.7094724 3.781804 10.121943 -6.416805 -1.5896946 5.49918 -17.034204 -2.0592825 1.5652504 -13.404976 -1.3117344 24.082521 -9.082719 -10.4787855 8.168741 -10.865054 15.084907 -35.06323 -2.7846444 -14.956218 2.4278142 -9.33625 12.638162 3.7987092 7.8034 -10.306798 -7.9145575 -0.4485002 1.420684 30.031797 -2.3932009 -14.801508 -2.6229353 -3.6631558 -4.588875 5.386623 -6.0727916 12.309738 5.6531186 1.788485 -8.129381 -5.99505 12.691645 13.225962 -1.3190327 -5.0159144 5.4251037 7.396672 0.45316425 10.1378565 -23.791025 -15.103515 -3.5654624 -0.40976042 -13.021677 0.238641 -8.75476 14.692095 -2.748476 5.5311456 -10.780708 16.960665 -8.757264 -9.682426 -3.7974086 5.353841 -0.39378163 11.370339 30.998444 -10.035983 -17.264046 16.5584 -4.392284 -4.836434 -5.55128 -8.969601 -4.9498053 20.302069 2.003838 3.1146092 -9.136613 15.324812 9.828985 16.191084 -1.4847214 19.912834 -2.7466218 9.170002 -19.360134 6.3964357 -0.98160434 12.466094 12.4373865	1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-).
16046111	-0.7288827 4.022592 -1.3856343 -2.0098526 -2.6024446 -9.251406 -5.8569207 0.8126576 1.5748284 3.5079486 5.408688 -5.9945955 -0.7089839 9.460581 5.311841 -1.811773 7.099282 -0.86635804 -11.929515 4.976939 -3.2681336 -7.3060026 -1.9607402 -2.9712415 0.35747826 -2.2707808 -1.0822628 6.5350432 -1.5398502 -4.206889 -0.7633692 -2.2379627 3.086773 4.5886345 3.1624284 3.4345837 -0.7833271 4.888815 1.5928749 -0.07912923 -1.7972424 2.7607603 2.3326335 -6.9250293 1.7512251 -2.214768 4.16477 -2.1851835 -0.23453133 6.1230645 6.613929 -1.7870382 3.7345154 3.659051 -0.55393803 3.4007614 -4.2451787 -3.033743 -3.3752637 -1.854779 1.7734364 -3.0497053 -2.8745828 3.9884923 -2.5180311 -0.3759815 1.3416964 4.399133 -0.4902472 2.3896077 0.6819694 0.31978855 -3.0799286 0.9788012 -0.1565981 -3.9711447 -4.8382144 9.762566 4.9842677 7.997963 -0.10004522 -4.9533863 -0.49777716 2.9283483 1.8067471 -3.4634771 0.0046054423 -1.9928399 7.4058647 -3.030375 0.22657762 -3.3332777 -0.3799225 0.8078211 0.8287505 2.3856587 0.92891234 0.76511276 -4.43299 -1.1009156 -1.4233714 -6.392806 -7.280624 -1.6055276 5.8685846 1.966136 1.6133553 -5.691232 0.4584247 0.4413075 -4.1102114 -0.6660353 -1.8778358 -0.5117829 8.310293 -3.1751418 0.9208485 -0.84897333 3.1244893 5.278615 3.39486 0.3507958 -5.5973845 -2.3192914 6.8127027 -7.713735 5.7550926 3.7130058 -3.8291645 3.7164023 3.241158 2.267408 -7.4464107 3.4647074 10.00841 5.038949 -0.8199462 -1.4479473 4.029697 8.160305 -2.6553586 -2.2058046 -2.095656 3.6653821 9.297732 -4.490518 -3.2625585 1.865821 -4.2204857 -0.2754063 5.905619 -2.7335155 -11.40824 3.1481524 -3.0586126 2.0897017 5.539436 2.3743653 2.451089 -5.837161 -4.116369 0.40884453 -2.1593888 -3.8545582 6.156126 -2.7490492 12.253356 4.9452376 -6.61366 -2.6720495 1.6893355 5.1590858 4.887718 -1.3580626 1.2967223 -0.6395285 4.634042 1.5451416 -3.4176621 2.1418962 3.034326 -0.94161665 -8.214474 -2.2208571 3.0780838 -1.9932497 -8.084915 4.156933 -0.040580325 0.8882825 5.5842433 0.074935324 0.39940822 -0.5715493 -3.5602593 -0.80834216 6.686196 -0.6501492 -0.8262362 0.36026645 -0.13150887 -5.9908924 1.1301179 4.9828033 0.7357105 1.2909609 2.1618896 -1.743273 4.7712755 3.8321924 -2.4239798 4.671693 -0.82133746 -2.1785486 3.5161495 0.9968778 -2.337309 3.1882572 -0.06768951 -2.827576 1.4995272 -6.414288 -3.4099307 -0.6317448 -4.8873405 -2.7014751 4.892715 -1.1509188 3.1607282 -2.9618838 4.913265 7.8689656 2.0419104 -2.223282 -3.001339 -0.3181183 -0.15979174 0.39758402 -3.2512143 -4.50486 -0.30055895 -3.97411 -5.7335315 1.0029875 -0.5732346 -3.3661625 1.9319859 -0.06877503 -4.7438364 -1.1600735 1.8360597 3.3759062 1.2819843 -0.08301378 -0.4325428 1.0029855 2.3779898 -4.530982 1.8333822 -4.3052454 -2.6421723 -4.564868 -3.7030346 3.7228818 -5.2863703 -1.375755 0.035574988 -0.629251 1.0939248 2.8652523 4.3254676 -2.7770283 -0.8250776 8.913477 8.021338 -0.51927364 3.0607042 4.622355 1.1322315 -1.5365212 -9.147072 -4.814944 -4.5515943 5.8138485 4.157351 -4.009449 0.85799575 0.61261207 6.6245604 1.8360902 1.8168263 -0.20658974 10.005436 -1.7324493 0.4902197 -5.6831713 3.0194442 -1.9585412 2.6499317 5.753573	Globosuxanthone A is a member of the class of xanthones that is methyl 9-oxo-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8 (the 1R,2R stereoisomer). Isolated from Chaetomium globosum, it exhibits cytotoxicity towards human tumour cell lines. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a member of xanthones, a member of phenols and a methyl ester.
135911931	0.52516526 10.759702 -5.0374594 2.172524 -1.6365463 -6.201655 -8.455871 2.4841683 2.4523258 1.5140307 5.7700987 -6.998777 -1.4946445 11.796483 0.13696459 -2.1085036 -0.097650334 2.2238157 -12.763111 4.2030993 -6.253837 -4.6924605 -9.800072 -2.6408348 -6.928362 3.091245 -1.6004808 3.1459925 1.9090834 -3.562696 3.6712325 -3.5335732 4.5240965 9.0676365 9.174811 2.4633274 0.7827544 1.1237 -1.320297 -5.4361553 -2.4614048 -0.9502456 -1.2980337 -1.4848253 -4.2935305 -0.76927805 3.975184 0.49708262 -2.3614666 1.3440809 7.3163304 -3.8668566 3.7869346 5.327116 2.2331927 -1.7812018 1.0877113 -1.1217906 -6.060486 -0.72620875 1.4691676 -1.9857633 0.7499788 5.741343 -2.665035 -2.8319275 3.9761572 7.498288 -1.3934821 -2.6172054 2.281497 0.44794208 -4.7157636 -4.472627 0.18500467 0.45625162 -3.970975 5.1427703 7.414472 4.1323495 -1.70729 -7.347016 3.9124386 5.4669724 -2.9870794 -2.515798 5.539902 1.1756803 5.068957 -4.513736 -1.609481 -2.9600677 1.0680865 -2.5653415 -6.489517 4.426262 2.0837414 -3.8781796 -1.2077363 -0.45718566 3.4256861 -2.594139 -9.910199 -2.7813792 8.639036 -0.18586501 3.7453039 4.1615887 -0.7940304 2.2762148 -3.3595111 -2.8060508 -0.8738104 -3.0769997 12.289127 -3.2602994 -1.1743438 -1.8128852 8.693793 6.6595745 5.3374996 -0.2052829 -12.467312 -2.8309908 6.5791125 -5.5365252 10.391796 3.6657515 -1.9346896 5.6813993 1.2710538 1.9030467 -9.077109 1.6401975 14.704937 0.36426085 7.2596807 -0.011380538 8.46794 8.330589 4.4196577 -5.9301634 3.9558337 8.9843445 4.9907384 2.2006667 -2.273404 9.330847 -7.2092514 -2.4332912 3.1073134 2.9884691 -14.297178 -1.8263497 0.55978465 -2.6101775 11.060636 2.681375 0.409668 -5.7312093 -2.2760873 -0.30622938 -8.616364 -1.5458972 5.3581614 -6.824603 9.682353 3.3622801 -2.787173 -2.926637 -2.4278047 -2.4224725 5.5386796 -7.550919 1.2969893 -0.62870085 4.459358 2.4927094 4.0980988 5.139929 -3.4909408 -1.7390629 -2.6844363 -2.178743 5.156891 -4.013338 0.7704038 0.449642 6.774021 -3.0525537 7.750415 2.5011683 -2.9414368 -0.73911244 -5.969127 3.4451141 1.239459 -3.3473382 0.9324699 -1.6478668 3.0628786 -3.0546446 3.1119628 7.5109577 4.1963496 2.820946 2.4108036 -5.44332 4.87552 1.6932415 3.8063917 4.807889 2.6697338 3.255527 4.5900817 3.3825634 3.5753617 3.5667179 -2.8063424 -2.2482116 2.6577113 -15.517913 -3.6184142 0.19332227 -6.204814 -5.840032 1.1042497 -8.349914 -0.23330371 -2.8486888 -3.4974697 2.3882751 1.6481538 2.622734 2.8905046 -1.5301362 3.4744325 2.2761652 2.4607542 -1.1157707 3.9295647 -10.515765 -7.60215 -0.4156779 2.5443585 -3.2052114 4.869735 0.36016244 -1.5657562 -0.707466 9.886568 2.099666 3.3671987 8.437743 -0.021185584 3.2840843 4.3757706 -8.795582 -2.2242746 -3.3069017 -1.844787 -3.2503884 -5.0888586 3.455085 -6.0446863 -1.1370001 1.1599071 0.41833037 5.5405955 2.1347077 1.9260404 2.3581462 0.10033625 1.4336764 9.21527 0.24478373 7.194629 0.68285537 -1.8913393 -0.255571 -1.1655563 -4.9966164 -0.84114605 4.2826743 6.402914 -6.15082 -8.014706 -1.2691466 3.5328426 -2.2058258 1.2020254 -2.9626522 9.649103 -5.431212 0.8665625 -6.422408 -0.3387384 -2.8822374 1.3960677 0.5272755	7,8-dihydro-D-neopterin 2',3'-cyclic phosphate(1-) is an organophosphate oxoanion that is the conjugate base of 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate, arising from deprotonation of the phosphate OH. It is a conjugate base of a 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate.
121596721	2.0535738 3.9748166 0.8385076 -0.43120384 -0.28383338 -3.1456792 -0.2561052 3.2266324 -0.13584572 3.1322107 4.5908766 -1.4616697 -0.060723245 1.844716 0.305758 -2.2768881 1.2997879 0.9249738 -3.963037 1.4059212 -2.5544088 -2.8222706 -2.8812153 -1.0128344 -3.3988051 0.47023654 -0.06143037 2.5561352 -1.5871912 -1.876308 -1.5783914 -0.99258846 0.0023369566 1.2228427 4.1336713 2.3300169 1.23968 2.45436 -0.79238415 0.27293462 -1.7951436 -0.5784057 -0.5194502 -1.9251555 -2.249543 2.3572161 2.7745626 -1.1291856 -1.8844548 -0.9719837 4.3251987 -1.2895613 2.6818247 1.2929001 2.5276046 -1.1427438 -1.2156241 -1.512907 -2.7978592 -1.047134 1.0619351 -1.0512671 0.65817237 2.0422537 0.14946626 1.2978144 1.2129691 -0.19834799 2.8832176 -2.1128595 0.6372929 2.0441208 -2.6419477 0.6083966 -0.54117143 0.4739815 -3.3100908 0.96151674 0.61816496 0.505302 -1.2213821 -2.628529 -0.60389316 -1.2008114 -1.0069113 -0.08351596 2.3941605 1.377032 1.7992642 -0.10775579 -0.6754899 1.1428216 1.3812318 -0.5022683 -2.3851633 0.8376962 3.5307992 -1.1205916 1.8227007 -0.3582652 2.5612411 1.2139405 -2.0048947 -1.4485497 -2.666159 -1.1522254 0.018016912 -1.7021977 2.5317984 2.1802316 -3.3585737 -1.6387749 -1.765307 0.13395832 2.4555223 1.2174767 -0.6915171 -1.2978208 1.3139938 1.1124705 3.845685 -0.14507017 -4.05039 -0.12146509 1.454879 -4.010054 3.6172903 2.9652386 0.15118347 2.1648521 1.7410183 0.06054256 -2.6073608 1.6791505 2.4025433 0.31685692 3.5450912 -0.65793127 3.6273339 1.6572987 0.5179418 -0.19524872 -0.8897221 2.2878327 2.9612117 -2.9113858 0.7674321 4.277879 -2.086001 0.58374554 1.9033381 0.893076 -3.9275036 -2.0033746 0.85728383 1.1865956 2.4654827 2.8003027 2.8974185 -0.83376133 -2.2797294 2.4405973 -2.2587354 -1.0741854 1.4998503 -2.1185262 1.7687792 1.0699922 -3.5162072 0.14701095 2.0815947 3.1285374 0.8171915 -1.4150352 -1.01514 -1.5248082 3.486078 0.8961938 2.6681738 -1.2801292 -0.4185419 0.389139 -1.7444078 -1.0287256 0.35673472 -0.8558196 0.67435443 -0.49994937 0.7564173 -0.35930052 0.8423451 3.8939424 1.2584633 0.01143764 -2.1102355 0.6428197 1.9507382 -0.32504654 -2.121197 0.059541848 -3.7965524 -1.4940541 2.582004 2.7874312 1.6031731 1.6780308 0.114866555 1.1065822 2.3198538 2.5439696 -0.78031105 -0.048540026 -0.14776352 -1.2353169 -0.86456656 -1.5651 0.9810412 0.8455316 3.7654963 0.4767871 -1.7111574 0.22026053 -1.6093609 1.6092784 -1.3843925 -1.4411857 -0.37043327 -0.47324324 -1.1825926 -0.5646713 -0.9103352 1.8414707 -0.3454446 -0.12102035 0.40135318 -0.8488481 2.601228 -2.616805 -0.31361017 -1.1093124 0.6982349 0.22294098 0.30485353 -2.504875 2.6967702 0.49327642 -0.78204954 1.4284558 0.9027986 1.011213 0.93372047 -0.054212824 1.0742668 -0.005515039 0.3100773 -0.15425514 0.62796986 -2.9246094 -0.14974785 -0.16509876 0.6059663 -0.6889111 0.5899185 -1.8710351 1.223093 -0.53064305 0.6616196 -0.30301368 1.4308031 -0.7527813 -0.38816756 1.4718549 2.500926 -1.8077704 2.6126776 2.508462 1.0949594 -3.2963076 0.7994359 0.97407615 0.5201628 -1.9517803 -3.7292428 -0.33425316 1.7549562 -1.7789276 0.9032644 -1.4492135 1.0967672 0.7360621 2.090741 0.21002153 0.89649415 -0.75125027 0.8242433 0.357149 -2.422559 1.7071968 1.7342268 1.7062436	Glycolaldehyde phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of glycolaldehyde phosphate; major microspecies at pH 7.3. It is a conjugate base of a glycolaldehyde phosphate.
9568614	-2.3057218 5.79804 -2.9145226 -2.5959814 2.054965 -3.0335717 -6.7165937 2.0333092 -0.99759966 1.1298414 7.976037 -10.221888 2.41999 17.195467 5.3483987 -2.6971033 3.3271506 -0.3461859 -13.143184 6.666813 -4.586705 -1.1308423 -0.08887848 -6.0594225 -4.2106028 0.23754942 -2.1550467 8.527716 -3.2034898 -3.2740195 1.2997475 1.0077974 4.727844 7.6784377 2.787116 5.070074 -0.012187019 4.6073017 2.2392745 -2.9232132 1.3393211 2.7427735 -3.1906824 -6.2849164 -1.10025 -5.061837 7.9666944 -4.6714425 3.1094 4.349807 5.249476 -2.9958453 3.6018898 5.467315 1.176514 -0.9296468 -1.291475 -5.3231244 -6.1952424 -2.4351733 -3.6791961 -0.80405146 -1.2529814 3.7914119 -2.1205544 -1.4992477 -2.5907512 2.5985346 0.022266477 2.464407 0.87951446 1.3807759 -4.020523 -1.66107 -3.2119849 -0.35993817 -7.2441025 7.250693 7.9443445 8.391534 1.3351152 -3.6054487 2.3442888 2.3016088 -1.7531127 0.72343713 0.1352686 -1.7617363 7.466875 -3.6700077 -6.7723417 -3.4371603 1.3848432 -0.10992806 1.506494 2.245345 3.05428 0.7950846 -1.9224663 1.253767 -1.4471338 -6.958847 -5.4728026 -1.6469882 2.7075548 1.7245139 3.6008263 -6.750496 1.8275096 3.8479536 -3.8659132 -1.7815562 -6.133401 -3.6826928 5.790558 -3.502822 5.000527 0.27421254 2.992591 5.1071396 6.148037 -0.6354405 -7.7680078 -3.3008788 8.627753 -8.451666 10.876383 1.2723382 -1.5152391 3.837687 5.764116 -0.78085065 -8.689205 2.4277246 9.251742 3.7294874 0.18681374 -2.5833297 5.57016 8.995273 -4.852783 -2.173507 -2.247154 5.881817 9.49497 -6.5588045 -1.7742106 2.7236538 -8.685912 2.4566445 6.1232924 -1.0442394 -16.004587 1.4708984 -2.8595028 -0.20130897 4.8980775 1.9443331 3.6838593 -9.403702 -2.4390242 1.4560788 -5.6121926 -3.7503293 8.217153 -5.908049 7.295801 7.2569056 -0.9114995 -1.1147993 -0.15415908 -1.4553318 6.6381435 -2.6897023 4.225034 -4.319207 4.69616 1.1641426 -1.3778251 0.27130497 5.5541654 0.7613412 -1.5029936 -4.2204046 7.4538913 -3.4154494 -8.528637 4.1945 1.3759431 0.400123 10.300875 0.5705884 -1.2229321 -4.1044464 -4.9474845 -2.27767 -1.7722964 -4.743023 0.7085506 -3.05764 2.271147 -5.8849277 3.4448435 2.9483993 -1.5872504 2.4175289 -2.7282076 -1.552542 8.1373005 4.8056726 -3.541037 9.313827 3.6143322 4.310521 5.6708183 3.7531946 -0.21430138 8.140907 -0.8409711 -2.7436688 2.0790484 -11.974441 -7.6524005 -2.242039 -9.740149 -2.2917109 9.256772 -6.785207 1.844762 -5.381856 0.07145101 11.163202 0.16821834 -7.014411 -0.05032137 2.6208467 0.17674103 0.42383316 3.1380205 0.97513264 3.0230265 -6.023687 -2.205084 -2.730537 -0.6119391 -1.5517869 5.8856964 0.54201245 -1.9406958 2.404618 -0.8300771 4.4623075 6.7631383 -0.15664184 -4.828363 1.1920776 3.331387 -7.536605 0.8006654 -6.678092 -1.4899547 -4.011371 -7.2937818 5.190613 -6.406195 1.925924 -2.4555101 0.8177624 -0.41142917 4.451154 1.3847885 -0.815089 3.687497 7.1484566 10.244327 -6.6819143 6.4766955 4.302253 3.2606702 -3.2829926 -7.519693 -7.6672373 -8.128631 7.025812 6.1526747 -3.846445 4.3988304 -0.21584141 4.6990666 -3.6998253 2.6058714 1.9119445 7.1875815 -5.4266253 1.343198 -4.0906196 -1.0656848 3.266262 -0.72497594 3.6944566	Esomeprazole is a 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole that has S configuration at the sulfur atom. An inhibitor of gastric acid secretion, it is used (generally as its sodium or magnesium salt) for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has a role as a histamine antagonist, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an anti-ulcer drug and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a conjugate acid of an esomeprazole(1-). It is an enantiomer of a (R)-omeprazole.
53079	0.10487193 -0.52945924 -0.21286365 -2.4583235 -4.660623 -1.5690032 -0.9980167 2.7904954 -3.7906241 3.9050984 4.724117 -0.6039225 2.4210417 2.9516766 1.7603215 -2.500343 7.1824965 -0.20492987 -6.8741035 1.696714 -5.7407665 -1.4426847 1.5215253 -6.602741 -4.118904 -3.123856 1.8818063 8.068398 -2.6013846 -3.0657988 -0.8705613 0.042664528 3.0293036 6.7377977 1.6248565 4.3065233 5.5985785 -0.02868606 -0.9621424 2.627817 -1.5013686 1.2252162 1.045883 -4.7639017 -3.1832979 -1.781543 7.2605877 -2.8100753 -1.227307 3.0316422 5.8325987 0.70762503 3.8599763 1.0737877 0.50872326 4.446471 0.57694995 -3.0993257 -2.196748 -1.5526762 2.8918731 -1.9092429 3.3125138 4.6404996 -1.2664455 0.85511726 2.4246323 -0.089246675 0.6708958 2.285188 -2.5405524 5.883127 -5.364067 3.4357626 -0.23229864 0.808159 -3.8951888 0.6804035 4.1784506 3.2391927 -0.6977281 0.7039185 1.3501391 3.8091846 0.099814594 -4.163893 2.6813507 -1.2168031 6.3188863 -0.10302514 -1.1763394 -5.5798616 1.232329 3.757892 0.83914584 3.8890119 2.0553896 2.5899725 -1.4961115 1.7857137 0.04039259 0.34255737 1.4760573 -1.461526 0.330877 -0.38928103 -3.6686373 0.53039527 1.96712 5.722639 -4.60863 -6.282922 -6.380291 -3.7548764 -1.3268737 -0.71757174 1.6888428 1.5807381 0.547657 3.8309247 -1.4612637 -1.5490191 -0.40323198 -1.4318197 1.6350908 -5.805987 4.6429853 4.7861943 0.898536 5.329664 4.841816 -2.9906101 -6.5743365 2.1913285 1.2795966 0.76307 -2.690707 -0.3808203 2.9726648 1.7352482 -5.3885 -1.7813408 1.4991025 3.9237564 8.551309 -9.344005 -3.0725117 3.2418041 -5.6118627 1.5081083 3.0313556 -6.0772066 -8.029448 5.076955 -0.5694448 -0.4673074 -1.2500011 0.8628059 2.2603896 -4.7780495 0.47775322 0.31699684 -4.219217 -3.003744 -1.4370803 -0.3639459 7.929423 5.7438264 -3.5949535 -3.1638815 1.1501254 3.0810285 2.2851295 -0.034098536 3.813024 -5.865776 5.4728923 3.9873571 -5.8875318 -1.1174991 7.9164476 -2.2437239 -1.4189199 1.839613 2.105911 -0.09578283 -4.987369 2.8834422 -1.0867665 1.0494635 4.307329 -0.39860687 1.1679296 -4.1911016 1.935641 0.7328127 1.7395988 -3.2220902 0.74330837 1.1059161 0.30528778 -4.595813 2.8102071 1.4838941 -3.501675 1.2277273 -0.54259783 -1.514675 4.171652 1.675649 2.1673782 5.0576715 0.0053587407 2.3330388 4.3539534 2.9885497 -3.9639795 3.8565598 2.0298095 2.4474776 4.650519 -4.519571 -2.9159274 -1.7722323 -6.8193665 -0.067867525 2.504846 -0.023232639 1.1466873 0.13532922 2.1641083 7.222449 0.33816004 -0.18509609 0.030347526 0.32710463 -1.5640647 0.5453573 1.5851734 -2.0372236 2.088599 0.45497432 0.76623017 -1.3727331 -0.91556007 0.70359087 2.3959172 -0.5613759 -5.6046357 1.6727448 1.3800895 7.52678 6.0092735 0.961892 -4.786601 0.4838526 1.7889211 -3.2645442 2.2511804 -0.6438961 -1.9620013 2.5622394 -4.925631 -1.7869306 -3.3356993 -1.7452731 0.5453264 1.237578 3.5389287 0.9352162 1.5936526 -3.2168381 1.5693368 5.6530795 7.036439 -6.608519 -1.6592829 5.3840265 -1.3687153 -1.1158165 -7.758168 -3.4059324 -8.378759 3.48616 3.4131393 -1.0024084 -0.74521184 -1.4659513 3.9192414 2.0179195 5.617402 1.5285771 7.5533786 -4.9635863 -0.29229304 -6.2200274 0.6432185 5.9446816 1.0891489 0.595478	Bromobutide is a monocarboxylic acid amide having a 2-phenylpropan-2-yl substituent attached to the amide nitrogen and a 1-bromo-2,2-dimethylpropyl group attached to the carbonyl carbon. It has a role as a herbicide. It is a monocarboxylic acid amide and an organobromine compound.
25837694	-1.2736733 1.4938385 -0.020508058 -2.9542863 1.8705435 -4.675814 -3.1103082 1.136235 -4.5496087 1.8892777 4.297282 -4.045048 1.2911696 5.5711026 1.6296028 -2.419379 -2.0232313 -0.34436125 -6.9651423 1.9394226 -3.8573647 -3.0437763 -1.8347636 -2.962466 -1.386533 1.6347152 -1.1436801 4.5693383 -0.66640323 -5.2355084 -1.7951796 -3.6485336 0.5998249 0.23489678 0.47984403 3.3574598 0.8505528 4.085942 0.9972056 3.7638793 -3.1422298 -0.6798421 0.143359 -1.0168335 -4.5792584 -0.35730502 4.633112 -2.1553504 -0.490333 0.636339 4.9536223 -0.6648612 3.298992 0.3963233 1.9056826 -1.9319555 0.7175395 -2.3263292 -3.5983436 -0.8784468 -0.7011054 -1.2792827 1.6340777 1.8171333 -1.3334982 3.511416 -0.30041724 -1.2881876 0.1274516 -1.1793991 -0.8037436 3.412752 -2.8337193 0.7856002 -0.79158366 0.71196127 -3.229093 0.53540397 0.52737784 4.562833 0.49936298 -0.7755771 0.096292034 1.212944 -0.7860855 -1.5379028 2.7217455 -0.32584327 2.8319938 1.3039904 -2.4041002 -2.5117192 0.8005536 -0.6992064 -1.0052365 2.3526251 0.4767939 1.3087534 -3.909316 -0.11344061 -0.29815614 -0.9518842 -1.3039623 -2.0468488 -2.0768967 0.1465446 0.28602067 -4.1803856 2.4430916 2.5278444 -2.4219925 -4.2137055 -5.1428313 -1.6376885 4.1231003 1.2623585 3.918586 1.8280482 1.2643157 2.286171 2.5371885 -1.4988292 -2.7008271 0.92840344 2.9843545 -8.082051 4.285589 7.1738143 1.1498617 0.50430495 4.807772 -0.9418745 -4.4527745 0.65137833 2.2511241 3.427975 -0.68602955 -3.3812919 3.9874332 0.39313427 -2.099955 1.4799683 1.417504 3.1947594 7.548594 -4.9272466 1.3650215 1.0876437 -3.856411 1.2105209 4.573155 -3.3650067 -10.403332 0.6741661 -1.4879882 0.8295914 1.2441664 0.69416195 3.5444856 -2.9396412 -1.7117031 3.5590322 -1.7549585 -4.85204 3.4439375 -3.6014302 4.344014 4.1876907 -0.32639816 0.5617208 1.007453 2.7311537 2.7041838 2.1823382 2.5941556 -2.367241 6.653289 0.5278697 -5.1872754 -4.7858233 6.386867 0.61255944 -3.5419421 -3.3226564 4.2962227 0.24038523 -7.4406705 3.1775885 -1.403795 1.8917572 8.004803 2.9703104 -0.39852214 -4.0597844 -2.7507417 -1.2767454 0.2602657 2.4712167 0.3976596 -1.1167821 -1.0302815 -4.4174356 0.8268796 0.12752737 1.1390285 0.7142581 1.745089 -1.1331983 4.930787 2.3797321 -1.319799 3.2086718 0.18628494 0.93761843 1.8867121 1.5630195 -3.0355341 3.0620184 1.3548706 -1.789468 1.3803921 -2.461234 -3.8310523 -1.6423478 -5.524815 -0.9156233 2.263822 -1.5148065 -0.45576423 -0.7228835 2.5835917 5.2960563 -0.52263093 -2.556858 1.8352784 0.15692024 0.16109122 -0.8938565 -0.22680323 0.5576811 -0.19115165 -0.78319687 -0.4680336 -0.63295275 0.30496854 -2.2828019 0.16772363 1.2175629 -2.8251524 1.1346291 0.40638947 6.32044 1.8397746 0.89825857 -2.554866 0.12706363 3.1669426 -2.018805 -0.050640695 -4.0344853 1.1008217 -2.306725 -2.966705 -0.36847723 -1.0646042 1.1622844 -0.0029491782 -0.7410885 2.339192 2.002254 -1.0162911 -0.5789311 3.2681472 6.4419575 6.49642 -3.1971056 2.8472533 3.0047812 -1.5927255 -3.1120462 -3.6848347 -4.4383597 -4.075001 4.162999 3.152244 -0.35485792 4.5181675 -0.6841504 2.030574 -1.0760199 5.8738623 3.2485938 3.5494683 -3.71368 0.91577375 -4.0019293 -1.9951328 3.0970786 1.9165125 2.3708732	D-phenylalanine betaine is a D-phenylalanine derivative obtained by trimethylation of the amino function of D-phenylalanine. It is a phenylalanine betaine and a D-phenylalanine derivative. It is an enantiomer of a L-phenylalanine betaine.
70679257	8.399302 19.593945 6.6994863 -8.296215 3.5830412 -25.119122 -3.398267 16.455233 4.6791186 14.688814 17.783361 -12.96788 -0.1850257 6.5372314 5.834453 -12.550749 5.6120586 -1.75457 -30.38822 13.132953 -22.504404 -18.830944 -20.784204 -17.220188 -17.52026 7.1892776 5.235609 17.782772 -8.406895 -16.897017 -3.576412 -3.4900298 2.9262884 16.332054 19.663195 7.9310646 4.3124037 18.515265 0.5521511 7.17774 -14.293238 -0.11784989 -2.9129105 -7.1125402 -17.042791 2.8141224 8.834701 -1.1609404 -6.2626057 5.847262 24.085499 -2.4335797 14.052608 12.0808325 19.408537 -4.2861037 2.976219 -3.1965766 -9.845488 -11.582555 6.8006673 -10.549921 8.22755 12.335669 -5.3094606 1.0074117 8.298621 0.8543695 6.1014333 0.9770082 1.9799677 9.380319 -21.28044 5.2265005 -3.9168599 1.6688043 -20.020853 5.053488 5.3643193 5.6646266 -8.328227 -12.330929 -2.8528638 7.1725454 3.2109854 -2.8773599 10.884321 9.560029 13.1246 -6.680793 -4.9276524 0.13199867 5.1305795 4.6897817 -9.27207 1.1725252 16.087727 -3.3914387 3.9058235 2.1425805 10.284552 7.7505937 -11.015234 -2.5768983 -3.4137223 -4.6759977 0.84575003 -3.3634453 7.212259 21.596655 -17.583607 -5.1537514 -12.531941 -1.937914 14.711736 0.052917376 -1.9540176 -0.82431686 14.017757 13.09272 19.356441 -4.8185725 -23.423803 -0.74987274 10.6987915 -23.173214 28.866232 16.241217 -1.2710786 19.9355 13.014608 -0.44829518 -18.52333 18.593924 24.232508 2.4612982 8.100636 -1.4758765 28.400951 15.142414 -0.54750943 -5.962173 4.4991007 17.755533 27.25296 -22.743433 -4.1762824 25.919844 -20.837025 3.3312392 13.648538 1.5445127 -23.306517 0.4012074 -3.6188982 3.9038796 18.638435 19.771173 21.854815 -10.660514 -15.075428 3.133327 -19.730614 -10.965008 8.186264 -15.188835 27.143627 11.942833 -19.212545 -0.98958296 6.0427437 10.933655 11.323164 -6.564404 1.8179275 -7.3080053 23.383764 11.023968 3.138993 -5.8173614 3.563374 -0.98487365 -7.3768005 -2.390268 11.552888 -0.35176858 -4.552048 -2.2210608 2.8233166 -0.35981542 16.609432 13.678958 3.2226198 -3.2376096 -9.377751 5.223822 4.900057 -3.6436474 -2.931383 -2.390436 -10.384422 -10.971033 12.231636 19.349194 1.3189172 3.768872 4.4708 -2.900031 13.965032 14.776386 2.2534468 3.2598343 -0.52987707 4.1270423 2.19458 9.932075 -5.341744 6.456235 13.607463 1.3064649 -1.1804683 -7.543085 -10.155183 7.8443484 -17.758478 -10.523321 -3.1529856 0.19552015 0.21713538 -2.7086549 -1.8611976 13.495525 -6.800748 -6.7912817 3.1777148 1.9191742 17.951092 -6.0736938 -1.751281 -4.6865716 9.488645 -0.23243842 -2.8996027 -8.212326 11.836167 -2.5604606 3.3056238 -4.8569202 -4.636915 -1.1816378 15.106828 8.417894 6.646105 0.68535334 -2.8709679 8.938572 5.5609775 -19.923021 -3.7788858 -5.0600824 -1.1195354 -9.658573 -2.6372647 -3.7396693 5.667585 -3.0449061 6.856789 5.730894 10.515112 -6.7505465 -1.4108051 8.184609 17.487307 1.4167125 22.740034 3.0809832 1.1290811 -12.57847 -1.5865505 3.1364486 1.9807285 -6.303451 -10.666042 -0.8400035 14.100146 -9.950035 -0.50661427 -7.304694 7.669073 -5.274153 20.3238 0.11892544 14.915571 -6.6987543 3.317991 -16.949503 -4.3363547 9.746717 8.412872 7.5953684	(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-) is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA. It is a conjugate base of a (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA. It is a tautomer of a 4-carboxylato-2-thioxobutanoyl-CoA(5-).
91825574	-2.2975273 4.7848883 -2.0692072 -2.463889 -2.7539098 -5.859413 -6.9638157 1.9675217 -2.3993247 1.7529906 8.22836 -8.2239 2.53249 11.934871 5.576664 0.76647294 6.0784893 2.6860166 -12.173383 4.2117696 -5.503628 -5.883637 -0.619864 -8.211061 -3.8268251 -0.79756045 -1.5143719 11.672571 -4.0334444 -3.0044816 1.5483052 -3.6625545 5.1658487 6.611905 1.6612536 6.4822683 2.796901 2.009687 -2.029034 -0.5373242 -2.7576137 0.45661038 0.8516883 -7.942907 1.2274135 -5.0687566 9.857076 -4.62438 0.34576434 5.64244 8.286962 -0.6389696 5.085735 3.4247851 -0.13104929 2.6495085 -2.8713896 -3.519516 -3.001781 -1.7669264 -1.9044652 -3.9433174 -1.3993944 5.685017 1.3444614 -2.1772883 2.4464638 1.110992 -0.5447443 3.985383 0.724023 3.234965 -1.6509295 2.2873986 -1.0368028 -2.743402 -6.493679 9.593088 9.272509 8.479436 0.962084 -2.6538537 2.7646194 2.4996164 0.06378539 -4.692484 2.7833889 -3.311333 13.652966 -3.1421943 -2.6475456 -7.0367355 0.70507246 0.23651437 0.7205256 5.143871 1.4972744 2.763187 -4.5355277 0.805917 0.27696276 -6.247215 -7.3048377 -4.516787 5.0263486 1.4888767 -1.3761513 -3.619888 2.8107708 4.3307724 -4.5716896 -7.0805087 -5.750182 -1.5466709 7.04582 -2.5113878 1.3956871 -1.4238905 2.692566 5.5790944 2.4345984 -0.5510267 -6.311474 -1.7383322 7.494434 -9.957283 7.4139166 7.510437 -1.1496136 5.2160134 5.0668144 -0.82622784 -9.013178 0.010244876 9.2324095 4.3096905 -1.1919681 -1.0801251 5.0868855 5.403792 -5.879592 -1.7188767 -0.9327637 5.0980206 10.287144 -10.680321 -2.382899 2.5368147 -7.8687997 2.6390905 6.553658 -3.9254396 -16.524986 3.6617584 -1.7560185 1.8480645 6.1363 1.8171628 1.3105267 -6.9226832 -1.3594663 1.4420246 -4.4680004 -5.120881 5.911176 -2.0877602 11.174258 6.3004575 -3.312698 -5.7208924 -0.47370386 3.468323 5.86502 -3.0293577 2.0241504 -4.130015 5.484191 4.0815663 -6.600578 1.2007701 5.8837476 -2.0781229 -7.676738 -3.3318748 5.1817207 -2.2781682 -6.515085 5.00817 0.94785035 2.5760646 6.177044 1.080295 0.51511943 -2.212098 -3.3761864 0.06729293 4.2970085 -3.7447915 -0.059163272 -0.63584185 1.2430146 -8.222121 4.4013767 3.4507194 -0.5664075 0.41833022 -1.9761696 -2.95644 5.9701347 3.2720163 1.3560897 7.0004306 2.0668087 -0.71630865 4.382113 2.282384 -3.062481 4.8510914 0.24752891 -1.4733455 6.7631607 -10.755423 -5.8525214 -3.201055 -9.5140915 -2.7790813 6.682957 -2.7475982 1.2845103 -3.6448772 3.5107074 10.673242 3.7600558 -3.1088343 0.112597324 -0.3926338 -1.6227512 2.270911 2.1123881 -2.1019924 0.85981965 -5.504551 -2.7815127 -0.044257276 1.7866534 -2.3651083 3.027964 0.82709324 -5.335652 2.5426152 3.6928244 9.358839 6.275415 1.6376414 -6.396675 -1.5205328 3.2985363 -6.0642333 0.98185253 -4.8688154 -0.5627262 -3.0484319 -6.837194 1.6640301 -7.993073 -0.815372 0.044966295 0.5097727 3.4774811 3.596174 3.4868367 -4.5230913 -1.9151847 9.402705 12.492353 -5.572253 2.8120296 5.961295 -0.25830886 -2.0876775 -11.901753 -7.9794407 -10.20878 8.29834 9.533557 -4.9187875 0.08202872 0.55653 7.902085 1.0697905 3.252317 2.2679713 11.128502 -6.075697 1.8806359 -7.6132402 1.463541 -0.3301102 2.0538988 4.421532	Olodaterol(1+) is an organic cation obtained by protonation of the secondary hydroxy group of olodaterol It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an olodaterol.
4659569	0.0218108 5.773805 -1.8944262 -3.8955808 0.41367978 -8.472055 -4.955836 4.7979236 -1.2633785 2.7894878 8.187421 -7.772333 1.9224815 6.440419 4.6800447 -0.45936948 2.625932 0.6255696 -8.286978 3.7660701 -4.82152 -5.4059434 1.184924 -6.3772397 0.8298416 -0.69117796 -0.12766463 7.5908933 -3.4737515 -4.396109 -2.3990803 -2.940078 3.8070607 3.9602268 -1.0222912 5.7493606 1.9126549 3.5705967 0.50561935 1.7793945 -2.6825104 0.6703223 0.24649653 -5.405913 0.16646515 -0.46000168 8.386983 -3.9627194 -1.412537 4.3823533 7.0846124 -0.8382429 3.2065969 4.4401736 0.037203327 -0.9580525 -4.285599 -4.667276 -4.2518973 0.46339357 0.05435042 -1.2675242 -0.65074897 -0.7764785 -0.8178181 1.3458983 1.5994582 2.0808098 -0.8991947 3.0793335 2.8560886 -1.5585248 -0.6120143 1.4316157 -3.2861927 -4.4499474 -4.859711 4.795093 9.522695 5.07361 1.8716687 -6.1799407 -0.6278324 -0.9423664 0.01933989 -2.8065522 -0.47616017 -0.8713135 5.7674694 -0.10700403 -1.9843898 -4.0500937 -0.44502926 1.8798443 0.5684743 2.0873551 3.9894123 -1.6589926 -6.5172977 -0.23037693 -1.7276832 -4.0532 -5.7591357 -1.902807 1.5588046 -0.069136545 -0.5922201 -5.520716 3.4325461 -0.4305749 -4.6481633 -2.170986 -2.5248258 -0.7417681 4.880591 -3.0858717 1.3478369 -0.45929325 0.55832386 6.1799335 3.1307945 -1.3616436 -4.8190384 -5.450052 7.5313616 -4.1900654 5.065922 5.0314035 -1.8255032 2.0555465 2.1247997 -0.9172671 -8.189146 1.0752243 4.4265656 4.4658422 -1.6459963 -6.2600226 4.23892 5.6396637 -1.2119029 -1.652184 -2.0078773 3.7164762 9.150511 -5.8460646 -0.99972403 3.7541234 -5.2264724 1.5088841 7.1131644 -3.975783 -11.302636 0.22783203 -0.49639866 1.1936448 4.9695425 0.61542255 -0.6088354 -4.8254557 -2.5217452 -0.18664971 -2.9880743 -2.0509238 5.6748457 -4.025334 8.936294 5.073109 -5.501236 -5.709492 1.144686 0.43930113 6.1283464 -2.2658412 3.4175358 -1.9917674 6.47627 2.4670637 -4.06535 1.9828428 5.8138695 -0.85919374 -7.0981674 -2.666341 2.025026 -0.04227446 -7.5748615 4.1302915 -0.98446465 1.3885554 6.542775 0.4015041 -0.9621413 -1.2484356 -8.973428 -1.5647211 3.6702332 -1.396937 -1.6626358 -1.8162305 -2.32989 -8.777904 2.7397616 3.5759904 -0.8226885 -0.07540411 1.8337041 -2.1564393 6.006923 4.656866 -2.627781 7.4143996 0.66628826 1.5054508 3.6283875 -0.73366356 -1.9213119 2.889555 -0.29309246 -3.2916715 2.5372353 -5.6445923 -7.344919 -2.3691294 -5.404664 -0.7144084 9.222973 -4.0765533 2.2392962 -5.3431263 3.5165193 10.044726 1.3671966 -2.046178 -1.5213418 1.4289427 -3.9094234 1.3978235 2.0775042 -0.83880943 1.7766569 -4.537859 -4.2924857 1.1546603 -0.12715276 -2.9238968 5.4175863 1.7260497 -4.3684134 3.5111413 1.1904473 8.016102 5.1960664 -1.3551058 -6.5509896 -1.743815 3.3279366 -4.333065 1.597357 -7.298807 1.082397 -4.0293427 -3.2634737 3.3265102 -6.8237524 -0.060374454 -0.70233953 1.8962666 1.8201269 4.3119907 3.1308782 -0.9984112 2.8198233 9.782733 9.296538 -5.2598896 5.210301 4.873297 1.8239863 0.0379107 -8.65413 -5.600219 -4.841721 4.8014493 4.7027874 -4.710837 3.5350394 -0.25671214 4.0710697 -0.36727276 4.166984 2.3628676 5.19455 -3.650842 3.108304 -3.5418677 2.167323 -0.7555425 3.0617676 3.8065732	Tolcapone is benzophenone substituted on one of the phenyl rings at C-3 and C-4 by hydroxy groups and at C-5 by a nitro group, and on the other phenyl ring by a methyl group at C-4. It is an inhibitor of catechol O-methyltransferase. It has a role as an EC 2.1.1.6 (catechol O-methyltransferase) inhibitor and an antiparkinson drug. It is a member of benzophenones, a member of 2-nitrophenols and a member of catechols.
24812758	-0.53097105 9.6526 -2.4567394 -3.1196074 3.1356945 -12.488895 -7.3499994 3.4173968 -0.90651953 4.3707056 3.845748 -10.005725 -2.0571208 14.416166 4.595636 -3.0853233 4.9141045 -2.2490366 -17.424051 8.327092 -6.7713194 -7.388735 -4.0877028 -8.627262 -2.330129 1.6463326 0.16565295 7.60319 -0.97721696 -4.6884465 0.77736694 0.39197767 5.9471483 7.442336 5.4617953 4.5119104 1.7948797 4.739697 -0.8124995 -1.4005578 -6.584206 3.7894573 3.4248536 -4.0639825 -3.9736383 -2.3060117 8.899021 -2.2647374 -0.54535776 9.8852415 7.4762816 -0.36780274 7.035523 2.849154 1.7098773 -0.911556 -4.5255995 -4.4651475 -5.444044 -1.7490656 -0.39195472 -2.66997 -0.5501508 2.6096482 -3.0204368 2.1202416 -0.37455875 2.7792513 -2.7642326 -0.88409895 0.7821134 4.920958 -2.7556632 0.68183035 -1.3986164 -4.1346507 -9.742801 10.9098015 8.745766 5.7098565 2.2019172 -7.2459044 0.5496513 -0.75954735 -0.22381848 -0.85044587 6.0781302 -0.39782372 11.616171 -5.0389833 -3.9051058 -8.886539 -0.37054324 0.08657743 0.8461018 0.7119973 4.4362016 1.55364 -6.656905 0.20310056 0.779691 -7.387894 -11.164499 -2.7177896 9.060118 3.8418474 0.74316466 -2.7749095 3.7947972 2.7891796 -6.880611 -0.2909383 -2.0763226 -6.1688623 11.184951 -8.808679 3.5001078 2.6194284 3.1106424 9.434974 6.48848 -1.4221487 -10.458299 -2.3401275 9.436841 -13.56042 10.530769 8.313144 -4.50124 5.649353 6.022356 2.7113178 -11.786384 6.017063 15.791612 4.745992 0.59501696 -6.112487 6.2885523 10.133405 -5.138638 1.3443496 2.4818761 5.477956 17.815014 -9.609364 -5.0327525 7.897214 -13.368386 3.5287392 12.895152 -4.8774753 -15.093424 3.1869156 -3.976614 0.7509025 11.354691 4.8327646 6.2457547 -11.188346 -5.954975 -0.469832 -7.5831923 -3.8367698 7.902009 -3.6296508 19.843683 5.7387795 -4.293438 -2.8400846 1.071478 2.5630147 12.216936 -2.9456334 3.5759075 -3.5750995 9.210537 3.5687416 -5.910742 2.1330903 4.8672266 0.76178014 -9.253704 -4.4682717 5.570067 -1.4910287 -4.775917 -1.9012315 -0.6106401 -0.68846315 11.980379 -0.7739955 -0.585498 -0.26561204 -5.710589 -0.71619296 1.9697319 -0.416811 -1.842943 -0.24281028 3.936199 -10.212824 3.0211365 5.6269155 3.6616309 2.0045345 -2.6828334 -3.2145553 8.496056 6.0989304 -1.0813162 8.5620165 0.5625032 1.287668 3.4728546 5.540521 -3.261616 5.3249187 0.110970646 -7.9258423 2.8222508 -11.490824 -8.162022 -0.41133893 -8.831454 -4.2324853 4.824379 -3.2654788 3.920773 -3.8498132 4.4501653 11.530007 3.9538815 -2.2698321 -4.8009844 0.28252995 0.0010543093 2.3019571 -2.2097929 -2.4626162 -0.2601853 -8.916912 -5.585808 1.8941447 2.299562 -1.5473094 5.0375977 -0.921034 -5.6592307 2.7567983 2.6861744 9.106384 2.6311567 1.034992 -2.028793 3.084929 4.673381 -9.617236 -2.3122106 -8.000868 -4.885586 -4.786923 -4.592198 6.1560082 -8.148556 -2.804272 1.0032023 1.7203861 2.1300538 5.466213 2.7463624 0.24241611 1.4015737 7.507396 16.711126 0.0966987 3.9387634 4.47848 3.1288571 2.1680446 -7.4508634 -9.081676 -4.847534 7.8725405 6.059802 -6.50857 1.9311664 -2.7944484 9.303892 1.469691 1.6986147 0.13377184 13.8405905 -3.1268857 4.207094 -10.827865 1.8256786 1.1200364 2.952357 5.9339814	Canagliflozin is a C-glycosyl compound that is used (in its hemihydrate form) for treatment of type II diabetes via inhibition of sodium-glucose transport protein subtype 2. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It is a C-glycosyl compound, a member of thiophenes and an organofluorine compound.
91826552	4.125263 13.58763 -0.503567 0.06411016 1.0783372 -16.049866 0.3194313 7.8484573 12.43663 3.0797784 5.477104 -6.796936 -5.166001 15.418119 2.2303343 -4.234494 6.790535 -1.7646705 -23.347914 11.313306 -9.890246 -14.796685 -11.328418 -4.0147147 -10.291316 1.0611509 -0.90439415 10.412523 -2.1208627 -8.984738 0.11664073 -0.96642965 4.0673127 9.178462 16.092075 3.0272856 1.5715003 8.569836 -3.7984245 -2.302226 -7.4153266 4.8867526 0.69640774 -6.1059113 -6.715674 0.69362646 4.483588 0.53017 0.3241033 6.384704 12.986855 -5.1310296 8.318343 4.0308857 11.111473 -3.035588 -3.2784407 -2.1606925 -8.847739 -2.3383672 2.9974842 -3.9584649 2.115323 6.5275173 -4.6335707 1.2535032 3.3035111 6.5910997 3.8396404 -5.2302303 2.0462365 4.821155 -10.578227 2.8555856 0.45451194 -2.8808126 -14.550961 10.192103 4.5141506 5.8322997 -6.030515 -8.78837 0.71913683 2.6496022 -0.9026975 -2.2150571 10.600981 3.7453275 9.159538 -8.092567 -3.06179 0.84548813 1.6838512 1.3316388 -7.1807604 0.92136383 8.974232 0.60308623 3.0023046 -2.00418 4.965704 -0.5613377 -13.349001 -0.9960316 7.185782 -0.17859423 2.055759 -4.2030683 1.3587039 9.364414 -10.000836 -1.5790493 -0.32889748 -1.3162805 14.290115 -3.3386326 -1.0586301 -1.7164905 10.728241 6.9848247 11.749619 0.35652632 -16.97296 -3.875355 8.547893 -18.115147 18.73346 8.4763 -3.9794648 11.981444 5.4703393 3.0817232 -14.334937 12.517403 22.225777 4.0578194 12.3606 1.272698 13.4324 16.402115 -0.10232025 -3.9991608 -0.8687582 6.576563 19.599358 -6.0147834 -3.2967012 18.474014 -12.303037 0.38306454 10.405046 3.351728 -19.251862 -1.3114496 -1.7830231 2.9893968 15.237422 9.700308 11.540515 -7.5130763 -10.818498 2.839157 -16.515783 -2.9734855 5.0374894 -9.08547 22.625628 7.1578593 -12.588912 -2.7178195 6.8605094 9.264067 8.566105 -5.33955 -2.0126688 -3.7986813 12.798831 8.310317 5.786536 4.3094153 -5.239135 2.2402492 -7.880456 -1.8138279 3.6266816 -5.45438 0.13054334 -2.1845307 1.662798 -3.3598034 7.383585 7.5650935 3.0351322 1.4664733 -4.3504906 4.5991726 2.3764691 -4.2160254 -4.6812143 1.4642605 -4.382066 -7.809273 5.9041376 12.617487 6.9446993 6.0439386 0.088851154 -3.2953963 5.138552 9.410527 3.7920036 -0.37368324 -4.7279825 1.933353 -3.9696171 4.8117433 0.56903625 3.6581843 4.3668914 -4.3245187 -3.9108977 -8.264447 -4.363014 3.8671172 -5.7372513 -10.839183 -5.2023177 -3.9924016 2.1422148 -4.059096 0.22403882 6.0749264 3.0971353 0.64647055 -4.006051 -1.8657076 10.595516 -1.4566852 -5.749363 -4.8676534 0.9366251 -6.433267 -6.1236653 -3.600905 8.173482 -1.0807627 3.5826304 -2.1688967 -0.9387109 -3.3480914 5.6614666 5.5370336 0.2469159 3.269132 1.9727749 8.225608 1.538835 -13.304601 -4.072642 0.6627204 -3.885572 -2.4400134 -2.2298949 -0.052515034 -0.0010323822 -4.2643013 2.9674854 0.609229 3.741696 -0.90007794 2.7046154 2.439278 4.037465 -2.490987 13.448236 7.3206043 2.334004 -8.218932 2.230182 3.5281074 0.04161305 -8.048342 -5.703636 2.608838 7.6369367 -10.36716 -4.3882585 -6.1380663 8.996943 1.4118668 1.4637461 -4.421908 15.784655 -5.872258 2.4170194 -10.817532 -4.416961 -0.558563 2.3952963 6.465699	TDP-actinospectose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of TDP-actinospectose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a TDP-actinospectose.
390361	-4.3779683 8.169086 -5.475247 -3.9206696 2.1179395 -16.254335 -7.605873 4.7276773 -3.175283 3.7692611 10.462574 -14.522872 2.1057048 18.277855 10.9126 0.9999278 8.051886 1.0649208 -20.700441 8.303046 -5.523704 -12.223954 -0.096575275 -10.507315 3.2512677 1.0863703 1.0371997 14.401473 -3.0126514 -4.0015635 0.55383384 -4.8647094 7.5626116 8.026626 0.49604505 3.7252314 2.9351933 4.2727466 -1.8236942 -5.080531 -5.8056264 5.3047 2.2959318 -10.584072 1.6440067 -8.528321 13.393914 -6.8266582 2.0319746 13.48754 10.736944 -0.17621666 6.2970805 4.792818 -1.2272999 4.2586064 -14.762099 -7.199761 -5.218699 -1.1739467 -6.2226653 -1.9116921 -4.654901 3.282322 -0.9661588 -3.723853 4.448413 5.2606187 -3.467502 6.4715905 5.1161923 1.0134735 0.59981114 3.2361236 -1.6110884 -9.397808 -13.90921 18.261997 15.194372 11.280864 3.673289 -7.4812784 0.58484036 -2.1241357 0.1137314 -3.872595 1.2962373 -6.6254396 17.332205 -7.8208337 -0.29191983 -10.946518 -2.5463872 0.6688819 0.13616577 2.5741317 2.9917417 2.4234352 -10.915071 -1.727887 0.47260657 -13.848134 -16.515024 -2.5613692 13.799829 3.6852221 -2.8045506 -7.520173 3.6054099 -1.9927447 -8.305764 -4.8430767 -2.9413612 -2.7292166 15.394606 -9.205783 5.100206 -4.064403 4.2013597 12.233325 5.7634773 0.34020847 -10.481393 -5.5495152 15.397991 -13.1693 8.408216 11.47306 -6.415881 5.0560517 5.8674345 2.3052342 -14.125681 -1.8918685 19.128489 10.816935 -1.0915723 -5.5958033 5.560857 12.930504 -4.5294037 -3.076524 -1.8457341 9.066674 19.387913 -10.969278 -2.2714458 1.0331223 -14.987361 2.1498947 16.747154 -6.326343 -27.083729 5.270766 -6.0048494 2.8970985 13.721934 -0.15951645 -2.973578 -15.0187645 -6.077916 0.92700624 -2.3612485 -5.7099066 12.616728 -5.4096837 22.543028 8.319643 -6.969543 -13.069887 -3.6493955 3.0339198 13.966405 -4.3235354 2.9995089 -4.5404286 6.0943747 1.6824305 -6.6737027 9.64018 7.59681 -2.2092056 -18.332308 -7.6195874 6.126916 -4.007411 -8.9941225 1.9114809 -0.21160032 2.834454 7.301382 -2.2030294 0.80364627 2.098969 -13.114115 -0.77118695 9.608542 -4.3296747 -3.1919718 -0.98744124 4.9915056 -19.182468 4.106942 7.3324375 2.4582276 -1.9645305 -2.3456757 -5.39244 10.370634 5.0985518 0.22374456 11.057069 1.2393906 -4.9582276 5.6649027 4.407989 -0.99314135 6.264551 -1.9288398 -7.8082166 5.065976 -18.414574 -10.075256 -2.4658203 -12.165557 -5.7652464 8.222984 -5.8790655 0.86641717 -7.078163 10.93586 16.083134 7.6954465 -2.5316691 -8.04938 0.04836532 -5.6115413 2.7717147 0.48188516 -8.497499 -0.87949145 -12.118416 -10.674484 0.6684771 3.344933 -5.35565 2.8753884 -0.88181025 -4.4914117 -0.452258 5.468742 15.70846 1.6122253 5.359909 -7.056465 -0.3033217 6.635162 -11.753871 -1.4595013 -7.999724 -1.6826019 -10.419336 -9.416218 4.697854 -16.663551 -0.4075387 -0.25593126 1.6761608 1.5023654 9.231987 5.4334283 -6.499479 -0.81311595 18.046608 17.743425 -4.6312385 7.9431276 10.168702 3.9393837 -0.94833326 -19.559488 -13.809043 -8.896299 13.508903 11.138215 -11.726279 3.9261625 -1.4715636 15.939749 3.507618 -1.1010098 -0.42802835 15.173037 -1.7709831 3.6392312 -11.54232 8.431468 -7.7717886 4.373265 9.527421	Isochamaejasmin is a biflavonoid that consists of two units of 5,7,4'-trihydroxyflavanone joined together at position 3 and 3''. It has a role as a plant metabolite. It is a biflavonoid and a hydroxyflavone.
11508	0.38211384 0.7061001 0.8084299 -2.53763 -0.43770063 -0.9846188 -0.9677823 0.5013715 -1.8650038 1.4321743 1.3548348 -3.7321644 -0.042015105 1.2680879 -0.40743542 -1.4626371 -0.5188013 -0.98792666 -2.2374313 0.7586744 -2.525958 -1.3547217 -0.8863631 -2.6175323 -1.4196358 0.44254148 0.29643703 3.253471 -1.4617562 -2.010106 0.5525678 -1.6287197 -1.8247228 1.7206223 3.1331434 1.2120341 -1.3508103 1.8104792 -0.89322686 1.0405136 -0.28769988 -1.6498411 -0.22988284 -0.9495453 -2.3763714 0.11300714 0.06855562 1.3026636 0.9370122 3.0165925 0.7225559 0.06759209 0.6338666 1.1231211 0.11542162 -0.93839383 1.0286037 0.057531714 -0.4764201 -1.3896043 -1.0933276 -2.8655121 1.8376122 3.595766 0.41061383 0.42118683 1.1009282 -0.15933213 -0.10175975 -0.38170522 -0.64243335 0.47887722 -2.1080315 0.10874158 -0.77505946 -0.3427034 -0.67387587 2.8816657 0.39944935 0.48041466 -1.2201945 0.8638739 -0.49817878 1.5578209 0.9609483 -0.6822933 1.3911499 -0.03950987 4.1359024 -0.6685763 -0.012774453 0.52282774 0.37153494 -0.79191554 0.21413323 1.5128909 -0.3708187 1.4619948 -0.07386249 0.9910705 0.5240079 0.7773317 -1.479635 -0.32502922 -1.112773 0.84250784 -0.26712024 1.499703 -0.35574886 1.809384 -1.639176 -1.1390438 -2.4104862 -1.0316628 0.39480922 -0.39544863 -0.19095834 1.8474603 0.93906236 2.6991944 2.271624 1.2938731 -1.708916 0.8701272 0.25965095 -2.453317 2.5682871 2.6375656 -0.525203 0.5136226 3.2995355 -1.0834607 -2.7087445 1.7065644 1.4186597 0.019886985 0.2245394 0.7690877 4.1995835 0.21307229 -2.5299642 0.44052753 -0.81452906 0.9807793 1.8864257 -3.6217735 -1.1752845 1.6509476 -1.588964 1.246865 -0.27528727 -0.59995353 -3.127691 1.7475394 0.24569985 -0.63895154 1.4705813 2.2414277 3.1309645 -0.49085045 -2.2492247 0.08923572 -1.402597 -2.4962711 0.71224725 0.06589657 2.4747322 1.9291335 -1.5786326 0.85048276 0.77140343 3.2450023 -0.5294225 0.71398175 -1.7569177 -1.0526313 2.8798587 2.8551366 -2.842568 -4.1501274 0.21669821 0.13282304 -1.3634396 0.8044409 1.8088367 0.48381257 -0.17840567 1.002187 0.7957212 1.8109127 0.59019935 3.3507874 -0.84234303 -0.031240836 0.7352054 0.17776826 0.7715986 0.88163394 0.6395653 0.83232474 -0.0984025 -0.1633729 1.5702285 2.696276 -0.027688008 -0.82291865 0.24015102 -0.42176127 0.6463472 0.90206504 -0.219338 -0.61851597 -0.23194775 -1.3652838 -0.5384209 0.34091836 -0.7168113 -0.07768309 1.2578387 -0.84671557 -1.0541059 0.2141182 -1.4381313 1.689657 -3.8264701 0.16975594 -1.557816 1.1742661 -0.71970594 0.9647409 0.52957976 0.1472357 -0.6012742 -1.2370405 1.6643707 -0.08771636 2.1177588 -0.16010101 -0.8173657 -0.38104296 -1.1038599 0.6045963 1.5282416 -0.6787245 1.5457647 0.99850994 -0.14928508 -0.84034896 -1.5562418 0.2857488 1.4340796 0.17593116 0.36228883 0.5570746 0.48283798 -1.4228708 0.86017627 -0.5995711 -1.2440053 0.048912033 0.32207456 -0.74337685 -0.9899285 -0.27524108 2.1410377 1.1725861 1.7217109 -0.06772977 2.1473541 -0.18578002 0.22326437 -1.8224484 0.04785808 -0.28239176 2.3649323 1.1309342 0.55263567 0.17520183 1.4662522 -0.6881577 -1.8921682 0.5572282 -0.31760865 0.9335097 2.833358 -0.12575266 -0.5876677 -0.59070253 1.7541453 1.3062415 1.9889977 1.2440641 1.9813982 -1.9174317 -0.4113477 -3.4926457 -0.21934384 0.49691534 0.20085798 1.5878124	3-methylpentanol is a primary alcohol that is pentanol substituted by a methyl group at position 3. It has a role as a plant metabolite.
46881231	-0.36093047 4.4067607 -2.6557803 -3.27001 0.28691983 -9.232874 -5.7914896 1.5063494 0.12297991 4.3729215 6.895318 -6.609529 0.9223852 10.827191 6.708325 3.7740202 6.0411744 -0.105914846 -12.66581 6.3121576 -5.0541153 -6.69723 -3.1133358 -7.0649266 -0.9074942 0.37884212 -0.5495441 10.853929 -0.977371 -0.52809364 3.63261 -1.8260427 5.4121237 5.508985 3.5743082 0.5136941 0.753203 2.8705113 -3.0152164 -4.2664394 -5.961993 3.3737836 1.2514362 -4.045472 2.1851292 -5.779634 9.360415 -3.9351947 -0.41106844 11.387871 6.34607 -2.7829614 4.7209353 2.0075717 0.6832258 2.7922204 -7.915348 -0.4185582 -3.4951077 -0.5395838 -1.9541718 -4.458135 -3.1100912 4.6523123 0.071491614 -4.638693 3.4841874 3.0298777 0.49488646 1.1430492 1.1196777 0.44222462 0.34384796 2.1636953 0.28318286 -6.5049324 -9.406918 10.5487995 8.441813 4.173858 0.6862001 -4.423706 -0.1162878 -2.0554657 -0.21724737 -4.208661 0.57176685 -3.6585832 11.833883 -4.8708572 0.2583445 -7.2896876 -0.91362405 0.66169184 -2.3231325 2.4991162 1.6618001 -0.59078634 -5.0676365 -1.5327626 2.5673814 -8.936344 -10.074424 -1.9926677 10.4817705 2.7819452 -2.9722204 -5.6020036 1.9293396 -0.6530478 -5.648725 -1.5287067 -0.1654563 -0.5168999 12.289479 -6.7877784 0.16621125 -1.6328354 3.8678932 6.0141683 4.255118 2.047626 -7.0223904 -4.1345124 10.330506 -10.568297 6.1645885 7.591321 -6.5048647 3.6245708 0.06341219 1.2010345 -9.057902 -0.23671895 10.378034 6.944761 0.73014694 -3.7734787 5.08122 8.0129385 -2.2868834 -0.62605363 0.34090436 5.296787 8.976891 -7.59282 -1.2700751 3.4021103 -9.530827 1.6458871 7.3960505 -3.2326648 -12.148667 2.5842125 -2.7163324 3.551859 8.95284 1.9129982 -0.06225063 -7.96926 -5.601228 -0.85494673 -1.5372992 -4.5458326 5.2748556 -2.4609625 13.723429 5.240242 -4.0869055 -6.6558795 -0.8010383 2.428599 7.6882505 -3.0439079 0.75161093 -1.8910995 3.9875016 2.1708999 -5.019138 5.4113626 1.357238 -0.6856402 -12.757023 -3.9572897 4.669288 -1.4712901 -0.6490345 -2.112239 -0.07360796 1.2402985 5.2635636 -0.79246813 1.8193887 1.8032839 -7.229158 1.0231814 4.980501 -2.090975 -0.69011605 -1.5568906 2.7484329 -7.4359117 4.024316 6.772493 2.7083588 -0.44561684 -1.1643085 -2.3185637 4.4406967 3.2964797 -1.5421293 2.4350057 -1.8305786 -4.149775 1.2809426 3.5003133 1.7186768 2.4455838 -1.0518447 -5.640135 4.4172297 -10.678614 -6.054715 0.43775007 -5.5167623 -4.0481844 3.5785282 -1.271188 0.111670874 -4.5654144 5.0016136 7.037158 3.5800042 0.98509884 -3.627377 0.4951957 -3.5970056 3.4952445 -2.0793254 -4.143678 0.15798473 -6.7689357 -5.300289 1.0673634 3.5315046 -1.4014738 1.714711 -0.2859943 -1.6084888 0.5220592 2.6537879 7.521378 1.0550416 3.0702052 -3.7044787 1.6338687 3.131507 -10.159652 -1.363183 -1.8829098 -2.914586 -4.1795197 -4.1522164 2.1993537 -8.579706 -2.044453 -0.9166661 0.5605857 1.7367342 5.817146 2.821872 -3.5529323 -0.8750341 8.498624 11.635034 -1.5228983 5.721656 3.8847008 1.7516088 2.213739 -9.496994 -7.7613144 -4.085357 7.16903 5.8409114 -9.043008 -1.1851392 -3.3253264 9.189414 2.3231556 -0.5860969 -1.2234937 10.024968 -1.8161252 2.7426522 -7.474809 3.5490112 -5.7698355 2.210483 3.7229736	(+)-sesamin dicatechol is a furofuran that is (+)-sesamin in which both of the methylene acetals groups have been hydrolysed to afford the corresponding bis-catechol. Found as a product of (+)-sesamin in rat liver homogenate and also produced from sesamin by an enzyme (SesA) found in Sinomonas species. no. 22 growing on sesamin. It has a role as a plant metabolite. It is a catechol, a lignan and a furofuran. It derives from a (+)-sesamin monocatechol and a (+)-sesamin.
10575883	7.656891 5.538163 0.17515501 -3.3192616 -6.662632 -2.7466056 -4.0892806 -3.3316917 4.7389183 9.972086 13.096574 -9.712165 -5.1821113 16.107685 3.4073153 0.36693338 19.287167 -3.3344083 -11.562045 6.0351505 -3.7801447 -16.150404 -10.064156 3.1400256 -10.6342 3.9615014 -2.126245 17.998257 -0.087622195 -9.238832 4.0187216 2.4378889 -2.9220803 8.031878 15.299139 -0.57569563 -2.6563916 7.097502 -7.1762877 -0.30579266 -8.993898 5.626899 18.788942 -5.549626 -3.7303236 -0.5918021 0.9650932 -0.5992614 -3.181357 5.1826224 6.9907904 -8.849262 5.5391574 0.38699496 1.696865 13.7301855 -1.5301344 12.180104 -2.6918283 -1.2541593 10.179193 -9.722294 -4.0135 18.86119 -5.438301 -6.386901 3.5759914 6.1880107 2.2875805 -6.53386 -9.70784 -0.54876995 -10.002979 -2.8796096 7.9242005 -5.537519 1.2883365 14.939085 5.3645477 6.201374 -3.9509807 -2.1934912 -2.0449822 11.068892 3.1428156 -5.9476614 4.6062894 -7.7320743 15.1105385 -4.67765 6.5449743 -1.7052261 -6.955992 2.7353268 -1.7372735 8.724729 -0.9640491 6.921799 -7.3014402 -4.3298335 2.386483 -14.421461 -7.632713 3.0912538 7.8207235 8.992124 -8.869379 -12.479662 -5.6811776 12.98755 -11.5989275 8.221944 5.4373603 -2.7540867 11.577704 -7.883973 -0.62221855 -3.4318507 7.3752565 11.620959 4.3419504 7.094063 -5.854201 -2.9088533 13.33314 -15.368796 12.072672 3.8386705 -4.286631 10.6607 0.27983356 1.5825679 -13.66193 3.4214551 12.13843 6.671668 6.541345 3.959878 14.334282 10.626094 -8.758995 0.12072105 2.0338218 5.988997 1.580225 -8.397364 -11.370467 7.811832 -4.7146397 -1.5854756 -7.975287 -1.4417145 -9.206619 4.0290136 7.3216863 -2.3029678 6.068287 5.9516616 11.227304 -6.353899 -5.581522 3.259447 -8.679643 -3.5500107 -15.806525 1.1706603 13.803376 3.1190178 -8.991831 -5.482815 3.166595 9.138713 0.19542366 0.6040777 -5.3475666 -4.482433 -2.561978 9.506501 -2.6386757 3.2492669 -8.232927 5.4586973 -10.45815 0.81248486 7.3429894 -0.43231228 -7.1815896 3.2765276 2.5454752 1.6673952 10.439191 6.505735 5.8698587 -8.912752 7.3841634 1.6653763 10.235394 -2.456513 2.0401845 4.4646273 4.825091 5.6960235 6.3232427 11.995576 5.8415966 6.081049 8.630853 -0.4839137 3.822059 7.8730073 1.2073408 -2.0848105 -9.256273 -10.209322 4.4338727 1.3409325 1.007118 -3.507133 1.1222136 4.2263284 6.9922695 -7.4428754 -6.6111197 -0.6757601 -0.008572087 -12.961087 -3.9890373 3.0101185 1.6893828 8.497719 -2.029515 0.43231076 4.9138327 -4.542603 1.5566367 3.8191643 4.9298368 -0.6922956 -5.286624 -14.622029 -7.268153 0.5499992 -8.771223 3.5725853 -8.391374 -3.4078276 -1.2101967 9.650353 -5.175747 -7.4799886 2.302714 0.9922999 -4.4558277 1.5440714 1.4775162 11.721444 6.8267946 -5.557907 3.0850759 -0.712101 -12.409888 2.3308563 -8.362232 0.45530623 -4.952932 -7.6280494 4.014845 -1.6293627 7.4897532 -4.639322 1.7035543 -2.2773883 -4.893734 13.575672 9.588197 1.0019921 -3.13123 2.2782888 -4.396494 -8.22361 -14.755808 -4.989358 -0.9292993 1.4008808 -1.0257365 -7.8928905 -16.237793 0.4643205 13.826869 6.4187593 6.5823298 -4.367062 18.488544 6.2350125 -6.7322807 -17.72669 1.6081988 -4.7322483 2.7296448 9.3637295	Celasdin B is a pentacyclic triterpenoid that is friedelin substituted by hydroxy groups at positions 16 and 28. It is isolated from the stems of Celastrus hindsii and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a cyclic terpene ketone, a pentacyclic triterpenoid, a diol, a primary alcohol and a secondary alcohol.
248583	-2.403317 4.578265 -2.977128 -0.58688647 -0.6562306 -8.350437 -6.230914 -2.5865057 -0.4287926 0.774852 10.413756 -8.932631 -0.4347756 17.214672 6.3798394 0.81500494 6.3923297 0.2855169 -13.420547 8.8605795 -1.2838695 -5.5073338 -0.11750314 -4.6759634 -2.9348254 -1.1767623 -1.457697 11.949896 -0.9700984 -1.090372 4.03786 -2.2425327 5.4574766 6.4414296 3.2178192 3.930808 0.8276998 1.4926585 0.5208668 -4.517318 0.13816914 6.192183 -1.5281572 -7.9317284 4.448281 -9.534334 8.07361 -8.763676 4.189512 5.0250573 6.1952453 -3.244587 4.632858 4.8738003 -0.11097516 3.9520855 -5.3436203 -3.586953 -5.9368176 -3.3326714 -3.232876 -1.7437032 -5.7918735 6.626866 0.45876098 -5.684645 2.2287314 2.2949967 0.5299845 4.9366117 1.8769568 -0.14821237 -0.5315815 1.8977944 -0.12324939 -3.915687 -10.144141 13.318303 8.663686 8.8777075 -1.5887884 -5.665089 -0.99657243 -0.7113715 1.6227714 -2.258346 -4.0850835 -7.0572677 13.130316 -3.3091793 -3.591531 -5.0817537 1.9335415 0.6296937 2.3736856 4.085602 3.0887399 1.2842822 -0.729238 -1.5652798 1.1944897 -11.148168 -8.16012 -3.9542744 4.0563984 5.894768 -0.4007671 -9.299682 2.961928 1.8290168 -4.0567517 -3.2946563 -6.3679123 -1.7761552 8.584592 -4.0012946 2.098938 -1.761426 2.4413571 4.0500703 5.3035355 0.9374767 -3.3333158 -0.72503865 10.074521 -10.674763 8.474182 3.5280235 -7.407432 4.735579 3.7158093 1.9219772 -10.77474 3.9007704 12.082778 5.099153 0.41449082 -0.15254533 2.8711727 8.959978 -4.604842 -1.617902 -4.112807 4.4814796 9.971962 -7.7776594 -2.4674275 1.1330136 -6.7310658 2.395024 7.4205747 -2.5727499 -15.596206 4.6237454 -3.4788914 2.7620566 7.2623734 0.1779532 2.3791587 -9.669621 -7.533273 1.6478313 -2.3476706 -3.3602848 9.605122 -3.7998245 12.11115 9.922164 -5.399055 -5.075632 2.6009395 3.1480505 5.7696114 -1.6524581 1.6957129 -3.1729188 3.8859026 3.3439178 -4.3895807 2.500948 4.5333543 0.30454147 -7.8392057 -4.8648133 4.428338 -4.1361656 -6.999734 2.9653897 0.9430641 1.5333694 0.9092536 -1.8782074 2.604469 -1.1438321 -4.822438 -0.8839057 4.120532 -5.0742607 0.12064029 -0.3417868 3.3870595 -7.082311 3.5252087 4.7317305 2.4946294 0.011187702 -2.889886 -1.2011597 4.845973 2.7968442 -3.1071167 4.7527237 0.036304206 -3.134687 3.5677283 2.834852 0.16003215 5.0741496 -0.08235046 -2.0384185 5.4983573 -10.351676 -5.072333 0.407881 -7.3196163 -3.744584 8.041293 -2.132331 1.5712742 -3.183567 5.9803476 9.9006 1.5561764 -3.0446749 -1.5089507 0.43984362 -3.2489007 -0.4168243 -1.0154799 -3.7591288 -1.0632198 -5.687206 -4.616193 -2.1890593 2.140485 -1.4770968 4.1222053 -0.6778858 -1.4581387 -0.5885855 -1.8053284 6.513406 5.673212 -0.4791215 -3.3015406 -1.1655197 2.5116363 -7.267729 0.76712006 -4.1935554 -3.8686306 -5.843513 -5.3322024 3.8022656 -6.40034 -0.15649289 -2.0609832 1.2122651 0.5834154 4.73273 4.1996403 -4.732728 1.9014671 9.416158 10.349351 -1.8521996 6.7088413 4.9361115 3.8307407 -1.1810336 -14.289405 -7.291936 -10.896607 9.81586 7.250694 -6.369825 4.6124983 0.1224279 7.9661546 -0.100549996 1.0700269 0.45090234 11.146965 -3.1372232 1.5966777 -6.2752633 0.19648951 -2.317794 1.9521025 8.89915	2,3-dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6, 7 and 8 and a hydroxy group at position 4'. It is a methoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a flavanone.
52937878	-4.995785 7.134065 -10.470364 0.7733726 -3.114661 -11.335287 -7.253055 2.8462453 0.7183907 5.861341 1.8170826 -9.866136 -0.8797904 23.009687 4.9350047 0.30418855 11.963537 3.610584 -21.075636 8.537511 -11.545932 -11.933484 -5.302312 -8.191877 -3.8229263 1.9908681 -2.077158 17.177454 -4.297123 -7.461294 -1.0234014 -4.7278047 6.996026 9.752392 10.522826 4.033963 0.6631567 1.026768 -8.443637 -2.9488113 -1.1386905 4.7660494 2.9065819 -9.517229 -3.3438704 -9.402632 10.931791 -1.0118392 5.826926 11.038227 8.889151 -6.1460466 9.678537 4.7089233 -0.9542903 1.6733246 -7.8291645 -4.5254965 -7.8170476 0.8246686 -1.5142843 1.2299488 -3.0099692 9.326101 -3.876807 -2.0063217 3.2336397 11.719038 0.82582945 1.1526818 -0.44924158 4.7621098 -8.717063 -4.085008 2.5529177 -9.8097 -12.112566 17.898993 15.642276 14.615469 0.8848457 -6.238586 5.7532763 7.996552 -0.7991634 -3.9128678 7.54175 -7.628312 18.591017 -11.508011 -2.666107 -6.2669177 0.30098006 1.4352278 -5.8530974 10.771244 -1.3155909 4.331148 -4.4201255 -2.895102 -1.3292739 -14.758847 -16.466076 -2.0803413 16.79295 3.9184797 0.7236971 -9.99059 -2.759457 8.250464 -9.003403 -7.5180993 -9.110257 -6.002103 17.920107 -10.4300165 7.723814 -0.83615094 9.641557 12.964521 5.308026 -0.38792282 -14.027004 -5.2132115 18.486353 -19.26828 20.238514 6.300931 -4.2801447 13.4063225 11.820113 -3.138993 -19.249016 7.655919 24.008108 8.099468 4.2868147 -2.11017 8.099196 18.6209 -5.9060855 -5.2521825 -3.0059505 10.724895 16.756847 -4.242691 -4.1275244 9.563321 -16.064413 0.9870355 9.735568 -5.688389 -32.8437 3.657246 -3.6482985 -6.412346 17.322178 2.3523881 3.5322535 -16.44119 -7.383922 4.8154473 -15.383011 -6.1792474 5.148698 -6.7793584 20.856703 12.257544 -9.122809 -10.772193 -1.4715717 9.048185 11.958082 -3.0941262 0.85148436 -9.780755 4.3556 10.497634 -5.321759 8.259219 6.4016714 -0.9492812 -11.380705 -8.244638 9.424452 -12.548585 -9.287198 9.644358 3.4708376 0.23918465 12.8844795 3.8141978 2.9777186 -1.7463447 -7.525479 2.1033573 5.5413218 -3.81741 -1.9687781 2.7776215 4.0840898 -17.838446 8.518572 10.62106 2.165154 5.699614 0.47991836 -8.519646 5.7709846 3.8282597 3.4287796 9.382328 3.829022 -1.0006542 7.5403767 5.7998857 2.5814247 2.7255387 -7.555091 -6.331881 7.1917276 -20.729078 -7.5511823 -2.913972 -15.44805 -8.8538 3.9483185 -8.156134 0.90827537 -8.181204 5.782531 9.144086 9.777589 -1.8287672 -3.9191358 -2.4051204 2.972645 0.918174 0.91746324 -5.339049 0.9384094 -13.488805 -10.153965 1.5841695 0.26422524 -5.582347 5.693525 1.2706313 -2.392889 -2.6100235 11.951203 12.528755 0.44160536 5.465991 -6.6963534 4.7313914 11.172571 -15.011563 1.2931306 -5.8723497 -6.457291 -4.4519386 -17.673893 0.37309018 -18.562588 0.12287301 -0.55097026 0.33148858 6.5343847 9.220484 5.367583 -9.812072 -1.6514406 15.502327 13.408309 -10.741556 5.6322417 7.1838775 -3.1646335 -8.058628 -23.466719 -11.224602 -10.753017 12.576586 8.7640295 -14.338319 -3.7356894 -0.8815338 18.306307 2.9095547 -3.4863312 -5.421215 20.962727 -5.999715 -0.62387574 -12.839643 7.0275984 -4.273032 -0.8834487 7.3376784	(+)-jasplakinolide V is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, a marine metabolite and an animal metabolite. It is a cyclodepsipeptide, a member of indoles, an organobromine compound and a member of catechols.
6536864	1.293356 7.1641836 -9.149961 -2.0556235 -2.5478272 -8.174307 -5.4012356 1.0363564 -3.8733354 8.989906 3.746755 -8.259463 1.2691774 6.8513637 -0.9845721 -7.6857524 5.2109003 -1.3862257 -10.065837 8.521396 -3.9038558 -3.3539314 -7.9608736 -7.5716767 -4.969786 0.5078047 0.6354547 6.6218014 -5.5592136 -10.998254 -2.8404894 -1.2455868 4.337793 10.590735 4.3538623 5.939858 0.42105067 2.5229788 -0.107994825 7.7630596 -6.1003113 4.9103346 0.28764057 3.7725666 -6.4460597 -1.0478513 13.570918 -12.271121 -6.2271137 -5.6131506 12.824278 1.3377643 9.502575 6.642676 5.9672966 4.390189 -2.0189383 -3.49977 -5.8687882 -4.126152 8.784874 -10.03369 0.9976824 9.037772 -8.134344 6.02732 1.6397895 5.2822795 -6.2178807 6.013175 3.1601543 7.1842365 -16.994915 -6.611852 -5.055599 -4.962567 -15.04215 1.7525721 10.864994 11.562908 -1.2793192 -9.12593 -1.8299434 8.356086 -2.8728232 -1.3622657 5.9616895 7.2899394 14.540279 -1.6138488 -12.07704 -7.1059284 -1.2024584 10.076456 -8.784238 6.3218184 6.9381676 -2.4543068 -3.9993231 2.1966882 8.172479 -9.848198 -11.326364 -3.0913353 3.2010667 -4.7856474 -0.8992364 -1.5290165 -0.03116329 10.005776 -2.3675964 -2.5897458 -13.389881 -5.8986053 7.4444103 -1.2871987 7.3325343 -0.11894092 0.83217597 8.1295595 6.8988276 -11.460127 -6.3757744 -0.13252826 8.043658 -10.690214 19.358168 7.479322 1.4821371 10.384442 8.515844 2.8440995 -14.169547 9.422686 14.9261 -1.1015801 3.0053737 -2.0328414 9.694562 5.7329106 -6.6625705 -0.715 1.3814992 4.119343 17.790092 -8.9779825 -5.273708 12.1975355 -9.58843 1.8494927 9.770209 -6.961574 -14.140482 2.3171906 -0.37357646 -1.4471819 9.322799 3.9873793 6.7172084 -9.729715 -6.3874846 -0.06741843 -17.341715 -0.29878014 2.5486526 -11.187327 24.195356 9.370285 -4.3921657 -4.6378284 0.7337105 -2.7565677 15.85424 3.533751 3.3163676 -5.5288463 12.126661 11.626494 -3.9440837 -0.36940813 7.909685 -0.6376194 -3.6686742 -10.087132 4.26488 -4.9452133 -9.725996 6.2120776 3.1945846 -1.8752826 20.91772 0.44257855 4.6163087 -1.3092359 -6.8959975 0.16024354 4.6211214 -0.9956174 1.5480385 -1.6940851 -2.8038437 -16.283895 4.3419104 9.824332 -0.15974154 1.8841047 6.1587954 -5.1757603 11.137619 5.0194883 5.190987 6.566496 6.812573 9.183465 7.6549497 9.778185 -7.525968 4.218012 2.263314 -1.7126929 6.7903204 -13.515614 -6.1752095 -1.1687385 -16.506968 -5.854105 5.1939983 -5.207185 -2.1903167 -2.6583383 7.267796 9.804709 -0.16916049 -0.9987673 -0.118656695 3.5499022 -1.9726177 -2.7681372 0.46077546 -0.68891114 5.4925084 -11.432274 -6.4494104 -1.7581407 -0.26832652 -4.955569 8.3819275 0.115273304 -5.828147 0.3022983 8.23199 13.371858 3.4293962 3.4604497 -5.139148 6.195909 5.749098 -6.935032 4.3588753 -7.4911184 -0.9784037 -5.7452607 -10.192638 -2.2507193 -3.2494907 -3.4463396 -0.77795637 9.920684 6.118719 5.0016985 0.0990625 2.671485 10.428437 12.813507 10.776599 -9.377453 2.7473502 2.8107438 -8.298344 -1.6910585 -8.369314 -6.5536957 -9.256028 4.6161647 6.824669 -7.3092456 5.6254716 1.1578364 -0.38526982 -0.9805342 12.544099 -6.8813953 11.655411 -5.166509 2.1931672 -17.38632 -2.9289715 10.225654 7.8015966 2.4741561	Ceftazidime pentahydrate is a hydrate that is the pentahydrate of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It contains a ceftazidime.
1241420	-1.214931 1.4890499 -0.9435523 -3.6505022 -1.9375985 -4.559134 0.2679656 0.7773065 -0.9582762 0.30741444 1.636131 -4.0064116 -0.19421639 -0.06931871 -0.5385897 -1.4856709 -0.40677577 -2.189262 -4.1208563 1.6314855 -3.3039439 -3.3053346 -1.6532054 -2.917779 -1.8893354 -0.9679779 2.1958168 3.012092 -1.2772832 -3.4231472 1.0115061 -2.372908 -0.6984093 3.0358725 2.545785 2.6853232 -0.5854817 1.417553 -0.21737872 3.2781947 -0.16131735 0.518226 -0.9721126 -1.2023051 -4.4085155 -0.633864 0.3258257 1.5993133 -0.12780145 4.1169314 3.1043248 0.60727525 0.7970034 2.5989451 2.7357974 -0.08050246 1.7916235 1.1754916 -0.5264609 -2.0146897 0.13973264 -2.9332206 3.4790068 3.5375717 -3.5925553 2.60025 3.73324 1.9210184 0.37728786 -0.10281355 0.55078757 3.1200316 -4.938109 -0.6445751 -2.1430957 -1.0211906 -3.51108 0.4754702 1.2448113 3.105717 -3.76974 -0.6488457 -1.8483676 3.2872307 2.700739 -3.0977771 -0.4573318 1.0807505 3.8307276 -0.1128036 -1.3041532 0.09651842 -0.3346378 2.2811794 -0.7546898 2.0440345 0.8352711 0.51171213 -2.3217654 0.5934539 1.4905328 -0.22981924 -2.1658967 -1.7940736 -0.18257885 -1.294016 -3.1260393 0.45463985 -1.0060972 2.56344 -2.512994 -2.4897652 -3.3940265 0.23268567 -0.005852893 -1.3877358 0.9663565 3.562915 1.0026182 3.5492046 0.7464671 1.1103588 -1.0226107 0.12530431 1.0312849 -3.5849323 5.592812 5.3377075 -1.1358913 0.83695316 4.73202 0.8056849 -4.813348 3.7891464 2.479913 -0.9150098 -1.3108889 0.29373798 7.4669795 0.9413887 -1.730003 -1.3793118 -1.0440743 2.9190075 4.2835116 -6.5443134 -1.4442515 2.2098317 -2.839581 -0.50171566 -0.7459819 -1.2607836 -4.4339485 3.055148 0.9372742 -1.5699596 2.4449785 2.0030224 3.900547 -1.5836685 -4.4618278 0.5921211 -1.6298615 -3.5518293 0.17372818 -2.381939 4.844911 2.5116525 -2.9906054 -0.1582664 -0.5202737 4.14604 1.2789031 1.6319172 -1.3261646 -2.3820755 5.739608 6.0591345 -5.2109895 -6.228028 2.2765317 -0.87475467 -2.6141942 2.4014754 2.4060745 1.6846571 -2.286697 1.7159264 1.5817571 3.4428842 3.2785194 3.56012 1.6473886 -2.656562 0.30276465 -0.4437359 2.1341698 1.7705864 1.3639588 0.040285848 -1.8161252 -0.43972453 0.34891027 3.4261703 -1.2877175 -0.811543 2.9535027 0.6177918 2.0958421 1.6700866 0.80396616 -1.1935602 -0.6370568 -0.93598986 0.927411 1.8593167 -2.6936533 -0.6853145 1.9619128 0.5811769 -0.5382406 1.7091255 -2.8361971 1.7907616 -4.5331974 0.7342487 -1.4063765 2.798449 -3.182929 3.1238084 0.6262884 1.6262373 -3.6114717 -1.6030548 2.4810092 0.76461387 1.274643 -0.18216036 -2.2995768 -0.54421026 0.013023011 2.3662522 0.74309105 -0.9415262 1.4981184 -1.3672063 -0.5925759 -0.45058325 -2.7262683 0.12182306 3.1800764 1.5516313 -0.5106257 1.9777839 -1.5282608 -0.9118569 2.6040874 -0.4566894 0.6850513 0.7785993 0.93074137 -2.4835045 -1.2162148 -0.014538143 0.2622822 1.4711993 1.6244636 1.3572087 2.7499137 -1.8805829 -0.14029618 -1.5472649 0.56839216 2.9365256 3.1785436 -0.3330552 0.059377223 1.1473637 -0.47867763 -0.62859994 -4.281254 1.732086 0.58182526 1.8774633 3.7710562 -0.6332828 -0.2970204 0.70601845 2.3537045 0.3322276 5.588194 -0.7752137 3.3495927 -3.6373198 -2.1013517 -4.561115 -0.8415276 -0.15004954 2.1382382 1.2776324	N-acetyl-D-leucine is the N-acetyl derivative of D-leucine. It is a N-acetyl-D-amino acid and a D-leucine derivative. It is a conjugate acid of a N-acetyl-D-leucinate. It is an enantiomer of a N-acetyl-L-leucine.
21125239	-1.577396 5.985908 -2.833416 -7.9977136 0.3526665 -10.221019 -2.586412 6.3487697 -4.0205708 1.8573632 6.4035654 -9.651672 1.9796772 3.5492234 2.429913 -5.111444 4.3899455 -0.5441011 -14.054133 7.1708455 -7.719641 -8.886388 -2.470306 -10.654408 -0.2425362 3.1377237 4.5558853 8.450335 -6.206089 -8.932901 -2.9762022 -3.9200444 4.9356604 9.73897 2.355007 8.857842 -0.7703577 7.4192147 2.3800316 8.391817 -3.2665422 0.23112853 -0.05079235 -4.0185432 -8.70286 0.093635514 5.7130175 -0.9508705 -2.0594318 7.764055 7.943377 2.1234539 3.458558 8.349266 3.0251977 -0.15921834 0.043325078 -2.2908385 -2.425799 -3.7617126 -1.8363787 -5.434854 4.8229384 6.3474026 -6.7028055 4.1637864 2.6396835 4.5549383 -2.746893 4.3055096 3.805498 4.503583 -6.90332 0.36155283 -5.1365633 -3.183001 -6.4853225 3.7323275 5.072672 9.406033 -6.3134546 -7.3762674 -2.0356567 5.0283465 2.900238 -3.7072823 -1.4729757 2.209659 7.8529887 -1.2922618 -2.5011382 -2.2693357 -0.042335153 6.004894 0.521489 2.1824443 1.4625479 -1.4821692 -7.4690943 1.5673809 1.7829988 -1.6254911 -8.118638 -4.956865 1.4032114 -1.9495959 -2.504502 -1.7968863 0.49091592 2.3142574 -6.502203 -4.4060073 -8.159698 -0.37153387 3.1605186 -5.0446405 3.1577528 3.1972868 2.455902 10.149321 3.64751 -0.027686477 -8.01648 -2.9809763 8.207417 -8.7032175 10.785678 8.945914 -3.6938167 3.2185438 10.788251 2.0891905 -9.2467985 5.3281145 11.002879 0.88644475 -4.754191 -3.6179287 12.981275 5.198644 -2.8988261 -2.6076996 0.4693128 10.206252 13.936864 -12.4076605 -3.6272783 5.6251006 -9.422262 1.6654576 8.745812 -4.050188 -14.385079 4.2471933 -2.8109412 1.2965457 9.312559 5.1219006 5.4348106 -8.556019 -10.889243 1.4706364 -4.9027925 -7.370298 5.6014404 -9.181826 16.063046 7.8486447 -5.933035 -2.9062726 -3.7904537 2.6468222 6.9676995 -0.0055851936 0.9826678 -3.5444567 13.774484 6.9129963 -10.936807 -7.747693 10.135248 -4.224154 -9.350362 1.5260428 7.8133717 3.0529404 -8.125415 1.807159 2.1819654 5.332344 11.465101 5.137658 1.8399616 -5.9350667 -7.401924 0.48890942 4.195056 1.0887635 1.5069475 -4.5357375 -4.9624615 -9.128889 3.5728712 6.0600276 -2.712013 -2.2608004 4.5034184 0.8392789 9.066376 4.3477488 -0.100187495 7.2424426 1.2730732 -0.75271475 6.9632664 2.3580678 -8.8285475 1.461511 4.0266514 -1.543925 0.24352185 -0.04397422 -7.532776 2.6869655 -13.262397 0.5289795 3.0251591 1.1953771 -4.798958 0.23876202 3.420092 8.054584 -5.692978 -4.9829264 -0.2781527 2.8739965 2.6997957 -0.6572943 -0.12336762 -1.4417467 3.888212 -3.2708707 -3.0863018 -1.0977658 2.0288746 -5.431977 2.7139134 -2.1337411 -6.313421 3.7621863 8.423464 5.8094068 1.2889655 1.5503736 -5.667085 -1.25231 10.563571 -7.3635745 2.2176986 -5.510129 1.8490509 -9.803081 -5.8264236 2.2058244 -2.5365841 1.3960488 4.581766 3.6787329 7.072815 -0.22351827 0.3372937 0.055912774 6.649778 12.133908 11.677577 -3.6925428 1.0260594 3.9606078 -1.6827152 -3.786156 -11.057797 -4.396854 -3.0222476 5.0771565 9.04693 -3.4758718 4.0791245 1.326901 8.013694 -1.7509123 11.988683 -1.0485688 8.94543 -3.8097563 -0.006871842 -9.2193365 3.9164271 1.1286162 6.565228 3.8129113	S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by a 1,4-dihydroxy-3-methylnaphthalen-2-yl group It is an aryl sulfide, a member of naphthalenediols and a glutathione conjugate. It derives from a menadiol. It is a conjugate acid of a S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione(1-).
24779033	7.152771 11.049617 5.052336 -13.965965 7.3734407 -11.46209 -5.8787627 12.185066 -10.148237 8.184568 15.612088 -16.21511 4.366237 -2.1782188 -2.360865 -10.360675 -2.685705 12.654584 -23.315884 -0.19889662 -10.529806 -9.160104 -0.24163777 -24.434898 -9.182536 15.986196 -0.6556306 21.041397 -13.17282 -14.251987 1.0351788 -11.434788 -3.8976018 11.487202 17.293232 13.310924 -9.446826 31.98603 -3.6415324 13.976218 -6.301849 -17.375677 -4.0331845 -7.749616 -23.345402 1.5302095 -1.470285 5.034473 -1.6360588 9.840777 18.3151 5.6605763 14.623922 9.298685 13.144812 -17.194624 2.4965832 -3.6093323 -1.9593956 -8.81287 -2.6562102 -22.937435 3.5199914 26.330755 11.469276 3.2251801 0.2465324 -4.543798 11.0936165 -6.5478044 -0.62618774 -1.5508786 -11.965659 13.691266 -3.3237278 3.4725602 -7.926765 13.212617 4.148803 6.202979 -13.37624 -2.98445 0.07953632 13.795113 3.2149088 -0.42071545 9.955954 8.599988 27.030994 -12.691368 2.9592414 12.829039 14.892383 -3.9714446 -2.3794873 -0.77398217 8.434732 -1.2574545 13.7296915 15.563209 12.650722 10.3414 -9.308018 -1.2682898 -22.841833 9.524634 4.3337 -2.6919756 9.787662 22.832655 -12.313071 9.12737 -20.67526 -3.5091739 6.104926 5.2395897 -5.2168913 7.608068 13.117979 18.398178 27.32911 5.4920535 -15.13666 -0.41618642 9.746695 -39.243916 20.281096 27.11631 3.1307814 18.140882 24.277428 -15.988139 -10.105649 10.054003 16.461966 -2.7594235 11.150831 6.523062 30.19177 2.0196946 -14.449396 3.1880252 0.24086225 9.5794115 26.335642 -32.938766 -7.6078916 26.204323 -19.585354 2.5452724 8.345246 0.6849104 -19.3206 4.7654 -11.697541 10.215422 11.484399 24.637415 34.3668 -3.0222862 -21.886879 8.314583 -14.492156 -16.401377 18.67119 0.005355471 12.464895 22.351524 -11.871444 17.054846 13.752899 22.006659 -2.0789087 3.8081155 -5.1300464 -2.051133 33.968964 10.426336 -23.615458 -26.651196 2.9931927 4.624991 -11.143384 -2.098699 15.601359 9.701532 -7.0365906 3.2309942 9.742841 17.596918 7.866436 30.763641 -4.500584 -2.8870893 -0.97195923 1.7385684 3.2837803 14.952852 9.090775 4.419606 -16.91359 -2.8471584 7.622881 7.2459903 7.1095715 -12.663657 1.9750898 -0.27327466 2.6410894 4.159745 -11.15113 -2.6441636 9.427885 -19.098812 -2.0071104 -0.78839403 -12.268432 -1.2949666 22.871672 -6.717912 -7.8272896 13.733548 -12.752269 9.0108385 -38.21593 2.0512915 -12.323779 -0.059997 -11.058211 13.9262905 4.746755 7.5090165 -11.427147 -12.905539 4.4841957 1.9616902 26.586952 -1.3639991 -11.822324 0.34255868 -1.8849562 -4.3135753 8.040247 -7.7755446 7.9492297 6.675621 4.1530757 -3.6000798 -6.457116 16.7395 11.057453 0.776454 -0.4813093 2.2369368 3.665216 -5.038388 12.648256 -16.671177 -14.169188 -10.321869 6.3897295 -12.481677 -1.2542143 -11.692465 17.053999 -0.6712911 1.5523584 -13.641373 16.09855 -7.708923 -12.121387 -6.2885385 6.9240823 4.4877 5.1452193 26.054201 -8.006013 -12.201643 15.458718 -9.402523 -8.063765 -3.6204395 -9.790957 -4.2353935 18.267653 8.913154 6.3810186 -5.751997 12.421581 10.095703 19.5379 7.1938467 13.456806 -3.123799 11.790638 -15.533969 6.6230116 3.4776444 9.068078 12.501324	1-eicosanoyl-2-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z)-octadecenoyl respectively. It derives from an icosanoic acid and a cis-vaccenic acid.
56833382	0.8533469 8.017193 -5.126646 -5.1504927 -7.146943 -12.021994 -10.441997 -0.07511976 -1.4625359 8.791578 8.751526 -10.36383 3.2000701 13.564295 3.8442924 -4.2728243 8.332833 -2.3506746 -20.108393 6.5860877 -6.6865373 -15.938826 -7.7021637 -6.441164 -10.412501 -0.21515445 2.7451446 19.40709 -2.1190372 -10.217642 -0.024430059 -6.2238255 -1.6008053 9.373533 14.614362 5.675893 -0.06800811 4.9094825 -2.1452625 2.2446816 -0.95879894 1.4477185 5.264237 -6.7129235 -4.158365 -7.5973997 1.3058665 -2.3046641 -0.7484683 8.849953 13.170172 -2.6955917 6.4223394 4.392212 2.2609153 2.7935557 -3.2028131 0.3530252 -1.6824665 -3.3145905 2.5683608 -7.387609 -3.646403 12.459988 -3.4548252 1.632058 8.603484 10.95753 2.3343801 -3.7929714 -0.90481263 5.6288223 -11.67544 -0.6738366 -0.22700062 -5.1736546 -11.743367 15.277205 7.2146096 10.841797 -5.9362936 -1.0477467 2.4121048 11.679671 3.2246273 -8.340502 2.434638 -7.4023995 18.033075 -7.463173 -0.9607273 -0.80509377 1.3924521 0.49193928 -6.420843 5.7218375 2.086784 3.715856 -5.515921 -3.5569503 2.634445 -9.854668 -11.954091 -3.722313 9.478748 4.1734104 -2.239399 -5.709609 -3.9858325 6.1746783 -8.180282 -3.4879618 -7.230714 -5.54919 8.16432 -3.80535 -1.5210984 4.7920756 8.618729 10.080858 6.182869 -1.1208849 -3.985944 -2.21517 9.644391 -16.822664 16.642296 8.630597 -5.862593 6.230562 10.463793 0.67146 -12.670454 6.31457 14.781833 2.491506 3.1177423 1.3969775 11.221105 12.272331 -1.6871845 -0.08003561 -5.395541 6.1047564 7.888089 -11.760556 -6.7947598 5.5263395 -7.823613 -4.751164 -0.8053388 -3.4602334 -17.847996 6.698577 2.730626 -6.6887918 7.823971 5.7081037 6.5895195 -9.181302 -8.577027 6.9313884 -1.7388725 -7.4671307 0.8821057 -2.751305 14.234399 9.720985 -12.778006 -6.029186 -2.15023 12.562602 3.5269728 3.3039598 -5.2418265 -6.3091316 6.807351 8.837384 -4.3959947 -1.2157862 0.826989 1.3625087 -14.452106 -3.6243825 3.9615588 -2.3196592 -13.020068 5.7320023 3.2497768 4.769448 7.2690835 7.734268 3.383731 -3.376592 4.1223645 0.52847654 13.220136 -1.0908173 3.185346 4.5903177 1.2111615 -5.224765 2.0937583 10.459621 0.81153995 1.7110499 5.5637064 -6.816336 7.5414467 2.3283505 1.9289219 3.9757223 3.9149492 -6.3870635 3.4219542 3.0280743 -1.4229345 -1.6702728 -1.9260448 -1.6003535 2.1457095 -6.2384257 -5.049587 3.3548265 -9.158453 -1.8635032 -0.8284738 0.81826764 -0.49521536 1.4043185 4.0728636 6.423811 5.632244 -5.910015 3.7048786 -0.21823367 2.3789907 -3.2477024 -4.940244 -9.851493 -8.0848055 -0.6087628 -4.5734563 0.37548435 -0.01062151 -2.756168 0.065321445 -0.5192388 -7.600562 -6.3561416 7.3901844 3.1264184 -3.6816173 3.6778708 -0.8599278 0.7589885 7.421448 -1.9696583 -0.20235284 -0.78549576 -4.117403 -4.9228325 -7.7079606 0.83177805 -5.504518 1.1365372 5.9403043 0.9348316 4.7868705 0.36124697 1.5996764 -7.059122 -1.9877325 8.01598 6.435753 -0.75707144 2.7500858 7.7363563 2.2881348 -5.0063906 -17.348925 1.5766907 -0.62797296 10.318504 5.53477 -3.7890108 -8.399707 1.4536371 9.0271635 5.001469 2.5140893 2.537866 11.710666 -1.2834758 -3.7778115 -12.919766 6.9593573 -2.5509834 -1.4851452 9.232925	Longirostrerone A is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 6a and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has a role as an antineoplastic agent, an antimalarial and a Chaetomium metabolite. It is an azaphilone, a gamma-lactone and an organic heterotricyclic compound.
57390614	-4.4057612 8.543432 1.8437017 -2.816317 1.2109828 -24.02099 -3.8044667 2.3959742 10.003375 2.932885 5.845339 -12.478404 -9.427157 18.766054 10.899325 -1.5039483 9.760929 -7.2363167 -31.205519 13.655229 -8.954893 -17.757107 -8.234268 -9.736755 -5.447563 1.3805634 -0.57717115 11.048383 -0.76965946 -6.4642324 1.4061931 -0.5347117 7.1261835 9.263844 15.10265 3.6010122 -3.2864146 9.35869 2.9551919 -2.24581 -10.046282 4.2105503 -2.9508178 -6.307854 1.0704738 -1.9730548 7.082868 0.9095657 2.2636547 22.793709 10.858214 -1.9033383 9.519818 3.3879762 10.091024 2.7240577 -8.8431 2.3453012 -5.638665 -1.6129075 -0.40827188 -7.16276 -2.1120734 4.158325 -5.037405 -0.18316545 2.971639 5.3030634 -3.215559 -2.2845824 3.4011273 2.176481 -7.8638053 5.2567587 -1.9042343 -9.537807 -18.889643 19.727028 6.6912384 8.891353 -5.419816 -10.412473 -2.9907842 1.6259578 4.5121665 -2.033286 6.563333 -0.9809218 14.34065 -7.919484 -2.6014783 -8.609399 -1.5370613 1.1939654 1.5830604 -3.6369576 7.745621 3.2065167 -4.2768326 -2.045588 5.92481 -8.330526 -16.721073 -1.6946149 13.955281 6.0281024 -0.28365326 -2.929737 3.764427 1.6350368 -10.32803 3.3307757 1.1334928 -2.647693 19.025793 -12.419075 -1.95108 2.2134428 11.470709 12.788309 11.593885 2.8528259 -14.1970625 -6.068711 11.882786 -21.459732 16.420897 11.072353 -15.840176 7.2944646 2.034714 4.470244 -16.07556 12.064171 27.079138 9.7445 2.6020424 -7.695176 13.464884 18.188211 -9.403581 -2.1182992 1.157598 8.27674 27.309229 -10.152558 -7.3313613 12.150551 -15.341009 1.9892366 16.79601 -1.1045979 -20.80923 5.077231 -5.6440706 7.0318747 19.123709 7.223067 14.391803 -12.736541 -15.028561 2.175833 -7.61088 -4.4605446 14.23244 -4.0261583 32.346043 10.10628 -8.687705 -4.2368464 6.8551555 10.933076 12.18181 -4.6548495 -0.44035667 -0.013635904 12.469946 8.219913 -6.198766 2.9042807 -4.814363 -0.38086057 -16.763573 -3.5317924 4.080785 -5.5053396 -3.2273142 -2.8789008 0.6356286 -0.5638708 11.460705 2.3387482 2.4091873 6.0770698 -6.2657394 3.770303 4.5838056 -0.5267567 -1.1099619 -1.3724895 2.5666094 -9.508664 6.33787 12.518943 3.1529994 -0.67736757 -5.0279474 -1.372633 4.2878733 7.5802116 -0.9833938 4.033103 -6.136426 -2.2278366 0.2130634 8.098707 -2.1447515 5.3316655 1.427827 -9.725472 -0.316967 -10.763541 -5.7979584 3.7418237 -8.103439 -9.31109 1.363217 -1.5347719 7.1219845 -2.972602 3.947885 10.815613 5.6468925 -0.65695065 -7.7750998 -1.4311528 6.6700087 0.6446421 -10.553088 -6.8629007 -2.765711 -8.707787 -6.6194243 -0.76262444 8.894855 0.30501586 5.399246 -5.921223 -4.846112 -0.67878616 3.3362472 8.703049 -1.5715685 5.011876 1.8145087 6.8109107 3.5484164 -17.171967 -3.2705572 -3.5803673 -7.7716575 -8.185218 -3.1936467 5.1687684 -7.011653 -3.1185474 4.4865403 2.8615787 7.3505096 4.6330304 5.4023013 -2.8723042 -0.5376849 11.633292 21.739769 10.024959 3.8202715 -0.3705143 7.0435543 2.9749334 -7.9897532 -10.962392 -3.9148269 6.811444 11.690531 -11.267668 -1.5241952 -4.2916613 17.26838 5.509455 2.3475294 -3.3118386 21.183386 -3.4964206 5.431537 -14.959939 1.1238353 -5.2628274 7.493421 6.74283	Kaempferol 3-O-beta-D-galactopyranosyl-7-O-alpha-L-rhamnopyranoside is a glycosyloxyflavone that is kaempferol attached to a beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a beta-D-galactoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from a kaempferol.
129626830	4.307085 9.366846 0.20475966 -4.548588 -1.8537849 -9.333538 -5.9285364 3.3194237 -3.9914634 6.186538 5.924011 -6.196353 -1.0706441 4.482674 0.7476374 -3.1458585 3.5565507 1.5469601 -12.800813 5.506501 -5.8356485 -7.478764 -5.4842577 -8.168944 -7.6339073 6.80882 3.7401664 11.085387 -2.3176615 -6.61106 0.2654939 -6.0990314 -1.7891626 7.6550016 13.94709 3.5594711 -0.700572 8.072857 -3.5586054 2.4623299 -2.7277186 -3.723514 1.2422231 0.61662483 -8.453008 -0.21136591 -1.3287666 2.1856353 -1.45208 7.2608 6.8683248 0.76102626 7.3589654 3.6010716 5.1958804 -3.216005 0.42113113 1.616855 -1.4337598 -3.603973 2.161051 -9.258697 0.6551904 10.885624 1.1409922 -1.5462242 3.8120224 0.663441 3.4009354 -7.827401 2.265681 3.3495455 -6.316917 2.1009085 -1.1537294 1.4554514 -6.185238 7.6291933 1.5815423 2.3736339 -7.024252 -1.9566444 2.7855663 6.3699327 2.5551598 -4.340563 2.0657732 0.2814415 8.966691 -5.2898197 1.655168 3.0599291 4.060944 -1.9622817 -2.7750094 1.4412013 -1.348388 -0.32194296 0.06736493 -0.84802914 4.989706 -0.5881643 -7.3658595 -4.233495 -0.060945302 5.124041 -2.9038417 0.84489715 0.9290027 6.5519533 -5.643823 -0.9161366 -7.086493 -2.5160255 3.7646697 -1.8680137 -4.66568 5.143491 7.580644 7.467965 9.814483 2.1086638 -3.1068542 0.6831893 6.6949763 -15.412014 10.249292 10.541215 -7.4332705 6.151803 8.4482 -2.4707236 -6.6732206 4.795316 9.871479 -3.2840214 3.1605234 1.3671691 10.903053 3.060621 -1.5391637 -0.8123326 2.044932 7.473192 8.885913 -10.059146 -2.5296242 8.53311 -7.6320453 0.43348855 0.3443187 -0.9195275 -10.618523 1.7765588 -1.276488 -0.019201815 5.5100694 8.746867 11.430634 -3.463786 -12.974892 3.7224128 -2.244051 -6.328937 4.7274313 -1.4411553 9.113569 7.530722 -5.9933467 3.3425393 -0.7142217 8.520383 0.39628187 0.39566645 -2.6285825 0.61124784 9.935978 6.6286635 -3.9073346 -5.763312 -0.00036749244 2.3607337 -8.764406 0.9322648 5.984888 1.4762741 -2.8609056 -3.307335 5.4629593 6.255485 4.0819855 9.612445 -1.2131418 -0.9572817 0.9708328 5.6281486 5.022942 3.033605 4.012339 1.8449723 0.22524491 0.37163702 2.830183 4.6713624 5.6609344 -3.6551554 0.611312 -4.812405 2.6158602 0.10197787 1.0149782 -0.21662688 1.6186116 -8.396211 0.6730573 0.060356304 -0.21624333 -5.434024 3.5491745 -4.7891226 -1.144009 2.2003212 -2.627313 5.1399636 -13.017231 -0.36559126 -8.215856 1.2340351 -3.9137108 5.7478237 2.5241795 0.15332443 0.93307763 -2.8569796 4.304247 -1.5084466 10.138393 -2.063339 -7.45271 -6.619937 -1.9521524 -2.7597291 -0.14905035 -3.8287964 5.846698 2.4708405 -2.5601635 -2.07327 -5.1352463 3.0488362 9.081941 2.6900113 -1.7394902 4.8323884 3.242808 -1.307641 9.004305 -5.0732913 -8.109433 -2.147788 1.8268976 -4.2368937 -1.6633613 -3.0458078 2.0887487 1.7199018 5.6376944 -3.0253694 8.526695 -2.3238897 -3.4218314 -1.1255753 0.7380618 -0.3934183 5.9205103 9.564979 0.9949688 -1.68316 3.498577 -2.7978342 -5.912053 2.6912422 -0.52058977 2.1870105 7.247664 0.75032574 -4.5345783 -3.0762365 7.82167 3.7669272 4.2364006 0.7146912 9.154075 -3.599841 0.9659337 -7.9310117 2.0449512 -0.06696263 2.3797123 3.855409	18-hydroxythromboxane A2(1-) is a thromboxane anion that is the conjugate base of 18-hydroxythromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a thromboxane A2(1-). It is a conjugate base of a 18-hydroxythromboxane A2.
51351758	-2.5527167 12.704285 5.6953716 -2.655046 -1.2786621 -23.01575 -2.171991 0.5227373 9.551244 3.3269622 2.2023346 -9.260025 -10.354238 8.885417 4.0442204 -1.0239478 3.1952465 -7.7770934 -28.742147 12.064601 -9.375737 -16.509048 -10.072924 -8.217105 -10.775406 5.2511263 2.751342 6.6771884 0.16503492 -10.572933 2.699962 -4.065276 0.85745823 10.378246 18.812235 3.3998747 -5.2507906 11.789727 -1.3261497 1.3246346 -13.005531 1.1815023 -3.0252514 -0.47626126 -4.827654 1.6873565 -0.5225504 8.283643 -2.0197058 22.31837 9.1120405 -0.7726397 9.50654 0.9810986 15.08071 1.1466259 -0.21284583 10.2593565 -4.0485177 -3.4330812 2.8553832 -11.339246 4.730816 8.712839 -5.225276 -1.4767525 5.875231 3.0436687 -3.4308248 -6.347675 1.8896703 8.0818615 -9.071582 5.029794 -1.9871024 -4.335511 -15.200257 11.874782 -1.3012697 4.168586 -9.206974 -8.832176 -2.8286624 3.569822 5.9288483 -4.911052 11.671503 5.3850446 11.722734 -3.7366107 -1.2673998 -4.9364 0.081900716 1.9317331 1.880896 -0.1535567 7.1150537 4.4678297 -1.894596 -1.8166485 10.502338 0.32041278 -13.883261 -3.939713 8.600721 0.71356714 -2.7411437 6.8531947 1.495849 3.0315645 -6.610997 1.259193 0.9916567 -3.632904 15.105328 -9.192218 -7.6038775 5.619586 11.190723 8.744451 10.338154 5.13448 -15.591645 -2.7068422 5.008278 -18.288673 15.280751 12.290833 -13.2151575 8.022537 1.5084422 5.6392293 -11.461338 13.353609 23.15117 2.3863485 3.459553 -2.7478323 18.481165 10.582204 -9.637135 -0.24294806 3.6725948 5.332109 24.094326 -10.970905 -7.2344484 15.384416 -11.714547 3.2764132 9.8258505 3.1756802 -13.618727 4.761265 0.38597134 7.623604 17.624657 11.839264 20.639904 -5.586787 -17.34964 1.1518215 -7.353396 -3.6539562 7.0620165 -0.5801449 29.547968 4.490266 -7.119984 3.9027886 7.212254 13.625382 8.022539 -5.6870656 -5.0089645 2.903248 16.679113 14.668585 -5.0725102 -6.036423 -11.466543 0.5493814 -13.232433 2.1727574 3.805702 -3.29706 4.805423 -7.3680477 5.0577292 0.93372476 7.691402 8.272794 1.9028363 4.009747 2.57565 8.537898 2.2496467 2.9524548 1.3675048 -0.062138803 0.6496073 1.4017136 7.1238656 11.587145 7.9712253 -1.9486192 -5.2545195 -0.23074886 0.47543734 6.529092 6.284355 -3.170638 -7.2775116 -2.1781056 -6.445968 9.73011 -3.651213 1.7493337 8.411618 -8.651317 -3.025628 -1.39937 1.0116043 10.252946 -7.191638 -8.901644 -10.628325 3.7520723 1.4377682 6.037169 1.4722513 3.411249 1.9584116 1.9642061 0.5386914 -3.427026 12.15252 0.81774265 -14.940529 -7.5610323 -3.7197852 -3.6212454 0.37681156 -3.0688868 14.024664 4.0794854 -2.1060505 -7.5945983 -2.002916 0.99945503 5.6690392 4.7731247 -4.3954678 8.500671 7.203754 5.852052 1.4197613 -14.7421 -8.048534 5.306082 -4.2759056 -6.5397625 2.6237662 -1.0345328 2.4981396 -2.9175665 8.706958 3.0410855 10.552197 -4.407156 2.2540832 0.78118324 -4.0012593 -0.98553944 18.437756 19.113766 -1.8725109 -9.013132 7.43021 6.080136 1.5713909 -2.5342357 1.8188338 0.725562 15.099693 -7.520631 -7.28126 -3.086283 14.345711 5.396996 4.7072964 -5.162881 20.888565 -6.7845664 3.480908 -15.850196 -4.692795 -2.8250551 8.940232 5.746864	Beta-(1->6)-galactotriitol is a glycoside composed of two beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages. It derives from a galactitol.
11736506	3.6045122 3.9746795 -2.4873238 -2.7479098 -3.2787545 -1.6935881 -4.0888658 -0.34913123 -0.14549139 5.52196 2.028932 -1.750716 0.32827654 8.551157 0.5493493 0.69859016 6.402528 -1.571348 -3.776236 4.250997 -3.701243 -4.276436 -7.685336 -3.6928716 -5.148011 0.6811248 0.95132923 10.100857 0.060094982 -2.0216591 0.1169374 1.0091379 -0.5900892 2.234832 6.8699474 -1.1615407 -0.40075627 3.7078433 -1.706587 -0.39939404 -3.8451872 1.0440571 6.4185104 0.36019248 0.16273223 -3.7249186 2.7002378 -3.1147578 -1.8987228 3.2116845 4.238901 -3.089365 2.8184433 -0.1759752 2.9922824 3.16681 -0.6677176 2.8215802 -0.97299397 0.8084182 0.8113152 -2.5666523 -3.2260609 6.3099737 -0.9712123 1.3329235 0.4261697 1.411737 2.700161 -1.4678116 -0.40224075 4.389138 -3.3317444 -0.9247309 1.3237991 -3.06721 -5.513955 6.3270626 3.3354497 2.9710755 -5.2320747 -1.7300338 0.6396268 4.327761 2.577698 -4.2836146 2.8529005 -2.579389 10.001913 -3.8788023 -0.2601434 -0.040337116 -0.73465997 2.3287554 -3.7480905 1.2379874 -0.049316064 -1.5582062 -1.1882539 -1.1442689 4.412284 -6.581744 -6.4472537 -1.5388435 3.5930285 1.4074655 -4.2471447 -4.1871815 -2.9728003 5.9111094 -3.0981996 0.25111428 0.24180955 0.3288991 3.2651913 -5.0461593 -0.072964214 -0.106791 4.670915 4.457766 0.78448224 1.664425 -1.9630601 -1.6550661 4.248555 -8.302703 7.119115 2.380337 -2.7032554 4.599166 4.0527596 1.0405883 -8.755128 4.3314314 7.441727 1.9165223 2.4451516 2.9042165 7.047584 5.046438 -4.5245585 0.7085101 -0.29493222 4.0239453 0.8208947 -3.9638047 -2.921895 4.505903 -4.8036757 1.7622358 -2.069324 -0.44609722 -4.601604 1.8224826 2.1060686 -2.1029437 4.276453 4.9020386 4.110347 -3.184175 -6.2858467 1.7206266 -4.2670217 -2.995143 -6.121565 -2.6702762 4.962201 2.6504216 -2.548898 0.89928174 -1.2388968 0.8173876 1.428303 1.9114352 -2.7702496 -2.6069505 1.0046716 5.020528 -0.34402412 2.3478444 1.3334835 2.4675899 -3.0936747 -1.3865428 2.5710225 -2.1346884 -3.2248228 0.65399647 0.68013155 1.3449718 4.990977 4.336843 3.7115617 -2.9988325 0.1892998 1.4125695 3.152812 0.33690324 2.8469234 3.1428673 0.9379787 -1.4253442 3.3780048 4.0075316 2.3263555 1.4639069 1.0173545 -1.1812433 -0.064424954 3.4417787 1.1111027 0.1791971 -1.2303057 -2.3904483 1.3373021 2.5953858 -0.033064954 -2.5572555 0.38847578 0.81433576 3.1502085 -0.79192615 -1.6719983 1.9140012 -3.3680844 -1.9609946 -1.1033509 0.16464797 -1.5137497 1.2943197 0.7498821 -1.1663891 4.1111493 -2.6195087 1.5070088 2.210729 1.8833543 0.5666574 -0.47638673 -3.1015732 -2.3362 -2.588323 -2.583767 0.12393442 -2.8604598 -1.0976036 1.6796509 1.7002743 -0.3110183 -3.4879072 1.5776582 2.1851835 0.37499633 1.6159632 0.42304653 2.986327 4.304962 -4.3550625 0.70632327 0.5594715 -4.824001 -0.10420993 -3.7607281 -2.2214866 -6.0821023 -1.8549562 0.44128293 -0.48703015 3.576039 0.88900554 -3.6529746 -0.22132015 -0.6011348 4.253589 3.8355799 -3.6167023 -1.1165699 -1.7770346 -2.3146183 -4.186197 -7.9820385 -2.4626834 -1.7758554 1.0818729 0.16089123 -6.7404265 -5.3641753 -1.6361942 5.378486 2.1997588 -0.20157675 -1.5266048 6.521141 1.4445571 -0.71613634 -6.7237277 2.159454 -1.163851 -0.99652386 4.577408	15alpha-hydroperoxy-guaia-1(10),11-diene is a guaiane sesquiterpenoid that is guaia-1(10),11-diene substituted by a alpha-hydroperoxy group at position 15. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug.
28495	-1.7562888 3.2654629 -2.2392924 -0.16295809 -0.63996965 -5.264023 -4.0113006 1.1013763 -0.39368528 1.9788704 2.1482508 -3.8504925 -0.81446064 4.9977617 1.8450643 -0.8753193 2.5092394 0.63813233 -5.7701564 2.8111303 -1.8155546 -1.7600632 -2.0403256 -2.0043015 -0.38960114 -0.31039542 0.23335457 4.4351106 -0.8996953 -2.8207078 -0.11456798 -2.1087573 2.3263564 2.1255121 1.3183081 1.5247052 1.4141773 0.6109318 -1.2913859 -0.6626559 -1.9924445 1.9671712 2.1404703 -1.003381 -1.0914016 -1.9446807 3.671784 -1.6459001 0.08881392 1.2222193 3.6519709 -0.66195595 2.674111 0.71900845 -1.2596818 -0.0004994981 -2.9093952 -1.5589484 -2.1920292 -0.5791875 1.2189666 -0.3562863 -1.3414589 1.3275292 -1.0577167 0.41898692 0.31348222 1.4691352 -1.1418352 1.4521196 0.34386593 0.102669284 -0.083690524 0.6710476 0.50245124 -2.2912877 -2.139207 4.7680345 3.335745 3.3550186 1.1777197 -2.3929777 1.1137973 0.9704194 -0.9285821 -1.3597958 2.1282969 -1.5869889 5.026729 -2.503947 -0.29555002 -2.72523 0.17420678 0.65065944 -0.5281905 1.2042842 0.23834123 0.6303786 -2.984263 -0.18125 -1.3241282 -2.178999 -4.276249 -0.03879209 3.0596452 1.3357606 0.4121061 -1.2551119 0.13439253 1.096877 -0.94442785 -1.3296669 -1.5678613 -1.8692133 4.916843 -2.764907 0.5673852 0.91342247 2.0012043 3.5596652 0.19794399 -0.5485999 -3.4268236 -0.59143126 3.9010699 -4.0556536 3.43299 2.9122248 -0.6972128 2.2235882 1.9704776 0.67721504 -4.6280494 1.8102057 5.9088383 2.039631 0.5775956 -1.6427919 0.49205315 4.099149 -1.0317581 0.0877071 1.0596057 2.2513433 6.8796625 -2.1984692 -1.5472218 2.3732476 -3.4034615 -0.15916216 5.3034525 -2.970298 -7.0251293 1.1881394 -1.0414963 -0.6991241 3.475944 0.12026858 1.2319841 -3.7450788 -1.9284161 0.12767158 -3.9936442 -1.7762644 2.5024369 -1.7870083 8.168109 2.632113 -2.8326774 -3.3643148 -0.15256196 0.6879497 5.2561994 -0.86130106 0.9232284 -1.60588 2.2564895 1.8757796 -2.705749 2.3625078 1.8476622 0.12710057 -3.9551744 -1.8567586 1.6480441 -0.71775216 -2.209819 1.988935 -0.5066296 -0.22629116 3.27464 -1.1763357 0.40358573 0.22258392 -2.6646316 0.54386985 2.1177764 -0.6628334 -0.14153717 1.2326952 1.4734889 -5.597731 0.2943957 2.3994577 1.2135826 0.91340834 0.90168 -2.9851608 2.7475111 1.5459416 1.2140534 2.8979843 0.9032443 0.52745533 1.3874631 1.4665085 -0.6573863 1.0475613 -1.7405196 -2.4221346 2.0437045 -6.0989084 -2.8656964 -1.2967482 -3.8473606 -1.6874498 2.0617428 -2.0494125 0.7139357 -1.1511965 2.2189672 3.4180598 3.0295286 0.42136168 -1.4714391 -1.0510966 -0.9956578 0.73157847 -1.1057255 -2.1835115 -1.1274366 -5.278938 -4.418825 0.5258066 0.23510365 -1.1753333 1.775156 0.08121439 -3.2539773 0.08839868 3.2609203 5.3181696 1.2337315 0.63964903 -1.9717319 0.7255435 2.3929935 -3.3626814 -1.0093943 -2.6797123 -1.2419603 -2.2773542 -3.3421898 1.1456177 -4.212147 -0.8038438 -0.6639363 0.5290605 0.93515265 2.7750587 2.006444 -2.5605001 -0.4832063 4.300192 5.9048195 -0.8384023 1.4424233 2.3144753 -0.97392976 -0.73951733 -5.524267 -2.4330611 -2.7651289 4.0622554 2.9375143 -2.471451 -0.05945182 -0.05957523 4.0281506 1.30259 0.08592452 -0.44667122 6.251634 -1.5663756 1.4623563 -3.884675 1.7334243 -0.7343202 1.2986649 2.9090526	DIBOA is a lactol that consists of 1,4-benzoxazine bearing two hydroxy substituents at positions 2 and 4 as well as a keto group at position 3. It has a role as a phytotoxin, a herbicide, an allelochemical and a plant metabolite. It is a benzoxazine, a cyclic hydroxamic acid and a lactol.
5288063	-0.093922794 5.1082935 0.2807077 0.9184475 -0.7453687 -7.1620617 -1.7790401 1.4378085 4.0056314 2.7807617 0.4089476 -3.7963383 -2.56033 5.0520577 1.513078 -0.83086973 2.993986 -1.3309275 -9.4450035 4.899153 -3.840476 -5.314338 -5.676795 -2.3394284 -3.951865 0.8086777 -0.25684106 2.4827662 -0.2780143 -3.5312395 0.37458298 -0.647838 2.8337893 4.1072187 6.836625 -0.23091102 -0.8907886 2.3685424 0.30095518 -0.4142229 -4.2455544 1.7354246 1.3959515 0.12200267 -1.8248677 0.24752754 1.0058478 1.9031326 -1.6326091 4.9577 4.4168205 -2.1010718 3.662157 0.3237359 3.5254927 -0.11491993 -1.8369379 0.5055677 -2.4626117 -0.92606455 2.2698102 -2.5244994 0.1077275 2.6871278 -2.489823 -0.05886802 0.92542976 3.4945354 -1.231158 -2.8784018 -0.08265272 3.067183 -2.6577315 0.5239357 0.7530308 -2.9343386 -4.1660757 4.967061 0.8156723 1.7554687 -1.6526995 -4.0127187 -0.074688315 2.6664934 1.3652819 -1.7529905 5.014992 0.2622065 4.7766614 -3.674807 0.21977444 -0.98732185 0.30407196 0.8304409 -1.9720598 0.26628035 2.1558828 0.3491474 -1.8265532 -1.4393258 1.5268481 -0.84595454 -6.5257487 0.27816668 5.9341393 0.64695376 1.6080886 0.076184586 -0.8157033 3.5213938 -2.3826652 0.6511064 1.3143055 -1.712441 7.0626216 -3.5377572 -1.3427652 0.1331953 5.6176105 3.8341553 3.3519459 -0.19623947 -7.336242 -1.3766879 3.8566616 -7.739064 7.9239697 3.5230763 -2.6202254 5.2099085 1.6548917 1.8129821 -5.808206 5.3449264 10.600718 1.8826945 4.2022977 -0.35299173 5.240563 6.6300707 -1.297646 -0.06347965 3.25378 3.1528943 9.171916 -1.3137939 -3.9110565 7.5158353 -4.687887 1.085398 4.546215 0.24434645 -7.4330935 0.24000134 -0.7428523 1.0539496 8.071371 3.9938893 6.2904983 -2.93934 -5.592048 -0.121176586 -6.370321 -0.7654505 2.152672 -3.3644176 12.380911 2.9183033 -4.758439 -1.5100583 1.2444445 2.4163065 4.336092 -2.446201 0.2015042 -0.16823786 3.5554829 4.0975394 0.11336951 2.544509 -2.795187 0.7070206 -4.4564786 -1.4723673 2.3504312 -3.354896 0.41820788 -2.1213064 0.65472305 -1.5760597 5.03498 2.3606143 0.9011819 1.2518014 -1.5064684 3.7997272 1.6288795 -0.62532735 0.044730943 1.29329 1.5927035 -3.0193493 2.7008533 5.8552203 2.8154967 1.4026611 0.3214739 -2.8537562 1.0890313 4.173744 2.1798122 0.97837883 -1.5997688 -0.17686635 -0.003856793 2.7693639 -0.27820736 0.6027541 0.7001116 -3.5366209 1.1759517 -4.8553 -0.9073969 1.0418763 -2.9843142 -4.772837 -3.2801125 -1.9897873 1.5368737 -0.59528124 0.2377711 1.7449011 2.6856914 0.6313336 -1.2602932 -0.25064278 3.7050774 0.9265342 -2.6515813 -2.9956007 -1.44794 -5.249314 -3.450406 0.24831471 1.8856356 -0.33475405 1.5720899 -1.5661393 -2.2890146 -1.542704 3.703435 3.0060287 -0.48795372 2.325976 2.1868594 4.487867 1.3120997 -7.0873075 -3.3150463 -0.39259827 -4.0431743 -2.5015814 -1.7925227 0.74142337 -2.0873318 -2.781902 2.3925261 1.0121297 3.5771103 0.81592387 1.2127737 0.91421914 -0.22459985 0.9355514 6.5378942 3.5994866 1.4641199 -1.7123517 1.1547865 0.9593079 -1.0259929 -2.7220192 -1.5188599 0.6762163 4.7799473 -4.854594 -3.9201262 -1.6106389 4.451972 1.715272 0.53030145 -1.6790137 8.465173 -0.9672308 2.3366942 -5.983955 0.5477462 -1.8759003 1.6798072 2.4014506	3,4-dihydrozebularine is a member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond. It is a pyrimidone and a member of pyrimidine ribonucleosides. It derives from a zebularine.
4275592	0.37455237 0.76114213 -0.19410428 -2.4494457 -1.8110682 -2.3572912 -0.3370242 1.060223 -0.9654485 0.8141872 0.9636108 -3.1440253 -0.32954314 0.1617674 -1.2422518 -1.9347148 -0.4141904 -1.3384308 -1.8419896 0.60450727 -3.1568012 -1.8934275 -1.7310362 -2.552692 -0.9232845 0.5951961 1.0765454 2.9938529 -1.0533918 -2.5521867 -0.72721624 -2.5483525 -0.83153903 2.595914 2.3610594 1.289746 -0.50713396 1.7819183 -1.1659098 2.9119847 -0.59584165 -1.1829298 0.17699422 -1.0143853 -3.3409436 0.12272836 0.34007254 0.29629108 -0.080542676 1.5942724 2.2142563 0.081475325 1.5236815 2.245776 1.0046445 -0.22142494 1.6511352 -1.2016596 -0.91600025 -1.1343791 -0.2687912 -2.567772 1.2909719 2.6377656 -0.642804 0.6252382 1.9699144 0.49732506 0.8748538 -1.0085295 0.5266672 2.4696884 -3.2669861 -1.0422194 -2.0100954 -1.0333756 -1.6675642 0.745594 0.49514017 1.6885105 -1.0279341 -0.7981943 -1.2169119 1.3192956 0.91995245 -1.1366308 -0.06127679 1.4638777 2.005605 -0.6022243 -1.3043134 1.136474 -0.22711241 0.2665463 -0.9848256 1.7228492 0.050961226 0.8682946 -0.6661606 0.43778765 0.8484937 -0.4436673 -1.1510134 -0.8996167 -1.6507652 0.28474167 -1.2450603 -0.6564125 -0.13740702 1.5895792 -1.4338598 -1.1839895 -2.8756015 -0.10268177 -0.16981141 -0.17903733 1.2538762 0.6285939 0.60421926 2.1538215 2.1678078 0.40786678 -0.7457411 0.29687512 -0.72733533 -2.5392778 2.3731706 2.9788458 -0.034739345 0.21232438 3.6877608 -1.49769 -2.3359392 0.70219934 0.69956064 -0.2260929 0.15026605 0.612459 4.891164 0.17339489 -1.5374994 -0.29097474 -0.8335283 2.3600729 2.1432424 -4.051721 -0.583261 1.2694132 -1.1318386 0.28743428 -0.6744423 -0.69720674 -3.6958117 0.86869705 0.4091576 -1.2687172 1.1174033 1.5717396 2.271487 -0.6170001 -3.0058026 1.0619026 -0.54644024 -2.7474878 0.2745296 -1.9481878 1.6023421 1.5053394 -1.8183317 0.69530135 -0.2758321 2.3185256 -0.10733976 1.1432766 -0.6194029 -1.7496624 1.9706147 2.6243143 -2.0739152 -4.090317 2.263127 0.1569848 -1.0368687 1.2770715 1.6153669 0.48700476 -1.6319624 1.9832762 0.36165518 3.2660363 2.0806973 3.4386992 -0.33708465 -1.008049 -1.180467 -0.49022877 1.2618856 1.8999561 0.5877294 -0.3268243 -1.6500647 0.23012018 0.9860425 2.9170735 -0.7686308 -0.8498081 1.3378459 0.50050944 1.2009878 1.09914 -0.28387263 -1.063386 -1.0810454 -1.238317 0.63631505 -0.50345755 -1.7839173 -0.9224242 1.0917447 0.42350328 -0.4932974 0.29753146 -1.719069 1.2306556 -3.9160323 -0.036007762 0.17501658 1.2811333 -2.5879133 0.95735633 0.55691564 1.0108963 -2.2026668 -1.6636224 2.1923988 -0.17606151 2.202614 -0.8826979 -0.19856885 -0.1250197 -0.3404522 1.2453098 0.38585663 -0.5420433 1.5475957 -0.5749684 -0.13963129 0.84080476 -1.4976398 -0.2761272 2.3972726 0.40693367 -0.8023926 0.9816022 -0.32278597 -0.43207857 1.8906428 -0.24415353 -0.48053104 -0.30062658 1.4301392 -1.2488282 -0.32564536 0.28956646 0.6574452 1.9378271 0.24401654 -0.38777745 1.5317597 -1.0175359 -0.57188106 -0.97351176 1.7249045 2.0215302 1.8186003 0.46275127 1.7324878 0.66613275 -0.8507157 -1.1774638 -2.7111967 0.78751177 -0.7693469 -0.24965861 2.5450811 0.11847836 -0.39439234 -0.36917642 1.5389444 0.3248248 4.1180677 1.3977844 2.0587878 -2.2987344 -1.2132316 -3.2916834 -0.685154 0.27645537 1.2434095 1.2891269	Isocaproate is a branched-chain saturated fatty acid anion that is pentanoate with a methyl group substituent at position 4. It has a role as a metabolite. It is a branched-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of an isocaproic acid.
22873049	0.7988877 1.8675511 0.86251915 -2.3292887 -2.8659508 -3.9322338 -1.6633418 -0.10008663 -2.0705462 0.841281 3.2012405 -4.125923 0.49903655 0.54253936 -1.266192 -1.1501462 -1.5821742 -0.9750705 -3.3155475 1.296887 -4.011538 -2.9713953 -1.0011969 -2.8594482 -2.1335137 1.0139554 0.96901065 2.67002 -1.0251485 -2.3452344 -0.09038533 -3.6670537 -1.7971514 2.1742716 2.8214889 1.5098008 -1.1594925 1.6676025 -0.47163063 3.635667 -1.4673829 -1.1883247 -0.90115875 -1.0766573 -1.8408296 -0.12654443 0.1503342 0.4656424 -0.97478974 2.8238122 3.4209666 0.6983151 0.44333363 2.1310663 1.6832349 0.22250545 1.6132674 0.36837608 -1.33808 -0.77579004 -0.76014084 -2.804949 1.1980078 3.273622 -0.14131068 0.66357684 2.6145318 0.8750095 -0.09824611 -0.38632214 0.14033476 2.4596744 -2.8649273 -1.374502 -1.6100736 -0.66278285 -1.9519838 0.5239832 -0.10406622 1.7806553 -1.7097596 -0.95295507 -1.0027974 1.8444307 1.3270509 -2.1727738 0.36485767 1.5335023 2.8883917 0.16759856 -0.26220113 -0.31346905 -0.9350791 0.40311337 -0.6913619 3.1286805 0.32960528 1.2733355 -1.6467665 0.16127585 1.6348863 -0.7886449 -1.7559661 -1.626157 -0.77109796 -1.1316435 -1.3672177 0.71690065 -0.90092146 1.5326431 -0.9971287 -2.846773 -2.617628 -0.07038386 1.3849344 0.042869 0.57947195 1.7566053 1.9148283 1.555939 2.0446856 0.032055683 -1.8062667 -0.18425207 0.89553213 -2.251906 3.1194956 4.0899916 -0.00973998 -0.027528629 3.786861 -0.25161502 -3.1020732 1.6021094 2.0223978 -0.03725603 0.21045284 0.114348665 4.4593973 -0.7111956 -1.5587577 -0.57447857 -1.3081241 2.1999009 2.9664123 -4.0179114 0.001973495 0.78298044 0.36116973 0.32017353 -1.4082109 0.20783785 -4.1260023 0.15558773 1.151616 -0.59560025 2.0797918 1.50066 2.0415297 -0.729889 -2.8310401 1.1083834 -0.25928038 -3.2488441 0.8597546 -1.563642 3.114443 1.4352005 -2.0355504 0.93750906 -0.65806246 3.712522 -0.064581364 0.8278155 -1.480624 -0.7505366 3.3733077 3.857135 -1.9818856 -5.1330233 1.6663699 0.24731578 -2.5190191 1.3257906 1.5433228 -0.7266667 -1.9198823 1.2921726 1.595998 2.7605286 1.7495955 3.5619967 0.459296 -1.0475742 0.030234218 0.016667962 1.7979192 1.1320338 -0.19327857 -0.87393856 -0.63872725 0.55906755 1.5434895 2.1638317 0.01879219 -0.8251562 1.1961366 0.6406245 1.7887368 1.3146731 0.7683936 -1.4134948 0.26181453 0.6854453 1.0212975 1.3318925 -2.3185241 -0.9457925 0.83439565 -0.03963128 -0.44423324 -0.046322517 -1.2879066 1.4467198 -4.7508817 0.05749558 -0.4750328 0.8549919 -2.4317446 1.6861508 0.9151846 2.0125055 -1.4051355 -1.4794964 2.9355934 -0.7798345 1.8027964 -1.1248103 -0.81994045 -0.5138715 -0.15271291 0.99778503 1.2605096 -0.5881762 1.9917458 -0.65594655 -0.73085815 0.0043246076 -1.830216 0.1693671 2.1398299 1.2859402 -1.0122668 1.6805719 -0.6255904 -0.61170155 1.2008982 -0.37669706 0.26830047 0.58050287 1.3562628 -1.1555607 -0.54669523 -0.3871472 0.24977651 1.8669388 1.0184503 0.18033388 2.8750596 -1.5449898 0.8230323 -1.4105074 0.09219895 1.1218147 2.9564385 0.538741 1.3483018 -0.5284818 -0.09054145 -1.0524292 -1.5289942 0.5443047 -1.1082592 1.5385914 3.5668437 0.5907181 -0.19364038 0.14124565 1.3755825 0.32710266 4.2629128 0.7638198 2.5783038 -3.901269 -1.3600336 -3.429864 -1.8921306 0.12924239 1.4706123 1.1703178	(2R,3R)-2-hydroxy-3-methylpentanoate is a 2-hydroxy-3-methylpentanoate in which the stereocentres at positions 2 and 3 both have R-configuration. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxy-3-methylpentanoate. It is a conjugate base of a (2R,3R)-2-hydroxy-3-methylpentanoic acid.
467787	0.8418294 4.451327 -4.4395843 -3.4655457 -8.439763 -2.2644815 -4.768967 -1.0411227 1.3669317 3.5853393 8.647568 -9.084844 0.26215127 13.653704 3.370152 -2.0666287 7.726158 -0.5027257 -11.2611065 3.5912335 -1.3955042 -8.948535 -3.7441647 -0.6590018 -5.6240253 -1.9812987 -1.0217506 13.532615 -1.5456985 -7.647202 1.967123 -1.2462673 -2.199842 6.3841076 8.651229 4.01308 -1.5216637 2.1580253 -1.0426421 -0.9955155 -0.71722126 4.1899014 6.3201375 -9.024466 -0.71453714 -3.9907155 3.7736619 -3.3962035 0.61023426 4.6712823 8.736466 -4.449074 1.8030319 4.1941314 -0.15759325 5.173829 -1.1715989 0.03673353 -2.2886019 -1.5491834 1.0617614 -4.0968423 -4.7592645 9.874193 -4.4688435 -0.14219496 4.6061497 6.627275 -0.75574434 1.5011894 -0.89206207 2.031452 -6.9360657 -2.3677723 0.60521066 -4.4500294 -5.371638 12.066084 7.0801806 10.454991 -3.917212 -2.3316565 -0.46961835 7.75412 1.9589729 -3.5053706 0.4474014 -6.562744 13.388696 -5.702311 -1.2022411 -2.9631732 -1.0934348 1.9855266 -0.79702604 7.7264433 3.3916683 3.5214481 -3.6768534 -1.1860697 0.86177135 -11.76021 -7.4369717 -0.6696051 3.6884353 2.4040356 -2.929609 -8.381561 -2.649509 4.97085 -5.659735 -0.5087694 -4.5605335 -3.523062 6.6282706 -1.7910321 1.4959457 -1.0636069 3.4968312 8.238114 2.472519 0.9766975 -2.8455224 -1.0408161 6.2021604 -10.169269 10.63549 2.513423 -1.4826076 5.9270697 5.563077 -0.11951059 -11.079666 1.5294294 10.246634 4.299883 1.7581393 2.7953432 9.052755 10.592007 -6.1754904 -0.9917066 -6.0023513 2.6821759 4.8661847 -9.201055 -7.300779 3.3391144 -3.8596144 -1.2126917 -0.8288417 -2.72679 -14.291577 4.303399 2.8819084 -2.3600159 4.1416245 4.027328 2.637755 -7.066903 -2.637098 4.1386633 -4.0931163 -3.669037 -2.3010979 -1.55851 9.207617 6.069555 -5.997805 -3.7053907 1.5081713 6.043681 1.3844063 1.0588623 -3.5759614 -3.6563091 1.592155 6.293869 -3.4578016 0.69739056 -0.18848455 1.1001968 -7.4535 -2.1085942 1.68089 -2.7809901 -9.361816 8.352716 -0.15994398 1.1037626 4.2878714 5.7497773 3.8106363 -5.1121025 1.7556068 -3.1870608 7.291315 -3.0587819 1.4455594 2.1087823 1.2949398 -2.903122 3.3344812 8.127491 0.99918664 4.108107 3.7711098 -2.7108908 4.9177175 3.7619238 0.87831414 3.4640818 -1.4387698 -1.8878825 3.4628952 0.6477303 -0.19532225 1.7276553 1.4111812 3.3070626 3.5580661 -6.1803193 -3.7890663 0.1590254 -5.058211 -3.8273535 3.8790996 -0.3442182 1.2983478 0.6023899 3.0054598 7.388402 2.6642625 -6.8214326 3.2279224 1.5650661 0.39194298 -1.8216352 -0.7756165 -8.121811 -4.691317 -1.5281262 -5.300752 1.0567336 -3.4766583 -3.2488227 2.6122246 2.3527472 -3.904905 -4.471843 2.5776799 2.8549154 1.1158977 -0.5753032 -0.44902712 2.8383336 2.8487406 -2.435639 3.8301873 -1.7347304 -4.681485 -3.257082 -7.0638633 1.9754382 -4.3469214 0.76560587 2.1841972 1.5090756 2.4648361 -0.55416334 2.3508515 -3.948537 -1.602071 11.48484 6.174278 -2.4421945 2.2934773 4.844438 1.1184857 -5.502443 -13.726235 -3.4232736 -4.8325357 5.464186 5.234279 -4.519053 -4.441624 1.1479298 8.397631 3.246146 3.8085632 1.4432653 11.159496 -0.9681312 -2.5321398 -11.5271435 1.726107 -1.2220716 0.13408795 8.009749	12-methyl-5-dehydroacetylhorminone is an abietane diterpenoid that is the acetate ester of 12-methyl-5-dehydrohorminone. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an abietane diterpenoid, an enol ether, an acetate ester and a member of p-quinones. It derives from a 12-methyl-5-dehydrohorminone.
6319	-3.4093022 6.778109 -2.586455 -4.4900413 3.715135 -7.7480917 -8.441263 3.553532 -8.081527 2.423946 4.987667 -2.246481 2.1481564 3.6102786 4.9814563 -2.5351229 1.4134586 1.2375883 -6.345825 3.6311326 -6.0203257 0.41683197 0.5111659 -6.276507 1.9279667 -1.4594678 -0.5266133 5.3983483 -1.3419801 -6.0081463 -2.2621427 -1.3496788 2.2516727 1.6609437 -2.3055072 6.3098345 4.078102 2.6485524 0.22361352 0.3224981 -4.2819853 3.712161 3.8998194 -3.207572 -3.1194823 -3.9970193 9.10593 -4.470647 -3.5503252 3.4363554 8.662742 1.7529316 4.0137076 1.7125069 -3.6193843 -3.055841 -1.9852184 -3.9491107 -7.336676 0.98115766 2.8331108 2.4186196 -0.16308714 -0.03782621 -1.2835028 4.8028336 -1.6030171 -0.62891096 -2.8931806 1.7915977 -0.28560817 4.1268363 -2.5697837 2.822397 -2.7167258 0.9806962 -2.9661398 4.0143433 4.626125 6.960264 3.047531 -3.233303 1.3383849 0.49891925 -4.1406717 -2.8493521 2.3753104 -4.1645293 7.3896046 -0.63702625 -1.1296108 -8.704229 -1.3272057 3.215223 2.6501827 1.997829 -0.59999293 -1.2905332 -9.952537 0.9021086 -5.2249093 -2.581122 -4.722763 -2.5745258 3.3816028 0.483285 0.1918154 -6.4462266 2.3332562 2.3715765 -5.097713 -5.858036 -4.658796 -3.3255677 5.5356946 -5.239936 5.2788486 3.0234776 -0.9867586 6.4338565 0.12419519 -2.8482423 -4.333108 -1.7056456 11.414913 -6.1866817 3.7229035 6.237059 0.83154637 0.10687236 6.92397 1.0012993 -6.8210692 1.8743422 3.9769862 2.9697287 -5.8863378 -9.169327 -1.47853 3.9173322 -0.80775094 -1.0144254 1.9247345 3.5914738 11.194769 -6.374821 -1.6913874 1.2282314 -6.5105367 1.4850795 12.526539 -8.458487 -11.802086 3.2268925 -1.2877702 -2.4868631 1.2845415 -2.589672 0.4263888 -8.986387 0.44632253 -2.2572415 -5.7778873 -1.9341573 6.1521964 -2.1160233 10.410302 3.5684676 -3.5659559 -5.1594563 -1.6690384 -5.361732 6.7887926 -1.4602706 6.5801163 -5.9748344 4.295107 -1.4329982 -9.082659 -0.29536858 11.142812 0.13132977 -4.740488 0.3686642 4.2587643 2.7872672 -8.402958 2.8563266 -3.516122 0.033189133 9.17736 -5.376477 -1.6131895 -4.227078 -6.1642733 -3.2828295 3.5150685 0.5361643 -0.002099868 -1.3146466 1.5510392 -13.2866955 1.4389627 2.421654 0.75802684 2.2780194 1.3885412 -2.6555781 7.7482157 3.392768 -2.1683636 10.747208 1.7696697 3.1023226 6.222205 0.9777188 -4.591996 3.6594534 -1.1986302 -4.0253797 4.448653 -9.879565 -8.703974 -4.4920106 -6.887285 2.8127413 8.843432 -3.1166933 1.7438601 -2.209905 -0.96069473 10.343022 3.0345504 -3.0479708 -3.4352021 -0.20909995 -4.584027 0.81757 2.9042397 -1.445201 0.33489072 -4.9789543 -3.3400352 -0.4314164 -2.4418576 -2.6672704 4.51716 -1.7485863 -5.9292455 5.1222544 1.2291421 8.280834 7.162679 -1.3104488 -6.5892096 0.14970806 4.89111 -2.9818301 0.5651968 -6.896178 -2.69196 -1.1892501 -5.6088734 4.251994 -8.252716 -1.9211948 -3.2722738 2.9105542 0.4143327 5.446761 2.7497616 -1.2255473 2.302786 7.5439987 10.714711 -6.592579 3.376741 7.4166646 2.7477713 0.7557889 -8.781121 -9.49854 -4.5878654 9.421605 3.8943777 -1.3261383 5.4574385 -2.4280806 4.674397 -2.505136 2.0442708 1.2986226 6.5923777 -2.1940262 2.6985552 -3.4348226 1.3481284 1.4137251 -0.60311013 3.9300356	N,N'-diphenyl-1,4-phenylenediamine is an N-substituted diamine that is 1,4-phenylenediamine in which one hydrogen from each amino group is replaced by a phenyl group. It has a role as an antioxidant. It is a secondary amino compound and a N-substituted diamine. It derives from a p-aminodiphenylamine.
6446027	3.813138 4.362695 1.1107564 -6.060272 -0.5960376 -4.775002 -3.4906945 4.6614575 -6.285701 4.719564 7.169304 -6.6299615 3.8549304 -1.3173368 -0.28908464 -5.3589926 2.9319022 4.009548 -9.290081 1.4012527 -2.9294715 -4.3963614 -0.41823304 -10.131728 -3.3321548 4.705576 3.5872955 8.875699 -5.4192343 -6.344169 -1.0834851 -3.7799644 -0.80962473 5.652016 7.6837463 5.926612 -1.4799439 8.978153 0.4387576 6.367547 -0.66272485 -5.025017 -0.023605868 -1.7727745 -7.739463 2.3105717 -1.688798 1.6114773 -1.8931389 2.9470575 5.8130274 3.8584623 3.757016 5.5561543 1.7368971 -4.2818985 -0.7437568 -0.7312674 1.7988825 -3.137543 -0.12886785 -7.0632067 0.17130579 9.242199 2.5598044 1.0883943 1.0410708 -0.21725583 4.679623 -4.0758066 3.295655 -0.28935918 -5.19478 2.5394893 -2.0517948 -0.4339247 -3.543907 5.0708585 2.3276224 3.0648906 -4.7694993 -1.7394304 0.18284541 7.5825906 1.8640013 -1.0246729 -1.7076706 1.161324 8.546833 -4.5965676 2.2847974 5.2343655 5.4918017 0.41495675 -0.38752937 -0.51129633 0.5785552 -0.9924397 1.3294628 3.8550234 3.5604556 1.6262612 -4.8708563 -1.6188194 -6.208175 5.1855197 -0.30974555 0.0060836524 3.2320318 5.941692 -3.2952855 2.63962 -8.633729 -3.3665857 -0.33063337 -0.35644126 -2.3710003 5.597815 4.100052 8.465637 9.225666 0.8515917 -0.67827547 -0.63640213 4.197696 -12.240144 6.6343637 8.450799 -0.87606484 5.681193 8.449239 -5.2912207 -4.5444584 3.4612806 5.9677196 -2.9670315 2.7151756 1.3719716 12.226635 2.405326 -3.5116801 1.2437024 1.0903244 4.7063932 8.011882 -13.834053 -5.089643 7.656363 -5.8485284 0.20245108 0.034878477 -0.9694043 -7.0487084 2.4548533 -1.5035064 0.6533829 2.9675074 7.8769073 12.309658 -1.6770525 -10.466475 4.189724 -2.035111 -5.4019156 6.7416706 -0.51906055 4.573066 9.320028 -4.3579226 4.6932964 1.6981502 8.013619 -0.6516268 2.8436923 -2.4593456 1.0572168 11.163394 4.050676 -7.8023915 -7.672973 3.261834 -0.14118195 -6.10223 0.72811526 6.0338244 3.5934057 -4.596341 0.20750774 1.8627158 6.3026814 3.2765446 10.248602 0.09573728 -1.8757335 0.99693406 3.1493733 4.8821783 4.1769915 5.0609026 1.5260804 -3.7095156 0.32392418 2.1343572 2.4293144 0.00606364 -5.7541676 1.7319694 -1.4779701 2.4282975 -0.22816123 -2.7536087 1.8807175 5.669153 -7.583047 4.1768155 -3.1240826 -4.153221 -4.5489917 6.6534457 -2.42809 -2.3936245 7.911495 -6.1737213 4.478064 -13.189467 3.7157815 -4.392056 1.3589509 -4.390849 5.025685 1.6173214 1.991871 -3.2152288 -4.218592 0.65544575 -0.15809464 7.0074806 -2.1517763 -4.438196 -2.9972036 -2.2717636 -1.7561594 1.3123648 -2.050851 0.9636975 2.5363913 0.3969915 -0.58609575 -3.884867 6.27467 6.1837263 0.24035792 -1.5427377 1.262295 0.99562365 -3.5194607 7.322474 -3.8352244 -5.9012837 -5.396496 2.5421817 -6.3442993 -2.2290325 -3.2403238 2.0247602 2.0587523 4.357433 -4.408615 6.0609975 -2.9872637 -4.5102124 -2.6820586 2.8768752 3.2726352 -1.0684386 8.56854 -2.7680564 -0.40513 4.1322227 -3.6862202 -7.0652504 3.3770356 -2.1218438 -1.083435 5.581044 3.7902796 1.7400181 -1.3161523 6.014649 5.3548164 6.9856997 1.8100498 3.403926 -0.062040683 1.7706126 -4.1155086 3.508027 0.7349235 4.2678847 4.543304	13-oxo-9Z,11E-ODE is an oxooctadecadienoic acid that consists of 9Z,11E-octadecadienoic acid bearing an additional 13-keto substituent. In addtion it has been found as a natural product found in Carthamus oxyacantha. It has a role as a metabolite and a mouse metabolite. It derives from a 13-HODE. It is a conjugate acid of a 13-oxo-9Z,11E-ODE(1-).
176648	0.395678 6.251772 -2.7242088 -5.7109056 -1.2177197 -5.3981395 -5.245783 3.2024558 -4.8607903 3.1446533 6.4345565 -6.7893934 2.9645908 7.4026904 2.7655036 -3.9169748 2.7252834 -0.6622498 -9.197668 5.3069906 -4.2969537 -2.6207335 -0.22842577 -6.048578 0.010162666 -1.202745 -0.32141277 7.76448 -1.774074 -8.30678 -0.57492924 -1.4924104 -0.006880313 5.165074 0.46656397 6.199017 1.0585266 5.669712 -0.64708996 2.7768536 -2.040054 3.5306916 3.7756708 -5.799055 -3.662202 -2.7307894 6.4702845 -3.7809186 0.13808839 4.3633122 7.339921 -1.2916954 2.8657765 3.9072204 -0.2887985 -1.4913619 0.21618043 -6.892044 -4.8075914 0.44759125 -2.6021655 -1.5128919 0.30814353 4.6614537 -4.0746737 3.3695016 -1.0348985 1.4289358 0.2745985 2.4149344 -0.7238153 3.825566 -4.8132267 0.08879247 -2.8768919 -1.6608051 -4.8723145 4.653549 5.702386 8.836445 0.7766792 -2.530132 2.219444 2.2624757 -0.82342625 -2.5027263 2.2432647 -0.6847091 6.877837 -1.9465715 -2.8458278 -2.242056 -0.32504493 2.7631807 0.25006607 3.5430298 0.6586738 1.155871 -4.216556 -0.85869503 -3.0573864 -6.5976124 -5.075785 -2.9039285 1.8012104 0.40950066 0.4193871 -8.159967 0.7664825 2.8103771 -3.0306256 -4.475743 -7.6103935 -2.8198555 3.5424585 -2.391118 6.0363445 3.3550262 -1.7574711 4.245019 2.40589 0.2194523 -4.144823 -2.381698 6.8589168 -9.747955 6.9764094 4.3792205 2.4683607 2.4926689 9.434009 0.107573695 -9.3794775 5.03054 4.453129 2.5381536 -1.6401203 -2.4524434 4.233822 4.9271197 -3.9671144 0.1591484 -4.554343 1.4675386 10.6754055 -9.044866 -0.7687457 2.7486575 -5.602134 2.1880836 6.881347 -5.4436603 -12.48752 2.9568734 -1.4870985 -1.459977 2.8953395 1.3717595 2.664566 -7.7730403 -4.2853417 -0.9433735 -5.835347 -3.8911753 3.4751048 -3.3115551 10.881138 7.4097104 -4.8007145 -0.3818853 0.7067232 0.84543777 6.379224 2.6811187 2.5093992 -5.5910735 7.4783134 4.461612 -7.3502603 -3.288167 9.52023 1.4679223 -4.5566654 0.558904 3.437423 1.1546474 -9.326937 6.299665 -2.2580414 1.7218877 6.647173 0.47604078 -0.20946288 -4.809618 -3.3574812 -4.4015384 2.5005722 0.7277554 -0.42161447 0.30096164 -2.0098329 -7.6967335 1.1676576 3.9009883 0.31768182 0.553175 2.602 -0.6286923 5.9862 5.381009 -1.2355046 5.80971 2.5700984 1.4341555 3.5588777 1.4969729 -4.791463 4.248487 1.1759138 -3.2239227 0.90068674 -5.8669324 -6.9226704 -0.8759939 -9.689869 0.9282823 7.684094 -0.5173295 -1.3121339 -3.0661144 5.6444073 10.970604 -1.2387351 -4.351827 -0.7912774 1.4776632 -2.2817116 -0.14702624 -0.014366082 -0.2736567 1.061571 -1.6456013 -2.256989 -0.05620365 -3.062811 -5.011353 2.3067794 0.3443492 -6.6789002 1.9526176 0.9623681 5.4182515 3.3249564 -2.4900923 -3.4071517 0.26285738 3.1540833 -2.135529 1.0282449 -5.592739 0.2830161 -2.5710857 -4.7506466 3.1638677 -4.623215 0.57563376 -1.9035614 -0.22233601 -0.57824105 4.2138844 0.46265084 -2.3825555 2.8434343 6.6554713 9.471466 -7.3728533 2.7838519 4.6432233 0.45161703 -1.9366128 -9.542076 -6.1038876 -5.7573676 7.679804 4.3854427 -1.5570519 6.6869335 -0.42717993 4.998434 -1.0897927 4.3482423 1.2354683 7.1561847 -5.48779 -0.13578843 -6.945152 1.0470505 2.5241966 0.1430795 5.2380147	Benalaxyl-M is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the more active R-enantiomer of benalaxyl. It is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate, a D-alanine derivative, an acylamino acid fungicide and an anilide fungicide. It is an enantiomer of a (S)-benalaxyl.
70679245	5.207089 9.493388 3.0512512 -12.98441 6.126478 -11.180927 -4.092098 9.686124 -9.154915 6.1403127 13.216818 -15.31273 2.0538712 0.89666 -0.9678777 -8.448095 -4.025843 7.1535826 -21.084034 1.5022979 -11.715355 -10.797687 -3.2410717 -19.875486 -9.3274355 13.840282 1.3173882 17.722212 -10.549784 -12.383878 1.7778981 -9.80042 -3.462847 10.840364 15.408233 12.370536 -7.4625683 24.750277 -5.3561883 11.376624 -4.420672 -14.780587 -3.684012 -5.0489416 -20.17102 1.1570265 0.12870029 3.2555466 -0.8203343 8.435036 15.075653 3.9944375 12.620723 7.043617 11.593052 -13.301252 3.1889958 -1.142142 -1.7861974 -9.528772 -1.7502115 -19.636774 6.6509337 21.342155 7.889292 2.8116534 2.1618497 -2.6469617 6.269802 -6.6078544 -0.670385 0.8740896 -11.290258 9.541535 -3.1958745 3.2703717 -8.238631 9.587551 3.172734 6.764858 -11.752334 -1.8251185 -0.077525325 11.958589 2.5542634 -2.554048 8.191047 5.9301424 23.099722 -8.483186 0.3532179 9.190639 10.78162 -3.6933315 -2.1825612 2.5631115 4.9719357 1.1119542 8.097485 13.758829 10.470871 8.67529 -7.241848 -1.3824278 -15.591526 6.15239 0.6109589 -0.1794193 7.922656 18.54475 -12.896571 4.556052 -17.814917 -3.0315251 6.2176914 2.8493814 -4.471141 7.294625 9.913248 16.877487 21.951748 5.8574653 -13.583961 2.2552328 7.753483 -32.224586 18.133535 23.56219 0.6963984 13.318064 20.917118 -12.067637 -9.228885 7.735016 12.053894 -3.9625406 8.325176 3.8000553 26.244091 -0.20032357 -10.960718 2.3647666 1.8467977 9.810592 21.782938 -27.332743 -5.884557 21.080545 -16.63428 0.77644044 6.514591 -1.3708768 -17.509045 5.793436 -9.021689 6.188283 7.4412436 19.792902 26.649176 -2.7095668 -15.773555 7.791711 -11.743657 -14.388611 15.160245 -0.004397786 10.263118 16.759232 -8.673603 12.063206 8.728886 20.603592 -1.2647365 1.9970634 -5.0198956 -3.251672 28.669838 10.8242655 -20.172619 -24.78498 2.7144072 4.2760453 -9.760697 -1.7342148 13.5885935 8.541734 -6.097863 2.5151305 7.884545 16.057438 8.850259 24.66844 -4.451627 -4.8055706 -0.26685593 1.4103194 1.7594117 11.722115 7.574569 2.4788861 -11.5898905 -2.3773153 6.129307 6.1024947 6.052353 -9.612763 1.5899079 -0.92840064 4.0808134 2.2465189 -6.354119 -3.2767057 5.3642344 -14.05696 -3.0884898 1.405324 -9.699437 0.88695574 16.80992 -5.588167 -6.07487 9.589478 -8.654443 5.6404796 -29.700283 0.31476617 -10.303978 0.14771739 -9.29145 13.380614 2.6290648 5.969417 -10.029763 -9.392402 5.4524536 -1.3078127 18.594194 -0.83439344 -9.550565 -0.08568734 -2.0778296 -3.0031073 7.3193374 -7.4383583 9.264752 6.3700824 1.2327876 -3.901942 -5.878276 12.521592 8.840731 2.6905253 1.4685831 4.7843375 1.8365939 -5.215487 10.199869 -11.277938 -11.42102 -7.357057 6.075681 -9.464263 -2.546261 -8.462285 14.003545 0.83068097 3.7211192 -9.494346 13.548914 -6.7216372 -8.885706 -5.713817 3.9568162 2.6010597 6.4364433 19.319687 -4.474173 -7.187823 11.425971 -7.6038218 -6.8467007 -1.9508789 -7.400131 -0.54401433 16.720943 6.0559483 2.9657202 -1.4081414 10.867725 7.9877763 16.717571 6.080103 11.287568 -5.535171 7.0133553 -13.74896 2.1109695 4.7138295 7.6544404 9.072192	N-heptadecanoyl-15-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 34:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and a heptadecanoic acid.
2752638	-1.2107841 3.292775 -2.7259626 -0.792588 -0.41855562 -3.3624496 -2.2820768 2.2905598 -0.7673755 -0.4143021 0.97199166 -2.7889402 1.2796896 5.8630276 2.283568 -1.8359246 3.0311744 0.10376907 -5.2414594 3.3491852 -2.3220599 -1.7454348 0.52645487 -3.949335 -0.18957712 -1.7042042 -0.084382296 3.5964363 -1.8299042 -2.632358 -1.8469923 -0.72220284 2.951148 3.134759 1.000088 4.598077 1.1587982 2.1761212 0.24378571 0.91033477 -0.052800648 2.1736462 0.78325444 -3.8372703 -1.1083126 -0.55205375 4.0296903 -0.8031377 0.35217518 1.721681 3.5406008 -0.73973787 1.152216 3.420261 -0.9817402 -1.6107659 -1.3929038 -3.8924193 -2.3711193 -0.012543224 -0.5919174 0.41935486 -0.5261648 1.527294 -2.7725022 2.46363 -1.7321657 2.4413798 -0.8545022 0.53249717 1.4884632 2.3163135 -2.3007946 -1.9945054 -1.5233333 -1.6020329 -2.9207237 3.292299 4.014338 5.479889 1.3389599 -2.6837044 1.1482167 1.5206246 -1.6802704 -0.8313319 0.27429932 -1.050196 2.3576813 -1.1764008 -1.9300356 -2.0670667 0.4916668 1.5422093 0.1415145 1.5614401 -0.36869806 -0.3550434 -4.4743824 0.14679036 -1.6512487 -3.536142 -3.8553874 -1.9642999 2.3361335 -0.100749135 1.0991191 -2.6411722 0.26595673 -0.15534054 -0.28279635 -2.2287002 -3.1765163 -1.9635736 3.6898391 -3.0593264 3.4666488 0.8246375 0.76640093 4.391242 1.3936968 -0.4023285 -4.3321247 -1.8719949 4.753972 -3.667972 3.8414307 1.3620087 0.27750027 1.2783339 4.042115 0.28989875 -5.869087 1.3230991 5.1222296 2.019322 -1.7207193 -3.3041413 2.860057 5.4591713 -1.91435 -1.470506 -1.2318037 3.28373 6.195659 -3.5622752 -0.9651132 1.2968342 -3.5318935 1.6570146 4.0192294 -1.9200114 -9.610034 1.1152418 0.054350913 -1.0722107 3.5631423 0.10451569 0.9997009 -5.543299 -1.4001 0.4176002 -2.2047734 -2.4035347 2.7438369 -2.9431345 5.0521493 2.9866073 -1.832593 -1.6400101 -1.5889505 -0.88593733 4.0450206 -1.1070919 1.8742819 -1.8409762 2.900511 1.0064924 -1.5649111 0.06837064 5.1336384 -1.5842649 -2.6689138 -0.5677635 2.7392168 -1.7218902 -5.502108 2.0283809 -0.20055164 -0.32580218 6.0799093 -0.13969627 -0.10258071 -1.7588403 -3.7555416 -0.78795534 2.8536398 -1.7368789 -0.76286167 -1.4863535 -0.5027604 -4.8926244 1.5190151 2.2340431 -0.9211092 1.3751384 1.6729001 -1.774737 4.734664 2.2931623 -0.5267498 5.466694 0.87424093 0.64805543 5.07932 -0.17035878 -1.3011779 1.3960971 0.2967226 -1.7774501 0.10434586 -3.79178 -4.444131 -1.390517 -5.3394756 -0.37682557 3.2688456 -1.5508859 1.1438744 -2.728656 1.111876 5.244155 0.8114278 -1.5970141 -1.0941808 -0.47008777 -0.39408037 -0.13569911 0.6694238 -0.14415821 1.4353572 -3.0934227 -2.3778784 -0.17564431 -0.893181 -2.8405392 2.558095 0.76192683 -2.2682593 1.562207 2.3526664 2.371516 1.4453146 -0.82033354 -2.3483446 0.34391543 3.1976478 -3.492809 1.3143694 -3.8298588 -0.60185206 -2.3207595 -4.442771 1.6086824 -5.3315406 0.51821953 -0.21798678 0.19696674 0.198082 1.27356 1.4835671 0.105426714 2.0156646 5.57703 4.3082666 -2.8312683 2.1031694 3.3414972 -0.3607698 -1.8009615 -4.7057333 -3.4557726 -2.4801562 3.4074585 1.6378751 -2.653272 1.9396832 0.29626775 3.0623882 -1.4210978 1.6436414 0.4454319 4.3077374 -2.3249128 0.62375116 -2.3878322 0.8161464 0.5324971 1.0545863 2.4616706	3-methyl-2-indolic acid is an indolecarboxylic acid that is indole-2-carboxylic acid in which the hydrogen at position 3 is replaced by a methyl group. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-methyl-2-indolate.
46931087	0.33605176 0.63381857 1.3260037 -2.1337595 -0.839329 -4.650734 -1.6372205 3.0620258 -1.5198202 2.9501023 4.961301 -3.7604365 -0.21932304 0.3859797 1.0647755 -3.9164495 -3.24025 -0.44232008 -3.400534 1.4963748 -6.4512415 -2.9559178 -3.867516 -4.1639504 -1.3736044 1.6704202 1.4150046 2.8507917 -4.047479 -2.1467886 -1.9609127 -4.168812 -1.3109609 2.8362408 1.5899949 1.7884604 -0.40232024 3.3035085 -2.0535016 2.6366794 -2.3070867 -3.4286869 1.2184976 1.4587468 -2.7636325 0.9316878 2.9447348 -1.0265257 -3.0112565 2.8677273 3.7385004 0.9096799 3.1188164 3.129076 0.7474243 0.6665585 -0.049067482 0.8128227 -2.3321006 -1.2266777 1.0126874 -0.7630572 0.11830428 0.3408214 -1.1432143 1.3479344 1.7058289 -0.48532736 1.4499581 0.112525254 2.1300428 0.399233 -2.0063803 -1.1822685 -2.7691977 -2.5819154 -2.3164217 1.647505 2.41959 4.218085 -0.08700338 -2.1211965 -2.0395086 1.6435862 -0.071935095 -2.84749 -2.4504585 2.755752 3.158654 2.789752 -0.3025053 0.016833767 -2.326186 0.802052 -1.522996 2.9300177 3.0450513 -1.1132157 -2.0756543 1.9002603 -0.5768776 0.34719226 -3.9543872 0.07017619 -1.6774862 -0.650625 -1.4911712 -1.857982 1.4120294 1.0775763 -4.748743 -1.4984739 -1.075756 -0.33573982 2.6998084 0.6667923 1.5690292 -0.4747144 -0.3415529 5.05323 4.68936 -0.46467558 -3.056563 -2.034676 1.0343015 -3.0764046 4.6367598 1.5907229 1.2980433 0.9130597 4.374885 -2.0222232 -1.5434364 1.9475082 0.78929305 -0.078258485 3.27013 -1.5330036 4.7169495 -0.01271072 -3.1572454 -0.08595615 0.8301518 1.7568804 4.411424 -3.0267828 -1.2675337 2.8972259 0.0058823153 0.21045098 0.6216507 -1.8506646 -1.73304 -2.3574312 1.3923569 -0.29478198 3.0600462 0.16175437 1.6127238 1.354563 -1.8143431 1.4917161 -2.047086 -1.9160324 1.6061053 -2.925419 1.4749963 0.96689427 -3.2195044 0.32988346 1.5584853 2.630897 0.59339523 -0.1632479 -0.44232404 -0.28172076 3.8168116 4.580573 -2.5178277 -5.7629347 2.375402 3.206727 -2.3328362 0.31364542 1.10093 0.8408427 -0.94505227 2.0470185 1.9027375 2.7017891 3.2819614 6.2014027 0.87361616 1.305388 -2.8318493 -0.97761786 2.458015 1.2431738 -0.07875616 -1.0812848 -3.0989864 -3.6931276 4.2797174 5.048717 -0.78658545 0.089658074 0.5223693 1.5403157 2.2846851 3.7164083 -2.8268614 -0.55777663 -1.0559101 -0.34689558 1.7344157 -1.1830068 -1.8101878 -1.8399706 -0.46246457 -0.135529 -0.13997582 -0.2935495 -3.5052822 1.6384157 -3.299305 -2.790547 0.71160823 1.5373592 -0.7652358 2.107477 -1.3848543 3.4599726 -1.1689941 0.752115 3.0258017 -1.4233837 2.8139193 -0.6917074 -0.5475693 0.5547816 1.5445518 -0.06398789 -0.73880064 -0.7467817 1.09384 0.10830328 2.3398502 0.56234145 -2.5424223 0.7082626 1.91197 3.1881206 2.0958543 1.8809973 -3.41203 -1.7477673 1.0548608 -3.0565035 0.83893305 -0.8339096 2.997712 -1.3184988 1.1463823 -0.10093929 -0.074563354 0.06627259 0.5792948 1.6749558 2.993201 1.2161136 0.9448003 -1.6441039 1.3113976 5.3671565 5.124017 -1.1918343 2.625012 -0.532623 0.07236773 -1.6826812 -2.773144 -1.8872218 -4.0316815 0.75036705 7.8268647 -2.5063374 1.4740225 0.41128385 4.003318 1.3352501 7.657631 0.01655569 3.451376 -3.8989234 -1.0296133 -2.7468622 -2.508336 0.47273818 4.6492915 0.90098757	Tauropinate(1-) is conjugate base of tauropine in which the carboxy and sulfo groups are anionic and the amino group is protonated; major species at pH 7.3. It is a L-alpha-amino acid anion and an organosulfonate oxoanion. It is a conjugate base of a tauropine.
24462	-0.011698514 -0.066998735 -0.15105143 -0.1281818 -0.05736494 -3.4293635 -1.0114855 1.4328849 0.40947676 1.7106304 3.2767305 -1.7645681 -1.5284724 0.87627816 1.6424019 -2.7200458 -1.2811565 -0.63575923 -3.0101693 1.1898732 -3.360345 -1.2403344 -0.7642636 -0.74480814 -0.10577943 -0.97184014 0.13111117 0.32652986 -2.9316294 -0.3020439 -1.9490757 -1.2021669 -0.56153846 1.9338256 0.14665982 0.997737 -1.1987689 1.274502 -0.9744538 -0.37068528 -0.49508148 -0.7960119 1.059833 1.5514853 -1.1594719 0.83206195 2.5158463 -1.4411235 -2.5127196 1.1859758 1.5994215 0.5265957 2.5643792 2.1154246 -0.7172037 1.8526795 -1.8316531 0.3033206 -1.5135614 -0.98568666 1.9540507 0.114135616 -0.6473381 -1.3761536 -1.802967 0.42329723 1.3247346 0.97121674 0.5371175 0.0029307902 1.1535497 -1.4509513 -0.3371992 -0.8704401 -1.478153 -2.0562818 -1.8862965 1.4825414 2.7007554 2.3151345 0.93156195 -1.9074956 -1.9534016 0.4779392 -0.25766245 -0.63118386 -1.9056239 2.0960124 1.437282 1.2201695 0.15697213 0.12164815 -2.8661425 0.7493853 -0.90652096 1.0943811 3.8502345 -1.149022 -0.84185904 1.491216 -1.9813709 0.43738526 -2.131755 1.0664817 -0.0039816797 -0.38795376 -1.0154872 -1.7085409 1.2515295 -0.08165327 -4.8182526 0.44079798 1.3314217 -0.9628347 1.8175948 1.1671839 0.41512066 -0.68458897 -0.923206 3.098015 2.8594425 -0.7781189 -2.518941 -2.6009614 0.94878066 -0.22074273 2.1029863 -0.83393633 0.91867465 0.95700526 0.476688 -1.0192459 0.23874207 0.9930538 -0.08392621 -0.27208257 3.6840687 -1.613466 0.820351 0.938548 -1.6706642 -0.10871034 0.049922556 -0.28239757 3.214412 0.8551974 -1.3183076 2.176265 0.9942692 -0.8188172 1.4255395 -1.7284286 0.9241327 -2.3534107 0.4776628 0.31885135 1.001774 -1.0051842 -0.044175684 1.1277131 0.010841966 0.37720618 -2.0672941 1.7192461 0.7650645 -1.9610155 1.091201 -0.3357825 -2.1081698 -0.45320076 2.431982 1.0972883 1.4287264 -0.32583252 -0.015307479 0.6252542 2.559877 3.2073398 0.8214648 -0.7010202 -0.32882112 3.2643473 -1.1734316 -0.19099617 -0.16137281 0.859589 0.1308671 1.2186729 1.2998861 0.50116277 1.9698038 2.871669 1.3168243 1.5796796 -2.2160928 -1.5201497 2.3617644 0.34596297 -1.0385118 -0.61100984 -1.7707433 -3.6657875 3.06647 3.3245902 0.48756608 1.1007088 0.00061746873 0.8503506 1.6013982 2.8683755 -2.372709 0.15501189 -1.312551 0.7889058 1.1147084 -0.87149 0.5297369 -1.2574487 -1.6732337 -0.13298593 -1.0770267 -1.018653 -1.7710147 0.84887 0.058651134 -2.839789 1.2600923 0.663352 1.0787321 0.07968968 0.008773077 2.6503575 -0.059286356 1.8404169 0.3219151 -0.23270679 0.9497122 -0.21006477 -0.7121355 -0.7544173 1.239403 -1.4806482 -1.0474211 0.033513505 -0.28825647 0.86105525 2.8496013 -0.21488863 -0.62874085 -0.2565675 -0.19326282 1.4431627 1.134757 0.031768516 -2.1653116 -0.26959762 0.023209311 -1.4056908 1.0985943 -0.7318615 1.2421767 -0.82919824 1.3806775 1.2019227 -0.27112067 -1.5520686 -0.38943934 1.8701185 0.5134281 2.1224282 1.1671828 -0.69543886 1.0457416 4.031598 3.0572014 -0.20642152 2.2055504 -0.7674962 1.0904762 -0.99365914 -1.3981111 -1.3583825 -2.2025285 1.4723972 4.262398 -2.786788 2.0398023 -0.49261415 2.4182854 0.9368439 4.5416565 -1.1986372 2.3466947 -0.8970694 -0.29932025 -1.2927659 -1.324832 0.7437273 3.0691152 0.6441737	Copper(II) sulfate is a metal sulfate compound having copper(2+) as the metal ion. It has a role as a sensitiser, a fertilizer and an emetic. It contains a copper(2+).
445154	-0.5165252 3.073564 -0.7109008 -3.5913634 2.2029307 -8.100435 -5.3826494 2.513774 -4.626277 2.5063405 8.829792 -7.5153465 3.7103577 7.7446475 6.4664593 -0.65711045 2.9192247 0.87008095 -8.3852005 4.4747763 -3.5647144 -4.5254316 1.2748739 -7.0596237 1.3379104 -0.48598662 1.3421508 7.182465 -3.1166625 -2.5354419 -0.78841746 -1.916674 2.6078668 2.323603 0.7143296 2.821702 3.0698535 1.4262797 0.7064699 -1.2445486 -1.9646434 0.94783175 1.1909169 -5.111243 1.5202029 -1.2501396 6.80703 -2.8254302 0.7424684 4.009693 5.3392553 1.2052299 0.21805446 1.7939717 -2.9067316 0.8474422 -6.14724 -2.4065623 -0.4930675 -0.31981266 -3.5592027 -0.24189407 -0.96760577 0.4675534 0.53814393 -0.12317543 -0.5178784 -0.7913511 -1.527509 0.60888207 3.4045496 0.6075921 -1.0762684 1.1570127 -3.009477 -4.1741495 -6.001948 8.291176 6.5777855 6.083821 3.2189927 -2.6860192 -0.3791166 -0.77868915 -0.7209926 -1.2117159 -1.3237853 -3.1162398 7.463631 -3.2238631 -0.21637581 -6.648298 0.24625376 -0.33068454 0.7906734 -1.109199 1.0920106 0.23235637 -7.898216 0.8091227 0.5492964 -4.785341 -5.235042 -1.242555 3.3535445 2.022203 -0.4542343 -4.4347343 2.7579212 -1.381207 -2.8713725 -3.0268884 -2.5932968 -2.4204035 5.5667014 -3.453697 2.7550807 0.38174957 1.1162682 6.1440387 2.969416 -1.2730304 -2.904515 -2.3904207 7.983285 -6.098101 2.4401383 6.1871934 -1.7591307 0.4372308 1.8529171 0.11301538 -6.4999404 -3.0088608 6.004194 4.492842 -1.932228 -5.2741375 2.5253727 5.1951447 -1.7856462 1.1712197 -0.41786104 2.789728 8.490292 -7.2245955 -1.993852 0.20292315 -4.9900217 0.9530451 7.436224 -3.7533813 -10.839188 2.4572637 -2.1465418 2.1577797 2.2286842 -0.1977134 0.57385534 -6.820635 -1.1136369 -0.4084776 0.08189866 -2.5780263 7.5468187 -0.82352936 7.475184 3.7139888 -1.2747582 -4.5764346 -0.80056024 1.9197267 5.3171463 -0.76870847 1.7568828 -1.6055436 3.899803 -1.3847699 -4.3590994 2.7966945 5.161773 -1.5985713 -7.9475665 -3.247014 3.0877945 -1.0782473 -6.0614386 0.22515367 -2.4622014 1.3924843 6.1895947 -1.0402229 0.79702675 0.11671747 -4.3267093 0.3749212 5.9235525 -1.3457631 -0.0910592 -1.3064809 2.7670212 -7.0982647 2.2445965 1.2830337 -0.653491 -1.5096713 -0.31661567 -3.426393 5.687195 1.2400897 -0.5300573 6.0760984 2.3427627 -1.1413987 4.1911626 0.25243875 -0.8301875 1.1415547 -0.92432636 -3.7686863 1.5683099 -6.0374207 -7.128418 -2.3058095 -4.9596057 0.58154374 4.116943 -1.7720842 -0.24019101 -3.2432394 3.3379722 9.057287 2.9967654 -2.3571916 -3.962608 -0.8538743 -3.6764688 0.98102057 0.156066 -2.9590368 -0.08057263 -2.9925542 -1.5499539 0.16709018 0.9098962 -0.4465453 0.060264748 -0.17665166 -2.862042 2.472914 0.99378794 6.5101676 1.0012968 0.752956 -3.2687 -1.5088068 3.1960225 -2.9204326 -0.9593084 -5.528009 0.05111076 -4.9352937 -6.4633207 2.2218978 -7.4975247 0.087179735 0.84123135 0.42227262 0.86301136 3.771316 1.1552793 -2.7846825 -0.54822344 8.105883 5.554708 -2.18976 3.5706341 6.5127034 1.967822 -0.46453455 -6.4590745 -4.9375668 -3.3677447 6.065181 4.5478225 -3.379494 4.2725306 -0.33200857 4.8200483 2.5828989 -0.004663512 1.3254989 4.0178466 -0.42857045 1.3699973 -3.8827791 2.8983355 -2.0308874 1.8987958 2.8243554	Resveratrol is a stilbenol that is stilbene in which the phenyl groups are substituted at positions 3, 5, and 4' by hydroxy groups. It has a role as a phytoalexin, an antioxidant and a glioma-associated oncogene inhibitor. It is a stilbenol, a polyphenol and a member of resorcinols.
9543214	7.6785593 22.068628 2.2014225 -5.150798 4.707345 -23.190006 -3.7873123 14.194102 5.532116 13.41987 14.92781 -13.368934 -1.4977162 12.123828 4.7108307 -6.4210143 11.570278 -1.1283076 -32.206524 16.662804 -20.072392 -16.950205 -21.318882 -14.087369 -17.248592 5.3137813 4.230937 19.41448 -5.957933 -13.097201 0.28446585 1.9515319 4.3502593 17.027393 21.077831 6.243565 4.707494 16.192991 0.113049686 2.0861266 -14.51848 3.199537 -1.6144887 -6.7106404 -17.677938 -0.22855939 9.122298 -1.3974307 -3.8031137 9.182863 20.782516 -1.3861113 10.504215 9.856235 16.819958 -1.4654522 2.8183084 0.16612148 -9.453603 -12.459861 5.655358 -10.989105 9.963321 16.216127 -6.5741854 -0.30493516 5.8176703 4.184777 5.608386 3.251365 0.062082946 9.473722 -19.44895 7.2136803 1.4768523 0.82632107 -17.92391 11.929241 6.6326795 7.7712708 -9.519892 -11.201313 -1.3236388 10.534737 3.2998862 -4.7574987 11.939926 4.4649305 18.8465 -12.41404 -4.0468364 -3.6688113 4.8065124 5.9053774 -8.060035 1.9409935 12.876268 -3.821108 3.598081 1.5810075 9.421071 4.894975 -13.830102 -2.335803 3.09 -3.1232321 -1.3737874 -1.8049343 4.244365 22.600681 -18.594425 -5.365361 -8.618253 -1.7131627 15.756634 -4.91215 -2.8506174 0.8442281 13.966073 13.65921 14.477969 -1.1048927 -26.232822 -1.7588373 12.399224 -21.336649 30.055908 13.861723 -3.9733703 21.694935 12.588782 3.670146 -20.902334 20.365215 29.05735 1.5377204 9.703631 1.2443098 25.967436 18.9828 -0.52512926 -6.2824507 4.674179 18.268082 25.53926 -19.801432 -8.289053 27.316156 -22.576136 4.3604627 15.047509 0.362595 -23.602333 3.4616847 -7.1015887 4.0488477 20.767204 19.099855 22.434805 -13.639442 -14.070791 0.7577005 -25.255291 -9.6172 4.5384927 -14.08078 32.106327 10.905654 -15.04522 -4.762129 3.6684732 9.714749 13.855138 -7.2793 0.9589576 -6.582305 20.530926 9.962668 -0.97527826 -0.4329689 2.2175677 -2.3562524 -7.7527013 -0.49964595 15.943045 0.37956935 -0.37560079 -4.7330003 1.3397236 -2.4762833 17.400816 11.103624 7.370412 -6.2785587 -6.367385 8.564386 4.025139 -4.99363 -3.753276 -1.4775999 -5.4487305 -10.8587265 13.102022 17.568476 3.9102361 6.7893133 3.3081367 -3.2297597 11.198819 16.047014 6.353508 4.1974444 -0.9112981 5.295307 3.3319595 12.6922865 -4.9788833 6.065216 9.74023 0.010509938 -1.3211508 -10.959993 -8.172126 6.915064 -13.668977 -12.224979 -5.574261 0.97175217 0.8119655 -3.3130293 -2.332923 10.579443 -5.015796 -4.0805674 -0.9845249 3.7029693 16.248903 -3.5767615 -2.219774 -6.9894605 4.3527927 -1.8631771 -4.5455294 -4.150939 9.040723 -3.4104934 2.63551 -7.111677 -4.135161 -3.0221312 15.2068 8.683377 6.2258735 0.84480184 -3.7274733 10.661664 5.6337295 -21.679235 -3.8683455 -2.8534217 -6.6273923 -8.09438 -6.167155 -1.1791975 2.6512966 -6.0466 8.372703 2.9051483 9.702716 -4.477405 0.49789014 6.864295 11.799579 -1.253747 23.92672 2.6254318 -4.064412 -14.492771 -2.7642531 0.13626291 -0.742563 -8.626953 -8.764675 1.409854 11.12144 -13.776101 -2.1642926 -7.313059 9.911465 -5.2345457 12.960254 -6.021257 16.775053 -4.762028 1.6470373 -18.781172 -2.0692744 6.898775 5.0078025 8.527697	2-oxocyclohexane-1-carbonyl-CoA is a 3-oxoacyl-CoA having its S-acyl component derived from 2-oxocyclohexane-1-carboxylic acid. It derives from a cyclohexane-1-carbonyl-CoA and a 2-oxocyclohexanecarboxylic acid.
16061258	4.1353335 4.4961104 -0.9000862 -11.01906 -7.31081 -6.231965 -8.196859 3.541752 -7.8155913 11.917674 14.025598 -6.671391 10.697883 4.6958003 6.715326 -9.944902 7.9132824 -0.12899192 -16.51689 -4.861232 2.550101 -7.0516176 -4.867366 -11.8029 -7.641714 -2.0830743 8.448271 21.863337 -5.412483 -10.175682 -2.679033 0.4650192 -0.07571962 2.5309381 15.430177 7.2465153 1.8938916 2.8236146 4.046863 0.4799543 8.98308 -2.671415 0.017097138 -7.7615833 -6.053535 6.1882286 -1.1864235 0.67335373 -0.5160386 2.1686497 9.975319 -1.9627072 6.6328607 9.438191 4.2248187 -2.499441 -5.1142154 -1.8313652 0.7334077 -8.963196 7.76596 -4.9434247 0.082879074 12.580528 -5.7353907 5.530386 4.476598 -2.9451687 9.422047 -4.697787 10.135547 3.0978022 -16.414307 1.2023889 -5.0821548 0.03190258 -11.221476 5.3089623 6.097729 -1.6818023 -7.3270745 1.4445453 -3.2122993 10.346693 2.5706494 -1.1727793 -3.009265 -6.1122546 7.710129 -2.1265607 -0.4247695 3.2003307 11.57397 2.8848732 -1.0758047 -0.25552166 4.9149966 -0.5330216 1.3722619 -2.243607 5.8667183 -3.185435 -7.8484445 -3.864637 -5.4511523 7.4780736 -2.4970615 -1.3192291 7.0526605 4.677265 -3.2908912 3.3741405 -15.921732 -6.8585315 -3.4371154 -6.373313 -6.7794275 9.04057 7.2165256 15.498484 11.378944 -0.11803192 16.504879 4.9119277 4.315164 -19.24705 11.020625 10.459136 -3.0886443 10.632781 5.669521 -2.191651 -13.056061 7.9873447 10.097195 -4.5034966 -2.7311013 2.3777642 23.063787 12.888978 -6.869932 -0.24626929 -0.20790085 8.896885 8.219615 -29.677343 -5.739549 4.5113077 -13.824293 -0.9896828 -9.470336 -1.1011775 -17.126394 9.478043 8.490132 -5.9055996 1.5826355 13.504462 19.461725 -7.567986 -16.664043 7.87927 0.34092882 -11.200926 5.103291 1.1766763 1.030698 15.532483 -9.384563 2.40973 3.2348459 16.5632 -2.7099285 7.8665442 -7.959502 -1.7262828 14.745393 11.1749525 -5.985861 -6.3528185 1.9591796 0.007803194 -12.14054 -2.1434834 6.862472 3.5342968 -10.858529 1.1525126 -1.4889681 1.3659549 3.2171888 14.985043 6.944545 -5.41081 6.518718 5.329301 12.694677 -1.5440066 6.521424 7.4370165 3.469193 3.0380263 2.9513197 4.8935714 -3.249892 -4.278847 4.835833 -7.831459 5.8111496 -2.384625 -6.769321 5.9504814 4.1887536 -10.034606 7.3673167 -3.2267613 5.307885 -4.3566594 7.3597646 -0.9955479 0.7101125 13.256763 -9.196372 4.0381002 -13.173154 9.678396 -4.955751 3.4873762 0.2597446 6.4207053 1.8143225 4.6606517 -3.1175761 -8.046845 4.103673 -1.1707215 0.096357495 -9.1424885 -8.050526 -13.457087 -3.5151024 5.4128113 0.84296364 -5.7492614 -4.013063 8.114245 -2.5045435 1.1817744 -6.1818867 10.732568 3.5414994 0.9975144 1.0755836 1.7223411 1.8774998 -5.767533 6.981639 -3.064426 -4.8266854 -4.717978 -1.240199 -12.223542 -7.4770527 -0.7027938 -2.2295237 11.04091 8.337967 5.3294477 7.030687 -2.8871062 -6.73626 -5.665342 4.1214976 6.341735 -3.749804 8.060781 -1.0215542 7.057282 6.0450253 -0.58699983 -16.147598 16.767084 -7.4700804 -1.7557743 5.9343514 0.541397 -1.2120087 0.0399061 11.8816395 11.118279 10.570011 5.7380166 4.218781 3.2265162 -2.9491148 -6.7644997 0.80876553 6.142302 4.684215 2.697214	4,4'-diapophytofluene is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene.
10909430	-8.188184 18.229368 -16.631292 -7.5549154 -5.9307313 -21.133184 -11.034838 4.574877 -15.535542 7.636084 3.1475847 -33.507137 1.7845314 2.0097065 -10.700974 -7.49155 -0.7831825 4.0476747 -28.507984 9.311962 -26.518799 -16.619223 -11.431254 -25.093702 -16.327667 14.39938 6.1880546 22.021282 -14.425417 -21.482244 -0.7423495 -13.74437 3.449547 25.172447 18.446291 10.095952 -12.500173 2.464332 -4.0859585 16.965406 -2.9253116 -1.9893446 -7.809502 -5.864968 -30.98295 -12.301807 4.8547187 12.945185 0.3972396 20.61285 13.2628975 2.334827 7.622541 17.986565 5.2724586 -1.8551989 10.903741 -0.34903824 -9.292406 -9.942358 -4.233503 -9.052928 14.652079 24.387705 -13.924139 4.360141 21.861214 22.588987 1.7951921 -4.2367105 -3.7900207 24.980719 -28.800785 -15.646723 0.22434261 -10.73536 -24.140566 20.63574 18.31183 27.983751 -7.187347 -17.07514 -0.12812227 33.269596 11.064691 -6.4544034 12.228285 2.9671586 36.862526 -14.814486 -5.538038 -7.1983695 -3.4447534 9.546237 -13.859319 21.270864 0.090569496 1.9538513 -14.984872 0.47424763 0.9866601 -10.431233 -27.72035 -11.964076 24.343775 -6.36496 -2.5931282 -7.452909 -7.0100894 36.105465 -18.006996 -22.53771 -30.386562 -2.6310093 19.462744 -9.9345 14.906774 11.800281 15.57031 28.35881 12.153357 -3.886512 -31.269115 -6.823859 28.195515 -35.8877 47.65137 25.86991 4.0925074 22.637966 40.17649 -13.485643 -29.28492 26.011656 37.058052 0.46254194 7.043553 -3.301302 36.78749 17.79034 -8.245005 -14.128834 0.42063433 29.787632 33.88865 -25.425205 -10.620832 23.031199 -25.99543 -0.9190853 6.2860737 -1.7074862 -44.95099 5.155802 -1.6638542 -12.194895 35.48124 11.882961 24.953663 -27.904934 -24.12881 7.5063562 -35.50374 -18.827251 9.929089 -22.88936 41.907185 22.318224 -18.154186 -12.742129 -16.018845 20.03506 18.73626 -3.9371326 -2.1257381 -20.219704 23.63598 37.907555 -27.137497 -20.17678 12.989518 -3.277836 -17.780996 -5.1128974 29.40856 -7.354052 -9.254714 16.850435 18.468103 11.258581 34.660393 24.869886 10.690385 -14.796444 -12.17775 7.2650228 14.289198 11.933531 3.7754295 -4.431075 -4.706787 -24.80039 16.725857 27.155104 -2.469499 2.941943 12.839706 -3.2320697 8.046868 14.271104 14.747252 8.301673 14.028479 -4.020235 24.895378 14.791661 -12.7538 -5.111126 -3.0263734 -0.73168486 15.442457 -22.951012 -19.620832 1.5258493 -43.47139 -8.228286 0.19676483 -6.705802 -18.510273 3.6706767 -2.7338157 12.465487 -7.4378295 -10.942969 9.820618 6.6897564 19.400267 0.39982164 4.698693 -1.496681 7.248042 -9.920647 -8.675268 2.626188 1.3278415 -18.10957 6.075235 -2.1945796 -11.822838 5.9523544 36.475697 13.922718 -9.60433 13.150633 -16.145615 12.4887085 27.224274 -21.294744 -0.093716726 -12.068809 -4.2019625 -20.38641 -26.285583 5.2336125 -10.266726 2.5605264 5.985486 7.851957 25.29037 1.9317367 -4.1564174 -8.904956 0.14418295 18.972153 26.09342 -17.468018 4.774964 5.3159256 -8.840181 -19.823528 -32.728764 -11.08396 -11.443472 15.707374 30.661198 -15.242442 -5.170188 4.731614 26.008404 -5.532139 21.659163 -12.498595 30.019648 -13.220868 -3.2937396 -26.890615 12.370094 -3.4655402 1.8569171 14.431323	Bacitracin A is a homodetic cyclic peptide consisting of (4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid attached head-to-tail to L-leucyl,D-glutamyl, L-lysyl, D-ornityl, L-isoleucyl, D-phenylalanyl, L-histidyl. D-aspartyl and L-asparaginyl residues coupled in sequence and cyclised by condensation of the side-chain amino group of the L-lysyl residue with the C-terminal carboxylic acid group. It is the major component of bacitracin. It has a role as an antibacterial agent and an antimicrobial agent. It is a homodetic cyclic peptide and a polypeptide.
138756229	4.6782317 11.07438 -0.65870064 -4.442006 10.855053 -4.7582073 -6.576708 9.983781 -28.610168 22.810307 23.951817 -18.823336 11.404924 -7.871277 4.6214643 -16.53541 0.23569879 -1.3195696 -19.691744 12.866112 -14.724252 -2.0189333 -8.206314 -18.362764 -1.3443733 11.573813 -0.57570356 6.1290035 -4.4622045 -26.389383 -0.96112424 -3.8037236 -13.341315 20.92057 9.77634 6.8761864 -4.376346 26.092318 4.1708803 6.461081 -7.9337106 -6.415676 -8.081387 -6.1663604 -11.766704 4.047182 5.247971 -6.769736 -10.413386 8.326155 21.50551 -2.4848251 8.838769 13.862885 6.5674334 -9.653797 4.361129 -7.945975 -10.830738 -2.8584793 2.5861654 -7.6591363 10.620515 22.74469 4.9201565 11.385106 -3.5602841 -7.1413393 -3.584787 2.7455888 -4.379766 -4.6850824 -26.820198 7.1723866 -6.562278 -0.87862694 -0.92362213 -0.22676924 15.587708 7.3528037 0.59791386 -0.012657158 -5.963276 18.262083 -0.43519637 -3.198378 13.749921 4.71713 16.731594 -0.38334757 5.442873 11.48942 -3.915192 4.399666 -4.906868 4.4016147 4.5215383 -6.989499 13.898537 8.18417 1.3173892 3.0652385 -7.1054173 5.665559 -9.644428 6.9391236 11.140418 -5.046464 -4.44425 25.285795 -17.71323 -0.33362937 -25.61982 -9.737352 -0.9960326 1.3542432 6.0644045 16.019876 -4.309869 17.17048 18.32468 -4.974545 -7.173022 -4.4672294 19.66517 -24.332977 22.997541 12.3814 10.10455 21.740604 31.788866 -14.741738 -21.731998 22.276808 9.845208 -4.033655 3.2576747 -6.9918504 15.847004 3.424944 -14.636216 3.2255528 2.5711653 0.4860494 15.923526 -13.697361 -4.355156 12.7125225 -13.901627 8.086574 7.273109 -8.637089 -21.091984 6.900246 -7.4716263 -12.666138 9.547185 2.966246 19.607967 -12.196439 -12.401542 -5.4471116 -24.828478 -2.672549 20.825296 -0.53957164 20.702961 24.522825 -16.315731 3.205434 7.7760143 7.7434125 7.553877 8.44507 4.3299212 -8.890769 28.341549 11.493575 -27.39263 -13.615321 10.438193 7.0785437 -7.3237762 4.7251873 12.423615 1.5675926 -16.03547 10.695793 -0.12239141 1.8611515 13.717108 10.976897 -8.393405 0.72331727 -3.7482378 -2.3734632 10.379634 8.646398 5.4846687 5.757849 0.08974251 -21.11066 5.3140717 9.286876 0.995764 -10.042895 6.7101226 2.3909373 2.5606232 10.890197 -14.143474 20.272522 26.284382 -2.0073447 18.552343 6.350656 -15.076424 5.4750595 4.3290625 -6.932465 -3.6043007 -10.149916 -11.619335 4.3522787 -31.84667 3.547951 6.2426414 -5.6294174 0.5924687 -2.464991 5.4583673 13.31295 -9.245445 -9.393157 2.470367 13.829238 1.3006384 -7.0518775 -1.9783233 0.94397736 8.603819 0.16306156 6.9823565 -4.853358 -8.982372 -6.1046047 14.576572 -6.0511765 -14.493832 13.894673 10.562695 5.453087 13.682262 8.41279 -2.2491956 -2.1760795 11.078845 -11.636591 -4.111397 -11.448678 8.506084 -4.700302 -13.620395 -8.656984 3.7105553 5.256339 6.267884 0.22938854 19.535599 9.265769 -1.4723287 -9.105228 17.049715 7.6448593 13.98583 -9.045896 0.06925729 7.2091064 15.504937 -8.088074 -10.882533 -16.466053 -12.448605 4.417597 18.529467 6.847807 19.746986 -6.963741 3.5017939 4.798103 12.446688 1.1593928 11.922969 -8.563332 8.861739 -19.443447 6.8547153 12.818824 11.7343645 6.8035626	Carba mix is a mixture of three allergens: diphenylguanidine, zinc dibutyldithiocarbamate and zinc diethyldithiocarbamate, chemicals used as fungicides and pesticides, and also in the manufacture of many rubber products. It contains a zinc dibutyldithiocarbamate, a zinc diethyldithiocarbamate and a 1,3-diphenylguanidine.
56928014	8.976826 26.09278 5.6026893 -11.021909 6.36009 -27.585005 -7.7181873 16.472506 -3.0585074 19.132978 25.153168 -19.049526 3.2126763 9.38204 7.0212727 -10.808629 11.413781 5.7910557 -42.01934 14.988077 -19.402885 -17.755686 -17.524714 -24.73949 -20.029026 12.5475445 5.3741693 27.348812 -11.653561 -18.268688 0.397481 -4.724881 0.5711365 19.127165 30.367775 14.078031 2.8216536 28.032972 -0.2901876 8.090789 -10.116312 -8.992432 -6.933261 -9.270937 -26.810966 2.4011543 6.5596304 2.2132792 -4.5676823 13.821785 27.053877 5.0120153 18.891277 16.496746 20.321758 -11.53742 1.2527194 -0.23815191 -7.131188 -16.998274 4.413903 -21.351887 10.12831 28.365013 -0.82029825 -0.058446042 6.293689 0.95889527 9.641624 -4.9176598 3.8002741 4.563245 -24.025923 11.70997 -1.3608582 6.387257 -19.371464 17.22939 9.386862 7.9171844 -12.303452 -8.169375 2.0563533 19.130684 3.5813 -2.8622637 11.595905 6.077168 26.17922 -18.72195 -1.9587998 2.1210651 15.759667 0.49770114 -7.6155877 -2.2998018 13.730486 -1.797633 9.047724 8.254562 14.0555525 11.1808605 -16.582932 -2.3116992 -8.882417 3.913548 2.0141606 1.3963633 12.444565 28.765024 -21.812553 -1.1806176 -21.81233 -7.0499544 12.376109 -1.0022844 -9.830895 8.784015 19.382133 22.23443 30.302456 0.16325429 -22.37228 0.5075992 19.353512 -38.841473 35.68428 26.747139 -7.8532495 30.297827 22.672235 -7.315197 -21.0055 21.416094 33.90757 -4.171176 11.719715 0.8446966 36.82943 19.6167 -5.0797687 -4.730932 7.6541977 20.23201 35.061565 -36.635952 -11.161438 35.543476 -31.748411 3.2333655 15.764218 -1.5347426 -31.968378 6.6408205 -11.114424 8.104736 19.81756 28.867039 37.31818 -14.595661 -23.616812 6.2579613 -24.147503 -14.477889 17.777609 -8.827842 31.362936 21.72371 -18.31464 3.758011 7.6953087 18.24382 11.177963 -3.371797 1.0196798 -4.1140704 35.273296 11.222254 -10.407145 -9.744572 1.6344688 0.108342916 -10.044345 -1.832939 22.856922 4.6516438 -4.7757487 -6.242507 7.258183 5.3313894 16.406958 21.835598 3.3051858 -6.5475082 -2.3579135 12.832903 7.328968 1.2971644 3.4670346 0.89304036 -8.930626 -8.838495 14.627301 15.175576 6.381709 -2.7643154 2.8234265 -7.8532662 13.606645 10.328179 -0.08794757 7.017293 7.7387114 -6.4250755 4.4231977 8.275048 -5.5608172 2.425681 18.843752 -6.100187 -7.831642 0.5724859 -13.71504 11.607094 -32.383034 -4.991236 -13.587942 -0.49410853 -3.1751688 3.9077263 3.8316429 13.588784 -8.602632 -10.064429 1.1101823 2.3797362 27.743336 -5.9852314 -10.608718 -9.669379 3.1631749 -1.8270469 0.840974 -7.1576114 11.638875 3.124147 0.2320908 -9.255908 -7.669331 11.218857 21.906727 8.4360285 4.0757275 2.8053846 1.6930234 2.9096005 13.073771 -24.144093 -14.459369 -8.355445 0.6676728 -13.7147665 -8.159207 -6.6127615 9.439884 -2.4977453 14.292491 -2.554271 16.984983 -8.761125 -5.7411165 3.2316625 12.138378 -0.3715134 18.883429 18.903316 -5.191367 -12.146843 8.481703 -3.0208168 -5.0413914 -1.2786617 -11.868738 1.7195228 19.392239 -1.9143854 1.5481818 -10.910076 15.562237 2.6183658 18.35097 -2.5150645 19.397799 -5.903613 7.288243 -18.451311 1.6154962 9.106839 7.380898 9.137047	(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA(4-).
5282919	1.4207903 2.9794617 1.530124 -7.139105 1.8575928 -4.4554405 -1.3469341 6.1028833 -4.829743 3.2933009 3.5405068 -8.5347 0.019570172 -3.4187565 -1.9471407 -4.3453903 -1.7275903 5.1933017 -8.13284 -0.42238557 -5.1068807 -3.6864176 -0.5489596 -13.583213 -1.8440803 8.373217 0.6537028 7.687717 -5.6944056 -4.8595667 0.6865215 -4.487026 0.31767595 5.852023 5.943104 5.8004746 -5.895184 14.749013 -2.4296737 7.620248 -3.2647352 -8.703884 -0.10611957 -1.2732818 -10.054756 0.069918975 -2.8874824 3.708652 -0.7054661 6.9364696 5.843112 3.6406243 5.430797 5.7415276 4.179038 -7.1639466 1.3985016 -1.2659906 1.5468524 -3.1621828 -2.0853777 -10.398078 1.1229166 11.561349 5.603482 -0.069726646 -1.2237316 -0.9247251 2.6241524 -2.3847916 0.0863139 -1.7663153 -3.4389768 6.129311 -2.071061 -0.84610444 -0.24850824 5.7523766 0.8606944 0.77036464 -6.5789413 -3.0096962 0.14362046 6.0533237 2.424985 -0.08476153 2.807669 3.5047047 11.051466 -5.51823 2.0722713 6.887962 5.872829 -1.0101054 1.1024061 -1.9432675 0.9575137 -0.6241508 4.336657 7.8330827 5.08554 4.770652 -5.4926376 -0.90112793 -8.619021 5.543413 1.6776686 2.7312167 4.3719845 8.449232 -4.3482075 6.8304358 -7.2020354 -1.980289 1.5265908 -2.0524173 -0.5648194 3.7463095 4.7549767 10.234214 10.725227 4.628543 -8.315205 -0.59743834 2.8659704 -12.937095 6.2017827 9.461357 0.8476182 4.9567537 10.706607 -7.3821974 -3.4957743 3.4009743 6.5258675 -2.1584551 5.167844 2.9594867 14.117792 -1.1355679 -7.654001 1.9526267 1.0688306 5.3115783 11.108834 -14.635985 -6.553809 11.117599 -8.104486 2.1404934 4.421528 -0.87955153 -6.1494107 2.8641422 -5.788687 4.681583 6.986024 10.396006 14.68226 0.06638863 -10.058743 1.8054945 -5.929916 -7.1487584 7.110566 1.2551334 6.6343594 9.388539 -4.056684 7.347146 4.049308 7.42082 -0.66596675 0.36676303 -2.5814915 -0.96642715 13.429411 5.062174 -12.723301 -12.649771 1.2803373 0.20657484 -5.208765 1.6126527 7.1646676 4.8931985 -1.9433899 0.45336944 5.122685 8.889959 3.6216025 12.022536 -3.3055084 0.0065833647 -1.6195978 2.3835669 0.9546974 7.2777967 5.7395883 1.2362652 -8.061569 -1.0858034 3.7838767 4.71472 1.4416918 -8.941479 1.0475514 0.43812266 0.04851579 0.7071465 -3.5427532 -0.15487114 4.972599 -9.908521 1.3058244 -2.2396553 -8.551666 -1.4926528 9.149734 -4.052701 -3.6028943 5.7530804 -5.6267147 5.425695 -17.56301 1.6958761 -4.717064 1.5005317 -6.4594083 7.5191956 -0.7269517 1.5332612 -6.345218 -3.6243162 -0.45894945 0.58552015 11.035895 1.2833009 -4.248015 1.9247894 -1.0823896 -4.185587 2.325926 -2.1709003 3.5889196 3.035881 3.033 -2.8672607 -4.3616915 6.7538424 6.6922836 -1.573266 -1.8621396 2.430547 1.3302284 -3.214862 6.080242 -8.401981 -7.517675 -4.825205 0.5781684 -6.8105335 -0.15932775 -3.7567663 4.832657 -0.5823339 1.6850957 -7.4762325 7.245738 -3.4681053 -6.325585 -2.9578273 2.2511952 3.0703456 0.85599864 11.456848 -4.758316 -5.099729 5.921992 -4.8349915 -5.90415 -1.4824868 -2.1784606 -4.1340246 8.34029 2.4566147 1.2748934 0.2634141 6.944997 5.845194 8.201743 1.5627357 5.500794 0.5505582 3.2062519 -7.580537 6.3752193 -1.0426133 5.964146 5.9445586	20-hydroxyicosanoic acid is an omega-hydroxy-long-chain fatty acid that is icosanoic acid (arachidonic acid) in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from an icosanoic acid. It is a conjugate acid of a 20-hydroxyicosanoate.
70698334	1.5252266 5.328939 2.9670622 0.06164596 0.8010693 -11.020624 0.5537444 2.1548777 5.256225 3.4532397 2.7740064 -3.765155 -4.6346827 3.2447503 1.959432 -2.4748445 1.0199586 -2.385923 -10.980184 5.1621037 -5.594907 -7.8582206 -7.057649 -2.4838562 -5.651455 2.6963463 0.2584956 2.6058216 -0.44678155 -3.4388607 -0.31577808 -1.1840912 1.444642 4.515811 9.21819 0.39252913 -1.470457 5.149794 0.28513196 -0.40680695 -6.865037 0.7940639 -1.440671 -0.45260733 -2.5851219 2.061738 2.0468867 1.305935 -1.7867237 6.6630144 6.6521893 -2.5669165 5.933252 1.4337695 7.9687333 -1.193674 -2.3218622 1.9976393 -4.4023967 -1.4354991 3.4271536 -3.853374 0.44175518 3.2734804 -1.4883044 0.15898867 2.0216005 1.9471204 0.69285595 -4.0678453 0.7719183 2.8667743 -5.426567 1.5895399 0.32156476 -2.0346177 -8.821359 4.414098 -0.25737703 1.0075077 -3.189647 -5.153563 -2.542315 -0.09428216 0.5335464 -1.0676728 6.9403205 2.442484 3.5705929 -0.3275474 -0.5979296 0.21335728 0.50270927 -0.003709346 -3.2382252 -0.6604127 6.630754 0.61562866 1.4914542 -2.15873 5.281364 1.1740695 -6.8310056 -0.66837984 3.0477724 -0.08022509 0.8925371 -0.3964017 2.943406 2.6652663 -5.03316 1.0818412 1.5888331 0.13062438 9.271046 -2.918876 -1.5299277 -0.87947476 6.405841 2.8687162 7.1226587 0.18868093 -9.549318 -1.3106505 3.0559132 -9.231616 8.519997 5.1029882 -4.2746506 4.2783103 1.2282199 2.557117 -5.6721716 6.739346 10.505032 2.1169596 6.3597813 -1.6457227 7.4901085 5.771889 -1.5481683 -0.29050663 1.4320742 3.246495 10.47657 -2.82382 -1.5962176 9.067688 -5.6733465 1.2645134 5.5916905 2.884087 -6.821282 -1.3074952 0.32886562 3.7865357 8.809337 5.392322 8.100398 -1.8009897 -7.2587852 2.0544674 -5.0042543 -0.65176696 3.1445286 -3.5293193 11.944511 2.8340678 -7.2014813 0.34437802 4.6558924 6.4442706 4.2001495 -2.3256927 -1.5032347 -0.3449269 6.8489833 5.200401 3.2371638 -0.7508449 -4.91359 2.131941 -4.707623 -1.7953306 0.015606716 -2.7674348 2.3709736 -4.2566166 2.6920996 -0.22103752 2.7933517 5.0451465 0.98382884 3.1944132 -2.445695 3.4834783 1.3176396 -0.2529937 -1.1949091 0.8499068 -3.1113632 -1.7169696 3.8308492 6.5356135 3.5017483 1.0017926 -0.46502146 0.85253537 1.9801201 5.461177 0.8635595 -1.2786372 -3.820205 -1.1039034 -3.7186887 2.6672876 -0.10532629 1.7016735 4.743328 -2.6363902 -2.3116117 -2.249827 -0.40521696 4.762004 -1.9472221 -6.5870557 -4.37746 -0.5872702 0.6374373 1.0737809 -0.65845597 2.6634648 1.1191984 2.3555236 -0.62979954 -0.9453347 6.434202 -1.9078183 -3.886795 -2.017105 -0.44464597 -1.2159929 -1.3443711 -1.7620674 5.5290804 0.60101515 -0.43268642 -1.8323967 -0.3692822 -1.0174401 2.0443485 0.927074 -1.9851159 2.965664 3.4154637 4.965829 -0.7497424 -8.776622 -2.4027858 1.7866532 -2.3718138 -1.2899965 1.7031207 -1.0830662 2.265257 -2.1106496 2.6199298 1.5173352 4.1158824 -0.078749195 0.4076031 2.0023634 2.4544995 -2.504913 7.9101834 6.5240693 1.2968274 -6.1460533 2.350495 3.4725766 3.1108832 -3.5903716 -2.0080245 -0.41210383 4.6070533 -5.9106717 -2.010279 -3.030176 4.6925616 1.6673821 3.0296123 -2.516196 6.7949843 -1.7674425 1.8507808 -5.9787583 -2.7592778 -0.2553064 3.9670272 2.9996545	D-galactosamine 6-phosphate(1-) is an organophosphate oxoanion that is the conjugate base of D-galactosamine 6-phosphate, obtained by deprotonation of the phosphate OH groups and protonation of the 2-amino group. Major structure at pH 7.3. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-galactosamine 6-phosphate.
9869776	-0.13444036 10.0874195 -5.275597 -5.946206 -2.349464 -8.984756 -8.509062 4.7136717 -6.1149893 4.6734695 9.234127 -11.821557 -0.07158323 11.72138 3.212699 -6.2484097 0.6558697 -1.6155337 -16.86352 8.122574 -11.935194 -6.598552 -2.10322 -9.862701 -5.9596105 0.054771446 2.4811108 10.364451 -3.755167 -7.3728895 0.25411206 -2.5784583 -1.7722403 10.6238365 8.149702 6.9836187 3.0838037 5.383527 -2.0131474 -0.32990068 -1.5826457 0.5203386 0.7563292 -3.562382 -7.7128453 -1.5170169 8.281479 -4.8054457 -0.54668677 6.304172 9.41996 2.5626328 6.041912 5.864898 -0.6070884 1.0170634 0.2949658 -3.6239505 -4.860413 -4.212994 -0.16081668 -4.1944427 2.4850428 6.463809 -4.6244044 1.6407748 3.944129 1.3429577 -0.46080777 0.45490295 1.619949 3.582394 -7.7512064 -1.3059754 -6.3384004 -0.52270365 -6.2813277 9.436723 10.030784 10.776653 -0.9722108 -4.0217013 1.6000055 3.255831 0.8556961 -4.8948255 -0.7601114 1.5103389 11.717015 -3.717932 -5.62522 -7.659607 -0.6494535 -1.1633259 0.17839916 5.801343 1.9548099 -1.0977947 -5.530208 3.4363577 0.106196776 -6.5097594 -7.0795474 -3.4218621 1.0433847 1.6939384 -3.0930336 0.07503627 -1.2013915 3.7798133 -9.883941 -3.9706597 -8.333213 -6.358325 5.749427 -3.3259952 1.9561906 6.812359 1.5428491 10.902722 7.504711 -1.9309595 -7.5884466 -1.6002433 7.027455 -8.665534 13.121164 9.542514 -3.6100502 2.6200106 12.373286 -2.4528155 -12.1223 2.3148966 9.066867 -0.52823526 -0.17376819 -4.25376 8.616481 3.7965255 -5.4951925 -0.20079094 -3.2668245 6.4289474 10.676787 -11.163486 -4.2107964 5.004728 -7.2678995 0.59328425 6.326005 -6.6913548 -14.202702 3.9738986 -1.9521494 -3.2040915 5.1761675 4.570584 3.494831 -7.737385 -2.826808 1.096104 -4.7819786 -3.6181448 4.969142 -5.8585567 11.811834 4.4401503 -2.3582108 1.0915853 -0.99475753 3.0262444 7.8463125 0.07722015 1.5782101 -3.28447 8.731498 4.136513 -5.5048704 -5.442557 7.711246 1.3503059 -6.627134 -0.7858372 6.4289727 1.0150743 -8.798213 5.6008925 2.8674319 4.8451214 11.872164 6.1016107 -0.62461644 -3.2031436 -0.17375237 -3.1318662 4.7369814 -0.20936438 1.1799688 0.14719094 3.3506107 -7.0590096 3.1355293 4.604933 1.6973807 3.2833238 0.10309091 -3.5406682 10.413195 3.904482 -0.8545783 7.5939746 4.855253 3.8846397 6.4038534 3.800654 -1.6849036 2.0138206 -2.8735638 -2.1736495 0.08092804 -10.143867 -7.5944324 0.49384862 -12.704315 -0.41356355 4.1484947 -1.1665019 0.9180592 1.530195 2.481571 12.749645 1.3437108 -6.0619607 4.083737 -0.40170765 1.7130973 0.6763431 -0.48463747 -2.7860186 0.19880554 -4.629681 -1.7687715 -0.9945227 2.438148 0.3041829 2.9358249 1.3260181 -7.4968348 0.787496 5.880828 5.4864554 6.763811 3.6269314 -5.333389 -2.5415063 7.63055 -4.3188343 1.0076106 -5.759449 1.8862385 -3.8621721 -5.8141503 4.0880914 -5.0850196 3.041016 1.8366596 0.15494448 4.1633472 3.8590255 1.9518503 -1.8469298 0.5240358 8.352659 14.328255 -3.9372077 5.211243 3.8513484 2.646445 -4.867415 -10.420898 -3.0069582 -3.1284502 10.287845 8.557403 -2.1167107 2.636428 -0.6532652 5.7917137 -0.00394322 5.820187 0.5705582 10.220984 -8.012113 -1.1170391 -10.0396185 -0.24961539 4.8636684 2.657532 3.478486	Rosuvastatin(1-) is a hydroxy monocarboxylic acid anion that is the conjugate base of rosuvastatin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a rosuvastatin.
145944472	-6.312813 4.405596 -3.8764763 -3.3794863 -3.8752887 -11.564045 -13.390311 2.355697 3.277363 0.949337 16.286556 -18.506094 -1.609426 29.052473 13.086635 -4.2740083 12.038287 -1.752025 -25.456268 10.650773 -5.3314075 -9.2437725 2.950195 -8.065907 -0.23491877 -0.95653987 -4.189847 17.027662 -5.1116023 -6.2612877 1.498208 -2.4599485 10.247245 9.078993 2.706648 9.43115 -1.2245818 4.670123 4.408195 -3.5501716 0.9051937 3.4674273 -6.745275 -16.89521 9.770203 -6.0858884 15.963452 -11.560368 6.136579 10.189631 11.963553 -6.553926 6.63172 11.329307 0.3796727 3.2126782 -9.949015 -10.598794 -9.437342 -3.9825268 -4.882648 -4.179656 -7.871539 3.2133672 -1.4475038 -4.16349 3.9173827 7.892516 -0.03478542 7.1729712 6.717919 -4.488061 -2.9330876 -0.45445752 -6.45483 -6.098022 -14.42025 21.620525 17.990858 18.01242 -1.2733749 -10.139753 0.10487899 0.8474967 3.292198 -0.9469053 -5.365575 -5.9921927 18.199785 -7.490529 -6.103494 -7.691971 0.93597233 -2.738192 5.407293 4.8757954 5.7019835 2.375806 -3.5058908 1.0373571 -2.660272 -17.667578 -12.926457 -3.3413208 6.177985 3.621123 3.2971485 -12.626452 6.022274 -0.7523727 -8.361756 -0.41804343 -6.77439 -1.4680076 15.547452 -5.25803 0.99517274 -3.4744096 7.620832 11.710784 12.263428 -0.20885657 -6.967743 -4.986209 14.240129 -15.259441 12.27193 8.287595 -11.133199 4.6093006 6.4851213 3.4983153 -16.616123 4.366177 21.073627 11.610421 -1.6590027 -6.024332 6.5235624 19.885683 -8.596346 -7.612144 -9.610063 8.8078 18.091257 -10.821769 -2.295777 1.3775947 -9.8353 -0.40627056 13.533398 -4.2461343 -29.587473 4.9145803 -6.37736 4.406887 11.742864 1.5587143 -0.03406802 -14.394922 -8.405147 2.2375424 -4.2637134 -5.8433585 21.976017 -9.652466 15.458861 12.162692 -7.208064 -6.4628835 2.5814953 5.517063 10.1366825 -5.5729384 3.4832501 -2.6456413 8.638981 5.1548095 -4.323843 4.357781 8.162132 -1.8035471 -12.93993 -7.623726 3.995989 -6.8127317 -13.716125 11.054819 2.6836174 3.1001081 4.5619025 -2.831287 0.99868006 1.8902596 -11.17956 -4.1699677 3.1738694 -8.491677 -3.017121 -3.4204679 3.5751777 -11.539338 1.9737748 6.018111 -2.6636987 2.1060438 -2.4601338 -4.4559665 8.228391 4.9041777 -7.0920706 12.154907 -0.3882128 0.6545439 7.415061 2.088723 1.1244838 13.780027 -3.0253816 -3.1245034 4.337644 -16.923845 -10.337802 -3.6501515 -9.471852 -4.7436714 18.549433 -9.242384 6.0253906 -12.508508 8.421484 19.945263 4.662693 -6.2736745 -4.956067 -1.8563257 -3.5833051 1.0009311 2.0506794 -3.3524373 1.6514453 -12.304303 -10.20473 -1.7006313 3.4074044 -2.8281171 10.732588 2.1312447 -5.504706 0.047735557 -0.5887763 8.303032 13.280471 -1.6822972 -8.366459 -2.7926278 4.587717 -8.941964 5.6737995 -15.159012 0.5672742 -10.854278 -8.019571 11.402858 -12.89923 3.30201 -5.7060356 0.69157714 -0.37065187 10.203274 9.459633 -8.600734 2.372609 20.522322 19.53426 -4.376097 11.60605 9.882883 6.707173 -4.2391233 -20.436317 -12.704051 -14.851646 14.307065 12.554279 -9.798623 7.2777615 0.8817503 13.720545 1.6175638 1.0245607 2.7612011 15.865227 -7.754361 6.300085 -6.5265217 0.48277932 -0.07018346 3.685324 11.123677	Aurasperone A(2-) is a phenolate anion that is the conjugate base of aurasperone A, obtained by deprotonation of the two hydroxy groups at positions 5 and 5'. It is the major microspecies at pH 7.3. It is a conjugate base of an aurasperone A.
14274970	9.555893 10.231386 -0.93605274 -9.477039 -5.6373286 -10.166016 -11.24478 1.5928811 -6.251077 14.79964 14.929206 -13.216795 2.8048024 10.7704525 2.4439173 -2.1725621 11.061948 1.7733293 -16.449741 7.088891 -10.600186 -9.11787 -8.822052 -11.125484 -13.840079 7.440359 2.4830856 27.122814 -6.733818 -11.199724 2.2914507 -2.520087 -6.48068 10.06355 22.322044 6.0215645 -4.280769 13.516724 -8.537859 6.4786744 -3.1102483 -7.0075264 10.070145 -2.280349 -10.278185 -3.1891975 3.3357124 0.28346336 -3.274301 10.887052 12.973779 0.19164905 12.58241 3.2353866 5.3959985 -0.6022844 1.8209697 5.797429 -1.3290501 -3.9780796 5.040316 -18.1499 -3.1148715 23.3949 -0.24495208 -0.14300013 3.916483 2.8549309 7.4490476 -10.685304 -2.9740977 1.9133675 -10.621564 1.4159505 2.4306777 -3.118336 -5.495648 17.325226 7.54424 7.533795 -8.159158 0.7088421 1.5450194 17.341679 5.206701 -8.962176 5.142004 -3.884903 24.969507 -13.572451 5.3230157 1.7944467 4.4438734 -0.2907624 -3.9310002 5.331137 -2.4012446 2.3756018 -1.1078935 4.0671926 3.8744605 -6.9876113 -13.094413 0.060577944 -3.571194 10.035333 -8.584554 -7.9783154 -2.3810267 15.601716 -13.482892 3.544663 -6.5061765 -3.2049842 3.965764 -3.6906917 -5.9070625 6.524307 11.783646 16.7079 16.46495 5.309801 -1.2011101 -1.1461302 13.837136 -28.761494 18.394909 17.170387 -7.8768525 16.824259 17.37438 -6.8069754 -13.472537 4.807823 13.83621 -1.937771 8.035805 5.9218955 19.399729 9.3991995 -11.517502 1.862129 2.0198727 9.06223 8.554256 -21.474045 -9.014255 13.592916 -13.167561 0.5106502 -4.802889 -5.4959183 -14.998122 5.6649203 2.4281468 -1.3911191 5.59887 13.459641 19.835196 -5.277529 -17.133389 6.5774527 -9.088248 -11.236495 -3.6923566 -1.0674905 9.63589 11.362193 -8.435471 3.5702038 0.411942 12.056765 -1.3793732 6.2407227 -3.9023743 -2.8970363 10.529337 13.312555 -13.027506 -7.803796 -0.55437815 10.215059 -9.685084 -0.057591364 13.201308 3.8774347 -4.6378937 0.019236809 7.812112 12.658947 8.06568 18.859417 4.6345906 -8.2639065 4.747792 4.382881 11.015105 6.452475 8.183925 7.062594 1.9438409 0.87441665 10.141365 8.933619 7.688691 0.90625805 4.3719616 -3.256786 3.8091304 4.768499 -4.295742 -2.532621 -0.8124273 -15.568861 2.9363909 0.5247853 0.5945556 -9.198516 5.2751055 -3.441566 1.254243 2.428058 -10.402432 4.075016 -16.00758 -2.5818892 -11.001633 0.7284288 -5.889783 13.277505 4.0219707 0.69325215 2.6083004 -7.878385 6.628924 3.8090801 14.697567 -1.2679754 -5.98684 -11.7073145 -9.346995 -1.9666321 0.4974598 -0.19717553 -4.380201 4.7605066 -1.9020016 4.3827987 -7.0236554 4.5589437 10.143729 1.8703142 -3.043356 4.2699184 2.9966738 2.7688692 13.849979 -7.477495 -6.261448 -0.83349264 -2.1237862 -1.5605035 -8.389947 -3.7460546 -1.1059707 -1.1801434 5.6373997 -7.3452387 12.941711 -3.6315386 -6.586841 -6.5062976 -5.042888 9.328482 7.2297826 8.064784 -2.1897917 -1.5338314 6.617385 -12.403639 -17.297855 1.1213515 -3.9520133 2.8501253 9.312885 -0.79768443 -10.104195 -6.403494 15.784486 11.217752 8.7282715 2.4534888 17.652576 -2.8114853 -0.71861494 -15.04487 3.9798222 -2.3292882 1.6604764 7.206424	Cholesteryl gamma-linolenate is a cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of gamma-linolenic acid with the hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a gamma-linolenic acid.
146026558	6.052711 15.514745 -7.9924984 -18.595955 -8.037283 -7.172667 -16.140738 10.167136 -8.874857 8.976189 14.211074 -27.912977 5.9652753 32.17485 4.581169 -15.21632 9.604965 -1.2598819 -22.144247 5.5379806 -15.063275 -11.252201 -5.133267 -22.825779 -12.983541 8.122821 1.3372879 24.353207 -11.600872 -9.726667 -5.2582273 -0.3131678 2.1900802 16.77083 11.926164 13.169071 -0.37271464 13.451008 -4.3525577 6.7482715 0.8827317 -12.727894 -3.0926878 -16.490555 -11.566625 -4.683249 9.092477 -8.721392 0.23985559 12.992287 14.573733 -0.7692005 12.181194 18.90293 9.299305 4.2864323 2.1428506 -8.101532 -4.919237 -0.28394136 0.70994574 -15.976117 -4.4206476 17.483389 -1.5366138 0.19724362 4.0549726 8.275914 2.4711518 -2.2171123 9.713599 6.135101 -20.709564 -3.377153 -10.303443 -0.89084244 -11.650481 17.34974 19.908993 17.339361 -2.1767228 -8.255677 4.243571 7.976887 3.775116 -1.5935408 1.5251789 3.9340823 18.40385 -10.814424 -13.733949 -0.9122908 6.591252 -6.185882 -2.1099586 9.065283 2.8337042 4.5801115 -4.7340603 10.944897 6.736646 -18.292078 -17.949596 -11.210269 -7.0240946 5.3462863 2.5763822 -3.4230657 6.059725 5.9953494 -11.148353 -0.77773094 -22.923735 -6.862986 3.6930165 -7.4080443 3.2799764 -1.8945875 9.101 22.415228 23.17661 -3.2811222 -11.902816 -3.8107545 8.598621 -22.50165 21.82454 12.162129 -7.7508526 5.9689937 20.494081 -15.093844 -18.63205 -3.822025 21.202223 4.7177057 1.130852 0.61845326 26.963291 7.9484468 -17.963408 -4.3791714 -7.743279 16.066315 13.489252 -26.060352 -5.76577 5.807881 -20.62592 5.9082837 5.077154 -7.9196873 -40.16579 7.4312224 -4.323494 -5.213096 9.789239 16.713305 12.568567 -13.692162 -8.066495 10.4278345 -4.98801 -17.06152 11.428391 -2.9285696 8.576359 11.991028 3.080123 3.3475595 -3.5966969 7.650771 4.0015316 -2.168321 0.78272766 -10.459422 18.53001 8.763374 -8.217036 -7.9587317 14.959633 -2.1007679 -10.367343 -6.3703923 16.920235 -4.4312377 -21.010235 14.063465 9.472916 12.579694 22.39883 17.770792 -5.5512934 -9.10703 -7.012534 -1.3620638 2.4701548 -4.3651443 5.8057413 -3.677991 -5.8247175 -8.221959 8.8682 10.227578 -8.71873 -5.0235577 -2.8832736 -7.050816 15.680098 4.2166834 -3.3636298 17.751364 8.511697 -1.2858815 10.597666 -0.41720834 -1.643481 4.1797075 6.2278395 -1.9357882 1.0745779 -13.368854 -15.678777 3.5953813 -29.567537 -0.15833065 12.500071 -12.018807 -0.0076903403 -4.60178 3.1866775 13.522863 2.5603228 -24.375498 11.974901 0.32139915 15.865087 -1.4641871 7.459162 -0.3160036 3.3171191 -5.547914 -4.3474073 -6.7104173 3.592749 -1.9017327 4.723695 3.2774625 -5.8049245 3.4552035 10.819274 9.38482 5.599917 7.375861 -5.1714087 -0.542141 19.39332 -8.505805 -1.5968307 -16.344671 4.684105 -12.105035 -10.983303 6.9306235 -7.4401884 15.735784 4.5405645 -1.7511052 3.5193605 2.5765848 -6.09426 1.229826 14.126323 15.743229 14.122515 -3.6605942 10.113221 12.19148 3.3736572 -11.045816 -22.719055 -5.010541 -11.642281 5.3377466 15.325959 -1.8223763 0.35704923 -4.7184997 14.882568 -5.1315064 9.714013 8.556159 16.579021 -10.984455 0.81434786 -16.23955 5.531098 8.884048 2.5252 8.440633	Ferriheme a3(1-) is a dicarboxylic acid anion obtained by deprotonation of the carboxy groups of ferriheme a3. Major structure at pH 7.3. It is a conjugate base of a ferriheme a3.
72551568	7.546397 22.461254 5.6050396 -10.59494 7.839061 -27.215765 -4.244455 18.827831 1.8157113 16.120415 18.65239 -18.750303 0.9873401 6.3718185 4.983554 -10.672398 8.201617 3.8242404 -38.826607 13.813397 -21.42484 -20.38369 -18.59156 -25.055307 -17.612265 12.391948 5.1668234 24.336475 -11.00453 -17.865286 0.02989661 -3.7627578 3.229894 19.320162 24.10937 12.290655 1.1018268 28.336319 -0.93859386 8.541793 -13.152264 -5.3421 -5.413951 -9.17495 -25.924093 0.93976045 5.7389636 2.1048412 -3.3486753 13.958068 24.728315 2.5257537 16.483482 15.264631 20.765654 -10.18632 2.823802 -1.6190858 -6.8794093 -15.310861 3.4537978 -19.234032 11.22528 24.999607 -1.4283624 -0.5104364 5.2030973 1.1935909 8.613495 1.4578638 1.7463771 6.424614 -24.00521 12.968795 -1.7057339 3.5827699 -19.433971 13.682087 7.4946337 7.419179 -12.7149515 -10.644072 -0.14345779 14.808643 3.5365376 -2.9955032 13.176389 7.987409 23.980963 -15.430413 -2.6853354 2.9710402 12.970043 3.2276073 -6.233095 -1.9021868 15.417985 -3.246816 9.308316 7.656949 13.505633 11.546373 -15.739873 -2.7652793 -7.402921 1.3892577 2.233338 0.14549339 10.865354 28.075792 -20.760191 -0.36114812 -19.102783 -4.099765 13.734251 -2.8049064 -4.5763693 5.6564956 16.854372 20.644985 25.760283 0.82489043 -27.444307 -1.1827458 14.598901 -32.9388 33.648834 22.806696 -4.4843225 26.129972 21.170158 -4.804329 -20.781326 22.444347 32.14776 -2.0206978 10.695605 2.0703483 36.53754 17.49822 -5.677057 -4.2972183 4.935775 20.287699 33.996807 -33.836884 -10.661637 33.133415 -29.888622 4.6959834 17.448795 -0.015700325 -28.741096 6.0425477 -11.29419 8.606958 23.14834 27.328764 34.693287 -13.513342 -22.246563 3.6653533 -25.454601 -14.757006 14.172155 -10.418263 33.00374 19.037628 -19.13545 3.0138602 9.20885 17.52327 12.175796 -4.9601064 -0.0178518 -6.0633883 34.0065 12.545313 -10.515424 -11.985249 3.0253677 -1.6743519 -10.391426 -1.1118016 21.207731 5.3773227 -4.516751 -4.4729023 5.906149 4.4658713 17.187561 20.528042 2.2441757 -5.937644 -5.106626 9.487701 4.817553 1.5176754 1.4032236 -0.88970166 -13.033168 -10.724058 14.888135 17.298643 4.143829 -2.5780058 2.969661 -3.9099927 12.234202 13.144446 1.1640327 4.758896 4.99152 -4.168667 2.7744515 10.388987 -10.080383 5.347584 18.694899 -4.303699 -6.222169 -1.83262 -12.558055 12.0640745 -29.311274 -7.1573043 -10.092364 2.199021 -3.0964262 2.7908056 0.9771877 13.510286 -10.858187 -8.868197 -0.30141357 2.3728542 25.655533 -4.5287757 -7.799246 -5.864757 4.8791995 -1.5915538 0.11116648 -6.4656954 13.260763 0.26621816 2.4836934 -10.292134 -7.0622044 5.47536 19.570627 7.4407387 3.8332431 2.1443572 -1.3220601 5.412575 10.063637 -25.119078 -10.581608 -6.8837113 -1.7486398 -14.525147 -5.761919 -5.5071273 9.909108 -3.3678508 10.153925 -1.8790996 14.149048 -9.277015 -4.375839 3.2850533 14.22257 0.1710393 21.057106 14.445473 -6.7710414 -15.2841835 4.8085537 -1.3467284 -3.2053607 -4.978376 -9.844869 -1.1762555 17.610693 -6.1504374 1.7864225 -8.264346 14.176714 -0.8838183 19.832941 -2.8626475 18.245205 -5.860164 5.5568953 -21.143755 2.7957814 8.414173 9.142898 11.036119	(13Z)-3-oxoicosenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-3-oxoicosenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (13Z)-3-oxoicosenoyl-CoA(4-).
145944411	5.570605 5.3992434 -1.3229709 -4.4594154 -3.9249806 -7.545452 -6.6947737 -0.10112687 0.96181965 9.512187 5.562746 -10.508686 -3.0239923 11.660162 2.550448 1.5173124 7.434539 -4.04197 -9.886048 6.293498 -9.8264065 -10.181491 -10.145469 -4.259341 -10.297447 4.280906 1.8244095 18.530815 -1.7126442 -7.0154634 2.665895 0.5655718 -3.6897392 7.435948 14.076575 1.1520202 -3.2507005 5.1659145 -8.089388 1.954898 -6.0138655 -0.400479 12.474573 0.37408558 -5.1343665 -4.2472363 3.7607753 0.3718019 -0.5769104 8.089536 6.6391335 -4.343182 7.125717 -0.6578681 3.1196253 3.7187588 2.7130709 6.7576537 -0.9492085 -2.405884 4.963337 -11.472687 -0.897291 13.456221 -3.2108617 -3.2024705 3.540205 3.8968952 2.3359578 -5.4068527 -5.530328 4.6050014 -8.055674 -1.0034634 3.4715483 -5.8729744 -3.4621525 12.426798 3.9204664 4.5803685 -4.011119 -0.8330455 -0.97444034 7.916957 4.5518107 -7.3074603 6.712234 -4.464998 15.560328 -5.4405904 3.0050654 -1.5553825 -1.2574124 0.6395134 -1.7683269 5.53616 -1.4583722 3.546263 -4.931688 -1.067512 1.7248893 -6.8952537 -9.037502 0.9362416 5.2770443 5.4029446 -8.53666 -5.175595 -3.9598322 8.746886 -9.365509 2.0079658 1.6702963 -0.2046987 6.45392 -6.604531 -1.5456616 0.84007 7.0994973 10.013157 6.237428 4.467854 -4.9525046 -0.27352476 6.366957 -14.056978 11.061518 7.0388713 -6.2683587 6.890136 7.417646 0.26134482 -11.101737 2.3998816 9.001929 2.011485 4.9500136 4.232019 11.741253 7.053757 -8.9714985 1.4976559 0.95865417 6.0342865 4.163817 -9.277947 -6.551887 7.3095636 -7.825753 1.2414994 -2.938979 -3.0448027 -9.309592 5.145178 5.178118 -2.8338907 6.5974445 7.252325 10.065751 -3.755569 -8.688741 2.1264977 -6.572267 -6.249486 -10.011746 -1.8744296 10.134616 2.9883788 -4.9560604 -2.074167 -0.5558982 6.8524885 0.79678607 1.6323316 -3.542724 -4.5625887 1.8475455 10.908418 -5.873284 -2.5956595 -2.0690534 6.484886 -6.817914 -0.7932129 7.068767 1.097495 -1.4055316 -0.24634613 3.9084682 6.4204416 7.489149 9.3287 3.6276865 -6.8602457 1.8288953 2.8225017 6.3174324 2.175593 3.8428607 5.1479893 3.887156 0.5856978 7.6603403 10.024479 4.516514 4.0392737 3.977858 -1.9136183 2.1290207 5.909507 1.2648575 -3.0033467 -7.8000426 -7.8875847 -0.41567564 3.4386516 -0.03573267 -2.933172 0.551003 -1.458226 4.5066667 -5.5498366 -4.411573 1.6212759 -2.3972201 -8.456011 -5.896458 2.1798494 -1.9520407 8.307474 0.1116541 -0.8930831 3.9178643 -2.4874034 4.711807 2.1988842 6.3018775 1.037683 -1.0999827 -8.662811 -8.162228 -0.7291105 -2.2918386 1.5913328 -2.4605486 1.7638805 -2.1405208 4.7043204 -4.4456544 -4.6905823 4.8652325 1.9416664 -2.746528 3.6914473 0.9152866 7.1369967 5.9569545 -5.6532435 -1.4839139 2.8240004 -6.008199 0.60108125 -5.2737594 0.24715875 -2.3704553 -2.4425483 4.3815594 -2.162275 7.1459045 -0.99964637 -1.6255186 -3.4595397 -4.9046845 6.650297 9.534231 0.52670085 -0.3369081 -0.8158394 0.16598952 -6.9322143 -10.822182 -1.8371365 0.08796604 0.44863904 3.724664 -7.8526974 -12.353136 -1.4715304 11.229211 4.919715 5.275636 0.55979866 14.617079 -1.2700788 -3.8474348 -15.797812 0.48533922 -3.0908298 2.4262214 7.2340107	4alpha-hydroxymethyl-5alpha-cholest-7-en-3beta-ol is a 4alpha-hydroxymethyl steroid that is 5-alpha-cholest-7-en-3beta-ol in which the alpha-hydrogen at position 4 has been replaced by a hydroxymethyl group. It is a 3beta-sterol, a cholestanoid and a 4alpha-hydroxymethyl steroid.
192767	-3.2872422 5.962688 -5.9145064 0.15607731 -2.777118 -4.2057586 -2.6264806 2.3097897 2.4622157 -0.39751536 1.7950448 -6.082998 2.0984085 10.940989 2.6655922 -1.1108191 3.5514026 2.8646712 -10.343546 2.5071084 -2.9568324 -5.7407594 0.04405257 -3.4144225 -0.8264468 -2.135637 -0.75845027 4.8929157 -2.3493016 -3.6021311 -2.3185232 -1.7749622 3.8982852 5.3518543 2.8941247 5.6126513 -0.75394464 0.5139829 -0.8121226 -0.081084624 2.4085968 0.07159417 0.18595666 -5.9741116 -1.2418618 -1.5105059 3.2292473 -0.49096793 0.8075499 1.9681698 6.0892415 -0.7455434 2.170762 5.2279353 -2.4145415 -0.7650435 -2.1591976 -5.28448 -2.1063364 -0.58851844 -2.7149796 0.9712336 -1.8368375 -0.13192874 -3.0855064 1.1896383 1.962161 6.601142 -1.939476 2.4065628 3.4527617 1.6805544 -1.7279061 -1.8333362 -1.0723488 -4.790693 -4.1950607 7.1799426 7.6789646 7.894767 0.30391684 -5.4838996 2.3411696 3.3748314 -0.55394554 -0.79684514 1.070068 -0.56859463 6.420326 -5.0981607 -2.4999678 -2.0989032 0.5184842 0.6401819 -1.8323199 3.5396285 1.6128907 -0.43369797 -3.685697 -0.54636675 -2.6984708 -5.6120477 -8.2753105 -2.415301 6.758795 -1.1155446 1.4448946 -2.5321767 -0.7804816 0.5304861 -3.970179 -3.8636377 -3.0956225 -1.6374267 5.3105555 -0.5465958 1.1594446 -2.8726466 2.691962 5.432758 3.2476044 -2.0178437 -8.226348 -3.758542 5.7308345 -4.328248 7.1955132 2.2437131 -0.16702724 3.4612038 4.404894 -0.8384013 -5.835209 -1.5849632 10.868163 3.1096969 2.2239099 -0.7273983 3.196842 8.5130415 -1.2515413 -2.9652562 -2.7595487 5.3976555 6.437152 -0.52589965 -2.2128282 1.5830144 -3.3114653 -1.706684 4.8516545 -1.147459 -15.569205 1.2672656 -1.1861777 -2.001247 7.345825 0.15505697 -1.8361874 -5.6520123 0.55766445 3.3927426 -5.9057937 -1.1981002 5.3108587 -5.099365 7.80854 2.7029297 -2.8402267 -4.8594313 -2.2113354 0.64032125 5.196009 -4.0678043 1.8924525 -2.6578953 2.8195286 1.6577005 0.24731214 5.2431307 2.0013456 -2.382899 -6.1510344 -3.6808 2.993187 -5.1076865 -6.3552165 5.891777 1.2526879 -1.2333151 5.816801 3.09057 2.0023746 -1.1254002 -5.456491 -0.14485833 4.943941 -3.3296206 -2.4894207 -1.7495223 -0.6348058 -8.086066 1.939927 3.3833222 -0.22341536 3.347362 1.3549219 -5.635344 4.9803333 1.2581989 2.0531929 8.010972 3.0138998 2.0439842 5.6586943 -1.1175603 -0.56892514 2.206204 -2.0713665 -2.2450206 1.0594234 -7.896533 -2.772273 -1.4145572 -6.0231895 -3.162881 5.610252 -4.2179227 0.9699706 -7.0542593 0.5230108 5.3822384 3.665072 -2.7869678 -1.3152603 -1.399514 0.13091382 0.0005533621 2.8601747 -3.0136907 0.006141484 -7.136602 -5.2930355 0.097745225 0.4878078 -3.8999913 3.9265347 -0.020795092 -1.1898925 0.8167259 5.966698 2.9757586 -0.09781778 1.6586388 -2.9062486 -0.49858385 3.3591328 -4.2563286 1.5672274 -3.506296 -0.13566004 -5.6957464 -6.7406826 3.8003845 -6.3794107 0.53081536 1.5733033 1.2167372 0.1570795 2.654636 3.3572369 -0.35203695 -1.4179133 7.667384 4.004989 -1.079999 4.36654 3.6990192 1.694857 -4.344235 -8.219419 -4.539626 -3.0444372 4.6150236 5.310743 -4.0991054 -1.3620212 1.4274541 5.3203526 0.62234885 -1.3878367 0.666919 6.7506704 -1.6643713 1.2451121 -3.0491176 4.404083 -2.256752 0.38068852 2.8126752	Nicotine blue is an extended quinone obtained by formal autoxidation of 2,3,6-trihydroxypyridine. It has a role as a biological pigment. It derives from a 2,3,6-trihydroxypyridine. It is a conjugate acid of a nicotine blue(2-).
9547919	-2.4510024 8.926266 -1.1000755 -6.484354 1.3499455 -12.077056 -6.2161303 4.0933824 -6.556411 5.4754486 9.218945 -7.361972 0.38996246 4.1346154 0.2597973 -3.7976744 3.7021766 -1.555563 -12.894124 7.641907 -12.283555 -4.61372 -3.0720713 -8.625319 -3.7983878 0.109353155 2.9492536 7.940938 -2.5582824 -7.1408052 -3.0830448 -2.040208 4.106555 5.466827 0.85624415 5.2145658 6.574237 2.7523978 0.7512449 5.1114273 -5.3291664 2.1201334 0.87169415 -4.3957276 -11.607714 -3.8219368 7.2558427 -1.6311208 -3.2660568 4.6012077 9.9117985 3.9795632 3.6377547 4.016373 3.2153325 -0.6420362 1.4478724 -4.6490803 -6.098692 -2.2046194 1.3022244 -0.861036 5.5466385 3.5126073 -5.0773187 7.352002 2.7571533 0.87222064 1.836015 3.4139087 -1.3247055 8.0127 -8.447758 2.888972 -3.9431925 -0.84145 -5.1459985 2.4226673 5.3996897 7.062745 -1.2308905 -5.722313 -1.393531 2.1692374 2.4879465 -4.527075 5.401386 1.5548705 9.43732 0.2627712 -3.4083197 -7.926914 -0.34965178 3.4602997 -0.91600657 0.9109878 4.376953 -1.7298027 -8.483435 1.5427511 3.0638494 1.3738638 -5.7777505 -5.9814725 1.7967647 -1.352839 -0.28726375 -0.9986656 2.711914 7.9832573 -8.319712 -7.3593907 -6.8744755 -0.7522372 4.856317 -5.3269453 3.5054958 4.199681 2.344782 6.2114177 3.345615 -2.890893 -9.981657 -1.2623847 7.9193454 -10.101968 11.446755 14.361084 1.4092544 4.585363 12.298163 1.612982 -13.165286 9.468163 9.657336 1.4724549 -2.7634015 -6.5035295 8.882225 2.5205717 -0.9271524 -0.89805114 3.6460576 10.151553 16.324324 -15.344487 -2.307653 7.241947 -11.303336 3.011515 10.2305355 -6.901637 -12.07416 4.3529825 -3.5220397 -0.3459426 8.312379 5.002068 6.194452 -8.046741 -6.369102 -0.57208276 -7.0521426 -6.270361 3.8939598 -7.328497 18.610598 3.4461486 -7.0499177 -3.4961042 -2.3096752 3.9568634 9.588364 0.3728682 4.7942786 -9.139266 15.56512 5.945761 -10.855748 -7.535132 11.755663 -1.2157638 -7.20512 1.0458547 9.037498 3.4002018 -8.238646 3.0860937 2.3976228 3.1647732 14.731555 4.5587435 2.40677 -9.032229 -5.051157 1.0520505 5.602019 1.8074615 -1.5118834 0.009253822 -3.6901507 -11.21032 3.2467806 5.5359206 0.8336379 0.9716825 2.5956504 0.577886 9.561401 7.652913 -0.21759653 7.0349956 2.132725 1.9262855 6.245198 5.767597 -9.711784 5.146411 1.7420902 -1.768512 3.3656979 -7.2350945 -8.824492 -1.2684741 -11.435032 0.5354182 3.204292 -0.1019111 -3.7490058 1.0704985 2.456924 12.225527 -3.3011513 -2.7415955 -0.83108926 3.301832 0.53148085 0.507991 0.26382723 0.24408948 4.3853936 -1.5978224 -2.9509187 0.8886689 1.613877 -5.747101 2.3904667 0.29081485 -8.097467 3.3690948 5.735911 9.642419 5.3770556 2.6553988 -7.7152286 2.6419935 7.5087924 -7.593434 2.3675969 -5.06462 -1.0809556 -3.9938054 -5.7713475 1.6560769 -3.8123488 -2.5996323 1.5888284 3.2080014 5.39309 0.36820552 0.4677688 0.14618406 4.832844 6.9440513 16.28181 -5.551361 1.6554412 4.4661536 -2.8915596 -0.303901 -8.972206 -6.47463 -8.1340475 8.105463 7.948487 -3.6678424 3.7359288 -2.252307 4.5855618 -1.1114602 9.468462 -0.4375343 8.67672 -5.628048 1.1417973 -8.478457 1.1919115 4.855072 4.393542 5.898071	N-acetyl-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide is a substituted L-phenylalanyl-L-phenylalaninamide dipeptide. It is a potent inhibitor of protein tyrosine phosphatase. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is an amino acid amide and a dipeptide.
3082946	-1.629625 8.657851 -0.4641906 -2.3862543 -0.7131495 -17.65892 -4.9403543 0.63601553 5.1656103 3.1026788 7.6371036 -9.148313 -2.5144594 14.449158 7.6930513 -0.88322985 7.661928 -2.1120067 -21.88226 10.045042 -4.1150913 -11.907856 -4.4420824 -7.951064 -4.6667266 0.64175767 0.68303657 12.992722 -1.0359486 -4.5084333 2.1711855 -1.9294523 5.9200473 8.679875 8.533387 2.615284 -0.8730344 6.704716 1.1427121 -3.8456433 -6.4618998 6.8032107 -0.580719 -7.2664094 1.5556674 -5.884463 7.0204053 -2.6257322 1.914777 14.0926075 9.885318 -2.657155 7.4974346 4.321353 5.8729424 2.966785 -7.6071014 -0.28712788 -5.0855837 -1.9499062 -0.7936668 -4.372102 -4.5998354 6.247855 -3.3354292 -2.4418118 4.139881 3.8429046 -0.48321944 0.73430425 3.6250765 2.2017121 -4.385356 3.6778429 -0.4581042 -6.5054574 -15.83279 15.607669 7.556243 8.051878 -2.8240137 -8.036832 -2.0808153 1.165517 3.349864 -3.3811698 1.5914538 -3.6605434 13.930093 -6.3888173 -2.4758143 -5.9681582 -0.9485324 2.5038893 1.0424253 0.24873738 7.0674915 1.8631667 -2.85955 -2.4214377 4.242983 -9.761299 -13.428984 -2.3845594 8.222971 4.7459865 -1.4323918 -6.6323466 2.8058574 2.5338967 -6.3443017 -0.48712838 -2.1531878 -2.1934304 14.4811945 -7.965179 -0.53566885 0.605204 7.269493 9.137968 8.409103 0.993712 -8.696726 -3.8460433 10.808846 -17.764961 13.361086 8.846231 -9.434094 7.399077 2.5367422 2.6877697 -13.738527 6.7567024 20.892036 9.022325 1.8903141 -2.581951 9.728299 14.862558 -6.7579346 -1.8335372 -1.0917372 6.133943 18.309048 -11.334095 -5.7037473 6.7788825 -11.332884 3.2583966 11.638878 -1.3206177 -18.779873 4.3882284 -2.6668646 5.1415377 13.911065 4.354333 7.911012 -10.837871 -12.533093 1.9769672 -5.115863 -4.4826393 9.166545 -4.4429893 22.777744 9.240564 -8.813672 -5.2498393 3.234819 7.5299597 9.504045 -2.4554875 0.23282337 -1.4822706 8.745245 7.8851695 -5.0169806 4.242635 -0.6951827 -0.13519838 -14.665331 -3.9073122 4.0707135 -3.868849 -4.3648868 -0.5033189 0.34493655 0.63841385 5.6788096 1.3537022 3.7323275 3.1197138 -5.409536 1.9414854 6.6135273 -2.129467 -0.27049834 0.6497907 2.1525543 -8.810593 4.849048 9.83001 2.67272 0.21223238 -3.4785278 -1.3265471 4.5926843 5.8373065 -0.4995903 3.6943598 -3.0434537 -4.8604765 2.0598567 5.5641875 -1.2869322 3.0686016 2.3266997 -4.5963025 3.5894494 -8.676197 -6.471618 3.3766704 -7.5036654 -6.559045 1.707366 -0.8725936 3.218139 -2.289898 5.6578083 9.733314 4.6884313 -2.4378579 -4.70776 0.8340325 2.720783 0.32098484 -5.9933753 -6.9054246 -1.4708598 -6.815594 -6.4070783 -0.5049974 4.4493785 -1.5704101 3.541653 -2.7604043 -2.9420114 -1.1082045 3.1521404 9.047791 0.5824103 3.0948033 -1.2791817 3.948154 2.6006098 -12.178492 -2.009033 -2.9216251 -4.9414454 -7.8425817 -4.122321 2.4073431 -7.651056 -0.8311212 1.4264433 2.4185617 3.7465057 3.6890535 3.5314622 -3.7703485 1.7046335 11.028591 14.968571 3.2976494 3.601604 1.4406817 5.0968494 1.9516337 -11.705325 -8.353807 -6.157492 7.0191917 10.036313 -9.373106 0.6190012 -3.8333418 14.010987 3.0328016 2.2065408 -1.3720088 16.610556 -2.3109875 4.361075 -12.230241 1.8028531 -5.4619293 5.2004395 8.459305	Viscumneoside VI is a viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted to the corresponding (6-O-acetyl)-beta-D-glucopyranoside. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a flavanone glycoside, a member of phenols, an acetate ester and a beta-D-glucoside. It derives from a homoeriodictyol and a 6-O-acetyl-beta-D-glucose.
91972183	6.2926035 51.13235 17.521864 -33.220615 3.0719948 -79.643654 -4.9779797 25.598225 9.242984 23.212374 23.56519 -47.265095 -22.779327 3.2516642 1.9878242 -18.24925 12.598458 2.5392878 -105.39202 39.504692 -45.106697 -64.569374 -32.363113 -63.89409 -35.138306 35.274845 13.4219885 53.985737 -20.224583 -39.588623 14.021451 -32.30841 -3.1820576 49.890892 74.18127 23.7474 -30.658188 85.89184 -9.030641 27.73113 -47.24458 -13.104237 -3.4263093 -12.562234 -55.02244 -5.998699 -13.328057 32.809586 -13.479883 82.34598 53.46806 6.937017 46.11219 26.426376 56.00011 -21.840878 2.4638257 27.3739 -13.177994 -20.873379 9.875832 -67.515526 16.144356 80.011444 3.775393 1.2695907 18.261673 3.8626475 18.148458 -21.677042 -3.486569 10.613667 -53.913013 37.49092 -7.428704 -9.516936 -50.352768 58.32986 4.994184 21.861267 -58.20813 -30.431479 -10.334514 34.612324 27.073353 -17.836325 42.670383 23.818815 77.0399 -29.386894 8.108162 18.437786 15.747536 7.4422364 -3.8402157 -4.7124667 33.989662 -0.85057324 18.113312 13.483286 52.612793 15.538936 -60.914463 -13.6367445 -9.608461 26.726376 -2.0912287 10.403155 13.35806 56.04231 -41.89231 28.56034 -22.668962 -7.490827 50.33171 -26.31536 -22.510557 31.122864 55.15442 51.729103 63.407223 25.608736 -70.12066 -15.394285 34.078033 -103.0448 74.103485 73.56663 -29.836306 46.31982 47.21528 -8.35321 -60.190063 66.27495 93.96909 -4.1667976 29.489058 4.626065 102.133026 35.206753 -46.22326 0.53222275 6.273121 35.09062 104.43019 -87.63206 -35.837933 87.33275 -60.060944 14.275171 33.839905 16.7732 -60.171574 19.403261 -16.456158 35.305218 83.68756 76.02158 108.510826 -18.256933 -87.70006 5.909113 -52.039963 -29.773882 38.428726 -9.434322 109.011505 49.072586 -53.375546 27.573017 38.28273 66.112816 21.411997 -4.9149632 -22.393461 2.3102803 99.85004 62.276257 -56.796463 -56.228867 -21.558067 3.7799282 -52.1085 12.7536745 37.89935 12.841646 -1.8857362 -13.092691 38.418114 33.92286 33.80901 71.63876 1.0123135 13.020131 1.4132264 25.977789 22.394802 29.799692 22.323006 9.573277 -29.0927 -6.8693633 35.878937 54.417934 29.51119 -28.420292 3.4268255 -0.6756813 5.2995677 34.978985 -0.8262197 -11.407488 -3.2447274 -40.233902 -10.831707 19.118305 -37.627262 -8.074855 54.23598 -26.515825 -19.866726 21.387354 -22.964756 53.521946 -90.371445 -19.971384 -47.736637 21.647694 -19.151936 42.969975 6.9350686 21.371222 -16.00424 -20.271944 6.4229407 3.0540538 77.030075 1.9346257 -60.154556 -21.557775 -8.225089 -12.776556 10.687136 -15.871422 47.078545 10.651067 5.81531 -30.306755 -26.092361 18.235418 40.726006 8.331259 -23.153183 23.47488 20.250933 12.400427 26.904346 -69.987976 -38.20042 0.02952978 -14.404171 -41.309887 10.137527 -19.816843 35.200317 -12.736071 22.889565 -13.227458 57.17771 -25.255215 -12.020832 -8.626217 4.1588464 6.5030847 54.799957 81.06664 -25.530222 -43.869946 42.050526 -0.07338561 -17.768253 -11.320314 -7.0265937 -2.7438111 59.689186 -10.569721 -10.837924 -17.003677 53.119606 18.190754 48.919907 -18.603094 79.625755 -14.493708 18.979437 -83.257164 7.7539773 -15.685611 42.31684 39.435795	Glucosyl-(heptosyl)2-(KDO)2-lipid A is a lipid A derivative having an alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-(heptosyl)2-(KDO)2-lipid A(6-).
2574	-2.0653207 2.5634265 0.10813619 -2.6652842 3.8822336 -3.4660542 -4.0217657 4.1087265 -1.4503279 1.499636 0.46040836 -2.7508726 2.1610587 0.36224213 0.3863538 -1.524755 -0.3006497 1.5573869 -5.8601947 2.1392646 -4.2889147 -2.6270695 -2.736579 -5.1991577 -0.9075823 3.1366518 0.66247284 2.6687098 -3.2066445 -3.6787217 -0.43117696 -1.7916081 1.5432785 2.5387864 0.75685465 1.8661395 0.60249484 4.019031 0.6152487 2.972894 -1.8997792 -2.443017 -0.5505653 -0.29705286 -4.9705386 -0.25294843 1.146245 0.8826107 -1.0619445 2.2201447 1.323005 0.8452992 2.7993546 1.950383 0.5842076 -2.1198785 1.9747878 -1.5409609 -1.665854 -2.8539 -1.7864783 -1.0862305 3.8470702 2.0742688 -0.88202786 0.2983275 -0.0094792545 0.590244 0.3711895 0.5326367 -0.30144665 3.17726 -3.2891364 -0.51794857 -1.9043124 0.26569703 -3.0785854 0.15431459 2.1876972 4.1452794 -1.2298908 -1.1341546 0.11596663 3.0707722 0.49500045 0.04969554 2.7408192 1.3590215 3.8953462 -0.94693434 -2.4604487 1.6131865 -0.55850494 1.315817 -0.95274955 -0.24895689 -0.20927057 0.34028888 -1.7192208 0.64260846 -0.28611234 1.962641 -1.8650943 -1.5738554 0.67135394 -1.3144963 1.9310197 -2.0302062 0.262549 3.7620814 -2.202389 -2.6825125 -3.0981545 -0.49610075 2.8321965 -2.2935002 2.7719734 1.688543 1.6840825 3.9122195 2.8687603 -0.43686742 -4.9148507 -0.1134739 2.5028949 -4.335309 4.7951627 3.3026025 2.4749749 3.495396 5.582643 -0.6030466 -2.7391279 2.7486894 5.139811 0.6930529 -0.7186938 -2.123481 7.650739 4.265347 -0.4177454 -0.2625174 2.0687852 4.5782795 4.4545465 -6.8392053 -1.0252365 3.799082 -7.109384 1.9722185 3.5385213 1.2311075 -4.568114 -0.07354596 -2.1369274 -0.10336496 5.814931 2.2259362 4.6749783 -3.8569193 -3.1416698 1.4411486 -3.7985697 -3.5718122 3.199325 -5.1387577 3.9317863 1.9286983 -2.05028 0.38863206 -1.6475273 0.15919346 2.5917618 -1.0963316 1.2429774 -2.6429498 4.02062 2.3297622 -3.9813485 -4.6421037 4.1000133 -1.4248942 -1.8643402 -0.785584 6.6610274 0.29430214 -2.013189 1.2616318 0.017723136 1.6591179 8.447283 4.192111 -0.97436404 -1.6193883 -3.2819462 0.2212763 0.037912503 1.0726826 0.80555177 -2.5415833 -0.51935446 -5.013916 3.1443985 2.1039646 -2.3098316 0.78648543 0.9465029 1.9532107 2.976767 3.5812004 0.5416013 3.0523427 2.4246073 -0.021133333 2.7330966 1.5426676 -3.3877218 0.63182944 0.17548543 -0.2429737 1.277742 -1.1600885 -3.52747 0.8708231 -5.7323666 -0.62354743 -0.28810552 -0.613109 -0.63408566 -1.5957813 -2.7635326 2.033506 -2.660394 -2.930497 1.506068 2.6229167 3.1818976 0.8048029 1.9355693 1.5380636 1.8806138 -0.9067051 -1.5279869 -0.09666479 2.851971 -2.0994854 2.5585117 0.0016245246 -1.1412501 1.9280969 4.777763 1.413637 0.4137517 0.64472497 -3.0730038 0.11212701 4.182642 -5.9880667 -0.17006186 -2.5384085 0.36175817 -3.0227568 -2.0257282 0.42556196 0.26907972 -0.5881138 1.525314 1.0929298 3.620539 -0.4422199 -1.8526726 1.8191447 2.845475 3.2860928 4.9331365 -1.9606072 0.5333484 -0.7828031 -1.6303835 -1.099936 -0.91716594 -2.5896068 -1.8047186 0.591077 5.0239654 -2.8455784 1.1390395 0.018946607 2.007435 -2.4890518 5.9320745 0.25984073 2.1945322 -0.6106695 0.26802725 -3.11617 1.2637492 0.7227133 2.161498 2.1133368	Carcinine is a beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the primary amino group of histamine. It has a role as a crustacean metabolite and an antioxidant. It is a beta-alanine derivative, a monocarboxylic acid amide and a member of imidazoles. It derives from a histamine.
56833467	6.427758 19.471043 2.9460719 -7.1477857 -8.4080515 -38.880913 -9.894717 1.1148874 15.221976 12.90349 9.650031 -20.259855 -15.442561 21.545057 4.192911 -7.709398 16.562653 -12.755254 -55.64951 23.325493 -18.01136 -33.047836 -32.486702 -14.489847 -31.027357 4.6374083 4.5405993 31.884253 0.19745716 -16.379377 13.371326 -10.200191 0.7447012 26.622267 51.3425 -5.42346 -9.666605 23.45294 1.0356536 -0.35419768 -25.973051 9.823517 3.6948566 0.20171818 -13.009391 -11.629814 2.0061538 7.077193 -1.3183788 45.070282 26.2058 -7.7980404 17.020395 3.532347 29.08951 4.6126866 -6.870407 16.753542 -10.389692 -1.6048143 8.566462 -28.749653 -2.7991567 33.395535 -10.711057 4.6073947 14.727578 16.945702 7.0416822 -15.844793 -4.31729 11.562527 -24.631289 6.8488274 4.243131 -13.723519 -38.895523 36.743378 -0.6278177 14.872077 -32.38159 -9.869599 -6.889492 20.171656 13.153734 -16.933393 15.547323 -4.3854265 36.125385 -15.650286 -2.727898 1.0941831 -3.323046 9.566077 -12.195264 -1.2525108 13.116451 4.583778 0.29782805 -9.293599 19.969461 -12.957686 -33.511524 -1.9495338 18.011835 15.133952 -7.5049305 -6.4065495 -6.9005895 15.982174 -11.77515 7.710691 2.6800604 -3.723478 32.874577 -21.446007 -9.511182 14.124844 33.22918 23.559591 17.240501 11.823949 -24.03285 -11.876812 18.50019 -53.61292 50.984734 19.09826 -21.53642 21.685507 12.397237 8.886974 -40.63111 41.93443 53.638107 7.9967284 14.733808 2.4324064 35.51873 32.07188 -12.82663 -1.7412988 1.3060774 16.156956 38.936954 -24.608461 -19.20265 37.649887 -27.295473 2.7871406 6.8664103 6.8935466 -30.037064 12.814294 0.585646 2.235156 37.253437 24.172878 42.803936 -18.260168 -46.392597 6.1156325 -19.939743 -15.366506 3.5007234 -11.208792 65.78885 30.62551 -29.71316 -3.1517415 8.144716 32.72667 13.315574 5.637939 -19.270838 -0.56650364 22.689522 35.466106 -13.880187 -11.501098 -17.40256 7.9041705 -32.61905 3.1513035 8.752111 -7.2854414 2.2416284 -13.389824 10.944683 6.9858813 16.888493 24.456354 7.888065 7.270706 3.0235553 9.0324545 12.737162 1.0828121 8.811069 11.6023035 2.7613945 -2.9312854 14.037124 41.959118 12.172404 -2.7840018 4.546727 0.8441812 3.8306284 22.52419 5.6969028 -18.937637 -13.257405 -17.102509 -9.107313 21.880507 0.8613394 -10.170583 9.582229 -8.585491 -2.0160165 -6.174056 -8.610486 17.13325 -22.67379 -17.244772 -27.66789 4.3810687 1.5324585 16.597242 3.674985 3.2710867 6.4810176 2.5058088 3.181726 7.938718 25.63022 -2.890948 -28.785078 -19.202143 -14.829223 -8.501993 -8.908269 -3.2367334 14.856537 2.77033 6.6604896 -13.30164 -17.386063 -13.055712 19.848852 11.194795 -11.3887 12.925797 11.598901 20.848269 6.6337547 -32.77914 -16.113777 6.5403514 -20.66326 -8.0695715 -2.869786 -3.7486567 0.55574524 -6.2203155 8.973461 3.3644838 31.509485 3.7585888 2.4714146 -11.582559 5.621032 6.6747684 37.7238 17.409245 -0.17101394 -14.34251 6.916955 2.1921294 -18.094728 -6.9900784 -2.7104058 12.383197 21.736551 -17.65108 -18.93536 -19.48879 28.871223 10.738952 18.93266 -3.7242892 40.8756 -7.104522 2.7014902 -45.041065 -0.42658424 -13.639361 5.306333 17.766924	Calysolin II is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a resin glycoside and a pentasaccharide derivative. It derives from a tiglic acid and a jalapinolic acid.
25202685	-0.3924557 3.381364 3.1042538 -2.8232577 -4.62443 -5.723345 -0.59561837 1.3371805 -0.3549472 3.8250303 2.7794154 -2.6335065 -1.0949804 0.7920694 -0.382892 -0.83971316 2.2114522 -1.3048751 -7.332315 2.6262696 -4.7982306 -4.7527866 -1.7997481 -4.9869995 -3.3148713 1.5450096 2.1318889 4.0833135 -1.7958606 -3.301648 -0.39716375 -2.9561396 0.45049542 3.8810418 3.4644852 3.1587384 0.17682874 3.7041426 -1.5419521 3.913712 -3.0422146 -1.6343904 0.3298071 -1.2445998 -2.5574372 1.7438048 1.4746653 1.893349 -2.3345096 3.9307418 3.5083938 0.87105364 3.1967213 1.3301455 3.1569338 2.5744605 2.3215456 2.1644397 -1.081461 -2.5716827 1.3784863 -4.58171 3.231552 3.5511098 -0.5928087 -0.45063466 3.1979885 0.1149967 -0.029730365 -0.1769297 0.920666 3.9670308 -3.509213 0.5914151 -2.4481313 -0.46176332 -1.3768729 1.2953038 0.6571913 0.43775377 -2.3729382 -2.5287626 0.33460885 0.54919726 2.70369 -2.4992282 2.6661296 4.5033464 3.9154882 1.2303569 -0.61970675 -2.2342756 -0.4421455 0.9765945 0.5989293 2.9958138 1.0154052 1.6778556 -1.8595318 0.88021356 3.6160674 0.7104211 -2.4200246 -2.9359772 -0.39560366 -1.6206812 -2.8980784 5.2334275 1.6152167 2.4479537 -2.1461704 -2.250712 -2.2395587 -2.0995767 2.565359 -0.9253249 -2.3438 1.0240281 1.4595832 2.2047482 2.2879653 0.831355 -4.6675305 -1.1997402 -0.7030239 -2.092481 3.2598908 5.0291686 -1.8155693 2.938188 1.651789 0.5624444 -4.2575426 2.3018508 4.734352 0.48424315 0.20220101 0.3261617 7.961734 -0.44253856 -4.2318907 -0.13510913 1.5869613 3.889851 6.491556 -6.9192452 -1.8093455 4.109718 -1.9070219 2.2365851 1.0134408 -1.2095982 -4.9818387 1.689788 -0.12570089 2.049042 4.1154947 3.617912 4.8849506 -0.28166062 -3.2322521 0.54593587 -2.2549796 -2.9486868 0.0146910995 -0.85512483 7.407599 1.5778205 -1.7791115 1.9258195 1.0040365 4.362496 2.2195644 -1.2089893 -0.61479056 -0.7795644 6.5018487 5.917266 -2.2799137 -3.2394645 0.3086899 -2.3252459 -3.9169357 2.283345 1.3099712 -0.7599503 0.19457456 1.3818092 2.2361794 1.5519435 3.3318465 3.9776173 0.8099075 -0.1790838 0.7864038 3.9219153 2.573755 0.24777016 -0.26587534 -0.62252367 -1.348018 0.30012345 3.2981272 3.3936467 0.67725384 -1.2288175 -0.36590803 -0.20989212 1.8066034 1.7716483 3.2178092 0.43051708 -0.4917271 0.6128854 0.45641965 1.921081 -3.659443 0.9825456 4.103936 -0.3385231 0.6396985 -0.56117934 -0.83996505 3.4351523 -5.661393 -2.6591952 -1.1792772 3.4141088 -1.032906 1.1086838 1.3285075 2.6807482 -1.314357 0.5015108 1.3810829 -1.5969229 2.75759 0.098981455 -3.5548003 -1.7137699 1.3026531 -0.20657337 0.027302444 -1.7251987 4.875085 1.0010017 -1.887417 -0.043889508 -2.2806046 1.3326764 4.338469 3.5950718 0.5256637 3.5475814 -0.60632753 -1.7592311 1.7492769 -3.1138296 -0.8971907 1.300634 0.44551656 -1.7553946 0.70130605 -0.5655125 0.58159244 -0.20042914 2.7976654 -0.29877743 4.0743937 -2.466816 1.0136353 0.99316686 -0.8259877 1.1734521 6.4054146 3.6264524 -1.2385927 -2.0708127 -1.0520186 0.39621767 -2.1987472 0.3477592 -2.2087405 -0.9271878 5.2999544 -2.3321903 -1.6189944 -0.007936209 3.9775386 2.2190232 5.022954 -1.1257646 6.244447 -4.6703935 -0.912527 -6.038341 -1.7881169 2.1826007 5.4140935 1.4713274	2-carboxylato-D-arabinitol(1-) is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of 2-carboxy-D-arabinitol; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-carboxy-D-arabinitol.
118987286	5.8944435 18.473694 2.7844074 -7.5716944 5.7398233 -22.08988 -5.564547 13.345716 1.2303905 8.290145 12.967861 -16.768053 -1.6338468 3.9876528 -1.153943 -7.9578013 3.0462832 6.5985947 -28.885395 7.46207 -12.846681 -11.173924 -7.3900332 -17.811016 -10.625281 9.190766 -2.0245187 16.671549 -9.515654 -14.005249 1.0334677 -5.2296214 -0.072027385 12.945086 19.091248 7.2893615 -4.5056953 22.293644 -0.86495185 4.694408 -9.5449505 -4.251253 -3.5029743 -8.475039 -21.059916 -0.94855845 0.2068302 6.073403 -1.1963878 13.183838 18.968449 2.9705737 11.092479 10.743755 14.738791 -11.121331 -0.42355087 -4.359692 -7.016282 -8.015852 0.2080099 -17.782179 6.3054967 21.575148 2.062038 1.3375379 2.0428827 0.051938415 9.586561 -1.6050122 1.3993249 2.7049313 -17.170036 12.318509 -3.5048826 0.6357069 -12.994581 16.216866 3.493853 6.0846972 -10.896906 -9.060052 -0.8353381 10.039552 1.5606691 -0.77935225 13.3447275 9.505923 21.906628 -13.865067 1.3675802 3.9280186 9.817612 0.025576003 -3.6134586 -1.5557474 12.030589 -3.1861045 10.517092 7.1131144 11.451537 8.114169 -15.556004 -2.0409245 -9.336663 4.9077477 6.6252623 -1.1007414 5.5783205 20.575943 -12.053495 3.6480377 -13.099502 -3.2870383 12.886295 -1.6516656 -3.8964744 4.1047397 15.816015 14.670683 22.309505 2.755147 -22.819824 -2.5899107 11.384684 -28.243397 24.496546 21.932577 0.048173666 19.003378 17.389057 -4.3771253 -15.442514 15.825063 26.728497 -1.1558172 12.093666 6.0362434 26.881128 10.344014 -8.139437 -1.2566422 0.24432969 10.216884 30.066542 -23.984978 -8.8140135 28.291285 -20.482391 5.116434 14.861043 1.745389 -22.409344 2.8683329 -8.984982 10.572176 20.407753 23.54163 29.745169 -8.427647 -20.695671 0.76990366 -20.632454 -12.194611 12.481113 -5.916739 29.297201 16.125546 -14.172669 7.658307 12.588351 15.079971 5.8851366 -1.8588386 -3.8448703 -3.5730958 28.903381 10.10061 -11.585307 -12.871537 -1.5799564 1.4474354 -10.795926 -0.105943725 14.481004 4.306091 -0.64604306 -2.4482021 8.022623 6.210278 11.033578 19.792559 0.42316258 -0.78367734 -3.7490518 5.977801 4.3793173 6.110301 1.6471084 1.5095142 -13.752153 -7.19921 9.676729 13.925256 8.033298 -5.004645 1.7842062 -2.3865876 5.2043962 9.323022 -3.9531353 -0.20188978 4.300632 -7.1472187 -2.211997 5.9860725 -8.644268 2.3854942 18.028387 -6.902499 -7.4852037 -2.7598016 -10.898866 10.17311 -28.588528 -3.6337485 -11.648604 -0.6379095 -5.9136434 5.5565376 3.9896395 9.419452 -7.385901 -6.5186663 -1.9322462 1.5469353 24.727543 -1.1683574 -10.066714 -3.0892596 1.2047709 -6.4516387 1.22894 -5.066038 9.406294 1.1886247 4.3208623 -7.399498 -4.596028 7.801367 12.45095 2.914412 -0.26557186 2.328352 4.6669884 4.7912707 6.31273 -20.750378 -12.111266 -5.024384 0.07884565 -9.513089 -1.6192107 -5.092788 11.321524 -4.381891 2.4382243 -6.0435143 11.134363 -5.1192064 -5.66241 -0.70993584 8.047301 -0.9475187 14.927864 22.198692 -4.0408597 -15.423227 10.063828 -0.9169124 -1.9407955 -8.36371 -7.9377546 -2.4813557 15.639616 -2.203308 2.6322477 -9.49524 11.596873 4.305278 13.640302 -1.6468444 18.99184 -5.169332 8.028479 -17.20575 2.27929 0.11683117 7.3883753 11.694931	1,2-didodecanoyl-sn-glycero-3-cytidine 5'-diphosphate is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as dodecanoyl. It has a role as a Mycoplasma genitalium metabolite. It derives from a dodecanoic acid.
135769217	-0.40675926 -0.089880764 -1.4723911 0.24982072 -1.5951085 0.3750372 0.16059539 -0.14080065 -1.264244 1.9411203 0.9041018 -1.3881772 0.8358419 -0.4814866 0.7048495 -0.11906901 0.25185776 -1.2457354 -2.3626902 1.1997648 -1.1587744 0.046294186 -0.58650637 -0.90382046 -1.1007777 -0.13866735 -0.51859856 0.44998252 -0.7242138 -1.8437574 -1.6690054 0.31473774 0.7000387 0.654211 0.06778386 0.13651933 -0.8174039 -0.047487468 1.0181563 0.70013404 -1.289357 -0.17441224 -0.9769412 1.5124575 -0.11327484 -0.10997307 1.304704 -1.7149848 -1.427228 -0.2994797 0.9962597 -0.25150266 0.7275312 0.27300313 1.9330971 0.48182684 -1.7450063 0.071278036 -0.30231652 0.45054513 1.1454476 -0.82404804 0.007595375 0.25868165 -0.22960967 0.8189957 0.68521136 0.04246071 -0.4692225 0.036186866 0.716694 0.43751666 -1.2837057 -0.123975046 -0.60919136 -0.6089301 -1.2837186 -0.270378 0.5490787 1.085379 -0.7242157 -1.5532323 -0.8678761 1.4529802 -0.46091577 -0.76012784 0.35544765 0.32505625 1.1870477 -0.075687505 0.011142876 0.1856448 -0.9570662 0.2946549 0.042737305 0.21166979 0.8871612 -1.6928713 0.48052207 0.4638222 0.6756182 0.35274085 -0.8503609 -0.47623438 1.357703 -0.33314258 0.54096293 0.14924373 -0.41889828 0.9867553 -1.3810637 1.1688592 -0.7291464 0.03505729 0.36728573 -0.060929 -0.24987033 -0.9456116 0.22285983 0.17499843 -0.047536165 -1.1331432 -0.69925976 -0.55732083 0.1874621 -0.13858873 0.51304233 1.8388896 0.41876775 0.6652665 0.34101123 -0.905439 -0.6993356 0.7654242 -0.5487386 -1.3961878 0.52664983 -1.4334846 0.91040885 -0.33731517 -0.6932307 0.5053558 0.47679406 0.7672254 2.5322063 -0.2760093 -1.0525168 1.5018932 -0.91792655 -0.11897868 0.5901023 -0.544125 -0.047981564 -0.40335804 0.2048945 0.2320625 0.5762589 0.5773204 0.03789884 -0.061794735 -0.57299954 0.17881559 -1.0171431 1.0123302 0.82187873 -1.6441966 2.0334907 0.6125428 -0.2093299 -0.24916987 -0.2395187 0.20397627 0.4978269 0.25409117 0.4646653 -0.016743092 1.5249147 0.58949834 0.08381879 -0.6519467 0.36181137 0.29680336 -0.2953059 -0.85519785 0.16920011 0.78970265 -1.2389723 0.059567884 0.43263423 0.39627802 1.8766919 1.3131584 0.577334 0.016936958 -1.7713547 0.71795094 0.74954635 -0.1130276 0.82713836 -0.73065996 -0.42395437 -1.5824435 1.2128088 0.79126483 0.75590736 -0.07848326 -0.31980166 -0.8643174 0.65610194 -0.0074546635 -0.8962177 1.2636814 1.0717539 0.3622705 1.2753261 0.6990915 -0.27327913 0.8529799 -0.05550483 0.66612554 0.7492493 -1.5130963 0.7271892 -0.0030512437 -2.2428079 0.50728035 0.7805853 -1.6481823 -0.51599765 -0.22051315 0.17171752 0.4669701 0.44817966 0.3758512 -0.3044051 0.1656737 -0.9445428 0.06429982 -0.03258498 -0.161449 0.96362954 -2.9194536 -0.30620354 0.4051117 -0.15054363 -0.15334107 1.4114805 -0.49024427 -0.30873823 1.1421185 0.22325146 0.75868416 1.1853073 1.0060333 -0.4295326 0.89873314 0.3536082 -1.5204397 0.044826016 -0.21842545 0.32936755 -0.2775957 -1.1520056 -0.69963324 -1.2008365 -0.39399722 -0.5368298 0.7521 1.3327549 0.63527846 -1.5800166 -0.23132786 0.46598732 1.8956193 0.8807942 -1.53754 0.8543872 0.6934441 0.20859244 -0.41387022 -0.95439154 -1.5318419 -1.1353364 0.025624469 2.0620449 -1.2343948 0.32297102 0.4139099 0.10775284 1.0764313 0.46403772 -1.0743763 0.7337778 -0.8494858 1.0868574 -0.20944722 0.3320036 1.4731582 1.0818881 -0.46539253	Hyponitrite(1-) is a nitrogen oxoanion. It is a conjugate base of a hyponitrous acid. It is a conjugate acid of a hyponitrite(2-).
86289287	-0.9173513 5.084789 -1.8333673 -2.977832 -0.0023201145 -6.9647985 -7.4172573 4.025721 -2.9742596 2.5285275 5.2624846 -5.79576 -0.6710354 7.2365685 4.076953 -3.0524879 3.2931428 0.607183 -7.862705 3.2033114 -4.555711 -2.9595547 -0.9982765 -4.6133027 1.197834 -1.0732082 -1.7079288 5.127368 -2.1840668 -4.106574 -2.1200812 -0.06090027 3.515953 1.1108243 0.075747445 3.8698068 1.4296007 1.9083453 -0.009131193 0.20791319 -1.5006763 2.05417 1.5633343 -5.042207 1.0322231 -1.9712912 7.303104 -3.800904 -1.156366 2.5502243 6.358497 -0.009543635 3.180095 3.6061423 -2.7422001 -0.53779584 -3.9122694 -6.4613194 -4.7955832 0.7907775 -0.69635326 -0.2310043 -2.2569852 -0.29934683 -1.2002821 3.2188902 -0.1786534 1.5557806 -1.7196939 3.4729626 0.42861918 0.7148557 -0.6962365 0.5146372 -1.9703494 -2.7677486 -4.1420927 7.427509 5.720404 6.9165297 2.0954466 -4.2234454 1.6459515 -0.36614597 -1.27992 -0.43185174 1.2992538 -1.9180118 6.7234087 -2.7682226 -1.7413634 -7.173517 -1.1748923 -0.3563749 1.0834938 0.5915626 0.12591459 -0.22158149 -5.497343 0.59354633 -4.090375 -5.389516 -4.809164 -2.581447 4.8152742 0.611782 1.2236841 -4.8386345 2.5100913 -0.8202174 -2.5621045 -2.8598619 -3.5238082 -1.6447692 7.0637794 -4.040997 2.5836954 -0.44614428 1.9227104 6.5227256 2.7497823 -1.5235862 -4.6023426 -1.1280525 7.6417446 -5.4910793 3.284283 4.980519 -0.49330235 0.30712238 4.6977034 1.3028362 -5.4643335 1.5132056 7.4085035 4.241662 -2.2784827 -6.401726 -0.76934165 5.9082093 -1.9295576 -0.9105308 -1.4093441 5.0596485 9.135696 -4.836947 -0.4544698 0.6121978 -5.1679845 0.30640054 9.635071 -4.7264876 -11.639392 1.6666069 -2.3485081 -0.43870357 3.3851418 -0.4669286 -0.01140843 -7.8692145 -0.5076688 -0.1683503 -2.8453066 -2.9874125 7.528369 -2.5641084 9.022396 2.9963107 -2.5453448 -3.4678564 -0.5213208 -0.9230314 6.036334 -2.0539298 2.3363163 -3.1362882 3.7025878 -0.4178525 -4.136745 1.0340174 6.4385324 -1.0860432 -6.623061 -2.736434 1.9130167 -0.039571986 -6.1134315 3.7873106 -1.8034894 -0.80100733 6.0150356 -2.921242 -0.3892172 -0.29946345 -6.3216953 -3.2249405 4.1634264 -0.42804414 -2.8319228 -1.4296247 0.33594278 -9.528441 0.653064 3.1626415 0.2521922 1.8904396 0.30507135 -2.023637 6.0334387 2.1509643 -1.6769514 7.4011517 1.5542463 1.5016382 5.1778393 1.0447621 -1.696155 3.3386626 -1.8686538 -3.5551836 1.9182888 -8.549536 -5.749487 -4.3447204 -5.4480395 0.81888056 8.9043255 -3.4897904 2.3790026 -4.7130556 1.5867124 8.40172 4.05755 -1.6982138 -3.8829343 -1.6904995 -3.471277 0.62902915 2.31647 -1.6111506 0.55272186 -6.8428855 -5.664183 0.8445754 -0.09484862 -3.2119489 4.3490143 0.59206927 -4.6883273 1.8869407 1.5646563 5.009149 4.3180633 -1.6584936 -4.1186366 -0.19071889 3.6862128 -3.810763 1.5474117 -7.7148705 -0.98321366 -3.5829039 -5.0091243 5.6141243 -7.133272 -0.84511167 -3.2863936 0.75475156 -0.2109981 5.3844814 3.3150055 -1.5732081 1.1813945 8.576159 10.458869 -2.6650074 4.1963515 4.8676705 0.063977435 -0.7316421 -7.2453656 -7.387535 -4.3660464 7.5189624 3.0928464 -3.7341213 3.6839643 -0.32046297 5.918064 1.3287312 1.0262893 2.3432863 6.206351 -2.3005314 3.0150208 -3.8693476 1.8486778 0.6348281 0.45883447 4.8600464	7-hydroxyisoflavone(1-) is an organic anion that is the major structure at pH 7.3 of 7-hydroxyisoflavone. It is a conjugate base of a 7-hydroxyisoflavone.
71768147	4.326501 11.667176 5.642891 -14.922091 5.159363 -20.385437 -6.489073 11.596288 -6.374603 8.726258 13.80699 -18.083952 -2.3828833 -2.2383492 1.2065561 -10.794691 -2.268969 7.8116355 -30.178574 4.623186 -15.875946 -14.033355 -4.0253644 -28.447363 -9.629828 15.884398 2.8275852 18.730692 -13.451678 -11.802556 2.4340556 -11.248318 -1.5014122 16.47542 20.52623 12.6729145 -12.795095 31.598207 -5.315961 12.7095 -8.56912 -17.859972 -0.7976717 -1.0493542 -20.981354 -0.66958976 -3.8710153 7.912929 -3.5832038 22.836569 17.270771 7.8051844 17.718933 12.092 14.506495 -12.690497 0.12230426 2.5935056 -0.8099427 -8.447044 -1.3559259 -24.467495 2.3396368 25.623796 8.603049 0.91525745 0.83500004 -1.1711978 6.2476645 -8.008559 0.27109092 -3.4459157 -11.310808 12.991106 -5.369121 -2.0202065 -10.603685 17.469536 3.2809498 6.2261853 -16.593786 -7.0863466 -0.33988404 15.825885 5.9047284 -2.1658518 8.087802 7.9449306 27.756367 -12.678574 5.6088953 12.372469 8.749812 -1.565454 1.22899 -3.6728497 8.491546 0.30954236 9.077593 15.667414 12.307427 10.280046 -16.115137 -0.5261509 -11.8049 11.694234 1.8662021 3.1235058 8.748115 18.961824 -16.436737 13.313532 -13.211816 -5.4146957 9.74007 -5.13632 -6.619302 10.479787 15.878903 24.795607 29.099377 9.163562 -19.535131 -4.311381 12.665725 -37.40161 21.385456 23.56499 -2.4805324 15.810541 22.68741 -13.19293 -10.635343 15.120428 21.156713 -4.5154386 13.9112625 2.3081262 31.11368 3.8345942 -17.608631 2.5430422 3.832889 10.835275 32.950935 -31.584032 -14.091356 28.830406 -21.068007 2.221923 11.711374 -0.7893554 -14.053929 5.587348 -11.033118 10.331079 17.529509 23.652233 36.266155 -2.4474342 -26.161163 5.782429 -15.404804 -13.345529 18.63494 1.5797998 23.146708 19.789944 -14.072299 14.0330925 12.571268 23.43633 0.5630273 -0.76548845 -6.974553 -0.36766374 34.04224 17.364513 -25.844776 -28.015347 -2.4115963 7.8982377 -14.503343 3.699051 15.448903 9.467348 -2.101947 -2.4056377 13.152253 18.410686 8.666962 28.467644 -4.374614 1.8003049 -1.1348834 4.5984874 3.7697206 14.174414 11.319162 3.0404608 -13.13448 -5.4668074 11.178221 13.474826 6.9531603 -15.128625 -0.45855445 0.99036115 1.2688717 5.637142 -8.924237 -3.4286945 6.437385 -19.94071 -1.5962653 2.080578 -14.178797 -4.903265 17.064566 -10.795868 -8.953913 11.022699 -10.870443 12.84942 -36.13364 -0.7744865 -13.95664 2.2994225 -10.36301 18.40009 -0.4310372 6.5063457 -9.143028 -7.166829 1.3897233 -0.14175636 27.31205 1.052342 -16.271702 -1.109197 -2.5810592 -9.233638 6.986042 -6.832445 10.848332 10.086323 6.964926 -10.03529 -9.4357605 15.281664 12.23834 0.7246657 -3.2114477 7.1639814 4.418873 -3.993172 12.479699 -21.003557 -16.497763 -7.5234013 1.7536101 -14.112582 0.39518854 -8.611525 11.943786 -4.3627753 4.780873 -8.984359 19.180134 -5.9271073 -10.032437 -8.492142 1.6421396 7.5981665 9.925106 28.019081 -7.427313 -10.7876625 19.692478 -6.7183957 -10.924683 -3.2641988 -6.458756 -1.6498939 25.60812 3.6906915 1.8537383 -3.1338015 19.98422 13.964478 20.760971 1.9004879 20.976826 -2.0580828 9.128121 -19.343714 8.777536 -2.0998614 13.453102 11.2040615	1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine(1-) is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as tetracosanoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine.
21158657	7.2728233 5.55263 -0.5950614 -3.904655 -4.8634334 -7.873072 -4.6116695 0.5143458 1.9939507 9.619815 6.3968863 -7.304813 -2.2111032 9.034839 0.47103068 0.5519664 9.192294 -3.4534922 -10.649344 6.529006 -9.345846 -9.893152 -9.677579 -3.080352 -10.476599 4.2130795 3.1007636 16.351273 -0.6163992 -7.190675 0.56662905 1.2417552 -1.6744139 7.3905325 12.991386 -0.3454814 -2.2413127 5.629838 -5.7459893 2.3259897 -7.4514856 0.1294297 10.277363 0.06934057 -3.0632842 -1.4488776 3.3729339 -0.9681711 -2.329478 6.843589 6.1946406 -4.5086584 6.9778957 -1.1731364 4.5063753 5.5713253 1.5349205 6.710847 -1.9156944 -0.15243128 6.6892285 -8.371862 -2.401544 11.382452 -4.3304505 -2.8054419 3.6064973 4.775831 3.5721483 -6.116699 -4.764002 4.129582 -7.498517 -0.48530942 3.097616 -6.438225 -4.2105584 8.341848 3.2472923 3.778403 -4.4982166 -3.6306293 -1.8796476 7.438265 3.183725 -7.999918 5.808758 -2.5848663 11.536497 -4.8097415 4.431241 -0.98535913 -3.00167 2.3321035 -3.650468 5.317315 -0.2531791 0.7347322 -3.5341704 -2.848527 2.692434 -8.028419 -9.779368 -0.16461226 5.588648 5.065035 -9.000167 -7.1536393 -6.112285 9.05339 -9.687752 2.0882165 5.687117 0.1632041 7.805981 -6.750686 -0.01376009 0.24991873 6.8650007 7.8362474 5.509963 2.396844 -5.443538 -3.1023571 5.9360404 -12.086088 10.639114 5.6214437 -6.397996 7.603039 4.5967007 1.442363 -10.840743 2.7117827 8.489295 1.9762511 7.12279 3.3994439 10.720969 7.3902664 -7.1132164 1.8194126 1.5160756 5.804802 2.5115418 -5.401781 -6.6925373 7.4342875 -5.7556763 1.3368118 -2.7256093 -0.8662939 -7.564534 1.3376085 4.9652267 -2.4840949 8.770664 5.4375167 8.108902 -3.270222 -10.565824 2.0825083 -7.3092027 -5.2546206 -11.560212 -4.299615 10.262403 3.3354986 -6.6570797 -1.972846 -1.1941415 4.864599 1.5766633 2.2312944 -2.9639893 -3.4219444 2.5383422 10.961787 -2.752993 0.38798583 -1.897467 6.421673 -7.511574 1.3789581 5.8017383 0.15343636 -0.2693242 -2.054785 3.6833715 4.7612224 8.427329 9.493009 4.8651853 -6.8411984 1.2921493 4.1139174 6.577237 2.1915133 3.1266863 3.8133614 3.2684436 2.1547246 7.423848 8.551998 5.3215084 4.931563 3.3233604 0.063927196 2.199778 6.974056 0.62555087 -2.5353868 -7.2036533 -6.4353495 1.4976441 3.2293782 0.46391043 -5.36213 -0.50802696 -0.11689252 4.4056883 -6.213094 -4.725277 2.36391 -0.8946269 -7.733811 -5.626383 1.5984122 -1.7192547 6.3147945 -0.22083244 -1.6414505 3.1088557 0.10232064 2.7998633 3.5146482 6.9012 0.16718145 -0.7867284 -8.042233 -5.713509 -1.1790788 -3.7432652 2.195526 -3.2773924 -0.6565703 -1.8403661 5.5128274 -2.8658216 -5.7237506 5.56154 1.0059566 -3.501922 4.5488744 0.7028993 8.7475195 6.6102285 -5.577439 -0.5748585 2.8914912 -5.5886292 0.7841002 -3.7482517 0.43005452 -3.895421 -2.4967735 1.9964125 -3.4029968 7.1647387 -1.6801227 -3.2666206 -1.3544565 -2.069495 5.4812202 10.107097 0.2137422 -0.27016264 -3.7672288 -2.5149517 -6.698115 -7.7797413 -3.925354 1.7227587 -0.5652673 1.9402168 -9.028833 -11.999 -3.6236546 10.756152 3.6783013 3.863819 -1.9698088 13.700518 -1.2186661 -4.3900313 -13.030598 0.82408303 -2.6630735 3.784286 5.0475187	Murideoxycholate is a bile acid anion that is the conjugate base of murideoxycholic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a murideoxycholic acid.
11149005	0.86465764 4.6176605 -0.43216276 -3.710882 -1.5321944 -5.969265 -4.519867 1.537045 -2.026494 3.2975435 7.394685 -3.3899918 3.0258691 3.4697876 2.442926 -1.9733214 1.9399266 0.51363266 -7.217962 2.0543492 -0.6837983 -2.7383995 -0.5806857 -5.143518 -1.867496 -2.8187253 1.1126058 7.7909994 -1.9936922 -3.7968876 0.2912187 -2.0117302 0.37167 1.4551265 3.4048412 2.7415898 1.5335038 3.2692327 1.7759639 0.10813234 -0.35145032 4.173331 0.70215356 -4.909711 -0.9071224 -1.6888252 3.3416107 -0.6157199 -0.42089087 2.286438 6.168274 -0.14062968 1.6699059 2.9980958 0.99735165 -1.984874 -2.320081 -2.189565 -1.5525428 -0.6608037 -1.0445366 0.1720161 -1.0694728 3.2729642 -2.0354362 3.221328 1.5407517 -2.4634888 2.286646 -0.52246076 1.7288198 2.1581151 -4.082248 1.7680578 -2.2551653 -1.0772016 -7.158043 4.9021287 4.091257 3.8982112 -1.4774747 -2.1487901 -0.32002574 1.2062652 0.38714176 -1.6866364 -0.50419736 -0.8770998 6.424145 -2.6210735 -1.2122473 -2.696229 1.358366 2.059278 -0.5895749 -0.95280087 3.7465138 -0.9517549 -2.0415492 -0.68804777 1.4591335 -2.6611948 -3.641663 -1.8736377 -1.4333149 1.7419596 -1.0333105 -5.416909 1.6886473 3.3108249 -1.6260725 -2.609312 -5.2260146 -2.340502 3.5700383 -1.2494916 1.1283183 3.9237547 1.1783986 4.274213 1.808275 -0.98879665 0.70558846 -1.4129486 4.7946324 -8.414096 4.927444 6.397893 -0.25509244 3.8123448 3.5857828 -0.058757693 -6.5802913 2.4409254 4.6258864 2.578741 -1.2054086 -1.5068967 5.147116 4.9727154 -1.8996036 0.07113167 -1.8034241 2.291426 6.965408 -9.709222 -1.2162592 2.7738447 -4.201275 0.64987046 2.6867476 -1.6039562 -7.764187 1.7727439 0.98914635 0.42653057 1.9245844 2.1954198 5.4123626 -4.814313 -5.3371572 1.0488459 -1.1885532 -3.8132782 3.8380296 -1.168525 6.160011 6.0849586 -5.4182816 0.27634713 2.4836926 4.427027 2.3895857 2.3968794 -0.174361 -2.1162887 5.6671085 2.4255354 -4.503869 -1.4873495 3.397098 -0.27425644 -6.1324215 -0.74892044 1.0328503 0.30998152 -5.2667875 1.3109889 -1.9473072 -0.07235963 4.438511 2.2935793 2.2905738 -0.93234277 0.28082502 -0.5541954 5.73252 1.1546909 0.63545364 1.4229798 -1.2781823 -3.7522273 0.78388315 3.1419823 0.7123141 -0.21367525 0.97161233 -0.69764775 4.143569 1.926322 -2.0353425 2.2068987 2.203029 -2.3152604 3.1841416 2.053456 -1.1822668 -0.55653566 2.6809335 0.14267845 0.78387463 0.05155 -6.9550223 0.3915999 -5.216498 2.1663444 1.8497454 1.0314906 -0.059025466 0.42689812 2.9455502 6.433008 0.17656201 -3.5563483 -1.1107626 1.0728067 0.33919454 -1.1103965 -3.1526105 -2.4086788 0.25254548 0.42014986 0.174912 -1.1518912 -0.5515341 -0.57304263 1.240854 1.6299406 -2.9082594 2.2337966 1.102225 3.2106776 1.0517899 -0.8383488 -2.1408231 -1.1328892 2.2702096 -2.3368647 -0.2571113 -2.969681 0.3325644 -3.6190412 -3.1510117 -1.2286923 -3.9946084 1.3688635 -0.8838093 1.0350561 1.8142853 0.17484047 -0.16042128 -2.4076545 1.5578429 5.8339767 4.0579042 -0.3453681 0.44701004 2.0296342 1.9714346 0.46908948 -6.59832 -2.151167 -3.5249958 3.3779426 2.2855947 -0.9377625 3.815716 -1.7918859 3.9081564 2.4238393 3.4731803 1.5053123 5.05688 -1.3591145 2.1018004 -4.6080074 0.07897353 0.36857247 1.5373974 3.4558525	4-hydroxy cinnamyl alcohol diacetate is an acetate ester that is a diester obtained by the formal condensation of the two hydroxy groups of trans-p-coumaryl alcohol with two molecules of acetic acid respectively. It derives from a trans-p-coumaryl alcohol.
46173085	0.90615165 1.9112366 -0.07424327 -0.9976709 -1.6540828 -3.1699157 -0.62573093 0.44443876 -0.9945807 1.8962629 3.3057046 -1.9116137 1.9740305 -0.023485035 0.89659154 -1.4525623 1.3030809 -0.39788926 -3.960286 2.338386 -0.7794446 -1.6335716 -0.72564185 -2.3680618 -2.1333067 0.645979 1.3749707 3.9487934 -1.5070008 -2.3416867 -1.5396786 -1.0064087 -0.09282853 2.1624615 3.3610506 1.0360861 -0.063757285 1.395528 1.3250127 1.3419781 -0.23882964 0.7047982 -0.17172071 -0.88309264 -1.6114178 0.1148971 -0.34975103 -0.32553858 -1.1977445 0.44318908 1.8457304 0.20232382 -0.18442795 0.6129395 0.9688212 0.28656304 -1.0324926 0.44273278 0.2949515 -0.99060017 -0.12031147 -0.43102387 0.059880286 1.6773779 -1.5884374 1.0689058 0.9457436 0.9230664 1.4727963 -1.3250241 1.7544801 1.707563 -2.9819164 0.30728313 -1.2856681 -0.44469464 -3.433909 1.9918883 0.69467807 2.7552164 -1.8388951 -1.4211403 -0.5703534 2.0867593 1.0785275 -1.1878638 -1.766565 0.2413879 1.5163465 -0.62099504 -0.45378616 -0.27767128 0.6114982 1.2645181 -0.7322211 -0.78576934 1.1722105 -1.6649134 -0.9642301 -0.18512648 1.7407689 -0.2792485 -1.2461338 -0.7759895 -0.09361966 0.48897922 0.003693074 -1.2202367 0.532746 1.2861463 -0.88819146 -0.29680803 -2.420172 -0.72527105 1.0860523 0.51458436 -0.81116813 1.3312403 0.8449193 1.5753887 1.2966509 -0.8913004 0.13833527 -0.6918379 0.5600612 -3.1404045 2.3170643 2.1534674 -1.4064565 1.191963 1.1177851 -1.5238075 -1.9357642 1.3695196 1.5207484 -0.49490595 0.00015143678 -0.28733492 2.5998983 1.218936 0.2702343 0.40613526 0.33204028 1.1191707 2.6842384 -3.1245027 -1.6152874 2.0819364 -0.41732797 -0.2608743 0.17303717 -0.019538656 -1.1267737 0.27544338 0.16550907 1.2047572 0.337806 1.6245878 2.1523652 -1.2573223 -2.3932242 0.9689364 0.6317842 -0.69631344 1.081794 -1.1822733 2.9189968 2.7426152 -1.5675918 -0.02583671 -0.41763783 2.5179868 0.3212262 1.2459141 0.020086018 0.20421326 2.6640213 1.1895449 -0.7506068 -0.8732736 0.7283588 -1.0834908 -2.7755134 -0.80955917 0.6398755 0.6261885 -2.4418356 -0.11511998 0.2546499 0.61355495 2.0541573 2.1086287 1.7929296 -0.42186037 0.29551917 2.1702223 3.5122 -0.0006579459 1.369693 0.34718338 -1.1804705 -0.4429048 1.1958824 1.0616128 0.58380705 -1.2341313 0.6547934 -0.9969449 1.1637397 -0.008547962 -0.18753783 0.9217634 0.92873365 -1.6053547 1.6083925 -0.0676481 -0.66090333 -0.4923761 1.4768971 0.49852186 0.47069594 1.4162277 -1.4377567 1.3788248 -2.5095816 0.9857886 -1.4398999 0.6217308 -0.54994446 1.3039109 1.5208371 2.153325 -0.34509873 -0.9019326 -0.22887355 -0.25659165 1.3307211 -1.3770298 -2.1897233 -1.8729621 -0.019324034 -0.1424675 -0.3543663 -0.41936433 -0.5847007 -0.053262383 -0.9992134 -0.3544955 -1.0243192 0.67795956 1.6196507 0.9301055 -0.49339324 1.091677 0.2819035 0.5331192 1.3859973 -1.0621028 -0.04881858 -0.7048024 -0.02343052 -1.5765132 -0.9429474 -0.85066223 0.14580496 0.5114882 2.623399 0.79476976 1.0835122 -0.96946704 -1.5068399 -0.13438047 0.7415439 1.4297802 0.13363901 0.64423287 0.032961503 0.6725081 0.15002021 -0.7971077 -2.013671 1.0591037 -1.0492766 0.29839844 0.6034516 -0.015484929 0.12306869 0.1867798 0.78197896 0.7256936 1.2755553 -0.6863773 0.53286356 -0.30977255 0.08199385 -0.83668435 0.5702245 0.42208892 1.3259466 0.92905104	(Z)-3-aminoperacrylic acid is the peracid of (Z)-3-aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and an enamine. It derives from an acrylic acid.
86289670	-2.2049677 10.407322 5.6191673 -0.29722512 2.9044495 -24.962706 1.1874456 0.0472039 14.915971 5.0378613 -1.7148952 -7.229135 -13.370325 9.870505 5.6533885 -3.3290572 6.5497026 -9.743821 -31.59557 14.258248 -7.2753143 -17.65744 -14.081589 -7.218961 -12.154545 3.6732209 1.5131916 7.652877 1.6582904 -6.8564167 2.7662654 -1.7517685 4.0176163 11.077332 22.451565 -0.57397956 -6.9479775 13.702303 2.0729897 -0.17566913 -14.619612 2.7990682 -3.0667653 1.8731306 -4.553683 0.6563245 -1.5699866 9.292964 -0.70701504 26.684336 7.696699 -3.8289201 11.94232 0.31011364 17.525808 0.18995354 -3.9449668 10.421328 -4.4431357 -3.9332902 3.1894534 -9.299721 1.8520619 7.3969464 -6.3738174 -1.0944575 4.2419314 4.971585 -2.0617757 -9.227196 0.8475073 6.7384343 -10.690963 6.291942 0.2924681 -7.721729 -19.735775 15.819099 -2.116743 3.5322669 -10.52048 -8.851373 -5.9522743 3.6501317 6.272172 -1.8107736 11.975836 4.171864 11.061874 -5.2926807 -1.228843 -0.70405895 -1.2874094 2.1481326 -1.9778477 -7.6618 9.493822 3.8327258 0.7904589 -2.8037093 11.771747 0.43155855 -16.244814 -0.47055218 11.356213 5.9222417 0.88462067 2.498815 2.803421 5.7963047 -9.200579 7.8980355 5.4802237 -3.3189664 19.091341 -12.189517 -5.901109 5.333964 12.910936 10.34996 13.0880165 4.730831 -17.014898 -3.8612459 6.1457515 -25.758926 19.530573 9.856483 -15.430951 10.260114 0.8995801 2.9813826 -12.928516 19.723825 27.139423 6.663093 7.323331 -3.447442 18.809969 16.824469 -11.73711 1.031743 5.582682 5.182314 28.264536 -9.347548 -11.391026 21.64119 -17.530867 4.295651 13.44883 5.7627635 -10.626712 4.1301966 -2.2224252 9.935082 23.959608 13.433818 24.669737 -5.422683 -22.228806 1.1713006 -10.792966 -1.3921777 8.388446 -3.2251143 36.34815 8.797379 -11.572412 0.5912688 10.331764 13.850875 10.11673 -5.1864605 -3.5840478 0.88803244 16.205618 14.34326 -4.984048 -3.4958167 -13.4732485 2.9179544 -12.499212 -1.2054241 3.1356726 -4.063082 5.7038274 -11.031974 4.149889 -1.3445779 9.173765 7.9334803 1.959339 8.466209 -0.22884935 10.24011 1.1431297 2.1418855 2.9814622 2.5107243 0.8848196 -1.9486586 7.763334 16.855875 7.4251065 -2.0744894 -5.2502007 1.1131561 -1.4405574 10.822474 1.8741491 -3.254343 -10.355409 -6.717903 -6.9893136 10.4223995 -3.0212753 0.62556857 6.045383 -8.561477 -3.3234572 -2.716052 0.4416216 12.141186 -6.363393 -13.301505 -13.109167 2.4842167 6.466891 4.8947277 0.49095172 3.5465398 3.6175306 2.5456853 -3.5049505 2.041545 16.32727 -0.3004073 -16.846321 -7.1987734 -4.5030665 -2.9434948 -0.41323146 -1.7392733 12.04059 3.194162 1.5590106 -8.921768 -2.2749727 -1.8093553 4.4254136 3.8658664 -7.895214 6.947536 9.586365 10.351771 0.031445086 -20.811338 -8.840946 4.235001 -9.07342 -8.32531 3.8443007 -1.4805657 4.644289 -6.474464 10.028533 5.5857654 11.303841 -2.1552727 -0.077881455 2.2289686 1.356896 -0.030973777 20.385384 19.532825 -1.3233339 -9.866699 8.485217 7.744843 2.3846946 -6.2059283 1.2379417 -1.5158223 13.8275585 -11.618437 -7.2038097 -5.4628386 15.223857 4.4006524 4.955481 -6.0780106 22.148218 -1.4708148 7.0603323 -17.878204 -2.4638038 -4.572194 9.832848 5.4692945	Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-O[CH2]2NH2 is a glycoside that consists of the linear trisaccharide beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp having a 2-aminoethoxy moiety at the reducing-end anomeric centre. It derives from an ethanolamine and a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp.
24836820	2.7494705 4.4319134 0.7949733 -6.127062 0.056252062 -4.5703454 -2.6562045 5.842916 -4.4592347 4.1736937 5.9132767 -7.5297203 2.1633723 -2.7229993 -1.0590472 -4.9393597 -0.5999623 3.546109 -8.217752 -0.076073125 -5.1430426 -4.55091 -0.70876956 -11.127584 -3.3790843 4.99252 0.52723116 7.5159726 -5.620589 -5.927556 -1.3999 -4.5064564 0.85835516 5.6582265 5.398166 5.5883017 -3.746114 11.58921 -0.65597945 6.9418583 -2.5474405 -7.274605 0.028408691 -1.7545455 -8.708495 1.5923702 -0.55067027 1.743034 -2.5353212 4.1502423 6.9545264 1.7944062 5.594852 6.944028 3.8880935 -5.2190895 1.1975367 -1.9777462 -0.30946267 -2.4592524 0.29156703 -8.539885 0.90635157 9.492887 3.66524 1.7774024 1.08236 -0.5992311 4.043797 -1.668705 1.0181402 -1.3342534 -4.059417 4.2669096 -2.4549332 -1.6236287 -1.1097981 4.327738 3.3114052 -0.036184803 -5.618161 -3.7025661 -0.79264873 5.882674 2.4465737 -1.815756 0.8276938 2.8644292 8.759362 -3.3949802 1.7141266 5.95738 4.9909697 -0.018579245 -0.13697708 -0.47236216 3.0444634 -2.0879872 3.2396097 5.0219865 3.4791682 3.4705377 -4.785741 -1.7617216 -7.7024913 4.397426 1.2508435 -0.049018763 4.0638065 6.3307137 -5.182077 4.5600557 -6.791972 -1.0543709 -0.50164497 -0.7546421 -2.645994 2.8665 4.582652 8.752206 9.480052 2.30399 -4.9355636 -2.4662204 3.319916 -11.161881 6.2802505 8.937875 0.2363055 4.678034 7.835373 -7.258246 -4.4854636 3.930584 5.082931 -1.3820835 4.2925563 0.5230006 13.315506 0.48888546 -4.1234603 1.4342725 -0.037628844 5.55302 9.75041 -13.001917 -4.633701 10.067711 -6.7266927 1.571175 1.7005908 -1.1370705 -6.9922595 1.6220005 -2.6290362 2.867662 5.979094 8.741314 11.668045 -0.48551583 -10.564852 2.5226996 -5.0973287 -5.272107 5.7773175 -1.408882 6.045752 8.984187 -5.746325 4.442261 4.344472 7.2625813 -0.017565995 0.32301548 -0.93771297 -0.4939034 13.46267 5.4189496 -9.506109 -9.035873 1.7086931 0.39017504 -5.6484013 0.7851064 6.405123 4.867003 -4.1536355 1.480419 3.8060718 7.005424 3.3607984 11.845184 -2.0142555 -1.6074477 -2.9892514 1.3209333 2.9447923 5.096574 4.0689154 1.1173934 -7.236267 -1.2975702 4.078035 4.628611 0.11925341 -6.5806375 1.8179061 -0.51927334 1.2250228 2.3373256 -4.521325 1.6266279 3.9377234 -7.1235304 3.1985765 -3.2696967 -5.649807 -2.4106636 7.021544 -2.3163707 -2.0374923 5.4281297 -5.863735 4.132201 -14.48724 1.9322379 -1.1464667 -0.4708494 -4.498769 3.9288232 0.16138178 2.56327 -4.084266 -3.12535 1.4066182 1.2783403 7.247486 0.7727167 -2.7431831 0.4009366 -0.092730775 -3.351789 0.7300322 -0.9615623 1.9094001 1.3280256 3.986855 -1.2108477 -5.189483 6.464232 5.1701064 0.31331736 0.32358798 0.97214746 -0.35950547 -3.267071 6.8205733 -7.0565267 -4.9123034 -6.1157537 2.088117 -6.0687766 -1.0057014 -2.5119557 2.96534 0.24660876 1.5473928 -4.5391173 6.980371 -1.9603522 -4.2748594 -2.0125408 4.3455462 4.4996514 2.0065691 7.430293 -1.6109726 -2.7255979 4.906124 -3.9311788 -6.7297597 0.45602465 -2.8556602 -2.3340662 7.710665 1.9255553 0.84034437 -1.0959526 5.9900603 5.0852213 9.8173485 2.319552 5.050725 -1.1458174 4.259908 -5.3921323 4.6251035 0.03310249 4.846427 4.4181137	(9E)-10-nitrooctadecenoic acid is a nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 10. It has a role as a human metabolite. It is a long-chain fatty acid, a nitro fatty acid and a monounsaturated fatty acid. It derives from an elaidic acid.
81610002	-2.6587248 1.7975578 0.64037013 -1.6742173 -1.7240416 -2.7642398 -1.5122021 1.0739615 -3.393571 4.961041 5.0233855 -4.1795173 1.7083515 5.566221 3.9755695 -2.1401684 3.824719 -0.31270605 -8.730084 3.9167404 -3.9316792 -2.371659 -0.9836577 -7.0038667 -2.64272 0.7286605 -0.4817528 6.8576097 -1.5234109 -4.1752357 0.9401705 -0.5036787 1.5912983 5.225938 3.0005627 3.1027207 0.5006594 4.085557 0.49621502 0.22561194 -2.0059288 -0.15440215 1.5647831 -3.9857328 -1.3489075 -1.7208507 5.234497 -2.3044052 -0.33532703 4.2610927 4.130123 -0.87290967 4.2620387 1.2696292 1.0791368 2.1170778 -0.81198204 -2.2290013 -2.4334216 -2.194885 -2.0456245 -1.7191024 0.3424134 5.2134776 -0.29196995 -0.7358434 0.4536706 -2.0861902 0.02119115 0.719561 -1.3111582 2.3767388 -2.9900434 3.1526341 -1.4409934 -0.32980743 -2.2240343 4.718816 3.1306863 2.5923452 -0.22863506 -1.1283231 0.9913567 0.49052995 1.9345089 -0.73079866 2.9424458 0.07264277 6.757245 -1.4460193 -0.49560338 -2.8356383 1.0422246 -0.320068 1.7558608 0.68161964 1.3948629 1.0845495 -0.53843075 1.1284747 0.73371387 -1.1375672 -2.2303054 -1.1422637 1.0509138 2.401873 0.47272056 -0.4832023 1.8323705 4.8205104 -4.485823 -2.196275 -5.6575713 -4.519867 2.52108 -1.098571 1.3230247 1.5202943 -0.86644447 3.6838198 1.6589692 0.7767197 -3.7694387 -0.07471612 3.0010886 -7.392908 4.387559 5.092702 -0.40957645 4.4121637 5.0371494 -1.7563719 -6.417607 3.024533 3.949428 2.334776 -0.2656489 -0.7555589 5.260302 1.2484412 -6.376102 1.4498433 1.4957123 2.7967656 8.421757 -7.3621826 -2.334268 3.6745706 -5.57316 3.4417496 5.136022 -4.3786783 -7.061543 3.4096181 -2.9670734 1.3819885 3.2082207 2.1212745 4.6584578 -4.028006 -2.30108 -0.13884133 -4.510229 -1.6139839 3.4322464 -0.8676111 9.487247 6.201249 -2.7359998 0.61730903 2.9019172 2.2123961 3.1946144 0.094773136 2.4644608 -4.056205 5.8631234 2.4478538 -6.730598 -1.1242231 3.8969183 -1.158413 -3.2583392 0.25792933 2.705752 -0.5355669 -3.2668707 3.069852 -0.82978344 -0.04007038 3.9902692 0.738853 0.18435068 -0.55677664 0.83963686 1.188507 1.8520701 -0.7014018 1.427659 1.3177724 0.8269004 -4.5942435 2.8336048 2.0448418 0.33196822 -1.1510928 -1.6370829 -0.55790406 1.6858995 2.1621037 -0.30971816 4.8294907 2.655124 -0.99986523 3.765765 2.5134292 -3.645155 5.4583664 2.3677847 -0.24435578 2.4105127 -5.8089967 -3.659588 0.87874645 -6.845105 -1.4877377 2.9181943 0.500406 0.7899241 -0.87657267 2.0895538 6.356373 -0.347512 -1.8277999 -1.0381142 1.2505883 -0.74365 0.46134636 -1.3085419 -0.6936471 0.83521795 -1.5110817 0.27352715 -1.2269288 -0.59347904 0.13467015 1.7956874 -0.98105246 -4.3679085 2.4474788 1.7743036 3.923467 4.9049587 2.274618 -2.0071723 -1.4066658 1.8665351 -5.200044 -0.9332632 -2.8657317 -1.5424151 -1.478728 -3.3459587 0.42626923 -1.5114768 -1.4053159 1.7926702 0.3097584 3.1458437 1.9706467 -0.79429424 -0.9999216 0.007636912 3.782006 8.651966 -2.0984251 -0.24855967 3.407757 2.1490602 -0.98131967 -6.0029635 -4.8315496 -6.385864 3.3875892 5.306495 -2.2927854 2.0249684 -0.20155245 5.1932497 2.5521073 3.054174 -0.007992847 7.1281075 -2.607034 1.75241 -5.138942 1.4786606 3.35233 3.9948978 2.4252748	2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol is a tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by a methyl group and a 2,2-bis(hydroxymethyl)propyl group. Obtained from 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine by hydrolysis of the oxetane moiety using human liver microsomes. It is a diol, a tertiary amino compound and an aromatic ether. It derives from a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. It is a conjugate base of a 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol(1+).
71768087	10.34621 26.194836 -6.0266356 1.7306871 5.0140085 -29.573053 -5.9080596 17.614912 15.823998 10.357236 13.152319 -18.28923 -3.9803286 27.318544 2.085386 -3.9878314 11.176417 0.98399484 -41.349167 21.248465 -12.812035 -17.59994 -21.306723 -7.650213 -16.866287 0.54089916 -4.196791 18.990887 -3.6658826 -16.736809 -0.14060614 3.832288 6.2567883 13.708742 23.581423 2.6643095 4.6016617 12.721022 -2.8365936 -11.244575 -9.43153 13.496124 0.5696072 -7.164542 -17.208529 -0.9271351 7.5795107 0.56262755 1.4345487 7.3546734 18.882029 -8.670101 8.780202 10.16832 13.661261 -8.2083 -6.9082694 -8.357074 -15.797011 -8.0246725 6.6177654 -5.5296683 7.870723 17.520496 -10.957901 -1.1110932 1.59423 9.2945385 7.9476876 -1.9180907 2.8194118 7.078331 -20.324411 8.822256 -0.6761364 1.0026705 -22.529156 19.947973 8.605137 9.797568 -7.3149524 -16.571669 4.9671664 6.5733356 -7.0790815 -3.669453 19.349676 6.3754325 17.494408 -15.924288 -5.626251 -5.035166 6.026927 2.5037067 -10.303164 1.9760275 15.228495 -6.5683117 2.3779168 -4.748346 3.8760734 1.1722633 -23.300425 -4.1162014 11.737898 -0.91751784 8.179834 -8.697356 2.7411425 20.809694 -15.316715 -5.0936375 -4.1350565 -2.8935385 24.830841 -7.1345453 0.016251072 -1.7373855 18.22605 11.209683 18.022875 -3.1771235 -34.029366 -3.970318 17.108604 -22.780502 31.675653 15.210976 -4.572404 20.856295 10.434624 6.411201 -25.932352 22.193972 37.46492 2.452613 18.778452 3.4500544 18.467352 24.940907 4.473214 -4.3508463 1.5215375 11.015304 35.072205 -7.8726807 -8.664064 32.903515 -21.713913 5.3865924 22.656403 2.3026912 -34.17305 -3.980935 -6.390801 11.384945 27.093592 21.1612 19.50005 -15.014996 -16.145174 -6.110226 -34.54856 -5.0059166 3.5986032 -16.28089 43.418976 12.464327 -16.364536 -6.486448 10.905515 2.713948 19.453966 -8.877859 1.8187056 -5.704149 23.765347 8.070793 9.944402 12.4627695 -3.9346533 1.7103139 -6.920573 -4.599776 15.241869 -5.042573 1.3848642 -8.839043 3.07936 -9.11209 18.732166 4.096318 3.12192 -3.179755 -7.5336633 14.7999935 0.47691005 -8.476036 -8.978434 1.4119642 -4.887237 -14.054871 11.109566 14.940324 15.099473 8.778676 3.2944322 -12.873308 11.374027 13.877145 8.552634 6.019332 -5.913477 11.915329 -2.6241808 13.006517 2.8032799 10.895428 4.8071623 -10.268421 -7.0119834 -27.615114 -8.762378 5.464159 -14.803464 -16.77035 -10.733946 -7.8494325 5.6650276 -9.428589 5.488035 13.024321 1.9602423 5.043841 -9.655558 0.6019142 18.446766 -1.3518405 -4.625789 -9.552723 4.32731 -13.533307 -10.655776 -1.0819399 8.410608 -5.3250957 4.2012243 -8.991017 -2.0799356 -3.3170855 11.705815 11.240579 5.3175454 0.9628578 1.7725337 17.387295 -1.6631869 -26.785084 -8.975326 -2.559048 -7.4706473 -3.6616728 -8.273104 5.2439437 0.64480245 -9.288118 4.660243 0.32433578 1.1807843 1.2170398 3.38029 9.3084545 10.2411 -10.23383 27.160597 10.282717 7.420533 -17.54817 -0.44766983 3.966504 6.910329 -17.585167 -8.442453 3.4610295 6.951235 -21.207851 -2.6768777 -11.244623 8.270446 -4.300447 -0.8534241 -13.124507 26.770884 -8.470644 2.2762945 -16.931734 -7.7007895 2.9823856 1.5006497 10.075975	Poly[d(TCC)] is a single-stranded DNA polynucleotide consisting of a repeating sequence of one thymidine residue and two deoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages.
11562436	0.32021937 8.962962 -4.3921666 -2.6273043 -2.5879183 -9.757799 -9.564005 0.79450965 1.2402952 11.156113 9.183671 -8.263636 -1.5296173 16.045906 9.092625 0.006746426 12.511206 -1.824749 -17.919321 7.9308076 -6.579897 -14.36397 -8.253427 -0.90379214 -5.7787476 3.2109427 -3.6135406 14.685205 -0.21920542 -12.390618 2.463711 -0.8361188 0.6187264 10.016974 10.736773 1.0609448 -0.7618159 9.11986 -4.4954123 -1.3788892 -7.6244364 5.7432733 14.797382 -6.2803273 -1.3820282 -3.1971285 5.861084 -4.7119904 -4.4373603 6.032996 10.026713 -8.565917 9.486357 0.97402817 1.551382 8.659215 -5.6982975 5.001464 -5.6857805 -1.0355498 6.0585175 -5.6701946 -3.987323 14.948746 -6.5125117 -3.2516367 1.3967935 3.3582215 -1.1763034 -3.2495322 -5.6435328 2.1010063 -8.203313 0.27508795 3.371471 -1.9453781 -3.858443 13.685848 9.186052 9.998244 -0.0023350865 -2.1693103 1.9717381 6.466006 0.6779628 -3.8390186 7.0219736 -5.474841 13.799748 -5.508945 1.3272347 -3.9348571 -6.094847 0.6909461 -3.0291977 5.425605 -1.0965197 4.4954977 -7.6845055 -4.03388 -2.4420347 -11.998737 -9.545864 -0.19971836 10.48072 5.856538 -2.582388 -11.219763 -3.6685631 6.79086 -11.180793 1.9465605 0.24224989 -5.349543 15.010228 -6.3208604 2.0241942 0.9986687 5.620817 10.949982 4.7628503 1.4460517 -8.684659 -1.9733105 15.1992035 -16.103928 12.019402 8.564914 -3.6698174 8.681218 4.695259 4.015032 -15.546812 3.6955783 17.658442 7.4083295 3.1700723 -4.537506 8.372821 11.55965 -5.5574603 0.41582653 0.4705519 4.251673 7.0841317 -7.8920484 -6.4448256 3.7352407 -10.469788 0.08095521 4.8405356 -5.008453 -15.828033 5.0114336 1.1942065 -3.2400236 7.772868 1.6554524 6.1086054 -9.969892 -2.8508744 1.3350757 -10.277947 -2.2400167 -3.585312 -3.2748919 17.773859 5.5956674 -9.511616 -6.058013 2.1069477 3.186551 6.5869975 -0.11538392 1.1344304 -6.148948 2.172235 4.7124324 -6.1199865 4.994819 -1.6391195 2.182418 -12.624859 -1.9093693 7.3826714 -1.9909161 -10.507669 5.913501 -2.237184 -0.6555816 13.486721 1.5140169 2.4623046 -2.401008 1.6651496 -1.3331405 9.823977 -2.2437294 0.115373805 2.373169 6.395289 -7.8460145 4.420176 8.320856 4.5957346 6.514739 6.364692 -2.0208104 7.725244 8.702181 1.1830996 6.1940475 -1.5010104 -4.4134593 6.473304 3.9699721 -1.1584961 3.1119106 -1.586893 -0.10477851 5.165219 -14.397344 -7.380872 -1.8477252 -4.0042777 -9.391699 2.1892648 -0.6245804 5.3137403 0.25367624 1.4102226 7.493804 6.93641 -4.398939 -0.9740381 5.290953 -1.1022842 0.56862926 -1.8595549 -9.87698 -4.377057 -3.6707861 -9.651404 2.2492576 -5.72007 -4.0673494 2.7493463 4.6490035 -7.115824 -5.2420397 4.6387324 3.7626476 -0.10298613 3.5281744 -1.5362912 7.3112864 6.747986 -6.196506 2.098774 -3.2256806 -8.066294 0.17996866 -7.468142 4.528869 -8.096144 -5.1775227 1.9487555 -1.3211533 5.090262 3.481803 2.6988902 -2.4776125 -3.3068483 15.962214 14.78904 -4.3927817 0.78019905 7.8389473 -1.0378203 -5.2680297 -14.41105 -9.899142 -3.3671808 9.541392 3.3055365 -9.669889 -5.38302 -1.3979201 10.44224 4.506597 4.043555 -2.48565 17.601826 2.6791341 -3.4303813 -14.5858135 5.817363 -2.3075757 5.709418 7.529827	Cortistatin D is a member of the class of cortistatins that is cortistatin C in which the hydrogen at position 17 has been replaced by a hydroxy group. It is a member of cortistatins, a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a cortistatin C.
15330	-1.7478366 5.744765 -1.603618 -3.8803296 -1.2054214 -5.573508 -5.3233285 3.3975184 -8.345456 5.670567 6.2235413 -4.8086967 2.4556797 4.0572715 4.130323 -3.015717 2.9184792 -0.26850128 -10.064411 4.3206563 -6.27426 -1.3223733 0.65606403 -7.2533746 -1.8398099 -1.1702366 -1.3928086 8.271325 -1.0074438 -8.600556 -0.83651924 -1.8336526 -1.0539873 4.7880993 2.4858735 4.8672104 3.253756 4.7846217 -0.6054815 1.5080194 -3.910903 1.9092221 3.832248 -5.497803 -5.4057183 -2.7775855 7.267562 -3.8003495 -0.6101055 3.4580154 8.353943 -0.41433093 4.563597 1.4874206 -1.0872438 -0.6336837 0.15226856 -5.419406 -5.674038 -1.2549478 -1.9520152 -1.9566098 2.2381055 7.7922034 -1.2921531 4.3570504 -1.2193397 -2.8367462 0.0304178 1.7836149 -3.1367922 4.782494 -5.7408333 3.2089322 -2.064268 -0.44251096 -2.6245084 5.400421 4.3311405 6.1206036 0.9633013 0.002759412 1.9253775 1.9654776 -0.4765864 -2.3767493 5.4720283 -1.6764455 8.877881 -0.7597901 -0.86644655 -5.158201 -0.30087122 1.4646609 0.7544986 2.6489449 -1.0217311 0.6404951 -3.1582606 -0.5372026 -1.7727627 -2.607357 -1.8602582 -2.298865 -0.45590913 2.185772 -0.13992348 -4.2175384 0.5030415 3.514225 -3.8822632 -6.1769295 -8.82945 -4.2098856 3.2030969 -1.5465757 3.7351336 4.696831 -1.2317475 4.3138113 1.5480362 -0.037490882 -3.9087455 -0.002700027 6.9701586 -10.07997 5.251709 8.271134 2.850466 2.6990328 9.697614 -1.6459931 -10.323566 4.8340607 3.806323 3.3874562 -2.7060156 -4.1376 2.596244 1.3095292 -5.3679295 1.4576471 -1.5575335 3.4850464 10.643763 -9.797669 -0.087190606 1.8838474 -6.8825774 3.355731 7.890878 -8.094287 -12.138968 4.5379143 -1.9338893 -1.4637276 1.3040491 0.5919566 4.1380663 -7.7035174 -2.4840574 -0.5087466 -6.5679636 -3.6951792 2.3706489 -1.6043229 12.555049 7.3647766 -4.074294 -0.89716023 1.0530534 1.8554844 5.615721 3.184302 4.2545 -6.8670373 7.369377 2.240361 -11.206635 -4.0269823 9.124693 0.037985653 -4.9916778 0.889432 4.7994523 1.5028169 -8.324583 6.077844 -3.6244586 1.3289455 7.1094656 0.3433168 0.3013314 -3.6622672 -1.0360873 -3.4310133 4.7870526 1.5711104 -0.60374767 2.0698826 0.7283889 -8.614475 2.323604 2.3102496 0.84124845 -0.37050766 1.8916647 -1.3207632 4.379868 3.8983717 -0.8969017 6.147899 3.7350872 0.4294005 5.3389354 2.7467167 -5.230465 4.357045 1.4254928 -1.5170982 2.1877704 -7.222038 -6.0757623 -2.2050235 -10.695642 1.0558326 4.9475083 0.6366647 -1.0563475 -1.0940223 4.721895 10.025934 1.0126776 -2.8421204 -0.4671032 2.1430204 -2.2332654 -0.86544585 -0.72407955 -1.7373309 -0.09487671 -1.2727752 -0.1864286 -0.14273563 -2.3997524 -2.0377934 2.1164002 -0.54151726 -7.313697 3.1188416 2.9187279 6.186671 4.6981845 -0.7540694 -3.831199 -0.48282322 4.445015 -4.215732 0.18056008 -4.6823273 -0.11661124 -0.086997926 -6.3363633 0.19668949 -3.4001703 -0.86245704 -1.6569026 -0.44414046 2.907078 5.2551875 0.12693182 -3.99797 1.5716664 7.785376 11.586493 -5.747009 0.372616 4.9865994 0.69055426 -3.3817248 -9.451933 -6.8582497 -7.3968477 7.563619 4.407155 -0.84295547 6.2980337 -2.379575 4.8177733 1.5531806 4.739186 2.098389 7.6334453 -4.4918537 1.7188325 -7.625934 1.710504 3.8054025 2.1497993 4.0360804	1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate is a propanoate ester that is propyl propanoate substituted by a benzyl and phenyl group at position 1, a methyl group at position 2 and a dimethylamino group at position 3. It is a propanoate ester and a tertiary amine.
5361	-9.961819 15.884425 -14.055535 -14.637196 7.7565947 -38.440483 -18.870365 16.705273 -7.8368306 7.131046 28.843903 -26.04518 -3.2411416 19.779093 24.401104 -13.815542 11.506191 -2.4799027 -39.54583 20.54817 -28.478642 -16.748165 3.4352 -23.186129 8.717226 -7.253263 2.916552 22.142738 -22.192535 -19.314602 -11.230828 -4.055431 9.004845 26.054451 -5.7387304 27.838799 2.8420734 19.727682 1.4274762 1.5964413 -10.557973 8.338021 7.745921 -8.796649 -10.157011 -4.073062 34.208138 -17.55018 -10.975327 30.067886 22.238674 10.25136 20.002092 19.283508 -3.8242428 7.3600063 -19.886303 -4.4289846 -18.268993 -7.83053 11.709967 1.6497556 0.05015298 -3.6538162 -22.695139 12.105951 6.3181367 8.607668 -1.6611041 11.57198 14.763687 -0.20743108 -8.932263 2.6373537 -16.73694 -9.073719 -25.780617 22.73568 35.510937 38.890484 8.598621 -19.707197 -3.9291232 12.148297 -1.7884473 -7.8684206 -14.161947 0.48638904 25.265257 -4.995548 -6.3928423 -19.414984 -16.276463 14.506366 6.912156 6.1291776 23.22381 -11.890849 -26.939985 10.90115 -19.688473 -10.35355 -30.235764 0.06857981 13.431136 -4.23541 -9.516412 -23.35547 8.094353 10.391939 -37.748055 -8.004764 -5.6112776 -11.30403 17.911003 -9.854534 17.072859 14.473734 -5.2023873 39.032715 15.537125 -10.419483 -18.567495 -21.949224 35.191357 -14.856345 32.749107 11.666003 -5.4808564 12.924433 21.749647 -0.69578314 -24.225222 18.935957 20.514372 6.5598364 -1.6129428 -28.000309 11.079431 26.482405 -15.2839155 -12.716971 -3.2166023 4.9921083 41.435738 -18.842741 -18.451303 14.0473795 -20.860186 -0.011734992 37.760826 -25.688135 -21.633522 -1.8167964 -6.060121 -2.7439463 16.88733 -5.450922 3.895892 -20.253418 -5.7832084 -5.570879 -26.42329 0.9252518 22.145676 -17.920767 33.481262 11.503355 -22.618446 -19.910072 5.74257 -1.395347 27.223415 -4.711036 8.328075 -3.54974 25.99096 17.440397 -18.330563 -1.0329165 23.373066 11.035629 -17.778393 3.372888 11.944732 10.291665 -20.957754 15.21896 -1.9882851 4.2600636 31.883518 -0.028210923 9.022193 2.9860911 -18.948755 -16.64703 19.748081 1.0487757 -6.116053 -12.232111 -6.7974005 -47.796265 15.880211 18.054955 -0.9393387 15.128447 2.399705 -1.0333263 24.097263 23.846836 -14.709837 29.424639 0.85189635 10.752604 22.85033 6.0163274 -9.880807 5.039887 -11.949717 -10.207879 -0.24739635 -19.814646 -36.351547 -5.3044505 -15.186345 -4.7044396 26.857271 -1.7994387 12.754702 -8.508877 3.4049518 44.330402 0.91599053 -8.7512455 -10.224256 5.612003 -0.65065587 2.9602993 -4.685365 -3.6714735 7.6788797 -16.404116 -14.705102 2.703768 -10.550154 -7.742303 28.672773 -6.154247 -19.525398 6.370344 7.615142 29.314182 22.791609 -1.3386649 -31.114012 -1.2667905 17.22873 -9.28991 8.95838 -24.655504 3.9014711 -17.49585 -6.2798824 17.764507 -23.93512 -7.6541376 -2.413699 13.4346895 2.3595757 17.549723 10.485222 -10.326062 6.109136 42.52748 41.803104 -21.700037 8.385323 14.849587 12.838756 -3.157832 -37.930008 -24.426159 -12.623028 32.904392 32.41375 -22.224377 23.847698 -4.2667127 28.612804 -4.4865227 23.603758 -11.576758 29.999552 -14.798471 0.4797493 -18.913431 4.6266837 5.7137933 15.04711 16.47541	Suramin is a member of the class of phenylureas that is urea in which each of the amino groups has been substituted by a 3-({2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl}carbamoyl)phenyl group. An activator of both the rabbit skeletal muscle RyR1 and sheep cardiac RyR2 isoform ryanodine receptor channels, it has been used for the treatment of human African trypanosomiasis for over 100 years. It has a role as a ryanodine receptor agonist, a GABA-gated chloride channel antagonist, a GABA antagonist, an apoptosis inhibitor, an antineoplastic agent, an angiogenesis inhibitor, a purinergic receptor P2 antagonist, an EC 2.7.11.13 (protein kinase C) inhibitor, an antinematodal drug and a trypanocidal drug. It is a member of phenylureas, a secondary carboxamide and a naphthalenesulfonic acid. It derives from a naphthalene-1,3,5-trisulfonic acid.
129011093	1.9128796 7.189459 -1.3064158 -1.6142459 -3.0322614 -14.127434 -4.4268866 -1.0351757 6.499444 4.8321733 5.5193954 -7.7332206 -4.335249 13.72234 5.0841537 1.0013158 10.390966 -3.17415 -16.382082 10.680103 -7.3137994 -10.503542 -7.994522 -5.865947 -6.3880424 2.8910196 0.0023608208 13.659992 0.043699563 -4.062103 1.6876167 1.3367478 4.1066227 8.786464 12.116405 1.0566313 -1.9587784 6.7392416 -0.89771825 -0.34113654 -9.695395 3.6340024 5.467796 -3.1783962 1.1752061 -3.936468 4.485389 -1.7199385 -2.0122182 12.276342 7.027391 -3.5191364 6.0961084 1.0444773 6.3754983 6.651474 -4.1748424 5.985366 -2.7595315 0.14049019 2.2705655 -5.5315123 -4.3319697 6.927658 -4.5561757 -1.6768457 2.9855886 5.815972 0.42935878 -3.1950374 -0.33553717 4.093066 -4.6963983 -0.033892363 3.0226204 -9.324625 -10.732625 13.853898 6.862397 7.622216 -4.059364 -7.40626 -2.7841017 6.2063384 4.675511 -6.859765 3.1752248 -2.4960647 13.494869 -6.945769 1.9555379 -4.7262683 -4.747998 3.2869833 -1.9080938 1.442158 1.8507127 1.7612641 -4.6014256 -2.661292 3.7913866 -10.899983 -13.117577 -0.11982435 10.260589 4.087836 -6.38152 -7.277833 -2.9813333 5.8141775 -8.490055 2.2038953 5.225749 -1.2611566 12.470472 -9.513426 -0.8107933 1.5882931 8.027029 9.542775 6.4160404 2.8559391 -8.197172 -5.3507457 10.878161 -15.831389 14.003013 7.5088887 -9.805729 8.737929 2.1486356 2.8885734 -13.254415 5.683786 18.211933 7.282049 5.9097743 0.45685852 11.55446 12.509857 -8.532933 -1.2088013 1.7880127 6.12192 10.3874655 -7.0049543 -7.9929175 7.7174873 -7.9384813 2.5659916 4.3178487 -1.9106883 -11.139474 2.174964 0.8636681 2.5107033 13.191688 3.4285588 8.918136 -7.3887563 -12.128536 1.8327729 -8.586584 -3.202657 -2.1862564 -4.7679677 18.799868 5.081256 -6.296397 -3.9697604 0.7519747 4.955944 6.515625 -1.1650983 -2.0203989 -1.4522864 4.0714064 9.606646 -4.2417817 4.757401 -2.8450117 3.3532252 -12.818102 -1.8647699 5.5384192 -3.110843 -1.5176048 -2.1289675 1.1438246 1.8851799 9.107191 4.1853704 6.456894 -0.1544706 -2.395679 3.716725 6.933729 -0.7043444 1.1286848 1.194672 4.11353 -3.373404 6.9336557 9.828656 4.3956623 4.074528 0.082349405 -0.20633644 1.4414117 7.3626466 -0.041044883 1.0643154 -5.0334105 -4.209757 3.6572106 4.905807 -0.8418462 -2.7149901 0.054924477 -2.038595 4.2455277 -8.403898 -5.63176 3.1048605 -2.554525 -9.745214 -1.764625 -0.13792251 1.808535 0.70318156 1.3362257 3.7890463 5.547692 -0.67564285 -2.0399585 3.2603645 5.1013966 1.6265017 -4.727055 -6.662143 -5.3834114 -6.915884 -6.699225 2.281219 -1.1249987 -1.7492275 3.4277163 1.3746661 -2.6841471 -4.1858997 4.204656 5.5033007 -2.4076176 4.6557226 0.20482677 7.8573256 5.516213 -10.515492 -0.10556173 0.51376307 -7.558507 -2.4818933 -3.6180027 2.1387832 -9.095925 -5.4687195 2.6379106 -0.26555187 6.5648527 1.6399783 0.30005914 -1.8624709 -1.570543 10.791786 13.254289 1.8745157 -0.2610387 -2.034502 -0.29188362 -3.5918438 -9.815721 -8.136755 -0.62527657 2.607675 5.9047537 -10.708813 -7.4085503 -2.9516816 13.148487 4.354009 1.7900231 -4.3383417 15.992367 -1.145699 0.41886628 -12.572728 1.8062574 -6.6127553 4.651353 6.5361915	2-hydroxyestrone 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 2-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 2-hydroxy steroid, a steroid glucosiduronic acid and a 17-oxo steroid. It derives from a 2-hydroxyestrone. It is a conjugate acid of a 2-hydroxyestrone 3-O-(beta-D-glucuronide)(1-).
135562700	0.5963068 16.413536 -0.7734529 0.40402818 4.989044 -24.08404 -5.968238 9.391125 12.804505 6.4420085 6.9045806 -15.5737295 -7.0496783 18.593576 3.7902446 -4.153584 5.656233 -3.384424 -31.360174 12.349185 -10.577787 -12.430559 -16.145607 -6.3338046 -11.303838 1.0726254 -3.2310066 9.727801 0.0072439015 -10.968251 2.5570188 1.5231221 5.08878 9.321602 18.80543 1.2002639 0.10101186 8.858629 3.6098568 -6.7450614 -7.6151094 5.2379265 -3.4222307 -3.4558995 -10.473785 -0.82959795 3.4728625 4.1972413 1.1133401 11.286423 12.906308 -3.782201 7.449241 6.7081456 10.925876 -4.080453 -3.1865327 -3.2220478 -8.821632 -6.394263 2.6189804 -5.3466096 5.742396 6.1924562 -8.834431 -0.29479933 2.647436 7.117556 0.76209855 -0.88061976 2.3256128 3.4529846 -13.575106 3.3436794 -2.3389316 -0.2129696 -14.513839 14.690202 4.3984885 6.4594345 -5.192368 -11.228897 1.1693622 6.413127 -1.0366662 -0.34819257 12.481205 6.2086487 9.517943 -10.549806 -3.656411 -5.587043 3.166058 0.6605442 -5.08343 -1.8708901 8.123026 -0.89333713 -0.64576197 -1.745894 3.1966178 1.1280988 -16.207226 0.07169841 9.866376 -0.7556017 7.294008 0.5049463 2.3330276 11.391157 -10.433072 -1.3044165 -3.0999455 -4.922047 19.481962 -6.5133815 -0.35993654 1.4091768 15.216172 11.126335 13.968159 -2.1639261 -23.133488 -2.9690292 11.620991 -14.944565 24.403677 9.685371 -5.8666835 14.551013 5.2022796 4.161497 -16.069887 15.660717 28.484726 3.7414706 8.8011875 -0.48077217 16.932852 17.754622 0.11876789 -5.012999 5.744429 9.736407 25.04809 -4.9883695 -7.404996 22.36385 -18.069208 2.179422 16.30318 1.2098626 -24.07091 -0.08327739 -4.41914 6.1424823 21.097454 12.253647 15.972766 -11.169105 -9.708534 -2.7532873 -20.070127 -5.7563767 5.8279757 -11.702528 33.687794 8.779717 -8.093139 -3.1320481 6.0059834 1.1751603 14.394807 -8.582319 3.2201974 -2.7713342 12.899965 3.5809538 5.141301 6.179704 -5.253641 -0.2914118 -4.607134 -5.5795393 11.247615 -6.0952826 0.16493818 -5.9459004 2.6104689 -8.066773 16.61387 1.267829 1.2090876 0.43882957 -6.1111083 8.358117 -0.9581802 -6.092145 -3.1118937 -1.3448136 0.61758566 -9.347817 7.553056 12.972691 7.585907 4.8554235 1.85527 -8.718037 8.544276 8.932605 4.467171 5.680103 -2.667101 9.305352 -0.67598397 12.036396 2.6309483 8.014288 2.1632607 -7.2566137 -2.7789447 -21.978552 -5.974057 3.797463 -10.1451645 -11.878665 -6.1144648 -7.515129 6.408662 -5.819889 0.14515346 8.226126 0.8378106 2.1709652 -5.4117713 0.69783515 13.856898 -0.16138422 -3.6357465 -5.280646 2.2733796 -10.3320675 -7.763507 -1.4111878 6.8168135 -1.5400143 3.688373 -7.1767373 -1.5512657 -2.3630407 9.330794 7.441161 2.7932816 3.7378361 3.2068899 12.504847 -1.3392552 -19.560276 -6.9433284 -2.1376686 -6.6269865 -5.068468 -3.3453178 5.2125316 0.13152973 -4.634868 4.4453664 4.149311 3.0887477 1.2376862 1.9131826 6.638445 5.6503 -2.5247297 19.912582 8.370391 5.8836403 -9.22265 1.425567 3.8574278 3.505311 -9.799651 -2.423038 0.9855132 7.746801 -12.167916 -3.3983467 -8.247557 7.1480765 -3.434553 2.393947 -5.40217 18.23888 -5.7279615 3.0308897 -12.380618 -3.6859376 0.21940461 0.8715302 4.6716046	Guanylyl-(3'->5')-cytidine is a (3'->5')-dinucleotide composed from guanosine and cytidine units. It is a guanyl ribonucleotide and a (3'->5')-dinucleotide. It is a conjugate acid of a guanylyl-(3'->5')-cytidine(1-).
86289530	7.3692017 12.505962 6.2076893 -13.388251 5.130183 -10.599293 -7.19213 11.554625 -9.617643 8.687806 16.083939 -13.907454 4.364351 -4.1597238 -2.00872 -8.684515 -1.7578846 13.521622 -19.33831 -0.3780834 -11.060227 -5.9004974 -1.0006224 -24.138243 -7.845122 14.235404 -0.017830003 19.411224 -12.447663 -11.326273 1.1865424 -10.28759 -4.401137 10.620067 17.941189 11.21471 -7.781801 26.966171 -3.8259583 10.546976 -4.450388 -19.100807 -3.4227943 -7.713665 -20.129225 1.4420011 -2.2847803 5.899467 -2.966267 10.387917 18.016785 6.699759 13.760191 10.423382 10.386823 -16.822271 1.7924616 -3.2696817 -1.6135807 -7.5631747 -2.1081016 -20.651667 1.9721686 25.160341 11.947511 2.0546963 0.28061727 -5.0961313 10.938121 -6.0516095 0.796971 -1.8779042 -10.623848 11.437412 -4.636104 3.8450701 -6.0363107 13.975316 4.230388 4.321414 -12.413319 -3.0468414 1.5922621 13.125755 2.4108644 -0.67645717 9.284215 7.8522224 25.31346 -12.291653 5.07361 11.687091 13.217358 -4.621308 -3.415852 -2.3006153 5.9421606 -1.6802597 12.791685 13.265141 12.067362 10.6631565 -10.378835 -2.4108737 -18.516838 8.882453 5.25488 -0.797554 8.835796 19.594694 -11.110718 7.68991 -18.393265 -2.4457548 4.3472595 2.241855 -7.5972695 5.3243976 14.015856 16.925718 26.630732 5.5268106 -13.354953 -1.007792 10.875731 -34.557747 18.033186 24.331837 2.098398 16.387459 22.589584 -14.27804 -8.701806 9.5887 15.60258 -4.9570084 10.039019 5.434246 26.863756 2.2507973 -11.849157 1.7166883 1.306781 9.793334 22.85987 -30.226048 -6.9129477 24.7138 -18.301865 2.1323543 6.3155417 1.8822696 -16.265059 3.4049711 -8.738338 8.217287 11.092875 23.052202 30.62716 -2.5433 -20.714382 5.8778443 -12.676958 -14.352569 17.04558 0.38309324 11.357466 18.455631 -12.598971 15.959036 11.03161 18.81213 -3.0094302 0.5321189 -4.9026875 -2.479865 29.028152 8.484806 -19.57914 -23.648216 1.712132 4.8102922 -8.938031 0.7167396 13.461313 8.878328 -3.5517557 0.8527249 11.177174 16.040924 4.34744 28.811857 -4.688546 -1.9952359 -2.4379206 3.7760024 3.5498922 12.200012 8.901418 4.632992 -15.492987 -1.4089547 7.9342103 7.590503 5.878263 -12.35191 0.9920831 -1.1664382 1.4643002 3.306646 -10.654677 -2.2807684 9.420214 -18.550953 -1.5632333 -2.916657 -10.332095 -3.3968635 20.881655 -6.5570574 -7.551955 12.647689 -10.560531 9.5354395 -35.60571 3.2350428 -11.746706 -1.3181449 -11.81687 13.418579 2.0796 6.560904 -8.951848 -10.387556 3.8869946 0.28131995 25.26939 -1.4681821 -9.845086 0.077757716 -0.40249777 -4.423699 7.0350847 -7.7606435 7.701189 6.8841276 2.6642044 -4.014397 -7.2135773 17.991684 11.456903 -1.9553258 -0.41411698 2.4006705 4.8396144 -5.332854 11.970144 -17.948933 -13.1671505 -7.8437347 5.765814 -9.90996 -0.3393843 -9.861268 14.546241 -1.0097204 2.1343474 -11.005644 15.590335 -6.8558497 -10.752183 -5.365635 4.438937 1.6603422 4.275538 24.96837 -6.3373456 -11.484751 14.689651 -7.196535 -6.89679 -2.483735 -10.583608 -4.8214116 18.774921 8.634396 3.5150766 -6.488337 12.437514 10.712313 15.746625 5.829591 11.546192 -2.7294643 10.591417 -12.056058 6.722419 0.78670865 6.832201 10.227989	1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (9Z)-octadecenoyl respectively; major species at pH 7.3. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It derives from a 1-O-octadecyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine.
53477662	2.4162471 13.771536 -0.5628369 0.91864574 2.4679687 -17.243158 2.0764453 8.955663 10.220601 4.3444295 7.096457 -7.339948 -1.9530941 12.654691 3.1259298 -3.8449137 5.647487 -0.35496044 -22.357244 9.820299 -7.5737343 -10.8516445 -11.580055 -5.5308104 -9.789433 -1.317364 -1.194247 11.390629 -3.5056887 -7.4923677 -1.6073096 1.0920327 4.261881 6.104687 15.115422 3.3013637 3.5410643 7.5852456 -0.6909984 -4.9986386 -4.2976937 6.5492396 -3.1527174 -8.009542 -10.48618 1.0041378 4.608611 1.2520667 0.79004973 4.9299555 13.898551 -4.678791 6.364695 7.5175667 11.050244 -5.1423683 -4.4133587 -3.543181 -8.893059 -6.380009 3.032215 -3.8323817 6.0280833 10.353203 -6.3977513 2.4649901 2.6617038 1.3648756 7.078122 -1.4440018 4.23858 6.4458075 -14.069186 6.543838 0.10178256 -0.16999397 -14.713322 10.010054 2.9434445 2.0290463 -4.4666348 -7.6449714 -1.1082985 1.9978724 -2.2352312 -1.4840596 10.637812 3.0840511 8.656631 -6.534855 -3.0082703 -2.7898922 6.3829203 2.0374603 -5.663463 0.013692871 11.431187 -3.0646262 5.484118 -2.218422 7.030443 3.936976 -12.87641 -2.7071025 2.3134427 -0.19282372 3.3023643 -2.4030342 4.18515 11.709482 -9.421667 -3.0847642 -4.576417 -1.7102613 11.639217 -3.3393004 -2.4900904 -0.73987806 9.492312 7.375315 10.574707 0.7065813 -15.556787 -0.4008404 7.108785 -16.064854 18.250288 10.6859665 -2.3896964 13.637801 5.102824 3.6614697 -14.841425 12.380212 21.872904 1.0250847 9.932594 2.8535817 16.48119 14.66968 -0.7846664 -2.8948576 0.13950154 8.000246 19.635118 -11.304125 -2.7319293 17.456696 -14.226747 2.9555485 9.796833 2.4251654 -20.919739 1.31301 -0.13020507 5.4673505 15.133556 13.644552 14.523499 -8.13251 -10.378911 1.2313768 -17.225153 -3.7755995 4.1276913 -7.7567773 22.147404 6.4587164 -11.0443325 -2.9233775 8.057896 9.978641 8.741801 -4.2924423 -3.214988 -4.6366568 16.826263 7.0090003 3.954066 3.6634521 -4.8309197 -0.09254911 -7.9793987 -1.9278772 7.5538864 -2.4074688 1.1249171 -4.717422 0.8258838 -6.0299025 8.877198 8.386927 5.8424463 -1.8392667 -2.543166 7.2495117 6.0952015 -4.3468885 -5.9319005 0.887434 -5.804061 -6.113661 7.8975234 11.311249 7.274444 4.9667535 0.46123803 -4.7840486 5.8211966 8.930799 2.4828086 1.1083059 -3.8089256 1.2908754 -1.2587795 5.2201095 0.491551 5.1620574 8.811676 -2.9256985 -5.038526 -7.049382 -4.8735 4.3556867 -6.869444 -7.2494283 -6.7974215 -0.46687156 2.4155428 -2.8514333 1.2779553 7.4638314 -0.41900197 0.5339135 -4.5314765 -2.6226428 9.585461 -3.3921046 -7.411165 -6.609371 2.1669538 -2.4356954 -3.1613262 -4.1219163 7.200333 -1.2318345 0.8636316 -4.500677 -1.1339537 -0.5012951 6.009401 4.609335 2.2981775 1.9391202 1.852898 6.998544 -1.1057161 -13.9784355 -4.9281473 1.2495372 -4.6075644 -4.9427137 -3.6254723 -0.77327186 1.4644668 -2.6760197 4.1991034 2.0899441 2.8465664 -2.2755692 1.1549338 2.705144 5.4641204 -4.538044 13.320457 9.669298 -0.1463783 -8.930274 1.7368166 3.869578 0.29783374 -5.610996 -8.692814 0.059330016 6.1562343 -10.215851 -1.3236253 -5.7237635 8.221378 0.4782433 3.5162554 -5.5191984 12.2975445 -4.572482 2.0647187 -8.262976 -6.145081 1.5607011 4.4087434 6.2772207	Dimethylallyl-UTP is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and prenol (gamma,gamma-dimethylallyl alcohol). It derives from an UTP and a prenol.
52944012	-0.82575214 2.944197 -2.5061822 0.07265252 -0.110188305 -3.019744 -3.9708111 2.274667 -0.364764 0.97895485 1.2415063 -3.0687406 0.9579001 6.861102 1.6903092 -0.24221966 2.4394443 1.659383 -3.2251003 4.0523915 -3.1801105 -0.2911957 -3.1450496 -2.7909636 -0.72676146 -1.2160687 -1.307106 4.6030297 -2.2018101 -2.8884552 -0.7148281 -1.0293045 1.604323 2.280714 1.8746537 1.200531 1.9886599 0.2726058 -1.4180621 -0.43233433 -0.16310695 1.9079309 3.07212 -0.6771483 -1.5841521 -1.6257337 4.0853834 -1.8065823 0.17949535 0.61469555 3.8341093 -1.1670463 1.7600508 0.4675309 -2.2514932 -1.1987436 -1.4501495 -2.827286 -2.750715 -0.7223589 0.036294103 -0.26893514 -1.1820974 2.2763212 -1.3651505 1.2863207 -1.904787 1.1400728 -0.56735337 1.343962 -0.23028582 1.7149918 -0.402432 -1.0610301 -0.043068454 -0.9360814 -2.10304 3.9679382 3.4678688 4.4528546 0.9283887 -1.4533244 1.7510765 3.139954 -0.70433605 -1.596476 2.8638427 -2.1737416 5.5313454 -3.7257512 -1.4106414 -2.5844047 -0.318542 0.46667972 -1.4403186 2.4296896 -1.2966559 -0.4865004 -4.148235 0.01209455 -2.368403 -2.6849337 -3.753577 -0.724249 3.2116911 0.04136511 1.2340729 -3.474124 -1.510987 2.897089 -0.85163116 -2.8482056 -1.8462517 -1.2115414 4.9539266 -2.4046845 2.286567 0.12421233 3.0779126 3.6186607 0.4769438 -1.08883 -2.8570337 0.71720374 4.448532 -3.6693997 4.2786627 3.546944 0.8756391 3.563129 4.0071316 0.042981938 -5.694393 1.8868089 5.656055 1.7348149 0.8681243 -1.4999336 1.733145 5.126527 -0.48844135 0.069363624 1.1720272 2.9442291 5.2111473 -1.7147214 -1.7305326 2.5362244 -3.6341608 1.3199881 3.418915 -2.0092146 -7.138573 0.047544133 -1.3802806 -1.2819791 2.0657387 0.67832303 1.4418006 -4.095453 -0.38967282 0.5499855 -4.9469028 -1.8758863 1.2735919 -4.2398863 4.791332 1.7862518 -2.1717968 -2.4510345 -0.9571198 -0.33253217 3.9051368 -0.91619617 1.8708415 -1.416698 -0.025009334 1.512886 -1.1855218 1.5551984 3.9526823 -0.024540901 -1.8290358 -1.4899149 3.724564 -2.4778237 -3.455903 2.9727547 -1.446078 0.6465031 6.2426205 -0.35217366 0.9185941 -0.96112156 -2.878716 0.6229997 1.8030757 -0.9435 -0.7058728 0.1816459 2.9188013 -5.817607 2.183951 0.703996 0.7335415 3.0746915 1.949752 -2.423812 2.8786435 3.1858602 0.66428906 3.1742873 0.74737483 1.6641064 3.5492759 1.427141 -0.54907584 0.7427324 -2.5899665 -1.7408895 2.8740358 -5.9346704 -2.697859 -3.3099217 -3.977539 -1.4329499 1.1984179 -2.7982247 0.59504026 -1.9687086 -0.31249386 2.8029957 2.6101723 -1.3501748 -0.0657953 -0.058030248 -0.3922069 0.5890039 1.0707603 -1.0382833 -0.009490669 -5.1289773 -4.077557 0.02970428 -1.6156086 -2.1520863 2.2764058 1.119964 -2.6188807 0.28119856 2.8499005 3.9496152 2.7430925 0.15969566 -2.9065099 1.9025933 3.1891084 -4.2785463 0.76826143 -3.4395084 -2.1154222 -0.14952591 -5.652003 1.1335452 -5.082895 -1.6697379 -0.33527148 0.10767924 0.97618264 2.1328723 1.5195596 -0.8586434 -1.08796 5.8185787 4.628857 -3.641054 2.1769986 1.8900548 -2.0672326 -2.5298371 -4.35034 -2.7521942 -3.8464882 3.532685 1.7841595 -3.7718997 -0.33841643 0.40768433 1.9190809 0.003942579 0.6861673 -0.2877646 5.6146803 -1.9986054 0.4180922 -3.03889 0.7442752 -0.87939155 -0.4371822 2.2531705	6-hydroxy-N-methylmyosmine is a member of the class of pyrrolines that is N-methyl-2-pyrroline carrying a 6-hydroxypyridin-3-yl substituent at position 2. It has a role as a bacterial xenobiotic metabolite. It is a pyrroline and a monohydroxypyridine. It derives from a myosmine. It is a conjugate base of a 6-hydroxy-N-methylmyosmine(1+).
46878466	1.6276721 9.009497 6.1460347 -1.6850106 -0.5573527 -17.299847 0.9142406 1.262987 10.213781 4.594446 2.6319382 -5.351633 -7.4994483 6.883551 3.2760768 -3.390273 5.3405194 -4.9754853 -20.23731 9.306417 -5.776324 -14.078523 -10.932968 -3.7062142 -9.915745 3.470035 1.188959 6.0394793 -0.14098811 -5.8622465 0.29590258 -2.3841574 2.6121514 7.486913 15.131692 0.2037576 -3.137364 9.23289 0.012976445 -0.78197473 -10.71783 3.060132 -0.1091509 -1.519556 -3.9500725 2.0117092 0.5859376 4.6281323 -2.3175576 12.505189 8.075791 -3.9222662 7.8321404 1.6411977 11.205439 0.9735303 -4.0101943 6.3802233 -4.9637237 -2.933081 5.2942014 -7.0876555 0.9797248 7.354589 -2.4096446 -0.92747545 2.895857 2.8392966 0.65614974 -7.2702355 -0.37364712 4.5035377 -8.255393 3.2805495 1.5853759 -3.63206 -11.771873 9.906725 -1.4650503 1.5529066 -4.422323 -7.0933867 -4.469042 0.2849868 1.6569952 -1.1402769 10.1173935 3.6052394 7.184924 -2.050438 0.025708478 -0.39793366 0.09625061 0.15393949 -2.1958127 -0.8529682 9.810293 3.1987042 0.5180419 -2.3678546 8.6945505 0.74244803 -11.305004 -0.5617168 4.8606815 2.8650904 1.5376065 0.38098937 3.4850476 5.4341965 -6.822503 3.993054 4.3658867 -2.2469947 15.178005 -5.961812 -3.9621148 -0.12750198 8.978162 6.2939243 9.7549305 1.5898545 -14.50101 -2.0151587 4.948321 -16.317345 11.851416 8.214596 -7.378597 8.427052 -0.21469027 3.5917532 -10.114696 11.823876 19.338127 4.1211915 8.326751 -2.0615191 14.304915 10.462719 -5.29662 0.9988355 2.8409598 3.3642893 18.065664 -7.8102217 -6.598328 14.64568 -9.774866 2.4210424 7.7167983 4.4686265 -10.717381 0.8621859 0.43083203 6.916626 14.6551 10.171754 15.212899 -3.6966982 -12.467991 1.5623696 -7.828118 -2.4607852 3.4742186 -3.3768797 23.564487 4.6652894 -10.414167 0.37866375 7.870943 10.353073 7.0858855 -4.086207 -3.6987612 0.13377818 12.007786 9.016956 0.9523264 -0.48189393 -9.414282 1.4679224 -8.98522 -0.34533238 1.4092717 -2.5221078 3.9624426 -5.6196513 2.9155352 -1.3042972 5.989884 7.1368766 1.6409899 4.7158756 -0.5413937 6.0244303 4.3749537 -0.0692551 -0.7116654 1.0851797 -1.9603384 -1.1232516 6.062485 12.086635 5.555984 -0.3712304 -0.3251903 0.7829774 2.6467986 8.988987 1.6669481 -1.9351387 -7.66566 -4.4330945 -4.6165776 4.2609067 -1.8058237 2.885962 8.030931 -3.2716913 -2.5383308 -3.8323581 -1.0668005 8.575689 -3.6469889 -9.988975 -7.1312795 1.8429836 3.6820786 2.0636303 0.84924096 3.0379627 2.2995253 2.919012 -2.5919385 -1.4615071 10.296925 -1.0445471 -10.411045 -5.5005975 -1.4515151 -1.8518701 -3.0229492 -1.735991 8.979908 1.1575828 -0.482709 -3.9168046 -0.5999749 -1.677864 2.8721926 2.2554297 -4.9343376 3.5422819 6.031224 7.489911 -1.0115589 -12.126825 -5.3907995 2.4993687 -6.1468697 -3.7863693 3.614532 0.25009444 3.645587 -4.5693536 5.237745 2.0481834 5.8111205 -2.9011273 1.5909903 2.62857 1.6380421 -0.40056008 13.71895 13.543959 0.58177394 -6.8079834 3.865967 5.550267 2.6859765 -4.8946505 -2.8555984 -1.0210338 7.407497 -8.264666 -4.774485 -4.2652445 8.959263 3.4391487 5.215994 -4.38521 15.18745 -1.0256602 3.0694914 -11.544798 -2.741734 -1.6275779 8.702534 5.7889576	Beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate(2-) is dianion of beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate.
11145493	-0.7957789 6.369627 -2.354911 -4.372715 -5.5802603 -10.937428 -5.532918 1.4000475 -0.9363374 4.5283227 5.074971 -4.852813 -1.0232245 2.902686 0.76333123 -1.4618741 4.25741 0.43250233 -8.121276 8.187449 -8.226583 -7.233709 -8.387775 -8.914838 -2.6858778 1.405332 2.2308266 8.426308 -3.0460992 -8.274836 -0.60604733 -5.6907306 1.4824287 8.679992 6.7165174 4.304382 0.043599326 2.3451548 -1.7933924 5.922711 -7.0497327 4.1209707 4.629666 0.7729372 -1.4148713 -2.9735749 6.54519 -3.7480547 -4.4933043 3.1769984 13.432603 -3.1087615 5.620857 5.0743055 4.479343 0.15267862 0.09567027 -0.0377075 -5.7031827 0.56736064 2.5137122 -3.4074736 -2.5672486 6.683284 -4.353097 2.2279346 3.076206 3.9250548 -2.7135653 1.5975583 0.5588384 6.847326 -9.325416 -3.9252923 -5.1815825 -4.419701 -9.566052 2.8871975 5.7421684 8.468987 -3.9058356 -5.9474425 0.10441039 5.817486 1.0449709 -5.559083 1.8792214 1.5884308 9.839751 -3.042994 -4.8768735 -1.0822998 -3.2323668 6.938431 -5.339886 4.5508885 1.8586444 -1.2424234 -6.1035314 -2.554407 4.498825 -7.7031155 -9.047022 -1.7171543 5.8702054 -2.1730032 -3.9199054 -5.955899 -5.1634326 8.838138 -2.1670024 -4.505423 -4.39277 -1.9284425 8.7884655 -7.2167535 3.7118857 2.380803 5.90419 5.479939 2.31532 -4.1489887 -5.6875663 -2.4495413 9.068042 -8.816596 15.648414 6.060628 -1.6014934 3.1821415 8.1396885 3.4522972 -13.404111 8.254693 12.09637 2.7420003 3.344056 -0.9752859 9.105107 7.8593845 -1.3622502 -3.70824 -0.043084383 4.9000573 10.785929 -5.69141 -3.7494254 9.203187 -4.5202 0.68695295 4.3392053 -1.6467167 -11.977011 -1.0529302 1.4320555 -4.9722195 9.230074 0.103161156 3.06924 -7.2845864 -10.649952 0.2210604 -9.175459 -2.14412 0.6057347 -10.462767 18.166685 6.579127 -9.43641 -3.0626645 -2.3589172 -1.4880176 8.679459 0.86015624 1.1155934 -4.8807077 4.9490705 11.523845 -2.95698 1.5511609 5.015782 1.3841501 -6.4124436 -0.53740245 1.3935986 -6.264035 -6.981658 4.7166615 0.2296778 2.744759 11.543329 1.9857458 1.9525995 -1.4517488 -6.1503735 1.1735411 5.126764 0.6723376 1.7952657 -0.08482467 -0.54746234 -8.944 2.4218438 9.638896 -0.79287 1.663655 5.624489 -2.0718527 4.1198854 5.6741652 2.9645581 2.79983 2.2264163 3.180869 6.95017 4.6951427 -5.8482985 -1.5316839 -1.5483288 -1.3779898 6.5855823 -7.3360825 -6.4764752 -0.3563072 -11.442336 -3.6435988 4.1603026 -3.01284 -4.1773314 -1.1200117 1.7941995 7.1303763 -0.38952184 -2.8817823 1.1114163 1.5418212 0.8797143 -0.8565825 -0.06879698 -1.0441408 1.9310845 -6.4716787 -5.8797727 0.014451273 0.50626296 -5.8364153 6.0482903 3.578484 -5.452495 -1.4853489 10.469255 8.548893 1.6419845 1.6873782 -4.0707135 3.0190969 7.709034 -7.8736143 2.4852977 -3.9405472 -2.6357212 -3.6339116 -7.3106694 -0.916411 -9.782278 -0.97225374 0.31636178 3.9588566 7.9138546 2.560457 1.9975458 -1.5721385 4.5163913 11.8224 11.304565 -5.584049 4.742549 0.68210924 -5.9033704 -2.9640481 -9.432303 -4.992321 -4.917085 4.8107 6.080456 -5.9724116 -2.0124528 0.3912238 5.9241753 -0.5664805 8.080245 -2.5009334 11.506335 -3.6086183 0.18806025 -11.427876 1.030695 -1.3450516 4.425439 6.2570896	Ertapenem sodium is the monosodium salt of ertapenem. It is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It is more stable to renal dehydropeptidase I tham imipenem, and so unlike imipenem, its use with cilastatin, which inhibits the enzyme, is not required. It has a role as an antibacterial drug. It contains an ertapenem(1-).
135885225	-1.0423236 23.623503 -13.076386 -7.2609706 3.8206103 -15.715246 -29.642778 6.2591724 -22.536945 20.486366 22.906292 -14.6715555 4.352955 24.470415 4.4061246 -9.159061 15.758391 -2.1353548 -30.58446 18.815174 -26.401884 -1.7363673 4.808946 -24.10912 -13.383489 -1.7269604 0.5685761 21.683725 0.45219594 -16.046408 -11.265712 8.079334 10.756874 20.890968 0.59524196 12.344993 23.732609 6.659073 0.00549525 0.34072044 -12.499521 5.3851814 4.7637315 -8.8983555 -17.827623 -4.700967 27.545822 -21.275696 -2.819371 -5.831336 22.785557 10.83651 17.165634 7.0239315 -6.544462 7.821875 -2.7295394 -21.803501 -16.521332 -8.871139 8.017664 -4.8994246 4.6320353 12.920106 -8.344012 9.99042 1.4645492 -0.052147627 3.933995 7.723216 -3.9282174 17.497025 -14.39641 -1.3864275 -15.265366 -7.336164 -12.1281395 15.332428 27.668999 12.297982 15.988131 -9.838066 4.060825 3.0435076 0.9210982 -8.924471 3.473195 1.2030654 30.901703 -2.7310646 -20.700499 -31.650658 3.3825436 5.86742 -2.677486 6.5324416 6.632649 -5.944598 -16.006027 8.50624 1.7853868 -17.202097 -6.409898 -10.139883 -1.3153709 9.8247175 -0.69171345 -0.66486645 1.9545147 14.873566 -12.684654 -8.846035 -18.748583 -16.841452 4.435976 -13.812099 -0.86143935 14.149153 0.5554977 18.511742 16.855995 -18.895056 -17.063412 -5.3848443 19.710201 -24.847301 31.804989 23.639227 3.3057456 15.068557 21.475315 -7.419744 -38.50963 16.524496 28.273705 13.533542 -6.2561603 -21.665648 7.2987676 12.741654 -8.821736 10.227506 5.9672756 22.843443 33.123024 -37.04764 -13.727203 15.588378 -24.720531 9.532884 20.493422 -25.042105 -27.161457 16.064463 -8.031509 -10.46989 13.296404 10.237493 7.0421634 -26.66171 -1.1978356 -3.5002792 -18.040768 -4.888847 1.9689758 -16.178656 42.055595 11.644808 -9.25284 -8.244223 -5.835955 -7.6769085 33.310925 4.6607094 22.087818 -21.355936 25.125399 0.6726225 -16.969322 3.633094 34.130394 1.1383207 -15.326379 -11.310667 24.48845 4.137674 -33.093113 13.243638 -1.4549432 1.3952957 45.006104 1.7155197 1.6978748 -19.217777 -7.929011 -11.254313 14.144039 -5.547512 -5.998964 7.266991 12.975175 -20.327818 5.3875456 10.6959505 -2.2216501 8.49968 -1.094022 -11.198303 27.051489 12.469378 -5.83139 27.924149 16.400126 17.039589 30.47825 13.296761 -11.972753 11.724406 -12.756409 -7.0654845 16.034803 -29.461939 -25.680595 -18.006062 -29.752623 1.8333954 16.154297 -4.697559 9.746729 -9.160433 14.125529 39.67077 6.771153 -12.405317 -2.7900667 9.862406 -14.339873 7.9883113 6.2489333 -4.5205507 5.1677513 -15.759987 -13.9987955 13.487581 -4.703068 -4.5804634 19.055563 8.804849 -25.581383 6.4697747 12.305826 24.512407 26.75036 -3.7933986 -22.993807 3.011181 15.928812 -15.272201 4.287907 -23.886219 -7.3552504 -5.5548954 -21.834383 10.065271 -18.634832 -6.9455347 -1.472282 1.9902277 7.755081 13.346511 5.5445876 -0.7513014 20.431913 24.01084 42.34778 -19.484451 7.6191764 13.197292 -6.9570656 -7.1062827 -27.93668 -8.809856 -19.249449 21.923916 9.544204 -4.5601444 9.902904 -15.253351 0.5365382 2.7519007 17.532578 7.0368915 20.173145 -10.5169115 10.145257 -25.145395 3.6899066 24.36295 9.982809 9.966136	Eu(tta)3DEADIT is a europium coordination entity composed of europium(III) coordinated to 4-[4,6-di(1H-indazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline and three 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione units. It has a role as a fluorochrome.
3000322	0.9045906 6.156199 0.26086497 -2.6745176 -1.7951077 -8.436948 -7.157957 0.61533755 -0.25351322 3.1756036 3.3539236 -2.9830196 -1.7138093 5.5982733 0.7290155 -0.18119678 4.036763 -0.6260795 -9.345794 6.950067 -3.790745 -2.3947601 -5.3919635 -3.977688 -4.492484 -1.1227582 -0.25179988 6.720428 -0.9543563 -4.3359213 0.4421636 -2.3430314 0.38802028 3.4863749 6.49117 -0.8727716 0.2461876 4.297204 -1.7345768 -0.9569475 -5.369512 3.9511247 3.6664667 0.5340368 -3.166584 -3.7815785 3.846592 -0.7034785 -0.24373752 5.5692797 6.1978574 -3.4673095 2.607987 -1.9244058 1.6434511 -1.4928404 -2.094622 0.00064468384 -5.275059 0.6434663 0.44965762 -2.1080396 -1.0358684 8.70528 -3.264335 2.1652904 -0.96476644 1.8868654 0.49419713 -0.49335894 -3.085739 5.8438287 -3.2281268 1.3334506 -0.34201947 -1.518073 -6.6819367 7.536577 1.2383139 6.3867116 -3.9650981 -1.296859 1.2425237 3.6231887 -1.6726956 -4.9275365 5.017597 -1.617532 9.466885 -2.8623295 -0.665048 -3.4467278 -1.5555909 3.2345462 -2.9124868 1.8934151 -0.72550786 -0.40201953 -3.766489 -2.938152 0.9396029 -3.003468 -6.46992 -2.0911078 3.929508 2.042861 -1.55339 -4.931685 -3.2259142 3.1713424 -0.42018092 -3.0118961 0.65051174 -2.1765668 8.490203 -6.22653 0.4999032 4.0496473 5.133336 2.3705828 0.4208909 1.1957363 -6.34036 -1.8968419 6.9353523 -9.512644 9.583818 4.651525 -1.6742984 2.2116094 4.0120873 2.7020278 -8.6464205 6.958205 8.901825 1.6692153 0.40515974 -1.701042 2.4151123 4.8945694 -2.8348832 0.7434438 1.0316181 2.5466125 10.341323 -3.080509 -3.0266478 6.53042 -5.4113436 2.8755548 6.5143046 -1.6326814 -8.620038 0.21949035 0.050535128 0.39162478 5.9949894 3.4893763 5.0946817 -5.409526 -8.604281 -1.3915915 -5.9791536 -2.550222 -2.2017746 -3.7139218 14.449101 5.7464147 -6.1875 -1.402099 0.07840083 0.542745 5.2024593 2.5367267 -0.39191964 -1.7766894 5.317936 6.851526 -4.7579026 -0.6344103 1.9297031 1.548135 -5.781191 0.44811368 2.7790027 -1.5452094 -1.8502162 -0.5640409 0.7940273 1.018756 6.9220424 1.803181 -0.46292633 -1.5102439 -1.806907 0.73591405 3.3615232 0.8057409 0.4827988 3.5277512 2.9865422 -4.788189 3.4763024 5.2692385 5.4514894 0.6557488 2.2549422 -1.1445981 3.3730512 5.493756 2.141734 -0.65017796 -2.8224387 0.118335836 -0.75039864 5.2200594 -0.5272775 -0.053513847 0.72046804 -3.4488995 1.6056404 -6.6842422 -2.7900782 -0.117202446 -7.854775 -2.7094843 -2.37715 -0.7006546 0.16871199 2.2326443 4.498626 3.7010283 2.0438647 1.4413826 -0.65702486 1.9268694 2.2459192 1.1240155 -3.7638197 -1.6056792 -1.7501888 -6.5080304 -3.462254 -0.262743 1.1520921 -2.1794832 0.44917303 -0.8880776 -4.9505725 -1.9322442 3.860873 5.4011374 0.25137034 -2.1210725 0.2964458 3.029509 3.1055496 -7.627643 -0.6959512 -0.035953403 -3.9781566 -0.51142645 -2.3464074 -0.29671347 -4.0161915 -3.2125642 -1.9815574 -0.39739534 4.6406064 2.3825874 0.76407176 -2.8454685 0.96938956 4.9340706 11.689543 -0.02585499 1.9886599 -2.8693826 -2.4490254 -2.0916674 -5.732318 -5.42864 -3.3591123 4.2296524 2.172602 -4.781335 -0.6900077 -2.7031167 3.86805 -0.4009904 2.5814548 -1.6738231 10.473863 -2.9845994 0.8618457 -9.088599 0.4554881 -1.4507865 1.4185424 4.208437	Scopolamine is a tropane alkaloid that is the (S)-tropic acid ester of 6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol. It has a role as a muscarinic antagonist, an antiemetic, an adjuvant, a mydriatic agent, an antispasmodic drug, an anaesthesia adjuvant, an antidepressant and a metabolite. It is a propanoate ester, an epoxide, a tertiary amino compound and a tropane alkaloid. It derives from a (S)-tropic acid. It is a conjugate base of a scopolamine(1+).
26741775	1.0787404 10.127328 -3.106989 -2.4704034 -0.18482503 -8.94447 -12.329139 3.1927388 -3.3394928 2.829804 6.8624945 -8.132285 -1.6661041 12.80036 2.2506616 -0.74655896 4.342731 0.30516082 -11.965625 8.442389 -10.657954 -5.767648 -6.1374702 -7.4915915 -3.2991486 4.72096 1.0580714 11.2211895 -0.45284665 -1.8935443 4.365206 -4.153711 3.6596675 5.9616184 2.991513 2.2405572 6.6744304 3.7186382 -5.400654 -3.238203 -7.9296303 0.8882811 4.8594356 -5.43262 -0.47867647 -7.62324 7.1155 -5.360854 -0.58630234 6.3307633 6.4690886 0.50723636 5.0968065 2.1931944 -2.1232042 3.4490287 -0.4720583 -0.55466974 -2.4357135 -1.200742 -0.027267892 -3.156065 -1.5033245 4.546626 2.2304184 -1.1048813 3.743661 -0.09445194 0.5289564 2.6283283 0.14412081 3.6324558 1.7656177 -0.48530877 -0.1984599 -3.7703779 -1.9972432 11.264889 10.968957 6.8402867 1.0761309 -3.5598078 1.785305 0.2806056 4.287562 -9.398273 3.0625694 -2.818536 17.998524 -4.1460347 -1.7541827 -10.079309 -2.5409398 -2.21992 1.1785088 4.7902436 -1.0277536 0.0012981296 -7.1569867 2.4379945 2.868146 -8.986882 -8.600264 -3.7670345 4.7532573 5.201379 -3.7794604 0.3690879 -0.23625097 3.22508 -5.1059318 -2.935276 1.1866033 -0.86083555 10.3553095 -7.1474433 -2.3626847 0.9521116 4.139512 7.573041 4.704956 0.6208411 -8.926516 -0.8517273 7.9341407 -10.069823 8.984331 9.115568 -4.493975 4.9171457 8.0627 1.1059611 -12.09361 1.823036 13.745373 4.73073 0.9316602 -1.1858557 4.7046733 4.688843 -4.5508914 0.28827736 3.4099088 8.119977 7.0709314 -12.080233 -3.225487 3.5657647 -7.791742 3.1308181 3.9103963 -5.5345464 -12.30326 4.0816555 -2.1359935 -0.80597013 10.92797 3.4348946 0.60826576 -6.892181 -3.1585402 -1.4374049 -3.9414713 -6.459523 3.3926966 -2.8587644 11.77925 0.1616481 -0.660349 -2.9942267 -3.9333782 0.118660145 8.658005 -4.205152 1.3156884 -2.5667853 4.1797967 4.331715 -6.339616 1.2069885 5.815176 1.3948083 -8.308668 -2.1485496 8.3422575 -0.13533509 -3.3041852 0.6585942 3.9433317 5.5200796 6.7943473 1.2728139 -0.3021418 -1.2921348 -4.35226 -0.72674614 5.2530036 -1.0414317 0.29711974 2.84631 6.2022905 -5.556729 4.868414 4.9242005 2.30255 1.3395269 -3.787084 -3.6136608 3.8009994 3.5540502 0.63077265 4.573443 1.4949408 -2.145921 5.5306277 3.886222 -1.9302638 0.22507703 -4.1209497 -2.918294 7.9679456 -10.059004 -8.276447 -0.68307304 -7.8182344 -4.575274 2.4204495 -0.48172587 0.59663546 1.3664124 2.8031077 7.593644 7.1771865 -2.8014545 2.426135 -1.197936 0.80587435 6.5677595 -0.80468893 -3.9077106 -1.3787985 -9.353574 -7.3675766 3.665659 3.680811 -2.3129525 3.4128869 2.7301264 -7.3254666 -0.28850725 5.9140615 11.290338 7.572267 4.5742073 -5.759987 -0.65139055 7.5121746 -8.12209 0.14992723 -5.165908 -3.3007646 -0.987216 -3.169073 2.2675583 -11.092048 -3.4370701 0.6639382 -2.459464 4.289492 2.9999268 4.3210273 -2.727964 -3.4040265 7.132867 14.822276 -2.8530664 2.496451 2.7491288 -1.4959373 -1.3898451 -11.963684 -4.8507323 -5.1483703 8.708447 8.645306 -6.435918 -6.303089 -0.91997224 9.568518 2.3835273 1.410397 -0.94331443 14.1033745 -6.3423424 1.4754517 -12.685174 1.5956839 -3.1516259 3.1936324 8.097256	(R,S,S,S)-nebivolol(1+) is an organic cation obtained by protonation of the secondary amino function of (R,S,S,S)-nebivolol. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R,S,S,S)-nebivolol. It is an enantiomer of a (S,R,R,R)-nebivolol(1+).
71306323	-5.00718 7.838015 1.9253073 -2.774105 0.8731385 -24.455738 -3.6156101 1.850496 10.825931 2.9790764 6.584642 -13.139724 -9.276213 19.719435 12.112517 -0.914982 10.871383 -7.1815534 -32.34453 14.185424 -8.509802 -18.627033 -7.594323 -9.705772 -5.126837 1.5891855 -0.40006697 11.7069435 -0.6298981 -6.024253 1.6669474 -0.9136417 7.462923 9.7905855 15.331863 3.6524034 -3.5013187 9.517716 3.2239606 -2.7872698 -10.072612 3.7563877 -3.6082582 -6.993999 1.9796832 -1.8926901 7.417287 0.61182374 3.1152947 24.127382 10.76598 -2.2606127 9.635802 3.758214 10.194279 3.60295 -9.781597 2.9721742 -5.2843146 -2.07316 -1.0417957 -8.011129 -2.0693226 4.657071 -4.9879155 -1.438101 3.5340168 5.915218 -3.3879664 -1.8115945 4.3765707 1.5324183 -7.862417 5.015805 -2.174784 -10.230461 -19.409382 20.866638 7.694008 9.3487835 -5.6509166 -10.590028 -3.4451232 1.8952482 5.2432876 -2.1564832 5.929766 -1.2898188 15.290275 -8.180258 -2.7463791 -8.542537 -1.5166935 0.9499981 1.9214623 -3.0166838 8.047968 3.5244026 -4.218058 -2.063176 6.9700065 -9.579558 -17.473337 -1.800545 14.153391 5.8642178 -0.65546274 -2.6957197 4.2141757 0.5817727 -10.80105 3.9673178 1.461867 -2.144378 19.616337 -12.699223 -2.6098275 1.5828879 11.605378 13.524873 12.643436 3.1311545 -14.616166 -6.215804 12.0371685 -21.925865 16.735115 11.207643 -17.13132 7.5990376 1.4143972 4.403791 -16.915037 11.46019 28.449001 10.438064 2.7890403 -7.7707787 14.627432 19.127295 -10.23596 -2.692744 0.71718836 8.545405 27.391438 -10.820791 -7.7045217 11.904547 -15.6463375 2.0509758 16.689232 -0.68609905 -22.071795 5.5088 -6.0758414 8.170152 20.127382 7.407692 13.908312 -12.910774 -15.681029 2.3727872 -7.383963 -4.63698 14.86303 -4.2836146 32.699345 10.2145605 -8.286986 -4.60081 6.6411257 11.505 12.578145 -4.9482493 -0.36432046 0.7229488 12.555458 9.1062 -6.1330223 3.5341072 -5.247568 -1.12919 -17.594957 -3.9912324 4.431246 -6.2336664 -3.0672326 -2.48196 1.090115 0.33144695 10.90854 2.7890804 2.843578 6.6092606 -6.814477 4.6158733 4.8497787 -1.3631742 -1.113668 -1.7876318 3.147088 -9.1609955 6.998063 12.834134 2.4199812 -1.2459576 -5.2758923 -1.5647885 3.988277 7.6815395 -0.8443531 4.220966 -6.673876 -2.9674377 0.2360761 7.465518 -1.8654381 5.7114224 1.4701959 -9.633604 -0.1304974 -10.403319 -5.4088435 4.4228415 -8.29738 -10.193716 1.357728 -1.6103597 6.923228 -3.581851 4.4212575 10.930344 5.6182837 -0.5195707 -7.933668 -1.1836067 6.6314187 1.0639448 -10.776583 -7.3440385 -2.6223176 -8.947619 -7.1027846 -0.78966993 9.868849 0.5834094 4.96729 -6.0145516 -4.3882046 -0.604787 3.6245172 9.184511 -1.6897395 5.698659 1.8738867 6.465657 3.0944178 -17.883501 -3.014817 -3.3993957 -7.370294 -9.007069 -3.2134256 5.362031 -7.2376966 -2.7812057 4.8844233 2.9406877 7.4761357 5.0118494 5.645086 -3.1845217 -0.6058933 12.548279 21.487255 10.168564 4.089396 -0.14361617 7.5227146 2.7582252 -8.539333 -10.494846 -3.9610825 6.4404993 12.795879 -11.985848 -1.5190848 -4.0664186 17.860014 5.7477207 2.2069342 -3.4524038 21.027548 -3.5058067 5.543124 -15.033866 1.3780739 -6.1654954 8.090179 6.5672803	Quercetin 4'-O-alpha-L-rhamnopyranosyl-3-O-beta-D-allopyranoside is a quercetin O-glycoside that consists of quercetin attached to a alpha-L-rhamnopyranosyl moiety at position 4' and a beta-D-allopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Acacia pennata, it exhibits inhibitory activity against cyclooxygenase 1 and 2. It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is an alpha-L-rhamnoside and a quercetin O-glycoside. It derives from a beta-D-allose.
46906037	-0.2925817 7.0550985 -1.3121349 -3.230543 1.0927347 -13.678147 -4.9639826 5.929741 0.6162672 5.949167 4.381789 -8.683337 -1.4259995 1.8963349 0.054697394 -6.0300145 -0.88544816 -0.33351615 -12.143652 6.658383 -9.717931 -8.966589 -7.1716456 -6.5767326 -1.5738109 2.2113984 0.5241372 5.358009 -2.6684458 -9.057462 -1.4546638 -5.5435557 1.8957993 7.7483387 8.466396 3.7609367 -1.5402889 6.4420795 1.505318 3.7783983 -3.4787166 0.93682086 0.8913851 -1.7191238 -6.5784674 0.24929345 1.9216208 1.4051615 -3.0599468 5.9584613 10.197311 -1.5195359 5.9643097 4.128474 3.996228 -2.8420355 0.70291644 -4.3366666 -5.5675206 -2.164051 2.869924 -2.7658246 3.6090517 1.9574637 -5.5913334 4.84102 3.0022576 5.3193803 0.009978563 -0.705747 2.7117574 4.368939 -9.147734 -0.567322 -4.901843 -4.0700607 -6.179059 4.0085335 3.6851003 7.622614 -5.901693 -8.13974 -2.1976082 6.0132823 3.45568 -5.509629 4.6221614 5.1150107 4.635563 -0.71694374 -1.4078138 0.6909924 -0.24367626 4.7315845 -5.140839 0.8226487 0.75214267 -2.1680355 -3.0900624 -1.8843286 1.4397786 0.17092632 -8.614671 -1.8843062 3.782433 -2.0303345 2.4629889 -4.333386 -1.4683135 6.2632513 -6.8112326 -3.2576337 -4.6835375 0.8229199 9.46392 -3.315762 3.7940986 1.6023312 5.961365 6.8346095 7.5135384 -2.896924 -8.452399 -4.2214737 6.134463 -9.58539 14.228624 9.232096 -0.4997714 5.632069 8.620553 1.1146626 -8.619648 9.061367 9.990875 1.0696532 2.314522 0.77439415 12.075614 6.239612 1.6742668 -4.521454 2.7778435 7.205491 14.035335 -5.296641 -0.7520628 11.115676 -6.9544044 0.075589284 5.6919193 -0.5516023 -11.729428 -1.7520179 -0.074234724 0.70476365 10.573565 4.0180306 6.787863 -4.573604 -9.136282 -0.483294 -8.686864 -5.6455035 5.00617 -8.914797 15.521675 6.4491553 -9.849435 -0.7526736 0.30126643 4.2482934 6.784873 -1.9507575 3.3268673 -3.8242934 9.544482 5.2955127 -2.4846766 -3.252276 3.7822022 0.42741278 -6.109899 -1.6670475 5.053132 -3.0049467 -7.650345 0.9346336 3.768471 1.8085115 12.800471 6.285807 -0.91999704 0.03138188 -7.9286265 2.3924463 4.025151 0.9272876 0.5001509 0.89078194 -4.575596 -7.609301 3.009636 8.156852 1.7418932 0.8085582 5.6412606 -2.1687996 5.2743444 6.089293 -0.048933122 3.3589144 0.5774693 1.7712603 2.8638368 2.211598 -4.426274 0.43654156 0.3292582 -4.0408916 0.27803725 -6.069086 -6.04097 0.6217915 -8.98044 -2.926978 -1.904118 -4.1568503 -3.8053312 0.14521433 -0.7733888 6.7223663 -2.4998004 -0.9519485 0.7215939 0.65324396 6.913363 -0.6300033 -1.39705 -2.1111765 4.0077386 -3.4971426 -5.609587 -1.3482505 1.129224 -4.441512 3.3568935 -0.58908266 -7.277576 -0.11962381 8.774619 4.703719 0.4832648 4.230503 0.13440265 5.048641 6.3849287 -10.554946 0.00061843544 -3.2184079 -0.76401484 -4.671944 -2.8147318 0.28688446 -1.304149 -0.84533095 1.9100811 3.3557642 6.6753635 1.289257 -0.90327364 1.1207309 3.994594 4.626221 9.960646 0.049546123 3.9108596 -1.3801799 -1.3386116 -1.0109656 -4.4757543 -3.8124015 -1.869762 1.266626 6.976798 -4.0152664 -2.24085 -1.1196454 4.590027 -0.36555412 7.5520635 -1.8590362 9.114454 -5.8335505 0.9481764 -10.464679 0.8863336 -1.0891933 3.3742106 4.5962696	Deaminohydroxyblasticidin S(1+) is conjugate acid of deaminohydroxyblasticidin S having an anionic carboxy group and protonated primary amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of a deaminohydroxyblasticidin S.
247304	3.5010662 3.6749897 -1.4364077 -2.164109 -1.466218 -5.4757605 -4.646836 -0.46900332 1.5889928 4.4368787 6.7274895 -6.087337 -0.7234956 10.897296 4.267761 2.215182 8.825348 -0.8190703 -8.03573 5.965122 -5.0924 -6.0428543 -4.214348 -3.1972237 -3.7740982 2.2745624 0.28675276 12.248088 -0.31414866 -2.5929267 1.562535 1.4897248 1.7908249 5.0920854 6.389833 -0.46119612 -0.25632444 3.6459482 -1.9504334 -1.4414504 -5.7908564 1.3910291 6.5180173 -2.665726 2.0495548 -3.0657964 5.306166 -3.3450742 -0.44752955 6.441741 4.1854734 -2.7055342 3.5489836 -0.22955164 0.8543584 6.0804915 -3.1067476 3.9890587 -1.6883953 0.18403065 1.296357 -4.6613836 -3.0738807 5.8992524 -1.6792858 -3.1876266 1.189603 3.6076033 0.5875131 -0.7963068 -1.4612682 1.8344506 -1.3958426 -0.41382742 2.5360026 -6.51353 -4.489886 9.207685 6.142949 4.646727 -0.8851119 -2.8020866 -1.5483334 4.215626 2.464031 -5.888391 2.7222733 -4.24364 11.083677 -4.4525123 3.171307 -4.4687276 -3.2847214 1.5010747 -0.6362654 3.144039 -0.7453003 0.9936563 -4.599608 -0.8687182 2.0358965 -9.100063 -8.701914 0.3928087 7.0868225 2.8151004 -5.9314537 -5.9704676 -3.09978 3.9102156 -6.05808 0.8637156 5.029925 -0.070945635 7.637287 -6.616749 0.22123718 -1.0337924 4.1595435 7.0445437 3.1482491 2.286286 -4.2976685 -2.670264 7.971326 -8.592972 7.1425695 4.2050986 -5.293005 5.5426607 1.4197793 1.7412966 -9.188748 0.14445193 9.113687 5.163575 3.3703003 0.740834 5.795334 6.7363806 -6.078619 -0.08926786 0.8098018 3.968711 2.4909735 -4.104359 -4.5492806 2.8945725 -5.212107 1.9921552 0.76359046 -1.9459361 -7.702625 2.4156415 1.536893 0.3969713 6.28685 2.1144032 2.6782289 -5.011558 -5.4937906 0.93090504 -4.88519 -3.0812805 -4.7708683 -2.973114 8.9874115 1.9318933 -2.1615658 -3.6281612 -2.2531981 1.8447797 3.5491245 -0.5120007 -1.674611 -1.911706 -0.5995682 5.1667557 -2.69256 4.64195 0.25565484 2.6203861 -7.950529 -1.6112851 5.0688167 -2.008266 -1.7019515 -0.42738727 0.55104697 3.1330328 6.0633817 2.8966756 3.6972733 -3.1786332 -1.9155325 1.658947 4.846831 -1.4902691 0.9257009 1.8047141 5.1177745 -2.2364955 4.699185 4.244331 2.9317417 3.1200204 0.3845271 -0.48892665 1.47698 4.6021967 -0.7535715 1.8176016 -3.252121 -3.8972578 2.7630906 2.2977364 -0.04961154 -1.6401362 -1.3595284 -1.0871022 5.2135572 -7.1180816 -3.7641435 -0.20917918 -0.12053105 -5.6407228 -0.017790148 -1.3859456 0.1065471 0.7095298 1.1145005 1.6895959 4.776437 -0.38529646 -1.1678852 2.673279 0.8568159 2.1529272 -0.5872921 -5.1332016 -3.9728618 -5.0257187 -5.0179353 2.0030644 -2.9119587 -1.2090735 1.0943574 3.251378 -1.4940977 -2.8694947 1.6598017 4.1603007 0.004436083 3.649257 -1.2518542 4.7744927 4.096781 -5.686672 0.744456 -0.39138588 -4.546159 -0.5024517 -4.304761 0.6184594 -7.867588 -3.561226 0.5789944 -1.3775028 3.8671446 2.1426206 -0.2633984 -2.3142889 -3.0120826 8.288194 8.122397 -2.7606049 0.29364312 0.12900025 -1.2899332 -4.754058 -8.837327 -6.1199546 -1.1520469 2.2963965 2.2207527 -7.808051 -6.2920156 -2.187976 8.628268 3.5188408 -0.1955261 -1.5092111 9.506638 0.17981991 -0.61608696 -7.823155 2.5845737 -4.2613087 2.0895205 4.893279	2-hydroxy-17beta-estradiol is a 2-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 2. It has a role as a prodrug, a metabolite, a carcinogenic agent, a human metabolite and a mouse metabolite. It is a 2-hydroxy steroid and a 17beta-hydroxy steroid. It derives from a 17beta-estradiol.
18755618	-1.6621842 3.5341136 0.23029056 -1.1582832 2.008047 -2.5284798 -6.5195055 0.15568477 -3.8273993 4.1837115 4.384264 -3.3019898 -1.3095759 5.8231983 -0.7519333 0.33318698 4.2762456 -1.0282884 -6.106775 3.4294453 -7.5879216 -0.36651248 1.7164783 -5.7828617 -2.3118658 0.5786249 0.8207163 4.3034186 0.25896305 -1.197412 -2.566516 0.9779777 1.9829788 3.423502 -0.5497849 2.3754714 5.537196 2.332315 -1.9715148 0.118983746 -3.3104863 -1.8105689 1.2632459 -2.1913135 -4.61136 -2.107811 4.502958 -2.267116 0.7675758 1.393929 3.1792939 3.8764038 3.5095272 -0.67362034 -1.9237655 0.96492904 0.29909766 -4.3147635 -2.6978152 -1.7757498 1.2263889 -0.57718277 0.8394737 1.3166798 1.6769375 0.9140049 0.6878543 -0.35590145 1.9991792 0.78926325 -1.8728528 2.9070168 -0.091534875 1.7298338 -2.349769 -2.3988225 0.44338873 3.5294952 5.09074 -0.19799457 4.308824 -1.6316788 0.31397885 -0.9937965 1.7105494 -1.7742347 2.2523606 0.45618019 7.001789 -0.23431242 -3.6773505 -5.7754188 1.9016931 -0.6071754 0.6558114 0.48196614 2.1188774 -0.06835048 -3.2819586 2.9013476 1.4776833 -0.13287157 -0.14626324 -1.3209615 -1.7864258 3.6573348 0.94972926 2.128612 2.0559108 3.230571 -4.00321 -1.2967584 -1.7978605 -2.7937515 0.20766404 -3.6521358 -1.9003348 1.1502743 0.07686946 2.896819 4.2587414 -2.3492362 -5.2810082 -1.8452731 1.8212175 -5.0813437 4.847857 5.7230415 0.7228875 2.9182596 4.562246 -2.9293876 -6.7689466 3.4063356 4.6643453 3.8379858 -0.5493097 -3.0383925 2.4013681 1.3317565 -2.8394656 2.4814124 3.1372304 5.1757627 7.420781 -8.591831 -3.304181 4.113815 -5.349061 3.6383722 3.9186485 -5.5805535 -4.0041947 3.3288827 -2.9082544 -0.29256308 3.4693258 4.0143676 2.63175 -2.7547345 -0.5012297 -0.57549053 -2.4530945 -1.8231784 0.4874495 -0.98705536 7.387768 0.24514602 -1.8994986 -1.1081767 -0.8048673 0.47306505 5.841313 -0.31412792 4.7591376 -5.0384235 6.6768384 0.66367215 -4.7193503 -0.19177473 6.854161 0.7422135 -2.6964526 -1.849729 5.8242893 0.7631777 -4.552721 1.6078123 1.9308778 2.3304048 8.28296 2.393368 -0.7566667 -4.2545404 -1.357931 -0.17047386 1.5539823 0.28789705 -1.2924576 2.7397556 0.68033314 -2.452423 1.4793236 1.9195943 -0.5542551 0.6732559 -2.5529969 -2.410711 3.5747242 2.303607 -2.2590795 3.9413037 1.3231934 1.2031345 3.9082274 1.7229885 -4.2197742 3.093583 -2.6433504 -2.81294 2.8924983 -4.562854 -4.983201 -3.010642 -5.7821765 -0.77264047 1.560919 0.3042826 1.3547258 -1.3993764 2.668599 8.463241 1.4786443 -1.9539564 -1.216383 2.0017283 -0.35760728 2.692451 1.3217564 -0.11886197 0.53683496 -1.8971791 -0.8877247 3.5668657 1.0299147 -0.24520452 4.072599 1.7350397 -5.1163683 1.6125412 2.2728598 6.2230477 5.415593 -0.60480505 -4.967757 -0.34125316 2.9014323 -5.5982323 -0.46212432 -3.608263 -1.5501972 0.044613168 -3.0219612 0.6646588 -3.3251622 -2.3991277 1.4166654 -1.006841 1.9946103 1.7923824 1.4719844 -0.859388 2.7196386 3.3860447 10.104892 -1.3990407 1.1569152 1.2075256 -0.20388973 -1.72695 -6.304222 -2.724042 -6.324849 2.779057 4.4147167 -1.1391081 0.08150001 -4.2847266 1.9086217 2.6743765 3.103792 2.9145243 5.082778 -2.0035753 2.8872802 -5.5964417 0.5123679 4.2924128 2.0300782 3.684575	3-[3-(trifluoromethyl)phenyl]propan-1-ol is an organofluorine compound that is 3-phenylpropan-1-ol bearing a trifluoromethyl group at position 3 on the phenyl ring. It is an organofluorine compound and a member of propan-1-ols.
29986850	-1.2533258 6.7281885 0.69476795 -3.8529668 1.279628 -16.942045 -4.6119027 2.4348073 0.84407187 3.267959 7.6284633 -9.371998 -0.91470546 9.643909 7.495586 -1.3952649 4.5734873 -2.4020119 -17.066513 9.109024 -6.38968 -9.533377 -2.7393858 -9.832161 -2.6118212 0.9010756 1.9310906 9.009879 -2.6618643 -4.2220793 -0.30673248 -0.93544567 4.7744565 6.3413167 7.385481 3.6782076 1.3014681 5.140641 2.391343 -0.20086667 -6.7041707 3.2256207 -0.16740699 -5.030497 0.7297394 -1.3130549 6.0645485 -1.021858 -0.34827968 10.856482 8.074802 0.2153694 3.4775617 2.25188 3.5671105 1.5875176 -7.293399 0.97767276 -1.7353922 -0.73722047 -1.4578452 -2.7056322 -1.4732985 2.5715222 -2.7823598 0.875305 1.064329 1.1238755 -1.412516 -2.3459935 3.771079 2.8056636 -5.246688 2.4028172 -3.0600145 -7.174815 -12.83086 12.445702 6.2550592 7.9867187 -0.116773635 -6.798399 -1.9506102 0.92938375 1.7303166 -2.631664 0.44704512 -1.273675 9.220975 -4.6971097 -1.076832 -7.328006 -0.75041574 1.7947736 0.46301368 -3.5189302 4.3867874 1.1075025 -7.3382187 -1.0439899 3.5318546 -5.6232443 -9.895774 -0.9922925 6.8408685 3.9109766 -1.3882736 -4.9212785 2.688361 0.64829373 -5.0911818 -0.98177695 -1.2087612 -3.4256399 10.461664 -7.30072 1.2017189 3.7689822 5.6111865 8.725194 6.614465 -0.4864788 -6.825703 -4.7033677 9.969227 -13.3838215 9.328644 9.10976 -7.759357 3.0359576 1.4971449 1.5739052 -10.591629 3.0317934 14.932188 6.719815 0.28632677 -6.404646 8.579577 10.2287655 -4.664425 0.76530427 1.3299558 4.102686 16.97371 -10.739263 -5.3653073 5.720705 -8.594852 2.230761 11.195741 -3.0288353 -13.389212 2.8348947 -1.7641335 4.6918416 9.470691 2.4000244 7.9438033 -8.936166 -8.801803 0.43965888 -2.8124228 -2.6333992 9.380505 -2.3967 19.020338 7.08537 -5.68739 -4.5884857 2.47359 5.5599647 8.434306 -1.4829473 0.88005173 -1.0023285 8.797127 3.3246582 -5.9575753 2.590647 1.084088 -0.86498046 -13.017455 -3.3929276 3.6895008 -2.3039255 -5.278171 -3.0505502 -1.7435746 0.1253433 9.801606 0.64998394 2.765954 2.7370214 -4.1103597 2.5385275 7.2565384 -0.24318488 0.60697293 -1.0902013 2.1828976 -6.822316 4.227589 6.772717 0.81613827 -1.0049591 -1.13916 -2.3395512 5.753506 4.4177837 -0.25874603 5.1125526 -0.66343987 -1.9671488 4.041701 3.534602 -2.228343 0.5592523 1.3973624 -5.865014 0.77069896 -7.2364287 -8.487233 1.1174792 -6.2126045 -3.4439898 1.0609202 -0.16075763 2.0158553 -1.9291071 3.4221683 10.76338 3.6108313 -1.9565525 -5.008299 -0.39840442 0.8400547 0.4240385 -4.867443 -4.4843416 -1.8947756 -4.5464544 -2.8494658 0.46630996 3.1516855 -0.4128129 1.3798798 -2.4249923 -4.3955626 0.8092532 2.842731 7.4347324 -1.4705632 2.8449745 -0.6515298 2.916269 4.0058513 -8.719611 -2.3782315 -3.787827 -3.3315356 -6.626236 -5.1746483 2.6709816 -7.5427094 -1.1486635 3.5698094 1.5149899 4.162358 2.996769 1.2291362 -2.317552 0.62717545 9.138038 11.558594 3.3182504 2.66632 3.6425362 3.643694 1.5525377 -6.5293865 -6.6800404 -2.0778763 5.607386 7.5655956 -6.4935303 1.889185 -2.2600555 9.371164 3.9108143 2.161992 -1.7389742 11.050499 -1.525417 2.4250154 -9.529555 1.8079495 -3.9856477 5.4069333 4.589354	Cis-resveratrol 3-O-glucuronide is a stilbenol that is cis-resveratrol attached to a beta-D-glucopyranosiduronic acid residue at position 3 via a glycosidic linkage. It has a role as a mouse metabolite and a human metabolite. It is a stilbenol and a beta-D-glucosiduronic acid. It derives from a cis-resveratrol.
12019	0.9050955 0.9884057 -0.2701287 -1.2295747 0.14055672 -1.0964606 -2.0087504 -0.042913463 -2.6270192 0.8608376 2.0744839 -3.632555 0.6330029 0.19330055 -1.1048633 -1.3858691 -0.7103876 -0.9883097 -2.4833694 0.9497433 -1.665212 -1.1510748 0.07805118 -1.694473 -0.55404127 0.55096895 -0.22481859 1.5650826 -1.0373986 -1.7980845 0.6606798 -1.7394859 -1.5065379 1.6238897 2.2347698 0.2552539 -1.4821038 1.7620561 0.44690636 1.1772672 -0.780296 -0.9179059 -0.5244508 -0.7150658 -2.1542687 -0.42827672 -0.79387176 0.5279136 0.3193039 2.225219 0.9185 0.5413543 0.07336907 1.28639 -0.38623556 -0.413844 1.0276047 -0.42036927 -1.3897834 -1.6232656 -0.97106826 -2.6411328 2.0043013 3.7025008 0.2292422 0.70179677 1.1824518 0.6908248 -0.8981703 0.5903684 -0.9049748 0.47970983 -2.0681524 -0.6491874 -0.30966714 0.27465123 0.027630802 1.3776578 0.07955923 0.8682096 -1.3154308 0.76526415 -0.53418946 2.3857098 1.2755809 -0.9904239 0.8642999 -0.41609445 2.67729 -0.33713573 0.2106156 0.69378996 -0.67593896 -0.20336118 0.080267094 1.6065935 -0.022416614 1.234505 0.1084127 0.4309218 0.97783566 0.2571882 -0.6230083 -0.086113535 -0.60510486 0.06766597 0.66116667 0.76098347 -1.1027638 1.0388172 -0.90572935 -1.4329975 -2.4748578 -0.62137985 0.6250899 0.20678979 0.9369186 2.0382044 1.3352283 1.7457645 1.3610137 -0.00085523725 -1.5920341 0.8327065 0.8462435 -1.741484 1.8921282 1.9742434 0.5667411 0.19609252 3.700327 -0.5290532 -1.5635803 2.2328525 1.3000731 -0.6648821 0.12164572 0.7254431 2.5821683 -0.081927285 -0.9616412 -0.203141 -1.1603749 0.5533143 1.8502173 -2.6050122 -0.5702128 1.3506262 -1.1180282 0.94252706 -0.51891845 -0.00209257 -2.4617772 0.90124476 -0.35886866 -0.24988638 1.2154646 1.7563415 1.8376665 -1.0728484 -1.6360118 -0.15452462 -1.4778774 -1.912322 1.2644763 -0.6807132 2.3555734 1.8812497 -1.1813128 0.11047259 -0.3850235 2.7135682 -0.009941685 1.047097 -1.3737347 -0.37129116 2.9915307 2.2336392 -2.1706676 -3.9834328 0.7336273 0.25008637 -1.3820446 -0.25884855 2.6014793 0.3623885 -0.91642696 0.010828352 1.4539249 1.7183244 0.5689343 2.2763722 -0.36455256 -0.3968712 0.57314515 0.009573638 1.037461 0.931504 0.4016127 -0.051800907 0.21414143 -1.0766537 1.0274324 1.0003761 0.25236392 -0.24441038 0.48556432 0.021070927 0.6249267 0.906706 -0.24582586 -0.1694811 0.97092795 -0.34258097 0.52114284 1.1525433 -0.6843132 -0.82858706 0.17336911 -0.39003956 -0.8364235 -0.14516626 -1.1786715 1.380951 -4.0240707 0.8237985 -1.67157 -0.027880423 -1.4721555 1.1985155 -0.08872004 0.7825415 -0.701572 -1.7425052 1.7427837 1.1369138 2.2613158 -0.54731625 -0.26920015 -0.416871 -0.6261741 0.79548514 2.0484867 -0.07796854 0.4524796 -0.09136096 0.0043813884 -0.9109154 -1.5458345 0.21954507 0.991596 0.43427467 -0.65799826 0.12689914 -0.0011449307 -0.24730894 0.78827816 -0.3101987 -0.36812675 -0.2888081 0.5900792 -0.44258082 -0.80925083 -0.80139244 2.4118764 0.63094056 1.1896551 0.25245994 2.3503146 0.4340224 0.04245603 -1.6917154 0.25394002 -0.82292116 0.97306615 -0.472777 0.28811115 0.13751853 1.6957245 -0.8181922 -1.1389595 -0.23348072 0.11553073 1.6605415 2.243956 0.43908817 0.90413195 -0.11648129 0.72675264 -0.19124454 2.6333578 0.50992024 1.1516067 -1.6238053 -0.34355426 -2.7369504 -0.062359266 0.88014066 -1.0882382 1.449874	Pentan-3-amine is a primary aliphatic amine that is pentane substituted by an amino group at position 3. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a pentane.
5460331	-0.3735566 6.7279196 1.2486267 -4.826987 2.257696 -12.1663065 1.3386226 5.333084 -2.582851 4.314878 6.8654056 -8.586895 -0.38269937 0.4871816 1.4287314 -5.7338686 -1.3802353 -0.381714 -12.424377 8.025682 -10.850007 -7.2084827 -6.5871873 -11.29112 -4.351098 6.1932607 3.4747043 8.773841 -7.296563 -5.490073 -2.6452558 -3.639109 0.19982414 10.655609 6.479719 6.5158863 -4.5375257 11.400484 -1.7342149 5.888086 -3.323885 -3.355655 0.3133648 1.2609341 -11.877721 -1.0099801 2.8915553 0.122675985 -3.68516 7.932108 7.7008433 3.2984014 5.677815 6.7165594 6.940663 -1.9670213 1.0727458 2.4630985 -1.7249873 -5.7793884 -0.45440173 -8.265236 4.775907 11.047496 -3.8250835 2.3956628 2.3246057 2.0822284 1.7203078 0.88048345 1.6999393 3.3631685 -6.801682 2.2400188 -2.7343147 -2.2184825 -7.1873703 4.9096813 0.72824293 5.7469506 -5.349072 -3.6397777 -3.0067306 5.9002614 2.334531 -3.7824292 -1.5335153 4.807688 9.455295 -1.506546 -1.085125 2.2937362 0.79953897 4.813389 -1.6339658 0.10080395 5.7143865 -2.871953 0.5818571 5.3895063 2.137484 6.2626767 -5.9748254 -0.3252792 -4.068634 -1.2727773 -2.5170736 0.28143814 2.274523 8.908411 -9.814343 -1.7946346 -6.344759 0.17721282 0.58740246 -1.8111451 0.26503646 2.8803594 1.9983981 10.761345 7.3078933 2.9249158 -9.84493 -2.4111543 4.529694 -9.193228 13.551206 7.2004027 -1.7036052 5.249748 10.490189 -1.8342503 -4.6866646 9.046802 7.475153 -2.4364471 4.028959 1.0019137 13.88665 3.0338283 -4.3897657 0.3791362 1.596847 6.7107587 14.758946 -11.132311 -5.432205 10.897418 -6.7115216 1.4338926 5.5751505 -1.73998 -5.255153 1.0463513 -3.1023355 2.9398186 6.792238 7.020167 11.9391 -4.093017 -9.6217575 1.7486218 -7.9208736 -5.0097837 3.7956796 -4.638481 10.66574 6.432195 -7.6410265 1.6093528 2.384528 7.0703654 3.1520019 0.055269178 -1.939641 -2.5089831 16.134228 8.618722 -8.293132 -10.004511 2.4448888 1.6899066 -5.594324 2.2510858 7.5591936 6.6989536 -1.5318084 -1.0492064 4.9521294 5.3415723 7.443915 10.701516 3.0426748 -3.3374696 -3.1400008 0.9965426 3.7971296 4.5773683 1.7977765 -2.7030022 -8.53269 -5.9135485 6.814989 7.8090954 0.26960012 -0.70457053 1.693743 2.2495363 3.8866978 5.015346 -1.8704789 -0.41094086 0.4772786 -3.1686566 3.8714828 2.7006402 -7.949558 -0.56433547 6.1951895 -0.56686944 -4.299344 3.6494865 -5.6911545 5.939779 -12.177106 -2.6162043 -4.0319233 4.434855 -5.0631022 5.345635 0.6118929 6.3054547 -7.116944 -2.2264597 0.882127 1.086156 9.290299 -0.26049915 -4.6816535 -0.13784993 1.9420042 0.66182953 1.3132949 -2.928203 2.8151236 -1.0195101 2.9235053 -6.116688 -4.938783 1.0374389 7.0976624 1.9339498 0.13189006 2.1537726 -2.7040014 -1.1137444 5.9799933 -7.861875 -2.380861 -0.7831552 2.0873675 -6.976081 -1.511085 -1.3473898 5.003857 -1.6331099 6.452872 -0.47644362 7.2284493 -3.39324 -2.7851458 -1.503109 5.0554223 4.4978294 9.154046 5.371726 -2.717212 -6.4013276 2.4375126 -4.5543184 -3.5919728 -2.305476 -2.9236445 2.331977 11.042744 -1.6856967 3.1364276 0.8991396 8.256027 1.3223917 12.297587 -3.8658063 6.884538 -4.2231793 -0.06716046 -8.015731 -0.77975816 0.8284705 7.877079 3.8217099	CoM-S-S-CoB is an organic disulfide and a S-substituted coenzyme M. It derives from an O-phospho-L-threonine. It is a conjugate acid of a CoM-S-S-CoB(4-).
442158	0.15566841 5.516181 -2.5595913 -0.7838416 -1.8336102 -5.758668 -10.389125 -2.5165737 -2.1751044 3.1973639 12.578068 -12.252142 0.20348676 20.091196 7.2352624 3.576389 9.733594 2.5124347 -13.260107 10.861567 -5.5270586 -3.8361113 -3.1288013 -9.063455 -3.228802 2.7507455 -3.1218596 17.140583 -1.4980701 -1.9480691 5.0380483 -2.8329048 4.6521664 8.769651 5.876614 1.62687 -0.42299446 3.8194067 0.22856918 -5.108478 -3.8862612 1.5218594 0.42735273 -7.6144814 5.3426375 -8.766114 8.466106 -8.952944 5.061515 6.845071 5.978945 -6.5954084 5.0443516 4.5271873 -0.3425383 4.327815 -6.5279446 -0.89021546 -7.044896 -3.1630907 -4.631867 -3.6239371 -6.245523 11.09856 2.1103983 -7.8567295 1.1031508 1.7679876 0.476846 3.1209433 0.68559563 0.3482947 -1.2381195 -1.9119039 1.754628 -5.1888638 -9.733299 17.450165 13.228765 9.179992 -1.8590504 -6.6354218 -0.77358735 5.733646 3.3515155 -5.0534797 -0.9773587 -8.3854685 20.341595 -8.726175 -0.4553563 -4.4360824 -0.4583289 -2.0589838 -0.033628628 7.5804124 -1.1779486 0.9372865 -1.1391582 -2.0646894 2.3551047 -13.471321 -11.794618 -3.555797 7.840787 5.238211 -1.6955458 -9.926248 -0.6859862 7.1284876 -5.0316215 -3.2193255 -4.073296 -1.4526507 13.405032 -6.8628254 0.63632476 0.901206 6.8146033 7.1228027 6.094823 1.9203141 -6.691456 0.40413812 13.750938 -14.983557 13.447873 7.4307404 -5.9760656 7.7237873 4.875643 0.56940717 -16.786642 5.107889 15.645028 7.598344 4.4142227 0.5018993 7.3607945 10.753217 -7.0900865 -2.4209175 -2.0948098 6.1064577 7.6048884 -6.5557833 -5.1678176 4.3562784 -7.5132318 4.649798 4.8701544 -1.2092791 -18.220646 1.8848207 -3.3754344 1.9661297 10.804831 1.7388613 4.8740463 -9.496721 -10.804904 0.51818836 -9.267524 -3.787455 5.8061237 -7.5609155 13.110281 9.184035 -5.0787153 -3.7452395 -0.3915106 2.7916818 6.349812 -2.5611718 1.6868843 -2.0151093 1.1750066 8.66481 -5.608943 4.6685266 4.409708 1.1819205 -8.173487 -3.8266413 9.255566 -7.34258 -5.1103096 4.3265576 -0.043542914 5.11584 4.549339 -0.2961921 3.8534667 -2.0167515 -6.3210883 1.3142755 3.1025174 -5.383645 1.691416 1.3496587 9.769231 -5.0974326 6.174991 3.9710312 3.2778127 2.163702 -1.6301547 -2.04127 0.8787212 5.6164575 -1.2800127 4.8259873 2.1320481 -2.0525954 7.5216866 2.2840893 1.3133087 0.9467659 -3.2391934 -1.3047459 9.658142 -12.621971 -6.0515637 -0.60472286 -9.029699 -5.972676 6.1225705 -5.727794 -0.15938382 -4.9760804 4.5134315 6.2667127 3.4578838 -3.28166 0.11743931 3.6852505 -0.74300194 2.7571547 -0.79992616 -2.7264278 -1.3547121 -10.404088 -6.831624 0.8912914 -1.2133143 -3.078891 5.6152506 1.581806 -2.6420627 -0.2904177 3.127453 7.4651346 8.41489 1.1958852 -3.398636 -0.23551315 4.1642566 -10.747934 0.06567566 -6.5718484 -4.9904485 -5.35419 -8.597706 3.5423336 -12.058569 -2.0170393 -3.7396917 -0.32747 4.006937 6.656895 1.2491935 -5.8984303 -0.21455128 11.747229 13.471939 -7.2227793 4.2608366 2.5776827 -1.0146925 -5.668069 -15.725401 -8.361812 -11.283779 7.747469 9.158884 -9.733896 2.0579538 -1.7346039 8.717495 -0.02443993 -0.058034718 -1.631103 14.615057 -4.5312796 2.8374655 -8.791069 1.9068782 -4.89926 1.5655335 8.695485	Alangicine is an isoquinoline alkaloid that is 1',2'-didehydroemetan bearing two hydroxy substituents at positions 6' and 9 as well as three methoxy substituents at positions 7', 10 and 11. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, a pyridoisoquinoline, a polyphenol and an aromatic ether. It derives from a hydride of an emetan.
441145	3.9765399 7.5678887 -0.06017697 -5.094158 -9.818265 -12.509542 -8.360782 -4.4049964 4.457317 9.458728 9.160793 -4.767742 -7.057565 15.023669 2.2961478 0.12359324 14.198509 -3.9409835 -25.637726 9.810505 -7.6708603 -21.584194 -15.949537 0.79923254 -15.03208 4.034413 -0.42895025 18.907585 -0.12835994 -11.761499 6.3878765 -5.762007 -3.7181025 11.40855 23.832893 -1.2670753 -4.5806084 11.83284 -7.6814437 -2.3826835 -10.622042 8.057457 10.889399 -6.119258 -3.3383 -9.308893 -0.076042354 1.4237496 -1.6119807 14.826562 10.866733 -8.6624365 9.163493 -1.2193639 7.706749 10.718328 -5.16074 12.860657 -4.9131756 -1.5482408 9.236521 -11.917046 -0.4377221 27.097569 -6.238918 -4.37611 8.579358 8.440133 4.878372 -8.282438 -7.713345 5.6274085 -14.0100765 0.61619896 7.15798 -4.0560474 -8.082136 17.48276 2.2970197 10.370471 -12.521523 -0.4355601 2.1460748 12.930218 4.0908394 -11.878063 8.541772 -7.4424195 21.726156 -5.6076465 2.418257 -0.15968928 -4.78528 2.7274203 -6.5780916 9.974467 0.27459607 5.557995 -1.9987314 -5.6698923 9.430294 -11.751327 -12.18571 -1.8281211 12.194129 8.431148 -5.847816 -7.695829 -7.0813365 10.10101 -7.5085607 1.3332841 2.2960334 -3.51182 18.612402 -10.240108 -3.1097915 3.2686503 11.230137 10.075822 2.5450275 7.3687744 -9.2818985 0.31914946 12.551035 -24.572697 20.29861 9.196323 -9.601838 12.064597 3.5984654 6.4214635 -21.296577 15.155762 23.446873 1.8658218 6.297579 4.8247085 18.674458 12.983299 -5.5335827 -2.3971987 -1.8973932 5.642909 7.5787625 -11.8471775 -11.584703 14.592461 -11.863521 -2.0809376 -4.2342725 2.529007 -15.943715 7.8537993 5.7858725 -1.8409851 14.2004 11.52919 13.922891 -9.632705 -15.729042 0.39597908 -8.296808 -7.48877 -6.2425375 -0.3715467 25.916433 10.840796 -15.494297 -3.1945584 4.821039 14.164841 1.9394674 1.7260662 -11.0223465 -3.168682 9.234024 16.41383 -4.9358554 -2.407088 -10.628315 2.9925852 -15.243126 3.7923725 5.5969796 -0.802753 -4.9046674 1.5675446 6.059627 2.6448047 10.12407 8.736211 2.9771404 -3.8243272 9.181702 1.569696 12.304599 0.19019562 6.168537 6.6565294 3.9038725 5.301717 5.5155926 18.58194 7.3912 0.85585815 6.131343 -2.4952166 4.0404587 6.9337873 5.5629654 -7.442069 -8.085248 -12.373709 -0.12537229 6.4484987 2.078478 -1.0947738 2.6091328 0.039116573 2.3177555 -8.458685 -3.0469947 6.272569 -9.190612 -9.257486 -10.364306 4.6013117 0.38233176 10.107212 3.7598577 -0.6299334 6.002088 1.334802 2.6336648 -0.46798798 6.9660563 1.8306746 -12.387155 -15.066723 -5.2073436 -0.69063747 -8.572471 2.004009 1.8286545 -4.4241495 -1.5911579 -0.35480055 -8.039958 -12.329221 9.149816 2.1113305 -4.113375 8.444572 6.0009522 8.425625 5.028165 -7.3109903 -2.6838188 4.323147 -13.133779 1.1311407 -5.3723273 -0.8836613 -3.1682043 -5.1441903 4.169932 -3.6573532 10.469722 -2.3380892 0.28911698 -6.990342 -4.5972223 4.0543513 16.43282 4.8737216 -0.18254627 -0.5905766 -4.606939 -0.91981953 -13.850661 -3.49423 -1.1924254 10.211423 5.3994856 -11.3779 -19.229849 -2.4938602 15.434767 7.6430306 6.5384936 -8.733508 26.214794 -4.4055023 -7.183973 -24.975477 -0.6155906 -6.337911 3.8085084 10.695961	Monensin A is a spiroketal, monensin A is the major component of monensin, a mixture of antibiotic substances produced by Streptomyces cinnamonensis. An antiprotozoal, it is used as the sodium salt as a feed additive for the prevention of coccidiosis in poultry and as a growth promoter in cattle. It has a role as a coccidiostat, an antifungal agent and an ionophore. It is a monocarboxylic acid, a cyclic hemiketal, a spiroketal and a polyether antibiotic.
121225537	6.6925645 5.1002426 0.5792774 -5.9783845 -5.918081 -5.0149903 -7.552777 1.286092 -5.059602 8.353972 13.991639 -5.8139954 6.0702553 7.1238585 5.449872 -6.321461 7.3946204 -0.7792262 -8.993829 2.900631 -1.495811 -8.875237 -3.7281046 -6.0898094 -6.1394973 1.4577594 6.2959623 14.568186 -2.693157 -9.436251 -1.8663478 -0.44194883 -1.306176 4.504347 10.627569 3.9015572 3.1213548 1.8934909 1.1984375 1.5557903 1.2602994 1.3538744 5.500928 -5.7667584 0.0488514 3.465809 0.47403735 -3.2510476 -0.9626429 -1.6260389 9.054078 -2.0200906 1.8084465 3.5434034 0.18778135 2.3596632 -2.317771 1.6158262 -0.09995985 -2.2075236 6.126071 -0.9265737 -2.8379796 6.6660376 -2.7939007 1.9026029 2.2810993 3.1990416 3.2666376 -6.7430515 4.6701293 0.9969999 -11.100827 -2.9757314 -3.1336708 -3.109654 -6.7103076 6.205631 5.4553466 5.1046987 -2.510449 -2.1143122 -0.78173316 7.2280645 1.1284988 -2.5389285 -5.684338 -4.8650045 5.807522 -2.260276 0.52239805 -0.21078531 3.9818025 2.578806 -1.2131183 2.462672 1.3351436 0.125209 -5.5157957 -0.6608898 3.5692794 -7.7829466 -4.049439 -1.0486106 -0.6386212 3.931159 -1.8371096 -5.2240157 2.2277215 2.7729704 -3.1167443 2.4009955 -8.789599 -6.503456 3.3449585 -3.755364 -1.8377255 4.231995 3.9271922 8.740584 6.3567357 -2.3741784 6.034418 -0.54251295 6.210081 -11.222751 7.8496737 3.8152218 -2.0522792 5.614141 1.8735645 -1.3533328 -9.4370985 2.455655 5.3993845 0.9570083 -0.14337438 -1.8504361 10.384322 8.559023 -0.5107335 0.7242813 -0.07689856 4.3454847 4.966322 -14.406179 -5.6983833 3.8150055 -2.4231725 -3.4233246 -4.9651966 -2.3126383 -8.384561 3.0777876 4.593169 -4.7362266 -1.6785201 4.985665 7.510164 -5.563283 -5.2530017 5.70238 0.7384563 -4.5766077 2.706897 0.9435629 2.795058 8.827103 -6.6543617 -1.0289078 0.4735472 9.827008 -0.52371526 4.6033487 -2.7078319 -0.87931806 3.996252 4.333464 -0.9959116 -0.593344 2.7505827 -0.09342578 -8.470875 -2.376416 0.27247965 -1.4195337 -11.301098 3.7733605 -2.4546921 0.6467396 5.8398046 6.1009474 3.3400152 -2.8474736 4.248393 2.7170627 9.22318 -3.5391665 3.9648342 2.816798 2.6021974 0.66740096 0.8779119 4.356516 -2.8745534 -1.107948 4.98977 -4.651636 6.071305 -0.8775147 -2.2144268 5.0059743 4.0015526 -2.7080173 6.087056 -3.016486 0.24521522 -3.6002922 1.3548241 0.41365665 3.6753204 2.3742583 -7.100994 0.07667678 -4.656826 2.4818568 1.43079 1.2940396 1.6811279 3.2845962 1.0744202 6.8852854 0.72876203 -6.4310164 1.3527864 -3.2429485 -1.5260499 -5.4500194 -4.019947 -8.419095 -1.8322438 0.94610727 -2.5700047 -1.9705303 -2.848869 2.342176 -1.7562774 3.3034182 -5.0309544 1.4666693 1.9319619 3.21517 0.32678124 0.6788357 0.3546825 -0.97610795 6.051434 -0.3854796 -0.41746715 -5.568543 -1.6547493 -4.032018 -7.165596 -0.49094343 -5.242208 4.265046 5.2540545 1.0238053 3.684289 -1.8249751 -1.3771415 -2.6744351 1.8662422 6.5992017 -2.4294431 0.67942804 1.7698338 7.242126 1.1703691 -1.7596303 -9.914293 6.53968 -2.6783075 1.3959078 1.6297388 0.9825268 -1.6047204 1.7674161 3.6558158 5.681337 4.6114683 3.17033 3.2846243 1.3915532 -3.2608767 -5.441604 1.145615 2.082237 2.4586394 3.8809142	All-trans-3,4-didehydroretinoate(1-) is a monocarboxylic acid anion derived from 3,4-desaturation of beta-ionone ring of all-trans-retinoate; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It derives from an all-trans-retinoate.
40468139	0.87663835 2.3859339 2.2782774 -2.9486628 -3.3396254 -5.962783 -0.8356145 1.1945794 -1.194628 1.2361152 4.0749106 -3.1091204 -0.11505711 -1.6264694 -2.125374 -1.5732863 -3.4286952 0.14361866 -2.7657228 1.1376998 -5.59076 -4.449044 -2.9918065 -3.3255978 -1.4975241 2.298582 1.8811686 1.0720239 -0.50969535 -3.1318488 -1.237591 -5.072882 -0.45004216 1.8077445 2.4135103 1.5686938 -0.5683247 1.8450197 -0.045724817 5.740201 -2.7907171 -2.5510693 -0.38302994 0.024495065 -1.5043395 1.9832127 0.54747045 0.63045937 -3.076798 1.7245777 5.54387 0.37246174 1.3099878 2.0696154 2.766417 0.052693747 2.1249616 0.029651806 -1.6331712 0.5731659 0.23857695 -1.1560873 0.6511444 1.1535149 -1.6509119 1.6117435 2.5672364 0.08144426 0.76988405 -0.54545647 1.5384588 2.9984593 -2.5938735 -1.7683175 -3.3842895 -0.7811208 -2.5675642 -1.3257668 -0.9383065 3.0004818 -2.2223635 -3.6717637 -0.86763173 0.9546535 1.1713372 -2.9953873 0.18108478 4.1216893 -0.34535417 2.6957917 -0.5795106 -0.23580913 -1.5830508 1.1744189 -2.5784223 2.7023683 0.73416716 -0.36457324 -2.713774 -0.6495539 2.2461536 -0.51914793 -2.3973525 -2.6637268 -1.1040816 -2.29816 -1.2986166 -0.49941808 -0.5185694 0.76359653 -0.7901385 -3.1156175 -1.4112432 1.1080391 3.4097981 -0.31798688 1.1250255 -0.033346802 2.8323755 0.69907194 2.9262621 -1.2762054 -2.9304233 -1.5749433 0.09560083 -1.9703921 3.6021292 5.037748 -0.064540796 -1.0191818 3.027505 0.5330434 -3.031224 1.0817604 2.2241383 0.66482097 0.7679532 -1.4124533 5.1664352 -1.4294028 -0.37525314 -0.76859707 0.9623212 4.0606217 4.3255568 -3.1672308 1.136409 1.7698967 1.0976677 0.3008141 -0.44213003 1.6173953 -4.150185 -1.7519879 2.174882 0.4904285 3.8580992 0.77700067 1.0613827 0.4376092 -3.404138 1.8091091 0.21542072 -3.345685 0.6480827 -4.53438 3.3587255 0.73368657 -2.8917043 1.923328 -0.74692756 2.783962 0.60738075 -0.64182514 0.27799487 -0.84434897 4.1415343 3.1660428 -0.5043364 -5.4081197 3.1476758 0.26087505 -3.1761847 1.0863988 0.2438599 -1.4874282 -2.3513765 0.93248606 2.244495 2.5204804 3.4539835 5.176938 0.75979817 -0.90748143 -3.2683728 1.3410509 1.3354435 1.2092091 0.011943638 -1.301781 -3.1705196 0.9248201 1.5420725 2.2759724 0.27740926 -0.65198994 2.0425603 0.9343145 2.3227262 2.0800517 0.3589363 -1.3669264 -0.722824 1.0262362 1.7447052 0.7566327 -3.43466 -1.0928128 1.5057662 0.49495864 0.54215264 1.227744 -1.3082596 1.2384915 -4.611347 -1.0689386 -0.46127367 0.08071534 -3.2946668 2.3635588 -0.26923501 3.1906197 -2.2484226 -0.43699363 3.028244 -2.0143118 1.9930831 -1.3592037 -0.011051387 0.58400816 2.3112543 0.26878226 -0.944037 -1.0586421 2.3745177 -2.221227 -1.7318211 2.1928961 -2.556452 1.1050596 3.423213 2.1039605 -0.78632283 3.1555316 -1.0878758 0.087586 2.1686225 -3.2711277 2.1274984 0.42702195 1.8015265 -1.865336 1.0914115 -0.8062573 -0.26428497 1.8208381 1.5718343 0.44213697 4.3929763 -1.8692404 -0.23658714 0.73901725 1.6290299 3.4869723 4.511408 0.27812573 2.4093604 -1.1325535 -2.9702764 -1.491875 -1.0636975 -0.64461005 -2.7064047 -0.26028523 4.0953217 -0.3487525 -0.6094557 0.59057516 1.8171138 0.10984593 6.340643 0.6679038 2.5324023 -4.1404557 -1.3867399 -3.2836962 -2.2876291 0.08946782 4.4527626 0.7639828	(3R)-3-hydroxy-D-aspartate(1-) is a D-alpha-amino acid anion which is obtained from (3R)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group. It is a D-alpha-amino acid anion and a dicarboxylic acid anion. It is a conjugate base of a (3R)-3-hydroxy-D-aspartic acid. It is an enantiomer of a (3S)-3-hydroxy-L-aspartate(1-).
46224591	-1.7305913 21.321909 5.76315 -21.689001 1.7833543 -43.771374 -5.351602 6.736798 4.559083 9.2181015 15.049194 -24.858702 -13.859239 12.047784 6.4683847 -12.16885 6.4909573 -4.205281 -61.06055 23.87127 -27.898958 -34.549297 -17.690243 -31.122755 -25.85287 16.084276 5.101731 31.235596 -8.650769 -24.040306 11.257891 -15.885045 0.8918631 30.65322 41.521683 12.431776 -14.543212 41.610214 -6.815313 16.012941 -23.04952 -3.3851418 -5.945184 -7.1720886 -25.593037 -13.438061 -1.4974123 9.264515 -2.3861797 48.029324 30.345015 1.5159564 24.851372 11.276178 35.391167 -6.9640136 0.97638226 14.956986 -9.3857975 -7.428013 3.3082507 -33.109848 7.5553927 39.96845 -4.3466716 2.4181762 11.884053 10.404402 6.740288 -13.513475 -6.7787976 7.4258227 -32.57639 19.098585 -4.829354 -7.804409 -32.29431 27.77961 3.3254738 22.240963 -38.26228 -14.940644 -6.5400567 21.85213 15.219393 -13.296048 16.81167 7.04417 41.12457 -13.772828 -1.9552721 7.992757 5.1354904 7.3882437 -3.8070211 -3.1748934 12.54961 4.0328326 5.256477 6.3493695 26.117132 2.0072396 -30.118422 -7.208603 5.681746 14.510686 -1.9512806 -4.815656 1.8305731 28.72056 -23.892857 10.192356 -15.95949 -2.126586 30.626305 -19.048407 -4.1030364 19.794418 28.415518 28.092722 32.585342 12.405004 -30.879635 -7.1236496 25.176641 -65.674545 48.644115 36.70634 -20.167854 23.579203 27.61054 -4.375087 -35.734825 40.812553 48.56354 1.1478357 10.176473 -1.1466063 50.250088 19.724953 -24.310404 -3.7617202 2.4344432 16.376545 55.0719 -45.25896 -19.54025 43.298946 -39.37021 2.3078682 21.146793 2.4625611 -30.290426 16.704502 -11.194098 13.536737 40.87571 31.199368 55.12016 -16.140461 -50.416676 4.5694766 -24.187105 -18.772062 22.980467 -7.4367146 65.91539 33.651573 -31.752544 7.9362154 17.900684 37.40162 10.558963 1.870198 -10.590545 -8.642561 47.74619 35.417843 -38.799862 -38.20403 -7.055236 5.576854 -27.861958 6.731753 19.904743 5.3633184 -8.018764 -2.3089185 19.160763 19.152037 21.084133 30.22038 0.7808485 1.2691319 1.9605678 6.6979904 8.936037 12.125784 16.798233 4.192609 -12.376268 -7.5683565 16.193163 36.21068 10.860775 -15.626238 4.969893 6.4565263 6.596613 17.7256 -2.480985 -8.987384 -4.1409025 -24.424046 -7.4243336 16.25975 -19.402222 1.7924671 21.158728 -14.049623 -4.8489766 0.9164636 -12.87954 20.51854 -45.14885 -9.443533 -21.227253 6.9976587 -8.899951 23.983246 3.5320518 14.546195 -10.771758 -9.247436 2.5081258 5.0184956 34.161034 1.1414325 -30.114048 -6.9180875 -2.294809 -7.072932 1.0245914 -8.72796 21.268646 3.6464946 7.0340433 -16.934763 -17.678726 4.0270705 20.828485 7.9975467 -7.344995 17.854025 4.922838 10.329699 17.76023 -35.106907 -14.652332 2.0988762 -12.84795 -18.274044 -4.096795 -6.491622 11.563762 -6.9286294 8.435622 -0.28608465 31.871655 -8.492421 -5.9898257 -12.540125 4.2154613 10.854289 37.311626 25.97412 -6.696535 -10.008324 15.749265 2.6856632 -19.368217 -9.819159 -7.327471 12.340308 34.794445 -6.194169 -7.1468387 -6.0617323 30.140919 8.068367 28.298971 -8.031119 45.910004 -13.154128 5.9133353 -44.60566 2.5835066 -9.448594 18.89687 18.474575	GPL-21 is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex It has a role as an antigen.
91972304	9.903725 11.042935 4.093466 -22.055172 10.204928 -12.272755 -9.129247 21.298018 -19.6249 11.9577465 15.124905 -35.291924 0.114464045 -10.035755 -8.745137 -10.188432 -8.550205 19.963026 -29.260855 -4.3173046 -20.37037 -13.961146 -3.0438168 -47.224117 -8.821754 36.283108 1.2312977 31.03324 -18.638968 -17.212526 6.351886 -16.454277 -3.1731102 19.014765 22.784891 15.919682 -24.803019 50.164444 -12.207613 24.101078 -11.154779 -34.47282 0.31913042 -4.197163 -33.55955 -2.2496657 -11.249337 10.94411 -1.2279671 23.431738 20.897028 10.881527 19.212067 17.800634 17.468397 -25.34336 5.7557898 -2.2385907 2.7280617 -9.356361 -7.356162 -38.75172 2.5887523 45.987305 25.110273 -3.281562 -4.40971 -2.791191 10.026273 -11.120084 -3.4702764 -8.247294 -13.815612 20.8472 -3.11388 -1.2355571 -0.9362004 20.59027 4.4931135 3.244976 -24.985767 -6.9491067 2.929555 25.203794 7.446102 -2.8288324 15.283796 8.384398 43.079906 -22.976753 12.610067 25.574657 21.342049 -8.280035 1.4275472 -2.612793 0.6587737 -1.0628653 17.756378 27.13442 18.794655 17.858217 -19.832783 -1.1367438 -26.12542 20.95801 4.497153 7.273112 12.841996 36.19376 -15.501285 20.965004 -25.630934 -4.683686 8.894917 -6.4736614 -1.4318498 13.378827 22.987528 35.190784 39.24081 17.631958 -29.564707 -1.8080498 12.141114 -50.4721 24.576126 36.46805 3.8639867 20.112118 41.313465 -26.125381 -14.147592 14.342201 24.03315 -9.339682 22.686735 13.181606 45.14476 -5.4537992 -25.888021 4.269558 3.5255182 18.244026 36.46339 -46.94493 -18.50448 38.20922 -26.58002 5.987779 10.397428 -0.26974058 -22.614052 7.415579 -19.575487 13.081734 23.711002 35.121437 49.840797 0.0837017 -34.51593 7.5216913 -22.460836 -27.509495 24.036617 5.850772 19.642155 33.844444 -14.531257 25.736042 11.265312 29.400131 -6.431324 2.0843768 -10.550111 -3.8469288 43.53785 20.196363 -45.655693 -46.90122 3.7288742 6.222228 -16.181732 4.2337394 27.719053 15.222899 -4.1249084 -0.37099886 22.668108 33.85449 6.9725966 43.79986 -12.626694 -2.3153918 -3.5907063 7.821066 -1.66831 26.049015 20.278828 6.3801336 -24.20242 -3.5773711 12.873964 11.793958 8.319905 -31.253986 2.489808 1.7473775 -2.0471919 1.3354871 -11.976438 -4.91452 19.647804 -34.167477 1.2424204 -4.568649 -26.814032 -7.3335085 27.711466 -16.542925 -10.354212 15.50747 -18.510235 16.289192 -63.14886 4.6810617 -20.689013 -0.88021 -24.507608 29.16406 -1.2720783 4.188235 -20.744968 -12.428751 0.31715178 1.1571631 39.60372 3.7915704 -13.091836 5.576525 -6.4995947 -15.330581 9.582294 -6.1497154 11.413223 12.6414585 9.955112 -10.048851 -12.958063 23.986853 21.857286 -3.735873 -7.2775865 13.428311 4.2106295 -7.778478 20.560175 -30.73203 -28.418795 -14.402473 3.1181355 -20.664743 -2.1949399 -14.727214 16.774757 -0.73866904 1.3500383 -28.81866 28.149435 -11.237644 -21.481972 -15.27066 0.7186172 5.498942 3.6451547 36.198666 -16.071669 -19.520628 23.573292 -18.262196 -18.964893 -9.554814 -10.759424 -10.353848 30.66194 9.073737 2.790633 -2.1979156 24.963997 21.092907 24.896715 4.9959507 22.68481 0.2005946 10.469076 -27.73246 23.29226 -5.3323812 15.785441 21.243317	(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid is a C79 mycolic acid having a C53 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate.
52927225	6.079383 14.252887 5.421962 -13.254015 3.0609488 -12.922683 -5.8999557 11.411099 -7.753471 7.625985 13.7545 -14.133933 2.7037263 -5.0200386 -2.664016 -7.2926755 0.39614764 11.348085 -21.335796 1.669536 -10.910645 -7.1658545 -0.596422 -23.117956 -7.635872 12.007241 0.71647763 17.614822 -11.9001045 -11.961595 1.986123 -9.499611 -4.372135 11.579431 16.608564 11.42097 -7.862996 26.538652 -3.816095 10.8620825 -5.5358043 -14.044605 -3.5025077 -8.421798 -20.276968 0.52007014 -3.2166958 7.5348315 -2.1097422 12.886902 16.300154 7.4857163 11.785108 10.640441 11.091421 -14.305775 2.7697096 -1.7431711 -2.2237465 -8.196805 -2.7710433 -21.326021 4.6344185 25.812597 9.227359 1.4299324 1.6744639 -4.067413 10.431685 -2.6565158 0.07410523 -0.12239179 -11.899918 11.941337 -4.8457117 2.2295778 -6.2164826 13.878309 4.1431856 5.155581 -12.932158 -3.487318 0.8550183 12.694686 3.7349315 -0.96683615 9.509444 8.772287 25.503794 -13.11314 4.188055 9.888698 11.797656 -2.6247709 -0.5239771 -0.871773 6.7236357 -1.7804873 11.987538 12.311104 12.688895 9.205382 -11.27685 -3.019317 -17.429276 7.4804554 3.101467 1.5802506 6.6591287 18.558586 -9.319707 6.7482796 -17.226381 -3.3495674 4.3016076 0.4225403 -7.152452 7.221043 12.680426 16.154232 23.108034 6.631106 -14.813311 -1.5098653 9.703479 -30.013018 17.450562 23.60757 1.2595382 15.711698 21.654892 -11.188286 -10.245862 10.949518 18.111376 -5.0241766 8.45689 6.512646 28.100376 2.894817 -13.065711 0.6167091 -0.5947938 9.72441 24.398758 -31.014576 -8.104397 24.038282 -18.212852 3.7451522 7.738682 1.2127769 -16.90305 5.001459 -9.509271 8.401196 13.768594 23.537289 31.240639 -4.1011896 -21.974342 4.021488 -13.270091 -14.002087 15.418134 0.2061922 16.320707 17.106886 -12.18672 14.587679 10.529703 18.25474 -1.0477569 1.0631442 -6.1848717 -1.85602 29.561914 11.268972 -20.64153 -23.029049 1.3032961 2.4207363 -10.527355 3.2079675 14.417687 8.77679 -2.1682768 1.5323032 10.498308 15.172355 4.8794017 26.787537 -3.2750025 -1.8099676 -0.4735061 3.4682593 5.2593865 12.285806 6.950859 3.2530186 -14.431203 -2.0888803 8.583065 9.07092 5.8732576 -11.955757 1.126849 -0.20470977 1.3722472 4.590352 -7.553263 -1.7112373 8.744656 -16.598082 -1.1659803 -0.5018802 -11.684039 -2.7885168 21.482855 -6.902037 -7.857489 11.484347 -10.422238 11.543259 -35.579628 3.022199 -11.453998 2.7817264 -11.601816 12.656892 3.5061386 6.685451 -10.339235 -10.94943 2.7881515 0.7136091 24.698933 -0.6699074 -11.551588 -1.1992064 -0.9839528 -4.3033094 7.0237384 -6.9104986 9.408547 5.758526 2.1116464 -4.8402286 -6.1145535 15.881219 12.583891 -0.90040517 -1.7934873 1.80463 4.020421 -5.7022924 12.021022 -17.21642 -12.656028 -6.2627544 4.1933823 -11.781205 -0.062056303 -8.96326 13.176202 -1.3489146 2.2451975 -11.049354 14.995287 -8.690696 -8.686446 -5.2213206 3.2398183 1.5585291 6.514185 26.041468 -8.33212 -12.863258 14.228875 -6.170511 -7.726717 -1.9341693 -7.7617025 -3.9288547 18.227732 6.220253 3.9441655 -5.3297873 13.235157 9.126982 16.382784 2.6647327 14.351744 -3.4765089 8.722978 -14.724471 6.7007146 0.03936714 8.326397 11.470495	1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as (9Z)-octadec-9-enoyl (oleoyl) and hexadecanoyl (palmitoyl) respectively. It is a conjugate acid of a 1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
56938181	8.833849 17.743675 5.60333 -16.63819 -1.2740264 -12.809948 -14.0287895 7.7063284 -20.461874 14.652643 26.217094 -16.075462 9.856678 -3.0248847 0.025273994 -9.800354 7.4169374 17.54279 -26.332594 1.4960471 -5.6153016 -3.1668122 3.9797595 -26.164001 -10.407635 14.519353 2.6021836 26.332985 -14.296375 -15.041542 1.8002839 -14.77365 -8.801965 11.756856 27.44542 16.21096 -6.010442 28.983517 -1.5923836 16.284424 0.29118526 -22.860994 -4.544423 -7.653643 -23.626692 3.363048 -3.627425 8.0197735 -5.950721 13.983933 21.592176 13.380775 17.230341 14.792419 9.708555 -16.814363 -0.559816 -0.88600147 -0.0072665215 -9.050011 -2.386383 -26.02557 -1.28211 32.31241 11.240893 3.3298488 3.1719303 -2.720718 14.273271 -15.707449 5.45103 -4.737918 -12.215127 9.861642 -4.6272283 5.7911177 -7.4243712 20.261925 8.80556 6.365667 -13.363848 0.25682938 4.0451617 24.019262 6.4671617 -0.49788183 2.141704 4.600261 30.28045 -21.452068 7.3137374 11.698026 19.25237 -5.133559 -3.1162772 -3.2668045 3.1229217 0.44082758 11.023971 13.864272 12.388802 6.437418 -13.199271 -2.2409556 -24.108229 13.918107 2.0278635 0.3871758 9.886529 22.028234 -10.9845 7.3452888 -26.584024 -8.994148 -1.2287495 5.1891127 -14.79292 15.940042 16.952173 22.20028 33.72309 3.4699233 -0.516432 -0.38279173 19.580187 -45.905994 22.759394 33.13748 -4.041222 24.976864 27.94197 -19.66879 -11.050333 10.0762005 21.19039 -8.249326 9.635122 4.896961 31.208103 7.857762 -12.485657 0.89914346 3.5362196 10.828999 25.262295 -40.31166 -10.499724 26.715496 -21.408293 -0.0635128 2.1364527 -2.024222 -22.373276 6.1546254 -9.931464 7.0228763 7.2140326 25.348957 39.42435 -7.0420437 -29.3087 11.062759 -8.884901 -16.406525 22.754734 3.000357 10.618699 26.718391 -12.4662895 17.79055 7.300147 20.6036 -3.7810264 8.056632 -3.3304381 2.519547 33.202423 10.091192 -24.994274 -21.931269 2.5460744 6.1629224 -11.820062 2.1262867 18.809996 8.669446 -8.317967 -0.11778135 12.235609 20.110138 3.930262 31.560251 -0.5203295 -2.9464602 4.2686276 7.8421125 12.091544 15.274157 14.229246 7.304644 -9.445363 1.7027649 7.1394157 4.2662463 7.743652 -15.672798 2.7372384 -6.186845 3.8852067 -1.4903715 -12.724731 2.5723124 18.173296 -25.124674 5.723476 -5.8174787 -5.2649336 -14.021625 21.028507 -9.32943 -9.851615 22.946629 -17.019754 11.712322 -45.904102 11.764937 -18.005116 -1.6073719 -15.289177 15.393688 10.555882 5.6112046 -8.002027 -16.669237 6.4277554 3.3387759 30.637577 -4.637011 -18.087446 -8.513951 -4.8346286 -4.339718 7.4428883 -6.643082 2.2712984 10.500614 0.23326182 -1.4843254 -10.206205 28.365643 20.009573 0.74357384 -4.051463 2.261014 9.436628 -11.843613 21.817034 -12.837847 -20.402243 -13.15481 10.232159 -13.960038 -6.282413 -12.2786875 11.73505 2.1373324 8.679449 -12.880197 21.196144 -8.148543 -14.041748 -8.090391 2.4229865 7.2398405 -1.5791028 33.753963 -6.804557 -3.6058214 21.50293 -11.397953 -16.338722 8.800909 -9.575849 0.89500046 20.955084 19.037523 5.3977346 -12.28489 17.169962 17.744051 17.199495 6.296905 15.903128 -2.0631008 12.846393 -9.926394 10.714229 0.46197033 4.927767 8.946704	1-tetradecanoyl-2-[(9Z,12Z)-octadecadienoyl]-3-[(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl]-sn-glycerol is a triacylglycerol 52:7 in which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl respectively. It has a role as a human xenobiotic metabolite.
45266879	-1.3906713 1.9917314 -2.1167705 -0.698571 -0.8237715 -5.0483165 -2.1735334 2.7980828 0.12538856 2.9829388 5.4313135 -4.7847943 -1.2830354 4.5162463 2.7855418 -3.4705229 3.0593545 -0.11283089 -8.75208 3.0374856 -3.579136 -4.6695056 -2.5836039 -2.0643196 -0.9907055 -1.1753757 -1.0341289 6.711987 -2.4242823 -4.6949368 -0.61799866 -2.5717754 -0.022730067 4.443075 2.0490787 3.268609 -0.73094726 3.8109343 -1.6207255 -1.8140095 -2.6660554 3.6677163 4.601286 -2.2789571 -3.8525686 -2.2456682 4.415382 -2.0044556 -1.197975 4.0230174 4.8089857 -0.4657091 4.2948737 3.6058297 -2.072031 2.5589948 -3.8760555 -0.07623899 -3.695008 -1.2888818 2.80209 -0.6205727 -1.5710318 4.021767 -3.5041492 0.48042655 2.9309006 1.85199 0.55931836 0.95069623 -1.0415901 -1.0445547 -2.826172 0.762883 0.37110624 -3.0115778 -3.6506097 7.60797 4.4163175 6.6069794 1.3000386 -2.086062 0.37314278 3.1397853 -1.335045 -2.4628232 0.23887703 -1.8716162 7.0158677 -1.6470866 0.5058411 -3.0867097 -1.8716649 0.97011465 -1.661464 2.549631 3.3342433 -0.4750425 -4.143629 -0.3314408 -2.7559264 -2.9978209 -5.565156 0.8582158 2.8807454 3.0874937 -1.0392358 -5.8676825 0.67129916 3.5594296 -5.9272647 -0.6229886 -1.1358584 -3.199943 4.937967 -0.8129247 2.1221492 0.57113314 1.1161052 6.5268946 2.179075 0.39942294 -4.6366057 -3.115741 7.539312 -7.2989583 6.5348077 1.7028164 0.02102343 3.583501 3.744032 -1.0706779 -5.140432 3.7188156 5.488409 2.677624 2.599937 -1.7850338 1.9553404 5.38102 -2.6500478 -0.314295 -1.2650634 1.7492019 8.684599 -3.6697521 -4.0686235 4.3890986 -3.4783905 -1.9597822 4.847627 -4.514967 -5.9568195 0.24737394 0.5898233 0.06104183 2.96208 -0.06117034 2.8460007 -3.5867493 -2.2595253 -0.3425804 -5.616958 -0.009454264 1.3368003 -1.2085317 9.585308 4.4212084 -6.4564347 -4.6246157 2.8912487 2.5134425 4.9665785 -0.9826015 -0.5256629 -2.9518645 4.5178423 3.1519198 -3.5484686 0.08940372 1.3877202 3.8790162 -5.3391914 -0.74822265 2.6051526 2.9174118 -4.750766 3.0051355 0.67657286 0.05448278 5.2014503 1.2427678 1.507678 -0.6308428 -0.46972632 -2.525862 4.33178 0.61340594 -0.19408257 0.50950146 -1.8491881 -6.424798 2.7776096 6.6744194 2.177043 2.127694 1.996294 -2.4376607 3.4171314 3.932076 -1.618871 2.7831445 -1.0397832 -1.2954553 3.05451 1.0074974 -0.98960614 -0.43335345 -1.3919001 -1.2232482 0.70280474 -5.709445 -6.171537 -0.7303213 -4.1705813 -3.1114597 2.3985884 0.4488763 1.8380787 0.820374 1.4327338 7.6796203 2.4193423 -1.0194774 -1.3983493 0.59049195 0.7331817 -0.26739705 -3.6888714 -4.293436 -1.3816491 -2.8933353 -3.1835241 0.9202582 -2.5000975 -2.085776 4.071571 -1.0051826 -5.0193043 -0.9341663 1.3170625 4.5300226 2.0880885 -0.49083996 -3.8780928 1.821224 2.5272856 -3.534478 -0.21190149 -3.5843434 -1.7028227 -2.4963505 -2.8833902 1.6414673 -2.88865 -3.8766243 -0.3275529 1.9644526 1.6003296 2.8407993 2.8804421 -3.630538 0.43935546 6.8134027 8.424963 -2.076545 1.2022028 3.5159397 1.2951946 -2.024792 -8.250237 -5.532719 -3.7172434 6.357366 4.475371 -3.7425938 1.0462722 -0.11311234 6.967541 1.5537531 4.940869 -2.3993542 8.025936 -0.98437214 0.3432542 -5.6637087 0.5005155 -0.7451361 1.633962 4.878788	3-[(phenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone is a butan-4-olide having a (phenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a benzenesulfonate ester.
70679116	5.132429 10.346647 3.3629475 -15.477245 6.8266983 -14.839865 -4.000827 12.418257 -10.204938 6.4278684 13.908714 -21.46835 0.6937237 -0.30913296 -3.048666 -9.221062 -7.5092783 7.1416626 -24.162325 1.6508013 -16.278395 -13.413726 -3.5414102 -25.550999 -10.221047 17.401207 1.8236958 19.342672 -12.46914 -14.764373 2.5356138 -11.403275 -4.0298824 13.183643 16.510094 14.7351265 -10.512791 29.895697 -7.9971704 15.274448 -7.0057344 -17.64151 -4.625743 -5.960918 -23.607996 0.75576 -1.1882597 5.364219 -0.9165096 12.348754 17.742212 5.2279286 13.435008 9.088531 14.5173235 -15.256815 6.0299683 -0.8539342 -1.8673289 -9.4912195 -3.330374 -24.602901 9.464681 25.898699 9.63177 3.1765714 2.3708117 -3.1748939 4.6832366 -5.419125 -1.285042 1.1472324 -12.78077 12.587079 -4.8092575 3.1779585 -7.8936806 10.480816 3.6487145 7.6994658 -15.424534 -3.8424165 0.091095194 13.245361 4.5402417 -4.9016 12.417827 8.874338 28.219435 -8.537508 0.74008745 9.655088 11.339984 -3.915922 -0.37167376 3.648319 4.842206 0.9357683 8.726842 17.667332 13.150885 11.562387 -9.488739 -3.445646 -17.522274 5.9622993 -0.3462689 3.4439068 8.299839 21.547129 -14.381807 5.3280144 -19.773983 -2.3761764 8.404365 0.84713995 -3.7431002 8.587474 12.777574 20.32647 24.920698 8.926062 -20.074005 1.4529668 7.2864823 -34.810684 20.098316 28.149994 0.9468099 13.603304 25.586647 -12.579286 -11.741505 10.025503 15.135739 -4.7932053 8.860046 4.734095 31.770231 -2.7626476 -15.009417 1.6866984 1.5717837 11.986682 26.68411 -32.422333 -6.876091 23.8881 -18.244596 1.9524895 8.206752 -0.82563615 -20.057657 7.440572 -9.695297 8.193069 11.529206 23.271452 30.552322 -1.7828377 -18.079304 7.2021327 -14.449277 -17.470127 17.015388 1.0277652 14.607203 17.90015 -9.359454 14.9244 9.49015 24.711287 -1.0754832 0.97530395 -6.402941 -4.026094 34.48856 15.100872 -26.234785 -32.440605 3.0165567 3.6096132 -11.802614 -0.30964488 16.17245 9.479728 -5.675046 3.0349424 11.808865 20.142563 9.784677 28.854862 -6.1863294 -5.234095 -0.67903244 2.2791922 0.88534856 14.482789 8.03199 2.1416068 -14.758799 -2.1743224 8.010676 7.44248 7.7840934 -12.926223 1.4817913 0.639239 4.506205 3.315825 -5.0588923 -4.803806 6.0480785 -15.165475 -4.564464 2.659417 -14.276257 2.1435418 20.376228 -7.8762417 -7.5636554 10.247051 -9.309127 7.305542 -36.10663 -0.25492907 -12.0267515 1.0938572 -12.903953 17.680422 1.9437559 7.392234 -12.902328 -9.6349325 6.5097175 -2.2978742 22.14246 0.22765182 -10.502584 1.3803425 -1.9006437 -3.9295964 8.751567 -7.9531064 12.807824 7.3786054 1.9687135 -5.4738 -7.4026246 13.924545 10.942375 2.8924632 0.99529546 7.8484254 0.61834586 -5.060786 10.9044 -15.265866 -12.637002 -6.177203 6.424537 -11.32647 -2.0041568 -9.951806 15.544731 1.12312 3.5096254 -11.642241 17.021807 -8.508421 -9.004304 -7.5492387 2.1225379 2.6942797 9.560576 22.121609 -6.881685 -10.598108 13.160247 -8.454054 -8.096815 -4.117027 -8.44967 -1.2952497 21.300005 6.051168 2.6936207 -0.1187873 13.2034025 9.319293 19.36484 6.6963253 14.768065 -7.635525 6.8090463 -19.156668 3.44697 4.0887876 10.435205 12.156387	N-(2-hydroxytetracosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.
123132018	0.042593617 2.5177164 0.026427075 -1.8166379 -1.4178767 -3.2284205 1.2660058 1.7001424 0.36131063 1.3540945 2.8722289 -1.6567951 -0.5839748 -0.08903292 0.10510489 -1.7000281 0.00860855 -1.3529767 -3.8220286 2.5311818 -3.3335662 -3.4149384 -3.0520577 -1.38424 -2.53082 -0.3152813 0.9171574 1.971019 -0.72739846 -2.7376204 -0.058562882 -1.1101646 0.57065743 2.3675823 2.9543676 1.9783127 0.49182406 1.3357584 0.42024672 0.88563555 -0.9538039 1.1794139 -1.0957453 -1.4812087 -2.6586998 0.8193383 1.6743656 0.08772437 -0.7396454 1.1651318 3.8527615 -0.8605117 1.674489 1.9615918 3.4039025 -0.5401229 1.0853246 -0.01550097 -1.5756626 -1.6614612 1.1786819 -1.3683374 2.5664673 2.4821744 -1.9284027 2.1788368 2.020344 0.70268464 0.91733706 -0.19189912 0.18289596 2.2300057 -5.060431 -0.18795045 -1.1545057 -0.35557947 -3.7837775 0.46655524 0.88353306 1.658576 -2.136098 -1.7265724 -1.4671944 1.0787749 0.92248917 -1.6262696 1.8015734 0.7785946 2.9428833 -0.017187111 -1.2682427 -0.036285017 0.1648965 1.2397319 -1.4268014 1.134044 3.3302152 -0.31669328 0.2476788 -0.009740055 2.6197956 0.6588254 -2.019333 -1.3352971 -1.0361626 -1.7485647 -1.453682 -0.4180313 0.91550326 3.1682513 -3.1816514 -1.6799556 -2.1359055 0.49953187 1.9633322 -0.3885361 -0.08918329 0.6218487 1.2008821 2.0820181 1.6742696 0.19395748 -3.3580523 0.33182418 1.2338594 -3.0142784 4.732592 3.9712934 -0.27526098 2.436951 2.701651 1.215219 -4.4608855 3.3354697 2.7723057 -0.4264176 1.4444176 -0.46309996 5.603349 1.6803256 -0.08331369 -0.44110423 -0.7947057 2.4145 3.9361584 -5.082254 -0.7101759 3.770979 -2.524614 0.09357822 1.1140273 0.020595118 -4.366066 0.92198265 0.4946015 -0.048916843 2.4541783 2.2897055 3.1747608 -1.6590819 -2.5700285 0.6873306 -2.8726492 -1.5348611 0.68510604 -2.549579 3.940498 1.7413504 -3.6814861 0.3183891 1.048603 3.4308882 1.614901 0.31540316 -0.7916192 -2.0061357 4.847005 4.0717854 -0.15086941 -2.7006001 -0.09224208 0.19540033 -1.6748724 1.0811875 0.8198372 0.66083103 -0.77665937 0.8699363 0.9641245 0.92086554 2.289191 3.4465456 1.5329155 -1.6106056 -0.5222916 0.22736396 2.1921177 0.40657783 -0.45924634 -0.16174108 -2.455341 -1.272738 2.1222873 3.228217 0.12875798 0.61690164 1.1310987 0.97252417 1.9750628 2.4660661 0.17075242 -0.3046728 -0.5338909 -0.18787417 0.08281245 1.3974591 -1.352891 1.1811968 2.5875146 1.567625 -0.70912284 0.13857001 -1.7079974 1.6388122 -2.1485355 -0.72074336 -0.46136263 0.97959906 -1.8925277 1.0629184 -0.07591385 2.1606162 -2.0353131 -0.24046668 0.9894073 0.13044849 1.087636 -1.1285189 -1.1810765 -0.65718585 1.6344669 0.9682467 0.1501661 -1.4332814 1.7902977 -0.6959145 -0.3664494 0.07348728 -0.7651231 -0.17608003 1.7964379 0.46908078 1.3706437 1.1191952 -0.20728444 0.5225947 0.9437725 -1.5184017 0.38834468 0.27762696 0.191987 -0.9093537 -0.8165324 0.0052015744 0.7300628 0.034524217 0.59280086 0.6014652 2.2211008 -1.7528887 -0.35295284 0.42716387 1.9490377 0.09265478 2.8952637 0.19571887 0.4308961 -1.0124035 0.013257235 0.6621504 -0.7174156 -0.23964423 -1.1018195 0.9543778 2.7683496 -2.1474133 0.28357828 -0.03669454 1.0452572 0.006085947 3.72885 -1.1491948 2.0793777 -2.7277968 -0.38371587 -3.2227404 -1.591561 1.3647996 1.9054776 1.131982	[(S)-1-acetamidoethyl]phosphonate(1-) is an organophosphonate oxoanion that is the conjugate base of [(1S)-1-acetamidoethyl]phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a [(S)-1-acetamidoethyl]phosphonic acid.
442222	-2.8627975 2.2104204 -2.4253702 0.27359015 -1.2855891 -8.038593 -8.461077 -1.440831 0.6040912 1.5673875 7.82671 -9.145021 -1.1376237 15.157156 6.482881 1.5638007 6.175619 1.8174331 -9.929293 8.379548 -2.0345027 -2.662761 -3.10452 -5.26333 -1.5743853 1.451587 -3.5798235 12.905667 -0.9420471 -1.0065756 5.550288 -3.0530338 5.894405 5.8997664 1.7188907 2.0143867 0.0098446235 2.5792322 -1.6676775 -5.273063 -2.7002172 4.415202 1.1587288 -4.7770596 5.5336623 -9.122015 7.6293545 -7.5928574 3.6315155 3.855535 4.697271 -6.1263027 5.510021 2.959908 -0.5768755 3.2085311 -5.4484577 -0.93260556 -4.649996 -2.465249 -2.8229904 -2.2281885 -6.6029115 7.1321564 0.8807401 -5.627774 1.1124452 2.284617 -0.13208899 2.126539 1.1358159 1.1160617 0.65328133 -0.48639226 0.5151137 -3.1550004 -10.638484 13.314392 9.830004 6.4462705 0.2352191 -3.1366196 -0.37393337 3.6917608 2.1352592 -3.6016524 -0.7436146 -8.311398 14.453878 -6.063149 -2.6143265 -4.858943 -1.2804029 -1.3294401 -0.39025104 3.6969895 -0.12491339 1.6542512 -1.426211 -1.3285099 0.29044104 -10.70958 -8.55763 -2.6448936 6.365712 4.553637 -1.0228479 -8.452467 1.2406242 4.591669 -2.767457 -1.9879563 -2.066083 -1.9951863 11.06947 -5.7863398 0.0065078363 2.1826801 5.217486 5.3633313 4.1547995 1.1085312 -1.4188395 2.2482238 10.431215 -11.621027 9.340655 6.730891 -5.476249 3.819904 1.697964 1.8868672 -9.863882 2.0393264 12.1516075 6.7405725 2.107058 -0.14453048 2.3795156 9.061242 -4.0704517 -1.3625681 -0.48033285 3.2840223 5.6063213 -5.607467 -2.9251316 -0.05510807 -6.626145 3.1411023 4.548861 -2.7625756 -12.544744 1.825371 -1.2818716 1.9579593 6.6469674 -1.5536766 1.9417415 -7.9583426 -7.6183105 0.20470716 -4.6454434 -2.807796 4.70169 -4.9117107 8.803579 6.0471516 -2.7932603 -5.0845246 -0.46714926 2.4645402 5.9065204 -1.5894369 0.7170161 -1.2580409 0.861002 7.3737473 -4.5161386 4.525317 2.487622 0.9195132 -7.1925106 -4.2237844 5.795797 -3.7557042 -3.855222 2.3744154 0.2829003 4.189041 3.2999485 -3.709723 1.7098916 0.5045874 -4.540931 -0.2140702 4.060432 -3.3260608 1.06471 2.0379148 8.335775 -4.7842517 3.97087 2.5951838 3.3121078 2.1529002 -2.3009553 -1.4085763 1.6722866 2.9912164 -0.678471 3.3427944 1.2169266 -2.4053555 4.9390893 4.4801884 1.9367062 2.179523 -4.967002 -1.3544738 8.32343 -9.773307 -5.865233 -3.3741384 -4.604944 -4.952322 4.5702405 -3.8636382 -0.2902547 -3.4025948 4.5405326 6.9865375 4.0062046 -2.1125622 -0.4223266 2.7809806 -2.54596 3.3527796 -3.036426 -2.1898148 -0.87527096 -10.027669 -7.0917754 1.0039787 -0.48771158 -1.9409522 5.1095796 1.1036375 -4.1488376 -2.2192543 1.7920794 8.103967 6.977298 1.6419342 -4.057346 -0.16190684 4.111961 -6.6986785 -0.3569134 -5.930389 -3.0784283 -5.1014967 -4.921144 3.1361387 -10.647259 -1.2629601 -3.8235698 1.5916675 1.3343194 6.036072 1.4309185 -7.1881175 0.79888165 10.743025 11.072786 -6.9020643 3.2909224 4.379198 -2.0623245 -3.361106 -14.271213 -4.9014235 -8.822175 7.847245 6.2101936 -6.555511 1.9931401 -1.4489827 8.348894 0.25438035 0.594128 0.6238055 10.5827875 -3.5318484 2.685684 -7.0105495 -0.7536999 -4.13059 2.449468 8.196861	Eschscholtzidine is a heteropentacyclic isoquinoline alkaloid having a tertiary amino bridging group. It is an isoquinoline alkaloid, a tertiary amine and an organic heteropentacyclic compound.
70679080	1.6019293 10.816101 4.471492 -13.129995 2.0702336 -19.61327 -3.65592 8.223263 -3.3950434 5.604339 8.040562 -18.831503 -4.2397475 -0.34623173 -1.4259338 -6.364801 -2.80113 1.490412 -25.901983 5.087086 -15.125932 -14.342241 -5.746467 -22.901299 -9.555114 13.130672 3.7459247 14.771936 -8.381433 -12.196833 3.9106686 -8.858364 -1.7972463 14.145546 18.68383 10.649188 -10.43116 23.380219 -5.8189435 12.418104 -9.244911 -12.973679 -2.9589896 -3.0897653 -17.483744 -0.58005863 -3.9272697 9.247565 -1.4060699 21.664015 14.296401 5.251321 12.149703 8.239857 14.989792 -9.24962 4.2536607 4.0340486 -0.8660922 -6.3786674 -2.6017196 -22.003134 7.2233853 21.921179 4.974443 1.1787392 3.4307 0.1744824 0.9451558 -5.8590884 -0.2242254 2.8611615 -12.403088 10.273719 -5.151399 -1.7136881 -9.574831 12.907575 1.6290603 5.78767 -15.791113 -6.1520915 -1.1799427 12.105555 7.0682836 -5.1488743 11.861358 7.3660874 24.048532 -9.026333 2.2528262 5.8688354 6.3934603 -1.1478304 2.2184658 0.15365407 3.77498 3.0006232 4.473352 11.630236 12.873566 7.7456884 -13.624514 -3.7195082 -6.1361966 6.487681 -1.6825576 7.734536 4.550729 14.9957485 -11.49208 6.189393 -11.079206 -3.1800766 9.559598 -7.567436 -5.1402717 9.556246 14.114752 18.989212 20.82499 9.5253 -18.39868 -1.2274534 7.165253 -29.086163 18.318619 22.80994 -5.3630614 10.902845 19.388437 -6.287716 -12.587564 13.337193 20.0573 -3.8215232 6.526036 2.4443164 28.87799 2.0450447 -15.206316 0.3168996 3.0760393 10.862761 27.262463 -27.536264 -10.404759 21.46286 -17.7645 2.694742 8.668517 0.3731193 -16.102528 8.543388 -6.405768 6.892101 16.68707 19.929798 29.254683 -3.2547243 -21.52377 3.5839827 -11.665362 -13.918828 13.374982 1.4965206 23.939253 13.989296 -9.911317 10.653496 6.9462247 21.210896 1.2071203 -1.7141135 -6.5958095 -2.265555 27.88253 17.391361 -23.355839 -26.12428 -2.124124 2.291515 -12.818593 4.5508657 12.697864 5.6215644 -0.59089243 -2.0755196 11.433282 15.7874565 7.9751244 22.139723 -4.1497903 -0.8941754 0.3170966 5.4809585 1.8913549 11.766569 8.068241 1.775407 -8.643886 -0.6111712 8.320047 11.413191 5.952442 -12.414264 -0.3315206 1.453349 2.0160992 4.502982 -1.1657414 -4.2822485 2.1816058 -13.434677 -4.1329093 5.14614 -12.797096 -0.5131174 15.550609 -9.5258465 -6.4328322 6.996231 -6.368182 10.793795 -29.290487 -1.5851046 -12.558699 3.1240568 -10.354153 16.101551 0.34534484 4.712583 -8.650405 -5.5409007 3.3015301 -2.0898557 20.67295 1.2386405 -12.772074 -1.4773815 -3.5182977 -4.8792977 5.708857 -5.2683887 13.332547 7.1669707 1.6935899 -8.112675 -7.870617 10.278323 11.393191 1.6197705 -3.7191901 9.4663515 3.9994717 -1.5116229 9.355462 -17.00857 -12.279825 -1.1779014 0.7740105 -10.955178 -0.31723702 -5.8526864 9.311173 -0.5547234 6.0413036 -6.0741806 16.892485 -7.4176617 -5.489073 -6.7993402 -1.7999479 3.1266391 12.658739 22.692123 -5.865698 -8.550917 13.092169 -3.0504706 -7.960275 -2.3776722 -3.5630388 -0.8744745 21.526247 2.1145098 -2.9652102 -1.1554556 16.286139 10.291689 15.114325 1.8857188 19.615583 -5.9478097 4.471386 -20.341616 4.9531407 -1.790628 10.709107 9.881739	N-(2-hydroxyoctadecanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
71627244	6.04483 11.140007 3.3934884 -6.5764723 -0.7298301 -7.8998785 -5.835253 5.1597958 -6.4452972 7.5213604 13.06324 -6.4644103 2.7568078 -0.061790995 0.4262109 -4.9747477 3.2822819 6.4613867 -13.070563 2.2318935 -4.875183 -3.9169495 -1.3715057 -10.283833 -7.27001 5.292837 1.2092757 11.021488 -6.794159 -7.475568 -0.54415506 -6.1215763 -4.251946 5.5818963 13.27863 7.780276 -0.62471473 12.166306 -1.7673573 5.3360415 -1.4235511 -7.754219 -2.8447258 -4.5679197 -9.882796 3.7101257 0.84027296 2.4595757 -3.398207 4.212626 11.643564 4.6598845 8.662124 6.4216347 5.7937136 -7.0956798 -0.033403464 -0.3026734 -2.3787546 -5.3625994 1.0473236 -11.520473 1.0787182 13.654524 4.758865 1.6529312 3.1482315 -2.3168411 6.9386744 -6.4806986 2.8494034 -0.038707875 -7.119518 3.4335282 -2.5053272 3.1718054 -5.8878236 8.656778 4.548021 3.3767216 -5.300981 -1.6016018 1.630109 8.11014 1.514322 -1.2182487 3.7031996 4.0158052 13.705169 -7.9101562 1.5115267 3.6576662 7.757573 -3.3289557 -3.1230562 0.5200578 4.0182066 -0.40085393 5.27523 4.8834057 6.798824 3.3847184 -6.583967 -2.4167697 -10.171271 3.4871233 -0.11985576 -0.48798877 5.355866 9.342096 -6.308951 0.14821689 -11.205993 -3.174118 2.394878 3.2089431 -7.3989916 4.775625 8.046402 8.423905 15.76804 0.8967383 -3.9556553 0.16873196 8.576283 -19.371035 10.976537 15.343425 -2.5490665 11.701536 11.4038725 -6.5863814 -6.1584015 4.956885 10.761558 -3.1114426 5.3357587 1.1049508 14.544 4.156815 -4.1194153 -0.44868064 0.3705447 5.638277 12.406227 -17.851423 -2.5841508 13.302682 -9.483603 0.58089626 2.120479 0.14680386 -11.90708 0.8819304 -2.6338947 3.7953691 4.413759 12.311778 16.771084 -3.3476403 -12.649728 5.6835947 -4.843741 -6.9620013 10.076219 -0.9939066 6.400518 9.579984 -7.9303355 7.150485 4.422777 10.293274 0.34941393 1.2866483 -2.034767 0.5072189 15.423925 5.279976 -5.663515 -8.817874 -0.22122459 3.1065412 -6.1351147 -0.12012106 7.0190387 2.82174 -1.9381078 -0.32258052 5.592527 7.492499 1.6227312 14.78231 0.39970395 -1.0250558 0.43461233 3.4688444 6.343526 5.077126 2.7297719 2.2333593 -5.668009 -0.088384636 4.5588155 3.7536223 4.3749676 -4.2316055 0.60741305 -2.0597901 3.8097832 1.6891601 -4.321444 0.63643956 5.6305246 -9.290644 0.7007825 -2.7126029 -0.7336667 -4.4360614 11.219248 -3.555525 -4.9596014 8.084924 -6.5011563 5.7555285 -18.66956 2.0073676 -7.0047383 -0.32295042 -5.787728 5.074015 3.9330606 4.4020233 -2.2269986 -6.3205204 3.23646 -0.5609528 13.628369 -3.7663279 -7.5116143 -5.255347 -0.4333941 -1.023395 3.102079 -4.627082 4.821398 4.429662 -1.6676494 0.50573814 -2.3210924 11.503689 8.555728 0.8155799 -0.3150037 0.9186916 3.3935032 -4.542241 8.72862 -7.0873737 -7.6765876 -4.501815 5.1574407 -5.161427 -1.5691532 -5.405102 5.74081 0.36610416 3.5867994 -4.9548397 8.995929 -4.5850754 -4.1031876 -0.9831477 1.9596756 0.36009666 2.9723973 15.167046 -1.4426559 -4.711839 8.340504 -2.69735 -4.147315 2.058914 -5.8803678 0.37572986 10.03451 5.079848 2.4915237 -5.7079654 7.014195 6.635227 8.228597 2.475572 7.61759 -2.8574607 5.6986938 -3.9936416 1.0642519 2.1076581 2.9695308 4.806485	Gamma-linolenoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of gamma-linolenoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-(gamma-linolenoyl)-sn-glycero-3-phosphate.
9543058	0.8407352 4.8559523 -0.566856 -3.9573946 1.7335687 -4.448918 -3.153808 3.4039173 -1.3074483 1.4576735 6.552432 -5.176034 1.3876315 4.053031 3.2316344 -1.7778778 1.0146995 -1.3923599 -5.6643977 3.8985145 -5.0069184 -4.7487335 -0.3577824 -4.280725 -1.635198 0.7639353 1.421682 3.4008055 -2.143182 -4.0334654 -1.4757814 -1.289121 2.0873387 3.7542849 0.71263844 6.0069623 -0.47981882 4.5576663 1.5647205 2.336507 -2.4039924 -1.5139934 -1.1443622 -1.5185951 0.3584687 1.7431463 5.7802477 -2.5782444 -1.3210391 3.114456 4.875563 -0.7172522 2.4245217 3.8995807 1.4638042 -1.1101592 1.0475411 0.2652808 -4.0023475 0.006367594 2.16872 -0.2585864 1.4186032 -1.3258988 -0.91681117 1.8716062 1.9740499 3.449688 -2.1336133 -0.062116206 2.2363706 -1.6486626 -2.1134734 0.8579742 -3.1419985 -2.1544685 -2.4228806 2.0939853 6.8030705 2.6818175 -0.9330303 -4.722801 -2.2208693 2.155572 1.593734 -3.4178965 -1.8033191 0.40427697 3.2957861 0.61678565 -2.1022625 -1.4005141 -0.8430383 1.7103493 0.4035981 1.6091855 2.9876661 -1.5688446 -3.0349221 1.9083061 -0.77812576 -1.5739722 -3.162118 -0.69813824 -0.82639235 -1.3716807 -0.21685588 -3.1273859 3.1953356 0.74752176 -7.00378 -0.46317986 -0.91375047 -0.4743526 1.6252435 -3.2758832 -1.4498936 0.9044795 0.59878606 5.056618 4.181861 -1.2876067 -3.2263157 -4.9261084 5.52385 -3.0808892 5.367318 2.855228 -2.6842096 1.4629917 0.6467538 -1.9564914 -4.7242346 2.2342486 2.3699694 1.6622138 -1.0806544 -6.400978 4.9141674 4.017026 0.15729207 -2.2041311 -1.0319405 3.0473912 6.456623 -3.7761154 -1.4576781 4.868227 -2.8778088 -0.24802959 4.2021866 -1.9020163 -5.654814 -0.3083831 -0.06823649 -0.67977357 3.4294088 0.42030543 0.08607244 -2.308129 -3.0134554 -0.18215245 -4.696808 -0.45260376 4.5423117 -2.464798 4.819751 4.24043 -3.46855 -4.0736074 0.26325482 0.63460845 4.65666 -3.0167356 3.3921852 -1.3635657 6.3631706 3.455207 -3.592295 0.43296218 3.2138972 -0.98885506 -3.4769144 -0.7627076 1.0054305 1.1407385 -4.4281883 2.2395396 0.44247705 0.7430046 5.3485765 1.7944119 -0.78856105 -1.5037316 -5.592388 -0.7643765 0.41318962 -2.11068 0.07983515 -2.1766295 -1.7111123 -5.0659366 2.7092252 2.3595145 -2.2005043 0.47657955 0.6891383 -0.7926364 4.0169587 3.5614986 -2.8071282 6.191128 0.16937053 3.469733 2.5138113 -1.3633595 -1.2321842 1.826397 -1.3283963 -1.4437537 0.96938175 -2.8590515 -4.7605247 -1.4296008 -2.031866 -0.6527283 8.317844 -4.1739073 2.0722728 -4.0515823 -0.8326666 6.798461 0.52357984 -1.696238 0.32025144 0.6982465 -2.7714565 1.4524127 2.7159245 0.89089304 2.614896 -3.2315826 -2.1490662 0.08801111 1.2561846 -0.34612507 4.6630983 -0.090618074 -3.2821155 3.2367003 0.3850934 5.190855 5.8989825 -0.69618464 -5.6266055 -2.4104245 4.2970634 -3.7658613 1.7764146 -5.0349665 1.8215598 -3.0664918 -0.9349434 2.7188082 -4.201994 0.6285236 1.1267073 2.9125504 2.885994 3.2856877 2.2607403 0.6329987 4.4380774 5.9585285 7.035846 -4.4734697 4.3736672 2.5351985 3.0646214 -0.24396962 -5.5857573 -3.6168408 -2.7378418 3.904887 5.3606944 -1.7681011 1.8100482 -0.045781612 2.1118433 -1.6447462 4.990716 0.61551213 3.036905 -3.4509954 2.9176652 -2.2114654 -0.40650326 1.0496498 1.6867735 0.6980523	2,4-dihydroxylamino-6-nitrotoluene is a member of the class of nitrotoluenes that is ortho-nitrotoluene bearing two additional hydroxylamino substituents located at the two positions meta to the nitro group. It has a role as a xenobiotic metabolite. It is a nitrotoluene and a member of hydroxylamines.
5966	-3.1399062 2.407859 -2.671946 -5.983081 7.1718364 -8.199627 -4.8064804 5.22137 -11.447264 6.229444 10.722757 -12.685022 3.4385037 10.167064 7.4199147 -5.2052383 -2.7094593 -0.46643782 -20.39154 4.85934 -6.5450506 -8.280178 -1.1930978 -12.11692 -3.4905808 8.454051 -4.0310225 14.218471 -2.2663465 -15.623988 0.31646383 -3.9713979 -1.4412384 8.183232 4.7557573 9.340875 -5.5615764 19.904596 2.467265 4.658824 -6.20378 -2.176036 -3.6465757 -6.3210654 -7.701311 -0.080936596 8.9059515 -7.3227487 2.1328428 4.695238 11.811103 -3.775683 11.0736475 2.3382378 7.9323487 -6.1499286 -0.339375 -5.1474175 -5.4461794 -4.1120996 -5.370608 -5.5049863 2.7201066 11.300434 -1.0755739 5.59774 -0.67980236 -5.2647204 -0.32832447 -2.3007092 -1.4528152 1.8159534 -7.8624153 9.037839 -2.961888 0.6253569 -7.9789686 4.8303537 8.655467 9.380553 -1.3084538 -0.91203415 -1.5430682 4.694429 2.36144 -2.293221 6.842622 1.3860611 13.396769 -1.3977231 -4.333725 -0.56156605 3.8448634 -1.228555 0.3889256 2.059945 3.8333545 0.052891076 2.9260998 4.239487 0.5198553 -3.6865573 -3.438281 -0.53561914 -9.210151 5.457439 0.7972393 -10.025305 5.205106 11.915436 -10.606663 -1.8876975 -15.751017 -5.3885875 7.098873 3.6584232 4.342592 9.11085 0.44335207 10.180581 11.073814 -0.9424477 -5.542326 0.6072664 9.218709 -26.207815 14.502335 16.771967 0.6569152 8.141186 15.053877 -8.142361 -12.576109 4.863638 7.1310916 7.679005 0.7409154 -4.7747674 11.286087 0.94072974 -11.723995 3.7645638 -0.034854114 2.4396355 16.421616 -14.816482 0.5259241 5.653294 -11.943489 2.4662547 10.739373 -7.918078 -21.076029 4.603633 -6.126392 1.7034082 3.631202 3.1269178 14.053672 -6.8397894 -6.803502 6.58319 -9.116025 -8.297148 11.142733 -3.1142597 10.928209 18.635574 -3.561388 5.384321 7.799391 8.599823 5.6941385 7.3728633 4.788051 -5.775112 18.001001 3.5185447 -18.975647 -9.387667 9.253759 2.8319068 -10.398215 -6.990992 9.182126 1.7388253 -17.409424 9.087631 -3.1564252 5.624438 15.080941 7.8846545 -1.7087021 -3.434298 -1.2087909 -5.555233 2.2750351 7.2345448 2.8645625 2.4375815 -1.9384677 -10.069657 2.8630266 -1.4424615 4.432126 -3.67141 1.7166636 0.77270097 5.389285 4.046218 -6.5174327 8.706119 7.0940304 -3.9526591 6.228553 4.105026 -7.295593 9.97352 6.4895735 -4.535666 0.044515133 -3.5193803 -10.70591 -2.0435274 -15.891553 -1.6742167 4.684097 -2.5831301 0.3124288 0.4565777 9.596171 12.247896 -4.2276645 -8.188475 1.6175938 5.2106237 1.4834492 -1.4901539 -3.8691273 1.2836131 -1.5866674 -1.1470337 2.5089548 -1.6638756 -3.1567762 -1.7105012 4.534098 0.8504656 -7.44754 5.4528513 1.7792789 7.976283 6.8594093 3.6575594 -4.7421703 -1.844125 6.57838 -6.43731 -2.352901 -9.862017 4.5060244 -6.121753 -5.1796293 -4.003407 0.33939004 4.3659344 0.81479645 -5.021908 6.9962535 5.496998 -4.894066 -5.4686775 6.832267 13.278226 13.483651 -3.9235933 -1.3071854 3.5264163 5.230166 -10.001021 -13.682971 -11.30541 -8.390839 6.9022484 6.467578 1.8700879 13.147644 -2.9596195 6.124381 2.8045852 9.870247 5.969623 9.587591 -5.1601377 6.0227184 -13.001603 2.2868671 9.046307 8.080993 6.4929533	Demarcarium is the bis(quaternary ammonium) dication obtained by N,N'-dimethylation of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is a quaternary ammonium ion and a carbamate ester.
11827970	5.8204565 8.038097 -0.7259743 -1.3983965 -4.399421 -14.921522 -8.787787 -2.5944507 10.104009 11.9969015 5.4277215 -5.5138993 -7.744388 17.356586 5.477591 1.5780923 15.595637 -5.7685266 -22.308435 12.622105 -9.124604 -17.932707 -17.563828 -0.9210348 -15.824072 4.3128023 -0.71506107 19.172684 1.5158728 -9.194136 4.7230268 1.207902 0.30526555 10.179012 22.758247 -3.541054 -4.073811 10.1057005 -6.4822817 -3.1885235 -13.237476 6.741679 14.151304 0.24130604 -0.50027 -6.7699485 2.8762736 0.60751486 -3.3194878 17.063461 8.975836 -10.0150795 12.718849 -3.85408 10.346286 9.605365 -3.4139285 13.568066 -4.675844 1.1419566 10.448747 -10.653191 -4.326536 17.921782 -6.93494 -5.3069115 3.90354 7.1873717 4.0754204 -9.948749 -7.6140447 5.2655635 -9.570236 1.5646055 7.917987 -8.215305 -9.939205 17.095608 3.081029 6.594106 -9.092707 -3.9780834 -0.23077121 10.012315 3.8125947 -9.677036 10.935478 -5.426217 17.50313 -8.072961 4.2870197 -1.8791581 -4.8062663 3.0186534 -4.9683914 3.7852554 0.20522666 2.7441041 -3.3275511 -5.6660485 5.6751122 -12.526273 -15.336601 0.24878925 14.326044 9.143516 -7.52685 -10.196721 -6.7840133 10.852627 -11.899239 6.202936 9.650909 -2.014305 18.237919 -12.541616 -2.827043 1.7133301 12.552097 10.9795 7.378439 6.1960053 -9.843478 -4.5694766 13.883028 -24.405336 19.511972 7.9498835 -12.42078 13.854662 1.723341 4.6854167 -17.03311 12.0698595 21.756098 5.757017 9.060292 2.4775734 14.193666 15.265921 -8.851755 0.51723284 3.5106905 6.613735 8.55029 -7.06744 -10.3009205 14.45846 -13.6261835 1.8519924 -0.21302557 0.94309235 -10.010531 3.9771519 5.704801 0.83523095 15.90738 9.361159 16.121647 -6.877113 -17.218126 1.2621069 -11.739274 -4.401772 -10.174108 -2.6367939 24.59522 6.7136316 -11.35912 -3.3108404 4.9307604 9.669277 4.004595 -0.3944289 -5.5504823 -2.489089 3.5445778 13.91162 -2.9343338 3.679981 -10.718461 8.045639 -13.537892 -0.35913512 6.9643407 -2.6631584 0.23254594 -4.951025 4.431904 1.0577073 11.704896 8.03274 5.2517853 -1.6406513 4.830592 5.412454 7.5779147 -0.67335325 4.42618 5.669349 6.655163 1.4980365 9.593215 15.79408 9.65236 6.420268 1.5563316 -0.6982105 0.20034863 9.707771 2.0472238 -4.9696674 -10.826253 -10.963081 -1.0073853 8.271488 2.8277543 -4.5059686 -0.67194176 -2.5986412 5.7985 -10.054921 -3.667978 4.5449457 -0.2730697 -13.963771 -10.1567955 1.5183462 4.446759 8.796748 -1.1398708 -1.8868302 10.07301 1.0925102 0.36480197 4.454523 9.706543 2.8246555 -9.744154 -12.522668 -7.4332113 -4.5204563 -6.849896 2.1006892 -1.1808846 -0.26220006 0.98199207 2.3193457 -3.884871 -9.494749 4.908403 2.9820344 -5.3857765 6.4849334 4.6933537 13.042774 6.74435 -13.408892 -2.193088 4.36548 -13.959952 1.9524798 -4.3805795 -1.038719 -7.173616 -9.265832 3.7923982 -2.7293339 11.033934 -0.64843893 -1.5387167 -2.0926352 -5.2560606 6.981924 17.694828 3.8826237 -2.181678 -4.997281 -1.5459598 -3.0302908 -10.653541 -7.508135 1.1075217 3.8868866 3.3313096 -14.474478 -19.142849 -4.8143263 17.528067 7.1261716 3.0390463 -6.1369658 24.00958 -0.2144608 -2.222 -19.162405 1.0058405 -6.653327 4.8048005 7.4671445	Diosgenin 3-O-beta-D-glucoside is a sterol 3-beta-D-glucoside having diosgenin as the sterol component. It has a role as a metabolite. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative, a hexacyclic triterpenoid and a spiroketal. It derives from a diosgenin. It derives from a hydride of a spirostan.
121232715	6.301149 10.962148 4.488056 -18.55294 2.567864 -12.305208 -7.8262234 13.992565 -12.7183275 8.282103 13.854847 -19.609316 4.411333 -8.63574 -5.263762 -10.382596 -2.2165048 14.6627035 -21.75337 -2.616412 -12.433725 -6.304835 1.684768 -30.904676 -6.546957 16.697798 1.1085544 22.620255 -15.344156 -13.440447 3.079599 -13.057438 -4.6290627 13.908891 18.13232 13.664715 -12.564394 32.97644 -5.4775515 17.834122 -5.1955194 -21.069721 -2.493275 -8.233036 -25.757658 -1.5658491 -6.4911866 9.569702 -2.3217094 16.527483 18.48096 9.6489315 14.118576 13.826903 11.618208 -18.092503 4.1873255 -4.2188025 0.4849367 -7.565065 -5.838732 -27.0826 2.0662603 31.631933 13.599469 2.6140823 0.19851534 -2.725297 11.279842 -5.1606073 -0.8204099 -2.48667 -13.476137 14.561383 -6.5113125 0.6550453 -5.139016 15.93494 4.8098316 6.0034146 -16.883404 -2.8748052 0.21472012 17.807896 6.2343497 -0.97133946 8.384338 9.050126 31.199232 -16.888453 6.1955676 15.32571 14.6340475 -2.6590717 0.83584833 -2.5456736 5.171406 -0.71933013 13.688841 17.957085 13.020858 10.29283 -11.955779 -1.8555709 -23.556475 12.26458 3.7766497 1.2764386 7.844943 23.051851 -10.403435 11.9932995 -21.964813 -3.7319422 1.2987318 0.06395787 -4.8731527 10.2016325 14.766446 22.885582 28.40315 8.696391 -13.978872 -1.464538 9.961195 -38.285244 18.946505 28.279333 4.1206884 16.663496 30.008776 -18.299053 -10.216379 11.151065 17.424595 -6.2947683 9.788315 9.240847 33.207767 0.42139316 -17.833136 2.2847223 -0.77322745 11.495375 26.617556 -39.402523 -12.158539 25.953716 -21.02298 2.8514228 6.78246 -0.49367273 -17.770777 7.5739655 -12.467847 8.202724 13.91788 26.354122 37.57144 -3.1161985 -26.61858 6.0689764 -13.717275 -19.60017 17.839048 2.4334176 14.991008 24.26513 -13.212739 18.24467 10.84704 21.88747 -5.1130276 4.3144703 -6.7852354 -3.2924821 33.27118 13.249019 -32.171852 -32.60998 4.7971964 3.5927062 -11.60742 4.3604593 17.70134 12.077725 -6.1617255 3.9220173 12.703306 23.383932 5.393161 33.054928 -5.9595857 -2.5262842 -0.6988435 1.2683398 4.7193513 18.737598 12.951748 5.312523 -17.972397 -1.6397455 8.397733 9.869992 4.2162423 -18.710112 3.583141 1.1696967 0.8503516 2.7890654 -11.712014 -3.0177217 12.832036 -23.674583 0.5391878 -2.5889049 -16.2899 -5.7209597 23.54283 -7.5935206 -8.742235 15.99105 -15.164233 12.216854 -46.495422 7.1988873 -12.54678 2.4073718 -17.646402 18.386547 3.3933494 6.304435 -14.6793 -14.625624 4.156964 2.7691631 30.099339 -0.18131875 -11.591454 1.1022681 -3.755986 -5.554838 8.988725 -6.5190506 7.172718 8.294321 5.896806 -5.3426948 -10.097624 19.441542 15.605592 -3.2121813 -4.090051 3.0303154 4.06378 -7.8505354 15.88477 -18.179989 -16.195219 -9.463429 5.461033 -14.606674 -1.4140024 -10.705756 15.121996 0.24619068 0.5417204 -15.260477 18.273396 -8.79593 -13.360747 -10.837825 4.168313 7.52754 3.0584822 28.932125 -9.851254 -10.595381 18.226305 -10.915395 -14.814456 -0.9811533 -8.699444 -5.363141 21.785137 12.30838 4.2618833 -5.5016727 16.143482 14.3282385 21.93098 7.441655 16.140972 -1.7762814 9.5627985 -18.30717 13.886543 -1.7221053 9.250795 13.349785	1-oleoyl-2-isononadecanoyl-3-pentadecanoyl-sn-glycerol is a triacylglycerol 52:1 in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, isononadecanoyl and pentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 52:1.
227798	2.0594099 2.6630864 -1.9750407 -0.83057946 -1.8871474 -2.879766 -1.3211136 0.010794878 0.5520578 1.5092452 0.41965315 -0.7764944 -0.5220455 2.5815442 -0.73917985 0.020604715 3.3399844 0.2845013 -1.8049548 2.9445872 -2.3440118 -1.842211 -2.8802562 -1.6944861 -1.2643406 -0.1866124 0.29791623 3.8593895 -0.9674002 -0.7608918 -0.20933689 0.6150939 1.1375686 2.535651 2.9533534 0.65560293 -0.37000424 1.2312162 -0.5817656 1.0220659 -2.161685 1.5701787 3.2012753 0.24105847 -0.7513883 -0.8589172 1.3027861 -0.64788157 -1.9104149 1.1074018 2.0081787 -0.40232992 0.52480286 1.1519547 0.14314023 2.173277 0.14689606 0.79886186 -0.68780255 -0.11580124 0.9362044 -0.68654644 -1.0995288 1.579488 -1.8941005 0.4365656 0.51983494 1.7765234 0.90922207 0.18278356 0.31938863 2.2622259 -0.8569673 -1.5096979 1.0361563 -2.8428984 -1.7069455 2.9760833 2.233661 2.04809 -1.691392 -2.3978457 -0.30666563 2.618886 1.8236632 -2.5981786 -0.3690896 -0.7365995 3.7752168 -2.505595 0.654995 -0.7993819 -1.7764225 1.8834959 -2.0987742 0.96315 -0.8676294 -0.91787934 -1.6577145 -0.6675368 0.5358202 -3.3129928 -3.445291 -0.80260134 2.4818342 0.551206 -2.9525774 -2.081193 -2.1360927 2.595286 -1.5903454 -0.4704027 1.1661661 0.20087487 1.9282842 -2.434794 0.5325379 0.68505156 1.9152071 2.358423 0.30902112 0.49962464 -1.5263239 -1.5833845 2.7153227 -2.7142954 4.3307047 1.7764355 -1.5144446 2.4239926 1.954701 1.1391089 -3.8789437 1.7263447 4.893958 0.8905189 2.1325538 2.0664873 3.1682055 3.2004554 -1.1341337 -0.6197309 -0.077576235 2.6485882 0.6195594 -1.039197 -2.3558595 2.6888719 -0.70467633 0.7460573 -0.23217529 -0.7406954 -1.6765282 0.26685646 0.712526 -0.97126776 3.2823198 0.646917 1.5122998 -1.387975 -3.8984041 0.12404309 -2.8544943 -0.86213326 -2.5207906 -2.8542912 4.0020933 1.2728826 -1.4995097 -1.0865668 -0.91930145 0.33120573 1.5427148 0.25226855 -1.0315194 -0.8094302 0.5761114 2.7999766 -0.7412709 1.5772212 0.9821627 0.52718604 -2.9033763 0.2989245 1.2822601 -0.2386663 -0.5336416 0.18311039 0.4158181 0.6114012 2.8552418 1.8977455 2.89819 -1.311902 -1.2807031 1.193404 2.6486533 0.4565849 0.30701202 0.57372314 -0.13436878 -0.9127873 1.6154622 2.9760787 1.0427649 2.0568748 1.2096403 -0.16233847 0.35019737 2.2379558 0.7348994 0.17340392 -0.12123026 -0.2481538 2.4232361 1.1637399 -0.81595904 -2.6083534 -0.39532354 0.28139254 1.2752771 -1.067348 -1.7753928 0.8479763 -0.8945794 -1.9654329 -0.3103942 0.5650025 -1.0786163 0.048370197 -0.057172824 -0.17415428 1.3819536 -0.1634232 0.1668393 1.601062 0.66891634 0.61293125 -0.2097762 -1.5355122 -1.237663 -2.4253006 -2.6919398 0.582379 -1.8845154 -1.384334 1.4308194 1.5844629 -0.59334326 -1.7769127 2.1213226 0.79722685 -0.1263009 0.6706318 -0.6218303 1.5044324 3.02732 -2.1047323 0.740113 -0.45307034 -2.1503298 -0.8158032 -1.6323903 0.3571493 -3.4639616 -1.835253 0.90120214 -0.43262517 1.8399827 0.21620952 -0.37820354 0.4796322 0.2908695 3.105517 1.9732215 -0.75897086 -0.7854874 -1.6631398 -2.2701335 -2.0172098 -3.9603856 -1.3877045 0.12667128 0.29257515 0.24775913 -3.6177387 -2.3133626 -0.18157922 3.2199879 1.0466048 1.4329357 -2.2200353 3.4541042 -0.33527085 -1.1772387 -3.656108 0.9874411 -1.9059938 0.8633429 2.2646644	3-oxocyclopentanecarboxylic acid is an alicyclic ketone that is oxocyclopentanone substituted at position 3 by a carboxy group. It is a 4-oxo monocarboxylic acid and an alicyclic ketone. It is a conjugate acid of a 3-oxocyclopentanecarboxylate.
90659802	2.782129 17.918308 9.762285 -14.480712 5.3455014 -33.059284 -3.8284278 9.517984 3.555675 10.402443 9.947933 -20.698992 -9.832154 3.778877 3.9154422 -10.832302 3.345169 0.85748535 -46.79246 12.397339 -17.187136 -23.82222 -12.465246 -29.850159 -16.875015 18.157232 4.2081876 21.310658 -8.837162 -15.885293 5.474643 -11.000397 1.7872332 21.045494 34.178474 10.503384 -15.354641 36.85063 -2.4158099 12.883348 -18.097683 -14.650504 -3.9302144 -1.5465791 -20.947275 0.22105144 -6.4336267 14.767333 -2.5898721 37.50933 20.890072 4.3845744 22.660206 10.272085 26.652378 -12.6500845 -1.4485347 9.701178 -2.7368362 -8.865164 0.61118066 -29.352003 3.28062 29.22489 5.4511285 -0.43982995 2.9797258 2.0803056 3.7699664 -14.649182 0.022030786 1.8965054 -17.983852 16.55183 -3.3998744 -6.00087 -21.208235 24.700233 -0.28105897 5.573649 -22.605272 -11.437969 -3.795496 16.784897 9.960824 -2.7698677 17.392128 8.5482235 31.07889 -15.911913 4.6845055 10.419939 9.569587 -0.8117851 0.77046657 -8.40298 11.447434 4.727946 9.289476 10.867624 21.27869 8.465718 -24.941147 -1.4479005 -3.4698565 15.313964 2.5408516 7.0186234 9.082853 20.914951 -17.472979 17.71494 -8.640062 -6.9293127 20.558561 -13.537249 -10.939846 13.392194 24.164461 27.352274 33.974037 11.664766 -27.213291 -4.397015 15.253524 -51.305653 31.060392 29.219828 -13.41525 20.59433 20.385008 -8.713313 -19.42954 25.785866 38.311264 -0.07118054 15.392471 0.44172597 40.539684 13.942027 -22.685898 2.8772964 7.8744264 13.904154 46.8393 -35.568325 -19.436539 38.772118 -30.826153 5.1974072 17.98457 4.1031237 -22.540627 10.167437 -11.534886 14.762307 31.289532 31.303738 49.780384 -6.5333486 -38.81903 6.2229123 -19.597095 -14.720726 22.402376 0.64810014 44.934532 24.744118 -19.193087 13.319119 15.932268 30.266088 6.068534 -3.436639 -8.974094 0.4647885 39.933613 23.354195 -26.929434 -26.860895 -11.583785 6.4018826 -21.041603 3.1437895 15.513961 4.329468 1.5384966 -10.539201 14.136827 15.610152 12.0693245 29.703768 -3.7967267 6.4055014 0.28741127 12.58651 3.0178638 13.873724 12.884767 5.1377378 -9.1410055 -2.8994436 12.9755335 21.629055 10.638687 -16.286835 -3.3402333 0.7584609 -0.15260619 10.3144245 -4.8623414 -4.8520627 0.35043755 -22.734419 -6.538745 8.762926 -14.93775 -2.7936099 21.425386 -15.845955 -9.603473 8.713118 -8.302694 19.4814 -37.333908 -7.663398 -22.07114 2.7723386 -5.959091 20.065851 0.17350513 5.89535 -5.8520675 -5.8639674 -1.2185745 0.7050286 34.371807 0.52022517 -25.371655 -5.6214433 -6.5256286 -9.895278 6.080882 -7.6632404 18.128098 11.467438 5.0804844 -14.620701 -10.200936 13.244061 14.687056 2.2986183 -9.689988 11.538612 12.449145 3.570529 11.579999 -31.153849 -22.134378 -3.6012125 -5.4726505 -17.989656 1.9378045 -9.176999 13.278755 -6.3303328 11.692553 -6.134983 25.963633 -8.414328 -8.953078 -6.286103 1.7460455 4.5754247 20.228333 39.415905 -8.703472 -14.97073 22.894066 -0.300072 -7.4172983 -5.5515013 -3.6104386 -3.2521763 29.607738 -1.7168565 -5.414609 -6.4901667 27.2066 15.795958 19.616718 -1.2252641 32.37236 -2.1634526 12.5805855 -28.859697 7.3791924 -5.2065773 17.673191 12.977579	Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:0) is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid.
56928126	0.3455162 26.524006 3.2071857 -21.282846 -7.933191 -50.35198 -2.5081968 13.023842 17.210495 27.000175 14.645933 -23.298119 -4.487183 24.740942 20.042074 -23.4583 22.811047 -12.151847 -79.71984 10.668308 -11.530487 -40.95984 -33.20735 -33.148914 -30.807047 2.869187 10.156131 52.437283 -10.540762 -25.573948 -1.1699932 -1.5681188 13.5418825 24.192278 60.860023 10.580346 -9.310562 33.106518 4.538576 -1.1379045 -11.139536 -0.53506494 -6.597559 -17.886831 -28.45199 10.451606 -1.2874535 17.635391 -5.5952044 51.968998 33.80747 -15.799513 40.168537 24.542765 45.240265 -7.623974 -16.839989 10.084916 -13.215431 -22.162354 20.358362 -31.68619 4.375224 41.06581 -22.415407 8.2874775 14.058268 -0.3856966 20.423527 -16.056232 14.287255 21.424517 -48.143124 17.132198 -6.2058196 -10.547244 -50.952583 31.72991 7.7502093 -6.112154 -31.216257 -14.946392 -16.765053 15.7379055 13.565642 -3.019696 23.467087 1.0341895 31.83113 -14.9067545 -4.9203467 6.5182915 22.840092 7.7202106 -4.7299857 -12.793962 33.033 5.495872 12.848129 -11.186758 28.744884 -1.2014035 -46.090775 -11.829263 5.7235227 20.759119 -2.4439163 -1.8039377 19.02987 21.603193 -24.770575 18.710356 -18.02074 -8.492854 22.696089 -28.432884 -21.602005 17.268578 36.373466 45.2087 43.903393 11.018101 -7.238656 3.6385252 16.254227 -78.47043 54.92442 39.21576 -30.448408 38.751404 14.944907 1.235429 -45.864895 46.537354 68.95693 3.7087827 12.537552 2.903102 74.58574 50.23395 -34.750084 0.4680462 4.5913205 25.852234 60.975098 -71.915306 -22.946575 43.03538 -61.54143 11.932169 7.9967647 7.2553263 -57.597496 21.64332 8.22079 10.736264 53.781445 52.34162 78.6395 -25.142136 -71.819305 12.838614 -26.1949 -22.432278 19.472673 -8.999281 65.00253 39.56171 -38.919483 4.664898 27.842007 48.578518 13.868722 3.059981 -21.95774 -6.735871 56.06288 44.189774 -18.178743 -16.091478 -22.099335 5.5913296 -39.63768 -3.0157375 26.019176 0.55239445 -2.5553908 -16.88726 7.344296 2.014769 15.002376 44.928 16.76611 3.256492 3.2606854 20.783112 22.354076 2.801259 6.7394776 15.474551 -2.8633134 -1.2086421 25.810156 41.72387 10.239246 -6.8157115 0.19968468 -7.7186465 8.133959 21.823011 -11.225658 4.9040318 -16.074537 -31.069693 0.5614353 9.262754 2.8037086 -0.9645553 33.616505 -18.377764 -8.785057 17.130404 -18.130344 30.79512 -39.61303 -6.80905 -30.16676 12.400011 9.829217 14.800672 4.864326 13.692129 -5.2378874 -11.170295 2.7972374 6.0154734 35.953495 -16.643316 -39.319546 -32.91115 -11.688691 5.7830734 -1.5050867 -13.154985 13.200684 13.402492 1.3240807 -15.3968935 -13.037716 16.830437 15.500262 3.7078688 -11.539571 14.397259 20.02244 11.8511915 12.830864 -48.04923 -21.910963 1.5286021 -20.726719 -39.028923 -5.2136836 -1.3574864 7.631034 7.4388514 26.277811 17.000938 29.836498 -10.764133 -10.944628 -2.6107006 14.442357 5.9017806 33.99146 49.69988 -5.443027 -15.03673 23.93713 12.513092 -20.88802 15.137814 -14.766305 -6.433934 35.769474 -22.990099 -14.915098 -15.52407 50.485935 25.23932 28.706768 -4.0676465 47.338795 3.3089767 8.107446 -42.720917 -0.38204414 3.6419065 24.611279 13.6002	Beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol is an oligosaccharide phosphate that is a pentasaccharide consisting of one glucuronic acid, two mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-).
57836821	7.230331 10.619779 0.7746815 -5.166048 -1.8913467 -8.427699 -7.41579 3.3155324 -8.722894 7.150823 10.967907 -7.011697 4.2731233 5.0279875 2.917749 -6.305992 7.230356 3.6204197 -16.546396 6.0082364 -2.351923 -6.8222995 -3.4693666 -7.9361825 -8.091255 3.8878906 6.688568 11.716572 -4.5295014 -7.922096 -0.37066272 -3.2243283 -4.155182 5.8584557 15.887315 6.186574 0.14488024 4.8922358 1.6563337 1.929944 0.73824394 -3.028098 0.5142557 1.0973608 -6.664877 4.12162 -1.3206098 1.5962749 -1.9265431 2.072531 6.87134 5.5630136 4.164975 5.0762415 -0.2572095 -2.9436822 -3.5244985 1.7868786 2.2108517 -5.217049 2.214296 -6.902261 -1.19917 9.024296 1.3858498 -0.055854864 4.192967 1.2115424 4.965174 -10.203192 7.0296607 -0.18739553 -6.8900824 0.15608609 -0.99877733 0.84020007 -7.2799983 8.455506 2.2666984 4.907906 -4.233275 0.93967855 1.1860124 11.101106 2.2728565 -2.7982857 -3.765251 -2.7068734 9.565348 -5.0623255 3.953025 2.8661857 6.630096 -1.5094507 -2.189722 1.6967689 -1.6652687 -0.036796585 -2.002554 1.3541812 4.7331843 -1.5153682 -7.042563 -2.3239932 -2.6234984 6.9379983 -2.8942933 2.5763412 3.2787757 4.7390814 -4.380554 -0.8231142 -9.53452 -6.2093725 0.3485988 -0.85344213 -7.534159 8.293433 5.6371474 9.780779 11.1331625 -0.72294724 3.4971595 2.3059444 8.720239 -16.84659 10.356054 9.614812 -5.2913375 7.2429085 7.9815936 -3.1432376 -5.7487416 4.9007964 9.675261 -5.9014726 2.284015 0.6885542 11.467152 5.2587256 -1.0202554 0.28601453 3.457571 5.5762715 9.022559 -12.752953 -5.0536838 8.281364 -6.24452 -2.4443564 -2.31393 -2.1607018 -9.29575 3.7646234 1.5880599 -2.7252982 -0.26162234 9.020685 13.174081 -2.624624 -11.435685 7.215679 0.6967178 -4.501892 8.619008 0.16482729 6.7711267 11.171003 -3.048032 3.157727 -2.38803 10.5501175 -0.31358582 3.1530156 -4.334725 4.2109876 11.633927 4.1608543 -3.723749 -3.444349 2.0202734 1.6868546 -10.0343485 -1.9018869 5.18334 2.9884977 -5.696637 -3.6794615 2.6257133 4.823824 4.0331354 10.0264845 2.4626553 -3.088537 5.5545316 6.9378853 8.314296 1.5655347 6.8351555 2.9290724 3.4844992 2.1755922 0.34612647 0.37370768 2.2023652 -4.3489757 1.3376667 -7.033773 4.4360204 -2.8512428 0.287932 3.1755614 6.863792 -7.406028 5.2760553 -3.132129 2.1420631 -7.358106 4.471629 -3.819745 -1.9298712 7.379236 -4.640717 4.2154493 -11.749538 3.3785684 -9.023406 0.16813616 -2.000764 6.1561584 3.5770495 2.2002387 2.8822088 -3.0153143 2.650334 -2.9926019 4.7799625 -4.562154 -7.5198 -11.475256 -5.019634 -1.9697409 0.4709797 -4.710387 0.72084075 6.3618145 -3.5983925 -0.8099118 -4.5005126 6.8081317 7.5089116 2.962758 -0.5380464 2.3263397 2.8867188 -4.458847 9.065027 -1.4450139 -10.095369 -5.7482443 3.850102 -6.5310965 -3.438995 -3.7157054 0.832656 3.5411842 10.987722 -2.0140107 8.323658 -1.0110378 -3.7927494 -2.1365023 0.7086487 0.17106369 0.5793092 10.72948 -0.123909734 3.1367772 5.7954707 -3.4734867 -8.162635 6.799929 -3.2161725 4.1539927 6.4988823 4.189271 -0.46551967 -1.7207565 8.774768 6.8149548 5.3533945 1.3555143 4.5196013 -0.65788686 1.0190684 -1.8149102 0.037358567 2.1449797 3.4050796 3.3330076	5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid is a polyunsaturated fatty acid consisting of (7E,9E,11Z,14Z,16E)-icosapentaenoic acid carrying additional 18-hydroxy and (5S,6S)-epoxy groups. It is an epoxy fatty acid, an icosanoid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate.
91826529	5.323147 8.8971195 3.8613791 -9.273157 6.462322 -9.218697 -4.069198 8.706822 -6.291942 5.232875 11.923099 -11.7722845 2.6381884 -0.5542302 -1.8368014 -7.92325 -2.3971026 7.5797167 -17.902115 0.7132362 -8.525072 -8.008236 -0.5408854 -15.82602 -7.2927523 10.316219 -1.0884001 14.483199 -9.471219 -11.569123 0.2847364 -8.564611 -3.2968805 8.363958 11.624589 9.310903 -6.267797 23.14721 -1.8249041 9.835361 -6.152508 -10.287705 -3.3240461 -6.811493 -17.217388 0.91991806 0.3534023 3.0660043 -0.58374345 6.4416976 13.894164 2.8033748 10.1631155 5.8422985 10.677895 -11.450306 2.6335404 -3.22677 -3.168722 -6.48421 -1.698946 -16.233425 4.2496395 18.121662 6.8384137 2.98332 1.1063453 -3.78049 8.5603075 -3.3204656 -1.0752497 0.49412844 -9.733373 9.798399 -2.250015 2.2847555 -7.6580057 8.861424 2.4334204 5.625777 -9.028221 -2.8034818 -1.0414165 8.750682 2.2507749 -0.5060267 8.447221 7.4580092 19.289354 -7.884647 1.0349833 8.61022 9.541568 -2.146987 -2.4001756 0.9343531 8.243247 -1.3327382 10.314209 10.195873 9.322124 7.1698484 -5.996729 -1.0525662 -17.061024 5.396291 3.1485353 -3.8514605 5.985418 17.312578 -9.310236 4.6198545 -14.729987 -2.0206604 5.917071 5.6024427 -2.991317 4.8431077 8.905133 11.36005 18.850418 3.0675488 -12.76431 -0.7496269 6.3096013 -28.110903 16.20601 19.604477 3.5546374 13.372957 16.741507 -10.03896 -8.471361 8.385996 12.233072 0.09952013 7.8303947 4.9958663 22.417091 2.2809825 -10.094612 2.0426838 -0.989732 6.6146016 20.042952 -22.85382 -4.134279 19.156797 -13.403933 2.7650027 7.108 1.5003431 -14.914913 2.7773113 -8.267402 7.6044087 9.169368 18.193727 24.78202 -2.6720974 -15.6295805 5.8627105 -11.498429 -11.904218 13.158923 -1.6462692 10.571447 15.502323 -9.621081 12.156713 11.643707 17.174961 -0.8768788 3.0430746 -3.7902641 -1.9121435 25.809618 8.441839 -15.645249 -19.374949 2.5131946 3.174797 -8.761701 -2.3392806 10.945799 6.4120193 -5.571134 3.5795932 5.999142 11.596232 7.0718136 22.500605 -2.3468597 -2.0665314 -1.1661109 -0.3336689 2.38793 10.687389 4.906314 2.7992644 -13.1168995 -2.9986126 5.397563 6.39054 5.4351363 -6.7698455 1.5596685 0.55155087 2.19852 5.1110444 -7.9216723 -3.010416 5.3773775 -12.05043 -2.6715841 1.5221603 -8.892744 0.3431893 17.142237 -3.6981022 -5.422144 8.89108 -9.360889 6.3471603 -26.145428 -0.07280502 -8.456775 0.6563446 -7.121336 8.475276 4.3609047 6.45022 -8.562006 -10.386233 4.124976 2.019181 19.292963 -0.98819345 -8.8076105 0.6609336 -0.29308298 -1.7242733 6.083885 -5.974311 6.793288 2.9352405 3.1584387 -1.9832627 -3.713949 9.802991 6.9186363 1.9258779 0.11266427 0.40532285 2.3040333 -2.5406291 8.015784 -11.592982 -8.927187 -7.176492 5.457969 -8.848119 -0.30784476 -9.10988 13.903399 -0.65529096 0.25679493 -9.205105 11.071397 -5.7750325 -7.886934 -3.6508749 6.9263043 3.031034 6.1803718 17.550894 -5.5315695 -10.184275 10.098936 -5.6038103 -4.083919 -4.0463448 -7.177717 -2.388815 13.039366 5.10968 5.560404 -4.86053 8.0055895 4.956901 15.409184 5.5298653 10.754208 -3.7078505 8.983698 -12.971865 2.0989287 3.4104772 7.07616 9.851702	1-tetradecanoyl-2-decanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and decanoyl respectively. It is a phosphatidylcholine 24:0, a tetradecanoate ester and a decanoate ester.
446922	-0.7593465 3.499706 -1.7964599 -5.564875 0.45453435 -8.235841 -1.3154333 3.9522922 -3.1631482 1.8955097 2.134903 -7.7414823 -0.37397957 -4.6201334 -3.2529676 -5.0933247 -0.44493335 -1.9491249 -7.811712 2.8909247 -4.7855034 -4.820792 -2.3633091 -4.799689 -1.6056681 2.403531 2.8349102 2.5249789 -3.2256534 -6.574511 -0.3587994 -3.1566246 0.98141354 6.2095714 2.6205325 2.303724 -3.4045289 3.8796585 2.1473677 7.7284007 -3.3758245 0.8200617 -1.7450043 -1.2343475 -9.296124 0.16654581 -1.9855684 3.2295058 -3.1545875 4.938484 2.8876405 2.1342082 0.13726407 3.4676108 3.0561738 0.16409032 2.6430688 -0.46491262 -0.9206252 -3.230303 0.4835821 -3.064443 5.193102 2.5658038 -5.88405 4.271162 4.836402 3.374251 -0.4934408 2.0120716 2.3894212 4.697552 -6.849877 -0.47667116 -3.342929 -1.0568886 -2.750662 -0.6097477 1.0113016 6.81491 -6.0954022 -4.8006935 -4.5361676 5.2581563 5.147808 -2.7713773 -0.17750625 4.2555046 2.726675 1.0772316 -2.1804407 1.6064858 -1.9405065 4.33429 -1.8829964 0.7867272 0.8973179 -2.144696 -3.4790075 1.0984488 3.14557 1.4296246 -3.4897997 -3.3304412 -0.68416953 -2.8984294 -0.62941945 -0.041533917 -1.0069617 3.436139 -3.3276606 -2.118337 -4.8019924 1.4514766 2.0423486 -1.604622 4.0903587 3.359184 1.9630169 4.6290646 1.720723 -0.8802717 -4.3545823 -0.75642526 1.0689117 -4.1103883 7.405195 7.47981 -0.18818569 0.81726813 8.26442 0.41454932 -4.1884613 5.643745 4.6695304 -1.9147637 -2.3171868 0.6408403 10.644925 -0.027890187 -0.6886123 -2.8908117 1.1212746 4.571195 7.6746216 -6.960341 -2.6260462 5.284044 -5.3524704 0.3894698 2.2561586 0.16332941 -3.815381 0.87746215 -0.25295207 0.8157449 7.118891 3.944336 5.828958 -2.6532714 -7.7455044 -0.26601458 -1.3996017 -5.1841235 1.7148714 -6.124451 9.240891 3.4647634 -3.9096491 0.06424186 -2.7463458 3.9480805 2.8563926 0.97402257 0.5126537 -2.9772053 9.180647 6.608347 -6.469395 -9.657846 4.4321117 -2.6509652 -5.0486903 1.2863278 4.8101215 2.835444 -3.2749865 0.034800872 4.656143 4.4657063 8.110514 6.188342 2.2468147 -3.5567372 -4.265594 1.9794431 3.4719858 3.2876015 2.010168 -1.5315669 -6.1950884 -3.271814 0.91197133 3.627138 -0.8667159 -2.24314 4.2456813 3.1165068 4.1734867 4.151255 1.4530607 1.450591 0.4442618 -1.4967772 3.6013381 1.7133952 -5.346101 -0.8720025 4.2781215 0.94995403 0.18084753 2.8353639 -4.7741923 3.3362708 -8.732056 1.6556998 -3.4933047 0.18276285 -6.695496 4.5311294 -0.14756554 2.3289866 -7.230642 -2.8261104 1.968574 4.1546903 6.0571456 -1.5499393 -0.120162055 -0.9018999 2.8564756 2.1800506 -1.1964809 -0.22586809 0.4726781 -4.5525174 0.15265588 0.08642637 -2.5535452 1.7015207 6.741897 1.315931 -3.375039 3.992206 -1.7288182 3.47746 6.109545 -4.087052 1.885378 -2.0952792 1.0868827 -6.4235344 0.13777849 -0.26768523 3.001677 1.2383265 3.291274 3.8619347 5.3504677 -3.2429786 -4.123854 1.3510457 3.9455078 3.768385 4.0186424 -0.25951445 -1.4442477 -0.6322226 -1.787775 -1.936943 -4.1639543 -0.8548467 0.6999799 -0.314888 4.535757 -1.4894733 1.2595706 0.8643835 2.192948 -3.423879 8.570809 -2.5011642 2.9495285 -2.2648146 -1.1734867 -6.101227 2.5958261 1.0576392 3.7612727 4.3650637	Asn-Gln is a dipeptide composed of L-asparagine and L-glutamine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-glutamine.
49792038	-1.1193807 10.24651 2.8311787 0.11679898 0.6623277 -19.973106 3.1920345 0.48710355 11.292048 3.8844063 -0.3217463 -5.8230705 -9.647201 9.431915 4.183623 -0.8736388 5.825277 -6.8367414 -23.428627 11.904079 -6.5923467 -14.16181 -10.397094 -3.814032 -10.23301 3.086221 1.9722037 5.3371944 2.0227501 -4.2541423 0.94821966 0.11945742 3.6014206 8.387647 17.260727 0.015390422 -2.6459827 8.612438 1.5084398 -0.41030803 -11.574955 2.8509195 -3.469628 -0.404525 -5.0373826 1.5053896 0.18471208 5.483962 -1.6283092 17.617023 7.9307575 -2.230664 8.903325 0.54359686 14.673622 0.24234407 -3.897307 8.102155 -4.7344747 -3.1935196 4.831999 -7.8433113 2.5049162 7.1013203 -5.6254563 0.37897006 2.3648863 4.323882 -1.1746979 -6.8966093 0.6805027 5.2382984 -9.595473 4.7494164 1.585279 -4.7108183 -14.857199 10.888658 -0.8530272 2.0457044 -5.9649467 -7.803035 -4.5193005 2.0297084 2.5544336 -1.161689 10.176482 2.0819335 7.1707954 -3.4943545 -0.9431932 -2.3800757 -0.08428885 1.4548858 -1.2463686 -3.524498 9.827778 2.5161884 1.3824286 -3.5192618 9.414975 0.88721126 -13.310921 -1.1898978 8.463125 2.2098207 0.012804419 3.0440638 3.0407038 3.6609392 -7.947408 4.3192754 4.45612 -1.533757 13.110403 -8.678316 -3.4316049 4.051839 9.490022 6.8571696 9.154345 2.4212582 -14.077992 -2.5427585 3.8412287 -15.844085 13.826627 8.056638 -12.049606 8.180954 0.2521124 4.557 -10.281746 12.779284 21.225872 3.637393 7.5721135 -4.194116 13.736612 12.297409 -6.416929 1.046802 3.4648395 3.0690272 20.198488 -6.204112 -7.721537 14.4571705 -12.016279 3.186862 10.965191 3.5175085 -10.829103 2.529253 -0.647842 6.465968 18.447119 9.205402 17.345514 -5.2044334 -14.8586035 2.3699758 -8.837951 0.13444246 4.4200864 -3.3334134 26.620054 5.1862087 -9.505363 -1.4395232 8.245668 11.248509 8.063255 -2.525954 -1.9492258 1.4043444 10.795529 9.504643 -0.9217811 0.9056353 -10.075003 1.1083463 -9.10365 -0.42972314 2.1593876 -4.0282617 5.454571 -8.186141 1.9451 -2.2855814 6.4179754 6.2693043 3.7006402 4.182989 0.13400131 7.9897733 2.6173174 1.0423119 -0.8915819 0.67626077 0.57250416 -1.5073444 6.8811364 10.986127 5.7503557 1.093997 -2.5150905 1.542256 2.2364323 9.701586 3.2156765 -0.6912681 -7.514326 -2.1133456 -4.303087 6.3252907 -2.6174247 2.493672 6.3311114 -6.1579947 -3.6685915 -3.9691148 0.4767195 9.01595 -2.3050601 -10.937593 -8.435257 2.251732 4.593591 1.6408279 1.4510093 2.9140713 1.7703403 3.6906474 -3.7453706 -0.028554387 10.866493 -1.4690593 -10.540548 -5.1961865 -4.1379523 -1.6482943 -1.7199185 -0.8658846 9.312652 1.6919297 -1.2581475 -6.319412 -0.60236186 -3.1617117 2.9622095 2.2597713 -6.051264 6.0920076 6.966103 8.689959 -1.1872568 -14.095868 -5.691543 5.1129017 -7.499996 -4.654948 2.5013719 0.16656004 2.7345357 -3.3380866 7.668412 2.4400024 6.9373155 -2.0007539 0.47602576 2.338656 1.0529313 -2.0980167 14.166752 13.924949 -1.899116 -8.699687 5.592761 4.8977566 3.559313 -4.9302597 -0.36144006 -1.0117574 8.393044 -9.063462 -4.076567 -5.276176 8.903829 2.4296722 2.0845804 -6.830961 15.002237 -1.5275888 2.6010883 -12.197356 -2.615672 -2.7592754 8.728434 3.5386798	Mannose-1D-myo-inositol 1-phosphate is a phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the MIPCs), and is a product of their catabolism. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a mannosylinositol phosphorylceramide. It is a conjugate acid of a mannose-1D-myo-inositol 1-phosphate(2-).
3034756	-3.7059069 5.5165024 -1.0047134 -6.0300255 1.5234576 -6.608905 -5.8830585 3.0473297 -6.9416037 2.2154403 10.831051 -8.508419 2.3650465 8.301844 5.2073345 -1.0095112 1.464095 -0.3962021 -12.197875 5.6928453 -7.2385964 -5.710503 -0.73873246 -7.676877 -1.2935196 0.42437643 1.660132 9.35372 -3.170028 -4.557189 1.3131249 -3.4830048 1.962179 4.549138 2.3642318 7.742387 1.8325893 3.3850024 -1.0232649 1.4493605 -3.3389904 -0.17256708 -0.50756866 -5.384599 -1.1095424 -3.8133366 8.457806 -3.8027585 -0.46918344 8.525339 7.8722906 1.7791036 3.4539354 1.9920652 0.20720547 0.026300497 -1.6022167 -1.6454425 -4.0292053 -1.2444096 -2.8721008 -1.5448308 1.1370062 3.539984 -0.9456921 1.7418417 1.9714855 0.13891903 -0.28584337 1.5924478 1.5721136 3.4933968 -3.517256 2.9766848 -4.413395 -0.2896918 -5.7864537 7.1055484 6.0581727 9.421875 -2.0753143 -3.68185 1.0384431 0.46005765 1.2181966 -4.0057697 0.1487967 -2.3410664 10.570907 -1.708535 -2.9346528 -5.4938498 -0.09383194 2.3972785 2.0432124 2.6563044 0.60600346 0.69042736 -6.088446 1.3792803 1.8033534 -4.1746964 -7.022965 -4.354802 3.7818463 0.34417892 -1.6818382 -4.5559425 1.5902859 2.005101 -6.1786256 -7.045546 -7.283163 -1.1031282 5.6428638 -4.0370364 3.6345716 2.8997486 -0.0063976166 5.450364 2.8281107 -0.041154165 -5.1642704 -1.1888874 7.702417 -8.507986 6.994127 7.1016455 -3.7483864 0.85952324 6.8888617 0.87824506 -8.7687 3.5426977 5.312223 1.6257991 -4.82351 -5.332322 6.0157394 3.776127 -3.364392 -1.9390497 -1.2912399 4.799782 10.292074 -10.615713 -1.0560387 2.8020186 -7.8192625 1.8988085 8.2930355 -3.8683064 -12.952233 3.9562511 -1.8254888 0.7333734 5.741409 1.4717871 1.7669952 -8.027586 -3.8472471 -0.06727127 -3.2183444 -5.0330667 8.977278 -2.1413167 10.17291 5.775311 -2.7436929 -4.4982543 -1.3738197 2.560707 5.591567 -2.145545 1.1614865 -4.0577245 7.0081553 1.2877537 -8.551477 -4.268051 6.495687 -1.6642991 -6.356414 -0.11905455 4.8252406 0.18687508 -5.485121 2.5271578 -0.3031007 1.6034657 5.774272 0.30361122 0.4688112 -2.74074 -4.6961007 -0.38872123 3.0534177 -0.07414976 1.0813457 -1.1653787 -0.27415442 -8.183171 3.4588146 3.7565827 0.6275521 -0.4788241 -1.4911534 -0.140912 6.159158 2.32512 -1.3082287 5.2827606 1.7247964 0.007292345 1.9513537 2.0199974 -3.5415835 4.666342 0.45604935 -3.7017832 3.1127245 -6.1504374 -6.9352713 -0.49319017 -8.70377 1.6186405 6.215164 -1.1454047 -1.532921 -0.7270646 0.99798 9.4226465 -0.46255594 -4.2080483 -0.5504041 -0.78211445 -1.1241903 -0.44483432 -0.02889641 -0.7061891 0.4241088 -2.2660773 0.09815194 -2.710866 3.080423 -0.9376184 -0.07584831 -0.9528821 -4.7621007 4.410135 1.697261 6.995974 5.7365947 1.9310576 -5.9223604 -2.100244 4.599758 -4.9229937 1.5904026 -2.9810972 -0.48991013 -4.186716 -4.7320495 1.4457803 -5.2218723 1.420427 1.8374696 2.3397722 3.9860764 3.7607188 2.342047 -3.9064896 -1.346863 6.098659 11.350648 -4.0406027 4.715945 5.4319134 3.4649472 0.86725074 -9.973383 -7.2365913 -6.3317137 8.7228 9.109414 -2.7672806 3.3135345 0.9904177 7.094022 -0.16051465 2.9089584 0.5116869 7.539073 -5.2697325 -0.039031077 -6.0236335 -0.11333173 1.0163637 1.2245388 4.339183	(S,S)-formoterol is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have S configuration. It is a conjugate base of a (S,S)-formoterol(1+). It is an enantiomer of an arformoterol.
14160552	4.9541726 6.1332793 -0.7219895 -1.7729521 -5.488172 -7.6429005 -3.9886472 -2.4770787 4.9531 5.3473663 3.7042372 -4.4938083 -3.1223927 8.795764 0.3995064 0.99689573 14.016694 -2.0056658 -9.915735 5.1060023 -2.7074366 -11.002819 -7.256374 -0.035278305 -6.9171247 0.35908157 0.13086191 10.652551 0.99084747 -3.1808383 1.9883783 0.7900688 -0.004008144 7.1552444 10.379356 -1.0422599 -1.4831066 4.7445483 -2.2151024 0.16944584 -6.7217774 3.5558643 10.914174 -2.9838076 -1.7007537 -4.5009055 -0.24246468 -0.016113564 -3.1789298 3.7327306 7.7425 -3.1297557 4.3807964 1.9320401 2.9718752 9.4696865 -2.1697829 6.96075 -0.85616964 -0.8745237 7.906457 -7.200047 -4.1151648 12.315521 -3.496154 -2.1540694 5.0464964 5.2290545 2.964044 -2.196628 -4.0311804 1.6904854 -6.812931 -1.4671533 3.3379617 -5.182118 -2.897286 10.619833 4.4095054 6.2837186 -3.3146534 -3.3999176 -0.16291746 8.550703 2.8837695 -6.3077736 4.4079556 -3.0130353 9.357311 -3.0524364 3.2894535 -1.4660438 -4.895348 2.3006668 -4.4170094 2.7470992 2.295583 2.4424088 -4.72507 -2.9429436 4.6778893 -8.225084 -9.580218 0.69064415 8.446227 5.6164684 -5.004676 -5.5081973 -4.0567517 7.0727763 -5.8847547 4.0161567 5.8086452 -0.7262829 8.606769 -6.515831 -1.4196937 -1.5690607 8.248698 6.206543 2.0509112 1.5770952 -5.4820933 -3.4534101 8.305101 -9.915592 9.141409 2.9413922 -4.671702 7.1481447 0.33803445 2.0826976 -10.161565 4.6160502 14.265307 3.673333 5.017756 2.6334252 9.3368025 7.3089266 -3.2272294 -2.2785063 1.1928705 3.7982783 4.742519 -5.167809 -6.913489 6.470924 -5.587575 -1.6511033 -2.0230398 0.12065786 -7.312774 4.106139 5.1328325 -0.6405652 7.6382585 4.565046 5.8418856 -4.5528855 -7.1631966 1.503763 -3.6985419 -2.5301738 -8.614431 -1.692008 15.128055 3.413278 -7.307886 -5.9845314 -0.92154723 5.3604145 3.7569249 -1.0667605 -3.3848522 -3.2454405 1.5517364 6.0684314 -0.92377126 5.128014 -4.2202954 3.2319553 -8.135708 -0.91927993 3.6310225 -1.1741531 -4.8442326 0.52175486 5.479973 0.9041795 8.059145 3.778561 3.9185512 -3.5165997 2.275124 1.7286211 9.165301 -0.46201578 2.1826012 4.007454 1.4651142 0.4796662 3.1498985 9.911441 2.9038522 2.0773165 5.742116 -1.2126238 3.7715924 5.972205 2.0077932 0.27427918 -4.415258 -7.3298645 3.3401275 3.1059089 -1.3772467 -3.3803554 1.6408077 1.7948277 3.7435682 -6.6969376 -3.5461674 2.0085533 -1.5529842 -8.733105 -3.085711 0.6496392 1.0749992 5.0208306 0.69324285 1.487375 4.6359158 -1.0855328 0.28986937 3.9898245 3.4945128 0.5668879 -3.6135035 -7.9967995 -4.659464 -2.1566505 -7.5617075 2.5361533 -3.7259696 -4.5493445 -0.115962364 3.3992524 -4.1738076 -6.8619013 3.8355744 1.5092094 -5.1625824 3.4858425 2.1795728 9.390208 5.701076 -5.2099466 0.63178515 0.7701496 -7.7071447 -1.1003294 -2.4533784 -0.34425652 -4.9836698 -5.44998 3.0788376 -1.1956359 4.508675 -2.0268283 0.022024661 -0.65822476 -2.513534 8.072888 6.6654596 1.10212 -2.0632234 2.0860555 -3.0010145 -3.7482774 -10.632448 -4.372485 -1.0249519 1.5465763 -0.71039444 -6.836513 -10.979626 -1.3885161 8.353317 2.494692 4.393488 -4.467658 14.6631565 3.7868192 -3.046358 -13.586842 3.9820921 -4.945035 3.4959538 8.464634	Gibberellin A63 is a C19-gibberellin, initially identified in Pyrus communis. It differs from gibberellin A1 in the absence of an OH group at C-2 and the presence of a beta-OH at C-9 (all gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
56833752	1.7671489 6.0292945 1.951436 -2.253281 -10.95483 -14.043626 -1.9780802 -0.67437387 10.71831 12.536561 9.116698 -9.039171 -5.892401 19.875399 7.112654 -1.9088291 23.210148 -6.978221 -28.679342 10.734674 -7.272487 -25.2518 -8.982891 -5.2118955 -14.210188 0.707458 2.0346596 21.563934 -2.1473572 -11.408261 1.870779 -1.3785708 1.956684 15.784386 18.593243 4.935405 -1.6233733 10.605672 -7.615733 2.770537 -10.233751 7.4198503 13.128913 -8.299961 -5.150439 -2.5725408 4.0949473 1.0808408 -2.2235384 15.661216 12.806719 -7.251539 13.564697 2.043091 9.312025 14.614856 -2.1084957 8.885852 -3.3932035 -5.3264055 11.666398 -12.303601 -2.2404706 18.85043 -7.326709 -7.2382274 9.237576 9.913806 0.77067715 -6.851274 -5.6473045 6.733114 -16.255781 3.6548104 5.649319 -5.94126 -10.577551 16.357904 6.2730336 9.868204 -6.341891 -4.479543 -1.0881901 11.008841 5.9694214 -6.2613215 7.746177 -2.9830673 16.187378 -5.412049 0.51855946 -2.6853483 -1.3558973 4.3120112 -1.3187846 7.700284 8.128048 10.614194 -5.998304 -4.184858 5.8532486 -10.076491 -10.595917 -0.48241192 10.390658 6.6700206 -7.841497 -4.8505583 0.9800114 12.97034 -15.536436 3.3006856 -2.298094 -7.20871 12.773356 -7.245565 -2.3099387 -0.007894525 10.700295 12.892385 8.810959 3.3834693 -10.065995 -4.7826133 10.7212925 -24.097624 17.46882 8.826036 -10.080915 15.734677 4.3308764 0.6898631 -16.877298 9.323111 22.264826 7.71656 5.028646 3.3427043 19.804964 17.074999 -14.71392 -2.0370164 0.5768003 7.2720733 20.80319 -17.509798 -14.182322 12.747555 -12.674314 0.7004782 3.0467231 -5.1023297 -19.988022 8.2930565 2.2029285 2.9902303 12.409774 10.770356 17.84718 -9.148057 -11.477587 5.74696 -10.469288 -5.9001875 -6.7585807 0.9633325 27.08314 11.156849 -15.347581 -6.738523 8.883433 17.19268 5.2935977 -0.72496367 -2.1550677 -5.525845 11.255076 16.28041 -4.8702254 2.54976 -4.28833 0.58648515 -14.167303 -0.58427364 5.3386073 -3.9137826 -10.170994 3.774768 3.22865 0.9124534 11.333876 7.8367023 5.829536 -3.0881963 8.821039 7.803957 9.728832 -3.5461621 2.061352 3.8364332 1.4470367 -2.7608235 8.233551 15.729862 2.05041 3.941228 4.0317936 -3.4908187 7.252964 9.264017 6.3890605 3.160356 -10.403713 -6.9363313 1.4799391 6.1042576 -4.269091 3.4593701 6.137605 -0.3782246 4.4768476 -8.231351 -4.8030677 5.371129 -8.748865 -15.528911 -4.549748 5.8585887 5.9286227 4.6800227 4.137908 9.270069 4.908418 -5.0757623 -0.33553994 1.7960829 9.847917 -1.9276513 -9.969234 -16.05326 -5.592978 1.885814 -5.2283297 -0.3789335 1.5383862 0.023222566 0.34213924 1.4681206 -6.9695225 -7.821011 4.2916627 9.140318 -5.341469 3.6177602 1.0530497 10.420578 5.219589 -10.814604 -0.31489366 2.9438777 -11.300058 -1.8695439 -6.104941 -0.10537267 -2.8784623 -7.071961 9.360252 1.1062558 8.740673 -4.922986 4.594447 -2.6077735 -2.6349955 13.754472 15.982102 4.84233 -3.1072688 4.362549 2.159442 -2.95066 -16.02461 -4.704878 -5.9635506 3.1100183 8.593926 -10.608054 -13.236284 -0.14853834 17.744608 7.641466 10.849308 -3.521892 28.735397 -0.09188249 -4.2486763 -23.696337 2.5121403 0.03951295 7.791037 10.499037	(16alpha,20R,24S)-2,16,20,25-tetrahydroxy-24-methoxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside is a triterpenoid saponin that is cucurbita-1,5-diene substituted by hydroxy groups at positions 16, 20 and 25, a methoxy group at position 24, oxo groups at positions 3, 11 and 22 and a beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a cucurbitacin and a tertiary alpha-hydroxy ketone.
56927883	0.2956727 18.565546 7.506114 -14.213298 0.29592606 -29.423313 -6.226314 7.549429 0.93165857 9.967514 11.285658 -17.98679 -8.239131 1.72761 1.2016053 -8.2923975 4.1763825 1.4081109 -44.626713 12.098898 -17.685217 -27.340471 -13.720157 -27.244322 -15.032855 18.03013 5.97366 21.302942 -8.678517 -18.519508 6.6167192 -15.096652 0.6518557 21.939531 31.721455 12.72833 -15.248225 33.477806 -5.2939034 12.106898 -15.161659 -10.375067 -1.1301197 -3.0969121 -21.152328 -1.6253953 -5.39989 16.197088 -5.1859913 34.109653 21.500977 3.2424428 21.536236 12.199871 22.050812 -9.954909 1.3608211 12.068197 -2.8097456 -9.261499 3.0820649 -27.473581 6.4719467 31.383715 2.1959822 -1.0408467 7.8665013 3.5474854 3.8284914 -12.508666 -0.82242185 4.285121 -19.796707 11.495897 -2.1234052 -5.015081 -19.174158 23.041798 3.429323 7.8742275 -22.959185 -11.616721 -1.8856683 18.300505 10.855541 -6.1877365 17.444973 7.7094355 32.86482 -13.51864 4.4779496 8.207573 8.099086 2.1336386 -1.4591012 0.039791465 10.523315 3.548668 5.3690295 7.9169393 20.475023 5.411852 -24.94895 -4.619764 -0.07407773 11.28997 -0.82485366 7.7875156 6.0100427 22.565643 -16.611488 10.807237 -11.202125 -6.45898 21.834599 -13.01303 -11.340632 13.369945 23.184488 26.45089 28.274044 11.228681 -26.846094 -4.8210135 19.121101 -47.186783 31.54294 30.623205 -11.644936 22.24383 20.631754 -4.166873 -24.346708 26.453402 39.683018 -3.565988 12.533138 1.0985044 43.40655 14.675788 -18.889175 -0.64800346 5.4819384 17.300364 42.94198 -36.299046 -17.66082 37.400517 -28.079252 2.8019428 12.514671 5.5664105 -27.451717 11.430879 -6.8136835 9.418221 32.06505 30.407158 46.143692 -9.819706 -37.07737 3.7027538 -21.662563 -15.36735 19.678675 -0.51498616 42.33649 23.157658 -21.154272 11.886855 12.673019 28.074965 7.7496576 -4.342514 -11.061666 -0.5571859 42.8856 28.364609 -25.569643 -25.272512 -10.563766 3.2615566 -22.596596 6.057206 16.253088 5.279552 -0.108742185 -5.4275446 17.140919 14.939889 13.88704 29.211157 -1.7847686 3.1266356 1.8664696 11.99423 8.5106945 13.692485 12.565813 4.628702 -8.319509 -2.6759863 13.091356 22.225422 10.718991 -14.236425 0.9771192 -2.5181286 1.0889075 8.390338 -0.012459129 -4.034739 2.1490777 -19.947342 -2.61714 9.597876 -14.228162 -3.4108205 20.024822 -12.836996 -6.07528 7.018018 -9.697529 19.933231 -40.021294 -6.3133335 -19.511406 5.2120547 -9.40834 20.408026 0.4711609 5.716092 -5.5159626 -5.630384 2.2905593 -2.2326262 29.494726 2.1918528 -24.252462 -9.126128 -3.3047867 -9.11237 3.1835227 -8.078672 18.367725 6.9089594 4.102121 -11.975931 -11.763811 12.151666 19.111437 3.5881548 -8.956233 12.79842 9.418329 1.420672 14.4182205 -26.681776 -19.55475 -3.5956593 -4.0238676 -17.722858 -0.15351894 -7.6042604 10.583317 -5.884642 11.190787 -5.4303617 27.35517 -9.563008 -5.617076 -6.159927 -1.4207625 5.6577225 21.627083 36.05221 -7.7542744 -12.805128 18.404379 -0.5217269 -11.154947 -2.7363842 -2.0651393 1.4674052 29.797783 -3.4395869 -9.329931 -2.48978 27.723272 14.343316 22.058355 -6.012869 35.860573 -6.341136 8.86897 -32.73005 6.6511893 -5.540829 16.671053 14.441696	GM3 lactam is a lactam obtained via formal condensation of the carboxy group of an N-acetylneuraminyl residue and the amino group of the adjacent galactosamine residue in the ganglioside (2S,3R,4E)-3-hydroxy-2-(stearoylamino)octadec-4-en-1-yl N-acetylneuraminyl-(2->3)-beta-D-galactosaminyl-(1->4)-beta-D-glucoside. It is an oxaspiro compound, an azaspiro compound, a lactam and a ganglioside derivative.
49859679	6.61972 19.95473 5.544047 -8.492448 7.2495594 -26.39771 -5.693247 16.354368 5.5515327 12.680654 18.25276 -14.7350235 -1.1375884 11.3222275 8.984255 -9.776431 6.92885 -1.1396935 -32.873394 13.710465 -21.907734 -19.6081 -17.242231 -17.525438 -14.406381 5.7634735 4.0164537 17.585363 -8.610559 -15.086921 -2.0266392 -2.5841346 4.186685 15.892644 16.96073 8.812403 5.3353515 17.21422 0.19319907 3.9898667 -14.856591 1.38001 -2.9406993 -9.772671 -14.767235 0.99735177 11.779499 -2.0025969 -3.6351242 9.171223 23.78286 -1.5862033 13.149725 10.49057 16.479683 -3.8658779 -0.10717589 -4.2244368 -10.4941845 -11.116331 4.188498 -10.312108 7.9931507 10.390224 -3.990088 -1.0670197 7.731207 2.3164294 3.1208968 4.2526264 1.854078 7.967609 -18.301943 6.905618 -3.0744762 0.05002102 -20.75304 8.867654 9.022262 8.219593 -6.5075316 -12.606964 -1.848229 5.5686727 2.3082938 -3.236216 11.599601 7.4778423 16.871828 -8.431413 -4.6099515 -4.307613 4.5991416 3.9592876 -7.219053 1.0319167 15.64011 -1.7198921 1.1621883 2.3857698 8.61522 5.428193 -12.580037 -2.1184587 1.2378376 -3.9302769 -0.17111547 -4.6316123 7.996159 19.052673 -19.081211 -6.89854 -10.923508 -1.8752744 18.255064 -1.6556598 -1.0304914 -1.8242462 13.509094 13.772431 18.360615 -3.9018543 -26.372662 -2.0582614 14.091354 -22.924719 28.191444 16.605204 -2.5642037 19.240534 12.02671 1.3112005 -19.490227 16.871696 26.110832 4.9738054 6.330739 -2.8446016 25.280817 17.304024 -0.7590698 -7.2716746 3.0006747 17.240181 29.347883 -22.553894 -3.8883917 24.452812 -22.63728 3.3182907 18.24567 -0.006716788 -26.15781 1.709875 -6.264659 5.4628415 19.238995 18.21225 18.821196 -13.489649 -12.263404 1.7686638 -19.955715 -10.680287 11.048666 -13.910098 30.323376 11.599861 -18.849527 -4.3833046 5.9015813 10.492155 13.948078 -8.094012 3.3684957 -7.6298933 22.4019 9.097247 0.9532894 -2.8676634 4.513602 -1.7999283 -10.02937 -4.3276873 11.892435 -1.0611043 -5.1638055 -2.2196352 1.8929745 -0.37188998 16.191935 10.141796 2.6800697 -2.8130279 -11.523575 3.6147802 3.9039717 -5.4952006 -4.759347 -3.3096414 -8.132609 -14.839363 11.218508 18.224813 1.265375 4.2258043 3.0232909 -3.545473 15.734171 14.749557 2.1468914 5.491472 -0.8931964 4.9859715 1.017483 10.902519 -4.8584757 8.886167 11.537363 -1.5819294 -1.046818 -12.211652 -10.84516 5.527582 -17.105154 -11.473948 -0.30387223 -1.04783 1.8201047 -5.300868 -0.38910747 16.900202 -4.583468 -6.6834335 -0.12802488 2.2108884 15.287741 -4.205408 -0.24356337 -5.3246837 8.353595 -1.5316335 -3.2916892 -6.587685 12.708915 -2.9587154 4.2402496 -5.6335454 -3.6673448 -0.4164857 13.663946 10.583693 6.8138504 -0.43091914 -5.014124 8.134893 4.679969 -20.753935 -2.9503744 -5.7562633 -1.5618246 -9.097916 -4.832563 -1.3595207 2.8578482 -4.9206405 4.9972744 5.563891 9.272612 -3.5663817 2.300252 6.260788 14.12181 3.8684514 25.424253 1.2198889 2.0585945 -10.687584 0.17839621 3.9413707 0.64412487 -10.580589 -10.4787 2.8476815 14.592295 -11.391215 1.2828033 -7.501863 9.196696 -5.2020073 16.801151 0.55315804 16.099297 -6.7672105 4.156702 -17.281208 -2.1879878 7.5754733 6.4701104 7.913634	2,5-dihydroxybenzoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,5-dihydroxybenzoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2,5-dihydroxybenzoyl-CoA.
22572548	1.1425756 1.3158311 -1.4755933 0.85191643 -0.4148883 -2.5045776 -0.094670236 0.5101255 0.7583193 2.2189739 3.8933127 -3.090249 -2.1590223 1.387404 0.7534659 -4.1066756 -1.5102035 -1.4110086 -3.098322 2.0392785 -3.8307123 0.79328144 -1.2209252 0.40456665 -0.34135988 -0.64105046 0.05698508 -0.3359419 -2.793212 -0.33680028 -2.1259053 -1.5232028 -0.37184083 2.2020454 0.5109179 0.28371406 -1.0429974 2.6123188 -0.77270365 1.9782145 -1.2362162 -1.8538215 -0.74729323 1.669042 -0.5277262 1.2951852 4.0270743 -4.083467 -3.6030655 -0.054716945 2.3368495 1.1256616 3.8308558 3.0244098 0.8536122 3.0649302 -1.7093918 0.8275685 -2.942823 -1.2956655 4.197324 -0.700484 -0.66756815 -0.88066834 -2.1252947 0.7061302 1.671784 3.5827003 -0.6689644 0.36478424 1.4511933 -2.7438104 -1.681155 -1.4763098 -0.30850133 -2.848746 -1.0297937 0.9104301 5.092581 3.420823 0.90846163 -3.008985 -3.847794 1.3871255 -1.1933823 -2.4814363 -0.9339782 3.6760285 2.3262298 2.2587497 -0.39588308 -0.7945626 -3.9913352 0.6508944 -2.812568 2.3480844 5.3687806 -1.4458932 -0.28258526 1.7556158 -0.03526339 -0.6775789 -4.0571194 1.4704816 -0.4109563 -1.2838278 -0.32834494 0.0613181 1.8795274 -1.2198297 -5.454521 1.7690955 3.5496168 -0.72884643 3.1828377 1.4652483 -0.15203597 -2.394269 -1.6271735 2.5516238 3.9904916 -1.5380039 -3.8669631 -2.4557996 -0.046206713 0.27612445 2.5690644 -0.86596036 0.2271343 1.451224 0.40036932 -0.24876088 0.30756706 0.36051536 0.35254407 -0.78613377 5.888717 -1.3667525 0.8916877 0.37459254 -2.220252 -0.30766863 -0.12560724 -0.7663662 3.6335034 1.7088671 -1.6737193 2.8131819 1.3785447 -0.5795791 2.1863954 -2.5736022 -0.16645876 -2.360328 -0.17225884 1.3452382 2.5437477 -0.72856367 -1.0631851 2.7255821 0.35056126 0.09764761 -3.4857278 2.5260773 1.6922619 -3.2771437 2.3691552 0.017000198 -2.6644857 -0.60758114 2.3205285 0.25063336 2.2871296 0.13292223 0.21337247 0.66852427 3.311625 4.1002746 1.3918543 -1.2858448 -0.2628237 3.61537 -0.90507317 -1.9712425 -0.27320054 0.9303766 -0.78199625 1.9469472 4.1055665 0.32935447 2.6719248 3.9855816 1.2750533 2.8076193 -3.2419443 -0.9035172 3.7651844 0.1255005 -0.4018843 0.27098012 -2.0441532 -4.924734 3.666391 4.7154346 0.8606757 1.2423372 0.81549406 1.6975816 2.6538565 5.1032615 -3.1431308 1.3172724 -1.0493071 0.86274254 1.429775 -0.91630536 -0.1925959 -0.48823187 -1.4014585 -0.26526448 -1.3935647 -4.2520247 -1.1683264 2.470472 -0.50745 -4.7921777 1.0655398 -0.5550417 2.6102085 -0.2840612 2.2302458 4.4117584 0.63166195 3.7714326 0.9009345 0.7168683 1.0208068 0.3810343 -0.4718262 -0.18303981 2.2729514 -3.2646604 -3.0755944 1.0397387 -0.41797107 -0.34438017 3.5604765 0.1597933 -2.2117789 -1.476938 0.11806819 1.9477316 1.9233084 2.511688 -2.0869267 0.32670686 0.15625246 -2.7514465 2.6851017 0.3777119 2.0666575 -0.49034488 2.63232 1.2864629 0.3424037 -2.1018348 -0.19068474 1.4230156 1.4225093 2.632437 2.4842834 0.18688378 2.241232 4.531181 5.1401906 -1.509235 3.4851527 -0.7383856 0.15604573 -0.8906951 -1.8975219 -3.4793255 -4.574905 2.5395133 6.0616655 -5.3464713 1.5944533 -0.61586845 1.3050084 0.7482337 6.003782 -4.134162 4.8549466 -2.5402005 -0.63666147 -3.7349825 -3.0116227 1.709127 5.458019 -0.638801	Manganese(II) sulfate tetrahydrate is a hydrate that is the tetrahydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.
49792005	0.67755747 7.9791083 4.683766 -2.2259965 0.40758634 -13.354288 0.047035255 1.7944585 5.9977703 2.918868 3.334818 -4.1949487 -6.1366887 4.3337283 1.7163053 -2.3795128 2.0860815 -2.9827023 -14.964749 6.939819 -6.478077 -8.652821 -7.1434274 -3.9780543 -7.037083 1.9699929 0.46674496 4.164107 -0.5455447 -4.3260217 0.59326285 -2.1968606 0.4559177 5.0802336 11.647732 1.7220148 -2.2131717 7.1733108 0.17276621 -0.09334346 -7.559698 0.28107846 -2.2021413 -1.9986297 -3.6349988 1.5087029 1.4395334 3.5405762 -1.7365263 9.455067 7.5273128 -1.5134774 6.304459 0.63881737 9.247696 -1.6156518 -1.135803 3.6437833 -4.361234 -2.9406424 2.239674 -5.7930865 2.4724388 4.79121 -1.746121 0.66189915 3.341624 1.2133033 1.3314781 -4.1588798 0.114530236 4.6160665 -5.898408 2.294439 -1.1551372 -2.2725031 -9.529771 6.9911003 -0.5175482 1.8434367 -4.4829826 -5.207232 -3.1281393 0.5183918 2.0257788 -0.8944986 7.9863667 4.25153 7.0476685 -2.0153072 -0.8261769 -1.0549164 0.34168494 -0.44203967 -2.1460779 -0.73585224 6.5453324 1.9036317 1.6281489 -0.64202535 7.201245 1.6734687 -7.504527 -1.615428 1.0001435 0.26342976 -0.036731213 1.2605106 2.714236 3.675654 -5.6267757 0.6874815 1.0009581 -1.4414442 9.891727 -3.4453683 -3.9411638 0.6851413 6.594936 4.0955787 8.465323 1.4068649 -11.317653 -1.1963743 3.302042 -11.964916 10.306493 8.040251 -5.4044385 5.810581 1.5964391 2.2833543 -7.052286 8.527245 13.367213 2.2260156 5.381749 -1.3121164 11.520517 6.636413 -4.525964 -0.1449703 2.0053139 3.9498446 14.570227 -6.775773 -3.3901725 12.105753 -8.077095 2.1223676 6.945232 3.0089874 -8.147511 0.41190106 -0.14932594 4.769381 10.427997 8.2908535 12.087203 -2.9288988 -9.712093 1.424931 -5.9838367 -2.5373151 4.021652 -3.1909828 16.060135 3.3083086 -7.3441386 1.8883779 5.8267183 7.802928 4.6987844 -3.0452487 -2.5528145 -0.7091622 10.498653 7.2835674 0.40248057 -2.8898482 -5.4982934 1.3247548 -6.081652 -0.28253657 1.0874748 -1.7070224 3.5730088 -3.7795153 3.090991 0.40026748 4.486269 6.847741 1.2025299 2.6969564 -1.9729574 3.7818332 2.7054358 1.1830935 -0.83254457 0.34936967 -2.6967106 -1.0181342 5.2935023 8.879373 4.367081 0.41725922 -1.6026706 0.79058236 1.8053147 6.365886 0.68991137 -1.9511887 -4.989297 -2.2559562 -4.483364 3.6897693 -1.1731535 1.9606069 7.3847694 -2.8232195 -2.769767 -1.5649036 -1.0771148 6.4872265 -4.5801177 -6.5082946 -5.196748 1.4439048 0.74037147 1.9683647 0.5859773 3.463236 0.3166929 0.705984 -0.52940494 -1.1710203 8.78464 -0.9020593 -7.009209 -3.029076 -0.47770822 -1.6201698 -0.37606955 -3.2685938 8.233599 2.044805 -1.0442984 -2.531415 -0.279641 0.19478679 3.0656228 1.7017003 -2.0747893 1.5177441 4.470491 3.4527628 0.6045063 -9.743106 -3.5556746 2.1074178 -2.6751347 -3.1908967 3.364378 -0.5970537 3.6789331 -2.9682796 3.2740345 1.1625175 5.3078623 -2.8124287 -0.08840676 2.216518 1.8800471 -1.8863719 10.863806 11.373638 0.18168613 -7.740567 3.4712203 3.6198294 2.6431744 -3.521936 -2.00142 -0.88744754 7.495644 -5.369465 -2.2311945 -3.6251297 6.36084 1.7832009 4.703755 -2.0490437 9.750975 -3.1373014 3.1873364 -8.164272 -3.3275588 -0.16132364 5.4353375 4.111254	2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate(2-) is dianion of 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate.
122164872	4.890466 7.169267 1.9034333 -7.0123405 -2.285263 -6.207541 -4.619875 4.7001867 -7.6180196 6.4057374 8.815074 -6.7345552 4.15837 0.091288984 0.13091698 -5.7879252 3.8323898 4.4617805 -10.497611 2.6382115 -4.2723317 -5.6010885 -1.8183931 -10.639865 -4.7611732 5.9345145 4.9364543 11.164253 -5.69812 -7.5407333 -1.9108334 -5.9978065 -2.2094445 6.0217996 10.607125 6.764481 -0.6370444 8.540625 -1.2165891 7.414336 0.083373725 -6.8800015 0.4116461 -0.7136019 -8.814951 3.9573865 -1.0199984 1.4154191 -3.442331 2.7006807 7.5304065 4.3180895 6.044692 6.2769957 2.2610621 -4.3399324 -0.4044991 -0.43630606 1.1590167 -3.7063966 0.51054937 -8.359729 -0.33638716 9.631702 2.5741491 0.9778062 2.4457889 -0.7253927 5.07339 -6.4790263 4.690701 0.74407643 -6.379586 1.5040207 -3.1689548 1.4920622 -4.761511 5.6653585 2.9557164 3.0811987 -5.0232134 -1.6432825 1.4315943 7.972234 1.718029 -2.1006007 -1.5658667 1.5046301 9.149823 -5.208076 2.060364 4.5668178 6.124739 -0.610423 -1.9726661 1.0740267 0.08273229 -0.23661041 0.3748443 2.9413042 4.55009 0.93357885 -5.884432 -3.4414139 -6.6775465 4.7067304 -1.970008 0.020975322 3.854159 6.523856 -5.2877483 0.825221 -10.950634 -3.1482968 -0.79704666 0.42332464 -4.377878 5.4302907 5.366115 9.408369 11.87178 0.22344595 0.71626437 0.3551665 5.6465173 -14.878002 8.263372 11.246993 -3.3287575 6.731064 10.183327 -5.534429 -4.690062 2.7008362 7.0487304 -4.491094 2.3020048 0.19406407 13.4260435 2.5139246 -2.7104182 1.2647833 1.8966905 6.6507053 8.310985 -14.574302 -3.281476 7.6266775 -6.149758 -0.3226147 -1.2068309 -1.2042103 -9.655491 2.1878178 -0.8432393 0.05463437 2.0482183 8.245109 12.862092 -2.1909175 -11.903553 6.3200884 -0.9770396 -6.2074776 7.4153094 -1.3732436 3.575653 8.661898 -4.662403 5.62325 0.2526332 8.688728 -0.6183824 2.7929194 -2.2881474 1.3763582 11.85893 4.603949 -6.3734555 -8.373877 3.5472345 1.5288948 -7.133458 0.6598581 6.421865 3.5001822 -5.287562 -0.28385514 3.1820228 7.5148573 3.7474535 12.075483 0.23144184 -2.7585576 0.9618983 4.4726167 5.806948 4.1293087 4.794027 0.8689534 -2.4807742 0.95484596 2.7871773 1.5582752 2.0204206 -5.067619 1.3210812 -2.5993729 4.081876 -0.26434314 -2.262602 1.7809851 5.7258635 -7.986743 3.923439 -3.8864465 -2.6273308 -6.38105 6.466334 -2.949158 -2.2276413 8.685998 -5.353058 4.7212415 -15.180246 3.678092 -5.348696 0.8587928 -5.197437 5.0829997 2.9248116 1.84357 -1.8933992 -5.049671 3.6914344 -1.6279784 7.93869 -3.8678112 -5.4046497 -5.366255 -1.9866365 -1.3543819 1.3795508 -3.8334153 2.08303 3.4196506 -2.00246 0.2896318 -4.70346 8.268955 8.238092 1.4005256 -0.901224 2.547302 1.6348822 -4.503255 9.825602 -2.7488205 -6.7058587 -5.3424506 4.6537857 -6.609465 -2.6384187 -3.5631702 2.9465868 3.6848474 5.7162733 -3.2288215 7.7323866 -3.5931945 -4.1736164 -1.8729093 2.748729 3.422841 0.6327684 9.941696 -0.37593955 0.8675829 4.3632007 -4.294407 -7.463523 5.1607437 -3.2022502 0.24405512 7.478474 5.025183 0.94184756 -2.6023715 7.1380606 5.7373023 7.8974156 2.9656303 4.436939 -1.6436698 1.9034158 -3.4567044 2.6557558 2.0864487 3.661476 3.1148083	10,11-dihydro-12-oxoleukotriene B4(1-) is an icosanoid anion that is the conjugate base of 10,11-dihydro-12-oxoleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 10,11-dihydro-12-oxoleukotriene B4.
122198190	7.194006 5.3501115 -0.5185705 -3.0817173 -6.850385 -4.8550806 -4.245913 -1.9153535 5.3626914 11.327993 12.139998 -10.597212 -5.232896 15.45221 6.0057077 0.8423928 19.40447 -4.7776365 -11.534455 6.9402013 -4.165532 -18.299202 -10.347281 2.0785463 -11.07723 4.9444394 -0.14116447 18.133032 -0.13370529 -10.781125 3.238053 2.5373068 -2.5617213 9.19494 14.429924 0.047519565 -2.2427242 6.9585867 -7.2860065 0.38251323 -9.854792 7.5537224 21.257645 -4.9952984 -4.168175 -1.0086607 1.3145958 -0.610939 -3.8256 5.9403853 8.461796 -8.9506855 6.9769764 0.7750052 3.3638256 14.462552 -0.12488672 13.018003 -1.5550929 -1.5264452 12.117373 -10.55412 -4.5389166 18.775154 -7.874205 -6.593786 4.135309 5.7860346 1.7170184 -6.019809 -8.458942 0.71580803 -12.226781 -2.2545996 7.1012297 -6.299138 0.3356429 13.417237 5.229316 6.230249 -4.154076 -2.6186607 -2.5507371 10.732335 4.4788566 -6.833137 3.561856 -7.2735987 12.794109 -2.6898868 6.801136 -2.416259 -5.646802 4.1042542 -0.11572319 7.9373126 0.9835719 5.7716904 -9.945116 -5.459729 2.3727117 -14.42538 -7.70619 2.6597762 7.578724 8.931755 -10.638646 -12.330662 -4.6653876 12.177187 -12.324672 8.834656 5.26358 -1.7325047 10.123672 -7.936739 0.238473 -2.770779 7.812469 12.224438 4.8278503 6.3427773 -4.764961 -3.1538053 13.109396 -14.613789 11.243704 4.1122465 -6.142979 10.611052 0.1784195 2.8550422 -13.754427 2.8426435 12.815077 6.9478717 4.1548796 2.9590006 15.04668 10.654603 -9.370992 0.5064773 2.4813347 5.972786 3.9247727 -11.110453 -11.075724 6.566136 -5.4691525 -0.431785 -7.463716 -3.2846932 -9.133375 4.372546 8.884548 -1.3375268 7.073317 6.9311833 11.374703 -6.153343 -6.2013683 2.7075093 -7.16498 -3.1398609 -17.048717 1.2353292 14.409469 3.345494 -9.967444 -6.242141 4.0929813 9.095456 1.2085215 1.3528317 -3.8002214 -4.18516 -1.2027531 10.197469 -2.956198 2.9145224 -7.434168 5.3423214 -11.230034 -0.077455625 7.946667 1.086427 -9.61155 2.4858143 3.5442271 1.650522 11.613863 6.6879635 6.171214 -9.560541 7.2232723 1.4190998 10.517164 -2.3062346 2.8656783 3.9012618 3.9424684 4.848023 7.0203657 12.472524 4.3948784 5.4519296 9.202965 -1.0542192 5.285282 8.487353 1.4058636 -0.20716529 -10.945872 -9.914658 4.988245 1.8668507 -0.37090626 -2.9023442 2.533209 3.4888785 7.6716933 -7.2378263 -7.7047067 -0.19524485 0.4259083 -13.396348 -4.3079104 5.2159357 2.4694493 10.559497 -1.2597781 2.9370027 4.3162007 -5.7129903 2.4344802 4.507838 5.3388815 -0.5292252 -5.441472 -15.867425 -7.209982 1.8989801 -8.040426 3.6713686 -8.684574 -3.4866726 -1.650969 9.039234 -5.936414 -8.131959 1.8252009 2.1454644 -5.304564 1.9081606 1.3681235 13.187206 6.8745575 -5.707069 3.6042447 -0.09768623 -12.4422035 2.0291016 -8.003218 0.004072429 -4.9736223 -7.523155 5.634969 -0.7017048 7.534232 -5.7316427 1.7069781 -0.7749679 -5.2607117 14.884713 9.620172 -0.08609131 -4.0498967 3.236775 -3.2067027 -7.495874 -14.46939 -3.2105157 1.1836069 0.39032716 -1.0693603 -7.5156517 -16.061707 0.8428352 13.458583 6.0733056 8.944497 -4.524802 19.138521 6.451084 -7.343415 -18.165033 1.9642546 -5.049548 4.561323 9.242925	Triptotriterpenic acid B is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a diol, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
51351727	-1.6890018 6.6315274 -3.5752323 -5.346362 3.0054805 -4.3456693 -6.8834763 4.219653 -4.5500326 0.6391981 7.3502097 -5.956028 0.4263337 5.3139286 3.25215 -2.2471364 4.1846757 1.8224709 -13.447679 5.0404277 -6.6870766 -5.597886 -0.18834661 -9.339396 -0.60440624 1.1121356 -0.042843346 10.280231 -2.731333 -5.566642 -2.2837656 -2.8902698 6.0936837 6.3372974 1.5742749 8.628935 2.651508 7.205123 -1.0160781 0.9934119 -5.5355005 -0.9990126 2.0363083 -6.6689568 -4.0757895 -1.7919563 8.360751 -5.7453656 -2.5909328 5.697801 7.517948 1.1236157 8.246301 4.119111 1.245048 0.9581502 -4.240971 -3.9378474 -5.943051 -1.8969321 0.6272712 -0.048760206 0.80284905 5.1311946 -2.0707443 3.1542554 1.5978771 0.5731792 0.73558164 2.6978612 2.9997444 5.5596204 -2.3189354 1.3128363 -3.4248939 0.62543213 -3.6666334 6.5557103 8.143007 8.01037 0.04621367 -5.444112 0.3884554 -0.7231367 -1.2066047 -2.1952975 -0.8633301 1.5054677 10.949605 -1.3528016 -1.9862053 -3.385129 1.167594 3.1371372 0.53859776 1.8993223 -0.1497609 -1.1034771 -5.3431563 1.4773512 1.7293651 -2.618071 -8.32744 -5.032761 0.74074346 0.8678528 0.54797006 -4.9999504 2.0811284 5.4828477 -5.820025 -4.7913384 -7.510001 -2.2767067 3.6613784 -3.9579866 3.7299752 3.4267557 -1.5676188 7.9433126 5.1167293 -4.0552526 -6.036773 -2.29583 7.4663563 -9.982484 8.716714 5.839315 -1.1844302 3.0056536 8.100005 -2.926126 -8.602979 7.33528 7.881831 4.2334247 -2.2843044 -3.9224482 7.138557 5.4599032 -2.1791546 -0.5910208 -0.567331 3.2863238 9.679396 -12.72127 -3.419442 6.18435 -9.4549055 1.4557791 8.98075 -2.9267614 -9.963624 0.7681563 -0.84542453 0.79643416 8.473246 2.1916182 3.3610697 -6.987488 -5.1623435 -0.9754175 -7.1935053 -3.9166644 6.9576144 -5.1514893 11.402705 6.0008407 -5.9250393 -1.1773558 0.7192842 1.243278 7.925299 -4.3599157 3.127396 -5.179522 7.028808 -1.7359142 -6.78218 -2.4543662 7.3004913 0.14536646 -5.7324157 -1.9579397 6.558698 2.6422756 -6.8659277 3.564622 -1.8070635 -0.043659538 8.966028 1.7388481 0.07110733 -1.6225945 -5.764333 -2.2508786 2.2450137 -0.924802 -0.52634066 -1.5800674 -2.2671182 -9.648574 3.4914205 3.2969725 0.53226364 0.8481141 -2.3069677 -1.0371845 4.537438 2.3071868 -5.926983 7.8821516 4.0980935 -1.8227272 5.7737303 -0.21665308 -4.6426535 0.78668356 0.58797 -1.7273331 4.056679 -4.1536627 -9.230812 0.116404355 -8.41973 1.2265314 5.424063 -5.189416 1.4244478 -3.0994496 2.2947118 8.67118 1.0075783 -3.7762163 -2.415032 1.252578 3.290785 0.056892484 -2.2920203 1.8093798 2.196492 -5.0955153 -1.5866185 0.15043642 -0.2805206 -2.3775072 5.4314837 0.75786644 -5.503075 3.7507014 2.2497423 5.2450957 5.88076 -2.1711788 -6.502789 -3.2068143 7.040925 -5.797052 1.4226308 -7.075793 0.025753006 -4.6386695 -3.2153199 1.931539 -4.6383204 -1.3178005 -0.38382372 1.2441312 1.5373936 2.1113517 1.2941111 -2.2979543 4.1726923 7.63977 12.421001 -2.7276328 0.85317904 3.0022078 -0.3866396 0.48617128 -10.0117035 -7.568616 -6.2416005 4.5674996 5.6382537 -0.9094626 5.122954 -2.1605875 6.61463 -1.6021146 3.224087 2.0246072 7.0337424 -4.052774 5.586837 -2.972815 1.5352862 4.2005186 1.5727758 4.6680713	5-[2-(2-oxoethoxy)ethoxy]-diclofenac is a member of the class of phenylacetic acids that is phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position and a 2-(2-oxoethoxy)ethoxy group at the 5-position. It has a role as an allergen. It is a dichlorobenzene and a member of phenylacetic acids. It derives from a diphenylamine and a phenylacetic acid.
102189647	1.4452685 2.4980445 -2.718446 -1.9704303 -2.3413677 -0.4210657 -1.2521673 2.456208 -0.047991112 0.15239896 4.7250614 -4.8560457 2.6488066 10.010072 2.6624935 -1.7662878 6.771659 -0.6205759 -7.649198 1.3914139 -1.3177801 -4.2328696 0.9341849 -3.3152654 -0.9931761 -1.0367498 1.5081258 7.2767653 -3.2588255 -1.4304765 -0.31574264 -0.71808153 2.2973454 3.752378 2.929388 5.7444263 0.8552121 2.0434659 0.079353064 0.009672478 0.6015492 -2.0340292 -0.53958166 -6.508728 0.16243383 0.9549502 4.8929067 -3.0913646 3.1573088 3.5934892 2.5188205 -1.0506071 2.7332335 4.5752487 0.0059536546 1.580806 -3.1330578 -3.4271407 -1.9445777 -0.54553795 -0.4737786 -2.5352895 -0.8104891 3.1948147 -1.0186795 -0.084579706 0.57881486 4.0700006 -0.24386956 0.17914599 2.8193917 -1.8292496 -2.5360708 -1.5162289 -1.2816871 -2.274563 -3.0977206 5.4076953 6.2270627 5.169805 -0.3372503 -3.1943576 0.47599065 1.4913701 -0.34839252 -0.8867378 -0.7834977 -1.8129357 4.5639873 -2.492466 -2.7645628 -0.2627678 1.6015757 -0.84733516 0.03663619 3.3495831 1.6007454 1.9539537 -1.8892719 0.54120624 1.3257837 -7.0273633 -5.704852 -1.8130217 0.2747633 0.9453673 0.47149017 -1.3224398 1.7980502 -3.2263374 -2.9985812 0.48232317 -2.897441 -2.310908 1.284387 -2.4783437 0.69797957 -0.5787705 1.0316617 5.0522227 3.5143688 0.95197624 -2.353583 -2.3676271 3.7463915 -5.364336 4.685586 -0.4438692 -2.0814166 1.8223915 3.266768 -0.03677021 -5.8659496 -0.1878451 5.5822787 2.0630755 -0.0034904927 -0.68911886 5.128686 5.9697204 -2.826901 -1.7844188 -4.0918713 3.1167731 3.5760782 -4.879804 -1.4858072 1.5887101 -3.7055876 0.11358865 2.8936553 -1.1162459 -11.030856 1.1777346 -1.3567147 -0.007034408 3.4092457 2.4603405 1.0347018 -4.0825987 -3.5456693 3.2625973 -0.93983483 -3.0628788 4.0422053 -1.4317677 3.887893 4.8214583 -0.7284943 -1.9995648 -1.1720772 2.8791273 3.043899 -0.6077706 -1.2949171 -0.46602684 2.6216116 2.061819 -1.0536143 0.49009535 2.5539117 -1.2446514 -4.2394876 -2.4341772 1.7546061 -3.33301 -4.061616 2.2143111 1.2730837 1.7517693 3.2171652 2.9985688 0.30145827 -0.023791581 -1.6329257 -0.2529616 -0.102852136 -3.776788 0.19338667 -0.442071 -0.027901541 -3.5873885 1.8379592 2.0139344 -2.1901488 0.7690164 0.33049485 -1.0264157 4.490493 1.6513052 -1.4519562 4.278042 1.7108333 -1.0337899 1.1094605 -2.2374427 1.6100161 1.577559 0.82151437 -1.6315017 -0.9209042 -2.0391688 -3.7567809 1.6893586 -3.9541633 -1.0038629 4.272808 -3.2002416 0.9381689 -3.7539496 2.6477826 3.6220086 1.1512128 -2.3466215 0.3137227 0.057970136 -0.39315683 -1.5577323 1.3729506 -0.8013616 0.07429691 -2.2487428 -1.0232832 -0.81266266 0.977479 0.31884956 1.536573 1.7145131 -0.5852178 1.534179 0.1823092 2.1288643 1.8476745 -0.42394978 -1.3145486 -2.5701027 3.037424 -3.0578525 1.1221497 -3.2568314 1.1341124 -3.618943 -3.0487726 0.88029826 -4.014391 3.0720928 1.7846403 0.4785771 0.81682706 3.075299 2.1215909 -0.8570489 2.4783216 4.414611 2.0753934 -2.7564015 2.906549 4.612049 2.1476119 -1.6209146 -6.822075 -1.9970709 -4.845577 3.326734 3.6379216 -3.0785654 1.6930866 0.48274973 3.480121 -0.16659024 1.0182395 1.3716428 4.2781954 -1.225049 -0.051674664 -2.9863915 1.0128944 0.6576877 -0.12992696 0.31568962	6-ethyl-2,4-dihydroxy-3,5-dimethylbenzaldehyde is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3, 5, and 6 have been replaced by methyl, methyl, and ethyl groups, respectively. It is a dihydroxybenzaldehyde and a polyketide.
5289540	-1.5333967 4.4535937 -6.660265 -15.27113 -10.871707 -4.3125257 -8.932652 4.976504 -4.8756466 11.343169 13.919276 -12.722637 11.863068 15.334276 7.5867944 -12.444178 10.033487 1.9783354 -24.726124 -7.785713 3.3941855 -9.433271 -4.880359 -16.03188 -6.69183 -4.153932 3.7324705 30.744963 -9.246961 -11.301352 -1.4287608 -0.85463464 4.518171 5.842714 15.298921 11.172217 -2.0465755 8.063903 1.6752442 -1.3526593 12.028751 -4.865096 -1.2962155 -16.65999 -10.962451 0.9693963 2.0736482 -0.61236674 0.13898416 9.519096 13.966184 -7.3190517 13.725953 17.724855 7.1447954 -3.7233834 -5.5298834 -7.9103436 -2.5007 -11.201235 5.8420286 -10.22254 -3.7234793 18.908516 -7.4612536 4.2580204 5.870373 -1.6376629 12.07208 2.570102 9.695207 5.512674 -18.635223 2.3867385 -5.916174 -0.17884612 -14.072358 10.139732 11.638627 -1.0375102 -10.904487 -1.8127525 -3.7835867 9.288957 3.948508 0.4608829 0.58402884 -7.3042355 15.504538 -6.976404 -5.1450343 5.4477577 16.727726 1.7976002 -0.12097113 2.5205235 10.73958 2.392518 6.149716 -2.1034546 3.6007106 -7.4398155 -15.833491 -8.73404 -5.136232 8.648568 0.15531376 -6.916866 9.179864 7.023351 -7.092284 2.7175677 -22.060028 -4.889202 -2.9603877 -5.966751 -6.2400327 4.8516173 9.722435 20.47013 16.48243 1.7909496 13.579424 6.0859866 5.206329 -27.875732 17.04448 12.819897 -4.583053 15.308039 12.542682 -4.9015155 -17.939869 8.14132 19.213116 -1.8531394 -0.89216155 7.238916 30.968935 20.355953 -15.083431 -1.0016235 -7.417112 11.37823 11.845089 -38.47205 -6.4253416 4.044267 -23.25326 3.2509663 -7.0898995 -2.0186763 -32.937374 13.062424 6.0686727 -3.1910384 11.295184 19.21843 24.458996 -14.322985 -24.508268 8.868652 -4.296624 -15.49621 8.99903 -3.1987495 4.5328727 20.320574 -11.521298 3.1170807 7.058615 16.402624 -1.0283511 5.6272044 -10.099979 -6.2261505 20.300154 15.931581 -10.087344 -7.715228 2.063862 0.31177464 -13.943949 -4.137871 13.690698 1.718433 -13.11502 6.76355 1.2327914 4.121389 0.1407657 20.841917 8.165429 -7.5661535 0.77730906 1.6102405 12.763728 -1.8158602 5.283191 7.7602067 -1.058526 -1.9831077 7.901673 9.902319 -2.6016223 -2.610046 3.9365602 -8.736475 6.8584557 0.8642751 -10.053601 10.573822 2.8018265 -13.989937 9.00513 -4.5981326 5.0761576 1.2167854 12.601073 -2.8790267 1.0614004 11.33121 -11.875515 8.51862 -23.765146 8.703569 -0.28261173 2.1955233 -0.19183062 0.36479756 4.628671 7.7384677 -5.97429 -14.026503 7.0052967 2.6358495 4.7347965 -9.74275 -6.20591 -14.04624 -3.8233223 3.505042 -2.7545283 -7.404226 -4.532739 4.2528133 2.8562138 -0.73166895 -6.605045 12.535842 5.4144335 -0.34218854 2.8776338 1.3968719 2.6006808 -5.456271 10.288711 -10.723927 -3.5746682 -6.8026648 -3.7017107 -21.338478 -10.604936 3.1944532 -1.0110534 13.87561 7.2317305 6.9328957 5.6300426 -2.807428 -7.2061334 -6.134939 8.292415 10.898797 1.7509143 10.148182 1.9289794 5.930243 9.38997 -3.1104536 -24.459444 14.270069 -14.863931 0.26130095 14.084343 -3.922247 -0.87861574 -1.5931454 20.671719 11.688828 12.618048 7.765666 13.410428 2.7143238 -0.205339 -12.900824 5.2963 7.4728494 3.9118752 8.634941	Ubiquinone-7 is a compound whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus, common to ubiquinones; and a side chain of seven isoprenoid units.
21580252	-3.4438026 8.368408 1.1840537 -2.3897529 -0.16000645 -20.56471 -6.876113 1.8817322 7.6622396 4.2220907 7.189711 -12.006494 -7.4991846 19.585968 9.822646 -1.4672643 9.850673 -4.7488427 -28.843628 13.104315 -7.8871875 -14.569547 -6.249665 -9.222205 -5.343708 1.447247 -1.485801 12.934387 -1.3747364 -5.861784 1.9571663 -1.0758861 7.3378143 9.749321 13.427342 3.545568 -2.4976358 7.962757 2.2479243 -2.9756029 -9.059562 4.614016 -2.3470595 -6.4491878 1.5142717 -4.1852393 8.372575 -1.5436163 2.180766 19.26629 10.866564 -3.7451901 9.7561 3.1088433 8.47101 2.3580732 -8.560151 0.8231591 -6.9883456 -1.7760504 -0.47827953 -6.710188 -3.6434424 6.135565 -3.5706656 -1.8116068 3.0481465 6.226155 -1.4443929 -2.0599415 2.6944735 1.9232547 -7.2106967 4.88112 -1.4630675 -7.6654277 -18.47538 19.156174 6.9519377 9.043228 -5.4352427 -10.021707 -1.6414979 1.7437147 3.7321498 -2.776949 4.9988265 -2.8930082 14.431917 -7.463342 -2.569558 -7.7788787 -0.82773453 0.48566222 1.8190403 -1.9174292 6.5796824 2.9126859 -2.8551078 -3.2735248 4.205562 -8.8538475 -15.3816185 -2.4093997 12.989293 6.3297596 -0.6079458 -4.764747 2.9119391 2.735323 -9.840888 1.6795832 1.0354671 -2.927512 18.076323 -11.087232 -1.6316663 1.7833958 10.46258 10.966457 10.458506 2.0353746 -12.273418 -5.1616416 11.81743 -20.099014 15.862725 9.876581 -14.788958 6.9708714 2.3194427 4.8384643 -15.815468 11.696951 24.42486 8.579695 2.6668215 -5.5636435 10.629818 17.641272 -8.185357 -2.7229495 0.62550724 7.7186704 24.021126 -8.195821 -6.897469 11.4718275 -15.189958 2.4779196 15.654896 -1.080159 -20.820862 4.3754673 -5.281239 5.3630514 17.088982 6.6682563 12.091868 -12.766809 -14.660385 1.8808415 -7.3143854 -3.858539 12.916992 -4.953201 29.003675 11.012721 -9.535534 -4.90996 5.538615 9.702469 10.52731 -4.051386 -0.17963503 -0.5251436 11.918573 8.369532 -5.3703785 3.863839 -2.4324553 -0.42981976 -15.251435 -3.2601306 4.1671257 -5.2717733 -3.8980982 -2.4675326 1.5248954 -0.09497906 9.507698 1.6035606 1.7123301 3.7946346 -6.1908 3.5343587 3.7583146 -1.2875803 -0.3844316 0.30737367 3.423624 -8.589487 5.265116 11.841122 3.8981726 0.2978435 -4.199159 -1.9535177 4.760466 7.330991 -0.852373 4.934914 -5.2407303 -1.9507904 0.4953288 8.193158 -0.7510727 6.0386963 0.54738903 -8.430319 1.3016996 -12.058629 -5.9727807 2.8278618 -7.763359 -8.057832 1.8551457 -2.905542 6.2968864 -3.5529058 4.8424788 10.750755 5.310576 -0.6378805 -6.929398 -0.54063964 5.744293 0.86170924 -8.715498 -6.6582875 -3.032024 -9.636894 -7.764151 -0.54261774 7.0106688 -0.26222083 5.856253 -4.428748 -4.795185 -1.3853722 3.535363 8.32524 1.0967205 3.8301868 1.1871299 6.000293 4.1537857 -15.271506 -3.2089605 -4.8250084 -7.302707 -7.398977 -4.0421762 5.5461016 -7.333717 -2.5826192 2.4430459 2.4491754 6.680529 5.7991986 4.868594 -3.4384792 0.6254777 9.721498 20.940702 7.004318 4.621351 0.6120147 5.621701 2.337873 -9.237658 -10.591417 -4.730922 7.973442 10.20443 -10.622976 -1.4773703 -4.59947 16.083313 3.8095708 1.1167545 -3.398905 20.401632 -3.7511656 5.20417 -13.586003 0.800184 -4.219565 5.903408 8.384424	Diandraflavone is a C-glycosyl compound that is flavone substituted by hydroxy group at position 5, a methoxy group at position 7, a beta-D-glucopyranosyloxy group at position 4' and a beta-D-oliopyranosyl moiety at position 6. Isolated from Drymaria diandra, it exhibits natioxidant activity. It has a role as a metabolite and an antioxidant. It is a C-glycosyl compound, a monomethoxyflavone, a monohydroxyflavone and a glycosyloxyflavone.
45265653	8.22198 3.0177083 -0.7246479 -1.7302628 -8.110853 -1.7865185 -5.0164433 -1.6210184 0.23841858 8.074519 10.045084 -4.3148084 1.1633272 13.813978 4.7910223 0.8175434 17.631094 0.017763797 -10.191599 6.8793774 -5.7641206 -6.276263 -6.8055086 -4.8960104 -8.381982 -0.58089805 0.21452919 18.658356 -3.57512 -3.5570567 3.8220966 0.15531518 2.7937593 10.628323 10.041702 -0.888184 3.2864506 5.0768247 -2.9392097 -2.0233397 -5.988935 3.092384 10.34034 -6.420047 2.114731 -4.782208 8.1448965 -6.328166 -3.0372941 5.8417916 8.034217 -5.492746 5.877588 0.64944077 1.0155195 12.385975 -3.4281268 3.9250896 -2.8765318 -1.7496823 7.1345854 -8.500731 -3.2645416 16.171427 -0.3846066 -5.0484233 2.0732265 1.7078917 2.4132502 0.24177116 -5.548023 2.265623 -4.9846 1.517998 6.1990824 -3.4557927 -4.9308767 14.164048 8.583401 7.5458717 -2.3136482 -0.64310294 0.4480946 9.227054 2.3978992 -9.242421 3.5295851 -6.769602 17.2513 -4.688019 3.8529577 -4.81997 -3.2512543 2.9265416 -1.3983514 8.742098 -0.016112283 3.7345617 -2.9941413 -0.03144321 2.664168 -9.207825 -6.5549927 0.7836878 5.947586 5.750474 -6.19151 -6.247309 -1.2154069 10.136783 -7.7241983 0.43378946 -0.057200164 -2.959523 8.615806 -4.2892847 -0.6337497 -2.1475527 5.4831758 8.115295 0.38634163 3.4489088 -4.0382924 -2.157252 8.501887 -14.091092 10.176382 5.1886873 -2.0344357 12.138077 2.6451044 -1.3684453 -13.848681 3.0503707 10.022898 3.7762017 3.965729 4.302617 7.8855186 7.299581 -9.909796 -0.6918829 3.0543065 4.952132 5.506955 -10.114544 -8.637709 7.109394 -5.9253564 2.9537008 -1.8890193 -2.9995675 -11.361744 5.9974413 0.48307157 0.6995899 3.174772 4.8233805 5.6786814 -5.4447837 -4.0875187 1.4780786 -7.7698493 -4.2885866 -6.4005003 -1.0056529 14.828847 8.71165 -6.5986104 -5.058881 1.3195337 7.0971084 2.3571897 -0.63599116 -1.0655266 -2.5247421 2.2897348 8.534936 -6.02019 4.7889023 1.072916 1.1349543 -8.33184 -1.056275 5.1012225 -2.383053 -4.6828814 3.034262 0.609049 3.1308346 6.3874283 4.4274507 4.053946 -4.2936325 3.109256 3.3719833 6.973799 -5.4307365 3.8678286 4.5550485 5.1641836 -2.3182728 6.122538 6.8615613 2.1400397 4.5189304 0.9052429 -2.006456 2.7487612 6.4421945 1.2627383 1.6195402 -3.2328813 -5.0855703 4.965331 3.5927417 -0.666697 -0.7333256 1.4259318 4.6886744 9.602586 -10.8638935 -3.3545837 -1.6905149 -6.578182 -9.322919 -0.08021146 -0.7538805 4.068724 3.7087026 4.286084 5.421602 6.890396 -0.8247744 1.8832166 3.7878766 -0.55854857 4.0007653 -2.2321892 -8.957091 -1.4066995 -5.187489 -5.2745996 0.75866044 -5.241025 -0.73872745 2.2266612 3.2741723 -6.530826 -3.7118566 2.2096326 8.332178 6.255665 3.909606 -1.5954595 4.8233433 2.7250981 -8.445261 1.1633891 -1.6232044 -7.2182994 3.2255409 -7.0542593 -1.7923632 -7.7695837 -5.827054 0.72705966 -2.6875198 8.015935 3.2281723 1.0226755 -4.7989273 -3.199513 11.727104 10.995532 -7.0886145 -2.8006442 4.7292643 -3.766805 -5.485401 -15.929361 -7.464399 -12.274163 5.066934 5.53539 -9.241016 -8.557138 -1.9715275 11.258689 5.0853004 5.6476774 -1.3534018 17.92758 -1.9905936 -1.5232242 -14.369546 2.0522418 -1.6293064 2.630833 6.2112536	Buprenorphine hydrochlorie is the hydrochloride salt of buprenorphine. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist. It contains a buprenorphine.
129011056	-6.8630414 9.67305 0.68007785 -1.6779194 3.3866234 -27.767887 2.4468997 0.87081563 12.043848 8.846481 5.2038918 -5.4434605 -15.124822 14.317295 9.182737 -2.743738 11.234922 -12.969168 -41.96387 16.98114 -13.549256 -26.68993 -15.991127 -7.006285 -16.245808 4.8342714 1.9158616 13.725868 2.035861 -12.033381 5.3402224 -4.076516 1.661612 16.241362 32.193737 4.8361607 -7.961858 19.926153 -0.5990314 1.8939955 -15.116447 2.0530264 -4.0297914 -0.51888144 -6.3248534 -4.276666 -0.48209256 5.9205794 0.83591336 33.627422 12.876158 -4.9762797 19.24601 -0.88220745 25.139484 2.412113 -8.539228 15.314825 -8.841448 -1.412482 5.375671 -9.178186 3.3636084 13.553514 -10.049052 2.9717755 8.269691 10.300798 3.5880044 -15.223083 0.05751366 6.1544194 -22.576849 9.396637 -2.8376741 -8.753745 -30.11466 18.712526 1.8964181 11.922978 -25.078701 -9.706582 -5.1084723 8.667139 9.573246 -7.006692 7.64908 -0.94091403 15.671161 -6.364517 -6.969752 4.4717245 0.7917354 6.340731 -7.561707 -7.1285443 9.8715925 1.5898032 6.7817717 -3.5407722 17.920988 -3.6938229 -18.43517 -0.63078123 13.853751 8.066136 -1.970177 -5.2240796 1.8996571 9.458724 -17.975922 9.083014 -1.2484288 -2.9689574 20.731884 -15.010546 -3.7716484 11.048814 16.368298 11.911956 16.849243 7.515739 -14.93902 -7.3835664 12.7808695 -37.87768 32.52045 10.114825 -22.463362 11.861922 4.137055 1.6200035 -22.299967 30.913862 30.110542 5.468888 6.753255 -8.234394 24.704662 24.21827 -9.608032 -2.1785352 1.8660395 8.4704485 31.175047 -11.900248 -13.114937 30.378853 -24.239098 -0.077864036 14.084259 7.3200336 -13.343421 8.57713 -3.0018647 7.187676 28.315084 12.905863 31.568882 -10.853159 -30.79973 5.464134 -14.158254 1.2821666 13.415123 -2.3285882 39.394592 19.164757 -20.385235 -3.1334522 15.077641 22.59467 8.100246 -1.3829026 -5.1741824 -3.4602401 19.946234 17.79607 -9.031199 -10.391947 -15.510942 2.5469985 -15.18702 -1.2753459 1.9878091 -7.054487 -0.74953014 -11.097547 7.1583405 -0.4969425 11.118019 10.959797 5.787822 10.022733 2.674391 8.191058 2.70554 0.7276665 7.011719 4.828475 -2.4013548 -4.326625 11.565116 24.461756 8.114001 -0.4613819 -4.513912 4.012302 -0.1028665 8.816793 -0.6772746 -6.371129 -7.806104 -11.284129 -9.121451 11.102521 1.5194837 -0.23779792 4.3931212 -9.405298 -4.454214 2.0330586 -2.2331572 13.886212 -9.730581 -12.595443 -17.549274 3.5126457 3.7991722 9.049405 -3.1312764 4.207571 1.5077018 0.86318487 -4.3153067 1.8574729 16.032185 -4.7567677 -22.508953 -9.338554 -6.2744665 -0.7014502 1.1668096 -6.0893893 14.243627 6.319762 3.8322847 -11.174489 -4.6777406 -3.6574895 7.2293677 4.1598516 -5.91752 13.276889 8.600003 8.983465 4.51652 -24.720161 -7.016212 9.115833 -12.20454 -6.185933 -2.015744 -8.673659 4.546401 -5.357643 12.534669 8.403242 19.418392 -0.33766493 -0.3073824 -4.9869967 3.934265 -0.8837165 18.46997 17.456654 -1.7873701 -7.8223653 14.50829 10.288194 -6.7667084 -6.39695 1.8568313 6.0910077 15.825452 -12.198732 -8.380985 -6.634465 18.946775 7.1348925 6.9417887 -10.983884 24.572863 -4.822655 3.9053304 -21.654194 -5.7239127 -5.3196507 8.867253 5.416754	Alpha-D-Rhap4[CH2]5NH2-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoOMe is a methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a methyl group. It is a methyl glycoside and a tetrasaccharide derivative.
70678651	-7.259645 13.865357 8.262903 -1.8439726 1.5610147 -41.81178 5.339408 -0.82892865 24.958933 10.01148 -0.054146916 -10.245561 -18.905453 10.389129 10.373101 -6.162902 10.899073 -19.521687 -48.854782 23.547972 -12.074382 -33.166035 -24.362423 -11.314025 -17.98202 4.265616 7.189339 13.163966 3.044245 -14.137247 5.3066278 -4.724728 6.7511277 18.993008 34.2721 1.768256 -10.911904 21.998156 6.3776317 1.0769156 -22.12715 9.977008 -3.4195514 2.5295217 -7.2990937 -0.23162976 -1.7147442 15.378383 -2.8411014 44.554516 16.068584 -6.61089 21.798832 4.861188 33.243954 -0.3885948 -7.6336865 21.500172 -7.516954 -5.5053153 10.574895 -15.235698 3.644636 11.226082 -14.3571825 1.2446939 10.89459 7.830453 -1.1537311 -15.264984 2.3615754 9.968229 -24.065262 8.586605 -0.84754527 -13.813754 -37.218643 22.662554 -1.2543042 5.099132 -21.862423 -16.092321 -12.480136 6.762487 12.759595 -6.081074 18.969114 6.075065 18.09424 -6.716839 -3.3764648 0.5352102 -0.1422443 10.09129 -4.811832 -9.480147 19.605665 5.5151815 -0.4160955 -7.820035 20.973217 -1.4804425 -29.733833 -1.832294 18.067621 7.6364365 -4.119016 2.1229997 3.9436393 12.582468 -16.461273 12.462349 6.355117 -3.778618 30.624348 -20.336018 -8.649057 12.394428 21.452393 17.60956 19.163921 7.026709 -23.52861 -8.078147 15.524555 -40.9309 35.665524 18.018692 -25.550165 18.434488 0.767827 10.905499 -28.300438 36.572224 44.40959 8.676008 9.933732 -7.3127394 35.94308 29.24694 -16.466455 -0.91537464 7.237462 10.76569 47.311687 -18.796682 -15.977236 35.536366 -26.935461 4.032152 17.664574 8.7505245 -21.266603 9.633244 1.1238722 11.085575 38.92122 21.831059 43.19665 -9.437307 -40.559284 1.3562287 -20.054972 -2.1414847 13.053027 -6.3204894 58.231735 17.487774 -24.901396 0.53477216 17.051014 23.807346 18.521584 -4.338997 -6.84183 0.1308812 30.625965 29.23375 -7.5974264 -5.5372515 -21.604319 4.719768 -21.015902 1.476255 2.776408 -6.90538 5.024315 -16.642237 7.607706 -1.5343885 15.391061 11.089335 6.0604854 13.451583 1.8603141 15.424193 4.3916535 2.7096229 5.058883 5.2353773 0.009777926 -4.487506 11.306386 28.76411 10.242624 -2.5307727 -3.3173413 1.2122431 -1.1040266 16.445276 4.3254623 -5.889802 -15.035651 -7.975932 -10.365131 18.757957 -6.1462617 -0.36140046 11.096701 -11.724775 -4.111332 0.6998835 -3.6385622 20.619253 -9.422468 -19.163754 -20.49545 8.029625 8.023048 11.96635 -0.8068682 5.124114 4.0255566 2.088989 -4.2999673 3.8743684 21.823711 -2.053266 -29.825754 -13.361091 -5.509277 -1.6419473 -0.53043705 -6.8256755 17.384365 4.49884 3.7848449 -15.103281 -6.393295 -3.7797563 7.863166 7.559083 -12.648228 11.954722 12.353821 17.331337 0.8258762 -30.695538 -13.182269 7.167744 -13.688414 -14.5464945 4.900364 -3.5421314 4.3668613 -8.603907 14.764457 13.250636 22.421858 -5.876914 2.1256309 1.3735732 4.1204686 3.1462364 31.842333 29.38029 -4.316574 -14.322456 16.384075 14.647365 -0.54562026 -4.74848 5.992624 1.0420367 21.181353 -19.46797 -11.575895 -7.3183613 25.637661 6.9519753 13.489424 -13.981998 37.29992 -3.928568 9.563351 -33.389904 -6.121734 -7.2820926 18.458735 9.027924	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc is a branched amino pentasaccharide comprising two galactosyl-(1->4)-N-acetylglucosaminyl units linked beta(1->3) and beta(1->6) to an alpha-D-galactose residue; beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc with alpha configuration at the reducing-end anomeric centre. It has a role as an epitope.
6971307	0.017426096 3.0828953 -1.0387216 -1.4191982 -0.17590073 -3.9851592 1.5355341 2.934582 -0.78474945 1.5917366 2.2446723 -4.9565163 0.026585627 0.587552 -1.4470861 -1.4659336 -0.46562445 -0.4442161 -5.4919176 3.5921516 -4.1752477 -4.039844 -3.3995545 -2.5496078 -2.5822692 1.7090352 -0.21162502 1.4763868 -1.8832142 -2.8531954 -0.72132206 -0.20797494 1.4229531 2.816979 2.9401894 1.9237947 -0.5144918 2.7865188 0.21943362 2.824063 -1.8579978 0.54897594 -1.671737 -0.90834177 -4.66708 1.5621792 0.66800755 0.26149 -1.9096061 0.858213 3.1058064 0.058606595 -0.06447373 1.5444145 3.166458 -0.4325527 0.4988152 -0.42730063 -1.340524 -2.02309 -0.6002698 -3.0115616 3.978648 4.718921 -2.332337 2.660881 1.1829927 1.4057178 0.54633176 0.8646692 0.78200555 2.5527806 -4.894861 0.75625855 -0.99694574 -0.2717568 -2.1150742 0.71615803 -0.030212402 2.256142 -2.8156428 -1.6866515 -0.7343133 1.4051151 0.4691528 -2.1692772 1.9337225 2.4097118 2.9048018 0.29658535 -0.8977575 0.25536755 0.36475453 1.428585 -1.6611395 1.1692214 2.3145363 -1.5197207 0.10857782 0.2413007 2.8981452 2.3936977 -2.3925674 -1.4697337 -1.6482617 -1.6782731 -0.10529534 0.58309615 0.14383653 2.7221942 -2.3793886 -1.7077078 -2.4021344 0.54998565 0.5492674 -0.527182 1.1562215 0.38598534 1.8962469 2.2028074 1.5014902 0.8917094 -5.3449736 -0.46135658 -0.03943815 -2.1025038 4.476167 4.2001314 -0.7676624 0.93204325 4.172251 1.0235846 -2.7586331 2.1097448 3.681934 -0.68223816 1.1464392 0.611705 6.461332 -0.12986526 -0.4073976 0.7793584 0.36166555 2.6836016 5.09684 -5.1830883 -1.5703135 4.165503 -2.6984725 1.541273 1.9024386 -0.23932016 -4.6681976 0.3987615 0.08080016 2.216641 4.700749 3.637637 2.8952122 -0.648272 -2.6254344 0.77395207 -2.7126808 -1.97125 0.3102401 -3.4999123 5.811196 1.8358114 -2.4779887 -0.20029303 0.5653238 2.9776459 1.8527292 -0.19790612 -0.66513133 -1.5989499 7.298253 2.6515145 -1.7948503 -3.8957064 1.2974075 -1.2571772 -3.163735 -0.39895138 3.6281197 1.9251666 -0.85742486 -0.82113504 2.3719153 0.613227 3.62933 4.6351576 1.7656049 -3.105597 -1.4054829 1.6809994 1.4843577 0.83162045 -0.48232776 -1.3210603 -4.3762584 -1.312933 2.3910353 2.2162118 1.1092927 -0.010149494 1.3330777 0.6460893 3.0810535 3.0211456 0.7492437 0.7580457 -0.49043822 0.024024993 0.80060434 0.7249896 -2.6425433 1.3881937 4.357808 -0.2541114 -2.5157008 0.5982429 -1.8424898 2.5124168 -4.8454075 -0.8460971 -2.835797 0.62053055 -2.8312263 1.4551443 0.26055306 3.1205935 -2.8829684 -1.2349651 0.4666705 0.403855 2.3116093 -1.1412802 -0.63368887 -0.9915704 0.53240705 0.40473622 0.13233662 -0.4412507 1.5673698 -2.3200102 -1.4526217 -1.0532497 -1.346594 -0.14651343 2.3394194 0.9502653 -0.30903423 2.0593739 -0.50055677 1.039502 1.7659335 -3.8912206 0.52783567 1.3180444 -0.31896687 -2.259492 -0.3993376 -0.8443073 2.6413946 -0.13737248 3.5419288 -0.18846406 2.0765946 -2.1525986 -1.3389186 1.4279302 2.448755 -0.79203683 3.619578 0.846371 -0.39575458 -2.2880468 -0.3830016 -0.79710233 -1.0318692 -2.1933386 -1.6849713 -0.07400131 3.235669 -2.1340191 0.93811494 -0.055254713 1.1696961 -0.27500227 4.053153 -2.28879 1.7475908 -2.442187 -0.9121989 -2.963323 -1.0005714 1.5161225 2.7687833 1.8533344	(2R)-glufosinate is a 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid that has R configuration at position 2. The enantiomer of glufosinate-P. It is an enantiomer of a glufosinate-P. It is a tautomer of a (2R)-glufosinate zwitterion.
10892749	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442669 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.91398644 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9038001 -4.4111433 1.8847693 -0.84871715 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.433279 2.3817835 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.99568 -2.291647 7.808334 -0.5915654 11.877016 1.086219 -3.6905894 7.6389885 -2.764855 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365626 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.0433582 8.8116045 3.7954543 -0.40315825 2.1368504 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386452 6.5798945 14.350768 -4.230173 -13.26875 1.8997383 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.460676 1.2909334 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089668 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520626 -1.2114961 4.9758477 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.29790717 -2.496877 0.65587986 0.19600436 6.1438656 2.0800617 -1.5055802 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560911 3.137231 -5.600255 -1.9175832 -2.312533 0.459315 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587903 8.599747 -0.44456905 -10.286951 -4.891045 -3.9692929 -1.9511873 -1.9634633 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.3125715 4.022767 -6.888741 -3.7220259 1.6996773 -0.09850147 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545534 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.225335 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Alpha-L-Fucp-(1->3)-Glcp is a disaccharide that is D-glycopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucoside. It is an alpha-L-fucoside and a glycosylglucose. It derives from a D-glucopyranose.
44176413	5.796496 8.345315 -3.5392938 -8.196321 0.21678536 -14.288067 -13.830078 9.549467 -8.775352 10.651155 25.089151 -17.250229 2.7937608 18.068893 13.236226 -14.934585 12.131805 3.1313193 -23.169022 8.403723 -9.914757 -12.926271 -3.5259578 -9.512122 -1.1899067 -0.8006209 5.3297977 17.085438 -12.325335 -15.753586 -4.6875076 -4.538008 -2.025162 11.011943 7.3513384 12.506162 1.9470282 7.450974 -0.46916133 -1.0344468 -2.147287 -0.68242383 10.126747 -7.2800183 -4.1239176 5.5153675 13.284429 -8.055796 -4.587746 2.093049 12.824126 3.0271885 10.602918 11.803435 -8.8486 5.4060364 -11.459522 -0.6608423 -4.5309706 -6.7051964 8.8713665 -0.58604187 -6.8777695 3.6780627 -6.44744 2.6543252 4.939345 3.5594985 -1.7355007 -2.395475 8.817368 -8.468882 -8.134357 -3.5441535 -5.52596 -6.3786535 -9.675902 16.50949 18.497734 21.525005 6.175969 -4.8082647 -4.8207297 13.129661 -1.0072485 -0.053052284 -10.748365 -3.0637708 17.075928 -3.7792158 1.5688148 -4.679442 -2.9024034 1.1183977 1.5699705 9.451007 7.0566516 0.81901395 -14.289321 7.6593165 -5.9831195 -9.979659 -12.375507 5.0327067 -1.2473444 6.945551 -2.312272 -10.49645 4.819915 7.5769143 -17.512798 1.8907729 -10.016938 -13.281046 8.3853 -0.6679541 0.56461513 5.5362997 0.5563397 25.715405 15.611224 -7.2971034 -1.802245 -2.6431127 19.127707 -19.516317 17.557507 6.198006 1.2158569 11.907002 11.2364855 -6.28895 -12.295912 5.493077 14.48638 2.3269525 2.1647177 -8.184383 11.355782 16.637136 -9.714276 0.4815393 4.1262045 1.8405466 19.762262 -13.669494 -15.2059765 10.58488 -6.872412 -5.749528 9.727393 -13.410331 -14.914728 0.587313 1.6583151 -7.330372 0.34652206 2.8822367 9.399289 -7.361104 -2.530139 5.576893 -10.341873 -2.1020808 11.632371 -3.7354918 15.211138 11.828154 -10.382943 -4.985218 5.9995494 10.60056 7.4857044 1.380219 -0.037146807 1.2221007 12.789139 6.7858677 -9.552995 1.3760709 10.327592 6.8317575 -13.655711 -6.5253315 4.4978514 3.0445352 -18.35513 11.413618 -3.9137704 1.4937161 18.369576 7.302802 3.6888092 -1.5332683 0.27006552 -4.7627063 12.201796 -2.0196428 2.719559 -0.3986283 6.1010776 -16.966438 5.7347207 6.49694 -1.370044 4.9388027 3.878624 -8.209987 13.441417 3.9906437 -7.2671185 15.502001 5.0073013 1.9667566 13.251165 -3.9446607 0.40536544 -2.694504 -4.5759797 -2.1780334 4.502466 -6.4216475 -17.706663 -4.6578846 -9.372482 -2.6331768 7.682551 -4.0985785 10.056667 -0.0030717086 6.2088933 20.076893 5.7351193 -6.2164383 -1.4754531 -3.5614154 -0.54025483 -3.198152 -5.469538 -12.84907 -0.67499495 -10.645453 -9.436444 -0.73385495 -6.184245 5.735626 12.451427 2.7888217 -9.988414 5.213294 4.810168 15.146866 11.649359 -4.308286 -10.39602 -5.163188 9.446473 -0.18044788 -1.2914206 -18.197788 4.329195 -10.931087 -8.767464 6.5609326 -10.214834 0.09190342 6.1311088 6.909833 7.464255 5.7605095 6.1636567 -9.069047 2.6104326 25.386505 13.560278 -1.5877749 4.579972 16.497946 5.6359353 -6.7043104 -21.364573 -3.750642 -10.543912 12.871894 15.42482 -3.3733623 7.133249 1.1816335 16.574202 7.130416 15.331685 1.8603276 15.833122 -2.2118568 2.2346091 -8.290292 -0.22348344 6.9066296 11.510341 8.280459	SNIR2(1-) is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is an organosulfonate oxoanion, an indolium ion and a cyanine dye.
25245489	0.35843116 0.6708158 3.5884843 -3.3844314 3.067039 -1.4189384 -2.272683 3.8834274 -2.463041 3.4027064 4.8175282 -3.0206158 1.1655563 -2.17676 -0.0166248 -2.2007813 -3.2137518 2.6611693 -2.3370593 -0.825901 -4.527516 -1.7186428 -4.698601 -6.110574 -0.5281333 5.6111116 0.31362107 3.3608105 -2.9235635 -1.0404688 0.56198055 -5.107538 -0.5254408 1.0737262 2.6206858 1.4157181 -1.2004503 5.569154 -0.11969443 1.7958431 -2.0842953 -8.718231 -1.3546649 -0.26396444 -2.7661042 0.78871727 1.2170542 1.6337608 -1.8110337 4.2693715 4.4873366 -0.13731718 4.5066047 2.1920958 2.3457024 -4.026756 1.2518737 0.43190026 -1.0086843 -0.20058352 -0.045117587 -2.667196 1.2078608 3.517909 3.3304641 0.7150413 -1.6127167 -2.3186293 2.123097 -0.32846498 -0.13326356 -0.08068022 -1.3191681 1.6034101 -1.4992573 -0.017415963 -0.56923735 1.8452129 0.713083 2.6345618 -2.9696262 -1.1790947 0.8482394 2.5490005 -0.09575349 -2.2453384 3.3610375 2.112317 4.7377086 2.1038582 1.8429773 2.8028762 1.7238095 -1.4107953 -1.8209579 -0.65531945 0.07698195 0.39933854 1.5255041 1.5331523 2.1445792 3.1558962 -2.8966634 -1.4512849 -2.1137867 1.2600257 2.1479254 -0.8810391 3.3782463 2.690851 -2.4720013 -0.15961789 -2.5836182 2.0946765 3.5745192 -0.36226612 0.27495775 -1.3526213 2.7532685 2.6828775 6.5129323 1.0030129 -4.6340795 -1.0492568 1.2516755 -7.420559 3.536583 3.147754 1.4876077 2.086438 4.709084 -2.0169616 -0.24842864 1.9364998 1.3587681 0.1255999 2.4954824 0.22988789 6.6103344 -0.73219925 -3.2058158 0.8932885 2.9023201 3.6320064 3.4606125 -5.2347736 0.26932114 5.1471624 -4.0716915 1.866743 1.6966621 2.2494686 -3.6970816 -1.3554237 -0.70978117 2.1370544 4.960985 3.3386118 5.3016744 1.5006588 -3.7300086 1.2696544 -2.3839834 -3.6939101 4.596518 -0.44307768 0.8302519 3.4565725 -3.7490218 4.035736 2.4704034 3.623693 -1.1738542 -1.5242397 0.16162434 -1.4135604 4.8203754 1.5090044 -5.707471 -7.911124 1.9748461 1.3504258 -0.6100547 -0.58190936 2.254022 0.49239722 -0.19440609 0.24141201 3.408246 4.079672 1.3447042 7.6052594 -3.2600327 1.4992235 -3.8144846 1.6705353 -1.8923094 2.7131155 3.891805 1.5062238 -4.5206766 -1.0428385 3.0499945 2.5978334 -1.1140165 -3.8025696 -0.551826 1.9191351 -0.115497455 2.049388 -3.5101871 0.16411757 1.8288326 -4.8406525 -1.7213167 -1.8584809 -3.7211983 -0.61113685 3.9494622 -2.0814948 0.6390054 2.4151769 -1.8451596 2.5719192 -6.040142 -0.59877354 -1.6472528 -0.18839431 -2.9840214 3.6686273 -2.8408253 0.9803096 -1.6690108 -0.23164934 2.153701 -1.3341485 5.219039 0.37228698 0.19493794 4.095372 1.6111176 0.31320095 1.3781863 -1.3918974 2.2288272 -0.0073820874 -1.3643391 0.4677831 -3.3777566 5.04872 2.3095636 0.60632163 1.5950423 2.1284423 0.26218605 -2.8905118 1.437185 -7.6428227 -0.4257909 -0.69578546 2.3568769 -0.6250199 0.4872979 -3.023671 2.5741253 0.15244797 0.45602268 -1.276028 5.1386814 0.97707474 -1.8866799 -0.38692832 0.2960008 0.69544023 2.8995998 0.48693827 0.14237677 -1.6255283 0.5227207 -0.5465107 -0.38418573 -2.845871 -4.8435516 -2.0432544 7.0397716 -0.11413241 -0.42665848 0.79529715 3.4206872 2.4036334 4.0851727 1.0333385 1.885123 -2.334802 1.4377087 -3.738234 0.890676 -1.3234886 2.9766753 0.5499717	Sym-homospermidinium(3+) is trication of sym-homospermidine arising from protonation of all three amino groups; major species at pH 7.3. It is a conjugate acid of a sym-homospermidine.
5462254	-0.5510162 1.8096788 -0.961013 -2.7730849 -1.2598842 -3.6983852 0.5351218 1.6684079 -1.404269 0.030055413 1.3819087 -3.4284463 0.5219443 -0.7511258 -0.44446516 -1.4163139 0.037772983 -0.5636282 -3.7026272 2.4744344 -2.7520363 -2.833643 -1.0339034 -3.6665032 -1.3504869 0.6638806 1.824558 2.257617 -1.6052754 -3.1430957 -0.09348184 -1.264689 0.77968025 3.8068585 1.4402609 3.3870077 0.18403833 2.7890968 0.10224922 3.7023993 -2.105102 0.57009834 -0.65582025 -0.9864315 -3.7534742 -0.098237045 0.9321046 0.3512697 -0.55398214 3.0675905 2.2846053 1.2025404 0.21122847 2.4567463 2.0230906 0.0786024 1.3866671 1.0550307 -0.28480524 -1.4781373 0.129576 -2.370428 2.7814178 3.2387311 -2.5521276 1.4816697 2.2958357 1.272198 0.9479754 0.24809259 1.4586706 2.6469867 -2.946554 -0.010065047 -1.504349 -0.97355264 -2.4496365 0.5152128 0.35081416 2.6429687 -2.5844824 -2.153825 -1.2778502 2.6167881 1.2610269 -3.0166087 -1.912188 1.9122881 2.4554167 -0.024002671 -0.98516357 -0.3244205 -0.04923998 2.655838 0.27000785 1.5061431 0.24594796 -0.74710846 -1.550456 0.19615468 1.0201324 -0.40451872 -2.6532826 -1.8097146 -0.74167615 -1.0028317 -2.7631402 -0.16920823 -0.86320055 1.4298601 -1.4906852 -1.9018964 -2.382365 -0.23173317 0.04828447 -1.4944698 1.2013096 2.6601753 -0.20117725 2.8777363 0.7523323 0.52859324 -1.4864998 -0.80849063 0.5046355 -2.0395844 3.8743973 3.362392 -1.787358 0.37012827 2.9226732 0.6582149 -2.818959 1.8614259 2.8355699 -0.31248182 -0.951451 0.30289972 6.543047 0.2946621 -1.113381 -1.0833055 0.04319255 2.253558 3.6939704 -5.07882 -1.785353 2.1546948 -1.889178 0.6025615 0.7738155 -1.1309572 -3.2072215 1.3890913 0.4301347 0.3021638 3.5539248 1.9295983 2.69342 -1.0977178 -4.150909 0.18137453 -1.279471 -2.3521557 0.15281749 -2.856829 4.800261 2.0667214 -1.9947717 0.0046181604 -0.6389244 1.5872313 2.00566 0.81178916 -0.6432267 -0.8922586 4.837997 3.9576404 -3.8957481 -3.6244164 2.4819756 -1.7841773 -2.9180908 1.8238088 2.8243332 1.8575786 -1.4480513 0.34932166 1.1897645 2.285606 3.251737 2.2585244 1.19067 -1.753488 -0.82331413 0.10303891 2.1715827 1.343696 1.094534 -1.2087692 -2.7330587 -0.05797302 0.75959706 2.8346517 -1.3406148 -0.76256627 1.9971678 0.9431756 1.6638634 1.6319867 0.6677845 0.2022881 -0.24662462 -1.0146385 2.2785914 0.3512517 -3.0546978 -0.96414435 2.501406 0.10172637 -0.44921803 1.670602 -2.6768982 2.4633272 -3.4532917 0.13915944 -1.2365092 2.7105713 -2.6215024 1.6906887 0.32351103 1.3766834 -3.3300712 -1.0939872 1.1100962 0.5023286 1.7067184 0.37231588 -1.704796 0.025634244 0.50127983 0.7571209 -0.7860122 0.33733076 0.9478221 -2.2438467 -0.6472719 -0.62674654 -2.4198077 0.0039893687 3.8039017 1.408345 -0.8969455 1.2898945 -1.4999787 -0.72590786 2.675895 -1.144857 0.6661942 -0.012282848 0.76186156 -2.641721 -0.4858742 -0.051611796 -0.5993119 1.0871203 2.084151 0.028315812 1.717177 -1.7922031 -0.6674731 -0.04145167 1.736912 2.1628666 2.881544 -0.085456565 -0.99402636 -0.34446394 -1.5923839 -0.6125308 -3.0084434 0.44873863 1.1602911 0.6505086 2.7150266 -0.6971001 0.25262675 0.38898516 2.3430638 -0.9045629 4.464856 -2.3249426 3.235522 -2.486649 -1.7840432 -3.678051 -1.0241446 -0.5406436 2.9370537 1.8586096	N-(carboxymethyl)-D-alanine is a derivative of D-alanine having a carboxymethyl substituent on the alpha-nitrogen. It is a conjugate acid of a N-(carboxylatomethyl)-D-alanine.
440726	-0.19613299 2.0617485 -0.9640844 -1.8554115 -1.4808052 -3.649119 -0.5818521 2.1300435 -1.342341 1.8655711 0.36019528 -3.2841454 0.4444444 -2.5771403 -1.4094334 -3.2845268 1.6123793 -0.35489953 -3.9506128 1.5920881 -1.1555896 -2.880078 -1.1546954 -3.1290553 -0.6235395 1.2423276 1.373442 2.1137607 -2.1051564 -3.8286562 -1.6332071 -1.7696384 1.2284057 3.7773325 0.9994729 1.7986258 -0.96301496 2.9354107 1.2810097 4.5695515 -2.1592472 1.4024917 0.16658288 -0.7417255 -4.687469 0.8581091 -0.5814313 1.1371075 -1.9911575 1.5676782 2.130413 0.71584874 1.0764724 2.9021013 1.4255214 0.67034435 0.4725091 -1.2384751 -0.0046853125 -1.2896098 0.66735506 -2.2004106 1.3794538 1.6865681 -2.9190278 1.4531225 1.9929756 0.98980576 0.9920621 0.9261134 2.2729783 3.0788739 -3.739841 -0.289431 -1.3021603 -1.9883046 -1.9813924 -0.5939132 0.8918856 2.6817956 -2.011319 -3.4560037 -1.8329215 2.4024072 1.9190795 -1.2992363 -0.96240216 2.2442896 1.0383315 -0.32458732 -1.1430923 1.674504 0.17144635 2.9215055 -0.79476464 0.047043957 1.2671573 -1.727668 -1.4388351 -0.8485668 1.558551 -0.38127995 -2.3480268 -1.9053527 -1.345479 -0.49604273 -0.86986184 -0.8115945 0.124409765 2.0082436 -0.4865146 -0.1507389 -3.0905576 0.22124837 0.73741555 -0.3116309 2.239191 1.9274086 0.22755988 2.4446504 0.5824929 -0.34289205 -1.6661017 -0.83584636 -0.36038125 -2.0119958 3.494889 3.0495799 -0.06907886 1.0389336 3.2169795 -0.27801687 -2.518949 1.744113 2.5714927 -0.15294199 -0.19354409 0.94363385 6.4414077 1.1937019 -0.29436886 -0.68569416 -0.19815171 2.799644 3.8527672 -4.718819 -1.935024 2.783848 -1.9580435 1.0363151 0.84192175 -0.40967888 -3.1185403 -0.30538934 0.29349717 0.71481186 4.1571765 2.2707572 3.953867 -1.4134047 -5.7077026 0.53477234 -0.47732446 -2.1998305 0.9517718 -3.0196888 4.818015 2.4866142 -2.9159555 0.5282737 -0.27875364 1.5584588 2.1600397 0.7064279 0.37395912 -0.7077717 4.1347785 3.2178912 -2.0686493 -3.4269123 2.0560718 -1.6724943 -3.2503426 0.9898588 2.381559 1.1318756 -3.015109 0.56743926 0.8057721 1.6393911 4.171431 3.1163516 1.4124405 -1.0274829 -2.2518358 0.8959509 2.9250946 2.173941 1.2264197 -0.8395099 -4.064407 -1.197194 0.6661011 2.983376 -1.3353133 -1.6215928 1.8296543 1.742399 2.0643444 2.3692539 0.82947326 1.44868 0.72511756 -1.789189 3.5777261 -0.5855882 -3.2798429 -1.4795235 3.1099737 0.12798837 -0.019059867 2.3177326 -3.2705922 2.5522742 -4.5202923 1.1467578 -0.68244654 1.4714237 -2.8741372 1.3027207 0.5322894 1.0551829 -3.5521705 -1.6932697 0.51561964 1.9249986 3.2652044 -0.9422242 -1.0837923 -0.9205122 0.94089514 0.97597176 -1.0986462 0.30849588 -0.08778873 -3.6488209 0.524056 0.5495646 -1.5612301 0.2866825 3.8294187 0.11653364 -2.059188 1.2897881 -0.17625087 1.121094 3.3179812 -1.8516217 -0.01938767 -2.3672361 0.58987063 -4.123269 -0.5087414 -0.7590481 0.21326445 0.7904724 1.3393576 0.29238266 1.7428858 -2.2494104 -2.2370281 1.249102 3.2192175 2.5738938 1.1857328 0.79801106 -1.1866933 -0.79118663 -1.7219628 -0.66458285 -2.3076122 0.45587325 1.3023046 -1.8564477 1.2293551 -1.0099553 0.512575 0.22051737 1.6581789 -0.7609468 4.7021236 -1.2615819 1.6490365 -0.6954745 0.11580962 -2.833942 1.7336203 0.015499651 3.0769553 2.6024888	4-oxoglutaramic acid is a 4-oxo monocarboxylic acid. It derives from a glutaramic acid. It is a conjugate acid of a 4-oxoglutaramate.
42254104	0.40328628 0.9018129 0.37470725 -3.7986474 -1.978903 -3.2926219 -0.112057 1.3805658 -1.4489579 1.0197757 2.1177359 -2.5136886 0.5255344 -1.4972563 -0.9576422 -2.5900247 -0.5083778 -1.3069271 -2.7586088 1.7519397 -4.1704373 -3.0845222 -1.8829495 -3.5875862 -1.7946923 0.8845799 2.6537921 2.8551438 -1.2001303 -3.609295 -0.5894679 -2.8699074 -0.74822736 3.465045 2.2946293 2.4283102 0.3772635 2.6367214 -0.55197465 4.8945575 -1.7589241 -0.2434029 -0.00077270344 -0.8091781 -3.2798963 -0.1037831 1.0696629 0.053691834 -0.63716567 2.118558 3.8598096 0.7681161 1.0817748 2.5368338 2.175593 -0.035451084 3.0451047 -0.054007158 -0.7080666 -1.2189261 0.19287068 -1.8609651 1.7310237 1.9492611 -1.7807895 1.0531452 2.7209885 0.884164 0.5279494 -0.34272236 0.6254623 3.069667 -4.00478 -0.911646 -2.3439372 -0.8645965 -2.5779114 -0.4147217 0.26431775 2.4666226 -2.3726845 -2.3409152 -2.0199594 2.0214643 1.992482 -2.1608527 -1.1777524 2.0352771 1.8337102 -0.0924308 -1.6470218 0.48950344 -0.7638886 2.186009 -0.850363 1.7252866 0.9999331 0.24017343 -1.3773891 0.19097911 1.4477237 -0.8156236 -1.4184018 -1.173743 -1.2198436 -1.1741548 -2.0124803 -1.4111019 -0.6106381 2.0702977 -2.1787386 -2.0351574 -2.8252058 0.15422499 1.0229199 -0.5749059 1.3146906 1.1293085 0.076230645 2.0182133 2.0640514 -0.9411319 -0.8809819 -0.27304316 0.20897484 -3.0603857 3.5985718 3.1605992 -0.16082856 1.1380335 3.7856119 -0.4323032 -3.207001 1.7022693 1.6980602 -0.07419487 -0.4279914 -0.01504606 5.693725 0.58561206 -0.9575732 -1.2925111 -0.79886734 2.3584626 2.8974748 -4.717821 -0.5064404 1.8005775 -1.4018297 -0.26675686 -0.053577773 -0.6525314 -2.587657 0.9987888 0.70215595 -1.2351397 2.370643 1.5484921 1.9602447 -1.4575977 -3.8598702 0.60850525 -0.6012929 -3.0794785 0.13030654 -3.094037 3.1547327 1.7504172 -2.879656 0.35959184 -1.3205943 2.3223522 0.8008446 1.4564711 -0.17849222 -1.9528681 2.812985 3.9712927 -2.5937493 -4.4020543 3.1020617 -0.05785463 -1.694568 2.0661666 1.2588308 0.50622535 -1.8316175 1.6728523 0.6254445 2.8671424 2.686078 3.0802789 0.8134516 -1.3771935 -1.3625286 -0.60062027 2.3748827 1.5266532 0.45608193 -0.6749312 -2.6310132 -0.421855 1.0605063 3.5897365 -1.8008449 -0.7093997 2.383843 1.4671997 1.9360201 1.9141139 0.18787916 -1.0035838 -0.71410275 -0.8109354 1.1914768 0.61083454 -2.8063004 -0.8504166 0.9655232 1.3248515 0.24420798 1.4164618 -2.1420915 1.4645326 -2.880929 0.1988467 0.19628817 1.9502155 -3.0849836 1.2793323 0.21643907 1.6543078 -3.3315308 -2.0206032 2.3526077 0.38399008 1.7969337 -1.0761842 -0.00935486 -0.028957292 1.391757 1.7583371 -0.13937005 -0.32527274 1.3992791 -1.3866255 -0.36099282 0.79207915 -1.9720986 -0.22286665 3.8590508 1.1114701 -0.6535543 0.9090466 -1.5542663 0.11231543 2.4765322 -0.3848003 1.0407903 -0.29768312 1.2559474 -2.1941447 -0.44675907 0.06645153 -0.28299868 1.5881872 0.8154609 1.3806832 2.3183866 -1.6321403 -0.5973673 -0.35582906 2.3821535 3.1233218 2.8379595 -1.5331508 0.9649807 0.5166715 -1.5334743 -0.67744076 -3.0032828 0.7282429 -0.77570266 0.62993693 2.8918505 0.049612876 -0.112697236 0.18862446 1.5482807 -1.0851588 5.578468 0.18032989 2.8566873 -2.090837 -1.5842134 -4.13526 -0.8184362 0.4431596 2.4076326 1.7385507	N-isobutyrylglycinate is a monocarboxylic acid anion that is the conjugate base of N-isobutyrylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-isobutyrylglycine.
69469	-2.39078 2.8452935 -2.660793 -0.9836405 0.7344237 -7.1718616 -2.893545 2.5707192 -1.2817795 1.787478 3.3845432 -4.3188143 -0.9214218 2.8776598 3.34412 -1.8510456 0.41926938 0.17671287 -5.853653 3.3746295 -4.3791537 -2.217382 0.34734264 -4.193717 1.1448429 -1.3831224 -0.55479 3.1172822 -3.6274848 -2.7559419 -2.007451 -0.68184805 1.4538097 4.2223415 -0.559127 4.4869466 0.75336313 2.3423839 0.013281893 0.4530862 -1.7218741 2.1439528 2.05663 -0.58895206 -2.8541484 -0.7034471 4.9465785 -1.8946567 -2.6250944 4.096775 3.426886 1.9136099 2.741489 2.7778814 -0.72440845 1.1206031 -3.98669 -1.5289713 -2.2029958 -1.0196753 1.4836245 -0.7445396 -0.15624551 -0.06851861 -3.9675102 2.0568435 0.63365626 0.7886989 -0.10307294 1.9502109 2.3637097 0.0978003 -0.35913122 0.43182337 -1.894207 -2.5020344 -4.2761097 3.6380057 4.882079 4.9733105 2.1438498 -3.4739885 0.20884635 0.91017294 -0.74082327 -1.481292 -1.9269452 0.8236773 3.2856507 -0.40924037 -0.3017384 -3.4823282 -1.6482844 2.1176505 0.81158704 0.71511894 3.408894 -2.582609 -4.3820586 0.73998773 -3.703935 -1.0530083 -4.746725 -0.31438002 2.364347 -0.023717828 -2.0162897 -2.4136257 1.0833416 1.309566 -4.6390815 -1.3551267 -0.88336426 -2.9113362 2.9737914 -1.1481686 3.4145992 2.4296043 -0.7054814 5.682949 1.4589067 -0.622424 -3.45322 -3.745817 4.2450094 -1.0673994 4.0324626 1.806606 -0.3144514 1.6182747 2.8719218 0.8380256 -3.5769038 2.2638066 2.706458 1.2650547 0.61231714 -3.524692 2.2741683 2.988369 -2.280436 -0.72069824 0.022232324 0.6541607 7.0889482 -2.8496912 -2.9641547 2.5428686 -2.6959865 0.7415054 5.5537977 -4.7714853 -2.931665 -0.3849996 -0.4418279 0.23308712 3.227884 -0.647896 1.274468 -2.336538 -0.5209658 -0.90071064 -3.0371094 0.6403629 2.716999 -2.5764658 6.0780835 1.3183357 -3.915723 -2.5108795 2.3430343 -0.1836296 4.237097 -0.4046532 0.8100958 0.12149267 4.9436846 2.5921264 -2.6103013 -0.11384484 3.3225896 1.3655381 -3.8841891 0.108973145 1.8471894 1.8242413 -3.052827 1.2906095 0.11317794 -0.019467436 5.185006 0.44476533 1.827079 0.59698844 -3.0629394 -2.1434836 3.9480643 0.43443426 -0.9180208 -1.6539841 -2.145182 -7.126769 2.0385287 3.779356 0.8937921 2.2052648 1.402771 -0.8347833 4.369702 4.1707945 -2.031004 4.110526 0.34443134 1.0644876 3.8909981 0.83022577 -1.4749236 -0.07209938 -0.39635074 -2.6651938 -0.6866232 -3.022952 -5.7625456 0.14740907 -2.8726726 -1.1357294 2.47657 1.5970416 1.9800298 -0.5492829 1.1485058 6.892326 -0.036871538 -0.7424172 -1.278261 0.33245617 -0.042264283 0.5271293 -1.8680053 -1.0300326 -0.0279422 -2.3043623 -2.2013888 1.1516557 -2.1667094 -2.417681 4.322281 -1.0067488 -3.2541142 0.42390588 1.5585548 4.142541 2.1212893 -0.08255808 -3.8421917 -0.24131754 2.3234117 -2.0134888 0.4969953 -3.1950085 -0.26707917 -2.4290705 -1.1531332 2.1258395 -3.4935324 -2.213236 0.19911034 1.520691 -0.023161668 2.5420208 1.048747 -0.8046249 0.64552903 6.335373 6.4508057 -2.0496662 1.0125496 1.4412425 1.1687415 -0.8261721 -4.963536 -3.1392608 -0.91453326 4.597808 4.117999 -3.7829194 3.6921523 -0.7260214 4.168233 0.17879829 3.9659514 -1.7894502 4.708908 -1.9555292 -0.16644259 -2.6620615 0.91230106 0.051904753 3.6344476 3.2898846	4-sulfobenzoic acid is a sulfobenzoic acid in which the sulfonic acid and carboxylic acid groups are in a para-relationship. It derives from a benzoic acid. It is a conjugate acid of a 4-sulfobenzoate(1-) and a 4-sulfonatobenzoate(2-).
136273333	0.76691335 4.3284454 2.2995088 -14.370994 -7.2530575 -13.680424 -2.502222 2.3283074 -7.2836037 3.9125369 11.579532 -12.022145 4.6418567 -4.1927166 -2.7906122 -9.648463 4.4982705 -2.8171153 -13.364155 6.901896 -11.414974 -6.745459 -2.2913833 -11.891601 -10.032995 -0.9343789 9.207169 12.283722 -8.410172 -10.643695 1.3684795 -7.23231 -1.5303375 16.227692 8.589098 7.788896 -1.5590051 7.295034 2.2104607 15.009692 -1.0986743 0.28197986 -5.504502 -5.589688 -14.080594 -4.771053 1.9706969 1.9864526 -5.0295825 12.183279 12.457559 3.404977 2.3923047 8.371436 10.445304 2.569435 7.2487135 0.6147737 -2.2775304 -4.9213505 0.8902589 -9.957866 9.730162 11.3502865 -8.185123 6.364891 11.06491 6.0696497 3.9656024 1.4730283 -1.8009998 12.530769 -16.877338 1.3039626 -6.0592737 -0.15775874 -12.875005 0.18057005 3.369042 14.323296 -13.783059 -4.3516855 -6.7585044 13.611291 9.38734 -8.141967 0.23459212 7.3969235 13.506645 0.275052 -3.2595267 1.5270628 -1.1426798 10.392935 -2.3489215 5.9048443 4.354551 2.18123 -4.5939655 4.0727744 5.2466674 1.9169507 -4.6888757 -6.822396 -1.4175297 -5.252472 -6.4912834 -3.1473863 -0.9142467 15.490246 -11.002378 -9.570612 -15.248074 1.9508611 0.8138522 -0.83559096 2.6877959 9.05566 3.6754825 8.665453 6.4210744 -2.0216823 -3.3162522 -2.0432038 7.3106127 -16.140516 20.14077 16.577154 0.9000146 8.484809 17.838394 -2.053374 -12.419541 13.247038 6.580972 -4.6843863 -5.230909 1.5811373 20.39985 0.4316156 -7.106058 -7.458531 1.2064465 8.741971 15.210815 -21.66146 -3.9001107 7.999936 -10.718379 -0.4571455 -0.78113866 -1.6020797 -11.325453 7.686477 0.38808256 -1.705288 5.6087866 7.4836884 14.787693 -6.8067517 -16.442223 1.6210004 -5.0141206 -11.891413 3.3753068 -8.045188 18.83049 11.695208 -12.135422 0.8207986 -2.3539162 14.318742 0.9602537 4.9333725 -1.265758 -9.056001 20.048595 19.506609 -17.121838 -21.846222 12.173694 -2.741824 -6.1356797 8.21859 8.764692 2.908437 -9.4264345 5.642426 6.728828 11.939175 11.484581 11.526011 4.097827 -9.681959 0.31531596 0.3591379 9.46671 2.9693935 4.5383615 -0.07798673 -7.5387197 -4.212167 4.9258437 10.44542 -4.781032 -4.064691 8.343624 7.5455866 9.251632 7.9929123 2.759662 -0.1776219 1.760759 -3.2896516 5.0533457 8.522161 -12.753182 1.069825 8.856406 4.571083 2.6802711 3.0621989 -8.037475 3.6797905 -19.483747 2.8328745 -1.9248077 4.629794 -10.342686 9.526542 3.7197716 7.1207047 -13.836121 -7.7959623 7.58849 6.9814057 7.8191977 -1.6475052 -3.584033 -0.15560786 6.580614 6.104776 2.7433815 -5.571637 1.3662801 -5.0948954 -0.86894387 -2.2030778 -10.135502 4.749294 9.836636 6.3329396 0.9718635 5.5852704 -4.7247777 2.0194902 8.71193 -3.6830392 4.6965184 -0.17327923 2.8604727 -7.2240314 -4.4487443 -1.5324937 3.519218 2.6542904 3.210003 7.848672 11.482187 -6.687968 -2.748661 -3.9706085 5.453468 7.361173 11.173505 -5.8661857 -1.8094816 4.6167755 -1.794833 -1.9384928 -13.347896 3.0324683 -7.284653 6.7443013 12.758098 2.3879836 0.5228116 0.75863177 6.677543 -1.9300361 19.7766 -0.005865774 11.428076 -10.10548 -3.931692 -14.47231 -0.5463481 3.8472564 6.147683 5.905659	Boc-DON-Gln-Ile-Val-OMe is a tetrapeptide comprising N-(tert-butoxycarbonyl)-6-diazo-5-oxo-L-norleucyl, L-glutaminyl, L-isoleucyl and methyl L-valinate residues coupled in sequence. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is a tetrapeptide, a diazo compound, a methyl ester and a carbamate ester.
71296137	-4.893947 15.255618 9.154161 -0.8339461 1.5399451 -41.149284 4.459755 -1.0281856 25.14792 8.730447 -1.5883341 -10.964844 -20.247417 14.890921 10.840962 -6.207714 10.979462 -17.48758 -49.282524 23.424326 -11.535673 -29.458652 -22.769714 -10.26161 -18.770094 4.823389 4.738955 12.180847 3.2963107 -11.200306 4.751056 -3.406153 6.4527836 17.798647 35.275063 -0.7760114 -10.835001 20.606564 4.825084 -0.17086457 -23.428873 7.278741 -4.372566 2.612071 -5.853089 0.9108145 -2.1041574 15.038115 -2.1849906 43.017776 14.166473 -6.4232388 20.470211 2.4756293 30.59383 0.46682876 -8.365244 19.453104 -7.9695005 -4.7008038 8.428447 -15.347039 1.4004203 11.249525 -11.90947 -1.1689823 8.198439 8.708252 -2.4793587 -16.138577 1.4370116 9.762467 -18.76825 9.284727 0.7808579 -13.747834 -33.70174 23.586964 -2.53309 4.3023286 -17.13922 -14.688051 -10.775998 5.3711195 10.7581215 -3.5750887 19.338665 5.7640667 15.682823 -7.2912602 -1.6574842 -1.2335548 -1.2941451 5.6829033 -2.8286078 -11.22045 17.068977 6.9246135 -0.035457462 -7.368997 19.363138 -1.2599708 -28.179688 -0.7958791 19.117832 9.124834 -1.4027507 4.3680816 3.9874277 8.789269 -14.481653 13.384161 9.705117 -4.972353 30.056171 -19.765032 -9.613809 9.941362 21.246859 16.707598 19.86662 7.089918 -24.678562 -7.2922287 12.630944 -39.849144 31.872808 15.996934 -25.456474 15.992722 -0.51534677 8.1673975 -23.82206 32.877377 43.710175 9.84135 11.479045 -7.0721674 30.518602 27.668024 -17.971487 0.2991637 8.87735 8.580637 45.398197 -14.387237 -16.453617 32.67098 -26.051188 5.235542 19.15808 8.635216 -19.420439 7.3971987 -0.41978738 12.8681755 37.797222 20.706749 39.921116 -8.559706 -36.80076 2.1519916 -17.433483 -1.0688683 12.168237 -5.206446 58.06963 14.672165 -21.327154 -0.39700162 15.938172 22.607275 16.981308 -5.8592644 -6.691691 2.013421 25.640717 24.797503 -5.8041277 -3.1781223 -22.574465 5.014774 -20.000538 0.071501285 2.26411 -8.126856 7.6862993 -17.58192 7.100693 -2.4537902 13.167177 10.933397 4.395285 14.456446 1.2374756 16.044025 3.3374445 1.9746934 4.074431 4.8006167 2.9885607 -2.691812 11.39903 27.230762 11.576744 -2.213101 -5.7978168 1.3434217 -0.8530896 17.241875 4.380897 -4.9893217 -16.41214 -8.447482 -11.156394 16.695822 -4.4170995 0.92182094 10.261649 -13.653894 -5.301488 -3.3125234 -0.40025932 19.880049 -8.041406 -20.553478 -19.821997 5.8183684 10.238953 9.315729 0.7162965 5.255373 6.472571 4.182095 -5.460501 2.380515 23.150568 -1.6156511 -28.383577 -12.40461 -7.511479 -3.7247202 -1.3234999 -4.263992 17.601257 5.689764 2.8776588 -14.571787 -5.2047253 -4.0115447 6.777182 6.7006598 -13.9967785 11.280875 14.660203 17.427916 -0.3683998 -30.602564 -14.076184 7.905837 -15.341769 -13.584668 6.09891 -1.9451026 4.165269 -9.139547 14.946225 10.827467 19.964968 -3.8099036 2.3321483 1.8283206 1.7355005 1.525608 31.961498 29.880362 -2.5643234 -14.264984 14.807308 13.13048 2.1434212 -6.7352834 3.8554018 -0.06720726 20.62775 -18.490337 -12.435432 -8.752652 25.168003 7.4894185 8.973211 -11.376138 35.537537 -2.5326102 9.591835 -29.688236 -4.558799 -7.9239974 17.160048 7.7853675	Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-DGlcp is an amino pentasaccharide consisting of alpha-D-galactose, beta-D-galactose N-acetyl-alpha-D-glucosamine, beta-D-galactose, and beta-D-glucose residues joined in sequence with ((1->4)-, (1->4)-, (1->3)- and (1->4)-linkages, respectively. It is a glucosamine oligosaccharide and an amino pentasaccharide.
25243933	-0.09281075 7.1080456 1.3733219 -7.4559913 0.09351121 -7.790774 -6.974355 6.8794456 -0.57552725 6.0275145 8.779929 -9.493593 -0.262428 5.581192 2.9157581 -3.5027707 -1.2074988 0.3773654 -11.524339 0.8761686 -8.651666 -4.587134 -9.930405 -7.024859 -4.471561 0.9849011 1.1251861 7.5873027 -0.5193158 -6.8978815 1.727368 -1.9078152 1.6784174 2.2327738 6.8704367 3.1275508 1.7605735 4.9510345 3.1396067 0.02796147 -2.2772484 -4.157134 -1.503833 -2.2164357 -5.4828067 1.4965966 3.336531 0.93321294 -0.8093404 5.3154345 8.311541 -1.7411273 5.3143063 5.859773 3.3982522 -3.2731295 1.6698333 -3.361984 -3.520801 -3.8921418 0.0064338446 -3.3768604 2.794898 2.648261 -4.5901146 1.649234 1.6832972 -1.3615062 1.6884902 2.7682068 0.75037503 0.9483874 -6.191002 -0.8881778 -4.93034 2.8339663 -4.6639543 3.5149431 2.7751324 2.78664 -3.408435 -3.3866074 1.7609532 4.659115 1.0232881 -0.5423442 4.0648584 1.6562544 4.563951 -3.0599844 -2.1057057 -1.6990318 2.44189 -1.1773475 -2.0614274 1.4380676 1.3240616 -0.43421912 -2.5625885 -0.056417033 0.32503793 0.04038278 -5.973537 -2.3819685 0.18255965 -1.7478584 1.7263454 -0.03613585 0.92061484 6.034102 -4.2604375 -2.2272365 -5.3648434 -1.9770678 6.6631093 -3.5570197 0.8980978 3.39607 7.6891317 7.5282426 7.6728354 -1.9373014 -7.8747478 0.7112589 4.5688405 -5.924583 12.28482 6.8932796 -0.16991344 3.7291687 5.2648454 0.5054311 -9.275394 6.573173 9.364678 1.8449051 -0.05514625 -2.9711962 12.832784 6.306651 -1.0135374 -2.1363328 3.0080757 9.033636 7.1899757 -10.537594 -2.503891 7.5778317 -9.849273 1.0826083 3.7099974 0.8818322 -12.463227 1.1937759 0.4160138 -1.962831 7.868013 6.4754057 7.224185 -4.195535 -4.3463545 0.45779487 -6.8914776 -7.2099576 2.3797317 -8.450159 9.695017 4.0392394 -2.9417648 1.4981745 0.008082226 -1.0831212 5.890281 -4.488408 2.4307537 -2.7913933 4.5170155 0.40965647 -0.6955528 -3.1127348 3.6164424 -1.0516517 -0.67281735 -0.96435225 7.5256243 -1.1618594 -3.0703192 2.054559 -0.9014028 -0.38683996 9.198779 3.8936582 -1.1727275 -3.9020007 -5.193431 0.39876634 -2.1554716 -2.3512425 1.763837 -0.7000281 0.9272639 -2.239079 3.510073 5.4101243 -1.0558943 1.54568 3.281843 -4.476509 6.3686867 3.7924516 -0.55588984 4.424401 2.540507 4.7935014 3.0353048 3.6265886 0.94456124 3.6106129 1.1496755 -0.5374317 2.0923057 -6.1230836 -6.5428877 0.5356671 -8.871223 0.29506242 2.2875564 -3.4025733 0.10711208 -1.4252248 -3.8323886 5.1605186 -2.848879 -3.3348265 2.934802 0.9185002 4.2570395 -0.9369479 1.4118534 -1.3415008 2.8309538 -3.2152407 -4.2871737 -3.1178727 2.9512603 0.0017966181 0.17865695 0.5908441 -4.2533674 1.788163 6.4196925 3.1267836 6.268567 0.61708695 -2.7399838 -0.005460158 1.9360846 -9.545615 -0.43288234 -4.1179094 -1.8401117 -5.3855257 -0.9526447 3.645822 -1.371669 2.6393533 1.6404848 2.6620696 3.3896613 0.34868345 -1.2483473 2.386862 3.9539473 4.0274477 10.971405 -1.4769391 3.7586217 -0.9627919 -1.7395908 0.0373808 -2.886194 -0.048976928 -2.7665732 -0.3517778 5.564038 -3.2796502 -1.0933574 -1.9992974 3.4193835 -1.9468515 7.6940384 3.340373 4.37973 -4.498041 0.07895799 -5.3522573 -0.15223804 3.0227783 2.0470543 1.0457765	L-lupinic acid zwitterion is zwitterionic form of L-lupinic acid having an anionic carboxy group and a protonated nitrogen. It is a conjugate acid of a L-lupinate. It is a tautomer of a L-lupinic acid.
72193782	10.843571 27.571552 6.714878 -14.7734 7.0669928 -29.956335 -9.516257 18.88589 -6.085546 20.984226 29.23119 -22.441517 5.2107325 8.021027 6.900945 -12.445339 10.937669 9.216916 -46.114246 14.854806 -20.96139 -18.601906 -17.030073 -31.607838 -21.872507 16.350426 6.227689 32.484013 -14.636894 -20.17848 1.0786338 -6.2657704 -0.03895417 21.323103 35.10238 17.14967 0.808992 33.93204 -1.1991006 10.826779 -9.865756 -14.029439 -7.8833647 -9.943155 -30.288612 2.7637224 4.86879 3.1653085 -5.223439 15.8354845 30.450861 6.9405193 21.184683 18.526726 21.83397 -15.660598 0.8472314 -0.033245564 -5.988035 -18.55824 3.276985 -25.237305 9.641201 34.107845 2.5078008 0.5731195 5.484765 0.7931008 11.438887 -7.7538896 4.258359 2.6403728 -25.978468 14.652786 -2.5173366 7.3109536 -20.304075 20.478394 10.745603 8.873774 -15.873658 -8.172609 2.7712424 23.005484 4.4691534 -3.084894 11.736376 6.4068303 31.706165 -22.130806 -0.43273884 4.9926176 19.235212 -0.6660217 -7.7462163 -4.0297856 13.718127 -2.277669 11.031784 12.511725 16.852106 13.450681 -18.741446 -2.258573 -12.463565 7.082569 3.2603002 2.069634 14.70163 32.488335 -23.882195 2.0285392 -26.082445 -8.803646 13.316769 -1.8124123 -12.077559 11.44282 22.716078 27.415117 36.449688 1.5684326 -23.703903 0.5260032 21.98303 -46.887436 38.817818 31.987617 -8.401989 33.32676 27.42185 -11.8576765 -22.668777 23.073591 36.76015 -6.1519823 14.516508 1.5549833 42.068604 19.639856 -7.650366 -3.7473547 8.464404 21.994055 39.31579 -43.892548 -13.992552 40.84372 -35.42023 2.5226855 16.454302 -2.0264482 -34.122513 8.010399 -13.45194 9.691449 20.61911 33.08518 43.77967 -15.0214 -27.3816 8.051457 -25.83832 -17.5895 22.095001 -7.515095 32.849495 26.925282 -19.754887 6.806384 8.820357 22.300545 9.926032 -2.6615863 -0.22523074 -4.261397 40.792812 12.369566 -15.866228 -14.805213 1.8440295 0.77622175 -12.102311 -1.8471926 25.72055 6.761347 -5.946158 -6.5757413 9.405548 9.289312 16.978943 27.105787 2.1531627 -6.833585 -1.6684437 14.732235 8.550286 3.3170078 6.7073283 2.2609303 -11.308469 -8.564739 16.022572 15.761126 7.0888953 -7.245618 3.4455295 -8.761519 13.921403 9.186745 -2.7264445 7.1036086 11.154551 -11.086851 4.9329104 6.745663 -7.8395276 1.2353568 22.148766 -8.0321865 -9.3831835 4.1707993 -16.377077 13.421533 -40.360634 -3.0108564 -16.292284 -1.3368795 -5.5443926 8.089498 3.6723185 14.885151 -10.482808 -11.699576 0.85523534 1.7123095 32.20552 -6.613487 -13.052489 -9.739002 1.9770739 -3.9577117 2.3274999 -8.654511 12.359359 6.4076157 0.8033977 -10.40314 -9.606145 16.124964 24.336653 7.6937957 3.7792742 4.2085037 2.193634 1.0567204 16.22123 -27.997944 -17.66858 -10.457508 0.96959573 -15.988486 -9.043208 -8.526168 11.277782 -2.3627665 16.009825 -5.3289948 20.28154 -9.978296 -8.476333 0.76552093 12.017806 0.6940919 17.515648 24.61115 -6.7561765 -13.152136 12.387482 -5.4140654 -7.89733 -0.89099175 -13.999401 0.7228924 22.402777 0.9116688 2.38196 -11.093403 18.100315 6.3632073 20.771463 -1.3437941 20.6782 -5.4331136 8.904478 -20.07208 4.533809 9.002876 8.7182045 10.892279	(2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA(4-).
1549120	0.6293018 6.902923 -2.9830883 -2.1331954 -2.2169564 -4.6306 -5.428634 2.3044813 -5.1396866 4.162591 7.1316867 -5.4725056 3.6760902 5.3605566 2.7859101 -3.6096282 3.5545306 1.6921355 -7.183568 4.618019 -2.169819 -0.55000865 -1.9060346 -6.104704 -1.8574257 -1.5792363 1.2781404 6.367863 -2.466182 -6.926116 -2.807027 -0.4233627 1.1677656 3.9213681 2.5297725 4.175543 2.7263992 2.4509296 0.40094203 1.3584358 -1.7487233 1.9874277 3.300306 -2.0455024 -3.7362304 1.0783504 5.3448277 -3.6594515 -2.151207 -2.8976176 7.7884774 0.5902501 1.9092901 3.6733885 -2.7418613 -0.8977748 -2.404069 -4.100531 -2.5825858 -2.1580896 0.8720643 -0.17748481 -0.47605282 4.7541914 -2.7478344 3.188183 -0.74925435 0.2242137 -0.44584745 -0.7112888 2.6457927 3.0830972 -4.915196 -0.691071 -2.2063208 -3.019205 -5.5072603 5.0330257 6.263887 5.855339 1.7896657 -3.9885056 1.1051537 4.6885886 -1.6976824 -1.3959637 0.09279007 -1.0886292 6.984413 -3.6757743 -1.563136 -3.4203506 1.8582617 2.5674264 -2.401493 1.8433414 0.56972027 -2.3435698 -4.4706206 0.2580397 0.21820582 -4.0069027 -4.8010917 -1.0919964 0.30380297 1.5458311 0.6449535 -3.6810973 0.29419053 4.4513154 -1.5487849 -2.4541054 -7.358881 -5.195049 1.8639597 -1.8460069 1.100327 3.3710935 -0.24438183 6.3555837 1.9480441 -2.906382 -2.2207975 -0.65823555 6.331028 -7.6858325 6.604829 4.9718065 1.2150457 3.81393 4.9405007 -2.0740144 -8.1462145 1.8536733 6.4246874 0.060057238 -0.3036799 -3.4243155 3.9076602 5.286562 -1.4953947 1.968827 1.8403096 3.7383354 9.502813 -6.2914176 -3.9888825 4.9163065 -3.2475898 0.12739687 5.498124 -4.745859 -9.4022 1.9014821 -0.13767047 -2.1546686 1.1728227 1.7976959 3.89103 -6.3793807 -2.9387898 0.34070826 -6.2105794 -1.2359856 3.3488388 -3.2963414 10.011523 5.793944 -3.5704906 -1.5619444 -0.6200425 0.52258956 6.332645 0.90466243 2.4741027 -2.2467997 6.163819 1.2740772 -4.4744062 1.6012889 5.529782 -0.7619073 -5.761627 -1.9101224 2.5709813 0.15876779 -7.768326 2.8493507 -2.531868 -1.6256473 9.129357 0.61196995 2.1160178 -2.7674005 -1.7272373 0.72390336 5.7798285 -0.81502473 0.99498653 0.63518786 1.9036145 -5.8996377 1.0150892 2.3110538 1.270289 0.03878157 2.6388361 -5.5558953 5.53284 1.069608 0.8010038 6.8389173 5.356905 2.1581388 6.8772154 0.39514536 -2.1897986 0.8303696 -0.100678094 -1.5517817 2.818502 -4.7925296 -5.314454 -1.8087046 -7.831893 1.2107166 3.9467828 -2.0981686 -0.086019814 -2.3041055 3.3784373 7.351643 1.5016706 -1.8760333 -1.7533436 -1.1434218 -3.7427738 -0.5617128 -1.9206308 -2.651257 1.150317 -6.1380477 -3.916294 -0.63751125 -1.83329 -0.9930402 2.7016268 0.56153953 -5.8919454 3.3185139 4.726549 5.354045 3.6318192 -0.59152406 -2.7494886 -0.80950004 4.4095497 -2.3337028 -1.5642254 -6.450675 0.10864253 -5.0807333 -6.839171 1.030994 -5.6970887 0.12985569 1.1428134 1.861741 2.6030278 2.0293963 0.0007431619 -1.5652869 3.0300314 7.29977 5.159347 -1.8290433 1.7086378 5.0847836 -1.2022092 -2.5681176 -7.5314045 -2.3586164 -4.513185 3.2656856 2.9506764 -0.98048747 2.9975421 0.43181056 3.1064398 2.0236855 3.2375512 0.30696413 5.1377664 -2.0145457 2.8385866 -4.045672 1.044576 2.7264917 3.2203953 1.9870402	Epalrestat is a monocarboxylic acid that is 1,3-thiazolidine which is substituted on the nitrogen by a carboxymethyl group, at positions 2 and 4 by thioxo and oxo groups, respectively, and at position 5 by a 2-methyl-3-phenylprop-2-en-1-ylidene group. It is an inhibitor of aldose reductase (which catalyses the conversion of glucose to sorbitol) and is used for the treatment of some diabetic complications, including neuropathy. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a member of thiazolidines and a monocarboxylic acid.
236483	0.13181151 2.0769014 -0.282181 -3.9229302 -0.45970196 -3.2705925 -0.7447343 2.9862165 -2.426363 1.3264947 1.6201435 -5.5336175 -0.047768287 -0.8691505 -1.1102815 -2.0926275 -0.6220797 1.1733043 -5.454143 0.6076544 -3.3685517 -3.1578815 -0.7323992 -6.7578554 -1.5541887 3.359347 0.77020854 4.5801835 -3.0376182 -3.4580808 0.18373293 -2.5332174 -0.2369607 4.1372404 3.4491973 3.8764243 -2.7272437 6.678896 -1.5957922 4.420005 -1.8625586 -3.34704 -0.44915617 -1.3986125 -5.8212934 -0.052288674 -0.9960656 1.8252486 -0.37366322 4.1914744 3.4687202 1.8061126 2.7280676 3.433093 2.2936492 -2.4430537 1.5657505 -0.30804816 0.7464252 -2.2093625 -0.8544816 -6.372295 1.84867 6.697774 1.4604844 0.27272806 1.0818402 -0.052562132 1.2039987 -0.7481121 0.69086885 1.1552783 -3.0794103 2.419074 -1.6378014 -0.80969775 -1.1686907 2.8690767 0.9898073 1.7829553 -3.710741 -1.5738077 -0.08897779 3.5930436 1.6347995 -1.7979718 1.3256357 2.1078358 6.300814 -2.5606987 0.028999686 2.4299676 2.3933864 0.071929395 0.4762162 0.62764955 0.21970367 -0.20467606 1.0420346 3.13166 2.6762471 1.2810104 -3.2658913 -1.7000344 -3.5126293 2.1288455 -1.0442573 1.5791065 1.0111952 3.9805884 -2.472395 1.3394575 -4.3957553 -0.85095143 0.1361725 -1.0604098 -0.30724734 2.629364 2.1411917 5.116549 4.3744535 2.4425273 -3.902815 -0.112886205 0.79547 -5.964808 3.8659492 5.6513295 -0.9109004 1.824077 6.0330763 -2.8143582 -2.7988458 1.4221721 3.4533255 -1.544307 1.2587502 1.7969608 8.490288 -0.60703564 -3.7126036 0.5157246 -0.3407455 3.4849932 5.704946 -8.4704485 -2.977857 4.6914124 -3.9036603 1.1441815 1.2615016 -1.1671809 -5.1822643 2.402069 -1.7112246 1.407817 3.89309 5.4883037 6.9417624 -0.6237905 -5.586327 1.3126882 -2.2378585 -4.2203064 2.7784772 -0.29568213 4.347315 4.2641935 -2.1010048 3.073359 1.191101 4.566653 -0.026786178 0.39575925 -1.7082874 -0.82591075 7.2698684 3.6146133 -6.3534904 -6.969723 1.3040204 -0.47581625 -3.5392575 1.3540654 4.288831 2.8288445 -2.0623946 0.8395476 2.7441032 5.1727695 2.5921042 6.55289 -1.1413432 -1.2681248 -0.50304306 0.73691684 1.5659975 3.7680104 2.6824312 0.19467321 -3.8016493 0.26915255 1.847352 2.9158626 0.37515554 -3.984465 0.9782686 0.10642812 1.0282458 0.7504939 -0.55645967 0.012206167 1.4801381 -4.3046627 1.162415 -0.6831126 -4.2434325 -0.808305 4.771266 -1.7292547 -1.8255824 2.9180717 -2.790829 3.2679126 -9.157028 0.85417753 -2.3402448 1.9246871 -3.778751 3.9622102 0.42306644 1.329981 -3.4058912 -2.5808947 1.1553218 -0.22019094 5.2417364 0.38987342 -2.3932369 -0.19107082 -1.0887913 -0.6679662 1.2039372 -0.7486943 2.6040385 0.40615696 0.4005194 -1.3554647 -2.8041744 2.2892022 4.0763245 -0.27831817 -1.3212774 1.9471508 0.09587002 -1.6163998 3.9994814 -3.2627563 -2.9002194 -1.4903268 0.92797124 -3.5382628 -0.4213842 -1.401595 1.9790971 0.9837717 1.7604084 -3.4594479 3.687366 -2.4030855 -2.2715578 -1.666335 0.93217015 1.8215498 1.99084 5.013929 -1.920533 -1.8078882 1.8464224 -2.5794463 -3.938204 0.15128134 -0.24594733 -0.8717815 4.569231 0.9344422 -0.35312128 0.27745458 3.9731216 2.3086624 5.0499363 0.5925785 3.9196358 -1.6167336 0.22704206 -5.366019 2.1555576 -0.25602558 3.15249 3.144307	(10R)-10-hydroxyundecanoic acid is an (omega-1)-hydroxy fatty acid that is undecanoic acid in which the 10-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a medium-chain fatty acid.
145712513	-3.8336911 12.5506935 8.411515 -1.8502053 3.1123495 -33.00337 2.6698742 0.25155103 19.7001 7.511043 0.17202607 -9.044892 -15.894747 10.46902 8.193958 -5.5086284 7.3774304 -12.908687 -40.44154 18.316143 -10.616332 -24.970692 -19.51611 -10.370069 -16.036175 5.414041 3.919703 10.6988735 1.722506 -10.274373 3.4995468 -4.165028 4.9009833 14.904316 29.604528 0.79758805 -8.318183 19.393063 3.9365425 0.18970582 -19.06714 3.2806864 -3.620088 1.9635524 -6.3667808 0.4908178 -0.8524456 11.749068 -1.9182696 36.295013 13.529627 -5.2881246 17.575832 2.0161693 25.701597 -0.91294897 -5.597375 14.928493 -5.9811797 -3.6644192 6.594763 -13.238442 1.7635918 10.16662 -8.8367815 -0.2083891 6.2198763 5.1726003 -0.78801584 -12.993693 1.1872174 8.2615 -16.03437 8.267881 -0.054139696 -9.641786 -28.036339 20.1448 -3.005236 4.892149 -16.09422 -12.785717 -7.9348917 4.959809 8.80762 -3.7866082 16.671856 5.85739 14.778406 -5.954129 -1.5918858 0.3254259 0.18762758 4.470831 -3.6309907 -9.243558 14.410991 4.925241 0.6902965 -5.2442803 16.158705 0.4769225 -22.829208 -1.5689068 13.894736 7.6740904 -0.004744187 1.4075761 4.1595798 9.2627325 -12.861071 9.959018 5.8080845 -2.9370635 25.837528 -15.289562 -7.58217 7.610073 18.062904 13.621105 18.271032 5.775972 -21.723135 -6.3530173 10.201495 -35.73404 27.638435 14.14624 -20.053623 14.363432 1.4246025 5.647047 -19.351294 26.634447 35.730595 8.280466 10.145823 -4.890328 27.195913 22.23959 -14.775994 0.7890047 6.9188395 8.10031 38.32697 -14.16691 -12.848457 29.033745 -22.357454 4.8762655 16.55005 7.8226943 -16.419937 5.766196 -1.2484196 11.933107 31.218235 18.212734 34.494358 -6.959019 -31.444683 1.900321 -14.863673 -2.37836 11.991705 -4.803465 46.93437 13.439725 -18.171741 2.565791 14.778599 19.578304 13.268194 -5.933753 -4.7256565 0.6309291 23.767027 20.613857 -6.6396556 -5.733103 -17.117622 4.5384398 -16.747833 -0.03284871 3.3547287 -5.6652765 5.4309382 -13.668621 6.0658073 -0.73517627 12.260273 11.763944 2.6064873 11.15883 -0.20274222 12.952496 1.7038746 3.0976126 4.962071 4.449797 -1.1543496 -2.51338 9.938338 22.981031 8.715513 -3.4693084 -5.117046 1.1815393 -1.8201691 14.330341 2.1960013 -5.1378384 -12.824367 -9.021262 -9.541764 13.951754 -5.1062098 0.7118766 9.778607 -10.99449 -3.8937004 -0.759135 -1.3519663 15.961463 -8.666742 -16.288174 -17.298615 4.26083 6.918905 8.518853 -0.39246815 4.4904494 4.1272316 2.0854542 -3.4354258 2.1105046 21.13362 -0.6236085 -22.9969 -8.974281 -4.313696 -3.0540855 -0.34070438 -4.8403053 15.319604 3.8544621 1.4548944 -12.007102 -4.827706 -1.4961332 5.974929 5.520484 -9.292273 9.683023 11.785462 13.836288 0.35869053 -27.566236 -11.325742 5.2901773 -11.214662 -10.631451 4.852499 -2.9214091 5.5028944 -7.7992887 12.175635 8.018138 16.777813 -3.3222442 -0.15333763 2.250179 2.5327556 0.9515692 26.642693 24.809475 -2.225969 -12.568496 12.314576 10.37464 1.9903655 -6.40758 1.4607015 -1.1126941 18.524094 -14.717501 -9.768578 -6.965555 20.978422 6.3691387 8.702451 -8.912612 29.64812 -2.7639697 9.245367 -25.036617 -4.2096667 -6.6650076 14.51318 7.1915708	Beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-O[CH2]3NH3(+) is a glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is replaced by a 3-azaniumylpropyl group. It is a glycoside and a primary ammonium ion. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
90658161	7.1300693 19.57475 5.9533496 -6.3502026 5.4019613 -23.702051 -3.7027397 15.841852 5.030895 13.973196 17.186434 -12.377898 -1.5047553 8.043737 5.881191 -10.749666 5.992708 -0.90219283 -30.311651 12.077717 -20.780985 -18.084604 -18.996155 -14.6947365 -17.11224 7.0863504 4.5422406 16.926754 -7.710202 -14.936087 -2.0608928 -2.8011212 2.2302954 15.052046 19.186012 8.747433 4.551397 17.75114 0.071882024 5.346452 -13.578187 -0.6067233 -3.3853993 -7.499471 -16.42326 2.3652258 9.428459 -1.3173912 -4.904136 6.442342 22.473866 -1.5845022 13.712687 9.688198 18.296137 -4.5428643 2.0999796 -2.4252112 -9.661978 -11.199033 6.005283 -10.522426 8.456019 11.702003 -4.198115 -0.057280876 8.231838 2.2588847 5.5864773 0.47100437 1.2651834 8.22665 -18.772175 6.510116 -2.152653 2.1264348 -18.722559 6.442487 5.7959003 6.356435 -8.34246 -11.760704 -1.2802435 6.648262 2.4527829 -2.6541734 11.8253565 8.320437 13.828298 -7.790479 -4.5499215 -0.28895167 6.008926 3.4991603 -8.680194 0.46251437 14.861052 -2.3743186 4.725408 2.1519148 9.615192 7.9921174 -10.27322 -1.8967185 -2.9250958 -4.2684746 0.54510874 -2.6644251 8.026886 20.418041 -18.49936 -5.9353004 -12.0599165 -2.2559829 14.87823 0.6723955 -2.5703404 -0.1520565 13.244232 12.235531 18.508152 -3.2781785 -23.773571 -1.1952854 11.5948305 -22.695269 28.194159 15.131973 -2.1998088 19.495453 12.331013 0.30809218 -17.025782 17.720724 23.13098 2.1576154 8.180186 -1.2159679 25.649483 15.358516 0.5086066 -6.418518 4.0699096 16.913017 25.85479 -20.766315 -3.716544 25.661345 -21.006483 2.0596988 14.867876 1.5250537 -22.330627 0.17904642 -4.4412165 4.4847775 17.418076 18.732742 21.288952 -10.492011 -13.390847 3.9280326 -19.242336 -10.406528 8.854461 -12.503586 25.614714 11.331779 -18.424625 -1.8214608 6.3079176 11.970106 11.011474 -7.496955 1.6696132 -7.147097 22.512604 9.263179 2.1230376 -5.3700614 2.1289265 -0.9467059 -7.195429 -3.1866877 10.686742 -0.45596367 -3.4246063 -3.0143642 3.2228525 -1.379218 14.877678 12.379666 3.1779497 -2.886179 -8.057697 5.0261054 3.2186089 -3.636731 -3.2392862 -1.8660426 -9.824664 -11.284588 11.206853 17.132278 2.8041615 4.9215894 3.1666865 -2.3747783 13.706005 13.125653 2.7874944 3.2198863 0.39993888 3.408802 -0.4959849 9.660796 -3.5552495 6.763012 12.642301 -0.008093163 -2.4286919 -7.5666394 -9.050969 6.9843216 -14.923754 -10.153723 -3.5050514 -0.43066248 0.3633151 -2.5122108 -1.8087718 12.602421 -5.342884 -6.305066 2.0717232 1.4407506 17.543869 -6.0063925 -1.713265 -4.873186 7.428765 0.085493684 -1.5855176 -7.551845 12.40838 -1.4364194 2.446856 -5.151963 -3.4746768 -0.79393065 13.997138 7.923614 6.307895 0.2549212 -2.4640644 7.6618357 5.296132 -18.752968 -4.157391 -3.95307 -0.6794576 -8.38535 -2.7476385 -4.2651014 5.8917704 -3.819936 6.472233 4.4451046 10.157984 -5.9662075 -0.5568969 6.975605 14.269804 -0.3018664 21.980618 4.253549 0.24141648 -12.821398 0.22593546 3.3158686 1.7289926 -6.8243213 -9.664828 0.7375159 13.482005 -8.879568 -0.50847805 -7.5411735 7.917974 -4.4336157 16.484701 0.1659084 14.058165 -6.192507 3.7217379 -15.240369 -3.8901384 9.164886 6.390784 7.2039084	3-oxopropanoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopropanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxopropanoyl-CoA.
53477594	-2.1672835 11.685704 6.7542057 -1.5883193 2.9760957 -27.268356 1.1357237 0.5875967 13.919481 7.327524 -0.8309677 -9.135013 -12.187811 8.722796 6.4453163 -6.043773 7.183662 -11.184284 -32.69631 15.315138 -8.470975 -18.312445 -15.503615 -10.457687 -12.575592 6.3069763 3.484201 10.915048 0.199262 -9.262224 0.9474648 -3.3082528 4.0036035 14.045954 23.829489 -0.2262723 -8.954481 16.211939 2.9449584 2.471775 -15.443261 2.14181 -1.5979171 1.9509426 -7.3186255 -0.3941139 -1.4811188 9.479211 -1.8201715 27.695562 9.652661 -3.692819 13.521515 2.166883 19.690857 -0.7702193 -3.8856626 10.094878 -4.4630036 -4.1917953 3.2546766 -11.992791 0.9501454 9.4896345 -7.55685 -0.6104145 4.7843313 5.696416 -2.776189 -8.865228 1.3436117 7.3928742 -12.005834 5.818353 -0.256593 -8.305685 -20.475918 15.283577 -3.1857293 3.5900738 -11.297438 -9.73301 -7.468433 4.5734205 7.5936966 -2.2422385 10.775268 4.892167 10.281948 -5.4083767 -2.0160353 1.0587595 0.007487517 3.7691176 -2.1073914 -8.94829 9.925129 2.8777735 0.38195348 -2.7604666 11.966949 1.4576585 -16.53071 -0.17701882 9.797202 5.563614 1.5162768 2.7204437 2.7966728 7.39334 -8.994261 8.058381 3.295565 -2.842086 17.791986 -12.407543 -4.809417 5.2764707 13.538609 12.431911 13.267111 5.17308 -16.715923 -3.766865 6.8498197 -27.075043 21.97007 10.254637 -15.301939 10.669743 2.8790908 2.848374 -13.849634 21.761894 27.27781 6.5186634 6.628609 -2.4125092 21.233356 18.069422 -11.4102745 0.73892623 5.662384 7.1089 31.100863 -10.527783 -11.448258 23.06003 -18.648266 4.301876 13.333354 5.97737 -12.063995 3.8886497 -2.6273332 9.055361 23.307348 15.001977 27.273178 -7.6150794 -25.759918 1.6043465 -10.004084 -3.6343913 9.169034 -3.9339907 37.385414 11.274806 -14.094954 1.3675252 8.743066 14.297075 10.593865 -4.307465 -2.9240162 -0.31415802 18.34372 15.543099 -5.6159806 -4.8217263 -12.416058 2.2282953 -13.320064 -0.91131413 3.5136173 -3.1496537 3.4066265 -11.695192 5.1808114 0.060581625 10.820128 9.276495 1.8818828 7.752454 -2.1675024 10.408413 2.1078029 3.167232 4.20586 2.296601 -1.2967077 -3.290405 7.395593 18.618517 5.8912487 -2.724016 -3.7963815 1.3797767 -0.30179924 10.994051 1.2884824 -2.8667126 -9.412823 -8.008298 -4.560933 10.4905815 -5.136416 0.65170646 8.22013 -8.012818 -3.0571823 -1.0477842 -1.6080327 12.888676 -10.006606 -11.647807 -12.938792 2.1112509 4.5464506 6.028147 1.3520039 4.0195913 1.5241401 0.7827146 -3.4171438 3.0618248 18.95286 -0.91280025 -16.629757 -7.3445725 -2.6991918 -1.7311467 -0.6041571 -3.0832355 10.932978 1.8545276 3.229796 -10.06327 -3.8163419 -1.9004449 6.926723 3.1479583 -9.141471 7.0665817 9.822196 11.828129 2.5922287 -22.07629 -9.909298 2.1666715 -8.09495 -10.808688 2.5090792 -2.3454008 5.475823 -5.436314 11.317954 6.231671 13.860155 -3.351401 -1.7750916 1.7048134 4.240657 2.7923822 21.318 20.27913 -1.9658374 -10.677989 8.661182 5.5291824 1.7660804 -5.7116323 1.0691129 -1.6458842 14.439825 -10.218988 -7.034885 -5.4556637 16.70953 3.9447422 7.662756 -5.3012195 22.15481 -1.2743069 8.156581 -19.091898 -0.9869172 -4.4564786 11.090434 6.3738613	Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-O(CH2)2S(CH2)2CONH2 is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre. It is a glycoside, an aliphatic sulfide, a trisaccharide derivative and a monocarboxylic acid amide.
131708356	6.5854535 2.9737024 -2.406727 -2.801882 -4.8599877 -0.16189483 -6.332238 -1.7224064 0.5867135 7.6076765 5.2699823 -3.2278104 0.2989792 11.854656 2.4970171 1.2043222 11.068548 -2.371802 -4.659139 4.2884483 -3.7644973 -7.624584 -8.8936205 -0.53998166 -7.015067 1.3517349 -0.008104734 12.993998 0.51141155 -4.5072656 1.8281913 1.7964137 -2.407456 3.4674501 9.444179 -1.7515888 0.18698913 4.7951117 -3.1921387 -0.42930362 -4.2431216 2.7319987 12.289203 -1.2341806 0.9016308 -3.344969 1.6961615 -3.332722 -1.8715078 2.7839208 5.930966 -5.3963623 2.7816036 -0.56077033 2.665294 7.041014 -0.5070813 6.3546185 -0.7953324 1.2949113 5.500282 -5.4512033 -3.273383 10.914503 -2.0586448 -1.3548522 0.05893576 1.6229148 2.8721256 -1.9484335 -2.524706 2.0705385 -5.437974 -2.8456922 3.727479 -3.202732 -1.6977751 7.855858 4.515677 4.052273 -4.756186 -1.0436243 1.5670848 7.432827 2.3059945 -5.629967 3.955699 -5.4039054 11.764662 -3.3900492 2.1507108 0.09027676 -2.923291 3.072544 -2.7606146 3.7466807 -1.5139185 0.738677 -4.0246153 -1.9272532 3.0443983 -9.570974 -6.5347342 0.0376801 4.0317545 3.4939988 -5.739899 -7.5756717 -2.8313112 6.6873875 -4.2387114 2.9242227 1.5403222 0.47531223 5.574181 -5.6306505 0.4968302 -1.3218204 5.354488 5.957827 1.1273245 3.2119265 -0.65947235 -1.838827 6.6590343 -9.669717 7.280569 1.2905074 -2.0407026 7.137559 1.8520858 2.3149767 -11.493102 2.7949607 8.024601 3.4349961 2.6500072 3.0728714 8.4972 5.9634905 -4.8390884 -0.84844357 -0.31927204 4.3056736 -1.42664 -6.987883 -3.588489 3.191622 -4.8031015 0.47311395 -6.665233 -0.8470631 -5.582205 3.7006168 5.452713 -2.72182 2.8526049 5.286088 4.872406 -3.2772086 -4.526066 1.7223401 -4.438514 -3.6901996 -8.922222 -0.20965116 4.392537 2.4411857 -3.5577538 -1.6368265 -0.54796785 3.3410585 -0.15534623 2.0943778 -2.7901247 -2.494088 -1.5460911 6.1799445 -0.47692648 2.2526872 -1.1178318 4.636518 -4.1447306 -0.61307824 4.656684 -1.7548062 -6.01304 2.100152 1.0243564 1.8507917 6.153495 4.2313786 3.4875767 -5.4462256 2.1864972 -0.28025267 5.226068 -1.7979739 2.72625 3.7907674 2.4762368 0.9584876 4.184065 6.1625023 1.8347919 2.5671177 4.1698837 -1.0578732 1.8321141 5.0545177 1.132257 -0.92136204 -4.018454 -4.6413593 1.8526796 1.8518937 0.45614424 -3.2604518 0.6797321 1.6128289 4.4545 -1.5003927 -3.3797858 -0.1940254 -0.96950066 -5.68607 -1.5798235 1.2122241 0.3702136 4.335051 -0.9563691 -0.7188061 5.4514136 -4.9563813 3.412157 4.3199534 0.9867912 0.00082473457 -0.7205036 -7.676892 -3.247641 -0.23922968 -4.051708 0.7023935 -6.262139 -2.2063577 -0.22336975 4.6602187 -2.6526468 -5.201618 0.39809293 2.484137 0.47825623 2.060648 0.9635917 5.845969 4.613966 -3.7111623 2.5789106 -0.613925 -7.47811 1.9195203 -5.6848774 -2.5136483 -6.8174906 -3.3260715 1.0291134 -1.4243467 3.1734545 -0.84635985 -2.6735075 -0.18849856 -2.7408378 6.6935277 3.1687896 -6.225416 -2.1034212 0.9972314 -3.1052182 -4.8258915 -10.603104 -2.4192786 -2.8970556 1.5606403 -1.3094913 -6.9632826 -8.517075 -1.1056672 5.548653 3.1425848 1.9348269 -1.0372242 9.166296 3.1485724 -4.3909535 -10.517348 1.2247016 -2.242648 -0.3673256 5.610066	Rhizathalene A is a carbotricyclic compound and diterpene that is 1',2',3',3a',5',6',7',7a'-octahydrospiro[cyclohex-3-ene-1,4'-indene] which is substituted by methyl groups at the 4, 5', and 7a' positions, and by an isopropenyl group at the 3' position. It is produced in the stele of Arabidopsis roots and contributes to the direct defense against root herbivores. It is a diterpene, a spiro compound and a carbotricyclic compound.
49803603	0.23081714 2.572098 -2.1762667 -3.3889697 0.9419309 -3.8559556 -3.744515 1.46765 -0.40851885 -1.1924307 6.6700115 -6.1488924 0.36115596 3.3705337 2.0157123 0.47911382 5.2913713 1.2977746 -10.876877 2.265175 -3.4487016 -6.743126 2.6688185 -5.57286 1.7066072 0.3673318 0.62427044 8.092257 -1.5731448 -2.6716049 -1.0368618 -4.3773527 4.551005 5.7908144 2.1342092 5.3493204 0.18753432 3.313225 1.4575266 1.7459852 -2.3842256 -4.193136 -0.9716159 -7.124691 -1.9376223 -0.32608867 3.62789 -3.5881474 1.5322263 5.364546 3.7601562 2.2034402 5.049699 5.2779913 0.6867197 2.717526 -5.199626 -2.6311672 -3.086637 -2.5465958 -1.3163035 -3.9939547 0.7979168 4.6763287 0.4137127 -0.19723642 2.2092264 3.162433 -1.0566198 5.0700836 3.0420487 -0.60742843 -2.0658374 -0.16411161 -2.307607 -2.7747123 -2.0404897 5.5929646 7.3620324 5.7107196 -1.1514825 -4.3214974 -1.8737161 1.8898654 0.45179963 -1.5417466 -1.1995153 0.4247343 8.530629 -2.1151958 0.4396827 -0.5642593 0.80325866 1.5092002 0.19817235 3.487138 0.20247905 2.0295298 -2.562788 1.3427824 4.6583476 -3.4259932 -7.7077713 -1.8931865 0.0061921477 1.4400318 -0.66252404 0.21049923 0.78700763 0.1445739 -3.1685705 -0.9756032 -3.1396692 -1.2161399 2.1841152 -1.8625926 0.57577854 0.88617206 1.2614368 5.8089995 4.652165 -1.7487471 -4.59385 -2.3237116 3.9208555 -4.189108 5.251766 3.0499816 -2.3543253 2.5460882 4.372012 -1.9220707 -7.923595 4.253877 7.6188517 2.5420787 0.2716103 -1.2438965 7.2948027 4.400025 -2.116249 -2.252067 -2.0821886 3.2042205 6.035014 -8.527761 -3.545218 4.083557 -5.840649 -0.67691123 4.14373 -0.42775702 -10.405357 1.7421032 -1.9391253 1.6521578 7.4912696 2.6900973 0.4756558 -3.3793206 -4.761324 1.3499932 -3.0119565 -3.7806656 5.0284014 -4.7159657 10.464086 5.563089 -4.028504 -1.7084235 -0.9531503 3.9252481 4.6848593 -2.0676994 -0.22758146 -0.6495967 5.004099 -0.009978181 -4.7119823 -1.7487161 2.8761244 -0.87835896 -5.8494806 -2.0785904 5.07852 -0.79151654 -5.3312635 3.2009165 0.43791416 3.2195356 4.1084642 4.940372 0.03554592 0.014865547 -5.1136775 -0.35586822 2.6776624 -2.4130425 0.08415243 -1.1878453 0.2789332 -6.472255 3.5442924 2.779222 -0.36393464 -2.5632453 -0.045053013 -0.41260195 3.0891025 0.8444015 -4.375728 4.2883444 2.3175845 -2.3152735 2.859672 -1.1401048 -3.1083593 -0.4360598 0.9665469 -1.4148983 1.3587967 -1.4494721 -3.7356503 2.7373803 -6.258202 -0.13363408 2.0242915 -5.0461445 0.45423913 -1.8682721 4.8770385 3.5358667 -0.780766 -0.6556082 -1.1500036 1.6307545 2.6425226 -0.7756022 -1.9790845 0.6703767 -0.6637806 -4.652408 -1.0227427 1.1756593 1.6819372 -0.4921687 3.4456816 0.62781876 -2.0968654 2.0938215 1.52941 2.8520284 0.877468 -0.6377272 -2.3707964 -3.4654398 3.9908063 -3.884926 1.4669195 -3.5179462 1.2009773 -4.735731 -1.5504998 0.53056484 -1.5298998 0.5026846 0.8822969 0.7201916 3.3515356 1.0727087 3.2940683 -3.355088 2.105071 7.9668922 4.2938776 -0.65409666 1.5254357 3.4049535 0.66194403 -1.5193293 -7.888859 -2.6206532 -3.6933339 1.9225198 4.3254504 -0.84940267 2.744487 -1.1349537 3.2589262 -0.47281396 3.435399 2.541873 3.5411186 -2.3724217 2.789336 -4.0489845 4.029856 1.3850753 1.8990104 1.8908236	(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by chlorines while the third has been replaced by a hexanoyl group. It is the immediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1). DIF-1 is released by developing Dictyostelium amoebae, inducing them to differentiate into stalk cells. It has a role as a eukaryotic metabolite. It is an aromatic ketone, a benzenetriol and a dichlorobenzene. It is a conjugate acid of a (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-).
23684984	0.386307 5.124579 -0.45845604 -7.4294863 2.1139731 -7.060419 -5.714873 5.039058 -7.8282065 2.6713634 8.728247 -8.934207 0.93542606 -1.8906132 -0.3248343 -4.772755 1.2779576 0.95869625 -11.686399 3.49237 -9.591346 -6.302682 -0.024440423 -12.285276 -0.71468544 5.6106257 1.1709247 8.1617365 -2.4595869 -9.690645 -1.9953384 -7.294722 2.3182213 10.231121 3.2859292 7.6158404 -0.83326447 9.934946 0.79711396 7.5500836 -4.6439157 -6.6170597 -0.40717465 -5.2641253 -7.5966496 0.36275196 3.246906 -2.950896 -2.573158 6.4974623 8.620804 2.0778735 7.7416377 8.218176 5.7564726 -1.3902951 1.0710622 -4.375634 -4.160166 -1.7442187 -1.0125257 -4.5770655 4.0773983 9.075083 -0.14558654 4.137473 2.4995828 0.28975254 0.83957905 1.1722354 1.250382 2.830313 -6.9872055 1.736815 -5.5147657 -0.7130878 -1.3092494 2.9916084 7.350132 5.4562025 -3.7681634 -5.038069 -2.0118632 4.055246 2.315633 -2.4471378 1.3832632 5.433321 9.770069 -0.41726804 1.0909585 2.9433546 -0.14619249 3.0894608 -1.1073256 2.9537067 0.64016044 -0.07919824 -0.65086657 3.5801105 3.7331595 0.41988707 -7.4435773 -3.3962007 -4.1635833 2.18158 0.11379644 -0.97479737 0.5873617 8.457065 -6.64458 -2.21832 -9.116271 -3.0220685 2.0949225 -2.13793 2.721558 6.14496 1.1938393 8.3209 9.269023 -3.0783217 -5.9209175 -2.7105587 5.4693704 -10.411304 9.805756 9.602941 1.5847511 5.1435933 12.176195 -4.444131 -10.696828 9.033438 7.956394 1.5506023 0.8443419 -2.3640192 12.280947 1.0028821 -4.447535 -0.89138436 0.25778598 4.021201 9.335867 -14.079583 -2.9902594 7.4604206 -7.8674355 1.7452645 4.692212 -2.6673372 -9.84343 2.3981729 -1.7770447 -1.8629804 9.262232 2.5297272 6.679972 -4.453549 -8.950455 0.58276045 -7.307325 -7.0730796 6.131928 -5.812853 12.308408 8.97717 -8.320064 3.2481377 0.8087865 5.3511424 4.0878744 1.6360629 1.4473836 -4.9174485 11.537282 4.7844105 -11.984709 -10.459969 7.227658 1.4399486 -7.2491856 2.4025393 7.518538 3.0797622 -7.5434585 5.5890822 1.8961079 5.7767196 8.86503 8.62807 -1.9752626 -0.85517704 -5.0011992 -1.6145922 4.688823 2.7906995 1.0058162 -0.94260144 -3.2221289 -8.433959 3.6648116 5.551616 -0.2681651 -3.6897311 2.2911713 2.5547547 3.4219344 3.3604963 -6.3630667 5.28635 7.3463078 -4.7782135 6.6673026 0.40426758 -9.107118 -1.9986708 2.6495454 -0.68327796 1.2188618 -1.6470284 -8.491592 3.340246 -13.325645 0.60010993 1.6745766 -3.5260575 -3.1587899 0.7028542 3.4686973 5.430542 -4.8503675 -3.4698858 1.8500335 4.2683754 6.1311293 -0.69210577 -2.6778383 4.632366 2.0530827 -3.1432884 0.0007322803 0.5022613 0.044815972 -2.4457572 6.276333 1.3424034 -8.37831 4.056044 7.662059 3.2588317 2.1430073 2.0857787 -4.493472 -3.7061932 8.62465 -3.769047 -0.13948986 -6.8537664 4.549767 -3.960292 -1.716914 -0.13884617 0.2157184 1.8541665 0.34305805 -1.4994993 8.1482525 0.48984295 -0.95596933 -4.3338184 6.543022 8.730204 9.704775 -1.5104842 -1.1752943 2.7046227 0.549598 -2.190492 -10.661218 -4.1631536 -3.8789787 2.350856 7.5639224 3.3909287 5.5161667 -2.950883 4.3825803 -0.08016923 10.346945 4.2088227 6.6127095 -5.7048626 3.980416 -8.087455 4.841974 3.92288 5.6577706 4.3825884	(S)-lorglumide sodium is an organic sodium salt obtained by formal condensation of N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-L-alpha-glutamine with one equivalent of sodium hydroxide. The racemate is lorglumide sodium, a CCK antagonist. It contains a (S)-lorglumide(1-). It is an enantiomer of a (R)-lorglumide sodium.
24621	1.161166 1.626451 0.17030615 0.1287517 -1.8018425 -1.4730556 0.0069027543 0.7570352 0.08910207 1.7950878 2.9288244 -1.567253 -0.04684274 0.3009518 -0.028326653 -2.0167654 -0.22800937 -0.339774 -1.4980927 0.58722633 -2.2924771 -0.9353361 -2.177913 0.8907212 -1.459323 0.23485857 -0.73436594 -0.51742125 -0.8722383 -1.0560346 -1.4211342 -1.1504859 0.4941131 1.3730794 0.99382174 0.7029104 -0.35902858 -0.013124712 0.5294535 2.0937927 -1.1243618 -1.5622921 -0.37514535 -0.02524166 0.04004797 1.7964907 1.6323068 -1.4686346 -3.3086615 -2.006956 3.0169249 -0.5825726 1.4251198 2.1539214 1.6323935 1.521062 -0.119193345 0.085544765 -1.5655434 0.122678295 2.8332343 -0.61060214 -0.44848204 -0.8964256 -0.41466564 0.7174195 1.4234277 1.6040237 -0.60698414 -0.11443904 1.1503268 -1.0125569 -2.0517075 -1.0968492 -0.16686264 -1.6363046 -0.042285822 -1.0396593 2.0381453 0.8667444 -0.27161512 -2.3140383 -1.4515045 0.8796791 -0.63356537 -1.0496664 0.34850222 2.20585 0.41145453 1.187595 -0.038544487 0.25759956 -1.0899433 0.2283774 -2.2094998 1.5307122 2.8590326 -0.7557165 -0.20416065 0.33799434 1.368652 -0.38754267 -1.8386687 0.45431462 -0.5012606 -0.96279985 0.18355095 0.38057733 1.2007579 0.9341793 -1.9513637 0.5195235 1.2016901 0.310323 1.2225962 1.8258808 -0.67670685 -3.0315168 0.94108623 0.06928517 1.8382499 -1.4412482 -2.2023563 -1.1504256 -0.15534031 0.04469423 1.2277927 0.13574004 0.7246747 0.92133176 -0.30652684 -0.022586627 -0.7020809 -0.2720246 0.85836625 -0.117586166 3.3093197 -0.25522766 1.76701 0.04929161 0.43284386 -0.45118204 0.44638863 0.9765673 1.429985 -0.066114485 -0.89505357 2.2356796 1.1673386 -1.219622 -0.17272818 -0.20765239 -1.6754036 -1.3273399 0.9630854 0.3891369 1.41666 -0.016541645 -0.36266983 1.4698279 0.32912424 0.64532167 -2.1584103 0.7028559 1.164022 -1.9186457 1.5815669 0.5798627 -1.7859647 -0.3944512 1.1103463 0.2599907 0.3371175 -0.6817625 0.6593939 -0.19813323 2.0768094 1.6557348 1.7911345 -0.13007402 -0.71168 0.95623666 -0.49467254 -1.1426142 -0.918168 -0.2813806 -1.4352713 1.1941688 2.2313454 -0.19915913 1.5646287 2.4095497 0.6493384 0.55141777 -2.1844323 0.85998034 1.845691 -0.8446526 -0.03282497 -0.39763612 -1.9681237 -1.2787185 1.699587 3.0799131 -0.3307133 0.074568346 1.0396715 0.032289654 1.9129351 1.6930847 -1.0943601 1.3612335 0.17948347 0.8867613 1.1512501 -1.2601337 -0.78769934 -0.13789658 0.71111274 0.818288 0.49898395 -2.1350648 -0.5127034 1.4137937 -0.836304 -2.1974819 1.3122122 -1.5199598 0.3857941 -0.5959142 -0.20042065 1.6393813 0.59813714 1.0467639 1.3950236 -0.07659921 0.12425237 -0.7353817 1.0749424 -0.42058307 1.162416 -1.3247389 -1.601794 0.2561306 -0.026120469 -0.9168427 1.7388656 1.0203588 -0.93500096 0.19193804 0.68672323 0.8846986 0.70170426 1.6412786 -0.11135145 0.36154768 -0.037615687 -0.6740849 1.1622666 -0.3480607 1.2741795 0.0028873682 0.04920277 0.45002407 -0.026478752 -1.0848312 0.2515027 0.9719824 1.8988174 0.3750683 1.157142 1.3281503 1.4271381 1.8426181 1.1373708 -0.27876455 2.5488844 0.27753544 -0.6675571 -0.010659263 0.1308018 -1.3042324 -2.3710346 -0.06962077 3.0321972 -1.6460807 -0.969681 0.2996209 0.19571814 1.0799351 3.745873 -0.8414965 1.2156402 -1.7512715 0.053961553 -0.94885063 -1.3612037 1.315492 2.4423358 -0.8454186	Molybdate is a divalent inorganic anion obtained by removal of both protons from molybdic acid It has a role as an Escherichia coli metabolite. It is a divalent inorganic anion and a molybdenum oxoanion. It is a conjugate base of a hydrogenmolybdate.
10256	-1.6434089 3.9201884 -1.4517817 0.3427464 1.0409906 -4.168194 -3.5906687 1.6142194 -2.9834404 1.1321533 3.0092392 -1.9765505 1.9412572 4.9982667 2.7295306 -1.0958022 2.7243044 1.8706071 -5.1673627 3.1345098 -2.3746817 -0.7230698 0.05475007 -2.5908864 -1.0564046 -1.3875841 -0.22834018 4.165088 -1.7760417 -2.0922253 -2.1877778 -1.0482746 1.7002859 0.38485464 1.6101995 3.5404756 2.673825 1.6648351 -0.59232795 1.0884091 -0.33540273 0.106529504 0.6592713 -1.5554717 -0.9306172 -0.31542328 4.623683 -1.5902703 -0.0679453 0.52209085 3.1111972 0.264149 2.3197138 1.0237628 -1.7596173 -1.9141531 -2.7476633 -3.4705057 -2.95542 -0.005500287 -1.5612153 1.3891137 -0.32588965 0.5966064 -1.7974944 2.5429866 -2.1081681 0.4697357 0.036623523 -1.1114106 0.17832714 2.454416 -0.72991365 -0.26104414 -0.8450117 0.016828388 -3.1246233 2.79907 2.8622744 5.5791845 1.9043262 -0.9594187 1.2477553 0.8842943 -2.6692677 -0.32538733 1.2677573 -2.2773783 1.9744921 -0.8981436 -1.1830827 -1.6816859 -0.1370379 0.4923405 0.0236267 0.51408494 -0.9943153 -0.21333838 -4.735384 -0.913892 -1.9827064 -1.795906 -2.8953419 -1.9591523 1.93608 -0.2641874 1.7261217 -3.1672485 1.1340375 0.25322384 -0.42175597 -3.8394911 -3.0491064 -1.5199213 3.3957024 -2.7118738 2.8823464 1.3780506 0.81560194 4.071012 1.4824841 -0.62132585 -2.9517186 -0.2902821 4.7768135 -4.440155 2.7156186 2.3344245 0.8030522 0.9901724 4.0232797 -0.8815524 -4.2792487 0.6902276 3.4626732 1.8726319 -1.2317402 -5.7169137 0.31447893 5.0234675 -1.6268771 0.10170696 0.3237341 3.1967883 5.6364517 -2.5419855 -0.35286325 0.5839872 -3.650082 1.2809538 4.9079757 -1.5114931 -8.005808 0.113543466 -0.14077938 -0.876779 1.8782704 -1.3671076 1.2795931 -4.7392693 -0.24396217 2.3680265 -1.154885 -2.4486287 3.2672849 -2.2799745 3.3726594 1.6972919 -0.7781934 -2.2683003 -2.0077353 -0.053954497 2.9230661 -1.646735 2.0635202 -1.5722566 0.73382044 -0.9267878 -1.76334 -0.9688005 5.575059 -1.2393227 -2.059837 -1.4276848 2.7537944 -1.8445518 -4.571302 1.5929339 -1.486867 -1.0902495 5.5177264 -0.71921355 0.18097335 -1.0178064 -3.0261981 0.49603078 2.801976 -1.0721626 -1.1300274 -0.92001885 1.1475998 -6.1785307 1.8143208 0.16423951 0.17596382 2.1886578 1.0357091 -0.8958204 4.4305267 2.1778848 -0.80390483 5.278474 1.3872608 -0.5478954 3.752851 -0.7803787 -0.50921476 1.04832 -1.4577986 -2.333018 0.5976287 -2.9988399 -2.8254638 -2.2265713 -3.468121 0.7170277 2.3799229 -2.3082988 1.6160247 -2.0034542 0.07222478 3.6166413 2.3595324 -0.51467746 -1.1198554 -1.385711 -1.3087937 -0.7050721 0.579587 -0.2869889 0.4462069 -3.5389433 -1.8033549 -0.7527751 0.16481571 -1.1801534 0.5368047 1.4443098 -1.8809494 3.1199973 1.1240005 3.488046 1.823295 -0.71003264 -3.2573252 -0.70267224 2.6436625 -4.05804 1.2563905 -2.7317169 -0.3924698 -1.6655813 -4.049727 0.10615012 -4.850836 -0.015962146 0.63316697 0.8500227 0.8820357 2.1219065 1.2882342 -1.089986 0.43561992 5.2055063 4.580162 -2.154332 3.5006196 3.3072813 0.019976532 -1.7632614 -4.163407 -3.9561172 -4.2914963 4.062615 1.739086 -2.784067 2.490179 -0.11201437 2.850718 -0.50660217 0.8483548 1.2995505 3.413987 -1.1585556 1.1845459 0.25199318 0.009027559 0.55667907 0.9383055 1.3826876	Indole-3-carbaldehyde is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a plant metabolite, a human xenobiotic metabolite, a bacterial metabolite and a marine metabolite. It is a heteroarenecarbaldehyde, an indole alkaloid and a member of indoles.
70678815	1.7973804 5.822796 2.9496374 -2.4561882 1.7425437 -4.7430367 -0.5704705 3.3226182 0.997373 2.5223975 4.882547 -2.4620755 -1.5203309 0.17248729 0.07624617 -1.8539948 -0.87794745 0.86207163 -5.9637294 2.3886838 -5.129318 -3.819278 -3.924398 -3.4839895 -3.5195758 1.779181 0.17317355 3.1612175 -2.4543638 -2.932968 -0.08846764 -2.8888755 -2.1104589 2.5486329 5.1626964 2.321125 -0.17604451 5.6123576 -1.2236549 -0.33104497 -2.6384702 -2.2988913 -1.7729716 -2.9724364 -3.753128 1.284489 2.053297 1.4419575 -1.125859 2.7628078 5.7574024 -0.2883233 3.6623726 1.1947697 3.5874593 -3.168199 0.96435946 0.15892646 -3.1583512 -2.8482933 1.242048 -3.7056272 3.540081 3.9740942 0.58302534 0.21705458 2.2025194 -2.2799485 2.4803522 0.4220957 -0.043938443 2.7700732 -3.0742745 1.3643613 -1.6082054 1.3219088 -3.8607583 2.8896875 0.5886281 2.3652232 -2.6015573 -2.2420514 0.0406754 0.1414833 -0.1303951 -1.2498548 5.338932 4.217264 5.915163 0.17005187 -0.52544594 0.8846926 0.82496345 -1.2093823 -2.797464 1.1157593 2.875872 -0.52339697 1.9984024 0.8058071 3.7961457 3.0685387 -2.9982772 -2.168791 -2.0089989 -1.3096082 0.60213387 -0.5966915 1.9221052 3.7256575 -3.6265962 -2.271862 -3.0250998 0.66574144 5.1382346 0.7091752 -2.3852317 -0.9484749 2.7846558 1.6239479 5.4382524 1.0195979 -7.4577413 -0.2690541 1.8249642 -6.196758 5.8185225 5.256755 -0.30912054 3.7962224 3.3612177 0.15282309 -3.2700913 3.4030771 4.789422 0.14638717 2.488297 0.68368524 7.7150774 1.5302602 -1.968474 -0.8134316 -0.028411359 3.346534 6.98664 -5.3651776 1.092689 7.690301 -4.5317717 1.8965993 3.3339205 2.4683497 -5.4448166 -1.0493033 -0.36120787 2.5823145 4.947293 6.2488174 6.1248937 -1.0484861 -4.1243415 0.3321288 -4.1779623 -2.2473423 4.0223837 -2.4718907 5.5508485 1.1800985 -5.233427 3.607718 3.7377234 5.1533093 1.6392876 -2.9226403 -1.5647986 -1.755085 7.61015 3.5969856 0.07960558 -4.7880383 -0.7406251 0.9966383 -2.6803486 -0.3705802 1.648932 0.4451808 1.4289175 0.37806818 2.5274744 1.6605076 2.3354506 6.7911434 -1.0409496 0.349906 -2.533328 1.2471449 0.8833622 1.0280728 -0.763535 0.51760536 -4.5407696 -1.1796563 3.0219934 4.3458285 2.3738415 -0.09995495 -0.9750862 0.07344567 1.0126057 3.8061643 -0.61183506 -1.546794 -1.1177276 -1.7313126 -3.3126552 1.0018625 -1.6610643 1.5489948 5.979261 -1.1968477 -1.3479477 0.7774469 -0.5726985 2.7733808 -5.245829 -2.8304963 -2.42055 0.7166512 -1.247449 1.4807734 -0.23880553 3.127687 -1.2464815 -1.3629342 1.5954287 -1.533836 5.3803573 -0.43004802 -2.4392488 -0.118825704 2.489013 0.36227027 1.5117496 -3.6722693 5.6570187 -0.0026226789 -2.0654273 -0.060078792 -0.3217711 2.552832 2.2186797 1.2672293 1.7784863 0.3537294 0.8116754 -0.7148389 0.8691522 -6.478891 -0.7707705 0.28201124 1.5155555 -1.429527 1.7556062 -2.1621344 4.505719 -1.1617148 0.81627464 -0.31047812 3.2067823 -2.3187299 -0.47518775 2.1379926 1.2215184 -3.1295776 6.3564177 5.0716195 -0.036407024 -6.0850806 0.9813864 1.2755015 2.2235975 -2.469921 -3.7948856 -1.0911653 5.622164 -2.6514974 0.120946795 -0.849797 2.8513837 -0.20376539 3.400938 -0.23627798 3.665103 -3.4946125 2.4178798 -4.277628 -3.567214 0.87317055 2.5509205 3.0330217	2-ammonioethyl (2R)-2,3-dihydroxypropyl phosphate zwitterion is major species at pH 7.3. It is a member of sn-glycerol 3-phosphates, a sn-glycerophosphodiester(1-) and a zwitterion. It is an enantiomer of a sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a sn-glycero-3-phosphoethanolamine.
50908216	6.06575 3.6805634 -0.7104156 -2.9902236 -5.2938 -2.8930242 -3.5340652 -1.7763441 2.6607945 8.322685 9.41548 -7.5751247 -3.4145195 10.27265 2.545538 -0.33380973 14.455099 -3.626803 -8.506979 4.0945115 -3.6451867 -11.45317 -7.6130314 0.81012505 -9.284262 2.379109 0.0041368306 15.954302 0.1866428 -7.06497 2.5119698 3.9143658 -2.2140045 5.9286714 11.02979 -0.99005085 -1.1887033 4.9254947 -4.7341523 0.027829863 -6.7587824 4.776809 14.195738 -3.4337924 -2.561577 -1.1181616 1.5336262 -1.2229133 -1.705372 4.3707614 5.8464565 -6.17773 4.5774555 -0.22705194 2.8075662 10.220114 -0.165331 8.440178 -1.6638857 -1.0230238 7.8705015 -7.582156 -2.1110268 13.33486 -5.285733 -3.0915337 3.498803 3.8410604 3.383106 -4.4729395 -7.358077 1.3980787 -8.907446 -1.3302733 5.2242155 -5.750539 -0.42820424 9.614564 4.1311765 3.6010118 -3.7041059 -1.8101776 -2.2286708 8.64197 3.2949078 -6.8756094 4.369657 -5.5535874 10.929615 -3.0798836 5.34243 -2.2442362 -4.44844 3.3959959 -1.646316 5.508288 -0.061847597 3.7145545 -5.2652917 -3.807617 2.4567 -11.085307 -7.133672 2.1767316 6.0629945 6.46855 -8.746334 -9.70966 -5.3841662 10.105302 -8.897403 5.8870893 4.788286 -0.58969086 7.191797 -7.230174 -0.22168827 -1.3091655 5.778253 9.248485 2.5545104 4.793497 -2.8293493 -2.5919404 8.946694 -12.252841 10.511585 3.117557 -4.2189293 8.722018 1.6473001 1.6231952 -10.81976 3.2169738 8.475632 4.5585256 5.0161824 3.6803424 11.0427265 7.7051506 -7.443911 -0.27341825 1.1584127 5.0340586 0.98616374 -7.63963 -7.1806984 5.9081697 -4.755945 -0.8846041 -6.4708295 -2.2021623 -6.172333 3.4379945 7.200175 -2.3913126 4.581158 4.693229 8.965733 -4.7311325 -6.250689 2.552178 -6.3579226 -4.3733044 -14.674632 -0.33141464 10.177743 2.3975377 -6.6989446 -4.123999 1.0108314 6.216659 0.69210964 1.9261527 -3.806062 -4.343439 -2.0289466 8.973699 -2.4093373 1.9904807 -4.6885457 5.768609 -7.739708 0.2890479 5.710647 0.45970237 -5.57158 1.2726803 2.8597112 2.409572 8.32345 5.549341 5.511515 -7.8607187 5.523965 1.1153272 7.7509174 -1.1410308 2.1804185 4.324635 3.4373362 3.6861129 4.9879985 9.359997 4.024329 4.8534913 6.245578 0.5661686 2.404559 7.0223207 0.13750605 -1.3056622 -7.381635 -8.113305 3.4282632 2.3096173 0.4432752 -3.5833256 0.8341959 3.1590078 6.437171 -4.404984 -5.782887 -0.82467604 1.9684081 -8.61648 -3.4527156 2.4169178 -0.07335118 8.358549 -1.9690402 0.07558888 3.1941123 -3.4443798 2.042111 4.414681 3.646094 -0.10248106 -3.0104477 -10.157348 -5.479925 1.2690679 -5.492767 2.6416984 -7.787402 -2.49437 -1.4569242 7.8546233 -4.292972 -5.66349 1.4721677 0.9850073 -3.0842924 2.4203897 0.012232915 10.53712 5.5510683 -3.7040484 2.363488 0.5761922 -8.368848 2.0777402 -5.8740544 -0.35910812 -4.724795 -4.9509344 1.713516 -1.0600072 5.9626307 -3.7112365 -0.88161254 -2.5762737 -3.5678113 9.2294445 7.764653 -1.6440982 -4.106855 0.7035415 -3.0506215 -6.7374268 -11.582113 -3.0158217 1.2477998 -0.10448663 -1.9976406 -6.5550117 -13.081575 -0.28883418 10.487481 4.7267203 5.204056 -2.6832213 14.061914 3.2296035 -5.22027 -13.6427145 1.3159695 -3.2804928 2.4263303 6.4857903	Aglaiabbreviatin C is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a methyl ketone.
5463781	-0.79122317 6.573413 -1.9139005 -4.2577777 0.30422565 -7.541009 -12.631195 1.4732854 -6.1524835 2.8726797 11.300086 -8.3539505 -0.6128899 10.502567 3.6649363 -0.4939281 5.9028554 2.3908772 -9.373503 7.556535 -4.9414935 0.47170198 -1.767316 -9.637708 -1.1723351 -1.2196372 -1.7930317 14.044383 -2.8699944 -3.750478 1.6008149 -2.6714787 4.8230133 6.3887534 1.8965864 4.4274445 3.887221 4.070364 0.20224863 -2.607175 -3.913602 2.1954184 2.3849907 -5.2571273 0.38308868 -6.4605417 8.460121 -9.640093 -0.781595 2.0846093 7.9284053 -1.8327898 4.9072123 2.354609 -1.9604522 1.4431076 -4.9395785 -3.8707917 -6.2800584 -1.2458842 0.4373592 -1.2970567 -3.4572163 6.640323 -0.4326496 0.15947315 0.16881059 -0.5378858 2.0786793 2.123003 0.78676844 1.6798623 -0.8546709 1.5830401 -2.5296757 -2.1221511 -5.2852483 11.598682 8.887597 8.458538 -2.0213218 -6.9133 -0.17696844 1.3857102 1.6733308 -5.3927445 -2.306103 -3.3132358 13.333958 -3.1619294 -3.220892 -6.522259 0.7578584 2.0586565 -0.74699306 2.8821855 -1.7527057 -1.9117005 -6.0725007 0.15047178 -0.36082485 -7.0526805 -7.4122295 -5.1164904 2.991626 4.5518565 -0.6958645 -7.950027 1.691501 5.591986 -2.3971736 -3.9571342 -5.763178 -2.3930895 9.369955 -5.0351534 1.9518987 3.6886132 1.4123144 5.379949 1.8778641 -2.6159863 -2.316943 0.3236391 8.050724 -9.720238 8.56115 6.775194 -1.7301718 3.5615714 3.392457 0.11575157 -12.637614 6.7825584 7.948689 4.1841373 -1.0032581 -2.3989983 2.6631887 5.8732104 -1.7994978 -0.31029335 1.0625811 3.430287 7.852632 -8.643702 -4.107239 5.6647296 -6.19234 1.9870692 6.3452783 -3.851728 -7.4896007 2.2026129 -0.67205477 1.6634222 3.8286352 -0.22853446 4.2899904 -7.2029724 -5.6916842 -2.4444609 -5.198817 -3.4888716 5.723601 -6.0005403 12.624147 7.9601865 -5.6440434 -3.0418766 -0.39390075 -1.2869506 6.4048824 -1.6700679 3.6540942 -3.299659 3.0424647 1.5561869 -7.637734 -0.193319 7.966453 1.1904087 -6.319188 -1.4780155 5.7103043 0.5580045 -7.3746157 2.845754 -1.8985586 2.0998392 8.66563 -3.9783769 2.3817084 -1.8642759 -5.53523 -0.81403357 5.107981 -3.2196178 0.8924944 0.36269897 3.2114065 -5.7041802 1.9462277 4.3075747 2.809011 2.4562845 1.6042528 -1.4321618 4.5677104 5.126822 -2.7776628 5.279485 2.5465677 -1.0713345 7.754463 0.1618081 -1.2227836 -1.1314467 -2.829906 -0.63847876 7.9869504 -7.9583316 -9.118922 -4.671314 -6.4569716 0.8373214 5.8890657 -3.6598396 0.55595386 -2.1908822 1.4624422 7.900969 1.3185333 -3.02354 -0.14684492 3.1181402 -3.5358918 1.9409157 -1.9569421 -0.99261785 1.059759 -6.089503 -5.355219 1.1931286 -4.4924693 -3.2217598 5.511055 1.7481508 -8.108001 1.8842142 4.3159866 5.9380517 9.213618 -1.7443774 -5.9946804 -0.01057747 3.7921 -3.8322942 0.10842195 -9.0909815 -3.6452293 -3.9079952 -5.9995055 5.399653 -7.2705975 -1.8200366 -4.962405 1.2532214 1.3509616 5.3092546 -0.25865152 -4.1092043 2.2300947 6.96718 12.667285 -6.5429506 1.0377908 5.2233114 -3.6053505 -0.045646627 -12.923059 -5.012295 -7.6210165 7.217581 2.7176952 -3.1293347 4.6006556 -2.2912583 3.6497684 -2.1380906 2.802985 1.6436863 8.688058 -4.6214075 3.8152647 -5.773132 0.12890655 0.16529214 0.86742437 7.614623	(Z)-dimethomorph is an enamide resulting from the formal condensation of (2Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. The agricultural fungicide dimethomorph is a mixture of (E)- and (Z)-dimethomorph; only the Z isomer has fungicidal activity. It is an aromatic ether, a member of monochlorobenzenes, a morpholine fungicide, a tertiary carboxamide and an enamide.
441200	-1.4584711 2.8218148 -1.1084822 -0.31665742 -1.4812168 -5.431166 -0.90903556 0.37014857 3.8479 2.1830776 -0.7604996 -2.3429756 -1.733856 5.4560337 2.0236943 0.34920603 2.8769937 -1.563233 -7.692909 3.195337 -1.9069489 -6.0510545 -2.0354552 -1.2958432 -1.5395739 0.78223795 0.99618465 2.5464885 0.6793299 -1.7191108 -0.014619686 -1.2261155 1.8045928 2.9261117 4.2365913 1.173453 -0.43061596 1.9420108 -0.54739153 0.9371015 -2.9018354 0.920408 1.169395 -1.098309 -0.24688342 -0.51751006 0.8315441 0.23546112 -1.2193242 5.6130037 3.1512678 -0.88290155 3.3268757 0.23507011 3.2315452 1.2017264 -2.9491673 0.9488404 -1.1004016 -0.14509131 1.3608165 -2.413489 -1.2501879 1.3015385 -1.8013816 -0.3127962 1.435636 4.263759 -1.656754 -1.3709266 1.0091127 1.3888104 -2.393099 0.45282415 0.20707168 -3.355488 -3.7890809 3.914734 2.2544491 2.5850928 -1.2815934 -2.5633297 -0.0611395 0.5982492 0.7786763 -0.9426955 2.688037 -0.18522587 3.595364 -2.285729 0.049608387 -0.47170952 -0.011208164 0.55852777 -0.6506009 -0.042043254 2.2756786 1.8354168 -2.0066688 -1.6088846 1.9373711 -1.9824398 -5.7633452 -0.041657437 4.8582387 0.017747654 -0.22616561 0.5403517 -0.3576325 -0.38318068 -2.8021955 0.5356 1.2683654 -1.1010237 4.4822707 -2.7675564 0.43286765 0.29460225 2.9944465 3.1183305 2.9423769 -0.63023883 -4.208222 -2.479411 1.9534334 -4.148998 4.0725255 2.6853154 -3.8910942 2.506642 1.7664144 2.4194524 -3.8195856 1.7058737 7.8306117 2.704169 2.3003328 -0.95831746 4.168965 5.1093526 -2.0114229 -0.31459832 -0.374406 1.2490456 5.913069 -1.975761 -2.4668887 2.5397117 -3.7097387 0.44158 3.9595177 -0.5632638 -6.282834 1.3311504 -0.70181155 0.8291637 6.624552 1.2420503 2.5084836 -1.9325005 -3.808086 1.6129597 -1.97296 -0.18958995 1.5775645 -1.7495122 7.663534 1.3331203 -4.104742 -2.338137 1.3277011 2.9827938 3.3644922 -0.686965 -0.16251999 -0.23432276 2.4596758 2.9372346 -0.33553886 2.2053206 -1.1625762 -0.4062658 -4.7194643 -1.2441034 0.4055432 -3.0637078 -0.73906666 -0.43634483 0.5264193 -0.096530944 1.9581205 1.7130699 0.97892237 1.6734545 -0.5863442 2.0991127 1.8089428 -0.6951145 -0.16099842 0.6139344 0.163968 -3.4359922 1.2590334 3.3338232 0.9070716 0.59925497 0.49783835 -1.1410209 2.2468593 2.5305185 1.3543816 1.9787623 -1.2164795 -0.77951616 -0.9851083 1.4959736 -1.6702405 0.9965362 1.0131005 -2.9547293 -0.62975407 -2.8280666 -0.70731044 3.052331 -1.3592904 -4.0066442 -1.4488876 -0.036911495 1.1639006 -1.757052 1.8191067 1.8897597 2.3934228 0.3399765 -1.7318 -0.14320531 1.9989868 -0.2734238 -1.6966141 -2.5072887 -3.0568728 -2.1298056 -2.5084996 0.6539187 2.3200471 -0.33091608 0.22307661 -0.4617364 -0.48589075 -2.2682188 1.8300827 2.151455 -2.6204886 3.2245622 1.2228948 1.3194137 1.3477192 -4.0425863 -0.14403808 1.8560175 -2.4470704 -1.7683876 -1.177899 0.111119114 -2.2226553 -1.1429708 2.541931 0.77345574 1.1319797 0.59319323 1.7715453 -0.13412394 -1.1451061 3.0490284 3.5722854 2.511836 0.9944037 0.53536165 2.1534555 0.54427624 -2.3614795 -1.9786074 0.12886381 1.2203695 3.444972 -4.213926 -2.0240755 -0.5968423 3.486739 2.7419746 -0.72459483 -2.1181152 5.8890023 -0.05062352 -0.20973016 -4.9359617 2.3580344 -2.0413077 2.441236 2.1186843	(4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one is a member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by hydroxy groups at positions 2, 4, 5 and 6 (the 4R,5S,6R-stereoisomer). It is a member of cyclohexenones, an enone and an enol. It derives from a cyclohex-2-enone. It is a conjugate acid of a (3R,4S,5R)-3,4,5-trihydroxy-6-oxocyclohex-1-en-1-olate. It is a tautomer of a 3D-3,5/4-trihydroxycyclohexane-1,2-dione.
443564	-4.666338 2.8388891 -2.2633882 -0.039099365 -4.978502 -9.582497 -0.842187 -2.946017 7.803302 4.7560835 0.7112532 -3.159348 -7.226589 11.784102 2.7737222 2.4736779 9.249746 -3.1117427 -18.432829 5.867681 -4.6234484 -15.867762 -7.7608485 0.22409824 -6.320074 2.1332715 -1.8428935 8.040196 2.054685 -7.1408277 4.570177 -2.8482928 -0.44499686 6.592827 14.481707 -1.4127663 -3.572926 6.508747 -4.2538867 -1.6163315 -7.231029 6.7137165 3.111107 -4.764284 -1.5182357 -7.2387543 -0.12049094 2.5332904 0.6638382 12.652314 7.0362916 -4.3774543 7.9446435 -1.7992344 7.475707 5.126801 -5.1964836 7.9964666 -2.6125498 1.516374 3.3362403 -2.7768779 -1.0923727 10.479775 -4.952836 -0.8125334 6.099379 8.793394 2.0946527 -6.1786413 -4.8989205 1.8262959 -11.029184 0.7534478 2.7888784 -4.93684 -9.8378315 11.333692 2.069855 6.214141 -8.0092945 -1.2170535 1.2240876 5.664499 3.347549 -4.479022 6.2867293 -5.6521487 9.8391 -4.72708 -2.4577458 0.93402565 -2.606428 1.2807426 -5.44821 2.6241136 3.5129395 6.0721803 2.2350738 -4.937149 6.09318 -7.509261 -8.377398 1.1531831 9.651463 5.130824 -1.5102367 -5.0740123 -2.961973 5.161879 -7.3745713 2.5172622 1.2690164 -4.23638 11.743661 -8.680297 0.5796182 3.3236556 8.2447815 4.982342 2.5471232 3.2499382 -5.5175705 -2.2091043 7.389739 -14.904555 14.736134 4.074989 -8.574049 8.7126255 1.9806308 3.2216558 -11.963884 9.541102 18.116724 3.567072 4.655623 -0.058084123 10.490433 12.451446 -3.1699288 0.1929372 -2.0115657 1.913157 7.2401505 -2.5704727 -6.348604 9.073441 -10.849017 -1.9778805 1.3984725 1.8001876 -11.463814 5.517156 0.25829807 -2.7740855 12.391208 2.2501092 10.151232 -9.06165 -9.420227 3.1818657 -3.8054457 -0.5330854 0.7580085 -0.7479143 17.740757 8.361133 -10.150603 -3.2599125 6.363844 11.73847 3.007247 2.6724153 -6.5540752 -4.029323 2.4136941 7.810438 -1.7379671 1.5052067 -8.244028 0.62012756 -9.400821 -0.9137976 0.2021984 -5.852738 -1.724216 1.6516342 2.7483234 -1.2352179 5.6888566 4.366507 3.2264433 2.5882826 5.180136 -0.33083177 3.6770902 -0.09887348 1.5426252 3.5523643 2.0101607 0.17105193 3.3877501 12.001776 1.9382676 2.3965447 0.3871283 -0.31047878 1.3836205 3.412022 3.5507412 -1.8577459 -1.156694 -5.001933 -1.7114537 5.925124 2.1953108 1.3142478 -1.7538822 -2.2045817 0.15610492 -6.514661 -1.1344472 3.4441419 -3.1640775 -7.9375186 -6.2733784 1.5804135 2.5326738 0.6997851 1.6967599 2.075533 3.7533371 0.11706065 -2.7068033 -0.07041212 3.2897344 -0.15893394 -7.637817 -6.935322 -5.048153 -2.8352227 -6.639377 1.4407033 2.9349709 -0.7792388 2.4388974 -0.85311943 -2.046132 -9.311175 7.1964893 1.281235 -4.7623916 8.941712 2.8147244 6.280771 4.74697 -8.075602 -2.405113 3.4239585 -9.913819 -0.5733509 -5.3172264 -0.39297938 -3.9968011 -0.34458154 3.718224 -0.36924028 7.1670513 1.0220908 1.5106963 -5.6756706 -0.23607054 2.079119 7.400229 2.788381 -1.3254857 -0.5386516 -0.31418946 1.105254 -9.539161 -3.628584 -0.26297766 6.9568114 2.5552793 -7.257391 -7.465488 -3.3792624 10.657683 4.2228885 0.39907634 -7.5063906 13.717368 -0.5454808 -2.8814113 -13.100796 0.36057356 -6.070406 0.400929 6.578833	Oleandolide is a 14-membererd macrolide containing ten stereocentres carrying one epoxymethano, three hydroxy and five methyl substituents. It is the aglycone of the antibiotic oleandomycin. It is a macrolide, a cyclic ketone, a triol and a spiro-epoxide.
11988267	1.2515273 15.404934 1.0275507 -0.032769144 5.1701307 -22.942976 -2.9723597 9.594625 11.156852 6.985651 7.2768636 -14.359734 -7.637189 14.786072 5.43392 -3.997823 5.4916654 -3.4782553 -29.471952 13.365487 -10.75565 -13.023601 -19.230247 -4.7395577 -12.315767 3.132523 -2.2247598 7.6888437 0.22752254 -10.210002 2.405722 2.6496553 5.160113 6.170192 18.348125 -0.08958505 1.5846293 10.203226 3.0165098 -5.0674396 -11.988307 4.6953125 -3.700094 -2.0733054 -10.294025 1.5583874 4.43356 1.5217285 -1.1463691 9.952124 12.659301 -3.9440758 8.827682 6.1084223 14.744145 -2.81419 -4.347507 -0.37497556 -8.24544 -6.766863 4.9370174 -8.157184 6.594624 8.078876 -7.134162 0.9226153 2.249056 3.1650126 2.4163067 -1.1936436 0.9389535 4.173931 -12.252963 5.9645123 0.1567181 0.1747064 -13.312969 10.962522 1.0103929 4.385257 -3.9547493 -7.697186 -1.4187179 5.0045056 -0.43255705 -0.8876272 14.268678 4.134726 8.831737 -8.004209 -3.2929568 -3.5385375 4.387795 -1.2345352 -3.8913534 -1.8640215 10.76266 -0.5778491 1.8766692 -2.3309062 5.90747 3.959132 -15.282524 0.3343038 6.7611628 -1.4550757 5.666135 0.70439744 3.822341 11.609429 -8.955996 0.47468168 -0.6035453 -2.527901 15.12645 -6.3475633 -2.541089 0.5116496 13.156069 9.164988 13.322302 -0.90818834 -21.41344 0.17192668 8.066087 -16.116446 21.74097 10.571774 -6.0740905 13.096147 3.958556 4.2041764 -13.582725 16.148298 26.60063 2.9294498 10.606871 -1.6107777 17.16261 15.279197 -0.1659522 -1.6342968 6.3409815 7.6957703 22.310892 -8.881516 -7.2279906 21.029095 -16.625042 3.654967 15.247521 1.2078675 -19.36248 0.59663785 -3.6653697 7.048703 18.94176 13.5999775 17.269398 -7.511973 -11.284139 -1.1624808 -17.768118 -3.3133435 4.7732253 -9.863321 31.019146 6.2532506 -8.998343 -3.6535118 6.984816 4.9391317 13.655213 -7.138906 0.8815932 -1.3123758 11.980908 4.2340665 4.552037 4.821733 -5.4408455 0.8637558 -5.2052846 -4.677089 9.961975 -4.0138774 3.0122976 -7.813188 -1.0633686 -6.5516753 12.409507 3.0180998 2.7061086 0.3524123 -3.047057 8.488547 0.016366065 -4.704539 -3.4656744 -0.09964889 -1.3494807 -6.501808 8.177123 11.772869 5.9213943 3.815156 0.6705739 -5.8894653 5.781995 10.635709 5.1549783 2.1850374 -5.233246 4.282066 -2.6558528 10.535128 0.6400164 6.8000517 6.1784077 -5.367501 -4.4394236 -13.862305 -3.5308347 4.766323 -5.706194 -11.55047 -8.215303 -2.9263458 5.079544 -3.5586865 -0.42979133 5.7710586 -0.073421 3.352629 -4.580626 -0.11987093 12.7480545 -0.59653705 -6.543447 -6.06335 -0.7758416 -6.6002483 -6.733928 -1.0470463 9.451001 0.10632322 0.66212106 -7.4900236 -1.9873527 -4.177246 7.590115 7.368678 2.2210066 2.2708771 3.4960842 11.035815 -2.526726 -18.734844 -7.8871984 -0.49247795 -6.6077805 -4.349033 -0.028868198 3.0353417 2.1936736 -4.9463453 6.938215 2.2733662 2.3991938 -0.9413211 1.3157971 5.264381 6.854084 -5.9959664 18.04101 10.451128 1.8702214 -10.962859 1.0537109 4.968382 6.3166595 -8.525032 -3.748323 -1.1804272 7.0144453 -12.493734 -3.1998496 -8.1887 7.4970036 -1.7345421 3.6897786 -5.7769156 13.823786 -5.047431 3.4588668 -9.739764 -5.39621 1.7839923 4.543884 5.916617	1-(5-phospho-beta-D-ribosyl)-5'-AMP is an AMP-sugar in which the hydrogen at position 1 of AMP is substituted by a 5-phospho-beta-D-ribosyl group. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 1-(5-phosphonato-beta-D-ribosyl)-5'-AMP(4-).
56658114	4.2636285 6.750884 -1.745517 -6.552575 -11.495506 -14.76511 -11.626191 -1.1420531 5.1291842 9.456447 13.97384 -5.756403 4.278791 8.831663 2.6895952 -1.8831488 12.128239 -1.4585707 -18.439112 5.6278768 -0.0010880381 -15.303405 -12.624135 -5.478554 -13.34302 -6.2352357 3.0207913 23.955774 -1.2768726 -9.499532 2.2421744 -5.4278164 -3.8749964 7.6468964 16.203127 0.2708094 0.96198905 10.084083 2.7465258 -2.4323978 -3.7584002 8.642071 9.206575 -8.604521 -3.094338 -10.219641 -1.8791226 -0.6483573 -0.8253645 8.518957 16.147602 -8.316196 5.9986205 3.1162364 7.0962844 4.452278 -5.752071 3.669675 -3.366896 -2.3193893 5.244161 -8.232871 -3.7524033 21.213255 -6.7947125 5.0750537 8.868171 1.1623658 10.282632 -0.17672801 -2.428828 6.383623 -15.150901 2.7732162 -0.6640272 -1.4374323 -16.811323 17.802973 4.8913474 11.298287 -11.4928465 -1.8112963 1.585835 13.99355 2.415792 -12.341154 5.5387483 -5.216864 22.85252 -5.490712 -0.2903406 0.81715006 -1.0952035 5.7640157 -9.075756 1.8376269 7.4196963 0.7986437 -3.2352543 -6.3765855 9.264222 -11.590804 -13.556286 -5.56852 2.651493 6.404667 -4.3066726 -15.529395 -5.3601646 13.542103 -4.416471 0.18543725 -4.891412 -3.0021088 10.767463 -5.5564613 -3.4584446 5.7850666 9.641556 10.462368 1.68008 1.0968101 0.23457739 -2.158246 7.384714 -21.819654 20.096144 9.564577 -1.9187546 12.234591 6.810253 3.4273956 -17.9911 13.1957 17.721727 4.5064683 2.672877 5.6700706 19.246151 12.943689 -2.734223 0.32951534 -4.9865255 4.693624 7.4166 -22.285368 -6.0533323 8.432271 -9.201031 -3.1129413 -6.771158 2.3575668 -15.207799 6.7831335 8.768138 -0.48304027 8.834816 11.260255 15.66093 -8.408929 -16.911919 5.269717 -2.830058 -11.053209 -7.294446 -3.4878917 21.102497 12.688782 -18.46129 0.23059885 4.9611106 15.260911 1.2171458 8.362394 -9.437563 -5.463339 7.660457 13.636878 -4.1343975 -3.645198 -2.723443 4.20669 -16.501575 -1.3609657 2.723083 -0.19774456 -13.210772 5.44949 3.2512217 3.5358195 9.992747 11.230566 4.98956 -4.1226497 7.6485605 -0.8055048 16.342222 -1.3567257 3.651545 8.627169 -2.2624898 1.5132608 2.9880114 13.824669 2.5883582 1.5187095 10.468979 0.045343697 6.8026295 8.293482 1.3097271 -4.828873 -0.9959547 -12.6542225 1.7090415 6.1507773 -1.2363197 -5.1792765 4.7331867 7.5010424 4.154779 0.6496245 -8.033728 5.3818197 -7.1150026 -2.595123 -4.7205195 5.3087125 1.3962123 8.967321 4.055039 4.8775682 3.2411213 -6.4874563 5.6851053 6.6451745 3.6539505 -3.3465502 -11.181487 -10.036494 -4.998559 5.4135566 -5.6863055 -0.16132692 -4.4072666 -6.5151105 -1.7374424 2.5558815 -10.391308 -7.424727 5.178284 2.8778148 -3.422976 1.0870589 -0.4271096 5.4733734 1.1443012 -4.9618087 2.5824883 2.4359899 -5.789064 -3.8674085 -3.9287643 -4.300042 -4.1673937 -0.739513 -0.45988703 1.9675366 6.5462813 -4.357261 -1.7121003 -6.9991436 1.1980982 11.57365 8.569319 -2.2433648 -4.161062 1.0505939 -3.4435267 -2.517891 -17.847225 1.2427534 -4.5157995 5.1524434 1.1558259 -4.6123447 -6.9111834 -3.3253896 7.5307307 4.8322067 10.956184 2.5558572 15.381816 0.18452774 -3.0986269 -19.870995 2.4865263 -2.4759305 2.6989202 10.817008	Ajugatakasin A is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.
126456460	0.29464838 12.759874 -3.04446 -6.10038 -2.6958766 -6.8401866 -11.557301 4.6507416 -1.3067265 3.9490933 10.393474 -14.424982 -1.9104 14.778747 1.7536978 -3.24404 1.9404217 0.06164646 -18.35192 5.1283383 -6.970264 -6.3416557 -3.2034016 -6.4642005 -4.8168917 2.4326344 -0.5942354 6.6407366 -3.1329944 -9.57881 2.1177344 -1.5747607 1.2870042 9.001356 5.72152 7.1447363 -1.0833304 3.9845347 -1.9608933 -0.5808735 -2.3493733 0.8445332 -1.6385776 -5.0937934 -3.9281816 2.3625607 7.086145 -0.33966267 0.0073044784 5.8341355 7.5547504 0.008840755 3.6621087 6.0682387 0.6733798 -0.53079176 0.5951351 -3.177905 -5.471124 -3.07545 -1.3169686 -5.512277 2.9868302 3.813136 -3.8771195 -3.3134677 3.2769752 4.46632 -4.7594256 3.643974 3.2689178 2.1076422 -5.9575286 -2.7143705 -5.4012384 0.8635405 -4.7326193 7.460501 8.587716 7.9757338 -1.480721 -7.265628 3.5291834 3.3624241 -1.1473203 -1.3247582 3.6370664 4.370972 10.384893 -5.689291 -4.5383587 -7.496806 -0.0043799914 -1.5154527 2.051962 7.735358 0.5996885 1.5748067 -4.215564 3.4773197 0.35251063 -6.4148717 -8.898444 -3.6405904 3.9978561 -3.8869534 -0.39014274 4.2909727 -0.35753632 2.5496612 -4.511903 -4.828749 -6.243246 -5.312699 11.991588 -4.4302363 0.3018615 2.8109095 5.0820427 8.847446 6.3416266 -0.90657866 -12.775004 -1.1011295 6.902622 -4.669276 11.888252 9.076257 -2.731662 3.7056348 6.2503595 2.9963517 -11.401377 2.0428884 14.453511 1.2220834 0.3139477 -1.4186617 10.687035 6.8883147 -4.5217323 -4.15458 -3.192917 6.80487 10.970417 -7.2975883 -4.566027 7.1098957 -7.309971 0.552896 8.07855 -0.07756523 -17.766384 1.4842848 -1.6554873 -0.42957938 8.106891 5.6724296 3.380228 -8.167232 -1.4398661 -1.7976372 -8.766038 -4.718665 6.789744 -6.131033 12.760497 2.4598827 0.76079136 2.166408 -0.45669684 -0.75318176 8.665552 -5.1004806 0.15148237 -0.51834327 8.402501 5.523301 -0.68322337 -1.2380483 1.2840166 -3.457161 -5.0087376 -0.8658095 5.5197716 -2.2769186 -1.7501777 5.422292 2.83647 1.1543249 9.103008 2.2270496 -2.5907972 -2.4429207 -2.684722 0.5940546 -2.1980069 -3.116071 -0.97865283 -3.6778257 3.982257 -4.0338063 1.1477576 2.9137902 2.188426 3.0559118 -1.4158334 -4.4260755 9.084079 1.3798733 2.8276691 7.9946814 4.4694877 9.707151 2.9340663 5.250787 -0.023755535 7.4204364 -0.33828712 -3.7335389 0.84408283 -14.514108 -4.9934726 0.5305923 -11.421248 -1.3518147 5.7353797 -7.2150097 0.03183457 -3.2190766 0.5033177 8.67283 0.7676813 -3.0096874 0.85349894 -2.2504973 2.5416126 1.984621 2.9699125 -1.8248928 2.0825498 -9.855933 -4.400846 -1.4641494 5.733027 -0.008753765 3.008745 2.3596275 -1.1687882 3.4183495 6.5009403 4.3997374 6.3233438 4.0124254 -3.2641034 -1.5040824 3.4035518 -5.3323245 -0.5299838 -5.863132 3.2053037 -4.6977677 -6.203373 6.760102 -5.034773 3.1833076 -0.61579156 0.5222199 2.8590288 2.2493002 3.848747 0.8364226 -2.0088472 4.9250517 14.970649 1.2300344 5.9623404 -1.7368548 0.23636356 -0.6904492 -2.2976308 -5.069448 -0.13944732 5.982106 8.835416 -2.9748955 -0.1907029 0.71775836 5.2697043 -1.0350488 1.6276208 -0.29479027 10.464823 -9.859958 0.58147967 -8.187398 -1.6834519 4.1247635 0.059106074 2.1891837	8-amino-8-demethylriboflavin(1-) is an organic anion that is the conjugate base of 8-amino-8-demethylriboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-amino-8-demethylriboflavin.
5460871	0.32438558 1.6955416 -0.7604048 -2.910618 -0.5397088 -4.536091 -1.0319092 2.560122 -1.588227 1.5537676 1.5547159 -4.573914 -0.23475954 -2.404113 -2.65479 -3.468872 -1.3249779 -0.99918437 -3.9113688 1.1198255 -3.3949175 -3.1822166 -2.4458282 -2.9110665 -0.7094193 2.2230144 1.0410775 1.1380002 -1.6066093 -3.921618 -0.9191996 -2.5616548 0.8542856 2.9446495 2.0549252 0.6261223 -1.9119087 2.228067 1.0366312 4.749437 -2.0329578 -0.66250294 -0.40770984 -0.7533026 -4.497838 0.9011278 -1.3898953 1.4394883 -2.2842548 1.8816321 2.2405086 0.42675507 0.52428275 2.196506 1.519133 0.09347343 1.4628102 -1.4535239 -1.2050704 -1.353281 -0.069328375 -1.5756637 2.1293972 1.552098 -2.3519166 2.2920468 2.2359138 1.3614165 -0.09969601 0.65305924 1.7003417 2.6838574 -3.8634212 -0.9971503 -2.582693 -0.7741729 -1.2322829 -0.20330757 0.03373912 3.39478 -2.7040756 -2.9390473 -2.1954224 1.8399707 2.2243166 -1.0857081 0.2127732 2.9630485 0.6228794 0.7653529 -1.4838227 1.3537717 -1.2701765 1.519789 -1.7576448 0.744248 0.7314707 -1.146463 -1.6821467 0.49624807 2.148983 0.5729578 -1.8653349 -1.5964848 -1.4225634 -1.1381974 0.65452117 -0.80265313 -0.27509886 1.1960735 -1.0657088 -0.86404616 -2.5947235 0.565631 1.9047426 -0.6110892 2.9536443 0.43080264 1.7859154 2.3897512 1.7450694 -0.8400815 -2.7628024 -0.30908418 -0.23164706 -2.093838 3.3933911 3.9230826 0.47516274 -0.3074017 4.633722 -0.3948938 -1.9563936 2.143416 2.4266994 -0.21005084 -0.30314112 0.4926566 5.6652603 -0.37086374 -0.1847716 -0.8834973 0.7212534 3.0115128 4.1380005 -3.4380882 -1.2122504 3.0490434 -2.1051228 0.6061231 0.9241072 0.5653835 -2.91196 -0.44020462 0.16846499 0.5045692 3.913011 2.1438804 2.5784202 -0.8498203 -3.985295 0.44033992 -0.41480553 -3.2884698 1.12407 -3.9431648 4.1117387 1.9616343 -2.2184873 0.66207385 -1.0266856 2.0350597 0.83982 0.20952304 0.59765774 -1.8506199 4.4132338 2.7142966 -2.2025738 -5.4188304 3.0043366 -0.7321941 -2.851398 0.10760178 2.3299732 0.8822659 -2.011359 0.09042996 2.2363603 2.523742 4.237172 4.065892 0.6487949 -1.6392727 -3.3339033 1.26124 1.3717022 2.034148 0.7761375 -1.2122355 -3.880265 -1.3389019 0.84372383 1.9725113 -0.11542054 -1.2675797 2.0216222 1.3155285 2.095659 2.0697987 -0.058315545 0.51195824 -0.36571923 -0.6617581 2.039245 0.5112355 -2.6968575 -0.73902684 2.0290065 0.75802904 -0.020343088 0.99459475 -2.7879567 1.7124616 -5.6000032 0.3409509 -1.5352669 -0.85682815 -3.8515944 2.1613278 -0.43781793 2.069074 -3.4529858 -1.9664127 1.494787 1.5912299 3.8749926 -1.4346286 0.6851 -0.60430014 1.7674123 0.7838897 -0.8949563 -0.2421316 0.33590972 -2.4039223 0.18400806 0.86247647 -1.044738 0.9209064 3.3610446 0.70750237 -1.8946553 2.2853994 -0.7886719 2.0194163 3.1450531 -3.192803 0.854643 -1.4614086 0.731877 -3.133912 0.58327 0.054830037 1.8751236 1.1113892 1.459405 1.6907974 3.189102 -1.574256 -2.667751 0.8856798 3.1491768 2.5127466 2.2493036 0.24373193 0.74193394 -0.40026388 -1.1825672 -1.4084846 -2.206379 -1.2684907 -0.8322611 -1.1744565 2.8316703 -1.2189666 0.5865314 0.17780565 1.544502 -1.4369334 5.5492134 -0.22908959 1.7711341 -1.3060863 -0.5364953 -3.5080256 1.05335 1.0066447 2.3404183 2.3496146	L-glutaminate is an optically active form of glutaminate having L-configuration. It is a glutaminate and a L-alpha-amino acid anion. It is a conjugate base of a L-glutamine. It is an enantiomer of a D-glutaminate.
23724626	3.8505502 13.014674 -3.4204104 -3.3639514 1.5853808 -6.2585416 -3.320028 7.092457 1.2950771 3.9152236 7.4339952 -9.833324 0.9188684 15.372215 3.021114 -5.1160097 2.1593814 0.38007465 -17.170311 7.600572 -8.170996 -7.7470655 -9.070094 -4.5874724 -9.417517 2.6652646 -2.6187267 9.38974 -3.699979 -6.44645 1.2631158 2.0431788 3.0784402 8.246027 10.45432 5.6905365 1.5176468 6.060631 -1.8729261 -4.06362 -4.0180707 1.8536613 -3.1168294 -6.66176 -9.791453 1.647893 8.896556 -3.4310868 1.2229955 0.27054846 9.014162 -3.036199 4.3931823 5.692542 4.805872 -2.012139 0.4254523 -4.430868 -6.7360983 -7.986372 0.10382815 -6.1043553 6.122994 9.999146 -3.3392744 1.9985801 -0.79409295 1.6777494 0.29098898 1.5996891 0.98019075 5.8406677 -12.569123 -2.5284233 -1.4887567 2.0103061 -10.618138 8.130534 6.31946 8.371773 -0.06290976 -3.8952718 1.6138641 2.9924803 -3.43748 1.1928182 7.2258368 1.5368214 11.790224 -5.2111297 -7.5699544 -3.8127468 3.3175368 -2.0896807 -3.8055642 4.9887214 7.183123 0.1483616 1.4252176 2.166369 5.9617486 -2.5028262 -7.480331 -2.4525626 -0.5599453 -2.0716252 3.1984413 -1.755039 3.7465808 7.4299264 -7.107097 -3.620702 -8.626894 -4.1154385 8.385888 -1.0437129 2.831415 0.10313739 4.179838 8.53027 9.058335 -0.92798203 -14.77162 2.3676348 6.311949 -12.477212 16.221876 6.659498 -0.3107636 9.227636 8.880133 0.8717322 -12.028176 5.5305886 15.753631 0.3086176 5.317449 -0.37567088 13.718752 9.1285095 -3.8828473 0.4360178 -2.1160424 6.229872 11.438476 -11.988107 -3.9432116 11.778517 -12.956218 2.870832 8.997871 -0.8525687 -18.253363 0.6042419 -3.9229457 1.4119241 9.48006 9.6377735 8.324945 -9.897476 -1.5305028 1.7513568 -12.743211 -4.7146544 4.918249 -6.7681947 13.848429 5.369077 -1.8385112 0.27711764 3.3049386 5.57986 8.400244 -2.6933725 -1.5215485 -3.9508417 11.353597 3.8537285 0.8351996 -2.430394 0.9693723 -1.2558544 -3.252363 -5.190089 8.4168625 -0.44192865 -2.0031452 2.9720926 1.1818805 -1.2136248 12.400011 8.249045 1.377835 -4.072433 -2.2041054 -1.3013824 -0.665473 -3.3197823 -2.8605766 -3.0246248 -1.2898402 -5.91591 7.654525 6.5706077 2.5036144 4.380228 -0.44163743 -3.152107 9.495583 6.08753 2.111583 5.0120974 2.2844617 5.97136 0.7520654 5.3075123 -0.6347383 9.813372 5.2534914 -0.81556296 -2.0114465 -11.282439 -5.3198476 1.5498916 -9.829217 -6.1066136 1.8386126 -4.1802306 1.0071236 -4.2417746 1.0762523 9.644087 -1.3736454 -4.036923 0.70607364 -1.4748336 4.540291 -2.3184586 0.79763186 -0.91876847 2.3820488 -4.8744664 -2.2331839 -2.432857 5.8978243 -0.6874961 1.6896946 -0.9030286 0.5661087 0.20825742 3.306461 4.308392 6.056037 1.6861326 -1.0853146 2.6108413 2.2511308 -8.219182 -1.5502789 -5.272408 -1.3249773 -3.8675811 -6.115474 3.73682 2.1918495 0.29412478 1.7993218 0.72337896 0.43112257 0.18308169 -0.16414864 4.1084747 5.410849 -1.9753125 11.648048 -0.4979578 2.7556748 -3.8877962 -0.9248506 -0.39165136 1.5762109 -6.1518464 -6.9274507 4.007206 6.655274 -7.3086944 2.9533038 -0.21504015 2.310518 -3.6414425 4.328114 -2.118133 6.015251 -7.597674 1.0108739 -8.602734 -4.9349065 6.6426 1.3959452 2.8382893	2-methyl-1-hydroxypropylthiamine diphosphate is the diphosphate of thiamine(1+), substituted at C-2 of the thiazole ring by a hydroxylated sec-butyl group. It has a role as a mouse metabolite. It is a 1,3-thiazolium cation, an aminopyrimidine and a thiamine phosphate.
104311	-3.9261026 7.493259 -4.449145 -4.038282 4.2889404 -15.638389 -12.890715 8.884215 -4.7482476 6.774725 12.522818 -13.147679 -1.4175887 13.802212 9.870219 -7.3290606 -0.9093985 2.0588675 -17.194496 5.5647297 -13.742467 -2.6809988 -1.5734373 -8.627095 1.3498193 -2.235149 -3.176754 9.567457 -7.620144 -6.6226254 -4.3978686 -0.26636317 4.2776017 5.7559805 -0.63364756 7.8246384 1.5067562 4.557729 1.3992786 -1.7695041 -2.2233527 2.1437554 3.9058082 -2.9622107 -5.234698 -2.8563957 17.03162 -7.3098693 -4.8211493 5.8924923 11.719355 1.9987825 8.547616 9.2493515 -4.9123507 1.170567 -8.600876 -7.5900574 -9.547527 -2.5452394 0.70044184 1.3015673 -2.5873868 -3.7022529 -7.381954 4.8390956 -0.06972492 2.5831966 -2.5661085 6.2623405 3.0900843 -1.7393174 -1.8829089 -0.01857622 -4.973935 -3.1932793 -10.031636 12.470598 15.21172 13.930122 6.214345 -7.758654 1.5498497 1.0645406 -4.570464 -0.2970243 -1.8128669 -0.010757804 11.130492 -3.5057755 -1.7242951 -13.582681 -5.5765133 -0.04843086 1.0881104 2.5137434 5.812222 -3.121122 -10.670435 3.0222573 -10.714746 -4.117333 -10.952621 -1.0296296 7.4229774 -0.21481454 -1.5061266 -7.8830204 4.953907 4.4357285 -13.958778 -4.246186 -3.9874988 -8.254396 12.168864 -2.0900836 8.082129 1.9353156 2.0603974 13.84415 7.6335406 -4.3198533 -12.72938 -6.446648 14.620299 -5.881061 11.477949 5.9006352 1.6285522 3.1572435 7.2953863 0.7445557 -8.767212 2.5137937 9.773607 4.993077 0.5370616 -12.920731 1.5812693 9.630207 -4.5105934 -1.2484368 1.2452062 6.098449 17.817455 -6.1839647 -6.010669 5.0525913 -9.344744 -0.75699043 18.619066 -12.208027 -15.748624 -1.186833 -3.7127688 -1.7725457 5.8773837 -1.2296883 -0.47291285 -8.982112 3.2254918 -0.707957 -10.959208 -0.5247004 10.148675 -7.82116 15.626874 4.189649 -6.261128 -6.327425 3.157186 -3.0203567 12.296135 -4.139213 6.0882015 -3.9103584 8.346562 -0.18621196 -4.7917953 1.1183816 10.54153 3.6193078 -7.011542 -4.3097076 5.581704 2.604887 -10.818549 6.4318056 -2.1102757 -2.4622843 15.917595 -1.1502042 1.2559428 -1.0259889 -11.464651 -7.7235093 5.736368 -1.4766614 -3.3108063 -4.054537 1.3792652 -21.135262 6.380079 8.774852 2.6187036 7.5680647 0.19635256 -3.5367396 15.920935 8.18071 -6.3802323 14.608343 2.6850815 9.514637 9.16974 3.8483143 -1.2244459 3.90519 -5.1140127 -5.9331675 1.5939451 -20.552309 -13.555187 -4.621799 -8.381318 -2.7998378 14.460988 -4.0413136 8.250636 -6.9118357 2.054013 18.98794 3.9600627 -1.9150264 -4.568874 0.0347652 -1.5179242 0.10963264 1.8145525 -1.9684669 2.1303248 -13.126525 -9.093065 1.5460869 -1.9711145 -3.7765296 12.1528635 -1.9305505 -8.838361 1.304421 2.31076 10.361897 10.934607 -2.5822313 -10.080772 -0.46666586 4.2489686 -6.6796026 1.7342604 -12.322955 -0.023793127 -5.416216 -6.4965835 11.667345 -10.831119 -3.9935536 -4.9550695 3.8605483 -0.091947295 11.059353 6.294671 -2.2070491 3.196631 18.945559 22.013987 -7.814419 9.172173 6.754899 1.9359447 -2.2118068 -11.722471 -14.836883 -7.2524276 13.848617 10.557874 -9.223642 10.023808 -3.6681786 9.811352 -0.3863948 9.156366 1.659089 11.657895 -6.4998264 2.0248792 -5.0102687 0.92831206 3.5925522 5.0904107 5.649102	Disodium 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate is an organic sodium salt having 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate as the counterion. It has a role as an iron chelator. It contains a 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate.
86289501	-0.10524358 4.7881007 -3.365124 -11.9145775 -3.657251 -6.3962145 -4.719599 6.2156496 -4.843819 3.7992601 5.7501597 -14.073942 3.0418613 9.280307 0.9070889 -7.4696813 1.0631899 1.2618545 -12.929105 0.6737137 -6.8783255 -5.7315083 -3.7824278 -12.301988 -3.6194868 1.1356338 1.2752045 15.624197 -6.8291125 -8.075204 -1.0238833 -2.1221876 -1.27126 5.5398397 8.503329 8.947396 -3.1315274 5.757328 -3.1309946 2.9306996 2.9427953 -5.795881 0.26786786 -9.169033 -9.868927 -2.1838453 2.8522172 1.4925448 0.23423806 8.298463 8.541749 -0.6952058 4.70662 8.725035 1.6466993 -4.165146 -0.21558025 -5.1548104 -1.4519172 -3.0790274 -2.264344 -8.286913 1.1239829 11.237295 -2.2312105 4.6368265 2.9082203 2.6024423 0.7246122 2.4925127 1.7756734 3.3022985 -8.607259 1.0024023 -4.1247797 -2.0854776 -6.961606 11.252245 7.982333 8.615242 -5.737218 -0.73288697 1.0734893 6.660652 1.2914202 -1.925394 5.9340634 -1.8523948 16.235132 -4.995894 -1.7540827 -0.42341155 3.4841218 -1.3449986 -0.04263744 5.1037955 0.8268584 2.6916718 -2.580501 4.8530817 -0.16539219 -1.1643536 -9.393354 -4.682453 -0.7777913 3.4014583 -1.6366503 -0.21862051 1.9494438 5.7179027 -5.980996 -2.7321513 -11.396607 -2.88231 3.0003562 -3.6853433 0.004273087 2.9264674 5.739729 13.402901 9.870357 3.119629 -5.61145 1.5816611 4.688827 -14.086894 10.977553 11.094211 -1.2919121 3.4265115 13.6343155 -4.3135796 -11.103301 2.69745 10.535817 0.6194707 -0.6970792 1.264436 15.586676 5.5227966 -9.832568 -0.046944648 -3.117493 7.7243977 11.099238 -18.319418 -4.6867137 4.615843 -10.593869 2.3023534 4.0953655 -5.0539947 -20.443565 7.9551296 0.89776564 -3.2358801 6.92904 9.315489 8.919315 -6.6760106 -6.951731 3.7506955 -5.4728065 -9.239914 5.2739987 -1.6171573 9.002173 8.818449 -4.612524 0.60002834 1.1012349 7.9259834 0.17832464 0.58571863 -4.018269 -6.616349 13.119269 7.7426643 -11.82328 -9.83149 6.113906 -0.32731467 -7.650054 -0.7363101 7.4067855 2.6654043 -7.0380526 7.7019525 2.4506633 6.4966044 4.4387274 11.949908 -1.4972634 -5.3808894 -3.6761265 -2.1600778 3.886189 1.3313689 2.5782433 2.5029168 -2.2557516 -5.9173183 4.9260325 7.6742086 0.50808334 -2.50507 1.6899538 -5.528081 6.656564 1.2484226 -1.7054999 6.121304 1.0083028 -3.3249698 1.6639372 -0.46761096 -1.7469809 3.2383258 7.108588 -3.5681407 -1.6066928 -1.6828569 -7.0610943 2.9282775 -17.939827 1.255975 1.14478 0.06310386 -1.663561 1.3312345 3.364646 6.6694875 -1.3156637 -8.030193 4.614414 -1.5985893 4.9873643 -1.8540437 -0.25800157 -3.6172738 -3.9675157 -3.4591258 -2.1667163 -3.537232 2.1057103 -0.056147877 1.8619227 -2.9264565 -6.011956 3.4978175 5.835742 3.3544497 3.334786 0.9887911 -0.8557835 -3.5920453 7.055866 -6.3720784 -1.9011791 -4.0386086 -0.20973815 -8.346706 -5.9190326 2.7720678 1.6771473 4.8951993 4.5813046 1.0456817 3.9157734 -0.7741187 -1.4576979 -4.0951047 2.3254302 7.294479 9.593169 3.84413 2.9387634 4.019218 4.490974 -4.5929737 -13.332448 -1.2314109 -6.9026 4.9258003 10.13027 -2.2455683 -1.5434716 -0.47500274 11.219554 4.3295937 6.355139 5.509284 10.221645 -4.215989 -0.32340732 -13.191951 4.324295 2.4680395 2.4115698 8.19258	Omega-hydroxyphylloquinone is a member of the class of phylloquinones obtained by hydroxylation of one of the terminal methyl groups of phylloquinone itself. It is a member of phylloquinones and a primary alcohol.
90657244	6.7242184 12.365003 6.080024 -12.340338 3.0177374 -10.161034 -6.66459 10.612051 -7.8509407 8.96594 14.835022 -11.415784 4.5862207 -4.044742 -1.6826097 -8.675125 0.9280311 11.970871 -18.015888 0.17583644 -9.355039 -5.6812487 -1.2641525 -20.538351 -7.637672 11.438898 0.61928105 18.138924 -11.663766 -11.388502 0.62407196 -10.017861 -4.318496 10.179853 17.16769 10.08697 -5.777795 23.585394 -2.8438773 9.921432 -3.8796551 -15.307383 -3.0465498 -7.976589 -18.434034 2.1379397 -1.1136911 5.8238 -3.4178233 9.453987 16.772886 5.736727 12.768821 9.743799 9.497125 -14.249159 1.2100401 -2.9040918 -2.529372 -7.0146475 -1.3132427 -17.884096 1.8700627 22.209484 8.758529 2.439212 1.5851582 -4.5044155 11.410503 -4.9450464 1.1525642 -0.11702025 -10.980233 9.28326 -4.5468073 3.1928706 -7.0482936 12.61051 4.5481744 4.909163 -11.180221 -2.9023147 0.8489957 11.76768 2.3050165 -0.6462579 7.696395 7.7971964 22.46618 -11.440365 4.087737 10.04066 12.10502 -3.1864648 -3.6506727 -2.0183759 6.527943 -1.4841459 11.201317 10.0694 10.42837 8.698515 -9.781554 -2.5634272 -16.796247 7.002219 3.994994 -2.6043382 7.561797 17.339582 -9.663429 5.144999 -17.21813 -2.1842434 3.7251878 2.8793685 -6.716774 5.244394 12.162462 14.85844 23.549965 3.9513974 -10.213091 -1.0012646 10.086846 -31.529097 17.237951 22.459248 1.1719615 16.194508 20.50276 -11.576498 -8.547756 9.224855 15.147635 -4.088743 8.33247 5.132328 25.209578 4.131994 -10.216226 0.8785825 0.2112402 9.080741 20.362078 -28.08332 -5.4634295 22.063734 -17.415241 2.1924415 5.074245 2.0568662 -16.033506 2.6113977 -6.9186397 7.1641526 10.789033 20.5649 28.431454 -3.7503786 -21.209667 5.615784 -11.083246 -12.82534 15.079174 -1.2975495 11.12926 16.91402 -13.3377285 14.218364 10.324225 16.952656 -1.9330953 1.5255055 -4.4823194 -2.3927097 26.16351 8.967473 -16.6379 -20.609776 2.1588705 4.0879126 -8.350659 1.3574442 11.859727 7.452891 -3.216268 1.2294905 9.406843 13.952917 3.908737 26.361513 -2.973093 -1.7481452 -1.8215668 2.9648576 5.1304708 10.969059 7.2262306 4.334966 -14.270606 -1.2155635 7.46167 7.837855 4.6905546 -9.782533 1.3327346 -0.09246953 2.3158424 4.3139544 -9.535491 -1.5799993 8.11458 -16.814047 -0.67839533 -2.4454541 -8.602929 -3.9940314 19.51005 -5.077059 -6.657632 12.589779 -10.838772 9.538001 -31.820671 3.2489052 -10.582084 0.053475738 -10.552747 10.852781 3.1861997 6.0688834 -8.182013 -10.231382 3.8965962 1.1402378 23.351309 -2.4901319 -9.367134 -1.2418475 -0.15752262 -2.3881507 5.901833 -6.8919377 6.3795953 4.9683247 1.5523381 -2.2893178 -6.452053 16.492334 11.66669 -1.4064267 -0.5381189 1.5562441 4.6252537 -5.019171 11.915433 -15.8567705 -10.61704 -7.233591 5.9227123 -9.580336 -1.0977106 -8.839967 12.922822 -0.47638077 1.826076 -8.37348 14.030845 -6.85952 -9.182836 -4.159839 4.884903 1.800417 5.0596724 22.461092 -5.436122 -10.325081 12.414356 -5.7430863 -6.5070353 -0.83107185 -9.406697 -3.7555773 16.8394 7.430354 3.4880798 -7.288075 11.894602 9.591853 15.196145 4.6046944 11.277265 -3.3486912 9.600637 -10.745008 5.5290756 1.1052545 6.066503 9.37195	1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 32:2 obtained by transfer of a proton from the amino to the phosphate group of 1,2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine. It is an organic molecular entity and a phosphatidylethanolamine 32:2. It is a tautomer of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine.
14775	-0.15178855 0.15097462 -0.5080389 0.26621553 -1.2198216 0.59247345 0.8880042 0.26604995 -0.16167241 -0.028507639 0.22719952 -0.03248989 0.5686771 -0.39255357 0.1490865 -0.4687489 -0.046236917 -0.42276925 -0.551037 0.44110882 -0.6397437 -0.1922814 -0.21826456 -0.12542959 -0.72162247 -0.05157569 -0.30735612 0.11539784 0.050268397 -0.8836424 -0.6414254 -0.13625795 0.29441425 0.5565885 0.3264525 -0.08092761 0.17991374 -0.2272803 0.93652093 0.10674693 -0.2988039 -0.04291381 0.27140605 -0.23830873 -0.45101306 0.1484699 0.67625046 -0.3678085 -0.54588544 -0.36167413 0.5154413 0.08425808 -0.03638603 0.20294699 0.37932172 0.5257429 -0.25959158 -0.555754 0.004430035 0.09229649 -0.09669732 0.33881056 -0.1470755 0.25690427 -0.8380021 0.65777385 0.35295963 0.06503164 0.18541026 0.025858462 -0.15722325 0.5632075 -0.13938943 -0.102566354 -0.12938866 0.07460293 -0.43482798 0.22907217 0.034910604 0.43651116 -0.3102976 -0.22503188 0.28581718 0.5280189 0.025061797 -0.26072115 -0.08092072 -0.439144 0.425911 -0.22892836 -0.068745285 -0.42237356 0.09436856 0.009377211 -0.18530871 0.10483192 0.6992641 -0.5480301 -0.44354838 -0.11687909 0.21801296 -0.15822873 -0.15693481 -0.03277704 0.21363427 -0.2522591 0.20843971 -0.07112385 -0.3990664 0.4147914 -0.040130865 0.19488199 -0.0628186 0.18348941 -0.575419 0.60201424 -0.03818962 -0.18231715 0.3157673 0.12217831 -0.69626576 -0.11457598 -0.48398516 -0.08591417 -0.40696076 -0.2649877 0.19882149 0.42819625 0.075060725 -0.052545793 0.64275134 -0.46659777 -0.6684182 0.0856567 0.23659995 -0.16073734 0.45083135 -0.40697795 0.37427413 0.12165859 0.3152934 0.57021236 -0.0017599612 0.3836014 0.6998593 -0.11891784 -0.72641194 0.53219104 0.19292748 -0.2318101 0.4201128 -0.15362653 -0.17899652 0.0077540427 -0.24881747 0.24707714 0.31485257 0.08907314 -0.30088216 -0.42109287 0.096042275 0.07124582 -0.27335826 0.5933163 -0.11484139 -1.0870388 0.7097793 0.4741322 -0.63286227 0.33609053 -0.16026706 -0.21339361 0.14185482 0.22053109 0.38777506 -0.0056375638 0.2142559 -0.05302795 0.15698087 -0.1185634 -0.013564233 0.05239647 -0.24749406 0.1454263 -0.25049806 0.53273416 -0.63144755 0.47161126 0.005655162 0.039548654 0.5633086 0.55365753 0.4242888 -0.23089692 0.56584233 0.15885532 0.51404905 0.17033131 0.33785313 -6.558746e-05 -0.0061324537 -0.31946015 0.58878434 0.4503891 0.062294297 0.02978684 -0.17763457 -0.3665077 -0.20654425 0.43555623 0.08005296 0.34952247 0.41723138 0.043361105 0.8476237 -0.02660437 -0.43821943 0.58551776 0.22391748 0.89615405 0.67644566 -0.6665034 0.10708234 0.112558335 -0.7410196 0.012205757 -0.18060693 -0.3523789 -0.114456266 0.12010321 0.42629272 0.693814 0.25224763 0.27501506 0.13783671 0.04496938 -0.3800919 0.5426343 0.21607323 0.17528878 0.028361365 -0.9654635 -0.5855319 0.2721123 -0.53755146 -0.37070972 0.49972326 -0.0025734454 -0.91622204 -0.47932833 0.16086408 -0.22718272 0.9399988 0.417191 0.14574978 0.47127378 -0.12016761 -0.07666383 -0.10995298 -0.31868798 -0.16400485 0.26228482 -0.5135327 0.24287395 0.07531433 -0.49325642 -0.063033015 -0.35343608 0.6088467 -0.20343074 -0.42328125 0.30811313 0.02427348 0.118972465 0.2312447 -0.6113899 0.24324389 0.40067315 0.18319371 -0.44657356 0.064112484 -0.2880645 -0.3675838 0.2960965 0.8190017 -0.48013163 -0.5186657 0.4089949 0.048325084 0.37118888 0.30443275 -0.4203133 0.25100362 -0.25064695 0.63836724 0.32070756 0.24402732 0.07428974 -0.3297439 -0.30658364	Beryllium oxide is a beryllium molecular entity consisting of beryllium (+2 oxidation state) and oxide in the ratio 1:1. In the solid state, BeO adopts the hexagonal wurtzite structure form while in the vapour phase, it is present as discrete diatomic covalent molecules. It has a role as a carcinogenic agent. It is a beryllium molecular entity and a metal oxide.
5459954	0.09863448 6.8613243 1.5289059 -1.7105443 0.5079026 -6.809378 -4.273962 3.737496 0.21051809 0.9903598 4.5531964 -3.8561451 0.22371963 3.778713 1.0792961 -1.1955289 -1.8710219 1.2922325 -8.320639 3.3393292 -6.519788 -3.572099 -3.4183223 -3.088536 -4.6190643 1.8193042 -0.8187624 2.9465678 -3.4038332 -3.918502 -0.2980125 -2.1467702 0.46551627 2.4043958 3.6252506 3.1294684 1.4138643 3.2105606 -1.4190766 0.22777894 -3.8327918 -0.54194057 -2.036705 -2.6275585 -3.5143573 1.2855471 3.6765792 -0.092886955 -1.5282216 0.6222536 5.869117 -0.70364946 3.7106595 1.8975147 3.0266647 -2.2273333 0.903201 -0.8007803 -4.913023 -2.7642765 -0.0725085 -3.4382594 3.0972307 3.9699702 -0.09017019 0.36499786 1.6342618 -0.36619663 0.91338706 -0.57454324 -0.24639001 4.4464374 -3.4466562 -0.894179 -2.0398655 1.722136 -5.147626 1.5012794 2.0896988 3.7564478 0.16129616 -2.3808124 1.0846355 0.29744044 -0.97319543 -1.4894704 6.4735336 2.6302443 5.163307 -0.18292086 -2.8661792 -2.3862295 0.10737701 -1.2988305 -1.2941384 3.6478982 2.5120595 0.9086615 -1.2534868 -0.4608413 2.156589 1.2979748 -3.4774833 -3.631808 -0.15873148 -3.5903773 0.3759184 -0.4608928 1.2678246 2.808084 -2.2694786 -5.205738 -2.272037 -0.66056615 5.876404 -0.4320458 -0.5345595 -0.21088345 4.322385 2.2985003 4.370985 0.012246229 -9.1154175 0.42802465 3.7380857 -4.3733425 6.1622386 6.1645293 1.2760555 2.880998 3.7085538 1.3744761 -4.88865 2.0776434 7.027343 0.60840327 2.0418937 -3.1351047 6.960448 3.168356 -0.18589826 -0.84371334 0.31199396 4.295655 6.8908005 -6.764125 1.1705694 4.616858 -4.3988776 1.4684441 3.7960906 2.2068524 -9.17644 -1.9237219 0.85395753 1.0474797 4.9314384 3.7716842 4.3360147 -3.327974 -1.788347 2.5705333 -4.2452197 -2.9409404 2.815064 -4.6996503 5.943873 0.08132476 -2.843041 0.9594857 0.10532868 2.9560893 3.7628791 -3.5853453 -0.6992435 -1.6196704 5.3996725 3.3832319 2.1616437 -3.3259284 -0.2674915 -0.5693295 -3.3006356 -1.0083283 3.7809024 -2.0891564 -0.11582479 1.1508175 1.9427117 1.0412974 5.9113455 5.2128305 0.026395395 -1.4881434 -2.4305468 0.3080761 1.7074454 -0.9002209 -3.0436082 -2.5067375 -0.5876925 -2.8013434 4.5836062 2.6851406 1.8825241 3.2228863 0.02329421 0.97209376 5.1160154 4.422921 2.4707186 0.8714592 0.55695033 2.280076 0.0930323 1.7494041 -0.60349613 3.3334165 3.7560613 -0.5896975 -0.4022962 -4.65846 -2.1169236 0.71640927 -5.314732 -2.956018 0.36367458 -1.415076 -1.098352 -0.6677932 -1.8428745 4.372516 -0.13310726 -0.64904314 2.4720097 -2.054531 2.9304352 -0.67631507 -0.037836224 -0.5926201 2.082469 -2.2431393 -1.2443905 -2.7599378 6.581135 -0.041804332 -0.4527421 0.9044323 0.14741406 1.759061 3.4100232 1.7404135 1.5618665 1.1835972 -1.8467203 0.8723952 1.8793643 -5.831198 -0.5650943 -0.13289624 0.8708095 -1.0120449 -0.3657226 0.26684806 -0.26370698 -0.6951335 -0.020046651 -0.33446032 3.189007 -1.4932722 1.4547284 1.6968801 0.38864735 -0.19940679 7.7799134 1.9541974 2.338266 -4.195018 -0.25160354 0.56954515 1.745548 -3.3314843 -3.7715547 2.1604207 5.805301 -3.8193748 0.15730217 -0.7687874 2.1518736 -1.2993922 4.789552 0.49680778 3.9086812 -4.8121457 0.48751646 -2.4864135 -3.5783677 1.6450253 2.6375546 2.502351	D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate.
5460662	1.0893395 1.8796806 -0.018994391 -4.2972116 -1.2958298 -5.5875216 -0.13109012 3.4115036 -2.0363543 1.1884456 2.5595493 -5.9573317 -0.26589167 -2.183173 -3.637091 -3.4593923 -3.80268 -0.3239165 -4.255642 1.796456 -5.844128 -4.9971504 -3.5127327 -4.6324654 -1.3728497 3.3493164 1.0429177 0.79418623 -2.0591419 -4.6162887 -0.95078516 -3.4879198 1.2450489 2.5739422 3.157692 1.6200142 -1.7790838 3.291972 0.16476487 6.5792027 -2.1767924 -2.1672873 -0.4595605 -0.24086729 -4.4759893 1.8870895 -1.4379694 1.2124805 -3.1786563 2.000998 4.371986 0.51144 0.51622427 2.4838471 2.7735972 -0.48520878 2.1197991 -1.3851403 -1.2263861 -0.86852556 -1.1485755 -2.7231488 3.054593 3.5366695 -1.9665717 3.3548257 2.1309075 1.1348009 -0.15926015 0.24820736 1.7228236 2.759009 -4.2626123 -0.80985105 -4.122141 -0.191365 -1.4601389 0.1213501 -0.80350465 3.3204432 -4.4569597 -3.3647847 -0.8793361 1.4593742 2.3630795 -2.1508517 0.59583867 4.2518907 1.1752188 1.0835207 -1.1389045 1.2007036 -1.4142246 1.1733496 -2.1592975 1.5884526 0.9007094 -1.2988969 -1.99341 1.3072765 3.1656117 1.5457388 -2.0720017 -2.4055524 -2.753873 -1.34662 0.43008775 -0.5598876 -0.41659138 1.3169967 -1.7218806 -1.4124637 -3.419344 0.6916162 2.4426467 -0.9510256 3.1767945 0.3194496 3.6128056 3.1240895 3.063372 -0.8714144 -4.592712 -0.81217194 -0.023391217 -2.866067 4.2324843 5.8521767 -0.17660451 -1.2495784 6.1226707 -0.51461446 -2.325549 1.9440252 3.5304763 0.10570664 0.17329143 -0.038993284 6.878147 -2.1206462 -0.3489361 0.08700501 1.3092835 4.2045317 5.7984204 -4.7100987 -1.0705335 3.694785 -1.2680569 0.9777541 1.2254654 0.3810978 -3.9224927 -0.3554312 0.058337662 1.4948184 4.8215065 2.4523344 2.1511836 0.119773 -4.034993 1.3173785 -0.82370824 -4.409703 1.2991307 -5.45245 4.8790636 2.2927747 -2.0861764 1.439339 -0.52503943 2.9455247 0.31807753 -0.13296326 0.36386865 -1.8373592 6.5634136 2.9407556 -3.1184878 -7.7739573 4.371767 -0.49092227 -3.8163757 -0.014499906 2.9215956 1.312687 -2.158819 -0.077686235 3.1597517 3.2701259 4.199455 5.707304 0.63169533 -2.2850182 -3.7444324 1.7760844 0.4489034 2.1563995 0.5868931 -2.3551335 -5.167556 -1.2160685 1.6014056 1.9045794 0.8975096 -1.6652566 2.6858728 0.6762824 2.9167755 2.145485 -0.5430318 -0.16075103 -0.6552317 -0.16386126 1.5494566 0.7200041 -3.587953 -0.5253435 2.5003192 0.5413632 -0.9218292 1.4642031 -2.9890954 2.0242548 -7.957248 -0.45475033 -2.2935083 -0.83496416 -4.6608596 3.0903566 -0.54963547 3.975936 -3.4756975 -2.622787 2.2597256 0.02867809 4.1290727 -1.4986587 0.6243673 -0.3188768 2.4428685 -0.5161318 -0.6538741 -0.88170785 1.4789544 -2.075427 -0.7959954 0.5589105 -2.099495 1.1398156 3.7205129 2.0778816 -1.2003193 3.0018647 -1.9824388 1.1189035 4.1557217 -4.980405 1.3593423 -0.2627588 0.62226933 -3.1419926 0.9427663 -0.1621974 2.299476 1.4491174 2.2517583 1.2414314 4.300306 -1.8394063 -2.7139888 0.5050222 3.6697576 3.5655794 4.066227 -0.023783032 1.7571254 -0.5590225 -1.4708261 -2.1506367 -3.36879 -2.1607757 -2.199186 -0.5706096 4.6439714 -1.3439143 0.9434887 0.41024894 2.3408885 -0.58966416 7.6572056 0.60871994 2.9674237 -2.520574 -1.0642258 -4.615726 0.33994082 1.0197804 3.4892097 1.9341663	2,6-diaminopimelate(2-) is a dicarboxylic acid dianion that is the conjugate base of 2,6-diaminopimelic acid. It has a role as an Escherichia coli metabolite. It derives from a pimelate(2-). It is a conjugate base of a 2,6-diaminopimelic acid.
107970	0.3628344 3.0441144 3.131826 -4.718242 0.980626 -3.9526453 -3.9272494 4.5814795 -4.8272786 6.130958 4.105768 -7.070789 1.7490621 3.4729123 0.71261066 -3.3650727 3.3681006 2.563822 -8.860418 0.91761506 -5.8108153 -3.5122907 -1.2968817 -11.287708 -2.192308 4.192265 0.7298809 8.308468 -5.292667 -3.5641873 -0.40184888 -2.057595 1.8686036 4.452713 3.5387106 4.226819 -0.12856257 7.713839 -1.5430821 4.1401143 -3.4685137 -5.3709493 2.464979 -2.9385378 -6.1977224 -0.46655923 3.071595 0.70668644 -1.4912128 5.3056583 4.013308 2.9335935 3.705739 2.676631 0.6838467 -0.9670377 -0.013894081 -2.6460094 -1.1153315 -3.2610493 -1.4827031 -6.3156247 1.4526881 7.283202 4.1668754 0.34750214 -1.3151331 -1.346499 1.7391753 -0.040416986 -0.5337362 0.6342201 -4.564329 4.101682 -1.8544708 -0.5894837 0.14080755 5.403892 2.347431 1.889339 -2.22947 -1.6383083 1.9703525 2.3265114 1.4646617 0.016105909 4.5942993 2.4229145 8.12233 -2.3118818 1.087057 0.73129636 2.2111883 -1.5758964 1.3057098 -0.7177142 1.3697191 1.0463008 -0.4561435 4.815312 3.7065735 3.3878357 -3.83193 -0.97877383 -1.7654485 3.6022394 2.720197 2.8363845 3.585191 7.0644712 -3.9504235 0.61784637 -6.7024 -4.0903 3.3714778 -2.750623 2.1990592 1.4549527 2.730999 7.268719 5.6162424 1.8258338 -7.301545 -0.96074015 3.1584032 -9.155801 4.4287753 7.612088 1.4029185 5.0786347 7.82653 -3.1705368 -5.155068 3.6154091 6.324967 1.0104781 0.53050673 1.0869333 9.781342 0.37838545 -7.6539836 1.4514621 3.199853 4.636145 10.320266 -11.770442 -4.621621 7.125636 -8.8510475 4.600221 5.746918 -3.941726 -6.6976275 2.5646393 -5.6770186 3.6464553 5.26133 7.107395 8.684884 -1.9161689 -4.5876064 0.7297465 -4.7831135 -6.1201234 5.5353513 0.7241247 8.902972 6.0724406 -2.4178436 2.0616698 2.7633836 5.464601 2.3293288 -0.6556882 -0.0440481 -3.2252758 10.469524 2.4895442 -10.272057 -6.527501 4.7897015 -1.7126217 -4.387264 -0.31646255 6.1734166 2.1275144 -1.9126496 1.4926944 2.3335936 2.688929 5.493923 5.3272943 -2.0777154 -0.73309016 -0.5702473 3.2981398 0.43857917 2.7988503 3.2082987 0.6870645 -3.905637 -5.268301 2.7236536 3.1839042 -0.16231512 -4.0486875 -0.7761081 -1.2187406 2.5143163 1.4463904 -1.7435149 3.9767098 4.0559063 -3.8418336 1.7624638 1.3911414 -6.472542 2.684258 5.201143 -3.0124185 0.11294458 -2.906026 -5.9678907 2.5922565 -13.078668 -0.28617728 -0.42141438 0.08991196 -1.2430934 0.8223671 0.32222056 5.1931124 -1.731971 -3.3007007 -1.3300062 1.2499374 6.042235 0.57789254 -1.6991752 0.83376515 0.65364397 -3.1997728 0.9403315 -1.5582857 2.7310262 0.7499549 2.5637705 -1.4945245 -4.44254 4.696213 4.35192 4.6839547 2.1716626 2.7110124 -1.9300524 -2.378613 4.4070907 -7.313547 -3.6286979 -4.860553 -0.32552662 -3.7736976 -2.9885664 -1.4302415 1.3842583 -1.4485397 2.9231794 -2.0087962 5.3632426 0.3361989 -2.259896 -1.0331867 0.103634864 3.373194 7.7094665 3.0849247 -2.279613 1.1043487 2.4253855 -0.7208837 -5.5274043 -5.262632 -6.3515263 -0.022494256 7.8590145 -0.9349241 1.8669682 -0.3241115 6.840617 3.7896674 5.777929 1.2471387 7.3789406 -1.6656342 1.9660423 -6.7187867 3.0507636 2.4810603 4.3909693 4.4257593	Fingolimod is an aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position. It is a sphingosine 1-phosphate receptor modulator used for the treatment of relapsing-remitting multiple sclerosis. A prodrug, fingolimod is phosphorylated by sphingosine kinase to active metabolite fingolimod-phosphate, a structural analogue of sphingosine 1-phosphate. It has a role as an immunosuppressive agent, a prodrug, an antineoplastic agent, a sphingosine-1-phosphate receptor agonist and a CB1 receptor antagonist. It is an aminodiol and a primary amino compound. It is a conjugate base of a fingolimod(1+).
6950476	-0.6780544 1.5088755 -1.0745504 -1.9038322 -1.5726389 -3.8821063 0.7244451 1.330326 -0.8770123 0.6140266 0.31959832 -3.5257268 -0.12347852 -0.5189543 -0.39125928 -0.804848 0.40596107 -0.6753454 -3.5792172 2.230437 -2.4198623 -2.9675908 -0.52779067 -3.0340285 -1.1548334 -0.23682812 0.86875385 2.3348079 -1.4387231 -2.5445304 -0.33608025 -1.5742718 0.1461477 3.2396998 1.6326623 2.5026183 -0.92028517 2.4694982 0.013787143 3.131764 -1.7761878 1.2848699 -0.14883158 -0.5656936 -3.3117194 -0.062324546 0.37675917 0.9654063 -0.5572856 2.8644881 2.118808 0.987777 0.45799446 1.9682946 1.2677612 0.21034452 0.21261272 0.61582893 0.40550685 -1.3752964 0.12690294 -2.9644942 1.7229782 3.1421807 -2.4131877 1.5033624 2.298406 1.2025008 0.75799036 0.6084198 1.1239119 2.3469946 -2.5096564 -0.28347167 -1.209115 -1.6033045 -2.1332097 1.0519058 0.12274001 2.0185695 -1.9769282 -1.3342175 -1.0510507 2.4590604 1.5258882 -2.839909 -1.4653709 1.2737952 2.4184022 -0.11122449 -0.59952664 0.23617437 -0.22850342 1.9807404 -0.41063002 1.3825362 0.046236813 -0.44311857 -1.6303165 -0.65862125 0.8277214 -0.7157788 -1.903989 -1.7014896 -1.0252404 -0.42556763 -2.4969206 0.24446782 -1.2013172 1.2986852 -0.8963078 -1.2815672 -2.1732085 -0.3251678 -0.28423327 -0.9678323 1.185001 2.4953444 0.5481571 2.3304124 0.37204716 0.58821505 -1.5876358 -0.9795767 -0.037429534 -1.2900379 3.6372356 3.0908456 -1.4427953 -0.37248486 2.7976017 0.49139562 -2.7736719 1.4372153 2.3214724 -0.043034546 -0.4933114 0.87376595 5.8395505 0.19223139 -1.4348904 0.042063117 -0.9298307 1.7548678 3.4698102 -4.3697987 -1.7354053 1.5314345 -0.96686536 0.743795 -0.08220035 -1.3181069 -3.4728174 1.0247064 0.6994222 0.16803852 3.2546353 1.9051526 2.7299304 -0.5821982 -3.4697108 0.47922832 -0.15500708 -2.1051884 -0.74338996 -2.5282235 4.574509 1.902064 -2.0408874 0.19218244 -0.12248274 2.2205262 1.712763 1.3085599 -0.99293023 -0.5048329 4.1745496 3.2391887 -2.6195772 -3.129475 1.7776124 -1.5799093 -3.027665 1.1556199 2.2148726 1.3696283 -2.3256736 0.44484895 1.3258045 2.1757805 3.364121 3.0214186 1.2551982 -1.3529241 -0.6519484 -0.022285685 2.5155914 1.2873312 0.9554955 -0.76233315 -2.8946793 0.2507129 0.6437143 2.6807003 -1.3160603 -0.7433587 2.127599 0.23537979 1.9703561 1.9501884 0.79051954 0.023452997 -0.14024472 -0.76202506 2.1621456 -0.19790319 -2.3977804 -1.2265121 2.613274 -0.14925934 -1.1349422 2.0784256 -2.3761952 2.4007518 -3.7171488 0.43081743 -1.7657751 2.7995684 -2.1969194 1.5740131 1.1818398 1.6563977 -2.1181588 -1.0386451 0.95640635 0.4335757 1.5359411 -0.0845373 -1.7805947 -0.9051772 -0.58695126 0.9173427 -0.15479109 0.4396908 0.7323711 -2.0518978 -0.6002189 -0.5056163 -2.4244018 -1.1511064 3.0972035 0.88115877 -1.5854154 0.80505085 -0.87533253 -0.29318097 2.1473217 -1.075395 0.048955977 0.40342942 0.38948327 -2.4677222 -0.2090641 -0.44476378 -0.35646003 1.1947441 1.7318672 -0.5124372 1.113774 -1.6701751 -0.4416793 -0.4264563 1.554476 2.3662312 1.9725275 0.34583506 -0.9233784 -0.92710114 -1.2127533 -1.4309151 -2.9388309 0.88734794 1.4124372 0.37036294 1.8753023 -0.62449634 0.40442148 -0.2087685 1.6098984 -0.23840584 3.9187434 -1.3162761 1.9980505 -2.5371163 -1.5361949 -3.62104 -0.4310926 -0.89794713 2.3783185 1.85214	(S)-methylsuccinic acid is a 2-methylbutanedioic acid in which the methyl group at position 2 has S-configuration. It is an enantiomer of a (R)-methylsuccinic acid.
5283564	3.692914 7.734871 3.8796597 -12.932819 2.6417468 -8.3644085 -5.3057055 8.428911 -10.168479 5.4254775 10.319412 -12.582442 1.6647581 -4.9136004 -2.2409196 -6.207481 -1.967778 8.184658 -15.720117 -0.4398209 -9.276402 -6.681709 0.033998102 -20.070679 -4.107007 12.21108 2.3506799 12.301249 -8.989956 -8.798707 2.9016483 -8.774559 -1.96779 9.369219 11.509028 9.886392 -7.8488007 20.80034 -3.9091587 11.396711 -3.1662943 -15.1213665 -0.9045032 -2.879881 -15.190571 -0.11202442 -4.272964 6.001873 -1.7123032 11.297238 10.92953 6.6855288 9.624964 8.417005 7.357835 -10.933757 3.2874043 -0.3708877 1.0696287 -6.0284023 -2.6369648 -17.043116 3.5843368 19.248297 9.149865 1.0335187 -0.09554419 -2.182997 4.2089186 -3.9771636 -0.5187943 -2.6542032 -7.356585 8.273055 -4.006419 1.2911816 -2.2836478 8.847694 1.8682843 2.35087 -11.653744 -2.6908393 1.3278053 12.131639 3.8225276 -1.2448786 5.008533 4.4045887 19.468664 -8.842101 4.561814 9.387474 8.026281 -1.9911653 1.8564551 -0.38167182 1.3554054 1.0386719 7.0483003 11.8800745 8.702427 7.247345 -8.031694 -1.5156705 -12.023985 7.486102 1.3538971 4.5220675 5.662149 13.670251 -8.71766 7.426454 -12.83013 -3.706367 2.5200431 -2.3460624 -4.5824566 7.645846 9.612532 15.508046 18.233088 6.4327807 -10.211935 -0.16042791 7.4330425 -22.810747 11.575293 17.630596 1.003327 9.830676 17.78668 -9.657054 -6.37549 7.105117 11.132996 -5.324041 6.4418807 3.3647575 21.541168 -1.116791 -10.035961 1.9350574 2.5995865 8.672887 17.563772 -23.953793 -8.163246 16.991747 -13.435501 1.7941841 4.686923 -0.7783555 -11.035168 5.556655 -8.435564 4.714817 8.467316 16.255045 23.103619 -1.8469212 -15.562107 3.8066268 -8.6983185 -12.010427 12.618157 2.4528663 9.820789 13.566366 -7.16318 11.472747 5.4056063 15.245407 -2.4330292 0.79957515 -4.864119 -0.78235114 22.424246 9.774909 -20.01326 -21.52059 1.4051719 2.4553351 -8.4454565 3.4165647 11.896375 7.487403 -2.923971 0.07685189 8.826472 14.527237 4.4482446 19.737677 -4.7954106 -1.7638961 -0.12188026 2.8470864 2.1185632 10.599792 8.800037 2.0961845 -8.430661 -1.6255903 5.426604 5.372274 3.244331 -11.926861 0.73805046 -0.13948837 1.0108917 0.5172276 -5.785959 -1.1331034 8.683509 -14.169942 0.32740825 -0.29367113 -10.663303 -3.3919785 12.896792 -6.215302 -5.224461 10.012604 -7.3525705 7.8633833 -27.517712 3.9009554 -8.743391 0.67202586 -10.704739 12.616925 -0.18518807 2.265055 -8.621003 -7.061551 2.1231284 -0.47163147 16.311756 0.9383755 -8.199132 0.8494605 -1.497395 -5.6517944 5.989123 -4.635676 6.861323 6.5298014 2.6953645 -4.839839 -7.0296116 13.113312 10.046049 -0.6553012 -1.4407597 4.3284335 3.102667 -6.913986 10.5742 -10.355792 -11.153909 -6.7486396 3.328942 -9.227161 -1.852614 -6.719408 8.821641 0.14372408 2.8862875 -9.073565 13.164534 -5.723118 -7.79789 -6.4818344 0.79704344 3.4078662 1.8314987 17.961264 -6.3217783 -5.259154 11.730989 -6.2514315 -8.595598 0.1511305 -3.9882338 -1.772884 15.211655 6.9695606 1.6189681 -0.789052 11.2073 9.562024 13.409537 3.636588 10.348784 -1.6570212 5.085689 -11.592936 7.487561 -0.07800454 6.8642874 7.2416587	N-hexadecanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a Mycoplasma genitalium metabolite and a human blood serum metabolite. It is a N-acylsphingosine, a Cer(d34:1) and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid.
90659789	-2.7060091 30.55713 14.07902 -21.143497 -2.855381 -60.36171 -2.1530628 8.601306 13.870144 17.785854 16.456284 -27.006227 -19.615807 4.8039007 7.3105674 -10.1882515 12.316005 -9.868759 -76.3974 30.168266 -27.376211 -52.02529 -30.23561 -39.65683 -24.067759 22.614992 14.500114 34.178955 -8.436776 -29.489433 11.884466 -22.82779 1.3928127 36.573284 53.20581 16.909771 -23.716925 53.358124 -3.4743812 15.322759 -31.990797 -3.823489 0.76931906 -3.545316 -28.646627 -0.9613952 -8.4341755 27.2863 -12.179967 63.328434 36.56804 0.78821087 36.3399 19.294273 43.28188 -9.128252 -1.4660304 31.331738 -7.1969333 -14.894247 13.002895 -41.946907 10.064709 46.76257 -7.301509 -1.1919962 17.941582 5.2392826 5.570748 -20.949724 1.0035465 9.110902 -39.987247 18.016727 -5.783909 -11.916075 -42.78146 37.843204 4.488882 13.473096 -41.799168 -24.209557 -10.684526 24.361141 22.547005 -13.976016 27.384787 14.849171 48.618656 -15.6097975 3.8886304 9.486301 8.673117 10.644406 -3.580959 -1.9805466 23.438131 4.7622933 2.0571847 4.0947413 38.169636 4.7313585 -45.52662 -9.158907 6.181967 15.629931 -8.805339 10.19491 8.676215 35.323826 -28.572973 19.758266 -11.073564 -7.869829 42.33827 -26.431522 -18.196884 25.538298 38.64354 39.420353 40.273296 18.685593 -42.53857 -9.644849 30.84841 -72.90915 52.76998 48.75745 -28.280296 33.208855 21.94711 4.5626206 -48.452232 50.872795 68.66982 -0.78960043 16.013786 -2.844389 75.6636 31.482655 -32.02548 -0.8438318 9.644322 25.6557 75.43579 -58.914795 -28.92679 62.637726 -43.686646 5.795113 19.41568 13.9572315 -41.982193 17.935041 -3.0931237 19.627966 58.74405 48.99124 77.75768 -14.315504 -65.471466 1.8613074 -35.237095 -16.850475 26.290453 -5.241788 81.0932 34.377274 -40.134907 16.324898 25.261593 45.342274 21.165573 -7.4198995 -16.75324 0.73380363 72.01072 51.696644 -36.43889 -34.714714 -22.834871 4.3131 -38.434288 12.003099 20.079416 5.8875422 -0.10802037 -14.333654 24.992887 18.203709 26.48849 39.863865 4.005948 8.861536 4.6008334 22.666555 15.328993 17.787676 19.358866 6.7235155 -11.193127 -0.75010663 21.868382 39.972805 19.014277 -18.792814 2.1057978 -2.0745096 1.9787791 19.479176 3.7637131 -8.421234 -7.176076 -24.811956 -6.581242 20.521267 -22.828539 -6.91811 32.78746 -18.259016 -8.660583 14.939756 -15.026189 37.120277 -53.731556 -16.179577 -34.05208 17.1213 -8.778677 34.781975 1.4083354 11.736683 -7.451582 -8.3236885 3.1266897 -0.21083906 43.660538 1.7979262 -49.033478 -21.118801 -4.27774 -6.8592434 5.375039 -13.502883 30.534016 9.064379 3.717148 -21.156174 -18.588297 12.9050455 26.67971 7.8971353 -16.040127 21.544197 16.026144 9.40876 16.431898 -46.70271 -26.815292 1.107553 -12.098446 -30.08613 4.526877 -11.179107 16.209698 -10.317456 21.629885 2.7097478 44.85309 -19.177044 -4.9149675 -3.7929344 -1.0840178 9.055515 41.849087 57.492287 -15.704264 -23.719347 29.275267 8.23504 -12.290978 -1.6844354 2.7307887 0.19439176 44.464905 -13.331955 -14.407161 -5.5426025 43.755863 16.988228 36.493523 -18.562298 61.808846 -10.967625 12.854943 -59.45732 0.30124235 -11.459989 32.93612 23.244114	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:0) is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid.
122391282	-0.4098799 3.7827044 -1.90603 -2.6940994 -3.1517258 -4.250251 -2.1830773 1.893506 -0.11221716 1.8582184 2.760468 -4.284853 1.1555214 3.6922896 -0.108588025 -2.8048365 5.012843 0.50292623 -7.4723706 2.1515038 -0.9347658 -4.385373 -2.4323523 -2.3516545 -1.4946793 -1.2654297 0.5689142 5.8440742 -0.8922547 -3.6234393 -0.16614377 -3.8311696 0.5051105 4.1775227 2.5562472 2.2918134 -0.6331982 3.018459 1.4084287 2.0268764 -1.1922269 0.004259154 0.8732864 -3.9614542 -2.8364146 -2.7719498 0.6669619 -0.42606926 -0.53470147 3.303017 4.51375 0.23426974 2.3960285 4.2037706 0.9195955 1.5360456 -1.637076 -2.279826 -0.4217403 -0.98074186 -0.66594195 -2.4612203 -1.759676 3.5191765 -1.2009091 1.0358255 3.591738 2.400457 1.7050052 3.1651537 1.9351038 1.1535199 -2.0709412 0.55704004 -0.7190628 -2.84959 -5.04815 4.918469 3.7751722 5.9347296 -2.45603 -3.196728 -0.5345719 3.6543257 1.8792236 -1.3153713 -0.027464122 -0.9507767 5.6753626 -2.4673235 -1.1428623 1.3388723 0.6554995 1.7537404 -1.6501863 1.3636112 2.9291458 -0.3324151 -0.23374532 -0.73723817 1.8004302 -3.8446445 -5.7542033 -2.0805154 -0.20676106 1.2130749 -0.2624269 -2.6958208 0.43706077 1.4821374 -1.744076 -1.1943969 -3.2999868 -0.11473666 1.495775 0.6272815 0.48178148 -1.4064529 1.9969497 3.6466954 1.8577081 -0.4351244 -2.3983848 -1.3021233 2.2526965 -5.112394 4.445286 2.006284 -0.4173025 3.0252707 4.0397468 -1.3344022 -5.1861377 2.1893618 6.1844807 0.9899953 0.7170468 1.3057661 5.979564 4.569563 -1.9125712 -1.6680053 -2.1221066 2.931227 5.0320106 -4.6507797 -2.5005615 3.0792704 -4.908166 -0.58958495 2.356997 -0.35898975 -8.810702 2.1965718 -0.22441426 -0.3940034 5.018724 3.3212702 2.241774 -3.5947335 -4.654287 2.3059833 -0.9686277 -3.826817 2.1277344 -2.5273516 7.0267644 4.294237 -4.3793902 -1.1643704 -0.37212718 2.7093594 2.26515 -0.047196485 -0.7020814 -1.1338973 4.8432336 2.7333217 -1.6519969 -0.1569858 2.1724293 -0.9489378 -4.2102537 -1.177422 2.1551437 -1.0153369 -5.9594984 3.3338978 2.036764 1.9749124 3.0205998 3.9344914 1.4048898 -0.8918419 -2.7268903 -1.0129807 5.521028 0.7772207 1.102828 0.6336355 -2.8094802 -4.3013387 1.9012647 4.6005125 -0.17967778 -1.0548383 1.4590213 -0.6306238 3.228942 2.3125594 0.09570068 2.7810752 1.2535287 -3.565614 2.252128 -0.09733613 -1.98093 -0.32977965 2.6417477 1.1484976 1.2173905 0.02927035 -2.4618335 2.9709778 -6.533327 0.07799694 1.40501 -0.48612958 -1.5126015 -0.45766535 3.2253087 2.3496392 0.18522081 -3.132802 1.1126446 1.7758317 2.4561234 -0.91857326 -1.1561356 -2.4901721 -0.6742312 -1.6073426 -3.1841702 -0.66860116 0.0543609 -3.1899018 1.8538456 0.17775786 -1.9487784 -0.6161508 3.7283673 2.4512367 -1.1292882 0.22495049 0.67620623 0.7251966 3.490788 -2.433095 0.026741536 -2.9718533 0.7781521 -5.3695416 -0.85409236 -1.0502744 -1.4605033 0.6490685 0.9327747 0.5357258 1.8831936 -0.6950475 -1.1752857 -1.1827728 2.2972136 5.761274 2.0964706 0.113430575 0.637771 2.1394093 0.55925125 -2.2608387 -8.009828 -1.2413161 -2.5411844 2.204521 3.496808 -1.9737269 -0.62649536 -0.615661 4.696699 -0.15921845 2.917131 0.73560584 5.224561 -0.39441454 1.2044226 -4.5774364 3.7005122 -1.1514788 1.2817314 5.3099914	Agglomerin F is a butenolide that is the methyl ester of 4-(4-hydroxy-5-methylidene-2-oxo-2,5-dihydrofuran-3-yl)-4-oxobutanoic acid It has a role as an Aspergillus metabolite. It is a butenolide, a methyl ester, an enol, an enone, an olefinic compound and a polyketide.
5282152	-4.8171134 8.034075 1.8703089 -3.2572267 0.96331567 -22.912971 -4.1828465 2.6749566 9.627457 3.5124276 6.645384 -12.540682 -8.130429 19.082561 12.139509 -1.8126271 9.889313 -6.229293 -31.07277 13.501737 -9.194282 -17.01258 -7.00929 -9.1488085 -4.6643767 1.7169038 -0.9253483 11.41818 -1.8788154 -6.5335617 0.98757434 -1.3683943 6.976965 10.310776 14.169835 3.3336964 -3.2663486 9.621946 3.0762043 -2.4386232 -10.642946 3.5770493 -3.553258 -6.7022467 1.2278672 -1.7883265 8.046476 0.75579107 2.3831663 24.077251 11.431006 -2.516472 9.917108 3.390021 10.075609 3.07573 -10.515364 2.7129812 -6.0842853 -1.5631686 -0.66221833 -8.474128 -2.4547772 4.5619793 -4.441962 -1.3862807 3.6943204 6.1051016 -2.5353172 -1.5439501 4.5421085 1.6273562 -7.887966 5.186184 -2.598731 -9.78788 -19.967512 19.725418 6.8307943 9.273587 -5.224744 -9.735326 -2.700331 1.9595982 5.046799 -2.45887 6.2912087 -0.8545258 14.8703165 -7.8149333 -2.5070107 -8.358305 -1.5974274 0.82231665 1.7109945 -3.471057 7.2900343 3.4456697 -4.0757084 -2.2610288 6.3099174 -8.634662 -16.98938 -1.2970407 13.665953 5.360671 -0.87528557 -3.2785084 3.3284087 1.3223913 -10.526031 3.4767127 1.9286971 -1.9854678 19.096249 -11.652092 -2.5122106 1.247049 11.307602 12.670839 11.918894 2.917877 -13.984737 -6.3386135 12.013253 -21.372805 16.390944 11.177333 -15.760595 6.8177004 1.3895191 3.9047053 -15.938239 11.019415 27.098063 10.656554 1.7405128 -7.356638 13.507977 18.421183 -10.04673 -2.9316905 1.3268988 7.9796596 26.852427 -10.056277 -7.1983356 11.674077 -15.796634 1.9761888 16.744328 -0.5053076 -21.039928 5.1999674 -5.8992915 7.4008045 19.309923 7.9205055 12.977636 -11.992377 -14.892937 2.326276 -7.0955067 -3.6552727 14.848058 -4.7459683 32.08499 9.892853 -9.440124 -4.9247293 6.0020657 11.192773 11.663811 -4.5480833 -0.3878658 0.042068638 12.428399 8.554835 -5.8153715 3.4783196 -4.5731134 -1.02186 -17.419706 -3.7357492 3.9138334 -5.8774776 -3.710188 -2.2959046 1.348073 0.5420141 10.505373 2.7503414 2.3003511 6.369872 -6.9896846 3.9314117 4.5915093 -1.2637807 -1.1577153 -1.0298609 2.8655803 -9.418266 6.0162067 12.888218 1.9748791 -0.78357124 -4.717255 -1.5788478 4.207185 7.939063 -0.9283601 4.4031734 -6.1063714 -2.8501449 -0.2679038 7.6328607 -2.0043042 6.271339 1.5065292 -9.466396 -0.05289361 -10.870876 -5.2052655 3.3958812 -8.473377 -9.169233 0.74517477 -1.9257727 6.786374 -3.5942862 4.4403696 11.492939 6.237368 -1.3029586 -7.7313576 -0.6255806 6.792967 1.0498416 -10.463265 -7.36455 -2.2454286 -8.90503 -7.3142204 -1.152705 8.722962 -0.0030878112 5.4085546 -6.046338 -4.4952235 -0.73322785 3.9956942 9.049043 -1.1686459 5.7285795 1.5852653 6.749533 2.9467704 -16.976326 -3.4688597 -3.6201663 -6.3236346 -8.676163 -3.6442819 4.625677 -7.3640294 -2.85939 4.169911 3.5055063 7.926336 5.0495257 5.4412675 -3.5506263 -0.45050463 11.917389 20.948547 8.601595 3.813793 0.3474009 7.420682 3.2862737 -7.961374 -10.513105 -3.2540193 6.86756 12.870908 -11.097356 -2.1029527 -4.3869753 17.480669 5.3207464 1.9469376 -3.315122 19.686323 -3.2018752 5.9547257 -13.832153 1.0354717 -6.318893 7.5526514 6.1995554	Luteolin 7-O-neohesperidoside is a disaccharide derivative that is luteolin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antibacterial agent and a metabolite. It is a neohesperidoside, a disaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It derives from a luteolin.
14077841	8.574417 7.2224236 -1.2595217 -9.84161 -3.041949 -9.696573 -8.557129 4.3174186 -3.2907932 11.645392 9.78073 -14.61635 0.045737743 7.6078825 -0.0356261 -2.445425 6.215826 0.7400871 -14.167679 5.1841373 -13.671514 -10.51352 -9.218621 -12.984198 -11.684623 8.89451 1.4636517 23.941467 -6.9527884 -10.181283 2.8994179 -1.8288984 -4.2801867 10.647696 16.990948 4.502203 -7.49061 15.9541645 -9.613292 7.477931 -6.4763236 -6.1238475 11.222587 -2.1569057 -10.630467 -5.8276935 1.6193603 0.9630865 -1.5961266 12.109471 11.635285 -1.3509327 10.74705 2.7784402 6.5744014 -0.93369544 4.0270257 4.135275 -1.1603937 -2.6110895 3.417109 -18.391966 -1.7845095 22.505325 1.5060515 -0.83409584 1.8558635 2.6043334 5.7980075 -5.397608 -6.117213 1.8368514 -10.135991 3.9443219 2.0643651 -5.6043587 -3.66884 14.793519 4.8828883 6.6355805 -9.485546 -1.3922024 -0.10968055 14.226643 5.3325357 -8.644608 8.105187 -1.8630658 24.694767 -11.156236 5.4792843 3.9856925 1.9616349 1.0399196 -1.7657182 5.3671837 -1.1396489 1.4703945 0.5333916 6.1879954 4.428624 -5.115935 -12.329247 0.64227504 -3.793538 9.473967 -7.0086727 -7.3585296 -3.5300713 16.273691 -12.862697 6.4832153 -3.4794846 -0.8580326 5.7836413 -5.9413414 -1.1465002 3.7049713 10.843571 16.173988 13.906358 7.3798776 -8.60129 -2.2751403 9.806442 -24.38936 16.361519 14.082586 -3.2058597 12.950302 17.475859 -5.947978 -12.8055 5.569595 12.218673 -0.33408463 8.968988 7.8479476 19.657696 5.6270533 -13.610394 2.5382004 0.19334853 9.10621 9.496204 -20.012638 -9.802041 13.61025 -12.181882 2.333071 -1.7668047 -4.260212 -11.929509 5.7495613 0.41547656 -0.22749712 9.26828 14.077765 18.817234 -3.10741 -15.433618 3.8363922 -11.795089 -12.24075 -5.438401 -1.0000855 11.790285 10.225168 -8.567875 3.9916532 2.3423357 12.44413 -1.9162875 4.3300076 -5.1837897 -5.0261626 10.803009 14.456873 -15.829494 -12.231019 0.12109898 9.133074 -9.73086 0.80272424 12.604525 4.9519925 -3.5521367 1.5707505 8.099729 13.738227 8.682649 18.863636 2.0869038 -7.2044272 2.0866053 1.4521297 7.1491175 7.966918 7.521001 5.991852 -2.1921513 -1.2097465 10.531037 11.403267 6.19853 -0.73801893 4.5525165 0.18844895 1.814945 6.8032913 -4.018337 -5.0917153 -2.158193 -14.651497 0.6949385 2.579731 -4.9655924 -5.610568 6.074487 -2.6468678 1.8513445 -0.99375 -9.516365 4.236707 -15.941212 -4.831274 -8.52403 2.1324134 -7.010248 14.410563 0.21908055 0.70974344 -0.45000118 -6.9857216 5.009247 4.138249 14.581742 1.3297138 -3.0544498 -6.479266 -8.077373 -3.2993898 1.2181461 -0.10941079 -2.2777789 3.458786 1.4243383 2.473242 -6.6406016 0.17412448 7.843375 0.27294976 -3.3275683 4.150701 0.6857974 4.8132634 10.629779 -9.881952 -4.768355 0.07025264 -4.4107065 -1.8569317 -5.8698316 -3.7965684 0.40479255 -2.8755069 1.5197988 -9.12659 11.791785 -3.6964884 -6.5656257 -7.42905 -3.709683 9.381728 8.724741 5.691825 -4.324189 -5.3678446 5.5341287 -11.80486 -15.802443 -4.151201 -3.154402 -0.07099992 9.365855 -3.9339247 -9.9994755 -3.0207262 14.892984 9.153103 10.778837 2.7675042 17.684422 -1.8898487 -1.7524433 -18.911427 5.6544476 -3.7234206 4.1598024 9.400312	Cholesteryl heptadecanoate is a cholesterol ester obtained by the formal condensation of cholesterol with margaric acid. It has a role as a mouse metabolite. It derives from a heptadecanoic acid.
86289872	1.3376144 3.9797432 1.4006832 -7.6168127 2.0626688 -5.87136 -1.2312834 6.2803583 -5.180317 3.4878252 3.5416002 -9.895362 -0.8495929 -3.3441994 -1.8525243 -3.9640844 -2.2640834 4.771271 -9.265035 0.5932847 -6.3433537 -4.921354 -0.34573317 -14.317962 -2.4544597 7.9457397 1.2467177 8.385644 -5.879759 -5.286498 1.0775571 -4.835775 -0.87143767 6.309368 6.6681433 6.5994973 -5.9291244 15.008052 -3.2636511 7.84547 -3.766349 -8.323924 -0.60426176 -0.9992714 -10.636465 0.15431698 -2.9624484 4.0391607 -0.5303123 8.297977 6.174087 4.33325 5.4876785 5.213524 4.50921 -7.3241935 2.2342513 -0.3220492 1.4304873 -3.809373 -1.7418262 -11.590571 2.612235 12.161352 5.592171 0.07818663 -0.34436357 -1.1964452 2.20791 -2.006562 0.27673468 -1.2227746 -4.072488 6.8753257 -2.649347 -0.16426721 -0.47436497 6.334664 1.2971807 1.5628371 -7.8544116 -2.9645646 0.47252145 6.294551 3.028295 -1.6657966 3.7404048 3.8389566 12.294684 -4.9634123 1.8516356 6.30903 5.271483 -1.0842693 1.1817491 -1.1586541 0.17475224 -0.8533296 3.8935711 7.6086097 5.7588806 5.0186515 -6.117797 -2.1689072 -7.9725103 5.0428815 0.3085568 3.9719045 3.6528609 8.912929 -5.2205005 5.8290424 -8.0275755 -1.8533304 2.097556 -2.6086133 -1.039846 4.6919436 5.220663 10.348072 10.843118 5.0468144 -9.009871 -0.8200444 2.5335534 -12.679147 7.09322 10.924972 -0.72112507 4.652549 11.5067215 -6.8733816 -4.341131 3.922761 6.9628325 -3.2652686 4.244812 3.0145817 15.223137 -1.7837971 -8.466152 1.2010913 0.6301706 5.8596244 11.993857 -15.2319975 -5.8434544 11.065418 -8.033561 2.3713229 4.436496 -1.0740662 -6.9962726 3.3311846 -5.5183063 4.827658 7.846985 10.951842 14.850502 0.17308551 -10.17212 1.8291676 -5.689332 -7.7117987 7.169276 0.8872323 8.030487 8.75735 -4.0912423 7.4593782 3.6009176 8.579742 -0.08575228 0.20663631 -2.8364625 -0.6916644 14.258655 5.9967756 -13.124098 -14.130558 1.2716146 -0.017007127 -6.122077 1.5866725 7.3601556 5.0726967 -2.4767253 0.77179414 6.403786 9.430932 4.1196537 13.029202 -3.6035335 0.18501267 -1.3866179 2.8529797 1.4046935 7.010278 5.5731587 1.0619302 -7.8579645 -1.1337837 3.9226885 4.8064303 2.3321495 -8.991046 0.99723333 0.016451309 0.86792886 1.3249762 -2.541304 -0.21633199 4.722044 -9.402407 0.2797104 -2.0026958 -8.647045 -1.5795228 9.303073 -4.924562 -3.741764 6.1740193 -4.7185555 5.835779 -18.788895 1.4680758 -5.4678674 2.3660145 -6.6994157 8.172731 -0.3470783 2.2236664 -6.082997 -4.0387845 0.7179237 -0.16266498 11.405707 1.1967556 -5.0498843 1.1576486 -0.8964664 -3.9408336 2.7857513 -2.8049488 5.4288554 3.4521127 1.8145297 -3.0870252 -5.0265675 6.581472 7.4508 -0.6063397 -1.7084868 3.354193 0.5487104 -3.4821742 6.899288 -8.60375 -7.2413077 -3.6278107 0.8272253 -7.2417545 0.34555438 -4.0728216 5.238843 0.14787859 2.1475077 -7.310282 7.9200106 -3.7552862 -5.478895 -3.2074132 1.0365314 2.8299222 2.5441835 11.5491705 -4.869793 -5.7577004 6.0690045 -4.9220886 -6.3516755 -1.3132 -1.8387368 -3.3805716 9.164522 2.2291174 1.1728308 0.41554162 6.9210024 5.006833 8.003946 1.5254949 6.332459 -0.9757974 2.5340502 -9.604859 5.7803383 -0.8405028 5.999401 6.3954225	(3R)-3,21-dihydroxyhenicosanoic acid is a dihydroxy monocarboxylic acid that is 21-hydroxyhenicosanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 21-hydroxyhenicosanoic acid.
11146813	4.791525 8.434029 -0.8935269 -4.4206505 -10.776799 -13.046001 -1.7856554 -2.9533627 8.008071 8.971497 10.432524 -12.509746 -6.580145 17.183123 5.5119367 -2.2527444 15.85243 -8.079716 -22.158619 10.735286 -7.8365664 -19.870134 -12.539515 -2.1994867 -14.352586 2.263619 -0.5778194 20.304176 0.39264843 -11.7355175 4.204148 0.27783787 -2.3248918 12.636565 22.531425 1.1237167 -4.683579 9.536818 -3.5502388 0.6722447 -11.762712 8.684052 12.51244 -8.187947 -6.072133 -3.010041 1.4196981 2.7996209 -1.9161791 15.663071 11.325616 -8.487871 7.2986636 3.0264273 9.516758 11.226056 -1.2198753 11.664888 -3.9833345 -3.027622 8.240631 -12.524314 -1.7897216 19.771952 -9.712199 -2.051984 8.251956 7.34262 1.3688788 -7.656036 -6.47416 6.482729 -16.113474 -2.1105058 5.2286086 -8.046858 -10.275971 18.734016 4.7510037 9.922492 -7.954677 -5.1110005 -5.1230826 12.808405 6.9540377 -8.266826 5.784264 -4.9235287 19.104006 -6.3729615 2.6504126 -4.401679 -5.992498 4.0176506 -1.5666002 6.847108 4.913505 7.0996017 -7.451708 -6.135373 7.43173 -15.404251 -12.028732 1.0997691 8.3666935 7.7380395 -9.243094 -10.34115 -4.6619706 12.405232 -12.212133 6.2716236 1.5663006 -4.3902516 13.90713 -9.903712 -1.4331269 2.0736852 10.177579 15.196346 6.6201253 6.648275 -8.386723 -3.3494837 12.581301 -23.377983 20.416803 9.783446 -9.193087 12.949414 4.9034343 1.8841197 -19.798365 10.589823 20.70311 7.501587 5.04444 3.6703007 22.148796 15.08483 -13.089286 -0.40303612 0.31350318 7.25587 13.350221 -16.179255 -13.727542 12.771008 -9.5893955 0.1169454 -3.4614947 -2.8854227 -16.032265 6.6844287 6.6389503 -0.3110522 12.891867 11.071221 18.277317 -9.397746 -13.491097 3.556941 -9.139959 -6.174212 -11.602944 -0.81451553 25.842127 8.809555 -13.0995655 -3.413343 5.9649944 15.652357 2.716681 3.2849152 -6.7961006 -4.8783493 5.625695 16.460445 -6.072126 -1.4857781 -7.747564 4.762234 -15.122545 0.4908345 6.516094 -0.86489654 -7.808226 2.0180008 3.357946 2.6865406 12.650911 10.384524 7.692463 -5.9811773 7.905041 1.9773045 12.248109 -0.18829489 2.951022 4.4829206 3.0406427 3.8180454 9.137566 17.600813 4.8683376 4.5168433 7.7264695 -0.9219102 3.8280537 10.032735 2.4055834 -3.292549 -11.353518 -9.106266 2.6074488 6.6327496 -0.40536988 -1.4413223 5.4466815 3.2489882 4.08764 -7.140916 -7.637701 4.9218516 -5.009088 -12.69438 -6.3639097 5.3892646 2.9847584 10.046572 2.6532915 6.031831 3.8374379 -5.683266 3.2043324 3.9838712 9.44541 -1.1264949 -10.252394 -15.112807 -8.346689 1.8887933 -6.0202336 3.1797142 -3.9454868 -2.023439 0.008626334 3.6898172 -6.6309023 -8.31196 3.9367514 3.9704573 -6.104342 2.7691276 3.2742772 12.943535 4.9515862 -9.134661 0.8257656 2.041392 -12.673547 -0.63791317 -5.811475 1.7517825 -4.9135494 -5.822641 6.4747143 1.6350468 10.273648 -5.1323524 1.4840635 -3.0357823 -2.8164723 14.151615 15.375815 3.8547854 -2.3326066 0.34117153 -0.40628964 -5.1492147 -14.568989 -4.3592567 -0.4508774 3.3744087 5.391982 -10.137972 -14.906903 -1.2292073 16.82241 6.293692 11.188565 -5.101445 23.44531 0.25981686 -5.162278 -23.646132 -1.1667907 -5.1805797 5.4105005 9.36924	FR207944 is a triterpene glycoside with strong antifungal activity against Aspergillus fumigatus and Candida albicans. It is isolated from natural Chaetomium sp.no.217. It has a role as an antimicrobial agent, an antifungal agent and a Chaetomium metabolite. It is a triterpenoid saponin, a monocarboxylic acid, an acetate ester and a monosaccharide derivative. It derives from a beta-D-glucose.
25203146	0.17048955 0.89724463 1.319112 -2.9982593 1.3782945 -4.978059 -0.8995059 1.3512949 -2.7934322 1.6421052 4.7726035 -5.5445337 0.26888058 2.863944 -0.8240331 -2.6219602 -4.616791 -0.13471049 -6.672791 1.1317922 -4.3355703 -5.792612 -2.8399088 -3.390756 -2.615573 4.8193984 0.48437542 3.7525141 -0.9956874 -5.514443 -0.640304 -5.33025 -1.0133541 2.2351537 3.5751984 3.7063165 -1.8175489 6.1413097 -0.0491251 4.9863234 -2.72682 -4.1852427 -2.229282 -0.13141775 -4.9083385 2.7722023 1.9523556 -0.07479493 -1.1453028 1.4674933 5.1552973 -1.1329026 3.878711 0.20492399 4.216368 -2.0198002 2.582693 0.38767105 -1.726553 -1.8579504 0.5219661 -3.890507 2.8535438 3.3707342 -0.9159269 2.257598 1.6045629 -0.47431815 0.6657054 -2.9374576 0.29166862 2.4675002 -2.861292 0.8927095 -1.1503236 1.3200531 -4.1626973 0.29112574 0.16401619 4.2995496 -2.4701324 -1.4905374 -0.3843518 2.8836136 1.1765649 -2.9765577 2.9078498 3.0586355 3.052036 2.2879243 -2.0607255 0.24871957 1.6199579 -0.6840974 -2.1559498 3.7871747 1.1578302 1.2320663 -0.9670953 1.386823 2.1249647 0.7060107 -1.0500317 -1.708594 -3.8409612 -0.65890276 -1.4427941 -1.5302052 1.8382471 3.8221529 -3.5723827 -2.1182413 -5.0500817 -0.43043488 4.77522 2.810031 0.44182706 1.9163197 2.7385442 2.6261868 5.245034 -0.31537113 -3.7663372 0.28917298 -0.10858533 -8.65765 5.906328 8.041402 -0.8716927 1.543317 4.106503 -1.6845859 -3.0139315 0.58347297 2.0655787 1.3086679 1.3273103 -0.73168516 7.9104357 -1.3918066 -2.831162 0.995327 2.466049 3.5084991 6.4484587 -4.786798 1.363509 3.5275953 -1.8769159 0.27323374 0.82202375 0.28118318 -8.263842 0.44960847 -0.20880768 1.8905246 1.9640946 2.9818532 5.4357347 0.22693785 -2.6974936 4.6597376 -1.5075107 -4.6324162 3.2670934 -2.9145937 2.0135598 3.879973 -0.9703555 4.2544866 2.4398851 6.6074085 0.6867504 1.2938567 0.42628348 0.05757989 8.901533 3.034988 -4.000044 -7.243925 2.7346222 1.070321 -3.8875408 -3.057353 3.2180588 -0.1186876 -4.9863973 2.085279 1.6893516 3.8017118 5.976582 7.5429296 -0.8296074 -2.53021 -1.1130502 0.93346286 -0.4511111 3.2499392 1.6429298 0.07026085 -2.5124888 0.6897872 1.065606 -0.2984339 2.696529 -0.6601756 1.0986123 -0.5636727 2.7578015 1.3232827 -0.53005385 -0.518174 -0.60780996 -0.5238859 -0.77858007 1.6755716 -2.5334158 1.5567603 3.618459 -1.493275 0.13499972 2.5834064 -1.3614477 0.12393667 -6.061259 -2.2207847 -2.7174425 -0.30509612 -1.6288118 3.3269129 2.1190355 3.1751354 -2.4378037 -2.1295369 4.67523 -1.6367971 3.2370446 -0.82812154 -2.5132067 0.26519635 0.0077766217 0.3751594 0.5866219 -1.7803211 2.6549704 -0.54843926 -2.3031342 1.5603454 -2.4265456 2.0340621 1.9742793 4.3779345 1.0018448 3.6297643 -0.49776733 -0.6605897 2.4987032 -2.6284149 -0.21583113 -1.4802475 2.9933753 -2.4665933 -0.18799028 -2.3979223 3.3672335 2.5023415 2.5373535 -1.840329 5.2575545 -0.9355161 -1.7615564 -0.063503385 1.6364332 3.2622604 4.738004 1.6507109 1.0452578 -0.40999806 -0.8024558 -3.5789802 -1.3688774 -0.7672821 -2.401321 0.72458833 4.363364 0.9030643 0.702016 0.83957237 2.2972703 0.43872523 6.56107 2.5166693 3.4315562 -4.6191053 0.621513 -5.6604543 -2.9634056 3.2454104 4.026214 2.0220752	3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion is a proton-exchange tautomer of 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine having an anionic carboxy group and a protonated amino group. It is a tautomer of a 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine.
11067683	2.5778491 7.58153 0.92243785 -4.4467487 -2.0223808 -6.9601727 -4.8066983 2.601642 -6.123765 5.9337187 8.145035 -5.9774995 2.3329327 2.2263227 1.5130899 -3.797153 4.0054417 4.2560253 -13.052351 3.3757179 -2.3969147 -4.324963 -1.9393352 -9.108315 -5.198862 5.9553685 2.0776165 10.902262 -3.976437 -6.355485 0.5927457 -5.2354045 -1.8990222 6.3042 12.407657 6.208598 -1.5063599 9.12929 -1.4859048 4.469941 -0.92345786 -5.663101 -0.6857158 -1.2644799 -8.483332 1.6353103 -0.7261205 2.6107473 -2.574962 6.290872 7.182008 3.4010055 6.9284363 5.5909557 3.5500593 -4.6609545 -0.8188625 1.3959342 0.55153215 -4.055593 0.54753673 -9.460687 -0.27480343 11.589417 1.8202883 0.1697321 3.0732286 0.38724887 4.388988 -8.128735 3.229951 0.12538163 -4.866249 2.2057998 -0.6132692 1.7631192 -4.612063 8.0766945 2.4784577 2.1408076 -5.342942 -0.8996106 2.4083889 8.556967 2.2406576 -1.6611738 0.3502968 0.49951068 9.522053 -7.3859844 1.7899898 2.9822984 6.605919 -1.5520668 -1.4527583 -0.35848927 0.19249481 0.4438027 1.9347341 2.0504115 4.4793773 0.60002863 -6.3002067 -1.8826629 -4.1301727 5.3963795 -1.1316142 1.5223082 3.348057 6.56991 -4.81263 1.5469513 -9.204741 -4.3336744 0.8436941 0.071451314 -6.4132175 6.1852407 6.8772073 9.091323 11.171097 2.1831453 -0.24987611 0.19848487 7.549491 -17.27447 9.183865 11.824821 -5.6680155 8.180271 8.846008 -5.140029 -5.3569665 3.8696518 9.596303 -3.7482228 3.5347357 1.2255704 12.459683 4.486313 -3.068895 0.099264085 2.5468128 5.9079347 9.760359 -13.682995 -4.366213 9.829901 -8.276726 -0.8045614 -0.016665801 -1.2307367 -10.439058 2.7741647 -1.8068488 2.0181828 3.6124227 8.969848 13.821515 -3.798208 -11.887334 4.5683136 -2.5318859 -5.3078456 7.4318113 0.19875896 6.608384 8.890903 -4.338008 4.807753 1.2764425 7.806614 0.53901035 1.7706721 -2.355252 1.8637232 12.533086 5.1748915 -6.4728394 -5.3133345 -0.6738913 1.780792 -6.5148067 1.0997963 6.9018874 2.7872658 -2.7440643 -2.4857144 4.6954017 6.0825152 2.7970605 9.765997 0.31829923 -1.1054412 2.2886407 5.5096908 5.780877 4.0960875 5.4344187 1.973597 -1.185487 1.6447072 2.7794333 2.7079258 3.9061518 -4.65443 0.73027146 -4.3617606 1.9012848 -1.2705691 -1.1889756 1.4588835 4.4863205 -8.928932 2.9329264 -1.7348475 -0.7248392 -5.3689656 6.3751426 -4.345541 -3.1771147 6.996055 -4.888941 5.7820053 -14.861186 2.6248412 -7.981432 0.38454598 -4.624658 5.807632 3.401806 1.1674923 -0.7574085 -3.8262067 2.6967425 -0.93329084 10.170554 -2.1537924 -8.640242 -6.4066997 -2.973706 -2.0647821 0.7116742 -2.2771575 2.5938601 3.2953274 -1.0949371 -1.8830805 -5.1073046 8.11744 8.914847 1.3375056 -2.2984786 3.3930442 4.4426813 -2.885662 8.820357 -4.448535 -8.450198 -4.1800575 2.519668 -5.292534 -2.8166893 -3.2008154 2.2647328 1.2911932 6.61303 -3.710135 8.111314 -2.857553 -4.264644 -1.8983653 0.13500744 1.3685391 1.3715136 12.760893 -1.1761042 -0.39063632 6.2221127 -3.5148904 -6.040133 4.7833633 -0.96717 1.3501648 7.506626 4.4634705 -1.7676024 -3.4586842 8.55292 6.6320963 5.181255 -0.1512776 7.3257275 -2.227526 3.0211995 -4.712687 2.432109 0.17434359 2.1353908 3.1457171	(10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,8Z,14Z)-icosa-5,9,14-trienoic acid having additional (10R)-hydroxy- and (11S,12S)-epoxy groups. It derives from an all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of a (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoate.
6994841	-0.19850123 2.9641693 -1.4580458 -2.6016717 0.63631827 -4.3067403 -0.71121913 2.8302994 -1.6490786 0.60303 0.9585064 -5.519799 -1.2302243 -0.6239827 -2.1127098 -0.9792055 -1.3076228 -0.82149553 -5.684761 2.520139 -3.50126 -3.8644648 -2.1265993 -4.018194 -1.336647 1.910901 0.49799842 1.5088536 -1.7573875 -3.1914737 0.4930243 -1.4088856 0.5712079 3.4452012 2.5877454 2.3315382 -1.7785337 3.2088377 -0.5262238 3.1293108 -1.5095183 -0.7104327 -1.1754439 -0.49771082 -4.6564646 0.7420918 -1.4638813 2.037017 -1.217421 3.776625 1.3013326 1.109272 -0.013745412 1.1753786 1.5036318 -0.38282967 2.0395794 0.3926257 0.042778954 -2.621243 -1.3053523 -3.6839771 4.5444803 4.4228997 -1.6183318 1.7771509 2.1092377 0.9257431 -0.7412628 1.4376098 1.3747439 2.6255367 -3.1076777 0.7982507 -2.3095977 0.1266558 -1.1295087 2.252202 0.78204817 3.617849 -4.3849764 -1.3231224 0.2213556 2.4664824 1.9693012 -3.0345573 1.0748487 2.668754 4.4906 0.054178134 -1.014418 0.013153464 -0.9219768 1.1771694 -0.6268343 1.2344848 -0.6342629 -1.1418235 -1.1554128 1.6289006 2.5381691 1.6653229 -2.069876 -2.2985134 -0.54221416 -0.59687483 -1.2055001 1.6536896 -0.49398592 1.5445751 -2.0218613 -1.5743237 -3.1741664 0.09528946 1.4420838 -1.7175312 0.63474095 1.9925976 2.03073 3.1597836 1.2576369 1.5458169 -4.4269047 -0.35273224 -0.33210906 -1.9712203 3.862278 4.6406736 -2.266473 -0.29411238 4.589451 0.20593517 -1.8294814 2.1908832 3.3847528 -1.2272737 -1.6858853 0.9373883 6.441932 -1.010217 -1.4047513 -0.061930627 0.6136051 2.9032593 5.1130953 -5.1648326 -2.1401207 3.8235052 -2.9587438 1.5864116 1.6593299 -0.16275261 -3.1734595 1.7600077 -0.36156777 2.0576315 4.974734 3.3756585 2.8966136 -0.512633 -3.0058815 0.11364233 -1.0863547 -3.2007105 1.0607314 -2.3843439 5.730951 1.5663818 -0.89548457 0.7105358 -0.559637 2.7890193 1.266315 -0.8769626 -0.45426515 -1.053012 6.4219956 3.0427766 -4.563345 -6.4675155 1.8965054 -1.428154 -3.9952111 -0.16405599 3.97607 3.0657337 -0.79715616 -0.85366213 3.2808373 2.4062479 3.2768338 4.06399 0.2791928 -2.0294333 -1.4018259 1.6779104 0.5678582 1.7750212 0.86166215 -1.4046074 -2.840488 -0.8407322 1.3112098 1.2904062 1.4661534 -1.5763379 0.77892613 -0.07551452 2.0856051 1.4912142 0.8634088 0.6388923 -0.4222669 -1.0677022 0.14214452 1.0580211 -2.5095649 -0.59884125 2.8209274 -1.1127608 -1.1212702 1.2736392 -1.1794773 2.6417048 -6.920134 -0.6295235 -3.6622133 1.1957638 -2.8582554 2.9783108 0.14866537 2.7888384 -2.4845788 -1.7204111 1.610244 0.4243463 3.479229 -0.08270425 -1.3447244 -1.3704036 0.2331987 0.27177143 0.5416345 -0.1275185 2.50546 -1.4600747 -1.548431 -1.385955 -1.8139569 0.9450484 3.318353 1.5567483 -0.9150194 2.5360336 -1.1516674 -0.09412053 3.0922508 -3.9699588 0.31090295 0.9773111 0.44749975 -2.6880355 0.48751205 -0.6230225 2.6418273 0.52733195 3.3763566 0.05552739 2.994662 -1.7805614 -1.3099399 0.2721979 0.30744582 0.87878984 4.2417817 1.6074499 -0.7810184 -1.445992 0.027268857 -0.81412303 -2.8098848 -1.7070858 0.63476163 0.14032845 4.177203 -1.7467759 0.13227823 0.9178969 2.148122 -0.5119024 3.9786296 -1.0918111 3.4760268 -2.4178486 -0.9960816 -5.3356605 0.50687027 0.3542299 1.7875466 2.337734	Threo-5-hydroxy-D-lysine is a 5-hydroxylysine consisting of D-lysine having an (R)-hydroxy group at the 5-position. It is an enantiomer of a threo-5-hydroxy-L-lysine.
132282072	6.024817 22.126953 4.743783 -6.816317 7.1513805 -29.146849 -2.8172352 15.434449 9.411771 14.465221 13.954775 -14.482826 -4.6277585 11.865558 6.9719644 -6.9950185 10.143085 -2.1652217 -41.6272 17.650484 -21.953947 -23.728783 -22.367426 -18.477829 -19.753853 8.621507 4.260147 21.343073 -6.9749465 -15.494488 0.7753121 -0.6099183 4.559424 18.82935 25.518257 8.145594 1.8440479 23.845467 -1.1137352 2.709643 -16.979036 1.4008629 -4.1976385 -7.509509 -20.488379 -1.0537802 7.2565536 1.5804873 -1.7863908 16.728071 22.253937 -2.4833326 15.535863 10.328511 22.7803 -4.962042 1.5918232 2.379049 -8.926511 -13.265172 4.919263 -14.754756 11.575001 20.851942 -5.9903 -2.4639132 6.498434 3.1272717 5.9973345 0.7853415 0.37721705 9.599215 -24.865187 12.121429 -0.08821243 0.7594787 -23.1705 14.185927 5.519465 8.115355 -13.452614 -12.068929 -1.1834769 10.353535 4.0165186 -4.35273 15.023005 6.8005896 20.494703 -12.67478 -4.9105797 -0.8698193 8.503697 4.033457 -7.046942 -1.9167601 16.657648 -3.1796422 7.397761 2.1325264 13.665648 8.783963 -15.545726 -2.8901577 1.9945403 0.53216237 0.37884003 -1.0675138 7.4030027 25.512 -21.10493 -2.4505138 -10.661194 -2.6293015 18.92582 -6.394521 -3.9131336 3.7403347 16.643724 15.9577675 20.496311 0.4050464 -29.94583 -1.9859275 13.344671 -30.0678 33.987156 17.347263 -8.542931 23.5827 14.04373 0.6703652 -23.180212 24.770084 33.90032 1.9195449 10.467008 0.8271346 32.1419 21.276031 -4.9281507 -5.062661 4.6288247 18.250772 34.032978 -25.747538 -10.926765 33.33126 -29.350128 5.4958053 19.80314 2.3516307 -26.566668 4.890575 -9.633214 8.500866 26.691658 25.254877 31.278759 -14.496739 -21.688059 1.119397 -26.19015 -10.35393 9.873429 -11.26661 38.827816 16.253876 -19.764936 -1.5191419 10.435294 16.207726 13.720457 -7.338941 0.20242223 -6.825315 30.376776 13.73953 -5.0378585 -5.623571 -0.7417757 -2.1580782 -11.044734 -1.1164534 17.141445 1.5664401 -1.6199784 -7.088933 3.8198698 -0.7183119 18.506401 15.500477 4.082202 -4.429401 -4.432661 10.115161 3.0383034 -1.6852578 -0.8570481 -0.4190011 -8.928374 -10.422375 15.350222 20.905203 5.2367053 1.7633029 1.1220684 -3.7936783 10.565826 15.478873 5.246931 3.336226 -2.376687 0.084124655 -0.16838971 15.533233 -6.6846733 8.162593 13.839777 -3.5376117 -4.4965153 -8.643835 -8.9440155 11.333763 -20.184921 -12.872524 -9.959332 2.9263885 2.4159558 -0.67465013 0.35878736 12.83306 -6.7844434 -5.3550353 -2.4114313 2.7049756 23.339031 -3.2761872 -7.9551167 -7.643804 4.7449017 -0.84646416 -1.8529711 -5.17271 15.276695 -1.3793229 2.4028213 -10.819122 -4.3585353 -2.268946 16.608627 8.707784 3.5274932 2.8768818 -0.4180363 10.386256 6.11928 -26.428852 -8.316296 -2.1586442 -6.5540414 -11.404702 -4.729354 -3.4480777 7.9831114 -5.892299 10.645348 1.8473709 12.420377 -7.3346386 -1.4886844 5.930676 13.764744 -3.2830575 26.804733 11.248618 -4.734183 -16.981108 1.7424005 3.1388454 1.0673686 -8.531406 -7.0873637 0.31385994 15.11135 -13.668743 -2.5395489 -8.3133745 14.185917 -3.872114 15.012377 -7.019041 21.94732 -6.2170033 3.9766042 -23.3804 -1.7281557 6.8740735 9.160337 9.850683	Oscr#1-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#1. It derives from an oscr#1. It is a conjugate acid of an oscr#1-CoA(4-).
439837	0.5438208 8.271181 1.592973 -2.4394162 -2.0303278 -9.107077 -1.4942843 2.7848184 -0.1982935 2.5185103 5.3959084 -6.1279964 -1.7222689 2.2684686 -0.49301532 0.08736575 0.61761016 -0.74421746 -10.937216 5.452929 -6.0978317 -6.8690763 -4.414724 -4.1578474 -4.6490936 2.485571 1.4136459 4.472687 -2.5752003 -5.0865436 -0.30566508 -2.2191286 -0.54245865 3.6703007 5.439374 4.7970514 -1.0814261 5.1494017 -3.1507442 2.4592288 -4.349966 0.53894925 -1.9044017 -2.6788878 -4.4964523 1.8601223 1.5150945 1.4871436 -2.4116774 3.808916 5.4472804 0.85246426 2.179933 2.388775 4.919197 -0.52600795 1.3506823 2.0131657 -2.8999805 -3.3277054 0.06798975 -5.2996836 5.021518 6.5832453 -1.621686 0.6524048 2.7796545 0.58718693 0.10632725 1.689761 1.1016731 5.3351517 -4.697581 1.8443038 -1.6235017 -0.154203 -4.6446333 2.6197252 0.70050794 3.1999416 -2.7746012 -3.7714994 -0.57434386 1.3216445 0.6004885 -3.5485332 5.12003 3.6163635 7.2655587 -0.5050855 -1.1888713 -2.8530726 1.1169642 1.3400817 0.47781333 4.2780585 3.3494463 -0.16051333 -0.5604924 0.63311523 5.084359 1.7989951 -5.2956476 -4.5972714 -0.6739222 -3.9285526 -3.081329 3.4843318 1.199013 3.075211 -2.849691 -4.2376575 -3.0998354 -0.23865396 4.134152 -1.7030661 -2.7513566 1.5284837 2.3097706 3.3450267 3.2200563 2.3679502 -9.037859 0.27915466 1.218104 -3.397812 6.1328077 7.447814 -2.087535 3.0445657 3.9718783 3.134731 -5.36112 4.644552 7.9814606 -1.4532142 1.7631208 0.07543033 9.759127 1.3761839 -2.3286083 -0.27812266 -0.6016595 3.9850538 8.086266 -8.512956 -1.4677988 5.670392 -2.7776444 2.1504848 3.1866796 0.90832317 -7.6126423 0.41616738 1.0426592 3.0529327 6.5407643 5.9390936 6.706025 -2.1519392 -5.006437 0.79691476 -4.2728124 -2.939555 1.4097404 -1.2608049 9.36128 -0.17112112 -2.972152 2.0674894 1.3273191 5.9460764 3.7455363 -2.2627857 -3.3020635 -0.042221375 9.534863 6.492696 -1.4217297 -4.8437877 -1.8425965 -1.0249019 -5.4882593 1.4692233 3.575222 0.44888958 1.8286543 -0.6075055 2.6288314 1.4222822 3.275383 5.8927894 2.23702 -2.3986804 0.6543119 3.1403043 3.4842296 1.271657 -2.8674057 -1.9236956 -2.9669898 0.29323012 4.737694 2.858273 4.518967 0.5254432 -1.2914017 1.4489288 3.0394986 3.468367 4.048546 -0.9836747 -0.75271654 0.6493546 -0.60576236 2.5855093 -3.4147592 1.9803183 6.3637495 -1.7510625 -2.9341269 0.37515926 -0.16039848 4.1399117 -5.3447175 -1.9531767 -2.6929157 2.9085996 -3.3365502 2.3266926 1.3663833 3.1690745 -2.5551126 0.75852156 1.2333797 -3.3037617 3.0069318 -1.2896497 -4.130238 -2.8645906 -0.22378175 0.19004864 1.0431378 -1.2820779 6.7344327 -0.104012154 -3.3687556 -1.2848408 0.16635014 1.2374839 4.052525 1.6479732 -0.41953906 2.4765208 0.22061151 -1.0177189 0.76806056 -4.075972 -1.1151546 2.6945562 1.0049437 -3.7114449 0.25061092 -1.0075165 2.0053074 0.05997421 3.3289263 -1.0659156 3.006503 -5.187833 1.5514263 0.9358914 -1.4967986 -3.0554097 8.148942 7.3703923 -2.0784607 -6.6407237 0.27639204 1.0439537 0.8502376 -0.9210788 -1.5741574 0.74099004 5.918194 -3.256153 -0.5678302 0.5572524 4.5498214 0.9840738 3.5891628 -2.730629 5.7004805 -5.744699 -0.6327409 -5.4413867 -3.6032293 2.12325 4.597787 3.983286	L-sorbose 1-phosphate is the L-stereoisomer of sorbose 1-phosphate. It has a role as an algal metabolite. It derives from a L-sorbose. It is a conjugate acid of a L-sorbose 1-phosphate(2-). It is an enantiomer of a D-sorbose 1-phosphate.
51040255	3.6303747 10.320148 -2.307863 -7.5099325 -12.4208 -15.773439 -10.3058195 -3.2384307 2.936194 11.275054 14.561611 -11.044367 1.7485459 11.114718 4.1549726 -3.8097725 15.821487 -4.3336663 -22.206512 7.4072313 -0.2747459 -19.124918 -9.79418 -3.9435399 -13.363909 -3.7060077 3.5232272 24.851267 -3.027804 -13.587277 2.1830723 -5.3226943 -4.5773163 12.184815 17.224548 2.6479201 -2.6435843 10.904577 -0.62325716 0.8827787 -4.422104 11.869471 11.496714 -12.23532 -4.020672 -13.402344 0.85862625 -1.072049 -1.1674469 12.380297 17.906612 -7.974672 9.077859 5.03094 8.189173 8.382374 -6.4223304 3.2517781 -4.692958 -2.4104676 6.8642726 -11.380973 -6.1760015 23.75022 -8.886982 2.582677 11.750994 6.571684 9.47382 -0.91373706 -6.1740756 7.1746564 -16.906149 1.2593261 1.0728782 -5.421134 -18.651283 21.629946 6.4863787 15.165533 -6.762856 -4.590902 -0.89587206 13.623781 4.426184 -9.346547 2.9270945 -6.456987 21.422089 -6.1586413 -0.3795179 -1.6622441 -1.777169 7.845936 -5.087805 6.080425 9.645178 6.4072266 -4.0938907 -7.881382 4.7035255 -17.206442 -14.594821 -3.494392 6.877051 7.4911213 -5.9470224 -20.476297 -3.319611 11.249193 -7.6829743 1.557299 -8.08001 -5.0176067 12.987635 -5.8229146 0.14338621 2.6711564 7.167678 12.314061 3.932474 1.1541412 -3.0579371 -4.992976 12.458684 -23.727093 21.522675 8.086733 -2.2448714 14.054447 7.2302065 1.0728168 -18.085585 14.372237 18.153622 6.013058 2.1465318 3.2171555 19.32883 17.307562 -7.9458227 -2.2601833 -7.3426147 5.1682816 14.312196 -21.651709 -7.553508 8.797108 -11.381807 -3.3218555 -2.995169 0.10767582 -20.8642 7.452047 9.216775 -2.8543282 9.7205305 10.021721 15.916758 -13.533329 -16.5619 7.0104165 -3.7708073 -9.811366 -7.87282 -0.49871832 25.082567 14.835042 -22.050714 -4.9414062 4.676832 17.726213 4.6952434 8.2141695 -7.7210503 -8.1527 8.5878315 18.736658 -5.580191 -1.5912956 -2.728761 3.5109975 -19.276802 -2.4885378 3.0433424 -1.8746395 -16.061415 8.077539 4.2585797 3.849954 10.027808 8.857009 7.3080163 -5.9095798 6.3660383 -3.4431617 21.973791 0.47218663 2.7790973 7.6677356 -4.4825797 -2.630666 5.404809 19.70922 2.7954211 2.6638002 10.83028 1.7115462 9.570949 11.299867 0.658061 -3.2799692 -3.6664388 -15.754373 4.2072363 6.6197286 -2.6167362 -2.009022 7.1055856 6.434536 4.904488 -6.7905135 -10.344393 4.435897 -9.991752 -5.7463756 0.79962146 5.6818175 0.63688874 9.613835 9.036545 10.122022 1.9329357 -7.67948 2.5451396 5.2736692 3.4460325 -2.650695 -10.4438 -13.943717 -5.3041987 4.7650537 -8.245484 1.3019061 -5.419655 -7.242915 -3.0018418 4.4629326 -9.284925 -7.2450247 6.5807843 4.648278 -8.730848 -1.7223665 -0.0938205 10.143913 2.6610548 -5.801715 2.6663454 1.2633146 -7.317057 -5.3442225 -5.045843 -1.1857048 -6.576811 -0.6884003 -2.2634048 2.2301717 6.221983 -2.965533 -0.065764405 -10.318348 0.061672278 17.53869 11.0667715 -2.3895144 -2.3080335 5.469911 0.55286 -3.6641116 -25.446756 -1.2967963 -5.1738405 8.816623 4.842103 -7.129535 -6.5766535 -2.3256125 16.554996 4.0837736 12.843258 -0.50227296 23.079206 0.80003846 -5.268879 -24.338825 4.2303424 -4.621448 3.0526226 16.547085	1,2-diacetyltrichagmalin C is a limonoid that is the 1,2-diacetyl derivative of trichagmalin C. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an acetate ester and a methyl ester. It derives from an isobutyric acid, a tiglic acid and a trichagmalin C.
3356	0.627883 6.4280133 -1.9878007 -0.97187674 2.5733652 -0.6460123 -10.37177 0.09019203 -5.3364277 6.0797954 9.9939 -3.9428084 -3.0561113 7.554805 -3.2704024 2.1325495 11.45292 -1.7691339 -11.577755 8.298168 -14.269165 -0.6897132 0.8029246 -9.58411 -7.0070386 1.2476664 3.9444804 8.315742 1.3609184 -0.24081773 -1.9735767 3.9816713 4.976172 9.727429 -0.3340285 3.2937725 11.067819 2.7919474 -3.474026 -0.29780623 -7.2114706 -0.020891309 -0.4437514 -3.8741212 -5.093295 -3.758735 7.26123 -5.6123595 -0.70299304 1.0758905 7.866498 6.663433 6.013201 -0.6057617 -0.009373844 5.0905704 2.3984659 -4.693042 -5.7369847 -3.4181786 6.136658 -1.0968646 0.7134102 2.7157912 2.3270257 -0.21085387 4.789299 0.9006851 6.5017624 2.0176935 -3.5327785 7.1026983 -2.6037064 1.9683341 -3.203754 -4.7379665 -1.9254968 6.057789 12.558163 1.3776371 4.5240927 -4.9265833 -1.7542052 1.9622574 6.7052774 -6.863418 2.3948662 2.022678 15.643284 -1.378649 -6.9745255 -10.539498 2.5087903 2.9512298 -1.771954 3.9340956 5.2290797 -3.8329039 -3.330929 5.67507 4.9659653 -2.7689588 -1.4000118 -2.8150296 0.16153625 5.8091784 -2.983876 1.6489148 0.09421392 10.638204 -7.1092415 -2.6826513 -1.201921 0.19751105 0.5996246 -6.111238 -6.8229885 1.4391997 0.8616964 3.5155637 6.9493895 -6.11582 -9.36462 -5.187161 4.3135905 -10.970532 13.4977455 9.652327 0.93403584 9.1186075 7.703646 -5.0752735 -14.85758 11.127916 10.054785 6.4189434 1.2310746 -4.069689 4.0106235 4.6245985 -2.427867 -0.13943402 5.6043777 13.03592 10.268937 -15.713583 -5.221888 9.984002 -6.97765 5.0103264 1.4564586 -5.039764 -4.591069 6.223527 -3.3120286 -3.4311883 8.666328 6.7912874 4.665018 -5.774235 -3.1215289 -2.282609 -8.465938 -1.5981121 -1.4700861 -6.31281 13.1205225 2.6119204 -5.9692874 -4.9274387 -4.351834 -0.65865755 11.274277 -2.710998 8.914442 -8.04718 8.88372 3.6372313 -5.903643 3.5164258 11.6226225 2.236636 -3.9509501 -1.4106616 11.05183 0.40912518 -6.2111206 2.0970392 3.96067 5.3632746 12.6599655 4.8135047 2.7337897 -9.554253 -3.8535328 -0.35916966 3.2359126 -1.3501695 -2.7457154 6.3109794 2.4369802 -1.0209826 2.0755794 5.436516 -1.5773838 3.4264534 -5.1430798 -2.2360797 3.0742395 5.895488 -3.3532987 4.568759 2.4906774 3.3461456 11.766158 5.3923855 -5.6109357 1.4015462 -7.5716515 -0.3878677 8.965325 -6.3503494 -9.455204 -8.257787 -8.921168 -4.1369205 2.2381196 0.6131472 0.9437377 -0.43205118 0.6563051 13.700175 1.5175104 -4.622571 -0.40790445 6.882764 -0.9276136 5.6569815 2.5894752 -2.7737734 2.8067784 -1.4253274 -2.7602034 6.3166356 -0.55656487 -1.1855562 8.583254 5.2510896 -8.479434 3.365837 5.760001 10.244141 12.18529 -0.23283935 -13.075685 2.708123 5.4698234 -12.410949 1.8675218 -5.1205235 -4.5777593 0.21090743 -5.3618293 0.16689801 -7.230933 -5.899205 0.6596888 -0.76745445 6.2718873 2.3440368 3.913822 -0.85284024 5.8833346 4.7582765 19.556543 -6.6962585 -1.427929 -1.2356708 -2.591558 -3.2238116 -12.322142 -4.3668036 -13.206055 4.8477435 7.7113185 -3.598047 -3.4536884 -9.2509365 3.9678035 3.1912918 7.601802 2.5277243 11.246089 -2.95428 4.6259556 -12.578844 1.2046852 8.469206 2.8840365 7.3281927	Flecainide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid with the primary amino group of piperidin-2-ylmethylamine. An antiarrhythmic agent used (in the form of its acetate salt) to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart). It has a role as an anti-arrhythmia drug. It is a monocarboxylic acid amide, a member of piperidines, an organofluorine compound and an aromatic ether. It is a conjugate base of a flecainide(1+).
54690913	-1.5575347 3.197124 -1.7566497 -0.9823229 -2.4964967 -4.5304117 -1.4634504 3.992335 1.0483122 1.1960402 2.289844 -4.5945387 1.3008151 6.129481 1.2508081 -1.7741437 3.2620575 0.9642099 -7.242204 2.2266862 -3.2990713 -4.633722 -0.96541256 -5.4314485 -1.8026974 -0.07887009 1.0026193 4.940921 -2.5914178 -3.152904 -1.9279361 -1.6754133 2.9151075 4.240695 3.531305 5.9882536 0.2023155 2.7546134 -0.24510151 2.0028048 0.2908328 -1.360419 -0.6236937 -4.0474143 -1.4249339 2.2672203 3.1569684 -0.49626258 -0.84099513 1.4519603 3.8936863 -0.79655755 1.9594883 4.00174 0.6850095 -1.4554741 -2.6279883 -3.511467 -1.8191589 0.025746174 -1.3247945 -0.9388006 -0.7455116 1.9474983 -2.009481 2.1289709 1.231958 4.0107036 1.034788 -0.58790505 3.377829 0.59356904 -2.7124782 -1.5212755 -2.289918 -2.0750744 -3.5295534 3.7705646 5.0245724 4.7826853 -1.1699355 -4.9835744 1.3515717 1.5965893 -0.092507124 -0.8667547 -0.7275251 1.9440225 2.6027954 -2.4234564 -1.4541183 1.1425601 1.5845743 0.10910764 -1.1185266 0.80783075 1.1392215 -1.6790859 -2.1724243 0.20727006 0.2579872 -2.636093 -5.3470917 -2.2016098 1.1527302 -0.7669026 0.9793166 -0.79202175 0.7138618 0.7044887 -1.9140943 -1.3247782 -3.6123013 -2.0234396 2.6289191 -1.7081375 1.6242951 0.33284813 2.2484438 5.9734235 3.9581444 -0.042228848 -3.7528987 -3.211943 3.393392 -4.369592 5.3479176 2.8709521 -1.005037 1.9578252 4.285111 0.20389791 -6.2002234 1.4830333 7.2926908 1.8389118 1.5166277 -1.3030794 7.1698713 6.070038 -1.4984673 -1.9608788 -1.5501682 3.791963 5.1715646 -4.3627343 -1.8371676 3.1904578 -3.8246121 0.11064389 2.9159448 -0.4792298 -9.971433 -0.737704 -0.431594 -0.40154427 5.873985 0.71917444 2.4157212 -3.7420852 -3.9515731 2.3725178 -2.323982 -2.2635162 4.6020827 -4.433263 4.5785217 3.3371344 -3.0839803 -0.4224321 0.1862315 1.0687824 3.2773926 -1.93367 0.20519836 -0.9749037 5.1869555 2.2468073 -0.5028777 0.30782866 2.6764448 -2.316257 -4.3234906 -1.0319197 2.5436022 -2.4362872 -3.4043992 2.1378841 1.4183363 -0.5453824 4.5199623 3.5399013 0.8562031 -0.07535353 -3.5134196 0.86593324 2.7053053 -1.2159404 -0.7035376 -1.1720632 -2.537393 -3.6195364 1.7832475 3.0243502 -0.8433267 1.4989866 2.239701 -1.4093132 3.8448548 1.9439234 -0.42799053 4.3268266 2.16412 -0.8159651 4.492838 -2.223339 -0.26170006 0.49817646 1.6501107 -1.4501526 -1.1253281 -1.592014 -5.1452885 1.3425745 -5.4562187 -0.41184664 1.9275873 -2.332715 -0.11439401 -3.6184351 0.0750933 3.417296 -0.020355342 -1.2729243 -0.7862955 -1.1336286 1.1219254 -1.3884628 1.2294376 -0.4334978 0.77838653 -3.8591514 -3.0492346 -0.4978228 0.62373054 -1.9898055 2.7396586 1.7522807 -1.1787394 1.8806869 4.2539587 1.2879276 1.1758531 2.0988977 -2.0225034 -1.278457 3.880498 -4.3959084 0.9218669 -2.870414 0.78158283 -4.485788 -3.2292202 1.5034478 -4.3411937 1.5406538 1.6483008 -0.07203446 1.7738495 0.2856853 0.83497435 0.45054448 1.6227576 5.2251916 3.519338 0.80447215 1.9207377 1.4670354 0.43136513 -2.0097017 -5.161739 -1.8135701 -2.5672462 1.5753245 4.00244 -2.526257 0.8167849 -0.5320506 4.0435834 1.252573 1.6691612 -0.32445276 4.0164847 -2.1419742 0.65213037 -1.5715442 0.8760793 -0.45832038 2.45679 2.5086036	5-(2'-formylethyl)-4,6-dihydroxypicolinate is a pyridinemonocarboxylate that is the conjugate base of 5-(2'-formylethyl)-4,6-dihydroxypicolinic acid. It is a conjugate base of a 5-(2'-formylethyl)-4,6-dihydroxypicolinic acid.
440938	-0.921352 9.230941 2.2269785 -0.81786674 1.4353213 -13.7839775 -1.4595293 2.8717432 4.449815 3.7877674 3.0771594 -5.2407136 -3.8858507 8.085829 4.1939607 -2.462223 4.0967927 -2.4190674 -17.546041 9.112743 -5.4715786 -8.70174 -7.0845246 -5.684175 -6.416633 1.6052893 -0.029094875 6.439631 -0.23857303 -4.0102105 0.08710797 -0.027634017 3.6592488 4.75473 9.4071455 2.433046 0.22856733 6.70136 0.12198156 -1.1736634 -7.7235956 3.2498074 -0.7051077 -2.6935985 -4.3757195 -0.54084224 3.772904 0.87051684 -0.97706336 9.180768 7.570819 -1.6204829 5.6584816 2.0715666 7.1717443 -1.1410518 -3.083102 1.0522606 -5.544108 -2.3846629 1.1885335 -4.3081236 1.5183889 5.6883287 -2.4487596 1.3302975 -0.10062574 1.1066289 -0.19567482 -1.8240489 -0.052678853 4.5658174 -5.9581356 3.9228568 0.89132667 -1.9015105 -9.559832 9.213002 0.9800949 3.3979135 -1.8670504 -5.2033367 -1.497393 -0.24210662 -0.23526382 -1.2122111 7.1572866 0.16112289 7.61912 -3.2339392 -1.5704446 -3.2100775 1.2342353 0.46484813 -0.33397824 -1.3504031 6.099502 1.2368631 -1.1016177 -1.7037687 4.503161 -0.024591602 -9.656796 -2.0025787 4.3368416 1.5125582 1.5702784 -1.189297 3.8674693 3.1645055 -4.5392923 -0.1598161 -0.16515791 -2.4852087 10.214347 -5.941552 -0.6960087 1.4855931 5.3764534 5.5732636 6.19986 1.7244829 -11.391898 -1.1532246 5.2880864 -11.900458 9.336216 6.68088 -5.3288307 5.6898837 2.8850458 3.0266554 -9.1758795 8.020716 15.245643 3.993512 4.750216 -3.5932655 9.096251 9.082248 -4.2254105 0.7162433 1.1850526 4.1855164 15.860003 -7.796301 -4.2174315 9.485112 -9.445541 3.7073498 10.610344 -0.7816756 -12.294592 1.5794861 -2.2083964 5.4072223 11.5029955 6.1557302 10.692626 -6.246143 -9.054827 0.68591 -7.7406735 -1.8764985 5.2531633 -2.8060226 18.752851 4.2983637 -6.0341263 -1.4220476 4.715137 5.72332 7.95347 -2.951574 -0.09692839 -1.1848663 9.579313 5.4305396 -2.2627203 0.18424532 -2.1842084 0.31071845 -7.5175996 -1.0883538 4.2375984 -1.4955901 0.8757808 -3.5755777 -0.15506908 -1.5214251 5.942461 3.1378095 1.7816143 1.1988786 -2.4287806 4.236726 2.6081214 -0.49961448 -1.9855539 -0.10250383 -1.0035422 -5.5557127 5.7553363 7.608752 4.054068 0.7043729 -1.6955283 -0.2548838 3.7112525 7.2025733 1.5047383 2.112915 -3.6949565 -1.3465536 -0.6595118 3.6519141 -2.9282572 3.557042 5.5295973 -4.7273717 -1.6942115 -4.8434224 -2.5663614 4.5343776 -4.665322 -6.19245 -2.2128708 0.8781526 2.7050123 -0.92330885 1.0205882 5.2850847 1.2358458 0.9630724 -3.5189698 -0.9844105 5.2375975 -1.0585419 -5.4728017 -3.1139941 -1.8720666 -3.231101 -1.8805351 -0.9465419 6.019274 -0.3715423 0.20068662 -4.0869365 -1.2455662 0.45342052 1.9823167 4.116581 -0.9093406 1.5311995 1.4895937 4.123141 0.4144778 -10.732383 -3.5397868 -0.44973943 -5.2739024 -4.022402 -0.90321 1.3233597 -0.27444172 -3.6507308 3.2621799 1.1344135 2.804427 0.18662995 1.3911288 1.3754334 2.1195352 0.60307586 12.186967 7.089833 0.30815113 -4.21956 3.0422633 2.1188905 -0.12209755 -6.5429316 -3.974735 1.904485 5.746049 -7.08121 0.8869724 -3.1026397 7.5447702 0.8386803 2.0974052 -2.9242768 10.418759 -1.8855453 3.311188 -6.988037 -1.7761439 -0.45444524 5.1071506 5.558752	Salicin 6-phosphate is a glycoside phosphate that is salicin bearing an O-phospho group at position 6. It derives from a salicin. It is a conjugate acid of a salicin-6-phosphate(2-).
50993828	-2.2259636 3.236258 0.11161114 -1.5916823 -1.2058127 -6.642449 -4.367183 -0.33161324 1.1932471 2.5996091 4.488207 -6.526291 -1.3285887 8.545844 3.5369546 0.31101468 4.382074 0.23443025 -9.446723 5.33461 -2.615542 -4.441333 -1.9322878 -4.647541 -0.7872119 1.3386154 -0.8267553 7.4475813 -1.2956756 -1.965128 1.9355686 -2.1089933 2.3273644 3.9981754 3.436235 1.845997 -2.2713094 3.4423492 -0.69831944 -1.3696276 -2.3691547 0.7604897 -0.114093475 -3.9040701 1.7660177 -3.5928423 3.4979162 -1.497159 1.8123106 6.5655165 3.0771096 -2.6062088 3.5769627 2.1139426 0.8281445 1.521445 -3.3259435 -0.30644327 -2.5269704 -1.8179741 -3.076857 -1.9673103 -2.6787574 3.3509877 0.15002033 -3.7469285 1.9323072 2.348906 -0.8052425 0.90779454 1.4435617 1.7380512 -1.089292 0.07762425 0.1658843 -4.253876 -6.3523326 7.953447 4.8044086 4.5483284 -0.36347386 -3.0406892 -1.3123114 0.92181534 2.0742428 -0.7048672 0.8938749 -1.9969187 8.5840435 -4.6672816 -0.4262852 -1.5475992 0.11923292 -0.8983722 0.51876277 0.99171615 0.58116025 1.9832089 -1.6713096 -0.76857686 1.2062591 -4.758194 -7.044816 -1.0573275 4.07423 2.5196161 -0.800796 -2.7988253 0.9250305 2.5469997 -3.3303723 -1.3558278 -0.7855844 -1.7405928 7.16982 -3.7080896 0.06624957 0.2325871 2.5283248 4.7636437 4.758116 1.3658843 -4.720654 -0.5805203 5.7195272 -7.358159 6.325743 4.1981196 -4.3303747 3.5154335 2.6784601 0.5919356 -6.379399 2.0353637 9.395435 4.4741054 2.5442193 0.2417185 5.4253225 6.9660783 -5.2363305 -0.86859703 -0.8263738 2.9556592 7.4039197 -5.288193 -3.1915867 3.156357 -5.4569964 2.734785 5.156325 -1.0676404 -10.149915 1.5297999 -1.7125089 2.0869079 7.607119 1.5950472 3.8943477 -4.681605 -6.047222 0.9541172 -3.5325928 -2.39369 4.765432 -3.0662835 9.334285 4.085724 -3.3338735 -1.3077781 0.6090206 3.1318927 3.8952875 -2.2679162 -0.019339904 -1.5731446 3.4744651 5.018534 -2.9306774 1.5356936 1.0094036 -0.25813967 -6.0593147 -1.868944 3.1069613 -3.2222636 -1.5887531 1.2617687 0.92529964 1.7537389 1.7975852 1.1915594 1.4927583 1.3750681 -3.908583 1.921031 2.6116803 -1.6483723 0.31003797 0.3841635 2.5629902 -4.38461 3.4498212 4.4516 1.5893798 0.20137307 -1.7104611 -1.130414 1.4341633 2.457275 -0.26759496 3.2415335 0.28587645 -2.3422053 1.7701077 1.2743963 -0.9084158 1.883211 0.19916786 -2.4787543 2.1053755 -4.199113 -2.971548 2.2403882 -4.555292 -3.4956279 1.8162153 -1.331135 -0.043381702 -2.9299986 2.8097818 4.5443807 1.4681638 -1.6350615 -2.1184669 0.60182506 0.9388168 1.0067035 -2.7183495 -1.7673738 -1.2625545 -4.626502 -3.1927457 -0.3976928 2.093615 -1.0504833 1.9712386 -0.0033463165 -0.7131975 -0.06763662 2.59516 4.154596 0.7333476 1.2630565 -0.061439566 -1.0275986 2.4886825 -5.8831224 -1.0753609 -2.337811 -1.7376395 -5.3563848 -2.6484697 1.7096267 -4.5779285 -1.238243 1.2283509 0.8226239 2.2026973 1.1128695 1.1361876 -2.0428967 -0.35730284 5.7833138 7.4292865 0.679215 1.956216 0.89608866 1.4914432 -1.0780139 -7.044814 -4.0515122 -3.9770243 2.9651349 5.8152523 -5.220124 0.5955539 -0.25671038 7.3459415 2.0857296 0.30036956 -0.80499244 7.4410872 -1.9336014 1.9552859 -5.472383 1.4254544 -2.3384578 3.5249317 5.2950478	2,3-bis(hydroxymethyl)-7-hydroxy-6-methoxy-1-tetralone is a member of the class of tetralins that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, two hydroxymethyl groups at positions 2 and 4 and a methoxy group at position 6. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a member of tetralins, a triol, an aromatic ether, a member of phenols, a primary alcohol and a cyclic ketone.
6933154	-0.32481772 4.0995235 0.9483932 -5.1300745 0.20798433 -5.677885 -3.8885057 2.2633243 -4.3185244 1.3249588 4.4843626 -2.3902087 0.5464034 -0.34025544 0.26157114 -2.6670835 -0.38667834 0.42883545 -4.798178 2.9540732 -5.6658893 -3.5562468 -2.300637 -4.5817256 -0.5679025 1.198973 1.1080353 3.1554508 -1.1601233 -4.9905963 -2.3394728 -4.3659215 1.2358764 2.037263 0.13947819 3.1886988 1.7601492 2.819701 0.5404739 4.7380853 -3.573339 -1.1108834 2.0338063 -1.5952685 -3.9810593 -1.1146922 2.735722 -1.3709736 -2.9860587 2.5764086 5.571928 1.4844506 2.2864654 2.8717628 1.9008582 0.09832105 0.5236905 -1.7707201 -3.4981155 0.3619044 -0.098281726 -0.016729146 2.139907 1.8544917 -1.6190969 3.7336965 0.96421057 -0.10711286 0.4579332 1.2188993 -0.07127693 4.36162 -3.312672 0.07487619 -2.9758246 -0.49347532 -1.4857771 0.74905777 0.96603864 4.408789 -1.6250657 -3.2773433 -0.060878955 0.77366185 0.5274594 -2.1672356 1.4050903 1.8653988 3.5948994 1.1653948 0.18208492 -1.7415057 -1.2507842 2.301029 -1.475475 1.4407661 -0.47699916 0.13728875 -5.2010603 0.012829348 0.6525607 -0.08938682 -3.7239895 -3.6950386 0.5598055 -1.0020839 -0.26549038 -2.9093466 0.3294539 3.0026567 -2.4757693 -4.9751725 -3.6976523 -0.06509032 2.4715478 -1.8542732 3.2122734 2.0596857 0.2577592 2.6898215 1.715936 -2.2500079 -3.5816307 -1.0426102 4.812756 -4.9959373 4.171524 6.147879 1.7452435 0.55156946 6.431831 0.081820905 -5.1968384 4.734607 3.675202 1.5861082 -1.5087044 -3.5507195 4.337525 -0.26448578 -0.027569301 -0.3326224 0.8113245 3.8529153 6.7751718 -6.5197845 0.29428864 1.9671297 -3.4663448 0.7664118 4.543752 -2.566816 -5.240416 -0.03915713 -0.8111675 -0.25919154 4.308345 -0.04057674 1.9945937 -3.4058888 -4.598988 0.13136867 -3.1271427 -4.468303 2.1145935 -4.4429965 8.236152 2.518114 -4.173419 -0.3702764 -1.135664 0.7911776 3.10705 0.20998497 1.815141 -4.4024086 5.9227085 2.1174223 -6.19382 -5.829797 7.0652056 0.47737658 -4.306242 1.896751 3.1773093 1.7591375 -5.011492 3.134452 -0.5074403 2.175796 6.45843 2.3895655 0.2298652 -3.1014998 -4.15905 -0.86434686 2.5698454 1.9114965 -0.23179018 -1.6656364 -2.7631009 -5.8840623 1.306839 3.2393403 -0.18408398 -1.0805821 2.705994 1.348947 3.513922 3.3656433 -1.0535448 2.8326352 1.6717285 -0.12012782 3.7709947 1.0773475 -6.2386274 -0.4860472 0.36761928 -0.1365088 1.7227105 -2.4398868 -4.4169 -0.06790586 -6.0390997 0.54862136 3.228301 -1.0400016 -2.3242738 -0.2989834 0.8971596 4.153059 -1.6493763 -1.6055249 0.62500364 1.0380259 1.0030557 -0.2841566 -0.2901903 1.9656283 2.161167 -1.1896741 -2.0200448 -0.0047838837 0.5336163 -3.8563948 1.5496134 0.5589658 -4.485122 1.6764433 3.155228 4.274295 1.106364 0.14766134 -3.565837 -1.0975425 4.980818 -1.8842943 1.375021 -3.5256035 0.9940709 -2.4242494 -1.6435114 1.3147733 -1.9067309 -1.0014745 -0.850877 1.3828957 3.2185118 0.32117683 -0.36112842 -0.24297278 3.111334 5.710351 7.6414933 -3.5028229 1.381147 2.4742095 -2.7169387 -0.57525766 -4.716515 -3.6631465 -3.0889583 3.5708935 4.2203536 -0.05378443 3.2493193 -0.2399148 2.612797 -1.2484277 6.332588 1.1520833 3.6589503 -3.0396683 0.64420563 -2.628909 1.0640554 1.2135651 2.3649745 2.3194659	N-chloroacetyl-L-phenylalaninate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-chloroacetyl-L-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3.
15270795	0.36707345 7.6146903 0.5157759 -9.765432 5.5937715 -10.65443 -7.84223 7.375262 -10.258395 6.627106 14.921861 -10.207256 8.07595 2.1763206 5.8755326 -5.750193 2.4039924 1.5803572 -13.948095 6.910052 -8.479202 -7.525177 -2.1170294 -17.171322 -1.3886892 4.010088 7.9037375 13.095407 -7.32807 -8.271193 -2.0887237 -5.0899806 1.5107509 6.5313697 4.4129047 7.838111 4.013122 9.318759 0.1517691 6.0296063 -4.443367 -2.4187305 0.95557284 -5.005446 -5.31696 -1.4920882 6.5673485 -2.9699676 -3.5276132 6.5050225 9.94318 4.891762 1.5754976 4.5401435 -0.46100554 -3.7934494 -2.3280978 -0.66573924 -0.22589016 -2.1348681 -2.323014 0.359622 2.2144015 3.3418045 0.6402894 1.6292138 0.7432846 -0.26743796 -0.2870965 -1.2835311 3.9578679 2.0380692 -5.1455913 4.507587 -4.0612125 -4.051821 -9.248533 8.351342 8.569937 9.332392 -3.3144608 -6.9349637 -2.2647018 3.5495973 0.83092713 -3.3264534 -3.8151112 -2.1178327 12.398333 -5.441997 -0.24443953 -3.7019901 2.827435 4.3720574 0.5431082 -2.6837623 1.486631 -3.3172293 -8.551923 4.745899 2.3308167 -1.0879917 -7.9129586 -2.207311 1.3680239 4.0086474 -0.36917943 -5.735785 4.026576 5.4760046 -7.4249907 -3.9026074 -9.169109 -4.6814256 8.521456 -4.820007 2.3080616 4.7430773 -0.26966175 12.174471 6.765716 -1.8670206 -4.7977343 -3.3887365 9.713438 -12.747524 6.533578 9.607254 -1.4882362 6.5710087 8.676987 -3.772331 -9.685032 2.3430457 7.192062 1.1236807 -2.7277582 -7.041885 10.16336 6.800103 -0.566574 0.66625684 2.2077515 7.561324 12.580357 -15.924162 -4.904174 7.3953276 -9.575225 1.1003373 9.065745 -4.2901697 -9.384218 5.290148 -4.034679 -0.019082665 5.463265 3.6116042 7.1340594 -9.648315 -6.807494 -0.30254725 -2.927244 -6.8010497 13.449872 -2.47265 10.860324 9.430739 -6.8574643 -3.3948913 -2.1677248 5.4843802 4.428627 0.32902747 1.8882065 -2.8370621 10.818676 1.7138668 -13.254185 -5.685504 10.862993 -3.68091 -10.259515 -0.27569222 6.484887 2.8690252 -7.5506816 -0.84956765 -2.084837 3.4561362 9.827562 4.3887486 0.05878666 -0.81241727 -5.259105 2.687015 9.696348 1.1834824 3.415198 -0.98154277 -1.5422964 -11.12582 4.36421 5.9822845 -0.9837656 -4.8573685 1.8400937 -2.0996978 8.486856 2.24584 -2.6383343 7.474559 6.730771 -5.2769094 6.7340603 1.3890429 -6.0257854 -1.3067645 1.0098177 -3.2098982 2.489372 0.5478058 -12.2710705 0.80458033 -10.982831 4.338228 2.7847311 1.4963598 -1.0929505 1.0148028 -0.1605892 10.052041 -2.3082964 -6.4624667 -3.2420712 -0.86002845 0.014280543 -0.3922493 -1.1242521 -1.9519846 1.5592659 -2.0589962 0.28269044 -1.8954058 2.567668 -0.17456634 1.5687562 -2.3334787 -5.6090093 7.414718 7.217328 7.2128043 2.1006155 1.3609211 -7.119459 -4.049908 8.710875 -6.3558307 -2.193817 -9.080801 1.9141728 -9.373729 -8.253377 -0.83166665 -5.751377 1.2960889 5.1286044 2.694207 6.1605763 0.2193909 -1.1614492 -2.6895761 3.1348023 9.535389 6.8131695 -2.1557345 1.0788344 5.6928244 4.0241065 -0.5061094 -11.156686 -4.2514014 -4.932364 6.2957597 7.9536133 -0.5011455 5.485567 0.47519735 7.54771 2.1638021 5.910521 1.3951985 5.006291 0.86164016 2.326357 -7.313999 5.901714 0.08693835 5.2893014 5.885874	N(1),N(8)-bis(coumaroyl)spermidine is a secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-coumaric acid. It has a role as a plant metabolite. It is an enamide, a polyphenol, a secondary amino compound and a secondary carboxamide. It derives from a spermidine and a trans-4-coumaric acid. It is a conjugate base of a N(1),N(8)-bis(coumaroyl)spermidine(1+).
25191592	-0.7667855 3.5151742 0.62740546 -6.974093 -2.1317878 -7.3223042 0.1418401 1.8019888 -2.335128 -0.14664382 3.7189841 -5.4145784 -0.100498915 -2.1075306 -1.7340271 -2.6813862 -1.2276767 -1.9102888 -6.435592 3.9434876 -5.7707386 -4.344419 -2.148993 -4.3696656 -2.9400544 0.40549088 3.4690106 2.2501824 -2.246841 -5.26959 1.3084705 -3.176899 -0.40127677 5.455506 3.5927684 4.0996876 -0.83662885 3.1110814 -0.038698062 6.378381 -1.8118474 0.36548525 -1.9317142 -1.3536682 -6.7020206 -0.605196 0.5259897 2.429049 -1.9795893 5.4644437 4.7117276 2.1844652 -0.20509918 2.677127 4.1022196 0.030639514 3.8236082 2.0536523 -0.57260936 -2.4918034 -0.4422839 -3.5487292 6.07484 4.1968803 -5.869753 3.7239654 5.1267705 3.2454653 -0.5073764 0.8907412 0.1660038 5.191128 -5.959427 -0.968706 -3.8193624 -0.67688686 -4.1898584 -0.48066574 0.56225485 5.7989616 -6.5094705 -3.109955 -2.606148 4.65519 4.296097 -3.7268798 -0.46474952 4.0734954 4.940196 0.7054622 -1.6799415 -0.8039715 -2.0757036 4.4973006 -0.3326401 2.6107304 1.0916563 0.51387614 -3.9515886 1.5536549 2.516952 0.74808824 -2.7485282 -3.015081 -0.013418287 -3.7306194 -3.348257 0.865171 -1.5760039 3.121226 -4.1939783 -4.6091294 -4.2821913 1.0409968 1.440112 -1.7688913 1.3114723 4.5217257 1.3421359 4.171303 1.9086475 -0.52935386 -3.6193464 -0.5025497 2.5197647 -4.7396364 7.8528957 7.359621 -1.1701692 1.3416381 7.147667 1.5222741 -5.516794 5.591124 4.9573402 -1.227587 -2.5544362 -0.5651915 9.858601 -0.24581149 -1.4405658 -2.3904552 1.0469902 3.664719 7.466569 -8.236387 -2.017394 4.2650065 -4.4389987 -0.31733796 1.5631204 -1.0067886 -3.9873161 2.888594 -0.019233035 -0.2538731 4.8174543 2.806645 4.85652 -3.0484693 -6.0685506 -0.43257016 -2.33011 -4.5563745 0.9075631 -5.0112576 9.201537 2.4520512 -3.5265553 0.14642215 -1.9232029 4.524799 2.0262556 1.2108823 -1.3323021 -2.8217053 9.179978 8.024893 -7.68208 -9.02946 3.756277 -2.068094 -3.8650603 3.4070644 4.0821986 2.1366167 -1.5019222 1.3704787 3.0517945 4.173694 5.776842 4.7464085 2.4235783 -3.8301303 -1.0602747 0.07202403 3.330214 2.0907261 1.1282452 -1.2736278 -3.2634661 -2.32273 2.003519 4.6884866 -0.94601727 -1.4249461 4.091195 2.3250377 3.4929476 3.2031615 1.7807398 -0.7321907 -0.52005464 -0.16970025 1.175623 3.3986669 -5.0364676 0.74892324 3.6688762 0.64208055 0.065529674 2.1799452 -3.4687202 3.1352496 -6.454531 0.52402765 -2.6725113 3.162898 -4.8798695 3.9798741 1.2350957 2.8071923 -6.31741 -2.2842436 2.4420617 1.4763271 3.2077875 -0.019440543 -1.858892 0.32195786 2.242152 1.49403 0.239911 -0.89110494 2.575799 -2.577515 -1.7155288 -0.9383894 -3.4485757 1.237264 5.7176065 2.8728943 -0.68765336 2.626378 -2.0093975 -0.1576433 4.763137 -1.928897 2.6046915 1.1100299 0.43373168 -4.0781784 -0.8803991 0.48070046 1.4707918 0.8610558 3.3411791 3.4571238 4.447814 -3.4093468 -0.792329 -0.23071778 1.3509803 2.9043202 5.8545804 -0.92573863 -0.22579475 0.40915662 -2.0832918 -0.72665274 -4.0987024 0.9803659 -0.006859347 2.990764 5.631625 -0.69782615 0.18468183 1.4665 2.6701736 -1.4016126 7.9146013 -2.469869 4.936727 -4.3779173 -2.515494 -6.2617855 -1.1257253 0.01990125 3.680913 2.1091428	Ala-Ala-Ser is a tripeptide composed of two L-alanyl units and an L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-serine.
71581213	11.455919 26.38626 7.8775187 -12.63808 4.938007 -27.166286 -10.415024 15.802481 -5.3268247 20.375732 29.755707 -18.377098 2.8775074 9.034199 7.7497225 -13.769136 9.769317 6.133321 -40.11844 13.253408 -20.632925 -17.567944 -16.657545 -23.687292 -21.505169 13.293315 5.612409 27.082754 -12.294678 -19.607784 -0.7973666 -8.16935 -2.064042 18.212824 31.802414 14.803698 3.5045698 27.412636 -0.44976208 10.361827 -10.793006 -11.150835 -5.948271 -9.186795 -24.500628 4.1340075 7.902029 1.2438047 -7.238546 10.962173 30.449785 4.850821 20.91723 15.832623 20.689404 -11.639551 0.86349046 -1.1059647 -8.654564 -15.636647 6.160029 -20.791103 6.879629 24.276213 1.368362 0.10548068 9.291168 1.2383091 9.724244 -9.404021 4.651673 4.003498 -21.754433 8.485165 -2.5198157 6.204221 -20.196024 15.290552 10.339415 7.5065746 -11.55184 -9.170537 1.6408508 18.093485 4.800452 -2.4094808 10.800698 7.3437138 25.412565 -17.29484 -1.4601713 2.857866 15.0309 -0.912037 -10.423724 -0.9006332 13.686646 -0.22100872 7.557601 8.463427 13.678678 9.872272 -15.190198 -1.5793073 -11.376962 3.168773 0.8857957 -1.0372158 13.203959 28.381865 -22.539583 -2.6741898 -22.493013 -7.5562863 14.032002 3.239091 -11.208084 7.4693036 20.41601 21.194504 33.476673 -2.823961 -20.12854 0.7458059 21.72802 -41.93978 36.413433 28.760145 -6.6662507 31.133041 22.241709 -9.2048025 -20.390572 19.793455 31.411312 -2.7367642 12.616821 -0.5879825 35.587204 18.77181 -3.2187054 -6.0747304 7.8479953 20.207909 34.201122 -36.05947 -7.892973 35.74371 -29.285057 0.8705939 13.561984 -0.77293515 -31.390356 3.403975 -8.47736 6.4319305 16.157974 28.175453 35.483944 -13.275619 -22.64354 8.917334 -21.147943 -15.292832 19.494473 -9.525021 26.441572 22.128029 -20.687086 4.8133082 6.811852 18.448904 9.6598425 -3.369499 1.783707 -4.386882 33.84715 11.34204 -5.959679 -10.33742 1.6343827 3.1585066 -10.272031 -3.803394 18.685553 2.28996 -6.6559205 -4.8521366 8.103522 6.8826613 15.078498 22.7615 2.6352227 -4.399776 -4.6135373 10.345777 8.269524 0.8446307 3.3988569 1.5786853 -8.80857 -8.682807 12.996024 16.003977 6.9033127 -2.107807 3.4464173 -8.497151 15.60213 9.39837 -2.305734 5.702623 8.411477 -6.468231 2.9155164 6.4274106 -2.1656 -0.296664 18.414833 -4.8639216 -6.5272684 1.8099161 -14.991897 9.763301 -32.455 -4.8878183 -12.226374 -3.439715 -4.1321654 3.7517362 3.6181455 14.228477 -6.289419 -12.226291 4.762123 2.3481662 28.505857 -7.7377386 -9.650209 -10.296662 4.6735883 -2.1455767 0.8253691 -9.641081 11.564469 4.8108993 1.1778796 -5.473193 -7.1563816 12.822155 22.317793 9.106544 4.7287807 1.631256 2.5071197 2.1827216 14.375438 -21.160467 -14.84453 -10.723064 4.0845017 -12.215116 -6.946232 -7.8494616 9.37814 -2.4160724 12.2269945 -1.0039165 18.65157 -8.371788 -6.192293 4.0321045 13.477367 1.6165823 18.300081 18.468002 -1.192514 -10.747179 9.709648 -1.9195261 -4.3851676 -0.38100955 -13.059264 2.8470623 20.612347 0.90045404 1.1110455 -12.790168 14.221511 3.5884454 20.343428 2.7509983 18.746859 -6.627625 9.267619 -16.447989 -0.13899633 10.129816 6.0041943 8.790893	(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA.
69762915	6.1220675 5.6482277 -1.998828 -5.0352182 -5.0831614 -7.9403133 -6.9140573 -0.37140033 0.9476814 11.427163 7.2830496 -7.424025 -0.45449513 11.265287 3.6099026 0.6626964 9.568418 -3.08359 -10.530379 5.203912 -7.8851624 -9.450258 -10.577112 -3.7940168 -10.452951 2.8563454 2.0788593 19.225119 -2.113046 -7.2649517 1.044269 2.8153667 -1.5545286 5.768023 13.421004 1.3139908 -2.7731988 5.0870576 -6.8760877 0.83230966 -4.1621604 0.53543603 11.838325 -1.002781 -1.9638332 -2.879409 3.8556085 -1.2088367 -2.3272085 7.254864 6.803109 -4.7376266 7.717813 -0.91112065 3.8704953 5.3299613 1.1007744 6.675377 -1.1515056 -1.8274386 7.595175 -9.474335 -3.2649255 12.159313 -4.7027173 -1.6262475 2.6378224 3.2684271 3.2991793 -3.6559806 -3.6043851 3.661409 -7.0408573 -0.48880017 3.8784926 -5.6383276 -3.1902003 9.749593 4.0613785 2.2655263 -4.491407 -1.3131826 -1.2548684 8.527732 4.047803 -7.6975565 6.233477 -5.1646686 14.415949 -5.672167 4.1145873 -1.7913682 -1.016864 2.3062687 -2.0529625 5.4261003 -1.2774687 1.3796775 -3.8170283 -1.21696 1.4481822 -8.855457 -10.599234 -0.2760663 4.733034 5.043843 -8.672078 -6.4803185 -4.67373 8.565895 -9.40381 2.7078838 2.932782 -0.5210999 6.4088855 -7.5323057 -2.3945155 0.3979575 7.1636596 10.549248 5.881303 3.9843578 -1.807857 -0.8348987 7.313121 -13.501405 10.96183 6.773398 -6.3841786 10.160645 5.623003 1.781249 -11.3504925 2.975179 10.166822 2.008543 5.510442 4.851116 12.432531 8.825246 -8.715895 1.5619538 1.4198349 6.5037913 1.8978823 -10.638568 -6.6726036 5.8949914 -8.017816 1.8007745 -4.777701 -3.4137788 -8.774095 4.1819654 6.0430717 -2.84262 7.4249797 7.284164 9.298651 -4.001023 -9.413316 2.6220524 -7.2762547 -6.8442197 -11.153796 -2.5463853 8.153335 2.8792348 -5.7272363 -2.0274591 -0.63724506 6.0894313 0.961976 2.37939 -3.9506516 -3.731095 2.3308833 11.809367 -4.103816 0.679946 -3.2798803 7.164175 -8.414779 -0.87857294 7.540684 0.87635696 -1.2283449 -0.5541757 3.4957213 4.2828 7.007037 9.7652855 6.4613943 -7.1093855 2.1778598 3.4657369 8.84515 0.6421715 3.225402 4.883968 4.5526514 -0.12889849 8.493751 8.690132 5.07815 5.524826 3.4306839 -1.9310802 2.3586886 5.9842477 -0.93782437 -1.4869401 -6.206888 -8.213617 2.20644 2.7887619 2.361807 -3.7430925 0.49312925 -0.76789474 5.276307 -4.1034064 -5.078723 1.6892995 -1.3726287 -6.4559045 -5.4876404 1.8427038 -0.5513326 7.3305154 -0.6757734 -1.4096153 4.458473 -2.1329882 3.496133 2.97842 4.7203364 -0.23822917 -1.1967182 -10.527078 -6.5969076 -0.98941696 -3.6133537 1.2529953 -5.179338 1.420857 -1.6026876 4.9611344 -2.9048386 -3.5707197 4.1292233 1.4774469 -1.7694892 3.9597464 0.6534336 6.806594 6.6095786 -5.5360303 0.03841354 2.943683 -7.589324 -0.17510468 -5.829509 0.14561494 -5.102745 -2.3118107 3.7739174 -1.7304641 6.1549687 -2.1212175 -3.2265284 -2.217201 -4.828511 7.130149 8.343841 -0.0011975616 -1.5625703 -2.3994682 -0.24457979 -6.8249016 -11.349672 -0.6272338 -0.67745817 0.5348662 3.1318226 -8.966567 -12.504872 -1.9199314 12.365859 6.4216046 3.781529 -0.19873147 13.624381 0.097483195 -4.4984503 -12.7780695 1.5101101 -2.1031563 2.7821531 5.259855	(24Z),26-hydroxydesmosterol is a cholestanoid that is desmosterol carrying an additional hydroxy susbstituent at position 26. It has a role as a mouse metabolite and a human metabolite. It is a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid, a 26-hydroxy steroid, a primary allylic alcohol and a C27-steroid. It derives from a desmosterol.
11069398	-3.3223743 5.063331 -5.7685747 -0.67015296 2.596869 -4.1636853 -11.381484 0.0001488924 -1.7966976 1.9006631 8.700917 -8.068943 -2.132103 9.539861 -0.23447421 0.7942503 7.0811725 -2.7484064 -15.194804 5.7925987 -9.790261 -1.2595135 1.8420571 -6.3726277 -3.1554089 0.24051568 -0.68289435 6.5048757 0.7530351 -3.4723895 -3.2002347 0.39490104 7.5329394 10.389047 -0.65870124 4.967493 6.1088815 1.9101951 2.432847 -1.9968437 -3.4498444 -1.647305 -2.0080552 -5.5292716 -5.972468 -3.2917666 7.3748746 -7.2739506 0.8373369 1.3480396 4.82707 3.0660262 7.9149303 2.5901797 1.0494174 5.49545 -2.6482575 -5.62004 -6.916145 -5.344279 3.0411453 0.77281505 2.6486702 3.1518447 -3.129005 1.7873834 3.4838471 4.880835 -0.4484732 5.576649 1.6276935 5.4753685 -3.312855 -1.7144376 -4.2079134 -2.4847836 -1.1219472 3.8474078 13.604862 5.2094193 5.435842 -3.9317153 -1.3885337 2.3515143 2.3019526 -2.7926812 0.6582738 2.6660495 10.295322 -0.7744847 -7.0172944 -8.053564 1.2447927 1.8361013 -1.8451664 3.268119 3.3472495 -0.017601438 -4.933239 3.7489316 4.946127 -3.1049142 -3.4217873 -0.22052233 -1.1543967 3.001374 2.5428238 2.6303177 1.4071085 4.44341 -4.909156 -1.7837543 -2.762828 -5.156351 1.0178338 -4.0222206 -1.7847745 2.320342 1.2913661 4.4940505 5.9749417 -8.180575 -6.793135 -3.2726278 2.3842187 -4.26047 11.3137455 5.246031 -0.1439707 5.831416 5.2138753 -4.260853 -11.623054 8.16634 9.746159 4.665572 0.26662067 -2.866451 4.6643057 4.9691496 -1.0084512 -0.42672217 3.8918474 6.3208942 8.941023 -11.40602 -6.1244335 7.440661 -9.55504 0.5767128 4.1416335 -5.7090564 -8.06258 3.3481815 -1.7165346 -2.3798094 6.670018 3.4507847 -0.46424133 -4.9188356 0.7049559 -1.2012699 -6.6642113 -2.0126698 1.2220026 -6.816305 13.039805 3.4193516 -3.825348 -3.6733837 -3.384738 -0.5040922 11.573633 -2.311539 8.356489 -6.7004066 7.183441 -1.1486962 -1.8572184 2.4671178 7.603692 1.6663337 -1.9223397 -6.170768 9.470179 0.3642424 -10.105527 3.9567647 3.5400808 1.8593198 15.0273695 2.3439171 0.3163232 -5.865786 -4.2197933 -2.1427848 0.450311 -5.162432 -1.7158744 0.57251066 3.7734537 -5.111526 2.894019 1.3006343 -2.1551816 2.964097 -3.8208196 -4.632227 7.347199 1.697683 -5.776881 9.882375 4.5148616 6.552864 7.792716 4.7142234 -2.5018952 4.7752376 -6.7925725 -0.5533718 5.828539 -10.790946 -7.931874 -4.5235243 -6.660303 -2.2897797 4.7272844 -9.005044 3.3579817 -3.0385058 4.8461246 14.085371 1.9843917 -3.4971259 -0.081425756 5.483085 -0.0073946416 2.5904255 1.5710119 1.801386 1.5992372 -5.875056 -2.4429586 6.06241 -3.201404 -1.0743119 9.110586 3.5811846 -6.7241673 0.74371564 2.5360122 8.622986 8.693775 -0.11151014 -9.123643 0.5626795 4.648169 -6.5000906 2.7940228 -6.6256056 -0.29731685 -0.68441653 -4.8105955 3.5796266 -6.6862993 -2.2792683 0.7085899 2.5442712 2.255544 3.8733954 3.949079 -2.6582727 5.852525 8.744017 13.629416 -7.8893585 2.341688 5.0582566 -2.566794 -2.2160163 -11.866142 -3.5121074 -8.538105 5.234685 4.6243787 -0.59763855 1.3961641 -4.783433 0.6801461 -1.1415365 6.3548455 3.3112125 5.5474577 -6.801561 4.9471784 -6.401554 0.98635185 10.28882 0.5337626 1.8259683	Acetoprole is a phenylpyrazole insecticide that is 3-acetyl-1H-pyralole which is substituted at positions 1, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, methylsulfinyl, and amino groups, respectively. A GABA-gated chloride channel antagonist, it was formerly used as an insecticide and acaricide for the control of sucking and chewing insect pests. It has a role as an acaricide, a nematicide and a GABA-gated chloride channel antagonist. It is a phenylpyrazole insecticide, a sulfoxide, a primary amino compound, a dichlorobenzene, a member of (trifluoromethyl)benzenes and an aromatic ketone.
3388301	-1.0517541 2.5992155 -1.2057705 -2.5148864 0.76378214 -4.00397 -5.712636 0.5979924 -1.7340682 -0.64264375 4.1927743 -3.1851907 -0.41208848 1.7550135 0.5441834 -0.23037562 0.8478906 0.25044173 -7.8673515 3.22368 -4.295407 -2.8505816 0.25903732 -4.353581 -0.21872157 1.0829339 -0.8386983 5.2755775 -0.6213774 -3.3035853 -2.4089534 -3.118797 3.9596553 3.815554 -0.39082855 4.347698 1.5285462 2.5498874 0.076712385 1.0352869 -3.5526762 -0.5122194 1.4276699 -3.5365715 -1.2008948 -1.7033516 4.1724415 -4.742889 -1.0723495 1.7604625 3.9256134 0.8790823 4.8173995 2.5587382 1.565375 2.0124924 -2.201218 -2.4538713 -3.983897 -0.21514627 -0.12585658 0.4381194 -0.49339187 2.55181 -0.6762493 0.695964 1.5116149 0.803606 0.045477472 1.869991 2.3659446 3.625293 -0.3551855 -0.8003158 -2.3981829 -0.6980668 -1.1963758 2.939317 4.426696 4.5803847 1.3318491 -3.5918214 -0.5237848 -1.3318951 -0.38564566 -1.1871071 -1.0028002 2.229295 4.9105215 0.13639383 -1.6151854 -2.8946621 0.3084451 1.8998002 0.3912355 2.836027 -1.0832314 0.5393745 -3.614427 0.25537556 1.3031344 -2.0510929 -4.325149 -2.964711 -0.41107112 0.628397 -0.5405434 -2.608139 0.8909063 2.1802795 -1.2243509 -3.729111 -2.9801946 -1.3676189 2.8640628 -1.4882238 2.4284463 0.94554865 -1.1967361 2.041971 2.8831458 -3.9597683 -3.3262725 -1.4233758 2.2577868 -3.2653294 3.1485157 2.9742787 0.17057005 0.49253422 2.9011035 -1.8450472 -4.9418464 3.4526205 4.467041 3.3559663 -0.06779482 -1.480501 3.3129563 1.4924672 -0.2311343 -0.5692441 -0.3932594 0.8940375 4.7225385 -7.0508313 -1.5786064 2.6660054 -2.6572523 0.6349545 3.7380836 -1.1687794 -4.5883565 -0.69797325 1.0904825 0.85230803 4.967515 -0.24420908 -0.47354886 -2.3502688 -2.3604434 -0.31252483 -3.4132018 -1.9692817 2.301797 -4.3215003 6.940068 3.06873 -3.0924356 -0.30971104 -0.831322 -0.2090452 4.5226717 -1.809537 2.9513116 -2.91188 2.4351013 -1.1493235 -2.3896961 -0.95060647 4.005066 1.2896816 -3.1650329 -1.2903199 3.3309493 0.6834353 -4.332187 2.7746024 -1.0487701 1.0662086 5.636318 1.0797436 -0.19058187 -0.9501475 -3.9853415 -1.0139532 1.8647307 -1.4995486 -1.3712841 -2.300418 -0.13394356 -4.751358 2.3809896 2.0504627 0.5120782 0.2989828 -1.4914141 -0.04309085 2.5698102 1.0641999 -3.4260345 3.5414577 2.0524926 -0.2601889 4.3680215 -0.39990824 -3.0240111 -0.681264 -0.98355573 0.36098638 3.402794 -4.477446 -4.4640894 -0.53180337 -3.6828177 -0.39911976 3.4710886 -3.9449008 0.2210448 -2.0729818 2.2057064 4.805491 0.8194986 -1.1628978 -0.7769898 0.84078604 1.9772851 0.05629395 -1.261386 1.8540775 1.2019728 -2.8310175 -0.824059 1.6982957 -0.64694774 -1.8930897 3.3192146 1.7691259 -2.9254367 0.3316893 1.6996086 2.7684925 2.049994 -1.5803013 -3.8100379 -1.7497785 2.4606574 -1.1359081 0.8575728 -3.858762 0.8628514 -1.1099539 -1.0876697 2.147297 -3.328948 -0.7353762 -1.9442238 0.028335348 0.6512227 1.2202404 0.87844604 -1.7549485 2.5953684 4.8415055 7.219197 -2.8669543 1.4706106 2.4400473 -2.1250753 -0.108814195 -5.2497425 -4.2234445 -3.110536 1.9402809 1.8071005 0.4438043 3.258307 -1.5021923 2.336095 -1.6880491 3.0278351 2.9284554 2.8271208 -3.6025298 3.0766807 -0.60551476 0.18105088 2.6267743 1.7154648 2.250588	(2,4-dichlorophenoxy)acetate is a chlorophenoxyacetate anion that is the conjugate base of (2,4-dichlorophenoxy)acetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2,4-D.
24749268	0.2387344 5.313868 1.3410314 -7.30043 4.0003557 -6.8486786 -5.4415107 6.878577 -7.28721 4.838393 7.172628 -8.969036 5.0565605 1.7804745 2.9121687 -4.792613 2.6043072 6.924714 -12.88284 2.6276073 -6.540859 -6.0332737 0.39382815 -15.867516 -1.5798764 7.1741657 2.0171294 11.748347 -7.875684 -6.77437 -1.520196 -5.680617 1.2797176 6.5248413 6.6757197 7.7390585 -2.310519 14.14615 -2.6890662 7.355462 -1.7397357 -8.373316 0.26178604 -4.1781282 -9.142875 -0.32360488 2.2564788 1.772489 -1.1337337 7.910077 8.194469 4.5302134 7.7311087 6.7024946 2.0892887 -7.9390078 -1.197475 -3.9882329 -0.75467277 -4.029351 -3.7165928 -7.9745235 0.70223576 10.21714 4.5814176 0.88986534 -1.9733236 -1.1019322 2.5425966 -1.9304067 1.0199435 0.07709217 -4.6068463 4.4533987 -2.7070801 -0.3423245 -3.9407108 7.834356 5.663148 5.8445153 -4.278962 -2.4365582 0.59104025 7.2018185 0.6110226 0.018262066 3.1730502 0.5764892 13.35187 -7.00505 1.5862025 4.73842 5.217345 -0.22790657 0.9749771 -1.1172379 0.67868096 0.2113759 -0.6933484 5.8458757 2.5087059 2.2654457 -8.288837 -2.0763226 -3.6071045 4.7534256 2.8945785 -2.781824 4.1476235 8.893233 -5.5830903 1.0120666 -10.3690195 -2.166017 4.724223 -3.8307753 1.4629261 3.8362334 5.2740216 13.656908 12.2655325 1.7382613 -7.044291 -0.6696588 8.935341 -17.384283 8.216867 12.356933 0.65835947 9.652263 14.663874 -7.212628 -7.6115026 3.8588753 11.082626 -1.0867056 1.7631084 -1.8966295 14.073429 5.8517246 -7.677323 0.73262423 1.1988539 7.7887325 13.925368 -17.263557 -4.5449023 8.979065 -12.856108 3.056867 6.31678 -1.7291714 -13.575672 3.6439414 -6.0873137 2.4554367 8.038274 8.30359 13.729465 -6.7460427 -10.24572 3.4291534 -5.6111226 -9.792542 11.360102 -2.5153008 7.2730618 10.395064 -5.5305886 3.9735572 0.6049135 7.091494 2.0607247 0.23815578 0.26694524 -2.252249 12.501357 4.2684875 -12.905187 -10.87334 7.659163 0.14472808 -6.2792544 0.21310547 10.794466 2.9175024 -5.959744 2.017117 2.9853158 8.152521 7.389011 10.869674 -3.021766 -1.3871193 -4.2576556 2.3203 4.319071 5.026055 3.6185994 -0.5179225 -3.9875739 -7.435677 5.5123715 2.9668415 -0.7330012 -6.4494905 1.1663488 -0.5555506 4.442523 2.4644303 -4.8693876 5.4131675 6.17838 -9.4700985 5.236659 -1.5003659 -7.569706 -0.8613346 5.6229625 -5.507731 -1.8439155 3.5867875 -8.276293 2.4680245 -19.941963 2.9731715 -2.1704452 -1.5026648 -3.8358424 2.9265735 0.658618 4.804919 -3.510574 -6.1995387 -0.59646523 0.7762295 9.402425 0.13902551 -1.8592371 -0.20910549 0.9736923 -5.0633364 0.6423662 -2.6713686 2.74605 1.3757051 3.593262 -1.7418356 -4.906417 10.626963 8.222928 2.3304098 0.056076318 1.9641848 -2.9464319 -3.8279421 9.320021 -10.112998 -5.257338 -8.379866 1.9270381 -7.78985 -6.0299697 -1.5225197 -0.032617733 0.16509056 2.4747672 -3.7206755 8.145846 -1.4168805 -3.6970522 -3.6269116 1.6805787 8.58428 5.640276 6.5162096 -0.7186015 0.024723783 6.1144447 -5.6670766 -8.252792 -3.7128022 -6.26706 1.4352536 10.298778 1.0781054 3.8058307 -1.1806719 9.799476 4.272053 9.065639 2.957637 8.080886 -0.78166443 4.291934 -6.2883162 6.759653 0.0111624 4.7081404 5.855709	N-oleoylserotonin is an N-acylserotonin obtained by formal condensation of the carboxy group of oleoic acid with the primary amino group of serotonin. It derives from an oleic acid.
71464649	2.7084274 5.4224825 -1.3441416 -9.37311 -3.7749038 -10.875687 -2.6961837 1.8010238 -3.8867643 0.60814005 4.887108 -9.175134 -0.6766679 -1.0720838 -2.8494048 -3.1291528 0.756253 -1.7165847 -5.9688044 5.623263 -8.581195 -3.2028875 -5.603734 -6.714217 -4.790307 0.008351646 4.8802457 7.7542 -4.1589346 -5.6932807 2.5251365 -2.3215263 -1.8262534 7.887097 6.4464507 2.9044647 0.28616795 1.961201 -0.93303627 7.4057503 -3.374882 -0.07507673 0.21670412 -0.11243479 -9.310719 -1.2666975 1.4446535 0.4469533 -1.3823665 5.2717915 6.473393 2.171781 -0.95970625 2.9510794 3.392807 0.93017375 4.7961707 2.113661 -2.5750775 -3.4628415 0.5116856 -6.0537667 6.462685 7.2643943 -7.483634 4.3742666 5.4577804 5.131608 0.3360146 0.8305298 -0.45997393 7.430622 -9.304161 -2.2790146 -3.7420645 -2.3561718 -5.7849703 1.8238745 2.9508255 9.768296 -8.944741 -3.6554804 -4.098375 8.839559 6.4328685 -7.822774 -0.48346958 2.9416811 9.234014 -1.6644005 -2.218956 -1.0598038 -3.752823 6.1288004 -2.493354 5.5184145 -0.87935066 0.6584898 -5.5686464 2.3747113 2.609334 -1.9589366 -5.163832 -2.599354 1.4108833 -3.530521 -6.4423494 -1.8888714 -4.3340178 6.977672 -5.1767826 -5.8030686 -5.0527253 3.1565223 3.3211727 -3.9745004 1.9402665 6.3697886 3.4065201 6.8599267 1.7968521 -0.048557635 -3.5980768 1.0515391 3.9143412 -8.70192 12.806805 9.981966 -0.36352122 2.402367 10.86051 1.1500974 -10.162153 8.828506 6.728367 -2.4019895 -1.3449253 1.2090561 11.637572 1.1096433 -2.0149467 -4.023449 1.2652994 5.1145935 7.6683307 -10.668062 -3.618954 6.951032 -5.4731884 -0.476605 0.024180673 -1.57748 -4.5650296 3.5712075 0.044920243 -2.2476587 4.2693195 4.0314727 6.2409916 -4.02804 -9.074544 -0.66336054 -5.8748436 -6.933708 -1.7388282 -8.362626 13.519812 4.433703 -4.716446 -2.110921 -5.2823796 5.620557 3.057219 2.3859622 -2.1706126 -4.3519597 8.131793 11.523535 -11.836498 -11.647508 6.327174 -0.28672206 -4.707964 4.1539183 6.0666013 2.2241495 -2.3994932 2.4795363 2.7147007 8.130262 8.603875 6.2083244 4.340213 -6.2897 -2.4766824 -0.7053352 4.1159415 2.2310824 2.10561 0.22627448 -1.1009356 -2.6529765 2.1032853 6.761912 -0.7698762 0.39637184 7.2804456 3.5700037 3.9230945 6.080622 3.4595797 -3.409981 -1.8218932 0.08138348 2.1753376 4.761648 -5.0596213 -2.5220842 1.5635996 2.064917 2.5669591 0.40321237 -4.7756767 0.46392572 -8.069965 -0.3147003 -3.9148917 3.0310044 -7.548467 6.9002185 0.45863098 2.0381548 -7.4690404 -2.625343 6.054105 3.5583122 3.814567 0.16470504 -1.3780951 -0.34680733 1.0408493 1.4344367 -1.5164871 -0.576703 0.07611755 -3.508883 -1.4878521 0.41322017 -6.6003685 0.5900742 9.237576 4.1853147 0.44997957 2.9956276 -3.3786085 2.3628373 6.1174154 -2.4654524 3.4539454 0.29652435 -0.33329827 -3.6400044 -3.043616 1.1724668 1.0145674 1.2450303 2.710046 3.931058 7.040114 -1.8509072 -1.0107194 -2.1377676 0.81816554 4.5885534 8.349326 -4.2400217 -0.6024121 0.42044753 -5.429579 -2.7811053 -7.7185693 1.319008 -1.3451577 3.6550188 6.0191116 -1.5342447 -1.1499491 0.6525785 3.4740543 -2.241209 10.440883 -2.2663076 7.383803 -6.2349124 -4.817668 -9.928551 -1.2820123 -0.88768363 2.98275 3.3229563	Ala-Leu-Ala-Pro is a tetrapeptide composed of L-alanine, L-leucine, L-alanine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-proline.
240230	-0.49913138 0.8143807 -0.058355317 -4.1089163 -2.019277 -2.1142454 -0.93117404 1.0618606 -1.0984466 2.458385 2.0436256 -3.2335382 0.7246625 1.663738 0.6851139 -1.6268468 0.28219944 -1.1536815 -4.839912 -0.76541376 -1.0421011 -2.083719 -2.0462933 -3.6516314 -1.7432353 -0.8518535 1.0520883 5.5245395 -1.2844363 -2.3131118 0.42915288 -1.11292 -0.93471086 1.2437139 4.295025 2.531863 -1.0378311 1.9379536 -0.2794658 -0.07844444 1.9026327 -1.1580553 -0.6483773 -2.7739453 -2.8069658 0.41481757 0.0121041685 1.6423842 0.5068076 4.0317545 2.3378296 -1.0952337 2.180736 2.394935 1.660131 -1.2022382 0.16107437 -0.25492808 -0.4464865 -2.8893406 0.65248287 -2.8933504 2.0945826 4.827891 -1.8204226 1.6999882 2.044641 -0.8441088 1.2026892 0.059677184 0.8439904 1.6261775 -3.8279886 0.5614916 -1.3711407 0.025285251 -2.4529533 2.6134062 1.356211 -0.4809258 -2.9723938 0.7128011 -1.005457 2.3052807 1.5828862 -1.0205655 1.7499628 -0.58465767 4.319971 -0.5936468 -0.65747094 0.028321423 1.968016 -0.016292214 0.29264462 1.1909198 0.8247664 1.1793529 0.5306197 -0.10014646 1.5750177 0.067430325 -2.28633 -1.2567681 -1.5854377 1.2327074 -1.3500863 1.1513376 1.0516773 1.5921439 -1.8115975 -0.52118325 -3.815564 -1.483427 0.047987945 -2.0008068 -1.2466005 2.5399222 1.9594837 4.2946568 2.6942575 1.7455506 1.3682749 1.4257555 0.054256104 -4.855859 3.5262432 4.329784 -1.4361621 1.8710694 2.9627764 -0.2542385 -4.1521864 2.5370646 3.08427 -0.44287866 -0.8737512 1.8667312 7.72911 2.1766152 -3.5896442 -0.19445461 -0.6564989 2.5000706 3.2795277 -7.94864 -1.3229746 2.0223744 -4.4467897 0.9033433 -1.6469872 -0.5997538 -5.701691 3.2453542 1.9454212 -0.9334918 2.1186326 4.0247617 5.381209 -1.7451887 -4.216511 0.8148417 -1.0285683 -3.910232 0.32012945 -0.052706555 2.239051 3.0631795 -2.7345653 1.4017386 1.725652 4.8480062 -0.2768733 1.1450727 -2.5211027 -1.666277 5.0340147 4.832562 -3.5156422 -4.000111 -0.039615884 0.04455983 -2.8442745 0.65390325 2.725503 1.1703548 -1.1871374 0.79352075 0.90170187 1.596768 1.2271504 4.87523 0.2688052 -1.3697187 0.98562145 0.4646837 2.2112956 0.80200785 1.3385271 1.7855523 0.25096387 0.6591538 1.7290488 2.779241 -0.13046436 -1.223785 0.70651907 -1.7214822 1.0186576 0.5899696 -1.428088 0.30500907 -0.85988367 -2.7350736 0.0021719001 0.5020031 0.70630455 0.20047706 2.68924 -0.87725925 -0.55631953 2.3102236 -1.9015799 2.3076932 -4.5599527 1.3718886 -1.9647217 1.682884 -0.9104017 1.9305319 0.98666674 0.964892 -1.4016721 -2.080782 2.073081 -0.29266053 1.4196765 -1.1128389 -2.6464767 -2.5882761 -0.97490484 1.6130278 1.3083067 -1.2951541 0.7921179 1.7991546 -0.8944336 -0.53971356 -1.944245 1.9196892 1.3157736 0.4195839 0.4919357 0.86669713 0.84220433 -2.19404 1.2947888 -1.8814275 -0.7525233 0.4357476 -0.9772343 -2.6383586 -1.3628912 0.24659379 0.6534277 2.6091306 1.7453668 1.5214727 2.1496549 -0.8690815 -0.9250362 -1.9364 -0.2767707 1.356804 1.9978212 2.0912158 0.06617822 0.8949803 1.7999161 -0.4141082 -4.330867 3.0669591 -1.5788373 -0.014552325 3.036178 -0.84371924 -1.076007 -0.01274769 3.7230196 2.5343535 3.3898396 1.0199735 3.1342833 -1.2857964 -1.0219517 -4.57391 -0.098658465 0.7585702 0.9585142 1.3603789	2,6-dimethyl-5-hepten-1-ol is an olefinic compound that is hept-5-en-1-ol substituted by methyl groups at positions 2 and 6 respectively. It has a role as a metabolite. It is a primary alcohol and an olefinic compound.
3036443	-1.3605795 5.307873 0.61189413 0.59769404 1.4285975 -9.761227 -1.2857398 2.9695935 5.473173 1.5097044 1.6418366 -5.610998 -2.5913653 7.5873075 1.040207 -1.8460046 2.2824776 -1.3628453 -12.216318 6.111655 -3.8426163 -4.5763664 -6.4039865 -3.273941 -3.4266224 -0.06853117 -0.21861787 2.490373 -0.7920658 -4.225738 0.486376 -0.74008065 2.4649963 3.702066 7.1507335 1.222658 0.453917 3.3368292 1.0337528 -1.52832 -2.957603 2.0823822 -0.43845725 -0.29153243 -3.5784342 0.08101607 1.4598322 2.9311857 -0.7704228 5.689112 5.3819904 -1.7344223 2.8028915 1.8237836 3.6242595 -2.2798634 -1.9986924 -0.88909245 -2.6341496 -0.71300656 0.35511944 -1.6173135 1.9075865 2.0282364 -3.1015167 0.76589143 -0.26304978 3.2011733 -0.21515027 -2.8939288 1.1094896 2.487569 -3.7999191 1.4403023 -0.8836424 -1.8859004 -6.3154407 5.22301 1.5104891 2.5407503 -1.3480896 -4.9137607 0.21802333 2.6947043 -0.063019946 -0.76570284 5.917009 2.4464798 3.4814675 -3.6725502 -0.6926751 -1.8495653 1.0040735 1.2016822 -1.342828 -1.1869314 2.619689 0.44880953 -1.3057307 -1.2154824 0.5226239 0.69576037 -7.1815157 0.22418074 5.1315703 0.8652921 2.6467166 0.14010817 0.098205276 4.8673906 -3.3768306 -0.8851267 0.11017206 -2.4356585 6.9897065 -3.2112632 -0.25005072 0.44916555 4.7310762 4.972044 5.0816426 -0.5328908 -8.166401 -2.5429244 4.7454543 -7.432809 9.035101 4.0047536 -1.7781179 6.5026355 2.0992084 1.2194228 -6.731885 6.570647 11.90806 1.2605815 3.4421394 -0.46223116 6.8467107 7.9282336 -1.1623524 -0.8978752 4.6065683 3.3609312 11.063481 -1.0024648 -3.2770097 8.374157 -5.9121037 1.2971929 6.007039 0.6785833 -9.755306 0.14890346 -0.58512783 1.6923691 8.146253 3.782173 7.219145 -4.4478807 -5.3888173 -0.9444393 -7.7432303 -1.7799487 2.8725736 -3.9768238 14.419404 3.6290212 -4.3965087 -1.1884335 2.2309914 1.1846865 5.5967493 -3.2892947 0.93181497 -0.48842287 5.828043 2.8657875 0.47524172 3.093782 -2.0836785 -0.046366334 -3.3971076 -0.93263733 3.2707944 -4.2050285 -0.57352716 -3.2531505 0.7190071 -3.2897134 7.2422338 0.6211517 0.42150056 0.8544808 -2.1343915 4.2365923 1.3604327 -1.3537647 -0.588748 0.09997043 1.0626546 -3.312359 3.0208647 5.334701 3.2564723 1.3695451 0.78861165 -3.3572376 2.7127755 3.6247983 1.8839985 1.7476289 -1.4745423 1.7520452 0.20654893 4.3369823 -0.09855788 2.6762486 0.68486667 -3.9127212 -0.8649228 -7.0740147 -2.289028 1.3917276 -4.051764 -4.4611745 -2.8690534 -1.8549731 2.3471549 -2.5360703 0.89169455 2.7751446 1.2765422 2.171743 -3.1173325 -1.1491776 4.3281307 0.8405751 -3.4053645 -2.1894083 1.2374718 -5.123242 -3.6412482 -0.91389513 2.6085246 -0.018348671 2.39645 -2.543069 -1.9740855 0.25771648 4.5143914 3.634277 0.37139434 1.6745312 1.8950398 4.3810425 0.19935665 -7.820712 -3.8269188 0.007604763 -2.9019723 -2.4197116 -2.010167 1.5337468 -2.3556125 -2.1259131 2.4553878 1.8647621 2.8545735 0.608601 1.8015288 0.8221809 1.2532732 1.5621557 7.5958257 4.413464 2.9396925 -1.6247381 1.0134313 1.325933 -0.3579185 -4.2970004 -2.3284032 0.38154182 4.4945836 -4.4882884 -2.8384056 -3.2281725 5.46152 1.5330791 0.9398152 -1.9798372 9.539848 -2.4019282 1.8420312 -5.541077 -1.0908407 -1.2501202 2.4949572 1.9024442	2-thiouridine is a thiouridine in which the oxygen replaced by sulfur is that at C-2. It is a thiouridine and a nucleoside analogue.
53477660	-1.0283301 8.464897 0.43076807 -4.9771347 2.3369954 -10.200639 -5.7136297 4.532849 3.2956514 6.8253884 6.752798 -10.681442 -2.558266 11.4019375 4.9636493 -4.5888057 3.9349937 -3.5409613 -19.548426 5.0859437 -5.9256725 -8.165657 -11.307952 -7.29254 -7.9352307 1.6551405 0.6960068 9.3131485 -0.76552767 -7.1059456 2.3302774 1.3717372 2.9415646 6.483068 12.560458 2.7813003 -1.7165086 6.442191 4.4120336 -3.4569478 -2.576161 0.14717463 -1.9682593 -0.1964979 -5.986226 -0.027694764 3.6619902 2.3933675 0.80624324 10.203543 7.300596 -3.0719397 7.424582 5.991337 8.00392 -1.6587541 -1.3372976 0.1784924 -4.0366497 -4.643929 1.4261646 -5.634921 3.8067882 5.4869227 -5.949164 -0.40835524 1.293351 1.793016 -0.8255383 -0.036960192 1.1974559 1.8959538 -9.501485 1.5142206 -2.8310559 1.3945194 -8.346772 6.524836 2.365509 0.5006011 -5.1791687 -3.6988409 0.15765302 5.116313 1.6937399 0.3868494 5.1476665 0.8452709 6.190631 -5.319066 -3.238975 -1.7503994 3.4424307 0.09144074 0.06786992 -2.0584185 3.3850298 1.3018608 -0.15146427 0.11068767 2.1050303 -0.14711812 -8.888382 -0.48179913 3.7109296 1.2954179 1.8102365 2.6942487 1.68564 7.8746514 -6.426629 0.3874288 -4.338042 -4.33876 8.136054 -7.544485 -1.6417861 4.4225845 9.3809395 10.298781 9.057644 0.010807186 -8.800437 -0.21387759 7.279075 -10.94786 16.67101 6.128842 -5.417832 8.60584 3.3091815 1.3893712 -11.530193 11.017093 15.490297 2.4846408 1.6676297 -1.1631153 14.61176 11.573836 -4.3052096 -2.790457 3.0487185 8.946102 11.770666 -9.111049 -6.5331597 11.202012 -14.830347 2.282483 5.960559 0.820057 -14.931091 3.7264237 -1.2795169 -0.346065 10.019923 8.768952 12.005543 -7.652296 -8.876077 -0.654707 -9.999907 -6.104644 3.993473 -5.642567 16.57612 7.3819675 -4.186989 -1.00427 2.0856586 1.1385556 7.8100786 -3.9977996 0.5436429 -1.9429413 7.5529156 4.3813553 -0.36790907 0.4844815 -1.8875525 -1.0602175 -1.7838023 -1.602838 7.5382476 -2.276354 -1.1337851 -2.691852 0.049168803 -2.6723483 9.087624 1.1948631 -0.351614 -1.4949521 -1.9887393 3.671588 -1.9664677 -3.5472667 2.806126 0.06415706 3.388372 -3.720446 4.2123675 8.473974 -0.45280367 1.1167281 0.4228055 -4.6397514 6.045449 3.7524846 -0.32722467 5.2372622 0.29327643 3.2888641 1.6168283 8.000406 1.7142415 4.599732 1.1502448 -3.2099726 -0.007466905 -8.653403 -5.4529953 3.005312 -8.690486 -2.534401 -0.25565824 -4.0692124 4.2080393 -1.5946412 -2.208682 3.5592942 -0.6106512 -2.9060135 -1.0017186 2.4041207 6.8671684 -0.62216246 -1.5504501 -3.4467947 0.5770023 -4.612066 -2.9396923 -3.305046 3.16021 2.098129 3.0147114 -2.9240012 -2.517915 0.9956824 5.1685476 3.871668 4.0420794 1.3208009 0.99386287 3.0014718 2.4042602 -11.868858 -4.402732 -3.2734165 -4.422717 -6.1846313 -4.6039147 3.594213 -1.3497713 1.3003938 4.5448985 4.223637 4.870326 1.3947093 -0.14374982 2.045742 5.2084293 2.978403 12.893391 2.6214604 4.2324834 -2.7976263 2.3595119 1.6937783 -2.1886175 -2.1106105 -1.4939821 0.9395062 6.401868 -4.927417 -2.3067338 -3.7899 7.0912404 -0.3677253 4.996062 0.5853469 9.8229265 -2.3774562 1.5160785 -8.490431 0.13885403 3.127993 0.9929356 1.3953079	2-methylthio-N(6)-(cis-4-hydroxy-Delta(2)-isopentenyl)adenosine is a nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a cis-4-hydroxy-Delta(2)-isopentenyl group. It derives from an adenosine.
56927728	5.7789726 4.5625362 -3.29593 -3.171554 -4.6692314 -1.6905675 -6.9914317 -0.16264558 3.0941403 9.087812 7.617057 -8.882896 -2.6606226 18.871641 4.544613 -0.031800568 15.008352 -3.1366508 -10.989346 4.8915825 -4.395555 -14.154503 -9.0153475 -0.93395185 -8.846197 5.800996 -0.19570366 17.82059 -0.86366844 -9.34157 2.3218133 2.3290315 -1.9608482 7.504426 13.390534 -0.5170944 -1.7765751 6.129592 -7.491156 -0.87125856 -7.010669 4.7812743 16.076723 -5.9389296 -3.0091696 -4.4844136 2.2084851 -1.5788398 -0.00094746053 7.2659874 6.627281 -7.7498083 5.620514 -0.5359939 3.6984444 9.029956 -1.2461102 7.110639 -1.6910924 0.749926 7.6408606 -6.9989424 -4.2614946 13.775117 -3.8308651 -3.9570444 1.4322448 7.4903307 2.402547 -6.3379292 -4.8455257 2.3260832 -10.150342 -3.422698 5.0207143 -5.9152403 -1.8711674 12.096943 5.790954 6.307798 -4.5291934 -1.7779613 1.310325 8.953678 2.8279905 -4.9421973 5.122719 -7.6797967 14.115464 -6.507483 1.4772532 0.041058496 -1.6709154 1.7494633 -1.9340394 6.347104 0.19891866 5.59557 -5.0363526 -2.3863509 3.3211493 -14.473623 -8.1593895 2.117871 6.901447 6.3560925 -5.4711704 -11.3243685 -3.3596928 9.296096 -8.335136 6.613553 0.4711554 -3.6019495 8.783362 -8.718555 2.6145146 -2.0816648 6.5312476 10.58529 3.9566708 4.9626207 -2.9811642 -2.234506 9.786125 -16.00897 12.920325 1.4763235 -4.541514 11.046927 3.9219112 1.5858241 -12.842345 3.3463562 12.907329 5.8628902 4.189124 4.9975867 12.776884 12.049281 -7.8102255 0.19062246 -1.6124055 4.6023245 1.6653903 -8.92538 -8.090466 7.017952 -8.136203 0.33247435 -5.868246 -2.6323223 -11.3386135 4.097895 4.3401074 -3.2642934 6.794566 7.266885 9.331314 -8.268581 -6.8286777 3.7587519 -6.358563 -4.967716 -10.022048 1.3095179 9.080118 4.694173 -6.560897 -3.002159 2.4881873 8.093248 0.50967634 3.4435117 -5.499097 -5.244219 -2.651028 9.291007 -1.6083388 2.2152991 -3.620017 5.424683 -8.42924 -2.324283 4.99299 -3.1697602 -7.2416034 3.004407 2.3166676 2.598347 9.137802 6.608431 3.8903513 -6.196667 4.901966 -0.24379347 4.8093305 -2.8979661 2.9166682 4.5978723 3.243547 1.078818 5.572227 10.695681 1.8751414 3.731343 4.3198347 -1.8951007 3.5973039 5.5942636 1.1676029 0.35482773 -4.551616 -7.657098 1.7525454 2.1185093 1.0644984 -1.6144388 0.23247913 0.2556221 5.8810935 -6.680998 -6.06653 0.1785264 -2.061582 -9.9617 -2.91091 0.6333563 1.5750111 4.4979396 -0.14083017 1.8769789 5.3687 -7.0176606 1.5896869 2.8435555 5.5322833 -0.92842436 -2.0428414 -10.913452 -5.8738422 -0.36703888 -7.1166086 2.5156536 -6.3699956 -1.9976811 1.1224622 6.4992633 -2.7798023 -7.5372734 2.2516313 3.2006168 -2.9325626 3.569947 1.073082 9.798967 7.6550674 -5.882698 1.1760747 -1.7332613 -10.36773 1.6075441 -9.466928 -0.63372767 -7.3246837 -2.5615616 3.100184 -1.6679384 4.559008 -1.720933 -0.9899976 -2.4970715 -2.4256217 9.016706 5.344309 -3.5052884 -2.1099951 1.8227828 -2.0559924 -6.0401425 -13.069816 -3.6924827 -0.9635711 1.4492756 0.041969642 -7.8865843 -12.228557 -0.51741236 11.403457 5.285589 1.9543581 -1.9994364 14.745752 3.5165007 -5.367162 -15.863259 2.613988 -2.8545852 -0.7329545 8.603826	Alpha-seco-amyrin is a triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,7R,8S,8aR)-2,4a,7,8-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group. It is a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes.
70639	-2.3962917 3.5888212 -2.2241137 0.5306699 0.13649482 -3.811579 -1.3728882 3.7833679 3.2037706 -1.1216196 1.2889316 -4.985979 0.79302204 8.407959 1.1323841 -0.7868314 1.4276465 1.6078587 -7.254431 3.1514537 -4.4230537 -1.4103494 -2.4010437 -2.3778903 -2.0079305 -1.8499193 -0.58117604 3.3265712 -0.7339934 -3.1178186 0.043053284 -0.86915654 2.8963685 2.9877954 3.6926715 2.2484968 1.9478965 0.54795015 -0.0106858015 -0.7665292 1.5606263 0.2255471 -1.3109524 -2.7306268 -2.9651916 -0.17482275 2.3318777 0.4455239 2.3283026 -0.40893266 3.3718805 -1.5179197 0.7352236 2.960627 -0.9422397 -3.67612 -0.011482358 -4.30995 -4.042982 -1.8205185 -2.0856075 1.3881488 1.2802079 0.9758761 -2.7735777 0.75897604 -1.155571 3.747413 -0.07954393 0.8831085 0.17153478 0.37237978 -2.4376473 -2.1635666 -1.4668765 -0.5888739 -3.0879583 3.0520108 3.9533465 4.358151 0.3107412 -2.9537652 1.9924148 3.9076352 -2.4027374 0.2684373 2.992523 0.32049766 2.1418576 -4.142578 -2.2262921 -0.7409844 0.89852774 -0.059711996 -1.8554813 2.2672594 0.17096502 -0.3194637 -1.6965533 -0.58359927 -2.2988143 -0.954896 -4.229827 -0.02867467 3.8118398 -1.5214314 3.7469273 -0.95223856 -1.6700025 2.8765655 -1.5133181 -2.5156188 -1.5360043 -2.2841706 4.6080422 -2.1959255 2.7158818 0.5634414 4.1708317 3.8923416 2.5393214 -0.99487466 -6.335695 -0.9667248 3.5887628 -1.6386871 6.5483103 1.5521804 1.4947071 3.6426556 3.9295666 0.22371636 -6.020457 2.591657 7.7885857 1.0349686 2.499724 -1.830766 4.3506393 7.616826 1.037987 -2.4421635 1.2733511 4.7748713 5.6820235 0.080479115 -1.1505 3.8021624 -4.4466047 -0.80169123 3.274549 1.2199988 -10.814014 -0.5697607 -1.0972707 -2.8302732 4.7475133 0.5268409 1.7411363 -4.560675 -0.21498331 1.5457057 -6.56828 -1.8633693 2.24347 -6.4880567 5.6605268 1.8977752 -1.7634139 -1.9685875 -1.0571862 -0.6668751 4.56271 -2.676375 2.4444823 -1.8592831 0.8662568 0.23191673 1.5682551 2.5154684 2.3878334 -1.7903782 0.16566594 -1.3256066 4.7384415 -4.773393 -2.7865574 3.0898042 -0.13826115 -2.078939 7.550304 1.005627 -0.27786648 -1.7071462 -3.122593 0.71842957 0.18657331 -3.2843478 -2.077788 -1.0094506 3.0513272 -4.690851 2.3088183 1.1747086 0.41830736 4.1756744 2.5809362 -3.1709156 4.1994066 2.5014195 1.8883653 4.391772 2.3384337 5.040871 3.7937315 2.0610836 1.0537764 3.3842254 -2.8645134 -1.3030956 0.1348371 -7.9719853 -2.8791049 -1.957904 -3.6807773 -2.0539534 1.928541 -4.7825837 1.0257798 -4.385609 -2.0019937 2.695715 -0.17328478 -0.30913553 -0.66695964 -1.0247749 0.909673 -0.000103503466 2.173751 0.3439939 1.2649724 -5.8708205 -4.440417 -0.9065921 1.4711064 -1.0837197 2.7348554 0.5145539 -1.059559 0.24885713 4.340066 1.7728828 1.7252752 1.1066566 -3.1356823 1.4284679 1.6660312 -5.0749145 0.6010752 -1.9118702 -0.92301786 -2.4154212 -4.1319637 2.3594155 -3.9094856 0.74993527 -0.016746253 0.9235658 0.24912485 0.39843604 2.560504 -0.09241369 -0.025265 3.469815 3.997015 -1.3466476 3.0473316 0.7404852 -0.89934444 -2.7705905 -2.4252555 -1.6704321 -2.883802 2.122243 1.6911243 -2.6031454 -0.9520312 -0.0043108184 1.2689455 -1.8345298 0.554296 -0.50853753 4.452687 -3.1732264 -0.48498744 -1.544789 -0.6145675 0.5907006 0.710647 0.5281395	3-methyl-9H-xanthine is a 3-methylxanthine tautomer where the imidazole proton is located at the 9-position. It has a role as a metabolite. It is a tautomer of a 3-methyl-7H-xanthine.
134716632	7.194477 5.361328 -1.1422874 -2.0582113 -4.130436 -3.1589847 -6.836181 -1.1773026 1.7531326 7.2831287 3.8800733 -2.514167 -2.374437 9.937689 0.4415869 2.9610562 10.08763 -1.7199469 -6.993195 6.2262774 -4.554258 -6.3142614 -9.251661 -1.5599461 -7.990743 1.3132546 0.35132912 12.325568 1.2412916 -2.1788476 3.9483204 1.9050916 -0.97982275 4.562439 10.461509 -3.8263662 -0.92196584 4.207664 -4.4337974 -2.1321847 -7.0381265 3.0423095 9.844546 1.7709756 0.94112194 -4.777994 2.7216973 -1.8032908 -3.1598902 5.4042554 5.737892 -4.6532397 3.6361036 -1.0295838 2.6864123 5.782066 0.30389917 7.2874913 -1.6627682 1.3251698 5.3137956 -5.8892107 -3.725044 10.576509 -1.0875719 -3.137261 2.4194238 2.8614845 3.671761 -4.425167 -4.0310254 2.0182424 -2.393575 -0.42541447 4.630132 -4.6072197 -3.239337 9.668263 3.8837593 2.5981503 -4.624741 -2.030325 0.82898366 5.753146 2.3303304 -6.745731 4.6741605 -4.9743195 10.514097 -4.758216 3.8001301 -1.5493273 -3.215794 2.1640837 -4.45559 2.8111835 -1.5294826 -0.76915085 -2.5577657 -2.0909889 3.1498764 -7.487142 -8.52611 0.3347507 8.027494 4.1717963 -5.850933 -5.3364167 -4.5775495 6.509293 -4.644208 2.052792 5.9684644 0.6078939 8.334404 -7.2181153 -2.152457 -0.42326322 7.003213 4.574161 0.8820343 2.851219 -3.1844947 -2.96882 6.8079658 -9.041777 6.8218136 2.824477 -4.6491947 6.3013306 0.86401296 1.1342316 -9.650721 2.7390013 8.363973 2.117597 6.318568 2.7686229 5.6175838 6.1598706 -2.8365462 -0.408193 1.0697533 3.7598083 0.43452695 -2.563865 -4.041961 6.835557 -5.683781 0.980168 -3.2226844 0.2096709 -3.7715838 2.5099757 4.8826504 -1.5090386 5.2609854 4.8317256 4.573176 -3.3560493 -7.1434355 0.13052836 -4.713108 -2.9148886 -8.923162 -2.0467367 8.634417 2.2930002 -3.0275772 -3.4862978 -2.189919 2.2744243 2.1511543 -1.4316156 -2.9906158 -1.5597299 -0.18695882 5.9658446 -0.6470326 4.7433915 -2.7854125 4.976165 -5.517321 -0.059122115 4.24333 -1.1900158 0.4413697 -2.7980502 3.0305676 1.4578047 5.8118143 4.1062355 3.1192765 -3.3094313 0.79206455 2.9016206 4.260407 0.0846996 3.2797296 4.176044 3.5730402 0.87567186 3.870112 6.6896167 4.6717415 3.4832923 2.0882442 -1.0166134 0.37143272 5.1747026 1.903296 -1.7808317 -4.0420766 -4.572721 1.0607896 4.1386795 2.1800218 -5.277413 -1.6140395 0.16261831 4.6296444 -5.600683 -2.4556463 0.9807553 0.4034895 -5.6861453 -3.4072015 -0.68778515 -0.8994229 4.0405416 -1.6541439 -2.5450227 6.4757915 0.2402334 2.0253396 3.052708 2.112593 2.9425533 -0.8865828 -6.164005 -3.906085 -3.8900828 -4.0046964 1.6787362 -3.1834667 -1.2851313 0.13772416 3.5217266 -2.5968807 -5.3576984 2.6481338 1.3675382 -0.7551508 4.046185 0.9783408 7.4374375 5.265195 -5.8172994 -1.2647437 0.9008136 -6.548554 2.003845 -3.6769812 -2.7481732 -6.7579145 -4.3318615 0.8661181 -2.9704359 4.5549326 1.7092243 -2.8700757 -1.3940133 -4.002205 3.544438 7.1170897 -2.501907 -1.2285998 -2.0696332 -2.6628776 -4.193699 -8.274865 -5.153831 -0.9442539 1.8601546 -0.9315651 -8.155467 -10.951504 -3.7739134 7.5399065 3.0668077 -0.17330673 -3.557695 12.057958 0.80754066 -1.4956375 -10.253162 1.8973716 -4.4108505 0.00796742 6.462136	3beta-hydroxy-15,16-epoxydolabrene is a tricyclic diterpenoid that is 15,16-epoxydolabrene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is a secondary allylic alcohol, an epoxide and a tricyclic diterpenoid. It derives from a 15,16-epoxydolabrene.
134160306	-2.4859815 22.995121 13.639809 2.1791298 5.142414 -57.14867 4.753476 -0.62345254 36.59705 9.079423 -3.6426291 -14.5905285 -25.911879 21.795805 14.6146755 -7.330667 13.440504 -20.609053 -70.16602 31.856121 -15.019282 -41.314034 -30.727474 -15.012134 -30.353249 8.715358 4.295701 15.814206 4.7242265 -17.293884 4.2444806 -2.0405762 10.021478 24.159899 49.59023 -0.6124009 -11.684507 28.801674 5.9242687 -1.3200324 -34.14103 10.776984 -4.9903054 4.8738813 -8.119375 0.67683715 -1.4797717 15.030503 -1.7904803 57.354763 19.270618 -7.9273148 25.723845 0.8312078 43.296555 2.3204372 -10.436665 23.313692 -9.637171 -3.34335 10.269526 -21.28691 -0.77182716 16.854685 -14.112675 -2.5659354 9.437844 11.189623 -2.3269906 -24.062126 2.9664223 13.096101 -22.853918 16.427217 4.234915 -14.791327 -44.498817 34.59644 -7.8082614 7.069559 -22.984453 -20.43276 -11.551534 5.870464 12.459921 -3.6859345 26.769217 8.376111 19.925352 -13.185477 -3.309993 -3.1658475 0.8277328 5.9323797 -2.9572718 -15.318471 25.860413 7.649542 1.3033524 -9.747382 24.301773 -0.83293605 -37.249317 -0.7864263 26.367188 13.9429865 2.8688936 3.4172354 6.2044077 11.511535 -17.55571 17.237755 12.978139 -7.4176793 41.553917 -24.584402 -14.276152 10.36482 31.4052 19.297602 28.713964 7.7106094 -35.043343 -11.086115 14.571073 -58.345173 42.341465 21.142097 -34.551495 22.806316 -1.3350861 8.8272505 -28.76805 40.752445 62.085255 14.766198 18.550167 -6.3991838 36.534702 37.314598 -21.564262 1.880326 10.591965 9.377729 63.022747 -18.091345 -22.704529 44.1777 -34.368137 7.5105133 29.590078 10.573356 -25.25137 8.59622 -3.9491563 22.674744 48.078663 27.628128 52.76119 -12.347855 -48.9686 4.2277956 -21.859415 -2.2082021 17.603832 -6.5999823 80.5419 20.41145 -24.239983 0.48271537 23.512066 29.508402 22.284819 -10.389298 -7.5318265 5.477838 34.994823 29.816832 -6.910329 -1.1032557 -30.547108 7.4294147 -29.174492 -1.3726841 6.263802 -9.738048 11.248286 -25.601797 5.9124193 -6.286928 18.675915 14.918302 5.661339 18.610117 3.7980132 22.256954 2.0916727 2.860389 5.414062 5.326853 0.45870423 -4.1708026 15.183104 35.66484 16.535849 -4.6292343 -10.596402 -0.55985856 -3.958877 22.800116 7.2840633 -8.148577 -24.33002 -12.513402 -16.597391 24.398373 -5.5853834 1.2914312 14.861337 -20.521841 -7.250032 -6.2103877 0.2178318 24.867369 -10.238838 -28.083664 -29.40519 4.0396633 16.107302 9.292263 2.4974499 6.527338 11.229439 4.862499 -7.9519367 3.1264076 36.258415 -0.49162054 -37.794712 -17.97293 -11.386141 -9.45049 -3.5224988 -3.560245 26.214321 6.912727 3.5690734 -23.079075 -4.7609954 -5.646913 7.308557 10.193884 -16.614431 15.433201 20.69108 28.4054 -1.503113 -43.505093 -22.15354 9.480044 -22.324804 -15.134869 8.124761 -1.7089481 6.7148576 -14.214958 21.560791 10.890571 22.096008 -2.6714237 1.0248924 5.039252 2.8688896 -1.0249002 43.070408 43.180653 -1.5490705 -19.975142 20.71322 17.64954 6.4990273 -12.610847 2.7309968 -1.2620684 26.477728 -24.023819 -16.640568 -15.078785 33.18472 9.8652 8.827941 -14.879161 49.801 -2.036391 15.572073 -36.084045 -6.8757014 -11.481795 20.198305 12.277068	Alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp is a linear octasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6).
129011061	7.384204 3.817335 -1.0441844 -1.7469487 -2.314498 -7.844664 -5.4170246 0.078169465 3.2726943 8.613599 8.892621 -5.5955663 -3.4962056 9.803345 3.4912972 -0.41612735 9.863113 -2.7178583 -9.964592 7.7886496 -8.273109 -7.93568 -8.242835 -1.3253278 -9.282739 1.0686302 1.0153043 14.961698 -2.4335952 -4.29825 0.42906487 2.9724102 -2.2134864 6.895807 11.023381 -1.0187893 -2.2416618 5.306454 -4.430335 -1.6749151 -6.415509 2.5493474 12.118098 2.233202 -1.1402049 -1.9811971 5.112566 -3.211898 -3.877952 6.908651 5.5064793 -4.1465635 6.920145 -0.88306046 1.6035742 8.076703 -2.1329648 7.6689887 -3.3669457 -0.3443573 7.486409 -6.371348 -3.6300187 9.6615925 -5.779031 -2.5807781 2.0404687 4.0552087 3.846829 -3.9679165 -5.408011 0.9498179 -3.3549473 -0.25132114 3.6731517 -7.042114 -4.6916385 10.886713 5.313522 5.436557 -2.83572 -2.9595501 -1.8677554 7.701642 1.8844006 -7.6651783 3.0027072 -3.3488955 11.738448 -4.2993894 5.916161 -1.7599636 -6.1870556 3.409961 -2.913641 4.247924 1.2871279 -0.97122586 -3.8822405 -0.9913681 -1.0116248 -7.8612394 -9.568964 2.3799586 7.6887527 4.521894 -8.58791 -9.948784 -5.6433854 7.943865 -11.899749 3.825552 8.628232 -0.60480964 8.613394 -5.9156246 -0.059371352 -0.23424083 5.080928 9.3654175 4.5927353 3.147248 -5.4760423 -5.3060503 8.279739 -10.361164 10.479806 2.2080774 -4.552626 7.8249784 2.4498246 1.0450199 -8.363573 4.0757904 6.7681265 2.2657063 9.639885 2.1186075 6.795585 7.816569 -7.0357547 0.9535749 1.2241082 3.1164658 2.715684 -1.6152794 -6.940715 8.11942 -3.949352 0.072073445 -1.7518046 -1.373569 -1.9967932 -0.6745943 5.412983 -0.86703944 5.6823926 3.2539415 6.5995803 -2.797461 -8.009978 1.2968781 -8.413784 -0.83380014 -11.454254 -3.5771403 10.160178 1.2448406 -6.188873 -3.1907892 1.3735812 3.919792 2.444049 0.85466975 -3.3589013 -1.3204453 0.95812666 10.051805 -1.0651677 3.1940932 -3.7156825 9.30519 -7.212056 0.5060395 4.9316797 0.6497287 0.35884023 -2.1650896 3.0963256 2.9868422 8.395469 7.8443947 5.5983543 -4.845484 1.815382 1.6062384 6.8891034 0.083106786 1.6518166 3.6742635 3.3904448 -0.82792574 7.693652 7.9917393 6.379545 7.2221146 2.1503642 1.1383293 1.6380696 8.558141 -1.7766229 -2.4776976 -7.304829 -5.046612 1.9910918 3.2314835 1.9160936 -6.5588117 -3.3944576 0.5036154 4.1647863 -6.3299413 -4.402492 0.81411266 3.4049206 -8.904302 -3.8831353 1.5269892 1.0330868 7.0399885 -1.7185929 -0.12190367 5.2834344 2.089792 1.1555402 3.6891665 5.017176 1.5658208 -2.2889757 -7.793545 -5.3245697 -3.2966778 -3.607081 2.1234825 -5.6971107 0.2211503 1.3461382 4.126097 -2.7960641 -5.5362005 1.3029187 1.4903121 -0.9115144 2.6878874 -1.2775965 8.400701 4.5966563 -6.3710213 1.1809621 1.7424055 -5.741884 2.0628238 -2.910312 -0.21711162 -5.3876123 -6.4957066 0.29735568 -1.254987 5.7587132 1.7895718 -2.0988107 -2.4320717 -3.9269483 7.6815257 10.199709 -0.9222443 -1.2119637 -4.9226713 -0.7115181 -7.6290836 -8.214947 -5.6958203 0.2683026 1.9582856 2.0176537 -10.106627 -9.6718645 -3.3892655 11.384998 4.406722 4.00776 -3.873153 13.209248 0.07522825 -2.7877264 -10.575797 0.31534117 -3.3390045 3.439738 5.5827165	(3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate.
10167806	-4.590181 7.5121846 1.1371846 -3.105578 1.1425128 -23.839937 -2.8613117 2.3403406 10.44365 3.100654 6.829106 -12.8036 -8.697112 19.772823 12.623752 -0.97961426 11.03764 -6.754177 -31.914642 13.974363 -8.74821 -18.728586 -7.4559 -9.182908 -4.5519953 1.1846364 -0.08409829 12.055205 -1.153332 -5.835526 1.2092416 -1.3200325 7.0586853 10.010078 15.19531 3.2748733 -3.4303496 9.561732 2.8454587 -2.980465 -10.016895 3.6649718 -3.4190009 -7.101671 1.6278918 -1.6315656 7.6425953 0.8202361 3.0905304 24.937397 10.762723 -2.1076877 9.730563 4.17216 9.717712 3.8545878 -10.686297 3.0490482 -5.60558 -2.2362125 -0.91488683 -8.433319 -1.8007593 4.981522 -5.0842495 -1.7924023 3.847599 6.238846 -3.150926 -1.0355773 4.606443 1.0376321 -7.9645824 5.0287514 -2.4213874 -10.902654 -19.620876 20.853556 7.911332 9.6566725 -5.715313 -10.098048 -3.5126288 1.7931858 5.307651 -2.2442336 6.050204 -1.2876112 15.669167 -7.8648186 -2.4750154 -8.405464 -1.5655016 1.0476137 1.4335154 -2.9673772 7.799865 3.2197583 -4.5446143 -2.111075 7.4325676 -9.744472 -17.875732 -1.8409127 14.254673 5.7472696 -0.9622412 -2.8062227 3.8738256 0.074860156 -11.055695 3.9769242 1.4736364 -1.710979 19.333948 -12.574532 -2.4523711 0.9131233 11.40518 13.942146 12.343153 3.4553318 -14.782578 -6.2496533 12.478213 -21.745237 16.62115 11.041348 -16.763746 7.52389 1.6629014 3.965023 -17.013182 11.3845005 28.164127 10.593072 2.2010741 -7.66455 14.465346 19.054087 -10.342231 -2.771995 0.45074406 8.652408 27.159496 -10.85253 -7.469075 11.979175 -16.04259 1.8312755 16.426159 -0.30405506 -21.927732 5.7575674 -6.1834555 8.096603 20.35024 8.075099 13.209453 -12.490319 -15.534479 2.3053231 -7.066217 -4.308213 14.729772 -4.506402 33.1903 10.175125 -8.782323 -5.3395553 6.4199862 11.754384 12.444263 -4.731843 -0.9310102 0.43230286 12.360976 8.646588 -6.030389 3.6253529 -4.9109755 -1.25472 -17.799084 -4.118563 4.2671204 -6.278553 -3.278369 -2.2868788 1.361971 0.64499336 10.618356 3.2619252 2.7564394 6.6936445 -7.043879 4.45235 5.1382923 -1.7760072 -1.3651214 -1.5767559 3.0113342 -9.749679 6.9849477 13.10925 2.2748692 -1.5038018 -4.7489166 -1.6810347 4.1134176 7.7166967 -0.9071208 4.2657285 -6.6372213 -3.4295278 -0.13437311 7.1937075 -1.9273884 5.6444182 1.1045717 -9.7195015 -0.51972306 -10.334225 -4.9088593 4.4185896 -8.669882 -10.056558 1.0279881 -1.4721318 6.845023 -3.533033 4.886233 11.059344 5.9914165 -0.57974267 -7.829746 -0.6694898 6.3423834 0.85449415 -10.857469 -8.063468 -2.3011699 -8.461187 -6.9228964 -1.0146058 9.88534 0.5196666 4.88231 -6.239372 -4.054385 -0.6551436 3.6548252 9.124586 -2.0725849 5.9782276 1.6822402 6.1372685 2.90385 -18.247665 -2.9639916 -3.0821419 -6.887913 -9.489202 -3.6402295 4.7190294 -7.0529346 -2.843122 5.2675343 3.55908 8.007161 5.003571 5.940704 -3.2140718 -0.68537503 12.605834 21.075052 9.534823 4.129054 0.0818229 7.8018985 3.0053332 -8.652768 -10.347247 -3.764802 6.7094464 13.01122 -12.493298 -1.694034 -3.8163686 17.744192 5.773919 2.3308089 -3.5898194 20.27856 -3.025979 5.3678327 -15.062718 1.6910456 -6.561433 8.2698765 5.975443	Quercetin 3-O-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside is a quercetin O-glycoside that consists of quercetin substituted by a beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a disaccharide derivative and a quercetin O-glycoside.
86289617	5.2379584 10.339773 3.3591008 -11.655741 6.7637796 -10.7123165 -4.284513 11.930447 -8.137909 6.011036 10.121543 -15.146442 0.7964539 -5.1914535 -3.8387291 -6.7949867 -2.830513 8.20118 -17.890676 0.81842 -12.261491 -9.01945 -2.6464164 -22.298092 -5.6238127 13.613296 0.70757836 13.420794 -10.584404 -10.819945 2.172659 -7.7509146 -1.2976104 11.502146 12.449408 9.901212 -8.849342 24.693447 -5.0342956 11.1957035 -5.2952237 -14.531871 -2.3800828 -4.995795 -18.986568 -0.2780598 -3.6284544 6.293754 -0.7788409 11.621232 12.869827 5.5424614 10.085233 10.025995 9.991691 -12.944048 4.686034 -2.3198557 -1.0567002 -8.020496 -3.400835 -18.210955 7.541127 22.493353 8.988197 1.4389037 -0.110942006 -3.1685288 5.360513 -0.8275993 -0.8425588 -1.3561178 -10.7605715 10.857088 -4.3034587 1.7734274 -3.8442097 10.373396 2.1651788 3.7101161 -13.116728 -4.492878 0.35816735 11.939642 3.248753 -1.9400382 8.852726 7.024072 22.766623 -9.388335 2.9829285 10.635971 8.646165 -1.7243739 -0.019076556 -0.34748095 4.4844575 -1.7640558 10.4748535 14.21957 10.938857 11.05377 -9.123524 -1.8395706 -13.710158 6.105079 3.6034074 2.8427696 6.1639395 18.059694 -10.659668 7.359798 -14.51912 -1.9883133 5.4742236 -2.940588 -3.2181525 5.90516 10.839033 16.155296 19.82884 7.689651 -17.580198 -0.27939665 6.8567357 -24.576023 15.37792 19.695211 2.2729592 12.567199 20.778503 -9.988596 -8.261469 11.002155 14.190973 -5.0205097 8.172773 5.1268587 25.61732 -0.28195724 -10.527134 1.1302247 1.0424457 10.126016 21.249908 -26.16039 -8.642808 22.65202 -16.9068 3.82927 8.330519 1.2439996 -12.457433 5.245827 -10.462214 7.6526127 13.491934 20.189419 26.11528 -2.4426866 -17.780958 2.2960258 -14.440537 -12.824842 13.876026 0.4396377 14.211111 14.615587 -9.531881 11.996383 8.426312 17.098902 -0.5430018 -0.7547248 -5.1299133 -3.3680315 27.000462 11.361284 -21.063147 -24.437109 1.777595 2.1622221 -8.363464 2.5871549 14.763672 8.945398 -0.6365901 -0.08346745 9.824629 14.922215 6.2133064 22.492329 -5.038407 -2.5673816 -2.111602 3.5410485 0.8295376 11.714839 6.761763 1.4811621 -13.912693 -3.540856 8.088341 8.178713 4.3277073 -11.753322 0.25757164 1.6422777 0.32771337 3.4009542 -6.0259748 -2.7112024 7.716766 -14.335965 -0.9670102 1.7242303 -13.228416 -1.2766886 15.950289 -5.663788 -6.686628 8.161376 -8.278136 8.655538 -30.901567 0.96674883 -10.230643 0.46500808 -11.355556 12.670904 -0.9853535 4.385532 -11.863871 -7.0986824 1.3789644 1.0165529 20.50302 1.1771963 -7.511501 2.3157098 0.26156333 -4.6374817 6.5862727 -4.952733 9.679926 4.544852 3.828464 -5.9534836 -5.603947 12.438443 10.812643 -0.9914715 -0.29909006 4.228965 1.8208702 -4.633692 9.315511 -16.14983 -11.212443 -6.7225127 3.8426073 -9.998406 -1.4417193 -8.04537 12.894018 -1.6391962 2.3841686 -10.072495 13.770217 -6.905282 -8.664532 -4.6737766 3.8201118 -0.0023679882 5.6121635 19.652431 -8.117407 -11.38929 11.418681 -4.993025 -6.047616 -4.5453787 -6.1600933 -4.2481747 17.192085 3.537067 3.3355508 -0.85904855 11.453663 7.1821594 15.69817 2.1312234 11.913995 -2.5948224 6.6299706 -14.378962 6.174851 1.1240766 7.824603 10.617526	N-hexadecanoylsphinganine-1-phosphoethanolamine is an N-acylsphinganine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. It derives from a hexadecanoic acid. It is a tautomer of a N-hexadecanoylsphinganine-1-phosphoethanolamine zwitterion.
45266860	-8.228888 30.910501 14.131856 -3.5388582 0.056835074 -66.95069 3.908556 -1.8366556 38.00837 11.051826 -2.5447292 -16.579819 -33.826984 24.137083 15.35254 -6.71636 16.149628 -25.274343 -82.81041 38.487915 -21.396198 -48.54838 -36.13114 -18.306787 -31.403423 11.127655 8.076479 20.515034 5.715257 -19.549707 9.271113 -8.553819 8.089032 29.355314 58.30832 0.7493367 -15.826129 34.345516 4.34309 -0.21292493 -38.680645 10.554561 -7.5581603 2.0329554 -11.451994 -0.71353114 -4.0601077 24.166582 -5.9215875 70.57192 23.656847 -8.839266 31.385391 2.514802 47.61796 2.653489 -9.991504 33.571335 -11.944148 -7.309005 12.754141 -27.269192 4.882655 22.54417 -18.485867 -3.4242985 16.990826 13.490378 -3.5051901 -24.374752 1.4643317 17.811115 -28.980175 14.369309 0.6354165 -18.97504 -52.429966 39.805157 -3.3832588 10.014105 -30.607159 -24.144537 -13.992597 9.169631 19.02322 -8.632937 32.513912 10.77542 29.339272 -12.391321 -2.9359734 -6.642101 -2.590022 7.437357 -3.6121085 -13.110944 25.883856 10.148084 -0.17907403 -10.562584 32.2595 -2.6775148 -44.664757 -4.1261687 32.310448 13.518037 -3.7683768 10.954814 5.35263 13.081645 -22.660559 17.299612 13.432747 -7.8025312 49.539097 -30.459053 -19.487007 16.868385 35.78047 24.322176 30.01603 12.613716 -42.525757 -12.37767 19.047209 -63.957546 50.330433 29.773008 -42.79091 24.91678 -0.327915 12.757175 -38.582726 50.105003 72.74989 13.208114 16.500422 -10.651866 50.490097 42.4255 -27.963781 -0.78282535 14.136241 14.900179 72.744415 -26.603943 -24.337246 51.72945 -40.177658 6.8922033 30.030376 14.571867 -32.157402 12.592311 -0.72486866 21.765152 61.968384 34.863087 62.225346 -15.776258 -57.50028 3.2787035 -26.59414 -2.530711 20.202194 -7.2772007 92.83976 20.284397 -30.866407 1.6583217 24.981165 35.368916 26.155876 -11.242136 -11.1205225 5.8387704 44.203632 41.857765 -12.29741 -5.558089 -36.5278 4.6226535 -34.84423 1.8262105 6.2268944 -11.864015 13.883455 -25.469131 13.608136 -1.2854826 21.574116 20.171185 7.1893 22.329306 3.9925294 25.590487 8.274486 5.359681 7.064844 6.008635 5.010441 -2.1959445 20.124006 43.504402 20.47567 -4.3441467 -9.528077 -0.98544115 -2.2708876 25.529482 10.901966 -7.71862 -26.314882 -12.080846 -17.634298 27.4217 -7.379666 2.515132 18.48172 -21.69766 -6.6090317 -5.6266413 0.45908034 33.93483 -17.298042 -33.430893 -31.740341 11.129337 13.76176 15.332514 2.1482244 9.263397 10.408898 5.020462 -4.266704 0.81209254 38.46615 0.41210246 -45.98362 -22.601337 -12.2881975 -8.0098715 -3.1326036 -7.0986676 34.12235 8.354041 2.129519 -24.038164 -8.044161 -5.7537656 13.536698 11.972436 -20.616491 20.984684 23.994364 26.92124 1.4226226 -50.129128 -22.295116 14.719523 -23.64412 -20.106745 11.540609 -1.8376398 8.599062 -14.291658 24.918705 14.51775 31.640785 -8.085629 3.6958427 3.572793 -2.0470386 0.18355338 52.793728 52.640343 -4.483999 -23.810614 23.912992 20.56903 4.379791 -9.544146 7.0024214 1.3940212 35.820156 -27.724049 -23.75386 -12.57403 40.637825 11.419063 13.247916 -20.356266 60.679024 -8.406752 13.562164 -49.164337 -9.304734 -15.45503 28.210697 13.54819	Alpha-D-GlcNAc-(1->2)-alpha-D-Glc-(1->2)-alpha-D-Gal-(1->3)-[alpha-D-Gal-(1->6)]-alpha-D-Glc-(1->3)-[L-glycero-alpha-D-manno-Hep-(1->7)]-L-glycero-alpha-D-manno-Hep-(1->3)-L-glycero-D-manno-Hep is an oligosaccharide derivative that is a branched octasaccharide derivative consisting of two galactose residues, three glucose residues, one N-acetylglucosamine residue and three L-glycero-alpha-D-manno-heptose residues, one of which is at the reducing end. The unit constitutes one of the core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from Salmonella species. It is an oligosaccharide derivative and a glucosamine oligosaccharide.
4757	-0.41214272 5.7363925 -2.1953843 -3.0085046 2.3787692 -4.3119183 -6.967665 2.3553367 -4.613115 3.1718786 4.82407 -4.4413414 0.7252594 5.4576817 2.8383572 -2.8483534 0.24021077 1.697758 -6.601533 3.0093825 -3.2297678 0.28773698 0.21203849 -4.8004937 -1.2768923 -1.0279537 -1.5242622 3.5259974 -0.42812675 -3.061028 -0.88365895 0.106611975 1.4075996 2.4355843 0.14493902 2.7423227 2.296461 0.86886984 1.5514712 -1.2345026 -1.0566634 3.7349408 1.1990563 -1.097083 -2.2431529 -1.9112327 6.667985 -2.794452 -0.64465904 1.8411529 4.875782 0.40917647 1.8707231 1.8981832 -2.3618789 -1.3896123 -2.3158875 -3.7983136 -5.103866 0.6735831 -0.60031456 0.46367443 0.05113099 1.6059262 -0.96752053 0.15972535 -2.7302136 0.25559166 -1.4401062 2.2239478 -0.8979769 1.8887489 -1.8162372 0.03251797 -1.3724554 0.93216646 -3.0912118 4.706925 3.3875263 4.3340535 2.5965097 -2.7527947 2.687046 -0.22595218 -4.4863067 0.62231463 1.2109545 -1.5614008 4.401521 -1.8573279 -2.0989275 -6.7315435 -0.4423473 0.742313 1.5849606 1.329083 -1.2842143 -0.77539 -4.514112 0.5061331 -4.011457 -3.2787974 -2.9571345 -1.7185112 3.0152273 0.47915626 0.5130412 -3.0895832 0.75876474 1.517689 -1.4697292 -3.7064972 -4.596696 -2.760157 6.477839 -4.019753 3.998314 2.226141 0.92524767 3.9800587 1.6918755 -1.3932617 -5.639623 -1.7110759 7.8550544 -3.4613476 4.9227595 3.7271664 0.8910575 -0.07524421 3.3838887 0.7947374 -6.5036473 0.8160669 4.7112927 2.9376793 -1.7596366 -4.607238 -0.4782469 3.4080167 -1.9139932 -1.1906916 -0.8473962 4.34546 6.736364 -2.154113 -1.0547669 1.0378153 -5.6489286 1.4904352 7.4850063 -2.9657876 -9.771898 1.0435215 -1.6010463 -1.2355871 1.0118805 -0.013492227 0.75287616 -7.703848 1.0884606 -1.4647349 -4.414221 -1.8099123 4.0310864 -2.7587566 7.24654 2.4220965 -0.83803946 -1.590769 -0.38720122 -4.0360904 5.680154 -0.31429398 4.0920014 -2.909994 2.2244318 -1.9616663 -3.1121314 1.0787401 6.0812645 -0.32204932 -1.9762665 -0.9728152 4.2689085 0.018600896 -5.666667 2.8755357 -2.6266453 -0.88795304 7.988401 -3.2805228 -2.702271 -3.2739432 -4.2150235 -2.5672293 0.91116923 -0.7991614 -0.93629074 -1.5973388 3.0339656 -7.014975 0.51625746 1.9454174 0.3183822 1.4718372 0.26592076 -1.5762553 7.063573 2.639893 -1.3786204 7.4630933 3.2769504 5.356631 4.65199 3.4856896 -1.5709836 3.3916683 -2.0452569 -3.34075 2.6358864 -10.311613 -4.830762 -3.8867233 -7.29627 1.1926212 6.6342115 -4.012973 1.7589902 -2.6919663 0.4094759 7.287748 1.9324217 -2.9486666 -2.2834716 0.7721494 -1.5449749 0.5321108 2.5711749 -0.6182586 1.0861275 -5.5594497 -2.664976 -0.408703 -1.2655413 -1.5976791 2.7848296 0.527055 -2.732977 2.960206 0.934825 4.002344 4.51772 -1.4443994 -3.3027008 0.72664434 2.4799428 -3.5758982 0.21642092 -6.2011237 -2.0667088 -1.1815269 -6.746921 4.488542 -5.4307103 0.01095283 -4.4972014 0.51557314 0.4755903 4.65329 1.5697675 -0.19039519 1.7254953 5.323889 9.055928 -4.1786137 4.4952426 2.5835907 0.06569685 -1.3457568 -2.582118 -6.702556 -2.35522 5.9095197 0.8477263 -0.7497682 4.6197844 -1.847897 1.7317902 -2.8053627 -0.32683247 1.2524159 4.029102 -2.2867005 1.0798477 -2.428824 0.36318934 1.7825738 -1.2427375 2.0309622	Phenazine is an azaarene that is anthracene in which the carbon atoms at positions 9 and 10 are replaced by nitrogen atoms. It is a mancude organic heterotricyclic parent, a heteranthrene, a polycyclic heteroarene, a member of phenazines and an azaarene.
16795290	-1.7815582 2.8551123 -1.088902 -3.7872856 1.5730802 -4.510699 -3.1050396 3.5366893 -2.5652096 2.3851247 1.684133 -3.780406 1.7115614 -0.1947957 1.1817825 -2.2127244 0.5662083 0.9741912 -4.8308377 2.948951 -4.3374686 -3.2470646 -1.1031696 -5.7421 -0.10285668 1.543673 1.3399285 3.4010506 -2.9075904 -4.7962513 -0.85732865 -1.8455315 2.39793 3.006425 -0.24038231 3.7847507 2.0286822 3.7901459 0.6513423 4.116292 -3.1053512 0.7405926 1.9262016 -0.7503829 -4.442033 -1.4083328 2.9694197 -1.4251033 -1.7077239 2.5968256 3.8246174 1.4414264 3.5236142 3.205412 0.43234846 -0.505724 0.25099614 -1.3794591 -1.5966122 -0.98848236 0.19239125 -2.073322 1.748708 2.1035357 -1.9581693 0.99630183 0.33690327 -0.0928794 0.38918942 1.5255766 0.22639266 2.595394 -2.651894 0.89411396 -1.8478615 -0.03683363 -3.089054 1.0305741 1.6449099 3.340388 -0.43698958 -3.1560001 0.55277157 1.1598232 0.45950347 -1.3296041 0.010986693 0.7068393 3.1963797 -1.2558756 -1.7677298 -1.3889288 0.06098683 2.2722607 0.5198577 0.054231465 -0.27515343 -0.32745445 -3.0748158 -1.2708702 -0.6940554 -0.53123474 -3.5759811 -3.507631 0.9148602 0.0047956184 -1.2590089 -2.2834945 -0.18754342 2.782619 -2.5482788 -2.4220777 -3.7368505 -1.7840018 2.3604708 -2.4022043 2.9800627 2.8173342 0.45590886 3.3419435 1.3934239 -1.3020059 -3.4670458 -0.91112447 3.4902723 -3.7108033 4.4856114 4.5635543 0.8902086 1.6219636 4.0702424 1.3563669 -3.3440816 2.0315802 4.34602 0.45616573 -1.1108625 -2.2253003 6.0080576 1.7716455 -0.15963402 0.21807534 0.73692834 3.5561228 5.423318 -7.1067452 -0.98862594 1.9355744 -4.930852 1.6034089 5.0226374 -2.5075758 -5.2504625 0.44036645 -1.0511713 -0.55672777 4.2135673 1.7874161 3.6929517 -3.629583 -3.9725924 -0.02061246 -3.1025872 -2.4988618 2.1520715 -4.102519 7.2409825 1.7905813 -2.7437732 -0.5386127 -0.71058315 -0.6935463 4.6179605 0.5597205 1.2114452 -2.3371384 4.106654 1.5688388 -4.202219 -2.554172 4.9959383 -1.4018447 -3.40595 0.76307404 4.832522 1.6411785 -3.353115 1.0779436 -1.2282747 1.2347944 7.218549 0.93986946 0.17538661 -1.79191 -2.4440649 -0.39590436 1.9544626 1.5771936 0.8630073 -2.1701868 -2.1023965 -4.313162 0.8991096 2.9829676 -1.9281253 0.8416384 1.5631897 1.2042372 4.0770726 3.4228017 0.3961318 3.2571588 2.521475 0.54539824 3.4187293 1.1533542 -4.916207 -0.7208917 0.57408434 -0.94406146 1.142415 -2.231928 -4.868455 0.9182374 -4.3561406 1.7687054 2.4615932 0.8205085 -1.4859755 -1.1287163 -0.88962966 3.3541956 -1.7382649 -2.633943 -0.03203991 2.2029262 0.7919038 0.3769809 0.00031409878 0.7704656 1.2721796 -2.0594177 -2.6919985 0.63736 1.3075367 -3.2073503 2.3836837 0.010166723 -3.7987647 0.34913847 4.4937067 2.20176 0.48680273 -0.8284496 -2.913757 -0.13212734 4.6265836 -2.9879582 -0.8285403 -3.4291656 0.18644258 -3.5259755 -1.9971977 1.9005419 -2.7255852 -0.45386067 -0.5330706 0.5064144 2.345502 0.56793624 -1.106262 0.80923975 3.3250005 5.1478047 6.339999 -2.585791 -0.1528616 0.9803287 -2.3490906 -0.051712096 -3.7808862 -2.1171296 -0.41268364 2.2648618 3.527585 -1.7750461 2.3387353 -0.30524394 2.8627548 -2.1640744 6.23162 -0.6742548 3.550287 -1.1892142 0.027742565 -3.7659373 1.6192061 0.6019335 2.998842 2.7243476	4-pyridylacetylglycine is an N-acylglycine in which the acyl group is specified as 4-pyridylacetyl. It is a N-acylglycine and a member of pyridines.
91825569	-5.5476995 13.374086 4.073117 -6.2684 -8.473481 -28.428467 1.9037648 -1.0542501 11.263673 7.218016 5.652272 -7.3364587 -9.7400055 1.5215676 2.8326595 1.5283823 9.00125 -10.789051 -31.168507 17.580555 -9.9424925 -30.059763 -17.96709 -10.012698 -7.8214006 5.15909 10.393513 12.611938 1.0459478 -14.324385 6.2370734 -11.584436 0.50847685 15.843571 19.647154 6.946471 -8.19132 16.321749 -0.3518374 2.901757 -14.957043 11.2435255 5.1483727 -1.7526039 -8.34704 -0.52466667 -1.462478 12.077455 -10.147492 26.286621 16.028488 -3.0274072 13.795549 8.598204 17.372974 3.867454 -0.013467036 21.898737 -3.8260655 -5.6439896 13.342687 -13.047851 7.376044 17.383152 -13.144712 -0.5429206 15.015647 4.065767 0.8875984 -7.427634 2.1266906 7.572738 -22.17025 1.5070431 -1.4718735 -5.7089596 -21.301622 13.416684 4.644369 7.3893857 -19.10102 -13.908413 -7.107706 7.6862717 11.8790045 -11.309316 10.926206 5.876396 17.52243 0.04497043 -1.0922357 -1.6075609 -0.40957138 11.944051 -3.8859377 7.431836 13.242006 0.49573162 -7.3993464 -7.110894 16.791323 -3.7346795 -21.423817 -7.8533707 10.394183 -0.17595412 -11.062367 4.4243746 0.2592904 13.665971 -11.613398 1.6063035 -2.0442843 -1.0611848 21.932121 -13.401708 -6.992025 12.3020525 14.80537 12.075778 6.479419 6.0115395 -15.980876 -5.983438 14.790142 -21.33112 21.680012 20.399008 -15.639568 13.36739 1.3828695 14.327688 -29.07132 23.947582 31.741142 -1.077511 1.2642026 -3.1909494 36.01382 17.751228 -8.146367 -3.4101 1.8569884 11.590552 28.97533 -23.043783 -10.231766 23.679386 -12.989091 0.51354045 2.1953259 9.407519 -20.80047 8.072841 8.693478 5.2363615 28.033455 17.086401 28.01873 -8.63914 -26.932905 -3.7488694 -15.775883 -2.8545763 3.6802278 -6.0594277 36.85929 9.779049 -20.395058 2.7828057 9.656654 15.60946 15.685074 -3.6721137 -7.37849 1.4035246 32.349255 28.447096 -9.094601 -6.5095897 -11.52668 -2.7978601 -18.528273 8.6875 4.8806343 1.3247292 -1.2043508 -4.5563474 10.009943 2.2297652 15.547991 10.512112 8.119146 2.1047966 4.5302095 10.781841 12.4158945 4.6243896 6.334265 0.85022324 -2.5967622 2.0800478 9.010954 17.505577 8.125644 -2.3468232 5.374544 -3.159093 3.0322196 9.031776 9.849929 -2.6545231 -7.500395 -1.0933808 -0.21108213 11.925916 -8.367759 -3.9338589 12.016789 -3.0679634 1.2712723 5.788055 -7.2531414 18.241673 -16.167463 -9.000993 -12.17674 13.562763 -2.781115 13.478933 1.6565623 5.438929 -1.4278336 -1.4906389 3.5904965 -1.4158387 9.677345 1.683652 -23.035543 -15.859251 0.9997607 1.9890562 -2.322535 -4.8964477 13.132393 -2.237893 -1.4263114 -6.653686 -8.53975 -0.70867145 12.225912 6.20587 -6.753101 11.166738 4.2452073 6.9251986 4.966122 -15.735565 -5.407981 4.838857 -7.078651 -11.502428 2.4552946 -1.2470537 2.4406621 -3.3623393 10.758635 7.851924 18.388397 -9.998715 3.7001896 2.9715717 -2.7773316 4.2965674 21.414394 19.330973 -6.6035137 -9.070885 6.6372423 8.742015 -4.791225 3.4337807 6.455638 3.0291893 14.9464035 -11.860966 -9.3262615 0.10882771 16.815569 2.1645734 16.558897 -18.158396 30.419195 -8.910071 -0.18074903 -30.985312 -6.5468707 -6.328781 15.247329 10.869837	Alpha-Neup5Ac-(2->3)-[alpha-Neup5Ac-(2->6)]-alpha-D-GalpNAc is a branched amino trisaccharide in which two N-acetyl-alpha-neuraminyl residues are linked (2->3) and (2->6) to an N-acetyl-alpha-D-galactosamine residue. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
138388114	-0.406287 5.1709304 -5.8557816 -2.0776234 -1.3627678 -6.0514917 -6.413048 2.6853478 0.00399065 2.754159 5.442728 -7.496609 -1.4359443 8.258824 1.3421749 -1.724728 4.673019 -0.83684325 -11.522145 5.3792186 -5.965189 -3.781624 -1.6428106 -4.9642854 -0.9896379 -1.8794276 0.7791536 8.656931 -2.9366121 -3.9659789 -2.0020764 -0.45541924 2.861611 8.333473 2.2820094 4.00837 0.37846532 3.9033754 -1.6395258 -1.0192176 -3.7722666 2.0820434 5.02323 -2.3079944 -3.9803457 -2.596669 6.53123 -4.405975 -3.000883 5.2784176 5.0319757 0.34400612 4.8236904 3.9773386 -0.60330254 3.5661018 -5.1093726 -1.9356737 -4.955198 -1.683145 1.3910993 0.63143057 -1.7697845 3.657815 -5.3048825 1.7341799 3.5242064 5.172008 0.7714971 2.0060923 0.90156806 2.566549 -1.7329433 -1.3127043 -1.410486 -4.3096504 -4.944278 8.204109 9.676879 8.56355 0.5172545 -4.5154433 0.16551088 3.1160753 -0.067945406 -3.2148862 -1.1826415 -0.35000283 8.599654 -4.4709496 -0.40397298 -3.7923634 -2.5818303 2.3347633 -2.1548421 2.6915812 2.4965954 -1.5084972 -5.476637 0.74269205 -1.7967539 -4.5094123 -9.839463 0.005175844 6.485341 1.5777569 -3.2329664 -4.0904236 -2.2068727 4.1812487 -6.4686193 -2.2076075 0.7997663 -4.139235 4.7989407 -3.2081976 4.047209 1.9296544 0.93029296 8.576008 2.5640707 -2.848048 -5.484595 -4.499016 5.315509 -4.3378687 7.9795547 1.7934605 -1.2635622 3.5920293 5.8049536 -0.81210035 -7.856215 4.2291884 8.205665 2.330989 4.0535016 -1.2541279 2.8780985 7.5044155 -2.8890703 -1.9673346 -1.9036026 1.8833151 7.3216915 -3.1256628 -5.214363 5.8709097 -5.6789412 -0.3267848 5.116957 -3.3661907 -6.996095 0.08022143 0.7566491 -2.4574368 6.912038 -0.3553822 -0.7596143 -4.388588 -3.2077465 -0.6335738 -6.8139057 0.41166726 0.48343885 -6.639792 10.885918 3.556113 -5.741334 -5.0452685 -1.5504134 -0.43705988 7.1997104 -2.59439 0.53319484 -2.720145 3.6941366 2.626043 -1.9607258 3.0850663 3.9832265 2.6718996 -4.605755 -1.495615 3.2688394 0.15821113 -3.8595226 2.2887883 1.0984678 -0.28938127 6.3881392 2.1426044 2.1110916 -1.1230581 -3.4109647 -1.6947474 3.7169147 -1.5924774 -1.6714576 0.122283965 0.63245064 -8.484778 2.36987 5.3129983 2.3942223 4.7227645 0.34996843 -2.3044934 5.0510564 4.74368 -2.114685 6.093696 0.9280883 1.4185141 6.090141 2.2034395 -1.1283735 -0.98095155 -4.497525 -0.8932177 1.5582154 -7.567216 -6.5797014 -0.83158207 -3.2116394 -3.4319148 3.293442 -3.6505332 2.1310894 -1.815808 2.121603 7.281899 3.3737116 -0.78671193 -2.1077194 3.1136837 0.50153846 1.1249413 -0.7325599 -1.3022828 -1.8585877 -6.5708528 -3.7766914 2.8116462 -4.7471857 -2.570473 6.3141966 1.5966476 -4.1127286 -2.6466513 3.6784403 4.5654283 2.7202084 0.9363995 -6.7658997 0.86765516 4.8400197 -3.969977 2.5792408 -4.368818 -0.62141675 -3.4610815 -4.161895 2.9774861 -8.272206 -2.629059 0.36854205 1.6324215 1.7661401 4.271775 2.6043372 -3.9415424 0.070757926 9.2890835 10.143374 -5.293042 1.0854148 2.7752411 -0.16854672 -3.874038 -10.921777 -7.052177 -2.6621597 6.0000286 3.1227634 -6.3192854 0.98679525 -1.1821134 7.474725 0.85026646 2.8215966 -2.2451234 8.581665 -2.7484984 1.2430022 -5.829374 2.5166821 1.2477528 1.9839149 5.913383	3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is a carbobicyclic compound that is 4-hydroxybicyclo[3.2.1]oct-3-en-2-one in which position 3 is substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group. It is an aromatic ketone, a member of monochlorobenzenes, a sulfone, a carbobicyclic compound and an enol.
49791951	1.7200905 4.294306 1.967489 -4.6106267 -1.9016814 -7.497742 0.2720024 4.169197 0.19271913 2.3660753 4.453555 -3.6089394 -0.7553353 -2.0645149 -1.571002 -4.655166 -0.3642941 -0.35735548 -4.385605 2.3254635 -5.6808615 -5.916482 -4.708287 -3.7419653 -3.609366 1.297662 2.543005 2.841874 -2.712085 -5.1981363 -1.9808841 -4.0798273 0.6155188 3.4142323 3.9358034 2.9249842 -0.008571118 4.1296573 0.5556244 5.4911437 -3.025505 0.4085199 -0.6196177 -1.8911996 -5.3048396 1.9612916 1.0513235 1.3159343 -3.2220004 1.881571 7.3762527 -0.7779314 3.0872278 3.926246 6.2339277 -1.1451933 1.6905278 -0.95513266 -2.9797175 -0.9305456 1.5487841 -2.3839505 2.3639274 2.2764487 -2.0959592 3.8541188 3.261379 0.3386632 3.090586 -0.7224142 1.6016659 3.8449433 -6.7727976 0.102832615 -3.2681854 -1.1368114 -6.3491254 -0.371639 0.5736097 2.201568 -4.3755817 -5.362237 -2.9025338 0.61323786 2.186245 -2.0565426 2.2738628 4.7255282 2.9326565 0.87586814 -0.91795576 1.5479631 0.21053927 2.2445188 -3.291766 1.2896358 5.333578 -1.6960114 -0.20384608 -0.2702018 3.7453415 1.1497457 -4.088846 -3.432647 -4.0087075 -2.2145905 -1.829709 -3.0329685 1.9548485 5.364222 -4.671933 -2.236712 -3.1620514 1.7053603 3.5724761 0.38395327 1.2562009 0.07298151 3.0905328 2.7600484 5.2367444 -1.1791685 -5.395361 -1.107368 2.2123587 -5.8505826 7.7273893 7.5568995 0.40019476 3.5444522 5.10709 1.1218252 -5.641572 5.087569 5.112214 0.6069266 2.4559183 -0.77296686 9.681168 1.4750514 -0.14307468 -1.214668 -0.6306952 5.247525 6.772371 -7.595009 0.5214479 5.37643 -2.8433068 0.71516466 1.5343902 1.5552827 -6.1641374 -1.4623868 1.126056 0.7664527 5.8639383 3.8370817 6.270429 -1.1060059 -7.521562 2.413074 -3.603764 -4.560597 1.6853888 -5.763915 5.94322 3.158092 -7.1642184 1.9991763 2.3005648 5.3544874 1.6503891 0.6857296 -0.6184542 -2.8726807 8.113684 6.5338426 -0.47993392 -6.4502044 2.449823 0.06213256 -4.082227 1.4415668 1.145789 0.13704328 -2.1778746 1.5195987 2.429197 2.9743683 4.257703 7.22641 2.2282526 -1.1433595 -3.928232 -0.16833058 3.6378744 1.9634787 -1.4138727 -0.97054046 -6.7737374 -2.1550004 3.1164193 5.877435 0.43477356 -0.34646755 2.9663584 3.087699 4.122759 5.3041816 -1.1967372 -1.0549846 -0.3475497 -1.5791326 0.94076747 0.6218241 -3.6068993 -0.73735815 5.1509075 1.90265 -0.8322973 2.0531695 -4.608835 3.0871131 -5.806403 -1.309221 -0.08100403 1.6463413 -4.2593083 1.4443102 -0.19127995 2.9599993 -4.1385183 -2.2663264 2.0760312 0.770163 4.962448 -2.7236862 -1.6389369 0.053102255 3.6704514 1.1210536 -0.7276812 -2.9867308 3.404214 -2.3445113 -0.15995757 1.6475686 -1.0165689 1.0174971 4.274514 1.246374 -0.36936387 1.2818744 -1.0664023 0.6972624 3.49996 -3.451974 0.9812956 -1.379025 2.0331638 -3.6151981 1.0027882 -1.0124125 1.9119093 0.527201 -0.5719094 1.2590992 3.9884899 -3.515641 -1.2422098 1.8253042 5.7429852 2.6975706 5.163812 1.4595505 0.8160501 -3.2177355 -1.0166527 0.7776591 -1.699955 -0.78171676 -2.536808 -0.5106247 4.0821924 -1.7206517 1.6207991 -1.8719847 1.9888359 -0.45117402 8.574307 0.5388357 3.5711784 -2.9108927 0.0815862 -4.3416815 -1.2275406 1.0897306 4.6701617 2.74817	N-acetyl-L-gamma-glutamyl phosphate(3-) is trianion of N-acetyl-L-gamma-glutamyl phosphate arising from deprotonation of carboxy and phosphate groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-gamma-glutamyl phosphate.
124518515	4.581767 10.232324 1.3300368 -8.318452 -2.2971525 -10.258579 -7.03081 3.3894072 -11.055921 7.014337 13.477762 -10.44507 6.0369325 2.7871852 0.884671 -6.617308 4.31567 4.572344 -17.204596 6.296175 -4.513899 -5.8216605 -2.1698241 -11.352411 -6.522363 4.931143 5.0892305 11.911268 -6.841682 -9.672601 -0.8103106 -5.1566687 -3.1305752 8.768491 14.066501 9.168559 -2.636215 8.554198 1.7107313 7.1371946 0.6640401 -6.6836734 -0.69144773 -0.47350544 -10.221491 3.718156 -0.90239674 1.9294584 -4.3838325 4.0235915 9.872341 5.7037106 4.4789653 7.0016594 2.059103 -3.930376 -0.10735982 0.25551564 1.0728251 -6.68332 -1.630045 -10.748789 1.2022305 14.246356 0.0034687147 2.764395 3.6220217 1.0013105 3.688488 -6.456193 6.63493 1.9736276 -7.8144007 1.2016585 -4.1452546 2.1927414 -7.1396213 7.9929614 2.1004763 6.8540077 -7.7034917 0.121695876 1.1280735 12.502697 3.519691 -3.3034165 -3.013048 0.38902506 11.792948 -4.906677 2.3867946 3.3972538 6.943214 1.1479352 -1.5548584 2.3587847 -0.617395 -0.45081556 -0.9963348 3.5133326 6.3174887 2.1485348 -6.306891 -3.812806 -6.420604 4.7972884 -2.3199208 2.0362008 2.2778919 7.3585215 -5.099493 -2.4862657 -13.380716 -5.021621 -1.9233207 0.18160163 -6.274592 8.126666 7.134955 10.719609 12.075642 0.45985577 0.6990941 1.247426 7.9442015 -17.550436 12.392159 12.671213 -4.0417604 7.064822 12.119452 -3.8364518 -6.0966735 5.949561 9.797263 -6.404066 0.29506016 1.7852542 16.01732 3.868929 -3.3071163 0.9948441 3.8483188 6.4668245 13.114954 -17.282633 -5.938989 10.30947 -7.867828 -0.34738594 -0.850065 -1.748091 -11.243576 5.156933 0.35410732 -0.3078211 1.1569936 10.574493 14.78238 -3.6565151 -12.874302 7.020512 -1.0380825 -7.263005 8.613782 -2.2391293 8.771622 12.206057 -4.2959933 5.320649 -1.3147417 11.386123 -1.0202068 3.0547643 -2.9490998 2.1913958 17.885658 5.748098 -9.050147 -10.176479 4.5534487 0.34918934 -9.192061 0.12263279 8.424193 5.240841 -7.230761 -1.8996471 5.3574834 7.416512 5.2698846 13.263402 2.5450363 -6.805687 2.7396142 5.692398 7.4809847 3.6271138 7.2953477 0.6759557 -0.91077846 1.978267 2.420586 0.5685725 3.0708292 -4.801481 2.3040743 -4.476168 6.14755 -1.360794 -1.2451742 3.4095745 6.775233 -6.664099 5.2237167 -1.5598425 -2.6134288 -4.9679565 8.528159 -2.889718 -3.0397975 9.877068 -5.9043055 5.2015543 -18.827692 5.017016 -8.525593 -0.17657615 -6.675501 7.691129 4.775443 5.6683455 -2.567901 -6.302081 4.4134746 -1.1880423 7.2184563 -4.4265814 -7.383752 -8.684366 -3.0363002 -1.5409862 2.0873773 -5.196753 0.3186932 4.23649 -2.5298526 -2.2299507 -6.722307 9.528502 9.144556 2.8854485 -0.22264546 2.4887252 2.3609796 -4.940628 10.819028 -3.8402076 -7.899387 -4.4996915 4.807007 -8.410108 -4.0784287 -4.0241456 4.280538 3.5989404 11.054056 -1.6345578 10.967876 -3.371515 -4.9239807 -3.5979202 1.8899066 4.0849037 3.2092724 11.117406 -0.8803197 2.1233773 6.42172 -5.3266425 -10.511212 5.43274 -5.138959 3.8343542 10.747056 6.483848 1.7994257 -1.6026645 9.428545 6.38423 11.019919 2.6026978 6.3415456 -3.691054 1.6373805 -4.6976366 1.1779423 2.9152334 4.7904396 4.1721654	Leukotriene E4 methyl ester is the methyl ester of leukotriene E4, the esterified acid group being the one forming position 1 of the icosatetraenyl chain. Leukotriene E4 methyl ester is a more lipid-soluble form of leukotriene E4. It is a leukotriene and a methyl ester. It derives from a leukotriene E4.
122164820	-3.1791012 2.5134387 -3.8422105 0.62937534 -0.09973771 -1.4503977 -7.490779 -1.0422984 -3.1246789 3.6960192 5.9226284 -4.091697 -0.21896133 6.0753307 -0.34752548 -0.8691517 3.3805063 -2.5928447 -10.8511715 5.1339483 -8.230175 1.3932976 1.279097 -4.1625857 -4.696677 -1.458931 -0.74847585 4.816594 0.19621569 -3.8169856 -2.2521143 1.5912127 1.9697016 6.4055505 1.2256784 1.2355304 5.9611034 1.6334699 0.035240594 -2.8356917 -3.0606709 -0.25717354 -0.57292163 -1.2895845 -6.1841793 -3.093143 6.9202366 -4.485716 -0.5812314 0.3459006 5.286768 3.9512122 3.6562784 0.26608202 -1.8737036 2.7228587 -0.13183242 -4.524994 -3.5286472 -3.5690305 1.5543231 -0.54958296 1.7619122 2.0784125 -1.6238573 2.2696238 2.6528761 0.41035685 1.6975216 2.3029983 -1.9146585 4.7442613 -2.1942747 -0.4106106 -5.394193 -1.1587862 -2.5328705 3.0635586 7.0893903 4.2503443 4.634893 -1.1697577 -0.46392533 3.9777286 0.22500888 -3.6683226 1.757304 0.019006193 8.643703 0.36606592 -6.1045113 -9.199593 -0.4386093 0.8041702 0.4517494 2.4342446 4.8677335 -2.1372614 -3.6837094 3.516068 1.6836034 -0.435815 0.4181233 -0.26433924 -0.84908193 2.6331673 0.56145656 1.8530339 -1.1501646 4.793437 -5.6287208 -1.0445821 -1.2934911 -3.9998791 -0.8627706 -1.6049936 -1.4570738 2.5313656 0.04887078 3.4541392 3.4108567 -4.824263 -4.6181145 -2.7095757 1.9451985 -3.9180455 7.977882 5.1159453 1.7777101 3.639034 5.201165 -4.5291133 -8.066258 4.666678 3.5186374 1.7075229 -0.2245822 -4.946194 2.0496948 1.8780982 -2.0648355 2.4585662 4.0395827 4.6028185 8.390029 -8.547339 -5.682905 5.3994565 -5.8212085 0.8072809 2.4811296 -6.606981 -2.4464998 3.7710392 -0.7494974 -1.7229404 1.7503989 4.0509095 -0.50417775 -2.5924563 1.9525265 -1.1633985 -3.061623 1.3724829 -1.6089038 -4.7607713 8.873879 0.9495911 -1.8220681 -2.8210466 -2.552603 -0.6505051 7.19724 -0.95021814 5.685847 -5.535216 6.576682 -0.41420773 -3.303307 -0.44565213 6.4418707 2.748582 0.67313427 -2.088317 5.569913 2.1778684 -7.1558166 3.2287018 2.5406427 2.5695324 11.3629055 3.2286057 -0.5038195 -5.8037467 -0.3602296 -3.1626873 2.1862562 -0.53557706 0.2817266 1.9892336 3.2414289 -2.736182 3.166114 2.6643794 0.21195827 2.4472132 -2.9634943 -3.2872908 5.0844593 2.708112 -2.3828962 5.2356224 1.5479904 4.89932 6.280409 5.027163 -2.9795027 6.802592 -4.2888303 0.42047513 3.8031533 -7.31099 -4.6822157 -5.7012563 -6.1119914 0.21564776 2.2607155 -1.5019704 1.863491 0.8681904 2.483989 12.513096 0.8599242 -1.8644006 0.16747248 3.4638038 -2.6770864 3.4651182 0.9077446 -1.2641292 2.083847 -3.9287457 -1.2261571 3.9647117 -0.92564213 0.13222525 6.8063717 0.77487874 -6.989681 0.039744653 0.87316155 6.266309 9.938633 0.33533445 -6.4784374 1.8808044 2.1815467 -5.799516 1.1638896 -3.2965472 -2.0181932 1.2612143 -3.626293 0.66525143 -3.4022572 -3.7545402 0.79044163 0.87307644 2.3088837 1.3294469 1.7566702 -2.0949595 2.5233645 6.84892 12.594056 -6.1977487 2.7620296 3.7158914 0.31711954 -3.2764478 -7.8068953 -3.6361954 -8.333841 5.4758325 6.2979307 -1.9910126 -1.3001814 -3.9440923 0.7948193 2.465345 5.5758233 2.454193 5.935977 -4.5165486 2.0687451 -6.549002 -1.1834852 7.6499066 2.820302 2.603875	(RC,RS)-sulfoxaflor is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has R configuration at both the sulfur atom and at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (SC,SS)-sulfoxaflor.
6857385	-2.9705467 7.577441 2.908402 -2.1267428 0.5415735 -19.171501 1.664233 0.66426235 9.393436 3.8691914 1.055086 -6.4241595 -7.9271784 3.966306 3.2236521 -3.0242543 3.7465165 -7.947192 -23.376509 11.15155 -6.633253 -15.131373 -10.542867 -6.2976193 -8.348526 2.3622048 2.5390165 5.1303844 0.13050053 -7.6069236 2.189556 -2.3471968 3.3438904 9.310536 15.242791 2.329648 -5.1631284 10.5185175 3.0000596 2.1501794 -10.07349 3.8064878 -2.238486 0.40063512 -4.8971987 0.6311103 -1.0117382 7.0511193 -2.010389 19.475395 7.641591 -1.776257 8.336138 2.176292 14.314311 0.3431098 -2.706555 8.696099 -2.861303 -3.4480898 3.0577207 -8.079656 3.474897 6.9291954 -7.378076 1.6329142 5.504424 3.6696014 -0.6976647 -5.242051 1.6026937 5.6932416 -10.830806 3.209591 -1.5758458 -5.83327 -15.649041 10.126284 -0.94552034 4.2939615 -10.364294 -7.4664283 -4.850958 4.1036334 6.2939324 -3.5370703 7.6175847 4.202859 8.848787 -3.212756 -1.6789409 -0.22624269 -0.35856143 4.537729 -2.1093872 -3.1733716 8.012253 1.8519242 -1.1293718 -2.4729476 9.8516655 0.087327115 -12.486109 -1.7446139 6.505152 2.4026854 -1.8590878 1.395162 0.8705266 4.8528094 -6.714347 3.7682984 1.2570246 -1.891808 12.87161 -8.449927 -3.149667 5.915364 9.729259 8.369254 8.23525 3.2347832 -12.133639 -3.6266494 6.3729324 -17.798527 16.206268 9.498211 -11.0218935 7.063088 2.1703434 4.5973506 -12.094419 15.385364 20.265545 3.8131728 3.4197147 -2.5249696 17.949371 11.348058 -7.455193 -0.04754217 3.2876265 5.3569393 22.701578 -10.490873 -8.063254 16.584288 -12.208028 2.5397184 8.655217 3.2189717 -10.017562 4.432879 0.12981635 6.1932626 18.080904 10.714633 19.028807 -4.35879 -17.992136 0.6272578 -8.165156 -2.423105 5.9798737 -4.2732453 27.235926 7.9329844 -10.16208 0.74946946 6.872898 10.618607 8.273676 -2.6511686 -3.0449119 -0.23507965 16.46407 12.968931 -5.1477942 -5.194849 -7.6787295 0.7730306 -10.923646 0.64270514 3.323844 -1.2658174 1.767315 -7.2742324 4.4032154 0.15890509 8.215303 6.5501437 3.409545 3.7658236 -0.1258718 6.9478493 2.1588426 2.0630805 2.6459794 0.8896667 -2.1389072 -1.8657706 5.143665 12.410545 4.2478886 -1.6543837 -0.7949633 0.5188326 0.5147905 7.5288925 2.1011105 -2.17521 -6.4102497 -3.665193 -3.3305564 8.095283 -3.797411 0.13918293 6.910216 -5.078299 -2.6647015 1.1079817 -2.5695193 9.769493 -7.2198167 -7.6986117 -10.2958355 3.713111 1.5479612 6.1356606 0.027164955 4.111658 0.19893332 -0.36743504 -1.3931651 1.6191707 10.493929 -0.6805984 -12.88409 -6.2818375 -1.8132919 -1.0379455 -0.034640543 -2.8792622 7.6983004 0.6708263 0.46977234 -6.6907015 -3.013974 -0.75755817 4.7311406 3.8721504 -5.6817846 5.4599633 4.804756 7.1139803 2.1271217 -14.962814 -5.0078416 3.2522292 -5.6984797 -7.6482697 2.3693225 -1.7512726 2.868957 -4.0991707 8.070814 5.3272595 10.342047 -3.8198633 -0.55840313 1.2111804 2.2375834 2.2594368 15.030375 13.0682 -2.121749 -6.492504 6.3872366 5.1794815 -1.3557734 -2.9354506 2.4780617 0.48565412 11.176036 -8.726255 -4.2204437 -2.4858468 11.744485 2.7833645 8.227584 -6.597844 17.044086 -2.8067641 3.8630798 -14.97373 -2.3279552 -2.8919141 9.080627 4.736368	O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine is a derivative of L-serine having a 3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl moiety attached to the side-chain oxygen. It is an O-glycosyl-L-serine and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine zwitterion.
11966279	-0.15930595 0.08323625 -1.2425514 0.74271536 -1.8123875 1.2962834 0.23359466 0.009094074 -0.89645845 0.9695719 0.9689995 -0.39552364 1.1970863 -0.9371562 0.8677629 -1.3617804 -0.0207493 -0.6390522 -1.8052208 1.0927001 -0.6524206 0.5664382 -0.7845019 -0.40776137 -1.0308669 0.6156106 -0.5601782 0.46075568 0.4967816 -2.4066682 -0.9483534 -0.2148364 0.37822214 1.2482682 1.3149552 -0.84284216 0.43514124 -0.30791834 1.7436565 -0.7860873 -0.74154955 -0.47962284 0.3579759 -0.49927753 -0.92088246 0.07748246 1.1953574 -1.0809644 -1.2223157 -0.32917497 1.1461858 0.014936622 0.17950627 0.39365584 0.3234185 0.5286627 -0.4067024 -1.1948341 -0.06735448 -0.18920283 0.05465646 0.36808634 -0.15087849 0.63122535 -0.9247513 1.1020597 0.5853052 -0.049217604 -0.016087636 -0.07869514 -0.026298821 1.3926435 -0.54195875 -0.3223154 -1.0047147 0.5900697 -0.5492924 0.35012507 -0.12515405 1.2003357 -0.31740674 -0.06394191 -0.13369468 2.0530214 -0.15738861 -0.6267412 0.0144739635 -0.8723246 1.0471818 -0.29461202 0.07271296 -1.5494367 0.15047215 -0.3184133 0.37843192 0.4283527 0.80341953 -1.6289239 -0.46408555 0.22922544 0.5966388 0.06737264 0.058855716 0.035412446 0.37784395 -0.20578957 0.9001981 0.047914658 -1.002705 0.95456344 -0.17257324 0.71807915 -0.19888198 -0.15929122 -0.62647355 0.97914225 0.11781757 -0.029420435 0.056414012 0.8298988 -0.83319676 -0.8915982 0.2038762 0.47838476 -0.69493973 -0.57409143 0.3377366 0.9895848 0.3778199 0.4238114 1.5189682 -1.6215086 -0.9292208 0.38334772 0.34222493 -0.67639196 0.32636496 -0.59398586 0.72322005 0.052519917 0.23079641 1.1937214 1.0995288 0.4779644 1.0396986 -0.28498256 -1.9130186 1.099899 0.037785053 -0.10944529 0.57741773 -0.5153812 0.34458292 0.22357088 -0.59226495 0.47819448 0.0939355 0.7870309 -1.0847487 -0.34825927 0.3222117 -0.4493992 -0.11456942 1.4008017 0.16209824 -1.9185791 1.1541803 0.96427584 -0.49291772 0.6831186 -0.8754902 -0.54227734 0.07090171 0.31051576 0.95886236 -0.02667871 0.33579725 -0.59998006 -0.32948112 -0.4116388 0.52216756 0.18986252 0.41191658 -0.01565296 -0.19767112 1.0359406 -1.2544093 0.7869844 -0.25926003 0.5524169 1.3051296 1.2818987 -0.2736795 -0.18776959 0.7572267 0.18723905 0.94944954 0.47534472 1.4872246 0.0025059655 1.2258804 -0.53781104 1.0365934 0.22344953 0.365256 -0.41776305 -0.52837837 -1.0289377 -0.78207785 0.1684326 -0.14875975 1.4378643 1.0049039 -0.020819155 2.2755945 0.4657017 -0.9461262 1.9067606 0.4403567 1.837734 1.6273324 -1.4319474 0.497867 -0.5461042 -1.2973741 0.88328445 -0.6195778 -0.89112365 0.022818297 1.004991 0.6251785 1.5445961 -0.096149236 0.5811448 0.11907465 -0.03731118 -0.51781684 1.2294085 0.26583058 0.0019894391 0.64660496 -2.28342 -0.821329 0.60445607 -1.4424658 -0.20058227 1.301816 -0.76115686 -1.7617233 -0.41988748 0.2700315 -0.30167288 2.6399953 1.2371799 0.61765283 0.8223861 0.07651521 -0.68010604 -0.36725527 -0.9287889 -0.4735198 0.71217996 -1.0445228 0.09246157 0.021776795 -0.72485495 0.43805993 -0.5333463 1.1687223 -0.41008943 -1.4210141 0.23943672 0.008511168 0.8304405 0.95476985 -1.2344235 0.5089244 1.2507656 0.34128472 -1.2586342 0.5467528 -0.7833795 -0.8377286 0.34473756 1.4830929 -0.51281726 -1.5218567 0.651014 -0.10829144 0.7885714 0.20084886 -0.32453728 0.3243578 -0.7242668 1.0733143 0.050664127 0.29915783 0.4807075 0.30493146 -0.3286339	Isotellurocyanic acid is a hydracid. It is a conjugate acid of a tellurocyanate. It is a tautomer of a tellurocyanic acid.
38363979	-1.4717721 2.582837 -5.1459646 -1.4180562 -6.600195 -2.8792942 -4.2096906 3.4753797 -1.2782624 5.059896 5.08899 -7.555704 3.3588028 14.118021 2.1825137 -1.1917597 11.459055 1.4556241 -13.10294 0.7134739 -5.2354174 -3.983214 -4.4025707 -10.87233 -4.604766 -3.0732844 3.1114128 15.236109 -6.1773973 -1.6476597 -1.793359 -0.6071906 5.29806 6.3201528 6.725912 4.523794 2.4482539 0.3603949 -1.7806668 -1.4650902 2.9702768 -1.0864348 0.26409963 -6.8611593 -3.04624 -2.3691475 6.8531885 -1.4497651 2.2039158 5.3060107 5.998827 -3.0636823 5.5671735 6.5974727 -0.16123438 2.484682 -4.417179 -3.2610903 -4.0195236 -2.9658387 1.6809497 -0.93215716 -1.2610573 9.763081 -2.6863232 -0.21235594 3.3582716 3.6888273 4.0446115 1.3429633 1.7997541 3.4287436 -7.0343027 -1.1340315 1.024471 -3.0455348 -7.8451242 10.851006 11.00554 6.2047415 -1.9175203 -5.131261 2.1804829 6.9877505 1.3874485 -2.0823684 3.8723176 -2.533871 10.664898 -5.6366916 -2.3909311 -3.3555377 3.7742593 2.330193 -2.7753627 6.3224154 1.2138618 0.8656024 -2.5600681 0.09308267 0.6288145 -6.165843 -10.439536 -2.371305 6.118931 2.650629 0.25304186 -2.3881288 1.1821027 6.5959215 -4.498397 -5.24726 -9.283589 -4.2647843 5.6588187 -6.8383703 0.74016505 -0.5148858 7.016454 11.32213 2.3935637 -0.38081503 -4.463209 -2.62056 7.792781 -11.606183 10.842305 4.6275654 -0.98306984 9.829636 7.089405 -4.6533856 -14.276424 5.3914804 13.808445 2.02459 1.1136522 1.3886881 10.130876 10.946382 -6.8869395 -5.2055163 0.73788553 10.631683 10.234001 -9.022749 -3.5249271 5.6200385 -10.915063 1.7966706 1.3611305 -1.8418463 -20.96394 4.7865314 0.6979095 -2.8429198 7.192392 6.097573 6.7864714 -9.389536 -5.8892694 4.716747 -9.72632 -7.3425965 1.2108388 -4.518072 10.24767 9.527025 -4.198592 -5.896269 -2.804199 6.018103 6.087446 -3.6546977 -0.15184303 -5.143249 6.15421 7.8642426 -4.273294 4.9575305 5.815886 -3.024638 -5.838105 -4.0234833 8.527001 -7.6062717 -5.6525145 4.340241 2.3460412 -0.18323675 9.20177 4.634418 4.1543813 -3.3834963 -2.6439822 5.6323547 4.418954 -4.156975 0.30643207 2.2663784 2.8982759 -8.400319 5.4406977 3.9360988 -1.9040881 3.3958826 1.9792502 -7.7408013 3.874952 1.1722941 1.7538103 7.1681957 2.789669 -0.9754325 8.336162 2.4540207 2.962658 0.060446277 -0.9896147 0.33305594 5.6353426 -7.8378224 -6.0011787 -1.231117 -12.83296 -2.6564052 3.049252 -5.0788608 0.7407099 -3.2220304 0.27411002 4.2959156 4.2462034 -3.1154327 -0.16450411 -0.49257746 2.123405 -1.656223 1.4507339 -4.7582216 2.2911572 -5.264453 -2.9840703 -3.1554053 -2.191879 -0.029112726 3.262727 1.141231 -3.316822 3.9307554 8.207583 7.685969 2.8867357 2.4579675 -5.623406 1.1174515 6.2248325 -10.688742 0.55788887 -5.067242 -3.3489492 -5.3262463 -11.57669 0.16688843 -11.764076 2.9453914 1.9423467 2.6127977 5.6247787 5.1402144 1.0152735 -5.0374556 -0.6679642 11.308615 7.832041 -6.4285107 0.9380671 6.8478026 -1.1669127 -6.673108 -18.049456 -3.5977845 -12.824519 3.7934039 5.576309 -7.3766537 -2.674245 -0.39197758 12.201875 2.973617 2.5568562 -0.05942337 13.675331 -1.2816262 -0.010021314 -6.2740655 3.8756983 1.8540885 -0.013365194 3.4769251	Notoamide S is a notoamide that is 2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-en-1-yl)-1H-indol-6-ol which has been substituted at position 3 by a [(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group. Isolated from a mussel-derived Aspergillus species. The precursor of notoamide E. It has a role as a mycotoxin. It is a dipeptide, a pyrrolopyrazine, a notoamide and a member of hydroxyindoles.
11966295	4.3623705 21.911242 3.0314443 -6.3547697 7.434283 -26.62658 -4.6064324 15.27824 5.5573053 12.617951 15.354886 -13.905593 -0.8592565 11.875594 8.445936 -7.270455 9.229107 -1.2387203 -34.628002 16.432915 -19.841318 -17.444624 -18.177113 -16.534443 -14.484235 4.4133935 3.7559323 17.778063 -6.7365756 -14.2181425 -1.100826 0.5557855 5.3163857 15.650184 17.370918 8.455915 6.145886 16.83972 0.7729421 1.933217 -13.660784 3.794081 -3.998045 -8.829102 -17.85748 -0.6989208 10.494624 -1.2509946 -2.3282666 10.614607 21.427261 -0.9238835 11.393898 10.783907 15.853679 -4.125674 0.39724484 -2.8070698 -10.043516 -12.374412 3.907562 -10.02475 10.953544 14.610967 -6.8352222 -0.16036202 4.8792806 2.5891628 3.4834008 6.2673397 0.7747978 8.999717 -20.45637 8.998136 -0.8683783 1.6315885 -19.47334 10.41601 7.381072 8.781101 -6.2585278 -10.412794 -0.41033053 7.7034135 0.6573018 -3.6247246 11.7741785 4.743915 16.621187 -9.930994 -4.9453573 -5.7125306 6.2949286 5.2497177 -5.4764566 -0.12472773 14.326208 -2.9151902 1.7793628 1.4867458 8.271343 6.7167892 -12.990152 -2.6006145 2.9861982 -3.1575775 0.9067991 -2.1456678 7.280681 19.539124 -17.469189 -6.838196 -11.535373 -2.7164192 15.921905 -4.7535105 -1.1199479 1.4095579 12.102339 13.754807 15.116466 -1.9288646 -26.593163 -1.2507554 13.402907 -20.870241 28.212883 14.749319 -4.2105427 19.145647 12.5948925 2.7306356 -19.922907 19.119001 27.887356 2.7552903 5.5146074 -2.6110425 24.72749 18.537981 -1.2809689 -6.037061 4.0245824 17.155905 29.802671 -22.394773 -6.5533524 24.454468 -24.525606 4.8602247 19.951832 -2.0773053 -26.938719 4.7754784 -8.183927 5.944685 20.581799 18.373274 21.037552 -15.335653 -12.727281 -0.081000455 -22.713982 -9.017582 9.324551 -12.421727 34.106487 11.507242 -16.13418 -5.430619 5.5735865 9.106114 15.402744 -7.003568 3.642689 -7.268696 23.597336 8.273843 -2.6666214 -1.4045489 4.747234 -3.7955809 -8.779769 -2.4337 15.800539 1.0666847 -4.1264844 -3.8028905 0.70025975 -2.9318902 17.375408 8.1437645 4.062791 -5.8640018 -7.9630117 6.767157 3.9580135 -5.0961313 -4.2733245 -3.0090725 -6.8618007 -14.298014 12.197181 16.768745 2.0529826 4.215339 3.0757687 -4.585285 14.366199 14.625742 4.6346745 7.6484 -0.37886778 5.587981 3.221151 12.617914 -6.6069546 10.121662 11.167349 -2.809248 -2.2181556 -12.6272745 -9.403517 6.6667285 -16.802143 -10.589256 -2.584547 1.5354552 3.0687997 -4.8273025 0.6936878 15.8685 -5.92626 -4.6724153 -2.6837149 2.1381154 14.27098 -3.543383 -2.4378328 -5.8303204 6.127897 -1.1893834 -3.4794755 -4.3868465 11.168233 -4.29226 2.194754 -8.857946 -4.611449 -0.7549877 13.914144 10.74438 6.497894 -0.3308456 -4.751274 8.581868 4.2738514 -21.97984 -3.5020306 -3.8273828 -4.661647 -9.610778 -6.938465 -0.70304036 2.7951205 -5.2355275 7.931021 4.5138135 7.924214 -3.8450408 2.3833723 5.8954473 12.992935 0.92173433 25.082375 2.2126038 -1.3824137 -10.716857 -0.9329885 2.5440984 -0.054597914 -9.583192 -9.238962 3.3738592 12.34599 -12.402041 1.8802481 -6.399386 9.922491 -6.3028073 13.821709 -4.7027197 16.223429 -6.3295407 2.6081967 -17.437027 -1.7784053 7.7315264 6.6537666 7.725876	2-hydroxybenzoyl-CoA is a hydroxybenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybenzoic acid. It derives from a benzoyl-CoA and a salicylic acid. It is a conjugate acid of a 2-hydroxybenzoyl-CoA(4-).
126456498	3.9377692 7.8336883 0.8238372 -2.66958 -2.4388964 -14.220549 -4.3693957 -0.07360904 5.6707635 5.643268 5.4770474 -7.088617 -5.1904793 11.519326 3.7197475 -0.15990111 8.626002 -3.931139 -14.788579 9.827972 -8.56321 -10.246685 -9.0766115 -6.214255 -8.217367 3.967243 0.8960134 13.314498 0.57981247 -4.7621865 1.4212348 1.3513812 3.185468 8.072767 12.943533 -0.25954518 -1.2133315 6.8761716 -0.8042664 0.70614433 -10.330298 3.4347098 6.211948 -1.5456694 0.80734277 -3.0868456 4.313784 -1.6616943 -2.7796054 11.138063 7.855399 -3.7776415 7.0092797 0.015908092 7.484465 5.722865 -2.5937128 5.9592953 -3.7618124 0.9840212 3.5318685 -5.7150292 -4.05387 6.7344413 -4.234988 -1.0876154 2.143593 4.5529757 0.719548 -5.0932355 -2.016593 5.1895347 -5.305299 0.5535407 2.1502812 -8.521952 -11.029664 11.772991 4.7630906 5.472738 -4.179564 -7.2589407 -2.9626822 5.0523167 3.8681738 -6.843095 5.329918 -1.696874 11.376851 -5.2847056 2.4109032 -4.9858437 -4.6773415 3.3494484 -2.182031 0.52320576 2.4038472 1.6171906 -4.1939836 -2.8103476 4.2443624 -9.389315 -12.455006 0.28857404 9.876578 4.6255174 -6.0733757 -7.3042717 -3.0801108 6.756796 -8.05927 2.5523267 6.365945 -1.382337 13.094767 -9.79254 -0.19627646 1.7590624 8.742776 8.613313 6.6452956 1.946131 -7.6378436 -5.059865 9.621737 -15.879471 13.327178 7.422296 -9.044453 7.680422 1.9367054 2.8437562 -12.562273 6.460999 16.203157 6.9066043 6.489444 -0.52570033 10.351776 10.589948 -7.5960875 -0.15374866 2.8378186 5.615236 10.665816 -6.392414 -6.570212 8.54643 -7.916193 2.8339899 4.1817446 -1.0856396 -9.199878 1.4782834 2.392467 1.663545 11.977486 3.7738066 9.8832 -6.959536 -12.509693 1.748977 -7.899474 -3.3669572 -3.433775 -4.868316 18.869999 4.7077026 -6.8026752 -2.7592678 0.9421871 4.645888 6.026873 -0.8188694 -1.881317 -2.1307302 3.261161 9.090887 -3.2065735 3.3674495 -2.6306179 4.760398 -11.443477 -1.3322173 4.767309 -3.3754478 -1.1609005 -3.8552012 0.99947345 1.8563243 9.967945 4.505176 4.695299 -0.5678319 -1.9527493 3.1689134 5.7252884 0.13305478 1.3229823 2.1782246 4.239567 -2.449754 6.319382 9.868049 5.47403 4.0223484 0.06952116 0.9629139 1.8950803 8.257662 -0.7834836 0.29419282 -5.8945303 -3.9204738 2.4320757 5.803851 -1.438101 -2.8972795 0.24449271 -2.6004343 4.681404 -9.016879 -5.408189 2.3852787 -1.2405592 -9.061384 -2.4366045 -0.6012659 1.7091829 2.4851437 0.13066801 3.6471639 5.420492 -0.078435466 -1.2306129 2.7379682 5.6175385 1.1359687 -4.3215437 -5.714673 -5.0992 -6.1843987 -5.9566593 1.7494979 -0.94522953 -1.3420613 2.8263428 1.9563043 -3.3655984 -4.427721 3.21187 4.8928924 -2.4575675 5.269044 1.1523161 9.465063 5.4377947 -10.756342 -1.0141934 0.7854802 -7.833569 -1.1648421 -2.5108764 0.9395308 -7.800738 -4.9874516 1.73962 -0.11653214 7.2366304 1.2885675 -0.67884606 -1.1814287 -0.9010701 8.957493 14.497867 2.169463 0.39626265 -3.0295281 -0.70844936 -2.6685827 -7.8740025 -8.457699 -0.9536077 1.8547267 4.4255333 -9.869979 -8.357069 -4.597158 12.371896 4.2471304 2.7832513 -3.2347758 16.40306 -1.126014 0.47416162 -13.378133 0.61867154 -5.368057 5.175115 6.599933	17beta-estradiol 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17beta-estradiol 3-glucosiduronic acid.
56597214	-4.2497983 1.8251791 0.006371483 -2.6323137 0.9773005 -6.124112 -6.134129 -0.08199644 -1.8992233 1.7653768 8.150077 -8.844377 2.179675 13.50289 6.8926983 -0.46852437 4.2143006 1.856174 -11.686825 6.1403847 -2.4554095 -3.7930977 2.090073 -7.7688217 -0.54232395 -0.094203785 -1.0871869 10.781948 -2.8496726 -1.1435553 2.142182 -1.7922456 4.1010513 4.2724347 1.089118 4.6650167 0.09382092 3.3168955 0.2883631 -1.5048305 -0.9915621 1.9693366 -0.3604049 -7.2325797 1.5014743 -6.5329113 7.3202543 -5.8100696 2.4524128 5.702545 5.7658443 -1.1457798 3.4735737 4.1483345 -1.0802121 1.1305871 -4.338481 -4.3059826 -4.3134327 -2.5540552 -4.7190485 -3.168244 -3.5254197 5.467319 1.8677604 -3.3317776 -0.042306878 -0.14802516 0.6906055 4.1897283 1.5841306 -0.9005874 -0.8103614 2.8895252 -1.9986808 -2.8710122 -6.8994145 10.123225 7.1625586 7.7490597 -1.0801914 -4.7456274 -0.33528447 -1.0102565 1.1528544 -1.1446917 -2.036964 -4.028422 11.116963 -2.5514264 -2.3203654 -3.1041179 2.6068363 -0.54955906 3.84523 2.1849704 2.1695576 0.8862815 -2.4601579 -0.16235594 1.0258193 -6.169995 -7.1075506 -3.9369047 2.4268777 4.127278 1.1571473 -7.7435274 3.3031437 1.4443796 -3.7215517 -2.5336356 -6.609079 -1.4431555 6.782406 -3.30032 3.9513404 -0.27682137 1.2035952 4.925051 4.981925 0.95640284 -4.6488943 -0.5086099 7.845788 -9.573557 5.5430994 4.944875 -4.1473722 2.8509245 4.8261523 0.91747975 -8.619937 1.7724645 9.033307 4.5561976 -1.2443159 -1.2866526 5.4739923 6.104317 -5.708985 -0.7190442 -2.668792 2.7283573 9.394827 -9.603975 -2.1721103 0.99657786 -6.8886733 3.6958368 8.05523 -3.2350867 -13.472765 3.2676725 -4.2296658 4.987355 6.1562457 1.6781697 3.3796442 -7.040773 -6.26655 0.74820834 -1.9896885 -3.8931324 9.961053 -3.33525 9.726401 7.407873 -3.1211257 -2.102745 2.6512198 3.0086854 5.0715404 -1.175881 2.6655364 -2.608766 5.8918786 2.5353677 -7.3775682 -1.1375227 6.527517 -1.0592986 -6.7539835 -3.6882908 6.0941415 -2.4781697 -6.1161065 3.1518567 0.5247844 2.9352984 3.3576388 -0.56724393 0.9200415 -1.7679068 -4.600106 0.3867197 1.635822 -2.6218905 1.3173976 -1.1617744 1.1514587 -6.3361983 3.404833 2.9412284 0.3384392 -1.5226171 -1.9638077 -0.2617516 5.1666265 2.9536746 -3.3930893 5.150862 1.2314874 -2.3363461 2.9880173 0.35489985 -2.9862306 5.296702 1.8891195 -3.4833484 3.8939438 -7.1440506 -6.0174217 1.1408653 -8.523485 -1.2179564 6.7318616 -1.6663803 -0.11762132 -3.854783 3.411249 8.759832 -0.9920429 -3.7600224 -1.9911928 1.5180333 -0.9494084 0.38099086 -0.060920298 -0.64599186 0.2716615 -4.243265 -1.7232928 -1.7418041 2.306623 -1.15388 3.4808514 -1.1048044 -1.9317989 2.690916 -0.7764694 4.7456055 5.0578585 0.001282379 -3.7343342 -2.0770683 1.418321 -6.87746 0.10583246 -5.1513705 -1.772439 -5.72593 -5.0131674 3.817223 -4.332641 -0.17692617 -1.8757219 1.0974919 0.7419667 4.375974 1.9694128 -3.5054107 1.1358547 7.9737835 9.337498 -2.4514873 4.067903 4.5575547 3.6729207 -1.0934398 -9.42118 -7.2355933 -9.064413 5.952885 7.4874315 -3.924065 6.4538155 -0.39313734 6.393089 -0.3749863 2.0387156 2.070196 7.9451017 -2.9737773 2.5119843 -3.6602368 0.5688245 -1.822552 2.7816756 6.8147554	Griffithane B is a dimethoxybenzene that is 2,6-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 3. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as an antineoplastic agent and a plant metabolite. It is a dimethoxybenzene and a polyphenol.
643962	6.6872134 20.418518 4.3412876 -10.438269 5.0366287 -24.641012 -0.928363 14.169826 0.072271645 8.696802 12.900048 -16.908142 -2.8981876 1.7332343 -1.4074064 -6.6953154 3.0274215 7.3905935 -32.242912 10.04505 -16.672075 -15.497684 -8.434602 -22.860508 -13.548359 13.115914 1.0095472 19.087688 -10.319818 -11.491815 1.5017523 -6.257033 -0.1540919 15.246123 23.749725 9.446364 -7.3151755 29.984625 -3.3746684 9.283493 -13.38145 -9.724592 -6.418595 -9.825661 -24.324863 -0.009329006 -2.258971 7.575261 -2.7413452 18.631044 21.90917 4.495416 15.536526 11.409019 20.730797 -13.72897 0.5404423 0.64644665 -7.5947924 -10.027316 0.8371263 -24.15878 6.9295344 30.806002 5.67238 3.3067975 0.600507 -0.65770465 10.307826 -3.998172 -0.6426715 2.4424236 -19.634268 16.11684 -1.9231365 0.20168848 -15.30643 17.742449 2.5784874 5.9964976 -14.341073 -9.1042185 -2.4614818 11.213406 2.8175294 -0.8871543 16.240166 9.186715 27.36533 -13.820054 2.9220185 8.472126 11.080904 -1.1235602 -2.5893617 -2.8874717 16.155197 -3.4618084 14.924679 10.029202 18.537167 11.610524 -18.319916 -3.72375 -13.006371 6.2073073 4.781315 1.4492239 9.101854 21.625107 -14.989688 8.676226 -12.944114 -1.1583679 11.290849 -4.1304054 -5.4644856 6.658234 17.228138 17.979769 26.064405 7.6257477 -27.445087 -1.979232 10.060308 -34.27599 24.453197 25.369303 -2.7561564 19.378437 21.413267 -6.709014 -15.689829 18.590345 29.18912 -2.1920764 16.606848 3.605149 33.063644 9.587714 -13.188015 1.8271021 -0.5063501 10.8199215 34.070385 -31.841446 -11.838584 31.72128 -23.57413 6.1487556 16.907524 3.6535728 -22.506601 4.0358367 -10.680573 12.73715 25.865364 27.905834 38.343964 -6.7865357 -26.568768 5.3851233 -22.003283 -11.712899 15.222419 -3.2735648 31.12017 18.469707 -18.520084 10.496338 16.627329 24.64513 4.078158 -0.35953283 -6.0551343 -2.6568532 34.113407 14.345785 -17.615835 -19.370583 -3.601219 2.7900507 -13.969605 2.031723 16.10002 6.3589325 1.9714005 -3.2878013 9.831857 11.284562 8.771513 28.514063 1.4789398 -1.3669748 -2.014631 6.937713 6.065641 11.686453 2.5123723 2.3535898 -16.800283 -5.2789793 13.822357 14.936246 9.628495 -7.966468 0.8906796 3.2518096 4.250221 13.254435 -4.932361 -2.637635 3.769376 -14.662964 -2.9032974 3.1172416 -14.326463 0.99915767 24.658716 -7.9660425 -11.809828 4.887576 -9.851777 15.341346 -32.273834 -5.3612695 -14.100506 3.3271391 -9.138417 11.190487 2.676597 8.949667 -11.199802 -6.78623 -1.6891117 1.1574574 29.545485 -2.693385 -14.188458 -1.5745108 -2.2317302 -3.4205244 5.4551315 -6.042583 14.192426 3.4202907 1.0826445 -8.904125 -4.1545897 8.958995 11.933323 -1.3271194 -4.7225847 4.6995893 6.2732625 2.218807 7.2485447 -24.84276 -13.677233 -1.7682488 -1.73541 -12.516787 1.2677201 -8.739582 15.609425 -4.2171 4.8996205 -11.035565 15.099308 -9.332759 -8.580153 -1.8471006 7.0505295 -3.822252 13.684562 29.034216 -10.909012 -20.62577 14.668018 -2.7812378 -1.5170671 -8.547052 -9.847081 -4.8293614 19.078667 -1.7376566 4.2837715 -8.706227 13.534042 6.389739 15.721988 -3.8191202 19.548244 -3.304095 8.192509 -20.391836 3.7735384 -0.3781019 13.572947 13.326428	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate) is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-).
70697721	3.5257459 7.20669 -0.7627428 -3.6005983 -7.1590676 -9.421236 -4.0162344 -1.3499526 5.28946 5.139504 7.4590015 -6.7145286 -0.55489755 10.84067 1.0820924 -0.9806441 14.330036 -1.1014149 -17.792803 6.8141136 -0.30572334 -15.250619 -6.906609 -1.0296685 -8.611553 -0.627994 0.87131035 13.4999485 -0.13057138 -7.574135 3.7450292 -3.536746 0.030970603 9.883881 12.221013 1.1515708 -2.4809065 7.8411174 -1.218261 -0.026032045 -6.894509 5.6508694 7.4286838 -6.6909423 -1.9458549 -5.9377685 1.0438294 -0.0382836 -1.1351395 8.492031 10.246848 -5.409118 5.99954 3.5393775 4.5805035 7.983923 -3.9366186 3.866331 -2.9364207 -1.164064 5.063809 -7.9251194 -5.1932683 15.478085 -4.9220285 -2.2118206 6.4883757 7.732895 3.630909 -2.435481 -4.7201343 1.343277 -9.766932 0.7202468 3.4041066 -3.527339 -9.912151 15.424007 4.950147 10.028998 -4.9207773 -3.7777865 0.057566717 8.536081 2.1566935 -5.606797 3.3805428 -3.894943 13.335546 -5.2728863 2.0143683 1.1129255 -3.6552625 3.1063635 -5.4199767 4.50558 6.1101394 4.699953 -1.9340475 -5.001853 4.0112705 -11.155834 -11.509268 -1.1571788 8.432017 5.605635 -1.5040095 -10.32941 -2.890978 7.8485 -7.068787 3.2106147 0.406031 -2.4318128 12.581963 -4.4588604 -1.1822177 -0.11942625 8.346583 7.303044 5.0156612 1.4028668 -7.2096643 -4.6579595 10.212726 -17.233658 13.639795 4.75219 -3.690531 10.044892 3.3593 2.6943798 -12.204113 8.102471 17.8126 6.2945356 4.5842624 2.021737 11.945395 13.397283 -4.101406 -0.90232205 -3.7365277 2.0720243 9.247432 -8.126107 -7.479489 6.819027 -7.2679334 -2.739048 1.000601 1.8766398 -14.200173 4.0983276 2.4027345 0.36821795 11.011363 4.935349 9.0822525 -8.123471 -11.861397 2.4293244 -4.6617174 -4.49556 -3.3849 -1.4793209 20.687876 9.534098 -13.025638 -4.360427 4.194876 11.007999 4.4214416 1.4268584 -5.123677 -2.8026853 5.1859694 9.417974 -2.1842778 3.0381775 -4.7161736 1.0970311 -12.498964 -0.41428864 2.1457133 -2.157069 -6.5114717 3.6982956 3.8743858 0.16438273 5.683727 5.3637247 3.6499455 -1.9709476 3.191723 -0.07595585 10.191853 -0.33502048 1.7851226 4.3133364 -0.80973756 -1.594727 2.954525 12.294857 3.3285263 2.4460278 6.3983006 -0.05504833 4.81057 7.719965 2.240091 -0.8159611 -3.1149747 -9.042229 1.2850482 4.223829 -1.3230702 0.040367484 3.1113346 1.5935205 2.5943937 -7.44725 -4.8868804 4.842544 -5.2622757 -8.473047 -1.6362796 1.9258732 2.3984025 1.6182265 6.466429 4.3651447 2.4900074 -1.3813944 -0.31907067 3.2569091 4.1626053 0.10124388 -6.842976 -7.896395 -3.8326828 -2.331198 -9.192056 1.343989 0.055882506 -5.547601 -0.12201807 1.3556013 -5.336178 -6.8134937 4.3472414 2.1551807 -5.62688 1.5716 1.8327289 7.5481987 3.4950433 -7.1698437 0.7167858 1.0809742 -6.642097 -4.83471 -2.1711884 0.374164 -2.4414103 -3.1034875 2.5820675 0.1544066 5.4963784 -0.9645269 2.5006912 -3.8524003 0.1660555 10.125407 8.695171 2.4925823 -0.20536444 2.086654 0.18724987 -1.622188 -13.870197 -4.95379 -4.0238686 5.767345 4.398233 -6.9673505 -6.1743126 -2.230692 11.284439 2.4453807 5.978883 -4.6019526 18.693472 2.342212 -2.8217516 -17.223938 3.6703002 -5.64298 3.9160118 10.805342	15-O-propionylbruceolide is a quassinoid that is the 15-O-propionyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite. It is a delta-lactone, a cyclic ether, an enol, an enone, a methyl ester, an organic heteropentacyclic compound, a propanoate ester, a quassinoid and a triol. It derives from a bruceolide.
1898724	-1.9134388 2.4469154 -2.4315872 -3.2773483 -1.0593725 -7.1025662 -6.9140387 5.393038 -1.2961402 2.6425781 2.2577696 -5.3072085 1.4242296 7.134519 3.7929056 -0.5489926 5.0387225 1.325161 -14.160913 3.4818912 -4.9795136 -0.046531796 -0.75182045 -8.677366 -0.74679023 -1.8989673 -4.2843204 9.546628 -1.6930522 -4.4746222 -1.0796229 -3.2945867 3.620038 4.325933 2.398041 2.294992 0.1465551 5.200901 1.3996943 -1.412214 -3.0653243 -0.853513 -2.4756467 -7.733721 -2.0081005 -3.5848186 5.8427286 -1.6391854 -1.3510176 4.3860245 8.692669 -2.3834836 4.492975 8.331436 -0.3932502 -2.5498624 -4.3174844 -4.5684114 -3.5946424 -1.0868742 -3.770832 0.5161978 -1.6449678 2.019243 0.5531632 3.2409286 1.3024195 -3.8124158 0.616353 6.780081 1.9456841 3.8829775 -3.1822276 2.6116505 -4.514757 -1.3009647 -5.6273685 5.0211854 11.404449 7.2814283 0.61826354 -3.8139095 -0.75186455 2.852726 -1.8027112 -4.6116815 1.1753049 0.61676395 10.219489 -1.8087934 0.351057 -6.178889 -0.783476 -0.29794028 -0.45983422 2.1677473 1.7084926 -3.5510802 -1.9146676 1.5015584 0.7433356 -1.4658202 -6.1083913 -4.4800663 0.37138206 1.9645522 0.9512541 -5.794413 1.4870273 4.4944515 -3.0464158 -4.1132693 -5.279813 -0.73999715 6.776884 -0.24047472 1.5711592 1.9968346 5.19526 5.2218924 3.2082758 -4.052045 -7.0671096 -2.794665 7.0923405 -8.786592 7.224868 5.778623 -0.30637008 4.52515 5.5217557 -5.1376963 -10.116765 3.2643723 7.7248726 5.8174596 -0.5444091 -5.8958464 4.06561 6.116212 -4.4650273 -0.5209079 -0.56670177 3.2555566 9.870782 -7.0231915 -2.776816 5.213494 -7.787483 1.3795469 5.6623487 -5.0413013 -12.790981 0.6891407 0.47467917 0.9787716 5.1832714 0.44834685 0.12816074 -2.6975594 -1.570123 -1.2937 -4.676862 -2.0937748 3.869103 -4.4009786 8.4719515 5.453678 -3.8342023 -1.7775291 1.6525776 2.2223456 8.322618 -5.0796804 6.8110743 -4.9119 5.6609173 0.15704042 -6.889301 -0.3148145 6.253732 0.5399037 -3.468981 -3.2879791 5.2519197 -0.295771 -8.332226 3.761683 -1.0586661 2.0537822 7.9369335 -0.7914038 -0.5558206 -1.0470327 -8.048099 -2.3607965 3.7552302 -0.107816234 -0.050052077 -1.2942808 -0.8594137 -8.108101 5.2839494 2.2543056 1.3739456 -1.3125447 -1.4606812 -1.5895938 3.972121 3.8515892 -7.589744 8.507087 2.2778554 1.1970642 8.474526 1.1375203 -3.4430935 2.1960542 3.4374192 -0.32045156 4.8208337 -7.194975 -6.1169386 0.20836201 -9.09479 0.01787256 5.4781013 -4.570571 3.622577 -4.339351 5.4411116 9.114809 1.5453984 -0.07612033 -1.1150355 1.0977951 0.58985746 0.86550826 -0.6662801 1.1635159 3.5744312 -6.9697266 -1.273925 2.3010387 -0.492548 -2.9764016 5.3268824 1.4176754 -5.126651 4.2538457 3.169948 5.4293966 7.9865212 -0.9618504 -4.730882 0.5534299 3.3169556 -10.170018 4.7369146 -5.9340715 -0.10667284 -0.72087634 -3.5113108 -2.4826076 -7.6829476 -1.9276606 -2.5966573 1.2746468 3.0256445 1.8525056 4.131902 -5.6309776 3.4303048 16.221706 14.097847 -5.013569 2.2645733 4.663228 -3.107757 -3.5380766 -9.719218 -11.251709 -11.339416 2.3934057 3.862155 -3.6260042 4.205022 -5.5120473 3.8616934 -0.66516 3.9520743 3.3256316 9.790294 -6.751331 4.9568944 -4.988049 3.263645 2.3356261 4.350507 4.2077947	2-propyn-1-yl 2,4,6-tribromophenyl phthalate is a phthalate ester that is the mixed diester obtained by the formal condensation of carboxy groups of phthalic acid with hydroxy groups of 2,4,6-tribromophenol and prop-2-yn-1-ol respectively. It is an organobromine compound, a phthalate ester and a terminal acetylenic compound. It derives from a 2,4,6-tribromophenol and a prop-2-yn-1-ol.
71448912	7.235093 24.206352 2.784653 -6.7627535 6.3133364 -25.169725 -5.705706 14.621838 2.4445903 16.157192 18.508396 -17.426538 -1.3678279 12.593214 5.617308 -8.39773 11.07152 1.3357664 -37.58195 16.308983 -21.096786 -19.858425 -20.783897 -18.342024 -18.693207 11.026454 4.3232684 24.423904 -6.8102174 -16.315279 0.6368114 -2.403873 2.7370753 18.460417 24.923393 8.604335 2.4531248 22.21518 -1.178573 4.211272 -13.821906 -1.5548646 -3.2740333 -8.414507 -22.287142 -0.7531781 7.887945 0.12376075 -2.8557827 12.719299 22.84827 0.04380344 14.741998 12.548762 19.341124 -5.0280676 2.2369504 -0.35935438 -9.3187275 -14.119514 4.470207 -15.674343 10.297794 21.408085 -3.8958998 -2.6313899 7.178451 3.7769516 7.5087667 -0.28462988 0.4541437 7.8464622 -21.550077 8.34345 1.8704734 1.5591347 -19.188507 14.536055 7.4257083 7.184762 -9.749855 -10.645347 0.09249973 12.962502 3.382206 -3.2359037 12.995815 4.869313 21.86004 -16.40239 -2.4709728 0.2955621 10.062609 2.3021536 -8.510375 0.6069417 12.830219 -1.7398604 6.4676657 2.81922 11.013942 7.043767 -15.8098955 -1.8283443 -0.46981663 -0.04299964 0.47943026 -1.3553786 7.2261987 26.843348 -20.394651 -4.802736 -14.956095 -4.163027 15.432665 -3.1306336 -4.0886273 3.8853774 15.988786 17.090265 21.134907 -0.09098992 -26.530905 -1.1635063 15.4556 -29.455818 33.86726 19.502842 -5.9869094 25.97432 17.667397 -1.2277551 -21.320116 20.74102 31.87611 0.7958551 12.644327 2.655576 31.84858 20.07571 -2.7985528 -6.1412687 5.0641084 20.001062 29.81945 -25.827974 -8.694189 30.566584 -27.106735 3.838897 16.06815 -0.09466968 -29.194359 3.882342 -9.35864 5.54125 22.735477 23.299166 29.799654 -15.279492 -19.999504 3.3519447 -25.607187 -12.596598 10.046824 -12.231585 32.793644 15.489764 -17.753496 -0.9338045 6.072716 14.384612 12.953542 -5.470501 0.42498112 -6.8395495 26.5968 12.169024 -4.601307 -4.013427 1.8802433 -0.6565412 -9.734331 -1.6388878 19.570799 1.2529376 -2.2171266 -4.3674536 4.737357 1.1912318 16.546007 15.804264 5.1625323 -5.5344834 -5.0203176 10.268963 5.07899 -1.4076221 -0.78156 -0.42214268 -7.6228237 -11.510099 14.435767 17.865108 5.3865614 2.4756327 2.9813666 -5.29807 11.240553 12.941452 4.5910406 5.250024 3.607712 -0.94191015 3.3234096 11.723325 -6.200783 4.664713 12.43492 -3.1065938 -2.9677918 -7.779012 -11.160038 10.677965 -21.442257 -10.37599 -9.060649 0.9136449 -1.696831 -1.5312113 1.4716843 11.01863 -7.0711164 -7.1452093 -0.7041338 2.8094227 22.436447 -4.419626 -5.843201 -7.8629117 3.6131077 -2.5024686 -3.1372797 -5.1084948 11.538128 -1.9431944 1.7686734 -8.17981 -4.921913 0.9441378 19.016771 9.264717 3.3238885 3.0044627 -1.0239818 7.856446 9.758443 -22.966084 -9.554089 -5.1851363 -3.4213817 -12.122678 -7.303683 -3.3834648 5.213776 -4.443885 10.42288 0.022857979 12.962509 -7.4345217 -3.2539477 4.76801 12.161475 -1.4902091 22.998053 9.561646 -4.2840962 -14.641354 1.571136 -1.6903455 -3.0579793 -5.9424458 -8.710082 1.7883397 15.342068 -10.298799 -1.8122854 -8.451555 13.911063 -2.187753 14.287732 -5.5813036 19.90159 -5.976608 3.959403 -20.657719 0.55674636 6.98581 7.246568 10.326645	(9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid. It is an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA(4-).
42604343	1.4406171 1.7776358 -2.857528 -2.573525 -2.2611458 -1.6768584 -2.6474516 2.5944197 1.5854459 2.1657784 5.334686 -6.2389708 0.22323468 10.160038 3.1619203 -2.3776405 7.034733 -0.2689517 -8.406321 1.2181909 -1.0486534 -7.375519 -1.9082578 -2.1197498 -0.37431177 1.251086 -0.32015333 8.209124 -1.7812831 -4.5582356 0.69731873 -0.8133328 2.2552977 4.4435687 2.3155882 3.0902166 0.14329542 2.2090511 -2.724386 -2.2117536 -0.32375532 2.2850614 4.758437 -7.3220334 -1.0705734 -1.458599 3.7912064 -1.2339165 2.9446235 4.9156528 2.7698367 -3.294248 2.8986254 3.8809671 -0.74186194 2.9637637 -2.898895 -2.2016404 -1.0605698 0.15385702 0.20113632 -1.7039402 -1.7460649 3.4712389 -1.489476 -2.604912 1.9498315 4.2288246 0.6106258 0.36282575 0.17655098 0.12998477 -3.0904214 -2.1315866 0.82825387 -2.5999708 -3.2686045 6.8366714 6.092269 4.4019294 1.2615302 -1.7075919 1.5176275 2.77422 -0.34228435 -0.8154811 1.0092099 -2.686498 6.5120554 -4.587018 -0.31949157 -1.285227 -0.34551612 -1.1102369 -0.24984719 3.5502272 0.68139523 3.752492 -2.786766 -0.8083208 -1.2980436 -8.824607 -5.8375826 -0.6389457 4.7975035 2.9704382 -0.59459424 -5.533783 1.0081148 2.1519697 -3.984472 0.3484443 -1.8637398 -2.7505143 5.0026298 -3.7646897 2.3546207 -1.6704137 1.8830051 6.3780384 3.1767375 1.3298601 -2.5426173 -2.6139033 6.283102 -8.477009 6.205285 1.4793849 -1.4643645 4.8186593 2.9498475 0.22073488 -6.0173154 0.85603637 8.231004 3.369807 1.8662227 2.200951 5.348435 7.6498995 -3.0321147 -1.839325 -3.6391923 2.6461916 5.0616956 -6.2230706 -2.9048228 2.1232247 -5.2035036 -0.60820055 1.4714642 -1.8718575 -10.648608 1.2765535 -0.9594823 -1.2436522 3.8794622 2.2691216 1.40459 -6.14367 -2.6076345 1.202458 -3.5405762 -3.7413359 1.0878918 -0.8490039 6.357073 5.1660304 -2.9780226 -2.6014624 0.460916 3.7287054 3.6989324 -0.45069677 -1.5793852 -3.2242196 2.3319194 4.567469 -1.5456231 2.9260247 1.9820046 0.68078065 -5.7291627 -2.0521028 2.6975746 -0.6174929 -5.0123506 3.96004 0.3544243 2.3320923 3.4328032 1.8261318 -0.61306447 -1.2629703 -1.1421685 -1.1637394 1.5497639 -1.9962677 -0.27570963 -0.005434677 0.34147456 -3.3770988 1.6611233 3.8424554 -1.3664165 0.5240673 0.7616384 -3.1326714 2.4397821 1.5049765 -0.80494606 3.8266933 0.6810867 -1.9902737 2.1164317 -0.19190869 0.22034106 2.0132074 -0.64498085 -1.068464 2.198327 -5.1800733 -5.3572764 -0.40673298 -4.908338 -2.8049364 4.2583137 -1.8296361 0.018326432 -3.1076083 3.3427377 5.9721384 2.147642 -3.018614 -1.8941952 -0.16718914 0.488303 0.9066863 -0.5510585 -3.49994 1.0132074 -2.719018 -4.8251505 0.8558905 -1.4413533 -2.3174655 1.9299089 2.0134492 -2.6793687 -0.9155172 1.3936691 4.526872 0.50590044 0.022867125 -2.0312626 0.9325897 3.5401495 -2.377068 0.0015088767 -4.9722505 -0.6414759 -1.8765043 -4.2240143 3.537668 -6.4371924 -0.10368246 0.14094801 -0.853598 0.048346452 2.0979934 1.6171826 -2.899603 0.23767996 6.779495 5.0644326 -3.241333 1.8371834 4.9100432 -0.6864323 -2.21769 -8.134475 -3.5477097 -3.4756663 4.403553 3.1602232 -3.543868 -1.7700498 1.2962017 7.7355595 2.2671673 1.5259206 -0.16087069 7.4124312 -1.8584764 -1.7664733 -6.8379564 2.2820601 -1.3598293 -0.07498565 3.4157002	Lyratol D is a sesquiterpene lactone that is butan-4-olide substituted by geminal methyl groups at position 5 and a 4-hydroxy-2,6-dimethylbenzyl group at position 4. Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a butan-4-olide, a member of phenols and a sesquiterpene lactone.
86289115	6.6693473 20.966959 3.4177985 -2.8416145 8.108251 -27.89192 -5.7411237 14.463345 11.685565 10.04061 11.437168 -14.351844 -7.646977 14.464842 7.5282803 -9.382272 3.640621 -3.4733396 -31.064497 12.89405 -15.25367 -15.279509 -21.170088 -6.617186 -13.923448 3.8955538 -4.216174 10.995015 -1.6171337 -15.300339 -0.03155417 -0.17190038 4.856845 7.769777 19.98032 0.98444736 2.2676446 14.041779 3.1093168 -3.5150795 -16.35232 6.0654483 -4.0174737 -6.4024267 -11.302454 2.50429 7.2871265 -0.9655775 -3.662962 5.522476 19.831192 -6.9547024 12.008989 7.611514 16.536276 -5.628335 -5.748189 -4.980739 -14.143865 -7.3589063 7.064917 -8.015005 3.8254054 5.9619823 -6.4683967 3.6058788 3.361119 1.7055186 1.631181 -0.8427819 1.5586822 4.745523 -17.439907 3.5369308 -2.5498269 0.028937804 -20.722702 10.281883 3.1569014 7.932521 -3.1414275 -12.023737 -2.788691 2.7797728 -2.777605 0.24802205 15.634936 6.271365 10.170597 -6.49286 -5.1165643 -4.3057804 3.4920232 -1.3453741 -8.1466675 -1.3602533 14.083084 -2.3838527 0.9705671 -2.9374106 8.798522 3.1374774 -15.551287 0.046895944 3.5528324 -2.2525053 7.2773867 -5.4610577 6.4862704 14.063545 -10.935264 -0.3245654 -4.4688573 -3.340367 23.450277 -1.9373612 1.6879818 -1.3391094 16.7729 10.646275 19.092007 -4.709839 -26.411995 0.8638103 12.211729 -23.446638 27.3692 13.417326 -2.3888373 14.802832 7.187048 4.7478566 -17.548258 18.276533 28.80528 7.1131234 11.062769 -5.4470863 19.491592 17.48611 0.9015169 -2.585943 5.3773003 9.563029 27.319397 -12.1214695 -3.8869722 25.200026 -19.58382 2.8167543 19.211836 2.4383223 -25.214733 -3.231091 -2.387788 6.5671897 20.405626 14.946648 19.179836 -9.2967615 -10.564816 1.3252758 -18.826109 -4.8302655 9.111534 -14.112621 34.305267 8.004318 -14.565126 -2.404747 9.714924 6.4931564 15.838808 -7.735323 1.326526 -4.0011053 15.738753 4.9349666 7.7154365 0.7757462 -4.459584 2.1078558 -8.125937 -9.809333 8.270599 -5.1463614 -2.070855 -5.3440475 0.6858596 -6.2265615 18.336565 6.778083 0.9181844 2.4190545 -10.027818 3.0800166 1.9323765 -5.407293 -4.8292556 -1.3404274 -5.2883577 -12.40849 9.377056 17.96455 9.286283 5.937588 2.327036 -4.5841994 12.30352 14.844467 0.9445751 3.1760597 -4.1611547 6.367126 -3.8032477 10.291185 1.4618285 8.584542 10.732276 -5.039175 -2.2345855 -17.811153 -8.301513 4.7902346 -9.006478 -13.656191 -5.064681 -7.0424914 6.332472 -4.9579597 -0.6445107 11.774359 0.92490476 -0.25681338 -2.481849 -0.17930757 14.380553 -5.564099 -5.717591 -5.943491 3.1182027 -7.7783914 -7.5584993 -3.4645958 11.176052 -2.137828 4.144846 -4.5389915 -0.68876123 -4.177267 7.52099 8.650189 5.4740515 1.7082145 3.6189833 14.430704 -2.1090636 -20.69774 -6.310459 -5.2057595 -5.7717905 -5.917463 0.08800514 0.44396317 4.5558677 -5.9787073 0.5982553 7.095703 3.7824793 -0.87846535 1.2847232 8.007015 13.066048 -2.0866804 22.832016 7.823881 5.813496 -10.860846 0.39532343 7.83486 7.844 -12.836163 -7.4218903 0.11572233 8.866282 -14.79345 0.9797449 -11.031442 4.716142 -5.299786 9.952514 -0.8897582 14.252488 -6.3213544 7.2422585 -12.782302 -7.1388535 5.0962768 5.863037 8.995281	Alpha-NADP(3-) is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of alpha-NADP(+); major species at pH 7.3. It is a conjugate base of an alpha-NADP(+).
42008	-1.1941954 4.621194 -3.475823 -2.878552 -0.69848204 -2.6351924 -6.6298923 0.75918865 0.16654886 4.1260514 3.3272605 -6.5268955 2.7037659 6.5564804 -0.59349763 -4.9699774 5.2067447 1.3058438 -8.593457 8.892771 -0.07162371 -2.2048936 -9.205627 -8.016584 -5.0794606 1.7896848 0.5927201 5.6471863 -4.7422247 -9.835634 0.1505831 -0.59361607 1.175172 11.818668 6.351419 2.9652195 -2.320323 4.193947 2.3564894 0.50938916 -2.1673033 2.499165 3.7074182 4.232221 -7.327396 -1.3478323 7.376438 -5.036378 -3.1034746 -3.1433883 9.744829 -2.142035 3.874615 5.965934 0.64651024 -0.2172347 2.4837146 -1.8101623 -2.0369234 -4.546747 -1.3139993 -8.595756 -1.1799996 13.186854 -5.376385 1.0796402 -0.64021194 2.5862808 -5.7036734 6.12109 0.13581574 3.5671034 -8.219743 -4.3342147 -5.6883173 -0.5730833 -8.762066 2.440711 6.0523014 8.304609 -2.8945513 -2.3364408 1.3064502 10.982414 -0.69608706 0.30950296 2.5930066 3.1156185 11.558176 -6.4209895 -8.8447895 -0.22384124 0.96943957 5.4159718 -5.170047 1.7148166 3.0459158 -3.9170117 -1.8751501 3.6108763 5.2127447 -3.148924 -5.2631516 0.30940753 0.7058413 -0.19350189 2.586701 -2.2745037 -6.75649 11.665827 0.21554568 -0.9236201 -9.580422 -6.1290708 3.7865753 -3.041681 1.6066622 3.4554164 5.188405 7.0846434 2.0238316 -4.174181 -5.5025043 0.15432917 7.524386 -7.6150875 16.737654 3.4957013 0.37257504 7.0850368 6.571122 0.34079707 -10.712028 9.224693 13.19532 -0.096328005 1.8517191 1.0786043 11.11139 8.891041 -1.4196218 1.2653406 1.6768968 3.5663807 9.857538 -6.6599784 -8.022129 11.741667 -7.9401636 1.3923707 4.324369 -1.5626633 -6.997394 1.6064667 -1.745833 -3.1345608 2.9450037 6.398044 5.464878 -8.7097 -8.496826 0.12596822 -11.835368 0.1815364 0.22613922 -11.282452 16.693438 8.000761 -3.7846665 -1.065588 -1.6642622 -3.392301 12.0795 0.55403066 2.3345368 -3.0930498 8.681651 6.2968426 -4.054916 2.4355574 3.2539606 -1.5622965 -0.53180224 -3.8912168 5.073674 -1.6284977 -6.407119 5.4222827 -0.23023972 0.89510536 15.170729 1.130054 0.20337151 -5.6943955 -2.4133162 -0.2032519 -0.9056069 0.13730599 6.3388314 -1.5858475 0.95539767 -7.057782 0.90291446 5.0128984 -2.0218234 0.7165229 4.7640295 -4.231291 6.0581923 2.172878 2.8392465 4.9269323 6.768848 6.6281033 7.344348 8.316773 -5.826095 4.5584197 1.0470717 1.9842309 4.836814 -5.7739177 -4.6617417 -0.85193413 -14.02529 -1.136574 4.851983 -5.377503 -3.3685246 -1.302795 2.6154127 6.8947916 -3.4680862 -5.886787 0.9796938 5.940454 1.4083806 0.30515134 0.71206516 0.51522326 3.652048 -8.024359 -4.0110087 -2.324015 -1.0142443 -4.999671 8.641553 -0.27577642 -4.603275 -1.1870468 7.454077 4.631367 4.0169845 -2.3546474 -3.2803884 2.7674308 8.47138 -8.550692 1.3285228 -8.161001 -0.9771171 -5.959708 -10.756919 -1.5844191 -1.4264003 -2.7902331 4.2273755 5.110977 7.412879 1.2251667 -0.36706737 0.37395218 7.5474453 14.587364 10.687118 -5.097664 1.7064309 0.4707899 -5.8321023 -6.94674 -5.869924 -3.6131783 -5.452055 2.9364207 4.415259 -0.31262225 1.9269974 1.533658 1.4148192 -1.1452748 10.538777 0.123085946 7.874714 -0.99394065 3.892723 -11.018644 2.370568 5.462651 4.556974 4.528988	Cefmetazole is a second-generation cephalosporin antibiotic having N(1)-methyltetrazol-5-ylthiomethyl, {[(cyanomethyl)sulfanyl]acetyl}amino and methoxy side-groups at positions 3, 7beta and 7alpha respectively of the parent cephem bicyclic structure. It has a role as an antibacterial drug. It is a conjugate acid of a cefmetazole(1-).
135507538	1.0748204 7.1181846 -6.042149 -6.205104 -0.1672669 -8.227508 -8.914126 6.571606 1.566551 1.1781844 13.113518 -17.195131 2.1736524 24.650415 10.546271 -3.5429797 11.055309 -1.0730361 -21.548346 6.6847 -4.091516 -11.343349 1.5688972 -7.7739224 2.315974 0.23787312 -1.9924308 13.503153 -4.629746 -7.045224 0.37100947 0.5801016 6.9474807 10.203036 1.413981 9.505873 0.112019494 5.861335 3.2555916 -5.570272 -0.2579089 2.0360258 -1.273151 -15.322954 2.104228 -0.8740078 15.015936 -5.944013 6.448765 12.781658 8.993286 -2.413038 3.857425 9.231271 -2.0029464 2.9816835 -8.148963 -9.113556 -4.5062637 -1.890297 -4.4244275 -5.1810045 -1.6977208 0.5119692 -4.2741003 -3.1759121 1.3972106 9.471858 -5.0734406 6.8735766 8.277653 -2.82362 -4.6057425 -3.896208 -4.6226616 -5.9231253 -11.017918 16.668848 16.777908 14.609948 2.104144 -7.417901 1.9631629 3.2813876 0.1251477 -0.88656884 0.16942337 -4.2645264 13.45527 -8.486663 -5.0974193 -7.6550374 -1.2177038 -1.9303827 2.5812495 4.4938173 2.2939575 4.2074165 -8.103855 2.3429813 -1.2529367 -17.45246 -12.663653 -1.2480847 7.7387047 0.7474764 1.0014664 -5.692926 4.235682 -2.932935 -7.6813335 -1.3499941 -3.8799312 -3.5174649 12.625223 -6.5095844 4.4735255 -3.0731702 4.7061934 12.287325 9.579123 0.63156337 -9.608832 -7.4776278 13.002768 -10.938253 11.006342 5.418162 -6.8273215 4.89357 6.014224 2.550498 -14.802979 -1.7298814 17.962318 9.011356 -1.8289714 -2.7404482 9.303358 17.065697 -6.585164 -6.0117903 -7.635123 7.959261 15.802777 -10.481959 -4.5793753 3.1332686 -12.835982 0.5494125 13.563836 -4.9751477 -27.208511 4.751213 -6.7684197 2.097788 10.278834 3.6478093 -3.1028023 -14.218165 -2.5983775 -0.12061718 -5.5518775 -5.78716 14.39856 -7.383343 15.40935 10.211603 -1.529193 -6.992055 -2.5390031 1.3088403 12.045656 -4.130439 2.1668727 -3.1379967 7.7297516 2.4037318 -1.9447908 6.991725 7.272583 -2.761763 -10.721127 -6.9834566 4.905374 -3.1416345 -11.680619 7.53955 1.3478074 3.4905403 8.812743 0.0562374 -1.5532284 0.12656602 -11.923022 -3.7650852 0.99667805 -7.275832 -1.7852054 -4.341113 2.2600565 -12.5124655 2.695294 4.6209564 -4.809113 0.72095954 -1.4249816 -6.5400367 10.121941 3.2172487 -2.2042887 14.93567 1.6807725 3.746738 5.076095 1.7894671 1.5683504 11.396328 -1.515359 -5.75381 1.853805 -16.744692 -11.11667 -2.48105 -11.188529 -4.1268344 13.172165 -9.668747 4.5744925 -11.835255 8.061862 19.217821 4.9495435 -7.0961924 -6.3402686 -0.20227991 -2.227904 1.8130058 4.727222 -4.745584 2.5327394 -10.525497 -9.884121 -0.02248499 0.6271503 -4.872774 6.823594 1.266875 -4.139277 0.8364165 1.5150992 10.855718 7.2665195 0.41813743 -5.542044 -0.41286272 5.2610455 -6.9639134 2.0197692 -13.968915 1.6899365 -8.512476 -9.939633 9.604818 -13.107979 2.8301737 0.0122298 -0.54159546 -1.1131799 9.59186 5.5945954 -2.0188158 1.9468379 15.979067 14.494273 -7.719934 8.733538 9.13432 3.3766742 -2.7870464 -14.31531 -11.743791 -6.577106 11.442559 9.59458 -8.380087 5.1964135 1.5036986 11.363367 -0.028301824 0.11575885 1.1910962 10.008559 -5.756792 2.1502216 -8.867241 4.8217764 -0.9489827 -1.1360089 5.479843	Beta-aminoorcein is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying an additional amino substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are both on the same side of the plane of the phenoxazine ring system. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is a cyclic ketone, a phenoxazine, a polyphenol, a member of resorcinols and an aromatic amine.
70697951	3.8347855 7.438521 -2.586267 -6.2265334 -2.167428 -7.2858543 -6.7706876 2.911423 0.28743696 7.3173227 8.015927 -7.4766717 1.2011447 10.608421 4.292088 -2.0392182 13.204068 -0.77863026 -14.903618 6.1563387 -4.572782 -12.6724205 -4.3048 -4.1597624 -2.8720257 -0.51117617 1.9904393 12.762868 -2.283671 -6.6211643 0.042375684 -2.4012172 1.1918508 8.362331 6.6809382 3.0334158 -0.9562012 8.133887 -0.75612605 0.4387395 -4.16874 1.8687831 7.5135202 -8.325904 -3.0599887 -4.7820525 3.1464279 -1.8284521 -2.8051045 8.888496 9.538211 -2.444425 6.707353 5.696216 1.1360928 5.5492415 -2.8672779 1.156507 -2.9174232 -2.2251618 6.2314224 -5.438214 -2.7619672 8.254032 -3.019774 -1.5702698 4.3447857 5.497086 1.9639754 1.5843346 -1.619268 2.3994164 -7.2709737 0.8376646 0.6385785 -4.857478 -5.05785 10.343122 7.90044 10.284666 -3.9209435 -6.8724422 -1.8485422 7.049342 3.404354 -5.266441 1.4413975 -3.5639071 12.23399 -4.3569446 0.92214435 -0.38234794 -1.9684224 3.7863595 0.020109162 4.114283 2.985784 1.0929092 -7.376911 -2.5064588 1.4705739 -8.751089 -10.864358 -2.9811127 7.7223387 3.4514215 -2.7532384 -10.39045 -1.5343033 6.355809 -8.19512 -0.9305271 -1.6398003 1.1241013 7.8757105 -4.3371935 1.9447945 -2.3562138 4.0998416 8.077941 4.1975927 -1.353631 -6.9679728 -3.5793438 10.658824 -10.97566 9.867446 3.772502 -3.4635093 7.6600533 5.2834215 0.31818613 -11.381826 4.557409 11.958078 4.0877004 0.8037507 0.6120174 9.984769 10.695167 -4.0474644 -3.287196 -1.5340564 5.018192 8.68941 -8.710238 -6.701575 5.808683 -9.422347 1.0448284 3.6543689 -1.9891291 -13.714376 4.1925783 -0.21625152 -0.75441575 8.93764 5.95304 5.9767466 -7.9678082 -7.652344 1.1107526 -5.0851135 -5.1740646 0.5008404 -4.2736216 14.5217085 6.134756 -9.680699 -5.1462317 -0.6074033 5.3514395 4.572635 -1.980493 1.2703333 -4.449041 4.968991 5.0042086 -4.997063 2.5799496 4.0858593 1.121561 -8.476789 -0.6411043 7.2707467 -1.5881727 -10.92323 4.2470255 1.3282984 3.6417356 9.335474 3.6768842 1.7415795 -4.604805 -3.6595824 0.24954009 9.553564 0.58439344 1.821918 1.5104508 -1.265849 -7.2240095 4.367959 8.180802 -0.6304679 0.65422016 4.651189 -0.95411474 5.8527827 6.474211 -1.0470748 6.8920507 -1.6217142 -6.4087667 5.7451186 0.60397875 -5.412322 -0.7546327 2.3500037 -0.7145461 5.499725 -5.157847 -6.2885695 1.9219279 -7.521099 -3.9588394 2.536791 -0.19877146 1.0570341 -0.40860602 2.811822 6.0172114 1.6977162 -6.106216 -1.2548224 4.495052 4.0456133 -0.4483905 -1.225708 -8.454693 -0.7529775 -1.4800998 -6.0942693 0.82693446 -3.070024 -5.0374947 1.4732485 2.0575812 -4.0573387 -1.3640395 4.7723565 5.14713 -1.3354797 0.28080887 -1.307615 4.6428313 7.0229897 -6.733978 2.266353 -4.776148 -4.889097 -4.949006 -6.0263534 2.0854816 -6.5785475 -3.0004983 1.4750676 -0.28934625 3.9329472 -0.6062047 1.2958382 -0.60608566 -0.69569665 11.317841 9.072077 -3.3300774 0.94819146 5.7578917 0.6952974 -3.234119 -13.484748 -6.3874803 -4.0612335 4.5993624 4.5226593 -6.825251 -4.2843943 -0.114013925 9.649657 0.38463485 4.302577 -1.8077651 15.16621 1.9293373 -1.3681782 -12.080023 6.973025 -3.2129583 2.3522387 9.973355	Platencin A3 methyl ester is a polycyclic cage that is the methyl ester derivative of platencin A3. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a secondary alcohol, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platencin A3.
24489	-1.260914 0.47136682 0.6175306 0.90579474 -0.847504 -0.48859477 1.3516674 0.62952673 -1.6498251 2.022261 3.2078428 -1.9596663 0.7590167 0.9231837 1.0764259 -2.0855393 -0.94696575 -0.9505122 -3.8856976 1.6270958 -4.299312 0.013043165 -1.2093427 -1.6269727 -1.533686 2.2768867 -1.682426 0.009842051 -1.1753745 -1.9268382 -3.1287932 -0.9807435 1.357902 2.602609 1.5849358 -0.07594952 -1.558377 1.2735598 2.184098 2.2444022 -1.1741884 -3.0586972 -2.5251052 1.0746235 -1.6470541 0.8570181 1.4231783 -0.9883768 -3.3594284 -0.8370181 2.6797838 0.15418074 2.2948976 2.0038836 2.5038176 1.2323302 0.073018596 -0.23645839 -1.874382 -0.701332 0.6743431 0.03777225 0.6541604 -1.0275605 -1.0929918 1.985976 0.2800606 0.6851094 -0.520687 -1.076094 0.9675213 1.0633014 -2.996234 -0.5943551 -2.1002755 -1.0480647 -1.5479829 -1.1179539 1.43363 0.6081646 -0.09382364 -1.5225347 -1.3246725 1.5949769 0.04140731 -0.9931056 -0.21311617 2.6940768 0.1379978 2.05981 -1.0085838 -0.5567271 -1.8606893 0.4262476 -2.3805594 0.17851827 3.5852304 -1.6024394 0.39540708 0.69705045 2.0903082 0.17164946 -0.2761533 0.56024295 -1.1315385 -1.0185252 1.3588667 0.6163968 1.7435429 1.5285299 -2.9781337 1.6637554 0.19571692 -0.441795 -1.4329498 2.0525935 -0.2863017 -3.2851357 1.1880715 0.4521522 2.842416 -1.9597126 -2.761986 -2.235092 -0.42242995 -1.2804445 2.459867 0.5222837 0.13850203 0.6232573 0.91144603 -2.2433512 0.58050895 -0.050637186 0.113702975 -0.36667296 2.3620708 -2.169296 1.1099639 -0.903255 -1.0879233 0.67851084 2.893053 3.13944 3.8673787 1.3208799 -0.99921364 2.00728 0.20018211 -1.2666459 0.25474164 -1.189072 -1.8387867 -1.1713579 -0.6741734 0.31889787 0.83518887 -0.727621 -0.106532484 0.82214606 0.43414122 1.664603 -1.317257 0.70533484 2.0606072 -2.5396142 1.6784987 1.4591452 -0.5109191 0.47588244 0.17796955 -0.13325404 0.47941422 -0.60678226 3.0943384 -0.89632356 2.975577 0.21505196 1.698243 -1.0973619 0.25626054 1.4781563 -0.43593356 -2.1489196 0.27467737 0.5422305 -3.3580678 0.30394882 3.5891669 0.514535 4.147432 3.6492593 0.6516607 -0.51468414 -2.9313881 0.6975027 0.6084331 0.41979086 0.9673896 -1.4449608 -2.2906094 -1.2317244 2.4542608 2.352184 -0.8598035 -0.87132 -1.1072817 -0.6276311 1.6934397 1.7956569 -2.545416 3.1801827 0.65245533 1.3148806 2.9401803 -0.23148826 -1.2161101 2.0509968 0.9348508 0.64766663 0.7560055 -2.2315223 -0.7115128 1.017062 -3.2906673 -2.49128 1.432651 -2.752637 -0.25884008 0.36328143 -0.6801436 3.901308 0.021504372 0.13553947 1.3111694 -0.085840724 0.49905866 -0.075466044 1.0295708 0.24803081 2.10922 -2.5958927 -1.4312513 -1.1164975 -0.49198654 0.38282275 2.309967 0.05320993 -1.8622375 1.0272677 -0.3124689 1.8679302 1.7619416 3.148589 -1.3954588 1.126183 1.3429602 -3.3221211 0.9084789 -0.56682575 0.65867466 -0.17833659 0.43085253 0.08962888 0.40181875 -0.73862654 1.6068077 1.3015178 2.7032523 1.5540893 -0.1133461 1.145159 3.383606 3.4842594 2.1666985 -0.5062412 2.8061323 1.0094596 0.8218957 -1.6783056 -0.81395334 -2.7499442 -4.1646104 -0.035115384 4.7191916 -0.83074313 -0.009183973 0.2406861 0.85061175 0.8715722 5.2435975 -0.93838674 0.6119839 -1.9745457 0.7382058 0.08164324 -0.9040576 2.3390853 2.4692955 -1.8466004	Sodium dithionite is an inorganic sodium salt that is the disodium salt of dithionous acid. It has a role as a reducing agent and a bleaching agent. It contains a dithionite(2-).
91826537	3.2138457 44.04868 3.046559 -77.29267 5.213619 -79.56333 -26.684917 34.896767 -44.10795 14.890571 40.609062 -63.082848 2.6246483 -30.61223 -14.46721 -38.717823 -1.3959827 -1.3133051 -59.93947 36.37856 -70.48374 -38.883278 -36.260197 -68.47433 -27.743015 26.453955 43.418797 43.155876 -34.47486 -57.4635 8.076851 -30.431633 -1.084243 55.164806 28.447159 34.803646 -5.6355166 39.495857 1.5989113 73.779106 -29.43176 -12.785956 -9.393371 -3.79114 -81.83563 -10.136886 6.7195654 16.73048 -23.86377 53.65944 51.09388 26.070452 6.859358 35.07182 36.011642 -13.133374 44.241386 8.622889 -15.67664 -25.342276 -1.9659631 -28.898527 57.01433 33.053528 -39.64708 34.530327 34.7117 24.41957 -1.1163307 13.540537 -1.2879543 51.24401 -67.37556 2.7715728 -31.26274 -3.2576013 -40.34736 2.5437508 17.668024 66.784775 -69.69046 -42.27565 -29.822262 61.908676 44.02831 -36.92856 11.597574 31.112932 66.63636 -5.4362154 -7.243875 -0.7684772 -17.414118 43.24919 -12.439651 16.384705 -0.08901804 -7.4628973 -39.281284 25.92468 19.305784 14.337879 -42.67578 -31.739855 11.463166 -28.42327 -24.809155 -12.258551 -8.700566 65.86367 -54.242474 -40.43019 -52.548714 19.041224 33.44716 -32.647266 20.174858 45.804653 21.960981 56.89866 30.691822 -7.825317 -45.17441 -0.15957737 47.92786 -75.218376 90.83023 86.45823 3.4107916 32.6278 95.91172 4.641092 -59.969208 68.470215 58.30272 -20.885359 -21.0516 -12.055598 97.19571 5.8464155 -13.305175 -32.2689 23.231995 57.676197 74.95813 -88.1696 -17.864502 52.712505 -65.54114 -0.37317783 31.832098 -7.307825 -37.183716 21.916368 -16.686157 -7.628415 59.988354 32.981358 63.522488 -40.34932 -78.65452 -4.4834056 -46.825207 -58.68553 24.438753 -60.051163 98.85578 35.535618 -42.469414 0.13919203 -32.547943 37.692074 25.94837 8.610599 -0.14370614 -38.643753 85.33302 80.2933 -101.21146 -104.8855 62.137234 -7.6456475 -38.015247 31.899397 57.563995 27.303988 -22.975384 15.7562065 26.660217 54.7033 74.73215 51.559116 14.383801 -44.108063 -33.70988 3.9762342 27.15982 31.090971 17.894243 -10.596719 -28.055355 -46.20171 21.106684 44.0651 -7.534395 -16.45046 45.770615 35.09375 35.56724 44.885986 15.67363 7.334521 12.709146 -9.1454115 26.486956 38.275105 -64.70237 -7.5648932 18.910315 4.892264 19.015465 10.415201 -41.557472 11.08785 -79.95532 6.3915854 -14.978482 11.419683 -58.03827 40.23126 -8.316258 19.585428 -66.823654 -28.247349 30.034311 31.652422 39.124382 0.68410957 -1.4972355 12.171166 30.448334 0.93907666 -12.391235 -8.2268715 14.525592 -32.454723 1.5854133 -7.6109786 -44.428974 29.739336 74.008606 31.594696 4.294296 29.015354 -33.433952 9.451709 64.520256 -37.18963 19.849712 -22.15654 8.900502 -51.351 -22.85421 6.852108 10.629858 3.017105 18.667807 38.70757 62.4831 -22.651398 -21.140167 0.6928912 22.774883 39.92006 72.27326 -25.960596 -12.000049 3.524931 -26.324097 -12.149265 -47.557415 -7.278578 -13.662083 26.290648 61.540474 -6.099872 9.046689 10.284479 32.298103 -26.740377 86.14149 -13.171361 51.816128 -29.569124 -14.833144 -69.17411 13.403766 2.5161862 31.813143 33.03918	KGKGKGKGKGENPVVHFFFNIVTPRTP is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Phe-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.
145864743	-3.5248895 1.9413347 -1.352404 -2.0543544 -1.8127517 -6.2312303 -7.0815444 1.6383152 1.224698 1.0067449 8.224688 -9.515911 -0.39002335 14.01577 6.8967886 -2.2606385 5.348133 -1.032173 -12.407726 5.29774 -3.25456 -4.3439655 1.5374321 -4.5340433 0.008114561 -0.3373107 -2.473485 8.156028 -2.9989405 -3.5414567 0.7968997 -1.3521645 5.0998254 4.6300616 0.9719384 4.693081 -0.6054995 2.3700695 2.082493 -1.2695704 -0.14091241 1.9580535 -2.970768 -8.308502 4.755368 -3.1885715 8.095833 -5.6249757 2.6094496 5.4096184 6.4623127 -3.418682 3.1909537 5.120102 0.13853171 1.4197109 -5.07092 -5.272948 -4.6539903 -1.3821201 -2.6478708 -2.2615108 -4.0047855 1.3585446 -0.6532968 -2.1393242 1.7767191 3.3700619 0.17860678 3.3125331 3.312307 -1.5179553 -1.4712373 0.30296153 -3.4710088 -2.9756439 -7.554396 10.300647 8.458972 8.337494 0.11112939 -4.814024 0.22965515 0.3178212 1.8306179 -0.6060362 -2.5320377 -2.67168 9.278309 -4.1251245 -2.9454567 -4.3585567 0.29883796 -1.1936164 2.7848608 1.7513337 2.8671038 1.0708863 -2.0592728 0.6306541 -2.1129823 -8.460921 -6.1898985 -1.4485096 2.9975677 1.8780589 1.5394053 -7.1333714 2.9493067 0.11454476 -4.3770523 -0.25485614 -3.1525106 -0.88410044 7.700366 -2.4425209 0.69876695 -1.430325 3.4362485 5.86023 5.722831 -0.39181828 -3.2024865 -2.729514 7.1285686 -7.900665 6.189724 4.6395025 -5.1288323 1.938588 3.0717993 1.6619534 -7.8743896 1.7548932 10.168704 5.906205 -0.89850634 -3.1295533 3.0739303 9.615878 -4.2127624 -3.6101367 -4.500718 4.2708697 9.44059 -5.6544785 -1.0158205 0.6323328 -4.6693025 -0.0020958036 7.0561743 -2.3300972 -14.395569 2.1822221 -3.1720703 2.1941934 5.445825 0.5453082 0.42086408 -7.4336185 -3.8564885 0.5495068 -2.359367 -2.689254 11.256474 -4.5527544 7.668589 5.8307858 -3.645811 -3.1478345 1.5655253 2.492863 5.051753 -2.7473862 2.1626098 -1.5621557 4.5425763 2.8365374 -2.6893036 2.0707767 4.227354 -0.7568812 -7.072281 -3.4955504 2.458298 -2.97703 -6.907625 5.120543 0.5804186 1.5471454 3.112765 -1.8335485 0.54579735 0.8655052 -5.660441 -2.3050303 1.6469421 -3.861878 -1.5762082 -1.780265 1.7643406 -5.9025955 1.0789596 3.229903 -1.5203141 1.0544311 -1.3709067 -2.2877991 4.0584583 3.0589113 -3.641385 5.680518 0.025592223 0.56276816 4.043033 1.2018446 0.24079597 6.76725 -1.5563829 -1.9210285 2.3906472 -8.493873 -5.9337363 -2.3299484 -4.682641 -1.8048851 9.280682 -4.268151 2.6163566 -6.389964 3.7234042 10.3648615 2.1959715 -3.565321 -2.6946728 -0.8370855 -1.9273697 1.0351799 1.0530585 -1.4096395 0.8981807 -6.0109563 -4.860803 -0.708568 1.17885 -1.4490502 5.4249206 0.86746776 -3.3067064 0.31455278 -0.26309398 4.300924 6.6174283 -0.925243 -4.41184 -0.9317103 2.1740825 -4.053344 2.5789263 -7.7120266 -0.065146 -5.2109504 -3.8769941 5.823131 -6.948462 1.261789 -3.213057 0.5065653 -0.40376103 5.236857 4.3373666 -4.521468 1.2245666 10.192373 9.722372 -2.6135993 5.5567026 5.268056 3.120702 -1.8514897 -9.539061 -6.266239 -7.018388 7.163978 6.1451097 -4.4626107 3.4854434 0.092604876 6.851798 0.86151826 0.6776587 1.4854057 7.686704 -3.786311 3.247513 -3.4035826 0.038885653 -0.3494586 1.7057911 5.286569	Rubrofusarin B(1-) is a phenolate anion obtained by deprotonation of the 5-hydroxy group of rubrofusarin B. It is the major microspecies at pH 7.3. It is a conjugate base of a rubrofusarin B.
56927894	-5.092126 8.408712 -0.2480065 -4.6809177 -5.8840637 -30.240616 3.516221 0.8552819 15.327151 7.6663055 2.109188 -3.0554786 -8.107608 -0.97077054 4.7332516 -5.0633783 7.2794433 -12.300026 -27.276814 13.902666 -7.0388117 -23.148333 -14.590122 -9.458677 -9.396494 -1.8264102 7.268392 12.840524 -0.47661528 -9.681404 2.4922957 -4.435996 3.4711537 14.83774 19.351366 4.7084894 -6.012332 15.794777 8.303921 4.268661 -10.204863 15.760055 -1.1340683 -3.192476 -6.276103 -4.4261456 -2.1262946 8.9008665 -3.365316 27.308516 13.904809 -5.0915427 13.088868 9.158432 23.142687 0.6796191 -6.104992 12.552439 -5.823645 -4.1708465 8.852743 -8.724851 3.5616271 10.855301 -17.474098 7.8874617 12.991068 3.1230414 5.143733 -3.892428 3.3460557 8.4004135 -23.609089 3.2261446 -4.562702 -11.899163 -32.4145 12.834545 4.3731856 9.912104 -21.046629 -12.995743 -8.824059 10.129016 11.974422 -10.643942 4.719014 4.9812794 14.166565 -2.6557834 -5.6036816 1.5433258 -2.4887648 15.262009 -7.9682865 -5.7019687 15.566303 -0.29533064 -0.4065405 -9.500417 14.364303 -6.2549343 -19.809011 -3.1407163 7.2167106 3.6968422 -9.8640585 -9.49309 -0.5900484 12.180514 -10.864687 4.7767773 -2.880781 -0.32602704 17.453093 -12.790136 -1.5145473 15.542142 13.770912 13.651474 7.7331724 4.0545073 -7.2431965 -9.28408 12.84662 -26.75081 29.758217 15.334763 -15.3813305 14.092689 4.1601176 8.239294 -24.794058 28.288826 29.428864 5.9297595 2.5833218 -2.382305 31.662577 20.846233 -8.013901 -5.4803886 -1.0268009 9.594085 30.498768 -23.999071 -8.119311 22.62675 -15.588172 0.51982313 6.0820646 4.510472 -14.379376 6.15844 5.7288027 4.6502404 26.571463 13.208559 30.167599 -8.100496 -34.37744 1.1757247 -12.545382 -3.4676497 5.1085563 -7.8274965 39.225628 18.162006 -26.963017 -0.1274586 13.085554 19.18208 12.310008 5.696282 -5.8598256 -3.704083 24.631039 26.924381 -9.446389 -7.873019 -8.134127 1.360958 -20.392437 2.3012514 1.12485 -2.1522741 -6.2519035 -5.9904923 6.0569086 0.9233302 14.766935 8.94738 10.062854 7.191862 3.2552521 4.2770567 11.490226 2.872204 3.305363 4.0747404 -7.28991 -4.228378 6.803297 23.719582 2.8213868 0.32303572 6.62741 4.7251525 3.0822728 12.05635 1.3290747 -6.541077 -7.000762 -6.5071616 0.3113027 14.125375 -6.7058964 -5.68271 8.991115 -0.35683507 -2.587925 6.0284023 -10.883733 13.81682 -9.033248 -8.500836 -11.803993 12.3726425 1.7156752 11.923176 0.8654411 8.721752 -2.3796387 -2.8643708 0.5038321 8.340852 10.703223 -3.2606003 -20.82569 -9.320827 -1.3111901 5.570234 -0.9782068 -3.9900222 5.878592 -3.7582765 5.157429 -6.6544275 -8.262278 -5.776326 8.601407 4.7849965 -9.440918 7.61355 2.6181252 10.051062 2.163851 -17.562428 -1.8401352 5.585143 -5.8967686 -10.579875 1.0521805 -4.911008 -1.3775077 -2.4433799 5.2363 11.249399 16.804749 -6.9981856 0.57736427 -1.6971651 7.7709184 9.98262 17.450583 10.678545 -7.637988 -9.121369 7.8964095 9.4011 -9.255627 0.45505482 7.280923 3.0071607 10.96819 -13.347024 -3.2857995 -3.2656891 15.1256 3.1922712 18.954592 -13.431957 23.72665 -6.077546 1.6607239 -28.918686 -5.7995005 -7.9519324 13.816375 6.4711156	3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc is a linear amino trisaccharide that consists of three 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages. It is a carbohydrate acid derivative and an amino trisaccharide.
795700	-3.2965431 4.6870713 -0.988302 -4.6489263 1.1087555 -7.690114 -5.847187 1.7872376 -3.9516425 1.3825693 7.4639316 -5.754748 1.7928709 6.4410977 5.233169 -1.7407243 3.3951068 0.7854979 -10.3946905 7.3520203 -2.7883441 -3.372793 1.8395327 -7.813048 0.30992436 -2.2555223 1.0904895 7.5754385 -1.6652186 -3.990836 1.2003362 -3.1703973 3.4084482 4.623991 -0.4856662 6.269797 2.9739819 2.9509013 1.06156 1.3471696 -2.7105534 3.958111 -0.44327343 -4.626752 -0.52495027 -5.2910376 6.621306 -4.820978 -0.12446247 5.154056 7.989237 -0.064035416 3.352491 3.6606755 -0.85184723 -0.31758633 -2.7816682 -4.1976576 -4.982444 -0.9387192 -1.7755038 -1.3549871 -0.7982124 3.3540227 -1.5989096 0.78094304 0.82339233 0.53667873 -1.0757701 4.469995 0.9991435 1.7163259 -3.716515 2.4862218 -3.4512343 -1.1749318 -7.292276 6.1549454 6.3981237 8.969631 -1.1277106 -5.311861 -0.48466018 1.2605797 0.9155024 -3.8907697 -2.2336693 -3.807529 8.842963 -0.32498088 -2.4830322 -4.6031985 0.22083282 3.5864186 1.9870361 1.5869324 2.294083 -1.0947762 -5.3362985 -0.8607813 0.092376314 -4.4160047 -6.261043 -4.472316 3.313337 1.3210822 -0.67919105 -7.319993 1.7657803 1.358324 -3.0683239 -4.8455524 -6.131072 -0.39398938 6.111716 -3.4337745 3.9340932 2.6398866 -0.5531585 4.4602933 2.3402865 -1.4411438 -3.368662 -1.0169187 7.738921 -7.409275 6.90344 5.821935 -2.5372112 1.9349811 5.6866803 1.3910226 -9.859291 5.2469835 6.361239 3.7316947 -3.4162264 -5.5021286 3.863159 6.1507206 -2.451855 -2.0047567 -2.9879322 3.4127493 10.001469 -9.088824 -1.2651606 1.5091224 -5.846481 2.3071058 8.506358 -3.9057167 -11.501271 3.6680999 -1.7503607 1.838541 5.24747 -1.2374929 1.8440287 -8.487724 -5.913983 -1.5698681 -3.1142936 -1.9599867 7.7961984 -4.6246743 11.637998 6.4267325 -5.46353 -4.663615 0.3230416 0.22201377 6.861389 -0.28201863 4.0423923 -3.0338686 5.625051 3.3352504 -7.1404 -1.9988115 7.9369764 -1.7196963 -5.849272 -0.1840469 3.827738 -0.51626515 -7.5203342 3.3413317 -1.0874953 2.263878 4.737643 -2.423317 1.2742653 -2.7691133 -6.2932563 -1.5281453 4.208471 -1.8370152 0.7689896 -1.0708914 -0.2762859 -7.9575415 2.0075655 4.5493026 -0.6367575 -0.3260946 1.0159159 0.56666666 6.459387 4.4883733 -1.452302 5.149135 1.197911 -0.6451886 5.4294276 1.4767245 -4.6677814 3.549958 0.4797044 -1.7766492 3.8365943 -4.807089 -6.84168 -0.34129667 -7.4377055 0.5258762 7.1818447 -0.5489573 -0.68260473 -2.27345 2.1279693 9.213841 -1.8242751 -2.344201 -1.3754208 2.134948 -3.436802 -0.051205724 -0.6357349 -0.9163815 1.371266 -2.0220623 -2.7224061 -1.2557437 0.65824986 -3.241322 3.1301794 -0.43215925 -4.0880136 3.3527598 1.4310882 5.8419533 5.164144 -0.3523989 -5.960911 -0.81419605 3.0081437 -4.93416 2.4858932 -4.737517 -1.6647427 -5.353932 -4.677834 2.295843 -4.1636605 -1.1173642 -2.4507174 3.6751285 1.3029232 3.7325983 2.7239454 -2.8762422 3.0317512 9.014032 8.653442 -6.076135 3.094305 5.4494104 1.6181948 0.5031933 -9.431994 -5.874876 -6.046696 7.0599995 5.5136795 -2.996481 6.8065042 -0.5166441 4.3960423 -2.512967 4.0390387 0.110609755 6.420118 -4.1735563 1.77519 -5.1685085 1.3729908 -0.26523846 2.692784 6.0543456	N'-(2-hydroxybenzoyl)-2,6-dimethoxybenzohydrazide is a carbohydrazide. It has a role as an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It derives from a benzohydrazide.
5053	-1.2109705 4.6673846 -1.0256208 -4.435293 -2.562012 -5.787958 -6.674403 2.0660603 -1.7771746 4.7169895 5.4882016 -4.4526925 0.74715763 5.387582 3.3492315 -3.131595 6.8353095 -0.0974278 -9.062877 0.4828266 -2.0650969 -4.5011783 -2.2450244 -6.7391353 -2.4769206 -1.2189335 0.4886592 11.065559 -2.090093 -4.81289 -1.2161467 -0.33836007 2.076118 2.181647 3.2919757 2.9101205 2.2730522 2.6930335 -0.2657638 -0.7627337 -2.0501206 3.447156 4.8439507 -7.4778895 -3.33165 -4.352714 3.890282 -2.2275603 -0.115170084 4.6136904 8.132198 -2.2070177 5.1461315 4.206818 1.0407665 1.4573292 -2.5396006 -4.613234 -4.323892 -1.5106165 0.16741297 -2.708409 -1.8791858 7.310076 -2.0634816 2.8684375 1.544151 0.36048952 3.2812552 1.5827346 -0.87106264 4.2329054 -7.621896 1.2861309 -3.0481882 -2.3044794 -5.7139897 7.86764 4.161286 4.7620378 -0.6711301 -2.2979598 0.7821448 1.827482 0.35603657 -1.511116 2.072791 -1.7509347 8.630944 -2.801855 -1.3733145 -4.8227873 1.7402643 1.5892804 -0.49396086 -0.028791048 2.8178058 0.67085505 -3.679707 -2.2127197 2.0596988 -6.2875133 -5.344319 -3.069734 2.724279 3.5963595 0.2871563 -6.1443877 0.98398787 4.322276 -3.1301692 -0.8404354 -6.4549694 -3.332214 3.8143363 -5.7624025 1.556251 1.099301 2.681383 7.4244485 3.554636 -0.1995733 -2.0259175 -1.2962241 7.2286973 -11.887888 8.106245 5.769477 0.14559063 4.4072294 6.0585575 0.14381996 -7.7398224 6.2014666 8.666992 4.578715 -2.2369263 -1.5604085 7.2887774 7.1715617 -4.1354346 -0.286623 -1.0882436 5.48148 9.7791 -13.801582 -2.37908 3.1471322 -8.565532 1.1596423 4.644179 -4.398975 -11.008419 2.7805448 0.57515913 -0.099179566 4.7524815 4.611929 6.067266 -8.70873 -6.942576 1.3309752 -2.2240767 -5.9877863 0.5973193 -1.2960724 12.704725 5.4549994 -6.673732 -1.7506517 1.5851098 3.589909 5.6827497 1.516626 0.51742214 -6.1630316 5.0924397 2.989841 -5.7331715 -0.68874454 4.309068 0.3194253 -7.9946117 -2.5160463 3.8424158 0.9608738 -7.664786 3.8995738 0.03589621 0.08204012 6.6517444 1.0213478 1.8459291 -2.8997529 -0.3658452 -2.6044652 5.8554816 0.7665896 0.35681832 1.867864 -1.8416712 -4.908833 0.82350934 6.903217 -0.77098817 -0.044538334 2.559098 -1.3093748 4.8848076 3.08025 -3.153717 4.9542303 1.3466231 -4.5813313 4.552477 2.0084963 -2.508053 1.9067883 1.7506578 -0.12709215 3.1581948 -5.1382256 -7.810162 -0.21422839 -7.8928866 1.3321552 5.317809 -0.45173073 -0.4385655 -0.47637948 2.534416 8.957394 0.88881135 -4.481175 -2.1716866 1.6622627 0.21563877 -1.1558644 -2.6745927 -3.417718 0.57901955 -0.8824926 -4.481692 0.90213144 -1.5886207 -2.9190273 2.5560193 2.050599 -5.4325953 0.8445372 1.8376927 3.8588705 0.954804 -2.1312273 -2.2705667 1.4204841 4.5925684 -5.5694675 1.0414358 -5.037489 -2.5696197 -4.1649194 -5.026763 1.7659307 -5.3867173 -0.52036464 -1.7673366 2.6334865 1.2076702 1.5068431 0.3299855 -2.7356167 2.775013 9.22986 9.518703 -1.0934615 0.3949496 5.0152674 0.27252573 0.74062383 -10.709273 -2.8955638 -5.4330554 4.126612 3.320508 -1.7794896 1.0178027 -1.2323084 7.9415226 2.5390882 5.4356117 2.219708 8.722802 0.6161041 2.062716 -7.3853583 3.4303727 1.0979968 0.80526745 5.3161864	Resmethrin is a member of furans and a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a chrysanthemic acid.
53477592	-1.9602692 6.4409566 4.0008945 -0.14071852 0.14316453 -16.61405 0.8597914 -1.6678246 10.299863 3.1401422 -0.7047549 -4.9452977 -8.418601 8.48398 4.85052 -2.0769713 4.74017 -6.609154 -20.706299 10.250961 -4.2767034 -11.349175 -8.482731 -3.8071394 -8.641847 1.6942773 0.94245076 5.3825803 1.5177963 -4.365576 2.16687 -1.1084492 2.7584124 7.9947476 15.034095 -0.37224367 -4.435799 8.026286 1.6538749 -0.7330788 -9.545918 3.4498296 -2.0259814 0.7389966 -1.6917559 -0.3747692 -0.42380238 5.047863 -0.11168818 17.49119 5.5092034 -3.184317 7.7469583 0.18893003 11.725354 0.77648157 -3.418501 7.125422 -3.4998665 -2.0581956 2.7441585 -6.5469255 0.07218358 5.2722445 -4.2699914 -1.6409107 2.6226692 3.8347158 -0.96613854 -6.761817 -0.029848263 4.1303706 -6.681404 4.0142913 0.96257526 -5.451479 -13.182953 10.391565 -1.8979487 2.2919476 -6.378584 -5.9724813 -4.1551256 2.0153813 4.034774 -1.4026159 7.62281 1.312968 6.4328003 -3.21475 -0.8372589 -0.46081823 0.05160801 1.6668609 -0.23726486 -4.0502005 6.68853 3.8102026 0.6813411 -3.3718886 7.3759947 -0.8391516 -11.099335 -0.32803506 7.653864 4.5937967 0.2705517 0.92724353 1.3679482 3.1276095 -5.5802746 4.8566008 3.9290352 -2.4932768 12.49285 -7.9242983 -3.575378 3.777025 8.596539 5.729129 8.290529 2.7777297 -10.079425 -2.536773 4.437412 -16.495626 12.411232 5.681397 -10.905825 6.7320266 -0.3344863 3.04388 -9.241748 12.663335 17.761568 4.2551713 5.4160595 -1.9882903 11.834527 11.441337 -7.797219 0.52820194 2.9932206 2.3027186 18.278856 -5.6929374 -7.151199 12.871953 -10.677438 2.634025 8.065108 3.2829492 -8.20383 3.1959703 -0.7598456 6.0570555 14.661232 8.093371 15.826253 -3.9270535 -14.769809 1.1964221 -6.1907663 -0.6589517 5.2157946 -2.2862713 23.916445 6.1968837 -8.310116 0.06624912 7.0838966 9.548305 6.622273 -2.2163148 -2.5880544 1.0733274 9.840149 9.782023 -2.1036322 -0.8998791 -9.036988 2.022475 -7.913501 -0.29749215 1.4042108 -3.9921145 3.2275355 -6.721379 2.4974437 -0.89647186 4.8987684 4.2358537 1.699158 5.5020742 0.6829193 6.5693192 1.4404085 0.11812052 1.826557 1.850331 1.6129916 -0.39065522 4.90269 11.189476 4.743824 -0.82879853 -2.7640529 1.0644559 0.05492962 7.44063 1.6013975 -1.8767328 -7.191843 -3.9274132 -4.841355 6.243688 -1.6763078 1.606304 4.231098 -5.8305893 -1.9034162 -2.5760412 0.4930693 7.967847 -2.8236513 -8.515617 -7.795403 1.8688262 4.568214 2.8622882 1.052667 2.3209867 2.7123573 1.8290668 -2.1375723 0.90056664 9.442099 -0.40776154 -11.310316 -5.02692 -3.7361088 -2.0683005 -1.1143538 -1.1941456 7.04162 2.5815241 0.94689465 -5.6086006 -1.6829042 -2.0663416 2.3433964 2.473614 -5.3087997 4.2742844 6.617949 7.6103425 -0.50817585 -12.229526 -5.7467804 3.1899292 -7.0666757 -4.7267685 2.0619762 -0.017003566 1.7209611 -3.7763886 5.9641175 3.5065496 7.0679607 -1.0110254 0.8460357 0.1627909 0.39995068 0.44135845 12.91491 11.820295 -0.32173073 -5.427513 5.809202 4.9920707 0.57342017 -2.8342798 0.31766802 0.28399536 8.272459 -7.2373953 -4.725196 -3.7161632 9.900094 2.8751607 2.7945762 -4.1757917 14.7767105 -1.5183576 3.6230106 -11.356094 -2.0201852 -3.2986877 6.534159 3.9892254	Alpha-D-Gal-(1->4)-alpha-D-Gal-OMe is a methyl glycoside that consists of methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 4-position. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-galactose.
91845789	-3.0156386 5.6804214 3.5641901 -0.6514531 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491925 -9.85235 -4.6197805 -7.0799866 1.8131325 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.540404 -1.3663774 1.1469702 -2.9379935 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.360733 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.485527 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575234 -0.31283566 3.6748881 -1.4741966 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363133 7.9330134 3.0964508 -1.5401484 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112284 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.599884 4.240383 19.136164 -6.9346957 -6.9823737 14.022782 -11.135212 1.7245347 7.4723024 3.354646 -8.94769 3.8204677 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.11566678 6.7783012 2.022514 -1.7408845 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.9268894 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.262736 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139659 3.34362 3.1219788 -5.7398686 5.0520372 5.6644063 6.941477 0.3446012 -12.434986 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347847 0.9374967 0.6401539 1.1638668 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.8830566 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.9872847 -4.9175014 -3.110266 10.607903 3.3706925 4.9934726 -5.549119 15.249858 -1.4909295 3.4862492 -13.641368 -1.9073099 -2.919517 7.5373664 3.6764088	D-Galp-(1->4)-D-GlcpNAc is an amino disaccharide consisting of a D-galactopyranose residue and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by a (1->4) glycosidic bond. The configuration of the anomeric centre of each residue is not stated. It is a partially-defined glycan, an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-D-glucosamine.
45266847	6.8074665 6.267732 1.048695 -1.600025 -1.7529691 -2.1628616 -8.957896 2.768331 -5.6603174 8.480411 4.010533 -1.5587873 0.7456642 7.023814 2.2054842 1.2793009 8.759165 1.9537137 -4.3358474 4.141246 -5.624098 0.28720883 -6.0278435 -5.935151 -3.0864508 0.3375946 -0.2662332 10.714848 -2.1273162 -2.9764304 -0.1747769 0.6126554 1.4474195 4.3152914 5.561895 -2.4563751 4.5139675 3.8875089 -1.8283379 -1.8582281 -6.13034 -0.5133749 9.5984 -0.9514239 -1.9913071 -2.4609473 5.834908 -3.9728343 -2.52102 1.9484354 7.043469 -2.5170689 5.2889175 -2.438702 -0.44147414 2.8757634 -1.8778812 0.29353797 -4.682324 -0.21953504 4.741648 -4.2683024 -2.1374707 8.763277 1.479028 1.5417438 -3.316901 -0.1868165 2.121648 -1.0062238 -2.7581272 4.5987563 -3.320009 1.2554836 1.7999452 -1.6325668 -0.6428933 9.4108 3.736306 3.9597034 -1.5776985 -0.6328607 1.7923288 5.046082 -0.6052691 -7.0476065 4.901216 -4.280766 12.3804655 -1.9592412 2.8858187 -5.280028 -1.2768171 2.1216416 -2.550142 4.5099225 -3.6426737 -1.0295107 -4.3838487 -0.3469998 -0.44403955 -3.6804316 -6.4983315 -1.6634766 4.1295843 3.9686902 -2.6789675 -2.9677699 -0.73337007 5.730658 -3.7056139 -2.4708986 0.4982024 -0.72514355 7.6114407 -5.054104 0.036577135 0.34851477 5.1342697 4.9367275 1.0384861 0.45116788 -5.4362855 -0.96695024 7.264448 -9.964346 8.2961855 3.5252786 1.7194822 6.011992 4.3731375 2.0457523 -9.47563 5.0000143 6.6107674 3.027267 2.015198 -0.14520434 -0.35302535 3.5275373 -3.116328 1.9153978 3.9295838 4.58222 5.968216 -3.9128287 -3.8835237 6.0093384 -5.664701 4.64227 2.7352529 -4.4708815 -7.78482 1.4321002 -1.6094226 -0.9860736 2.4875832 2.4065053 4.444574 -3.0277996 -2.0155494 -0.17581707 -8.214088 -4.3867264 -2.8978856 -2.6422443 9.840692 5.7739387 -3.1652064 -3.1504803 -2.2496574 1.3063762 3.3499773 -0.2121172 1.7639971 -2.7741425 0.31222194 2.4093986 -6.552836 1.2403846 4.8912597 1.8934717 -4.1928434 -0.7105891 5.3051405 -0.7749278 -3.559912 0.5532818 -2.471092 2.0103545 7.923393 3.0505693 1.3818212 -2.618494 -3.606518 1.1472818 3.232016 -1.3556039 0.4649679 4.6454377 4.900867 -5.80662 4.0296936 4.5054803 3.25337 3.3949702 1.431292 -2.0067565 2.0729208 6.952972 -0.26406318 2.875711 -0.26910672 -0.21183127 3.9114041 1.3312565 -1.8877937 -3.0418284 -0.2935707 -2.3487637 6.3746834 -8.440705 -3.4987922 -4.828881 -5.9668045 -5.2217665 -1.4023256 -2.128837 2.3872511 1.2567127 0.55772364 3.2546177 5.6379356 0.7928627 -0.05189549 3.4198318 1.4193363 1.8481444 -1.8123215 -4.0993953 -1.6603105 -5.738146 -4.8322096 0.86272526 -5.361402 -1.413911 2.1827056 0.7018653 -7.8556647 -1.2227243 3.243126 7.122116 6.5030274 0.5969404 -0.70027876 3.380955 4.300922 -8.482225 -0.92240715 -3.8270018 -5.878821 3.6249573 -5.8798337 -0.9225302 -6.16163 -4.713105 -1.9762683 -3.9106996 5.0875154 6.7920327 0.75721335 -2.3452334 -0.9033234 5.6229124 11.284936 -5.7723117 -2.4784236 0.22426076 -4.7047033 -3.980408 -8.018825 -7.633477 -8.108078 2.4033532 2.4643133 -5.766356 -0.6831534 -4.932857 3.7774024 2.9670465 1.0730646 1.5452824 9.524345 -1.1924286 0.5395204 -7.8921614 2.237018 -0.3744192 -0.90124094 3.4914916	Biperiden hydrochloride is the hydrochloride salt of biperiden. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has a role as a muscarinic antagonist, a parasympatholytic and an antiparkinson drug. It is a hydrochloride, a member of piperidines and a tertiary alcohol. It contains a biperiden.
123631	-0.13392231 8.197823 -3.0989027 -5.1160307 4.7735467 -5.9539022 -15.085546 4.568421 -3.754315 2.9787338 10.392565 -10.105329 -3.7796426 13.158591 4.479898 -1.2285938 6.08401 1.9242309 -13.694246 8.329121 -9.688474 -1.426712 -4.919343 -10.129025 -2.7653966 0.9473546 -0.9772292 12.641019 -2.0009646 -3.9124246 2.9194064 -0.25917453 5.2494116 8.175386 2.3895555 4.7760673 4.4433208 8.017127 -0.4488793 -5.7338123 -5.621536 -0.28057832 1.7214613 -5.548818 -1.2851526 -5.7486935 9.707801 -9.623828 1.5665317 4.9182463 7.3359976 -0.5007995 7.442771 3.290906 -2.1494174 0.56724185 -3.0962696 -3.3982089 -7.4300284 -3.6649816 1.2535182 -1.4731379 -2.0345151 6.4436464 -0.007919207 -0.88993937 0.77187157 -0.06726399 0.92779684 4.538279 0.27359378 -0.18174678 -1.4705268 0.3632956 -3.8237255 0.49466956 -2.6825054 14.310893 12.162214 9.322895 -0.89856535 -6.7089915 1.0995735 2.3643703 0.95257413 -3.6242964 0.105339244 -1.5627272 16.800968 -5.5470243 -5.2247233 -8.276621 -0.2634743 -1.1386106 -0.23981535 3.8985913 -1.7404174 -1.8699497 -5.7420588 4.5132 -0.12692803 -6.857829 -8.505234 -4.0914893 2.821727 4.012795 1.6258904 -5.347424 2.0312924 6.878228 -6.660424 -1.6223502 -5.6658134 -2.665292 11.694267 -7.646059 0.28952488 3.9375007 3.2637048 9.651369 7.025981 -3.6453934 -9.926658 0.5560508 10.900631 -10.512171 13.821869 8.037894 -2.1308925 4.429054 6.213701 -1.4748324 -14.2458725 8.545132 13.38017 5.3108563 -0.6286183 -5.1461124 5.147086 7.970324 -2.643819 -1.6920528 2.216767 6.6079144 9.0068 -10.575512 -5.8534393 8.051494 -11.1883955 1.752903 9.335068 -3.4664218 -10.006222 2.2100034 -3.0056238 0.31260338 7.466179 2.8004491 5.050421 -8.232845 -3.710897 -3.1985674 -10.767384 -4.2759657 6.730817 -8.027471 13.661154 6.1351213 -3.093926 -1.8282781 -0.96441245 -3.6315825 10.611411 -6.4642015 6.220465 -4.5257096 3.1148753 -0.43829322 -7.602081 0.47424105 7.992256 1.5507318 -3.93564 -2.6873016 9.713643 1.2903823 -5.96687 4.4025955 -0.90536964 2.2935107 13.097135 -3.396627 -1.3352001 -2.6875842 -6.493423 -3.2621038 -0.8577301 -3.5125372 0.2246558 -0.6525859 5.6676598 -6.7343884 3.559876 3.8199363 0.66196626 3.9161654 -2.088798 -2.9497783 5.531919 4.663062 -4.4087563 7.5591316 4.366336 3.000109 8.748532 2.57121 -1.2284297 1.2706826 -6.507509 -0.76585644 8.418569 -13.536083 -10.85796 -5.94151 -8.984952 -1.9174299 7.9277325 -6.8253965 2.6503189 -3.946162 -1.0825452 9.576567 2.8197968 -4.3411775 -1.1348659 4.3745003 0.3768889 4.1705513 0.85229796 0.31891173 3.8608282 -10.3637495 -6.249805 1.3617952 -0.4021417 -1.2544007 7.400281 0.8732481 -7.8620095 1.6374762 5.6299834 6.4491615 13.834698 -1.63019 -9.115731 -0.33143535 4.8713036 -9.167302 0.8006484 -11.333997 -3.3611653 -3.724137 -5.494701 8.305299 -8.148476 -1.7954807 -6.380944 0.15265712 1.6445541 6.3616743 1.4795735 -2.607183 2.8259997 7.5368423 18.954773 -7.3848925 1.2310281 2.733073 -2.2726717 -1.068453 -11.922618 -7.4693627 -6.8612766 7.0182185 6.1925316 -4.2706347 3.9553285 -4.420502 4.7594066 -4.007943 2.807403 1.7396405 10.54362 -5.7128596 5.4873085 -8.224907 0.3254621 2.9534156 -0.9260302 6.100001	Gefitinib is a member of the class of quinazolines that is quinazoline which is substituted by a (3-chloro-4-fluorophenyl)nitrilo group, 3-(morpholin-4-yl)propoxy group and a methoxy group at positions 4,6 and 7, respectively. An EGFR kinase inhibitor used for the treatment of non-small cell lung cancer. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is an aromatic ether, a member of monochlorobenzenes, a member of monofluorobenzenes, a secondary amino compound, a tertiary amino compound, a member of quinazolines and a member of morpholines.
91846602	-3.8187478 8.295057 4.2512574 -0.38312504 0.8269479 -24.197828 2.9351041 -1.4212763 14.823242 5.0369105 -1.1497688 -5.972729 -11.764389 8.537252 6.058118 -1.9715062 6.8014216 -10.673303 -29.425613 13.175447 -7.065012 -19.716356 -13.117378 -5.754179 -11.202583 3.297437 2.770181 7.1485343 2.5049841 -8.09 2.8233073 -1.8755413 3.802599 10.838785 20.864878 0.5191343 -5.8710766 11.9901905 2.7736602 0.37755752 -13.53774 5.0877733 -2.1642623 1.2371174 -3.8769574 -0.39285573 -0.90291625 7.5500813 -0.9224698 25.531689 8.642268 -3.5277796 12.154088 0.74689853 19.2293 0.9486218 -4.8835673 12.087253 -4.0049386 -1.8437098 5.6546483 -8.76119 1.5536236 6.667877 -7.7323337 0.28069463 5.4534345 5.55886 -1.2643234 -9.813689 1.3054224 5.453552 -13.282309 5.519012 0.5354035 -7.7696595 -20.647429 13.446689 -1.0003264 3.2122502 -12.325405 -8.975156 -6.3733006 3.8177423 6.423634 -3.0580099 10.859014 2.372997 9.268011 -4.330876 -2.2573762 -0.55818194 -0.19596353 4.5265403 -2.2861133 -4.885938 10.906323 3.6725028 0.7934609 -4.8887043 11.549288 -1.6235402 -16.390728 -0.56801546 12.02642 4.9948955 -1.5288576 1.6016223 1.8437338 5.9109573 -9.455179 7.170814 4.5159283 -2.5267174 17.426453 -11.837759 -4.411988 6.658786 12.5688925 9.040214 10.940575 3.56181 -13.177682 -5.0038123 7.438101 -23.538208 19.855001 9.695708 -15.767767 10.260291 -0.30744684 5.540805 -15.306642 19.461014 25.957407 5.1817417 6.243608 -4.0924025 18.788906 16.803213 -9.036848 -0.13417175 3.9763153 4.708215 25.960041 -8.441298 -9.7426605 19.184586 -15.501769 2.1752934 10.727641 4.6676226 -11.907451 5.342842 -0.24332008 6.4421787 21.904453 11.02176 23.390558 -6.3476396 -22.02003 2.0732777 -10.071975 -0.9378041 6.8409867 -3.0462186 33.4116 9.869027 -12.985494 -0.29422587 10.314419 14.171696 9.389049 -1.9706061 -3.6115987 1.0522358 15.269134 15.149678 -3.8229802 -1.7290013 -13.05036 2.2667022 -12.540939 0.1326235 1.2655077 -4.8247833 3.1805887 -9.543152 3.4948862 -1.5138757 8.560813 6.5485334 3.5234237 7.573871 1.8829376 8.391507 2.1104815 1.5767586 2.7903216 2.3718386 0.59936416 -1.8580034 6.527368 15.967037 5.8299546 -0.9783534 -2.7308547 0.6947665 -0.3412425 9.068897 3.000279 -3.0328908 -9.121655 -4.4105525 -6.4329534 10.468359 -2.3813477 0.64024407 5.540316 -7.454282 -2.3666122 -1.2559597 -0.9980847 11.288016 -4.779815 -11.639652 -11.798766 3.2493627 5.592982 5.0233808 0.46444494 2.756311 3.1521177 2.1127942 -3.4520657 1.4618927 12.878439 -0.8168172 -16.295738 -7.8068256 -4.56257 -2.0587997 -1.9419706 -2.3985941 10.535962 2.9408004 2.25236 -8.688727 -2.908945 -3.556686 4.372097 4.3422465 -7.6957965 8.112826 7.9271474 10.87667 0.36444515 -17.376534 -7.8028784 5.138757 -9.192093 -6.4274178 2.303607 -1.1595935 2.1398842 -4.1595807 8.784911 5.9943085 11.686258 -1.9005765 0.9168431 0.22841701 1.6030804 1.0590863 17.588741 16.788282 -1.9762695 -7.8752193 8.769471 8.039696 0.033939242 -3.7578187 3.0816844 0.6652471 11.29137 -10.560386 -7.191169 -5.507418 14.545601 4.5320983 5.4418435 -7.897515 21.266388 -2.356722 4.5204225 -18.028515 -2.9680681 -4.823183 9.405006 4.829927	Alpha-L-Fucp-(1->6)-[beta-D-Galp-(1->4)]-2-beta-D-GlcpNAc is an aminotrisaccharide that is N-acetyllactosamine in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucopyranosyl derivative. It is a member of acetamides and an amino trisaccharide. It derives from a N-acetyllactosamine.
56945145	4.8983045 13.568871 -8.670354 -5.1618257 1.9043127 -5.5076065 -18.171492 2.2663796 -5.991676 7.020552 8.911604 -8.150037 -3.942863 19.177956 -3.0463731 -3.0465899 12.753468 -0.85700315 -12.95238 11.075412 -12.730346 0.5568285 -3.7492623 -10.677878 -8.316284 -0.36341602 2.4338427 11.309409 0.83273786 -1.2429504 -1.0183696 8.141832 5.6168246 12.770502 1.9383471 2.320384 13.122625 2.9908593 -4.144771 -6.1929245 -6.6244726 1.107625 4.252795 -2.7296128 -7.1135497 -5.2803884 12.086301 -12.728974 1.3876803 -1.0787871 8.164061 4.9214544 7.8574214 2.0546603 -3.7215247 6.4123197 0.17030463 -8.358355 -8.691463 -4.2391095 6.7189646 -3.517576 -0.808084 6.4399877 -2.9700134 -0.46917295 0.90135837 2.3586845 1.8587873 5.1623693 -2.023955 5.895011 -4.267176 -3.0940454 -4.533651 -4.6240335 -2.4463425 10.969305 17.41243 5.5039043 4.786217 -7.6288095 1.2619423 3.231803 3.1050675 -6.412063 3.2204218 0.7092861 18.444918 -7.4696474 -12.44131 -14.635644 0.30268177 0.0015642941 -3.9334438 5.6566844 0.81675327 -2.4700785 -6.2643967 6.6318974 4.3314915 -13.310794 -7.5685096 -4.1374373 2.6648405 7.121881 -1.3703144 1.4395308 -2.6934679 8.154955 -5.5771465 -1.0076663 -2.7842987 -5.876829 6.6705728 -12.527919 -2.9484315 3.4903681 3.2762547 9.604544 8.903232 -8.442524 -9.65387 -0.57486725 8.265325 -10.780108 18.567648 8.660421 -1.147464 9.174093 9.213753 -2.9571848 -20.922869 8.578806 18.979893 5.5716133 2.969178 -3.7177644 3.6666794 8.923396 -4.563509 0.61479914 3.635202 11.492132 10.631892 -13.536677 -9.144858 11.966773 -14.077309 5.1239424 6.434219 -8.444079 -9.522905 5.7225747 -4.286364 -6.7340417 8.750995 8.356462 2.1807866 -11.712814 -2.9410238 -3.4999607 -11.846275 -2.6858878 -3.6430821 -10.593673 19.52471 1.429953 -0.7592034 -4.2485843 -6.4829583 -7.3267417 17.703821 -2.4927921 9.243354 -8.25677 6.4224057 2.5677662 -3.8046846 7.98341 13.904238 3.0180037 -3.4429624 -5.2574515 12.842059 -0.92937446 -9.034119 4.0730352 3.4602685 3.7309906 20.5963 -0.9167045 0.3577657 -10.088065 -4.8605447 -4.026665 1.6142577 -4.9753404 -1.9239181 5.4351163 9.424637 -6.101164 1.8331157 4.456576 0.1501525 7.4654794 -3.3855302 -5.18277 9.945292 6.3706684 -0.9773379 10.302757 5.649007 8.889337 13.824424 7.952779 -1.2793336 2.380899 -12.743036 -1.5836153 10.77524 -17.015188 -10.84712 -9.5022745 -10.659049 -3.911743 6.30569 -7.4422636 3.6420639 -2.8024921 3.4092553 12.91764 6.418996 -6.5715275 0.6854987 7.068258 -3.3732386 7.170707 5.991473 -2.4449806 3.2147055 -11.258421 -10.790077 7.5364866 -3.1917295 -2.1891603 9.4605665 7.550362 -9.464891 -0.6798893 8.134446 12.328824 13.702922 -0.4963522 -12.213114 4.4931483 8.902903 -10.436623 3.560594 -12.33005 -5.6009426 -1.3547487 -9.540828 6.6094255 -12.887507 -4.02065 -2.6606736 0.688815 3.0484183 6.440415 1.9895716 0.77711487 6.8825164 8.930883 21.837347 -11.012714 1.4196494 1.1273694 -6.9772906 -4.4762707 -15.151971 -3.4797332 -9.099727 8.556999 2.9886255 -5.3923097 -1.7869711 -7.7859626 2.9777536 -1.3102595 4.137294 -0.11139252 15.247856 -4.908504 3.9410062 -16.830292 2.1012864 10.155056 0.9976039 7.001964	1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone is an N-acylpiperidine that is N-acetyl 4-(1,3-thiazol-2-yl)piperidine in which the thiazole ring is substituted at position 4 by a 5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl group and in which one of the hydrogens of the acetyl group is replaced by a 5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl group. It is a N-acylpiperidine, a member of 1,3-thiazoles, a member of pyrazoles, an organofluorine compound, an isoxazoline and a tertiary carboxamide.
70678700	-0.875319 6.7845483 -6.068001 -0.43685976 -4.9355264 -9.408732 -5.5487604 -0.310102 4.219523 4.958417 5.40259 -8.117201 -2.1183884 16.997414 5.9797273 1.6905853 9.537025 -0.8767407 -18.567154 7.5335336 -5.225569 -11.981794 -5.2272935 -3.634689 -5.896954 1.2829926 -0.58356225 13.906343 -0.9795659 -5.742438 2.4432836 -3.768039 2.5493896 9.942183 11.363122 1.3514131 -1.4327745 4.9338264 -3.6722727 -3.373249 -3.962602 5.159537 2.701742 -6.7864833 1.4567645 -7.730773 3.3798869 -1.8740363 3.2397456 10.4925585 7.737257 -6.015504 7.2149153 2.1851764 4.681546 3.0573108 -6.891829 1.7082931 -3.9668398 0.16310233 0.13762231 -2.0364625 -4.213861 8.668337 -2.1260347 -3.2475445 4.68623 9.567895 1.8347701 -3.6380346 0.18669087 2.1686268 -8.539524 -0.37338787 2.0869617 -7.9870987 -13.608964 15.0433855 10.257318 9.663098 -3.1433818 -3.5442176 1.7581029 6.522937 2.16561 -4.414926 3.5299795 -6.1494417 13.955691 -7.694011 -2.6361382 -0.7555839 0.08010091 0.7610803 -5.371488 3.8699846 3.2875404 3.522043 -0.7975215 -3.8055758 3.747391 -12.19091 -12.783315 0.017857775 10.769109 4.4531527 -0.7776583 -8.157459 -1.3646109 4.6476736 -6.8609743 0.58376515 -1.9450403 -3.9425995 11.577556 -7.085467 0.067282826 -0.94674474 7.330492 8.170411 5.665188 0.8343496 -6.4393067 -4.19471 10.637156 -17.074207 15.061919 3.8642876 -6.6442776 8.443851 4.223944 -1.0067233 -14.256254 6.0681324 17.685524 5.366324 4.9751945 0.049162906 7.689099 15.436294 -4.695224 -2.579979 -3.9701357 4.4621787 11.0241785 -5.941892 -5.0986915 8.550828 -11.453832 -0.18983905 3.3359423 0.40865624 -19.331177 4.2259355 -0.52400035 -2.036073 12.046863 4.447941 6.0710278 -10.787589 -8.720634 3.832247 -6.8875237 -2.1600518 4.2645197 -2.319397 16.25352 9.369912 -9.417741 -6.906428 0.6544924 8.507674 6.2426167 -1.2411318 -2.987345 -3.7780094 3.699518 8.525346 -0.11796135 5.5391917 -2.7434914 1.5071645 -10.931848 -5.996065 2.7800283 -7.6144605 -6.9461727 2.6395493 3.3221395 1.3139997 5.913304 5.3758893 1.9529412 1.3955827 -1.7688056 0.90820146 5.050765 -4.4812117 0.9077082 3.4426837 3.231719 -6.762862 3.9363759 10.765277 1.9316622 2.0203793 -0.6749349 -5.6578074 3.457105 4.5321946 1.4643224 4.0286994 0.44770795 -5.3634725 1.5044676 4.184138 2.6541035 0.2782678 -3.1407359 -3.6175394 3.2162592 -9.961681 -2.9283288 1.5300611 -7.4945145 -7.575111 -0.29236338 -3.9303236 2.1460936 -2.6536024 4.6543245 7.2400374 7.922309 -3.483008 -1.2021604 0.6089798 2.0081942 -0.38007727 -3.61323 -7.6174994 -3.3072336 -6.697101 -6.11981 0.9608684 0.62250006 -1.9658995 4.090433 0.016671335 -2.608988 -4.809226 6.2685647 7.2406754 -2.7430122 5.6294146 0.034122862 4.052771 6.100907 -9.034271 -1.420476 -1.9293251 -5.318536 -3.956036 -8.598149 -0.6839761 -9.634843 0.13417824 2.834458 0.6957124 4.9949813 4.59545 2.4518309 -6.416607 -0.30665475 6.938696 7.6502457 -2.441607 3.65917 4.364187 2.2587428 -2.5566986 -13.761987 -5.3820567 -3.4957037 8.79198 6.5113993 -8.994948 -5.6710677 -1.4518836 11.373085 3.215592 -1.7344147 -2.8112357 14.155179 -2.09716 1.0035249 -11.316415 3.8764615 -5.2645965 -0.90399724 7.0408473	Ansaetherone is an eleven-membered macrocyclic lactam that consists of (2S,3E,5Z,14S,15R)-5-ethylidene-11,14-dihydroxy-3,7,15-trimethyl-2,5-dihydro-2,13-ethano-1,9-benzoxazacycloundecine-6,8-dione in which the 14-hydroxy group is substituted by a (2R,5R,6R)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl moiety. It is a radical scavenger isolated from Streptomyces. It has a role as a metabolite and a radical scavenger. It is a member of phenols, a glycoside, a lactam, a macrocycle and a monosaccharide derivative.
136181832	-1.1041774 7.276043 2.8620973 -2.6825824 2.7870967 -13.98729 -3.6826346 5.876288 4.737522 4.035076 4.8464656 -10.550407 -2.5479846 7.5833755 2.061606 -2.866975 -0.8284341 -1.648071 -15.1287565 5.8037205 -10.212546 -7.9035635 -12.231465 -7.926281 -5.035143 4.358589 0.12755452 6.0506945 -0.31660622 -7.966274 0.3684711 -2.866474 2.728229 4.965571 10.668746 0.867101 -0.9836541 6.8191214 3.072491 2.010283 -5.1963954 -3.7400818 -0.39733726 0.9100074 -6.790386 0.08070656 2.3260276 2.8230765 -1.3788077 6.9150934 9.746934 -2.372615 6.2976084 5.3533287 7.9221973 -4.175993 1.0042517 -2.0835984 -4.1603003 -1.8534298 -1.4367332 -4.6550245 3.016321 4.017703 -5.98844 1.6982672 0.9738633 2.6065295 -0.62817186 -0.41242474 0.32821116 2.0524752 -5.7872787 -0.70990795 -3.7032733 0.022263534 -7.941774 4.751109 0.64099586 4.588756 -4.319378 -4.7805977 1.4321437 5.819926 0.8362016 -1.7400843 6.3634987 4.2950053 2.61469 -3.3770392 -2.3764987 0.1801542 0.914824 0.27427584 -4.2349396 -1.2565165 1.8305166 0.10931428 -2.8745775 -1.5652772 0.10667862 2.0871582 -7.9310303 -0.11763061 4.4407606 -2.0225987 3.7834196 -0.12332757 -0.15397373 7.3098383 -3.9865124 -2.0764914 -2.5717874 -1.4289423 8.077747 -4.8949766 1.531228 1.1788434 11.410879 7.120834 8.681566 -0.40877795 -12.036713 -2.2840927 5.8166428 -9.323847 15.201535 6.240466 -1.9640119 5.276739 5.734375 1.4916648 -8.704965 8.880863 14.074121 3.368783 3.5211456 -2.607587 12.394524 9.385332 0.2768351 -2.0030594 5.850119 9.892647 13.899068 -4.58562 -2.453275 11.143848 -9.88288 1.0780447 6.353061 2.7508888 -14.205237 -0.5461738 -1.1138064 0.022290733 10.634379 5.3975863 8.849503 -5.331689 -7.6922226 1.8350056 -8.5895405 -6.1725545 3.2694113 -10.203792 16.100367 5.438635 -5.7071576 0.3369009 0.06772289 0.6186738 6.8103766 -5.095655 3.5357933 -2.6532109 6.611827 2.2936478 0.64659715 -1.4375252 1.911662 0.24276932 -2.374074 -2.7604086 6.8045335 -3.727381 -3.4523356 -2.2342255 1.1894321 -1.2426673 11.688854 4.1507196 -1.2746645 -1.6919048 -6.929268 3.593982 -2.5761137 -1.9894859 1.0946312 -1.4741344 -0.64596814 -4.864924 4.0601463 7.758454 0.49160194 1.822546 3.327154 -4.4778175 5.2153635 5.699805 1.6277945 2.4879737 -0.49619144 3.9104369 2.1084745 6.6019382 -1.4800086 2.4951718 1.2233849 -3.0022686 0.14759442 -7.174389 -4.36217 1.5498832 -9.600377 -5.8530135 -2.5493414 -4.6859035 0.7121482 -1.3418291 -1.9702014 5.046337 -1.3042488 -1.1854876 0.6566825 -0.1320759 7.987276 0.3445164 -0.16816467 -0.88492054 2.7708209 -5.574954 -5.878915 -2.2196674 4.573604 -2.1162944 2.0373688 -2.2895896 -5.338977 -1.2409203 8.103479 5.003427 1.2677445 2.5081973 -0.61278003 5.067508 3.0283103 -14.409515 -2.3974845 -2.1361623 -1.9434668 -4.430923 -1.6975325 1.9010012 -0.20251 -0.016322702 4.842958 2.1876662 6.201017 0.17436087 -0.10585172 2.3502665 5.5420885 4.859793 13.080276 1.7480063 4.542347 -3.1497169 -1.7491983 -1.9291972 -0.35018378 -4.7050805 -3.3314173 0.033288103 6.8570433 -4.8148956 -2.7573323 -3.4827528 5.8063917 -1.6388377 7.7439837 1.6498313 8.798008 -4.4941864 1.4893066 -7.3721185 -0.88983476 -0.6013724 3.1366324 2.2530332	S-inosyl-L-homocysteine zwitterion is zwitterionic form of S-inosyl-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a S-inosyl-L-homocysteine.
9846431	16.190588 10.496736 -1.521782 -3.8922966 -4.2111382 0.22408584 -13.112113 2.4582474 -5.670342 7.0138636 7.4434433 -6.194958 -5.5032015 12.879908 -4.224796 3.5856838 14.563196 0.5117395 -3.430187 9.163105 -7.4745107 2.8283787 -18.656897 -3.0280638 -9.510632 1.4179673 1.6353211 19.177155 -0.20318286 -1.4580548 6.728995 5.07447 -1.3985101 7.224536 15.859239 -8.706819 2.9017484 1.5464809 -2.0179787 -4.560593 -13.492569 1.4471304 15.862118 4.861555 0.1266394 -0.7789265 5.2685504 -6.7990465 -6.960475 2.1090653 8.668333 -2.0350366 -1.3494674 -5.029207 -0.5135664 8.183673 1.037554 7.5045533 -5.869028 0.13275081 11.515496 -9.812938 -4.3662977 12.4072695 0.37309623 1.3046929 -1.4323846 4.26914 6.088062 -6.8736815 -5.4449663 3.3201303 0.5501377 -2.7577822 5.022836 -4.7815804 1.3230963 19.94916 4.8981366 6.066904 -12.194703 -6.865246 -0.16155213 12.843723 9.723073 -14.308177 6.061564 -7.571675 20.8425 -11.543072 3.5852332 -5.57802 -5.9469724 4.030342 -9.291793 10.806633 -9.72624 -3.3880122 -5.832189 0.9839574 1.4586322 -12.209071 -13.636498 -1.0304536 10.489698 5.5483127 -9.168747 -6.0985737 -9.359599 10.364164 -3.2324462 0.6639901 9.090919 3.8923092 15.361739 -10.148066 -4.3761997 -0.91787654 13.865631 8.031657 -1.6460229 3.0092943 -6.8563604 -0.4644737 9.480083 -14.484009 13.8490925 5.1554384 -0.015026271 10.675919 2.7912412 5.518492 -20.166311 13.750454 14.598272 2.2747881 10.179749 3.8327248 3.8969646 8.222994 1.0380011 -1.9163079 6.0733724 8.087661 1.4887285 0.969728 -9.095952 18.049622 -2.0290651 5.0861278 -4.7292004 2.3427124 -3.1295948 -0.06680517 0.59801215 -2.7775507 4.46026 5.021126 8.223756 -3.8130429 -10.650821 -3.8211598 -16.4775 -6.7152925 -12.627403 -11.481188 16.72383 6.150325 -0.8812557 -6.195596 -9.842851 -2.025581 5.199656 -4.8882117 -3.9846826 1.8035115 -6.7788982 7.228143 -5.633096 5.5850573 2.3991888 4.246073 -6.7728767 4.232444 7.39366 -3.7484405 6.5342717 -4.909762 -2.7999592 5.0555744 10.067377 4.5671906 10.251755 -4.9517407 -5.9290557 6.3573246 0.83397156 -3.4677594 2.9099233 8.352286 12.191658 1.3776848 3.7757993 9.253173 9.945133 9.542176 3.9599535 -1.2505971 -4.8825464 13.79677 5.7456536 -7.8451824 -5.8016887 -0.3533553 6.278021 2.3995566 4.1663337 -15.394553 -6.5090833 3.3714328 11.842376 -8.869344 -2.651308 -9.598096 1.7518969 -8.774818 -8.552853 -5.913408 -3.5443788 6.249635 -9.372806 -9.847605 8.865483 3.7170146 3.555978 7.408775 1.6816225 4.631604 0.78747463 -8.220582 -7.100834 -10.845248 -10.913438 2.484447 -9.972523 -0.014647216 3.3494182 4.4591494 -8.168423 -4.409421 9.862279 5.089294 9.311456 3.0787013 -1.7648414 13.109014 6.284139 -10.580831 -4.159567 -6.635283 -11.829561 5.7228527 -5.3197412 1.05252 -9.600289 -7.4054 -3.096435 -5.9589686 11.730927 9.875639 -2.836618 -0.30206764 -3.7087436 2.4370751 12.947946 -8.142491 -8.253477 -9.99101 -10.133154 -9.058615 -11.1277 -8.141234 -6.8058677 0.773539 0.8477022 -12.684442 -10.77551 -9.873164 6.6170216 2.6913486 -0.838499 -2.4282088 13.77573 0.31593722 0.39628887 -14.257465 0.63938624 -6.0512285 -6.5799384 10.247573	Xestospongin C is an organic heteropentacyclic compound that is isolated from the marine sponge Xestospongia exigua. It has a role as a marine metabolite, an IP3 receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, a macrocycle, an oxacycle, an organonitrogen heterocyclic compound, a tertiary amino compound and an alkaloid.
1561	-0.21265127 3.8865976 -0.7939591 -3.172141 0.6194964 -3.617986 -6.093744 4.4963326 -3.621986 2.665674 5.14983 -7.2697873 0.89207363 6.378549 1.6175882 -3.1200266 2.364527 2.9673061 -8.072171 1.8542663 -4.533739 -1.6055048 -0.5108392 -6.9893074 0.19421938 1.3842717 -0.5835339 6.038907 -4.0001774 -4.2128587 -0.77308774 -2.3944733 2.2000928 3.066358 1.276395 3.6810033 0.8215107 4.541569 -0.9480008 2.1050227 -1.7367531 -1.8817297 1.3109181 -2.846297 -4.0259366 -0.32887322 4.4383736 -1.7157257 0.52343833 2.1244688 5.341861 0.75278014 3.1730049 3.9548016 -1.6836089 -2.7450912 -1.7573632 -4.7677884 -3.1944149 -1.5764582 -0.9378688 -3.4690385 -0.03373095 5.0048156 1.4527514 0.9543001 -1.5414895 0.059899505 0.11532873 1.5404139 0.30585235 -0.5457231 -2.1129236 1.6396585 -1.2147002 -0.9740521 -1.1243411 5.6602063 3.8641717 4.5175457 -0.7752216 -3.0170364 1.7920884 2.728578 -1.2938273 -0.4937954 2.5955677 -0.48825365 7.5965457 -3.7400665 0.16199926 -1.115288 1.9829732 -1.1950247 0.84848 1.2615051 -0.120841235 0.38321158 -1.6284945 2.4285264 -0.9650114 -0.43905818 -4.8474946 -0.7275856 -0.15763658 2.0644853 2.5415463 -1.3342828 1.2611612 3.2878406 -1.7787064 -0.60985804 -4.516107 -2.2924056 4.629935 -3.0186439 1.8607335 1.6521707 3.6477225 6.124064 4.0990553 0.3174899 -5.5070515 -0.59189636 5.211016 -6.809769 4.3126183 6.0359106 1.4268731 2.604313 6.778497 -1.0687985 -5.954253 1.8249711 7.629356 1.4883054 0.6696317 -1.2595649 3.994685 4.163969 -3.692656 0.090979904 0.0016135611 4.259616 8.478392 -6.7304907 -2.5675683 3.9120471 -5.5376053 1.2472471 6.5817404 -2.6971684 -10.194609 1.7242665 -3.5654144 0.45381624 3.8393064 3.2488322 4.567433 -4.582781 -3.5812633 0.8096304 -5.4739647 -4.5294394 6.023231 -2.6791213 7.245154 4.51343 -3.0455344 0.048005 0.8749507 2.3335943 3.8454075 -0.54063886 0.73513997 -1.8800843 5.789588 1.6278555 -6.349022 -3.1319723 5.202408 -0.5066414 -4.3991523 -0.7453621 4.951355 0.24221869 -3.9569235 2.9046948 0.25131455 2.421772 5.069128 2.4630892 -1.4820886 -1.3264052 -3.2484565 0.05051273 0.7547752 0.9555336 0.58174866 0.22531307 -0.20293054 -5.9550786 0.8231734 1.9689679 -0.38107795 -0.086018845 1.2079871 -2.2344196 4.082915 1.5846037 -1.2560315 4.188486 3.4384205 -0.32688797 2.670693 0.5964323 -3.0451725 1.6049751 0.6469298 -3.11754 0.18220475 -4.80577 -5.1082683 -0.97414935 -9.325942 0.8022296 2.6843588 -3.1688685 -1.1104316 -1.3709015 0.77921623 4.557767 0.670307 -2.2814817 -1.5874362 -0.6477721 2.1887321 1.0761486 0.28406692 0.11667864 -0.10686581 -6.271146 -2.7143855 -0.5644796 1.4343629 -0.2250453 3.8091235 0.45368236 -4.2742877 3.2791219 3.9540155 3.4589722 2.90621 0.14298107 -2.8588834 -1.44873 4.0654516 -5.038998 -1.7363931 -5.8704815 0.4615608 -3.3428266 -4.9558015 1.781981 -2.955239 0.017673492 -1.7208483 -2.0786657 2.8669746 2.9439626 1.3430089 -3.471576 0.6955601 6.074301 6.029525 0.51843154 0.96191335 1.8576746 1.0569496 -2.4672384 -6.031137 -4.535115 -4.6968875 2.7838874 5.086234 -0.4161482 2.766733 -0.63477504 4.6412354 2.0258596 3.1233637 1.6298063 6.570263 -2.6776972 2.59319 -4.001343 2.0791636 0.17986333 1.8197198 3.8572958	2-heptyl-4-hydroxyquinoline N-oxide is an inhibitor of the mitochondrial respiratory chain at cytochrome bc1 and of photosynthetic electron flow immediately before cytochrome b559. It is a monohydroxyquinoline and a quinoline N-oxide.
91828236	2.3097622 3.7337766 1.9734868 -4.6394386 -4.493265 -7.574241 -0.8756524 2.6229548 -2.7590628 3.0960438 4.1947894 -2.7319357 1.3901284 -2.392796 -1.6277642 -3.8626761 -0.10383824 0.059961632 -4.2393794 2.6363149 -4.964801 -5.9066415 -2.4231894 -5.674153 -2.8348098 1.8991407 4.3718576 4.948635 -2.2476764 -5.094058 -3.7326634 -5.675277 -0.039127156 3.3857567 3.952818 3.0121088 0.6247424 3.5872793 0.4096058 8.317835 -2.5972 -0.6944158 1.3477565 0.33923367 -3.4524946 2.2835498 0.15564293 -0.49311626 -3.858481 0.3875678 7.0528326 1.2929012 2.185972 3.9219027 3.1424847 0.46631396 1.3535645 -0.8034002 -0.96676284 -0.60615265 1.4270269 -1.3967161 -0.14827827 0.98416746 -2.5914834 2.801154 3.5953548 0.7833379 3.2053604 -2.447781 4.194966 4.0823746 -5.336967 -2.1483357 -4.654031 -1.9775301 -4.8284826 -0.78944725 0.21903583 2.7410314 -3.7680469 -5.465182 -1.5098696 1.8800756 2.5723362 -2.9011264 -3.7259812 3.5731406 -0.19071329 1.4061906 -0.9721083 1.4159055 -0.59781843 2.9980373 -3.1197283 1.7533922 1.562217 -2.0865805 -3.6977384 -1.3475239 3.5592184 -1.910751 -2.9367032 -3.8597145 -3.2033007 -1.0076594 -2.4009826 -2.359406 0.42489415 2.453404 -1.7656225 -1.9339793 -4.8554263 -0.2845588 2.636342 -0.03411278 1.2742921 1.2874361 2.177721 2.6982667 4.5062385 -3.1734047 -0.90722406 -2.4143877 0.60829157 -3.973647 5.4124293 6.0966 -1.1418157 0.2851468 3.7694502 -1.3446159 -4.6723523 2.0849617 3.0421286 0.54468715 1.0521202 -1.7434868 8.249998 0.24947926 0.9819258 -0.50956136 -0.10306912 5.093085 5.6080365 -6.4293137 -0.18126133 3.260464 1.239138 0.045899205 -0.7062128 -0.08471469 -4.382577 -1.8460237 1.5707734 -0.13797861 3.9332044 1.683876 3.1888945 -0.75737035 -6.638573 3.394148 0.99876416 -4.0407386 1.0579628 -6.232312 4.2144127 3.1711714 -4.2243137 1.5448054 -1.1159238 3.8656085 1.4591576 1.5343148 0.60212654 -0.72240984 4.5703826 3.8574383 0.3431631 -5.169548 4.902371 -0.97338253 -5.0762124 1.087034 0.73778754 -1.0562601 -5.39149 1.7898535 1.4548376 3.024217 6.0057936 5.920888 2.1398761 -0.59196806 -3.7031107 1.96473 4.8822503 1.2570345 0.71268237 -2.0018184 -5.153922 -0.71658576 1.3916838 4.3219132 -1.0426276 -1.6168764 3.4681003 0.047732502 4.321167 2.2334805 -0.6549381 0.099829346 1.2874471 -0.9870239 4.404633 -1.718792 -3.9861157 -4.0643706 1.8753022 1.2983501 0.89948255 3.2910914 -4.2122645 2.9704638 -6.0806355 0.7904659 0.19596575 1.653967 -3.5976045 1.3052039 0.5376254 3.1016748 -2.7524009 -1.8347863 2.477575 -1.3149194 3.1432536 -3.3276937 -1.9245682 -0.9757222 2.4477324 0.024222784 -1.8443931 -2.1295319 2.5524151 -2.3995361 -0.89257956 2.8279152 -3.1542559 0.23147883 5.148465 2.8463843 -1.813299 2.2324567 -1.4052788 -0.6762123 4.8193855 -1.7918302 0.88706523 -2.6225367 2.6524587 -4.2337885 0.4144284 -1.9338489 -1.4130666 2.8758101 1.8245416 0.7764149 3.1619363 -2.8331318 -1.5180118 1.5322429 4.950742 5.9698963 2.03117 0.61339605 2.4517498 -0.40285522 -2.8803723 -1.2218726 -4.051203 1.8473544 -1.2721912 -1.195301 2.499493 0.37399012 1.1841507 -0.49755934 1.2146535 0.11197336 7.9886465 1.0706879 2.0110948 -3.0005193 -1.0137416 -3.295236 -0.859677 0.08115433 4.7424297 1.6730272	(2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylate is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid; major species at pH 7.3. It is a conjugate base of a (2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid.
132282503	9.431551 21.818502 7.7962413 -9.675447 6.208649 -29.212774 -5.7282853 16.350323 7.8144064 15.630516 18.765974 -14.239704 -3.7060435 10.412081 7.3496532 -10.329133 8.092703 -1.2408638 -40.18204 15.382546 -23.67411 -24.101746 -21.409449 -20.219875 -21.41716 9.711893 5.1018915 22.83703 -8.972166 -17.468786 -0.4035157 -3.4150372 2.418599 18.718542 27.693651 9.549744 2.1422386 24.17842 -1.6104994 5.1669335 -17.202866 -1.5840665 -3.3842704 -7.893652 -18.26937 1.1932465 7.9081492 0.5040237 -4.1717634 13.442396 25.689135 -2.8060486 17.43594 9.634843 22.848894 -6.41046 1.2974739 1.5102934 -9.619338 -12.318179 6.138815 -14.115403 8.354351 18.023232 -2.9616482 -1.5360959 8.717975 2.9096828 6.7371736 -3.5217755 1.1211854 8.608969 -24.097599 10.073918 -2.2714095 0.8079155 -24.780947 12.922669 7.065525 8.178513 -14.412411 -13.1555605 -1.5917871 9.794008 4.798732 -4.3750935 14.013109 8.425918 20.96175 -11.601988 -4.177432 0.5563397 8.194766 2.6744125 -9.58415 -1.4795818 16.951838 -2.4954576 6.820916 3.3171775 13.838609 8.540081 -14.485853 -2.4031801 -0.4209277 0.5525239 0.021983176 -3.8746655 8.447183 25.433271 -22.300396 -2.9241571 -12.147895 -3.4899983 21.029018 -3.221101 -5.549414 2.8263195 18.656052 16.512794 24.677149 -2.054054 -27.639341 -2.1019557 15.083492 -34.53116 34.652767 19.914736 -7.4207473 24.344446 14.358465 -2.0306532 -23.105894 23.839733 31.640337 2.8588421 11.4330015 -0.55037725 31.971735 20.560043 -3.7043858 -5.62722 4.343201 18.203304 33.541454 -27.026548 -8.561814 34.358654 -27.603453 2.8885815 17.268991 3.426817 -25.476286 2.090642 -6.963734 7.065675 23.07668 24.87852 30.528019 -13.280467 -21.587276 3.9580512 -23.281885 -12.077407 12.092447 -12.112338 34.51444 17.594223 -22.83066 0.19561364 10.431132 17.861193 11.518376 -7.4103675 -0.09060982 -7.3300633 29.707758 14.005048 -2.023201 -8.025957 -0.6350464 0.27074444 -11.89892 -2.8752754 13.059715 0.23684177 -3.3707266 -5.7571206 4.5920143 1.1597128 16.950409 17.77846 2.9957542 -2.363941 -6.292487 7.850656 4.267648 -2.3906834 -0.32426113 0.54560065 -9.880791 -10.193629 14.084862 22.072205 4.9125257 1.6164962 1.9457668 -3.8469086 12.545189 14.661645 1.9210893 1.7787812 -1.661634 -0.8316608 -1.7931262 12.946899 -4.4287863 5.9131446 14.233832 -2.4774246 -3.3351507 -6.5059247 -10.705891 10.357767 -21.32189 -12.268344 -8.43633 -0.004993148 1.819818 0.030249484 -0.7624656 14.152318 -4.862615 -7.1542206 0.36101747 1.6411952 24.29916 -5.5550776 -7.022202 -7.8201027 5.9604883 -1.5814834 -1.4763116 -7.879722 15.780259 1.2970855 3.7883472 -7.5029163 -4.353573 0.017324388 16.60683 8.323118 4.5706015 2.334031 -0.3450389 9.540191 7.9095483 -25.472626 -7.8856115 -4.254836 -3.7778444 -10.261433 -3.5435526 -4.722703 8.481356 -5.306121 8.764919 3.2937539 14.135621 -7.213741 -1.7662578 5.5460114 15.092092 -1.0343559 25.973042 11.382278 -1.1544174 -16.132963 3.2633846 4.0524445 1.1599722 -8.162842 -9.199462 0.3149559 16.489552 -10.814895 -2.6512644 -9.970221 12.978438 -1.8986084 17.558754 -1.3609598 21.061588 -6.822972 5.9199605 -21.851038 -2.6051416 8.054971 8.045453 10.053815	Oscr#3-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#3-CoA; major species at pH 7.3. It is a conjugate base of an oscr#3-CoA.
71581219	3.0179107 6.5364776 3.2906785 -15.549373 3.20681 -9.993816 -4.009021 10.788782 -10.219474 5.1421065 9.117095 -17.814243 0.3630852 -6.2091436 -4.2701764 -7.3095827 -5.1960945 7.8633947 -16.144508 -1.0964313 -12.581778 -7.874564 -1.2219958 -24.662283 -4.0719376 14.774784 2.1502867 14.375977 -10.48392 -10.0056925 3.4529264 -9.933058 -2.493343 11.327473 12.556283 11.364672 -11.0811615 25.187794 -6.253254 13.943446 -4.293929 -17.946894 -1.4297798 -3.8834596 -19.13627 -1.5526416 -5.2531495 7.4983444 -1.150611 14.543965 12.666942 6.7945414 10.6173 10.071612 9.291553 -13.221846 5.1761174 -1.3743802 1.0001318 -6.3959384 -4.2934833 -20.88994 5.378427 23.409311 10.281819 1.4319884 0.017552957 -1.1871979 3.6224852 -3.4091778 -1.9766653 -1.9124379 -9.058327 10.432445 -5.2923646 0.03226611 -1.9951413 10.1752405 2.1475327 3.5394545 -14.259975 -3.2391286 0.32869267 13.281586 5.424936 -2.361893 7.9219427 6.1914163 23.773924 -9.731091 3.9622955 11.168767 8.822558 -2.0819561 2.548082 0.20071413 1.0402334 1.469836 7.587505 15.366609 9.879249 9.38687 -9.269884 -1.7674721 -14.318631 8.049927 0.9503442 5.7144146 6.052606 16.697386 -9.732908 9.01196 -14.818524 -2.955577 3.2665274 -3.9826872 -2.6366467 8.109881 10.576596 18.908705 20.092556 9.288389 -14.642651 0.07090716 5.8350053 -25.202879 13.255259 20.864565 2.1157122 9.607886 22.45286 -12.005257 -7.7654676 8.562794 11.663849 -6.196802 7.253248 5.5206313 26.378412 -3.4295974 -13.780865 1.6819 1.9549661 10.392501 20.657566 -28.349504 -9.6342325 19.61393 -15.45848 2.3756785 5.881096 -1.2491798 -12.854626 7.20666 -9.678663 5.1682277 10.665927 18.833332 26.37971 -1.1440263 -17.115913 3.1943867 -11.152209 -14.94337 13.0415745 2.876046 11.912804 15.77664 -7.93718 13.167492 5.9522276 17.154652 -2.9293137 0.85334027 -5.7874136 -3.2378619 25.419413 12.443922 -26.134972 -27.755133 2.9272916 2.1379352 -8.527115 4.65037 13.998784 9.056035 -2.8980615 2.0885491 10.658815 19.014484 5.6173677 23.128426 -7.06001 -2.5292242 -1.141231 2.0563424 0.85564363 13.911765 9.988407 2.5266137 -11.8138275 -1.577721 6.971537 7.6872873 3.2601428 -15.577476 1.6786392 1.2221204 0.39119494 1.1668288 -5.9262466 -2.987863 8.110809 -16.040325 -0.9562871 -0.033850506 -14.486997 -1.9381473 15.4857025 -7.178718 -6.296041 9.80013 -8.801098 8.373771 -33.28362 3.6715286 -9.121253 1.7404668 -14.095633 15.9595 -0.69045264 3.2684455 -12.588715 -8.022787 2.9570353 -0.30019698 19.506008 2.1819403 -7.822801 3.0585966 -2.3701837 -5.8918276 6.937078 -5.017818 8.5549345 7.227276 3.8161612 -5.9686 -8.199357 13.291796 11.602943 -1.4084659 -1.9158958 5.4408646 1.8589917 -6.9678984 10.83773 -13.421399 -12.476503 -6.2129574 2.8903327 -10.710979 -0.989166 -6.38239 10.523845 0.3377784 1.5991979 -11.273543 14.828972 -6.696083 -9.253003 -8.292594 0.5356513 4.10208 3.6731832 19.586712 -7.3402143 -7.319047 12.562664 -8.038631 -10.986345 -1.3421112 -5.025533 -3.686801 17.874731 6.8771353 1.2407259 0.72031474 12.969798 10.211498 16.525982 4.497173 12.188338 -2.3830612 4.566974 -16.207922 9.330371 -0.84894776 8.34096 10.013815	N-tetracosanoyl-15-methylhexadecasphinganine is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphinganine and a N-(very-long-chain fatty acyl)-sphingoid base.
124202396	-1.254143 5.24834 -1.9116553 -2.0549958 1.1477618 -5.7548747 -8.023561 2.7459648 -1.66823 2.2018669 3.4799504 -4.464804 0.36486536 3.421797 0.7012999 -2.6235654 3.4240708 1.3431624 -9.333427 3.3332238 -1.5721018 1.1972601 -2.9312673 -4.1530404 -0.8132986 -1.1932232 -1.7275789 4.0303984 -0.83901376 -5.674259 0.16547467 -0.33130217 2.222661 3.1243112 2.076245 1.626956 3.038378 2.1494334 2.4084232 -2.0318904 -2.564616 1.8187222 0.29480088 -2.1302292 -4.448146 -1.4322579 4.2565136 -2.348487 -1.1726551 -0.41840267 6.287822 0.31244162 2.2213788 3.0538032 -2.730278 -1.2940096 -1.1276015 -5.1291018 -4.100464 -2.440285 0.097901516 -0.7080029 0.9460439 1.895389 -2.2641926 2.4324377 -0.52409995 -0.052724175 -1.8134835 4.895207 0.39199945 2.5126271 -3.7427127 -0.10901896 -4.014598 0.40344453 -2.8554447 2.202774 4.4503365 6.4987946 1.3061993 -2.6674724 0.7387953 4.6331367 -2.855842 -1.876514 2.7607784 -1.0500896 4.606333 -1.2100587 -2.6450052 -5.954569 -0.16995241 1.3048878 -0.067785054 0.7083124 0.41085202 -1.7680441 -4.795672 0.37603408 -0.35060376 -0.80767035 -2.6784272 -0.4821435 0.9497727 0.6383748 2.7515018 -1.8751062 -0.30496436 2.702071 -0.66049683 -2.8538656 -3.0227175 -3.2039044 5.640273 -2.490489 3.0213957 2.8207622 2.0739195 4.0536942 1.8096373 -4.0754495 -3.968826 -0.043235376 5.3687162 -2.959102 6.4972825 3.1765213 1.1636535 2.1823788 3.5318658 -0.14599651 -6.0714746 3.4126835 6.211779 1.6209561 -1.8783966 -3.491061 1.9272307 4.507404 0.6084177 -0.6023247 3.371895 2.8851123 6.9670625 -4.3223085 -3.4659333 4.4000254 -6.3204794 0.74830115 7.112817 -3.7220626 -7.012215 1.381613 -0.6125276 0.44282565 2.1916935 0.9323864 0.95721537 -4.3715777 -0.46268758 -2.0130963 -3.7457173 -1.0572597 2.3662071 -5.020649 10.17215 3.3440619 -1.3478494 -3.4313471 -2.4106758 -3.446979 7.3758674 -2.9913707 4.776831 -3.336288 2.873133 -1.9837204 -3.4175904 -0.40107462 5.057512 -0.59562004 -0.5099995 -2.3548446 4.262082 0.3823156 -5.447899 1.5871196 -0.9206439 -0.72515076 8.723079 -3.045156 -1.8035281 -2.4854755 -4.339064 -1.5516726 0.78766954 -1.2651911 1.2026753 -1.3518274 2.1105852 -5.950996 1.066838 1.3801284 0.45181444 1.0141062 1.8823973 -3.0865111 6.00252 1.5932341 -0.17330949 7.36799 2.1948586 3.8724608 4.5387497 3.3332765 -1.2874832 4.568653 -0.1559966 -1.1017053 3.083831 -7.8039656 -4.6880817 -3.1132462 -5.112026 1.7518551 3.2575548 -3.8919141 1.1710206 -1.4102535 -0.39590257 7.2222376 -0.52238375 -0.38334876 -1.7266068 1.761463 -1.4852024 0.10970401 1.1658039 -1.0117298 1.7923987 -5.261106 -3.3569684 0.40696076 -1.5087696 -2.335977 3.5026033 -0.53930223 -4.154206 2.044498 2.988161 4.895602 5.9483366 -0.7101342 -2.6766806 1.7438139 2.4904363 -5.4807806 1.0208087 -5.4851456 -2.2254176 -1.6637692 -4.2616076 1.3179679 -2.9853265 -2.1825056 -0.25092226 3.3118489 0.46823454 1.8914547 1.9137311 -0.04074166 2.8462954 7.1469307 8.767264 -4.0558276 2.6680222 4.208862 -2.0920043 -0.14553504 -4.3522997 -5.6627455 -4.431484 2.9562643 1.2362088 -1.6860158 2.305355 -1.7770417 0.9439194 -2.0070195 3.4649656 1.8956115 4.6245565 -2.8323154 1.5423808 -4.455992 0.54821074 2.6536689 1.1156454 2.9278338	5-amino-1-benzoylimidazole-4-carbonitrile is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by benzoyl and cyano groups, respectively. It is an aminoimidazole, a nitrile, a primary amino compound and a N-acylimidazole.
159969	-2.821917 1.4800084 -5.4988594 -9.424467 -7.2753744 -9.817343 -4.487948 1.8055203 -0.5351837 3.8486028 13.237104 -13.983087 3.8499918 15.620044 9.273893 -2.1195257 8.923273 -4.253045 -21.993715 0.115609616 -1.827285 -13.627592 -0.8537049 -11.805317 -0.8969593 -6.7561874 5.3884687 21.20327 -4.7208996 -4.237971 0.3240424 -4.2304273 3.1172042 4.2722397 6.871637 9.447923 0.63552433 3.5151072 2.0855436 -1.0720785 4.162944 -1.091202 -4.3905797 -15.623757 -1.3348111 -1.739593 7.738929 -5.541132 5.5273314 13.687361 9.905852 -2.796656 7.944662 12.440966 2.8284833 3.3798528 -8.513431 -5.6344924 -5.964695 -8.395931 -0.8785902 -8.137263 0.8901658 10.923443 -6.5391855 1.2713698 8.039577 2.7743952 1.1377592 8.214542 7.945463 -0.28493357 -11.242854 0.17193867 -5.322977 -5.4490786 -12.887984 11.783218 13.735878 7.8176656 -6.115326 -5.2606344 -5.576433 3.7962902 4.744376 -3.8737605 -2.2553978 -5.603262 14.205374 -1.3105854 -4.7472477 -3.2386615 4.368568 0.77639014 1.6083508 7.639737 5.5875793 2.497151 -4.0132895 -2.3045382 6.3864355 -12.8656435 -14.759489 -6.7222605 1.0826811 3.0256047 -3.6004102 -1.688705 2.7438302 -3.1185002 -5.7058935 -2.8133416 -11.494178 -2.1023815 3.7421525 -7.4972496 -0.2538774 2.6439533 4.1187153 15.992968 7.394616 2.6921737 1.5932708 0.15417969 6.3503137 -13.964011 12.672467 9.369501 -7.615306 5.718363 10.184611 1.0292797 -19.765335 7.3097405 15.639029 3.600931 -3.5693698 0.6020832 20.303825 13.584046 -11.476763 -5.6717825 -8.971639 10.42941 11.82324 -22.96831 -3.4311545 0.41094562 -13.611484 1.1111308 2.1477418 -2.4845943 -28.365402 9.311191 0.78475165 -1.024751 10.619843 9.065619 7.353932 -10.729027 -13.3115015 5.0687003 -0.6636861 -11.877265 8.186611 -6.3154826 13.386772 12.811155 -7.414718 -4.471869 1.0044237 12.340754 6.344249 1.8077753 -5.422843 -2.631054 12.567044 11.624981 -9.241852 -4.271337 5.8107843 -3.7608879 -14.253791 -4.1423497 8.234318 -4.168412 -11.315171 7.212738 0.8955018 5.5945525 5.1093397 10.056922 4.7211466 -2.2645173 -3.6408126 -0.2450735 8.426773 -4.021525 1.3862038 1.5253261 2.3593655 -7.6155853 4.498653 7.8657455 -3.326256 -3.1545017 3.5933692 -4.894984 7.322493 2.184762 -5.599335 6.401336 -0.6218941 -5.7325706 5.2240167 1.0583075 2.0406373 3.7831013 3.4305587 -1.5454109 1.062107 0.2483958 -8.520888 6.02336 -13.804948 2.7349157 5.915299 -0.21324593 0.65110695 -1.3697695 7.7286124 8.722872 -3.2174582 -5.710341 2.402923 0.8816952 -2.4083483 -4.6297736 -3.844774 -7.7597218 -0.70357865 0.6932385 -2.2613006 -4.012689 3.9909952 1.3002697 2.346622 1.5134004 -3.023592 4.3879814 1.1115453 5.919868 3.2393222 2.1995153 -4.272317 -7.569429 3.6590433 -8.214997 2.9229543 -3.0355542 0.28816152 -14.131319 -6.3715 3.4080286 -6.85718 10.024092 3.2885385 7.3770094 4.507331 3.2032003 3.885509 -6.440761 2.4582796 16.673029 8.32842 -1.3300935 5.2158766 9.232458 4.9825954 -2.6010737 -20.712885 2.9022758 -11.322282 5.300109 11.246044 -8.225196 3.7255292 2.0455449 12.301667 3.300963 9.06276 3.7041123 11.448512 -4.1525297 -1.941639 -12.680315 2.463148 1.0070113 5.0041165 4.301637	Acrovestone is a polyphenol that is isolated from Acronychia pedunculata and exhibits moderate antioxidant and antityrosinase activities. It has a role as a plant metabolite, an antioxidant and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of acetophenones, a polyphenol, an aromatic ether and an olefinic compound.
54746226	-1.8074738 3.6541932 -2.789224 -1.719142 -1.9271312 -4.895177 -3.637948 2.2684946 2.0474894 -0.1814984 4.1642027 -5.797795 0.07788289 8.192094 2.210333 -1.6775776 3.8677828 1.5431417 -8.378331 1.9654701 -1.7998484 -5.077044 -0.99449986 -2.6180851 0.062324733 -0.57231605 -0.70700645 5.433954 -1.0034181 -2.905113 -0.2061347 -2.3456109 3.2204084 3.2455015 1.4891509 4.0017548 0.19135505 1.0350276 1.0512152 -1.1271775 -0.3077245 -0.24423245 -0.5167493 -5.3374643 1.0291197 -1.5432458 4.404003 -2.181176 0.84844285 2.6691473 4.674913 -0.096913 2.3910382 4.163835 -0.6083907 1.130533 -4.423888 -3.8361802 -1.0776258 -0.14382446 -1.4036974 -0.84067005 -2.6896355 -0.9320194 -1.029426 0.5680957 3.3740501 3.8283331 -1.8920661 3.8781474 3.0985441 -1.7844584 0.5257548 -0.6493472 -1.1437818 -3.3979368 -4.6327157 6.639695 7.0213017 6.679223 -0.036476158 -4.3319907 1.5324968 1.2091753 0.64101136 -1.2712476 -0.098809555 -1.138751 5.925317 -3.4890969 -1.5874001 -2.5518122 -1.0997182 -1.446946 -0.7407127 1.2632438 2.460323 0.4681275 -2.8457947 -0.14506415 -0.7288474 -5.4062324 -5.9573693 -1.4811275 3.384509 -0.30166268 -0.112127766 -1.328091 1.194186 -0.95717704 -2.6092515 -1.6552134 -0.3490587 -0.7685334 5.0404534 -0.8287014 -0.002719149 -2.182291 3.3187048 4.7835712 3.3352544 -0.8246645 -4.216865 -2.7319157 5.0576363 -4.036087 4.550609 3.5173244 -1.8571733 1.3552917 2.0983055 0.5789359 -5.5686054 -0.46202737 8.520114 4.872866 0.6921545 -1.8999876 2.644248 6.084773 -1.3603053 -2.4339745 -2.8167124 3.7849941 5.165105 -2.874876 -2.1782131 1.3037796 -3.3437107 -1.8957034 5.9475536 -1.9749572 -11.2035 1.1659914 -1.6536436 0.06031622 5.1234946 -0.41034055 -2.3968241 -3.979097 -0.99117947 1.8510746 -2.1226792 -2.1947575 5.6565995 -3.115229 7.110642 2.312777 -2.9867437 -3.8903208 -0.9718198 1.1544837 5.094293 -2.915944 -0.17334528 -1.0657705 3.2313836 1.2134832 0.05590491 3.9446735 1.2032027 -1.7320998 -6.822767 -3.4139555 -0.25089872 -1.9585553 -4.4596047 4.339643 1.6476269 0.0400794 2.469244 0.7892974 1.1678275 1.562454 -4.704551 -1.2379318 3.246717 -2.6043308 -1.2436109 -0.7270493 -0.6359034 -6.5604925 -0.016094208 3.0928555 -0.36687672 1.5796204 0.03781864 -3.419315 3.9223032 0.4103803 0.286807 4.803124 1.6155595 -0.4241959 2.007797 -0.02701144 0.41064808 2.5881772 -0.28393507 -0.64485216 0.9541719 -5.849703 -3.4658194 0.32165322 -3.311102 -1.6190286 5.168595 -4.3170276 1.7157913 -4.472819 1.9739085 4.9419537 4.5144525 -1.4217411 -1.7460618 -1.0797931 -0.9867737 0.060967408 1.1664214 -2.146862 -0.7826858 -6.060212 -6.316011 0.047799252 1.8289587 -2.7470462 3.558511 1.1188601 -1.8599058 -0.87637246 3.3003085 4.726253 1.8896768 0.8727429 -2.5895026 -1.0110693 3.21727 -2.8409734 1.1550142 -4.6296225 1.2426684 -4.8633356 -2.2227347 2.7936547 -4.867213 0.106647134 0.37267384 0.92676884 0.20323136 2.4480567 2.7863991 -1.297255 0.90883625 8.229155 5.98598 -0.54968035 3.5470493 2.7972684 0.7328747 -1.7922647 -7.8286743 -4.5192037 -2.8024766 5.3974905 4.865943 -3.6926546 -0.5193411 0.062238105 5.5553308 1.4607584 -0.19510174 1.1003867 4.98685 -2.1909518 2.971793 -3.520311 3.7133274 -1.2043533 0.9881663 4.1456795	Stipitaton-4-olate is conjugate base of stipitatonic acid arising from selective deprotonation of the 4-hydroxy group; major species at pH 7.3. It is a conjugate base of a stipitatonic acid.
71627268	12.882893 28.33374 8.580439 -15.726052 5.6018033 -29.09453 -12.094512 17.765228 -8.995556 22.53885 33.642147 -21.918283 4.0477905 8.014495 7.5101304 -15.311221 9.658346 9.526941 -44.22812 12.967488 -21.97006 -18.216156 -16.206354 -29.49123 -22.951582 17.236866 5.9276013 31.407406 -14.880133 -21.365017 -0.2310915 -10.499887 -2.9958332 20.074703 36.09922 17.840086 1.5149909 33.666317 -1.4010084 13.512271 -10.839683 -16.563913 -6.648212 -9.682046 -28.771719 4.351576 6.7138824 2.5072706 -8.082863 13.526762 34.034916 7.3196464 24.012587 18.480316 22.534925 -15.477661 0.8360975 -1.2948853 -7.91662 -17.12923 5.4364595 -25.891874 6.4684706 30.23973 4.493326 0.31301406 8.795622 0.9242949 11.299018 -12.460966 5.174339 2.1324575 -23.092827 11.029541 -3.1271806 7.2523537 -20.352287 18.588638 11.437737 8.171425 -14.434064 -9.352916 2.632071 22.281614 5.873396 -2.4475143 11.587744 7.934282 30.810148 -20.851593 -0.039528355 5.735815 18.628595 -2.3193858 -10.557377 -1.9837676 13.627404 -0.19630617 9.5845375 12.371599 16.179823 11.93119 -17.470297 -1.657062 -15.808482 6.25694 1.6937304 0.087889895 15.726311 32.500942 -24.602112 0.25380743 -26.668571 -8.91736 14.319744 3.2912455 -13.264358 9.982763 23.585215 25.967443 39.88634 -1.2982016 -21.706186 0.89248675 24.773201 -49.916023 39.676025 34.212284 -7.0495896 34.78828 27.505089 -13.556888 -21.710413 21.108742 34.57184 -4.680328 15.266199 0.28216594 40.89097 18.720028 -5.950356 -5.5013847 8.986837 22.257189 38.90378 -43.056675 -10.395391 41.108498 -33.05571 0.8151132 14.676433 -1.3453547 -34.43514 4.5978727 -11.154815 8.265665 17.418478 32.811783 42.22765 -13.566569 -26.777058 10.718512 -23.067038 -18.296432 23.857162 -8.128487 27.791641 27.156593 -21.998184 8.181429 7.7759175 21.908436 8.763085 -2.6291254 1.1825957 -4.1086845 39.754047 12.644443 -11.482614 -15.170031 1.8793546 4.321339 -12.073839 -3.7247403 22.209436 4.2115264 -7.825383 -5.259967 10.842592 11.205245 15.89623 28.214897 1.4587084 -4.7958465 -4.3805604 12.121355 9.146576 3.8951705 6.5319924 2.7484176 -11.0275955 -8.583112 14.380056 16.41778 8.489255 -6.2454915 3.8239806 -9.570379 15.850665 8.469177 -4.576658 5.890925 11.883246 -11.367032 3.567405 5.0128665 -4.018805 -2.053106 22.028057 -7.1274295 -8.47703 5.400253 -17.608366 11.311927 -41.081013 -3.0333083 -15.420702 -4.334443 -7.1271586 7.6638193 4.291694 15.036399 -8.283434 -14.316168 5.1920466 2.490459 33.849274 -7.87072 -12.32203 -10.624551 3.7189243 -3.9783258 2.2526388 -10.900622 12.2108965 7.483124 1.6848891 -6.3751655 -9.044919 17.938444 25.538374 8.822392 4.132168 2.6968 3.7320423 0.17006898 17.66831 -24.2316 -19.12901 -13.237853 5.1848025 -14.642095 -7.59124 -10.039119 11.491432 -2.4713316 13.699281 -4.4462795 22.512356 -9.570372 -9.341293 2.3893912 13.436472 2.7214878 17.273008 24.598345 -2.837511 -11.795017 13.853085 -4.5544486 -7.2718544 0.16141522 -15.056294 2.1931326 24.318 4.058265 1.9537091 -13.584541 17.192305 7.013897 23.162247 3.86969 20.883612 -6.162751 11.400298 -18.307934 2.6799898 9.907412 7.342537 10.519617	(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA.
15443	1.3504372 8.717829 -3.3615508 -4.872923 2.0792174 -5.787011 -11.680971 6.0381756 -6.3653865 4.053016 5.5641346 -7.352568 -2.2139473 7.8062243 0.0633285 -2.6489248 5.199024 2.7123568 -6.814518 4.7793427 -6.8202953 1.6149915 -5.8305497 -9.573601 0.5869766 -0.5763151 0.13969764 8.945537 -3.5999122 -4.024989 -0.56474733 -1.1635785 1.6517742 4.6589317 -0.12017292 2.4321108 6.2056546 4.2340093 -1.9285781 -1.5510461 -5.1576557 -0.60401356 4.52704 -2.3711693 -5.699279 -2.0609632 6.371888 -5.808227 -1.3386264 0.81885225 6.6386933 1.4849542 3.582353 1.1330191 -5.1498938 -1.1806309 -2.735655 -5.908396 -5.321975 -0.9707413 2.96804 -1.9719282 -1.0610561 3.770704 -1.1125944 2.342862 -2.0257466 -1.5969858 0.24279222 4.316107 -0.87826127 1.8532652 -1.4384681 0.33519697 -2.075841 -1.2039791 -0.15678298 8.325678 7.5493793 7.077698 -0.3147019 -5.9406805 1.7348431 2.1474652 0.10470073 -5.231504 2.922316 -0.39031133 10.964582 -4.2925205 -3.322521 -6.396049 -0.61747026 0.18670161 -3.0024803 3.3791733 -3.9762416 -1.2109773 -7.101979 2.565337 -2.804827 -4.3805017 -5.9294095 -3.4158478 1.4685467 3.5906978 0.18938127 -3.5598774 -0.0025981069 4.4625154 -1.6863241 -3.1457472 -4.4322915 -2.2387993 8.922909 -5.7426734 1.7047371 3.380744 2.4942756 6.23555 1.2265126 -2.3912847 -6.614108 1.4461974 6.667828 -6.809188 8.067602 7.7247148 3.0030866 3.343306 6.6838064 -0.809378 -11.343703 5.389657 8.132969 2.5936446 -1.1786747 -3.121879 2.3426056 4.176536 -2.102563 0.8621207 3.2675788 5.5660267 8.349009 -6.6343436 -4.423529 5.7806983 -7.1875587 2.9369435 8.079974 -5.354128 -7.2808585 0.7733323 -3.1998198 -0.95202744 3.8434465 2.4501855 4.581181 -5.925814 -2.9777231 -2.6612678 -8.1504345 -3.9271212 2.1355233 -6.2964993 12.418321 3.4058542 -3.1500192 -1.9818192 -1.8130018 -4.2332144 8.076412 -1.7999661 4.275856 -3.2177503 2.862752 0.24225561 -8.0651 -0.74481314 9.958937 0.82554173 -4.542838 -0.6007951 6.8091035 1.1723852 -5.3411846 3.5581748 -2.1373563 3.4574609 11.230505 -2.3991942 -0.08590627 -2.985303 -6.8721905 -2.478566 1.2440547 0.088227615 0.23580945 1.4209776 3.222793 -7.5053988 0.7468736 2.4638138 1.9998376 3.7128508 2.6962888 -2.7804403 5.6876473 5.378401 0.34418744 5.3364477 3.524369 2.4458163 7.2484527 0.26106763 -1.7635155 -2.0798686 -3.639844 -1.4751168 6.0337496 -9.055133 -8.377384 -6.074899 -9.249369 -0.03277178 3.6405554 -2.7158384 1.0204316 -1.0520571 -0.20470491 5.9994726 1.7044908 -2.8657277 0.09978537 2.6477761 -1.244367 2.0876515 1.9070904 -1.4515356 0.66760737 -7.3463845 -7.2864804 1.2258091 -2.838945 -3.5802863 4.568429 2.4141095 -7.3310256 2.631513 8.088239 6.6871843 7.645669 -2.1474137 -6.40365 1.1794916 4.9972997 -6.177274 -0.4678573 -9.047043 -2.703868 -2.5586483 -5.2221947 5.208833 -5.8997536 -2.2752028 -4.536472 -0.9756246 2.2647657 4.252126 0.24078546 -0.72946167 1.7699581 6.9776115 12.468552 -5.1796002 -1.1259156 1.4702187 -5.1483808 -1.4387277 -9.339102 -4.328598 -5.021549 4.09417 2.974845 -2.4282694 3.4424129 -2.429192 2.4330833 -2.1475427 2.618161 0.8336871 8.731249 -3.4365218 2.5140061 -7.11602 2.6180663 0.6556166 0.37659463 5.437367	Azaperone is an N-arylpiperazine that is 2-(piperazin-1-yl)pyridine in which the amino hydrogen is replaced by a 3-(4-fluobenzoyl)propyl group. Used mainly as a tranquiliser for pigs and elephants. It has a role as an antipsychotic agent and a dopaminergic antagonist. It is a N-arylpiperazine, a N-alkylpiperazine, an aminopyridine, a tertiary amino compound, a member of monofluorobenzenes and an aromatic ketone.
9846221	7.4088683 4.2898793 -0.27203092 -2.7590768 -6.1571226 -2.9601421 -4.741619 -2.2041137 5.3215737 11.077032 12.79113 -10.379009 -5.3612847 16.595293 6.0725284 0.63912404 19.268639 -4.774161 -10.455375 5.90411 -3.730569 -17.523289 -9.8517475 2.9840386 -11.07565 5.2383027 -0.9507158 18.243317 0.23997767 -10.64472 3.6389508 3.1704514 -3.3278341 8.135283 14.478569 -0.6162745 -2.3675864 6.4508476 -7.856632 -0.7470105 -8.933653 6.7163973 20.919157 -5.1756616 -3.597962 -1.2011783 1.2420741 -0.8526901 -2.4874728 5.4073086 7.625066 -9.577888 7.340568 -0.00477539 2.770779 14.165968 -0.12719898 12.540198 -1.8732002 -1.2309036 11.75022 -10.212429 -4.7197704 18.597313 -7.0897026 -7.127421 3.4579327 5.872077 0.9089763 -6.1461787 -9.708738 -0.090980045 -11.491952 -2.2953014 7.6018963 -5.7784424 0.96795607 13.310298 5.26215 5.750496 -3.3845022 -1.3437899 -2.2188177 10.716864 3.8107147 -6.0283427 4.2277756 -8.347121 12.914846 -3.0662308 6.7047586 -2.487662 -5.53636 3.0607905 0.2311793 7.833893 0.5192438 6.8594985 -9.15598 -5.1437373 1.8186955 -14.920638 -6.6239686 3.4623806 7.6104126 9.190481 -9.847194 -12.671163 -4.502931 11.756222 -12.3299265 9.182694 5.1255393 -2.034297 9.470911 -7.6391897 0.032449782 -3.5020783 7.853668 12.196602 5.1926575 6.3962226 -3.9204443 -2.3058257 13.341824 -15.201149 10.926312 2.8848271 -5.5829167 10.523418 0.25010428 2.0803547 -12.493139 2.2312565 11.562731 7.1025147 4.178062 3.0634446 13.032132 10.598383 -9.512278 0.6325655 2.3465507 5.410122 2.6554945 -9.682544 -10.54568 5.8864393 -5.617774 -1.0744472 -7.676392 -3.8074584 -8.830644 4.401249 8.49195 -2.0942419 5.2657886 6.44576 11.026997 -6.447989 -4.856922 3.1199253 -7.045532 -3.278479 -16.997564 2.525302 12.600869 2.9675908 -9.170912 -6.256998 4.2280855 9.107172 -0.08751355 1.6482958 -3.9504662 -4.35593 -3.1929595 9.322861 -2.2682111 3.1898172 -7.858526 6.260937 -9.986196 -0.999748 7.5629277 0.47514653 -9.772509 2.6704988 3.29774 1.7713956 10.663066 6.0143785 5.172903 -9.557989 8.078293 0.768205 9.348237 -2.7505898 2.5106418 4.4864798 5.238453 4.9348493 6.8080816 11.704412 4.639593 5.862158 8.902394 -1.1273004 4.7369795 7.7893777 1.0143166 -0.3869962 -11.111708 -9.792373 3.7850673 1.9634281 0.75177515 -1.944588 1.581418 3.1098871 8.025548 -7.9536867 -6.914322 -1.3117342 1.5345817 -13.614103 -3.914336 3.9288065 2.9986355 10.39276 -1.5472628 2.393468 5.0360355 -5.928531 2.604843 4.0926867 5.2056828 -0.802605 -4.5459414 -15.607607 -7.551245 1.9910231 -7.578875 3.478243 -9.166621 -2.5587032 -1.5612322 9.428555 -5.669784 -8.226791 0.45598528 2.1316636 -4.7312207 1.1673111 1.513029 13.294347 6.613571 -5.327842 3.6039445 -0.18983507 -12.513428 3.2039442 -8.538433 0.0443018 -4.585237 -7.5085597 4.991753 -0.5067497 7.265224 -5.1777515 2.0601695 -1.8176552 -5.247359 14.347943 9.219171 -0.6388947 -3.3607156 3.821345 -2.928174 -8.0662365 -14.351874 -3.5447264 0.5950468 0.7849506 -1.5429202 -6.9944386 -16.513979 0.9482655 13.290767 6.4229665 8.07084 -3.0310485 18.661541 6.8472924 -7.262694 -17.634825 1.8467776 -4.347295 3.199499 8.817283	Sophoradiol is a pentacyclic triterpenoid that is oleanane substituted by hydroxy groups at the 3beta and 22beta positions and containing a double bond between positions 12 and 13. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.
51041525	3.0970542 3.8936553 -0.16558969 -6.111246 0.12675928 -4.916871 -5.4507356 5.688867 -3.3108897 5.010319 6.019487 -6.659765 -0.33082622 3.985253 1.2515484 -5.9860544 5.2211485 5.1715417 -10.855929 0.014995955 -4.3897266 -7.8234982 -4.261443 -7.8298917 -3.4918585 5.5188427 -1.0715208 11.981343 -3.950143 -6.7147055 0.70578635 -3.7320504 0.5506835 5.43218 6.913476 3.7602808 -1.299531 10.513005 -3.8190424 0.67986465 -3.2180429 -3.441892 7.3909965 -4.9850926 -8.289286 -4.2985907 0.77235144 0.33235893 -0.77651167 5.3047876 7.5865645 0.24188794 6.9641438 4.888314 0.3107648 -0.036491822 -2.0729618 -1.0276821 -1.1969502 -0.9936665 3.006365 -8.312535 -2.240002 13.251955 3.2008536 -1.327465 0.6676936 1.8988502 2.765197 -1.9442525 -4.0292244 -1.8431599 -5.1185265 4.0183697 1.8222798 -0.56544566 -1.2529973 10.7944 3.2721996 5.2358747 -3.6692672 -2.171181 3.069738 7.3256793 -0.012389243 -2.4694815 4.377739 -2.9995117 12.545796 -6.179524 3.963524 1.3474649 2.0017304 -2.5471537 -0.7997438 1.5113419 -0.14870104 2.1282566 -1.0275829 3.0575268 1.0618939 -2.8762708 -6.61849 -1.8603603 0.46081436 8.162375 1.3946164 -5.0203853 3.0135107 7.7394185 -6.001304 3.9051118 -5.6880965 -2.901249 7.1965113 -3.8829641 0.3062309 -0.41981798 6.609496 12.00223 7.7745514 3.7146986 -7.408367 -0.7314451 9.863083 -17.263031 7.989498 8.135847 0.5402104 7.373246 8.055564 -4.2366486 -6.0953135 4.3506136 11.445457 1.0891384 3.471674 2.1418715 9.112659 4.6328163 -4.922217 0.49944776 0.85589117 5.7639575 9.952056 -12.228987 -6.443394 8.374366 -9.904937 -0.91743755 4.779754 -3.9511328 -10.645487 2.7686493 -3.6582623 1.2514874 4.7659426 7.564029 10.526597 -5.9051824 -7.116689 2.2247481 -5.5256867 -8.029188 2.6354034 2.6320877 11.719361 9.208083 -6.4106054 0.46013904 2.68557 7.6255927 0.9402145 -0.21158075 -2.4992242 -4.0652285 8.743351 3.9220371 -11.214786 -5.2899027 2.269306 1.8324282 -9.289663 -0.7193259 7.0022287 5.326514 -7.055572 3.4992893 4.20453 6.3962092 6.46752 7.07044 -3.4780684 -3.2913992 0.059660465 -0.25378102 4.9050617 4.843827 4.57067 2.2991526 -4.26814 -4.2693086 2.9849074 7.375942 1.969115 -4.3869815 3.6455216 -2.6620808 2.8223238 1.4131072 -2.3341174 2.1493359 2.878247 -10.356152 2.5540206 -0.34297723 -4.6592846 -0.90693 3.645088 -1.9675357 1.7975385 -4.3746543 -6.4296007 1.0262368 -13.436974 -1.2986631 -0.67888397 -0.77773887 -2.546278 5.24536 1.8047363 4.5206876 0.8421374 -3.0795183 -0.39275134 0.1926484 7.511357 1.7662865 -3.9470901 -4.3201466 -0.63498044 -5.0915375 -5.0543113 -0.3913057 0.018567925 -0.57348394 2.6562285 -1.2206087 -6.8220487 1.5023831 5.900284 3.257509 -0.27360034 0.77876127 -0.5542305 1.4273876 7.6126537 -7.388998 -5.1772923 -6.9963956 -2.46305 -4.0791216 -3.5289931 0.6769493 -0.95376754 -3.556116 -0.9993349 -4.84201 6.4846363 0.3123554 -2.548839 -4.6570187 0.66401404 7.979554 7.1253037 4.70432 -1.659034 2.603534 1.2452521 -4.8024216 -11.177168 -5.5872273 -4.8888936 3.846208 6.868002 -0.46791932 -2.6814017 -0.52138954 11.736312 5.297867 7.39554 1.3186505 12.250776 1.210296 0.7801908 -10.74404 6.686583 -2.7738402 3.7321713 7.8986144	Plakortolide K is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
71464634	-4.736696 9.48155 -1.2534101 -9.472005 0.41180858 -16.76107 -5.0753617 4.946375 -8.265046 0.19803937 7.3460207 -11.185262 3.3266568 4.423924 2.9933922 -5.5006895 1.8206698 1.6112396 -16.58841 11.010035 -13.628856 -7.5559316 -1.7618176 -11.86469 -4.071948 -0.3362495 3.9660466 9.713012 -6.996857 -10.360131 -2.828058 -5.9092546 4.1373105 7.3020945 3.3423934 9.267306 2.037508 7.436104 -1.4510747 12.479668 -3.529913 2.1058388 -0.91134536 -4.353013 -12.449814 -3.7548747 7.867652 1.9451917 -3.7547984 9.703159 11.466595 5.0937853 2.8702843 7.467334 3.314192 -4.2723064 2.664678 -3.774019 -5.731484 -3.4427123 -4.098193 -3.2788079 8.218968 5.2675514 -10.296009 8.857615 2.2883852 3.954028 -0.69691724 2.2694356 -0.74168754 12.207455 -9.759541 -1.5020251 -5.630063 -0.008382842 -9.487322 2.65713 5.3518066 17.416153 -5.5145526 -5.170494 -1.8226995 8.047245 1.9644897 -4.741616 4.1179547 2.746673 10.1208315 -0.021851778 -2.5763538 -3.6590912 -3.5326536 6.7480016 -0.80146044 4.19679 -1.0856013 0.34509277 -15.537616 0.7182255 -1.1307077 -0.51035976 -9.906712 -9.197314 5.6297464 -6.0272117 -0.54815906 -5.7188644 -1.2696987 7.5105042 -5.3447304 -14.214633 -11.838712 0.74524426 7.9042516 -7.709239 10.25725 8.340154 4.0503025 12.909467 3.822622 -2.6043758 -11.592723 -0.44019607 13.723753 -13.43625 14.453172 16.107723 1.2492156 4.7629604 20.220964 0.49814352 -15.487334 9.226669 14.29455 0.55427223 -7.164668 -10.340996 14.011006 7.1215324 -6.036549 -3.5213056 2.0849771 12.011115 20.47409 -17.047556 -1.754235 3.9663248 -13.554135 3.0887005 10.890061 -4.4096384 -20.138962 4.557191 -2.0032973 -1.3773187 11.756525 2.2762363 8.559487 -12.935998 -9.511553 1.94281 -5.887974 -13.439043 6.420683 -13.454674 19.755398 6.4098153 -5.6187425 -2.6575952 -7.5918117 5.233392 8.76334 -0.51168305 2.854776 -8.02908 15.749186 10.075833 -15.594398 -16.672464 18.416492 -4.516107 -8.371706 3.204154 13.1290045 2.2277257 -11.857884 6.3979383 2.512832 5.9168406 18.8717 5.687837 3.0030735 -9.303025 -8.49051 0.68260545 8.541391 2.4497373 -0.70023584 -5.756358 -3.652259 -16.0444 5.469115 5.2149453 -1.9327965 0.024088398 8.62736 2.2547188 13.310865 8.664042 1.5284907 9.806789 2.123766 -0.15509062 10.228226 5.154738 -12.404858 3.619336 2.522324 -3.120344 1.3564101 -3.2234197 -9.85845 -0.4058163 -18.372011 2.1413126 1.7286382 -0.35586888 -4.4360533 2.5960033 1.4910275 10.731456 -5.4876294 -5.4945893 1.050187 1.7434617 3.2592359 -0.06990835 0.18628277 1.3552773 6.5009475 -4.294209 -4.3444734 -2.6494155 2.6542594 -8.416679 0.5946427 -0.09983423 -9.020008 6.7159767 10.027172 10.183809 0.4925333 3.3243334 -11.64682 1.0389264 13.009221 -10.031392 5.5961018 -5.44919 0.33416292 -9.092141 -8.61797 3.8690243 -6.3332167 0.75342906 3.796686 5.543264 6.9814334 -2.0833237 0.5418421 -1.0830828 3.412007 15.697051 19.040276 -7.9414988 4.137629 6.090368 -5.414218 -4.988353 -11.491987 -7.3947306 -7.259979 11.881282 10.579834 -5.6530285 5.830339 2.2449465 9.281064 -5.5399218 14.699855 0.3051852 12.349794 -9.632636 -1.3187376 -8.207222 0.85019875 0.88163024 6.75773 6.434884	Asp-Trp-Trp-Val is a tetrapeptide composed of L-aspartic acid, two L-tryptophan units and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-tryptophan and a L-valine.
3001028	2.3262148 4.8659205 -3.1030183 -0.87454367 -1.4173055 -7.612905 -5.8943014 -0.03006515 1.3770326 4.290894 7.4054666 -6.294803 -1.307613 12.19601 4.2099133 -0.58408546 6.6471605 -0.8973913 -9.385988 7.5406756 -7.519532 -4.972506 -5.2905087 -4.087534 -3.7347252 0.36334693 -1.092449 12.285576 -2.9408748 -2.729149 0.05532293 1.3519776 1.4309423 6.09534 5.479729 1.5913112 -0.9374109 4.8104377 -3.3936636 -1.5873474 -5.0041203 2.5438073 8.083278 -1.2293831 -0.11863151 -4.7061205 6.2150464 -4.4431143 -2.6543343 5.8516755 5.0012636 -1.1285315 4.9917955 1.455832 -0.16473584 6.1190653 -3.6920974 2.8765554 -2.825778 0.016861293 2.0967374 -2.1938121 -4.8027115 4.5021815 -3.4242296 -0.42975497 1.2692558 3.0473442 2.062277 -0.6095298 -1.024128 1.7819793 -0.29119495 -0.9516908 2.5124836 -6.4621315 -5.7324634 10.925589 7.5808578 7.550681 0.38921502 -4.1813045 -0.6995022 4.8043447 1.2747829 -5.771458 -0.003286481 -2.7688837 12.089073 -5.158318 2.5345995 -4.4667377 -5.1295404 2.4586 -1.3454626 2.9712873 1.3606693 -1.1358534 -4.997207 0.47397116 -2.4805746 -7.8569913 -9.255551 0.8412694 6.425071 2.6593437 -5.784655 -8.732135 -2.8630226 5.992235 -8.992321 -0.23140475 4.026444 -1.7738355 7.171237 -4.7154217 1.6494833 0.41349837 2.7586637 8.513074 3.3938696 1.8279899 -5.3845387 -5.250133 10.092391 -8.933289 9.656506 3.3565052 -2.8546417 6.400381 3.9413843 0.6340963 -7.965736 2.487003 8.054848 4.3671145 5.464658 0.50283706 4.3160996 7.2991457 -6.662144 -0.031743146 0.32374772 3.6446552 4.704876 -2.6791098 -5.62472 3.7456892 -3.4552326 1.0715393 2.217308 -4.4967494 -5.076308 -0.281842 1.4020685 -0.49849164 5.816985 0.2809188 3.645021 -4.491655 -4.178593 1.1954435 -7.96369 -1.2613938 -4.357333 -3.5873938 8.072253 1.5281662 -3.9826412 -3.6677465 0.10754745 1.5153486 3.971055 -0.5945934 -1.6978377 -2.20207 1.2035476 5.884854 -2.7853813 3.5057633 0.78345835 6.476364 -7.392865 -0.8063215 5.079418 0.20193009 -2.1954384 1.0709248 0.81098115 1.8964531 7.313703 3.3174539 5.685903 -2.0929735 -1.5628871 -1.0499766 6.5579367 -0.27990574 -0.028810574 1.0879574 2.4445007 -6.058771 6.1576757 5.4988756 4.6027746 6.032769 0.29779997 -0.41826683 2.051192 6.0514617 -2.4260888 1.4687916 -2.289994 -2.0095942 4.7549562 2.8938167 0.19766335 -3.3698363 -3.1861768 -0.40689605 3.478639 -7.803421 -6.660444 -0.24510151 -0.98748595 -6.549515 1.6470835 0.1924887 1.4307332 0.98665375 0.5771748 4.4556556 5.388942 -0.9424197 -1.0619733 2.1080134 2.592183 1.7615743 -2.1276805 -4.6367006 -3.5520244 -5.8257885 -4.605207 1.9898698 -5.3074713 -1.6324134 5.0774064 2.2276201 -2.709038 -3.3314462 1.2753376 4.880337 1.6392969 1.5135866 -4.245885 3.7723567 5.3818154 -5.3526587 1.5567701 -1.4903183 -4.463428 -0.44753182 -3.4181836 1.7662772 -8.996791 -6.2418942 -0.7992129 -0.47909874 2.7209039 3.203867 0.26712152 -3.2589316 -2.8159003 10.85985 10.494192 -3.6725879 0.48670554 -0.632738 -0.67528576 -6.5386224 -11.012303 -7.9449196 -3.0226371 5.446903 4.404476 -8.6546335 -3.482704 -1.8335085 10.388167 3.337978 2.0483243 -2.742324 11.694846 -0.8603039 -0.69395167 -7.279696 1.4017696 -3.4073873 2.3266306 5.834642	Estrone 3-sulfate is a steroid sulfate that is the 3-sulfate of estrone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid and a steroid sulfate. It derives from an estrone. It is a conjugate acid of an estrone 3-sulfate(1-). It derives from a hydride of an estrane.
25104578	-1.2610844 1.6873696 -3.0918322 -4.354894 -5.979356 -3.264081 -1.9439167 3.4577413 -0.44782996 4.299332 7.2888865 -5.848584 4.1187253 10.361309 5.156747 -1.8016504 8.828646 0.6834545 -12.417871 0.5858618 -1.8658609 -6.7109857 -0.31530285 -7.158707 -1.8700497 -3.5509963 1.2448616 11.521772 -3.461534 -4.00697 -1.8525548 -0.0057974225 2.9661565 5.2833543 4.9357114 4.5735154 1.2663321 2.3676548 1.2747262 -1.8680756 1.5688145 -1.6545441 0.25635692 -8.567226 -0.81485915 -1.3395227 5.9088044 -2.739187 1.1209353 6.5382476 7.060192 -0.9520556 4.4656596 5.940529 0.014045998 4.1505833 -5.855293 -3.5790477 -0.85726285 -3.5592039 -0.88629174 -2.0188115 -1.7735587 6.0200596 -2.665711 0.48477393 3.5538523 1.7449208 0.739251 4.832997 4.801918 1.8352342 -4.486489 1.7519466 -2.0196686 -3.4502501 -8.097101 9.296152 8.979483 6.014602 -2.525345 -1.8535837 0.33148324 4.2774053 1.5745986 -1.0908964 0.55115765 -4.361479 9.47422 -3.97854 -1.737116 -3.0990646 2.0685747 1.2987882 0.17294599 1.9363028 4.310494 0.43549374 -1.7278461 1.1674681 2.4393501 -5.579361 -7.66137 -1.7897959 2.7763605 1.4070666 -1.304547 -1.153198 2.4867895 0.9970238 -4.7682276 -2.7844212 -5.7426624 -2.836653 1.518079 -2.7414026 -1.2027915 -1.828037 4.343614 9.103948 4.1290894 0.057111263 -1.265285 -1.3315029 4.8681407 -8.640212 5.943126 5.3268523 -3.3503757 5.0438166 4.3754272 -2.927167 -10.177082 -0.21387759 10.718596 3.082946 -0.7550811 0.39084172 9.208071 9.104846 -7.108391 -1.684102 -2.9192872 6.3397245 8.962014 -11.367379 -5.200158 1.9793911 -10.0087385 1.5304615 3.8780026 -3.4462173 -16.779503 7.0170383 0.10234262 0.69559395 4.887052 5.796535 2.2445056 -7.1324916 -3.3297703 3.7801886 -2.6891403 -4.581537 3.5055184 -2.342648 8.365465 7.041186 -3.2285569 -3.8611114 0.092440024 5.009152 2.8244386 -1.9892321 -0.801867 -3.1907485 7.49916 3.142078 -2.7542422 3.5106645 3.7749593 -2.5916553 -7.5192585 -3.0626364 4.174931 -2.1583633 -8.350855 4.432597 -0.31143904 0.56642723 3.7643063 5.6447377 2.801777 -1.7895515 -2.7438192 1.2603371 6.574695 -3.3852751 1.0539014 1.5516508 0.94232035 -6.7345996 3.8144743 3.3850567 -2.627816 -0.47533852 -0.7697417 -6.7168913 4.218681 0.1466296 -0.33935606 9.014277 0.9088544 -1.968183 5.016287 0.15936163 0.45114 2.9912395 2.9124193 -0.21336532 1.8917261 -2.399302 -3.1514149 1.4822177 -9.941194 0.10505659 2.6107101 -2.2364273 1.2373658 -3.521081 3.9470296 7.149199 3.9277723 -4.6964073 -0.85247374 -0.1787613 -0.5057335 -1.0919081 0.054517776 -6.4651546 -0.6178207 -4.036964 -3.2650642 -2.0841925 0.087994486 -0.45145157 2.6256754 -1.5789496 -3.4820526 1.6087363 3.0618155 6.256409 3.4095418 2.0090122 -0.73667675 -1.8599334 3.8210628 -6.3089085 0.69305444 -3.9628775 -0.7759332 -6.4084177 -7.8633327 -0.17613633 -5.647857 2.2187529 4.9992237 2.1754966 2.806569 2.2724369 -0.45999068 -3.0089502 0.31432799 10.787483 5.586836 -0.84879 2.3244772 6.461263 3.2268295 -3.8662777 -13.37761 -2.726847 -8.216911 3.7915936 7.11508 -5.6254764 -1.4101844 -0.70124733 9.497491 5.544822 2.5457935 1.8630319 8.445215 -0.5070019 0.7133309 -6.707364 4.9445934 1.386427 1.7628515 4.696579	3-linalylflaviolin is a hydroxy-1,4-naphthoquinone that is flaviolin in which the hydrogen at position 3 is replaced by a linalyl group. It has a role as a bacterial xenobiotic metabolite. It is a member of phenols and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 3-linalylflaviolin-2-olate.
25137934	-1.5260828 9.909039 -5.3538165 -4.0357547 3.1821463 -13.032616 -13.6438465 6.7167683 -3.370726 5.362311 12.902195 -13.376907 -0.5246358 18.974642 7.5220017 -6.2647343 4.981384 2.2796059 -14.610341 9.150037 -9.544573 -2.4249647 -3.8495464 -8.3506365 0.1308424 -1.3668222 -4.307196 13.07549 -7.238003 -8.148739 -2.4817166 -3.3732429 4.9048185 6.615528 0.639228 7.99806 1.9566746 4.728031 1.0846553 -1.0220473 -4.2059126 4.276691 3.2785063 -5.2896886 -3.539393 -4.971792 15.072385 -9.520321 -2.3407342 2.3154898 12.090105 -0.9417168 6.8680983 7.591748 -2.7890067 0.5433693 -7.787573 -8.372715 -8.311378 -1.7728692 -0.19743577 -2.6219053 -5.4130692 1.1237805 -2.5310392 4.0660253 -0.9256321 1.4978299 -1.9054525 6.3210306 2.8157706 -0.6931984 -1.136201 -0.33862793 -3.1905835 -4.9449277 -12.602273 13.961052 13.508543 14.456768 3.4863439 -8.938732 1.6474144 3.509302 -1.7641271 -1.5756489 -1.0387326 -1.5255646 17.548765 -7.667344 -4.689115 -9.958433 -1.4665456 0.6454216 -0.8573851 2.928676 3.6347349 -2.8949397 -8.558231 2.4857836 -6.251558 -7.8929677 -10.309779 -1.7661327 5.0333304 1.7961186 0.16416676 -11.994975 1.9203347 8.13231 -9.1044235 -3.7054894 -6.908709 -5.0098443 12.348757 -1.2988708 5.6605487 0.53693646 3.6068394 12.193222 7.6746335 -4.1350656 -10.000756 -4.5390964 14.571136 -13.255251 14.693149 8.211869 0.5718323 6.8524084 9.038794 0.94901395 -12.15094 5.2383733 14.554328 7.6391716 1.8433478 -6.3227215 5.4002705 12.94814 -4.928508 -0.6952622 1.0053205 6.137003 16.752651 -7.377849 -5.198584 7.103611 -8.073514 0.52683634 16.159456 -9.223615 -17.08196 -1.0004237 -5.5288634 0.40484253 6.225175 0.11016534 5.0105147 -11.077918 -2.9986815 1.1387571 -11.657562 -2.918276 11.105596 -9.272586 17.372055 5.4957495 -6.946679 -3.9141347 3.8721955 -0.71647024 12.592621 -0.6205094 4.778844 -2.9588807 7.754144 3.481713 -7.0367346 2.3804994 9.613135 2.8163464 -10.103418 -7.2224708 6.822079 -1.274413 -11.9534235 8.497636 -1.9632347 0.99880034 16.710442 -0.5139895 3.3813262 -1.039756 -10.173737 -4.897047 5.9910607 -0.42289412 -1.9314843 -2.7894554 1.1533712 -18.514612 4.4605937 7.7209306 2.971987 7.327304 1.8081405 -3.7893426 11.388739 7.878036 -4.512807 10.2019205 4.852881 5.43792 7.787605 3.4611332 -2.6614876 3.8096895 -3.224987 -4.5333023 5.6184373 -15.25295 -12.985939 -4.785925 -10.067339 -3.352881 12.464523 -5.7027774 3.6698596 -8.660923 4.401076 15.308805 4.0646424 -4.44074 -3.5947907 1.1071887 -1.2381468 0.33624795 -0.16328894 -1.0903128 0.153759 -14.049384 -10.669357 0.87689304 -2.1074955 -4.4612403 13.974548 0.9527335 -7.065868 1.4449944 3.9619632 12.7393265 10.730767 -3.4520843 -8.547195 1.0500457 6.6790967 -6.6393867 1.1036893 -13.493271 -0.7822297 -6.760835 -9.94161 6.7091208 -11.157667 -4.262682 -5.6417127 4.265372 1.76208 8.015485 4.7972937 -3.471304 4.3173814 19.257946 17.689802 -6.462749 6.3370976 4.9539967 -0.8327561 -3.8985608 -13.463758 -12.047656 -9.693132 11.941065 10.257216 -7.5306544 8.007613 -2.2573183 8.372122 0.31033236 6.1355867 1.8496709 12.891853 -5.354185 6.4845314 -8.482093 1.0668344 0.8653952 3.0779588 9.114262	Cascade yellow is a pyridinium ion, an arenesulfonate oxoanion, a pyrrolidinone and a member of 1,3-oxazoles. It has a role as a fluorochrome.
51351741	-3.2082126 8.215402 3.613011 -0.11981421 0.36142838 -22.590965 2.6505134 -2.062927 14.194477 4.2479544 -1.9545501 -5.5607705 -12.790306 11.420655 6.436328 -1.2627805 7.233509 -9.595992 -29.0018 12.5061455 -7.0459795 -17.861639 -11.560222 -4.235652 -11.076407 3.5001209 0.88489854 6.6996446 2.8916109 -6.4824905 2.875263 -1.2403023 2.8943117 9.834954 21.119862 -1.1126964 -5.8034368 10.880006 1.1566732 -0.35589913 -13.457764 3.7076674 -2.8696783 0.59228766 -2.7190645 -0.6693306 -1.3846043 6.811691 -0.0042678863 24.129128 7.273531 -3.5186014 11.391723 -1.0672357 17.721819 1.8125308 -5.5361905 11.230021 -4.3314724 -0.77234125 4.314526 -8.203328 0.3798561 6.6262407 -6.441339 -0.730543 4.159643 6.375295 -1.5500197 -9.999625 0.32188413 4.7365303 -11.558773 5.734513 1.1199565 -7.9925776 -18.999012 13.275182 -0.79874265 3.3560278 -10.890974 -7.3646383 -5.276136 3.4711795 5.516084 -2.199114 10.048409 1.2325872 7.632345 -4.358378 -1.9917719 -1.1424769 -1.0728587 2.1877449 -1.8022189 -5.132464 8.703329 4.2925797 1.991751 -4.940344 10.793285 -2.5123496 -14.652752 0.19161175 12.881709 5.8255415 -0.76513344 1.8648224 0.99776673 4.0422554 -8.72191 7.5979214 5.765706 -2.6816509 16.426825 -11.392879 -3.97999 5.6215763 11.902457 7.9565997 10.466267 3.7907221 -12.227213 -4.524784 5.99014 -22.461212 18.129423 8.004264 -15.878774 8.46639 -1.1029186 3.6247256 -13.433758 17.707745 24.486246 5.553395 6.2513647 -4.2352586 15.2551155 15.9169 -9.515842 -0.016456785 3.9714627 3.1060107 23.07629 -5.2825193 -9.521379 16.952883 -14.866413 2.250846 10.350116 4.657006 -10.399937 4.445634 -1.1063253 6.0471587 20.670355 9.437395 20.662746 -6.256291 -19.334936 2.920279 -8.140274 0.16149838 5.762812 -2.0780866 31.694761 8.683139 -11.472007 -1.2253145 9.808236 13.853008 7.416019 -1.5614171 -3.6650958 1.5263557 11.204096 12.460294 -2.872304 -0.852739 -13.454776 2.166715 -11.581341 -0.66319364 0.24340506 -5.7919855 3.4596689 -8.897321 3.3973162 -1.6439724 6.732984 6.3423944 2.9318 7.888851 2.172098 7.2907734 1.5902287 0.83961445 2.396759 2.1700141 2.4311917 -0.65343755 6.4358907 15.210712 6.0835276 -0.23347205 -3.865496 1.1728673 -0.08318645 8.763517 2.734216 -2.8090725 -9.348367 -4.5867066 -6.701156 9.036694 -0.5035622 1.4598203 3.8813026 -7.665724 -2.8044646 -3.2750125 0.9992085 10.218384 -4.014519 -11.903834 -10.9685335 2.1766918 6.5619926 3.5774057 1.0886145 2.883187 4.289171 2.874798 -4.083523 0.60983086 12.393992 -0.8295727 -15.144758 -7.2966094 -5.4545026 -2.4311419 -2.5678074 -1.0761213 10.123282 3.5757058 2.3053722 -7.9458137 -2.150672 -4.6932945 3.9727814 3.6265004 -8.33335 8.378339 8.490135 10.383764 0.036086336 -16.258694 -7.2812467 6.2232013 -10.202144 -4.8778253 2.1131544 -0.61982274 1.8042463 -3.4938054 8.139816 4.6950154 10.574911 -0.6266045 1.1899694 -0.873139 0.3416598 0.23626065 16.576231 15.21211 -1.4868425 -7.196272 7.382953 7.0722575 0.42996663 -4.5520477 2.426699 1.0696502 10.121025 -9.502974 -7.719747 -6.2369356 14.025201 4.598779 2.6057208 -6.670733 19.282677 -2.2809563 3.4569583 -15.798628 -2.251526 -5.345501 7.9018793 3.5404704	Alpha-L-Rhap-(1->2)-beta-D-Galp-(1->4)-beta-L-Rhap is a trisaccharide composed of an alpha-L-rhamnosyl residue linked (1->2) to a beta-D-galactosyl residue which is in turn linked (1->4) to beta-L-rhamnose.
11953817	1.0520468 2.8862352 0.4019202 -1.3635106 -0.881228 -2.8164902 -0.94151366 1.4188089 -0.7455406 2.0217528 3.019031 -2.013303 0.62854755 -0.072151214 0.70588607 -1.3371847 0.36287212 -0.05316102 -2.715316 1.976783 -1.7510382 -2.3887408 -1.060292 -2.5022223 -1.8006959 0.5977249 0.44730335 1.9372017 -1.3092872 -2.000871 -1.7833662 -1.4800344 1.0185808 1.77006 1.7013692 2.5658586 -0.85391253 3.1077976 0.58919114 2.563389 -1.8514977 -1.2401513 -0.23229602 0.42082265 -1.1891055 2.088248 1.5099788 -0.7293704 -1.9517256 0.07941048 2.625689 -0.10211632 1.6664894 2.738835 1.4465626 -0.24514991 0.03338511 0.12575983 -1.0524204 -0.61200583 1.3269237 -1.8112938 0.23816818 1.008034 -0.1989522 0.9509335 1.6192013 1.0331985 0.39537883 -0.95592904 1.5830579 -0.025486927 -0.92638355 0.14383571 -0.8870069 -1.8870124 -1.1389987 0.8152452 2.1582136 -0.06933102 -0.7530195 -2.6646526 -1.2712464 1.091322 1.2003751 -1.9276723 -1.4063504 1.634225 1.2133898 0.35287565 -0.100644104 0.77809393 0.8284338 0.77741206 -1.130061 0.5445951 0.9942186 -1.7550311 -1.0135387 -0.028702259 1.1840649 -0.08335228 -1.9648708 -1.4105476 -1.6435131 -0.23938572 -0.67941463 -0.4115557 1.6228064 0.89943874 -2.084169 0.029840088 -1.1262852 -0.46156645 0.059666634 -0.38477036 -1.9118702 0.37047285 0.46177658 2.1764293 2.3529096 -0.27707878 -1.3329597 -2.0062907 1.759973 -1.8300683 2.100851 2.3541117 -1.1338224 0.57196254 -0.0960519 -1.7308624 -1.8283838 0.88732 0.77107286 1.0067486 1.1840267 -1.9101067 4.4535685 0.47432292 0.5011603 0.10706708 0.17676555 2.0912519 3.3293154 -2.9233723 -0.9749693 3.466666 -0.4638952 0.3652776 0.38538867 -0.8638299 -2.5609972 -0.99657613 0.6453149 0.84051055 2.1624277 1.7137133 1.9231141 0.4787602 -3.330523 1.2018173 -1.1341579 -0.5622153 0.8461235 -1.7433679 3.2699633 2.2373025 -2.5017698 -0.39880657 0.780555 1.8573377 1.6285682 -1.1085002 0.86640173 0.29840755 4.63638 2.2393792 -0.754738 -0.34693888 0.7706833 -0.9064964 -3.0973763 -0.4257185 0.80562216 0.97292155 -2.7454433 0.4946835 0.7074137 0.793453 2.6728606 3.3063912 0.15801926 -0.7505853 -2.6525872 1.2557504 2.5208206 0.13331145 0.60135186 -0.35863796 -2.5299308 -0.76688164 1.5016737 2.0477777 -0.37328583 -1.2708867 1.37724 -0.5894755 1.5147127 1.7043865 -0.7376413 1.7319082 0.50214154 -0.72558606 2.43734 -1.8363036 -1.2224668 -1.4761847 1.4123129 -0.25925958 -0.070994586 1.5550079 -1.7114139 1.0774347 -2.2054324 -0.45127636 1.7945267 -0.5403649 -0.52829564 -0.8257913 0.5737329 1.4388839 -0.056037735 -0.13564432 0.57429343 -0.23860547 0.14071459 0.16601703 -1.0915103 -0.43226486 1.0837942 -1.2608354 -1.2901119 0.36958724 0.8707255 -1.0010566 1.0381968 0.50788003 -2.2683458 1.1828151 1.5636891 1.8581935 0.5132073 0.028859315 -1.1463679 -1.7577937 3.012675 -2.1388402 -0.33148903 -2.5947602 1.3038899 -2.3054793 0.042719506 -0.43678543 -1.0738479 -0.09156579 1.6427516 0.2353467 2.0928972 -0.17720339 -0.27046266 1.1067297 2.8062837 2.9229107 2.4270873 0.369279 0.9838003 -0.33344525 -0.17314091 -1.0758829 -2.5727818 0.52928865 -0.6878376 0.031062856 1.949821 -0.64848095 0.07849393 -0.044345118 1.3834308 0.76267135 4.0118318 0.0665883 1.1549592 -1.4956378 1.7568139 -0.74450505 0.0044554733 -0.016270407 2.934475 0.9047871	3-aci-nitropropanoic acid is an aci-nitro compound resulting from the tautomerisation of the nitro group of 3-nitropropanoic acid. It is a conjugate acid of a 3-(dioxido-lambda(5)-azanylidene)propanoate(2-) and a 3-aci-nitropropanoate. It is a tautomer of a 3-nitropropanoic acid.
4169	1.1881101 4.359531 -1.7643148 -4.2621627 -0.40689623 -1.2685939 -4.4802547 1.6271348 -4.23136 2.1661308 6.132301 -5.116468 2.222666 4.918905 1.3155065 -2.983567 1.4407107 -0.34298858 -8.152104 4.025447 -4.0235476 -3.2381938 -1.1576302 -4.483094 -1.2923223 1.1350777 -0.6912652 6.5832577 -1.1977737 -6.590289 0.43405944 -1.6610584 -1.0767366 5.7323112 1.8583331 4.727405 0.06348147 6.2268744 -1.200581 1.0085814 -2.011611 -0.11286558 1.5859525 -5.5341396 -2.0207515 -1.0695719 4.2888875 -3.719537 0.23227142 3.4108884 4.8865013 -1.0227051 3.815581 3.3104868 1.692454 0.09196409 0.5961905 -3.8723788 -4.4182973 -1.2231243 -2.0248213 -2.6035342 2.1894672 6.2905054 -1.479321 1.8020209 0.7707152 -0.35395646 0.5018538 2.1049337 -0.76775527 1.7862749 -3.8193269 -0.46336663 -2.3460355 -0.34455058 -1.9657562 3.802804 5.8732347 6.548165 0.21169405 -0.4624774 1.2407703 1.7720349 0.15669027 -1.8288534 2.7425303 1.9855402 8.094452 -1.3131253 -2.0544717 0.5491276 0.23759015 0.71677065 -0.65827674 4.345551 0.36804637 1.7133532 -0.20312081 0.712829 -0.12407238 -4.3258414 -4.346819 -1.6229403 -1.0333488 0.6347569 0.8553626 -4.891998 -0.93447196 3.6432097 -2.5403755 -3.7981164 -6.235775 -2.2834337 1.2918009 -0.3791771 3.1020074 3.8417542 -1.8628815 3.8687341 3.31465 -0.49976993 -3.1656609 -0.75658596 4.4570374 -8.377785 6.292246 3.2021813 1.9429727 4.24073 8.887563 -1.8704202 -7.7710257 6.0976944 4.5192933 2.5711963 0.19321707 -0.051190883 5.5547404 2.9442165 -3.6240838 0.46651962 -3.902933 -0.6909127 5.443768 -8.768044 -0.68957025 3.5109794 -4.6167793 1.1166477 2.81093 -2.465372 -7.6086526 1.4766841 -1.0851328 -1.6563106 3.5609272 2.006301 2.6445317 -4.205707 -4.2300725 -0.74112827 -5.89699 -4.0570974 2.8883758 -2.3209229 7.639669 6.3616314 -4.7984624 1.6083826 1.8522916 2.2060795 4.330136 1.5419921 0.5762812 -4.300914 6.24148 3.8746607 -5.5037465 -3.4149435 5.2595463 2.511179 -2.7817845 0.24745534 3.2016757 0.82921386 -5.6278615 6.4207754 -1.1211557 2.0763874 3.8262281 2.6125417 -1.1321721 -2.1488693 -0.5505163 -3.8590775 0.9154902 0.73103774 -0.18450217 0.5752743 -1.0435479 -5.095716 0.9313213 2.7359817 0.32768038 0.04668034 1.0823765 0.83296865 2.4315882 3.3639727 -2.3621483 3.6862226 3.4674067 -0.13763168 2.3916886 0.98857105 -3.4964492 2.653158 0.72341454 -1.3851781 0.06202352 -3.3253338 -5.234137 0.8066158 -7.4117994 -0.18378168 4.770793 -1.9167191 0.11353636 -1.8564274 4.6697164 6.188813 -1.2726773 -4.413659 1.3600636 2.4061818 0.92179155 0.04922033 -0.9648537 1.0914098 0.848045 0.19270837 -0.23670603 0.45158577 -1.5932423 -2.9333603 2.890123 1.1386673 -4.0913196 1.3872977 0.7038837 2.38005 3.1508236 -1.5615709 -2.4299908 -2.4290369 2.6084971 -1.1487833 0.75363606 -4.032516 2.3338506 -1.0745709 -2.541161 1.7437398 -0.6608647 0.59749496 -0.5026113 -1.016703 1.0305028 2.0570972 0.16560353 -2.4239447 2.1339307 2.8462625 8.0232 -4.4511685 0.86430866 1.8216743 1.3050706 -1.4643933 -5.8475924 -4.103114 -3.7869697 5.1460676 4.2019806 0.099514216 4.6017647 -0.51563114 2.7451565 -0.2697456 3.551204 1.7941606 5.9435654 -5.0994844 1.442511 -4.614472 0.66821164 3.7948296 0.9032373 3.743541	2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide is an organochlorine compound that is 2-chloroacetamide substituted by a (2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl) group at the nitrogen atom. It is an aromatic amide, an ether, a member of benzenes and an organochlorine compound.
13676	1.4231098 5.2459073 -0.19912145 -0.578099 0.8568705 -1.9488305 -2.5522275 1.1991689 -3.7858918 3.0400302 5.819792 -3.55109 3.1363888 2.8052065 2.2582672 -2.3414736 1.3208666 -0.37316245 -5.434172 4.971774 -3.3352733 0.2772589 -1.7872148 -3.652836 -2.2999475 0.17059937 -1.5102708 3.881125 -1.3261846 -5.350866 -2.1077285 -0.66336817 -0.98686457 3.6293366 2.652353 1.5096692 1.3259075 2.0887744 1.8933265 -0.8184637 -2.1092799 1.3770558 1.7096109 -1.2715974 -3.9199555 -1.4548025 4.7299743 -2.5355587 -1.1154314 0.3410207 5.91669 -0.7018886 0.92652225 2.0886688 0.4040557 -2.3392165 -0.6408699 -4.1376376 -3.710437 -0.16450548 -1.10156 -1.8883119 1.2005447 5.809719 -0.07886557 2.2600703 -1.9968052 -1.2392629 -0.68804497 1.4232494 -1.8184772 1.2698314 -2.934587 1.4975693 -0.4146216 1.1594485 -2.7504148 2.8049498 0.8441802 2.5380526 0.51830053 -0.040440995 1.3640792 2.185012 -2.7680748 -1.0879636 2.4271035 -1.9096954 5.196554 -1.6550443 -0.30116963 -2.167688 1.243865 0.8909153 0.31427878 1.075771 1.7978462 -1.6064618 -0.36399037 -0.012709878 -0.7992054 0.60999507 -1.4566976 0.2821618 -0.29521543 0.66384554 2.560269 -2.9270399 -0.6719456 4.807044 -1.984397 -2.614768 -4.0258636 -1.4051757 0.8094059 -0.009257376 1.0755999 0.74497014 1.3097531 1.9480282 0.8892753 0.0003415309 -3.5059924 -0.3772943 4.5622344 -4.839304 3.785358 3.2940364 2.152472 2.8024404 4.8979554 -0.8476436 -5.22697 3.7833848 2.8900115 0.85406095 0.09315923 -1.2670238 1.6335508 2.9454036 -0.5493374 2.1222115 -0.35710675 1.674846 6.981324 -2.964982 -1.3404287 3.6362996 -3.1229355 2.8159528 4.463966 -2.1022651 -6.719687 1.1404753 -1.5018241 0.916501 0.3720681 2.466192 2.1476061 -4.9766803 -2.710967 -1.2826247 -5.1693234 -0.070013426 2.5005553 -2.369052 7.9178257 3.926245 -4.0832024 -0.10753814 0.549439 0.05517097 2.6574893 1.3021526 1.8168252 -2.4360237 5.3152237 0.6578074 -2.7894084 -1.1850996 3.2038167 1.3600435 -1.7093457 -0.21597601 2.4053042 1.6927088 -4.126015 0.6668863 -1.0933536 -0.33154756 3.5085008 0.9543475 -0.72207046 -2.8825176 -0.9479854 -0.6912043 1.9488657 -0.273121 0.40931314 0.018311247 0.70280325 -4.965622 2.1903985 2.7225323 1.2155529 0.22522832 0.27063817 -1.896893 2.8193862 3.0872774 -1.3991139 3.1427088 2.1045675 0.6851908 2.8234298 2.5645418 -3.2720585 3.4632442 1.9111766 -0.5954111 1.227611 -4.767245 -2.0525842 -0.71704453 -6.7523484 1.1038831 1.6369816 -1.8299737 0.7745032 -1.4122678 3.6011796 5.4447694 0.7563499 -1.5153933 -1.3258153 0.6888479 -0.29979703 0.069557354 0.74419 -0.39671072 1.2955648 -2.9621198 0.6816455 -0.3157298 -1.6773256 -2.0733624 3.2029312 -2.3591835 -3.4126496 1.6028271 0.7462818 2.5061388 4.4984784 -2.2296724 -0.18675813 1.0044761 1.1862227 -2.9006777 -1.4442072 -3.0785398 -0.5059736 0.471166 -6.1875467 -0.58049154 -0.17937487 -1.4639897 0.24609905 -0.35519323 2.889877 2.231841 0.9135218 -1.3894751 2.9914658 2.484315 5.9623523 -2.7202423 2.4185534 1.0528054 2.0834532 -2.2220232 -1.002428 -5.5339756 -4.504976 3.8060386 3.1254482 -0.06335553 3.116605 -1.617758 1.1073028 0.09733505 2.0355954 1.4027975 2.8370852 -2.3406029 3.458132 -1.8579254 -0.2600987 1.6106887 -0.40122485 1.6262664	Fonofos is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical.
112072	-2.305124 2.8548212 -0.35028255 -4.411355 1.9223511 -5.721333 -3.444714 4.8221617 -1.1267227 0.6758524 2.2966566 -5.4276505 0.23501348 1.9255089 -0.7074356 -2.5994651 0.6472569 0.5156141 -6.8838015 3.4598277 -4.990351 -2.7567735 -4.340862 -4.365817 -1.2340065 1.5439024 0.7740907 2.985487 -2.770548 -6.001852 0.93157136 -2.7649143 2.2672687 3.1357183 1.3917898 1.7052507 1.3013299 2.9744008 0.981673 3.4266806 -2.319364 -0.5902766 -0.41549513 -0.3131614 -6.637997 0.472863 1.1480775 1.2250652 -0.48746508 2.5239463 2.737139 0.15073249 2.082209 3.1183145 1.6841751 -0.91644865 1.4590586 -1.1738912 -2.5104578 -3.1922858 -0.8487618 -2.3052406 4.6684213 3.3178713 -3.3015742 2.135597 1.7082851 0.7183326 0.78909945 1.969122 -0.14437726 2.66169 -4.3096933 -0.16323489 -3.29874 -0.015024751 -3.6421685 0.941712 1.9528728 4.839416 -3.032484 -2.0152922 -0.35865232 4.1828723 1.5523258 -1.1918111 2.2234309 2.6068 4.8834968 -1.32747 -2.276569 0.0877817 0.19184145 1.796336 -1.339307 1.0809922 -0.051421203 0.4364816 -2.8928168 0.8145211 0.41698104 1.5846934 -3.2669308 -2.1751273 0.03166172 -1.7243375 0.83647454 -1.1770798 -1.0056008 4.43194 -2.195926 -3.1349256 -4.020815 -1.0178357 2.0866764 -2.247648 2.445179 3.4444387 3.0770452 4.1537366 2.1396992 -0.5694377 -4.1839395 1.08187 2.9899962 -4.574579 7.2898617 6.3693647 1.3680611 2.342292 5.507105 1.1594193 -4.7633457 4.940459 6.197735 0.6925663 -0.803059 -1.3435628 9.183787 2.5347154 0.3841521 0.02773644 2.2996716 4.371159 6.9487305 -8.053963 -1.995945 5.212957 -6.6041846 1.1443967 4.5449505 -0.9038695 -6.466444 0.67207754 -2.0311508 0.32897234 5.937319 3.4595451 5.8409743 -3.1342382 -5.682569 0.5648577 -5.5521817 -4.266259 1.4372617 -6.6600804 9.321211 3.0399537 -3.20385 -0.15015696 -0.5512892 1.1744552 4.550692 -0.21743177 0.495861 -3.470105 6.6478057 4.2751184 -5.651181 -5.651605 4.5515614 -1.8887295 -3.0383143 0.04951918 7.011928 0.61677843 -3.1144547 2.1282396 0.009011488 2.4990137 9.063703 3.1807015 0.33476955 -3.0591395 -2.0589316 0.07617874 -0.7752233 1.046813 1.159031 -1.3318816 -0.7576503 -4.046962 1.410408 2.3123193 -1.4748832 0.8191581 3.0320954 0.8679271 3.8351793 3.2815886 1.6231678 1.6498806 1.5681511 1.9824383 2.0224187 2.8050876 -4.347442 0.13641226 0.85635984 -0.062350325 1.2294749 -2.298446 -4.7424684 0.9765122 -6.909506 0.21304554 -0.8390789 -0.075512946 -2.660401 -0.0935678 -1.0391254 2.5497756 -3.9749157 -2.0482337 1.293721 2.5111208 2.7983477 0.7415298 -0.50473505 1.5924668 1.3672286 -1.6743661 -2.522747 -0.011545986 3.0374327 -2.7712903 1.732509 -0.30458167 -3.8386831 0.8467048 5.41154 3.7276783 1.4162084 1.0030026 -2.8382854 0.14517146 4.537394 -4.895351 0.0055212528 -2.8377607 0.93596506 -3.8164673 -2.121997 0.33742237 0.0056731403 -0.566282 1.0829518 1.602225 3.471715 -0.6227151 -1.0201209 0.3585106 3.2494624 4.402374 6.863354 -1.856268 0.036596954 -0.15200147 -3.9115016 -0.6988809 -3.0377328 -1.1747409 -1.339296 2.109376 5.4031 -2.4093742 1.0563271 -0.28545633 1.7471169 -1.026545 7.303059 -0.86363506 4.62646 -3.3948812 -0.5966964 -4.5908885 0.38013715 1.0484562 2.3441002 2.0246968	Anserine is a dipeptide comprising of beta-alanine and 3-methyl-L-histidine units. It has a role as an animal metabolite and a mouse metabolite. It is a beta-alanine derivative and a dipeptide. It is a tautomer of an anserine zwitterion.
56927689	6.654887 11.006438 5.902552 -13.847635 5.8831024 -11.134048 -5.451176 13.476905 -8.122326 7.0612836 13.579144 -15.063219 2.3999903 -7.4158826 -4.011732 -9.419144 -3.6891065 12.321856 -18.195448 -1.285935 -12.861012 -7.1049795 -1.081975 -24.727108 -6.4056606 14.655284 -0.20386207 16.684263 -13.076545 -11.044725 1.5386621 -10.910304 -3.3728652 11.139334 14.490924 10.381175 -9.473574 28.970665 -3.859891 12.734014 -7.0803785 -17.645805 -2.55587 -7.8508186 -20.74526 -0.62743205 -3.2033675 6.905066 -2.3437607 12.111026 17.873034 6.085129 12.39622 10.8745 11.677338 -16.095743 3.437228 -4.4881105 -2.1806333 -6.1845617 -3.3042715 -21.104063 3.1144688 24.454622 11.745809 1.922357 -0.48821294 -4.5699763 10.2535305 -2.421067 -1.3443203 -1.7129259 -10.80513 12.658731 -4.9736886 1.5911252 -5.302989 12.068748 2.3301861 4.7328877 -13.576408 -5.106945 0.011883631 11.672199 3.5145493 -0.4999748 10.541724 9.726522 24.691574 -11.042942 5.0118914 13.400329 11.162366 -2.7457635 -1.8315301 -2.3239434 7.4391294 -2.3915787 13.204917 14.175432 12.386982 11.238872 -10.049945 -1.9278929 -19.650333 8.19359 5.868948 -1.0159332 7.4219437 20.292358 -9.968237 9.028947 -16.25578 -1.0144509 5.8524833 1.1719239 -3.7953784 4.536332 13.056693 16.345888 24.764156 6.4198155 -18.004457 -2.1551359 8.542841 -31.28816 17.395048 22.29941 5.3946576 14.614465 23.044641 -13.054454 -8.776844 10.795844 15.351558 -3.357409 10.954505 7.1140985 27.735535 0.6429354 -13.056706 1.4660639 -0.6191472 10.043089 23.912449 -29.845959 -7.501647 25.223873 -17.403458 4.078429 8.904912 2.9851239 -14.4237175 2.9605799 -10.528874 9.1587105 14.406686 23.516996 30.6478 -1.8494939 -21.130999 3.9248073 -14.345505 -14.990872 16.16771 -0.22543001 13.885854 18.507069 -13.690316 16.11259 11.892721 19.05955 -2.954445 0.32034212 -5.510316 -3.774576 29.478117 10.558349 -21.854416 -26.778408 2.794429 3.7997682 -9.435608 2.0963588 13.318598 8.832361 -2.9215999 2.3022056 11.140738 17.200161 5.2742023 28.428461 -5.5063105 -0.6434864 -4.150314 1.4314277 2.159588 13.959097 8.3485155 3.8957982 -18.6731 -3.199266 8.230953 10.153807 4.5961375 -13.329168 1.8120505 2.0167692 0.4081038 5.465134 -10.343381 -4.0737042 9.3694725 -18.16321 -2.272267 -0.8155721 -14.1107025 -2.2334461 21.389626 -5.58495 -7.3819475 11.245526 -11.559769 9.953793 -36.04923 2.4758468 -10.390453 0.41773006 -13.391566 13.922376 0.40728027 6.5608783 -12.062866 -10.823218 2.7896874 1.7946262 26.086952 0.15812668 -8.59924 3.5198886 0.86227626 -4.5671716 7.3530774 -7.393763 8.481012 5.0348196 4.7363887 -4.2244744 -6.916927 15.016186 11.417789 -2.3222098 -1.358815 1.6200314 3.3575828 -4.3666043 10.406153 -18.912413 -12.077647 -7.993703 4.8790154 -10.830986 1.0701622 -10.474722 15.240235 -2.2110553 -0.64622647 -12.206236 15.223856 -7.254538 -10.906647 -5.5229135 6.1006823 2.4940863 5.583943 23.288214 -8.1467 -13.996582 13.877488 -6.358786 -6.554917 -5.330693 -9.813855 -5.953872 18.69077 6.5946617 4.3784027 -4.629932 12.24185 8.938553 18.397541 5.3643727 12.66765 -2.1551604 9.84225 -15.4618435 7.958895 -0.7471674 9.033379 12.122118	1,2-distearoylphosphatidylethanolamine zwitterion is a phosphatidylethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-distearoylphosphatidylethanolamine. It has a role as a human metabolite. It is a tautomer of a 1,2-distearoylphosphatidylethanolamine.
6438938	4.254973 10.440786 -0.42975676 -6.594541 -3.4865177 -8.298212 -5.5138597 4.247682 -7.978691 6.0480204 8.151907 -7.0256953 3.7661705 3.650501 2.3036933 -5.120355 6.278356 3.608734 -14.399549 5.726845 -3.5084014 -6.153787 -2.2022972 -9.275168 -6.6770444 4.436933 6.796535 11.165068 -6.0926585 -7.4781857 -1.7276978 -3.3628485 -2.4385724 6.5887327 12.128892 8.215259 0.6382488 5.513272 -0.4338979 5.149869 0.49402252 -3.3591034 -0.14226207 0.46716133 -8.742485 4.227132 -0.92289925 1.8462726 -3.472371 2.2708733 6.535655 5.576472 4.43189 5.913273 0.7744951 -2.8458724 -2.4086425 1.9236977 2.5404544 -5.4934807 1.5548806 -8.056953 0.5996566 8.3554735 -0.0332784 0.7364591 4.089473 0.2560373 4.5170503 -7.3428974 7.3847446 1.8976357 -6.5597234 0.76091343 -2.5315738 1.310144 -6.6192617 6.3800817 3.451946 4.897308 -4.6947756 -0.8367968 1.8760624 9.119599 1.6946118 -3.662099 -3.8490212 0.0058188587 9.13987 -4.340866 2.4980426 1.6886004 6.2770243 -0.29024032 -0.93384975 2.5985155 -1.6194198 -0.8164816 -2.740543 1.593528 4.5570846 -0.5981436 -6.870488 -4.7213144 -3.7072546 4.826356 -5.1767898 2.9524405 3.0359557 4.67164 -5.123975 -1.4149616 -10.4345665 -4.8296213 -1.4967152 -0.69723403 -6.3748045 7.534535 4.029764 10.006389 9.501546 0.35018915 1.8567284 1.9732156 6.2950115 -13.391953 8.601754 10.842219 -6.123907 5.396921 8.5472145 -2.7712994 -4.2937202 1.3324323 7.880699 -6.54987 0.56831497 0.19003259 13.727686 2.3814387 -1.6559439 0.8605992 3.4048462 6.8075438 8.611228 -14.57684 -4.425005 6.401575 -6.127095 -1.2163228 -1.4976833 -3.455307 -10.468629 4.037946 1.2913027 -1.3473904 0.9519967 9.081152 12.422644 -1.8660017 -10.94535 7.347285 1.2719117 -4.849934 6.748827 -0.8762212 5.942299 8.050407 -2.5592434 3.979943 -1.8876578 9.246861 -0.12924367 2.091582 -3.3596869 3.148048 12.611561 4.7114096 -5.3011084 -5.840185 3.5125518 -0.19794928 -10.088092 0.008762471 6.2932577 4.521859 -6.02999 -2.2808905 3.3718703 6.418127 5.4484315 10.569105 2.1685922 -4.8559403 3.641503 6.1407776 7.9976244 2.6487486 5.9161897 0.5388092 0.64284694 2.5636225 0.9852693 0.19276084 2.1220353 -3.9609654 1.8435453 -5.281425 6.2406526 -1.7820132 1.1484787 4.029363 5.6900644 -6.9238133 5.639945 -3.8483639 -0.93543565 -6.3014045 6.8052325 -3.2484233 -2.0805633 8.006176 -4.4920835 5.1634264 -12.773711 3.374369 -7.177233 3.1009786 -3.4639602 6.386141 3.4702144 2.209744 0.2295849 -3.6645672 3.5907314 -3.5257704 4.957888 -3.831911 -6.986084 -9.122595 -4.0102673 -1.6721604 0.43363282 -4.723398 2.276054 3.661807 -4.568498 -0.8326455 -5.1438985 6.845961 8.483918 2.3227932 -0.45949432 3.3929822 1.3847522 -5.8016477 10.292606 -1.1196595 -7.452504 -4.2833376 4.8866158 -6.8379865 -3.1750596 -3.232069 0.82607937 4.5960145 9.980592 -2.3549583 6.7661 -3.5704317 -3.5692477 -0.84528583 0.86795604 2.2299576 1.7946848 10.456056 -1.2670102 2.2693267 3.620201 -4.1289535 -8.474034 6.744373 -1.6636188 2.5801928 7.0372157 3.5612082 -0.6026785 -0.79811 8.397027 5.839471 6.6032696 0.55935663 4.737656 -2.5118597 -0.29556566 -2.2592902 0.59671736 2.0917974 5.1763897 2.3487055	18-hydroxy-18-oxo-dinorleukotriene B4 is an octadecatetraenedioic acid obtained by oxidative degradation of leukotriene B4, a process that results in the removal of C19 and C20 with concomitant dioxygenation of C18. It has a role as a metabolite. It derives from a leukotriene B4.
5748360	5.628843 4.8480554 -2.213647 -1.462162 -3.0708005 -11.842656 -5.6809206 -0.83081675 3.54427 9.23318 10.102306 -8.131308 -3.9306521 11.758965 4.887271 -1.3764172 7.883873 -3.8722277 -13.889567 10.314792 -11.464645 -8.492217 -8.243088 -2.1155725 -10.526768 -0.31413114 0.10541019 17.806448 -4.8429523 -4.471465 0.18380871 3.6317263 -3.2854815 9.349442 12.132609 1.4784161 -3.8613982 6.670496 -6.2383847 -2.1378355 -6.266324 3.0166838 12.691634 3.3932395 -3.4378912 -3.331982 7.311811 -4.080451 -3.750082 10.202421 5.870759 -2.0356236 9.023062 -0.10088606 1.3301965 9.539373 -2.9552698 9.10519 -3.4743564 -1.9344378 7.805899 -8.291394 -2.802999 11.421899 -8.611609 -1.1321771 3.1782403 4.0521717 5.346248 -3.4302208 -4.8020215 1.1737148 -2.9783828 -0.7727889 2.8281066 -8.618718 -6.647798 14.360085 6.693588 9.039668 -1.7369183 -2.9706948 -1.4453105 9.048875 2.0085404 -9.434098 1.2888496 -2.6281903 14.935165 -5.017675 4.895431 -3.729767 -7.196533 4.5477557 -2.110869 5.3785477 3.361517 -1.7221513 -4.370281 0.2924007 -3.2239602 -7.484884 -11.370747 3.0991013 6.6302924 4.5206165 -11.573758 -10.565648 -5.790559 8.408395 -15.692315 2.7347074 8.662301 -1.4198476 7.6385913 -5.1010776 -0.047531366 2.3355434 4.0280533 12.023415 6.026946 3.9923904 -6.9850783 -7.7624083 9.760496 -11.556366 14.135197 2.4587858 -5.7355227 8.451423 4.658254 -0.3702435 -8.786098 5.5448008 6.5716853 1.5970061 10.9911175 1.7505214 7.7251463 7.6710563 -9.78812 1.2593652 0.5515113 2.3018327 6.0004954 -3.5853763 -8.897998 8.984694 -4.0171432 -0.24736935 -0.5540805 -4.6380167 -0.7685398 -1.0013001 5.9506097 0.05406311 6.562603 3.1132116 8.012354 -2.2158737 -8.201768 1.3627694 -10.249227 -0.50380296 -12.236041 -3.7437584 12.528757 1.1698675 -6.6256557 -3.8109937 3.1573105 5.4129386 3.6471007 1.190784 -4.1099424 -0.80410796 3.8698502 12.570787 -2.8988674 0.7973505 -4.4358883 12.9952 -7.154812 1.1234443 6.578505 3.189421 1.1489589 -1.4155866 4.933022 3.886783 9.343885 10.220646 8.145871 -4.125566 3.0812142 -0.34913525 9.047642 1.4158257 1.5588759 3.2909043 2.1530406 -2.5514514 11.045023 10.117689 7.40459 9.357083 1.7335818 1.8217661 2.277533 10.35655 -2.6484628 -3.9497123 -8.802362 -5.0008707 2.2052875 4.4269953 2.3845115 -7.117219 -4.0610723 -0.29549688 1.8600742 -6.736167 -6.704403 1.9252918 2.4257982 -10.42143 -4.9916835 4.36674 1.5731828 9.383822 -0.44004396 3.0967035 5.7879333 2.2743487 2.117996 3.261623 7.1141562 2.2811396 -5.5100136 -8.780717 -6.310787 -3.0081542 -2.7107818 3.06656 -6.6567144 1.0928688 2.4851534 2.2316837 -4.6602364 -6.675253 1.4353914 2.8742275 -0.32723466 2.8108847 -2.6527483 8.054604 5.422327 -7.054675 1.104443 3.2304616 -5.3537555 1.8100605 -2.021275 0.69711554 -5.31325 -7.960132 0.7281205 -1.48331 5.420791 2.508024 -1.9867914 -4.758319 -5.5989475 9.581732 14.014739 -1.0936209 -0.91086555 -5.9342155 1.4264587 -9.303492 -10.860142 -5.7009134 -0.18594104 5.2556562 5.9056816 -12.069665 -8.853685 -3.5048606 14.57699 5.3062057 6.8893514 -5.766056 16.568892 -3.1349347 -3.6564329 -12.355615 -1.6349399 -3.6350424 5.6723733 5.7720594	5alpha-pregnane-3beta,20alpha-diol disulfate is a steroid sulfate that is 5alpha-pregnane-3beta,20alpha-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of a 5alpha-pregnane-3beta,20alpha-diol disulfate anion and a 5alpha-pregnane-3beta,20alpha-diol disulfate(2-).
150959	-0.44757673 8.130265 -0.33515424 0.8851826 1.3983539 -10.836431 -0.38561517 5.2787714 7.5424953 1.4490887 2.2460034 -5.4109383 -2.389543 9.0411 1.1934594 -2.359297 2.9233668 -0.4688182 -15.326652 7.459983 -5.6497307 -6.90284 -7.6731033 -3.1885626 -6.4084005 -0.22418202 -0.6731295 4.5811243 -0.9169234 -5.0072494 -0.06382309 0.39063236 4.296843 5.534265 9.123528 1.6322371 1.6041939 4.4795547 0.17542799 -2.3825467 -4.8734245 3.6848505 -1.3104386 -2.163929 -5.62655 0.78408384 2.645257 1.2845542 -0.065522164 4.26319 6.798317 -1.872426 3.5993958 3.3122687 5.5728016 -2.392825 -2.3833835 -1.5159497 -4.7865434 -2.4665313 1.1208073 -2.6121562 2.6480951 5.664731 -3.6744645 1.2271643 0.6369757 2.884694 2.015869 -1.8010409 0.69312286 3.2009923 -5.6981654 2.0817769 -0.15259352 -0.57868874 -7.93087 6.717615 1.5212442 3.8929408 -1.37869 -5.615194 0.6259044 2.0523794 -1.8914356 -0.91022015 7.040524 2.539409 5.1995997 -4.6285763 -2.7040727 -1.8764875 1.8100313 0.7127986 -2.4686856 -0.21863571 5.649576 -0.2863189 0.64685833 -1.5287526 2.6112351 1.9236338 -8.643372 -1.3006148 4.0639076 -0.35580605 3.0949888 -0.30302706 0.86746806 5.3696785 -4.6789875 -1.6213143 0.01816839 -2.011583 8.580096 -3.622736 -0.21263528 0.15037856 6.9161534 5.1203537 6.52915 -0.69195175 -12.616967 -2.1512008 4.9768553 -8.543999 11.827839 5.72943 -1.6589936 6.645882 3.1232367 2.6742365 -8.50073 7.978809 15.073188 2.1342645 6.5414085 -0.84904575 9.0155115 9.600724 0.38251448 -1.4195439 2.5071478 4.339896 12.96233 -3.9504652 -3.5667493 10.638515 -8.28242 1.1796502 7.8499084 1.891733 -12.393187 -0.71290237 -1.0051421 2.8648925 10.029438 5.2910614 8.614116 -5.0237055 -6.145942 0.88822246 -9.941661 -1.5338131 2.5280988 -6.4867306 16.44091 2.964787 -6.0790844 -1.8019707 3.621995 3.4655347 7.3274784 -3.8422155 -0.09561224 -1.2369025 7.7327194 3.0048752 2.775664 3.6388485 -3.067629 -0.57038414 -4.4068785 -0.9057046 5.2081285 -3.4458127 1.1376554 -2.6378586 0.5883862 -3.4930909 7.966577 3.3388653 1.9303582 -0.07279589 -1.547187 4.503323 1.7410557 -2.509978 -2.9092133 -0.5566027 -1.0792307 -3.9702914 4.7718577 6.1172338 3.7473805 4.243737 0.40362054 -1.9367127 3.9431455 5.7795234 3.578565 1.1373768 -1.9275144 2.623013 0.13465995 3.9112241 -0.6145224 3.9586086 2.9534874 -2.6285503 -2.427356 -7.3516846 -3.3132186 2.436027 -3.6778011 -6.1741304 -3.4698398 -2.7338116 1.5725926 -3.2030697 -0.35539246 3.5141692 0.75589246 2.3001904 -3.44826 -0.67360294 6.315899 -0.24709494 -3.3198018 -2.2012405 0.1159361 -4.7490916 -4.2908363 -0.6661505 5.421839 -0.45723692 2.0339246 -2.322663 -0.8952858 -1.6033942 4.9848833 2.6195035 0.22307023 1.9081321 0.5640192 5.8197045 0.06312198 -9.675764 -3.4166658 0.3839304 -3.4509141 -2.4734592 -1.7869574 1.675746 -0.9194697 -2.7082 2.3253686 0.23091227 2.1555216 -0.913985 2.0823388 1.5407813 2.3321385 -0.86920124 9.280198 5.649239 0.8752066 -5.1682014 0.5113104 1.4456146 0.86433357 -5.008329 -3.3739352 0.89892346 4.3930197 -6.494444 -1.9697932 -3.5989733 4.831173 0.07739402 1.55459 -3.822853 9.0763 -3.3511996 1.6368347 -5.6019864 -2.3643675 0.11426014 3.3622475 3.3401692	6-azauridine 5'-monophosphate is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of uridine 5'-monophosphate. It has a role as an antineoplastic agent and an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor. It is a N-glycosyl-1,2,4-triazine and a nucleoside monophosphate analogue. It derives from a 6-azauridine. It is a conjugate acid of a 6-azauridine 5'-monophosphate(2-).
53239761	-1.3471493 24.090488 4.3626857 -40.803123 3.3408003 -47.84625 -7.013475 21.624758 -13.611075 7.8592267 15.419824 -31.621868 -3.2147403 -17.317404 -7.7049756 -23.640764 4.054322 -5.333907 -39.660015 23.65166 -34.853718 -30.859253 -22.598034 -38.23652 -16.394445 16.571115 26.667019 21.701284 -17.782497 -35.13659 1.0388553 -17.749271 4.3763547 35.495 20.312475 20.465855 -4.597968 29.108648 2.943498 41.7272 -21.25965 -3.526331 -4.4942904 -2.1202703 -46.66471 -1.9974568 -0.5022323 14.50944 -14.279523 36.779022 27.339912 11.821322 8.8501215 19.992022 27.634878 -5.3755665 20.932976 9.280577 -5.805419 -13.528242 1.4720057 -17.693903 30.873428 18.24983 -24.29004 18.010298 21.147953 12.069789 2.5043926 3.720562 5.0662446 28.55296 -36.29175 7.159465 -17.906103 -5.872519 -26.81358 3.9501061 6.333556 30.77314 -41.22166 -29.825722 -18.14316 29.111664 26.059065 -19.534101 5.2538986 22.171024 32.836178 -2.9059498 -4.592327 2.376409 -6.176935 26.216047 -4.7159166 2.4208415 6.5517073 -6.8167677 -17.896646 10.441442 15.400598 9.656589 -28.273151 -19.157146 4.334694 -10.655051 -15.265048 -4.4515657 -2.4798017 33.79872 -31.78655 -13.938106 -23.564842 8.309761 18.743185 -19.371744 6.0056953 23.81203 11.979299 31.569107 20.175455 -1.992573 -26.729599 -4.739756 21.344652 -42.8765 50.391815 47.258812 -9.040431 20.43069 44.894836 5.2902727 -31.576017 39.63244 38.61701 -8.797606 -8.90236 -5.536713 62.0395 6.8650246 -7.7329817 -15.268347 14.851132 32.962585 47.449345 -49.088875 -13.33485 34.352505 -37.99378 2.1142144 20.472471 -1.6203722 -21.278683 12.525972 -7.779658 1.7444427 42.591557 23.204475 42.79377 -19.904099 -54.828217 -0.61555874 -24.508642 -29.608562 13.733373 -32.812527 61.457115 20.661116 -29.465294 1.9883687 -10.011559 22.9554 16.743118 3.626648 -0.55993915 -17.946848 52.73809 46.862953 -50.305264 -52.386097 26.483232 -6.5576267 -26.408157 19.801105 28.75352 15.75622 -9.294959 2.0375133 15.347886 27.29122 39.979 30.56759 8.974037 -18.264395 -17.973785 7.5489755 17.472109 19.02657 9.7928095 -6.029452 -22.001383 -19.719452 13.253821 30.78333 -3.1037564 -12.541606 20.80169 19.97558 18.228838 26.822182 7.993177 3.1448967 0.59078413 -12.431888 12.648814 18.673859 -37.145115 -6.8784456 17.815609 0.6285007 6.3618355 14.691221 -23.752724 15.793147 -41.87473 -0.16788226 -13.111953 13.630709 -29.573267 21.720549 -2.5241823 7.231706 -37.18073 -15.0304165 11.816913 16.516592 29.306446 0.06698969 -10.069234 3.2398849 15.681345 1.7980762 -9.254269 -4.736251 13.893594 -18.760077 -0.0072223465 -6.8682046 -23.014973 13.240237 41.83392 15.734371 -4.361775 17.217958 -12.215715 6.478597 37.197044 -23.71793 6.291063 -10.610671 4.0646157 -33.2459 -6.213793 1.6354458 8.325847 0.2075578 15.075608 20.005188 34.526726 -18.03569 -12.600101 5.08566 17.76467 21.919325 41.296967 -0.19333623 -10.863176 -3.6118855 -11.210324 -1.6879061 -25.164682 -0.8597591 0.03637676 7.2402034 34.1736 -5.922884 0.5046145 2.2585022 23.543974 -11.26894 48.20158 -12.081336 34.999012 -12.269172 -5.1748166 -42.234314 8.956752 -0.51157415 24.947886 20.473412	Gly-Gln-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
86289766	1.6847165 3.708762 -0.14616331 -4.655787 -4.159985 -10.657877 -3.2812738 1.229262 0.56131524 4.720422 5.969608 -5.1090736 1.0100571 3.8701828 1.2837816 -1.3558042 4.157436 -1.9200394 -14.8565645 5.8909287 -3.719139 -8.042779 -4.1986575 -8.346445 -7.8018003 0.5922257 3.4897208 13.459764 -2.427412 -5.454803 0.5859364 -2.9821877 -1.2345406 7.14152 13.504513 2.8634338 -1.4055922 8.024011 0.15247288 1.8046113 -2.3341672 1.2694104 -0.7894506 -2.2585244 -4.879229 -2.9987555 -1.1665454 0.8646235 0.72472376 8.2682495 7.720161 -2.4155424 4.484308 1.9534483 6.55796 -1.5393153 -2.490772 3.5330422 -1.3966985 -2.490552 0.5823057 -5.3891163 0.38948995 11.431281 -3.8646598 2.3185678 3.7997007 2.1566198 5.484979 -4.9007163 1.9208771 4.780752 -10.382122 3.0373766 -2.2615464 -1.8428037 -12.774687 9.007923 2.743749 6.049858 -9.529312 -2.3189337 -0.95786554 7.3803077 3.3594604 -5.8739696 -0.25556833 -0.9155618 10.288649 -4.090882 -1.8409152 1.3998055 3.336887 3.1249282 -3.0031836 -1.5044864 3.0336716 -1.3814445 0.5089594 -1.5005682 6.990235 -2.5813982 -7.140909 -2.9053242 -0.07158124 4.724977 -2.9871235 -3.8415434 -0.5802636 6.440091 -3.6259208 0.62492496 -5.533089 -2.852708 4.689807 -4.301885 -2.624047 6.9171705 6.281315 7.15665 6.258832 0.98407316 -0.7308328 -1.6826644 3.3322718 -15.288704 12.745713 7.703463 -7.0830665 5.078029 5.0570116 -2.0594325 -11.189559 9.360256 10.2124815 -0.28913182 2.2409916 1.4362748 12.721606 7.6730204 -3.5832357 0.16121806 -1.3710967 4.201294 10.674309 -13.135162 -5.2432337 9.816349 -8.011554 0.26820865 -0.37958667 1.207834 -9.241683 4.1233153 1.7747986 1.4375699 6.589162 8.629293 12.925576 -5.196084 -13.966678 2.9889374 -2.7320316 -4.488682 1.4803147 -1.6526358 12.281855 10.736632 -8.408849 1.4270204 2.8429198 10.305406 0.8017023 3.7137415 -3.6523485 -1.4073318 10.512123 8.708993 -4.412129 -5.3488164 -0.25776604 0.21324241 -7.851045 0.43040416 3.8586 0.03943655 -5.261303 -2.3346326 2.62262 3.9019413 5.062929 8.515673 2.2537184 -1.2666237 2.571159 3.660502 6.5994296 0.7878195 4.410009 4.42038 -1.7542813 1.9525211 3.767821 7.486112 1.9317408 -2.4895527 2.5016413 -2.138823 2.443072 2.218061 0.11446042 -2.185203 -1.5169665 -6.3963876 0.44444025 2.8886917 -0.3633298 -3.2527955 4.233769 -1.0053604 -1.4483279 4.476114 -4.7167473 6.0226407 -8.846912 0.7169188 -7.3359394 3.2559075 -0.97922397 6.3093057 2.972017 2.8818805 -1.0096511 -2.5812974 1.1373181 0.4782675 6.5373 -2.6771786 -8.647685 -5.135048 -3.4387527 1.2485667 0.47319293 -1.6796882 2.0634153 1.2844691 -1.4220884 -2.2111013 -5.13951 -0.41407838 5.268678 2.3279815 -2.8774667 2.313884 2.1820543 1.396858 3.7223208 -6.586209 -2.1895173 1.2353414 -2.5512564 -3.7768004 -2.7179406 -3.5598178 0.3820109 1.6300396 4.718816 0.035924472 5.653599 -2.4003334 -2.4816422 -3.8846576 2.2701654 2.3322127 3.9083152 5.4061337 -1.3239127 -1.7242073 2.1204665 -0.93416095 -7.4291162 2.6123095 -0.5243608 1.4884849 2.812616 -1.433648 -2.448357 -3.037839 5.840047 3.731901 5.159794 -1.4835771 7.996242 -3.0595543 -0.73476267 -10.07941 0.18437776 -0.53484 2.9167345 4.621812	Mbas#3 is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (2E,8R)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside and an alpha,beta-unsaturated monocarboxylic acid. It derives from an ascr#3 and a (2E,8R)-8-hydroxynon-2-enoic acid.
5460773	2.4768417 1.7044268 -0.1011049 -0.84738594 -2.5151591 -1.2915146 -0.58798146 -0.13867782 -1.013717 0.83780766 0.76950514 -0.5255297 -0.6246489 -0.13750061 -1.6755643 0.58458626 1.4463236 0.83906674 0.37328184 2.0857525 -3.0599298 -0.5597258 -1.9254459 -2.1991594 -1.730239 1.1307036 0.5099242 2.039585 -0.5425195 0.42066148 -0.10344465 0.3498206 1.0748734 2.164876 2.5945249 -0.44539967 -0.39513844 -0.35840684 0.3050098 1.6196294 -1.7177627 0.84423935 1.4974593 0.6041903 0.39928815 0.34359357 0.45765293 -0.5981018 -1.3668748 0.23706804 1.8478187 -0.56713426 0.35233992 0.73600775 0.78572 1.553159 0.98562944 0.68596035 -2.0003138 0.42866105 0.95099115 -0.45822242 -0.31621158 1.6117527 -0.71764094 0.41854182 0.054782793 1.6952837 0.94816905 -1.6037551 -0.11187001 3.049165 -1.6349626 -2.7334814 0.146019 -2.7195911 -1.6720803 1.9522297 1.5874821 1.0305313 -1.5471741 -2.9164171 -0.5887891 1.8032417 2.3412912 -1.947007 0.26339623 0.39833707 2.9425464 -1.156496 0.28571892 -0.2722512 -1.9276352 2.1355243 -2.4212625 2.3684087 -0.984553 -0.972798 -1.0772294 -0.43019652 1.5655382 -3.6151829 -2.4718122 -0.97236335 1.9071147 -0.31222716 -2.1865664 -2.1020086 -1.5247331 2.489041 -0.95933264 -0.220407 0.53536797 0.66342914 3.052919 -2.6152537 0.596087 -0.34516868 2.049118 1.3519194 0.47980395 -0.43450385 -2.5632148 -1.9775593 2.4761677 -2.9811945 4.1419764 1.5291326 0.23825586 1.9849937 1.5897355 0.25914836 -4.113395 2.503195 3.7074866 1.0822548 2.8047445 0.3843869 2.745674 1.8915607 -0.2990989 -1.2248766 0.9388173 3.427275 1.3721982 -1.1561234 -0.8969062 3.390781 -0.053891897 0.9725464 -1.3148912 1.1444409 -1.5286906 -1.3108902 0.43186042 -1.0765568 2.735339 0.19870755 1.502463 -1.742407 -2.9152799 0.26347595 -3.1187382 -1.092035 -1.4791824 -3.4153626 3.50473 1.2330174 -0.95620716 -0.36640453 -1.7150662 0.17893858 1.3120623 -0.44357783 0.16637823 -0.4935179 -0.71336865 2.8978276 0.18648659 0.47483072 1.1552696 0.8025864 -2.1613872 0.53996694 1.549659 -2.0393906 0.21445195 -0.1616646 0.26223686 0.9936274 3.4696462 2.6347582 2.3103662 -0.9718095 -2.689353 0.8292307 1.5036694 -0.20806307 -0.44301152 -0.10349895 0.44690216 -0.56859696 1.7280803 2.968978 0.3265132 1.6062376 1.3278219 1.1017437 -0.54649526 3.0886412 0.6774664 -0.39815268 -0.10089783 0.12269533 3.2872434 0.6048302 -0.67494744 -3.3682542 -1.1188827 1.1555701 2.6135776 -1.5459929 -1.4252229 -0.69070256 -1.0795656 -2.3635802 -0.037071593 -0.72213644 -1.8751652 0.60649985 -2.113223 0.028230935 0.45173487 -0.19319369 1.0551573 1.2365979 0.8387098 0.5821851 0.720532 -0.4374956 0.69455904 -2.5343127 -2.4371712 0.31972393 -1.2338544 -1.1497557 1.4649272 2.1952102 -0.9406877 -0.06766875 2.5855517 1.0232743 -0.24675438 1.0608623 -0.8988086 2.3884287 2.728572 -3.8324368 0.80862474 -0.9705536 -2.7297869 0.095298454 -1.2449932 0.42166245 -3.1759844 -0.98802495 -0.5488324 -0.38738158 3.263445 0.8610403 -0.7033702 1.0162091 0.8264611 2.1493037 1.9945776 -1.614188 -0.22096467 -1.9518591 -2.5157728 -1.522055 -2.5713987 -1.7098368 -1.6376914 -0.65994537 0.5127361 -2.9564388 -1.3242364 -0.88936317 1.9004518 -0.08519464 2.4835172 -1.4574442 2.739119 -0.30118233 -0.6145372 -3.1371753 -0.06829445 -1.6921893 1.2137837 1.4291553	D-prolinate is an optically active form of prolinate having D-configuration. It has a role as a human metabolite. It is a conjugate base of a D-proline. It is an enantiomer of a L-prolinate.
10596625	2.5885007 8.313096 2.5690794 -8.504025 -1.7695029 -6.874815 -5.2047634 2.7280998 -9.825504 6.7887278 12.502259 -7.4120593 4.167232 -0.5283319 0.8079986 -4.125408 4.5884023 5.6714687 -12.812239 3.1156294 -2.6198776 -3.6095412 -0.03603168 -10.998063 -4.8939466 5.6850595 3.2646248 10.556268 -5.7030196 -7.8858547 0.44497105 -7.075836 -3.1203609 5.9323955 13.052742 8.779999 -1.3748541 11.160511 0.1779911 8.059733 1.2040572 -9.612581 -2.2689273 -1.9957267 -10.464581 3.1620753 -0.58580166 3.5978663 -3.909812 6.968106 9.230686 6.4217353 7.582428 6.874172 4.2918787 -5.8036933 -0.2512661 1.9128354 0.79443705 -4.993622 0.3984435 -10.2207575 1.561971 13.280199 1.3675613 2.7997806 3.3953936 0.2002672 4.751238 -8.373554 3.7565475 -0.6458649 -5.7234693 1.8841203 -2.607418 2.651965 -3.9133892 7.9696875 3.9684503 3.3775249 -6.877804 -0.99436635 1.7092803 12.011314 3.8667977 -1.7654061 -1.2933754 1.7119592 12.301554 -7.7798476 2.5343778 3.4090297 7.3420024 -0.74940145 -1.6824554 -0.47715938 0.049905367 0.8243457 0.68324006 4.558401 4.6298733 2.4970508 -6.871348 -2.5446632 -7.520411 4.6334844 -1.6971046 1.8206081 4.4267282 8.409863 -6.5378656 0.6671878 -11.494814 -4.3476324 -0.7860929 0.889528 -7.2260427 9.074775 6.872472 10.595212 13.853726 1.0304086 1.3695657 -0.09411454 9.651142 -18.933872 11.235446 15.804569 -5.0378275 10.888494 11.850346 -6.4846363 -5.9226875 5.1717844 10.066365 -4.353251 2.4704766 -0.37581024 15.718546 3.860161 -3.889217 0.1034274 3.8634632 6.2927732 11.797672 -17.699379 -4.829283 11.442995 -9.490753 -0.25278842 0.13877837 -2.160533 -10.828273 3.1879885 -2.9285884 2.0286183 3.3202698 9.247555 16.483046 -4.0609894 -13.639253 5.1824584 -2.9731402 -6.5520887 9.634825 -0.8226537 5.9860144 10.823311 -5.402313 6.3217225 0.7837787 8.366 0.37387732 3.539122 -1.0417783 1.5350835 15.3892765 6.226979 -10.636443 -8.905401 1.6317953 1.3256519 -6.1432056 2.280558 9.031308 3.6717024 -3.6279502 -1.1602172 5.2312436 8.097891 3.9937406 12.656417 1.3245969 -2.810738 1.8182886 5.4892054 6.55398 5.6101103 6.31255 2.0267975 -2.2524843 0.7555576 3.2043998 2.0089304 2.6466484 -6.2666473 1.9109868 -3.2361784 3.287997 -0.406283 -3.683019 2.6242328 7.106854 -9.729951 4.697459 -2.6314445 -2.3823757 -6.859173 7.9840126 -4.485443 -4.0413246 11.003102 -7.466288 5.5365667 -18.349693 5.105169 -8.434 -0.044931497 -6.4124184 6.2518153 4.8527317 1.8654402 -3.9224896 -5.80381 2.79078 0.98129356 10.975584 -2.0325294 -8.849544 -4.8110566 -1.5392529 -1.6290812 1.8328531 -2.4177604 1.262973 3.3861742 -1.9353088 -0.53729534 -5.451928 12.985543 10.821076 2.258155 -1.514488 2.748785 3.6303067 -6.3970304 11.689199 -4.4911876 -7.9506063 -5.6895885 4.214135 -6.9838023 -3.7952337 -3.7013745 3.1290927 1.6035073 7.3554735 -3.3861682 10.392747 -4.234388 -5.478823 -1.693311 0.5372713 3.8917818 0.41864657 12.809548 -2.1262472 0.82131225 6.989394 -5.00653 -8.541502 6.19492 -2.929474 1.9333789 9.727391 7.1092353 1.849268 -4.271014 8.2037525 7.418466 8.25247 0.011005646 7.09566 -1.9669127 3.8651705 -3.80454 3.187104 0.47048894 3.01873 2.7063417	N-arachidonoyl-L-serine is an N-acyl-amino acid resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-serine. It is an endocannabinoid-like lipid isolated from bovine brains. It has a role as a cannabinoid receptor agonist, a vasodilator agent, a pro-angiogenic agent, a neuroprotective agent and a mammalian metabolite. It derives from an arachidonic acid and a L-serine. It is a conjugate acid of a N-arachidonoyl-L-serine(1-).
6098	-1.9214866 4.468529 -6.446126 -4.1748295 -1.5039369 -7.538187 -5.3280015 2.2793245 -0.9630815 1.9751179 5.4606447 -7.4251184 -1.1896663 5.8554792 1.5056643 -3.931796 5.869645 -0.5594361 -11.049694 5.7585826 -4.1857243 -8.173226 -2.5787432 -4.387061 -0.87200844 -0.38332236 0.23145449 5.4383397 -2.1755815 -8.36188 0.09799953 -1.0145174 4.2238717 9.278028 3.8547955 7.653582 0.20319861 1.0134736 -1.4815844 1.280417 -4.3978786 3.6431196 4.620452 -3.9492474 -4.658828 -1.6234325 7.6394396 -3.8328226 -1.2478476 3.0363736 7.2923803 -0.3219601 6.664981 5.434919 0.45448744 3.5843213 -2.6605265 -2.0116844 -4.6407194 -1.7830977 4.3934813 -3.2938566 0.6954414 5.758169 -7.2651553 2.7295227 3.5228744 5.7327175 -3.9158869 3.5416687 -0.35537845 3.2792573 -8.525665 -4.4841733 -2.990172 -4.580892 -6.482062 6.312285 9.133599 10.547176 -0.5524499 -6.0318227 0.079098165 5.6319766 0.44116548 -1.0234079 2.2424977 0.74447775 10.266717 -3.2693582 -5.3863688 -4.664461 -1.5838147 5.263519 -2.8217187 5.658269 2.0093744 2.1621974 -6.002986 0.02086021 1.8898365 -9.569407 -8.535671 -2.3306825 6.28882 -0.088663414 -2.1049957 -4.173162 -2.0879557 4.531357 -3.9998362 -1.7792325 -5.9473047 -5.224102 6.342235 -5.855645 4.8634825 3.426319 1.08549 8.256644 2.7739968 -3.67213 -5.280332 -1.2568781 9.761432 -8.252627 11.972371 3.7016995 -0.687781 4.5850606 5.6254654 1.7748977 -11.88352 8.485423 12.418614 1.8345456 0.2273741 -2.7370896 7.690235 8.268648 -2.269697 -1.9967407 -2.7968118 3.1907065 11.842794 -8.965736 -6.108415 8.494089 -7.7978606 -1.6455017 7.561246 -4.839315 -11.268912 2.9082913 0.5374546 -4.3381896 8.663323 2.0391798 2.7473814 -10.525561 -5.3979263 -1.6025442 -10.995895 -0.77409136 1.6366538 -5.252966 18.782322 7.6687636 -6.402116 -5.7780094 -0.4476593 0.8013349 11.144375 0.23636404 0.22370337 -5.8656397 6.994888 6.2459335 -5.0112658 1.6336508 3.9672158 -0.2266912 -6.383751 -2.8711708 2.8051407 -0.8130484 -6.9326196 5.8860693 -0.13986051 -0.78636783 12.176738 -0.49150625 1.8712785 -2.491434 -3.0673008 -3.2090077 3.990604 -1.6205612 -0.2719289 -0.26539963 0.24765524 -9.513744 1.564214 7.6970544 -1.6926547 2.5771806 4.152385 -3.2724037 6.37483 2.4922538 2.4600465 5.7215014 3.6606798 3.9607341 6.1994753 4.125394 -3.1840503 1.5864947 -2.2378142 -0.8621116 3.8441217 -10.057593 -7.831834 -2.171637 -8.673771 -2.5033522 6.261655 -4.3007174 -0.3452077 -1.0215166 2.8367393 8.613461 1.1308519 -2.51012 -0.93820393 1.6997994 -0.8794606 0.011031513 -0.5010021 -1.8540386 0.27907872 -6.0990806 -6.342446 1.3903612 -1.5099223 -4.1051807 6.452735 1.5499587 -6.4311433 -1.3440189 5.6949983 6.341319 0.5573378 -2.103723 -4.9623594 2.7636268 6.646662 -3.251934 2.2170467 -7.7898016 -1.6808997 -4.562919 -7.0223975 3.8196895 -5.7209606 -2.6646678 0.07166737 4.681289 3.907516 4.1003995 2.6781075 -2.227041 3.6981936 9.806843 10.034098 -5.14871 1.165931 4.431498 -3.5504537 -1.5676222 -9.15937 -4.484994 -1.4655018 7.7707477 3.7547238 -3.0146484 0.9692339 2.7751057 5.6576962 -0.96070004 7.0485697 -3.2725053 8.52883 -3.3922813 0.67230105 -10.988798 2.0852299 3.9889624 2.192233 4.98008	Cloxacillin is a semisynthetic penicillin antibiotic carrying a 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido group at position 6. It has a role as an antibacterial agent and an antibacterial drug. It is a semisynthetic derivative, a penicillin allergen and a penicillin. It derives from an oxacillin. It is a conjugate acid of a cloxacillin(1-).
16019994	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Thallium-203 is the stable isotope of thallium with relative atomic mass 202.9723. The least abundant (29.524 atom percent) isotope of naturally occurring thallium.
5316774	-0.99915934 5.9970093 -0.005437523 -2.8391533 -0.7158763 -13.613416 -5.1294303 3.603366 6.8045144 2.6045632 6.9124427 -11.735428 -4.9379377 16.267076 7.930491 -3.163582 8.862405 -4.8506947 -21.112251 8.755483 -5.0697985 -11.212079 -4.19951 -6.307974 -1.7558712 1.2717552 -0.32756993 8.631081 -1.5246928 -5.7390943 1.0466797 -0.4864325 5.822738 7.3623686 7.708091 4.181003 -1.7383642 7.183422 1.9402854 -1.5921626 -4.7006636 3.2035613 -1.042649 -7.727074 1.8989462 -0.1281339 6.6684346 -0.14053436 2.7921522 14.674851 7.0803776 -3.1915495 5.3488293 4.5670877 4.7670445 1.0924572 -5.7466764 -1.9191368 -3.6528857 -1.1698093 -1.3729161 -4.2655897 -1.7927595 1.7621938 -4.3328295 -0.920411 1.4301357 5.622774 -1.6010476 -0.9506694 3.4073992 1.0449922 -4.2912135 0.9660933 -1.7694838 -6.056095 -12.277759 13.476726 7.773731 7.4552298 -1.2087847 -6.8653927 -0.72615135 2.236855 2.3916242 -0.4287957 3.3136356 -0.58108085 9.869557 -6.835063 -2.2036233 -4.848303 -1.4804748 0.14580847 1.6580025 -1.2737567 5.126837 3.4127269 -3.998066 -0.10806319 0.96826065 -8.846901 -11.563966 -0.159404 8.567235 2.993005 1.0716633 -4.1941032 3.9697318 0.3896332 -6.9785614 3.029733 0.61176646 -2.2166996 12.892684 -7.8869615 -0.27061173 0.872974 6.462162 10.279806 8.845199 2.033515 -9.466792 -5.163022 8.368674 -14.721694 11.070326 6.715604 -9.240143 5.5039215 2.7162786 3.321178 -11.29408 6.323706 18.284958 6.5695257 2.406042 -4.1691914 9.035709 14.910305 -6.9164524 -3.2171779 -1.5832036 6.458846 18.311472 -8.022043 -4.475013 7.50809 -10.203804 1.0738854 10.598852 -0.8539668 -17.130186 3.1208553 -3.8777354 4.1499686 11.790108 5.3744984 7.389158 -9.788057 -8.705152 0.3854983 -6.539485 -4.2179174 11.128403 -3.7172406 18.48783 7.4744487 -5.29466 -2.6176612 2.944774 6.3952627 9.408314 -4.100247 -0.043713436 -0.11681016 9.179812 6.9799275 -3.1050072 2.8920937 -0.58844733 0.008331895 -10.656575 -2.634822 3.2556384 -3.012458 -3.9037185 0.059753153 0.32999504 0.6597135 7.641035 0.93698543 0.031910554 3.3199425 -5.697748 1.2537153 1.452003 -1.996681 -1.6857893 -1.4970452 2.0198085 -6.398482 3.280896 7.6330175 0.45284477 -0.062478244 -3.3436368 -3.0842392 3.8335 5.5606475 -1.5934637 4.7920494 -3.316067 -0.20691971 1.2221878 4.2524047 -0.99904877 5.5715866 0.008670263 -6.5471625 -0.16853414 -7.605658 -6.2183805 0.614869 -6.081962 -6.017769 4.2685356 -2.3333073 4.0678988 -4.6247325 4.274504 10.8421955 3.5872626 -2.0446002 -5.958477 -1.1554344 3.2990706 2.0006442 -5.096425 -3.777607 0.27149633 -7.668404 -5.292286 -0.37159097 4.1730504 -0.9887767 4.1665187 -1.9515356 -5.0524235 0.44259548 1.8126308 6.945567 1.3593282 1.5573183 -0.25556886 3.2609468 2.5346699 -9.043119 -0.9896282 -6.741552 -2.872411 -6.0926256 -2.8356583 5.92488 -7.499531 -0.98906577 1.6564398 0.36154425 2.3485973 4.384937 4.18248 -2.4262257 -0.08406183 8.991139 14.647973 3.0703063 3.6833715 2.4655807 3.9668565 0.45468938 -6.835049 -7.4723988 -3.7771966 5.700317 8.001307 -7.64243 -0.37739816 -0.9064524 12.165464 3.585401 1.2041949 -1.1815877 13.712972 -4.092298 3.3826733 -10.181457 0.5433373 -2.2920282 3.3227093 4.786044	Polygonimitin B is a xanthone glycoside that is 9H-xanthene substituted by a hydroxy group at position 3, methyl groups at positions 6 and 7, an oxo group at position 9 and a beta-D-glucopyranosyloxy group at position 1. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of phenols, a xanthone glycoside and a monosaccharide derivative.
44224047	3.615651 11.90868 -7.009744 -26.874813 -11.556412 -10.624739 -8.992155 16.895344 -10.7357645 25.211735 21.911627 -16.457827 20.42681 10.764182 11.62891 -22.482922 15.090262 4.0359306 -40.03769 -16.951172 0.6213393 -17.485996 -15.32098 -29.138878 -14.386094 -2.3914275 8.7359 51.2741 -16.89147 -20.482893 -5.9849076 0.18610366 9.100135 7.6163974 31.704302 15.137194 -0.52027875 17.234673 0.46430433 -0.48244566 16.286684 -10.657638 -1.6047244 -24.186771 -28.835842 12.026111 0.95907575 5.6624513 -4.55659 14.076556 24.54615 -11.695979 27.37756 28.614965 19.292809 -11.230778 -10.649005 -9.353596 -5.460875 -22.901056 16.49181 -21.447218 4.9503117 37.128223 -13.013322 12.391928 8.346111 -11.785582 27.719963 -0.33764136 15.93549 14.355277 -37.978004 9.236842 -9.458952 3.6261573 -21.774317 9.479349 13.211604 -14.980197 -19.272057 0.07729015 -9.32775 13.309743 4.355956 0.5299991 7.0660477 -6.7326503 23.037102 -8.9394245 -4.5016375 11.5450115 31.373714 3.5609167 -1.8430532 -1.4645916 20.802227 -0.601308 14.529569 -4.351479 12.549295 0.3845015 -24.65757 -14.326953 -16.514078 14.024517 -1.961356 -5.6473594 20.168318 17.233582 -13.623591 7.867043 -35.331818 -4.7678576 -8.586849 -12.444007 -15.364627 10.026816 18.73522 37.93522 30.49555 5.4703493 22.487312 14.096411 5.9334292 -49.099125 29.549864 30.272434 -6.0026665 29.644753 20.145288 -6.5930853 -30.032118 19.921263 31.590765 -8.534561 -0.048365213 11.033986 58.953564 29.142021 -22.011227 1.3076154 -4.431305 23.273565 20.736095 -74.08125 -9.175638 14.192865 -46.251545 7.7053537 -15.317004 -1.1819429 -50.26298 20.629309 11.763571 -4.556805 21.434416 40.97994 52.699936 -20.720213 -46.2493 12.986191 -11.90171 -28.59647 10.441579 -4.1352916 7.972746 32.22239 -23.53678 7.8302674 14.770102 33.599 -2.836819 11.646203 -19.890722 -11.495133 40.187786 27.560133 -16.919077 -18.686108 -0.26049048 0.9213535 -24.202503 -2.926688 29.532614 10.837072 -13.414623 1.0346875 1.5130538 7.017664 2.390444 43.014015 15.01655 -13.810642 3.4480155 7.1662745 23.69738 2.2049704 5.1576066 14.482426 -6.4313583 0.9977809 18.298075 17.617031 -2.3961928 -7.465768 8.034258 -11.824625 10.836868 4.4981136 -19.773064 12.542095 1.3960214 -29.798407 13.711981 -8.455553 8.374099 -2.2852278 29.783634 -6.7681704 -3.221754 29.469 -23.0007 15.924156 -41.154774 18.042984 -13.538372 9.373657 -2.0291722 8.854979 4.307053 8.668211 -15.440378 -19.049728 9.972483 4.282202 15.032786 -19.2267 -15.130558 -26.60376 -5.284558 13.173081 0.87738556 -12.905342 -4.9819984 11.436477 -1.9079001 -1.5493737 -10.566439 27.842606 11.050322 -3.2274978 2.2934265 4.6262803 6.3024483 -8.905808 17.311066 -22.082293 -11.288839 -8.632539 -6.207645 -34.4965 -14.576055 0.26013577 4.2487626 21.303083 14.591245 9.4542265 14.658537 -10.216627 -16.244265 -6.835843 15.699747 7.020985 2.719842 26.636896 -3.5367792 -0.44292763 14.006439 -0.19919974 -31.294542 29.574842 -22.451406 -7.1926384 21.16261 -6.4091463 -3.451511 -7.188207 33.899452 24.148935 26.903734 9.661816 17.081696 7.9774795 -1.0675297 -19.190567 6.0328546 16.1681 10.404365 8.2054615	Tetradecaprenyl diphosphate is a polyprenol diphosphate compound having fourteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
222865	6.4465494 4.638177 -3.2609694 -0.86389613 -3.7386975 -3.3248947 -4.859631 -1.5320189 2.5038285 6.364609 6.466694 -4.512116 -1.3377757 10.768194 0.60998833 0.9227819 11.150548 -0.8536312 -6.5618587 5.7127466 -5.4360175 -6.415371 -7.6939077 0.38814747 -6.777327 1.003331 -0.32662618 13.469274 -0.3435561 -4.4297585 1.2119557 2.404504 -0.1971723 5.224459 9.268722 -0.5587917 -1.102878 3.160404 -4.631516 -0.30666947 -4.945663 2.3733032 11.080553 -1.1265866 -0.2930686 -2.9204092 3.6876767 -2.801082 -3.0869157 3.3350394 4.7203217 -3.921261 3.5805101 -0.8167761 0.3141386 7.467168 0.40145296 5.042535 -1.65146 1.021362 5.0501947 -4.0476885 -4.102337 7.6619916 -3.2290466 -2.3039005 1.8706652 5.160562 2.3532386 -2.7919493 -4.6187196 1.5763718 -2.2225819 -1.8373666 6.189118 -5.9176826 -0.97373384 9.119795 5.121687 4.671823 -2.6836362 -2.897435 -0.8535057 7.4943185 1.9686095 -6.4714108 2.7281775 -4.3548603 11.361849 -6.6258345 5.149881 -1.9563122 -4.656601 2.3537836 -3.7690713 5.2767367 -2.7325988 0.34656692 -3.9357133 -1.3065677 -0.7745326 -10.158958 -7.902874 0.81547254 6.7856264 3.9464006 -7.1015687 -8.421253 -6.378436 7.7161493 -8.136261 2.2743764 6.2147727 -0.08993585 6.9418173 -4.9723763 -0.039242994 -2.0867987 4.6523976 6.729424 1.9380304 3.0563416 -3.8174868 -3.9513648 8.285096 -8.882684 8.717906 3.0184405 -3.224773 8.604652 3.0977237 1.5728388 -8.439943 1.3307419 7.971245 2.7815099 6.696478 4.832908 5.586462 7.8263083 -4.948987 -0.08616881 0.69401896 5.4780207 -1.8496209 -0.9904 -6.0391603 5.0542636 -2.512924 -0.5185182 -3.5289927 -1.8558708 -5.2133117 1.3787798 3.463484 -3.057497 4.8364587 1.8013622 3.9368446 -3.6987495 -5.325045 1.7780246 -8.177349 -3.0920203 -10.684758 -3.2064908 6.767257 1.1824632 -3.3999953 -3.3044512 -1.7463784 2.115469 1.2221673 0.7578029 -2.9585502 -2.5392172 -2.0828385 6.5045586 -1.175507 5.0261774 -1.8935099 5.612894 -6.7655506 -0.1691669 4.926136 -0.23937747 -1.0939881 0.56611574 2.0891042 2.0678616 6.4557505 5.5574746 6.067002 -6.0606785 1.1770282 2.363626 6.368251 -0.44340715 1.2532653 2.8024702 3.6821442 -0.3309716 5.4396906 6.443006 5.4237995 6.95355 2.9856782 -0.986068 0.7074131 5.115791 -0.08151949 -1.225047 -3.6045258 -4.5566554 3.218024 2.334351 1.7199897 -5.36604 -2.94735 2.0828373 5.502205 -6.60724 -3.7400656 0.054878183 1.6428677 -7.2141905 -1.5714504 -0.6567824 -0.30373102 3.4440267 -1.1181427 -1.8532014 5.540404 -0.3681621 0.69187593 3.7015033 2.8633971 1.349639 0.5153848 -7.323502 -5.308716 -3.9967797 -5.4619336 2.0451462 -6.313418 -1.5942923 1.1150115 6.1635604 -1.0177666 -4.854178 2.605969 1.1929864 -1.4573808 1.943319 -1.483404 6.831258 6.201535 -3.5726743 1.9998862 0.8447875 -6.260513 1.8474979 -5.0859804 0.78918403 -7.4112053 -5.5783052 0.49902442 -2.9074252 4.9157677 0.08149038 -0.83680266 -1.2790107 -3.7048018 7.706527 6.429857 -2.1180983 -1.5678434 -2.3065505 -3.8405538 -8.088179 -10.016862 -5.25993 0.042418033 1.8703879 -0.16406634 -7.8389745 -10.79161 -1.0426033 9.906087 3.9144156 0.92487824 -2.57856 10.930575 0.98330766 -3.1342154 -8.885279 2.329042 -3.7687972 0.28628588 5.035276	5alpha-androstane-3,17-dione is the 5alpha-stereoisomer of androstane-3,17-dione. It has a role as a mouse metabolite. It is a 3-oxo-5alpha-steroid and an androstane-3,17-dione.
53731414	-0.64161843 2.7406764 0.5625351 -1.7629571 -2.4060147 -4.849588 -0.36287433 1.1662284 -0.7437548 1.4534861 0.80449665 -2.5817337 -0.07500814 -1.4929649 -0.93798244 -0.63744974 0.6262313 -0.5051855 -5.070692 2.351266 -2.116878 -3.653186 -0.94769293 -3.4938881 -1.5169984 0.39180455 1.9506878 1.8459144 -1.3843424 -2.574295 -0.45941406 -2.069838 -0.036034822 2.2444687 1.8687412 2.6391807 -0.66277987 2.3314593 0.2362052 3.4064186 -1.5464149 0.47956997 -0.2810724 -0.62764204 -2.3079226 0.78966963 -0.17337331 1.4775088 -1.6516726 2.7925453 2.6121933 1.0894337 0.8581839 1.534535 1.8379136 0.64116734 0.69521755 0.8042489 -0.00034997368 -1.1188338 -0.20378639 -2.2540705 1.9971576 2.2795699 -2.354666 1.4436191 2.4921992 0.57526064 0.30645853 0.8596529 1.3556113 3.0678124 -2.3483493 -0.081679955 -1.5552895 -1.3640618 -2.4064436 0.47477135 0.84903103 2.0036564 -2.3709993 -2.284923 -0.38941252 1.3307416 1.9682454 -2.1670465 0.37771058 1.9926116 2.7251816 0.4354646 0.1626193 -0.8772897 -0.38626233 2.0856817 0.076810926 1.4626057 0.7789286 -0.68605024 -2.1939008 -0.48918176 2.025052 -0.12028596 -2.6699376 -2.8394368 -0.03733997 -1.1607746 -2.6307137 1.8725696 -0.09387168 1.0722588 -0.4936246 -1.6222426 -1.8631078 -0.34469524 1.421116 -1.0778186 -0.16888553 2.5024693 1.0335354 2.1898413 0.6889509 0.6436556 -2.5849438 -1.201992 -0.0030048043 -1.339121 3.1634479 3.7854137 -1.1607302 0.7428394 2.2584748 1.1873825 -3.3859615 2.2398555 3.8460197 0.41813684 -0.56825423 -0.29512292 6.0706897 0.67461526 -1.697801 -0.15475394 -0.32442158 2.7966554 4.725522 -5.014316 -1.2824861 2.1083786 -0.88775283 1.2789836 0.6732186 -0.16043599 -3.3743634 0.5210438 1.3731644 0.9360697 4.3808336 2.1463294 3.1710234 -0.73358333 -3.9669101 0.55362195 -0.5053811 -1.6233621 0.44179058 -1.5378994 5.46504 1.2097764 -2.3637638 0.76946986 -0.09613444 2.9545004 1.9145684 -0.41163623 -0.86087054 -0.16625214 4.923736 4.387757 -2.3279347 -3.6163576 0.87483346 -1.6972407 -4.041403 1.427936 1.6287051 0.30363762 -1.4665709 0.3782243 1.3811746 1.0343184 2.8162274 3.0232527 1.3092616 -0.9104542 -0.51084 1.1924838 2.7099967 1.31448 0.2496558 -0.7904254 -1.7535099 -0.05180125 1.3418033 2.3582006 0.21845716 -0.9396118 0.7060647 0.5613207 1.8969843 2.1058908 1.9752219 0.16022979 0.13396165 -0.38399547 1.6469274 0.71821225 -2.9192097 -0.87906235 3.1583736 -0.81601095 -0.566496 1.9430715 -1.3801479 2.8403168 -3.8279696 0.080769986 -1.219012 2.9037356 -1.6229037 1.7851717 1.1054075 1.7707658 -1.7530318 -0.41974044 0.91905165 -0.46693945 1.2023766 -0.19982673 -2.9634645 -1.1929163 0.062212765 0.2509095 0.1931352 -0.3899238 2.2635386 -1.5577148 -1.3941311 -0.15700935 -1.8365678 0.5502797 2.9343162 1.072026 -0.9849459 1.3932772 -0.2848885 -1.2236019 1.6067809 -1.9175644 0.37231675 0.4542938 -0.12857491 -3.1270835 0.18812907 -1.0897511 -0.27593765 0.453601 1.9365891 0.22847429 1.9860265 -2.4094105 0.01838386 0.71231043 -0.3591627 1.1421195 2.8579774 1.7877856 -1.5074608 -1.5189958 -0.61625564 0.017626464 -1.7996733 0.7536713 0.6831285 -0.30720782 2.2145417 -1.3089085 -0.029335111 0.7885799 2.072891 0.6990451 3.1860445 -1.5009552 2.6344235 -2.3322847 -0.5319339 -3.1914494 -0.15972197 -0.56402975 3.2982855 1.5211586	(S)-3,4-dihydroxy-2-oxobutanoic acid is a ketoaldonic acid that is butyric acid carrying an oxo substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the S-enantiomer). It is a dihydroxy monocarboxylic acid, a 2-oxo monocarboxylic acid, a ketoaldonic acid and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (S)-3,4-dihydroxy-2-oxobutanoate. It is an enantiomer of a (R)-3,4-dihydroxy-2-oxobutanoic acid.
25068	0.9646425 2.4153607 0.85818064 -4.982165 -0.48593563 -3.287379 -2.0821311 2.7228906 -3.4571483 1.327703 4.1690884 -6.1898584 1.4029063 -1.3216977 -1.5835192 -2.6018453 -1.0658021 2.524009 -6.2662673 -0.05383797 -4.017111 -1.889779 1.1128482 -7.715621 -2.130046 2.8283956 -0.11728368 6.4223423 -3.8493917 -4.0242534 1.3211706 -3.674244 -1.7875805 4.27106 5.0791464 3.9604163 -2.8593826 7.7423854 -1.2041156 4.800112 -1.5940815 -4.6122937 -1.1528238 -3.074483 -6.9751763 -1.184584 -0.6418363 1.7285028 0.53114057 4.780335 5.462156 2.0948176 2.990997 3.5516813 2.8993723 -4.1538258 2.192682 -1.6968958 -0.30165392 -2.1216874 -1.9946338 -7.369775 1.1385658 8.94969 2.8726008 0.95252496 0.5316227 0.045790195 2.4954386 -1.1358415 -0.9065867 0.6719181 -4.808712 3.2400885 -1.8800676 -0.3077046 -2.056721 4.0471306 1.2433292 2.2106094 -3.9175673 -0.47784755 -0.674581 4.566156 1.6737429 -0.9638649 1.9773469 1.7944676 8.478677 -4.2328205 0.7227342 3.2198427 3.248133 0.23807898 0.27553084 0.59394836 1.9780635 0.46992677 3.0974631 3.9117959 3.2088892 1.6595104 -2.82288 -0.25297743 -6.050319 2.7654846 0.5391178 -0.21066748 0.8268627 6.076597 -2.7087133 1.5544487 -5.718921 -0.73282075 0.056169618 0.46462607 -0.5112598 3.1035862 3.1528437 5.1686673 6.5522757 1.8743528 -3.2156367 -0.368724 2.1555068 -9.313602 5.9951487 7.00026 1.4371611 3.8029568 8.148614 -4.538828 -4.30473 3.3160932 3.8883162 -0.96462023 2.068118 2.749545 8.603127 0.5797708 -4.877231 0.49734238 -1.9156362 2.0349612 6.557578 -10.4895935 -3.0813055 6.043428 -4.6012225 0.9402424 1.1752049 -0.57705617 -5.66457 2.5462732 -2.4443164 1.1684859 3.0943656 6.352031 9.0384035 -1.6000481 -6.279587 1.1909933 -3.4178443 -5.52676 3.4080443 0.41833597 4.658885 6.620728 -3.5395288 4.2426653 2.6532955 6.3800697 -1.4477279 2.0020642 -2.0639646 -1.4125297 8.114476 3.9985795 -8.260645 -8.846568 1.4632329 0.8087273 -2.8699503 1.640149 4.4835477 2.577222 -2.6462927 2.0938258 2.7747908 6.100249 1.6285617 8.735274 -0.9308356 -1.3165996 0.36939594 -1.0673076 1.4849865 4.514667 3.0803483 1.5526159 -4.2287145 0.03418258 2.3573284 3.2908795 0.48683226 -3.8327355 1.4381618 0.335262 0.46356905 1.1215168 -2.9066744 -1.8220532 2.5787373 -4.846429 -0.25200284 0.31358528 -4.174834 -0.72732985 5.4366503 -1.2995005 -2.4442909 3.2034497 -4.147156 2.9371722 -11.510904 2.1291864 -2.6879883 0.9844631 -4.656161 4.241407 1.925974 2.7511392 -4.1005116 -4.3267956 2.167344 1.0135475 7.2830963 0.08187727 -2.7731047 0.7358972 -1.1800305 -0.121941715 2.9482584 -1.1549525 1.7067498 1.5787257 1.6663449 -1.2666441 -2.951338 3.572669 3.857027 -0.7969038 -0.96564686 0.2543432 0.88918465 -1.4778374 3.6120195 -3.5538106 -3.4442132 -1.7117423 1.3577598 -2.8927689 -0.9130083 -2.3016977 3.8978386 0.9232024 0.060930744 -3.6212997 4.4340153 -1.8496467 -2.472231 -3.8585725 1.3416092 2.252118 1.4503902 5.6146502 -1.6550922 -2.3112538 4.1387625 -3.0065658 -4.356938 -0.0723062 -2.5684488 0.022868365 5.323936 3.3934097 0.8817422 -1.9340007 3.5229864 2.7105365 5.985901 2.1863875 4.6666613 -2.2257419 1.6693754 -6.4870596 2.1730945 -0.2907743 1.8238115 3.3795536	Isopropyl dodecanoate is a fatty acid ester obtained by the formal condensation of carboxy group of dodecanoic acid with propan-2-ol. A metabolite found in human saliva. It has a role as a human metabolite. It is a fatty acid ester and an isopropyl ester. It derives from a dodecanoic acid.
6623	-1.0339462 2.4781094 -0.97449374 -2.3828382 0.85152584 -5.7089024 -4.221709 2.960402 -4.7695847 3.1843212 5.0932875 -4.220043 2.9524822 7.1183534 4.0097117 -0.5373654 4.8063807 1.4427861 -7.9959216 2.7633598 -4.4536867 -2.6853955 1.8996202 -7.719525 0.5766219 -2.0884528 -0.084628806 7.6136 -3.323437 -1.8201499 -0.7829151 -0.50113386 3.4324713 3.502757 -0.6780937 3.5332253 4.367905 0.575789 -1.1068985 -0.04767883 -1.7769238 2.0804195 2.8853824 -4.4223313 -1.6437297 -2.7026672 8.135275 -2.9501216 -0.066800185 3.8949609 5.3377385 1.7286575 3.170389 0.72539747 -2.6806207 1.7518375 -3.667123 -4.7841105 -2.8223724 -0.21323818 -1.0826633 -1.0469114 0.29342377 1.6108854 0.017446324 0.115769744 -0.18536773 -0.49614376 -1.5376705 2.8200421 0.1185174 2.6541955 -0.57891995 3.5643864 -0.81691325 -1.8463823 -4.143065 4.693543 5.8450685 3.4321654 2.547279 -1.8867501 1.3638608 -0.6631176 -1.0771115 -2.2881775 2.3896816 -1.9436038 6.9183326 -1.755195 -0.5376429 -7.507302 -0.013107039 1.6724868 2.0249672 1.5559891 0.9327012 1.434361 -5.5510883 0.7460004 -1.845391 -2.446669 -2.9747915 -1.7325222 3.5230892 1.6072428 -1.9685781 -1.9841986 2.8211517 1.8592035 -4.5582867 -4.850237 -3.910464 -3.1103406 4.065121 -3.1339972 3.7530327 -0.3220575 0.18094705 4.50445 -0.20997794 -0.7563917 -3.2207813 -2.3105881 5.379651 -5.009487 2.3243687 5.9456925 0.48925364 2.8786714 3.316325 -0.3701778 -5.9820275 -0.7145637 3.4926221 3.589705 -2.8804197 -2.2103348 1.1280332 2.5386574 -3.2047412 -0.6087346 1.1158078 3.8098006 9.490955 -7.15882 -1.5698173 1.4013836 -6.308309 2.2455611 7.4507165 -5.8319616 -9.712912 3.2374725 -2.8135786 1.101268 0.8382683 0.4074628 0.47160625 -5.858903 1.0144451 -0.43908924 -2.6680036 -2.9956825 3.3678756 -0.35565287 9.177723 4.159518 -2.300828 -5.0437675 0.5046065 1.222073 4.770709 -0.6923529 3.8683848 -4.02805 4.0534067 -0.20539577 -5.8879886 1.8997946 7.7487793 -2.091055 -4.879537 -1.1640973 3.3552074 -0.5493068 -5.4726644 1.3078512 -2.1798222 1.2258809 6.1698093 -2.2075677 -0.1253148 -1.9872935 -3.3405514 -0.18488474 2.6524806 -2.2371645 -0.9903279 -0.4429034 1.4600234 -8.869721 2.0895998 1.0940506 -0.5193497 0.80684745 -0.7876166 -1.9903799 6.310289 2.14853 0.25864333 6.0905633 0.49569678 1.4305556 3.231077 2.3701973 -2.7935433 3.5362914 0.43003452 -2.826083 3.1328108 -7.997179 -5.6558456 -3.1522703 -6.526658 -0.044387653 4.776086 -0.8735226 1.2021977 -2.2631452 2.67882 8.886029 2.1685119 -1.5874331 -3.0075982 0.36538887 -2.3871017 1.3538793 1.4922158 -2.4274693 0.81421983 -2.143824 -0.8730345 -0.44227386 -0.25548106 -1.0156014 2.3535511 -0.4021389 -3.8931835 2.9373457 0.6970712 7.784736 3.3450785 0.3168088 -4.8778057 -0.59802586 2.0636067 -4.2318892 -0.29376736 -3.5960195 -1.7272317 -0.21500379 -5.500807 1.3538977 -6.0494385 -1.8048062 -0.7236106 0.68909144 0.8956282 4.0633717 2.4379177 -2.0556061 -0.36810195 7.0345545 8.013195 -4.7303557 1.5935369 5.5368376 0.48828298 0.056336105 -7.1942 -6.820139 -6.1568675 5.1389947 2.7038548 -2.4220338 2.8581517 -1.8154733 4.9511476 1.6093878 1.906129 2.1909785 6.9333515 -2.5699613 0.606725 -4.622185 1.9703712 0.89263487 1.2990333 1.8062748	Bisphenol A is a bisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups. It has a role as a xenoestrogen, an environmental contaminant, a xenobiotic and an endocrine disruptor.
56927913	-8.8120165 30.716787 17.932762 -1.0722524 3.9915066 -81.16581 8.725786 -1.6269889 50.024868 16.329176 -3.2016158 -20.890251 -39.38286 28.953344 21.533014 -12.12303 21.204668 -33.852173 -97.84497 46.357807 -22.7808 -58.826687 -44.815083 -20.436964 -38.60573 10.118688 9.277091 24.08486 6.645355 -23.140917 8.706999 -6.2309704 12.934477 35.27389 69.97973 -1.2410624 -20.090733 41.36318 9.413393 -0.46553499 -46.414528 15.190656 -8.473288 5.300519 -11.836745 1.1864117 -3.9088469 28.08144 -4.075799 84.80577 28.481411 -12.506795 39.883846 4.723233 61.706093 1.2393582 -16.053654 37.873417 -15.527879 -8.367467 16.620178 -30.28702 2.1214044 22.69306 -23.475811 -2.0440142 16.13733 16.527168 -3.8618882 -32.15151 2.8578484 19.074636 -37.5718 19.475063 1.9519186 -25.861048 -67.22395 47.233757 -5.9636664 9.423982 -35.077793 -29.233253 -20.534006 10.601369 21.22703 -7.3790097 37.76053 11.591741 31.003408 -15.337292 -4.05611 -2.5120952 -1.608787 11.550706 -5.9302955 -21.969643 34.81846 12.59948 0.5557164 -14.633687 38.11088 -2.37314 -55.37561 -1.6999624 37.26904 18.230494 -1.9719836 6.475099 7.8335905 18.286102 -28.20019 26.082516 18.173115 -9.317833 59.576054 -38.06699 -19.027561 19.304548 42.70915 31.900547 39.534725 13.544438 -48.61979 -14.704002 24.84336 -80.512665 63.600372 31.593908 -50.256523 32.202885 -0.9296653 15.425285 -46.82001 64.47764 87.02326 19.81373 22.965431 -13.42712 59.23062 54.793045 -34.39128 0.6413885 16.29527 16.437685 90.121895 -28.989376 -32.06356 64.92879 -50.94106 10.292085 38.37201 16.999575 -37.851337 14.585769 -1.6060795 26.652552 73.66264 41.028835 78.823555 -17.072704 -73.132454 4.3652067 -34.226677 -1.982844 24.486876 -10.32197 114.76116 29.639942 -41.562885 -0.39141273 32.252094 44.26184 33.352325 -11.925513 -12.568798 4.220575 51.134853 48.414185 -11.690371 -6.1440115 -44.263042 10.149478 -39.920074 0.086851835 5.4754214 -15.395196 14.667192 -34.783676 13.014012 -5.438937 26.222002 21.607065 9.024928 27.990221 3.3356416 31.240704 5.933701 3.8168526 8.099165 9.372869 4.2667418 -5.827637 22.42088 53.841255 22.851767 -4.8221736 -11.933832 2.1410975 -2.859729 33.78927 8.76922 -10.836398 -32.740406 -17.08697 -22.10611 33.80028 -8.882828 1.4122307 20.41048 -26.70602 -10.2027025 -6.1225147 -0.94966894 38.191086 -15.777485 -40.175255 -40.087406 11.068795 20.553175 18.256693 1.4169431 10.2294445 13.019912 7.0270753 -10.282061 5.3390007 46.893757 -2.8910687 -55.97615 -24.946827 -14.342697 -7.9078784 -2.346466 -8.646061 35.16326 10.610518 5.6198444 -30.049633 -9.652405 -8.014433 12.783047 13.408247 -26.324373 22.381224 28.354324 35.83795 -0.97086406 -60.885303 -28.087627 15.166953 -30.194399 -25.843836 11.755304 -4.2641435 8.939444 -18.45939 29.534786 20.998062 38.453014 -7.5498257 3.8979 4.102363 4.198313 2.4762542 62.85402 59.058617 -5.1942906 -28.369345 29.872679 25.917793 4.9429193 -14.073037 7.2254667 -0.07367505 40.223396 -36.124855 -24.204422 -17.943466 49.039555 14.07578 17.564013 -22.720669 70.587944 -4.863074 19.83027 -57.701073 -9.871404 -15.977967 33.36106 15.706959	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is a branched ten-membered mannooligosaccharide derivative consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a N-glycan derivative and a high-mannose oligosaccharide.
92425	1.4008868 6.5767555 -6.5296144 0.6205023 -3.2539637 -3.5996485 -11.157624 0.5021599 -0.5023389 2.9889677 6.0765457 -8.249 -0.2868043 12.633712 -0.93848515 -0.5444875 8.643102 4.247239 -8.878982 4.995015 -2.8829095 -0.70280707 -6.6591334 -3.6514316 -2.3172684 -1.5288199 -1.4369491 11.0993 -1.4437262 -5.151809 0.24695031 -2.0571675 2.1733403 6.3692884 4.2183766 1.4289912 1.9220847 2.647654 -2.2179437 -2.5271935 -3.5239108 0.052286863 7.4147367 -3.5648386 -1.2683461 -3.4907343 6.381791 -5.508939 -1.7721566 -2.07 8.159845 -0.7461979 2.948985 3.463845 -5.527912 2.2276628 -2.393951 -2.9855847 -2.707084 -2.8609693 0.6561358 -1.547559 -5.639949 3.6951756 0.53114223 1.4372851 2.8423712 3.0866659 -0.17597364 3.617386 2.2925043 -0.5512559 2.8970528 -2.2296076 -0.16643426 -5.539239 -1.0418849 12.163672 11.540168 8.272938 1.106866 -4.488536 0.81242883 9.035608 -0.102050394 -4.606307 2.1908078 -1.8457187 17.171734 -8.984012 -1.6601386 -5.5487432 -1.9932283 -0.65371096 -5.490608 6.454625 -0.9901322 -2.0589974 -4.782975 4.4110203 -0.34057537 -7.9079466 -8.218376 0.17784025 2.2725306 3.7697122 -0.49578798 -3.1946962 -4.010654 7.69059 -3.8350034 -0.57893723 -0.43488076 -3.5789788 7.963719 -2.7175512 -3.3251214 0.36058322 4.651176 8.287936 2.2474067 -2.5804873 -5.980381 -1.1234634 6.5048776 -7.8499947 10.821101 6.38971 1.1543571 7.69852 5.2704024 -1.6659989 -10.227201 1.7421324 12.889262 4.2833924 5.118482 1.7245066 2.6583538 7.9467115 -1.6524127 1.1100904 3.1494203 4.6678023 4.9348116 -3.1234415 -7.651933 7.1656456 -3.0515037 -1.9134805 2.460256 -5.0418468 -8.100995 1.3302997 -0.943008 -3.1720378 4.1431313 2.0215507 -0.8247768 -2.222168 -0.92473674 0.8542361 -9.379698 -3.4801536 -0.45226663 -7.1300464 10.188454 2.3944106 -1.9924238 -4.2680383 -3.3657057 -0.8200974 8.957385 -2.9006486 1.5637192 -3.5372827 0.8230531 1.8347936 -4.1078687 6.6038804 3.6454105 2.8713002 -5.416905 -4.2000813 3.809828 -0.78362787 -4.4443407 6.594921 -0.44919255 2.1238601 9.038729 0.57400966 3.3209033 -2.1730473 -4.139665 -0.7613053 4.3427296 -2.392287 0.32966146 2.0486455 5.1410317 -5.4971423 0.5842666 2.4857383 3.1561768 4.8662004 1.0634 -6.359671 3.1932793 2.4083307 0.6610245 5.339815 3.7074852 2.5911565 7.306878 1.1560047 -0.4223489 -1.2124064 -6.2848773 1.2823024 6.583125 -9.867333 -5.761686 -5.093378 -5.7712445 -3.6942964 4.623965 -6.708759 1.6520274 -3.1265292 2.0700777 6.2586846 6.583821 -1.4169855 -0.35977143 2.2648149 -1.7087215 3.2141988 0.2623319 -4.4435263 -1.9069827 -11.907267 -10.2696295 3.7016315 -3.9622045 -2.6515808 8.637422 3.7634368 -6.5257053 -0.99415046 7.3589272 7.721406 7.584476 0.2010687 -6.036123 0.2092381 5.050216 -4.485231 1.0277996 -8.129763 -1.5530553 -3.101673 -6.1325784 2.9113529 -9.500345 -3.4450667 -0.5603926 -0.5529561 2.601816 2.7446806 3.4697776 -3.95089 -0.97295195 12.512604 12.188966 -3.0728278 -0.08383086 2.8247309 -5.0310407 -6.710274 -13.403397 -5.7706428 -7.0481944 5.392532 4.5243964 -3.968253 -3.6216123 -1.9906323 5.2509212 3.6198003 0.9334587 2.7426128 11.108934 -2.545994 4.318855 -8.190936 3.203826 0.6967607 0.49982116 5.9114947	Flumioxazin is a benzoxazine that is N-(prop-2-yn-1-yl)-2H-1,4-benzoxazin-3(4H)-one which is substituted at position 6 by a 1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl group and at position 7 by a fluorine. A protoporphyrinogen oxidase inhibitor, it is used for the control of weeds in soya, peanuts, and a variety of vegetable and fruit crops. It has a role as a herbicide, an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a teratogenic agent. It is a benzoxazine, a terminal acetylenic compound, a dicarboximide and an organofluorine compound.
335	-0.10408892 2.30869 -1.325142 -1.8008846 0.3062714 -2.1279671 -2.5652127 1.4056762 -1.458877 1.0163758 2.7515647 -2.272608 0.9697316 4.034244 2.0916126 -0.8277753 1.7044855 -0.14983839 -4.075317 1.7029678 -1.0628378 -1.0196154 0.46308422 -1.745375 0.89164186 -0.7882787 -0.32501078 2.8301468 -0.5113576 -1.9136057 -0.42343387 -0.15789717 1.0923558 1.3811455 -0.1735982 2.1761632 1.1427882 0.9100085 -0.3507594 -0.43701345 -0.7968135 1.5131476 1.7491049 -2.4482808 -1.065981 -0.7315103 3.3591595 -1.2678477 0.44255087 2.106138 2.530558 -0.20232736 0.66914606 1.0817264 -1.6394166 -0.21378665 -1.6870481 -2.5614069 -1.8394916 0.21986988 -0.48915103 -0.09513507 -0.071478635 0.13650414 -1.0102876 0.5529896 -0.9408045 0.7900804 -0.97825456 1.2553365 0.4982765 1.0343373 -0.65724033 -0.1035182 -0.4821335 -1.18265 -1.7961485 2.2011943 2.524984 2.533975 1.2743201 -1.0931404 0.8416516 -0.011534028 -1.2890929 -0.88012296 0.8695036 -1.6863142 2.7546475 -1.126796 -0.627621 -2.3734753 0.13095726 0.6604984 0.6525565 1.2656642 -0.19611117 0.87392455 -2.855071 -0.08129224 -1.2666556 -2.764699 -2.2991867 -0.72428936 1.9746681 0.5168241 -0.22959524 -2.4306405 1.2057545 -0.70004797 -1.1591771 -1.5708442 -1.4480357 -1.2599158 2.6632385 -1.8532453 2.1165953 0.17536326 -0.32088253 1.8895311 0.42209366 0.44021276 -2.0848386 -1.0658917 3.0720198 -2.9895568 1.1108904 1.2635133 -0.00788679 0.56107086 1.7159615 0.6287765 -3.213186 -0.23738337 2.3151782 1.8415987 -0.7174411 -1.6609546 0.85932624 2.6737435 -1.0073014 -0.28530574 -1.1824836 1.4310871 4.605273 -3.043455 -0.51051337 0.63135827 -2.4540088 0.7834355 3.5050335 -2.3066635 -5.778579 1.2657348 -1.0026798 0.3730408 1.1916826 0.23539352 -0.4524549 -3.5278533 -0.39800325 -0.3852439 -1.7118077 -1.0537183 2.1843045 -0.75137717 4.129789 2.162628 -0.9516477 -1.5257487 -0.37985584 -0.2794047 2.7828639 -0.29146034 1.2200902 -1.6655773 2.11853 0.62564063 -2.278882 0.38826165 3.2828665 -0.14680971 -2.7178283 -0.49785239 1.2940358 0.09370076 -3.0573978 1.0660436 -1.3607495 0.61895454 2.3292634 -0.56594485 -0.3497311 -1.3425877 -2.8133821 -0.83667827 0.9833053 -0.99881345 -0.46773258 -0.2999612 0.4353736 -3.8189807 0.7930268 1.2829502 -0.028653217 -0.07613228 0.10313821 -1.3062783 2.8465934 1.3906801 -0.52354145 3.0540366 0.11748184 0.7495632 1.3557118 -0.14555794 -1.1780739 1.8819308 0.040016033 -2.09184 0.94384384 -3.0812078 -2.3801017 -0.9282908 -3.0857859 -0.23975798 2.9238617 -0.5448284 0.20045139 -1.9748625 1.8051885 4.100134 0.7595275 -0.74284726 -1.7260818 -0.38134813 -1.8946401 0.36537218 0.26831815 -1.0642083 0.17778459 -1.9459912 -1.4570615 0.057403207 -0.43710327 -1.3696958 0.82598233 -0.15453067 -1.7355443 1.549531 -0.16163033 3.0837502 1.299865 -0.62279207 -1.2081988 -0.004016347 0.82616776 -1.7380707 0.09327211 -2.2701397 -0.5710538 -0.6977276 -2.6513214 1.4157786 -2.9539824 -0.51267165 -0.7568588 0.1981789 -0.52092016 2.2287927 1.1532739 -0.77272165 0.37189943 3.0297158 2.8932698 -2.320424 1.858021 2.59497 0.59522754 -0.363832 -2.97373 -3.0058331 -2.086303 2.7405844 1.3754404 -1.5939944 1.8573923 0.050739415 2.2809098 0.38658825 0.28891534 0.7384997 2.3546908 -1.3282458 0.28880405 -2.0147421 0.7357802 -0.019753292 -0.021227872 1.401631	O-cresol is a cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite.
76406	-1.094996 1.4275216 -0.53887993 -2.2423358 -0.3484461 -2.6136796 0.18459786 1.4940174 -0.5381812 1.6557326 1.1987234 -1.688241 0.48175177 -1.7496316 0.1668917 -2.1672828 1.0265405 -1.1445581 -3.249322 1.6337175 -1.6462553 -3.1295967 -1.6030855 -3.543256 -0.6576178 0.8920902 2.4209511 1.9256425 -1.254525 -3.4162467 -0.7948286 -1.491708 0.7792039 3.1121273 0.8867992 2.7223485 0.008447364 3.264794 0.88801163 3.2287128 -1.4017076 0.91378355 -0.06683665 -0.75381124 -3.1323693 0.39228678 0.003581956 1.0249648 -0.92582744 2.6538882 1.8986901 0.5442367 1.4961851 2.6759012 2.2019088 -0.42775345 1.1279365 0.5281791 0.33952996 -1.3451211 0.9392446 -1.2839847 2.0939047 1.61426 -2.0507927 0.7289424 1.9132546 0.16604629 0.72566664 0.3566075 1.2448078 1.7129025 -3.0485368 0.3771025 -0.9386687 -1.2915075 -2.4648545 -0.026965097 0.97390115 0.9526935 -2.55884 -2.7208896 -1.4952261 1.938512 1.8484209 -1.4840171 -0.78874874 1.1965843 2.005302 -0.60773915 -0.85492074 1.4470395 0.6991211 2.8899379 -0.07553006 -0.09079997 1.4146338 -1.0256069 -0.45915115 -0.31240082 1.1807798 -0.027611814 -1.9405694 -1.2292435 -1.065819 0.08346274 -1.8328227 -0.5499608 0.18342048 2.7117782 -1.96251 -0.25385645 -2.646176 -0.42847103 0.7143779 -1.197813 0.68992203 2.103435 -0.33562705 2.847997 1.0362521 0.30637288 -1.0310059 -0.81297505 0.65107775 -2.44688 3.0776973 2.3501916 -0.8313635 2.333272 2.2953086 0.5767359 -3.038541 2.358269 2.299941 -0.29355437 -0.54240066 0.23633648 6.728531 1.872558 -0.6934668 -0.74752975 -0.08402538 3.0133336 3.26174 -5.2809925 -1.4064153 2.578797 -2.5420759 0.6685174 0.38358885 -0.4068063 -2.6122344 1.6932516 0.062977 -0.324449 3.6822546 2.31391 4.244763 -1.54419 -4.927527 0.011843048 -1.4925239 -1.9784353 1.4814599 -2.0688214 3.4013553 2.3815958 -3.4957814 0.9289845 0.5790278 1.8328265 1.3897892 0.9615467 -0.19119172 -0.79999864 4.693617 3.9132128 -2.7384484 -2.9805245 1.7138362 -1.1325572 -2.4047463 1.8411499 2.067976 1.5016266 -1.820766 0.37426484 0.49176228 1.282651 2.6904747 2.5814984 0.78981453 -0.63134545 -0.82194537 0.4825644 2.3428767 1.4845222 1.1786728 -0.5035071 -2.5861828 -0.72793126 0.81081676 3.1566923 -1.596493 -1.0367687 1.550816 0.9270828 0.98862046 1.6289191 0.12801798 0.7927315 0.53863347 -1.9251634 2.3328156 0.4991731 -2.6778207 -1.1722147 2.0513666 0.5957794 0.039740466 3.3156378 -2.7942472 2.5149932 -2.8131866 0.71914893 -0.63607144 3.1241064 -1.5501398 1.119985 -0.49371773 0.5782718 -2.8943717 -2.0638723 0.7673706 1.2828045 1.6138471 -0.12066251 -1.4963008 -0.46774036 1.2803011 1.3959173 -0.08614871 -0.3745081 0.70257586 -1.8329763 0.7960406 -0.5515167 -1.6877011 0.46805775 3.486878 0.42254084 -0.4399887 0.6225941 -1.1656764 -0.60512877 2.754448 -1.2984773 -0.1897783 -1.4031699 0.65718716 -3.2932901 -0.8698983 -0.6479281 -0.32793206 0.61307335 1.4493717 0.7538058 2.4841964 -2.1597419 -1.1937685 0.5374871 2.8240747 2.5993516 1.6578392 0.29908442 -1.4553156 -0.53514135 -0.25251192 0.008851245 -2.7359748 1.3296843 1.2557157 -0.32477653 2.3435953 -1.0024095 0.281643 0.42881182 2.4676323 -0.31152695 4.6918015 -1.3675605 2.3040855 -0.531896 -0.33719832 -3.7747827 0.6161398 0.27727824 3.1501818 1.7438213	N-acetyl-beta-alanine is the N-acetyl derivative of beta-alanine. It is a N-acetyl-amino acid and a beta-alanine derivative. It is a conjugate acid of a N-acetyl-beta-alaninate.
72193639	-2.1837974 8.713687 0.42609826 -6.362799 1.9859893 -22.83129 -8.296437 3.744144 1.3347468 3.782561 14.576244 -15.406149 0.91765577 19.075977 14.831481 -0.22131371 10.278886 -1.7631437 -28.694418 12.469394 -7.5170574 -15.625268 -0.33600694 -14.123178 -1.2150266 0.7307241 2.1707988 16.718578 -4.3700895 -5.6372313 -0.4390167 -2.41545 7.495497 8.308704 8.139396 5.1712484 0.66518056 7.128673 3.257407 -2.6379423 -7.863814 3.7065778 -1.6696512 -11.004929 3.2475884 -2.1837614 11.417953 -3.9872584 2.4003553 19.132267 12.96798 0.730266 6.102058 6.104603 3.2092905 3.7954407 -13.28697 -0.5617759 -4.2688103 -1.7788191 -4.7459264 -6.644543 -3.5099328 4.7966022 -2.8825564 -1.4639852 3.0639546 3.3841207 -2.3369 1.8785545 8.299327 0.5700059 -5.6045794 4.269841 -5.529167 -9.295552 -19.042004 21.54634 13.032921 12.747557 -0.6980156 -10.089913 -2.827347 0.663067 3.1747482 -3.1779413 0.5095235 -3.4891188 18.521658 -8.14446 -1.3150831 -12.704391 -0.43186966 1.2809258 3.1899588 -1.0930227 7.1204734 1.1560464 -10.72342 0.13352555 6.314613 -11.574852 -17.640366 -4.1805377 11.222352 3.8513987 -1.354015 -6.162609 5.877291 -2.6532137 -9.419681 -1.2214038 -3.8961442 -2.9199777 18.626108 -10.632422 0.10407309 1.3796766 8.261501 14.654961 11.47471 -0.5520657 -12.202565 -6.4734693 15.3033 -19.258026 12.351893 14.322654 -12.299169 5.1461735 2.3253577 2.3007448 -17.484404 3.27317 24.571928 12.017726 -1.0989083 -10.587175 12.757077 16.55952 -7.3352838 -1.6695079 -1.1785004 8.18757 25.600296 -16.606197 -5.966236 6.475371 -13.824418 2.571014 17.668457 -3.4497123 -25.402948 5.7815566 -5.722934 9.175709 15.175094 5.4527473 6.875623 -14.758943 -11.386195 2.1055095 -3.1927783 -5.583673 16.604595 -5.359242 27.991352 10.24536 -5.9410357 -8.045562 2.2921658 9.520548 13.755921 -3.7067542 2.2621272 0.18614542 12.546664 4.5417542 -8.635698 5.1969485 3.026223 -3.9097707 -20.220032 -6.0788918 7.26393 -4.682353 -8.138374 -0.025500119 -2.1925683 2.485462 11.600035 1.5436192 3.5304477 3.6377163 -9.863948 3.043706 9.763421 -3.4047859 -1.2069631 -2.652651 3.8824604 -13.946971 6.8086357 7.765599 0.2943184 -3.205449 -3.330565 -3.1436594 8.890798 5.7564907 -1.7580781 9.364808 -1.6086419 -2.9057367 4.7248735 4.105842 -2.8974721 4.8374896 1.9968916 -8.69033 2.7516415 -10.876863 -10.629885 1.4341553 -10.574294 -4.4880176 5.4016438 -2.687529 3.7527752 -5.779598 7.863231 15.837081 5.5845203 -2.848682 -8.803355 -0.99260455 0.37201113 1.3908544 -6.361977 -7.7506547 -0.48673669 -9.588379 -6.577496 -0.1454327 7.355784 -0.6357389 2.157218 -4.131222 -4.436873 3.4055126 2.4307966 12.315463 1.4358351 4.9104137 -3.4145594 2.1722896 4.284435 -15.024442 -1.1045423 -7.6813607 -3.134341 -11.136896 -7.5712767 4.6166425 -11.613996 -0.28733152 3.5644474 3.3423798 3.834493 6.809395 5.154055 -4.662593 -0.51140976 18.123701 17.669235 3.2963698 6.0431833 6.861949 7.4500523 2.05584 -12.361596 -10.826036 -6.681428 9.407941 12.530651 -10.510125 5.4898233 -4.230814 14.521371 5.1149845 2.0770395 -0.37120157 15.926814 -2.3978107 5.5075445 -11.934044 4.605262 -6.9535427 7.7351727 6.655876	Delphinidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is an anthocyanin cation, a beta-D-glucoside, a cinnamate ester and a polyphenol. It derives from a delphinidin and a cis-4-coumaric acid.
56927933	1.6093019 1.5757021 -1.244057 -1.0657423 -2.5224698 -2.9455824 -1.7457196 -1.7357885 2.7983124 4.9835863 3.759326 -3.6568472 -3.1803503 7.4729886 1.7560706 0.7781778 9.206499 -2.638922 -6.940056 3.165539 -2.6302986 -7.658531 -4.4341645 1.1533232 -5.691077 1.7434654 -0.09115258 8.925523 1.3213327 -4.378146 1.6291085 1.4895055 -1.5288876 3.9298215 7.923964 -1.4049193 -1.3085374 3.4935682 -3.7163568 -1.1927304 -4.7440877 2.9918416 7.763626 -2.4926085 -1.5674069 -2.621275 0.94679755 -0.26030594 -0.23767187 4.8330564 3.4908636 -3.940726 3.8316667 -1.7888706 2.6514974 6.0140357 -1.4497637 5.55534 -1.6674432 0.23929717 4.515089 -3.6651938 -1.4358722 7.7948656 -3.0230622 -2.0023954 2.1935394 3.9792752 1.5572102 -3.8472145 -5.5055614 2.2117014 -5.4075065 -0.10472048 3.5189955 -3.7510548 -1.3888338 5.4471846 1.9466071 2.5011814 -2.7585497 -0.2520232 -1.0856444 4.5322647 1.274767 -4.228229 3.6581578 -3.2786071 6.374976 -2.2408848 2.8528395 -1.2442377 -1.9892846 1.0313001 -1.2697248 3.1957088 -0.3086854 2.867498 -2.6844778 -2.7927847 2.4216478 -6.9486237 -4.799078 1.294142 5.561602 3.9761367 -4.5898438 -5.6342306 -3.9631793 6.222952 -5.850826 3.3712435 3.7128992 -1.3968534 5.7663593 -5.553254 0.9164413 -0.21487328 3.5649033 5.2709746 1.4396439 2.7987885 -2.499285 -1.3875148 5.7694526 -8.695937 7.242586 1.4596223 -3.8148208 5.901522 1.4935613 1.2337797 -6.7034125 2.89378 6.859405 3.0141535 3.0084896 1.8532997 6.179919 5.186727 -5.0438967 0.40421182 0.35576686 1.8874972 0.57200164 -2.75382 -4.9028635 4.1265445 -4.6323395 -0.43055612 -2.8262374 -0.9853 -4.5919323 2.4197497 3.3040705 -1.460826 4.117041 2.2376094 5.573115 -3.9155045 -4.2305193 1.4394182 -3.7354476 -1.8871834 -8.562968 -0.2689357 8.134271 1.9110237 -4.9360695 -1.8938618 1.3593543 4.454648 0.86841553 1.8696878 -2.9644687 -3.4081187 -1.023665 5.444409 -1.859965 1.264819 -3.1111927 3.528284 -5.0594196 -0.38036054 2.6188173 -1.1245581 -3.092014 0.2637248 2.6806493 1.3667779 5.773359 3.364631 2.5828605 -4.0516596 4.308041 0.66124386 4.3615737 -0.77130586 1.7892908 2.7669353 3.2221706 1.8788406 3.5217857 5.5738473 3.4768505 2.8423612 2.472371 0.38305125 1.5066729 3.8716884 -0.15039729 -0.494872 -3.8195338 -5.424888 0.7863815 2.2883527 0.79403526 -1.1096594 -0.20626822 0.7799926 3.3737304 -4.331441 -2.0850365 0.6180319 0.6948451 -5.4721055 -3.1357086 0.9631241 0.82118315 4.631033 0.036623165 0.010088539 2.4329545 -0.8102955 -0.26563922 2.2844794 2.692545 0.12219832 -3.059903 -5.462131 -3.7837496 0.23659728 -3.074372 1.901429 -3.5848985 -1.0648234 -0.8083523 3.6678889 -1.7680761 -4.2565875 1.2181084 0.61819726 -2.841811 2.6421916 0.46270844 5.905173 3.2506325 -2.5684266 0.7803722 2.4106612 -5.7670336 2.0324051 -3.4560962 -0.50515556 -3.1442416 -2.8710845 0.70908564 -0.4411088 3.7790496 -1.8079433 -0.65331256 -2.2915246 -2.4358976 3.6653886 5.017451 -0.8996302 -2.1648946 -0.34341472 -1.6472234 -4.045008 -6.580481 -2.5025494 1.1300405 0.6462736 -1.72325 -3.8975554 -8.202727 -1.0903808 6.8897686 3.060346 1.0681078 -2.2263665 8.700765 1.1291921 -2.486992 -7.8090277 1.4767997 -1.5429945 1.0404131 3.5265958	Avermitilol is a carbotricyclic compound that consists of decahydro-1H-1H-cyclopropa[a]naphthalene bearing four methyl substituents at position 1, 1, 3a and 7 as well as a hydroxy substituent at position 4 (the (1aR,3aS,4S,7R,7aS,7bR)-diastereomer). It is a sesquiterpenoid, a carbotricyclic compound and a secondary alcohol.
18614	-0.27962738 1.4914987 -0.22127253 -1.2110529 0.4311343 -2.6411524 -1.6572119 0.83020616 -0.7933805 0.9439915 1.0058728 -1.9390846 -0.17320998 -0.11318034 -1.3577533 -0.6797616 1.176099 0.36843872 -3.4669266 1.2174889 -0.7131068 -1.0553436 -0.45497504 -2.2872388 -0.60335046 0.30128402 -0.49745566 1.9515373 -1.0371627 -1.8262314 0.31375065 -1.311244 0.14186575 2.444147 1.3068284 1.1304381 -1.9988984 2.9003365 0.6712264 1.9564496 -0.33284837 -0.2285151 -0.6066867 -0.76576936 -2.550332 -0.8271887 -0.8505122 1.2601575 -0.040362373 2.292953 0.88526815 -0.013975143 1.1354388 1.6802901 0.5551207 -0.44484293 1.4398322 -1.2946886 -0.772489 -2.0746775 -1.244006 -1.3008943 1.38622 2.6582682 -0.5372471 -0.043458045 0.7198297 0.81536895 1.2173629 0.8910256 0.1727176 1.7089468 -2.1987698 0.9539898 -1.0169215 -0.95972013 -2.1652532 2.1652 0.8694315 2.346676 -2.2395668 -1.4676759 -1.1845918 2.2632194 1.5445981 -0.47084305 -0.104766995 0.88926554 3.3149137 -0.9769383 -0.60457647 1.751972 0.41644502 1.4044226 -0.5387573 0.100614786 0.8218443 -0.36484528 1.5099399 0.71311677 0.9324647 0.08446923 -1.2959406 -1.1043102 -1.2434185 0.6388383 0.751056 -2.024816 0.61549735 2.552679 -1.4969997 -0.3261966 -2.7187796 -0.07177417 0.68065464 -0.31053764 0.51985884 0.5729722 0.6611274 1.0447497 2.2462642 0.40750086 -1.8959613 -0.12587282 0.707929 -3.6100972 2.7194855 1.8165277 0.5166472 2.2128682 3.021779 -1.0645697 -1.2925147 2.800302 2.0881658 0.055835955 0.07358177 1.4858665 4.372996 1.7866278 -1.6016095 0.028920144 -0.76330066 1.0923827 3.137884 -3.8285885 -2.153574 3.4446058 -3.2192967 1.3300774 1.349369 0.83207095 -1.8678422 1.0551646 -1.2221061 1.5321889 3.115181 2.5347009 4.117846 -1.3290284 -3.9873097 0.018211149 -1.7880882 -1.9368207 1.5075675 -1.2693305 3.5056272 2.705739 -2.2892377 1.4002683 1.6751844 2.0412729 0.14663492 0.47863224 0.19490062 -0.9884944 3.834876 2.3362923 -3.0342195 -3.305077 1.5041914 -0.34090337 -1.2540176 -0.075271405 2.5877638 0.8379512 -1.3457873 0.54483217 1.1142142 1.7858442 1.8775892 2.547443 0.5571065 -1.0781406 -1.0837061 0.2392498 1.3398991 1.790125 1.1156522 0.06685765 -2.2182577 -0.52610177 1.5328125 1.9093837 0.3178539 -0.6783908 0.31959662 1.5733111 0.3043261 1.5218803 -1.09953 0.26897493 0.4412763 -2.202058 0.58684695 0.32140458 -2.082198 -0.8380718 1.6235597 0.19736584 0.19062002 1.1183023 -1.1652634 2.1853864 -4.241079 -0.16749161 -0.89964265 0.93770677 -1.790058 0.42512035 0.8441738 1.3204467 -2.3886232 -1.5900967 0.5176312 2.006144 2.8226783 -0.20172432 -0.8539584 -0.09764982 -0.08512252 0.7212029 0.49472022 0.27977657 0.42550382 -1.0459523 0.7962505 -0.09864107 -0.7266821 0.9618701 1.804388 -0.37395057 -0.7833255 -0.54059577 0.745651 -0.22920305 1.2361045 -2.7145789 -0.4151619 -0.9732643 0.62086177 -2.2413995 -0.23542291 -0.46831226 2.1363053 -0.3421594 0.46192306 -0.32179204 1.5543888 -0.8110956 -1.6535189 -0.014784992 2.1091545 1.0455537 1.4539498 1.7419093 -0.6189573 -1.4660995 0.6563032 -0.19662967 -2.4475183 -0.8974778 -1.3254108 -0.53000355 2.7170334 -0.46093303 1.5102761 -0.47005934 1.5004597 -0.37809312 3.3716884 0.08176118 2.8362238 -0.8127996 0.6577516 -2.8082922 0.7328318 -0.05855158 0.7397783 2.7359638	Methyl 4-aminobutanoate is a methyl ester resulting from the formal condensation of gamma-aminobutyric acid with methanol. It is a primary amino compound, an amino acid ester and a methyl ester. It derives from a gamma-aminobutyric acid.
14891	1.7610466 1.9685081 1.07545 -4.2778487 -1.3891029 -1.6717564 -1.840455 3.8609195 -3.0417135 3.5030913 2.5066772 -2.8412614 1.263112 -0.8349462 -1.5025768 -2.6970108 1.4072821 1.5635598 -3.3891375 0.15003037 -3.6736588 -1.7068374 -1.9562491 -6.694422 -1.7959899 2.9487941 1.221022 4.8091507 -2.8313909 -3.0929282 -1.017863 -3.451204 -0.41572452 3.5456815 3.974396 2.155865 -1.864256 7.586805 -1.3728858 4.7223625 -1.385287 -5.1662006 0.8680302 -0.08781944 -4.273406 0.064159244 -1.4162661 0.7022936 -1.7483745 2.7209315 4.171173 0.90216833 4.0233455 4.106657 2.283694 -1.9685011 0.7198386 -0.0036123097 0.28226143 -0.8316423 -0.07154713 -4.2019954 -0.7948553 6.6220746 2.7881892 0.39845446 0.18228401 -1.5655018 3.4757836 -1.9563917 1.4526277 0.08792562 -2.4646552 2.0151432 -2.0068743 -0.20571196 -1.8270978 2.622498 1.2557336 1.5105286 -3.4531171 -1.9940809 -0.015969306 3.2339125 1.232084 -0.08036341 -0.07020497 2.3236399 4.349874 -2.2279785 -0.20873834 4.954078 2.5279393 0.4906428 -0.4474532 -1.062106 0.8635765 -1.1680566 1.8583512 2.933714 3.10567 1.3628356 -3.0742598 -1.0523695 -5.6929827 2.5694847 0.74667627 -0.77745616 2.6810188 3.6018898 -1.9946867 2.0402467 -5.0610685 -0.44701207 -0.8296619 -0.67613703 -0.763014 0.21511313 3.1370432 4.800517 5.7367597 1.0528169 -2.600116 -0.9549769 1.3098872 -6.655914 2.2070687 3.9707065 0.10239515 1.7249709 4.7760534 -5.0546227 -2.7433286 1.424284 3.0281456 -1.3775902 2.1780074 0.5247677 7.785764 -0.080991685 -3.3338087 0.48010117 0.6825267 3.497137 5.4407816 -7.329661 -2.2637825 5.4288354 -4.737637 1.2988346 0.23760036 0.06276113 -4.697532 1.5165675 -0.7165177 1.0184534 2.3289256 5.817402 7.594118 -0.2999083 -5.797148 2.4413626 -2.1024888 -4.119913 2.8930278 -0.3784501 1.80547 4.6577563 -2.1325264 4.006526 1.2452867 2.866833 -1.1253563 -0.47614536 -0.503861 -0.76653904 6.7614174 1.8866638 -4.0236406 -5.145365 2.3837433 0.6204835 -1.5042825 1.1405573 4.6253204 1.180021 -3.4342546 0.28298566 2.2845848 4.4029584 3.3274457 6.7345133 -1.6962808 -0.42256826 -1.980701 1.8260223 1.958707 3.3993785 3.2624505 0.45632142 -4.8162217 -0.6162198 2.83425 2.6864786 -0.7843225 -4.632708 0.87004304 -0.3280416 0.5544652 0.9432163 -2.3868275 0.83855414 1.7284281 -4.977367 1.8164757 -2.4827597 -3.6591573 -2.9668403 4.5585375 -0.9441945 -1.0629778 4.4056044 -2.8492324 3.6842964 -9.886223 1.465242 -1.615481 0.33792582 -3.9256153 2.7120261 -0.5010578 0.054270446 -1.5567721 -3.0843716 1.5339725 0.32393026 6.1361246 -0.7499434 -1.7164717 -0.13376454 0.7073136 -1.2357908 1.8492934 -2.3430684 1.4658537 1.0597835 1.0521741 -0.6478888 -2.2305734 3.660014 3.5768661 0.26889753 -0.726284 0.7897181 1.4247653 -1.4518553 4.3688207 -4.554559 -2.9841266 -3.1035252 1.4124974 -2.9243674 -0.5879359 -3.225678 0.6767036 0.86673623 1.0325413 -2.8464093 4.049785 -1.3164027 -4.1926956 -1.0778736 2.56961 2.8735836 -0.048145033 3.9338126 -0.11318776 0.083961785 2.2031887 -3.3240695 -4.959226 -0.58792186 -2.7773473 -2.0302987 3.8792844 0.63666797 0.08733939 -1.5906744 3.5265718 2.7224364 5.5004106 1.7125299 3.6371505 0.8698976 1.3332088 -2.651056 2.6862903 0.14658482 2.5489988 3.2418895	10-undecenoate is an undecenoate that is the conjugate base of 10-undecenoic acid. It has a role as a plant metabolite. It is a conjugate base of a 10-undecenoic acid.
11719580	-0.43734005 7.954888 1.3478601 -4.952279 2.6951382 -16.694395 -5.1347327 3.35142 0.92112875 4.381994 8.251441 -9.344384 0.68727666 10.215593 7.701304 -2.1634746 5.6435013 -0.8381047 -19.75261 8.855095 -6.215111 -10.697028 -3.4499846 -11.080748 -4.0315166 0.5901334 2.871182 11.949363 -3.5237508 -5.582035 -0.74990535 -2.4494622 3.6033416 6.0499825 9.342979 3.550075 1.4929427 7.360802 1.3450955 -0.09350395 -7.0348663 2.9888594 1.0109357 -5.1075916 -2.0056748 -2.041125 6.408758 -0.6031725 -0.63189465 13.52934 9.697954 0.7490349 4.246285 2.5827918 3.8416405 0.19813982 -7.1504946 0.25246465 -2.4513364 -0.7220271 -1.9509572 -4.102516 -1.4538503 4.5062537 -2.4150507 1.2053113 1.3055149 0.88095677 0.04216367 -1.4919466 3.6948884 2.3823369 -5.481339 4.390511 -2.9157093 -5.8620505 -13.624958 13.576493 5.349533 8.270725 -2.4907238 -6.866626 -1.5114748 0.30993927 1.6223537 -2.372642 2.1880903 -0.61956555 11.738915 -5.2542896 -0.85004133 -6.0420914 0.94227916 1.8569515 0.6477971 -2.8432164 5.587292 -0.18246791 -7.0571604 -0.4669857 4.9258423 -4.1178546 -11.355697 -2.8057368 6.538794 4.113958 0.37675518 -4.9221287 3.366409 1.8014556 -6.0072145 -0.9187956 -3.825122 -3.1500409 12.82273 -7.181118 1.0581404 2.8495755 5.678766 9.45949 7.655265 -0.054425564 -9.547008 -4.40265 9.559747 -16.551935 10.394122 10.269478 -6.7230577 5.3732824 3.5305765 0.808085 -11.564736 5.355656 16.178972 7.1731606 0.31653392 -5.41343 10.491922 10.660756 -5.047285 1.2363505 1.0016601 4.7268724 18.968443 -12.69347 -5.416134 8.516029 -10.908989 2.8862233 12.196149 -2.1343129 -14.361825 3.6320937 -3.6748865 5.8964157 10.547651 5.9444113 9.736011 -9.096208 -10.654984 1.2540061 -3.4028347 -4.2251143 10.545522 -2.8019552 21.729494 8.26647 -6.6059346 -3.2161305 3.8505692 8.07441 8.658621 -1.3069816 0.5071923 -1.3401799 11.063004 4.0128465 -7.6826673 0.6168511 2.4228847 -1.7286876 -13.782746 -3.250639 4.8589168 -1.9908557 -4.5630617 -2.1236374 -1.7480094 0.7421713 9.968165 3.0860014 2.0548956 1.7910287 -3.9766865 3.7134447 6.6009436 0.2055175 1.2562262 0.09936769 -0.5471898 -8.728835 4.447328 8.052156 1.5073994 -2.6550298 -1.4784008 -2.479891 5.6867805 5.025927 -0.89098275 4.0955505 -0.5148367 -3.990469 1.5365989 4.4720173 -3.802152 1.2865064 3.0052557 -6.192388 1.3220606 -5.7090535 -8.291396 2.8282056 -9.141046 -2.7801442 -0.113365516 0.20283318 2.168302 -1.7064619 4.4072843 10.040476 2.8487952 -2.575212 -5.1533737 0.19206282 4.03315 0.1377144 -6.5189934 -5.208863 -0.8606555 -4.8813095 -2.4488199 -1.2682532 5.560487 -0.50563663 0.92068326 -3.458837 -3.71382 2.3897796 3.2670562 8.193988 -0.60927796 2.8763216 -0.8939387 2.609214 3.31148 -11.827025 -3.4489567 -4.425629 -2.891532 -7.325854 -5.0711823 0.775042 -4.6787715 -1.452049 4.084379 2.5120873 4.16373 2.6782236 1.1176566 -1.7077649 1.0585072 8.296957 12.743552 5.058883 2.343421 2.0920773 5.081206 2.7064607 -6.7763968 -7.1152034 -4.25563 5.013725 8.663451 -6.2689657 2.8493972 -3.5161805 10.32482 3.7588034 2.6131294 -0.5484023 12.264416 -1.1304377 4.4055715 -9.423054 2.1375952 -3.9660506 5.7435937 5.888119	6'-coumaroyl-1'-O-[2-(3,4-dihydroxyphenyl)ethyl]-beta-D-glucopyranoside is a cinnamate ester obtained by the formal condensation of trans-4-coumaric acid with 2-(3,4-dihydroxyphenyl)ethyl beta-D-glucopyranoside. It is a phenolic glycoside derivative obtained from the aerial parts of Globularia alypum and exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cinnamate ester, a polyphenol, a beta-D-glucoside and a member of catechols. It derives from a trans-4-coumaric acid.
91587	-0.28785643 4.0843306 -2.631887 -0.6915703 -2.485364 0.10909024 -3.125136 1.9104409 -3.4012988 2.9426353 4.0566015 -0.8193861 2.8875375 3.211883 1.6355414 -1.6336049 3.159434 1.0507996 -5.2118654 2.2746313 -2.997345 0.01614967 -1.4704969 -3.3510444 -2.3733475 -1.7538521 -1.7227762 3.7303846 -2.176343 -3.3082962 -2.7110562 -0.39242777 0.9733782 2.8286736 1.9412894 2.0134141 1.1875157 2.0454981 0.8030207 -1.075604 -0.9418342 -0.61800253 2.0852268 -2.0786123 -1.5505446 -2.1429858 4.961152 -3.2082276 -2.8824244 -0.1696024 5.675017 -0.34145153 3.3632984 3.4274435 -1.0218269 1.8354467 -3.5020347 -1.7169031 -2.5715675 -0.0050334223 0.041403938 0.52242196 -1.6630069 4.808445 -1.1865547 2.3548965 -0.060497284 -1.4397084 1.2380061 2.4563339 0.5112192 3.222426 -1.7491004 -0.168963 -0.98868173 -0.1284779 -4.736326 5.3592033 5.1790004 5.542185 0.8100359 -1.418302 2.3194892 3.0045161 -2.0314765 -0.69757694 0.8590484 -1.7678263 6.734042 -1.5379847 -1.4030124 -2.9627972 -0.3380608 1.3605436 -0.9928907 1.319446 2.0109813 -2.3900895 -2.2218447 1.4568872 0.14006501 -2.6271293 -3.7617779 -1.6313158 1.0851849 0.86079425 0.7008778 -3.1406717 0.7635409 2.6068132 -1.4580677 -2.260659 -3.8330324 -1.5262243 0.4042318 -0.11142456 -0.44642672 -0.9582969 1.2266666 3.690458 0.18287192 -1.4625382 -4.383525 -1.5291522 5.2955275 -5.2355313 3.2402916 1.8615115 1.2721084 1.1310301 3.3233635 -3.5732377 -5.7810407 1.6861538 4.8010454 0.626972 0.017908566 -3.701892 0.9646637 2.7891731 -1.7583954 0.8962473 0.079210564 3.0242534 6.414343 -3.4966488 -2.996815 3.110805 -4.1573286 0.84804595 4.206869 -2.9624312 -6.6755996 2.5484145 0.49650472 -1.0812031 0.9574208 2.3276265 0.4485739 -4.6564054 0.69376415 0.7291967 -4.5927167 1.0242765 2.0858905 -2.1538897 5.7940106 3.230425 -1.7887998 -1.3381582 -0.41546255 -1.6510487 2.7365775 -2.393201 2.5493855 -2.3599958 4.1498413 -1.2757689 -1.6639252 1.9446946 3.459474 0.89279974 -2.05721 -1.7767104 3.0398679 0.78833115 -6.2391872 2.6021783 -0.58163273 -0.55315155 5.1001554 1.2439958 0.1426865 -2.3254375 -2.097691 -1.0941404 3.7812243 -0.042222053 1.1635784 0.79261804 0.26544645 -6.059329 2.860579 2.346094 0.33436537 0.23355386 -0.26391244 -3.9900513 2.471196 2.053645 -1.0830761 6.266616 2.7216194 0.71800643 5.4442344 0.39313748 -0.850485 1.7384285 1.3039614 0.94885117 2.6313226 -4.8282876 -2.2207687 -0.75960886 -7.6926355 -0.15387258 3.5223794 -3.131102 1.0828719 -0.95233715 1.1411844 5.6871357 4.2685623 -1.7384503 0.06519064 0.0649324 -1.4328907 0.79908705 1.1874427 -1.9163556 0.85907555 -5.1579103 -1.6517768 -1.3049899 -2.2104197 -1.690289 3.2987425 -0.58871365 -3.8276422 1.6827081 0.5375951 3.5458891 4.940731 -1.37377 -1.2190707 -0.12012617 2.3618531 -4.356935 0.19842975 -4.2961917 -0.70013416 -0.42397696 -4.7252812 -0.51576877 -3.4816215 -2.27981 0.13303465 0.33025908 2.2994602 2.6151457 -0.5530726 -0.96335053 1.4032739 5.148656 5.56911 -3.2267742 2.3928 4.6331673 1.0587598 -2.968099 -6.277885 -5.9731126 -6.2752542 4.8013296 3.7474365 -2.6485724 0.43960232 -0.6261606 3.5821216 1.4422504 2.3797379 0.5647134 5.1317177 -0.08422811 2.9106834 -0.7672222 1.748515 1.8331815 0.021506153 2.353562	Probenazole is a member of the class of 1,2-benzothiazoles that is 1,2-benzothiazole 1,1-dioxide substituted at position 3 by an allyloxy group. A fungicide used to control rice blast. It has a role as a plant activator and an antifungal agrochemical. It is a 1,2-benzisothiazole, an aromatic ether, a sulfone and a benzothiazole fungicide. It derives from a saccharin.
8003	1.3057626 0.8871578 0.53112054 -0.7410467 0.8692831 0.27531612 -1.4450455 0.4886548 -2.4038749 1.0769697 2.395607 -2.3390236 0.8417222 -0.11184922 -0.47512817 -1.0488901 0.07879023 0.12990506 -1.9883115 -0.4649849 -1.2493764 -0.8521896 1.1773274 -1.9452201 -0.083765805 0.3137567 -0.390965 1.194898 -1.2146766 -1.9691684 0.3889797 -1.1803683 -0.877023 1.4956591 1.213574 1.1290355 -0.69074893 2.1127415 0.047164395 1.4378275 -0.46789038 -1.5215011 0.1661182 -1.0057697 -1.5278356 0.20636545 0.04700795 0.23836957 1.0682261 1.2139044 1.0767806 0.6985229 0.88802505 1.4397238 -0.029486641 -0.975544 1.1463248 -1.1179428 -0.37428498 -0.80128497 -0.43615666 -2.4700737 0.90928096 3.2738104 1.7297523 0.39518613 -0.2872873 -1.1593261 0.4946537 -0.040950358 -0.43302745 -1.2446998 -1.6192408 0.39917827 0.0076890774 0.31849015 0.24463479 1.4742287 0.16162752 -0.42537162 -0.59731233 0.29300725 0.17684494 2.2592244 0.14790255 -0.14519005 0.6975383 -0.19921802 2.5519838 -1.2829274 0.8905476 1.5632707 0.50930643 -0.48132828 0.441364 0.7653742 0.5262066 0.42517 2.1089375 0.8412178 0.62107277 0.61174023 -0.6724538 0.58931684 -1.6293501 1.7026054 0.77089536 0.24200593 -0.4473408 1.9519523 -1.0704675 0.36228058 -1.6818388 -1.1515949 -0.17895894 0.2862695 -0.10762298 1.419592 1.6158102 1.0248111 2.1481378 0.57071686 -0.5230918 -0.4333115 0.58119917 -2.3311567 1.3657779 1.5605731 0.84757996 1.6012028 2.401277 -0.9107249 -1.7756273 1.5632107 1.267986 0.17662315 0.8999244 0.9149318 2.4939315 0.9232259 -1.3154861 0.2703421 -0.9358777 0.3801075 1.720727 -2.4386206 -0.9173258 1.5451959 -0.99338776 1.0590041 -0.43329024 0.2580368 -1.959634 1.0039374 -0.81335056 -0.2284335 0.77954435 1.7648712 2.6120343 -0.5931008 -2.0028138 0.29647547 -1.4020207 -1.4624965 1.7379832 0.004284651 1.1810058 1.7137688 -1.5018531 1.3407056 1.4402163 3.0737076 -0.48887208 1.1337159 -0.8268231 0.45929438 2.4687352 1.521129 -1.8105016 -2.591593 -0.009938404 0.7548006 -0.7393773 0.5648401 1.873323 0.4040779 -0.5126453 0.20904504 0.60022295 1.2788597 -0.4438742 2.545959 -0.44135112 0.27272457 0.58340144 -0.1488694 0.47607502 1.028451 0.80232793 0.6264093 -0.15929636 -0.37044305 0.18670015 0.95915943 -0.4059297 -0.26378232 -0.005867839 -0.105348445 -0.24945755 0.80213886 -1.5184143 -0.3890596 1.4426693 -1.5236384 0.35886174 0.2929072 -0.8921646 -1.0452211 0.75059104 -0.7532274 -1.1097224 1.1283897 -1.0748485 1.282384 -3.246059 0.65339947 -1.0958405 -0.48124033 -1.1393577 0.14442399 0.43141252 0.15192138 -0.3913632 -1.4075202 0.52655077 0.5716415 1.8714731 -0.20882945 -0.8948202 -0.026454538 -0.34405956 0.09619378 1.5686812 0.2945096 0.5329294 0.32673606 1.2175887 -0.1400075 -1.064065 0.9149785 0.86537504 -0.13149466 -0.44030553 0.07899292 0.8801787 -0.851305 1.0601447 -0.21449056 -1.3834283 -1.1993327 0.99207646 -0.3309707 -1.4897044 -1.379126 1.5168858 0.7169199 0.112318516 -1.5513769 1.9437872 0.2638816 0.09737989 -1.9110466 0.43002364 0.33105868 -0.20555308 0.7827163 -0.4216408 0.153427 2.0690298 -0.4484508 -1.0927395 -0.11598597 -0.4979931 0.5181767 1.916172 1.1638032 0.9383849 -1.1576171 0.9439205 1.0959897 2.0074396 1.0498245 1.9289024 -0.87292135 0.7108771 -2.3653853 0.14023513 0.2814076 -0.123652235 1.176826	Pentane is a straight chain alkane consisting of 5 carbon atoms. It has a role as a non-polar solvent and a refrigerant. It is a volatile organic compound and an alkane.
5282146	0.12811944 2.9243078 -0.94567305 -2.6172063 -0.10948032 -5.443675 -3.3067217 1.6761615 -2.278413 2.0706425 6.112766 -4.0704694 2.3738854 3.8364255 3.5079 -0.5330696 3.2128766 0.5995806 -7.12739 3.3462222 -2.0576067 -3.578357 0.6002908 -5.103976 -0.3053915 -0.6235695 2.0254717 6.455487 -2.23424 -2.748795 -1.2428614 -1.0334424 1.6754054 2.4250789 2.450446 3.2057345 2.3067691 1.7138085 1.0003849 0.8412785 -1.4190526 0.7403408 0.14146435 -2.9510515 -0.6777757 0.23232922 3.4555597 -2.1024048 -0.12328377 2.1314905 3.6664948 1.2060536 0.48746997 1.7800211 -1.3607357 0.7301025 -3.7734146 -0.36885718 -0.9267234 -1.2340213 -0.75315464 -0.740137 -0.07094131 1.5940657 -1.3286504 0.8464868 0.37903535 1.0026051 0.054283425 0.39525157 2.7921252 0.47980732 -2.2372098 0.22886445 -1.8464264 -2.6400409 -4.89378 4.7913136 4.221755 4.680254 0.13689086 -2.8196955 -0.44133773 0.84175104 -0.44080824 -1.623273 -2.9600434 -1.6324571 4.1049047 -1.3389099 -0.18648362 -3.325117 1.0453634 1.1832203 0.47270507 0.37450743 0.18699247 -0.8758472 -4.727097 -0.022923492 1.2195005 -3.2022345 -4.0844607 -1.5945863 1.5461483 1.209259 -0.9876765 -1.5684096 1.5809172 -1.1921144 -1.5144877 -1.8022902 -3.0807016 -2.6351016 3.393992 -2.1572347 0.26897624 2.0036912 0.83520246 4.6793046 2.3586702 -0.6536026 -1.4330202 -1.748777 4.361015 -3.9210613 2.9865894 3.5439155 -2.680574 0.95546424 1.3148544 -0.31019372 -5.3577466 0.28644326 4.3295684 2.5022173 -1.0518343 -3.703584 3.582169 3.8235633 -0.6633057 0.28858364 -0.057687294 2.687258 5.5310297 -5.838824 -2.5029285 1.5094175 -3.0413373 0.2388792 3.6632214 -2.5088108 -7.018879 1.835354 -0.5678654 0.96117175 2.0487113 0.9888386 1.6694396 -3.9219415 -2.588044 1.2013345 0.31407282 -1.8756677 3.887342 -1.667253 6.7751174 3.9118493 -1.7046348 -2.4587376 -0.4489079 2.6418428 2.827767 -0.1147718 0.22259378 0.18188883 3.7121015 0.06974274 -3.060349 0.59611064 3.7250402 -2.8956566 -6.035172 -1.5510508 2.233114 -0.76708156 -4.430604 0.44630474 -1.6073966 0.45211577 4.1311345 1.0913908 1.5036108 -0.5776432 -2.2421763 1.4174248 4.4600606 -1.3211368 0.60822755 -0.465204 0.55873966 -3.7989092 1.4891251 1.971819 -0.4769509 -1.0146047 1.2672362 -2.3688755 4.1047273 0.27992108 -0.69645464 4.0250807 1.4934307 -0.9073627 3.3922977 -0.5622107 -1.1138053 -0.20008576 0.662573 -2.151272 0.8901776 -1.0569862 -4.2492156 0.76243687 -3.3129466 1.0157762 1.5459474 0.38843206 0.7919799 -0.95505947 2.382816 4.5145307 0.5147838 -0.77987415 -2.4646938 -1.3414338 -1.6566027 -0.79283816 -2.0009663 -2.3259482 -0.7889702 -2.4727254 -1.7338153 -0.1855162 1.3455918 -0.309386 -0.2794782 -0.09189853 -1.6091694 2.016794 1.4727143 3.792053 0.4149041 0.5090312 -1.7844659 -1.7871165 2.8566213 -3.1111507 -0.08818963 -2.840787 0.082838 -3.749635 -3.4559002 0.04861118 -3.7324185 0.7777745 2.5538125 0.7403734 1.1693832 1.2335953 1.2517041 -1.1129754 0.8669424 5.460779 2.2644916 -0.20598638 1.5355412 3.0256407 0.44279522 -0.81110257 -5.6200023 -1.0405471 -1.9455494 2.6519525 2.039122 -1.8444544 2.5645416 -0.5091624 2.875941 1.8106216 1.1841618 -0.05280689 2.2785149 -0.63396835 0.3101781 -2.133742 1.5370641 -0.3591483 2.852813 2.1448483	2,3-dihydroxy-trans-cinnamic acid is a 2,3-dihydroxycinnamic acid. It has a role as an Escherichia coli metabolite. It derives from a trans-cinnamic acid. It is a conjugate acid of a 2,3-dihydroxy-trans-cinnamate.
70678639	5.3645325 13.8869095 5.979 -15.022096 5.9855204 -20.280516 -2.9865098 12.541348 -4.803647 7.6998935 11.038102 -19.953068 -3.2842138 -2.4967463 -2.0773602 -8.431075 -2.2658153 7.0049343 -28.604475 3.7886171 -16.74986 -16.146944 -4.6655054 -28.097307 -10.357245 18.800156 2.8630416 17.155182 -10.691246 -13.533041 2.7679994 -10.124637 -0.31298 16.46374 21.646858 11.673749 -11.879447 32.0564 -4.9148517 15.213162 -11.895142 -18.113607 -3.1486454 -5.1321793 -22.367746 0.3842455 -5.1252627 9.627439 -2.7847211 21.522058 19.472439 6.5959964 16.533443 10.836641 18.861895 -15.000296 2.6623142 1.8493581 -1.9539928 -7.6069317 -0.39612284 -25.865559 5.738953 27.42329 9.695033 1.505677 0.37733936 -0.8583705 4.508557 -7.4615197 -0.98957074 -1.6396227 -14.132038 14.356794 -4.0097113 -0.9263555 -9.4711895 15.40925 1.9631402 3.6433609 -17.719362 -9.383243 -1.3375494 14.530494 5.578863 -1.9801629 14.156634 8.451235 27.514286 -12.108991 4.945788 11.686089 10.415624 -1.6897051 1.0543046 -1.883962 8.991225 0.99600595 11.642155 14.789987 15.977999 11.839712 -16.39467 -1.8307673 -12.319436 9.535235 3.1705961 5.7890534 8.593364 20.49277 -14.8439665 12.906631 -13.461089 -3.2165427 11.083701 -6.5122147 -4.7829156 9.505487 17.685345 22.037075 27.833559 8.991737 -23.601027 -2.4639115 9.570411 -35.836414 21.262358 26.262428 -2.7106283 16.845295 22.976004 -10.422661 -12.830504 15.06288 23.981506 -4.262116 13.197547 2.8978095 33.635216 3.0168629 -15.641233 2.0923512 3.237824 11.363528 32.63025 -31.737867 -12.784264 29.495842 -22.164581 3.925369 13.078104 2.154679 -18.332031 6.95926 -11.0079365 9.965923 21.503853 25.391548 36.932777 -3.8376503 -26.315018 5.568988 -17.337467 -15.038897 17.81198 0.7627276 25.048464 20.134289 -15.058461 14.014082 12.808678 24.549286 0.5994692 -0.4663859 -6.1925836 -1.5793554 32.972565 16.366526 -25.275385 -27.357176 -2.6944518 3.8596902 -13.844605 3.4885259 14.961172 7.0015593 0.29429057 -2.8865547 12.22758 17.662853 8.175483 28.638525 -5.2459693 0.16321477 -2.1388278 6.041355 1.693359 14.910881 8.931209 2.5906212 -14.247562 -3.4110134 10.419348 13.075206 6.8147573 -14.578946 0.44229454 2.4555416 2.1799572 6.8081145 -6.165699 -3.3308494 6.5319533 -17.44706 -3.4359226 2.563117 -16.696291 -1.2141726 21.243927 -10.553704 -8.375222 8.4735 -9.791809 12.8508625 -36.37974 -2.4122105 -13.930781 0.5382575 -11.419855 16.492931 -0.37942457 5.121064 -11.899901 -6.917494 0.5473203 0.26160038 27.952656 1.0035542 -12.522404 1.4156938 -2.9477277 -8.0167055 5.998439 -6.590526 13.814085 8.19664 4.8119016 -8.969692 -7.808094 13.221688 12.983837 -0.94352275 -4.2782526 8.428726 6.037604 -1.0411229 10.548882 -22.383335 -16.46187 -5.5680265 0.49284977 -12.751188 0.6085565 -8.74696 13.981994 -2.1893005 4.2213454 -11.758994 19.79707 -7.9275784 -10.414883 -6.210085 3.1096542 2.4789164 9.8406315 28.845516 -9.6404295 -14.644424 17.779428 -4.941152 -6.7134385 -6.133812 -6.8023276 -5.6004276 23.162518 3.5813448 0.969068 -4.0450153 16.439322 11.659912 18.696747 1.8453791 20.227795 -2.1394305 8.269099 -21.530752 8.616571 -1.7647065 13.515457 12.589396	Ins-1-P-Cer(d18:0/24:0)(1-) is an anionic ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base, or at C-2 or C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 42:0(1-). It is a conjugate base of an Ins-1-P-Cer(d18:0/24:0).
25202874	0.40713638 0.1991216 1.8031275 -1.2907637 -3.3035638 -1.7106506 0.7497094 1.0079365 -0.3633412 2.8352387 2.352748 -0.4456891 0.13725524 -0.41998255 -0.098246574 -1.713539 1.9735088 -0.45437682 -2.7110617 1.0990149 -3.1260533 -2.3286588 -1.382053 -2.8584194 -2.200745 0.5842351 1.2487936 2.5442579 -1.1284447 -1.6821024 -1.00164 -1.6238326 1.1723757 3.2102501 2.0529397 1.427961 1.0240399 1.4608681 0.29419482 2.50373 -1.6847937 -1.4681553 0.59612143 -0.68541914 -1.2270828 1.5948472 2.0254169 0.07337113 -1.6552784 1.3677955 2.653634 -0.037061766 2.2558184 0.9334434 1.9720817 2.286557 0.89115 -0.29556647 -0.628505 -0.86388415 1.5646776 -1.5060577 0.9369952 1.484528 -0.6353835 -0.14635609 1.3063484 0.052183196 0.7453565 -0.5124341 0.24492927 2.1381416 -2.8049393 0.07821173 -1.1579928 -0.38621262 -1.222989 -0.20323339 0.2722425 0.17519933 -0.98427296 -1.2616493 -0.014567675 0.7903884 1.4825915 -1.1914662 1.082593 2.2841148 0.7941972 1.1023092 -0.2820939 -0.32097116 0.2561423 0.9583965 -0.9855225 1.1570833 1.5633737 0.71690804 -0.48440686 0.30627155 1.8799369 0.4803868 -0.17549051 -0.7474107 -0.91850144 -0.5733963 -0.95398706 1.6407236 1.1711426 2.5227447 -1.5199593 -0.95610404 -1.5045786 -0.96491873 0.6341775 0.27829626 -0.13388127 -0.6845517 0.750374 0.93496335 1.331257 -0.74662966 -1.5738683 -1.0593526 -1.0452349 -1.8356735 1.9978063 2.0190952 0.10167399 2.249969 1.2484535 -1.0513506 -2.5904357 0.96807045 1.2252607 1.0884366 1.049216 0.5200539 4.277839 -0.0024619102 -2.479329 -0.18139195 1.409479 2.6258118 3.5674524 -3.6912272 -1.3566941 2.8270624 -0.969663 1.2662935 0.3131824 -0.81758654 -2.268189 0.23973712 -0.35242462 1.1858637 1.8553624 1.6151285 1.951322 0.22972877 -1.5375179 0.65919554 -1.5497077 -1.2875676 -0.59696615 -1.6254193 3.4135818 2.2584043 -2.2973945 0.9721286 0.9753016 1.8084419 0.61200404 -0.25239837 1.1262952 -1.4791185 3.145453 2.5721347 -0.3626375 -1.195396 1.7937781 -1.017319 -0.9068389 0.9717773 -0.20787692 -0.9583653 -1.3626366 1.3751857 0.89411426 0.7885127 2.157226 2.6707196 0.45035744 0.09340226 -0.12247535 2.2455077 1.0725313 -0.65733767 0.77520776 0.39122844 -1.9466195 -0.35103458 1.7920129 2.2814488 -1.4969486 -0.63067865 0.3488372 -0.057585 0.82534564 1.4228064 0.8962946 0.9216783 -0.12040372 0.015732765 1.7010989 0.38543478 -2.5513518 1.0197464 2.0583158 1.5650347 1.4016511 -0.20856664 -0.9759159 1.2935718 -3.4269507 -1.6466315 -0.22297315 1.0134419 -0.33235526 0.3418666 0.50810206 2.3024678 -0.8798987 0.0480972 0.8429031 -0.112726256 1.3820078 -0.15817878 -0.33899212 -0.021065377 1.9777441 0.33804294 -0.36417732 -0.9802256 0.7107562 -0.13237216 -0.031544793 1.0158315 -2.275137 0.47820997 2.1886914 2.1932454 1.2897434 1.8267394 -0.5373796 -0.15608093 0.7206068 -2.4781706 0.5100343 -0.1368588 0.07658804 -0.2161386 -0.23262565 -1.2528065 0.35621706 -0.6431924 1.6255372 0.1711523 2.830647 -0.83208764 -0.414818 1.0146489 1.5134944 1.9318949 2.8170617 -0.6807147 -0.19073266 0.24157229 -1.3184893 -0.333614 -1.519858 -0.2508703 -3.0456476 -1.0600853 2.7413118 -1.3940057 -1.2705504 0.033174932 1.8190093 1.7126535 4.091404 -0.23922567 2.9602242 -2.0739896 -0.22337772 -3.2088952 -0.3877204 2.104111 3.2435265 0.0063570514	2-methylserine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methylserine; major species at pH 7.3 It is a tautomer of a 2-methyl-DL-serine.
153005	-1.7707207 2.4563992 -1.0373268 -1.062351 3.2448678 -6.6470814 -3.7594757 2.9697988 -1.4423709 1.7488688 3.0197852 -4.494412 -0.73588693 4.429911 2.3681362 -2.1067255 -0.18247482 -0.08604964 -7.1788464 3.2676342 -5.008306 -2.31426 -1.4684142 -5.335018 0.34167546 -0.51818633 -0.9359838 4.2673674 -4.162818 -1.2459843 -1.3358808 -0.23647928 1.1413939 2.8709195 -0.015049465 3.0354404 -0.82792026 3.241028 -0.7394916 -0.3548022 -1.2111411 0.6654747 1.89521 -0.28487018 -3.2343903 -1.8746691 4.1201444 -1.5507674 -1.1963656 4.383981 2.1307237 2.0889788 3.0658438 2.6555724 -1.8596321 0.54606175 -2.4669056 -1.8948468 -2.2731433 -2.105623 -0.8812852 -0.13335069 0.05907797 1.0167404 -2.126196 1.7381381 -0.12382156 -0.18717265 0.6423623 1.8850534 1.2178785 0.51911646 -0.62569565 1.1650897 -2.0551915 -2.3919115 -4.2293344 5.637206 4.223403 5.457217 0.9856024 -2.6916227 0.27499193 0.8663093 -0.46973854 -1.0563114 -0.7806947 0.86884063 5.411269 -1.1125456 -0.89662135 -2.2295 -2.2244735 1.0842422 0.33563897 -0.487935 2.8245404 -1.775639 -2.622046 2.266079 -2.4423654 0.35311925 -4.03718 -0.276743 2.2275858 0.9139501 0.13989744 -3.6402383 1.773682 1.865957 -5.369474 -1.7563894 -2.116303 -2.08605 3.498115 -2.0890887 3.189953 1.36995 -0.07954407 5.1974463 2.5698366 0.41245323 -5.2806845 -2.975024 4.3984723 -4.1508203 4.4534073 2.6175797 0.1559712 1.4057405 3.9876132 -0.62577355 -2.0144126 2.986476 3.3596187 1.464717 0.60957134 -2.338945 2.8302705 2.6599488 -3.1171544 0.32753587 0.3624888 1.2470038 7.773865 -3.7149155 -2.8512924 3.5640008 -4.1684337 1.6255836 6.495751 -3.1889021 -2.0957782 -0.9278772 -1.9126861 2.0592349 3.9493124 0.7973376 2.7467456 -2.576955 -1.5663714 0.06388851 -3.632992 -0.5388494 3.4131699 -1.809098 6.424888 1.4860107 -2.496011 -1.546176 2.6648479 1.2802583 3.9189024 -1.1144844 0.7652194 -1.508019 5.4611907 1.6223845 -4.52356 -2.040124 3.1355495 2.3863406 -3.840699 -1.242713 3.9383392 2.2000668 -1.6173459 0.46172255 0.42363912 0.6078601 5.9464316 1.3586373 1.0760517 -0.021210227 -2.7090974 -1.4496211 2.0077493 1.7715077 -0.07850075 -1.2833177 -2.4955904 -7.2140093 3.046043 2.5890105 1.2014598 1.5429785 -1.2132903 0.42014033 2.970659 3.186162 -2.8078413 2.561401 0.27868077 0.15238744 2.3099735 1.4795235 -2.1452749 -0.43711466 -1.0645462 -2.348441 -0.5732552 -4.07556 -4.9053526 0.6043037 -4.339259 -1.8939673 1.9365497 0.8767915 0.9003375 -0.55999136 0.41067111 6.3184195 0.2860295 -0.67336565 -1.5644591 0.72287554 2.3519235 0.5625607 -1.493441 -0.17374615 0.19191515 -2.093271 -0.31551224 0.75659114 0.08649362 -1.3911988 3.877464 -1.6305956 -2.4363067 0.81042445 0.63938546 3.4939528 1.8491108 -0.02737036 -3.4977605 -0.772588 2.0177524 -5.082608 0.22954234 -2.9207451 0.30372396 -2.2843087 -1.0706648 1.4631411 -1.8238385 -2.548956 0.2295567 1.3993945 0.73027736 3.2810233 0.097321115 -0.93007946 0.20887801 4.9065557 7.6492414 -0.85650533 1.1835556 0.29873 1.8420286 -0.718528 -4.3299026 -5.974866 -3.2964733 3.965392 5.69214 -3.9475737 4.1195483 -0.55227196 5.0784044 0.3882388 4.0515647 -1.2429343 5.830459 -1.6321447 0.84128195 -3.2135901 0.10382745 -0.29116267 2.1334484 3.2825227	Tyramine sulfate is an aryl sulfate that is tyramine in which the phenolic hydrogen at position 4 has been replaced by a sulfo group. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is an aryl sulfate and a primary amino compound. It derives from a tyramine. It is a tautomer of a tyramine sulfate zwitterion.
53477460	7.230331 10.619779 0.7746815 -5.166048 -1.8913467 -8.427699 -7.41579 3.3155324 -8.722894 7.150823 10.967907 -7.011697 4.2731233 5.0279875 2.917749 -6.305992 7.230356 3.6204197 -16.546396 6.0082364 -2.351923 -6.8222995 -3.4693666 -7.9361825 -8.091255 3.8878906 6.688568 11.716572 -4.5295014 -7.922096 -0.37066272 -3.2243283 -4.155182 5.8584557 15.887315 6.186574 0.14488024 4.8922358 1.6563337 1.929944 0.73824394 -3.028098 0.5142557 1.0973608 -6.664877 4.12162 -1.3206098 1.5962749 -1.9265431 2.072531 6.87134 5.5630136 4.164975 5.0762415 -0.2572095 -2.9436822 -3.5244985 1.7868786 2.2108517 -5.217049 2.214296 -6.902261 -1.19917 9.024296 1.3858498 -0.055854864 4.192967 1.2115424 4.965174 -10.203192 7.0296607 -0.18739553 -6.8900824 0.15608609 -0.99877733 0.84020007 -7.2799983 8.455506 2.2666984 4.907906 -4.233275 0.93967855 1.1860124 11.101106 2.2728565 -2.7982857 -3.765251 -2.7068734 9.565348 -5.0623255 3.953025 2.8661857 6.630096 -1.5094507 -2.189722 1.6967689 -1.6652687 -0.036796585 -2.002554 1.3541812 4.7331843 -1.5153682 -7.042563 -2.3239932 -2.6234984 6.9379983 -2.8942933 2.5763412 3.2787757 4.7390814 -4.380554 -0.8231142 -9.53452 -6.2093725 0.3485988 -0.85344213 -7.534159 8.293433 5.6371474 9.780779 11.1331625 -0.72294724 3.4971595 2.3059444 8.720239 -16.84659 10.356054 9.614812 -5.2913375 7.2429085 7.9815936 -3.1432376 -5.7487416 4.9007964 9.675261 -5.9014726 2.284015 0.6885542 11.467152 5.2587256 -1.0202554 0.28601453 3.457571 5.5762715 9.022559 -12.752953 -5.0536838 8.281364 -6.24452 -2.4443564 -2.31393 -2.1607018 -9.29575 3.7646234 1.5880599 -2.7252982 -0.26162234 9.020685 13.174081 -2.624624 -11.435685 7.215679 0.6967178 -4.501892 8.619008 0.16482729 6.7711267 11.171003 -3.048032 3.157727 -2.38803 10.5501175 -0.31358582 3.1530156 -4.334725 4.2109876 11.633927 4.1608543 -3.723749 -3.444349 2.0202734 1.6868546 -10.0343485 -1.9018869 5.18334 2.9884977 -5.696637 -3.6794615 2.6257133 4.823824 4.0331354 10.0264845 2.4626553 -3.088537 5.5545316 6.9378853 8.314296 1.5655347 6.8351555 2.9290724 3.4844992 2.1755922 0.34612647 0.37370768 2.2023652 -4.3489757 1.3376667 -7.033773 4.4360204 -2.8512428 0.287932 3.1755614 6.863792 -7.406028 5.2760553 -3.132129 2.1420631 -7.358106 4.471629 -3.819745 -1.9298712 7.379236 -4.640717 4.2154493 -11.749538 3.3785684 -9.023406 0.16813616 -2.000764 6.1561584 3.5770495 2.2002387 2.8822088 -3.0153143 2.650334 -2.9926019 4.7799625 -4.562154 -7.5198 -11.475256 -5.019634 -1.9697409 0.4709797 -4.710387 0.72084075 6.3618145 -3.5983925 -0.8099118 -4.5005126 6.8081317 7.5089116 2.962758 -0.5380464 2.3263397 2.8867188 -4.458847 9.065027 -1.4450139 -10.095369 -5.7482443 3.850102 -6.5310965 -3.438995 -3.7157054 0.832656 3.5411842 10.987722 -2.0140107 8.323658 -1.0110378 -3.7927494 -2.1365023 0.7086487 0.17106369 0.5793092 10.72948 -0.123909734 3.1367772 5.7954707 -3.4734867 -8.162635 6.799929 -3.2161725 4.1539927 6.4988823 4.189271 -0.46551967 -1.7207565 8.774768 6.8149548 5.3533945 1.3555143 4.5196013 -0.65788686 1.0190684 -1.8149102 0.037358567 2.1449797 3.4050796 3.3330076	5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid is a polyunsaturated fatty acid consisting of (7E,9E,11Z,14Z,16E)-icosapentaenoic acid carrying additional (18R)-hydroxy and (5S,6S)-epoxy groups. It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is an epoxy fatty acid, an icosanoid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate.
11966267	0.8225243 2.5874417 -1.0019314 -0.5131574 -1.3883009 -3.4924173 -0.96158963 0.53180146 0.3572862 2.4741995 0.004113883 -0.92685664 -0.22402129 0.7878549 0.9447011 -0.076187655 1.3907342 -0.4596696 -3.2969549 3.0688562 -2.2964041 -2.8168893 -2.254371 -1.8778362 -2.1427805 1.1496993 -0.028867126 1.6813148 -0.39441004 -1.770319 -0.59246594 0.7612028 1.158975 3.0440357 3.4191773 0.66169477 -0.56601816 1.266157 0.9634995 1.0129997 -2.7315524 1.4960488 1.5944022 0.46932596 -1.0984287 -0.22523434 0.7736352 -0.11447573 -1.5115052 1.959714 2.1598809 -1.3605016 1.6268986 0.67309946 2.4479067 1.2015939 -0.76234245 0.70799387 -0.9592301 -0.37854254 1.4062724 -1.4300392 -0.06893494 2.6963625 -2.6285882 0.26000732 0.102888435 1.6054273 -0.1323008 -0.28207538 -0.2533703 2.862193 -2.7528262 -0.8481078 -0.16478252 -2.0156128 -2.5596182 1.5172936 0.56482977 1.4452474 -1.3590829 -1.8731712 0.58954483 1.9951562 1.1089349 -1.7515574 0.4977334 -0.14415306 1.8678834 -1.2925324 -0.3230879 -0.6654234 -0.75970095 1.5579797 -0.87758315 0.018607482 0.3999947 -0.69829524 -1.1361327 -2.0196848 1.1938062 -1.9462886 -2.2727337 -0.72418535 3.0324926 -0.13809004 -1.7933271 -1.1018381 -1.293825 2.4258072 -1.0426928 -0.21425512 0.21246383 -0.5716994 2.0324068 -2.4022048 0.95225424 1.5095475 2.172473 1.4811096 0.66267663 -0.2679865 -2.6246004 -0.9116318 1.9257568 -2.7346022 4.476495 1.6183118 -1.8699813 1.1670915 1.1894807 1.3256571 -3.2256148 2.1886547 4.403817 0.7197057 1.553294 0.051224515 3.5888617 2.3755217 -0.54549414 0.24380189 0.2676406 1.465893 3.1674118 -2.001701 -2.5114229 3.0174751 -2.0601068 1.515502 1.5618412 -0.16590884 -2.224339 -0.278654 -0.16915298 0.014531583 4.33389 1.5073404 2.312362 -2.0937123 -3.6439195 -0.19370595 -2.0193088 0.24710637 -0.83924484 -2.3714778 6.0258923 2.25785 -2.5085595 -0.6100612 0.19358186 0.17498058 1.9602132 0.5578504 0.30874655 -0.47473776 1.9368918 2.6496058 -0.3231662 0.9295445 0.09666319 -0.27649152 -2.7385993 -0.044059873 1.1820014 -0.6911353 -1.2509251 -0.85513043 0.06528452 -0.170138 3.689332 1.5716606 1.036166 -0.624196 -0.4121423 1.3272785 1.8559407 0.3149028 0.7570232 0.30337334 0.30110136 -0.7573746 1.3674237 2.9112968 -0.23512812 0.6433512 1.2248545 -0.21745157 1.0664911 2.6458225 1.3885592 1.484069 0.34451458 0.21294418 2.4434571 1.8473896 -1.4636571 -0.7715244 0.6001732 -0.8088435 0.78888303 -2.693316 -1.0207094 1.0783553 -2.217629 -2.1173139 -1.196991 0.6523773 -0.11724105 -0.036333874 0.5324462 1.2867143 0.44588834 -0.024287662 0.25892577 1.3759817 1.2924848 0.42496422 -0.63064593 -1.2087715 -0.68877286 -1.6579027 -1.9926571 1.190185 -0.8026814 -1.9691371 0.6073097 -0.08569626 -1.5395347 -2.184278 2.5677545 0.7781239 -0.814755 0.9969909 1.2003152 1.9810452 1.9648777 -3.125754 -0.2263121 -0.3971598 -2.1801848 -0.6101893 -1.9463465 0.6488494 -2.003423 -1.363595 1.2850206 -0.5188665 1.8764026 0.33395135 -1.2047485 1.454659 0.97853386 1.1385179 2.7107198 -0.40438893 0.23893286 -1.295206 -1.0869937 -0.63067186 -0.3983813 -1.0652351 1.5891701 0.3267701 0.92916524 -3.18252 -1.5056919 -0.05309643 1.4017622 0.23001622 1.6376817 -2.6021473 3.0070264 -0.39360085 -0.8038123 -3.5509737 1.008462 -1.1704726 1.6417191 1.1545495	(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid is a 1-pyrroline-3-hydroxy-5-carboxylic acid. It has a role as a human metabolite. It derives from a (S)-1-pyrroline-5-carboxylic acid. It is a conjugate acid of a (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate. It is an enantiomer of a (3S,5R)-1-pyrroline-3-hydroxy-5-carboxylic acid.
126556	2.1811907 6.529584 -0.69080293 -2.2791996 -6.4312835 -4.9906 -6.4081955 -1.55175 4.5477495 5.9386444 4.922013 -3.0991864 -3.4549484 9.442564 2.3880534 -1.7152467 10.268664 -1.3115375 -13.17681 4.076468 -2.6537883 -12.479774 -10.969118 1.5096412 -8.519285 1.4786934 -0.25287184 12.63657 1.1251576 -6.0530806 3.1807842 -3.3912635 -0.85234654 5.544172 11.887517 0.14754464 -0.68690515 5.089693 -4.168308 -2.823175 -5.045516 2.165813 9.693321 -4.5767817 -1.4365517 -6.6209188 1.3388566 -0.35528645 -2.8900905 5.4066973 7.0984125 -4.6612983 7.157268 0.81124735 2.9793594 7.2609487 -3.4691901 5.8160753 -1.1731188 -1.4346367 7.0512724 -8.410311 -2.7038417 13.405075 -2.4571998 -1.8889964 6.2095966 4.6382794 2.7444665 -2.7577343 -5.1287136 1.232432 -5.7782874 -0.6131781 4.7421594 -1.7102808 -2.8301365 13.853215 4.3522544 5.903918 -3.379055 -0.6966283 2.453154 6.8893404 1.054709 -5.5224204 6.2733617 -3.8230731 13.791269 -3.8084953 2.914698 -1.6531936 -3.7399886 -1.028674 -4.544185 5.0461187 1.7199187 4.160347 -3.0677009 -3.263089 3.456681 -8.353395 -8.790981 -1.5396864 8.967556 5.170516 -1.9576901 -3.0253818 -2.460746 3.8365245 -4.849165 2.7707043 3.069105 -1.9847482 11.118046 -4.4106684 -4.997442 -1.6322289 6.5068645 8.483435 1.8912215 3.234555 -6.6097293 -0.7073966 7.610665 -13.302764 9.965723 5.454131 -4.059512 8.45779 1.4874264 4.0989957 -10.255464 6.558969 14.919154 2.2405775 3.9275103 1.4121413 9.559253 8.023025 -3.738216 -1.8454164 0.29907688 4.803144 3.4919612 -6.286316 -6.030471 6.1935124 -7.4044256 -3.6515927 -1.3400087 -0.85092366 -10.147552 4.497918 4.0342116 -2.5471795 7.773321 5.3332343 5.511618 -4.6932383 -5.3207264 0.8168957 -4.8946896 -5.6528807 -5.933161 0.15907228 14.038216 3.4512234 -8.059312 -3.1496263 1.3810921 4.564236 2.4362905 -1.2100939 -6.0338936 -2.3344467 3.0890548 8.2976675 -1.4522133 2.3999891 -6.0707326 1.6506066 -9.292047 0.11458027 2.6674228 2.3425477 -3.610019 4.5171366 4.434126 0.9628798 5.706428 4.0936346 1.6429067 -1.1540698 3.8547602 0.04902324 10.043452 -0.22685525 3.3688283 3.9902182 1.8348691 -0.18986998 3.4019017 11.616236 4.217327 1.8710043 5.0953274 -3.3451488 2.397963 4.6827526 3.1320682 -1.4917996 -4.9090796 -8.684774 0.9080508 2.2717378 0.9188129 0.59640193 1.3197615 2.4885118 3.539609 -8.917489 -2.8534255 3.182797 -3.235661 -7.3005395 -0.81270504 1.1933196 3.1001155 4.2343144 2.522221 -0.08169541 6.7403684 0.79300773 2.2116382 -0.5301454 2.9815125 3.6990497 -4.8905044 -8.09691 -3.3784263 -3.319819 -9.492737 1.867912 -0.030226309 -3.6970067 0.07769052 1.2487246 -5.6552243 -6.4504986 4.5360217 1.8578649 -1.5996766 3.127855 1.5971459 5.192823 2.879048 -3.1054564 -0.790977 1.2491434 -6.333428 -0.4516228 0.47447148 2.8969734 -2.8178248 -5.328555 0.52556765 -1.1636374 4.196951 -0.48569572 0.6275743 -2.6072118 -3.9783075 7.02654 11.888082 2.2236056 -0.48495263 2.7910976 -3.9776967 -2.0838952 -11.20894 -2.113494 -1.6721548 6.3442917 4.68121 -7.9126945 -13.828135 -0.22328465 10.507361 4.1250086 4.2691984 -2.899128 16.53431 0.3974273 -2.6875942 -14.8604355 3.2680154 -3.7137032 2.82182 6.823268	16-hydroxytriptolide is a tetracyclic diterpenoid with formula C20H24O7, originally isolated from the roots and leaves of Tripterygium wilfordii. It has a role as a plant metabolite, a rat metabolite and a xenobiotic metabolite. It is a gamma-lactone, an epoxide, a secondary alcohol, a tetracyclic diterpenoid, a primary alcohol and a diol.
20848971	7.578335 5.700252 -0.5894691 -4.559247 -4.802746 -8.106826 -4.6532507 0.752309 1.9808251 8.99968 6.3761077 -7.3692303 -2.6597905 9.038274 0.5684118 0.33318523 10.202164 -3.5230484 -10.332743 6.457202 -8.745759 -9.838625 -9.010089 -3.110806 -10.009551 4.1048226 3.356298 16.092094 -0.53675365 -7.4888935 0.33653268 1.3930476 -1.604481 7.85625 12.706148 -0.8724812 -2.276495 5.9697313 -5.6238065 2.0924022 -7.2203856 0.28946006 10.166792 -0.19299555 -3.5434852 -2.0527039 3.018866 -0.6086563 -2.3452 6.9270415 6.5258813 -4.2517896 7.0359626 -1.1012675 4.8374777 6.0125027 1.2719665 6.3243318 -2.1485682 -0.61330014 7.3404193 -8.535735 -2.21939 11.705202 -4.5063877 -3.0584946 3.522899 5.294151 3.2656674 -5.9109335 -5.204869 4.444586 -7.7583933 0.051304474 2.7240736 -6.4297953 -4.55044 7.985834 3.215107 3.8728275 -4.247007 -2.9841678 -1.9949208 8.222163 2.8918326 -8.491853 5.911145 -2.9530933 11.733329 -4.953555 4.854433 -0.9302284 -3.2601929 2.233826 -4.0152793 5.3366337 -0.40330407 1.1661475 -4.101849 -2.5551949 2.629532 -7.972088 -10.191685 -0.0043295994 6.286305 5.0794444 -9.066115 -7.1542068 -6.3214574 9.371881 -9.877603 2.5485413 6.394795 -0.039203122 7.8575835 -7.1732 -0.075085044 0.1389297 7.227433 8.295535 5.4302607 2.4972317 -5.429784 -2.3762956 6.369962 -12.064091 11.055443 5.696241 -6.5649147 8.162886 4.8970156 1.8001459 -10.2366495 3.1257937 8.970058 1.5008416 7.2085137 3.415476 10.273349 7.186446 -6.868743 1.2768495 1.4741807 5.3653593 2.5250192 -4.6679277 -6.9048963 7.359896 -5.9396734 1.1097151 -2.528362 -1.4289504 -7.8877 1.6897193 4.6631265 -2.7489865 8.073081 5.3942003 8.081215 -3.289261 -10.721658 1.4226124 -6.9752316 -5.511121 -11.62684 -4.261761 10.688209 3.1910918 -6.8353033 -2.3956537 -1.5335902 4.5716715 1.6087911 2.4160275 -3.337438 -3.3949623 1.9334003 11.123672 -2.636459 0.4493686 -1.5708636 6.4953947 -7.1016045 1.5067531 5.543876 0.34268555 -0.70240873 -1.8971074 4.253275 5.5472817 8.644204 8.9249525 4.4196305 -6.808849 1.4636292 3.925581 6.2497044 2.1957912 3.1151977 3.980165 3.4198194 2.0975409 6.8342934 8.642078 5.3002534 4.398083 3.502382 0.046422742 2.5545127 7.2020144 0.4332828 -2.1896427 -7.0958843 -6.4556465 1.454547 3.4465952 0.2707542 -4.9267945 -0.8142045 -0.48103452 4.245986 -7.0046353 -4.168746 2.1863904 -0.61152154 -8.003647 -5.5916767 1.3488969 -1.5879018 6.7021437 0.20594549 -1.5067887 2.631109 0.4683364 2.540732 3.5686398 6.648991 0.6550398 -0.6620285 -7.51502 -5.8315253 -1.4216181 -4.0985274 2.0034354 -3.8796327 -0.90491694 -1.7050633 4.8564997 -2.922769 -6.1872187 4.9384956 0.940215 -3.5589435 4.5897985 0.51954085 9.072307 6.5865307 -5.0572586 -1.0083333 3.0172002 -5.31124 0.75913715 -3.4493463 0.6302078 -4.0121408 -2.7072856 1.6721117 -3.447494 6.7562327 -1.8224932 -3.2531216 -1.8750119 -1.7527778 5.5426474 10.119716 0.32418185 -0.47730064 -3.8486335 -2.8553066 -6.898544 -7.9444246 -3.807589 1.8169335 -0.46165392 1.6767051 -8.915816 -12.106431 -3.6174004 10.537473 3.5147007 3.9672306 -2.2163565 14.397384 -0.908366 -4.436719 -13.294787 1.578596 -2.602254 3.9402027 5.5374503	3beta,12alpha-dihydroxy-5beta-cholan-24-oate is a bile acid anion that is the conjugate base of 3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of deoxycholate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid.
5280363	3.3856578 8.523046 -0.2626798 -4.2818856 -1.1845187 -7.6609573 -4.3563695 2.774074 -3.8266025 6.1001196 5.0959797 -5.815915 -0.5283135 4.3920436 1.432828 -0.08855244 5.567342 1.7863429 -13.184917 5.1250772 -4.395509 -7.474618 -2.6300614 -8.9644375 -5.903628 6.6610103 3.688279 11.2127905 -2.3316197 -5.3383636 0.028531522 -4.2138996 -0.99544334 7.486465 12.558398 4.9750357 -1.6889894 8.397599 -3.1986525 2.9723146 -3.2019215 -4.181058 1.8755 0.3373303 -8.227482 0.750822 -0.3605662 3.0455153 -1.0887339 7.1619053 6.271824 1.2969028 6.990364 3.6116118 4.052835 -3.265459 -0.1714559 2.6378596 0.1487594 -4.1094112 1.7379258 -8.772302 1.1603163 11.349605 0.7711631 -2.3218126 1.7988931 0.8738037 2.5823343 -7.9035597 2.2262545 2.3114545 -6.475306 2.3775823 0.5619448 0.15246148 -5.744534 8.336089 2.7684383 1.3481462 -5.60788 -2.6849046 2.3285394 7.3238945 2.2354736 -3.581116 1.2680681 -0.3130285 9.470635 -6.075459 2.3796039 2.4452386 5.564724 -1.295718 -1.3051349 1.3126454 -0.3723146 -0.28428906 0.7607899 -0.38054204 4.8108215 0.19437596 -6.7052193 -3.0056672 -0.29531452 5.329566 -3.729701 1.8325789 1.825439 7.419312 -6.6219497 0.013604898 -5.7203097 -3.1023738 2.8725762 -3.1303926 -4.1843376 6.662823 6.225439 7.4297543 9.123215 2.3008757 -2.9909132 -0.12991372 6.2639284 -14.64951 8.51539 9.955352 -7.294026 6.7784877 7.6261587 -2.2243903 -6.9348793 3.346196 9.808681 -2.2561598 3.7509418 1.5580778 11.893525 4.462724 -2.8387077 0.7074306 1.7737626 6.0505877 9.329337 -10.549005 -5.0762076 9.211471 -8.09479 1.4462878 1.4640317 -0.5006453 -10.421956 2.4695985 -2.0219464 1.3899494 6.2818656 8.88793 13.088865 -4.373439 -12.934912 3.2905576 -2.9579525 -4.887344 3.2851286 -0.6532534 8.9651165 8.109645 -5.9549494 3.5844169 0.93125737 8.550051 0.83506656 1.3404105 -1.6553712 0.9146096 11.281713 6.5477285 -6.036301 -4.2317986 0.29628325 1.1548741 -8.625556 1.5401295 6.55644 2.1249723 -2.0922334 -4.4745708 4.358344 5.979906 4.659983 9.997879 0.63619584 -2.5259676 1.374105 6.446709 5.14559 4.2693434 4.873862 2.3880017 0.5903536 0.76537967 3.2596188 2.9423146 3.7342873 -3.2797382 0.43571755 -4.104529 2.2423186 0.31516832 0.99144655 1.9414458 2.5723016 -7.9701715 2.4120343 0.17686093 -1.6354468 -5.090523 4.242875 -4.996624 -1.4932829 3.652314 -3.6015632 6.1599317 -12.089826 -0.23917803 -8.147887 2.2021508 -3.34382 4.202272 4.2124844 0.06689957 -0.503579 -2.1523573 1.0146195 -0.82372665 9.371541 -1.1789477 -6.680443 -5.8942933 -3.136116 -2.1134942 0.57035565 -1.6033121 4.045784 2.2840047 -2.1480713 -1.4600188 -4.232484 3.9866178 8.054948 1.2037567 -3.1304104 4.129409 4.148426 -2.3062232 8.525433 -5.2272415 -8.111443 -2.0171819 1.0009059 -4.7039375 -3.0499897 -2.9598985 2.0199327 1.60683 6.6534185 -4.432012 7.6642585 -2.4095855 -3.8363018 -0.51929605 0.24442029 0.38442802 3.492451 9.930663 -1.6520752 -2.882633 4.3249006 -3.9223452 -5.365506 1.8415127 -0.21112707 0.36482412 6.11447 0.037200443 -2.642301 -2.9975562 7.8118477 4.7376947 3.6111736 -2.0526402 9.521206 -1.9876246 0.82649034 -7.8356814 3.2510302 -0.6345425 4.088731 3.6559038	Prostaglandin F2alpha is a prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is a naturally occurring prostaglandin used to induce labor. It has a role as a human metabolite and a mouse metabolite. It is a prostaglandins Falpha and a monocarboxylic acid. It is a conjugate acid of a prostaglandin F2alpha(1-).
137333904	0.9836363 3.4063656 0.56015223 -6.723488 2.226184 -7.186964 -3.6230404 4.480223 -3.9847996 4.3448706 4.615704 -6.770907 0.48116845 -4.9027934 -1.7721593 -6.3901052 -2.7440457 -0.6055306 -5.726706 0.7466031 -5.486885 -4.0603676 -5.329863 -4.8821654 -1.0038278 4.372466 2.0185566 2.2731643 -3.125501 -5.8457346 -0.7512124 -4.707625 -0.668089 4.160173 3.9887373 0.32805225 -3.428701 4.746186 1.9724408 5.98176 -3.851438 -4.7428102 -1.8345041 -0.4163735 -7.298575 0.82262075 -1.3668573 2.0884035 -4.644211 5.0244637 5.3612537 0.1076587 3.321857 3.3271437 4.392788 -1.5051943 2.210896 -0.86326396 -3.200214 -1.7034497 2.3202648 -2.3929243 3.978489 1.9120613 -2.2652109 4.1911917 2.8368263 1.3954942 0.49234504 0.24298812 2.0139518 3.3154721 -6.811993 -0.302582 -4.503274 -0.72353405 -2.3096771 -1.0731295 -0.3119918 5.855391 -5.680488 -4.583856 -4.5188875 4.774674 2.5171661 -2.5681884 1.9657236 4.608729 2.8807552 2.5553591 -0.42440194 2.8833816 -1.677794 1.675855 -3.0953562 -0.25031137 0.6510334 -1.4968642 -1.5022334 1.2186421 3.284713 2.455424 -4.278613 -2.4757254 -0.6478708 -1.9828173 1.6870022 -2.2455378 0.5914849 3.861058 -4.6490903 -0.7362877 -3.3545105 3.119074 4.8923144 -1.6392968 3.5923367 0.18207297 2.6697836 4.2153716 6.0041065 -1.9932591 -3.8955123 -0.30800363 0.26257688 -6.320193 7.0192113 7.3314548 1.5591745 1.7138786 7.9788785 -0.62385887 -1.2884672 4.801359 2.6783185 -1.4999018 0.26629233 0.11488316 10.177235 -0.94649684 -0.45981687 -2.186291 3.377865 4.760167 5.6988626 -5.827539 0.09862125 5.7886367 -5.669063 0.7784111 1.9895921 2.2392535 -3.5086105 -1.273108 -0.24002403 0.548662 7.139679 3.6609998 6.3185716 -0.7759262 -7.4832373 0.48409957 -1.7009847 -5.4149275 4.1553006 -5.425119 5.7656465 3.398011 -5.170967 1.8650388 -0.6524999 4.2683372 0.20955494 0.5489124 0.9326281 -3.6514068 6.714751 4.7867775 -5.7036686 -11.359105 4.33923 0.110792786 -2.7497835 0.57494426 3.539636 0.9082583 -2.2727063 0.15888971 4.7129846 5.643059 7.3908553 8.817194 -1.5988803 -0.41671574 -6.342481 1.5929881 1.3176384 3.5124907 3.0086794 -0.53707653 -5.983505 -2.852172 2.155556 5.1195736 -1.706812 -3.4829867 3.2275925 4.683373 3.0270898 4.933398 -2.0731306 1.0071886 0.56607246 -3.1901019 1.3064259 1.1549246 -5.1163354 -0.92653203 3.7345057 0.28699413 0.69283724 0.8161172 -3.5691926 2.9677353 -7.4825377 0.19381848 -2.500058 -1.6729647 -6.2868543 3.8543134 -2.9435222 0.7048657 -6.579075 -1.7199893 3.45682 2.5354793 6.8718724 -1.3422289 1.3954383 2.0147886 4.0032663 2.4583387 -0.8495968 -1.1681474 1.0805755 -3.3753448 -0.6056538 0.8661328 -2.1849968 3.6132822 5.5559416 0.11496049 -1.1170857 5.4260907 0.45063242 2.0243554 4.338087 -6.2875357 1.2874258 -2.114203 2.7544467 -4.1345077 0.52104867 -1.1685337 4.31468 1.3431488 0.5970624 3.8015416 5.87451 -1.2000042 -4.636202 1.911598 4.4787416 2.1563795 3.611236 -0.12759542 1.6697989 -0.25280952 -1.223711 -0.37976027 -0.5232127 -2.441982 -1.9070854 -2.1570928 6.7136083 -1.073873 0.41377106 -0.3713171 2.179843 -1.5398918 8.850948 -0.64636284 2.6746578 -2.1754725 -0.5798311 -6.201209 0.863449 0.669332 4.9150586 2.67226	Beta-alanyl-L-argininium is a peptide cation that is the conjugate acid of beta-alanyl-L-arginine, arising from the deprotonation of the carboxy group and protonation of both the primary amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of a beta-alanyl-L-arginine.
66541	-1.0762892 4.6796284 -2.7822497 -1.6201632 -0.9862644 -2.7139094 -4.8545127 3.8742342 2.0033994 1.7687008 3.5903056 -6.6987247 -0.6908126 9.791991 0.78254837 -2.860372 2.0974286 1.6476103 -6.953804 2.778993 -3.4434237 0.35516536 -3.0553463 -1.0650011 -3.1754699 -1.7203456 -1.0603344 3.548459 -0.59063065 -4.3000374 1.6248696 0.59820104 1.8099936 4.578952 3.164586 1.7128618 2.9972339 -0.45277575 0.39765993 -2.4317164 0.602938 1.8032463 -1.2847183 -2.1576614 -4.1514063 0.47099108 4.169964 -1.4980377 2.1070213 -0.2395364 3.696787 -0.8679851 1.2220087 3.012841 -1.6460099 -1.4126134 -0.26881343 -4.0232286 -4.1283894 -2.9166625 0.20719644 -1.0931641 0.41083223 1.8295501 -2.6843634 -1.3189222 -0.12984714 3.0655832 -1.3334816 3.154292 -0.48329008 -1.4558444 -3.3207288 -1.6169081 -1.8255823 0.31372762 -2.704862 4.3235087 4.743315 4.48407 0.5516828 -2.965536 1.6525589 3.7996333 -2.3449929 1.023221 2.7098353 -0.010478705 4.596803 -6.0090103 -3.3173883 -3.7360208 1.9282712 -1.407801 -1.8332239 4.0086827 0.8240354 0.39434427 -0.89180654 1.2339138 -1.5030855 -2.7335265 -4.239239 0.69681275 1.6614943 -0.691417 3.0321186 0.4509229 -2.6594896 3.8278658 -1.8489472 -1.3515881 -3.24856 -5.3223805 6.4897137 -1.8683568 1.6957229 2.4561436 4.297038 3.7715442 2.8789148 -2.8406844 -5.8178267 0.830118 4.298027 -1.16146 8.305473 3.2721539 0.2836154 3.654308 2.9781437 1.2692969 -6.761819 1.97823 8.322149 0.5814502 2.4328794 -0.84504116 3.775787 5.7403684 0.5505671 -1.3193375 -0.45555568 3.3194773 5.1973114 -1.4974875 -3.5140312 5.2310314 -4.79612 -0.8466019 5.338696 -1.9604104 -9.7764015 0.41947043 -2.5496175 -2.9037025 3.0869308 2.8660853 2.3256214 -4.6629148 0.33739135 -0.06119542 -7.909383 -1.5559261 1.242368 -6.4102097 7.9378614 2.4712014 -1.0527079 -1.3030261 0.652652 -2.2566671 6.656094 -1.5425149 1.7127703 -1.8259599 1.4850115 -0.03163886 0.35289764 2.4814086 2.4405816 -1.385315 0.077693835 -2.0029025 4.3921394 -2.9844296 -1.9983631 4.4668927 -0.638845 -1.2289709 7.6825185 -0.2290893 -1.4339138 -1.9943923 -0.74952734 -0.43666735 -2.7994084 -3.3279226 -0.6010614 0.24521631 4.4723635 -3.7149825 0.27083498 1.1558064 0.13916138 4.6096783 2.2339303 -3.6844149 5.884941 1.4153445 1.3328902 4.4402018 4.160263 8.728502 1.7549766 4.3013186 2.10385 4.2461762 -3.6752677 -0.30861965 1.5157677 -11.78818 -3.4751782 -1.7873704 -4.5403376 -0.6761604 3.032271 -5.488447 0.89847857 -4.2809057 -0.57739395 3.9356146 0.27274135 -1.6125903 0.5621801 0.74806446 0.69924474 0.16319507 2.4859405 0.3501806 0.4588086 -6.7924495 -4.825308 -0.2964531 1.4891548 0.020914242 3.1170259 0.9403485 -2.0055966 -1.4048333 4.1303406 2.467864 4.8392878 -0.016100757 -3.3598065 1.2659167 1.4943132 -3.2210636 0.48211503 -4.1738834 -0.14329046 -1.9416333 -4.4626713 3.7241912 -2.7758715 0.50375324 -1.8935708 1.5672983 0.6097722 2.6787372 2.7759442 -0.85233736 1.4063979 4.5293293 7.2628217 -1.9622021 3.095569 0.32779518 -2.0750365 -1.9932556 -2.0765784 -0.75832057 -1.4583703 3.3984015 1.7969394 -1.6834345 0.29480505 -0.98521197 -0.35632193 -1.7346327 1.7127489 -0.47847483 5.2463827 -4.3347054 0.22823921 -4.061153 -0.18608107 3.4902325 0.11231283 0.37035072	Toxoflavin is a pyrimidotriazine that is 1,6-dimethyl-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It has a role as an antineoplastic agent, a toxin, a Wnt signalling inhibitor, an apoptosis inducer, a bacterial metabolite, an antibacterial agent and a virulence factor. It is a pyrimidotriazine and a carbonyl compound. It derives from a reumycin.
175805	6.0147657 6.091391 -2.4160793 -5.5996523 -0.4595327 -0.8622085 -5.802213 3.9352667 -4.172064 2.490213 6.45849 -6.3255773 0.4979462 5.680856 -0.17307 -2.3800933 6.4665074 0.46957725 -4.9084215 3.611868 -3.1922462 -1.2582884 -4.2811837 -4.294057 -0.81260896 0.45562646 1.7834436 7.6503596 -2.569361 -5.29485 1.9522401 0.76133025 0.43630505 5.5477896 3.0610611 2.6688964 2.096113 2.9947553 -0.7947146 1.122007 -3.0194151 0.80548537 5.7757816 -2.9647644 -2.524349 0.5760082 4.4833384 -2.8121226 0.17047402 2.8499887 4.518898 -0.25071716 0.30771112 2.3664374 -1.4937495 0.019892845 1.0527502 -1.9745516 -3.447341 -0.3784105 2.1036377 -2.262873 0.695865 3.5515385 -1.7048776 2.2173784 -1.3054552 1.6863446 0.37994146 0.7465645 0.40314153 1.1670121 -3.443165 -1.8470888 -0.6488314 -1.2929758 -1.620261 5.187604 5.77671 5.6838408 -3.4246526 -3.2259846 0.31875873 6.212261 0.9404639 -3.772763 1.8670295 -1.8464025 8.954314 -4.570941 -0.6940237 -0.24569122 -2.0574443 3.0121708 -1.1602592 5.1640725 -1.1302055 0.58290833 -2.5928473 2.2221777 -1.1092649 -5.95081 -5.960349 -0.13932836 1.7448795 1.3315078 -1.794802 -5.4350533 -1.209084 5.082688 -3.3492882 -0.79353106 -1.5854044 -0.5581143 5.1877093 -4.696149 2.42399 2.9048414 2.2607064 5.4658337 0.91522384 0.69737464 -2.9362254 -1.1297305 5.724126 -7.541534 7.3048363 3.0092096 1.6415249 4.7880163 5.768009 1.4743941 -9.5814 5.7489653 6.2128506 1.2048979 1.5944215 0.7043686 5.2655706 6.5679593 -0.91087496 -1.5731142 -0.8797871 2.7996676 5.7468944 -6.154566 -4.456539 7.220995 -4.4406857 1.89218 1.8885436 -0.76842 -5.9506555 1.1029017 -1.3080126 -2.380866 2.446751 2.8935192 2.9693918 -4.573212 -4.893165 -1.7329032 -8.996394 -3.8628967 0.70312583 -4.771958 7.974072 5.8123116 -3.0680592 -1.3660234 -1.8333737 0.82307595 4.363338 -0.76949555 -0.20373896 -2.469843 2.708331 5.4974937 -6.1530538 -1.5135384 5.562223 1.5648743 -2.9240384 2.578674 3.2547257 0.70751864 -2.196944 1.9820871 -2.893499 2.9203882 5.301708 1.3625458 0.9419933 -3.119216 -4.052853 -1.3492233 -1.0017604 -1.0853833 1.2453427 1.3604158 2.3342679 -4.7336683 0.5504037 3.0112588 0.13937134 2.119447 1.6815779 -0.14982997 1.6761392 5.4471574 -0.15155792 2.1558774 0.92546356 1.3619858 3.4499402 0.679745 -2.265661 -1.8914812 -1.181953 -0.5003013 3.6028135 -2.8457916 -5.7795625 -2.671407 -4.9643645 -0.65224826 1.8509821 -2.5164464 -1.6861027 -0.5241267 -0.54698825 2.6840491 -0.2955694 -2.1308227 -0.2800444 2.6071897 0.01648368 1.4520364 0.48096713 -1.3997844 1.014878 -4.452937 -3.9849358 0.16936046 -2.7971914 -2.347333 3.6704266 1.4039252 -5.0299735 2.4780917 3.6631548 4.6758194 4.8098636 -0.97280604 -2.4368467 1.4233286 3.7472093 -3.2080765 0.17719713 -6.246745 -1.6278721 -0.09534257 -4.261111 1.897386 -3.9608588 -0.40699738 -1.0083722 -0.9807676 3.047618 2.8908553 0.39509326 -1.3805239 0.70117915 4.2577424 6.085206 -5.6872807 -1.1541514 1.3759574 -1.4699228 -1.4646418 -7.0637417 -4.2913933 -3.5974545 2.6515288 2.687153 -3.0950031 0.73251474 -1.755575 3.7651927 0.19534293 2.515615 -0.03237649 7.1953397 -2.827809 -0.54900634 -7.7086506 0.6986019 0.08512562 -1.3467546 4.1223173	(S)-ropivacaine is a piperidinecarboxamide-based amide-type local anaesthetic (amide caine) in which (S)-N-propylpipecolic acid and 2,6-dimethylaniline are combined to form the amide bond. It has a role as a local anaesthetic. It is a piperidinecarboxamide and a ropivacaine.
40490676	2.8840992 7.5319057 2.439187 -5.585144 -3.314015 -6.151861 -5.792584 2.9339683 -8.311074 6.7736907 10.299878 -7.3395634 3.0890892 1.4184012 0.53734744 -3.7016194 2.3703434 4.248808 -11.507807 2.0651798 -4.542626 -3.9657977 -0.57878155 -10.115058 -4.9127913 6.801238 2.937942 10.468146 -5.1234245 -7.806533 -0.7928206 -7.0130105 -3.4418862 5.4813313 11.22373 6.9631314 -1.2889471 9.588424 -2.362959 7.1020703 -0.19951066 -8.403773 -1.1872033 -1.7610493 -8.60842 3.112328 -0.43206373 2.604099 -2.9941506 5.0868793 8.4768305 4.718007 7.3755097 6.6037803 3.7214594 -4.7355766 1.0221846 0.78218406 -0.445536 -4.292551 0.21815518 -9.8543005 0.4151249 11.287824 2.7391949 0.30313995 3.0639734 -0.9197889 3.5233204 -7.1527147 4.0066953 0.50711375 -5.565898 1.5378468 -2.7070863 3.003022 -3.2786198 6.9386806 3.5055242 1.6720794 -4.667691 -1.4535223 2.5143242 8.584158 2.6415384 -2.4322302 0.6544747 1.8683858 10.160114 -6.1072965 1.8963034 2.3051496 6.4198704 -1.8917229 -0.98321104 2.2637575 -0.12087764 1.2752272 0.9965496 3.3878002 4.964835 1.1219583 -6.1557274 -3.2379367 -6.594985 3.2070913 -1.5336487 2.213841 3.8852828 6.370608 -4.8162723 0.0110935625 -11.13963 -4.304766 0.29214227 1.1273834 -6.041768 5.8085546 6.4528136 9.093345 12.027439 1.4493562 0.031858757 0.90881014 6.3625216 -14.803074 8.121866 13.371798 -4.4047685 8.469896 10.363046 -5.4888663 -4.9473157 2.405643 8.000675 -4.4611583 2.2783864 0.1353722 13.328388 2.1351924 -3.755466 0.022308424 2.1268768 5.990041 9.301037 -14.705861 -2.550953 8.253075 -6.7696342 -0.06866603 -1.1501366 -1.4728101 -11.576419 2.4735234 -1.0703555 1.5992496 2.1106067 8.704795 13.432966 -2.6780062 -11.057907 5.470531 -1.4274362 -6.5926857 7.7383113 0.42518875 3.6044536 7.646737 -3.1137974 7.086776 0.6014678 8.839476 -0.34591419 1.7514908 -1.7277414 2.178213 12.197241 5.4376593 -6.455824 -8.339458 0.77463806 1.7676756 -6.010424 1.6898583 7.2371035 1.8404623 -3.2622364 -0.6915726 5.173391 7.766182 2.6046426 11.702447 -0.12928423 -2.652675 2.2168632 5.3905883 4.9508224 4.7478843 4.0300026 1.0119382 -1.3467741 2.2822058 3.5885937 0.66244376 4.202454 -4.800247 -0.06540816 -3.3695621 3.1097705 -1.5105637 -1.4523038 1.1898217 5.913108 -7.2263455 3.1826704 -2.1930792 -1.8496685 -5.493318 6.9188356 -4.1546154 -3.0656347 7.462925 -4.474675 4.755942 -15.7437105 3.374712 -6.56563 -0.28119516 -6.099226 5.9200435 3.739631 1.6347319 -2.0225616 -4.274463 4.5327163 -1.8979468 9.776108 -2.8385777 -6.9800835 -5.0931706 -1.5994589 -1.8656919 1.9574374 -3.5125954 3.592077 4.102465 -2.4992518 -0.23058984 -4.3529196 10.064706 9.122671 1.7457948 -0.79531646 4.4297814 2.802966 -4.886583 9.07288 -3.5593152 -7.8139596 -4.199806 5.374228 -5.239688 -2.7869205 -4.02753 2.1831946 3.418725 5.671056 -4.0441594 8.9948845 -3.8295102 -3.6108143 -1.8458874 -0.74878514 2.4536107 1.4738201 11.938993 -1.0051205 -0.6692542 5.985255 -4.2232203 -6.716795 5.279898 -3.141079 0.6879759 9.344028 5.9896116 0.12225741 -3.2157679 8.070688 6.7586093 6.899375 1.86547 6.688174 -3.8336136 2.5331244 -3.690873 1.2076365 2.0040507 2.492477 2.8999124	(5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoate is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoate.
36833	-0.99911004 12.780986 0.22033837 -11.127223 1.6850836 -17.809328 -12.940903 8.737527 -19.821249 10.651201 12.954221 -10.8603945 3.8258715 0.23834166 4.326259 -10.406293 -0.8814895 1.4200213 -14.019851 7.765567 -16.523205 -4.7005806 -0.9126868 -16.931925 0.5847644 2.4876328 0.49317002 10.60106 -2.7841742 -17.921526 -6.499795 -8.1848345 -1.9479241 6.830346 1.9846463 10.231315 3.7401376 12.175887 -0.37582147 11.375393 -10.214276 -1.0569513 5.937537 -4.8548484 -10.910262 -1.2153779 10.810333 -5.459019 -6.8045897 6.2228665 19.39615 3.4416502 7.839962 7.045488 -0.95183074 -4.9396615 1.0034581 -9.756636 -12.270485 2.2283258 -0.120685704 -2.7094743 2.9872174 7.809251 -2.2170098 11.676739 -0.6297797 -3.7993639 -1.5316858 2.790243 -0.42581564 7.7029095 -11.410253 3.436197 -8.290732 -1.981239 -5.289709 6.3340425 6.2945995 11.60152 -0.11768976 -6.602804 0.4434185 4.513174 -2.1406066 -7.6303005 5.4403515 0.28259465 13.163231 2.345596 1.315625 -7.9638233 -2.9003215 5.403148 -1.2380553 5.6871114 -2.8694897 -2.6227288 -11.07892 0.37666678 -4.429061 -2.6085403 -9.061507 -6.7499104 -1.9196402 1.3410969 -1.2314477 -8.705829 1.180256 6.892179 -8.480463 -10.92045 -15.054329 -4.8536944 8.911056 -5.9157276 9.215237 8.808677 1.4439707 12.146294 8.067999 -3.2018383 -9.479874 -4.5382676 15.656038 -16.468689 12.16196 17.172266 4.4912353 1.11196 20.543634 -2.0575948 -17.61025 8.516414 9.787678 5.5668454 -5.3100905 -13.27982 7.6232796 1.4013625 -6.592481 0.57892334 0.9057625 9.515712 22.746183 -15.596602 0.5735676 3.602257 -7.9984207 4.2410808 16.337646 -13.66872 -23.302984 4.058329 -2.0010114 -4.7946053 8.006613 -2.068688 7.0523415 -12.69718 -8.374971 -0.15924554 -9.999863 -8.638729 8.828809 -7.416857 22.009243 11.313582 -10.687274 -1.3054616 -1.0951985 0.596135 9.873665 4.608291 8.738102 -11.374683 16.02513 5.5732203 -20.24234 -13.178683 20.776567 1.9248416 -13.499861 3.0873652 8.978227 3.4037423 -17.945667 9.595022 -2.2112598 5.1221957 16.580626 4.5209026 -1.9461553 -6.6797996 -11.585557 -5.665858 11.115456 5.716759 -0.68895507 -0.6648936 -3.614695 -19.879627 4.405597 8.839491 1.544835 -1.7254145 6.8583884 -0.2998471 12.053388 9.525893 -3.88839 12.693051 6.810824 1.6539402 12.731684 1.0723077 -12.663839 1.2465203 2.5307846 -6.3743243 2.776342 -9.542196 -14.625864 -2.6242533 -22.460247 3.359555 9.540363 -1.1743071 -4.0691323 -0.41975376 3.8778155 16.879147 -1.4560301 -5.1151905 0.5366535 1.3581572 -1.4701422 -2.6927958 0.6476265 -0.9501885 1.6747775 -5.221404 -4.797481 -1.9130862 -1.8521429 -6.899803 6.019357 -0.61686575 -15.0942335 7.1895366 8.815255 12.33171 7.0722547 1.5875235 -8.470727 -1.8083553 11.661392 -7.105824 0.4985697 -10.640234 1.3766184 -5.347296 -7.514742 1.7431198 -6.6187935 0.5832094 -4.1333165 1.4391931 8.1862135 7.1473613 1.2171613 -4.8638287 8.919223 16.02405 19.806444 -8.040051 3.8594108 7.20681 1.9163432 -4.8282533 -16.495533 -13.35695 -8.792035 11.284505 10.481529 1.0485574 13.971543 -5.978106 8.141749 -0.8282306 13.057465 5.2274046 11.599166 -8.941118 3.36206 -11.547083 2.5697236 2.8599172 6.708658 8.382962	Bumadizone calcium is an organic calcium salt having 2-[(1,2-diphenylhydrazino)carbonyl]hexanoate as the counterion. Used (as its hemihydrate) for treatment of rheumatoid arthritis. It has a role as an antipyretic and a non-steroidal anti-inflammatory drug. It contains a bumadizone(1-).
71627236	-1.8533094 11.787187 4.0973754 -2.8618226 2.4354763 -23.401592 2.3488636 4.265261 10.192335 5.2113914 2.7578843 -8.731397 -8.66244 4.977455 2.569051 -3.1741185 4.716016 -6.218843 -28.554962 13.418488 -9.509418 -17.140879 -12.875558 -10.175436 -10.927568 4.0500026 2.219879 9.968235 -1.3613892 -8.870244 2.2905498 -3.362796 3.1957576 11.41952 19.136658 3.2559173 -5.8652797 15.84576 1.163199 1.8913186 -11.216844 3.2700524 -3.9060752 -1.7360591 -9.53324 0.105479755 -0.2527752 7.7322803 -1.6262363 20.84655 10.85417 -2.2494473 10.269279 4.399213 17.058262 -3.482929 -1.8785876 8.049612 -5.0745664 -6.4121985 2.8457596 -9.957708 6.038086 11.305314 -6.8282557 2.0105999 6.1343613 2.8028553 2.2287216 -5.0924544 1.6207522 6.8813276 -14.213531 6.4493246 -1.9392908 -4.6531296 -18.602072 13.336096 -0.29083228 4.9408183 -13.095554 -8.695648 -5.8010774 4.910201 5.3906107 -4.120938 10.00304 6.4004455 14.436741 -4.397344 -2.5262747 0.78969294 1.5890762 4.654045 -4.0906863 -3.3326583 10.610525 -0.06674622 2.250168 -0.44929683 12.810493 3.263785 -15.248949 -2.9329786 3.741175 2.3651216 -0.33785704 1.0178258 3.372287 10.004054 -10.03497 3.9554348 -1.5545968 -1.3624729 15.578519 -9.198184 -4.5419555 5.4896703 11.334172 10.588419 12.48044 4.825858 -17.882513 -3.1402483 7.0227537 -23.20575 21.591188 13.665711 -11.290363 11.186262 5.5643983 3.22982 -15.032574 19.361925 25.173769 3.3064973 6.630509 -1.2149 23.902983 13.592511 -8.794547 0.009640887 2.7058196 8.082453 27.88867 -15.209309 -9.15231 23.588541 -16.721165 4.1037655 11.768196 4.5709076 -13.860748 4.4583135 -1.8698585 9.428009 22.481604 15.566693 24.444452 -5.563507 -21.72602 0.3588829 -13.816205 -3.7246284 7.827734 -5.4795895 31.918884 10.430155 -13.288212 2.388101 9.844242 13.994736 10.033155 -3.4826343 -4.096981 -2.0689728 22.416517 15.570371 -6.804204 -7.6592784 -8.118497 0.6822498 -12.117988 0.2935418 6.5827394 0.34676558 3.3662436 -7.837922 5.675745 1.1649462 10.748504 10.825712 3.360179 3.4435048 -1.0938569 8.35057 3.2049382 3.0020862 1.6914663 1.3161006 -6.180831 -3.1676114 8.519885 15.812152 6.7891736 -1.9590309 -1.7866577 0.4858535 0.6298775 9.942018 1.6224885 -3.5665329 -6.9478354 -5.595335 -4.470623 8.724275 -6.1566386 0.6795568 10.844486 -5.223258 -4.316508 0.77239454 -3.7663827 11.939343 -11.487628 -9.731967 -12.828166 4.53172 1.3090808 7.060017 0.21386522 5.436262 -2.2363174 0.17475559 -2.1344748 1.7751201 15.118975 -0.63546693 -14.89324 -5.636934 -1.4715558 -1.1686668 0.7161912 -4.0100327 11.582142 0.6514007 0.59402764 -8.277306 -3.5790794 0.19185323 6.950955 3.9405885 -4.4651346 5.496007 5.030696 6.9503565 1.5732813 -19.543257 -6.688934 2.9814358 -5.3188863 -8.805272 2.497626 -3.3180993 6.818921 -4.7504144 8.823103 3.5159695 10.786997 -5.443311 -1.1064762 2.1806452 4.3613105 -1.4293334 18.293798 18.273247 -4.014969 -12.638638 6.839193 5.6285157 0.20441312 -5.594557 -0.52028924 -1.1513776 13.24151 -10.601143 -3.1127796 -3.8755138 12.985609 2.387713 9.697802 -8.321569 18.711292 -4.8630595 5.5268984 -17.666227 -4.5661507 -2.4463494 10.237336 7.470616	2-N-acetyl-alpha-D-glucosaminopyranosyl-(1->3)-2-N-acetyl-6-(5-aminopentyl phosphoryl)-alpha-D-glucosaminopyranosyl-(1->2)-(2R)-3-hydroxypropanoate is a disaccharide derivative consisting of an N-acetyl-alpha-D-glucosaminyl residue linked (1->3) to an alpha-D-glucoside residue, the anomeric carbon of which is linked to O-2 of D-glyceric acid and the O-6 of which is connecteded via a phospho linkage to a 5-aminopentyl group.
7463	-0.6614598 2.1903872 -1.9278916 -2.530949 -0.83502316 -1.9684657 -2.8654547 0.9195354 -2.7248576 0.8200331 2.8286166 -4.471826 1.193379 4.65769 1.3580363 -0.732481 -0.2403307 -0.7909965 -3.8948064 1.7838151 -2.8790545 -1.0491686 0.24051878 -2.8766031 -0.1827414 -0.73503697 -0.5992918 4.368233 -1.508467 -2.676816 0.7677314 -1.1845167 0.12012869 2.275479 1.228332 2.8709917 0.6921958 0.302843 -1.4778553 0.38235167 -0.5658345 1.2891622 1.2906249 -2.728582 -1.3429703 -1.8273072 4.518204 -1.587734 0.41331446 2.5229003 3.3702555 -0.29304817 0.8042554 0.790853 -1.1442233 -0.76355124 -0.118024334 -2.2160528 -1.5725467 -0.018064111 -1.4721595 -1.040543 0.17762403 1.9427513 -1.1132711 1.0765266 -0.05070418 1.0700128 -1.4008455 0.45381764 -0.30535942 2.3475258 -1.5587339 -0.7538427 -1.3156213 -0.629972 -2.2462418 2.7872026 3.4577413 4.0432453 1.2858827 -0.115032114 0.5967915 0.18689844 -0.6410662 -1.4179333 1.0629061 -1.4780732 4.3997993 -1.3556428 -2.023339 -3.2348075 -0.37218654 0.78295004 0.72549474 2.578109 0.43270385 1.6398685 -3.5291977 0.49470752 -1.3511631 -3.089902 -1.9999682 -0.36799783 1.4771374 0.3732075 -1.130822 -2.1869748 0.07039717 0.52244365 -1.5346812 -2.853755 -2.7707307 -1.7228279 2.117665 -1.4350662 2.8656719 1.1521022 -0.69913983 2.441023 -0.2629926 0.084937975 -1.3984606 -0.17183143 2.5072153 -3.185231 2.4975471 2.5712333 0.2751366 0.09207766 3.4205208 0.22104928 -4.3003416 -0.06497005 0.89738 0.83808744 -1.693766 -0.8232348 1.3159552 1.7943795 -2.317423 -0.021672755 -1.7744203 0.31563967 4.023368 -4.0108757 -0.6706915 0.50383985 -3.0302544 0.7770614 2.056834 -3.344848 -6.3512397 1.8883506 0.3408456 -1.7321444 0.18680204 0.64658815 -0.35451362 -3.827499 0.7164574 -0.48338005 -1.2952552 -1.9769895 1.3553265 -0.20296122 3.450572 2.3473508 -0.69816965 -1.4945881 -0.4789333 0.4091395 1.7186354 0.74285465 0.29581526 -2.4918375 1.7332132 0.878345 -3.3473403 -1.2273465 3.5826833 0.6648502 -1.5214095 -0.2204141 1.2885568 0.47088605 -3.4281573 2.2072163 -0.9745095 1.1821783 2.693756 0.11094107 -0.7839846 -2.138331 -1.3919959 -2.481666 0.81643915 0.122436345 0.1890085 0.21827069 0.7396423 -3.178203 0.8338352 1.7470266 0.023578055 0.7530821 0.5995939 -1.4814131 3.274094 1.4129671 -0.15108302 2.2218473 -0.31498188 1.5823666 0.5210154 1.2759857 -0.78896844 2.7659993 -0.21447721 -1.5946491 0.83058083 -4.123209 -3.3808684 -1.4628282 -3.9567173 0.60658276 3.179089 -0.6923155 -0.08324183 -0.576764 2.5264049 5.7130795 0.47397268 -2.4958434 0.7601454 -0.14272317 -1.3884598 0.46235576 1.0796454 -0.7150097 -0.79111266 -0.66335666 0.013364494 0.36448044 -0.67924285 -0.89395887 1.0363834 0.4017454 -2.5319812 0.5624802 0.16386823 2.894621 2.072544 -0.7123802 -1.9395947 -0.15413375 1.1410279 -0.27599895 0.3696827 -1.8032589 -0.7163875 -0.04946032 -2.8582149 2.1501327 -2.6069663 1.136308 -0.372944 0.4270541 0.22561774 2.0366223 1.1673703 -2.112898 -0.95844436 2.8202693 4.551439 -3.4067745 2.8034618 3.6754115 0.8735932 -0.5505595 -4.2626114 -2.8198738 -2.413927 4.450653 2.04121 -1.089016 0.8479731 0.23807201 2.388563 -0.07626573 1.1033638 1.3535653 3.6262019 -3.1409907 -0.7622329 -3.7557783 -0.5110095 0.94630957 -0.47568375 1.5865974	P-cymene is a monoterpene that is toluene substituted by an isopropyl group at position 4. It has a role as a plant metabolite, a volatile oil component and a human urinary metabolite. It is a member of toluenes and a monoterpene.
51651467	3.7396557 7.994337 1.3708265 -3.6530466 -2.4039454 -6.935787 -5.975194 0.529203 -8.973327 8.325425 13.069565 -6.267031 4.1479564 3.0149834 2.9884388 -4.213198 6.626103 5.347055 -13.512732 4.279873 0.08788981 -2.2497098 -1.2563831 -8.313859 -6.1646395 5.3785276 1.9053072 11.986274 -3.8152108 -6.5471773 0.1572355 -5.9025745 -3.8566332 5.0547934 15.673202 6.796158 0.019712653 9.645792 0.2650967 4.473597 1.1099159 -7.672303 -1.858162 -1.0964456 -8.173708 2.85107 0.013737045 2.1707869 -2.7560346 6.101276 8.8302145 5.058747 8.502114 6.777218 3.8011835 -5.3549848 -2.8280687 1.3460047 -0.11216866 -4.2690196 1.3937019 -9.864502 -1.7609152 13.030489 1.4991509 0.38303185 3.2560909 0.7650439 5.176056 -12.306955 4.643602 -2.2586794 -4.2626133 1.2253355 0.39505303 3.0849001 -5.0215592 10.319729 3.949504 2.5722027 -3.6482365 0.49331164 3.0487869 11.737474 2.5711114 -1.1521307 -1.4261382 -0.88096404 9.804078 -9.74637 2.040849 3.6340332 8.6785 -2.8754635 -3.1907594 -1.4389304 -0.52800393 1.2773771 1.4484422 1.8264718 3.8279817 -0.052895144 -7.1170526 -0.8140306 -6.330653 6.7288423 -0.50875956 0.3858353 4.525777 7.2089314 -4.609242 1.2991667 -10.861423 -6.077003 -0.05625549 1.7231886 -8.7257 8.427467 7.8517838 9.920374 14.587452 0.804464 3.7209868 0.8276037 11.464754 -21.43167 11.374705 13.660196 -7.1294413 12.035305 9.783947 -7.272141 -5.865182 4.2830067 11.049278 -3.616476 4.9255085 0.28815347 12.1023855 6.9972854 -2.400744 -0.59311664 3.8947377 5.200309 10.484448 -14.383697 -4.4521337 11.630662 -8.922029 -1.2016177 -0.48834163 -2.053195 -12.274873 1.7455938 -2.2931807 2.1633348 1.1697048 8.92046 15.886847 -4.6011357 -13.359914 5.847151 -1.8728957 -4.8209376 9.835428 0.61532044 5.3833 11.599396 -4.7181582 5.0892434 0.31297305 7.1099887 0.96504176 3.7390747 -0.48167813 3.2401745 12.4301405 4.0234513 -5.4092584 -2.34302 -0.9228966 3.6797047 -5.5859194 -0.1734545 8.062975 1.2415117 -3.8909104 -3.360269 4.4824286 6.1399198 2.5191455 9.486118 1.1912532 -0.73973763 3.330536 7.447902 7.00459 3.7001944 6.355959 3.564367 0.77338755 1.9276745 2.271887 1.2485509 4.968632 -5.0213823 0.77250165 -6.518052 1.9290653 -2.4314437 -2.900211 2.573776 6.7596464 -10.598671 4.5278025 -3.1034327 2.755258 -8.635273 5.4377193 -5.5330453 -4.4562654 9.700822 -6.54609 4.6798368 -15.9184265 4.3086095 -10.545722 -2.0625598 -4.051754 5.4152317 6.541775 0.9057616 0.25792477 -5.003262 2.7392166 0.80355644 12.026827 -3.1787124 -10.754416 -8.136372 -3.0371993 -1.8496562 0.5418929 -1.7880772 -0.23491642 4.275867 -2.0275574 -0.46889496 -4.9566174 11.818229 10.606203 2.7765594 -2.5049646 1.9644755 6.0859356 -4.315629 10.245887 -3.8618996 -11.021056 -6.4125113 4.026127 -5.289085 -4.2747836 -3.9440866 1.1700913 1.2839441 8.669819 -3.970142 9.72193 -2.2386682 -5.691223 -1.3613838 0.747806 1.9179908 -0.6653883 14.218367 -0.336703 1.5605847 7.992462 -4.9213567 -7.3018293 7.2745957 -2.6524992 2.8724139 7.2252636 6.865105 0.10166568 -6.20803 8.825512 7.721382 4.3416367 0.07108711 7.478138 -0.99521196 5.242513 -1.9155258 2.25772 0.33721042 0.7015494 2.353172	(4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid is a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19R,20S)-configuration. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoate. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid.
5378284	-4.160611 1.8844333 -0.9853989 -1.3557435 -0.60193896 -7.228874 -6.7777567 0.2650094 0.9407647 0.52876943 9.24137 -9.748399 -0.9283941 15.128564 7.633368 -0.9347843 5.7165666 -0.40001112 -12.899652 6.9732103 -2.7392695 -4.2644124 1.1826835 -5.244301 0.028731927 -1.5111012 -2.3731298 8.878614 -2.1992872 -2.1060393 2.0638525 -0.9785867 5.066739 4.314836 1.7113751 4.0836225 -0.19722325 2.403957 2.2172086 -2.4884465 0.26607886 3.371277 -3.087066 -8.248703 4.7931647 -5.4288473 7.720176 -5.8561807 3.3454492 6.3886905 6.4105268 -2.7925572 3.0936084 4.6115575 -0.66819143 2.0801957 -4.811227 -5.0757184 -4.700723 -2.4491804 -3.4595149 -2.294849 -3.9337237 3.766213 -0.2624819 -3.162455 1.30625 1.9721259 0.60563207 4.6944017 2.358783 -2.171277 -0.8752562 2.1702147 -2.4886029 -3.8707523 -8.55991 12.035274 7.800229 8.446395 -0.39439768 -5.2661266 -0.33336735 0.21825506 2.0041742 -1.0441128 -3.0111718 -3.9770534 11.048759 -3.896461 -2.6186087 -5.2962427 1.136209 -0.05793993 3.7817013 1.4323506 2.7781081 0.3074815 -1.6298164 -0.048837587 -1.255899 -8.281763 -6.8136683 -2.0117607 3.6821444 3.890757 1.2973402 -8.125313 2.8082905 0.49186242 -4.73593 -1.1930168 -4.4620204 -0.41641742 7.578428 -3.179697 1.1750124 -0.8329075 2.6592805 5.355315 5.305341 0.8618925 -3.7191525 -1.7328688 7.4757266 -8.246906 6.6876526 4.2039704 -6.9802794 2.763513 3.1867404 1.9310786 -8.1010475 2.9891183 10.188304 5.466148 -1.3964659 -2.3540668 2.6915078 8.825744 -4.2480063 -2.951306 -3.5150669 4.6447725 10.045423 -6.139084 -0.7993315 0.56817466 -4.9303393 0.90720147 7.5169525 -2.33485 -13.700839 3.5251698 -4.0926967 3.6439512 5.9428234 0.7905117 2.1513865 -8.223742 -5.197332 0.5919739 -1.9151973 -3.4071014 11.819911 -3.9672956 10.14089 7.1001353 -3.8499918 -3.2122512 2.790791 3.3938317 5.0927973 -2.335686 2.1761942 -1.1809953 4.373299 2.194984 -4.4565825 1.9586535 4.3195186 -0.8831747 -7.403968 -3.8065007 3.9794602 -3.288569 -6.545509 4.1405005 0.55607253 1.3679717 3.0181434 -2.2952514 1.2444181 -0.003179282 -5.3706326 -1.205307 2.4150822 -3.5735292 -1.2481929 -1.4897199 2.1087346 -5.7758923 1.938862 3.5289156 -0.089112476 -0.041212484 -2.415684 -1.4238601 3.8844407 2.7556705 -4.1679173 4.6110764 -0.085732326 -0.57306254 3.916319 2.0862231 -0.64816177 6.3106775 -1.5421906 -2.9937932 3.2327483 -8.25985 -5.3133144 -1.8398945 -5.52606 -2.4160702 8.945165 -2.6061435 2.3324194 -5.1539087 4.2908072 10.341044 0.83000135 -3.427418 -3.043941 -0.12985158 -1.9945192 0.89210594 -1.3535876 -2.0259404 0.68810046 -5.3264337 -3.779452 -1.2299869 1.7729017 -1.3164238 4.5872793 -0.60416055 -2.9191546 0.8026353 -0.91509897 4.2591004 6.1984916 -0.72291976 -3.8129916 -1.0207331 1.5055621 -5.75866 2.211803 -6.6651077 -1.6014878 -5.897879 -4.718833 5.3628683 -6.1555123 0.28974208 -2.7826154 0.54163516 0.14967886 5.2765512 4.579147 -4.976255 0.49521273 9.497451 10.219978 -1.9581022 5.232545 4.9784117 3.402723 -1.8821338 -10.364978 -6.610749 -8.252674 7.412011 5.8370113 -4.5945234 4.452531 0.3589969 7.1435027 0.752336 0.654693 1.22607 8.775565 -3.1906846 2.8054593 -3.60621 -0.085319646 -1.3916441 2.3846262 6.251998	Decussatin is a member of the class of xanthones that is xanthone substituted by a hydroxy group at position 1 and methoxy groups at positions 1, 2 and 6. It has been isolated from Centaurium erythraea and Gentiana verna. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a member of phenols.
53239737	-1.2372072 23.428522 3.4126105 -40.85599 3.4131184 -47.1161 -6.907371 21.065779 -13.346544 7.0520997 15.619184 -33.76901 -3.6629965 -13.463401 -8.282249 -22.158274 3.3050022 -6.115133 -39.637974 24.23937 -37.041874 -31.693455 -22.771904 -39.468872 -16.9628 15.666576 27.20907 22.81448 -17.397001 -33.42964 2.6788044 -17.138025 3.428998 35.95576 21.134602 21.257313 -2.8776996 28.601145 0.3557129 39.76704 -19.761183 -4.3748827 -4.4986258 -3.226901 -46.238613 -3.0842965 0.83313656 13.193843 -12.443233 37.289562 27.640223 12.505642 9.330751 20.042847 26.986101 -5.4936996 21.718369 8.695283 -5.163576 -14.035553 0.17061865 -18.788578 31.201439 19.708761 -23.419985 17.59713 22.302092 11.843475 2.6486373 3.1203532 3.9840941 28.203228 -35.200634 7.132868 -18.524107 -5.9859347 -26.798637 5.477827 8.739327 29.93913 -40.49707 -28.299398 -17.563614 28.033443 26.657629 -21.01001 5.2858973 22.441334 36.022892 -4.383979 -6.0008016 0.53903234 -5.5586433 24.1301 -4.2346716 3.9315634 6.780825 -5.8128233 -18.227575 12.028011 15.482974 8.937561 -28.141237 -19.019733 4.5613656 -8.888723 -17.023224 -2.6341095 -3.4739463 34.82668 -33.520786 -14.434065 -23.3548 7.556822 17.51863 -20.174845 4.7637963 24.774292 12.022731 32.302155 21.184616 -1.5775677 -26.94583 -4.1451554 20.260563 -42.985985 51.42869 48.65105 -10.365898 20.619457 46.42359 4.7502465 -33.069565 38.689056 39.05201 -8.732 -8.49661 -4.6571226 62.30157 6.238865 -8.688252 -14.356091 14.638062 32.984398 46.27136 -51.175102 -13.736142 33.70587 -37.92972 2.055995 18.574766 -3.0282474 -21.479937 14.256597 -7.944827 0.065335415 42.089832 23.930218 41.420036 -19.207838 -52.89653 -0.51760286 -24.229445 -30.022305 13.003101 -32.650047 60.94773 19.526546 -28.885866 2.1584697 -9.832219 23.766853 17.082846 3.7343228 -0.9617073 -18.566551 52.544895 46.660778 -51.06789 -52.17419 27.368586 -5.612248 -25.55204 19.45876 29.920734 15.770336 -9.405876 2.4743493 15.876271 28.857141 39.790466 30.746298 7.9877687 -18.99054 -15.793536 5.9770665 16.706734 18.670092 9.511215 -5.0274935 -19.801617 -18.19727 13.054298 30.446157 -2.9123518 -11.478769 19.651907 18.814177 18.935268 26.06627 7.4518723 2.071706 0.22609861 -11.7925825 11.92639 19.492361 -36.507065 -6.131078 15.817628 -0.09001117 5.8449345 13.429832 -24.467592 14.996282 -42.065998 -0.70606065 -13.003684 14.8754835 -28.422998 21.9331 -1.1524042 9.024633 -36.47664 -16.245249 12.917521 15.389957 28.108849 1.8964397 -10.177278 3.295587 14.5423765 1.8587235 -8.205017 -3.4581032 15.304733 -17.363222 0.047864728 -6.272006 -24.37169 12.034825 41.563374 16.532734 -2.442428 17.473986 -13.717585 4.204928 36.569263 -22.914099 6.405919 -9.048578 3.751203 -31.522865 -6.5500197 3.1365066 7.13977 0.94531065 15.709381 18.650383 33.75747 -18.015852 -10.225701 3.6218095 15.576341 21.124704 43.585426 -1.1237051 -9.708515 -2.190122 -10.391867 -1.6630394 -26.93853 0.4444845 -0.5284877 9.479712 34.626778 -5.322565 -1.2584295 1.7518885 23.632986 -9.606337 47.681194 -10.679353 37.074024 -14.228765 -6.1678185 -44.16027 7.6698914 -0.28012976 24.457901 20.155804	Gly-Hle-Ala-Gly-Phe(4-F)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
25246217	4.4792533 7.658235 -1.2352238 -12.070712 -4.752187 -6.985456 -3.808591 9.685576 -3.145037 12.238866 13.069886 -7.3972116 7.552642 5.281588 5.3031435 -11.916217 5.4236045 1.5757489 -18.465754 -6.8924284 -2.5617917 -9.887653 -8.637656 -12.807895 -8.752079 -0.98864245 3.2470531 22.82505 -8.553999 -9.982983 -3.936168 -1.1034238 3.2216973 3.5562983 15.767381 7.4417005 0.8490949 8.816999 -0.53231937 -0.21744126 4.7590184 -3.9537854 -0.9444185 -12.509312 -12.776312 6.519621 2.6602619 1.1669515 -3.0768785 3.8737242 15.083584 -6.809769 13.73101 13.137889 10.9108305 -5.9383044 -4.714878 -5.6670995 -5.509167 -10.632699 8.677526 -9.429255 2.1223698 15.769348 -4.4987135 6.0450716 5.351325 -5.8534346 13.271821 -1.4379021 7.206518 7.3759513 -18.447353 3.8082852 -4.488975 1.5521017 -12.579032 3.8447065 6.156706 -6.9587207 -8.659493 -2.3565369 -5.245206 3.6706882 1.4839547 0.1092813 5.5595903 -1.0520402 10.830481 -2.8419473 -2.5136032 5.073939 13.509757 0.7411342 -3.5779035 0.7722047 12.546724 -0.7645792 8.052936 -1.8781056 7.7217026 1.0990632 -11.224867 -6.4977303 -9.524277 4.578796 -1.0103557 -4.540609 10.428888 9.416218 -8.475086 1.8459562 -15.458893 -1.7655075 -0.039548777 -3.2012956 -6.848462 2.062007 9.639557 15.821342 16.221846 1.4411497 5.884691 6.423629 3.5874877 -24.024355 15.196742 15.442317 -1.2284641 14.619538 9.10961 -2.4589856 -14.991177 9.648678 14.771001 -2.4191716 3.167873 4.7232327 27.38452 13.187901 -8.538757 -0.4118746 -3.5581071 11.283656 11.269692 -33.49005 -1.8992728 9.490738 -20.268694 3.432877 -5.5695987 1.1013904 -23.797676 6.5139713 6.750822 -1.1780121 10.067451 19.980337 23.200323 -8.660505 -20.064861 7.125772 -6.950438 -13.172762 5.23958 -3.8509881 3.9835613 13.902769 -14.052289 3.7072768 8.555362 17.349419 -0.67932725 3.5546536 -9.467641 -6.5460863 19.683578 13.395119 -3.0142546 -9.011087 -1.1669922 1.8481795 -11.747992 -2.672642 10.644624 3.5737956 -5.355226 0.52310234 1.3658484 2.81137 1.1733378 21.413504 6.8522296 -5.0002365 -1.1031228 1.9163258 11.511265 0.0010823198 -0.2075332 6.2794642 -5.8315434 -0.8414147 8.93404 10.712558 0.38215494 -1.4068363 3.465409 -4.389845 6.867872 4.4581275 -9.624519 3.7811422 -0.5338088 -12.410537 3.7674937 -3.9408321 4.762504 -0.35441196 15.529535 -1.3443323 -2.1210976 11.791348 -10.718982 7.147474 -17.678213 5.474881 -5.05084 2.913948 -1.5226773 3.2393515 0.7740851 6.0315003 -6.0172944 -8.896831 5.344413 0.79659736 8.267287 -10.279576 -6.383016 -11.807207 -0.13132 6.0448184 0.8623262 -8.095201 0.6671899 5.2796392 -0.3323174 1.0712523 -3.3382719 11.297233 4.632279 -1.2684507 2.2214055 1.2461199 2.829122 -2.9788322 6.6974554 -10.632041 -4.490863 -4.150866 -1.6161338 -14.071191 -4.9483805 -1.4358859 3.2971764 8.293062 4.4571233 4.701721 7.0707164 -4.8941107 -6.698265 -1.4520334 9.35675 2.0695724 3.7707634 11.861565 -0.002359517 -3.0746205 6.361416 1.8122962 -11.421237 10.426141 -12.755632 -3.5798576 10.208359 -4.0897703 -0.7572922 -4.4335637 13.80404 9.857961 14.232003 6.026011 7.738916 2.020492 0.83303356 -8.710043 -0.31334653 8.533928 5.1859903 5.2889423	All-trans-hexaprenyl diphosphate(3-) is the trianion resulting from the removal of the three protons from the diphosphate group of all-trans-hexaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-hexaprenyl diphosphate.
123794	-1.3782084 18.041977 -2.357444 -24.02965 4.09703 -28.752155 -18.583033 11.910602 -18.014029 8.520487 17.587793 -23.746222 5.901033 0.010444943 2.2636602 -11.060533 2.3791559 2.8636985 -24.211338 13.442107 -22.27839 -6.847272 -9.24545 -24.694485 -7.735299 4.5854497 8.120043 20.443453 -15.169486 -18.493038 0.12205233 -8.46693 2.5814457 15.021773 5.251932 10.227875 3.18588 10.575401 3.1050975 18.409878 -12.293978 -0.57315826 0.5666847 -3.0635755 -24.001223 -8.976777 9.39053 -1.8411167 -8.628496 16.032187 19.90063 7.2084885 4.923052 11.700706 8.251278 -4.859538 3.940881 -3.3139493 -11.127328 -4.1812997 -2.1642816 -11.235837 12.318535 12.399061 -10.498983 11.887041 6.528088 4.179191 0.21102476 5.9957137 -0.3186712 15.220242 -19.120918 2.1431043 -10.97146 -0.31622466 -15.918714 5.0779147 8.949991 24.23999 -15.204031 -12.38107 -5.2041464 16.448006 7.522563 -10.744613 7.484588 5.900563 25.691874 -3.3135982 -3.7338965 -5.15609 -6.114491 11.020908 -2.5180004 3.1954362 -1.7624174 -2.1853406 -17.659721 4.775414 1.9546227 1.4395566 -17.671408 -13.822538 6.838044 -6.1933694 -3.2713733 -8.563066 -2.4562962 19.750275 -15.129169 -15.295976 -17.49816 3.0908422 14.973372 -13.020664 11.423643 13.989648 9.704644 19.523714 8.567885 -3.8749185 -17.338806 -1.6809483 21.700735 -25.189108 28.774538 30.400154 6.51623 8.969921 31.090086 3.0713246 -23.414116 20.382284 20.69616 -1.038839 -6.995503 -10.049231 27.410004 6.301132 -4.127712 -7.8394146 7.5993986 18.69143 30.097784 -32.689064 -4.31107 14.850011 -26.023895 3.4077852 17.478884 -5.1641483 -20.597313 4.6435575 -5.395303 -2.0905056 18.083979 9.008102 18.767954 -17.15674 -22.699203 -0.19258484 -16.037004 -18.98754 11.509928 -21.708668 38.55122 12.099555 -13.843697 -4.665207 -10.730117 6.6394944 13.954983 1.9534208 3.278153 -15.13442 26.240517 20.171186 -31.601921 -28.810984 24.215034 -3.5873568 -15.926179 5.7134714 21.966839 6.1245 -13.701394 6.5757837 4.4764366 15.697297 32.70628 12.556559 3.7500298 -13.257175 -15.933 -0.6218506 10.070093 5.1333394 4.601362 -5.606743 -5.79368 -25.731627 6.436846 15.007406 -2.7088876 -1.1440779 14.253838 9.85912 18.993685 19.019674 2.91496 9.673118 8.7246065 -1.1104906 12.915816 11.92507 -20.446163 1.2315289 5.8961825 -1.3605106 8.238672 -10.329833 -19.989527 -0.3062454 -30.002638 4.7116523 3.1881685 -2.8209834 -14.851315 6.7244735 -3.605104 12.174989 -14.01555 -9.83928 5.7502003 12.582855 7.8781977 1.3014736 2.0650315 3.8329554 9.606345 -5.792315 -8.139249 -2.817017 2.879543 -12.951342 7.4523563 -1.4668537 -15.567672 11.566933 21.335663 14.193046 4.485481 6.792701 -14.407058 5.8569455 20.251287 -16.61968 3.7259247 -11.153548 1.2396308 -14.021815 -12.144669 2.3691328 -4.6708593 -1.8898206 -0.1629476 11.3349 16.889353 0.19012094 -5.7839317 -1.7445009 8.218512 20.387463 28.5562 -14.006386 1.1370673 6.197547 -7.2198267 -2.8731432 -18.281916 -11.455482 -9.7264185 14.210248 21.411274 -5.270565 8.8858185 -2.0586593 10.433335 -7.6446104 25.647701 0.03927157 17.22916 -9.571908 -1.0332861 -18.250128 6.3818264 -0.5233586 9.8693905 12.361363	CGP-42112A is a hexapeptide consisting of L-tyrosine, L-lysine, L-histidine, L-proline and L-isoleucine amino acid residues coupled in sequence and in which the amino group of the L-tyrosyl residue is substituted by a (pyridin-3-ylcarbonyl)nitrilo group and in which the L-lysyl side chain amino group is substituted by a {N(2)-[(benzyloxy)carbonyl]-L-arginyl}nitrilo group. It is a potent angiotensin II receptor type 2 (AT2 receptor) agonist. It has a role as an angiotensin receptor agonist, a vasodilator agent, an antineoplastic agent, an anti-inflammatory agent and a neuroprotective agent. It is an oligopeptide, a benzyl ester and a pyridinecarboxamide.
9978057	-1.1761845 0.98527 -1.9308457 -5.370709 -3.8438537 -6.2297816 -4.2253666 4.4754405 -0.9152997 4.8128905 8.8902445 -8.539267 1.0562614 8.32439 5.943375 -5.839247 7.306607 -0.9704523 -13.42824 -0.8278453 -2.1391647 -9.879823 -2.1356838 -7.117352 -1.350604 0.22981837 1.0823733 13.652497 -3.2622313 -6.486614 -0.5030594 -2.9768682 3.772427 4.469502 5.980357 4.1057243 0.15107925 5.230755 1.7903652 -1.0180962 1.2117676 0.945883 0.8158226 -10.104829 -1.7378013 -0.83897704 3.7438717 -1.8268714 2.0689137 6.6659765 7.363399 -2.7676535 5.785655 7.269912 0.8375443 3.374849 -5.6139197 -3.3196642 -1.9627442 -3.3699791 1.5918934 -4.175988 -0.8263633 7.2138004 -3.6466997 0.9898362 4.2530546 3.061845 2.871005 0.9338666 2.3778822 -0.04525824 -8.053594 1.0570592 -2.404788 -4.5985417 -7.64515 10.118202 7.44638 4.942194 -3.0152578 -3.4591784 -1.1982429 4.2171164 3.0742831 -2.714135 -0.63131106 -3.9021654 9.416147 -2.951373 -0.96196866 -2.6945126 1.9898031 0.57179606 -0.50635 1.1004938 3.6383703 1.4254661 -2.3271477 -1.7175484 2.204293 -8.343826 -7.6766014 -2.6784275 1.6012672 5.2052145 -0.44046643 -4.786942 3.5925074 2.3328547 -5.7620273 1.6470839 -6.696054 -2.992874 5.1475844 -5.0816383 0.013287909 0.94875 4.7532024 11.896202 5.741281 1.4584548 0.19184679 -1.4578559 6.896641 -13.144919 9.751446 6.645563 -3.8383172 6.5026903 4.270344 0.06495826 -10.6765 5.239476 11.996151 3.4512353 -1.23242 -0.23510903 11.353892 10.600614 -4.5123315 -1.7354941 -2.6766562 8.057329 9.61171 -14.247967 -3.66519 3.7273088 -9.723698 -1.761315 1.2914257 -2.3626962 -15.335363 5.202718 -0.19954833 -1.7710397 5.6965976 5.273833 7.537813 -9.670806 -7.594992 3.094303 -0.26905215 -8.293437 5.8584676 -0.82319677 10.096762 9.968854 -8.188991 -2.8114452 1.9499524 9.793501 3.2770395 1.3983734 -3.1149454 -3.754152 7.138854 4.6258 -5.5061846 -1.2554989 2.5592992 -1.5726192 -11.560941 -2.3250415 4.414352 0.82812893 -10.207401 4.4995146 0.61309874 1.6360065 6.750906 5.042155 1.7730576 -0.74128413 -0.6795551 -2.1164649 8.380377 -1.0374348 0.36071557 1.6345307 -0.33165738 -4.1626725 1.9660354 7.9446797 -2.851384 -2.3457627 2.908711 -3.1655445 4.953459 1.8179989 -4.138078 5.227621 1.8080832 -6.3284903 5.5325017 0.50636303 -0.007624939 1.2285289 0.67214906 -0.8248824 2.1011548 -2.053139 -8.401775 -0.58472013 -8.268561 1.9757047 3.670391 0.5006784 0.98068655 -0.26673034 4.120911 8.071242 0.1121158 -5.0606804 -1.1073967 -0.24385321 0.33721656 -1.348376 -4.932403 -7.2059393 0.8252602 -1.1408296 -5.686624 -0.4712683 -0.09045434 -0.853017 3.1553297 0.89895624 -6.507165 0.4761551 3.8293328 3.642365 1.503123 1.8644935 -1.9037583 -0.6063993 6.049509 -4.4176116 -0.6866963 -7.818468 -1.69707 -7.981797 -4.963353 4.0229583 -5.2122684 3.1437695 0.17125073 1.2363437 3.9809542 1.3084943 1.1224093 -5.3879995 2.662998 10.840483 6.8272953 0.9259912 1.2260846 7.295921 1.315708 -1.1426796 -14.037247 0.35028568 -4.73956 4.836772 4.4923997 -3.4260454 -0.9698111 0.37119776 10.109447 4.889991 6.810795 1.4083662 8.734546 -0.39239562 -0.21037742 -9.254445 3.9289966 -1.1018496 3.6063929 4.6542587	Fukanefuromarin D is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-4(Z),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid.
86289626	7.0934057 23.528023 4.7240415 -8.691766 6.50059 -25.905024 -5.240896 15.401665 1.0062091 16.19681 19.850292 -16.48023 0.9588822 9.496757 6.598474 -9.728146 9.5662985 2.7198768 -37.801125 14.910874 -19.51304 -17.610853 -18.157318 -20.098171 -18.381046 10.088671 4.695831 22.487608 -9.105919 -16.31174 0.34507358 -2.6080663 2.1581361 17.861357 24.989538 10.731553 3.0780783 23.587019 0.10306652 5.6962533 -11.600229 -3.67265 -5.988754 -8.700253 -23.301956 0.96927464 6.793357 1.5205437 -3.394649 12.408962 23.695126 2.158584 15.497523 13.880848 19.486544 -8.217416 1.6280487 -0.41988105 -7.9081674 -15.220671 4.387626 -16.768688 10.759349 22.539171 -2.7309217 -0.8268297 6.2084427 1.5853224 7.6456347 -0.35914293 2.1482925 6.374093 -22.201965 10.376596 -0.7168155 4.2494645 -18.558739 13.223824 7.349818 6.8028164 -10.021792 -8.58266 0.36108667 14.0232115 2.96199 -2.366904 11.971685 5.9879932 21.473856 -14.850232 -2.990288 0.4620659 11.986896 2.2019944 -6.860349 -1.3305491 14.083576 -1.7668146 7.6267333 5.8404646 12.299002 9.818122 -14.367745 -1.6969838 -5.104459 0.8912062 1.7892289 0.6552644 9.882292 25.511288 -19.789822 -2.5351784 -17.189327 -5.1002474 13.023068 -1.8893876 -6.2711153 5.4606223 16.016243 17.824116 23.596262 -0.5642535 -24.126493 0.24235602 15.648575 -30.541346 32.4684 21.11516 -5.8160596 25.666588 18.042027 -3.4241638 -19.589552 20.428925 30.561142 -1.8519677 10.262546 0.9353122 32.428345 18.036577 -3.51031 -5.0773807 6.189801 18.669447 31.39399 -29.955584 -9.232102 30.932125 -28.409233 3.5212288 16.004383 -0.90800154 -28.426159 5.7489724 -9.705627 6.8843637 20.14363 25.295761 31.153105 -13.557058 -19.160656 3.7738307 -23.74743 -12.203878 13.425711 -9.778657 30.849615 17.115707 -17.09996 0.79183143 7.3997846 15.255264 11.908689 -4.676977 1.1289637 -5.5383663 30.290998 10.575324 -6.4595947 -6.9158115 1.6504953 -1.0297112 -8.446261 -1.7991313 19.434557 3.1977034 -3.6381629 -5.141138 5.0076756 2.1895494 15.953656 16.946932 3.3201673 -5.7810426 -3.5514712 10.243615 5.151295 -0.9013337 0.5627617 -0.38910812 -8.450233 -9.619701 13.625157 15.817029 4.498978 -0.2587939 2.644381 -5.945783 12.776502 11.556483 2.2422385 6.065988 4.4977913 -1.7927363 2.9866745 10.51281 -6.1208725 5.416032 15.904865 -3.7255173 -5.639324 -4.1122847 -11.091055 10.241007 -24.9428 -7.6633825 -9.934797 0.8990359 -1.2722467 1.1683341 1.7439969 12.841965 -8.013893 -8.0799885 0.2871419 2.5367737 23.0154 -4.9176455 -7.14894 -7.530543 4.2567863 -1.0320162 -0.16746467 -6.3197136 11.635013 0.46735796 0.94430274 -9.33054 -5.850229 5.129343 18.349445 8.295478 4.363052 1.894694 -0.14906679 5.4495406 9.004736 -22.124537 -10.483475 -6.048991 -1.3576245 -11.811505 -6.969236 -4.6817284 7.87924 -3.4192054 11.456173 -0.059467435 13.219756 -7.8458657 -3.3437264 4.1819234 12.644244 -1.4158889 20.217142 12.896092 -4.513766 -12.587761 4.613347 -0.658194 -1.9267215 -3.4711068 -9.375408 1.4177208 16.127827 -5.849949 0.5569932 -8.577981 12.783752 -1.0067072 16.416254 -3.4312785 17.26344 -5.9863667 4.921236 -18.016193 -0.13771465 8.814201 7.265091 8.426896	(9Z,12Z)-pentadecadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-pentadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-pentadecadienoyl-CoA(4-).
5460305	7.2899284 11.437847 1.7708223 -4.3701057 -10.262373 -20.857582 -2.9682534 -1.1239471 13.269877 13.863756 13.074449 -13.574355 -11.753577 19.344442 7.659623 -4.0662003 19.959953 -8.6947975 -26.248745 14.051325 -11.437165 -27.91466 -19.08507 -2.6508589 -17.900229 7.4266562 1.291966 23.082827 0.5949929 -14.28721 1.7606728 -0.6114292 -0.57019305 15.821584 27.35679 0.20082638 -4.285669 12.90159 -4.2429786 3.6949654 -17.779339 9.191708 19.61258 -5.3768983 -4.9591656 -0.04293979 -0.037466228 2.0985966 -6.782624 18.182941 16.242414 -11.550427 12.505028 3.6273265 14.747159 14.79328 -2.8186924 15.512677 -6.0392165 -0.2092123 14.066747 -13.64664 -6.7009425 20.041306 -11.218418 -4.354081 8.235685 9.401707 2.8111608 -12.402471 -6.0468297 4.270627 -19.911913 -1.9137526 4.890515 -12.128198 -13.682217 22.13023 4.899542 10.044979 -11.0088825 -12.207645 -5.3365154 12.240517 7.8500824 -8.405162 7.2223525 -2.2593684 16.643177 -5.419155 5.2397566 -2.2281325 -8.336063 6.285428 -5.0085034 4.961791 6.7566185 6.8383923 -9.44145 -9.578674 8.663892 -18.366226 -17.284458 1.5562994 12.91067 11.020029 -9.908475 -16.39954 -4.580617 14.556481 -17.195444 11.871355 6.211648 -3.207723 22.104168 -12.819007 -1.418976 -1.4423772 16.176281 16.588343 13.018711 5.567298 -13.117183 -8.801522 17.136124 -29.61264 24.490417 10.093544 -12.684068 14.806296 1.6308823 3.4605494 -21.918669 12.704243 27.719961 12.862236 10.555443 1.2679664 25.625204 19.914724 -12.411329 -1.80072 3.9560485 10.459854 18.319056 -15.820046 -14.446352 16.592737 -10.195792 -0.7487671 -1.8567561 0.45032215 -15.196438 2.3661106 8.734686 2.9028795 19.400492 10.862299 21.786139 -9.444314 -19.742987 6.2729893 -11.948475 -4.4306865 -11.808535 -4.6010857 34.279716 9.044808 -19.381292 -5.6879187 9.158081 15.849482 5.196946 0.6419546 -4.558937 -4.2483544 5.457829 17.54473 -2.4945362 2.224258 -12.415095 8.2117195 -20.759892 -1.3832285 6.039074 -4.5674534 -9.51308 -0.8125528 5.168843 1.4922386 17.23377 11.933001 8.487605 -2.618183 4.141225 5.0822935 14.047813 -1.6910247 2.5897543 3.4841058 0.6258489 3.1075463 10.362885 24.114847 7.150773 6.5301876 10.0862255 0.88443375 5.613009 14.664889 1.1555947 -3.1006706 -14.915233 -11.696818 4.1489716 5.2988787 -2.8043764 -5.6426473 4.3349943 2.7612524 6.636108 -9.962589 -10.009003 5.7484827 -3.9306154 -21.193735 -7.1883802 4.89075 4.5468674 10.585629 -1.380287 7.494598 6.7375393 -6.1541977 2.8353386 6.1748447 13.986164 -3.5151527 -12.079587 -18.941496 -7.6301665 -0.4702303 -11.507559 2.5110414 -3.237058 -4.318353 1.8058188 6.842951 -8.373122 -10.699018 6.7967234 4.2342486 -10.344703 6.383465 5.1139755 19.728455 7.9189 -16.877773 1.401491 1.4294475 -15.089284 -1.7886288 -5.565831 0.93364596 -5.675291 -9.034962 8.115961 3.0006406 15.085894 -5.65493 1.6265378 0.71345794 -0.42899677 19.497517 20.405186 7.6637588 -1.7405639 -1.1940014 -0.656274 -4.163141 -14.395971 -8.145844 -0.32150578 -0.2705845 6.8305044 -13.03789 -19.458872 -2.8495555 20.872343 7.9833164 14.399053 -5.8014016 29.666828 4.3425775 -4.7723103 -27.682669 -0.4482752 -9.370467 10.948016 11.047338	Glycyrrhizinate(3-) is a tricarboxylic acid trianion that is the conjugate base of glycyrrhizinic acid. It is a conjugate base of a glycyrrhizinic acid.
14704021	-1.575291 5.618849 1.1935539 -12.389491 -0.441629 -14.671621 1.968933 7.8046913 -5.490639 2.040372 4.526322 -10.0025015 1.4049089 -7.769775 -3.3911476 -7.5310245 -0.42508432 -0.24101213 -10.3661995 8.657735 -11.929597 -10.672682 -7.0907884 -13.147642 -4.325617 6.5555897 8.875031 3.7438927 -6.356144 -11.863859 -1.8757076 -6.2461634 2.8521392 11.459502 4.193312 7.923754 -1.1043915 10.659686 0.7943544 16.640574 -5.026418 -1.5579616 -3.293955 0.07550903 -15.293209 1.1179788 -1.7797588 5.825174 -6.70352 9.367757 7.9219575 5.1422706 0.8441336 8.1168995 9.56726 -0.8166866 5.194973 3.574347 0.53017765 -3.61028 0.39324844 -5.7052307 11.831672 7.392339 -9.389978 6.908357 6.6508923 3.6763349 1.908532 1.9093745 2.9030733 9.178373 -12.046254 0.8590699 -6.6242847 -1.6634457 -7.4464526 -2.9519522 0.13066985 7.8798785 -12.090458 -9.102945 -5.285827 9.185203 8.4532385 -6.285096 -1.0962543 9.310392 5.8786416 2.1493852 -0.97469056 3.214515 -1.9313406 10.084203 -1.1023033 1.4359846 2.4883053 -4.0300574 -5.722225 3.228452 5.2758503 5.932782 -6.863189 -6.8605156 -1.9717839 -5.569979 -4.5312614 1.0910269 -1.098686 10.035704 -6.8781724 -4.892536 -9.782433 2.8545606 0.29960546 -4.391992 3.9478195 7.6824985 2.597749 9.454316 5.276305 -1.1696914 -7.602767 -1.9592285 4.583495 -9.4185705 14.43668 14.17097 -1.5574832 4.6957645 14.304663 1.6943148 -9.001482 10.660307 10.606161 -3.7922487 -4.297274 -2.1928704 22.161354 -1.0626276 -2.6503353 -3.1603644 5.846248 11.419236 14.764017 -16.648123 -4.2072477 8.8721 -9.916909 2.1028917 3.3254058 -0.80465657 -7.559747 4.3527594 -1.4660738 0.5301931 13.783079 6.981246 12.3295355 -4.085703 -15.786154 -0.053828496 -6.136103 -8.74163 3.5615022 -11.621011 15.825536 5.9325576 -8.201873 0.8415396 -2.5261118 6.13514 4.008972 1.3195348 -1.4880764 -4.407262 20.915924 14.756476 -14.816578 -17.546585 10.723297 -5.548117 -7.3697333 7.6416063 11.149719 6.271043 -4.6239367 0.76084846 5.7399592 8.162489 13.375091 11.374924 2.953852 -7.540752 -6.25941 2.8430696 6.513878 6.5938144 3.5110219 -3.40969 -10.693652 -4.677639 5.643881 9.12265 -3.2455804 -5.9890385 7.596547 5.8267994 6.040079 7.566372 2.7700174 1.6128255 1.0608686 -2.8160787 7.795328 4.676161 -13.884165 -2.4715037 8.503137 0.47671854 0.32942843 9.474405 -8.483438 6.766408 -16.353373 0.6343407 -6.50852 7.604414 -10.655487 7.69618 -0.8592034 2.295516 -14.473943 -6.148559 4.3834543 3.7850902 8.307827 0.030612275 -3.9179053 1.4530458 7.618891 0.42413765 -2.4899752 -2.1910648 4.004268 -7.6374846 -1.9879373 -3.5121982 -8.320482 4.5142617 13.809116 6.424495 -1.1716564 7.1563215 -6.1073904 0.395961 12.836706 -8.23201 3.4410539 -1.6266475 0.8862971 -12.140909 -1.0219688 -1.5435829 2.991355 0.99688506 8.248213 5.8305078 10.86004 -8.540384 -5.2899413 2.4528968 8.915545 7.657329 10.329635 -1.1228764 -4.255071 -0.57790846 -6.2081375 -2.3094165 -8.491637 2.233717 -0.21786883 0.94304144 11.408597 -2.118736 1.2242283 1.6540747 7.1044555 -3.485077 19.07202 -6.483993 9.06478 -4.6986194 -4.8685102 -12.138508 1.5235715 0.3990209 11.966547 6.242711	Phytochelatin 2 is a phytochelatin that is a pentapeptide consisting of 2 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is a phytochelatin and a pentapeptide.
7009551	0.42433134 5.267346 0.49310243 -8.174715 2.139638 -10.84328 -6.12006 4.3557076 -7.1198807 4.908405 7.3421574 -8.9415 0.5838308 -2.7455268 -0.55703 -6.548231 -3.336821 -0.4647889 -7.7463665 2.271671 -8.046052 -3.436143 -5.188454 -6.7572207 -0.74634755 3.4262235 1.7670306 3.8213077 -2.9369636 -6.9826336 -1.3835287 -4.8896947 -0.3621042 3.7591896 2.9127686 1.7362477 -1.3522583 3.644677 1.9213119 6.981367 -5.492993 -3.5826077 -0.5254339 -1.19192 -8.405649 -0.69070196 1.3487632 0.5255348 -5.281912 5.4650154 7.9664946 1.0239701 2.5168471 3.6880488 2.8564794 -1.9562452 2.0620787 -2.6281478 -5.4558926 -0.9197444 1.3141145 -2.1526413 3.887494 2.3380167 -3.520365 6.094995 2.095138 0.6688835 -0.7009026 1.4398232 1.1012332 4.7947474 -7.278823 0.07868293 -4.9814777 -0.09591307 -2.7216735 -0.09668207 0.42108575 8.657376 -4.660757 -4.7877145 -3.346928 4.6538672 1.7778617 -3.57048 3.5278869 3.2259011 3.6758673 3.016181 -0.7018172 -0.6555152 -2.4308882 1.3859701 -2.9582088 0.5839179 -0.66760784 -1.2628847 -5.560808 1.1969526 2.4370992 1.703686 -5.456813 -3.8798368 1.209882 -2.2864487 1.9499581 -3.0102456 0.4981664 3.794621 -4.4417105 -4.077106 -5.2265553 1.8812308 6.736291 -3.3121576 5.881124 1.6233103 3.4753363 5.2952886 5.1878877 -2.2748942 -5.568709 0.050668743 3.503927 -8.074804 7.3331904 10.0543785 2.2794197 -0.07020523 10.815439 -0.008696668 -4.6993446 5.374346 4.106851 -0.6499816 -1.53456 -3.1001048 8.511376 -1.0279372 -1.0782454 -2.638131 3.980223 6.2065444 9.94181 -7.850697 0.6332998 4.936992 -7.23113 1.3002211 5.512628 -0.51065654 -7.3447967 -0.32047772 -0.50161177 0.27703494 6.816208 2.9121413 4.939024 -3.403887 -6.7203965 0.2835134 -2.0668273 -7.06569 5.2955737 -6.5398526 10.560499 3.2120872 -5.0321064 0.05249603 -2.562036 3.5300486 2.7293143 -0.24705201 2.534271 -5.5380526 9.075321 4.1052284 -8.992302 -12.849614 8.354026 0.3473506 -4.8979273 0.10427644 5.104302 1.348851 -5.266356 1.0903232 4.0154467 5.4174724 9.900162 7.181513 -1.2325933 -3.2482522 -8.212727 1.206015 2.348238 3.0255113 2.4126642 -0.9110386 -5.174507 -6.7258425 1.574847 5.030014 -0.61311924 -2.6601403 4.5789194 3.3042572 5.993712 6.0275345 -1.4824576 3.7095728 0.8293846 -1.3850286 3.0708244 2.2284937 -6.554742 0.9416265 3.1034517 -1.000498 1.8899851 -2.606989 -4.8689165 0.94783837 -10.056617 0.9623496 -0.11380403 -3.203502 -6.4544296 4.12057 -2.310169 5.0407715 -5.458663 -2.1371956 3.177945 1.9431367 4.468477 -1.6062229 2.3100958 1.720239 4.1424656 0.7497716 -2.2313154 -1.1136919 0.39727503 -4.91326 -0.19189912 0.7589723 -4.9204254 4.7235193 5.558469 3.574075 0.26768988 5.5132523 -2.081937 3.1947756 5.783362 -7.4668612 2.5708306 -3.5030143 1.6493958 -4.5917087 -1.4976879 -0.087230764 1.6792766 1.0384171 0.8648389 4.7451086 6.5711746 0.8194577 -3.5190196 0.6145737 4.0623493 5.3336325 8.05662 -2.9558249 3.0481386 3.1929996 -2.2202778 -1.2004089 -3.073116 -5.5171294 -4.769522 1.7467415 7.801591 -1.1390527 2.6122608 0.07276041 3.3706684 -2.481423 9.714988 0.89314646 4.094667 -3.7407842 -0.33922294 -6.414618 1.0573453 1.2087051 4.588531 4.4049506	Phe-Arg(1+) is a peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus of Phe-Arg; major species at pH 7.3. It is a conjugate acid of a Phe-Arg.
121596241	9.417082 26.097836 0.17844832 -7.0809665 1.9436761 -32.314884 -7.4747853 13.774823 9.634617 20.882265 18.54698 -19.9743 -3.5341845 21.262672 8.76497 -5.49416 17.33648 -4.573218 -42.646065 20.672348 -26.025396 -27.166485 -27.538454 -15.443735 -24.353 9.260243 5.2204723 30.868668 -6.5932946 -19.344215 0.0676918 2.3609447 3.1836092 21.723236 28.40966 7.4519386 2.1410656 20.877895 -5.4737344 2.34193 -17.921553 3.4866114 4.3318405 -9.467904 -20.239271 -4.1269093 10.624175 -1.1464108 -3.9950001 15.68655 24.347954 -5.143418 17.425337 8.748502 21.703741 1.169297 2.9579601 4.8248124 -9.87068 -13.333454 10.730662 -17.696228 8.06022 23.320225 -9.896539 -3.6034517 9.086905 8.617296 6.0171356 -0.6998215 -3.0419168 11.819129 -27.461353 8.912621 4.4058895 -3.2032528 -22.396896 17.485998 9.62861 10.905032 -10.074659 -11.875051 -2.3806143 15.923316 3.6760807 -9.77795 18.090609 2.9976723 27.515093 -14.993917 -1.109619 -4.559375 4.6728663 5.232719 -9.704759 5.335753 14.671061 -0.9391109 1.2496636 -0.6010725 10.097147 0.1130829 -21.228624 -2.1956089 6.910105 0.743721 -5.716563 -6.7627993 1.4862318 28.514446 -27.076706 -3.2666526 -5.9570274 -2.9223819 20.589539 -8.6658125 -4.1682615 1.3965807 18.481176 19.391972 19.942728 0.9424047 -29.753756 -3.0588572 18.001938 -30.904446 37.707523 19.328644 -10.48825 28.743044 16.516047 4.6979547 -26.005733 20.30069 36.060886 3.184284 12.965657 3.9424143 33.640713 24.82383 -7.55314 -4.2274175 5.512162 20.74575 28.267775 -24.905594 -13.322784 29.302546 -28.232868 4.198983 14.817133 -3.272774 -31.247375 5.717143 -3.6691263 3.1624596 27.195017 24.053116 28.666016 -15.536647 -20.080019 3.1837113 -29.083967 -13.069381 -3.0203633 -13.646316 38.97947 12.603643 -21.89979 -6.261751 5.9813213 15.225443 14.297125 -4.1241317 -0.42421862 -10.3908 24.5708 18.512964 -4.0999494 0.13526416 -0.6135157 3.2190125 -14.635903 -2.8407674 19.333553 1.9688045 -3.5547988 -4.2606416 5.588152 1.4410615 22.81097 16.789614 9.536026 -10.952234 -3.2460134 10.12213 9.644775 -2.8455663 -1.1928731 1.1050668 -3.8901093 -11.501784 18.502047 22.588709 8.092486 9.520372 5.4919434 -5.375031 14.344209 18.489874 5.940277 4.5342865 -5.7189455 -0.978116 2.0252407 15.73449 -4.5795093 6.1978335 11.136035 -1.83645 0.468324 -17.017141 -10.965039 9.785784 -15.01583 -18.472103 -9.0360365 3.4073498 2.561757 1.1312553 2.1970282 12.258035 -2.4909024 -5.9537435 0.70876646 4.8626776 21.891298 -3.3570352 -3.6645856 -13.686748 -0.4995476 -0.98433775 -6.9507394 -1.853172 7.5272217 -3.7849522 0.7172454 -5.1336126 -4.79533 -7.879683 17.571888 9.678183 1.1115685 3.900753 -2.4304457 15.541429 9.143157 -22.78769 -4.5102415 1.6958382 -9.750382 -7.8802795 -8.092448 0.39704257 1.4358764 -7.6033506 11.049486 1.0133781 12.27076 -7.944286 -1.0138254 5.0925775 9.136181 3.5774055 30.916954 4.9325175 -4.123817 -14.660695 -1.9207312 -3.8949041 -6.0996656 -9.769678 -6.0798326 2.4761357 13.705885 -18.609041 -11.136351 -8.258323 17.688734 -2.501321 14.240163 -6.6241508 27.958767 -5.6179776 -2.0087416 -28.018145 0.16133444 5.5608697 8.647241 11.17637	7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7alpha,12alpha-3-oxochol-4-en-24-oic acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4-).
5282742	2.2172532 2.507362 0.96568054 -4.783999 0.5665468 -3.619658 -2.522325 3.4803195 -4.6876082 3.0611777 5.372047 -5.8762093 2.2481349 -1.8577939 -0.5499377 -2.636011 0.3109932 3.6701863 -6.798259 0.15291017 -2.8969028 -2.6942968 0.87289786 -9.762769 -2.2082064 4.8048472 1.0874127 7.335436 -4.3281364 -4.24777 0.21628764 -3.0823553 -0.5082357 4.4829917 5.7884693 4.8097486 -2.5483992 8.94212 -0.87548953 5.1766167 -1.1053561 -5.5641556 -0.5316012 -1.5487078 -6.274076 0.77201515 -1.640224 1.4478247 -0.6277102 3.6933763 4.767707 2.8588903 3.3034453 4.053412 2.3285074 -4.5685544 0.26434013 -0.022415787 1.0129036 -2.5487814 -0.76983416 -6.7401667 0.42615792 8.8184595 3.3923483 0.75743794 -0.3320104 -0.3771281 2.966487 -2.803857 1.1319835 -1.3921844 -3.793183 3.1153157 -1.568662 0.16346222 -1.8228424 4.6820803 1.9969466 1.5378695 -4.592553 -1.2556044 0.404812 5.9445367 1.3212347 -0.89075494 -0.28834277 1.0743183 7.7005286 -4.1681833 1.8444443 4.017686 4.5784726 -0.42311516 0.11947411 -1.0224334 0.5266447 -0.86236167 2.6294208 4.7185454 3.60986 2.3143456 -3.720492 -0.53187317 -5.463145 4.290068 0.78273845 0.9494283 2.650446 5.7113237 -2.7562716 3.5052946 -6.4812765 -2.7132232 1.012761 -0.919588 -1.868361 4.4457297 4.4332914 7.1211634 8.166616 1.9319234 -2.274903 -0.8952665 3.1350853 -10.102627 5.023726 7.5374327 -0.61146 4.3876243 6.9107146 -5.3629265 -3.8811555 2.9458473 4.828216 -1.6760418 3.2966743 1.2878556 9.550025 0.8544589 -3.7749949 1.2109048 0.23441322 3.1071544 7.078448 -11.267049 -4.479376 7.274189 -5.1123323 0.5859182 0.7602334 -0.7002713 -4.7697 2.273003 -2.5108423 2.1254783 3.1233292 6.521039 10.043462 -1.1917701 -7.2027607 2.2214398 -2.708376 -4.771045 5.2760735 0.6283261 3.9906054 7.549121 -3.2989645 4.2603717 2.4198275 6.767744 -0.8500208 1.569624 -1.9259495 0.14624012 9.17912 3.1645837 -7.8593183 -7.757895 1.228176 0.075876296 -4.1474795 0.65039396 5.194981 3.0548 -2.6223273 -0.07928792 2.888553 5.49445 1.9875579 8.3889475 -1.0633955 -0.47557634 0.3675718 2.1291013 2.6114175 3.6504118 4.1470265 1.3965008 -4.0474553 0.035624087 2.0833833 2.2415204 0.4342097 -5.347223 1.3470597 -1.0415893 0.84311515 -0.37392682 -3.299368 0.38397697 4.5026736 -6.642145 2.0413728 -1.6345735 -4.0736766 -2.6857421 5.4992533 -2.662128 -2.3718758 5.316246 -4.7472954 3.7008872 -11.676025 2.698976 -4.166735 0.5250628 -3.7837975 5.0279326 0.51546115 1.7932804 -3.3373375 -2.8726346 0.0048291087 -0.31905398 6.821002 -0.69537896 -4.2170334 -0.3349983 -1.5905257 -2.071387 1.8541131 -1.134105 1.5440185 2.5432096 1.2805997 -1.3872938 -3.4272466 5.3338656 4.608321 -0.4744416 -1.3352002 1.7891319 1.0091565 -2.6894085 5.1066623 -4.6854844 -4.602145 -3.699107 1.1005324 -3.991547 -1.6651016 -3.296975 2.5605152 0.7400567 2.5568817 -4.563725 4.9885597 -2.2053332 -3.5354927 -3.078267 1.1549891 2.5214934 -0.97249895 7.493422 -2.8890367 -1.8585973 4.4769673 -3.1846938 -4.9576817 1.0411236 -1.6874086 -1.3612633 4.6122284 3.3332386 1.4882368 -1.1571665 4.072415 4.7365723 5.33418 1.0663167 3.2024934 -0.41734332 1.9293884 -4.2893715 3.615849 -0.17841217 3.0316253 3.7748134	Trans-2-pentadecenoic acid is a pentadecenoic acid in which the olefinic double bond is at position 2 and has E configuration. It is a pentadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
70678670	-1.440137 10.0166855 6.6668134 -6.781482 1.4320457 -26.225113 0.4092691 4.4152493 7.898865 8.392788 5.4838185 -10.036768 -10.118001 1.8762228 3.238246 -5.696453 1.4858617 -7.223108 -27.074697 13.797365 -16.42057 -21.231144 -17.07504 -12.105459 -10.339196 9.721561 7.325697 8.20612 -0.20119517 -9.893653 1.6676426 -8.527696 1.8280543 14.586785 22.336235 1.4065768 -5.7263427 15.351878 1.6583172 5.9452596 -15.375531 -4.455464 -3.0552378 1.9260843 -8.578069 2.2705183 0.047304735 8.748867 -5.6048555 26.937588 15.454536 -3.8466713 14.915029 4.1575627 19.851995 -2.1296568 -1.5382607 9.737771 -6.4524865 -1.8799288 5.081795 -9.451539 4.010217 9.430842 -8.689417 1.0118053 6.0756907 3.7672188 0.64059377 -8.062015 0.3840914 8.622441 -14.286611 4.116397 -3.5884006 -6.7814765 -21.78315 10.757642 -0.061470866 7.968763 -15.933865 -12.562772 -5.566013 6.7966495 7.9563837 -7.538536 12.089144 6.9625716 10.658512 -0.6002362 0.59768593 2.935836 -1.8777655 5.3190575 -6.793848 -3.678026 7.6696835 1.743028 -2.0427024 -5.4023213 12.299232 1.8882774 -17.875654 -3.9954119 11.504018 2.0109282 -2.5307932 -1.2201707 0.8576971 8.848753 -12.482559 2.2317052 1.3446862 2.3308725 20.62151 -12.093295 -2.1112475 5.849885 15.124347 10.912908 16.326485 2.7432342 -17.941053 -5.379257 8.182883 -25.674448 23.2661 14.173347 -13.673772 8.502808 7.889793 5.0764027 -15.9983 19.196123 24.76261 3.751562 7.0867987 -6.066213 23.719168 12.411062 -8.351909 -2.1189308 7.4727664 12.024353 26.750774 -11.062557 -4.953545 20.977571 -16.305994 3.8205142 10.718236 7.854125 -14.587751 1.65542 0.747103 5.720233 26.806898 12.816053 22.872822 -5.0232286 -25.72222 2.2532585 -10.326671 -4.392075 8.6599045 -9.68058 32.410713 9.588239 -18.903555 3.220938 6.4280553 15.649407 7.825635 -4.4400926 -1.7733098 -1.8920277 18.912237 16.832617 -6.6590996 -11.88171 -5.265835 3.8121953 -12.574801 2.4455853 4.3144164 -5.0235972 0.9935274 -9.071127 8.418225 4.910275 10.701802 14.9175415 0.15979686 5.4042473 -6.3615384 9.375485 1.5807571 3.610807 4.496966 3.7830734 -4.303813 -1.959535 8.773695 16.845999 5.2059083 -2.9775746 0.38946033 3.579202 1.9943829 13.0265665 2.6203666 -3.3902166 -7.8467336 -6.0107884 -4.918821 9.371554 -7.3425922 -1.2051963 6.924884 -7.50522 -1.3715738 3.0773685 -1.3881009 11.966299 -10.823281 -11.719033 -13.906229 3.8059852 -1.606006 10.423067 -2.0303457 4.4825535 -1.8450469 0.7685568 2.7554145 0.33245686 15.905046 -1.3332161 -11.63019 -2.9017668 0.6375318 -1.0139096 -1.4909081 -4.549626 10.641338 -1.290537 -2.9527853 -6.122122 -8.554513 0.61619353 9.710295 4.2074566 -5.8857956 11.302633 5.7248487 8.92174 4.74333 -24.20867 -2.2087328 4.835929 -5.025519 -8.777421 2.8753905 -4.1925993 4.3599625 -2.4268057 10.261974 7.5837445 18.53195 -2.674726 -1.5826111 1.5798137 3.2333887 2.2248588 22.165712 11.063029 -0.41615978 -9.218389 4.0455103 3.8907833 -0.94805825 -4.361126 -1.5436196 0.5767323 16.844784 -10.909187 -8.389365 -3.3029969 16.244137 3.5500417 11.909157 -7.3997054 20.946712 -4.6241665 2.3857226 -22.224659 -1.3835682 -5.2238894 13.540027 5.440566	Gamma-L-glutamylbutirosin B(3+) is a primary ammonium ion obtained by protonation of the four amino groups and deprotonation of the carboxy group of gamma-L-glutamylbutirosin B; major species at pH 7.3. It derives from a neamine(4+). It is a conjugate acid of a gamma-L-glutamylbutirosin B.
76958644	-3.248407 7.623665 -5.819391 0.65705484 -7.379734 -18.714743 -10.793149 -3.2157989 7.813756 14.293817 2.2716842 -5.9097466 -10.059702 23.7109 7.655261 1.3841412 14.382334 -4.7106075 -32.62124 12.31386 -14.172225 -28.719028 -16.090612 -1.3492187 -11.746772 6.162275 -2.6146996 18.114492 1.9346994 -14.977101 5.416531 -6.2008467 -2.0262501 13.293168 27.220774 -1.0706425 -5.0801187 13.589116 -9.648645 -1.5202409 -11.233312 10.739694 11.771556 -7.409329 -3.2979586 -15.434785 1.3974429 2.4693677 1.5671271 21.930964 15.684969 -7.335948 17.5225 -3.3548272 11.20802 7.9494786 -5.6928453 9.199474 -6.136398 1.0616672 9.926531 -9.056314 -1.5550339 20.720873 -8.1484 -2.3677838 8.057348 16.094866 3.1433196 -10.02874 -7.9024897 8.312136 -18.820358 0.05061023 6.7951646 -9.389664 -11.580139 19.127514 3.2595077 11.870954 -13.050065 -1.7077408 5.343962 11.939504 7.148999 -12.749419 14.119221 -10.773587 20.936552 -9.460332 -2.354342 1.7863247 -1.3897278 2.766748 -8.114937 7.1499705 0.6171769 8.374798 0.33658546 -8.978342 7.052676 -13.491349 -17.356293 0.52804214 18.49311 6.936514 -0.8190546 -9.731547 -7.9794245 7.523849 -11.303439 -0.8340612 -0.76458764 -5.8139157 20.159588 -14.898591 1.7548741 5.356304 16.11441 9.218652 5.976352 4.32906 -11.72321 -2.4958787 16.217134 -28.812828 29.177425 7.9984126 -14.210164 16.983723 11.1673355 8.815356 -22.742401 16.620174 32.46211 5.228103 8.710938 4.6575103 16.393787 21.582623 -4.2343087 -2.7326424 -4.6186595 7.117965 13.6754 -5.420136 -9.118034 15.718864 -19.431477 -0.40096232 3.1195662 -1.2499294 -25.676212 9.917266 0.39030746 -5.768878 22.444836 7.8835673 17.286615 -16.138212 -18.026371 4.6287093 -10.709824 -5.426815 1.7028689 -3.4584658 28.463484 13.232637 -18.65315 -4.9472947 6.7135544 18.650257 5.3565297 4.2386436 -8.559225 -7.2025123 4.036771 15.029298 -2.4801044 3.0000815 -9.238177 5.0521426 -15.739672 -3.01263 6.222289 -11.513494 -7.9583244 3.307507 5.657258 1.7120525 12.527689 8.623632 3.4812078 2.412068 6.456013 0.46815163 9.885277 0.60327846 3.4700942 9.41132 5.155172 -6.2834406 7.5534353 21.484201 4.7396097 5.2821183 2.530332 -5.680638 3.2236724 6.5317016 5.9438453 -1.2987272 -0.6991751 -9.362356 -1.6975145 8.837594 1.2648964 0.48879004 -3.325087 -10.371356 2.2329264 -13.236852 -2.1274984 5.9146523 -8.547363 -14.386254 -12.872292 0.51214284 1.0538343 2.9465344 3.7351224 2.2300527 9.787006 -2.3937888 -2.1538558 -1.1444509 10.883051 -0.61957663 -10.966501 -14.89741 -10.24137 -5.6765013 -10.261573 2.269752 3.0589235 -3.202119 2.7549603 -2.3186512 -8.006275 -18.329664 14.099471 5.0434637 -7.490838 14.938673 7.9380784 10.976773 12.061299 -14.3488 -5.248315 4.7466817 -18.080069 1.1199502 -12.89588 -2.922693 -10.407416 -3.2307098 6.765637 -5.6420827 11.935801 4.0803804 1.81496 -8.607337 -3.7300963 1.4069635 15.002889 1.4010087 -0.083239645 -2.0838585 -0.05869837 -1.827544 -16.822428 -5.6891627 -0.16279018 13.477623 6.6086206 -13.642666 -17.19561 -3.898707 16.86407 8.665091 -1.2248328 -9.281806 27.966581 -3.964825 -5.905046 -26.04384 3.6415634 -10.373647 -2.5631807 13.541511	Oligomycin C is an oligomycin with formula C45H74O10 that is oligomycin A in which the hydroxy group that is alpha- to a macrolide keto group has been replaced by a hydrogen. It is an inhibitor of the mitochondrial F1F0 ATP synthase. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is an oligomycin, a tetrol and a diketone.
6993110	0.53765005 1.4208429 1.2512352 -4.5625534 -2.428053 -4.5982265 -0.4735573 1.1042982 -2.3211308 0.8588532 3.4562018 -3.695598 0.440747 -2.068533 -1.6832885 -2.7538884 -1.9606078 -0.74812174 -3.1365323 1.818427 -6.1147547 -3.6880808 -2.6481717 -4.427028 -2.0622878 2.343136 2.9428208 2.6530528 -0.9252918 -3.7837925 -0.26614654 -4.1546946 -0.8891642 4.1042786 3.1250718 2.6067715 0.085832134 2.8966877 -0.3822216 5.565894 -2.192121 -2.3723385 -1.1562355 -0.8676902 -3.7895222 0.75123405 1.322971 0.51342297 -1.321239 2.7459242 5.0310416 0.9117577 1.4348124 2.6367342 2.4357681 -0.20614207 3.9786096 -0.02951686 -1.3122833 -1.3357195 0.07745686 -2.304306 2.5630414 2.6009467 -2.1089187 1.1528994 3.0287006 1.0168557 0.7020286 -0.7117474 0.25558603 4.075316 -4.364724 -1.6086402 -2.6888943 -0.5381965 -3.2128046 -0.6601038 0.107192166 4.0754986 -2.589541 -2.6490638 -1.9003655 3.2705874 2.292261 -3.1126392 -0.116587356 2.9652236 1.7306726 1.1241888 -1.4190749 0.11599083 -0.9025434 1.9186091 -2.0056036 2.7713318 0.44981965 0.71432304 -1.9588429 0.083480015 1.9131655 -0.15183616 -1.6964236 -1.6093638 -0.8569392 -2.068194 -2.165323 -1.0564761 -0.8978587 2.3171835 -2.4073708 -3.4790816 -3.4267056 0.9496044 2.1061287 -0.64367145 1.5251058 1.5891917 1.1665647 2.1350782 3.166318 -1.0357823 -2.1206675 -0.38044566 0.62783194 -4.051427 4.641595 4.4302077 -0.10333161 0.47085133 4.7286468 -0.60872453 -3.307803 1.4592428 1.8512121 -0.31908843 -0.34016973 -0.42773873 6.696446 -0.6521357 -1.3664496 -1.871246 0.5484065 3.667951 3.4770298 -4.9744596 0.42321754 2.0812035 -1.3782988 -0.24320433 -0.087987624 0.054231633 -3.9828608 0.5886522 1.0715128 -0.9806359 2.953522 1.91591 2.1245463 -1.2062975 -3.9213183 0.98239493 -0.6812344 -3.9532444 0.5586647 -3.9048579 3.2659886 1.7600198 -3.1601887 1.3096149 -2.01048 3.223769 0.83599174 0.697569 -0.07784405 -2.0489345 4.123026 4.1542497 -3.180783 -6.307154 3.8886423 0.21554181 -1.7191672 1.9156625 2.0157585 0.15364245 -2.16836 1.8607422 1.8143977 3.921785 3.4088092 4.6746726 0.38031393 -2.0596972 -2.1442726 -0.21252592 1.9081322 1.9633905 1.130723 -0.5620063 -2.8322072 0.46834043 1.393992 3.1883898 -1.3886172 -0.75544477 2.6284733 1.5897849 2.136416 1.9039167 0.70247394 -1.1178997 -0.77670443 -0.17482632 1.0069075 1.1816851 -3.289604 -0.37718594 1.4000183 0.9976003 0.48601833 1.6419374 -1.7398672 1.075261 -4.014394 -0.0682255 -0.5156746 1.3405012 -4.146562 2.6962883 -0.48044336 2.5512786 -3.9236403 -2.0874414 3.8385077 -0.3117163 2.2466552 -0.8876142 0.35026947 1.0033406 1.9999857 1.7629439 -0.1195325 -0.8801415 1.3696885 -1.8825389 -1.7675314 1.1594973 -3.2228737 0.7036342 4.4610705 1.4863479 -0.21473017 2.2030342 -1.4078876 0.11644687 2.927499 -1.6438754 1.8337425 0.021876246 1.5417055 -2.2867844 -0.12339005 0.0801237 0.43942356 2.1154943 1.7660443 1.4755015 3.993624 -1.7490819 -1.0850558 -0.18756153 2.0438018 2.7758539 4.261037 -2.011323 1.2379614 0.6041999 -2.60328 -1.4333642 -2.596065 0.7320537 -1.7876464 0.8627939 4.138267 0.30638972 -0.92801505 1.0846679 2.125637 -1.4291742 6.6710353 0.4165189 3.0248287 -3.7338612 -2.0117867 -4.8449216 -1.5553143 0.45484218 3.130787 1.4852037	Val-Gly zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Val-Gly. It has a role as a metabolite. It is a tautomer of a Val-Gly.
10910100	-0.41106224 1.2366554 0.2506321 -2.590617 -1.7883706 -4.36978 -0.60946214 -0.9328142 -1.2436035 1.636883 2.829736 -2.7912204 1.3872262 0.45675105 0.3907448 -1.3531828 0.22488853 -0.93274057 -3.9389403 2.694557 -1.5708969 -2.5328178 -1.5280344 -3.5438445 -1.5828805 -0.3611259 1.3153772 4.7666216 -1.6583375 -2.6495328 -0.3771759 -2.2103283 -1.075297 4.174593 2.4893858 2.1463225 -2.3408911 2.6837583 1.2034394 2.322664 0.57945025 0.8324844 0.56474024 -0.09101713 -2.569689 -1.9999776 0.7106722 -0.040515233 0.23482656 3.5261388 3.5556455 -0.7704144 1.1048423 2.2997844 2.1698883 -0.39494145 1.163269 -0.6552978 -0.4061512 -1.562949 -1.6167129 -3.2358458 0.47548398 4.9816756 -2.8979523 1.1852314 1.4885427 1.065848 0.036567986 1.4835844 0.51157427 2.561856 -3.0859337 -0.14765783 -1.3284636 -0.9394351 -4.1227994 1.3475953 -0.36169416 2.5453167 -3.083969 0.02347572 -1.1527412 2.8156657 2.2892551 -2.3398602 -1.490486 -0.62754166 2.8990202 -0.25684676 -1.53571 1.4915608 0.33488917 3.0042489 -0.8652248 0.757944 1.1265161 0.20726994 -0.4320796 -0.71919733 0.6558986 -0.37118426 -1.0575176 -1.0890623 -1.4842323 0.102347516 -1.3743681 -2.1479735 -1.0863335 3.0763588 -1.1409867 -2.3562784 -3.874904 0.5054732 -0.64152205 -0.6334142 0.4369846 1.706565 0.90119696 1.8443668 0.81859905 0.85396093 0.018663257 -0.45418638 1.0864581 -3.5377727 5.794448 1.9073639 -0.39903462 1.1245961 4.058454 0.08744095 -3.822505 3.9624016 1.5411619 0.048921853 -0.8431799 2.0024323 4.8213816 2.6631157 -1.5266527 -0.064855404 -1.8582993 1.945333 4.2650924 -4.9622383 -1.4602603 1.9291316 -1.7479042 0.86350334 -0.49737716 -0.27002984 -3.6151223 2.2593563 0.46395496 -0.9972895 0.50470424 2.1806378 3.489335 -2.7093227 -4.8895707 0.9155152 -0.23620291 -3.4809313 -0.06534607 -2.082086 4.0467954 4.267218 -4.4136004 0.48765236 0.06730087 3.638474 -0.063164815 2.3554125 -0.5064943 -1.8506608 4.714573 4.4228206 -2.7810822 -4.0432687 2.20718 0.0060156137 -2.3334913 1.288549 1.3332614 1.1092916 -4.3503246 1.0949607 1.2499692 2.4213333 2.0212681 3.1400433 1.3222908 -2.6471956 -0.7930371 -0.9973975 2.4376836 0.7403866 1.5477227 0.3035225 -2.1689742 -0.97231174 1.145654 3.534373 -1.4948988 -0.34064376 2.1660264 0.7122773 2.2893443 1.6507254 -0.4831742 -1.0477695 -0.037426285 -1.5691786 1.1708771 2.2295506 -2.4408128 0.066295676 1.8499712 1.0952804 -0.04612454 2.4557362 -1.9893295 1.754395 -4.981603 1.1270019 -0.6056087 2.08212 -2.2262917 1.9811785 2.529448 2.9852588 -2.6339264 -2.769483 1.8643097 1.5125881 1.3530903 -0.8873607 -1.5864327 -1.1072438 0.5862533 2.2365425 0.6272731 -1.4663959 -0.6596207 -1.6048858 0.5804057 -1.2837104 -3.0891235 -0.61467046 1.9459871 0.6010618 -0.29731044 -0.72606677 -0.14866829 0.3248 1.2568333 -0.9900545 -0.03209226 0.31363666 0.43158478 -2.3443825 -1.9302485 -0.6256621 1.2279286 1.6033081 1.7147628 1.0120332 2.5076997 -1.2416923 -0.39337826 -2.3524084 2.6035554 3.7270772 2.2353153 -0.95206684 0.43122262 0.034888215 0.64153934 -1.5901272 -4.1975045 1.2182271 -1.2413754 1.9463067 2.6844206 0.7934948 1.059837 -0.017867953 2.1065724 -0.017508343 5.085788 0.99930644 2.6213171 -2.729395 -0.8330122 -4.5374207 0.17265424 -0.40137953 1.3124905 1.6142466	Methyl beta-(acetylthio)isobutyrate is a methyl ester derived from beta-(acetylthio)isobutyric acid. It is a methyl ester and a thioacetate ester. It derives from an isobutyric acid.
71581220	11.414289 25.042154 8.09407 -12.852782 5.8823586 -26.644556 -9.432594 17.430346 -3.6248286 19.446705 27.416859 -18.547686 2.4538019 7.6347923 6.6749744 -13.910749 8.540927 5.9147367 -39.231033 12.03191 -21.44342 -18.214294 -16.866201 -24.96482 -20.485731 13.474136 5.3729925 26.623 -12.871441 -19.5887 -0.8586303 -7.647313 -1.0235467 18.621912 29.973694 14.4840975 2.6190438 28.232586 -1.0403547 10.585671 -11.465553 -11.068945 -5.401689 -9.42048 -24.756123 3.8994153 7.467803 1.439339 -6.554942 10.886209 29.577593 4.276497 20.6352 15.783965 20.656658 -12.196469 1.852177 -1.8991009 -8.275318 -15.448127 5.7939844 -20.984114 7.3410454 24.45931 1.9425097 0.22952148 8.373906 0.50905615 9.561612 -7.3712273 3.686468 4.0743885 -22.378141 9.509945 -3.031154 5.7054634 -19.747358 14.757275 9.877374 7.2682834 -12.466099 -9.894418 1.2843524 17.194702 4.260108 -2.5827684 11.911239 8.426158 25.54649 -16.544302 -1.5585495 3.624994 14.414947 -0.4996781 -9.557032 -1.0632006 14.360572 -0.8226281 8.695461 8.892235 13.585918 10.888023 -15.087292 -1.826827 -11.32066 3.126902 1.4722359 -1.1072171 13.097839 28.461214 -22.515991 -1.6386743 -21.760958 -6.608768 14.164403 2.3729722 -9.602948 6.4166636 20.390505 21.499702 32.878967 -1.8716682 -21.868185 0.25141925 19.795357 -40.765137 35.293198 27.790089 -5.3385878 30.019598 22.64079 -8.817823 -20.142315 20.05499 30.960436 -2.4977076 12.204641 0.01593965 35.93893 17.874634 -4.172917 -5.5595264 6.9660645 20.14549 34.349762 -36.14149 -8.2117405 35.584427 -29.417673 1.6984543 14.116279 -0.14350307 -30.524265 3.5526457 -8.72506 6.8869896 17.462944 28.23241 35.452415 -12.653521 -22.860239 8.106312 -21.860846 -15.879722 18.707504 -9.892474 27.19887 21.685345 -21.15345 5.347015 8.012817 18.78314 9.37146 -4.0722103 1.0446675 -4.8864565 33.993076 11.730431 -7.222632 -12.266615 1.9305297 2.5223465 -10.302643 -3.2724876 18.604061 3.2019682 -6.0151525 -4.4835806 8.188287 7.063647 15.017634 23.49164 1.6605971 -4.330084 -5.3923235 9.321832 7.042201 1.4521329 3.1323295 1.1901295 -10.504163 -9.303702 13.271657 16.763748 6.163957 -2.2633839 3.3525631 -6.883343 15.015597 10.464535 -2.5919967 4.9332333 7.3769073 -6.540573 2.2225184 6.4702945 -4.0909996 0.9876163 19.26741 -4.74488 -6.5023885 1.1972587 -14.690818 10.252447 -32.6348 -5.498652 -11.246195 -2.849826 -4.0802197 3.923759 2.3679101 14.264071 -7.2034082 -11.636081 4.0404606 2.118233 28.57218 -7.1617017 -8.547412 -8.744809 5.023873 -2.270811 1.0720983 -9.393797 12.525278 4.4039016 2.3396401 -6.084668 -7.215361 11.698244 21.48218 7.989935 4.913128 1.7911698 1.6290828 2.8306777 13.655498 -22.637024 -13.805623 -10.112289 3.3469045 -12.42722 -6.020621 -7.6739607 10.254883 -2.4882147 10.724431 -1.5094919 18.215494 -8.488753 -5.831652 3.653543 13.889132 1.713334 19.03301 17.787575 -1.9616615 -12.219961 9.142579 -1.7672482 -4.0947394 -2.209711 -13.258577 1.2443855 20.836878 -0.1937823 1.2355789 -12.164792 14.111483 3.2531033 21.341553 2.9936519 18.93056 -6.3896723 9.079241 -17.761436 0.6896953 9.962176 6.6663885 9.597302	(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA.
86289782	1.4509263 3.5201356 0.9077584 -4.554675 0.82164943 -7.590273 -1.189235 3.71126 0.7146122 3.3506014 1.7456639 -5.5340667 -2.9122782 1.3128783 0.20012915 -1.4809294 1.9800018 1.1704245 -13.444346 3.3681614 -5.3474507 -8.395294 -3.4059258 -9.730828 -4.7406 5.671114 0.50726026 8.213031 -3.0579066 -4.7327185 0.89681596 -3.0801194 0.9926535 6.629431 9.610541 4.0520024 -4.7734494 12.635526 -2.4316525 4.1054215 -6.2770176 -3.6291387 0.71784544 -0.5001532 -6.7747073 -0.8514799 -1.392069 2.797542 -0.12062353 9.987184 5.8084717 0.010346204 6.475047 2.7917829 6.8119273 -3.283859 -0.34330872 2.2916355 0.001198113 -1.8185325 -0.23686248 -8.2436905 0.71722364 10.627304 1.6974643 -1.1431661 0.5655405 0.9860071 2.3441184 -4.4410276 0.17103645 1.1487974 -6.3338437 5.701006 -0.52801573 -2.4798005 -5.9270825 7.4740753 0.79801404 2.5520375 -8.522914 -4.31978 -0.21524501 5.012317 3.3656204 -2.2917435 3.608252 2.0796645 9.912645 -5.1372423 0.6118712 4.4571605 3.889381 0.009935856 -0.6051471 -1.9082605 2.7375476 -1.0943305 3.4427037 2.516707 6.0124607 1.8178275 -6.5450177 -1.7668229 -1.4242603 5.6847486 -0.8885759 -0.22736812 1.8270237 8.211437 -5.7065334 4.789904 -2.9117494 -1.0626293 5.6934576 -4.273101 -1.1091952 3.9957514 6.295019 7.6597004 8.847199 3.5028303 -8.424225 -2.1253915 3.8585436 -15.441022 9.056879 7.732968 -4.2233467 5.5406365 6.620467 -3.7806556 -7.5342474 7.195419 10.409642 0.44432974 5.125026 1.9625049 12.70003 4.4607015 -6.8527126 1.0673463 0.20628975 4.5522513 12.455161 -10.944729 -7.0274267 12.67128 -9.27975 2.1929154 5.073151 1.4766998 -6.7224417 2.0950787 -4.302974 4.5311375 10.23875 9.717859 14.644214 -2.545361 -12.9649315 1.3113039 -6.5520196 -4.3777165 4.754576 -0.22617665 12.194738 9.388752 -6.6482697 4.14658 5.541711 8.440655 1.1761063 -0.23960772 -2.4254835 -0.8327099 12.918073 7.138599 -8.7137 -7.8747716 -1.228007 0.7108717 -7.174602 1.5074698 5.501092 2.277081 -1.6379025 -2.3660483 3.6587079 5.61934 5.0096936 10.073959 -0.7417691 0.08386578 -0.35415462 3.3795722 1.40397 5.20114 4.73813 2.0421333 -5.0831046 -0.26552752 4.529454 7.3572235 2.6044142 -5.612465 -0.31100646 0.01883688 -0.73132926 2.9782796 -1.0341351 -1.2577231 -0.17072359 -8.104982 0.0016992688 2.0486896 -4.8884177 -1.7390127 5.6921973 -3.8579762 -2.6329353 3.2774248 -3.9989054 5.828084 -12.703685 -1.697365 -6.303603 1.8603172 -2.6495857 4.9400687 0.5915851 1.464247 -2.7591581 -2.243679 -1.3717645 1.131681 11.071805 0.8095517 -6.703509 -1.9771785 -1.7371281 -2.6944387 0.69944906 -0.8089577 4.8164067 1.7688293 2.5270457 -2.9864683 -3.0908895 2.0017009 5.921026 0.11745642 -2.9355752 3.196366 2.4730022 0.7852055 5.1389103 -9.606786 -6.201908 -1.8742743 -2.6057541 -5.3611197 -0.49720868 -2.8646345 3.5191903 -1.8912838 2.6967278 -4.512375 7.122568 -2.5035539 -4.211963 -1.5006906 2.4722145 1.0742389 5.0990343 10.181864 -3.510069 -5.8724732 4.2753997 -1.4499156 -3.7094305 -2.6090791 0.062319413 -2.12927 6.611411 -2.2301595 -1.6726372 -1.8760444 8.336699 3.9589024 5.5671787 -1.9854686 9.839077 -0.5905429 2.659535 -9.861844 3.4074125 -1.9087225 5.3422713 5.52034	Oscr#22 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 13-hydroxytridecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 13-hydroxytridecanoic acid. It is a conjugate acid of an oscr#22(1-).
9547166	3.8285372 9.531613 2.7115042 -7.099511 2.0564423 -8.718127 -3.3186824 7.5651484 -4.2176714 4.398947 8.740022 -8.77971 1.6485481 -2.9520903 -2.316608 -4.919686 0.60934687 6.223629 -13.184709 1.6539679 -7.394305 -5.0429997 -0.90995175 -12.580415 -4.812412 6.1793714 -0.1717665 9.709665 -7.3142543 -7.5481424 0.5461684 -5.204627 -1.87208 7.1495905 9.035463 6.301286 -4.1267214 15.503051 -1.3056426 6.763207 -4.905523 -6.4937296 -2.072618 -6.177234 -13.187997 -0.24340409 -1.185938 3.9800377 -1.2248666 7.098929 10.478128 3.9522066 6.406896 6.9374332 7.64036 -7.531567 1.9745704 -2.3971813 -2.667282 -4.5955095 -1.7737753 -12.688848 3.583241 15.983218 4.7143273 2.0024364 0.5496535 -2.3733976 7.361732 0.13738972 -0.58313 0.949533 -8.914856 7.3980217 -2.4985538 0.56871414 -4.881192 7.9224067 1.6475192 3.3915377 -6.72078 -3.0125964 -0.85923386 6.9545965 1.8644487 -0.35706013 6.4407825 5.5626497 14.777452 -7.7098527 2.2761962 5.921171 6.29467 -0.681753 -0.5763376 -0.21592894 6.636127 -1.9085498 8.261542 6.3294725 7.858838 5.5520244 -7.0619335 -1.8653253 -11.345716 3.431058 2.6120002 -0.6941527 3.2007108 11.995158 -5.652486 2.9772294 -9.46924 -1.2719488 2.503965 0.7977028 -2.7845607 3.4938354 7.3050036 8.50435 13.186178 3.2659035 -10.700942 -1.4339296 5.235467 -16.67549 11.290306 13.823471 2.455478 9.642384 13.031916 -5.1862073 -7.18609 8.05684 11.836098 -1.6994495 6.0760694 4.171329 17.176472 2.7921653 -6.905231 0.50113606 -1.7128229 5.640163 14.876725 -18.52694 -5.0043983 14.322849 -10.428493 3.4678965 5.747937 1.50793 -10.605049 2.2976236 -5.745552 5.2209115 9.927393 14.273879 19.11749 -3.2002861 -13.764409 2.101011 -9.25191 -8.507026 8.102163 -1.4109799 11.584464 9.870705 -8.80719 7.7944646 7.573354 11.772079 -0.25877097 1.22725 -3.7816722 -1.5965137 18.201603 7.1208396 -11.327939 -13.470415 1.3719898 0.96269256 -6.6261854 2.3001707 8.979823 5.081204 -1.162744 1.2865953 5.37322 8.179052 3.3680017 16.377308 -0.24204855 -1.4177334 -0.91349995 1.0533825 4.0529456 7.597244 2.5145822 1.4308558 -10.340425 -2.2337503 5.957591 6.4953537 2.8988817 -5.3284736 1.3414978 1.6692985 1.2232411 5.085879 -4.733367 -1.6176951 4.9286146 -9.3657255 -0.07290916 0.7969768 -7.7884116 -1.1833848 13.556306 -2.5774624 -5.4845314 6.10402 -7.1100664 7.576987 -20.167032 1.2309786 -6.334841 2.3272061 -7.7963014 5.941872 2.348441 4.391469 -7.200403 -6.783548 1.161418 1.4354111 15.265063 -0.95792365 -6.401926 -0.121749125 -0.0983976 -1.3061321 3.9076102 -3.4143214 5.50488 1.4955167 1.78699 -2.7641954 -2.9012916 7.1966166 7.199352 -0.85047007 -2.007995 -0.027601823 2.2839155 -2.0876448 6.396987 -10.119813 -6.5848956 -3.5076327 2.6024795 -7.0038767 0.06855506 -5.455597 8.633711 -1.1997504 0.6227813 -6.8443356 8.054264 -5.5572433 -4.9119844 -2.8507714 4.413492 0.7159983 4.654919 14.534894 -5.5186195 -8.979064 7.6750603 -2.9583879 -3.522137 -2.4208834 -4.9364104 -2.1132703 10.195272 2.8836665 3.607534 -4.4861717 7.0920763 3.9784083 11.011815 1.12534 8.922482 -2.3154423 4.9810624 -9.60996 3.3912442 0.2687564 5.7493773 7.7928405	1,2-dicapryl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as capryl (decanoyl). It is a 1,2-diacyl-sn-glycerol 3-phosphate and a decanoate ester. It is a conjugate acid of a 1,2-dicapryl-sn-glycero-3-phosphate(2-).
72551481	11.4147 30.126535 6.650136 -14.92344 5.6145363 -31.04135 -11.576747 16.76543 -9.460278 23.07669 33.92596 -22.67884 6.487255 10.055511 8.580415 -12.441094 13.353672 10.203941 -48.35956 16.611895 -19.609152 -17.671898 -16.565393 -30.78262 -23.701473 16.474066 6.7717004 34.35299 -14.441591 -20.69931 1.1023036 -7.460149 -1.9472872 20.974403 39.062775 18.4321 2.2184007 33.600044 -0.39743862 10.979802 -8.36503 -15.395814 -8.89799 -9.767101 -30.662397 3.6020803 5.5491314 2.9786897 -6.493717 16.112236 32.42268 8.467967 22.424818 19.21221 21.93372 -15.607983 -0.65716636 1.1582557 -6.321183 -19.282532 3.8958514 -25.988066 8.822348 35.22243 1.9963634 0.6648952 6.8547325 1.606384 12.198882 -11.860951 6.1459203 2.1199214 -25.620796 13.382085 -1.969786 8.664379 -21.210947 22.2696 12.002772 9.532383 -15.068567 -6.9894676 3.7677624 25.594053 5.297993 -3.028867 9.947183 4.8616333 32.542656 -24.134092 -0.106884226 4.1541157 21.009108 -1.6836746 -9.211692 -4.019794 12.661421 -1.4621316 9.712218 12.280912 17.292059 12.272983 -19.401705 -2.1398296 -13.347461 7.850592 2.4207242 2.2878957 15.463944 33.029835 -24.390692 0.6962778 -28.258013 -10.660427 12.846363 -0.2858504 -15.356531 13.8034525 23.580803 27.991924 38.91416 0.31254154 -20.407887 1.2888182 25.62833 -50.532047 41.123814 34.69386 -10.956743 36.106487 27.882715 -13.252654 -23.362469 22.90059 38.20612 -7.0879636 15.262339 0.5621683 42.501797 21.488153 -6.5402975 -4.4087563 10.077478 22.38276 39.835876 -45.3246 -13.929839 42.05398 -35.97051 1.277713 15.4381485 -3.0526476 -36.23299 7.974287 -13.264066 9.265981 18.512722 33.70468 45.208427 -16.234581 -28.189426 9.860466 -24.732088 -17.216242 24.21639 -6.8449497 31.806381 28.573666 -19.386297 6.718174 7.136742 22.483269 10.174011 -1.2997324 0.8395879 -3.0686617 41.645466 11.893609 -14.836987 -12.528337 1.3939649 1.922154 -12.41143 -2.6044648 26.633429 5.7812805 -7.097327 -7.4460077 9.75453 9.618759 17.118864 27.18079 3.6614397 -7.1652327 -0.17157075 16.878996 10.949458 2.8798077 7.7341895 3.1188402 -8.832939 -7.4239507 15.825985 14.408439 8.600578 -7.39416 3.5894077 -11.563455 15.012116 7.379237 -2.8944013 8.501599 13.32191 -12.051823 6.3440275 6.036038 -4.7025514 -1.4264345 21.574797 -8.777857 -9.974173 6.28862 -17.418688 13.045226 -41.714447 -1.4142966 -18.581198 -2.5543907 -5.913193 8.336653 6.097905 15.005081 -9.160051 -12.972052 2.1039386 1.9496847 33.151707 -7.796669 -15.511722 -12.649992 1.2131147 -3.8258173 2.16705 -9.135263 10.941652 7.6000237 -1.1446872 -9.401437 -9.947899 19.265944 26.385666 9.329914 3.5004745 4.1823797 3.9329207 -0.51815134 18.295128 -26.28951 -20.005817 -11.820353 2.6025376 -16.07392 -10.682611 -9.191348 10.359676 -1.9042144 18.954973 -5.0894547 21.766575 -9.994214 -9.437796 1.1609672 11.262311 0.8004962 16.14215 26.96349 -5.717156 -10.800632 14.052312 -6.1479836 -9.072553 2.3920848 -14.388709 3.1445036 22.806917 3.470905 2.4672005 -12.731953 18.886328 7.7179275 19.72745 -1.4896648 20.932354 -5.796601 9.761666 -18.158325 3.654605 9.377631 7.656671 9.802238	(2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA(4-).
12581	-0.7910433 2.0455225 -0.005259933 -0.8732841 1.2551947 -2.0321207 -5.113888 0.8250965 -2.6756468 1.9518377 0.9148967 -1.4912633 1.3445452 1.9650829 0.27328557 -2.1797433 1.876673 1.8784144 -4.4559684 1.4426508 -0.27453414 1.3425332 -0.9481379 -4.073024 -0.14843705 0.19173363 -0.8068287 3.0843654 -1.6724577 -2.832617 -0.93399715 -0.58861345 0.053230617 0.8696735 1.0089171 0.5974818 1.3186911 2.0062418 0.2882568 -0.7953207 -1.4541241 -0.4834028 1.520511 -1.3202837 -3.5438786 -1.8386221 2.8501666 -1.0313383 -1.1739677 -0.04342404 3.7743611 1.250771 0.94739753 1.7907412 -3.3077092 -1.5799351 -0.26275003 -2.5625505 -1.764483 -0.8419957 -1.3662707 -0.93109554 -0.15582556 2.7280369 1.0294579 1.8025018 -1.3582686 -1.1867523 -0.52519786 1.9537913 -0.04628688 2.1805449 -1.9250588 0.6130048 -2.464253 0.07285489 -0.99202734 1.8630632 1.63801 3.8429933 1.1805958 -0.5699755 0.46911988 2.7973356 -2.644952 -1.0568421 2.1362026 -1.4895984 3.5380952 0.066890925 -0.5384336 -3.3721893 -0.3694719 -0.09607188 0.5937109 -0.36028188 -0.4470711 -0.6297883 -2.8745177 1.413009 0.31684202 0.61010027 -1.0647411 -0.7711618 -0.35801765 1.9880793 2.0046737 -1.4709353 0.4667028 1.4494504 -0.35168165 -1.9121366 -3.004735 -2.4640753 2.5444589 -1.5350698 2.0551877 1.3035412 0.22668071 2.8351436 1.2492537 -1.3379263 -1.9831553 -0.03530316 3.8514044 -3.6006684 2.0235465 2.4022877 1.5326021 0.48740637 3.0897622 -1.4233799 -2.2673142 0.47927406 2.6489189 0.44398567 -1.6316131 -2.3786664 0.6097536 1.426326 -1.4403228 1.0212758 2.655828 1.3265151 4.7930717 -3.3947206 -1.9708426 1.5178863 -4.242623 1.3028749 4.236559 -3.6364884 -3.6572163 1.1831709 -0.70568746 0.87067056 -0.25472718 1.2602658 0.8133823 -2.059433 -0.46938455 0.08770884 -0.7648747 -1.02153 2.4868255 -0.9935142 4.5470695 1.7831739 0.2531413 -1.428374 -1.3317299 -0.18504184 3.2861152 -1.641912 2.2073207 -2.873269 3.7521045 -1.4532033 -5.615998 -2.3971393 4.165938 0.30809718 -1.2460427 -1.3936532 2.7964647 1.4985722 -3.5234928 0.9381288 -0.060355887 0.66342986 5.1185656 -0.2983137 -2.070934 -2.1848257 -2.4001267 -0.79181117 0.7154333 1.8176925 2.104231 -0.5290506 0.19420162 -3.8958712 0.85441285 0.38287354 0.31384715 -1.0988116 -0.062312905 -1.1026297 2.7669532 0.31764153 -0.9964915 4.413323 1.348507 -0.2692035 2.7783625 0.9263265 -2.5482445 2.278706 1.2975317 -1.341298 1.5172373 -3.1187153 -2.3407376 -1.7032343 -4.1872473 1.7077154 1.6361939 -1.4006904 -0.22655675 0.07867661 -0.1256391 4.4931192 0.08540684 -0.41836956 -1.2841711 0.46301293 -0.6632767 0.192862 0.27995002 -0.25564876 1.0676665 -3.248501 -0.65162295 -0.37084234 -0.3895833 -1.27791 1.9108688 -1.1125329 -2.9394853 2.3145556 0.7180285 2.905903 3.0710258 -0.37266433 -1.3283378 -0.008155085 2.8118577 -4.0438585 0.2257477 -3.7087185 -0.8779002 -0.86913466 -3.2762382 -0.66496813 -1.0888098 -1.5749028 0.683453 0.9492611 1.4107789 1.062756 0.59990555 -0.9895366 1.2370821 5.6764355 5.5353556 -1.1277192 1.0118245 4.0698905 -0.43721938 -1.054881 -3.4473643 -5.106932 -4.6929507 1.8029766 2.275705 0.25252894 2.317802 -1.2868663 2.2651997 0.08542309 2.1987848 2.2087379 3.347274 -0.5283737 1.5034924 -2.4240837 0.39852622 1.0046558 1.3625964 2.9934666	3-phenylpropionitrile is a nitrile that is propionitrile in which one of the methyl hydrogens has been replaced by a phenyl group. It is a nitrile and a member of benzenes. It derives from an acetonitrile.
21636336	4.1743174 8.777997 -0.888749 -2.244021 -4.469827 -13.152597 -5.9780335 -2.2531166 9.365707 9.950417 7.597182 -7.813378 -7.633373 18.071966 5.725791 2.4347374 15.736184 -5.4738545 -20.980371 12.318169 -7.5219274 -18.018131 -15.187704 0.13850412 -13.9940605 1.4486446 -0.85623646 18.605082 1.6937373 -8.17713 3.9659386 0.68105215 -0.5049355 9.590758 18.80119 -0.24582627 -3.6477032 10.6266575 -6.137654 -1.4701191 -12.292142 6.185376 12.762962 -0.9631612 0.43950173 -4.376627 2.8918588 -1.7348269 -3.0426073 13.114097 9.653349 -8.743681 9.646989 -2.3419285 8.073148 9.223762 -3.543113 11.552536 -4.9987683 -0.53134507 9.340426 -9.794406 -4.8879604 16.342117 -5.756457 -4.390375 4.6566367 7.077274 2.2257276 -6.965096 -7.0169234 1.6984504 -9.557391 3.0804112 6.173438 -7.5903106 -9.361162 18.212688 4.928508 7.616507 -8.445767 -5.0524254 -0.23106363 9.956054 3.932953 -10.248133 8.773241 -5.7852454 17.454395 -6.9029794 2.8893533 -1.5537617 -3.8432803 2.0562987 -6.300559 4.904717 1.645374 2.7261999 -3.4673455 -5.697264 4.8316975 -11.749894 -15.120938 -0.64680815 13.631204 8.241483 -7.3098984 -10.788873 -6.262902 11.011351 -13.141011 5.791457 8.4528055 -0.920271 16.535534 -10.137115 -3.2880096 0.74358153 10.8819275 8.735272 6.173475 5.202528 -9.855188 -3.910326 11.875435 -21.521477 16.487272 6.665997 -11.334946 11.423977 2.1253643 4.412749 -16.064491 9.534309 19.110981 6.6679697 9.348372 1.5541937 13.1441345 14.364024 -8.040441 0.82892334 0.8001466 4.435126 8.091393 -6.092513 -10.204962 11.879472 -9.99787 -0.31789696 0.5725272 1.0368892 -10.935176 3.6510158 4.1204658 1.8189409 14.204482 6.9628854 13.055191 -6.0067053 -14.23167 2.310338 -10.375166 -2.4440532 -9.250814 -3.5229945 23.193756 5.9636145 -12.470201 -5.178976 4.494796 8.460697 5.29859 -0.11499817 -4.282175 -2.5695393 4.0786104 12.747181 -3.0761776 4.678262 -9.193338 7.0457644 -13.707886 -1.483673 4.826654 -2.3954008 -2.830969 -1.8413671 4.1019535 1.0286757 10.298802 7.163424 6.213516 -3.3934138 4.833155 4.7988286 8.756514 -0.9771251 3.1747057 5.796977 4.7101974 1.1117717 7.3930855 13.948541 9.352614 6.813065 2.9383767 -0.302482 2.4080195 11.061168 2.387846 -2.9285505 -9.412679 -9.528904 -0.09553212 5.6908574 1.3869328 -3.7359903 -2.4598563 -0.7174595 5.040114 -8.906137 -3.0485466 2.7126157 0.102479145 -13.486018 -5.9553022 1.6278787 4.5212026 5.4188643 0.23203252 0.336291 8.463236 -0.81081694 0.41228637 5.0879784 5.991643 0.9192425 -7.2395887 -12.202919 -8.314007 -3.121563 -7.2267504 3.4103272 -1.8368921 -2.4920473 0.39322755 3.2132823 -4.9606576 -9.469594 4.608853 1.9128926 -4.139348 5.7381716 2.1671762 11.249078 4.7473707 -9.602123 -0.6022117 3.7635195 -11.600679 -0.69644773 -4.4589276 1.0347216 -5.0600953 -7.312708 3.2229478 -0.79812217 8.591475 -0.59978974 0.42717272 -2.3060665 -4.392174 7.3897753 16.087605 1.9359298 -2.8605826 -3.3753362 -0.44447386 -4.66574 -11.9988165 -7.1382995 -0.35442245 4.6982985 3.7209187 -13.028817 -14.691426 -3.345795 14.347669 4.1944876 2.471456 -5.235644 21.79606 0.6881425 -2.0172625 -18.10126 0.9825159 -6.0942693 3.7300775 9.093002	Strospeside is a cardenolide glycoside in which the parent structure gitoxigenin is glycosylated at the 3beta-hydroxy group by beta-D-digitalose. It derives from a gitoxigenin.
139064	6.051572 4.015014 -1.0503961 -1.807821 -2.2565918 1.8651129 -4.8746476 1.1088682 -3.5173633 2.4914558 2.827538 -2.6818771 -1.7709851 4.4017487 -2.2714493 1.810102 5.6431966 1.0864673 1.013687 2.7669597 -2.5837572 3.1494813 -6.3131104 -1.5899863 -2.4902964 0.2645538 0.9038571 6.9396334 -0.3798991 0.20245658 2.2608354 1.7337023 -0.9704519 2.5812616 4.8952484 -3.3530347 1.3668079 -0.20293173 -0.6374917 -1.5630429 -4.364287 0.08137226 5.831692 1.5986665 0.036010668 0.5834035 1.9607576 -2.9558315 -2.7531545 -0.1176998 2.7408404 -0.42883545 -1.5312935 -1.9383646 -1.8798369 2.7279062 0.4225254 2.7150755 -2.4181948 0.1572366 4.5051913 -3.2149448 -2.2328835 3.9853296 0.6125057 0.97336864 -1.4623907 1.5440073 1.949378 -1.7644466 -2.1809485 0.6813226 0.93903875 -1.9043665 1.9326657 -1.8065281 1.6094797 7.460347 2.7132747 2.3049123 -4.4184136 -2.8384697 -0.56996876 5.0106273 3.5636392 -5.3609343 1.5263028 -2.752776 8.64459 -4.4576235 0.96846163 -2.2815223 -2.5997314 1.9495615 -3.585637 5.4463305 -4.167948 -1.5771784 -2.7143168 1.1099226 0.21993434 -5.3567085 -4.572157 -0.32003048 2.534909 1.9061699 -3.6367257 -2.3461323 -3.486162 3.5043738 -0.9354302 0.528969 3.287157 1.5703032 5.7970037 -3.8987045 -1.0235364 -0.1952892 4.3289566 3.2067757 -1.572179 1.0584311 -2.4613829 -0.1929574 2.839993 -3.8713734 4.4499083 1.7261584 1.1013088 3.4775548 1.173609 1.841775 -7.930886 5.111139 4.528083 0.6529248 3.6161072 0.92320424 1.0745041 2.5950089 0.5118211 0.030898489 1.9896945 2.9754593 0.010420978 0.54486513 -3.8779526 6.7014227 0.58583426 2.3563633 -2.4654841 0.9782828 -0.43542847 -0.15235616 -0.07030081 -1.5069709 0.6099933 1.1013613 2.5700479 -1.1520455 -2.8430195 -1.4522814 -6.531249 -2.2077787 -5.188346 -4.7048945 5.2959647 2.210278 0.070073366 -1.8707048 -4.057903 -1.3143815 2.2274148 -1.5104159 -1.1337454 0.8482348 -3.8152056 2.4389882 -2.8339972 1.6237266 2.0761957 1.1135266 -2.128601 2.2836323 2.7883408 -1.2762442 2.8621135 -0.7834164 -1.9677095 2.5917978 3.7799711 1.8844202 4.3005733 -2.2644565 -3.058037 1.8668433 -0.09294915 -1.4845097 0.7786982 3.0593536 5.2491455 0.62660533 1.1086172 2.4565866 3.3159854 4.024198 1.993286 0.0049815923 -1.8248922 5.847372 1.8613231 -2.7808719 -1.6169581 0.77364343 3.2313135 -0.42964226 1.2133929 -6.6448846 -2.656273 2.023047 4.956382 -3.0128927 -1.0976243 -4.570625 0.60003096 -2.71869 -2.4884827 -2.2488258 -1.5435979 2.4183161 -4.2835493 -3.5499089 2.8086748 1.5163186 1.6065215 3.119753 -0.40732816 1.4657056 0.895532 -2.6111557 -2.7130573 -4.1874785 -4.444546 0.8039107 -4.862597 -0.028955549 1.6774329 2.2726712 -3.0676386 -0.69546854 3.9863758 1.7686765 4.2805767 0.35284722 -1.5323415 4.1424694 2.3060212 -3.8380444 -0.48945332 -3.566918 -4.670367 2.7517896 -2.273927 0.9982958 -3.9904811 -2.4483914 -1.867768 -2.638963 4.301286 4.1358757 -0.3357911 -0.02379167 -1.6862717 2.211719 4.384303 -4.1353736 -3.880616 -3.8999686 -4.4929132 -4.22542 -4.660178 -2.9836578 -3.2737978 0.029258579 -0.2699976 -4.2597966 -2.5172632 -3.4867945 1.2281914 0.91178864 -0.113376126 -0.957925 3.4316974 0.47791258 -0.024798911 -4.3301935 0.5867459 -2.1614032 -2.7308407 3.3055909	N-cyclohexylpyrrolidine is an N-alkylpyrrolidine that is pyrrolidine in which the hydrogen attached to the nitrogen has been replaced by a cyclohexyl group.
50900597	2.7035568 4.083269 -2.1453314 -3.2484448 -4.426159 -3.4079332 -4.330201 -0.31109032 -0.18527497 3.20594 7.945629 -7.6652946 -0.17502606 10.414616 3.4285805 0.5758545 7.9461384 0.045745045 -8.096336 3.2259488 -3.279463 -7.3125443 -3.654494 -1.9020013 -2.9906178 0.72389007 -0.7003864 10.575538 -2.056613 -4.473692 1.7020528 -0.5700432 -0.021938145 5.2494125 6.2254696 2.14797 -0.7675426 1.9751692 -3.20915 -1.3959764 -3.1470478 1.8689625 6.4640036 -6.765515 0.20666924 -1.6806315 4.7235885 -2.418345 -0.10539827 4.1698766 5.4576187 -3.5525498 1.9860113 2.1663754 -1.4757935 5.924098 -2.43432 2.437929 -1.81199 -0.90684384 1.5167379 -3.8411381 -2.8758614 8.516606 -2.7344968 -2.4049635 2.2305048 4.8249927 -1.6266583 0.23717093 -1.300782 1.857026 -3.9590666 -2.1461728 1.8346664 -3.1005113 -2.2792773 9.484866 6.823477 7.744731 -0.42450646 -1.3833344 -1.0625722 5.351619 1.5699946 -3.828428 0.4251925 -5.0489016 10.880086 -4.370099 0.5717255 -3.6894398 -3.9199202 0.9791721 0.29691675 6.4289737 -0.49911064 3.5353081 -5.7010136 0.022415668 0.17780703 -9.802837 -5.900287 0.4463924 4.8070593 2.6790917 -4.0080905 -6.01044 -2.2605412 3.5352004 -4.721083 -0.38321906 -0.07005493 -1.4284751 7.252074 -4.049742 0.997128 -1.2553331 2.8803442 7.6165314 2.14256 1.6791419 -3.6948667 -0.28323716 7.7717385 -8.051455 7.2954783 3.6079113 -1.8623741 3.835909 2.2738357 0.3071831 -9.849526 -0.007261317 9.057041 4.706051 0.13309169 0.9259632 5.873291 7.6379595 -5.122157 -1.1610601 -1.7878395 2.74993 2.1869109 -6.8868246 -6.296041 1.7762995 -3.4370604 0.56804645 -0.107555754 -2.2503211 -10.840337 3.041751 1.6234559 -1.6387906 3.315853 2.137797 0.84431183 -5.7635894 -0.7104 1.5227098 -4.2035336 -3.7416477 -2.9015906 -0.88771504 7.9972663 2.8448613 -3.1706414 -4.7869415 -1.324859 4.4624777 2.0316703 -1.1066785 -1.9754906 -2.371816 -0.3411902 3.9751399 -3.9580054 2.177259 0.26135457 0.16070192 -7.7360125 -1.005732 4.1739793 -1.4443891 -5.575248 4.61901 -1.2094573 2.1550593 5.215215 2.9644349 2.3773706 -3.806505 -0.70421934 -1.4676099 5.2996264 -2.4815938 0.4273747 1.3416817 4.331007 -2.3507276 3.5069022 5.1846595 1.3154769 3.2458687 2.4142134 -2.0931041 3.6764905 3.0935216 0.3440272 2.458679 -2.802894 -2.4308357 3.2739878 0.24142385 0.7594036 0.7336365 -0.05135771 1.3042463 4.1757393 -6.3486814 -3.8681097 -2.2167313 -3.0650077 -4.1816754 1.999143 -1.3303496 1.367279 0.53026336 1.8157212 4.954758 3.3309815 -3.607378 0.5848437 0.9266619 -0.10912596 0.2572809 -0.021897666 -6.3758492 -2.794987 -2.9962373 -5.1329937 1.8247186 -2.7312057 -1.7784562 0.7559376 3.6209986 -2.6800165 -2.2309122 2.6465764 3.8262568 1.4794676 0.18944053 -1.863624 2.3443727 3.2725081 -3.1185255 3.0196633 -2.1009984 -4.4451566 -0.81151855 -6.045754 2.7940545 -5.955733 -0.63840926 2.567379 -0.36628038 3.269608 0.68466115 3.59801 -3.75424 -2.7634225 10.990496 7.0372257 -2.923015 1.8813078 4.922516 -1.4863 -4.261139 -10.87598 -4.974979 -4.1176453 4.467508 3.252023 -4.7550635 -4.819756 0.29056373 8.170861 2.9179254 2.3462467 0.43345842 9.586669 -0.37633038 -2.8952143 -8.952584 1.2554548 -2.6268773 1.3448361 5.2356772	(+)-(5S,10R)-10,12-dihydroxy-7-oxo-20-norabieta-8,11,13-triene is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tricyclic diterpenoid and a member of phenols.
52937281	0.4058054 8.938316 -9.156046 -3.3941436 -4.5658317 -10.682869 -8.606063 2.4860353 3.409966 4.9556355 11.5498085 -14.670422 0.607713 22.377693 10.581425 -4.410586 12.6918335 1.0051553 -23.751144 4.806705 -1.9824079 -19.136927 -1.785806 -0.7228235 1.7733607 -1.1837705 -0.83265364 16.78856 -1.3519237 -10.289389 -0.91606414 -3.4984975 4.448808 9.8696575 5.065623 8.9697 -0.9466365 5.168817 0.7869467 -4.913807 0.20311487 3.101883 6.2068424 -18.164003 1.2800922 -4.7248635 8.852775 -5.355038 2.935943 10.470446 11.395055 -2.0158296 8.463312 8.295791 -2.5864115 7.317046 -8.419413 -6.7898984 -3.0621955 -3.9738429 3.7419524 -5.786875 -6.2910852 2.553897 -4.1698256 -2.0218396 6.7013936 12.817606 -4.782818 6.324968 3.728856 -1.8188531 -5.405284 -2.11349 0.10627378 -8.400277 -7.423837 16.734348 13.661584 15.427557 1.5815017 -6.6503897 1.1602955 5.680913 1.0593288 -4.384894 2.3306465 -8.177292 14.856052 -7.8238826 -0.35329318 -4.630455 -1.4681864 -2.6255584 1.3612494 8.47312 3.4797277 5.5573196 -9.772084 -2.3502257 -1.9995592 -18.406858 -15.673225 -2.713905 12.119525 2.4579592 -0.51212025 -8.067813 0.13207048 -0.2689733 -9.647947 -2.7439353 -3.0552475 -3.3914993 12.066352 -2.60398 2.596313 -5.7636847 5.174858 12.266436 7.2403817 -0.6407796 -9.454512 -4.3747344 12.944204 -12.990008 12.180352 4.8575945 -7.2648897 8.27222 7.3541555 3.3804402 -12.896994 -0.9438933 18.717695 9.907238 1.3640813 0.7646382 7.086524 17.757988 -5.1435933 -4.394843 -7.2273126 6.50533 13.077287 -9.100698 -8.232294 -0.1812354 -10.418281 -3.1083002 9.7261715 -7.4209356 -27.30116 5.313867 -4.6664314 -0.78025645 11.1810255 3.5444682 -3.6559997 -10.465113 -1.6450512 5.009109 -3.4244592 -7.113103 9.509453 -5.4409027 17.704031 8.15427 -9.217869 -10.505164 -2.2011316 8.275405 9.345131 -4.6589723 -0.89017105 -4.306533 5.0892377 2.6134665 -2.7678847 8.508825 3.5958705 0.9463246 -15.344529 -8.705168 3.4899223 -3.5791805 -16.700245 12.013108 1.7123113 3.507832 5.7474294 3.204597 0.74695355 -0.48187095 -6.7402763 -3.8387332 11.18743 -3.4805422 -0.71190727 -0.25484446 0.87919605 -15.12608 1.1866428 7.6881304 -0.85151553 3.1087651 2.6794455 -8.688685 8.666007 2.3968253 -2.171886 15.422822 0.8827079 -4.954903 5.743366 -1.5794752 -2.1185312 7.5250235 -1.2796632 -4.435472 4.244608 -15.00275 -6.372036 0.40323293 -7.9104548 -6.952429 10.435222 -6.100793 6.059819 -7.2413135 10.081754 16.543823 7.6414266 -7.831153 -3.9150043 -0.6581727 -0.048915535 -1.9363047 -1.008852 -13.315379 -3.9128816 -7.771495 -12.803791 1.9536768 -1.3324726 -7.683635 4.3539658 0.9849905 -6.289372 -4.9114404 3.626959 10.283601 0.6598097 1.5850499 -2.0101209 0.07998264 7.4881744 -4.3773456 2.735188 -8.60481 -1.9661044 -10.2782135 -8.97528 7.100043 -10.707102 0.39016104 4.237195 -1.6547432 -0.3939854 4.5638456 7.5620117 -3.4406366 -3.2145765 16.629911 13.350457 -3.1364033 8.229438 11.7091675 3.753635 -5.367935 -18.809513 -10.00606 -6.31339 13.163261 11.37233 -8.446302 -2.8391404 4.364298 14.270428 4.2839203 -1.180606 2.7792063 15.988995 -1.4354105 -0.39758974 -12.397099 10.461657 -2.4184752 1.6630473 11.258911	Phomalevone C is a biaryl that is 5',10a'-dihydro-9H,9'H-2,2'-bixanthene-5,9,9'(10aH)-trione substituted by hydroxy groups at positions 1, 1', 5', 8 and 8' and methyl groups at positions 3, 3', 10a and 10a'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial and antifungal activities. It has a role as an antibacterial agent and a fungal metabolite. It is a biaryl, a polyphenol, a polyketide and a member of xanthones.
91820144	1.4951367 8.354669 0.46566546 -1.0125533 -1.1988524 -8.00266 0.719748 0.88432074 4.3130646 2.746238 3.390878 -2.6747653 -2.194624 6.2394505 0.858641 0.18141665 5.8187013 -0.84565276 -11.728292 5.667761 -2.702984 -8.634398 -5.4947057 -0.583072 -5.7230997 0.8238822 0.2214534 4.736521 0.21605316 -2.2283084 0.087594606 -0.35233042 2.1438546 4.5655975 7.514753 1.1847951 -0.7188134 5.357884 -1.8193282 -1.4227524 -5.387977 1.8835036 0.93378997 -3.2016504 -3.648649 1.0188968 1.6581335 0.35737035 -1.9013541 4.157536 5.3206253 -2.1025748 3.1979046 1.1590463 4.88538 2.3867035 -3.2012465 2.8921108 -3.352746 -2.263019 2.9290452 -3.7274296 0.69795763 7.5801044 -2.1239076 -0.4248495 1.0884013 3.3778725 0.53740263 -2.3231444 -1.0616329 3.0169191 -5.3258886 1.944556 2.674944 -0.50842553 -5.0465217 6.805439 1.1399208 2.6894655 -1.7119645 -3.4143374 -1.543294 1.1990672 -1.0001653 -2.2559984 5.0454383 -0.026887834 6.434153 -3.5741324 0.56485236 -0.06753403 -0.3607682 -0.0308645 -3.1143744 1.645293 4.801285 1.2961799 0.0140383765 -0.93017614 4.895701 -0.50357413 -7.606112 -1.2292862 3.9788766 0.04056128 0.1509439 -0.96120244 0.39465764 4.432483 -4.9534345 -0.13233185 2.3563716 -0.5283585 7.9314137 -3.0963533 -1.415837 -0.90004784 3.5494895 3.4144182 3.628705 0.97329766 -9.368961 -1.0405592 3.0953045 -7.392146 6.5521116 4.7608194 -3.218277 5.2341447 0.8963388 2.7644796 -6.586444 4.230089 11.893823 2.7650063 6.06404 -0.3223436 8.091366 6.6502185 -0.9501553 0.7159143 -0.7920418 1.2551883 7.143933 -4.5809402 -4.580172 6.891622 -4.9462667 1.1224871 4.991226 1.9651821 -8.303854 0.6417024 -1.4609799 3.4459417 8.4077 4.3814354 6.551015 -3.9406967 -5.2927265 1.4959152 -5.667181 -1.0930525 0.011749983 -2.6508396 12.832762 1.766479 -5.949156 -1.6031299 3.0794287 6.448689 4.317666 -2.1496646 -1.9651957 -0.7590485 5.7856245 3.1003375 0.30332682 2.3395436 -4.4292827 -0.72863084 -6.68515 0.34648702 2.7687354 -1.1088715 1.4171354 -1.0941507 0.6055982 -1.1137466 3.4733076 5.066574 2.4630353 -0.7677865 0.5199945 3.3731773 4.4511642 -0.68292224 -2.1106238 0.7898399 -1.2523571 -1.935338 3.9452941 4.8088465 4.1406403 2.0051694 0.9624779 1.1749432 3.1353593 5.762324 2.0781214 0.10376312 -2.4358273 -3.0726414 -0.6545308 1.3579981 -1.4747617 2.2057338 4.4312825 -0.12432797 -1.857818 -3.078881 -0.39620546 4.365299 -1.01083 -5.9484577 -3.6339743 0.5585989 1.0077083 -1.2475464 1.7113988 1.3860763 0.5029974 2.2088566 -2.9775398 -0.45513594 3.5555284 -1.2438525 -4.296512 -3.4381294 -1.9146109 -1.0093889 -3.5254936 0.04678055 3.7731533 -1.375429 -2.5157433 -0.63239366 0.5371391 -2.5863538 2.4423122 0.6023923 -2.7144423 2.9258146 1.5711997 2.7429156 0.5003046 -5.719322 -0.7752034 2.5849164 -3.5922713 -2.424445 -0.2881604 0.4840907 1.087579 -2.5052497 3.7165937 -1.1090219 1.5249792 -2.7896278 1.8305334 1.0491515 0.16722256 0.17115635 6.3423038 6.5064645 -0.9462744 -3.5716054 0.72147477 0.9326563 -0.7816311 -4.356013 -3.06896 1.1801125 2.725875 -5.555999 -1.5639385 -2.080822 4.748822 1.7012132 0.8305603 -5.057805 8.64476 -0.34382775 -0.010709705 -6.363995 -0.09099427 -1.1157573 5.145482 3.9375577	5-epi-valiolone 7-phosphate is a member of the class of cyclitols that is 5-epi-valiolone carrying a phospho substituent at position 7. It has a role as a bacterial metabolite. It is an alicyclic ketone, a cyclitol and a phosphate monoester. It derives from a 5-epi-valiolone. It is a conjugate acid of a 5-epi-valiolone 7-phosphate(2-).
131841454	7.340551 4.3638678 -0.9494401 -3.1129732 -4.334209 -1.4203367 -3.224451 -0.94783276 1.9152429 6.9114256 7.913411 -5.4859934 -2.4628878 10.826984 2.972507 0.8695768 12.851975 -2.941982 -7.163553 5.3527365 -2.0512872 -9.565861 -6.8237185 0.9542069 -5.8454146 2.424046 0.80927336 11.272779 -0.015507583 -5.182626 2.5200846 1.7501059 -1.7598914 6.7669606 9.48372 -0.43221942 -1.4085791 4.306412 -3.913914 -0.8656895 -6.0611935 4.3560314 12.555647 -1.8308272 -1.4345698 -0.55810124 1.4450625 -0.83596176 -2.9330952 4.293959 5.723905 -5.3940005 3.9146798 0.6050603 1.6574037 8.041298 -0.7189757 7.402353 -2.0451777 -0.78782 7.984454 -5.3211737 -3.7427151 10.909429 -4.1927996 -3.885022 1.4242169 3.934219 0.43247724 -4.1125903 -4.7810574 0.34985852 -6.2916217 -1.9523765 4.310738 -3.243144 0.04955607 8.214084 4.719696 4.370752 -2.7227855 -1.1802013 -0.67703414 7.5164456 2.5709634 -4.1658316 2.6090837 -6.7769 8.209762 -3.2983446 4.054022 -0.6729217 -3.9249928 2.0129852 -1.2049979 5.1111145 0.33266762 2.951858 -5.91194 -3.0130658 2.0529158 -9.048631 -6.215577 1.7076422 6.7766438 4.9235096 -5.7132673 -7.1995034 -3.830724 7.5997014 -6.6763563 5.146389 4.2372622 -1.3386383 7.054031 -6.0327163 0.42398733 -1.4350357 5.5051775 7.149123 1.7368405 3.108271 -2.1038082 -1.1228728 8.178494 -8.732627 6.410171 1.5389572 -2.9892838 6.5005493 1.1702206 1.5331875 -9.654168 2.3875923 7.6449127 2.7563384 4.072065 2.2828658 7.6272116 8.016179 -4.654101 -0.39283252 -0.19375941 3.2133582 1.6821218 -4.5304985 -7.20482 5.6783514 -3.6429954 0.42894036 -4.762198 -0.12624083 -6.0931425 2.460155 5.072204 -2.4229314 4.010671 4.3736396 4.9967785 -4.700695 -4.4162807 0.7296941 -4.8114986 -0.84550726 -8.911177 -0.1305343 7.9046445 2.36277 -5.978287 -4.9839396 -0.6332012 4.425846 1.3283813 -0.4200443 -3.3818877 -2.2941067 -1.8497958 6.440973 -0.21873292 2.9244983 -3.367848 3.9386024 -5.1431684 0.7867799 3.0041473 -0.6093668 -4.6624937 0.6600092 1.8866696 1.1368147 6.2182674 3.706006 3.2168515 -5.3770485 3.3474736 1.5579166 4.8969617 -2.2158813 2.28771 3.3903418 4.080954 2.2447863 3.2333605 6.3391 2.5080428 3.7115014 4.0255013 -1.0447108 3.2942166 5.833401 0.8654222 0.6224351 -4.6165915 -4.625427 3.273482 1.7201645 0.32463068 -2.8176174 -0.6134684 1.3109341 4.916972 -5.429504 -3.562971 -0.0052947477 -0.7565452 -6.824017 -1.9991405 1.077951 1.2527727 5.4681787 -1.1360507 1.2450397 4.349116 -3.2058406 1.1087506 2.3095875 2.2169292 -0.26601556 -1.8222158 -9.3624735 -4.070019 -0.18518615 -4.229103 2.1758506 -6.4591174 -1.7974489 -0.34810275 4.9732356 -3.6736178 -4.508852 1.2560744 1.3194664 -1.650157 1.6264956 0.74515176 8.016398 4.8484874 -3.5652523 1.23766 -1.219936 -7.972499 1.3369159 -5.9660115 -0.9012696 -5.3646736 -3.8958108 2.9720194 -0.5714399 4.3697357 -0.79964924 0.5204824 -1.5377934 -3.6466336 7.383815 5.1117435 -2.4342809 -1.4126898 1.6711993 -1.6182185 -4.944829 -8.619787 -3.544207 -0.7099226 1.2765019 -0.53077406 -6.162177 -9.305569 -0.10856992 7.9941993 2.9705079 3.135179 -3.4420798 11.574844 3.2034016 -3.7268116 -11.381451 2.8108506 -2.4701474 -0.071016625 6.595453	2alpha-hydroxy-ent-isokaurene is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries an alpha-configured hydroxy group at C-2. It has a role as a plant metabolite.
46832173	3.617741 2.9123561 -2.6531425 -2.805979 -4.1514916 -2.2477431 -3.910159 -0.7867482 -0.135296 3.1900668 9.151286 -8.351036 -0.48653433 11.612388 4.4210224 1.0880148 9.212733 -1.16151 -8.079189 3.7607996 -4.0290327 -7.4527955 -2.9268699 -1.3304546 -3.198761 0.93594676 -0.9061048 12.750144 -1.5199641 -3.9815867 2.4191532 0.093683034 -0.10624033 5.4768157 7.134648 2.13413 -0.3020985 1.7767632 -2.4808478 -0.4996196 -3.5564325 1.0786368 6.548444 -7.069754 0.47234938 -1.6630008 4.7529297 -3.2458181 0.5734544 5.0706115 4.5881176 -3.013736 2.462557 1.8973445 -0.74053156 6.841486 -2.1127255 3.187685 -1.9509437 -1.5406322 1.6535542 -5.562604 -1.9253942 8.076047 -1.9750346 -2.4594314 2.3348467 4.684401 -0.85547996 -0.18380648 -1.9751769 0.7354311 -4.1624827 -2.5793712 1.8547255 -4.289072 -1.3690039 9.832639 6.8810186 7.005111 -1.4539411 -1.5213771 -2.4874907 5.4931784 2.185637 -4.4376726 0.10055593 -5.6294856 12.0404825 -3.8570898 1.4115021 -3.9073086 -4.0544786 1.0940949 1.0452238 7.2409744 -1.3131233 4.147443 -5.660449 -0.5430578 1.0184242 -11.436656 -5.9864035 0.45987782 3.8915331 3.0283206 -5.4147305 -6.155687 -2.6518946 3.0542326 -5.8775887 0.98873687 0.42806602 -1.1544122 6.054518 -4.520211 0.32601458 -1.6733859 3.091533 8.448193 2.263911 2.862418 -3.0251389 -0.939858 7.957927 -8.09279 7.855046 2.985009 -2.9447489 4.8783345 2.6476734 0.8690403 -10.022601 0.36602035 7.1711555 4.185898 0.639536 1.6966708 6.7607894 6.794503 -6.100129 -1.3492936 -1.4279976 4.015647 1.3511684 -6.5270586 -6.1065254 2.4432726 -3.689011 0.21552755 -2.0416741 -2.8721838 -10.69646 3.2963388 1.5889213 -1.732185 3.515832 2.520884 2.1677358 -5.2503085 -1.5022609 1.8425103 -4.0713863 -4.216882 -4.4172325 -1.4612354 7.3156977 3.3967745 -2.154375 -4.739954 -1.4587998 4.2555614 1.0614463 -0.27702177 -2.6843433 -2.3144395 -2.2001257 4.2846317 -4.3276386 1.2335767 0.39653608 1.4472336 -6.5929127 -0.82838213 5.063954 -1.7156874 -5.1017747 3.5736656 -0.83852553 3.5354123 5.4291043 3.2029805 2.9922771 -4.5408635 -0.19329256 -1.17821 4.748905 -3.0823112 0.6135515 1.0230821 5.1022873 -0.98674446 4.6883574 5.3600802 1.0578104 2.6531084 3.2245147 -1.0492804 2.7270126 3.6391497 -1.1066461 1.5929644 -3.821814 -2.7010546 3.1601849 0.16302249 1.0541662 -0.20889962 -0.42583138 1.4546821 4.950302 -6.222 -4.303515 -1.5938978 -2.2224283 -4.986508 1.4787467 -1.0792297 1.0747526 1.6702306 1.8513309 3.6781883 2.3357143 -3.0826595 1.4001305 2.0424824 0.5741596 0.028061537 -0.034038834 -6.857723 -4.0761147 -2.071759 -3.9877796 2.0597985 -3.5284593 -0.6155146 0.96586967 4.304713 -2.6285768 -1.8702021 1.0129111 3.4705102 1.7738183 -0.08802065 -1.7924964 2.6470923 3.5181646 -3.5928473 3.143983 -1.4182694 -5.159993 0.2827102 -5.5001006 2.3099558 -6.281234 -1.3861189 1.9215997 -0.05077867 4.4033947 1.2360814 3.162501 -3.3793595 -2.48202 10.690563 7.0811534 -3.3152695 1.8955622 4.001627 -1.7880373 -5.4593124 -10.781996 -4.394109 -3.765994 3.3398056 3.183529 -5.4213824 -5.338716 0.15587339 7.4282737 2.6632805 3.1995704 0.56932557 9.445572 0.09492615 -3.3544297 -9.777043 0.5548877 -2.234572 0.6876886 4.0853057	11-hydroxyferruginol is an abietane diterpenoid that is ferruginol in which the hydrogen ortho to the phenolic hydroxy group has been replaced by a hydroxy group. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid and a member of catechols. It derives from a ferruginol.
135398701	-0.52599436 9.210543 -0.9993306 1.5239041 2.0668457 -11.793824 -0.34496933 5.4964323 7.372158 2.6082718 3.1474934 -8.346196 -3.4283178 12.255235 1.8037497 -3.711473 3.3758254 -1.3388782 -17.501497 8.322986 -5.7118373 -7.490473 -10.726784 -2.7452195 -7.0872536 0.73970395 -1.6497257 4.292514 0.2107982 -6.4018955 1.1126509 -0.41890544 4.4401355 6.226807 11.3355465 1.6377845 0.6948947 4.8751717 0.9327203 -3.7428493 -3.7592325 3.8368006 -3.6301103 -3.2681563 -6.499319 2.0808206 3.2881403 1.1720963 0.9250994 3.0991206 7.070192 -3.8382611 3.7876267 4.303325 5.576288 -3.7202015 -2.320917 -1.8369759 -7.049041 -4.300373 1.9649626 -2.6061995 3.0683987 5.635947 -4.717229 1.535636 -0.7251917 4.0121737 -1.3612552 -0.61920464 0.5105096 1.9218221 -9.444908 -0.35807687 -0.37250435 -0.9504101 -9.576378 7.8024116 2.5981836 4.954159 -1.3227632 -6.589401 -1.4595286 3.4860437 -2.7488582 0.88343924 8.066 2.4088247 5.141187 -4.81796 -4.0198293 -2.305602 2.7089334 -0.5062814 -3.0833602 1.451568 6.145917 -0.86440486 0.45791334 -1.0812104 3.9637 0.27355263 -9.819529 0.6605679 4.0561757 -0.30063272 6.0222173 0.59753734 1.083755 5.7047687 -3.654974 -0.19415349 -1.7548385 -3.9355767 11.666957 -3.3181102 1.3487905 0.22052553 7.447903 7.026724 7.7906404 -1.2577333 -13.2258005 0.51612 5.5014844 -9.527836 13.522372 5.3992615 -2.5581152 8.366876 4.3531733 2.9190133 -10.95363 8.54474 18.257832 2.1192062 7.020261 -1.548281 10.574703 10.88022 -0.79087245 -0.9312649 3.2341166 5.0521493 14.010022 -2.7000496 -5.086126 12.123103 -9.444412 1.6340556 9.502234 1.4664537 -16.502432 -0.27968997 -2.7419252 2.0590243 11.923717 6.155006 9.992993 -6.7031846 -5.7470555 0.25239068 -11.9288845 -1.5832965 4.79536 -7.6301217 18.809416 4.6562843 -4.987385 -1.2008495 4.6111126 3.1353378 9.093906 -3.5967386 0.54594684 -0.4087431 8.446097 3.867878 2.3292491 3.045113 -2.8642166 -1.4405736 -3.30612 -4.1761074 6.959238 -5.5592575 0.10316273 -1.5400722 1.2252127 -3.9408278 10.977901 3.7529163 0.35104012 0.18312001 -2.3923788 4.42615 0.5834237 -2.2098691 -2.5028265 -0.38503444 1.5767595 -5.830942 5.3065968 6.297576 5.161991 4.389254 1.6653289 -3.8203275 5.267113 5.26771 2.577067 3.7967985 -1.1032214 4.777098 1.188806 5.8074775 0.7633008 5.965713 2.2780893 -3.4716563 -1.8820516 -11.109872 -3.2200043 2.1946461 -5.291429 -7.048042 -3.7542937 -4.749854 3.157799 -3.0911157 -0.6107026 4.414378 -0.4436419 1.7469801 -2.801413 -1.2944353 5.911803 -1.8012477 -2.661102 -1.994776 0.53358096 -7.380221 -5.085461 -0.93635654 5.3375964 -0.55268145 2.5953748 -2.8201175 0.17913443 -0.7049984 4.8692694 3.7610126 1.6743708 3.936157 1.7478528 6.106993 -0.35367423 -11.2909975 -2.91541 -1.9939911 -3.718659 -4.568193 -4.0282564 2.0290291 -0.311069 -1.3836179 3.319278 3.01175 3.1204956 -0.20462766 2.157828 2.938141 3.801044 -0.13196479 10.026201 5.9435296 2.7114823 -4.324014 -0.008267876 0.33821037 1.9445987 -4.5906425 -4.1405663 1.5421443 4.492638 -7.2668095 -1.025258 -2.4527488 3.7836397 -1.1682115 2.32829 -4.8425035 10.223227 -3.577015 1.9703584 -7.425993 -4.031022 1.9544967 4.1790137 3.3590732	7-methylguanosine 5'-phosphate(1+) is a purine ribonucleoside 5'-monophosphate. It derives from a guanosine 5'-monophosphate. It is a conjugate acid of a N(7)-methylguanosine 5'-phosphate.
56945144	-0.9742821 5.144937 -3.0528824 -5.675034 -1.7233154 -5.3866377 -8.936587 4.5110307 -3.9418943 6.845684 8.003236 -5.828794 4.2043285 7.1447167 3.9066527 -5.1758966 6.222679 0.24167278 -11.018524 5.958173 -5.2733684 0.5118886 -2.1981263 -9.10514 -5.4424863 -4.18386 0.4826601 9.882569 -5.611453 -7.798742 -1.310254 1.4554601 2.969281 8.503093 1.3495297 6.4019246 6.604156 2.16509 1.4091668 0.56699175 -2.5520475 5.238867 0.3587535 -2.8073344 -5.5160007 -4.7733426 11.131354 -6.98554 -2.3610456 3.0313036 10.168381 -0.32540315 5.9818997 3.1879945 2.2102878 1.1344273 -2.02382 -5.7763214 -6.9293594 -1.2838206 3.1797853 -4.7644715 2.1499927 7.1620393 -3.2130342 1.6963043 -0.6544098 0.036771536 -1.018979 6.2347565 -1.6910158 5.2113905 -9.306679 2.2835722 -3.997394 1.7313342 -9.4351845 4.0797634 6.5806665 9.19198 -0.3753093 -2.5309916 3.459786 5.113078 -3.6233351 -1.7628113 4.082586 0.5611191 10.365655 -3.6409051 -6.48789 -7.1108294 2.050338 4.942266 0.6397304 2.9303021 2.2661064 -0.69179726 -3.1913934 2.1982472 -1.359262 -2.3988514 -3.5632098 -2.9696593 2.4570293 -0.68715507 0.32215378 -4.183664 -0.33492297 9.140881 -3.8207371 -5.8904095 -11.199072 -6.4461994 3.86865 -3.8626444 4.8314395 4.567815 1.6032312 6.643069 1.32491 -4.2184405 -3.7932246 -1.5224376 9.446068 -8.392868 12.117076 7.3666296 2.5691423 6.9880176 8.191449 -0.6156506 -10.901368 6.958094 6.381504 0.91326725 -4.01406 -3.056878 5.456299 6.1671944 -5.02241 -1.8137336 -0.77901983 4.707717 12.460207 -11.819872 -4.9700494 6.2080464 -11.491067 3.0645356 9.475415 -6.5105877 -12.173054 3.8821006 -1.5574605 -1.4270356 0.93182987 3.706267 5.482466 -10.152875 -3.7597933 -1.6819649 -10.868914 -2.5212684 2.2388985 -5.4831386 16.303965 7.938458 -4.585046 -3.4120553 1.8718652 -2.6210222 8.808146 1.5206528 4.6293216 -6.3866467 8.079342 4.366728 -6.761121 -0.36202008 11.025034 -2.0281053 -1.0456835 -0.6358653 5.395358 0.060503066 -8.477617 5.9340754 -3.266264 0.7657449 12.539228 -2.937613 -1.3395907 -5.780849 -1.4232969 -1.4209431 0.26558667 -2.6762373 1.9243052 -0.27640718 1.2181319 -10.723413 1.5697585 4.204036 -2.2658143 3.7031765 2.3117359 -2.5799794 9.769392 4.0793986 1.0159358 9.062931 5.881195 7.5754933 5.8801622 8.29 -4.750077 6.491458 -0.3198174 0.5559423 5.184188 -13.952923 -7.338268 -3.4521523 -13.795145 1.5729349 9.135553 -4.630274 1.6284279 -2.5268292 1.3689151 10.915352 0.39700708 -5.104377 -1.1501849 4.0259514 -1.2820957 0.44028395 1.9639616 -0.41494986 3.568848 -4.6637278 -2.3671243 -1.9687994 -1.8700031 -2.4030936 7.1084065 -0.9561056 -6.073838 2.7225285 3.1718943 9.433733 8.512667 -2.7949867 -7.3720617 1.7326657 3.676984 -6.190754 1.9133238 -6.229801 -1.4205911 -0.983647 -10.08873 1.468003 -6.6845913 -2.3828082 -4.5122433 4.9749045 3.1141665 5.468493 -0.06986423 -2.495753 4.954606 10.233271 13.479565 -11.074726 1.7265354 4.425372 -2.354694 -1.1670609 -9.232696 -6.1352825 -7.6733985 6.924941 5.2145596 -2.1856077 5.024015 -2.12374 3.8305926 -1.241036 6.99673 1.5259813 8.930932 -5.404827 2.1050403 -7.5854235 1.2328771 8.182714 0.6040136 3.4332001	Picarbutrazox is an oxime O-ether that is the (Z)-oxime derivative of 1-methyl-1H-tetrazol-5-yl phenyl ketone in which the hydrogen of the hydroxy group has been replaced by the N-tert-butoxycarbonyl derivative of a [6-(Boc-amino)pyridin-2-yl]methyl group. It is a novel fungicide developed for use on cereals. It has a role as an antifungal agrochemical. It is a carbamate ester, a member of tetrazoles, a member of pyridines, an oxime O-ether and a carbamate fungicide.
70678952	0.20021725 12.494709 1.1467166 -4.302188 -2.6232107 -22.456758 -1.9184968 4.1011724 8.352656 6.5785666 8.327996 -9.135 -6.3345466 6.551176 1.2806028 -3.942354 4.7792935 -5.2391467 -23.580812 11.627492 -9.704677 -18.28274 -14.130171 -5.5078793 -9.745865 2.6411188 3.4649749 10.296486 -0.68597794 -11.668845 2.3385987 -5.685639 1.9866614 10.910789 15.813684 3.8048236 -1.3505307 8.548306 1.2974565 0.8220418 -8.837453 8.417992 1.2838339 -2.4049585 -8.98437 -0.49162447 2.6008184 4.6759105 -5.1261954 12.334582 14.943167 -2.7298934 8.40031 6.7913313 12.578824 0.29813862 -0.5592671 5.6549306 -5.9967737 -4.730725 8.117107 -7.562338 5.6565733 8.7813 -9.504056 1.095004 8.801701 4.8242784 2.5419815 -4.768841 2.0455952 6.0280695 -17.220802 1.1993388 -2.2626393 -2.1219847 -16.188189 9.347472 3.4793718 6.6524677 -11.018072 -11.512564 -4.0347304 5.259345 4.7084646 -5.611533 8.910531 5.5862594 10.803655 -3.1561754 -2.4088728 -2.5691054 0.5894967 6.395262 -6.336157 3.240547 10.922431 -0.67896545 -3.2242565 -3.5767734 8.459892 -0.6621694 -14.196895 -3.4235508 6.014496 -1.5508724 -2.1907957 -2.275674 1.2157182 12.5146885 -10.2059 -2.657604 -4.0265822 -0.43531674 18.174463 -5.794409 -1.3223832 4.2858114 12.220572 8.898199 9.048146 -1.0002692 -15.057945 -3.265065 11.246651 -16.910164 20.664707 15.294183 -7.131346 12.535475 4.3319254 7.6511083 -20.163647 16.430496 23.275124 0.7427485 5.155886 -0.7361007 22.011112 13.663975 -0.7546574 -4.631085 1.0388898 9.235602 22.128193 -13.422833 -5.4628625 19.593987 -11.742223 -0.20045204 6.699067 3.7772443 -18.135073 2.4578311 2.9165964 4.3488865 18.336908 12.007647 17.008734 -8.9489565 -15.960196 -2.3229153 -14.80646 -5.751654 3.5235462 -9.6151285 27.957201 8.920562 -14.67251 -0.9346448 6.533124 8.286916 11.240861 -3.1161304 -1.8160379 -3.0495536 19.268322 14.181518 -0.45916724 -2.4435842 -4.318451 -0.11330195 -9.774505 1.9787862 5.4477167 -1.0406679 -2.161495 -2.712303 5.1671047 -0.8958267 13.6415825 6.021544 4.6979117 -0.5648687 -2.3419518 6.4749827 6.727927 -0.23457456 0.59176886 -0.3968588 -4.5234566 -4.101151 5.871416 14.527409 5.4618564 1.5460525 6.0095205 -3.5048282 6.875015 8.353928 4.602984 -0.63882214 -5.0472198 3.088819 -0.63216543 9.450259 -3.4644117 1.8806684 6.4003577 -1.5703356 0.20698604 -7.0267777 -7.3835382 7.810454 -10.965649 -7.6823945 -6.809478 2.2652173 -0.97564536 3.3780842 1.3328655 6.9808455 -1.7246327 0.08547497 0.83380324 0.26301503 9.916377 -0.88833785 -9.401964 -8.357657 3.5759237 -1.6802757 -5.1436076 -3.729677 7.8188577 -3.0479198 1.5391144 -3.9756644 -5.007314 -2.0483963 9.517713 6.0799685 -0.45490363 6.0535955 2.0185206 9.836622 2.1736178 -12.571334 -3.3637805 0.19294213 -4.1515064 -5.441348 -0.92868716 1.5340915 2.3783052 -3.5394228 4.504193 5.905853 9.447613 -3.9264135 1.3376133 3.7016978 4.39996 2.1449392 17.662645 9.331382 2.8586915 -6.8633204 1.3381301 5.874833 -0.52157676 -3.5494542 -0.6066286 2.6991024 9.523689 -9.832293 -5.014582 -4.364281 8.1671095 -0.42027235 11.794174 -8.417966 20.032806 -7.702435 0.12284774 -18.816217 -5.453307 -1.563242 7.3424306 6.954576	CMP-N,N-diacetyllegionaminate(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of carboxy and phosphate groups of CMP-N,N-diacetyllegionaminate; major species at pH 7.3. It is a conjugate base of a CMP-N,N-diacetyllegionaminic acid.
86583432	8.106497 19.710691 6.087389 -10.832728 6.5139456 -25.177406 -4.3883715 17.913097 3.737981 13.669107 17.453596 -17.618956 -2.1912262 6.5405903 4.33188 -12.381674 3.2713711 0.083906025 -32.769485 10.908804 -24.091324 -19.024513 -18.989258 -20.852835 -17.498697 10.317596 4.407473 20.406086 -10.417925 -16.625196 -0.46145073 -4.6381755 1.336954 17.723028 21.3733 10.109941 1.2446858 23.244911 -2.3803852 8.12803 -14.139252 -4.451173 -4.0173173 -9.167392 -21.798153 0.38816816 7.435773 0.9208223 -3.8097458 10.160808 24.709948 -0.20145005 15.557702 12.487629 19.998314 -8.421283 4.362445 -3.1594703 -9.154036 -13.25226 4.4250956 -16.556404 9.951144 17.894682 -0.80372936 -0.38204268 8.192828 1.9148256 5.8620634 0.54256177 -0.09787537 7.937402 -21.67293 8.753534 -3.4023223 1.632615 -18.821795 9.161262 6.684023 7.1978436 -11.020978 -10.880446 -2.0763674 9.824385 3.679459 -3.1190372 14.16613 9.750837 20.66101 -10.527971 -4.1406116 1.9901887 7.9109077 2.1602378 -7.768082 1.063762 14.867042 -0.8834231 6.7278047 7.1889696 11.426995 10.234444 -11.919945 -1.3992307 -6.2469106 -1.3016232 0.78983945 -1.4649569 9.019325 24.778986 -20.076979 -3.16005 -15.219238 -2.5256333 15.282851 -0.31318855 -2.3884923 1.2306914 15.574524 16.925434 23.209154 -0.6451319 -27.333588 0.1151102 11.822851 -28.529594 30.671099 20.064243 -0.99705404 21.502518 18.563313 -3.826948 -18.69046 19.116718 25.392467 0.39082634 9.630073 1.4784447 31.593563 13.790923 -4.0790567 -5.914652 3.6581438 18.61607 30.174213 -28.439701 -6.438295 29.562202 -24.95098 2.8259664 15.381703 0.6243237 -25.331644 3.3138669 -7.147125 4.9351497 18.967514 23.917263 27.00854 -10.391031 -16.31448 3.7167487 -22.118347 -14.51516 11.3708105 -11.430031 28.07428 15.146178 -19.711342 1.3289912 7.706012 15.835876 9.571972 -6.574363 0.045017704 -8.883314 27.551994 12.327349 -5.4371114 -12.89802 3.1332562 0.118472055 -8.205999 -2.2531166 14.369545 2.6457438 -4.0214896 -1.4548689 5.5469832 4.9486437 15.51243 18.088938 0.29486912 -4.040384 -8.135255 3.9156797 2.511371 0.15801603 -0.6775102 -0.9946514 -12.057214 -10.875119 12.375917 19.504745 2.9278097 0.30110428 3.8510318 -2.5010808 13.454927 13.218245 0.97781783 1.4016387 0.69454986 -0.2632246 -1.4513072 10.110953 -7.381805 7.1948843 16.205853 -1.2993228 -3.9085186 -6.7682605 -11.062999 8.226991 -23.94137 -9.771316 -5.2483845 0.34806812 -2.7890317 1.9244069 -1.616333 14.098645 -8.953749 -8.75352 3.1640487 1.5837177 22.483772 -4.6004333 -2.5375757 -3.586445 6.1500397 -0.59493136 0.44599366 -8.211402 14.354 0.55979455 4.1151004 -7.0030394 -5.216833 1.2662925 16.116438 6.8757796 5.348986 1.136718 -2.5499918 6.8774962 6.8887563 -21.316236 -7.456606 -5.1396837 -0.09871434 -9.965127 -2.894789 -4.2162366 9.491739 -3.258301 5.4872894 1.1142478 12.560036 -7.5535135 -2.2898524 3.7909522 14.424718 0.7548198 22.876858 8.630417 -1.0970361 -13.968178 2.9622726 1.0613085 -0.74286234 -7.3407702 -10.658859 -0.3828505 17.4556 -6.9029064 -0.7643677 -7.348324 10.428807 -2.4170997 20.731964 2.4596658 16.874212 -7.351959 4.457024 -20.538074 -1.3214409 8.797141 7.321363 9.891812	Isomyristoyl-CoA(4-) is a long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 12-methyltridecanoyl-CoA; major species at pH 7.3 It is a long-chain fatty acyl-CoA(4-) and a methyl-branched fatty acyl-CoA. It is a conjugate base of an isomyristoyl-CoA.
126569	-1.007721 4.7030005 -3.8277965 -1.1702006 -0.23891118 -4.6489305 -2.3308253 4.107894 1.4985572 -1.264503 2.1211553 -5.8426237 -0.44113493 6.343631 -2.3536875 -1.4336424 0.99381787 0.6652924 -9.796373 4.853367 -5.178437 -3.8568459 -2.162401 -3.8155704 -1.8059987 -0.9450883 0.11850762 2.2206933 -0.87690204 -4.3171616 -0.16342568 -0.85716695 3.1634848 4.228484 2.2463548 3.3163958 2.5997503 2.3082273 -1.5669198 1.0312341 -0.4575211 0.51807725 0.11155732 -2.889701 -4.7349296 0.7595292 0.91921675 0.14396994 0.3949387 0.28532776 3.964799 0.9580605 0.050158337 3.1704254 -0.9756235 -2.0010335 0.63139296 -4.346348 -1.9270813 -1.7223336 -1.6772923 -0.5426222 2.8156264 2.8289306 -3.471508 2.4223583 1.4450939 3.1148913 0.24302185 1.9876099 1.7882084 1.4102621 -1.8966367 -1.102751 -3.2176883 -1.6724434 -1.0187162 3.5457823 4.660654 4.662349 -1.8017542 -4.5068545 1.7424647 2.9425628 -0.3827452 -2.4587896 1.6192482 3.445735 5.144578 -2.9447925 -3.0062826 -1.7991685 0.41459173 1.7630546 -1.5069076 2.6838233 0.43094897 -1.7374238 -2.9005845 1.4756135 -0.05233654 -0.5989535 -4.157646 -1.9898877 1.5458317 -0.845739 1.4051517 1.1535802 -2.2817097 2.0255039 -1.8325297 -2.5943456 -1.7789947 -0.4568274 2.449198 -2.2329319 1.9775584 1.6221539 2.2373106 4.4866405 2.8351214 -1.561745 -7.2419653 -1.9770834 1.8903115 -1.8630713 6.560744 3.9443533 0.6408529 1.2658973 6.0839176 0.061353106 -6.7524323 3.618491 8.760875 1.4043123 1.6451099 0.033195183 5.9950356 4.203594 0.83155763 -0.705543 0.9465873 3.7230787 7.8772573 -4.249443 -3.0808756 5.419603 -3.2019305 -0.15422434 3.7656837 -0.45501226 -7.974584 0.9222709 -0.9537362 0.029776141 7.150999 2.544963 1.3664136 -3.0832863 -2.1856534 -0.50796133 -5.902749 -2.5515773 1.1177087 -6.7919364 8.901363 1.7021599 -1.939668 -0.86581075 -0.5408617 -0.9834496 5.5429096 -2.0959263 2.421809 -2.2920706 6.4173055 1.3196325 -1.3321778 0.2784003 3.2269733 -1.6940665 -2.5742557 -0.3017461 5.5175934 -0.78007984 -3.004676 1.8106141 1.9465383 -0.088704705 6.5636144 2.1557431 0.4917168 -3.6759486 -2.8710186 0.83147204 0.647334 -1.0059412 -1.6345332 -0.66940707 -0.8882154 -3.0093274 0.7344574 1.2585876 0.70716655 2.2425916 2.1422112 -2.7906656 4.08413 1.6792761 2.2760363 3.2055113 1.2805662 4.248595 4.2002635 0.7459099 -1.9964852 2.0482779 -1.2507503 -1.5816574 -0.62527156 -4.0082183 -4.769615 -0.097677976 -6.794271 -1.4698421 -0.7386485 -2.208506 -1.0259727 -1.5571855 0.34005237 5.0640087 -1.1115769 -0.47471887 -1.3049006 0.023868322 1.8354319 1.8461009 1.0144994 -0.8000525 1.6030511 -4.425659 -4.3639603 1.104407 1.4940389 -2.1618469 2.7124157 0.7249016 -3.169138 0.40885827 5.1529603 3.0526078 1.6005175 1.390667 -3.9016993 0.56668717 2.6240797 -5.317209 1.2981019 -1.1371012 -0.5849215 -2.708239 -2.5008848 2.1610737 -2.54646 -0.5191886 1.8215356 -0.5620246 0.9545978 -0.99595577 1.8208996 0.3250336 0.65370697 3.1395335 5.8631005 0.2476614 1.0987015 -1.0231493 -1.438898 -2.0477116 -4.0104003 -1.9742534 -1.4791262 2.0869448 3.6122584 -2.1936796 -0.8596082 -0.2663821 2.111526 0.23307031 2.1372488 -2.0861204 6.557645 -3.992184 -0.6040112 -4.53905 0.09167463 0.68447393 2.0285034 2.130094	3-(5-fluorouracil-1-yl)-L-alanine is an alanine derivative that is L-alanine bearing a 5-fluorouracil-1-yl substituent at position 3. A more potent and selective AMPA receptor agonist (at hGluR1 and hGluR2) than AMPA itself (Ki = 14.7, 25.1, and 1820 nM for hGluR1, hGluR2 and hGluR5 respectively). It has a role as an AMPA receptor agonist. It is an organofluorine compound, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It derives from a uracil.
6400641	-1.0415235 3.852103 -1.8435117 -0.7287651 2.3772478 -2.6522245 -4.405558 2.0145073 0.22118643 1.4401515 2.0037184 -3.4575052 1.1067147 5.4190035 1.7999803 -1.6301397 0.2586466 0.68464476 -5.9443903 2.0475745 -2.4753585 -0.40847918 -1.4104859 -1.9690316 -2.8815792 -0.3648279 -1.2023978 2.1034465 -0.819564 -2.015374 0.17800999 1.0812278 2.1879747 3.3994818 2.379406 2.0545022 0.83280975 1.5407271 1.5423921 -2.3303905 0.25628015 1.3833729 -1.2617888 -0.8598764 -1.6553336 -0.31867057 3.5563138 -0.6452026 0.9908174 0.44588467 1.9124727 -1.1968918 1.0654259 1.6608604 -0.6424257 -1.2269994 0.08531469 -2.443853 -3.3176982 -1.669317 -0.9553756 0.19696918 1.1090314 1.539325 -2.0712852 -0.38527453 -1.8760766 1.6803534 -0.8774399 0.979857 -0.24425991 1.3936067 -3.1256542 -2.6489062 -1.8011037 1.6952859 -3.0885065 2.7197988 3.2789292 3.577243 1.156628 -1.6165758 2.1134865 1.9144827 -2.4614396 1.5482688 2.1736684 0.64823097 1.8101127 -2.1309056 -3.628981 -2.3608286 -0.35926947 -0.123726815 -0.3946442 0.7637888 -0.21638638 -0.5141298 -1.5768179 0.30796927 -1.0878334 -1.5459144 -2.2852073 -1.2041929 2.675696 -0.6779024 2.4505727 -0.592273 -0.5906534 1.9954652 -1.5436637 -1.9029689 -2.3470356 -2.456124 5.7814393 -2.3403752 2.865034 1.3808703 3.0260777 3.7596016 2.841063 -1.6967822 -6.5569634 -1.0665412 5.009397 -2.1582732 6.1018553 1.1720254 1.1720488 2.0414593 2.57326 0.43442836 -5.0552306 1.6840369 6.290315 1.4203776 -1.898408e-05 -2.6005075 3.5039291 4.9769254 -0.2726591 -1.9891882 0.5297266 3.699341 3.8135216 -1.4683747 -1.2029799 2.4161294 -5.432407 1.0003215 3.8271744 1.0882425 -7.758248 -0.64538836 -1.2588894 -1.1619184 2.9628909 0.812513 1.249636 -5.516109 1.049637 -0.23787442 -4.3247004 -1.8900783 1.9100369 -4.869591 4.3572025 1.4953586 1.1513047 -0.33081132 -1.6065366 -3.6452982 4.5208397 -2.0859876 2.4942186 -1.3314972 1.0757296 -0.9353479 1.818919 1.5926516 1.6651677 -1.860144 1.0263104 -2.2037096 5.255502 -2.4375358 -2.701883 2.1716397 0.3681622 -1.5086591 8.51625 -0.24505034 -1.6809713 -1.7122061 -2.794491 -0.18197231 -0.73741096 -2.3043334 -0.16371326 -2.0193043 3.358636 -4.021917 1.6215647 1.2107071 -0.0827319 3.2393177 0.48292065 -1.1414597 5.0724893 2.1621475 0.07307209 5.78803 3.096216 5.2858653 3.851491 3.1439724 1.1364827 4.248018 -2.463641 -1.0141029 0.873548 -9.070571 -3.469782 -1.8433611 -4.7739325 -1.0936215 2.9834092 -5.115795 1.6628554 -3.2007504 -2.2897582 3.4527893 0.23714587 -1.7860228 -0.19166122 2.2537813 1.3308176 0.2429231 3.3467395 0.96854067 2.7508767 -4.693465 -2.5577893 -0.5574825 0.23207505 -1.0913014 3.4413822 0.7856428 0.5049846 1.1934301 2.2807698 0.8457964 2.5884178 0.39310312 -1.8691663 2.254246 1.6967565 -4.610523 0.4667626 -3.1292048 -0.92051077 -1.2580627 -4.3698997 3.2128289 -3.3963888 0.3019881 -1.5851511 0.8478162 0.8940846 1.9275705 0.122697435 1.7630427 1.4173136 2.9332528 5.3998337 -3.2008004 3.590188 -0.2066018 -0.81155944 -1.671593 -0.15082648 -2.9874854 -0.5834717 2.6924558 1.4724454 -2.831359 0.85514176 -0.5388204 0.21965885 -3.41503 1.0811834 0.16818431 2.6807346 -1.6485282 0.03618539 -1.9476662 -0.038792074 1.7715653 -0.82608825 -0.048912883	Zarzissine is a organonitrogen heterocyclic compound that is 1H-imidazo[4,5-d]pyridazine substituted by an amino group at position 2. A guanidine alkaloid isolated from Anchinoe paupertas, it exhibits cytotoxic activity against human and murine tumor cell lines. It has a role as a metabolite and an antineoplastic agent. It is a member of guanidines, an alkaloid and an organonitrogen heterocyclic compound.
44140604	3.1824846 15.562777 -9.462208 -7.7592382 1.7548115 -9.938641 -17.698494 7.7084556 -17.921124 14.182924 19.798138 -19.584751 5.5088124 19.661386 10.746767 -14.272371 5.4776707 1.4793148 -23.680103 9.551508 -9.692401 -7.6902328 -0.46397483 -14.413435 -3.0834513 1.0708216 -4.902254 12.613977 -3.478739 -19.002033 -1.9588863 0.88915265 1.1050886 13.785604 7.6642814 10.81797 -0.0014023185 10.999075 5.869694 -0.8103974 -2.3369749 3.8177423 -0.74170053 -11.261999 -2.3403602 2.058393 17.839296 -12.299138 -2.3383815 5.567909 18.425303 -1.9250023 8.637584 13.326601 -3.1388917 -0.41884613 -4.489875 -14.220603 -11.60109 -2.0726275 -0.99181455 -5.835816 0.4599815 12.068022 -5.357596 8.218239 0.42672455 1.6053073 -4.143207 4.431854 2.459824 -1.5345078 -12.28464 0.27571696 -7.6116 -4.6910458 -11.0921335 17.601727 19.452812 11.692342 3.0968602 -9.43366 3.71046 6.6201725 -0.5232412 0.068605915 3.8166037 0.41758087 20.25106 -7.2147346 -4.1981516 -11.768687 -2.0998564 0.73652977 -0.40013397 5.567554 3.2046118 -3.5711663 -2.9021046 3.7674181 -4.7156687 -18.837418 -12.154129 -3.6844559 2.9290016 5.6667514 3.9517784 -7.847454 1.7077607 7.9855213 -13.645268 -1.891564 -19.226326 -11.6864395 12.15264 -5.089369 5.0200334 9.623577 1.4494491 19.561798 13.033474 -6.748673 -10.069945 -5.841322 20.147339 -20.355736 20.454681 14.57774 -0.8209411 10.943387 16.833317 -2.5490105 -23.409906 10.299646 21.400259 6.9144554 -1.0422797 -11.65143 7.3201823 13.066528 -9.762357 1.0888963 -3.6035812 9.60295 21.129892 -14.015515 -3.2296286 7.683769 -14.608274 0.8600948 15.421124 -11.606643 -27.947477 7.6176333 -7.635699 -9.075514 8.505565 2.453062 6.587371 -21.185156 -2.4568834 -0.13551351 -15.709702 -6.118182 18.751457 -6.2157707 24.374826 17.580814 -6.9964995 -1.7189853 4.5947948 3.0210366 16.597147 3.8870945 6.137309 -6.889331 18.304987 2.7399206 -14.881141 1.9548035 13.187715 0.3868589 -17.020878 -6.3275604 8.55949 0.3858999 -19.090939 13.56134 -3.2164545 -3.9694815 20.190508 0.8561669 -0.89651513 -1.0571988 -6.1018596 -8.620216 8.652767 -1.2489674 -3.009414 -1.1227398 5.9203467 -20.283222 -0.2925585 8.132063 0.06948112 1.8100078 3.4358816 -6.81378 13.380672 7.281711 -8.190345 22.881527 17.169533 8.161139 17.987268 7.7539682 -3.0334485 8.588195 -5.221293 -6.916087 2.0986557 -22.297997 -15.797779 -7.0403996 -20.08173 2.6513333 19.691479 -10.094836 7.225647 -11.612467 8.561156 21.866251 5.2049007 -10.9955435 -1.8334446 4.2913237 -7.637329 0.63085455 2.850845 -3.7101798 4.033055 -13.499456 -7.7534904 0.9491364 -5.670951 -5.3073196 13.743469 1.4445767 -12.958839 7.855197 6.919353 9.2499275 13.719979 1.0651861 -7.856841 -2.381703 11.103904 -4.621968 0.51454794 -22.981258 2.192752 -8.26895 -17.03531 11.19484 -10.084295 4.661842 -3.8975694 1.0021108 7.0124803 16.575197 3.8145263 -3.7263896 9.019538 17.18096 22.58602 -9.871916 7.217538 13.223221 5.973776 -5.7203827 -17.355196 -12.737268 -5.8756013 18.22222 7.5099993 0.37334847 14.917584 -4.077773 7.47604 1.678087 5.951883 4.0572114 13.287338 -6.7324195 7.996257 -13.895853 4.7839675 9.30825 2.9832473 5.1580215	Ir(Cs)2(acac) is an iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one units. It has a role as a fluorochrome. It is an organoiridium compound and an iridium coordination entity.
7520	-0.76458544 2.437875 -0.57108504 -0.91535646 1.7001251 -2.5848942 -3.8106568 0.12634298 -3.467488 1.5051671 2.332347 -1.614101 0.7330449 3.156961 2.1284487 -0.6228608 0.8271642 -0.14013259 -3.4852526 2.4344895 -1.9050441 0.27116525 -0.65497464 -2.7048664 -0.045065977 0.46347255 -1.1006191 3.0018482 -0.692125 -2.8313463 -1.3798068 -0.3807175 0.40970373 2.2410579 0.37655896 1.6973767 0.25223327 0.80496275 0.42567647 -0.16420785 -0.85072714 0.9712446 1.9809573 0.7097487 -1.9268838 -1.6253331 3.6886315 -1.8909323 -0.18668292 0.60666543 2.7275443 -0.5696554 1.2778835 0.78592724 -0.915636 -0.90286726 -0.35253438 -1.9126301 -2.4808185 0.16699636 -1.1133456 -0.5489155 0.44403148 2.5654032 -0.7654818 0.84509593 -2.1454306 -0.18196444 -2.2266853 1.1196277 -0.57111526 1.6739972 -1.146162 0.62985605 -0.6179631 -0.14318044 -1.4717177 0.7839481 0.8501509 1.6809789 0.74624205 0.2752455 0.9867584 0.56912094 -1.7680686 -0.63352823 0.7284925 -1.8264794 1.9750184 -0.031097531 -1.044323 -2.2209282 0.39363223 1.2487679 0.7319204 0.07620457 -1.3086392 -0.15566713 -1.9873784 -0.16665584 -1.726317 -0.24195538 -0.20750314 -0.27020502 0.74595034 0.8396573 0.48166412 -1.4401544 0.40169948 1.403082 -0.6142978 -2.8420928 -2.8596258 -1.4362192 0.89198023 -2.1806293 1.8603721 1.0311482 0.44924763 1.5753813 -0.18834746 0.2719285 -1.041092 -0.41536614 3.5822363 -2.5082085 2.0189593 1.2043074 0.4287188 0.009556374 2.2007575 0.076578036 -2.7780206 1.7344583 0.8545274 1.4605099 -1.7857169 -1.9664524 -0.8029723 1.7425388 -0.762957 0.5035645 0.22345498 1.8034713 4.451424 -1.628506 -0.28073475 0.71864104 -2.8776221 1.4550693 3.4655554 -2.5298088 -4.4695807 1.2491693 -0.94349724 -0.8886168 -1.0044531 -0.54244006 0.72473454 -4.0136185 -1.1359063 -0.13810399 -2.062689 -1.3117177 1.4071113 -0.53052723 4.1913886 2.7065058 -0.98875284 -1.3762587 -0.7333337 -1.2251688 2.0131412 0.3746287 2.0900645 -2.2917702 2.4027536 -0.25460112 -3.3053203 -0.7817341 3.76555 -0.024359554 -1.2580312 -0.29041976 1.8368905 0.7952689 -3.7110646 0.37842834 -1.2257398 0.12302101 3.27331 -1.5593094 -0.6326455 -2.564197 -2.188107 -0.9864619 0.10446635 -0.5029154 0.555419 -0.7330125 0.8507572 -4.2942653 0.61620253 1.0795633 -0.44040006 0.10982463 0.30577868 -0.9140134 2.8430896 0.6442229 -0.9387219 3.3434832 0.94955134 1.3580277 2.2959192 1.5543493 -1.9835603 1.8373597 -0.59977555 -1.5323839 1.1535503 -3.4408271 -1.7785567 -1.5921109 -3.8943708 0.849964 3.2041013 -1.5354599 0.3296522 -1.1304272 1.5463003 3.7738965 0.8360381 -0.99320424 -1.0594745 0.5209194 -1.6292099 -0.050470013 1.063441 -0.11894278 0.35059977 -1.4340483 -0.0416106 -0.4208175 -1.2941759 -1.2207147 2.4538443 -0.95605356 -2.0452242 1.5032192 0.22599487 2.7101152 2.075615 -1.3616447 -1.4409099 -0.057801522 2.1941612 -2.0348 -0.4786963 -2.3769631 -0.30124083 -0.19599125 -4.404418 0.101542205 -1.9768705 -0.43391344 0.02381055 0.5521196 1.5180098 2.9604023 1.1543078 -1.6079433 2.1399407 4.1223164 4.229595 -2.9008937 1.9798033 2.1658428 -0.2045908 -1.6521325 -2.7921984 -3.8249826 -2.6873636 3.3659406 1.0948511 0.37926963 2.9551535 -0.6295959 1.6296983 -0.061604664 1.8741416 1.7894791 1.8244544 -1.3154309 1.0603994 -1.3049197 0.44232303 1.2342827 0.17427835 0.6986029	Thioanisole is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group. It is an aryl sulfide and a member of benzenes. It derives from a thiophenol.
25229584	7.511731 21.781971 5.5163035 -11.348592 9.271744 -27.702276 -3.637748 20.260256 1.6800177 15.168084 18.02445 -20.57402 -0.10577519 4.6862493 3.8189948 -11.044406 5.8930483 3.9997308 -38.916378 13.08251 -23.177834 -21.095552 -18.500465 -27.149681 -16.996256 14.000143 4.7552524 23.609146 -11.710918 -17.693392 0.48719323 -4.208978 3.7027094 19.799896 22.770987 12.437757 -0.74606454 31.028954 -1.4466008 9.948086 -14.752626 -6.5113134 -5.1686115 -9.112065 -27.079708 -0.44292524 4.6941266 2.6454751 -2.811644 15.286589 25.27839 2.699954 16.297182 15.829984 21.855764 -11.109612 3.9373958 -2.4110956 -6.7050424 -14.895818 2.4582825 -20.844015 11.84748 26.122177 0.06527864 -0.76886314 4.166411 1.16081 8.035007 2.7198517 0.49793494 5.6266623 -23.917656 14.65653 -1.9191742 2.7818975 -18.561317 13.411214 6.38564 7.3310385 -13.913044 -11.746386 -0.5620139 14.7609005 4.141305 -2.922362 14.599054 8.952072 25.093662 -15.231699 -2.2232609 4.6508713 12.498715 3.4479554 -5.3235235 -2.0549703 15.873578 -3.7005322 10.310121 9.709967 14.484941 12.816554 -15.874071 -2.4475124 -8.829965 1.9849429 3.170316 0.9396954 10.795422 29.55218 -20.912592 1.580822 -18.621609 -3.5148678 14.797895 -3.6586275 -3.1156712 5.3024645 17.301489 21.388708 26.367373 2.0590992 -31.339998 -1.759682 13.826901 -32.818336 33.72739 22.726778 -2.3729749 25.339952 22.441103 -5.54331 -20.895866 23.229836 32.249725 -1.6550317 12.006623 3.0612335 37.800526 15.753681 -7.0972953 -4.003476 4.520581 20.768871 35.771996 -34.7182 -11.68075 34.713486 -29.882732 5.638979 19.364136 0.44842845 -27.936203 6.217138 -13.09931 9.604238 24.95716 28.80481 35.80146 -12.562899 -22.207232 2.819865 -27.085732 -15.839772 14.716422 -9.882205 34.38204 19.834148 -19.311743 3.9609737 9.993094 18.576715 11.665122 -5.5626884 -0.5318502 -6.7543225 35.6638 13.340751 -13.123676 -15.069571 3.3431473 -1.8184261 -10.933899 -0.7423447 21.93717 6.0670586 -4.3694177 -3.9365432 6.773098 6.0894914 17.870293 21.561514 0.97756684 -5.3853135 -6.2710004 8.720988 3.3321118 3.0126915 1.9643664 -1.1092851 -15.234411 -11.715908 15.2727785 18.456623 4.0966206 -4.3513246 3.2093194 -2.855373 11.280337 13.720038 0.76008666 3.5120423 5.6189666 -4.8432503 1.977516 11.20393 -12.834267 6.2278724 19.634686 -4.557644 -6.5843263 -2.504742 -12.9185505 12.271975 -31.425547 -7.543836 -9.99655 2.3811488 -4.515835 4.325601 -0.41227207 13.756286 -12.798612 -9.164115 -0.85486716 2.700047 27.023352 -3.2046452 -7.415299 -3.483888 5.3890967 -2.6810641 0.8367878 -6.7166076 14.31147 0.29946595 4.0757165 -11.259713 -7.294642 4.7372856 19.446175 6.982847 3.4228961 2.176251 -1.9558965 5.7388563 9.308996 -26.646906 -11.311912 -7.2637663 -2.270488 -15.150472 -4.67798 -6.324502 11.067815 -4.2351894 8.917776 -3.7954807 14.745554 -9.474525 -5.237746 2.6035166 14.83046 0.5178727 21.31924 14.859035 -8.126332 -17.119932 5.5401163 -1.6545781 -3.2293012 -7.2281766 -10.048447 -2.275403 18.536379 -6.568287 2.2315848 -6.9352727 14.35034 -1.2104688 21.433641 -2.482806 18.940401 -5.2634006 5.6777024 -23.502165 4.010692 7.487959 10.626335 12.411204	3-oxodocosanoyl-CoA is a 3-oxo-fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodocosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It derives from a 3-oxodocosanoic acid. It is a conjugate acid of a 3-oxodocosanoyl-CoA(4-).
443586	-1.829337 1.5708433 -1.3256792 -2.2653923 0.29734823 -6.103208 -1.9687653 1.4024736 -2.543057 0.7457251 3.798263 -5.807135 0.94666314 3.2811778 2.6971188 0.11341263 1.0432285 -0.40427628 -6.6416354 3.4653678 -2.84126 -5.032368 0.44424725 -4.256332 0.8403552 0.8488435 -0.10589932 2.373193 -2.0766149 -2.661168 -0.7327245 -1.8485781 2.186595 3.2752717 -0.13937698 2.34816 -0.55232096 1.5990964 0.05702892 1.1765435 -2.9017751 1.0384674 0.25488955 -2.6159706 -0.8344562 -0.26614395 3.087405 -0.7546626 -0.09189451 4.528656 3.2328813 1.0832863 -0.027833745 1.1309577 -0.54567933 1.9499923 -2.8340333 -0.6885024 -0.57445174 -1.3334713 -2.896903 -2.2320664 1.341279 1.9742794 -1.3919243 -0.02517137 1.661041 0.92786556 -1.8716242 2.4626138 2.8605354 2.7603092 -1.5017358 -0.04739588 -2.588918 -2.6455693 -3.2867064 4.363147 2.9428349 4.349306 -0.12786092 -2.6376805 -0.787349 1.0756497 1.2832808 -1.9575834 -0.19549611 -0.04531595 5.415894 -0.5819026 -0.89791125 -3.8931015 -1.7034445 1.7973491 0.21132901 1.3351758 0.5908081 0.13178258 -5.005933 0.15579975 1.6832285 -2.8952188 -3.9311187 -2.0243585 2.5437875 -0.48301843 -1.6662669 -1.31236 0.018323623 -0.81303877 -1.9923383 -2.9077985 -1.8016107 0.13279042 3.3052976 -2.6274683 2.1870146 -0.44740024 0.8839585 3.9802244 0.96046376 -0.4959479 -3.8010972 -1.7843575 3.5555298 -2.7915084 3.021182 5.088759 -1.6112648 -0.7245807 2.2913413 1.0665482 -4.3365717 -0.47136265 5.459097 2.04272 -1.8009479 -1.4964962 4.5689054 1.5222948 -2.1256037 -0.56884485 -0.37539062 2.5022573 7.492671 -5.157073 -1.5619504 0.7785814 -3.3294168 1.3109348 4.401136 -2.1406085 -6.986511 1.4331809 -0.8549671 2.5630682 4.7243824 0.9537785 -0.050462887 -4.165443 -1.4849132 -0.6264303 -0.77672225 -2.1050692 2.6965215 -2.9586654 7.2684903 1.9257106 -0.6018568 -3.2427156 -1.5016333 0.9935701 4.0031867 -0.4929517 1.1621584 -1.5934489 4.5976453 1.5972501 -3.516589 -0.38772836 3.1289864 -1.6864073 -5.866172 -1.3343251 3.738681 0.5354068 -3.232547 0.6287284 0.6511778 2.1192212 4.5408125 0.5611776 1.3484561 -1.1678367 -4.1626115 0.050807536 3.1001863 -0.035235144 -0.68073946 -2.4403682 -0.5564548 -3.7414837 2.044048 1.2922505 -0.9025552 -1.4929858 0.3693122 -1.0092953 2.8397796 1.8309058 1.1542547 2.7621536 -0.49672323 0.27876157 2.9805093 0.6279422 -2.472748 1.839514 0.97369087 -1.6389248 0.5731672 -2.7261803 -3.6285706 -0.40387908 -5.69094 -0.3308498 0.94608897 -0.4499706 -2.4306078 -0.93226635 1.8720814 6.002429 -0.16507146 -1.6071944 -1.5675063 0.8163296 -0.7314132 0.90738356 0.5967127 -2.039695 0.6388887 -1.3543528 -1.5758346 0.6909623 0.82303625 -2.2881503 0.0072442666 -0.8084487 -2.0154893 0.7447185 2.3146758 4.4955277 -0.4558496 1.7053057 -2.6985912 0.20886394 2.0414686 -2.8419764 0.7888218 -1.8300798 -0.5323946 -3.4596846 -2.3878648 1.5900002 -3.3572383 -0.5225224 1.5725644 0.96704656 1.507818 1.0506893 0.01673758 -1.1284589 -0.30280563 5.7269654 5.309022 -1.7032701 1.2019982 1.7196921 -0.11101113 -0.9916249 -4.219814 -3.8947515 -1.487843 2.8171585 4.6960373 -2.9802303 2.0430906 0.7027836 3.6267405 0.21599063 2.953438 -1.4967391 3.3000977 -1.8291163 -0.6193546 -4.288584 1.2152923 -1.6476912 1.9562695 1.5752891	(S)-3,5-dihydroxyphenylglycine is a glycine derivative that is L-alpha-phenylglycine substituted at positions 3 and 5 on the phenyl ring by hydroxy groups. It is a member of resorcinols and a non-proteinogenic L-alpha-amino acid. It derives from a L-alpha-phenylglycine. It is a tautomer of a (S)-3,5-dihydroxyphenylglycine zwitterion.
86289137	4.799742 12.372397 -1.8550248 -0.39337596 -0.5779995 -13.460625 2.1016417 6.6031075 11.06735 4.0077724 7.7676845 -7.671639 -3.4761257 16.362862 3.979786 -1.153242 9.585635 -1.7783152 -24.358057 14.357508 -8.133083 -14.194101 -11.720564 -2.9503522 -10.531319 -0.09041275 -1.133016 12.641196 -1.4563686 -9.948859 1.6660886 0.4857555 2.49128 10.5763 16.40273 2.3622208 0.5706277 9.781595 -4.0092654 -4.9954724 -6.486893 8.988116 0.92762375 -6.9966035 -6.7633624 -0.47664306 3.7232955 -0.074614465 2.4585664 7.1056376 11.2194605 -7.936676 6.6529903 4.891016 10.26677 -2.283473 -3.7667062 0.50829923 -10.162622 -3.7260716 3.6131907 -2.9842846 3.9183078 13.020334 -6.3213563 -1.3384224 2.6757321 6.2583838 4.531786 -3.4721801 -0.22900003 3.8158157 -14.455645 4.923513 1.0784316 -1.6267104 -14.989372 11.136525 4.9798613 7.4072995 -7.560867 -7.1108947 0.44041854 5.7203903 -1.8529235 -4.1437173 9.346506 0.036732018 11.0057955 -7.444699 -3.2550583 1.3786039 2.514448 2.2010107 -5.4817266 3.2517736 8.996632 -1.0726514 4.0553923 -3.704137 5.7617393 -2.2766714 -12.809685 -1.5568095 7.727303 1.6792315 1.2736777 -7.336595 -0.10386369 12.377389 -10.780199 -0.36844543 -0.55844516 -1.1990163 13.41212 -5.5824995 -0.2755325 -0.3891018 9.26549 6.2195168 8.938387 2.3085694 -16.32124 -2.1544962 9.590342 -17.484676 18.139347 6.5824575 -5.0351124 12.249874 5.411509 2.6040626 -17.781893 14.931682 20.784445 1.966789 11.483186 1.4094914 14.159382 17.028238 -1.0337526 -2.922008 -2.099667 5.384499 18.588062 -7.612739 -6.081379 18.881508 -12.988602 1.2954494 8.605098 4.0384817 -19.624441 0.5207522 -2.452059 3.8876336 15.172693 11.34765 11.628155 -8.593079 -11.450595 -0.4081212 -18.772602 -0.35882252 2.613374 -7.970463 23.86936 9.56536 -13.610126 -4.2276125 7.6182313 8.925123 8.890592 -3.2168548 -2.4977453 -4.13785 14.238469 9.938696 3.9195333 4.5341864 -5.135765 1.4482684 -5.788354 -0.05780322 5.80094 -3.8378487 -1.4376085 -2.054559 1.3994408 -3.1098409 7.9673758 6.7586155 2.859956 -1.8127587 -0.71794045 5.8561177 2.6269498 -5.439263 -3.2328336 2.248418 -2.509515 -4.7597365 7.3403907 11.992121 7.5152054 4.795114 1.0593678 -3.3500404 4.896671 9.660797 4.1236773 0.9662125 -5.8982105 1.5974891 -2.045013 5.40115 0.95674306 5.76443 3.4157152 -2.9218528 -3.9001172 -9.440058 -3.5402925 4.2882953 -7.1539545 -9.953694 -5.4761767 -1.6781496 3.4285464 -1.8932047 1.5813406 7.2258844 0.55800635 0.5685985 -4.6501045 -0.42127922 8.018348 -1.3698761 -6.876167 -6.9794235 0.8673663 -4.345849 -4.937268 -1.565827 5.4421988 -2.2397912 2.415442 -3.2543266 -1.8546903 -3.36925 4.851921 4.842276 1.8577622 2.3606033 1.4309056 8.321903 0.04886474 -13.978528 -3.0990057 1.394225 -6.289506 -1.8456585 -5.4941244 0.092207514 -0.08025466 -4.2877374 3.6963334 0.33878022 3.7147226 -1.1632593 3.1608086 1.3723426 4.000017 -4.3581214 13.631297 4.1294975 1.6418442 -7.3323565 1.3336304 2.0971012 -0.95275027 -7.9625664 -5.956939 4.388609 5.2766523 -11.556382 -3.6974974 -4.275972 8.521296 -0.5260241 1.0839822 -9.053211 16.171946 -5.5682764 -0.11564639 -11.417264 -5.4349275 0.7273271 2.2537963 7.1863713	DTDP-N-hydroxy-beta-L-evernosamine is a dTDP-sugar having N-hydroxy-beta-L-evernosamine as the sugar component. It is a dTDP-sugar and a member of hydroxylamines. It is a conjugate acid of a dTDP-N-hydroxy-beta-L-evernosamine(2-).
13003	1.2599962 0.869038 -0.7360207 -0.083481595 -1.330337 0.63453746 -1.1432159 -0.5405549 -0.9352927 0.59907013 0.4115024 -0.6136583 -0.8713264 2.1411352 -0.5591156 1.609714 2.6979365 0.5203971 -0.9071469 1.5896015 -2.0044222 -0.29525 -1.1130283 -0.90210354 -1.293373 0.71571195 -0.25029334 2.3867943 -0.13699546 0.20766567 1.0329022 1.0842394 0.6060704 1.5474414 2.4691262 -0.92313623 -0.3724667 -0.16784741 -0.81926703 -0.54147434 -1.2927954 0.83729976 1.2075539 -0.26833516 0.5569463 -0.5176057 0.5582402 -0.5038339 0.1025698 1.0203259 0.5423644 -0.627919 0.38413543 -0.6450139 -0.058380112 1.4483205 0.17629954 1.2140228 -1.5262195 0.24853858 0.7085375 -0.5583524 0.10653925 2.2663555 -0.110139385 -0.35990697 -0.37580362 1.6946617 0.7524222 -1.5051861 -1.0229511 1.630018 -1.2704935 -1.4424843 1.0214465 -1.9265501 -0.641585 2.7408519 1.8027223 1.1734414 -1.4690351 -0.8861742 0.022059321 2.1322083 1.7959207 -1.9054964 1.0667709 -1.501865 3.8894517 -1.8908291 0.00074741244 -0.43179542 -0.98689353 1.0451282 -1.3392391 2.358796 -1.5860581 -0.2671854 -0.20015255 -0.14731902 1.0878528 -2.9272928 -1.9245193 -0.2981491 2.489626 0.5888195 -1.4030659 -1.2031808 -1.5805738 2.143994 -0.9433284 0.029832907 0.6243432 0.07026863 2.4438977 -2.8788254 0.25644812 0.1539165 1.59622 1.3494627 -0.42198992 0.79800093 -1.6753155 -0.85737854 2.2607932 -2.7284837 3.3001468 0.47878647 -0.30776882 2.3238904 0.9646472 0.34119084 -3.7625992 2.3533278 3.1382287 0.5675556 1.6500546 0.24437004 1.3533301 2.361044 -0.74204695 -0.7324198 0.5004759 2.056561 0.3823497 -0.24094999 -1.3089391 2.9024284 -1.1548353 0.90905195 -1.3087578 0.7917271 -1.7621362 0.06824036 -0.23028703 -1.4976168 1.8867456 0.33559063 1.5570457 -2.0040812 -1.5387592 -0.026262775 -2.8026228 -0.66049176 -1.2193598 -1.5090685 2.4887297 1.308971 -0.13966817 -0.7339648 -1.1980023 0.7446716 0.79142016 -0.51415086 -0.33670074 -0.35210848 -1.4058477 1.9163572 -0.57219696 0.85426986 0.18750197 0.3219763 -1.1214447 0.36763582 1.9236939 -1.6765834 0.4995037 -0.002800271 -0.03318911 0.48096156 2.1517437 1.5688672 1.7461402 -1.1806965 -0.86746496 0.27146274 0.2420398 -0.6779607 0.01227944 0.82249105 1.8220785 -0.11042101 1.3022465 1.6099693 0.5974527 1.6793876 -0.11203223 0.37976888 -1.0592508 1.8321248 0.86692655 -0.20795241 -0.09840321 -0.09261046 1.9409665 0.7108669 0.8529007 -1.8925574 -1.855442 0.3195722 2.0562732 -1.3222247 -0.6295796 -1.467795 -0.30182815 -1.562305 -0.7121045 -0.99146444 -0.69714004 0.4569202 -1.6901 -0.7243016 1.1729388 -0.1463801 0.046895787 0.8604262 0.11613885 1.1347702 0.13559401 -1.0145019 -0.28511205 -2.180622 -1.6839886 0.7689007 -1.4122999 -0.08230706 1.298469 1.1626973 -0.44975412 -0.3487451 1.4807135 0.82119966 0.66056085 1.2018746 -0.8893108 1.7541138 2.0274186 -2.9719772 0.3187217 -0.6792463 -3.1259415 0.80523014 -1.9874817 0.09617059 -2.9974475 -0.69124067 -0.32954574 -0.7634479 2.3477156 1.3827963 -0.26537228 -0.6281074 -0.8029676 0.638293 1.4238104 -1.9788233 -1.3259752 -1.3549399 -1.4218018 -1.3645064 -2.860929 -1.4057149 -1.3959591 0.64669544 -0.011189789 -2.5756233 -1.5781106 -1.0548917 1.9639429 0.3474096 -0.12511069 -1.6394312 2.5150726 -0.110103205 -0.43128198 -2.5057642 0.20826447 -1.3730278 -0.60403335 1.2784717	2-methylpyrrolidine is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a methyl group at position 2. It has a role as a plant metabolite.
53493583	7.194727 4.8514967 -0.6112218 -2.5976403 -7.2549887 -4.4711967 -4.523757 -1.8457083 4.850821 10.576593 12.142775 -10.316277 -4.4069924 14.378236 5.3661876 0.85874945 19.032347 -3.7849407 -12.81364 6.214893 -4.3140035 -17.13231 -9.153001 1.564469 -10.99656 4.0306554 -0.7098087 19.144476 -0.64202964 -10.593658 3.040434 2.577167 -2.4292588 8.806611 14.350931 0.17906943 -2.0012193 6.505171 -6.4101906 0.052446783 -10.05149 6.2209945 19.984495 -5.9068537 -3.5336916 -0.67246264 1.4539065 -0.98031706 -3.2219634 5.3410625 7.6838307 -9.139743 5.6957664 0.8613043 2.4761498 13.90559 -0.72322005 12.087944 -1.7462691 -1.3467938 11.134804 -10.577882 -3.9055054 18.836819 -6.4035654 -6.551288 4.15262 6.007739 2.2094142 -6.056321 -8.4335165 0.18529733 -12.219939 -2.2800772 7.1358423 -5.7575684 0.7079418 14.164621 5.1425467 6.7627883 -3.5836253 -2.6171474 -1.9715472 10.498627 3.4080112 -7.0319886 3.4130166 -6.668127 13.504751 -3.1128464 6.911395 -2.7116704 -5.7064486 3.231696 -0.36807883 7.9915314 0.28510562 5.4270606 -8.911293 -5.64944 2.326009 -13.800617 -7.154324 2.3775024 7.6942396 8.886116 -9.704707 -11.960382 -5.362283 12.386984 -10.967249 7.5833974 4.5705447 -2.805394 10.431593 -7.4409547 -0.26322743 -2.6796734 6.9498835 11.690971 4.202946 5.6861887 -5.457446 -3.3809106 12.43482 -14.57085 12.182253 2.720782 -5.1533947 10.13426 -0.30600592 2.8605914 -13.665769 3.155603 11.763964 7.091988 4.6544256 3.4168284 13.86955 10.41592 -9.004057 0.08558247 1.7569231 4.678335 3.2078123 -10.079546 -11.344725 7.092417 -4.4450006 -0.9803404 -6.881097 -3.1125474 -9.332729 3.7701392 7.964192 -1.5677171 6.565523 6.520241 11.20787 -5.8631535 -5.921434 2.5768247 -7.655782 -3.354667 -16.739191 1.2746282 15.277807 4.45381 -9.633162 -5.445986 4.2712245 9.016169 0.23192047 1.5317649 -3.9880981 -4.0308976 -0.63114774 9.944845 -3.175386 3.5996358 -7.0519466 4.671694 -11.277255 0.0726099 7.3778205 0.94464374 -9.05422 3.1678047 2.6219666 1.3653476 10.995412 6.3595734 5.6876826 -9.591447 7.3421125 1.4439186 10.87974 -2.3293605 2.7653282 4.0271425 3.2735963 4.921812 6.4999094 12.382865 4.5036774 5.6683154 9.366233 -1.6239086 4.233994 7.6540985 1.4639561 -0.26749092 -9.973716 -9.566567 4.907277 1.384477 -0.20044746 -3.2761893 2.685306 4.2366686 7.686301 -7.033152 -7.920071 -0.4230902 0.06809731 -12.92941 -3.5760438 4.0603213 3.3750021 8.565722 0.14196976 3.0391674 4.453721 -5.0412254 1.7815155 5.01932 5.315395 -0.6340574 -6.0204716 -14.921151 -7.0015516 1.4803259 -8.573467 4.3533216 -8.673271 -3.94287 -1.264578 8.995277 -6.020061 -8.180574 1.9775479 2.270652 -4.2407546 0.8769233 1.0825632 12.229059 5.9786825 -5.1151314 3.4626765 -0.8764018 -10.959533 2.0524983 -7.3704343 0.8041518 -4.7766056 -7.560474 4.7483325 -1.414035 7.239394 -4.8489137 1.9777237 -1.1124787 -4.248649 14.195053 10.011972 -0.3841019 -4.1609535 3.426774 -4.030924 -7.157192 -13.649884 -4.2379384 0.43222886 0.842054 -1.1700678 -7.514328 -15.243849 0.82876366 12.888281 5.6701865 7.806276 -4.0661874 18.47806 5.774416 -6.9629273 -17.75098 1.5083231 -4.230698 4.627359 8.733465	Fatsicarpain E is a pentacyclic triterpenoid that is olean-18-ene substituted by alpha-hydroxy groups at positions 3 and 11 respectively and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
38356815	-3.0141037 4.791061 -0.5303743 -2.4297855 -0.53603244 -10.733099 -6.9422145 -0.032311626 -2.0917952 3.6171274 11.070759 -10.568704 1.6671858 11.97976 7.7051587 0.13097042 5.6999674 -0.013256356 -13.897305 8.325242 -3.2501187 -5.2012296 0.4426012 -8.765861 -2.63503 1.6178675 1.2822412 13.236962 -2.3407922 -3.3040543 2.6842332 -3.2736187 4.7520733 6.4776716 4.226735 4.156054 1.7596902 4.1691847 1.1364995 -1.3227078 -2.8075795 3.3076556 -1.1398555 -7.0089335 3.290537 -6.3537345 6.5507355 -5.615427 2.4039793 6.289668 6.844566 -1.995389 3.9456918 3.2644093 1.3566035 2.0283785 -6.559947 -0.55127287 -2.546577 -2.860838 -3.4414237 -2.1854582 -3.8515954 5.9824247 0.078812934 -3.665225 2.5301223 2.4313245 1.9890848 -0.07673535 3.3398411 0.74369454 -2.7745037 1.6154355 -2.0256724 -4.633645 -11.120925 12.646838 8.657795 7.909506 0.46651232 -4.86146 -0.6113543 0.3757111 2.2256503 -2.9755712 -4.6426334 -4.3329725 11.697425 -4.0462794 -1.8272734 -5.2119613 2.1377661 0.4436694 1.5983164 0.57322276 2.888862 0.65276444 -4.089919 -0.93189853 2.1683793 -8.131491 -8.523024 -2.1832175 3.836886 4.1274824 -0.5015082 -6.852055 4.1374454 1.6052989 -3.8270235 -1.6099287 -5.3713427 -4.214044 9.113564 -4.655685 0.20953226 2.0160987 2.8092093 6.8682365 6.820709 0.03953904 -3.3844383 -1.8034847 9.2584505 -11.762913 8.610145 6.5478086 -7.0639677 3.8501427 1.8211485 0.39440063 -10.440425 2.2776616 11.220561 6.4875636 -0.45761785 -3.6033602 6.7732635 9.462149 -4.57531 -0.053276025 -0.91257924 3.806139 11.482614 -11.411904 -3.7868688 2.7499883 -7.2739387 2.8211477 6.9837427 -2.6603136 -14.74493 3.613973 -1.3926072 4.2187943 7.5604267 1.4648455 5.160168 -8.8938675 -8.094638 1.0594976 -1.1559058 -3.473244 9.422461 -2.21387 12.152378 8.386953 -5.2465286 -4.076133 0.6684868 4.507201 6.5431237 -1.4560531 1.4016852 -1.7814878 5.543322 4.397726 -5.0836153 1.6664689 3.624026 -1.9833816 -10.19935 -4.5045667 4.6417317 -2.9565344 -6.347676 0.5828986 0.30712888 1.5859596 3.8410556 -0.8339015 2.7928805 1.0553768 -3.9853323 2.0350468 6.365122 -3.8297763 1.7310054 0.41777682 3.562222 -5.213979 3.719588 5.515545 0.714347 -1.5440853 -1.8583229 -3.146976 5.4186387 2.7096317 -2.2526808 5.446709 1.7351639 -5.0618954 4.5799146 1.3573349 -0.88919103 2.111826 1.1753484 -3.7820845 4.499715 -6.433242 -8.072907 1.8180611 -6.802473 -2.179185 3.7394369 -0.19533238 0.73068243 -2.4947643 5.6882167 10.389436 1.3711343 -3.0246012 -3.4506023 -0.756382 -1.6878893 0.23230386 -4.280977 -3.5379062 -0.9242919 -5.642181 -3.7827327 -0.35642874 2.2765877 -0.5824324 1.2349262 -0.76309973 -3.6497993 1.2418041 2.5288818 7.7969284 2.8037486 1.7199072 -2.5089097 -1.2489693 4.1355224 -7.3957825 -1.2169397 -4.9278646 -2.2000175 -7.6906924 -4.9008346 2.0050852 -7.799082 0.8073183 1.3508469 0.9915448 1.323271 3.1481173 1.4795091 -4.8623853 1.5425056 8.657705 8.627713 -0.55113184 3.9978356 5.730217 3.225089 -0.051797956 -12.412154 -3.598797 -5.9430227 6.820073 7.40411 -5.261243 3.4481175 -1.2335995 8.02053 1.8234288 0.5064936 0.0697342 8.825298 -2.3779497 2.9905043 -5.9528227 1.2424908 -3.248242 4.0252786 7.3967624	(2R,3S)-glycosmisic acid is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It is isolated from several plants including spearmint. It has a role as a plant metabolite and a bacterial xenobiotic metabolite. It derives from a ferulic acid. It is a conjugate acid of a glycosmisate. It is an enantiomer of a (2S,3R)-glycosmisic acid.
132282483	9.696314 22.08916 7.9929385 -12.39163 8.285013 -30.083223 -5.3586082 19.76838 6.1009617 16.153507 18.322937 -18.289234 -4.9501157 7.842994 5.4647336 -12.028621 5.4846683 1.5680809 -42.62259 13.564732 -26.577932 -25.468712 -21.440548 -26.061644 -21.086279 14.551842 4.273543 24.62598 -11.22332 -18.540787 0.34951898 -5.8123717 2.8768046 20.801146 28.101233 11.402808 -1.8145702 31.972958 -3.462088 9.0181875 -19.531199 -6.352472 -2.9849272 -8.260777 -23.441027 -0.08653947 6.192616 2.531555 -4.127907 17.042723 28.195223 -1.1347616 20.218508 12.380679 25.560665 -10.205075 2.8627174 -0.08941902 -9.119351 -13.030639 4.956813 -20.102854 8.713863 23.361757 0.9831057 -2.1873338 7.27481 2.130124 7.2612615 -3.0194037 -0.28616393 7.1558285 -24.691902 13.758062 -2.643426 0.34370187 -23.131227 14.519047 6.42687 7.8026824 -17.428213 -14.676222 -1.4725809 11.852771 5.773945 -3.9642968 17.353674 10.597883 25.949333 -13.665135 -2.8697252 4.6894255 10.513629 1.9332542 -8.348834 -1.9596767 17.732597 -2.4648118 10.082382 7.8716855 16.1577 11.544816 -16.418865 -2.3351307 -5.3991094 2.9932864 1.2958869 -2.2279313 10.622243 30.018257 -23.977602 1.5254517 -14.366392 -2.8093514 21.57451 -3.855657 -4.211039 3.0304978 20.855822 20.573069 29.319298 0.8854899 -33.751007 -2.4095094 15.6187725 -39.562607 36.451706 23.499651 -4.868104 26.039284 20.067007 -5.430374 -23.51933 25.09576 33.930668 1.8788831 14.136061 1.7295591 37.464813 18.154991 -7.991628 -4.9018865 4.501279 20.533367 38.867836 -32.792385 -11.065815 39.3037 -31.265066 4.458141 20.32261 3.5013494 -27.598103 3.2892466 -10.84309 9.763817 27.172188 30.065067 36.7644 -12.14193 -25.206324 4.0721354 -27.083073 -15.591959 14.96719 -10.827211 36.91308 21.471949 -24.272076 4.088471 12.742038 20.793072 10.736467 -7.927656 -1.0470638 -8.168275 35.845493 16.15891 -9.126032 -15.268511 0.10275319 1.1538844 -13.313393 -2.1366005 16.590769 2.8524997 -3.7655888 -5.2009215 7.9197946 6.255653 18.132776 23.547873 0.08613263 -2.3963847 -8.134097 7.5016394 2.346191 2.4300365 2.0708501 0.84110916 -14.625483 -11.465352 15.788932 23.8776 6.137673 -3.0069203 2.1015704 -2.6657727 11.62327 15.356934 0.24491504 0.64675283 0.4775981 -5.3409142 -2.4601371 12.700251 -9.428935 6.203499 18.848528 -4.4330106 -5.0697775 -5.151946 -12.4992075 11.95333 -30.188726 -12.185364 -10.210276 0.20339896 -2.1715436 4.1441264 -1.7949263 14.405395 -8.689044 -8.862151 0.3853106 2.6288939 30.12287 -3.8006854 -7.702467 -5.30127 5.86174 -3.8194091 0.22201371 -8.819744 17.68016 2.494802 6.2887053 -9.424654 -5.9502935 2.4718592 18.943953 7.156658 3.6744237 3.1438262 0.018074155 8.814441 9.367015 -29.463417 -11.768509 -6.3392215 -3.5929937 -13.0451355 -2.4961908 -6.8467464 11.760765 -6.4900637 7.1181383 -1.4753022 17.517153 -8.527606 -5.0829663 4.0706053 15.931893 0.04169391 26.42287 16.263226 -4.137421 -19.703247 6.591075 1.5691477 -0.7385808 -10.71639 -10.413771 -2.1864648 20.78684 -9.620527 -1.9819294 -9.267237 15.890525 0.07097536 21.941933 -0.105195 23.816067 -5.8912516 7.780421 -26.07337 1.2916025 7.138814 10.835136 13.077922	Oscr#32-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#32-CoA; major species at pH 7.3. It is a conjugate base of an oscr#32-CoA.
86289509	-7.715753 16.268536 8.373312 -1.6929083 1.1971343 -46.885242 5.9610653 -2.1647115 28.638067 10.39317 -1.4180151 -11.108863 -24.160427 17.1238 13.027768 -5.802966 13.7319565 -21.395052 -57.576275 26.79858 -14.469335 -36.933594 -26.25693 -10.765823 -21.481035 5.581215 5.308121 14.991661 4.4186845 -14.601088 6.349079 -4.4810734 6.4113536 20.976986 41.31408 -0.47928315 -12.539693 24.468834 4.7122474 0.07785482 -26.071672 9.922784 -5.211575 1.7829143 -6.812058 -1.197604 -2.817726 16.477755 -1.640803 50.6794 16.977703 -7.8286624 24.619865 2.5713837 37.581276 1.2016258 -10.131911 24.233978 -9.410108 -4.333694 10.424021 -17.065916 2.3432124 13.427267 -15.070115 0.05281031 10.957727 10.654677 -1.4694935 -18.538181 1.1221166 10.477869 -26.502594 10.832008 -0.021464892 -16.575085 -41.989323 26.692188 -1.1149008 6.7542205 -24.517208 -16.4118 -12.862369 7.6635146 13.777881 -6.136852 20.88049 5.0711126 18.8193 -8.211524 -4.0717773 -0.2282377 -1.3988798 8.392877 -5.2380366 -11.325664 19.894188 7.2679043 1.959183 -9.562211 23.789478 -3.5465696 -32.293922 -0.9244137 22.993008 10.497169 -3.717267 2.114172 3.0292668 12.274455 -18.51205 15.400292 9.140964 -4.47754 34.735405 -23.281593 -9.250578 13.153187 24.535107 18.733332 21.85902 8.642434 -25.939842 -8.974445 16.144236 -47.368423 40.052563 18.584263 -30.774876 19.14509 -0.3984787 9.646444 -30.890528 40.71041 50.462418 10.926078 11.669645 -8.89434 36.739285 33.50862 -19.935707 -1.0557898 7.980996 9.944142 51.253902 -17.160187 -18.474463 38.63663 -30.941477 4.687419 20.219492 10.382385 -22.683329 10.185529 -0.27103838 12.408948 43.971027 23.104189 46.780823 -11.372077 -43.94037 3.2237706 -20.546663 -0.6102444 13.719933 -5.860025 66.16523 19.273777 -27.233557 -0.9170209 19.806465 27.952814 18.451643 -4.126838 -8.099749 0.8404236 29.627047 30.294039 -7.597186 -5.222708 -26.308165 5.391808 -23.558853 0.43814176 1.6698027 -9.756583 5.9015684 -18.428911 8.655388 -2.0969644 15.320368 12.87241 6.507913 16.283436 3.1797438 16.010405 4.253396 1.9512252 5.47336 5.8531866 2.582832 -3.4588807 13.261546 33.097683 12.418139 -1.7214566 -5.8205996 2.2073298 -1.1251612 18.759544 4.7135525 -6.9694777 -18.202005 -9.826835 -12.769463 20.197756 -4.0152903 0.8619066 10.181762 -14.001686 -5.4360642 -2.2816505 -1.101374 22.369734 -9.956409 -23.026628 -23.19952 7.7289715 11.143447 11.815655 0.017140016 6.2683268 6.61836 3.3230233 -6.072606 3.3662581 25.133528 -2.4510245 -33.532578 -15.256438 -7.8864193 -2.494244 -1.7606194 -6.0262675 20.034552 6.2210107 4.7815657 -16.990284 -6.185481 -6.7772107 8.665473 7.8543315 -15.748149 15.02631 15.276655 20.119692 0.52487427 -34.547886 -14.629313 10.452638 -18.011868 -14.152694 5.1233864 -3.523682 4.7385564 -8.901942 16.36179 13.544786 24.737434 -4.8479204 2.8150394 -0.48714575 3.0865257 2.3010724 35.860527 31.9117 -4.538596 -15.798022 17.280634 15.870016 -0.22198749 -7.06255 6.1861553 2.2502928 22.9131 -21.223194 -14.5988865 -10.1090355 29.475035 8.186375 11.301806 -14.883673 41.095055 -4.787693 9.482938 -35.935673 -6.3912807 -9.6853075 19.147345 8.590623	Alpha-L-Fucp-(1->2)-[beta-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-D-Galp is a branched amino hexasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
25203820	0.538996 5.445933 -1.0700337 -1.6465845 0.68039894 -4.6753807 -7.549677 0.8729839 -4.72037 2.5014758 4.679057 -3.3680217 1.0776981 6.8865786 3.8119013 0.09980556 3.2759676 1.7704854 -3.3998184 3.666134 -3.8125505 1.1814907 -2.51029 -6.2683334 1.0580404 -0.2522982 -1.9202043 7.654329 -1.8850968 -2.1001587 -0.46657413 -1.815208 1.7961569 0.7397507 0.13075192 1.0394032 3.0410757 1.8986683 -0.9241024 -1.2718631 -3.783759 0.4878927 4.444883 -3.0916584 -0.4376845 -5.08505 6.0810065 -3.9163864 -0.39712724 1.9576801 5.3349905 -1.4247233 2.8891013 1.364157 -2.5411553 -0.2938283 -2.743425 -2.3315468 -4.1068234 1.3390191 -1.6727175 0.1286298 -2.91479 4.1311693 1.6096377 1.4330087 -3.243431 -1.3607527 -0.74451804 1.897625 -1.7229983 2.999406 -1.605643 0.06925775 0.8152009 -2.119798 -3.6787992 6.945134 4.7193484 5.2809224 2.922946 -1.1869544 1.1536254 1.730948 -2.9028714 -3.4354174 2.637031 -5.4322147 9.040245 -1.8352342 1.1028033 -5.742293 -1.3600949 0.40863213 -0.44348586 1.5609931 -2.3425727 1.1129956 -5.399987 -0.7903366 -1.6039002 -4.571818 -5.4427733 -2.1707778 3.9227345 2.8390334 -0.18653435 -5.5938344 1.34883 2.0751777 -1.7113739 -4.2199063 -3.1318216 -1.9411981 6.646379 -4.818471 2.6074543 1.3465952 1.9390652 4.3632693 0.46505016 0.9653984 -3.7334142 -0.16111523 9.20004 -8.219339 4.1505184 3.9433484 1.6535691 1.7408487 4.0599313 0.596411 -6.523421 1.4073238 4.66493 4.1854258 -1.0199746 -3.6813493 -0.38807684 4.0052743 -3.8440256 1.2524998 1.1453812 3.120502 6.5022902 -4.3247786 -0.5693082 0.1729374 -5.319879 3.1906219 5.7728877 -5.5209546 -9.881406 0.8675098 -1.1333127 -0.4581087 1.935086 -1.088062 1.7064384 -5.9945154 -1.2714195 0.4245977 -4.4688034 -2.6022987 2.3949776 -1.059001 7.474349 2.9531581 -1.4864478 -2.94153 -1.4632306 -0.5272457 4.5769258 -0.07015243 1.70579 -3.7863462 1.1556969 1.2475481 -7.4496517 -0.12390676 5.720789 1.701436 -5.034607 -2.4431622 4.421162 -0.5264646 -5.6225367 2.7550828 -2.6032338 1.1733898 5.949191 -1.746577 0.13412559 -2.2453969 -4.9762497 -2.100914 3.3271103 0.2763734 0.4735167 0.9657699 3.1692736 -8.2304 2.9756184 2.1609688 1.8119377 1.0059682 0.39830726 -0.82801443 2.8147988 3.9221854 -1.9844232 5.0406733 1.8499871 -0.34852272 4.2858887 1.0329319 -2.2943473 0.15413904 -1.4771503 -2.821505 5.106899 -8.501198 -4.417784 -3.2269585 -5.659071 -1.4099512 5.6376047 -2.4618423 1.0872078 -2.221121 2.5844352 6.3350997 3.9819713 -0.837751 -0.9312036 0.7244532 -2.7956126 1.11709 -0.24289946 -0.46210584 -0.4679446 -5.7106347 -3.2660415 1.190391 -3.3368552 -2.983288 3.1229763 0.8442707 -4.424577 1.8243744 0.9047547 6.827263 4.127252 -1.8164929 -2.9345787 0.36774737 4.0996394 -5.63386 0.8737509 -4.8181076 -3.0717838 -0.65185356 -5.9545283 0.5209067 -7.9857783 -2.7966206 -2.9887066 0.37920475 2.3546844 5.372019 1.9033616 -4.116798 -0.066996425 9.534773 8.939677 -6.2717185 2.095574 5.0855246 -2.5914667 -2.536658 -9.020691 -7.9100122 -7.4808526 5.6676707 3.8145258 -3.6678321 4.3155875 -1.4306355 5.0745883 0.14182094 1.0570356 1.6186397 7.069962 -0.85643715 1.8809018 -4.0202417 1.6341187 -1.8577812 -0.11949173 3.9034407	1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium is conjugate acid of 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline arising from protonation of the tertiary amino group. It is a conjugate acid of a 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline.
3146261	-1.6812841 5.3377395 -3.2442813 -3.0299132 -1.5443789 -6.2549143 -5.4227877 2.28693 -1.6557263 0.8281535 4.915773 -5.339168 1.3170685 6.7077503 2.6977396 -2.2728217 3.4906406 3.4565542 -7.2070017 2.8385904 -2.4904668 -1.8886807 1.1629338 -4.93348 0.80026484 -2.3451123 -2.1537213 6.2661877 -2.2424397 -5.3993216 -1.5714406 -0.34589884 2.2893147 3.0802598 0.3009942 5.122232 0.006052755 1.0801197 1.1597506 0.24340579 -0.45540532 2.5643063 1.1106277 -6.5004067 -0.113704234 -4.087414 6.0331526 -3.2048533 -0.34031117 2.3847594 6.819386 -0.7723057 2.108587 4.9547787 -2.3075435 -0.2624959 -3.743 -6.390088 -3.105083 0.2354189 -2.2083535 0.92126787 -3.0299501 1.0578067 -3.149938 1.9084018 0.5778581 2.5030217 -1.7100055 5.876383 1.1558375 2.5758367 -0.8577428 0.15585922 -1.2223685 -3.4102569 -6.820576 7.2337995 7.6311584 9.877621 0.5991981 -4.3488245 1.2333899 1.8516864 -1.069989 -0.9364761 -0.01005131 -3.8199537 7.318425 -2.9597712 -1.5035366 -4.7796497 -1.3347957 2.0007296 0.6881549 1.1085616 1.7520399 -0.951712 -4.1004305 -0.44173527 -4.188989 -4.406886 -5.5507197 -2.829162 5.512158 0.4363288 -0.10179068 -6.2414436 0.6274026 1.8903031 -2.210687 -4.988975 -4.021449 -1.0711731 6.1761336 -1.7189417 3.1543868 0.3873196 1.7251219 4.200499 2.6079676 -1.9612298 -4.8861423 -1.3256109 8.343918 -5.230773 6.004938 3.8000593 0.7182206 1.5838776 4.880947 0.5270815 -7.47457 1.7361465 6.9569325 4.3331604 -2.3755205 -3.6128724 1.0613245 7.800772 -3.3552146 -0.90884495 -3.460406 2.4268465 7.69097 -5.2573333 -3.3239555 0.77307945 -5.33164 1.7097045 9.097843 -4.3441133 -11.65056 3.2947855 -0.20672163 -0.6094762 3.963498 0.13385384 -0.37481844 -7.5596004 -0.8335377 0.15933536 -4.193231 -1.3015962 5.236229 -3.2071157 9.116813 3.8136525 -4.430276 -3.4896073 0.46186605 -0.3576454 4.5136924 -0.70348614 1.9051416 -3.560867 4.6745515 1.0230587 -3.3015974 1.6532743 6.2950783 -1.261179 -5.8428555 -2.5502505 2.1022942 -0.48769248 -8.262372 5.784572 -1.5065216 -0.84076065 4.2612276 -0.95698375 1.5204396 -2.3046212 -6.4892364 -4.059603 5.204915 -1.3359458 -0.9783507 -0.021574125 -0.33105117 -8.721724 1.1779615 3.531046 1.3841019 3.6222918 0.9088435 -2.9824076 5.907619 1.5209112 -0.6373682 8.480325 2.5140004 2.15797 4.5048337 0.95563114 -1.7046453 3.1755652 0.7864764 -2.1962454 2.355714 -6.9154506 -4.7251844 -1.9015839 -6.2277474 0.6212563 7.137378 -2.4229257 2.284764 -5.2013144 3.4401524 9.030065 2.6225364 -3.4754028 -1.640225 0.2884752 -1.982129 0.012053974 1.9768767 -1.333493 -1.2344266 -6.5006733 -5.7095857 1.0843186 -1.7450304 -5.502303 5.359472 -0.206335 -4.274354 0.644238 3.6010635 4.8274336 4.08318 -3.3480747 -2.1991682 0.093209326 3.1037319 -2.9186718 1.979092 -6.630093 -0.5379057 -4.518292 -6.3170166 3.2681625 -4.6987147 -1.4185232 -0.08729206 1.6763839 0.28992227 2.5775568 1.6003486 -1.9231343 1.6880447 9.575051 8.917664 -2.8720028 3.262911 3.127385 0.20779914 -1.2993493 -9.278385 -7.254641 -4.922131 7.615072 4.141394 -3.480165 3.2843864 -1.0199959 5.505397 -0.29648927 0.8181074 1.94545 6.482529 -3.2189515 1.9020253 -4.848875 3.1612291 -0.1374681 0.8357235 7.670564	2-carbomethoxy-9,10-anthraquinone is an anthraquinone that is 9,10-anthraquinone substituted by a methoxycarbonyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is an anthraquinone, an aromatic ester and a methyl ester.
46936304	-0.50656223 2.2343898 -2.2397382 1.0886629 -1.379035 -5.586767 -3.8972151 0.46914494 1.7329566 3.419837 -1.937723 -2.464024 -0.932794 2.7292583 2.627656 0.27620885 1.6644481 -1.198449 -4.8827996 4.2327404 -2.5643535 -5.622009 -2.2505784 -2.5491543 -0.90203553 1.3581362 -0.68695945 1.7168777 -0.7652579 -2.9453533 -0.5916664 -1.1834604 1.7803835 3.861401 3.433247 1.7284031 -1.1449585 2.8540387 -0.16682675 2.5885546 -2.8004723 2.5668807 3.070388 -0.04239872 -0.21303008 -1.0851103 0.72757447 -0.99089265 -2.2310767 3.4522758 4.0044475 -1.8275311 3.1308863 0.31507623 2.5025938 1.1358509 -1.3940079 -0.18182294 -1.0237868 -0.9818563 1.9850086 -3.8031511 -1.0276753 2.913955 -3.0042646 0.07619713 0.19594193 4.761682 -2.1256251 -0.5102196 1.9232162 3.4985256 -4.1608305 -1.3142849 -0.4620551 -2.643389 -2.343453 2.3981013 1.4942622 3.8571537 -1.3584898 -2.2335527 0.7474387 2.1317668 1.7218633 -2.6399007 0.6693222 0.24116519 2.909272 -1.3264285 -0.4767665 0.14573823 0.45218498 1.9644132 -1.109138 -0.47311908 0.16202638 -0.97523326 -3.1773932 -1.7683614 0.8643138 -1.7174013 -4.1467705 -0.1494599 4.303709 -1.1736313 0.80747557 -1.3803774 -1.019921 0.16400492 -0.5861113 -0.056587063 -1.3099558 -0.25838926 4.201072 -2.0342572 2.1127965 1.1401489 3.0394132 2.2233157 2.102505 -1.2716128 -3.4180484 -1.5222014 1.973911 -3.1904452 5.364102 1.7119346 -3.2903323 1.4773104 3.5144987 3.0827544 -3.3367977 2.3836114 6.0571594 1.9594204 0.4961373 0.10100861 3.382657 4.0006638 -0.23168756 -0.84533566 -0.93457687 0.97828394 4.998006 -2.4355729 -1.9805725 2.4971893 -2.424616 1.3338937 2.9990346 -1.8857957 -3.9617157 0.47401252 -0.36733133 1.5305934 5.673999 1.2321811 2.03849 -1.7049053 -3.6016397 -0.51093507 -1.4386133 0.2663195 1.8673236 -2.6863356 5.878286 1.7520257 -4.227721 -1.4612998 0.77191865 1.0105462 3.2398365 0.23107822 1.5182742 0.09190902 1.6666777 2.569449 0.15608492 0.64749634 0.773335 -0.53527117 -3.3296354 -2.1635897 2.129576 -2.1238053 -3.676434 -0.5494373 0.72745097 0.43924275 3.4010122 0.2997602 0.5424176 1.3825306 -1.8528144 0.84657365 2.4268277 -0.34089747 0.73232955 0.29341605 -1.6062763 -3.7928548 1.2444302 3.706689 0.17631257 0.17447126 2.7438464 -2.012371 2.474523 2.624315 0.631074 2.3951526 -0.56177896 -0.5025881 1.0345411 0.8793284 -2.4387953 -0.008775296 1.390029 -4.318255 -0.33264753 -2.1049871 -1.8015937 2.1051514 -2.8376594 -3.16679 -2.195383 0.30952677 0.2599726 -0.7811345 1.7031119 3.571022 0.61998504 -1.407564 -0.35008883 0.7173571 2.8533263 -0.46000075 -1.6284478 -1.9202522 -2.2106805 -1.4273129 -2.1979394 1.7408425 -0.33981872 -3.1352065 0.3145542 -0.63936144 -2.4164221 -3.2721512 2.3639789 1.2319868 -1.6625273 1.9548104 1.9510951 2.1550946 2.5993996 -4.203668 0.9425632 0.1348939 -3.1510806 -1.4274087 -2.4192538 -0.79527384 -2.1395743 -2.0974286 2.6172237 0.35734063 0.06825607 0.9282412 0.43513367 1.6231121 0.09017059 2.1186557 2.168895 -0.7066906 1.1620042 0.16438991 -0.1648129 0.3174887 -1.232643 -0.89794993 1.6624495 0.8643162 1.6747663 -3.6785285 -0.81818813 0.58627576 0.19050296 0.5370088 0.609913 -2.3784943 3.949499 -0.2617567 -0.60627395 -4.820437 2.3739676 -1.5612472 0.66466624 2.8375807	(2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid is a 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have R-configuration. It is an enantiomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.
70698386	-7.356169 16.406935 8.3101225 -4.4217377 -3.2191188 -43.079437 4.3552604 -1.2396038 22.803328 10.5824 2.7181761 -10.842991 -18.774618 9.340109 9.090736 -3.9855573 12.320989 -18.6964 -49.372932 25.432274 -13.4406395 -36.35311 -25.641054 -12.566114 -16.20005 5.31485 9.505208 15.388474 2.4231656 -15.710904 6.9165387 -8.93427 4.491553 20.816557 33.96843 3.6758254 -12.151351 23.173065 3.5702412 1.6640264 -22.98708 11.442278 -0.3536329 0.8115338 -8.539691 -0.23123094 -2.3416922 17.352093 -6.670725 43.963375 18.49462 -6.4157763 21.949015 7.2013826 30.704777 1.7038789 -5.7227654 25.50656 -7.6604533 -6.8531322 13.057781 -17.12042 5.4780927 16.581053 -15.797537 -0.27695727 14.360657 7.5696235 -0.6320729 -14.183722 1.9449717 10.657283 -26.252506 6.736406 -1.3397142 -12.964323 -35.794743 22.707733 1.303406 7.058745 -23.29055 -17.341763 -11.918071 8.138275 14.650128 -9.049788 18.656654 7.277558 20.788813 -4.556882 -2.0826333 -0.65596116 -1.0879061 11.456267 -4.847466 -3.9871104 18.884123 4.616922 -3.9684913 -8.761994 22.762987 -2.8590739 -30.91055 -4.8107038 18.082958 5.929441 -7.9169145 4.3674846 2.638596 14.674697 -16.689693 10.1403675 4.54066 -3.6589215 32.29636 -20.896553 -10.000956 14.165977 22.170822 18.436144 16.825924 8.530985 -24.682785 -8.064636 17.837803 -38.910667 34.70199 21.915688 -25.491682 18.493269 0.89749724 13.749515 -33.17029 37.265427 46.22803 6.002721 7.7669086 -6.8336306 41.58833 28.910122 -16.94264 -2.108358 6.8065805 12.910749 47.044323 -23.440512 -16.33359 36.03856 -25.313263 3.510285 13.576633 11.033188 -24.357544 10.033423 4.7253428 10.522223 41.10974 23.831291 43.498356 -10.311738 -40.712383 -0.9618806 -21.21197 -2.3441179 10.776222 -7.0694294 59.17035 16.162655 -27.039312 1.5134777 16.213713 24.100914 20.220444 -5.4239793 -8.793629 0.8056567 36.063366 33.599472 -9.516851 -7.0600758 -21.25068 2.2750473 -23.199286 5.047006 3.8787827 -4.63045 3.6916928 -13.956605 10.814871 0.033189893 17.434315 12.871966 7.6124735 11.119478 3.086213 16.27338 9.09713 3.7264826 6.5007277 4.3288364 0.23280737 -1.4297297 12.4726305 28.943657 11.795407 -2.8419964 -0.24076903 -0.4330138 0.6786741 16.475582 7.4199686 -5.37768 -14.724194 -6.665096 -7.5707145 18.325914 -7.7542605 -1.801479 13.271359 -10.188395 -2.8284576 2.262367 -4.944702 23.433735 -14.436745 -18.335207 -20.044298 12.21231 4.8544235 14.944569 0.55905676 6.579465 2.7178345 1.239774 -1.3868195 1.6393517 20.202026 -0.71133965 -32.427036 -16.797968 -3.5652213 -0.22273323 -1.143446 -6.838321 18.498774 2.4802225 1.7155961 -13.473416 -8.483294 -2.903846 11.371497 7.872859 -12.832859 13.274046 11.398482 14.91618 2.7145023 -29.323606 -11.901235 7.7456565 -13.531684 -16.208725 5.169178 -2.8477268 4.2866387 -8.102769 15.508143 13.057264 24.70392 -8.840246 3.7114854 2.2802773 0.5779605 4.0908165 33.368877 30.013184 -5.9506025 -14.420559 14.1348295 14.161894 -2.1615872 -1.8584714 6.8444767 2.0587642 22.330936 -19.350655 -13.013051 -5.015108 26.385008 5.8934026 16.600828 -17.72763 40.493168 -6.7801204 6.656318 -37.986137 -7.144096 -8.382303 20.38587 11.099467	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the anomeric configuration of the reducing-end N-acetyl-D-glucosamine residue is beta. It has a role as an epitope.
86289372	-3.5358913 9.4489355 2.2843597 -3.5658538 -0.7959939 -24.840576 -3.964243 3.203314 9.49571 3.8810334 7.009922 -12.491169 -7.796045 16.145542 9.866591 -3.7160845 7.468509 -5.7735276 -28.91806 13.262372 -10.030477 -16.612854 -7.461989 -10.1657295 -6.1158676 2.616735 -0.25952557 10.953958 -1.6864799 -6.7219677 -0.503644 -1.6878932 7.5362883 10.481479 14.245081 4.9905148 -3.562917 9.477488 3.567813 -0.07945249 -10.597041 3.219283 -3.2453048 -6.34292 1.7885528 -0.66808474 7.970432 0.21911392 0.21598338 21.578152 12.441688 -2.51321 10.070077 5.7396655 10.738255 2.7006214 -9.451622 1.7540255 -6.1540647 -0.75861967 -0.52725875 -7.889231 -3.5643032 2.8615694 -5.03762 0.13827789 5.1231728 6.103972 -2.9970906 -1.9615536 5.644583 2.395269 -7.357972 2.936375 -3.7863915 -10.164278 -20.113438 19.015038 7.9147553 9.740016 -5.0823264 -12.72598 -3.0184503 1.6390966 5.5385995 -2.3531795 5.5552435 1.7582556 14.093229 -7.0938854 -2.6604385 -8.136493 -2.9833932 0.7964423 0.5031955 -3.2703617 8.315917 2.3482132 -4.79757 -1.9101017 6.49219 -9.490881 -17.402122 -2.8644574 12.400879 4.238522 -1.1075635 -3.2774098 4.193191 1.3697958 -10.146343 3.2802415 1.6513873 -2.3176904 20.171803 -10.769503 -2.5610483 0.93541425 12.3320465 13.215442 13.738287 1.0706165 -14.784926 -7.3102674 12.426106 -21.526669 16.47898 12.557089 -14.255135 6.5109 1.9478688 3.2836025 -16.530127 10.798698 27.966278 11.757159 3.4787793 -8.249807 15.378875 17.94268 -9.547603 -2.8404195 0.76705885 8.581792 27.655916 -12.405323 -7.5427136 12.4005165 -14.049137 1.9219952 16.848135 -0.6007316 -20.757763 3.2552254 -3.8601224 7.724893 20.322662 6.8790026 12.355317 -11.051444 -15.644313 2.152155 -7.8601003 -3.2376566 15.133147 -6.544518 32.13546 9.141875 -9.715676 -4.02209 5.8820963 9.60952 12.689149 -5.466511 0.34810412 -0.3922313 13.79883 9.746878 -4.452402 2.8685873 -3.8426676 -0.6551432 -17.978449 -4.1179366 2.8299522 -5.7613215 -3.697455 -1.848858 1.9013493 0.0014835447 10.791975 3.365217 3.1345122 7.6102953 -8.534077 4.1227036 5.964908 -1.4585326 -1.5607454 -1.785908 1.5069227 -9.370499 6.567426 14.082241 2.5602925 -0.10372111 -3.1990602 -1.2148726 4.830755 8.67297 -1.1287165 5.06201 -5.6961045 -2.2396483 1.8851686 6.228602 -2.8713102 4.791689 2.652819 -8.055773 0.1062173 -11.347611 -6.6697826 4.6529393 -8.581195 -9.192058 2.263218 -2.70364 6.0961356 -4.3330994 3.2155762 12.274498 6.6480584 -0.8811091 -6.1457276 -0.82728875 6.626286 0.2566674 -8.179917 -6.303259 -1.4601241 -10.025783 -8.154268 -0.55360436 9.030799 -1.4051497 6.317229 -4.52891 -4.931256 -0.41987208 4.8772206 8.791792 -0.8991307 5.5996823 1.4290372 6.850026 3.477105 -17.36009 -2.9716742 -4.3625803 -4.97767 -9.518992 -2.3965287 5.459704 -7.4272265 -3.0977879 3.8721464 4.0683556 7.9803925 4.0257916 4.490781 -1.0485297 1.8336395 13.500194 22.195845 9.475892 5.392203 -0.55967754 6.7594204 3.6434336 -7.5959296 -10.959724 -3.5124884 6.059587 14.052353 -11.844466 -1.7058775 -4.4824257 16.686823 5.3194237 4.439343 -2.5506608 19.59809 -4.325054 6.8428555 -14.907547 0.2551222 -5.913974 9.221822 6.707578	Cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside(2-) is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine.
184102	3.2907276 5.9540834 -3.608526 -3.8659573 -3.6299288 -3.1906724 -5.1810093 2.2599087 0.6914788 2.2178984 7.864742 -7.992978 -0.64582324 12.006454 2.640335 -1.7087886 8.3908205 1.5187932 -9.500543 3.4033618 -1.8852128 -6.1241684 -3.149174 -2.41494 -0.856249 -0.2237657 -0.87794495 10.60413 -1.973775 -5.4134846 0.33732554 0.7318923 1.994691 4.278943 4.9555917 3.5929909 -0.25956738 3.0718088 -0.7435055 -1.8757982 -0.47574186 1.878492 4.6158705 -7.93907 0.9833028 -1.9326346 5.6647825 -3.3426964 -0.34364545 3.88307 5.17302 -1.7206525 1.7996953 4.809415 -1.9040099 3.1312695 -3.3546948 -2.6647184 -2.5524607 -0.20252499 -0.2295984 -1.4967644 -3.5921354 3.5088768 -3.0910478 0.5174489 1.256924 5.542866 -1.4527016 2.541924 0.7770131 -0.39497033 -1.3704598 -2.504578 0.6257488 -3.903247 -4.3068104 11.1289215 8.643337 8.975766 -1.1901108 -4.311386 0.71630895 3.7133007 0.43996382 -0.84668994 0.76502126 -4.012992 10.107191 -5.432962 -0.24006608 -3.8770082 -2.635953 0.6911519 0.18710658 5.183887 0.48843712 1.952697 -4.2133784 0.7645285 -1.6456416 -10.045853 -7.7047925 -1.6565382 6.3711934 1.4904102 -1.0898961 -5.0526404 0.3573262 1.8050019 -4.4452453 -0.3730124 -1.5022043 -2.473601 8.698875 -3.8480155 1.3292485 -2.1292238 3.186854 8.545367 4.4957905 0.74200493 -5.862003 -2.1824663 7.912533 -7.9148293 6.99466 2.7902825 -1.3146362 5.4640207 3.832291 1.4737852 -9.05876 2.067444 10.786559 4.633229 1.7302583 -0.81402385 5.221084 10.511473 -4.679475 -1.5408635 -2.5571425 4.2241693 5.9117775 -5.779978 -5.5891953 3.922282 -5.840189 0.67748845 3.9785774 -2.0564673 -12.868369 2.4887235 -0.1336253 -1.4241838 5.189693 2.5276785 -0.25373247 -6.618921 -1.3254883 1.69939 -5.582777 -3.222666 1.8690455 -2.9041016 9.526425 4.272107 -2.414322 -3.5532224 -0.98666567 1.5164251 4.5367956 -2.8070018 -2.3196783 -2.1032038 2.518752 2.4117362 -2.209875 4.0366488 2.071066 -0.77391666 -6.783225 -2.386772 1.9634762 -1.3845071 -4.728516 5.448988 -1.235513 -0.394799 4.3582373 2.1267428 2.0162137 -2.1137033 -4.4172897 -1.9896526 4.857896 -2.7319665 -0.8184596 0.019434422 1.4567851 -6.189484 2.328956 5.5742965 2.384359 3.7787561 0.44093984 -2.9482458 4.1089644 2.707487 -0.21385452 6.6066585 -0.14266102 -0.20376806 4.08427 -0.10732949 0.5709127 2.3257525 -0.24640861 -0.26303643 2.749907 -7.553627 -4.4880676 -1.5092605 -4.1077113 -3.209644 6.1126575 -3.8780384 2.7791796 -3.557687 2.5020378 6.267933 4.3979783 -3.0825908 -2.6007557 -0.41502982 -1.3243232 0.60863245 0.48380318 -5.329912 -1.5520449 -7.430929 -8.288679 1.0492744 -2.1555529 -3.3155646 4.0012593 2.54789 -3.1160738 -0.9384721 2.6233091 4.864951 3.5488665 -1.2435054 -1.6612918 0.9922963 3.539068 -4.400175 2.1354897 -6.2691865 -3.0441883 -3.950979 -5.093838 4.2939844 -5.9859385 -0.56102455 1.6022742 -0.101049304 0.8761765 2.7323053 2.7316873 -0.7737861 -0.6920153 9.636343 9.143739 -1.2165215 2.2236469 3.7348163 -0.41560623 -2.60936 -11.735609 -6.8806157 -5.6082516 5.821785 4.237677 -6.3483195 -1.2775435 0.15099819 9.301872 2.9809718 0.30859452 0.67361045 9.286863 -0.6779432 0.5199585 -7.964484 3.172476 -0.692045 0.81020606 8.021899	Isotanshinone IIB is a diterpenoid that is 1,2,3,4-tetrahydrophenanthro[3,2-b]furan-7,11-dione substituted by a hydroxymethyl group at position 4 and methyl groups at positions 4 and 8 respectively. Isolated from Salvia miltiorrhiza, it exhibits platelet aggregation inhibitory activity. It has a role as a metabolite and a platelet aggregation inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a primary alcohol, a diterpenoid and a member of p-quinones.
135533978	1.275996 17.861362 -11.0600195 -12.561832 -13.246068 -5.94259 -15.598847 9.351503 -5.882163 12.403378 11.350601 -18.230598 13.916459 27.612236 9.487503 -12.625072 12.408162 1.9639527 -26.84772 3.1865578 -3.9025342 -13.116888 -9.73236 -17.687057 -12.050756 1.9038768 2.6742918 27.19096 -10.754818 -13.796314 -5.688758 -0.90458155 4.9774957 14.6336565 12.121863 17.835808 1.61478 12.11778 0.8551404 2.874136 5.834578 -6.806637 3.7784522 -17.05786 -10.727668 -0.76357937 5.2502503 -4.514135 -1.6972746 7.6011953 14.486918 -7.002161 11.200019 18.14522 5.3408756 -1.7404333 -0.5053296 -9.8857355 -2.709639 -6.1140385 4.0744658 -11.988198 -5.729429 17.939556 -3.7719386 3.4756777 2.4086993 6.627526 5.052842 -2.541402 12.1229105 6.378233 -20.19104 -3.1180298 -4.461912 -1.7083977 -12.839716 17.426483 18.631317 12.020141 -2.268585 -7.4516788 6.65514 13.685576 0.8512509 -1.5735252 4.1084266 -2.658906 17.629232 -11.431165 -10.014684 3.0778022 13.8341255 -3.7184362 -2.923309 9.871754 6.45336 -0.4407006 -2.1964414 -0.21646963 3.251833 -17.004305 -20.682465 -11.480754 -0.51931477 4.626238 3.8381965 -4.5546265 4.980809 6.1101594 -7.5272684 1.1037304 -22.290623 -11.457329 1.4879507 -5.218992 -2.4248133 -0.16145912 7.406111 21.021276 14.382992 0.24195358 -3.5836837 -1.4542506 7.9064703 -23.59537 17.490335 9.480121 -4.0200734 11.61812 16.410698 -6.5207095 -18.445456 -3.4918575 23.50458 0.6502889 0.46869725 3.3357158 31.6112 19.068678 -12.739339 -0.8781928 -6.083907 13.975674 12.725941 -30.38797 -8.980931 6.09944 -19.73934 5.296331 0.6482087 -5.453923 -42.820023 8.314122 0.80900156 -6.0449204 14.30229 20.266636 15.99017 -16.18622 -12.954318 12.661749 -5.280866 -13.65239 8.894369 -4.8291636 8.573191 14.711177 -5.5118284 2.8703413 -1.4389393 5.9413877 5.5113664 -0.7069364 -2.1396296 -5.433037 19.38158 11.242938 -4.5141892 1.1980767 7.170388 -4.650338 -16.945808 -8.243943 13.225964 -3.388151 -22.523739 12.838728 4.7441077 5.149702 16.676441 19.944439 0.6784888 -9.37725 -2.9709122 2.3791642 13.395409 -4.1735053 7.6741853 0.26782793 -3.0358477 -8.602246 6.4864225 9.208073 -7.0882616 0.407278 4.0187416 -12.642186 14.048605 4.421598 -2.133731 23.564312 11.799595 -8.147915 16.23431 -5.231769 -0.048315823 2.3182793 9.675651 -1.1222464 3.031526 -5.3949194 -11.557599 8.6772995 -28.698885 1.0479956 11.035232 -4.4925413 2.136316 -7.7639976 4.3367014 12.068476 3.7183704 -21.664183 11.144868 1.5486645 8.625592 -5.0073853 1.0018654 -9.928537 -0.049151666 -3.2530224 -8.049626 -4.2387233 -3.3291993 -6.517849 4.770211 1.7410674 -7.375406 5.974739 12.317038 4.1300683 1.2001572 4.638477 0.8006592 -6.1983385 16.672714 -7.4489965 -2.6569953 -14.661653 0.60741824 -17.513948 -13.526767 6.8432693 -11.573271 13.289307 9.502932 -0.7287731 3.3937724 1.3548982 -7.878277 4.20931 7.6234083 15.202557 5.919697 -0.5872517 4.666904 13.792742 5.711343 -11.289 -22.675266 2.9304233 -7.8738728 3.7596486 13.4883175 -6.153802 -3.600209 2.9867435 16.700891 0.53965795 8.529932 7.592717 16.4811 -1.255096 0.15874113 -12.317553 10.260549 5.8837757 3.6915934 9.559508	Cytoporphyrin is a cyclic tetrapyrrole that consists of porphyrin bearing several substituents including methyl, vinyl, formyl, hydroxy and hydroxyalkatrienyl. The parent of the class of cytoporphyrins. It is a conjugate acid of a cytoporphyrinate.
11234049	-0.64506036 7.507836 -4.4199276 -3.3898444 1.680144 -5.67453 -10.767027 5.693448 -0.68242466 3.7318783 6.0201416 -9.140765 -0.9835092 13.334794 2.4011426 -4.3335266 4.6507626 1.3279113 -10.930221 6.2224975 -6.9998517 -0.084720075 -4.440079 -6.4914136 -4.141363 -1.6223127 -1.168534 6.486042 -2.584087 -4.1615086 1.1335166 2.2069259 4.4486356 6.2853103 2.3252387 2.989507 5.5157022 1.5781877 0.94479257 -4.023739 -2.480905 3.0470848 1.4043875 -2.4597995 -3.5502896 -3.2729228 9.573577 -5.848808 1.908428 1.8795413 6.4391556 0.074504375 4.7595844 3.8152645 -2.4372728 0.41089624 -2.7920287 -6.0857487 -6.072621 -2.000042 0.33947882 -2.0763931 -1.5213124 3.2265623 -2.1589673 -0.32412225 -0.41892987 2.0606704 -1.7020212 5.534183 -0.3315391 0.5821643 -2.3217866 -0.46578923 -2.2351594 -1.1559292 -4.8421097 9.073151 10.09082 7.231745 2.0475883 -3.9216523 3.9256394 3.2134569 -1.0668057 -0.9371134 3.791564 -0.70750445 11.926671 -7.916993 -5.8977118 -8.488812 0.6773156 -1.9259255 -0.9519553 1.8951197 0.26246354 -0.94117093 -4.0610523 3.4158762 -1.1305383 -5.7506776 -7.0137887 -1.7186882 5.284631 2.8256066 1.6574851 -0.7137129 -2.2138734 5.9368534 -3.303636 -1.2293066 -3.6431491 -6.108682 9.623765 -6.547823 1.2475935 2.850108 5.430394 7.891578 4.5877647 -3.3921952 -9.589792 -0.29372784 9.073063 -6.812321 12.075245 6.1825533 -0.23179641 4.4612164 6.0680957 0.17776202 -11.841585 4.742146 14.09174 4.300073 0.9066076 -3.538878 4.605505 8.795981 -2.6508334 -0.23880751 1.2654314 6.505456 10.232905 -7.8078117 -6.2010884 7.1348825 -10.535677 1.971492 10.812381 -4.9226575 -12.648411 2.4411561 -4.1894283 -2.8418417 5.8471994 4.965121 2.448796 -9.033728 -1.5336113 -1.3274193 -10.110366 -1.7513707 4.298283 -7.383073 15.640797 3.4838371 -2.2964122 -2.7546928 -1.1130877 -3.8959007 12.552998 -2.1861422 4.042305 -4.4221044 3.7969935 0.6714821 -2.0878808 4.392368 6.330085 -0.7449602 -3.768562 -4.3096447 7.1037693 -1.6802797 -6.05736 5.0201373 -0.5283406 0.27402833 12.899671 -2.2171104 -1.9148605 -3.047853 -3.8755856 -2.117722 -0.48268944 -3.176505 0.7002586 1.6339899 6.30313 -8.967502 0.6280211 3.8365097 -0.13461873 5.6324377 -1.1219032 -4.1486344 8.739439 3.6941307 0.13265142 8.835756 6.282787 7.3001003 5.9224544 6.523299 -0.11561279 4.2035446 -5.4702415 -2.3090053 4.462556 -17.065325 -8.139204 -4.0216117 -9.854968 -1.2511731 7.0658503 -7.696564 3.3767257 -4.115332 -0.12700188 9.255197 4.926658 -4.1679344 -1.4726989 2.508749 0.12553117 3.1529398 2.6191256 -0.20946994 0.7730757 -12.00478 -9.186776 1.6782241 0.3835744 -2.3283615 8.203468 2.3723223 -6.9622874 -1.082558 6.2852793 7.633276 8.274054 -1.0689918 -6.038206 1.8487246 5.639127 -8.049699 0.017635986 -9.278138 -2.440694 -2.8646173 -8.424538 5.414637 -9.280293 -2.2233665 -3.038776 0.6955354 2.476348 5.7598457 3.2341032 -1.2185376 2.184436 8.831067 15.516482 -5.889261 3.3326247 1.8096948 -2.6616938 -1.1811337 -8.295922 -5.949438 -4.161462 8.2099085 5.0317025 -4.559262 0.3302621 -2.5040588 4.9718018 -0.9053393 2.125687 0.58919424 10.205757 -5.1567607 3.7610664 -8.38121 2.7250807 3.824236 -0.4350785 4.681655	Tedizolid is a member of the class of pyridines that is pyridine which is substituted by a 2-methyl-2H-tetrazol-5-yl group at position 2 and by a 2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl group at position 5. It is used as its phosphate pro-drug used for the treatment of acute bacterial skin and skin structure infections caused by certain susceptible bacteria, including Staphylococcus aureus (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various Streptococcus species, and Enterococcus faecalis. It has a role as an antimicrobial agent, a drug metabolite and a protein synthesis inhibitor. It is a member of pyridines, a member of tetrazoles, an organofluorine compound, an oxazolidinone, a primary alcohol and a carbamate ester.
91825714	-2.983516 5.337814 -2.974823 -5.9210753 2.312411 -8.811558 -9.056579 2.282913 -3.127623 0.7834064 8.92502 -9.312442 1.3516636 7.252354 4.9388385 -1.7441472 4.9564767 -1.104618 -13.998956 8.447591 -6.950272 -5.200264 -0.45221576 -8.593805 0.1626802 0.2857836 -0.45785668 10.452884 -2.6228497 -5.5994062 0.8358531 -2.2819078 6.4003773 7.7012386 0.6946418 5.655011 0.76613283 5.129465 2.3755765 1.2144997 -5.967052 2.7938914 0.6795345 -7.0313225 0.5137725 -5.3678656 8.590741 -6.6657376 -2.0630226 6.481742 9.069148 -0.7319066 6.4763803 4.9402704 1.7341135 1.6470475 -3.8460543 -1.7213542 -7.5394626 -2.3212416 -0.13360295 0.063724495 -1.2161357 3.4145532 -3.2961836 3.043358 2.2820241 2.1127024 -1.4055767 4.570477 2.6893291 3.4911432 -5.363396 0.30662456 -5.443426 -1.7168006 -6.583737 8.156262 10.438129 11.922383 -1.4314322 -6.4163055 -2.6793146 2.685824 1.8186064 -4.026308 -2.347262 -1.5636675 11.390859 -1.8898861 -4.2122235 -6.544353 -2.0522141 4.4137216 1.5713487 2.7757616 1.8146389 -1.4161409 -6.9178905 0.9862875 2.3119156 -6.6199107 -10.22258 -2.4861407 4.370223 0.11137667 -0.105036065 -8.2823515 0.025891665 5.573032 -4.928246 -4.1635504 -4.077824 -0.3844089 8.52805 -5.3742323 5.350522 2.9690099 1.711026 7.3946295 4.6847157 -5.179145 -5.533499 -1.3262222 9.704814 -8.954582 11.104591 6.164596 -3.0490339 2.4409993 6.7553515 0.6627301 -12.133677 6.7330236 10.657457 4.303716 -2.215615 -5.148132 5.3791428 7.8485856 -2.6200085 -3.3955393 -1.4912996 2.8368597 9.507033 -9.824237 -3.6325471 5.0614867 -8.726551 1.9051969 8.457633 -2.5608675 -12.39221 2.3318381 0.15436482 -0.278562 9.124594 -0.34687603 1.2781345 -8.594472 -5.206841 -2.7706783 -7.894549 -3.0948746 7.536677 -8.015956 13.308491 6.9748483 -5.535187 -5.852448 -2.559233 -0.9149535 9.450521 -2.8135223 5.0844226 -4.8890123 4.237983 1.6781288 -6.858172 -0.21567182 7.175144 0.083888285 -5.1375914 -2.4770312 6.088701 -1.1106735 -8.259357 3.174936 -0.27300367 1.6358815 10.413617 -1.9727194 1.1729183 -1.7415668 -7.2263064 -2.0506666 3.8447106 -2.776641 -0.12973122 -2.228774 1.7594458 -10.207998 3.9139771 4.3004346 -1.0090426 2.1081955 -0.7331408 0.45016843 6.415366 5.497638 -4.851494 9.123795 2.3120267 2.1102886 8.262071 3.3039486 -4.4699173 2.9015388 -1.9505398 -0.593167 7.058201 -9.819835 -10.672948 -2.4611363 -6.8188605 -0.45432097 7.5743136 -6.9876585 1.0187839 -2.282292 0.2578212 11.159633 0.9752431 -4.7731123 -2.1929202 3.6052382 -0.07503351 0.6911243 1.1823821 1.0674653 1.9144883 -5.549501 -2.9052532 0.8366083 -2.7671404 -3.4578867 6.0539775 1.1860598 -6.062085 1.5686134 2.5516765 6.490232 7.743019 1.0404022 -8.4890585 1.5295587 5.173591 -5.858319 4.4808927 -8.025034 -1.3045403 -4.5957856 -5.3620005 4.1175456 -7.947089 -0.49748406 -2.5158153 4.730808 3.5777528 5.1641364 2.7594955 -4.654292 3.174253 10.980885 13.923427 -8.75948 3.1428964 6.2115483 0.44502056 -1.0245324 -11.370722 -10.543279 -6.468722 7.452079 5.6535387 -4.2433486 4.7538385 -1.9217277 5.4530087 -4.443189 4.8792396 -0.07453784 8.506985 -5.6251287 3.6725144 -6.3915706 1.0560589 2.2817576 1.6486255 6.6456466	Lenvatinib(1+) is a quinolinium ion obtained by protonation of the quinoline nitrogen of lenvatinib. It is a conjugate acid of a lenvatinib.
15624	-0.5798386 2.1579838 -0.6061897 -2.0843768 -0.67705667 -1.5959436 -3.5941296 2.0201907 -3.2338955 2.8976867 2.93322 -1.8045624 2.0662525 4.4689164 2.4838223 -0.7371009 3.4709892 -0.15507391 -4.219404 1.7186435 -2.3471794 -0.70180357 -0.71696365 -3.5707197 -0.06861696 -1.7425728 0.095571056 3.9477298 -1.4220748 -0.9428023 -0.9477289 -1.0150999 0.5746925 0.70239866 0.98672193 1.3332416 1.3323668 2.0603886 -0.70296246 -0.32438958 -1.0262203 -0.99618554 1.8586099 -1.47285 -1.1406487 -1.8069371 3.0346653 -1.5740398 -1.0643481 2.578208 3.3093755 -0.10765755 2.3761258 2.204278 -1.3052591 0.5613781 -2.7073317 -1.050054 -2.0234728 0.12459913 -0.5213968 -0.55503964 -0.863777 2.7777975 0.37702912 0.7560728 -0.6254735 -1.0614412 0.71233076 1.3089772 1.0297323 0.9820491 -0.68449736 0.79005855 -0.49367952 -0.7358879 -2.9680622 3.810176 3.2198532 3.281603 0.3413917 -0.8618875 0.5219207 0.28581285 -0.74613506 -0.48975784 0.1956616 -1.6803498 4.1297116 -0.5640873 -0.56064403 -0.9507931 0.9115683 0.73605853 0.71193737 0.13482036 -0.35829538 -0.45262557 -3.1192336 0.058404684 -0.081232905 -1.6619234 -3.5909421 -1.5823417 0.5875845 1.1540766 0.4802308 -2.1972568 1.9241147 -0.91519755 -0.60703605 -2.4920666 -3.0899792 -0.843059 0.6873727 -2.0786848 0.66369295 -0.60443676 0.973534 3.1902616 0.8912848 0.25443068 -1.6532714 -0.71683824 3.5336947 -3.416385 0.019530982 1.3398976 -0.2893709 0.036489874 2.1568894 -1.481038 -4.2148666 0.24415457 3.2189932 1.3642285 -1.3467666 -2.519547 1.9913094 2.4418235 -2.1865454 -0.0058370084 0.086694464 2.4796329 4.8123364 -4.002424 -0.5119701 0.5867297 -4.60533 1.6476002 3.105511 -2.3329468 -6.855411 2.3657317 -0.0575314 0.30484068 0.84920335 1.915174 1.806439 -3.4853363 -1.3212528 0.6348455 -0.8509275 -1.9678731 2.6673448 -0.16292435 3.6201928 2.3081346 -0.3392967 -1.0518904 -0.73056585 -0.11390602 1.8669145 -1.4163253 1.5617305 -1.3675448 3.2876506 -0.49411184 -2.575053 0.43900028 4.2569385 -0.48554152 -2.1720374 -0.98952997 3.8119588 -0.7071229 -4.520721 0.3761674 -0.76764095 0.7286282 3.4552248 0.25339958 -0.42708176 -0.88441247 -2.9843106 0.56476593 2.669156 -0.39686358 0.5500238 0.11507086 0.029284388 -4.8570285 2.3099434 1.2126493 -0.9541904 -1.4242091 0.24160849 -2.2529485 2.6274743 1.0522215 -1.0245872 4.0988445 0.40027466 -1.0170134 2.205918 -0.8401098 -1.1283686 -0.054008543 1.4466599 -2.0455208 1.0566362 -0.8033222 -2.3067453 0.8570212 -5.511759 1.067971 1.8876513 -0.71863675 0.09234193 -1.6038754 1.1824319 2.1706934 2.3772945 -1.625156 -0.5538523 -0.22157331 -0.56275517 -0.31754255 0.0320327 -1.6328597 0.36986235 -2.129278 -0.1039592 -1.558859 0.016332757 -0.34161943 0.8718618 -0.9293078 -1.531135 2.6386852 0.3562638 3.4568806 1.3962562 -0.9929758 -0.32908392 -1.1867054 2.2459102 -3.8683648 -0.500408 -2.930368 -0.3896653 -1.6477377 -3.5196035 -0.5120963 -3.6254957 -0.47778082 0.5114573 0.78674954 0.85415435 2.5124304 -0.1682595 -0.9752482 0.7741265 4.427224 3.0157137 -1.552658 2.2879531 4.1862125 1.2405789 -1.6119771 -5.14098 -3.226813 -4.188806 2.736183 1.8988853 -2.2724357 1.6467057 -1.3805223 3.2656808 0.9543028 1.2248299 1.4756343 3.5450337 0.5501756 1.353671 -0.48579818 1.4808917 0.055404577 0.4196056 2.5499432	2-allylphenol is a member of the class of phenols that is phenol carrying an allyl group at position 2. It has a role as an antifungal agrochemical.
447876	-14.427949 17.880283 -12.071357 -2.0840874 2.3642554 -34.682026 -9.859602 2.2617211 1.7853111 1.8434289 7.2573853 -27.593348 -6.275436 19.55059 9.204513 1.5959845 9.001043 -1.3654187 -43.47157 16.516151 -19.580389 -26.585428 -6.7734413 -21.958143 -5.4152727 11.2957535 0.66410476 23.53875 -5.1843104 -14.543121 -1.095927 -12.180354 19.208218 26.737127 14.313099 14.062118 -7.58001 5.8728905 -1.9325686 0.23363335 -12.197933 5.235768 -5.2095885 -14.977156 -7.9260674 -12.997257 16.266912 1.9532497 3.207468 29.721624 15.664164 -3.9544194 19.653343 13.002406 11.87781 5.7557917 -15.916178 -1.2637618 -12.305519 -7.594065 -1.75657 -3.6667767 -0.13823357 12.347336 -11.830957 -2.3835442 16.606619 21.592554 -6.6225505 0.5696239 7.300297 15.65055 -13.812627 -5.9438367 -1.0821078 -19.259914 -31.635313 31.147728 27.335144 24.919825 3.1550336 -21.229218 -2.5233746 11.639995 6.5021424 -6.019257 6.53283 -3.2864602 32.39252 -11.794693 -6.5926027 -17.551346 -2.3257961 8.539981 -6.227084 11.707843 8.09153 5.9238167 -17.186152 -4.2918577 7.526699 -20.023428 -35.121643 -5.9625807 31.520912 1.2624574 -3.1602557 -8.31047 4.6580486 16.758593 -17.637426 -12.855291 -12.577838 -7.2124734 30.749033 -17.568968 9.516636 1.5718535 12.990221 26.475786 17.81722 -4.2808642 -28.372353 -9.302414 30.174088 -35.266773 38.093765 20.67533 -13.433437 18.373812 15.847732 -4.1885877 -32.17963 20.848831 45.050648 17.315544 4.763961 -11.0677 26.634998 28.087685 -9.2864 -11.347814 0.7238668 19.172491 42.448357 -22.980785 -12.787679 19.955755 -31.138708 1.0010291 24.741037 -5.6725597 -50.60892 6.8060713 -4.055973 0.58333325 41.00211 5.5784063 11.608605 -29.49605 -20.059309 4.3822145 -24.14639 -12.260636 19.883562 -14.05434 52.535778 21.554226 -22.074371 -21.572884 -7.69114 15.942186 28.31794 -11.736734 2.7345407 -13.338442 20.050962 21.073414 -13.694628 7.2946024 1.201685 -2.6910505 -29.416231 -15.451407 16.805075 -12.377791 -12.594714 6.70177 10.997204 1.625464 27.046894 8.013953 7.288781 2.251182 -18.92694 3.521094 17.35145 -3.2009177 -3.59783 -3.0888927 3.933716 -30.500395 14.884462 25.176416 3.5625472 1.5865322 -2.1067884 -9.008404 12.528302 9.300918 3.6577492 16.027988 3.8191757 -8.805579 15.609687 12.051504 -4.3722987 5.6043687 -3.6066022 -10.396082 15.449887 -32.628197 -19.156202 0.19124368 -26.962664 -16.65496 7.1151457 -13.707037 1.2455932 -6.198293 10.60545 25.123363 9.088861 -3.4050694 -7.316206 -0.80407923 8.957154 0.9307866 -5.879876 -7.5055337 0.3384418 -18.376923 -15.803542 4.879387 4.2499113 -11.777825 10.700228 -3.4488118 -9.285786 -0.35821626 21.813677 24.04909 -5.321385 11.5626955 -11.03779 9.703308 18.23076 -23.23344 -3.342235 -14.050748 -6.49004 -21.242601 -18.09412 8.090121 -22.397491 -2.2576027 5.2108727 8.543264 13.129516 10.168267 7.513628 -12.223767 0.19462073 28.608744 34.618904 -5.994203 11.3129635 11.716066 2.1455507 -4.270936 -35.15255 -20.442177 -11.869515 21.59823 27.321222 -21.259047 -2.4732435 -0.22799936 32.67014 1.3853285 6.0430574 -9.11473 33.490215 -11.340173 9.176072 -23.465418 13.429655 -6.5023937 7.324018 15.523965	Devancoaminyl vancomycin is a glycopeptide that is vancomycin lacking the vancoaminyl residue. It has a role as an antimicrobial agent and a bacterial metabolite. It is a monosaccharide derivative, a cyclic ether, a heterodetic cyclic peptide, a polyphenol, an organochlorine compound and a glycopeptide. It derives from a vancomycin aglycone. It is a tautomer of a devancoaminyl vancomycin zwitterion.
45480567	0.7639606 3.3446913 1.4856628 -1.808273 -1.4928303 -4.530503 1.2493832 1.9565972 0.91016406 0.8744782 3.6806238 -2.196353 -0.4329116 1.0993366 -1.2103205 -1.7457258 -1.5566219 -0.8602017 -4.2326255 2.6124454 -5.1022363 -3.7884583 -3.5564284 -1.9400103 -3.2963948 0.8659778 0.32862064 2.4583178 -0.8352781 -2.2976828 -1.1199722 -2.1839583 0.19253829 2.1567845 3.5173647 1.6336334 0.42080048 1.8206391 -0.83243436 2.352844 -2.538995 0.21928 -1.7250521 -2.011149 -2.7734764 1.0281167 1.8689225 -0.49252462 -1.6896883 0.1642338 5.3691177 -0.7314216 1.3796523 1.7306719 3.698635 -0.69669855 1.1777017 -0.41486382 -2.7313595 -1.095433 0.43296248 -1.371008 1.7376642 2.4900868 -0.97621834 1.9561578 2.0464685 0.44527394 2.0493073 -0.9941224 0.44945747 2.8123598 -4.6784496 -0.2869782 -1.9452157 -0.24130064 -3.66945 0.24645683 -0.009970129 2.0080333 -0.9488184 -2.5285916 -1.7178624 -0.7339113 -0.4105072 -1.5961174 1.3822943 3.4190633 1.905285 0.8512026 -1.7570148 -0.7105463 -0.25148648 0.63064367 -2.7859044 1.9681294 3.7514365 -0.43645048 0.44578642 0.24289717 3.1150687 0.84046066 -2.310916 -1.21964 -2.2360373 -1.8009553 -0.3817383 -1.1625655 0.81675625 2.5663984 -2.7308722 -2.6773345 -1.2940143 0.6795709 2.6390052 0.7235067 0.36193424 -1.3631724 1.598963 0.7095115 3.5945256 -0.86833483 -5.0136375 -0.59746766 0.44881698 -3.2693732 4.7534046 3.9862332 -0.06194134 1.4561824 2.5002208 0.09037498 -3.685619 2.422575 3.2137268 0.8074683 2.520594 -0.7091356 5.1728435 0.68554926 -0.15498605 -0.22429615 -0.624291 2.1533315 4.583296 -3.9750896 0.13627172 3.9425998 -1.0574703 0.29673126 1.4239312 0.87066257 -4.720893 -0.88819814 1.3220726 1.0503957 3.393215 2.280392 2.3580818 -0.80423373 -2.0761786 1.3488599 -2.6181593 -2.1660242 0.5771734 -3.6067874 4.39559 1.2324761 -3.7070017 0.35474682 1.6050794 3.2858064 1.3453069 -0.3952273 -0.5033739 -2.2496529 4.710197 2.2790017 1.3270332 -2.406298 0.49607465 0.37975875 -2.2727418 0.14684051 0.7578809 -0.40581018 -0.45396358 0.95261884 1.3532883 0.5474727 2.753654 4.329092 1.6691287 -1.1535039 -2.027427 0.3265167 2.1644201 0.18839845 -1.7885195 -0.99796474 -3.8749816 -0.36238655 2.7828 4.115416 1.1520789 0.91303366 1.2822553 1.0233744 2.7158968 3.1468005 -0.5488887 -1.504195 -1.7912668 0.5285914 -0.19252536 0.37141433 -1.8070037 1.746985 3.5027645 1.2085564 -1.1897101 -1.286599 -1.8828185 1.9840316 -2.6177197 -2.3337584 -0.19003147 0.11267637 -1.5667939 0.31711832 0.25270647 3.416132 -1.9535214 0.047307536 0.90619576 -1.5184332 2.449671 -1.9802666 -0.7584206 0.10867012 1.3856528 1.1028874 -0.31913838 -1.6997259 3.0018644 -0.8821372 -0.96135044 1.0265512 -0.12876725 -0.6041063 1.6585563 0.7152126 0.22959574 1.1774879 -0.60105443 1.1480918 0.18890977 -2.3640463 1.080726 1.3194494 0.6514795 -0.22215256 0.87837756 -0.124199644 1.6801914 0.2846872 1.0144874 -0.005534034 1.5360601 -2.100225 0.6817831 0.84053296 2.9722855 -0.06274176 4.2540007 1.6021626 1.9576143 -2.3400788 -0.9125298 0.48473972 0.545913 -2.2612805 -3.4488344 0.015078316 2.767291 -1.2784731 0.26975688 -1.0427034 0.28400695 -0.56576824 4.1571665 -0.41085628 2.0956547 -3.7467632 -0.42361897 -2.348972 -3.2736597 1.4393528 2.8422103 1.2391169	2-phospho-L-lactate is the dianion obtained by removal of two acidic protons from 2-phospho-L-lactic acid. It is a carboxylic acid dianion and an organophosphate oxoanion. It is a conjugate base of a 2-phospho-L-lactic acid.
445354	6.41511 5.33746 0.30661607 -6.451123 -5.6454177 -3.0135877 -7.667941 0.48110008 -5.1474853 7.2700076 13.620634 -6.5403585 6.005676 9.266632 4.537337 -4.9921823 8.676383 -0.52261734 -9.346247 2.523305 -0.21723698 -6.1960006 -4.3962345 -5.4930305 -7.067405 0.772639 5.7416873 15.52334 -2.5860014 -7.8075705 -0.2773776 1.2317516 -1.8935894 3.6853573 12.095833 3.5502102 3.026903 0.607506 0.79971355 0.0167754 0.89712834 0.043318495 5.3682747 -4.9816623 -0.49039626 2.9864864 0.51452094 -2.323962 -0.08482851 -0.47757143 6.7152925 -1.5013722 0.2225739 2.4653275 -0.18341948 2.3075016 -2.9511995 3.0749123 0.39840105 -2.3058765 4.5554986 -1.5642427 -2.6285558 7.4334083 -2.1299927 1.8432678 1.8193916 2.098205 3.4618294 -6.1623836 4.846489 0.032556728 -8.709772 -2.5145273 -1.5153606 -2.4920025 -5.982815 8.658857 5.766164 4.172205 -3.465524 -0.927042 -0.77835584 8.102236 1.1701936 -1.7999433 -4.036832 -5.6921763 9.253358 -3.8625045 0.7564098 -0.90445656 3.852718 2.12271 -0.6819818 3.192967 0.4120864 0.92466044 -4.085638 0.42090815 4.1111083 -8.138117 -5.2719417 -0.56456256 -0.53162265 4.928865 -2.7337303 -3.4481635 1.7369351 2.9255893 -3.0506094 3.513521 -7.062358 -7.2534823 2.773412 -5.2581763 -3.6585803 3.7072115 3.87435 9.987223 5.2009115 -0.0140720345 6.3869834 0.19764757 5.714443 -11.260022 7.5532546 3.571458 -1.8999102 6.726759 1.0408083 -1.0746195 -10.062334 3.0606525 6.5801535 0.41759104 0.41836742 -0.2283838 12.063569 9.114667 -2.6742678 0.74523205 0.6183815 4.3077054 3.8911164 -14.626748 -6.981198 5.529226 -4.0230327 -2.631251 -6.034107 -1.3191832 -9.052455 4.320999 5.309385 -4.774157 -1.1147766 6.3953404 8.692248 -5.709153 -5.4314246 5.519908 -1.2711957 -4.7632923 0.23007187 1.8266973 3.122116 8.114293 -3.9691439 -0.8150808 0.32219508 9.205087 -0.9505323 3.8318892 -4.846812 -0.20704758 3.3275042 5.434531 -1.9310026 0.40829778 0.7308092 -0.3172681 -8.291836 -1.5111964 1.2073808 -0.99900866 -7.206463 2.2582555 -2.8093486 0.33731022 4.648425 6.5873404 4.829328 -3.937063 5.1956425 3.7984293 7.9507337 -4.949606 4.3561506 4.038642 5.112992 2.1579509 1.8729129 4.312767 -1.4419916 -0.6226857 3.715014 -5.409497 4.473596 -0.9457403 -0.94665897 3.134127 2.8273122 -3.1726904 4.726826 -2.4489226 2.5238147 -3.8769047 1.4484583 1.738468 3.757856 2.9190772 -6.2401066 0.69962907 -4.0601573 1.7823491 -0.23631747 0.56363535 1.3527071 3.643058 0.17611408 3.2628667 2.0099142 -4.870237 1.2115145 -2.6914177 -1.3776034 -4.3373346 -4.0417614 -8.625228 -3.9408824 -0.08834094 -2.68192 -2.083012 -3.036256 4.0300546 -1.5600337 3.1775844 -3.6888988 2.935152 1.474194 3.2496932 0.89474434 0.10095738 0.47505543 -1.4095225 4.8871293 -1.2525213 -1.0546594 -4.4950304 -3.1986842 -3.2711582 -6.762379 -0.5118637 -5.3405166 3.7068925 5.792645 2.0040824 4.1295505 -1.1621606 -1.973408 -3.015944 0.2372734 6.102922 -2.397271 1.7146744 -0.398993 5.489293 1.1674302 -2.627433 -10.780862 6.633828 -3.36507 0.3220613 1.538433 -0.24643177 -3.2576196 1.1191701 5.8939652 6.8573647 2.8565505 2.4816113 3.6082785 2.5907235 -2.7774472 -5.9103947 0.21310231 2.0365505 1.5272758 3.5368836	All-trans-retinol is a retinol in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a human metabolite and a mouse metabolite. It is a retinol and a primary allylic alcohol.
86289274	8.13323 23.018164 5.5705595 -10.275132 7.12643 -26.560284 -5.530287 17.29449 1.4276596 16.24431 20.250265 -17.301195 2.2554498 8.184273 6.142174 -10.277344 8.99806 3.6301181 -38.600822 14.274925 -20.238022 -18.288042 -18.042112 -23.561373 -18.647814 10.888172 5.300661 24.612053 -10.737521 -17.103886 0.43657795 -2.1759942 2.6444955 18.890078 26.00093 11.669232 2.3791692 25.261024 -0.37941277 6.2292094 -11.256722 -5.0152483 -6.1893635 -9.223239 -23.84851 1.4351724 5.9232697 1.5703741 -3.1413634 12.278371 24.045101 2.1865244 15.6388 14.102663 19.409807 -9.98043 1.7839682 -0.49423385 -6.991134 -15.754906 3.7390032 -17.209743 10.780668 24.38249 -1.5081465 -0.06397543 5.3119726 1.0385624 8.42503 -0.30273753 1.9909015 5.765904 -23.839909 11.902683 -1.8215021 4.505121 -19.306883 14.15441 7.9812245 7.3071485 -12.079834 -8.74834 0.41217905 14.813182 2.623105 -2.8321464 11.940211 6.478446 23.260954 -15.49255 -2.6066263 1.5200884 12.7116995 2.15243 -6.5312724 -2.4088602 14.462046 -2.6829042 8.816092 7.280025 13.118083 11.160437 -14.915948 -1.9360216 -5.4758697 1.9515941 2.6933703 0.40379506 10.400347 26.252996 -20.455452 -1.1121548 -18.336845 -5.511088 13.548599 -3.0333817 -6.5780096 6.0120034 17.285948 19.905441 25.170748 0.19252999 -24.455496 -0.12709707 15.179457 -32.594677 32.664474 22.134119 -5.775414 25.841738 19.33772 -4.653588 -20.239468 21.274555 31.068085 -2.5029085 10.620897 1.1478602 34.065258 18.040108 -4.508547 -4.208199 5.7613416 18.861454 32.26716 -32.496464 -10.416417 32.29851 -29.51189 3.32198 15.869504 -0.61657965 -28.138851 6.321048 -10.000421 7.347498 20.44597 26.105974 32.904903 -13.623309 -20.421778 4.0535116 -24.127779 -13.461157 14.306399 -9.790475 31.662075 18.52959 -17.94491 1.8166165 8.459918 17.07147 11.117684 -4.740554 -0.04395647 -5.822174 31.661665 10.894804 -8.55356 -9.372891 1.8071735 -1.5694203 -9.255521 -1.5493703 19.86076 4.4784927 -3.5911252 -5.18796 5.2226477 2.9928248 15.818437 18.880041 2.6899137 -5.880077 -3.2163143 10.547834 5.4032364 -0.79419595 1.4603256 -0.0226048 -9.899576 -9.599169 14.154198 16.281473 3.7548964 -1.5413039 2.8860319 -5.3407655 12.728419 11.645583 0.90709424 5.7681775 4.8324537 -3.1480517 2.861342 9.680637 -7.643298 5.8415585 17.144669 -4.106206 -5.955289 -2.9511569 -11.810566 11.288276 -26.894348 -7.0540214 -10.009071 0.879873 -1.246152 2.4658368 0.77351624 13.603079 -8.705626 -7.893263 -0.60449004 1.5214201 23.754366 -5.3847556 -7.338954 -6.9506555 3.8943353 -1.678432 0.39242393 -6.671518 12.350897 1.6928656 1.5457063 -9.958574 -6.544192 6.199717 18.187475 7.139845 4.690335 2.6424425 -0.84470636 5.1946383 9.735705 -24.564812 -10.040896 -5.997902 -1.9726353 -12.43407 -6.987813 -4.932153 8.708556 -2.96991 11.64495 -0.56048054 13.61989 -8.247518 -3.4886463 2.789367 12.670457 -1.0425632 19.920483 14.022372 -5.1722126 -13.380098 5.287094 -1.1025436 -2.7405784 -4.114185 -10.473026 0.107168965 16.670536 -5.5993395 0.9615255 -8.327387 13.203847 0.29747793 17.328257 -2.9115264 17.241009 -5.7945223 5.0682063 -18.79769 1.0984775 8.918434 7.744118 9.227728	(2E,9Z)-octadecadienoyl-CoA is a polyunsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z)-octadecadienoic acid. It is a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and an octadecadienoyl-CoA. It is a conjugate acid of a (2E,9Z)-octadecadienoyl-CoA(4-).
114948	1.3618774 7.2474303 -5.5150967 -3.3437173 -4.9283857 -10.533861 -9.34385 0.9423643 -0.29120618 4.611734 5.276567 -9.580735 -1.2367764 12.609354 0.1265763 -0.34940657 11.629837 1.5338682 -11.8944435 9.443223 -7.7283545 -4.071621 -12.140131 -6.494324 -5.781125 -2.7801611 1.9149188 17.395906 -5.8890514 -7.563572 2.2028697 -4.000597 0.14477682 8.88706 11.304903 0.4176974 1.1840029 4.0882397 -7.8087215 0.5743666 -3.1658425 2.599883 8.070733 -1.9778261 -4.277755 -6.5723057 6.7462745 -2.3418202 1.3007667 3.9444408 8.9516535 -4.935978 4.508935 1.3933737 -4.1227612 1.9268504 -2.6091478 0.109913945 -7.2031446 -3.7665856 2.1927767 -3.33324 -2.7601008 13.450473 -6.0053954 -1.1125526 1.248668 7.3169317 -0.40887794 1.058403 -5.363634 7.8916345 -6.806115 -3.322102 2.0691824 -5.132023 -8.660413 13.170871 10.503958 15.310162 -2.6794481 -1.148613 -0.96157295 14.676735 0.10217938 -9.885248 6.960998 -6.042514 19.165657 -10.903574 -1.8134346 -1.0975857 -4.737066 3.7098489 -8.175938 10.552936 -5.4684653 3.1831632 -8.797747 1.0718538 -1.306931 -10.120693 -12.870826 0.5645213 12.172062 1.8983783 -2.1384294 -10.730011 -9.483278 11.882545 -2.618324 -6.5236564 -2.2839909 -3.0591385 16.125505 -11.107491 3.78705 5.0995836 7.8888235 11.487203 -0.92102903 1.4325451 -8.11408 4.017994 12.201837 -14.819628 17.580732 8.666577 -0.21821345 8.738929 10.915757 -0.56636864 -18.297535 9.96234 16.576366 1.9452987 4.888234 1.6204902 8.751651 14.111773 -4.9783907 -3.0628085 -0.19404642 5.9325876 9.527417 -5.430564 -8.704293 9.716691 -8.601892 0.8557886 2.6104147 -1.9471352 -16.43025 2.7951155 0.6063431 -6.3634286 7.450039 3.7374768 6.120967 -9.64476 -9.991117 0.90859574 -14.77865 -7.271416 -4.8033667 -10.167485 19.155321 8.228656 -8.500539 -7.934347 -7.123718 4.064207 9.054827 -1.5737455 -2.0860243 -7.25381 0.78369874 13.420772 -9.624351 0.46558663 6.244321 1.8188852 -7.0392227 -0.7529994 8.999532 -5.974015 -5.766267 7.8373027 -1.7740054 6.877225 14.098462 2.1130867 1.9272559 -5.4975224 -3.2595057 2.735531 7.091631 -0.3968364 2.7586858 5.9209747 8.5362625 -9.011703 3.4933445 6.2363577 3.9410086 6.2281795 7.7749686 -3.9851656 4.126562 7.2110286 4.487765 0.5242889 -1.0704035 -0.3708844 6.2635865 5.1656594 0.23270938 -1.9762495 -7.899757 -0.3442075 7.5476975 -13.881825 -4.6843114 -5.901199 -11.577826 -5.7562904 -0.33411413 -4.865409 -2.2937398 2.5749912 1.9917467 2.9240618 2.6932614 0.4388649 2.298743 2.094003 0.8980167 2.2981715 -1.5107956 -4.6010575 -2.7405415 -9.160678 -8.494995 0.13788685 -2.9128647 -4.938215 2.0909677 4.2919307 -7.0935717 -2.727481 10.892598 8.387421 2.0378938 0.91563034 -6.6753044 3.929934 6.520178 -10.650638 2.4918363 -2.4150891 -4.9235816 -2.1264563 -10.880998 0.4870687 -11.579066 -2.926282 0.16433209 1.116811 7.1389885 4.0041456 3.2128403 -9.283601 -4.953355 14.531028 15.478838 -7.402792 3.897941 2.9038415 -9.237866 -9.651085 -17.676222 -6.385494 -10.071246 8.036718 5.1130996 -10.690138 -7.120929 1.8801012 11.541203 2.2656517 4.448019 -2.3665445 20.410282 -5.189221 -3.4811642 -13.76321 1.7212836 -2.865224 2.3323658 8.977078	Dihydro-alpha-ergocryptine is alpha-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. It derives from an alpha-ergocryptine. It derives from a hydride of an ergotaman.
46173228	-0.060578536 6.4238186 1.8857634 0.3266402 0.47761193 -11.506038 1.6062579 1.2959884 6.0866513 2.7147872 0.65663236 -3.739488 -5.062008 5.368291 2.1200476 -0.88389367 3.1213923 -3.1364908 -13.199064 7.2757607 -4.077581 -8.005005 -7.0852933 -2.2916236 -5.9637847 1.1602643 0.55453026 3.1424062 0.53759855 -2.461584 0.4550941 0.36524922 2.1685786 4.722128 9.608164 0.6808981 -1.0787721 4.8431177 0.58203995 -1.0346237 -6.538853 2.2337863 -1.8677773 -0.5402695 -3.5394287 1.1464772 0.890786 2.4137895 -0.63750666 8.730358 4.878032 -1.5341923 4.64468 0.7431961 7.791786 -0.3401583 -1.7260746 3.5839698 -2.9927328 -2.5375853 2.1789286 -4.4358664 2.173357 4.787475 -2.5379648 0.41475675 0.95046324 1.8844357 0.17110683 -3.3386803 0.50247306 3.5838413 -5.9421678 2.99121 1.1335869 -2.00793 -8.222801 6.12632 -1.03482 1.0797032 -2.7249446 -4.1437244 -2.5329351 0.6575394 0.8797999 -0.59446555 6.561477 1.2622962 4.2766933 -2.3013866 -0.71584636 -0.9289877 0.6211433 0.30109113 -1.0700308 -1.7592082 6.2074285 1.1327578 1.3564067 -1.5997014 5.515114 1.3303943 -7.536597 -1.0835353 3.4802482 0.97763735 0.252415 1.6911042 2.3868625 2.7173085 -4.8385406 1.379664 2.1334364 -1.0265026 7.5035276 -4.55271 -2.151865 1.3134183 5.067545 3.7759743 5.516778 1.5560613 -9.398017 -0.7325736 2.1540744 -8.423225 7.836751 4.8364534 -6.0238833 4.9795384 0.6780653 2.8011081 -6.2052245 7.4996724 12.154251 1.6305785 5.544188 -1.5128957 8.450363 7.0326653 -3.331902 0.53797746 1.6341951 2.4583137 11.830389 -4.510559 -4.428251 9.16866 -7.483458 2.3467398 6.66568 1.6818401 -7.219348 0.97155064 -0.7871419 4.1913652 9.969633 6.066877 9.916966 -3.1988587 -7.7604523 1.3418989 -6.0548224 -0.6854797 2.6662512 -2.3544188 15.170297 2.8251314 -5.125706 -0.5739787 4.737621 6.640405 5.0186796 -2.1091204 -1.6215798 0.3761278 7.7293706 5.1972103 0.479311 0.565998 -5.1601973 0.49501646 -5.063559 -0.26523188 2.2698088 -1.6458498 3.2438874 -4.527717 0.9057274 -1.4226816 3.9102762 4.015563 2.1680286 1.6738828 -0.62005854 4.884511 1.9260676 0.28772587 -1.3048955 0.19918144 -1.0182214 -1.2808217 4.7135153 6.3885546 3.5149806 0.75199133 -1.5126028 0.85781854 1.5699838 6.020206 2.0323403 -0.23729809 -4.2632494 -1.3055801 -2.2540052 3.2469242 -1.5476006 2.1585698 4.4184256 -3.070828 -3.0257492 -2.3233254 0.033639923 5.317579 -1.5265296 -6.005395 -4.744499 1.177385 1.832887 0.62014884 0.3863098 2.029282 0.55556506 2.2034261 -2.2675443 -0.4674781 6.3055205 -1.0908984 -6.1405883 -3.1654627 -1.8871557 -1.0261698 -1.2393943 -0.7302478 5.674028 0.83899266 -1.086922 -3.3526635 0.068203054 -1.4352468 2.135474 1.5005082 -2.8906157 2.5927074 3.663212 4.7192116 -0.53406346 -8.161195 -3.3026242 2.2362242 -4.1558895 -2.7095206 1.4794221 0.15997612 1.8127211 -2.498533 4.7771344 0.5047973 3.451714 -1.4620365 0.21885298 1.8521 1.2434947 -2.4961898 8.095618 8.218414 -1.0677845 -5.6332564 2.3888216 2.8271308 2.372294 -2.8079612 -0.90364933 -0.68088055 4.3892775 -5.647813 -1.690832 -2.8282669 5.2720537 1.0281955 1.4942025 -4.1644216 7.8034 -1.351079 1.5635862 -6.3610473 -1.8916018 -0.4019963 4.785121 3.0386138	Alpha-L-galactose 1-phosphate is a L-galactose 1-phosphate compound having beta-configuration about the anomeric centre. It derives from a beta-L-galactose. It is a conjugate acid of an alpha-L-galactose 1-phosphate(2-).
11617875	0.037218977 6.559767 -3.8540528 -5.095955 -5.671535 -9.61441 -9.835053 -0.31787166 -1.3656234 6.096978 8.540575 -9.294261 3.8692477 9.847276 4.348052 -5.695767 5.296248 -1.8248452 -15.699549 3.3114696 -2.375632 -11.907952 -5.830672 -4.511495 -6.8190484 -1.2480869 2.4005775 14.478086 -1.4765518 -8.299875 -0.1484072 -5.0635476 -1.6435096 5.906229 9.188218 6.6277294 0.95283294 3.4117532 2.2385013 2.001712 1.0725584 1.0376216 3.024029 -7.4253063 -1.2292656 -4.6553273 -0.015671447 -2.7329664 -0.37803474 5.0250072 10.052672 -1.3870335 3.6788855 4.8441114 1.3565577 1.2149849 -3.077378 -0.99814135 -0.5683753 -3.1170664 2.1910384 -5.7895927 -3.46665 7.784997 -1.8596191 3.279301 7.001362 6.63564 0.574823 -0.7663744 1.9495707 1.4773108 -9.209344 -0.8576395 -1.2166629 -2.912419 -8.477943 11.5692215 6.2505956 9.308624 -2.7539775 -0.2758861 1.4596083 9.172127 1.7616844 -5.1910176 0.84317183 -5.138108 12.402571 -4.4840546 -1.2790288 -1.4345529 2.0991938 -0.8906342 -3.777284 3.8303368 3.023886 3.0733933 -4.2344656 -2.0596414 2.11116 -8.327149 -9.158634 -2.6500485 4.2057853 3.340321 -0.020041853 -3.7142577 -0.9256645 2.1479852 -4.850033 -1.6835127 -7.559119 -5.796219 5.6944156 -1.1952903 -1.9009913 3.3354566 5.3851323 9.088936 4.8607635 -1.7748301 -0.1753957 -0.5488337 6.0026364 -11.768996 10.782443 6.239246 -3.3369114 4.241441 7.1271954 0.90492284 -8.522685 3.1808393 10.471985 2.2133932 0.11246034 0.16427635 9.444329 8.919138 -1.3210776 -0.6171301 -4.5970707 3.946389 5.822009 -11.644536 -4.4087577 1.7587827 -5.25899 -5.037572 -1.2646408 -3.379886 -14.597262 6.0214443 3.4586415 -5.4233856 3.7088742 4.713981 4.030076 -6.044426 -4.454004 6.161943 1.5954863 -6.6374745 3.6080058 -0.12928043 8.889918 7.3683987 -9.344844 -4.02891 -1.2880348 9.747026 2.5148134 2.5672317 -4.1423807 -3.5417404 5.748065 5.1280723 -2.937603 -1.2149551 1.0373328 0.16682008 -11.937003 -4.8765783 1.1151657 -0.90730685 -13.117624 6.046345 1.9933901 2.336317 4.88995 4.793501 1.394776 -2.0116878 3.726904 -1.8575583 10.995414 -2.0654714 2.6134892 2.3014598 0.37453103 -4.3494945 -1.3697487 6.658234 -1.0986267 0.95462495 5.2577024 -5.9050546 7.624266 0.85619336 -0.63916165 5.362431 4.2218413 -5.588206 3.7733634 1.03369 -1.2585812 -0.6796419 -0.3650778 0.35228136 1.2990853 -3.5482175 -4.4731264 2.3875487 -6.0721283 0.91563255 2.8472426 0.22229746 1.7159597 1.1945677 3.1893964 6.8103175 4.61724 -7.317821 4.044352 -0.70797354 -0.32385653 -3.8002436 -3.6640892 -7.6343994 -5.8892837 1.3292099 -2.9803584 0.53775954 -0.94422734 -2.9520788 0.1489455 -0.48864397 -6.272878 -3.1914697 4.321935 2.250208 -2.5923479 1.8367801 -0.6039267 -1.3166246 4.34948 2.089045 1.0274458 -2.9365435 -0.9412927 -5.8795347 -4.7393594 1.1100585 -4.0107503 2.9485905 4.4233327 2.5165584 2.5036492 -0.016002394 1.373117 -5.3341203 -0.9272185 8.276181 3.1188502 -0.5821157 2.3734293 9.811482 3.0929012 -3.2406962 -13.515102 2.5086696 0.017734013 8.727138 4.3228903 -0.5712275 -4.2729006 2.200531 5.8076863 3.0541687 3.252267 4.7569337 6.815513 -0.3621317 -2.0451653 -8.995447 5.5172 0.07872281 -0.4129929 6.901191	Rotiorinol A is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, a methyl ketone and an organic heterotricyclic compound.
86289866	0.6645033 3.4272883 0.98735064 -5.5743885 1.1837432 -4.8476453 -0.7802119 4.438855 -3.6833215 2.738065 2.3937047 -7.5454082 -1.0876935 -2.103115 -1.2192898 -2.9105499 -1.2901444 2.8023863 -7.201203 1.2094169 -4.9342065 -4.2224517 -0.49210954 -10.304245 -1.9767925 5.216424 1.2387685 6.199074 -4.226763 -4.344883 0.62465566 -3.5921252 -0.82347333 4.9582467 5.0442953 5.0443273 -4.044028 10.683759 -2.3919137 5.765289 -3.1102107 -5.2274776 -0.43033734 -0.6710558 -7.905103 0.44396475 -1.8867509 3.098248 -0.33708075 6.525127 4.309962 3.1964738 3.8847377 3.7053745 3.1753266 -4.8238397 1.8680129 0.11841588 0.9116015 -3.0917666 -1.0095334 -8.472825 2.6525266 8.661978 3.2954803 0.084398866 0.3668234 -0.89791226 1.4748508 -1.269556 0.5765022 -0.15666433 -3.2682128 4.782599 -2.1666644 -0.30936715 -0.7008251 4.804548 1.0697849 1.379438 -5.774623 -2.4833336 0.20912275 4.420794 2.4399571 -1.7252165 2.6411297 3.0489652 8.974307 -3.235409 0.95676005 4.0970397 3.441673 -0.48272845 0.8329018 -0.4607349 -0.06790227 -0.7114169 2.2370903 4.825979 4.1434155 3.3530047 -4.825742 -2.2071733 -5.269564 3.27137 -0.4872458 3.2392724 2.2532427 6.2892523 -4.037287 3.4104862 -5.9785385 -1.5144744 1.6282427 -2.1523972 -0.75301695 3.7878432 3.4731765 7.429878 7.4359426 3.6747966 -6.6593556 -0.72873354 1.5341456 -8.549443 5.535605 8.138003 -1.3539355 3.1608315 8.204148 -4.365318 -3.685322 3.002699 5.3387585 -2.33029 2.5080144 2.070301 11.834014 -1.0316157 -6.3005185 0.66143584 0.32439557 4.567381 8.968407 -11.119649 -4.1586833 7.8300605 -5.7177405 2.1000993 3.2542763 -0.942327 -5.6459756 2.52018 -3.5550814 3.4745488 6.300539 7.9819393 10.840647 -0.05200938 -7.8403826 1.2267735 -3.9550083 -5.6193266 4.8980784 0.06685066 6.803583 5.8902044 -3.1812444 5.2674103 2.5158775 6.3728123 0.55651194 0.14571375 -2.1412945 -0.38044256 10.577411 4.9543014 -9.157177 -10.245341 0.9724482 -0.5068024 -5.025518 1.3579079 5.3407817 3.5804784 -1.9824295 0.7013846 4.6747932 6.5718164 3.5656452 9.543014 -2.3209083 0.28559837 -1.0227845 2.3634088 1.62579 4.8501005 3.7935562 0.5366463 -5.60874 -0.8186349 2.9439495 4.051395 1.7219399 -6.115873 0.7515788 -0.06972178 1.0596656 1.4658666 -1.178776 0.11389297 2.9678125 -6.5062914 0.3293835 -1.4418405 -6.3484564 -1.2953243 6.8021193 -3.6969025 -2.704023 4.6101418 -3.3116024 4.7589383 -13.469601 0.81648755 -4.0536747 2.5663447 -4.690811 5.553053 0.02927458 1.7343708 -4.2809124 -2.9830775 0.7907617 -0.2638037 8.157527 0.841134 -4.063346 0.38421333 -0.49072623 -2.5612783 1.7800086 -2.035395 4.6013613 2.0370023 0.8445311 -2.1178768 -3.9107153 4.257062 5.9454126 -0.003595993 -1.331866 2.6553776 0.2759555 -2.6678712 5.4451017 -6.126491 -5.001696 -2.3057752 0.6735083 -5.6446743 0.29396656 -2.7978368 3.6228523 0.47912994 2.1252282 -4.928037 5.811142 -2.9560122 -3.5677621 -1.9627138 0.8094058 2.153609 2.834063 8.205343 -3.4336414 -4.3127794 3.784752 -3.382127 -4.850257 -0.62923837 -0.78242815 -2.275925 6.856779 0.95950776 0.6981635 0.25144014 5.199895 3.2022774 5.855415 0.75906324 5.058291 -1.4186038 1.4361445 -7.759664 3.6282153 -0.51836157 4.696142 4.8861585	(3R)-3,15-dihydroxypentadecanoic acid is a dihydroxy monocarboxylic acid that is 15-hydroxypentadecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 15-hydroxypentadecanoic acid.
70679149	5.111829 20.748865 3.1977496 -5.990455 4.482961 -25.874882 -1.3402975 15.372394 5.3110185 14.052221 14.858425 -14.014511 0.6309551 8.753724 6.8068943 -8.821122 9.152776 -1.8380132 -33.89386 16.504917 -19.463352 -18.080557 -20.7395 -16.95733 -17.054451 5.739701 4.7974577 18.414597 -7.5616393 -15.371157 -1.7336886 0.6966556 4.829293 17.11714 19.766895 8.216802 4.250502 18.279072 1.5541468 3.9460473 -12.905146 2.9619758 -4.8490596 -7.1912675 -19.52284 0.96118385 7.975392 0.033061653 -3.9006512 9.40741 20.738668 -1.4042655 11.797766 12.692494 18.651638 -3.6555223 1.6989257 -0.89215434 -8.078287 -13.679675 5.286944 -11.488297 11.6985 17.014153 -8.667181 0.75943726 6.087644 1.7268577 5.8849826 3.928546 2.0763159 9.862914 -22.573954 8.118861 -1.2820404 2.120538 -19.708286 8.131244 5.320136 6.480517 -8.213436 -10.091076 -1.814682 9.836283 2.5891876 -3.4964156 10.501329 6.5847883 14.715865 -9.392284 -5.130047 -1.8564762 7.074166 5.9583025 -6.5446105 -0.32278812 15.157333 -4.6767206 4.184138 1.5097988 10.379717 8.161731 -12.759937 -3.0122104 -0.24530017 -3.670012 0.84020984 -0.0341622 6.2206855 21.97121 -16.660614 -4.6165776 -12.447784 -2.885901 12.260382 -3.6458237 -2.5790777 2.6583338 12.54516 14.226591 15.645592 -1.9053148 -24.013704 -0.345683 10.547207 -21.053448 29.381641 15.123483 -4.419704 20.259418 12.823784 1.6288222 -19.428043 20.009172 27.539484 0.43768615 7.2160816 -0.0203294 29.534515 17.183828 -1.7741902 -5.0578504 5.231029 17.470818 28.070349 -23.722044 -8.100245 25.921593 -23.843676 5.003848 15.512068 -0.48397648 -24.835655 4.3348775 -6.0428166 5.4162617 21.136496 20.919151 24.33251 -12.892671 -15.733405 0.87779415 -22.190952 -9.070367 7.004439 -13.415205 32.447823 12.105266 -16.187952 -2.9827716 5.9642277 10.455797 13.56975 -5.924041 1.4265243 -6.1780944 25.477314 10.677281 -1.0129299 -2.7666807 2.6570997 -4.125299 -7.6005726 -0.9512181 16.460562 1.9351176 -3.327338 -4.6184654 1.9529556 -2.4753351 18.030384 11.456156 5.312576 -5.956825 -5.336269 8.77395 5.604639 -3.8495436 -2.084438 -2.4169688 -8.551035 -10.253665 13.22831 17.450804 1.3947465 3.2508943 3.9194438 -4.2300243 12.551292 14.450926 5.421399 6.069554 0.082081735 3.901626 4.7943087 11.980111 -6.7196345 8.211195 13.89112 -0.58280075 -2.9692276 -7.5862145 -9.319554 9.531667 -17.387362 -9.589012 -6.3043694 3.3752563 1.4473276 -2.271534 0.003974445 12.722193 -8.120126 -5.163203 -0.50157225 2.3926735 16.728245 -4.1825347 -4.659369 -6.1351924 6.7224402 0.18583487 -3.0960271 -5.2499423 10.478655 -4.1389804 1.2061495 -8.949249 -5.3927484 -1.7509688 15.474916 8.595005 5.538395 1.5578159 -2.715684 8.70498 5.0221653 -21.406908 -4.7223053 -3.0163293 -4.417242 -11.179867 -5.3718076 -2.564667 4.637308 -3.486161 11.235573 4.3421907 8.863863 -7.135208 -1.2116706 7.578246 14.863123 -1.240459 22.469814 4.6111264 -3.584721 -12.586428 -1.8922448 1.8725679 0.7822719 -5.0513883 -8.161472 0.11146076 12.236714 -11.936463 -0.49202877 -5.71999 9.595307 -5.665168 16.498089 -6.5914016 15.584156 -6.1866155 1.5273995 -17.751638 -3.0070925 8.525591 9.060836 7.4255843	(2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2Z)-2-sulfanylpent-2-enedioic acid. It is a conjugate acid of a (2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-). It is a tautomer of a 4-carboxy-2-thioxobutanoyl-CoA.
644013	2.0915256 6.4922156 -1.8820974 -1.60597 -2.3639548 -8.2497635 -4.980098 1.4770172 -0.46292454 3.628236 3.490649 -3.5960371 -0.16061082 6.8724 0.36239535 -0.098005295 6.2469063 -0.14377983 -8.307256 8.472133 -5.047907 -1.4889827 -3.9570236 -4.5598526 -4.680038 -2.2771394 -0.7671704 8.72474 -1.2426835 -3.6109257 -0.9296896 1.1135433 1.221552 4.8732486 5.159696 0.4454609 1.7260433 2.9924967 -0.9265898 -0.57559735 -4.87269 5.358682 3.3976557 -1.1587992 -3.7866578 -2.98669 4.6749935 -3.1973686 -0.2390399 1.872542 7.462794 -3.5859518 2.7248473 0.7116109 0.75243616 -0.7779057 -1.228592 -2.4883316 -6.762952 -1.5689285 1.6121776 -1.9586645 -0.5053033 8.611039 -2.8560202 1.2718327 -1.2695042 1.9775374 2.1898644 0.5764879 -2.1125045 5.707706 -5.418552 1.8080151 0.45006692 -2.583902 -7.4171786 7.645218 3.295044 6.1532974 -1.9153631 -3.7757292 0.14396949 3.7270381 -1.0994405 -5.242206 3.9964771 -2.719936 9.614679 -4.340338 -0.87112147 -3.6641285 0.4609757 3.1577604 -2.5945473 2.8837452 1.2962059 -3.0376253 -1.3429208 -2.3817842 1.0940661 -3.2859514 -6.904912 -2.0641055 3.9278486 1.5355211 -1.2305436 -6.8794627 -2.8206995 6.7497745 -3.050444 -2.8819077 -0.79097664 -0.51324785 7.035422 -4.9176254 1.4315956 1.9547019 4.2078676 2.22571 1.1750256 -0.15970674 -6.93619 -0.6162654 6.253613 -9.198886 8.930648 4.217462 -1.1850927 4.1344185 5.741446 1.4187162 -9.490601 6.118205 8.501543 1.8672944 3.5314958 -0.46168092 2.786982 6.6168213 -1.6286445 0.48879468 -1.2581011 2.7349186 9.832022 -4.119487 -3.6617765 7.784564 -4.9197826 3.4044404 6.792092 -2.0085232 -9.173317 0.9249538 -0.5641532 0.95638126 5.343784 4.1637506 4.93059 -6.165653 -7.7754383 -1.3481989 -8.338504 -0.7986361 -1.8666055 -6.1267395 13.781256 4.7072077 -6.7120457 -2.5263188 0.7272849 0.7343908 6.145763 1.4244667 1.9058286 -2.8718028 4.3871393 4.8709455 -2.0932965 1.8363312 4.149137 2.094593 -3.899561 -0.52720016 4.3973656 -1.2808545 -2.9377346 -0.10436964 -0.2310754 1.2544314 6.2762413 1.289872 2.517609 -3.943156 -2.5932102 1.4075814 4.1659737 -0.27039027 -0.95874554 3.166999 1.6541058 -4.745873 3.4654777 4.886866 4.611242 4.404595 2.5895429 -0.47031713 3.6470733 7.17988 0.941441 2.0428638 -2.2343998 1.0853237 2.3324974 3.4408278 -1.7937562 0.1458103 0.015384406 -1.3868921 2.4979773 -7.368782 -2.8158083 -0.21758091 -5.382382 -3.051541 -0.26262045 -1.0140561 -0.6199248 -0.35125297 2.8106225 5.209978 1.5816005 -0.034074485 -1.0318564 2.1116016 1.0989356 0.327881 -1.1921667 -1.6173383 -1.3944563 -4.8546557 -3.542772 1.0881984 -1.8251121 -3.737572 1.3369415 0.2877617 -4.3054776 -2.1089249 2.747015 3.042247 2.431366 -1.8417526 -0.7246597 5.164919 2.5824275 -7.307389 0.50730795 -1.410272 -3.765226 -0.6242772 -5.0247736 -0.19346178 -3.7767417 -3.419033 -1.5081637 -0.6291858 2.610152 2.595469 0.34203157 -1.6983513 2.9425786 3.1711874 9.47988 -2.3673823 0.47463813 -2.9994996 -2.5729303 -2.8244672 -5.1993823 -6.2759223 -5.4699006 2.9851732 0.62250745 -5.789678 0.9126868 -2.9404051 2.7283835 -1.6280937 1.9424559 -2.8660421 9.48769 -2.6937397 1.2930634 -7.385768 -0.17851812 0.22640577 1.4810859 5.8045373	O-hydroxy(phenyl)phosphinoyl ecgonine methyl ester is the O-hydroxy(phenyl)phosphinoyl derivative of ecgonine methyl ester. It has a role as an epitope. It is a tropane alkaloid, a methyl ester and a phosphonic ester. It derives from an ecgonine methyl ester.
12001894	8.188122 4.8743196 0.38821954 -3.882442 -6.608028 -4.960049 -5.280567 -2.2374952 4.9213753 10.919438 11.583302 -10.168459 -4.392341 15.409152 5.1193027 0.7759209 18.768032 -4.0184674 -10.608528 7.290809 -4.1555595 -16.96333 -11.758822 1.3231157 -11.096634 4.600514 -0.6583815 18.203726 -1.1102408 -10.077877 3.340762 2.2419713 -2.646813 8.2300205 14.775791 -0.42395198 -2.4922638 7.7457867 -7.036759 0.7953033 -9.697835 6.4588947 22.032015 -4.098785 -3.427529 -0.9240501 0.86258274 -0.12693468 -4.836022 5.2717423 8.256254 -9.206626 5.5449147 0.71683466 2.1183352 13.86349 -0.6421943 13.367126 -1.4671091 -1.4964335 11.683096 -10.96027 -4.3926477 19.32718 -6.7163486 -5.5364513 2.7480762 4.4574733 2.2036917 -5.4392605 -7.8620563 0.48421457 -10.722717 -3.097522 6.806742 -6.223591 1.2919545 14.823148 4.6341424 6.511005 -4.49373 -3.198143 -1.6361724 10.931596 4.3913913 -6.7219996 3.5043912 -6.487994 14.4141 -3.0216036 6.8089747 -2.0005562 -6.3702936 4.096123 -0.16347428 7.8236394 -0.44070917 5.210358 -10.0482025 -3.8689466 2.133448 -13.637878 -7.463529 2.7697904 6.3038287 8.857514 -9.67375 -12.668884 -4.537136 12.582282 -10.993769 8.986811 4.7813697 -1.760593 10.994679 -7.528143 0.06570087 -3.009829 7.4167438 12.364406 4.582763 6.5911694 -6.0053325 -3.0318825 13.148417 -15.081434 11.383461 3.9083579 -4.4319835 10.6157675 -0.025709713 2.504992 -14.020728 3.2381027 13.038561 7.2284884 4.7843533 3.3898907 15.730607 9.941746 -9.5242815 1.2079777 3.6059394 6.1321898 3.214274 -11.458032 -11.270447 7.225953 -4.575964 0.13429573 -8.025618 -2.5800848 -8.267416 3.9802136 8.474088 -0.622746 6.766949 7.589658 11.722578 -5.1113496 -5.9763145 2.3142626 -8.2399 -3.5381372 -16.687614 1.3068852 14.086742 2.7714157 -8.869272 -5.338338 4.4112263 8.6460905 0.8275128 0.8065374 -3.9918227 -3.4789524 -0.7994131 9.710059 -3.8645844 2.7495837 -7.840093 5.568844 -11.036464 0.053484112 8.221031 0.8555354 -8.051668 2.3666615 2.5355303 1.3648701 11.933205 6.614388 6.228063 -9.119737 6.278675 1.4114443 11.075865 -2.422262 3.1560893 3.781967 3.30499 4.6533513 7.238362 12.83657 4.906303 5.219178 9.286401 -1.116093 4.6392965 8.576409 1.1824893 -1.3098078 -10.875408 -10.128554 5.2240515 1.5028592 -0.26892066 -4.030598 3.0504344 4.5557814 7.584687 -6.2499275 -8.191774 -0.55983084 0.21492799 -13.795429 -4.4067655 5.1433525 3.0945194 10.51912 -2.0506046 1.6059453 5.197455 -5.863415 2.3962162 4.6189694 5.095951 -0.05469998 -5.613943 -15.431132 -6.868829 0.6992075 -8.103528 3.5674074 -8.601679 -3.5201821 -1.4841937 9.184645 -5.8201957 -7.3815737 1.9872115 2.443948 -4.0130806 1.02499 1.525074 11.956702 6.31509 -6.359802 3.7056584 -1.0389143 -12.566736 1.8355372 -8.012289 0.04535692 -4.766848 -8.266258 4.947376 -0.99007 7.230009 -5.7107763 1.3878138 -0.36400977 -5.279181 15.6513 9.25769 0.23357958 -4.376705 3.154804 -3.8053584 -7.4935527 -14.230859 -4.0029364 -0.24367929 -0.3176785 -0.8517562 -7.924749 -15.498379 0.9185865 12.9759245 6.277124 8.808426 -3.4779148 18.928953 6.5308914 -6.710853 -18.125927 1.1152018 -5.203561 5.1342015 9.571177	(3beta)-3,27-dihydroxyolean-12-en-28-oic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at 3beta and 27-positions and a carboxy group at position 28. It is a pentacyclic triterpenoid, a monocarboxylic acid and a diol. It derives from a hydride of an oleanane.
92042786	0.7734326 7.6013184 2.552477 -1.0026731 -0.5621652 -10.832267 1.1647533 1.3565162 5.8079386 3.4639225 2.4988468 -3.591998 -4.0289297 4.951856 1.6546886 -1.056152 4.4708743 -2.271863 -14.287203 6.4477725 -3.3316426 -9.89781 -7.575247 -1.2376509 -6.9185476 2.3290741 0.5616224 4.424464 -0.39196932 -3.573287 0.16083923 -0.677752 2.1728885 4.5698214 9.3598585 0.67011106 -1.4797766 6.20749 -0.86952543 -0.9988793 -6.3251896 3.0474663 -0.14124426 -1.9084473 -3.9563346 1.0828995 0.59862983 2.5280359 -1.2311333 6.5606446 4.133913 -2.105398 4.086077 0.8552984 6.643196 1.684363 -3.5602632 4.6482687 -3.3755212 -2.892638 3.7609222 -4.818498 2.319165 7.6590333 -2.3352118 -0.6675693 1.1863502 2.1456048 0.7956372 -3.0547116 -0.8243445 3.284783 -6.2345853 3.2143347 2.7630262 -0.90161866 -6.0184603 6.872546 -0.7484878 1.5512651 -1.8519701 -3.498216 -2.1352375 1.0375284 -0.4003219 -1.3456998 6.897742 1.3739588 5.9513216 -2.229468 0.17212799 -0.87112904 0.42969513 0.009171978 -1.3449616 0.76955056 6.2957273 1.6261966 0.8858964 -0.97810936 5.6763024 0.9672264 -7.9977093 -0.612192 3.7157135 0.95899636 1.3180908 0.8573054 2.046812 4.1430883 -4.409387 1.8047351 2.687848 -1.4270048 9.43293 -4.012763 -2.3553421 -0.25828788 4.1979585 4.4431915 4.5491686 1.6996287 -10.391381 -0.24283434 2.4439466 -8.893224 6.978201 5.5467215 -4.547059 6.07625 0.18014877 3.018244 -6.7203603 6.8634934 13.455717 1.6936413 6.1811166 -0.69927996 9.921774 6.393903 -2.3348894 0.8368733 0.86277807 1.9386152 10.294449 -6.040191 -5.3479576 9.006534 -6.7176886 1.8101734 5.529932 2.2823887 -8.37045 1.4325162 -0.7865795 5.0683193 9.971945 6.859452 9.435685 -3.3340955 -6.8956466 0.49980253 -6.286599 -1.6890339 1.3385669 -1.9094372 15.879348 2.4346256 -6.322522 -0.86358464 4.929423 6.8008246 5.0037503 -2.7556036 -2.8249724 0.24567519 8.06257 4.9474072 0.11193323 0.70763355 -6.1790824 -0.55627435 -6.5504284 0.33766565 2.9053216 -0.48659483 2.8993254 -3.1217923 0.87775993 -1.8260825 4.400952 4.8822794 1.8622979 0.8329226 1.2266283 4.6586337 4.239602 -0.2360821 -1.3006803 0.52211475 -1.3520713 -1.1711869 4.6452 6.865735 4.0628886 0.41762486 0.19648834 0.66841274 2.7199216 6.4324355 2.3521104 -0.6486273 -4.4347672 -3.4214876 -1.6176969 2.3832169 -1.5786903 3.216475 5.8633695 -1.5894201 -2.5382648 -3.146992 -0.25717607 5.6491504 -2.1453333 -6.1522684 -4.956479 2.0219398 2.0416489 0.80128866 1.033574 1.2225084 0.49697044 3.0685306 -3.0755289 -1.7315361 5.5011854 -0.3943272 -6.4078493 -4.024148 -1.4072307 -0.6533783 -2.7151468 -0.20943761 5.645317 -0.47923124 -2.401187 -2.999232 0.03083396 -1.8011782 2.1011722 1.0588205 -3.0837588 3.32993 3.1402235 4.0355606 -1.1499758 -6.989038 -3.0443914 2.915009 -4.796124 -2.6692758 1.3561704 0.5554858 2.7320948 -2.9479892 4.4993854 -0.38519138 2.082332 -2.9106066 1.3035339 1.4926219 0.21140845 -1.694597 8.159097 8.930575 -0.78545403 -4.4985876 1.5454417 2.6662583 1.4225534 -3.725099 -2.3969648 0.08758785 3.8395603 -6.4592676 -3.0129948 -2.155925 5.8533897 2.429046 2.3837 -5.6638064 9.993186 -0.9467485 0.15562135 -7.5518494 -1.6178486 -0.40481436 6.4973736 4.059247	Alpha-D-sedoheptulopyranose 7-phosphate is a ketoheptose phosphate consisting of alpha-D-sedoheptulopyranose having a phosphate group at the 7-position. It is a sedoheptulose derivative and a ketoheptose phosphate. It derives from a sedoheptulose. It is a conjugate acid of an alpha-D-sedoheptulopyranose 7-phosphate(2-).
21453	-3.1591246 4.7777557 -1.4788817 -2.0228436 2.3176923 -5.450472 -8.704863 1.2470645 -1.0928516 3.130742 6.306551 -8.779722 1.3644826 11.018941 4.911293 -1.6304702 2.0194664 0.38115656 -11.9696245 3.9261098 -2.8264298 -1.0614959 -1.1894212 -4.8029256 -2.4896386 -0.21164931 -3.0863843 7.588121 -1.4052265 -2.5658123 3.0523937 0.256051 3.942752 4.4487185 2.5933642 3.374999 -0.14686665 2.5619068 2.789694 -3.6536121 -1.1608347 2.4865246 -1.4675596 -4.844401 -1.6435527 -5.328396 5.3862405 -3.62705 2.1676464 3.4843924 4.0952597 -2.4568062 3.2141879 3.521152 -0.59439313 -0.5381608 -1.3784003 -4.7737145 -4.8110223 -4.013624 -3.7933977 -0.85096073 -1.0191513 3.394 -0.94768053 -2.204822 -0.54948866 0.52821356 -0.8738019 4.7768145 0.36691502 0.090239674 -3.5250165 0.17186482 -1.9001825 0.9623997 -5.3648586 7.8775573 6.0764294 6.8835864 0.010688975 -3.5479834 1.0250523 1.3245903 -0.27722007 0.550365 0.1511133 -2.2474015 7.8833036 -3.877658 -3.7052493 -4.1824985 1.2876297 -1.4490473 1.7780747 1.2541721 1.2949694 -0.23001917 -1.9333904 -0.7009748 -0.23823094 -4.3924994 -5.4089074 -2.1449287 2.696016 1.8721863 3.7706609 -5.068998 2.4012203 2.233476 -4.243539 -2.4155471 -5.549712 -3.5762546 8.217185 -2.3478496 4.374077 1.4659886 3.4058452 4.224656 4.4790373 -1.3883212 -6.81137 0.63308793 7.13189 -6.4374547 8.618028 3.858942 -2.450981 3.2206304 4.4983897 1.4386163 -7.3326693 3.5324013 8.727352 2.94725 -0.9910044 -1.5220041 4.984243 6.1186023 -2.2158937 -2.1887767 -1.136811 3.8822796 7.0491853 -6.1627245 -2.3235087 3.2144032 -8.547838 2.354086 8.035889 -1.7511802 -11.898425 1.0028741 -3.2524557 2.704233 6.0918674 1.5326698 3.1019542 -6.8428564 -2.6301239 -1.3822474 -4.832299 -3.2529805 7.0712934 -5.160325 9.279494 5.1104965 -0.37485397 -1.8091428 0.76439077 -1.4038494 6.673528 -2.5850782 4.393987 -2.3854196 2.989019 0.3678154 -1.9966975 -0.40737212 3.7388237 -1.8450683 -1.1815912 -4.8759346 7.3817415 -1.4910189 -4.194378 2.223575 1.0974058 0.3257268 6.560525 -2.221888 -0.41893125 -1.4546247 -4.0130663 -0.32566106 -1.5455313 -4.0122814 0.7447371 -2.3889265 3.169684 -5.608832 3.160563 2.7347305 1.1296995 1.7906638 -0.88625824 -2.1584027 6.879 3.2845132 -2.5577898 6.9654207 2.936264 3.641056 3.1941903 3.5452666 0.020136341 7.080298 -0.58834136 -2.02505 3.388395 -12.461049 -5.843744 0.8408395 -7.3668795 -1.9994341 6.3487625 -5.7013316 0.44569212 -4.4618716 -0.22390756 8.2982 -0.6849089 -3.536551 -0.7231953 3.2285168 0.8795089 -0.5018853 2.7203898 0.32408533 1.3505374 -5.202929 -2.0468473 -0.3625825 0.6074453 -1.3735285 3.4967752 -0.672492 -0.6320879 1.2738607 0.7284197 3.1521165 5.2010927 0.28261024 -2.4957037 1.439043 1.2922672 -7.1404066 0.49002737 -5.8634605 -1.8623533 -4.025336 -4.722449 4.9929986 -3.4221718 -0.3545617 -2.686412 2.7981653 -0.76501477 4.6155224 0.68233365 -0.18584234 2.1965678 4.7285323 10.041738 -4.876046 4.958508 2.4021244 1.3546009 -0.003418751 -4.677037 -6.2452936 -4.5479054 5.284572 4.6666102 -4.344424 4.847275 -0.26753485 2.6383712 -4.2843056 2.1788075 0.86290425 5.56666 -3.5590012 1.5932468 -3.9357626 0.15719944 1.4249977 -1.3667682 3.2739754	Diaveridine is an aminopyrimidine in which the pyrimidine ring carries amino substituents at C-2 and C-4 and a 3,4-dimethoxybenzyl group at C-5. A folic acid antagonist, it is used as a synergist with sulfonamides against the parasitic Eimeria species. It has a role as an antiparasitic agent and a drug allergen.
442611	-4.4791107 5.1615314 0.31849214 -2.4210658 0.05188643 -15.7199 -5.5530047 1.8207583 5.0462036 2.7994926 7.903386 -12.049951 -3.604402 16.84137 9.9913435 -1.0559905 8.35868 -2.6817136 -22.300621 9.962503 -5.5625973 -10.784706 -2.1006205 -7.8045206 -1.270502 0.68002886 -0.79830134 10.74265 -2.1528788 -3.8322945 1.2218958 -1.7937567 7.1422663 8.093369 7.7008367 3.9531078 -1.1975323 5.2280045 3.094521 -2.7335854 -5.626657 2.367821 -3.1757605 -7.4682155 2.3764646 -2.9100306 8.95065 -2.6029556 2.7290175 16.291323 9.087043 -2.064447 6.8353434 4.245947 4.1132264 2.8829486 -9.028375 -1.4777746 -5.09304 -2.6214657 -2.4779036 -6.438422 -2.4711132 3.7206364 -1.907007 -2.4622707 3.066088 5.220414 -2.1026316 1.8477564 4.624563 -0.5100156 -3.2832465 2.86547 -2.542677 -6.9347296 -13.574544 16.671326 7.987163 8.121794 -1.7720867 -8.314128 -1.6432433 0.5620005 3.0414486 -1.570795 2.53698 -2.459292 13.455939 -5.9858327 -1.5343355 -7.7925105 -0.58139473 -0.12995885 2.9528422 -0.21920452 4.917371 2.8826747 -4.357707 -1.3329306 2.9598153 -8.784994 -13.242714 -2.0737584 9.713391 3.669276 -0.11318585 -3.142675 3.9117196 -1.2007735 -8.200611 1.1912913 -0.1373645 -1.6704365 14.0812 -8.192478 -1.2148879 -0.7263761 7.163235 10.415383 8.995285 1.6126826 -10.06152 -4.4501896 9.909772 -13.737503 10.6530075 8.618854 -11.547233 5.160558 2.1878061 3.8944757 -12.087051 5.5053725 19.640106 8.132122 0.49921942 -5.0406356 9.229238 13.657555 -6.7421064 -3.1289027 -0.030950755 7.1277595 19.151722 -8.38491 -4.464236 6.1184564 -11.929823 1.3232528 13.212795 -2.07939 -19.714817 4.6479506 -5.273588 5.64948 13.461245 4.414924 6.0388155 -10.524219 -9.85621 1.6782532 -4.074138 -4.2571764 13.364708 -5.062741 22.510168 8.059082 -5.7643633 -5.1611266 2.6656454 7.2033277 9.808062 -4.2236505 1.0374277 -0.021921232 8.964893 5.525313 -4.9865913 4.3942313 0.1901041 -2.1430538 -13.417408 -4.0707808 4.2175603 -4.825715 -4.018934 0.3493282 1.2973868 1.431094 7.1638193 0.76649535 1.1448605 3.2726753 -8.0058975 2.8232045 3.949554 -2.416407 -1.3682884 -1.4731898 3.22496 -8.704534 4.0748496 8.074342 0.83562714 -1.267453 -2.7667358 -2.1376169 5.1897316 5.5526686 -1.6292644 6.2345743 -2.907235 -1.7300195 1.580039 4.635769 -1.4251416 7.073521 0.6795107 -7.086849 1.715538 -10.711594 -5.477811 1.478442 -7.2466273 -6.2484865 4.6779437 -3.5601094 3.8576126 -5.085735 5.648216 10.544061 3.7767622 -0.67717975 -6.048035 -0.38616395 1.9877925 1.5572418 -5.2872615 -5.282559 -1.2171342 -9.04768 -7.402603 -0.78608644 6.1572137 -0.60886383 4.0707445 -3.1976883 -3.634647 0.7558825 2.3183887 7.9701505 2.4498653 3.552821 -0.58066654 2.66686 2.7655275 -12.435554 -1.4988469 -5.529495 -3.2509403 -7.81531 -3.969524 5.6723914 -7.7853217 -1.0755945 1.4921095 2.4000182 4.042343 6.237612 4.9185915 -3.4265258 -0.26669323 11.407612 15.846486 3.9759297 5.462068 3.4897487 5.6589713 0.88038623 -9.7601 -8.177509 -5.568437 6.5773644 10.322186 -8.5326 0.87368107 -2.3150566 12.631194 3.7148051 0.86739194 -1.269953 14.377715 -2.7581139 4.722395 -9.327174 2.045977 -4.5554504 5.5680695 6.292162	Isoscoparin is a C-glycosyl compound that consists of chrysoeriol substituted by a 1,5-anhydro-D-glucitol moiety at position 6. It has a role as a metabolite. It is a trihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a C-glycosyl compound. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone. It is a conjugate acid of an isoscoparin-7-olate.
46878499	0.7449467 14.980983 -0.78197676 -23.23031 -8.53532 -25.713371 -4.9901166 13.970959 1.8599489 24.698608 19.648073 -16.544577 8.208296 10.849406 13.470785 -21.84828 15.017739 -5.357605 -49.88787 -4.423588 -6.344448 -28.822582 -22.394468 -27.96944 -18.76155 -0.5580998 10.605583 46.56926 -13.018848 -23.456564 -2.6695056 -3.9003425 8.476088 14.302649 39.12159 13.47514 -4.6626663 23.06925 2.8055627 1.1306801 3.5184083 -3.8751812 -1.89082 -19.298176 -25.491945 9.572994 0.8694679 10.72373 -5.6148624 27.841845 28.97426 -12.880322 31.912897 25.093498 30.1705 -10.500778 -10.842885 1.1350962 -8.899965 -20.513561 18.682219 -22.654238 5.399115 31.894829 -15.957463 11.191058 13.556809 -7.051553 22.378267 -7.3278637 13.825666 15.685522 -41.856606 9.70876 -9.320425 -2.84848 -34.809048 15.227571 10.824023 -9.668922 -25.99746 -7.7981668 -13.762277 12.549047 9.712204 -2.778597 13.935427 -1.217145 26.291517 -8.536021 -5.0851774 10.89517 24.359291 8.101918 -6.04137 -3.6654358 26.143972 1.5566748 11.831117 -6.3326592 19.577494 0.15441266 -31.357458 -12.175767 -7.6835957 12.940579 -4.6726255 -6.016496 17.654093 20.812704 -19.405115 10.166603 -26.916086 -4.510419 7.429492 -16.143114 -15.453974 12.5714855 24.186346 37.01495 33.150185 6.3590636 8.152241 8.06071 12.770202 -57.358227 39.93826 32.959587 -13.657894 32.426502 16.813528 -0.2850039 -37.3292 31.997889 41.950844 -2.9118109 4.1463447 5.506407 63.37083 35.29709 -23.285368 -1.0713644 -1.9606638 23.704601 36.93896 -67.71732 -11.413856 28.111197 -47.549786 6.5240483 -5.9587865 3.927207 -49.059444 19.157799 11.818729 -0.541876 32.23131 42.47537 59.52517 -19.827501 -53.72204 11.33387 -18.724237 -24.399902 14.619765 -7.1655045 28.458927 33.6121 -32.42922 7.547193 19.639454 37.957283 4.930374 7.289923 -18.96583 -10.827383 46.387745 35.87878 -14.726012 -19.133883 -8.525113 4.028961 -27.945282 -1.8376282 22.212763 5.386754 -9.8505945 -4.46369 4.90008 5.8325844 8.380356 39.822098 14.175567 -4.816449 1.4386338 9.7284775 20.87417 2.54009 5.6147375 14.20849 -7.087202 -2.2158258 18.351887 27.928175 2.5713804 -5.7955117 6.035215 -8.423314 9.173799 11.025939 -15.20982 5.706644 -5.147553 -25.870031 5.037377 0.84222424 4.260479 -2.7435029 29.061764 -8.2094345 -3.4604592 24.939142 -21.168737 20.258463 -36.706795 6.4339504 -18.151249 10.0922165 0.68688107 13.181085 1.5989089 9.849573 -10.938557 -16.334206 8.5046215 5.2731266 20.921457 -16.950457 -24.201488 -26.221523 -4.0177994 10.72074 1.1923094 -16.029339 3.8312004 10.955201 1.4853195 -5.637034 -11.189181 20.5929 12.12366 0.8947306 -1.8069564 7.6964097 9.345008 0.3483095 14.262681 -29.346008 -13.229751 -4.895069 -8.351005 -32.854893 -8.399918 -3.0888119 6.488932 13.183507 15.481615 14.880154 22.662418 -11.422796 -11.974517 -4.556657 15.991374 7.669719 15.998111 32.165146 -3.8848186 -6.9818673 18.51851 7.588087 -24.68765 21.44763 -15.924997 -5.1046715 26.526789 -12.651383 -7.1549625 -9.148681 36.379173 21.061983 30.001104 3.699931 29.002052 3.0784054 4.2931385 -30.196472 0.14990601 10.824946 15.734151 11.142024	N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. It is a conjugate base of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.
14191199	2.6341364 5.587745 -2.674565 -1.2296911 -6.031542 -1.8478283 -4.2992306 -0.7398203 1.8465995 6.851453 7.7208576 -5.149422 -1.0331286 11.831934 2.8659077 -1.8174078 13.289761 -1.9609649 -11.1166935 3.8050175 -1.8458402 -11.745873 -6.111471 1.8367234 -6.994717 0.5281849 -1.2236171 10.948596 -0.42610693 -6.0003824 0.42781988 -0.23701268 -0.8299506 6.7449923 8.855596 1.7401897 -1.4433066 4.4122095 -3.8549104 -0.9927616 -3.9427524 2.285236 10.865847 -5.1286597 -2.8686903 -2.9391475 0.46471083 -1.2095273 -1.92873 3.1194744 6.472137 -4.625585 5.417909 2.1605642 0.9081208 9.152534 -2.2858734 4.54686 -1.4743049 -1.0338516 6.291402 -4.455391 -4.433197 10.849346 -3.0859478 -2.0895336 3.9832668 6.1092687 1.6561401 -4.021637 -3.6334467 1.1494507 -6.907433 -0.5623295 4.837536 -3.0694292 -1.2194535 10.675101 4.5887065 6.290248 -2.1084962 -1.9230278 0.31658307 7.544517 1.498522 -3.8267035 1.9220951 -4.8139095 9.402325 -4.12133 2.1589026 0.16362965 -2.1989405 1.1355768 -2.4997828 4.792662 1.6478413 3.3950737 -4.8111043 -2.7812243 1.6110177 -9.445649 -6.620375 0.28415197 5.778942 5.0184445 -2.51002 -7.605771 -2.8748314 6.44235 -7.3958125 3.2981436 0.91862595 -2.5138435 5.390774 -3.4556763 -2.1225154 -3.903183 4.8436728 7.0023584 2.1872818 1.889591 -4.048646 -2.534183 7.9794917 -10.555413 7.2904353 1.5392199 -2.4816458 6.6049166 1.2519525 -0.07776776 -7.4443946 1.1852928 9.97312 3.6991873 3.821734 2.817162 8.154858 8.544176 -3.6233318 -0.88430566 -0.44590795 3.8873482 3.0601869 -5.024467 -7.5497575 4.495377 -5.052278 -2.8078015 -2.7056613 -2.1178613 -9.003068 3.1148953 3.1595945 -1.949478 3.8680513 4.6471505 5.470336 -5.640242 -1.8498693 4.201179 -4.0261164 -3.0250485 -6.527475 0.84208155 9.227559 2.5866945 -6.9743867 -4.434608 0.72981226 5.6922483 0.8273157 -1.1218596 -1.972413 -3.6616144 0.39817792 3.4455256 -0.4919407 4.0027504 -3.8029234 3.0577588 -7.8527465 -1.031999 4.1390076 -0.17343631 -9.280084 3.795057 3.0779514 0.8421392 7.5028768 4.077641 2.9651775 -4.3057284 3.9599373 0.4094341 9.051285 -1.715671 1.8310794 2.4284236 1.0369912 -0.8736452 3.3962886 7.509395 1.0701715 3.0096526 5.3961554 -2.5505245 4.1607366 4.188437 0.58769566 3.2244337 -2.3788533 -7.0533166 3.9192367 -0.5693704 -0.12447438 -1.3330152 0.7456342 2.7819076 4.23758 -5.2571206 -3.3383224 1.0998379 -2.9894998 -6.1359086 -0.25460398 0.2924967 1.2524974 2.3226063 0.40867528 2.3547149 4.98741 -4.6365294 1.1349125 1.3343909 3.8556216 -1.2715449 -3.0480895 -9.683055 -3.6663954 -0.24798799 -6.1332345 1.4537884 -5.0438075 -3.6171875 0.41491064 3.693139 -4.4550567 -4.567129 2.7499435 1.64982 -3.8157258 0.7869471 1.2350699 5.771546 5.744361 -2.3855464 1.4761974 -1.1424602 -6.5416427 -0.1514948 -5.643656 1.11711 -4.209137 -4.2799025 3.4485526 -0.6317024 3.5011265 -1.9937533 0.85129726 -1.5724435 -2.802821 9.10421 5.687756 -0.018334359 -0.034020096 5.994541 -0.41971883 -5.414991 -11.444276 -3.5800362 -1.7238977 3.493547 1.1872513 -3.9827886 -10.065116 1.1144886 8.460671 3.7895334 3.5027251 -1.5428396 13.764763 4.3264093 -2.9341927 -9.537662 4.458211 -2.4853396 0.48707366 6.317877	Yucalexin P8 is an organic heterotetracyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by a beta-epoxide at the 8,14 position, and by an alpha-hydroxy group at position 3. It has a role as a plant metabolite. It is an enone, a secondary alpha-hydroxy ketone, an epoxide and an organic heterotetracyclic compound. It derives from a hydride of an ent-pimara-9(11),15-diene.
91851078	-2.327127 9.6331835 5.842348 -0.01698343 0.92930377 -25.047787 2.4111876 -0.91676736 15.456633 4.9076033 -1.6525576 -7.154688 -12.516331 10.375101 6.412874 -3.263135 6.6705704 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268465 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.2094176 -6.1807647 2.5901737 -1.5200398 4.106867 10.553971 21.651543 -0.8504305 -6.4560146 11.793383 2.688532 -0.27513066 -14.779298 3.548127 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929898 0.50187653 17.737722 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477346 -2.0348852 2.149269 -8.80338 -8.832501 -6.0497727 2.8151631 5.634663 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.5079725 -1.5093744 -0.9675826 2.2456665 -0.8849634 -6.8859825 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127221 12.198043 5.784292 0.05041632 3.8765001 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763753 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976498 18.285799 26.465326 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916312 0.7550255 5.9930053 4.4381948 26.932392 -7.2063165 -10.398539 18.721075 -15.527658 3.4320884 12.275757 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696689 -2.9476354 -0.7403698 -13.8894005 2.8463154 -12.124667 -0.4190532 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.742531 6.607508 2.2565207 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.6887306 -0.17064288 10.499933 2.9981654 -2.3677135 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.50390995 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394155 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.533235 -3.2487824 -1.6534991 -1.437134 10.91601 3.7739246 1.395242 -8.576841 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710343 3.9322748 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372954 0.2677956 0.45074913 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.7428737 -5.876205 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.9200106 9.933538 4.575466	Alpha-D-Glcp-(1->3)-[alpha-D-Glcp-(1->4)]-D-Glcp is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 3 and 4 have each been converted to the corresponding alpha-D-glucopyranosyl derivative. It derives from a maltose and a nigerose.
119058202	4.464963 7.471727 1.4842238 -3.9671063 -1.2870513 -8.45769 -3.783578 3.2299168 -5.8172894 6.8853836 8.976159 -7.8457522 2.6160066 3.6456914 2.569155 -5.1643996 4.275917 4.008978 -14.220476 4.446632 -3.6379027 -5.408294 -3.3180373 -9.447267 -6.143042 6.841573 3.7827487 13.087128 -5.1021953 -6.9215593 -1.350977 -4.2782707 -2.3642492 6.3139668 12.342091 5.979305 -2.0603497 8.509439 -0.21964599 4.3888 -0.9300742 -4.594207 0.2276777 -0.6623434 -8.329313 1.9635288 -0.8712082 1.8533016 -1.8199415 4.7269025 6.337973 3.8416708 5.731583 5.4301395 3.5663497 -3.912736 -1.9736829 1.0977947 1.0106707 -4.4255834 1.1244082 -8.762568 -1.09798 10.135766 1.8029655 -1.4656115 2.6517901 1.3055198 5.4647045 -9.035022 4.5510716 0.16691439 -6.470088 2.65024 -0.10092947 0.8417575 -7.00482 8.710594 1.4940573 3.348165 -4.5758824 -1.5095062 1.121563 9.095344 2.0959463 -1.4808763 -0.4692987 0.35809347 8.945875 -6.495503 2.9603195 3.9949431 6.8105865 -1.5806661 -1.86924 0.065842584 0.60517544 0.16083042 1.3060069 1.5496857 4.162661 0.48094583 -7.194296 -1.7431865 -4.287689 6.1346436 -1.4550884 0.23270902 3.9540832 7.854243 -5.7468348 1.1575755 -9.619683 -4.788619 0.6505606 0.45146054 -5.527254 5.2079215 6.2399893 9.972435 12.039605 1.4609632 -0.40063146 0.49566594 7.6590824 -18.436777 10.111661 10.951271 -5.186825 8.490312 9.11722 -5.063643 -5.2473283 4.327773 9.642158 -4.1723094 3.308084 2.3527281 12.736801 4.8353977 -4.0951533 0.2948258 3.5556407 6.457718 10.818196 -12.948677 -4.9198523 9.408574 -7.4934444 -0.45352197 0.37444186 -1.0675701 -10.082365 2.2561939 -1.2827628 2.3421898 2.5094194 9.992539 14.838413 -2.764028 -12.638431 5.443374 -2.0214875 -5.9654374 7.2066875 -0.3248208 7.48204 9.956763 -4.543273 4.7600307 1.0577244 9.315255 -0.3880079 2.296809 -3.389006 2.4811788 13.744492 5.6094766 -5.934344 -5.439147 1.1456258 2.272778 -8.135709 -0.66251004 6.475247 3.560291 -4.3386645 -2.8200016 4.471713 5.931448 3.9733279 10.802397 1.245815 -2.138006 2.2942822 6.7915792 5.8565006 3.608119 6.2373734 1.8334323 -1.1934311 0.9540291 2.7300289 2.3644116 4.530599 -4.6828165 0.46104833 -4.937083 2.302202 -1.5524406 -1.3459532 1.4957918 4.2849827 -9.504523 3.0036883 -1.7869468 -0.9489398 -5.6291933 6.5220017 -4.221946 -2.5613015 6.8601503 -4.425522 5.7533965 -13.834945 1.7376661 -8.82962 0.85014236 -3.5050936 6.2172766 4.5252957 1.7577486 -0.18620908 -4.2724757 2.1610556 -1.2135396 9.942217 -3.5467434 -8.65054 -8.053067 -2.8143258 -2.3209927 0.28704068 -3.331225 1.504508 4.263111 -1.2252587 -2.4785888 -4.229824 6.968564 8.320857 2.6093156 -2.3307667 2.7393754 3.8327372 -2.3437095 8.76707 -3.9614842 -9.383493 -4.552074 2.948969 -7.0642705 -2.0987835 -2.9306588 2.753101 1.9218452 8.144324 -3.2295926 8.198808 -3.166595 -5.4818196 -1.2926549 1.8066614 1.7855603 2.344719 11.924353 -0.8950286 -0.15563408 5.621334 -4.2346053 -6.52225 4.3076115 -2.845979 0.77164954 7.846527 3.2950988 -0.97539103 -2.9907758 9.949276 5.7430134 6.080879 0.8259869 7.0443354 -1.21872 2.740951 -3.7436001 1.8137395 1.4990692 4.1584206 3.8815901	(8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid is a hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 8S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of an (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate.
688594	-5.099989 2.4987595 -1.0132812 0.32351384 -1.0238289 -6.011315 -7.6465755 -3.5615501 -2.2104323 1.8830972 8.889084 -10.031436 1.3760047 15.359924 6.555529 1.5971618 4.61298 1.964983 -10.469028 8.216789 -2.857467 -0.81058556 1.9746125 -7.978161 -2.150548 1.8189306 -3.0733318 12.185075 -2.0045617 -0.4662525 4.2065644 -1.8528082 5.3893614 5.3083243 0.71476424 3.2986221 -0.63953733 1.9067324 0.42487603 -2.2340782 -1.0433472 3.8478377 -1.5474122 -7.4817533 4.7918715 -10.216793 6.80925 -6.840477 3.6456027 4.511278 4.9685655 -4.471453 3.6185327 3.7146206 0.0728505 2.1291924 -3.1171541 -2.2423337 -4.5905075 -2.108504 -6.0822115 -0.93864286 -5.5910487 7.0213556 2.1307795 -5.943785 0.6980057 0.7862571 1.6929364 1.8293058 0.8843807 2.0041385 -0.91848624 0.72659886 -0.3816589 -2.8922622 -8.668364 12.028266 8.830967 7.905537 -0.019837633 -5.5805693 -0.46297762 1.5699371 3.089763 -2.4006286 -2.6769881 -6.038211 14.318449 -4.5114937 -2.4661348 -4.654289 0.90777194 -0.20867239 3.330012 3.7146506 1.3432592 0.5408545 -1.1976154 -1.2445297 0.12576824 -9.130021 -7.497608 -3.8899739 4.8981104 3.97126 0.5942193 -10.473291 2.2385733 6.145198 -3.915616 -3.2396677 -6.181484 -1.7045525 8.886041 -3.9991498 2.8822415 0.85125995 2.1615095 3.6571429 4.725301 0.89051497 -4.3925548 -0.50840604 10.336393 -12.242792 9.153447 5.274967 -4.55933 4.770244 4.064271 0.2898199 -10.362134 3.2033439 10.085944 5.902217 0.40243948 -0.7289075 4.1897173 7.8131037 -6.6152196 -1.8148085 -2.0549045 3.7332869 8.030493 -7.8931904 -2.392728 0.61780834 -5.264139 4.821421 5.319334 -2.300506 -13.665697 2.418288 -2.333024 4.114235 7.640806 -0.5051679 4.171962 -8.446442 -7.0684896 0.05594299 -5.564439 -2.3170247 8.432928 -4.414943 8.105174 7.051276 -3.0943296 -3.0797698 1.3115596 2.010954 5.1200585 -2.2318583 3.8687944 -3.3240678 2.3018935 6.256755 -6.61886 0.9331331 4.9465737 0.28709885 -5.1876 -3.8249767 7.316271 -4.7654166 -5.3730135 3.8177552 0.80615705 2.4668808 2.6022592 -2.9399586 3.599947 -2.1827514 -4.631066 0.8652942 2.1468093 -3.7210546 1.4476718 -0.38451448 4.935306 -4.240746 4.885058 3.1984932 1.6341051 1.0308919 -3.1612334 -0.18676311 1.897593 4.371707 -2.374845 4.610819 1.6077809 -2.1341546 6.246504 1.9083875 -0.85696214 4.279446 -0.6859292 -1.395737 7.9725394 -9.389197 -6.468921 -0.4473908 -7.1863627 -3.6897564 7.6029243 -2.6082528 -1.2074913 -4.3305397 2.4641695 9.460683 0.28671858 -4.5413723 -1.1746725 2.4136167 -1.3885524 1.8712769 -0.59738797 -0.48519176 0.6250957 -5.7069893 -2.8201914 -0.03599038 -0.8657948 -2.0828462 4.517106 -0.13282001 -2.2972536 1.5491726 -0.012123749 5.7463064 6.7602544 0.2587466 -4.880429 0.11316581 2.2578602 -7.3965654 1.2663903 -5.0145044 -4.736239 -5.225998 -6.0865192 4.0051937 -8.6804 -1.1769835 -3.8993826 1.2895212 0.537029 4.9071817 1.0591679 -5.4922376 0.38650787 8.8316765 10.555118 -6.3901987 3.8117225 4.7895246 1.5786765 -2.4974902 -12.622627 -7.529945 -10.96021 6.693919 7.969692 -5.3552513 5.0996304 -0.61499196 7.3333015 -1.6412891 0.20491011 0.10338579 10.332764 -3.2809536 2.8116348 -4.0956597 -0.44881377 -3.0545092 1.6354387 7.963932	(R)-tetrahydropapaverine is a benzylisoquinoline alkaloid that is (R)-norlaudanosoline in which the four phenolic hydrogens have been replaced by methyl groups. It is an aromatic ether, a benzylisoquinoline alkaloid, a benzyltetrahydroisoquinoline, a polyether and a secondary amino compound. It derives from a (R)-norlaudanosoline. It is a conjugate base of a (R)-tetrahydropapaverine(1+).
165879	-1.2185249 3.9666178 -0.42116016 -1.38058 1.5729706 -8.921049 -3.996289 2.2024167 0.078198075 2.0989718 7.0231414 -5.4531193 -0.073182166 4.7958875 4.4086714 -1.8185158 -0.718534 -0.4109252 -7.9953 4.9584446 -5.401682 -4.3257976 0.04513213 -4.6901517 -1.2918586 -1.5277519 -0.76616925 4.4929304 -3.855723 -1.1774237 -2.4156368 -1.2955737 1.5885222 3.0653086 0.09643294 4.2338586 -0.6132842 4.106626 -0.012305692 -0.34565216 -1.8893669 0.064939395 0.8708155 -0.121251985 -0.7578725 -0.6545912 6.1255193 -3.319796 -1.906563 4.0453353 4.9024844 0.64126277 3.7250438 3.6600037 -0.5889179 1.1500552 -3.6197448 -0.6799691 -3.887318 -0.74176586 0.46057945 -0.70704734 -1.0130541 -0.2722468 -1.6983229 1.2544675 2.1189404 1.2681905 0.48007053 1.8087292 2.4665585 -2.130508 1.3347017 1.5759497 -2.4998515 -4.531457 -4.71875 6.377309 7.2245235 3.681538 1.3437281 -5.1520867 -1.3722718 0.06318391 0.8610832 -2.9637852 -2.6933372 0.7847905 5.242186 0.34505093 -0.6535506 -3.0613933 -1.6738279 1.7994658 0.5553136 1.157007 4.9384675 -2.9160342 -3.2662282 1.2999526 -2.5977163 -0.89660704 -4.837439 -0.5402154 0.46323043 0.278686 -1.3155019 -4.757513 3.4738402 -0.192998 -7.6823764 -1.2158045 -0.28029788 -0.77658695 3.1127043 -1.5696037 -0.9811883 0.22889023 -0.16834435 5.849748 4.340636 -0.041663166 -5.331686 -6.3641357 6.0548725 -3.386897 5.097865 2.729228 -2.0706635 1.1364825 0.13648582 -2.6569715 -3.676808 2.1361167 2.6117826 3.1170874 2.2503252 -5.662714 3.256662 2.928999 -1.3310525 -0.63180006 -0.9770792 2.010037 9.048415 -2.7997227 -1.6142685 4.336087 -1.7238317 0.3375669 5.662465 -3.565701 -3.5158095 -2.0304015 0.0047546476 2.7483807 3.9664147 -0.047529213 0.5566399 -1.3562138 -2.4533987 0.49181798 -4.095254 1.0548592 3.326102 -2.3944633 6.891718 2.5979228 -4.37709 -4.230611 3.551467 2.0185506 4.7860975 -3.1303363 2.7646234 -0.12497743 7.0786715 3.4817367 -3.0766435 1.2245277 1.6116183 2.0188072 -5.5531535 -1.4177988 1.7674879 1.533297 -3.4273293 1.9180259 0.53221387 0.6929965 4.527138 2.4091837 1.3261776 0.1873068 -5.742708 -1.445322 3.8755531 -0.8425292 -1.6934714 -1.5275592 -2.7209039 -6.9799914 4.5890074 3.6984067 0.9539779 0.77809113 -0.2967277 -0.6319579 3.3841736 4.9752183 -3.2874436 3.2650728 -1.5796762 1.5435041 2.6586454 -0.7486179 -0.71970826 -0.10524527 -1.5403265 -2.1835442 -0.07612132 -3.4969316 -4.8337736 -0.6782947 -2.259306 -3.0456476 6.3019986 -0.87315947 2.107021 -2.5420537 0.95746255 7.7165947 1.9038006 0.33069223 -0.90605026 0.10853058 -1.2416493 1.9159387 -1.4378223 -0.8660014 1.537683 -3.5824678 -2.1836066 0.52102655 0.8081052 -0.7273897 4.9219484 -1.4853424 -3.3204772 1.8210977 -0.6830895 5.75225 4.219404 -1.1016029 -5.3516064 -2.1096373 1.9637114 -5.317083 0.77895993 -3.998456 1.1864108 -3.084709 0.13204293 2.4702494 -3.5866604 -2.8063576 -0.73499954 2.6035814 1.0157206 4.3329606 2.0799854 -1.1435483 1.85877 7.8459616 8.60897 -1.8752043 4.19427 0.8297601 3.8970673 -1.4582472 -6.514655 -4.333748 -3.8105311 4.308179 6.213424 -4.225908 3.5816653 -1.0832409 4.9197707 0.98326015 5.2638702 0.11103895 5.0683703 -2.8226204 3.1510847 -1.2890446 -0.27587807 -1.6781027 3.9969163 2.2995822	2-hydroxy-5-nitrophenyl hydrogen sulfate is an aryl sulfate that is 4-nitrocatechol in which the hydroxy group that is meta to the nitro group has been converted into the corresponding hydrogen sulfate. It is used (commonly as its dipotassium salt) as a chromogenic substrate for sulphatase. It has a role as a chromogenic compound. It is a member of 4-nitrophenols and an aryl sulfate. It derives from a 4-nitrocatechol.
14957	-3.6611745 6.057511 -4.226245 -4.67935 -0.97163916 -10.663441 -3.512574 4.6661806 -1.7839209 5.1514726 7.2346387 -9.769865 -1.6875215 5.411932 1.4166229 -2.6648974 6.5485387 -1.0149943 -19.306492 5.627185 -8.569187 -13.680494 -3.3890417 -8.533714 -3.7686052 0.41244736 2.8152301 13.92466 -2.8389344 -9.224158 3.4652953 -8.083043 -0.49844208 8.987304 11.363568 7.6659746 -1.9846804 8.910342 -2.8425527 4.965651 -5.1096973 1.1165674 0.2986051 -4.672023 -7.4152155 -6.4897738 4.654377 -0.09681225 1.6897941 13.123881 11.0984745 1.6844821 9.307894 4.541023 4.4799933 -0.9413798 -2.6817036 -0.47534382 -4.611691 -1.5488714 0.5767451 -6.5959654 1.9707693 9.348762 -3.544242 3.8697364 7.7524524 7.0152235 3.248304 -1.784237 -1.025932 1.156429 -12.644592 3.0980546 -2.5833025 -3.9108944 -12.238587 12.08942 6.4205856 10.771174 -8.587915 -4.436107 -0.1570907 7.3814497 3.882082 -5.8734794 1.1027199 -2.5269985 14.373834 -6.316766 -3.3557835 1.7409053 0.70591885 3.8951192 -4.252966 2.1807935 4.104876 1.8538985 -0.36918372 -1.0001028 4.393486 -5.1822457 -11.296713 -1.9615113 3.51763 2.5891058 -2.2622519 -5.024709 -0.52954954 6.6767015 -9.362802 -1.66373 -8.562069 -2.7001655 6.7012334 -4.739427 2.1235754 5.8885455 5.5269923 9.701243 7.618247 1.0204401 -6.49063 -4.469205 8.901672 -16.497673 17.642838 9.018535 -4.848767 7.3559203 11.989075 -1.0284959 -14.203413 12.418627 13.093647 1.5340989 1.5556538 -2.3780427 13.075153 11.136524 -4.0476775 -4.003685 -5.133532 6.9516873 14.495618 -11.827299 -4.45976 11.434341 -11.928525 -2.2303824 7.136148 -2.1609821 -16.96363 5.788424 -2.1744683 -2.411599 12.417262 4.436778 10.980828 -9.8336115 -14.005332 2.2207372 -8.027072 -5.0791054 7.7647376 -3.3389018 19.009304 12.408232 -11.864116 -4.8401756 2.112161 10.432442 7.1795993 2.3139944 -3.4980898 -4.786278 9.403967 9.73986 -8.431684 -6.196783 2.0847514 -0.9051165 -9.093729 -0.12092924 3.8259966 -2.0049665 -5.3601995 3.4636083 4.7377267 4.4245696 5.9607005 6.7814846 2.3781972 1.702196 -2.0918005 -0.78388256 5.557859 2.5735188 3.1642947 3.2789624 -5.518034 -9.119931 4.221151 13.65461 -0.14010417 -0.30241877 2.5268233 -0.784006 5.1695824 3.7255368 0.10201264 -0.5785565 3.1401057 -6.223227 0.28634608 3.1379821 -3.10632 -1.3435853 0.78527236 -3.9373248 -0.39664876 -1.667534 -9.172885 4.8758655 -13.332741 -0.53703237 -1.2838161 0.80891556 -3.8882983 2.1230223 2.7971478 6.2000155 -1.5775762 -3.2245932 -1.234967 0.6012718 5.256351 -2.5190408 -5.3125005 -4.071967 -3.4433987 -3.6107564 -2.5776508 -1.8170993 5.7761626 -0.27942568 3.4251473 -0.93690413 -6.5852795 0.019188806 9.74729 6.0628314 -1.6330957 4.757691 -3.1400607 0.14164099 8.176623 -8.926447 -1.8057015 -1.4844269 -1.7931412 -7.210915 -5.1615868 -2.8802822 -2.12411 1.0032643 2.4160268 1.8443091 9.2581005 2.9824433 2.2360587 -7.4245515 2.8389971 6.290461 8.767837 0.7110531 1.2395983 1.6129472 4.878818 -0.38150477 -15.785499 -3.2198536 -3.4876492 9.216183 10.234854 -3.3548613 -0.29769254 -2.4433513 10.821679 2.1755252 7.1929502 -3.5361092 13.042313 -4.6527224 0.50846094 -14.271376 2.7287233 -2.519358 0.6428852 8.431928	Antimycin A is a nine-membered bis-lactone having methyl substituents at the 2- and 6-positions, an n-hexyl substituent at the 8-position, an acyloxy substituent at the 7-position and an aroylamido substituent at the 3-position. It is produced by Streptomyces bacteria and has found commercial use as a fish poison. It has a role as a mitochondrial respiratory-chain inhibitor and an antifungal agent. It is a macrodiolide, a member of formamides, a member of benzamides and a member of phenols.
25203368	-3.2304604 5.606829 0.3938043 -3.0056043 0.48614085 -17.405373 -4.485134 3.236189 6.1157107 2.3051512 7.5702033 -11.875596 -4.95076 15.496785 9.612868 -1.3612794 8.036698 -4.286158 -22.393892 9.559281 -6.6620765 -13.137269 -4.2264085 -8.147625 -1.7715439 0.35794136 -0.27711526 9.359187 -2.138768 -4.3890824 -0.22118114 -1.0246776 6.6049075 6.604169 8.380685 4.38054 -2.2078948 6.0673594 2.912534 -1.8040491 -5.8645997 1.9084766 -2.7762969 -7.0699344 2.8085244 -0.34354293 8.1069975 -1.1096885 2.067777 16.102194 8.583185 -1.3012288 6.2222533 5.1679063 4.3673496 2.558191 -8.605161 -1.1485033 -4.2962456 -1.8307502 -1.7874979 -5.807369 -2.3468888 1.5517367 -2.9065723 -0.8305869 3.01374 4.8042336 -3.2093065 1.5284407 4.7872977 -0.2958136 -3.8399062 2.4388812 -2.932002 -8.169643 -13.054522 16.114923 8.361714 8.118808 -1.5052128 -8.80748 -2.104988 0.44412333 3.4552155 -1.1888114 3.1372695 -0.5562002 12.72024 -6.3706493 -1.6737374 -7.730968 -1.4412689 -0.46127254 1.858536 -1.4034942 5.621284 1.6860206 -5.6178102 0.019594356 3.5583763 -8.740659 -13.433691 -2.2710173 9.889646 3.1043646 0.009406507 -2.3209178 4.127374 -1.0692295 -7.9488397 1.8850992 0.08313548 -1.5091152 14.515003 -8.650663 -1.582815 -0.9904193 8.074674 11.76454 9.670144 1.5289619 -11.225509 -5.037943 10.287547 -14.09369 10.447622 9.073383 -10.960422 4.64592 2.273719 3.1398807 -12.496206 5.918269 20.521793 9.044653 1.0149261 -7.046939 10.198609 13.882851 -6.9647717 -2.5185096 -1.0068314 7.8648834 20.152782 -9.238046 -4.829804 7.0737667 -10.729521 0.90226364 13.475854 -1.8356068 -18.968414 3.6905732 -5.3100653 5.75338 14.026133 4.958099 6.9024205 -10.00512 -9.376007 1.2507691 -4.5984683 -4.320164 13.644832 -4.4306684 22.787079 6.9317627 -5.3704467 -4.358442 3.3340108 7.003869 10.536319 -5.044881 0.12702116 0.013471074 9.617693 5.1696053 -4.16129 3.695942 -0.77503747 -1.9603102 -14.273673 -4.1631594 3.3910394 -4.4061675 -4.120363 0.61306864 0.4944929 0.6379517 8.575408 1.3704473 1.5436857 4.79148 -8.161231 2.3344707 4.809022 -2.0081205 -2.3420398 -2.3449297 1.8397965 -9.506741 4.448897 8.291412 0.6600635 -1.1810085 -2.9092257 -2.2475789 4.5356936 5.294941 -1.9282881 5.6874676 -3.387502 -1.6878644 2.4383607 3.9921556 -1.819845 5.2701592 0.57747924 -7.13112 0.21033543 -9.604689 -5.7446117 1.5760655 -7.0643477 -5.9943376 5.3357306 -2.9556482 5.014637 -5.248134 4.11801 10.091431 4.9175344 -0.7967516 -6.3905654 -1.6808372 2.181242 0.85956514 -5.08533 -5.061613 -0.5880459 -8.434556 -6.6021895 -0.35857707 6.779171 -0.93454456 4.5970445 -2.836236 -3.4634948 1.0074626 2.3266666 7.485095 0.83958125 3.0302415 -0.9943838 2.6532164 3.1679533 -12.594095 -0.74355114 -5.925773 -3.0564277 -8.437202 -3.4697578 5.5631986 -7.7537127 -1.7113917 2.4604611 1.9919138 4.2449107 4.8475547 5.6094217 -2.0341778 -0.14279649 12.906895 16.476595 5.7198973 5.3546805 2.1370537 5.213299 0.78730035 -8.419538 -8.956246 -4.617401 6.163431 10.095107 -9.751302 0.68384594 -1.7737337 12.997201 4.775212 2.0173643 -0.95638263 14.272198 -2.6360471 5.072664 -10.157558 2.4413223 -3.6389081 6.121813 5.4688125	Quercetin 3-O-beta-D-glucopyranoside(1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin. The major species at pH 7.3. It is a conjugate base of a quercetin 3-O-beta-D-glucopyranoside.
439293	3.221189 13.350167 -2.3347523 1.218106 0.46225083 -15.88467 1.9899896 7.976248 13.38242 2.8130622 4.0097337 -7.1648784 -4.318621 16.405355 2.3958893 -1.7244879 8.123783 -1.5796115 -25.51507 12.471503 -8.337438 -14.812915 -11.230603 -3.4925187 -10.197529 0.10962053 -0.6790459 10.722468 -1.4558533 -8.454655 0.36523992 0.597916 5.015267 9.353858 16.20126 3.0421896 1.3641088 8.088759 -3.9011476 -3.9658265 -6.4250364 6.857003 -0.51956475 -6.386859 -7.86176 0.25432515 3.7078562 1.7034824 1.8814734 7.5819445 11.614785 -5.734648 7.271901 5.1961484 10.775821 -3.7384088 -4.538325 -1.429047 -8.495927 -2.9957676 2.9262 -2.9458609 3.5597155 9.237809 -6.300381 0.60727674 2.5391388 7.3720794 4.2391896 -3.7642457 1.943343 5.026536 -12.881076 4.5815473 1.2324419 -3.0656917 -15.06414 11.251066 5.2007294 5.913701 -6.0837717 -8.695466 1.8900985 3.4748566 -2.0085084 -2.6836936 11.546359 2.1121194 9.692376 -8.571773 -3.268564 0.055794135 3.0979934 1.9198613 -6.484756 1.1794621 10.184583 -0.41380095 3.497061 -3.0561109 5.412597 -0.3773242 -14.236382 -1.8195763 8.774167 0.37078658 2.0261214 -3.7343414 1.3319201 9.653655 -9.934441 -1.1422385 0.20035237 -1.373237 13.807889 -5.1779656 -0.90800226 -0.6279013 10.398501 6.2978578 9.863426 0.57905316 -18.688326 -3.856269 8.544604 -16.843603 18.528584 7.6695957 -5.254319 11.678271 5.4122868 3.9565406 -16.071583 13.464196 23.761185 2.7151027 12.728894 1.4759566 13.427547 17.537622 -0.3649759 -3.1210408 -1.4602077 6.5562744 20.185446 -5.995669 -5.1874332 18.34836 -13.315405 0.82589537 11.337368 3.4766736 -21.513178 0.10296044 -2.673586 4.0393696 17.483658 10.810563 11.9386 -8.303717 -11.178671 1.2430063 -18.81548 -1.0418841 3.816837 -8.095957 24.463047 7.70363 -11.983044 -4.6674104 7.220284 8.537641 10.021317 -4.581899 -2.2298532 -3.977867 14.547521 8.580991 4.9235826 6.444793 -5.9939294 1.216793 -7.2484283 -1.1256453 5.264331 -5.009954 1.0193688 -3.6367962 1.6316354 -4.3563776 7.697117 6.878751 3.6963303 -0.40404138 -2.4731584 7.2212048 2.3639822 -4.4179993 -4.7737794 1.9486368 -3.6476085 -6.9773574 6.8005176 11.470817 7.2682962 5.275731 0.07375339 -4.858942 5.067984 8.900108 5.868161 1.5442743 -4.732128 2.9879003 -2.8534975 5.748173 0.61531883 5.1123724 3.996283 -5.1536016 -5.1975026 -9.90001 -3.9730544 5.1258354 -6.274473 -11.038103 -6.3028364 -2.5094585 2.9156442 -4.4127426 1.6582603 6.246926 2.3507304 2.2509804 -5.9690447 -1.7159443 10.278705 -1.6787527 -5.7181215 -5.930735 -0.50184 -6.0496993 -5.6989737 -1.7705622 7.88806 -1.8828423 2.3378425 -3.7060509 -1.1454178 -3.5509849 6.3060675 5.2570868 -0.70565045 3.4975395 1.8227186 8.480593 0.49619174 -14.484215 -4.3236966 2.0658748 -5.7486725 -3.1014194 -4.256962 0.8932826 -0.53223145 -4.0031333 4.3162293 -0.15200096 2.9190679 -0.718421 3.5022597 2.3544164 3.4073787 -4.8313456 13.535086 7.747264 1.3269628 -8.44841 1.9835728 3.1401048 0.5250397 -7.9756975 -4.560316 2.9942877 5.9821496 -12.280642 -4.5207925 -4.9474735 9.072465 0.81623286 -1.0312124 -8.2123165 16.381485 -5.41679 0.66159797 -11.558718 -3.761949 -0.28645304 2.491594 6.0959797	DTDP-4-dehydro-6-deoxy-L-mannose is a dTDP-sugar having 4-dehydro-6-deoxy-L-mannose as the sugar portion. It derives from a dTDP-L-mannose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-L-mannose(2-).
11546269	-2.4436562 1.2145302 -3.187869 -4.905731 -3.7468264 -7.319493 -6.5511427 2.2700024 0.40672573 3.2016804 11.412473 -10.806427 1.8736724 17.402061 10.366957 -2.2414072 8.688421 -1.2846277 -16.58471 2.0314226 -0.9473698 -8.9665365 -2.506188 -8.602402 -0.55868924 -3.5589435 -0.0148747265 15.693105 -2.7733488 -1.9281728 0.81468123 -1.5663489 6.0448875 2.7951612 4.546441 5.701812 0.69949126 4.4374323 2.1766953 -6.0588636 2.3916807 0.6808571 -1.6523657 -11.752559 2.7458508 -2.7314658 8.895574 -5.4441338 4.0951433 10.513863 7.7624025 -4.7458625 7.0100503 9.873844 1.8672252 2.7713037 -8.845409 -5.232225 -4.563564 -4.9744835 -0.40024027 -5.149543 -2.6125789 7.8738885 -3.2919416 -0.8885771 3.7774253 0.5989835 1.4605794 5.465851 6.133739 -2.1861472 -5.32907 0.32664123 -2.56804 -3.3969338 -10.559687 14.370936 11.149454 4.7604685 -2.6386707 -4.0624924 -1.6027908 1.9235929 3.1552365 -1.4316759 -0.50032985 -6.3736615 12.710608 -2.8912427 -2.646787 -4.445181 3.3902886 -1.320445 1.6265447 2.677562 3.5856237 1.3846263 -2.528803 -1.5218129 2.971504 -11.251951 -11.477688 -4.9069004 3.3378978 4.66717 0.07687168 -4.3356895 5.053576 -1.0635532 -4.7188754 -0.3090685 -7.3500257 -1.3296525 6.7821827 -7.6535435 -1.1265963 0.25263792 6.0144973 12.762033 8.045582 2.1682525 1.0872138 0.24573958 8.662181 -13.309443 8.135703 7.52011 -6.928982 6.1607165 4.7977643 1.7683156 -14.26964 3.5912423 15.7740555 6.2623115 -2.6287553 -1.1439457 12.311697 13.255352 -8.5235815 -3.2226043 -4.156215 8.277491 9.911409 -16.321487 -1.7363763 -0.6336849 -12.787053 1.5617332 3.5895364 -2.5579126 -20.76679 6.717766 -0.8233563 1.7957394 8.915004 5.3324018 5.043546 -10.225078 -9.076449 2.334349 -0.9524085 -8.966484 9.6022625 -3.5469437 9.065041 9.2288265 -4.27267 -3.31214 1.815058 8.559686 6.346816 -0.66871125 -2.3051615 -1.7081832 8.652104 6.7039213 -5.1873317 1.8326216 3.5453486 -1.6434082 -12.081606 -5.558483 6.5776267 -2.1517677 -8.261454 4.368577 1.0897824 1.9934913 4.519311 3.2445226 2.734384 0.58625054 -4.6358204 -0.3579554 7.0696545 -3.8426044 -0.8411423 0.46104535 3.5494637 -6.6201754 3.874397 4.5750937 -1.9330938 -1.0593493 -0.13506478 -5.059463 4.2966604 1.1404004 -5.383111 7.1424656 0.45518926 -5.9590254 5.8097425 2.0222547 3.0696006 4.1577687 0.018954663 -2.0712583 3.34764 -3.8119109 -7.706846 -0.03476233 -8.967963 -0.18267104 6.3994 -3.161815 3.5940723 -4.506081 5.157095 8.368649 2.84243 -5.2612514 -0.8824104 0.22425807 -2.6224356 -1.0237362 -3.4159663 -6.1800957 1.3696301 -4.725845 -5.758781 -2.38263 0.7748061 0.37249476 4.3404613 1.1461775 -4.862026 2.6169875 0.9629669 6.484994 5.8853016 1.3833166 -3.4909256 -3.6717803 3.694243 -7.7496395 1.3048481 -8.576319 -1.4628273 -10.460626 -7.248575 5.1343794 -9.319193 4.568266 0.18035606 3.786977 2.5363808 5.311029 2.2805696 -5.497818 1.8334684 14.839183 10.252984 -1.7917765 3.6264856 8.037003 3.6091585 -1.6291989 -17.250864 -1.0187452 -10.422359 6.5273085 7.9291844 -7.0606294 3.2647877 0.8830755 12.18518 3.7094517 4.577074 3.1653118 9.786066 -1.3045725 2.2366803 -6.941989 1.8676337 -0.96063495 3.117073 5.9431286	Glycyrrhizol A is a member of the class of coumestans that is 3,4-didehydroterocarpan substituted by hydroxy groups at positions 7 and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 5'. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a polyphenol, a member of coumestans and an aromatic ether.
443494	7.168881 7.2971263 -0.29357365 -1.7858043 -6.4381747 -3.1949227 -3.9609914 -2.2049305 -0.1492894 7.6839404 8.993103 -5.3612647 -0.78925467 9.394985 0.62452954 0.48500448 15.643119 -0.658594 -7.841923 4.476074 -1.9124656 -8.910615 -8.866775 1.0994953 -8.31409 0.7690212 0.15220171 12.231574 -0.31478295 -3.6852121 1.7132434 0.66905856 -1.4243914 6.106808 10.888538 -1.2473228 -0.4144943 4.8667693 -2.5782833 0.1553733 -6.3622775 2.4359434 13.112901 -3.2716265 -1.9885129 -0.9859833 0.47078094 -1.8310747 -5.102206 0.52857405 7.4816732 -4.4918165 1.5674083 1.4086533 1.0890195 11.722536 -2.8944263 8.758886 -0.7558249 -0.075248316 7.738037 -6.281028 -4.570479 14.79848 -3.5342424 -1.720408 3.034692 3.944652 3.9659843 -4.2534103 -3.4718199 1.4444449 -7.0215416 -2.3257222 4.7238774 -2.729033 -0.30803055 11.107386 3.9887273 6.3178144 -4.5313625 -3.131497 -1.0517415 9.693048 2.0542657 -6.5333557 1.3334354 -4.438252 10.582252 -3.2927754 4.5542746 -0.045894563 -5.3899345 3.7199023 -4.7501125 4.8508 -0.17441268 1.0653206 -6.44387 -1.6966182 5.0199814 -9.267717 -7.601042 0.6527293 4.728194 5.6832914 -5.6466026 -7.6582665 -3.2445045 8.415444 -5.667079 5.028379 3.5899503 -0.8095252 7.833024 -5.259182 -1.4463904 -2.9045222 6.0298533 6.9427614 0.32259828 3.9068675 -4.0687017 -2.935812 8.146049 -9.347944 7.658828 1.8919493 -1.7087755 6.4331565 -1.8190534 0.9860021 -10.930284 1.8827394 9.808883 3.4930644 4.056086 2.0973604 10.526518 5.974379 -2.7757132 -0.7158666 2.6486368 4.749259 0.50455856 -6.70001 -8.031921 6.0995812 -2.8219173 -1.4925417 -6.2805033 0.7009494 -5.958668 2.7784317 6.0123796 -0.019718572 3.936462 4.6089697 5.498323 -3.657328 -4.547786 2.8539176 -3.8427978 -2.4560943 -10.391821 -0.047467858 10.769253 2.6001172 -4.8520403 -4.7374296 -1.3543386 5.48812 1.4467216 -1.6959903 -3.0203335 -1.7560749 0.15850285 4.2461076 -1.8499985 3.5235355 -4.6897774 2.4396148 -7.841223 0.65863234 5.4486723 -0.49763238 -6.2283955 0.8445326 2.5530987 0.19863859 8.874051 5.1968627 5.106636 -6.843151 2.3467164 2.0601223 9.63732 -1.9632055 3.3995018 3.7387574 1.8472551 3.0471447 4.568339 8.316688 4.1869955 1.9445502 6.1609635 -0.2173014 4.3832684 5.816719 1.4369471 -0.9979521 -4.262647 -8.530577 5.175829 -0.46987772 0.6043576 -5.6053696 3.2304506 4.951003 4.8364444 -2.1548274 -4.1595173 -0.3287132 -1.4355335 -7.1606073 -3.5254643 0.9080042 -0.0081162155 7.058134 -1.2115566 -0.13950658 3.324842 -2.3949344 1.774018 4.241435 1.4995583 -1.1637176 -4.1591625 -10.469631 -3.6406946 -1.2221538 -6.555295 1.4180853 -6.4144526 -4.0666256 -2.519532 5.4278708 -3.8257275 -3.9962723 2.9160974 1.7708569 -2.1881287 2.7170875 1.9224548 7.500585 5.442004 -4.7580094 2.721917 -0.81879544 -8.645107 -0.4827683 -4.711938 -2.011176 -5.457585 -5.1565175 4.095177 -1.2489313 5.248042 -3.5087397 -1.1373249 0.24179697 -3.1274517 10.003969 3.9852893 -0.27467337 -2.616853 3.7964575 -3.916204 -5.1870346 -12.402811 -3.3904915 -3.7118819 0.47324696 -1.3488221 -5.1818376 -10.182166 -0.8007652 8.064271 3.7681024 4.9577575 -3.4853654 12.082896 5.850705 -3.8872592 -10.138036 1.7248685 -4.48586 3.3407872 6.881236	Gibberellin A53 aldehyde is a C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A53. It is a C20-gibberellin and a gibberellin monocarboxylic acid. It derives from a gibberellin A53.
14206111	-0.7760171 3.5963988 -2.4744816 -0.40040118 1.2071464 -1.8248519 -6.0235114 1.6517975 -2.749583 3.649527 4.5366087 -5.1465535 2.1249444 5.9132752 2.4561567 -2.1233387 3.8541968 1.2252825 -8.363241 4.2721677 -1.4735191 1.4854822 -1.5508022 -3.7603834 -0.39244547 -1.1114899 -1.2624254 4.694711 -3.0212607 -4.5615416 -1.2461374 0.41936454 1.1457331 2.564567 0.06637108 0.63477516 0.8938152 3.6241908 -0.13854699 -1.3846337 -0.99758893 1.9503943 0.34110928 -1.2379098 -2.8390021 -2.1214244 4.568663 -3.1746092 -1.726356 -0.057995975 4.2832637 -1.1821584 2.251854 2.6585855 -1.342839 -1.8880886 -2.9905682 -3.8216321 -4.00825 -1.357797 0.16707371 -0.801556 0.24765931 2.9420488 -0.6695876 0.8067735 -2.2652507 -0.8895503 -0.6093797 2.502017 -0.5602894 0.88229436 -2.6058755 1.3012221 -1.3053658 -0.21260442 -2.9311013 2.392801 4.657337 6.101045 1.4750334 -2.3769293 -0.1742413 3.3726482 -3.7720106 -1.015028 2.5909178 -0.58856934 5.369598 -1.7516282 -0.78831434 -1.8114886 -0.34703487 0.8078152 0.29509205 0.9546621 0.27193952 -1.5269542 -2.2069795 0.7326057 -2.26549 -0.01915668 -3.4788897 -0.4290931 1.8303539 1.3535278 3.69274 -4.782098 0.111395285 3.7994792 -2.0444434 -1.3699778 -3.756584 -1.6041257 3.1258879 -1.7589462 2.6960683 0.83155066 -0.08283592 3.4082723 2.1421916 -1.8679602 -2.903778 -0.65596795 5.4567437 -4.322114 3.8356342 3.016148 1.9632022 4.042771 4.6972055 -1.7583019 -4.1103797 2.6026616 3.180168 -0.5445564 -0.90850407 -3.4654233 0.58992773 4.030219 -2.5793347 0.8323493 1.8142889 1.4529839 7.079101 -2.722088 -2.0372715 2.4520931 -5.2138095 1.4190332 5.739586 -3.0010874 -6.1096582 0.9580596 -1.0094397 0.62302154 0.6570114 1.5918239 2.7144845 -3.383889 -2.4419587 -1.7500683 -4.7950945 -0.7252287 4.3723044 -2.7714145 6.8774643 3.3826144 -2.090627 -1.8296804 0.20436826 -0.70041174 4.763399 -1.1657071 3.2944877 -2.246998 4.186879 0.01621623 -4.243141 -1.0504998 5.3811116 0.63026255 -0.18168998 -1.6573874 3.9633458 0.4749684 -4.850618 1.6724474 -0.79031706 0.21701793 6.143547 -1.5112857 -1.5288286 -1.8891484 -3.897467 -0.21588609 0.34247816 -0.42497364 0.7904445 -0.7725622 1.3919588 -6.1014724 1.5746939 0.57692903 1.5888053 0.47863534 0.38596404 -1.8808448 5.057075 1.6971157 -2.1199834 5.9062757 2.1138124 1.4439969 2.9150076 2.087727 -2.3782783 4.1629057 0.2784822 -2.926398 1.357794 -5.9452033 -2.6211054 -2.2968185 -5.9484 1.1987882 4.0381713 -3.1590405 1.3624661 -1.8617806 1.557273 5.5100913 0.12729222 -0.9471983 -2.3875444 1.0555646 -1.8529841 0.25655773 0.2711452 -0.63804257 2.7242446 -5.7000713 -1.5723746 -1.3419032 -1.3915229 -1.075235 3.61604 -0.7968477 -2.5801969 3.901897 0.40363216 3.7236097 4.9880376 -0.7885421 -2.7817454 0.74543506 2.0403645 -5.063687 -0.08536195 -4.57354 0.16613281 -2.1973975 -5.266486 1.0369523 -3.5260985 -1.5837209 -1.6001406 1.699153 0.3068807 2.2714646 1.4215684 -1.9325664 1.7745469 6.9405756 7.387394 -3.6532967 2.8036034 3.683258 0.43600246 -1.4052883 -4.4225817 -6.7941856 -6.724376 3.2456162 3.6176586 -1.7065212 4.1169863 -0.60296535 2.1386042 0.2538027 1.6810219 0.4245217 5.8098445 -2.7796056 2.3477712 -1.9710912 0.22064328 2.8429391 2.178523 2.3623776	3-(isothiocyanatomethyl)-1-methoxyindole is a member of the class of indoles that is 1H-indole carrying methoxy and isothiocyanatomethyl substituents at positions 1 and 3 respectively. It has a role as an Arabidopsis thaliana metabolite. It is an isothiocyanate and a member of indoles.
9700	2.9880123 8.565657 -2.5055559 0.4084154 0.3344077 -8.414265 0.06870008 6.315201 7.0227175 1.8437843 3.9311085 -6.188147 -1.0572324 11.009218 0.7004177 -1.1616163 4.798897 -0.20214282 -15.455487 7.8264723 -4.432726 -8.012201 -7.397015 -2.8056912 -5.687374 -0.35747978 -0.40188625 6.62998 -1.2954636 -5.8239403 -0.23845431 0.7153372 3.5943975 5.1823554 8.286241 2.7418878 1.47716 5.271163 -2.4051845 -2.564668 -2.6697633 3.8181689 0.9677788 -3.496553 -5.218185 1.048767 2.7966812 0.6254765 1.3339033 2.3949032 6.162564 -3.496424 3.1225893 4.364597 4.5740194 -3.4412673 -2.0536807 -2.8186283 -5.007585 -2.1323862 1.1465445 -1.1114681 2.8888874 5.893067 -3.9198947 0.45964566 -0.09088287 4.2815895 2.5966835 -1.3441573 1.1782261 2.715717 -6.137 1.8512081 0.24176279 -1.1349148 -7.346945 6.3590317 3.932581 3.7758417 -2.2992194 -5.8303475 2.052901 3.0583766 -2.7137492 -1.6414362 7.111289 1.6997283 5.723134 -5.464943 -2.4503863 0.27876475 2.0407977 0.9485385 -3.271242 1.5816734 5.31543 -0.91666603 0.56727463 -1.5216565 0.9864112 -0.35954407 -9.062287 -1.4662256 5.0672865 -0.6092501 2.0080924 -2.6495206 0.86177015 6.164276 -4.833087 -1.4268345 0.29956168 -0.8719005 7.374471 -3.304993 0.31305847 -0.569968 5.3012013 4.3871894 5.9791164 0.07488489 -11.853535 -2.5748978 5.282712 -8.335753 9.952658 4.0802984 -1.2408434 6.595156 4.090605 1.9535694 -9.906794 7.7549405 13.598779 1.1753871 7.983232 0.96378314 7.7494755 10.279308 1.041976 -1.6466763 -0.20271245 4.213563 12.1443405 -3.4316616 -3.4184124 10.898175 -7.0199113 1.1749095 6.7849855 1.8621154 -13.601514 -0.99394625 -1.8386467 2.5498989 9.8539915 6.438409 6.301087 -4.892705 -6.2683887 -0.67775285 -12.53469 -1.283252 1.4771036 -6.053731 13.721969 4.4746475 -6.4313693 -2.8286533 3.1741152 2.500317 7.103222 -3.5095656 -0.09430449 -2.0422676 8.67011 4.7352285 3.4440525 4.6367474 -1.5645219 0.64700055 -2.81244 -0.31109923 4.7741823 -2.747242 0.019217178 -1.9575913 0.20329612 -2.5464525 5.660697 3.3036728 1.1481986 -1.8040507 -2.4954824 5.232897 0.6577406 -2.7622228 -3.3798301 0.810343 -1.6863071 -4.4241176 4.2431397 4.9002995 4.221572 3.1853468 0.98668456 -4.0540404 3.2597451 5.32284 4.1570606 2.1741853 -2.6551752 3.115892 -0.10690717 3.2048178 0.31056094 3.6698194 1.5109026 -3.6791406 -3.3792667 -6.486331 -3.27718 1.9982579 -4.7132735 -6.475438 -2.7908368 -2.3045638 1.0327823 -3.9720623 1.1066105 3.986993 0.3789828 2.135104 -4.162748 -0.9400133 5.307283 -0.09926943 -1.8502978 -2.9567075 0.6907395 -5.0325 -4.3532553 -0.48196334 3.646989 -1.4556568 1.6414983 -1.7799366 -1.1067798 -0.90182304 3.7151184 3.8551779 0.47461492 0.6371425 -0.14184132 4.2883153 0.21968302 -8.862705 -2.7867582 -0.4448691 -2.5653439 -2.0767562 -3.1551433 2.1566374 -1.4764459 -2.423534 2.5598743 -1.2147287 0.23050126 -0.72798884 2.3050432 2.2653887 2.3548691 -2.888738 7.777037 3.7099216 1.818386 -5.1389914 0.2628584 0.33619082 0.48432696 -5.1022787 -3.411431 1.3473525 2.9307866 -7.6754794 -1.9561471 -2.015098 4.9276013 -0.052067466 -0.54333055 -4.849815 9.9816885 -3.5160716 -0.18057518 -5.9280896 -2.6040335 0.75590193 1.4417411 3.9317598	DTMP is the neutral species of thymidine 5'-monophosphate (2'-deoxythymidine 5'-monophosphate). It has a role as a fundamental metabolite. It is a conjugate acid of a dTMP(-). It is an enantiomer of a 1-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)thymine.
5284607	-0.11916317 4.2074623 -4.649789 -10.644284 -3.841803 -5.7283573 -4.649097 5.7106576 -4.7759633 3.230044 5.4230804 -14.177002 3.203536 9.472283 0.904127 -7.2426486 0.9121548 0.8078072 -11.746438 0.05328261 -6.6425104 -5.244486 -3.2074513 -11.697775 -3.3177576 0.58719814 1.0536155 15.598999 -6.7152057 -7.742575 -0.9343232 -1.7626272 -1.3053532 5.7341223 8.025432 8.5268 -2.7342362 4.8164806 -3.5968342 2.9083455 3.1415725 -5.357821 0.30371004 -9.11354 -10.1376 -2.694145 3.345328 0.31261334 0.9125935 7.208078 8.547133 -0.7395945 4.543094 8.828192 1.1287972 -3.876428 -0.115275346 -6.036037 -1.8049849 -3.2083492 -2.5008001 -8.103637 0.7515139 10.977911 -2.1864765 4.4382935 2.8879666 3.1634717 0.5113128 2.1045973 1.8807592 3.781855 -9.23857 0.57294285 -3.8665452 -2.1307719 -6.9667788 10.436433 8.299645 8.988359 -4.8291645 -0.123803645 0.6930008 6.7594433 0.93311405 -2.2519696 4.864813 -2.6491792 15.184925 -5.439415 -2.436064 -0.29791823 3.5497575 -1.3955503 -0.59161484 5.1017227 0.71868706 2.651853 -2.5410123 4.8211064 -0.6343033 -1.8408701 -8.697813 -3.9047236 -0.2281934 3.4079895 -1.6695404 -1.2484953 1.4798763 5.6675687 -5.766563 -3.1012433 -11.689684 -2.6068637 1.9606146 -3.2876315 0.9282268 2.788783 5.19641 13.059351 9.088671 3.035186 -4.148221 2.0337868 4.3388977 -13.944915 10.705569 10.536607 -0.89438486 3.2100549 14.2714205 -4.9243937 -10.868744 2.0894637 9.23225 0.042730764 -0.6715113 1.6025528 14.212624 5.7750463 -9.336022 -0.56586754 -4.06805 7.4586473 9.8012 -17.551493 -4.467377 3.350853 -10.121674 1.4653802 3.2784574 -5.669532 -20.030111 7.9856377 0.819942 -4.0606246 5.290459 8.314668 7.634584 -6.922998 -6.162199 4.0770526 -5.054207 -9.075706 4.9179835 -1.6615992 7.6528277 8.726261 -4.3095365 -0.46902585 0.11500073 7.7425723 -0.056795448 1.2814373 -3.6322675 -7.0898848 11.356797 7.126257 -11.676654 -9.683382 6.7763886 0.07056105 -6.886012 -1.008239 7.0908756 2.6986268 -7.9694247 8.080809 1.8806131 6.958531 4.0305095 11.158139 -1.0840805 -5.7518587 -3.37775 -2.9801295 3.9443784 1.5218992 2.5145788 2.5149152 -2.0673003 -5.7464285 4.0184383 7.1004333 -0.06542306 -1.9151738 2.4401152 -5.350036 6.685843 0.8118284 -1.611754 5.5563235 0.85515857 -3.1675005 2.026224 -0.6434741 -1.5400507 3.0721853 5.795438 -3.0320177 -1.6181056 -2.2139935 -6.9028587 1.6422179 -17.40483 1.5954943 1.9575332 -0.36602363 -2.2935786 1.2423282 3.3830776 7.108436 -1.6449347 -8.146269 4.855356 -1.5675739 4.2197547 -2.253043 0.61522985 -3.4454494 -4.5377536 -2.5960584 -2.1035044 -2.9345386 1.2888737 -0.41849077 2.3752568 -2.358385 -6.1587634 2.822237 5.562983 3.052647 2.8883038 1.2107861 -1.437645 -2.8646288 6.881724 -5.0439487 -1.7141001 -3.954477 0.4437694 -7.6119957 -6.7862988 3.0493648 1.1519972 5.4062634 3.9389277 0.90753675 3.233399 -0.14850992 -1.182385 -5.024479 2.1757977 7.7783427 8.590183 2.4666255 3.6985617 5.137263 4.1499825 -5.013121 -13.757016 -1.1187377 -7.0781407 5.360857 9.562327 -1.5313151 -1.4239402 -0.3645688 10.524907 4.1170936 6.180847 6.0234838 9.496637 -4.5086994 -0.8695951 -12.430172 4.113549 2.5499732 1.2083459 7.7963424	Phylloquinone is a member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones. It has a role as a vitamin, a cofactor, a plant metabolite and a human metabolite.
5326150	-1.5302701 3.6902237 -2.7491548 -0.38847113 3.5682251 -3.941282 -5.4498863 1.1097099 -2.5531569 -0.1388978 3.6455307 -3.6855407 0.8290848 8.815076 3.8741078 -2.037119 2.222755 0.71170205 -6.556756 4.211749 -3.2142825 -1.7206467 0.056953415 -2.891735 0.3378538 0.38040775 -1.9177369 4.0117416 -0.89377594 -3.4488025 -3.0448458 -1.1934928 4.6129518 2.1408188 0.50903016 3.3169422 1.5193831 2.445041 0.46004856 -1.3271579 -0.3547006 1.3210282 0.8036107 -3.3024213 0.008532815 -0.6035642 6.322981 -4.3219333 0.18491863 -0.53850365 3.148741 -0.93380016 3.360636 2.6938546 -0.9148869 -0.31469756 -4.340877 -4.2228646 -4.311067 0.09517948 -0.46555796 1.83345 -1.2720492 0.6167707 -2.5049155 2.572512 -3.4092884 0.751814 -2.9569707 0.6823181 0.9932722 2.4439464 -0.8398297 -2.3314052 -1.8711889 -0.8746307 -3.4431665 3.661213 5.185681 6.570324 3.702392 -2.8082898 0.18154153 -0.52142394 -3.2098112 1.2409708 0.67944777 -0.76409346 3.8756802 -0.788226 -2.348622 -4.3396177 0.5740147 0.93581295 1.3673874 1.8270146 -1.6253784 0.65468585 -6.251021 0.4817422 -1.4667253 -3.4303517 -4.3655834 -1.3764938 2.8077981 0.84351504 2.3692343 -3.519088 0.7510696 2.3486004 -0.9477743 -3.2644355 -4.0373883 -2.5007384 6.265789 -2.5443025 4.8123326 0.3591019 0.3870303 5.943528 3.804944 -4.0515513 -4.9058113 -0.31264672 6.384685 -5.9516344 4.347108 2.578147 1.2412534 2.3812199 4.2338305 -1.2514089 -6.662243 1.8074102 7.5966167 4.303439 -1.8347532 -5.6891336 1.4595598 5.6563473 -2.506141 0.60891616 2.5958183 2.0989876 7.0448194 -3.960699 -1.2303247 0.83305347 -4.5737276 1.6463472 6.240079 -1.7511488 -10.4926815 0.37086654 -0.48689485 -0.8717578 3.2825665 -1.2360641 0.8423132 -6.704429 1.2828925 0.9091143 -3.0343444 -2.784734 4.392639 -3.5383976 7.3068852 2.237005 -0.99367446 -1.0591142 -1.1659842 -1.2161808 5.039342 -1.4897159 3.5143833 -2.0834062 2.354425 -2.2765217 -2.4916956 0.45071954 5.8025966 -0.6642607 -3.1065137 -3.795415 4.7560725 -2.793879 -7.972694 2.8369823 -1.7384547 -1.7655852 10.643841 -0.81284726 -1.1260448 -0.9687005 -4.047009 -1.1517545 3.7082472 -2.3612914 -1.5224267 -2.2811565 3.480124 -8.678537 2.802512 0.5096454 1.1075666 2.5137973 -0.2182398 -1.6700468 5.4862146 0.6337293 -2.7228973 7.528603 2.0174732 1.1739038 5.736575 1.5055158 -1.5752995 2.7188318 -2.2750065 -2.3077588 2.4516385 -7.6341596 -4.482461 -4.1692495 -3.5224392 -0.39804903 3.320551 -5.193235 4.1735764 -3.3254437 2.298728 4.651144 3.4469662 -1.346591 -2.2877982 -1.0183121 -0.66653264 0.2639296 -0.26682445 0.7866071 2.1850917 -6.699573 -3.4091804 0.5715371 -1.269987 -1.6299772 4.832764 1.2888697 -2.4841297 1.7796664 1.2104241 4.552841 3.8680787 -0.6069563 -2.6510782 -0.055465877 2.7865856 -2.6082294 0.65820795 -6.090015 -0.19953945 -1.419442 -6.397933 3.032971 -5.7363176 0.25215238 -1.6382482 1.752248 0.44751233 1.8357424 2.4128697 -1.1019015 1.893383 7.9210105 6.3529735 -3.0316882 3.9038815 5.519365 -0.52240294 -1.4829665 -4.356096 -5.7299976 -3.855863 4.6631856 1.312784 -1.9870474 3.1986797 -0.9728769 2.7194269 -0.9194265 1.1071867 2.7866638 4.800642 -2.9552522 3.8734984 -1.2069997 -0.16304514 2.6591086 2.778947 1.59401	Nostocarboline is a member of the class of beta-carbolines that is 9H-beta-carbolin-2-ium substituted by a chloro group at position 6 and a methyl group at position 2. It is isolated from a fresh water cyanobacterium Nostoc 78-12A and acts as an inhibitor of butyrylcholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antimalarial. It is a member of beta-carbolines, an organochlorine compound, an organic cation and an alkaloid.
978	-1.0143886 3.1482134 -2.2354023 -1.1553111 1.0128244 -4.865737 -3.162447 2.4197843 -1.5445542 1.6617621 1.5971309 -3.4793065 0.3215723 1.9456581 1.6584508 -0.95631534 1.3023459 0.13950276 -4.6877832 2.2566457 -2.0602 -1.9244626 -0.28951013 -3.4170036 0.9244768 -0.49289614 -0.97231156 2.6645174 -1.4739282 -3.149716 -0.60684 -0.7527676 2.0817118 2.686069 0.2221537 3.0634031 0.94487023 1.3033878 0.69874924 0.65729535 -1.6729189 2.6164143 1.126177 -1.8096775 -1.8770791 -0.7995411 3.1691127 -1.0845389 -1.4465714 1.7650532 3.2726185 0.18601675 1.2340169 1.4318923 -0.7020908 -0.7579092 -1.9574062 -3.2714014 -1.5631943 -0.8511671 0.5211706 -0.8294131 0.24902533 0.22084814 -2.1658027 1.6701925 0.20008937 0.7209021 -1.0846587 1.9512408 1.258987 1.0838387 -1.4845116 0.0736655 -1.2761134 -1.0325413 -2.6460612 1.907453 3.0485806 3.4801905 0.9882174 -2.8474102 0.2662598 0.25138047 -0.59931505 -1.1342387 -0.19876164 0.07544699 2.3661408 -0.57648706 -0.89281696 -2.8253942 -0.13058719 1.4490654 0.5226057 0.08436844 0.8876768 -1.6232686 -3.9811094 -0.7034543 -1.45585 -1.4328833 -2.4973838 -0.91841125 1.7985867 0.2152706 0.17954215 -1.9791145 0.83167183 0.583242 -1.5131079 -1.7943896 -2.0133307 -1.4343926 3.7149675 -1.2919023 3.2579331 1.2591751 0.47576594 2.908595 0.37820816 -1.3678102 -2.6621017 -0.9035645 2.9936237 -1.3145422 2.8688927 2.9328775 -0.29873616 1.0404677 2.645385 1.8720593 -3.5444186 1.3666652 2.6561377 1.1732718 -1.5317885 -1.5592589 1.9242171 2.3407755 -0.15679367 -0.48877603 0.06429273 1.1968294 4.980587 -3.0869286 -1.1880012 1.9500784 -3.3906293 1.40014 4.339797 -2.7444637 -4.548345 0.44875953 -0.6506059 0.5587324 2.882754 0.07129802 1.0251042 -3.3451653 -0.4806711 -1.5161529 -1.2663506 -1.2099379 2.757286 -2.4479086 5.6822214 2.0730054 -2.1610076 -1.7985632 0.33831492 -1.1853102 3.5479693 -0.16424036 1.6530486 -0.91966546 3.046591 0.41316617 -1.6511178 -0.24074069 3.5550816 -1.230723 -2.89361 -1.4026504 2.1819797 0.95249784 -3.2690308 0.15749589 0.2366843 0.15297398 4.5898633 -1.2639983 0.1534993 -0.29245117 -3.5779092 -0.6130441 2.0866919 -0.10598937 -0.18751451 -1.4799848 -1.4184039 -4.596195 0.31337434 1.8827032 0.48477086 0.8724561 1.924563 -1.6323798 4.142176 1.9516014 -0.998897 4.1691494 0.9908227 0.90549845 2.9758883 0.9280259 -1.5091465 1.5071914 0.7154945 -2.2766826 0.879799 -3.8592649 -4.6104546 -0.25297025 -3.6492805 0.31813386 1.6634846 -0.4627165 0.5888008 -1.3073246 1.2350376 5.255532 -0.37855524 -1.0473205 -1.2549949 0.7623579 -0.474206 -0.13839819 0.6326015 -0.8893813 0.33544528 -1.7479565 -1.4096608 1.3056382 -1.5360465 -2.9928184 2.2572052 0.07874624 -1.8147357 1.2559203 2.0889168 2.742639 1.2992852 0.19322178 -1.8088689 0.8576702 1.8798438 -2.1857502 0.50045216 -3.355356 -0.84448886 -1.356562 -2.5443058 1.6964755 -2.5448573 -1.201252 0.04096462 1.0522686 0.1755751 1.6921661 0.32898372 0.73839605 1.0419736 3.4752274 4.4808617 -2.2060165 1.4756289 1.8856152 -0.32763967 0.40023026 -2.5656102 -2.917891 -0.10785959 2.8678577 0.9046372 -2.449332 2.1645885 -0.04923193 1.0460186 -0.9875406 2.0061316 -0.26496768 2.830771 -1.4575336 0.2523049 -2.629712 1.3534242 -0.089009546 0.9279164 2.3756342	4-aminobenzoic acid is an aminobenzoic acid in which the amino group is para to the carboxy group. It has a role as an Escherichia coli metabolite, a plant metabolite and an allergen. It derives from a benzoic acid. It is a conjugate acid of a 4-aminobenzoate.
28061	1.7265147 6.9618998 -0.54119134 -3.214671 0.32010078 -3.3416321 -6.772235 3.1292922 -1.0297704 1.628019 6.9734883 -5.564574 -0.64730966 4.5604143 0.655823 -1.1253543 -0.88137627 0.6920005 -7.367308 3.1973774 -5.20027 -3.1761599 -2.4760063 -3.464237 -4.192378 0.2734142 -0.8063654 3.9130926 -1.8296422 -3.9845521 -0.5728004 -2.0106983 0.7253008 2.8309276 1.5316192 4.4354367 1.5408554 3.3005848 -0.50163525 1.3527237 -3.118961 -2.4949415 -0.03057769 -0.7365664 -2.0107954 2.2022915 4.159908 -2.408663 -1.0174415 0.34388548 4.6847644 -0.62780625 2.430613 2.8201187 1.5407153 -1.1063172 1.8293401 -1.361003 -3.9107265 -1.3263928 0.38638794 -2.9181726 2.1447558 2.0492792 0.6774389 0.6674887 1.9219002 1.0062237 -0.3982834 0.9729165 1.2912574 -0.112190194 -0.6810197 -0.10370061 -2.6799443 -0.5706359 -0.19007796 2.9108307 6.315403 2.6482666 -1.1717342 -3.0399613 1.5150067 1.9016478 0.2464941 -2.6923404 2.2833576 2.814181 5.676983 -0.5576863 -1.7653083 -0.78364366 0.569374 -0.37708133 -1.9287211 3.6394622 0.6697584 -0.50247264 -1.3770351 1.6592468 0.75318605 -0.3507337 -3.2207544 -1.9993021 -0.9012729 -1.1235101 0.1931681 0.060539007 0.88885355 2.4408376 -3.4347918 -2.6092296 -2.2009094 -1.2426897 2.5617626 -1.1148849 -2.7978318 1.5513947 1.6572639 3.0404973 3.5857587 -0.99727315 -5.7923155 -2.6763935 2.8808932 -3.0133874 5.4045577 3.8894541 0.10051936 1.2359986 1.9135784 -2.5358896 -5.384192 3.2368562 3.4796913 1.4607356 1.9140812 -2.804402 6.039293 1.8501818 0.89649975 -1.028532 -0.97910094 2.620195 5.602451 -5.3298044 -0.9229121 6.601406 -2.6870747 -0.34234777 2.7435598 -0.9156223 -4.7997193 -1.4101576 0.76615965 0.052094698 3.7762468 2.8871448 0.73772687 -0.5508529 -2.2016647 0.54987466 -5.609285 -2.2708158 1.6851507 -4.0865693 6.7667513 2.606702 -2.636977 -0.547928 0.84348243 0.47816545 4.0998783 -3.70751 2.2871497 -1.3847814 5.833147 2.0643551 -1.9005542 -1.0247785 1.5429654 0.41386887 -3.1119053 -1.2520859 1.9913728 0.9922762 -3.6160207 4.049573 0.28755432 0.59928334 5.1933618 3.8505008 -1.7087897 -2.0770144 -3.8895898 -0.69116044 -0.81590784 -2.234159 -0.61967295 -0.8350584 -0.37155122 -2.916891 1.2390152 1.944079 0.5601073 0.56952786 0.9184294 -1.9720905 3.4826055 3.243392 -0.15365401 3.4718564 1.7889785 3.7561097 0.92202675 -0.80156505 -0.5043839 1.0553609 -1.0480207 -0.8061739 0.9418686 -4.512099 -2.7479787 -1.3451557 -4.418054 -1.4570731 5.3738184 -4.933605 0.6608952 -3.0726647 -0.50767124 4.750638 1.4791809 -0.91216874 2.8984172 0.2572512 0.17120337 2.004613 0.7657192 1.0212648 1.983636 -3.7518718 -2.6936402 0.24070558 3.2422397 -0.64637417 3.8750796 1.6211432 -3.7149262 1.728491 2.1595967 3.9039307 5.183933 -1.2613018 -4.474407 -2.747622 2.8856988 -2.867841 -0.3995231 -4.0026593 3.0076292 -1.3574836 -0.118519746 1.6935862 -1.4542247 -0.36542213 -0.40555415 -0.14570099 2.2736163 1.6542056 1.381633 0.16861892 1.6761764 3.3144968 8.521865 -1.9943099 3.063488 -0.6667196 -0.12086192 -0.5481188 -3.2811298 -2.2080185 -1.9996319 1.9134767 4.757388 -0.8746651 -0.1822782 -0.5484527 0.4891463 -0.5136543 4.0455685 2.947749 3.3851223 -5.7114954 3.5262237 -1.9709724 -0.378124 2.5518372 1.0860423 0.7736674	Ornidazole is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 3-chloro-2-hydroxypropyl and methyl groups, respectively. It is used in the treatment of susceptible protozoal infections and for the treatment of anaerobic bacterial infections. It has a role as an antiprotozoal drug, an antiinfective agent, an antibacterial drug, an antitrichomonal drug and an epitope. It is a member of imidazoles, a C-nitro compound, a secondary alcohol and an organochlorine compound.
17748672	-16.899632 27.137337 -10.240495 -2.8394156 4.136675 -55.025127 -12.733514 3.8191166 7.721209 6.7401004 12.244121 -38.17488 -12.94234 30.837433 17.811897 0.82211775 15.616883 -3.3909528 -69.05939 28.707666 -27.424543 -42.624977 -14.37012 -32.942017 -10.051647 17.84421 -1.8656902 35.276802 -6.6657124 -20.036264 0.1813686 -16.352468 27.57528 37.65911 27.5782 16.990747 -13.744155 17.723936 -1.214092 -2.6130002 -21.803917 8.028384 -5.0049343 -18.96842 -7.52495 -15.094224 19.718132 5.4226546 3.604061 49.398647 24.58275 -8.296009 31.874268 17.993914 22.638374 4.81646 -26.461397 2.9446056 -17.292881 -9.991636 -2.3181255 -10.915025 -2.9381547 20.897804 -12.170889 -5.749192 19.082912 24.16762 -7.5655775 -2.9732764 10.091414 17.895079 -19.784204 -1.9035226 -0.89515495 -29.007607 -49.226517 50.885975 34.735867 28.414919 -2.2872767 -30.617254 -3.7028131 15.0205555 10.620641 -8.692083 14.420775 -5.0978317 50.149986 -20.530281 -5.0734267 -21.193827 -2.2673187 9.951809 -7.474968 10.462647 15.314386 8.396725 -18.32978 -6.1525116 15.301699 -26.384653 -52.274517 -6.7495584 40.88497 9.543532 -3.912574 -11.317263 9.58727 24.457336 -26.80933 -7.1742473 -12.197567 -10.507691 49.56572 -28.062567 6.0337 4.2891536 24.979607 40.11058 30.699335 -1.3001261 -43.51901 -13.9186535 45.477264 -58.826912 55.54028 32.229626 -25.930874 28.019604 18.271555 -3.590366 -48.569572 33.077736 71.71405 25.766607 11.087834 -15.975347 40.46864 43.027313 -18.078428 -10.87543 3.4982953 28.411047 68.56841 -34.58144 -20.98809 36.056004 -45.73791 5.5545807 38.099064 -5.2353177 -70.28463 10.157981 -8.343986 7.978199 61.628834 14.80994 27.777721 -38.423798 -36.431076 4.986752 -36.278656 -15.564886 32.20893 -16.803871 80.05508 33.725178 -32.75459 -23.746075 -0.4786457 26.036507 38.38768 -17.424122 1.546948 -13.184415 35.399456 31.0436 -19.559505 9.086292 -5.713602 0.13888969 -45.33333 -20.515657 23.466217 -14.866448 -15.182492 1.5604844 14.991936 2.4504454 34.446278 13.201802 7.5317507 9.7161455 -25.175404 8.570855 20.830423 -3.5042517 -3.397501 -2.2258644 6.881844 -39.6434 23.582216 36.933037 11.13612 -0.8049083 -7.835535 -13.288426 13.143307 15.605153 1.5132344 20.3128 1.2451507 -14.677539 16.513409 18.72279 -5.300163 6.827951 -0.5617394 -18.983456 16.942644 -39.326267 -25.472021 5.7882814 -39.363182 -25.996742 2.494771 -16.509594 6.609101 -4.8693104 13.35573 34.53501 17.763628 -5.445029 -12.257098 -0.7558494 16.158287 3.3197367 -17.237555 -14.269259 -2.0071216 -30.238234 -19.931023 3.915449 9.511717 -9.991619 16.695957 -10.475536 -14.394534 1.2232537 26.223768 33.38721 -5.9759827 15.923949 -9.193633 14.344786 22.554678 -40.14227 -10.800316 -19.317131 -12.980658 -30.356155 -20.362854 8.518768 -27.822771 -7.5216613 8.95466 10.393397 23.4463 12.337738 10.099471 -16.609968 1.5633959 37.79725 52.893787 4.8507767 12.332497 9.363446 11.396209 -1.5264586 -44.08104 -28.727404 -13.666112 27.482664 39.81815 -32.109447 -5.418868 -3.6158044 50.563255 8.0112505 10.196512 -13.075341 53.445293 -14.259148 18.296686 -39.40498 16.226593 -12.132042 14.858237 21.706001	Teicoplanin A2-4 is a teicoplanin A2 that has 8-methyldecanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.
134825942	2.0219626 12.8060665 -2.4418955 -19.265635 -0.7936111 -23.672146 -6.2462296 8.510707 -9.946215 3.1210625 8.443435 -18.566456 -0.7890659 -2.5722811 -4.927814 -8.221631 3.5480356 0.37487566 -15.320943 10.415159 -18.158588 -10.237612 -10.240429 -17.860844 -7.1671357 4.437905 9.886906 15.274683 -10.379048 -13.948235 0.84841543 -7.1402555 1.7481561 15.990432 8.951994 8.126552 -2.0444748 7.7483883 0.2510404 18.292837 -7.52454 -0.6753118 0.5495815 -1.081607 -21.98033 -3.6656585 2.6832914 4.758726 -5.5866537 14.475733 13.010887 5.8754716 1.4795827 10.419711 8.335552 -0.40759245 8.163778 1.4062444 -4.5293694 -5.097966 -0.6245333 -8.381295 12.774834 9.462871 -13.3849325 9.517912 10.166062 8.540668 0.9825995 3.086919 1.8513813 14.447935 -16.055824 -0.50172424 -7.0117555 -5.8198853 -12.727656 4.662044 8.5294895 18.607136 -18.106606 -14.03791 -7.344583 17.08216 13.420722 -11.746598 2.5221822 7.909936 20.041105 -3.950428 -1.4268698 -1.0595257 -6.1845455 11.62876 -5.3291636 5.7784076 -0.8464512 -3.018937 -12.747713 5.4051623 4.442958 -1.5358106 -15.828022 -10.40899 5.9422874 -5.6177993 -9.315754 -4.7649126 -3.6266115 18.584272 -15.644275 -10.356091 -11.742739 5.4796495 9.365015 -10.097091 6.4812856 10.418724 8.168484 16.362663 6.90775 -0.6392196 -13.821373 -2.614848 14.244415 -20.847782 26.593285 25.009462 -0.7807625 9.880009 25.055548 1.3395886 -19.819199 18.278818 18.73487 -3.2258344 -2.0985966 -1.1546966 27.51325 3.891692 -4.0255847 -8.991158 5.549491 17.422451 21.094353 -23.023571 -6.8953366 15.902801 -17.605284 0.6368575 7.471164 -2.5118825 -13.7718935 4.965653 -3.9931343 -2.2765918 18.06974 9.131999 16.84752 -10.7720375 -23.84885 0.484789 -14.921557 -15.884816 3.573719 -18.205227 31.065384 10.220823 -11.805597 -3.2493484 -8.815595 11.02055 9.124038 1.8087418 -0.7636134 -10.537788 22.23274 23.254192 -25.89234 -23.137486 16.140003 -2.746253 -14.007703 7.108396 15.628313 4.854696 -7.0236416 4.698251 7.804458 15.696076 23.49175 15.6039 7.7110114 -11.873958 -11.618345 3.042784 9.984099 7.191354 4.022605 -2.3238525 -7.7526565 -14.465643 6.3649197 15.087735 -0.34627348 -2.7117784 12.858365 7.9786596 10.473853 14.0420065 4.991284 2.0502896 2.5968654 -4.6715484 10.052327 8.569795 -16.129522 -5.48635 4.762926 1.1879605 6.581832 -0.3290543 -13.486481 2.94098 -21.96073 -0.7265239 -3.3224964 2.951478 -16.285786 10.125666 -0.6630058 3.9947398 -14.769289 -6.3285146 6.839517 9.256944 11.469508 0.9757152 -0.8845419 1.0717489 6.4232635 -2.3640456 -6.4013786 -1.4166296 2.5620363 -11.393277 1.9276565 0.8049637 -11.901644 5.9337726 21.204977 10.260332 -1.488111 9.207549 -8.967843 4.19499 19.65209 -11.135242 4.7356915 -6.9136643 1.1016018 -13.778892 -7.8143406 1.8469391 -1.7085767 -0.45181537 5.1703296 7.798759 16.821266 -4.274087 -5.390447 0.3907385 5.166698 14.816544 19.60822 -6.700997 -2.7770483 0.97639734 -9.480487 -5.821756 -18.464003 -3.660199 -3.5732539 6.7950974 15.392929 -5.5247426 0.1480186 1.469844 11.42867 -4.1932945 21.669256 -4.4063644 16.87895 -8.512997 -4.518029 -18.911358 5.763044 -3.4135716 9.652461 10.082827	Neurotensin (1-7) is a 7 amino acid peptide fragment of neurotensin. It has a role as a human metabolite. It is a conjugate acid of a neurotensin (1-7)(1-).
5565	-1.0074761 2.6196003 0.044690326 -1.3712974 5.864054 -1.3325769 -2.5411925 3.7556925 -2.1824803 2.9249504 1.20911 -2.509221 -0.12543729 -1.9289746 -1.2386099 -1.236502 -0.022478014 -0.97677493 -5.3173776 1.2778919 -3.4951913 -3.0590703 -4.4015985 -5.6587343 -0.057868034 4.4709015 1.5588228 2.4389944 -1.9533305 -3.337944 -0.15259722 -1.893346 -0.031057548 3.0536416 0.64435315 1.8421149 -2.0866206 5.155021 -1.1812489 3.3577523 -2.104463 -3.2656627 -1.1150188 0.4582805 -4.8135004 0.25521177 -0.06715524 1.3427085 -1.0306088 3.7233217 -0.7524886 1.3345406 0.9699403 1.8274282 0.46265918 -2.481355 4.343299 0.74195886 -0.086197495 -4.0409317 -0.5066958 0.95262456 5.4404907 1.3282243 0.35210624 -1.3253309 1.6541224 1.3946351 -1.6686839 1.0862554 0.8485828 1.5678158 -2.6790433 1.1530226 -0.27760634 -0.5677392 -0.737047 1.4779494 2.4885573 2.4586477 -3.980205 -2.1102724 -2.6153183 3.3601048 0.7291887 -0.522305 -0.05898159 1.3029727 5.8032055 -1.5730637 -1.3182358 2.014075 -0.50121504 1.9723334 -1.3281043 -0.7199083 -0.4606042 -1.491839 1.1645021 4.3489 0.8015504 2.9611006 -1.4305754 0.3944567 -0.13905127 -0.13487896 1.5569484 0.23731548 1.7812513 4.298424 -3.926176 -1.0245256 -3.3759606 -0.6202639 2.9625096 -2.2814884 -0.014670119 -0.1172152 -1.1477234 4.4468737 2.6335137 0.90766394 -4.248007 0.35016775 -0.29548866 -3.7790282 2.7052312 1.3956965 0.50638956 4.8313026 5.0821857 -2.3037784 -0.16853848 3.2505527 2.577339 -1.4050951 -1.7564803 0.27388227 6.3430486 2.7965457 -0.69913334 -0.8120142 1.6605828 3.7945545 2.7706087 -4.9434557 -3.4690275 6.435517 -6.4616513 1.8378261 3.0685756 1.3456506 1.248444 2.1900423 -3.1608877 0.8851201 6.4471498 2.9007583 4.1252623 -2.0327785 -3.009923 -1.498472 -4.1916 -3.15987 4.7887664 -1.9514773 2.9021926 2.0000682 -2.0294952 0.3631006 -0.51669943 0.77376205 0.46048963 -1.6476744 0.769579 -1.740614 5.2000113 3.3114786 -7.2280564 -6.578952 2.8928034 -1.2190111 -1.2787585 -0.74619573 4.8907657 3.5934293 1.966391 -1.4905293 1.8748306 1.5519994 3.6738892 3.7009308 -1.5725801 0.11635755 -3.109312 2.047325 -0.28672013 2.5469685 1.971199 -1.5723743 -2.5347881 -4.0345855 2.5396569 3.231879 -0.43595272 -1.4183156 -0.5490589 1.7296331 -0.38286942 1.1032807 -1.1895785 1.3588259 1.2238156 -3.1794639 0.89425945 1.4835397 -3.1358173 -1.6008899 0.03534779 0.40287447 0.8737674 2.120313 -1.3413122 3.116009 -4.662173 -1.4766828 -2.6405964 0.8783622 -0.103960425 0.68792665 -3.1666727 0.5631053 -3.530503 -1.6090381 0.9266999 2.4786482 3.721102 0.7612698 1.6142317 0.837191 1.0474886 1.624963 1.4172852 1.1463459 3.0801158 -1.0871134 2.331769 -1.5500656 -0.17626482 2.4422576 5.027744 0.3818017 0.6569155 1.1176398 -2.230686 -2.3842077 2.533987 -5.2416615 -0.119731426 -1.8841727 2.7382867 -3.2202768 -1.3073912 -1.463827 3.2905517 -0.24942642 4.4044437 1.7210665 4.0636196 -1.3120726 -1.7326397 2.2466593 3.0568917 -0.066652745 3.6463733 0.4250252 -1.1690546 -2.55342 0.49087778 0.8415887 -0.82468796 -3.5177608 -1.4706771 -1.62313 6.048432 -1.5736033 1.083876 1.7359293 1.7754838 -1.724533 4.8912272 -0.80982137 1.9582583 0.40977466 1.2759459 -4.4147644 1.2340598 1.0914664 1.0584176 2.1903038	2,2,2-tetramine is a polyazaalkane that is decane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by nitrogens. It is a tetramine and a polyazaalkane.
56601653	6.9691696 13.189295 4.775582 -4.4236503 -6.549417 -25.056038 -3.9038877 -3.229136 19.732412 15.227844 10.603364 -15.49356 -16.496899 26.68007 11.405507 -1.3631614 25.559399 -13.297109 -37.51644 19.528124 -9.915214 -32.53867 -23.674397 -2.8562958 -22.837936 7.519697 0.43041947 25.605513 2.409362 -14.940539 7.5100923 1.4006593 0.26629218 17.441452 35.256317 -2.8253672 -7.86109 18.071964 -6.944085 -1.80312 -23.36152 10.43935 19.049503 -3.027621 -5.92882 -1.265955 0.07944958 7.0820384 -5.1277766 28.760527 15.553669 -14.621809 16.636454 0.5277998 18.591955 14.342509 -5.336928 23.393526 -7.0189705 -3.0854964 15.545475 -19.297045 -4.9189034 26.363628 -12.21117 -8.772083 6.9800086 9.769036 0.36159623 -15.761432 -9.693968 5.3258934 -19.887218 3.0537374 8.757319 -12.582182 -17.672499 28.675026 4.077067 8.526357 -12.8481045 -9.923324 -6.690458 13.327908 8.326981 -8.320791 14.492979 -5.2969933 22.788668 -8.591696 6.0833516 -3.819607 -6.8582845 4.1385264 -2.3409932 1.7624639 8.877141 9.554818 -8.883778 -9.200513 12.526684 -15.577145 -22.046011 2.6883342 19.063091 14.850524 -9.08401 -11.530925 -2.7320974 16.994835 -19.293615 16.427658 11.208726 -4.5603495 28.405684 -18.232916 -5.8946266 1.6999531 20.060524 20.483608 16.240305 10.18989 -18.975374 -6.2193527 19.763449 -38.84425 27.740747 12.476225 -19.55394 18.594969 -0.4966554 5.163286 -25.2885 19.227983 36.56088 12.953721 12.325677 -0.790699 28.823215 25.606876 -18.439613 1.7017275 7.5289655 8.728426 26.51794 -17.157387 -19.856207 24.03915 -18.99824 2.5961185 2.9069467 2.0388722 -17.822044 7.191896 7.396562 6.835804 25.993084 18.587751 32.18311 -10.76063 -25.415682 3.1592832 -16.022207 -3.7319 -10.715112 -0.21198872 45.16061 10.429494 -20.075804 -6.453779 13.802612 20.801033 8.469287 -2.5907025 -7.625046 -2.0820873 9.74766 21.00866 -6.089191 2.144598 -20.711767 8.696084 -21.271732 -1.1334224 8.809141 -4.0305595 -2.4252949 -7.7884326 6.325461 -0.27657467 16.78019 11.9026785 6.831705 -0.24030977 8.3123665 9.967013 10.971265 -1.5037954 4.7096224 7.1441784 7.0058804 4.1952076 13.270671 27.139336 12.224875 4.8503323 5.7564497 -0.357379 3.8416586 17.753271 3.5670362 -4.524536 -20.901491 -14.945269 -2.7871246 10.86539 -0.10445243 -1.7922288 6.487595 -4.1206417 5.105242 -11.2618885 -6.77588 10.019128 -2.6061773 -25.302095 -14.853041 7.3711653 9.56723 13.740848 -0.29233688 4.2328663 9.441731 -2.7611372 -0.40422946 5.1668363 17.812096 -0.24826218 -19.540337 -21.223026 -11.749626 -1.9944425 -8.6346855 2.4979937 1.8608849 0.57252455 -0.26269495 1.1928799 -8.114504 -10.717448 3.8006816 5.2195587 -12.058044 6.655288 9.863593 22.19711 5.5824633 -23.242388 -3.920433 4.569424 -21.380964 -3.6731644 -4.364371 -0.6376879 -2.0232658 -13.422487 12.509227 4.3598533 16.868763 -6.2993283 3.4834592 -0.6975787 -5.029518 14.854064 27.113184 16.052761 -3.7320728 -4.422956 3.9487863 -0.47234872 -11.502536 -9.344146 0.92580175 0.75875896 9.33523 -17.823889 -23.608353 -5.3000307 25.761292 10.276681 11.239414 -8.918226 38.897293 5.89218 -1.5270846 -33.508263 -0.45274258 -9.932238 12.49212 13.0933	Clethroidoside A is a triterpenoid saponin that is primulagenin A attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a diol and a trisaccharide derivative. It derives from a primulagenin A. It derives from a hydride of an oleanane.
11488186	-4.5622683 2.3973715 -4.1568 -3.480638 0.43267247 -4.0805616 -6.2726307 5.2838025 -0.10595043 1.6943257 5.1512876 -9.86051 0.5691016 16.24559 4.6478763 -2.532161 4.554131 0.14782406 -13.142825 4.2377763 -6.6840215 -1.727543 -2.245699 -6.7528753 -2.949415 -1.478236 -2.712595 8.908689 -1.7729492 -2.8521214 1.4956884 -0.49924734 5.1593294 5.699653 2.5830033 4.7903867 1.7939163 1.5965352 1.9558372 -4.4088254 1.599785 0.6008356 -4.4235654 -6.7773886 -1.602935 -3.548067 9.079445 -4.3786354 3.3634698 5.607935 5.487385 -2.8816495 5.182596 8.491528 0.032663755 -0.99681383 -3.8285418 -4.682253 -5.9995646 -2.1905615 -2.3419697 0.0038169026 -0.22601838 1.8262539 -1.1879566 -1.451997 0.2059134 0.43324068 -1.4666972 6.0962386 1.5302787 -1.2427157 -5.2700977 0.30437213 -3.9154634 -0.44981304 -5.107152 7.2370715 11.11759 6.8202844 0.08581905 -4.9978824 0.75143963 1.6354688 -1.2831101 -0.7071698 1.1865267 -0.38599372 9.385859 -5.0209427 -3.933935 -5.7637005 1.8342727 -2.34153 0.99897265 4.5525227 0.39980522 -0.42189837 -0.70703644 2.3168573 -0.55262333 -6.0179005 -8.696617 -3.0880184 2.7929502 1.5919098 3.3809135 -3.0181813 0.30193526 5.1805415 -5.416371 -3.479839 -7.3851933 -4.496069 8.531301 -4.121703 3.8355403 1.1137935 5.7585535 7.4461446 5.9336452 -2.9000866 -8.038967 -1.445046 9.244077 -7.850076 11.238005 4.6053476 -2.7631705 6.636594 5.7019434 -1.6599811 -12.468306 3.5337691 11.961637 4.0316076 0.56004524 -3.7456515 7.144859 8.569358 -5.673607 -2.7420557 -2.5123587 5.7832656 8.6572075 -5.7530656 -3.8491008 5.5587125 -10.218215 1.2545248 7.9771156 -3.5867884 -17.733234 1.5247946 -2.7037952 -1.624102 6.668632 1.7589818 1.3026215 -6.5462537 -1.4938612 -1.2396309 -9.482647 -3.4760206 6.564609 -5.8235016 9.829679 5.368761 -1.1102215 -2.473362 1.6519465 -1.4197315 10.353057 -4.352952 4.7283554 -4.7587523 3.7811384 1.3382736 -3.6888843 2.3359187 6.030266 -1.3736527 -0.91020876 -4.0071435 7.4750233 -4.358386 -5.8210535 5.5782294 -0.28832906 0.01226547 9.4970875 -2.780683 -1.406111 -1.1279577 -4.171002 -0.8660348 -1.6057899 -4.8303924 -0.30817646 -1.5641526 4.2555623 -8.765217 4.4907527 2.4753797 -0.83681756 2.6942508 -1.5555254 -3.1577327 6.46891 2.6761959 -5.0126743 9.299119 4.0793567 6.268721 5.6764026 3.8287795 -0.11351063 5.1224313 -2.8904529 -0.9705582 4.4126368 -16.146118 -6.42604 -0.38933647 -8.4966345 -0.8956891 8.845146 -8.556778 3.8652973 -6.6836414 0.5106659 7.457906 2.380669 -3.0517943 -0.6487045 0.23025179 -0.0038743392 0.19550094 3.6872687 1.9614209 3.300118 -9.382219 -3.9483075 -0.768564 1.7292509 -0.31128988 6.080821 1.2526296 -3.323882 2.0476277 3.2551606 5.9723473 9.449797 0.66098523 -6.1240544 0.60409105 3.527724 -8.967634 3.172323 -7.214882 0.06430586 -2.9559324 -7.4380636 3.8057818 -9.173828 1.8913664 -3.1180456 2.9928873 2.3050983 5.6074486 4.6573 -4.041814 3.447822 12.377369 14.333011 -6.030911 6.046188 4.7243757 -1.1317923 -2.3265011 -9.290813 -8.573937 -8.774772 6.2673693 6.2255425 -4.901688 3.4925542 -2.2627945 4.481935 -2.968511 2.023821 0.2693005 9.957332 -7.3869934 2.2209325 -5.6258135 0.95624787 4.039732 0.99799836 2.2053428	Ceratamine A is an organic heterobicyclic compound, which is imidazo[4,5-d]azepin-5(6H)-one substituted by a 3,5-dibromo-4-methoxybenzyl group at position 4, a methyl group at position 6 and a methylamino group at position 2. It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. It has a role as a metabolite and an antimitotic. It is an organobromine compound, an alkaloid, an organic heterobicyclic compound, an aromatic ether, a cyclic ketone, a tertiary amine and a secondary amino compound.
70678907	-6.0230017 10.593969 5.761331 -1.5198311 0.70991814 -32.296192 4.2682323 -1.3495274 19.391188 7.7220545 -0.45083854 -7.7613816 -15.839307 9.944038 8.486577 -4.1052127 9.211826 -15.287012 -38.717327 18.233955 -9.81296 -25.989073 -18.499483 -7.914892 -13.959144 3.4648795 4.6438217 10.359728 2.7841592 -10.609234 4.510635 -3.5580347 4.668049 14.641847 27.474257 0.6210009 -8.822553 16.850424 4.043107 0.5686815 -17.361914 7.350789 -3.1229038 1.3963244 -5.169502 -0.6942174 -1.698201 11.812428 -1.6035961 34.884605 12.061221 -5.3203063 17.183975 2.738169 25.883718 0.31036466 -6.5973506 17.081661 -6.1507087 -3.6550348 7.859721 -11.682399 2.5574353 8.901077 -11.001547 0.71002054 8.259357 6.9633503 -1.0275342 -12.233237 1.2967672 7.407766 -19.11802 6.777601 -0.54885924 -11.420344 -29.15192 17.688818 -0.37246913 4.334979 -17.382576 -11.817866 -9.5167465 5.496344 9.866925 -4.727586 14.431238 3.7806087 13.587191 -5.1680713 -2.8918417 0.31351617 -0.69203687 7.0831623 -3.8764687 -7.2509303 14.30137 4.7713943 0.6449735 -6.472157 16.530708 -2.1351933 -22.674871 -1.0194781 15.194635 6.4576235 -3.4010901 1.6523905 2.3628333 9.212846 -13.154896 10.126767 5.4753323 -2.9412577 23.746162 -16.20767 -6.19084 9.698856 16.575417 13.414989 14.6725 5.796834 -17.65076 -6.2818155 11.796978 -31.868551 27.937141 13.440579 -20.718346 13.76219 0.17487969 7.8510723 -22.193205 28.63847 34.424896 6.904292 7.551548 -6.1016574 27.13674 23.060116 -13.254957 -0.9252702 5.473455 7.7167344 35.67393 -13.153728 -12.598875 27.088581 -21.328108 2.9373693 13.391787 6.9797173 -16.26818 7.5437922 0.57883346 7.859788 30.469387 16.186325 32.939537 -7.826855 -30.956005 1.7548113 -14.948555 -1.0499338 9.60804 -4.4512696 45.138786 13.646886 -19.521643 -0.24942017 13.483194 19.235586 13.407089 -2.566129 -5.608082 0.08465077 22.017982 22.176474 -5.6586456 -4.1554537 -17.491993 3.5079541 -16.28207 0.8006655 1.2989043 -6.224352 3.6225839 -12.482874 6.1641955 -1.0851755 11.301321 8.761428 4.7674513 10.804946 1.9006374 11.216529 3.399545 1.757771 3.9631364 4.062237 1.0560043 -2.8879354 8.957478 22.705235 8.028285 -1.3431864 -2.9751794 1.4154246 -0.5230521 12.652037 3.273275 -4.583171 -11.855868 -6.3160033 -8.355996 14.197684 -3.607943 0.23081103 7.5503783 -9.155764 -3.3671904 -0.33550915 -1.9335115 15.859145 -7.195406 -15.313681 -15.742587 5.9931297 6.7164636 8.836468 -0.40793794 4.1652765 3.590488 2.0400972 -3.8655038 2.5901573 16.549137 -1.7678773 -23.170568 -10.475191 -4.8766336 -1.1255147 -1.0090847 -4.799631 13.512464 3.9473724 3.349215 -11.414944 -4.779995 -4.1171713 6.31933 5.6504436 -10.533482 10.143948 9.918208 13.342954 0.73518395 -23.52184 -9.837336 6.6646748 -11.553836 -10.444506 3.3868763 -2.6359632 3.107813 -5.990409 11.247253 9.9935665 17.64545 -3.9779022 1.9338729 -0.12403951 2.6685042 2.238505 24.508005 21.990664 -3.4373496 -10.812768 12.180885 11.264118 -0.90745056 -3.9556384 4.8392415 1.4942269 16.045052 -14.909542 -9.598495 -6.1670837 20.263891 5.645746 9.326724 -10.812874 28.55366 -3.505579 6.464689 -25.811064 -4.521363 -6.1362495 13.748043 6.3688135	Alpha-D-GalpNAc-(1->4)-[alpha-D-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino tetrasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the middle galactosyl residue of an N-acetyl-alpha-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It has a role as an epitope. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino tetrasaccharide.
72362	-1.260578 4.875892 -1.3628297 -9.155626 -1.8264652 -10.192498 1.1470165 6.0166707 -3.6236718 0.9746718 2.0941215 -9.459164 -0.07363934 -3.7937639 -2.8919766 -6.325539 0.71146125 -1.1420555 -8.706969 5.405417 -7.096704 -7.581628 -3.591347 -9.122119 -3.143935 3.4632344 5.167927 3.8065586 -5.622237 -9.617069 -2.1269171 -3.949243 3.0936139 9.635117 2.972733 7.0387583 -1.3724413 7.55085 1.1856742 12.182857 -4.286706 1.0416268 -1.2287426 -1.4110559 -12.996127 1.4970694 -1.1237057 4.022703 -4.2427125 7.0440817 5.754787 3.206306 1.2613465 7.48508 6.247621 -0.004162088 3.5352235 0.9765023 0.82648027 -2.9888678 0.19438732 -7.002273 7.9239035 7.090293 -7.432944 4.946658 5.7190504 2.5356066 2.1821904 1.1587727 3.6475334 7.189086 -7.921725 0.9491119 -4.8983164 -2.1869106 -5.5047913 -0.12351638 1.2405827 6.3331923 -8.935049 -7.6115866 -2.5439813 6.4351916 5.8731174 -4.8082905 -1.5334334 7.3881474 5.6341896 -0.13889231 -1.3452033 2.1499293 0.26380908 6.231722 -0.29039407 1.3460445 1.4787186 -3.0609367 -4.414632 1.4820166 2.9677956 2.1592546 -6.2961063 -6.7545905 -2.7283845 -1.7831714 -5.023574 0.3919236 -0.77795875 6.589241 -5.950637 -3.0488381 -7.62942 0.77022576 -0.5058117 -2.5369222 3.1896605 6.3328624 2.2704651 7.7678447 3.504045 0.3872216 -6.377868 -2.3441536 2.9166858 -6.679661 10.154234 11.31786 -3.2506146 1.9388658 10.561284 0.9856354 -6.6705475 5.837793 7.948591 -1.8364652 -2.5912385 -0.10029684 17.769558 -0.8055699 -1.9441653 -1.7774954 2.5016556 8.542493 11.211267 -13.933825 -4.3491254 6.1538477 -6.7206297 1.9674839 2.8886461 -1.935603 -7.9988256 3.1912227 -0.45020485 1.4629662 10.55013 6.492293 10.244797 -2.809524 -13.918831 1.3027277 -3.5223005 -6.7755327 1.9851595 -8.806555 13.890288 4.996333 -6.4132204 1.7719196 -0.6423185 5.652226 3.5654523 1.736042 -1.0177941 -2.7731256 15.917023 10.536431 -10.657189 -12.877744 7.457349 -4.625715 -8.260546 5.1532345 8.345679 5.601799 -4.764845 0.7458713 4.5552063 6.954427 9.852863 9.174861 3.1565006 -5.528437 -3.9021442 2.206705 5.6102095 5.0088406 2.6751287 -3.2344744 -9.136862 -2.5256786 2.5376556 7.2583613 -1.7930037 -4.1515017 6.0311103 3.5297751 6.1549306 5.5888424 1.9906006 2.650044 0.84388345 -4.5037594 6.602539 0.95184195 -9.981907 -2.5357606 8.35341 0.23020712 -1.306152 6.5364914 -7.615987 6.814721 -12.73797 1.2163341 -3.9195242 6.4829144 -8.134235 5.578599 0.85336137 2.2880735 -9.504657 -4.864125 2.2003543 2.996671 7.590655 -0.1901949 -3.634614 -0.23563534 3.3144164 0.71995467 -2.3772857 -0.41362134 3.0549557 -7.0341783 -0.5895579 -1.5109998 -6.287013 1.7476422 10.5489235 2.926807 -3.3287108 4.557208 -3.1944818 -0.039595872 11.131825 -4.540153 0.9621407 -2.4405541 2.0518074 -9.193839 -1.1431276 -0.38055274 1.3614986 1.8066841 5.4478054 1.2346108 6.8115788 -6.480156 -4.1015005 1.7387726 6.8158383 6.779717 7.283394 1.1784829 -3.5355568 -0.5276508 -4.1843004 -2.3936203 -8.345325 1.8857217 2.8369336 0.3855002 7.3816676 -1.5117382 0.6047599 0.69587886 6.2541947 -1.1793393 13.371983 -3.338183 7.146016 -3.990625 -2.4751267 -8.828566 2.6802585 -0.39902535 8.822125 5.200297	Glu-Glu-Glu is a tripeptide composed of three L-glutamic acid units joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid.
6950514	1.0274463 0.89097697 1.7254885 -2.447534 -0.5327902 -2.9499598 -0.7695886 1.3533643 -2.0134687 1.5209556 3.532793 -3.455924 0.10018151 -1.3725882 -1.6492281 -1.8245995 -2.4638171 0.16511792 -1.5092661 -0.020986915 -4.0192337 -2.7354186 -1.8580022 -3.1186802 -0.21398188 1.6279786 0.9431594 0.86823535 -0.7432524 -2.6805434 -0.48915747 -3.3874784 -0.6377646 1.9139224 2.025953 1.1451797 -0.45772249 1.7677492 0.6678818 3.5354452 -1.4674679 -3.2839324 -0.08147359 -0.36640182 -2.0119958 1.4322153 0.26406804 0.6828319 -1.0725045 1.9269779 3.5231795 0.13434052 1.4683384 1.7968566 1.2222329 -0.7775171 1.926022 -1.1205101 -1.2543411 0.1469028 -0.030278802 -1.7568222 1.1516122 2.2337856 -0.44994307 1.5995512 0.82299715 -1.1103648 1.0104152 -0.27533904 0.28131205 0.7076953 -2.0728064 -0.6304102 -1.9660499 0.1692419 -1.2751337 0.26847282 -0.5180163 1.613871 -1.7086967 -1.587437 -0.20077759 1.6271538 1.0090333 -1.6993345 1.182789 2.152789 0.44316205 1.4215157 0.18560244 1.429728 -0.5673268 -0.110131964 -1.8296498 1.3929875 0.35713434 -0.030232385 -0.33514607 -0.063423485 1.0220666 0.77573574 -1.6593343 -1.1004199 -1.5061495 0.045061484 0.20045575 -0.7484111 -0.6125904 1.6696942 -1.2829683 -1.3841622 -1.7462198 0.19000289 1.7442625 -0.31898493 0.93038845 0.5054036 2.7789848 1.0792986 2.9894586 -0.24092445 -1.9686807 -0.99726975 -0.05942473 -2.3488207 2.7168326 3.6163244 0.33359852 -0.052424267 3.2926826 -0.22357205 -2.5049584 1.2936597 1.2359581 0.5683115 0.95772094 -0.3181332 4.1838546 -0.6136478 -0.814413 -0.2769053 0.9320541 3.0019236 3.0031898 -2.4610054 0.57429034 1.891917 -0.49040622 1.1139783 -0.56260884 1.323821 -3.362953 -0.47804418 0.81688327 -0.24604073 2.40436 1.3908874 1.784202 0.29631305 -2.885081 1.2904541 -0.52819914 -2.8165612 1.1427406 -3.1483536 2.2146523 1.0953947 -2.9107244 2.2001562 0.6045326 3.0521111 -0.26292136 -0.31214005 0.32207876 -0.79701704 3.4767542 1.8683774 -1.3693978 -4.763277 2.5819638 0.97232985 -1.7130533 0.72155726 1.3605455 -0.443511 -1.7328043 0.5646101 1.4843094 2.3139932 1.8293674 4.593395 -0.50636786 -0.78914654 -2.5283113 0.6958065 0.114592 1.2144525 0.9457108 0.20588103 -2.3064375 0.15688768 0.5262057 1.7443304 -0.34050775 -0.37023437 1.2940687 0.25238878 0.9429063 1.990158 -1.2562869 -0.6461101 -0.071906485 -0.7390152 0.87828004 0.277462 -2.1155798 -1.0824699 1.1679913 -0.037628297 -0.04329577 1.9223126 -1.298107 0.9880943 -4.20168 -0.27722767 -1.1285585 -0.5982813 -2.4348245 1.8358982 -0.4810074 1.8155655 -1.6643986 -1.4219362 2.338402 -0.51808715 2.3860629 -0.6138975 -0.02000168 0.8184701 1.5256424 0.43039495 -0.18657422 -0.6590058 1.0728073 -1.4228889 -0.5989554 1.3601482 -2.6335688 1.4187334 2.19965 1.0124516 -0.14467704 1.8499973 -0.26510146 -0.18045574 1.9204324 -2.859716 1.0128328 -0.6480692 1.2064868 -0.9886742 0.2480845 -0.9102996 1.3742038 1.6048907 1.3281742 -0.20745592 3.90477 -0.28787792 -0.72001946 -0.361709 1.6087523 1.9604421 2.510989 -0.3507121 1.0857188 0.26563597 -0.7567243 -1.3453321 -1.4200736 -0.39103824 -2.1378713 -0.3046189 3.01652 0.4008072 -0.026492748 -0.29457903 1.630773 0.33879018 4.6484876 1.5800099 1.9607685 -2.2361603 -0.20955727 -3.0010774 -0.66116345 0.11992535 2.1377563 1.2103498	L-2-aminopentanoic acid zwitterion is an L-alpha-amino acid zwitterion obtained from L-2-aminopentanoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a L-2-aminopentanoic acid.
28125555	1.1662962 3.1372428 -1.7202427 -0.3906571 -1.5240126 -2.9627883 -1.9723182 0.21236774 0.4584759 1.5547547 0.47900614 -1.1830497 -0.7802799 2.10629 0.77682567 0.41692492 2.7171502 -0.08280415 -2.7800102 2.8938534 -1.658102 -2.4765863 -1.8435845 -2.3965693 -1.7495943 0.31797737 0.3052079 1.9516737 -0.47504175 -1.5279458 0.3123277 0.39765254 1.5732282 3.449631 3.0320244 1.3870932 -0.10638145 0.8414197 0.17576346 0.45938054 -1.9987211 1.3217266 1.3171107 0.09548411 -0.25753742 0.27141067 1.359494 -0.32044813 -1.4028187 1.604161 2.0153182 -0.86163676 1.4935768 1.2672114 1.2022728 1.5206048 0.0017991662 1.006316 -0.75253195 -0.58228195 1.4081033 -1.9470915 -0.8538349 2.2098782 -2.149321 -0.4596603 0.18893537 2.130934 -1.2062769 -0.039880425 0.81953824 1.9333637 -2.122132 -1.6612732 0.3297983 -1.5317261 -2.4972703 2.1841302 2.7056844 1.3139919 -0.6475617 -2.1154354 -0.11996581 2.57164 1.096777 -1.5830048 -0.16759188 -0.45087138 2.7565806 -2.0006967 0.018257815 -1.1406085 -0.8984902 0.9838634 -0.96705955 1.0473686 0.032682 -1.2611669 -1.5486405 -0.7665806 1.1325808 -3.1719942 -3.3335876 -1.209849 3.1491084 -0.039050743 -1.9251817 0.3785605 -1.4168183 1.586066 -0.7676773 0.109377645 0.5079102 -1.2950058 2.7235954 -2.8614874 0.16478376 1.3117474 2.1785262 2.8209386 0.9885666 -0.056584213 -1.8639057 -0.9559363 2.5421352 -1.4449866 4.087256 1.6856929 -2.0339406 1.582634 0.484503 1.9962134 -4.1805954 1.779808 4.974206 0.92860836 1.3633845 -0.12310435 3.6057813 3.6770868 -1.0021654 -0.82327694 -0.41865924 1.8504153 1.6125144 -1.5774643 -2.8425817 2.5613263 -1.8458749 1.3381275 0.640203 -0.30569613 -2.8658237 0.26101515 0.5251305 -1.3219641 4.005891 0.8466575 1.6908386 -2.2847157 -2.9072087 -0.15790883 -2.2616417 -0.023745313 -0.9461193 -2.4474738 4.4357977 1.0906782 -1.5863047 -0.6473774 -0.47434065 0.032730818 2.2250984 -0.39450288 0.034992024 0.4441599 1.126548 3.2563822 0.10057652 1.7702212 0.28581253 -1.2099677 -2.8736625 0.26784265 1.4785106 -0.7635305 -0.82211894 -0.10988674 0.24733132 0.358389 2.9739516 1.227069 1.6472279 -0.6861036 -1.211104 0.9546409 2.2230077 -0.5257225 0.6925151 0.03540791 1.0637953 -0.84291375 0.99930376 2.4395905 -0.07500194 1.5597491 1.2815706 -0.9238827 1.2043043 2.1841898 0.8046953 1.928587 0.6302025 0.4202375 3.09794 1.2177653 -0.4616922 -1.4204677 0.23457038 -0.54595745 1.131108 -2.028089 -1.6175083 1.1102872 -1.8261783 -1.7545043 -0.04036838 -0.05526474 0.09577185 -0.42828986 -0.17826146 1.1153831 0.8422169 -0.09903115 0.3311534 0.9978762 0.676637 0.78062814 -0.58756405 -1.3838583 -0.4265835 -2.1522155 -2.6685784 0.76937366 -0.67868155 -1.5058179 1.4936473 1.0630677 -0.48879775 -1.2351316 2.4315777 0.88032585 -0.08353187 0.99993885 -0.0712531 1.0183218 2.7342474 -2.9030483 0.41389114 -1.0435846 -1.9467489 -1.156718 -1.5801258 0.63598293 -3.2816637 -1.1468015 1.2480111 0.012264103 1.6362039 0.39305305 -0.08679566 1.2240468 0.671788 3.3800704 2.5962198 -0.5802227 -0.27673972 -1.0082698 -1.7011435 -0.9735122 -2.165015 -0.49339357 1.0433685 0.58527195 1.0700966 -3.1825151 -1.3368828 -0.5488767 2.1577537 0.16593477 1.6196281 -2.0377421 3.3183832 -0.49775794 -0.7683266 -3.5463758 1.2600148 -1.1421685 1.7675066 1.5769784	(S)-4-hydroxy-1-pyrroline-2-carboxylic acid is a 4-hydroxy-1-pyrroline-2-carboxylic acid in which the 4-hydroxy group has S-configuration. It is a conjugate acid of a (S)-4-hydroxy-1-pyrroline-2-carboxylate.
5354263	1.968436 2.2539244 0.30421782 -1.7312821 -1.594831 -2.47331 -2.7283034 -0.20447099 -1.979387 1.9620975 4.971057 -1.9036226 2.8174934 0.7064719 -0.07649196 -1.4511447 1.5059357 0.21288216 -3.606564 1.6177815 -0.10785437 -0.8701274 0.26584318 -2.3247252 -2.5255632 -1.2450967 1.4604752 3.324482 -1.7626352 -1.9091985 -0.3224535 -1.3684866 -1.5129044 1.5155104 3.5514343 0.9956858 0.51703036 1.4195547 1.3701563 0.83948404 0.5082191 0.99206096 -0.7663048 -1.5551385 -0.7458023 -0.8459641 -0.6748003 -0.47960868 -0.14545089 0.65037405 3.0891652 0.3241983 -0.2800302 1.413813 0.39132845 -0.6245389 -0.72835636 -0.36690748 -0.19371775 -0.298478 -0.46320072 -1.0000075 -0.64387614 3.2009027 -0.11336093 1.5024406 1.4591627 0.23444004 2.424302 -0.5103437 0.99127966 0.42457777 -2.332362 0.22976255 -0.9001162 -0.43977922 -3.8048015 2.9506466 1.0370166 1.9461169 -1.7759789 -0.2813184 -0.33877382 2.7082996 0.8950799 -1.019877 -1.7002311 -0.21633293 3.9447634 -1.5188787 -0.19668987 0.7252251 1.2235497 1.4638408 -0.6117671 -0.09206403 1.291138 -0.5600878 0.23218879 0.31742647 1.5661347 -1.2626032 -1.2644813 -0.57888 -1.526493 1.2701 0.46829283 -1.8929408 -0.4506142 1.5966896 -0.09447515 -0.848454 -3.634367 -1.5032656 0.56052476 0.26261175 -1.8150761 2.237241 1.0592942 1.2419634 1.7118992 -1.1690098 1.1236471 -1.030637 1.1416413 -3.9165068 3.002878 1.9906237 0.24275771 1.9345747 1.7008615 -1.4314327 -2.6398656 2.4867847 2.0004928 0.23939991 0.7475692 0.7552393 2.9605308 2.0975325 0.40945107 0.69658655 -1.1336976 0.64874387 2.9278352 -5.128696 -0.93767416 2.206806 -0.5080014 0.09732573 -1.2744899 0.36371768 -2.2649064 1.4593945 0.65785474 -0.28512597 -0.05422075 2.4322264 3.4495597 -2.120089 -3.5434 1.6718647 0.106278 -1.198791 1.8823473 -0.508183 2.9507694 3.5275893 -2.5682335 0.5156736 0.64308476 4.2397923 0.059782453 2.0692585 -1.094828 -0.07354772 3.2649748 2.1417418 -0.86768496 -1.3177174 0.8747716 0.12009707 -3.1460752 -0.7064881 1.097738 -0.28649673 -2.4874895 0.2626103 -0.385247 0.8484061 0.7625555 2.9758089 1.3081305 -0.61599094 1.40347 0.8375368 3.4564726 -0.4657312 1.0809008 1.6283095 -0.71255124 0.040190168 0.003830634 1.6328588 -0.75820833 -0.9495913 0.7520887 -0.9437141 1.1498654 0.3292591 -0.91867375 -0.32937616 2.0759685 -1.8620031 1.267998 0.7642534 -0.28178996 -2.19068 1.3081007 0.7166341 -0.052543886 2.4630582 -2.0599508 1.5051438 -3.257368 1.7753217 -1.2420533 0.70072085 -0.61777127 0.820748 1.672453 1.6766104 0.4186439 -1.9812328 0.38894024 -0.044863466 0.8867459 -1.5313321 -1.9139621 -1.8309574 -0.6046626 0.36696616 0.97402215 -0.55886656 -0.19894189 0.06769823 -0.20390901 -0.007975765 -1.4112031 0.96440864 1.1681391 1.1838311 -0.335724 -0.82507026 0.23048237 -0.94934636 1.0971657 -0.81093967 -0.20900993 -1.143917 0.5407421 -0.7652954 -2.466717 -2.23759 -0.21018553 0.9555089 1.5700746 0.39770398 1.1622708 -0.19594587 -0.13950102 -2.0258608 1.3825344 1.2211086 -0.5443304 1.0270045 -0.01165095 0.88368887 1.162809 -0.52155304 -2.889909 1.950438 -1.4752426 1.6523 0.7375227 1.829589 1.1412857 -1.1177483 0.6770323 1.8475662 1.9373304 1.3081537 0.78413284 -0.45866555 0.92079395 -1.2684778 -0.09422655 0.17895727 -0.18097852 1.7048533	Ethyl (2Z)-but-2-enoate is a but-2-enoate ester obtained by the formal condensation of isocrotonic acid with ethanol. It has a role as a metabolite. It derives from an isocrotonic acid.
2770	0.086342394 0.85769194 -0.98076487 0.46262 -0.980872 0.7647296 -0.5754125 -0.6820179 -0.67795146 -0.49946922 1.2918216 -0.13826771 0.27576584 -0.5332256 0.15805483 0.3125671 0.030513335 -0.34260297 -1.7081419 1.3794549 -1.2036985 -0.21868622 -0.08948194 -0.13837662 -1.0658374 0.3536387 -0.9882158 0.67150784 1.0166798 -1.0358292 -1.0770488 -0.46866807 1.3006842 1.6658316 0.7600932 0.26670644 0.4027364 -0.18601452 1.3299009 -0.28574073 -0.90811074 -0.9109357 0.6021997 -0.65850943 -0.486018 -0.1674029 0.7404235 -1.5394702 -1.0264289 -0.39991975 0.5354217 0.007923849 0.78166103 0.18068624 1.0822215 1.7532568 -1.0708044 -0.41122818 -0.808355 0.07872486 0.26304334 0.27869543 0.4334333 1.4357543 -0.7722187 0.8279292 0.5238846 0.6881068 -0.22996213 0.025237024 0.044157833 1.8584397 -0.38981605 -0.7567505 -0.27205792 0.3546561 0.42770806 0.7213329 0.7257487 0.96062654 0.04644434 -0.34333062 0.29639068 0.7225759 -0.095390454 -1.1378784 -0.031119473 0.09063098 1.6144621 -0.083243504 0.45742232 -0.92007506 -0.028123192 0.38775548 -0.7614532 1.1750591 -0.17513031 -0.37472653 -0.8389472 0.15677726 1.5857944 -0.18478929 -0.7810283 -0.44459024 0.4430474 -0.09567568 0.38183495 0.51110214 -0.5426549 1.1424807 -0.16782334 -0.28503948 0.025762903 -0.62791765 -0.47392988 0.36744183 -0.013523646 0.17522606 -0.31421793 0.0113429725 -0.37779576 -1.2943003 -0.6672827 0.021946743 -0.5038136 -0.07069591 0.40385437 0.3292231 0.2270874 0.121779054 0.6087338 -1.2811974 -1.4590732 1.4270935 0.8731941 0.08074456 0.8679104 -0.38065246 0.7688333 -0.49774933 0.9415622 0.7991008 0.35424018 -0.07342034 0.58836436 -1.0041442 -1.2955465 1.3859081 0.094243445 -0.4462617 -0.13008595 -0.18258135 0.21107867 -0.11911093 0.32774118 0.43542346 1.2787126 -0.0469319 -1.4778515 -0.3056518 0.36220047 -0.29728442 -0.8808243 0.6913149 -0.38556865 -1.4851305 2.2535303 0.759162 -0.85233814 0.342518 -0.9638591 -0.29678518 0.3529731 -0.3582681 0.8661551 -0.7951523 0.3199201 -1.186191 -0.030519634 -0.2742655 0.14725733 0.5082849 -0.43142843 -0.5622845 0.2765757 1.0639923 -1.4443454 0.72034776 0.102790214 -0.19276536 1.4491684 1.2150805 0.19676884 -0.39391544 -0.1102691 -0.0494916 1.1744995 -0.9412432 0.14090006 -0.19436842 0.6549215 -0.6991629 1.2017019 0.27009875 0.5483008 -0.10075459 -0.43557417 -0.4016328 -0.07959388 0.00025248528 -1.0255454 1.0813869 1.2104357 -0.1501518 1.746316 -0.045275062 -0.74602485 0.33054194 -0.23590773 1.561714 1.556453 -1.7567396 0.06726191 -0.22330621 -0.36935776 -0.09689021 -0.19834155 -2.2573345 0.7941387 0.27661192 1.1260474 0.93390924 0.6994618 0.52071947 0.5177192 0.2732248 0.16507787 0.6504338 -0.4456203 0.9884132 -0.09932466 -1.6535404 -0.2593135 1.2281098 -1.7419258 -0.6947684 1.0505947 -0.022453725 -1.7408091 -1.0000156 -0.19206484 0.020342482 1.2628986 0.35538954 -0.16086961 0.032006204 0.37019926 0.29076794 0.32479426 -0.44155753 -0.31395826 0.9516892 -0.13234593 0.36667016 -0.3720203 -1.133625 0.11609974 -0.43880743 0.7689677 0.16621973 -0.5292422 -0.34034508 0.25032613 0.81042767 1.3409401 -1.5784147 0.35963875 0.83980286 -0.5640416 -0.6512542 -0.60520715 -0.9970569 -0.58120084 0.67694396 0.34905106 0.21544895 -0.55545014 0.11914621 -0.5763715 -0.11002311 0.45161584 0.17215827 -0.35244763 -1.1524264 1.3698032 0.7925602 0.33049145 1.3691137 0.036669843 -0.53404635	Platinum dichloride is a platinum coordination entity consisting of platinum(II) bound to two chlorine atoms. It has a role as a reagent and a catalyst.
5288972	-10.1524105 12.211505 7.4948187 -3.6151476 0.8978952 -42.285477 6.3613524 -0.50544107 24.401215 12.018055 1.9332749 -9.627709 -18.435284 6.3262534 10.4354515 -7.1942706 11.260375 -22.141512 -48.14962 24.1409 -12.928024 -35.669113 -26.328423 -12.038298 -16.199142 2.9650562 9.624018 14.632797 2.4701722 -15.914549 6.6109915 -6.6989765 6.43812 19.998789 33.346508 3.3982677 -12.17722 23.558956 7.631033 2.0479765 -20.545126 12.232304 -3.043984 2.0631268 -8.208886 -1.2624096 -1.9810109 17.404848 -3.5422337 46.51419 17.74306 -7.3549337 23.811588 7.8995514 35.196205 -1.7446781 -7.4229336 24.093382 -7.970095 -7.1500397 12.397058 -15.099616 5.8465457 11.151379 -16.779182 3.257105 13.745944 7.16579 0.15305458 -13.909604 2.5498643 10.18452 -29.313591 7.332673 -3.2171855 -15.2148695 -41.172527 21.607637 0.91610205 5.6511316 -26.119146 -16.798773 -14.751154 8.238307 15.370985 -8.483056 18.639202 6.516814 20.82845 -5.539932 -4.503387 2.7705302 0.01642929 14.077144 -6.9914174 -8.752375 20.842886 4.692075 -0.92391616 -8.215631 23.236444 -1.9240597 -31.536083 -2.7087972 16.970816 6.4113264 -7.581808 0.46391672 3.6413903 16.248165 -18.623281 12.412767 3.678242 -2.6103694 31.40194 -21.441595 -7.997638 15.054386 21.248875 19.595299 18.549425 8.040621 -22.539568 -8.287716 19.261429 -41.75149 39.7022 19.836872 -25.591743 20.079742 2.108686 13.380762 -33.329517 41.79981 44.581345 7.72647 7.975963 -8.266669 41.851624 31.048437 -16.668274 -2.5451648 6.3414803 13.5764 49.22936 -23.237509 -15.417286 38.74207 -28.369354 3.0866754 15.525266 9.524834 -23.041735 11.723534 3.1585855 8.607172 41.092148 23.678076 46.981354 -9.676657 -44.502514 0.06846139 -23.19796 -2.6588657 13.881608 -7.363789 58.753887 19.923458 -29.652649 1.1009651 17.564814 25.288471 20.203789 -2.808038 -7.837528 -2.480547 35.2289 34.257725 -9.325275 -8.884847 -21.180805 4.794001 -21.310244 2.9955323 2.3845007 -6.166672 2.4852338 -15.563929 9.5412 0.116090834 16.77049 11.262819 7.3390393 13.475901 1.7597435 14.841702 5.832674 2.9096727 6.014546 6.3390756 -1.4217658 -5.932631 11.50574 31.189423 9.438477 -2.5328329 -0.84721285 1.7628318 -0.99952626 16.306787 3.6228046 -6.8132553 -13.680445 -7.911238 -9.628987 20.24629 -7.4774075 -1.6382058 11.53873 -9.643105 -3.472723 4.5761647 -6.354885 22.039839 -11.1545925 -18.113543 -20.74819 11.139968 5.7482634 15.688796 -2.7780867 5.511365 1.6982169 0.21316385 -3.0431457 5.300471 19.888859 -3.0696917 -32.133976 -14.070161 -3.2278626 1.4817235 1.1740186 -9.942861 16.668428 3.8621304 4.8981953 -14.988164 -8.14418 -3.3842158 9.295438 7.998962 -12.312555 12.119125 10.241641 15.926879 2.0351758 -30.845793 -11.832506 6.8395844 -12.093451 -16.820017 4.1811585 -5.554442 4.493411 -8.269508 14.157508 16.780325 26.299665 -8.502298 2.792985 0.22397485 6.081962 5.1457963 32.599243 28.398846 -6.329032 -14.484019 17.702654 16.231144 -3.70763 -2.2338774 8.383906 2.5808046 22.416197 -20.924694 -11.157846 -5.212092 26.947449 6.427147 18.405903 -16.147976 38.586994 -5.4627266 9.432618 -37.86859 -7.5353336 -6.5946655 20.405598 9.667754	Beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a linear amino pentasaccharide comprising five N-acetylglucosaminyl residues linked beta(1->4). It has a role as an epitope. It is an amino pentasaccharide and a member of acetamides.
135889289	-1.7082574 6.76699 -4.5726604 -3.523819 -3.6924002 -6.4984484 -5.7480993 5.2043977 -7.092899 6.1290994 8.404027 -8.455742 4.2301784 7.5268574 5.397526 -4.8028803 5.527533 0.53238326 -13.776556 6.082733 -6.9974227 -3.0974357 -1.3882667 -10.765149 -3.356377 -1.8901883 -0.52970004 9.968893 -4.988559 -8.048268 -3.474687 -0.6770228 5.3754697 8.542879 2.7138033 7.504097 4.3400908 2.5858917 3.0940394 2.4688964 -3.9966462 3.2301304 1.8383439 -4.6304965 -5.777297 -2.6479902 11.265291 -5.267597 -4.0926394 4.8649454 10.023888 0.9269303 3.833407 5.684497 1.1506462 1.4307222 -5.078092 -6.871479 -4.436148 -1.1717138 0.31230825 -4.5390453 0.960936 6.76851 -3.8376155 4.492942 0.94667375 1.1406994 -0.9725659 3.1008968 1.4519379 4.8909454 -5.9648714 1.5160837 -3.1776612 -1.7831188 -8.080317 7.180375 6.0235863 8.695435 -0.40431792 -5.100805 3.148878 4.1335735 -1.5498581 -3.8257904 0.26059988 -1.8110272 9.54165 -2.6242974 -2.366852 -8.420297 1.1704117 2.699237 1.1293392 2.2551844 1.808469 -2.7983944 -7.2578907 0.5982961 -0.98965293 -3.5578606 -5.5549364 -4.1604857 4.6302166 0.5559827 -0.29645193 -1.8033435 1.5791508 4.062368 -4.337956 -4.2279315 -8.742126 -5.2896914 3.7964952 -3.8376114 4.053273 1.6136683 2.2741795 9.128033 0.31401163 -1.246381 -5.8612595 -3.2735183 7.67704 -7.807234 8.348314 9.592394 -0.5486126 3.6562157 7.8166466 -0.38859034 -10.762178 3.4944336 7.328126 2.2668564 -3.6577125 -5.6867247 6.633794 5.484614 -4.2848167 -0.31004846 1.2962468 7.8763666 15.30296 -10.949382 -5.358512 5.8352513 -9.216157 2.8078902 9.992556 -7.969134 -14.736127 3.9646325 -2.337547 0.5202857 4.4278617 3.2250724 2.638612 -9.343669 -2.618631 0.089983284 -4.472245 -3.3430178 5.6651077 -5.2797203 16.6395 7.2216787 -4.5550075 -4.093569 -0.44069883 -0.039203748 7.611016 -0.684293 4.0472026 -3.8025072 9.788303 1.5519783 -7.384185 -1.1891258 10.58249 -4.610924 -7.8276987 -1.3588448 4.9302816 2.126306 -9.866863 2.9877195 -0.6427062 0.4639602 11.49666 -0.17704946 1.0842949 -4.160887 -4.364242 -0.05144508 4.940133 -1.7570451 1.6353272 -2.2871032 -1.4863062 -10.584471 2.021418 5.962398 -1.3844658 1.1040987 2.1636915 -5.092479 9.734024 3.7622302 -0.6443456 10.878228 4.590334 1.7601162 9.737281 3.670719 -5.2467237 5.557796 2.7471879 -0.87799114 3.6351619 -10.950333 -7.7531996 -1.8948004 -13.545364 1.9650726 7.038439 -3.2098596 0.9434329 -2.7137573 3.1497548 12.864708 1.8117889 -2.8777122 -2.5057442 0.37943107 -2.894269 1.3785112 1.062305 -2.4258227 1.9858912 -7.4560485 -4.5281043 0.31559247 -1.894951 -4.479988 6.0846186 -1.0189865 -7.991089 3.3459203 4.971645 8.778628 7.188647 1.3853484 -5.2928376 0.80042756 5.592168 -7.4014263 0.014490575 -8.162316 -1.3302104 -3.6321723 -9.694912 1.7462997 -8.689195 -1.8068142 0.42560756 1.4506769 4.097008 4.615378 0.08695954 -1.2481096 3.4424272 11.988934 12.955343 -7.0819745 2.9568799 7.609743 -0.1366314 -1.9602606 -10.593411 -8.049554 -6.1545296 8.218155 7.138484 -3.9934566 3.1289585 -0.093895145 6.5811715 1.8895869 5.8810854 -0.081675924 9.36311 -4.7603927 3.2680564 -6.01377 2.627454 2.9988322 2.923877 3.8434489	PNCMB is an arylmercury compound consisting of benzylpenicillenic acid conjugated via its mercapto group to 4-carboxyphenylmercury. It is a monocarboxylic acid, an arylmercury compound and a benzylpenicillenic acid.
11673085	-0.2415263 3.2636955 -2.8174262 0.07282341 -0.7149872 -1.6790626 -5.040519 -0.45800406 -1.7706397 0.2386023 2.9509454 -2.6260655 -0.5805185 5.91537 1.1281704 2.8835146 3.7184577 1.178533 -5.3691034 3.8241975 -4.4407954 -1.3413965 -0.6118678 -3.4005928 -0.501251 1.9547653 -1.9732928 5.2221584 -0.14360456 -1.2691007 0.0988418 -0.48835874 3.8617115 3.8530526 1.9106698 1.2414336 0.74616367 1.3809792 -0.90538335 -1.4355769 -3.0645716 0.114126824 1.9284705 -2.7916212 0.74797964 -2.5921366 3.4885046 -3.7085035 -0.019892387 1.9327804 1.5101111 -0.97962236 2.9664452 0.06032645 0.32540205 2.6490178 -2.1645193 -0.019071117 -3.9175944 0.6096856 -1.0626904 1.2054094 -0.75073266 3.1509898 -0.5334843 -0.38598755 -0.42665327 3.576603 -0.80538666 -0.69924676 0.13812892 4.3084855 -0.961919 -2.180712 0.9719491 -2.281931 -1.6768491 4.3385735 6.1082506 4.131069 0.22884023 -1.9698898 0.14802954 2.0288844 1.0199002 -2.7435064 1.0880011 -2.0425873 7.5169234 -2.4674695 -0.09024816 -3.1584392 -1.7628493 1.3328447 -1.2495451 3.346703 -2.888587 0.33504725 -3.232551 -0.26019248 1.2779125 -5.06948 -4.6489606 -1.6250474 4.2827935 0.48359883 -1.589933 -2.5787258 -1.1199418 3.4564593 -1.9126538 -2.735514 -0.32805982 -2.038021 4.8992186 -4.7053456 1.6763465 1.1378897 1.2349149 3.328204 0.4375993 -0.65142065 -3.408876 -1.3029774 5.6785808 -4.523497 5.3142896 2.3240573 -0.588168 3.1954863 2.2408066 -0.074250825 -7.1736946 2.8867729 6.3332963 3.052198 0.9138857 -0.9231789 1.9072484 4.065659 -1.9188503 -1.1103624 1.1039761 2.6198459 1.9624591 -2.7387362 -2.7543135 2.542064 -4.074627 1.567382 1.3215764 -1.7351934 -5.5791097 -0.17343462 -0.4594369 -1.7169248 5.08826 -0.60598767 -0.2021406 -4.2412 -1.2705264 -0.40679044 -5.5307293 -0.92287385 -0.030460656 -2.6372824 5.432148 2.649098 -1.1213102 -2.1473165 -2.8887453 -0.544517 3.025868 -1.5536939 1.4065714 -2.6036031 -0.76627946 1.3950909 -2.130408 1.8295376 2.5667229 0.51468533 -2.8385973 -0.98645467 4.4579263 -1.9990381 -3.0785737 1.6649166 -1.0757341 0.3933369 5.866811 0.712466 1.0147781 -1.9427592 -3.093724 -0.9304803 1.9745444 -1.9810926 -0.78513247 -0.35817668 4.1917906 -4.3432946 3.207079 1.3270131 1.6998531 2.1211393 -0.9483206 -0.78524816 0.828429 1.7306324 -0.480946 3.946127 1.6997842 0.11505023 4.905112 1.3532137 0.14727798 -0.80098504 -3.149753 -0.6717473 4.2482357 -6.11588 -3.2264662 -2.7592509 -2.656523 -1.9511508 1.9988762 -3.92922 0.7054616 -1.7290004 0.5862256 2.8869307 2.82911 -1.3048842 -0.9463715 1.5471553 0.15632719 1.7256266 -0.14849775 -0.3435523 -0.31120774 -5.750441 -3.2025943 2.277919 -3.2089496 -1.6679504 4.0833077 1.8951029 -2.067 -0.6390792 2.06058 3.887924 2.5753875 0.93065983 -3.0785348 0.23304503 4.364637 -3.65388 1.0542612 -2.8937056 -3.8923435 0.44004303 -3.8090377 1.7493901 -7.4463515 -2.3195107 -0.8599231 -0.50999016 2.1447093 2.744136 0.5047445 -1.7940209 -0.6801342 4.5250545 5.6357474 -5.055976 0.6396212 1.9307934 -2.5586147 -1.7836118 -7.1103015 -4.8559318 -2.8225703 3.4945173 0.96833724 -3.1220317 -0.15970384 -1.2513772 3.327484 -0.3235612 -0.7492275 -0.6476272 4.5258574 -1.8100721 1.0588187 -2.3340898 1.1440157 -0.8572425 -0.13355255 2.0693698	Lorcaserin hydrochloride is a hydrochloride obtained by reaction of lorcaserin with one equivalent of hydrochloric acid. Used as an anti-obesity drug. It has a role as a serotonergic agonist and an appetite depressant. It contains a lorcaserin(1+).
122164816	-1.1281904 4.9598036 -3.0579538 -4.7534337 -4.6131954 -2.927031 -4.763555 2.1611257 -0.056068733 0.98695403 4.9481707 -6.8575945 1.1119927 6.6588187 1.0915842 -3.0968409 -0.024310827 -0.026346534 -8.990204 2.533213 -6.549747 -5.08656 -2.6290424 -3.3432214 -4.6718497 -1.5406352 -1.5484248 5.9219503 -1.6122832 -7.9401555 1.0716027 -3.792029 -0.5258455 6.893666 6.396721 4.930135 1.2918093 1.0335248 -1.607588 1.318417 -1.3397411 0.21873918 1.0043559 -6.0813594 -4.949961 -2.06778 5.6893754 0.10106672 -0.9282813 2.7185977 9.373307 -1.9799747 3.5357327 5.074758 -1.1746209 -0.12832263 2.724389 -3.7553947 -3.4703658 -0.69962376 0.94467306 -4.0381646 -0.011636488 6.032232 -5.536874 0.664586 3.3055005 5.3147073 -1.8984692 1.2033763 -3.5138419 3.9260592 -7.088271 -5.2312145 -2.9737835 0.20402198 -4.489771 5.135867 4.68733 10.498923 1.8121561 -1.071855 1.8249353 5.844689 -1.1914207 -1.8850517 2.5951138 -1.2699175 6.3671412 -2.118083 -5.088536 -3.6190114 -1.652082 0.1522384 -1.4944435 6.702171 1.3744422 3.55942 -5.5993967 -0.69973135 -2.2906702 -6.384152 -3.3785412 -1.9205039 3.3834047 -1.4714106 0.7460023 -4.074078 -3.4951782 3.5983136 -1.7502526 -5.160084 -5.9871316 -2.7072167 5.5035973 -0.76634693 3.4003537 0.4006868 3.6596568 5.7826586 3.4355896 -2.5037568 -6.881153 0.060551867 5.7508583 -6.5025525 9.963788 4.157651 3.0908465 1.3212519 7.2573705 -1.296685 -8.828274 1.2791274 6.4797025 2.6609879 -0.20780747 -1.620348 7.04857 6.6013184 -2.3129847 -1.0743104 -4.620215 2.9923632 5.314033 -7.2776594 -3.4942489 2.8823187 -4.576582 -0.35280812 1.8537554 -1.5339576 -14.534415 2.5083182 2.346848 -5.4795957 3.9645278 2.12585 1.3316485 -7.399901 0.5895906 0.67404413 -4.7142377 -2.1826966 -0.07265719 -5.3056536 8.63732 3.0834088 -3.8647013 -1.9865754 -1.3718485 1.1796806 3.706575 -0.7818633 0.5203184 -5.7908726 1.951585 3.6563497 -1.874531 -2.1443105 4.461368 -0.7360462 -2.005168 -0.4056441 3.8394237 -2.198463 -7.3274617 8.780666 -0.12565166 2.8369136 9.286026 4.619619 -2.0218258 -5.5242343 -1.6803601 -3.8442378 2.719059 -0.656356 1.2260573 0.28180376 0.107203454 -2.8269973 1.6757151 7.205539 -3.0867562 3.5500176 4.9572763 -3.5510137 6.3352222 3.7446785 1.2710718 3.814259 1.3688061 3.3489566 5.048642 2.3788455 -1.9879279 4.1359854 -0.48457587 1.4328749 3.2334526 -10.450821 -5.3285384 -2.4614322 -8.780696 -1.1700231 4.2300467 -2.6577322 -0.0038424134 -0.9522028 0.42146766 8.702925 -0.16913949 -4.352132 4.305234 -0.3042183 1.7445858 -0.05804871 4.1407537 -1.5161477 0.20296395 -1.5881215 -3.4275925 1.2439764 0.22326842 -4.0068893 2.6568415 3.728409 -4.781679 -1.7280626 5.6463566 1.8728418 2.6195924 -1.3085219 -3.022164 2.4066842 2.90493 -3.7906983 2.9741163 -3.349841 -1.1419842 -0.50919235 -6.6673727 4.2087827 -3.295523 1.0022608 0.16165794 1.1781065 3.3032355 1.8168786 2.8322933 -1.932153 1.1882074 8.830982 8.982068 -5.5506973 6.6311655 5.211784 -2.75334 -4.701006 -5.400017 -3.167244 -3.5629401 6.062317 5.9208746 -2.0774956 -2.952927 0.8118352 3.4267292 -1.683391 6.695579 2.7563708 7.195696 -5.464671 -1.8343844 -7.8417315 -0.37644714 0.90804183 0.30626896 3.739596	(S)-imazapyr-isopropylammonium is an organoammonium salt resulting from the formal reaction of the carboxy group of (S)-imazapyr with isopropylamine. It contains an isopropylaminium and a (S)-imazapyr(1-). It is an enantiomer of a (R)-imazapyr-isopropylammonium.
131708347	6.545983 22.198711 4.541846 -8.592056 6.0947375 -27.492062 -4.080022 15.314778 3.3807135 13.267883 17.104284 -18.619537 -0.72618055 9.004213 4.8333 -8.364047 6.252104 -0.67348677 -36.474598 15.35627 -22.674685 -19.277185 -18.813438 -19.667627 -17.942787 8.765457 4.591982 20.24382 -8.644015 -15.638791 0.76272 -1.6263155 2.101303 18.191107 21.616484 9.847907 1.7400666 21.208384 -1.0111654 5.9223413 -13.05478 -1.4021326 -6.274789 -8.877058 -21.507889 -0.37820482 6.6137643 1.4991257 -2.2794394 13.072064 22.157251 0.6779669 12.056934 12.585857 19.708984 -6.3298388 4.2748723 -0.46974716 -8.036591 -14.126962 2.7960293 -16.119652 13.231497 21.410128 -3.659406 -0.5549702 6.6826105 2.2226279 5.034758 3.7292976 -0.15439801 8.070337 -22.938051 10.109986 -1.3307735 2.7671726 -18.645048 10.801504 5.805133 7.849248 -10.692812 -9.208345 -0.9663198 12.07427 2.712454 -4.321351 14.11694 7.5083146 21.044912 -11.709867 -3.6990263 -1.3926454 7.5657086 3.7170594 -5.4972205 1.7643602 14.200038 -1.612824 6.3178754 5.173385 11.80315 10.130716 -13.23085 -2.7348008 -2.10114 -2.2259228 0.1420157 2.0000498 6.661663 24.55767 -19.225325 -4.892914 -14.486915 -2.8171709 14.349966 -3.8094528 -3.4076002 4.3456035 15.328544 15.85739 19.45942 1.0224533 -27.934889 -0.4932057 11.860324 -24.485647 30.99341 19.04263 -3.9792368 20.947002 17.052916 -0.16585736 -20.036314 20.735767 28.637674 -0.906206 8.168464 1.4703102 31.664627 15.010763 -4.445912 -5.604012 3.9094994 18.227592 30.480707 -27.509378 -8.190145 27.803516 -24.625132 4.591755 15.900069 0.19494793 -26.671562 5.613821 -7.9908943 6.237161 21.744041 23.512716 27.084452 -12.284234 -16.391693 1.7576504 -23.661726 -12.64439 9.729858 -10.571004 33.1302 13.577469 -16.789053 -0.6660595 6.573369 15.531591 11.675786 -5.71755 -0.53733957 -7.005947 29.082777 13.110818 -6.9130383 -10.028972 1.9435283 -2.3360152 -8.60248 -0.19746567 18.01779 3.053383 -2.369278 -3.6360085 5.241284 1.8399209 16.223902 15.431288 2.9148178 -6.399191 -4.044712 7.94028 3.5697882 -1.687033 -1.6796392 -2.3552437 -8.732914 -9.567357 13.7982 17.139557 3.380982 0.9625317 2.9316816 -2.7134104 12.831833 13.80636 4.9917655 3.19065 1.2307649 2.6734982 0.96801287 13.425608 -8.796407 8.505746 14.909423 -2.6199143 -5.151494 -8.226982 -8.74238 9.955574 -22.865019 -9.85109 -7.6068645 2.7249155 -1.1541982 1.2398885 0.5660946 13.854253 -9.258731 -6.482333 1.2223451 1.6140784 19.958582 -3.913891 -4.855647 -5.3160076 4.9462295 0.26610458 0.71892816 -5.6461873 13.769624 -1.5834333 1.0003269 -10.411215 -5.547604 0.36088204 16.006594 7.9982667 4.343841 2.4912071 -2.560288 7.171842 5.419162 -21.757078 -6.431685 -1.6539924 -2.5130641 -10.422592 -5.375721 -3.29239 7.9326267 -2.760433 9.657149 1.1022692 11.709659 -8.266697 -0.20781481 3.4584348 11.364684 -2.3767087 24.12101 8.282651 -3.9853086 -14.3647585 1.8628556 0.6145746 0.31821048 -6.680723 -8.661761 1.6594919 16.176989 -9.002549 -0.4743933 -5.773671 10.964556 -3.9715567 17.242373 -3.8004146 17.863886 -8.8011875 1.5479076 -21.40348 -2.4660425 8.045702 8.238235 8.554926	2-hydroxy-3-methylundecanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methylundecanoic acid. It is a hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 2-hydroxy-3-methylundecanoyl-CoA(4-).
176479	-4.38697 4.3071175 -3.851153 -4.5310507 3.7254066 -9.047214 -8.591883 1.6261986 -2.3545995 -2.1469464 8.107873 -5.6356773 0.099408776 4.305886 4.739366 -1.4654516 2.1103356 -0.94405365 -14.175646 7.513279 -8.416696 -5.2588573 1.6216474 -7.3730183 1.4021086 -1.2573851 -0.6674062 7.3100843 -3.0487506 -4.4860415 -2.9799504 -3.3245435 6.1123686 7.8009415 -1.2453012 8.901896 1.8552101 4.276018 1.307175 -0.91520184 -4.6467147 0.04639128 2.5120122 -4.981019 -2.139103 -4.0437207 9.349492 -8.136327 -2.7533388 7.2087374 6.6650977 3.2728462 8.912463 4.8357096 0.93302834 4.1637754 -5.6535134 -0.5313058 -6.686971 -1.7313063 1.811426 1.8920387 0.16134158 2.4693818 -4.6476016 3.8919024 2.798798 3.1402526 -1.507668 3.4457343 4.00533 4.3776016 -1.0626193 -0.49027056 -4.8290415 -1.3956423 -4.6098723 6.832664 10.33242 10.650981 1.772112 -5.363098 -1.6444247 0.6948274 -0.3484426 -2.6461368 -3.7261317 1.5475986 9.8673725 -0.5692068 -2.3375013 -6.452222 -2.6045117 5.765246 2.2432132 3.1477818 1.6314452 -0.14055252 -8.66535 2.5844193 -0.5628686 -2.6934054 -8.956039 -2.0275455 2.5300822 0.17913666 -2.201398 -5.244594 1.6941946 3.4113603 -7.9714694 -5.907095 -2.3635662 -3.4423556 4.0361257 -3.6290286 4.0730805 4.705539 -2.5265846 7.763707 4.471355 -6.381238 -5.3436356 -4.6453958 8.5979805 -4.796181 8.146699 3.331327 -1.5542506 1.6594985 4.764087 -2.1436903 -8.655113 7.675111 7.497614 3.829674 -0.94403493 -5.9064274 3.957262 5.36423 -1.2776433 -2.2517188 -0.1932944 -0.3092112 10.325643 -9.961055 -5.3846493 4.86962 -6.7415633 -0.5807733 9.216949 -5.2168884 -5.463891 0.094442345 1.4485502 -0.31041557 7.089114 -2.6794112 -1.3271226 -5.778837 -1.6730194 -1.986667 -8.557156 -0.60803205 4.854649 -6.104078 13.31041 4.6921277 -6.158648 -4.5247912 -0.69702053 -0.07657334 8.629311 -3.3435311 4.5719075 -4.267011 5.8621087 6.213784e-05 -6.382953 -0.2553954 6.215672 3.3677895 -4.9066396 -0.099586986 5.8794665 3.2495265 -7.2693057 3.801999 -1.687052 0.6477928 10.606178 -0.17648454 1.4604635 -0.6449262 -5.2302866 -4.235204 5.161472 -2.6976988 -1.6251985 -3.8711135 1.3620101 -12.7163315 6.00129 3.3130708 0.13619456 2.8544948 -2.02527 -0.31862134 5.4493475 3.2820878 -6.2145653 8.401029 1.965812 2.117976 7.095613 1.2278068 -4.652213 -0.20950249 -3.9870238 -0.71518826 3.9515493 -8.065239 -10.057023 -1.464573 -3.5919158 -0.5269811 6.5727806 -5.792556 3.6819212 -2.1658888 2.270819 11.587096 2.7452734 -1.8792158 -3.0671353 1.5243169 1.6445026 1.5147241 -3.5060163 2.2949753 1.1572791 -6.0116906 -1.7460097 2.4080272 -3.0483863 -1.3320606 8.238121 -1.2898926 -6.7229714 0.7637113 1.3577152 7.3725863 5.9554234 -2.3195581 -8.958146 -2.5052822 5.5909266 -2.1979642 2.878458 -6.2589207 -0.060445875 -1.844696 -1.7737833 5.628798 -7.6930137 -3.3005798 -1.7672166 3.7604647 1.3517661 4.646379 3.2567704 -4.9134793 1.9423018 10.856663 13.202215 -7.647589 2.3035493 6.155146 1.112184 0.03130602 -12.064969 -7.531578 -4.375226 8.891151 5.841257 -1.2768329 5.9524317 -2.4743752 6.0285044 -2.955175 5.359192 0.39008313 6.1872215 -5.829215 4.115052 -2.249469 1.1930836 3.3289726 2.096857 2.9097438	2'-sulfooxytriclocarban is a phenylurea that is urea substituted by 4-chloro-2-sulfooxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban. It is a dichlorobenzene, a member of monochlorobenzenes and a member of phenylureas.
10763962	0.6341057 5.7428727 -3.5689137 -6.026249 -2.4959 -8.865388 -4.8250747 3.2908921 -3.4407928 6.238539 6.7646074 -8.552813 2.9768586 12.252909 4.866687 -1.1863046 8.605341 -0.51383144 -11.582601 4.117869 -5.502781 -9.221992 -4.9957733 -9.5716305 -1.5770978 0.035670698 2.98953 14.499249 -2.7052896 -1.8824854 -0.9951994 -2.433307 3.318901 4.2484794 3.4569068 2.926802 1.1539522 3.8795369 -1.1012169 -0.92185813 -0.61703956 0.4936547 2.8986278 -6.5204606 -0.59926486 -4.749444 6.6037064 -4.346543 0.45546645 7.981483 7.618936 -0.26336458 5.2949724 5.732427 1.6544544 3.1661503 -6.1451926 -2.6058795 -2.224766 -1.3550439 -2.0681834 -4.0871606 -2.3922377 6.9427485 -1.0520461 1.074954 2.9202847 1.6492792 1.7791381 4.2081676 4.249222 3.3333058 -3.686955 0.76899517 -1.1816254 -5.110442 -10.285209 10.171543 9.115444 6.7691326 -2.943917 -4.0378857 0.076293826 1.0757198 2.3550248 -3.390338 1.668042 -3.7641873 11.932111 -2.9459734 -1.0220706 -3.166597 0.2589182 2.1065311 -0.99564445 2.4438024 2.221259 0.23961714 -5.3501134 -0.27856845 3.9788225 -8.641359 -11.689493 -4.7287064 3.8570938 2.7271886 -4.063367 -3.3229063 3.714959 0.73051775 -4.6249633 -4.0731034 -6.0658903 -0.1683645 5.760172 -6.833822 2.190942 -2.3344076 4.7617927 10.039946 4.8433137 1.5185614 -4.7320375 -2.4916213 8.381272 -10.233805 6.6915145 7.466815 -4.4048257 3.7700124 5.978695 0.6394475 -12.726085 1.922319 13.111818 4.0665836 -2.3883536 -1.1691796 9.851704 7.1311855 -6.281024 -2.3858526 -1.0930425 9.959878 10.681484 -13.471287 -0.8730663 1.166441 -11.834983 3.3370948 5.1204405 -3.4662316 -18.804964 5.959536 -0.21996191 -0.7327486 7.338449 6.049116 2.03751 -8.770001 -6.2503395 3.937998 -0.6031239 -9.557495 3.7658596 -2.801941 11.366773 7.111617 -4.468142 -4.241814 -3.399471 4.3519106 5.2447233 -0.85565263 -0.8723345 -4.042429 8.287945 3.5603495 -4.935542 1.0007411 7.8874807 -1.8008418 -10.450698 -3.936161 7.368145 -1.726051 -9.726578 2.2186093 2.2713447 3.57932 6.087827 4.679305 1.3067455 -2.092543 -7.67954 -0.5644597 7.1880503 -1.3727137 0.19697456 0.22437559 0.02498722 -10.831508 4.7997675 5.577809 -0.87622654 -2.3026152 0.0635719 -3.1241903 7.900136 2.73388 -0.9987714 7.382084 -0.17828017 -4.8945 3.3870504 1.4520905 -1.6305193 1.127421 3.6695037 -3.0414865 2.482113 -3.471259 -6.714166 2.128542 -11.981871 -0.048895173 3.6300344 -0.17201227 -1.417939 -0.65388715 4.6791873 7.1993933 3.8028812 -5.7635427 -0.6916149 0.61651665 -1.1713542 -0.5888897 -0.1983088 -5.9879937 0.7149016 -4.465178 -4.439832 -3.4252617 1.5342782 -1.9160322 0.56885356 -0.8676873 -2.5877163 1.4817649 2.9924943 9.300045 0.8945026 2.831093 -3.019531 -0.72296053 6.695961 -8.427129 0.14902973 -4.0080047 -1.6907386 -7.559996 -4.994075 0.42810848 -8.8898325 2.9274526 2.166751 1.0172546 3.2369034 2.7022712 -0.4770134 -2.2537975 1.3597034 10.942211 8.5134945 -3.6931844 3.236187 6.5013614 1.8184769 -1.856672 -16.323387 -5.04152 -7.6331315 6.8283496 6.1042542 -7.8528557 0.26881132 -1.8205378 11.287598 2.31473 3.758461 1.8651189 9.528949 -0.6077664 -0.5632056 -9.189543 5.6263537 -2.4389243 2.9152787 6.665576	Remangiflavanone A is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4' and a lavandulyl group at position 8. Isolated from Physena madagascariensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
7016063	-1.0098194 3.1523528 -1.4937092 -5.167751 -1.4179261 -6.728748 0.3263299 2.693446 -2.404699 0.0012899414 1.7383224 -6.730814 -0.08404687 -1.1822587 -1.8580151 -2.1252935 -1.1349651 -1.5810096 -7.259738 3.5696666 -5.6504707 -5.618452 -1.6918265 -4.898757 -2.2828774 0.43619993 2.2887468 2.815809 -2.799035 -5.320227 0.84752035 -3.3787236 -0.083259955 4.7319264 3.2377603 3.7214913 -1.6053315 3.3385756 -0.20747681 6.040078 -1.8802485 0.12176117 -1.5483065 -1.012365 -7.1577263 -0.068938464 -0.14729333 1.9888377 -1.6350259 4.9911532 4.1467705 2.0685594 0.34671777 2.776554 3.0478039 0.23352452 2.1446517 1.1286232 -0.3169818 -3.1236713 -0.49911115 -4.5256896 5.4991655 5.567282 -4.756231 3.656711 4.7533717 3.3655357 -5.1422045e-05 0.8034177 1.0208418 4.5764127 -5.856686 -0.43553638 -3.1918848 -1.3591594 -3.3428757 0.7792351 0.7908667 5.350643 -5.542082 -1.968523 -2.0976958 4.5870247 3.798105 -4.3008404 -1.2666652 2.7437577 4.812648 -0.034156606 -1.3527117 0.07059345 -1.0612884 3.6484191 -0.96646607 2.9371257 0.5472123 -0.26521444 -3.7728517 1.135494 2.1979673 0.865854 -2.68229 -2.8850489 -0.52745837 -2.389566 -3.1721978 0.92079836 -2.0176237 2.4623828 -3.2171526 -3.4583385 -4.648187 0.72350466 -0.36987877 -1.2953707 1.9470005 4.304124 1.525601 4.4839897 0.87361425 0.626041 -3.5977223 -0.57189393 1.0720752 -3.752354 7.2482014 7.517352 -1.4799935 -0.030191928 7.2869277 0.61719203 -4.539322 4.2945757 4.094908 -1.5061743 -2.218952 0.33164412 9.858851 -0.5168252 -1.5916945 -0.92274654 -0.5755954 3.956992 6.9770885 -8.032348 -2.4620938 3.6026046 -3.2367566 0.32961896 0.8970171 -1.9926121 -5.20948 2.9163578 0.15845881 0.1571661 4.9452767 3.2686694 4.5039287 -2.014243 -5.6841288 0.6597298 -1.8870283 -4.629044 0.21508153 -4.8603764 8.122978 3.107392 -2.854763 -0.47750518 -1.61333 4.5476584 2.220913 1.4742237 -1.3766559 -2.1407669 8.697212 6.278242 -7.3255363 -8.897473 4.13065 -2.2842891 -4.802488 2.210642 4.6638584 3.3077643 -3.0857384 1.1432239 3.0527363 4.6955643 5.71748 5.6593895 2.485024 -4.0827384 -1.0382751 0.15228677 2.3671396 2.76197 1.6919351 -1.603713 -4.1567273 -1.1730261 1.001109 3.5847795 -1.1065547 -1.3283345 3.9812114 0.9226088 3.781916 2.7966914 1.797827 -0.71449447 -0.36171636 -0.28341752 1.9914477 1.7264552 -4.8464923 -1.0242065 3.5268202 0.28097117 -1.4449942 2.6945174 -3.6670072 3.042421 -7.9643235 0.8350462 -3.1550417 3.1176362 -5.0864463 3.9768257 1.1090254 3.4553156 -5.255291 -2.5768147 2.6931498 1.1040837 2.8510656 -0.09727948 -2.0797231 -0.9244563 0.19478002 1.7767718 0.5994039 -0.4938343 2.085766 -2.7213454 -1.4159766 -1.3040823 -3.8557537 0.30348226 5.3844557 2.5361087 -1.7130637 2.4742947 -2.6140218 -0.5660449 4.978806 -2.239396 1.2314899 0.96735376 0.8185656 -4.5012426 -0.7917636 -0.14049168 1.5898649 1.3555257 3.4721828 1.3849647 3.9731529 -2.6835415 -1.2558686 -0.9065047 1.5032359 3.675877 4.9558477 -0.55016154 -0.7943248 0.103682056 -1.6418748 -2.2053962 -5.5509677 0.73350906 0.81156313 2.203714 5.4855385 -0.8302052 0.58722734 1.0826095 2.9565456 -0.68199176 8.172818 -1.9997649 4.0635166 -4.4604774 -2.6111524 -5.937903 0.031445786 0.088177636 3.2344618 2.2870226	Beta-Asp-Leu is a dipeptide that is the N-(L-beta-aspartyl) derivative of L-leucine. It has a role as a human urinary metabolite. It derives from an aspartic acid and a leucine.
439415	-0.12967247 7.8925123 0.38002652 -1.734801 5.0340986 -12.332226 -6.873212 6.6273637 5.31096 5.744026 3.7845938 -11.783046 -4.0679917 8.708253 2.778512 -1.7167047 1.0597537 -2.316549 -17.34336 4.666815 -7.615353 -5.129958 -12.586097 -4.848854 -5.667897 2.7590406 -3.438403 5.7135715 1.0079195 -7.903293 3.552312 0.89528865 2.6564999 3.9246225 11.0036955 -1.0829632 -1.4371113 7.9722333 3.8261955 -2.384796 -6.0890884 -1.1508793 -2.6659293 0.02796337 -7.4134417 -0.2388605 0.79026663 2.8137786 0.035180274 7.446167 5.624755 -2.577766 4.3287425 3.9290469 5.82863 -3.3039799 0.72155416 -1.9094735 -3.4485757 -5.7394447 -0.986797 -4.0972037 5.0379934 3.3729215 -4.6566257 0.24121828 0.7062769 2.5177062 -1.2896299 1.6137463 0.15696108 0.5856947 -7.5701795 1.0430138 -2.27878 0.72310305 -6.3097963 6.8359766 2.4532332 4.356341 -3.8714712 -3.9247959 0.35863808 7.428731 -0.16133778 -0.21779725 7.523682 2.528101 6.200791 -6.1876802 -2.07675 -2.1474702 1.1878157 -1.4993025 -3.1312943 -1.6187243 2.5090394 -0.7029944 -0.37606564 -0.26532802 2.2926817 1.7636435 -7.5307407 1.504262 3.8737051 -0.74442756 5.305732 0.9275872 1.6551818 7.140968 -5.5427837 1.1586306 -2.9387312 -3.8512611 9.829248 -3.9168744 1.2144338 2.2401414 10.359369 7.2116876 9.102794 -0.8792071 -13.259695 0.12471008 5.68645 -8.957078 15.166312 5.8007183 -2.382522 6.8539386 4.203547 1.0171967 -7.114772 9.242402 14.18865 1.2403703 2.56025 -1.1866006 12.272342 8.241574 -0.022661686 -1.6961366 6.093329 6.57351 11.597645 -6.068612 -5.489769 13.589604 -13.292646 1.3153827 8.21551 0.40491286 -12.036072 0.64835536 -3.1170225 2.4373457 11.734397 7.906305 10.590523 -4.236317 -4.8759437 -1.2905419 -10.313384 -5.410313 3.109425 -7.424562 17.844227 5.466795 -1.9761691 -0.35090107 1.9358602 -1.0624101 7.6912613 -5.2720394 3.0302255 -1.6013467 5.7135 -0.0015572906 -0.2467492 -1.0995241 -1.2027256 -0.38067347 -0.29941612 -5.502702 9.735242 -1.5637044 -1.235536 -3.5290802 0.9218583 -2.656658 12.634242 2.0080621 -2.0748014 -0.9275854 -4.4454618 3.106882 -4.025043 -2.4538062 1.8497051 -1.7911737 1.3742347 -3.5987284 5.3886404 7.297582 2.7834709 0.5139849 1.1584461 -5.3541837 5.0393877 4.7863955 1.0387696 3.8220637 0.32727286 5.4905396 -0.5709613 7.841238 1.5103724 4.1269665 1.1177727 -3.997352 -0.1351628 -11.7892275 -4.050368 2.747222 -8.283163 -5.8162374 -3.5486324 -5.2880836 1.6916969 -2.5374742 -1.9352548 4.5283833 -1.6550773 -0.7009897 0.03119903 3.1757154 8.646702 0.012607232 -1.0573486 -2.2583756 0.4676901 -5.7202835 -3.5173676 0.3764988 4.4549856 -0.22906001 1.7499534 -4.1934123 -2.4056325 -2.2349973 5.9900546 4.4158278 2.8208187 2.197444 1.9332373 5.6473513 -0.11733791 -13.55724 -4.239159 -2.837472 -3.1388416 -3.7037852 -0.18889356 2.656959 1.752717 -1.9008868 2.8568616 2.4012926 2.287201 1.0700684 -1.1406026 4.0546937 4.7016416 -0.12937433 12.345141 2.22441 3.2733219 -3.9596288 -0.6449487 1.8020099 1.5454288 -5.49226 -0.52275807 -1.5347494 5.670857 -6.8108864 -1.7829078 -4.4146986 2.6967843 -3.2058866 5.8130426 -0.1804958 7.8509746 -4.333994 1.3406163 -8.222821 -0.83399016 1.5586469 0.048256174 1.8217967	S-adenosylmethioninamine is the S-adenosyl derivative of methioninamine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a sulfonium compound and a member of adenosines. It derives from a 3-methylthiopropylamine. It is a conjugate base of a S-adenosylmethioninaminium.
137333887	-0.71936876 2.6006627 0.5462326 -3.4052122 -0.66203225 -3.7546334 -4.1626673 2.1689928 -3.9684598 2.604753 3.3217795 -3.338203 1.8727635 1.9561057 1.8249147 -2.1004674 -0.27570096 0.3928532 -4.072759 1.5073224 -3.9123557 -1.5004404 -2.359443 -4.8786454 -1.2624601 0.5854845 0.28506184 5.2347083 -2.250017 -2.7709093 -0.69365656 -2.6749296 -0.03705956 0.6845513 0.83104414 2.7778306 1.8731909 1.6573126 -0.92403084 1.9771274 -2.0703835 -0.6733004 1.1762573 -2.0101116 -2.550203 -1.5185745 3.9220688 -1.3329533 -1.2391433 2.5218484 4.6959047 0.18407449 1.7154039 1.9100099 0.027251631 -1.1701003 0.007837281 -1.8149941 -2.565342 -0.21185963 -0.7926207 -1.46912 0.9742703 3.290776 -0.0039049406 2.7418125 -0.50713867 -1.1707473 0.34373456 1.6857963 -0.043803155 2.8590999 -3.5691562 0.5441282 -1.4978433 -1.2148591 -1.8506724 1.9876984 2.0998561 4.5191917 -0.28704265 -0.39093348 0.73806125 1.191895 -1.0082523 -2.9338386 1.7415454 -1.644357 4.8939295 1.182266 -0.65779346 -2.5399272 0.36767268 0.7381274 0.16013741 2.0189228 -0.21170387 0.53633916 -3.4490647 -0.37688878 0.51864237 -0.93150824 -2.8920438 -2.3294168 0.02050376 0.2663027 -0.28139454 -2.0220451 1.2418592 1.0206904 -0.66483057 -3.9181442 -4.5964108 -0.21042728 2.8657508 -2.1109905 3.027465 1.3531907 0.4375962 3.3615565 1.4842511 0.39076006 -2.287434 0.14824155 3.3629622 -5.422881 3.3752878 4.032349 1.3313442 0.10091672 5.4234376 -0.010028474 -4.561505 1.9091403 2.554144 1.0932494 -1.6816782 -1.7781347 4.0408974 1.0864437 -3.0052717 0.2627666 -0.34157756 2.5488453 5.09924 -7.37618 -0.09958208 0.83756447 -3.726601 2.0701818 3.2610443 -3.2868366 -7.477805 1.1088737 0.4081548 -0.21014076 2.4715548 0.9556151 2.0763462 -3.0032918 -2.341157 0.7924916 -1.3571029 -4.2062235 2.4654026 -0.7025468 4.5456223 2.854851 -2.3184865 -1.104413 -0.45304742 1.6323664 2.1318605 0.8475209 0.5705418 -3.1988428 4.04556 2.2778463 -6.418683 -5.4309115 5.0392065 0.1371613 -3.3340683 -0.2971636 2.893012 0.845227 -3.9711223 2.5985632 -0.08468897 1.6954648 3.82638 2.26686 -0.50241345 -1.991841 -2.0675352 -1.0247892 1.9695278 1.1828982 1.0089545 -0.0062593594 -1.2671442 -4.4062686 2.2238295 3.192362 -1.4055613 -1.0422769 0.9155868 0.45145646 3.6797214 2.4056306 -0.8576791 2.4593413 1.0525472 -0.70413303 1.5160115 0.21587646 -3.0958385 1.1831158 1.4376713 -1.5680051 1.6813265 -2.764453 -3.9213169 -0.1459962 -5.9048805 1.2155975 2.5765476 0.4077103 -1.4677895 0.63055503 0.38946682 4.427832 -0.16350657 -1.4000745 1.6300958 -0.60073805 -0.16103789 -0.5235314 0.6213913 0.671638 0.124531835 -0.26080358 -0.012112893 -0.5746913 0.63824457 -1.7150586 0.40487552 0.27620697 -3.6963758 2.0025532 1.4378874 3.811336 2.619617 0.35749972 -2.5277886 -1.3895377 2.1152053 -2.9623106 0.59077024 -1.8058635 0.4527877 -1.1547598 -3.1501083 -0.21073985 -2.1722202 0.75089186 -0.4891714 0.79105484 2.3213117 1.8056037 0.8988058 -2.3250735 0.47712523 4.343579 5.700406 -3.144517 1.639775 2.8008044 -0.56630737 -0.30284372 -4.2334466 -3.51292 -4.2841907 2.7782352 4.88481 -1.2254939 2.1911473 0.4813608 3.2854235 0.28256938 3.9898567 1.4551854 3.2396815 -3.9015412 -0.19088611 -3.5296354 -0.41821408 -0.0047449768 1.5512649 1.9548182	3-(phenethylamino)-butan-2-one(1+) is major species at pH 7.3 It is a member of benzenes, a methyl ketone, a secondary amino compound and a volatile organic compound. It is a conjugate acid of a 3-(phenethylamino)-butan-2-one.
5813154	-1.3434162 2.2733169 -4.6699395 -12.368757 -7.343544 -4.7656856 -6.2463636 4.282289 -3.8546317 9.124541 13.822365 -11.555164 9.353879 14.3545 9.407565 -8.315025 10.383075 -0.30109036 -22.793165 -5.6277018 1.6293195 -9.907696 -3.202661 -14.800207 -5.123209 -3.2632384 4.066348 27.465763 -7.700169 -8.060385 -0.54061735 -1.3888612 6.351642 5.466006 13.021218 9.619167 -1.3347174 6.9530077 2.0139222 -1.8784041 9.391235 -3.9565804 -2.2991369 -15.590909 -7.3403516 1.3713248 3.853346 -1.9318709 2.6411653 10.844313 10.867656 -6.7273593 13.351763 15.543044 6.9909253 -1.1671858 -7.5004497 -5.860919 -3.8925314 -10.704585 4.740407 -10.472495 -1.2391334 17.263697 -5.729211 1.5963374 4.968433 -2.7206683 10.065644 3.1531284 8.8891945 2.8355763 -15.313928 2.8368337 -5.634755 -1.5299683 -12.301604 9.672046 10.861281 -1.846279 -9.482658 -2.5980895 -5.044476 6.065112 4.008138 -0.5092687 -1.1924962 -6.4185476 14.559345 -3.97214 -4.3733654 3.1558397 14.485617 1.2155521 2.1091876 2.3404539 8.754539 1.928746 4.0943446 -2.5514705 5.4206524 -8.114774 -14.086523 -7.825486 -5.0362644 8.929021 -1.100506 -5.5842695 9.014103 3.6925085 -6.2363772 3.278959 -17.912773 -3.1643264 -2.2706845 -7.787135 -5.3256397 3.6700072 8.116527 18.532148 14.514359 3.195285 11.546181 4.4375014 6.123195 -24.215837 14.652179 11.291309 -7.026851 12.860976 9.6482315 -2.395049 -17.695919 8.672217 17.279406 -0.55516356 -2.561312 4.840507 27.139183 16.50844 -13.513415 -1.5445096 -5.7386665 11.416335 11.375516 -34.84653 -4.910235 3.185323 -20.982346 3.4364564 -5.0542183 -1.6300821 -28.811666 11.599958 3.4094868 -0.7079097 11.324397 16.353863 21.848026 -12.631344 -23.29981 6.761707 -2.9282455 -14.440765 9.460201 -3.4614208 6.551381 19.475107 -10.3567 1.7351676 6.3531227 15.091166 0.7870244 5.188586 -7.5625596 -5.03907 17.271303 14.142356 -10.565594 -7.505171 2.7827399 -0.09031261 -13.787365 -3.9463067 13.949242 0.65781844 -10.915771 3.6963496 1.5090734 5.415812 1.500736 17.079008 6.7657495 -5.4123745 0.07532723 2.0969775 9.777923 -2.685717 4.0440044 5.4589763 0.5895147 -1.5121999 8.332836 8.142943 -3.2293587 -4.989012 3.0029736 -6.0029345 5.9898763 1.263396 -11.340691 8.104566 0.9129252 -13.856478 7.751624 -3.5648003 4.6405563 1.4535534 10.860865 -3.7687588 1.5567825 9.165717 -11.923595 7.4758863 -20.937954 6.8990726 0.2231769 1.9536219 0.35213605 1.0253721 5.125295 7.3191066 -6.4899426 -9.965894 4.6658196 2.9843779 3.216453 -8.331249 -6.1184173 -11.961314 -2.2294269 3.7102191 -0.94240844 -6.380355 -2.0896547 5.523645 2.330466 -0.03599444 -5.1288204 12.262659 2.045426 0.80531627 3.5971415 1.4505305 0.74663675 -6.6173615 8.029802 -11.601581 -2.9318712 -5.8833146 -3.01262 -18.00355 -8.794199 3.0456367 -2.636414 11.457546 4.9645677 6.203283 6.2009506 -0.5880504 -4.150151 -5.9823046 7.1709647 11.018025 3.6223173 7.4833593 2.7859075 6.0350757 8.678864 -1.8642389 -21.628998 11.113018 -14.589462 0.8834615 12.808997 -4.955756 1.1746539 -1.2172515 17.294666 10.176375 12.481487 6.309959 11.933365 2.063056 -0.39033154 -10.813155 3.5256906 5.5353007 4.487692 4.8409457	Ubiquinol-6 is a ubiquinol in which the polyprenyl substituent is hexaprenyl. It has a role as a Saccharomyces cerevisiae metabolite. It is an ubiquinol and a polyprenylhydroquinone.
25245916	-1.0231613 8.024601 -1.1455591 0.3222495 -0.28049737 -7.82621 -1.2282728 2.1133943 4.2548494 3.9575071 1.2322766 -3.097927 -1.8109671 6.9440837 2.2454853 0.41052264 4.075014 -0.8652239 -10.965747 5.421777 -3.485012 -8.208724 -5.0342503 -2.234367 -5.4645257 1.6812335 0.24450064 5.0359473 -0.36584264 -2.9131525 -0.7310342 -0.2150949 2.753695 4.427565 6.307777 2.7053022 0.39588422 3.278407 -1.2913822 -0.32569215 -4.0788836 1.8290514 0.8755142 -1.8371296 -3.6350622 -0.7555599 2.4203665 -0.38195208 -1.3717207 4.7748904 5.2983522 -1.3550558 4.666742 0.9511669 5.648292 -0.32539797 -2.3090692 0.10933657 -2.4004228 -2.3276348 1.8154652 -4.2614655 0.43105328 4.278343 -1.2579669 0.7731932 1.0122056 3.285633 0.68020403 -1.8563915 0.53276235 3.7055817 -5.4686913 2.3605008 0.8643349 -1.3466203 -5.570118 5.7225995 1.4128945 1.7945144 -1.0315977 -3.4353817 0.56157076 -0.5940679 -0.71215904 -0.64511657 5.7962637 0.6998699 6.0630064 -3.086197 -1.5126374 -0.6492616 2.324263 -0.06707932 -2.3856947 0.3279604 5.6358714 0.5713574 0.0017129667 -2.077332 4.0299945 -0.0093458295 -7.357931 -2.0088663 3.7497277 -1.086063 1.0733922 0.4165367 1.4619929 3.0602906 -5.0256114 -0.6459657 -0.36992747 -1.2768958 5.910004 -2.8621159 -1.2530521 -0.6527971 3.7553625 2.867961 4.6582484 -0.18143862 -8.589244 -1.8010055 2.742558 -6.009973 7.247611 5.0434804 -3.5334573 4.8062086 3.1760602 3.535791 -5.189218 4.0040827 10.303108 2.8240583 5.115884 -0.6310288 7.219624 6.1939383 -1.1514817 0.9727299 -0.98256946 2.1268163 7.9113545 -5.0082026 -2.9304695 6.04955 -6.216096 1.7538395 6.258453 -0.5527228 -8.995845 0.6285345 -1.418634 2.5141165 8.969504 4.4191284 6.269441 -3.7065268 -4.8672223 2.7356644 -5.1091094 -1.2338827 1.0405875 -2.7512796 11.137539 0.9596516 -5.9334702 -1.6452544 3.082379 4.2027693 4.998805 -1.3526838 -0.6602452 -2.1792378 5.1268587 3.3921072 1.4313813 2.5313933 -2.702335 -0.6164378 -5.796446 -1.6060097 1.6291962 -2.1637704 0.9822761 -0.811851 0.97615397 -1.144212 3.443902 3.904551 3.171641 0.22282305 -0.30741286 3.6192937 3.2196772 -1.004456 -2.0679424 -0.17296457 -3.0997844 -4.399424 3.3142173 4.701389 1.7227532 2.3815231 0.31472492 -0.52219254 3.438693 4.7785234 2.2844446 2.0016556 -0.54155326 -1.843102 -1.1786795 1.5177097 -2.8571894 2.9107926 4.2378774 -2.1972034 -1.5016464 -3.9640148 -1.1246613 4.5826263 -2.1299365 -5.1951156 -1.4787935 0.45095897 0.5669279 -2.7169795 1.4155335 2.903443 1.66228 0.3683846 -2.5630705 -0.61013913 4.5932174 -1.6756562 -2.2967036 -2.4299176 -2.747138 -0.6128617 -2.6667304 -0.1316903 4.2397203 -1.4755976 -0.60319734 -1.2180226 0.71335673 -2.434639 2.6991115 1.2958057 -2.9345665 2.716854 1.0674719 2.407906 1.3229569 -5.5952578 -1.7272182 2.0383196 -2.8381667 -1.8181137 -1.0234385 0.55656606 0.22927913 -1.9189202 3.3617537 -0.59471965 0.19221003 -0.764189 0.77395207 2.0680664 0.5160848 -0.45944577 6.0046897 5.0121713 -0.6150648 -3.858748 2.400332 1.2234944 -0.52595735 -3.0799966 -1.4823862 0.8379906 3.7202442 -5.3832564 -1.0517905 -1.5324055 3.2920082 1.3439045 -0.66792077 -2.913708 5.9705405 -0.3413863 1.1495326 -4.67706 1.6469942 -0.31901824 2.442614 3.375103	Valienone 7-phosphate is a hydroxyalkyl phosphate that is valienone carrying a single monophosphate substituent at position 7. It is a member of cyclohexenones, an enone, a triol and a hydroxyalkyl phosphate. It derives from a valienone.
19773	0.855665 0.27986363 -0.8448302 -5.8986273 -1.0252249 -2.759326 -0.95445776 2.1365383 -3.5579698 1.5119009 1.8289925 -8.954138 0.5977835 2.0187573 -1.4468337 -2.7227092 -2.413697 -1.6697705 -4.0761 0.49772057 -5.81294 -2.18556 -1.8649154 -5.9879727 -3.0522034 1.405797 0.7331082 7.635853 -3.5346885 -3.477434 1.1919674 -2.8145583 -3.6336954 4.140996 6.048484 3.332081 -2.8931115 2.9938116 -3.2142992 3.1252196 0.77080566 -4.1505346 -1.2381095 -2.6685052 -6.692295 -1.197896 -0.29136887 2.0687761 1.493962 5.3209605 2.669876 0.32638338 1.538839 2.989097 1.4406135 -2.7552469 2.3948178 -0.6730964 -0.43961763 -2.691776 -2.3842952 -7.4961486 3.809753 8.77046 0.93330574 2.0115237 2.603512 0.6881437 0.46359438 -1.0713654 -1.3187433 1.7963865 -5.650294 0.7340828 -2.0454533 -0.22644246 -2.0541844 4.7748303 1.6510158 3.1175199 -3.6740792 2.7865598 -0.7425861 4.4752817 1.831222 -2.731829 3.1729255 0.042134337 9.212812 -2.0016878 -0.48468035 1.5696803 1.0015905 -1.6230893 0.06645761 3.719038 -1.4013205 2.6456413 -0.10405904 3.451423 1.3390857 1.9995862 -2.1286786 -0.7320894 -2.8375251 2.0012515 -2.1026053 1.835977 -1.0654954 4.8108196 -3.3148448 -1.9444493 -6.103515 -0.6220708 -0.6850961 -0.64685327 0.3350005 3.5051818 2.699733 6.066941 4.753589 3.2573068 -2.4475832 2.261613 -0.2502395 -6.5484624 5.3428917 7.094642 -0.7142669 0.36419725 8.869998 -3.3314035 -4.9634004 2.4863777 1.4127451 -1.9476625 -0.111658394 2.7330549 8.453985 -1.4864776 -4.819817 0.09744718 -1.7278266 2.6942134 3.3156466 -9.066708 -1.8234874 2.6452556 -3.61214 0.64556515 -1.9042068 -2.061485 -6.8592267 4.5774374 0.6802632 -2.796589 1.2287045 4.6663675 5.3367414 -0.5091431 -3.394434 1.2701721 -2.1053696 -5.937305 0.7022499 0.06243182 3.2800798 4.22679 -2.7269511 0.9620278 0.2002326 7.027202 -2.4600077 2.087963 -3.1504564 -3.7655687 5.5707827 5.2820454 -8.011781 -10.43105 2.4102635 1.101787 -1.5129566 1.7432595 4.585548 2.663906 -1.6931386 2.8991375 2.4022021 6.6869764 1.2280153 7.4973993 -2.3959424 -2.9431639 1.0844651 -1.3429449 0.7018428 2.9330146 2.157082 1.585288 -1.0356791 0.7827335 2.2944887 4.1182446 -0.38429978 -2.7914357 1.6460836 -0.64186895 2.0244143 0.9502388 -0.7810879 -2.3499196 -1.1784359 -3.0542874 -1.7293568 0.64941967 -1.4044435 0.20982176 3.0212061 -1.1141808 -2.265066 0.5253969 -3.0025084 1.6147679 -9.554315 1.116993 -3.017743 1.7456641 -3.6791437 4.546051 1.3963053 1.2040943 -2.8751276 -3.5969038 4.829656 -0.62830776 4.5070004 -0.72894335 -0.8247507 -0.781886 -3.3585956 2.2188127 3.4772658 -1.3114955 2.3993697 2.1650996 -0.8078744 -1.8229258 -3.4222183 0.64537287 2.548122 0.027804077 0.4787268 1.9901844 -0.50789946 -1.9766377 2.0191987 -0.56246686 -1.9276072 1.2600834 1.2511883 -0.70571876 -1.9420246 -0.010917366 4.2293386 3.2818794 1.8840842 -0.8209658 3.5915582 -0.8373096 -0.13721319 -5.142647 -0.67921185 0.26392925 3.8249023 1.4627998 1.4159945 1.8641814 2.8401227 -2.5027337 -5.102018 1.3668679 -1.4896629 2.3017676 5.284109 1.4785955 -1.9886041 -0.65411836 3.130424 2.2860632 5.0755844 3.2880561 3.7487009 -4.517321 -2.1437955 -7.3941483 0.19779459 0.76725686 -0.2783345 2.6592743	Farnesane is a sesquiterpene that is dodecane substituted by methyl groups at positions 2, 6 and 10. It has a role as a plant metabolite. It is a sesquiterpene and an alkane.
443402	4.7412925 9.547514 -2.030696 -4.033481 -5.6517825 -6.248967 -10.196647 -2.5807781 -1.3988988 2.2582836 8.723553 -5.937539 1.7588348 9.503626 1.0813929 1.2711581 8.780976 2.8154435 -6.141137 5.000016 -1.468229 -0.06842543 -4.2676 -4.5448112 -4.0831413 -4.386085 -1.0581585 12.069652 -3.7917316 -4.702672 1.1516596 -2.9514356 -1.3483034 5.9691634 4.758829 1.3305079 0.45255092 5.1332607 -0.28555062 -0.24940005 -4.1349006 3.500365 6.6383915 -6.9009438 -0.99590933 -4.859563 2.868303 -2.698275 -2.1492934 1.1520594 9.239232 -4.093834 0.9016223 2.563549 -2.1022305 2.3881536 -1.269555 0.29747826 -4.6087103 -0.8714988 3.313333 -3.3388216 -4.5734844 11.184377 -2.1846023 -0.21624124 -0.019112386 2.9147182 1.9537768 0.27867484 -2.9536705 4.1733584 -4.768152 -1.1737201 2.3823168 -2.8350432 -4.6507373 12.325249 7.837523 11.478625 -0.94658023 -5.014188 -1.1762962 8.791653 1.654432 -7.2456136 1.2109663 -3.578563 13.070472 -4.668896 -0.13360916 -2.3522553 -3.238346 4.005679 -3.7537177 7.404091 -1.696262 0.9509446 -6.128864 -1.2058457 -0.5360681 -8.683622 -7.409594 -2.1164553 2.8220758 2.7229915 -0.94253534 -12.229642 -3.1744156 7.6351557 -1.3049607 -3.4670901 -2.9564772 0.2036262 10.891881 -2.4978583 0.30332404 0.10612095 3.201505 4.7357545 0.39277154 0.039336305 -5.628905 -0.9338316 10.139924 -11.694464 10.515141 4.7604914 4.043461 6.808101 3.0924911 -1.2717057 -13.457297 5.6182795 8.829806 3.9822338 0.1245215 0.9172933 6.223577 8.436626 -4.4540353 -1.7596259 -0.81263995 1.186141 5.4458785 -6.3625946 -6.0012035 6.362151 -2.1710386 2.5615172 0.6244964 0.35553867 -11.0356245 2.058295 1.9333359 -0.5123805 2.7406309 3.440995 6.048832 -5.5578017 -4.7043724 -0.5451305 -8.075792 -3.9788177 -3.09392 -3.6489491 12.883019 6.0901856 -7.9283853 -2.8906095 -0.9322146 3.9619029 3.842329 0.21595451 0.2538895 -2.0228727 2.2805648 6.9332166 -5.964649 1.3793066 2.3979523 0.2304841 -7.4899216 -0.3260693 5.004921 -2.9786365 -8.5270405 7.1207595 -1.221295 3.276758 9.533402 3.2724168 4.2450967 -5.996821 -2.7598608 -1.177398 9.087046 -2.1529248 1.5674888 2.6413097 2.4239924 -2.3300376 2.928915 6.4058723 4.743549 4.6776686 6.4609222 -1.3403747 4.4308414 7.8267655 0.31035474 0.8227968 -0.9138001 -2.6167536 5.56537 0.34941134 -1.1099133 -2.960278 1.2210791 3.1628594 7.589825 -7.9283266 -4.472634 -4.5412207 -7.398912 -4.8044467 2.6787806 -1.7158536 1.5196968 0.8614216 3.7782652 6.7322993 2.4242904 -3.869193 2.9720793 3.9999812 0.13662553 1.2008002 -2.3411741 -4.2441554 -0.10614308 -3.3395748 -6.3017983 1.3139837 -7.115319 -5.437656 2.0554893 4.8020973 -4.8315454 0.010794356 6.3647275 4.842333 2.571148 -3.2792926 -1.9299045 4.637901 2.5361633 -4.944413 2.37974 -4.91828 -3.723869 -1.4528406 -6.555479 1.4143915 -6.968506 -2.4967222 -2.677915 -0.33936828 4.405377 1.2519274 1.8703792 -3.4692633 -0.6308515 12.463491 8.833812 -5.389633 -0.32622218 2.4463596 -5.640743 -4.657026 -13.227785 -5.752722 -8.919841 5.064085 3.6541967 -3.76101 -0.43784374 -1.7797275 4.930708 -2.6541705 4.087869 0.8097251 13.009588 -2.4331772 0.81783974 -9.633821 0.8194456 -4.452414 0.080568984 7.842213	(-)-echitovenine is an Aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted by a methoxycarbonyl group at position 3 and by an acetoxy group at position 20. It has a role as a plant metabolite. It is an Aspidosperma alkaloid, an organic heteropentacyclic compound, an acetate ester, a methyl ester, a tertiary amino compound and an enamine. It is a conjugate base of a (-)-echitovenine(1+).
2808383	-3.08912 7.9535027 -5.1710653 -3.6610868 4.256165 -8.687605 -14.271915 3.6774988 -5.2903843 4.1745872 11.274744 -7.008488 0.9373405 9.148358 1.4837353 -2.3453703 4.3909764 0.23792982 -15.294766 7.3487916 -12.311967 0.22271807 2.4913034 -9.026567 -2.2853894 -3.3560023 0.14506018 8.198059 -3.0285904 -5.7892694 -3.8235345 -0.65567815 4.44931 9.21428 -2.150119 7.4242864 9.478981 3.236844 0.94183695 -1.0894654 -4.9707904 1.6535791 2.7510216 -4.400293 -7.9977036 -4.8888187 11.678933 -7.325614 -2.897644 3.3971107 9.230545 5.9618616 7.7090545 3.177375 -2.176464 1.6400337 -3.9770186 -7.8306704 -8.275356 -2.203454 3.7822042 0.5955615 0.49631846 1.8892463 -3.0508347 4.806841 2.4739332 1.4441442 1.9733601 4.9219055 -0.8368788 4.036814 -0.55978215 1.8539017 -5.2973948 -1.2868333 -5.1857038 7.0234466 13.328 9.043313 6.161072 -5.0139523 1.1479527 1.5062419 -0.79093295 -3.791912 0.31143013 2.5335634 14.178534 -2.055202 -6.1262884 -11.475038 0.0007426217 3.5600579 0.8809546 3.4548612 5.8367577 -2.3925974 -8.6673 4.214921 -3.001994 -2.034112 -5.2146544 -1.8264512 1.0586094 2.441262 0.19561577 -3.3550737 0.86184037 7.326469 -8.220594 -5.225648 -3.5395832 -5.718615 3.594512 -3.0921655 1.5783943 4.823255 -0.2592734 7.555046 5.178936 -7.893175 -8.810412 -5.817453 7.6826673 -6.9257226 11.477607 8.134875 3.7266648 5.9074826 9.2451725 -2.6890578 -12.958023 9.153331 8.879059 5.804767 -1.0189165 -7.5787487 3.1874804 6.689269 -1.3323678 1.0374745 2.6755931 4.913405 14.660301 -13.691797 -6.9106793 8.523354 -9.12862 2.1943297 10.492968 -8.957714 -8.172355 3.4860928 -2.575837 -2.5634117 6.163258 2.6726437 1.5030581 -7.171488 -0.21878539 -2.9442492 -9.715533 -0.31859577 3.2673206 -7.775635 17.460276 3.9769695 -8.689529 -4.340642 0.14299533 -2.2755895 12.493515 -0.7035108 8.426838 -7.1091413 10.573166 0.6070524 -6.5225053 1.0814478 12.839157 2.8064892 -4.8818383 -2.2766013 8.734793 2.5483844 -11.102288 4.9872413 -0.1896036 1.8330212 16.543425 1.3340769 0.35598814 -6.2553134 -4.0304456 -5.1130977 4.402795 -2.2165048 -2.2275949 1.0202641 1.8767644 -12.283929 2.5633972 4.9484057 -0.08698647 6.1972632 -1.0262403 -3.0139418 10.828064 7.06607 -5.6190724 9.6776705 4.331763 6.495594 9.545785 5.4609623 -5.5761724 3.9438589 -5.2749214 -2.3202102 5.3070087 -12.83016 -12.994694 -5.517337 -9.781565 -0.26179725 6.5540924 -3.4223163 5.3059425 -2.880665 4.298026 17.677649 2.7241068 -3.912668 -2.1308978 4.7732134 -0.82565147 4.1955223 1.2006233 0.36119258 1.6114132 -5.6209702 -3.5738647 5.671427 -3.2403753 -2.6607912 11.568799 1.910512 -9.86202 2.7416277 3.765674 10.74883 11.704218 -3.5487328 -12.452758 -0.25030312 4.055341 -6.0440755 1.9746764 -8.1164 -0.8896063 0.33717072 -6.0626855 4.091765 -8.355264 -5.6198134 -2.2901828 2.1237454 2.2570593 6.1329136 5.420921 -3.3539488 4.786366 10.879592 18.65558 -9.297459 3.3907619 4.9416866 0.4808486 -1.555506 -12.196419 -8.169928 -8.820412 11.502669 7.4480863 -2.3150132 4.658895 -7.4998407 3.515922 0.3492104 7.9242525 2.9464266 9.992798 -6.410929 5.078034 -7.2199564 0.9778862 7.914808 2.513104 5.686343	Ethyl 1-[4-(4-chlorobenzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is the ethyl ester of 1-[4-(4-chlorobenzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid. It is a member of pyrazoles, an organofluorine compound, a sulfonamide, a member of monochlorobenzenes and an ethyl ester.
23676745	2.9625866 2.2151136 1.1832894 -2.4158006 -2.5124571 -3.5900035 -2.7721314 0.74157935 -3.152464 2.7417266 6.0869284 -1.6729449 3.0014462 0.7437366 0.64666677 -2.8350081 2.1788988 0.79666173 -4.205759 1.9626713 -1.0004722 -2.6107175 -1.0013962 -3.0057976 -2.85652 -0.16964954 3.3201795 4.365102 -1.692202 -2.5964437 -1.495316 -1.8176011 -1.0268832 1.5393016 5.1227403 1.9784398 1.089694 0.44281232 1.6763237 1.7640963 0.6069075 -0.8842865 -0.15588897 -0.14711094 -0.12920067 2.0043163 -0.08897164 -1.3659027 -1.221681 -1.687178 3.7277932 1.0000476 0.5309767 1.9615244 -0.54885775 0.056729093 -1.6823498 0.19101986 0.43943915 -0.9897139 1.1447393 -0.20174716 -1.6061921 1.5472512 0.0789803 0.84621185 2.0397353 1.0293503 2.5720005 -3.3033652 3.5573635 0.15366848 -3.001725 -1.4004352 -1.7224207 -1.2247697 -4.0956073 2.104942 1.494206 2.4539495 -1.2982686 -0.77533644 -0.854404 3.2223868 0.79618126 -1.2133067 -3.8828788 -0.501845 2.3294353 -0.22199318 0.4368381 0.9883569 1.7219765 0.81054044 -2.113103 0.6423113 -0.019662037 -0.7522378 -1.6634146 0.24765512 2.4192426 -2.1470437 -1.9895064 -0.95354486 -1.2357012 1.8160795 -0.6594508 -1.0284193 1.0540626 0.59212184 -0.33086008 -0.5643263 -3.568459 -2.3804252 0.8853998 -0.1631108 -2.5583684 1.9427422 1.4824862 2.440114 3.5434535 -2.326028 3.0681546 -0.435122 1.7719243 -4.760642 3.3258739 2.0255704 -0.9508331 1.4499415 1.1074969 -1.8204045 -2.8144374 1.7292215 1.9958639 -0.86411786 1.185176 -0.7998364 3.758611 2.2302892 1.0782104 0.27327746 0.5014036 1.5880601 2.717505 -5.015552 -1.3171693 2.6758013 0.28932443 -1.7666969 -2.095378 -0.20492673 -2.37301 0.5466807 1.9796461 -1.696587 -1.1001695 1.6040425 2.9992898 -0.91921157 -3.51896 3.3256106 1.4552126 -1.3081833 2.9768114 -1.4126592 1.533936 4.4359827 -1.5893576 0.54281807 -0.91420853 4.128403 -0.17020431 1.9695876 -1.175762 1.1398157 2.7915294 1.4076028 0.73549557 -0.5578577 2.1781962 -0.17694508 -3.8697155 -1.6093116 0.13732658 -0.6720971 -3.8555732 0.40902257 -0.43157557 1.2640222 2.1334817 3.7959533 1.6948342 -0.45195344 0.83503544 2.573556 4.51463 -1.13462 1.8593285 1.1811898 0.45083758 0.72163147 0.1970008 1.1698298 -0.9480549 -1.6370549 1.6901176 -2.2016006 2.1254697 -0.8689536 -0.9737209 1.0042931 2.5432098 -1.4238797 2.891472 -1.932064 0.35353047 -3.2757785 0.6438201 0.368226 0.71019924 3.044549 -2.2488563 1.2286918 -2.7486951 1.5068738 -0.87395346 -0.49229464 -0.2858281 0.9809147 0.9963659 1.9495116 0.9613166 -0.5866281 0.94548243 -2.0489664 -0.55980754 -2.8869932 -1.8714317 -3.064438 -0.86091447 -0.69751704 -0.9909313 -1.7079706 -0.0944326 1.6197468 -0.8293981 1.5970293 -1.6623211 1.6329069 1.7787067 1.8244157 -0.059467852 0.18340018 -0.0032214224 -1.5145179 2.657029 -0.5224713 -1.1227924 -2.5069664 1.6934214 -2.055056 -1.3520883 -1.6863668 -1.5198839 1.854963 3.4685874 0.5284213 2.3097436 -0.13666219 -0.5244808 -1.3152044 2.0855134 2.486132 -1.3654879 1.809466 1.6319832 2.2386427 -0.2723927 -1.1608859 -3.8617356 3.3612576 -2.617868 0.75566465 0.9091907 1.600347 0.53894454 0.034160107 1.2652633 2.619303 3.1144857 1.5092039 -0.4418587 -0.32475996 -0.031265255 0.022660766 -0.96997434 1.1998043 2.0972545 1.1613309	Potassium sorbate is a potassium salt having sorbate as the counterion. It has a role as an antimicrobial food preservative. It contains an (E,E)-sorbate.
54682938	1.5464714 9.176439 -7.595776 -6.3969555 -5.200101 -7.663312 -6.1262803 4.6801176 -2.2542686 6.952343 9.820754 -11.695614 -1.5198615 12.109925 4.7685986 -1.8995279 12.377924 -0.39515775 -18.113657 5.3985367 -3.007682 -11.157188 -8.573588 -4.68924 -1.3010213 -0.69320035 2.0590193 13.972374 -1.9868889 -10.8003 1.3584595 -1.9877104 -1.1785575 9.937308 8.311346 2.68699 -2.520342 7.8071046 -2.6498432 -1.1100394 -7.4644237 1.6993449 6.9256554 -9.439961 -2.0711799 -0.5688355 5.223306 -5.1963797 -2.212019 7.173688 9.143922 -4.328265 4.2604947 2.7904506 -1.1609386 7.0752635 -6.789155 -0.2520995 -5.207899 -2.3996353 2.4211497 -3.7738485 -4.080259 11.667349 -6.1075783 0.5457693 4.902089 6.80921 -3.436325 4.506684 -0.38844237 -0.26550853 -8.0610485 0.8835416 0.5861715 -5.860899 -4.4351096 13.507364 11.003129 14.118282 -4.5484457 -6.63705 -2.3006997 8.948569 3.6189132 -6.483936 4.000732 -3.4757848 14.697859 -8.113879 0.63412774 -1.953224 -4.735804 0.36380804 -5.139758 7.182579 -0.94404656 0.6855624 -5.7446632 0.45250848 2.6910417 -13.603928 -14.068234 -0.7257317 9.765645 3.3393424 -2.3706274 -6.3907113 -5.446755 2.5103395 -8.292758 -0.24282824 -1.7253913 -3.2979736 14.058177 -4.898169 2.30296 -0.5725168 2.1308205 12.120134 1.8958522 0.29775536 -8.968703 0.677225 8.382319 -12.264005 10.196738 6.890181 -2.986085 7.5630703 8.462639 0.36409664 -16.819904 5.8561993 16.88879 5.2505965 3.7688158 -1.8002323 9.459745 10.929242 -5.205176 -2.7760515 -3.0615747 4.305572 8.247644 -5.544839 -7.637223 7.021719 -9.023745 -0.63688487 7.3904014 -3.35846 -17.89053 4.608508 -3.4487424 -2.1798844 10.431118 3.216063 0.97230166 -9.098544 -5.589906 1.337008 -9.156744 -4.083653 1.1580677 -8.0918 20.756071 9.014901 -7.9304533 -7.282026 -2.4609303 3.7957304 8.545557 -1.3036041 -1.9628983 -2.6367342 4.5804753 5.1205254 -7.8295527 4.3735304 1.9481728 -2.214366 -13.273502 -2.348336 3.839577 -3.77794 -7.720581 7.9792576 -1.4948605 1.8214128 8.167942 4.323815 4.168922 -0.9170322 -4.8718367 -0.2922753 9.473086 -2.4620345 0.8857336 4.1058125 3.8691978 -11.094127 2.6858191 7.98923 4.06653 2.1806073 5.9065466 -1.8494302 5.5785084 7.2508616 2.311605 6.8611736 0.73958385 -4.634348 8.088008 0.5796349 0.39349616 2.6548448 -1.487978 2.5832655 3.551844 -10.279394 -4.1439757 -0.25778252 -6.6637974 -5.987142 3.050979 -4.408138 0.859118 -1.5971276 3.8252654 4.15178 2.346266 -1.2849336 -2.0358367 3.78651 -3.084728 -1.686758 0.018855318 -8.527849 -2.5985272 -5.9635425 -10.242318 1.4205167 -4.8659854 -5.7926545 1.5687658 3.2231908 -3.234974 -2.227131 9.654214 4.437139 0.90844375 5.889331 -3.1102552 3.9943533 6.0227118 -6.950174 4.311549 -5.130344 -2.7077913 -7.287405 -6.9474254 2.4045374 -6.2699347 -0.49221328 3.614192 1.2475214 5.5789666 3.40442 2.8053317 -3.6526241 -1.3760784 15.42084 11.088637 -5.1295743 -0.972956 7.22772 -2.4499087 -6.8027954 -16.80639 -8.700586 -4.5494633 7.293552 5.035541 -9.462192 -1.3501377 0.39502066 11.45657 3.375533 2.1724815 -3.9715748 14.808777 0.9710322 -1.6755128 -13.634501 8.358889 -0.38543022 6.087593 9.202539	Rolitetracycline is a derivative of tetracycline in which the amide function is substituted with a pyrrolidinomethyl group. It has a role as an antibacterial drug, a protein synthesis inhibitor, an antiprotozoal drug and a prodrug. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone.
16887	-1.9524671 9.640414 -7.4700046 -4.9853306 5.3256335 -21.57364 -17.438646 9.617719 -12.491047 16.101265 21.02473 -18.556843 0.12831923 16.39522 17.981382 -12.831387 -0.043895602 1.9498589 -24.21611 8.312084 -18.994694 -9.146641 1.0263911 -12.113677 4.825514 -0.9613143 -3.5614715 13.567177 -9.808525 -14.107484 -7.378739 -6.2293224 0.25666612 11.213075 -1.7353456 11.524967 -0.051753394 11.706483 0.10953795 -2.0463228 -5.6662183 -0.5809283 7.3092084 -8.6071205 -5.7005324 -1.5787798 21.795315 -12.1845045 -10.313131 12.768129 18.877213 2.8848205 16.479301 12.898719 -3.6633267 2.9670658 -11.875213 -10.01918 -13.161726 -2.4691772 8.215007 -3.782853 -4.0651536 -2.3692508 -5.2204447 5.6030607 3.9872828 2.0530486 -2.574863 5.8331933 3.9981523 -5.0040765 -6.0031557 3.0116022 -7.4226513 -8.868541 -9.209858 15.111884 21.967216 15.961415 10.496717 -10.340026 -1.9717563 2.4649093 -1.2621218 -4.2365856 -1.1169302 2.2044625 17.357395 -1.5294694 2.4717212 -10.825808 -7.044352 -0.88293546 1.7887834 6.0652447 11.415667 -4.6156206 -13.699919 3.8920937 -14.494454 -6.9461136 -15.394295 -0.042594388 6.756071 1.0425241 -1.1243944 -13.3933 6.499992 6.134369 -24.02679 -4.2386217 -8.414437 -7.8993425 11.986102 2.1780062 9.458252 2.79026 -3.5115445 20.891241 14.478924 -7.47435 -13.29704 -11.586189 21.048794 -14.063597 14.47743 10.543267 2.6137042 9.028849 15.789765 -3.8299825 -13.059173 4.4763737 8.994406 7.7770247 4.596319 -15.377529 2.3465204 9.318988 -11.378554 -1.4759061 0.08950602 3.25817 25.819223 -7.6371737 -5.562462 4.9503536 -9.114448 0.21259251 22.298042 -21.271494 -19.354216 -2.1928859 -7.615546 -2.3382535 9.168243 -3.1074915 1.8510851 -7.9830203 0.42570576 -1.6439167 -14.379731 0.42554313 18.27373 -7.7683964 19.435993 8.364886 -14.407282 -6.8480177 9.654454 2.9492745 15.052048 -0.3374244 9.713983 -4.948518 18.129438 6.0549216 -14.193013 -0.34016544 15.271287 12.2006035 -14.912636 -6.991468 7.3780775 4.677103 -18.468426 14.594509 -0.41542482 1.9323819 16.55308 4.079055 1.3768098 2.4381695 -13.942392 -10.58079 13.266186 4.3580265 -3.5458353 -1.8464117 -3.7729688 -33.369606 7.4956837 10.942271 2.429183 5.486641 2.3530872 -3.9512477 14.185917 13.48723 -13.872506 21.46662 6.124441 3.938812 14.328121 0.13984029 -4.7546434 3.8006964 -5.8719177 -10.325807 0.8840741 -21.539099 -19.126339 -4.3610587 -12.659383 -5.0885267 18.605347 -4.5281043 11.027217 -7.5168824 8.252301 28.495274 4.737146 -4.880464 -3.0121462 3.736505 -1.4381117 0.15848568 1.1035997 -6.1109715 2.345905 -11.251753 -7.8175464 3.459525 -8.980311 -4.306856 17.589247 -2.4272707 -13.608305 5.1087103 2.1709027 17.438951 13.5777855 0.4830012 -14.348526 -3.3006113 7.847625 -5.3075585 2.3276696 -17.54222 4.4162693 -8.246117 -7.3463964 10.243608 -13.246992 -5.2494216 -4.2486014 4.2441893 3.2442636 17.352182 6.7586455 -5.8811283 3.5366478 24.735506 27.22221 -12.123271 9.910821 11.810298 9.867248 -5.412402 -17.89732 -17.598986 -10.618151 20.798084 21.548119 -8.918624 16.374601 -4.1779723 14.772573 2.8716593 12.245766 2.1346629 17.046358 -6.4925838 5.4767723 -8.6799965 5.3572183 4.884553 8.710896 9.85019	Fast green FCF is an organic sodium salt having 2-{(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene]methyl}-5-hydroxybenzene-1-sulfonate as the counterion. Used as a substitute for Light green SF yellowish in Masson's trichrome as it is less likely to fade, and is more brilliant in colour. Also used as a food colouring agent. It has a role as a histological dye, a fluorochrome and a food colouring. It contains a Fast green FCF(2-).
91972206	3.4855535 5.412811 1.0793676 -3.7040834 -1.4383372 -4.3090763 -3.5648677 1.8620659 -4.79002 3.5972733 5.3811016 -3.4679973 2.1414754 1.3955605 0.4809998 -3.0325608 2.5999537 1.5651537 -7.310257 2.487191 -2.9692438 -3.789177 -0.60140175 -4.8360176 -3.1353216 1.6821828 3.4378726 6.1024737 -2.6673648 -4.60367 -0.8919871 -3.2398705 -2.3059278 3.2407231 6.7435217 3.6556535 0.31779996 3.184097 -0.3439265 3.3469844 -0.028503895 -2.505407 0.26074994 0.32228673 -3.8446271 2.5870442 -0.09529999 0.27049044 -1.2999328 0.9032682 4.3535733 2.8894134 2.870315 2.9580338 0.21744281 -1.62927 0.028681219 0.11547683 0.38757935 -2.653231 1.2090815 -3.8537364 0.17076154 4.2169375 0.90659386 0.7278031 2.2153547 -0.61852074 2.436181 -3.8754873 3.3526182 0.16537246 -4.248421 -0.3090365 -2.1367488 1.1389923 -3.0202801 2.9495683 1.3726908 2.1440835 -2.5405111 -0.5654256 0.37816674 4.7554026 0.84873754 -2.0340075 -1.9080216 0.108178124 4.1467905 -1.7858537 1.1703694 1.4893876 2.2058108 -0.38312772 -1.2117786 1.940281 -0.44572496 0.081723444 -0.42536834 0.46794814 2.6789124 -0.46422774 -3.0240836 -2.1417003 -2.6570933 2.3225396 -1.9034725 0.73185146 1.1555786 2.5563667 -3.252428 -0.96692055 -5.7091494 -2.1820364 -0.06729201 -0.017900907 -2.663225 3.3525157 2.99811 4.2569733 6.191787 -0.85420454 1.2857275 0.32098484 2.8735714 -7.19836 4.6703277 5.853721 -2.2743793 3.0113614 4.8043766 -1.872611 -2.8426735 1.4854071 3.7509868 -2.8759992 0.5937905 -0.38329387 6.972281 1.5934584 -0.9503707 0.19522522 0.63268995 3.1688833 4.5383396 -6.844862 -1.1538539 3.34814 -2.226091 -0.5324531 -1.3920215 -0.8764095 -5.4763947 1.3954197 0.55274093 -1.0504384 0.5174134 4.011293 5.8956957 -0.96745074 -5.7898364 3.9040055 0.43519747 -3.0915067 3.8136365 -1.4755545 2.4085124 4.12585 -1.8585926 2.5564988 -0.65473044 5.6267133 -0.035238348 1.8689902 -1.5344136 1.8494895 5.7425385 2.5261319 -1.7174792 -3.8298717 1.9420512 0.80425406 -4.4346323 -0.11991231 2.6656542 1.2016277 -3.3036385 -0.37983406 2.0118973 3.50212 2.529757 6.450379 0.765963 -1.4003286 1.2301171 2.8982399 3.9469383 1.1457696 2.669814 0.18856852 0.23462436 0.7716375 0.61370075 0.62166554 0.7969554 -1.2586356 1.0357219 -2.2756624 3.1557174 -0.0808074 -0.5742901 0.9955405 2.9824593 -2.858924 2.2489872 -2.1305594 -0.37082458 -3.8785896 2.2511857 -1.2832732 -1.0091224 3.9306746 -2.0019848 2.7252066 -6.8262625 1.4975178 -3.087423 0.3591808 -2.0579202 2.2129393 1.7094396 1.4862293 0.42043513 -1.9401908 2.721311 -1.6670592 2.8373742 -2.7298474 -2.999311 -4.2281036 -1.1171458 -0.33565748 0.9844919 -2.6940925 1.8260603 2.3486915 -1.9545603 0.76669407 -2.7312968 3.3147554 4.343633 1.5170391 -0.1937094 1.5999787 0.7991195 -2.7642174 5.1686583 -0.43440542 -3.2180479 -2.3280122 3.3126972 -3.0467176 -1.5565331 -2.2552989 1.0505025 3.1483989 3.884675 -0.9393288 4.233284 -1.0037028 -1.1724832 -1.1046647 1.129569 1.7150948 0.8247964 4.202447 0.8103962 1.1753225 2.0535927 -2.083599 -4.044607 2.9473395 -1.9116815 1.4661107 4.170054 2.4822955 0.9081125 -1.3449224 3.2497647 2.4097621 4.4582195 1.665139 2.5816314 -2.1396663 0.01954025 -1.9986044 -0.66890967 1.4715885 2.054559 1.1302061	(4E,6E)-3-hydroxydeca-4,6-dienoate is a hydroxy monocarboxylic acid anion that is the conjugate base of (4E,6E)-3-hydroxydeca-4,6-dienoic acid. It has a role as a metabolite. It is a conjugate base of a (4E,6E)-3-hydroxydeca-4,6-dienoic acid.
22053309	2.2204902 2.312119 0.08879264 -0.6965693 -2.320238 -3.7088282 -0.64140326 -0.16990224 0.3275895 1.5128269 0.6744691 -0.45421147 -0.9193356 0.50167334 -0.6978704 1.0338591 1.8482032 0.31489995 -1.4735434 2.972133 -3.1062126 -2.0872135 -1.823377 -2.7606204 -2.383768 1.4812622 0.98411894 1.624437 -0.24507213 -0.31874612 -0.7659863 -0.12119928 1.3369985 2.9659286 3.7445621 -0.12764242 -0.82265306 0.6373426 -0.17242268 1.5044806 -1.9153911 0.62758684 0.9226579 1.2450253 0.14551358 0.30367163 0.29237476 0.34939963 -1.150435 1.5858022 1.9420083 -1.4158249 1.6273636 0.53304213 2.11516 1.1162814 0.28887203 1.154436 -1.8830333 0.37576348 1.1361324 -0.36657205 -0.7268611 2.3745244 -1.7964424 -0.7845521 -0.011175394 2.443029 -0.06840289 -2.074918 -0.06116938 3.724951 -2.785712 -1.985412 -0.1705207 -2.7424164 -3.3587222 1.2528809 1.3772212 0.81356907 -1.5078884 -2.9218156 -0.61074024 2.026763 1.5437237 -1.796551 0.7410379 0.64644146 2.1343913 -1.0253643 0.5025242 0.20986828 -1.8500481 2.162259 -2.3935115 1.4493821 -0.20028637 -0.9265659 -1.2510108 -1.553346 2.157483 -3.0116968 -2.8282092 -1.1229495 3.356609 -0.45075506 -2.3339047 -1.4544826 -1.6144222 2.7252493 -1.4333177 -0.34106243 1.1722386 0.023725688 3.742014 -3.503288 0.7287807 0.43988708 2.659002 1.3530279 1.6205907 -0.56255776 -3.1245456 -1.8695939 2.8193274 -3.070284 4.5842457 1.804078 -1.3402779 1.6597376 1.0466862 0.59959084 -4.1156464 2.6735563 4.4997854 1.0493492 2.8129764 0.014434367 3.3470953 2.8069477 -0.98177934 -1.0504508 1.0127833 2.92715 2.65723 -0.6573867 -1.5866371 3.4696412 -1.1381369 1.2316949 -0.05611031 1.4895055 -2.440864 -1.6086507 0.44789848 -0.9117392 4.4923363 0.6817485 1.9990798 -2.20103 -4.273403 0.24966443 -2.7030602 -0.4658187 -1.6111914 -2.996813 4.713717 1.7798467 -2.4615629 -0.40577447 -1.255334 0.69156927 1.4068177 0.010892466 0.3049549 -0.45549595 0.8531765 4.1375365 0.8807287 1.2025528 0.0875878 0.28469872 -2.684269 0.59102416 1.1482977 -2.664153 -0.04060909 -0.96356654 0.83850074 0.6968051 3.8928726 2.7571867 1.618693 -0.7585932 -1.9659095 2.123087 2.3191926 0.034896895 -0.12352481 0.14805758 0.75384504 -0.3965387 2.1296985 2.7821054 0.52161074 0.8811576 1.1051841 0.58144706 -0.02639243 2.543315 1.3074985 0.24905533 -0.5158159 0.035594497 2.7311592 1.6968074 -0.5470286 -2.3429208 -0.9904203 -0.16361095 1.8388106 -2.5019534 -0.7910443 0.43188846 -1.9066174 -3.135653 -1.0784326 -0.47322625 -1.2333077 0.43530065 -0.67911637 0.35086146 0.31998706 0.6310964 0.5781374 1.0213336 1.8748626 0.41802365 -0.18411627 -0.78374034 0.5826065 -2.3501353 -2.1949115 0.02569545 -0.20652905 -1.0445073 0.71176875 1.73668 -0.24041128 -0.9807422 2.9433432 1.0562178 -1.6741922 1.479758 0.17671716 2.3281927 2.711667 -4.5442758 0.2762303 0.17580748 -2.423496 -0.4929577 -1.174943 0.21091032 -3.00699 -1.097462 0.44805783 -0.2421864 3.1481273 0.15631741 -0.7410945 1.2772768 1.01347 2.149061 2.490069 0.117650226 0.8336193 -2.3488436 -2.0564203 -0.9945582 -1.633561 -1.4396759 -0.4732644 -0.90831447 0.7721186 -3.5186098 -1.810447 -0.5974671 2.4989305 -0.11792196 2.0215445 -2.3693764 3.742138 -0.44023037 -0.99377245 -3.42247 0.23840663 -1.7731832 2.5411215 1.1731719	4-hydroxyprolinate is the alpha-amino-acid anion formed by loss of a proton from the carboxy group of 4-hydroxyproline. It is a conjugate base of a 4-hydroxyproline.
101868140	-4.3415313 8.162769 4.334712 -0.94826543 0.084291324 -23.578402 2.2414374 -2.2312703 14.421098 5.132692 -0.38343802 -5.886276 -12.194612 10.194086 7.0256 -2.6724074 7.211202 -10.723317 -29.568394 14.350024 -7.0387783 -18.524078 -12.824074 -5.2216415 -11.624298 2.3426063 2.167779 8.272159 2.2990725 -7.61548 3.6223488 -2.3232381 3.3232622 11.53259 21.338957 0.05561769 -6.4667835 12.345233 2.306964 -0.4439752 -12.849464 6.014103 -2.7804444 0.4999845 -2.9515653 -1.6075752 -1.0143107 7.477306 -0.16890231 25.892715 8.681199 -4.6441936 12.165686 1.0692407 18.720749 0.9499168 -5.0285254 11.87652 -5.0666327 -2.5702512 4.925558 -8.873157 1.056061 7.4905257 -7.4913483 -0.7150359 5.3664746 5.4568887 -0.3381009 -9.2918415 -0.0075547546 5.462545 -13.478606 5.556181 0.2045916 -8.356654 -21.469732 14.097872 -1.0978305 4.1404576 -12.712796 -8.430169 -6.628312 3.979767 7.113822 -3.5442798 10.169926 1.6376115 10.079928 -4.2441 -2.5096521 0.36105165 -0.0004891455 4.4057994 -2.1880667 -5.032167 10.123524 4.3847136 1.6362138 -5.2740846 11.916591 -2.1824913 -16.2365 -0.6580114 11.18721 5.945507 -1.6361887 -0.3208263 1.2130338 6.5530205 -9.3997345 7.1245885 3.958378 -2.44677 17.939964 -11.733883 -4.2048583 6.8512535 12.346196 8.658435 11.130644 4.402218 -12.90637 -4.16097 8.162683 -24.485731 20.481195 8.898395 -16.053349 10.2582855 -0.04931062 5.004244 -16.081589 20.78539 25.503353 5.6048617 6.268442 -3.7256691 18.997776 17.434452 -10.461669 -0.44101095 3.1076374 4.33232 26.062614 -9.427793 -9.61062 19.721685 -15.89834 2.6765232 10.0893345 5.1478305 -12.033399 5.727051 -0.3971574 6.7101927 21.768867 11.693705 23.903296 -6.232409 -22.761436 1.6960801 -10.05527 -0.6245138 7.389222 -3.3332744 33.7378 10.481611 -14.237149 -0.07996241 10.752186 14.682759 9.330972 -1.6505342 -4.0789337 0.18525793 15.303325 15.896748 -3.9343555 -2.8882809 -12.987998 2.7393074 -11.74348 0.191219 1.3498045 -5.386072 2.525443 -8.649386 4.2528243 -0.6864784 7.556733 6.307418 3.4741485 7.773814 1.8437562 7.955682 2.4462106 0.33061275 3.1196244 3.0545802 1.251636 -1.3768004 6.9760056 17.269041 6.1311893 -0.84429675 -2.8950207 1.6862967 -0.26087004 9.826509 2.0660295 -3.6362083 -9.448561 -5.468103 -6.595629 10.002768 -2.1882033 1.3700274 5.2944407 -6.89336 -2.333107 -1.5663487 -0.45569497 11.327915 -4.901184 -11.504331 -11.561252 3.9712408 5.5969253 5.750834 0.37890905 3.40232 2.9745197 1.3088628 -2.6744177 1.9745082 12.420924 -1.1562753 -17.105724 -7.848873 -4.150413 -1.2466439 -1.0943186 -3.1369267 9.871282 3.2118797 2.3957353 -8.3426075 -2.9682274 -3.7703543 4.1745834 3.8091853 -7.3501115 7.2899184 7.8731523 10.51634 0.1200742 -17.260519 -7.1545377 5.123801 -9.567999 -6.6914062 1.9960158 -1.4406587 2.510331 -4.5226893 8.009367 6.5882106 12.078561 -2.4291022 1.377528 -0.9974576 1.714043 1.3240671 18.105032 15.557496 -1.9743569 -7.6367855 8.816118 7.957325 -0.96173626 -3.2287722 2.2983148 1.7498543 11.621662 -10.658634 -6.900213 -4.8921843 14.702723 3.7773092 5.8012514 -7.497206 21.317945 -3.1857784 4.5662546 -18.176834 -3.7504084 -4.847259 9.537278 5.311978	Beta-D-Galp-(1->4)-[alpha-L-Rhap-(1->3)]-beta-D-GlcpNAc-OMe is a methyl glycoside that is beta-D-Galp-(1->4)-[alpha-L-Rhap-(1->3)]-beta-D-GlcpNAc (LacLe(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative.
19756	-0.9007462 5.2393584 -1.8219872 -1.6857805 1.683193 -4.3931246 -6.158642 2.599999 -3.2162962 2.034171 3.4507995 -3.6907148 0.7148981 5.9635034 3.2429233 -2.8523283 1.3596988 1.0847688 -6.7704124 3.4029114 -3.4041789 -0.8059728 -0.5532852 -3.3160365 -1.3201425 -1.5200148 -1.7128404 3.8690872 -1.1929853 -3.16511 -1.4786549 0.2283182 2.0998514 2.3467321 1.0241725 3.1350532 2.1849875 1.746327 0.27519366 -1.3121817 -0.12864184 2.6574895 0.93681437 -2.6440146 -0.7783647 -2.5621789 6.0465374 -2.657682 -0.25113204 2.1125267 4.676358 0.12698412 2.1365337 1.846802 -1.7698519 -1.5081468 -2.378281 -4.694488 -4.681691 0.8466303 -0.8730664 -0.10861437 -0.24275532 1.5086576 -0.7787906 1.8711687 -2.0203898 0.88837725 -0.4344273 1.4706516 -0.42233354 1.4831415 -1.5414119 -0.15522566 -1.8329228 -0.36662084 -3.4359133 5.7536387 3.0849442 5.03078 1.868691 -2.5575345 2.7889662 0.22966434 -3.166676 0.086434916 2.0532362 -1.3342355 4.2259197 -1.843013 -2.166819 -5.252953 -0.0978042 0.5520707 1.133787 1.0654616 -1.494006 -0.16145375 -3.5523736 -0.0047824234 -3.6479182 -3.4987488 -3.5214932 -2.314538 4.0171456 1.0226148 1.6628021 -3.3103328 0.8999641 0.30111307 -1.2697845 -3.3610241 -3.8302379 -2.0756845 6.24579 -3.7221065 2.934433 0.27569705 1.0568415 4.663681 2.015436 -0.86631507 -5.0870423 -2.0220509 6.6143155 -4.31893 3.9188948 2.7459037 0.7572092 1.5381061 3.618481 0.0032706584 -5.35356 2.0915806 5.5674143 2.5876453 -1.744951 -4.7331553 -0.085735895 4.841044 -1.9108273 -1.4845413 0.20332277 4.4530716 7.3893304 -2.305301 0.051500604 1.3571808 -5.6504 1.0946127 6.574131 -2.1819293 -9.953747 0.9311698 -1.1708338 -1.4070283 2.3245895 -0.34144378 0.5095274 -7.2256756 0.45132923 -0.14015134 -3.008699 -2.6360483 4.20312 -2.3762782 7.2888546 2.7573493 -1.0541843 -2.2371666 -1.2068155 -2.7213295 4.6909184 -1.2978235 3.068166 -2.7766314 2.4356878 -1.0112677 -2.6208599 1.1202037 5.2450533 -0.922637 -2.7041616 -1.179421 3.4519546 -0.8349414 -4.9039807 2.7455633 -1.1349705 -1.3776946 6.755099 -2.4934487 -1.7242627 -1.8589942 -4.3107886 -1.9493244 3.0670109 -1.0177125 -1.6557938 -1.3232062 1.275434 -7.2260027 1.4897707 2.956411 0.36409345 1.4034408 0.23160698 -1.1116202 5.324134 2.4474537 -1.0180454 6.4163117 1.8895125 2.0591464 4.7778893 2.267504 -0.7859339 3.2464085 -2.399777 -2.5892715 1.4833806 -9.114481 -4.190959 -4.2360697 -5.7612023 0.6436155 5.9613547 -3.9354715 2.3512106 -2.970013 0.5568471 5.724107 2.8571577 -1.7189676 -2.5079887 -0.20369087 -1.5461918 1.0751871 2.053119 -1.1250192 1.6615729 -5.3858147 -3.770258 -0.07257359 -0.72523654 -2.0875466 3.030986 0.25341696 -2.3581588 2.7751176 1.6567599 3.6651347 3.319683 -1.0030712 -3.0703247 1.0438242 2.2899806 -3.906572 -0.08067852 -5.088984 -1.1106633 -1.4937788 -5.307488 3.9101937 -5.978178 -0.06777735 -3.8245785 0.58487 0.30933565 4.239389 1.3641983 -0.69870925 0.8642272 4.9863896 7.895612 -3.139251 3.9008262 3.0708132 0.41786733 -1.1002071 -4.4944096 -5.5732036 -2.9092777 5.777074 1.8481529 -2.0394242 2.745767 -1.3011333 4.1290464 -1.3774791 0.10135816 1.5114048 5.035798 -1.9828049 1.840049 -2.2962294 0.23926269 0.79539514 -0.3348877 2.8095877	Fuberidazole is a ring assembly consisting of benzimidazole substituted at position 2 by a 2-furyl group. A fungicide used as a seed treatment to control Fusarium spp. in cereals. It has a role as an antifungal agrochemical. It is a member of benzimidazoles, a member of furans and a benzimidazole fungicide.
31261	-1.0121211 -0.1811965 -0.053961262 -1.6680864 -1.8155587 -1.8557825 0.19959511 0.98509413 -0.05713398 1.6776621 0.9840913 -1.078993 0.47570518 -1.3121405 0.17559415 -1.2230333 1.1140654 -0.9289038 -2.8678236 -0.1683839 0.0634948 -2.9715805 -0.85777277 -2.4072566 -0.30945164 -0.44050705 1.2032578 3.0245965 -0.6508334 -2.3697984 -0.47348872 -1.4918191 -0.012375504 0.63586867 0.64973205 2.0052354 -0.6177677 2.3935652 1.0347784 1.9406933 0.24509922 1.0692484 0.08626943 -1.1450747 -1.5821878 0.40125692 0.12391518 0.49160933 0.14601022 2.161144 2.1666484 -0.10055487 1.043664 2.0246994 1.8518966 0.15788631 0.16244522 -0.8801687 0.4389964 -0.9119188 0.018860966 -1.172231 0.62291366 1.3092656 -2.498215 1.4552661 1.5786567 -0.34519547 1.0456567 1.2208459 1.8742205 1.4936997 -2.9686978 0.24008444 -1.0827019 -0.63148737 -2.5698717 0.4854784 1.1056727 0.95943826 -2.2576358 -0.96658 -0.94615793 1.4301511 2.371263 -1.1934948 -0.3480192 0.14874695 1.2968228 -0.103863224 -0.7723813 1.0213014 0.9451361 2.2027273 -0.91724944 0.18385778 1.482401 -0.79013276 -0.29135734 -0.9120307 1.1532276 -0.97281563 -1.566253 -1.4126318 -1.6821977 -0.24844886 -1.3852446 -0.8555874 0.5325379 1.6987942 -0.4219927 -0.50301 -3.0671875 0.038726375 0.35200125 -0.25719416 0.5512373 1.9407899 0.07800592 2.0663946 0.3124987 0.23733523 0.8428832 -0.80420756 0.023339227 -2.4753451 2.959739 2.2391682 0.06474428 1.8518037 2.3336253 0.25963348 -3.6010346 2.7407753 1.9187502 0.54694545 -0.73786813 0.9593045 5.3817782 2.1716404 -1.3346763 -0.7228298 -1.9519331 2.1659958 2.5824795 -4.916386 -0.52598137 1.1489817 -1.4036288 0.33249393 -0.6017602 -0.41324562 -2.9479158 1.0828356 0.6784023 -0.18343368 1.7926602 1.3772254 2.8770826 -1.4942048 -3.5992913 0.63968647 -0.07610446 -2.7587304 -0.122571126 -1.1603458 1.7654521 2.7896066 -2.6104314 1.1138796 0.50223714 2.5870671 1.0878716 1.5525048 -0.5910518 -0.7228855 3.430585 3.5380473 -1.5158104 -2.2786055 1.2685633 -0.58366644 -2.7592688 0.8148224 0.58027637 0.70742327 -3.0503101 1.4405658 -0.021195408 0.5397066 1.699018 2.5588439 1.6662767 -0.63094455 -0.16635774 -0.36487848 2.2317095 1.1830826 0.6101178 0.58577865 -2.5860534 -0.85182226 0.28909785 1.7540014 -1.0213858 -0.9008659 1.2931328 0.19033355 0.45652008 0.9849901 -0.06867139 -0.38173985 0.5561395 -1.5394318 1.4290526 0.77884626 -0.98739004 -0.983592 1.3590965 0.91318774 -0.06979751 3.760466 -2.4801707 1.4909042 -2.5545533 1.6644512 -0.47000232 2.092095 -1.3968195 0.83584714 1.0776722 0.979877 -2.1526806 -1.7587599 0.56029797 0.77433527 0.74652904 -0.979094 -2.0801625 -1.133838 0.7949465 1.8744125 -0.22828254 -0.6468571 -0.0014496297 -1.0127219 0.27508354 0.4581927 -1.687171 0.099334575 1.795474 0.647188 -0.32151565 -0.039836258 -0.7547185 -0.6505823 1.1415744 -0.35744518 0.1914586 -1.0655088 0.21347116 -2.9817748 0.024789691 -0.7389085 -0.123098224 1.5333651 0.3984858 0.7779397 1.0731907 -1.3700933 -1.1817881 -0.52647114 1.6396004 3.0383947 0.6044517 0.04486543 -1.5518327 -0.42008248 0.033458322 -0.15728968 -3.6102734 1.7988243 -0.0054153213 -0.55459416 0.75193274 -0.9002782 1.2151022 -0.15130013 1.9903518 0.15230009 3.4441772 0.0024457918 1.0842993 -0.9760181 -0.14136079 -2.9366171 1.281438 0.1186045 1.4095874 1.7352495	Acetylacetone is a beta-diketone that is pentane in which the hydrogens at positions 2 and 4 are replaced by oxo groups. It is a conjugate acid of an acetylacetonate.
5281648	-3.1438832 1.9858693 -2.269661 -2.9882843 0.60531867 -7.792834 -4.7293515 3.4202824 0.37535137 1.0641688 8.056816 -8.657887 1.1029427 12.362876 8.5084505 0.45231357 6.7131667 0.6011076 -13.352367 4.845274 -4.287729 -6.896428 1.5861855 -5.423841 3.5220988 -1.0236367 -0.78920424 8.6529255 -3.776564 -1.9289749 -1.1962099 -1.3923675 5.1163664 4.4869123 0.68078184 4.3660855 0.6070205 1.7118237 1.918807 -2.3098667 -1.4844247 0.5171773 -1.5155594 -7.587166 2.556139 -1.2956545 9.612067 -4.2350707 2.9966202 9.44474 6.307098 0.590214 3.017793 4.5031276 -2.2194724 3.066844 -8.698177 -4.1595817 -3.266219 -1.9054143 -3.26808 -4.0555124 -1.7041698 0.770321 -0.27748498 -1.5735714 1.8723927 3.288678 -1.7637677 6.033537 5.1772995 -2.9942858 -0.31726304 1.1065153 -3.4247074 -5.5426373 -7.0933323 11.371061 8.741452 7.490636 0.94327754 -5.299654 0.22474311 -0.4886897 1.049336 -1.2976444 -0.5820441 -2.5987873 10.601439 -4.3360486 -1.2575948 -7.7580996 -0.6985424 -0.5619624 2.7112684 1.7619648 1.6883924 0.79279387 -5.6395836 0.31436864 0.41368774 -8.039321 -8.669457 -2.155256 6.561528 1.1997688 -1.1348342 -3.0793145 2.8527617 -3.5130057 -5.9256344 -1.4372602 -1.8552991 0.3330327 8.389023 -4.657299 0.15034047 -3.5731885 3.3991387 8.122041 4.746814 0.727333 -6.5682054 -3.7822292 8.244471 -5.7726207 4.252863 5.904002 -6.1109476 1.9288255 1.9119276 1.8278625 -8.252462 -0.7920114 11.535559 6.870595 -2.891132 -4.773588 4.534108 8.555989 -3.575826 -3.3920848 -1.8102214 6.4700055 11.118416 -6.3569016 -1.3594431 0.48382676 -7.1247954 -0.30455154 9.529197 -3.2294617 -15.767821 3.226287 -5.3354473 3.7154198 6.909785 1.9732296 -2.0337577 -7.8966722 -2.506908 1.3902309 -1.001694 -4.1050096 10.421929 -4.086679 12.456024 4.5904713 -2.1408932 -5.7983584 -0.8075368 3.222159 6.8755393 -2.8844757 1.4870584 -0.40411764 4.6422796 0.30859593 -3.9718888 4.6559124 4.5299215 -3.9019084 -10.477508 -3.6132605 3.626584 -2.9046688 -5.9797373 4.0520215 -0.098671146 2.5688138 5.5274487 -0.48065847 0.8489156 1.0699611 -8.775098 -0.05543667 4.2303348 -2.7216084 -2.6869662 -2.7642555 1.4924291 -9.638729 2.4996974 3.2775428 -2.3739657 -1.14363 -0.97375906 -2.3249614 5.453461 1.850353 -2.3818524 7.0675373 -0.19544098 -0.3713547 3.4435205 0.73697466 -1.650902 5.9378643 -1.2888147 -4.7105284 1.6568832 -8.678162 -4.917121 -1.8669714 -6.320301 -1.9906468 7.8435946 -3.4419122 2.1503146 -6.582752 5.195227 8.857179 3.22044 -1.5176495 -5.4908695 -0.5332552 -2.3969944 1.3558816 -0.31608352 -4.0043616 0.9795031 -7.3263125 -6.6531944 -0.12758666 3.3872898 -1.8445978 3.4806905 -0.774833 -2.0172849 2.6155584 1.7539985 6.966949 3.6411383 1.5695066 -4.156983 -1.0847211 2.735477 -7.5756907 1.5431228 -6.1657114 0.7705811 -5.8123837 -5.6739244 4.8529153 -8.412793 0.2387416 -0.25766167 1.1340681 1.6343884 6.080208 5.580828 -3.2041638 -1.133201 12.285385 9.038067 -1.8057567 5.5809774 5.6234326 3.1521802 -1.1192112 -9.60911 -7.005501 -5.041286 6.227474 7.0514913 -6.341524 2.867844 -0.24833411 8.367106 2.872548 0.27878627 0.42229405 6.932045 -1.6564305 2.4067965 -4.106236 3.4249878 -3.505509 3.1320927 2.9270759	Hypolaetin is a pentahydroxyflavone that consists of luteolin substituted by an additional hydroxy group at position 8. It has a role as an antioxidant and a plant metabolite. It derives from a luteolin.
135408659	0.30923563 4.375597 -1.6101782 -3.3941007 1.3398978 1.3559966 -3.5605094 3.3519194 -1.8179473 2.0680723 4.9936533 -4.2400684 1.357787 5.2674303 0.88260347 -4.331896 0.7729503 0.06376107 -6.821908 1.910703 -3.2017846 -2.8004978 -1.8225975 -3.1150548 -3.438238 0.476572 1.2400604 2.4362204 -1.364438 -3.2692688 1.5019145 -0.7100769 0.72975236 6.22352 3.6557183 4.89389 0.019239854 2.3350143 1.8711118 -1.4402901 1.2450892 -0.013515823 -2.7452338 -1.5669316 -2.4621751 -0.47588092 3.204449 -0.142326 1.0127323 4.117358 3.2015476 0.56379247 2.480777 3.598441 1.0372145 -1.8183703 1.5773287 -1.7735827 -2.9726448 -0.9829836 0.51081896 -0.906345 2.2639618 2.192671 -0.70487726 -0.44689792 0.8679772 2.4655974 -1.3163674 1.045707 0.4160434 -1.3439943 -5.188984 -0.46220496 -1.7754827 2.0777419 -1.6748453 2.5619574 3.0454597 2.9213781 -2.331276 -2.3888881 1.5525653 3.6392462 -0.44872573 0.17857543 -0.38964292 0.49140596 4.032327 -2.7200453 -2.5080624 -0.34496254 0.8829388 0.62066907 0.62341607 1.6912837 0.3659881 0.052736696 0.55600655 2.3295343 -1.0625688 -0.98474574 -3.7433436 -0.13452739 0.96714735 -0.42380455 1.3602207 0.1991002 -0.99965024 3.3548052 -4.9050083 -2.4965785 -4.652574 -2.401545 3.8805618 -1.8103569 1.573754 3.0208185 1.523377 5.345064 3.8550363 -1.5818349 -4.714006 -1.1795574 5.5739613 -3.0441968 8.567015 2.1198409 -0.6877819 4.614492 4.771045 -0.7875046 -5.927298 3.8101292 5.189617 -0.1399353 -0.08873318 -0.13974658 5.8865957 5.1764317 -1.4137076 -4.192575 -1.4881158 4.517725 1.8993139 -2.1019382 -2.924728 4.1881924 -6.1040025 0.06973765 2.5321429 1.0419655 -8.205573 1.0340552 -1.345217 -2.7078257 3.5151377 1.431905 2.390931 -5.0431423 -2.203999 -0.889137 -6.5962205 -2.6332197 4.521364 -3.016178 3.375132 3.9031777 -1.8157253 -0.8183109 -0.15015094 -1.3460991 3.287153 -1.181511 0.7197589 -0.6444007 3.2575393 2.312782 -0.6913625 -0.28139743 0.9823676 -1.1659993 0.94813055 1.5268408 3.3388605 -0.7751769 -0.41587794 2.3675861 0.75110614 -0.48884267 4.1022177 0.6461486 -2.058975 -1.7144696 -0.44405574 0.10644884 -1.0960335 -1.2664552 1.5009115 -1.1347216 1.3077934 -4.1126194 1.2530696 3.6017025 -1.8157735 1.9724562 -0.04797396 -0.44992626 4.28293 0.58787036 -1.2162716 4.479584 4.3382797 3.1491437 3.0092468 3.2295394 -0.057477355 2.1934566 -2.5881753 -0.055400573 0.44519982 -6.501084 -4.2910347 -0.04863386 -5.6189485 0.33856368 3.447669 -4.9373345 1.0867727 -1.7969545 -3.2587519 1.1889411 -0.5334072 -3.198759 0.10945648 2.5315309 3.485032 -0.40296817 3.7441769 0.44301158 1.8676932 -3.4280202 -0.31532845 -2.1335769 0.39269906 0.41629085 3.900556 -0.17559394 0.30582973 2.150976 3.592968 0.6873527 4.1855717 1.398277 -2.3689575 -0.7138429 3.2089999 -2.5954766 -0.19284794 -3.5065026 0.6648698 -1.5422407 -5.8805933 3.2136214 -1.6605709 2.1284761 -0.327398 1.5822833 3.6041446 2.2273924 0.56413853 -0.016272265 2.3242688 1.5738525 4.664024 -3.0594094 3.4464066 0.32356244 3.0936828 -0.40815094 -1.8429472 -2.147571 1.3481833 2.8301299 4.3145638 0.16583951 0.5204959 -0.59346926 2.0169983 -2.6536427 1.3172238 0.33247986 3.4076638 -2.959945 0.703249 -3.1745174 0.3685084 2.0062516 -2.49926 0.55289143	Simazine-2-hydroxy is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide simazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.
5280641	-4.213969 8.710434 1.6869352 -2.8507628 1.2591844 -23.479834 -4.042389 2.9577222 8.593221 4.236396 5.446793 -12.558975 -7.166587 17.961193 11.014686 -2.647275 9.580491 -5.572539 -30.711851 13.27334 -8.472658 -15.957591 -7.1733594 -9.723134 -4.5937066 1.7574483 0.26169053 11.763942 -1.6418247 -5.8133388 0.8255649 -2.358164 7.6828775 10.585486 14.215246 3.0698228 -2.5247593 8.628547 2.973825 -2.667079 -10.830761 3.078665 -2.4149318 -5.3992696 -0.5075474 -1.4281834 8.122699 1.595154 1.3986202 23.908337 11.312307 -1.922388 10.180506 4.048581 9.274344 2.3289092 -10.644599 1.7716309 -6.2808704 -2.7878125 -0.326311 -8.54454 -1.4312057 4.6244025 -4.024553 -1.449244 3.8926375 6.385827 -2.9067826 -2.080565 4.258193 2.310655 -6.133512 4.5918436 -1.9873681 -9.347122 -18.232153 19.969288 6.5282416 7.88411 -4.201383 -10.366703 -2.8449845 0.9381079 3.983887 -2.028453 7.8588476 -0.56202585 14.8978 -7.2524953 -1.0249175 -8.52914 -1.3545538 0.55798197 1.3958573 -3.1351507 7.355899 4.122961 -5.489716 -2.687693 6.177155 -7.262096 -17.89953 -2.0291147 14.026221 5.147489 -0.14482245 -0.8728881 4.5920076 -0.016366512 -10.4294195 3.3431787 2.4853275 -2.7365139 19.64557 -12.405205 -2.6430871 0.71453947 11.5738945 13.362254 11.573066 2.832871 -15.414177 -6.0143175 11.8684435 -20.591412 15.090012 12.107806 -14.396358 7.580169 2.1190393 4.8993354 -15.428392 10.989398 27.155958 9.706397 2.5464969 -6.743908 13.874429 17.779507 -9.143815 -2.2688258 2.5297484 8.717702 27.944403 -10.144269 -7.099588 12.598954 -16.88564 1.9735941 16.982063 -0.7445308 -21.702953 5.2227187 -5.3058705 7.4420185 19.883743 8.390429 12.775821 -11.66195 -15.269238 1.8762114 -6.9786835 -4.5473394 13.80247 -5.0798306 33.393166 9.354592 -9.229507 -5.567136 4.9165573 10.983936 13.023683 -5.1134105 -0.34933388 -0.08579758 13.085301 8.389336 -5.632595 3.904464 -3.7526143 -0.96053755 -16.710266 -3.4300525 3.992447 -5.2443085 -1.870208 -3.8832457 2.2720342 0.62842274 10.401053 2.9599736 1.1515923 6.1521435 -7.8819604 5.5757546 4.637759 -1.2714711 -1.2701818 -0.6274009 3.2620919 -10.16464 5.84926 12.666163 3.1970196 -1.5709805 -3.5005991 -2.1721168 5.430452 8.55579 0.014730483 5.3296127 -5.903452 -2.947004 -1.0150871 7.824517 -2.516766 6.34297 2.3123617 -10.139146 -0.44297606 -11.768458 -5.111748 4.5104103 -8.695947 -9.769475 -0.10132752 -2.4042006 5.9194274 -2.985024 5.6118445 10.721141 6.2981043 0.8664228 -7.1947103 -0.45030105 6.71792 1.4181648 -10.112633 -7.7513847 -2.6684363 -9.570676 -7.5475464 -0.903874 9.270806 0.40952155 4.2031446 -6.05016 -4.65873 0.36043712 4.3408437 9.469819 -1.6647463 5.6844563 2.2457285 6.333249 3.2595522 -18.242308 -4.943365 -3.8507006 -6.1088448 -9.057154 -2.8024623 4.9539065 -7.189551 -3.6116662 4.759504 4.099578 7.9193187 5.314946 5.0468974 -2.33472 -0.7349281 10.998412 21.637148 9.952477 4.5998044 0.21095389 7.8276167 3.7153738 -7.708329 -9.959863 -3.7381392 6.302449 13.078346 -11.774614 -2.203205 -4.302766 17.09093 5.5157166 2.3487566 -3.4369578 20.48593 -2.769599 6.0438676 -14.591855 1.9766059 -6.2372437 8.444229 6.5407333	Vitexin 2''-O-beta-D-glucoside is a disaccharide derivative that is the 2''-O-glucosyl derivative of vitexin. It is a C-glycosyl compound and a disaccharide derivative. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-beta-D-glucoside(1-).
52921588	-0.42173758 3.5510087 -0.28900516 -8.196022 -0.67465055 -8.987152 0.7807311 4.140863 -4.684103 1.5108482 4.0738196 -9.819781 0.8973969 -3.7501886 -3.156584 -4.600687 -2.8543658 -1.2923366 -8.999999 5.138905 -9.62914 -6.5976257 -4.341736 -9.565001 -4.2054605 5.2404985 3.8365042 4.16926 -4.1615343 -7.0187516 0.3049144 -3.5223012 0.43838823 8.008443 5.353464 5.1552563 -2.8750987 7.055101 -1.3127273 10.1387005 -2.7859101 -2.4970534 -3.4955473 -1.4934783 -10.285275 0.30071115 -1.0546077 3.5643933 -3.544091 6.328708 5.6215014 3.2066588 -0.3610906 4.2529006 5.4385123 -1.2272198 4.6884804 1.5360918 0.3047516 -3.9748597 -1.8451711 -6.0645027 8.55157 7.80673 -4.866626 4.299372 4.730566 3.432034 -0.94867885 0.7622026 0.45696718 6.201316 -8.939294 -0.14295897 -4.0562215 -0.61227393 -4.247539 0.3133574 0.79242116 6.8954067 -8.483627 -3.6044679 -3.1064818 7.0476646 5.5205636 -4.7245517 0.8694545 5.2139163 6.956565 0.010407008 -1.7825835 1.0404015 -1.412705 4.5915804 -1.5194126 2.5431054 0.7083736 -0.83704484 -2.9118114 4.248402 4.744891 4.0628567 -2.7781315 -2.696839 -1.7420404 -3.1666164 -2.0965683 1.8655134 -1.280772 6.437606 -4.5681224 -4.174004 -7.7198343 1.426582 1.7219342 -2.4064007 3.1742828 5.0185666 2.8951106 7.312292 4.3406315 0.13031895 -6.79178 0.07183845 1.9135531 -7.9253225 9.629486 9.51367 -0.89696234 2.0389564 11.722772 -1.1194763 -6.039824 5.8442593 6.594451 -2.847901 -2.6975477 0.30774808 13.806808 -1.8036673 -3.1554155 -1.6995553 2.3903189 6.2763524 9.621043 -11.7870455 -3.485929 6.584313 -6.593522 0.87997365 1.8449013 -1.1267234 -5.2090807 4.5390515 -1.3183844 0.7359779 7.6327567 5.3815928 7.007645 -3.0366366 -6.9028025 -0.48960942 -3.4381046 -7.1628904 2.9084392 -5.920989 9.731593 4.8348355 -3.7108338 0.5709193 -2.7485695 6.2928653 1.1361209 0.9627009 -1.5758805 -3.8302855 13.687539 8.643115 -11.462785 -14.21175 6.0895114 -2.7588236 -4.534181 2.8537495 7.9762764 4.688004 -2.0288386 0.20521341 5.575839 6.269534 7.2555666 8.543625 1.2930613 -5.2402544 -2.7119877 1.2192273 3.3450577 4.205954 2.45031 -1.9631833 -6.2598085 -2.375357 3.9878821 5.0261045 -0.69827336 -3.9939833 4.674038 2.4127214 4.196205 3.2769802 1.5988791 -0.12895383 0.16396795 -1.4104649 2.4798915 3.96019 -6.8319883 1.0146741 5.641199 0.08963548 -1.0118163 4.1932573 -5.0129538 3.6892397 -12.644397 0.49384627 -6.1510525 3.1145113 -6.9425015 6.749195 -0.4888217 4.4218807 -8.754948 -4.692889 3.8532724 1.6827863 5.918327 -0.6825683 -0.94676137 0.14188546 2.9126763 1.3038731 1.1127514 -1.3516818 2.2888377 -2.6143255 -1.7534381 -3.098446 -4.969195 2.679229 8.0203905 3.1552453 -0.44660816 5.3190207 -3.8346794 1.1419976 6.749866 -5.9067764 1.935627 0.9416213 0.037929997 -6.181984 -1.393419 -0.49776345 4.2741656 1.5241971 6.4301257 3.6036842 7.225769 -4.8036504 -3.4547184 -0.77419364 3.6355143 3.148146 7.2547207 -0.8351891 -1.1351774 -0.26805267 -1.5731372 -2.664293 -5.3540664 -0.729634 -1.9792953 1.9673808 8.533347 -0.9101249 0.28533438 2.0060906 4.0929604 -1.6448472 11.634292 -2.476374 5.5036926 -4.7094793 -3.1850781 -9.513711 0.6849281 1.2038203 5.476577 3.8120067	N(6)-L-homocysteinyl-N(2)-L-valyl-L-lysine is a branched tripeptide in which L-homocysteine and L-valine are linked via peptide bonds to the epsilon- and alpha-nitrogens respectively of L-lysine.
8081	0.70704764 -0.07987356 -0.22103627 -0.011881664 0.6896138 -1.1574502 -4.281964 -0.26805156 -0.09132812 0.59625334 2.8262734 -0.89573467 -2.069141 3.0810497 0.3010533 -0.30076677 1.9423059 0.49453354 -2.1058106 2.3783503 -0.8383433 -1.0414964 -3.8346088 -0.7394 -1.2696674 -1.1074792 -1.6786754 3.3771005 0.6990025 0.040005 2.9248943 -1.2372733 0.8199352 1.0009195 2.3613389 -0.31733406 0.6971262 2.940107 -1.1069734 -3.0931232 -2.0729258 -0.03413281 1.5377998 1.2990932 0.563304 -2.5350146 2.079164 -3.0976377 0.6382698 0.82038504 1.4818375 -1.5082401 3.1757364 0.2933622 -0.7357453 1.2224314 -1.6426597 1.2801892 -1.6743696 0.30013442 1.713005 -1.9880356 -1.4267857 3.6313787 0.40585247 -0.748821 1.4784405 -0.33473235 1.331572 -0.96032065 -0.7170873 -2.2625008 0.37318158 0.10885708 0.4736817 0.59422475 -1.570597 5.6390104 1.7490897 -0.16451237 -1.7951006 -1.1320862 0.33309826 1.1128031 0.56672585 -2.1218932 0.3272006 -1.5289845 4.6706123 -1.8014336 -1.4024069 -0.8357861 -0.65552557 -1.5837758 -3.2188458 0.076805755 -1.6109114 -0.55747765 0.5533514 0.095458396 0.7454302 -2.6689177 -2.3592205 -2.5312781 1.8459222 2.4657056 0.2071746 -0.82004416 1.124284 0.79343057 -1.6619753 1.298243 -0.110717624 0.33955085 3.9218123 -2.3931584 -2.855167 0.9942759 2.222693 1.7135056 1.1694261 0.61070937 -0.21059924 0.9793923 2.306725 -4.7789674 3.1814618 2.6302285 -1.4897957 1.1000787 -1.2044842 0.6235113 -2.5990193 2.285325 3.5992172 1.2479131 2.035574 -0.46494654 0.6742361 1.7797081 0.9115195 -0.20242694 1.387975 1.5648135 0.037524514 0.07546954 -0.26962653 2.0439582 -2.762045 -2.0166745 0.0866135 0.38172442 0.3809849 -0.057385184 -0.13078405 0.3774747 0.9018614 -0.6577362 2.1549382 -0.7946601 -2.7192402 -0.8145553 -1.4465861 -0.55604094 0.99594235 -1.1247994 2.812413 1.4340968 -0.038230352 -0.35721323 0.73164386 0.20962143 1.668153 -0.6965714 -0.4568305 0.5467553 0.18554528 1.520787 -1.1923743 1.2065988 -1.281479 0.8829521 -1.8414724 0.0014175326 1.193508 1.4147077 0.78287166 -0.64484674 0.74976236 1.1021369 2.3170934 -1.8087943 0.0044053225 1.5729382 -0.05509898 0.11755239 1.4642448 -0.05299405 0.83582354 1.242153 0.90103006 1.0954189 0.31322682 2.1154132 1.4898576 0.7564847 0.7076345 0.114046186 -1.2441128 1.1061949 0.1737659 -2.0140789 -0.124167204 -1.4805185 0.9896982 0.8402282 1.6946844 -2.1764119 -4.1973925 0.6425483 2.1640275 -1.6734592 -1.8624628 -1.6965889 0.13085161 -1.6742076 0.26852703 -1.2600603 -0.14123808 -0.25573197 -0.5341989 -1.4813521 2.0099485 1.7382066 0.9102867 1.6304417 -0.9139692 2.7894557 -2.6782672 -0.5889629 1.4185371 -3.5107162 -3.8954773 0.5526181 0.43634525 -0.37480918 1.7643664 0.8294197 -3.7420511 -1.2161263 1.9730198 0.98177505 3.3556426 0.81518394 -1.1579814 0.56371534 1.3440338 -2.776635 -1.2366742 -2.1419961 -1.1087935 -0.745247 0.11369949 1.774418 -1.8493063 -1.3067867 -3.1597304 0.7328151 1.2974445 2.8430018 -0.78185517 -1.6946518 1.3688427 0.10743493 3.9383876 -1.1792493 -0.45558953 0.1940932 -2.8138542 0.31910008 -3.6922417 0.222955 -1.2332311 2.3206127 0.632015 -1.6235933 -0.36955532 -1.8905102 1.1894174 -0.35944998 1.1881571 -0.77663887 3.2666454 -0.7894757 1.6479853 -3.5211341 -2.0253968 -1.6949236 -0.48765048 1.5092239	1,3,5-trioxane is a saturated organic heteromonocyclic parent that is cyclohexane in which the carbon atoms at positions 1, 3 and 5 are replaced by oxygen atoms. It is a trioxane and a saturated organic heteromonocyclic parent.
4748	2.6596603 9.903372 -2.3301194 -4.098561 3.0369694 -4.280573 -13.895622 4.27617 -8.067724 4.091108 6.820355 -8.801316 -2.6553137 10.677823 1.237456 -1.307559 6.012764 4.0440083 -7.281941 5.481228 -5.5081406 2.002036 -6.0759225 -10.613188 1.0474863 1.3908755 -0.60516596 11.020482 -5.624369 -6.641877 -1.8187675 -1.1357138 1.1940876 5.215202 0.28612402 2.472416 3.1110258 5.9126015 -4.717309 -2.2820203 -6.0407314 -4.2688084 8.240726 -1.366688 -4.2060766 0.6675248 8.2973795 -7.4430385 0.7645378 -1.9607859 4.6878085 0.68121326 5.1654835 -1.4284053 -6.9282103 -0.2247591 -4.171386 -4.6172976 -5.976509 -2.6153896 1.741854 -1.2574432 -1.7972488 6.293994 -0.08438894 1.3697232 -3.0689454 -2.139474 -1.8526413 2.4389825 1.9254713 1.3137472 -0.024894238 -0.73870856 -2.1507149 -3.1193774 1.2498147 11.489007 10.113342 8.446626 1.3337941 -5.781466 1.4329352 3.345424 -0.12886682 -3.091875 3.684042 1.4663478 14.0330715 -4.7532644 -1.8235146 -5.0551724 -0.8563721 0.117820546 -3.405231 5.6997247 -7.165138 0.5496543 -6.919196 5.778112 -1.9180313 -5.1337457 -7.4752483 -0.9512547 -0.39118403 4.6135144 1.2613015 -3.0924737 0.40700105 6.6653957 -2.5856879 -3.6630247 -6.64285 -4.8092484 9.831002 -5.3229694 -0.4053257 3.5338137 -0.1274178 9.08815 1.8172972 -2.3445914 -6.887965 3.063757 7.197704 -10.277171 8.6075115 8.420853 3.683692 5.5620947 6.5823474 -4.841427 -12.76984 6.7425575 8.9204445 3.1953957 -0.32958123 -2.1027508 3.0220108 3.82859 -5.4037867 2.9899824 6.0158877 3.0827987 11.4829855 -6.039359 -6.3702164 8.822704 -7.038196 3.1989412 9.795094 -6.533206 -5.723384 -0.30134773 -3.4766462 -0.12195036 2.8626742 3.0448754 5.090332 -4.447991 -2.1544 -2.4528854 -13.506733 -4.637034 2.0116339 -5.2707033 14.36666 5.887774 -1.5102544 -0.5776542 -1.4985349 -1.5715029 7.988083 -2.5789676 4.039387 -3.5982451 4.300968 1.8146541 -11.364983 -0.4001572 8.596618 1.7526361 -5.520633 -2.6048372 5.254752 0.78237396 -4.3176656 6.2876754 -3.7986012 1.7605567 12.963566 -1.1544641 0.67672086 -0.48374322 -6.642949 -0.62979406 -0.24886006 -1.1159093 0.25973293 1.8477217 6.3199897 -10.187953 1.4348409 0.06583108 4.453524 2.4718199 1.0540148 -5.133066 2.8993733 2.9015799 0.341695 5.3730817 3.7653296 1.7975464 6.598025 -0.92888814 -1.8386785 -2.0359564 -4.6038423 -1.8894737 7.729425 -10.424986 -7.246378 -7.7749186 -9.836128 -1.9916687 2.8908284 -6.1729217 2.8755221 -1.5863807 3.1214306 5.27279 4.2193904 -0.9201072 -1.4830682 0.5629061 -0.9142859 2.8360744 -0.8267349 -0.3413468 1.9418137 -11.876658 -7.6736636 0.6548281 -3.0364265 -1.2161434 6.211063 2.1876264 -7.439831 4.840656 8.899054 9.238251 8.755273 -2.234595 -5.7825623 -1.3743532 5.3819594 -4.8559284 -2.9252665 -11.444391 0.57712674 -3.0261846 -6.520791 4.486794 -5.250114 -2.0780768 -3.1101255 -1.1551231 3.823388 5.286996 -0.8279037 -3.2905483 -0.84416366 9.153334 14.2205515 -3.8772435 -1.9762678 2.6342382 -6.4621077 -3.3315644 -11.489647 -5.9917073 -6.7802176 2.4346943 4.4912353 -1.7815875 4.6886177 -1.5938152 4.0868406 0.5246228 0.706445 2.06962 10.267644 -4.869872 5.694846 -5.908159 1.8376583 2.8872697 2.0495827 3.216893	Perphenazine is a phenothiazine derivative in which the phenothiazine tricycle carries a chloro substituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at N-10. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist and an antiemetic. It is a member of phenothiazines, a N-alkylpiperazine, a N-(2-hydroxyethyl)piperazine and an organochlorine compound. It derives from a hydride of a 10H-phenothiazine.
5202	-2.0157914 2.043633 -0.9614055 -0.18298931 3.2601128 -4.7368135 -3.5388694 2.457723 -1.847606 0.77859783 1.372534 -3.5700371 1.4425468 5.0802526 2.581505 0.099939734 2.23706 1.8131696 -6.262492 2.885357 -2.7389464 -2.8092787 -0.31659305 -4.5550404 0.8413738 0.19648728 -0.83063126 4.2261944 -2.5238643 -1.4273835 -1.4690456 -1.0041519 2.4152758 1.3079405 0.4378578 1.9147463 0.08443399 2.6691175 -0.96212155 0.54091775 -0.30856788 -0.34840238 0.48273438 -2.232051 -1.2821195 -1.1381357 3.6317782 0.120839745 0.53732437 3.3437755 1.4577007 0.65885854 2.0119846 1.789976 -1.878982 -1.6888666 -1.6894903 -3.6517327 -2.170748 -1.8869809 -3.513923 0.30934063 1.1634535 0.5652353 -0.8364398 0.7304698 -1.7040389 0.58107615 -0.8961014 1.4990709 0.7433091 2.2516985 -1.0045861 -0.12938315 -1.4863914 -1.2128896 -3.2105742 3.8953357 4.1119394 5.668114 1.0509187 -0.7830727 0.07316731 1.2869463 -1.1706393 0.1134334 2.2519228 -0.8594093 4.4626546 -1.2056769 -1.0707419 -0.82073486 -1.3951533 0.05226537 -0.20581068 0.18754128 -0.7842724 0.24686907 -4.285908 0.6369518 -1.1410319 -1.3184505 -3.950758 -1.8666717 3.4614708 -0.35251832 2.481881 -3.387508 0.9103604 1.1081681 -1.0751184 -3.4546692 -2.8731337 -0.58924025 4.8672614 -4.1576123 4.016869 -0.25849953 1.3413799 5.2112026 2.192058 -0.16457677 -4.982774 -0.17557974 4.3326344 -4.382902 2.7176125 3.6713495 0.67159116 2.8097737 5.179382 -0.9899242 -4.2351832 1.0837393 5.895395 2.1716661 -1.4709785 -3.341899 3.431511 5.5961447 -3.1473193 -0.15481155 0.33755833 3.4066129 6.264288 -4.3720675 -1.5314053 1.7389057 -6.37945 2.7594643 5.365998 -0.25844616 -7.8156624 0.60318 -2.2423017 1.0190711 4.8638997 0.55862767 1.6089383 -5.015353 -0.9766618 0.8449698 -1.8609867 -4.021654 3.9286397 -3.2191315 4.651971 1.9486946 -0.4889395 -1.7340224 -1.5452473 0.47783378 3.66886 -1.9369543 2.1173093 -2.3102617 2.3530254 0.39777485 -3.2912996 -1.5621047 5.8960385 -1.3615195 -2.8071208 -2.4242592 5.14836 -0.94524086 -3.3177285 1.5403337 -0.5224044 0.89445984 6.7902703 0.37414616 -0.7458037 -0.7853416 -4.5934978 1.0258408 1.922901 -0.08663957 -0.8675757 -2.138208 0.54030937 -7.2578588 2.8490908 0.28578869 -0.8211494 0.3342854 -0.1807781 -0.3682483 3.4822507 2.0606802 -1.306437 5.1512604 0.8832378 -1.2733238 3.354887 0.5259766 -2.1432624 1.2425631 -1.3222809 -2.5300379 0.7210901 -3.90053 -2.911708 -1.0661466 -5.9710946 -0.6280973 1.35993 -2.4473598 1.0378458 -2.5620234 0.32911047 3.9133623 0.8625556 -1.1259531 -1.737668 0.69121164 1.10563 0.6789761 1.7296189 -0.058677018 1.4778728 -2.9457002 -1.8958603 0.113667846 1.4350032 -2.1090477 1.6782937 0.71690947 -0.84178686 2.7002456 2.0000362 3.2416973 0.43128446 0.5113101 -3.5140548 -0.6484713 2.3495905 -6.111004 0.8450058 -3.5404544 0.3652155 -2.3696766 -3.876749 1.6503202 -3.323904 -0.5264282 1.2290361 0.57539034 0.9569589 1.7514359 0.46969038 0.07488875 0.31045267 5.5746794 6.2081923 -1.4313964 2.7056112 1.687194 -0.24984513 -1.2608366 -2.5895317 -6.0177445 -3.726094 2.5073006 3.522164 -4.343807 2.7127092 0.27415514 3.7459943 -1.0508908 2.1043644 1.0492493 4.4389324 -1.7018567 1.3058058 -2.075549 1.1243285 -0.5085838 1.109401 2.5893607	Serotonin is a primary amino compound that is the 5-hydroxy derivative of tryptamine. It has a role as a human metabolite, a mouse metabolite and a neurotransmitter. It is a monoamine molecular messenger, a primary amino compound, a member of phenols, a member of hydroxyindoles and a member of tryptamines. It derives from a tryptamine. It is a conjugate base of a serotonin(1+).
156414	1.5219718 9.531968 -3.3541837 -7.94795 4.354529 -5.374452 -15.146287 7.386134 -5.638192 4.159374 11.009552 -9.179916 -1.9683911 10.79933 3.5448139 -2.2776923 8.176697 1.0571551 -13.786165 8.467003 -11.469908 -2.913805 -6.7732377 -11.56797 -3.120478 -0.023148566 1.5471823 13.03373 -3.274693 -5.4578185 1.5973715 -0.6290776 4.26904 8.883352 3.7418096 5.572697 5.132654 9.978954 -0.19269483 -3.8589349 -6.5823927 -1.8882332 2.7524157 -4.718085 -2.4756186 -4.600667 9.11817 -9.267603 -0.3687976 5.9609036 8.689634 0.731433 8.05205 4.2761245 -1.9802309 0.84298193 -2.4915028 -1.2659675 -6.961017 -3.347241 2.7078083 -0.4156278 -1.2716436 6.8319464 -0.7840285 2.098104 1.44742 -0.1557309 2.0164964 3.2482505 1.9651527 0.9449472 -3.493682 0.42797166 -5.132075 1.0388882 -3.8665485 13.585874 12.959481 10.95064 -2.614205 -6.9051456 0.84804213 4.7054358 1.7018719 -4.1795053 -0.7973642 -0.9514711 16.699697 -5.6468716 -5.782396 -6.8366804 -1.2444346 1.2536056 -1.3143681 2.8874106 -1.7660737 -3.4478784 -7.604865 5.615905 1.3389356 -6.343163 -9.500719 -4.4005322 1.5536592 3.2901475 0.73689973 -5.5531883 1.6793903 7.708924 -7.923274 -2.3690639 -6.425478 -2.3550396 9.548792 -8.63327 -0.53720486 4.5287213 3.5975218 11.760563 7.0469823 -4.965505 -9.391237 -0.5317044 11.817772 -10.626092 14.605278 8.12813 -2.1839957 4.29288 7.1377115 -3.466637 -15.630324 10.033406 13.468911 3.9988632 -1.7630717 -6.8142414 7.2763996 8.501993 -1.7787465 -2.732506 3.345883 7.859512 9.384468 -12.035537 -6.960402 9.695389 -13.206052 1.0583036 8.598525 -3.4327037 -9.734117 2.875097 -1.4349413 -2.3736708 6.4925466 4.36564 5.9812927 -8.632043 -4.087161 -2.4897616 -11.38682 -5.3857894 5.943104 -7.9893475 13.734438 6.4887586 -3.4698312 -2.3479667 -3.0997598 -3.7027044 10.32721 -7.301905 6.3540072 -4.9613385 4.300561 -1.298437 -7.5565553 0.47527155 9.605906 1.0010077 -3.3980222 -0.76143885 10.644184 1.8833191 -8.111988 3.8197148 -1.5712869 2.2761788 16.21374 -2.3140957 -1.376053 -3.1583462 -6.771868 -2.9701767 1.0842679 -2.5185392 1.2675071 -0.7750256 4.119133 -8.167197 4.2597895 4.2593927 -1.511357 3.0735064 -1.0290201 -3.5600915 6.3963203 4.753303 -4.3968625 9.238935 4.987723 2.826097 10.101781 1.9464905 -2.176843 -1.2678763 -6.3479557 0.18725982 8.07047 -10.068327 -12.562493 -5.323413 -10.629476 0.80277276 7.7242975 -7.0118914 2.0816212 -3.1983895 -2.7386317 8.901572 3.7221785 -6.1439295 -0.9578594 4.5219283 1.6612597 3.1734576 0.70421016 -0.5006331 5.0433326 -9.908486 -5.908929 -0.11896162 -0.6354074 -1.0513818 7.21787 0.80115974 -8.732478 2.7221715 7.1715765 7.591673 13.559201 -1.76461 -9.420273 -0.37110704 7.9190607 -9.438245 1.0721498 -12.384115 -2.6715631 -4.1173058 -5.819784 6.4400196 -9.680399 -0.83995396 -4.2326427 1.1482726 3.182016 5.5203123 0.2394462 -1.8929449 3.7115135 8.642433 17.949509 -8.667283 0.96510684 4.7219954 -1.8963 -1.1174192 -14.376075 -7.190332 -6.36164 7.05989 5.8062105 -4.1061153 2.5682917 -5.24057 5.3040633 -4.0478225 4.1360807 0.96887803 10.934582 -4.449323 5.1340795 -8.734937 1.7357706 3.8975353 -1.4966108 5.8921947	Canertinib is a quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a propenamido group at the 6-position, and a 3-morpholinopropoxy group at the 7-position. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinazolines, an organofluorine compound, a member of morpholines and a member of monochlorobenzenes.
197162	-1.2805113 13.88952 -0.94987607 4.159988 4.7114964 -31.259283 -3.13421 -0.039270625 14.104284 7.1595974 -1.1297156 -11.097212 -17.45332 10.5276165 5.3996553 -2.7495017 6.6365414 -11.499419 -40.218586 19.172918 -11.159643 -21.52299 -16.662947 -6.8680305 -13.51162 7.5045085 -1.4441509 9.0750475 -0.21512422 -6.9359646 2.6297214 -0.36675778 6.0046897 18.167398 27.174374 -3.3568747 -13.201732 16.044434 -0.060013205 -1.8185576 -17.943512 5.2363324 -0.61499095 5.250803 -8.488285 -0.79172486 -2.690188 8.628905 -3.8373008 31.091444 6.6953006 -4.7944303 14.206051 1.7360365 18.125092 4.0626583 -7.9242167 13.036688 -8.48257 -7.8371787 4.5422945 -9.284707 3.8968346 11.926302 -12.288248 -0.91653526 5.755101 10.256664 -3.5470595 -7.293317 2.4973202 9.340924 -15.831715 4.018084 0.49043533 -11.412385 -23.277313 20.611616 3.2580855 9.671708 -13.995682 -11.470295 -7.5983863 9.176028 7.258348 -6.0893593 9.9435 3.8783855 15.254755 -6.789197 -1.7992151 -2.011787 -6.8685756 5.231686 -5.4888935 -7.4714937 11.807909 -0.51152515 0.59643245 -2.5242884 14.799015 0.095602706 -20.08798 2.4882607 17.657274 4.5461555 0.80394226 0.23448226 1.7764235 6.844783 -13.951781 8.790202 6.7551227 -2.6299205 25.803152 -15.871255 -1.9826748 7.568202 14.467555 15.221727 13.439694 3.717056 -24.089945 -5.6798453 8.419058 -26.869593 27.887527 8.79399 -19.463863 10.422925 4.690212 2.2199748 -14.218182 25.572336 33.155354 4.2680697 10.565965 -5.048032 17.555656 18.084686 -9.85822 -1.3489865 6.116253 4.7161856 32.69243 -5.4194727 -16.047745 29.383915 -20.014374 4.511812 17.14873 6.0057325 -6.002878 1.9859662 -4.2469845 12.5384035 31.242258 13.041516 24.26921 -6.4768844 -23.57012 -1.413357 -15.233977 2.0935247 7.40574 -6.0340075 42.661926 10.240907 -13.456589 -4.2749243 11.270642 14.017296 13.651235 -6.4498653 -2.3332992 2.5004623 17.834646 16.637142 -4.804164 -4.7425714 -17.496382 6.0305014 -14.139437 -4.9441104 6.9355073 -2.0620878 8.694035 -16.984386 10.080448 -1.999656 10.870283 8.880092 4.210056 10.215335 -2.6126008 11.819558 1.8531506 2.145341 2.7774246 1.8039037 -0.943323 -8.510198 12.062963 17.838737 11.821429 0.042197987 -5.546252 2.5885527 -0.7422595 13.148913 0.7428192 -1.6011177 -11.952038 -5.0598035 -5.8226433 14.277513 0.39869586 -1.2364128 2.2392142 -10.048408 -4.8802 -7.2137704 0.23019886 15.567847 -8.297782 -19.36858 -19.066565 -1.1511369 6.76037 8.756105 -0.45206803 7.0033374 4.274762 6.602803 -3.7538652 6.393801 20.135944 -0.018734723 -17.545769 -8.209141 -5.8469167 -5.156008 -1.2367718 1.956192 8.440956 1.3665342 3.0942192 -11.786684 -2.3131874 -4.4721518 4.1464734 4.588645 -9.382964 12.130081 8.939608 14.457596 0.08830798 -28.093317 -5.358051 5.9027185 -10.080044 -7.3951607 3.6662886 -2.6516442 6.6241035 -10.455238 13.573222 10.294316 13.298743 1.5606152 -0.7013777 1.8793232 1.1491163 -0.9279913 23.874084 17.299952 -0.10559605 -13.046319 10.294924 8.247438 3.2172825 -12.312739 4.132285 1.6902783 15.460304 -18.673151 -6.65255 -4.0005913 16.342691 3.237615 8.495239 -15.036003 26.632736 -2.1337748 5.5077333 -22.670563 -1.231587 -4.986839 9.327606 5.52133	Neomycin B sulfate is the aminoglycoside sulfate salt that is the sulfate salt of neomycin B; a component of neomycin sulfate. It contains a framycetin.
72551579	2.900335 7.9497995 1.8127694 -5.8019967 -2.4864311 -5.198358 -5.814815 0.85856503 -9.888003 8.149627 12.444253 -5.992673 4.285851 2.0482054 2.2695396 -3.4693165 6.305377 6.122687 -11.410862 3.0669887 0.2222181 -1.1410267 0.23767334 -9.284352 -5.220541 5.2535677 2.2756996 11.865359 -4.860858 -6.096811 -0.37404886 -5.486526 -3.5785255 4.262713 14.18435 7.949521 -0.066662975 9.6839 -0.20565352 5.6412377 2.3044813 -9.576156 -2.0497048 -1.2384735 -8.6849 4.1573143 0.2175168 2.2627635 -3.3959634 4.638253 7.8274345 6.1421394 7.8465776 6.2153354 2.0230844 -5.757512 -2.1441762 1.559947 1.0379845 -5.002714 0.6537213 -9.445433 -0.8887416 12.1301565 2.063989 1.0581777 2.334944 -0.257289 4.8590345 -11.206851 5.3239493 -1.7004998 -3.786397 1.3651555 -1.2300903 3.228333 -3.1804435 9.524849 4.922807 2.356387 -3.7377336 0.41089806 2.8588645 10.986484 2.3858647 -0.68636477 -2.4288845 -0.10096775 10.500061 -8.999934 1.6252246 2.710642 9.146106 -3.0500915 -2.551153 -1.7028655 -1.2718579 0.8271541 0.9515652 3.7894058 3.8795426 1.187046 -6.295798 -1.7722663 -7.7994156 6.0808253 -1.0676559 1.7974269 5.667072 6.8325624 -4.9522004 1.2829306 -11.408228 -5.863392 -1.3583893 1.8992947 -8.434027 8.428219 5.9172497 10.100311 14.1780615 0.80792624 4.1564755 1.1445216 9.489088 -18.807747 9.308716 13.699051 -6.804889 10.920165 9.572882 -8.1671295 -4.5071716 2.049553 8.78018 -4.3768435 3.4546294 -0.5312507 12.605415 5.1656437 -3.4447036 0.5344549 4.102835 4.8433 8.983154 -15.698553 -4.8741717 10.506106 -8.52608 -0.7421713 -0.5234513 -2.799012 -10.581552 2.3287764 -2.259653 2.4495435 0.42506966 8.655872 15.153122 -3.4734733 -11.86446 6.04053 -0.99113566 -4.828034 9.632793 1.1094611 2.885924 10.547682 -3.361502 5.9900494 0.24940705 6.2282553 0.32536423 3.5449944 -0.06920739 2.8083706 12.085204 2.8739934 -7.082981 -4.289505 0.047718138 1.8999406 -4.928652 0.10896908 7.7414236 2.4390059 -3.6380365 -2.160239 4.2617354 6.4489546 2.701058 10.723456 1.3783349 -1.4929805 2.7809567 7.151973 7.348628 4.3038106 6.4401774 2.8079808 -0.49134743 2.3007703 2.736682 0.4300474 3.9680011 -5.5094614 0.76233417 -5.4551754 3.2108433 -2.6929214 -3.5931575 3.9366148 7.1220856 -10.487075 5.0249095 -5.1607013 1.347139 -7.59879 6.8234487 -5.077604 -4.467432 10.881979 -6.8213735 4.592317 -16.263828 5.3737297 -8.633651 -0.9917557 -4.2988153 5.0414286 5.7402697 1.4200774 -0.96764934 -5.0017567 2.2755058 0.1869548 10.469921 -2.8250287 -9.071159 -6.666052 -2.8412488 -1.6898804 0.93967974 -2.0843058 -0.116877586 4.7291636 -2.6743197 0.63037074 -4.616333 13.235803 10.164953 1.5654013 -1.4529843 2.234996 5.136308 -6.4345036 10.7965355 -3.469391 -9.741089 -6.1313934 4.5276814 -5.778284 -4.15002 -3.6231256 1.8925081 2.1618931 8.669291 -4.241747 8.736184 -3.0028648 -5.955831 -0.9640548 0.041259438 2.8598204 -1.6785276 14.3871155 -0.88737833 1.6958227 7.297238 -5.3137407 -7.9179735 7.268787 -3.2730563 1.3455068 7.621546 7.4648447 1.1941597 -5.2824516 7.7542133 8.444804 4.2689495 0.80359113 5.282865 -0.9911536 4.6627803 -0.97569644 2.8061304 1.0342026 1.5800924 1.9256887	20-HEPE is a HEPE obtained by hydroxylation at position 20 of all-cis-5,8,11,14,17-icosapentaenoic acid. It is a HEPE and a homoallylic alcohol. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 20-HEPE(1-).
439680	-1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.89427507 -0.4571319 1.7572788 3.8593316 7.545863 0.11872052 -2.4125793 3.7183156 1.2534652 0.17531255 -5.4087896 1.0559 -0.6964599 0.7958391 -1.3773451 0.7096687 -0.14201486 3.1361682 -0.5684628 9.074286 2.7178292 -1.064693 4.224936 -0.11589483 6.032211 0.3599074 -1.8449875 4.0479484 -1.1982366 -0.97284716 1.9360437 -3.4271555 0.6351646 2.1406019 -2.4334824 -0.36924893 1.4457883 2.3597217 -1.4898887 -3.8250897 0.83372426 2.2832036 -3.2370467 1.6747096 0.6369018 -2.9157455 -6.160848 4.872903 -0.6743826 0.33341017 -2.712529 -3.5046206 -2.3173387 0.97600293 1.6644205 -0.36976314 4.60444 0.9596788 2.910897 -1.4240137 -0.06993558 -0.78417253 -0.31337667 0.9069892 0.01797679 -1.9344947 3.7202973 2.0272882 -0.36222535 -1.5592698 3.6487482 -0.15771426 -6.056624 -0.10489564 4.7414985 1.7653673 -0.0411831 2.4088786 1.1345751 0.9208749 -3.1538086 2.5762546 2.6935856 -1.5936732 6.2054887 -4.611996 -1.9129487 2.029637 4.404167 3.541838 4.1274447 1.0170959 -5.503815 -1.7741355 1.8548543 -7.432173 5.904198 3.490244 -5.6513567 3.4573843 -0.3612526 2.3106759 -4.507795 5.924845 9.438262 1.7965736 2.7950568 -1.3577588 6.595126 5.620881 -3.5353339 0.499804 2.4746945 1.5446899 9.424361 -2.2379448 -4.084373 6.288948 -5.583689 1.0914161 4.485253 1.3720514 -4.5514464 1.5466398 -0.04251372 2.610386 8.102542 3.7223926 8.0387945 -2.2040548 -7.20256 0.879198 -3.29351 -0.70237607 2.272645 -1.0627543 12.39417 2.739331 -3.7806983 -0.18390805 3.2849743 4.9247007 3.609856 -1.1673666 -1.2562557 1.0555104 5.0718493 4.9609466 -0.97143203 0.27070075 -4.855925 0.6226642 -4.5762296 -0.17859958 0.4124117 -2.0239792 2.2633224 -4.032306 1.1068101 -0.7790195 3.218712 2.3639793 0.85369736 2.855102 0.11155828 3.9168859 0.826236 0.88211995 0.78067905 0.53074414 0.94873923 -0.30156142 2.342614 5.0309176 2.2396626 -0.36234218 -1.1282576 0.13889243 0.4751948 3.5242124 1.4259079 -0.20208713 -3.4690852 -1.2372059 -2.4289038 3.2937708 -1.0099214 0.65236235 2.393159 -3.534786 -1.0307045 -1.3500531 -0.08057825 4.578143 -1.4160458 -4.7064366 -3.8999352 0.6326652 2.259227 0.98684424 0.6889367 0.8485177 1.377669 1.9307419 -1.8011537 -0.078072906 4.805495 -0.0595655 -5.429142 -2.4854827 -2.484081 -1.4712324 -1.359119 -0.029992566 3.997549 1.4011773 0.41795748 -2.6859906 -1.0497562 -0.97160554 1.5695366 1.6045095 -3.4086199 2.766197 3.7704492 3.8212574 -0.018625818 -6.3183203 -3.3438964 1.8223343 -3.575338 -2.5662289 1.286201 0.42281973 0.38957804 -1.5661783 3.6549575 1.5081291 3.7210643 -0.13664731 0.35740387 0.64518446 -0.1132935 0.28093746 6.514836 6.9969416 -0.063946865 -2.8872454 2.816795 2.6920795 0.5747527 -1.5123596 0.72966444 -0.5380582 4.3168406 -3.8776772 -2.730922 -2.1146104 5.309679 2.2633517 1.3087183 -2.4138224 7.7249427 -0.41117314 1.4908564 -6.2473183 -0.27934635 -1.5836881 3.5184205 1.8361593	Beta-D-mannose is a D-mannopyranose in which the anomeric centre has beta-configuration. It has a role as an epitope. It is an enantiomer of a beta-L-mannose.
11883891	-0.19653234 3.1854365 1.8061094 -0.6292217 -1.2685753 -9.885391 1.2720301 -0.21385065 5.1617064 1.7803476 -0.6949644 -2.2645028 -3.9770925 2.0184035 0.79509735 -1.0669706 1.3899338 -3.1671968 -8.459468 4.203574 -3.2397394 -6.470139 -4.434998 -2.8775687 -3.4770157 1.767635 1.318874 1.8643504 0.7795613 -1.9598585 -0.2919275 -0.8493422 1.909628 4.238928 7.139382 0.4788074 -1.4918025 3.114046 1.572366 1.8134742 -5.23359 1.3078899 -0.4686502 0.63371223 -1.0904411 0.8439954 -0.07643613 1.9026518 -1.7543589 7.6469555 3.6536374 -1.0597425 4.04349 0.60486233 6.4362435 0.96785957 -1.4861951 3.160655 -1.5457891 -0.0172484 2.2898803 -2.7559268 0.053057835 1.5156236 -2.9713924 0.59808886 1.9342952 2.557343 -0.88132656 -3.6553311 1.4024462 2.6560004 -4.0235667 0.38956338 -0.55183935 -3.67268 -7.0135636 3.7625124 -0.15389672 1.0168097 -3.2570505 -4.9831114 -2.3873138 1.0603405 1.8789284 -1.0408299 2.971677 2.045704 1.6612073 -0.62527055 -0.4848585 -0.73475206 -1.4073344 1.9396727 -1.2258633 -1.4100022 3.8223882 1.3001989 -0.36160398 -2.1668687 3.67845 -1.6268537 -5.6433816 -0.30223945 4.102376 1.2854927 -0.907494 0.4647781 0.528802 0.7063589 -3.3095555 2.148327 2.2401888 -0.9760566 6.0925684 -4.2597713 -0.80552584 1.8638057 4.7113304 3.153488 4.3566394 -0.17934006 -4.5021257 -3.0273738 1.8210748 -7.01883 6.2862372 3.7897604 -5.3835454 2.9461792 -0.013611816 1.7695698 -4.584595 5.3812413 9.099196 2.244803 3.123293 -1.2397239 6.87947 5.0398097 -2.3009593 -0.3459837 2.0367024 2.1201308 8.695463 -2.741786 -3.0859363 5.5533595 -4.017374 0.6049533 3.638301 1.2726998 -3.6762757 0.09737402 0.59164196 2.1109285 7.801967 2.17344 6.5321054 -2.386707 -7.8061895 1.3783411 -2.5884185 -0.8434722 1.7402585 -2.5371096 11.744928 2.9289777 -4.650155 -0.2708251 2.9835546 4.2940536 3.2086027 -0.1875542 -0.6663717 0.7620742 4.280651 4.94388 -0.32896638 0.22280726 -3.3220732 0.77699125 -5.33047 -0.3660759 -0.15816204 -2.5161433 1.0725075 -3.3545702 0.9356419 -0.26755413 4.019015 2.7738936 1.4975641 3.1208582 -0.95263517 3.001969 1.7873286 1.0414863 0.22061974 -0.27132684 -0.2703452 -0.360822 2.3524528 5.9424033 1.435909 0.15625675 0.31257057 1.0074121 1.0417583 3.8283014 0.6861408 -0.41005665 -3.205798 -0.6260282 -0.830019 2.7662783 -1.5205222 -0.5193938 1.7866213 -2.2616937 -0.5836191 -1.8358687 -1.1277683 4.158874 -1.6407498 -4.758308 -2.7313533 0.5161609 1.3093033 0.51812226 0.4182148 1.9641049 0.79412556 1.5039146 -0.85260606 0.3161289 4.448468 -0.5685287 -3.9635658 -1.8918366 -1.6213032 -1.4945385 -2.4541252 0.16803086 3.4955337 0.2964662 1.1443657 -1.3537862 -1.2745031 -1.7069969 2.2956638 1.5657464 -3.6193352 3.2760587 3.0437555 4.3427057 0.9154887 -6.4078274 -1.9726793 1.9099102 -2.8343763 -1.9802048 1.3104658 0.66054946 -0.5082678 -0.76925886 2.7244654 1.5088211 4.082147 0.0048796088 0.015475318 1.0402211 1.6594841 1.8378711 5.903767 5.6234226 0.73725504 -2.7626953 1.339956 2.3921423 0.117203526 -1.6478928 0.5797273 -1.0339392 3.8763618 -3.664215 -2.4598386 -2.1676989 4.6757617 1.8831972 2.9441957 -2.4750278 6.9539886 -0.89933807 0.4822039 -6.556113 -0.79420877 -2.3208818 4.1729107 1.4057761	Pectate is an polyanionic polymer obtained by global deprotonation of the carboxy groups of pectin. It has a role as a plant metabolite. It is a conjugate base of a pectin.
3505109	0.0007493235 3.511233 -0.12164898 -2.194261 1.1272922 -5.657914 -3.1514287 2.1238623 -0.660547 1.6075462 5.660549 -4.217266 1.2621002 3.4450228 2.9033759 0.19730367 0.20333594 0.35595477 -5.0436087 2.7738886 -3.2778957 -4.0057974 0.43179184 -3.5939019 -0.42893544 -0.81509066 -0.23985848 3.4784527 -1.7183995 -1.3839321 -1.6293476 -1.4356425 1.8180698 1.4024743 -0.033534802 2.8045423 0.14503329 2.3231676 0.6146754 0.36846843 -1.8938905 -0.6211452 0.11853406 -1.5779889 0.40625143 0.3113054 4.9071918 -2.0856085 -0.93090135 2.429642 4.367721 -0.3519197 1.6022837 2.351914 -0.5669409 0.0036329255 -2.1697145 -1.474255 -3.01093 0.1449125 -0.32371616 -0.75215733 -0.23600507 -0.47421107 0.3303433 0.45099023 1.8089217 1.5615431 -0.9098391 1.9460902 1.8148204 -1.7163379 0.8615478 1.4635961 -1.7359015 -3.852691 -2.354987 3.7485142 5.5708184 1.420685 0.62458 -4.0874786 -1.3156283 -0.7144259 1.0698409 -2.5158827 -0.6760245 -0.26945603 3.9227877 0.27452582 -0.26275045 -2.5996523 -0.23853682 0.97612673 0.1421058 1.3808334 2.0502963 -1.3538283 -3.3103914 0.17581898 -0.3013897 -1.610018 -3.2598882 -1.2894955 0.5455206 -0.06869088 -0.6281617 -3.0662804 2.6543531 -1.2001698 -4.4230523 -1.5960317 -0.88759506 0.29057336 2.6339455 -2.143327 -1.4856412 -1.3708155 0.5843248 3.3813925 2.6043544 -0.11526087 -3.9753907 -3.9913952 4.647275 -2.3532486 2.413905 3.3882709 -1.8583637 0.55755156 -0.6995473 -1.811739 -3.8892162 -0.07952984 2.3690834 3.3603175 -0.08146936 -4.5602074 3.1905084 2.136346 0.45263743 -0.67225546 -0.7387884 2.7740462 6.1624436 -2.9503083 -0.29877964 3.0792997 -2.2006104 0.47125554 4.1705565 -2.116933 -5.6533523 -0.39651108 -0.44071913 1.8317478 3.1393511 0.6674889 -1.0963161 -1.7725646 -1.9121966 0.3419304 -1.975644 -0.70817435 3.0857224 -1.8935258 5.972486 2.7869983 -2.9765146 -3.9694233 1.152163 1.2429389 3.6129103 -2.7411866 2.8900325 -0.85786235 4.879493 1.2982384 -2.7860522 2.2423246 2.3022566 -1.079689 -5.305544 -1.9556214 1.0333526 0.04199761 -3.748536 1.7743095 -0.54978687 0.60681766 3.405851 1.3322933 -0.19538161 -1.0388662 -6.289593 0.046585865 2.5995035 -1.3559914 -1.366809 -1.0773398 -1.4198432 -5.0287704 2.544506 2.1393244 -0.27268428 -0.91468334 0.4450998 -1.24718 3.0012329 2.7410746 -1.7343858 3.6231945 -0.7500114 1.0778486 1.5807936 -1.374261 -0.924527 0.91704774 -0.5099265 -1.9977874 1.4115218 -3.3037663 -2.798385 -1.4029709 -2.3716426 -1.265754 6.0804715 -2.6636188 0.946943 -3.7484734 1.3726933 5.0897655 1.5906388 -0.14472373 -0.93613034 0.34413928 -3.1003623 1.5362413 1.076378 -0.8768298 1.4864829 -3.152298 -2.5725927 0.47191656 1.6272812 -1.1091458 2.5495636 0.007314183 -2.0488 2.4914606 0.019968275 4.8331876 2.9922712 -0.8610243 -3.587975 -1.8089902 1.7237612 -4.322446 0.53989774 -3.6976461 1.1140647 -2.6204712 -1.4034178 1.9514048 -3.4240704 -0.9116434 -0.21498543 1.6455562 1.6022804 3.0046713 2.083617 0.018601742 1.9815491 5.8704414 5.5711617 -1.9284372 4.211823 1.9798148 2.3002534 -0.2745648 -4.8989253 -3.4585736 -2.7446513 2.2438867 3.5737865 -2.6853876 1.7309613 -0.624477 2.50775 0.6521468 2.870912 1.710703 2.6477149 -1.7309189 3.176003 -0.89731395 1.0865186 -1.6768048 2.1899347 1.4584256	4-nitrocatechol is a member of the class of catechols that is benzene-1,2-diol substituted by a nitro group at position 4.It is the by-product of the hydroxylation of p-nitrophenol. It has a role as a lipoxygenase inhibitor and a human xenobiotic metabolite. It is a C-nitro compound and a member of catechols. It is a conjugate acid of a 2-hydroxy-4-nitrophenolate.
24883465	1.6015596 6.338425 -1.9625816 -1.6905599 -6.2670255 -8.740225 -4.4796367 -1.0350674 3.8084586 10.742296 6.9910693 -6.0413036 -3.7692394 10.463796 4.1149597 1.5049598 11.208587 -2.6028333 -13.993626 6.0698547 -5.721291 -14.541245 -8.651274 1.1148243 -6.395169 2.2712746 -0.21042222 12.443504 0.54412234 -7.4656286 -0.2823134 -1.5785407 -0.9487641 6.333161 9.289808 1.4874223 -3.058264 7.4683743 -5.3903084 -0.22320396 -6.0418596 4.7496977 10.383742 -5.0506124 -1.0592349 -2.0784001 1.5627158 -1.0637041 -3.3258078 6.593426 7.275495 -6.4464493 6.7248883 -0.31882998 3.7667055 7.2142134 -1.9913121 5.7954965 -3.3764412 -0.95415515 8.185322 -4.796275 -3.7543318 10.025065 -4.3136086 -3.4915373 4.393843 6.0360875 0.9781672 -3.2943726 -4.918605 2.8277016 -8.467323 1.3977416 5.462764 -4.632247 -2.5385294 8.388851 3.7992215 5.169475 -2.600724 -3.2490182 -0.8826385 6.3950224 2.2628472 -7.114105 6.0033712 -3.0222785 10.665637 -3.511915 3.8615174 -0.5093259 -1.6176486 1.1158973 -3.2031975 6.9296794 1.1531787 2.2711906 -5.0642285 -4.742747 0.7262503 -8.187025 -9.449204 -1.2004026 7.620342 3.5906506 -5.4708915 -8.026404 -4.772491 9.173089 -9.904021 0.7315691 3.5446618 -1.3586415 10.197138 -4.6401296 -0.24743807 -0.5814637 4.5653133 6.040483 2.508627 2.3425877 -6.8800087 -2.3995051 8.534886 -11.0815325 9.2109585 5.339548 -5.087695 9.363173 3.8072515 2.9024866 -10.885256 3.0812414 11.443278 5.213108 5.6999984 2.1188166 9.443824 8.732699 -5.7162027 -0.22509736 -0.76031613 3.6435645 4.16666 -6.543334 -7.035833 4.150394 -5.05757 0.13423589 -0.8955961 -2.454954 -9.97464 1.0006058 2.5645876 -0.28522944 8.9240885 4.172289 5.7134295 -3.886786 -5.355309 2.171071 -6.8477774 -3.0252001 -7.414815 -2.4663846 12.055312 2.7028532 -11.423859 -3.1929426 1.9722272 6.0015874 3.2245176 -0.06890441 -0.9821271 -4.11072 4.13912 8.595105 -2.63457 3.2135832 -3.1638973 4.7586117 -10.475385 -0.8918493 4.7178793 -1.2517356 -6.9364805 3.9808297 1.8338681 1.2995689 7.552807 5.700619 4.4920673 -4.3911586 2.9780161 1.9144762 10.0319605 0.6465377 0.58145976 2.8447075 1.2226374 -2.1050246 4.5298853 7.5140624 5.4058566 5.377096 4.4066086 -1.1561681 3.590276 6.8594546 0.835991 2.1918538 -4.3720756 -6.8288713 4.0315123 1.0076741 -1.4530911 -0.82327944 0.07306069 0.57443345 3.076949 -5.8959913 -3.0272367 1.3646024 -2.208517 -7.211136 -1.1248438 2.2889533 2.3502529 2.3896523 2.0017574 3.047116 3.5125778 -3.6210876 0.11675575 3.2608647 3.0585847 -1.3268698 -3.7340875 -10.356562 -4.5315742 0.80333906 -5.270256 3.7875576 -4.531159 -5.0502167 -0.3842839 4.3078976 -2.9963553 -5.870099 4.4914265 1.4257777 -4.0992284 3.112849 0.6936951 5.1897445 3.9336815 -2.3357778 2.0390158 2.0840158 -6.947798 -0.71804094 -4.5922723 1.51997 -4.259933 -4.3931446 2.7049518 -3.0273767 3.4320772 -3.752014 0.85384786 -0.075730816 -4.760461 6.475635 9.710503 -0.6572255 -1.856004 0.32383335 -0.76317734 -5.037808 -9.090954 -4.378743 -0.68394184 3.1328883 1.7716849 -6.8253183 -9.193449 0.8194946 8.967255 4.0344234 1.4756466 -3.398751 14.022998 1.1965431 -3.4486287 -9.733765 4.382408 -2.2050235 3.3385067 6.5511885	6-methylprednisolone is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.
124202363	-1.4104532 5.2159634 -5.1304197 -2.9916139 -1.1484054 -3.7164645 -7.2470675 2.687943 -3.1904488 5.976102 6.3394985 -8.2255125 2.633776 6.5160356 4.929164 -3.1228607 1.6587393 -1.8287175 -9.87838 2.6429064 -3.6658142 -1.5191957 -1.2809528 -4.9115267 -2.464868 -0.63056993 -1.9052972 7.1133 -3.0729306 -6.784439 -0.6858583 1.548776 2.880661 4.181328 1.4924562 3.222306 1.1247321 1.8513116 2.856197 -0.56252944 -0.95981216 3.436965 -0.80630344 -4.083889 -2.7927535 -3.0257266 6.26589 -4.686663 -0.3116214 4.0031567 5.6480026 -1.7542682 4.156157 4.6513977 1.9908768 -0.111762576 -3.4669414 -4.4007726 -3.8292058 -1.1788459 1.2197709 -2.0967617 0.51712114 2.602794 -4.5302405 1.955664 0.5842947 0.80927634 -2.388542 2.8951604 2.2727604 2.5739758 -6.38506 -0.99859995 -3.3010097 0.48402312 -6.0657463 3.9597235 6.265799 6.5854864 1.0841552 -2.4349947 0.969348 3.0144618 -0.99790496 -0.3016637 1.3126438 -3.1495 5.600712 -2.9796715 -4.5834312 -5.3615704 -0.21556029 0.48698434 0.858439 0.5924069 1.7140841 -0.73860466 -2.8807433 0.010104597 -1.0392927 -5.018706 -4.726214 -2.6422982 3.027537 -0.06523432 1.2400057 -3.0161903 1.0049816 2.6367276 -3.6578736 -0.44937348 -5.9118605 -4.0007954 4.3069053 -3.5122368 4.2055345 2.1869519 1.8035161 6.344971 2.7128348 -2.638283 -2.4793677 -0.5730083 6.442725 -5.809531 8.025219 5.4937882 0.55813456 2.7738674 5.3677235 -0.07625046 -6.7757993 1.4505315 5.1336474 0.6661669 -2.3163943 -3.742883 5.350611 5.6725507 -2.9798574 -0.9601135 -2.0681913 3.8756201 7.4809346 -8.753648 -3.5688486 2.3376167 -9.110621 1.3334465 6.03392 -3.9473157 -10.9098625 2.130717 0.1406665 -2.2144794 2.5555036 2.7522657 2.7483554 -7.10027 -1.3870289 -0.5468439 -4.1102843 -2.010456 4.969917 -2.9631596 8.298199 4.0770035 -1.5272167 -1.772666 -0.7632799 -1.281948 5.273006 0.23473987 2.3853257 -3.930361 3.8726573 1.6893357 -2.3850722 -1.2065248 4.6901374 -0.4086031 -3.3884943 -2.8858879 3.9062157 0.34428355 -7.47827 2.7979655 -1.2052681 -0.21695603 9.912962 0.43917918 -0.90538543 -2.2336543 -2.9796858 -1.7650032 0.95649433 -1.905879 1.203125 -1.4881458 2.0817866 -6.992532 1.1639501 3.5592313 -1.3589152 2.3752432 -0.24866495 -2.7281642 7.3503866 3.2156405 -1.2658944 8.210926 4.4715157 2.8309839 5.1562276 3.9105086 -0.45415065 4.1856475 -0.751617 -0.89160156 2.320274 -10.239235 -5.8019323 -2.5808 -6.799916 3.4836688 6.344513 -5.423861 1.2579468 -2.2988682 -0.45411086 8.170338 1.6808548 -4.9291234 -0.41001502 2.7547238 -1.4465696 -0.04603331 2.091071 -1.4575295 2.007014 -4.5474396 -3.0870278 0.5355331 -1.6163173 -2.244862 5.372489 0.2321617 -3.818968 0.81519526 2.014797 3.3621478 4.9883084 0.3283597 -2.5892394 2.511652 2.6733503 -3.1449885 -0.61835444 -6.5604334 -0.5795743 -3.0033023 -6.3147664 3.703196 -6.163451 1.968201 -2.2236319 2.5976558 0.6490371 3.883259 -2.2775626 -0.8377355 3.2762294 7.2912827 6.970269 -6.2445874 3.6888542 5.6748323 1.3036668 -0.03267028 -6.128614 -4.614613 -1.9533536 4.048305 4.381041 -4.0103745 2.816748 -0.7226361 2.4846194 -1.5230417 2.8623438 1.1863828 3.4596434 -3.5553355 1.979305 -4.2640014 2.0009665 3.5019562 0.15511687 2.146471	3-methyl-4-[(4'-methyl[2,2'-bipyridin]-4-yl)imino]but-2-en-2-amine is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and 3-amino-2-methylbut-2-en-1-imino groups. It is a member of bipyridines, an imine and an enamine.
70769	-1.5127052 4.3143644 -1.2579381 -1.732089 1.819604 -4.463178 -6.483783 2.3475573 -3.2246962 2.402967 3.1058867 -2.240139 0.1884728 3.4480405 1.9045053 -1.4780625 0.46994475 1.3665466 -3.9843214 2.4202707 -3.168875 1.9019829 -0.927084 -2.3831127 -0.07196794 -1.1214852 -1.4499938 2.7979758 -0.93591094 -3.4742022 -1.0193408 -0.61910903 1.0491341 0.5818198 -1.1917777 2.0872426 4.3761864 0.22892427 0.10601814 -0.6789793 -1.9039686 1.8827784 2.5601919 -0.70123184 -3.106322 -1.9222199 4.865906 -2.5990093 -0.88111067 -0.06360684 4.5740714 0.53920865 2.0517669 0.65031606 -2.6658373 -1.1330837 -1.7450113 -3.4361753 -3.7697997 -0.019026577 0.9817589 -0.7565208 0.954018 1.1538815 -0.6071576 1.3720835 -2.320402 -1.0180386 -0.5032049 1.7741914 -0.73144424 2.1413195 -1.1240773 0.70055664 -1.5035731 0.62008893 -1.6375921 2.9190931 2.2013738 3.7424867 2.3917246 -1.0234766 2.480987 0.43812522 -3.2952075 -0.9668363 2.5847118 -1.3992906 4.164067 -1.2323319 -1.3977661 -5.360139 0.690718 0.6426623 -0.0028458387 0.8465629 -1.9047904 0.10782267 -4.0077534 -0.20735554 -3.245808 -0.768975 -2.0049844 -1.3622588 1.8025675 0.70899785 1.0398878 -2.4376156 0.24511476 1.9558167 0.17878032 -3.986795 -2.7272444 -2.3729856 3.8746507 -2.1436641 2.5803947 1.7521785 0.67904824 2.3330197 0.44606286 -1.6088697 -3.1244717 -0.2949592 4.7746377 -2.7908463 2.7276762 2.7519414 2.491477 0.6784697 2.5612745 0.84916985 -4.292777 1.2669386 3.6530519 1.7854216 -1.5957978 -3.7298102 -0.5950021 2.74554 -0.008497566 0.9368901 1.3411158 1.7184961 6.386599 -3.6111028 -0.83155423 1.7331715 -3.6107254 1.5080576 6.96868 -4.2123394 -6.464297 1.0935609 -0.8768407 -0.44987583 0.7998074 -0.29201996 1.2768486 -5.0029655 0.5516544 -1.4510654 -4.2774296 -1.4732226 1.7773834 -2.552727 7.6394777 1.5254973 -1.4368577 -1.6004322 -0.34326684 -3.743276 4.853208 -0.3201989 3.4075544 -3.114768 1.5965391 -1.7593552 -3.4687476 0.29211238 5.1779547 0.02847781 -2.100882 -0.854958 3.4219196 0.4865121 -4.542383 1.9510354 -2.5302799 -0.8200666 6.2622404 -2.8648155 -0.97750527 -2.3068514 -2.8782785 -1.7062523 1.186765 -0.73738545 -0.38674492 -0.30489066 2.0146956 -5.7192597 0.37785235 1.6819328 0.40148526 1.8990142 1.691995 -2.045156 4.8697214 2.3745494 0.17562321 4.5567937 1.8952986 3.271097 2.5579255 1.1295692 -1.6429498 2.145264 -1.3424953 -2.2391462 2.4019778 -7.896853 -3.7897308 -3.0615563 -4.278273 0.9262215 3.330905 -1.8824252 1.4004576 -2.327662 0.6476736 5.495127 2.113 0.1348747 -1.8708767 -0.3019021 -2.3529189 0.94572973 0.7426632 -0.4549109 0.22661047 -3.788137 -3.8363125 0.380155 -0.82300377 -1.5008761 2.5711498 -0.2789083 -4.1027346 1.2429843 1.881168 4.4571733 4.08805 -2.0620646 -2.757091 0.7779856 1.3200029 -2.3564906 -0.9061142 -3.272342 -1.1845887 0.39850143 -3.800266 2.2436934 -3.8759406 -1.8467101 -3.02513 0.34232488 -0.055723503 3.6049047 1.5789821 -1.3450453 1.4345305 4.312346 6.8902054 -3.0795567 2.115735 2.4598298 -1.9729668 -0.07173488 -2.7863774 -4.388373 -3.0548801 4.275737 1.7543628 -1.0267187 2.7941537 -2.1600475 1.0348266 -0.56595534 1.4057856 1.4520422 3.3983939 -2.475847 1.4641411 -2.0980003 0.20316087 1.0155922 0.104708515 1.7639955	1-phenylpyrazole is a member of the class of pyrazoles that is 1H-pyrazole substituted by a phenyl group at position 1. It is a member of pyrazoles and a member of benzenes. It derives from a hydride of a 1H-pyrazole.
121232678	-4.366148 40.506172 5.8858075 -61.080772 6.930406 -79.440865 -18.136429 25.752924 -26.313194 19.32069 34.151714 -56.3569 -3.5174606 -11.589262 -0.9615497 -35.68362 8.098667 -11.550075 -73.32823 38.35219 -60.177353 -42.13608 -35.42141 -58.643944 -27.011578 23.074148 35.459877 41.470505 -26.697958 -53.048046 4.0062532 -27.054176 -0.0060625076 52.978527 36.31265 23.593498 -9.222893 41.863155 5.5330787 54.61306 -33.316307 -6.50833 -9.479809 -6.809633 -68.178185 -10.484681 7.66292 16.637022 -20.510612 62.27802 46.265682 17.625713 15.883996 27.935762 41.446102 -6.8676295 24.653814 10.268222 -17.594168 -18.97469 0.7909792 -26.310232 41.64057 24.753744 -40.455944 26.147192 31.474363 21.236986 -2.4638553 4.5647044 2.253467 44.088326 -60.23643 6.557157 -26.792929 -11.419545 -45.432037 8.569923 17.792273 56.18795 -56.926308 -40.8063 -31.354492 45.688972 40.1431 -26.154142 16.29685 29.51386 52.8666 -5.567396 -9.720682 0.41961104 -15.572718 35.08304 -11.691164 6.061423 10.058325 -4.781687 -33.56614 14.626771 22.66961 5.3028803 -46.473507 -25.241737 17.532337 -17.119555 -14.58168 -9.88187 -4.834297 53.727676 -50.74421 -25.812977 -38.36154 11.314083 36.828377 -29.620262 18.46765 36.634377 21.302471 51.787025 32.42049 -6.044203 -44.35384 -6.9158483 43.56737 -76.26746 84.74831 72.75886 -5.448202 33.980934 76.66033 3.2968593 -60.40403 66.81994 61.845062 -8.82533 -13.17744 -15.03439 87.7895 17.942299 -19.831482 -25.899094 21.519726 47.812313 79.926605 -72.08061 -17.587086 51.95065 -65.691986 2.5430346 34.33119 -4.8859477 -40.726955 18.768969 -15.748003 -4.17918 59.751125 32.15252 65.17593 -39.16069 -76.292404 -2.780529 -39.093597 -47.505676 29.61307 -49.26081 102.139084 35.28635 -42.681515 -1.2418559 -18.861292 38.62916 29.628902 5.010672 1.5096172 -31.570833 77.26011 69.34461 -79.50191 -79.18696 41.606445 -6.300043 -40.46872 23.20162 44.233723 13.5959015 -21.93405 9.032665 23.380007 41.093166 71.20326 46.386375 13.647835 -24.917685 -30.214476 8.247063 25.686419 23.446907 15.122209 -6.7487373 -22.887115 -45.184162 19.982721 47.93148 -3.185457 -15.928813 31.720634 27.602028 30.580223 44.72545 10.134249 9.718071 5.6081653 -12.93927 20.259918 36.04019 -51.505573 1.8256631 21.244225 -3.0692825 12.741558 3.0496366 -38.544914 17.179276 -67.1787 -0.98576736 -13.83735 7.919656 -38.92752 31.389473 -3.3155289 21.315142 -49.65978 -24.543777 18.122063 28.998232 40.59793 -1.4948025 -11.413202 3.1339402 26.243593 2.147667 -11.7384815 -13.006023 16.0105 -25.452288 6.785824 -9.831101 -34.62604 22.806034 59.66383 30.29123 -3.3922863 31.00384 -22.34306 17.650795 53.729134 -42.634766 9.475964 -19.017754 2.6688216 -47.322704 -14.902092 4.451797 7.6866527 1.5867041 22.097246 37.397373 55.05393 -17.049513 -17.512442 1.6983212 22.09822 38.495373 71.05185 -10.838552 -7.8162036 1.9370123 -12.433589 -6.85468 -40.760582 -11.375293 -13.746058 21.09672 56.163486 -11.39697 5.7981853 1.1917127 37.45257 -18.439375 69.143585 -12.875629 51.848793 -23.759998 -4.9728007 -61.022427 13.973509 0.9562601 35.541695 28.819153	H2N-NLFQVVHNSYNRPAYSP-N-[2-({5-[(2-{[alpha-L-Rhap-(1->3)-beta-D-Glcp]oxy}ethyl)sulfinyl]pentanoyl}[2-(4-amino-4-oxobutanamido)ethyl]amino)ethyl]-G-NH2 is a carbohydrate-functionalised sequence-defined oligo(amidoamine) in which an Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-Gly amino acid sequence is linked via its terminal glycine residue to the terminal amino group of a (2-{[2-(4-amino-4-oxobutanamido)ethyl]amino}ethyl)amino chain, to the -NH- group proximal to the amino-acid-linked amino group of which is also linked an alpha-L-rhamnosyl-(1->3)-beta-D-glucosyloxy disaccharide unit via a 5-(ethylsulfinyl)pentanoyl chain.
139072	1.2517538 8.156857 -0.3445235 -5.819359 2.886297 -6.322786 -5.9086313 6.7447133 -1.6768992 3.6694038 7.505876 -8.191853 -0.06878415 3.3604558 2.2909257 -4.764528 -0.30549276 -0.11259292 -8.855405 2.5116773 -7.082384 -5.528618 -4.3819857 -7.099224 -4.1906056 2.5792716 0.58793706 4.7171397 -2.2025237 -5.989052 -0.98105305 -1.620622 2.4304974 4.7785897 2.7395604 6.1194754 -0.9209663 9.036242 1.7577739 2.7576864 -3.796893 -3.3448126 -0.8498069 -1.0826272 -4.6176972 1.2985166 5.188211 -1.3743715 -2.4789174 3.651489 7.409647 0.38370118 4.3398275 6.643095 3.0278852 -3.0911617 1.9657116 -1.5415212 -3.7387412 -1.4673936 1.5932255 -3.1007164 1.7068663 1.6103308 -0.43588558 2.0959709 2.5910602 2.0371752 -0.35714257 1.1124953 1.5056695 -3.5675545 -2.7344882 2.259375 -2.5545433 -1.5448936 -2.0595434 4.3141594 7.5248265 2.0223455 -2.7677605 -6.3819995 -0.73883456 3.715707 1.5425377 -2.211025 -0.6997888 2.5222743 6.337364 -2.308372 -1.5356898 -0.35498613 1.3338059 0.37563163 -0.5440885 0.23622738 2.3897974 -3.176515 -1.6438435 3.0809412 -0.27092806 0.38384694 -5.689731 -1.354286 -2.675484 0.90633005 1.113654 -1.3053342 3.840594 4.3604045 -7.428291 1.0506417 -3.5311232 -1.543984 3.563195 -2.7337012 -1.7221692 2.0497024 3.4916615 7.8579297 6.7604556 -0.016752344 -8.068371 -4.790722 6.4741254 -5.864052 8.311229 5.2470984 -1.8092912 3.3627813 3.153538 -3.4450083 -6.112503 4.3487277 5.675169 1.9244176 0.85568887 -5.4599304 9.675253 4.080303 0.38220555 -1.9444892 0.40586174 6.642724 8.338891 -7.01533 -3.9257197 9.183536 -7.001738 -0.4130026 5.9754615 -2.3847961 -7.9639378 0.36849424 -1.8996646 -0.3299826 6.3501167 4.281526 4.0692863 -2.3658495 -5.019771 -0.14955394 -7.603651 -3.0384183 5.727019 -4.4145484 8.68931 6.211988 -5.042289 -2.1733415 1.6042104 0.09798744 6.3070264 -3.776196 3.5575187 -1.1000539 9.189595 2.6390398 -5.005876 -1.4156502 2.722578 -1.5367016 -3.2791657 -0.56105626 4.1394744 3.948675 -4.6097045 2.5879927 1.4389539 1.152327 7.216537 3.3440413 -2.3916817 -2.398187 -6.6295033 -0.86037487 0.7604975 0.54790914 1.9555378 -1.4416206 -4.008104 -5.24893 3.1096315 6.329688 -0.8556547 -1.6109902 1.9684958 -1.6936938 5.427688 4.3493705 -3.0346487 6.128414 2.3268492 2.0219631 3.566105 -0.056607753 -2.600404 0.9733262 0.79899037 -1.6563406 0.5398947 -4.590463 -7.189478 0.5352708 -7.089968 -1.1112444 7.5307593 -4.322554 1.4155604 -2.583035 -1.8575855 5.514626 -0.6822361 -2.629379 0.47355136 2.0069387 1.6937647 1.8801887 1.9830915 0.9579412 2.5140796 -5.6886163 -4.075297 0.24198368 2.006612 -1.9559581 5.892842 -0.71401626 -5.2089434 2.575586 4.1026344 3.7673938 5.877558 -0.8593593 -4.8820357 -2.263561 5.49878 -5.915506 -1.3194222 -8.625484 1.7842091 -5.07285 -1.7205544 3.7537355 -2.601766 -0.10251677 0.24647027 0.5607482 4.1048865 1.9579635 0.48273447 1.3375099 6.0762925 6.3720355 9.657822 -1.6014651 3.0254912 -0.32970297 2.088358 -1.0808153 -6.4943423 -3.708452 -0.7586856 2.185722 6.3324013 -1.558499 1.4519984 -1.1688696 3.364928 -1.4246106 7.976801 1.9105092 4.443682 -3.2587159 4.17292 -3.7743883 2.250476 0.4079467 1.976757 2.4610112	7-nitrobenzoxadiazole-6-aminohexanoic acid is a benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at positions 4 and 7 by (5-carboxypentyl)amino and nitro groups, respectively. It has a role as a fluorochrome. It is a benzoxadiazole, a C-nitro compound, a secondary amino compound and an epsilon-amino acid.
3036931	5.1480136 19.966198 3.4271746 -6.0701923 4.9727707 -25.004807 -2.0768077 13.460316 6.507292 11.914303 14.275237 -14.008311 -1.308424 10.032338 5.91674 -7.064824 7.460951 -2.6209157 -32.67856 15.311823 -19.946426 -17.26387 -19.097017 -14.433095 -16.876831 4.862058 4.001878 17.66018 -6.22758 -13.799164 0.5600258 0.53150153 2.7191262 16.059752 19.700966 7.507828 4.0930753 16.04393 0.059102193 2.6341956 -11.738995 2.6520739 -5.224869 -8.111433 -17.969727 -0.625266 8.229373 0.28376412 -1.5150515 10.105593 19.99727 -1.1195813 10.4976845 10.348533 17.653069 -3.6642551 3.323114 -0.2835304 -8.240105 -13.036369 4.128509 -11.587194 11.979187 16.42707 -7.050312 -0.6203452 6.87979 3.1756327 4.484858 4.170623 -0.2079311 9.045757 -21.600128 7.703023 -0.7531213 2.17786 -18.70722 8.985295 5.4731607 7.698518 -7.735848 -8.143345 -1.6192129 9.205093 1.9437187 -3.7774615 11.718298 5.9725127 15.986549 -9.902363 -5.494406 -3.3483138 5.6943307 4.5904183 -6.409041 1.2526835 14.215621 -1.5248469 4.427774 2.0637333 9.3028755 7.391489 -10.9575405 -1.5414366 0.4734608 -3.926162 -0.14742304 -0.24867383 5.612358 20.720367 -17.226093 -6.2967377 -11.287085 -2.5355425 13.474299 -3.309524 -2.5154357 2.1828074 12.223576 12.470697 14.819763 -0.8503219 -24.456656 0.03974776 10.298163 -19.773123 28.679516 14.368704 -4.0439053 18.974997 12.271401 2.0116413 -18.791433 18.964346 25.54053 0.60144216 6.6774306 0.61855066 26.39386 16.544754 -1.76665 -5.752055 3.1853585 15.624734 26.313326 -22.017052 -6.958474 24.588575 -22.538834 3.6211066 14.982243 -0.37919116 -23.821142 4.7590384 -5.9979153 4.404628 18.790066 19.462648 21.752098 -12.610287 -12.475282 0.6874971 -21.461227 -9.586788 5.8644757 -11.200273 30.700592 10.935248 -15.36105 -3.6788504 5.5365973 11.509977 12.25175 -5.761893 0.9582643 -7.5462193 22.97785 10.30795 -1.9553096 -3.8530908 1.6065193 -2.7402725 -6.3974323 -0.920487 14.431052 1.6386467 -1.9024655 -3.4491167 2.174089 -1.8982098 15.622518 10.513421 4.56784 -6.142028 -3.9828055 6.453851 3.4345682 -4.2099514 -3.0519972 -2.0919435 -7.1878624 -9.479959 12.137319 16.55579 1.6427857 4.2775927 3.2859817 -3.3020368 12.280728 13.34501 5.5842953 3.3537247 -1.5126722 5.1855907 0.8361664 13.208602 -5.285383 9.218188 11.725711 -0.21869607 -3.6464918 -10.176821 -7.565108 7.948615 -15.111322 -10.549155 -5.5547185 2.8410518 1.6743202 -1.6180271 0.57645273 13.4152 -7.2464924 -4.7591653 0.21518975 1.963834 15.799503 -3.8778305 -3.0877962 -5.915467 5.26445 1.9841076 -1.1005803 -4.636899 11.5835905 -2.6171317 0.44330353 -8.641241 -3.872001 -2.780522 13.753498 7.972871 5.0229087 0.45542455 -3.105837 8.504344 3.0720787 -19.234398 -3.782941 -0.47632116 -3.678187 -7.9165416 -4.7628884 -1.2628026 5.655563 -3.3373961 8.9574 3.6539173 8.053732 -6.4561324 1.0124804 5.1649485 11.749386 -2.265223 22.944035 3.9377186 -2.136036 -12.160369 -0.97820354 2.0991826 1.4912987 -6.3147287 -7.7366514 2.19285 11.97403 -10.793326 -1.0201335 -5.883053 8.694288 -5.9170794 14.423941 -4.638853 15.334168 -7.6802773 0.533749 -17.962282 -4.224851 8.018118 6.4120507 6.5545177	Isobutyryl-CoA is a short-chain, methyl-branched fatty acyl-CoA that is the S-isobutyryl derivative of coenzyme A. It has a role as a human metabolite and a mouse metabolite. It is a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It derives from a coenzyme A and an isobutyric acid. It is a conjugate acid of an isobutyryl-CoA(4-).
91852563	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076037 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.056218 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.106868 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.6275063 11.929899 0.50187653 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.723725 1.2086354 -8.1484165 -18.997438 14.477345 -2.034885 2.149269 -8.80338 -8.832501 -6.0497723 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675827 2.2456665 -0.8849635 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127227 12.198043 5.784292 0.05041632 3.8765008 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763754 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465324 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275759 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.14635 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915823 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.68873054 -0.170643 10.499933 2.9981654 -2.3677132 -10.28207 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.3952419 -8.576841 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.2984996 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->4)]-beta-D-Glcp is a glucotriose that is beta-D-glucose in which the hydroxy groups at positions 2 and 4 have each been converted to the corresponding beta-D-glucoside. It is a beta-D-glucoside and a glucotriose.
70789026	4.24268 12.966146 5.2901134 -11.61806 4.5206437 -18.574314 -2.2347236 9.472177 -2.308654 6.4502892 9.124946 -16.036478 -3.6810472 -0.42827275 -1.021969 -6.675184 -0.64258313 3.7234602 -25.164764 4.8155055 -14.401284 -14.982117 -4.909465 -21.407778 -9.561137 14.251301 2.8497927 13.510896 -7.9362535 -11.963684 2.0131624 -8.0518875 -0.23304003 14.211875 18.940445 9.081796 -8.737624 24.849234 -3.4619567 11.746194 -10.801573 -12.95287 -2.8587713 -4.585155 -17.815477 0.8669918 -3.3324354 8.059255 -2.4626698 18.567308 16.365557 4.70137 13.8618765 8.3230505 16.638746 -10.8330345 2.0519164 2.5834656 -2.8188033 -6.410919 0.8243647 -20.669312 5.806106 21.591 5.867215 1.5160316 1.5626503 -0.36081576 3.2867923 -6.2331777 -0.48995823 0.13722786 -12.791573 10.868921 -3.2052386 -1.1681881 -9.848625 12.859048 1.5841477 3.3376958 -14.25304 -8.581193 -1.7765472 11.407563 4.5983 -2.0791965 12.324512 7.1345835 21.980324 -9.22899 3.454329 7.9994326 7.3659463 -0.6871371 0.4728912 -0.7207631 8.586801 1.2325271 8.881354 10.152269 13.285554 9.063633 -14.241236 -1.894544 -7.814526 6.5827184 1.8442577 4.5679975 6.260665 16.119976 -12.87194 8.875698 -10.046029 -2.651782 10.301517 -5.75185 -4.3048673 7.9986596 14.772869 17.173431 22.154943 6.7050405 -19.683504 -2.3117275 7.904726 -28.95357 18.666342 21.617481 -3.7653136 14.359106 17.471718 -6.242559 -11.737489 13.529438 21.274714 -2.703818 10.302888 1.3240081 27.986673 4.2704988 -12.031843 1.1929256 2.7282 9.209788 27.587828 -24.883944 -9.976303 24.103596 -18.30487 3.4733274 11.107737 2.374245 -16.081532 5.607584 -7.7359004 7.71074 18.926453 20.441711 30.249681 -4.212809 -22.428795 4.5649977 -14.446938 -11.551443 14.026644 -0.6045753 23.003614 15.355709 -13.541804 10.360804 11.000282 20.871078 1.6699091 -0.5679236 -5.033974 -1.0606523 26.837156 14.629065 -18.663847 -20.881823 -3.1930642 3.043364 -12.017003 3.1072516 11.5955515 4.514529 1.1181172 -3.0039039 9.34593 12.897663 7.2521358 22.828207 -3.1082609 0.33085793 -1.5324388 5.225401 2.061853 11.31058 5.965207 1.7151484 -10.49886 -2.8857653 8.788116 11.816813 5.7977395 -9.78699 0.032870054 2.3119206 2.4995167 7.042933 -3.8948193 -2.7804744 3.6082366 -12.620211 -3.353134 3.4978752 -12.86531 -0.7405082 17.075665 -8.507606 -6.645657 5.8670387 -7.446886 11.056124 -27.514254 -3.4981902 -11.573785 0.8721424 -8.072174 12.126798 0.24783033 4.3055677 -8.896419 -5.1579795 0.66871715 0.09303607 22.539028 0.41085166 -10.878174 0.12663524 -2.2714913 -5.717448 4.322201 -5.3079343 12.434929 5.8381205 3.1952374 -7.3544436 -5.9483433 9.347663 10.474863 0.061050117 -3.650551 7.2640343 5.583011 0.31604838 8.125239 -18.254574 -12.729182 -3.364632 0.2366547 -10.089388 0.52257586 -6.6219883 11.288674 -1.6372161 4.184209 -7.7885895 16.282297 -6.5954537 -7.22966 -4.1355853 2.7311125 1.351728 10.323763 23.272472 -7.246843 -12.236225 13.972333 -2.3745499 -4.2110734 -4.9938707 -5.0418115 -3.7593498 19.316292 1.4653287 0.17795625 -4.3185177 13.570813 8.652319 15.115863 0.5679934 18.104172 -2.877441 6.43926 -18.455439 5.0297017 -1.2278045 11.343359 10.0739565	Ins-1-P-Cer(d18:0/14:0)(1-) is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as myristoyl; major species at pH 7.3. It derives from a N-tetradecanoylsphinganine.
6261723	0.099737674 4.141043 -2.3515377 -2.9026399 0.3355077 -6.828024 -6.731516 3.4797316 -3.5179145 2.367623 8.7672205 -8.037827 2.5105598 11.274764 5.557166 -2.6487813 4.517712 0.17550844 -9.382144 4.548642 -3.680063 -3.3811555 0.5502536 -6.5144157 0.77611357 -1.2220253 0.27023673 8.467419 -3.701064 -2.9185605 -1.1558251 -0.8794909 3.4807026 2.6462142 2.204465 4.8136396 2.115315 2.0926383 1.4738669 -0.93063706 0.3134793 1.5143933 0.506987 -6.18988 1.5169255 -1.8043458 7.717247 -3.767912 1.2438908 3.9403787 6.0546246 0.40369356 1.8191288 3.9575298 -2.437074 -0.18475622 -4.9329987 -4.8142867 -1.7335472 -0.10983135 -2.1709263 -1.0077041 -2.398797 1.3613478 -0.6142358 2.0706377 -0.5712775 1.8258097 -0.7052363 0.44508344 2.9631236 -0.4883423 -1.7370659 0.10719383 -2.2156441 -3.2642248 -6.618785 9.828525 7.5319686 7.239339 1.9989284 -3.2136548 1.5990092 0.88819885 -0.47893584 -1.0505533 -0.8802738 -3.3251836 8.273663 -4.1511903 -1.3963414 -6.821246 0.9166832 -0.4039601 0.48037913 -0.2746001 0.6791082 0.34793964 -6.33416 1.3548821 -0.7681298 -6.8237386 -5.5629616 -2.082572 3.83332 2.4653614 0.7000953 -4.54173 3.1696556 -1.2018301 -3.599056 -1.5429784 -4.8303576 -3.3870804 5.981567 -3.9594965 1.9323422 0.85892165 1.9785562 7.5557165 3.410113 -0.48467243 -2.846105 -2.466906 8.14976 -7.7414513 4.263594 4.79314 -2.7395275 1.7178979 4.0283856 0.6344615 -7.0237985 0.24577856 6.9486666 3.2899878 -2.8943903 -5.3250437 2.1736412 7.226215 -1.6551517 -0.36722857 -1.3801895 4.8013573 9.597656 -7.2354817 -1.2026707 1.9640838 -5.935315 -0.29627633 6.894199 -4.560382 -12.355863 3.4203763 -2.2764306 -0.13982548 1.6597363 1.4104941 1.173277 -8.389071 -1.319555 0.90927297 -0.914793 -3.9338386 9.14532 -0.69145983 7.7030754 5.6397147 -1.7319436 -3.2173078 -0.64321744 3.1130888 5.5708904 -0.7398925 0.5901208 -1.3796711 5.0542245 -0.7791945 -3.5654461 1.7283834 5.7018447 -1.3868921 -7.4538293 -3.7698038 2.3557475 -0.58767027 -7.742852 1.8065782 -0.94809526 0.26314592 7.1545186 -0.8554929 0.0012614876 -0.82107556 -4.0821505 -0.8981259 4.866625 -1.4112937 -0.4843604 -0.8731968 1.6284902 -7.592041 1.0130231 2.0583642 -0.3461005 0.3701471 -0.40872008 -3.6307468 6.675843 1.0652455 -2.2186491 6.659556 2.9966905 -0.17698851 4.302606 1.3459327 -0.011783615 2.3656082 -1.5254228 -4.030935 0.90583944 -7.0804596 -7.053322 -3.2079215 -5.8426647 0.98330534 7.013753 -3.4892035 2.018929 -3.3889778 3.4516342 9.854441 4.1535077 -3.1215415 -3.1987576 -1.929746 -3.074969 0.2452695 -0.8233171 -2.462586 0.1192818 -5.014505 -3.2029624 -0.58121383 -0.28778812 -1.0787171 2.677656 0.18752752 -5.2010145 2.1881785 0.45870158 5.6419044 3.4804702 -0.755635 -3.2361493 -0.8333823 4.5987577 -3.0672138 0.037548546 -8.194566 0.059136614 -3.9074888 -6.4500437 3.3856642 -7.8785653 0.80093807 0.00754413 -0.08455204 0.77704644 5.101288 2.5926454 -2.9880805 0.30833453 8.032888 7.0629883 -2.911641 4.056889 7.5315647 1.8057587 -0.915063 -8.841962 -5.0584054 -4.442415 7.8818784 3.1716418 -2.5735443 3.5274487 0.57033885 5.989721 2.3273618 0.6107555 2.1595533 5.0320263 -2.0793412 2.4161282 -3.3286195 2.0232093 0.21304192 0.074514925 3.6516945	Rataniaphenol II is a member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2, a methyl group at position 3 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of phenols.
622222	-3.9110117 3.1791167 -2.8748345 -1.1167252 -0.36141214 -6.5941057 -7.128925 1.1684641 -0.5273291 1.1393929 7.050969 -7.8155513 -0.28007895 11.953151 5.864556 -0.7359445 5.8822956 1.1112199 -10.69486 5.3087673 -3.2816691 -1.7639978 0.97947323 -4.7590866 1.1715864 -1.9807739 -2.0535421 8.297405 -2.7921884 -3.6081176 -0.80281734 -1.5118538 3.7258286 3.5479066 0.48003528 3.7488236 0.37698522 1.2941737 0.8871956 -1.4484851 -0.4251847 3.1507154 -0.38873506 -6.2756205 2.0595195 -3.403947 8.321497 -5.460488 2.24194 3.016702 5.8820887 -2.3309588 2.9560487 4.0770063 -3.0947504 0.4111575 -5.4822693 -5.3385725 -5.5127425 -2.480163 -1.888939 0.3324419 -3.1464536 2.1204672 -1.8768435 -1.1473762 -0.011238255 2.2876072 -1.620049 5.233042 1.4242029 0.077338085 -0.45385838 0.6130522 -1.9481058 -3.9366949 -5.791522 9.714013 8.525392 9.713176 1.4252391 -4.081858 -0.1579392 1.193871 -0.7271709 -0.62331635 -0.85134315 -3.4853122 10.055881 -4.1066675 -2.3031526 -5.248763 0.38629705 0.9403161 1.3574092 2.8890502 0.81350344 0.31445822 -4.19154 0.70678794 -2.9627223 -6.1644607 -6.264229 -0.56887203 3.463188 1.7062832 1.2205029 -7.363985 1.169956 1.2807455 -3.2174995 -3.0143526 -4.51056 -1.5533543 7.726942 -3.4367394 1.5191698 -0.29374352 2.5790315 5.5777035 3.1999054 -0.8575138 -4.851413 -0.7613367 8.520384 -7.095112 6.0448027 4.8080735 -2.8109806 2.9236557 4.1967354 0.6106761 -8.20947 1.4413259 9.2801895 5.0466433 -1.5174959 -3.3910546 1.1542482 8.687549 -4.3839784 -1.6488099 -2.5831203 3.633591 9.678507 -5.0194283 -2.3370318 1.005921 -4.977071 0.90371287 9.324043 -4.388525 -13.516288 2.2457523 -3.0561275 1.7192663 4.521223 0.35067004 0.390444 -7.8572693 -3.1462135 0.060702533 -5.061636 -2.8753297 7.563091 -4.492048 10.703183 5.034116 -4.3320465 -4.0802007 0.39500365 0.08640689 6.549331 -1.3118674 3.5521567 -3.0723095 3.1794648 1.7384545 -4.7358227 2.4792714 6.641571 -0.028912865 -6.145977 -3.8414588 3.8559372 -2.9897294 -7.335543 5.3963685 -1.9099772 1.3643565 5.503297 -2.502041 1.2409194 -1.0035475 -5.9273314 -1.6528771 2.8276615 -3.0910153 -1.7390106 -1.0719396 3.388815 -8.560327 1.5646316 2.2030544 0.11991699 2.4072208 0.0046300404 -3.374454 5.298785 2.4473276 -2.1544828 6.85596 0.27035403 1.889965 4.4234304 1.262554 -1.4168835 4.0714216 -2.439099 -2.543714 3.2440484 -9.703722 -4.609192 -3.720912 -6.6397877 -1.8228004 7.893304 -3.4387987 2.413922 -5.493676 4.4705396 10.12884 2.3647664 -2.660654 -2.6879144 -0.06276559 -2.1789038 0.49766582 1.2263069 -1.9941887 -0.058746234 -6.9537416 -4.9773307 0.07181363 0.12430793 -1.9271361 5.3600125 0.5398296 -3.632018 1.2102755 2.582764 5.918154 5.6689525 -2.3244226 -4.349015 -0.7097682 2.521557 -5.2587404 2.031144 -6.9756823 -0.35128108 -4.910842 -6.9552097 4.941014 -6.813278 -0.27872366 -2.5156226 0.97619116 0.7172308 4.8352313 4.1684475 -4.5164213 0.73014355 11.153456 10.769048 -2.7654212 4.540557 4.3742466 1.2252891 -3.002703 -9.94728 -7.527412 -7.8277173 7.2828116 5.5164366 -4.8399515 4.5084 -0.060115486 5.757827 0.2550828 0.71946657 1.4870796 8.5636635 -3.5423994 2.926002 -3.6332548 0.95923764 -0.3427775 1.8933316 5.2641807	Piperlactam S is an organic heterotetracyclic compound that is dibenzo[cd,f]indol-4(5H)-one carrying two methoxy substituents at positions 1 and 5 as well as a hydroxy substituent at position 2. It has a role as a plant metabolite, an antioxidant and an anti-inflammatory agent. It is an organic heterotetracyclic compound, an aromatic ether, a gamma-lactam, a phenol and an alkaloid.
146014740	-0.19469307 19.16424 1.4379816 -6.4391747 8.474109 -21.439985 -2.1047013 3.926708 7.5876875 9.750155 -0.197941 -12.964958 -14.777756 5.5203886 1.1382954 -10.751877 5.422556 -2.4791937 -42.879753 18.147263 -17.187494 -25.147446 -18.684284 -23.681044 -19.715649 17.54856 3.176587 20.820734 -9.18184 -13.575387 0.34073862 -4.110412 5.0634203 25.435505 32.605736 2.0238564 -15.067061 34.745846 -9.17444 3.231656 -20.25675 -3.30315 -3.273792 -0.1849055 -20.027107 -1.6514026 -1.1215081 9.502068 -4.0403743 34.20115 14.976187 -5.400444 18.336908 2.419491 19.992231 -4.819459 -2.197102 8.107596 -5.986801 -11.595673 1.6959336 -15.1089945 6.421504 20.93761 -2.9775238 -2.6446247 8.184535 2.4780645 0.9887949 -7.4528494 2.014454 16.311785 -19.553995 7.5990534 -2.6194775 -8.554488 -27.288185 25.293543 1.9370985 8.17385 -20.250475 -17.665068 -7.035919 7.255266 8.517398 -3.760613 12.92175 12.962871 36.9679 -12.346854 -4.9058957 4.236365 1.9636372 6.773901 -9.921295 -7.8005185 11.912085 -5.934598 6.2862163 6.4951954 21.424759 2.5336227 -22.463999 -5.827093 9.599339 7.2089868 6.2281656 -5.2521873 2.1353652 30.74923 -23.333368 9.251852 -12.631547 0.46902126 28.603008 -13.36456 -3.8407054 4.704999 11.195866 27.595388 25.830425 1.8316369 -33.77055 -5.3641953 15.272404 -53.536957 45.056213 17.684938 -14.899684 26.462748 23.056578 -12.408278 -20.314493 36.162773 42.679867 7.64931 9.617774 -0.07063367 36.539818 21.959085 -19.00267 2.564503 6.4621205 13.972218 43.449333 -24.19636 -17.368225 43.56335 -31.257332 8.4387455 20.075022 10.668366 -10.427014 3.9261754 -13.315047 14.882402 39.736713 28.094091 42.51754 -14.691045 -36.82204 -3.3109984 -28.242476 -6.6877275 21.970438 -8.855819 46.776306 19.255733 -21.862963 8.31325 16.548887 21.68688 14.228145 -12.284684 -4.688638 -6.75826 35.145184 24.719206 -17.867695 -19.36857 -12.578714 3.91889 -19.65881 -5.526559 12.867375 1.6977606 6.463481 -7.7240944 12.592903 3.2336736 17.51356 23.845137 0.85710573 10.017935 -5.857892 9.572586 1.0379107 10.633345 5.858104 4.1714797 -13.950919 -9.638098 14.532637 27.316803 12.0570755 -8.225767 -7.5574374 1.9371667 -7.589689 15.435806 -3.507034 -7.699837 -5.073143 -19.258703 -2.036245 16.945305 -10.880622 2.4447205 10.035749 -6.1708965 1.4978436 1.792273 -6.9852443 15.585045 -30.774725 -17.319809 -18.241407 0.64254206 1.1806204 7.8179483 -1.7161857 7.1847057 -3.4806552 -5.9970813 -2.6979058 6.6292706 31.763464 1.6778489 -18.890125 -5.1041346 8.107094 -5.5513296 1.5853281 -7.1174397 14.825744 -0.3392833 9.422068 -13.064062 -4.0373297 6.520409 15.1409645 5.204714 -3.312535 9.472832 4.637947 12.023393 11.393775 -37.013283 -10.031416 -4.3099575 -7.207109 -18.207762 -1.5613614 -8.984922 19.095009 -11.238282 11.383002 8.605561 17.690437 -8.464003 -7.4212036 2.1660018 10.806119 -0.73122835 31.059353 28.157127 -5.5632634 -23.46685 10.1233635 5.4661736 -0.7326294 -13.107032 -4.288965 -6.3467283 27.804123 -13.562244 -6.0272374 -3.9540672 25.032534 6.4288244 10.415098 -9.630367 32.99533 0.10880483 19.48938 -30.210085 2.6771362 -0.8418983 13.924819 12.551068	N-(3-{[alpha-D-GalN-(1->4)-alpha-D-GalN-(1->4)-alpha-D-GalN-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a trisaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a trisaccharide derivative and a member of biotins.
51351780	-0.7234872 14.946984 4.3454614 -11.512078 -1.8312688 -31.829405 1.6112009 7.955862 12.958229 15.074507 9.325449 -13.762424 -6.864956 10.795422 9.952469 -13.205622 9.524111 -10.849336 -43.621006 11.107117 -12.325247 -28.04082 -22.42774 -17.770283 -18.792883 2.3881907 7.067685 27.488462 -5.6912036 -16.732477 0.8983303 -4.3952174 4.5804553 16.307549 34.61302 7.3499136 -6.358272 21.134985 1.6028613 0.8179715 -9.973 2.650294 -3.5749931 -9.015688 -16.265476 4.0173244 0.86479026 11.03554 -2.9671159 30.877388 22.487036 -9.132616 23.382156 12.464112 29.133137 -6.5669155 -7.0585046 8.976104 -9.235537 -12.641265 11.744177 -18.047304 5.9417205 20.541662 -11.666396 5.982936 11.625718 -0.3060804 9.405994 -9.874108 6.377768 11.934372 -30.48058 9.108327 -4.5592947 -6.490954 -33.288803 18.42133 4.1265483 -0.053040087 -21.156858 -10.632555 -11.322511 7.696606 9.197601 -4.919186 17.412699 3.8516011 22.409674 -6.7431407 -4.002259 4.5854096 9.9454 5.9731584 -6.8191953 -4.5892644 20.785763 2.5277736 6.5445423 -4.449441 19.73146 2.4661481 -26.6056 -6.067252 2.5302851 8.051169 -4.051053 -1.9697995 9.378034 17.600761 -18.538015 7.7737374 -9.795844 -2.8404882 19.527895 -14.232099 -9.987635 9.874456 20.92164 23.945543 24.880407 6.88919 -12.557091 1.039062 12.204409 -44.77811 35.772263 24.934732 -17.176779 22.665916 10.385649 3.974865 -30.206919 30.89087 38.30059 2.8484406 8.61142 0.014713526 45.012253 26.957237 -17.456463 -1.5251486 1.1389306 15.825185 39.043213 -38.17646 -10.830765 31.38108 -33.055145 4.8865094 7.1800556 6.1832347 -32.210266 11.481114 5.534482 5.645992 31.669271 30.022974 44.57245 -11.788938 -39.809 5.9844112 -19.663395 -12.1758585 12.520473 -7.3417892 39.863056 21.777786 -27.517855 3.5927353 17.51772 30.058092 10.574255 -0.19861262 -11.984566 -6.825663 36.256912 29.549395 -8.552842 -13.652421 -13.285244 4.952916 -21.09586 -0.315202 10.207877 -0.021112092 -0.9217462 -8.460564 6.7861023 2.9755569 11.088396 24.964617 7.5205855 3.459043 -0.29660928 10.230236 10.810365 2.0068262 2.9706182 8.311496 -5.7988105 -3.4483533 14.219864 27.302132 7.5799675 -2.7374308 0.37248743 -2.2409601 5.3571005 14.769889 -4.4664497 -2.61906 -10.684635 -14.172436 -5.387272 9.250254 -1.3888831 0.49911487 19.361485 -7.74395 -5.2851505 8.685604 -10.493758 17.535404 -21.094063 -8.244718 -17.531874 7.3649445 2.9889643 11.840262 0.1600326 8.229616 -2.9633598 -6.642579 3.0757055 2.5619903 21.202871 -8.931086 -23.797466 -16.496117 -2.9726405 4.4469123 1.7650964 -11.550571 12.404929 6.585313 1.5277233 -9.399597 -7.282845 5.612355 9.164265 4.0662355 -4.30873 8.870544 9.139562 8.644553 5.562606 -26.90339 -11.195185 2.058222 -8.672599 -18.765308 -0.72684395 -4.124923 8.257313 0.9718187 12.426526 11.843047 19.836191 -8.42803 -3.7907536 -1.3932403 9.275973 2.1239426 24.67108 26.659647 -3.03146 -11.975297 14.919168 9.807822 -8.547615 4.290693 -6.090095 -1.6830652 22.160503 -14.918555 -8.070284 -8.359666 25.81026 10.517171 19.544098 -3.5946527 28.905617 -3.9056454 6.4902606 -29.32943 -4.913169 2.4251153 14.977605 10.471993	Beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
70678897	13.935258 27.59958 -12.17662 -26.446634 -0.15389694 -39.980934 -26.808102 12.092478 -21.826048 19.922249 19.20942 -35.1348 -1.1041609 -7.499283 -6.6426373 -12.049408 14.981704 -0.0067469925 -29.9809 21.527086 -22.048334 -7.2032285 -23.749437 -28.335884 -12.401684 8.1378 11.390221 29.111092 -17.99829 -23.883596 1.9852793 -0.88758165 1.9431038 25.190063 17.865862 1.8109393 -6.0998626 12.911928 2.9482336 21.352913 -20.81775 1.2407173 5.18164 7.1900444 -29.971476 -5.5784497 2.7438061 -4.376582 -13.488282 14.567222 17.689539 3.0735962 3.1949067 7.118104 11.334477 0.63861865 3.6366525 0.9650498 -13.786543 -10.104875 7.339841 -15.12066 15.353073 20.966614 -17.99043 13.88944 8.693764 13.482313 -3.7983902 6.675337 6.530173 22.72653 -29.749683 0.31904355 -9.808893 -10.611865 -19.73724 8.38569 13.847225 32.6786 -29.20036 -22.502913 -18.807177 34.515163 14.266911 -22.204384 7.5890007 7.0251045 37.14104 -8.799797 -1.6695075 -0.5990544 -14.649262 20.355295 -11.669987 6.8923783 -6.4950347 -13.340789 -13.761249 6.6615157 11.21524 -3.923094 -28.121925 -11.543823 14.129504 -6.6251926 -9.791817 -9.999975 -9.945479 28.922073 -19.520973 -5.5306664 -12.205835 9.57939 26.06697 -24.811058 10.1972885 16.136755 13.746462 25.871977 8.621374 -3.8158078 -17.4874 1.1597573 17.929667 -30.597837 42.039024 35.21202 2.9873168 15.81676 35.199986 4.3999467 -28.094677 32.042637 27.129705 -10.360209 -0.2462962 1.5940146 34.90742 9.496109 -6.1496997 -11.467032 16.173439 20.617311 32.92544 -28.277851 -17.042841 34.587185 -29.912066 5.724138 14.850141 -0.9348954 -9.267756 0.9383152 -3.7293131 -2.461565 26.145283 17.090975 26.551487 -14.72062 -38.63073 -5.3349867 -25.20548 -21.038853 0.8146812 -28.918997 51.752625 18.000853 -16.899235 -7.914595 -19.202925 8.626501 16.932325 3.9847426 2.4079092 -14.017537 27.061436 34.997925 -37.757217 -32.50121 22.810854 -1.7756394 -21.789423 3.6377468 23.415737 7.6299567 -8.131039 -3.9979556 9.642571 21.672739 42.599903 19.798717 10.731987 -14.498205 -25.295702 9.856112 13.502059 7.3076105 10.181627 0.51849693 -3.781299 -25.263906 8.505886 19.189737 5.7833786 -1.7929667 17.764687 14.550825 14.591494 25.409275 6.548492 5.8082867 2.9698136 -5.1438775 14.458513 17.103035 -16.988705 -10.931885 4.5517263 -0.33925697 14.005508 -8.073306 -15.103363 -0.03931202 -32.565353 0.7309269 -11.376491 -7.650222 -26.961521 17.673527 -4.4954844 1.1279784 -20.858622 -3.6471674 8.7356205 22.274158 14.270448 2.1307993 0.18404451 -2.9600797 10.505129 -11.614295 -13.773703 1.3023766 -6.9280705 -15.3308325 6.001621 1.9295661 -13.433569 12.519723 32.442783 12.940305 1.5079558 13.5663185 -7.5273085 16.880749 23.863739 -26.592695 4.9609327 -11.157865 -2.2835531 -18.88742 -11.071028 -2.879404 -1.355184 -4.6283336 2.8357856 17.902304 25.172762 -0.6161205 -17.788359 0.73889965 10.90479 19.262957 26.506548 -11.447057 -5.7364388 -3.39703 -16.217384 -7.1754837 -23.488691 -14.230953 -6.6020494 -1.0400599 17.995337 -15.553394 3.2653465 -4.003566 11.593715 -9.216451 26.92035 -11.412202 25.808945 -6.749211 -3.297187 -33.442772 8.766181 -0.35436487 16.198338 18.617374	Icatibant acetate is an acetate salt obtained by combining icatibant with acetic acid. Used for the treatment of acute attacks of hereditary angioedema in adult patients. It has a role as a beta-adrenergic antagonist, a bradykinin receptor antagonist and a peptidomimetic. It contains an icatibant.
102401842	0.68486047 2.1147912 -3.6702602 -2.3346004 -3.3830047 -1.6795968 -5.5394382 3.592189 -1.5074767 3.2522058 5.7891507 -5.9660435 3.3901649 10.465835 2.026066 -3.9356408 9.01382 0.4548651 -10.493401 3.6222615 -1.9912947 0.11530283 -0.15133844 -7.3829494 -3.2951894 -2.8104982 0.4341419 9.896465 -4.771117 -5.813614 0.87197703 1.0066593 4.2586794 8.505377 3.0605314 4.914774 5.4092107 1.11167 0.72776175 -0.9553804 -0.61125976 2.4897392 0.5222215 -6.542651 -3.737052 -1.3596237 9.319104 -4.5055127 0.83417845 1.8679563 6.763936 -1.0748459 3.8907955 3.6649895 -0.91287845 1.5971235 -1.0850792 -5.9581957 -3.4335556 -2.4716463 1.9917907 -3.9814882 0.87864363 5.8489347 -2.3732426 0.93093055 0.2869367 1.7886102 -1.0705154 3.6035285 0.5256859 3.039951 -6.1538467 0.4509515 -3.769797 0.5212102 -5.8134212 2.8595307 7.920116 6.7591166 1.1521754 -0.9653826 1.278283 5.919049 -1.9413815 -2.6191602 2.6587267 -1.6289514 7.4246635 -2.708843 -4.905981 -6.161051 2.3314312 1.8390995 1.7377206 3.7189236 3.6801353 1.2989538 -2.890226 3.0742319 0.4943748 -3.7827625 -2.145227 -0.26019096 -0.4247379 1.6368277 0.5330759 -0.37300473 0.3163534 5.1649675 -2.4429932 -2.0366616 -6.5082445 -7.56478 2.0753763 -2.665647 3.4298475 3.2426364 1.2516665 6.3767567 0.8964106 -3.130343 -0.15953569 -0.93598115 3.4028802 -5.4088497 7.7864738 3.503575 0.11883474 6.1748786 4.6532516 -1.1788468 -8.894207 1.7647734 5.3111253 1.4327763 -2.3596914 -0.094899386 4.9772105 6.1989803 -4.620928 -1.0641772 0.8461057 2.804686 8.736272 -9.487848 -5.6074204 5.1967 -7.961093 2.3774192 4.381977 -6.060362 -11.0688715 4.5174356 -1.1997664 -1.1494027 0.12856516 4.1281805 2.0273633 -5.5201764 -0.7040527 0.4410871 -4.8848624 -2.103556 1.7760527 -3.6701002 9.744085 8.024649 -2.5315175 -3.4528635 0.4342619 1.4985884 6.1404743 -0.46585673 3.0019457 -4.444826 6.1171703 2.952369 -5.068711 0.5296387 8.261562 -2.4394772 -1.121154 -2.2107172 2.8824759 -1.4858164 -7.5592036 3.9902778 -0.552734 1.2807605 8.7858515 -0.8262618 -1.961628 -3.5279126 0.0055262893 -1.2011344 -1.3331388 -4.310462 2.579717 0.63148564 2.3055167 -5.557428 1.0711488 0.6108458 -3.5129771 2.680692 0.54675364 -3.5012395 7.438298 1.8943292 0.14701882 8.549043 2.677406 4.555772 4.8437867 4.2487226 -1.2296166 7.2397327 1.660712 0.9462875 3.8846366 -7.9959154 -6.693868 -3.0711727 -7.910355 1.0531254 5.124847 -3.6418164 2.9550145 -1.767735 2.3813748 10.440997 -0.26638252 -3.1900597 -0.5100695 1.5418307 -2.2229488 1.2070827 1.4853501 -0.9097359 2.48186 -3.6115234 -1.3220829 -0.7243534 -2.394504 -0.29620492 5.255077 0.72597474 -6.2121162 1.572395 1.0560882 7.8461437 8.576291 -0.39612305 -5.3030157 0.2794468 2.8092096 -4.217397 2.3294256 -5.92311 -1.7128823 0.024381384 -6.846102 -0.66835856 -5.030928 0.08351733 1.4188591 2.1710768 1.5741271 2.8598135 2.4778776 -2.7537613 3.335044 9.044696 8.230188 -8.124038 0.668195 7.9491334 -1.0842626 -1.1660848 -8.972691 -4.141099 -8.675982 4.522925 2.6012573 -1.7435358 1.0562488 -1.6129724 3.222831 0.7548772 5.3206444 2.9236321 8.67108 -5.152141 0.1553553 -8.104718 -0.044329196 7.155956 1.6648852 2.6494544	2-(4-tert-butylphenyl)-3-hydroxy-3-(1,3,4-trimethyl-1H-pyrazol-5-yl)acrylonitrile is a member of the class of pyrazoles that is cyenopyrafen in which the pivalate ester group has been hydrolysed to give the corresponding enol. It is the active acaricide of the proacaricide cyenopyrafen. It has a role as an agrochemical and an acaricide. It is a nitrile, a member of pyrazoles, an enol and a member of benzenes.
91820530	-0.07823594 6.629656 -0.48566306 -0.92073166 0.14602053 -13.234365 -2.846089 2.679909 5.0576468 3.6335344 2.303457 -6.479917 -4.701592 6.4266543 0.2621501 -2.260477 2.011363 -2.2110038 -12.68045 5.3231263 -4.5990357 -6.229984 -6.182618 -3.2480407 -4.1121492 1.665937 -0.67597955 3.5137908 0.1998473 -4.9284945 -0.23222378 -0.3423562 2.434958 5.1329 8.505995 0.75160885 0.07747191 2.802783 2.2760305 -0.48572975 -4.5213037 2.9173677 -0.25159085 -0.018022776 -4.2653885 -0.2473146 1.2515216 1.8388525 -1.679489 6.9356575 6.178976 -0.86302614 3.7393975 2.0289237 5.599727 0.20518368 -2.1084142 -0.82563114 -3.0118694 -1.2236927 2.595173 -2.9680989 1.6248084 1.2072974 -4.9142647 0.49524808 1.8428102 3.878285 -0.4273993 -2.104498 1.9926233 2.853599 -6.239628 0.6148299 -2.3547387 -2.4447005 -7.847724 6.176157 1.5473157 2.8781157 -3.1464398 -7.557806 -0.84022224 2.5534387 0.8327845 -1.2035533 4.2534823 3.7579556 3.3363976 -3.4283936 -1.3787751 -3.583133 -0.41304588 2.020249 -2.5082517 -0.98089355 3.5113633 0.45582342 -1.5411732 -2.047785 1.5876284 -1.6144127 -7.7778544 -0.36657175 5.081883 0.32924688 1.5632575 -0.66379774 0.32025144 3.9686413 -4.9639654 -0.5197834 -0.57971 -2.2548194 9.674037 -4.136661 0.7447663 1.508378 6.946416 5.062487 6.537261 -2.4950268 -8.135254 -3.1138532 4.592019 -6.980416 10.696385 5.967006 -4.3655562 6.205247 1.6340761 2.3603852 -7.14143 6.4750724 13.159932 2.3892715 3.8608563 -0.3503622 8.189539 7.211525 -0.28959513 -1.8762687 3.0790238 3.6071618 12.564682 -2.667068 -3.7578273 9.329744 -6.50657 1.1861172 7.188545 -0.3510759 -8.662976 -0.6969087 -0.8122533 3.1759157 9.965411 3.6855733 7.2624197 -5.6318073 -6.884856 -1.081614 -6.722843 -3.2098706 2.1188676 -5.634793 16.971653 4.3027987 -4.8171625 -1.1260797 3.1748173 0.79757285 6.1806087 -1.9747912 1.6915205 -0.7674896 5.606212 2.9570577 1.1137987 2.3997347 -1.8304198 -0.09163423 -5.0124846 -2.2966962 2.9941094 -3.4039195 -0.49860013 -3.337919 1.3980349 -2.463967 8.559425 0.5048946 1.5399837 2.0110118 -3.5122318 4.1414766 1.360715 -1.1373876 -0.9170266 -1.1909226 -0.39930427 -3.7964215 2.7783968 7.1706147 2.5700636 1.610302 1.8820221 -2.5113745 4.2032366 4.042791 0.92276675 2.1675007 -1.6756282 3.523337 0.45201743 4.958993 -0.34986788 2.217173 0.50556433 -3.4888954 -0.11072232 -9.761795 -3.3805246 2.4822516 -4.588074 -5.3613935 -2.867678 -2.4937873 1.7358445 -2.4899168 1.5269294 4.3766 0.65688866 1.9709927 -2.3930252 0.4692325 5.881679 0.050854295 -1.9638653 -2.6591234 0.8884433 -4.9389358 -5.356825 0.14382759 2.5388415 -1.0339757 2.461352 -2.0610766 -1.7117445 -1.7336073 5.154184 4.0226536 -0.69270873 3.299929 2.4703147 6.8852973 0.8979897 -8.745064 -2.762631 -0.29303077 -2.8120406 -1.5842806 -0.9033136 2.9246972 -0.9528173 -1.7856632 2.0335112 2.288802 2.8905113 1.2134533 0.07650007 2.5506525 3.589703 2.3233678 9.370465 4.9317255 3.7146096 -3.4993534 -0.079664394 2.2831144 0.5828856 -4.485267 -0.33568293 -0.2634162 4.3172827 -5.1723194 -2.0916722 -4.2270174 3.9315686 0.5742662 2.7965512 -2.8350227 9.993456 -2.7732983 0.65077925 -7.960299 -1.0372133 -1.800333 2.620451 1.9878988	Cytosylglucuronate is a carbohydrate acid derivative anion that is the conjugate base of cytosylglucuronic acid, obtained by deprotonation of the carboxy group. It has a role as a bacterial metabolite. It is a conjugate base of a cytosylglucuronic acid.
56927738	0.2871854 3.9860802 -2.2986946 -4.8508897 0.68525106 -6.9239216 -3.0404403 1.5014181 -5.0673385 5.3670325 4.2622247 -7.014764 2.8738372 -0.99355835 0.07330481 -3.87967 0.6564596 -0.8616266 -8.329285 5.31365 -5.131266 -3.673981 -3.5408494 -8.229593 -4.227698 2.2681923 2.426261 5.0456147 -5.050103 -6.5285187 -0.70312476 -0.6108867 0.37482214 7.630039 2.7763693 4.5385437 -2.4340081 4.873006 0.4930181 6.1028404 -2.0476048 0.94626975 -4.0358653 1.5305603 -5.922882 -2.9153323 3.6029067 -2.7331078 -2.2057345 2.9658089 5.6438017 2.8748994 3.434902 4.962699 5.2715235 -0.24007434 1.4873397 -0.7631177 -1.7835193 -3.7096398 1.1090995 -5.536958 5.2315636 6.2085876 -4.4053755 1.988211 2.383452 1.7779856 -0.4526028 3.2599893 1.7300501 4.6757326 -11.5101795 -1.047261 -4.0396957 -1.043284 -8.493513 0.48270836 3.647297 6.1913137 -4.8246064 -5.3468766 -2.6996489 6.8285003 2.490594 -0.97608656 1.0933433 4.0704794 7.6880665 -0.56948936 -4.5309677 0.0664769 -1.4421378 6.3237333 -1.4096744 0.9030436 3.1428242 -2.9484112 0.82388794 2.8042827 4.3093786 -0.6819521 -5.435235 -2.9691813 1.4968688 -2.2391229 0.524865 -1.0303116 -0.21010289 8.555222 -4.111636 -2.6320734 -10.380737 -0.31577563 2.5760572 -1.7949822 3.541796 3.6047943 0.6691695 5.309579 5.935012 -4.680873 -3.3568947 0.13043563 5.7044473 -7.3241253 11.779153 6.167014 0.88953483 7.8265133 8.705768 -0.38601273 -7.708675 8.936464 6.515027 -4.292405 -2.0293894 -1.15187 8.798872 2.2379282 -4.5078526 -2.7557645 0.09272277 4.476078 9.248446 -8.893601 -2.584614 6.9721026 -9.869936 1.9432536 2.9380882 -0.40219906 -4.116915 3.4205117 -0.8430618 -0.7138315 6.743655 4.471883 6.9499474 -6.104975 -6.9683495 -2.1702564 -7.718915 -3.5162766 5.099781 -6.3556104 10.962419 6.168668 -2.9842312 -1.4524626 -0.70703554 2.3507442 4.6538043 1.3904332 -0.13964485 -2.879602 10.044857 7.9211154 -6.054623 -8.337347 5.3344874 -1.012586 0.084603705 -0.46085268 6.672344 1.253684 -3.2282026 1.4214023 3.2224286 1.7751703 9.250248 2.7683802 1.8674855 -2.1956618 -4.4106803 -0.09948492 2.9613829 0.9984323 1.8137753 -2.07304 -3.0617797 -6.8455462 4.762113 6.309668 -0.9370821 -2.098979 2.3598506 1.3499739 5.1122355 3.1951036 0.2661615 2.5653913 4.5294046 1.6238769 4.56359 7.300518 -5.3965693 2.372322 1.572295 -0.972356 2.1716566 -1.8986905 -4.0388985 0.9499524 -11.556146 0.99738985 0.7680457 -0.4341821 -4.040736 1.4338307 0.47541603 2.9446383 -5.892053 -4.2561245 1.3200068 3.6916218 2.1226022 -1.457394 -0.15753376 1.0736201 6.167192 -2.8192155 1.1479714 -1.9001282 0.34921047 -2.3576574 2.7628388 -2.8308315 -2.3967075 4.6263804 5.7608986 4.021742 2.1661496 3.1065927 -3.942848 2.483963 4.176499 -4.6965876 2.3754704 -3.298248 -0.17505753 -5.95965 -5.1528993 -1.3197873 1.0108023 -0.15549563 1.5961044 6.70061 5.454596 0.3693339 -3.3357635 0.2463538 5.39718 3.9500144 5.952715 -6.1185493 0.17580897 0.94952816 -2.104756 0.28993523 -5.1149406 -0.95826083 -3.9799953 2.038683 6.05416 -1.7287066 4.516164 1.0236528 1.2863755 -2.9637156 9.065549 -3.5719604 4.566786 -3.0310156 -1.1846055 -8.292313 -0.45357436 4.500905 3.6623287 2.6593432	N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-cysteinamide is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is a member of 1,3-thiazoles, an oxime O-ether, an amino acid amide and a L-cysteine derivative.
91828216	-10.204605 25.923357 14.601524 -2.1387122 2.8193865 -72.21832 8.605409 -1.8862152 44.08375 15.683548 -1.8375025 -17.737494 -35.410667 24.225899 19.443737 -10.558615 19.657871 -31.944464 -87.14103 41.40204 -21.21555 -54.754986 -40.73147 -17.926178 -33.29731 8.388789 9.174103 22.506592 5.972198 -21.97005 8.840973 -6.7106853 10.8440485 32.022797 62.21758 -0.3011787 -18.672476 37.69167 8.481844 0.1356481 -40.207413 15.041219 -7.5123487 3.892849 -10.885052 -0.3627878 -3.8307316 25.698847 -3.516915 76.884026 26.262335 -11.682058 36.939682 5.312174 56.64703 0.8325645 -14.546162 35.775036 -14.161927 -7.741802 15.889307 -26.610031 3.2572687 20.318987 -22.55503 -0.36564326 16.275848 14.888848 -2.41948 -28.005283 2.349465 16.725197 -37.89724 16.690037 0.25158286 -24.201157 -62.892635 41.27036 -3.3572388 9.334226 -35.0879 -26.014153 -19.558203 10.768819 20.640797 -8.479505 32.872906 9.67366 29.069162 -12.9128475 -4.9944363 -0.7317443 -1.5032923 12.739694 -7.076336 -18.506374 31.401108 10.739421 1.1725547 -13.709125 35.604992 -3.359935 -49.994846 -1.8436079 33.32253 15.694916 -4.3435874 4.052406 6.079761 18.645924 -26.964626 23.261246 14.279881 -7.2994857 53.370743 -34.77692 -15.761248 19.165491 37.833183 29.149824 34.384697 12.789903 -41.672447 -13.405407 24.431028 -72.40145 59.78666 28.935755 -45.49235 29.574121 -0.21059074 14.977544 -45.466503 61.005108 77.47418 16.984558 18.83171 -12.813295 56.09077 50.29643 -30.528187 -0.7906735 13.26332 15.886609 80.39968 -27.771542 -28.167019 59.516563 -46.492794 8.122875 32.282818 15.673573 -34.663548 14.659479 -0.3619351 21.296267 66.85833 36.869736 72.09655 -16.020725 -67.38002 3.722026 -32.0025 -1.6862913 21.898571 -9.531421 102.01037 28.424694 -40.345856 -0.426623 29.497583 41.03069 29.849077 -8.627043 -11.907974 1.9273556 47.32095 46.08704 -11.512168 -7.6155744 -39.453926 8.827276 -35.8411 0.8732771 4.0581107 -13.734073 10.664922 -29.615335 12.790758 -3.704792 23.933922 19.443867 9.203772 24.853312 3.6370976 26.431892 6.189209 3.332491 7.973474 8.968956 3.1078067 -5.8484726 20.125322 49.761692 19.568304 -3.7944553 -9.116364 2.5539846 -2.3519716 29.528486 7.337995 -10.441738 -28.194773 -15.158922 -19.333273 31.015245 -7.8746653 0.72442883 17.502705 -22.131613 -8.544187 -3.2135732 -2.2219357 34.51083 -15.107016 -35.10522 -35.797638 11.693102 17.00124 18.313343 0.06868528 9.398602 10.197667 4.993715 -8.638917 5.514768 39.98836 -3.3327003 -51.19617 -22.893703 -11.5682335 -4.788223 -1.5763533 -9.459453 30.824924 9.145233 6.1944823 -26.569479 -9.508832 -8.038184 12.498342 12.148758 -23.36751 20.9896 23.709446 31.099047 0.14023279 -53.83324 -23.620857 14.130754 -26.435678 -23.359503 9.282947 -5.162647 7.8444567 -15.410872 25.623215 20.717424 36.843967 -7.997011 3.9365597 1.80258 4.9195795 3.3786163 55.838535 50.92823 -6.197418 -24.969177 27.117163 24.084879 1.6555603 -11.029502 8.336339 1.7025236 35.981297 -32.78362 -21.588232 -15.021898 44.55552 12.238424 18.117662 -21.937468 63.366398 -5.905139 16.651997 -54.212414 -9.759301 -14.167457 30.273159 13.989039	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp is a branched amino nonasaccharide consisting of a chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->4), (1->6) and (1->4), to the D-galactose residue nearest to the reducing end of which is also linked (1->3) a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl unit, and with also an L-alpha-fucosyl residue linked (1->3) to the N-acetyl-beta-D-glucosamine residue nearest to the reducing end. It is an amino nonasaccharide and a glucosamine oligosaccharide.
115084	-1.6263628 3.1230617 -1.248981 -2.0124004 0.04148487 -3.9377937 -3.85305 3.5079675 -2.7273235 3.2755413 2.8943975 -2.7927382 1.4517391 1.86937 1.3956676 -2.1265805 1.9020618 2.1306508 -5.004243 1.2623924 -2.508145 -1.0399123 -0.72868234 -3.3762712 -0.7984406 0.74763364 0.04701546 5.2935452 -2.0206974 -3.834125 -1.1213704 -2.3253984 1.6601987 2.339718 1.268703 3.1088047 2.6393645 2.3232722 0.21412297 1.7727077 -1.4490993 -0.24469629 1.0677218 -1.2843844 -3.7217598 0.17935933 3.358393 -1.216123 -1.8506731 1.3948106 3.5934508 0.14952356 3.5504608 1.5042613 -0.51039815 -0.97512615 -2.3275201 -2.7925086 -2.1084387 -0.31646857 0.12964413 -1.8932664 0.57233715 1.9961941 -1.4742229 1.1557704 0.11231459 -0.1166676 1.846491 -0.2364262 0.3023917 2.6254134 -2.0231228 0.79390377 -1.7532605 0.54211545 -3.2703872 1.5693545 2.1833742 3.6512582 -0.012440726 -1.4987282 1.4090807 0.8840127 -1.231323 -0.81717557 1.2798871 -0.8751828 3.0848851 -0.721312 -1.6853635 -0.5736113 1.196533 1.0018214 -0.39408413 -0.4531985 -0.17130578 0.09665777 -2.3143256 -1.7613724 -1.2743303 -0.18317476 -2.469689 -2.7577996 -0.3323811 0.4075648 -0.2624077 -2.2718382 0.95372885 1.3167948 -1.2794434 -2.7689075 -4.1956058 -1.4104257 1.684356 -0.9864938 2.4186037 2.7363222 1.1780647 3.621507 1.7940435 -0.77358824 -1.6623845 -0.6654885 3.2942102 -4.5807915 4.29158 3.6472254 0.9666621 1.0251172 3.807639 0.35321128 -3.9002373 1.233486 3.1102412 0.59628046 -0.917123 -2.63837 3.48848 3.4280405 -0.7165739 0.506319 0.3573891 2.922241 4.032207 -5.7525854 -0.42893508 1.6230135 -5.066076 0.73567337 3.8971903 -1.657573 -6.505544 -0.06803245 0.06949525 -0.4898764 2.4106119 0.39092463 3.4340217 -3.7505932 -2.8003874 1.7548637 -1.5012901 -2.3849645 2.3460379 -3.067069 4.0142064 2.428206 -2.7837555 -1.0377394 -0.4002279 -0.5560709 3.0486104 0.3458957 0.5985015 -2.3054934 2.8380668 0.19663954 -2.7318761 -2.3283865 3.6466768 -0.7591164 -2.8146222 -0.5822561 3.752517 0.3715448 -3.927011 1.7543185 -1.0720434 0.82964087 5.382751 1.5382318 0.019736018 -1.278672 -2.5049646 -0.8109906 2.2059667 0.797958 0.47265518 -0.5127417 -1.2202239 -4.222007 1.3244153 1.9727539 -0.2919604 1.7483885 1.239781 0.81882703 4.240526 2.4437416 -0.19984782 3.7367704 2.5705006 -0.3248593 2.2011657 -1.0420071 -1.460675 0.30416852 0.95396316 -1.5238863 0.9588677 -1.4527495 -4.6396112 -0.3221073 -4.5869923 2.166841 1.5390977 -0.7867986 -0.5462976 -0.87329805 -0.37330788 3.0896032 -0.22522828 -1.7196219 0.4243994 1.8063978 0.39154214 -1.123042 0.27657133 -0.74283874 -0.9147634 -1.6606055 -2.0535378 -0.32457417 -0.030197471 -1.1276281 2.1581492 1.4312103 -3.069544 2.180426 2.9192488 2.1229188 1.8938231 -0.2505592 -1.8470507 -0.08603205 3.272861 -2.7762322 -0.5581752 -2.3902862 -0.111389145 -2.2755833 -2.237624 0.37801987 -1.9377842 -0.10509428 -0.5446778 -0.05340224 2.081442 1.2806754 -0.71529293 -1.0086952 1.8305011 3.944353 4.3073497 -0.8331831 1.2808361 1.271741 -0.5760371 -0.2969608 -3.7188165 -1.5967302 -1.9656965 2.0737824 2.9922361 -1.3003153 1.8146832 -1.4198803 2.0606513 0.3203889 3.038191 1.6022929 1.9182937 -1.1929197 0.45074344 -0.9936168 1.5056938 0.3782459 1.2633277 2.2065616	4-oxo-4-(pyridin-3-yl)butanal is a member of the class of butanals that is succinic semialdehyde in which the hydroxy group of the carboxylic acid function is replaced by a pyridin-3-yl group. It is a member of butanals, a member of pyridines and an aromatic ketone.
137333852	4.5004544 35.44605 6.4202757 -27.869564 -6.792604 -48.907352 -5.3849382 21.690481 9.895735 30.503801 31.892076 -24.24767 2.0836914 15.106683 16.138914 -26.055235 16.286385 -8.714705 -76.12542 8.352959 -22.199135 -46.038944 -34.565826 -37.59716 -33.10539 3.4975789 13.22063 57.775734 -18.367447 -36.004803 -1.5192798 -9.848912 3.89258 25.706745 58.06562 20.441973 -6.9695053 38.961914 -1.0916114 1.2117976 -7.502387 -1.8193588 -7.65255 -27.981092 -35.985767 11.5741825 4.6059475 16.289808 -8.543275 40.101765 47.33481 -13.035452 43.92478 30.185032 48.363003 -16.79061 -9.5348215 7.4360976 -19.470936 -29.913338 23.419788 -36.267036 15.657056 45.31392 -19.194288 12.056652 24.718672 -9.814112 28.6569 -9.22731 15.197303 25.174614 -57.20743 15.587622 -13.999881 -1.9453706 -53.36723 25.521938 13.42322 -2.1518621 -36.88066 -16.078213 -16.558672 14.64883 12.86125 -8.619319 29.406616 10.608053 44.949463 -12.094209 -8.399273 9.629634 27.384642 9.014029 -12.267744 1.0150819 38.784557 0.36933216 16.546572 -4.75841 35.01611 6.288049 -44.57044 -18.203129 -9.704027 8.153362 -7.7595234 -5.6046677 20.693405 32.502327 -30.298784 5.2317896 -35.076946 -4.4323525 23.872326 -17.568363 -25.23988 14.505569 35.96236 44.42371 48.288696 10.87407 -13.467937 7.355805 22.700691 -78.62534 62.126392 52.083477 -20.757591 45.99586 24.622845 4.4874773 -52.993378 48.558495 64.30578 -3.6347475 9.63302 5.1752186 88.63411 44.520077 -29.32634 -5.929486 -3.3671992 33.04524 64.69784 -86.3576 -11.273371 52.718758 -62.454403 9.024543 4.6781807 9.934367 -68.05676 20.791353 12.86198 6.6518717 49.8081 62.935375 82.98427 -25.926756 -71.8343 12.981734 -33.31489 -30.72786 25.250132 -13.0522 55.02533 39.590134 -48.860657 14.069782 30.122051 55.707516 13.334384 0.4361084 -26.06145 -14.38887 72.33569 51.80297 -14.33147 -30.733004 -15.947768 6.78372 -39.854557 -0.126055 27.292181 6.241611 -5.1218233 -6.8621078 12.962903 9.06482 15.818376 55.4716 16.285845 -4.6572976 -0.062225804 14.403713 26.19705 4.437557 1.2286191 14.01832 -16.418505 -4.920705 27.951414 43.12072 13.246368 -4.069878 3.8203185 -8.418016 13.471983 21.336538 -11.885162 -0.979802 -11.07679 -27.37155 -4.8366246 8.962289 0.037092373 1.0756171 47.554993 -12.721222 -8.920376 25.294338 -23.569977 30.090263 -51.436 -3.012612 -28.021936 14.675096 -1.3681644 21.081669 2.7640843 19.013475 -13.86099 -20.022312 12.7115755 0.59443814 36.797817 -19.505577 -38.247734 -32.75302 -0.5262113 11.11231 4.8452644 -27.955673 22.44319 13.133794 -2.558658 -10.770686 -11.209235 24.428852 18.9721 5.656293 0.091670975 11.080499 12.282382 3.7331789 16.585848 -46.85648 -18.896658 -0.76635855 -6.257602 -39.496223 -3.391185 -9.002289 16.974503 8.709773 19.9862 17.004436 34.887043 -21.865683 -10.141792 -0.2908092 17.884722 -0.30166176 38.090275 53.457966 -6.3156414 -25.63549 26.436651 15.016934 -19.146103 16.16667 -21.243324 -4.2292895 43.952255 -21.293512 -9.088209 -13.053357 47.09453 20.58559 42.045227 -1.1292977 47.15348 -8.906021 10.685654 -46.192448 -11.943337 13.313301 24.691751 20.786346	4-O-({poly[3-N-acetyl-beta-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate polyanion is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[3-N-acetyl-beta-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.
101814	-1.3051971 2.6048613 2.6124394 -1.6335847 1.2294717 -0.5859247 -0.8533024 0.9962973 -3.1279664 4.366931 1.0317417 -3.2395344 -1.7956274 0.58940876 0.60972655 -1.9055719 1.957405 -0.85722274 -4.006092 2.2921114 -2.701892 -2.4098294 -2.7867055 -5.6582265 -1.2363411 4.5458927 0.6101098 3.2515085 -0.5796274 -3.9292731 0.6653868 -0.94584924 -1.769092 3.6287751 3.609579 1.0015101 -2.834516 6.911271 -1.2413704 0.3684124 -2.2156563 -3.5330586 -0.87103826 -0.87887853 -2.233234 2.9057384 0.68939984 0.7182758 0.36822724 4.050486 -0.26699343 -0.8570855 1.3272157 0.89130974 0.6958176 -1.6203897 1.9622927 0.23022483 -0.812753 -2.7987363 -2.8284588 -0.9146644 3.0980523 2.9776118 0.70853436 -0.8549223 0.44268036 -1.0238026 -1.2083433 -0.8470025 -0.25728557 0.21841872 -2.1646433 2.0343444 -1.8858403 -1.1238986 1.1517062 3.8183165 2.5461106 -0.54585004 -1.5740455 -0.6950675 -2.0826914 -0.014132887 1.373365 0.81329334 2.561933 2.991595 4.899268 -0.14758453 -0.20278603 1.8980275 0.101100236 -0.91644835 -0.9094012 0.22777218 -0.5187092 0.410559 2.207409 2.6273227 0.96677995 0.60711807 -2.967728 0.03616372 -1.7287596 1.4198375 1.9527274 2.7361703 0.9222991 3.1050365 -3.6871448 0.36349237 -3.7215722 -3.5007124 2.457056 -2.1829765 -1.5009336 3.0912762 -1.6068013 5.0446744 3.4615183 2.2811399 -3.9028432 0.36917794 1.116394 -4.3533864 4.5593457 2.4977336 -1.0194817 3.5434704 4.2715793 -2.5817535 -3.9989207 3.364789 4.413772 1.6104667 0.52986914 -0.5771231 6.8110104 0.9668869 -6.0885353 1.645601 1.2240121 0.9433612 2.5974448 -3.5837672 -2.1034007 3.9227183 -3.5947077 3.0952034 3.227015 -1.4872046 -2.268036 1.7344499 -2.3620672 0.6762566 4.6605134 2.1507924 6.032784 -0.7814912 -4.1122174 -0.6593664 -4.013293 -2.3287215 2.5399008 0.52964664 4.8205986 3.4128282 -1.4265031 3.266604 2.1713967 1.9271209 1.9106044 0.31822598 -1.0693694 -1.984365 5.194514 4.4010944 -6.904207 -3.7102842 -0.06919572 -1.4467225 -4.295847 0.9857183 1.5761939 0.20685025 1.0656117 2.5687742 0.23836775 0.4229204 2.9080245 3.5319784 -1.6434155 3.7134778 0.46478602 1.5177946 0.741008 1.2864108 0.2398161 1.0726894 -0.19597805 -2.6107068 2.0457826 3.2509208 1.9897565 -2.511009 0.06846564 0.9970894 -1.3537735 1.4922705 -0.53072935 2.662739 2.3156152 -3.0565767 0.82600725 -0.2514212 -3.557076 1.9723908 2.7916327 -1.761086 -1.3201411 -0.35153794 -1.31763 3.5071177 -4.43142 -2.23402 -0.6756852 2.221805 1.443342 -1.2907712 0.58927155 0.2638513 -2.272923 -0.33892423 -0.16677998 1.7742558 1.1855931 0.2676749 -1.14368 1.5189571 0.017058477 -0.96819466 0.014979254 -1.1525787 2.4746175 0.29038778 1.4550369 -0.6331136 -1.9093475 2.09902 3.9557383 -0.23318353 1.9325327 2.2663212 0.4739993 -3.5703053 2.1307356 -4.162974 -2.0197022 -1.4629192 1.2700126 -2.669797 0.35837084 -0.3066112 3.3885431 1.7073873 4.4767027 -0.32786494 3.288411 -0.25216782 -1.1643882 0.5000178 2.1616359 0.20112614 6.699156 3.843714 -2.0427408 -2.649305 1.4690887 -1.1413345 -3.0935552 -1.8206793 -0.9906528 -2.131313 4.288537 -1.0822229 1.8038074 -0.66847837 2.4441466 2.0122406 0.5636963 0.4356368 3.3110483 -0.7034898 2.0510786 -5.486348 1.6614032 1.9062154 3.8837726 2.2491815	Triethanolamine hydrochloride is a hydrochloride obtained by combining triethanolamine with one equivalent of hydrogen chloride. It has a role as a surfactant. It contains a triethanolammonium.
56837455	1.1379528 7.597073 3.294169 -5.944767 2.3641825 -13.128927 -2.773075 4.1698074 -0.055177867 4.1171336 4.2768373 -11.273757 -3.749604 1.4479706 -0.08895025 -4.0075507 -0.68266785 0.012967899 -19.173317 4.5894217 -7.9380317 -9.949849 -4.7241106 -12.910345 -6.4833336 8.229506 0.8087874 8.148627 -4.096756 -7.6636343 2.2054167 -4.3838367 0.3132467 8.657169 13.415303 4.890604 -7.27754 15.11673 -1.949721 5.792642 -7.638853 -6.9108458 -1.7738615 -1.2572409 -9.626208 0.46827173 -2.886573 6.023902 -0.98157704 14.92516 8.453851 2.1211543 7.8708525 3.8903244 9.893022 -5.0791335 1.1530758 2.7991958 -0.9811838 -4.2284217 -1.1592864 -13.2640085 3.36242 13.421717 2.3759627 0.28571248 1.5798591 0.852143 0.11463733 -4.6169543 0.27263796 1.3436073 -7.3778057 6.6053205 -2.0020869 -1.5345457 -6.6145296 10.243332 -0.33200073 2.8654897 -9.689424 -4.7158303 -0.8629288 7.1612053 4.317359 -2.1317532 8.529969 4.1106706 13.821974 -6.2721276 1.5493896 3.242078 3.755569 -0.8495015 1.0896289 -1.2717324 3.936917 1.8203275 3.4508932 5.481877 9.097753 4.5559125 -9.358483 -1.4433167 -2.1127713 5.0389223 1.165317 4.507326 2.8422644 8.108419 -6.505462 5.6341953 -4.8894424 -2.763482 8.528329 -5.40176 -3.5622473 5.1645713 10.130279 11.1754055 13.214458 5.1433816 -12.957468 -1.3462261 4.198651 -18.85351 11.808792 12.874823 -4.9355927 7.1222486 9.667441 -3.30384 -7.242882 9.252649 15.11405 -0.80908245 5.231365 1.4536473 17.601776 3.37532 -9.313247 1.0182543 2.7751784 5.678358 19.260809 -15.118817 -7.685201 15.550829 -11.826868 2.726761 7.5060253 1.407964 -9.954451 4.7255616 -4.6789637 6.567917 12.738225 13.157599 19.341124 -2.4523609 -14.330754 2.1725457 -7.8128386 -7.2937794 9.02905 0.17370822 17.953358 9.450278 -5.9296484 6.3472805 5.8245645 12.702245 2.0700018 -1.9044378 -3.745778 0.028790101 17.527327 9.537502 -12.126197 -13.155997 -3.9407654 1.5112494 -8.988819 1.0333192 7.8392243 2.4064865 1.2682853 -3.704082 6.9546676 7.170499 5.11546 12.930877 -2.2047882 1.2687342 -0.06409529 5.340198 0.6558876 6.4464602 4.922137 1.1058322 -4.669778 -0.7455527 5.696834 7.6359324 5.0112395 -7.15881 -1.6143422 0.09791227 0.073228076 3.5154657 -1.0948085 -2.0932398 0.36000252 -8.251135 -3.1303642 3.911539 -6.6536837 0.16987282 9.882422 -6.802544 -4.1355534 2.8054447 -3.433562 7.8252563 -17.378025 -2.583192 -9.505973 0.5332447 -4.113254 8.557916 0.10485871 3.0856352 -3.5317748 -2.6639993 0.41867283 -0.32867786 14.460336 0.6936738 -9.229492 -2.1329546 -2.6459002 -4.4412217 2.7908099 -3.0748487 8.273166 4.4599743 1.0305647 -5.956324 -3.8941019 5.4471765 6.2767467 1.045943 -3.335784 5.6091967 4.6024227 1.3604051 4.6691756 -13.185849 -8.785585 -0.73015946 -1.66169 -7.0791516 1.0218482 -3.5504313 6.5931964 -1.9080272 4.9819827 -3.5105734 10.494287 -3.5841596 -4.0386977 -2.6529248 -0.42709664 0.9287988 8.864948 16.012615 -3.305087 -6.701616 9.369985 -0.638557 -3.169621 -3.4038975 -1.6999152 -1.9029661 13.051064 -0.83083844 -1.990869 -1.6373551 10.718856 6.1405826 8.523969 -0.35464782 13.542534 -2.2999847 4.4491353 -13.122356 3.0598874 -1.4085382 6.648373 6.296007	Beta-D-galactosyl-(1<->1')-sphinganine is a glycosylsphingoid in which a beta-D-galactosyl residue is attached to the primary hydroxyl group of sphinganine. It is a conjugate base of a beta-D-galactosyl-(1<->1')-sphinganine(1+).
16743552	-1.9214711 7.580693 0.08369133 -0.17296702 -0.6492302 -11.652375 -2.7351282 0.57884246 3.7785363 2.6040027 0.53235734 -5.3307557 -3.4848518 5.564934 2.7438838 -1.2386711 4.052867 -0.9833435 -13.828581 5.884266 -3.7478023 -6.7402678 -3.7667027 -5.6531506 -4.5489116 1.158546 0.62183696 6.0693355 -0.86756825 -4.911943 -0.57700753 -2.8497372 2.9462633 6.538447 7.9850497 2.2590983 -1.995085 5.4194436 0.5083928 1.716322 -6.3916287 2.5632954 0.51667744 -1.8796945 -3.331977 -2.378329 1.774558 3.3637595 -0.5053821 10.248941 6.236854 -1.218548 5.4677033 1.5918854 4.8651066 -0.42757684 -2.569315 1.1765635 -3.419676 -0.52536297 0.6570696 -2.7383833 -1.0829016 3.9202046 -3.3780286 0.07299261 1.5982538 4.557845 -0.45470646 -3.257347 -0.103812516 5.081167 -5.125849 1.6716199 1.1241757 -4.9423256 -10.1832485 9.720391 2.491611 5.9634824 -0.97232217 -6.0779333 -1.1186607 3.6419168 1.0948783 -1.7445266 4.9273763 -0.25516224 6.8541136 -3.8627553 -0.7818634 -2.8458674 0.23247288 2.2150393 -1.4233719 -0.7351788 3.9732013 2.0443563 -3.038364 -3.0518804 1.8598053 -2.9122722 -9.840804 -1.6442585 6.625973 2.0604575 0.49329343 -2.929889 1.2764686 4.0848017 -3.7364023 -0.99947906 -1.1649873 -2.8333766 9.399969 -4.9653225 0.31575835 2.0476713 4.9948816 5.985829 5.5795245 -0.04596619 -9.640678 -3.4294822 7.2650924 -12.881784 10.925107 5.426344 -4.044913 5.765438 3.2977145 0.09627896 -8.007056 7.6788197 13.901493 4.100386 2.487937 -2.9688892 7.134185 9.638985 -4.8377094 -1.1326628 1.210284 3.801118 15.157838 -4.862512 -4.7487273 8.367904 -8.111325 2.1487212 8.579935 -0.019922346 -12.166159 1.345235 -1.0820175 2.4955142 11.389124 4.524911 10.053055 -6.83599 -9.454799 1.5277872 -6.993332 -2.1375642 4.333089 -2.3160512 18.103504 6.203394 -7.6880064 -2.486351 2.0389278 5.1989822 6.668595 -1.5638517 0.23549573 -1.3595853 6.933573 7.2415366 -3.4632804 0.8588519 -1.5397053 -0.32769555 -7.9723964 -1.9816072 2.972619 -3.7818775 -2.2706654 -0.7796966 1.7179699 -0.28367853 7.1609287 3.4476752 1.4202662 1.5772923 -2.9916422 3.2510326 4.6436954 0.95140135 0.24195579 1.1069218 -0.6430839 -5.7300477 4.092975 8.727578 2.9515662 0.34413964 0.029835299 -1.190664 3.0353296 5.750451 1.8114936 2.7223861 -1.2251295 -2.6902142 1.2436072 3.362249 -2.5687528 0.38599893 2.1033325 -4.5751843 1.6563771 -5.783098 -3.423006 2.6727 -7.031601 -5.439692 -1.3519621 -0.37249443 1.9974734 -0.64121604 2.897646 5.4679446 2.3488483 -0.3336879 -2.358312 0.8858948 6.312303 -0.21680617 -5.5057573 -3.3690622 -1.6987607 -4.395744 -3.6897047 0.45497763 2.5619497 -1.5411363 2.157683 -1.9912871 -2.8168144 0.4653876 5.668015 5.1980844 -4.1193557 0.99316835 1.4992919 4.839438 2.9848485 -9.201896 -3.0484934 -1.8234968 -3.5360355 -5.200529 -2.194257 0.9641192 -3.0004222 -2.8635993 2.128409 1.7736874 5.1130323 1.1377506 1.436723 -1.1844878 0.75722617 5.3045197 10.217603 4.4317894 0.9615703 -0.82378167 2.3428369 0.32840478 -5.059048 -5.19914 -1.9980676 2.8293922 6.961048 -5.1078777 -1.069926 -2.4829226 8.651023 0.8365669 2.4321826 -2.052778 12.392166 -1.3214186 3.501877 -7.6869154 2.398499 -3.2777836 3.3527207 4.95105	1-(2-oxindole-3-acetyl)-beta-D-glucose is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of 2-oxindole-3-acetic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as an Arabidopsis thaliana metabolite. It is an O-acyl carbohydrate, a beta-D-glucoside and a member of oxindoles. It derives from a 2-oxindole-3-acetic acid.
135857566	0.7295432 10.241594 -8.444389 -3.7976487 -6.233036 -3.325736 -8.622964 3.681019 -3.8085825 3.7817063 6.0869703 -10.722985 7.920178 16.647058 2.921896 -4.0950456 9.848711 1.0284739 -16.884756 5.384199 -3.808892 -2.759051 0.6783453 -10.145092 -4.6730633 -4.1714244 0.065506 10.268258 -7.260896 -8.555811 -4.6153865 -0.7887007 2.9748805 7.8147554 4.2296467 8.977879 1.0499933 5.782328 0.38355285 2.5408885 -0.1970799 0.124744505 -0.73876 -9.045354 -5.2071147 -3.2982388 5.2283454 -3.0876017 -1.4332871 2.7488248 9.904349 -0.94788957 4.03182 10.31066 1.4005324 -2.3862932 -3.7363174 -7.053565 -4.179683 0.91757715 0.81415856 -2.6109488 -3.047208 8.191514 -1.713043 4.5702085 0.43749613 6.2310596 2.209427 -1.2500057 5.772518 3.55275 -9.528685 -3.0285914 -2.6314034 -3.356754 -10.362743 10.269744 13.8125725 14.7893715 1.0198629 -8.367708 3.1428337 9.48706 -2.2553031 -0.9635487 0.5402013 -0.03294111 10.518595 -6.333322 -5.1366844 0.7345507 2.5698974 2.1859837 -1.7426242 4.920618 3.8447967 -2.0947633 -4.02617 1.4726927 -0.35688615 -8.510577 -10.882607 -5.065193 2.871578 0.8249579 5.140069 -6.978541 1.5580539 2.8100874 -3.93997 -1.7790397 -12.484458 -4.9216375 3.2377095 -2.414714 3.08694 -1.1365975 2.3448863 9.347098 6.1299105 -3.667092 -8.036803 -6.4860563 9.851879 -11.344945 9.509233 4.091285 3.0757952 6.8173566 9.61429 -6.3872275 -12.016719 2.1306133 11.397725 0.4495073 -0.2736065 -3.752639 10.881446 11.492487 -5.664299 -3.160401 -3.4357703 6.1316323 13.634942 -9.213086 -4.5420775 6.1340795 -9.725862 1.9773226 5.2887735 -3.94961 -23.324306 3.0906003 0.15056849 -3.4513364 6.531261 7.3465075 6.3186316 -9.971876 -5.40672 4.5235057 -7.407324 -3.3997784 8.188846 -3.3841705 10.79279 9.115032 -3.237233 -2.1686397 -1.4854176 3.4574552 6.2677774 -1.1917377 2.7674086 -2.757077 11.769514 3.6014802 -2.4899137 1.7289419 8.235098 -2.3342063 -6.055886 -5.3879037 7.438984 -4.7341375 -14.8744755 6.5965257 2.5736887 0.42189264 13.955744 7.364866 0.881082 -5.0241284 -6.3349423 0.2551282 6.629311 -2.758511 1.9080256 -1.9227749 -4.292646 -10.857014 3.4629443 4.9861107 -2.068772 1.0343792 2.426003 -7.5872207 10.4262 3.1048543 -1.0688463 13.435937 7.642839 -0.14772794 10.027645 -0.22677809 -0.44879362 2.1154847 4.1191406 -1.710776 0.22866562 -8.049216 -8.218853 0.6949599 -17.248957 0.80627364 8.339686 -6.4914722 1.5492204 -6.9187565 3.8028612 10.112744 4.0610414 -8.16902 0.09440762 0.3443725 2.8219867 -1.3857979 2.3940413 -2.3552465 3.6377685 -8.313061 -2.6103737 -1.5377731 -2.3869214 -4.485945 6.931847 0.541476 -2.1216435 5.8614025 6.0874624 6.226136 2.0537758 -0.8399021 -3.5504 0.63455963 8.378392 -7.428092 -0.12206651 -9.563906 1.8602455 -6.715024 -10.869231 -0.47615457 -11.712766 3.342619 1.207679 0.9612888 1.4958903 4.2885914 -1.480936 -1.1372521 5.246306 12.706894 3.8851445 -5.851944 4.6041155 10.016298 3.0904026 -5.9959574 -14.905934 -7.8454304 -8.678591 6.022966 7.703286 -4.270689 3.6184494 -1.4386041 7.74418 -1.1876924 2.2647831 1.3069944 11.134586 -3.452274 3.6748178 -4.0901537 3.8116724 2.7788188 0.87169915 6.255414	8-(2-carboxyethyl)-2,7-dimethyl-3-vinyl-9-{2-[2-(ethoxycarbonyl)phenyl]diazenyl}dipyrrin-1(10H)-one is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a 2-[2-(ethoxycarbonyl)phenyl]diazenyl substituent. It is an azo compound and a member of dipyrrins.
86583433	5.669031 20.76132 3.5960083 -9.001859 6.9916773 -26.117855 -2.6739643 16.95526 4.304304 13.355382 15.189904 -18.120796 -1.4323523 8.287835 4.678177 -9.2795515 6.1442237 -0.03977424 -35.557785 13.864971 -22.050785 -18.5659 -19.647772 -20.627506 -17.04199 9.391005 4.408651 21.131903 -9.200047 -15.305192 0.7946598 -1.7157451 2.931637 18.22828 21.76738 9.703873 1.4472947 23.045298 -1.630218 5.63315 -12.79001 -2.374658 -5.5488896 -9.017849 -23.852995 -1.1100926 6.5276017 1.6947618 -1.8224878 13.096385 22.186232 0.5340684 13.813777 13.20041 19.663412 -7.762235 3.7629874 -1.4985236 -8.009906 -14.802407 3.0450149 -16.92418 12.73841 21.800386 -3.5665383 -0.6700108 6.11261 2.3646643 5.942076 2.996129 0.015931217 8.426258 -23.320704 10.953562 -1.7320266 2.3144085 -18.445904 11.633373 6.193512 7.846746 -10.85833 -9.155401 -1.3043661 11.760369 3.0006497 -3.3985317 13.850796 7.4018536 21.293743 -12.705614 -4.540862 0.48626077 9.2556305 3.157615 -5.826634 -0.17283988 14.236956 -1.8584265 7.0800667 6.551301 11.89663 10.527282 -13.415585 -1.8841033 -3.808666 -0.5149781 1.3317649 1.0386229 8.366051 25.082794 -19.373539 -2.7019925 -15.270608 -2.9668193 13.494557 -3.6884446 -2.6164405 3.5980437 14.566155 17.660162 20.63265 1.3897904 -27.837683 0.37129003 11.381005 -26.60593 31.062181 19.021292 -3.5117192 21.780746 18.59476 -2.3243227 -19.553644 20.47782 28.339596 -1.2826415 9.145146 2.3072011 32.484062 15.532979 -4.98591 -5.086058 4.346277 18.702589 30.886023 -28.934166 -9.387991 29.521255 -27.281713 4.36088 17.029646 -0.7669152 -26.775757 6.4020386 -9.536492 6.1528964 21.322124 24.551893 28.874298 -12.333178 -17.071054 1.8683983 -24.405005 -13.113328 10.440915 -10.3654 32.238346 15.184541 -16.872536 -0.26001364 7.388505 15.296557 11.378475 -5.87395 0.02003023 -8.110926 28.832216 11.819173 -8.621627 -10.375978 2.8371978 -2.295532 -7.9477015 -0.8135679 18.622406 4.095419 -2.782086 -3.2137966 4.6168795 3.2163866 16.901737 16.432894 1.9394581 -6.2578063 -5.1008463 7.426749 2.7981396 0.0030468106 -0.3428045 -1.2917407 -10.483679 -10.409912 13.731562 17.916576 3.1455617 -0.19982585 3.321896 -3.4710038 12.045975 13.081889 3.481867 3.4856982 1.0563546 -0.14772704 0.74937165 11.915705 -8.851623 8.632944 15.782194 -2.6546307 -5.237773 -7.393033 -10.087221 9.581637 -23.689602 -9.263901 -7.5901284 2.7037854 -1.8839816 1.9083737 -0.15259936 13.423358 -10.352972 -7.181869 0.2337691 1.84522 21.654928 -3.4239638 -4.5988803 -4.511015 4.2893414 -0.15116692 0.214869 -5.9752226 13.467596 -0.7199604 2.0075502 -10.174283 -5.6708045 0.7869067 16.540985 7.3218694 4.511586 2.1509326 -2.4860516 6.956417 6.30703 -22.823305 -8.1103525 -3.38284 -2.777944 -11.252673 -5.0333753 -3.1550376 8.676739 -3.267832 9.05535 0.06947002 11.329525 -7.8258843 -2.1993175 3.3690715 12.6739645 -1.3300282 22.727276 9.74616 -4.3267426 -13.895059 2.3013947 -0.19225837 -1.6895136 -6.4097223 -9.269019 0.09228662 16.010962 -8.623512 -0.45176494 -6.0936093 11.879563 -3.051838 17.741373 -3.0490499 17.341452 -6.865899 2.6660273 -21.227953 -0.3956403 7.9417987 8.0358715 9.431558	Isomyristoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isomyristic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an isomyristic acid. It is a conjugate acid of an isomyristoyl-CoA(4-).
91341182	0.37417942 1.5966382 -0.26415494 -2.5741353 1.8645945 -3.8166027 -3.7818723 3.5764608 -2.3074243 2.3355339 5.4142003 -6.8450103 0.010930389 4.007944 2.842316 -4.3769393 0.753804 0.8216201 -7.955075 1.7262367 -5.219857 -3.8009164 0.5306765 -5.6791477 -0.33333313 1.4910557 -0.4222181 4.244047 -5.514457 -3.6455884 -1.0672903 -1.3034184 -0.41935182 5.16751 1.7417877 4.436808 -1.575464 6.7307277 -0.29596302 0.9114878 -1.5068175 -3.4823492 0.5568335 -1.9824127 -3.6083686 0.100412905 3.7122362 -2.0218306 0.17384876 6.187096 3.4728618 2.5386922 4.0795116 4.602069 -0.115850106 0.5905074 -2.4752994 -1.8777391 -1.7997684 -2.330923 0.0984256 -5.049028 0.34397468 4.719465 0.9886522 0.77396584 0.22106631 0.2955178 1.4430889 1.1382768 1.9547392 -3.3770695 -1.7573214 1.2052846 -1.8981895 -1.7639956 -3.151988 6.7834487 4.992892 4.4364343 0.033687025 -2.0668962 0.5640916 3.5244403 0.76157844 0.25217125 -0.56220055 1.088029 7.1074953 -2.6675668 0.29975545 0.98400533 0.025384918 -0.989595 1.2640506 0.8795501 3.7728353 -0.4837699 1.1582881 4.0051045 -1.3193798 -0.57629883 -4.8894176 1.0544583 -1.670097 2.7437644 0.9213712 -1.4735937 2.1079068 2.6469383 -6.49586 1.9395926 -2.9217777 -2.510416 2.0218303 -0.25174183 1.0886992 2.0311432 1.6016362 8.135901 6.9141273 1.0001478 -4.590556 -3.8038144 4.6124625 -6.2548246 5.6564155 2.4150438 0.21950847 4.1227922 6.238633 -2.9020944 -3.6409478 3.9236634 5.807475 1.035763 3.0493546 -1.1146499 5.7390537 4.164496 -5.3507557 -0.40466776 -1.1794356 1.3800094 7.4957767 -5.618818 -3.47008 4.394711 -4.4908977 0.7167891 4.26959 -2.7656198 -4.7667284 0.15349482 -3.6555057 0.87865716 3.7631676 3.2162845 5.056577 -2.3018115 -3.0036275 1.4472246 -4.372017 -2.4104598 6.070729 -1.0144962 4.7136946 4.062394 -3.47618 1.1213243 3.9574916 5.0970325 2.2939703 0.4125482 -1.469872 1.0919898 7.7663074 4.077265 -4.618337 -3.7122746 1.6313154 2.5193558 -4.266437 -0.42911518 3.9491844 1.7783058 -2.5761235 2.6536033 2.335247 2.8546395 3.2950816 5.837578 -0.020487428 1.8364584 -1.128119 -2.2116132 1.7916557 1.7096385 0.5340158 -0.6976 -2.4960787 -5.713255 2.9377108 3.9650264 -0.962122 -0.46578026 -0.431077 -0.030696332 2.1671438 3.5168862 -4.1834726 2.4781275 2.5815923 -1.6520863 2.1567824 0.5506956 -1.7042394 0.036967278 -0.43812054 -2.607406 -2.80714 -1.1522127 -5.0682025 1.571409 -6.7723856 -1.3214083 1.6448066 -0.6706111 1.1777436 -0.7500034 1.6851416 5.184973 0.17989719 -2.733169 -0.43747744 0.64509153 4.55507 1.0788819 -2.0135627 0.11694221 0.58298576 -3.2218726 -0.7733179 0.2979926 0.5669072 0.47271636 5.6806602 -1.6859812 -2.7975032 1.6575506 1.5706577 2.6435573 2.257936 0.12540372 -2.2912264 -1.8772343 3.3423722 -3.3966627 -1.9586537 -5.3100247 2.3778965 -3.08412 -1.487208 1.1257644 -0.13557741 -0.1399499 -0.14181833 -1.1131208 2.926796 3.3674676 0.46454614 -3.6427884 1.3325963 5.6926537 4.70253 0.523119 0.118250296 0.18106556 4.4659386 -2.9602427 -5.472553 -2.664689 -2.7148137 3.5551634 7.5377703 -1.4113753 4.198477 -1.8144652 6.1796966 2.1020072 5.0771356 0.37181675 5.314578 -1.7416372 1.7689588 -4.1040974 1.4078875 0.4159199 2.6032517 3.4210513	Drilodefensin 1 is an arenesulfonic acid that is furan-3-sulfonic acid carrying hexyl and ethyl substituents at positions 2 and 5 respectively. It has a role as a nematode metabolite and a protective agent. It is a member of furans and an arenesulfonic acid.
52952642	-0.5243953 3.8136604 -3.221227 -4.391132 -4.4133773 -9.584736 -5.07277 2.1519601 2.2491682 3.8433146 9.772544 -9.421318 0.07585716 12.830479 8.314437 -2.794813 10.876595 0.5933269 -16.35084 0.45123377 0.26574525 -14.350885 -2.8221445 -3.226006 -0.67599845 -1.1666468 -0.6501442 14.932031 -1.813817 -6.71257 0.19222616 -4.400341 4.7548504 6.05921 5.291002 4.2052855 -0.21206048 4.914064 -0.9887951 -5.846433 -0.8262999 2.940002 5.3717213 -12.79376 0.56832784 -3.9498425 5.26758 -2.4060366 2.529398 7.708851 7.2040796 -4.912339 7.4927197 6.9891458 -0.5369172 7.876538 -10.106896 -1.4562099 -2.3747163 -3.7609665 4.056026 -4.864522 -4.60123 8.886354 -3.7344007 -3.3047345 6.1634583 4.5429964 -0.9320284 3.479591 1.3720242 -1.6067129 -5.047407 0.8965471 0.72954917 -4.5257316 -7.838327 13.736905 9.740714 6.5680447 0.80993104 -3.5952406 -1.4687563 5.363915 1.3406413 -4.2930274 1.1079772 -7.1461143 12.130734 -4.028884 1.1514204 -5.252893 -1.2285148 -1.7981554 0.86363834 5.1229854 3.1995585 4.0549498 -6.5862784 -2.6006196 1.4347082 -12.845718 -11.704123 -2.4343333 7.84261 6.287412 -1.6041889 -6.410589 1.6250899 2.3615367 -6.7249055 0.7404251 -1.3887686 -2.8988802 10.288487 -5.473692 0.049015082 -2.571152 5.4838376 13.514235 5.4652157 1.1568584 -2.5101767 0.26244935 10.699513 -13.391732 9.493812 6.9104657 -5.854556 7.021675 1.8529192 0.9127786 -12.776518 3.2225337 16.982418 7.9509425 -0.5969667 -0.07810432 9.784676 12.74657 -5.0654087 -2.6724536 -2.9941363 5.5093813 9.152009 -12.692266 -6.6580744 1.1172233 -11.000589 -1.4126866 3.226774 -3.1178017 -19.253124 5.789369 0.047467604 0.2356246 7.278282 3.5819283 3.1038942 -9.384488 -5.053708 2.4841106 -1.1276336 -8.046726 2.9738297 -1.5525734 15.054243 7.4589477 -8.551973 -8.040837 0.6205908 10.319007 5.8493013 -2.6520095 -3.4567816 -2.7724586 5.54469 5.4857717 -4.322984 5.1277413 -0.2574615 -1.4894398 -15.048589 -4.679919 5.729818 -0.4098645 -11.653032 5.9806776 1.2973847 3.1491482 6.820425 2.778506 0.71009874 -0.8518548 -1.7098577 -1.564115 11.711918 -3.2519777 -0.092536524 1.8153877 3.2690954 -6.9168415 2.9009507 8.211526 0.92129636 -0.26348495 3.3967128 -5.8731155 5.591163 2.7070897 -2.676428 7.318713 -1.3865439 -9.262936 6.0917706 0.6472093 1.0599082 3.6707418 -0.036677733 -0.5394042 5.4143786 -8.040226 -6.7735243 -0.76655686 -6.270153 -3.6260288 3.6807067 -2.778416 4.2152724 -0.7813146 6.6932173 9.005272 5.199375 -3.3964648 -1.8559781 0.009162903 -1.0293903 0.192636 -6.1507397 -10.704007 -0.72309905 -4.1352587 -10.318676 1.3286347 -1.3233304 -3.2368274 2.1308248 1.5315664 -5.7045665 -2.1281257 3.3343372 7.708658 0.9994793 2.5572526 -2.5756018 0.5784775 5.150806 -4.475621 0.7898563 -6.7532835 -3.347402 -8.276779 -6.1078935 4.347337 -8.099501 0.40297258 2.202177 1.9949541 2.6143398 1.1285175 4.8590326 -6.7332654 -0.8176184 16.345194 10.747966 -0.7514337 3.426001 10.909713 -0.3346846 -2.8211493 -17.621414 -3.4421763 -6.606788 8.340635 5.9258213 -6.898836 -4.311194 1.1355387 14.2948265 5.6535854 5.1551986 0.7090938 14.638512 0.24021378 -1.2845646 -11.52076 5.8558064 -3.2038226 6.1468105 7.9991026	Nigrasin A is an extended flavonoid that is 3,4,6a,11b-tetrahydro-2H,6H-[1]benzofuro[3,2-b]pyrano[3,2-g]chromene substituted by hydroxy groups at positions 3, 5, 6a and 9, geminal methyl groups at positions 2, an oxo group at position 6 and a prenyl group at position 11b. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
3828	-2.2218926 2.1247134 -2.2636342 -1.0426986 -1.7329518 -4.4225125 -6.2634835 1.1714002 1.142019 0.7835155 7.074173 -7.4713826 -1.3446581 13.717716 5.5866256 -2.0230596 6.302699 -1.0080863 -12.456424 5.485793 -2.6035943 -4.5479927 -0.24337986 -2.593969 -0.9888752 -1.0743062 -1.9855481 8.387238 -2.1474807 -2.8808846 1.1978936 -1.2246904 4.4419928 4.38464 2.446436 4.2161264 0.24942899 2.2370348 1.2999316 -2.2657573 1.0472732 3.0485978 -2.1106274 -6.945695 4.0335917 -4.3673043 6.7124214 -5.652451 3.4142363 5.3356667 5.1665053 -2.4704485 4.0022054 4.99947 0.3946124 1.6838775 -4.4697776 -4.719326 -4.7016025 -2.1124485 -1.2621502 -2.5331185 -2.814004 3.3674557 -0.25276458 -1.7134535 1.902824 2.7988772 1.9027925 2.9639344 1.5978466 -2.461402 -1.1399769 0.558542 -2.507416 -2.3463197 -6.194001 10.790673 6.6073704 7.661981 -1.734008 -4.515146 1.3005986 0.21980415 1.0476582 0.0011204705 -1.9563818 -2.5029156 8.947218 -3.061264 -3.4470437 -4.003055 1.3550749 -0.6409398 2.4022937 1.9917662 2.3096974 1.535923 -0.11063658 -0.6195564 -1.781903 -7.5550966 -5.2194314 -2.4148123 3.1557 2.9419174 1.9122057 -5.9956074 3.4509206 -0.8405771 -3.918947 -0.2803499 -4.837386 -0.4021575 6.701853 -3.1394618 0.036997013 -1.4348736 3.385102 4.9316664 4.8765044 0.31040418 -3.2937517 -2.069623 6.340803 -7.589708 5.7219486 3.024663 -5.019322 3.171475 3.2670264 1.9363706 -6.860318 4.2949634 9.399548 3.5234349 -0.9967777 -2.2853818 1.9532121 8.658377 -3.5757058 -3.299616 -3.7817564 4.9045897 8.954783 -5.001755 0.042608928 1.4179546 -5.328048 -1.3109651 5.357667 -1.3360316 -11.952939 2.5710936 -2.5346653 1.6250966 5.1075354 1.1847098 1.528119 -7.112861 -4.2516375 1.5347273 -1.9929184 -4.049655 9.222003 -3.2144442 7.9478397 6.655938 -3.7878442 -2.7059374 2.1555316 3.142782 4.58862 -1.4687082 1.0005847 -1.4397268 4.074761 2.4399989 -2.436476 1.2725763 3.5703876 -0.60330683 -5.1932745 -2.7736456 1.7395952 -2.0555525 -5.4420457 4.524196 1.622862 0.8452074 2.4086277 -2.273252 0.4234621 0.6044401 -3.4014378 -2.0048785 1.6301692 -3.1667604 -1.8011565 -1.6823784 0.2561645 -4.85369 0.80039734 3.4693613 -1.1065419 0.50559515 -1.166992 -1.2178969 3.7604895 1.9779886 -3.3048635 4.2859554 0.15924017 -0.2647822 2.5903897 1.9508046 -0.039751053 6.074191 -2.0679781 -1.7617643 1.4976177 -7.917618 -4.29653 -1.9974344 -4.7911444 -2.178529 8.708428 -3.0184028 2.6469092 -4.3708243 4.0230827 7.9872284 2.5137253 -2.1161833 -2.242483 -0.7844423 -1.5196567 0.88939583 -0.5221156 -2.2464879 1.0566424 -5.331914 -4.6649604 -0.8404082 1.8875518 -0.5296582 4.6472936 0.44091842 -3.1103117 0.3513248 -0.42866784 3.634368 5.8641486 -1.6260252 -3.8221998 -0.9977959 1.8973855 -4.833003 1.9443579 -6.1988645 -0.4923876 -3.274683 -3.2193396 5.7594867 -5.7073402 0.73386514 -3.8534758 0.22338115 -0.2806776 5.2292724 4.115188 -4.473325 0.4819615 7.3591857 9.213303 -1.9655168 5.013109 4.3984222 3.159514 -1.0596186 -9.716903 -4.9278293 -6.741129 7.4316235 5.087211 -4.3076034 2.982036 0.68368685 6.261778 0.862777 0.94832987 0.967296 8.309855 -3.5795286 1.8251585 -3.544036 -0.5669669 -0.20740524 0.49985874 5.042769	Khellin is a furanochrome in which the basic tricyclic skeleton is substituted at positions 4 and 9 with methoxy groups and at position 7 with a methyl group. A major constituent of the plant Ammi visnaga it is a herbal folk medicine used for various illnesses, its main effect being as a vasodilator. It has a role as a vasodilator agent, a bronchodilator agent, an anti-asthmatic agent and a cardiovascular drug. It is an organic heterotricyclic compound, an oxacycle and a furanochromone.
118796890	4.581146 8.181589 -4.406401 -3.6998234 -0.75095445 -4.132437 -15.084473 2.3618646 -2.8233638 2.2210321 10.247616 -11.0907755 -2.3491855 17.920631 1.5725319 -2.3392353 13.544405 4.3920727 -11.265662 7.562693 -5.417199 -1.1196237 -6.71336 -9.068857 -2.3554852 -1.7038331 -1.4258262 16.241884 -5.1664176 -6.1492414 1.7612114 -0.6989124 2.1866577 8.4316225 6.2876635 1.8139694 2.7342024 6.7092886 -2.3552887 -6.2335453 -4.168869 -0.6368228 6.723397 -6.7494216 -0.19028898 -2.8485632 9.805201 -7.7362742 1.727589 0.98188275 8.438235 -3.1413715 4.586928 3.6622005 -7.727764 2.0032468 -4.1113386 -2.207944 -7.40509 -2.6089692 2.4952755 -1.6409346 -5.204594 9.441426 -1.6878686 0.3839014 -0.80596435 3.9877713 -1.534775 3.5651448 -1.2667162 -0.79696435 -2.107441 -4.328167 -1.787926 -3.1815944 -1.7388078 16.069147 14.906401 13.806166 -0.52346396 -6.8023567 -0.30935043 9.971327 0.19246645 -6.655443 2.0270126 -4.5176516 16.360111 -7.2597785 -2.5515738 -7.2571254 -5.314053 -1.2585315 -2.3785322 8.028245 -4.098408 0.3630135 -8.7844925 3.9954834 -1.1563241 -11.827887 -10.400383 -1.1878226 5.7665496 4.952573 1.1313688 -7.014792 -2.9480991 7.6918035 -4.5603404 -1.9491559 -1.1817945 -3.4099643 15.644498 -7.8220873 0.5789199 0.8921784 6.329907 12.20762 5.041579 -3.2896626 -8.062279 1.1706873 12.777722 -12.082336 13.511982 6.5102706 0.9448726 7.3152585 5.3592534 -3.172701 -16.941307 6.1529922 15.163347 5.693069 2.473786 -2.5658805 4.412995 12.19728 -5.451425 -1.2229636 3.800005 4.982332 8.064263 -4.060832 -10.145274 8.5888195 -9.069257 1.6767333 5.966418 -3.482091 -13.106563 0.9520807 -1.0799996 -1.7287589 3.945883 3.1428776 3.177059 -7.1342893 -3.1233342 -0.99838185 -11.227126 -4.927323 0.8770869 -8.597012 14.888689 6.5848637 -3.4307811 -5.828529 -4.905022 -0.14395191 8.911133 -6.2692957 2.4849503 -2.946814 1.1964645 2.7923064 -6.549362 4.164272 7.046754 1.810583 -4.7077136 -3.344453 7.470172 -3.3655992 -8.395137 7.014724 0.010565311 2.9138691 14.346474 -1.3118978 0.33003312 -2.7346156 -6.2801356 -1.5512313 3.4484684 -3.6053593 1.4126953 1.2394896 9.32815 -7.2013907 3.0490484 2.805872 2.7823915 7.5371304 2.9014301 -4.788528 5.077981 5.6465898 -0.3485297 9.660586 0.58144575 1.317899 10.50711 0.28571144 1.6544555 -1.1451724 -6.540141 0.491182 9.284771 -13.748948 -8.365547 -9.4305525 -6.437377 -3.0936098 4.718707 -9.027893 4.0460305 -2.1220746 -0.67656976 7.0331874 6.1786294 -2.693971 -0.19754392 2.7297673 -1.1633924 3.2137816 1.7835437 -3.0920475 2.731361 -14.39661 -10.737891 1.6011994 -5.6414356 -4.302284 7.249479 4.4519753 -8.499613 0.83133686 8.808905 7.8924885 11.9584 -1.5125692 -6.3914204 2.6147602 7.511242 -8.361812 2.2484045 -13.186136 -3.1734927 -3.6413114 -11.4156685 5.276995 -10.931605 -2.2187548 -1.6054304 -0.47462997 5.1944165 4.627607 3.4638088 -3.9693565 -0.54863733 15.500052 17.61447 -7.3218904 1.5034468 6.0935516 -6.7832756 -6.7310038 -16.95297 -10.063246 -10.242526 8.223285 5.0131025 -6.829807 -1.6104933 -2.592011 8.113081 -0.7264205 2.5837429 0.6735678 17.373451 -5.210568 2.6416914 -11.727051 0.8353218 0.44364727 1.3666604 9.155255	Alectinib(1+) is an organic cation obtained by protonation of alectinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alectinib.
11080426	-2.320128 2.3847442 -1.9520508 -3.9213166 2.7888749 -5.336187 -1.8113623 3.6712468 -2.4070837 0.4916445 3.2275593 -8.717567 2.081049 7.8268886 0.8683145 -2.378423 -2.6429725 -0.0039355457 -12.136118 4.2496004 -5.441367 -5.649711 -3.6572676 -4.8754053 -4.037497 3.512139 -1.104894 4.828954 -2.7930532 -6.6868844 -0.039274827 -2.154188 2.9594681 3.8766215 3.0834165 4.9524617 -0.6046584 6.9784517 2.1101384 4.6546807 -2.8050294 -1.5874366 -3.239506 -1.4876161 -7.5546303 1.0251919 3.200355 -0.35169214 -0.37564296 2.267552 3.494297 -0.7428989 2.2473888 1.7203876 4.613079 -2.0354297 1.6119857 -1.0855746 -2.262509 -3.7535167 -2.8796418 -4.8666873 5.237528 6.145035 -4.043946 4.359679 0.88188326 0.9905925 0.64658904 -0.589429 0.5644358 4.0828953 -4.8627114 -0.6197113 -1.9485965 1.4023386 -5.038666 1.2490405 1.6531074 7.1105947 -2.7621026 -1.0353601 1.1521748 4.644743 0.8950404 -2.0737731 2.9077709 2.2515354 4.1847744 0.318981 -4.389581 -0.61920345 1.7515244 -0.10019958 -1.1730407 3.1312923 1.0205213 0.70716745 -3.0524683 0.8472045 1.9063557 0.7304878 -2.5071225 -3.0012662 -2.4800906 -1.4996672 0.31725743 -1.6982757 0.67386055 3.9147978 -2.8910248 -3.8901236 -6.3741655 -1.7462915 3.1659594 1.1206489 4.7709136 3.8180065 3.789973 5.3589334 3.7676625 -0.14961332 -6.814677 0.24106829 2.1095107 -8.198902 9.28058 8.070546 -0.2699661 1.3389513 7.006531 -0.5365883 -5.763149 2.1248045 6.9773564 2.7457001 -0.45869315 -1.3708638 12.020393 1.955974 -2.5352068 1.2636251 2.8411772 5.076733 8.76996 -8.52418 -0.9604715 4.132652 -7.0486965 2.1412327 3.4257264 -1.1506605 -13.180607 1.1207153 -1.7438067 1.7755362 5.771647 4.2880383 6.292486 -2.8624015 -3.163594 5.1969748 -3.0064518 -6.565873 2.6818025 -7.1506233 6.624821 5.456608 0.47015533 1.6774559 -0.02483648 3.8322043 3.6649287 0.65555936 0.8926331 -1.8629192 11.099947 2.5969484 -5.4067197 -7.2107725 5.200558 -2.5121853 -4.722942 -4.3765893 9.2556 0.58441025 -7.233274 2.224248 1.7427133 2.197249 12.281824 7.3803506 0.45028633 -6.285068 -2.177491 -0.03755392 -1.2966503 1.5271342 1.7428515 -3.2066855 -2.2511666 -2.8069696 2.0693488 0.30932984 0.30804533 1.703987 2.3752744 -0.78653467 6.74846 3.5664363 1.0504742 3.8332174 1.0441943 1.7537559 3.0455756 2.8839612 -2.8484292 4.1650023 4.228045 -1.3070716 -0.8232969 -1.6812651 -5.4223366 0.7359852 -9.003068 -1.7858222 -2.0789697 -1.5833781 -1.4355367 0.15560113 1.1193707 5.430795 -3.4115987 -4.7796636 3.5520875 1.7544773 3.7727208 0.23733315 -0.514579 0.70775825 0.4663864 -1.2152407 -0.7779407 -0.63402045 2.0292747 -3.2721395 0.020041488 -0.11918333 -2.3227882 0.39030182 3.7320979 5.267476 0.76394546 3.635385 -3.1906981 1.155779 4.8192825 -5.3553143 -0.32779336 -2.2525175 0.7299178 -5.0200653 -2.8789773 -0.562011 0.8702131 2.5175822 3.562295 -1.447094 3.8510587 -0.6789101 -2.887965 0.77064997 3.595474 5.934474 7.2572904 -2.8311846 0.81354564 0.69500846 -2.3057246 -4.815394 -4.117859 -3.449095 -1.5241752 3.1646898 5.710324 -2.682773 2.7719388 -0.46110052 2.95086 -2.419378 8.182408 0.9158721 4.324747 -5.5965915 -0.816017 -5.71655 -1.9227926 3.239313 3.7339828 2.7500968	Diphthine is a quaternary ammonium ion consisting of L-histidine with a 3-(trimethylammonio)-3-carboxypropyl group at the 2-position of the the imidazole ring. It is a conjugate acid of a diphthinate.
91859487	-3.641742 8.872155 5.427512 -0.71228397 0.7687912 -25.33184 2.8865871 -0.7860816 15.269951 5.729505 -0.7721553 -6.820404 -12.063298 8.233935 6.311497 -3.5097754 6.7407994 -11.172849 -29.855234 14.134892 -7.050888 -18.814167 -14.158138 -6.5003915 -10.976693 2.8165488 3.4184935 7.470147 2.0028827 -7.3593216 3.0551581 -2.3432438 4.1032004 11.104005 21.169403 0.19313931 -6.7915707 12.531484 3.3900175 0.27957857 -14.058362 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604295 12.76524 1.8578577 18.888317 0.1369295 -4.9873266 12.330559 -4.5839424 -3.1429791 5.6783214 -9.356168 1.573558 6.682793 -7.780188 -0.2158545 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320816 5.2357106 0.20912433 -8.515175 -20.865133 13.982516 -1.1725867 2.4864695 -11.048367 -9.360183 -7.04356 3.53196 6.7878785 -2.585921 11.884125 3.455969 9.940063 -4.138721 -1.2194476 -0.50835365 -0.63993883 4.344227 -1.925667 -6.268964 10.866376 4.1968827 -0.3098994 -4.5699635 11.990113 -0.7918539 -17.53771 -0.6895019 11.661287 5.105915 -1.4943488 2.9004593 2.5177484 5.787434 -9.335435 7.8587837 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.8238125 -4.6576195 8.071709 -23.878445 19.86718 10.223584 -15.570824 10.235925 -0.11029637 5.890707 -15.353362 20.516407 26.683117 5.5546026 6.699165 -4.3642783 19.973494 17.067009 -10.590508 0.0439428 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367556 5.1148357 -12.43861 5.012711 0.21614583 7.206651 23.361748 12.585996 24.862488 -5.521497 -22.964384 1.2551535 -11.084052 -1.0843719 7.434612 -3.4042695 35.31741 9.362168 -13.594614 -0.10320922 9.814903 14.101134 10.698383 -3.1319087 -4.1172023 0.97272027 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.791122 -12.452092 0.31195477 1.3533102 -4.8303947 4.3246765 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.73980033 9.830165 2.3937423 1.5452788 2.6700692 2.8579865 1.4173589 -1.9017894 6.8841615 16.625664 6.6409173 -1.3276874 -2.844212 0.79358375 -0.20725214 10.266161 2.808643 -2.8236964 -9.599147 -4.775314 -6.6017227 10.438602 -3.0960484 0.46708804 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474777 12.499078 -5.117874 -12.32497 -11.976736 3.8907154 5.6877527 5.9479184 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162159 13.570319 -1.0193634 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682804 3.3170168 1.9003752 -8.680938 -3.494672 -2.4131582 4.4881396 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.490839 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.2441087 9.2020035 6.911906 12.634853 -2.5598238 1.4023805 1.0362085 1.3544114 1.3557962 19.317888 18.253464 -1.7847242 -8.603495 9.173967 8.298862 0.6277058 -3.5611424 2.8585975 0.028369352 12.695848 -11.488305 -7.423477 -4.9910645 15.461267 4.7435985 6.320053 -7.4914584 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.5876775 10.7449255 5.0460625	Alpha-D-GlcpNAc-(1->3)-[beta-D-Manp-(1->4)]-D-Galp is a branched amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-D-Galp.
25245635	3.3270588 7.542002 -4.396852 -22.185884 -10.10407 -6.7905765 -9.001359 12.564438 -9.489774 19.841015 17.737963 -12.58922 15.8389635 7.3778615 8.83299 -18.712505 10.386603 2.7755241 -29.112116 -15.598632 0.72827756 -13.154677 -10.911261 -22.917034 -10.692628 -2.069909 7.027467 38.929207 -13.306216 -16.367393 -5.036789 -1.4017706 6.333334 5.0588107 23.796656 11.943642 -0.8550065 12.942099 0.49542737 0.7836568 12.835787 -9.618716 -0.23537174 -18.295979 -20.466393 10.025416 0.8670749 4.1543775 -4.4467306 10.410761 19.218124 -9.501966 21.645874 21.902214 14.087614 -8.558577 -7.7221365 -8.100348 -3.9905593 -16.590332 13.203764 -16.09253 2.0027452 26.44165 -9.004016 9.8577795 7.285726 -9.289107 20.778969 -1.4487697 12.186365 10.530056 -27.57679 5.3728733 -8.559551 2.4769511 -16.273672 5.971326 10.452511 -12.315116 -15.2447815 -0.51354 -7.564705 9.524368 4.178329 0.48447388 4.7809362 -4.658394 16.877653 -5.405847 -3.3897507 9.601995 23.61896 2.3757956 -1.4739431 -0.507663 15.68295 0.32699832 10.138052 -3.3441942 8.684688 -0.86833763 -17.877962 -10.931173 -13.84618 10.8540535 -1.9193537 -5.479771 15.676209 12.062403 -10.03183 6.193998 -27.189396 -3.8044565 -6.5506344 -8.73307 -11.587682 7.1499786 14.536507 29.177237 24.226084 3.104292 19.444853 10.484944 4.555649 -37.99137 21.780737 23.183239 -3.6466763 21.857924 15.278006 -6.067522 -22.353157 14.456287 22.140142 -5.595068 -1.0081981 7.9983635 44.712933 21.535965 -16.940878 0.7824579 -3.6139781 17.701666 14.691791 -56.85034 -5.9501348 9.580549 -33.9419 5.2904634 -13.633431 -0.7871582 -37.355946 14.778772 10.481825 -4.603449 14.838238 30.467062 39.52823 -15.066968 -35.697056 10.769107 -6.68773 -23.150238 8.043552 -3.1774137 3.2177017 25.093548 -18.91636 7.1968527 11.113712 25.583698 -3.4372776 9.209985 -14.948591 -8.995175 29.283688 21.596828 -12.267365 -15.882866 0.4625006 1.6989374 -18.857792 -2.955168 20.87194 7.3678355 -11.531767 1.7340388 1.6501994 6.6346774 0.949591 33.393124 10.480765 -9.4032955 1.7066125 3.6843863 17.922304 2.0910168 4.4460363 11.529109 -4.745591 1.1173928 12.991802 13.798193 -2.7859514 -6.029704 7.001495 -9.046069 8.463009 2.639175 -16.832172 9.130433 1.1759677 -23.596067 10.330426 -7.4236164 7.7532277 -2.6777694 22.18581 -4.567722 -1.259863 23.282629 -18.456894 11.563949 -31.993393 14.491431 -8.947066 6.216141 -1.9442755 6.7986436 2.5792282 6.7014723 -11.400252 -15.3362875 9.37508 3.563095 11.306698 -15.006753 -10.424307 -20.034176 -3.3852398 10.064518 0.6721805 -10.657181 -4.1796455 9.90367 -0.3315087 0.78141516 -8.293365 22.203268 8.1495495 -2.9513566 1.8307066 2.8083622 4.6060166 -7.769236 13.892076 -15.961956 -8.096944 -7.888076 -3.7175393 -26.088213 -10.44628 0.20281279 2.6722047 17.269196 9.549355 8.117476 11.921412 -7.164947 -12.455947 -5.61038 12.544866 7.6511602 1.3305259 19.479248 -0.86083174 0.82022655 11.272495 0.18396184 -25.04457 23.383965 -17.425104 -5.720042 16.558477 -3.746262 -2.9649048 -5.5198255 25.918823 19.608028 22.309128 10.536559 12.969994 6.672488 -0.4035504 -14.289779 4.9233637 12.532837 7.4229445 6.0352116	Ditrans,polycis-undecaprenyl phosphate(2-) is dianion of ditrans,polycis-undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a ditrans,polycis-undecaprenyl phosphate.
114843	2.823576 5.3647895 -0.20533319 -2.970087 -5.472581 -4.607133 -5.6055527 0.6921021 1.1011486 4.7404976 2.303802 -3.258453 -0.43294036 6.4474325 -0.29110283 1.5168799 5.3632965 -0.7606433 -7.412959 4.5749364 -5.313241 -3.0618691 -4.7341247 -5.8547196 -6.6703615 -0.88353753 1.1069399 11.155115 -2.4749703 -2.6092846 2.1241684 -1.5923765 -0.9374072 5.2724094 6.2320466 1.2364879 2.261774 3.0047605 -3.7410352 0.9317079 -3.8273895 1.7032222 3.4914234 -1.2188656 -2.1891418 -3.4434154 3.9843202 -2.147686 -0.19554994 3.1506352 6.1867795 -1.6623459 3.4067404 -0.36377484 1.8441617 2.392588 1.8495811 1.4164329 -1.5277603 -2.6247017 2.07115 -7.3201723 -0.043426864 9.581237 -0.3268358 -1.3053882 2.4239936 1.0446887 1.3204155 0.47295085 -1.75635 4.2221303 -4.612021 0.65716374 -0.104456335 -1.5463744 -3.1166308 7.163151 4.1596847 3.9952302 -2.67384 -1.1098683 1.7141681 3.601614 2.7324207 -5.7384768 4.5766716 0.7505538 11.088745 -4.203889 -2.376896 -2.6824074 0.033612326 1.1048307 -2.7771726 4.378177 0.28484428 1.4793005 -1.7155108 0.5247565 3.212185 -2.8947496 -4.215995 -1.3272326 1.3592538 0.7122489 -2.7243729 0.113833755 -2.16213 5.2504864 -1.9037546 -2.8571925 -2.7345972 -1.3693721 4.895063 -2.7603676 -2.5937335 2.7241764 4.044643 2.6928859 1.2425725 0.37468824 -3.2141275 0.27380475 2.037077 -7.5009146 7.388987 6.3616543 -1.5327439 5.9201555 4.655964 -0.20860311 -9.2698765 3.751705 7.0770154 2.358581 1.7055752 3.4039938 6.5612855 2.6589174 -4.0893254 0.35601893 -0.95385396 2.0976245 4.8325906 -8.502654 -3.3591697 5.6781483 -4.585983 2.3041477 0.66530603 -2.9214664 -6.661998 3.2072153 0.35717127 0.58501804 3.4678054 5.751502 5.823045 -2.579592 -6.068753 0.43821853 -4.7008243 -4.4498734 -4.3792653 -2.2335243 10.352288 3.3841355 -4.0818143 -0.9977062 0.48814294 4.6195 3.3195632 0.68850213 -1.0129938 -2.4010534 3.2581782 6.9154363 -4.2195196 -0.102772415 1.3537195 0.8220482 -4.3662376 0.5889843 2.876367 -1.2915025 -0.76250005 2.896819 0.2342192 3.2621377 4.404797 3.7350075 2.6828434 -2.6696599 2.2750556 2.1216261 2.5202546 -0.34111753 1.4403294 3.7052975 1.5638996 -0.86462945 2.6224864 4.690021 1.5708721 1.9813977 2.278366 -1.9578938 2.1118355 3.8228116 4.0381956 -1.9417179 -1.296256 -0.23518446 -1.081219 4.2147026 -1.0802336 -0.2907313 1.2024429 0.62271804 3.3221345 -4.067521 -1.8712746 0.65692514 -5.656966 -3.716683 -1.3158098 1.5211719 -0.6860218 1.0906855 3.8339386 2.947445 2.1650257 -2.0824027 2.905915 1.5965807 3.0337377 0.7482307 -1.789714 -3.2176323 -2.157816 -0.59216034 -1.14208 0.27035043 1.557975 -0.26901895 -0.75698406 1.504675 -3.273036 -2.8617785 4.522692 4.084807 2.2285929 1.6121064 -1.5103256 1.634861 2.7096863 -3.9182005 -0.76714313 1.381813 -2.289174 0.37879384 -3.1506011 -0.97414225 -1.9545978 -0.86310303 0.31211627 -0.85896754 2.4992285 0.43257013 0.26984537 -1.8693724 -1.6039767 3.1131532 8.171585 -1.7942398 -1.5416117 -1.6385131 -2.6040285 -1.8931155 -7.4317813 -0.034258053 -4.828633 1.8203837 3.649835 -3.8247068 -3.3527853 -1.8404353 3.037748 1.7665484 2.7398932 0.043783404 10.389149 -4.3171453 0.15067655 -9.73427 -0.19858885 0.33208436 1.1513427 3.708263	Intermedine is a carboxylic ester compound formed from condensation between retronecine and (2S,3R)-2,3-dihydroxy-2-isopropylbutanoic acid. It is a member of pyrrolizines, an azabicycloalkane and a carboxylic ester.
443090	3.9272797 6.9806113 0.17707181 -2.6543047 -2.1185591 -14.292609 -3.9969904 -0.04974024 5.000171 5.9716973 5.347309 -6.7193055 -4.5614634 11.346108 4.2572083 -0.46793398 8.608102 -3.452633 -14.443986 9.7001095 -8.428981 -10.4058695 -9.247547 -5.9811454 -7.483983 3.6801028 1.0076735 13.498538 0.36711293 -4.348558 1.2341878 0.52462614 2.4957156 7.959787 12.855467 -0.65594685 -0.952376 6.438525 -0.8524181 0.45576674 -10.284757 3.4332693 6.851024 -1.3170528 0.52090955 -2.8857439 4.365307 -1.2629343 -2.8400688 12.070491 7.771194 -3.8117616 6.8491116 0.2442982 6.997111 5.7521124 -3.6484098 5.8551283 -3.928575 1.1033212 2.8211493 -5.820579 -3.5187657 6.8461637 -4.2134333 -1.2407016 2.400404 4.23705 0.9307556 -4.567811 -1.6814882 5.1410475 -4.995346 0.3158496 1.9028947 -8.671195 -11.529513 12.495678 5.1501536 5.953052 -4.4120193 -6.8788013 -3.1503572 5.1731596 3.7297661 -6.745828 5.264097 -1.9693507 11.905297 -5.2521043 2.5999496 -4.8633347 -4.804641 3.150018 -2.808399 0.6874391 1.9293464 1.5966442 -4.563357 -3.0884395 4.3758416 -9.885176 -12.785027 0.05871132 9.92609 4.4689507 -6.008732 -7.727035 -3.0445058 6.0192184 -8.386505 2.4736183 6.01323 -1.2634606 13.122031 -9.864105 0.3281163 1.2591089 8.355411 9.194068 6.3262887 2.2545564 -7.6241283 -5.074021 9.901108 -16.250553 13.305551 7.727209 -8.343131 7.588651 2.4659543 2.3410912 -12.618717 6.33639 16.00416 6.711037 6.372872 -0.15277025 10.776745 10.835409 -7.33928 -0.29983348 2.5131478 5.8450522 10.63242 -6.5983033 -6.496633 8.730891 -8.508141 2.5417993 3.8741934 -0.44425786 -9.063825 1.448787 2.2770183 2.0384405 11.846929 4.135461 9.322791 -7.006914 -12.772016 1.7079992 -7.397768 -3.2751012 -3.4000568 -4.9790573 19.225252 4.8160157 -7.0515566 -3.306598 1.00701 4.920493 5.919266 -0.46183455 -2.0037656 -1.9992403 3.0522423 8.705987 -3.2823274 3.2440207 -2.0570185 4.6826763 -11.419842 -1.6478305 4.501382 -3.5123005 -1.0874068 -4.069292 0.9536079 2.3951302 9.478462 4.807837 4.185621 -0.085707486 -2.2129302 3.1915557 5.8881583 -0.10093591 1.2812797 2.1656163 4.2418876 -2.9379578 6.4422913 10.052893 5.1499195 3.861823 0.77142453 1.1118332 2.0893955 8.415013 -0.4709425 0.07177597 -5.876064 -4.3598146 2.0552857 5.4226394 -1.0820713 -3.3859878 -0.26365235 -2.1436558 4.2714257 -8.414481 -5.1412954 2.6150692 -1.7201298 -8.82732 -2.8818684 -0.4973718 1.1463857 2.8070111 0.39263046 3.7161372 5.5588427 0.070344925 -0.8660649 3.37341 5.225389 1.3770893 -4.1024923 -6.2372184 -4.903912 -5.5942435 -5.5992103 1.6443307 -0.55912966 -1.2229433 2.530408 1.599016 -3.4003062 -4.22774 3.282034 4.8721433 -2.8334985 5.1215577 1.2256062 8.651055 5.073927 -11.201491 -1.0824723 0.78248733 -7.10563 -1.3602593 -2.8055065 0.56512654 -7.7593436 -5.0659666 2.103974 0.531845 7.765055 1.8174428 -0.872703 -1.3201642 -0.83386064 9.244564 13.809556 1.7412724 0.5465825 -2.8086529 -0.3996948 -2.4247372 -7.475583 -8.488515 -0.86280656 1.8932554 4.8595977 -10.047575 -7.8816714 -4.454373 12.222968 4.2342463 3.1689339 -2.9382875 15.231323 -1.0213056 0.29075134 -13.153167 0.80976164 -6.0804214 5.0566444 5.936646	17beta-estradiol 17-glucosiduronate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 17beta-estradiol 17-glucosiduronic acid. It is a monocarboxylic acid anion, a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17beta-estradiol 17-glucosiduronic acid.
86290013	-2.6418698 1.8945603 -1.280454 -2.547408 1.3016288 -7.321353 -1.7978485 1.8145807 -0.06430218 1.0188915 4.994249 -4.01301 0.18413596 3.8412495 4.598409 -2.3953726 1.2782483 -1.5005518 -8.241242 4.6886067 -4.4425974 -4.7504277 -0.6624991 -4.68569 0.5018988 -2.0242229 0.97640026 4.6968093 -3.6977422 -2.30431 -1.0799029 -0.6784065 1.5988497 4.114417 0.37573013 4.2369604 -0.22704974 3.7774954 0.40525424 -0.70413154 -1.3349346 2.2793658 1.1676493 -1.4120215 -1.3067958 -1.3707176 4.782343 -2.057059 -0.7046594 6.714181 4.235492 1.506082 4.066532 3.396696 -0.12895581 1.7363384 -3.7988553 0.33466545 -2.3535426 -1.7826287 0.78246534 -0.6143138 -0.24143776 0.4566757 -3.941443 1.9387281 1.7189786 0.038464546 0.24281327 2.1359162 2.9340165 -0.15620236 -2.0105157 0.8496035 -3.183015 -2.6895773 -6.242178 5.412551 4.991424 5.580934 0.112855524 -3.534505 -1.3330655 1.4317415 0.9055676 -2.3206432 -2.216247 -0.14778602 5.8124685 -0.9408154 -1.4676051 -2.9756353 -2.066853 3.261405 1.4271641 0.49042845 4.6032906 -1.6617098 -3.5785615 1.0973241 -1.2397221 -1.8876222 -5.6010203 -0.45236608 1.6334478 0.2586828 -2.6113677 -4.252664 1.285232 1.6390742 -6.6171145 -1.5478325 -1.4214212 -1.1002893 3.4188402 -2.4540722 1.9569786 2.3889682 -0.10935609 6.419673 3.0415564 -0.2884606 -3.4376516 -3.7863517 5.9924884 -4.3507543 6.530736 2.7648559 -2.1837823 2.0370102 2.5607374 0.25034004 -4.897212 3.6212306 4.483033 2.2140126 0.0058991937 -3.4641783 4.54885 4.595049 -3.1117814 -1.1538949 -1.0959203 1.5620639 8.497755 -5.3643656 -2.77753 2.5702 -3.351739 0.24631834 5.340717 -3.0606394 -4.2258763 0.45051396 -0.29043975 0.91463107 4.179626 0.11204792 2.7009852 -3.3082325 -3.208915 -0.13321519 -4.0005364 -0.21076113 3.7099476 -2.5438013 7.086276 2.7366092 -4.3661413 -2.8107202 2.3081822 2.204708 4.703119 -0.7175545 0.7904363 -1.14554 5.5251493 3.9957705 -3.3428462 -0.43578076 2.0629683 1.9480282 -4.585062 0.78136414 2.4050655 1.1779462 -3.116684 1.5782335 -0.21160042 1.0513058 4.871646 0.95867705 2.4648983 0.7659362 -2.5322583 -2.045653 4.0123553 0.10481075 -0.5261623 -1.429209 -1.5433381 -6.7105784 3.4550257 3.4996207 -0.48111653 1.3974994 -0.40677273 0.41023237 3.0070603 3.6843185 -2.4687986 2.7269356 -0.838489 0.39007312 3.189914 1.4945413 -2.031934 0.14397478 -0.91613215 -1.4826376 -0.060833417 -1.9008306 -6.0785875 0.5064131 -3.1423466 -1.0806929 3.0275707 1.6692994 1.2019924 -0.23270145 0.4853807 6.7278547 0.34902838 -1.6231506 -1.6683525 0.57056 0.5919449 0.3117867 -3.3022022 -1.880239 1.3744849 -1.3076417 -1.1707089 -0.81851876 -0.11546297 -0.71930766 3.6121347 -1.9985577 -2.7389834 0.7504322 0.49175107 4.42304 2.7929747 0.42166895 -4.360704 -0.57753 2.1676981 -3.906246 1.05801 -2.4041312 -0.13594449 -3.6068962 -1.1581722 1.7005434 -3.6491165 -1.6232424 -0.14739083 2.9850004 1.2719462 2.3233287 1.5509745 -2.2815955 0.6899539 7.7038727 7.0137067 -1.864467 1.5638767 1.5883623 3.567546 -0.21994793 -6.604299 -3.4264135 -2.1828198 4.7874413 6.1100464 -4.4070334 3.591275 -0.6324861 5.929071 0.6368504 4.8029666 -2.2176547 6.2187114 -2.0792327 0.24878551 -4.3499904 0.13177603 -0.76552427 3.6418757 2.280106	4-(acetylamino)-3-hydroxyphenyl hydrogen sulfate is an aryl sulfate that is the 3-hydroxy derivative of paracetamol sulfate. It has a role as a drug metabolite. It is an aryl sulfate, a member of acetamides and a member of phenols. It derives from a paracetamol sulfate. It is a conjugate acid of a 4-(acetylamino)-3-hydroxyphenyl sulfate.
3032771	-0.18137105 10.8446045 -3.253424 -2.5121324 -0.56493694 -7.0186567 -4.1227117 6.9107833 -3.4722757 7.6422935 8.047315 -7.134413 2.6744153 6.5383034 5.0952935 -5.785105 3.6464849 -0.2592561 -14.757023 6.825641 -7.1006947 -4.6415687 -6.587153 -7.070325 -6.178572 1.6394471 -1.2492756 9.95895 -2.3205638 -9.463304 -2.2508504 -0.117253505 3.3130636 7.7784147 7.086762 5.595909 2.8131526 6.523673 2.5134778 -1.0822638 -3.892636 2.8686166 0.6713884 -5.1767883 -9.042091 -0.39532337 8.413889 -3.4758904 -1.7638139 3.0609539 10.09864 -2.7855155 5.5437536 5.35438 3.8543007 -2.2009652 -1.8073627 -7.3001385 -5.970405 -4.090092 -0.81972855 -2.7940316 3.8726995 7.812827 -5.8824253 4.640441 -1.2331462 -0.43272752 0.4872688 2.9205732 -0.06340483 6.0578246 -9.443864 0.41296202 -2.8437405 2.0572574 -7.724497 6.0489364 4.7075186 7.4010525 -0.41449434 -3.534852 2.3569689 2.9544075 -2.0232134 -1.229615 4.6353245 -1.7058431 8.274544 -3.2287107 -4.032745 -3.1067739 2.3226984 1.0141037 -1.7043583 0.43761274 4.8441877 -3.4348562 -2.4699512 -0.99848276 1.5693951 -1.6157708 -6.14209 -3.2419443 0.16916597 -0.8664252 3.2676437 -3.8469808 2.5178313 5.6664314 -5.638254 -3.1485324 -8.496054 -3.5833127 5.788061 -2.6203065 4.897797 3.5371995 2.985452 8.524111 4.2824125 -0.74636215 -9.706036 -0.12634431 7.588254 -10.062162 13.1378565 6.890398 -0.17836477 6.2105594 10.545345 0.5991815 -12.191246 7.8429604 10.752825 2.3102202 1.2516953 -3.946836 10.389738 8.633623 -1.806397 0.68355566 -1.7241315 7.8304935 12.49691 -11.024101 -3.6968389 8.962334 -11.558983 3.4146864 10.601845 -3.6824694 -16.37111 1.3010676 -3.4151971 0.8419803 7.783615 4.720271 6.86558 -10.712476 -5.496594 0.20316572 -8.761509 -3.9689178 5.121618 -7.8619165 14.542419 7.6854987 -5.836259 -0.23924318 0.9220964 0.66443425 8.532026 -0.23475766 3.011578 -5.0424843 9.367122 2.5543275 -2.2167056 -2.8111422 5.7829914 -1.467893 -4.472497 -2.1317644 7.4699035 1.8498182 -7.4208326 3.630579 -1.3236139 -0.5917923 11.656147 3.982272 0.56801 -3.8971226 -4.133188 -0.98371357 2.8070998 -1.3342034 -0.75903475 -1.2185315 -1.5270711 -9.5354595 5.8755803 6.550259 1.1039758 2.2228496 1.7488153 -2.2519903 8.429637 7.297778 -0.7837919 8.939603 4.963435 1.9092296 6.333242 3.3137608 -3.2897477 8.2322445 3.6048791 -0.67830664 0.78550875 -9.129772 -7.507149 0.6785 -11.111707 -0.30767462 4.235628 -3.4724224 -0.064760506 -2.8151312 1.5775969 10.463466 -1.7045696 -3.2575583 -1.1142743 2.3316257 1.546216 -1.5229466 0.97662365 -0.8830564 2.5329664 -4.5101676 -3.273015 -1.0255934 -0.7847466 -3.560704 3.4724846 -0.5557504 -4.2541113 1.5559883 4.1385317 4.205112 7.1694045 0.50811744 -2.698389 2.832229 4.1230063 -8.44823 -0.8122792 -7.0447917 -2.3219206 -4.154897 -6.891957 1.9839443 -2.154626 -0.7474565 1.1733983 0.26611018 1.9011556 2.1832721 -1.963273 1.7235525 6.5318737 4.4464936 11.494309 -4.2607408 2.4227407 -0.37773657 -0.05327949 -1.899864 -4.071076 -5.878293 -5.4551187 4.5259905 4.912692 -6.3339252 4.753589 -0.8656623 3.711762 -2.0203707 5.1431975 -0.7229636 5.22475 -4.560067 2.5104141 -6.025853 1.3585781 4.32358 1.9931318 3.5489779	Benfotiamine is a thioester that is a synthetic analogue of thiamine obtained by acylative cleavage of the thiazole ring and O-phospohorylation. It has a role as an immunological adjuvant, a nutraceutical, an antioxidant, a provitamin B1 and a protective agent. It is an aminopyrimidine, a member of formamides, an organic phosphate and a thioester. It derives from a thiamine(1+).
86583502	1.2307056 6.2567663 -4.3306613 -3.683011 -5.046048 -4.0356154 -4.674748 1.1049958 2.0402143 2.1730847 2.996852 -6.487169 1.6247137 7.378277 0.4381853 -2.7359219 6.451836 1.2896793 -9.641232 3.9569318 0.88420933 -4.1441135 -2.6498501 -3.3754277 -3.283023 -1.301038 -0.6306693 7.1043544 -3.910191 -4.741589 0.00016760826 -0.62971264 1.3812311 5.746706 4.341789 1.5080072 -2.8177938 2.6810155 -0.7201696 -0.17421669 -1.0673997 2.6539333 0.8035917 -6.9478655 -0.8475685 -3.148099 1.2697093 -1.6874179 -0.4805172 1.5530105 5.352436 -3.5960143 1.5620768 4.2627444 -0.25238925 1.8308713 -1.6677727 -4.035459 -2.9773295 -1.6576787 -0.43788695 -2.2663362 -4.4864025 5.047486 -2.9426985 0.52768815 2.1765225 6.1105175 -2.6857314 3.9306974 1.3004551 2.7418084 -5.971255 -2.7935956 -1.3239925 -4.2704306 -5.477376 8.162581 7.400196 10.655538 -1.917514 -4.0353527 -0.3306361 5.644322 1.6185473 -1.2858442 2.3772988 -0.025740057 9.349043 -6.1103783 -3.9166155 0.42117685 -0.30679834 0.71154267 -3.695157 4.984767 2.2283704 -0.18881027 -1.5497543 0.98360455 3.8814547 -8.470264 -7.798197 -1.8014138 5.7477717 -1.2007284 3.507685 -4.735337 -2.9743686 3.473969 -0.15256491 -0.14146882 -4.7817297 -2.021484 8.791376 -2.044648 2.071864 -2.1484752 3.2747347 4.9683075 2.4689035 -1.7495294 -5.9303846 0.21045329 4.110898 -8.949914 8.497224 2.191404 1.1070759 5.5450687 6.22169 -2.3331838 -7.556589 3.0696166 12.29535 3.924311 2.9927647 2.2902298 8.34374 8.835915 -3.7914762 -1.4734732 -4.9090533 1.3222914 7.27504 -5.9433565 -5.089245 6.497437 -4.9413996 1.3933177 4.2117953 0.6310775 -12.971346 0.5165909 -1.7637795 0.46234515 8.396688 5.339714 1.9047924 -6.9679728 -5.334928 1.3772945 -4.92082 -1.9502356 2.5738316 -5.450636 12.67103 5.4344063 -4.0731254 -2.2642257 -1.1031734 2.3195555 5.802512 -1.438484 -1.0847819 -2.842256 3.7425156 5.811331 -0.7648599 2.5732248 0.33156902 -2.036076 -5.921862 -5.146489 1.4083406 -5.3213944 -5.297085 7.3863354 0.974738 0.70577496 5.9978156 5.1919546 1.4934587 -0.95926607 -3.544905 0.04879892 5.049495 -2.7585983 1.252443 1.1925006 -1.0197256 -6.885627 1.1398546 5.7782474 -0.081478186 1.1139057 2.134923 -1.9989176 3.4953668 4.109707 2.3481517 5.9075994 2.5346959 -0.34829536 4.1617947 1.126844 -0.57054156 2.6866963 1.3642523 1.8757572 3.5337803 -7.7518754 -1.3451346 0.9198703 -9.283113 -3.0005944 4.2063417 -5.3531547 -0.23165779 -3.6437483 3.4802332 5.1750665 1.5891525 -4.3904243 0.6580889 1.4233677 2.3675454 -0.36759198 1.2144322 -2.618007 1.2135252 -5.1781445 -6.0648694 0.52831894 -0.8142807 -5.850933 3.382861 1.6001515 0.3076844 -1.8125641 4.4375334 2.5360892 -0.6399252 1.2930181 -0.017178074 3.444494 3.3494895 -6.744872 2.1531134 -3.9309227 -1.2382371 -6.454795 -5.447122 0.17739765 -2.8175948 0.491861 0.58783287 3.276162 0.64390904 1.1736982 -0.36098608 0.040947072 1.5572243 8.290367 4.859955 -1.4864359 2.548976 1.1539758 -1.4710387 -3.6922905 -7.501193 -4.735509 -6.097223 1.8740973 5.1962543 -5.97634 -0.38282555 1.7633955 5.6122847 -0.46614468 2.0174131 -1.1534923 9.229131 -1.2757634 2.5747347 -8.477133 4.2965255 0.30905467 1.9510802 7.5538807	7-demethylmitomycin A(1-) is an organic anion obtained by removal of the acidic proton from position 8 of 7-demethylmitomycin A. It is a conjugate base of a 7-demethylmitomycin A. It is a conjugate acid of a 7-demethylmitomycin A(2-).
9719	-3.7975814 5.084922 -3.8618534 -3.6070561 3.8562849 -5.538865 -10.655546 0.46728152 -5.1867385 0.70802134 7.5524783 -3.3605332 0.56416744 4.8162394 0.103121854 1.049003 5.236773 -1.5754709 -11.677134 5.990278 -10.247296 -2.0876858 3.6568804 -7.1251125 -0.27834156 -1.0882648 0.833406 5.8283405 0.7088014 -4.255589 -3.63944 -0.66010773 6.2256875 7.100549 -2.8282487 7.0436277 7.7446656 2.0013058 0.3525757 0.20020899 -5.407572 -0.40804344 1.8423702 -5.60931 -4.3760734 -4.3040147 9.072106 -7.1924534 -2.022325 2.8500533 7.1579185 5.3620906 7.515357 1.3606629 -0.32129267 3.0969548 -1.408674 -4.198428 -6.567031 -1.4837219 4.0435085 2.632133 1.2719715 0.49896556 -1.7483013 3.9702106 3.4156702 2.3354814 -0.33552387 2.8772876 0.35099906 6.571469 -0.96805 0.80778515 -4.895903 -1.1815469 -0.8644426 2.4452007 10.264039 5.1653743 4.507354 -4.2614756 -1.5071087 -0.7170401 1.335084 -3.586432 0.07012577 1.3764791 9.682712 0.1617255 -5.3934083 -9.847581 0.12313014 4.4812355 1.8359644 3.3005128 1.6701642 -0.09556465 -9.232032 3.172739 1.4079653 -2.441878 -3.4713151 -2.6405358 -0.042532623 2.268589 -1.1826736 -0.9553506 1.3953298 5.170633 -6.763593 -5.7075596 -2.1432726 -3.6891046 0.7882 -4.882516 0.39998475 3.627601 -1.8027864 4.364692 3.754139 -8.398956 -4.9873276 -3.453929 5.879518 -4.934522 7.5407357 7.068762 0.17951702 3.3784912 5.9935937 -2.8127382 -11.468122 7.0177765 7.125593 5.088895 -3.3705914 -6.285912 2.1814184 3.5445604 0.6784761 -0.24710536 3.4997787 4.388588 9.876451 -12.581243 -5.2593427 5.618252 -7.9655156 1.2297344 6.8676624 -7.484507 -6.225382 4.3180804 -0.43522608 -3.6752234 5.738208 0.60876703 -1.6604354 -5.8241425 0.4498712 -2.6842663 -6.6188188 -1.5296437 1.6100004 -5.4619355 13.598214 2.978335 -5.2090707 -4.829815 -3.7181277 -1.9425892 9.472328 -2.1649904 8.7802925 -8.044766 7.2664876 -1.4106964 -6.8106375 1.9268794 11.466773 1.2665023 -3.3810203 -0.84143794 7.5431843 2.2851832 -10.007463 3.2396708 -0.47116238 1.7893467 13.780253 -0.518038 -0.3191744 -6.4318743 -4.16845 -3.0599065 3.856038 -2.5563443 -2.3579805 0.10227059 3.1799922 -9.040317 2.8372412 1.616684 -1.0587151 2.8618755 -2.4487662 -2.74726 6.7763844 2.4976835 -4.868939 9.382079 2.6374238 4.4204745 8.5615835 3.039304 -6.2439923 3.3251364 -5.6417327 -1.2776288 6.9841647 -8.997532 -9.95021 -5.63896 -5.156537 0.9011761 5.806772 -5.2272463 3.6945515 -2.2760193 3.4762428 13.636333 2.788798 -3.5351124 -2.7638853 3.3874428 -2.1065211 3.2445815 1.14926 0.5997374 1.5748155 -3.8771186 -2.0917077 5.3416624 -2.3031578 -1.4263117 8.069102 2.0124261 -8.101521 2.1740048 2.8293965 9.832933 8.751261 -2.172221 -10.546175 -0.6845063 5.637576 -3.2910707 2.5349352 -6.4453545 -1.8459846 0.8919472 -3.8466794 4.397821 -8.694716 -3.3191664 -0.42187017 2.1250136 2.1845732 2.9418602 4.1984677 -2.5645726 4.1445017 7.7692895 14.547871 -8.478642 2.4441314 6.8488903 -0.63994634 0.012786524 -12.328087 -5.8123856 -6.8090715 8.246352 3.5408065 0.31049448 1.6009568 -5.885994 2.3213217 -1.01752 4.9840136 3.2059867 6.3652463 -4.920587 4.6202054 -5.0882907 1.4053195 7.4690804 1.5299579 3.423826	Halocarban is a phenylurea that is urea substituted by 4-chlorophenyl and 4-chloro-3-trifluoromethylphenyl groups at positions 1 and 3 respectively. It is often used in deodarants and soaps on account of its anbacterial properties. It has a role as an antibacterial agent. It is a member of phenylureas and a member of monochlorobenzenes. It contains a trifluoromethyl group.
91825683	-0.81038904 13.854454 -0.5812682 1.7904791 1.4631805 -19.964916 1.718515 6.484683 12.159492 4.8188934 3.9216526 -7.440437 -5.2078986 12.548507 2.7590842 -2.2711952 7.359535 -4.3153696 -24.433043 13.174125 -9.733628 -14.824795 -13.282212 -4.8867626 -10.477343 0.24020037 1.0849007 9.870628 -0.7325539 -8.43615 0.2734071 -0.9823563 4.7930875 9.0941725 16.259592 2.1166177 1.6174859 8.134528 0.21055423 -2.9946852 -7.8360476 6.784707 -1.1145108 -4.367185 -8.879032 -1.5863371 3.3503323 2.5093818 -0.6498949 10.928732 14.160144 -3.48308 8.456484 5.783621 13.41091 -2.7291977 -4.3240275 2.0356033 -7.018426 -3.7871923 4.2694025 -5.102832 4.444488 8.798897 -6.8994255 3.1585033 4.3241024 5.0235667 4.513869 -4.2745485 3.2969334 5.6970654 -13.976965 5.0869946 0.16905388 -2.929139 -17.472918 12.587937 3.5499675 5.4020367 -7.44697 -9.55725 -1.0973324 3.5957534 0.6637951 -3.478204 10.987145 3.28857 10.590736 -6.7554593 -2.5824256 -1.6630607 3.046206 4.730004 -6.1918535 -1.1276332 11.510662 -1.3589925 2.138921 -2.7407033 8.183025 1.9648594 -15.662788 -1.9638281 7.067746 0.13988546 1.184181 -1.3892086 2.6919634 10.882963 -10.571355 -1.3807336 -1.6859901 -0.7941785 14.529704 -5.8710356 -2.18668 0.11362928 11.730376 8.022544 9.850098 0.47016937 -18.18857 -4.300646 8.825546 -16.512985 19.654089 10.064232 -6.2544637 13.555657 4.3549557 5.0520606 -16.712355 15.042626 25.12425 2.331986 9.450561 -0.7611538 17.511097 16.401865 -1.2288395 -2.9133492 2.8234372 8.02071 23.732601 -8.851109 -5.13069 19.54087 -14.662366 1.3735515 11.821935 2.4773464 -20.372889 2.830849 -0.11128345 4.410017 18.630589 11.936106 15.841396 -8.5231085 -12.9006405 1.5912775 -16.948795 -2.7862933 4.595591 -7.697832 28.509346 7.706176 -12.918851 -3.380902 7.1411552 9.082225 10.976939 -4.3369365 -0.879912 -3.7809203 16.57082 8.839391 2.8681743 4.517476 -6.061163 0.47766834 -8.675056 -1.3180072 6.386356 -4.5403204 -0.40253073 -5.449851 3.1122036 -4.84335 10.935284 6.5566382 5.3370323 0.8211909 -3.0672889 7.850973 5.623165 -2.7429252 -3.1167467 1.0129731 -4.4647546 -8.206003 7.9142194 13.42388 6.488179 3.6346288 0.90660304 -3.9029226 5.7613235 9.428618 4.934055 0.97256446 -4.5794625 0.9472026 -2.0179029 7.283368 -2.3125606 3.4353225 7.1667747 -3.9462266 -3.2861757 -8.482651 -4.792552 6.2070513 -7.024335 -9.902971 -8.084063 0.13542809 2.543323 -0.6373322 1.2908835 6.0983562 1.9129303 1.9335847 -4.7153993 -1.4816673 10.640262 -1.5324864 -8.534878 -6.63951 0.772278 -5.131625 -5.2332487 -3.733808 8.401719 -1.9911351 1.8822953 -6.0486727 -2.5604897 -3.13855 7.663072 6.3845396 -0.7292098 5.2243924 2.988977 10.038829 0.56373006 -15.592968 -5.610218 2.6514292 -5.308162 -3.8681374 -2.6840649 -1.4946259 -0.5031138 -4.108209 5.48359 2.3319328 6.0337896 -2.0573833 1.4651488 2.4842343 3.5349889 -1.8247869 14.624996 9.978237 -0.053471968 -7.4311614 3.6924353 4.6745543 -1.465797 -7.108939 -4.1013355 2.3566177 8.252772 -11.745095 -4.9735065 -6.1384525 9.71353 1.0983775 3.2363997 -8.426771 17.515495 -4.6751533 2.6550238 -12.86782 -3.9226558 -2.3021665 5.6516433 6.695248	UDP-N-acetylgalactosamine-5,6-ene is a UDP-amino sugar having N-acetylgalactosamine-5,6-ene as the amino sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of an UDP-N-acetylgalactosamine-5,6-ene(2-).
11137923	0.8698709 4.2519045 -0.6082745 -2.5809762 -1.1238261 -5.571348 -4.37609 1.946237 -3.5673974 3.0262287 7.215268 -4.0562305 2.9221704 4.1600184 2.6245422 -2.4007206 2.5514302 0.6455312 -6.8424993 2.6742024 -1.8129792 -2.598824 -0.84428036 -4.2897744 -2.1857693 -1.9530311 2.0294356 7.02172 -1.9780747 -3.633254 -0.42156592 -1.1915324 0.5564447 1.8940333 3.651848 3.6812367 2.103746 1.5034031 1.8132974 0.42002657 -0.23832536 2.3383229 0.79385686 -3.136267 -0.18738443 -0.058863044 3.7837799 -1.793402 -0.55060947 0.4764191 5.2072725 0.9324125 1.0325186 1.6789036 -0.6337214 -0.81920993 -3.4062684 -1.9919684 -0.58931625 -0.4580094 -0.4378416 1.0971068 -1.6065087 1.5706184 -1.5085812 2.9906 1.0224631 -1.0006794 1.6987083 -2.090181 2.5685818 1.1793478 -2.723226 1.1168308 -2.013196 -1.2874228 -5.7612214 4.4050374 3.7084541 4.955036 -0.1183593 -2.1769152 0.15518804 1.4325777 -0.21410426 -1.6723369 -2.0002398 -1.9597818 4.4791436 -1.8650924 -0.6923224 -2.4363482 1.3982527 1.3072733 -0.47235537 -0.72037584 1.9121239 -1.0354334 -3.4754155 -0.5333159 0.7477152 -2.4622083 -3.1428986 -1.374112 -0.44001162 2.114202 -0.84890956 -3.9567382 2.1686985 1.4518197 -1.9709806 -2.486694 -4.529267 -2.625894 2.48721 -1.3293871 1.1017836 3.7908251 1.104616 3.9037223 1.8528858 -1.2708466 1.078788 -1.2262827 4.7528315 -6.806768 4.363441 4.4737234 -0.8417049 1.7536414 2.7925735 0.017423466 -5.1327815 1.3954247 2.9742374 1.531785 -1.308268 -3.0609326 3.1765404 4.2303033 -0.6955608 0.48404416 -0.24474053 2.127547 5.735181 -6.643169 -1.7160623 1.9753151 -2.9084737 -0.690588 2.76395 -2.1567693 -6.3977976 0.9980128 1.38707 -0.56951034 0.20754367 0.38287735 3.7058752 -3.4798 -3.388202 2.2376246 0.18119748 -2.6387355 4.482747 -0.59325063 4.375517 5.3267164 -3.5476134 -1.2270328 0.63343364 3.9031026 2.180261 1.5013028 -0.21216744 -0.8619038 4.0860896 0.3781818 -3.2079327 -0.63064015 3.7454436 -0.51402617 -5.3771524 -1.3716466 0.43388498 -0.016399086 -5.4830623 0.5570562 -1.8967257 -0.56703556 4.6308923 1.0959004 2.3559215 -0.9909789 0.11154015 0.41267136 4.99431 0.2824348 1.1231538 1.0535294 0.07927504 -3.3354652 0.63442737 1.4536062 0.63004476 0.28219375 0.71827865 -1.0913451 4.7392907 0.88622874 -1.4236475 3.2652607 2.9375486 -1.1792545 3.3197668 -0.02661927 -0.36367333 -0.6893481 0.8658756 -1.2004057 0.83661747 -0.671542 -5.922982 -0.8793638 -3.1291041 2.1357455 2.1115305 -0.34529555 0.34200823 0.25728297 2.155044 5.7189527 1.2695366 -2.2356977 -1.2110456 -0.48827478 -1.6824144 -1.893996 -2.0782907 -2.526176 -1.0567384 -1.0360638 -0.07624546 -0.9454864 -1.0582962 0.30816668 0.22685172 1.5111632 -2.9428704 2.4897783 0.7000119 3.2767732 1.8975908 -0.38690603 -2.0600512 -1.206172 2.6940534 -1.3287827 -0.55025303 -3.1982248 0.37939593 -3.4027424 -3.3477736 -0.72666425 -4.7053027 1.6152859 1.035261 0.9019699 1.9566836 1.2695498 -0.0012521446 -2.5511978 0.57040197 4.7904205 2.8822513 -1.0088375 1.6181413 3.6957636 1.5628986 -0.3556568 -6.828491 -1.6366727 -3.746884 3.7528415 2.0843246 -0.8586601 3.1993623 -0.7852815 3.3298984 2.5307636 1.8665451 1.4890443 3.2157905 -0.7375792 0.882797 -2.0964222 -0.11287196 0.8339538 1.6311847 2.6642733	4-acetoxy cinnamaldehyde is a member of the class of cinnamaldehydes that is trans-cinnamaldehyde substituted by an acetoxy group at position 4. It is a member of cinnamaldehydes and a member of phenyl acetates.
91972188	14.10536 59.682682 25.302614 -37.495388 1.3484821 -91.97401 -8.188668 31.487799 14.683666 26.822634 31.86594 -48.36636 -29.150503 5.7988563 2.1572402 -25.810999 10.106318 0.9923851 -114.36757 43.102795 -57.347595 -73.76167 -41.284233 -67.538376 -44.447594 38.660126 14.302076 58.1576 -23.567904 -44.968624 10.95487 -38.88229 -4.8850684 53.320965 84.922745 24.556797 -29.905378 92.97851 -11.934917 30.457094 -56.737175 -14.775107 -4.895408 -15.631186 -56.304474 -1.967847 -10.093198 32.27703 -18.444738 84.301834 67.36884 2.3545122 55.32402 28.56781 66.26127 -23.96564 3.402427 26.593987 -22.00862 -21.700432 15.252277 -71.3653 13.949316 81.032745 7.875927 2.028846 24.455555 4.095629 21.439106 -28.930096 -2.865097 14.123048 -60.821815 36.50622 -11.097711 -10.984922 -62.479767 60.373653 5.9518404 23.038063 -63.094402 -39.77136 -12.918878 29.951435 28.900597 -18.852272 51.4634 31.84114 81.96233 -28.222767 6.810058 19.218742 14.54396 4.6093607 -11.395108 -2.7468493 44.255222 -0.9395563 20.869333 13.615514 60.466537 16.820581 -65.654236 -15.876816 -12.559054 24.66737 -2.0986598 4.95673 18.655712 60.42547 -49.793453 26.998783 -22.122265 -4.936525 64.42644 -22.7078 -25.721998 25.029472 64.921165 51.94874 75.87489 22.846842 -83.86832 -16.496883 38.635197 -116.732414 83.653625 82.22348 -30.318867 51.32687 49.785366 -9.120607 -66.63538 72.77903 102.14676 0.4636997 38.458103 1.0128384 109.138596 39.28697 -45.778316 -1.8298641 5.052835 40.3344 115.51845 -93.03369 -31.69632 99.05842 -62.30352 13.0515785 38.63583 22.218637 -66.60457 12.277594 -13.977972 39.204834 91.17928 83.40843 115.16895 -17.80673 -94.711296 11.330048 -57.388428 -33.307594 43.707867 -16.219439 116.97106 50.72883 -65.33989 30.600962 44.817898 74.2457 23.254904 -9.002506 -23.394732 -0.31946445 106.787445 69.32516 -46.69608 -60.91767 -25.855482 9.528464 -57.159424 9.922963 33.221237 7.354247 -0.818184 -13.37742 43.84307 37.349113 35.332138 81.220505 1.1215844 18.776524 -6.269858 24.975964 25.183334 29.833342 17.633156 9.486253 -36.263115 -9.715603 41.12524 66.19315 34.98929 -26.144703 4.1995187 1.8989792 10.455425 42.65568 -3.0337853 -16.768023 -8.639215 -40.619503 -17.391302 19.118267 -36.022 -7.6677 60.621227 -25.292976 -21.013819 16.936201 -25.41187 57.820717 -95.140976 -29.515226 -46.934105 18.793821 -20.361595 42.963272 3.7739182 27.584726 -13.44184 -21.482002 11.156467 0.36595157 88.27044 -3.5921082 -61.858406 -23.37951 -2.9606087 -13.4693165 10.493975 -22.82468 58.52179 12.121672 6.87665 -26.895617 -23.844799 17.65601 43.48872 8.691957 -22.424942 24.527496 22.526403 17.351671 27.21392 -78.3136 -39.01735 -0.5125312 -12.294306 -40.58946 15.447622 -22.749147 39.790215 -15.82929 18.55456 -10.988811 63.33601 -27.258883 -10.984065 -4.147029 10.565408 4.851126 66.15563 86.76195 -18.865992 -52.93012 44.073128 5.832106 -11.822185 -17.57161 -13.685255 -3.5332832 67.34388 -15.338329 -13.026641 -22.46634 54.447712 18.646181 57.49967 -13.7210865 87.633484 -18.73359 22.961298 -88.62932 1.328543 -13.6123 46.631443 43.065228	Glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A. It is a conjugate base of a glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A.
5128	0.084447384 2.0425274 -0.97004133 -3.3271677 -0.07357404 -2.2550316 -2.2882078 2.0606434 -2.0747137 0.71003675 2.42868 -2.3401372 0.37924755 3.9753287 1.755677 -1.9770896 1.2683401 -0.17834875 -4.2236624 2.6586742 -1.735023 -1.5798349 -1.1625564 -1.8238058 1.1924744 -0.32399085 -0.5144565 2.0978532 0.1264752 -1.8590655 0.27387816 -0.34340948 1.0262877 0.44988835 -0.37961945 2.3910885 1.3325435 0.8385102 -0.3678937 0.17727788 -1.3083183 0.47766644 1.0643758 -2.1913996 0.04008019 0.110006414 3.7131383 -1.7541322 -0.81316507 1.8179072 3.2729661 0.26845473 0.690255 2.2066622 -1.4744595 -0.08614876 -0.16835931 -2.3151155 -2.2254171 0.3734644 0.22143254 -0.022688895 -0.18197544 -0.3712733 -1.3264296 2.1459208 -0.7531515 0.26608533 -1.3923318 1.6987892 0.4416707 0.5056449 -1.7239206 -1.0673914 -1.4719447 -1.0621136 -0.9832084 1.0998088 3.043722 2.56576 0.15952274 -0.37190288 0.63522357 -0.49491712 -0.5082248 -0.8379182 1.6177288 -0.97910297 2.4105887 -0.100802094 -1.0640757 -1.7921067 -0.45085207 0.8390172 0.24381928 1.8617196 0.07765676 1.2977372 -2.8606563 0.7739403 -0.38580582 -2.5392175 -2.3135674 -1.1123254 0.91977817 -0.06407346 0.18816204 -1.8200676 1.1661583 -0.25272226 -0.7173264 -1.4594944 -1.7021089 -0.627851 2.2737417 -1.6730827 2.7400918 1.051893 -0.25627708 1.809155 0.6059768 -0.3976824 -2.0149245 -0.46111494 2.674611 -2.661773 0.97869563 0.92973185 0.10985971 -0.09130596 2.999627 0.6233235 -4.0055866 1.3282999 2.6687617 2.1580896 -0.5958488 -2.3709307 1.24958 2.338441 -1.0440385 -0.19666143 -1.5564693 0.9623507 4.9074106 -4.043477 0.037958384 1.24912 -2.1225066 0.69159883 2.997674 -2.4328647 -5.5107656 0.9949131 -0.8854887 -0.3738284 1.9390651 -0.06222737 -1.3960923 -2.8796356 0.12759656 -0.3307538 -2.4117785 -1.1190951 2.3966336 -1.5091388 4.0850077 2.146861 -0.52938145 -0.9798367 -0.064041466 -0.39493912 3.3233724 -1.0357221 1.1463778 -1.8667346 2.8206136 0.36543095 -3.018886 -0.11561406 3.7599165 0.36935228 -1.7018996 -0.14119916 1.1040844 0.05362676 -3.0351522 2.6050246 -1.1751363 0.12055317 2.1886714 -0.8430603 -0.73599 -1.4548577 -3.0875602 -2.014712 -0.06421611 -0.9182888 -0.30015114 -0.14734778 -0.054357342 -4.962149 0.84857345 1.0311217 -0.44135994 -0.30683064 -0.15494174 -0.77272576 2.2347784 1.5262206 -0.57575035 3.6413524 0.8076683 2.8331442 1.7257301 -0.40158823 -1.9059868 2.2850647 -0.20517501 -1.264807 1.46374 -2.1467814 -3.1056733 -0.20474035 -3.1408677 -0.32267353 3.7353463 -0.760837 0.92780215 -1.9597596 1.5078014 4.610706 0.5173033 -1.0806589 -0.7785662 -0.6887079 -2.0659685 0.36102182 0.056470662 0.00517568 0.40651 -1.9711963 -1.7806613 -0.35585514 0.47784632 -1.0509588 1.4529178 0.05419537 -2.6591926 1.5781212 -0.62638134 3.6711102 2.4246678 -0.833957 -2.475416 -0.46578175 1.304081 -2.126727 2.0485716 -2.409561 -1.3826537 -0.80647326 -0.7172942 0.9236176 -2.3121872 -0.269211 -0.0068377256 0.63240516 0.027367847 1.8080063 1.9241698 -0.5505418 0.6636736 2.6870227 3.6046977 -2.8764915 1.3508292 2.2337914 0.023278967 -0.040778905 -3.0161772 -2.7537308 -3.37846 2.8296275 1.6515354 -1.1266955 2.3445346 0.66952956 1.9905262 -0.07608184 1.0275805 0.024345525 2.3624072 -2.1916893 0.33042985 -2.1871026 0.3117531 1.0716661 0.7365602 1.7598403	1-iodo-2-methylbenzene is an iodoarene that is 2-methylbenzene substituted by an iodo group at position 1. It is a member of toluenes and an iodoarene.
5459942	-0.21309853 9.412717 0.10532537 -1.6581216 -2.438873 -9.425226 -2.6277244 3.3290083 -1.2161839 2.2407975 6.2595725 -5.751918 -1.9654766 4.4805784 0.5106768 -0.25469556 0.64045215 -0.3749177 -12.381098 4.9394875 -6.826698 -6.1320505 -4.0097246 -3.413881 -5.6641088 2.6561682 1.4518383 4.5932026 -2.5010593 -5.5503497 0.576871 -2.3478312 -1.0133808 4.398811 6.96361 4.7451744 0.0141605735 4.026347 -3.4056504 0.9796572 -3.8389847 -0.5258349 -2.791316 -2.794284 -5.050521 2.1659722 1.9195724 1.6683847 -2.2635555 3.812409 6.158744 1.3675392 2.9792957 2.1018858 4.909189 0.06726402 0.8440743 2.647732 -3.3661294 -3.7849257 0.8696542 -6.004112 5.694573 6.746239 -1.6885945 0.6104799 3.372179 -0.05294332 0.363648 -0.13708773 1.9748617 5.3300366 -5.1426167 2.1308236 -2.1285644 1.2327876 -5.0471597 2.8667767 1.0944072 4.1672344 -2.9267807 -3.5599806 0.4159732 1.615196 0.3404092 -4.337276 4.747831 2.6161437 6.734628 -0.71894145 -1.3489666 -3.4039617 1.2574297 -0.109622 0.26715076 3.9177415 2.7426615 -0.1395435 -0.5680655 0.9017376 5.316194 1.9452165 -5.02489 -4.388577 -0.06504974 -3.8110032 -2.5574763 4.2569146 1.5627317 1.2406304 -3.7604125 -4.5296617 -3.8151062 -0.45667976 3.6341794 -1.2873707 -3.977203 1.7600069 3.349906 3.7339659 3.8600898 3.0022848 -8.337854 0.8280184 2.3295784 -4.0565414 6.2043424 7.7341413 -3.4440386 2.57199 3.666444 3.3324916 -4.850774 3.0408432 7.606223 -2.957867 1.3574749 -1.379964 8.535872 1.4856141 -1.3565346 -0.93468666 -0.13499278 4.483513 7.71971 -7.2876363 -0.79988384 5.3115263 -3.3851054 0.6433048 3.4316776 0.09203715 -8.877721 1.2305433 1.2727426 2.7517061 5.1992736 5.7988048 6.672174 -2.5767868 -4.322243 1.78544 -3.385248 -2.9271228 3.075218 -0.18916586 8.278339 -0.47958282 -1.9458776 1.3579904 1.0922539 7.5649896 2.6906931 -3.454 -3.5068135 0.4993694 9.247894 5.1591587 -0.9207981 -5.567877 -2.7364924 -0.9146037 -5.83028 1.2585393 3.5256903 0.6014163 1.5108705 -1.5524745 3.7465456 1.529918 3.0284 5.862235 2.5296144 -2.5823045 1.0558287 3.3811755 2.8423955 0.91103727 -2.0859213 -1.782467 -2.3808184 0.90659714 4.5117273 2.098609 5.1472726 1.522823 -1.757475 0.282826 4.012065 1.7414156 4.517364 -0.83323944 -0.43336785 0.8391602 -1.8071282 2.1126637 -0.93131155 2.2261465 5.97196 -2.3627176 -3.4081697 0.026200034 0.3333792 3.2412567 -4.1440544 -1.6046448 -3.5799284 1.9724034 -3.77205 3.8106582 -0.037962794 2.9879317 -1.4098041 1.1326776 2.3788986 -5.002661 2.7180936 -1.3863871 -4.372077 -3.7239397 -0.75257254 -0.4186404 1.7037643 -2.7482631 7.4246273 1.8145772 -4.2606826 -1.7859339 -0.13605599 2.7097385 3.5099962 1.8298141 1.1968255 4.6199584 0.44179788 -0.9414841 1.4354776 -3.662466 -1.7899898 3.1831324 1.9583406 -2.5101662 -0.41663495 -1.72053 1.4466828 0.38447666 4.345197 -0.5437952 3.9937048 -4.007892 1.8233333 -0.3453238 -3.057157 -3.573232 6.928256 7.9499917 -1.2740324 -4.953724 1.9771404 1.2752032 0.5743843 -0.4261342 -1.5606056 2.5185854 7.418914 -2.3411376 -1.6714817 0.31477886 4.870245 2.234523 2.2966003 -2.391561 5.924844 -6.6699905 -1.1762582 -3.706071 -4.872097 1.9286244 3.967852 2.615879	D-allose 6-phosphate is an allose phosphate consisting of D-allose having a monophosphate group at the 6-position. It has a role as an Escherichia coli metabolite. It derives from a D-allose. It is a conjugate acid of a D-allose 6-phosphate(2-).
5459996	1.4619571 1.6301987 1.4423674 -2.6596582 -2.5957532 -3.395862 -0.43003815 1.9099474 -1.4319221 3.0151134 1.300076 -1.3055532 0.747133 -1.3653615 -1.2901297 -1.8413599 0.7408561 -0.666415 -1.2519088 1.2385918 -2.8977575 -4.1247153 -2.978517 -3.9618242 -1.4809998 0.9268132 2.0980816 3.1067023 -0.66643363 -2.6591306 -2.5689666 -3.3940687 0.068995394 1.1532149 1.529414 1.2115073 -0.49027768 3.4712176 0.36516994 4.9480047 -2.0958626 -0.73521817 1.6481266 0.77214354 -1.2355139 0.86269104 0.05445908 -0.88469994 -1.9279714 0.31409115 4.235985 -0.09237771 2.2401366 2.7354481 2.8089626 0.67038846 1.0235126 -0.566587 -0.12091595 0.37506682 0.71152943 -1.2385666 -1.0526747 1.1776501 -0.6734336 2.0898511 1.4782931 -0.614898 2.5573666 -0.5424256 2.6309292 2.6132412 -2.984386 -1.453088 -2.4369597 -1.7421209 -3.635031 -0.41982692 0.0452175 1.0798072 -2.4467041 -3.4056706 -1.1076024 0.579869 2.0307324 -1.1514194 -1.3971455 2.536982 -0.14431114 0.94972646 -0.7138223 2.2073636 0.03396143 2.4538534 -2.1123357 0.34940368 1.5251375 -2.0869122 -1.3874394 -0.5703876 2.5855184 -1.4639771 -2.5798955 -2.3319676 -2.7565076 -0.9686302 -1.8406318 -1.9302592 1.0355723 2.2580323 -0.2839298 -1.0418717 -2.668007 1.2270441 0.9673419 0.055784613 1.5994629 -0.5172349 1.3382891 1.2450056 2.4791932 -1.8742046 -0.9263538 -2.0974195 -0.26296407 -2.3142776 2.2515383 2.7213864 -0.12212665 0.22509156 1.9857056 -1.1972213 -3.49772 1.9038342 2.0967627 1.4218254 0.28577274 -0.6956481 5.5504303 -0.11015818 -0.45901605 -0.55450517 -0.8231801 3.5936744 3.4769871 -4.3201795 0.6875616 1.5673702 -0.14859354 1.1944346 -0.50295043 0.47348237 -2.6278992 -0.8447149 1.5206817 0.36400238 2.9608204 1.7536519 2.2094364 -0.2505707 -4.393155 2.0225687 0.38106942 -3.2757912 -0.39741957 -3.7533453 2.2040925 2.1681798 -2.4071 1.6766366 -0.83610785 1.039611 1.226809 0.60360473 0.8500293 -0.6907716 2.9516077 2.4549377 1.0657331 -2.6366036 3.8789773 -0.24813564 -2.1873055 0.10181281 1.4232488 -1.0282514 -4.482979 0.99296784 1.1358238 1.8465395 3.6432142 3.8837264 0.8591042 0.015339628 -3.7223701 0.44601363 2.954438 1.4790854 0.52472943 -1.0038658 -4.585529 -1.3005291 1.429833 2.9900277 -1.5196452 -1.8896768 2.321646 0.44738692 1.9429226 2.2896981 -0.54429334 0.06812528 -0.12766793 -1.5101057 2.7427874 -0.9680824 -3.0612018 -3.2494984 2.4558334 1.1569357 0.62383765 3.1467147 -2.7292483 2.5920079 -4.824762 0.44333312 0.22985922 1.690209 -2.7181878 0.21341589 0.08949594 1.2232946 -1.3018928 -1.9220152 1.7190315 0.025564224 2.51325 -1.6566851 -1.2234774 -0.32813886 2.6977553 0.39970312 -1.224319 -1.5762128 1.3644844 -2.1636584 -0.28316504 1.5183052 -1.4507413 -0.3616562 3.0540495 2.0183809 -1.4852443 0.68831414 -0.29679942 0.26048857 2.8675861 -1.9977287 0.7843918 -1.9455854 1.1903846 -3.1585903 0.7029924 -2.4113123 -1.5528454 1.4598626 0.20019124 0.18149042 1.6818869 -1.5753863 -2.4860115 1.5977991 3.7383246 4.0361776 1.0251683 -1.2214705 0.8736364 -0.45665506 -2.1739047 -1.0207443 -3.2154417 0.21958229 -1.2079858 -1.5907282 0.6738956 -1.2146511 0.882644 -1.1164376 0.85236657 -0.43774045 5.7284603 0.5323617 1.6819794 -0.7640736 -0.3297745 -2.654355 0.5262784 0.10791587 3.145096 2.1581738	Itaconate(2-) is a dicarboxylic acid dianion that results from the deprotonation of both of the carboxylic acid groups of itaconic acid. It has a role as a human metabolite, a fungal metabolite and a Saccharomyces cerevisiae metabolite. It derives from a succinate(2-). It is a conjugate base of an itaconic acid.
91820032	-0.934465 2.335506 -2.964543 -9.5990095 -0.9130125 -7.4036217 -4.512987 5.7719684 -5.8628187 4.346973 6.5667896 -13.879241 2.4017522 8.448511 3.7795737 -4.942841 1.9043945 -0.5980743 -12.937826 1.0420806 -8.3382845 -5.8473053 -2.3333158 -12.04802 -1.5364478 1.1348553 1.617023 15.612894 -6.440061 -5.4467254 -1.1176028 -3.4834921 0.63463247 5.310269 6.8738174 6.598223 -1.8379662 5.6795483 -3.3670425 2.896804 0.9830656 -4.919721 -0.32102272 -7.870798 -8.819477 -1.3234662 4.6571484 0.4213623 1.2394786 9.262122 7.0571456 -0.22833599 5.63648 7.452387 1.1478082 -3.3536437 -2.7351253 -4.6104965 -3.014159 -4.4584265 -2.8293142 -9.069257 3.0477853 10.841434 -0.89069647 3.30252 2.200607 0.5670965 0.8339901 1.8704245 1.2039331 2.8135185 -8.071572 2.2430055 -4.330557 -2.2438433 -5.892576 10.052572 7.048383 6.9854145 -4.126065 -0.25145403 -1.4875963 4.0980673 1.0472878 -2.6456883 4.1150246 -1.9429137 15.358935 -2.9825242 -1.0659072 -1.6834527 3.181262 -1.0907583 1.4828054 4.242602 -0.7363893 2.6331546 -4.595139 3.7737875 1.1056213 -0.72859854 -8.5663 -3.8562965 -1.0049834 3.516962 -1.99067 -1.1343365 2.605073 3.7871132 -5.758079 -2.8202546 -10.636384 -0.97548044 2.929813 -5.082691 1.4048314 2.8673646 4.7358837 13.758471 8.462192 3.717151 -4.7312903 2.3447254 5.0524387 -13.307033 8.351478 12.154906 -2.343987 2.7607243 13.00672 -3.5238438 -11.280509 2.735437 8.545687 0.5815467 -2.9950259 -0.83376163 13.398538 3.683559 -9.143848 -0.47016734 -1.6798608 8.353917 10.378349 -18.077665 -3.0938067 2.6778743 -11.2225685 2.0938382 4.079808 -5.2033076 -18.782228 7.8544283 -0.7570278 -1.2320555 6.015383 7.7311287 8.152282 -6.2622023 -7.476321 2.2307038 -3.7044346 -10.418181 5.813353 -2.1576333 9.294009 8.614564 -4.912609 -1.5697165 -0.53116894 8.549911 1.3790264 1.3310525 -2.0529492 -6.2687464 10.321417 6.379988 -13.471998 -11.272396 7.937422 -0.5903727 -7.3712544 -0.4558249 9.43405 2.4579856 -6.6767936 4.9261928 1.198417 8.650847 5.799924 9.042433 -1.9609344 -4.5999374 -4.04705 -1.1793779 4.1142955 2.3270764 1.1838498 0.99381506 -0.43522915 -5.806735 5.3936505 6.2058353 -0.7425539 -4.2585826 2.3742118 -2.8332634 6.94351 1.7549386 -3.4612732 3.5716612 -1.3160086 -5.4876323 1.7804729 -0.10957922 -3.1785865 2.6421697 5.2598643 -4.4066224 -0.8022155 -1.9045336 -7.5407805 0.6394437 -17.117317 1.961708 0.4878409 0.9978946 -2.9121244 2.6639063 3.870563 6.368392 -2.941894 -5.3535314 2.4791157 -0.59804726 3.7317307 -1.7214633 -0.43727216 -3.4495447 -2.6997738 -1.5017926 0.3531041 -2.7874553 2.7955081 2.131203 0.843675 -2.0378957 -5.7575874 4.947676 4.33159 3.466381 3.0155811 2.3445477 -2.9617033 -3.4576688 5.3434477 -6.594781 -1.8518602 -3.4641123 0.47448415 -6.727667 -6.5338335 3.0902288 -0.22913295 4.371212 1.7188952 0.70726824 4.80693 1.3282588 0.59633785 -6.4580235 1.1376414 8.583905 9.992454 1.6233631 3.8757546 5.732819 4.0988274 -3.7607074 -12.560306 -1.9213167 -7.2130675 4.5754914 9.81324 -2.4737206 0.7971927 -0.9210506 9.419589 4.4326997 7.6052117 5.6419764 8.720285 -4.1121125 -0.7014534 -10.486892 3.2324977 1.0460614 2.5665784 4.9677215	2-phytyl-1,4-dihydroxynaphthalene is a member of the class of naphthalenediols that is naphthalene-1,4-diol substituted at position 2 by a phytyl group. It is a member of naphthalenediols, an olefinic compound and a naphthohydroquinone. It derives from a naphthalene-1,4-diol.
25201425	-1.2807541 2.7714355 -0.5942793 -2.141233 0.2656206 -3.6225457 -2.2568116 3.961991 -0.25965682 0.8919443 2.4948087 -4.203168 1.8218832 3.6204233 1.1615561 -1.7055343 0.9006232 2.1697066 -6.2920966 2.079582 -3.2931612 -3.2011356 -1.939569 -5.6986036 -0.06139292 0.81112623 0.5454412 4.6354313 -2.4149046 -3.2089334 -0.5069166 -3.826088 2.3698184 2.9626212 1.922752 3.5187497 1.2773978 3.433316 -0.8449518 1.5812291 -0.98136014 -1.2660112 -0.0726728 -2.9819043 -2.7910876 -0.465926 2.8453035 0.5526072 -0.7887567 3.2392435 4.444835 -0.052160982 2.3183665 3.1033278 0.34006768 -2.5932157 -1.3630395 -2.846549 -1.647358 0.28205127 -2.03592 -0.91070634 0.3848578 2.207005 -0.4367628 1.3835156 -0.08860156 1.1340725 0.7386469 1.8917625 1.1825688 1.4807644 -2.2237895 0.41436982 -1.8188348 -1.6683441 -3.0434449 2.5996032 4.0220065 5.0006337 -0.48776242 -2.9329681 1.2003856 1.81915 -1.0056438 -2.3224335 0.98228765 0.6493311 4.400765 -0.692071 -0.54671025 -1.0855076 1.4505941 1.1474944 0.13851255 1.7867562 0.74073136 -0.4957871 -2.3483279 0.018143766 0.09490612 -0.8182009 -5.1042743 -2.2806835 1.4520707 0.20514068 0.48298192 -1.51952 1.1707249 1.7840829 -1.5823479 -2.9633546 -3.6586528 -0.08009557 4.3440843 -0.8395118 2.9471514 -0.052758224 1.2333443 4.382595 3.2821455 -0.44392893 -4.7379847 -1.7346208 3.3723521 -4.758497 5.2846966 3.4447136 1.0748345 2.8618388 4.978963 -0.87125033 -5.17462 2.4311647 4.9197745 1.4381299 0.0022432413 -1.2315888 5.382323 3.521303 -1.8744047 -1.2969166 0.3560394 3.6909811 5.523539 -5.0137076 -0.5588051 2.887737 -4.265469 1.3508129 2.8823025 -0.33105218 -9.694124 -0.0037830286 -0.56420994 -0.13263057 5.444555 1.1890745 2.1089776 -2.9461348 -2.5323312 1.1032121 -2.9240825 -3.2696738 3.8398602 -2.7104557 5.210016 3.7855458 -3.4259331 -1.0444288 -0.179894 1.4136099 3.0913012 -1.2562578 0.7693564 -1.2964935 4.304634 1.9002342 -3.5088427 -2.271624 3.8706033 -2.0366893 -3.2519073 -0.9114737 3.6248295 -1.9385213 -3.8349962 2.285169 0.9840597 1.2492254 4.2004457 3.4516494 -0.9142682 -0.494897 -3.8316455 0.11215961 2.0952504 0.0024908036 -0.006420791 -0.589293 -2.2053676 -4.7877007 3.099759 3.048842 -0.288095 -0.5338682 0.54673636 -0.35794777 3.6619787 1.9411752 -0.9496835 3.141735 1.8328665 -0.6820767 2.9165015 -0.15490556 -2.6739473 1.2665541 1.5504248 -2.1622758 1.1394752 -2.6931245 -4.476767 0.33985704 -7.0837865 -0.22910918 1.6934317 -0.7029016 -0.4712723 -1.1050248 0.6585187 3.7340646 -1.0155984 -0.8626486 -0.07094073 -0.8432085 2.0750735 0.05764875 0.27622008 0.7449291 1.3810546 -2.7625525 -1.3751825 -0.39047614 1.361069 -2.1325421 1.4478567 0.80171496 -2.2182257 2.9472885 3.8736978 3.0064158 1.795603 1.5233581 -2.5484169 -1.1239333 2.3434136 -5.385194 0.4914162 -2.2911558 0.9323635 -2.8500178 -3.0639606 -0.85100114 -2.8513706 0.3828397 0.028765682 -0.04291989 2.8193288 0.7749367 1.9951484 -1.6170423 0.37813184 5.3926306 4.3618064 -1.427099 1.7935138 1.2105678 -0.5226369 -1.292363 -4.509686 -3.6113489 -3.809 1.7423567 4.7702217 -2.0884287 0.6160239 0.038984835 4.2892666 0.6681447 2.8725607 0.22859603 4.452962 -3.648376 0.29058498 -3.3804982 1.3316082 -0.5323407 2.612628 2.2419765	2,6-dihydroxypseudooxynicotinium(1+) is an organic cation that is the conjugate acid of 2,6-dihydroxypseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It derives from a pseudooxynicotinium(1+). It is a conjugate acid of a 2,6-dihydroxypseudooxynicotine.
489181	2.5980577 8.497416 -3.3514402 -3.0093982 0.15056553 -5.009832 -11.640987 3.9726045 -3.5108438 6.09294 5.415033 -6.2984343 0.11726503 12.020209 0.12738603 -0.56497276 7.622728 0.42915124 -9.871541 6.2301936 -10.18632 0.09151446 -6.288606 -7.795129 -4.6931195 -0.33943167 -0.34850836 9.894608 0.17613183 -3.0942326 1.3397985 1.1104066 2.5522351 5.8202558 3.066148 0.1704794 9.235548 2.4197657 -1.3293735 -3.031939 -5.8994045 -1.429389 5.655832 -3.342054 -4.7433367 -3.0331373 6.86147 -6.74567 -0.68371505 -0.54834896 6.2142386 1.5796652 5.06456 1.4456234 -2.8498847 3.8669004 -0.5166856 -3.5264997 -4.21444 -2.9720235 2.3065479 -3.9118495 0.4813521 5.956456 0.13860223 0.82926464 0.7322344 -1.1424775 1.4732295 3.020721 -2.3652413 3.0996184 -0.9400775 -1.5381596 -1.5064406 0.26985538 0.54245484 7.8631945 10.334205 5.138618 1.8589464 -2.269934 3.0258925 3.681129 1.2684278 -5.4258466 4.854966 0.21951029 13.9138155 -5.411131 -4.7873 -8.744794 -0.84912944 -1.7759782 -2.4620528 4.620918 -1.9989095 -0.094522536 -6.2414975 2.8624494 1.4573275 -4.718682 -4.033895 -1.9590133 1.4209555 2.7542741 -1.0521727 1.4256787 -1.176007 6.9040737 -3.2512689 -3.1980715 -1.521702 -3.8714328 5.417693 -5.557144 -0.37168643 2.296527 4.5892677 6.1523128 3.197087 -3.334467 -7.343003 0.67779785 5.139253 -5.313864 8.979238 7.3477583 1.8998439 5.4319305 5.503356 -0.8839251 -13.644439 3.8305612 10.970071 4.0683513 0.8565622 -1.8757303 5.007506 3.3161347 -1.5924745 1.0841918 5.2996907 6.5684533 5.919217 -9.384681 -5.4517813 6.845402 -8.723208 2.5771494 4.049427 -6.3933177 -8.902055 3.781681 -2.1636987 -2.6287348 5.048565 5.0720563 2.6571198 -5.3000503 0.69677347 -1.344766 -8.204202 -4.367646 -3.890645 -6.647546 13.259472 1.802954 -1.4096183 -1.5477544 -3.5429707 -3.4589863 8.91894 -2.3870974 6.1459966 -5.6343884 2.0402493 -1.0348545 -3.6459591 3.5490427 8.803495 0.6522669 -1.8389018 -2.0505252 10.418519 -1.0247318 -6.969186 3.1803114 -0.83912224 1.889785 13.805431 -0.80433416 -0.07189903 -5.968346 -1.6268027 -1.7642121 1.4733218 -3.5186203 -0.23529425 2.173639 7.570811 -4.6792417 3.3602593 1.3073059 -0.3903313 4.28551 1.1453574 -4.7153926 6.982352 4.1696115 2.2542515 5.9902277 3.2710183 5.3830056 6.9790835 3.665083 -0.8766211 1.4696805 -3.5745924 0.6989089 7.4615574 -12.140623 -7.6080623 -4.6597567 -8.534138 -2.2426195 1.834012 -2.90563 3.040556 -2.0826411 1.687024 7.325063 4.5560017 -2.3510973 0.78997105 3.429152 -0.20454353 4.4469833 2.1984904 -2.7377157 0.67917806 -6.466993 -6.965551 3.3391392 -1.452276 -0.65406597 4.2590203 2.580298 -7.2464576 -1.4225353 6.151163 8.65251 10.111561 0.37840337 -6.4357 1.8685918 4.2328286 -6.8059664 0.41788405 -6.1006904 -5.1437693 2.263877 -4.4484825 3.6042686 -9.211912 -4.472463 -1.8681759 -1.5439017 2.2326593 3.5477571 1.1120372 0.52633137 0.47522524 6.857148 13.590389 -8.359245 0.1623275 2.7760162 -5.7103705 -3.075839 -9.277605 -4.033821 -6.9940953 5.8418384 2.3568566 -5.1237936 -2.8681438 -5.1555853 1.6471928 0.13215187 3.3288598 0.6011182 9.946037 -4.0512347 1.0076511 -9.097333 1.541352 3.703802 0.5741974 3.2493541	Efinaconazole is a member of the class of triazoles that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,4-difluorophenyl, and 4-methylenepiperidin-1-yl groups, respectively (the 2R,3R stereoisomer). It is an antifungal drug used for the topical treatment of onychomycosis (a nail infection caused mainly by dermatophytes). It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is an organofluorine compound, an olefinic compound, a member of piperidines, a tertiary alcohol, a tertiary amino compound, a conazole antifungal drug and a triazole antifungal drug.
89477	-0.99329025 2.0770504 -2.2702317 1.0705013 -1.965398 -2.4414687 0.18197444 -0.23401856 0.29600036 -0.29634583 -1.7777989 -0.8361422 -0.45290545 -0.38188654 -1.5802705 0.790161 0.8672596 1.7619792 -1.6748798 2.0180187 -2.6791286 -1.5518503 -0.6672456 -1.9394279 -1.5280186 1.0924172 -0.2609539 0.011481196 -1.1619382 -0.3007775 -1.1638116 0.15269068 2.3388896 3.1885457 2.1397073 1.4799023 -1.6032093 -0.61990696 -0.1987791 0.9998666 0.51510584 1.2731411 -1.113137 0.1150924 -1.2871505 -0.17269392 -0.04054898 1.5783798 -0.7368682 0.8524377 0.66900045 -0.5386614 0.6011332 1.8728327 0.58868814 0.5247369 0.21234292 0.14308625 -1.415127 0.13997097 0.19456781 0.33766744 0.6900106 1.8714375 -2.5785642 0.26595962 1.1002618 3.54113 0.07069521 -0.7019927 0.414103 3.1934066 -2.536817 -2.8784895 0.6904588 -3.1154146 -2.6161344 1.6443597 2.4017997 2.4728339 -0.18408744 -2.7417588 0.36870635 3.0717301 1.2075862 -0.96186763 0.6611928 1.0960684 2.1336596 -1.3862303 -0.19155087 -0.22442517 -0.8915247 2.3931515 -2.4728258 2.300705 -0.34224412 -1.0696952 -1.0885262 -1.0159844 0.30502978 -2.2820275 -3.1353254 -1.1159817 3.73318 -0.8187249 -0.86767864 -1.0618565 -1.7025208 3.140616 -0.93704236 -1.8096684 -1.2900078 -0.05509579 2.262403 -2.276462 0.9831505 0.2250605 1.8445942 2.0156581 0.857464 -0.5405381 -4.0203633 -2.649049 3.5134504 -2.5492067 5.4082174 1.3230672 -0.4247286 2.9014392 2.043362 -0.74350584 -3.065391 2.344688 5.775145 0.6145458 2.3644338 0.13961525 3.4440985 3.1310558 -0.46805882 -1.957864 0.7420459 3.4385552 3.036798 -0.7217449 -1.5111423 2.782411 -1.2515854 0.33502614 0.10643796 0.5293771 -4.179089 -0.8450349 0.60288364 -1.42799 5.2272468 0.22700553 1.5748216 -2.648648 -2.8705106 0.7876547 -4.133848 0.21555783 -0.10773678 -2.7964802 4.8658056 2.096777 -2.2017903 -1.9561967 -1.4931202 0.70210505 2.2979283 -1.1332902 0.39338282 -1.2562622 1.8526596 3.791699 -0.26718235 1.629678 0.093446866 -0.45004362 -2.7965932 -0.663589 2.5900908 -2.008237 -0.44301024 0.89054036 2.1967611 -0.49863774 3.9278257 2.7342515 1.9153514 -1.1739745 -2.024479 1.1666014 2.8230202 0.43726107 -0.61450374 -0.7366367 -0.8881582 -2.124367 2.2648237 3.398493 -0.13001056 1.334453 1.5120816 -0.66397613 0.17284982 1.4444852 1.8198599 1.5500604 1.1426243 -0.27709746 4.324571 1.0984728 -0.46321633 -1.9467998 -1.0163465 -0.0363656 1.4039993 -2.7601304 -1.4845275 -0.318619 -3.152325 -2.5979607 -0.2565129 -0.59807205 -1.3702878 -0.4491369 -1.0010889 0.9695347 0.29357842 -0.2699504 0.3953543 0.46544474 1.4368752 0.444149 0.58800775 -0.72075504 0.8575784 -2.9321957 -2.226688 0.55910254 -0.8105478 -2.6220696 1.2683654 0.78647524 -0.48806348 -0.10361993 4.1572256 0.8715045 -2.015187 1.5138161 -1.0030196 1.6492968 3.1352077 -3.5858397 0.6699023 -0.40134543 -2.0377784 -1.6473097 -2.9302125 0.80446506 -3.0360153 -0.909286 1.1322043 0.25431216 2.6389668 0.27098817 0.16200712 0.67372435 0.048861563 2.0569434 1.6113839 -0.63022804 0.30567774 -0.59063095 -1.3318357 -1.708448 -3.1429718 -1.4895015 -0.31903785 0.6883522 1.7889186 -2.8443592 -1.5649141 0.9037688 3.0232296 -0.062019944 1.5832744 -3.3564517 3.2876585 -0.96120715 -0.6474631 -2.1110687 1.1394767 -2.1013455 1.755049 0.8410314	2-Imidazolidone-4-carboxylic acid is this compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. It is an imidazolidinone, a member of ureas and a monocarboxylic acid. It derives from an alpha-amino acid.
91825682	0.35187298 13.375422 0.61325055 0.812246 1.3911712 -19.302732 1.0469639 7.0370903 11.716615 4.982565 5.3284917 -7.1767297 -5.537373 11.573527 2.5976024 -3.9498608 5.5421886 -4.179911 -22.973673 11.596096 -10.937749 -15.309415 -12.8937435 -4.962957 -10.772842 0.95075965 1.1196486 9.565908 -1.320084 -9.180341 -0.33263204 -2.6337054 3.789362 8.845829 15.991958 2.4208367 1.3992556 8.293396 -0.26867372 -1.4056011 -8.595216 5.599062 -0.09268782 -4.4411235 -7.815771 -1.0215977 3.8287776 2.0646205 -1.8394877 9.104764 15.465771 -3.5480802 9.440966 5.1806064 13.683848 -3.1187663 -4.074986 1.2412646 -7.5739884 -2.9374588 5.077627 -5.051879 2.9916775 6.6968594 -5.4423437 3.3529356 5.5093303 4.68276 4.4950547 -5.5158777 3.0362122 5.480104 -12.900825 3.9726555 -0.60465753 -3.2503073 -17.486376 11.08413 3.6884835 5.1695747 -7.391767 -10.301564 -1.5938355 2.6207173 0.9993884 -3.2730522 11.174932 4.607127 10.375529 -5.5536456 -2.3159385 -0.66448766 2.132985 4.246574 -7.3005457 -0.5085497 11.765047 -0.74181116 1.8951999 -2.3037586 7.844996 1.9391354 -14.982876 -1.6065019 5.8470984 -0.48015404 0.91742647 -2.7635164 2.8699727 10.7403345 -10.81997 -1.7248014 -1.8187822 -0.60172373 15.252379 -3.929346 -2.0388045 -1.0879372 12.144183 7.785622 11.198354 -0.5992422 -17.638166 -4.375437 9.065533 -17.705294 19.361197 10.853209 -4.786619 13.480798 4.418606 4.2385683 -16.226574 14.3436365 23.45469 3.1887188 9.592718 -1.2351375 17.154648 15.366859 -0.72508013 -3.4167824 2.4576292 7.8202944 23.543343 -8.735097 -3.505389 19.562538 -13.553012 0.45985693 10.909488 3.3256414 -19.524986 1.2067571 1.2927625 3.6379142 17.289452 11.620371 14.966215 -7.5742598 -12.4810505 2.5479321 -15.596997 -3.6164389 5.2672157 -8.234414 26.160295 7.65722 -14.608767 -2.4793684 7.285159 9.520188 9.897808 -4.809813 -0.98026866 -4.129304 15.9745 9.09344 4.395169 3.0126324 -5.7665443 1.8475027 -8.921834 -2.030883 4.109103 -5.1205473 -1.1077579 -4.3203998 3.371829 -3.9759603 10.21218 7.496898 4.4484453 1.878623 -4.6193733 5.8770638 5.51374 -2.529562 -3.2240932 1.202827 -5.2605386 -8.58501 7.0646152 14.102696 6.432725 3.9745603 1.1308681 -3.364399 6.426434 9.553978 3.5313659 -0.38418102 -4.830277 0.7495889 -3.2736945 6.343842 -1.8226453 2.5769136 7.550831 -3.3394341 -2.5364003 -7.67035 -5.1649723 5.360854 -7.1183004 -10.06424 -6.965139 -1.2316482 1.8559521 -0.49462226 0.55855846 6.273738 2.6173313 0.92057574 -3.0339546 -1.6363821 10.93681 -2.093022 -7.5209846 -6.1213818 1.6497728 -5.3687263 -5.1207743 -5.033301 8.82287 -1.2290584 3.0802212 -4.4485745 -2.3231525 -2.937319 7.284681 6.3086753 -0.42776576 4.75132 2.954099 10.078633 0.95620257 -14.689943 -5.3256702 1.7754779 -3.787582 -3.3401203 -1.336734 -2.0989912 0.18661767 -4.2148056 3.7283008 2.8611276 6.6852565 -2.2426252 1.2167481 2.6495404 4.4031725 -0.6471088 14.594599 9.6341505 1.6127424 -7.4815345 4.239709 5.2577405 -0.80718017 -7.6109085 -4.9534655 2.1312497 9.297654 -10.575196 -5.1193132 -6.8470674 8.888658 1.3330634 4.8666797 -5.3504944 17.304173 -5.023003 3.791757 -12.590841 -4.569272 -1.8200527 5.2814965 7.1616077	UDP-N-acetylgalactosamine-5,6-ene(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-N-acetylgalactosamine-5,6-ene. It has a role as a bacterial metabolite. It is a conjugate base of an UDP-N-acetylgalactosamine-5,6-ene.
9570991	-2.6469328 6.7807236 -2.7521439 -1.9570633 1.1429691 -8.876498 -10.189026 1.9559435 -3.1649704 3.6651628 12.468848 -8.1569 -1.0476205 8.348966 2.4710107 -0.7450297 2.3273199 -2.663092 -14.647215 8.427463 -13.872941 -3.7138088 2.6521308 -8.694344 -4.5994062 -1.0104234 -1.0319619 7.7873425 -1.6476905 -4.5429945 -5.6614914 -1.373154 6.244359 8.200371 -1.9817412 6.4576964 6.003517 4.3153305 -0.37124926 0.9731989 -6.0923705 -1.4362925 0.64606774 -3.5697312 -4.084911 -3.0116506 11.3518505 -8.108349 -2.9861066 1.8212279 9.8581295 3.6371336 8.160628 3.5286958 0.62765884 3.3747156 -3.2675223 -6.05874 -8.384762 -1.663767 3.7254531 1.3257098 -0.4608382 -0.20921549 -1.5655369 3.7834382 4.8084946 2.752218 1.96576 2.8862932 0.86630046 2.6105385 -0.8391675 1.3174822 -6.494422 -5.3688707 -3.4675748 6.335317 14.090733 4.72338 5.7310658 -7.327493 -1.9165162 -0.53799796 1.9847109 -5.748302 -2.1264136 2.5323162 10.681517 1.9749023 -5.03169 -10.0314455 -1.1374278 2.4094281 0.18367113 3.6462617 8.031503 -4.0583944 -6.771983 3.959249 0.13678181 -1.9328755 -4.195257 -1.4952371 -1.3008244 2.395092 0.35321617 -3.1462789 3.5414646 4.445084 -10.08652 -2.1345944 -1.353312 -3.0072396 1.8747399 -2.8912494 -2.5078304 0.5452937 -0.37928864 6.027611 7.6680284 -7.1612644 -8.342285 -8.072345 6.1758127 -6.1881127 9.943377 8.058432 -0.13867137 3.405474 4.390543 -6.316895 -11.0936775 6.659012 5.309747 6.157337 1.2787598 -9.766748 3.0499926 3.3433473 -0.95155334 1.1878355 1.6251227 6.38013 14.710271 -10.552335 -4.807492 8.719828 -5.211893 1.5768793 7.275427 -8.02553 -6.8832374 0.57567817 -0.48501003 0.21117193 7.724008 1.6338147 -1.5698007 -3.608923 -0.5048814 -1.3002518 -7.08273 1.1483498 2.53125 -7.4915495 13.562408 3.994412 -7.691491 -6.17227 0.6587531 0.16994871 10.710321 -3.5098426 9.783954 -6.292119 11.003865 1.2960997 -4.765408 1.6944374 9.163554 3.4710345 -5.6535444 -3.9593706 5.8084354 2.61376 -11.082174 5.35566 2.7037027 2.124312 13.693823 4.078447 0.22979692 -5.189948 -8.203462 -3.686188 4.8104453 -2.6949644 -3.7030556 0.25795117 -0.7525148 -9.251946 5.8567734 5.2128787 -0.049434967 2.218532 -2.9081416 -3.5528438 7.9171486 6.315725 -8.292656 9.08573 1.6367759 6.035241 9.555471 1.8881329 -4.789151 4.220434 -6.245289 -1.4929707 6.302618 -11.175708 -10.149894 -6.050212 -7.406337 -3.4470625 9.740968 -5.3782043 4.5667486 -4.0759726 4.6939125 18.08359 2.9745948 -1.3828676 -1.1683192 2.9629192 -2.9850168 4.42519 1.0454866 1.555844 3.5225234 -7.394853 -3.7144518 5.8374724 -0.92321545 -1.7517974 11.223549 2.7752247 -10.09318 2.328527 0.5853555 11.5605545 12.455616 -1.692904 -12.980521 -1.3653367 4.476937 -8.422372 3.7162113 -8.161862 0.40420634 -0.95649415 -2.4825785 3.5058937 -8.640804 -5.133896 -1.2647239 2.5872214 3.6570885 5.9341593 5.2208657 -2.7428665 6.283365 13.26119 18.930878 -8.463206 6.9108415 4.6270823 1.0266072 -3.0316567 -12.893771 -8.152129 -11.4288 7.262233 8.839165 -3.5046475 3.039176 -5.2486744 3.2257633 1.7106378 9.810217 3.6796913 8.856598 -7.426478 6.5547104 -5.518175 -0.94701326 6.8256903 5.161689 4.133764	Fomesafen-sodium is an organic sodium salt that is the sodium salt of fomesafen. A protoporphyrinogen oxidase inhibitor, it was specially developed for post-emergence control of broad-leaf weeds in soya. It has a role as an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide. It contains a fomesafen(1-).
4139	0.5609026 7.042189 -5.504087 -2.849714 2.4446 -3.5904207 -7.5736666 2.4629667 -6.8162084 5.4860897 7.066331 -7.7922077 0.57552826 11.098552 7.109726 -4.0300937 1.6723478 -0.17902844 -9.744267 3.5576417 -4.253655 -3.5157309 1.2726586 -4.1283236 -1.1306328 0.32966787 -3.5506973 3.4982228 0.19456114 -7.7686076 0.9326309 2.38621 0.5737098 5.945833 2.866721 3.5306227 -1.7081847 4.5880547 1.0258734 -2.3304799 -1.0686157 1.6050775 0.7524936 -3.9192064 0.1369257 1.2521052 9.467705 -6.9081345 -0.123850524 1.6632074 6.9002476 -2.5679348 6.0227027 3.5349083 -0.2392508 1.1834491 -1.7868265 -4.803515 -5.485956 -0.44129926 -0.00987801 -1.5510705 -0.40133047 2.880324 -4.121082 1.6262872 0.70674014 0.40370575 -3.983132 1.4352154 0.42733777 -0.9148937 -3.6286643 0.28414658 -2.5455527 -1.9079198 -3.6373754 4.476188 10.26227 3.448968 2.5302215 -3.493524 0.16708377 1.1241798 1.6571975 0.94146824 1.5844991 0.2782442 5.6559563 -2.4826398 -2.8821383 -6.3388376 -1.6524969 -1.127475 0.79760116 2.1513228 0.95998526 -0.70659524 -1.4228615 1.4310899 -2.9188237 -8.971664 -3.1429045 -0.93923163 2.4572473 2.1218572 -0.12522157 -4.040653 1.5813996 1.5761104 -8.039816 -0.8209541 -7.4463425 -5.0071616 4.9872284 -1.3560176 1.6183969 2.639253 -1.4190433 6.868587 5.684313 -3.836799 -3.1137621 -0.93020034 8.858252 -8.393071 8.358885 6.473631 -1.0399265 3.3257184 4.2035384 -1.9968715 -9.09652 1.2242041 5.9597435 3.4092135 -0.23162067 -6.146911 0.95747995 3.1755493 -4.739132 -0.43420264 -1.112628 2.423847 7.6851406 -2.7090054 -0.036066085 1.8922017 -7.382375 0.5166437 7.383758 -6.839944 -10.959111 2.7279558 -3.5521924 -4.509518 0.6908531 -0.208384 1.017354 -8.093463 2.1420085 -0.121513665 -7.5905304 0.1502665 6.634571 -2.4565105 8.137485 6.56769 0.27633595 -0.8679104 2.3741412 -0.22023684 6.7109942 1.4368739 5.537621 -3.4525335 6.0980945 0.75451475 -6.0195074 2.9059436 5.5093937 0.15001118 -5.2137833 -4.361719 3.8496132 -0.91307807 -9.072095 6.1800656 -2.3347044 -1.2405052 9.742494 -1.5383714 -0.6682982 -0.89802885 -2.9407473 -5.2384 1.2482874 -1.1556345 -1.4156103 0.6158953 4.9726024 -8.66281 0.57035536 0.10207817 0.51902264 1.6213462 -0.123918034 -2.8230073 5.873309 2.3698719 -2.967522 10.285432 5.718803 5.4712253 7.076112 3.7333422 0.10678387 5.570728 -3.8811498 -3.2458994 2.0559247 -11.680537 -5.8570757 -5.3453813 -4.834092 -0.44523525 9.726648 -6.1946197 3.4375305 -5.0628796 2.9876418 8.92659 2.5551927 -4.2030907 -0.39310148 3.0171697 -5.4000635 0.78839576 3.6257806 -1.1970112 1.9447557 -6.5328584 -2.7262535 0.6515055 -4.0933867 -0.87101746 5.9753942 1.7387996 -4.913899 3.3975513 1.1502424 5.098574 6.5137367 1.4439578 -3.5798557 0.16841795 4.592971 -1.436639 0.95493364 -10.468263 1.6082621 -1.8100939 -6.7849464 5.6194897 -5.617516 1.8265254 -2.3367674 1.3260198 1.9038906 8.514919 0.9233516 -0.56361747 2.7383857 8.20158 9.67844 -7.234269 3.7499573 6.633056 2.0735807 -2.7835062 -6.9432073 -5.733738 -0.99457127 8.507623 1.8423144 -0.7125589 5.9469943 -2.10871 2.5467494 0.11011946 1.4233129 1.8522408 5.034229 -3.4643252 3.1679194 -5.277682 1.5650893 4.7216506 0.6352315 -0.4233672	3,7-bis(dimethylamino)phenothiazin-5-ium is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7. The chloride salt is the histological dye 'methylene blue'. It is a conjugate acid of a 3,7-bis(dimethylamino)phenothiazine.
122198207	-8.202482 42.456467 24.1908 -0.52495676 7.1023154 -104.1444 8.982144 -1.2254372 64.49017 19.679829 -6.0224085 -27.900684 -53.854954 42.936054 28.035572 -16.280674 27.522211 -41.024673 -128.8708 60.47087 -29.541779 -71.48191 -56.952885 -26.189116 -51.61915 14.078806 8.123368 30.963497 8.286461 -26.64107 10.871347 -6.7384896 16.071287 44.644882 92.94141 -4.9626074 -26.570955 53.993107 9.3979025 -2.289506 -61.612343 15.481663 -12.798689 6.948727 -14.538781 2.4616253 -6.2244754 36.725548 -3.8775437 109.146484 34.19679 -16.364786 50.12508 3.0725675 76.402374 2.08979 -20.57418 45.76102 -20.91809 -11.302276 17.10219 -39.26634 1.0075157 30.2562 -27.033075 -5.6594667 17.578758 21.700354 -6.171258 -41.6449 2.0283422 25.167553 -42.95241 26.814898 3.5217524 -33.217438 -83.70025 63.90662 -9.365061 12.7339735 -41.207996 -35.839706 -24.331024 12.803709 25.8184 -6.808633 49.228764 15.646968 39.61436 -21.356646 -3.7150574 -4.5633492 -4.0618215 9.052793 -6.3943644 -31.913013 41.156593 17.178219 2.2262638 -16.826624 48.31037 -1.7974548 -69.33062 -1.082397 48.662254 25.885204 1.7158805 9.543915 10.28107 20.869257 -34.840424 35.08879 26.439337 -13.229141 77.77236 -48.757015 -26.006702 21.814163 55.2209 40.917652 53.215164 18.78018 -66.208206 -17.32251 28.520262 -105.74312 79.43683 38.8251 -64.88521 39.44225 -1.1545318 14.496235 -54.996746 80.76225 112.538445 27.988981 31.428938 -16.63018 71.29357 69.71819 -47.78854 2.5154796 22.80232 19.337019 115.80267 -34.173695 -43.00364 83.63176 -66.97597 15.870032 52.724342 23.035198 -45.57138 16.125544 -5.647612 38.590607 95.61332 53.67638 99.70824 -20.932837 -91.3184 5.9014845 -42.2794 -1.5922763 32.084705 -12.271373 149.92892 35.537395 -49.646675 -0.694908 41.247707 56.241005 41.460365 -18.828554 -16.033682 6.4559913 61.826347 57.7281 -14.897792 -8.056933 -58.367176 13.851605 -50.601936 -2.4649544 8.141788 -20.304026 22.4505 -46.236526 16.896008 -7.5032015 32.215073 29.142426 9.166782 37.56782 2.6212323 41.29064 5.6682396 4.5563946 10.017675 11.889417 7.96721 -6.0740476 30.191671 69.43548 31.839224 -6.6593533 -20.01307 3.521458 -4.84746 45.372055 10.059016 -14.070987 -44.409687 -24.875332 -29.735132 41.9954 -9.825556 2.8960245 25.114954 -36.442287 -14.867583 -12.484629 3.103076 48.705475 -20.805546 -54.274277 -52.545822 11.672909 29.252335 21.197863 2.967361 14.144435 19.278921 10.546017 -14.2123165 6.3969126 64.53248 -2.9924393 -71.4554 -31.079315 -19.888464 -12.351676 -2.340832 -8.49723 46.882427 14.780798 6.3423505 -38.699318 -10.544086 -9.883162 15.697457 16.004072 -34.911858 27.964966 39.475216 45.960495 -2.3527358 -81.341194 -37.301853 19.905218 -40.49042 -33.193523 16.834976 -4.936896 13.915983 -25.851063 38.96226 24.610313 47.243908 -8.12648 4.1340156 6.5369534 3.474078 0.6286216 83.16549 77.907974 -5.0912256 -38.12205 36.78099 31.869482 10.199762 -22.340534 6.0949173 -2.2084718 53.14653 -46.388985 -32.042824 -24.606789 63.337437 18.12342 18.02114 -25.721336 90.0114 -4.87398 27.463444 -70.97923 -11.376742 -21.276546 41.584347 19.467192	Beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-O[CH2]2NH2 is a glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. It is a glycoside and an oligosaccharide derivative. It derives from a beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc.
10024043	-4.7092395 4.6392508 0.9835981 -1.7379204 -1.3398396 -10.098398 -8.476678 -3.1046045 -1.1303419 3.757473 13.19589 -12.131924 0.37979567 16.913727 9.049527 0.53761613 6.2593307 0.13743816 -15.5630455 10.057109 -1.6064053 -3.9395444 0.75003654 -7.782517 -4.5704045 2.0114863 -0.41020438 14.644105 -1.5478948 -2.4591742 5.580553 -4.061227 4.799396 6.958523 5.4068804 4.338684 0.18771943 4.5604453 1.2767394 -3.451158 -1.4815607 3.3745186 -3.0596895 -8.435643 5.924578 -9.465257 6.8826056 -7.0295305 4.824619 6.7407618 6.884529 -4.4112043 5.8029814 3.607318 2.313901 2.040286 -6.2794976 -0.73809147 -3.913949 -4.3577123 -5.0055695 -3.1395493 -6.08704 8.631364 2.381877 -6.9124045 2.6957095 1.1214426 2.54912 -0.049104497 2.5313396 -0.22837523 -2.0143964 2.4467342 -1.5988691 -3.66896 -11.951523 15.864676 8.850919 8.191165 -0.15025768 -4.5517488 -0.8144575 0.3119647 3.3849807 -1.9097704 -4.5577936 -5.978252 15.333784 -4.8827934 -3.0440564 -4.4749527 3.8789852 -1.4007239 3.1720088 1.4583921 3.764612 2.525978 -0.81002533 -1.0650263 2.5737178 -9.395284 -8.6827345 -2.4091725 2.156423 6.0743785 0.7156755 -9.176198 5.2736125 3.5583684 -4.2606597 -1.0700185 -6.4966755 -4.1373277 9.441257 -3.792564 -0.826671 1.4067214 2.9560144 5.761596 9.057718 0.7955081 -2.6667395 0.21578856 10.479844 -15.147461 10.308261 6.253047 -8.654137 5.4296145 2.4609137 0.31984285 -10.984564 3.412597 12.797054 6.7582116 0.6165995 -1.8330259 6.8122635 10.522421 -7.467167 -0.16120371 -1.9187127 2.9624715 12.306844 -12.278585 -3.6849205 2.8243325 -8.010095 3.922382 7.1946926 -1.7972599 -16.931105 4.312323 -2.138168 5.9797316 8.395524 1.729266 7.609164 -9.416882 -10.367306 1.435632 -2.3038447 -3.3517885 12.179649 -2.120643 11.616729 10.110939 -5.7161636 -2.5115314 2.8859124 4.9682913 6.2062373 -2.2689533 2.1130915 -2.0613496 5.5731688 6.403263 -5.5656843 1.2085786 1.9182887 0.26462537 -8.818282 -5.5260997 5.260399 -4.6777277 -5.765597 1.5673426 1.69149 2.2937346 1.0371251 -1.2542282 2.9144993 0.9368645 -2.8792405 2.1490703 4.556168 -5.20548 2.5975971 1.1079158 5.918606 -3.322888 4.48933 5.2966027 2.1870837 -1.6436188 -4.1842437 -2.7117887 4.1536016 3.4857593 -3.2512121 4.816878 1.3370296 -6.2396846 3.677195 1.4352578 0.4687004 4.6293344 1.715537 -3.2496884 5.9550133 -7.665282 -7.1626263 2.1279764 -7.861922 -3.9348311 5.1580296 -1.5649756 0.50429606 -3.0852559 6.4720707 11.141207 1.2612231 -4.1956325 -2.1012268 0.011786183 -1.3898932 0.37369505 -4.6304846 -3.3034956 -1.2530235 -5.9413466 -2.888259 -1.6398556 2.7237644 1.0182768 1.9864221 -0.9017159 -3.0070646 1.820994 0.6474317 7.4762335 5.610912 0.7973209 -1.5728709 -2.1888268 2.8358433 -7.9493093 -1.8555007 -4.9434576 -3.2722394 -8.507221 -4.824234 2.9652524 -6.687377 0.5597644 -0.638619 1.330571 1.2795888 3.6688757 1.3059787 -6.440534 1.3216366 8.100171 10.693751 0.34110752 5.3039813 6.000014 5.5476103 -0.8119409 -13.667931 -4.030905 -10.054244 7.991512 10.264312 -5.089759 4.3945694 -0.8816173 8.897402 1.4893533 -0.08132613 1.0677887 11.3660755 -3.2167306 4.8274984 -5.991518 -0.65731436 -2.8539104 3.5070407 9.1101885	(-)-(7R,8S,7'E)-3,4,5,5'-tetramethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9,9'-diol is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan, a primary alcohol and a member of methoxybenzenes.
70678669	-2.1862044 6.5889673 2.8611326 0.90577954 1.0823492 -20.44127 1.624506 0.0568932 11.369061 3.862656 0.6131323 -6.3006377 -9.045608 8.010128 6.055599 -3.454519 3.528439 -7.0672483 -23.462332 10.871592 -6.751468 -12.880107 -9.064904 -4.9056897 -8.146627 1.486963 0.95178586 5.7628946 -0.52870965 -4.3894663 0.5221852 -0.8153571 2.5766323 9.068034 14.614495 0.7883155 -5.18117 9.567619 1.2915787 -1.2535602 -10.341045 3.3576255 -0.834281 2.4337249 -3.914315 0.5987829 0.8510469 4.401149 -1.7980202 19.203999 5.7596803 -1.0876645 9.796926 1.9938339 11.7688 2.0057902 -5.598581 8.390859 -3.6880176 -2.6601982 4.6893463 -6.606865 -0.053537473 4.740297 -6.83206 -0.32197905 3.5783038 3.9793015 -0.47920904 -6.636893 2.1632106 2.7641644 -6.1458516 3.9947617 0.52389735 -6.561541 -14.993502 12.150273 0.36097592 3.761881 -4.9467964 -7.2128882 -4.519712 2.9090831 3.2432346 -1.5852053 6.0842195 3.099379 6.9686146 -3.0432746 -0.52851975 -1.533072 -1.9472963 2.6536272 -0.52828 -4.1176763 10.037064 1.2189492 -0.198282 -2.0986626 5.140226 0.18316765 -13.162876 0.893326 8.51018 3.812373 -0.7482023 1.1041708 2.4293659 2.8268502 -9.219043 5.4492064 5.197868 -3.12486 12.360708 -7.1919765 -3.3707385 4.709223 8.089993 8.994188 9.794361 2.3722212 -11.797729 -5.6562467 5.8410163 -16.311846 14.458356 5.7261577 -10.714902 7.1672454 0.19501582 2.299952 -8.645019 13.640574 18.251722 3.8922238 7.548606 -3.5313108 11.704778 11.626861 -8.06842 0.36706975 3.5481603 2.0318127 20.928688 -4.465723 -8.46018 13.746615 -9.96166 1.6000699 9.883059 1.453426 -5.9278684 1.1701957 -0.29613614 6.5823855 15.845409 7.179981 16.357851 -3.139985 -14.471865 1.3951337 -8.402627 1.0894675 4.6584396 -2.5928829 25.035702 5.523134 -9.24781 -1.2456865 8.839144 10.348458 7.8507357 -2.5285885 -2.8759072 2.6227603 11.949303 10.992713 -1.8891957 -0.40430492 -9.846062 4.7081857 -9.335354 -0.105674595 1.924415 -1.7810644 4.0233207 -7.4337673 2.9777753 -1.3310779 6.60759 6.073762 3.4306378 7.1395965 0.7058747 5.372626 3.0110795 1.5029024 0.7023233 1.0159883 -0.38570476 -3.4671307 6.67176 11.745242 5.925986 0.7649282 -2.8642864 0.43763492 0.29736894 8.629958 0.839743 -1.8586128 -7.817989 -2.769888 -3.9075725 6.9820824 -1.1839553 -0.6775185 3.2380676 -6.675793 -3.8849638 -2.2387176 -1.7654736 8.715898 -2.7578316 -10.405963 -8.425144 3.25038 5.6258254 3.5436063 1.1153488 4.37573 3.3858936 3.1739843 -2.957244 0.46878353 11.477222 -0.26023805 -13.398953 -5.744145 -3.9646592 -2.8443868 -1.4924378 -0.20357315 6.578125 2.7656322 3.1807845 -7.7065325 -2.8189793 -2.587382 2.2232363 3.99921 -5.2880197 5.107833 4.9399424 7.6533556 -0.34348032 -13.329817 -6.195344 3.17528 -6.007746 -5.4217424 3.6087267 0.15110853 1.3834065 -5.3117304 6.5584316 4.348105 6.7131557 0.72165394 0.9388927 -0.114490226 0.17116025 2.3135173 14.9612465 12.614936 -0.48403743 -6.8243394 7.50224 4.048053 -0.07167205 -4.0497875 0.5405834 1.7166916 10.717832 -9.283879 -3.3893332 -4.6824846 12.288737 4.1604466 5.0389376 -6.5757427 16.377592 -1.6142402 3.234678 -11.918628 -2.2685149 -3.6010115 8.561438 3.9067	Beta-D-Galp6S-(1->4)-beta-D-Glcp is a glycosylglucose derivative that consists of beta-D-glucose having a 6-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate.
131841503	13.767076 11.507507 0.55418414 -12.172683 -13.070894 -8.607157 -14.956603 0.765576 -9.143949 15.309841 29.591703 -12.814502 13.578848 17.507416 9.889849 -12.1577 19.384983 -0.95232755 -21.988953 6.5495825 0.3195466 -15.357648 -8.071035 -9.748349 -15.645394 0.9664966 12.927451 30.154509 -6.0220623 -17.788528 -2.4905143 2.7814522 -4.5256867 8.349872 24.707848 9.07291 6.198863 1.8296312 2.531057 1.0809478 3.9675636 1.6482735 9.626428 -10.881219 0.06510133 7.50068 -0.061466835 -5.5173397 -0.8179602 -4.4570723 13.963648 -2.0291173 -0.39100578 5.3784604 -1.1827704 6.2307487 -7.720819 6.14235 2.2264936 -4.5080533 10.805208 -1.6570342 -6.517764 16.552286 -5.662047 3.37588 4.897278 6.7385297 6.273966 -13.507697 10.358599 -1.1755024 -21.004843 -4.706514 -2.7854745 -4.076433 -13.186119 16.7284 12.477514 13.06481 -5.702268 -1.4708071 -0.22464441 19.1411 0.56985694 -4.4047055 -10.194299 -11.638667 16.140182 -7.8857393 2.3496788 -0.4855634 7.2613735 3.9593458 -2.624378 6.189457 1.1558547 1.362476 -9.324411 1.1931391 8.289633 -16.55726 -10.186938 -0.50171745 0.5826708 10.027239 -4.3646502 -7.993504 3.456205 6.120238 -6.3271923 7.3175664 -15.814827 -15.61942 5.553382 -8.326273 -7.0706186 7.9463134 6.9153085 19.878824 11.394615 -2.2110827 13.297565 0.61867774 12.801895 -23.41439 14.826489 6.7483387 -4.7058 13.314458 2.1414468 -3.852241 -19.482803 4.0501127 13.565711 -0.8400817 1.0402838 -1.7751613 23.405602 19.090134 -3.8702786 0.55286944 0.4595104 8.090988 7.479569 -29.233404 -15.259771 9.272949 -6.672239 -8.477465 -11.527438 -3.0408285 -19.426376 8.791824 10.396591 -9.458447 -4.8991785 11.622092 15.536935 -11.564009 -9.256469 13.125134 -0.28529435 -8.248104 3.1914887 4.3464513 6.743507 17.644154 -9.630215 -2.9378855 -0.02415526 19.794563 -2.5422845 7.998471 -8.608304 1.3055794 9.413109 8.908455 -2.2099648 2.1487546 1.0877826 -1.1378618 -18.376308 -4.584206 1.2004576 -1.2268558 -19.968147 6.057433 -5.153989 -0.67812556 10.3730955 12.954912 8.791107 -9.3534975 13.763987 8.411704 19.605444 -10.063477 10.244355 7.5519185 9.432045 4.3169446 2.3886907 7.2855287 -3.450851 -1.4387574 8.483046 -11.64106 12.160562 -3.6875856 -1.180176 8.815707 7.406047 -6.7765274 11.710659 -6.069958 5.7634754 -6.7504525 2.4972596 5.0537004 6.046582 5.849407 -12.215813 0.8189579 -8.618069 3.8046567 0.4066753 0.45605242 4.4377017 8.126915 1.6483463 9.001372 5.0167136 -10.818877 1.5405383 -6.5562243 -4.4736233 -10.268867 -8.055671 -19.669998 -7.0071564 0.12739283 -5.521508 -4.4863153 -6.9937034 7.250549 -5.7451916 6.812532 -8.065335 4.92267 3.6657977 5.874264 1.4127679 1.6068394 -0.16532135 -2.76083 10.571746 0.45436692 -0.84167695 -8.631979 -4.5953574 -7.4858913 -14.72246 -0.49951202 -10.262967 8.5568 14.058392 3.1678896 7.585982 -4.2385726 -3.2487254 -6.8387733 0.90229505 13.068928 -6.9511924 3.703777 0.52150476 15.892766 3.119724 -5.972468 -22.63367 13.390873 -6.9044952 2.7842562 2.117957 0.7861698 -6.719367 4.1590366 12.513127 13.642579 6.4519215 4.12119 7.802975 4.083807 -7.1867194 -10.622884 0.15769131 5.26934 5.4581575 7.225621	4',4'-dihydroxyechinenone is a member of the class of carotenone that is echinenone carrying two additional hydroxy substituents at position 4'. It is a carotenone and an enone. It derives from an echinenone.
6995653	-1.0441767 3.3905876 -0.14473024 -5.434222 -1.2250538 -6.3766804 0.43136767 3.0087466 -1.8985643 0.57356465 2.0288682 -5.630746 -0.7139534 -1.9833587 -1.9472587 -2.7716887 -0.1213904 -0.97978055 -6.5055633 3.6728592 -4.3692794 -4.659091 -2.4187672 -4.8658657 -1.7361428 1.682878 2.4006548 1.4366212 -2.6707253 -5.279458 -0.24017134 -2.5301256 1.378943 4.854096 2.5028937 3.9773238 -1.4216889 4.4177504 0.8814846 6.111454 -2.4236484 0.42704287 -1.1103951 -0.97030914 -6.5827174 0.9583289 -0.6857475 2.8478537 -2.6045306 4.8399506 3.325557 1.7594812 0.47382998 3.320097 3.3757293 0.09587006 2.0310202 1.1393348 0.051892534 -2.2057235 -0.27412587 -3.9136028 5.1268363 4.444414 -4.5964403 3.0450778 3.6215315 1.8795049 0.30052513 1.0899243 1.5141135 4.155636 -4.2210283 0.027056994 -3.0102437 -1.1663501 -3.0174668 0.594936 0.37597197 3.7745578 -5.427327 -3.9581318 -1.387073 3.6316626 3.6770065 -2.6492653 -0.14946845 4.3172846 3.9467802 0.15736395 -0.7199003 0.3598253 -0.63553643 3.404224 -0.09862204 1.2985141 0.8434473 -0.9737601 -2.824394 0.8198455 2.3636024 1.2703266 -3.4678738 -3.6600256 -1.1655657 -1.7040131 -2.48483 1.3373383 -0.44800097 2.6420994 -3.1615505 -2.2202988 -3.810058 -0.027965754 0.7468996 -1.8056413 1.2633566 3.6233268 1.7301811 4.279465 1.7143527 0.4920859 -4.688 -1.299522 1.6018512 -3.527518 5.839814 6.529151 -1.827435 0.79677916 5.620936 1.2479041 -3.8700027 3.850049 5.4205165 -0.546849 -1.502164 -0.099551365 10.371302 -0.2704843 -1.5540613 -0.6630318 1.7033176 4.519157 7.5974555 -7.7706103 -2.8364806 4.512333 -3.9414506 1.421424 2.2255926 -0.7485683 -4.6407647 1.8293378 -0.24802381 1.4385607 6.3846755 3.8481112 5.6907105 -1.768867 -6.9572334 0.19120677 -2.082544 -3.7284656 1.2493362 -4.8508 8.883428 2.445331 -3.173306 1.2302591 -0.2686123 3.3500762 2.457195 0.22686493 -0.92118555 -1.2635007 9.732434 6.302372 -6.061063 -7.2648315 3.2984643 -2.8232472 -5.1252656 2.484756 4.6240053 2.8505278 -1.633563 -0.0033130646 2.9687932 3.2528312 5.652455 5.0833373 1.9951254 -2.9718862 -2.0189135 1.6764011 2.8585365 2.5662165 1.3732349 -1.8934257 -4.522481 -1.6224035 1.6938752 3.88169 -0.2651733 -2.0346456 2.9229674 1.4601663 3.1874142 3.2472553 1.3873867 1.3148957 0.05950596 -1.6428168 2.792207 1.2717106 -5.1942005 -0.65364003 4.897864 -0.25746536 -0.95917565 3.2266693 -3.671357 4.3618336 -7.181693 0.2573082 -2.8933506 3.2676792 -4.447393 3.2000432 0.6237027 2.1431465 -4.966557 -2.3539884 1.0443208 1.3162642 3.8305664 0.145326 -2.444624 -0.5858409 1.7713599 -0.043338973 -0.7627801 -0.35912672 2.2087045 -3.3896334 -1.0379851 -1.0708147 -3.1604407 1.2955844 5.659774 2.1956434 -1.7839383 2.3779323 -1.3075198 -0.44930318 5.6018686 -3.6521206 0.8096094 -0.38588944 0.28940535 -5.1867933 -0.06390104 -0.09502721 1.2085937 0.4999257 3.7454586 1.2557411 4.1105156 -3.5815763 -2.09266 1.1444567 2.7855284 3.1994853 4.9741354 1.2647936 -1.7629921 -0.911919 -1.880969 -1.1935158 -4.3897705 0.3943308 1.1821744 0.4913267 4.958269 -1.6919583 0.5351437 0.8334609 3.7712505 -0.52421147 7.440898 -2.5160365 4.585545 -2.677899 -1.2012485 -5.510198 0.7359548 -0.28684375 4.860028 2.9278374	Glu-Ser is a dipeptide composed of L-glutamic acid and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-serine.
86289400	-2.3823428 7.2804914 1.5436602 -4.806828 -1.3701996 -18.968853 -4.912071 4.602126 5.606858 2.8222973 8.710617 -11.925017 -3.127422 13.21554 8.551929 -2.5280063 7.838248 -2.2217438 -23.74524 9.627978 -7.827232 -14.31669 -3.5602074 -9.610006 -3.0429933 1.9718513 0.024306636 11.324867 -2.9837263 -7.380475 -1.5300975 -3.0702543 6.346046 8.459134 8.5961685 5.6865973 -2.540335 8.881031 3.007486 0.8661611 -7.745006 1.9330769 -2.7209291 -8.223801 1.6307037 -0.2966648 8.34645 -1.9294393 1.6024601 16.231495 11.638594 -0.8557805 7.3657684 7.321581 6.301278 2.9762032 -7.9423394 -1.5822169 -4.730989 -1.0619702 -2.1493933 -6.9814186 -3.6785357 2.7264938 -3.0221553 -0.20799068 5.0593066 4.3468404 -0.8033593 2.019218 7.4354134 0.3387993 -5.9552164 2.2267232 -4.8655024 -7.782055 -15.592955 16.598124 8.983058 9.953315 -3.1131968 -10.691392 -2.6143851 1.457601 5.09506 -1.6395324 1.528581 1.6283832 13.632194 -6.8614163 -2.7103088 -6.9308867 -1.1796114 0.78173083 1.3794576 -0.2460322 7.3589616 0.132471 -4.2048435 -0.49869657 4.856084 -9.68488 -14.30297 -3.8925507 6.1546974 1.9504557 -0.9421818 -4.4648957 4.26791 1.2306561 -7.9662094 0.8087764 -2.3544242 -0.52714765 14.679954 -6.6554346 -1.2979951 -1.1022604 8.836677 11.604079 12.277146 -0.86189854 -11.300305 -6.5319324 10.605816 -16.796965 12.679852 11.450713 -9.811284 5.376915 3.3985689 1.4025061 -14.295004 6.206063 23.012175 11.070088 0.8511203 -6.4635425 13.651713 14.5505295 -7.3237305 -3.1200695 -2.6173306 8.184661 21.786264 -12.92364 -5.325767 7.5470233 -10.489036 1.4370699 13.999678 -1.2890898 -20.791996 2.7320695 -4.8170686 6.936311 16.329546 5.638208 7.7774444 -10.017697 -12.286982 2.3462582 -5.587564 -5.1222935 13.585614 -7.092266 23.569717 8.528466 -7.039911 -3.178793 3.5843854 7.656874 10.988047 -4.1882844 1.4505258 -0.2168425 12.023294 7.3317204 -4.350804 2.7882125 0.9994601 -2.688649 -16.004896 -3.5860815 3.9470477 -3.946639 -6.101639 2.821225 0.8204481 1.8207254 9.081295 3.9547744 3.225765 4.8127723 -9.460093 1.4901866 6.5933833 -0.86560166 -1.9063058 -2.8770862 -1.5193098 -9.47471 5.0371294 9.549666 -0.64975786 -1.4077512 -1.9564437 -1.6307851 4.5750904 6.327965 -1.8983567 5.87276 -2.4454594 -2.2533135 4.247502 3.068058 -3.2901664 3.7211943 2.8889465 -4.93047 1.2180082 -7.6939745 -8.097477 3.30684 -9.969227 -5.2170277 5.2813854 -2.7746139 3.0192344 -6.6794014 5.0060797 10.96492 4.2040777 -3.1352746 -5.3579583 -0.4760421 5.127688 0.03915952 -5.200125 -5.239849 0.92428625 -8.666078 -8.269212 -0.28021824 7.541221 -2.8601763 5.3645997 -2.157143 -4.319606 0.65971106 5.2567267 8.74356 1.3364894 2.9172318 -1.6019182 2.627009 4.147287 -12.701991 -0.67907876 -7.282193 -0.8930069 -10.15085 -3.1397583 4.39445 -7.376363 -0.41475874 1.5026643 2.2648575 4.5469313 3.8353908 3.8510637 -1.6986701 3.172231 15.488932 17.12874 5.4481783 5.00885 0.86191416 4.872374 0.8012056 -9.910589 -8.955027 -4.9247527 5.258173 11.911918 -8.717392 2.3776963 -4.136297 13.309603 3.721354 5.395259 -0.49371988 14.943148 -3.9598622 6.034295 -10.934422 2.278364 -4.5710955 7.4383783 6.969372	Delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside(2-) is an organic anion obtained by deprotonation of the malonyl carboxy as well as the 5- and 7-hydroxy groups of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-).
9878914	2.3649905 2.80437 0.5661541 -6.017779 1.0321829 -4.1936173 -2.3978028 4.5781946 -5.303573 2.6106265 4.738822 -8.548834 1.2626328 -3.1402233 -2.594326 -3.9650578 -2.1817036 3.250826 -7.684612 -0.39997095 -5.2867036 -3.6971726 -0.25740874 -10.214566 -2.0036564 6.1659255 0.40923938 6.4506197 -4.844827 -4.977904 1.066116 -4.1701617 -0.6029309 5.169674 5.2684016 4.634601 -4.7745657 10.51352 -2.119047 7.246781 -2.22245 -6.9914985 -0.39179224 -1.9986812 -8.456434 -0.33221114 -2.267375 2.300649 -0.810387 4.9488564 5.773863 2.9692261 3.5809002 4.4407377 3.3800082 -5.111466 2.2656803 -1.9812232 0.5297322 -2.913916 -2.29416 -9.086668 1.8820642 10.749811 3.7167077 1.0895202 0.13695356 0.46893492 1.5106642 -0.74787855 -0.46468675 -0.49295676 -4.6207438 3.882164 -2.1146386 -0.32924777 -0.46628928 3.8762143 0.89596283 2.6906567 -5.9285007 -1.4285262 -0.11423873 6.476293 2.1753786 -1.2583457 2.7832105 2.4243288 9.716104 -4.166069 1.276442 5.1445723 3.4290717 0.053666297 0.46917653 0.5510574 1.3957254 0.06412853 3.1131175 6.2781425 4.521683 3.6344888 -3.4412277 -0.45050168 -6.6545234 3.1805677 1.1994201 1.413928 1.8260709 6.6949296 -3.3484669 3.5400512 -6.9728103 -0.71937394 1.075472 -0.8355505 0.4297324 3.3866432 4.607838 7.8383284 8.203031 2.7755713 -6.1456227 0.005038157 2.006565 -10.585375 6.1759467 8.44004 1.9197623 3.603599 10.70932 -5.4190645 -3.5894952 3.8056602 4.918864 -2.3300507 3.1037579 3.0214944 11.132415 -1.1967989 -5.3735113 0.8555615 -0.21104306 3.9984298 8.794112 -12.5066185 -4.6281753 8.367749 -6.037164 1.138521 2.338101 -0.43770987 -5.5919127 2.7473211 -3.8914635 2.574907 4.8166814 8.203641 10.459828 -0.75101537 -7.330496 1.6825107 -4.5909314 -6.6585517 5.286388 0.2833569 5.024309 7.6165247 -3.4924064 4.909089 1.968702 7.1460323 -1.2333437 1.4814999 -2.438552 -1.4431572 11.170909 4.762829 -10.790942 -12.139801 2.0063949 1.0667218 -3.8848758 0.9398258 6.6204414 4.034683 -2.285387 1.0593022 4.515841 7.9075174 2.473417 10.247414 -2.0851557 -1.673346 -0.6676841 0.61259085 0.9197631 5.826868 4.1140385 0.8706789 -5.829772 -1.1975142 3.0629413 2.9975276 1.2599772 -6.1265817 1.3150637 0.8919295 0.76973057 0.80726004 -2.9100223 -1.2587374 3.8356395 -6.3018465 0.41529748 -0.22235957 -6.2675085 -0.8465958 6.7035575 -2.486136 -2.8856354 4.228061 -4.652991 3.6117241 -15.481167 2.243592 -4.1865735 0.079181045 -6.4140654 6.667716 0.19108738 2.6880322 -5.7789917 -4.179972 1.5084406 1.0815326 8.734502 -0.105009526 -2.1775668 0.8689246 -1.1893204 -1.7126728 3.2816231 -1.262054 2.174228 2.0123005 1.8547254 -2.0663686 -3.5166523 5.0748973 4.994713 -0.82198113 -1.4790955 1.8262743 0.6349458 -1.5934561 4.4481177 -5.5376396 -4.5130997 -2.6986713 1.0745655 -4.887737 -0.75992745 -3.113852 5.312559 0.35556167 1.0348722 -4.965089 6.1444435 -2.814655 -4.5827622 -3.7923763 1.2623142 2.0038662 1.0976237 7.2396054 -2.5560908 -2.9643917 5.112662 -3.8978455 -4.8393826 -1.2933077 -2.5237622 -1.4738076 7.35806 2.5820606 1.0143573 0.23647588 4.8844204 3.8628178 7.998219 2.0534716 4.8426614 -1.088283 1.6602523 -7.377154 4.405523 0.42529452 3.0566015 4.5086417	1-deoxy-3-dehydrosphinganine is a sphingoid consisting of 3-dehydrosphinganine in which the terminal hydroxy group is replaced by a hydrogen. It derives from a 3-dehydrosphinganine. It is a conjugate base of a 1-deoxy-3-dehydrosphinganine(1+).
6918313	-0.09657235 7.7310143 -3.625981 -3.9748552 2.793274 -7.4952984 -13.70944 6.340204 -4.947105 3.2283852 6.400737 -11.148605 -0.10385443 11.201608 1.9016237 -4.5600877 8.888856 4.3618226 -13.945498 6.8366404 -4.913687 -0.20081393 -5.8237143 -11.942821 0.71813095 0.19412297 -1.0826998 12.131459 -7.6489553 -6.4123087 -0.57061875 -1.337691 3.7331543 6.5259223 2.4613452 2.40975 2.9748409 7.548631 -0.534441 -1.6847482 -4.671213 -1.8735648 1.7397707 -5.407383 -3.6116214 -1.9144131 9.259362 -6.160332 -0.7082522 3.169066 8.4838295 1.3059332 4.0040994 3.1424155 -5.757991 -2.2903051 -5.550339 -7.068881 -6.6387286 -2.8763528 -0.90021706 -3.1573832 -1.9742808 5.1839294 -1.2870787 3.9511614 -2.0285048 1.0516007 -0.47500902 5.1210194 2.303422 1.1336296 -3.1876912 -0.49715784 -5.144968 -1.0644773 -3.002454 10.797198 11.299343 14.149215 -1.2144778 -6.161362 -0.023187265 6.742479 0.0004541129 -4.2852144 3.5358522 -0.3284751 12.847888 -4.823223 -3.734784 -5.769062 -3.87602 -0.28233787 -2.0313492 2.4092994 -3.4441848 -1.5145441 -8.310001 5.283991 -1.0328598 -6.0335827 -9.067618 -2.5148847 2.7590017 3.0683227 4.8904715 -6.031772 0.11156421 5.0641804 -1.7004951 -2.5198462 -5.051602 -1.5345701 14.591888 -7.3704658 3.733174 2.1919537 4.4306793 12.071009 3.8517988 -3.4560034 -7.8377514 0.90467465 9.342755 -10.601139 10.180802 9.834018 2.1248403 6.3314786 9.35959 -2.846501 -13.750919 7.162386 13.873101 3.2869527 -1.9037429 -5.4829593 4.872425 9.976557 -4.964189 -1.651819 4.76759 6.5566683 12.49042 -6.9983068 -6.7143703 7.721963 -12.21971 2.2229276 10.4462185 -3.9810658 -11.400181 1.1121516 -4.7971754 0.6075225 5.439224 3.2479923 3.5680532 -7.316563 -2.9397032 -1.6369674 -8.164249 -6.7418704 8.448851 -9.17134 14.029161 7.231222 -2.5848587 -4.752793 -4.8462005 -0.48335597 10.158459 -5.481986 4.5733743 -3.476996 5.2062397 0.78803766 -10.382054 -2.201884 11.267207 -1.3819861 -5.5358963 -2.800843 7.581336 -0.37710688 -7.73231 5.4461346 -0.17426752 3.283828 15.492801 -2.5134273 -1.4092288 -0.53835845 -9.998906 -1.1663896 2.226054 0.016952798 1.022936 -1.5944074 3.944012 -12.142693 1.8269765 1.3229502 0.32664004 1.8201249 2.8786232 -2.539721 6.7025304 5.785904 -1.6803205 9.389975 3.174916 -0.38882467 10.043129 1.5888127 -2.0205271 3.039986 -3.138058 -1.8217986 6.123978 -11.3874855 -9.769367 -8.393342 -11.61497 1.0068463 4.428871 -7.5925455 2.6989267 -1.7527051 -0.7722701 8.589351 1.5271344 -2.314928 -3.0580664 1.8324305 0.19264174 2.607173 2.4352582 -0.816882 4.9710045 -11.903637 -9.361151 -1.1636567 -2.5082576 -4.6627216 6.324726 2.2991245 -7.922421 5.4354925 8.469588 7.5112076 9.911051 0.38603118 -8.808257 2.5044098 6.831738 -10.594656 1.8898435 -13.509918 -1.6927652 -4.905646 -7.570779 4.864546 -7.473424 -1.5109257 -2.23425 0.65719223 3.9956267 4.8429766 1.2937387 -2.8773108 0.7305113 14.500809 16.545923 -5.7193184 1.6171503 5.924853 -4.706491 -3.4109972 -12.626969 -10.848245 -10.014102 5.6698833 5.682503 -5.210986 4.1289105 -1.709465 6.461749 -1.9360359 3.4699898 0.78333753 12.497101 -4.4017243 3.9134083 -7.8697457 2.4892194 0.880625 2.7870913 7.4632697	Vilazodone hydrochloride is a hydrochloride obtained by reaction of vilazodone with one equivalent of hydrochloric acid. Used for the treatment of major depressive disorder. It has a role as an antidepressant, a serotonin uptake inhibitor and a serotonergic agonist. It contains a vilazodone(1+).
56566	0.6889432 3.9912233 -1.1027151 -2.364198 0.31701833 -0.3492319 -5.294902 3.2826865 -6.854993 5.8277893 6.348304 -4.8891864 2.7271457 5.9453363 2.4173312 -3.8005223 5.1809893 -0.12591693 -8.682024 3.215665 -4.11473 -2.5632322 -2.7416885 -7.13715 -3.004975 0.9370918 0.23042183 7.3753047 -2.4454503 -4.8625226 0.30683365 -1.8357191 -1.7640679 3.5655239 4.706749 3.9438007 0.8348 7.581087 -0.682711 0.39571083 -1.7274098 -3.0640662 -0.56009376 -3.6335545 -1.2468556 -0.010740072 3.8739417 -3.6339555 -0.8505262 3.333799 5.7745624 -1.6462413 4.2615643 4.2735248 0.21983275 -0.9175421 -1.6699368 -2.2871983 -3.2163014 -0.90472764 -1.5121354 -1.5710964 -0.4213531 6.935632 1.6397216 2.1533103 0.5255737 -3.0125036 1.9321113 0.9288131 0.8388887 -0.58776224 -3.235061 2.0955808 -1.834666 0.7523214 -3.2565277 5.8197365 6.4241743 4.7313824 -0.92921597 -1.0065151 0.6400417 1.5211779 -0.11541723 -0.5516362 0.7420457 0.1768869 7.714961 -0.9357233 -1.2594581 2.39123 1.4754974 -0.5795541 -0.056333795 0.5992859 0.7199531 -1.5065213 0.9753177 2.067488 0.78711367 -2.7097645 -4.4250493 -1.5330693 -3.1175942 3.075484 2.9557707 -2.8614817 1.9887373 3.2905133 -3.4342926 -1.6763595 -8.476213 -2.6379347 0.94309044 -0.8709278 -0.2815975 3.510075 0.9112463 6.1259356 4.874423 -0.05276954 -2.4496539 -1.0009397 5.5948772 -9.619723 5.428409 3.1505373 -0.056522906 2.9012399 7.53187 -4.5601597 -7.6393704 4.971111 5.6994677 2.5244563 0.19247538 -2.9237423 5.6488223 3.5116181 -4.88632 1.1122193 -1.2866517 2.3652208 5.4670672 -7.5976815 -0.4619612 3.1142793 -5.9548674 2.1244977 3.3000603 -2.3484879 -9.121517 2.748215 -1.0470455 -1.1450366 2.878551 3.0920691 6.581397 -3.9562933 -4.6713486 1.8498701 -4.13866 -2.8380125 7.062981 0.14643772 4.429411 6.7427955 -2.4790893 1.4447582 2.3056269 3.1363456 3.021072 -1.0505512 0.5735625 -2.4226682 7.40449 1.566104 -6.272325 -2.6815908 4.510174 0.9083779 -4.1249537 -1.9605774 4.890676 -1.0624654 -6.0966415 3.128472 -0.43367624 0.684332 3.67401 2.6232939 -1.176302 1.4069741 -0.7629753 -0.30839774 1.4435693 0.25463092 1.4943554 1.7149369 -0.55821514 -5.6869 1.615298 1.5786029 -0.12042999 -1.5920132 -0.08764343 -1.5716528 1.3289291 1.9681083 -3.8794215 5.8011894 5.1385355 -2.800696 3.9561572 -0.67867637 -1.195082 0.18287358 2.1885943 -2.1171908 -0.19299886 -0.049649447 -4.9829664 2.3335195 -8.772937 1.4064206 2.761502 -1.2374654 1.4257729 -2.2230468 1.2109065 3.4338632 1.6016474 -4.2911286 1.526679 1.2568282 0.5406054 -1.9334415 -0.30669764 -0.31049442 0.66614413 -1.4686066 2.5717678 -2.496938 0.3372031 -0.48694295 2.8560627 -0.2100306 -2.997415 4.9638963 1.5100893 2.8439732 5.219644 -0.6574188 -1.4009039 -4.013808 4.082798 -5.363351 -0.5239115 -5.086553 1.8215985 -2.7793756 -4.4271317 -3.0554552 -1.3638368 1.7843965 2.6001253 -0.13010283 3.472864 3.430206 -0.40322438 -2.5979223 3.4607987 3.9717894 6.555294 -0.95208955 1.0126172 3.7489502 3.547662 -3.0157154 -8.297103 -4.196623 -6.602453 3.9088564 4.562462 -0.5935649 4.501955 -2.5735471 3.9861255 1.9351419 1.9720093 3.0796628 5.98859 -0.39865965 3.5866547 -2.7617962 1.4788888 3.5071216 1.4476165 4.0324016	3-allyl-2-[2-(diethylamino)ethoxy]benzaldehyde is a member of the class of benzaldehydes carrying 2-(diethylamino)ethoxy and allyl substituents at positions 2 and 3 respectively. It is a member of benzaldehydes, a tertiary amino compound, an aromatic ether and an olefinic compound.
6301	-0.76045096 3.812056 -3.5714612 -2.3200817 1.7201803 -2.8768291 -6.1580815 1.9231076 -0.1159925 -0.39654884 5.450618 -5.361582 -0.46925595 6.8895283 2.4879615 -0.3164339 2.5788536 -0.4600548 -9.699044 2.8338268 -3.9857788 -3.5333047 0.98096657 -3.135652 0.20431167 0.042901702 -1.1774019 5.42526 0.15911664 -2.6808393 -1.1006024 -0.98294884 4.843344 4.510138 0.33665842 4.4361725 1.4335985 1.5508069 1.6110746 -1.9736501 -1.2292641 -0.36743382 0.032614052 -5.4609313 -0.8180061 -1.4202598 6.047468 -4.4521728 0.9309379 3.4118967 3.4428668 0.25421652 4.5413775 3.7520373 0.75407004 2.2153165 -3.9461215 -3.2116764 -4.185106 -0.97422254 -0.4500791 0.30616152 0.55121124 1.812898 -2.2843914 0.42027447 0.7765665 3.908249 -2.1075385 3.0004475 1.7456303 1.5033619 -1.2152606 -1.8310992 -1.8668017 -0.9147413 -1.4938567 4.624723 7.3933015 5.2322493 1.5934741 -3.2803094 0.2940935 -0.4130252 -1.3697512 0.05065491 -0.70039904 0.26479238 5.4594207 -1.7276577 -1.3000276 -4.3575845 0.38052565 1.2250601 0.92100775 2.556872 -1.5856384 2.2306168 -4.65795 1.1662004 0.6110505 -3.737164 -5.5735407 -1.2296851 2.5878015 0.11217832 0.18157688 -0.7913555 1.222226 0.3318291 -2.550649 -3.0929177 -2.931163 -3.154536 4.108729 -2.6347778 2.8306704 1.3445525 -0.02526483 4.0357533 3.192875 -3.1577985 -4.8774514 -1.9518583 4.57909 -2.4260154 4.659194 1.6183646 -0.9475794 1.5624509 2.1644545 -0.45327842 -6.74826 2.6696725 6.039699 3.2016664 -0.78103936 -2.5939314 3.0103695 4.5785275 -0.94613814 -1.823495 -1.3342814 1.9290292 4.746718 -5.9408154 -2.8068602 2.8890407 -6.3129315 -0.40215582 5.1708093 -2.175172 -8.70745 1.0534707 -0.17073497 -0.07279 4.970423 0.36448818 -2.4217637 -5.0731435 0.7739343 -0.60204244 -4.561244 -2.3299296 3.0203125 -4.141961 8.439735 3.7644596 -2.1383357 -2.4157217 -1.9336259 -0.8881356 5.998852 -2.6521907 2.3397977 -2.7687457 2.2060146 -2.3339949 -1.8033231 1.2136492 3.3064034 0.19840118 -2.582241 -2.5583365 4.1251235 -0.29028133 -5.2709837 2.821134 -1.1775615 -0.63513416 6.427979 -0.3523354 -1.2582543 -1.5519409 -4.1207194 -2.1563303 0.53954804 -3.753856 -1.3255677 -2.1734746 2.8427515 -6.32658 2.644869 1.726612 -0.24048644 1.2507764 -1.4495863 -1.8271501 5.1327057 -0.03062591 -3.207777 6.388488 2.4982526 2.7705777 3.199814 1.0533433 -1.2830324 1.5006561 -2.675162 -1.330851 2.8894212 -8.710068 -4.217355 -1.4945871 -3.2605364 -0.8840314 4.8976674 -6.196181 2.690196 -3.8726404 3.3536386 6.215065 2.020246 -1.1425817 -2.222515 0.96390605 0.34194297 0.46992108 0.45772907 1.5728068 0.5242273 -5.6305485 -1.5852996 2.0654309 -1.2565401 -0.9682517 3.8302202 1.0784973 -3.0553203 -0.0002882406 0.6810264 3.463705 3.4114711 -1.5388747 -3.6558344 -1.5420388 2.3483343 -1.6302401 1.7073379 -4.906155 -0.025363296 -0.9729766 -4.010138 4.568469 -5.129314 -0.25336468 -1.8857044 0.30641764 0.38887605 3.4901278 2.7628686 -2.052032 1.0015717 5.917665 7.494736 -5.1637363 3.1982028 4.363984 -1.0436957 -0.39581677 -6.09293 -4.9656606 -2.320576 4.3291264 1.8754354 -1.0024275 3.0205204 -1.1139395 2.0693307 -1.7941016 0.5846858 2.5512867 2.74346 -4.0448627 2.3867881 -1.2596368 1.8184485 2.9541898 -1.1834675 0.82552266	Chlorquinaldol is a monohydroxyquinoline that is quinolin-8-ol which is substituted by a methyl group at position 2 and by chlorine at positions 5 and 7. An antifungal and antibacterial, it was formerly used for topical treatment of skin conditions and vaginal infections. It has a role as an antibacterial drug, an antiseptic drug and an antiprotozoal drug. It is an organochlorine compound and a monohydroxyquinoline.
53344594	-8.375495 4.2737317 0.049020514 -5.755846 -2.3344653 -12.89399 -10.707439 -4.1549115 -5.131667 0.9467632 16.22435 -17.396416 2.8716 21.556412 9.807638 0.88333076 2.632896 -0.64642954 -20.886364 12.358157 -8.144514 -5.4707046 2.2622132 -11.227836 -4.065957 0.40311784 -2.3266547 18.106565 -3.7530398 -3.084585 5.6767716 -6.2894425 3.5194154 7.958032 2.754475 7.1302834 -0.5618567 3.5995018 -0.20780307 -1.5732764 -2.033704 3.579412 -4.849547 -12.271698 2.4094286 -13.075709 11.300371 -8.515694 4.409918 12.064748 10.939841 -1.8632052 3.744737 5.8938575 1.0584449 1.8101561 -3.90375 -2.713723 -7.075601 -4.959998 -9.317516 -6.5771465 -3.2233896 11.569499 1.6412883 -5.731103 4.758299 0.28133312 0.69034827 4.7461033 1.4090935 4.145686 -3.604562 2.7099445 -4.6633973 -2.2852674 -12.133122 16.558445 10.360208 14.193033 -1.7875326 -4.8649936 -0.9439169 0.63929313 3.830651 -4.365136 -1.3577495 -5.228745 21.487543 -4.374152 -5.58305 -9.380072 1.5593648 -0.7004857 5.105381 7.299571 2.9786148 3.9182396 -6.2876143 0.11836943 3.4540029 -9.542325 -10.265501 -6.9489017 4.569243 3.4669826 -0.58308184 -9.411423 2.932316 3.9876254 -5.885867 -9.200135 -11.94709 -1.1124557 10.03522 -3.7560456 3.749221 2.2329245 2.5112448 5.778073 6.7602186 1.3853266 -7.205626 1.296551 12.356777 -15.532299 11.584488 12.333243 -7.375349 1.3084829 8.974336 0.9858592 -15.352217 2.7012887 12.677871 5.5453024 -3.9049935 -2.8318431 9.186471 6.063545 -9.6293545 -2.4431736 -5.0028806 5.0297766 16.170767 -17.29379 -1.3144506 -0.14269485 -8.328782 4.571567 9.347768 -4.8835855 -23.342243 6.396401 -2.9645452 5.898713 9.006084 3.0741255 4.6646686 -11.673802 -8.615949 0.69879276 -2.8132534 -7.845107 14.069049 -4.9636507 16.360373 9.850423 -4.2942195 -3.7357936 1.233122 6.6027966 6.6257925 -1.7677585 2.3497252 -5.4346848 10.38685 6.901936 -12.74569 -5.949447 8.229147 -0.7478377 -9.988711 -3.0559325 10.092196 -2.761511 -9.975884 7.567156 2.4627652 7.0500584 4.7996445 -0.3916465 2.329571 -5.2410355 -4.8732467 -0.69782454 3.6832178 -3.0401816 1.2990546 -2.823689 4.2459836 -6.2519946 5.857148 4.93448 1.7326343 -1.2612426 -3.2430055 -0.8630217 7.5818114 4.468719 -1.7670646 4.895325 0.020688638 0.04191032 3.6936376 3.9727595 -5.1764116 10.459532 2.298865 -3.567518 6.2164817 -13.3545265 -8.30023 0.62880105 -14.975062 -1.973996 10.629918 -1.9999679 -2.8603437 -2.4534976 6.5199666 17.189503 -1.0594031 -8.066025 1.2760143 0.8222223 -2.4483283 1.2957562 -1.6588576 -0.978629 -0.83646214 -3.6063337 0.1746669 -2.8798037 4.7512493 -2.0283277 1.6980605 -3.198111 -5.960653 2.5292275 -0.8050571 9.502629 8.265706 2.210824 -7.235044 -2.2098851 1.604759 -7.1322994 1.5842432 -3.9688935 -2.0398183 -7.274786 -7.1065454 6.5758805 -7.2083373 2.2768826 -2.4010217 2.2920353 1.7923968 4.800357 4.0901303 -8.938405 -2.002477 10.41509 18.799448 -5.661706 8.102852 8.152535 5.115822 -1.5480486 -15.175597 -9.087276 -14.121261 14.358287 15.1728115 -4.368813 6.4974585 1.2586734 9.643878 -1.6098261 4.2483063 2.9013188 13.458013 -10.980675 1.4449714 -8.567078 -3.2785556 -2.3560157 2.0396562 9.287298	(+)-(7''S,8S,8'R,8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol is a neolignan isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a neolignan, a member of phenols and a dimethoxybenzene.
70698366	-0.68688136 3.7785943 -2.6686835 -5.581338 -0.8386305 -7.4375277 -3.8480523 3.9507732 -0.9920643 0.7274341 8.220235 -10.662763 1.8634702 8.611945 4.678151 -2.0902014 5.6292143 3.1345537 -12.269069 2.3583565 -3.2515998 -8.949925 2.2291412 -8.0252905 2.2564988 0.32706392 0.44858545 9.412009 -4.211727 -5.3158774 -1.6104465 -2.7295432 3.1925118 5.657373 1.6096087 6.14559 -1.5374298 4.560111 1.1395947 0.633629 -1.4293418 -2.4478161 -0.902568 -9.367436 -0.022141725 -0.6401012 6.9699793 -2.785584 1.8669798 7.389066 7.203284 0.93295634 3.6105165 7.3886476 -1.755519 1.3432744 -6.52935 -5.71407 -1.7115983 -1.9315808 -4.202116 -3.993303 -2.4574673 2.3659136 -1.1743965 -0.6940961 3.00964 4.0516825 -2.7648485 7.3020306 5.475149 -1.3968326 -2.18911 -0.34142798 -3.5220542 -6.142801 -7.3298235 10.746547 10.957026 10.125461 -0.66410804 -5.5876617 -0.9410881 2.933792 1.554887 -1.0722305 -0.38072705 -2.5068052 11.384473 -4.911773 -0.93783283 -2.419143 -0.98966604 -0.054653518 0.86188245 3.452603 3.5673273 0.50346816 -3.9405122 2.2202652 1.3097908 -7.5326157 -9.971581 -2.388089 3.5714538 0.49074692 -0.7701311 -2.608828 1.5784798 0.20626517 -4.93252 -2.1569192 -3.8602192 -0.41338784 6.9746304 -2.6482801 1.362916 -1.695825 4.172701 9.475289 8.014326 -0.6388203 -7.0221353 -2.8967402 8.447966 -7.8052692 7.659443 6.9694843 -2.6388347 3.2700946 6.2884192 -1.0938993 -10.477001 0.003342718 12.918215 6.3611608 -0.1657979 -2.8476493 8.384954 9.560348 -5.8009334 -2.1678228 -5.441918 5.2072096 10.400075 -9.470305 -4.700078 2.1711304 -7.532586 1.6108955 8.93512 -2.450821 -17.875683 3.513859 -3.4366548 1.5156181 9.086651 3.3688533 -0.3746206 -7.424516 -4.683646 2.0202892 -3.2186627 -3.9371169 9.3895855 -5.372317 11.055838 5.8099957 -3.9403946 -4.159752 -0.42530888 3.5759833 5.9693613 -2.5731227 -0.49483967 -1.4065704 7.114739 2.2864895 -3.9690485 1.9749382 4.8025494 -2.7118979 -9.784241 -4.1290355 3.5401556 -2.3132672 -7.679818 6.829883 0.19250783 3.2445464 3.172235 4.853268 1.1673276 0.7385666 -9.110679 -2.325483 5.2611957 -2.1468906 -0.86688495 -1.138952 -0.4686755 -9.816346 2.7216475 4.0488796 -1.5740786 -0.6063936 -0.34712386 -3.5102217 5.1200085 1.7542398 -1.363628 8.873763 2.1767306 -0.97456443 4.75074 -1.0898297 -1.738723 3.4904687 1.787215 -2.7769432 0.970741 -4.660389 -5.7956676 0.91900843 -10.400817 -0.69367343 6.2212715 -4.4824147 0.72732097 -6.2195888 5.46221 9.053243 2.1528966 -4.508326 -2.541129 -0.0088239005 0.16948012 -0.1540391 2.0167537 -3.3668869 -0.59491956 -7.3253474 -6.275769 -0.014752492 2.8602495 -3.8620193 4.787361 -0.017155185 -2.2764468 1.3782876 4.397598 6.1722374 2.453897 0.5672778 -2.7786336 -2.5913222 4.7013903 -5.900081 1.3029174 -7.788068 2.3192225 -9.819282 -5.7426047 2.4787488 -4.1808715 1.8805101 2.428932 0.5820056 2.580981 2.6796203 2.762347 -2.7890282 1.9528364 13.203154 8.51688 0.7816467 3.941167 3.1218793 3.340323 -3.0520911 -11.373525 -6.302573 -5.265012 5.670431 8.954871 -5.208488 3.145817 -0.4609329 8.826709 2.6160326 2.554483 1.9388914 7.294209 -2.3238199 3.1519887 -7.6612945 6.3148704 -1.3500571 3.5292497 7.1510873	Norsolorinate(1-) is an organic anion obtained by selective deprotonation of the 2-hydroxy group of norsolorinic acid. It is a conjugate base of a norsolorinic acid. It is a conjugate acid of a norsolorinate(2-).
441699	-3.6320472 5.683026 1.1500595 -3.769229 1.5755789 -17.394333 -5.082455 1.5508375 3.6511853 2.026501 7.5485015 -11.236806 -2.7162774 16.021074 11.450534 0.47147787 7.845404 -3.0195088 -22.77223 9.865776 -5.782666 -12.491935 -1.4733994 -9.559965 -0.733793 1.2159066 -0.032480888 10.438253 -1.9479625 -3.2241056 0.48988643 -0.91487604 6.5101004 6.82128 6.4885526 3.6206644 -1.8028046 5.7068853 2.2863002 -2.9059207 -7.324202 1.8594205 -1.5539694 -6.936798 2.700173 -1.1949522 8.4889345 -1.6722699 2.5423932 17.441673 8.738417 -0.3856978 6.6126127 4.0348277 3.915846 3.3815773 -9.679692 0.49897662 -3.815667 -1.8836864 -3.0117216 -6.573385 -2.383328 3.358316 -2.30638 -2.5927866 2.2422147 3.2903163 -3.6445837 1.1717181 5.670867 1.094838 -3.518061 3.0686464 -3.150251 -7.279211 -13.613893 16.17439 8.637741 7.6950173 -0.69244355 -7.8679705 -2.2753112 0.19109204 3.2569606 -2.0481617 3.3197763 -2.3344033 13.717846 -6.0726213 -0.88579607 -9.268168 -1.0264806 0.0064588413 3.074688 -0.5540571 5.176231 2.7150862 -6.7139006 -0.1289157 5.2661996 -8.455402 -14.210009 -2.9671268 10.401101 2.8570435 -1.3762652 -2.129344 4.596006 -2.0954883 -8.2532 0.5249695 -0.33111897 -1.8417195 15.489667 -9.66739 -0.40051514 0.41602713 7.1684995 11.053285 9.223088 1.2078867 -11.423791 -4.123876 10.883651 -14.767024 9.4974785 10.387774 -11.167029 3.9680393 0.96015805 3.1169384 -13.107698 3.6374953 20.61984 9.3043995 -0.071269125 -7.7591276 10.7911825 13.003395 -7.7937016 -1.8814086 -0.10477494 6.3309584 20.78341 -10.790652 -4.9185724 5.842934 -11.7567835 2.7269354 14.2629595 -1.9707925 -19.10965 4.4096875 -4.740158 7.652019 14.099285 4.7322927 5.8838415 -10.580291 -9.057643 1.2601211 -3.7866857 -3.95581 12.278559 -3.9189692 22.763384 6.396813 -3.9847128 -5.2491326 2.4474745 6.9483347 11.076688 -4.4559746 1.595228 0.4441897 9.661761 4.9618554 -5.79068 3.6603596 -0.44661087 -2.2546895 -14.475901 -4.046878 5.1994863 -4.039542 -3.893898 -0.7926195 -0.17616451 1.853043 8.263652 0.9540151 1.9247028 3.794838 -8.429791 2.7293026 5.01869 -2.4263055 -1.3840723 -2.605465 3.9784393 -9.837123 5.5948467 6.3773394 0.7459021 -1.70959 -4.09029 -1.1701828 5.444155 5.459232 -0.95696735 6.5949163 -3.6545532 -1.7208298 2.0759406 3.7309682 -2.2362769 5.575736 1.6796156 -7.6326675 1.4633459 -9.626917 -5.497611 1.8999939 -7.1221623 -5.906235 3.6730845 -2.571198 3.8076975 -4.4550443 4.8207474 10.429028 4.729921 -0.9164884 -6.480738 -0.8909344 1.5085702 2.1304164 -5.5251875 -5.2118526 -0.5848841 -8.0097 -5.6656537 -0.08408407 6.5685 -0.24477346 2.5624464 -3.962393 -2.9832034 1.7878795 1.5484335 8.519647 0.6178062 4.6665034 -0.82580024 3.0812182 2.4510155 -12.761055 -1.362302 -4.7270155 -3.6494217 -7.9086185 -3.7564533 4.658231 -8.041704 -1.5112422 2.6270754 2.440686 3.7339506 5.319433 4.2216554 -2.8419225 -1.4005798 13.098094 15.573824 4.1741114 4.432738 3.442348 6.1504974 2.2358115 -7.5664024 -9.138846 -3.9520226 5.940965 10.613376 -9.304099 2.2167645 -2.9494925 12.446989 3.5881774 1.4272457 -1.0431758 13.755107 -2.344149 4.628946 -9.622243 3.10046 -5.59567 6.4150753 4.7084303	Cyanidin 3-O-beta-D-galactoside is an anthocyanin cation that is cyanidin(1+) carrying a single beta-D-galactosyl substituent at position 3. It has a role as a plant metabolite and a food component. It is a beta-D-galactoside, an anthocyanin cation and a monosaccharide derivative. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-beta-D-galactoside betaine.
71581122	2.7840304 9.94779 0.69557846 -19.273643 0.49591225 -19.715477 0.6645705 9.243681 -1.860365 6.3172317 5.140233 -27.17173 -5.056319 9.707342 -1.7033411 -8.519641 -4.672148 -4.820181 -24.85948 7.870903 -22.39442 -14.903081 -12.837349 -22.03389 -16.320614 9.680812 3.8922894 26.838177 -10.542123 -13.009608 1.9502751 -6.215387 -7.1940236 17.031378 27.447447 10.401714 -8.542915 16.406786 -10.878241 8.482136 -5.6618786 -12.459539 -5.86888 -9.796439 -24.157598 -0.9354433 -0.2864716 8.977588 0.27045518 23.2955 14.813403 -0.43260574 10.755574 6.5694733 16.172752 -10.5090275 3.9269927 2.494464 -3.4363198 -9.406194 -3.3271534 -26.075373 13.266326 28.135473 0.06543667 6.9675713 9.222218 0.52331626 4.016469 -6.401468 -1.1669778 8.805314 -20.568209 8.105881 -7.6450267 -0.46492457 -15.737642 20.858034 4.905226 11.243746 -16.599976 0.14273705 -3.2562103 10.636715 4.907621 -7.931027 17.25369 6.730378 33.668854 -7.2103343 -2.4809628 2.1517873 4.879384 -4.249896 -2.5017104 7.391856 3.3370414 4.358151 3.303102 10.537851 11.701961 10.323574 -13.790092 -5.815782 -6.428302 5.757528 -5.2542934 4.7704945 0.30378747 19.554792 -16.953888 -1.8733361 -17.267096 0.04550907 7.4316845 -6.3260384 -3.0508711 9.3320465 13.996611 22.511797 22.065313 9.858066 -18.516602 3.9499218 1.464635 -32.023785 26.520782 28.749489 -9.935046 8.243547 26.237217 -8.093811 -18.51048 14.335018 17.868177 -3.3889866 2.6422002 5.2748556 34.9815 0.8311988 -16.642965 1.1904752 0.008065879 10.653046 23.365492 -31.3626 -7.9784765 20.088768 -19.63191 3.1833153 4.6111803 -1.388839 -23.426052 12.721677 0.63632923 -1.0485467 16.531195 22.037895 27.230356 -3.4627204 -19.636227 5.13807 -12.371086 -17.482841 6.2909436 -3.3623316 23.97753 13.859046 -14.939015 5.480817 9.031462 25.85374 -2.7807455 1.3200042 -8.780082 -11.845651 25.97951 18.940996 -23.76081 -30.530336 1.7374314 3.510771 -10.083522 3.6116753 13.149332 8.217547 1.265414 4.202569 9.297626 17.570744 8.537385 28.340122 -5.666996 -6.8397274 -0.10331965 0.4506622 1.1537702 10.007654 4.80355 4.0029845 -8.646013 1.7103248 10.469217 17.934267 5.703472 -7.690883 2.188381 -0.5636325 7.195391 8.889639 -2.629471 -8.043436 -8.870788 -11.207677 -10.739347 4.90649 -6.5533557 4.895622 18.210512 -5.9427924 -7.0781784 0.8865619 -9.262422 9.045991 -31.497498 -4.381502 -13.782867 5.3937116 -7.36543 14.400188 5.1518865 6.346719 -9.223376 -9.519293 11.189541 -2.9949422 23.008509 -2.2000585 -8.358625 -3.8015003 -7.6294 3.855682 6.807428 -7.467992 15.0246525 6.7391453 -3.4642377 -8.812467 -8.401273 2.4992783 9.241908 1.033064 2.0609846 9.2528105 2.2206519 0.33518496 6.6175637 -14.847708 -8.0406065 6.7329803 0.3664449 -5.620148 -0.5546091 -0.81088036 17.998812 6.34804 7.9245567 -0.7580353 13.015191 -6.898154 -3.6795568 -9.756982 1.3068081 -0.89099216 23.53687 17.993755 1.6951935 -5.745274 10.835624 -2.8709908 -9.219658 -2.2555046 -7.128635 1.3810039 22.05663 -1.2338185 -8.016358 -7.0256267 13.574158 7.3948455 14.651615 6.4186125 20.313366 -12.983653 -0.78333116 -28.048569 -0.62905574 1.4749866 6.746923 10.248736	1-archaetidyl-D-myo-inositol(1-) is an ionic phospholipid that is the conjugate base of 1-archaetidyl-D-myo-inositol, obtained by deprotonation of the phosphate OH group. It is a conjugate base of a 1-archaetidyl-D-myo-inositol.
9548851	0.22389896 1.0726209 0.14851615 0.3375181 -1.276147 0.3581467 1.1840813 -0.35276392 -0.83239716 1.1615531 1.2335443 -0.19195026 1.1400049 -0.15583684 1.1645507 -0.98938066 -0.6315385 -0.79301775 -1.2418256 1.6677912 -1.1898854 -0.12509386 -1.660533 -1.1022112 -1.1407982 1.6024888 -0.05084181 1.4353074 -0.05723141 -1.8966699 -1.8646567 -0.3097176 0.44985047 1.8468508 1.2806493 -0.06955832 -0.9480746 0.29324436 1.24963 0.2875116 -0.6516115 -0.9149328 1.3613374 0.93432426 -0.78889847 -0.14427441 1.5036513 -1.3240865 -1.1464443 -0.598862 1.6119852 -0.69067323 0.8604796 1.2205871 1.8084033 0.26567987 0.19851586 -0.52972025 -0.1892065 -0.022975262 -0.484765 -1.1484597 -0.32570434 1.7946923 -0.9792588 0.85706675 0.078985244 0.0022976901 -1.2561226 -0.39727786 0.102605775 0.6353202 -0.58618164 -0.6804766 -0.6117659 0.26583737 -0.93631065 0.5634426 -0.5259132 0.3385586 -0.7940622 0.25143647 0.073751144 0.5767455 0.12876792 -0.5304138 -0.72808224 -0.19227332 0.6620212 -0.24893641 -0.5619162 -0.20870729 0.20603752 0.109684624 -0.33511147 -0.22510143 0.82202476 -0.97708064 -0.14539064 0.347322 0.63400733 0.46644703 0.13301513 0.30514914 0.14426234 -0.44143072 0.3479991 0.39225137 -0.28636694 1.0656301 -0.15429054 0.109260954 -0.1968788 0.53068495 -0.85234225 0.6710553 -0.2733178 -0.8746023 0.9587377 0.5036715 -0.47262353 -0.28747037 -0.4009467 0.372757 -0.31866893 -0.47585416 0.91280055 0.6780156 -0.011267737 0.16730043 1.0446069 -0.67672884 -0.83592474 0.97178364 0.5262243 0.633869 0.30964023 -0.3934559 0.666637 0.57290506 0.540713 1.3993173 0.18026435 1.0253443 2.1924417 -0.5356883 -1.0215303 1.5235413 0.42232698 0.5356132 0.63819265 0.067294784 -1.0311567 0.26843745 -0.73236394 0.3838696 -0.6250466 0.44675153 -0.4114954 -0.96191233 -0.88445884 0.37368748 -0.5036394 0.37017977 -0.08280838 -1.8695779 1.9641961 1.5202483 -0.75420284 0.7038357 -0.6390195 -0.2742586 0.17448682 0.27655178 0.7390467 -0.30048075 1.0466458 0.03370186 0.8790573 -0.15818325 0.22910914 -0.23955838 -0.49630246 -0.6090094 -0.27812898 1.0483489 -1.7770511 0.10610845 0.3929176 0.48744208 0.8688868 1.4800004 0.18867713 -0.7197958 -0.5042 0.3535507 0.0401593 -0.43299785 1.4115618 -0.29997963 0.18944664 -1.1161218 1.0404083 1.1746553 0.0025695413 0.0059923083 -0.24680074 -0.91676724 0.45345795 -0.10212703 -0.30813095 1.0091518 0.61654824 0.1703324 1.8913118 0.6033036 -1.123203 1.2298912 0.4994322 1.7266941 1.0783451 -1.1031665 0.32079488 0.44055545 -2.0308263 -0.15183936 0.308594 -1.0980041 -0.055242807 -0.022658214 1.4244725 1.4560457 0.47359413 0.045069844 0.017528959 -0.030514874 0.13102119 0.79698527 0.7468422 0.314758 1.098608 -1.5506451 -0.44581735 0.2564326 -0.7178364 -0.33676624 1.3451113 -0.69692945 -1.114367 -0.38560516 0.4385219 -0.33682963 1.7061546 0.76748824 0.08968822 0.3957264 0.43453056 -1.0204458 -0.33910367 -0.5361903 0.23224336 0.28987175 -1.9395324 -0.35937068 0.20702879 -0.22122535 1.3541067 -0.38477516 2.1553068 0.5701699 -0.5882768 -0.012278996 1.3743951 1.7840494 1.2436206 -1.0414004 0.8614943 0.1980214 -0.09660448 -1.6926432 0.4940313 -0.8673409 -0.8006509 1.1329477 1.2954208 -0.44215354 -0.54138064 0.6601362 0.2756044 1.0861071 1.5185356 -0.2026802 0.68498313 -0.76038486 1.4021409 -0.5441143 0.23331398 0.52684987 0.84263116 -0.93274856	Disulfanediolate(1-) is a sulfur oxoanion and an inorganic disulfide. It is a conjugate base of a disulfanediol. It is a conjugate acid of a disulfanediolate(2-).
167909	1.8395975 6.879147 0.45678005 -2.6613739 0.7115307 -7.673156 -5.445216 3.4821548 -0.39930892 2.8603182 7.963211 -5.5976853 0.55255747 2.3621562 1.4875958 -1.2321476 -2.160348 -0.23165458 -4.6512704 2.8507915 -5.3569994 -5.235615 -0.5165098 -4.0669503 -3.485699 -0.34288505 -0.75464576 2.9483514 -2.014053 -2.97924 -3.3061962 -2.4729528 2.0425766 0.914163 -0.04061327 4.7728434 -0.6262569 4.0952415 0.8162096 2.9445813 -2.5158014 -2.487302 -0.45376253 -0.74190766 0.82716656 2.1897013 5.8065863 -2.9240408 -3.6173244 -0.6324297 6.168768 -1.5282018 2.1319292 4.1571584 1.0567849 -1.9097059 -0.11842072 -2.099791 -5.044559 1.3008623 1.4070865 0.18652868 -0.75419307 -2.6547604 1.3360188 2.7895832 3.5796285 3.2252274 -0.5656845 0.68977743 1.5066904 -3.3283193 1.4842218 1.4545938 -2.3688648 -4.499593 -1.3900403 2.88912 8.349748 0.10794881 0.24184659 -6.8150225 -2.173795 -0.80740654 1.8795339 -3.6156945 -1.4089017 1.7537341 2.6322882 1.8332893 -0.48870638 -1.2763597 -0.73075134 0.3762828 -1.6679069 1.6829528 3.933802 -3.4605594 -3.081643 0.95232475 -1.4701993 -0.13943428 -2.618672 -1.6882418 -2.1671202 -1.2336215 0.7175812 -4.2369804 4.603004 -0.36614373 -6.2713056 -1.0234926 -0.5169256 0.31649876 2.375232 -1.4939944 -4.084401 -1.6264592 1.3369585 3.9114554 4.4523053 -1.0952766 -4.645302 -6.934929 5.636428 -2.046707 3.3639936 4.486423 -1.1163135 0.2710209 -1.7203885 -4.3438993 -4.2621665 1.7353944 0.81747174 3.9853096 1.7483025 -7.9268794 4.2621017 1.735617 2.8983176 -0.867027 -1.7877553 3.6152554 7.14294 -2.099255 0.0758381 6.513952 -0.8433554 -0.36329812 4.149682 -2.3956392 -4.8948913 -3.1056576 1.1010479 1.0403279 3.4263084 0.39415514 -1.3800781 0.2718923 -2.681693 0.532272 -3.7004797 0.44711477 3.4261265 -2.8772805 5.218083 3.4827304 -5.6369567 -4.894472 2.9188523 1.5726646 4.274838 -5.067985 4.5160804 -1.2960935 8.208215 2.817255 -2.3252125 1.9885029 1.9967343 -0.48606384 -5.5642977 -2.602798 -0.86416954 1.4137391 -5.2307534 3.4013753 0.23823826 -0.5806965 3.9336631 2.9548178 -1.3645887 -1.4053705 -8.755637 -0.9053703 2.6149535 -1.6507976 -2.1070712 -1.1976435 -4.0708838 -5.5898223 3.0249968 3.0599005 0.421726 -0.62688756 1.8314629 -1.6820976 3.6294584 4.6184506 -3.3421798 4.6188297 -0.7124634 2.9778824 2.118464 -2.8563929 -0.3851158 0.26385963 -1.050839 -1.1064403 1.3764274 -3.5326679 -3.8803236 -2.585893 -1.3209258 -1.4727889 10.556626 -5.662295 2.2400892 -5.6083155 0.23574889 6.781467 2.5257154 0.60218656 0.74762774 0.0010588914 -4.7216015 1.9136574 3.2969182 1.0600668 2.82958 -4.876293 -3.688667 1.2161403 1.9351696 -1.6908985 5.5803914 1.4325768 -3.6553104 3.170944 -0.6025783 5.7183867 5.90471 -2.6089404 -6.140812 -3.4965177 3.671072 -4.463222 1.3382488 -6.6851554 2.866989 -2.921623 0.4895724 2.9206707 -3.7890573 -1.2370981 -1.0285281 2.471201 2.437299 3.207042 2.6805634 1.4707223 5.111345 7.4953365 8.583613 -2.516522 6.618068 1.1423497 2.5492342 -0.66605884 -5.9246793 -3.9749703 -3.7822113 2.6844275 4.282022 -2.5799923 1.6751014 -0.8344066 1.4190729 0.17522845 5.858124 3.2752478 2.4554467 -3.924781 6.1647067 -0.01609327 0.0007472951 -0.33752507 2.8033624 1.9940366	2,4-dinitrophenol(1-) is a phenolate anion obtained from 2,4-dinitrophenol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 2,4-dinitrophenol.
25202986	-1.0433108 2.9035816 0.10098958 -5.1747365 -0.80341727 -4.653044 -0.038805634 2.606283 -1.9778192 0.45592022 2.2073526 -4.9886255 -0.46913388 -1.5097554 -1.5589461 -2.3431556 -0.7890887 -0.95756006 -6.284855 3.4854977 -4.500299 -4.6483717 -2.5266645 -4.3302116 -1.4984341 1.8683642 1.7816648 1.5304145 -2.0082443 -4.5294147 0.8779479 -2.8797984 0.5809336 4.181635 3.258551 3.308427 -1.5774233 3.8633463 0.25909597 4.092569 -1.3555006 -0.78291726 -1.5208327 -1.3788116 -4.887044 0.38855207 -0.59891504 2.3380747 -1.9415761 4.901393 2.8683522 1.1664753 1.0571758 2.0854025 2.9359148 -0.32454252 1.9587845 0.85653096 -0.3086888 -2.2799175 -0.65127516 -3.6359384 4.7082963 4.5954995 -2.9712968 2.609673 3.1180193 1.7929702 -0.18058293 1.0957102 0.1676153 3.3141346 -4.198149 -0.1753271 -3.0976546 -1.0435783 -2.4215283 1.4879566 0.29142243 3.7152245 -4.6639 -2.238007 -1.0900809 3.0185401 3.1100214 -2.1833727 0.62253416 2.8767695 4.8641214 -0.123184845 -0.8248492 0.5256821 -0.6937339 2.8292055 0.11334562 1.8321147 0.700843 0.3846358 -1.9024104 1.0210382 2.4011724 1.2106242 -2.4334369 -2.395088 -1.1754313 -1.4283501 -1.6379555 0.89466745 -0.6673061 1.9712498 -2.6919503 -2.0981803 -4.0065613 0.079568036 0.7507076 -1.5711288 0.69430536 3.0025141 1.268901 3.9507287 1.7270055 0.7334444 -3.8076017 -0.40079856 1.2757409 -3.3923361 5.4149413 5.4832234 -1.1676064 0.87328714 5.2824707 0.64488435 -3.294527 3.7613463 3.9770672 -0.5472287 -1.501929 0.2679804 8.906535 -0.28144965 -1.6702112 0.053338528 0.88451123 3.5181215 6.1761065 -7.1578703 -2.2229 4.0967007 -3.6376097 1.3176913 1.6794155 -0.7714553 -4.572326 2.0563574 -0.4428155 0.535713 4.967834 3.3094106 4.9362383 -1.9754966 -5.2885056 -0.1341064 -1.9660326 -3.5632017 1.4125364 -3.0745642 6.697747 2.6116595 -2.7396052 0.9964859 -0.0714816 3.3621168 1.4604591 0.13490677 -1.2881672 -1.7493387 7.7751417 5.1708255 -5.8159657 -6.943443 2.4574366 -1.5695937 -3.8088608 2.2194445 4.0047145 2.4815567 -1.0478679 0.69629526 2.053392 3.1027637 4.1917105 4.6393237 0.67195773 -2.686903 -1.1941954 0.4052458 1.3517402 2.569203 1.4315165 -1.2169253 -3.0814974 -1.1624824 1.8793648 3.1669993 -0.39901996 -1.7888056 1.6100448 1.180325 1.8462073 2.1657503 0.8146458 0.26929182 -0.2636158 -0.98675185 0.9885752 1.8218336 -4.035822 -0.086024076 3.6145291 -0.15647988 -0.9703407 2.0773115 -2.8258903 3.116398 -6.473864 0.5738113 -2.3417163 2.3549507 -3.7452588 2.8552284 0.42250788 2.194981 -4.139898 -2.7210774 1.7872024 0.8426719 3.002975 0.21664602 -1.63378 -0.50207996 0.79190576 0.30082494 0.73457825 -0.7926563 2.185912 -1.6790633 -1.2004936 -1.5065588 -2.4317565 1.355442 4.1506257 1.6952932 -0.38559628 1.5992157 -0.9074881 -1.0792562 4.2443247 -3.1306489 0.3319791 0.10987589 -0.07916772 -3.898411 -0.21907894 0.21341223 2.0599954 0.62392133 2.754993 1.2628088 3.810834 -2.6386821 -1.6456136 -0.0364489 1.714962 1.9669216 4.5770426 1.1549882 -0.77418834 -0.5757178 -0.35426122 -0.9644902 -3.7833288 0.3495386 0.55957335 1.0459661 5.317142 -1.2255698 0.21946147 0.8510334 3.4574041 -0.16649073 6.2229023 -1.6949066 4.068935 -2.8963478 -1.0377498 -5.8434043 0.26233095 0.28250498 3.0827057 2.2923424	N-(gamma-L-glutamyl)-L-alaninol is a N(5)-alkylglutamine obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-alaninol. It has a role as a bacterial metabolite. It derives from a (S)-2-aminopropan-1-ol. It is a tautomer of a N-(gamma-L-glutamyl)-L-alaninol zwitterion.
61444	2.040265 2.3525589 -2.5113637 1.5519235 -0.6874666 -1.5134833 0.59836316 -0.16218427 0.8914634 2.5795352 4.160658 -4.029035 -2.6189184 1.6610491 -0.040958554 -5.179322 -1.637747 -1.9172046 -3.0063496 2.4912148 -4.005317 2.4389946 -1.5066968 1.3199201 -0.5105978 -0.3365854 -0.031148344 -0.9008187 -2.591806 -0.39013454 -2.2446053 -1.7340461 -0.19220507 2.3775978 0.74007 -0.36624426 -0.9301481 3.650419 -0.5239947 3.7646637 -1.7686275 -2.6181502 -2.150917 1.6498146 -0.11237405 1.6162771 4.9841404 -5.996641 -4.393675 -1.138603 2.7448661 1.4914932 4.6358404 3.656551 1.9689827 3.9689338 -1.5023142 1.102305 -3.9324422 -1.5542952 5.856115 -1.2451942 -0.636721 -0.55707085 -2.2885365 0.9155311 1.8707035 5.5218754 -1.5642699 0.62861997 1.5474292 -3.6341782 -2.6997547 -1.9242218 0.66656744 -3.4277556 -0.19523287 0.3468247 6.7940836 4.138812 0.9247222 -3.8779235 -5.2599263 2.0666003 -1.8465211 -3.8269787 -0.17788476 4.889448 2.800047 2.978809 -0.85270685 -1.4080794 -4.784493 0.4566716 -4.2315907 3.2153628 6.3761015 -1.6906317 0.17011203 1.8763586 1.4559526 -1.5801085 -5.3194294 1.7485 -0.78206456 -1.9351432 0.31813854 1.3359982 2.3433576 -2.0175638 -5.7433143 2.8322158 5.157773 -0.57667494 4.125537 1.7433784 -0.48765206 -3.7178621 -2.239005 2.0001862 4.6996784 -2.1485813 -4.78977 -2.2227292 -0.9481062 0.75483286 2.7899113 -0.913813 -0.22322024 1.7835304 0.27849045 0.2359308 0.4615517 -0.25891656 0.50988007 -1.1494089 7.4379454 -1.1013303 0.86688286 -0.21914035 -2.5309677 -0.43326792 -0.23820923 -1.138604 3.6871638 2.361068 -1.9083871 3.2205455 1.6512341 -0.35755217 2.6650856 -3.1623716 -0.9719205 -2.3852088 -0.8068818 2.0926857 3.596364 -0.44958967 -1.7973448 3.8960817 0.6779833 -0.11548746 -4.3644633 2.9951882 2.3417802 -4.1887913 3.1935508 0.2301529 -2.9676714 -0.60725313 2.1190734 -0.4702726 2.9012878 0.44422182 0.44793236 0.6441197 3.72495 4.576954 1.8582456 -1.7112774 -0.13875572 3.720209 -0.6713709 -3.3556383 -0.2772896 0.9718984 -1.5895891 2.5009818 6.177043 0.22474366 3.2856731 4.7442527 1.1875191 3.6341372 -3.991488 -0.4562124 4.786163 -0.032174326 0.13658893 0.9184782 -2.2821372 -5.701583 3.955998 5.6690016 1.0807346 1.2666365 1.4578226 2.2830727 3.4405756 6.705453 -3.7102132 2.3350425 -0.69234 0.8197218 1.770818 -1.0267805 -0.73759174 0.08373618 -1.1254979 -0.29183635 -1.5593723 -6.6462507 -0.656863 3.658221 -0.99027467 -6.1021986 0.9859483 -1.5307158 3.6759622 -0.6683222 3.8808393 5.644804 1.080281 5.039361 1.3695362 1.5267199 1.1024784 0.8030225 -0.20534539 0.24664277 3.135442 -4.503416 -4.612004 1.852376 -0.59866863 -1.389952 3.9847608 0.5188495 -3.2999883 -2.3650208 0.42675453 2.241828 2.3938968 4.4209404 -1.9089818 0.85463375 0.3369918 -3.6577365 3.8341656 1.0199933 2.6777308 -0.31977576 3.533902 1.3836447 0.8441558 -2.427003 -0.12584376 0.9926966 1.9642545 2.902272 3.2849274 1.0248955 3.2505045 4.7606187 6.5429516 -2.542965 4.3453317 -0.6416709 -0.7092034 -0.8564171 -2.2164955 -4.995563 -6.2388773 3.2572088 7.183178 -7.115602 1.2196486 -0.6852079 0.31646633 0.477401 6.980463 -6.2673874 6.650549 -3.6687016 -0.8627134 -5.542106 -4.130233 2.5281727 7.106814 -1.5701445	Cobalt(2+) sulfate heptahydrate is a hydrate that is the heptahydrate form of cobalt(2+) sulfate. It has a role as a carcinogenic agent and a genotoxin. It contains a cobalt(2+) sulfate.
21582599	1.6838222 8.447796 -2.9694223 -3.8401256 -7.7966957 -9.314142 -4.188909 0.31140688 3.2261138 6.523643 6.290473 -6.982647 -1.6263044 10.528217 0.6559648 0.10002218 9.398121 -3.661719 -16.21669 6.381467 -5.401906 -12.479724 -7.8335505 -1.9751096 -8.686084 -2.1985152 2.1539643 13.07854 0.26977986 -6.6369314 3.596909 -5.520625 -4.0805607 8.618649 14.589036 -0.84191734 -2.9732056 6.5288653 -3.1604393 -0.02163215 -4.6954613 5.1981406 4.792531 -4.743387 -4.138391 -8.55261 0.77059555 0.68865895 0.72075105 10.073732 10.817096 -4.1843424 5.160926 1.4655298 6.313059 3.8084311 -3.2140954 3.849649 -3.182155 0.09939566 2.1695862 -6.0049486 -2.9630399 15.648355 -5.62289 1.8715761 7.7275596 7.619462 2.4353118 -1.1990695 -4.0527573 3.9143267 -10.100287 0.18427494 1.7683074 -3.2393184 -10.960229 11.307319 3.7939103 9.238602 -7.996092 0.44164884 0.56942636 9.232827 2.22332 -7.5938554 3.487 -4.3907456 13.814536 -5.6476936 -0.69797844 1.6763712 -3.6241899 3.6262238 -6.314658 4.0025983 4.464954 3.4557114 -1.786711 -4.3475904 4.657065 -8.104633 -9.610555 0.36528933 5.727864 2.5078368 -4.4374895 -6.075743 -5.1381106 5.897226 -5.4601736 -1.4814845 -0.04262816 -2.267231 7.5068974 -5.119589 -0.15241985 2.590075 8.175658 5.8891664 1.94693 2.433527 -5.098051 -2.81555 6.2122135 -11.750287 14.656926 4.4513736 -3.892304 6.031848 7.0781946 2.0642917 -14.155066 8.121592 13.924727 2.2645752 3.5826542 2.5520282 9.950737 9.965322 -3.575965 -2.3840582 -5.399764 3.433117 8.078078 -7.1058035 -5.3981633 6.87901 -8.243087 -1.8188988 -0.8044073 0.42885393 -15.474953 5.4182982 3.6515074 -4.1404305 9.386984 5.894481 6.7342668 -7.7115254 -9.921626 3.3233325 -4.0324078 -5.0353594 -4.5932817 -2.4811728 16.939285 9.240123 -12.492205 -4.0931525 -0.16254026 10.393108 2.2446046 3.9352527 -5.781784 -4.6162925 5.601966 11.565662 -2.107921 -0.8453686 -2.1874945 1.9151084 -9.677316 0.42452294 2.1654305 -4.140267 -7.137585 2.3162057 5.188452 2.2127976 6.223147 8.734666 2.7260482 -2.3062541 2.832085 -1.126454 9.05465 -0.086687215 1.6550843 6.3282933 0.5567628 -3.5760036 4.320303 11.656046 2.0775042 0.9823365 4.8173375 -1.8104079 6.360576 6.3635554 3.8416402 -3.2836783 -2.065088 -5.93224 -0.5459048 6.098447 0.8887547 -1.4103173 2.5513673 0.3843059 -0.5407569 -4.4109163 -3.532366 4.4668603 -9.061953 -4.289497 -5.7147985 1.6158735 -0.9618495 4.9846134 5.7545075 3.2098312 2.594568 -2.261516 1.7681808 2.4644392 4.5787635 -2.0366132 -4.8839097 -7.9543533 -5.31298 -0.9721903 -3.0105858 -0.8214946 0.96802354 -3.1296642 -1.1807733 -0.75260806 -4.8595815 -8.104203 6.3945436 3.4019852 -5.028001 3.8275545 1.7166246 4.961471 3.4716272 -5.4794946 0.28163943 4.7171965 -5.1091967 -1.5767803 -3.9256492 -3.7147856 -4.1691227 0.25453752 2.623639 -0.0056981146 5.930478 -0.48804352 1.3698748 -6.4094357 -0.9213538 6.2289248 6.907363 -1.5919805 1.7679394 0.6156825 1.525102 -4.656777 -14.060676 -2.7720642 -2.8429942 8.01859 3.5727215 -5.7937927 -7.390493 -3.7558465 8.295965 3.215171 4.051658 -3.5157459 14.118861 -1.8054953 -4.0586996 -15.5174 2.315768 -4.3775253 0.017762572 8.233198	Cardivin B is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a germacranolide.
773	-2.2437158 2.055104 -1.1290054 -1.9145275 1.2087222 -4.175915 -2.5548577 2.2953167 -1.1551441 -0.13908666 1.3639331 -4.047207 1.8673685 2.0790987 0.39578855 -0.5972924 -1.5080109 1.109813 -6.200194 2.9992278 -3.8964896 -1.7204496 -1.7628939 -2.759223 -1.2184861 1.3961654 -1.029341 1.4112843 -2.4855766 -2.7746136 0.1874042 -0.9268241 2.3872554 1.3508242 0.72929156 1.4256626 0.83452475 1.7809885 1.4251996 2.2900412 -1.6774851 -0.66250193 -1.0313783 -0.5541474 -3.572782 -0.19544598 1.195777 0.32739544 -1.2081722 1.4972968 1.8063833 0.6238893 0.9477869 1.5331413 0.95745486 -0.9037237 0.20253935 -1.0479913 -2.053281 -1.7271262 -2.166972 -2.253387 2.8338988 2.9054394 -2.7387369 1.7243929 0.2552709 0.81848264 -0.18921125 0.6385105 0.0608283 3.113759 -2.33177 -1.583365 -1.9307542 1.1734338 -2.4424992 0.02964133 1.0100322 4.226008 -0.5363257 -0.057351306 1.2235801 2.3288584 0.2997827 -0.5644595 2.750088 1.2884514 2.0314395 -0.073608905 -2.2574692 -0.59847116 -1.0636374 0.4490529 -0.7965686 0.9073422 -0.45516774 0.7554438 -3.475677 -0.8350836 0.26608583 0.85788816 -1.9704281 -2.4645143 0.7657711 -2.0788355 1.3610163 -0.68833965 -0.7415696 1.0496784 -0.05007507 -3.5015574 -1.8916056 -0.601027 1.6351191 -1.4011326 3.4659326 2.1118543 3.2049308 2.7565827 0.7870023 -0.3631375 -4.4915423 0.047253735 2.4106905 -2.2259147 4.1271663 3.5743406 1.6542475 -0.06165971 4.4927125 0.86195594 -3.3431966 1.443287 5.06908 1.2331057 -0.49186933 -2.413746 5.7205234 2.4182656 -0.07397768 0.1723279 1.6636678 3.5021644 5.201291 -5.5496397 -0.58076036 1.8142196 -4.4027042 1.3592029 2.616291 0.54805964 -6.0790696 -0.4779153 -0.2987253 0.36791664 4.325825 1.3063391 2.0242405 -2.5098767 -1.1675996 1.7234551 -2.0866773 -2.9594965 1.2000073 -5.612769 5.049683 1.1813682 -0.29006082 -0.52288395 -2.303666 0.11010312 2.945563 -1.337307 0.681956 -1.8379972 4.4371552 1.5322459 -2.0449893 -3.6927383 3.1496303 -1.941478 -2.5754225 -1.1013294 5.6586223 -0.06937748 -2.9284158 0.85623527 0.8433804 0.86131763 7.543092 2.9841914 0.7141135 -2.842341 -2.4030147 0.4451268 -0.090425596 -0.4801321 0.101200856 -3.069157 -0.07942313 -3.7476912 1.7382008 0.2094732 -0.8919619 1.7468001 1.8894721 0.5507416 4.080004 3.330631 1.6585795 2.8830209 1.2166673 2.0873365 2.9181037 1.4665543 -2.3354843 1.9632461 1.116004 -0.48548335 -0.070089705 -2.5046425 -3.1983016 0.38267773 -5.152031 -0.3489382 -0.76086074 -1.7466166 -1.1166166 -0.15322705 -1.753315 3.695124 -1.0479469 -2.1438277 1.3019297 1.3717811 1.194029 0.47506243 1.050709 0.4387844 1.1634462 -1.613009 -1.9256889 -0.10951583 1.4245347 -2.4096875 0.8661369 0.02741003 -1.786092 0.80840707 2.7874064 2.308115 -0.46408054 1.4604691 -3.094876 1.6668608 3.249684 -5.0942965 0.58493334 -0.41174906 -1.0405383 -1.9926776 -1.106186 0.818136 -0.9946037 -0.2547704 1.7596365 0.5956858 2.2373576 -0.19670407 -1.1820639 0.7842941 1.3144152 3.8205233 4.762923 -2.8009841 1.4976287 0.4338643 -2.1747365 -1.9050221 -1.5110152 -2.547121 -1.6368015 2.3346112 3.8809674 -3.2527854 1.0035208 0.027098183 1.5366998 -1.9925389 4.95329 -0.21302064 1.7144314 -2.33565 -1.0342257 -1.6914078 0.12192769 0.30485138 1.9488456 1.165491	Histidine is an alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. It has a role as a metabolite. It is an alpha-amino acid, a member of imidazoles, an aromatic amino acid and a polar amino acid. It contains a 1H-imidazol-4-ylmethyl group. It is a conjugate base of a histidinium(1+). It is a conjugate acid of a histidinate(1-).
3110	-1.8912865 3.4077878 -4.392452 -1.8117436 -0.6752744 -4.331525 -4.508565 5.2745824 -2.795239 3.6397603 6.339687 -6.7158437 -0.21415338 8.433602 3.7407193 -6.0765452 1.6453413 0.17575563 -8.670059 4.857271 -5.8191166 -0.94943327 -2.7859747 -3.5942137 -0.31098238 -1.8744122 -0.010405421 4.8440084 -3.3906622 -7.1890693 -1.886866 -1.4446045 -0.55961215 5.667514 1.1663461 4.3441987 2.0125988 2.9495192 -1.9100405 -0.8493256 -1.2599885 1.4142808 3.899214 -1.4311384 -4.71435 0.8898276 7.593189 -4.652183 -0.62593937 1.3683408 5.903558 -0.5367578 3.9889238 3.5294638 -3.5081286 -0.369858 -2.2601745 -4.7585964 -5.710456 -2.2241433 1.2305204 0.4181332 0.065342456 2.198253 -4.2291307 2.6153202 -0.65960425 1.3704934 -1.3606074 1.6958252 0.933401 -0.6801524 -2.4768944 -0.4570529 -2.7478588 -2.6929545 -2.5798662 5.487737 7.499173 8.002229 2.063787 -3.16783 0.5883922 3.5235982 -1.9486556 -0.94833225 1.696916 0.3057879 6.963699 -2.5688255 -2.0861251 -2.4232383 -1.0645962 0.72667223 -1.4631358 4.4702687 2.1916046 -0.7169795 -3.1323853 2.1517355 -4.862665 -3.3885667 -5.011351 1.617151 1.048257 0.53366077 1.4559343 -4.3188233 -0.37842962 1.5839473 -5.379816 -1.8335567 -4.0102005 -5.2504497 4.992939 -1.0281706 2.9755418 2.432702 -1.2422843 7.3058004 2.9804614 -1.440477 -4.9784837 -1.3669369 5.112848 -5.4623194 6.5615187 2.635425 2.6761806 3.4460878 7.1954536 -1.2174373 -7.055152 3.4491265 4.842982 0.6098047 3.1467426 -3.6158085 1.8406627 5.03373 -3.5256052 0.45841998 -0.6377427 1.1158196 9.750122 -2.4312735 -3.0521777 5.050344 -3.2063835 -0.38280022 7.861984 -6.7488546 -8.681491 -0.012724385 -1.7621716 -3.0779147 2.0155878 -0.12064946 1.4353889 -4.4242334 -0.77973914 -0.27206075 -9.459479 -0.17431583 2.766175 -5.1647906 9.291562 4.4658504 -4.275322 -1.8569381 2.2355807 -0.71099734 7.3465953 1.0222533 2.2873201 -2.959441 5.2225733 4.034766 -4.5761285 -0.15764216 5.9636254 3.0152812 -3.4069717 -0.5132158 2.4382062 -0.19070919 -5.0783954 6.4838314 -1.7637608 0.42598873 7.6990376 1.355275 0.66564804 -0.8572763 -2.650942 -3.0681887 1.8780117 -0.6118945 -0.87170637 1.0861354 1.4533101 -9.60571 2.3550105 2.938268 1.0136338 3.2071655 2.3561952 -2.7007608 5.150267 4.3712826 -0.48107433 5.8079486 2.223756 4.812413 4.083256 0.60847604 -0.4835886 2.7392414 -4.049965 -2.0942028 -0.040159896 -8.6453905 -5.6479006 -2.1280103 -5.666893 -2.059485 5.297456 -2.4228234 0.66783327 -2.580103 1.8151938 8.127919 1.0855213 -0.01603949 -0.21930772 -0.35209155 -1.6333214 0.12630966 0.4311476 -1.0020442 0.29499745 -5.804229 -4.6790695 -0.14414054 -2.0461333 -0.5909399 5.44985 0.094378166 -5.7790265 1.0834856 3.0880904 5.5770016 6.031155 -0.283799 -5.5678997 -0.56704456 2.4777517 -3.2802749 0.51448536 -5.480504 1.8554201 -2.117652 -3.9932585 2.8458002 -4.201786 -0.82208043 -1.064014 2.0149322 1.1169552 6.4681277 2.4081616 -3.101533 1.5772308 8.1905365 9.307678 -4.8982925 2.8142667 3.003328 0.64262736 -3.8033125 -7.7421837 -4.3734627 -5.686666 6.4662914 6.4530673 -3.3658175 4.687414 -0.2219787 4.413931 1.5311167 4.5445046 -0.9871213 7.8790803 -4.3076434 0.71220577 -5.683783 0.08737978 4.051598 3.0594249 2.674461	Metamizole(1-) is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of metamizole. It is a conjugate base of a metamizole.
14753668	4.8933043 9.19836 1.8256689 -9.90718 -0.32803953 -7.232642 -7.373331 4.3491044 -14.455666 9.4472275 16.048176 -11.496816 5.5105987 -0.59862053 0.9020289 -5.8552737 3.8298 10.657877 -16.099792 1.5165124 -2.9253294 -2.2417982 1.7430286 -17.390762 -6.353672 11.235872 1.865997 16.13622 -8.26175 -8.153756 0.88218427 -8.546221 -4.068105 7.418911 17.371344 11.3408165 -4.167048 18.885944 -1.5986693 10.649514 0.82083803 -16.16862 -2.6803107 -2.2467062 -14.662721 2.6449485 -2.3718996 3.8620765 -3.714342 8.338759 12.723363 8.837871 11.18112 10.014106 5.275395 -10.96922 -1.42694 0.17392641 1.7631989 -6.218559 -0.86437315 -16.726307 -1.2177453 20.290197 7.8244505 1.1341177 0.8039327 -0.6521408 6.6397476 -12.668163 4.359454 -4.6688066 -5.4070525 5.6599226 -1.6111116 3.743469 -2.4257333 12.07089 5.279047 2.7144277 -7.846019 -0.017165542 3.556682 15.937427 3.8629727 -0.5883752 -0.19654065 0.8004641 17.676819 -13.086949 4.2586126 8.1555805 12.981178 -4.3392067 -1.8079178 -2.5940151 -0.7017767 0.79469067 5.059127 10.065027 7.572105 4.309402 -8.546491 -0.915334 -14.159475 10.289012 0.6908389 2.7949314 7.9077797 13.134227 -7.2265406 6.6366506 -16.16097 -6.656705 -0.6757825 1.6811087 -8.823318 10.694804 10.223936 15.576613 21.522501 3.2234242 -0.6780526 0.80164814 12.466318 -28.142477 12.912699 19.960894 -4.4394665 14.363695 17.051607 -13.825248 -6.0450244 4.193262 11.950488 -6.508765 7.9477806 2.0056646 19.295252 3.197084 -7.493872 1.2436458 4.3174424 7.457391 15.352087 -24.492685 -8.066519 17.199677 -13.089284 -0.7165673 1.2680941 -3.1269336 -13.890434 4.2373195 -6.8453045 4.5820274 3.0906441 15.252988 23.38839 -3.1163085 -16.231483 7.6624866 -4.952686 -9.309768 14.959854 3.1269672 4.7904825 17.212692 -5.338303 10.351338 2.3241198 11.613804 -1.5061731 4.470858 -1.3326323 2.170627 20.122831 4.9279203 -15.464642 -12.656728 1.0515363 3.9399824 -6.8746486 0.41258982 12.644314 5.445091 -5.7639728 -1.8412416 8.164919 13.394131 3.340435 18.003063 -1.3992418 -2.1709902 2.256821 7.4476414 6.7745605 9.016178 10.515141 4.0929193 -4.8892465 1.7291552 4.1833944 1.3711914 4.8955793 -11.901296 1.647974 -5.5971103 2.7681923 -3.3325117 -6.9911046 2.9725826 12.148734 -16.472586 5.253169 -5.6262827 -3.3715556 -8.949674 11.5109005 -7.358034 -6.6847696 14.148978 -10.008972 6.3301663 -28.268198 7.229148 -11.855194 -2.283621 -9.631724 11.096869 5.063773 2.5105784 -4.86475 -8.247089 2.822954 1.1038003 17.57523 -2.2384481 -11.117602 -5.0389805 -3.9396336 -4.469494 3.8171604 -3.5541763 0.76943386 7.6227036 -0.15878093 -1.4578799 -7.0866075 18.163023 13.0583315 0.5604788 -2.822767 3.4308345 5.643933 -7.8822737 13.7828 -7.4969773 -14.876964 -9.563207 5.4560313 -8.523801 -4.818281 -7.054809 5.176548 1.3545786 7.8612885 -9.996605 13.529161 -4.345924 -10.099126 -4.650938 0.58550394 4.3399067 -3.748452 20.746208 -4.155541 -0.52870166 13.104603 -8.788494 -11.109567 6.016398 -5.223949 0.14263928 12.20627 11.464845 2.607005 -4.988721 10.970448 11.987762 9.340003 2.786805 7.955293 -0.21990648 6.8914876 -4.8494287 7.357118 0.27691978 3.7694736 5.006473	(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid is a very long-chain omega-3 fatty acid that is tetratriacontapentaenoic acid having five double bonds located at positions 19, 22, 25 ,28 and 31 (the 19Z,22Z,25Z,28Z,31Z-isomer). It is an omega-3 fatty acid and a tetratriacontapentaenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoate.
439783	3.5653884 5.7820363 0.62072754 -2.5023763 -4.2481513 -7.666406 -9.763021 -2.7297306 -0.33528644 4.6838846 9.275063 -8.037399 0.24677898 12.446198 2.954754 0.86537826 10.2677355 1.782089 -7.094493 7.418951 -2.491813 -2.6598027 -5.8667736 -3.5514863 -3.6766384 -1.9298317 -1.7796003 11.041293 -3.9688673 -5.2578335 2.1821055 -3.899918 -0.4624653 6.5305424 4.1923075 -0.9777782 -0.63637465 6.5905147 -2.0314326 -2.1756835 -3.469844 4.5651436 7.138515 -6.3145847 1.7780621 -5.9019003 2.7190132 -3.557561 -0.0559666 0.7632792 8.040945 -7.101696 2.962066 1.4819732 -2.9239516 4.71988 -4.142712 1.2072873 -5.840551 -2.5058122 4.8451056 -4.2037563 -6.797633 13.381126 -0.48052037 -4.596793 -0.1068273 1.8296614 0.7739764 2.3063426 -4.633486 -1.034255 -3.091761 0.288471 3.2715406 -3.089426 -3.195554 13.03042 6.5839934 9.779469 0.98130757 -4.2776866 -1.2585843 8.853262 1.917392 -7.0284977 1.2276447 -4.416009 12.919479 -5.162523 1.7275383 -1.1775653 -1.5410919 0.80631685 -1.6336762 8.29237 -1.8507305 2.0666597 -4.9411945 -0.3339515 -0.8441528 -7.620449 -7.461104 1.0901531 3.9906368 5.0667906 2.3928456 -12.247536 -4.345351 9.307781 -1.7771171 -1.0268211 -2.8016434 -2.0995708 13.097784 -2.4840248 0.39830416 1.0260246 5.141203 3.459055 1.383941 0.32210267 -5.1918836 2.3635533 10.672307 -12.047937 9.408467 5.069519 0.9843986 7.7217584 1.9247723 -0.66983646 -11.926961 5.223662 10.757211 5.3950176 2.1814497 2.3380294 5.8318496 6.886321 -3.7902093 0.41934368 0.83933556 -0.9101803 7.071122 -5.4503756 -6.412917 5.2693725 -2.032593 2.8475428 1.9272507 -1.3784051 -10.527325 1.4480026 -0.32482496 2.0816164 2.7374341 4.7138696 6.8664546 -4.0405793 -5.8762436 -0.92275447 -7.7347517 -3.074782 -0.51251304 -3.6833663 14.432953 6.410778 -9.69563 -2.9001527 2.2632573 6.109396 5.0526676 -0.30000398 0.9561045 -1.2787188 2.8550568 6.5500937 -6.123433 3.2106094 0.76148975 2.681252 -7.5972633 -3.243853 6.856934 -4.6807294 -8.701646 7.1934657 -0.9724373 3.2980182 8.585938 -0.026330337 1.3138728 -3.6497726 -0.114720404 0.21493697 7.1676264 -2.4097843 2.3814707 4.264017 5.9248075 -2.4193752 2.335807 4.022937 5.437371 3.9745405 4.82019 -1.7977581 3.8853617 7.0009384 -1.0520761 0.97338986 -0.6604792 -2.7352488 4.314379 1.316235 -0.44662505 -0.4575943 -0.7111857 0.6365928 8.368543 -10.653614 -3.3342395 -4.2503195 -6.4851456 -5.0502734 1.5980682 -2.6524496 2.3784013 0.63048655 5.356736 6.164276 2.8930264 -4.126502 1.6227064 2.6672523 -1.0506455 1.2455484 -4.223066 -4.731957 0.37178674 -5.609461 -6.020363 1.8201436 -5.9490333 -4.72647 0.8309514 2.6616864 -5.5040016 -2.5397995 4.0452385 5.5411825 4.6079397 -1.6431243 -0.8600645 3.9878576 1.2029797 -4.4418454 1.2860873 -5.066906 -4.3783016 -2.5360014 -7.628027 0.92133003 -5.737805 -3.2422276 -2.549094 -0.95989186 3.3933315 1.0470991 3.0979187 -6.307252 -2.5911493 11.533546 10.006538 -4.7862444 0.43787366 5.482885 -4.2991705 -4.5409493 -13.017801 -4.3828826 -10.51243 6.146464 4.0996304 -3.6542249 -0.6278559 -0.30480754 4.831667 -0.3156043 3.7441938 -0.2914065 16.528543 -2.7408457 0.6516015 -8.996243 0.9488781 -3.1508386 2.4296186 8.890035	Deacetoxyvindoline is a vinca alkaloid, an organic heteropentacyclic compound, a methyl ester and a tertiary alcohol. It derives from a vindoline. It is a conjugate base of a deacetoxyvindolinium(1+).
91820488	2.603224 1.3456568 1.0695561 -4.60949 -3.6095495 -1.1595361 -1.6770623 2.8871133 -3.160006 5.4125404 5.7817893 -4.425234 1.7935253 -0.020475417 0.35729718 -5.953002 4.216466 0.038139455 -6.8026667 -1.5361323 -1.4406445 -6.963862 -3.7863235 -5.099713 -3.21256 2.8284328 2.3714085 10.029306 -2.745237 -7.2444234 -0.9212517 -4.175921 -0.87089455 3.7718723 6.861539 1.5724899 -1.910033 5.6194863 -0.015818298 2.0485961 0.118639514 -0.98291296 2.312123 -5.037727 -4.6398373 1.7979705 -1.6281252 1.3349594 -0.780743 2.9955628 4.935483 -1.9575814 5.1375456 5.8112235 1.7183918 0.8514545 -1.1347969 -0.9386014 -1.169338 -2.8876584 4.1523585 -5.389518 0.12999302 8.780773 -0.46986505 0.30413544 3.2422278 -0.0131208 4.9361343 -2.0899749 0.3357545 1.1202916 -7.7398777 -0.39279503 -0.8105979 -1.610151 -2.773222 4.1652713 1.9136138 0.06439495 -2.7858415 -1.2547367 -2.0312712 4.5090055 2.2773798 -1.0359181 0.20550224 -0.7789713 5.869119 -1.4827464 1.3514215 4.248807 3.133059 0.1751585 -1.3522271 2.257952 2.9437993 0.7338645 1.0574976 -0.79961103 2.4683268 -3.1063664 -4.66432 -2.0158045 -3.0528746 4.013769 0.5313969 -2.6457775 1.535415 4.908022 -2.494784 2.0257468 -6.9000835 -2.041511 1.2909229 -0.82878494 -1.3883599 1.9523727 3.3996043 7.552057 5.791492 0.36669114 1.5208358 1.1464142 3.331834 -10.372684 6.751598 5.50442 0.17007253 6.267954 5.0648932 -2.1376777 -7.214062 5.887275 6.3728223 0.5756275 1.412382 1.9864875 11.2623415 5.143678 -3.1043422 0.5118112 -1.9147639 4.428817 3.872364 -12.142789 -2.8802896 4.0465574 -4.7482705 0.5205239 -4.281408 0.28442845 -8.771281 2.2342243 1.9356592 -1.7753797 4.20728 6.8427057 9.875612 -4.3076196 -9.648258 2.2292707 -1.5238929 -6.3137836 2.2600074 -0.788791 4.636448 7.067257 -7.383388 2.3761468 2.7725275 7.5702214 -0.3697732 3.0498803 -4.4425845 -1.4390731 6.098675 5.928584 -2.53879 -4.7138968 0.3648731 0.5899424 -6.113712 0.44488674 4.145281 1.3235664 -5.1800895 2.9665403 1.0359011 3.0536885 2.0276701 8.187994 0.91652447 -0.32760325 1.4096233 -0.014540628 6.4573436 1.536835 1.7479683 2.576116 -2.1033847 0.21227653 2.175085 6.3883295 -1.2765995 -2.932875 3.5809994 -0.88349843 1.7831851 1.6868178 -3.7267132 1.0100422 1.999687 -7.5412874 4.719028 -2.4810278 -1.3380159 -2.9130688 4.246696 0.23149508 0.9233313 3.9794326 -5.801137 3.8278716 -8.993157 2.608955 -1.7242677 2.5380857 -0.8273941 2.4469059 1.8781106 1.0269179 -2.1055474 -4.1470413 1.8268329 0.08892405 4.6138115 -3.143512 -4.0910306 -5.659675 0.409362 2.0984635 -1.63973 -0.7639121 -0.36862588 -0.5982733 0.9691298 1.1161628 -3.619261 1.9103708 4.109985 -0.0045960546 -1.4514432 1.0347208 1.647499 -0.31021568 5.0455003 -2.9205024 -2.6495829 -4.634962 -0.28910428 -5.4441576 -2.1114278 -0.42403007 1.4676669 2.7879868 2.0064244 -0.6840023 4.882369 -2.8080351 -1.9922882 -2.3100026 4.172517 3.727767 2.190337 4.3610153 -0.24982546 1.1483614 0.9097708 -1.2858137 -6.652563 4.133145 -2.7293942 -0.07443233 3.940914 -0.07645431 -1.9260826 -1.7686219 6.0029187 4.42197 7.5296097 2.1979184 6.053724 0.41050345 0.038874846 -7.010841 2.5217988 1.3421437 3.405286 4.6299477	Juvenile hormone I carboxylate is a polyunsaturated fatty acid anion that is the conjugate base of juvenile hormone I carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a branched-chain fatty acid anion. It is a conjugate base of a juvenile hormone I acid.
5281994	0.84808636 1.9459913 -0.89889336 -3.179541 -4.3043857 -2.0224729 -1.9718798 0.58799416 -3.3971357 4.4737763 3.7659297 -3.3611834 3.011427 3.0407996 0.76962936 -1.9493561 2.635681 -1.4848527 -4.1953845 0.3833733 -2.1871278 -3.0084236 -3.2372866 -3.5369136 -4.1549926 -1.2955456 1.8675946 7.877692 -1.114524 -2.3043332 -0.42467004 -1.1651118 -1.9009054 1.5242426 5.894367 2.661908 -0.2608605 0.94190943 -0.40663916 1.8259926 1.608368 -1.3187232 1.3016359 -1.3650222 -1.6768492 -0.020413555 1.0062151 -1.2475756 -0.65606254 1.2695514 4.7350698 -0.8625405 2.0914228 2.2245638 1.7172518 0.49465913 -0.5388541 0.39598614 0.45315263 -1.4101506 0.85840195 -2.5551822 -0.4924702 5.50288 -2.036147 3.0349712 2.321591 0.6923849 3.0777664 -2.0713658 1.68084 3.4246633 -4.6981373 -0.74265724 -1.5350157 -0.8613156 -4.471727 2.4464612 1.468594 2.0950458 -3.2286897 0.41792354 -0.6724648 3.3743012 1.3538412 -2.0037818 -0.81435657 -1.3804417 4.0050263 -0.84501594 -1.1979979 1.2564248 1.8521703 2.0918372 -1.5569843 1.3136212 1.0979605 -0.24239123 -0.9351933 -0.2652021 2.3485367 -2.2723703 -2.6970835 -1.5134509 -1.8941089 0.18975239 -2.7765641 -0.80353874 1.0356771 1.7078683 -1.8883605 -1.4565492 -4.7850804 -0.45354176 -1.6639214 -1.3474768 -0.96598154 1.9166756 1.9818671 3.7907197 1.8888943 0.3969862 2.6804698 0.35192028 0.7761974 -5.236259 3.9405236 3.188761 -0.9219645 0.44336846 2.9066005 -1.2293874 -4.860875 1.6767547 1.3444427 -0.81706846 -0.87315977 0.6933566 6.4942765 1.7484788 -2.3296406 -0.22613075 -1.4241058 3.1228771 2.2233658 -7.98441 -1.034043 1.2728258 -3.274967 -0.53482485 -3.126359 -0.891906 -5.085849 2.8866725 4.1809645 -2.3649738 -0.25830856 3.7083604 3.750124 -2.033572 -3.30208 3.317173 0.9981407 -4.1258945 -1.4099782 0.28439528 0.7114117 3.428144 -2.2376945 -0.11281292 -1.2129167 4.3580155 -0.7459983 1.7134511 -2.0554104 -1.9863863 3.7965422 3.1174207 -1.6020511 -3.0072265 1.990939 0.55251867 -2.61256 -0.23765263 2.496418 0.13584171 -4.7033706 0.615039 0.5866426 1.5779282 2.2899458 4.5567718 2.3878868 -2.6093109 1.1436116 0.19801663 4.3888507 0.1583353 2.066735 2.027598 -0.8455175 0.2631066 1.6997242 2.4110622 -1.3816279 -0.60520333 2.4730277 -1.3136384 2.6683493 0.51908267 -0.6022339 0.30842075 -0.20147714 -2.577769 1.2084095 -0.7337527 0.46882552 -1.8653432 2.8864913 0.6212177 -0.2604529 3.51219 -2.3824003 1.5807133 -4.5250206 2.7132995 -1.496965 1.7116479 -2.259611 2.9924264 0.6155491 1.5848548 -0.08797476 -3.1020093 3.3301647 -0.39956385 0.16152015 -2.4825141 -1.5927775 -3.5536764 -1.6517167 2.4346128 1.5452492 -1.9633306 -0.8203279 1.1696124 -2.2525716 0.53424877 -2.439203 1.1348053 1.4737155 0.8864244 -0.16822922 0.5236542 1.000458 -1.0085974 2.3882468 -0.919728 0.46845248 0.670354 -0.6386523 -2.0879219 -2.0623224 -1.9516932 -1.6835378 3.0394797 3.098087 1.1821287 1.9572784 -0.7912468 -2.8562925 -1.6517215 0.11520791 1.8340354 0.07777314 -0.3537756 1.0018375 2.6250103 1.0156405 -1.8365414 -6.3906674 3.2192173 -2.8546674 1.2761242 1.4188776 -0.40078175 -2.1118402 -0.19011638 2.7970645 2.3935215 3.6441915 1.4394408 2.225381 -0.3144377 -2.0780106 -2.9589968 -0.4617571 1.0479373 0.73375297 1.495295	(2E)-5-isopropyl-2-methylhexa-2,5-dienal is a hexadienal that is hexa-2,5-dienal substituted by a an isopropyl group at position 5 and a methy group at position 2 (the 2E-stereoisomer).
443487	6.902682 6.346418 -2.2454324 -1.4403577 -4.37782 -1.0787226 -5.097199 0.61296713 1.3657718 7.6998053 5.6812334 -5.5976334 -0.91172916 13.154267 2.1008906 0.6416149 12.38924 -2.4833128 -9.187906 4.607402 -3.2533536 -9.330907 -6.504212 -0.30324927 -7.3879204 1.8448381 1.0521076 12.943624 -0.02081871 -5.19726 1.2280247 1.7082891 -1.9742824 5.5315495 10.344884 -1.047375 -0.93228877 4.155645 -4.213029 -1.1508819 -4.840406 1.8344377 11.168885 -3.2190676 -1.8342296 -2.8926215 1.3677764 -1.19059 -0.19553173 4.6464014 5.228458 -5.9177723 4.0351543 0.2747637 2.3903766 6.320436 -0.87873304 5.153897 -1.1749034 0.4416846 5.518859 -4.6090403 -3.6820729 10.772767 -2.380584 -2.8274536 1.6410943 5.0611215 0.9197624 -3.9273648 -3.1319447 1.7722802 -6.1926107 -1.776758 4.2746243 -3.6546729 -1.9538841 9.8356495 5.0177827 4.0496273 -3.1918292 -1.9111555 0.45889568 7.0782905 1.307488 -4.2555885 3.466458 -5.68998 10.712015 -5.0996265 3.1129744 -0.11679113 -3.2221222 1.7080739 -1.7433538 4.48157 0.108216256 2.615368 -4.0982556 -2.7410672 2.0853467 -10.345561 -6.8144274 0.8939693 6.4802804 4.574222 -5.3456507 -6.032004 -2.5238366 5.9482946 -6.679264 4.059516 3.1287267 -2.321735 6.45071 -6.205845 -0.40062606 -2.8202522 5.5583353 6.942914 2.1156003 2.958451 -4.2113495 -2.8653312 6.487993 -9.033322 7.462959 0.07567665 -3.1253302 7.0728645 1.8809003 0.885432 -9.4206295 1.6485369 8.602264 2.9630637 3.9119534 2.585615 7.0690804 8.467661 -5.189784 -0.79520464 -0.2761283 4.1283436 2.718347 -3.5376506 -6.6078796 5.484174 -5.4031653 -0.07978298 -2.9986424 -1.354876 -9.492262 2.795321 3.8309 -3.268898 5.326174 5.424866 4.9623675 -4.873261 -4.4087496 2.573593 -5.174904 -3.3815894 -9.166836 0.5238193 7.8705277 3.6828287 -4.367972 -3.637823 -0.51681703 4.4275236 0.21268599 0.15989123 -1.9970179 -2.546243 -0.76860625 6.9648943 0.35637718 4.402013 -2.0461147 3.2485397 -5.4009066 -0.69963884 3.5410912 -2.4685001 -5.694855 0.3760721 2.0736034 1.2303283 6.3685913 5.3816767 2.306483 -5.4037213 1.8111497 2.210044 4.9906316 -1.590359 2.1228828 4.216081 3.5753288 -0.07560751 4.8141103 6.5635076 1.8501916 2.492491 3.5408313 -2.630593 2.948087 4.995275 2.438421 1.4893764 -4.6956124 -5.0105915 2.0613182 1.7372462 1.4969587 -2.662038 0.3514349 0.99140507 3.9091902 -5.3753853 -2.6140263 0.8657216 -1.8015866 -7.738837 -1.6764749 -0.505502 1.4428383 3.235485 1.0629876 0.02287101 5.157967 -2.6454713 1.0857543 2.6748571 3.9504325 0.07322678 -0.21144123 -8.733577 -4.406385 -1.6922872 -4.507216 1.1222475 -4.384235 -1.561334 -0.75749165 4.1566653 -1.7406857 -5.0233426 0.88011014 2.7849526 -2.522219 0.79753023 1.4616823 6.5749655 4.7942853 -4.9624987 0.84325147 -0.34637514 -6.498101 1.5110304 -5.1576185 -0.9248879 -6.96474 -2.9540627 2.3414812 -2.1178343 3.3363793 0.02164164 -0.8660305 -0.43603602 -2.50375 7.063737 3.8997753 -2.4385936 -0.38649696 1.7156882 -1.0142951 -6.045285 -10.249712 -3.9084692 -0.92017794 0.7205354 -0.5394756 -7.1460185 -9.585938 -0.54136884 8.429951 3.2697415 0.81801635 -2.0749936 11.996909 4.2733755 -3.998767 -10.890009 2.98149 -2.289671 0.31394288 6.188224	Taxa-4(20),11-dien-5alpha,13alpha-diol is a taxane diterpenoid that is taxane which contains double bounds at the 4-20 and 11-12 positions and which is substituted by hydroxy groups at the 5alpha and 13alpha positions. It has a role as a metabolite. It is a taxane diterpenoid, a diol and a secondary alcohol.
86289685	-11.12056 27.754961 10.588867 -2.8979404 2.481046 -74.557465 7.8848557 -3.5336044 45.725838 15.513476 -2.866615 -15.944679 -40.965576 31.472824 21.117527 -7.7067313 23.243597 -32.483112 -96.52997 42.250202 -24.087132 -60.29244 -40.88289 -16.14379 -37.220516 9.487297 4.8651834 26.30886 7.7357635 -24.610312 10.51734 -6.8574615 8.170419 33.56708 69.53152 -2.7449412 -19.422106 41.364124 4.6078844 -0.891069 -41.718468 16.809689 -9.923444 0.066776365 -11.147493 -4.9875417 -5.9770393 24.228231 0.012855805 81.967316 27.11122 -13.250049 38.853176 1.6811738 61.710136 3.2294166 -16.07703 37.107433 -16.048372 -5.1069837 13.927879 -26.401796 2.97996 24.345772 -23.832424 0.65409446 17.574528 17.377804 0.011848317 -29.204014 0.3048515 16.3803 -45.61034 20.178812 -0.18524444 -26.000866 -70.19887 45.23623 -0.92250127 14.999273 -43.9152 -24.410912 -18.908655 14.30493 22.498253 -10.838942 31.461426 6.8499784 31.78186 -15.212265 -9.293842 0.0053984625 -3.098809 12.047362 -10.562566 -18.36471 31.19222 10.059173 8.398485 -15.477676 39.114258 -7.8092947 -49.29496 -0.9874019 37.131798 18.493965 -4.399971 -2.3027308 2.7956603 21.442179 -30.280079 24.762594 12.114357 -6.1115327 56.539185 -36.611553 -12.950594 21.076513 40.03949 28.377123 35.058422 14.495475 -39.941383 -14.4742365 24.122889 -81.329475 67.27629 29.438179 -50.198746 31.438673 0.67516816 10.632325 -49.89794 66.59939 82.16471 19.599846 18.211102 -12.988175 56.89721 55.710155 -32.336372 -2.419124 8.991466 14.000055 80.44868 -27.736444 -30.081818 63.147297 -51.522858 7.590232 32.630302 18.098345 -34.498787 16.366096 -3.4946108 21.1359 70.71187 36.60498 74.594154 -20.325382 -71.11253 7.031117 -31.58299 -0.4771737 21.731604 -8.886652 106.77048 33.373158 -44.63444 -1.5116187 34.993916 47.57289 26.4106 -4.6504016 -12.8148775 0.29357243 45.016693 47.280437 -14.117679 -10.657846 -42.441658 8.650437 -39.198456 -1.1726553 3.0917802 -15.595881 7.167192 -27.127625 12.918869 -3.3180676 24.083418 23.076378 11.366464 25.776907 7.5474215 21.985834 6.2814293 3.0687337 9.3668165 9.700503 2.350881 -5.5335855 21.881414 55.421776 20.08238 -2.1416762 -11.580385 5.1052594 -3.1969743 30.072067 6.050259 -13.743851 -29.750504 -18.872345 -20.919186 33.48989 -3.9492142 1.1637186 13.923421 -20.303135 -8.818005 -4.402681 -0.2897001 34.0607 -17.99954 -37.019012 -38.80563 11.524376 19.07348 17.858702 0.8946418 11.717539 11.15121 3.130117 -9.730991 7.2036796 42.891235 -4.074458 -53.78883 -25.539219 -12.414095 -2.951017 -2.8537416 -8.202608 32.941982 9.190869 9.331199 -27.522827 -8.192743 -13.827793 14.273068 12.00359 -24.460527 26.0511 23.689936 33.04543 0.7777276 -56.729763 -21.81041 18.508625 -30.097538 -19.480728 6.246658 -7.5979376 9.605396 -13.014004 24.888796 20.432138 38.410664 -6.868088 2.9083738 -3.3517373 6.148327 2.86291 57.043537 48.5897 -8.545352 -26.171085 26.5761 25.102772 -1.233274 -14.567981 8.719356 4.8662057 35.818516 -33.078632 -22.99995 -18.802084 47.154873 12.336032 16.320467 -23.035686 65.886734 -9.34497 15.18202 -57.10377 -11.213244 -17.196371 27.701792 13.539602	Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-Glcp6,NAc2-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc,OCH2CH2NH2 is the 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2) and with the N-acetylglucosamine residue five residues from the reducing end acetylated on O-6.
5364435	1.9071035 2.0213675 0.73830706 -3.2993214 0.29940695 -1.8397776 -2.8244953 1.8563846 -4.345182 2.7339559 4.7354403 -4.403669 2.337529 -0.38091305 -0.6534057 -2.3403473 0.014101751 3.1912136 -5.238927 -0.46796387 -1.7791785 -1.2598375 0.91218543 -6.7963867 -1.9057289 3.0992634 0.5615509 5.3902507 -3.267752 -2.6324275 0.51082355 -2.6719494 -1.11974 2.9907582 5.1399603 3.2896566 -2.2632606 6.3888426 -0.6785416 3.1592073 0.24073519 -5.204939 -0.6886178 -1.108975 -4.597566 -0.090283096 -1.336604 0.8362863 0.22749425 2.4708366 4.1568522 2.0792482 3.2630682 3.075298 1.1595044 -3.9914572 -0.050511897 -1.0601233 0.6420979 -2.0800748 -0.86648023 -5.584274 -0.41015756 7.498678 3.9037435 0.4889884 -0.14272973 -0.57442975 2.3114014 -2.3746536 0.48371005 -1.4809332 -2.5307772 2.4170833 -0.5197329 0.47212195 -1.2348557 4.244219 1.4291854 0.45542714 -3.2261274 0.14078563 0.825143 5.222843 0.962108 -0.6037775 0.8114952 -0.018415675 7.3857775 -4.0627475 1.4865803 3.6426878 4.1955585 -1.1304806 -0.34534934 -0.5771428 0.39330032 0.34980857 3.119784 3.810308 3.1613736 1.4191544 -2.8093905 -0.0030513853 -4.35868 3.9687188 1.1056901 0.5591308 2.0113313 4.497203 -2.2608795 2.8079326 -5.425193 -2.2109232 -0.17610691 -0.16474696 -2.1716022 2.7578197 3.5821407 5.139126 6.302352 1.5508585 -1.0851811 -0.06858974 2.4957368 -9.163056 4.078031 5.421051 0.16237351 3.949028 6.2065926 -4.6730685 -2.3909788 2.172181 3.5425096 -2.1484866 2.8598392 1.7228227 6.5032024 0.78212994 -3.0041327 1.0826021 0.07251058 2.365109 5.5158443 -8.692041 -2.7448285 5.7526927 -4.28175 0.013556883 -0.21009487 -0.45442823 -4.4562197 2.4634192 -2.1626992 0.97068244 1.2824646 5.538618 7.791569 -1.1281829 -5.4004965 2.556113 -2.2118506 -3.7626054 4.9193015 1.126024 2.1904655 6.001081 -2.3865612 3.7177315 1.7040604 5.77523 -1.0111887 1.4832265 -1.8793159 0.31555212 6.91664 2.5166824 -5.4373236 -5.9939365 0.375303 1.5503333 -2.843987 -0.36466098 4.089699 1.9145021 -2.2427177 -0.28290284 2.8055408 4.821253 0.4221146 7.3510194 -1.1718318 -0.71363324 0.8442323 1.7115178 1.7721511 2.693063 3.4922068 2.013755 -2.0636168 0.07343272 1.2938364 1.2740653 0.6616077 -4.005765 0.4720493 -1.3070171 0.49349838 -0.39183182 -2.7297914 -0.119702764 3.8627424 -5.5931954 0.8775064 -1.2331886 -2.2100782 -2.2106552 3.7691958 -2.180399 -2.0563335 3.9309528 -2.4344618 2.6054537 -9.681582 1.967844 -3.1611297 -1.073333 -3.3374064 3.9128056 0.5427836 1.0082206 -1.3483138 -2.5261865 1.0474176 -0.18399419 4.7910423 -0.80706775 -2.6808543 -0.7990893 -1.7842793 -1.6377413 2.225254 -1.3241154 0.753761 2.627314 1.0577213 -1.0917686 -2.7793598 4.8766527 2.9523826 -0.33032688 -0.8960891 1.060184 1.4893811 -2.158239 3.638853 -3.371492 -4.1899977 -2.719658 1.1915452 -2.4822633 -2.1126776 -3.0589979 2.251769 0.6018061 1.5076896 -3.4538205 4.4458137 -0.75359327 -2.6378236 -3.4447384 0.38038892 1.1250343 -1.6212485 5.6229405 -1.339995 -0.40609223 4.3908896 -3.0557084 -4.129073 1.16313 -2.374349 -0.25576496 4.2005606 3.5150664 0.69287646 -0.6914999 3.376967 4.4779944 4.006876 2.2112224 2.3272147 -0.029077943 2.2221425 -2.6707993 2.8105972 0.38192987 0.8596416 2.5443041	(2E)-2-tridecene is an alkene that is tridecane carrying a double bond at position 2. It has a role as a metabolite.
46906035	5.6039824 25.438463 -0.8704205 -7.477745 1.9260204 -20.801802 -14.863191 14.166773 8.092445 9.306998 18.368471 -23.130295 -5.1561804 26.103245 6.8836083 -7.3187065 4.0819836 -1.240264 -35.803066 11.581084 -16.759739 -13.974863 -15.590356 -9.402412 -15.052981 4.091647 -3.3061876 14.471273 -4.254757 -17.964272 3.3733783 0.8891901 3.1993291 13.466098 17.971296 7.570473 1.6307871 11.948425 -0.48155525 -4.566504 -9.735502 3.6894648 -3.795828 -10.352136 -10.855369 2.8779604 11.772913 -0.50271195 0.69849485 8.454301 19.092606 -3.9621615 9.944353 11.437852 11.145651 -4.7349977 -1.3482925 -6.5668144 -12.527422 -7.8424945 0.597789 -9.807495 6.071013 7.217715 -7.446696 -3.4584584 5.3477182 4.8830466 -0.55104816 3.467023 3.7705677 4.1046777 -15.519034 -0.25646266 -6.0310864 2.7760146 -15.7638445 13.91537 11.403737 11.108632 -3.198383 -12.154072 4.7708106 6.2064223 -3.2434456 -0.62160546 13.6685505 7.582835 16.276213 -13.001315 -7.214641 -9.381682 3.531025 -3.849378 -3.5442665 7.8072734 9.125209 0.90294135 -0.9701849 3.0166078 4.2376204 -4.423773 -17.331146 -2.7611918 6.132317 -5.8404117 3.6029727 0.61142576 2.9628968 12.638997 -11.973389 -5.2058964 -9.183165 -7.9957604 23.678078 -4.814026 -0.49814874 1.9617108 16.242344 13.596069 17.930452 -2.1345544 -28.91424 -1.1329013 15.357176 -17.9515 29.304358 16.06455 -3.9816735 14.018679 9.2049 5.2690225 -21.865849 11.570013 30.940018 3.797633 7.893151 -2.7263627 22.530352 17.892517 -2.7216976 -7.5205245 -2.291571 13.517493 25.16174 -14.994901 -6.170823 22.791489 -19.97479 1.4142529 17.309238 1.7281543 -33.226776 0.39186823 -3.0712647 2.3773117 18.573353 16.77091 13.429555 -13.333566 -6.406608 -0.87061745 -22.434391 -8.190869 10.395687 -14.6759 29.998995 7.628964 -6.3527336 0.8240424 4.715864 2.1399682 17.164211 -11.63958 0.6051979 -4.1022267 16.417036 6.9141088 6.3970966 0.90085024 -1.6435277 -1.0722209 -6.427451 -5.167846 11.141676 -4.4533186 -1.770343 2.7245116 1.6941249 -3.2686424 17.79262 6.0670586 -2.4052615 -3.6023908 -7.264838 1.6748148 -4.5018063 -8.835443 -4.3420005 -4.430864 1.5218561 -8.5611 6.999766 12.883387 6.4163723 7.335237 -1.2132912 -9.100938 16.132856 9.642848 4.22268 8.65254 2.605583 16.071737 -0.71000755 12.042509 2.775697 13.20575 5.5278206 -5.641466 -1.1767558 -26.125294 -9.647032 1.8802241 -16.9241 -9.641529 4.073051 -11.757275 3.4190624 -7.3136616 -0.8254435 15.564637 1.262487 -4.850458 -0.07946065 -2.3672962 11.432254 -0.121823356 0.8346737 -5.112665 4.5049257 -14.539418 -8.038181 -5.210879 12.456334 -0.14535478 4.3395267 -0.90482056 -1.8211517 0.08689348 9.897266 9.200148 11.377196 3.1403608 -2.215903 6.7633567 1.2027481 -17.23211 -4.8846874 -8.286389 0.38726592 -6.047823 -5.7045355 7.821644 -3.1081884 -0.2135254 -0.62952197 1.9991235 3.1763117 1.549892 4.517861 5.464255 4.6989846 1.13906 28.57778 4.3521123 9.198838 -9.251962 0.88312554 3.5930095 2.7060547 -11.799416 -4.766185 5.6871943 13.43632 -11.080615 -1.3209403 -6.258358 8.10742 -4.458777 6.6034427 0.2875426 17.922861 -15.526424 3.5452902 -13.867828 -6.7507987 7.6731834 0.4098941 6.146841	FAD(3-) is trianion of flavin adenine dinucleotide arising from deprotonation of the diphosphate OH groups and the imide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FAD.
67231	-1.165639 3.3997872 -2.5334804 -0.061744817 -2.618402 -1.3780082 -0.98175347 1.2334025 -0.97970796 0.6566957 1.974071 -1.6408294 1.4532999 2.4480371 2.1409838 -2.6411395 0.9696656 0.12018123 -4.6151004 2.4581287 -2.4760253 -0.89119285 -1.4799209 -2.0214427 -1.761933 -0.50395286 -1.5449642 2.9088252 0.5113524 -3.7473388 -1.5725026 -0.8961322 2.2409472 2.1221652 1.4901346 1.5230174 1.751121 -0.3322208 2.244344 -0.83167803 -1.4814953 0.94963133 2.332425 -2.473035 -1.8663673 -1.5818942 4.0200524 -2.11198 -1.1711445 0.3480267 3.83733 0.004672289 1.1987275 1.7516224 -0.45827112 0.7192282 -2.1053963 -3.6281543 -1.5623255 0.3911207 -0.54654455 0.7152643 -0.87918365 1.2263383 -1.6667806 2.9541779 0.3091172 0.48494738 -0.8742174 1.3463935 -0.3878836 2.2119303 -0.46315578 -0.03598246 -0.42963415 -0.22015849 -2.4857616 4.2693896 1.9687619 4.088936 0.053644687 -1.730996 1.9396993 1.6865895 -1.0385602 -1.2618082 1.0685656 -3.014536 4.0612607 -1.7875981 -0.37021506 -4.0430307 -0.0030198898 -0.36658606 0.14469507 0.49051085 1.6503114 -1.254983 -2.8589878 -0.39406085 -1.1603615 -1.8926601 -2.4113834 -1.159867 2.7521389 0.2223258 0.91538614 -1.4080192 -0.111836545 0.68599737 -0.58810306 -1.1480429 -1.0571941 -0.90517163 1.396019 -0.018282592 0.91468334 -0.55884564 1.5061331 2.6296096 -1.3646257 -0.31277502 -2.8882227 -0.4418703 2.4679441 -3.0513353 1.5730534 2.8383572 0.53654814 0.2085936 2.959465 -0.6539779 -4.0380607 0.40477368 3.5571148 1.3349566 -0.25082538 -2.573567 0.3798393 2.104759 -0.24405485 1.4140196 -0.1842739 2.5329268 4.829736 -2.133246 -2.399081 1.5330316 -1.73179 -0.04269538 5.0797753 -3.228245 -5.8139763 1.5082697 -1.5813435 0.29757297 2.3567948 0.4760167 -1.4705085 -4.1041746 0.5178237 0.067851916 -2.443244 0.39073294 1.6607122 -2.6604638 6.442799 2.2280025 -2.3501365 -1.030387 -1.1573244 -1.3146796 2.7925308 -0.115793794 1.7247628 -1.7364472 1.8549807 -0.47136548 -1.5294493 0.9576819 2.3535411 -0.33574086 -3.1270478 -1.0172491 0.15228641 1.1681948 -4.3617682 2.6385543 -0.44850075 -0.26783937 3.003319 0.7088965 0.33920664 -1.1351563 -1.0028185 -1.1638767 2.7795506 -0.3804812 0.658334 0.07362099 0.82543 -4.5041976 1.2734233 2.0979784 1.0496936 0.5853371 0.052447155 -2.8756654 2.141331 1.3981514 0.62463635 4.041054 1.7383028 0.4333642 3.5987396 0.7636473 -1.502208 2.935894 0.62902445 1.1203682 2.5941315 -5.494463 -1.3757232 -1.0175207 -4.1601524 0.30119246 2.4390776 -2.0866866 0.82001185 -1.1036912 1.7402059 4.7717814 2.7690048 -0.23368382 -0.6044987 -0.7563243 -1.7581177 1.4072111 0.9790076 -0.651176 -0.6434247 -4.891449 -3.5143178 1.2499832 -1.4964817 -2.2842236 2.57684 -0.95099425 -4.0923214 -0.57429755 1.7448504 2.5149589 3.727707 0.57077765 -0.52497643 0.81971574 1.4901524 -1.6088867 -0.44686958 -3.4157655 -1.4974982 -0.5912741 -3.3889568 1.901842 -2.6407359 -1.9386723 -0.5549569 -0.40038618 1.419292 1.7940176 -0.5607492 0.076562315 0.44135365 3.5443485 4.8477955 -2.7020605 2.0523815 2.9438336 0.46394563 -1.9877532 -3.0906684 -3.8320904 -2.402761 4.7829666 3.147865 -2.066448 -0.8123193 0.40290582 2.257167 0.6793356 0.11945096 0.2913013 3.4434018 -1.6942171 2.5571156 -1.5019324 2.0793347 -0.1556434 -0.55034363 1.6919572	1-hydroxy-3-oxobenziodoxole is a benziodoxole compound having a hydroxy substituent at the 1-position and an oxo substituent at the 3-position. It is a tautomer of an ortho-iodosylbenzoic acid.
114811	-2.6469212 4.783584 -0.99221694 -3.0034888 0.4440757 -8.20054 -6.3112793 0.99169 -4.5544214 0.36957493 7.992846 -5.173727 -1.07501 1.866235 0.18149334 -1.5714792 -1.2164311 0.030502286 -9.509935 4.948067 -9.886479 -2.9178135 0.05283066 -5.291837 -2.2754602 0.32412887 0.45184287 4.631305 -2.4791775 -3.5400035 -1.406841 -3.8232596 1.7923609 7.1455464 -0.12334925 5.9726624 2.15345 3.056895 -1.1569605 2.754787 -3.2493205 -1.5564258 1.3527622 -1.1310198 -5.405248 -1.8923851 5.758632 -3.414561 -3.1602461 3.707513 5.4751945 4.0324655 3.999851 1.9624671 0.79286087 2.819242 -0.89311856 -0.2896442 -4.0625367 -2.2921655 0.49101722 -1.0623304 3.8376918 2.8814428 -3.617983 2.5698118 3.6469514 1.13892 0.4709908 2.4518576 0.52079403 4.743251 -1.2488145 0.03205104 -3.7039146 -1.6928244 -2.4782312 3.7453172 6.739199 8.17483 -0.021541527 -3.3350105 0.084810644 2.472982 0.81874007 -5.3697424 0.46377486 4.2111564 9.230134 0.89517367 -1.7060695 -5.748657 -2.3821096 2.9393861 -1.9565413 4.5982966 1.8648832 -1.2016598 -5.7111006 3.4891438 0.698413 0.21837725 -5.3134756 -2.24114 1.6072388 -0.99389684 -2.8407645 0.47436202 -0.626728 4.7549477 -6.7401466 -5.491164 -2.1403432 -2.6856346 2.7227075 -1.5198861 0.7209153 4.021645 -0.8560155 4.9739046 2.5087688 -2.3001938 -6.266517 -3.4416611 5.071559 -4.573818 7.9477196 6.3428135 0.26654464 2.0178745 6.909558 -0.6969297 -6.8193064 6.082525 5.029198 -0.015022869 -0.44383204 -4.138563 3.9671283 -0.65539175 -1.420788 -1.1164763 2.5422444 3.1375086 9.6678705 -7.7237973 -2.9517608 5.6788883 -3.9264743 -1.3943528 4.7811866 -4.3789597 -2.8149557 1.1003442 0.2111209 -0.22049806 4.9594126 0.85817283 0.6950303 -3.051251 -1.8685422 -1.4697753 -4.723827 -2.1771362 2.198707 -4.3468595 10.87295 1.6277887 -5.1175656 -1.3756396 -0.8921711 1.602051 5.2502275 -1.6342452 1.8262191 -3.6383872 8.902789 3.0017974 -6.4330807 -5.579112 5.4813495 2.9070418 -4.4885907 0.8704733 4.3519597 3.9391756 -4.987837 2.8603687 3.2412598 2.5161161 8.277442 3.652669 1.2352248 -2.9960155 -1.9566381 -2.6609056 4.843415 -0.08222456 -1.2478412 -0.74412715 -0.7616064 -6.696897 3.4762573 3.9635465 2.5596054 1.9759134 0.3603883 0.21997258 5.5760856 3.1733663 -1.9074305 3.041235 1.7587955 1.9367348 3.8680482 3.632438 -4.586785 0.9184706 -2.289972 -0.7226738 1.9728998 -4.015079 -5.5499673 -1.058499 -6.498651 -1.5281825 1.7882073 -0.8937077 -0.025852509 3.0028822 2.4937541 9.099315 -0.5872337 -1.224577 1.9660801 1.0170915 1.2561742 2.2640023 -3.2919693 1.132535 1.7641115 -2.6467276 -1.5293149 1.4440873 -0.09822344 -2.2334487 4.233906 -0.12299436 -7.811855 1.1163154 2.9278626 6.2142954 4.5822816 1.3630142 -6.492924 -2.173139 4.627764 -1.7685356 2.609039 -2.4807298 1.8228527 -1.9020537 -0.19763525 2.2042868 -2.58963 -3.2488701 0.77558446 2.29899 4.1029367 0.5084472 2.2459235 -3.0587835 -0.4178585 5.5822434 12.421275 -3.2478387 0.46007022 2.0111015 -0.76609296 -1.1099228 -7.4366446 -3.7242937 -3.9084725 7.788285 7.159273 -0.49986932 1.3392148 0.5878839 4.196128 -0.013399376 7.559698 -0.09178401 6.493093 -6.8814654 1.3326356 -4.4337826 -0.9993203 4.209465 4.2989593 1.9354715	Florfenicol is a carboxamide that is the N-dichloroacetyl derivative of (1R,2S)-2-amino-3-fluoro-1-[4-(methanesulfonyl)phenyl]propan-1-ol. A synthetic veterinary antibiotic that is used for treatment of bovine respiratory disease and foot rot; also used in aquaculture. It has a role as an antimicrobial agent. It is a sulfone, a secondary alcohol, an organofluorine compound, an organochlorine compound and a secondary carboxamide. It derives from a dichloroacetic acid.
21626547	3.7344172 7.7364616 -1.7839373 -5.8093104 -9.198039 -11.867126 -10.001517 -0.572021 4.5383234 8.755653 12.377081 -4.975216 1.3658592 8.399067 3.0617197 -0.31997994 11.404326 -1.754887 -18.009594 5.275174 -1.6995491 -16.37838 -11.821849 -3.2657647 -11.421702 -3.6072 1.4734719 19.834332 -0.23117068 -8.803405 1.1607188 -5.13036 -3.0034907 7.2671056 13.622321 1.8309915 -0.46179247 10.276767 0.1648378 -1.7231866 -5.2321014 6.238577 9.088547 -7.939712 -1.7001323 -7.055837 -0.6963148 -0.87254703 -1.3477199 8.012697 12.850223 -6.9525957 6.2530594 2.1887877 7.053686 5.7887025 -5.204251 4.1944566 -3.4373548 -1.7304454 5.521383 -7.3628035 -2.3772635 18.269787 -5.247063 2.946772 7.7374625 0.9563078 6.7360497 0.6252465 -2.6026747 5.6208982 -12.321727 2.5822802 0.3501045 -1.62496 -11.438836 15.338677 5.3912334 10.100576 -9.260122 -1.7890588 1.9394296 11.262137 1.4968023 -11.387834 6.387001 -3.0799575 21.201117 -4.832311 0.44558048 0.37734908 -1.4674658 3.974291 -8.048939 4.002307 5.0096087 1.8952953 -3.206857 -4.7766476 7.963407 -10.536841 -13.103241 -5.2281275 3.8274803 5.084891 -4.4882536 -12.503738 -4.688523 11.93875 -5.554987 -0.5676168 -2.6409206 -2.439932 10.5774 -4.855379 -2.8021533 4.154763 6.7105002 8.829994 1.7101885 0.9405919 -2.877678 -1.7112204 6.4527774 -18.406189 15.939868 7.942259 -2.3055723 11.197425 6.4300103 2.765349 -15.436721 10.51233 16.126596 5.037572 3.2977393 4.4222517 16.887674 10.3022785 -3.1719117 0.22248347 -5.0049257 3.3969588 5.906685 -18.888784 -6.2274084 7.6277833 -8.161188 -2.2442129 -4.6538463 1.5889482 -13.810418 4.9515495 6.366892 0.77141815 9.967934 9.259177 11.615125 -6.393849 -13.451145 4.2074785 -3.7718687 -9.462875 -6.4424586 -2.8376925 19.33159 9.873985 -16.04918 0.09537108 4.274181 12.626737 1.9407934 5.2855086 -7.266824 -4.7651777 6.8414187 11.335172 -4.355993 -2.6386023 -2.8993006 4.0028114 -15.362588 -1.3613539 2.5436864 0.0716752 -11.073727 5.7924013 2.6671014 2.829312 9.142691 10.269929 3.4638348 -3.7374804 6.3263435 -0.6160147 14.359115 -0.5510899 2.1674223 6.9385138 -1.9538032 -0.53084624 3.7529593 12.084921 3.6546912 1.4274873 7.8063817 0.8095859 5.9621673 7.811357 1.290147 -2.7574346 -0.7438621 -11.578446 2.0958416 4.1278515 -2.0438082 -3.9719496 3.4172552 5.9239964 3.7971454 -0.51176476 -6.109622 4.6827726 -5.9190784 -4.460548 -3.2109063 3.8604624 2.412847 6.4443703 4.29933 3.5947514 3.4608932 -5.1558423 3.9330907 5.578287 3.9868047 -2.328747 -8.901688 -8.576807 -4.691723 4.182328 -4.8629026 1.4462316 -3.0435889 -6.3556504 -1.8194246 3.123641 -8.452067 -6.849424 4.621116 2.293537 -3.1125598 1.5015699 -1.0303979 3.070246 1.5503453 -3.6785786 3.117483 2.420935 -4.4878917 -2.9284618 -2.8000891 -3.0547194 -3.650732 -1.5388879 0.5192781 0.13690884 5.625547 -4.54653 -0.27246243 -5.2178607 -0.45648247 9.8457985 9.452954 -1.9141381 -4.130383 -0.06972331 -2.6245742 -2.7621915 -15.225946 -1.6346011 -3.7292156 4.4884653 2.3269784 -5.061648 -6.219275 -1.9767432 7.463116 4.619799 8.473949 1.602193 14.718126 -0.48739398 -2.4011412 -17.243036 2.9382055 -1.2903448 3.3845117 9.270666	Ajugamarin A1 chlorohydrin is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a neuroprotective agent and a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a diol.
25058156	-1.1073644 12.542268 -0.41522694 1.9117575 2.6245 -21.80164 1.6673473 5.6691484 12.498662 4.074803 3.4372194 -7.8720326 -7.113643 11.833384 2.8175466 -2.1675475 6.13021 -4.1725454 -26.433943 13.678447 -10.06175 -15.774367 -13.370644 -4.918992 -9.878905 1.2041595 -0.7200088 8.976683 -1.4514748 -9.295301 0.61079323 -0.5586796 4.727433 9.753037 17.644907 2.1114957 -0.59456015 9.378933 -0.3926164 -2.64816 -8.539003 7.681615 -2.2771964 -3.9672341 -9.367173 -0.7715624 2.2802577 3.7724216 -0.06312367 12.398175 12.580789 -4.0002503 8.034649 4.7959867 14.018756 -3.2805982 -4.459713 2.3425064 -8.0566025 -4.508088 3.3998203 -4.7203946 5.818058 8.43556 -7.6841393 2.330154 4.017448 5.49839 3.6993265 -4.268755 3.1108005 6.667345 -16.249615 5.3460774 -0.5608759 -3.7493067 -18.185144 11.914628 2.675306 5.639434 -9.249783 -9.800005 -2.496713 4.081552 1.0276021 -3.7024028 11.295161 3.7629476 10.116001 -6.8996487 -3.6307511 -1.8515244 3.1404448 4.5217767 -6.573453 -0.8598732 10.97811 -1.460767 3.2452784 -2.8522007 9.0059 2.3654442 -15.180661 -1.5345966 8.071101 0.16984218 1.8324037 -2.1042473 1.9987096 11.826879 -10.971591 -0.947261 -1.8864042 -1.0219066 16.338417 -6.6901693 -0.78782856 1.7872318 11.185886 8.06806 10.278852 0.6810154 -18.73388 -2.9671817 9.069854 -17.969248 22.189125 10.295401 -7.4199724 13.287616 4.858159 4.9562483 -16.814465 17.253654 25.679728 1.8848461 9.478668 -0.44976985 17.372177 16.596312 -1.3233064 -3.1664786 2.1844702 7.410538 23.923378 -7.606399 -5.807532 21.580091 -14.955582 1.8450286 12.1182165 3.319794 -18.45776 2.0850117 -1.6263309 5.612184 19.571003 11.572067 17.325024 -8.593789 -14.003919 0.6732731 -17.736822 -2.1839328 5.6015697 -8.124974 29.096987 8.448835 -12.8244505 -2.9768941 8.835724 10.263516 10.626752 -4.1637187 -1.7597218 -3.4364974 16.957613 9.527545 1.9674273 1.960294 -7.6075425 0.48437968 -9.060134 -1.7425104 6.1069403 -4.2733803 1.0432968 -6.5933313 3.205357 -4.8413544 10.898347 6.1855206 5.342517 1.425999 -2.4865065 7.869873 3.8896742 -2.7643216 -3.4476616 0.41645503 -5.024794 -7.28302 8.096923 13.688807 7.768399 4.1603413 0.24646604 -2.5852969 4.477816 9.112287 4.156591 -0.13167319 -5.2336264 1.9774518 -2.8318481 8.473124 -0.92322254 4.3265305 5.843569 -4.4463053 -4.3697314 -8.263075 -4.0787563 6.4455557 -6.8809066 -10.638739 -9.638893 -0.824483 2.899946 -0.2957142 -0.12005009 6.358262 0.59852046 2.3771465 -5.21921 -0.8796663 11.17149 -1.7607293 -9.82544 -6.3183136 0.7467715 -4.1089044 -4.5138965 -3.1984165 8.3124275 -1.2657737 2.5374198 -6.5840807 -1.783405 -3.0868413 7.675735 5.346039 -0.8556342 5.7723694 2.7935972 10.445308 -0.15406747 -16.425674 -5.0091877 2.950308 -6.176692 -3.8965414 -2.5973215 -1.0455817 1.953272 -4.586124 5.97958 4.017147 6.7869053 -2.2155244 2.0567954 1.7666323 4.704012 -3.5587158 15.755181 10.998353 -0.47982508 -9.4001665 3.1711557 6.002089 0.9314919 -7.5034075 -2.6310797 1.832965 7.584883 -11.8164425 -3.858055 -5.816174 9.955788 0.5395666 4.248892 -9.324471 16.974245 -6.000712 2.5979867 -13.012002 -5.364282 -0.9378735 5.404178 6.100302	UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose is a UDP-amino sugar having 2-acetamido-4-amino-2,4,6-trideoxy-D-glucose as the sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose(1-).
12032	0.2971148 5.221215 -1.4299242 -1.7910986 1.0242058 -6.4767504 -4.618881 3.2538707 -0.14496478 1.8733672 4.223625 -5.4284678 0.176951 2.08982 1.7050815 -0.8025502 0.018977787 -0.15727511 -5.7865973 3.2359405 -3.713441 -4.3494554 -0.4826863 -4.673576 -0.9128507 -0.44675645 -0.85458916 2.7655106 -2.125277 -3.7773113 -1.5572689 -1.6741256 2.283037 2.8327599 0.51141846 4.551032 0.014338903 3.2666578 1.1723335 2.1923056 -2.8976202 0.7977137 0.34146065 -1.294276 -1.2932768 0.97381616 4.1466694 -1.8271161 -2.3958118 1.0891767 4.9336076 -0.79516435 1.4929456 3.1176589 0.060138408 -1.4690416 -0.6375012 -2.5287015 -3.2555697 -0.6306604 0.7521362 -0.76873916 0.03100048 -0.23039314 -1.3658881 2.2402177 2.2518876 2.951271 -1.074682 1.9575899 1.9328556 -0.67744434 -0.9438584 0.25058663 -2.1147025 -2.5359359 -2.7821548 2.8854856 6.49445 2.890445 0.36430722 -5.0569496 -0.8967345 0.8609943 0.9230968 -2.5139208 -1.5991136 1.1480811 2.9078906 0.3427071 -1.0161444 -2.1904316 -0.28218052 1.6427907 -0.6214028 0.7634232 2.962596 -3.026429 -3.8690073 -0.09553696 -1.2882524 -0.944895 -3.0087588 -1.0141494 0.074544035 -0.69766444 0.43102998 -3.4086833 2.54374 0.1563758 -3.941309 -1.4042763 -1.8120619 -0.52129316 3.1156986 -1.2951 -0.40543675 0.45772165 1.3366914 4.116907 2.6975534 -1.6456563 -4.3492856 -4.042053 4.2516704 -1.6962641 4.555364 3.8619456 -1.2798295 0.49686658 1.1466293 -1.048681 -4.354318 2.393178 2.3223329 2.2669506 -0.061369397 -4.426871 3.8598137 2.859247 1.64086 -1.3296657 -1.1152998 2.2457101 6.8081307 -3.3062048 -0.9640458 4.6315928 -2.5036895 0.5999979 4.3309593 -2.5643003 -5.056305 -1.3760918 0.4231198 1.0644057 4.0959635 0.54782474 0.2880165 -2.005659 -2.164511 -0.8793109 -3.065693 -0.29763162 3.0926938 -3.443839 6.431643 3.2119372 -4.054587 -3.4466577 1.5032591 0.06725699 4.789511 -2.7112093 3.58479 -0.5346384 6.1374464 2.199045 -1.8658305 0.84179765 3.1442435 -1.4942093 -4.304103 -2.4453146 1.7190415 1.2454023 -4.535601 1.4384692 0.6581255 0.023690768 4.85467 0.8516046 -0.35581976 -1.1321948 -6.375368 -0.75248426 1.6967418 -0.6815932 -1.0871603 -1.7790772 -3.3485632 -4.753121 1.3339986 2.674148 0.027504917 0.14626107 2.4117327 -2.3975053 4.2091084 3.620008 -2.312513 4.819506 0.072669804 2.5653934 3.211869 -0.7108824 -1.3871464 0.7528064 0.099726334 -2.2791488 0.7338268 -3.4812136 -5.0544634 -0.8983222 -3.5036883 -0.8272049 5.4890723 -2.9050155 1.0654279 -3.5541368 0.9150783 7.223521 0.15479761 -0.63968694 -0.09297529 1.0859962 -1.559466 0.82202667 1.7450125 0.14971732 1.4634264 -3.4042177 -2.6050982 2.0060258 0.20182173 -3.1577606 4.1840887 0.60352206 -2.8710027 2.0759428 1.592933 4.1025844 3.4289744 -1.3720232 -3.956396 -0.7836689 3.181857 -4.465129 1.4350255 -5.424912 1.0456688 -2.6701183 -1.2424133 2.1215408 -3.0948493 -1.4611475 0.35276133 2.0134876 1.41009 2.598649 1.7895038 1.5117546 3.5130534 5.927018 6.714997 -2.741386 3.950701 1.1985335 0.80972904 -0.38277942 -4.2414365 -3.3356245 -1.313166 2.5341067 2.8789346 -2.721314 2.195846 -0.6334248 0.98613167 -1.2654846 4.623952 0.5706335 2.9155128 -2.6902294 2.9842381 -2.064159 0.89036286 -0.3257256 1.21315 2.5233378	5-nitroanthranilic acid is an aminobenzoic acid in which the the amino group is ortho- to the carboxylic acid group, and which is substituted para- to the amino group by a nitro group. It is a conjugate acid of a 5-nitroanthranilate.
3829797	-3.789819 2.5559573 -5.773037 -2.0043848 1.1619622 -12.897573 -9.355245 3.8045995 -4.180889 6.957549 11.516509 -11.841312 -1.0017056 9.679042 10.432372 -3.4551985 3.0107188 -1.3106898 -17.573908 5.505601 -9.335183 -4.088914 2.6778197 -5.9434 2.4951882 -3.4764345 -0.8290509 7.971082 -8.236313 -6.1325665 -6.0226603 -1.5082091 1.8511521 6.5475564 -2.9600022 6.3775144 -0.9941913 3.6986542 0.7608055 -1.2559646 -3.5179794 0.8919376 0.00708586 -2.1101449 -2.5399108 -1.5072777 13.666701 -8.227136 -4.8105817 8.280158 8.003922 2.7310073 6.3891654 6.216257 -2.1592293 3.854225 -11.941231 -2.8188865 -7.5625167 -2.7121637 3.9311175 -1.5521612 -1.2687994 -1.9464039 -4.9397206 1.5654076 2.548105 4.398964 -1.544584 5.1874347 5.4732847 -2.7785656 -2.494824 0.9350845 -5.150309 -6.6272664 -8.474651 9.666245 13.794941 13.47402 4.723423 -7.9363465 -3.3983319 2.8366466 -2.9232092 -1.4842436 -3.0940547 0.48795053 10.549991 -0.8005032 0.17435533 -7.4775157 -6.634113 1.8453562 1.4382484 4.003293 8.159257 -3.9148514 -7.7741385 3.9593923 -7.4174666 -3.4426823 -10.33422 0.5222063 6.4614663 -1.0557263 -1.0976431 -7.5060816 4.6088924 -0.68265665 -13.912343 0.17772412 -2.5003839 -4.087407 8.682832 -1.2723044 4.259649 -0.7146035 -1.6427202 12.578159 6.5549936 -3.4615228 -7.9358134 -8.584109 11.447524 -3.9658258 6.4850607 5.175271 0.33570912 4.41902 4.687586 -1.617146 -6.1333947 1.9196663 5.2651215 1.6067319 1.0748836 -11.638378 1.5897595 8.026617 -7.863304 -2.891085 -0.8663606 2.549105 16.424427 -3.0724483 -5.3798504 3.3572762 -6.7480187 -1.3661741 13.692156 -9.916372 -10.337235 -2.1236951 -2.5054927 1.9478524 5.575171 -1.1093949 -1.0098011 -4.9611416 -0.4863802 -0.38350433 -6.902395 1.3657519 9.961686 -5.5458755 11.886527 2.9335682 -5.3730073 -7.7005095 3.535012 0.6885 9.238321 -2.1479826 3.7312655 -0.10590702 9.996361 3.638473 -6.8471475 -0.4113921 7.2735996 4.945049 -8.046476 -3.8228252 4.2326307 2.434252 -7.8716054 5.9492564 -0.31085405 0.8857251 10.998405 2.1402133 3.5483317 1.2509534 -10.9564705 -4.9533725 6.5921817 -0.54876715 -3.1932797 -5.022116 -0.78129214 -18.83551 6.857345 6.968231 1.9324906 3.1444602 0.49216652 -2.1188312 10.503451 7.3655725 -7.1986423 11.175687 -0.24052848 4.0364504 6.743839 0.83017814 -0.41023013 3.5073352 -4.3330226 -5.1202745 -0.9975078 -12.402113 -7.4804854 -2.761548 -6.3087564 -3.3251476 11.303401 -2.5779002 5.262758 -5.2469945 4.579963 14.891654 1.5821699 0.84742874 -4.2813725 1.3434741 -3.2572849 0.05363652 0.5760431 -3.7144077 2.3395925 -9.718809 -4.612477 1.4598668 -1.9950911 -0.8266517 9.985816 -3.0203378 -2.948823 4.342586 -0.42730945 9.509336 7.054918 -0.73558044 -9.879624 -0.34429714 2.410396 -6.0988603 3.2069533 -6.993634 2.4629076 -7.4762177 -3.2321122 6.008497 -8.944316 -2.4857142 -3.4472146 5.6096277 0.084388375 9.584336 3.7649913 -4.446424 1.2725638 18.49166 14.036435 -6.0136533 6.8090353 6.5828085 5.4770985 -2.829002 -11.849434 -11.239543 -7.716025 9.226879 13.481503 -9.493163 10.879268 -2.0369623 9.034181 1.5261561 6.31234 -1.5921586 9.846005 -2.7342005 2.1793342 -4.4034214 0.9194062 2.749505 7.1535015 4.5631847	4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It is a conjugate base of a 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid.
6426848	1.122294 3.9111855 -1.8349468 -3.5672536 0.73502856 -2.8661644 -3.7963686 3.6081052 -4.411453 4.372756 7.1173406 -6.711837 1.6143484 4.8971868 2.6033719 -5.501212 1.2538135 -0.26534823 -9.186997 4.7623997 -5.3643837 -3.2803013 -0.98858875 -5.637233 -0.31055948 1.0362165 -0.20107925 5.9316463 -4.7382865 -6.519821 -1.1936104 -0.6690494 -1.6503487 6.8873067 1.742048 5.1783547 -0.77385175 8.118829 -1.254048 0.8971632 -2.254724 0.10448685 2.9445686 -2.5228624 -4.618238 0.51256675 5.212611 -3.3657491 -1.0341572 5.228662 4.352484 0.42238542 4.357431 4.204816 0.32276946 -0.2984196 -1.2905703 -3.781821 -4.10547 -1.5405278 -0.83090943 -2.3685312 1.3557913 4.957952 -2.622664 2.3405893 -0.2528492 -0.66125405 0.94559056 2.3120787 0.781018 -0.69793415 -3.1050174 0.47586685 -2.3914714 -1.4262285 -3.0657012 5.1723075 6.602841 6.403035 0.8555742 -1.7645152 0.63276774 2.3063478 -0.38589677 -0.6797731 1.1079762 2.548547 8.084906 -1.4589416 -1.1302747 0.89574206 -1.0054281 1.6331637 0.27850226 2.9740734 3.5922008 -0.7988259 0.09539719 2.10784 -3.4315517 -2.7983544 -6.0050564 -0.14829415 -1.0567886 0.93909055 0.7568703 -4.836316 0.15099916 4.250275 -7.042931 -1.3007513 -5.206406 -3.1209316 1.6530689 -0.08776903 3.399039 3.829537 -2.2832563 7.458094 5.1571894 -0.22709754 -4.9649744 -3.5809731 5.7322187 -8.033847 7.7880993 2.5801628 2.3673112 5.474651 9.953005 -2.1938143 -6.6564345 6.823674 4.852088 1.5545388 2.4713128 -1.0865947 5.504884 4.427422 -5.385135 0.7625947 -2.7499363 -0.19432905 8.693599 -6.886854 -2.439965 4.869527 -4.6758184 1.9924897 5.0146194 -3.7007742 -5.7750187 -0.100820825 -2.3051069 -0.78440505 4.1417127 2.4446635 4.587053 -3.8169403 -4.512592 -0.6355696 -7.949928 -1.7364728 3.9758544 -2.6486554 7.174177 5.816426 -5.4752474 1.2651839 3.692288 2.5442176 4.9078298 1.6357627 0.27597108 -1.9605443 8.829586 5.7028174 -5.2702518 -3.017798 4.6103334 3.957466 -3.6862397 0.61806744 3.169451 2.0029328 -4.1125364 4.8181834 -0.40513954 1.3937345 4.4290576 4.4340386 0.13175291 -0.09021409 -0.91848755 -3.4361448 1.8450621 1.5247804 -0.95701844 0.35826296 -2.8815608 -8.309247 2.275341 3.9697204 0.8133643 1.3166053 0.66649103 0.5696329 2.901875 5.6922135 -3.5529096 4.2707715 3.2459905 0.15255791 3.3682487 1.1293902 -3.4076822 1.5504872 0.117340274 -2.558206 -2.174905 -1.6598586 -6.6053557 1.838961 -8.226576 -1.4406049 3.6148274 0.20414665 0.7981403 -1.7905557 3.8067904 7.0240965 -1.0313962 -3.750852 -0.08584991 3.0836208 2.7290437 0.09575568 -1.670476 -0.055012688 1.596275 -1.2203803 -0.7532392 0.06769544 -2.299113 -2.2725878 5.570058 -0.5003655 -4.5089116 1.9806619 1.535885 3.314259 3.4768617 -1.7369868 -3.0536022 -2.093323 3.2029207 -3.01655 0.013521388 -5.290425 2.7700272 -2.2935069 -2.5533524 1.4096447 -0.080069035 -0.746853 0.6034782 -0.15135628 1.5341657 3.7584078 0.4186262 -2.158585 2.8238502 4.6274524 8.513977 -2.8850822 0.271497 0.080274105 4.040586 -2.76305 -5.9193497 -4.953599 -3.6145885 5.0246444 6.7622657 -1.8749917 6.83955 -1.364785 5.409055 1.3273764 4.8728867 -0.25101256 6.898426 -3.412506 1.571537 -5.3499885 1.0555011 3.5088842 2.5266168 4.2494073	Acetochlor ESA is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by an (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It has a role as a marine xenobiotic metabolite. It is an organosulfonic acid, an ether and an aromatic amide.
59774441	-3.3683593 6.5126305 -2.2210398 -2.57805 0.99213135 -6.563612 -12.269604 -1.4989893 -4.4298124 3.552325 9.112735 -5.206248 0.7750921 9.437195 1.2416129 0.24740972 7.4033704 -1.1091689 -14.092253 7.94057 -7.413801 -0.57762474 3.902712 -9.433638 -4.41329 -2.580032 0.14475387 10.720578 -0.014432706 -3.258735 -2.986401 -0.4312132 4.961058 7.2634954 -0.53794146 5.617779 7.2290497 3.5239978 -0.16157433 -0.66826415 -3.983475 2.5247986 0.7317255 -6.363935 -4.3364725 -7.372721 7.46271 -6.8612895 -0.016050443 2.2745485 8.8883 2.6020212 6.7716646 1.7255222 -0.9096717 2.3936188 -2.4536214 -7.88982 -6.9183435 -2.9480119 0.43730187 -0.19828139 -1.1614143 4.8483844 -0.65381354 2.1780381 2.141247 1.0144315 3.6254225 4.325682 -1.2442935 7.1650386 -2.2811732 2.1412761 -4.306399 -2.0170076 -5.4852805 7.619121 9.7534075 6.4118915 4.139213 -4.1791496 0.29833192 -0.4583767 1.6877296 -4.4261546 -0.5085789 -0.7777569 12.673154 -0.030185226 -5.8064227 -8.475826 3.601053 3.4636464 1.0855743 2.2015042 3.2616017 -0.8719655 -5.8268266 1.3739696 2.1280816 -3.690031 -4.0299234 -4.8769712 -0.021479562 4.6980963 1.250457 -4.331252 1.907579 5.6847677 -3.4618218 -5.103418 -6.546154 -3.469579 1.9800669 -3.8193226 -0.3577088 3.1060133 -0.3989373 2.9929702 5.3546805 -5.858602 -5.1192017 -2.9413257 5.688531 -9.635162 9.076655 6.4584026 0.6716485 4.8490367 7.268503 -3.7188196 -11.967659 8.820129 7.2276087 6.735379 -2.607167 -4.297709 3.1364405 4.9819527 -2.474613 1.4946445 0.05132383 4.952601 11.825952 -15.466025 -3.6953561 5.0943923 -8.046773 3.7366862 6.017294 -6.680002 -9.659399 5.5219975 -1.0208739 0.5054346 5.6130133 3.855029 2.8484228 -7.728036 -3.9962559 -1.1712846 -3.8265111 -2.3807986 2.7691882 -4.642066 14.782309 5.0961237 -7.040496 -2.880517 -0.85010123 0.80559194 9.862584 -0.34739116 8.029623 -7.5335045 8.455112 0.5569634 -5.5612364 0.3074684 11.075626 1.22646 -4.5536585 -3.8243964 8.084902 0.034448802 -11.651021 4.2690725 1.1983652 2.7980418 10.125172 0.39897048 0.9726044 -7.280186 -3.6857615 -2.387896 4.8083572 -3.3154335 -1.8663937 2.7338004 1.0194789 -5.3301277 2.3174613 3.9387162 -0.05492576 1.375861 -2.3104486 -2.5339108 7.914295 3.939028 -5.0331845 7.201415 2.878856 1.3165364 7.565236 2.8438592 -5.939394 4.661034 -2.0448563 -1.8212489 7.063707 -7.1542683 -8.575094 -3.772573 -9.520094 0.39210337 6.0303807 -1.6078244 2.5005429 -2.5352213 6.1472287 14.968359 1.3310663 -4.371128 -1.89236 3.6590953 -1.9284874 1.5064912 -0.61532587 -0.16079113 0.91613936 -2.3599823 -1.4093152 3.6668646 -2.0147266 -2.794612 6.252124 2.2642467 -7.576455 2.4366696 1.1011169 8.293585 8.3106575 -3.6327431 -8.387168 0.3048918 3.2935815 -7.0846214 1.9973038 -6.165482 -2.842947 -1.5989861 -5.7439938 1.6750014 -6.1633315 -3.6900496 -1.5013204 1.6800514 0.5926682 3.1017928 3.1879551 -3.6355126 5.623932 8.502103 14.81518 -6.446273 2.0772336 4.246134 -0.6251796 -1.5430197 -13.548715 -4.5268874 -11.687754 6.99857 4.406794 -0.27295914 4.497076 -5.557377 2.8552794 -0.06289369 5.154559 5.515179 8.064777 -5.034917 5.6385927 -5.561134 0.83279645 6.5992837 1.4835747 7.6538105	Flufenoxystrobin is an enoate ester that is the methyl ester of (2E)-2-(2-{[2-chloro-4-(trifluoromethyl)phenoxy]methyl}phenyl)-3-methoxyprop-2-enoic acid. A fungicide active against various fungal infections including downy mildew, blight, powdery mildew and rice blast. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an aromatic ether, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a methyl ester and a methoxyacrylate strobilurin antifungal agent.
9920984	2.6031504 4.3668113 -2.2785919 -4.008768 -1.0099903 -7.745924 -3.149622 1.9964949 -2.4815578 2.0441601 2.3851264 -6.5657277 -1.3972466 -2.0042238 -2.7661467 -2.0467012 2.207661 0.021940857 -4.5533857 4.1713586 -3.947001 -1.7723734 -4.5359235 -4.281713 -1.6405295 1.2091463 1.7323695 4.670498 -2.747986 -3.3870826 0.7507798 -0.08796288 0.48721534 4.8315887 3.6836343 0.08332729 -1.2223294 1.8367758 1.8878117 4.057445 -4.215705 1.0317787 1.5375142 1.1140136 -5.285507 0.6076046 -0.5765472 0.0782988 -2.0164917 2.169435 2.342255 1.1010134 -0.9623415 1.0163606 0.57891 1.3946733 1.0138249 0.2635796 -2.09785 -2.2607715 1.5150135 -2.9647229 2.4940724 3.5894432 -4.7980585 2.7077446 1.8423537 2.9880795 0.15687315 1.96279 1.0628861 3.511955 -4.860047 -1.4245757 -1.27218 -2.3358202 -2.2174819 2.488073 1.790553 6.1106234 -5.318302 -4.3888507 -3.0798912 5.934968 4.5361524 -4.8789234 0.0566952 1.5285035 4.505057 -1.1621931 -0.8802462 0.08278744 -3.0351157 4.343072 -2.729855 2.4323418 -1.1840334 -1.7554789 -2.9211602 -0.036557287 2.216402 -1.9905342 -4.3444276 -1.6073147 0.79356265 -1.4067229 -2.5471501 -2.0413008 -2.6600442 3.870123 -1.6536818 -1.0836467 -1.6809876 2.0243502 4.1031485 -3.6088033 2.2264593 2.8608196 3.329809 4.0725074 0.04121864 -0.15904436 -3.5080965 -0.18073638 1.7208347 -4.0109468 7.374264 5.11283 0.21075305 1.1842828 5.0234814 1.3303868 -5.661557 5.647314 5.394199 -0.8356597 0.50717485 1.8323065 7.1929383 1.578744 -0.5707288 -1.9514158 1.9041504 3.3362825 5.411559 -4.3935385 -3.4752116 6.473904 -2.8363254 1.397244 1.1034276 0.4342149 -1.6815277 -0.54841477 -0.24574715 0.8595525 4.9524903 3.183447 4.1572914 -1.768981 -6.4352303 -1.0877749 -3.8867474 -3.366407 -1.7727209 -6.584019 9.932074 3.144557 -2.636843 -1.2601006 -3.439851 1.4511193 3.697956 0.39110398 -0.10667799 -1.12357 4.2618976 5.603069 -5.111681 -4.6779 3.2302234 -0.60653245 -4.5172315 0.40661314 3.8998806 1.1084747 -1.5128546 -0.60307497 2.2155154 3.5569632 7.277993 3.5671422 3.4410865 -2.9859562 -4.22364 1.7002044 2.266461 1.0391247 1.6915282 -0.13851368 -1.5303687 -2.0124462 0.8592942 2.9508238 0.6710843 1.0737432 4.1229362 2.3501852 1.7805102 5.2819886 2.4036288 -0.5568796 -0.73443943 0.30175784 3.4419281 1.6942056 -2.4914904 -3.5586803 0.91323006 1.3170218 2.360752 0.12865204 -3.1353345 0.2653049 -4.8783956 -0.6155133 -3.6578445 -0.38822895 -4.975245 4.012887 -1.0565441 0.7377672 -3.6626837 -0.8714214 2.6602504 4.1230593 3.1478217 -0.13684247 -0.09292914 -1.6562374 0.9424491 -0.82029575 -3.023557 0.7521026 -2.5822387 -3.5899692 0.105849355 1.2372863 -3.5898936 0.29805878 6.635366 2.1019814 -0.9076668 1.6500671 -1.2572182 4.350218 3.9269433 -4.696125 1.7736781 -2.0011358 -1.7530363 -3.4199204 -0.65816337 0.17723021 0.67384917 -0.3517784 1.6751205 2.0354316 4.9660883 -0.30385834 -2.9167438 0.8433932 1.9616199 3.118992 4.330909 -2.0041358 -2.303519 -2.5894523 -4.063712 -2.5476398 -4.315249 -1.3862411 -0.17064907 -0.8323265 1.9586821 -3.1618197 0.3966562 -0.43177462 1.9052911 -2.8693607 5.941149 -3.0160553 3.8730824 -1.8019929 -1.7029542 -6.4006143 0.9593092 -0.9085903 2.235198 3.6171546	Asn-Pro is a dipeptide composed of L-asparagine and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-proline.
21592329	7.256264 5.589147 0.053371295 -3.7408125 -7.7657304 -7.3359213 -3.9287846 -1.8942125 6.0748773 10.827269 10.999299 -10.207497 -4.958154 14.465473 5.6427774 1.1936545 19.53402 -4.9218426 -12.204309 8.528782 -4.0707884 -19.204575 -11.378932 1.2938687 -10.725344 4.2085514 0.25107598 17.400911 -0.75997066 -11.104114 2.9694247 1.6133386 -2.0644717 9.8604145 14.896776 0.4479115 -2.4278717 8.489758 -6.388105 1.5745683 -10.6429 8.318074 21.673063 -4.1917934 -4.0836406 -0.78865486 1.1461096 0.0696594 -5.4527817 5.653373 9.78911 -8.642402 6.3589025 1.5494279 3.9652042 14.647822 -0.33347195 13.799158 -1.1543955 -1.5674976 12.835634 -11.380706 -4.498007 19.497135 -8.821879 -5.5970154 4.2255073 5.1275535 2.0301158 -5.468454 -7.188234 1.0851285 -13.168931 -2.5734332 6.272502 -6.526972 -0.7506318 13.511327 4.7810545 7.1887 -5.3579254 -3.9691267 -2.5593843 11.231859 5.273598 -7.86488 3.0595846 -5.897143 12.457849 -1.9779804 6.4772162 -1.8739874 -5.825934 5.2592945 -0.56274056 8.045419 1.246027 4.680141 -11.097342 -5.5741525 3.0020833 -13.689489 -8.448609 1.7324367 6.82136 8.423368 -10.8435 -12.313852 -4.6735616 12.406167 -11.166785 8.648703 5.1713862 -1.4654301 11.253293 -7.8975787 0.24374163 -1.7316256 8.78919 11.851741 4.1682754 6.347613 -5.6478357 -3.5377696 13.470021 -14.438671 11.55505 5.483823 -6.186582 10.709591 -0.547752 4.135805 -15.463837 3.824207 14.596385 6.7938275 3.9114208 2.6967227 17.278948 10.87577 -9.109911 0.6550486 2.5692632 5.8092117 5.396829 -12.651858 -11.487263 7.2872806 -4.8706727 0.4603601 -7.5506177 -2.4102716 -9.585144 3.9406424 9.482622 -0.061780028 8.423205 7.4553914 12.119934 -5.419512 -7.6826487 2.0808654 -7.4568577 -2.8343885 -17.031645 0.016101986 16.2214 3.880903 -10.552496 -5.900593 4.421395 8.976887 2.213171 0.8450017 -3.629517 -3.250993 1.3820131 11.385471 -3.6323063 2.4057322 -7.0243707 4.28314 -12.007109 0.860801 7.8915806 1.233108 -9.872346 2.3485599 3.3876216 1.6906416 12.969845 6.947465 7.1055865 -9.288639 6.3543196 2.105707 11.692795 -1.7455276 3.6718643 3.1323342 2.4241934 5.0006876 7.2492795 13.1651 4.159271 4.8961887 10.159801 -1.2648602 5.697736 9.412336 2.248268 -0.62220216 -11.102012 -9.207358 6.347161 2.039486 -1.5164032 -4.160275 3.878763 4.1629324 6.940293 -5.8711042 -8.375014 0.6118636 -0.9946811 -13.501729 -4.749103 6.4901767 2.0895932 10.752777 -0.80769527 3.0507913 3.5476038 -5.872682 2.5878775 4.7337236 5.110776 -0.022077344 -6.3814335 -15.885733 -6.437881 1.7445693 -8.031665 3.6005883 -7.912336 -4.7461567 -1.6922257 8.465366 -6.2889633 -8.325098 2.8189309 2.516131 -5.651345 1.9669601 1.7675426 13.004124 6.704195 -6.4264216 3.4516802 -0.057036325 -12.294406 0.8814901 -7.293478 -0.25876614 -4.749991 -8.009945 5.7602606 -1.0693282 7.9996233 -6.507987 1.2563146 0.5412961 -4.826937 15.859693 9.71993 0.38635483 -4.8500977 2.5471692 -3.7966108 -6.998171 -14.100957 -2.8945534 1.1877184 -0.22521405 -0.5184585 -8.073116 -14.8621235 0.7523705 12.877635 5.5096745 10.65431 -5.487454 20.165453 5.818335 -7.39126 -19.01622 1.26268 -6.0599275 6.5101433 10.081732	16alpha-hydroxygypsogenic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy groups at positions 23 and 28 and hydroxy groups at positions 3 and 16 ( the 3beta,16alpha stereoisomer). It has a role as a metabolite. It is a pentacyclic triterpenoid, a hydroxy carboxylic acid and a secondary alcohol. It derives from a hydride of an oleanane.
536905	-0.8260016 -0.059893765 -0.51948726 -0.7083986 -2.2508137 -1.0742608 -1.0386059 -0.8863977 -0.12180782 0.45635894 1.0632311 -1.0502894 1.0405955 -0.49313915 -1.0437547 -1.409629 0.71724117 -0.43754363 -4.1421175 1.1300418 0.1275186 -0.391608 -1.1258502 -1.9077184 -1.7532977 -0.84218186 0.3059456 2.5211382 -0.344491 -2.4761598 0.47872394 -1.0475656 -0.48970187 2.003316 2.8083882 0.1847561 0.281459 0.75342375 1.2969726 -0.42736793 0.30176067 0.534283 -0.8054522 -1.3411915 -2.080374 -0.7984969 0.9254544 0.14527084 -0.2848252 0.7763791 3.1815805 0.47631586 0.117019825 1.5724598 -0.0772517 -0.060654752 0.98226345 -0.6844038 0.09420166 -1.6029532 -1.1567477 -1.3004117 1.0598797 2.9281182 -1.5348299 1.8305105 1.8924494 -0.18347831 0.08105948 1.2415504 0.44207066 2.637456 -2.8841074 -0.61712354 -2.8843584 0.27722073 -2.3463492 0.033012904 0.8960055 2.5621073 -1.2678815 0.076372154 -1.0752783 3.5253456 0.09450928 -2.1260545 0.6438711 -0.403619 2.6106844 0.70315826 -1.5315136 -2.0018082 -0.670229 1.3323408 0.053053312 0.7776271 1.5984608 -0.37237856 -0.95300704 0.16437475 2.3951125 0.1282389 -0.023892283 -0.48823202 -1.7044425 0.3982132 -0.31323722 0.2587461 -1.1155996 1.5713326 -0.24480142 -1.332008 -1.7446207 -0.9087945 0.13530816 -0.17616583 0.10603649 2.005555 0.48739883 1.5436713 0.28022796 -0.8593724 0.49245644 0.12171206 0.16578716 -1.6763277 3.2419982 2.043848 0.075471 0.8244771 1.9458001 -0.8848763 -2.9544275 1.4467814 1.2430204 -0.48055124 -0.80726504 0.084104344 3.2018287 0.87030476 -0.63339055 0.32415357 0.8438014 0.8474241 2.2284203 -3.917217 -2.1984475 1.4714706 -1.6519555 -0.321169 -0.81184447 -1.0414394 -1.4117328 1.6392007 1.7392213 0.014203891 -0.22722277 1.561966 0.26734596 -0.16495942 -1.369355 0.23878904 0.7543471 -0.91643786 -0.6379543 -1.6430937 2.9495125 2.084898 -1.2448403 -0.3321303 -1.2240566 2.27384 1.1866539 -0.30197728 0.18673816 -1.9149442 2.8935156 1.3427844 -2.5002105 -2.8192096 0.7773063 0.19392195 -0.18218489 0.54486525 0.39365292 0.91684675 -2.4702697 1.0729907 0.854952 0.9831343 2.6766486 1.6870568 -0.109723955 -1.6294806 0.629457 -0.94106686 1.3897212 1.1914983 2.0024652 0.0373042 0.09978822 0.36276877 0.9836821 1.0417649 -0.40732235 -0.9802809 0.17705199 -0.16709921 1.0628805 -0.21343175 0.007644452 0.55028117 -0.14314839 -0.40044588 1.5128034 1.7469355 -1.3674423 2.197388 1.7801352 1.4707736 0.7054545 0.85561 -1.0834321 -0.2832566 -1.9597033 2.1096008 -0.7339011 0.5289048 -1.0634412 2.6150696 0.6904151 3.0116756 -1.8455 -0.32025468 0.58755064 0.5195658 -0.51750356 -0.085241646 -1.3192301 -0.90017545 1.1610508 -0.035595357 0.8555336 -0.57285845 0.0009224862 -0.323656 0.38516754 -0.700285 -2.3856168 0.1526391 0.3730096 0.48784953 2.270476 0.7844825 -0.107616134 0.09000358 0.71705407 -1.462757 0.93491393 -0.04584621 -0.74097455 -0.35597184 -1.1147689 -1.2597141 0.39543283 0.19525021 1.7820671 1.1219292 1.483055 -1.934091 0.19322604 -1.2418275 0.432219 3.576068 2.8017933 -0.8257793 0.60306585 2.2545772 0.09313085 -0.5916302 -2.850024 -0.65535533 -2.6864743 0.7021292 1.6752887 0.2018953 -0.9339373 -0.23006444 0.7653245 0.96413934 2.9737515 1.1627944 2.0117068 -1.9273207 -0.3973911 -3.0694287 -0.86415374 0.9402596 1.7309195 1.0306273	3-cyano-2-butanone is a methyl ketone that is butan-2-one substituted by a cyano group at position 3. It has a role as a metabolite. It is a methyl ketone and a nitrile. It derives from a butan-2-one.
5459964	0.3969583 1.8984144 0.8736739 -2.819278 -1.543907 -3.0051346 0.28921393 2.6975844 -1.2573364 1.9346523 1.5476991 -1.4432646 1.2637287 -3.8590982 -0.96072716 -3.1869886 0.5176042 -0.16690429 -2.7879498 1.8550645 -2.5453672 -5.132057 -2.444933 -3.6298273 -1.3665471 1.6114974 3.1200404 1.9813037 -2.239561 -4.9153767 -1.7065556 -3.672752 0.88279253 3.6903036 1.1991241 2.8073218 -0.11587684 3.807991 1.0215079 5.464008 -1.8483883 0.5747863 0.5105929 -0.19345786 -2.9411824 1.0708325 0.19539478 0.7033842 -2.5763953 1.9100782 4.2401557 0.21908703 2.2354758 2.9829855 3.0721982 0.2875293 1.5191456 -0.31311163 -0.18811178 -0.48755425 1.3401879 -1.1681974 1.6792495 1.2499535 -2.032587 1.8358846 2.1805458 0.338624 1.6559855 0.46182448 1.6671478 2.909301 -4.3921647 -0.17539653 -2.416212 -2.0327115 -2.966195 -1.4782573 0.51672274 2.0946543 -2.9774823 -3.9352338 -1.6065774 2.018614 2.115899 -1.914466 -0.89900184 2.1655622 1.0235647 0.775747 -0.80143654 2.3209035 0.276738 4.298384 -0.7777874 1.0025797 2.5638454 -1.3153471 -1.5628059 -0.5714294 1.701144 -0.3885864 -2.2308352 -1.9749593 -2.0503826 -0.97519314 -1.6381035 -2.565664 0.46929884 3.1909184 -1.4147602 -0.8078834 -3.4794774 0.87864196 0.93145657 0.06186291 1.8002411 1.5532278 0.11785421 1.9796066 1.5586997 -1.3196294 -1.0286754 -1.6183658 0.7378846 -2.2861412 4.288485 3.0305307 0.47950172 2.426316 3.1065323 -0.375503 -3.3234472 3.2200856 1.6033005 -0.076386794 -0.30112126 -0.42518455 6.8918977 1.0203477 0.27418762 -0.5386963 -0.49245685 3.314191 3.8666635 -5.719207 -0.6880746 3.0073376 -1.0983772 0.9236017 0.03400828 0.09238774 -3.2066672 -0.22609386 0.7169647 -0.048328668 4.262498 1.7013913 3.9055622 -1.2509605 -6.3038764 0.9762056 -1.8121898 -2.4995682 1.6769878 -3.4233348 3.6325932 3.4725535 -4.307102 0.42424685 0.2720786 1.808841 1.7106105 0.7768785 0.22608425 -1.0541134 4.108329 4.1445503 -1.8841491 -4.176837 2.7771513 -0.7859609 -2.3581367 2.0352764 1.3666017 0.060521767 -3.3466215 1.6951301 -0.0045149773 1.9106476 3.5816193 3.6726356 0.82794917 -0.69563305 -2.273956 0.16687994 2.1744058 1.9355208 0.7629431 -1.1098853 -4.182486 -1.2748351 1.8088949 3.8878622 -2.0746036 -2.0361726 2.1377332 2.0414064 2.065363 2.6521666 0.11784908 0.6322164 1.06955 -0.97226804 3.090503 -0.21978344 -4.3558316 -1.7286232 2.26028 0.6949432 0.91946584 2.828198 -3.427852 1.7881428 -4.672954 0.7703627 1.1431975 2.2612169 -2.4618504 1.0339358 -0.2218054 1.695107 -3.9290292 -2.2815351 1.5181708 1.0249034 2.1257703 -1.4019055 -0.6979629 -0.2947436 2.0828388 1.2115377 -0.048110016 -1.2875804 0.9796567 -2.908737 0.43602845 0.6840547 -1.7028546 1.0231545 3.333707 1.4401168 -0.3840872 0.65467286 -1.4840467 -0.1326262 3.348618 -1.8182808 0.27721927 -2.399592 1.1437155 -3.9022303 -0.74832976 -1.528582 -0.2469877 0.9124393 0.46215108 0.6207888 3.05614 -2.3459392 -1.1376755 1.0821891 3.7146332 3.3783164 1.7870634 -0.6403982 0.043503013 -0.5835761 -1.2752292 -0.039875746 -2.9228053 1.0575712 0.12970875 -1.1125463 2.654686 -0.49526227 0.83775187 0.73371375 1.734714 -0.24093087 6.559974 -0.26082528 2.2085812 -1.0968097 -0.19008182 -3.323633 0.68585503 0.53185207 3.3647344 2.003807	N-methyl-2-oxoglutaramate is a 2-oxo monocarboxylic acid anion. It derives from a 2-oxoglutaramate. It is a conjugate base of a N-methyl-2-oxoglutaramic acid.
14073079	1.8588989 20.01479 9.4708605 -18.054012 1.0399232 -35.04664 -4.5586786 9.789715 0.898753 11.682412 13.756671 -21.69474 -8.733022 -0.044466317 2.0555198 -8.71467 4.2918224 1.4684446 -47.854042 14.020786 -19.213743 -29.397041 -14.398114 -33.048397 -15.106928 20.023048 7.755823 24.634165 -10.054772 -19.531214 7.326101 -16.11984 -0.18631428 23.963745 33.89526 14.430047 -16.963797 40.12046 -4.6627183 14.856923 -18.595531 -12.757512 -0.3014008 -3.3192852 -23.955383 -0.47423744 -7.060513 16.803263 -6.800721 38.171776 24.945442 5.0038886 23.837976 14.144584 26.057362 -11.693608 1.0804467 14.447764 -2.2546756 -10.644384 4.0042715 -32.226498 6.2333326 35.74741 3.5460458 -0.656402 7.518 1.2277846 5.2034974 -13.497237 0.15185475 2.3304296 -23.099829 15.189091 -4.6818323 -4.802231 -21.358047 24.825878 2.7689369 8.054013 -27.204891 -13.72441 -3.8559787 19.459839 12.895731 -6.9977837 17.251406 10.136863 36.005264 -14.191372 5.269125 10.733842 10.058118 2.662509 -0.09140886 -2.0192957 12.399987 2.9310865 6.130721 10.613832 24.248692 7.5878534 -27.263601 -4.9717402 -4.8689623 13.387446 -2.1632843 8.238281 8.287067 25.810202 -19.040018 15.520195 -12.980805 -6.31933 22.618746 -14.401708 -11.826647 16.639923 25.670422 29.331623 32.398354 13.3255 -28.535753 -4.951002 19.13587 -51.26815 32.451427 35.107594 -13.205703 22.570366 22.2427 -5.270557 -26.619492 28.249996 41.152676 -3.6927497 13.135043 1.2936531 49.90592 14.088299 -22.704731 1.360741 6.539551 17.416073 48.53612 -43.77978 -20.13718 41.700375 -30.280632 4.099774 13.705418 6.2347803 -27.022518 11.992409 -7.9387636 13.932646 34.2938 34.675434 52.929184 -7.9311204 -41.582485 3.8307204 -22.51257 -16.29597 21.339083 -0.40208462 46.27315 25.877495 -23.127207 15.585763 16.162825 31.825073 8.287948 -3.7438557 -11.021295 0.27677578 49.186302 30.138603 -31.084175 -30.611237 -10.5086975 3.880614 -24.27845 7.4645405 17.77166 7.8332334 -1.3206104 -7.3949156 17.817215 18.407694 15.6203 32.72205 -1.7430162 3.2801323 1.8843055 13.279635 8.080052 16.111832 15.41923 4.4564342 -11.543916 -0.9322048 14.348705 22.60397 11.595323 -17.794193 1.0610416 -1.0941068 1.3518559 9.734941 -2.0879204 -4.894513 1.9402007 -22.051466 -3.351474 9.318453 -18.276022 -4.971635 24.949482 -13.792368 -7.9335446 12.837136 -11.827467 22.854088 -44.724026 -5.8379054 -22.533293 7.769081 -10.890485 24.974651 0.7644066 7.3185453 -9.013911 -8.165959 2.226491 -0.7324115 33.321426 1.9065874 -28.806366 -9.340612 -3.785516 -8.1547575 5.971805 -9.074367 19.534641 9.186502 3.7366188 -13.741286 -13.116592 14.969733 19.15361 2.9453282 -9.072654 13.555157 10.382988 1.1626196 14.546731 -30.639833 -21.266891 -3.935505 -4.423406 -20.337234 1.504706 -9.602285 13.856755 -5.6214795 12.459074 -6.187479 29.821857 -12.537984 -8.325994 -5.847958 -0.4224023 6.46102 21.379644 41.033714 -11.627295 -15.5531845 22.259172 -0.5571409 -10.760016 -2.0280266 -2.1055894 -2.156424 31.633059 -1.5453827 -6.1533995 -3.5830684 28.552446 15.06703 25.602367 -6.128333 36.99033 -5.5308304 10.0508375 -35.727562 6.2554045 -6.1046004 20.522028 16.324165	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:0) is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/24:0). It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
71627201	1.6126667 4.791716 2.59266 -4.0547767 0.39372092 -7.868443 -2.571351 4.3192754 -1.881154 2.6131923 7.4270334 -5.26534 -0.14458527 2.4745774 0.062692255 -3.2501888 -2.6325336 0.86323285 -5.5913525 2.8518553 -8.340026 -4.5623636 -4.8023887 -5.5040503 -1.8479465 1.7709836 0.36609018 3.6275432 -2.7350266 -3.615431 -1.9863989 -3.8946428 1.3780826 1.6907463 2.1302986 2.7005882 1.4892664 3.0879276 0.44574165 3.2871025 -4.1807013 -1.4955158 0.16508198 -2.7751083 -2.873995 0.79979724 4.98475 -1.6226517 -3.279889 1.1324857 8.809081 -0.47967353 3.3635037 2.9667883 2.6899838 -2.1783516 0.17526889 -3.7019088 -5.056836 0.018183503 -0.10077538 -0.8353115 -0.2070868 1.4219807 -0.2618996 3.1073775 0.80314934 -1.556853 1.6202382 0.069703385 0.22305071 2.8058293 -3.044386 0.43396693 -2.9587302 -0.26249063 -4.8595233 1.403343 1.410482 3.9625835 -0.3336541 -4.9220877 -0.4028391 -1.7574898 -0.35572857 -1.8839662 3.7081165 3.1378953 2.5849373 1.3246891 -0.8494299 -1.7141352 -0.7345993 -0.7477805 -2.9755874 1.4969194 3.5789945 -0.71024907 -3.0728812 -0.16689491 1.6637882 0.8605984 -4.3226843 -2.8988078 -0.93516564 -1.28371 1.004855 -4.3371477 2.1574557 3.2701488 -3.787154 -4.689079 -2.6517608 0.36495858 6.25441 -0.25179172 2.9907982 -1.6908972 3.635415 1.6618893 4.621537 -1.5452636 -7.912176 -0.9064923 3.8598876 -5.54858 5.2836823 7.4232903 1.4038111 0.64198184 5.0984178 1.0583153 -5.2247524 1.9676781 3.9850068 2.5653396 2.25273 -3.4242594 4.770612 0.65428615 -0.097802766 -0.0450586 0.90661997 5.2952065 8.281109 -5.4385624 1.8685209 4.216812 -2.8283093 2.1386952 5.193999 0.11773074 -8.452198 -2.7945323 0.504171 1.399101 4.5192037 2.752198 2.1204922 -1.8118434 -2.8318772 2.2998142 -2.7755 -4.2454357 3.7034104 -6.0763364 6.76561 1.7860659 -5.794337 0.6082846 1.4339327 3.168636 3.1101947 -2.4779668 1.4211155 -3.5638764 6.5977235 0.7899107 -0.43624353 -4.315389 4.8745193 1.3379508 -4.4573946 -1.2902277 1.6751568 -0.8648371 -3.596524 1.1586019 1.0214556 1.6510885 5.443781 4.708795 0.16628288 -1.9967716 -6.754106 -0.27318588 1.2669319 0.90015095 -1.6248549 -1.1783162 -5.1121597 -4.757592 2.3121257 3.449091 1.5678937 1.4937067 1.087985 0.9121559 5.7348895 4.8374968 -2.3167233 1.4822184 -0.21637648 1.1419564 1.254706 0.64213204 -3.4885087 1.9859374 3.2050567 -0.4321008 0.2749567 -3.6646738 -4.4287004 0.19185308 -5.7213326 -1.959421 3.2160568 -2.1341262 -2.2919052 -0.08976352 -0.60761946 7.5381494 -0.77254504 -1.9748659 0.7272093 -1.3374379 2.255061 -1.9317654 1.3115728 1.303182 3.2134316 -1.4522988 -1.0863702 -2.194476 2.7338438 -2.938583 -0.1005954 2.2300591 -2.811921 2.1007404 1.8567832 3.1898124 2.1313853 0.81791955 -3.0226405 0.6983552 2.4045486 -6.0161147 1.9214745 -2.7744942 0.9785946 -1.6212983 -0.22259147 0.3307401 -1.0527587 -0.008369986 -0.3164596 0.34913397 3.6949158 0.65933716 0.3242375 1.3569646 3.2947032 3.4787555 9.200473 -1.9193671 3.6496887 -0.36815453 -1.6654878 -0.13181028 -1.5567461 -6.487135 -6.955256 2.4154491 4.662964 -2.3511968 2.6141052 -1.0516036 2.8698077 -0.51231265 6.3179054 2.6004796 3.8548422 -3.684659 1.0728112 -2.6450124 -1.6766691 1.643248 3.2229676 3.3427966	O(4)-phosphonatotyrosine(2-) is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups as well as protonation of the amino group of O(4)-phosphotyrosine It is a conjugate base of an O(4)-phosphotyrosine.
56600472	0.99456304 7.0817785 0.7838119 -8.188725 1.9831976 -10.322902 -11.220477 7.5092964 -8.122338 6.6695666 13.275138 -13.964913 2.873523 8.103989 5.316588 -5.484149 5.281633 7.92797 -16.912395 3.7261686 -5.8343554 -5.8335934 -1.0028516 -15.279701 -2.2267466 5.9243536 -2.4847383 17.081545 -7.8118143 -7.7142925 1.6709483 -7.1645827 2.2132008 6.7877655 8.769327 9.415955 -1.9545921 14.401413 -1.217066 3.607165 -3.0905142 -6.3560667 0.34198374 -6.945484 -6.2645392 -2.672783 7.2761474 -2.0404067 -1.322159 9.96209 12.561757 3.0267568 10.056413 8.549024 1.9144167 -5.952962 -6.028854 -4.599271 -2.6997879 -2.8979576 -2.5602283 -12.526462 -4.0061255 13.944245 5.623483 1.70451 1.0829532 -0.81598014 4.8419824 -2.4966273 3.4303849 -3.9566371 -3.764715 5.29853 -3.5637672 0.4666863 -8.547873 17.7789 9.398837 6.171495 -4.0177126 -3.1832628 4.414211 7.6881995 2.1416912 -0.99096334 2.4886308 -1.5327784 20.758642 -11.081666 0.7600602 -0.89039665 5.2460203 -4.0716934 -0.6897174 -1.8786483 1.2812059 -0.08279739 0.4851702 6.3296976 2.7612662 -3.1685336 -10.19532 -4.4105616 -3.817493 8.249913 2.1253633 -4.5439343 7.4592624 9.747751 -8.053242 3.140794 -12.30186 -3.0384908 7.724543 -3.000864 -3.2191353 4.5518346 9.15467 15.790971 15.1179905 2.3543286 -4.7611613 -0.99061346 13.645101 -24.091158 11.654489 18.363613 -3.6869547 9.597273 13.24311 -5.5460916 -9.803327 4.759167 15.79086 2.8660557 1.9517401 -2.3129468 13.362573 8.187028 -6.927273 0.0837789 1.2659156 8.710315 16.608875 -19.76052 -4.510452 9.744375 -16.102484 0.49672964 8.398796 -4.3406816 -17.549511 3.7449327 -7.5839944 4.0417576 7.221452 8.737532 14.501213 -9.184497 -12.497925 3.2216861 -5.17559 -10.231423 16.938118 -0.9805787 11.908386 13.23302 -6.1076455 3.0058062 3.8903732 9.713873 4.2910714 0.52532357 -0.6507225 -0.9803708 16.478165 4.257745 -14.5336 -6.58587 5.054944 1.1647627 -12.022635 -2.2585883 10.358895 5.0521994 -7.784723 2.7685578 4.2886024 8.431565 8.221221 8.212232 -2.2439702 -0.13954824 -4.266139 -0.29630846 7.111529 6.29549 4.0433435 1.3971945 -3.4486918 -7.072698 3.57903 4.8582244 2.4236572 -6.014338 -0.5277482 -3.1552496 4.84811 2.3122368 -6.495368 5.313521 8.50348 -11.289068 6.3397613 1.0091462 -3.7331872 -0.6262122 3.9843032 -5.961618 0.31091368 -0.7650466 -13.979155 -0.8953147 -21.77105 3.383664 1.0588025 -4.117943 -2.6732795 1.2940462 5.572896 9.5246 1.3363332 -7.8322444 -1.4753056 1.2648574 9.0857 1.694155 -6.5716224 -3.4655366 -0.37577105 -9.990184 -4.242281 -1.7289691 1.8830035 0.57217896 6.208999 -0.55420136 -10.344238 10.035265 8.942047 6.2402005 5.3158154 2.0237312 -2.297158 -3.89166 11.896584 -9.143108 -7.765222 -14.42176 2.4734201 -9.586218 -6.2351704 0.4784478 -3.2632508 0.4406835 -1.1918776 -4.729934 7.890922 3.0632572 -3.276483 -6.74593 2.075391 10.560181 10.764435 7.6098866 -0.42419297 3.3700964 6.760828 -4.326373 -14.999448 -4.113416 -8.218533 7.615062 11.987672 2.6582673 4.7288055 -5.248077 13.603906 7.2962112 7.060021 3.7883544 11.27574 -2.6297112 8.601538 -8.13142 5.24466 -1.9394178 2.736061 8.890047	7-demethoxyegonol-9(Z),12(Z)linoleate is a fatty acid ester that is egonol-9(Z),12(Z)linoleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles and a polyunsaturated fatty ester. It derives from a linoleic acid and an egonol-9(Z),12(Z)linoleate. It derives from a hydride of a 1-benzofuran.
86583466	1.4601048 2.7841465 1.8941622 -5.613727 -1.2208425 -6.1830926 -2.1433868 2.8916306 -3.7451208 2.8653438 7.4211707 -4.5423326 2.5919116 -4.300869 -1.4076631 -4.1416583 -1.4672942 -0.3127839 -5.325367 2.213188 -4.517217 -4.7469726 -2.9331625 -5.851837 -1.8859503 2.4802163 4.710925 3.7029343 -2.458118 -4.931773 -1.2548254 -4.2852545 -0.54559916 4.0093527 4.0975184 2.4958568 0.47708437 3.0864863 2.2304718 5.7350574 -2.5738523 -2.3967283 -1.5833582 -1.2603878 -3.3025942 1.6745384 -0.23165107 0.0772488 -3.556135 2.8798072 5.949735 1.2077849 0.6765151 2.3029451 1.7882912 -0.27298334 1.7377365 0.4478936 -1.1620908 -1.0184567 0.5762614 0.17372254 1.9479288 1.2145575 -2.8895442 2.9457984 2.8575094 0.713713 1.8894671 -0.81258875 3.0704844 3.3940382 -5.3731766 -0.5437918 -4.1412606 -0.83938444 -4.6927757 -0.040317807 1.3031486 5.9934735 -4.4784484 -4.116461 -2.4332545 3.608334 3.2653189 -3.2471142 -2.131438 2.6041403 1.0207394 1.5041533 -1.3728268 1.3285862 -0.7686027 3.233808 -2.8771458 0.34436268 0.8088475 -2.147055 -3.0992293 0.35745037 3.6546588 -0.28001982 -3.1072454 -2.1015282 -0.8013494 -1.0483683 -0.19562253 -2.8091502 -0.33769056 2.2483876 -1.9578797 -2.5469754 -4.1993375 0.018194221 4.2698965 -0.89133847 1.1364229 2.5096576 1.4761767 3.0028486 3.3994563 -2.4818764 -1.2121854 -1.8137437 0.65426767 -4.5667734 5.297375 5.4152246 -0.99187076 1.0027766 4.348375 -1.902932 -4.500951 3.3662028 2.1358695 -0.63803756 -0.055635683 -1.6116778 7.4153924 1.0737679 1.0096362 -1.5524805 1.5870544 4.2720227 4.497521 -6.293355 -0.97728014 4.5625057 -1.5913521 -0.035820514 -0.0738827 1.7832575 -3.0128002 -0.55134594 1.4403667 -0.40175754 3.2906404 2.061527 2.75834 -1.8857055 -5.3001513 1.4344321 0.45040607 -3.9902773 2.9492064 -4.7737393 4.5216026 3.5168467 -4.167607 0.57923263 -1.9750597 4.0948625 1.21385 -0.43925044 1.0707964 -1.2542804 4.798368 2.5646589 -2.52959 -5.8736176 4.358387 -1.1860288 -4.1407413 1.1642991 1.4804418 -0.34154516 -3.6280563 0.20847991 0.6492964 2.5837114 4.708601 5.5482745 1.3387988 -1.3741361 -3.3569217 2.8872356 3.580833 0.9291462 2.5665808 0.14195865 -3.9464574 -0.9344547 1.0720161 2.9148097 -1.5958234 -2.287297 2.3598506 0.7466859 2.6570542 1.9292961 -0.76127553 0.955565 1.1262088 -1.2901962 2.995701 0.3632121 -3.0653045 -1.9134959 1.3030077 1.5126 1.5973268 4.128539 -3.7410269 2.0199099 -4.8245964 2.059429 -0.91061467 -0.33152166 -3.6923144 3.4944568 -1.6367615 3.5053616 -3.910044 -2.3261297 1.7884442 -0.47726673 3.1129155 -2.3743708 -0.5193678 -0.25846437 2.788805 1.6553969 -0.90595686 -1.9170357 1.1553378 -1.945983 -2.0550091 1.7554922 -2.6717288 3.0774689 4.237817 1.9728452 -0.54102653 3.0124934 -2.0300963 0.40262598 3.929796 -4.249868 2.5505307 -2.1099625 1.5741976 -3.6210153 0.07512281 -1.6074066 0.28737652 2.8069835 4.0248985 2.8406096 4.746205 -1.798589 -2.4122555 0.22636753 2.7047622 3.426334 1.7450724 -0.8030098 0.9199522 0.95274895 -1.4006937 -0.7941775 -3.5053017 0.7120703 -1.9012715 -0.9136527 2.8330932 0.5366127 0.18062767 0.89636856 2.1529703 -0.61542106 5.8417826 -0.033248812 0.7331905 -1.8229735 -0.52349293 -3.3272974 0.45269758 0.72728723 3.4511237 2.6301885	N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid zwitterion is an L-alpha-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the alpha-amino group of N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid; major species at pH 7.3. It is a tautomer of a N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid.
168966	-2.347785 4.900212 -4.7416024 -2.2557042 -4.0408072 -6.8804173 -6.256002 0.07037306 1.8024487 2.6577194 7.397456 -8.68851 1.7400758 13.177954 5.640605 -1.3286575 6.8745136 0.31598058 -12.770183 4.9321136 -1.295874 -7.8339853 -0.48286036 -2.1763065 -1.4932698 -2.099828 -2.206624 9.637767 -2.1846592 -5.420745 0.0121454 -2.9306357 3.2185764 7.5776954 1.1640165 5.492658 -1.1277249 3.1665866 1.1322588 -1.0948414 -0.01066941 3.5486016 1.9020531 -8.624002 1.4289937 -5.510428 4.600936 -4.385957 1.5609194 5.3138814 6.301988 -3.4833732 3.7292027 5.3336744 -0.1562442 3.309708 -4.572067 -4.1042495 -2.7103677 -2.273782 -0.33519387 -2.4709315 -4.439941 3.5826523 -1.4221997 -1.9811323 3.5826974 4.875487 -0.22074959 4.1392303 2.1373177 0.13773215 -2.7949905 0.7487898 -0.67186344 -3.8303018 -7.026965 10.106621 8.050835 9.507436 0.53877306 -4.6499434 0.18773532 2.9607291 0.80187535 -2.5716095 -0.60002863 -3.5041983 11.333098 -3.7864048 -2.78919 -2.1095817 0.47099447 0.5817514 -0.023192987 5.066145 3.4172487 1.9223427 -3.5644245 -1.5595479 -1.7653152 -9.335596 -8.689331 -2.8303585 4.692309 1.9845978 0.52328986 -8.627283 0.3494302 2.520785 -5.603463 -2.1270118 -3.434389 -1.5196385 6.6213794 -0.7703025 1.0796392 -2.246384 1.8744818 4.3347726 3.9594116 -1.3762 -4.5151544 -2.2784073 7.007459 -7.9249816 7.5936985 3.2141125 -2.7490463 4.017099 4.1498423 1.1677084 -7.879739 0.72849596 9.433582 5.8451815 0.5639124 0.73503673 5.106105 9.268695 -3.7241068 -1.4366573 -5.1218443 1.531543 7.3126197 -6.7756295 -4.0940714 0.15777172 -5.793086 -0.19150509 4.673818 -2.8997357 -13.9525 3.6121466 -1.2985235 1.1023406 5.9261794 1.4721742 0.45748508 -6.004124 -2.6379166 2.2912667 -2.5117207 -3.071694 5.667292 -3.9530928 10.138997 5.0140166 -7.0684133 -4.493036 1.1274681 3.6233222 4.925669 -1.2738453 1.4276958 -3.750216 4.173043 3.9118342 -2.5021088 3.1252098 2.7438412 0.25675738 -8.71866 -4.0726314 2.4387786 -2.136309 -9.777468 7.1102724 0.8007636 2.4531398 3.8484664 0.32888132 2.0720417 -1.2535655 -3.5111437 -2.3070748 6.4922132 -3.4952178 -0.604946 -0.91788876 -0.74500406 -6.385758 1.0059808 4.447218 -1.1848134 2.4426947 1.8176944 -2.3210275 5.3227897 3.9899046 -1.3460426 6.7913547 0.9775689 -2.583432 3.7713 -0.21761683 -2.803726 4.2783294 0.08681995 -0.51061416 4.2010493 -7.5927825 -4.188505 0.4573679 -5.6599703 -3.7969358 7.2365317 -2.4216187 2.288931 -5.5464363 5.496403 9.716819 3.1786277 -5.529804 -0.36515394 2.2420268 -1.2930987 -0.42914972 -0.58396894 -4.34923 -1.4781684 -2.764596 -6.194554 1.3464396 -2.1792912 -5.2222395 4.3373766 0.6471803 -3.6115398 -2.070283 2.51347 4.450734 1.6485901 -0.5756929 -2.8150463 0.14471398 2.2544572 -1.6849247 2.5602312 -5.115534 -1.1923648 -5.1302414 -5.3056645 4.8094654 -5.301429 -0.06091179 -0.0719112 0.6864474 -0.9703208 2.250511 3.32801 -3.2979214 0.40785676 10.401394 7.8879437 -3.9290404 3.6396859 6.68256 2.1821125 -2.4160268 -11.945473 -5.316216 -5.5267267 7.4254475 5.895543 -4.286566 1.3544885 1.4146955 5.361066 -0.32646972 0.9988387 1.8273733 8.969778 -1.7627714 0.92284465 -5.3912034 4.2013865 -1.5692825 1.0927987 7.3014555	Bisdechlorogeodin is an oxaspiro compound, a member of 1-benzofurans, a methyl ester and a cyclohexadiene. It has a role as an antimicrobial agent.
61899	8.64037 4.2563934 -1.0784738 -1.7588841 -3.5671573 2.06276 -6.2253222 1.6329442 -4.10857 4.5411463 3.9395182 -2.9653082 -3.5376372 6.818483 -2.2221198 3.100775 9.497759 1.3635576 -1.3210026 4.9967017 -4.8346653 0.99531376 -9.584137 -1.0155189 -5.3501263 1.4628448 0.32654098 9.712342 0.52812696 -1.4192433 5.0939617 2.1836672 -1.359203 5.0436635 11.3622 -5.443062 1.6654581 0.9162203 -1.7739624 -2.737965 -7.1156936 1.9628105 9.395304 1.4828407 0.5064366 -0.17257494 2.8386712 -3.2925403 -3.120216 3.0792615 4.5981207 -1.8559827 -0.3785775 -3.4725766 -0.30051887 4.8278055 0.40660658 5.351072 -4.624081 1.2694805 5.8039556 -5.3524895 -2.2909806 7.6866465 0.88395905 1.0668075 -1.5484931 4.1283293 3.0336134 -4.3227916 -3.4435308 1.0886567 -0.7550421 -1.8318026 2.9242241 -3.4962914 -0.24316603 12.125019 3.7361698 4.064326 -9.183581 -2.412557 -0.28863987 8.945393 5.689308 -7.6682773 3.4430838 -5.751346 14.03115 -6.900377 0.6515732 -1.7948319 -3.6122549 3.7759051 -5.015225 8.40801 -5.820659 -1.8818226 -1.3745033 0.82336986 2.002149 -9.187281 -7.2060432 0.38937014 5.6140666 3.6289678 -5.559388 -3.9422102 -6.418129 5.894991 -2.4993439 1.674032 4.437339 1.2398522 9.583967 -7.928407 -0.085124746 0.4534095 7.5370035 6.1911373 -1.7826488 3.7798147 -3.8914719 -1.3115135 5.2883186 -7.9363194 9.190378 1.2773274 -0.38868177 6.516582 2.2981505 3.5522754 -13.936029 10.214139 10.044716 1.5398513 6.186774 1.6012183 3.4189777 6.518787 0.64298373 -0.54556227 1.7557155 4.8353972 0.77120733 0.33057153 -6.1848 12.613162 -1.4995886 3.8070517 -3.8540657 2.2666304 -2.8141847 1.3301384 -0.5563892 -3.8175917 3.293786 1.9112866 5.08775 -3.9533648 -5.7376547 -1.2936387 -10.401176 -3.440303 -6.712759 -6.1297946 10.053781 6.113811 -1.5841912 -2.9300935 -4.62332 1.4636666 3.0699055 -1.1991498 -3.1868327 -0.43178046 -5.8078575 5.035521 -4.204213 1.6265341 1.3136036 0.9560738 -4.781744 3.5871067 3.917138 -3.4912717 3.591553 -1.5742562 -3.3545895 2.9104395 5.664822 4.1860247 5.4717402 -2.2998993 -2.8645196 2.3393617 -0.24615908 -3.4694066 1.0769365 5.471098 7.350116 0.29326028 2.2972848 6.762886 3.9431238 5.072235 1.5886977 0.92817223 -3.4885743 8.612081 2.857198 -4.936847 -2.3505127 -0.06862883 3.3084767 1.3751792 2.0754647 -9.1212435 -4.3769917 2.1886494 6.226603 -4.646077 -1.02636 -5.8862724 -0.008964829 -4.3209662 -5.6203775 -3.4282997 -1.8921075 4.1172304 -7.4600506 -5.278086 4.843934 2.6369925 0.964518 4.384573 1.0062022 2.3492413 -0.78204775 -4.8121524 -4.408216 -6.174454 -6.7546935 1.0837667 -5.4750304 0.9402888 4.258671 2.4718196 -4.9152117 -2.947238 6.0409403 3.1170614 5.7583776 2.7133908 -1.0261284 6.2345786 3.7218223 -7.6168413 -1.4045684 -4.2466154 -9.234059 6.0292234 -4.7106595 -0.80531514 -6.7170024 -3.46733 -1.8583572 -3.857443 8.685223 7.5654793 0.36582643 -2.0479264 -1.9960139 2.228288 6.838797 -6.4018984 -6.0112257 -6.2055345 -5.7019763 -5.6000733 -7.4363003 -5.819766 -3.8547204 1.2801974 -0.6056905 -7.6080384 -5.1451716 -6.8046813 4.6050096 3.3013542 -0.22776851 -1.517174 5.4459343 0.5752204 -0.816508 -7.8471165 0.58950734 -3.6536007 -5.1962657 5.618863	Dodemorph is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a cyclododecyl group. It is a fungicide used for the control of powdery mildew, particularly in rose culture. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a tertiary amino compound, a macrocycle and a morpholine fungicide.
443710	0.6686188 6.690734 0.6084944 1.7070229 1.2850587 -11.316182 1.1704249 1.5133646 5.6341543 3.0615625 0.7944232 -4.152105 -4.0667415 4.2109385 1.4338725 -0.7048451 2.5367126 -2.6973543 -13.476224 6.830159 -3.9594045 -8.26698 -6.8736067 -2.2653275 -6.015206 2.5490935 -0.2621134 3.212977 -0.11537264 -2.9649243 0.15178771 0.73408985 2.676322 5.0479975 9.154922 0.08533773 -2.3429883 5.130946 0.20740563 -0.7648363 -6.483569 2.9093418 -1.4617571 -0.36937472 -4.0693264 0.70797455 0.7554227 1.5959215 -1.3194709 7.270158 4.278772 -1.5436714 4.357083 1.4044985 7.6630135 -0.16246489 -2.4553163 3.227062 -3.5392838 -2.967205 2.5038543 -4.046498 2.4080603 5.541063 -2.8177733 0.1901248 1.3952507 2.712596 0.16942123 -2.4610085 0.967093 3.9991765 -6.48493 2.5712583 1.4983358 -1.9170078 -7.590807 5.857126 -0.29332012 1.4905527 -3.1108289 -4.1532917 -2.6257293 0.95386666 0.38177186 -0.95787615 6.0297446 1.3965003 4.6347127 -2.2654614 -1.3130288 -0.94031405 0.5951735 1.0056026 -1.9666721 -1.2713559 6.426187 -0.18446201 1.4538027 -1.2881886 6.0834665 1.5714306 -7.411228 -0.35892755 4.0103364 0.054582022 1.3904442 1.1645279 2.2377758 3.2287078 -4.2545185 1.3927418 1.1626829 -0.6811987 7.865386 -4.2700944 -1.4017092 0.7176484 5.0387425 3.7197545 4.969968 0.6925217 -9.922598 -0.89627206 2.386396 -8.132524 8.788346 4.671154 -5.5604453 4.8491526 1.6998341 2.554915 -5.87775 7.695801 12.471265 0.7755842 5.4369364 -0.87093234 7.5088186 6.1721497 -1.679817 0.22149941 1.3967744 2.5342038 11.207458 -3.2656758 -4.232356 9.671734 -6.925543 2.1880386 6.473298 1.7205359 -6.16772 0.8111244 -1.2330014 4.6717978 10.159048 5.8042865 9.030699 -3.158012 -7.3207736 0.51474804 -6.4071846 -0.10787332 2.5181146 -2.7532532 14.5446005 2.9186726 -4.8674994 -1.169464 4.4637766 5.835073 5.256848 -2.1233208 -1.4824152 0.35071087 7.522925 4.5730624 0.8872017 0.26780587 -5.3570166 0.5871864 -4.9000506 -1.5655514 2.8486905 -0.9566775 3.5520093 -5.4920697 1.9505137 -1.8447657 3.6214871 3.726072 2.2027216 1.6879227 -0.41316104 5.2204537 1.4438854 0.112522945 -1.4297464 -0.088708684 -2.2297592 -2.4053936 4.642606 5.349918 4.0215116 0.78151965 -1.2023823 0.46016827 1.2709198 5.09433 1.8956317 -0.028406922 -3.6990037 -0.76979744 -2.2291632 4.1101685 -0.9790262 2.0626383 4.564768 -3.0432913 -2.8260198 -2.8193405 -0.028214633 5.589097 -2.3086762 -6.430297 -5.8037357 -0.22527885 1.6135492 0.85749197 0.3138162 2.4310195 0.54297733 2.6440518 -2.5392418 0.048441198 6.2832336 -1.2262167 -4.9204288 -2.9056504 -2.0651932 -1.2921125 -1.1425004 0.058031306 4.7846804 0.26493955 -0.61466146 -3.859936 0.3760913 -1.4922254 1.7166522 1.4166641 -2.8487694 3.511837 2.9345224 5.3490796 -0.7610778 -8.805719 -2.9306884 2.226653 -3.8682306 -2.2581778 0.6679977 -0.39330783 2.5243118 -2.7227604 4.8919644 1.2615747 3.0860481 -0.93458164 0.31179696 1.9810667 1.7485974 -3.5748138 7.5022492 7.69735 -0.5386232 -6.125931 2.454614 3.091804 3.0456023 -3.9629407 -0.8386682 -0.369642 3.6220815 -6.3698554 -1.3268677 -2.1927404 4.6177754 0.6667604 1.907547 -5.3858385 7.2030673 -1.0845733 1.6419779 -6.017777 -1.9509537 0.118666165 3.5663776 3.1483605	3-amino-3-deoxy-6-O-phosphono-D-glucopyranose is an amino sugar phosphate that is the 6-O-phosphate of 3-amino-3-deoxy-D-glucopyranose. It derives from a 3-amino-3-deoxy-D-glucopyranose. It is a conjugate acid of a 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose(1-).
21598997	3.9917245 9.784782 0.68622166 -5.793874 -6.826755 -14.937924 -9.565159 -5.683213 6.5890813 7.534861 10.513748 -6.042795 -1.9190084 15.665982 5.1455956 0.7262767 16.54055 -3.5792265 -19.999437 13.287075 -2.836818 -11.090757 -9.817725 -2.4462898 -12.440681 -2.7248185 -0.60740614 19.439636 -0.1198159 -9.68052 4.2238183 -3.407857 -2.8253503 11.72704 14.374774 -2.2345135 -2.0154274 13.535545 -3.3368533 -2.6830468 -9.416155 13.028171 8.990076 -8.753061 -0.4708365 -10.955782 1.7925484 -2.7618487 -2.2038288 9.893078 13.796625 -10.782189 6.5069494 0.46500432 6.7758207 5.926232 -7.219587 5.5093164 -10.108087 -2.3360708 8.50406 -9.493683 -4.6090503 23.280031 -4.0311313 -3.4308844 3.3037014 1.9626589 5.540911 -1.6099508 -10.3754015 3.8066475 -11.106234 4.6240864 4.1446357 -3.1660368 -13.314714 16.352184 4.237455 14.894441 -6.1954713 -3.7940273 -2.410323 10.191289 -1.4324076 -10.666264 5.9529934 -4.3541646 21.229097 -4.519358 0.55840707 0.5351891 -1.8198647 4.619634 -4.308392 6.029224 4.3824344 3.0103574 -2.7190332 -5.9244328 4.0401053 -9.406019 -13.101845 -0.2842476 7.898 7.851142 0.358122 -20.415539 -7.071004 14.475786 -5.5600953 1.3303957 -0.27769104 -2.1519997 19.719864 -8.038663 2.519363 5.8658276 8.204784 6.06762 2.8982682 2.9051216 -7.5989647 -1.0420046 14.013445 -23.603352 17.069855 7.343822 -3.6951413 13.676693 5.552448 3.373065 -19.005966 16.158848 18.866905 7.7889476 4.3894587 1.2728012 14.711986 14.8307495 -7.936437 1.1876944 -4.3161163 -2.6896188 11.983101 -14.359933 -8.633007 11.109227 -8.637093 2.2782876 2.4447386 3.281599 -14.014974 5.0254793 3.456696 5.1784472 10.929057 8.004275 16.537169 -9.120218 -17.552961 -1.0400491 -9.2405405 -3.972536 -4.3473177 -5.093107 27.765224 11.413437 -21.54117 -1.3944142 9.358434 11.7170725 7.536881 5.780618 -3.867962 -5.1894464 8.432075 15.020746 -8.349708 -1.5467366 -2.8123617 4.834243 -13.147665 -0.99810845 5.3378186 -3.2159843 -8.156384 5.1930075 1.4377849 2.8089144 9.767105 3.1834366 3.8675213 -3.3355472 6.4876165 -0.8065981 12.280322 -2.1381273 3.6717403 6.670477 2.3919327 -1.086961 4.170423 13.5182495 9.1571245 4.2485538 8.63079 4.2939863 7.4159484 13.2602 -2.1786654 -4.048072 -5.8140774 -10.36352 -0.07565436 5.771252 -2.8820822 1.4741286 5.108775 1.8069906 5.270141 -9.793527 -5.42162 4.294056 -7.2175164 -8.6045885 -2.783485 3.1404853 5.533477 5.217674 7.617524 7.394101 1.4457035 -2.3679762 -1.0981445 7.035608 2.3267965 0.349404 -10.586343 -6.8405404 -4.477387 1.6152695 -5.0537677 3.0989568 -3.762548 -6.271092 0.61207515 2.3269615 -4.923697 -6.1988196 1.6842091 2.2311015 -1.6113734 -0.67539597 0.47987723 8.760143 -1.4873691 -8.320936 2.2370732 3.4054594 -9.083914 -0.10663296 -5.5427184 -1.7047061 -2.80135 -6.6096234 -4.2218494 0.8448404 4.4152455 -2.184979 2.5746326 -7.7785325 -0.7318907 11.160187 15.707326 -2.1486344 -1.9324448 -1.3035841 -1.1442549 -1.2135348 -12.32319 -8.394404 -9.452807 7.982021 2.754047 -7.8383484 -1.6118686 -4.431775 7.0992556 0.5401326 5.7510576 -3.5372257 23.73097 -2.1430664 -0.10253602 -18.494719 -1.136742 -4.068946 5.3829446 13.841307	Deoxyaconitine is a diterpene alkaloid with formula C34H47NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite. It is a benzoate ester, an acetate ester, a bridged compound, a diol, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol and a tertiary amino compound. It derives from a hydride of an aconitane.
56834387	3.2625282 6.036112 -1.7156812 -4.3315725 -10.42762 -11.955075 -4.304057 -2.5762277 8.0312395 7.01533 7.1096454 -3.2237167 -2.479436 8.5962305 2.3803067 -1.3130319 10.993226 -4.918868 -17.062572 5.0944276 -0.80933523 -15.252613 -11.169707 -0.2501135 -11.226715 -3.5290031 1.1652365 16.458105 1.4903579 -9.292466 5.2688446 -4.3682694 -4.2257104 8.704379 16.496937 -2.3512669 -2.7991502 9.895123 -0.9769257 -2.8827791 -5.5409145 12.37291 8.455921 -7.983426 -3.7554686 -7.7198353 -0.5742786 2.6799364 -0.2599853 11.580378 11.372121 -8.993848 6.483298 1.9517337 8.9679785 5.512727 -4.3311152 7.2350993 -4.802521 -1.6480508 7.272683 -8.241149 -1.4327106 20.022852 -9.759182 1.3744564 9.579288 2.093695 4.90216 -4.034052 -5.9094524 5.9398994 -13.637767 1.3338075 2.5807228 -1.8152367 -13.862619 12.680972 3.5327098 10.162409 -9.614916 -1.3380553 -1.9647292 11.64525 2.3646529 -9.492158 5.6418967 -4.189851 15.903789 -4.830279 -0.24091536 0.27179685 -4.348043 4.326524 -6.7076178 3.7050366 7.1468544 3.5467196 -2.201624 -7.0942016 6.3049607 -10.558203 -10.868258 -0.40024388 5.733525 5.3192706 -4.708657 -13.520567 -5.0745087 10.061945 -5.41607 1.6905091 -0.5653786 -2.739216 13.87117 -5.985379 0.13459179 6.0032806 8.505088 9.5356655 0.25759587 3.813959 -1.5898578 -1.4527645 8.049498 -19.989296 16.880098 8.708646 -3.9860127 12.195874 4.5994864 3.0105453 -17.706738 11.963471 17.258846 4.7560554 3.4001641 3.6087794 17.014164 13.139573 -5.231117 -2.1885264 -5.0762415 2.3060482 8.004036 -14.849694 -6.9865675 8.928766 -8.972839 -2.6754417 -4.1579504 1.9348466 -13.117737 5.30318 7.628649 -0.3516263 8.756721 8.036912 14.416689 -7.6853333 -15.381398 2.0246086 -5.036091 -6.895461 -8.286411 -1.9662726 20.862053 11.216017 -17.785795 -1.2633512 6.350559 15.252634 2.4533415 6.861047 -7.700335 -5.1912227 6.32174 16.073858 -5.51481 -3.0304682 -5.5697823 3.4767752 -14.203845 0.8848312 1.4362297 -1.3676286 -7.9739347 3.4431005 2.4586244 1.525652 9.642783 7.761558 4.5690174 -2.0169115 9.215095 -1.6364162 12.524184 0.8805548 3.1632497 6.8754396 -0.7951489 1.3574579 3.6647356 14.166047 4.9515333 2.801162 8.945824 2.1431642 4.9252186 8.456257 1.8887311 -7.689266 -7.093409 -11.393773 -0.14742598 7.358064 0.8172959 -1.8822715 5.3814197 5.303923 1.4862517 -2.6222947 -6.2065625 4.7781 -4.101143 -5.362094 -6.968313 5.745281 2.4945247 10.101843 4.9562707 4.042493 1.4828537 -1.991516 2.9052079 5.4379897 4.9384203 -0.66005945 -10.865131 -10.15002 -3.8802688 5.2577615 -3.7547975 1.8275323 -1.8542113 -4.187521 -1.2010463 2.0705519 -6.0711837 -8.431638 4.669734 0.9690946 -5.07383 3.367229 0.98177814 7.832101 -0.4783706 -4.774379 1.5542518 5.1402254 -7.0468125 -0.62192935 -2.4413745 -3.1608791 -4.1485877 -1.847745 -0.90027285 1.8615912 7.1685705 -3.8778744 0.092170164 -7.3438654 -1.5321039 11.137032 9.80122 -0.724437 -2.6097808 -0.092706375 -1.204831 -1.6709646 -13.687301 -3.0482368 -2.3560028 5.4947176 1.4653553 -7.9809465 -7.8757195 -4.587286 9.669603 4.445918 9.777645 -3.8289957 19.199495 -1.8701679 -3.8114262 -20.77563 -0.89669967 -4.366674 3.9571493 8.604405	Klymollin E is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, an epoxide, a eunicellin diterpenoid, a macrocycle and an oxacycle.
474302	-4.337267 6.8332496 -6.0497437 -3.198616 -0.6425056 -9.821436 -7.252081 3.8424067 -2.4541748 1.944942 6.590975 -8.402662 4.6740217 13.577695 8.007338 -2.4518344 6.6443825 4.7723613 -14.466854 3.5114834 -2.6320293 -5.393929 -0.30511948 -7.591554 0.8969688 -4.839912 -0.54194343 12.646123 -5.7044406 -5.5751324 -4.4214034 -1.2060944 4.4200964 1.0524404 2.55862 7.2047734 1.9071348 3.0405724 0.26854038 -0.5422059 2.722427 0.8691082 0.776566 -10.3742895 -0.76078975 -4.144103 9.957449 -3.7389648 1.2947845 5.921989 8.647114 -0.5368673 5.5318527 7.84896 -3.4855442 -2.8067436 -7.439588 -9.703296 -4.9368505 -2.4429066 -4.3593507 1.0266912 -3.786437 2.1813293 -5.6910787 4.0013885 -1.3826056 2.6142318 -2.5268555 6.892231 2.7900324 3.9169428 -3.4181077 -0.72637415 -2.1192694 -3.637333 -9.259735 9.434671 11.323637 13.673306 2.4725196 -2.0694838 1.0114975 3.9860735 -3.2203033 0.71707356 4.9339886 -6.6963124 9.601202 -5.249873 -2.4969778 -5.1799603 -0.90055454 0.34590226 0.21875794 2.8676903 1.6039689 0.28106263 -9.184103 -0.8786297 -3.9472833 -7.649493 -12.201192 -4.7004395 9.645387 -0.21953864 3.0532355 -7.1470737 0.74698865 1.4010589 -2.467995 -8.015196 -7.406014 -2.5639946 10.563285 -6.6307354 5.8054504 -0.04613489 4.6177254 12.976887 4.71733 -1.9909132 -7.1145716 0.7170451 12.035909 -11.120475 8.565105 7.938022 0.6854177 6.1359506 10.99353 -1.4941998 -13.382437 1.1898699 15.824399 5.6207757 -2.64628 -8.017899 6.315352 16.84454 -8.999245 -1.9073205 -3.621841 8.269587 13.911425 -11.03246 -3.3236778 -0.31485727 -12.596541 4.113854 11.233265 -3.2513945 -25.31218 3.8019567 -0.45452914 -2.110664 8.992861 1.7967608 0.8403616 -13.338567 -1.3285646 4.889149 -4.5912437 -7.4655166 8.34832 -7.3088837 11.083118 5.0219717 -3.1144602 -6.553231 -3.7322598 1.4843407 8.2275305 -3.5344522 1.3172433 -4.7687387 5.331669 2.280892 -5.1324353 1.378331 10.869119 -3.3082552 -9.0028305 -5.649367 7.344416 -4.3214545 -12.060027 8.970672 -3.5171702 -1.4378475 10.96542 2.0102386 1.9546828 -2.6396217 -9.202349 -0.7407333 9.661538 -2.7883134 -2.3484488 -1.5752578 3.2905006 -17.812674 4.325918 2.588543 -0.57693577 4.317625 1.8540664 -6.117858 9.213838 3.8681226 -2.5669885 15.611977 2.7921715 -0.75940794 10.061848 1.092176 -1.7426602 4.951174 -2.2780595 -4.3043275 1.8548182 -9.988267 -5.289339 -3.3743987 -12.099606 0.74250174 8.409756 -6.344715 4.797288 -7.5708723 3.4718392 10.207172 5.6265 -4.729883 -2.352384 -0.8877326 -1.9390235 -1.077219 2.1871064 -4.124115 0.93207794 -9.909751 -8.171356 -1.0177212 -0.15261449 -6.059971 5.076675 1.1786164 -3.83122 4.399498 4.798597 8.365128 2.6977165 -1.0257427 -6.1577783 -0.9892653 6.134924 -10.68076 4.418694 -8.057026 -0.78980273 -8.949689 -11.530768 3.8175893 -10.854458 2.1823041 2.9209876 4.3029127 1.3872558 3.788692 3.0226705 -2.9321594 -0.44519454 18.211164 12.8339615 -3.6743824 7.758109 7.8651385 1.0721607 -5.2582564 -13.186535 -9.640544 -10.2740755 9.086059 7.482882 -10.357764 3.488059 1.09786 12.265168 0.5821041 2.5757627 3.4387672 11.498045 -2.3744524 2.3885736 -6.7226243 4.843199 0.5056155 3.0821013 7.4592266	Semicochliodinol A is a bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a prenyl group at position 5. Isolated from the culture broth of Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has a role as a metabolite, a HIV protease inhibitor and an epidermal growth factor receptor antagonist. It is a bisindole alkaloid, an enol and a member of dihydroxy-1,4-benzoquinones.
56927993	5.4625893 21.342232 2.8051822 -12.656495 4.479392 -29.356924 -2.692299 17.030512 3.2525213 13.533965 15.422385 -23.986086 -1.433183 11.616808 4.256435 -9.942468 4.2854114 -3.8810568 -37.475822 16.249584 -26.568157 -20.627495 -22.156103 -21.633902 -20.040352 8.182195 5.9516535 24.898884 -10.307896 -18.032354 1.1701859 -2.1009746 -0.19994977 20.678738 25.5219 11.588129 0.923099 19.861439 -4.535175 6.467062 -11.451642 -2.3232248 -6.755079 -10.384841 -25.650394 -0.9343747 7.2061133 3.1492627 -1.3881036 15.899784 22.865849 -0.4556185 12.40206 13.280746 20.395252 -6.732056 6.2685847 -0.32249087 -8.214809 -15.779009 1.7776194 -19.586054 16.73341 24.928669 -6.1539016 1.5091977 9.739608 3.5149543 4.7562613 3.4140751 -0.30285954 11.45223 -26.931402 9.737353 -3.6864686 2.3842976 -20.971489 13.547433 7.265822 11.115173 -12.866904 -6.760953 -1.3664662 13.381794 4.0062447 -7.324589 16.123514 7.451766 25.788755 -11.25993 -5.9936004 -2.7223446 7.3043075 3.1254876 -5.851833 4.8999367 12.214684 0.08354149 3.628734 6.2008295 11.623967 10.994164 -13.945002 -4.0203257 -1.9574229 -2.4957376 -3.4949212 3.0150666 5.064101 25.854776 -21.029963 -8.182151 -17.90456 -2.5809245 13.545316 -4.975163 -3.076944 5.4251037 15.530627 19.543102 20.161028 3.3587718 -28.361727 2.128297 9.446044 -26.0115 34.40615 22.887358 -6.532811 19.177626 21.40826 -0.5845556 -22.979362 21.15735 28.039307 -2.603685 5.669187 3.0922978 36.326447 13.535884 -6.475123 -5.945995 3.4697165 19.941122 30.432802 -31.582048 -8.203543 27.331194 -26.420444 4.334148 14.000528 -2.2910974 -30.961647 9.660802 -5.396244 2.5521038 21.2971 24.771246 27.808937 -12.507109 -16.49361 2.3241415 -23.347296 -15.828547 7.2375584 -11.204563 34.38886 14.206022 -17.476831 -1.7490096 5.261948 18.697727 10.154447 -4.8054705 -2.233161 -11.021605 30.08207 16.245678 -10.650896 -15.645554 3.8353384 -2.2809806 -8.785713 1.139082 19.517612 4.917226 -2.648757 -1.0419235 6.2223 5.393603 17.448442 18.765871 1.4595424 -9.590013 -3.4691367 6.484367 3.6297593 -0.66354275 -1.1205906 -1.4730623 -8.835144 -8.073514 14.954402 20.033314 2.9680607 0.36585495 3.9380882 -3.7708948 14.987147 13.899575 6.109751 1.455705 -2.6484764 2.0312815 -1.6003168 14.182346 -7.560905 10.060604 16.180765 -2.6245713 -5.8809547 -9.169447 -9.883381 9.688993 -25.78799 -9.829197 -9.193272 5.000679 -2.7248862 4.0730724 1.5383416 14.365031 -10.886673 -7.8958592 5.3300366 0.026219912 20.803768 -4.574609 -4.4023547 -6.7990394 2.3823934 3.016641 1.503806 -6.9426036 15.565661 -0.36832824 -1.436991 -11.254406 -7.162577 -1.3038476 17.338076 8.443059 5.958331 4.6207323 -3.8725917 6.414936 6.2229333 -20.888588 -6.2527933 1.3183421 -2.0227754 -9.921719 -6.200918 -1.2114373 10.019218 0.25263447 11.381369 2.802766 12.253112 -8.696893 0.72408557 1.0181029 10.13035 -2.3611224 28.409273 7.211383 -1.3581114 -11.550486 1.4893521 -0.10896872 -3.3789773 -4.8421755 -8.706104 3.6391969 18.478628 -9.693812 -3.974892 -5.716237 12.902921 -3.4566088 19.155827 -1.7000339 19.651262 -12.567815 -1.8545713 -26.14787 -3.4846451 8.899267 7.2497325 9.542653	3-hydroxypristanoyl-CoA is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypristanic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pristanoyl-CoA.
71581206	9.242825 27.621035 5.5239153 -11.488015 5.7087135 -28.447975 -8.850974 15.458475 -5.259502 20.311926 27.874645 -19.662258 3.7157485 10.36775 7.884943 -11.018194 12.317523 6.6659355 -43.59469 16.004198 -19.062109 -17.3423 -17.267263 -24.799871 -21.207684 13.276495 5.616236 28.537426 -11.627796 -18.601654 0.60971093 -5.6614676 -0.48534858 19.16845 32.737778 14.91602 3.0788147 28.654455 0.00982663 8.560337 -9.662478 -10.106471 -7.5378175 -9.146657 -27.465923 2.5391977 6.6352906 2.331383 -5.3156977 14.4887 28.547445 5.9652658 19.70762 17.04812 20.799133 -11.813954 0.38611254 0.4081617 -7.337471 -17.425995 4.5358505 -22.198126 9.653461 29.348373 -0.6288834 -0.1845575 6.973892 1.5886374 10.048609 -7.1961203 4.6655564 4.1369843 -23.670303 11.382767 -1.0104144 6.9343815 -19.744644 18.272705 9.924701 8.216608 -12.082457 -7.605905 2.5006511 20.65405 4.317758 -2.6691697 10.8517885 5.2580543 27.152088 -20.048487 -1.5621305 2.0912683 16.98556 -0.115171745 -8.365998 -2.3698745 13.137445 -1.2433186 8.462022 8.753303 14.6868 10.720325 -17.116524 -2.0514245 -9.839701 4.5459223 1.6929889 1.7105755 13.017224 29.560232 -22.23055 -1.4099481 -23.227394 -8.110426 12.400146 -0.28823793 -11.531642 10.138021 19.990135 22.901966 32.035885 -0.3316992 -21.41614 0.97154886 21.61931 -41.392685 37.323727 28.646185 -8.969978 31.908508 23.374012 -8.5381975 -21.472359 21.461245 34.899807 -4.7218924 12.710827 0.55553466 37.607407 20.263142 -4.8474355 -5.0662513 8.638052 20.725176 35.921406 -37.924717 -11.404257 36.781208 -32.387737 2.4959145 15.603997 -2.2080872 -33.284573 6.762485 -11.521129 8.1007185 19.028067 29.800049 38.686325 -15.142728 -24.17736 7.2697816 -24.012707 -14.58849 19.321644 -8.186928 31.014608 23.122108 -18.15161 3.9549608 6.8560247 18.64523 11.252257 -2.6487782 1.5269964 -3.7182364 36.354446 11.181355 -10.466498 -9.11045 1.4380453 0.90776813 -10.379252 -2.2875907 23.611538 4.237042 -5.581281 -6.587593 7.749749 6.103442 16.652493 22.26752 3.8522694 -6.650729 -1.7004056 14.020038 8.482592 1.4097213 4.326762 1.4566905 -7.984773 -8.322649 14.677915 14.667481 7.3244677 -3.5671308 2.999165 -9.43835 14.129266 9.215052 -0.2558604 7.6766067 9.3580265 -7.3181057 5.099637 8.045214 -4.4016166 1.0466667 18.824827 -6.628449 -8.2024355 1.706438 -14.485104 11.476894 -33.976337 -4.1632085 -15.039513 -1.1507738 -3.8966503 4.6089296 4.9564266 13.716289 -8.289336 -11.006543 1.8075653 2.6433806 28.75974 -6.4427276 -12.040361 -10.963421 2.677643 -2.161665 0.92949253 -7.6614113 10.953897 4.002848 -0.6063377 -8.967481 -7.982302 13.117575 23.244135 9.351723 3.7658408 2.8784096 2.6619787 1.9902102 14.27844 -23.493288 -16.244812 -9.406898 1.4565096 -14.035022 -9.067619 -7.2132573 9.101805 -2.5360203 15.802483 -2.842777 18.124016 -8.910582 -6.7388024 3.1953244 11.802322 -0.24282804 18.053873 20.69835 -4.9009376 -11.155699 9.810187 -3.6864154 -5.8322916 0.32205147 -12.021526 2.9539835 19.936953 -0.39694723 1.5818709 -11.48075 16.245968 3.555226 18.069017 -2.502239 19.638819 -5.9939637 7.842589 -17.752928 1.5041783 9.167096 7.153124 8.833725	(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid. It is a very long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA(4-).
44237292	0.90628433 2.4752092 2.2680986 -3.0438073 -1.6297506 -6.887271 -1.4347978 1.2311848 -2.3055236 2.6683996 3.507588 -4.9141555 0.3168419 -0.56297815 -1.2225261 -1.4805545 -1.8680273 -1.0669823 -4.800017 2.1754963 -6.4096165 -4.958801 -3.647899 -6.557681 -2.4007988 4.330499 1.9892431 4.3439646 -2.2133102 -5.0543275 -2.3696744 -4.7354116 -0.75013924 4.2294335 3.7674773 2.2177534 -3.3568196 4.552131 -0.4262325 7.477539 -2.3043466 -2.8352604 0.82594883 1.5562972 -3.4774048 0.8895153 0.6171293 0.6341504 -2.6140397 2.4651303 5.3588405 0.43414384 1.9364502 3.4675865 4.585684 -0.9643856 2.5758073 0.6232344 -1.2060146 -0.63339734 -1.3067999 -3.8496423 1.4327182 4.5841136 -1.1100119 1.122091 1.8278768 0.51862395 -0.33130342 -0.8006155 1.8592526 3.1192365 -3.9056044 -0.8261612 -3.4149482 -1.411615 -3.0929334 -1.4600384 -1.0100963 1.5454601 -4.04955 -2.4385455 -1.467165 2.4939234 1.4046241 -3.0725904 -0.6614748 4.085876 1.6303031 1.2958462 -0.7170336 1.5770547 -0.29469633 1.9647826 -2.0772855 1.7738959 0.07541764 -1.247354 -1.3297107 1.2426302 2.3666081 1.4872853 -1.916661 -1.8807642 -2.4977274 -1.2622757 -1.4317719 0.7264929 -0.34335476 3.9048345 -1.6471696 -2.4204268 -3.5587249 0.41654298 1.6669283 -1.5515485 1.1077213 0.7759955 4.0548244 2.592215 3.3723328 0.7833766 -2.8518126 -1.6485411 0.8170862 -3.5821524 5.399209 5.7648163 -0.5731511 0.332529 4.926607 -0.041812588 -3.7566204 3.2446594 2.559491 0.33672443 0.4443133 -0.011350647 7.211349 -0.583761 -1.4327763 -0.49465 0.75404036 5.4203773 6.441021 -4.602227 -0.05968474 3.141621 -0.45404065 0.80076134 -1.0243951 0.8205644 -4.27277 -0.49208406 0.77430123 -0.22251335 3.0128655 2.4324543 3.8297272 -0.49500412 -6.188906 2.3160286 -0.63781303 -5.1911583 1.2114545 -3.8585956 3.994782 3.2820628 -3.7163284 2.4749699 -0.9941424 3.632764 -0.27254048 0.9173826 -0.008194358 -1.7816079 6.468691 4.808458 -3.0082188 -7.657487 3.8914456 -0.26422408 -3.2522833 1.3895367 2.1004388 0.14266104 -3.4127257 -0.17989059 3.0642447 4.1046586 4.5070763 5.8223257 0.56307644 -1.8166392 -3.0565796 1.3961185 1.0714382 1.843358 1.0458918 -2.3615267 -3.9494555 -0.4869184 1.8679312 3.4240782 -0.6774963 -2.0143218 2.1672223 1.0163922 2.9803126 1.4914694 -0.9331503 -1.258333 0.188795 -0.11741978 2.9530008 1.5341853 -5.1993437 -1.2215984 2.5129936 -0.14881 -0.6182238 1.9353191 -2.4007285 2.212975 -8.47771 -0.5540552 -0.822911 0.7180552 -3.8287776 2.7746365 0.997714 3.3180609 -3.6460762 -1.7137978 2.2949011 -0.8915709 3.624025 -1.5134177 -0.27128392 0.34034336 2.1807475 0.5747001 0.8198371 -1.624043 2.636669 -1.9567257 1.202708 0.06900574 -2.7660563 0.9101629 4.2278695 1.5621662 -1.4827911 3.1314967 -1.2779855 -0.4028133 3.9692795 -4.300452 -0.27328646 -0.07465068 2.8948052 -2.9019268 -1.2279998 -2.4339309 0.5075707 2.29591 2.6600451 -0.4510978 5.8447943 -2.5436277 -0.47193244 -0.72051764 3.3918123 5.2000365 5.2488575 1.4061015 1.622458 -2.5469165 -1.637062 -3.0676932 -2.1188514 -1.687141 -2.952521 0.20296574 5.095455 0.5712026 0.5230062 0.04975193 2.5891404 1.1199032 8.309501 1.6101588 3.536038 -4.0664573 -1.0386176 -4.480382 -1.5045708 0.4290609 4.915747 0.8865196	3-(3-methylthio)propylmalate(2-) is a 3-(omega-methylthio)alkylmalate(2-) obtained by deprotonation of both carboxy groups of 3-(3-methylthio)propylmalic acid; major species at pH 7.3. It is a conjugate base of a 3-(3-methylthio)propylmalic acid.
129626672	3.739552 15.736502 2.5211787 -1.829769 1.5660932 -19.942516 -3.239981 7.764936 6.361491 6.150957 9.438151 -10.617174 -4.709603 8.16649 1.0893394 -4.3448286 2.0564556 -0.8105658 -21.690155 8.984326 -10.438945 -11.999258 -10.431206 -6.1054406 -10.345325 3.593292 -0.6401401 9.124026 -3.9543858 -10.417734 -1.0649741 -2.3953826 0.58487487 7.8534718 13.543944 4.4624796 -0.037129916 8.542793 -1.5255647 -0.06899899 -8.445154 3.6582496 -1.8745363 -4.8061595 -9.087389 1.9274125 4.091163 2.2998943 -2.8240097 5.728227 13.714076 -1.1455636 6.5071726 4.391389 10.934691 -3.0376341 -1.7428478 -1.1504779 -7.6292706 -5.2316265 3.4576871 -7.3959236 5.2386303 6.97262 -4.2038093 0.33149108 5.464926 2.3644717 2.7845583 -0.8210952 2.8668494 6.6582437 -10.788352 4.244109 -2.5027995 -0.30840343 -12.204502 8.168637 2.0642397 4.620056 -4.930767 -9.693008 -1.1734086 1.9248753 0.064481944 -2.9973135 11.11815 7.615611 10.423399 -4.6483316 -1.9126607 -4.353036 2.823912 1.4084249 -4.6234703 2.7856302 9.009088 -1.2413555 0.9365825 -0.1254743 6.678013 3.3938358 -11.681999 -3.4998472 1.63967 -3.4104257 1.0624106 0.14135173 2.7665837 10.109402 -8.151322 -4.7007647 -4.7425413 -1.6335074 14.729091 -1.4364934 -3.190834 -0.27889028 10.059861 6.771933 11.10207 -0.69373137 -17.873312 -0.95910347 6.866165 -13.091807 17.24492 13.498225 -2.8798428 11.4783 5.4408765 4.086724 -12.335007 10.503352 19.29298 1.2513908 7.13305 1.0392762 15.826189 8.554063 -0.92044055 -3.0017743 0.8923219 7.160982 20.201273 -10.137475 -2.4720495 17.265469 -10.339591 2.464517 10.443761 2.2820172 -16.744888 -1.3928201 0.060582384 6.5672355 14.32274 12.511069 13.025593 -6.341915 -9.518386 0.09894858 -12.8007 -5.8117495 4.7064734 -7.385256 22.72569 4.5801516 -9.911606 0.58532697 5.8379726 7.3016467 8.859283 -5.8194604 -2.3628323 -2.5355768 16.033289 7.839912 3.2075984 -1.9096607 -4.381857 0.4760534 -8.207178 -1.8501736 4.9537373 -1.8998921 1.8766629 -3.1675572 3.893729 -2.1565166 9.057525 7.4782033 2.6838303 -0.3484562 -4.045413 5.570584 3.9060342 -1.7310982 -4.7276287 -1.2636484 -5.790577 -5.1108103 6.5614133 10.493561 8.085806 3.010338 0.17342852 -2.3516033 7.505546 8.028462 3.3859155 -0.4755516 -2.8420038 3.7238452 -3.5194778 6.411015 -1.5544884 4.9123282 9.38396 -4.0224338 -3.1360724 -8.671704 -3.8075552 4.6504893 -9.828657 -7.3658338 -5.8073473 -1.5504309 -0.16000769 -0.3123128 2.1616273 7.561 -0.8418486 0.5479881 -0.7162705 -2.7680461 10.561523 -2.4958618 -5.316673 -5.512428 2.534549 -4.1947384 -2.9093387 -3.835433 9.271128 -1.0563014 -0.13364598 -3.4180434 -0.5566208 0.4199119 7.5464687 5.2488766 2.053153 3.2657902 2.5207374 7.0223107 0.016583994 -12.38746 -4.7393565 0.48334205 -0.8158512 -4.5399485 -0.019746095 -0.4239694 4.356584 -3.4652028 3.0392637 1.9633603 4.821952 -4.1114492 0.9992258 4.6682696 3.6881895 -3.697648 17.159975 11.788185 2.388145 -11.653724 1.7149097 4.536346 4.232238 -6.598128 -4.9126444 0.27484798 9.652828 -7.788259 -1.932776 -5.618676 6.2798805 -0.020342201 6.237734 -2.765937 13.796402 -7.5594516 3.2454534 -10.48042 -5.8348455 2.1368303 4.673755 6.9474187	CDP-D-ribulose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of CDP-D-ribulose. Major microspecies at pH 7.3. It is a conjugate base of a CDP-D-ribulose.
16722160	0.9130907 0.5888476 1.089786 -2.7932696 -2.3286438 -4.4881988 -0.64446753 3.2535398 -3.1996498 4.1081285 3.0560682 -2.8768928 -0.4970418 -4.334827 -0.74147856 -4.51936 -0.38894868 -1.3222741 -3.5419414 1.926745 -4.7345343 -3.325373 -3.6741652 -5.5577936 0.054655 4.459083 2.0959365 3.111941 -0.07769853 -6.8991184 -3.4064662 -3.4974291 -0.99539804 3.1291573 1.8366572 1.0203577 -0.55953324 7.157449 0.91484046 5.999195 -4.370739 -2.3196511 -0.8288144 -1.3421761 -1.8328354 3.6577544 0.5127988 -2.4654279 -3.2664075 0.9839077 4.953599 -1.1582788 2.6037486 3.7847314 3.8231373 0.33480442 2.9212556 -2.3472798 -1.8479816 -0.18769303 1.1282349 -0.95630294 0.54257107 1.3253958 -1.1696111 1.0479347 2.7502503 -0.46168017 1.7207309 -1.117279 2.475871 1.4733713 -5.3879466 -0.3131991 -4.792336 -1.301684 -1.109632 -1.367614 1.4486122 1.7312933 -1.63063 -4.7167873 -3.4435804 0.45595628 2.6391337 -1.5465504 -0.37903672 6.4762206 -0.612851 1.1881187 -0.75410223 2.3544621 -1.2853956 0.9730137 -2.7529647 1.3133612 0.618261 -2.9796276 1.0636413 0.30548573 1.9543462 -2.4052641 -2.4865866 -2.1424878 -4.076613 -0.5741096 0.19198583 -2.0905795 0.103986025 3.5284662 -3.2400124 1.1780415 -4.403653 -0.018810734 2.6926663 0.24335508 2.1712132 1.174952 -0.63971275 3.252993 5.214291 -2.7890992 -1.6441121 -1.7169805 -0.60370344 -4.516359 3.9364524 4.3191314 -0.0669336 2.6081991 5.558079 -3.3642364 -4.309854 3.583919 3.5390446 2.0112906 0.84003764 -1.6256546 8.247836 0.36065114 -2.6768665 -0.23315385 0.040502444 2.948765 4.007763 -4.815604 0.47518313 3.2922523 0.27452338 1.2429287 1.3836111 0.18122497 -3.096581 -1.7601118 -1.2357397 0.31541872 5.2089343 1.1984795 3.0215561 -0.08791125 -6.2619314 0.42947972 -1.9152839 -2.7125685 2.1838212 -5.635777 3.6526995 4.129977 -2.8309345 3.956631 0.681842 -0.33754838 2.575828 2.157045 1.654165 -1.2254599 5.1049633 3.2916675 -2.2511775 -3.2035296 4.695283 -0.47428334 -3.7628608 0.65843165 1.1738243 -0.13033032 -3.9546165 4.209583 -0.057517976 2.4747624 5.1639137 4.6077633 -0.45190287 2.063044 -4.168891 0.8947928 3.0379815 2.3925653 0.39755785 -1.1385804 -3.9220169 -1.7779247 1.1490828 4.056758 0.36546126 -2.4507556 2.9637625 1.9542831 -0.57267636 3.3710978 -2.3490167 2.0925808 1.9109726 -0.95576966 5.151416 -1.7894744 -4.023329 -1.0568007 1.3565758 1.8620613 0.31587738 0.10467956 -2.8425088 2.8701763 -5.4409137 -1.0281595 2.138768 0.9747146 -1.5288099 -1.4599925 1.446702 2.434273 -4.624895 -1.7027032 2.54875 1.9941392 2.6101108 -1.1271297 -0.7420801 1.1414557 4.8337755 0.4900746 -2.9846807 -0.23156175 0.9202948 -3.2179334 1.4631453 2.8240442 -2.3225431 0.2614637 6.1621914 0.28019384 1.1472054 2.320224 -1.3799436 0.19131821 3.3563492 -2.5838063 1.0872525 -3.3402727 3.5527287 -3.834632 2.7680743 -0.19197333 0.6187543 2.9793046 0.7736057 -0.9010767 3.3289878 -1.2855791 -2.8221776 2.2052097 7.2097273 4.815341 4.4924617 0.05220449 0.3032241 -1.2285972 -3.138411 -1.8679252 -2.0876951 -1.1069765 -0.7374936 -3.766448 2.29045 -0.77705723 3.0771708 -1.2519664 0.77374595 -1.2715907 6.509442 0.101694204 2.4240007 -1.8846669 0.2706947 -4.4540873 0.0069939047 2.2937222 7.27644 1.9131365	2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-) is a dicarboxylic acid dianion that is the conjugate base of 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-). It is an ADA and a dicarboxylic acid dianion. It is a conjugate base of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-).
15607	1.0531689 1.9773948 0.84269667 -3.632505 0.35394302 -2.6677856 -1.9570134 1.9299493 -3.0800688 1.7518781 3.4892714 -4.646373 1.1306725 -0.9865343 -1.1565111 -2.5141857 0.41412932 2.3957477 -5.035084 0.3420607 -2.1892128 -1.6300822 1.134148 -6.273498 -1.3381976 2.5345047 -0.14042744 4.32695 -3.0474026 -3.175885 0.6131505 -2.8761072 -0.58683187 3.9512959 3.150255 3.137711 -3.1711354 7.346132 -0.15339673 4.21282 -1.1364362 -3.4291914 -0.27634344 -1.8105685 -4.7535048 -1.1022885 -1.324992 1.3974054 0.25355315 3.86981 3.8389919 1.3832545 2.8996277 3.5419464 2.0806785 -2.89208 1.3559495 -1.9453049 -0.37889016 -1.8287872 -1.5002337 -5.6959567 0.21887103 7.0741286 2.754512 -0.04053706 -0.3530672 -0.51572263 2.5232468 -0.40149623 -0.4632513 -0.51853156 -2.8663232 3.0515451 -1.0417516 -0.49798235 -1.547801 3.6812086 0.57857287 1.4181762 -3.6195104 -1.6115146 -0.4904949 4.04655 1.8427975 -0.26988724 0.90329564 1.0169622 6.344721 -3.080806 1.1139915 4.112137 3.1023111 0.39486647 0.80848825 0.029363394 1.5446913 -0.04923542 3.6379685 2.7837427 2.4518745 1.235073 -2.8128757 -0.81030047 -4.777656 3.442613 1.2496297 -1.1973323 1.3672976 5.3818555 -2.4315164 2.2811494 -4.7799497 -0.81659245 0.42197737 0.14874616 -0.057250455 2.0823035 2.8448226 3.7573757 6.098485 1.6480281 -3.0789096 -0.6604844 2.2667031 -7.9512067 4.065733 4.5170913 1.3980244 3.7398922 6.1974626 -3.4712746 -2.9013915 3.401526 3.5781403 -0.6385379 2.3498306 2.5126905 7.353499 0.99281603 -4.0759063 0.65141 -1.2752783 1.8149405 6.0218115 -8.011139 -3.0342274 5.3570757 -4.1565204 1.6690439 1.4035835 0.28700602 -4.2162666 2.0944083 -2.7238338 1.9584287 3.3025632 5.449717 8.256662 -1.1605576 -6.552691 0.9424255 -3.0951755 -4.0156436 4.1030903 -0.038371995 4.100739 5.882715 -3.8299348 3.9683611 3.1227455 5.357554 -1.0431021 1.5749677 -1.0720589 -0.5042074 7.3086658 3.5787323 -6.298803 -6.8863177 1.4311059 0.6372583 -2.370045 1.201467 4.0922313 1.7231773 -2.475517 1.1311795 2.6224616 4.7928815 0.89154756 6.3184495 -0.721137 -0.71833134 -0.35827228 0.017608464 1.7813115 3.5270023 2.7518442 1.105455 -3.7403495 -0.17364971 1.9667405 2.7339842 0.45164213 -3.4146116 0.8625761 1.2737079 0.20904437 1.6882981 -2.7978568 -0.5075877 2.7152302 -5.227072 0.75384957 -0.4321335 -4.2219324 -1.0154274 4.5065856 -1.342638 -1.3876619 3.1406481 -3.1070046 3.081074 -9.506782 1.4448541 -1.8425312 0.75475067 -3.8455837 2.8492446 0.9945015 1.5098562 -3.4821749 -3.3971379 0.6852503 1.4672658 5.698 -0.04751338 -2.5026124 0.5342172 -0.47472683 -0.7665297 1.8985077 -1.05591 0.7391803 0.8561832 2.062442 -1.1097554 -2.4454634 3.250553 2.8976793 -0.9684139 -1.1098812 -0.17181805 1.3367182 -1.1191566 2.8388982 -3.4111505 -3.3504877 -2.6829848 0.81255305 -3.416296 -0.82646894 -2.0632079 3.2548878 0.04551989 -0.34356928 -3.4467695 3.8775826 -1.4745834 -2.6920276 -2.8186653 1.974975 2.1487467 0.36879233 4.718394 -2.039594 -2.0355053 4.0352426 -2.1279814 -4.4440966 -0.342506 -2.4708085 -0.7155392 4.703964 2.2087333 2.0914257 -1.229826 3.488901 2.1131363 5.427339 1.5932236 4.1853127 -0.62823945 1.7683777 -4.486663 2.705599 -0.54470176 2.1392055 4.01027	Methyl undecanoate is a fatty acid methyl ester of undecanoic acid. It has a role as a metabolite. It derives from an undecanoic acid.
24755557	-3.697069 9.4976845 -5.1087832 -7.4576445 4.256229 -9.343577 -13.571654 2.4365537 -5.679502 -1.4051113 11.562706 -10.379033 0.7022038 10.224808 4.015928 -1.5365605 3.0649655 0.8311011 -17.90879 7.7413507 -10.078533 -4.7786107 2.3106616 -11.064071 0.21013597 -0.54792815 -2.1293914 11.34192 -1.022125 -5.9913282 -2.988959 -4.6391706 9.165522 8.056752 -1.8235152 9.964211 4.319733 3.1290681 2.5203195 -0.17738464 -4.650809 -0.5096071 1.8607936 -9.97229 -4.483822 -6.561188 12.770369 -9.721058 -1.7059124 7.1020093 8.893462 2.5832763 9.414802 6.571313 2.1007671 3.0097415 -6.2918053 -7.101506 -10.255768 -0.09702967 -1.7979971 1.3118306 1.2179459 6.3672495 -3.839244 3.0426173 1.2248473 5.92081 -2.6015556 6.309912 1.0129284 7.823016 -2.52982 -0.77787 -3.7434554 -0.68714654 -4.1334267 9.46821 12.518367 12.898242 2.209581 -6.695383 1.1940064 -1.9075751 -1.9591601 -2.4388843 0.06087181 0.47556046 12.344291 -1.5979979 -2.4646957 -9.429391 0.39774418 4.146082 1.1985061 5.068203 -3.721062 3.1358526 -11.198646 1.8237439 0.6430269 -5.397285 -11.363269 -6.231593 5.546709 0.96355426 0.58248585 -4.840586 2.0118928 3.4951048 -4.9095697 -10.431564 -8.531841 -5.1314087 8.254824 -6.8189297 7.477793 3.7983477 -1.2333663 7.083504 5.2314587 -6.3523507 -9.629693 -2.9154837 11.402724 -8.213884 8.969482 7.2587223 0.22924559 1.9939299 8.776315 -0.97636193 -14.12458 8.184207 11.249007 5.654222 -3.8605838 -6.1509743 5.6346283 5.807342 -2.230075 -2.3093903 -1.3117514 4.1272206 12.556816 -14.292458 -3.7351773 5.060748 -13.779331 1.8027769 13.497875 -6.0014763 -16.88769 3.3090503 -1.5192739 -0.468523 9.3999605 0.025107741 -2.1528497 -11.979628 -1.6978227 -2.1917362 -8.509714 -6.1783867 7.7413573 -7.961347 19.685833 7.419913 -6.09889 -3.5599747 -3.61892 -1.3203003 11.744392 -2.7010984 5.812881 -8.352568 8.325346 -4.055745 -9.900425 -2.3560226 12.209337 0.4734271 -7.0258665 -3.5195355 10.089348 2.025806 -12.512108 6.549376 -1.6146481 0.4118644 14.898629 0.05019028 -2.1380582 -5.526245 -9.002916 -4.602966 4.356694 -4.3381395 -2.4832702 -3.9284067 3.7658458 -16.426308 5.2319245 3.9912825 1.1672894 2.3393729 -1.8305624 -1.3627411 11.276206 2.141578 -6.8839 13.175021 6.949738 2.814 7.4824114 3.7851853 -6.26083 2.6806645 -3.6014528 -2.41068 7.6690993 -16.773874 -10.352938 -3.4377904 -10.774186 0.8812618 10.55345 -11.227692 3.4592462 -5.029725 6.3606367 14.747984 2.8273487 -4.4471602 -3.0007894 2.3783178 0.8836944 1.3109562 0.18341418 5.451975 1.3404256 -10.123281 -3.231573 2.2661943 -3.5850909 -4.3273625 7.877517 1.459456 -9.250295 1.9876937 2.8191924 9.113237 6.5828424 -3.4815364 -9.44029 -2.4849553 8.636338 -4.2070174 2.8265054 -10.628292 -0.057681546 -3.471804 -7.8056417 8.429383 -10.019224 -1.3808105 -4.3316565 1.9298867 3.1440825 6.788172 3.623512 -4.9335685 3.9428844 13.344833 19.45193 -10.6692295 5.288491 9.299698 -2.8023617 -0.4332608 -15.214181 -12.10189 -8.058044 12.454174 5.532187 0.35047528 8.972239 -2.4354615 6.7326007 -6.033683 3.9919245 5.2126584 7.4490128 -8.949538 6.3082876 -2.9595408 3.298015 5.8207135 -0.6946478 5.4591346	Methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate is an alanine derivative that is methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate in which one of the hydrogens attached to the primary amino group is replaced by a 2,6-dichlorobenzyl group. It is a member of quinolines, an alpha-amino acid ester, a dichlorobenzene, a non-proteinogenic amino acid derivative and a secondary amino compound. It derives from a methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate.
86289950	2.6465738 2.174339 3.6095958 -2.143122 -2.5972712 -3.9752562 0.6392326 4.0277987 0.5738485 4.898846 3.662767 -1.863281 -1.1441852 0.79084677 -0.76729155 -3.3279643 2.6822114 -0.53664804 -4.508018 1.9435284 -6.020619 -4.479691 -3.5761073 -4.453985 -4.457646 1.4665625 1.414217 4.6954856 -2.6684687 -3.4241147 -2.6149473 -1.8035271 0.7882441 3.6749833 4.2520056 2.3132312 1.6288279 4.704922 -1.6451246 3.4549358 -3.6766016 -1.2087483 0.1430571 -1.8601236 -3.379819 2.7416627 3.0456386 -0.73012733 -2.0206137 0.46731803 5.103225 -0.7583846 4.040616 1.7956457 3.9404194 0.86246544 1.4056137 -1.5390584 -2.944221 -2.5236988 2.447914 -3.292892 1.7358935 3.1414692 1.2486299 0.34100357 1.8983368 -0.6222345 2.6016347 -1.4875773 0.60131866 2.3001714 -5.157337 1.3505465 -1.6053733 -0.4554799 -3.3997877 1.2896811 0.7489382 -0.41971537 -1.3407936 -3.0864532 -1.007866 -0.7369194 0.70985806 -0.54451925 3.143798 4.469456 2.8748896 0.612453 -1.317471 0.91350746 1.1856593 -0.044277836 -2.712814 1.663008 4.038224 0.041126885 2.0247924 1.2025307 3.5556314 2.2420623 -1.649722 -1.2162943 -4.4619823 -0.82058936 -0.46868178 0.522172 3.2830918 4.51127 -4.3146996 -1.4383096 -3.0285656 -1.4425302 2.3918953 0.9806138 -0.18302429 -1.7180526 2.041311 2.0296228 5.1053796 -0.40521958 -5.490911 -0.7734818 -0.57893074 -4.3481264 4.355737 4.320119 -0.07973191 4.4992456 3.1577537 -1.6113605 -3.9782157 2.4065921 3.548405 1.8514317 3.650962 0.503644 7.4646635 1.0895433 -2.8139906 -0.002107218 0.11769631 4.4373407 5.7048893 -6.5130825 -0.85717434 5.624755 -2.7144372 2.1822264 2.2321365 -0.65965384 -5.0863996 -0.5934916 -0.18022327 2.530516 3.4909666 4.313686 5.4061127 0.23263499 -4.1589 2.4359996 -3.8156848 -3.5733578 0.21496019 -3.0226438 5.0124803 3.1193447 -4.9720917 1.440467 3.4684668 4.7556696 1.4649892 -0.3722898 -0.14778632 -2.554047 6.2279677 4.2366796 1.2859803 -2.556739 1.5218552 -0.61041224 -2.7107096 -0.063957885 0.47144347 -0.75498664 -0.35992736 1.3371431 1.2289883 1.1171525 2.9153306 5.782834 0.9746807 0.8162006 -1.8967953 2.4205158 2.3811374 -0.30446365 -1.6838571 -0.1164101 -5.3911467 -1.8661823 3.8535924 5.381132 0.0769228 0.1260112 0.23138775 0.8287285 2.9053636 3.3814611 0.00043103844 -0.09384323 -0.9432525 -1.1028306 0.11110969 -0.369577 -2.6568985 0.89972293 5.014087 1.3786821 -0.8393632 -0.67557937 -2.4905589 3.1310782 -4.867585 -3.8499289 -0.27846116 1.5431994 -0.65220183 -0.9685444 0.19005471 3.0742013 -0.97314554 -0.6537125 0.44959605 -0.45279983 4.6801376 -2.3531096 -0.8778945 -0.8264166 2.5098398 0.22918344 -0.36105126 -2.8881326 4.5772166 0.46252137 0.1312313 1.310734 -0.83232296 -0.25485715 3.3868093 2.1202333 1.4327209 1.3963779 -0.79093814 -0.1900371 1.6755654 -4.132017 -0.867233 -0.5731636 1.0130578 -0.94029427 0.62944245 -2.1312742 2.2127657 -0.38493997 1.2105 -0.9049982 2.9545872 -1.7751981 -0.80179334 1.9177103 4.94715 0.8981473 5.6997585 1.8272971 -0.123965666 -3.5133784 -1.5379018 0.10823053 -1.3178499 -2.0144806 -5.3397436 -2.567339 3.691449 -3.012567 0.2963093 -2.2761319 2.238094 1.6717043 6.2340374 1.3023227 3.6995668 -2.7606015 0.27960578 -4.207655 -1.7606144 4.311569 4.829665 2.8476825	(R)-3-phosphonatomevalonate(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-3-phosphomevalonic acid; major species at pH 7.3. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (R)-3-phosphomevalonic acid.
145944427	2.8333507 5.9067545 0.6408672 -5.9753866 0.0015115142 -4.933092 -5.558943 2.45648 -9.003015 6.5421867 9.856507 -7.4449096 3.3236194 -0.9579569 0.08159514 -4.696792 2.74316 5.2896204 -10.436797 0.8340601 -1.7500467 -1.3316053 0.6631329 -9.3510895 -3.783631 6.498853 1.3009145 9.765518 -4.690672 -5.801754 0.5247951 -5.472438 -2.7158039 5.180059 10.711911 5.663081 -3.1373632 10.145274 -0.037133068 6.4726286 0.17287655 -8.793961 -1.8186334 -1.897826 -9.525565 1.5094154 -1.7907525 2.734282 -2.4834087 5.163919 6.98566 4.904945 6.4111238 5.8163176 2.684266 -5.8433986 -0.66528296 -0.5109873 0.09715748 -4.372616 -0.05151693 -8.903895 -0.49176222 10.744351 3.615672 1.1458638 1.5369692 0.2643289 3.520566 -6.825919 2.9590402 -1.8834561 -4.416343 2.2295275 -1.0439413 2.0219839 -1.5555248 6.615531 3.4888575 2.7576869 -4.3171744 -0.10797657 0.45014077 9.8729 2.9097042 0.058462035 -0.016836353 0.33427545 9.889391 -7.2278748 1.7810171 4.915365 6.816303 -2.1496623 -1.9021028 -1.3656346 -0.32100204 0.6063917 2.4649446 5.3997383 4.6452665 2.0998116 -5.137109 -0.19603059 -7.525014 5.2827806 1.1705141 0.9760412 4.2740874 7.57513 -4.251329 3.1985788 -9.846813 -3.7012715 0.31138787 1.1712646 -4.1931133 6.1064706 5.86499 8.95504 12.230635 1.0495989 0.19567433 0.9766014 7.153033 -16.604013 8.341145 11.995369 -1.9913515 8.665642 10.769812 -7.9371095 -4.009413 3.4480093 6.9703226 -3.9695187 4.1264462 1.5040015 11.681046 2.7380817 -3.9127653 -0.30788627 2.4423437 4.4528074 8.911936 -13.819338 -4.5465536 10.232053 -8.69947 -0.8179538 0.31582707 -1.3377796 -8.446692 2.1914568 -3.5096502 1.8284836 2.1006656 8.863339 13.8223715 -2.7696245 -10.034342 4.1907687 -2.591453 -5.938765 8.97715 1.1069728 3.1130524 10.169713 -3.8081098 5.422681 0.38151792 7.1135693 -0.51770407 2.9697587 -0.27265173 0.35145047 11.377903 3.513021 -8.489548 -7.8270245 0.8434171 2.4867928 -4.0037026 -0.11941804 7.374284 2.7374082 -3.804897 -0.9850707 5.04928 7.858241 2.8500419 10.82325 -0.5331743 -1.5126072 0.5210374 4.517761 4.6803093 5.298432 6.0951786 2.756787 -2.697291 0.37615657 2.1651092 1.0025642 2.4189782 -6.609196 1.2350512 -2.7020464 2.0458255 -1.3606794 -3.9434242 2.1620471 6.901097 -9.355006 3.5195382 -2.7224917 -1.5876678 -5.298913 6.3096066 -3.6547513 -3.110428 7.7869763 -6.2638173 3.628901 -16.668715 4.6156836 -7.092352 -2.6138191 -6.3965173 6.38653 2.8641448 1.3357941 -3.4532034 -5.150561 2.2361221 2.0425959 10.986364 -2.3487008 -5.548441 -3.6874504 -1.9818856 -1.3673542 2.0122302 -1.936005 -0.39886934 3.7299492 0.23735297 -0.102098234 -3.6119452 10.88598 8.121307 0.089502156 -2.387422 2.629454 3.743106 -3.0383172 8.303637 -4.179605 -8.095978 -6.437915 3.4814837 -5.4473915 -3.2187371 -3.8013964 3.716328 1.1878425 4.630394 -3.9023411 8.523017 -2.4724216 -6.45798 -2.5645676 0.77159584 2.4585564 -2.2952292 11.502626 -1.7828748 0.29009402 7.611975 -5.090024 -6.2234187 3.4628875 -2.9842162 -0.05503136 7.1002007 6.3975997 1.489837 -3.1361434 6.048028 5.899412 5.809033 1.5095685 4.208622 -0.2616966 4.0151844 -3.0311983 4.5983744 1.0793817 1.4643734 3.5305269	(11Z,14Z,17Z)-icosatrienamide is a primary fatty amide resulting from the formal condensation of the carboxy group of all-cis-icosa-11,14,17-trienoic acid with ammonia. It derives from an all-cis-icosa-11,14,17-trienoic acid.
146170923	-0.84350073 3.9233108 -4.2603164 -1.7907318 -1.8665497 -5.587499 -4.0488415 2.1726172 1.3568101 2.137658 6.6530848 -7.6774607 1.0560752 12.843382 6.764461 0.83142436 7.9371896 0.18885162 -11.341226 3.7801425 -2.9783964 -7.13494 0.13099079 -3.280117 2.1347482 -0.602322 -0.121593565 9.205408 -2.8477857 -2.4413064 -1.9082129 -1.0285379 3.9859948 4.866278 1.1005936 4.108341 0.32620448 1.670535 0.5212804 -1.0343097 -0.2119116 0.28085253 0.69097316 -7.809892 2.2274384 -1.2637736 6.8803267 -4.426946 2.3488746 6.289338 4.523949 -1.387781 3.0635345 4.4697 -1.4571772 3.1133847 -6.310633 -3.7771308 -2.814144 -1.7645816 -1.366074 -2.2784655 -2.6353521 0.833972 -1.3166735 -1.6473231 1.2305604 4.866841 -2.8541808 4.4498086 4.1975923 -1.9329202 -1.4390084 -0.56537706 -1.3816937 -4.890745 -4.9480233 9.02177 9.195038 7.571898 1.3235737 -4.4400277 -0.446292 0.95804435 -0.27926308 -1.0720873 0.09335948 -3.1849983 9.124359 -4.172341 -1.4146172 -4.1226397 -0.820899 -0.37406793 0.4927418 4.5561724 1.4157543 1.5654994 -5.1514416 0.06418705 -0.25790668 -9.591362 -9.3736515 -1.4066023 5.3459907 0.22688994 -1.0219707 -3.6168659 1.2929031 -2.5291681 -5.657141 -0.83843994 -0.8320471 -1.0461972 6.7923627 -3.5463696 0.40873626 -3.707378 2.766314 7.0498652 3.8668494 0.27392444 -5.6880355 -3.0013423 7.0570855 -5.134537 4.851689 3.7185605 -4.578151 3.7693417 3.1039655 1.8691291 -7.7659454 -2.3424895 10.072536 5.2047014 -0.38966954 -2.1704142 4.157532 8.828077 -4.273846 -2.5065372 -3.2020302 4.8179526 6.1145535 -4.6984816 -2.773093 -0.5475702 -6.0370607 0.33218706 6.2727423 -2.8764098 -15.515575 2.307031 -2.920915 1.9239414 6.3468757 1.7925212 -2.426247 -5.6618013 -1.5416818 2.443458 -2.4485538 -3.402143 5.2069173 -4.286691 8.7712145 3.2347322 -2.1803048 -5.626203 -2.2165813 1.23706 5.6558924 -2.6337507 0.9810511 -1.1830599 2.365178 2.2779124 -1.9854709 4.7803817 3.665788 -1.2207265 -8.617642 -3.9967296 2.778899 -3.9674518 -6.052508 4.312802 -0.3693233 2.881971 4.760842 1.249454 1.5957732 0.09705164 -6.6228676 0.25671113 3.676361 -3.675279 -1.7782407 -2.385254 2.0401394 -7.9883676 2.6023355 2.2264185 -1.2309092 1.0775006 0.17271517 -3.045078 4.9889126 2.5008144 -1.2091526 7.5124164 -0.60588336 -0.78966737 3.404753 -0.5818205 -0.84682757 3.1288714 -1.3507707 -2.519205 1.7683699 -7.3690004 -2.689919 -0.51369715 -4.5789094 -3.8222868 6.6161847 -3.6456413 1.9202882 -6.2868657 4.738652 6.8741817 3.4985452 -2.3951209 -2.4442375 1.0537958 -1.8986146 -0.27285236 1.8908877 -4.558355 -0.24186677 -5.2300344 -5.290966 0.59958047 0.5731596 -2.501251 3.0220265 1.0322752 -0.5060499 0.6537579 2.1594286 4.9700265 1.9040514 1.2142415 -2.8928142 -1.5711371 2.6260078 -4.395674 2.5946093 -4.3064384 0.13081911 -4.8044014 -5.615709 4.3639035 -7.4115024 1.030281 1.3246528 0.43649477 0.5984905 4.5003543 3.994301 -1.2167103 -0.8628068 11.238945 6.7299256 -2.988278 4.5749607 5.761577 2.1321406 -3.3943799 -9.848346 -6.173587 -5.15275 4.3165717 5.7347646 -7.1933656 1.5484147 0.8404476 6.241061 1.4397303 -0.27555677 1.1751829 6.957264 -0.68501693 0.34758982 -4.338159 4.2354765 -1.8511378 2.4235296 2.8663237	3,8,9,10-tetrahydroxy-6-methyl-1,4-dihydroanthracen-1-one is a member of the class of anthracenones that is anthracen-1(4H)-one substituted by a methyl group at position 6 and by hydroxy groups at positions 3, 8, 9 and 10, respectively. It is an anthracenone and a member of phenols.
216	0.9547463 7.0137124 -1.4348106 -1.4672114 2.036776 -4.040534 -3.3899088 4.4084306 1.9675677 3.540469 3.7616203 -4.648803 0.4877193 6.743368 1.935864 -1.8859864 1.9365911 0.041157305 -9.336066 3.4850743 -3.297696 -3.3059597 -4.8556094 -2.156239 -4.4516416 0.33729488 -1.3070031 4.5906568 -1.5634762 -2.7996895 0.76968694 1.9117174 2.3318825 3.419299 4.579274 2.3149517 1.4108169 3.2564056 0.6695635 -3.1429565 -2.053314 2.3063567 -1.1775073 -3.1758494 -5.031053 -0.8024903 3.897838 -1.3272578 0.7413587 1.0489256 4.029742 -1.6536292 2.6548069 2.9416337 2.560887 -1.6440091 -0.1589774 -2.9032936 -3.8502185 -4.0653806 -0.53432584 -2.0445733 2.7866824 3.801506 -1.9860926 0.43582144 -1.1457694 0.7141348 0.7358978 2.7276 -0.059385106 1.7960918 -5.7327404 -0.4411707 -0.61714387 2.1043403 -4.3597107 3.763779 2.769329 3.3199992 0.43036282 -1.6212661 1.4223635 0.5881903 -2.3689775 1.3089727 3.8172023 0.7889976 4.274231 -3.143847 -3.6944678 -1.6523426 1.9486474 -1.2099919 -1.4056008 0.5825687 3.6071672 -0.3826269 0.5550457 0.039121687 2.0441766 -0.4670949 -4.188246 -1.021166 0.32837558 -1.2305338 2.8962853 -1.2415698 2.2590349 2.9704263 -3.4555244 -1.5060201 -2.9251735 -2.6766279 5.2071657 -1.6560235 2.0022433 0.35572314 3.107027 3.4743686 4.2890797 -0.43145508 -8.1759405 0.580822 3.9695816 -3.8719935 7.984157 2.4998567 -0.25925744 4.670811 3.9239464 1.9528408 -5.5277724 3.9564383 8.066764 1.0215182 2.7797556 -0.43632135 6.651502 5.457393 -0.17033736 -0.9802503 -1.4751015 3.4894955 5.4598885 -5.913053 -1.8902848 5.992103 -8.211456 1.7990309 5.6844673 -0.27254528 -9.263308 -0.55474055 -2.0241966 1.6831994 5.591857 4.7709126 4.261985 -4.8933954 -1.6298709 -0.1424653 -6.5601387 -2.4623845 2.1557744 -4.513427 8.047174 2.1701384 -1.2442312 -0.2813183 1.5330021 0.31443197 5.7924724 -2.042386 0.41206703 -2.2542858 4.293093 0.7259189 2.6656559 0.48112935 0.44756094 -1.1538472 -0.21005262 -2.8293521 5.3847322 -0.34024897 -0.4483258 0.58541065 0.29931334 -1.3153614 6.384361 2.180296 0.14846224 -1.7529278 -1.8945206 0.28203374 -1.2112563 -2.9228692 -1.8601984 -1.9316524 -0.660259 -3.995691 3.7836237 3.459312 0.93615085 2.7019684 0.10595052 -1.5120052 5.9278536 4.084438 0.38320002 4.023529 1.6752547 3.5843594 0.62164766 2.8572176 -0.21622849 5.7516317 2.3021517 -1.1314204 -1.324161 -7.578867 -3.3704875 1.991974 -4.6433735 -2.9235806 1.932348 -3.0512402 0.6070086 -3.36122 -0.5953802 5.066326 -1.0205114 -1.4795877 -1.3991342 0.84963095 3.1134322 -1.5199281 1.1992383 -0.09302781 1.4080025 -2.5802264 -1.7979906 -0.8420295 2.753576 -1.1549526 1.0423439 -0.5759156 1.3952751 -0.49432993 1.1426541 1.379505 2.0854926 -0.17568222 -0.72970366 2.289515 0.7395752 -6.1283536 -0.70604527 -2.578247 -1.4196972 -1.9513972 -2.5472865 2.1726007 0.03366056 -0.79809153 0.115724534 0.40590256 -1.2906247 0.5389878 -0.11861157 3.127691 3.1983285 -1.1542151 6.4491043 -0.9420749 1.6522158 -3.3983984 -0.52707803 0.38496408 1.1173548 -3.3739626 -2.516599 1.519022 1.8777207 -4.751681 2.3371935 -0.76552546 0.799014 -2.9114974 1.5859723 -1.4237317 2.1904616 -2.436095 0.49824882 -2.9852843 -1.0182884 3.5621343 -0.5275966 1.8385836	4-amino-2-methyl-5-phosphooxymethylpyrimidine is an aminopyrimidine having the amino group at the 4-position together with methyl and phosphooxymethyl groups at the 2- and 5-positions respectively. It has a role as an Escherichia coli metabolite. It is a monoalkyl phosphate and an aminopyrimidine. It is a conjugate acid of a 4-amino-2-methyl-5-phosphonatooxymethylpyrimidine(2-).
50901245	0.6609723 3.443773 0.057932764 -5.4544506 0.5165684 -6.733604 -4.167756 2.6599143 -3.9214146 2.4537294 9.391653 -8.380448 3.5824423 3.926632 3.172511 -1.4430847 1.7849457 0.6868769 -9.484754 3.2861753 -4.298495 -4.374322 1.4085004 -7.9604754 -1.0190746 0.35113043 2.0629892 9.409664 -3.7412906 -4.389135 0.35360608 -2.8987741 -0.05913395 4.0743833 5.10435 3.8806903 0.54239553 4.7228017 0.314622 1.8720648 -1.5976875 -1.4164357 -0.5132388 -5.583786 -2.7666404 -1.1916571 3.34047 -1.1769125 1.0011318 5.4652414 6.2373157 1.391495 1.2547426 2.8213317 0.15658985 -1.479034 -2.2881043 -1.1702724 -0.35569483 -1.7145588 -2.7973595 -3.7265553 0.48972917 5.6053123 0.07951783 1.4445008 1.2996035 0.011313299 1.4407635 -0.13819325 2.234198 0.30501443 -4.5695486 2.0246694 -3.293963 -2.5012116 -5.7956147 7.357562 4.908685 5.9133945 -1.6410791 -1.8282864 -0.973345 2.5206096 1.2194674 -2.323805 -1.3732789 -0.9761237 9.037675 -3.7629378 -0.12994576 -2.2902315 1.8185458 0.8172688 0.6076699 0.35897595 1.7477248 -0.4638678 -3.0030122 1.9413174 3.052472 -2.2028031 -4.936006 -1.0760221 -0.8823169 2.6195753 -0.588546 -2.9830997 1.1346266 1.8568547 -3.3751962 -1.6637695 -5.632669 -1.9928011 4.22797 -1.5812361 0.025404334 3.0180469 2.5152817 6.014622 5.4830284 0.004564382 -2.5873036 -1.6578338 4.594796 -8.45401 5.947759 7.1544514 -2.528717 2.3356607 4.526512 -2.1208603 -7.374065 1.1637132 5.9171233 2.4428117 -0.6714644 -1.761283 7.0808506 4.1524367 -2.770829 0.61818475 -1.4611001 2.5574484 7.826864 -10.347881 -2.611641 3.5127013 -4.3025565 0.81068474 3.4877048 -1.8532736 -9.438094 3.5757992 -1.5712519 1.3744395 3.038594 3.5736787 4.6172833 -4.9556956 -4.574983 1.1109605 -0.7487135 -4.5679784 6.091175 -1.1401771 7.619649 6.2686186 -3.1907582 -0.52667135 0.6037026 6.385797 2.005846 1.4694058 -0.55728114 -1.3471684 6.3690286 1.9152932 -6.422891 -3.22887 3.438582 -1.6540514 -7.199851 -1.2532749 3.8379657 0.19056354 -4.9235 1.3451539 -0.28149834 3.2678125 4.0945916 4.9315968 1.0254897 -0.594734 -1.8527282 0.5945326 5.375548 0.3717524 1.646723 0.66817474 -0.614355 -3.2878542 2.4771562 3.1419594 -0.49807763 -2.4868941 0.66247195 -2.4809182 3.8592093 0.7376548 -2.5774937 1.8354126 2.148615 -3.34874 1.6687438 0.5071753 -2.1323893 -0.22834203 2.369057 -2.4922934 0.19273582 -0.08648453 -6.2305593 1.5331159 -8.1684265 1.6889918 -0.110281534 0.41513488 -1.7642976 0.39594913 3.915627 6.4687567 -0.79017055 -3.6745496 -0.9567098 -0.67080086 1.8650113 -0.534925 -2.976536 -2.0641682 -0.7734534 -1.3755665 0.48348162 -0.839378 2.1579306 0.7628481 -0.48226765 -0.66715807 -3.252654 2.7184703 2.9011166 3.687231 0.122287065 1.252438 -1.2045939 -1.4482881 3.419813 -3.9594083 -1.0349568 -2.9612114 1.1961727 -4.2902427 -4.3319635 -0.55116785 -1.3885539 2.3630283 2.237694 -0.49362493 2.8898087 0.89625657 0.5409595 -4.3089314 0.40278903 5.795374 3.515701 1.6324395 1.6363052 2.9526658 3.5127192 -1.2055246 -6.8035874 -1.4967226 -2.8528705 3.7122402 4.6580215 -0.09913802 2.6141489 -1.9114338 4.0172076 2.6852221 2.6055992 1.8143681 4.5264077 -2.3645284 1.205879 -6.7407217 1.9313885 -1.1598911 2.0043678 3.4321482	(S)-1'-methylhexyl caffeate is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with heptan-2-ol. It has been isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite.
126843511	1.2600354 3.8880417 -1.7128885 -2.1531534 -3.1276999 -5.9226375 -3.7873464 1.1456804 -2.27509 4.2233176 6.500988 -5.4013157 -0.9857427 4.5631547 0.99328214 -3.088458 1.9116799 0.0029034019 -8.321567 4.6756687 -6.6789722 -4.614456 -3.76068 -4.598749 -3.767971 2.4159882 1.1149566 9.48389 -2.426952 -3.6274896 -1.8849117 -4.6030207 -1.725004 5.511253 7.2835045 2.6999583 -1.8028132 4.274868 -2.614333 1.9076191 -2.3415115 -2.45038 2.8914044 0.94466484 -4.5239882 -0.6129331 3.473421 -2.5459132 -3.164267 4.2508163 5.759265 0.5751833 4.8674574 3.7966793 1.021963 2.1947887 -0.9775769 0.021306165 -2.4180856 -2.1725614 0.7891943 -3.5196595 -2.181806 4.203963 -2.1482582 -0.15888771 3.8615558 3.0464857 3.3499088 -4.6250424 1.1286436 1.3200283 -2.3381429 -2.3472462 -0.6427091 -2.8057747 -5.7806478 7.109487 3.500273 5.1438737 -1.4034824 -3.9432473 -0.36480433 4.2964754 1.1765007 -2.4675572 -2.6055155 0.8724422 6.633505 -4.552585 0.55143976 0.8433679 -0.7653294 0.3122139 -3.615684 3.1662736 1.7355392 -0.7470937 -1.8309172 -0.58155483 -0.28424954 -2.4139395 -5.696455 -0.7404812 1.0328115 0.7464813 -3.3458748 -4.3304706 -0.36958838 4.9009542 -7.4099774 -2.201819 -3.4377747 -1.5769459 3.169503 0.7498278 -0.25588772 1.1464525 2.4724236 6.4520383 6.5693483 0.023242455 -3.4886804 -3.5149364 4.54387 -8.627541 8.20619 4.5434794 -1.9454794 4.058989 5.718443 -3.1677358 -3.7489154 2.1622787 3.953421 0.621624 6.8396244 0.19015142 6.847138 3.8616266 -2.1775923 -0.86479974 -0.4057763 3.643235 6.1599364 -3.3504295 -2.3004 6.0543456 -1.3109405 -1.3703731 1.0633461 -2.089966 -5.1150055 -2.6544456 0.07264731 -0.397751 3.441384 1.4006287 5.048887 -2.6326172 -6.383351 3.5001233 -3.6058118 -2.194085 0.3566233 -4.7736974 5.016465 2.9392047 -4.961642 0.82804245 0.3090565 4.2961154 1.7991865 0.6580001 -1.057501 -0.74677217 4.077133 5.7808704 -0.9764453 -1.7216827 1.3648263 4.853074 -5.153679 0.81015027 3.473278 0.25896704 -1.4866785 1.931439 2.5903912 3.9125292 4.4943275 6.7563763 3.7302995 -0.22970161 -1.9713081 0.8471043 5.517073 2.1412346 0.92571616 -0.2420856 -2.0873888 -3.397644 4.8404655 5.809721 3.003271 1.4311564 1.2249099 -0.7869025 1.2046741 3.0760837 -0.9510901 -0.96165824 0.2994904 -2.9828875 2.9842474 -0.7044806 -0.66030824 -4.843371 -1.6359415 -0.196604 0.3262118 -0.8136663 -4.274638 2.9708085 -4.8213253 -2.5116653 -1.1968764 0.68086374 -3.227605 0.5935192 2.2542598 2.4055898 -0.0031346902 -0.43379527 2.0150013 -0.555701 5.3107495 -1.5342908 -3.5825937 -3.2075682 -1.0069005 -2.9589877 -2.4213123 -0.6569614 0.0741953 -0.0640039 1.70163 0.75668097 -2.7786446 -0.28239852 5.238022 2.741485 -0.5045591 2.1303527 -0.87670887 0.07486779 5.4331307 -3.1344311 -1.694712 -1.7630545 1.2157283 -2.9905648 -0.8996281 0.31666672 -1.8194934 -0.8527694 1.4282168 -0.14855663 3.9177802 0.40469807 -1.9596486 -1.6000202 0.8007602 5.6311803 5.878991 1.3677258 2.4760866 -1.4697165 0.7211079 -5.147681 -7.0057864 -0.86655277 -3.3241684 2.8984647 6.989711 -3.2680197 -0.66626453 -1.7340896 6.642219 2.3482816 5.279878 -2.0244217 7.3956933 -2.787194 -0.08005658 -4.9506016 0.3884213 -1.2051913 2.9939106 3.3468792	11-sulfojasmonate is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfate groups of 11-sulfojasmonic acid. Major species at pH 7.3 It is a 5-oxo monocarboxylic acid anion and an organosulfate oxoanion.
14160516	5.442318 5.877528 -0.6221459 -1.7015345 -6.2563004 -6.5260177 -4.658722 -2.787595 3.4870353 6.1916246 5.597006 -5.047513 -1.8610566 8.64751 0.63559276 0.8569425 13.80597 -0.7512514 -8.662468 4.02709 -2.164859 -10.04577 -8.350812 0.79861116 -6.986561 0.33290672 -0.74385905 10.599552 0.077801585 -3.5854495 2.019674 0.3135109 -0.40690655 6.465707 10.132481 -1.0224297 -1.7459351 4.6346736 -1.9475486 0.38183114 -6.261034 2.8426344 12.138059 -3.791808 -1.0343596 -3.87481 -0.7255943 -0.4713936 -4.353284 2.3305671 7.1892743 -3.9271655 2.5550947 1.8987452 1.671216 10.838244 -3.149036 7.9432306 -0.23450665 -0.5885115 8.289088 -7.4476647 -5.1799803 13.710342 -2.9320781 -2.037887 4.259319 5.0935187 3.1088395 -1.6481768 -4.116955 0.656671 -6.2888594 -2.0620618 4.383569 -4.4609904 -1.4716537 12.133326 4.127153 6.991813 -3.4265633 -3.584226 0.00010754168 9.893949 2.4900877 -6.4901147 3.226377 -3.1070588 11.082947 -3.4805975 4.108349 -0.98220193 -6.1073256 2.8499453 -4.722344 4.3037305 0.80301374 2.4023898 -5.4852586 -1.7230769 3.604816 -9.091279 -8.807913 1.1251612 7.5659275 5.5486403 -4.7453327 -7.1760893 -4.0171623 7.439634 -5.574433 4.610796 4.669879 -1.0231045 9.197833 -5.150507 -1.5791976 -2.760379 6.9650927 6.55181 1.0269028 2.7412918 -5.941018 -3.496644 8.733944 -9.508274 8.903585 2.593291 -2.9199536 7.0431376 -1.1116071 1.8899909 -10.38911 3.8034267 13.199263 4.1821027 4.6158695 2.6420705 9.695028 6.381816 -2.7934623 -1.8670053 2.106067 4.3089833 2.7305079 -5.74594 -7.6286197 5.580759 -3.4628026 -2.1845188 -3.863067 -0.04771164 -6.723209 3.9010615 4.650964 -0.014599547 6.1589007 4.2404265 5.319402 -4.0130887 -5.0238767 2.07866 -4.2424173 -3.015478 -9.094853 -0.7048578 14.286542 3.2424128 -6.8180165 -5.610713 -0.5800018 5.842352 2.5646362 -1.3206408 -3.4757454 -2.374369 1.0941738 5.2567286 -2.2259002 4.9424477 -5.3882575 2.88149 -9.765743 -0.6488084 4.4927206 -0.70974416 -5.487153 1.6389356 3.7865648 0.44398338 8.268922 3.966844 4.543797 -4.4843225 2.1403003 1.2024856 10.652066 -1.5260935 2.2812161 3.6934593 1.1968564 0.9833617 3.5937276 9.980128 3.5186064 2.1263106 6.746809 -1.4238269 3.6384017 5.559278 1.7870433 -1.2062668 -4.3279533 -8.135473 4.396053 1.7987065 -0.6597625 -4.2718124 2.4294333 4.040734 4.370639 -5.964637 -3.6635702 0.6658559 -1.7435424 -9.492751 -2.8751757 0.89831084 1.6262418 5.4236593 0.2204509 0.91950995 4.6193027 -1.2908243 0.90202487 4.299247 2.3493505 0.026635468 -4.354427 -9.442647 -4.422749 -2.3575125 -8.677601 2.5412834 -4.978953 -4.9539633 -0.6489655 3.6410022 -4.529362 -6.2850494 4.3428936 1.8954394 -4.209676 2.744469 1.9342699 8.506298 4.9930325 -4.7912283 2.1873486 -0.229251 -8.523212 -0.7737531 -3.1274793 0.29220378 -4.92976 -6.0606575 2.9594805 -1.5098375 4.57797 -2.5560231 0.58201265 -0.7776664 -3.0362558 10.496181 6.0067854 0.69725883 -2.4936428 3.6100018 -4.146662 -4.678109 -11.8136015 -4.517013 -2.4378965 2.0161815 -0.43926138 -6.447266 -11.061095 -0.6792981 8.76223 3.3797352 5.0471005 -3.6477718 13.780175 4.769658 -3.9254985 -12.673424 3.4769003 -4.8600526 3.801035 8.038933	Gibberellin A67 is a C19-gibberellin, initially identified in Helianthus annuus. It differs from gibberellin A1 in the absence of an OH group at C-2 and the presence of a beta-OH at C-9 (all gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
52925060	7.4620543 15.310133 4.301936 -11.429988 4.069774 -11.791597 -9.078533 9.11565 -11.840635 10.044388 17.877195 -13.551615 5.436963 -1.4121805 -1.0442392 -6.4710946 3.1539745 13.1432085 -22.475048 2.3215 -7.762113 -4.905176 -0.33029738 -22.335648 -8.947334 12.29381 0.052843347 20.96823 -11.55335 -11.747763 1.3931814 -8.79834 -5.017531 10.35411 20.905485 11.855232 -6.075232 24.700762 -3.0232978 9.568554 -1.7433083 -17.30436 -4.610699 -7.175218 -20.569387 2.2644682 -2.3510702 5.7892656 -2.8730528 10.134343 16.444824 8.293192 13.094938 10.876875 8.893928 -15.4206085 0.91282785 -1.9144512 -1.2050893 -9.940772 -2.516366 -20.013039 3.1384308 26.57183 9.364087 2.3367414 1.6217723 -3.6180644 10.7576 -8.345814 3.3098366 -1.7148747 -11.83285 10.294836 -3.9319007 5.247001 -6.8261714 16.524967 6.26242 5.194234 -11.569276 -1.121724 2.3949096 16.340456 2.823824 -0.841001 6.119945 5.4637766 25.981567 -15.312287 4.0843997 9.314714 14.097063 -4.6329374 -3.9743485 -2.3370461 4.70542 -2.070004 11.80076 12.853014 12.064341 9.185432 -10.639114 -2.379242 -17.53394 9.20661 4.247749 0.37581688 8.780769 19.55883 -11.221443 6.0819182 -20.230953 -4.962044 2.4393628 2.0847278 -10.659919 8.646188 13.87726 17.368946 26.447258 4.881073 -8.946093 0.24953467 13.141168 -35.453094 19.5027 25.674929 -1.7861321 19.206675 22.525978 -14.725815 -9.42075 10.389332 18.019482 -6.422357 8.664752 4.5683036 26.395119 5.665841 -10.178884 1.273082 2.216169 9.364852 22.426529 -31.117687 -8.877685 25.35838 -19.514538 1.5429134 5.4656897 0.32361895 -17.14117 4.7473373 -9.221311 8.101346 9.646749 22.740976 31.069431 -4.8935637 -21.342768 6.53881 -11.983409 -12.999702 17.463015 0.9491322 12.127854 18.973375 -10.254389 13.739141 8.7727585 17.578997 -1.504887 2.197455 -3.86268 -0.7453394 29.0526 7.8298736 -19.072104 -19.458525 0.8567661 4.1515484 -9.159356 -0.11299107 15.971577 8.971608 -3.3808167 -1.1923165 10.377268 14.286753 5.088541 26.573797 -1.5521084 -3.4882941 0.6712152 6.839098 6.400351 11.114009 8.8069515 4.29652 -11.462045 -0.83787465 7.990849 5.4088235 7.5234904 -10.978151 0.49003857 -3.8845365 2.0783405 1.2488891 -9.582146 0.17610566 10.690116 -18.273952 1.2102652 -2.7261703 -6.5442643 -6.082738 18.66623 -6.9208946 -8.41898 13.569584 -10.815712 9.715274 -35.727463 4.6135015 -14.39164 -1.7216141 -10.3722315 11.992866 5.4437327 6.486165 -7.7764773 -10.547475 3.5575206 1.4500457 24.994383 -2.6290612 -12.429843 -4.4265666 -2.2483733 -3.5990732 6.5974984 -5.937556 6.3596 7.1584125 1.0024066 -3.8369102 -6.3317847 19.725548 13.371632 -0.50488263 -0.99318653 2.3604548 6.040935 -6.509792 13.7832 -16.031199 -14.791793 -8.188066 6.557247 -10.369754 -2.8706975 -9.521203 13.495016 -0.3227421 6.6264334 -10.1508255 15.372378 -6.9813423 -10.655451 -4.470984 3.5168588 0.95760304 2.9404364 27.219429 -6.210869 -9.111327 15.309658 -7.353697 -8.319073 0.49402133 -9.52589 -2.5222127 17.73186 9.573643 4.3691244 -8.071353 12.464966 10.864 13.503096 3.581163 12.153165 -2.7455113 10.673202 -9.918453 5.911869 1.8551801 4.5814915 9.092249	1-(1Z-hexadecenyl)-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.
90659836	-2.260564 2.3538735 0.8480367 -0.2910583 0.39013568 -12.215511 0.9097897 1.1021757 5.9920864 3.4430552 2.538319 -3.8327692 -4.402627 2.3501432 3.453109 -2.9847543 0.90712327 -4.761004 -13.026926 6.028625 -5.1547537 -8.930377 -5.7701707 -3.56415 -3.5680382 0.04960163 1.85037 3.976674 -1.7820883 -3.682883 -0.2679977 -2.054218 1.0425502 5.9497313 6.9497886 1.8210797 -3.485652 6.049951 1.0948336 -0.6259302 -4.598045 2.9726844 0.3897694 1.9471047 -3.361297 0.15649994 1.8258535 1.8532113 -2.523285 11.011237 4.663318 -0.69168335 6.7586217 3.3711014 6.7083836 0.7533836 -3.4552236 5.2482376 -2.5263412 -2.2123716 4.2421665 -3.1335037 0.63590384 1.6268098 -5.5832176 1.2363505 3.840542 2.0365474 0.59444225 -3.071778 2.2399333 0.69727343 -5.7447996 1.258626 -1.3261989 -4.2255206 -10.54725 6.3739195 2.1580153 3.1262307 -4.3915706 -5.1696057 -4.0809536 2.1334662 2.1945117 -2.0650024 2.2401106 2.5922537 5.294401 -0.5181622 -0.94892144 0.43336606 -1.5906417 3.9264522 -1.8325958 -0.627185 8.325001 -0.699672 -0.67549676 -0.7982715 2.440603 0.3830879 -8.514224 0.4458208 3.8706994 0.89856666 -1.8742691 -1.4186316 1.6665 3.0723472 -7.8434567 2.3774652 1.376688 -1.3231485 7.309027 -3.2028325 -0.88619834 3.3824625 4.0160584 6.518823 5.956215 0.51229215 -6.36645 -4.577585 4.990454 -8.896369 10.055452 3.8137088 -4.9504414 5.121832 1.1267635 2.1862497 -6.5122247 9.112672 9.400275 1.2866887 4.8318644 -2.6045942 9.017602 7.2130775 -3.856013 -0.37228858 0.8631087 1.822017 12.88517 -3.6991313 -4.2901945 9.149376 -5.1283126 -0.379108 4.837334 0.2700708 -3.7008307 0.4036848 1.367535 2.4288592 8.791912 3.6102736 9.769691 -1.5243605 -9.427555 0.5142142 -6.4887276 0.8831562 3.0425043 -3.0034726 12.882328 4.0555553 -7.701443 -0.36627972 6.1760406 6.552848 5.3825855 -0.5427614 -1.7100593 0.6110638 9.689347 9.122069 -1.2065771 -1.4473267 -4.4891443 3.9309053 -5.825162 0.51977235 0.8727267 0.10805697 0.90918565 -2.810016 2.165222 0.203648 5.18373 4.4080844 3.0490482 3.88035 -0.40876752 1.6484492 2.854922 1.4551543 0.36520523 0.41693902 -2.5486069 -4.3047147 4.44073 7.7755785 2.9666169 0.97603714 -0.10489589 0.18419164 0.84148145 5.071417 -0.6277981 -1.2772018 -3.9418473 -0.5289065 -1.540559 4.108873 -1.2544931 -1.6471039 1.439944 -2.4961917 -1.9052585 0.57533455 -3.4828215 5.2271166 -2.0496058 -5.5791783 -3.951791 2.8943293 1.952268 3.0185332 -0.15673307 3.4152718 0.6137304 1.4250083 -0.8371581 0.7457877 5.5393577 -0.67580706 -7.7863154 -3.6950371 -0.66840535 -1.093044 -0.7490328 -1.5985068 3.102935 1.404957 3.5596578 -4.2910185 -2.3444874 -1.3353586 1.5115107 3.027295 -1.5930066 2.928525 0.3978508 3.733992 0.2592044 -7.2757874 -2.3384805 0.9335988 -1.5552961 -3.7271233 1.8232334 -0.24886587 0.77975017 -2.7441733 2.7968495 4.489293 4.803125 0.56266826 0.88089937 -0.827762 1.6943078 3.8110244 8.904177 6.0061226 -0.13918158 -3.836089 5.3505087 2.3767364 -2.2436721 -1.6468489 0.16562623 2.0657969 7.483013 -6.348861 -0.169093 -2.0694366 7.572064 2.424403 6.625617 -5.0037675 9.966934 -1.8604304 1.5614641 -8.4755335 -2.303231 -1.2277063 5.991202 3.0857167	N-acetyl-D-glucosamine 6-sulfate(1-) is the organosulfate oxoanion formed by proton loss from the sulfate group of N-acetyl-6-O-sulfo-D-glucosamine. It is a conjugate base of a N-acetyl-6-O-sulfo-D-glucosamine.
10915750	-3.3068233 6.0550914 -4.653431 -3.5698843 1.4084107 -6.5701356 -10.052867 3.473352 -1.6023073 0.42983276 6.0419874 -8.14952 -0.68977094 9.254306 2.9364905 -2.1676586 3.7834527 1.8100561 -13.2774 5.764511 -5.573791 -1.8415558 -0.71547186 -8.396623 -0.8440741 -1.6883082 -1.3273438 9.343484 -3.467876 -5.084134 -0.19070238 -1.1995125 5.0427403 6.03754 0.57913554 5.905556 3.477936 3.744218 -0.01785899 -1.1178144 -3.4343026 3.098418 1.2369516 -5.930187 -3.3398662 -4.0639043 8.678502 -6.105659 -0.49831176 3.024659 8.114531 0.2773077 4.4945955 3.698278 -1.4263809 -0.47925574 -4.2662435 -6.591669 -5.9261093 -2.5545533 -0.4353873 -1.0828148 -1.0719116 4.178732 -2.342275 1.6144437 0.69787776 0.34137765 -0.55800337 5.702065 1.8016816 1.9058855 -1.427999 1.1411057 -3.3167853 -0.63830566 -4.369093 7.732947 8.419123 9.584824 1.0743753 -5.676732 1.3709588 0.15270525 -1.7789195 -2.1786914 -0.51691103 0.907758 11.471465 -3.8681185 -3.8439815 -6.431623 1.4105955 1.062351 0.8702698 2.1563623 0.48283592 -2.1182323 -5.6753345 1.8481169 -1.7008951 -3.5387566 -7.3019404 -2.7931488 2.8244324 1.9330378 2.1796453 -5.0801973 -0.07962309 4.9977975 -2.382592 -4.118904 -6.010939 -2.825812 7.4846687 -3.8067431 3.7353837 3.0805047 1.3995222 6.4286237 2.903585 -3.0740485 -7.021348 -1.2828134 6.832276 -7.3479724 9.317524 6.224817 -0.8642627 3.402175 7.2905955 -0.21495421 -10.026343 6.2806726 10.271965 5.1049485 -1.2364347 -2.9755087 4.52248 7.244348 -2.1946886 -1.1778423 -1.3877968 3.507736 10.9942045 -9.881737 -3.6588347 5.7341285 -7.077504 1.5103321 9.79422 -3.8229864 -10.923271 1.3843298 -2.4468317 1.154446 6.5907364 1.8035959 2.8310835 -7.4587407 -4.282378 -2.3713858 -7.6871285 -2.995847 7.683462 -7.3491793 14.386953 5.9884005 -5.822885 -1.9900256 1.8326025 -0.9647229 9.450414 -2.7571003 3.8467355 -3.789048 5.686452 0.3493982 -5.941136 -0.30895376 7.7262645 -0.8146073 -5.6459904 -2.6250012 5.4997897 0.38763848 -6.8556705 4.955219 -1.4610784 0.88797814 9.21483 -1.642748 -0.032162875 -1.7146538 -5.472031 -2.532 1.2624056 -2.5044565 -0.39080274 -0.9448527 0.34860438 -8.722652 1.1309452 4.2324076 0.6429425 2.3058147 0.0002223961 -2.778765 6.782575 3.5739632 -3.647211 6.1643476 3.222504 2.353528 6.3883123 3.07304 -3.4607592 3.8391035 -1.4036585 -1.9698322 3.9865887 -10.071722 -9.481962 -2.386995 -9.261058 -0.5438351 6.8427577 -4.7684116 2.2534237 -3.9767299 2.7801905 10.604508 0.6454003 -3.230707 -2.9601333 1.1573972 0.31703952 1.5626152 -0.58447224 0.6709225 1.6588987 -7.001491 -4.233788 0.92812455 -0.39159575 -3.3565733 6.676663 1.381287 -5.4833884 2.3366792 3.6124706 5.5492835 7.494604 -2.01822 -7.3910275 -0.70491564 4.068823 -6.710885 1.6374674 -7.789273 -0.6800498 -3.8006556 -5.8696003 4.3818765 -5.261183 -1.6681039 -3.1335924 1.09493 -0.09944199 3.7164607 3.7141078 -3.2853258 2.907679 8.633356 13.663499 -3.8640537 2.3973765 2.6424944 -1.5807774 -0.8776871 -8.522409 -7.635148 -6.5158114 6.102209 4.4254074 -2.505029 5.1643515 -2.1345284 4.4588275 -1.2605953 2.530941 1.6837316 9.074988 -5.758527 4.7817793 -5.010644 1.0115201 3.112558 2.2355304 5.638279	Sintofen is a member of the class of cinnolines that is 1-(p-chlorophenyl)cinnolin-4-one which is substituted at positions 3 and 5 by carboxy and 2-methoxyethoxy groups, respectively. It is a chemical hybridisation agent, used for the sterilisation of wheat. It has a role as a chemical hybridisation agent. It is a member of cinnolines, a monocarboxylic acid, a member of monochlorobenzenes and an aromatic ether.
10964	-0.7766004 1.7734119 -0.8371018 0.5392352 -1.1056995 -1.6181738 -0.56573164 1.3343685 -2.567499 2.677433 3.1851609 -1.2615223 0.7846315 1.4073555 0.21516277 -0.92882264 2.1879 1.0268493 -3.334848 0.5670564 -0.5416311 -0.8167666 -0.8561568 -0.5032034 -1.555223 0.40488565 0.6967635 2.6637473 -0.4512116 -1.3930042 -0.68350935 -1.3757792 -0.56201947 1.3372475 3.4007473 2.931434 0.81115115 1.4498284 0.10826604 1.2433462 0.3964271 -2.3060157 -0.17121227 -0.09988922 -1.6624091 1.8933382 1.4824326 -0.54275715 -1.0556037 0.8743619 1.8310881 0.39761713 1.9263027 0.079783216 0.4506182 0.124133974 -1.5805199 -0.7340637 -0.56412536 -0.08307642 -0.11172293 -0.6307779 0.3313908 1.6689109 -1.1707865 1.2212888 0.7557449 0.9108062 1.8697467 -2.9888906 1.3076371 0.66326475 -0.6187354 0.6300727 -0.30037755 0.5037494 -0.8418566 0.87681043 0.5331953 1.6287725 -1.4976299 -1.203958 0.84481776 1.4775932 -0.03969243 -0.5107796 -0.30268922 -0.54500586 0.22348312 -0.9098288 -0.013439834 1.8079628 1.227173 0.12463835 -0.92519057 -0.59430444 -0.042442933 -0.8031833 0.34377846 -0.9688724 0.7965859 0.22357059 -1.099155 -0.7752245 -1.4074337 0.2943726 -0.27225274 0.1627851 1.0828291 0.27330196 -2.0630662 -1.1801829 -2.667433 -0.76674694 -0.5134073 0.34255508 -0.37229693 1.7411077 0.4665862 1.7342803 1.8262852 0.7693862 0.5713286 -0.8847195 1.0298789 -3.1336987 2.4460125 1.4854181 -1.1357317 0.643288 1.814975 -0.43670663 -1.4538218 0.61657274 0.6395744 -0.6465788 1.1289299 -0.67585045 2.4448462 1.6865721 -0.005730167 -0.27237564 0.4194833 1.8332953 1.152258 -1.2012004 -0.41114387 1.9400585 -1.5429455 -0.5982224 0.8149674 -0.33905435 -2.620385 -0.68328595 0.32168385 0.0030484274 0.9120421 0.0330285 2.3578515 -0.8733549 -2.1889453 2.6497707 0.12478298 -0.83794236 1.6564121 -0.3472038 -0.07687676 1.8276324 -1.147791 -0.27860355 -0.11219409 1.8835986 -0.17740577 0.06452477 -0.3006363 -0.17375363 1.8749235 0.03072647 -0.77014166 -1.2963464 0.4519649 -0.2898601 -1.1347529 0.14801246 1.1190523 -0.63708866 -1.0232655 -0.2422978 0.5956551 -0.3689758 1.1572814 1.8481003 1.3095706 -0.006229073 -0.30208498 1.4357822 1.4879528 0.7761158 0.89263326 0.65546036 -1.4023851 -0.66531765 1.0073278 0.253043 0.790305 0.7471256 0.26366183 0.54120505 1.0504423 -0.005962193 -0.4632737 1.1797147 1.8530535 -2.159685 0.4411553 -2.181162 1.1894065 -1.127475 0.5881731 -1.1974646 -1.27857 2.2216327 -1.3395894 0.9853475 -1.1199158 1.5426204 -1.268436 -0.46469897 -1.6487405 0.48789835 -0.13399628 -0.34323913 -0.25853756 -0.32329357 0.64816356 0.01110664 1.0273596 -1.9430883 -1.2104259 -1.2409471 -1.2092953 0.12539572 0.55977064 -0.7512571 -0.24207719 0.5088544 -1.1249034 1.0805948 -0.92908156 2.315719 1.5188963 0.509575 0.5399918 1.3830882 0.8568971 -1.6823453 1.8031802 -0.931114 -0.5012579 0.26545385 0.66264015 -1.1709771 -0.9079586 -2.0474997 -0.78165 0.71618384 2.406147 -0.41685542 2.0671346 0.5453831 -1.336871 -0.5223294 -0.5074865 0.2383562 -0.18800986 1.3315407 0.78331417 0.5109345 1.4356687 -0.80289483 -2.7754736 0.49602878 -1.6140082 0.7008481 1.8081717 0.16030684 0.25449127 -0.77026594 1.8807302 2.0730972 0.19376494 -0.44977474 0.9574038 -0.15292491 -0.48327535 0.8392861 -0.3457767 -0.040888734 0.77201533 -0.12397674	Malonaldehyde is a dialdehyde that is propane substituted by two oxo groups at the terminal carbon atoms respectively. A biomarker of oxidative damage to lipids caused by smoking, it exists in vivo mainly in the enol form. It has a role as a biomarker.
51665994	3.758241 6.032058 0.9494922 -4.674638 -0.84335303 -6.459903 -3.5928488 3.5650656 -2.7190156 5.917091 4.409978 -6.6560225 -2.2802172 1.8233526 -0.4745687 -0.94666016 2.4816926 1.4357442 -10.435073 2.7958696 -5.5872855 -7.921501 -3.2582605 -8.971784 -4.340864 7.493183 3.356906 10.245563 -1.8761809 -5.700446 -0.43334338 -5.5794926 -0.95243204 6.4412684 10.535051 3.7454119 -2.6099699 9.352956 -3.5436065 4.4787426 -4.2035637 -5.1953745 2.0099745 -0.48215938 -7.663766 1.2259966 -0.9669881 2.945348 -1.1773229 7.38562 5.828426 0.49271676 7.0686026 3.341248 5.352272 -3.292572 1.5503988 1.6381202 -1.0130689 -2.566665 2.271175 -8.622839 1.5415297 10.251177 1.8682431 -2.4647539 1.7148107 0.26453382 2.923967 -6.863119 1.0406396 2.4149709 -6.6104198 2.2235227 -0.4090906 -0.13076022 -4.3877926 7.6185617 2.4001994 1.7773299 -5.3997164 -4.051593 1.4889683 5.60833 2.5591848 -2.6858256 3.397768 1.7961068 8.627834 -5.301839 1.6813474 3.9724028 4.5441155 -2.0962043 -1.8302025 0.9697688 0.45636675 -0.0004945174 1.364051 -0.1239554 4.4396496 1.1113622 -7.1053214 -3.1274192 -1.1304076 4.5088716 -2.5254345 0.030924931 1.9686062 7.8673515 -5.5394034 0.54319066 -5.5306864 -1.8704163 3.9621801 -2.7923446 -1.6780343 5.222522 6.55461 6.840951 9.823735 1.516435 -4.0506377 -1.1551459 4.0239167 -13.75156 8.034294 9.932636 -5.9198184 6.7336135 8.328206 -3.1341946 -7.420492 4.298885 9.596 -1.0545986 4.2250376 1.5843192 12.448532 4.339526 -4.5684967 -0.28133553 0.67342484 5.92377 9.506396 -10.481605 -3.9610732 9.139562 -7.173567 2.624769 2.0915644 1.2163128 -10.1727 0.55626124 -2.1533608 2.1339374 8.514396 8.34651 12.864333 -3.6393554 -14.063423 2.2934086 -4.006648 -5.7704144 3.8108041 -1.8900007 8.154519 7.472573 -6.9773574 4.521282 2.3108284 7.703095 0.73439497 1.465781 -1.4067823 0.22585654 10.292076 7.6149287 -5.8384523 -6.4035144 1.4071598 1.7891067 -7.0356774 1.4864448 5.996347 1.290428 -1.2952338 -1.8047268 3.9138002 6.624274 3.6830149 11.346585 -0.93801486 -0.64188373 -1.0365404 5.706183 3.569486 5.5999556 3.7023113 2.3257105 -1.7217181 -0.3251541 4.2505784 4.9928813 3.888986 -3.828288 0.612121 -2.1477385 1.196326 2.0675902 -0.16029198 0.82514966 1.1348429 -7.7134266 1.0497226 -0.27951944 -3.2191563 -5.1241317 4.2605777 -5.1380033 -1.1775596 3.3029978 -3.9140232 5.8954086 -13.256988 -1.4057696 -6.307672 1.4692072 -3.8371823 3.140057 3.7544007 0.4461615 -2.07803 -3.3199365 1.5723795 -0.010446919 11.343365 -1.1978781 -5.1029835 -3.975941 -1.4784967 -2.000839 -0.4220945 -0.68956965 4.88614 1.7874707 -1.0330627 0.4018996 -3.2612138 3.504414 8.07421 1.8418931 -3.5664625 4.2727556 3.242249 -0.8294447 8.392841 -6.5482097 -7.082542 -2.4155812 0.9626738 -5.6291094 -1.0496414 -1.685821 2.6327353 1.6954262 3.542747 -5.0053434 7.947076 -2.8217995 -4.1877856 -0.44043356 1.5239604 1.2077017 4.6825085 8.935901 -0.6421276 -4.122111 3.235361 -3.332569 -4.3926916 0.3865285 -0.8984349 -1.7575366 7.227794 -1.156145 -1.8261607 -3.317021 7.3705406 3.5780127 4.788042 -0.47279328 10.299257 -2.0240734 1.1573148 -10.185485 3.3722184 -0.44947708 4.522717 5.5831356	13,14-dihydroprostaglandin F2alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydroprostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydroprostaglandin F2alpha.
17755248	11.171774 17.014025 -5.0471673 0.37614104 -3.2696872 -19.00576 -16.827988 -1.3677244 7.1155453 12.457869 7.2551675 -5.4874005 -11.369007 24.6537 1.5649297 -2.0136306 18.625067 -5.0160313 -32.89955 18.365164 -13.44747 -20.163738 -26.506634 -3.3503644 -20.701197 4.5240545 -0.19365351 23.594923 -0.083618596 -6.8692436 7.1478915 -2.3064258 2.5755134 16.758953 28.779003 -7.1227574 -3.8609655 13.579899 -8.934624 -8.895515 -14.3370495 9.107022 14.5526 4.842466 -4.9966288 -14.728902 5.876266 -4.913484 -3.5288315 18.904882 12.810707 -8.83716 13.162125 0.59779716 10.155478 11.123828 -3.2513044 11.760858 -7.9783535 -0.7464752 12.397869 -11.258019 -5.877122 25.870668 -7.2683325 -4.973498 7.567412 12.510085 7.261221 -9.830754 -3.344383 6.7031755 -7.468183 1.5814669 10.299682 -7.3211393 -14.298687 22.396399 6.695177 12.6577835 -16.835732 -5.1227565 2.0426939 12.523195 4.103032 -13.085867 9.111095 -8.3490715 21.999882 -10.053137 2.0048385 1.5935764 -7.894263 5.9406996 -11.562644 1.7677891 2.1505706 -3.7296367 -1.1575207 -5.836894 7.5071297 -11.316 -22.643667 -0.35602278 18.71949 12.293495 -6.1202292 -9.278527 -7.575925 9.555983 -9.403044 2.6489806 10.288512 -0.8651821 20.959124 -15.959576 -5.883174 0.27953827 20.36489 12.048558 5.5239196 7.75347 -15.449487 -9.225953 18.522533 -28.135374 26.998028 4.6199937 -14.382423 15.408459 4.6542783 4.9065666 -22.697828 19.471035 30.910152 0.15975589 13.037594 7.0257077 12.095992 19.413767 -4.5449424 -6.340893 2.8788693 11.660103 12.854509 -3.4035635 -12.282716 22.872837 -18.735456 0.71488965 3.6045265 2.0260985 -13.440022 4.821995 4.994815 -2.0431583 20.402939 13.714935 12.999868 -10.369816 -23.99159 0.67245656 -16.02205 -6.792303 -7.606562 -6.770575 31.45299 11.763103 -14.030077 -7.9056478 -1.3305478 8.076828 8.560009 -3.5262713 -9.221121 -0.5469785 10.8493185 19.23242 -0.11307831 7.938662 -9.830887 11.418121 -15.985004 -0.38486072 10.069177 -1.9873068 0.5203566 -8.573371 12.720057 1.4201074 13.446228 10.054272 3.947777 -0.48941475 -0.61096907 7.635548 9.98496 -0.91247284 8.206654 8.379972 5.2421336 -7.0768843 10.360027 22.53407 15.376766 2.617073 1.0511346 -6.419363 2.7727568 10.425775 4.238124 -6.721863 -10.958657 -13.0332155 -3.4904525 12.322153 6.317905 -9.871233 -1.2248623 -6.172042 3.3479924 -12.98957 -3.1191564 8.732368 -10.303288 -15.316274 -14.699806 -3.2872586 0.047751456 10.571497 1.0215235 -1.9795961 14.27936 4.9881344 2.644383 5.629794 14.209874 3.786275 -12.027908 -15.873683 -5.7467504 -14.21643 -11.989827 -0.74175024 4.2824454 -2.1165488 5.9558535 -3.3569608 -6.642272 -14.331477 11.979118 8.7608595 -3.3203685 8.261768 6.316566 15.01812 12.340924 -19.205002 -8.380094 2.111605 -14.845363 0.0691428 -3.5935802 -3.020302 -10.618987 -11.825239 5.1059537 -4.587178 14.946698 5.591201 -4.4890957 -3.2426898 -1.9874567 4.9084835 24.226936 3.7297258 3.924465 -6.1040754 -2.4475799 -3.7104797 -19.336283 -11.283469 -3.1548438 10.494581 7.484437 -20.367973 -23.196667 -8.055608 20.74013 3.9786596 4.1474276 -9.534967 33.61714 -2.2979653 -1.7748768 -27.067806 3.7056465 -9.834408 0.63301766 15.106105	Eribulin mesylate is a methanesulfonate salt obtained by reaction of eribulin with one equivalent of methanesulfonic acid. A fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It contains an eribulin(1+).
91828271	2.8154397 3.4018614 1.5606049 -2.8668258 -3.5096216 -5.552095 -2.009282 1.7644976 -3.5988097 4.002584 4.7270455 -2.3466287 2.616388 -0.6242899 0.21459424 -3.6508698 2.049911 0.70916045 -4.461146 2.53318 -2.3462956 -3.9615805 -1.9158028 -5.3498087 -2.855605 1.5900073 3.4277108 5.3126264 -2.0660582 -4.730405 -3.4773378 -2.8178287 -0.04079757 2.819903 4.8175797 3.1906695 0.5490411 2.7635643 1.3548061 5.6621537 -1.5441273 -1.245969 1.1428839 0.1984096 -2.1915221 3.172762 0.20461538 -0.71779776 -2.6739016 -1.199661 5.164522 1.4996724 2.0723066 3.7881045 1.8388432 0.35402358 -0.13833457 -0.581072 0.110487714 -1.1507362 1.8918767 -2.1373324 -1.4317567 2.466856 -1.4414626 1.9414837 2.2666204 0.33177537 2.5945086 -3.431674 4.570301 1.9646034 -4.702807 -1.9802821 -3.3064904 -1.457166 -3.8232062 1.0044096 0.5895746 2.0292745 -1.6745137 -3.0386891 -0.727222 2.7621646 1.4414012 -1.4433222 -3.507531 1.9473536 0.57226706 -0.01638123 0.14130075 1.3724933 1.3577188 1.7713795 -2.2842197 0.87740767 0.67649335 -1.7638749 -2.6204197 -0.2791441 2.9560766 -1.9154136 -2.9066887 -2.5419436 -2.9244013 0.3964285 -1.8180525 -0.78712076 1.2662549 2.1674657 -0.49505916 -0.004245937 -4.40199 -1.9751208 0.46211463 -0.23451518 -0.31804097 2.0031073 2.2430987 3.4271781 4.549586 -2.3961647 1.3435991 -1.0353696 1.546351 -4.511967 3.8535173 4.4979935 -1.2545393 1.8338094 2.59251 -1.3788848 -3.829034 1.5102592 3.2504666 0.4284948 0.46206272 -1.6221117 7.2226343 1.4246117 -0.11075594 0.21305877 0.37942797 3.7415414 4.78643 -6.8604946 -1.6682011 2.9915967 0.059810802 -0.104949355 -1.0286187 -0.5741963 -3.949246 -0.38883266 2.131297 -0.23378837 2.2179425 2.2937891 4.2112174 -0.4298126 -6.1322427 3.2845142 0.76259214 -2.4220245 1.6290959 -3.3541455 3.3336027 4.217575 -2.7974105 1.3781165 -0.71932876 2.8920207 1.0371654 1.5801566 0.020079993 0.39338323 4.5021505 2.6585486 0.4225034 -2.3618147 3.734223 -0.77168334 -4.4648457 0.041163266 0.8243495 -0.1713435 -4.668479 0.6451752 0.47792116 1.7441831 4.148143 4.7839684 2.0582232 -0.797481 -1.3960898 3.0402422 4.736753 0.4589991 1.735644 -0.6801889 -2.422203 0.49169654 0.826657 2.7365892 -0.9887334 -1.8922092 2.9651787 -1.3402559 3.1639574 0.82923746 -0.3976766 1.3726962 1.9103057 -1.8261263 5.052176 -2.4401343 -2.1174643 -4.1881123 3.1459167 0.69619876 0.06437198 3.4120488 -3.7542007 2.4296365 -5.6710835 0.9869098 -0.8172296 1.2780167 -1.9130139 1.1012669 0.890651 2.3347373 -1.2954422 -1.5588596 1.5804352 -1.1777241 2.1107163 -2.9501996 -2.6894262 -2.5469942 0.829293 -0.004886225 -1.6026698 -1.6886032 0.8787519 -0.65071344 -1.1096681 1.9066309 -2.5432742 1.4622555 4.4892626 1.549333 -1.2326716 1.2442006 -0.13633162 -1.11152 4.123533 -1.032326 -1.113164 -3.011888 1.8745253 -4.1574793 -0.5403502 -1.9344243 -1.449246 1.8965989 3.2229514 0.009022165 3.1393352 -1.9965719 -2.4683154 1.5021915 4.026195 4.2538385 0.21248302 2.1203308 0.77478945 0.7495946 -1.3251883 -1.437993 -3.6913743 2.9415352 -1.0732187 -1.6793649 1.6753745 0.62001914 1.0385642 -0.34383982 1.6879759 1.7160187 6.370103 0.6125348 1.2031891 -0.7577206 -0.31405368 -1.471809 -0.502311 1.2997532 4.860975 1.7030933	(2Z,4Z)-2-hydroxyhepta-2,4-dienedioate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-hydroxyhepta-2,4-diene-1,7-dioic acid; major species at pH 7.3. It is a conjugate base of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioic acid. It is a tautomer of a (4Z)-2-oxohept-4-enedioate.
3082239	2.1856594 9.472384 -2.7474637 -1.5257647 2.605072 -8.652259 -0.6797161 5.3116474 -1.3035525 4.940411 5.859079 -7.9130425 -0.16974556 -0.14803427 -0.9959777 -2.4524531 1.6645974 -0.5193047 -12.766569 6.789672 -6.0240984 -5.272828 -6.378157 -4.3726535 -5.616796 2.0804935 -0.61792547 4.3035603 -5.1483545 -5.801314 -1.280776 1.1526659 1.6889069 5.6233315 5.99864 2.287153 -1.9520876 6.0382185 0.70270354 1.9327046 -5.107239 2.2197974 -4.7855616 -2.3380146 -8.962491 0.9961777 1.9722091 -1.166751 -3.2940776 1.1717824 6.1714425 0.01222223 1.5305821 3.171761 6.3830085 -1.716962 -1.3633763 -0.3375184 -4.632267 -5.614382 1.7896556 -5.0835266 7.1956234 7.8046865 -3.2185462 3.612205 3.0928788 1.214324 1.6206473 2.9737377 3.0217488 4.8711114 -10.053241 2.6428416 -1.6010678 0.21343796 -5.7981935 2.287957 0.91817236 5.888363 -4.221811 -4.6160793 -3.915893 3.4083862 -0.6629611 -2.783378 3.9857652 4.693575 7.3090568 -1.3908226 -2.3768885 0.36530212 0.45480385 1.9547966 -3.9088697 0.6639949 5.6985908 -5.1360483 2.6174128 2.4510958 6.767427 5.1055307 -5.677675 -2.5382564 -1.2141707 -3.5323763 1.9353144 -0.50434476 1.2443503 6.5072484 -5.9696703 -1.5382998 -4.8528595 1.4537755 4.803078 -1.235819 0.31699735 -0.5392816 2.4642081 4.006314 3.9788725 -0.27519572 -11.081066 0.109394014 2.0407574 -5.432045 10.001863 8.239239 -0.3033126 5.2135363 6.7310266 0.8782674 -4.574478 6.708265 7.9898305 -2.738075 2.976636 0.76147807 11.240476 2.3033705 -0.49499568 -1.079787 0.83313346 4.177716 11.216657 -8.428609 -3.1052742 11.768708 -8.472698 2.384523 6.725525 0.97412187 -6.284076 -0.25366098 -1.4857656 4.8173475 8.821721 8.97743 7.8046393 -2.6981995 -6.24776 -0.19476147 -7.818431 -2.0010657 4.4191236 -5.913941 12.533605 3.0224612 -4.6566215 -1.0737853 1.771561 5.1588345 4.8007016 -1.8585175 -1.097007 -3.2450275 13.339373 4.4964867 -1.9612044 -5.7721176 0.57996434 -1.6056281 -4.999468 -2.0050268 6.5363855 3.6482086 1.2264767 -3.0842953 3.6177146 0.6476387 7.9604383 7.649308 3.612299 -3.4200575 -4.395733 4.2398076 3.267635 0.36561272 -1.4549743 -2.5771487 -8.591609 -4.956259 4.6094413 5.2893395 2.9177923 0.54693055 1.1899774 1.6964588 4.827453 6.1848736 0.40684482 1.4286913 -0.3346883 -0.74821943 0.8391522 2.9803693 -3.4655066 3.2453523 8.606869 0.4929155 -3.9040976 -1.6440854 -2.635853 4.0031075 -8.302882 -1.886314 -4.4563136 -1.1221628 -4.001637 1.9367436 -0.8117682 4.7191124 -5.415354 -0.636447 -1.1609441 1.9674001 5.642377 -2.2713428 -1.7140228 -2.4949481 3.1281977 0.21539567 0.47538918 -1.8864788 3.5792353 -3.3095603 -0.80715436 -2.5828705 1.6410832 2.5322554 4.375792 1.3126491 0.40028906 2.847157 -0.5734973 4.1279454 1.6405216 -9.212625 -0.40402487 0.7393631 0.81554854 -4.489047 -0.44561127 -2.4784396 5.8736863 -1.8837619 3.8355184 1.9660047 2.6122096 -3.8097856 -3.6892006 3.4323206 5.431235 -4.065307 6.2588444 4.5073957 -1.7927953 -6.191361 0.4857406 1.3478584 1.3920872 -6.116712 -3.4162333 -1.884275 5.8698654 -5.560653 3.3991961 -1.2659227 1.8061918 -2.468911 5.463703 -5.7892866 3.3984594 -3.3825202 1.7566317 -4.31735 -3.0603979 3.8946004 4.9433117 4.5244	N-phospho-L-lombricine is a phosphoramide consisting of L-lombricine having a phospho group attached to the guanidine. It derives from a L-lombricine. It is a conjugate acid of a N-phosphonato-L-lombricine(2-). It is an enantiomer of a N-phospho-D-lombricine.
72193677	-3.7353845 4.9780383 -1.3804203 -2.95479 -0.3771131 -15.190922 -4.48802 2.5197737 4.1531034 0.83589333 7.4264035 -10.973402 -3.5373073 15.592301 9.321519 0.10985543 7.279581 -2.9235568 -21.001057 9.157166 -7.00882 -12.31354 -3.2071695 -7.908612 -0.6101794 0.30580044 -0.130465 10.252747 -2.4449418 -3.558663 0.82719004 -1.7053639 5.3394165 6.8941407 7.3652396 4.480672 -1.2354324 4.451551 1.127023 -2.4870915 -4.712412 2.3597155 -2.5253713 -7.6453753 1.9866242 -2.1152172 8.503975 -1.9577619 2.631692 15.457431 8.735034 -0.5042427 5.239749 4.9159074 2.3202658 3.5522468 -7.3129067 -0.7479998 -3.7538369 -2.3787916 -2.448862 -6.499647 -1.2480917 3.7924254 -2.6263323 -1.8898282 3.7368836 4.25664 -3.0588558 3.0743227 4.5659027 0.14468773 -3.976509 1.8939203 -2.7604506 -7.4928856 -12.184374 15.747404 9.032416 9.303069 -1.761137 -6.9772887 -0.94486624 1.0132726 3.489576 -2.5219886 2.3220136 -1.9139453 13.981138 -6.355242 -2.0543916 -8.975814 -1.2875493 0.28240603 1.833626 0.94872344 3.9982622 1.5731864 -5.7635674 0.12985627 3.267673 -9.41783 -12.17655 -2.3888474 10.297026 2.7921703 -1.7649097 -2.331972 2.7353354 -1.5486517 -7.3894176 -0.8129179 -2.025431 -0.562215 12.805873 -7.6851034 -1.2241727 -0.638752 7.126726 10.699325 7.167798 2.2030632 -10.073886 -4.1557913 10.202491 -12.798396 9.75013 8.921575 -10.806247 4.002046 3.0425928 2.7913446 -12.637032 3.9025548 18.790297 7.245363 -0.7494817 -5.2264442 9.004039 12.4451885 -6.3344116 -3.5511181 -1.901278 7.9608994 17.555006 -9.584225 -3.4056535 4.61342 -9.637668 -0.1821936 11.2987 -2.5884798 -18.97507 4.7048817 -4.954098 4.688334 12.216709 4.5034485 4.2397537 -10.651263 -7.5175924 1.2129356 -4.07077 -4.96822 12.353043 -3.5224652 20.43782 6.597148 -3.7326021 -5.240053 1.7258437 6.767611 9.348368 -3.9288862 -0.015908707 -0.041679338 8.632612 5.0271454 -5.61244 3.8031824 0.49727952 -2.4273243 -13.777297 -3.5855598 4.657629 -3.802073 -4.8959703 2.2872212 0.67202306 2.209909 7.872484 1.1643803 1.9091495 2.7572837 -7.1054792 1.3292319 5.5025487 -1.2570312 -1.9643462 -2.5645537 2.4456778 -8.986519 4.4055533 7.0094223 0.18767823 -1.2281799 -2.2598195 -3.2213206 4.4535127 3.3034482 -0.35129035 5.100823 -2.9015872 -0.55940783 2.6778665 4.1190534 -1.6451716 5.2535405 -0.53701174 -6.655456 1.0333906 -9.744349 -5.3221216 0.62931895 -8.49946 -5.294373 5.681651 -1.8812706 3.1331317 -4.2427583 4.8785434 10.415429 4.2546268 -1.9610325 -4.5378585 -1.8761891 1.2628582 1.429406 -4.574667 -6.0932536 -0.8751903 -7.219406 -5.886661 -0.44264427 6.852316 -1.1033896 3.667637 -3.1912894 -3.6531878 0.76221097 2.9605694 7.927364 1.3057094 3.6465046 -2.1529512 1.9539301 3.3290586 -11.153602 0.03183661 -4.715226 -2.4085765 -7.2260323 -4.9944305 5.37633 -8.0185795 -0.7887587 2.4510329 1.4195193 4.2087555 5.3366385 5.8591094 -3.6603386 -2.3055604 12.212911 14.8561125 3.6378012 5.2545824 3.1903453 4.570796 -0.24050188 -9.345526 -7.7484636 -4.444115 7.49997 9.939341 -8.42785 -0.07378936 -0.5274944 12.338022 3.9880772 1.430462 -1.3592116 13.699869 -3.7975159 2.740534 -10.08466 2.0854204 -4.7118464 4.7645454 4.7698894	Quercetin 3-O-alpha-L-rhamnofuranoside is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is an alpha-L-rhamnofuranoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside.
91825580	5.6561537 12.01086 3.5904064 -12.417394 2.9063008 -10.798891 -5.3019795 10.153315 -9.924239 7.8435874 13.311865 -12.808467 3.2301755 -2.725918 -1.1298321 -6.9126782 0.36267442 9.9793 -19.44241 1.75399 -10.031618 -8.106168 -2.2063549 -20.722841 -7.5647707 12.856358 2.2884083 15.666765 -10.252949 -10.1350355 1.905897 -7.847101 -1.8110236 10.794089 15.565757 11.364972 -6.1471515 22.07137 -4.4206834 10.324905 -3.2032351 -14.783081 -2.4708035 -4.6042857 -18.122215 1.5971056 -2.4755254 4.9749913 -2.51104 9.806254 13.849759 7.140777 11.601997 10.027331 9.457467 -12.478243 1.6889712 -0.39410096 -0.37136734 -8.467826 -1.4587153 -18.727842 4.4333158 23.041742 9.088881 1.7928144 0.19106884 -2.997242 7.22303 -5.0866523 0.73908496 -1.5402067 -10.646946 9.332907 -3.3427758 3.1115465 -4.9372787 10.9808035 3.270594 3.4012294 -11.255772 -2.5864 1.6331104 13.088023 2.0792127 -1.4972241 6.332098 4.3616915 21.668837 -11.142476 3.792358 9.087851 11.174876 -3.2726443 -0.23503621 -0.48904642 4.087576 -0.09212529 9.109742 11.929261 10.663421 8.752094 -10.233022 -2.2236981 -13.368165 7.0277286 1.781497 3.1350522 7.714421 15.921566 -10.617516 6.1312194 -15.448363 -3.7511034 2.8565946 -1.402603 -6.552947 7.5087085 11.193942 16.922777 21.492727 6.1974154 -11.507813 0.87151706 9.847095 -26.991367 14.801829 21.227465 -0.8520957 13.602987 19.80602 -10.017803 -8.277774 8.385216 14.780981 -6.8709292 8.723401 2.9944518 24.12375 1.2904658 -9.054643 1.796815 2.340112 9.817461 19.794533 -27.536259 -8.321533 20.194315 -16.848825 1.6935638 5.6687484 -0.98472667 -15.108741 5.485189 -8.552697 6.118901 9.614454 19.1488 26.573477 -3.65196 -18.157806 5.6264167 -10.997732 -12.412583 14.193979 1.133832 11.667128 15.005383 -9.311832 11.113146 6.7749696 17.332748 -0.94001734 0.726269 -5.2207146 -1.122411 25.734236 9.516534 -18.261993 -20.58716 0.93195087 3.1017647 -9.068151 2.6412165 14.036088 8.468727 -2.316695 -1.277977 9.175012 14.177002 4.599165 22.694473 -3.0095859 -3.6941366 0.45314848 4.9982677 4.366013 10.135241 7.3048806 2.0622914 -10.349916 -1.7057618 7.6741796 5.496731 4.6386676 -10.781913 0.80508 -0.59981054 3.0897527 1.6447046 -5.827146 -0.34827387 8.784201 -15.50303 1.0130982 -1.1472514 -9.705244 -2.8090847 16.28337 -6.4424224 -7.378711 10.773743 -8.278833 8.91619 -29.587631 3.1512256 -10.725032 0.43677706 -10.976578 12.462259 0.949339 3.7726202 -8.744811 -6.977385 1.7599106 -1.3456804 18.699903 -1.4254168 -9.414258 -1.6915185 -1.9035333 -4.740678 5.845576 -5.6168737 7.7941403 6.8899384 0.7681832 -5.258229 -6.2339 15.070756 11.348781 -0.73110396 -0.93011326 4.8374343 3.5027182 -6.3000093 11.770659 -12.646939 -12.27929 -6.845271 4.031015 -9.72186 -3.1371222 -7.2216797 10.15976 -0.21333586 5.0039306 -9.753289 13.743328 -7.306859 -8.287131 -5.516672 2.0153208 0.8605093 2.8922153 21.559717 -6.614187 -7.3522 12.650527 -6.555357 -7.4828815 0.21452223 -6.3447833 -1.4662527 16.141361 6.567267 2.5416982 -2.7560294 12.18263 10.222869 13.783634 2.174694 10.623342 -2.6562748 5.9924746 -10.026403 6.2833366 2.0084188 7.305122 8.072803	N-oleoylsphingosine 1-phosphate is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a N-oleoylsphingosine 1-phosphate(2-).
3739	-1.2873614 2.0191739 -0.26307356 -18.854813 -2.224863 -10.26383 0.22433588 10.516093 -4.018565 -1.4475827 4.8898582 -8.556455 0.46072555 4.0564322 5.492573 -8.376928 5.613152 1.0340306 -16.590712 13.209873 -8.772373 -18.412062 -8.855859 -12.466099 5.620898 3.1066566 4.2642164 4.6088533 -2.3122303 -7.0417423 3.8210585 -5.9964533 4.553498 4.6730127 1.3073143 10.674168 1.841501 7.6552677 2.025537 7.7169757 -8.080379 -5.6569133 -4.3233824 -7.880128 4.656455 5.9840393 8.576213 -4.1301837 -7.5340247 11.912598 13.919311 5.1375985 5.2776475 14.545914 1.7661526 2.9821339 2.5400195 0.60800517 -2.9055805 -3.5191796 3.4837914 -6.089706 1.479197 1.2155538 -5.4620457 10.033447 5.541666 0.031646565 -4.4484158 9.277294 7.8717523 -2.3929713 -13.620392 -5.349414 -12.823094 -6.368831 -4.2019243 1.5244615 13.321946 10.756177 -10.365033 -4.355901 -4.9515724 1.1984122 9.920772 -3.16009 1.1876031 4.6649714 10.692368 2.640625 -4.5721545 1.7105141 -3.6840727 7.5097036 0.8121717 7.351927 6.622464 1.7740809 -7.5282426 6.752988 10.601588 -6.599988 -11.741021 -5.780841 -4.3126926 -4.188233 -1.7759849 -0.09323132 0.8360189 2.5758283 -4.9575567 -0.36566585 -6.9992394 4.78841 2.8261366 -4.6412754 5.6156125 6.9015718 1.3877081 11.948896 7.8952937 -6.22132 -6.3950334 -0.33174175 7.407028 -6.8933086 9.65372 7.100688 -5.7062535 1.3400795 14.580141 1.3500426 -18.401617 12.491906 16.460567 6.7504263 -3.2763627 -8.378874 19.138086 8.129099 -5.016881 -3.0471551 -5.977756 4.0072036 15.789169 -22.293192 -2.7549531 8.75297 -8.314728 1.5396028 5.5302377 -3.5043566 -15.194495 3.6131654 -3.4540057 -2.3175735 17.926523 3.2128005 -1.39755 -5.4223237 -7.738585 0.011683345 -8.632222 -6.009884 11.541418 -12.0162735 15.838952 8.105065 -4.7311893 -1.2274518 2.4703946 4.15121 11.454177 -6.7094426 -0.14474303 -1.5575854 14.723755 4.699639 -12.938869 -2.874686 10.327468 -3.296343 -6.474498 4.0649676 4.411517 -1.3741063 -7.7678833 13.6897955 -1.2254071 2.976093 7.435407 3.210217 0.17175831 -0.47324303 -11.351439 -7.6240377 0.44260722 0.025622249 1.6496038 -3.0006313 -5.8525968 -16.544353 4.4693127 5.2622204 -9.461243 -5.8378677 1.4768744 2.1832767 1.8751733 5.9195137 -1.3910155 11.7045145 4.6797323 9.471581 10.148327 -2.5739694 -12.81096 4.1577425 3.2289531 2.0300236 4.751752 6.701907 -14.084878 8.233433 -12.841507 -0.8211495 9.534731 0.33769715 3.0122452 -3.7683716 2.0405705 12.049363 -4.9726686 -7.893172 2.0792873 -0.28457642 -0.14841977 1.0815582 -4.014436 1.729858 4.0787067 -3.7367206 -7.767967 -4.1401806 10.8137665 -1.8002267 7.1533885 -0.22239804 -8.333616 4.598249 4.2185764 11.0898075 8.112432 1.0210707 -12.410688 -5.766262 10.807962 -11.595102 14.077667 -7.7015967 -4.8657355 -11.980665 6.4322844 -0.5976816 -2.1416624 2.4056616 8.472742 5.4077616 8.694459 -2.3668604 7.2488585 0.7995823 5.4168553 13.387022 11.479499 -4.0706205 -1.9215956 2.786211 0.07160351 1.3969498 -12.061939 -0.9124013 -8.567803 3.4169679 11.842228 -3.7784145 6.081471 4.7181306 7.1927834 -1.4449995 12.355945 -7.4706674 9.027136 -6.1421013 0.57284755 -11.901885 4.8702374 2.9627833 12.294559 7.969774	Adipiodone is an organoiodine compound that is 3-amino-2,4,6-triiodobenzoic acid in which one of the amino hydrogens is substituted by a 6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl group. It is a water-soluble radiographic contrast media for cholecystography and intravenous cholangiography. It has a role as a radioopaque medium. It is an organoiodine compound, a member of benzoic acids and a secondary carboxamide. It is a conjugate acid of an adipiodone(2-).
6951458	-0.6840015 3.2010286 0.6330423 -3.0750515 -1.6689934 -5.6022234 -3.3892107 1.1361939 -4.04661 1.7040737 4.3311625 -3.5105298 0.27356634 0.69318247 -0.044983953 -1.761873 -2.6028028 0.28925824 -3.5350568 1.7781134 -5.5827036 -1.8890083 -1.6387883 -3.7162545 -0.55803835 0.6422868 0.03064984 2.846545 -0.28157002 -3.71587 -1.105664 -4.2848186 -0.24016407 1.4651933 1.4907064 2.2496033 1.0260369 1.1361321 -0.55894804 3.2428174 -2.8329113 -1.0287205 0.9966247 -1.147615 -2.5120335 -0.36912218 3.4515772 -0.8108981 -2.0279248 1.8280395 6.276383 0.38742536 1.354653 1.0558614 -0.6294801 -0.9278521 1.0106517 -2.1394036 -3.123014 0.42215627 -0.43819848 -0.6661475 0.80137116 2.1831129 -1.1015538 2.3905199 0.46321666 -0.15829381 -0.1755391 0.26120886 -0.3764217 4.164995 -2.6405666 -1.0397363 -2.4991925 -0.46659222 -2.5033882 1.8260448 0.54870224 4.9990926 0.25932583 -2.0889525 0.413953 1.2689753 -0.8734095 -3.0407434 1.8648369 0.3854377 2.7932546 1.8748825 -0.8614684 -3.328435 -1.2170657 1.225297 -1.7670729 2.7513952 -0.9124869 0.45710325 -4.7903705 -0.8298548 -0.16496608 -1.0792222 -2.3684247 -2.3283257 0.5906881 -0.8795596 -0.6135859 -2.2438195 -0.18399024 0.41324642 -0.768965 -5.038324 -3.3969681 -0.23898745 3.9079251 -1.5951163 2.7329733 0.722372 1.2759643 1.8186326 1.3898449 -0.8153315 -3.3682923 -0.77472836 3.062302 -3.7677512 3.2663727 4.967401 0.98410815 -1.6396034 4.323448 0.22904387 -4.4418087 0.82237947 1.6399357 1.3105036 -1.4853758 -3.1832619 2.0962307 -0.46853292 -1.425386 -0.30606812 0.8641594 3.4799457 6.2980146 -3.795169 1.0292326 0.99226415 -1.5745878 0.93634814 3.059852 -2.260501 -7.424547 0.39751315 1.3321352 -0.4425803 2.0906844 -0.04600209 0.33521175 -3.1602447 -1.1348903 0.5403589 -1.0070301 -3.3102171 1.2096997 -2.9520981 5.3195033 1.643601 -2.4337976 -0.34921628 -1.3638533 0.7655247 2.0996149 -0.17649698 1.8414727 -2.966356 3.6063907 0.85471725 -3.6715496 -4.4214563 5.448839 0.76926 -2.8788095 0.27796656 1.7713141 0.047085956 -4.521376 2.2941997 0.3142944 1.9176941 4.3780446 2.2777545 -0.4745325 -2.6803336 -4.2020855 -0.91331303 2.1952891 1.3401368 0.16170576 -0.22609651 -1.3770411 -2.7700534 1.5605353 2.6022453 0.6108155 -0.16931196 2.0451233 -0.8664767 3.540168 2.0308697 0.04750693 1.4982914 -0.4503225 1.4388361 1.9991384 0.9208315 -3.177348 1.2161161 0.58036137 -1.0388093 1.633864 -2.4261184 -2.4428499 -1.4529281 -5.9937716 0.13328323 2.0692139 -0.88808745 -2.3772817 1.2963483 0.8750433 5.8432684 -0.28087148 -1.0527425 1.7103186 -1.3268058 -0.5082856 -0.63771385 0.848181 0.054638907 0.93791413 -0.953626 -1.3831179 -0.5858958 0.22604112 -2.393373 -0.7008821 1.0673438 -4.264609 1.7307347 2.1850975 3.986662 1.5343446 0.9277928 -1.959806 0.2918716 2.53574 -3.1035848 1.640472 -1.4750167 -0.08522549 -0.89404345 -1.6878341 0.7612336 -1.874653 0.5339407 -0.2111687 0.79727066 3.096396 1.1581877 0.29525682 -1.1302645 0.97226965 4.5390415 6.5316586 -2.6307323 3.121847 2.2602594 -2.0547228 -1.8085773 -3.613771 -3.3525727 -4.2909164 3.206466 3.8719985 -0.42170537 1.0689517 0.39902967 2.6150398 -0.46846226 4.4799333 1.813199 3.2395098 -4.0794744 -0.39498287 -3.6854465 -1.3396746 0.36006886 2.0130916 1.7889357	(2S,3S)-beta-methylphenylalanine zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of (2S,3S)-beta-methylphenylalanine; major species at pH 7.3. It is a tautomer of a (2S,3S)-beta-methylphenylalanine.
11399041	-2.944107 6.907534 -3.3083096 -5.073999 1.6187077 -18.025827 -6.1769695 2.5235686 0.43297213 3.6448293 11.387347 -13.219103 0.8805567 20.305756 14.613572 4.4392424 12.126566 -0.5748001 -23.492485 10.234973 -6.5678163 -14.621626 0.19950643 -11.156817 1.8835553 2.1302438 2.1336727 17.028193 -2.0785553 -1.2356393 1.8548069 -4.130817 9.375476 10.047174 4.665706 2.795999 2.3007371 4.310763 -0.54198897 -7.1316547 -7.7459073 3.0392995 0.5007216 -11.378867 4.840859 -6.5838327 13.968654 -6.953751 4.429002 18.788671 10.993272 -1.338125 7.962405 4.6888022 0.027887657 7.1170425 -16.291338 -2.6466575 -4.8051853 -3.030745 -4.5040245 -6.27541 -4.107849 5.558735 -0.63930815 -7.1108317 4.3856754 6.0037427 -3.7169797 5.553288 6.9380293 -0.76025474 -0.9353501 2.3021383 -1.4961216 -11.320676 -15.100989 21.157589 15.900604 9.83631 3.2496727 -8.335742 -1.1911224 -1.871365 3.0319111 -5.2599726 -0.12291005 -7.2186046 19.6121 -7.323391 0.19995332 -12.028275 -2.1659665 0.54739517 2.1664345 3.998966 4.166027 3.4857402 -9.662129 -2.1683145 5.366483 -16.076155 -17.612764 -2.511025 14.673277 4.2431736 -4.0682735 -5.5657864 5.037687 -5.328814 -9.660786 -2.182638 -0.9997249 -1.0483998 17.716768 -11.892523 1.1854035 -4.259811 6.280292 13.3956375 8.884893 1.5648376 -11.937762 -5.734562 15.996893 -16.164974 10.341151 10.832624 -12.234875 6.4635134 1.7878788 3.3482583 -16.978683 -0.9742262 23.353706 12.865556 -1.9777615 -6.801614 9.29844 15.328798 -7.21523 -3.242524 -0.7951183 8.824529 20.192694 -13.201395 -3.912991 3.0696187 -15.515147 3.6156237 15.801729 -4.271992 -27.896082 6.555605 -6.6571956 5.953823 16.74712 2.64793 -1.3791308 -15.700206 -9.158029 1.255815 -1.3586844 -6.660033 12.301609 -4.5687547 25.855099 9.045924 -6.295846 -12.389458 -2.7376819 5.9665713 14.264932 -4.538187 2.4873273 -1.6485593 6.4363213 4.459764 -6.588257 10.869627 4.558153 -3.916693 -20.937649 -7.5010796 7.1586523 -6.0284023 -6.38727 0.12081934 -0.15792912 4.556788 7.302217 0.3433307 2.4794471 3.0071082 -14.371099 2.008267 9.531444 -5.8103337 -2.4731457 -1.6496834 7.190142 -16.052408 6.8848453 8.487084 0.14380367 -3.54235 -3.8254573 -4.726526 8.996354 5.719411 -1.0313616 10.081949 -2.26351 -6.170458 4.1400847 3.6309302 -0.8362298 6.181994 -0.2867803 -9.25155 6.356669 -16.385805 -8.242333 0.5331251 -11.081234 -8.113364 6.813205 -4.1488094 2.2336752 -7.8084188 12.363645 13.731438 7.1104827 -0.64791346 -8.399873 -0.41537157 -4.1674733 3.273277 -2.1498735 -9.670469 -0.22128828 -12.126108 -10.89149 0.9787444 6.3649964 -2.2388685 1.2654763 -2.1360898 -2.2623808 1.4169924 4.128962 16.01909 1.5078948 6.91738 -3.9053519 1.1399375 4.624157 -16.032368 -1.363232 -5.5421476 -3.231855 -9.793802 -7.7078824 4.605525 -15.600138 0.06768121 1.8817346 2.4067657 3.5389361 10.126569 6.090315 -5.933441 -1.3179282 18.205637 16.1439 -2.1673763 8.437957 9.008317 5.662844 0.5742709 -18.389318 -11.239159 -8.264497 10.533564 13.178174 -14.045707 1.6879641 -2.8239865 16.385426 4.4219146 -0.837114 -1.4114043 16.227518 -1.2536445 3.1396716 -13.051323 8.478308 -10.428876 6.585532 7.3174753	(-)-epicatechin-(4alpha->8)-(-)-epicatechin is a proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin.
5165230	-2.33454 4.523455 -1.0499554 -3.4051268 -0.65401655 -6.974743 -2.2243893 2.1688678 -3.5675545 0.12780142 2.7054088 -5.10415 1.9999568 2.8884304 2.0781236 -2.2056098 1.498576 0.92614216 -7.4313707 4.8171716 -6.408983 -3.8893132 -0.29577994 -6.0600424 -1.5881891 -0.45810235 1.0892537 5.0691247 -2.7872872 -4.5482445 -1.4461204 -2.947218 2.0844731 3.78649 2.2129188 4.8698826 0.66204655 3.4565592 -1.3967658 5.0437517 -1.4451656 0.6857378 0.22936493 -2.7560902 -4.6024227 -1.7513509 4.5745544 0.31754658 -1.238721 4.4019036 5.4110117 1.9371095 2.5572064 3.4571013 0.8425313 -1.5430107 0.4692649 -2.6900883 -2.7413554 -1.6485554 -1.822623 -1.8374479 2.3920856 3.054185 -3.8875475 3.4691937 0.4728396 2.1420155 -0.15654358 0.71382564 -0.93437517 5.6068482 -4.4280353 -1.5700302 -2.0078518 -1.0426391 -4.853644 2.4091134 2.5661676 8.259398 -0.45178628 -1.5665687 -0.73360085 3.828579 -0.16637737 -2.0623317 1.2985438 0.32190546 5.408196 -0.75303835 -1.2943703 -1.9956955 -1.167144 3.1775825 -0.32202786 3.084712 -0.625131 0.9906037 -7.105715 -0.3925388 -1.3892432 -1.6781087 -4.614615 -3.2747488 2.7683616 -2.263668 -0.71083105 -3.4961088 -0.79933715 3.2890377 -1.6406493 -6.3799148 -5.5997467 -0.40068236 3.6182547 -3.7752218 4.8891535 3.578165 1.344519 6.363789 1.7258291 -0.7329212 -4.775988 -0.23750176 5.938865 -6.1572566 6.6712093 6.676075 1.0998546 2.4374583 8.650017 -0.20604691 -7.1287313 3.5231175 5.9967637 1.0977149 -2.9387257 -4.109387 6.31901 4.1044765 -3.7150593 -0.7077607 -0.34370047 5.116725 8.847637 -7.6957107 -1.2707394 1.1677136 -5.5357003 1.7204692 4.405878 -2.774348 -10.463184 2.149698 -0.49225128 -1.4853953 4.6720753 0.38928825 4.057476 -6.4159265 -3.3035145 0.88295436 -2.7039192 -5.787049 2.1866362 -5.0778527 7.8656087 3.4595876 -2.7549343 -1.2009082 -3.0298426 2.2907424 4.209329 0.28758886 1.2530771 -3.9163706 5.1296473 4.0479727 -6.388317 -6.1837306 8.717368 -1.5215017 -3.4568853 1.5256703 5.8787193 0.6415029 -5.770595 3.6306608 -0.3666335 2.3930807 8.475546 1.8833843 1.1241357 -4.041076 -3.1390226 -1.0473348 3.9731932 1.442069 -0.46809936 -2.3161654 -1.0017506 -6.1791806 2.7324882 2.4173265 -1.9016829 0.4497776 3.460811 0.3642796 5.1804476 3.7171812 0.43592924 3.891121 0.7385822 0.15572038 5.164586 2.2627583 -5.3846507 1.0295221 0.78868294 -1.7630997 0.4751648 -2.4944396 -4.7033854 -0.8977265 -8.378862 1.0390378 1.430175 -0.019083187 -1.3891985 0.041376807 1.1554054 5.3844237 -1.8517102 -2.367054 0.5097887 0.13889574 0.6733465 0.12854621 -0.11819198 0.26803723 1.4681678 -1.8864933 -1.7947211 -0.68277353 0.5193587 -3.3659286 0.57462806 -0.028752012 -3.9031043 2.4827962 4.263067 3.8981552 0.27201825 0.28054905 -4.869087 -0.28349465 4.725342 -3.8423867 1.6963029 -2.8758266 -0.45684043 -3.7321117 -4.620493 2.647832 -3.7813432 0.26751137 0.7683259 1.4897795 2.2855935 -0.59058845 0.7560932 -1.0858886 0.98771906 7.443043 8.323052 -3.3139503 2.2272143 2.7597466 -1.9975603 -2.658228 -5.3550544 -3.253318 -3.33761 5.205998 4.429416 -2.9490962 2.6176395 0.8531225 4.8027563 -2.0987132 6.6568766 -0.12356698 5.8514323 -4.7281814 -0.84353113 -4.156643 -0.20157397 0.23633301 2.6368682 2.8272414	N-(indole-3-acetyl)valine is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of valine. It has a role as a plant metabolite. It is an indoleacetic acid amide conjugate and a valine derivative. It derives from an indole-3-acetic acid.
71464537	0.27791432 2.564554 0.72375506 -5.759651 1.8652385 -7.3163843 -1.4266956 3.6721776 -3.8674066 2.3439515 4.51937 -7.1815023 0.74134886 0.63907313 -1.1859782 -4.6422496 -1.3998951 2.0247765 -10.529446 1.9256995 -4.372243 -6.308761 -0.51835203 -7.9916177 -2.936922 5.695954 0.68936425 8.637699 -3.8002758 -8.039135 -1.4598427 -6.421959 -0.76489115 4.862075 4.7218437 5.9075136 -3.4117427 12.669011 0.7231446 8.902218 -4.549542 -4.045175 -1.6351148 -1.7470868 -10.815588 1.0590267 0.56009036 0.98350286 -1.0226567 3.6784713 6.8715096 1.3705372 6.0764027 2.9619908 6.339372 -4.1437263 2.4542186 -0.9519544 -0.9917121 -3.3203268 0.28006122 -8.172929 2.7953427 7.705547 0.047110744 2.336894 1.9768195 -0.010326557 4.318881 -3.285046 0.8936964 3.283391 -5.7800035 4.0345764 -2.0949228 -0.16828915 -5.3419485 2.6134148 1.2473322 4.8267484 -4.692346 -3.1352892 -1.9362144 4.9123473 2.8257256 -1.83756 1.8911514 4.634208 7.022496 -2.1348429 -1.6067472 3.988803 4.3018937 0.9464526 -1.6224852 1.322133 3.3178375 -0.2883795 1.9331086 2.9691324 3.8372698 0.96655196 -3.1725934 -2.5972784 -9.460845 1.8909292 -1.3066328 -3.2681968 3.3043344 8.2588 -5.3654013 1.3973638 -8.702985 -1.0259839 2.3229449 3.6502416 1.0134397 3.8342159 2.9643865 5.65205 8.627887 -0.050807495 -4.72995 -1.0985308 1.5054684 -14.088878 8.96821 11.617749 -0.07391805 5.1502132 8.375863 -4.863432 -4.65266 2.7582433 5.1649194 0.5964474 2.3184845 1.2911167 14.185286 0.7135941 -5.6324906 1.3345227 0.30619323 4.7909436 10.859963 -12.110221 -1.6996913 7.6772428 -5.843483 1.2259823 3.084625 -0.6883858 -10.736739 1.4276296 -3.3056817 3.994185 5.4036837 7.87501 12.970194 -1.3023413 -9.5764 4.98575 -3.6999052 -7.3901024 4.776043 -3.703825 5.5773993 8.730035 -3.4069817 6.3467107 4.7821836 7.861879 0.9606179 4.274736 -0.4188552 -0.15462627 14.136845 4.880248 -8.570695 -10.256304 4.4155817 -0.021136 -5.8475137 -1.9653856 6.2193213 3.0664072 -7.8188443 3.329692 2.7895675 7.230267 8.61662 12.436453 -0.06548939 -2.4340606 -2.0013735 0.21625014 2.654065 6.8561726 3.6201465 -0.12559259 -7.439802 -1.0194707 2.6924753 3.0591607 2.2254088 -3.3482406 2.7461846 0.56680834 3.4289806 3.1002584 -2.892286 0.18159932 1.661859 -5.3930974 1.101758 -0.126784 -6.152737 -1.1205072 8.330658 -1.3835177 -1.7370354 6.3662477 -5.6251354 4.1313915 -13.052819 -0.2995412 -3.5719178 2.9176586 -4.4070897 4.041424 4.3675833 3.6058354 -5.8882403 -6.173662 3.9669948 1.9062802 9.728177 -0.628816 -5.159987 0.2960356 -0.23631619 0.35846457 1.3343598 -2.041379 3.054698 -1.0912428 0.26094323 0.6023146 -3.567726 2.8861122 5.5086737 3.0575562 -2.095085 1.129465 0.18312106 -0.871093 6.879217 -3.9825664 -3.3949718 -4.391306 3.7170424 -7.0360403 0.67554355 -3.8594255 5.251648 2.0893412 1.2127991 -4.9594626 6.134565 -3.2936103 -5.5739813 -0.45364782 6.232366 6.5280085 3.6355758 6.549778 -2.2187948 -3.5511394 0.9276702 -5.7296014 -4.9898005 -0.2703786 -1.2593809 -1.3379921 5.4471283 2.4945056 3.5564854 -2.3429637 4.0279994 0.34656245 10.854109 2.7649426 5.58093 -3.0876586 2.2963676 -9.191053 0.82764274 2.698225 6.2694 5.3969674	O-sebacoylcarnitine is an O-acylcarnitine having sebacoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
6438497	2.2887228 6.101055 0.33373192 -5.886887 -0.83448136 -4.712993 -4.0366106 4.0276794 -5.791669 4.1991587 5.658949 -6.1692686 2.3974793 0.46441367 0.2886405 -3.419416 1.9765015 4.4718943 -9.941344 1.3639213 -3.105185 -3.3293393 -0.048629135 -9.977269 -3.545103 5.7545137 2.004325 9.167587 -5.056505 -5.457925 0.36393508 -4.172889 -1.1140454 5.8803353 8.304708 6.274945 -2.1569235 9.044836 -2.1162057 5.4432044 -0.74194795 -6.3507767 -0.2890143 -1.4211702 -8.652776 1.6183846 -1.5905242 2.1391468 -1.6904159 4.357072 5.896527 3.6342833 5.359087 5.361712 2.2418747 -5.140673 0.10179332 -0.048771337 1.5287504 -4.262967 -0.48509273 -8.831072 0.45346552 10.23498 3.496078 0.6067537 1.0386693 -0.72850484 3.5558 -4.6478076 2.583374 0.2173625 -4.477866 3.0108576 -1.7548938 1.3804443 -2.7119958 5.6611986 2.5584598 1.6422396 -4.841456 -1.0477254 1.8221897 7.350029 1.3383064 -1.4443582 -0.17147806 1.0810794 9.413096 -5.906552 1.8289562 3.680589 5.777025 -1.2540237 0.31351095 0.10103276 -0.062321596 0.09464308 2.3700285 3.8565197 4.3823166 1.7614676 -4.6771755 -2.1407113 -5.730577 4.731922 -1.1899624 1.7756175 3.1534808 6.3792872 -4.8546095 2.249723 -9.078946 -3.1300192 -0.4919462 -0.20648986 -3.9516046 5.008435 4.6067896 8.79212 9.980122 2.305869 -1.7060411 0.66768235 4.831884 -13.252374 6.644872 9.920543 -2.4524984 5.312869 9.025885 -5.423626 -3.422903 1.683947 6.1375446 -3.8330235 2.7682705 1.4783653 11.779411 0.83415866 -3.809453 1.2726754 1.561836 4.9032984 7.94322 -13.4997225 -4.4546065 7.6821766 -7.020635 0.35209787 0.2645337 -1.9880499 -8.35414 3.2009902 -2.9298077 1.4382226 2.828237 8.55621 12.102386 -1.9639927 -8.917677 4.3927946 -2.298703 -5.7112713 6.1906705 0.63341147 4.4335794 7.282528 -3.4926434 5.3736005 1.6248543 8.020952 -0.7537247 1.3845847 -2.621464 0.80042505 11.411955 4.065956 -8.008833 -8.467656 0.95483357 0.9038025 -5.982551 1.1274791 6.7760515 3.9027214 -3.424968 -0.9938216 4.112317 6.9972444 2.8970442 10.413211 -0.84001034 -2.2693956 1.2219868 3.1815329 4.0124083 4.4457874 4.928349 1.0348269 -2.8997865 0.9390723 2.1816528 1.53534 1.7537191 -4.9921494 0.80255395 -2.033841 2.5537844 -0.67517626 -2.152668 1.3113177 5.065277 -8.09114 2.6608233 -2.375381 -3.5288734 -3.9052036 6.643488 -3.3202295 -2.6889498 6.135427 -4.133628 4.7370944 -14.447199 2.82867 -5.4512672 1.2623805 -4.9032416 5.772215 1.7392874 1.4148556 -2.383069 -3.9011827 2.0693989 -1.1065553 8.163989 -1.5745277 -5.6001253 -3.0963163 -2.499549 -2.125694 2.218392 -2.213518 2.3994184 2.9789352 -0.47746998 -1.6461897 -4.685856 7.201257 6.749242 0.06263444 -1.4186695 2.9352295 2.3943114 -4.011893 7.7364454 -3.7894397 -6.3128915 -3.9649549 2.9510758 -4.640078 -2.6845534 -3.5301661 2.9287767 2.0441134 4.216087 -4.5264893 6.334281 -2.8917303 -3.7438726 -2.7628858 0.65046084 2.3686762 0.15483157 9.9115095 -2.0587192 -0.747514 5.098812 -4.215425 -5.9479127 2.7737331 -1.4759333 0.003556192 7.271989 4.268302 0.04257518 -1.8131335 6.5800953 5.812243 6.0035214 1.4817641 5.1068554 -1.7144567 1.8639786 -4.4398704 3.52096 0.4194498 2.600457 2.9986641	(9Z,12Z)-11-hydroxyoctadecadienoic acid is a HODE that is linoleic acid carrying a single hydroxy substituent at position 11. It is a HODE and a secondary allylic alcohol. It derives from a linoleic acid. It is a conjugate acid of a (9Z,12Z)-11-hydroxyoctadecadienoate.
91972239	9.567171 10.766706 3.8867998 -21.033958 9.765467 -11.760897 -8.903709 20.377266 -18.876406 11.582867 14.550958 -34.116947 -0.0045862496 -9.415214 -8.428519 -9.661663 -8.063237 18.978582 -28.228941 -4.0092373 -19.665792 -13.611698 -3.117006 -45.217255 -8.582923 34.918446 1.2273233 29.93995 -17.81247 -16.741716 6.125436 -15.832452 -3.1491277 18.339203 21.972967 15.142096 -23.86047 48.002296 -11.771745 23.060987 -10.826711 -32.924595 0.40609276 -4.0330553 -32.19387 -2.1048422 -10.711491 10.473655 -1.1313514 22.545313 19.964964 10.313139 18.410597 17.04656 16.801453 -24.093185 5.572671 -2.0183582 2.4686182 -8.997558 -6.9900155 -37.192852 2.608898 44.237617 23.96193 -3.2784567 -4.0541153 -2.641924 9.659741 -10.75158 -3.3203936 -7.714241 -13.413475 19.800833 -2.8725383 -1.3081069 -1.0494306 19.825209 4.3794146 3.1532762 -23.94587 -6.708492 2.7978556 24.266918 7.1519337 -2.8585422 14.734159 7.9894023 41.419712 -22.112755 12.162631 24.468657 20.42714 -7.979263 1.2531235 -2.2638335 0.53744674 -0.9919091 16.928135 25.743107 17.986925 17.02539 -19.186752 -1.1558769 -24.773949 20.072254 4.099251 6.906795 12.142188 34.881912 -14.909677 19.75573 -24.606415 -4.514258 8.660261 -6.245552 -1.2884353 12.92678 22.113785 33.731686 37.53722 16.945948 -28.38945 -1.7623945 11.641409 -48.407246 23.79732 35.07456 3.5475817 19.36626 39.662186 -24.871344 -13.819687 13.882168 23.221115 -8.87219 21.81833 12.709466 43.45019 -5.077708 -24.805202 3.9997303 3.372631 17.597904 34.950665 -44.88876 -17.662098 36.59154 -25.422108 5.8521667 9.806317 -0.20387106 -21.938904 7.0100765 -18.593876 12.40518 22.937782 33.636475 47.83587 -0.028845761 -33.35005 7.2204943 -21.59368 -26.463259 22.901014 5.44058 19.0287 32.41087 -14.07626 24.640057 10.722794 28.296669 -6.110193 2.0539155 -10.202528 -3.691318 41.697227 19.675125 -43.67224 -44.958614 3.5792909 5.977331 -15.633451 4.119357 26.709366 14.47679 -3.8777611 -0.40620345 21.803612 32.42494 6.695594 42.056763 -11.98538 -2.265099 -3.4087896 7.5762796 -1.5577619 24.968927 19.389027 6.1174884 -23.077805 -3.4197967 12.384595 11.416442 8.0148 -29.816397 2.36698 1.7042912 -1.9513241 1.4059324 -11.295174 -4.7494073 18.770689 -32.71941 1.2672571 -4.2882214 -25.66474 -7.191408 26.460985 -15.929091 -9.83534 14.725531 -17.806755 15.75077 -60.48922 4.355267 -19.981916 -0.780045 -23.503305 27.854221 -1.0839016 3.9435852 -19.843924 -11.900896 0.35357082 1.1065938 37.979633 3.6137593 -12.598567 5.189808 -6.296724 -14.640805 9.079423 -5.764937 10.999478 11.933899 9.470115 -9.564277 -12.400138 22.82465 21.104595 -3.434502 -7.089277 13.078903 4.0742517 -7.3713264 19.83308 -29.493402 -27.29899 -13.741454 3.041277 -19.866203 -2.220734 -14.089721 15.966765 -0.5730425 1.3388987 -27.627537 27.095007 -10.838008 -20.526407 -14.648311 0.60505426 5.1607857 3.7900946 34.526752 -15.353594 -18.798168 22.431166 -17.492214 -18.214184 -9.212833 -10.231271 -9.801525 29.508074 8.438933 2.5532997 -2.2799659 24.103445 20.190626 23.822453 4.612734 22.047728 -0.0208086 9.920123 -26.809864 22.216194 -5.17131 15.133812 20.488688	(2R)-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid is a C76 mycolic acid having a C50 meromycolic chain and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a 2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate.
3045381	-3.124988 5.621127 -3.3864202 0.019833855 -2.2934968 -5.585025 -10.261178 -1.3692372 -2.6455963 4.2523046 10.743216 -12.428117 0.27490586 19.635185 6.9041724 0.2666583 8.939028 2.3128371 -13.33147 10.66498 -4.1078167 -0.6914038 -2.1613657 -9.702817 -2.263199 3.7775297 -4.044778 16.87548 -2.534795 -3.8941014 5.651281 -1.98854 4.191414 10.144604 3.193088 3.2668343 -1.6673156 7.7323446 -1.5179803 -3.5849047 -2.6590314 1.4662656 0.32577723 -8.768006 4.430956 -9.666708 8.021376 -11.036373 4.0061088 3.8692703 6.203879 -6.50359 5.797388 4.3324876 -0.3051259 3.30406 -3.2316313 -3.385936 -5.1273813 -4.089742 -6.8533735 -1.9683253 -6.1704135 10.662243 2.2860584 -6.2132244 0.66441417 0.07479545 0.002028972 3.5024362 1.8290852 0.19932657 -0.7709782 1.7200953 0.15658912 -4.4216633 -7.4135065 14.754787 13.933084 11.206214 -2.4327195 -5.191745 -2.024826 4.455672 4.1451936 -4.350275 -2.0255976 -5.504748 19.323347 -7.8969536 -2.743793 -2.2223153 -0.93012196 -1.8489959 0.36488804 5.230295 -1.2020915 0.08138208 1.5139143 1.6227441 -0.09057249 -11.882039 -9.362768 -1.6568985 1.9918067 6.528279 0.19783144 -11.577127 0.8150258 7.6742887 -6.06856 -1.7844163 -6.25103 -3.478102 11.368657 -4.143801 0.9947209 2.6468234 2.7047968 6.894149 6.714093 2.1372657 -4.453223 1.6577158 11.302801 -16.136086 12.838485 7.709496 -5.1208515 8.391639 7.421163 -1.6481378 -14.188335 3.5351696 13.984321 6.402373 2.841774 2.2205317 5.461709 9.191393 -9.860568 -1.2133006 -1.9444996 3.2915142 6.7216406 -8.743994 -5.5576797 3.2545443 -7.2413635 5.1615334 6.6079288 -4.7288537 -14.874788 3.587552 -4.2036734 3.2095797 8.126774 -0.6245087 5.5235615 -7.666228 -9.29894 0.29952624 -9.999602 -4.1667385 8.089157 -6.4961977 10.594787 10.575961 -3.550358 -1.7589866 1.4993106 1.9576662 5.886808 -1.7319947 3.7468016 -3.8197703 2.6890101 8.364876 -10.720356 0.9606707 6.419653 1.2954134 -7.6552286 -3.6387067 7.8539476 -4.1639647 -6.233339 6.1699905 -0.14317629 5.341185 3.8627615 -1.608142 3.62852 -0.15486002 -5.0691237 0.5391878 2.2667189 -4.152388 2.350856 1.4162028 7.950746 -6.1436524 5.520352 2.9583375 3.7978868 1.3514422 -2.4006453 -0.77019316 1.6002424 4.7829976 -3.159441 6.1298223 3.9295068 -3.415793 7.4316115 1.3152119 -0.741882 3.7230866 -1.7595737 -0.5366677 8.195982 -10.723348 -6.7301064 -0.4832983 -9.836752 -6.6061125 7.097286 -4.599717 -1.1468259 -4.814686 4.718578 9.508113 0.90038276 -4.905913 -0.31176856 5.724045 -1.4329454 2.2544608 -1.5794294 -1.2189995 -1.021432 -9.519485 -5.5525713 -0.87170446 -2.253667 -2.1509955 7.170248 1.0460268 -4.0986342 0.44908452 2.9112782 6.4961405 10.161244 2.1192024 -5.038572 -2.401979 4.4016805 -9.331957 0.62537026 -6.974989 -1.9769199 -5.367199 -6.247255 4.15367 -9.071883 -0.99583924 -2.8095715 -0.56701845 2.4711337 6.1696177 -0.17111556 -6.5897684 1.6855774 11.933727 13.724471 -6.9666166 1.7020924 3.8914592 0.23253521 -5.959398 -17.933283 -9.4451475 -12.601181 5.7876625 9.153226 -6.339502 5.7603874 -0.7758389 8.249943 0.5670924 0.64180523 0.71207166 13.756413 -5.091078 4.2932982 -8.670168 1.0426805 -2.4961202 4.1330857 9.600142	Ivabradine hydrochloride is a hydrochloride obtained by combining ivabradine with one molar equivalent of hydrochloric acid. Used to treat patients with angina who have intolerance to beta blockers and/or heart failure. It has a role as a cardiotonic drug. It contains an ivabradine(1+).
7408549	3.25403 3.3596523 1.2132038 -5.6827917 -0.88465077 -5.5254726 -2.4955382 3.266666 -2.2571118 2.7366798 4.2677574 -3.468924 -0.4132759 -3.3837593 -2.1285052 -2.8938928 1.7046441 1.1561705 -1.4135362 3.5515206 -5.6233974 -2.4706035 -6.2470746 -6.038604 -1.6743335 2.9493477 4.0486045 4.43753 -2.5141315 -3.249646 -0.28229576 -2.2314835 -0.23242044 4.584317 3.565226 1.0999687 1.2024295 3.8267663 1.1414256 4.686193 -4.5596995 -2.1337795 2.1618361 1.5639946 -3.7045178 1.5928683 1.5041405 -0.91690993 -2.4306414 1.9646726 5.108798 0.5686748 1.5706805 1.677965 2.1598592 -0.06912582 2.4975064 0.5509841 -2.5122755 -0.77449286 2.1821892 -1.3789567 1.2358584 2.2188807 -2.292697 1.6095464 0.8162818 0.578737 1.7362932 0.6402934 0.5317755 3.2868176 -3.5203912 -0.8427482 -1.9584105 -2.395669 -3.1051764 1.0866787 1.2270737 3.6324155 -5.1384196 -5.813207 -2.4835968 4.4470644 3.6382518 -4.613866 0.31101376 2.7247329 4.3601937 -0.83059317 0.01686989 0.7094754 -1.6902524 4.3525715 -3.3099124 2.008645 -0.28464335 -1.7925023 -2.030719 -0.31324413 1.9240028 -1.6783476 -4.593924 -1.5262133 0.06682014 -0.9085411 -3.2240727 -3.9641447 -1.613309 5.1156235 -3.0959072 -0.9345281 -0.7476452 2.5280306 5.1968565 -3.3604689 0.37403446 0.91476196 2.6072109 3.2709117 2.8470619 -1.3762631 -2.844862 -1.1308348 2.2026455 -5.610351 6.9536986 4.4366283 0.6653933 3.1870635 4.1197257 1.0153034 -5.241301 5.0100703 4.6998253 0.48059446 2.5534432 0.8678969 7.6947694 1.8319381 -0.069583 -2.020977 3.051404 5.1126423 4.2420363 -4.3709173 -1.2582914 6.583041 -2.1316376 1.2411146 1.0735182 1.2944288 -1.2629893 -1.980814 -0.20283738 -0.17114127 5.014382 2.6239622 4.3173385 -1.3266709 -7.728461 -0.3727253 -4.9295597 -3.3714652 -0.94555664 -7.29449 6.9582033 2.7174292 -5.2824745 0.80228287 -2.561209 0.45164073 2.9487326 0.14741017 0.81673896 -1.4930615 2.5358245 5.667301 -3.7873545 -3.752586 4.6790543 1.1699448 -2.8833609 2.253714 2.392686 -0.3124031 -0.73965913 0.24766631 0.6281575 4.2491627 5.782424 4.13756 1.9271208 -1.5032228 -5.10627 1.0906903 1.5964684 1.5430639 1.3916974 0.68682957 -1.8771133 -1.1298833 1.7688854 4.543396 -0.87004656 0.6646033 3.6270924 3.226994 0.68314916 5.991707 0.79913694 -1.4566255 -0.5876327 -0.60004026 2.8365314 0.89967275 -3.8619108 -4.355603 -0.08040693 1.5949248 3.493673 1.7655576 -3.0918028 -0.014281403 -3.0547216 -1.5421093 -1.3012705 0.72279996 -5.107977 2.4155426 -2.5271661 -0.03961069 -3.9038627 -1.3534508 3.0601466 2.5502188 2.832396 0.20857008 0.71865666 1.0626894 2.5929885 -1.016456 -3.5985637 -0.2469732 -1.237685 -3.2478123 -0.20421043 2.4678004 -4.481492 1.1824284 7.3252764 2.4113529 0.91495395 0.6760832 -1.7045507 1.9486463 4.143192 -5.237382 1.7803249 -2.641328 -0.44920495 -3.00372 -0.5807383 -0.24688467 -0.84641737 -0.4514003 -0.0149737 1.7155766 5.7576537 -0.43320787 -2.0173068 1.8281476 3.3545861 3.6491473 5.604809 -3.076201 -1.7594261 -3.43789 -4.9295926 -1.5679277 -3.5889637 -0.4656586 -2.1218789 -1.735163 3.0904005 -2.2972023 -0.49842742 -0.8035598 3.0149093 -1.8352752 6.94227 -2.111987 4.797785 -0.95389134 -1.0010833 -7.143443 -0.10121372 -1.2473165 3.4474206 2.8745282	Gly-Gly-Pro zwitterion is a tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Pro. Major microspecies at pH 7.3. It is a tautomer of a Gly-Gly-Pro.
61778	-0.7115936 0.14931351 -0.4327045 0.018046975 0.20894024 -3.4284468 -0.70101714 0.8907802 0.41470346 1.0445582 2.354098 -1.5132638 -1.5482283 0.97626936 1.6470346 -1.872241 -0.7402617 -0.65005124 -3.1345937 1.5182607 -2.8065772 -1.2260747 -0.4278369 -0.87031114 -0.06691187 -0.78436255 -0.06412296 0.52180284 -2.3041532 -0.24018055 -1.4618633 -0.4070286 -0.16723394 2.1720474 0.3342108 1.3043884 -0.87662345 1.4150206 -0.6737875 -0.77522755 -0.4747854 -0.25555488 1.0599846 1.4485496 -1.4263002 0.50193787 1.8995388 -0.9683715 -1.4749306 1.7702388 0.6565691 1.00999 2.2139187 1.4234902 -0.6202132 2.0199952 -2.0090544 0.6686609 -0.9645149 -1.075448 1.42842 -0.038788315 -0.07838582 -0.7085231 -2.0962436 0.40426546 0.8287058 0.49893504 0.53493667 0.33288822 1.0512729 -0.8129531 -0.0030734614 -0.4846333 -1.0953362 -1.7770455 -1.8765094 1.7614796 2.221374 2.1552052 1.1104171 -1.5220245 -1.071169 0.6030814 -0.062196158 -0.6473563 -1.7414836 1.449193 1.2733619 0.5420305 0.036382943 -0.31408674 -2.1345675 0.70812994 -0.05109397 0.4892059 3.0418425 -1.0518572 -0.73969257 1.1075298 -1.910469 0.4122585 -1.984422 0.8302414 0.33906397 -0.09573769 -1.3071699 -0.94380957 0.9651852 0.010431646 -4.081959 0.21365488 1.1082436 -1.1621616 1.0738568 0.4050777 0.50673664 0.45569777 -0.9322659 2.9479196 2.1493237 -0.21822587 -2.1097767 -2.3920794 1.0360689 -0.09515375 2.0660856 -0.7239584 0.095545985 0.8433153 0.3979488 -0.6921136 -0.016978413 1.2783822 0.3859833 -0.13910976 2.7839947 -1.4826607 0.81663805 0.7884552 -1.5753409 -0.040938873 0.21348071 -0.4457181 3.0949173 0.16701695 -1.6586953 1.7655748 0.28206384 -0.4259971 1.7376773 -1.7833447 0.95757306 -1.6978278 -0.11108074 0.41884235 1.181688 -0.8557378 0.5790951 0.3753881 -0.11709139 0.24325305 -1.7513618 1.4992163 0.47247976 -1.167213 1.6239945 -0.2843715 -1.68625 -0.524811 2.0466158 0.99692565 1.6450264 -0.30191156 -0.18649425 0.83897614 2.4063096 2.5547688 0.30152994 -0.28290164 -0.55621827 2.5830371 -1.3135968 0.19041595 0.39418036 0.97088575 0.35098067 0.5529082 0.9461677 0.27433348 1.804666 2.1712282 1.4882344 1.3200991 -1.039742 -1.240876 2.1998067 0.38741234 -0.82328093 -0.55061036 -1.2902323 -3.0718029 2.654513 2.4236362 0.5072959 1.1371217 -0.3809211 0.63589835 1.1608605 2.2303357 -1.7096925 0.3061199 -0.88244545 0.5492704 1.0399991 -0.24594328 0.50385654 -1.0191125 -1.459836 -0.5757245 -1.2451192 -0.5208529 -1.6890681 0.9976395 -0.066948764 -2.2731905 0.5218745 1.2427534 0.90381444 0.24338183 0.11828214 2.275045 -0.0675686 1.4113457 -0.13161156 -0.14394304 1.0677017 0.110616386 -1.6382753 -0.70769405 0.48720407 -1.0601171 -0.8404225 0.24047303 -0.32765839 0.6725537 2.1291616 -0.6824366 -0.7134305 -0.44971335 -0.12360646 1.4857198 0.8124554 0.23780671 -1.5188005 -0.3472169 0.353175 -1.3633206 0.38328505 -0.44470066 0.68497443 -0.855423 1.2174475 1.049189 -0.26851982 -1.635084 0.09833272 1.2849228 0.11181347 1.6477969 0.64664006 -0.6552944 0.46665817 2.8757234 2.6010988 0.25558448 1.1354878 -0.95051223 1.3262078 -0.9207375 -1.4433521 -0.87387836 -1.1165634 1.6672819 3.6034503 -2.4100022 1.9349095 -0.47232544 2.5372787 0.95215845 3.274498 -1.6459559 2.3364055 -0.88388383 -0.38482293 -1.2098577 -0.75297797 0.4499983 2.572966 0.72483736	Hydrogensulfate is a sulfur oxoanion. It is a conjugate base of a sulfuric acid. It is a conjugate acid of a sulfate.
5879	6.892513 4.2562485 -1.9306873 -1.3999977 -3.3002422 -4.164521 -4.6488094 -1.1654257 2.5544074 6.9655867 6.599806 -4.671904 -1.7185999 9.902273 1.2206926 1.6607131 11.009459 -1.8351005 -7.418843 6.0655174 -5.3382845 -6.7081113 -7.478912 0.08875826 -7.716503 1.3563887 0.40908042 13.308526 -0.07119523 -4.8613343 1.2974591 3.1548493 -0.85569227 5.2307444 10.118164 -1.0205824 -1.5101963 3.7858303 -4.2183375 -0.24341528 -5.947117 2.109653 10.789987 -0.27986717 -0.22242925 -2.3070662 3.2833414 -2.0677564 -2.7486682 4.503133 4.6572266 -4.26213 4.233313 -1.8163509 1.5466256 7.0070634 0.024256263 6.30041 -1.7186311 0.64766186 6.1697745 -5.0272646 -3.5482678 8.999576 -3.710385 -2.6737244 1.5357943 4.7728305 2.1899514 -3.6121094 -5.2655616 1.864232 -3.3909009 -0.6572709 5.447707 -6.0751166 -1.509556 8.778916 4.0602474 3.9294589 -3.1200397 -2.5236552 -1.0472451 7.5058146 2.1292987 -6.9966645 4.087288 -4.610684 10.929286 -5.6933703 5.455105 -1.8132263 -4.4912505 2.581934 -3.1586876 4.829567 -2.351067 0.28050858 -3.9116356 -1.7738472 0.22911537 -9.283305 -8.010983 1.0039394 7.4044814 4.13678 -7.627043 -7.785641 -6.4997396 7.8748426 -8.323749 2.8911638 7.4336257 -0.11824337 7.4597836 -5.9550757 -0.26868156 -1.272168 5.0876064 6.4265075 2.2103364 2.9870648 -4.2414007 -3.17474 7.723994 -9.072035 8.547938 2.9285736 -4.23699 7.962391 2.4572153 2.1622157 -8.923368 2.2345872 7.5213366 2.353634 6.7696767 3.8546882 5.9239955 7.4934163 -5.3925295 0.56570834 1.1378796 4.440022 -0.680975 -1.2137657 -6.443645 5.902744 -3.4613063 0.16589925 -3.0358324 -0.99401975 -4.8305554 1.4513023 3.8449419 -2.5150716 5.5386887 2.7968154 5.123334 -3.5639822 -6.1463623 1.0685655 -7.8257947 -2.7510862 -11.079442 -2.766927 8.0078535 1.4749469 -3.8490953 -3.4012725 -1.581943 2.4247813 1.275629 0.8516871 -2.9288836 -2.1983662 -1.221255 7.3089886 -1.268287 4.600719 -3.014652 5.6998887 -6.592843 0.34819797 4.7287593 -0.47921625 -0.41065815 -1.2648305 2.1572294 2.0919847 7.0897684 5.7677226 5.559112 -6.1909432 1.9530056 3.2515912 5.9994 -0.42243397 1.701459 3.4011643 4.504784 0.911065 5.417791 5.9774714 5.505948 6.343399 2.649606 -0.68410605 0.6274605 5.6732874 0.3247468 -1.3680758 -4.750952 -4.6430283 2.6366487 2.9049568 1.8999351 -5.0694695 -2.7393155 1.2073742 5.3836374 -6.771014 -3.1639256 0.08075655 2.2811642 -7.5233574 -3.1990814 -0.32349157 0.14680636 4.6176353 -1.3494376 -2.2878375 5.221425 0.51901966 0.5677988 3.715654 3.4105904 1.3285172 -0.12548977 -7.497124 -5.825713 -3.0806084 -4.4419537 2.3024783 -5.884401 -1.0555273 0.032444343 5.612583 -1.5111411 -5.1036925 2.6204515 0.856823 -1.9580815 2.4844074 -0.5790117 7.845397 5.4399233 -4.1840153 1.1324133 1.5340989 -6.5029063 2.1829765 -4.7306647 0.3278545 -6.400597 -5.333295 0.82132334 -3.1260037 5.3160496 0.020756334 -1.6071889 -1.3391708 -4.008973 5.956326 7.1668 -1.1161485 -1.9482712 -3.214668 -3.0892384 -7.407294 -8.143682 -5.1328797 1.11009 1.0828524 -0.697864 -8.20551 -11.153569 -1.6577355 9.476582 3.640244 0.48361367 -3.0573156 11.380216 0.95836186 -3.05164 -9.365569 1.8359817 -3.2970326 1.0309947 5.0693827	Androsterone is an androstanoid that is 5alpha-androstane having a hydroxy substituent at the 3alpha-position and an oxo group at the 17-position. It is a metabolite of dehydroepiandrosterone. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 3alpha-hydroxy steroid, a 17-oxo steroid, an androstanoid and a C19-steroid. It derives from a hydride of a 5alpha-androstane.
3955599	-0.393084 0.46421358 0.8845138 -0.6154496 0.8012176 -2.892908 -1.0550591 1.9298176 -0.564408 2.5554001 3.1410232 -2.5614974 -1.8059237 1.2446276 1.444183 -3.2996001 -1.2158315 -0.7135302 -2.962352 1.479027 -3.6873727 -1.5437677 -1.8359522 -2.3800917 -0.11297115 0.29637748 0.98181176 1.4412274 -3.1038508 -1.292969 -1.7227108 -1.4556868 -1.1702125 2.4374464 1.0907058 1.3915452 -1.0199077 3.1061714 -1.5621697 -0.25746825 -1.1221583 -1.6076772 1.7368333 1.6355139 -2.6592603 1.2695031 1.9810756 -0.3474243 -1.4817289 2.5933502 0.71238095 1.033802 2.107674 1.7412171 -1.2768521 0.593019 -1.020392 0.41550124 -1.2873774 -1.9295623 0.9225327 0.001953736 0.18697855 -0.5141504 -1.3442953 -0.08425527 0.79645675 -0.111748785 0.50284237 -0.38193455 1.4128534 -0.93125325 -0.011839788 -0.10504164 -1.1781323 -2.058794 -1.5568136 3.168273 2.0059032 1.7754456 0.8118948 -1.7691432 -1.721248 0.87076974 0.01819275 -0.13068649 -1.6822263 1.6964644 2.6899385 0.6422794 0.109235644 0.2906029 -1.5414636 0.4793669 -0.62796414 0.69603676 2.6911993 -0.9377434 -0.9684272 2.0600166 -1.956431 1.3853071 -2.7687442 1.1804544 -0.673553 0.39981622 -0.6555731 -0.5622411 1.568601 0.7429376 -5.008774 0.35997343 -0.034763426 -2.0216367 1.5112786 0.26752096 0.059026424 0.2977947 -1.3999512 4.93425 3.1514347 0.61525345 -2.929179 -1.7858728 0.8685479 -1.3434676 2.8619103 -0.1971441 0.45195526 1.4729059 2.0065422 -1.6407149 -0.37371618 1.4848264 0.7521115 -0.35403615 3.0703363 -1.1283906 2.8770902 1.5470874 -2.909894 0.33919367 0.9783814 0.6494648 3.9057698 -0.5440002 -2.4377851 2.9802241 -0.30924723 0.22698599 2.1222448 -1.94085 0.7729595 -1.5088166 -0.051879972 0.47018343 1.5404869 0.3960927 2.3148339 0.6167667 -1.1952254 0.14035295 -2.629974 0.4431455 1.3748921 -1.0911 1.5836984 -0.029386742 -2.182225 0.63296664 2.468862 1.5629077 1.2459434 -0.6257163 -0.72317743 0.71878755 3.486429 3.4674227 -1.1065521 -2.0848658 -0.16423455 2.6526182 -2.0297189 0.4030231 0.64006513 1.5029309 0.74499345 0.7624068 0.70506227 0.576865 2.3795247 3.595729 0.8759589 1.9058223 -1.2744428 -0.23098433 2.1379502 1.0344149 -0.4721372 -0.32157883 -1.5783465 -3.4283574 2.950747 3.7733717 1.0220782 0.9174132 -0.47151765 0.16028541 0.8649292 2.5544934 -1.654324 0.09263112 -1.0881747 -0.5098349 1.0455592 -1.0042607 -0.5804862 -1.2722917 -0.909248 -0.95879173 -1.5186803 0.12791586 -2.074747 1.4949876 -0.98523974 -2.6496832 -0.0802328 1.8201207 0.806404 0.49590504 -0.81104195 1.9711536 -0.37364992 1.2655978 0.30577672 -0.4362429 1.8184698 0.13091809 -1.5931028 -0.68139946 0.5419754 -1.2183399 -0.87423515 -0.5210017 0.5047631 1.2619876 2.9581103 -0.81602573 -1.3718818 0.17687815 1.2305021 1.5457008 1.3917564 0.30448958 -1.4857802 -1.4363852 0.4800911 -1.7551427 -0.81571317 -1.4248079 1.2541087 -1.8861778 0.9132991 0.86920565 0.679496 -1.2796199 1.254986 1.3556657 1.3239232 1.1666093 0.23273043 -0.7189582 0.69115305 2.9263818 3.656517 1.4236587 0.7295011 -1.2903911 1.6566066 -1.1888877 -1.8390608 -0.76867545 -1.3315016 0.36416775 5.1994944 -2.6812174 1.433814 0.102523595 3.6752691 1.7294843 3.8433568 -0.7215258 2.562771 -0.75508416 0.22590351 -1.9566458 -1.0393636 0.6162747 2.9330003 1.6082805	Isethionate is the alkanesulfonate that is the anion formed from isethionic acid by loss of a proton from the sulfo group; major microspecies at pH 7.3. It is a conjugate base of an isethionic acid.
53477582	-6.3773623 9.107664 -0.0029634386 2.3528216 3.5725393 -41.944134 3.2107015 3.315599 17.47676 7.8132534 7.5536532 -12.099717 -16.540257 10.856321 15.994114 -11.338288 2.0125554 -12.648139 -40.13169 21.577414 -20.538809 -22.24738 -13.316833 -10.300127 -11.089737 0.2262065 2.115075 11.190776 -8.7660475 -6.0780063 -3.6083457 -0.014661282 2.8094528 22.191154 20.353115 7.4108863 -10.192666 19.253376 1.122555 -3.831476 -14.325021 7.129396 2.3109264 8.110635 -11.073208 -0.7785415 6.516143 2.0578961 -6.7601643 34.88458 9.600587 4.723522 20.838877 10.006326 16.848019 9.914764 -15.155403 16.64031 -8.596245 -7.6252503 13.306991 -10.278202 0.3743587 6.338333 -19.074818 1.9619536 8.962646 7.8777065 4.323462 -7.3331037 7.0056477 0.0049598664 -11.03498 4.825745 -3.0420468 -16.349648 -30.757637 23.951523 8.762246 14.717932 -7.0307226 -15.298436 -8.476386 9.654995 6.1071386 -6.985753 -0.5601336 8.462362 15.1368685 -3.1029155 -0.7585517 -3.9013479 -9.060188 9.632761 -2.4524963 -5.4276032 24.538605 -5.448822 -1.4243535 0.29531103 0.64663196 1.5272517 -26.179768 4.3863573 14.661705 4.8481483 -8.638901 -4.720309 5.3217096 6.441644 -28.18702 9.420038 9.012789 -6.2107034 18.527779 -9.611097 -2.745321 11.537459 10.456871 23.692575 19.905949 4.987855 -20.92331 -18.813847 17.463095 -24.697018 30.974714 6.0570793 -17.018217 13.962265 2.9797275 1.5587853 -13.21471 27.353394 27.992624 3.8922725 16.873642 -10.293304 20.273602 20.027676 -15.537854 -3.1991463 4.8395557 3.2990623 39.92433 -8.2942295 -16.907986 25.398258 -13.337694 -0.7623432 18.644688 -4.1734147 -0.6065941 -3.1672785 0.1530387 11.473576 27.054852 7.515657 26.66772 -3.6152787 -23.766073 1.3906443 -19.227327 8.272022 7.952523 -7.2583084 40.881382 8.72098 -22.171488 -6.332857 19.468338 17.013407 16.198032 -2.4649525 -5.5449123 5.7131753 26.565784 24.86024 -5.155548 -3.9662464 -15.050824 16.132921 -17.508451 1.9171114 5.0419345 4.426292 4.778379 -9.70564 9.5664015 -0.24359545 15.031217 13.580275 13.088765 15.097621 0.49471143 1.6978452 13.449656 2.9773417 -0.546293 -1.0162232 -6.9668508 -15.493921 18.44656 25.850359 10.019378 5.967432 -3.015198 4.3438425 3.0152256 19.0498 -4.6369953 -3.6029508 -13.024686 -2.8610363 -0.23461586 11.818094 -1.6276678 -6.9168553 0.12898135 -10.541745 -11.36804 -3.0157475 -10.207282 15.223425 -4.021669 -21.600819 -12.375189 12.889286 9.777766 10.05305 -0.057216626 14.950724 3.7215424 6.5039563 -3.5243723 2.6455398 19.840597 0.11558324 -27.075996 -10.909082 -4.0626893 -4.81335 -3.6235967 0.273461 4.9070845 4.009356 13.948267 -17.186132 -8.4633465 -6.5126204 3.472196 9.527394 -5.2618065 9.228328 -0.1473344 10.5896435 2.3611772 -22.892378 -7.0654263 5.0620847 -6.1689844 -10.249366 9.124345 2.3064702 0.962129 -14.838105 9.047234 11.634187 11.1166725 4.3735194 2.5555727 -2.940283 1.4824884 12.028581 28.38981 15.884882 -1.5453848 -13.275497 17.437092 3.5212348 -6.7587404 -6.569043 1.8477134 10.126952 26.177778 -21.062813 0.94173217 -6.763224 26.210627 7.396065 19.775223 -19.100245 30.076387 -5.686928 1.7419753 -21.461338 -6.8405466 -7.198603 20.913588 6.730731	Alpha-D-GlcNS(6S)-(1->4)-alpha-L-IdoUA(2S)-(1->4)-D-GlcNS(6S) is a three-membered linear oligosaccharide sulfate that consists of a 2-O-sulfo-L-idopyranuronic acid residue flanked by two 6-O-sulfo-2-(sulfoamino)-D-glucopyranose residues, connected via alpha-(1->4)-linkages.
261	0.24153496 1.2486389 -0.04674998 -0.22251683 -0.28752202 -0.48777032 -0.92006856 1.0554317 -2.0804708 2.0215666 2.3090215 -1.4677762 1.0126932 0.7593044 -0.061140925 -1.0853478 1.3691759 0.7627067 -2.6256802 -0.05669336 -0.75959516 -0.8533411 0.035820544 -1.2887756 -0.8819545 0.3127637 0.20903805 2.3172338 -0.84001815 -1.8300319 -0.20614873 -1.133343 -0.5379986 1.5967618 2.4517953 1.9936588 0.09384007 1.6324245 -0.06439549 1.1424019 0.13164647 -1.7190588 0.050829586 -0.66486144 -1.6131294 1.3427626 0.8055157 -0.113330126 -0.033278033 0.8704298 1.2504598 0.36333373 1.5555735 0.66138285 0.07663633 -0.54535925 -0.39395916 -0.87600267 -0.40647623 -0.6210179 -0.14669107 -1.3127986 0.4745221 2.4276912 0.26687053 0.82747215 0.289159 -0.24939609 1.4171133 -1.3544499 0.5004251 -0.022329956 -1.2978368 0.49129313 -0.21862428 0.43258953 -0.4303467 1.1920341 0.5801428 0.49674267 -1.0871042 -0.29435915 0.48789802 1.6719677 -0.19641338 -0.28611878 0.19184321 -0.35973606 1.452969 -1.14536 0.39206928 1.6187185 1.1348692 -0.18638681 -0.28102413 0.005574584 0.28636074 -0.11641194 1.3684692 -0.26178777 0.5840674 0.4187551 -0.97071505 -0.1746937 -1.2920545 0.9280734 0.17266908 -0.024625156 0.49115133 0.93856704 -1.6425179 -0.42537883 -2.3764777 -0.9099385 -0.55256623 0.25897944 -0.22900024 1.4047348 0.9805268 1.5394139 1.886001 0.6620853 0.41027352 -0.5351987 0.66836065 -2.9342427 1.7929388 1.6238511 -0.37526998 1.1813565 2.1435397 -0.6362491 -1.5533376 0.9595657 0.9466121 -0.38100827 0.77102447 0.13330463 2.57514 1.450874 -0.7502944 0.10509503 -0.31424844 1.1337204 1.2230142 -1.9930067 -0.5882405 1.5055504 -1.7016122 0.057857685 -0.141828 -0.11810219 -2.5203629 0.28708658 0.032233216 -0.17508918 0.8575728 0.81266433 2.5688658 -0.83787656 -2.3805294 1.5976725 -0.59782463 -1.1995122 1.5149195 -0.31737512 0.41478813 1.7253029 -1.4911178 0.56540203 0.87489355 2.4290962 -0.2716886 0.5911472 -0.7013429 0.0379166 2.0709677 0.7694837 -1.1916453 -1.870723 0.23880494 0.21288556 -0.8614824 0.3611353 1.3888986 0.07006262 -0.7511867 -0.010480225 0.52392197 0.3409545 0.16048115 2.439785 0.37304643 -0.045468137 0.2425239 0.6285964 1.0651119 0.7896831 0.7799433 0.69114435 -0.8199276 -0.3869509 0.6914145 0.5752468 0.03303197 0.32199943 0.065941066 0.31340563 0.56142366 0.4340006 -1.0159369 0.59437764 1.3524866 -1.9510845 0.42285907 -1.2051798 0.1535751 -0.93247163 0.8938367 -0.94427913 -1.0759256 1.7797855 -1.1256907 1.3324435 -2.132148 1.0156066 -1.0470732 -0.31699866 -1.1954527 0.21240154 0.13031082 -0.13332137 -0.15981552 -0.7282179 0.5762847 0.15776902 1.3419784 -1.3159108 -0.8952246 -0.8867563 -0.9600365 0.19236854 0.993523 -0.24270183 0.124352455 0.4801699 -0.033175 0.4359201 -1.0519391 1.7506536 1.1494559 -0.04268241 0.17670336 0.88113725 0.845749 -1.2379436 1.6167313 -0.75057983 -0.6745634 -0.34155548 0.69184893 -0.8219025 -1.366708 -1.4847792 0.34761113 0.8465991 1.1634445 -0.6869904 1.8856883 0.30340487 -0.52542627 -1.2992613 -0.09510231 0.23514986 -0.10419178 1.1290007 0.24482808 0.329056 1.5991026 -0.6942487 -1.980211 0.35974908 -1.0120034 0.38140324 1.8542392 0.56168216 0.42719233 -1.0671909 1.5612221 1.8396978 1.0393741 0.31719127 1.3013511 -0.6009359 0.084960416 -0.49906078 0.03240482 0.37242633 0.21655208 0.4837864	Butanal is a member of the class of butanals that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals. It has a role as a biomarker, an Escherichia coli metabolite and a mouse metabolite.
25164106	-1.3816351 2.5576403 0.2870667 -3.0792131 1.5068905 -2.2634046 -0.7248544 3.3011584 -2.5372276 4.145224 3.6888876 -2.4933386 1.7722963 -1.8374827 0.7020643 -3.1748188 1.2008436 0.16597459 -5.618625 1.305179 -3.1751363 -3.8310204 -3.076079 -6.320744 -1.7630873 3.6400836 3.6904914 4.7185044 -2.2723176 -4.3538294 -0.66498095 -2.7567136 -0.29309407 3.935161 3.177638 4.6318817 -0.36488146 6.145586 -0.55375195 4.239079 -1.4158505 -3.0872142 -0.49418783 -0.71764076 -4.6481247 1.1818197 0.8329818 0.5579777 -1.7055422 4.01512 3.0763543 1.307341 3.0294614 2.4280424 2.9205132 -2.6130633 1.3995006 0.88608354 0.23799524 -2.0234213 0.7393598 -1.2740564 2.5774014 2.904863 -0.27250534 0.32349807 1.941391 0.40930626 1.009428 -1.3399607 1.2472044 0.91862535 -3.4147508 2.080391 -0.69030404 -0.17601064 -2.1895661 0.92792857 1.9567587 1.5236554 -4.8856792 -2.9441965 -1.5831304 3.0493205 1.3852108 -1.1981723 -0.21744615 0.44227326 4.5529137 -2.1025956 -0.43277374 3.1296313 2.456304 2.5556636 -0.35056466 -1.0646755 1.2643054 -1.4146837 1.0330322 1.7322752 2.0154219 1.8814377 -2.7467704 -0.6051013 -2.235575 0.87536407 -0.75795716 -0.0764239 2.0260866 4.6641197 -4.5038037 -0.20008025 -4.9975796 -0.69178045 1.6995126 -1.454179 -0.4093426 2.2753205 -0.12798831 5.774764 3.8624885 1.2018042 -1.4980705 -0.75850177 1.5638907 -6.495119 4.4139814 3.340951 -0.803622 4.789238 5.197851 -1.4147203 -3.2815025 3.2382681 2.8651748 -1.8526988 -0.1560079 -0.15015692 8.362788 2.9435935 -1.3951153 -1.0285867 0.7077567 4.52545 3.9693763 -7.216432 -1.8328359 5.1070366 -5.432001 0.166221 1.3569367 -0.17711826 -2.4543056 2.4309964 -1.2237391 -0.38796774 4.751477 2.9900413 6.4726496 -2.3188033 -5.7857537 0.88321424 -2.8192186 -3.61369 4.9204025 -1.4441849 2.089237 4.2293944 -4.516287 1.2978874 0.23463456 3.2535906 0.17857832 0.29865777 -0.40516254 -1.4454693 6.478368 4.355142 -6.144694 -6.2824454 2.325584 -0.7221169 -2.3355012 1.689324 3.2446284 2.396402 -0.8711082 -0.20442376 1.8295742 1.8214498 2.2761703 5.091736 -0.2494068 -0.0092814285 -1.2241213 1.5349734 2.092639 2.2632182 2.3239946 0.019939132 -3.4246418 -2.3330357 2.1763768 3.456596 -0.9484297 -1.8923305 1.1656402 1.5458276 0.95379454 1.318299 -1.2126527 1.1756105 2.290782 -4.482036 1.3952234 -0.1991971 -2.719931 -0.973054 2.3817563 -0.30112207 -0.19052905 5.129561 -3.4241788 3.009404 -4.9049582 1.4509128 -1.8486598 2.1814513 -1.7670702 2.3058934 -2.321468 0.34922415 -3.5296721 -2.7527986 1.4714909 1.0557326 2.9647791 -0.9468839 -0.9236202 -0.36156812 0.9433312 1.3958248 1.4763255 -1.555403 1.3656533 0.2563476 1.2696644 -1.2584336 -2.023138 3.7377613 4.9979467 0.35429612 1.3118521 1.7911179 -1.8097727 -2.4258254 3.9177563 -3.3519394 -0.8930001 -1.6782243 1.4797213 -4.2551775 -1.8756847 -2.3235025 0.748974 0.8661151 3.2421038 1.2650939 5.1185284 -2.043339 -2.0415394 -0.39273468 2.1236002 2.1009865 2.1390915 1.3014632 -1.3007993 -1.0739684 2.5266 -0.5474368 -4.020369 0.4038951 -1.4882065 -0.326002 5.4344606 0.06350821 0.5953533 0.6587633 3.8811462 1.1085918 5.209212 -0.71356434 2.2267249 0.3621822 0.44058055 -3.57416 1.68642 0.7988328 3.1312923 1.6295375	N-(3-acetamidopropyl)-4-aminobutanal is the N-(3-acetamidopropyl)-derivative of 4-aminobutanal. It is a monocarboxylic acid amide and an alpha-CH2-containing aldehyde. It is a conjugate base of a N-(3-acetamidopropyl)-4-ammoniobutanal.
10953689	-0.79683065 2.5722265 1.8857757 0.14804266 0.2046816 -7.628541 0.60526896 -0.42041036 4.646508 1.6758761 -0.5543628 -2.486054 -3.4423387 2.937099 1.5771724 -0.6754377 1.9315751 -3.0086384 -8.836557 3.883237 -1.8278711 -5.382756 -4.066871 -2.0086858 -3.0791996 0.9120522 0.6268108 1.8739517 0.5790307 -1.9461465 0.8264613 -0.4231855 1.398595 3.120048 6.1271925 0.10234819 -2.1496072 3.1839552 1.0035911 0.025517896 -4.427699 0.9897762 -0.49881008 0.69742507 -1.0436479 0.5095422 -0.10544837 2.5681612 -0.39285377 7.409853 2.1977284 -0.97708625 3.5417173 0.03276948 4.872494 0.22068845 -1.511264 3.2430007 -1.0595444 -0.86059624 1.4830806 -2.7906597 0.44958222 1.8559538 -1.8633981 -0.38215575 1.2593018 1.8966355 -1.0919623 -3.0786726 0.7047235 1.8712882 -2.618009 1.4574132 0.51154894 -2.4291127 -5.105013 4.016189 -0.61383516 0.26265576 -2.2234309 -2.7420473 -1.8916003 0.71815413 1.4102976 -0.2781814 3.8429964 0.9057456 2.487526 -1.2080345 -0.056086354 -0.4729333 -0.22314669 0.7214651 -0.06283212 -1.7527678 3.026818 1.5941226 -0.2975301 -1.2043028 3.010122 -0.09896351 -4.99464 -0.07079075 3.819099 1.5456154 0.028793752 1.9348125 0.96468645 0.8612173 -2.5412717 2.1641288 2.1729805 -1.3845551 5.170836 -3.7703667 -1.7368739 1.4990957 3.664175 2.9879134 3.4737053 0.9597705 -4.6099405 -1.4464929 1.7125986 -6.278589 4.934074 2.857118 -4.48016 2.8195186 -0.23786941 1.8626056 -3.7621799 5.157334 7.7321186 1.5192511 2.3526895 -0.8985385 5.4918947 4.67246 -2.9985445 0.34810156 2.0816739 1.4612398 7.8909273 -1.9495919 -3.3383455 5.368398 -4.709563 0.89151394 3.6653655 1.1434466 -3.7615323 1.199961 -0.084057026 2.242712 6.621097 3.2526274 6.7477384 -1.723119 -5.9811225 0.6259285 -2.8749924 -0.6812523 1.9916197 -0.86622834 10.313201 2.328796 -3.1659827 -0.06427662 2.6846774 4.0557756 3.0319607 -1.0961926 -1.2165642 0.77415144 4.466926 4.1697335 -0.73660016 0.110577285 -3.998704 0.6490009 -3.779363 -0.1803857 0.4026065 -1.5489304 1.7809209 -3.3440952 1.0395082 -0.63092035 2.6368062 1.9149001 0.6012612 2.4773464 0.06643044 3.2576053 0.65082157 0.65625614 0.7070288 0.5314879 0.6792353 -0.31205106 1.9254991 4.2693133 1.9618074 -0.40656492 -0.96057045 0.023318008 0.25372887 2.8912601 1.108627 -0.2892301 -2.8849487 -1.1660435 -2.107404 2.7903562 -0.76147 0.46571174 2.0087519 -2.9480352 -0.95070803 -1.0266707 -0.11685409 3.8781307 -1.3447675 -3.8256316 -3.256879 0.5041588 1.8076676 0.93355817 0.4664743 0.77538586 1.2188553 1.512206 -1.4812458 -0.0828359 4.0251083 -0.075862005 -4.7159905 -2.1085672 -1.9625546 -1.1982617 -1.0388926 -0.08434598 3.2985578 1.1750906 0.48777783 -2.2530448 -0.93235874 -0.68954563 1.3227878 1.4012066 -2.8042839 2.0871422 3.0730617 3.0596864 0.026225023 -5.3118453 -2.8796935 1.3773082 -2.9577906 -2.2936153 1.0892668 0.26025498 0.31682688 -1.4898726 2.9600582 1.3076379 3.1175222 -0.10357183 0.36438745 0.5526088 -0.037703715 0.12826027 5.501048 5.806031 0.028624339 -2.4042375 2.2978313 2.3415775 0.41482478 -1.1934841 0.5846025 -0.35823923 3.6054327 -3.2929432 -2.269379 -1.671145 4.5940537 1.8692181 1.1955072 -1.9236867 6.3873935 -0.3330185 1.3964751 -5.192332 -0.27165365 -1.2005738 2.7527206 1.6451927	Alpha-D-xylofuranose is a D-xylofuranose that has alpha configuration at the anomeric centre. It is a pentose and a D-xylofuranose. It is an enantiomer of an alpha-L-xylofuranose.
71581188	2.157988 7.752723 2.8666186 -14.426988 1.3095331 -12.100775 -4.16146 9.347423 -9.237211 4.628 9.126386 -17.992666 -0.60948443 -4.0364933 -3.897156 -5.8426423 -5.174003 5.1280327 -17.008738 0.7178546 -13.578853 -8.778108 -1.6636293 -22.234665 -5.217396 12.830436 3.2194717 13.388666 -9.444787 -10.206706 3.637439 -9.35363 -3.266639 10.965412 12.285195 11.136606 -9.482206 21.170734 -7.0395403 13.254598 -4.5588727 -15.080906 -2.169304 -3.8839529 -17.31225 -0.927105 -4.197332 7.391777 -1.4247481 14.3503475 12.098617 6.5051627 8.956678 9.013421 9.179301 -10.537204 6.0999956 0.49723548 0.24666184 -6.056543 -4.0761337 -19.842117 7.300242 21.17715 7.60616 1.6906775 2.0900683 -1.119798 1.5377353 -2.6051087 -1.0022042 0.57585275 -9.295625 8.83426 -5.829788 0.5391579 -3.1849153 8.699645 2.7210948 4.6252804 -13.703499 -3.3744776 0.56212765 11.7898035 5.6846905 -4.5338163 8.3980055 6.5838714 22.608246 -7.413052 2.885264 7.0604906 6.635692 -1.7905871 2.8666463 2.2929144 0.20909032 1.8498602 4.7152557 13.553825 9.824279 8.280065 -9.079794 -3.8426332 -10.8377075 5.04076 -1.7168434 7.6824503 4.46587 14.251119 -9.460603 4.6510196 -13.742198 -2.393528 3.9039407 -4.3514843 -3.2177691 8.332102 10.313916 17.25779 17.66118 9.040252 -14.386084 0.25278085 5.236572 -22.068258 12.915941 20.710014 0.01359722 7.884925 20.788488 -8.298852 -8.876615 8.244123 12.071528 -6.034272 4.671044 3.9184985 24.943468 -3.4156458 -12.824871 0.34942287 1.7272094 10.2479925 19.528912 -26.373238 -7.6919966 16.42842 -13.4056015 1.9938258 4.7376766 -1.1636324 -13.379308 7.39843 -6.560009 4.310279 10.362235 16.961739 22.983 -1.3063681 -15.21226 2.8677273 -9.42842 -13.982989 11.352673 2.5929484 13.213523 11.944425 -6.827283 11.435951 3.989541 17.638899 -1.8678883 -0.12401758 -5.987201 -2.8869545 24.36741 13.937788 -23.705103 -26.97533 2.230238 1.2216822 -9.2329645 4.888206 12.683571 7.472663 -2.3507972 1.6073565 11.120121 17.358076 5.6165514 21.065416 -5.455818 -3.2744412 -0.079631954 2.608158 1.6409569 11.802295 7.760677 1.3768651 -9.361306 -0.547537 6.5909796 6.7682147 4.307521 -12.773264 1.120703 1.2201387 2.2781098 1.4936659 -2.3338058 -3.1692135 6.0406685 -12.40384 -1.8876581 1.5989683 -12.908492 -1.0356843 14.131239 -7.0929775 -5.8014593 8.413567 -6.7095094 7.9925594 -29.490213 2.619506 -8.9617815 2.6842868 -13.226743 15.513341 -0.06467353 3.9061196 -10.677878 -6.5243025 4.4142714 -2.2673645 16.524044 1.534665 -7.9234056 1.273393 -2.0802138 -4.2527647 6.6637106 -4.6740417 10.087548 6.488904 1.5790868 -5.5148616 -7.897142 11.64841 11.0484 0.24798156 -1.4767431 7.3404837 1.0138493 -6.0909314 9.813239 -11.625226 -9.932101 -2.9130127 3.4913018 -9.426928 -1.3927939 -5.8278656 8.855546 1.5822237 3.008971 -8.273528 14.235288 -7.0422306 -5.9522943 -7.86256 -2.0650272 3.030641 6.5190125 17.322817 -6.1784706 -6.4273863 10.608103 -6.2234983 -9.62475 -0.76113254 -4.3524423 -0.9636216 18.139023 5.491701 -0.31069726 1.0028739 12.288342 9.2096405 14.425012 3.8848052 12.81603 -5.545427 2.5107603 -16.233006 6.163348 -0.4279074 8.05299 8.897478	N-(2-hydroxyicosanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
36022	-0.6800541 1.443744 -1.7723669 -1.9010763 0.28562543 -2.3210192 -3.2449765 0.7506567 0.26603532 -0.21780853 4.302088 -3.7629716 0.78100586 5.3328304 2.7472782 0.9784603 2.9639633 -0.41145658 -6.9720287 2.3192441 -1.6156145 -3.370771 1.3787078 -2.0634618 1.209067 -0.08021605 -0.37833476 4.314241 -0.7614274 -1.8430996 -0.5530668 -0.8774926 2.777116 3.3426945 0.019648239 3.1223214 0.63728476 1.0991225 0.49821433 -1.2857026 -0.9851196 -0.11849151 0.6439843 -4.6007967 0.33104444 -0.82557213 4.107591 -3.0335586 1.4964099 3.8766532 2.1177275 -0.21135297 2.1670299 1.8955855 -0.42878494 2.0489588 -3.6940405 -1.7657443 -1.9210534 -0.41030353 -1.3810579 -0.7388689 -0.0888699 0.90370077 -0.9103317 -0.87766576 0.7262124 2.2488668 -1.2749914 2.3146284 2.4538555 0.64541596 0.077884644 -0.84374547 -1.4196277 -1.9191937 -1.8734256 3.404125 4.937648 3.678488 1.2552304 -1.9722099 -0.16026764 -0.37144828 -0.24127236 -0.54443645 -0.48392922 -0.5246942 4.6667395 -1.489646 -1.0506148 -2.6165957 -0.048849553 0.7501133 1.1349405 2.1561882 -0.20906259 1.6876593 -3.31325 0.37646815 0.5940666 -4.2241764 -4.1582727 -0.80697536 2.1406863 0.3793481 -0.7991843 -1.7614664 1.1078627 -0.7540194 -2.0151424 -1.6065065 -0.7395021 -1.1799006 2.6602435 -1.8409171 1.2090783 -0.4586451 -0.40368518 2.8267562 1.8642943 -0.9648305 -2.4729764 -1.9680701 2.9564607 -2.6535132 2.2767549 1.1533401 -1.5280887 1.0036875 1.1264129 -0.18483894 -4.709437 0.24099825 4.567973 2.8796074 -0.19473428 -0.9872388 2.875503 3.6527774 -1.3927546 -1.0976455 -1.5880407 0.9815112 4.1842957 -4.8368273 -1.8541006 1.1246836 -3.2713382 0.17457715 3.2279615 -1.2122077 -6.6628036 1.0463333 -0.5748475 1.3198291 3.493202 0.5726111 -1.6957895 -3.1246817 -0.7480575 -0.2105022 -2.1094663 -1.1719406 2.9571147 -2.4214616 5.809468 2.8139348 -1.0128103 -1.797929 -1.0643785 0.35604474 3.622001 -1.7262511 1.207927 -1.5092994 2.1664555 0.45023435 -1.7251822 1.4611647 2.248169 -0.22234629 -3.7301395 -1.5637851 2.4084911 -0.789515 -3.5594025 1.8622535 -1.0653591 1.1912564 3.3611827 0.56113315 -0.03691627 -0.45338196 -3.3323882 -0.5118904 1.0366374 -2.7554033 -0.8012119 -1.508361 1.634609 -3.914414 2.0187407 1.0696788 -0.7279408 -0.5297949 -0.9839113 -1.3424991 2.3496017 0.822237 -1.7356932 3.7519186 0.29149127 0.08145721 2.0441964 -0.59403026 -1.1014638 1.9331019 -0.5607359 -1.5628964 1.7222344 -3.8065548 -2.7135968 -0.22717643 -2.4879186 -0.7924267 3.034848 -2.8050478 0.80608374 -3.0775602 3.017935 4.4586234 1.2397645 -0.722981 -2.1502101 0.27312228 -0.90011996 0.7552415 -0.08901802 -0.5308886 0.54242116 -2.9603145 -1.531229 1.1714281 -0.25051194 -1.0127075 1.8178811 0.36313963 -1.4521085 0.90797716 -0.011459783 3.1709993 1.6337657 -0.32598832 -1.934309 -1.1669362 0.91583693 -1.552793 0.85208225 -2.4670825 0.15656255 -1.1334186 -2.3601375 2.347024 -4.0596766 -0.11796961 0.022378057 0.31197965 -0.28454444 2.351492 1.8022468 -1.6715088 0.011190688 4.6067805 3.7526712 -2.8865178 2.398325 3.6262834 0.3245589 -0.53584033 -4.47676 -3.0575922 -2.2969537 2.6075726 2.2053761 -1.8257838 1.4775237 -0.28362074 2.6235285 0.32719022 0.07816443 1.2323961 2.2167974 -2.10738 1.1111296 -1.873467 1.1750047 0.33055994 0.41612244 0.68769675	5-chloro-3-methylcatechol is a chlorocatechol that iscatechol in which the hydrogens at positions 3 and 5 have been replaced by methyl and chlorine, respectively. It is a chlorocatechol, a member of monochlorobenzenes and a methylcatechol.
22795536	-1.1167417 3.5792887 -1.0648227 -4.5539727 -2.1115608 -7.1355457 0.4496056 1.9045085 -2.267538 -0.07945489 2.3631644 -6.071188 -0.08275387 -1.9425358 -1.5667679 -2.2911458 -0.97313595 -1.2741973 -7.2463493 4.1241503 -5.230784 -5.3085766 -1.2740468 -4.585388 -2.8248496 0.82931775 2.4122536 1.9895477 -2.3997803 -4.5640526 0.8196196 -2.3439415 0.79283965 5.257384 2.5635533 4.483563 -1.5391144 3.2617779 0.41944274 6.5367227 -2.487817 1.4225513 -2.1714506 -0.79423845 -5.8852353 0.43943253 0.42410535 1.6929945 -2.271174 4.446118 4.2478786 2.409366 -0.23197727 3.3386984 2.9701905 0.6096663 2.9856036 1.8501017 0.18987074 -2.7785673 -0.032612085 -4.483181 5.1383743 4.4107237 -4.9261794 2.9031081 4.7010703 2.820807 -0.5120429 1.2374022 1.2928017 4.5578675 -4.885823 -0.939609 -2.3829393 -0.80732566 -3.4898648 0.23967071 0.66152114 5.0815244 -5.3553486 -3.2624037 -1.8137245 4.381212 3.658925 -3.9823165 -0.84662783 3.2812052 4.1234612 0.11819357 -1.5005399 -0.8090429 -1.2165892 3.9285026 -0.64334494 2.60632 0.6970353 -0.5553264 -3.3787174 0.5587777 2.5558608 0.19237733 -2.820091 -3.4696763 0.046411797 -2.8931723 -3.7496405 1.2240382 -1.6412393 2.3919258 -2.6696908 -3.7084882 -4.4427185 0.46261814 1.0075778 -1.4505162 1.360156 4.437805 1.7636136 3.836398 0.5688432 0.075703345 -4.233311 -1.034314 1.900874 -3.327067 6.7488804 6.532793 -2.1198564 -0.009747863 5.738334 1.6564275 -4.327858 3.1622305 5.2609806 -1.5258123 -1.9762377 0.1608315 9.567211 -0.26821 -1.2072691 -1.564559 -0.05124952 3.8750288 6.752065 -7.559666 -2.1637177 3.3169878 -2.6738508 0.07253027 1.2081892 -1.083041 -5.079396 2.4229329 0.6162038 0.84545547 5.5476904 3.1441746 4.4548273 -2.50574 -5.510017 0.31933248 -1.3575231 -3.6238894 0.7863109 -5.0134144 8.85664 2.46517 -2.3093333 0.32844767 -1.6413519 4.092391 2.777016 0.8458705 -1.415006 -1.0858054 8.719315 6.3617425 -5.6480165 -7.2780986 2.977005 -2.4439726 -5.0387797 2.289087 4.528837 2.6681552 -2.4931486 0.37329066 3.4154952 3.482346 5.491276 4.424045 2.6361074 -3.846415 -0.8883042 0.92237574 3.564725 2.1150618 1.4439903 -2.1342924 -3.6815941 -0.6093715 1.1888789 3.16305 -0.6362392 -0.9227476 4.0052047 1.4503349 3.7735398 2.8144007 3.1026297 0.40752319 0.24082057 0.46019584 2.784551 2.206928 -4.7280807 -0.59633124 3.7040591 0.36491185 -0.8960964 2.5552444 -2.9224482 3.4173446 -6.51472 0.33946127 -2.9190927 2.966907 -4.831882 3.6398988 0.7173125 3.3077784 -4.771551 -2.0007691 2.4400086 1.1809479 2.4215407 -0.11875057 -2.1935487 -1.0477097 0.9927541 0.98111457 -0.23038086 -0.14809936 2.1797054 -3.3096693 -1.5723103 -1.2259333 -3.9268548 0.18195537 5.677752 1.8689461 -1.8540338 2.8091538 -2.1271205 0.35513508 4.7352777 -2.3051336 1.6276109 0.7008058 0.4706742 -4.7783766 -0.7798355 0.41293493 0.6005351 1.4252051 3.5874846 1.6054657 4.1885724 -3.298994 -1.0441803 0.3018223 1.4808636 2.5966501 4.8991184 -0.24388708 -1.4601318 -0.72660875 -2.2702467 -1.4123063 -3.8548281 0.83736956 1.4642888 2.184133 4.5533237 -1.2307997 0.382983 1.6396412 2.8274777 -1.6746203 7.5040913 -2.8070133 4.092354 -4.3165817 -2.4314446 -6.2209954 -0.8402477 -0.26933357 3.9611716 2.3299627	Asp-Thr is a dipeptide obtained by formal condensation of the carboxy group of L-aspartic acid with the amino group of L-threonine. It derives from a L-aspartic acid and a L-threonine.
5283446	2.2954848 5.424402 2.7801337 -7.2444215 1.2207514 -3.368513 -3.8250139 4.2158704 -7.1821136 6.209585 7.89091 -6.405862 3.065112 -2.2152932 0.19684604 -4.740049 1.9901568 4.8041916 -9.430478 1.0762734 -3.8445878 -3.851033 -0.55894214 -11.928651 -3.089479 7.0830307 2.772734 9.090245 -5.537586 -6.753492 0.20216484 -5.4852614 -1.9786917 5.6934905 9.121282 6.539896 -2.5828419 12.094864 -1.4867603 7.004429 -0.9076973 -9.124504 -0.822923 -1.649778 -9.146189 2.174011 -1.0572628 2.7806644 -1.8416678 5.8973536 6.4284654 4.46157 6.599274 5.2649274 3.1953142 -6.5108857 1.115015 0.0539345 1.1003886 -4.3150396 -0.69533783 -8.238229 1.3621219 10.664828 4.411313 0.33304298 0.83104056 -1.2827371 3.208565 -4.960406 1.5099747 -1.4927394 -4.7224 3.8430362 -1.7438576 1.1462384 -1.6269486 6.4748316 2.7916837 1.1099765 -5.764073 -1.5083894 0.44949827 7.9598837 2.459616 -0.18775845 0.56554323 1.4950818 11.06184 -6.8259645 1.9785408 5.186172 6.706248 -0.6798096 -0.28847852 -1.5081947 0.75027007 0.28241158 3.2974849 5.622983 3.9979937 3.9038677 -5.2219815 -0.40895724 -6.9687624 5.152992 0.7274921 1.2906007 4.102388 8.397853 -5.9428144 3.0880985 -9.242982 -3.1543279 0.5296127 -0.13052267 -4.160792 5.5033445 4.326031 9.730967 11.84417 1.9812896 -1.8790307 0.17054904 5.578791 -15.220469 7.707885 10.614719 -1.8416858 9.0617285 10.740001 -6.9797792 -4.2209063 4.0920596 7.1180377 -3.2994454 2.9871843 1.0253823 13.281162 2.5818048 -4.8647156 0.92986035 2.0220447 5.3647203 9.056664 -14.608459 -4.593368 10.044657 -8.784464 0.97764784 1.6640934 -1.3643513 -6.979315 3.381257 -4.2129593 2.2534754 4.4353237 8.850452 14.419568 -2.7962384 -11.117989 2.9526935 -4.3735843 -6.363356 8.847422 0.28824908 4.2258415 9.3622675 -5.2896395 6.1611023 2.1222594 7.27209 -0.7141427 2.1721056 -1.4932652 0.2366719 12.003453 4.834509 -10.415945 -9.680822 1.4238065 1.3483907 -4.4085536 1.7772324 7.251685 3.9401617 -2.0226495 -0.37684494 3.7987292 6.9810615 2.2244184 11.719291 -1.5347419 -0.38230252 0.40522987 3.564221 3.5689325 5.5649304 5.1826806 1.8875654 -3.819268 -0.65364677 3.6299229 3.3798027 1.1908371 -6.389455 0.74345875 -1.2064021 1.2600701 0.19022475 -3.7864127 1.3921568 5.734479 -9.325893 2.3893504 -2.2397652 -4.4305487 -3.757758 6.7756376 -3.7125096 -3.0172088 8.63065 -5.832035 4.924398 -15.724936 3.3525007 -5.6845427 0.74739516 -4.702375 4.8404636 1.4082649 1.1958615 -4.266109 -5.1860666 1.4558342 0.81204116 9.865852 -0.9987438 -4.850995 -1.6673682 -0.9277575 -1.7675279 2.5961382 -2.240914 2.1656606 3.6681445 1.0990613 -1.7953565 -4.2282133 9.722938 8.453369 -0.13502316 -0.43338305 1.9037838 2.0454118 -4.783919 8.524021 -5.447536 -7.1723146 -5.474094 2.6326058 -6.409867 -3.154467 -3.5258412 4.3767796 0.9064616 4.5409474 -3.608769 8.77919 -3.178744 -4.9816036 -2.477618 1.6596985 2.6895669 0.7790464 10.106644 -2.6963625 -1.5770893 6.666842 -4.220746 -6.3625135 2.6631851 -2.9122787 -0.8767334 8.819829 4.8191175 1.3369799 -2.279478 7.0660753 6.1337585 7.28948 1.520178 5.1881447 0.18192881 3.839764 -5.248177 4.8794785 1.2458029 3.1338606 3.8094687	Linoleoyl ethanolamide is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of linoleic acid. It has a role as an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 18:2. It derives from a linoleic acid.
15558498	0.31848815 5.0029507 -2.6302094 -0.054350503 -3.8916748 -6.703683 -6.4665236 -0.04494953 2.4530785 2.3381898 6.5456386 -6.22295 -0.8698299 13.73774 5.471824 -2.2880995 8.963631 0.32847327 -12.051417 6.012704 -3.0612218 -7.146504 -3.2329135 -1.3527405 -1.9273285 0.009633318 -1.8833852 9.962821 -0.60225034 -3.230248 0.9050888 -2.979784 4.8459215 6.042503 5.0362678 2.2388868 0.55395037 4.17803 0.31565982 -3.7044284 -1.4982715 2.6924498 2.0509276 -7.731484 3.7244384 -5.550845 5.5222945 -5.2620015 0.5754868 4.793659 6.3604107 -3.1661787 4.61355 4.2846537 -0.4464567 5.0369177 -6.3308167 -3.086184 -3.5031776 -1.4349418 0.9380501 -2.9103394 -5.286842 5.045609 -0.5075359 -2.1359508 3.1114047 5.73223 0.6066071 1.8155254 0.40835276 -2.0566564 -0.53244627 -0.034269616 1.6832386 -3.0440524 -5.1311727 13.092084 7.5859714 8.467441 -1.4305549 -4.772907 0.8589743 3.764793 2.2325442 -4.38784 -1.1290846 -5.256646 11.27893 -5.3002567 0.26108408 -2.802424 -1.668074 -1.3813964 -0.123165295 3.6316466 1.182525 1.1474832 -2.0741744 -1.0419977 -0.38534686 -9.907341 -7.8105574 -1.5945808 6.1998496 3.393938 1.6700451 -6.1648207 0.225648 1.013435 -4.7744718 0.83469427 -0.74252003 -0.55242485 9.760203 -3.24318 -0.54312444 -2.556669 5.682867 6.9591355 4.0078707 0.9035124 -5.180331 -1.9224988 8.156732 -9.791655 7.884761 3.9803658 -5.619238 6.057093 3.1722865 2.2763307 -9.254426 3.7396126 13.567009 5.102631 1.1617844 0.054309458 3.1972775 10.896605 -2.4971387 -2.7066562 -2.4005353 5.55169 5.966508 -3.4883926 -3.669894 1.9580579 -4.862906 -1.7084955 3.8538349 -1.8408079 -12.714285 2.9658203 -3.0466933 0.9966142 6.3049536 0.9299773 -0.014680564 -6.6889815 -4.311045 1.5652055 -2.3317366 -4.2002163 5.9331055 -3.7123456 9.873395 5.307639 -5.6863413 -4.4376335 -0.65828276 4.267377 5.1579404 -2.5873623 -0.42069024 -0.5265864 1.6352465 1.93731 -1.1536528 4.7524 1.2767411 -0.21607795 -8.245531 -3.2582846 2.6209645 -1.9475045 -6.4446497 4.64912 1.9543011 1.5684602 2.5418582 -0.5674682 0.9504997 0.9198488 -3.0663223 -0.75963336 6.1240106 -3.3492537 -0.46168083 0.41334343 2.4247894 -5.346654 1.6339033 5.5513515 1.8648633 1.8811667 0.60221004 -2.9233055 3.473185 3.1727521 -2.3156424 4.4637456 0.11897276 -3.8844273 3.9952343 0.837336 0.7136237 4.0311646 -2.3360054 -0.18192436 3.5387278 -9.03595 -3.1274807 -0.57933575 -3.8212438 -4.06808 5.3513684 -4.0244355 3.314725 -3.491775 4.9466305 5.9682746 5.639516 -1.4086291 -1.7056907 -0.4594331 -0.8690816 1.4263883 -1.7706267 -5.5100408 -0.7646792 -8.044954 -8.820749 0.9311222 -0.3395941 -2.6341014 3.9768188 0.79516786 -4.1139693 -3.3461556 2.3990726 4.528166 5.008505 1.4430248 -2.521112 0.81853354 3.8035927 -5.0856924 2.049014 -5.0254216 -3.6671972 -3.7316153 -3.8957274 4.297043 -7.7662725 -1.7481142 -1.1076599 -0.85865974 1.7688174 4.2762475 4.5603967 -4.541245 -0.78220826 10.177241 9.379808 -1.8740194 4.5834966 5.4408326 0.34859687 -2.849104 -12.721268 -5.4767337 -6.446965 8.21323 5.306353 -6.309349 -2.4315171 0.79478323 8.562782 2.4609766 0.3037027 -0.31018108 10.945929 -1.9727397 1.2791911 -6.401589 3.401547 -3.3912 1.2750815 6.9517074	Aflatoxin M1 is a member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at position 9a is replaced by a hydroxy group. It has a role as a mammalian metabolite, a human xenobiotic metabolite and an Aspergillus metabolite. It is an aflatoxin, an aromatic ether, a tertiary alcohol and an aromatic ketone. It derives from an aflatoxin B1.
22179045	2.7749746 4.0618315 1.1759907 -9.150468 2.7927902 -6.540012 -1.9992888 8.511541 -7.2336206 3.8625712 5.896477 -12.439099 1.3895339 -5.013495 -3.0705388 -4.9241796 -3.6563268 7.196237 -11.671688 -1.0526797 -7.8645263 -5.658261 0.42714083 -18.404406 -3.0003538 11.07563 0.9311829 9.787616 -7.898813 -6.001804 1.6177871 -6.261688 -0.25152904 7.6523557 7.770881 8.259392 -7.833219 18.637386 -3.6169832 10.879189 -3.6834102 -12.416435 -0.79275 -2.1554158 -13.03912 -0.4002599 -4.2712517 4.4794197 -1.1652871 9.126048 8.865999 5.521653 6.8278575 7.6877446 6.5434465 -9.564229 2.284528 -1.4635739 2.0699706 -3.7146947 -3.304066 -14.910524 1.7874162 16.747337 8.49236 1.1840407 -1.3120303 -1.5809891 3.1146407 -2.5207791 -0.23308927 -3.1591425 -5.201087 8.422027 -2.793841 0.19767304 -0.19532342 6.993244 1.3575 1.6057361 -9.90052 -2.8197563 1.1494254 9.031668 3.1844468 -1.6737876 4.453268 4.2847624 15.866066 -6.962485 3.9528632 8.586295 7.1552424 -1.5496773 1.6685156 -1.2477009 1.1390034 -0.88117033 5.9015827 11.106888 7.4818115 7.037726 -6.8386855 -1.555766 -11.159179 7.2204666 1.3775265 4.146468 4.7980037 11.658102 -5.9781895 8.232402 -9.715326 -1.6579826 1.7406307 -2.3860497 -1.1710422 5.5060806 8.363093 13.344378 14.670149 6.3697705 -10.782612 -1.2695601 4.1417756 -17.652552 8.528779 14.018269 1.5299056 6.3480515 15.5779 -9.082762 -5.1549354 5.1560006 8.978293 -3.453108 6.3617167 3.9685407 17.937376 -2.767751 -9.722972 2.2718291 0.77638924 6.984069 15.039073 -19.900166 -7.573051 13.783146 -9.838635 2.250521 4.390224 -0.90414107 -8.350097 4.295258 -7.1060057 5.522204 8.88345 13.499235 18.149237 0.5905618 -11.957564 3.0152733 -7.498445 -9.856306 9.614542 2.1791425 8.269821 12.272796 -5.3858 9.228654 4.6105595 12.056581 -1.9098351 0.7508207 -3.5924923 -1.3556706 18.574223 7.173345 -17.982834 -18.788532 2.1487238 1.0781765 -7.199242 2.1753154 10.222925 6.8075027 -3.1163554 0.2777532 8.202421 12.725414 3.6516142 16.6469 -4.4651747 -1.4860702 -1.2491329 2.3334165 0.28427595 9.539555 7.1569414 1.4865214 -9.898705 -0.8939272 4.422055 4.174822 2.189005 -11.65605 1.4041811 0.56950164 0.61209834 1.0415412 -4.685383 -1.441149 7.206667 -11.96323 0.93681145 -1.7362096 -11.250644 -2.32744 11.809603 -5.7649856 -5.2098026 7.7175384 -6.8460073 6.237555 -24.504053 2.6889477 -7.261458 0.77947277 -9.384043 11.390954 -0.66639745 3.0636387 -8.033485 -5.191147 0.6893686 0.13546136 14.095907 1.1288176 -5.541368 2.137281 -2.070106 -4.895338 4.596318 -2.6851037 4.743484 4.6241903 3.5711794 -4.4449067 -6.1006727 9.500942 7.984508 -1.5060146 -2.3323076 4.289132 0.7183503 -3.9518642 7.514799 -10.689184 -9.109881 -4.9473267 1.2446984 -7.797311 -0.7293573 -6.031443 6.771561 -0.3732582 1.7378125 -9.92338 10.392906 -4.5268636 -6.930124 -5.6031194 0.9288418 3.6987023 0.9115159 14.10773 -6.467319 -6.169463 9.410725 -6.479989 -7.701784 -2.3977838 -3.805349 -3.3890655 11.822299 4.8210545 2.032452 0.02396737 8.441827 7.9005256 11.115014 2.4329627 7.602361 -0.3492322 3.6342921 -10.298225 8.2010355 -1.5671461 6.7693696 7.005537	2-hydroxyoctacosanoic acid is a 2-hydroxy fatty acid that is the 2-hydroxy derivative of octacosanoic acid. It is a 2-hydroxy fatty acid and an ultra-long-chain fatty acid. It derives from an octacosanoic acid. It is a conjugate acid of a 2-hydroxyoctacosanoate.
10323855	-0.65857965 4.2350135 -1.2492257 -6.7875257 -8.089284 -7.4058166 -4.6874647 4.891807 0.4243844 11.7867985 4.5672007 -3.9084046 4.9259415 4.5222883 4.275275 -5.766964 10.577869 -0.28494623 -16.806772 -2.4363008 -1.1843734 -10.400623 -4.584249 -10.834927 -7.130883 -0.8941791 3.886018 19.235964 -6.074384 -8.120306 -2.6587207 -2.6058733 3.4179482 6.3882575 9.773522 6.780154 1.09047 7.694177 -0.29358542 3.4517412 1.8474545 -0.4877329 2.8468196 -8.483414 -8.464278 -0.8370221 1.7646146 1.2361196 -3.0719047 8.418812 9.746478 -2.9967122 11.0251 7.77795 7.017315 1.9374938 -3.6214726 -2.241342 -1.1372168 -6.7096515 6.95185 -10.913677 0.34846228 12.8212185 -4.397605 2.6468823 5.1435018 1.1346979 7.371723 -0.24679732 3.2396655 5.762159 -13.369822 4.3967457 -1.5344164 -0.68849134 -8.130008 7.0617046 5.669496 -0.54084355 -5.8241377 -1.2381043 0.005371215 5.070317 3.531317 -2.1579952 4.484023 0.83622456 10.462023 -3.4054072 -1.5043036 2.9559429 8.01394 2.6801515 -2.260349 0.7226585 7.36208 1.5029416 1.5471678 -2.8413193 4.750153 -2.3271804 -9.092922 -4.6944537 -1.4580032 3.690889 -0.5682096 -0.5331036 4.2263174 7.0171185 -4.8595314 1.3803684 -11.615751 -5.149837 0.6639076 -3.3026154 -4.2616825 3.3329256 6.368178 11.939037 7.765585 0.697692 2.7116547 -0.5134436 2.9191055 -17.23633 11.613789 10.564261 -2.8819757 12.773844 8.111927 -0.10547593 -11.916973 7.926206 14.656064 1.5118697 0.83484954 5.0820975 21.222107 11.342275 -9.317036 -0.5249598 -2.2842286 8.398143 10.496316 -24.417511 -5.508186 6.021667 -14.736344 2.0422838 -1.5369499 -3.8217325 -18.772724 7.708233 2.2646985 0.3140712 9.825978 12.749812 17.66644 -7.237104 -15.360754 5.310907 -4.2920604 -11.026667 0.38366526 -1.7046256 12.266354 11.220324 -12.258759 1.0975075 6.1775317 11.834959 2.471949 4.133006 -4.793422 -5.5959435 14.827823 12.538516 -7.0169635 -3.4425251 1.4534848 -2.2148921 -12.686057 -0.776417 7.2672276 1.8427615 -8.509959 4.5086703 1.6107608 2.3980536 5.986206 12.12424 5.490907 -1.8414913 3.1988044 3.959758 11.641359 0.49753267 3.1775932 4.904257 -5.356466 -3.985801 4.7257986 10.1381 -3.0690434 -2.1837375 5.6289268 -4.3431697 5.1289873 3.6445289 -2.0859137 5.157322 1.6620806 -10.874908 4.749571 -0.16661896 -2.7358162 -0.18558443 10.209746 -0.93568766 1.0886403 4.1872373 -7.953499 8.341122 -14.816574 1.122316 -2.770007 5.886702 0.6103821 0.92904866 5.216631 4.597113 -1.4929392 -6.093399 1.6266352 1.9625194 7.251364 -4.4073243 -7.5475354 -9.344654 -1.7882807 3.9141786 -3.4614038 -2.449016 0.19704649 -0.3023272 0.98595 -0.34626248 -6.728998 3.0083983 6.7663665 2.7378922 -2.3743474 3.075833 0.13122578 -1.8318435 6.5694404 -7.096955 -2.6253846 -0.80586845 -3.2382443 -8.94209 -3.856863 -0.70347905 -0.4415043 3.0845616 4.467116 2.031544 4.5418487 -2.3331254 -3.2195191 -1.984248 3.7333314 8.887762 6.2299805 6.332911 -3.716987 2.1822407 1.9825138 -0.5739983 -15.010113 6.9730296 -6.979841 -0.9835088 7.810523 -5.1687484 -3.9727597 -2.3791995 12.718691 8.655675 10.685941 1.760561 13.017954 1.1586316 -0.78426254 -12.4534855 6.228954 3.8162203 6.1825356 5.790409	Yanuthone E is a class I yanuthone that is 22-deacetylyanuthone A in which the primary alcohol has been esterified by condensation with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a dicarboxylic acid monoester, a tertiary alcohol and a secondary alcohol. It derives from a 22-deacetylyanuthone A and a 3-hydroxy-3-methylglutaric acid.
70788963	-18.991997 40.689198 -36.935413 -18.463877 -14.00678 -54.222637 -14.696111 4.701571 -25.183992 15.87427 2.835385 -58.20328 0.70819277 5.261156 -28.224174 -10.308765 5.181553 10.92613 -63.65602 30.180311 -62.39383 -47.1903 -34.14852 -51.44585 -40.206078 29.235611 17.850824 41.359715 -32.040592 -45.414986 2.7271502 -28.147268 9.717817 67.72414 52.281975 23.8372 -37.996365 6.569943 -18.602999 39.88048 2.0731962 -1.6409739 -17.611507 3.0380416 -66.09602 -28.14919 8.6977625 29.15961 -0.98006725 39.71568 35.227276 2.901123 26.444523 35.15317 26.636614 -5.525243 27.810736 10.310018 -18.973282 -20.46961 -6.2548013 -18.109272 37.71834 55.315613 -45.133556 16.628551 49.31131 58.02878 -3.8422146 -10.0858555 -4.2393274 61.38399 -78.35157 -38.504898 -4.7798233 -33.067047 -71.29079 29.883774 44.10513 64.617744 -39.371693 -38.50028 -6.527346 82.44864 32.420933 -18.830019 29.246729 16.778242 84.89683 -29.2401 -21.083523 1.3224562 -14.271184 41.889263 -47.48383 46.308514 4.126792 -0.71351284 -22.968824 7.0889606 17.918566 -24.720284 -63.446106 -24.620258 55.603355 -22.758667 -14.235964 -16.958326 -21.581955 88.82997 -48.852882 -49.473328 -64.33901 -0.20758931 40.892666 -29.267239 28.998352 23.681442 37.538177 59.9359 29.216877 -13.466274 -63.73247 -15.378508 67.96221 -85.12898 126.17144 55.239887 5.2028937 64.96263 87.10603 -21.676445 -75.99903 73.35503 93.189316 -10.163527 20.552168 -1.1139123 86.75369 45.992317 -17.756123 -37.476135 6.5098205 67.506836 79.76452 -50.018192 -25.04013 68.3524 -69.11213 -9.151302 6.9595227 4.6051955 -87.321945 14.887776 -1.6324444 -39.84321 81.417854 26.781088 57.67797 -63.902714 -62.811024 18.904968 -91.52254 -38.136528 17.75586 -54.772064 98.28552 55.702168 -44.19031 -29.47931 -37.695095 50.565346 38.748764 -7.2668657 -6.6026683 -48.115288 62.817215 98.025314 -54.812588 -43.338367 22.163382 -3.430782 -34.622116 -11.010899 59.336807 -25.29785 -18.754341 31.710064 48.432972 23.72993 85.73843 62.512566 31.462505 -34.443256 -29.20527 14.467846 30.098232 20.441622 7.573627 -7.8221054 -13.313958 -64.14793 39.79813 64.31998 -4.288936 8.607964 33.555664 -5.239776 21.033026 27.742 38.269497 10.557686 29.907652 -5.0847607 48.289555 43.03769 -28.265087 -11.7003355 -9.842614 0.46502957 33.73524 -34.272488 -34.634155 -0.31763032 -95.80457 -24.908497 -10.401616 -16.872272 -48.589294 17.950783 -9.240511 19.56962 -22.517073 -23.80744 22.638407 17.313232 39.507244 -3.251587 10.508156 -4.347571 24.826128 -26.374556 -14.058493 -9.157174 6.0580287 -34.74484 18.922794 -4.8927813 -19.279736 12.679903 86.19058 34.55062 -26.794922 39.605488 -34.499496 29.274046 67.7762 -53.805447 8.0409565 -15.894273 -11.257213 -46.695927 -62.839745 -2.7391574 -19.689861 0.7912692 24.036043 30.456575 68.65586 -0.5120368 -12.041381 -16.956953 5.4195256 41.723034 49.85089 -36.67259 7.476303 4.710585 -22.959948 -41.293694 -75.1859 -20.134064 -26.751118 37.168247 63.503933 -32.815895 -17.844894 17.68564 53.081913 -8.225955 54.687252 -35.147785 68.31425 -29.049427 -10.024763 -66.86732 20.868496 -8.8371105 13.60825 24.698868	Nisin is a type-A lantibiotic containing 34 amino acid residues (including lanthionine (Lan), methyllanthionine (MeLan), didehydroalanine (Dha) and didehydroaminobutyric acid (Dhb)) and five thioether bridges. It is obtained by fermentation of the bacterium Lactococcus lactis and shows particular activity against Clostridium botulinum. It is used in the production of various processed foods to suppress Gram-positive spoilage and pathogenic bacteria and so extend shelf life. It has a role as an antimicrobial food preservative, a metabolite and an antibacterial agent. It is a macrocycle and a type A lantibiotic.
4830	5.4163575 8.140986 -3.5140862 -4.730364 -1.0311509 -3.0379984 -9.888251 5.2976 -6.8050528 5.4988 6.5272527 -8.625681 -1.9882994 6.3638306 -2.261771 -2.4913013 8.252708 1.7369845 -5.000803 4.9545903 -6.0555673 0.8978796 -8.772276 -7.9927588 -1.2682813 1.3315402 1.4069536 11.444629 -3.7193618 -4.576719 0.48774362 -0.6813138 0.36782455 6.477688 3.686745 -0.6622755 3.8089359 3.9063797 -1.4301262 -0.06936404 -7.1489882 0.19909064 8.222872 -2.2634177 -5.6080775 -0.38585865 4.033763 -5.1118813 -4.4512305 0.77449876 6.390981 0.513188 0.9937375 0.6513746 -4.3034415 2.3864532 -1.5642114 -2.4645634 -4.223152 -1.2964072 5.5184507 -4.2019873 -2.1482577 6.3881807 -1.6971288 2.908826 -0.91866463 -0.26338142 1.7098609 2.3142087 -0.8723127 1.7979391 -1.8509799 -1.2301824 -0.22618455 -2.8869 1.7946736 10.400886 7.691312 7.8011284 -4.103705 -7.291126 -1.1448407 5.634741 4.21674 -7.3801875 2.0659478 -0.90908396 14.001357 -4.785487 -1.5957578 -4.2349205 -3.2123551 2.617547 -4.302155 5.8693533 -3.9899235 -2.885616 -7.5489826 2.7378213 -0.12092592 -6.7395077 -7.1998253 -2.2784243 1.5097827 4.1474032 -2.0983388 -4.929213 -2.248914 6.4096503 -2.2983077 -0.1321589 -1.7201328 0.2823717 9.902547 -5.527825 1.5793198 1.4291617 3.2409525 7.854346 -0.37116054 -0.33647093 -6.2713327 0.7722064 5.333939 -7.820118 8.874969 7.8288007 3.1918483 5.7593985 6.705636 0.021029279 -13.927247 7.4584064 8.701906 1.9632692 1.1980665 -0.07202493 5.6079345 4.13011 -1.8671262 0.37203467 4.2471085 6.206078 5.730672 -6.154507 -6.915521 9.0140705 -4.2706532 3.570965 2.2639184 -2.7049491 -4.545575 0.48635823 -1.6333447 -0.82593787 4.690229 3.9388444 5.6325555 -4.554482 -5.0989523 -2.7089088 -8.76897 -4.8383446 -2.3903246 -7.3424783 12.913181 4.425361 -4.173573 -2.0550263 -3.4206147 -1.6418704 6.5284643 -1.2099013 2.0487258 -1.806568 1.1010759 3.3367527 -8.191864 -1.1005248 7.227543 1.109932 -6.8562007 1.212674 7.021791 1.1546626 -3.3004053 2.4671292 -1.5624384 4.710507 11.137416 1.4591471 3.7986903 -4.060791 -6.438235 -0.16648832 3.7523925 0.25780213 1.3804567 3.2679546 2.7560477 -4.3360643 1.3782244 4.2634954 3.6182265 3.808367 4.158989 -0.93234146 2.780747 7.6732316 1.396786 1.195984 0.620937 -0.93099636 8.518156 -0.8876287 -1.791646 -5.9079657 -2.0485022 2.230016 7.714753 -6.10069 -8.074612 -6.0008545 -7.5813594 -2.2149186 -0.3613622 -2.3982918 -1.1188071 3.0249615 -1.7850782 2.1464224 1.143524 -1.8798517 1.3960762 5.3029814 0.5610793 2.0298975 1.0819696 -4.3927746 -0.7366815 -5.8792915 -8.641173 2.1734931 -6.48619 -4.3219333 4.487227 4.614833 -7.232474 1.4242806 9.177285 5.0509615 6.6355205 0.31160447 -4.7779546 4.6301084 4.995812 -6.5678678 0.60310507 -9.816512 -4.855542 -1.1623299 -4.8429685 3.5961792 -5.2127376 -3.3705063 -2.608459 -1.8115855 5.302333 3.2173471 -1.1513289 0.48604506 -0.052810423 7.7983375 10.485243 -5.4302917 -4.591646 -0.6806983 -6.3980308 -3.7105293 -10.663736 -4.892137 -5.7025595 1.4269676 2.1289773 -4.8873544 -0.5909298 -2.5163786 3.4119825 -0.24950816 3.5653722 -1.0396187 8.873532 -0.6271041 1.4153956 -9.187234 3.356195 -1.2148023 0.1362656 7.5029635	Pipamperone is a member of the class of bipiperidines that is 1,4'-bipiperidine which is substituted at the 1' and 4' positions by 4-(p-fluorophenyl)-4-oxobutyl and carboxamide groups, respectively. A first generation antipsychotic, its properties are generally similar to those of haloperidol. It has a role as a first generation antipsychotic, a serotonergic antagonist and a dopaminergic antagonist. It is a monocarboxylic acid amide, an aromatic ketone, an organofluorine compound, a member of bipiperidines and a tertiary amino compound. It is a conjugate base of a pipamperone(2+).
50937014	-2.2965922 1.9260083 -1.0505928 -0.68675345 -0.5175278 -3.460777 -4.625242 0.22283688 -0.5890093 0.872303 2.0611804 -3.500187 1.2574401 4.4300184 1.5082692 -1.4995426 3.1758723 1.2891688 -7.255138 3.63866 0.14382228 -0.56952584 0.16828847 -5.644586 -0.6015302 -0.8898429 -0.7456299 4.532161 -1.8663915 -2.9952877 0.40782654 -0.8715465 1.9499787 3.196679 1.6161145 2.510158 1.1666653 2.4496534 0.8048938 -0.44441944 -1.2996343 1.5715238 0.059173275 -3.3665364 -1.9228113 -2.3707407 3.2944992 -1.9214408 -0.6480568 1.0811032 4.735721 -0.08717471 1.6083119 3.3724027 -1.4366324 -0.88000405 -1.326161 -2.939385 -2.007722 -1.5098326 -1.9989499 -1.6655403 -1.1609051 3.9752977 -0.629688 0.6774887 0.5146847 0.2960571 -0.3356239 2.9408057 1.3211377 1.8009368 -2.5260766 0.1762191 -3.1239254 -0.43943396 -3.7920024 3.2201853 4.1156797 5.329642 0.22506905 -2.5799644 -0.18343958 2.885506 -1.0237013 -1.8797654 -0.5778665 -0.91469336 4.9865522 -0.17668653 -1.7827511 -3.3873136 0.5380576 1.0136226 1.4249529 0.76747566 1.4871622 -1.3576688 -2.6566443 0.45751205 0.7372744 -1.9563409 -3.2682097 -1.6856437 0.26461688 2.0661564 0.9710305 -2.6502438 0.17995292 1.811044 -0.4909441 -1.6864249 -3.4768574 -2.5360734 3.062722 -1.6226225 1.9883183 1.7896032 0.6362298 3.4718976 2.2215946 -1.6948045 -1.9046319 -0.65329635 3.7064211 -4.000977 4.4792433 2.3579888 -0.8695507 1.5281073 3.3140228 -0.2773108 -5.148255 1.843356 4.80201 1.3863993 -1.2551179 -1.7555269 2.9666946 3.7036045 -2.100471 -0.20902015 0.37269327 1.2351377 5.5361676 -5.5477004 -2.6540506 1.7086377 -4.038702 1.7495198 3.417128 -2.6984894 -5.5536003 1.8826214 0.032360353 1.4838512 2.569231 0.9633053 1.2234266 -2.798085 -2.5545278 -0.32004085 -0.91208386 -0.47162047 3.5638237 -3.2693267 6.191364 3.6322832 -1.7368402 -1.7956147 -0.38896495 0.25011107 4.454776 -1.7418424 2.5127666 -1.9312589 4.408124 1.0651554 -4.514817 -1.4073021 4.3710194 -0.9867804 -2.171192 -1.7698553 2.878583 -0.18916577 -4.4779367 1.2136755 0.8319951 1.0312405 4.1625896 -0.4304114 -0.52075046 -1.450656 -2.7830517 -0.61884284 1.4616929 -0.43180126 1.5537735 -1.0238172 0.012794845 -3.195181 1.1482255 1.7786597 -0.12838343 -0.64525336 0.5232668 -1.1786338 3.6963737 1.5965503 -1.6520711 4.661972 1.1104119 -0.59555143 4.612044 0.955633 -2.4495382 2.7643733 2.5406873 -1.0307423 1.8178521 -2.1945362 -4.132416 -0.21488145 -5.19272 0.671943 2.0932798 -0.68000364 0.2353298 -0.51899755 0.7146511 6.289524 -1.4977663 -1.5467544 -1.0015084 1.0762912 -0.96557593 -0.084411725 -0.62744325 -0.51271063 1.1766058 -2.814081 -1.0310225 -0.11098352 -0.4787614 -2.1164563 2.6909108 -0.26159015 -2.8876014 1.8821357 1.3466063 2.4905663 3.518543 -0.013927832 -2.2896397 -0.3449058 2.5024652 -4.9559026 1.6675489 -3.65473 -1.467546 -2.5755832 -3.339346 0.043284267 -2.2485332 -1.2275949 1.0791639 1.6198211 1.0162221 0.5643056 1.7358075 -1.0873995 2.2249568 7.3185463 6.255876 -2.0604 1.3858871 4.1906314 0.022935718 -1.1215034 -5.2877336 -4.347466 -5.125621 2.3232524 2.60371 -1.1807319 2.7674198 -1.0273604 2.4911993 -0.57035 3.0452373 1.3190092 4.728838 -1.7214923 1.1063414 -3.1598465 0.13510492 0.74268717 2.8107069 4.391197	SureCN668028 is a nitrile that is phenylacetonitrile substituted by a carboxy and a methoxy group at positions 1 and 3 respectively. It has a role as a metabolite. It is a methoxybenzoic acid, a nitrile and an aromatic ether. It derives from a phenylacetonitrile.
25200515	-0.6400183 4.2796326 0.24950415 -5.8342633 0.28855214 -7.6639366 -3.3593779 4.395515 -4.3726377 2.6995418 2.945184 -5.021081 0.5865572 -1.6064581 -0.5940541 -5.1972475 0.04167951 -0.27892172 -5.194175 2.2453327 -5.966728 -3.7986832 -2.4684463 -6.258098 -0.09130461 1.9026611 2.2832646 3.6216877 -2.6385121 -6.5048127 -2.548551 -4.585625 1.32394 3.4627173 0.8927245 3.0704925 0.023521021 3.4621053 0.7322929 6.8325644 -3.887954 -0.26862645 1.7613763 -1.7307899 -7.1423264 -0.8474916 1.6285027 0.65388584 -3.3346057 3.738769 5.686792 1.480709 2.6160161 4.017538 1.4466747 -0.8395608 1.3124143 -3.1743436 -3.0136547 -0.48762396 0.4413022 -1.1094581 1.9539254 1.3715011 -2.8097486 3.9325721 1.4322255 0.78529185 0.3028199 1.4191946 0.80819714 4.5010796 -5.2610307 0.120003894 -3.3659744 -1.3984108 -2.88397 0.61020637 0.8728006 5.6413345 -2.2286534 -5.0161266 -1.9410937 2.2739377 1.7184149 -1.7143993 0.9496386 2.288124 2.9993687 0.5708378 -0.9585527 -0.732439 -1.1237054 2.9621162 -1.1679621 0.7749269 0.33065355 -1.171821 -5.422948 0.07908593 0.3356334 -0.14996193 -4.2946672 -3.640574 0.212485 -1.1478758 0.1555904 -3.2400048 0.81969666 3.3936543 -3.1232836 -3.3117955 -5.1887994 0.088063344 3.467846 -2.4227896 4.7650137 1.7766185 1.2928923 4.390249 2.6018732 -1.4911191 -4.1226797 -1.0645021 4.199516 -5.7198563 5.4849615 7.586075 1.6946232 0.9140645 7.8984184 0.10311177 -5.0354805 4.5336 3.9896393 0.5027811 -2.1661828 -2.7447338 6.8704624 0.68154585 -0.9418501 -1.1874721 0.9791057 5.6694326 8.649733 -6.8656163 -0.5439131 2.9712515 -4.947508 1.4214605 5.224156 -2.5165038 -6.9154077 0.2188139 -1.1795005 -0.30622086 5.285531 1.5576112 4.921969 -4.4466753 -6.8120937 0.1359797 -2.7427542 -5.0744114 3.0843463 -5.1182356 8.751614 3.1958883 -4.5065885 -0.17026201 -1.3770975 1.7652237 3.6440356 0.9344581 2.2524858 -4.3023863 6.7161016 3.965829 -6.675285 -7.335544 7.9648433 -0.6449 -4.778808 1.794216 4.1554523 1.7149633 -5.1412053 2.2395213 0.5136409 3.436776 8.040461 3.5370116 0.50964516 -3.2254128 -5.5560365 -0.014277056 3.1099377 3.3924673 0.5930096 -1.4664001 -4.581991 -5.826649 1.5313392 4.226464 -0.96452075 -1.8324188 3.4457376 1.6289412 4.3668604 4.3952365 -0.41732037 2.8311465 1.1426021 -0.8930586 4.4775004 1.2546368 -6.6490064 -0.80934 2.136364 -0.6471488 1.7183496 -1.2737023 -5.6099405 0.7571838 -8.678179 1.4152598 2.1339622 -0.2993629 -4.629998 0.7561759 0.3576307 4.1247797 -3.91979 -2.467876 0.73465526 1.6873558 3.0362995 -1.2647283 0.4962157 0.49398014 2.6836114 -0.6679816 -2.5336447 -0.5707218 0.64742666 -4.3310823 1.5535471 0.51482224 -3.7630281 2.5412326 5.211384 3.7008262 -0.52693534 1.2709012 -2.8537455 1.1748568 6.2068305 -3.6931233 0.9049858 -5.109952 0.82752115 -5.0158954 -2.1008368 1.2043129 -1.1117548 -0.029128484 -0.41001457 2.5575314 4.1213794 -0.3561033 -1.871494 0.65011203 4.348535 6.8172107 6.7016435 -1.9309486 1.1509932 2.0427694 -2.330221 -1.4187844 -5.15356 -3.0654526 -2.752442 1.7987604 4.736433 -1.0963942 3.1841803 -0.13116652 3.827819 -2.0990336 8.24016 0.06852512 4.137425 -2.0893993 0.10994413 -4.818798 2.225503 0.81508386 3.3168082 4.01841	N(2)-phenylacetyl-L-glutaminate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-phenylacetyl-L-glutamine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N(2)-phenylacetyl-L-glutamine.
9543827	5.8892107 14.275011 4.6711392 -12.798365 -1.7064424 -10.815405 -11.033355 4.288312 -16.57546 11.467643 21.827045 -12.633847 6.7392673 -1.1384748 0.7064313 -6.6877513 6.2777095 12.620713 -21.105453 2.6427658 -3.9133792 -2.2775753 2.7713184 -18.974453 -8.118005 10.632916 2.1926367 19.726307 -9.995546 -11.09263 1.7459562 -11.767446 -7.614226 8.200693 22.341198 12.846546 -4.178453 21.510067 -0.66786885 11.853207 0.5677007 -17.970606 -3.879548 -5.4506783 -17.49038 2.6900973 -2.3435385 6.2748785 -5.045776 11.539589 16.699467 10.566776 13.191426 10.814116 7.218318 -12.268405 -0.7290822 0.42207724 -0.3861873 -7.2314043 -1.5364388 -19.680222 -0.50875026 24.28394 7.5892324 2.4826536 3.1679816 -1.2243035 10.011499 -13.57232 4.5111265 -3.280655 -8.384761 6.534827 -3.3662832 4.654449 -5.6504617 15.976359 6.7121415 4.9260936 -9.79109 0.36524057 3.291555 18.748343 5.6614556 -0.38829818 1.3781329 2.8493998 22.95397 -16.176447 5.5161204 7.7071514 14.215933 -4.278618 -2.6355596 -2.1118395 1.4348006 1.2085402 6.749102 9.95777 9.728673 4.2851152 -10.370027 -1.958373 -17.721983 10.368569 0.83360475 1.7211918 7.7515087 16.191576 -8.566262 4.6155043 -19.783566 -7.8852034 -0.19279975 3.8530016 -12.8008175 13.034582 12.871703 16.60683 25.862936 2.5248802 0.08340071 0.0126016475 15.813697 -34.802895 17.923643 25.733147 -4.4603176 19.206572 20.318262 -14.454631 -8.83356 7.751845 16.746271 -6.4039288 7.55075 2.918452 23.893599 6.5698237 -9.24346 0.39099863 3.9989543 8.346777 19.68979 -30.122326 -8.006089 20.950943 -15.80138 -0.09051511 1.6863048 -1.7817633 -17.585697 4.4841495 -7.245055 5.0938463 4.7758026 18.996626 29.744656 -5.6823 -21.346771 8.381545 -6.0288568 -11.786889 17.618998 2.6018426 8.352758 19.749859 -8.657363 13.353366 4.3973584 15.196561 -2.316363 6.0074635 -2.2087042 2.5677047 25.242058 7.8296146 -18.113047 -15.275861 1.0956097 4.5857773 -9.171008 1.5102755 14.173287 5.5154166 -6.065186 -0.6189309 9.5516615 14.767092 3.706028 23.140503 0.19424653 -1.9778937 3.521129 7.256361 10.101502 10.905939 10.940921 5.570646 -5.201266 1.6901975 5.5912523 2.9369395 7.0548544 -11.654819 1.7441819 -6.116137 3.1440744 -1.6000202 -9.04831 2.4943767 13.816723 -18.48335 4.2682843 -4.184784 -2.5965478 -11.079053 15.221244 -7.741761 -7.662584 17.49078 -12.477879 8.942177 -34.00793 9.045082 -14.531159 -1.4363928 -11.361302 11.517435 8.940868 4.283215 -5.4522605 -12.4103775 5.2671347 2.184475 22.786787 -3.2986817 -15.113997 -7.268403 -3.799018 -3.565167 5.3802824 -5.164598 1.8888909 8.391153 -1.1902738 -0.82266176 -7.7516823 22.105957 15.849102 1.7284374 -3.2644253 1.6383626 8.201916 -9.881279 16.723415 -8.974977 -16.203444 -9.795376 7.672994 -10.4954605 -4.4580216 -8.852754 8.245294 1.6264278 8.309739 -9.243069 16.53801 -6.12446 -10.559215 -5.325961 0.7984196 5.0890594 -0.99827874 26.39426 -4.496724 -2.0799706 16.341866 -8.624163 -12.42037 7.8376417 -7.1446943 1.7110797 15.858331 14.4615135 3.7748213 -9.417803 13.173092 13.195871 11.984043 4.0158453 12.223053 -2.0689983 9.624026 -7.6654944 6.873892 0.17181502 3.5574706 6.295304	1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and a hexadecanoic acid.
14274981	8.798786 7.406575 -1.1217444 -10.522417 -2.748974 -10.037811 -8.707486 4.931253 -3.7897918 11.895312 10.163362 -15.399668 0.12510459 7.194187 -0.24670446 -2.7966032 5.891179 1.3963823 -14.855623 4.97876 -14.141229 -10.746486 -9.169829 -14.3221035 -11.843844 9.804281 1.4663014 24.670326 -7.503787 -10.495154 3.0503855 -2.2434483 -4.296175 11.098068 17.53223 5.0205927 -8.118975 17.395596 -9.903871 8.171325 -6.6950364 -7.155997 11.164613 -2.266311 -11.540921 -5.9242435 1.2607945 1.2767242 -1.6605368 12.700421 12.256661 -0.9720074 11.2813635 3.2811573 7.019029 -1.767147 4.149105 3.988453 -0.9874317 -2.8502915 3.1730118 -19.431215 -1.7979401 23.671783 2.2716148 -0.83616674 1.6188012 2.5048223 6.04236 -5.643276 -6.217135 1.481481 -10.404084 4.6418977 1.903471 -5.555992 -3.5933533 15.303559 4.9586873 6.696713 -10.17881 -1.552613 -0.02188094 14.851229 5.5286484 -8.6248 8.471612 -1.5997354 25.80156 -11.732236 5.7775764 4.7230225 2.5715718 0.839406 -1.6494358 5.1345434 -1.0587642 1.4230903 1.0855516 7.115539 4.9671125 -4.560719 -12.759934 0.6550304 -4.69452 10.06447 -6.7434053 -7.1143184 -3.0635319 17.14825 -13.257102 7.289401 -4.1624975 -0.9709847 5.940079 -6.0934143 -1.2421099 4.006338 11.426065 17.146717 15.042083 7.837217 -9.384794 -2.3055768 10.13958 -25.765928 16.880724 15.011576 -2.994923 13.44754 18.576715 -6.7839994 -13.024103 5.876282 12.76003 -0.6457443 9.54792 8.162707 20.787403 5.3763256 -14.332272 2.7180858 0.29527354 9.536958 10.504688 -21.383423 -10.363633 14.688704 -12.953822 2.423479 -1.3727317 -4.304125 -12.379609 6.0198965 -0.23893207 0.22353916 9.783762 15.067733 20.153854 -3.0323782 -16.210865 4.03719 -12.373195 -12.938241 -4.6813354 -0.7266249 12.199253 11.180883 -8.871206 4.722309 2.7040157 13.179773 -2.1303756 4.350315 -5.4155116 -5.1299033 12.03009 14.804365 -17.1518 -13.526092 0.22082107 9.296339 -10.09638 0.8789792 13.277649 5.4493985 -3.7169015 1.5942204 8.676059 14.691266 8.867318 20.0257 1.6593623 -7.2379556 1.9653274 1.6153201 7.0754185 8.686977 8.114202 6.1669474 -2.9418933 -1.3147961 10.857284 11.654945 6.4019337 -1.6964105 4.634402 0.21717332 1.7510326 6.7563276 -4.4725127 -5.2017903 -1.5734491 -15.616867 0.6783808 2.3927794 -5.7317886 -5.7053013 6.908138 -3.056088 1.5054308 -0.47245726 -9.98535 4.595654 -17.714308 -4.6140776 -8.995429 2.0656366 -7.679783 15.28379 0.09362961 0.8728421 -1.0506964 -7.3376245 4.984967 4.1719623 15.66447 1.4482543 -3.3832963 -6.2214546 -8.212619 -3.7592418 1.5533936 -0.36592886 -2.0019476 3.9304893 1.7476714 2.1501925 -7.012552 0.94892824 8.345171 0.072035246 -3.4531085 4.38364 0.77671576 4.5418286 11.114507 -10.707705 -5.514892 -0.37042615 -4.3594675 -2.3892918 -5.852636 -4.2215633 0.94345605 -2.9859238 1.5272253 -9.9206705 12.494742 -3.9629135 -7.2026696 -7.84395 -3.6339746 9.607167 8.628115 6.8064327 -4.802906 -5.8494854 6.295546 -12.318179 -16.302916 -4.379189 -3.5065053 -0.4392158 10.135102 -3.5107214 -9.841253 -2.9660258 15.466686 9.7546215 11.495012 3.0229812 18.109146 -1.7422466 -1.3864748 -19.52649 6.3718214 -3.830801 4.594222 9.9034	Cholesteryl nonadecanoate is a cholesterol ester derived obtained by formal condensation of the carboxy group of nonadecanoic acid with the 3-hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a nonadecanoic acid.
136032508	-1.8392432 14.10546 0.12479924 -0.4925706 3.5456438 -23.918495 0.6395587 7.545442 14.190482 6.5114617 6.0782914 -10.912019 -7.406448 12.470069 4.93213 -2.8583102 6.7022977 -6.720268 -30.178644 13.548751 -11.924436 -18.639355 -17.597963 -6.1854243 -11.766976 0.8998516 0.2868586 10.617713 0.37675428 -11.449621 3.03257 0.062944666 4.8265376 11.086684 19.89626 3.3746417 -0.79689187 11.611461 3.3456802 -4.2516675 -8.431177 7.361484 -4.141581 -4.968232 -10.53494 -0.76877064 3.0861237 4.751793 1.1414874 14.450408 14.613325 -5.2923665 10.2106495 7.7485313 17.16183 -4.447997 -2.7878635 3.4804142 -8.70544 -6.9008193 4.632429 -5.679188 7.9238634 8.176462 -10.07341 2.511902 5.5892787 5.199443 3.1327362 -2.0724993 2.5436604 4.717534 -21.157227 3.619093 -1.9556017 -2.2944136 -20.70615 12.921606 4.7359805 6.105993 -11.547404 -10.608911 -2.8323503 6.810931 1.9337623 -3.3624563 12.446995 4.060199 11.296238 -8.095542 -5.278764 -1.2142041 3.791828 4.5524797 -7.4007907 -0.08551 12.536807 -1.2927593 3.09054 -3.021013 9.75352 1.1546172 -17.011955 -1.1467545 8.037031 -0.94486684 1.3553656 -1.2346346 2.804436 14.137784 -13.557338 0.16625723 -3.6795437 -2.0873291 18.813784 -7.732022 -0.73656493 4.449535 14.166404 10.321571 12.541209 0.98508775 -21.181555 -2.8299708 12.26593 -18.608952 27.297892 10.945271 -8.773934 15.685532 5.076827 6.6508536 -21.25857 20.41767 28.474472 2.2594419 8.667323 -2.0454776 23.595825 19.549866 -1.2291007 -5.3382 2.005622 11.141112 25.065296 -10.891916 -6.7518463 24.678366 -19.393576 1.1670862 12.506521 3.955188 -23.956186 3.592833 -1.8094141 3.5340424 22.607084 14.0100155 20.308933 -10.3534775 -15.397407 -0.051583182 -21.120758 -3.882444 6.47459 -10.605811 31.741508 11.051566 -13.542132 -2.4885545 8.706025 8.928996 13.485195 -5.0321736 -0.54529214 -4.211288 18.430498 11.080289 3.0284584 1.5695252 -7.6949835 -0.2157613 -6.679474 -2.270364 8.607598 -4.71948 -0.42572057 -5.222356 3.0165339 -5.2291403 14.682826 6.0083356 4.2266154 0.27864075 -3.4105425 6.81975 1.9234068 -4.3117003 -2.2969227 0.05924748 -3.1680622 -7.899179 9.274467 16.187168 6.1151066 4.508765 1.8173788 -4.308727 6.6646814 9.922596 4.5568485 2.0792696 -3.6658285 5.702677 -1.8056805 11.938615 0.3110099 5.635787 5.4172106 -3.3872492 -3.4383154 -11.05085 -6.512717 6.9075136 -8.796707 -11.528901 -7.7402534 -1.5062815 4.127014 -0.12001625 -2.6241705 6.9951077 -1.6414074 -0.36208338 -3.4371073 1.3954242 12.149433 -2.4856236 -8.4928055 -6.7379103 1.9875405 -4.2310853 -4.3657126 -4.989512 9.154637 -1.3029804 2.9482439 -7.351535 -1.7072884 -3.5890267 8.800101 5.9450808 1.299479 5.727889 2.1215801 11.036362 -0.2511627 -18.725466 -4.9820776 0.6985976 -6.0711904 -6.0075874 -2.8840368 0.5800554 1.8140368 -3.0279748 5.740185 5.676889 8.024225 -2.8532178 1.77207 4.005799 7.060595 -2.97363 18.207602 9.260931 -0.12600975 -10.432212 4.0234017 6.078479 0.6584818 -5.992829 -0.21798898 1.7214001 8.311659 -13.157742 -3.2894614 -5.864695 9.416014 -3.0071087 7.1870375 -9.201835 17.429895 -7.16339 2.1425765 -15.907996 -6.291302 0.6570967 5.015369 5.8686724	GDP-N,N'-diacetylbacillosamine is a GDP-hexose having 2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose as the hexose component. It has a role as a bacterial metabolite. It derives from a bacillosamine. It is a conjugate acid of a GDP-N,N'-diacetylbacillosamine(2-).
115069	-4.8759427 1.975509 -6.348852 -1.5967748 2.9935985 -7.9513826 -9.325294 1.1439564 0.21460551 -3.2090812 9.175265 -8.240187 -3.375245 6.2981973 4.9856453 -1.2998424 1.6407057 -0.90542734 -15.279775 6.002194 -9.883362 -4.8679647 3.8880358 -5.1502905 1.4621102 -0.87746364 -2.656498 6.642063 -3.416372 -4.2497907 -4.465664 -3.3268719 6.595625 10.224282 -2.0475202 9.307529 0.35226882 3.4829264 1.0172006 -3.3154583 -3.1522338 -2.4833472 1.5791318 -6.3149395 -2.6238728 -3.0720272 11.413168 -9.988809 -1.5975413 7.237218 4.6557703 2.4581351 10.554345 5.6283603 0.4878303 7.9561615 -9.752704 -2.0968382 -7.732172 -3.3535006 2.0938625 2.0337262 0.65636015 2.8968863 -6.6605163 2.0251405 3.9122276 7.094907 -1.7932632 5.7294965 4.885823 3.6188736 0.47533706 -3.391442 -3.9320629 -3.9423032 -3.9226727 9.246113 15.158764 13.340187 5.2823143 -3.95593 -1.8326346 1.3778049 -0.9308158 -1.3743591 -4.805191 2.4748735 11.08811 -0.33554217 -1.7164803 -6.4810424 -3.3047266 3.9979382 0.015062422 4.6214056 2.2043357 0.67598546 -7.419218 4.542431 -1.9620295 -2.9122343 -9.566121 1.1770481 3.4963214 0.39946985 -1.8958316 -3.4612117 1.2603791 2.4634128 -8.722041 -4.111214 -0.9055064 -5.388634 3.48568 -1.2992475 4.002107 4.181817 -3.784422 9.281439 6.35869 -6.854136 -6.0092025 -5.9614677 7.1070313 -2.6086717 9.049782 0.068090186 -0.069189176 2.6504135 4.924044 -4.4275913 -7.887942 7.585807 7.542516 3.7947478 1.9888947 -5.088879 2.9449973 6.682788 -3.8283353 -2.1179857 -1.4872051 -1.7823079 9.224544 -8.419891 -6.746831 5.1785717 -6.5828867 -2.4388313 8.98988 -6.4541197 -4.8176055 -0.8749766 1.855539 -0.3387992 7.6122155 -3.0595584 -4.164803 -4.9834538 1.6293149 -1.710887 -9.034004 1.191093 4.4848638 -7.0431957 11.514742 4.080283 -6.6998086 -3.7869158 0.2964609 0.9115945 9.513536 -3.2842798 3.250945 -3.6517823 5.61215 -0.91250485 -3.700395 0.12750983 4.3195763 6.538152 -5.1112185 -4.0384665 5.959368 3.5664897 -8.446676 6.9742517 0.11039154 -0.17342801 10.79826 2.9903665 2.069302 1.0558553 -5.372736 -7.6476564 4.7945533 -4.9362144 -3.603774 -3.347708 2.9697618 -13.354757 7.2118654 3.7625642 0.82069206 4.872369 -3.6005454 -1.6043707 5.745094 2.0174546 -8.986245 9.62428 3.2093608 3.5819993 7.001703 0.85788155 -1.3975985 -0.09223808 -7.643729 -0.7463506 2.758753 -10.58335 -8.803556 -3.095147 -1.9619443 -3.5246882 6.5982227 -8.606189 6.8433313 -3.721334 5.8931737 14.145157 3.7337651 -0.13904089 -2.0265005 1.9412757 2.0354388 2.181025 -3.5538783 4.6102104 -0.09806765 -9.461818 -2.6479914 5.191927 -5.743835 -1.1177492 12.095211 0.14227384 -7.6386743 -1.8820748 0.37504017 6.7067156 7.333793 -3.5603824 -9.720031 -3.9208214 4.7070904 -0.4157148 4.2306995 -7.562092 2.6103501 -2.1829987 -2.0963583 6.8184524 -7.536036 -4.428415 -1.8062596 2.9976544 1.2376311 6.266823 4.563259 -7.8729124 1.2567875 14.141556 14.344466 -8.442278 2.146009 6.0955734 -0.5262811 -2.863174 -13.463037 -7.3444066 -5.385907 9.7815895 7.0097423 -2.1235325 6.6453557 -1.49863 6.756741 -1.8293922 5.7299333 1.5504909 4.370583 -7.787906 4.873094 -1.3062083 0.77456164 6.6896386 2.202802 2.95694	2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl is an member of the class of biphenyls that is 2,2',5,5'-tetrachlorobiphenyl in which the 4 and 4' positions are substituted by methylsulfonyl groups. It is a sulfone, a member of biphenyls and a dichlorobenzene. It derives from a 2,2',5,5'-tetrachlorobiphenyl.
91854991	-0.5412664 5.4010124 2.1760375 -0.27351108 -0.42809087 -14.263747 0.54043615 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451551 4.833053 -5.865085 -17.758335 8.219983 -4.079647 -10.964177 -8.237728 -3.4654133 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396226 -0.99299157 3.036323 6.6943026 13.325782 -0.776576 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952364 2.3502762 -0.67497087 1.514681 -1.569937 0.10014412 0.39666215 4.5018044 -1.9016186 15.414293 5.071225 -2.960472 7.086114 0.22778577 10.022839 1.1750827 -3.0089846 7.7778287 -2.6367712 -1.1115576 3.4116178 -6.357154 0.16432613 4.996045 -3.8729384 -1.7793303 2.917012 3.8652372 -1.1532451 -6.938502 0.27618173 3.2820733 -5.74551 3.303668 1.6769507 -5.1550117 -11.56183 9.177495 0.1484696 0.9867764 -5.850927 -5.845757 -3.231464 1.7705348 2.8349092 -1.703927 6.72294 1.0605915 5.8220615 -3.0394998 -0.10691334 -1.6328975 -0.79756767 1.1505303 -1.8160192 -3.2019174 5.7278867 1.8389702 -0.18520994 -3.3552313 6.666837 -1.0396098 -9.955624 -0.81235784 9.087671 3.4371717 -0.91544574 1.8997761 1.2058558 2.5961123 -5.3285875 4.320577 4.440252 -1.588664 12.001198 -7.6564336 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976236 4.213074 -14.001407 10.092953 6.27787 -10.238258 5.289136 -1.43984 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946517 10.015042 -5.3307385 0.6036239 3.3390121 2.511063 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518 -6.2646976 2.156281 -0.113364704 4.6722903 13.991564 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.6168365 -0.45595407 3.0260868 -1.6807264 20.497828 5.0868125 -7.162913 -1.3658766 5.8895903 8.266325 5.8334956 -2.1897256 -2.2215676 1.354154 8.050971 7.9763465 -2.394207 0.44588393 -8.412935 1.2269812 -8.281725 -0.041509658 0.97333676 -2.6934462 4.478529 -7.17063 2.0555234 -1.3354115 4.8625035 3.8601265 1.958041 4.8742566 0.2977135 6.3661575 1.5044874 1.233397 1.5821555 1.157604 1.4895545 0.009337017 4.2301254 9.445969 4.5205545 -0.32026297 -1.6298763 0.15865268 0.031869065 6.067811 2.2066548 -1.6321404 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.2891422 0.01824037 2.7114751 -5.6156073 -1.0715356 -2.666243 -0.511101 7.28597 -2.2033134 -7.75846 -6.5513763 1.8627273 3.6862774 1.2904811 1.3951467 1.3100618 2.691945 3.1052017 -2.3676858 0.59149367 7.776645 0.33174103 -9.196285 -4.4018717 -3.6738207 -2.2958236 -1.8177825 0.24722157 6.9155107 2.0941484 1.0049824 -4.1320863 -1.8529091 -2.3237858 2.428402 2.312421 -5.5802064 4.798779 5.1460443 6.4511976 0.41060448 -11.204771 -4.998458 3.531617 -6.362908 -4.0652924 2.0251517 0.021512855 0.74466044 -3.2730854 5.152135 2.7190123 6.5477266 0.13080625 0.9979303 0.5940475 -0.19151601 0.29277378 11.654605 10.529101 0.02047409 -5.2062483 3.9324453 4.8011904 1.024403 -3.184536 1.3031197 0.3425609 6.616689 -7.39277 -5.40241 -4.20241 8.56161 2.9970422 1.861571 -4.7428527 13.6336775 -0.8220173 2.6260965 -11.273514 -0.8736185 -3.797534 5.5342727 2.739456	Beta-D-Arap-(1->2)-D-Manp is a glycosylmannose consisting of beta-D-arabinopyranose and D-mannopyranose joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-arabinopyranose and a D-mannopyranose.
10473088	6.5878325 12.917992 0.018251866 -7.278482 -3.6309042 -9.1993065 -8.178048 3.916305 -10.391701 6.718506 11.128944 -8.169317 4.7732034 5.8178935 3.1733034 -5.3527255 6.619672 3.5075681 -16.98296 6.8048716 -4.5971465 -7.1236663 -2.1087155 -9.353283 -8.458957 4.2032266 8.521533 12.6071825 -6.7340603 -7.6136 -0.77117175 -3.7146828 -5.108079 6.1665745 15.194802 8.594647 1.0282329 3.883476 -0.59722495 3.7172318 1.4809234 -4.1177635 -0.23959874 1.4101629 -7.91099 4.4976892 -1.2194 1.4476478 -3.1638083 1.8009548 7.3605886 6.5297356 3.8141613 5.3685894 -0.60369366 -2.9578605 -2.8962893 2.7901642 2.5385804 -6.304653 1.3915896 -8.562134 0.38844264 8.738272 1.2535734 0.48453337 4.7326193 0.30267695 3.8506851 -8.714063 7.8638797 0.88206017 -7.537988 0.19481358 -2.6404543 2.7124293 -7.6370525 7.5011673 3.4297678 5.8111653 -4.962894 1.2789081 2.4745119 10.650938 1.6848042 -4.5958257 -4.3116713 -2.2227864 10.735488 -3.9569013 4.0272384 0.93449956 6.150523 -1.5349061 -0.8154304 4.560563 -2.627929 0.17008626 -3.8381066 1.8797934 5.500963 -1.1095495 -7.0832543 -4.707695 -2.728654 5.5853057 -5.7859426 4.77263 2.588165 4.4949393 -6.0079517 -3.1989346 -11.426683 -5.8894005 -0.9926468 -0.6766206 -8.71051 9.036007 5.17725 10.782876 10.964918 -0.16445474 2.8916256 3.4876456 7.966532 -14.760908 9.612107 11.247577 -6.41282 5.3467717 9.440604 -2.3702347 -4.7406588 2.0002136 8.36672 -8.498665 0.59462 -0.16990805 12.867576 2.3283648 -1.1343191 0.90994376 3.4469154 6.5543413 8.552977 -14.57654 -4.0152473 5.9833846 -5.258402 -2.1452417 -2.8573737 -3.6598263 -10.801544 4.9935203 2.1547287 -3.515891 -1.5374436 9.633324 12.30878 -1.8091199 -9.670739 8.777664 2.372159 -5.085389 8.231707 0.54681945 5.591631 8.736071 -1.6849134 3.6601574 -3.682416 12.302446 -1.5876769 2.2602098 -5.020233 4.4746413 12.92784 4.9949765 -4.893016 -6.5800853 3.37886 0.95522714 -11.898293 -1.2139785 5.9447565 4.2166915 -6.6290708 -3.082413 3.752572 6.665476 4.7409987 11.198154 2.4137263 -5.3873 6.4005194 6.9921193 8.806847 1.4477946 6.4662323 1.2615608 4.438346 2.8416145 0.33642116 -1.5276849 3.1433475 -3.3876727 1.6706057 -7.476317 7.2275114 -2.9635081 1.9213139 3.6998246 7.329263 -6.058485 4.7701516 -3.1788757 1.2395498 -7.010154 5.248785 -3.861887 -1.9286902 7.3692317 -3.3365579 4.4013176 -12.946452 3.9251451 -8.652513 2.171963 -2.710466 7.479505 3.6719184 2.7336543 2.692995 -3.5839229 5.3080215 -5.5546317 3.2690053 -5.1035466 -7.3641567 -11.625205 -5.5931945 -1.8618286 2.1601088 -6.783744 2.7632725 6.7191124 -6.297635 -1.2008758 -5.439461 7.3226085 7.7703686 3.394402 0.89904344 3.5509932 1.4490994 -7.324892 10.011993 0.83021975 -8.696242 -3.9798172 6.1517386 -5.994647 -4.0037026 -4.2382336 1.7172804 5.886695 12.246849 -1.4856629 7.934755 -2.2942066 -2.1038353 -2.5136251 -1.2017272 0.4017869 1.9526187 10.6554 -0.07167142 4.1367745 5.962976 -4.0930986 -8.83405 7.7732306 -3.1363401 5.747205 8.100117 4.8256593 -0.63404757 -0.23996192 8.616655 6.6229916 5.999256 2.055422 4.4712744 -3.208387 -1.0063863 -1.6482575 -0.9926998 3.0292585 3.9356976 1.6595409	Resolvin E1 is a resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18R stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a nonclassic icosanoid, a long-chain fatty acid, a resolvin, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin E1(1-).
70678601	4.7681994 24.42489 8.277139 -13.896407 7.3028398 -39.876766 0.68183196 13.054744 7.0070257 10.795762 9.90169 -25.256744 -11.594403 6.8139505 2.3890815 -8.549381 4.241634 0.9102114 -51.750896 15.84378 -22.468378 -29.214083 -14.212474 -31.872229 -20.596535 21.706278 4.706707 23.155083 -8.730939 -17.931295 3.7909455 -9.078705 3.3171794 24.935268 38.61836 10.79882 -13.857144 40.4928 -3.367866 13.724971 -22.478636 -14.102889 -7.1671042 -6.0792885 -27.842428 1.2636542 -5.2012 14.595577 -3.5124993 38.768467 26.978815 4.207285 24.41956 12.072486 33.522762 -15.161138 -1.3390527 9.686587 -6.8278804 -10.6685505 4.1498084 -33.086857 8.372595 35.34318 3.2373297 1.4355874 2.6746693 3.3188577 4.229215 -13.634322 0.092223704 3.0256817 -24.2287 20.14742 -1.9798118 -4.5114613 -24.370485 26.822542 1.3406844 6.1259327 -24.194618 -16.428768 -5.1046042 16.919302 7.6531267 -3.1611764 23.520819 10.219763 34.184204 -16.333836 3.646892 9.015245 11.362561 0.4160857 -0.22991534 -5.4206266 18.998114 2.1525261 13.834139 11.102268 25.122993 12.919339 -29.189121 -2.8182125 -3.6547256 12.120941 4.1073036 8.019699 11.129977 24.767511 -22.184866 17.551947 -10.00581 -4.254248 23.450401 -14.94634 -8.461505 13.635912 27.33341 28.138073 36.079647 11.42601 -36.94735 -5.1662455 13.711855 -51.72075 35.678818 33.602642 -14.674532 25.312315 23.28436 -6.1777606 -22.96149 27.76532 45.40122 -1.2534573 20.114586 -0.35097456 46.058125 15.665516 -21.252623 2.6839848 6.1376185 14.115269 52.13278 -37.04712 -20.020773 43.751984 -34.036057 6.9683466 23.92577 5.411909 -28.97204 9.978164 -12.5549965 16.77952 39.33477 34.77999 53.5379 -9.237773 -41.099342 7.164596 -27.039808 -13.870347 21.908096 -2.3104722 51.63268 25.710987 -23.67979 12.097929 20.990744 34.953186 8.613159 -2.3475127 -7.8963857 -0.17076989 43.62197 25.083387 -26.591814 -25.26891 -12.443843 4.6952214 -22.166992 3.1643827 18.089329 3.6193054 5.8001103 -11.382172 13.859682 14.712528 14.370405 34.091183 -1.392698 3.7278183 -0.7279043 14.296463 3.5000038 15.231073 7.8923717 3.3798997 -13.941963 -4.9444437 16.80271 23.480232 12.883887 -13.334706 -1.982805 2.9325309 3.5519223 15.845051 -2.344823 -3.9222436 -0.7736746 -18.702154 -7.6889944 9.641644 -19.078417 1.3495119 27.254822 -16.534004 -11.922207 3.8566887 -9.3646755 21.0568 -38.782352 -12.791983 -23.049225 2.7742078 -5.5929217 18.160555 1.6715114 8.203822 -10.3432045 -3.6656158 -3.3893387 0.9099622 39.043472 -0.031638253 -22.899376 -3.782833 -6.981075 -9.480347 4.562084 -7.0506635 22.3961 9.007933 3.678875 -16.451923 -8.6387415 10.15972 15.665828 1.4214463 -9.323244 14.235493 12.340439 8.444066 8.619366 -36.642418 -22.194067 -0.37675402 -7.1288576 -16.84386 2.116108 -8.838933 16.941181 -5.17681 11.861156 -9.059803 26.025478 -9.234834 -9.65308 -3.969318 4.1532884 -0.79531115 23.619408 42.063606 -12.257669 -23.404108 23.250828 -0.18021774 -3.0406954 -11.105127 -7.137338 -6.311786 30.342384 -5.5311303 -2.871936 -9.511048 25.05476 13.147964 19.72725 -6.2284994 34.64089 -3.4851701 10.807743 -32.871235 5.615742 -4.9374967 21.120138 15.57819	Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/24:0) is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(d18:0/24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)(2-).
14017333	-3.4007707 1.9308093 0.31945634 -3.4512074 1.431919 -5.924241 -5.6187224 1.4103124 -2.511976 1.79852 6.6432366 -7.9452353 2.6427264 11.430623 6.2936945 -0.7433902 3.3169603 1.9079223 -10.013343 4.8719635 -3.4027128 -3.6217453 1.5011817 -8.097129 0.25170362 0.32527614 -0.7579621 9.163074 -3.3887405 -1.4371898 0.91320026 -1.218842 3.5728703 3.7486432 0.22350359 4.0737276 0.29623196 3.441756 -0.1567024 -1.2328148 -1.8930393 1.2045529 0.8047748 -6.2852964 0.47181988 -4.958349 7.11204 -4.316263 1.4948697 5.7298336 5.709282 -0.30593714 2.9525583 3.3236766 -1.5089363 0.56694055 -4.4066477 -4.319297 -3.4430733 -1.6181526 -4.0783014 -2.7134042 -2.8725648 4.0351286 1.6921604 -2.1752102 -0.44767806 -0.45188046 0.25368828 3.5840628 1.7354352 -0.10803748 -0.7916542 2.5730288 -2.0862706 -2.9892273 -5.842506 8.642916 6.264201 6.7475157 0.31304747 -3.9420428 0.25214452 -1.1809838 0.78147024 -1.1225771 -0.75450265 -3.0840747 9.806347 -2.6778233 -1.489272 -3.3324022 1.7748841 -0.45852596 3.2703316 1.1785339 1.6520896 0.77621794 -3.6334867 0.37031332 0.37783828 -4.7443676 -6.493501 -2.9918454 2.7449183 3.239261 1.0061634 -6.768549 2.7832036 1.3788588 -3.3780324 -2.8356133 -5.5342884 -1.4186466 6.252683 -3.5153196 4.126969 -0.3187439 1.2536095 5.110137 4.2074013 0.50746727 -4.8575106 -0.893252 7.423582 -8.602045 4.466231 5.294036 -2.51846 2.1103625 4.564452 0.56171024 -7.352297 0.26518482 8.245674 4.7245216 -1.8387119 -1.6457622 4.9910955 5.3482704 -5.1321764 -0.13164946 -1.7201291 2.4271202 9.155967 -9.0405035 -1.878289 0.73686606 -6.5911784 3.6456602 8.1784935 -3.5864682 -12.100793 2.591097 -3.8446014 4.0968456 5.416135 1.7012836 2.5245144 -6.6197405 -4.5541024 0.32726088 -1.694066 -3.842325 8.763138 -2.6200767 8.866511 5.695457 -2.6285808 -2.0724208 1.5930195 2.4093053 4.94806 -1.1258296 2.5065682 -2.9302795 5.3765574 1.4459878 -6.8018703 -0.48410648 6.5046425 -1.0117155 -7.0066414 -3.2583778 5.475727 -1.5659788 -5.673147 2.7094443 -0.21204355 2.5560193 4.3819647 -0.52061456 0.42906207 -1.4343302 -5.0268044 -0.15163541 1.8590527 -1.5355734 0.6848027 -1.2201406 0.57561123 -6.882146 2.7898645 2.2477705 -0.5563484 -1.1580524 -1.8320868 -0.65290374 5.122242 2.564856 -2.7656755 5.3304176 1.5501338 -1.7893928 2.9642763 0.22824311 -3.351457 4.524543 1.6966282 -3.8773665 3.2748759 -6.9245086 -6.207039 0.17097703 -8.01078 -0.58824784 5.8758206 -1.6982507 -0.13229953 -4.1191044 2.9021425 8.326709 0.13904509 -3.9478703 -2.5980515 0.9951742 -0.78855574 0.73352563 0.57609457 -0.5442872 0.6428404 -4.186972 -1.9292496 -1.1044407 1.4381294 -1.4923595 3.1535895 -1.0218769 -2.2283802 2.6236258 0.28778943 5.0152497 4.0163503 0.2767826 -3.7698212 -1.3531907 1.8476962 -6.1752095 -0.20636962 -5.441533 -1.2464103 -5.0562854 -5.213084 3.4857466 -5.1090417 -0.3420332 -1.3595169 0.65780264 0.7927127 4.132889 1.4016064 -3.122528 0.63856304 7.8061204 8.708225 -2.6108449 3.1886206 4.376632 2.9483597 -0.7687206 -8.00845 -7.3319845 -7.277473 5.246946 6.6344743 -3.4801488 5.5188074 -0.6859027 6.382821 0.16661751 1.659663 2.0608194 6.8749475 -2.2475317 2.4510665 -3.3708546 1.4796038 -2.0427787 2.3559065 5.904817	1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propane is a monomethoxybenzene that is 2-methoxyphenol substituted by a 3-(2-hydroxy-4-methoxyphenyl)propyl group at position 4. Isolated from the stems of Combretum griffithii, it exhibits anticancer activity. It has a role as a metabolite, an antimycobacterial drug, an antineoplastic agent and a plant metabolite.
61138	0.23793164 1.520348 -0.34823653 -1.7605369 -1.8458402 -0.46335685 -1.0458226 1.89442 -1.4791417 2.430465 0.6975438 -1.0360965 1.082119 0.87538856 -0.2431983 -1.0159739 3.0490816 -0.36508822 -2.0426424 1.1819593 -1.2639912 -0.7161616 -1.3994089 -2.6431763 -1.3092253 -0.30350393 0.7737434 2.5285861 -1.5510198 -1.9454526 -0.88415325 -0.94329953 -0.05943723 2.4743922 2.0601664 1.2924981 -0.24367034 3.2259326 -0.24931999 1.9053688 -0.6902983 -1.0664417 0.63737774 0.012126371 -1.9672508 -0.0008688271 -0.2917034 0.18144228 -1.1804472 1.572653 1.4839329 0.059187114 1.90949 2.4973862 0.52780944 0.5033872 -0.32423514 1.0803268 0.3864448 -0.66100866 0.5271059 -1.6548524 -0.07088618 3.8954828 -0.103411436 0.44466 0.76271015 -0.84431916 2.4462602 -0.72141635 1.7349365 1.147776 -1.3061163 0.6147482 -0.5596667 -0.580872 -2.1168814 1.6980304 1.4746675 1.4941175 -1.421184 -0.9980356 -0.013187736 2.08791 0.70075756 -0.4793448 -1.2371376 0.9073899 1.988032 -1.0338225 -0.9057573 2.2575405 1.296997 1.3633269 -0.0102925375 -0.622898 0.32061514 -1.3364233 0.12792166 0.1559696 1.1157347 -0.18451543 -2.0312648 -1.0410752 -2.2598577 1.017315 -0.5965909 -0.68438476 0.9431018 1.0489575 -0.59191936 -0.29919392 -2.8765032 -0.61495686 -1.9620377 -0.543404 -0.873297 0.4263141 0.92532986 2.2814667 1.1952425 0.55913407 -0.33540922 -0.7156565 0.6007391 -2.3301008 0.77378005 1.1089511 -1.1643765 0.27894464 1.2512081 -1.9720693 -2.129043 0.5583671 1.7639229 -0.7927563 0.041582912 0.20727728 4.639707 0.9705414 -1.4879999 0.01617448 0.420546 1.8336583 2.520908 -3.7014625 -1.5532758 2.2361786 -3.0977285 1.1653103 -0.72902167 -0.44274998 -3.4322603 1.5510607 1.2121587 -0.04002048 0.92592347 3.36085 4.1962 -0.8150202 -3.3668106 1.431785 -0.541848 -1.5346313 0.36989915 -0.48983175 1.7186961 1.9146816 -1.0367411 1.4103727 0.39923894 0.72136825 -0.043009788 -0.5971168 -0.17510879 -0.097791746 3.8934999 1.0056791 -1.0241219 -0.73150885 1.4743619 -0.5957346 -0.8897914 0.9112934 3.2607594 0.52501357 -2.9546518 -0.4259015 0.61533546 1.1605814 2.8050861 2.6815703 0.031707957 -0.82377285 -0.6097964 1.3755103 2.5976148 1.1882739 1.9950886 0.20159364 -2.307148 -0.048909035 1.4965426 1.6212248 -1.5364547 -1.7745807 0.60216886 -0.7742829 0.741415 0.89500284 -0.36039525 1.8944402 0.22435024 -2.422168 2.2651985 -1.678621 -1.2686434 -2.365747 2.7649012 -0.25049058 -0.48473918 3.4233694 -1.5824277 2.9401293 -4.447583 1.2405504 -1.0109283 1.3622758 -1.5918677 0.5455011 0.27673456 -0.5330676 0.32516262 -1.972235 0.8578037 0.43478882 2.4939437 -0.39087567 -1.5767142 -1.4312506 0.20754637 0.11827264 0.8782512 -0.84731334 0.16724929 -0.65409344 0.090250954 -0.5998283 -1.4165839 1.2456568 2.015024 0.60265625 -0.61997443 -0.05085004 1.2433536 -0.9500649 2.9575481 -2.054118 -1.0341895 -1.4945804 0.6403053 -1.5610311 -1.2354788 -1.8368899 -1.1545622 0.76626474 1.820989 -0.8080874 1.5201797 -0.62941694 -2.1729617 -0.017658263 1.4690548 1.6249459 0.12109896 1.0043889 -0.16113153 1.4478087 0.2741166 -1.79442 -3.7096124 0.41705203 -0.60630965 -0.44932368 1.15275 -0.8987664 -0.6853454 -1.4247863 2.2809408 1.1616048 2.5167503 -0.25550812 2.5643299 0.4531715 0.23571238 -0.91811985 0.93762743 0.10293714 1.1791946 2.0230958	Pent-4-enoic acid is a pentenoic acid having the double bond at position 4. It is a conjugate acid of a pent-4-enoate.
119058178	10.16621 11.889923 2.8500876 -10.105217 -3.4459023 -16.975063 -4.0273027 6.759394 0.05474893 15.802836 13.573265 -12.186601 -0.95377326 7.107034 1.9413327 -4.355542 12.600567 -4.0798798 -22.628012 11.192453 -18.761335 -20.17003 -13.655752 -14.420989 -17.327713 9.434128 10.556026 23.92292 -7.372695 -13.412773 -1.1758304 -1.6975923 -2.0248446 18.877707 19.24354 6.955129 -1.4112316 14.200882 -9.268385 9.156464 -12.533469 -2.443645 8.59965 -3.692749 -12.765557 -1.4965478 6.955836 0.48791063 -5.2274942 12.365233 15.8744955 -3.0115788 12.702581 2.070896 13.584367 3.6088614 4.6125183 8.29638 -2.756667 -6.379389 9.814545 -15.043528 3.9027803 20.528854 -4.2696505 -3.8497488 8.456447 7.159504 3.3843064 -5.378992 -6.094917 10.408874 -17.509703 5.210566 2.4249704 -5.784304 -13.067634 7.9663205 6.181569 6.377661 -10.338942 -6.484098 -4.350505 12.641242 6.0313783 -12.228413 10.083866 0.793118 21.099216 -5.85265 3.0871615 0.21002644 -0.38423538 6.611127 -5.871162 6.9969883 6.8413067 2.1677895 -1.6957132 0.73937106 7.233512 -0.9889221 -11.1228285 -1.3413256 3.6317103 3.16499 -13.532843 -5.3607044 -3.117391 20.586819 -19.829836 -2.8146074 -0.6319687 -0.054869473 11.106325 -7.754681 -2.5168376 2.062466 9.739391 14.806774 11.970343 2.1184704 -13.674925 -3.061428 9.313061 -22.253256 21.715172 13.456402 -7.802448 16.819742 13.543562 0.7431793 -17.374687 11.17007 16.309605 0.083143055 7.3842216 4.9011636 22.69812 11.632753 -10.025021 -1.4536631 3.0881114 12.678999 14.608696 -17.713497 -10.042783 16.135988 -14.268494 2.4418924 2.3033044 -1.7241513 -14.528471 4.93961 1.6826713 -2.0364416 14.389635 14.199161 18.345757 -8.559088 -17.858416 2.949353 -13.184241 -12.01214 -8.110125 -5.6500554 19.21185 10.3010235 -19.082212 -3.3876998 0.21552078 14.813464 2.9314198 2.410595 -3.6988804 -8.156271 17.30171 21.280144 -9.330787 -7.389655 1.6930307 4.110175 -12.251508 3.773747 8.725823 3.0414755 -2.5027342 -3.1193657 7.859026 9.329992 11.728347 17.250313 5.591822 -9.501894 0.5159942 6.6791034 10.244521 3.5775275 3.1447027 4.4907446 -2.449212 -2.3397062 11.436768 15.081558 2.5354528 3.5882134 5.973662 1.5054282 8.637715 11.545216 3.3475356 -1.6147013 -7.1704845 -8.405742 1.3947169 8.353492 -5.228255 -0.7445748 7.183587 0.32781816 2.574794 -3.2793026 -7.5288754 6.5921526 -11.483192 -11.283739 -9.2392025 6.6182537 -3.0501027 9.026392 2.6006196 5.2248588 -3.3614237 -3.101472 4.632492 4.2461557 14.290207 -1.4885073 -0.6989542 -9.493566 -2.1572306 3.9041934 -1.6375214 -1.6573462 2.066557 -0.2924079 -0.7733817 1.1682826 -5.801417 -4.5892 13.167366 4.17852 -2.9591355 4.1215596 -2.8267846 8.883824 11.163944 -11.295269 -1.3927569 4.3604894 -3.824137 -3.5547495 -6.590904 -2.7456322 1.1086091 -2.9633522 7.9519672 -1.2381884 14.776264 -7.3630557 -2.1583617 -2.322966 3.8069627 7.0367336 18.795074 2.2841957 -3.5705209 -8.517871 -1.2218436 -6.8925505 -8.796572 -4.443532 -2.7624598 1.3997128 10.35656 -9.402648 -12.736401 -3.4239404 15.730701 3.6264348 13.412531 -2.125987 21.90315 -2.5748353 -4.958912 -24.267923 2.8298006 2.786418 8.886978 8.712646	S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-) is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine.
86289942	-0.522753 3.9583135 -2.9552271 -2.5517573 -0.6564681 -4.8244987 -4.4824824 3.3411157 -1.3598435 1.4740225 3.9899507 -5.2229347 0.45579046 6.1474223 2.595265 -2.0304084 3.0460095 -0.37901464 -6.804399 2.9441216 -2.7152233 -3.2080486 0.41667703 -4.523468 1.252956 -0.94434804 -0.14046481 4.355953 -2.08238 -3.6206837 -1.354688 -1.0178715 3.1216002 2.706415 -0.060388356 4.946149 1.0065885 2.3787594 0.359045 1.7539644 -1.3232414 2.521724 1.2774992 -4.472313 -0.20971335 0.2819903 5.2294765 -1.8843832 -0.6127373 2.0669484 4.040671 -0.5018082 1.5685127 3.8983364 -1.3154732 -1.3007162 -3.190002 -4.8171706 -2.544065 0.016407795 -0.5485158 -0.06316161 -1.5764458 -0.71090853 -2.9035544 2.5940635 -0.013771661 2.3822472 -1.6698321 1.9184487 1.6420544 0.8285475 -1.4044628 -1.3005106 -1.8914917 -2.1493552 -3.6258786 3.471494 5.8375835 5.6224213 1.46801 -3.9750547 0.48909986 0.23566407 -0.7542355 -0.91286886 -0.46148187 -0.33811995 3.5563254 -1.536226 -1.4503154 -3.117643 -0.421962 0.7777087 0.59855205 1.6989902 0.86253077 -0.26584023 -5.2655277 0.4951427 -1.9196019 -4.655987 -4.6669207 -1.7598802 2.3770761 -0.71006507 0.34423298 -3.2675188 1.5291 -0.3095218 -1.585894 -1.6231705 -2.8847077 -2.1575336 5.1647635 -2.7738142 3.4638655 1.0735078 0.90475416 4.956968 1.794945 -0.6359777 -3.8652916 -1.6844891 5.0598397 -3.9124358 3.1311965 3.7678406 -0.27415493 0.8677064 3.9939108 1.7333672 -6.4084234 0.9854216 5.1512165 3.2971375 -1.3083491 -4.164591 3.0184436 5.0823674 -1.6468917 -1.17097 -2.8665605 2.888847 7.0563836 -5.3187466 -1.4999787 1.7546434 -3.6506283 1.0324539 5.514017 -3.0847995 -9.29843 1.122753 -0.74319756 -0.25255203 3.846853 0.62631434 -0.15114738 -5.0758862 -1.456141 -0.6873846 -2.3864746 -1.8494217 4.7105894 -3.1861036 6.3201365 3.1272538 -3.4173338 -2.153018 -0.31950954 -0.10673627 5.141515 -1.3518076 1.1474515 -1.6482211 4.317373 1.6587639 -2.1815414 0.014401913 5.669469 -1.705366 -4.705625 -1.0741105 1.0604327 -0.60194 -5.5466056 2.1258807 -1.4064544 0.30823803 5.0369897 -0.81092584 -0.24948575 -0.66316164 -4.7727294 -1.8542043 2.5383995 -1.5775414 -1.3989452 -1.4024814 -0.6396908 -6.1284394 0.18705924 2.5502877 -0.44197062 1.278386 1.7224563 -2.113735 5.632732 2.6781406 -1.4631422 5.2163258 0.7875333 1.1479183 4.3686767 0.12326878 -2.2393901 2.169046 0.7391906 -2.230539 0.682959 -4.2768965 -5.4830885 -1.4325731 -5.1176796 0.20304352 5.110222 -0.89588654 1.0536212 -3.3118427 2.3982065 7.2213726 0.9644069 -1.6401368 -2.2765565 -1.097398 -2.0697258 0.016947469 0.9353829 -0.6525035 1.1421024 -3.9271865 -2.9355884 0.43389487 -0.29058552 -3.2586756 3.046633 1.4500086 -3.2904267 1.4004606 1.718795 3.4699526 2.6352115 -0.77095264 -3.1467178 -0.54102266 2.897685 -2.5807714 1.7827219 -5.6558022 -0.0085669905 -2.7303934 -3.6859596 2.9716914 -5.2514396 0.046825573 -1.0461544 0.469279 -0.37014517 2.201245 2.439472 -0.32133275 1.8146132 6.8984976 6.1887383 -3.0682085 2.7671962 3.892435 0.012933195 -0.86235285 -5.1919556 -4.6576777 -2.257476 4.6097136 2.1652153 -3.4270444 3.058788 0.40118414 3.0615556 0.23745364 1.9392632 0.7313651 4.2503543 -3.053711 1.1059663 -3.415295 1.4018457 0.78641367 1.32475 3.4013884	2-hydroxy-5-methyl-1-naphthoate is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2 and 5 by hydroxy and methyl groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-hydroxy-5-methyl-1-naphthoic acid.
45266582	9.01951 20.112364 7.2784796 -8.561632 4.566925 -25.476791 -4.918239 15.776796 4.6305785 13.952656 19.125557 -12.708313 -0.49040604 6.898155 5.6327515 -11.9152975 5.7285476 -1.1268318 -30.596941 13.034119 -21.709265 -18.8598 -19.212639 -16.973177 -17.665724 7.744828 5.8822365 18.169613 -8.514443 -16.34343 -2.9356492 -3.8789499 2.1703935 15.8416195 20.366596 8.600807 4.9195027 18.4847 0.5849039 7.0382037 -13.716608 -0.78395 -3.480446 -7.663286 -16.57084 2.5974193 8.389544 -1.4324374 -5.5400143 5.903841 23.98248 -1.1764807 13.7165785 11.232044 18.72676 -4.8600607 2.9134104 -2.0981233 -9.4972515 -11.532245 6.313949 -10.5552 7.9772234 12.11738 -3.852446 0.09430584 8.786452 1.9452573 6.2156286 -0.48294696 2.3177211 8.326472 -20.368706 5.520732 -3.764357 1.9052093 -20.17457 6.716089 6.16222 6.7370677 -8.6230955 -12.47856 -1.9504634 7.426903 3.2080328 -2.9245782 9.985043 9.395319 14.140464 -8.107565 -4.7448654 -0.26952738 5.8018804 3.7687984 -9.527908 0.48890543 15.063683 -2.525893 3.7721226 2.8505998 10.464911 7.3673825 -10.79602 -2.3940592 -3.6751072 -3.6210592 0.63015777 -3.8694701 7.963075 21.09197 -18.341803 -5.5806613 -13.095067 -3.0692418 15.909357 0.49193734 -3.301506 0.22763222 14.287345 12.920746 20.527979 -4.8674664 -23.092579 -1.3472241 12.226174 -24.038872 28.897621 16.732912 -2.6444347 20.305676 12.58656 -1.1135321 -17.952942 18.12552 24.090307 2.392909 8.609402 -1.8495501 27.420557 15.595814 0.94416034 -6.1826415 4.244725 17.487162 26.905888 -23.156301 -4.0743294 26.547186 -20.345173 1.9221462 13.90824 1.6921525 -22.713978 0.04325056 -4.3701177 4.229923 17.064133 19.552044 22.1205 -10.835917 -14.995771 4.129494 -18.81054 -11.292626 9.752624 -13.843794 26.377394 12.386245 -19.090513 -0.8597867 5.927814 12.480966 11.046623 -6.4749355 1.868736 -7.0256357 23.21776 9.946608 2.6675055 -5.785674 3.1418376 -0.9103631 -8.12455 -2.8658621 10.861628 -0.45843172 -4.4727907 -2.5288231 2.8043094 0.08680761 15.843316 13.37301 3.2342906 -2.8181152 -8.396699 5.7720757 4.756136 -3.9888623 -2.8468294 -2.3597426 -10.022721 -10.533476 11.330024 18.241953 1.9544144 3.5101588 3.9967306 -3.0889897 14.265883 13.070967 1.9033672 2.9279735 0.61571944 3.3427749 1.0821791 9.503245 -4.739713 5.146164 12.641508 0.88182735 -1.8879977 -6.8430233 -10.321236 7.720227 -16.707369 -10.033576 -3.1918921 -0.27398598 0.1978816 -2.2946768 -1.4691579 13.6830635 -5.876731 -7.192073 2.3689628 1.0091748 18.623587 -6.565464 -2.3861985 -4.9436574 8.568982 -0.098786265 -2.2957509 -8.02884 12.938137 -1.4605945 2.5005815 -4.529801 -3.9103522 -0.4703862 15.261609 8.336057 5.4738216 0.1799739 -2.8978455 7.8465085 6.7898917 -19.038626 -4.3845925 -5.5852237 0.18857574 -9.021915 -2.6286647 -3.810263 5.7761374 -2.9668703 6.8839736 4.580233 10.582057 -7.107016 -0.8434527 7.2848134 16.467066 1.442501 21.648628 4.933247 0.9644654 -12.360191 -0.7908734 3.154481 1.424419 -5.666863 -9.77345 0.12683633 13.450366 -7.9860573 0.053723045 -7.9119635 7.6724997 -4.7303796 18.60245 0.9974317 14.136185 -6.66497 3.848627 -16.11595 -4.0507917 9.441479 7.3060694 7.671239	Trans-4-carboxybut-2-enoyl-CoA(5-) is pentaanion of trans-4-carboxybut-2-enoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a trans-4-carboxybut-2-enoyl-CoA.
44139362	-3.9402566 7.118976 1.5892018 -0.8857155 -0.48641196 -19.545122 -3.063614 0.08165088 11.701815 2.4716117 5.181606 -10.694685 -8.66739 18.111588 9.329081 -2.0023913 9.371959 -6.8812947 -29.639019 12.843637 -6.3347936 -16.232782 -6.8673677 -6.4558597 -7.623809 1.9057168 -0.66336346 10.43744 0.13239793 -6.824878 2.5659914 -1.3602602 6.2161326 10.04036 15.557939 3.2561743 -3.1193128 9.1127615 3.030312 -1.8085485 -8.718436 4.2486553 -4.313181 -5.696224 1.326993 -2.7201352 4.95308 -0.21669748 3.088992 20.911814 9.530146 -4.0169516 9.2437 3.1479166 12.205079 3.0366108 -6.940755 3.5675359 -5.46289 -1.5991775 0.61694515 -7.827076 -2.3579216 5.859939 -4.8534284 -2.1724172 3.7456331 6.5252585 -1.0022025 -3.8795836 3.1705909 1.2358114 -8.469186 4.5393004 -1.1060609 -7.1616335 -18.433367 17.476728 4.8929844 8.387591 -7.8338 -9.227898 -2.8878665 2.9570708 4.803562 -1.9366655 4.744048 -0.86522335 12.079713 -6.8673687 -3.6422834 -4.347928 0.19196874 1.1163888 1.2438493 -2.1163602 8.451473 3.8191977 -0.16790408 -3.0736787 6.2010207 -8.127294 -14.661048 -1.1297228 10.887496 5.693586 0.5829513 -3.5174553 3.1972506 2.0201817 -8.942367 4.8185024 1.1557361 -2.1859581 16.40331 -9.3844385 -2.8787706 2.2260847 10.635909 9.389999 11.573815 2.7760134 -11.2914 -5.7467713 8.714372 -21.138115 16.810808 8.063212 -15.454979 8.009629 1.1685544 3.938519 -14.475703 12.729962 24.739994 7.7791157 4.3246193 -4.3266463 12.866238 17.76195 -8.905429 -3.0681078 -0.46716118 5.9991465 23.378626 -8.284998 -7.0267677 12.064635 -13.273457 1.0307007 12.518411 1.1908787 -17.87757 4.7815657 -4.2220736 6.8785653 17.484291 7.1660986 14.409737 -9.977631 -16.200888 2.9952888 -7.2223897 -2.8032587 12.550741 -4.4086313 28.059765 10.84977 -8.959233 -2.6655102 7.955117 11.276321 9.220955 -3.455833 -0.9191617 1.2329589 11.768149 10.321508 -4.240777 1.8139464 -6.243125 0.3998465 -13.68491 -2.7765129 3.2171228 -5.9205437 -2.276803 -2.6704712 2.147528 -0.1819088 7.3965816 3.3936334 2.5697105 5.5026684 -2.494854 4.209578 1.7685828 -2.026105 0.55696297 -0.30400646 1.6616527 -4.979918 5.253279 12.552159 2.7100444 -0.78254986 -4.1350904 -1.2712476 1.9777906 7.4115715 -0.45440152 1.4878662 -6.6264763 -2.8516855 -1.9639595 7.5343537 -0.69366825 5.4760675 1.8709028 -7.1504884 -0.42142826 -7.7765026 -3.530614 5.2828 -6.1195917 -9.705076 -1.0254438 -1.3920231 6.380931 -1.9738824 3.7826576 8.669909 3.9783075 -0.6295788 -4.8476667 -0.107204765 8.065366 0.5362072 -10.565286 -6.3912563 -2.988006 -6.9557877 -5.4830723 -1.558041 8.97769 1.1086334 4.73875 -5.6207166 -3.2771354 -2.2054718 1.9838632 6.4066477 -0.775541 4.705904 2.7763152 6.7410183 1.4759688 -14.928305 -3.427903 -1.4574237 -6.7322483 -6.5797057 -1.2404088 3.7274702 -3.5557997 -2.0454378 3.8548896 2.9035995 6.230083 3.5393982 4.078287 -2.888094 0.81548584 7.5355535 17.438553 9.323536 3.2677314 -1.2074189 7.5167623 2.9577777 -6.4076157 -7.5478783 -3.7278998 5.212718 11.291895 -9.378182 -2.5549338 -3.87917 14.395525 3.8890593 2.133092 -3.8909638 19.245457 -3.7610419 4.7342734 -12.775284 -1.3760648 -4.44646 6.356127 6.083397	5-hydroxy-6-methoxy-2-methylchromone-7-O-rutinoside is a disaccharide derivative that consists of 5,7-dihydroxy-6-methoxy-2-methylchromone substituted by a rutinosyl group at position 7 via a glycosidic linkage. Isolated from Crossosoma bigelovii, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a rutinoside, a disaccharide derivative, a member of chromones, a member of phenols and an aromatic ether.
45266632	2.0888093 4.228541 -0.14194104 -2.2635255 -3.9510524 -5.513434 -2.8271525 2.4514008 -0.2897703 6.5012794 1.5391378 -1.1727343 0.63028 1.4185834 1.5912228 -2.404452 1.146714 -1.2895172 -3.828233 3.8538597 -5.28479 -7.133868 -5.245463 -3.358725 -2.578431 0.8742884 1.3412211 4.352333 -0.2094379 -4.0685716 -2.1847913 -4.228346 -0.11650162 2.8723502 4.4504137 0.8651947 -0.53711224 4.1190257 0.871358 3.6042228 -3.0722053 1.5404246 4.193224 -0.5127397 0.20818315 -1.2482362 1.471099 -2.0458853 -3.2806163 2.4450066 8.588639 -2.6986482 5.0747914 2.552963 4.9016924 0.64688563 -1.0009419 -1.2967954 -2.0765855 1.0782629 2.9716651 -2.4594274 -2.9740763 2.5301158 -2.3237607 3.5420804 1.3235221 1.2336051 1.727706 -0.73984575 1.7493356 4.411079 -5.087968 -2.1669426 -2.7306316 -2.5615942 -5.8278875 1.1009595 0.5385808 3.7046695 -3.6033075 -3.5868592 0.45042518 1.2486964 1.9623784 -3.5529492 0.78602445 1.3235717 2.4868574 0.8167688 -0.42941254 1.7988623 0.10465859 2.9447198 -3.016576 0.39313087 2.2525568 -1.9369241 -3.6241877 -2.9833221 2.9246738 -3.3398058 -5.1031823 -2.3566506 1.1982636 -2.001776 -0.62071407 -4.8561926 -0.70812744 2.01306 -0.67831117 -1.5826966 -2.135588 2.157691 4.1999445 -0.64786994 2.6475067 -1.062363 4.2734036 1.0146406 3.690313 -3.4300776 -3.165091 -2.6334276 2.2328873 -5.044853 6.1203938 3.1070104 -1.2109994 0.8677748 4.5936303 1.9885879 -6.0032086 3.3908076 5.405976 3.5226655 1.7352536 -0.76756847 5.436482 2.2516384 -0.09508228 -1.1766798 -1.3392655 3.385122 6.337393 -4.218515 0.8541571 2.5637665 -1.8384073 1.6276548 1.3493227 -0.6436421 -5.7938514 -1.0013394 1.9524871 0.7646278 5.45216 2.6779137 2.0434387 -0.81864417 -5.310987 1.9301871 -0.917459 -1.896901 0.7765051 -5.559597 5.7082925 2.49851 -6.8223395 1.4181589 0.151959 1.9635588 2.417042 0.8448906 1.9460708 -1.7530435 2.6606305 3.4072123 2.6970205 -1.2227049 3.9855337 1.8799695 -3.1497645 -2.0563471 1.053706 -4.1771965 -7.6554594 1.4503226 2.087577 2.3672876 5.0197043 3.8159163 0.094415195 1.2705128 -4.029322 -0.05410905 4.362332 0.63245726 0.9908246 1.3091226 -4.5128107 -4.3385787 2.1498106 5.1237283 -0.4891376 -0.5106453 4.018737 -0.9753963 3.6416438 4.767679 -0.843231 1.5411829 -0.2630925 -1.4977437 1.9658653 -0.12761745 -4.4396996 -1.2437934 3.876861 -1.4812919 1.7040763 0.26762933 -2.8436491 2.9936252 -5.751 -1.9041768 -1.1823171 0.72368145 -1.9377873 0.54649425 1.6512992 4.5901957 1.0746077 -2.6536846 1.7069232 0.14515674 3.2126086 -2.2511039 -1.2390538 -1.6162652 1.2396206 -1.1565874 -2.1723886 -1.2090231 -0.14495543 -3.8457596 -0.6136023 1.3149843 -3.8000693 -2.8106675 2.6003306 3.0262928 -0.8444806 1.9564927 1.9338992 2.3962293 2.841479 -5.213044 2.6069427 -0.3907053 -1.5729043 -1.2932359 -1.7264701 -3.986081 -3.5728323 -0.49920207 0.15656796 0.44021177 1.9917592 0.042395286 -1.3577461 1.9805012 2.1320667 3.720214 3.325151 -3.6051967 2.9612124 0.17840065 -0.6447902 -0.8598977 -3.2073703 -1.5153934 -2.148937 1.1870085 2.3026874 -3.8414283 -1.1449765 -0.47702885 0.33165985 1.1794305 3.6964118 -0.6412236 4.9226184 -0.9861405 -0.24323389 -5.596374 1.5994917 -1.3954875 1.7044567 3.5845509	4-amino-4-deoxychorismate(1-) is a dicarboxylic acid monoanion that is the conjugate base of 4-amino-4-deoxychorismic acid. It is a conjugate base of a 4-amino-4-deoxychorismic acid. It is a conjugate acid of a 4-amino-4-deoxychorismate(2-).
71768104	7.86215 17.656055 -4.6625023 -0.0082247555 1.8818254 -17.31934 -2.4431717 12.500658 12.852295 5.7389364 8.835618 -13.029282 -1.8045473 20.58191 1.9088471 -2.8485425 9.339388 -0.5282701 -29.685366 14.789998 -7.9118876 -13.912419 -14.770146 -5.0505424 -11.625044 -0.487093 -1.9822962 13.375828 -2.418614 -11.908486 0.6614864 3.1139724 5.4223175 10.257898 16.329885 3.587829 2.5791144 10.270024 -2.9808998 -6.7877083 -5.6383257 8.744032 0.97981226 -6.780112 -10.83972 0.8497095 5.323415 0.38452384 2.716324 4.979334 12.072186 -7.0906606 6.133092 8.089195 9.080438 -6.2802086 -3.9657323 -6.002777 -10.336162 -5.5196233 3.3674057 -3.024984 5.4389977 11.6408 -8.191057 -0.2331911 0.46954602 7.406544 5.0306625 -0.9928502 2.175187 4.315281 -13.521117 4.393208 0.16881543 -0.10059962 -15.124607 12.727993 7.686978 7.5141215 -4.8288198 -10.554205 4.0175653 5.9422398 -5.114077 -2.6982005 13.622939 3.5084157 11.68386 -11.380793 -5.0819387 -0.58378184 3.7247827 1.1999155 -6.718512 2.5377114 10.860093 -3.0207052 1.9017957 -2.828003 2.5950909 -1.4131072 -16.81099 -2.2492511 8.387032 -0.59835327 5.03129 -6.3848705 2.147934 12.661862 -10.206562 -1.8139037 -1.177529 -2.1011221 15.881969 -5.8013024 0.3616234 -0.7996205 11.709986 8.003455 12.381175 -0.6180374 -23.128012 -3.4188964 11.316327 -16.941246 21.487364 8.616806 -3.5702167 13.572549 7.9100504 4.131076 -18.701427 15.36587 26.087225 1.9567566 14.434006 2.5247724 14.257196 18.961863 2.2935517 -3.8029995 -0.99894094 7.9979863 23.533325 -6.8086357 -6.4412985 22.304386 -15.130909 2.7961824 14.179095 2.6905231 -25.66392 -2.2050016 -4.428037 6.343673 18.524181 14.413816 12.446295 -9.62081 -11.562844 -3.1272604 -24.592558 -2.864219 3.1141481 -11.838436 27.705948 9.169137 -11.385137 -4.731173 7.011924 3.2000608 14.100125 -6.313078 0.46744952 -3.7747233 16.480265 8.172685 7.4048443 8.557647 -2.7491086 1.4957492 -3.882276 -2.4096162 10.209725 -3.6323984 0.27425814 -4.411396 1.2548993 -4.6902103 11.56911 4.4808397 1.2967381 -2.6495428 -5.0654488 9.367246 -0.86483574 -6.6298904 -5.80026 1.5383973 -2.81369 -8.806342 7.7385335 10.034009 8.949822 5.7845902 1.8290427 -8.999722 7.499189 10.280009 6.1660485 4.721178 -4.7331395 8.009981 -1.762745 7.6635213 1.8898003 8.25659 2.9904275 -7.248921 -5.5860643 -15.86211 -6.547145 4.382026 -10.232871 -12.522593 -5.4195395 -5.7095337 3.2452543 -7.059237 3.0388248 9.193923 0.84481347 2.421723 -6.9046693 0.04178518 11.791331 -0.54444885 -3.0918972 -5.767364 2.3015428 -9.929564 -7.660689 -0.8007075 6.260339 -3.6179361 2.8107102 -4.4573326 -1.9378308 -2.001132 6.0984097 7.8866267 2.9302566 0.35287404 0.57349676 10.395617 -0.393899 -18.29339 -5.109885 -2.1927953 -4.9364505 -3.1732922 -5.563207 4.1659555 -1.0903629 -4.9649734 3.6905208 -0.649022 -0.45265645 0.27748403 3.296737 5.9119015 6.414436 -6.772975 17.097267 5.2694683 4.7709427 -10.9133415 -0.11224142 1.7507937 3.124862 -10.663833 -6.17671 2.6045692 4.6485324 -15.176114 -2.5495627 -5.127891 7.1095586 -2.6433632 -0.698907 -9.179959 18.561083 -6.6364226 0.3562525 -12.597382 -5.356248 2.9402835 0.5285909 6.569794	Poly[d(Tm(5)C)] is a single-stranded DNA polynucleotide consisting of a repeating unit of thymidine and 5-methyldeoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages.
6971063	1.7187755 1.0124733 0.6513256 -1.1543467 -2.369484 -1.4118025 -0.57538086 0.006596938 0.37191233 1.6958909 2.8841648 -1.0461447 -0.06590003 0.3647568 0.2119386 -0.5793548 1.2044009 -0.3029837 -0.9766305 1.5542314 -2.2932155 -2.1074412 -2.6454237 -0.2604277 -1.86363 0.9630845 0.2887073 2.431752 -0.3504634 -2.0588243 -0.29575697 -1.6829798 -0.10862222 1.8525817 2.667318 -0.34256858 -0.011154182 1.3312479 0.3956598 1.2209712 -2.027032 0.08297819 3.2661006 -0.48951393 -0.40212533 0.6652306 0.598708 -0.29319942 -2.2094898 0.37522835 2.935188 -1.538818 0.54467165 1.1157246 0.7192651 1.7858225 0.17967092 1.1945664 -0.7214605 0.4095035 1.8932939 -1.0743774 -0.9494359 2.4397364 -1.2209892 -0.13424578 0.42218468 -0.17321903 1.283422 -0.9440452 -0.20131971 0.5027062 -1.7467937 -1.5805638 -0.2360552 -0.69193655 -0.24372646 1.5982981 0.32618955 1.5711302 -1.3447119 -2.1661215 -0.12771347 1.4655503 1.0123382 -1.6969253 0.106038965 0.22712938 1.3807732 0.43099186 1.0432872 0.29432046 -1.7751193 0.920523 -1.2123015 1.5130281 -0.013405122 -0.5335638 -2.1064065 -0.9758023 0.94581556 -1.7549934 -1.1570233 -0.41101035 0.34470502 0.46101028 -0.86846036 -2.8018453 -0.89826316 1.9464297 -0.88824284 0.531064 0.6258167 0.75592136 3.126827 -0.25152352 0.6997808 -1.2567732 1.4079747 0.82622296 0.87382287 0.1268855 -1.8503127 -1.047645 1.4363184 -1.8329208 1.846574 1.4308202 0.18119657 0.92997146 0.026005 0.44324794 -3.5644875 0.6657886 1.6789969 1.2846975 1.5464551 -0.19709879 3.5069442 0.648662 -0.3757605 -0.2098105 0.7933608 1.9754434 0.71207935 -1.7095792 -0.9693855 1.8559281 0.756526 0.44211662 -1.3411055 1.0851763 -1.5269804 -0.66022444 1.3880291 0.5990134 1.8599254 1.1123146 0.868443 -0.07662059 -1.6292499 0.14891502 -1.3559493 -0.33854514 -1.7822016 -2.3977475 2.47121 0.7318097 -2.3666487 0.52725255 0.06968746 0.9355173 0.23688012 -0.20350505 0.30028582 -0.5049484 0.63285655 1.7517672 0.46712637 -0.5239217 -0.31612355 0.6905716 -1.9867162 0.9520374 0.70346445 -0.51549375 -1.6004602 1.0709461 0.6118495 0.9273914 2.6119366 2.4396358 0.9430391 -1.0405042 -1.1085806 0.8240944 2.5240138 -0.3004681 1.0007085 0.29242533 -1.2636468 0.9715385 1.4293505 2.4919863 0.5984193 0.34387705 2.033263 -0.024189293 0.6162188 1.9822559 -0.064350426 -0.9319353 -1.237354 -1.2979742 1.8609607 -0.47435734 -1.1780137 -1.2195194 0.92324317 2.237139 2.0077856 -0.63866866 -1.5494231 0.26254496 -1.3738339 -2.0971177 -0.40041393 0.3129596 -0.65201914 1.6525894 -0.47013903 0.93205976 0.3387166 -0.31656587 1.1457086 0.70686704 0.87043035 -0.11169128 -0.5172059 -1.1956115 0.8046236 -0.64824563 -2.0983078 0.023376219 -1.2551614 -1.7592899 -0.37300247 2.3782008 -1.9519136 -0.7837392 1.5691164 0.42458713 0.3786101 1.1722574 0.28384608 1.8867826 0.752294 -2.0617652 1.5286151 -0.9974867 -0.86342406 0.40409553 -0.7786159 -0.484363 -1.0606276 -1.0942829 0.18088464 -0.29113108 2.2641675 -0.58879447 -0.45722717 1.0976868 0.10495867 3.3403783 1.9243085 -1.2632546 0.59682536 0.13013467 -1.8835012 -1.1808851 -1.7117597 -1.1208134 -1.6577309 -0.17288658 1.0201851 -1.8526196 -2.1990166 0.20641433 1.3786205 0.7262533 2.7173846 -0.74804914 2.442403 -0.29766053 -0.7488197 -2.8957705 -0.5107592 -1.2022579 1.8552315 1.2061418	1-aminocyclopropanecarboxylic acid zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 1-aminocyclopropanecarboxylic acid; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a 1-aminocyclopropanecarboxylate. It is a tautomer of a 1-aminocyclopropanecarboxylic acid.
3026	2.5462818 6.229902 -0.0910634 -4.63795 0.77813876 -4.269553 -5.724466 3.878167 -2.8045619 2.40399 4.798975 -4.4672914 1.2815044 0.7252481 0.25709534 -2.7755003 2.148598 2.5492973 -7.8734455 1.1313161 -3.1895914 -2.0152895 1.4442761 -7.478783 -0.9779544 -1.4107283 -0.5221035 6.010153 -3.604484 -5.6702127 -0.031336486 -3.604058 -0.328471 3.5958154 2.7886863 3.7044594 0.6797456 6.9473343 -0.5462374 3.417321 -3.1640868 0.37801367 1.0974505 -4.6342516 -4.580177 -1.6621748 1.4898162 0.876452 -0.6751345 4.1526365 7.0876703 0.7113183 2.2235327 3.7677832 0.6352868 -3.7338207 0.0010271966 -4.2185407 -1.967836 -0.23321523 -1.1201156 -3.692263 0.130285 6.132871 1.4907689 3.204065 0.27942818 -1.6051638 2.0484529 2.769736 -0.76557744 0.8884269 -4.333358 2.597353 -1.9491907 0.5667517 -5.010833 5.6082754 3.2422721 4.5576262 -2.2641947 -2.7495427 0.9395751 3.301002 -0.67131436 -1.8854301 0.085692644 1.1673198 9.353219 -2.9337792 0.5822027 0.08679487 0.87115693 2.0055966 0.33913207 -0.25147656 2.7372732 -1.7985814 0.17098764 1.4293296 0.06549926 0.43973434 -3.2550294 -1.9444178 -1.9159583 1.6762658 1.1670005 -4.6733165 0.42582843 5.0524817 -2.0367596 -1.3459136 -5.860619 -0.33739334 3.5602226 -0.0952487 1.4236958 3.51782 2.422575 4.58448 4.105725 -0.7091822 -4.643941 -2.2527523 4.052324 -8.438606 6.40126 5.4154825 2.391517 3.4921548 7.374924 -2.2956176 -6.264636 5.7838917 4.992335 3.3326185 -0.67843753 -0.91689515 5.639949 4.785622 -2.7770135 0.24733171 -3.2590594 1.7054362 8.201514 -9.193502 -2.4509752 5.193348 -4.876414 2.695674 4.657511 -0.7211026 -6.595265 2.1151316 -2.4114084 1.5856155 4.6156073 3.4047427 6.7361126 -4.5694942 -6.2404 -0.762937 -4.6469555 -3.05253 5.2741866 -2.2963264 8.583611 5.6926465 -6.960686 1.7312243 3.9195926 5.154669 2.9122992 1.2502701 0.7456168 -1.5052996 7.9785943 4.2279997 -6.628461 -5.796446 3.8527212 -0.056927826 -5.3868947 0.002025351 3.8639555 1.704843 -4.437839 2.5581458 -0.18800831 2.7926621 3.005946 4.3828926 -0.37663943 -0.64115155 -2.4813848 -2.4175572 3.125064 3.2883618 0.794517 1.0868345 -4.5439534 -4.578666 0.5439681 4.844307 -0.026918514 -0.8566796 1.4795892 0.38721803 2.6317291 4.253767 -3.7466338 0.7762345 3.2503567 -3.31406 2.8836942 2.1081476 -4.3696856 -1.1126536 3.898197 -1.2115252 0.06135247 0.4271384 -6.393955 1.5670176 -10.6106825 1.0618287 0.3519279 -0.11437435 -0.8317642 -0.6784147 2.5546608 5.5966077 -1.7262613 -3.3070502 -0.7064454 2.4030855 4.2945476 -0.21475455 -2.1198547 0.20193568 0.78073823 -1.0605683 1.0241134 0.55329174 0.37500024 -2.2450182 3.640464 0.6805029 -3.5544906 3.3709164 3.9738133 2.1986957 1.8191609 -2.106984 -1.737588 -1.1051042 3.0726728 -4.362701 -0.1387079 -4.6649466 1.0838995 -2.4541774 -4.084286 -3.130962 1.0708531 -1.0562398 -1.8926802 -1.2728872 2.6238928 0.48369065 0.9321767 -3.3046813 3.5196953 5.3345013 5.2883353 0.5755789 -0.8480585 -0.99009526 1.6518631 -0.41032332 -4.6727314 -4.2129073 -3.4132192 2.2472274 4.627744 0.6524728 4.6447253 -3.6146092 3.3366253 0.90907526 4.8182483 2.5011208 6.228632 -2.4093146 3.9101667 -5.4018817 1.9452146 -0.27688807 0.93372643 5.6601424	Dibutyl phthalate is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. It has a role as an environmental contaminant, a teratogenic agent, a plasticiser, a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a phthalate ester and a diester. It derives from a butan-1-ol.
91846074	-1.8780286 5.864353 2.8027716 0.3730064 0.6018833 -16.005062 1.673121 -1.43091 10.0709305 2.7145362 -1.6220816 -4.234794 -8.125365 7.3499227 3.8947644 -0.37589592 4.6118593 -6.3524537 -19.995186 8.351585 -4.474528 -12.841497 -7.9219136 -3.4293945 -7.9486194 2.7586029 0.8886874 4.1801987 2.064804 -4.9909587 1.5103738 -0.5208837 2.6314714 6.9414315 14.29418 -0.039859876 -3.5138028 7.2145557 1.3546416 0.04807014 -9.573426 2.6032686 -1.4943448 0.885987 -2.3163092 -0.035662442 -0.4354703 4.130833 -0.26385427 16.390244 5.109498 -2.0134497 7.466268 -0.9179684 12.22595 1.336549 -3.4301875 7.3659153 -2.3120117 -0.45249003 3.287429 -5.8276114 0.5286609 4.409051 -4.450267 -0.3492637 2.7251127 4.260938 -1.5105336 -7.153248 0.94594073 3.5046027 -7.4222546 3.9825165 1.2490478 -4.7865634 -12.361437 9.1393 -1.1823732 1.9671204 -7.034992 -5.783537 -3.5132966 2.1813655 3.2852964 -1.3364367 7.306607 1.0307574 5.110227 -3.192439 -1.326883 -1.1966021 -0.19650444 1.7586406 -0.79393995 -3.0272129 6.861545 2.8667717 0.8783556 -3.277528 6.894444 -1.2234595 -10.230634 -0.036597587 8.834906 3.6638103 -0.029892296 1.8438518 1.1954023 2.5453165 -5.8466625 4.650973 3.893086 -2.1249192 11.211451 -7.735143 -2.7898023 3.7221603 8.357834 5.2073317 7.252753 1.8653493 -8.78506 -3.4376342 3.5008593 -15.077283 11.8948345 5.849044 -10.791126 6.360143 -0.76093024 3.0991194 -8.695426 11.049928 17.226084 3.5670872 4.7294397 -2.4398284 10.683091 10.657598 -5.6721616 0.4493 2.8511267 2.0125213 16.248234 -3.7445445 -6.8446603 11.450757 -9.950245 1.5421739 7.7405906 2.685029 -7.5112076 3.0690148 -0.81994677 4.676671 13.862985 6.2185435 14.096179 -4.5492992 -13.176399 2.145741 -5.456145 -0.5480563 4.0458307 -1.6057928 21.864447 5.9011965 -7.0378485 -0.521821 6.8461256 9.248326 5.441975 -1.369739 -2.0378957 1.6553769 8.329123 8.416758 -1.9545913 0.20321551 -8.882037 1.2100701 -8.439296 -0.4781578 0.7800101 -3.6665978 2.8000448 -6.534121 1.5388203 -1.5770359 5.398076 4.3444133 2.086072 4.857385 1.5035332 5.5851593 1.014825 1.1283069 1.6031129 1.0159105 0.9163455 -0.65278596 4.243256 9.674836 3.8966098 -0.4557137 -2.4917033 0.31499448 0.018285528 5.8148084 2.4036722 -1.4940944 -6.3980856 -2.7085285 -4.53747 6.452133 -0.95574754 1.0528836 3.3337426 -5.676528 -1.6418087 -2.2444715 0.19832844 7.0575743 -2.539753 -8.135379 -7.644591 0.9551367 4.4400544 1.7462113 1.1128016 1.6065981 2.7735841 2.2941306 -2.9904823 0.2997536 8.90374 -0.15516323 -9.853929 -5.014752 -4.1089 -2.471636 -2.4191601 -0.27530602 7.3099356 2.2113354 1.2585847 -5.639205 -1.3190552 -2.9143257 2.5980134 2.824777 -5.3645473 5.826988 6.03319 7.756448 0.0012181401 -11.259869 -5.540495 3.8178048 -6.8595448 -3.0661774 1.4600071 0.1091378 1.1344346 -2.4293709 6.109978 2.5483112 6.4375286 -0.102439225 0.33675045 0.2334483 0.32592008 0.069133475 11.107504 11.345211 -0.6452916 -4.9897137 5.2289667 4.848722 0.7388443 -3.2961025 1.451153 0.0510315 6.878311 -6.4507766 -5.0045896 -4.5117626 9.247375 3.424759 1.7570884 -4.762217 13.741464 -1.276965 2.5250323 -10.634467 -1.3401042 -3.487356 5.3860607 2.989676	Alpha-L-Fucp-(1->6)-D-Glcp is a glycosylglucose consisting of alpha-L-fucopyranose and D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from a D-glucopyranose and an alpha-L-fucose.
22887267	0.16985843 1.5380129 0.5685698 -0.14577028 -1.1046518 -4.92383 -0.9042903 -1.1778368 3.551975 1.7710457 0.263942 -0.9116297 -3.1167455 5.261386 1.9207407 1.4771432 2.9917772 -2.1680424 -8.683861 4.3022165 -2.1824908 -5.681902 -2.8697236 -0.8008464 -3.8557224 0.2172299 -0.42465082 4.049093 0.858917 -1.6199802 1.4291105 -0.4831566 0.54332423 3.4850252 6.4903226 0.054195113 -1.9272218 2.8643496 -0.98205036 -1.3641664 -3.9127595 2.511842 0.46786636 -0.011030972 0.41707894 -1.4451364 0.6017404 0.2028256 0.9870827 5.91445 1.804742 -2.9248261 3.0278196 -0.7842334 3.8460543 1.1245925 -1.2162353 3.1543596 -1.8786187 -0.273472 0.93434995 -1.7754627 -0.15180174 4.188912 -1.4910455 -2.147944 1.0922979 2.3258395 0.67580163 -3.3707073 -0.8500321 1.6827512 -4.1695466 1.9638231 1.2156147 -2.3411248 -5.6429634 4.6694436 0.26230216 2.2376359 -4.2922125 -2.1311452 -0.7412308 1.4096727 1.9603226 -2.1796062 2.1468148 -1.4229597 3.2862597 -1.4831988 -0.8514008 0.46621522 0.70899117 0.5114541 -0.76565075 0.073142976 2.1101217 0.7622786 1.5054977 -2.8940592 2.641947 -1.4772056 -3.4925277 -0.78949726 4.0936747 2.800516 -1.3728783 -2.1607409 -0.93723494 2.521882 -3.0358937 0.22666536 1.4915178 -0.4255141 5.1615605 -3.4410636 -0.6081305 1.8076369 3.6115975 0.6961587 2.3562868 0.82004666 -3.0005698 -1.2615519 2.326414 -7.1696467 5.097849 1.3566059 -5.140819 2.724726 -0.17330909 1.2912065 -5.9689193 5.522912 6.391291 1.5916188 2.464492 0.49365118 3.8173516 5.7604837 -2.6883266 -0.26310953 -0.8045827 0.4025144 5.379686 -1.5097541 -3.2418394 5.6070485 -4.392477 1.0653261 2.1116495 1.9421592 -3.6414366 0.9333992 -0.62263227 1.6194719 5.55412 2.9256828 5.5643945 -2.7720494 -6.687385 0.25346512 -2.8128824 -0.005527571 0.32650658 -0.93125796 8.235676 4.065641 -4.7107744 -0.57650363 3.3884816 4.4222016 1.4600683 0.4293378 -1.146675 -0.14197104 4.044557 4.498136 -0.6168147 0.32030362 -2.3254704 0.787707 -3.395874 0.39190477 0.86360735 -1.8095742 -0.101669386 -2.2686577 0.680268 0.099417344 1.7526476 2.123459 1.2885997 0.4053212 1.2316008 2.313448 0.88767093 -0.36351237 1.1513917 1.7026417 1.0470756 0.5148243 2.4980724 4.702866 2.1950243 0.5176754 -0.63442224 0.105219096 -0.09926515 2.693633 1.2089617 -0.80174387 -3.4483593 -1.678033 -1.7185513 2.850276 0.6841164 0.2590952 -0.0813078 -1.8045186 -0.23470178 -1.3353195 0.13414913 2.8121927 -1.2621089 -2.9787254 -3.1621208 0.83804935 1.6620051 -0.06545393 1.4443672 0.6738682 1.2481387 0.46113795 -0.93302584 0.70862216 3.3696754 -0.19746348 -3.809215 -3.103452 -2.0308714 -0.2483166 -0.99454296 0.82675886 2.2404983 0.82733154 0.7959865 -0.9320254 -0.4287837 -2.5425591 1.5663983 0.8440055 -1.7679791 1.5341868 2.1986248 2.8551292 0.6622887 -4.0721574 -1.5444263 1.6277065 -3.9157941 -0.5922246 -1.0072397 0.21349785 0.23746207 -1.2269361 1.7053857 0.2223867 3.0106587 0.4073055 0.42168397 -0.87273675 0.42860997 -0.9475881 4.647086 2.3287969 0.16380014 -2.1250236 1.1252284 1.5053014 -0.9252831 -1.4640915 0.45175105 1.4761947 1.5581307 -3.970129 -2.2288065 -1.8389053 3.8395684 0.45939052 0.12800455 -2.9236674 6.748922 -1.4843913 -0.117159426 -5.5116644 -0.88516533 -1.2250357 1.1763449 2.5560136	Methyl beta-D-tyvelopyranoside is a methyl glycoside having beta-D-tyvelose as the glycoside component. It is a methyl glycoside and a monosaccharide derivative.
91828265	-2.985064 7.3248086 -5.5369987 -3.465277 -2.3307498 -13.219242 -10.759799 4.4464235 1.4723781 0.15394396 13.527578 -17.956713 2.5323522 27.554955 10.538988 -1.3629627 14.848969 1.5180291 -23.635138 14.558065 -9.025221 -7.1119084 0.1675836 -13.291724 -0.68776774 -2.0687087 0.6807846 19.597713 -7.781076 -6.378089 -1.4931197 -3.7622068 11.176629 14.68229 3.461422 10.357685 1.7458562 6.6703854 2.7370284 -0.39485088 1.8551817 6.109284 -1.9913208 -12.516104 3.6610482 -2.960924 16.431234 -9.3979 6.10018 8.151112 10.570193 -6.4021072 4.237851 10.875343 -2.3528624 -0.09468922 -10.087009 -10.125782 -10.1031885 -3.2368653 -6.478391 -2.1963158 -3.2782621 7.3883033 -6.964574 -2.5072412 -1.9610054 9.158548 -0.7882193 6.68575 6.5292916 1.3879908 -5.764663 -4.3257756 -5.5394726 -6.6316667 -13.778945 16.328396 19.6299 19.387823 -0.5674379 -11.403093 -0.27645844 6.0924277 0.9082685 -4.4209595 -3.5733776 -2.834235 16.626629 -8.82308 -7.266928 -5.3802586 -0.29148263 3.593479 2.509542 8.160535 1.0144408 -1.4207728 -9.070688 1.3174565 -2.4396038 -15.404304 -15.324086 -3.7072484 8.216932 0.049940884 2.7582247 -11.698009 -0.28044528 4.429265 -4.6102333 -5.11398 -8.185423 -1.4856578 16.496325 -10.122178 6.20802 -0.61902666 6.252737 14.893525 7.4130135 -1.0336902 -12.743007 -5.92297 15.812899 -13.338966 18.45809 9.391412 -5.5505786 8.605866 9.807453 1.4541614 -24.126268 6.8236227 23.345016 8.453494 -1.9142442 -5.468851 11.418134 22.392256 -8.1447935 -7.967815 -3.6885798 12.2431 18.728445 -10.363464 -5.5419745 5.7862525 -10.87879 4.565077 11.755865 -0.030275652 -31.801407 2.362974 -5.4375834 1.6447352 13.231104 1.8870363 1.9565731 -17.531399 -11.164632 0.7241723 -10.557528 -8.252301 12.9257555 -16.130201 19.275524 12.299825 -7.755048 -6.729302 -4.851236 -1.031287 13.985297 -5.232238 7.156759 -2.5837476 6.796472 7.6962576 -4.0194516 4.9571686 14.34839 -5.2837377 -9.620052 -3.666281 11.670796 -10.609226 -14.939981 8.426059 -1.1610575 3.9557385 15.318812 -2.288751 2.4738088 -3.8198993 -13.943472 0.34358746 5.5992107 -9.695429 -2.8681347 -5.254205 6.1991997 -13.950688 6.0945406 4.9050837 -3.6344073 5.5637684 2.3287234 -3.9473164 12.281865 7.2223616 -3.06733 13.669896 1.3577458 3.2277594 15.314062 2.3640501 -1.8397664 7.6982903 -4.780453 -2.50478 6.1615343 -15.28395 -12.925358 -5.777351 -16.261858 -3.0377138 13.41427 -8.892369 2.7349062 -11.259494 6.666501 15.64291 -0.29348922 -5.3521657 -5.478668 2.2242541 -1.717617 2.3384397 3.979757 -1.6934648 7.0281653 -14.647179 -9.882859 -1.8452605 -0.4958267 -5.6139913 10.385885 4.297408 -5.2288375 5.475781 7.7119317 10.281169 11.071298 -0.16826043 -10.889412 -0.6009015 5.950023 -13.3904 6.498048 -12.5584 -0.3626845 -10.712581 -15.634794 8.672076 -19.456118 3.4576344 -2.6689818 0.79493535 3.6638236 7.5259113 8.419058 -5.6264043 3.2546916 23.121637 17.639742 -10.35817 9.262566 8.526606 -0.832169 -6.86026 -19.519424 -11.9674835 -13.588223 11.204827 9.539252 -10.89058 6.0701237 1.2293332 11.687711 -1.9350423 4.870521 0.07858583 17.322931 -9.890973 2.135987 -8.179262 0.8274605 -1.5967609 5.597412 6.714301	Me-YTM-T is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356. It has a role as a bacterial metabolite. It is an aromatic amide, an aromatic ether, a member of hydroxyindoles, a polyphenol, a pyrroloindole and a thioester.
22985	1.8945428 3.035365 1.0024818 -0.91200024 -0.19908759 -2.6761346 -1.707285 1.3664137 0.5774781 1.8386627 3.704512 -1.5246186 -0.04213754 -0.32668787 0.28102642 -0.90148467 -1.8599505 -0.19203432 -1.2656115 1.01411 -2.3975186 -2.2533202 -1.110889 -0.7481953 -2.166516 -0.3172415 -0.39888096 0.02326217 -1.0497756 -1.1334532 -1.6430186 -1.4992317 0.21450809 0.09790337 0.5919537 1.7025692 -0.7947589 1.8917234 -0.052383058 1.8570719 -1.6769267 -2.0880218 -0.4221146 0.9520818 0.3232754 2.1232498 2.0645072 -1.1178718 -2.782226 -1.0642254 3.0631568 -1.043359 1.2849483 1.7620518 1.407836 -0.76965857 0.98853636 0.0049888566 -2.0082142 0.6992849 1.9332275 -0.36975983 -0.06504634 -1.4311838 0.902458 1.013793 1.9570581 1.5618534 -0.19042775 -0.6065929 0.6069111 -2.0502915 0.20080408 0.3892502 -0.72457576 -2.2257895 0.04389969 -0.0673951 3.1576476 -0.93427837 -0.7353566 -2.944832 -1.8728054 -0.27309588 0.75316644 -1.908143 -0.5525102 1.7863528 0.30090094 1.8909365 0.045437574 0.780754 -0.23505706 0.42356214 -1.675767 0.8873887 2.4874396 -1.7520698 -0.38824403 0.2985719 0.05767426 1.0552754 -0.71117705 -0.44719237 -1.8944994 -0.74117947 0.2533532 -1.1842949 2.2727199 -0.47904998 -3.0438564 -0.15057074 0.60295355 0.9019672 0.6752965 0.5722321 -3.0780015 -1.6276406 0.30539644 0.7562364 2.711456 -0.78439397 -2.1570618 -3.1264184 1.3703511 -0.3316388 1.5003514 1.3108729 -0.21399783 0.25657123 -1.5732489 -2.3367167 -0.8606688 0.91615325 -0.8949685 0.98197794 2.347517 -2.7834477 2.050947 0.01644662 1.7507249 -0.2822043 -0.55692965 1.2005045 2.4381423 0.05868939 0.34545502 3.8224406 1.0733807 -0.34251145 0.42983565 -0.6004639 -0.5193669 -2.323916 1.2549232 0.87572926 1.3621377 0.11446435 -0.4193599 1.8344585 -1.3666961 0.61384344 -1.9870408 0.7012507 0.6473162 -1.6446404 1.6478683 1.589157 -2.730013 -1.4262878 2.124044 1.2927407 0.72104585 -1.8068902 1.9261986 0.089882374 3.9163334 2.233535 0.1169222 0.35796613 -0.28946504 0.26338613 -1.8202074 -1.2488656 -1.1376066 0.693655 -1.754955 1.4278255 1.1059437 -0.002085492 1.1271404 3.0174522 -0.6442929 -0.15699677 -4.048029 0.15226683 1.1100676 -0.57577974 -0.76398426 -0.122263186 -3.046379 -1.4028672 2.0863795 2.2645254 0.12178977 -0.7044836 1.2166874 -0.42476517 1.1964542 2.1454797 -1.6425134 0.94398206 -0.6355094 1.5099516 0.24173181 -2.0699112 -0.041549325 -0.56362396 -0.47250715 -0.00023691356 0.27707532 -0.35751903 -0.90751314 -0.22400504 -0.16583145 -1.8789912 3.8243163 -2.4080236 0.91045815 -2.0389688 -0.01756876 2.1184945 0.80831796 1.4453242 1.2945921 0.059996933 -1.2735296 0.7770461 1.213796 0.5692105 1.7134082 -1.7330998 -1.5161035 0.6142591 1.1993929 -0.04688423 2.6005101 1.0305864 -1.3550429 1.3965328 -0.31190702 2.152811 2.1382432 -1.1500479 -2.3415039 -1.613857 1.1791338 -2.320577 0.92164266 -2.024757 2.0410597 -0.42638367 1.1195757 0.37487844 -0.40716285 -0.9584263 0.032822058 1.2870847 2.0070214 1.3043388 1.4348443 1.1180838 2.7148578 2.609497 2.940417 -0.66623175 3.1819928 -1.190546 0.6028072 -0.16637768 -1.1796864 -0.8643292 -1.8879199 0.014015749 2.4536352 -1.1757371 0.03262037 -0.3630897 0.057218354 0.6604595 3.961359 0.983559 0.39518166 -2.0864723 2.5340047 0.038394332 -0.7632922 0.12704745 1.7395988 -0.27287036	Ammonium nitrate is the ammonium salt of nitric acid. It has a role as a fertilizer, an explosive and an oxidising agent. It is an inorganic molecular entity, an ammonium salt and an inorganic nitrate salt.
52937279	0.49516058 8.844025 -7.9089437 -3.1733832 -4.406965 -11.959574 -8.403274 1.9338017 4.2234335 5.1431293 10.298904 -14.091885 0.061597943 21.489107 11.165718 -3.6450436 12.70662 0.24676862 -23.97288 5.505737 -2.2156935 -19.666271 -2.3542795 -0.7750733 0.97901964 -0.2672799 -0.80724084 16.287659 -1.0803555 -10.034853 -0.64599025 -3.2287703 4.503084 9.98993 6.2037187 8.509222 -1.0293941 5.527013 0.9966751 -4.1736426 -1.0774078 3.0230029 6.3325467 -17.157238 2.0565286 -4.4851832 8.592538 -5.3065214 2.9262536 11.320933 11.383241 -2.4093492 8.843574 6.9611735 -0.94602096 7.7838798 -8.748515 -5.452558 -3.10806 -3.7920659 3.8338172 -7.1247888 -6.1127996 3.6823606 -4.330573 -2.308909 6.189189 13.090753 -5.18011 5.621404 4.033142 -1.4412476 -5.9415293 -2.0204399 0.041530497 -8.322972 -7.3974977 16.920788 12.7170925 15.119106 0.9680885 -5.999301 1.0050863 5.642193 1.3113561 -4.815923 3.1019044 -7.969719 14.670965 -7.325597 -0.0011423528 -4.90597 -1.5559988 -2.2765052 1.5299389 7.967204 3.4609573 5.5898223 -9.159495 -2.5228307 -0.62693304 -18.030033 -16.190823 -2.097656 12.49968 2.6983113 -0.40717816 -7.0867214 -0.055266947 -0.6884122 -9.107845 -1.8254098 -2.007681 -3.5694973 12.901793 -3.7393498 1.8276389 -5.220758 6.0624747 12.191463 7.347888 -0.034463897 -9.385457 -4.2940226 12.717489 -13.39841 13.0058975 5.0165854 -8.448479 8.367067 6.6138906 4.4880614 -12.984934 0.13697974 19.534649 9.906559 1.0041587 0.65210605 7.8857756 17.566217 -5.1150837 -4.0964713 -6.8369474 5.944683 13.615655 -9.592269 -8.235267 0.5945984 -10.851991 -2.3405457 9.818577 -6.9565096 -26.930523 5.517208 -4.132856 0.012778282 12.202165 4.216371 -2.7935367 -10.302099 -2.928336 4.779443 -3.1694772 -6.7622085 8.7511835 -5.073411 18.962404 8.587919 -9.173045 -10.327475 -1.9127893 8.632668 9.111617 -4.177016 -1.1899277 -3.5814297 4.9325647 3.2541068 -2.6272628 8.474547 2.535815 0.6362435 -15.381523 -8.379008 3.5209053 -3.9699595 -15.924755 10.636163 1.7461458 3.462295 5.828777 3.462038 0.21904719 0.054674856 -6.2424784 -3.7246077 10.711838 -3.8323817 -0.40055916 0.24856684 1.9895921 -14.135791 1.8695085 8.33305 -0.35250136 2.4424763 2.6915112 -8.42727 8.570122 2.86907 -1.9402068 14.494089 0.09697979 -5.169798 4.7934933 -0.7629037 -2.0377448 7.385092 -0.75988555 -5.191025 3.8726444 -14.86403 -5.9512024 0.9439415 -7.600744 -7.6425686 8.794386 -5.857461 6.209472 -6.488735 10.503121 15.756122 7.471061 -7.143755 -3.8772397 -0.66110516 0.65376115 -1.6166195 -2.1578443 -13.060919 -4.518715 -7.6296077 -12.649528 2.3745792 -0.42292127 -7.617936 3.589375 0.14417437 -6.528268 -5.654866 3.2330663 10.058314 0.25551873 2.2081103 -0.3845861 0.6363589 7.1556506 -5.161706 2.122662 -7.4514112 -2.699338 -9.854677 -8.106716 6.1947894 -10.221891 0.13296935 4.8712444 -1.554581 0.19156864 4.660699 7.143561 -3.0630217 -3.3777018 15.9584875 13.666597 -2.3037446 7.834803 10.764253 3.7293668 -4.505342 -17.7953 -9.350245 -5.6288395 12.412368 11.182508 -8.685182 -3.378491 3.5255208 13.989765 4.5685935 -0.91711795 2.1003637 16.30287 -1.5723605 -0.7256559 -13.624803 9.830008 -2.7580912 2.5927837 10.442705	Phomalevone A is a biaryl that is 5,5',10a,10a'-tetrahydro-9H,9'H-2,2'-bixanthene-9,9'-dione substituted by hydroxy groups at positions 1, 1', 5, 5', 8 and 8' and methyl groups at positions 3, 3', 10a and 10a'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a member of xanthones, a polyphenol, a biaryl and a polyketide.
25117092	1.375004 12.50794 5.4515333 -13.92053 4.5938473 -19.92651 -7.168784 10.277489 -6.0372834 6.8849955 9.08215 -17.350899 -3.093968 0.15410736 0.40253484 -8.027328 -1.4374424 4.877091 -26.675434 5.0008097 -14.833029 -13.271665 -4.9613094 -25.528017 -7.618266 14.475384 2.4351025 15.373215 -9.063478 -13.34024 1.9755899 -9.319414 0.35048056 13.162545 16.549908 11.389938 -9.081911 26.097364 -4.4437976 12.186111 -11.277631 -13.277283 -0.21343383 -3.5608792 -18.153185 -1.4978845 -2.1767442 7.924051 -2.7830746 21.02297 16.259455 5.910092 13.458856 8.748878 13.047317 -10.908839 1.9255215 1.1240107 -2.208288 -5.1747546 -2.0193698 -20.619171 4.6411867 21.909758 7.2372117 1.6912472 -0.4863621 -1.054874 1.9595597 -4.942495 -0.94956195 1.8478804 -11.282352 12.040501 -4.807664 -2.4319637 -8.759541 14.624989 1.4007674 6.327952 -14.018159 -8.141431 0.37925178 11.466182 4.866153 -3.4380496 12.410457 5.6635084 24.374498 -9.77089 3.4912603 5.83009 7.8195105 -0.69235295 2.8659935 -2.1305487 4.126349 2.097326 3.5096974 11.45337 11.420926 7.6940084 -14.622098 -3.7061357 -6.694468 8.440184 1.785625 4.2382708 6.786077 15.054337 -10.770082 7.5092726 -12.472298 -4.5689335 11.54517 -8.750056 -2.963647 8.916387 13.718588 20.05875 21.414204 8.4717045 -20.473024 -2.3877425 11.344932 -31.603703 17.528383 23.0229 -2.8120565 11.595799 19.789593 -6.938743 -12.509893 13.437804 21.53567 -2.2486875 6.6799617 0.11142373 27.441162 3.3619874 -15.330754 1.9242941 4.114461 11.4068775 30.974916 -28.631021 -11.028256 22.908085 -20.19561 4.552507 14.397603 -1.7806265 -18.306158 7.4291434 -9.481752 8.897181 17.667778 19.929905 31.07127 -6.0855136 -22.693262 3.1730466 -13.544498 -14.147635 16.398281 1.6238241 25.909233 16.227219 -10.536755 10.896819 8.472785 17.987564 3.461917 -1.8987157 -4.3981524 -2.817465 29.533113 14.1343355 -25.616188 -24.533543 1.0477837 2.6369052 -14.523876 3.47014 14.17963 6.575662 -2.893152 -1.810566 9.503471 14.615528 10.398027 20.53054 -5.19512 -0.96845484 -2.5516152 4.9796443 1.9674587 12.899693 8.842123 1.6514404 -10.312303 -5.1129794 8.692938 11.614048 5.758266 -13.462484 -0.4546016 0.7607201 2.591453 4.9636393 -3.5141144 -0.3824596 5.206163 -14.206051 -1.4268636 4.0624843 -15.144942 -0.44108215 15.918499 -10.989338 -5.207721 4.5190773 -9.229174 9.7105465 -32.118378 -0.4727292 -9.520908 1.3415188 -9.81692 13.644744 -0.34014255 6.6909847 -7.7070465 -5.987219 0.19909129 -0.856797 20.645454 1.933619 -11.740117 -0.19529226 -2.6359272 -8.716284 3.8430333 -5.3474545 11.527423 5.919812 4.4784408 -8.642656 -8.887431 12.677949 11.620625 3.1800811 -2.390945 6.6400976 3.380239 -1.6716734 11.22765 -19.677288 -13.794285 -6.5834956 -0.35624108 -12.3910885 -1.861036 -5.463001 7.2952247 -3.330852 3.637934 -7.5822973 17.06344 -5.0168495 -7.165579 -6.090954 0.93856835 6.1034503 13.568602 22.726908 -6.645947 -8.052159 13.597106 -3.4481409 -9.073543 -6.4763327 -5.26059 -0.8766563 21.739672 2.018928 1.04102 -1.7959919 17.978958 10.145355 15.826386 2.1602373 20.209087 -3.2742555 7.51041 -19.318739 7.6050577 -1.9495474 11.244412 11.957968	N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxy-8-phenyloctan-2-yl]hexacosanamide is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 4-phenylbutyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.
971	-0.4708163 1.803995 -0.47278723 -0.32717776 -1.6319449 -3.0806558 -0.032495722 0.7788888 -0.72344416 1.0530218 -0.34059706 -1.3247226 0.51086956 -0.89917076 -0.18214545 -0.66496396 0.8126598 -0.10331461 -2.6620421 1.4828134 -0.3844511 -2.356359 -0.26332957 -2.8639493 -0.8603848 -0.09240651 1.0298213 1.3070431 -0.92374027 -2.2838786 -1.3392746 -0.39478204 0.95351213 2.227607 0.6914857 2.211503 -0.13258988 1.5799736 1.0853134 2.8598185 -1.6214185 1.4977666 0.36784193 -0.13856189 -1.8573298 0.7201756 0.10272658 0.4271114 -1.0918521 0.85445994 1.8911619 0.6135824 0.07478681 1.4243666 1.2826763 0.90219796 -0.03151159 0.044502914 0.37320828 -0.68618095 0.36304826 -1.3766937 0.44892251 1.2518381 -2.527684 1.5600317 1.322502 0.4191914 0.57076603 0.72029614 2.0273142 2.2886903 -1.9059808 -0.3791229 -0.8728753 -1.4488537 -1.9745779 -0.08156334 0.42706037 1.2917938 -1.2340025 -2.0995455 -0.3769198 1.1231039 1.3021969 -1.7974532 -1.3835214 0.96652246 0.107310995 0.32996535 -0.15595472 -0.32525283 0.35491133 2.0424833 -0.47586492 0.29279765 0.9244124 -1.8440965 -1.7317072 -0.9847825 1.0407608 -0.8394309 -1.919183 -1.6010256 -0.23355801 -0.49017006 -1.8331527 0.21237066 -0.37578323 1.1172863 0.67169875 -0.75909853 -1.3322358 -0.81900775 0.22996375 -0.5386074 0.98678327 2.0448933 0.26615518 1.4119396 -0.46603304 -0.18343881 -0.65465343 -1.0464561 -0.4942798 -0.1807527 2.321657 2.1586173 -1.2691281 0.551944 0.95024085 0.83866286 -2.6978815 1.1574981 2.372821 0.7131803 -0.31151322 -0.15403336 3.9584818 0.600289 -0.3526926 0.05330809 -0.88323504 1.6562364 2.6737447 -3.0524697 -1.5642473 0.9993693 -0.01867865 1.0345019 0.17226028 -0.85909593 -1.7678343 0.29103014 1.2632027 0.6381619 3.3388727 0.8443092 1.7896249 -0.40589398 -3.0307674 0.5693774 0.047245048 -0.8471147 -0.6212539 -2.0383043 3.9979203 1.7211882 -1.8897052 -0.120887205 0.057361126 0.92185926 1.7114755 0.12754463 0.09026794 -0.11016232 2.8127718 2.3047647 -0.94276685 -1.4455059 1.6161089 -1.7301345 -3.1468577 0.6286584 0.7548921 0.5852388 -2.1718 -0.08317781 0.4457522 -0.14473774 2.182842 1.3691599 1.9479661 -0.73228925 -0.79522 0.698148 2.4414864 0.643661 0.46399432 -0.6852534 -2.418579 -0.013432354 0.048740797 1.9356307 -0.8493675 -0.5170109 1.8906262 -0.13523805 1.7316737 1.5658917 0.92607546 0.90337294 0.49405324 -0.61118484 3.152829 -0.23783854 -1.8653454 -1.3056976 2.4890645 0.09622225 -0.45040658 1.4718559 -1.9666884 1.9165958 -2.323414 0.29990825 -0.6902127 2.306808 -0.8274038 0.6277802 0.38744497 1.475791 -1.6052814 -0.32803625 0.15909512 0.26717567 0.5590858 -0.5284245 -2.1067898 -0.8922179 -0.042431325 0.73187673 -0.89289415 0.3076664 0.23545277 -2.613091 -0.49176377 -0.10528035 -1.5972983 -0.64456654 2.35459 0.27052003 -1.1308664 0.9995371 -0.5502818 -0.24735343 1.1745833 -0.59666765 0.37216908 -0.58166516 -0.17271972 -2.5829003 -0.20001084 -0.9659796 -0.9902506 0.18318409 1.5550053 -0.07577291 0.4245224 -1.3160985 -0.8774371 1.2147 1.1623752 1.8330308 0.9353872 -0.05426471 -1.5139856 -0.774303 -1.0835799 -0.11849314 -1.6147624 0.56616735 1.7172685 -0.90058964 -0.13626167 -1.0350679 0.6703622 0.34374392 0.52740234 0.27428603 2.7568507 -1.5623845 0.9771986 -0.8702383 -0.4974144 -1.3227085 0.4912774 -0.29989296 2.5678575 1.3572248	Oxalic acid is an alpha,omega-dicarboxylic acid that is ethane substituted by carboxyl groups at positions 1 and 2. It has a role as a human metabolite, a plant metabolite and an algal metabolite. It is a conjugate acid of an oxalate(1-) and an oxalate.
440918	-0.4159692 1.7860812 -0.66425765 -1.4334855 -0.95271295 -2.346401 -0.29592487 2.394871 -1.809262 2.1460693 1.5267644 -2.3879886 0.6935807 0.039816126 -0.3100553 -1.9547044 1.7538168 1.394871 -3.9544501 0.7274911 -1.2225178 -1.7730062 -0.8452308 -3.3633833 -1.2567658 1.6481278 0.87076044 3.4619546 -1.689384 -2.7088869 -0.94025517 -1.6390269 0.571606 3.0483768 2.8226736 3.1829634 -0.4613239 3.8778932 -0.10037695 2.8795946 -0.8218702 -1.730339 0.067160636 -0.64554626 -3.8010588 1.4630878 0.2927037 0.6129652 -1.0944666 1.8495516 2.13022 0.8855476 2.3614135 2.0607285 1.1246289 -0.92164445 -0.7217226 -0.6759269 0.15726933 -1.0765837 0.11218672 -2.589353 0.6578796 3.4424233 -0.5627534 0.80838275 0.79454255 0.38804024 2.2189379 -1.6388828 1.4612979 1.2619394 -1.7406507 1.180204 -0.8205565 -0.56227636 -1.2728771 1.3453043 0.8694575 1.3461205 -2.148131 -1.9637936 0.1629205 2.1515262 0.4622953 -0.70544565 -0.34695795 1.0470165 2.1850624 -1.617872 0.0110473335 2.3928092 2.0313704 0.7102323 -0.29493666 -0.53608227 0.4060635 -0.89998555 0.6535889 0.18311167 1.1874472 0.5032002 -2.251099 -1.3694557 -2.348846 1.0990461 -0.67513955 -0.0007074438 1.3364389 1.7566127 -1.9370434 0.44558242 -3.4571903 -0.85588735 -0.63836044 -0.29852188 0.2421568 1.8835785 0.79390955 3.3077235 2.608605 1.1526881 -1.0388265 -0.82682186 0.8798551 -4.2099924 2.7699888 3.0822473 -0.967814 1.3233081 3.224183 -1.264544 -1.838768 0.844144 2.0693152 -0.786813 1.0590451 0.3657805 5.6447244 1.1130167 -1.4691044 0.25724533 0.27636975 2.697311 3.174413 -4.7042274 -1.8488417 3.0256822 -2.998281 0.26478338 0.882916 -0.7142089 -3.8708808 0.39720413 -0.3473605 0.8120315 2.758693 2.4197924 4.8590875 -0.878165 -4.774643 2.0040393 -1.0242825 -2.05441 1.7845621 -1.0789591 2.3141522 2.9702349 -2.1885622 1.3178209 1.0326475 2.3461194 0.49517158 0.41203102 -0.77272004 -0.3277227 4.4211054 1.62665 -2.8093274 -3.0990841 1.2291558 -0.7890302 -2.3471706 0.911413 2.5727296 1.1968226 -1.7884058 0.0793757 1.1112769 1.7695981 2.2058141 3.8813512 0.48969278 -0.69571686 -0.7867814 1.1893115 1.9828258 2.0883408 1.6845645 0.1278652 -3.164502 -0.25171155 1.3594134 1.7894708 -0.10814372 -1.3105458 0.7738385 0.7241212 1.2611214 0.7052118 -0.5931535 1.3198346 1.5284964 -3.433241 1.8632895 -2.1163805 -1.8285868 -1.4503894 3.0236855 -1.0980773 -1.3119179 3.0052426 -2.5043278 2.6108553 -4.4569497 1.1390558 -1.3831346 1.3034378 -2.4050608 1.5720394 0.03960663 0.16471063 -1.8059152 -1.1798133 0.29566157 0.3771651 2.9910054 -0.9871454 -1.7802259 -0.8539932 -0.8990623 -0.31974941 0.10016803 -0.44465703 0.57101053 -0.3784353 -0.015114047 0.08338337 -1.8862699 2.1752474 2.971496 -0.17321174 -0.70468843 1.3446245 0.46832103 -1.3924315 3.228542 -2.2369254 -1.3793195 -1.1506948 0.62107366 -2.8374062 -0.74211407 -1.4458556 -0.027820587 0.655347 1.7605516 -1.6241269 2.400628 -1.1583335 -2.0947182 -0.37855744 1.2405729 1.4855844 0.38087982 2.9918938 -0.91788346 -0.75890756 0.7495715 -1.5417601 -3.3207233 0.672354 -0.32580566 -0.91827965 2.562191 0.08880565 0.21662863 -0.5333845 3.025807 2.0938754 2.872398 -0.5516679 2.0087469 -0.4340211 -0.017066985 -1.3826528 1.1946299 -0.11238504 2.457503 1.5603033	6-oxohexanoic acid is a medium-chain fatty acid comprising hexanoic acid carrying an oxo group at position 6. It is a 6-oxo monocarboxylic acid, a medium-chain fatty acid, a straight-chain fatty acid, an aldehydic acid and an omega-oxo fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-oxohexanoate.
10083434	-0.096482575 3.3490186 -4.873438 -2.8536725 -2.8696225 -2.8200314 -1.0400703 1.8566878 2.8921032 -0.6439057 5.900845 -6.6448727 1.5075006 11.519789 3.8157942 -0.6942998 7.2145424 0.88788366 -10.720441 2.1284435 0.57783955 -7.073183 1.8302666 -2.4619646 1.5629183 -2.3250961 1.0677086 8.6638565 -2.4879217 -2.5827508 -0.61662567 -0.16677348 2.5993714 4.5643487 2.1404986 5.1198173 -0.6959326 1.3294561 1.1330783 -1.5997003 1.6270452 -0.3718845 -1.0657686 -8.948296 0.8828245 -1.2080686 5.249698 -2.9024308 2.979518 5.2383947 4.2773213 0.23948547 1.7846782 5.4396234 -1.4437312 2.832314 -4.08469 -3.9703217 -1.1772501 -1.744084 -2.005859 -2.119578 -2.621078 0.97391355 -2.6545777 -0.8151821 1.8970181 6.6300383 -3.141374 5.267584 4.2705646 -2.3733087 -1.9078928 -1.5882087 -1.8519536 -5.0707307 -5.1413116 8.088142 8.61518 8.554866 -0.812097 -4.313332 -0.15982857 2.1336737 -0.34931016 -0.45310003 -0.71145135 -3.7024615 6.7651963 -4.160783 -2.2393174 -2.393467 -0.28959763 0.25412735 -0.19835374 4.4739423 2.7296596 2.3590817 -3.485294 0.9134338 0.88495266 -9.272712 -8.647958 -1.9431167 5.2473097 -0.43280715 -0.527012 -1.5247445 0.7987945 -3.885851 -3.9674735 -1.104006 -2.1146529 -1.6918362 4.577268 -1.8004098 0.3653132 -3.490592 1.6252106 6.4309025 3.965119 0.47966903 -5.0283294 -2.998632 5.147395 -4.5145674 5.57945 0.4796974 -3.6550443 3.4322348 3.1417222 0.5834503 -6.9642735 -1.5941195 9.145681 3.6963305 0.50146997 -0.7137139 5.4136524 9.380249 -3.9721136 -3.0471306 -5.4354463 3.8830879 6.084303 -3.9582107 -3.6053767 1.2084489 -5.688052 -0.10676082 5.714341 -1.9236332 -16.037045 3.169714 -1.9812684 0.8196203 5.929252 2.5721939 -2.625646 -5.9600434 -2.0391743 3.2238946 -1.5351006 -2.4806867 4.994946 -3.9660869 8.743245 5.0348864 -0.77520424 -5.1036773 -1.9143944 1.5949684 4.2876925 -2.727026 -1.8206933 -0.49139005 3.4400215 1.3624926 -1.0969007 4.370935 1.9158162 -2.3975275 -6.571726 -3.6199307 0.8613801 -3.9399884 -5.5133777 5.4155545 0.54568934 0.8167088 2.1946876 3.475001 1.4760716 -0.90738744 -5.4912395 -0.66766423 2.7883403 -4.0910773 -0.17162985 -1.0008394 -0.018102236 -7.1427197 2.0950866 3.6001422 -1.0449092 0.38006398 -0.08865718 -3.2012525 4.7997503 0.9915786 0.4361903 7.509295 0.18200575 0.47663677 1.8672787 -1.306068 0.5581473 4.1830626 0.62642217 -1.917456 0.1726764 -5.217382 -1.8129451 1.7897198 -4.6069326 -2.8576727 5.8955507 -3.7504025 1.7766088 -5.712409 4.995236 6.1021094 1.7763014 -2.1373827 -1.9833198 -0.06711542 -1.6513926 -1.1698934 1.7089452 -4.099698 -0.92313755 -4.943668 -5.2790337 -0.81947047 1.6219966 -2.5098963 2.3374472 -0.2914575 0.29707292 -0.22064011 1.2961874 3.930863 1.3486418 0.46233344 -1.2153991 -1.35278 2.7568798 -4.4396534 2.0224235 -3.074008 0.5691546 -7.090108 -4.061328 2.3982074 -3.627574 2.7194927 3.5802658 1.7092811 -0.18005913 2.5426567 3.4013534 -0.04000338 0.93270624 8.467119 4.331912 -0.9779856 4.337194 4.2056246 2.5088758 -2.8871539 -9.440136 -4.66707 -5.2624063 3.9238276 6.278403 -6.0553756 1.1118927 0.84148043 6.634864 0.9538758 -0.39901435 0.6450629 6.566313 -1.0277413 0.4677083 -6.412559 4.282861 -0.27865127 1.6983473 4.0501037	Aureoquinone is a naphthoquinone that is 1,4-naphthoquinone substituted by hydroxy groups at positions 2, 5, 7,and 8 and methyl groups at positions 3 and 6. It is isolated from surface cultures of Aureobasidium and acts as a protease inhibitor. It has a role as a metabolite, a protease inhibitor and an antibacterial agent. It is a member of phenols and a hydroxy-1,4-naphthoquinone.
64957	-0.039496824 10.420977 -2.261327 -6.362495 4.1825705 -9.649495 -12.0471325 6.575278 -7.2869554 4.70504 10.310129 -8.612904 1.1838919 11.095713 5.2303014 -5.3160143 0.45831987 2.1087558 -10.098762 6.776537 -7.931532 -1.0940568 -2.4567344 -7.5598536 -0.20552912 -1.5384974 -2.7911792 6.026254 -2.7560885 -6.0340166 -2.1843517 -1.0348555 4.1101336 1.6042581 -1.3219857 5.6192946 5.478922 3.0809004 1.1153723 -0.111910224 -4.552197 1.0550336 2.1856267 -2.470848 -2.1104257 -0.5554376 13.284907 -7.5088224 -3.9929254 -0.5062122 11.209153 0.86267084 4.274936 4.6179323 -3.346051 -1.6371917 -3.4724376 -7.420562 -9.558949 0.7396234 1.9943026 -0.2731523 -1.2480217 -0.5134654 -0.6644882 5.503921 -1.9908198 -0.028513826 -3.9697094 5.8826857 0.5032823 -0.81175303 -1.5488667 1.1294568 -4.013531 -2.5404828 -3.9524608 6.608339 11.130604 6.9466777 3.5769587 -6.3066525 1.8515359 -0.45596638 -2.783761 -3.157811 2.5941277 -1.3658241 9.228159 -0.86088175 -3.115987 -10.871648 -0.4802944 0.5414849 0.3307743 3.2303147 1.3952812 -2.11393 -9.039983 2.1296685 -3.5413363 -3.6530635 -6.253566 -3.0599096 2.608518 0.6079167 1.8226314 -5.219925 3.7787614 2.6592631 -5.442756 -4.450921 -5.528091 -3.9467762 8.55565 -4.7212467 3.5271468 1.1104802 1.1678963 8.155439 3.6811647 -3.9583101 -8.458266 -3.078353 11.753668 -6.5888176 6.80914 7.314919 1.4589145 1.3003116 5.1380744 -0.70237774 -10.539696 3.3228498 7.8233643 5.7394896 -2.0435188 -11.448744 2.1003084 5.1136527 -0.25309965 0.60651064 1.5189294 5.197523 14.513162 -6.992962 -1.7422026 5.8170333 -7.5256042 2.0241153 13.79231 -8.850846 -14.394673 0.25090012 -3.7533736 -1.2554376 3.5920854 0.15794784 -1.0948583 -8.370962 1.404061 -1.1706805 -8.316947 -1.8237344 7.896543 -5.2357383 14.795554 4.814534 -3.8318694 -5.4700785 1.7704194 -3.5565927 10.951302 -3.4414349 7.5354156 -3.8162713 8.367711 -1.922183 -8.024215 2.2062747 10.349166 -0.6679538 -6.4333544 -4.5021873 4.2864246 1.0272088 -11.131124 6.602742 -2.7551804 -1.7358598 12.99282 -2.3808377 -2.9051473 -4.307702 -10.629141 -4.432168 2.9318695 -1.4294131 -1.1826519 -0.82427365 1.6034665 -16.256493 2.2665496 3.5314727 1.3433305 2.9399724 1.5029674 -3.3167937 11.07278 6.0830655 -3.1227086 12.658028 4.322025 8.682057 6.5349526 1.9952676 -2.7927659 5.6285696 -2.8382442 -4.2011714 4.96822 -15.099728 -9.824931 -6.145774 -8.388754 -0.21384239 14.065283 -7.823715 5.2834325 -6.220618 1.3862553 13.530674 4.547497 -2.0930262 -1.9602746 -0.17534319 -6.6397767 2.4744778 3.3306134 0.53048134 2.4308376 -10.793642 -8.440608 0.5599798 -0.31323442 -3.401738 8.7827835 0.8359586 -8.6516 4.4485636 0.53119487 11.983968 11.630022 -2.8418202 -8.688224 -1.2856659 5.5868587 -6.9832954 1.9374176 -11.7278385 -1.2362771 -2.9174452 -6.034906 5.9838314 -8.605738 -2.6693277 -4.4317555 3.6433394 2.0631146 7.8958015 5.040906 -0.5267286 4.3791366 12.484315 16.122099 -8.280307 7.014728 6.420591 0.26943672 -0.31572622 -9.177233 -10.577394 -7.9289117 9.743416 5.580036 -3.4836426 6.8306985 -2.1626136 3.6975505 -0.97035855 4.964379 3.3489568 8.171077 -5.975051 6.0765386 -4.0520797 0.932915 2.9351556 3.0208354 4.466861	Iodonitrotetrazolium chloride is an organic chloride salt having iodonitrotetrazolium as the counterion. It has a role as a histological dye. It contains an iodonitrotetrazolium.
71464641	5.6136594 8.423603 -2.06635 -9.018558 -2.4165673 -12.472247 -5.5758305 3.6184065 -4.9247737 2.494321 5.9413767 -11.309731 -2.6329746 -1.8819966 -4.7909822 -1.8978938 3.4152443 1.3400258 -6.7532125 7.270838 -9.011906 -2.990787 -9.811187 -9.697237 -5.09641 3.2436302 4.140344 9.273592 -4.910587 -4.925198 3.0411162 -0.14636594 0.30897075 9.105659 7.492006 1.9513309 -0.8208292 3.9658415 0.30744445 7.60838 -6.065183 -1.0824326 2.3731353 2.769158 -8.711245 1.1631536 0.5028425 0.09882592 -3.3370275 4.571114 5.975296 2.2191942 -1.5069492 2.3227751 2.469152 1.2289338 4.6557703 2.8981261 -2.8207836 -3.8807893 1.1031947 -6.936715 5.72054 9.0086155 -6.2462525 3.7427177 2.9005492 4.3356824 0.46971056 2.197308 0.007623664 6.683204 -7.904574 -1.7703414 -2.252332 -3.152284 -5.1608367 5.678114 4.024874 9.8435545 -11.6237135 -6.6619544 -3.2155318 11.858363 7.3213096 -9.434478 1.7565049 3.043998 13.431891 -4.140063 -0.45509097 -0.9382696 -4.4839754 6.923488 -4.752285 5.5798283 -2.6113808 -1.8230746 -4.3838615 3.1225102 3.8517456 -2.448451 -8.269742 -3.0490494 2.206161 -1.9368641 -7.0061135 -2.557484 -4.161603 9.959337 -4.8528075 -3.150872 -3.5758743 3.60569 7.818347 -7.582953 0.25376895 6.1682253 7.355849 8.704745 1.7857982 1.2966197 -7.4037733 0.41478994 5.140817 -10.477297 14.49718 10.779648 -0.45167437 4.280631 10.035368 2.096699 -11.19724 10.361583 11.380656 -2.0655959 1.7991452 2.7024872 13.623655 2.431991 -1.9492762 -2.885622 4.609816 7.603039 9.263432 -10.549194 -6.8122 12.513953 -6.2519326 1.8012849 1.4115227 0.98696715 -3.2544665 1.3680047 -1.2782488 0.5721294 8.274742 6.141296 8.971371 -3.5552692 -11.668923 -1.4656186 -9.889287 -6.7117095 -2.5464842 -10.883669 17.42601 5.7368016 -4.5592537 -1.0777247 -5.680092 3.5890274 5.041414 0.0015668422 -1.8907235 -2.5572035 8.592509 12.274948 -12.913061 -10.199996 5.9603076 0.31834793 -7.1713014 3.0661688 8.565308 2.8160472 0.059497982 -0.422879 3.0504575 8.022594 10.952399 6.5774264 5.3660736 -6.8399124 -5.3071065 2.3833292 2.7703393 2.538801 3.0950336 0.36765856 0.009507969 -2.373056 2.9726562 5.8007812 2.20653 1.1846178 6.9575863 4.2409 2.0933475 8.758168 4.854802 -2.4599452 -0.87364715 0.20592095 4.517144 4.799512 -5.3590865 -6.576772 0.7916826 1.6650559 4.766749 -0.050219357 -4.5019827 -0.29621503 -9.548835 -2.7166119 -6.5112224 0.85801697 -8.80646 7.888802 -2.5445719 0.5348202 -6.7604294 -1.4054675 5.8925476 5.9415483 4.689745 1.3275806 -0.8795838 -1.3846409 0.32330468 -2.9726748 -4.446239 0.95228857 -2.0591807 -4.656607 -0.46922213 0.9383642 -7.7384024 1.9664114 12.386033 4.1730027 1.274407 3.3359447 -3.0198445 4.2715955 7.064737 -8.229125 2.1999483 -2.201955 -2.7012112 -5.0948343 -2.9537487 0.8690462 0.7570287 -1.1339071 3.002114 2.1201086 10.258284 -1.2748451 -3.3888352 0.35802987 1.1830696 4.1461678 10.324904 -2.6784763 -4.404261 -5.014085 -7.4372125 -3.834023 -7.9754877 -1.7115601 -1.6796349 0.19554013 6.210614 -4.8326564 -1.0019884 -0.22754782 4.8345494 -2.4091103 10.808794 -4.1857057 9.784134 -4.1408114 -3.3635929 -12.938129 0.19905585 -2.4665616 3.6968503 5.3931355	Lys-Thr-Pro-Pro is a tetrapeptide composed of L-lysine, L-threonine and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-threonine and a L-proline.
51039178	-2.1115239 2.3206773 0.48147652 -1.9887917 -3.531739 -4.6881742 -3.0453823 0.031759143 0.025805414 2.3712587 5.2922006 -4.9844627 0.9064642 6.935516 2.6737432 -2.0426054 3.698029 -0.31211835 -8.596141 4.0416765 -1.5568696 -3.6064417 -1.4393686 -4.6863604 -2.8836005 -0.7550247 0.6672802 7.2417736 -2.0136535 -2.1846218 0.029105425 -2.0562432 2.089827 3.484962 3.98104 3.5321531 -0.003870234 2.757486 1.0763698 -0.47851482 -0.079318136 0.43324327 -0.4028995 -4.2704196 0.46717238 -2.214902 2.7820988 -1.6229051 1.3576108 3.8690941 4.522354 -1.5258665 2.6511831 2.7112384 0.5807602 0.6436448 -2.8536491 -1.9073312 -2.0899835 -1.7738211 -1.9916989 -2.4894147 -1.2493643 4.219228 -0.19581676 0.09955701 1.8050153 1.3815354 1.6060503 0.6410488 1.5531763 1.0959393 -1.5365266 0.4593919 -1.6980584 -1.812618 -5.052063 7.7155213 2.7538917 3.218991 -1.7450784 -3.0317907 0.6447735 1.2598125 2.0886424 -1.4764426 0.4317225 -1.4676622 7.6639233 -2.2130237 -1.3553122 -1.2457775 1.9717458 -0.406901 0.6586393 0.7461411 1.6868995 1.0583228 -0.9631382 -0.15154313 1.7273803 -3.9787 -5.2575436 -2.6613815 0.5150493 2.3153722 0.63681054 -1.7946088 1.4953233 1.3700334 -1.6900724 -0.33011258 -2.7077413 -2.317962 3.5971076 -2.7657883 -1.3063858 0.3020742 2.053894 4.4711714 2.8811128 0.66041905 -2.2813046 -0.90409625 2.3985205 -6.1917186 4.618108 3.2823985 -2.5605235 3.1316593 2.6740794 0.61563015 -6.145789 2.8974202 7.418781 2.3454988 1.2963647 0.3246264 6.1445155 5.399054 -3.243629 0.00593926 -1.1958853 3.423809 6.459684 -7.166905 -2.0423229 2.9480157 -4.0856156 0.7182917 2.115621 -0.38883832 -8.527406 2.1397135 -0.6579599 1.2957268 4.5797887 3.1458235 3.3506088 -4.215484 -4.5025134 1.9455764 -1.3273315 -2.9498556 4.529757 -2.4620087 7.0226026 4.1220303 -3.3780131 -0.06735973 0.8152026 3.3924131 3.349969 -0.4602833 -0.71977943 -1.0894015 4.7808995 3.7091627 -1.6350958 0.25135106 1.1888779 -0.8195693 -4.8887997 -1.3860521 1.878618 -1.7244067 -3.045512 2.1170957 1.3708899 1.5280141 2.0932105 2.2706926 0.9124839 0.0072317123 -1.0278617 1.2663372 3.7226465 -2.0556464 0.24711475 0.69152445 0.5501668 -1.5995694 1.8919506 3.746325 -0.44064125 -0.5060301 0.1691348 -1.4592183 2.9281042 2.6050737 -0.6449874 2.6996846 1.2047836 -2.220808 2.2202907 -0.050105862 -0.5290148 2.8442361 1.3937819 -0.028733365 0.8924346 -2.0739672 -3.0572321 1.6082699 -4.8398867 -0.68902254 2.894619 -0.7109453 -0.051537383 -1.7917756 1.6401637 4.232233 1.229825 -1.9210451 -0.48186538 -0.72348446 -0.61044973 -0.023746192 -1.871768 -2.091544 -0.27352235 -2.5292017 -2.7112296 -0.9157388 0.9923369 -0.2890608 1.0770023 0.61662745 -2.7311382 0.7518364 1.9841017 2.4592724 2.3510468 0.39617747 -0.79558516 -1.4115956 1.3105203 -3.7375226 -0.5351287 -2.9616873 -1.3964038 -4.0362887 -2.3357105 2.0235298 -2.8028543 0.484331 0.3141346 0.6799045 1.0369005 0.985868 0.33410543 -1.842303 0.5707832 3.601588 5.0853276 0.58874077 1.4825722 2.246343 1.6580329 -0.94937724 -6.397152 -0.31026423 -4.3746386 2.9665897 3.9225607 -2.0115263 0.35991037 0.4584854 4.6247377 2.0847044 1.4897101 1.148459 5.1499496 -1.5478314 1.7002736 -3.1570868 0.21791786 -0.39011705 1.6884317 3.829394	Chaetoglocin B is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a (2Z)-1-hydroxybut-2-en-2-yl group at position 6, a hydroxymethyl group at position 5 and a methoxy group at position 4. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has a role as a Chaetomium metabolite and an antibacterial agent. It is a member of 2-pyranones and a diol.
73255	3.1162286 5.823761 -0.27299988 -1.7803681 -2.2885294 -5.825543 -7.50746 -1.8905643 -1.3821038 2.077412 7.1442657 -6.4683123 0.15533315 13.662288 2.2055874 1.7663474 9.6423855 1.2188158 -8.38616 9.069461 -3.9527488 -2.1117275 -3.866076 -5.5573363 -3.8197353 -1.315042 -1.0943182 10.929565 -1.8194066 -2.9364262 1.5325915 -2.4335337 1.4568272 7.164929 5.6733985 0.3788471 -0.83219093 6.6708055 -1.608018 -2.1799927 -3.034981 3.69763 3.835762 -4.2871194 2.0641844 -4.746893 3.5445912 -3.1819227 1.6372949 3.2096648 5.8892946 -5.781709 2.47527 2.4951658 -0.82638097 1.2299511 -3.3920393 -1.3945141 -6.4055467 -1.1850448 -0.1910015 -0.9486945 -4.9196143 10.557895 -0.7592677 -3.2612598 -1.4491419 1.6581377 1.7403817 -0.34772283 -2.4320939 1.4024684 -2.152332 -1.269347 2.112766 -3.3096962 -5.643996 12.208054 7.163186 8.734505 -1.4383776 -4.971557 -0.41187316 6.4136086 1.0412016 -5.4051085 0.60130787 -4.3388877 11.587145 -5.2808747 0.6125929 -0.3296767 -1.2961683 1.1477093 -2.0387306 6.7310085 -2.855631 0.032617137 -3.0420885 -2.192825 -0.12053705 -7.8412113 -8.147832 -2.1462214 5.884655 4.100891 0.55330044 -9.981984 -3.6278033 8.30343 -2.4507372 -2.7770734 -2.1234732 -0.6245168 12.305309 -5.967326 2.18701 1.2361188 5.7884097 4.2444243 3.3493793 1.2280202 -6.843077 -0.20515098 10.9073925 -11.997198 9.676097 4.929174 -0.10610816 6.874512 4.928611 -0.44144982 -13.508461 6.556467 11.279551 4.512234 2.4500215 0.30869383 5.559174 8.593264 -4.586946 -1.3135265 -0.010022759 3.0094485 7.376141 -2.78539 -4.3019295 5.5808215 -3.7406702 4.064053 1.9784424 1.8540224 -12.689547 0.5235846 -0.330291 0.037507772 6.519858 2.6536558 5.9253693 -6.534365 -8.5623045 -0.69928813 -6.6751003 -4.075561 -0.1457043 -5.537565 11.469955 6.8575053 -7.51494 -1.8076034 -0.8494241 2.9575953 4.3862686 -1.019359 1.4542528 -1.6585304 2.33031 6.300915 -2.737696 2.2528017 3.865769 1.4255445 -4.751272 -0.3771062 6.465275 -5.7321863 -6.1864777 3.046662 0.6140382 2.3805652 7.506139 0.7235896 1.7965419 -3.6162872 -3.0430725 1.6881435 5.86285 -2.8814 0.4661228 2.1542463 5.171009 -2.3719993 3.4176896 3.426273 4.4761553 3.7984316 2.2331471 -0.48638725 3.1517081 6.0612063 -0.3373842 2.0721743 -0.39713156 -2.2606895 6.1667705 2.1779592 0.48884165 -1.4333802 -2.520809 -0.12906003 5.257432 -8.567092 -3.9947584 -2.7724378 -8.162286 -4.101377 1.3941138 -3.0801299 0.82096946 -1.0775676 3.7096567 3.0635998 2.522385 -2.3850987 0.10886645 2.6962821 0.9075358 1.5456876 -1.9324633 -2.5254428 1.3135334 -6.1957846 -4.440339 0.45793593 -3.9927566 -4.242721 2.6764622 2.8283846 -3.1436813 -0.4953584 4.049741 3.3532205 3.6453373 -0.7861258 -1.209527 2.7111561 2.5350459 -7.054023 0.34589493 -4.4617734 -3.469678 -2.2283475 -7.490663 1.115571 -8.752282 -1.7734572 -3.1620998 -1.2951999 3.6567273 2.1873624 1.1450548 -3.994212 -0.46276402 8.349187 9.513008 -4.342193 1.6116786 0.8382731 -2.4660344 -5.017665 -11.372449 -6.4006314 -8.269281 5.2407703 3.1196136 -5.9204745 0.39992082 -1.4494259 6.2564683 -1.4125128 1.7287917 -1.5907056 14.176281 -3.6830013 1.1282018 -7.1012707 0.2531769 -3.3558273 1.4791735 7.838239	(-)-voacangine is a monoterpenoid indole alkaloid with formula C22H28N2O3, isolated from several plant species. It has a role as an angiogenesis inhibitor, an antineoplastic agent and a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester, an organic heteropentacyclic compound and an alkaloid ester. It is a conjugate base of a (-)-voacangine(1+).
188824	0.30468222 1.2168974 0.8716869 -3.2029724 1.586817 -4.747927 -1.0559428 0.76445186 -2.9920704 1.6353012 4.2996726 -4.304732 0.6088107 2.2636473 -0.4134944 -2.477035 -1.2914429 -0.09056021 -7.2548394 2.016641 -2.5179884 -4.884248 0.036123484 -2.5934896 -2.278144 2.1128578 -0.0050767325 5.777337 -1.1186211 -6.1993656 -0.7792398 -4.9174933 -2.3067067 2.1554224 3.2163053 3.7725291 -1.4911513 7.2271457 1.3624449 5.243947 -3.1749356 -1.0778886 -1.6083248 -1.3104513 -5.8462906 1.1084577 1.7442775 -0.6806038 -0.007892236 1.5874171 4.783347 -0.06219557 3.7330961 0.085486874 4.255741 -1.8907584 2.307859 -0.6116364 -1.9455042 -2.386508 0.8892588 -4.3141766 2.4324086 3.9445963 -1.0185235 2.6033516 2.008993 -0.18490326 2.607779 -2.502575 -0.17871946 2.5365713 -4.319586 1.8964738 -0.91053987 0.82808095 -4.657984 1.2729648 0.74446803 3.9088113 -2.1299675 -0.95988965 -1.8969306 2.8428113 2.0633159 -1.5989939 1.6514363 2.414464 3.779004 0.058963966 -2.0516489 1.469144 1.7539234 0.680372 -1.9824582 2.5864754 2.8181832 0.59292644 1.0970824 0.15087476 1.9976496 -0.6916044 -0.76304394 -1.4959928 -6.3287573 -0.1312225 -1.2174681 -3.905316 1.2763385 5.613088 -4.111435 -1.3754964 -6.1446424 -0.6528059 2.4991956 4.4047947 0.87687963 2.898542 1.3847941 1.6286752 4.999853 -1.6350427 -1.5807333 -0.4961289 0.67656183 -9.514926 6.6766934 8.252929 0.13220382 3.7373405 4.7047644 -2.1605325 -4.10983 2.5536022 2.3976786 1.8230989 0.87783456 0.34969318 8.282033 1.2855122 -3.2547638 0.8471433 -0.789768 1.6790413 6.4365716 -6.123661 0.83715194 3.6627712 -2.280431 0.5981415 0.9833912 -0.0853975 -7.8433833 0.46899378 -1.2091129 2.0002346 2.1540422 3.6146533 7.173376 -1.3084383 -4.770377 3.7824976 -1.96385 -4.8176217 2.0902152 -3.2869902 2.9880905 5.1973853 -2.3007174 3.7519238 3.778248 6.02563 1.1855216 4.4159036 0.23810485 0.2996855 8.699322 3.280107 -3.6530306 -5.6290035 3.0659564 0.71815276 -3.499929 -2.659155 2.9218426 0.65913004 -6.527263 3.32518 0.6951775 3.215803 6.3027887 7.6164627 0.94921505 -1.8062948 -0.44853124 -0.7941927 2.196889 3.7507777 1.1799779 0.14737704 -3.5928814 -0.91578144 0.91153276 1.0698968 2.0456452 0.4025759 2.1990254 0.054092452 2.8667216 2.9223533 -2.0863836 -0.5131664 0.17428143 -1.4863105 -0.27051258 1.2454908 -2.507837 -0.22770031 3.916149 -0.17477044 -0.58583283 3.792267 -3.0333567 1.6747749 -6.319423 -0.8505222 -2.1165552 1.7472371 -1.45021 0.8810215 5.0419602 3.132006 -2.8062215 -4.526803 4.1173058 1.5531311 5.137194 -1.2569709 -3.7988412 -0.5931123 0.17564353 2.0268438 1.2458873 -1.0871705 1.8312858 -1.3447866 -0.65748507 1.6447792 -2.0231826 0.4020472 2.4322453 3.7595892 -0.71450734 -0.10376038 0.09756013 -0.097818986 3.4947147 -0.47906706 -0.5567956 -2.288817 3.1068063 -3.4495752 0.27108225 -2.80342 4.0055723 2.2655892 0.64217997 -1.9426061 3.7189944 -1.1031055 -2.540832 -0.36374694 4.239316 4.6471367 3.4709418 1.7510562 -0.14616154 -1.7383034 0.01562795 -3.76786 -2.3610902 -0.18434644 -1.1120888 0.98833907 2.5498495 1.7961439 3.607216 -2.6408896 0.72928244 -1.4670947 6.9689693 2.5745356 3.570623 -3.5637405 1.335047 -6.912133 -2.0270517 3.2304735 2.9275177 3.422942	O-propanoyl-L-carnitine is an optically active O-acylcarnitine compound having propanoyl as the acyl substituent and (R)-configuration at the 3-position. It has a role as a peripheral nervous system drug. It is an O-propanoylcarnitine and a saturated fatty acyl-L-carnitine.
12900986	-1.0174198 9.262898 -0.9623713 -6.405902 -7.4250636 -22.461449 -7.6584272 3.7547112 8.920483 4.648219 12.557292 -8.72106 -1.0571705 12.938854 8.674083 -5.9785943 8.081997 -5.876424 -27.292496 8.772168 -2.8959434 -15.604864 -7.106885 -10.215995 -7.1584005 -8.172595 1.3285254 19.699884 -2.6902988 -10.198532 2.014843 -4.805918 2.8516192 8.29234 11.094298 4.8257155 -2.0125809 12.757456 7.884674 -1.8857473 -3.1213498 17.06525 -1.5601394 -14.093916 0.37115473 -7.0237503 6.695519 -0.12753889 4.4323897 17.057302 17.005796 -5.18761 8.024328 10.354631 10.952112 -1.2805314 -6.734388 -4.4502244 -8.325823 -3.071761 -0.861562 -3.713064 -3.0791662 10.046724 -10.471833 7.4577885 8.858868 -3.3130925 5.168604 3.907031 4.6739626 5.4077396 -13.441528 6.3707128 -5.25325 -5.8855176 -25.851171 17.054 10.16633 12.949723 -10.361357 -9.254784 -2.5153465 5.7313685 6.1049123 -6.100471 1.9890995 -0.6922873 19.352114 -7.272031 -6.8881493 -6.2711005 -0.76213765 6.9569283 -1.7646307 -3.9504275 15.317936 -1.6289874 -1.4074419 -5.978619 5.6711516 -11.197496 -14.913191 -4.595967 1.2826825 5.121365 -2.6688113 -16.292286 3.3741972 8.879114 -6.4718833 -1.7239866 -9.1776085 -1.4341737 16.231548 -6.8206453 1.0787066 8.626751 9.622394 13.4798155 5.550981 0.9347285 -2.7529852 -6.7107415 11.081232 -25.197618 20.69386 15.506582 -6.9850435 11.879878 8.9834585 3.7322628 -22.12082 16.291208 23.665731 10.666268 -1.1863934 -2.0440197 18.186798 20.336262 -8.622271 -5.7825108 -8.723032 9.367704 25.466162 -24.23905 -2.788394 9.82442 -12.604342 0.21425456 9.079177 -0.19824906 -24.329538 4.366419 1.1392075 4.8551345 14.879661 8.429001 18.348835 -13.111827 -21.73397 3.2446828 -6.898738 -11.09917 10.08917 -6.9793396 27.371702 18.341492 -20.251396 0.5031409 10.542037 16.965258 10.177854 5.885118 -2.335453 -4.7836823 16.174807 16.695276 -9.613855 -4.6913943 2.6770487 0.6125134 -19.682343 -1.0485725 1.1466082 -2.117757 -13.948054 6.0973167 -0.46899086 0.21889266 12.440415 6.0303 7.2675805 2.7859354 0.15243807 -3.1810675 12.392493 1.711695 -1.5356511 2.9441032 -5.7810454 -10.661832 3.6849775 14.64602 1.0635568 0.46131718 1.8672764 2.8091831 7.6509237 10.267092 -4.078188 -0.20249575 -2.4817512 -5.8639994 4.826822 11.32176 -4.425532 2.110722 5.67771 0.88593733 0.14824137 -2.0272098 -14.767094 3.200874 -10.926912 -1.232954 5.3411665 4.1338434 4.6255994 1.8996698 7.8703156 16.594358 1.0315642 -7.6926136 -3.099136 5.8712616 5.834218 -2.3514137 -12.484755 -6.138564 1.3225805 1.4373429 -2.5159326 -1.7068291 2.181487 -5.3353863 7.9386477 -0.01886645 -8.437112 -1.1505514 2.4592972 8.059162 1.2713413 -0.2906056 -5.5662537 3.033571 0.72942317 -10.9323845 2.514043 -5.100457 -1.9056338 -10.183363 -3.867286 -0.6557976 -11.270621 2.1524425 -5.6574664 5.3548317 6.287783 0.7737769 4.1979613 -7.612748 3.8950593 19.798004 18.146015 -1.9139649 -0.15367728 -1.4128503 5.51367 1.5301534 -18.07948 -8.273605 -7.757179 8.416737 8.063217 -9.65528 7.3746686 -5.216012 13.985731 4.0753894 12.648568 0.38991788 20.517387 -6.6724157 5.442858 -20.190947 -2.3964825 -3.2565463 5.479745 9.626963	Astragalin heptaacetate is a kaempferol O-glucoside that is the hepta acetate ester derivative of astragalin. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a kaempferol O-glucoside and a monosaccharide derivative. It derives from a kaempferol 3-O-beta-D-glucoside.
1101	-0.8064401 5.636815 2.284711 -3.368378 -3.2085402 -7.1283574 -2.382439 0.95381206 -1.0488914 1.618818 3.7206547 -5.080697 -1.8306848 0.7565737 -0.6739031 0.24415013 -0.15460786 -0.97013545 -8.176932 3.0835576 -4.3171268 -5.1002603 -2.123989 -4.140528 -2.510669 1.991217 1.9849044 3.3622792 -1.6647769 -4.5697894 0.5595308 -3.5514464 -1.2111832 2.886089 4.0092406 4.161672 -2.0749176 3.8639505 -2.3889976 3.2871256 -3.0301535 -0.8611328 -0.7753349 -1.5161711 -2.1985395 1.6261036 -0.034681603 2.9878001 -1.9691298 4.7741218 3.6200247 1.0875652 1.4404196 1.1688194 2.6888075 0.28816253 1.8502054 2.575267 -1.0753517 -1.9066203 -0.46325505 -4.2436295 3.344853 3.9544587 -1.4699993 0.089119524 3.1579335 0.6977797 -1.5320851 1.1004388 1.0707365 4.264833 -2.080744 0.63953614 -2.4841945 -0.852082 -2.5632994 1.6409737 0.31369278 2.1299307 -3.2059975 -3.109294 -0.09151475 1.6784202 2.2978852 -3.4930038 3.4343095 2.9626462 5.5844274 0.28329176 0.035523467 -2.6638377 -0.06732734 1.5413381 1.6661553 3.591219 0.45701364 1.1481133 -2.4311013 0.5348343 3.3400352 0.412633 -3.8143528 -3.9645011 0.33017376 -2.8047936 -3.6666968 4.621387 -0.028510727 1.1937735 -1.1904657 -3.2710102 -2.1623654 -0.9047393 3.3102 -1.926308 -2.6852026 2.4522636 1.9135302 3.1347268 1.5760448 2.264669 -5.2668147 -0.13389394 0.45903242 -2.0781932 3.6883273 6.0144873 -1.964192 1.298059 2.5202887 2.5331686 -4.1050477 2.8558528 5.400858 -0.7457315 -0.6874763 -0.054241583 8.222468 0.2752052 -3.1289585 -0.42731458 0.31545502 3.4262767 6.114116 -6.7711897 -1.3166313 2.9667354 -1.1292123 1.2603347 1.0762691 0.6703645 -5.583416 1.0487746 1.7091404 1.7187096 4.8115864 3.7419586 4.6813726 -1.2382853 -3.9976373 0.30460095 -1.3729854 -3.095204 0.9193649 -0.07244452 6.850339 -0.42764175 -1.6599256 2.5662806 -0.1749041 4.283997 2.2169755 -2.0054076 -2.8816164 0.7130548 7.0070815 6.5175104 -2.9514627 -5.2260923 -1.7065747 -1.3716102 -4.994051 2.3045156 1.7786654 -0.28095198 0.6843273 0.216175 2.7933247 2.0154438 2.2907822 4.3669252 0.92865884 -1.0203995 0.8191245 2.2364712 2.8674495 1.6287358 -0.5243283 -0.961115 -0.4252699 1.478483 2.751523 2.156804 3.2780406 -0.7845648 -0.84695244 0.64537764 2.0249593 1.5264437 3.739497 -0.8184042 -0.48228556 0.4413801 -0.46295035 1.990319 -2.7453709 0.6111983 4.107093 -1.8614504 -1.0473 1.405864 0.017693667 3.4008367 -4.8641047 -0.437562 -1.9963802 2.9562483 -3.0696738 2.9300547 0.933109 1.705104 -1.7678404 0.30843002 2.2114701 -3.033566 1.4827497 -0.17562498 -3.7309775 -2.4272776 -0.44095218 -0.4648734 0.8219323 -0.94444275 5.2181597 0.4099508 -2.6804774 -0.55108774 -1.3541625 1.952582 4.0753393 1.6938154 -0.47227445 2.79758 0.788634 -2.0106785 1.4591446 -2.2500212 -0.87429655 2.2688842 0.7938269 -3.814684 0.4065335 -0.79986775 0.6616921 0.9260768 2.5776808 0.14175856 3.504203 -4.2609982 1.3258462 -0.05890426 -3.3482585 -0.25694734 6.2966127 5.8913527 -1.2504253 -3.635921 0.3689731 0.6771347 -1.0058361 1.1883049 0.3217927 0.7603289 5.852698 -1.4322805 -2.1963825 1.1992148 4.538366 2.112393 3.0551856 -0.9672861 5.7594695 -4.81825 -0.89185315 -5.75875 -1.8762056 0.50483114 3.7380545 2.7061079	Sorbose is a ketohexose often involved in the commercial production of vitamin C. It has been found to occur naturally in grapes. It has a role as a plant metabolite.
21123017	1.3282208 3.354584 -2.1654074 -0.44723082 -2.3039646 -1.6363766 -1.4969916 1.2030392 0.10228354 1.1023993 0.7914833 -1.8059444 0.5336876 3.4791725 -0.8118258 -1.0459355 1.7589461 0.7324634 -1.8406469 2.3325334 -2.89644 -2.288092 -2.8649647 -1.8334761 -0.98851573 0.18660419 -0.26730114 2.4795296 -0.6755115 -1.9086463 -0.99797684 -1.9943041 1.5851398 2.4679768 2.719578 1.3537616 0.26603892 0.62648517 -0.2698701 1.9756956 -1.6600425 0.7716279 1.8170036 -0.78511715 -0.80562425 -0.721332 1.6008093 -1.2297611 -2.3311841 -0.32689527 3.573884 -1.135266 1.0055665 2.299232 0.56171554 0.3612138 -0.008192971 -1.6145052 -1.3840301 0.6671699 0.21638678 -0.38525873 -1.5786846 0.33984175 -0.95568055 1.6897706 0.8827836 2.5315795 -0.60324097 0.03455633 1.076884 2.1093376 -0.91717076 -3.0812893 0.24426484 -2.0658526 -1.7185346 1.3344996 2.3387566 2.6695504 -1.036102 -3.43622 0.14264707 2.0725877 0.7888565 -1.5008075 0.045204908 0.31982088 3.6897707 -2.081925 -0.519835 -0.08296879 -1.3723458 1.2828159 -2.447368 1.8864616 0.10191419 -1.0640231 -2.4869335 -0.6713864 0.40055034 -3.4657545 -3.2327576 -1.2314686 1.9776127 -1.1982477 -0.52027905 -2.3499103 -1.3110604 2.0937948 -0.95667666 -1.1200739 -0.7551434 0.023304 3.1715875 -0.50046176 1.5573003 -1.4857793 2.2811933 2.1242833 1.1288782 -1.3169222 -3.1053386 -1.5540063 2.4687788 -2.3372743 4.4033804 1.8019997 0.71101815 2.822446 3.1064577 0.7464739 -4.179223 1.2076228 4.5819674 1.5996244 2.6823874 1.0176396 3.2279177 3.3337622 -0.14443833 -1.0815306 -0.48422393 3.4083745 1.3058751 -0.49742678 -0.96367395 2.2071 -0.30335104 -0.24414839 -0.37587136 -0.60746366 -4.7874355 -1.1483268 0.37984237 -1.8590378 3.3698199 0.006370485 0.38283968 -1.9149096 -1.9011056 1.2538588 -3.4816055 -1.0793595 -0.040010214 -3.890269 2.5825765 0.7431218 -1.7041488 -0.43487057 -1.5508345 -0.33141798 1.9008194 -0.123355135 0.09433174 -1.1869789 -0.7140234 2.3462365 1.6458769 1.2918805 2.2067587 0.39655364 -1.9627209 -0.93134207 1.3824933 -2.7369444 -2.185552 1.9378847 0.10434044 0.5802704 3.9907749 1.9929782 1.8908411 -0.85263 -3.2023973 0.42245644 2.4558434 -0.47141665 -0.8341715 -0.84050524 -0.873874 -2.9713922 1.7069484 3.3883843 0.4957321 1.6577421 2.1118555 -1.3702503 1.719247 2.4029598 0.45309764 1.224178 1.040336 0.46966603 3.3650575 0.022495706 -1.2412553 -1.4818257 -0.37173867 0.39104915 1.8355856 -2.3829558 -2.2499394 0.006528437 -2.693258 -1.594669 1.5805165 -1.6277702 -1.3197721 -2.112497 -0.20347741 0.8218398 1.1697819 -1.1155852 0.72349983 0.21209529 1.2760279 -0.76713514 1.7758033 -0.9924798 0.117690474 -3.6387491 -2.924647 0.3474861 -0.9235883 -2.3502285 2.613179 2.121177 0.14495616 -0.8812851 3.0643096 1.7062647 0.14999357 0.75375074 -1.3040248 1.6874472 2.9008396 -2.3331554 1.4099799 -1.8347907 -1.5968201 -1.0912979 -2.79109 0.27145192 -4.2881165 -1.3953044 -0.52538633 0.4706334 1.5370266 0.42624366 0.54300606 0.8716783 1.1240891 4.5441103 1.25602 -2.0082011 2.0556316 -0.05841698 -2.260106 -2.3963346 -3.4917135 -1.9550402 -1.4624205 0.7112763 1.5090895 -3.1774285 -1.3862144 0.06567077 1.3107558 0.10140209 1.2270639 -0.60540026 2.6815023 -0.5865724 0.04497583 -3.0127091 0.9870612 -1.2253071 0.042148232 2.1823502	1,4,5,6-tetrahydro-6-oxonicotinate is the conjugate base of 1,4,5,6-tetrahydro-6-oxonicotinic acid; major species at pH 7.3. It is a conjugate base of a 1,4,5,6-tetrahydro-6-oxonicotinic acid.
135873310	0.11741088 8.886944 -5.767333 3.991829 -1.8750646 -6.8887253 -3.9344068 2.766257 4.5588617 1.7899724 3.5343566 -6.3516 -1.5646979 9.2344675 1.2034467 -3.5212164 0.80993444 0.85270274 -12.356646 4.5521536 -6.1227016 -5.3604054 -9.713217 -2.7756724 -7.6376166 3.0456686 -2.2880797 2.5234497 1.9343836 -4.684675 0.91975033 -2.559238 7.201281 10.051574 9.823412 1.2678429 -0.18615516 0.87184465 0.4013927 -5.957349 -1.5789478 0.24429585 -1.9440871 -2.427971 -3.863499 -1.0177671 4.484963 0.7912344 -2.1947138 2.036722 6.0797253 -5.0324187 4.096984 6.6258802 3.679009 -1.4942766 -1.9169438 -2.8381655 -5.8665285 -0.44299 1.239122 -0.09262863 -0.30887052 4.5499587 -3.8919861 -0.7592646 4.135138 8.764501 -1.0611403 -3.877212 1.802379 0.91265774 -5.86822 -4.754645 0.2305202 -1.5038756 -7.0230675 6.998179 6.7555604 4.5862017 -1.4206624 -8.2085905 2.2598672 5.7723904 -2.9573214 -0.78374547 4.757472 0.4189408 3.406974 -4.210685 -1.3171729 -2.6224427 1.0724194 -1.6578417 -6.918637 3.046769 4.6470337 -4.440416 -1.0725577 -0.9627955 3.1713426 -3.0511909 -10.12799 -1.3166754 10.170181 0.5496002 6.297659 1.4832901 -0.16706249 3.0525467 -3.1279616 -0.80217826 -1.0732228 -3.034582 12.281229 -2.7657 0.15406896 -3.4253902 9.305184 7.9853034 5.927787 -1.136093 -12.348078 -3.3385525 7.694764 -7.7159495 11.042678 2.4319081 -1.787826 7.2485414 1.8119545 -0.6794935 -9.299305 4.3072743 15.695732 1.8733842 7.8314743 -1.8945632 7.587546 9.4026785 4.255917 -4.6022363 3.788674 8.935507 7.4414268 3.0155158 -3.4556718 10.383169 -7.726947 -2.446714 4.4893055 1.8464776 -14.55647 -1.6014111 -0.68481433 -1.701649 12.012259 2.8239372 0.49036843 -6.846846 -2.8847876 -0.011492737 -9.262821 -0.063810706 5.7401805 -7.800911 12.408294 6.1422677 -5.231264 -4.1333737 -2.1685145 -1.3314314 6.1954823 -6.846392 1.1322936 -1.7825924 4.8451653 2.4250011 4.5287004 6.546 -4.0684414 -1.500877 -3.1172023 -4.586812 3.896792 -4.7721696 -0.47253993 0.42426196 6.8190937 -4.226629 8.353506 2.8960009 -2.5846918 1.3822016 -6.127519 2.9373522 2.613344 -3.5754812 0.26938 -1.8311592 1.6779678 -5.2743745 4.5070624 9.306998 4.5727577 1.6975645 2.3099546 -6.3113527 3.6180613 1.4632922 2.0698175 5.7174425 2.2845547 1.3840065 6.3858204 3.370734 4.0779357 4.6039767 -2.346938 -0.9717509 3.235359 -16.2749 -3.563054 -0.55233324 -6.8008556 -6.259677 0.6361911 -9.35026 1.4408448 -3.8280666 -1.8409646 4.218922 2.5476408 3.3679736 0.86465114 -1.4388648 3.101347 1.4816679 2.5485134 -0.81956893 4.463085 -11.724902 -7.940241 0.7111132 0.8498899 -3.7806947 6.3466487 -1.5426335 -1.8523583 -1.5394998 9.08346 1.9864352 2.98793 8.222849 0.24294856 5.6731834 3.7095845 -9.677541 -3.0091543 -4.6811438 -2.4507117 -4.0370474 -6.428027 3.1167867 -5.679792 -1.7894969 1.0514467 1.8493527 6.059651 3.2182348 0.7355873 2.2804792 2.3943262 2.9389749 9.5291605 -0.57791334 8.182369 2.1214213 -1.0338186 -1.0006534 -2.4263058 -5.937804 -2.6893513 5.3885307 6.9772563 -7.845757 -7.52354 -0.9304764 5.0013824 -0.9661118 1.2870219 -3.6879854 9.634277 -3.9875026 3.0520394 -5.953767 1.3635513 -1.7106105 0.74434733 0.7622958	Precursor Z(2-) is the dianion resulting from deprotonation of the phosphate group as well as removal of the acidic proton from the carbon adjacent to the 2-oxo group of precursor Z. It is a conjugate base of a precursor Z(1-).
5280518	2.172832 2.5492473 0.045584857 -2.6488292 -1.9728999 -4.8973775 -2.430089 1.3728983 -2.9519198 2.3673851 5.3825183 -2.7342715 2.9150662 0.20296755 1.2404703 -1.7335967 3.281194 0.61656535 -5.8899446 3.1257699 -0.86618173 -3.393012 -0.2870367 -4.8964825 -2.934442 0.24087337 3.54579 5.678024 -2.3850937 -3.6468122 -1.4388766 -0.559001 -0.25161284 2.9862378 4.9681845 3.5993016 1.4475267 1.5682757 1.8338907 2.252218 -0.22863184 0.77322453 -0.26413304 -0.47650743 -1.713104 2.3109264 -0.4122578 -0.5327779 -1.4044724 -0.2960872 2.5257056 1.8338058 -0.7313318 1.7844731 -0.16027768 0.13800552 -1.887951 2.1551285 1.399087 -1.7611232 1.037047 -0.6484462 0.04887137 2.5302637 -1.9579465 1.1495066 1.8032597 1.5291888 2.9143112 -3.0545874 4.0948834 1.130667 -3.6109483 -0.738964 -1.7902348 -1.1872019 -4.8539286 2.713181 2.1518059 3.8493247 -2.0155015 -1.411525 -0.7930731 4.075918 0.85279906 -1.8746514 -5.3081675 -0.47116852 2.1875334 -0.37472707 0.708197 0.023600444 2.0810194 1.9844785 -1.086833 -0.013887674 -0.4132372 -2.1527162 -2.7723215 0.26227006 1.8396788 -1.2804894 -2.5424604 -1.5883757 -0.70837843 1.7686961 -1.7012016 -0.09769103 0.8606471 0.8574158 -0.26919398 -0.892121 -4.046039 -3.350318 1.1607047 -1.319959 -2.3407273 4.867819 1.5446259 3.9152603 3.1870651 -1.4846718 2.7452805 -1.0539294 2.1546595 -3.9018953 3.7479782 3.4165132 -2.68876 1.4363121 0.6331897 -1.2172945 -4.064489 2.133497 3.0864143 -0.66037303 0.37195244 -1.139667 5.874967 2.7402356 0.7293295 0.4589483 0.5606449 1.5616877 3.314903 -6.641829 -3.2959316 2.8314567 -0.77273023 -0.90997314 -1.3419042 -0.9577603 -2.124155 1.1411653 2.4480345 -0.7630062 0.36197722 2.0810392 4.5031514 -1.555597 -4.453872 2.359953 1.615764 -1.3221508 2.0066566 -1.233654 3.4921386 4.9549885 -1.7421763 -0.110276066 -0.51424783 4.466778 0.35289675 1.9478167 -1.5212334 1.3450601 4.6637425 1.5325446 -1.4617884 -0.8559737 2.4443629 -2.4243112 -5.07502 -0.49245214 1.5817086 1.1121005 -3.6681867 -0.36136496 -1.0435811 0.5293213 3.3638237 3.0949733 2.6168516 -0.9892829 1.5954372 2.7997594 5.4726696 -0.725295 2.2722826 0.5334891 -0.30036706 1.2636845 0.31128085 1.1208143 -1.1018622 -1.6375299 2.3715196 -2.477769 2.4988468 -1.1923964 -0.27195105 1.9417148 2.6380038 -1.7591377 4.0636787 -1.5388957 -0.36054093 -3.3091583 2.0626833 -0.36696404 -0.15065865 4.300618 -4.0070753 2.1030421 -2.6631978 2.5784063 -2.6158671 2.1262345 0.07877463 1.9206574 1.2091672 2.350483 -0.48856646 -0.70071024 -0.5756491 -1.9794126 0.12609056 -2.267675 -3.8347073 -3.2311819 -1.7831538 -0.31603265 -1.0742282 -0.7360225 -0.17710906 0.9002197 -1.5013506 0.48408395 -2.0249608 1.0988339 2.934376 1.4706258 -0.68780553 0.6595718 -0.40896875 -1.9392229 3.798941 -0.7555789 -1.1707428 -2.4008627 0.7179016 -3.1294346 -1.3879863 -1.5380386 -1.64375 1.8534237 5.5127788 -0.3348705 1.3896629 -1.5889761 -1.2461754 -0.61880493 1.7211701 2.584674 -0.8368147 2.9349911 -1.0581186 1.0142006 -0.49433872 -0.80517477 -4.3456354 3.878055 -0.136388 0.50846386 -0.099769816 0.99655426 1.037396 -0.3087306 1.5910732 2.2499404 2.5495958 -0.94529796 -0.051136985 -0.65631413 -1.0167086 -0.9072775 -0.3373616 0.47523463 3.3210032 2.2210364	Cis,cis-muconic acid is the cis,cis-isomer of muconic acid. It is produced during the degradation of chlorobenzene by bacteria like Bacillus. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a (2Z,4Z)-5-carboxypenta-2,4-dienoate.
135903095	2.951037 5.2376957 -1.7864852 -6.076442 0.048380136 -14.890165 -12.561155 14.0510235 -7.4606566 13.819674 24.354153 -19.979635 0.40620118 15.708985 12.422197 -17.089571 5.935282 3.401611 -23.67006 6.2808113 -17.084558 -9.536726 -3.0278668 -15.966814 -2.537718 0.7261569 2.570039 17.623308 -18.109581 -13.170542 -7.2337847 -5.025801 0.1432198 15.53855 4.7350316 13.49955 0.6386117 13.562815 -3.5452397 2.4063249 -4.063145 -6.524228 7.443629 -4.787252 -9.55245 4.4180517 17.630417 -8.366189 -6.541732 8.570286 14.163624 4.016389 14.34627 13.721581 -4.2164464 5.2057514 -9.293962 -4.128106 -6.411216 -6.6904216 8.216839 -6.934283 -3.4619236 4.2993627 -4.183816 0.936381 5.705776 2.1873732 1.3996418 0.6481323 9.192315 -7.8754897 -6.801865 2.475115 -5.2512712 -8.609993 -11.076173 18.091238 21.00453 16.355556 5.071283 -7.775759 -3.2882862 10.909748 0.26230273 -2.7865553 -6.596994 4.730136 19.811924 -4.3032804 1.3154887 -3.703634 -2.7674506 0.45245522 0.072179385 7.0750904 12.310207 -2.2980874 -7.0376167 11.014834 -8.74884 -3.249982 -13.007362 4.521261 -4.1048856 5.927559 -3.193541 -7.0610075 9.316648 9.771495 -23.58011 2.1714456 -9.18518 -12.428044 6.0727544 2.361236 -0.7777392 1.051867 -0.692723 27.716887 17.44444 -2.8067935 -8.574371 -9.143207 13.26432 -18.214891 17.787836 8.981901 1.7675986 13.591707 12.9807825 -10.5737915 -9.644627 3.6776779 11.263958 1.7522048 8.210427 -5.5468464 14.155292 12.760644 -15.226649 -0.9117892 4.382415 5.9037786 25.719654 -14.992629 -14.090015 14.386315 -8.832607 -2.0335512 13.247398 -15.809154 -14.771066 -1.2557063 -2.9125934 -1.6284592 4.282326 5.268693 11.513882 -3.8838751 -4.0245914 4.2557697 -14.814207 -2.8463264 13.277818 -4.329036 15.912617 11.505189 -11.124837 -1.9567667 11.834387 10.595822 7.0358725 -1.6703355 2.1809578 0.2558943 20.86942 12.231688 -11.784113 -2.6574855 10.223503 7.6786714 -14.6062565 -4.1583266 6.1257505 6.723778 -13.163413 10.56081 1.7207963 4.2373147 16.436998 13.741017 2.779545 1.6697668 -5.528602 -3.6455739 9.646124 0.45631304 1.5037621 -0.38231033 -3.6319942 -20.308731 9.291867 12.047589 -2.0285819 3.5061016 0.38775936 -6.8091655 11.730441 8.326786 -9.01129 13.534173 3.385576 0.38632464 12.491758 -3.2648292 -2.1930366 -2.027462 -3.035294 -3.4032967 0.22702926 -8.598455 -18.01117 -0.9310633 -14.496651 -6.760116 8.948336 -2.2934475 8.413698 -0.99597496 4.527556 21.199375 3.685659 -3.4742868 -0.18297955 -1.561966 5.9765863 1.3445706 -3.8538213 -8.439243 2.9213092 -11.737032 -8.8063545 -0.8758334 -2.1938803 4.157136 18.045706 -1.1184305 -12.921714 6.029403 6.9684644 16.806425 12.800656 -0.20925382 -12.940035 -6.318899 8.407053 -7.043727 -3.4095478 -17.181684 8.712552 -10.326502 -5.0642443 5.8845787 -7.6366763 -2.6548088 3.3542466 3.6313255 8.949813 9.066063 3.8635345 -8.178816 4.9074507 25.475306 19.768986 -0.54660624 3.3410182 8.559624 7.4659653 -7.5908074 -20.586496 -7.651567 -12.395303 9.904729 23.259556 -6.6180153 6.877126 -2.2246792 20.798649 10.055423 20.580206 1.6119537 19.487505 -6.6333785 5.0272117 -11.459487 0.21206954 6.871994 14.001148 7.3203254	DY-632 is an organic disodium salt having 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-632(2-).
1388676	7.785269 7.7785764 -2.9047437 -3.0844734 -3.0531335 -0.45092896 -8.270757 1.1283797 -5.2896724 3.5854583 6.5237045 -6.263869 -1.7084155 10.084761 0.15024753 2.5756907 10.224162 1.9139864 -1.7445443 5.7073874 -5.425294 1.7078593 -7.1027994 -4.433895 -2.3372903 1.7479753 0.605589 11.49272 -1.0596967 -0.10159077 1.9955133 2.2515242 2.318547 5.2726636 5.4339614 -2.9195728 1.6181418 0.7362055 -1.7345791 -1.8188841 -6.598196 1.7590199 7.857632 -0.7433831 2.1880195 -0.8092855 6.318832 -5.604997 -2.773059 1.0139973 4.5319266 -2.118899 0.22043186 0.6260304 -2.082552 4.4413857 -2.0340161 1.2442274 -5.519403 0.049420148 3.0742023 -2.3641596 -4.297031 5.9840417 0.2950275 -0.026106272 -1.7966344 2.5429063 1.5388174 -0.8290771 -1.7047445 2.5046065 0.2721204 -3.3592494 2.1863427 -4.231867 -1.2068855 11.457445 7.798627 5.204094 -2.2855651 -5.165334 -0.7294268 5.4048324 2.9870985 -5.9935713 1.3642777 -4.6427703 13.1226845 -6.6544156 0.9716627 -5.514981 -3.8949623 1.7300711 -3.3360522 7.1881633 -4.147426 -2.048265 -4.7172294 0.5318848 1.4902742 -10.986618 -9.243851 -1.0891606 6.763965 1.995807 -4.4699817 -5.3549924 -3.875076 5.522457 -2.2092607 0.07685132 3.078616 0.583208 9.789649 -8.743075 0.9845154 -1.0634457 5.5235496 6.8544464 -0.19446813 0.563623 -4.876492 -0.7258076 7.989034 -7.395662 7.656147 3.3805037 -0.24235398 5.104368 3.0503137 2.5804095 -12.365901 4.8073473 10.306372 3.2176526 3.8582497 -0.4840016 2.1881046 6.622217 -2.2039387 -1.4491793 1.8658412 5.826777 1.455138 -1.6080396 -4.533913 7.4840937 -3.3803682 3.8145251 0.25175124 0.6740254 -6.828353 -0.21432531 -0.9507724 -2.85651 4.36104 1.3725263 1.3774945 -5.6243677 -4.313586 -1.4904416 -8.79837 -3.851264 -4.162851 -6.9792376 8.631342 2.845255 -0.7839657 -4.1709695 -6.7078037 -2.8551283 5.931598 -2.7136335 -0.76100934 -0.7556945 -4.45747 3.4515681 -3.2487793 4.7270436 4.5109367 1.2617997 -4.6846476 0.2228773 4.909502 -3.283338 1.0565425 0.08699814 -2.2962599 2.4243374 7.12686 1.0616207 4.806349 -2.9472911 -6.0277977 0.988693 2.4662092 -2.984979 -0.45982972 2.2873518 7.8631344 -3.1797621 2.701046 3.815318 3.6836467 5.692277 0.95831 0.22141054 0.42944503 7.703477 0.6152748 1.688874 -0.675823 0.6660125 6.780063 1.4056853 1.2586079 -5.6140733 -4.457078 1.5501697 8.171087 -8.36584 -4.0609837 -6.0638413 -1.6814535 -3.6439064 2.522565 -5.5073647 -1.2508985 -0.24287477 -3.0213647 -0.51168686 5.162829 -0.34820402 0.008755088 3.7160766 -1.9766209 2.7279687 2.6590104 -2.6850765 -1.5950342 -9.109114 -7.4822283 2.0483744 -6.5355573 -1.5357118 4.004999 5.2333755 -3.6476762 0.04942669 4.846254 4.9160614 6.3766284 1.0265526 -4.007007 4.7316527 5.425897 -6.899136 1.2279997 -6.6395583 -6.1334414 0.57268614 -5.542043 2.8785775 -10.800611 -2.258609 -3.044242 -1.990061 5.095196 6.5678787 0.912572 -1.3939277 -1.0868667 7.7548137 9.7313175 -7.3006597 -1.4400631 -1.1587144 -5.7358303 -5.2029696 -10.218926 -7.8623405 -6.578692 2.5935357 0.7760269 -8.36692 -2.3064978 -3.655075 5.504102 0.46709734 0.35892552 -1.5846018 8.60252 -0.13078937 0.7437586 -7.2691984 1.849362 -2.8504236 -1.418749 5.988987	(R)-tetrindole(1+) is an organic cation obtained by protonation of the secondary amino group of (R)-tetrindole. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-tetrindole. It is an enantiomer of a (S)-tetrindole(1+).
72193778	9.220414 23.259634 6.170712 -14.432821 10.023988 -28.752995 -5.6753664 21.796093 -1.2030263 16.54158 21.535473 -23.041504 1.5591676 4.4302254 3.922223 -12.405248 5.0662565 7.087083 -42.130302 12.517152 -24.339605 -20.164738 -17.707048 -32.345284 -18.827915 17.04522 4.9023376 27.529013 -14.198902 -18.50135 1.6487113 -4.6949635 3.0373676 21.621683 27.368963 14.408284 -2.610548 35.160828 -2.340315 11.102473 -13.950654 -11.345205 -6.233898 -9.707378 -29.556395 -0.43025964 3.0856025 3.6791968 -2.926385 16.561642 27.702057 4.2553515 18.124063 17.181604 22.72306 -15.070983 3.5079584 -2.0203521 -5.951961 -16.535875 1.5229987 -24.01597 11.33571 31.337353 3.8133125 -0.33275574 3.089973 0.50822675 9.068306 -0.2690945 0.24284661 3.1911013 -25.092804 17.078304 -2.8394127 3.9460812 -18.056791 16.433739 7.251224 7.52467 -16.744247 -10.652705 0.43262082 17.888369 4.2084346 -2.659971 15.194996 8.759762 29.907612 -18.173836 -0.6530921 6.8865724 15.290051 1.3702116 -5.0402884 -3.7248423 15.322063 -3.373141 12.578696 13.970761 16.789833 15.2066965 -17.20358 -1.5544775 -11.407824 5.499798 4.9566836 2.4190512 12.663113 32.102173 -22.57988 4.8607407 -21.270733 -5.4909525 15.394428 -4.647467 -5.5953627 7.164805 20.645542 25.512812 31.456451 3.7134326 -32.268715 -0.8562173 16.073145 -39.357056 35.339054 26.699148 -2.6093807 27.537909 26.112951 -9.572675 -21.447021 23.593473 33.87685 -3.6955397 14.826574 3.7125468 40.976803 15.041942 -9.538174 -3.0150263 5.8557715 21.496367 39.08477 -40.231686 -14.243488 39.270847 -33.365707 4.717017 19.755213 -0.37201613 -29.584457 7.847313 -15.077577 10.599961 24.832191 32.53186 40.69617 -12.297709 -24.26867 4.2120137 -28.649439 -18.031382 18.635998 -7.8871098 35.085217 24.104692 -19.637857 6.417011 11.05256 21.80313 9.536569 -5.241598 -1.7165676 -7.0318127 39.45436 13.427701 -17.773354 -18.932575 2.623565 -0.89716727 -11.625594 -0.79863894 23.955822 7.6552577 -4.2676167 -4.5342526 8.97125 9.381635 17.424519 25.723831 -0.7144039 -5.495391 -4.987077 10.597076 3.549302 4.3011193 4.987471 0.63328505 -15.849523 -11.116264 16.170073 18.697855 4.7247057 -8.106583 3.5351148 -4.142523 11.454995 11.9863615 -1.7677312 3.9709494 8.383619 -8.649491 1.9816183 9.560826 -14.228169 6.248181 22.252722 -6.4062476 -8.047015 -1.0168139 -14.515985 13.290913 -37.87412 -6.354575 -12.270254 0.7281164 -6.0132356 8.366763 -1.2431992 14.664574 -13.649533 -9.948694 -1.2793376 2.0171776 30.535816 -3.4679227 -8.599237 -3.2807288 3.727996 -5.0671988 2.794283 -8.205021 14.780759 4.0846314 4.7543964 -12.541401 -8.636381 9.335662 20.571995 5.677382 3.6522903 3.839028 -1.0239514 4.163744 11.404709 -30.221401 -14.50389 -8.581351 -2.2382877 -15.721195 -5.817896 -7.874502 12.560584 -4.3893347 10.445937 -6.447269 17.73118 -9.777153 -7.535775 0.033332482 13.656888 0.43145806 19.699486 20.008978 -8.921088 -17.624048 9.8257475 -3.976996 -5.266883 -7.503921 -12.437117 -2.8330572 21.442448 -3.9011726 2.1978006 -6.724807 16.245983 2.9784193 22.509844 -1.254299 20.05983 -4.4597483 7.0188494 -24.23142 5.9002614 7.4553156 11.399654 13.118254	Trans-2-triacontenoyl-CoA is an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-triacontenoic acid. It is a trans-2-enoyl-CoA, a monounsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a trans-2-triacontenoyl-CoA(4-).
86289586	-1.2710706 19.265978 3.330035 -40.91819 -1.764324 -42.69086 -8.639872 13.348984 -23.899225 2.0614953 21.825933 -38.90099 2.857599 -11.739532 -11.28521 -18.955767 -7.5825033 -4.9670496 -35.478554 17.367334 -40.670063 -22.742132 -9.7965 -34.75793 -18.371828 9.538842 20.093117 24.982805 -18.819305 -29.311987 7.3347473 -22.427128 -5.544019 32.2537 19.664207 21.861153 -9.483397 21.63242 -4.7646604 42.40042 -6.4972115 -8.249848 -14.110849 -8.032762 -46.65466 -9.7799015 2.6585226 14.844496 -8.35957 35.606514 27.97942 14.909285 3.1729095 22.726637 21.265762 -9.118458 28.098692 4.9048715 -5.8785167 -16.738108 -8.497111 -22.573195 36.80471 26.133219 -22.029667 20.071537 25.746851 17.589535 -0.9098393 2.8842561 -4.6169424 29.255419 -40.174675 -1.8705297 -19.061132 1.0124258 -24.346727 1.4801785 10.054451 38.753357 -38.492123 -12.971314 -16.345098 35.58886 24.108606 -18.655481 6.329082 19.34328 39.964985 -1.5996625 -6.3592362 2.7553988 -10.224101 18.691742 -6.1401153 13.67916 1.2136328 4.785147 -19.833399 18.487396 11.485858 10.510902 -17.872026 -17.467228 1.6949909 -18.172289 -12.2188225 -0.5990551 -5.7805266 35.043034 -31.045832 -28.33249 -37.178383 8.41001 12.661796 -12.642113 12.374297 29.648088 13.731377 31.753984 20.877108 -1.6167616 -25.87651 1.1161205 24.79258 -42.77287 51.324924 51.833042 -0.05329825 15.642906 59.881474 -3.2311084 -33.283215 36.181698 29.098509 -13.094251 -14.108232 -5.3225527 56.052628 -0.19151217 -13.845987 -17.823383 4.625006 27.907713 41.124752 -53.839977 -9.353331 24.437191 -35.78818 -2.8030646 9.947508 -3.435191 -28.29048 18.631384 -7.0038004 -5.6414313 29.39166 18.145771 36.077248 -21.868137 -39.158527 1.3000351 -20.252605 -37.443382 15.008721 -27.50994 49.73955 20.521198 -21.86739 2.6148412 -14.653475 33.77515 7.9327826 7.836431 -6.1952705 -23.356407 53.267334 48.265877 -57.99668 -69.41375 31.74576 -5.029967 -17.568111 17.86681 33.69269 14.111918 -14.017384 12.964708 20.813595 34.625202 36.377308 33.56758 6.285885 -24.648052 -9.076644 0.30592662 17.378035 18.28876 9.214719 -6.948815 -17.361982 -22.915625 14.453972 24.985086 -5.499108 -12.238486 24.744015 17.824669 22.399248 18.377241 6.102008 -0.09906277 7.239723 -7.9722767 8.682578 22.253101 -34.29014 0.08455609 13.66903 1.546401 2.383033 7.6186438 -21.366423 11.602874 -52.553032 5.0348105 -12.262032 8.449345 -31.882523 25.813292 3.0510678 14.636914 -37.61722 -17.70833 19.557194 14.344647 26.586075 -1.4655932 -4.736244 7.8207755 13.253438 7.867508 4.789424 -7.0577664 15.54083 -13.909112 -3.354957 -5.84118 -23.686876 14.524429 34.138683 14.594729 -2.4481997 18.526163 -17.216467 -1.108772 32.43928 -14.432002 11.885582 -2.5986364 10.453253 -24.08188 -13.689451 2.4324572 12.000537 8.196217 13.996779 18.561834 32.057674 -15.801812 -6.7511473 -7.2314386 7.663908 17.045383 36.540886 -9.80466 -0.21138552 7.100583 -7.3923273 -7.1005287 -25.591427 -0.07448669 -7.7583337 21.400175 37.93234 2.2121844 4.4084544 9.064002 16.018745 -10.648363 48.560127 -1.6335359 28.852818 -26.62378 -10.357422 -37.776985 1.5356365 2.1063304 13.621333 16.18025	Mastoparan-A is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, lysyl, tryptophyl, lysyl, alanyl, isoleucyl, leucyl, aspartyl, alanyl, valyl, lysyl, lysyl, valyl, and isoleucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa analis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.
53262311	-0.15607579 13.846962 2.1826828 0.48590252 0.94314766 -23.486376 4.6889725 1.3961565 12.876782 4.183024 0.17214204 -6.5736876 -10.362196 11.853531 4.013134 0.9929138 7.3679276 -6.886771 -26.17812 14.321779 -8.800307 -16.462784 -11.357501 -3.9705174 -12.261546 3.6513886 2.6651719 6.6399517 2.3221736 -4.4223084 0.45666307 1.2312164 3.9660199 9.830001 19.978586 0.13297313 -0.9960905 9.039136 1.1736932 -0.74130785 -13.050178 3.3587737 -5.1840262 -2.4015152 -7.6763244 2.0141296 0.8589622 5.121438 -2.1836734 17.973017 10.8233795 -2.2559845 10.02306 0.56329083 17.380945 -0.3613744 -4.168946 8.754243 -6.797426 -4.670091 6.793266 -9.053411 4.540369 9.531925 -7.0558343 1.3942249 2.5921466 5.0912786 -0.9075822 -7.140049 1.3139988 6.096597 -12.825089 5.8371506 2.2928982 -3.5770242 -17.213167 11.900078 0.11289211 2.6626954 -6.3952937 -9.704604 -4.6834764 2.0583897 1.3011433 -1.1984237 12.169497 2.3676867 8.487341 -3.9500747 -1.2270246 -3.740462 0.5852365 1.8744187 -2.2258663 -2.366066 13.194635 1.3295583 2.9620063 -3.9953346 11.27916 2.3747005 -15.045753 -2.139587 9.279639 0.5517369 0.15784681 3.5225053 4.1212335 4.7405405 -10.645985 3.3346379 3.7468293 -0.46341488 14.056185 -9.065443 -3.1627126 4.53945 10.868125 6.9625745 9.986327 1.9597607 -17.406364 -2.3285358 3.6795588 -16.2626 15.868434 9.770662 -13.504439 10.579829 1.0358969 6.181742 -11.665806 13.298445 24.341732 3.0412652 9.711394 -5.210067 15.728319 13.990435 -5.1722536 1.1568696 2.9530487 3.0959694 22.343363 -6.8199134 -7.9407997 16.451057 -13.758738 3.3378196 13.714462 3.7807522 -13.9404335 2.1962776 -0.7593168 7.0160623 21.733784 10.510752 18.953096 -6.9220667 -15.469516 3.5989401 -11.793855 0.8523267 4.264003 -4.6825113 29.567678 5.327918 -11.581202 -2.3998506 10.485681 13.672764 9.08882 -2.135671 -1.1212761 1.2502533 12.178856 9.887263 0.23695657 2.8310065 -10.7148695 0.68974864 -9.931495 -0.7152602 3.140283 -4.5569997 7.0171456 -8.844485 1.404464 -3.5013156 7.78694 7.8588386 5.8008556 2.518466 -0.10269745 8.860864 3.507375 1.1240319 -3.1195164 -0.13229582 -0.3443884 -2.351989 8.409969 11.500449 7.1763253 3.37769 -1.9482507 2.1036131 4.7392488 12.248036 4.4297457 0.16336845 -8.172517 0.068009295 -4.6600413 6.4624624 -3.4315763 3.8708448 8.406927 -6.45377 -4.7297893 -6.28449 0.28985322 9.810744 -1.8958788 -13.180253 -8.795597 2.171632 5.384455 0.3289725 2.41563 4.018384 0.55765605 4.619951 -4.624306 -0.45165288 12.466393 -2.3489285 -10.092363 -5.2611265 -4.4510098 -0.9931076 -2.385322 -0.7630311 11.226504 0.4510728 -3.0632648 -6.799307 0.274022 -4.5788035 3.2036912 1.9486535 -5.5873637 7.4038806 7.6281633 10.504485 -2.32592 -15.807293 -5.398322 7.053611 -8.350608 -3.9544291 2.2775917 0.24136764 4.1802363 -2.8126793 8.401665 1.7762042 6.4485507 -2.375419 0.11219279 4.0485244 1.729249 -4.974808 15.692122 14.957122 -3.0735178 -11.654919 5.5382304 5.3600845 5.967477 -6.6714945 -1.9276831 -1.5857111 8.53637 -10.668949 -3.042356 -7.2090583 7.29351 1.1670234 1.0923908 -9.418143 16.102697 -2.3431923 1.5819281 -13.421409 -3.9681096 -2.3012614 9.811256 3.6608617	Bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate is an inositol phosphate consisting of two units of 1L-myo-inositol phosphate in which the phosphate group of the first is joined to the 3-position of the second. It is a conjugate acid of a bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate(3-).
527876	1.1418608 2.1293218 0.26900387 -3.2774913 -0.18959616 -2.5409136 -2.1627975 1.19642 -2.03327 1.6332102 2.9263527 -3.648124 0.42910215 -1.0151303 -1.2930341 -1.7272751 0.039335907 0.66866136 -4.453521 0.16743234 -2.5137806 -2.306059 -0.5986014 -4.5167108 -1.6906879 0.932145 0.3159357 4.734483 -1.6110092 -2.929178 -0.10048484 -2.786539 -0.495378 3.355847 3.3716807 2.3944447 -1.1224884 4.847133 -0.0655186 2.2372248 -0.97344387 -2.014569 0.21955365 -2.9323745 -3.7310789 -0.6687058 -0.7424891 0.82756937 0.02170331 3.410056 3.154664 0.36120886 2.1960728 2.3351626 2.2924628 -1.5212736 0.70366704 -1.4354577 -0.760951 -1.4862792 -1.1628281 -3.6619391 2.1193182 5.6742406 0.8944335 2.132815 1.6262832 -1.647831 1.8194473 0.62296295 0.19868195 1.1953089 -3.024062 1.6878597 -1.6453114 0.20172666 -1.4053102 2.9741325 1.0574502 1.3654563 -3.7435641 -0.47802752 -0.2746702 3.101237 1.4172645 -2.0788307 2.103043 1.8388643 6.8304358 -1.2542093 0.6071818 1.7393916 0.9860388 0.36409867 -0.87062705 0.7817855 0.64966905 -0.2712647 1.8304969 1.7789574 3.1479852 1.8769835 -2.3843143 -1.3888419 -3.6882734 1.9568218 -0.33316442 -0.1065138 -0.3174821 5.2105145 -2.305386 -0.27711198 -3.8045113 -0.6634868 1.0201038 -0.77690685 -0.06927433 2.8527591 2.0891361 3.6380978 3.3836155 0.9097612 -1.9534423 -0.5345086 0.11106393 -5.891944 4.381622 5.0115643 0.2389294 2.8908012 5.3567967 -2.2660828 -3.9397326 4.194355 3.5501683 0.4478293 0.9233174 2.2404585 7.2570753 0.12608546 -2.3536782 0.03205005 -0.6596844 2.416927 4.1287694 -8.056059 -1.6541014 4.3727264 -2.8609488 0.80602634 -0.10349956 0.42926204 -3.1319869 1.6830842 -0.4157239 0.75354546 3.7565305 3.8064039 4.8523693 -0.4677957 -5.316951 0.5988593 -2.5460339 -4.0670247 1.9366783 -1.3565904 4.660535 4.0523467 -4.7455993 2.6484108 1.9081523 5.4660645 0.096990824 1.1859014 -1.1024618 -2.2304416 6.0215693 3.8232975 -5.2020216 -6.5772753 1.3617598 0.7876504 -2.9872956 0.7113395 2.789702 2.1292634 -1.907857 1.7267468 1.7476375 3.3392832 2.069515 5.928508 -0.81052506 -0.4318806 0.04951267 -0.3976745 2.1768434 1.8710343 1.2315168 0.9978999 -2.6384344 -0.6580714 1.2653084 3.2601051 0.45308906 -2.17001 0.44012868 0.77598715 0.70574945 1.6622428 -2.6183505 -0.96083874 1.5127465 -4.1941414 0.62490356 1.033678 -2.9744565 -1.0793152 2.9676485 0.6050756 -0.592392 2.098297 -3.0274699 2.0779588 -6.952316 0.72515374 -2.0186412 0.09433812 -2.0419748 2.6310463 1.1725855 1.5748844 -1.8709064 -2.3839643 1.6809876 1.4673735 4.550399 -0.21655074 -2.8620389 0.1982857 0.10034012 0.519076 1.3416975 -0.43069464 0.8575093 -0.22753742 1.5343249 -0.091588914 -3.1642587 0.78773683 2.298848 0.53788537 0.3000627 0.9224776 -0.18896891 -1.6534436 2.2858317 -1.9960071 -0.8897054 -0.95922196 1.2058488 -1.5123273 -0.4196413 -2.2112176 2.2861004 0.6385652 -0.09953348 -1.1156442 2.8079622 -1.625502 -1.2774129 -2.810031 1.5729461 1.809938 3.0821404 2.0173965 -1.4348034 -1.2893449 1.4669448 -0.6010573 -3.4737606 -0.35206372 -1.389278 -0.031599008 3.4391832 1.3608292 0.53260386 -1.2682772 2.2510583 1.7354827 4.497642 2.2459733 3.2637992 -2.568516 1.809243 -5.0438743 0.97700655 0.6880045 1.4070827 2.298815	5-chlorooctyl acetate is an acetate ester that is octyl acetate substituted by a chloro group at position 5. It has a role as a metabolite. It is an acetate ester and an organochlorine compound.
86289306	-5.0529027 5.5472727 -4.9716434 -4.4069166 -3.0043926 -14.951549 -3.9958289 1.5752082 6.849458 1.6683122 7.1622534 -11.183114 -4.4072127 21.524845 10.129985 0.5399151 12.770599 -0.52262247 -26.617676 7.4677944 -5.512014 -18.464172 -0.50956655 -6.637266 -0.3496399 0.26682895 -1.7170972 14.871835 -2.1148992 -5.952075 0.36553788 -2.1751752 5.8373146 8.722921 9.465648 4.680289 -3.7147706 5.7347703 -0.9799219 -4.393929 -4.211134 2.0147362 -2.2197177 -13.087446 3.7562063 -4.4563956 9.787462 -3.9554958 5.1678514 16.56215 9.236062 -2.8440044 8.282454 5.01913 3.1985161 5.693977 -12.963837 -2.9444025 -5.1571465 -1.5247461 -3.5652266 -4.054387 -4.8128753 3.5462656 -3.620374 -2.1894844 6.0601125 12.946194 -4.248943 4.417688 5.4292164 -0.74273205 -8.066429 0.3197816 -3.0909069 -12.052122 -14.930926 19.641895 13.889189 15.167008 -5.404219 -6.94149 -1.5632507 1.3647 3.2257526 -3.276134 2.538899 -6.7301216 15.5755625 -7.7600503 -3.9211142 -4.171222 -2.247361 0.106923364 -1.1722276 5.518771 5.0000267 5.001033 -3.5208292 -1.0831997 7.0369177 -16.04256 -16.754705 -1.0161842 13.457313 1.2704921 -1.2154133 -4.186399 0.58288366 -1.9809132 -10.058091 -0.9615932 -1.3049061 -2.7394354 17.008867 -9.424574 1.0004573 -5.0466833 8.69799 12.581093 10.321022 1.4479411 -12.099324 -5.287517 12.927684 -15.897441 15.683209 7.763998 -12.154643 6.1687865 4.557513 2.3959556 -17.796875 4.506728 24.82854 11.394335 2.2244194 -3.672451 12.18294 19.544855 -8.429207 -4.225053 -7.5214715 6.346792 17.193684 -7.633515 -7.303146 7.731739 -15.435001 1.1022452 13.954186 -2.8236148 -29.117882 6.9966936 -6.2522693 2.2301996 17.380653 4.0121098 0.11518881 -13.701514 -8.270001 5.035243 -3.7164109 -4.0270724 10.701072 -6.6266365 23.783112 9.427155 -7.407246 -9.15232 0.65422255 8.736513 9.41503 -4.139914 -3.0086434 -3.8371353 6.749747 4.762203 -1.3087395 8.144915 -0.8200628 -3.2502055 -16.193167 -7.9120016 0.8523343 -9.664798 -8.743675 6.8286223 2.2142587 1.4569243 4.587196 5.37341 2.9473999 4.2405763 -9.153584 -1.171609 6.5872493 -7.0544643 -1.7113931 -0.2707467 2.3386033 -13.832643 4.6797776 10.643683 -0.49065965 1.2728723 -2.78926 -4.8643384 6.2644696 2.6153395 0.76337266 10.011347 -2.713886 -3.4038541 1.0809243 2.5110946 2.7842739 7.4974785 -0.90196544 -4.5762825 1.3226255 -12.656313 -3.0090752 2.701726 -8.920268 -8.031729 3.8726225 -7.0831084 4.243359 -9.11148 7.7186213 11.516149 8.001882 -2.5275745 -7.3229637 -2.549478 0.5440002 -1.0568559 -1.675442 -9.161151 -3.1738293 -9.864256 -11.368587 -0.0473177 6.814707 -2.4901853 5.9728346 -1.550029 0.054558188 -5.250593 6.682856 9.990267 -0.13366371 7.0200143 -1.0382367 1.2847099 6.17985 -12.155749 1.6012369 -4.554868 -3.8742838 -9.797955 -9.17719 3.6873689 -9.043704 2.4744716 4.6614084 2.1688094 4.455378 6.708069 6.4600983 -5.7736135 0.6882916 15.730484 15.168656 2.6143897 6.4841 4.671271 5.049829 -1.001749 -17.924862 -10.989518 -5.5923576 10.979539 10.735925 -13.130145 -1.187222 -2.3742056 17.45438 5.0533295 -2.1425176 -2.4526668 15.673482 -3.298652 2.896935 -12.979229 7.1689615 -4.675256 3.7023306 9.46488	Protoaphin aglucone(1-) is a phenolate anion that is the conjugate base of protoaphin aglucone, obtained by deprotonation of the phenolic hydroxy group at position 7'; major species at pH 7.3. It is a conjugate base of a protoaphin aglucone.
5459982	0.75505733 0.88591135 1.014734 -2.478798 -3.297883 -3.8723545 0.418792 1.190348 -0.74329454 0.93688846 2.036331 -2.0845747 0.14500666 -1.0911741 -1.8094251 -1.7858961 -2.0164604 -0.5165901 -1.2247722 0.5540775 -4.086078 -3.1629162 -2.1527662 -2.6543765 -1.4288251 0.8405718 1.278617 1.3603029 -0.619726 -2.6755552 -1.4100883 -3.5440524 -0.3606937 1.5777495 1.9624836 1.0002807 -0.31229034 1.4358857 -0.23934607 5.013485 -1.8427626 -0.82058215 0.54815876 -0.06694549 -1.5563904 0.83233154 0.59589934 0.20850618 -1.686149 0.87812775 4.1113048 0.28930596 0.7583183 2.0846643 2.1614711 0.48895383 1.7974712 -0.53543764 -1.2911686 0.22492611 0.19883454 -0.74648947 0.054423776 0.84169334 -1.5588158 1.6383842 2.261547 0.47856104 1.030109 -0.8031827 1.3895491 2.677846 -2.8602316 -1.9101315 -2.616601 -1.3363972 -2.0695581 -0.9400473 -0.7831781 1.6809593 -1.673359 -2.4662092 -1.4054713 0.6342715 1.1205246 -1.9834975 -1.3538145 2.7500927 -0.07014023 1.357732 -1.1039952 0.22068983 -1.3723881 1.2168388 -2.2926307 1.9754306 0.9313879 -0.43294263 -2.1737294 -0.45731896 1.3723423 -1.2352203 -1.6723202 -1.5015804 -1.669887 -1.3598367 -1.1473217 -1.4487654 -0.64282936 0.97497743 -0.503677 -2.1142669 -1.4325602 0.46691024 1.7896712 -0.23680958 1.7617909 -0.21685135 1.6414278 0.93821275 1.9562515 -1.2826033 -1.0406111 -0.9377656 -0.14036265 -1.5921819 3.1543343 3.5302343 0.3125391 -0.47730184 2.8512697 -0.100549296 -2.9049046 0.9460847 1.6849968 1.2453871 0.71914834 -0.30903643 4.0948987 -0.557148 -0.289731 -0.49171424 -0.4289127 2.5529082 2.8640873 -2.5180085 0.22617617 1.1213207 0.867184 0.12522435 -0.9444171 0.053389728 -2.8182278 -1.0057771 1.4629666 -0.667571 2.4618983 0.21832636 0.89975476 -0.12916353 -2.8734303 1.3489101 0.32307795 -3.0310721 -0.39662975 -3.924588 2.237152 1.2589282 -2.4728043 0.9667405 -0.46988136 1.9534819 0.023358613 0.9166993 0.2889156 -1.5372076 1.7631954 2.6075273 -0.29199007 -3.7679183 3.1443799 0.21468668 -2.1547763 1.2081199 0.05402726 -1.0362177 -2.2259016 1.5121769 0.8541106 1.9960812 2.9400017 3.4319632 1.2190139 -0.77956915 -2.3088617 -0.14829493 1.6579788 1.1357185 -0.36104837 -1.1571305 -3.0278256 0.08344732 0.96984315 2.871755 -1.1117294 -0.48685274 2.232241 0.64064944 1.7313905 1.6823753 -0.54483527 -1.4625895 -0.7292921 0.33994144 1.9489775 0.2128005 -2.4173129 -1.3483063 0.6970191 1.0595464 0.36009997 0.7777472 -2.2709754 0.8954796 -3.4074702 -0.5235151 0.1690617 0.4986866 -2.5246282 0.85410476 0.25225815 2.195022 -2.0247176 -0.9842503 1.9003341 -0.62070525 1.8197165 -1.4524624 0.17100647 0.23019446 1.5059102 0.75618756 -1.0505521 -0.5246704 1.1674324 -1.8017117 -0.011687577 1.9045 -1.4493403 -0.44474912 2.690618 1.5006759 -0.9846443 1.7000921 -1.3023239 0.115179345 1.8003311 -1.3613383 1.2016873 -0.26553118 1.1094745 -1.3068374 0.42484933 0.012343749 -0.76532227 1.4857477 0.3600793 0.4256379 2.2166286 -1.4818126 -0.3027907 0.36366642 2.4949424 3.57982 2.503899 -0.57082945 2.260848 -0.5562739 -2.170377 -1.1754812 -1.9064734 -0.39531726 -1.992712 -0.3919533 2.3180149 -0.33992463 0.24785712 -0.320628 0.9127162 -0.07999382 5.4536533 0.6758237 2.0675142 -2.7114906 -1.2706233 -2.3253744 -1.787158 -0.27170172 2.7849464 0.70806736	Methylmalonate(2-) is a C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of methylmalonic acid. It has a role as a human metabolite. It derives from a malonate(2-). It is a conjugate base of a methylmalonate(1-).
12304693	2.6121151 4.775534 -1.3423139 -2.033089 -2.624327 -2.0978532 -3.5204997 -0.25224608 -1.9470954 3.408118 4.184785 -3.04434 2.0639174 6.7195015 1.0988001 -2.0103202 4.9448886 0.7564809 -6.9950023 2.4554214 -0.61640644 -3.7172077 -0.75233394 -3.109127 -2.6305695 1.0252135 1.4826512 6.4769073 -1.5475755 -2.5728536 0.084875286 -0.97240996 -0.47606754 2.999852 5.606006 2.7442496 -0.001658231 2.8202894 -1.1157832 0.39933264 0.47146362 -1.4843919 1.553733 -2.8557904 -2.0146174 -0.72614926 1.4684831 -0.7165541 0.16329904 2.7415001 3.7585752 0.023062646 2.8885255 3.0103538 0.60827583 -0.0044520944 -1.2615918 -0.8817972 -0.9557483 -0.6963654 0.34697038 -2.4763513 -2.5165675 4.19212 0.48109382 -0.3431653 0.98865724 2.867003 0.6285856 -2.3947518 1.6094854 0.31444284 -2.328746 -1.4853815 0.81372106 -0.5659137 -2.9557276 5.188827 3.7989485 2.0928862 -0.43941063 -0.9668796 1.1219041 3.6323423 0.5691072 0.12820852 0.29106784 -2.609317 5.092907 -4.5570917 0.22310014 0.43144238 2.1410036 -1.0829904 -1.0974419 1.9882194 0.6342272 2.2396688 -0.36519307 0.6552741 0.9847008 -4.493538 -4.7710466 -0.48932183 1.40612 2.2124007 -0.33688945 -0.8165434 0.72123945 1.5474982 -2.3577466 0.37813678 -3.3830023 -3.3111773 2.0094612 -1.4424547 -1.1579068 1.1852129 2.7829652 4.2677016 4.335939 -0.0818828 -0.08048916 -1.0270971 4.494883 -7.422771 4.6434464 2.7491047 -1.8220431 4.4573965 4.0942683 -1.7891154 -4.508731 0.8017485 6.7280593 0.7949998 2.5973032 0.6494891 4.695295 6.104415 -2.5566216 -0.6773248 -1.1601393 2.747302 3.7651112 -4.6913347 -2.313136 2.4583604 -3.7971919 -0.11995989 0.47343892 -1.1798021 -8.499136 1.8861217 -0.55393755 -1.6216776 2.177454 3.1856575 3.5209434 -4.0142355 -3.886326 3.4314153 -1.517391 -2.1564927 2.3824706 -0.18828137 2.441468 4.045229 -1.836874 -0.37154448 -0.6119007 3.5284038 1.2389151 0.7465935 -1.0759647 -0.2905122 3.3110647 3.0774221 -0.8804873 1.2721515 0.8103631 0.6563391 -3.4900172 -1.150457 1.4771738 -1.9434474 -2.9670112 1.0559609 1.0705125 1.7442721 0.41762936 3.8221083 0.9288722 -0.42338008 0.39420336 1.8020939 3.1802826 -0.4583709 1.3681558 1.6542044 1.5107461 -2.2486007 1.4490095 1.8918443 0.35854453 0.363805 0.47067508 -2.845457 2.1755447 0.16117668 0.16581339 2.9921024 2.357047 -2.5293937 2.0029914 0.05799532 0.728179 -1.1658103 1.0746202 -1.1960266 -0.52203274 -0.15298344 -1.9100546 2.4418142 -5.2858515 -1.0440484 -0.045935117 -1.3917845 -0.5828484 -0.9362665 2.4299216 1.4063158 2.3365796 -2.832615 0.5635866 -0.22980118 2.0525668 -1.2181683 -0.98630756 -3.2487483 -1.5878677 -2.2320843 -1.8994744 -1.2276312 -0.24925178 0.47354755 0.3000725 0.8200206 -0.8126786 1.3169374 2.173924 1.765528 -1.2781328 0.65740657 1.2185266 -0.944752 4.3752184 -2.0689692 -2.0640547 -2.1919012 -0.14871895 -2.3454242 -3.5477588 -0.34632525 -2.3712015 1.4989839 2.4643495 -0.69542253 1.7719771 0.3812787 -0.29756838 -0.97007346 0.45781115 3.3269932 -0.11962439 1.8152373 0.9095254 2.4263394 2.8014936 -2.5594583 -5.6001644 0.5226471 -2.164457 2.1385057 2.6802602 -0.5915296 -0.68095374 -0.81312907 5.4073343 2.627352 0.15535313 0.73276293 5.0374327 0.04918707 0.1796297 -3.7574036 1.9770473 0.3103007 0.012939617 2.8016639	(Z,S)-jasmolone is a beta-hydroxy ketone that is (ZZ,S)-cinerolone in which the (2Z)-but-2-en-1-yl substituent has been replaced by a (2Z)-pent-2-en-1-yl group. It is an alicyclic ketone, a beta-hydroxy ketone, an enone, a monoterpenoid and a secondary allylic alcohol.
21550576	-2.224005 9.251246 0.15348932 -3.130199 0.14089122 -20.88015 -6.051148 2.5699174 6.7726316 4.6868296 4.1564384 -10.310906 -6.956737 15.520636 8.034343 -1.0857692 9.163658 -4.5007057 -26.981426 11.64468 -7.7158403 -14.609026 -7.8010526 -9.496878 -5.481375 1.300453 0.029106252 12.121995 -0.0522347 -5.1530857 2.393029 -0.91490316 7.6408443 8.67513 13.415242 2.5587454 -1.779537 7.685762 0.18511742 -2.36576 -10.103928 4.263641 0.40897402 -4.5707393 0.3233164 -3.5953732 7.821811 0.07223306 -0.9789572 18.905787 10.5449095 -2.1412876 9.786516 3.5203247 7.281861 1.8503166 -7.8458242 1.0358707 -5.908906 -1.3867295 0.5836189 -6.3814335 -2.2958655 4.894333 -4.374563 -0.31820184 3.2962778 4.975011 -2.3860679 -3.057045 1.0164478 2.8627198 -4.8017178 4.24148 -0.1252512 -7.88569 -15.700413 18.302185 7.310645 7.537743 -3.968645 -10.441757 -1.6564033 0.469759 2.233717 -2.2111335 6.6743717 -1.5279148 13.432557 -7.1868024 -1.6505905 -9.019748 -1.715671 0.6563788 -0.017596245 -1.9223787 6.3506646 2.5847278 -5.158697 -3.0686193 3.4666152 -7.157457 -15.341594 -3.2178423 14.956446 4.8720436 -0.18627554 -2.9431849 4.116822 0.927328 -8.780888 1.5952579 0.8646476 -2.7828088 19.548967 -12.371717 -1.4065242 2.5919485 10.642092 11.601107 9.651747 1.3103565 -13.600897 -4.9088345 11.571384 -19.399965 13.342382 11.731603 -12.339115 6.851743 2.0886467 4.8840714 -14.24456 9.762733 23.84288 7.9563265 3.1948426 -7.520855 10.368077 16.200619 -6.762336 -0.8938039 1.9288089 7.625493 23.256746 -9.393329 -6.2644963 11.215988 -14.98897 2.0275908 15.585515 -1.4655014 -18.724907 4.262076 -3.336896 5.286746 17.763273 6.0473967 12.018311 -12.294032 -13.657344 0.7125963 -7.0686054 -4.7705965 10.209329 -3.8524818 29.127142 8.623508 -8.548076 -5.550726 4.7105985 8.267048 12.237556 -4.567325 0.2731899 -1.1066148 10.827481 7.149386 -6.468877 3.550064 -2.370185 -0.68765235 -15.188447 -2.8683438 3.8859255 -3.30612 -0.48059458 -4.1609097 0.5705283 -1.069212 10.345046 0.8345761 1.8677275 4.6467752 -6.558367 3.996346 5.3585963 -0.061501607 -0.98594254 -0.6737479 2.6272888 -9.402912 5.5606313 11.78352 4.535594 0.6377437 -2.8645968 -1.6934466 6.12961 7.3407364 0.5577078 5.070974 -4.7667603 -1.8406196 0.68323207 7.821518 -1.3298612 3.88868 0.92695606 -9.27913 1.2839808 -11.935528 -6.684288 3.2613974 -7.4280825 -8.010681 1.828215 -1.532757 5.2346444 -3.3522236 4.4994116 9.083482 5.696663 1.3708735 -6.699975 -0.77902085 4.435859 2.110088 -7.238712 -6.3700705 -2.841283 -9.567374 -7.4684877 0.9582292 7.8068414 -0.37725857 4.015233 -3.8349118 -5.54318 -0.10998946 4.163336 8.139565 -1.2618223 4.2376256 0.80842775 5.9222918 4.021038 -16.260147 -3.7933965 -3.652585 -7.491771 -7.144155 -2.6982174 6.1731997 -7.189827 -3.4977615 2.2958875 2.9263926 5.587786 5.7683735 3.933714 -1.6879036 -0.51048654 8.834425 21.593235 7.8958325 4.2978916 0.069087975 5.016198 3.859234 -7.5545607 -10.369673 -3.5692978 7.6563277 9.605409 -11.488343 -1.9952126 -4.8441005 15.115918 4.405313 1.6529168 -2.910796 21.101316 -3.156285 4.8031034 -15.309974 2.1354232 -5.0435243 6.2695246 7.618256	Puerarin xyloside is a hydroxyisoflavone that is puerarin substituted by an alpha-D-xylopyranosyl residue at position 7 via a glycosidic linkage. It is a C-glycosyl compound, a hydroxyisoflavone and a glycosyloxyisoflavone. It derives from a puerarin.
56927740	-2.3647978 4.108497 0.39746374 -4.214735 -5.0803475 -10.327512 0.7458359 -0.848759 2.456431 2.8922672 3.2635822 -2.6105957 -2.8058176 -1.1056445 0.5138999 -0.15109853 3.3443289 -4.361877 -10.669847 5.7767363 -3.8960445 -12.156001 -6.781966 -2.8918047 -3.5017533 0.72149 4.7735176 5.197179 0.0591111 -5.60943 2.8016005 -4.8860383 0.60325205 6.6070433 6.972281 4.290294 -2.2843583 4.738475 0.20882222 3.2538857 -4.1582747 5.217162 1.9108088 -1.010139 -3.3850312 -0.29938442 0.002239272 3.906509 -3.8547108 8.767284 6.1832724 -1.3290907 3.8175244 3.4857292 6.050827 2.8804739 0.988117 8.413426 -0.7566535 -2.4208357 4.944304 -4.8477488 3.8348646 7.096975 -6.7785354 1.1569234 6.921597 2.8827765 0.22529392 -2.051657 0.43238 3.8108504 -10.103991 -0.8917442 -0.39466864 -1.9818901 -7.835356 3.671575 2.2775118 4.364791 -8.553776 -4.4990406 -3.1293354 5.2890806 5.453505 -6.020643 2.398246 0.7475861 6.948539 0.2798022 -0.43820205 -0.3581468 -1.0106604 5.743019 -2.4355779 4.0447903 4.240451 0.23145682 -3.6500053 -2.3075876 5.9518623 -2.358712 -6.9457746 -3.1635513 4.2615633 -0.9011713 -6.2785325 0.3727197 -1.1760055 5.9782295 -4.6782265 -1.1097267 -1.8171506 0.3067819 7.992961 -4.8588953 -1.173278 5.888983 4.1624875 5.4237847 0.30477253 2.155325 -4.020336 -1.3343825 5.388806 -7.8499823 9.063648 8.531203 -5.593796 4.941232 1.7608192 5.825401 -12.661994 9.134275 10.899496 -1.2273909 -0.25199184 -0.51914626 15.160696 6.396709 -1.6630223 -2.5595427 -1.1346424 5.269936 8.469699 -11.231287 -4.3080754 7.6553493 -4.6577535 -1.3334346 -1.320565 2.6034043 -7.878735 4.6306176 3.853276 0.03917222 9.544176 5.2416654 9.015192 -4.3670483 -10.3978195 -1.2484916 -5.25181 -2.596612 0.26372445 -3.189085 13.022308 5.163934 -8.66643 -0.6990998 1.9366144 6.67443 5.024708 0.11608067 -3.2294934 -1.0823807 11.8868685 12.019838 -5.0114636 -4.741249 -2.423109 -1.7223465 -7.388529 4.8388276 2.3576875 1.6589609 -2.4336548 0.2357446 3.0198636 1.8562666 6.24967 4.36829 3.648626 -2.0105784 2.041758 2.4225473 6.634971 2.1931067 3.1378176 0.5186189 -1.3834543 0.96988964 2.5279324 7.7108216 0.8720734 -0.5686802 5.0499845 0.2256617 2.5715563 3.6926184 4.0122566 -1.5007483 -2.583354 -1.3329738 2.115126 4.654752 -3.4088943 -1.6183708 3.3922377 1.5614407 0.7880882 2.6664188 -4.0709395 5.678526 -5.974266 -1.4252865 -3.541738 6.2904444 -2.8916335 6.0809426 -0.14633349 1.7925682 -2.938114 -0.7058526 2.704018 0.49573675 1.578501 0.2486835 -7.3338947 -5.8582125 0.7018991 2.8123677 -1.4249666 -1.503544 3.5424845 -2.6675198 -1.0856392 -1.5188172 -4.600948 -1.384475 5.706999 1.4049468 -1.9001992 5.0529013 0.106848285 1.765654 2.8963058 -3.146729 0.36909273 1.9866805 -2.6747973 -4.5913134 -0.6571294 0.020208094 0.29942143 -0.5920613 4.114791 3.1980543 7.3254356 -4.394036 1.1338005 -0.18133472 -0.74381644 3.5240855 6.915049 4.0684595 -1.7881298 -0.72001433 0.46025005 2.72127 -4.2482414 2.4458246 3.2573628 2.896934 5.0279527 -4.6041265 -4.3534575 1.3998756 6.122411 1.1938527 9.05614 -7.2824726 10.88376 -4.5867953 -3.0892892 -12.874573 -2.0672293 -2.1712394 6.493942 3.730325	Pseudaminic acid is a nine-membered ketoaldonic acid derivative that is 5,7-diacetamido-3,5,7,9-tetradeoxynon-2-ulopyranosonic acid having L-glycero-alpha-L-manno-configuration. It is a conjugate acid of a pseudaminate.
25246073	-0.5385297 3.0958836 -0.43269202 -5.589933 -2.4267645 -8.401194 -2.3632336 2.6367707 -0.8860406 3.6441965 3.456638 -5.8429 -0.7267388 -0.26979405 -3.592302 -4.442724 -0.83609885 0.8433387 -4.441593 4.300227 -5.8541307 -8.36737 -8.247006 -7.541449 -1.3759046 3.420322 3.6610186 3.0704052 -2.624635 -7.631576 -0.70067835 -6.7547894 1.0964662 6.9490366 5.307213 4.001409 -2.0161612 3.0141513 -0.426852 7.308452 -4.7303853 -2.0901048 3.3350248 2.5389032 -5.5701275 1.7888764 3.5279503 -0.5834825 -4.801796 1.7460365 9.684272 0.038284853 5.270238 4.398468 3.4814754 -1.183414 2.3292646 -0.9299042 -1.6472552 -1.1519499 1.5171406 -5.333979 0.3261285 5.250739 -4.010777 4.157855 2.7836306 1.1606945 -1.304151 0.5961554 1.2270703 4.29663 -6.4202776 -4.2115035 -5.7517357 -3.5025876 -7.7125397 1.5020385 2.551 5.8452983 -4.45292 -7.0774555 -0.5790712 4.0958586 2.1922324 -0.4533475 4.0623007 6.3852882 7.3560443 -1.4905667 -4.7120404 2.0517123 -0.98966664 5.1877604 -6.737299 3.6298227 3.4058897 -0.44961995 -3.8517022 0.944956 5.162264 -3.571708 -7.898218 -2.8753712 0.37844878 -2.673911 -1.199979 -2.837664 -2.4570942 6.4680367 -2.1917815 -1.360332 -6.641293 -1.8567574 6.0345483 -2.5434933 3.5077128 0.98009646 4.4662023 5.596033 5.1971464 -3.6018746 -6.4731503 -1.5125493 4.0653048 -7.2485986 11.517867 7.2027035 0.84966445 3.6256406 7.148769 2.2441838 -8.95116 6.4917574 9.554405 0.21651398 3.7947066 -0.95940053 11.858872 2.8186526 -1.9630181 -0.11165945 2.0245924 5.656513 10.618513 -6.1590486 -1.9690287 9.866197 -3.7967465 0.4460065 3.1608596 0.3756799 -8.204304 -1.0754358 0.97497654 -2.6186993 9.021156 4.063976 6.0037117 -4.1163254 -9.433022 2.2462773 -8.7884245 -3.6496043 1.1476953 -9.269977 13.015772 4.1074824 -6.5887804 1.5880738 0.1990423 1.8224661 7.577728 0.13530505 -0.15036924 -3.3410327 8.463866 8.657603 -3.1724837 -3.5742874 4.0175667 1.0509517 -5.024121 -1.2365389 1.5109717 -4.1484737 -2.8850427 3.700745 1.4470924 2.802915 10.97017 6.406988 1.7757515 -1.3559159 -6.1055756 1.291134 0.97604424 3.033519 1.4732007 -0.96492815 -5.0895514 -5.6981435 1.8602552 6.9578032 -0.11313381 -0.79797494 5.015613 -1.6834885 3.7396088 3.9609027 3.2223635 -1.0521541 2.2384183 2.249387 2.8007197 2.9349034 -6.784219 -1.6934502 2.3748317 -0.45166117 3.175532 0.8138247 -4.4960155 1.4069092 -11.185482 -3.2098336 1.3138283 -1.1586586 -7.212452 1.9168417 0.41073456 3.4156258 -3.7618365 -3.2803605 2.6226072 0.19549623 3.4006507 -1.6475292 -0.030785292 1.0851291 2.386411 -4.0897036 -3.1567707 -2.7913668 3.2912345 -3.6213806 1.9656285 2.6905105 -3.891085 1.223681 8.241958 5.115214 -2.2430303 1.499874 -2.4571528 1.6794677 6.458853 -6.2816453 1.722464 -4.7234807 0.07195411 -6.139727 -2.485616 -1.7172811 -0.56784326 -0.114507526 1.9831821 3.8311095 7.93701 -0.14269464 -1.8439615 1.6231893 4.8758016 7.8396034 6.42301 0.006457569 1.1558741 -1.513395 -4.6465526 -3.5194314 -4.603955 -0.9167551 -2.966967 -0.12072431 5.988207 -1.7118634 0.18940187 2.3994849 3.2449825 0.31568658 9.694969 -0.46292034 6.221862 -1.2365158 1.5482681 -10.393235 1.0497456 1.6176605 5.5440454 4.8642063	Deacetylcephalosporin C(1-) is a cephalosporin carboxylic acid anion that is the conjugate base of deacetylcephalosporin C, arising from deprotonation of both carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a deacetylcephalosporin C.
121225554	-2.1372511 5.6161385 3.2545958 -1.3853534 -1.043511 -18.078156 2.5340135 -0.20421663 9.914017 4.1027217 -0.22265151 -4.002441 -7.6161184 3.2057333 2.9584494 -2.6625826 3.5794978 -7.4880476 -17.889893 9.027438 -5.830223 -13.344996 -9.63046 -5.2023544 -6.730981 2.3064692 3.2003672 4.832684 1.2197412 -5.058902 1.021007 -2.2040012 3.0807562 8.136285 13.71008 1.0378017 -3.8490756 7.889678 2.991385 2.1429613 -9.197909 3.7923944 -1.1385677 0.98484325 -2.6510894 0.48680237 -0.5438818 5.321902 -2.4129744 16.788399 7.186408 -2.574072 8.7313175 2.2697291 13.43959 0.57993215 -2.939576 7.882001 -3.2387161 -1.4084686 4.657096 -5.689504 1.0780201 3.774451 -6.25346 1.2280471 4.662617 3.855263 -0.6351172 -6.315768 1.761928 4.604951 -9.883619 1.9260559 -1.2654834 -6.6557736 -15.299547 8.069905 0.028150052 2.2619398 -8.547459 -8.174735 -5.247319 2.696718 5.0172644 -2.762405 6.524088 3.387943 5.8189898 -1.7637094 -1.4153522 -0.09633184 -1.406794 4.707572 -2.7180367 -3.268727 7.8671665 2.1059294 -0.44649857 -3.7780452 8.333297 -2.0269344 -11.803475 -0.83365726 7.293891 2.616576 -2.4064593 0.22254816 1.1771333 4.0719986 -6.9180713 4.6681676 2.8630316 -1.3778543 12.30757 -8.362386 -2.4277089 4.8004303 8.922378 6.9863715 8.04446 1.5171223 -8.8947525 -4.5935526 5.758313 -15.479762 14.246403 7.636424 -10.360187 6.8463283 0.43987042 4.211255 -11.195813 13.792327 17.830515 3.8594573 4.637462 -2.8922982 14.985283 11.185422 -5.6656437 -0.9294556 3.1618912 4.815823 18.407265 -7.438538 -5.9839373 13.287194 -9.568896 1.2380722 6.625351 3.2552938 -8.07252 2.3712022 1.1682684 3.8764358 15.843442 6.9766583 15.826479 -4.185046 -16.64982 1.3058776 -7.204245 -1.2332199 4.535413 -3.9775348 23.292088 6.896808 -10.597796 -0.04323002 6.4518495 9.217421 7.155678 -0.7884231 -2.2400746 0.158933 11.220656 11.676806 -2.1973553 -1.70941 -7.490394 1.8336238 -9.432116 0.24470517 0.32733604 -3.6743283 1.4530523 -6.3635993 2.8917072 -0.20439407 7.181753 4.9780154 2.9349153 5.8373423 -0.5732307 5.808317 2.8829849 1.489938 1.407829 1.0846016 -0.58732593 -1.566038 4.6365647 12.234608 3.369255 -0.36638242 0.07341882 1.3871844 0.6822306 7.0823903 1.2827469 -1.9488544 -5.9293675 -2.3280516 -2.7255037 6.782501 -2.9461226 -0.93203396 3.993195 -4.039448 -1.308421 -0.84735715 -2.3241825 8.389316 -3.8808131 -8.262585 -6.8855276 2.8103848 2.4622297 3.795292 -0.23014213 3.1138175 1.1726596 1.3225782 -1.3141879 1.4782679 8.423171 -1.2301828 -10.405376 -4.6839085 -2.0749762 -1.081702 -1.9769356 -1.955257 6.72156 1.0259317 2.1381412 -4.403307 -2.864393 -2.3493574 4.0697474 3.0832157 -5.9505854 5.561899 4.9377127 7.462926 1.2787157 -12.524493 -4.2350616 3.2308636 -5.1669245 -5.341443 2.1540656 -0.60818166 0.49718302 -2.49947 5.399398 4.9548173 9.330875 -1.7932577 0.5955682 1.0351902 2.9366448 2.8278239 12.385013 11.066494 -0.59372234 -5.648196 4.88046 5.58312 -0.5877014 -2.1096077 2.210258 -0.41972387 8.289419 -7.773823 -4.646418 -3.1633546 9.973985 2.990538 6.628948 -5.610324 14.478903 -1.9790947 2.477597 -13.950163 -2.4221723 -3.656711 8.1918545 3.2460256	Hyaluronate is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy groups of hyaluronic acid; major species at pH 7.3. It is a polyanionic polymer and a carbohydrate acid derivative anion. It is a conjugate base of a hyaluronic acid.
25229592	7.2050695 20.894428 -5.8449597 -8.50328 9.176314 -15.945599 -25.121439 10.198292 -20.286198 15.311344 23.931576 -18.626968 5.065901 29.31886 15.260727 -16.55605 10.236213 6.738727 -22.522394 10.152169 -9.881228 -4.6979213 -5.0418453 -15.303078 -3.100655 3.3243527 -2.1927676 20.196077 -7.0026345 -23.280123 -6.4312515 -6.4374204 3.9887514 6.298731 9.366356 10.029376 6.519827 12.0270405 -1.6732191 0.68741846 -5.215065 -2.8972917 10.0825 -6.3537498 -11.808996 5.7017126 20.068018 -10.931234 -1.4871516 -9.746925 18.095648 -0.9858859 13.534967 7.483766 -9.047089 -5.411529 -10.996151 -12.111647 -10.779688 -5.458236 6.0972147 -4.141515 -4.711836 8.1409 -2.1077473 8.725632 -6.692336 -2.1254792 -6.89797 -3.3114083 4.7109303 0.92975044 -9.070415 -1.8620684 -5.588236 -6.901768 -14.646149 17.946548 19.155739 17.004885 12.102638 -6.9476185 0.38642508 11.18889 -6.262222 2.0662136 0.7124169 -6.730093 21.405325 -7.0529466 -3.2273095 -12.407318 8.697934 -2.1930785 -2.159304 6.0206423 -2.217481 0.72819066 -16.875929 7.0515614 -4.4164157 -11.554856 -10.785802 -0.05695732 -4.317155 10.974007 6.103795 -11.120928 10.564205 9.724073 -9.847704 -2.9882066 -24.845715 -18.076923 11.048209 -1.887478 2.6425836 7.461604 1.2882884 26.548462 18.388136 -10.473431 -4.5353303 4.532862 26.039892 -34.68322 20.685968 17.52523 4.130765 13.395393 14.811406 -10.747628 -19.571472 4.6071043 18.412542 7.615146 -2.3975282 -17.403446 7.7922163 14.362663 -9.039144 9.69569 12.6432705 9.395626 31.315502 -16.953886 -9.122859 13.125637 -18.26361 1.0882227 22.566284 -21.330763 -33.157642 5.1184735 -8.445692 -8.02499 -2.7618122 6.089475 18.057722 -19.542534 -2.4586773 7.514864 -15.687805 -8.997987 18.522827 -2.308261 23.386501 18.913853 -4.5091677 -1.7392212 4.759801 8.196606 13.206945 4.9267173 10.01739 -3.7221963 20.576958 -0.54509634 -22.282085 -0.28331986 22.118385 0.80191356 -18.073853 -18.020077 12.066004 -0.025063083 -29.7864 11.785702 -9.713407 0.6488771 32.445545 5.368373 -1.8534899 -6.585115 -7.456341 -4.0755606 8.81795 0.9976745 2.7631636 4.2131295 11.64023 -24.830856 3.9423609 0.6102414 5.4329944 1.2525003 4.4943976 -17.766382 18.64941 0.44895905 -5.890264 22.964344 13.306372 4.6360765 14.618345 0.69689775 -1.705388 2.6282566 -3.2431936 -10.859101 9.80697 -14.429562 -18.904238 -15.5371065 -20.270992 1.189248 10.9498205 -12.757858 8.730955 -5.840569 12.510252 21.006018 9.894323 -7.9847293 -2.7404184 -4.763268 -7.772609 -1.6347654 -3.7018352 -7.111331 -0.6381455 -22.327631 -12.126077 -1.1031895 -5.4724455 4.6329775 13.806 2.365249 -14.8372555 13.58709 7.1104374 26.618937 15.763606 -5.5868196 -7.5217066 -4.805719 17.552229 -4.2838764 -10.645712 -32.27135 5.9114785 -13.743823 -20.837366 4.2523375 -10.866 0.6893393 -0.62213683 4.88382 8.601064 10.771811 0.6088635 -7.765156 12.183645 28.116371 16.20208 -2.4080074 6.472446 20.839401 -0.34295642 -10.5300255 -22.10399 -6.041473 -14.057194 15.595739 10.586436 1.4772248 13.909845 -4.150534 11.116226 7.168274 10.500648 13.274584 14.591651 -5.5458274 15.541035 -9.343183 2.7685356 12.747289 8.310534 5.6841536	ToTo-3(4+) is the tetracation of ToTo-3 dye. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion, a quinolinium ion and an iminium ion.
24848186	1.6974274 3.0391262 1.625659 -1.3657 -1.1112399 -2.9735315 0.1540128 3.0314367 -0.34485197 2.699872 3.390004 -1.6849443 -0.029682279 -0.2175703 -0.17325108 -2.2502165 -0.14696437 -0.021789633 -3.1280186 2.4799907 -4.482942 -3.551191 -4.6378756 -2.5573132 -2.723285 2.6227493 0.3104351 2.2439988 -1.4543415 -2.5617292 -1.9177136 -2.5928366 1.1292756 2.003342 2.6309936 1.3052806 1.1855644 2.6264708 -0.38905224 2.6182249 -3.4597735 -1.6021783 -0.16114579 -0.5646939 -2.2126164 2.0900726 2.3838563 -1.2916523 -2.061067 -0.511776 4.462341 -0.788133 2.607396 2.2444105 3.4740784 -0.24603027 1.0207438 -0.6544814 -2.3255856 -0.7366295 0.95422065 -1.3016828 0.97755283 1.9409213 0.3487491 1.2657455 0.81445056 -0.77916986 1.7006813 -0.31043676 1.3657867 1.6443131 -3.6721487 -0.12363444 -1.3832921 -0.55239743 -1.7518526 -0.13569096 0.35876262 1.166935 -0.9715987 -2.7007306 -0.8783906 -0.3407405 -0.2651487 -1.3874512 1.3124192 2.2989001 1.4371685 1.1620145 -0.7503018 0.16459861 0.462358 -0.23371847 -1.8236259 1.4918076 2.913589 -1.1237334 0.87064266 -0.0013538748 3.1729064 0.8267471 -2.798327 -1.6772555 -2.531434 -1.2786504 -0.087393366 -0.45281363 2.0531974 2.484141 -2.3421957 -1.2291268 -1.3464105 1.0215194 2.763206 0.63823056 0.66176486 -2.0632114 1.4512082 1.1312385 3.6593163 -0.75492257 -4.528323 -0.25208881 -0.1410594 -2.9488895 2.9043207 3.009699 0.22719106 1.7079307 2.612025 -0.39224946 -2.564004 1.6046605 2.916572 0.7812386 3.076943 -0.69646 5.37344 0.10261494 -0.19739756 0.34883004 0.12438871 2.9457054 3.4926763 -4.215638 -0.023909956 3.860481 -1.3336325 1.3206186 1.9928087 0.65112746 -4.243113 -1.7808714 0.11285579 1.7391412 4.2741814 2.4460208 2.0011137 0.18562654 -2.6821938 1.6803154 -2.583876 -1.8333868 1.4117477 -3.4748907 2.9218578 1.5734096 -3.1704774 0.62647665 0.8920458 1.9874647 1.3885499 -0.38837966 -0.020143606 -1.1705738 3.6886454 2.3550696 0.90032053 -2.7355595 0.9946128 -0.10682187 -1.7704116 -0.11692543 0.842671 -0.3415999 -0.35292315 0.7952865 1.3687339 1.1434577 2.407433 4.941725 0.34647447 0.28057572 -2.8532624 1.52003 1.918768 0.36212277 -0.8173052 -1.1850356 -3.8653064 -1.7984645 3.537495 4.016516 -0.14149946 -0.43570924 0.28044182 1.6409295 2.2486577 3.4545803 -0.6409852 0.32494217 -0.16969235 -0.8868741 0.74262244 -1.126072 -2.531562 0.42305648 3.2252345 0.9680549 0.02059789 -0.9784077 -1.8209157 2.635839 -3.1562998 -2.2152143 0.33141783 0.37463516 -1.8598932 -0.13271911 -0.784271 1.8454385 -1.3284113 0.48298633 1.2912953 -1.0698209 3.0959902 -1.5284526 -0.0030225217 0.8331852 2.203492 -0.37532294 -1.1104198 -1.2611545 3.1201286 -1.3195499 -0.38437018 1.3075621 -0.9820663 -0.0034187436 2.591769 1.0961463 1.2667712 1.5351698 -0.21167056 0.06941979 1.2040094 -3.2710283 0.04720188 -0.5866586 1.4606322 -0.85580206 0.47051424 -1.3709635 0.8870101 0.100436985 0.6305706 -0.73783886 2.528263 -1.0798454 -0.44535562 1.7014432 3.1582682 0.46441966 3.2156818 0.23625386 1.4584721 -2.296783 -1.532797 0.1818524 0.522962 -2.3658652 -3.0695481 -1.545922 3.8352087 -2.2996216 0.5954484 -0.43822917 0.808871 -0.06354028 4.5018396 -0.5059347 1.5381074 -2.8404813 0.008931845 -2.0208728 -1.5134721 1.2681057 3.4841204 1.0763903	Glyphosate(1-) is an organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups as well as protonation of the amino group of glyphosate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a glyphosate. It is a conjugate acid of a glyphosate(2-).
70678740	6.1548314 24.130009 9.609436 -15.555446 7.523805 -39.555824 -0.1400777 14.220986 6.0651493 11.209352 11.691158 -25.776354 -11.844511 5.4252725 2.0165217 -10.57923 2.099641 1.7019651 -50.979473 14.060362 -24.14223 -29.93167 -13.775208 -33.28633 -21.051258 23.326612 4.7441044 23.57922 -9.869467 -18.989368 3.335873 -11.144599 2.2974503 25.137299 38.892014 11.6214285 -14.703738 42.093098 -4.1376734 16.007446 -23.456518 -16.32068 -6.203257 -6.2626305 -27.689613 1.7318451 -5.0813193 14.464454 -4.7665095 37.53546 28.90582 4.5212097 25.938354 11.972189 34.240326 -16.38416 -0.9679302 8.745427 -7.21048 -10.058019 4.7139363 -34.07515 6.9063544 34.4076 5.4599795 1.627948 3.6228328 2.878539 4.4547544 -15.12132 -0.2684202 2.4533513 -23.42065 19.730656 -2.9144197 -4.7842636 -24.30846 25.828775 1.5549986 5.9546022 -24.83268 -17.333502 -5.513309 16.568851 8.1848345 -2.9362175 24.07503 11.801655 35.07579 -15.708022 4.211671 10.751151 11.059278 -0.2678578 -1.2223268 -5.034183 19.33338 2.722403 14.142578 12.466757 25.32345 13.448832 -28.939896 -2.4481306 -5.7763553 12.091406 4.1058164 6.8896 11.774526 25.49944 -22.827887 18.014063 -10.821614 -4.174745 24.329514 -13.156722 -8.409239 12.735707 28.329714 28.87388 38.56363 10.813937 -37.180447 -5.2714734 14.28498 -54.28964 35.905136 35.320614 -12.995765 25.734694 24.448868 -7.827273 -22.694313 27.373014 44.273014 -0.70838666 20.835676 -0.5101986 46.83139 14.379776 -21.470741 2.3604357 5.873735 14.345602 52.952007 -38.301888 -18.957073 44.852108 -33.698643 6.1450615 23.407394 6.2162914 -28.574242 8.624412 -11.805362 16.458452 38.509117 35.45423 53.999332 -8.213889 -41.457005 8.322046 -26.266119 -15.397983 23.336792 -2.573592 49.692596 26.617744 -25.673035 13.730119 21.496428 36.12679 7.3199425 -2.8000817 -8.228464 -0.6228938 44.252735 25.68493 -26.387125 -28.06882 -12.049503 6.228321 -22.779291 2.5277624 16.485197 3.5364838 4.930116 -10.22925 14.695638 16.532955 13.831972 36.19351 -2.7088275 4.751729 -2.4012668 12.485744 3.3168797 16.164497 8.378225 3.744848 -15.487489 -5.428501 16.27935 24.410728 13.031836 -13.953166 -1.676657 3.4997792 4.153118 15.923449 -4.201686 -5.389063 -0.43974605 -19.865137 -8.961345 8.515165 -19.354696 0.39637256 28.47253 -16.33643 -11.518341 5.190281 -10.2060795 20.569553 -40.64941 -12.736058 -22.401701 1.3403505 -6.949829 19.17649 0.81373346 8.542303 -10.2395 -5.030525 -1.7321737 0.78896046 40.42275 -0.47363195 -22.214329 -3.006894 -6.238829 -10.177298 5.0098057 -8.60667 23.093082 10.241715 5.2001376 -15.17487 -8.7733555 11.1357565 15.789232 1.1446679 -9.147338 13.9953575 12.396478 8.212436 9.496566 -36.56514 -22.656055 -1.6933842 -5.55704 -16.8482 3.4806266 -9.868294 18.169573 -5.3938217 10.1132965 -9.324689 27.379896 -9.6865 -10.538526 -4.218911 5.097181 0.6078109 23.492386 42.83413 -11.070171 -23.93612 24.559517 -0.110351585 -2.882552 -11.835083 -8.341571 -6.9053693 32.156517 -3.938023 -2.8595202 -10.164963 24.80359 13.984168 22.073711 -2.8967228 34.85429 -3.6854188 12.310447 -33.20932 5.686499 -4.5627613 21.18441 16.547634	Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/26:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group linked at the 6-position to the mannose residue and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. Major species at pH 7.3. It is an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/26:0) and an inositol phosphomannosylinositol-1-phosphodihydroceramide(2-).
135398746	5.642265 21.752264 1.9531146 -5.7020197 6.967711 -25.234436 -2.9612057 14.6103325 5.3139787 12.671175 14.748012 -13.707376 -0.13183552 11.669864 7.658718 -7.6785035 8.636477 -1.3962445 -33.61753 16.321356 -19.459085 -17.762518 -18.500454 -15.743774 -15.618756 5.1494703 3.7637029 16.854187 -6.809634 -13.951747 -0.9248109 1.8436 5.711755 16.562626 17.898125 8.062994 4.8156 16.023228 0.9170736 2.1800766 -12.895843 3.5627992 -3.936496 -7.6152906 -17.595055 0.28357846 10.725697 -2.0150034 -2.3371167 8.70082 20.166464 -0.86197543 11.674318 10.644649 16.474796 -3.263731 1.2397734 -2.4234354 -9.117857 -13.143902 3.8894887 -10.408114 11.312512 15.088386 -7.7801075 0.09783505 5.2160587 2.753194 3.4198775 5.168775 1.0372522 9.34831 -20.538109 7.962247 -1.2075094 1.4800515 -19.934032 9.612646 7.369866 7.9803886 -6.662647 -10.802446 -0.7281131 8.138403 1.5887036 -2.7130806 11.408508 6.102421 16.624495 -10.390574 -6.077152 -5.210657 5.601948 5.405458 -5.915626 0.18374015 14.902803 -3.6731462 3.230729 2.2825944 9.491123 5.4811473 -12.613004 -2.512754 2.3326015 -3.5101218 0.7921552 -1.4045078 6.5854673 20.856974 -18.00628 -5.654157 -11.692558 -3.1481688 14.424982 -4.0063467 -1.4503396 1.1918125 11.442467 13.760645 15.268314 -2.7756283 -25.938557 -0.7697417 12.43085 -20.771576 29.081404 14.400109 -4.3048143 20.238504 12.132539 2.3335814 -19.584377 19.166327 27.903185 1.3073314 6.548521 -1.8100052 24.782295 17.530535 -1.4830096 -5.1573486 4.694446 16.989008 28.894848 -21.434847 -7.259798 25.489187 -24.292734 4.5194526 18.748283 -1.3778768 -24.309217 4.26829 -8.796273 5.02137 20.31701 19.309492 20.69794 -14.863179 -11.867888 0.37018916 -23.636093 -8.591497 8.391026 -13.023607 33.241604 11.654756 -15.00944 -4.682495 5.3229294 9.78186 15.188506 -6.589096 3.2115102 -6.9111834 23.700193 8.5466175 -1.8116716 -1.0526276 3.6161132 -3.7000368 -8.002466 -3.1174161 15.453839 1.1970894 -3.347935 -3.86643 1.0222771 -3.4683537 18.534683 8.86427 5.060467 -5.5010123 -6.530213 6.499325 3.5843964 -5.0788193 -4.1998796 -3.231121 -6.277068 -13.465475 12.512161 15.978445 2.4538395 4.7693367 2.5601606 -4.5119786 13.582354 14.211688 5.029942 6.998992 0.27718598 6.3293467 3.3345795 13.624861 -6.1479473 10.492403 10.954078 -1.4739063 -1.7873307 -12.217778 -8.669503 6.3637314 -16.146097 -10.950204 -2.8453956 0.9908648 2.9056756 -4.5578237 1.0393248 15.199378 -5.9370494 -5.072743 -2.1818562 2.1708264 13.940706 -2.9929194 -2.1363554 -5.30792 7.0772796 -2.0582225 -3.2067707 -4.4134665 10.65373 -3.3981707 2.338323 -8.417603 -4.2519245 -1.0387664 13.690429 10.095776 6.6202936 0.37181884 -4.404635 8.973155 4.433537 -20.659536 -3.4468927 -4.3546295 -4.385393 -9.549324 -6.581526 -0.48648724 3.7530897 -4.984585 8.452432 4.48121 8.147029 -4.0964622 1.1267582 6.9287806 13.136818 -0.09465051 24.198767 2.0405424 -1.7769159 -10.825843 -1.291511 2.297912 0.7678382 -8.612296 -8.759521 3.3491604 11.865851 -12.005175 1.3078529 -5.459659 8.699349 -6.2843437 13.874106 -5.415247 15.584352 -6.050661 2.4009266 -17.664362 -2.4438157 8.890046 6.6600804 6.0338926	5-hydroxythiophene-2-carbonyl-CoA is an acyl-CoA that is the S-(5-hydroxythiophene-2-carbonyl) derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a 5-hydroxythiophene-2-carbonyl-CoA(5-).
5459790	1.3592081 3.3467526 2.1273978 -3.5761921 -5.823063 -7.340644 0.3921844 2.2994945 -1.3593296 1.771979 3.7095466 -3.0865493 0.67546046 -3.2041657 -2.6423988 -2.9534433 -2.6852796 -0.42469352 -3.8722637 1.9722437 -5.964221 -6.0329022 -2.883136 -4.685886 -2.9559658 1.605418 2.9610507 2.2495315 -1.7157081 -4.9666567 -3.1738558 -5.7420716 0.3883796 2.8129432 2.3391201 2.402247 -0.42021224 2.6367989 0.34424216 8.745443 -3.8010914 -0.32402417 0.763085 0.0018784814 -2.7028382 2.1105733 0.6051918 0.46879077 -4.1807103 1.0776944 7.072933 0.7388052 1.2757638 3.4904485 4.454806 1.1334189 2.1658494 -0.74740726 -1.4949726 0.41132966 0.40889597 -1.1406572 0.34194866 1.0648134 -2.9836085 3.1732683 4.0188637 0.30614677 1.8460709 -0.3888296 3.040218 4.8242846 -4.5531425 -2.209812 -4.429704 -2.1709635 -3.950678 -1.952431 -0.8561264 3.0464902 -3.6760576 -5.6934557 -1.5218899 0.8728869 2.228232 -3.4665499 -1.6672617 4.7058115 -0.045513034 2.5116549 -0.9360144 -0.24051887 -1.8199241 3.1431556 -2.7097404 3.1003788 2.6054938 -2.0208614 -4.0904007 -1.032251 3.2974029 -1.5268312 -3.253978 -3.9655318 -1.9263327 -2.8580544 -2.4218824 -1.3334991 -0.7339289 2.0220509 -0.4558912 -3.0305164 -2.351981 1.1243616 3.28993 0.27567387 2.0384915 0.27061677 2.68602 1.3865839 2.3085794 -2.3500526 -3.0443506 -2.3832417 -0.28993893 -2.138258 4.972154 6.4177504 0.12711173 -0.3047769 4.1061473 0.25354 -5.1718426 2.5157964 3.7973225 1.260205 0.8412725 -1.5003058 7.3423824 -0.79995537 0.111975096 -0.56725705 -0.5358198 4.8827186 6.316663 -5.1187 0.06805429 2.5359018 2.1097279 0.5612029 -0.33399862 0.7930002 -4.3622613 -2.0611808 2.512193 0.80038154 5.6983476 0.81280476 1.7621279 -0.25193527 -5.726429 2.1742604 0.15720123 -3.8151748 0.16023956 -6.8448057 5.658446 2.004181 -4.2916865 1.6127291 -0.9542396 3.0505414 1.2800307 0.498541 0.6202636 -1.2341474 4.538267 4.9883785 0.035622798 -6.298929 4.1554723 -0.6045463 -4.809709 2.0358808 -0.22863114 -1.3813022 -4.016055 2.0107706 2.0413623 2.3103673 4.897923 5.8101892 2.602561 -0.90019286 -3.6219661 1.1369538 3.5800288 1.6611763 -0.7797 -2.5058982 -4.9806542 -0.10454155 2.0979812 4.413944 -0.39691222 -1.2597885 3.1704543 1.3181576 3.6581233 3.4144795 0.6869296 -1.2383679 -0.12329213 0.87001824 4.21282 0.40821782 -4.9874134 -1.9209019 2.4433088 1.7820706 1.1360099 1.594682 -3.2753885 2.2107363 -6.378635 -0.4736175 0.35420954 1.2051048 -3.8769672 1.7276931 0.5874442 3.8585534 -3.363688 -0.69683146 2.6442323 -1.4801522 2.5085404 -2.2528415 -0.79199123 0.016517513 3.0860028 -0.051509477 -1.799671 -1.1024386 2.6148462 -3.587753 -0.3499608 2.5906692 -2.6710432 -0.02442722 4.648402 2.5093591 -1.3189243 3.252954 -2.061106 0.5703489 2.8709488 -2.392204 1.9699947 -0.7273709 1.9033815 -3.5771375 0.53627926 -1.0966544 -1.5012263 1.8176899 0.72631294 0.6578332 4.0858808 -3.5043366 -0.37364462 1.4148884 3.199365 5.5047646 4.5370564 -0.08205187 2.3447402 -1.7746145 -3.2914703 -1.0245861 -2.2665594 -0.4307446 -1.913701 -1.0680072 3.8134744 -1.0646911 0.28034952 0.5271595 1.3160971 0.15620713 8.492901 0.109759256 3.3882 -4.4833503 -1.0455244 -3.6371808 -1.830798 -0.104876 5.45753 1.2671196	3-oxalomalate(3-) is a tricarboxylic acid trianion that is the conjugate base of 3-oxalomalic acid. It is a conjugate base of a 3-oxalomalic acid.
195713	-1.7795976 7.3805633 -1.6165841 -3.125693 -1.8487836 -14.520906 -3.2747858 2.572741 6.183766 1.2675204 5.947194 -9.317102 -1.8451515 13.236421 6.4828987 -2.5655484 7.4068003 -0.72636586 -20.661804 6.857251 -3.430847 -11.592189 -2.446215 -7.6576276 -2.8005176 -0.6648129 -0.058142256 11.173887 -1.9840382 -6.609751 0.08845821 -0.7273012 4.5410466 7.273406 8.289477 4.934313 -2.355176 5.729088 2.6964972 -1.9763699 -4.1918054 3.8599567 -1.008185 -9.325644 0.39192474 -2.74247 6.569853 -0.971424 2.0856874 12.920208 9.420898 -1.9872837 5.846536 6.5830765 4.586971 1.8643413 -6.521563 -2.1916578 -3.6885817 -1.1810361 -1.9980088 -3.24949 -3.304937 3.5585093 -5.731687 0.27469987 3.4778454 5.3755608 -3.0482705 2.970058 4.425919 2.252084 -4.8924065 1.5901155 -1.6997567 -7.105704 -14.255853 14.345547 9.509914 10.648996 -3.53173 -7.6608963 -1.732448 3.2008176 2.1162336 -1.5429982 3.2405531 -2.5207086 11.865033 -6.574637 -2.8809488 -5.522395 -1.7238731 1.9436446 0.1474038 0.06261015 7.3162117 1.8933982 -3.607821 -1.0407817 2.204147 -8.365147 -13.050747 -2.3763509 8.785225 1.9880462 -0.84712833 -4.4060726 2.2177296 1.0932412 -6.1770315 -0.6549134 -1.6207265 -2.2337658 12.518412 -6.376308 -0.06709176 0.53883773 7.1748304 9.54376 8.071309 0.34039924 -9.445467 -4.404264 9.95755 -14.822365 13.004596 7.766396 -6.977393 6.179282 3.7558196 2.11253 -13.157585 5.2661037 19.669197 7.8572445 1.5313764 -3.2841537 10.275946 15.219245 -7.3493385 -2.5229242 -3.8903089 5.6875644 17.258575 -10.326762 -6.642681 6.4952426 -10.610934 1.8726221 12.4084215 -1.9577755 -19.63623 4.4494023 -1.6164826 3.9116158 13.073354 5.0894766 6.3686233 -10.1656885 -9.785815 2.265035 -6.705771 -3.1535132 8.605445 -4.8706794 20.861773 8.341773 -6.9244013 -4.2894826 3.1326857 5.9368806 8.797741 -2.5486505 -0.37465686 -1.7582887 9.645388 6.768935 -4.1192255 3.6082554 0.18649971 -0.8169536 -12.531293 -3.8367124 2.7742414 -3.6632156 -6.1307764 2.5849097 -0.293535 -0.25676826 6.7564936 3.6104817 3.2186153 2.147929 -5.864224 -0.0760022 4.882428 -2.7487047 -0.44269285 0.06516046 0.6801886 -9.286604 4.161702 8.635606 1.6334567 1.3462578 -2.0942996 -3.2565753 5.454803 4.5151925 0.52532583 7.186808 -1.8727099 -0.31317464 2.1662128 3.903542 -0.84844744 3.6283119 3.1729531 -4.3396893 0.35666668 -7.4147644 -5.640727 2.8654246 -7.7644196 -4.9939933 3.4586284 -2.3340433 4.084532 -4.6295514 4.836088 10.572657 4.2149253 -3.3217654 -3.3695226 0.9477216 3.4852993 -0.2509492 -3.2009034 -5.5221624 -2.2380261 -7.203166 -6.326239 0.010309944 4.0495424 -3.3542442 5.318377 -2.974017 -3.5314453 -0.7997091 3.7803352 6.977737 0.777547 0.891124 0.045986548 2.6440558 2.827088 -10.112529 -0.66357505 -4.6160064 -2.5801232 -8.572737 -4.806719 3.3237185 -5.5107374 -0.6148646 3.5558376 3.2311554 2.9786246 2.7700493 2.8206065 -1.3686945 1.8898621 11.634346 14.424201 3.5832863 3.4141507 0.8552927 4.5278955 0.21483748 -9.548516 -8.693692 -5.040154 6.511284 9.599367 -8.464704 0.618178 -2.8349166 12.236173 2.881091 2.3377967 -0.4335488 14.548295 -3.384628 3.9094913 -12.099362 2.7680771 -2.8046956 4.3531265 7.401506	1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-glucopyranoside is a monosaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone, an acetate ester, a monosaccharide derivative and a beta-D-glucoside. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.
2724684	-0.5470361 1.7000518 -2.7804947 -0.8838264 -0.25257665 -3.284495 -2.148454 1.0949925 -2.218566 3.1578906 1.7443099 -3.6678104 0.13887453 -2.2723176 0.25844216 -2.8776312 0.30302927 -1.7479588 -5.0362105 1.3721958 -0.6047023 -1.3574395 -1.4449145 -1.925781 -0.16186014 0.48268536 0.41681132 1.8091229 -0.76105535 -3.762468 -0.5210739 -0.30894735 0.3718355 3.0811265 2.0878375 0.52193415 -1.6825991 0.84350663 1.8085154 1.4279239 -1.9700036 1.8766875 -0.90894675 -0.9346916 -3.1652675 0.33648393 -0.41519237 0.13161904 -1.2662475 1.9617015 1.1926206 -0.33001432 0.4161307 1.2937298 0.7956158 0.41763976 -0.23661733 -1.6353774 -1.0560173 -2.2219884 1.6338401 -0.42982736 1.7252758 0.388817 -3.3985023 1.9358243 2.049658 1.1699084 -1.3036807 1.1189731 2.0867455 2.3623278 -4.1640143 -0.91526526 -1.3165776 -0.88757163 -1.3796626 -0.4204811 0.88662326 3.1675484 -1.5620041 -1.9047657 -3.5460749 2.6902797 1.8540713 -1.2918262 -0.6069289 0.52835125 0.62597024 0.48999035 -1.2376643 -0.013493491 -0.59670395 1.9102124 -0.43571192 -0.20110124 0.20280114 -2.3207166 -0.77207273 -0.40556785 1.7146761 -0.25922552 -1.5236564 -0.24919114 0.6002738 -0.9394994 0.42850566 -0.13532971 -0.48898885 1.6889687 -0.75420934 -0.0037880763 -2.0221307 0.08730833 2.2208276 -1.2888951 2.936004 1.9092714 -0.47325283 2.8414612 0.12056097 -1.0453706 0.077643104 0.9072163 -1.1030836 -1.6980385 3.309731 3.0014184 0.26393643 1.2322181 3.487854 -0.2295389 -2.5180857 2.8280966 1.4934946 -0.60707825 -1.0301914 1.0239425 4.716196 1.6848422 -0.39533815 -1.3384881 0.06193783 1.0685792 3.109341 -3.1177263 -2.3216789 2.8027627 -2.5220785 0.56885 0.7340108 0.22301991 -0.9415534 0.16894448 0.5709232 -0.089959264 3.0271566 1.2279757 1.9996493 -1.6570297 -2.802599 -1.2560387 -0.055526696 -1.4795343 1.0009756 -2.220179 4.1818485 2.461061 -2.250318 -0.06812851 -0.76027966 1.6234366 1.7158506 0.8308699 0.8531876 -1.0098526 2.5120091 2.8134003 -1.6083477 -2.8882818 1.484007 -1.4044791 -2.4260125 -0.2749948 1.3289543 0.8949718 -2.0730155 -0.38567114 0.9495465 0.7967947 4.0759315 2.3513296 0.5033396 -0.24763691 -1.90094 1.1295456 2.457244 1.1853043 1.5594302 0.32476723 -1.1884815 -1.7555656 -0.17838857 1.9254278 -0.7618477 -0.4545715 1.73686 0.61588264 0.8379506 1.6477709 -0.24987555 1.7016392 0.42003167 -0.9678583 3.1674454 1.1033171 -1.269875 0.27712297 0.8647499 0.87562007 0.6978652 -0.77995443 -1.8477421 1.1155341 -2.7792897 1.1564351 -1.787607 -0.91769516 -1.9989321 1.6832055 -0.1703506 1.3494905 -3.0298467 0.14445779 0.33307415 1.8916565 1.6941603 -0.37672058 -0.69362247 -1.3299007 1.5941356 1.2010907 -1.2317077 1.0051788 -1.3861101 -1.8836966 1.1431541 0.2727397 -0.7767319 0.30518374 2.988202 -0.56245345 -0.37307656 2.4993808 0.51738405 2.4337974 0.8535446 -2.2680528 0.7081456 -1.7090856 -0.084735274 -2.1421688 -0.988501 -0.36442176 0.554447 0.7725904 1.3494838 2.4999497 1.6962359 -0.45352447 -2.8624606 0.31532183 1.5609902 1.4875288 0.34345615 -0.55774355 -0.121305995 0.05103479 -0.3335809 -0.19627017 -0.5019703 -0.6958292 0.97335905 -1.4041232 1.062433 -2.0444963 0.20103963 0.3667245 0.3736649 -0.92535746 2.917605 -2.2755208 0.5455345 -0.93028593 -0.20346192 -3.131287 1.0469025 0.7753361 2.1107557 2.0761602	Guanidine acetate is an organic salt obtained by combining guanidine with one molar equivalent of acetic acid. It contains a guanidinium and an acetate.
10251290	7.1926413 8.189522 -3.3630793 -4.4185905 -4.1218953 -3.4326115 -9.156785 2.954036 -8.468359 5.8961535 9.798144 -7.8823624 1.3115926 7.7935543 1.4569061 0.0003311038 9.085329 1.9814506 -5.2485595 6.028916 -5.048326 0.043807812 -6.063548 -6.738099 -4.5384393 1.402645 1.4044567 13.497638 -3.3805885 -5.7281404 0.08588517 1.2665076 1.0299232 7.0504045 7.84101 0.6446098 2.9405026 1.5635493 0.43403035 1.1558067 -6.783635 2.361174 9.253485 -1.4690294 -2.5099003 1.9904675 6.2142086 -6.617663 -5.9611616 -0.4897771 7.5298266 -0.12634885 -1.5562503 0.85655284 -3.6099443 4.8404446 -2.6337554 3.2510228 -4.157648 -1.3713844 5.758355 -4.344125 -2.186346 8.364948 -3.0025523 2.9065263 -1.700799 3.4341292 2.5469031 -2.6045244 1.0137515 3.8538406 -2.89657 -3.3894992 -0.12560567 -3.7868772 -3.5309877 13.418292 7.7927704 8.762399 -4.7737117 -6.951827 -0.37767872 8.348186 3.17965 -6.214408 -2.6294103 -4.0175023 14.883816 -5.4727306 -0.16565503 -7.013513 -3.3737752 5.5082536 -3.7736168 7.3206167 -4.1750126 -4.2605634 -8.978602 2.1552768 0.117541954 -10.9922 -7.862118 -2.2982078 3.5203142 3.2068634 -5.036508 -6.4494405 -1.7963948 5.164162 -2.5634978 -0.5451349 -2.5586164 -2.847148 9.867863 -5.852643 0.045443624 2.1675932 4.0633707 9.984582 0.582294 -0.4233896 -3.885814 -2.3362966 8.802947 -8.927847 9.138393 6.420183 -0.0904811 5.1405106 2.2442913 1.203255 -15.780808 6.481612 10.404474 2.1969836 2.4583256 -3.8395476 5.2897716 6.4582434 -0.42647964 1.1557505 3.0508 7.0804844 6.594333 -7.11791 -8.364862 9.437432 -1.6426524 2.8946006 0.65903986 -2.8119307 -6.5099883 1.9496194 -0.12436783 -1.9429977 2.231495 2.3207922 5.118578 -7.8807354 -3.5987766 -0.73325515 -9.252314 -3.944967 -2.7200775 -6.8348804 13.173593 7.6296124 -2.103531 -4.21079 -4.4650054 0.7613908 5.4941807 -0.33348155 0.44744495 -0.72795 1.007966 2.9516568 -7.7547536 0.9655754 6.572522 -1.6626601 -9.995139 1.0204912 6.601125 0.50259936 -4.002243 1.499959 -5.301252 1.5849243 11.916898 2.5434606 7.4991755 -4.3947134 -4.9808397 1.2550306 6.9140887 -3.001459 0.55323 1.649512 5.4446135 -3.041905 3.053103 5.8216267 2.7230265 3.6170588 5.0071316 -3.326889 3.261834 6.7820816 1.4627872 1.9674397 0.68295074 0.6703975 10.454241 -0.3353824 -1.0861557 -7.3054385 -1.3898404 2.3909614 7.5800114 -5.307395 -7.590288 -6.402196 -4.922207 -1.9007213 -0.10482314 -1.4365097 -0.24359962 2.2722175 -2.4962082 3.3465972 3.4394798 -0.7493851 -0.56625324 2.2874587 -3.101714 0.5727769 -0.96954346 -5.9515195 -3.1322246 -7.982985 -8.846652 1.4722338 -7.0332665 -1.3618511 3.318691 3.2269485 -7.7041183 1.328793 7.133473 6.3688655 5.8182654 0.34880513 -4.11837 3.6609578 6.538356 -5.3209596 0.79179 -10.844012 -6.103797 -0.11801197 -7.297595 3.2634032 -8.143774 -2.5919518 0.56297076 -2.4945357 5.649354 5.568074 0.29113722 0.12981237 0.61288846 10.636638 8.343603 -5.072777 -3.7415075 0.6560541 -6.4434433 -5.578629 -11.4102545 -4.705761 -5.6409764 4.056126 0.51584834 -5.2593827 0.26836944 -3.5433688 4.0765796 2.4884787 3.573503 -1.5850625 5.2840557 0.3503026 -0.39761525 -7.620027 0.92177343 -1.3343606 0.11135858 5.9147706	1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine maleate is a maleate salt obtained by reaction of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine with one equivalent of maleic acid. A potent dopamine re-uptake inhibitor with a behavioral profile different from that of PCP and similar to that of cocaine. It has a role as a dopamine uptake inhibitor. It contains a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+).
53239791	0.47545725 26.815609 4.01898 -39.68769 2.2493417 -46.87187 -9.595772 20.245249 -14.265368 8.037493 17.48212 -29.306995 -1.9840672 -12.655219 -5.4084134 -21.652224 7.3345127 -3.6988115 -40.0294 25.635784 -34.14626 -30.264853 -22.929287 -37.580795 -15.489908 14.4514265 24.412395 23.747595 -17.159739 -33.56346 1.9270782 -17.42718 5.1706533 34.50929 19.078144 20.97523 -2.0412161 30.42844 1.572334 38.27644 -22.607954 -2.0745425 -0.26968414 -3.8264046 -42.770985 -3.7751603 3.042282 10.271525 -15.043223 34.496506 29.514149 10.435047 9.577821 19.303307 24.234936 -2.9953861 18.741257 9.434798 -7.1388397 -12.8004465 2.1354766 -16.447563 27.292526 20.236938 -22.845436 17.02153 18.32367 11.830714 1.06699 4.054711 3.47488 29.045536 -34.740784 6.639722 -15.553394 -6.1947284 -26.274523 7.2469625 8.743477 32.283115 -38.217976 -28.228676 -16.612709 28.953043 23.514734 -21.819208 5.3118668 17.319162 36.144955 -4.295309 -3.5249891 -0.15254629 -8.793815 26.04061 -5.356383 4.1911607 5.094659 -5.7442703 -20.711231 9.508778 14.341474 5.4797177 -29.19044 -18.638773 6.695091 -8.627226 -16.069803 -8.116977 -3.0605955 33.164364 -30.603962 -14.550901 -21.061655 6.9506083 21.51546 -20.740253 5.960538 22.452385 11.380088 31.623724 18.375908 -1.2958056 -27.16881 -4.707198 25.426027 -44.165344 49.777935 45.30845 -8.093992 20.863943 42.670322 6.182539 -34.193565 37.33983 40.745255 -5.757615 -8.328396 -6.6102953 58.725937 10.144465 -8.938229 -13.634978 14.070809 31.996159 46.46684 -48.78869 -15.328371 32.90045 -36.999836 3.234177 21.948841 -3.940699 -23.880653 12.945563 -7.9258385 1.3830132 41.123672 20.454775 39.717606 -21.957024 -51.690014 -1.3824375 -26.14319 -28.119495 12.59656 -31.758436 62.033028 20.776255 -28.937033 -0.54556996 -10.712125 20.48038 18.409805 2.3062549 0.15052462 -18.069027 49.446644 44.09129 -50.223633 -47.145695 26.889256 -5.441131 -27.79373 19.44037 29.152924 15.338591 -12.293036 3.584554 11.5573 25.495905 40.771164 26.913025 8.895583 -19.156477 -18.10847 5.3523383 19.53852 17.30992 9.339157 -5.4232845 -17.860031 -21.598675 14.1357765 30.760052 -1.5611382 -10.217505 20.373213 18.10311 19.130198 27.647673 7.314628 5.169118 0.5648742 -11.93524 14.5128 17.90798 -36.43575 -6.72287 15.571122 0.6430038 8.324733 10.455329 -23.90279 12.811184 -40.81352 -2.3540516 -9.717471 12.780583 -26.32283 19.377533 -1.2565469 10.294707 -32.766953 -14.7428465 10.475628 16.54368 24.397661 1.2544838 -11.147122 1.4704988 13.598528 -1.9313049 -11.677128 -4.1140404 11.394429 -19.428288 1.0353152 -5.7207108 -24.493984 11.714864 39.652508 18.386683 -1.5726515 14.493886 -13.271904 5.1193376 36.770546 -24.085503 6.958234 -11.510878 1.0164893 -31.625757 -8.177197 2.6606817 2.9243574 -2.8419971 13.570396 18.28371 33.02971 -15.805003 -9.503102 4.261302 16.280752 25.850784 43.158813 -2.9291897 -9.741643 -1.0466269 -12.513538 -2.1140337 -28.707232 -5.107562 -3.1976695 9.947993 33.16188 -8.039011 1.1530529 2.439974 25.315016 -10.468238 46.51748 -12.258957 38.064487 -11.546196 -4.8262887 -43.779816 8.043978 -2.4183567 24.404146 21.929104	Gly-Aic-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
2724794	-0.63242245 0.9374168 -1.2075382 0.008984983 -1.1873745 -2.6696465 -0.72383046 0.4782499 2.5680978 1.2686642 0.098006554 -1.346887 -1.3561637 2.8146703 0.19602816 0.91900337 2.3498855 -0.69062096 -5.4423456 2.1571283 -0.92339736 -4.1479993 -2.6888664 -0.9088243 -2.1132915 0.07155873 0.050662532 3.1080296 1.1373272 -0.73031765 1.7999222 -1.609792 1.8661711 2.4593675 3.3862958 1.0759871 -0.69346124 0.96859396 -0.9876998 -0.48819458 -3.2819488 1.0941072 0.87315804 0.29388753 -0.25662452 -1.0574836 1.6314669 0.2972912 -0.99863577 3.573632 1.9916502 -1.1020739 2.4310405 0.70310235 1.478152 0.7654012 -1.2844715 1.6355335 -0.6856272 -0.03436016 1.2667669 -1.9341786 -0.5915029 1.993041 -0.9045994 -0.75793636 2.2029612 2.448861 0.23089287 -1.9411857 -0.43392372 0.4794648 -1.3162913 0.4749916 1.250518 -1.500028 -3.1394057 4.0817986 1.473819 0.7441767 -1.2545062 -2.0109599 0.75975215 0.75041276 0.28866774 -1.2161298 2.0408483 -0.89521927 3.1692052 -1.6614608 -0.16674806 -0.61636406 -0.3205951 -0.19651605 -2.3227937 0.13229287 1.4404106 0.5798171 -0.48544252 -1.6681172 1.324297 -1.2372493 -3.701717 -1.3410051 3.9350085 0.8265719 -0.70842737 0.03551764 0.13414216 1.0146418 -1.8002522 -0.19114363 0.85437775 -0.60333574 4.1696367 -2.0443795 -1.1903998 0.83177155 2.8714807 1.4914656 1.3671167 -0.06688465 -2.648437 -1.7263385 1.97159 -3.8930457 2.8691988 2.5512757 -2.5583315 1.7318099 -0.2072476 1.7525082 -3.2418995 1.5206697 5.038409 1.7883375 2.7576704 -0.24982353 2.6185231 3.4728093 -0.16455752 -0.14153878 -0.28476393 1.2996302 2.4503503 -0.85051394 -1.4689708 2.41498 -2.800326 -0.84238774 1.6935081 0.30460295 -3.5905387 0.45424193 0.091648996 0.4090721 4.7912517 0.5080485 2.402459 -1.9117389 -3.599797 0.06017497 -2.085218 -0.49991953 0.2772709 -0.946022 5.5415215 1.8013685 -2.6682699 -2.2867522 1.0971341 2.199224 2.5518665 -0.6109581 -1.3303103 -0.55369246 2.0237591 2.3493848 -0.48155555 1.9327595 -1.8681962 0.041775554 -3.6292167 -0.009048447 0.38828886 -0.46351948 1.547608 -1.2153059 0.83506554 -0.48883078 1.6832196 0.8587676 1.024013 0.8429712 -0.30572504 1.7487619 1.5693154 0.3004685 0.29276738 0.44029117 -0.3826142 -0.78948724 1.0706669 3.2963772 1.0864581 0.8082913 0.32839087 -0.9522182 0.59746766 1.4086112 1.7400701 -0.16199702 -0.55553436 -1.0723746 -0.3158626 1.9014671 0.18863669 -0.544444 -0.40515184 -1.2126024 0.6085365 -2.1469862 -1.8084054 1.7181078 -0.5407484 -2.3031945 -0.76341337 0.5136934 0.2681159 -1.6719372 0.9341509 0.1493963 1.5904382 1.4038893 -1.006619 0.1838527 1.1621261 0.45016864 -1.4542699 -1.3697711 -1.8448396 -2.1107104 -2.1870291 1.038685 2.1154227 -0.280759 0.7157113 0.18202677 -1.4547179 -1.5015688 2.2623718 1.3142924 -1.2894707 2.0525022 -0.24435784 1.2080975 1.4191891 -2.6822662 -1.1798851 0.6123675 -2.1331136 -1.6510811 -0.38399363 0.7793781 -1.3260096 -1.1192973 0.7290832 0.38962662 1.6082385 1.2832279 0.7067903 -0.5069709 0.0028438717 0.5521292 3.6071026 1.132883 0.33513194 -0.43376255 -0.015880696 0.79615104 -2.0010939 -1.3809549 0.06975472 2.039873 1.8306727 -3.0580463 -2.1565266 -1.3795067 2.6458752 0.82079464 -0.074096106 -2.0742238 4.564953 -0.4583692 0.18020278 -4.7099714 0.76961863 -1.7484081 0.42158508 1.9653273	L-threonolactone is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3R,4S-diastereomer). It has a role as a metabolite. It is a butan-4-olide and a diol. It is an enantiomer of a D-threonolactone.
129011075	-0.07350089 1.7886361 1.2893082 -4.344687 0.020535845 -4.7743926 -0.35859486 2.2258806 -1.9208807 2.8701801 3.1849842 -3.5062268 0.01827396 -3.2116575 -1.0098445 -3.0581243 -1.5465407 -0.7426472 -3.479855 1.6663097 -4.879402 -4.600683 -3.1566882 -5.4845047 -0.73171884 2.6751368 3.5128932 3.1460893 -1.18838 -4.2020082 -0.90363425 -4.259116 -0.5877161 3.5729384 2.6472797 2.8306532 -0.7634454 4.735738 0.5281802 4.897587 -2.0251656 -2.3896036 -0.43135902 -0.32596147 -3.9368644 1.059691 -0.11242131 1.1503346 -1.7653745 3.8863757 4.434853 0.6033772 2.9291055 2.7889175 3.2531965 -1.8466439 2.8162632 -0.05612696 -0.6635048 -1.1330184 0.96910954 -2.0631657 2.5651276 2.3303492 -1.4755654 1.6504846 2.328914 -0.48287186 1.1569738 -0.313807 0.8149796 1.6923472 -4.053333 0.43218178 -2.7361581 -0.4341558 -2.8518744 0.025534168 0.39022094 2.1036057 -4.340691 -3.3982594 -1.7601136 2.6131146 2.7321897 -2.684812 1.0256059 2.4990766 2.1916084 0.94800955 -0.71385944 2.431819 0.109721914 2.2996545 -1.7143356 0.68375355 1.0039896 -0.7437999 -0.40350217 0.10684341 2.4644022 1.3113475 -2.3185706 -2.1680977 -2.4000351 -0.40643454 -1.5869766 -0.84014195 0.27673522 3.7557979 -3.43187 -0.7591027 -3.9579136 0.78652805 2.5774634 -1.6152065 1.1943941 1.7809782 1.6303259 3.3451471 3.8880293 0.015370786 -2.7202423 -1.2155354 0.16298729 -4.197304 4.5615973 4.887322 -0.74151856 1.8203812 4.5439706 -0.31734997 -3.6334393 3.1282282 2.005832 -0.85222834 0.026349995 -0.5076351 8.758592 0.29993188 -1.3614067 -1.269862 0.76105815 4.998689 4.8353972 -6.3021154 0.319443 3.954811 -2.4533923 0.8553946 0.43573385 0.909152 -3.8253095 0.8519206 0.26952425 -0.04754473 4.8883967 3.0886245 4.5329614 -0.58708084 -5.8916106 0.94071764 -1.7973725 -3.8988967 2.2994509 -3.7327895 3.3121943 2.8060834 -4.6813664 2.5422504 0.101303235 3.4780736 1.217386 0.56584823 0.21686532 -1.4302943 6.2242785 4.593867 -3.5136533 -6.7762437 3.1742973 0.04935865 -2.2532806 1.6247491 2.2339358 0.9567469 -2.4256682 1.1735191 2.4158003 3.5779657 3.828498 6.069627 -0.7900816 -0.52430415 -3.1319466 1.2051846 1.5556005 2.2795725 1.8799509 -0.38508967 -3.999873 -0.8670603 1.6302066 3.8612323 -0.73562104 -1.6566964 2.0410855 1.3600388 1.6957638 2.6813684 -0.7608069 -0.22952351 0.3618609 -1.9749603 1.1423849 0.2627294 -3.803716 -1.280226 2.3170776 0.47455585 0.24864587 3.9796627 -2.4348092 2.4753573 -5.4765415 0.32651404 -1.0305558 2.0499923 -3.4069362 2.9681199 -1.3378234 1.7300222 -3.9637487 -2.5330162 3.1105137 0.5418478 3.2684038 -0.7452601 -0.829863 0.7422366 2.6641297 1.4891274 0.3519537 -2.0217636 2.0253265 -1.4525584 -0.5398151 0.3538802 -3.3884141 1.4591756 4.566912 1.1757723 0.18534163 1.9138442 -1.3321774 -0.46328354 3.6154768 -3.606424 0.76320744 -1.0582978 1.5302676 -3.612469 0.4623121 -1.659639 1.3422563 1.8210149 1.5844338 0.9607308 5.0635705 -1.8944502 -2.1409075 0.40034595 3.3088381 3.178833 3.6525369 -0.18216638 0.036258727 -1.024342 -0.537392 -1.1149654 -2.9037082 0.80917406 -0.82237935 -0.6272501 4.4996696 -0.24750897 0.24557762 0.68938243 2.5845785 -0.6976478 7.071491 0.5338633 2.4490144 -2.0029056 -0.50298786 -5.9692516 0.3241986 0.6905695 4.009586 2.1635313	(S)-6-acetamido-3-aminohexanoic acid zwitterion is a 6-acetamido-3-aminohexanoic acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (3S)-6-acetamido-3-aminohexanoic acid; major species at pH 7.3. It is a tautomer of a (S)-6-acetamido-3-aminohexanoic acid.
29075	2.6903987 2.4561188 1.3714907 -5.996034 1.1631517 -1.3346355 -2.8728242 5.465654 -5.742339 4.305323 4.540855 -6.3824263 2.0361662 -1.7146811 -1.6829106 -2.9560432 0.06726897 4.253106 -6.21742 -1.2452439 -4.558795 -1.660235 -0.12802054 -11.2718115 -2.2081928 5.6393027 0.13321854 7.214721 -5.109642 -3.5775723 1.0576911 -3.7540147 -1.2969466 4.6257668 6.0195537 4.2503147 -4.7154307 12.511912 -2.5379713 5.7153277 -1.4864866 -9.312354 0.15724799 -0.8824303 -7.062956 -0.89358807 -2.6474173 1.9642489 -0.6345426 5.3211303 5.5751715 2.568375 5.3781576 5.1197767 3.036839 -5.7879395 0.98016375 -0.29432228 1.2063953 -2.1190598 -1.6845526 -8.692287 -0.36168867 12.21241 6.8507204 0.4471833 -1.6391716 -2.2778435 3.5992608 -2.4023328 -0.025316238 -2.9794536 -3.008036 5.5064425 -1.2448881 0.80092716 -0.6704575 5.6250744 1.7917414 1.1338034 -5.906261 -0.6118856 1.0141866 6.6050377 1.6109488 0.09843486 2.2330642 1.6072803 10.110271 -5.169318 1.8616003 7.382093 5.2799897 -1.1374009 0.9338815 -1.94236 0.8479907 -0.9312833 5.260083 7.1314197 4.820261 4.172767 -4.196365 0.2557301 -8.410923 5.570371 2.3733585 1.2453853 3.8301306 7.227383 -3.4526317 5.2793283 -7.259892 -1.5726249 -0.6247412 -1.2024802 -2.1093323 2.3584027 5.771911 8.29501 9.558432 3.727244 -5.154346 -0.6675286 3.0543327 -12.0669 3.9503741 7.08248 1.1156626 4.1149035 8.977427 -8.031941 -3.5924397 3.1272874 4.9720864 -2.8802285 4.3850217 2.4928837 10.607794 -0.69741863 -6.5442147 1.3031056 0.6453277 3.7160466 8.63738 -11.956504 -4.785399 9.343658 -7.9765844 1.6816485 1.3988175 -0.1979477 -5.682533 3.6036248 -3.643516 2.5811498 3.1486545 9.673469 12.598923 -0.1744785 -7.1906667 2.6318023 -4.7402515 -6.25966 6.1567845 2.4594371 3.0910738 8.315469 -2.7659576 6.5032015 3.1349242 6.689488 -2.5225742 -0.25554028 -1.9575118 -0.56207746 11.360011 2.9284463 -9.9848995 -9.863722 1.281788 1.7123019 -2.3282645 0.97105503 7.4619265 3.377504 -3.2355537 -0.32799888 4.6386294 7.356242 2.2371082 10.536498 -3.505272 -0.44175303 -0.5507145 2.1203175 1.0903101 5.6500916 5.836072 2.16563 -5.960508 -1.0245453 3.438512 2.4204304 0.23194683 -7.8091674 0.5493505 -0.95520335 -0.46958053 0.24808384 -4.4165864 0.28838316 4.7262926 -8.662984 0.69230664 -2.263034 -5.4160514 -2.6056924 7.304258 -3.3704543 -3.0160553 6.3682523 -3.9556682 4.5332947 -16.307564 2.854669 -4.44605 -0.7923751 -5.7385426 6.171672 -0.6361691 0.47368938 -2.834301 -4.3358603 0.94419193 0.48509586 9.506727 0.22868302 -3.3224845 0.5984799 -0.93540287 -3.0484223 4.4535866 -2.6975024 1.9272418 3.9781413 2.6588526 -2.8316863 -3.5578592 7.019491 4.2073464 -0.8741307 -0.7429042 1.3491708 2.3481283 -2.967051 5.2235703 -7.173793 -6.3017316 -4.2108717 1.1209929 -3.8044095 -1.7225055 -5.275773 3.5301774 0.074179366 1.2832938 -6.223606 6.6288896 -1.2990774 -5.7000284 -4.25756 0.7390479 2.1780121 -1.1369852 8.05836 -2.8281586 -1.3173478 7.214992 -5.053472 -6.3728824 -1.719452 -4.109331 -2.0953674 6.5987806 2.9597359 0.79099745 -1.5209885 5.405976 5.719575 6.4131417 2.6571684 5.254719 1.4670736 3.2654881 -4.955044 5.5143986 -0.27129537 2.4136012 4.971286	Nonadec-1-ene is an unbranched nineteen-carbon alkene with one double bond between C-1 and C-2. It has a role as a plant metabolite and a bacterial metabolite.
5280445	-3.0017538 1.8633877 -1.519977 -3.1222517 0.8373426 -8.209465 -5.458429 3.677874 -0.43347362 1.1877816 7.7955685 -9.013377 0.8809866 11.980729 8.246778 -0.46072513 5.592649 0.47981995 -11.911358 4.885583 -4.3144913 -6.1427755 1.1702296 -5.9081197 3.5451305 -0.5846476 -1.4712182 7.0374227 -3.7840855 -2.2327833 -1.2050117 -1.3292055 4.772218 4.004643 0.059731305 4.04319 0.72537047 1.8864625 1.9438872 -2.1111228 -1.7983848 0.86629075 -1.122766 -7.0833883 2.5296025 -1.2375109 9.288047 -3.7179685 2.3011708 8.952403 6.428852 0.094527476 2.4275715 4.0393414 -2.157364 2.4959698 -7.7336283 -4.4704747 -3.068322 -0.9329529 -3.609321 -3.49328 -1.8153553 0.3849735 -0.35932913 -1.2705302 1.1912991 2.6853037 -2.0419111 5.2960377 4.944988 -1.5946246 -0.36857727 1.1700226 -3.305455 -5.1532598 -7.3569155 10.971928 8.045753 7.1342993 1.6829436 -4.649023 0.46236807 -0.1073938 1.2097507 -1.1304239 -0.013683103 -2.349427 10.035327 -4.4389434 -1.0202166 -7.7879043 -1.0168384 -0.61955285 2.4244497 0.68948084 1.2302055 0.7863978 -5.895302 0.64069796 -0.53842664 -7.630848 -7.7993007 -1.7886211 6.036649 1.2551531 -0.8442453 -3.8351967 2.6426096 -2.393255 -5.487752 -1.6533262 -1.6314625 -0.06834602 8.117125 -4.550605 0.9612787 -2.8592288 3.0338326 7.950111 4.495929 0.4331215 -5.6907053 -3.6931484 8.160083 -5.872217 3.989306 6.3028307 -5.208496 1.3728327 2.2307565 1.6853759 -7.4841657 -1.1524427 10.877604 6.5409446 -2.5941882 -4.400091 3.8310976 7.9301147 -3.4155767 -3.036664 -1.5285177 5.990878 11.043445 -6.0738997 -1.0263731 0.15747574 -6.675851 0.027746387 9.593273 -3.5316837 -14.59374 2.8207097 -5.200595 3.031599 5.987206 1.3202815 -1.5228903 -8.217689 -1.9125205 0.531978 -1.254764 -3.712618 10.550079 -3.4108815 11.297947 4.11086 -1.9259509 -5.1830583 -0.55873007 2.728989 6.6896496 -2.7229936 1.8899341 -0.86148274 4.709038 0.28724918 -3.9884586 4.4468827 4.771431 -3.0411434 -10.11863 -3.415828 3.6197789 -2.2576013 -6.144619 3.667797 -0.629529 2.3140757 6.051073 -1.0835216 0.3619817 0.9879472 -8.4517145 -0.7603699 4.0790586 -2.0472043 -2.782884 -2.7545772 1.5746138 -9.325474 1.8763117 2.8548822 -2.2771397 -0.86473316 -1.2316463 -2.5545352 4.94088 2.1330118 -2.0097766 6.847329 0.24698815 0.029444486 3.8816633 1.349644 -1.3747566 5.4083366 -1.6438252 -4.519364 1.5171424 -8.810502 -5.5744224 -3.1486502 -6.092636 -1.386549 7.7436895 -3.5990727 1.7617841 -6.30659 4.2665215 9.658289 3.4690788 -2.4418821 -5.1639767 -0.67383957 -2.190449 1.9058431 -0.048704028 -3.3109028 0.97612983 -6.7763987 -6.304961 -0.08272131 2.3648686 -2.3876536 3.7262604 -0.6997636 -2.9270935 1.9412981 1.7689091 6.921225 3.43343 1.2485534 -3.9542847 -0.6510882 2.9850307 -5.9612036 1.1138548 -7.3087444 0.57533 -5.435907 -5.7408504 5.1193967 -8.800513 -0.23281036 -0.7708724 0.57242286 1.1978025 6.0713944 4.5683823 -3.1376734 -0.93262 11.872694 9.230377 -2.0044584 4.824591 5.6495442 2.4253001 -1.1097856 -8.559523 -7.050674 -4.31679 6.434242 6.2350025 -5.053623 3.025581 -0.06909563 8.183314 2.5872927 0.20432821 0.62761575 6.237277 -1.710792 2.6824791 -3.7004519 3.0966015 -3.5149999 2.3598673 3.339168	Luteolin is a tetrahydroxyflavone in which the four hydroxy groups are located at positions 3', 4' 5 and 7. It is thought to play an important role in the human body as an antioxidant, a free radical scavenger, an inflammatory agent and an immune system modulator as well as being active against several cancers. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, a plant metabolite, a nephroprotective agent, an angiogenesis inhibitor, a c-Jun N-terminal kinase inhibitor, an antioxidant, an anti-inflammatory agent and an apoptosis inducer. It is a 3'-hydroxyflavonoid and a tetrahydroxyflavone. It is a conjugate acid of a 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate luteolin-7-olate(1-).
91828274	0.48132685 3.1874003 -0.0067490153 -1.6542797 -2.8817832 -4.322426 -0.445209 1.449847 -3.0360484 3.071848 2.5550654 -3.1284451 2.0064878 -1.1548808 0.17164028 -1.8793486 2.2364192 1.0667938 -4.7124486 2.777818 -0.82058865 -3.521126 -0.8282711 -5.1370153 -2.2090664 1.7002558 2.0185108 4.378261 -2.4093928 -3.9028478 -2.1313028 -2.2260368 0.3504909 3.2960422 3.2769942 4.2485843 -0.54629827 4.113107 1.1239357 5.483773 -1.7791903 -0.056379944 0.24545985 0.08268547 -3.9450026 1.8673291 0.41086197 0.3600288 -2.6016834 1.3382576 4.120575 1.9930149 1.7608858 3.55441 2.1421072 -0.037027545 -0.4192296 0.086811304 0.7744729 -1.5397782 0.62055916 -3.6497319 -0.0412085 3.8138142 -2.5418808 1.8041614 2.0222335 1.0609964 1.6405758 -1.7701055 3.180638 2.381176 -3.102501 -0.231123 -0.9486213 -1.2774863 -3.1812282 1.3296595 1.1372938 1.9588475 -2.2170374 -2.9192345 0.18420276 3.5083988 2.2652879 -2.1946497 -2.256429 1.4112507 2.2053156 -1.6706817 -0.025838487 1.0813452 2.2824516 2.3740418 -1.4585687 0.27696806 0.72829443 -2.1277587 -2.3618715 -0.6476041 2.1134012 -0.89456385 -3.2280786 -2.544211 -2.3456056 -0.21210352 -2.3443909 -0.094487585 0.7066947 3.172016 -0.47667578 -0.506339 -4.584417 -1.5233545 -0.40145278 0.123448685 -0.22486621 3.6579225 1.4051582 3.5238576 2.0100548 -0.22530246 -0.30040488 -1.2667887 1.8096683 -4.1111884 4.424207 5.1153774 -2.1610963 2.2867935 3.5014658 -0.8992732 -3.6049309 1.5164332 3.390591 -0.084291145 0.6002064 -0.12159175 7.370854 1.3561966 -0.35349602 0.14942762 -0.1859572 3.5767572 4.9271755 -6.7649813 -2.3270361 3.3594127 -0.9305065 0.536638 -0.005736381 -1.314106 -4.2661357 -0.11649984 0.8279953 1.3669271 3.56176 2.832948 5.118754 -1.2392132 -6.514663 2.3139246 -0.08284087 -2.200734 1.10702 -2.4425848 4.9065695 3.9024382 -3.1864147 1.0989485 -0.5337586 2.388651 2.332367 1.0234267 0.15468286 0.522496 5.790912 3.3920438 -2.0402803 -2.6099436 2.3423822 -1.464603 -4.4287896 0.9275936 2.3944426 1.0991148 -4.0192513 -0.20676145 1.024374 1.6702218 3.764589 3.802231 2.633287 -1.5303422 -0.643798 2.641041 4.4762826 1.7670876 1.8407526 -0.6736506 -3.6219478 -0.06851163 0.820661 2.21748 -0.508855 -2.1084716 2.5999281 -0.75131214 2.76327 1.2795984 1.043612 1.5496366 2.61411 -2.6353683 4.9853334 -1.4234039 -2.936551 -3.4155533 4.1496763 -0.6061713 -0.9408918 4.758968 -3.764729 2.8920767 -6.166661 1.7993162 -1.8962066 2.4046564 -2.7619553 1.7382894 2.0911891 1.7107282 -2.3222666 -2.0709805 0.74439967 0.11781962 2.9923549 -1.5848743 -3.8268502 -2.2264373 -0.1165553 0.2482255 -0.8649805 -0.23365596 0.2275922 -2.6158671 -1.0058677 0.20537959 -3.1641989 1.5209293 5.074115 1.1306844 -1.9861083 1.2184639 0.05160465 -1.2722495 4.518071 -1.4038045 -1.524553 -2.6250796 0.8953015 -4.7735057 -1.3152155 -2.0866911 -1.200734 0.7218454 3.6234617 -0.9523804 2.575561 -2.6927168 -2.5076444 1.6468415 2.2575762 3.266188 0.8630071 2.2159343 -1.8335112 -0.7216764 -0.679551 -1.8835859 -3.5142374 2.5631888 0.8889189 -0.7984465 1.3762376 0.556794 0.8570058 0.1753296 2.2597392 1.3175254 4.8106093 -1.4582213 1.692018 -1.0268158 0.49733937 -1.6057346 1.2642108 -0.12682968 3.641237 2.1632712	(4Z)-2-oxohept-4-enedioic acid is an oxo dicarboxylic acid that is (4Z)-hept-4-enedioic acid substituted at position 2 by an oxo group. It is an oxo dicarboxylic acid and an olefinic compound. It is a conjugate acid of a (4Z)-2-oxohept-4-enedioate. It is a tautomer of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioic acid.
91673	-0.05017444 5.061406 -1.7819151 -2.6280565 2.6707594 -4.629544 -11.432956 3.097987 -0.008452207 1.7222047 6.0182185 -5.7545776 -0.2322641 4.9631705 1.9683967 -0.13085264 2.732426 1.7557846 -11.837104 3.6696124 -5.192585 -3.4152083 -5.1363935 -4.2707853 -2.5681748 1.707842 -3.7540748 7.319932 0.29484728 -6.6856575 2.5737514 -3.2319708 4.571145 5.1844606 3.0424886 1.6987944 3.5753376 3.058451 0.94323295 -4.0060277 -6.270112 -0.09238778 4.3404417 -3.95096 -2.9996798 -3.3934884 4.9010577 -4.16504 -0.8592742 2.494899 4.3706365 -1.288199 7.8192687 2.8163521 0.28481707 3.3967197 -4.0524344 -1.5448351 -4.862303 -1.2749935 1.0769721 -3.4123387 1.1588236 8.598639 -0.8009407 -1.4595424 1.7326945 0.62914896 -0.0846496 2.0323117 -2.0176663 0.5272301 -0.9328311 -0.268017 0.09068814 1.507518 -0.8411435 6.4779224 6.5934176 5.8900723 2.634491 -0.60737 3.2959332 2.5400097 -2.3768754 -2.0796351 4.049638 0.0076445043 9.222591 -3.776825 -0.72964776 -4.362946 0.1512622 -1.3125689 -0.9399642 3.550089 -2.7924755 2.0579245 -4.199031 -0.70923513 0.3593542 -1.7988055 -5.8602495 -0.8299259 3.485695 2.9314327 1.760416 -1.9165615 -1.2941217 5.875828 -1.5720878 -3.8024495 -1.7192695 -4.7753916 8.190463 -3.0358748 1.8025817 3.786124 3.895928 5.306463 3.5866446 -3.1773837 -6.7595644 0.5412644 6.837229 -6.8785744 7.825865 5.5010014 1.6071208 3.7443323 1.668178 0.28924882 -9.426726 6.624513 10.828078 4.232423 1.029999 -1.3784132 5.9177704 4.7205715 2.359487 -0.08149909 2.8382401 0.8363099 4.3390965 -9.20877 -4.012228 6.798295 -8.871628 -0.10774786 5.137361 -1.2329193 -7.9683924 0.513295 0.81050706 -0.32170588 6.7685094 2.1694472 2.8570266 -4.7260528 -1.0846193 -2.3707225 -7.8125057 -3.9422476 1.2492522 -5.066423 15.272268 4.1804605 -4.85825 -1.4994035 -0.22757044 -0.87412226 7.51545 -3.643125 1.9674654 -3.882208 1.8144617 -2.9096456 -3.5160477 1.1024958 1.1253612 0.807692 -4.76235 -2.1632433 8.581049 1.5456067 -4.5137563 2.3390968 -2.0826795 -1.2546082 11.373483 -0.6378971 -2.8452046 -0.6774858 -0.66513705 -2.4602802 0.7365329 -4.2455325 0.5033835 -1.5832375 5.4771132 -5.231938 2.3796124 3.6963913 0.9403931 2.282738 0.88825107 -2.8221953 4.593966 1.997665 -1.3857948 4.30486 4.0428843 1.008481 3.3165145 2.896023 -0.15962777 0.8836283 -2.550573 -0.6175624 5.9619493 -12.973622 -6.9007826 -1.4595951 -5.095818 -0.95772 1.0726845 -6.484075 3.624388 -2.8778696 1.6083333 5.1988845 3.9255326 0.45077115 -0.721742 1.9464734 2.8909225 3.3369572 -3.5657027 0.09773294 0.5024999 -6.250647 -4.9875154 3.8337202 -0.39122903 -1.7268478 5.7154665 0.4004041 -6.3779635 -2.3986132 4.7531233 4.267021 4.906601 -0.81956655 -3.4036193 0.5387809 2.5304034 -4.3313723 -2.5427053 -5.4444327 -2.3522239 1.0932348 -2.6402905 4.195889 -4.36661 -3.915594 -2.9866295 -0.6366557 2.7924306 3.6253176 2.250158 -3.5961874 0.81068575 5.344384 13.466336 -4.8865514 2.051077 4.7419853 -4.53331 1.4966702 -5.066271 -6.363236 -2.2538931 6.1987305 2.1038966 -2.1266894 -1.1719353 -4.903667 2.820336 -1.3305165 3.9422946 2.4242344 7.7553005 -4.9979696 3.656715 -4.915394 1.6088881 1.6775149 0.49634284 2.5139272	Etaconazole is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups and at position 4 by an ethyl group. An obsolete fungicide that was used to control powdery mildew on fruit and other crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a cyclic ketal, a dioxolane, a member of triazoles, a conazole fungicide and a triazole fungicide.
132282055	4.6844697 8.002659 -3.7278104 -2.1325045 -5.700553 -6.1226225 -9.576083 0.34924024 3.5396554 4.3799224 7.014364 -4.4845586 -0.61149246 12.442441 0.07071978 -1.5927492 11.188552 2.4393826 -9.097676 4.0812383 -0.47809935 -6.592682 -10.365159 -0.97631866 -7.043212 -3.8247626 -0.24394238 13.015735 -0.10211935 -3.833065 3.4632332 -4.134909 0.115075685 5.0106735 9.2278185 -0.54319125 2.0372534 4.891996 -2.4756846 -4.0152392 -3.22576 4.0470166 8.9924135 -3.4621375 -1.3572842 -6.302543 1.4587711 -3.3038745 -0.89113647 0.19432473 9.191398 -4.738724 4.2910647 2.817131 -0.97954035 4.1068664 -3.2982495 0.88591176 -2.5304992 -1.0752237 6.1926394 -4.580115 -5.858877 11.866713 -2.0840974 -0.45811749 4.893748 3.1720994 3.1778455 0.44149685 -2.231474 -0.78691626 -2.3485794 -0.41148502 4.116721 -1.9830009 -4.1753087 14.014053 7.002339 6.7031064 -3.8001142 -2.9914417 2.7571461 9.242474 1.3563402 -7.276197 3.7301216 -4.7082105 15.080141 -7.8357058 0.3710902 -0.17947268 -2.0860517 -0.3569176 -8.280159 3.6861277 0.9111992 1.0425527 -3.298998 -1.4898 2.6235788 -9.045585 -9.663289 -2.0735443 4.472688 5.479052 -1.0629776 -7.2672834 -3.1283567 5.727363 -2.8234587 1.815472 0.12902717 -2.2067592 10.103406 -4.086855 -4.6082773 -0.51434255 8.181347 7.0305543 1.3570746 0.4819742 -2.9598374 -0.111594796 7.470659 -13.348535 10.780052 5.7551737 -0.5366549 8.9304905 2.2912486 1.0581181 -10.713494 4.580635 14.859976 3.8753042 5.03283 3.8664832 7.3851132 8.92852 0.1034663 -1.4148245 0.42371076 4.133368 3.4997633 -6.6344767 -5.022451 7.0372934 -5.595626 -3.3076394 -1.1498935 -0.77794164 -10.001476 2.9450376 2.8887105 -2.033459 4.8037953 4.76193 5.674257 -4.6234508 -8.202041 2.2530754 -5.6328664 -4.8177204 -3.906635 -2.665568 13.071443 4.755918 -7.9260917 -3.5613773 0.30903524 5.454885 4.880025 0.0077370554 -3.786758 -1.2510735 1.1949062 6.4457912 -1.2707294 5.4770336 -2.068528 3.3175569 -9.574198 -3.0515854 3.0423753 -0.8747639 -4.9881725 4.518538 2.2893195 1.7112364 6.889884 3.6870925 2.4175172 -1.9667416 1.339009 0.86168396 8.089103 -1.895492 2.3246455 5.734447 2.4164033 -1.9011037 0.5850301 8.043364 4.804621 3.6035624 4.834086 -4.399506 3.656157 4.5777164 2.5392058 -1.7178274 -0.16038436 -7.2362533 1.7948046 2.350452 2.387045 -5.1454344 -1.5842127 3.0301702 5.1881747 -5.2455277 -3.8725748 -0.8969282 -2.7660754 -5.093303 -0.52505875 -2.979117 0.94494236 2.0499885 1.9258509 -0.23913854 7.3778048 -2.518946 3.5354152 3.3393822 0.6308413 0.88264585 -3.7387447 -7.0928392 -3.5094824 -6.4179873 -9.494355 1.2481304 -2.766609 -3.8257976 1.9414686 4.6351304 -5.7605534 -5.2966814 6.7207794 5.075423 0.8227786 0.56242186 -0.84302783 3.3990083 4.963 -3.8775065 -0.533193 -3.9166973 -4.13169 -3.2696092 -3.83732 -0.14446029 -6.889258 -3.6113596 -1.324956 -0.13174266 3.3196554 0.34454915 0.60773426 -3.044512 -0.54985625 9.18977 6.6453295 -1.1761342 -1.0466061 2.9854012 -5.094611 -3.5280576 -14.945952 -0.27871358 -5.2278337 5.3349185 2.0009305 -4.23062 -7.918117 -0.98984504 6.7958484 2.2234797 4.0248337 0.7899844 13.556093 0.6821513 2.021248 -11.477284 3.454942 -4.1174326 0.1448213 8.204107	Acetylerucifoline is a pyrrolizine alkaloid that is erucifoline in which the primary hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is an epoxide, a macrocyclic lactone, an olefinic compound, an organic heteropentacyclic compound, a pyrrolizine alkaloid, a tertiary amino compound and an acetate ester. It derives from an erucifoline.
136630937	-4.0942855 7.261598 -4.27335 -0.5174994 1.9134735 -9.130794 -6.1988716 3.523349 -2.8191335 -0.7098682 2.920403 -5.630685 2.905027 11.123005 6.2057924 -2.167677 4.8369336 3.6912696 -11.189669 7.103381 -5.0683117 -3.1424096 1.4340134 -7.7649045 0.03555818 -2.844365 -1.2606193 7.1435676 -3.2917461 -4.6633043 -4.5470033 -0.72849804 5.6601896 3.730707 1.429136 7.388586 2.583312 3.5437832 0.20174237 0.49988046 0.6066313 2.6408799 0.4989769 -6.910331 -0.5768085 -2.3828392 9.417998 -2.559086 0.9388193 3.195149 6.9182525 -0.79442835 3.4016447 5.4599266 -3.9449327 -3.5726588 -5.0118074 -8.024967 -6.3297753 -0.19275652 -3.9685981 1.8301376 -1.1771768 1.9994202 -4.5094943 4.157739 -4.1381965 3.356478 -2.8246741 3.0931404 2.168706 4.5989203 -2.6103108 -3.0855582 -2.7236056 -2.835766 -7.016802 8.266758 9.053203 13.176116 3.9346101 -4.280456 2.252384 2.781802 -4.4946465 -0.4666201 2.8379092 -3.6049516 6.2912025 -2.6568325 -2.7341547 -5.482607 -1.4277152 1.8186815 1.5617617 2.715911 -2.3206515 -1.2824949 -9.834285 -0.10462523 -4.4437475 -6.1989994 -8.543874 -4.2769365 7.910223 -0.48131406 2.7471294 -5.60388 -0.10373693 1.1055636 -0.53303045 -7.3673334 -5.748476 -2.5858178 10.191951 -6.8485184 6.7696495 0.6242235 2.3798592 9.965815 3.8904555 -1.4262465 -10.223829 -2.2714713 12.07053 -7.19471 7.2313623 5.2320065 0.9280764 3.237943 8.536223 -0.9457434 -12.19715 2.1863575 12.177913 5.593915 -3.6813412 -10.149268 3.4230118 12.032803 -5.1473885 -2.401152 -0.008359391 7.6816635 13.296244 -6.068172 -1.8474151 0.74515325 -8.891726 4.2763224 11.182876 -3.366599 -21.205214 2.0795786 -0.93788266 -2.1911283 8.064176 -1.1040682 0.23917232 -12.269544 -0.47548467 1.9861706 -5.1769686 -4.4276986 7.085332 -7.272441 11.413548 4.0099955 -2.492764 -4.877961 -4.4510856 -2.7458467 8.404234 -4.1041284 5.546155 -4.0609565 4.045206 0.17329913 -3.4303472 1.7050965 11.45185 -3.7346673 -5.608097 -2.9529064 7.537531 -4.8325152 -11.246653 5.924091 -1.8230426 -1.5179046 12.354006 -1.3734769 -0.46194586 -3.0056946 -9.921729 -1.2939588 7.682423 -3.2892785 -2.76651 -3.0447538 2.901137 -13.78796 4.4223022 2.4119473 -0.46710503 3.6611674 2.2116978 -3.5184605 9.0662565 3.7638943 -0.88731706 13.680743 1.8313338 1.1653345 11.590859 0.67961174 -2.2031312 3.9569542 -2.2693248 -4.0892878 1.9847591 -10.85145 -6.9549503 -5.118356 -10.869915 -0.57127947 7.239604 -5.53943 4.5298758 -6.4663177 1.5652946 10.031259 4.0457997 -2.4495692 -3.6354635 -1.5881488 -1.4431932 0.47009423 2.7627213 -1.1252866 2.9970407 -9.63621 -7.0479827 -0.22352615 -0.19284396 -6.347163 4.94537 1.2952724 -3.5920858 4.6387496 5.0400324 6.781786 3.6795669 -0.87157804 -5.948147 0.12482706 5.7893324 -9.234322 3.2365603 -8.175228 -1.0161543 -5.294117 -10.845284 3.9064465 -11.543318 0.029391289 -0.4481852 1.1295904 1.3946898 3.6169853 3.5677214 -0.56655735 1.1394776 14.20104 11.98337 -4.9517903 6.22294 6.409997 -0.46623832 -4.4722157 -9.534405 -10.091789 -6.5873284 8.726094 4.4932766 -7.0323315 4.4204626 -0.005775504 8.059674 -2.434664 1.6395086 1.4543242 9.362604 -4.0820756 2.4931056 -3.3479104 2.1285558 0.24655974 3.5492678 5.528997	Deoxyviolaceinic acid is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by an indol-3-yl group. It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a monocarboxylic acid and a pyrrolecarboxylic acid. It is a conjugate acid of a deoxyviolaceinate.
14605564	6.129507 6.9142785 -0.07138602 -2.3041973 -6.524062 -6.7232513 -2.9248219 -2.6212335 2.5386508 6.927584 6.8033757 -5.545976 -2.176412 7.9895487 0.82931846 0.60866916 15.262504 -1.5298979 -9.314909 5.6168923 -2.8005738 -10.862949 -7.8816104 -0.0030188411 -7.598015 0.94307756 -0.35091457 11.349469 -0.7246809 -3.9979136 1.3374387 0.9046533 -0.38118517 7.2289476 10.076378 -0.8600794 -1.8156406 5.9250607 -2.162235 1.46331 -7.5074487 3.8036168 12.4332485 -3.6535032 -2.3875525 -1.9632139 0.045561433 -0.47908995 -4.4953794 2.1157777 7.4437766 -4.0072417 2.4176207 2.5470216 2.7128327 12.193612 -1.9050097 9.346335 -0.5794288 -0.87417156 8.117294 -7.556213 -3.8371575 14.58843 -4.8118944 -2.398902 3.969445 4.5208435 3.0012705 -2.6339338 -3.7033534 2.350448 -8.841254 -2.3036683 4.156025 -4.3894205 -1.5240116 10.416318 3.9434912 6.103024 -4.1122527 -3.5637772 -1.8751415 9.68531 3.2038062 -7.152592 2.2203748 -2.5694947 9.789161 -2.620404 4.547924 -0.9806055 -5.960731 4.2688475 -4.2372913 4.30686 0.9338811 2.2274005 -6.5290766 -2.0676415 5.5086045 -9.101789 -8.357018 0.6980084 5.89015 5.3361936 -6.5339785 -7.21388 -3.886863 9.042592 -5.704382 5.163482 4.8090253 -0.7823646 8.364674 -6.186855 -1.2706615 -2.3088343 6.691737 6.8337517 0.85839176 3.3977447 -5.332102 -3.2610164 8.174248 -9.063049 8.386308 3.1312876 -3.476933 7.0803237 -1.9366238 1.6739051 -11.062244 2.1942515 12.462047 4.2823887 3.9854388 3.0700853 12.516013 6.266155 -4.4499946 -1.1293316 2.2163317 4.184549 3.0070062 -7.6715984 -8.608069 6.226305 -3.8405168 -0.63385534 -4.869425 -0.0846591 -6.4709344 3.6064086 5.9922123 1.1655797 6.4496703 5.259304 6.504513 -3.858895 -6.3820577 1.7293341 -4.2143154 -2.388842 -11.272066 -0.8885813 14.642728 2.9031003 -6.040072 -4.5026083 -0.17104739 6.04982 2.620597 -1.1677423 -2.7988036 -2.5456462 2.3774192 6.463063 -2.5127742 3.587644 -4.791888 2.455218 -9.117803 0.66493034 5.554246 0.044138767 -6.8745975 0.99118835 3.9991255 0.9075079 10.161085 5.162403 4.7597613 -6.7902975 2.3406506 1.9326074 10.246004 -0.6859624 3.292128 3.1000457 0.9455218 2.8232315 4.8806176 9.510949 3.0752637 1.3250093 6.5513353 -0.06649688 4.4700117 6.521132 1.951788 -0.4393528 -5.2628045 -8.273158 5.5261917 1.6563423 -1.6598577 -4.9514456 4.220599 4.336772 4.5022926 -3.4523973 -4.2882876 1.2129604 -2.10228 -8.505755 -3.946851 2.5251656 0.21349129 6.938921 0.35868096 1.1969182 2.342231 -2.164396 1.1184454 4.609761 2.8574102 0.021326482 -5.003432 -9.763084 -3.2488976 -1.1779689 -7.2527757 2.259082 -5.550508 -5.20504 -2.0751789 4.559295 -4.222669 -5.557329 3.8475537 1.821692 -4.534594 3.2477777 2.1072588 8.7637205 5.756424 -4.937669 2.6705337 0.20502421 -8.951303 -1.2573926 -3.8823953 -0.9573742 -4.8172693 -5.7645807 4.3200817 -1.2744027 5.3333235 -4.777799 -0.9051842 0.8057191 -2.5016568 10.578344 5.502242 0.8264768 -3.397791 2.872152 -4.3349032 -4.5525174 -11.583528 -3.3832738 -1.162241 -0.18086922 -1.3017268 -6.0745864 -10.730325 -0.5432773 8.973225 3.1255355 7.001807 -5.473818 14.353513 4.5238056 -4.4273596 -12.799214 2.3201408 -5.2383246 5.544236 7.6161413	Gibberellin A18 is a C20-gibberellin, initially identified in Lupinus luteus, that is gibberellin A12 in which extra hydroxy substituents are present at the 2beta- and 7alpha-positions. It has a role as a plant metabolite. It is a C20-gibberellin and a dicarboxylic acid. It derives from a gibberellin A12.
85470938	-1.5212635 5.681895 -5.492728 -2.5601149 0.63313824 -3.151965 -12.723568 0.37714183 -5.254476 5.99775 12.230238 -4.215795 -0.58592016 11.017757 -2.8851376 0.26717496 15.767561 -4.3189926 -18.423388 9.765339 -15.31826 -2.900894 5.470383 -11.758722 -6.7143135 -3.4711106 4.3643646 10.871246 3.051406 -5.436341 -4.946434 3.2930548 8.118005 14.034802 -0.815138 7.4722824 17.41901 3.0086145 -1.6681554 -0.30676192 -6.3270273 -0.8989581 0.5533491 -8.346425 -9.184853 -5.2914467 12.265566 -9.0409355 -0.21486613 2.3516273 11.042746 8.815518 9.658659 1.0281755 -1.3787141 7.2304654 1.7339247 -10.063258 -6.7866626 -4.4913797 7.401646 -0.011134043 3.7959533 3.4808109 -2.1280842 4.547075 6.4655128 3.1555336 3.6498673 5.5966935 -3.2005858 9.321621 -4.823422 2.3143044 -7.5960364 -2.091366 -2.813297 2.6876032 16.547369 4.145211 7.8045416 -3.2404666 -0.9223603 4.3174443 3.9011981 -8.9372635 2.617577 0.77595466 15.308768 1.449112 -10.910711 -15.935851 2.3550851 4.7736645 0.23938544 4.6566663 8.411706 -0.94476974 -7.7525744 7.086915 6.1852093 -2.6026728 0.5730778 -3.2599294 -3.5701454 5.6972246 -1.8448669 4.189863 2.1350045 9.32673 -9.801553 -5.061749 -3.3720393 -6.1366987 -4.075275 -6.5925884 -4.7077565 4.824943 -0.6289151 5.3425417 7.1264586 -10.88232 -6.100409 -5.38077 2.406 -9.287902 14.965866 11.156698 0.51413876 10.105761 10.0153055 -7.2985897 -19.042545 11.61336 9.39567 6.8799443 -2.4661965 -7.1995177 4.2324347 5.4855256 -2.4660454 1.3030126 5.281725 11.181586 14.907792 -22.226147 -9.82092 10.020827 -12.392732 3.4506624 3.7804554 -12.5336275 -7.742694 10.993642 -2.2044957 -4.8834496 5.6260204 6.7799973 -1.174099 -6.515058 0.684106 -2.5563276 -7.0886593 -0.9462678 -3.51968 -6.802871 18.766632 4.4382935 -7.4222245 -7.6885395 -5.0253243 0.5235154 15.414051 -1.509757 13.279636 -13.32227 14.505142 2.234438 -7.637692 3.3263426 17.981974 1.5642213 -1.7760888 -2.086647 10.54641 2.6412628 -14.928653 5.0499144 3.9211037 5.451176 18.875118 2.993585 -0.48299032 -13.231934 -1.6602805 -3.2250884 4.3641043 -4.5826726 -2.1375794 5.784929 3.3092432 -4.9034047 2.9117389 3.1130655 -4.1485767 3.5611842 -5.7380896 -5.7837543 9.671354 4.081659 -4.541517 11.179034 2.6575801 6.8831024 13.438704 7.075898 -9.505502 8.460871 -7.9039574 0.29638416 10.126314 -9.152217 -11.657676 -9.405079 -10.738086 -0.6097003 5.08384 -2.1946607 4.908023 -1.221085 7.622943 23.505585 1.9074713 -4.0718927 -1.4835613 6.88803 -5.069619 6.115821 2.4345927 -2.292836 4.62175 -2.295633 -2.6994157 8.685077 -1.5623648 -1.347352 10.87296 4.7761507 -14.460919 1.8076757 3.5626423 15.796555 17.008585 -0.60346496 -15.735571 1.3092054 6.3318753 -9.710077 5.240199 -6.972081 -4.0173683 2.8745883 -6.6285763 0.1866461 -8.708477 -6.3693585 3.3806067 1.25333 4.4793406 2.0002327 6.195911 -3.10885 8.933523 11.642427 22.565613 -13.002778 1.3860648 8.799059 -2.7985942 -2.938066 -19.106524 -4.5264254 -17.081993 9.489676 7.1036677 -1.3167199 -2.5568666 -10.294734 1.6845577 3.7511785 10.795436 5.617843 12.541054 -8.315227 4.3370085 -15.213386 1.5830226 16.510563 4.150554 6.2080703	Cyhalodiamide is a dicarboxylic acid diamide obtained by formal condensation of the two carboxy groups of 2-chlorophthalic acid with the amino groups of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylaniline and 2-amino-2-methylpropanenitrile. It has a role as an insecticide and an agrochemical. It is a dicarboxylic acid diamide, an aromatic amide, an organofluorine compound, a member of monochlorobenzenes and a nitrile. It derives from a phthalic acid.
10290775	0.089034334 1.9476 -0.43191275 -1.4066079 -0.5226625 -2.7893229 -0.76752555 0.7620185 -1.6084313 0.77638733 1.0563304 -3.202799 -0.38918623 -0.109436184 -0.3454563 -0.8441444 0.20217893 -0.51795727 -3.4775462 1.7177203 -2.1086416 -2.4066362 0.5614134 -2.8315053 -1.0044197 -0.08158225 0.75746566 2.2394934 -1.3407689 -2.3457315 0.12679827 -1.9262068 -1.2770563 2.5341616 1.7431706 2.0734959 -0.67865086 2.800075 -0.13492982 2.1222224 -1.7496749 0.40051875 -0.46395913 -0.37028876 -2.7697582 0.03875032 -0.19825096 0.87527335 0.17558187 3.0469832 1.5894247 1.401204 0.9856665 1.6726301 0.5255109 -0.26712206 1.1185037 0.63895917 -0.49562493 -1.631259 0.4855539 -3.4207544 2.1447115 3.2755208 -0.24854565 0.107322276 1.6948117 0.014268413 0.25468066 0.40469265 0.45083648 1.3388871 -2.0283842 0.5591156 -0.75688225 -0.245729 -0.985934 1.358674 0.7574835 1.2020642 -1.771263 -0.89009964 -0.23115912 2.0337021 1.4240983 -2.1874006 0.28057405 0.8688822 2.88826 -0.32422742 -0.11132909 0.6817841 -0.17247047 0.62668747 0.31158435 1.401853 -0.22768262 -0.043357328 -0.38643625 -0.3455291 1.1288613 -0.3995128 -1.9947387 -1.8296694 -0.5827 0.09309835 -1.6290491 1.3081912 -0.87693274 1.6144842 -1.323684 -1.0976043 -2.6504676 -0.8139266 0.31207916 -0.35981473 0.09939322 2.585794 0.8366202 1.65498 1.2554973 0.647172 -1.8234165 -0.6077516 0.6024736 -1.4769568 2.4062152 2.9666657 -1.2313389 0.54427767 2.7577558 -0.029156685 -2.529501 1.6422982 2.04434 -1.0002449 -0.2084583 0.59653914 4.657609 0.24415147 -1.9047428 -0.63562226 -1.3911276 1.5803204 3.1326463 -3.830334 -0.6906067 1.5220634 -1.031412 1.1425251 -0.011935934 -0.5450758 -3.5872855 0.92012876 -0.009573281 0.28990215 2.6917086 2.4840257 3.190703 -0.8788266 -3.234086 0.29767925 -0.8241911 -1.9075823 0.9727424 -1.191508 4.0624847 1.3476993 -1.7341136 0.98403263 0.3013331 2.8381138 1.265492 0.6299796 -1.1183223 0.5439517 3.745613 2.8196156 -1.8716542 -3.381599 0.672964 -0.6790996 -2.7877166 0.7763829 2.1794353 0.63713425 -2.1802108 0.62599456 1.6426034 1.9634333 1.9210794 3.059795 0.08380223 -0.028125396 0.26907077 0.5331968 2.193974 1.0028884 0.67919135 -0.32240656 -1.0689121 -0.28432855 0.78673613 1.9578986 -0.008384567 -0.7510011 0.72450894 -0.18345672 1.3142046 1.5606099 0.86973685 0.32409826 0.83848953 -0.8662532 1.0249169 -0.032207906 -1.8288475 -1.6690649 1.4960991 -1.0645103 -0.8453521 1.6167737 -0.90726197 2.4689322 -4.2604127 0.36928827 -1.3595183 2.2636456 -1.6153668 1.2444028 0.6977747 0.9846767 -0.79226744 -1.5913606 1.6140845 0.11942515 2.3283033 -0.067064926 -2.0875375 -1.081932 -0.13044234 0.54045856 0.9536793 -0.36773255 2.2702882 -0.54056025 -0.47968608 -0.43716943 -2.1151986 0.041018933 2.5729868 0.9682787 -1.1606531 0.75935036 -0.61982673 -0.95451254 2.3327034 -0.65467626 -0.75642794 -0.19664301 0.9676956 -1.9534987 -0.10127711 -1.0399157 0.62041676 1.0320169 1.131659 -1.0587398 2.2179353 -0.93743676 0.38440278 -0.70221126 0.22205925 0.6783081 1.7976797 1.1970776 -1.0637151 -1.1159734 0.45253235 -0.83507335 -2.065875 0.85179734 1.1372283 0.84078205 2.292588 -0.02887202 0.517825 -0.1559708 1.530631 -0.40513784 2.7163866 -0.3667214 2.443572 -2.395126 -0.61410815 -3.831934 -0.32082096 0.018274851 1.2728417 2.036966	(R)-3-hydroxypentanoic acid is a 3-hydroxypentanoic acid in which the chiral centre at position 3 has R-configuration. It is a conjugate acid of a (R)-3-hydroxypentanoate. It is an enantiomer of a (S)-3-hydroxypentanoic acid.
56927929	-1.7643582 13.491589 -0.17490822 -11.118189 3.6359897 -16.89151 -12.195239 6.519463 -10.017735 4.8197675 14.710244 -10.409374 0.89114547 -0.46374112 -3.899712 -2.6863024 2.265077 0.6847941 -18.256079 9.146953 -19.386423 -8.878185 0.02770938 -16.559464 -5.8887696 2.4849005 3.2757268 12.143302 -4.372841 -10.782067 -5.035189 -6.0169964 5.323228 12.047924 1.0173665 12.385455 4.7051277 11.41946 -0.4543837 11.667431 -9.3933525 -4.0395956 0.44869375 -5.5854473 -14.233755 -3.0010881 8.610723 -3.4017625 -6.8547535 6.8989725 14.308798 7.8542147 8.280999 6.020322 5.6003666 0.29019085 4.0441313 -4.841913 -8.025387 -4.207199 1.2541401 -3.2978523 7.8637333 6.4529805 -3.5444396 8.779057 8.548545 2.3710077 4.4489856 4.624878 -0.02046787 9.857545 -6.137656 4.9794636 -8.925947 -4.443584 -5.8062773 4.9938316 12.654047 9.541685 -4.248616 -10.518088 -3.3158393 4.749949 6.9468226 -10.229206 1.8863817 9.240073 18.842493 0.5865733 -4.658417 -8.141251 0.0849621 7.888343 -3.265083 5.3185678 5.268881 -5.046177 -8.952476 6.148375 5.625778 1.9222195 -7.5639787 -8.9005375 -4.149043 -0.70291436 -3.1976857 -2.525246 1.7649379 13.421391 -13.899651 -8.997062 -9.718218 -1.5327327 2.0367389 -6.032764 -2.7772374 6.092752 1.9671456 9.464634 9.356207 -5.699326 -13.607822 -7.9792266 10.603101 -15.94742 19.319328 21.099167 0.40380812 7.713288 15.064883 -4.547198 -16.57887 16.158396 12.248772 3.9704382 -4.0593214 -8.139224 16.67325 0.6985886 -0.5424822 -1.2337642 4.8034735 12.488024 22.674086 -24.083372 -6.076601 16.812654 -13.181136 2.280131 10.031064 -7.5572042 -9.019068 4.010037 -2.0427806 0.24782418 14.627986 8.618996 8.626935 -6.5218863 -12.067818 -1.363835 -10.969592 -8.929191 3.3106422 -10.111819 25.687109 7.517123 -13.2366295 -2.6398997 -0.7468607 5.150498 11.6066 -3.1286027 8.341841 -11.524459 24.690826 7.94277 -18.272308 -11.1667795 16.823153 -0.23764306 -11.413269 1.3747574 12.2682295 8.682438 -12.679858 5.127474 5.3742094 7.096767 20.238623 10.397822 1.6370993 -11.410492 -8.987532 -2.2436154 8.017976 3.779912 -1.3202598 -0.20850055 -9.32232 -10.976499 5.501205 8.540962 1.6459049 -0.84290016 2.3637745 0.40324253 9.702587 8.666947 -5.653209 6.8123174 4.0301995 0.71508336 9.221193 4.87104 -14.646803 0.37269342 1.8785682 -1.3412583 6.099339 -2.2687056 -14.080876 -1.108079 -19.052393 0.8942858 5.124399 -1.6495163 -4.5634303 1.7120824 5.3389626 17.374382 -5.034085 -6.794765 2.331573 6.1387177 3.5023568 3.9043877 -2.670104 1.5626671 5.767952 -2.7877955 -3.4743438 4.1489644 3.5261154 -7.0500665 8.308292 1.5464687 -14.367584 6.5185366 9.501516 13.513167 8.456834 -0.95670766 -12.766496 -3.6674047 13.033479 -11.257208 3.5352201 -8.643236 2.8997533 -7.089393 -1.4752096 1.2393484 -2.882907 -5.4465733 2.3042076 3.5257983 10.056315 -2.41796 0.73601776 0.07785459 8.898599 11.872779 26.170206 -3.1990795 0.5250722 1.1228273 -1.0148445 -0.6584364 -17.066673 -7.511481 -9.577731 8.7947645 13.528433 0.03434804 2.4854765 -4.562493 6.312781 0.19174145 19.012245 2.6123939 14.631426 -10.091067 7.4286695 -12.879489 2.7104561 6.9837174 8.615832 8.266727	O(3)-(2-L-lysino-2-oxoethyl)-O(1)-[4-(trifluoroacetamido)benzylcarbonyl]chloramphenicol is a carboxylic ester derivative of chloroamphenicol incorporating an L-lysino group linked via a 2-oxoethyl group to the oxygen at C-3. It is a C-nitro compound, an organochlorine compound, a carboxylic ester, a trifluoroacetamide and a secondary carboxamide. It contains a N(2)-L-lysino group. It derives from a chloramphenicol.
135459219	-2.5557241 4.5296626 -5.4048567 -2.6684916 -1.4503136 -8.289217 -7.174371 3.1770792 -2.8527684 4.6214843 5.181296 -10.489927 0.64746714 5.7467303 4.4905224 -0.35744965 3.6260087 -1.6514044 -11.3202715 4.8224163 -5.008177 -4.818555 1.0619662 -7.9289227 0.3422301 -1.6892947 -0.52153456 5.261907 -4.3641205 -7.86347 -2.998928 -0.70111614 3.642571 4.2914205 -1.2655194 6.9250593 -0.123498656 3.1422114 1.5107143 3.999733 -4.0433044 3.133483 -1.8030776 -3.8530972 0.012366027 -0.20224209 7.0659156 -3.968502 -4.324759 3.591606 7.3778896 0.22492047 1.9312739 5.444112 2.2168093 -1.6450713 -7.1572475 -4.4135838 -2.7967064 0.56638086 1.5880755 -3.2086248 -2.210289 -0.92660725 -2.9192026 3.518803 3.2421818 4.2094693 -2.4840922 3.2834218 4.307369 -0.28469282 -3.8923783 -0.36380735 -4.016218 -4.1068215 -6.68118 3.293694 10.216357 8.791583 1.6500719 -8.390401 -1.3335527 2.5066133 -0.60135937 -2.123406 -1.7828696 2.1169534 6.2264123 -1.8503436 -0.71272457 -3.8710532 -2.472529 0.84862405 1.0776484 1.2125003 4.8408356 -4.6764326 -6.7389965 1.0922335 -2.3753085 -4.0906963 -7.5767336 -3.0299454 6.1375256 -2.0807502 0.3756703 -3.3821802 1.5994095 1.5591047 -4.099039 0.5178783 -4.310508 -2.3113585 6.4986954 -2.2794087 3.5466425 0.5697505 1.7122937 6.8121347 3.5498214 -3.580722 -4.7251334 -4.5928516 7.5158863 -2.5237083 4.767179 8.436836 0.12884745 1.6458852 4.2428646 1.4857309 -7.939377 2.4241736 5.081477 2.6723342 -2.271467 -8.927249 5.53411 6.3426127 -3.0770743 -1.9931729 -3.0632207 2.0419612 11.408042 -7.934927 -4.1029496 3.0167046 -5.413789 0.84413385 7.8943954 -5.232079 -10.012095 0.0038721394 0.46440727 0.13814163 6.817247 0.5839566 0.8300358 -4.470472 -2.9058378 -1.6395218 -2.732144 0.26121163 9.019209 -5.5925083 10.221285 3.1170983 -5.5371885 -4.2700214 1.2591124 -0.6036818 7.677779 -2.0456438 2.7010095 -0.5722256 8.33188 2.7906678 -3.8310578 -0.62196404 6.527733 -2.3200028 -7.748252 -3.3418853 1.7715213 0.60941494 -7.8953443 2.9650965 -0.02744897 -0.27278996 7.505539 -0.8164172 1.8681808 0.7040299 -8.748398 -1.7101655 4.232206 -0.8961891 -0.91751903 -3.8246765 -3.3374898 -9.68822 -0.19495144 4.7700906 0.33705232 1.1210654 3.5912223 -3.3629885 8.742643 4.06113 -4.2954397 8.931387 2.700027 0.818691 7.6120825 0.49474895 -3.0968542 3.020949 2.4038727 -4.154068 -0.23475167 -7.2833614 -7.5707693 -0.6340797 -7.822407 1.8387195 7.548737 -2.4525132 1.6840224 -5.146953 2.3650634 10.247851 0.12718034 -1.5089685 -3.0716534 0.8545254 -4.1242714 -0.71576107 1.7096698 -1.088685 1.926431 -7.101529 -3.577338 2.5897555 -0.5093849 -6.0051036 6.42818 1.1179565 -2.3091846 3.5148327 2.7987833 4.519478 3.55643 0.13411981 -6.192604 0.38729247 3.6153772 -5.0869985 3.104219 -6.2669435 1.3452998 -5.780089 -4.268466 2.5478315 -8.578509 -0.7158556 -0.98283964 2.419334 -0.057666134 2.5668004 1.8268886 -0.0030822307 2.4932437 13.03327 9.107734 -4.6709557 4.1026573 5.527431 1.1312296 0.24998918 -7.626525 -7.6737685 -2.038755 4.8194747 6.367593 -5.8762426 5.492113 -0.9595921 2.6962197 1.2586881 2.782035 -0.51399916 6.064723 -3.2249362 3.1555476 -4.2909584 3.0487921 2.0373876 4.255867 5.5698094	Olsalazine(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). It is a conjugate base of an olsalazine.
15551229	-4.346116 5.880601 -2.749136 -5.7094975 2.5288212 -12.599621 -11.667963 6.1091943 -8.777512 5.2985315 12.109766 -10.564256 3.6377182 11.534016 8.902391 -5.0188236 3.5118246 1.5585647 -16.440405 7.497013 -9.545368 -2.1262848 1.8305019 -11.967693 0.60611534 -1.853853 -0.2965659 13.138173 -6.205446 -5.832597 -2.520239 -3.2174478 4.6599708 5.368825 0.009900339 8.098375 4.6014166 4.1398606 1.3174951 0.0754996 -3.3032699 2.316127 1.7537644 -6.498299 -3.7557983 -5.173394 13.282008 -7.191497 -3.1334743 6.1431565 10.328597 1.3847942 5.6803436 5.7788954 -3.9103103 -1.4633362 -7.982956 -5.6556377 -7.8620787 -1.2808068 -2.2606058 2.44865 -1.5475525 1.0426494 -3.1248357 3.8481317 -1.3656253 -0.49554375 -0.20670503 3.7582426 2.4979935 3.1783273 -3.5581315 2.6359859 -4.9184523 -2.000512 -9.4223385 11.155555 12.443979 13.609706 3.3556926 -5.7458777 0.9987579 0.5044644 -2.4314325 -2.8943315 -2.4169528 -3.88913 12.731346 -2.9233088 -1.724831 -10.048149 -0.959063 1.7383986 1.779806 1.662776 2.286601 -2.4682589 -10.627014 1.9924579 -5.1957817 -4.759677 -9.393639 -3.633033 4.3257403 2.3074644 1.1599591 -10.410195 4.7013097 2.790637 -8.135678 -6.023298 -8.395817 -5.9317636 9.365011 -4.109786 6.49185 4.311216 0.59760344 11.66334 4.425967 -3.7742743 -6.8628855 -4.2505765 14.013025 -11.396021 8.809755 8.498424 -1.1042951 4.017378 9.666746 -1.6204754 -11.872628 3.8833725 9.148235 4.4657717 -2.7435834 -11.38727 2.5397718 9.681169 -5.137909 -0.39050582 -0.023353755 5.8084917 15.949278 -10.262522 -4.083057 3.579879 -10.468515 1.5623453 14.703359 -9.851124 -16.593998 1.6759441 -2.8851554 0.042646676 4.216615 -1.8240054 2.3227208 -11.021316 -2.6518502 -1.5278075 -6.485482 -3.0587275 11.559487 -4.610163 12.742305 7.11618 -5.190889 -6.0133047 0.9711592 0.12082109 10.042046 -2.046106 6.8748837 -4.752991 8.307873 -0.12540634 -10.610768 -1.5963297 13.528708 0.73432356 -7.8487034 -2.836615 6.9842224 1.5067567 -11.624717 4.029368 -3.824087 0.5751194 12.3388605 -2.7873254 1.4394319 -2.5578616 -7.5818973 -2.9882941 6.791532 -1.2932472 -0.9598401 -2.4308267 1.7408882 -16.970285 5.9347477 4.7309666 1.1330142 2.6149018 0.050552648 -3.407127 11.266573 6.1610055 -5.739834 12.938893 3.9335594 2.6041932 9.559109 2.1903713 -3.8447213 3.7945423 -2.15758 -4.1057434 4.443402 -11.26327 -13.186552 -3.0492728 -9.860884 1.5769663 10.931431 -3.143221 3.7576842 -4.4289207 3.1427097 16.3502 2.4304204 -3.6834023 -4.1417727 -0.3836768 -3.3393457 0.32956967 1.1082332 -0.7197455 1.2685621 -8.581519 -3.8574893 -0.82846045 -1.8195299 -1.2460662 6.7354712 -0.61453587 -7.823553 6.0089025 1.8011016 10.696572 9.601217 -2.1381814 -10.055289 -1.3122206 6.6070433 -7.2293224 2.109096 -10.946611 -1.0325183 -6.307006 -7.5471044 5.2660103 -10.791115 -1.6152594 -2.5902052 4.15021 1.6186877 7.5202327 3.7279415 -5.6749244 3.152795 16.089373 15.633468 -7.311686 5.10465 9.9936 2.877202 -1.992219 -14.5342455 -11.596239 -10.201052 11.698782 8.088926 -5.184749 10.644483 -2.4737203 9.1861725 -0.7982511 4.6480236 1.3910422 9.673925 -5.0984983 3.5896313 -4.7026086 1.7272105 2.8070743 3.9954004 6.921507	L-798106 is an N-sulfonylcarboxamide resulting from the formal condensation of the carboxy group of o-naphthalen-2-ylcinnamic acid with the sulfonamide group of 5-bromo-2-methoxybenzenesulfonamide. It is a selective antagonist for the prostanoid receptor EP3, a prostaglandin receptor for prostaglandin E2 (PGE2). It has a role as a prostaglandin receptor antagonist. It is a N-sulfonylcarboxamide, a member of bromobenzenes and an aromatic ether.
11507134	1.1383576 6.2421527 -0.071942955 -1.0442924 0.52648926 -10.207922 -3.7404878 2.875092 3.7948785 5.032162 0.41192314 -5.6667094 -2.7510207 3.9135435 1.932389 -2.6260195 3.1269438 -2.4940972 -10.668206 5.7244186 -2.7359872 -6.7380185 -7.916873 -3.260032 -2.983117 1.2439342 0.48295128 3.306729 -0.79642296 -4.732517 0.91259176 -0.98608905 2.1129785 4.0086656 7.026791 -1.0154129 -1.1831994 4.1819563 0.974634 0.89736533 -6.6559744 3.0968258 2.5583293 0.099537104 -2.6029122 -0.26620182 0.12317817 1.0124253 -3.0607238 6.031166 5.790652 -3.197485 3.666197 0.24177969 4.6713448 -0.31461626 -2.5295906 0.09051437 -2.8901 -1.5268449 3.108502 -3.846777 -0.30646625 2.6772366 -3.394389 1.1990688 0.8691427 3.7572334 -2.4446638 -1.0930967 1.4426489 2.9789467 -4.6631446 0.5577632 -0.119984135 -3.1336524 -4.5918746 3.981363 0.30974406 3.2600477 -2.9038343 -4.471627 -1.5202858 2.8165357 1.9823513 -2.302552 4.742088 0.51502234 3.8333168 -3.1255922 -0.47905833 0.12789151 0.11558141 1.5867025 -2.1632767 -1.9140404 1.7052222 -0.11169744 -2.8462758 -1.8706437 3.1939354 -0.7815413 -7.568067 0.8427543 5.4801645 0.42891857 2.031661 -0.92943877 -0.90799093 2.9123945 -1.2522327 1.2885329 0.9332279 -0.8179773 9.010733 -4.0950503 1.0893602 0.96398973 5.6250863 4.6085143 3.7147582 -0.93592596 -6.330248 -0.046562046 2.5024743 -8.026549 8.691303 3.755194 -2.8196292 4.6983466 3.2971566 3.0931547 -6.1001925 6.4435716 11.147224 2.3867192 3.484095 0.8656364 7.056346 6.965315 -0.63879025 -0.68504554 3.103872 2.057046 9.598462 -3.2025294 -3.453829 8.275973 -6.5790734 1.9056222 5.5149903 0.010689899 -6.739624 -0.06321335 -0.7338334 1.995118 8.772673 4.876716 6.909402 -2.897226 -7.363016 -1.0578556 -4.7532516 -1.9655986 3.0586572 -4.1574206 13.82351 3.2955215 -5.6662307 -1.7619176 1.0243897 2.3645341 5.65952 -1.3160299 0.44423896 -0.19738188 3.9226022 4.497871 -0.37254888 1.137327 -2.0134962 0.5253006 -5.032664 -2.8442028 2.4935637 -3.7347748 -1.1791518 -3.221165 0.4002554 -0.8521352 6.3719635 1.6029754 0.23173094 2.4617612 -3.3803916 3.8229415 1.94648 -0.64097756 0.9606823 1.45095 0.36460212 -4.5138545 1.639413 6.6634345 2.4178019 0.14748165 1.8065071 -1.608283 2.6467974 5.559353 1.6898354 1.4332473 -2.0252512 -0.847361 -0.54031765 3.5998178 -1.4012009 0.4463938 2.200915 -4.381308 0.8637906 -3.9643073 -2.0542169 2.1464708 -3.3056583 -3.9621964 -4.382163 -2.1770535 1.2268867 -0.16081789 0.83685344 2.050241 1.2039007 -0.46948984 -1.0677643 1.4731755 4.952568 -0.56823564 -2.9348907 -3.3083613 -1.0223136 -3.372115 -3.8527343 0.6673331 0.9049239 -2.1309729 1.3264625 -1.3207208 -1.7104956 -2.287371 4.511174 3.193599 -1.3561826 3.0147467 3.5837874 6.3558183 1.6848657 -7.6989393 -2.4887536 -1.5289373 -3.884731 -3.946487 -1.9041837 -0.6547285 -1.1389039 -2.3446038 2.7195368 2.842845 2.9345245 0.15043475 -0.3526522 1.5585353 1.5985056 1.8193084 5.972204 2.9804041 1.3836524 -1.4422798 -0.11537182 1.6495386 -0.1392163 -2.7089355 -0.2799536 -0.79444206 3.4648626 -5.492237 -2.6723092 -1.9301938 3.3301 0.22369123 1.4267024 -1.806656 7.6597514 -0.1373433 2.1774054 -7.5079727 1.5905045 -1.3787758 2.3231826 4.1905255	1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide is a pyridine nucleoside consisting of 1,4-dihydronicotinamide with a beta-D-ribofuranosyl moiety at the 1-position. It is a dihydropyridine and a pyridine nucleoside.
86290112	-4.2185245 10.572533 -2.6133115 -5.7478085 5.8385854 -11.213442 -17.66489 3.2936563 -7.550997 1.8351752 10.660939 -9.3215475 1.6671798 10.091869 4.503304 0.48603097 0.13927086 3.5113332 -14.52738 7.067289 -9.795094 -0.19820407 -2.0292113 -10.88672 -0.18611161 1.6659492 -4.3024664 12.167515 -2.815166 -8.038248 -2.51503 -4.3779845 6.275238 4.5036006 -1.2873024 7.3650475 6.8689814 1.3567139 0.111737125 -1.0520903 -6.2250404 -0.26549911 6.9200053 -3.9891033 -6.0782003 -5.974561 12.823482 -8.78065 -2.7429533 2.6743944 10.631807 0.898283 8.42713 2.8961167 -1.5588154 -1.3112962 -4.1659083 -7.568617 -8.259018 0.19860609 -4.427436 -2.2862318 1.12474 6.689129 -1.7541379 2.9104934 -2.3545048 -0.17261171 -2.6609097 4.853374 0.009526983 7.2228365 -0.019268617 1.5796561 -5.588154 1.6694022 -3.9455774 7.413076 8.161374 9.904692 3.632044 -2.5686722 5.022597 -1.9236135 -5.3713346 -2.6237462 4.040533 0.7653218 13.085534 -2.22668 -3.3264456 -11.980582 1.9982485 2.8449416 1.1923329 3.2424774 -4.96166 1.2759644 -10.116129 0.22618577 -2.7047532 -1.7574646 -7.527308 -5.204753 3.51887 0.69273406 1.3442544 -4.4016666 0.30839735 6.931767 -3.26423 -12.481906 -7.7981853 -5.0881066 8.125911 -5.770208 6.5180745 4.1473384 1.4542156 6.5776453 3.1395898 -5.3297133 -9.089063 -0.6892943 10.444319 -8.306131 9.16433 8.738665 3.4605086 0.66154397 7.3916492 0.57522196 -11.213913 6.423906 9.783272 6.3035984 -4.29344 -5.4418697 3.2780902 4.3644247 0.5926274 2.3512352 2.7995675 2.6057763 13.65238 -13.832992 -2.473571 6.3222294 -10.91343 3.2829878 14.743252 -6.3170023 -14.210995 0.8994745 -0.5164846 0.794635 6.0839424 0.8753652 0.2748737 -10.771194 -0.45199856 -2.294741 -10.0539255 -6.6588893 3.7784014 -7.3193707 20.527502 5.488618 -3.9632413 -2.5487761 -2.8155172 -5.857806 11.349126 -2.9969528 6.793987 -8.942531 6.5171523 -5.673608 -9.722835 -0.8318 11.063957 -0.2882921 -6.557483 -4.2430587 9.960334 2.089783 -10.266202 3.9046457 -4.7924943 -1.3706695 16.489216 -2.8561456 -2.2397203 -5.954577 -7.2008176 -3.667689 1.1561735 -4.271334 -1.5291308 -4.165613 4.4915285 -14.959555 2.7885818 2.5682573 2.4829693 3.672859 0.4160622 -4.187994 11.015039 2.6579335 -3.472987 10.791188 5.856374 5.6404467 5.2067966 3.2082176 -6.1493692 4.9247646 -2.319154 -3.7865663 7.9946976 -18.624842 -9.89034 -5.4128103 -11.174792 3.1375377 8.591524 -8.8694515 2.6405067 -5.6655035 4.7130284 14.31317 4.4265356 -1.6832411 -3.34712 0.7134014 -0.18580523 2.8901253 0.18530978 3.531416 1.2992874 -9.162273 -4.724555 2.1936784 -1.0711746 -4.075192 8.18983 -0.15966396 -9.621457 2.040239 4.5937724 9.326367 8.907872 -5.202294 -7.3088713 -1.511955 5.295194 -5.499531 -1.2744621 -8.035885 -0.07928409 0.54567814 -7.8161077 5.324412 -7.9615374 -3.3318965 -3.3127353 1.0784688 2.002602 7.9952946 3.0476751 -4.405289 3.0441954 11.979551 20.783396 -7.469338 6.3358235 5.9687133 -4.933783 -0.15842709 -8.317156 -13.166105 -7.3715873 10.1973715 4.7349405 0.6883932 6.316098 -4.8253894 3.5670109 -2.1474016 3.8635602 7.71172 6.7293253 -8.363853 6.9384017 -2.3976142 1.5965909 3.946179 0.22205117 2.5735772	(S)-fenticonazole(1+) is an organic cation obtained by protonation of the imidazole group of (S)-fenticonazole. It is a conjugate acid of a (S)-fenticonazole. It is an enantiomer of a (R)-fenticonazole(1+).
136181831	1.9522488 15.148484 2.1489909 -0.08020264 3.7946594 -22.688202 -0.98279107 7.836477 14.120967 5.0313277 5.7243257 -11.316879 -8.641991 15.777421 4.9734 -4.0436945 4.744492 -4.2578416 -29.285736 11.612437 -12.432382 -16.018742 -15.430147 -5.3732715 -13.347959 2.539575 -2.1209211 9.087018 0.20229447 -9.836695 1.4965619 0.058004245 3.8301444 9.738275 20.592903 1.5917213 -0.3440104 10.294127 1.4634813 -3.7720022 -10.632216 3.6990604 -3.7840495 -4.767699 -8.293774 0.8825816 3.502997 3.1236658 0.630517 10.878233 14.130662 -4.8915205 9.52445 4.433555 15.13359 -3.731813 -3.009977 0.36593658 -9.260707 -4.8264685 3.4563427 -5.7519474 4.2479906 6.1234965 -6.181472 0.49329042 4.0007515 5.6298647 1.7977139 -4.4283166 1.7265123 4.289549 -14.808407 3.4807813 -0.73029184 -1.8820659 -16.98422 12.407456 3.1499007 5.199129 -7.0022283 -10.29786 -1.3412794 4.402303 -0.037076503 -0.70332354 12.984515 5.002382 8.508224 -7.769392 -3.589324 -2.2176752 2.2233186 -0.128071 -6.428077 -0.7004641 10.904235 0.44068983 3.2910504 -2.1607523 7.478836 1.460938 -14.653837 0.1670309 7.889897 -0.20815022 4.1781416 -0.6568608 3.1554644 10.26571 -11.735134 0.3078831 -0.7989002 -3.0758662 18.863573 -4.952047 -1.3967738 0.6914527 14.579199 8.640797 14.54806 -0.55967456 -21.700653 -2.4070172 9.190668 -18.850098 23.090298 9.814275 -7.2384567 13.567157 3.8284602 3.2306821 -16.01906 15.257462 26.369324 4.173615 10.561023 -1.922203 17.572868 16.824656 -1.376948 -4.419469 2.9077475 8.442816 22.960457 -6.3507743 -5.6447062 21.664494 -17.125143 1.3278251 13.410479 4.358674 -21.297638 -0.19442731 -2.1945555 4.8924413 19.618486 12.208614 15.903631 -8.846155 -11.126942 1.946837 -16.886719 -3.917591 6.289527 -10.063721 29.05033 8.376963 -11.0693 -2.3360035 8.036711 8.02636 10.7948265 -7.0306625 -0.0727306 -2.3126879 13.040078 6.6042304 6.3160286 2.918046 -8.097196 1.2644597 -6.271401 -4.445256 6.2701497 -6.2797985 1.4695834 -5.101901 2.0559053 -5.6466894 12.158068 6.7838817 1.8661498 1.8263448 -5.223762 5.4470034 0.5663701 -4.5658274 -3.3743238 -0.52012646 -1.7586807 -6.657772 8.371507 14.886655 7.1287823 5.008563 -0.43365988 -3.9799078 7.4030128 10.515501 3.5332026 1.6344922 -5.282489 5.2369413 -3.8251736 9.223854 2.331076 6.057392 5.162727 -4.7858524 -3.6029212 -14.182897 -3.9078233 4.981421 -7.33408 -12.910138 -6.1582294 -5.534156 5.6849866 -3.1638365 -1.6093047 7.042493 1.450172 0.6093737 -2.964341 -0.21926895 14.076828 -2.3191392 -5.603709 -5.387006 0.7232245 -7.071408 -5.501996 -3.4495697 10.042199 0.37291345 3.1359036 -5.543248 -0.00022314489 -3.7014594 7.1625786 5.2200646 0.7588119 4.8356924 4.295978 11.826679 -1.0604783 -17.700827 -5.8193674 0.35576922 -6.174771 -3.8618956 -0.57783085 1.7803583 2.3396957 -3.5695908 4.379255 3.2296507 5.5083466 -0.69226104 1.2932513 4.9732785 5.755549 -3.6060457 17.858343 9.657605 3.42256 -10.373068 3.1230004 5.11133 4.242624 -8.745502 -3.3343754 0.17202549 8.462324 -10.770659 -4.074062 -8.343592 7.7014146 -2.241291 4.100973 -3.7396379 15.693848 -6.0461817 3.3589199 -11.540844 -5.449652 0.47454366 3.0224445 5.39384	GDP-L-fucose(2-) is dianion of GDP-L-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GDP-L-fucose.
5362119	1.9320033 7.0280757 -1.5687863 -7.662096 0.48132643 -11.055545 -5.6907587 5.329823 -6.1145573 3.1306143 3.898069 -9.348316 -0.9989585 0.6784731 -1.5581431 -2.737775 2.2825162 1.8951397 -6.1429243 5.061552 -7.799176 -2.3520002 -6.2842216 -10.396033 -2.4228382 2.5113754 2.2221737 8.305062 -4.9008965 -5.7691045 -0.64644843 -1.2040545 1.1214867 6.122866 3.8484201 3.9403267 0.3320761 4.5363708 0.10144405 6.7481847 -5.7526712 -1.1127044 3.4464188 0.16326052 -9.35549 -0.82658434 2.2243145 0.020996537 -2.676493 5.0327997 6.057571 2.2448633 0.34463397 3.366665 1.1401403 -0.8362099 1.800217 -0.75360453 -3.2078106 -2.0432003 -0.24401852 -4.731294 4.0722513 7.5994163 -3.5263276 4.7775893 0.3997861 1.6815568 1.1612904 2.0758255 0.5649761 5.4610214 -6.3603234 1.3241649 -2.7029672 -2.738899 -4.215797 5.761748 2.8802147 8.144713 -7.09599 -5.1909413 -0.8044163 7.6118407 3.1247241 -6.923136 1.8007475 1.5224658 10.846821 -1.9179096 0.18096618 -1.9323965 -1.969911 4.1866717 -2.253352 2.3675783 -2.7625287 -2.084813 -5.5511556 2.4619958 0.816191 -0.37238157 -7.425059 -4.1489134 1.1677437 0.4261225 -3.4366465 -3.1050866 -0.936625 7.392946 -4.6598363 -3.7515683 -5.2564635 0.9136082 5.34056 -7.339406 3.0813694 4.9426956 4.5974274 8.541493 2.821052 1.856027 -7.1531067 -0.56530416 6.0009003 -9.712759 10.420635 10.862644 -0.41766798 2.326519 10.28615 0.96960723 -8.924306 7.45924 9.043659 -0.022464082 -1.1482457 -0.962909 11.035928 1.4198456 -3.286706 -0.93395185 3.687106 7.106407 11.213009 -10.868038 -4.803399 8.248583 -7.6654277 3.6586988 6.0777907 -3.0240188 -6.554872 1.7777884 -2.2420607 1.3972906 8.033512 4.454287 7.7429905 -4.1496954 -9.714304 -0.29552174 -7.6268806 -6.547606 0.9666343 -7.252114 15.355662 5.5939074 -4.402888 -1.1306461 -2.4665055 2.2192528 5.0673814 0.6074981 0.57181007 -4.570364 9.991009 7.8272552 -13.933556 -9.858194 9.17696 -1.100406 -7.829822 1.8440084 8.347704 3.966908 -3.2179637 0.9839413 1.8048291 6.003338 11.250309 5.0735292 2.1662784 -5.6616654 -6.060844 0.97828525 2.654395 3.3102949 2.3242111 -0.5431712 -2.7988942 -5.9837565 2.7879157 5.7574363 0.830108 -1.0360916 4.9226723 1.8826956 4.400592 6.926278 0.9272286 2.019169 0.97579193 -1.6856829 5.24844 2.0304213 -7.3183346 -3.4764674 2.40975 -1.4971757 2.9023833 -2.4583428 -6.5226398 0.041591078 -11.802308 -0.9793557 -1.9492358 1.1859863 -5.6502495 4.0221534 -0.74921876 3.3693762 -4.6325407 -1.4544616 2.0865042 3.532933 3.9804573 0.93235123 -0.62153614 0.22819737 0.25885093 -3.663064 -4.2058544 0.64352286 -0.668062 -5.0523815 1.635247 -0.7691475 -7.336471 2.844697 9.108929 5.6559124 1.5581654 2.0740354 -3.6132643 1.4785545 7.510482 -8.06345 0.83691335 -4.278696 -1.0828199 -4.5622053 -3.835766 0.5976 -1.0793358 -1.4571006 2.0972333 0.7811513 6.849226 0.553714 -2.6086607 -0.13513662 2.8822422 6.546041 10.749904 -1.9730444 -2.189804 -1.260673 -4.188545 -3.0097425 -8.385676 -5.195489 -2.787489 1.789798 6.731266 -3.1618655 2.5033715 -1.1368771 5.3342276 -1.0714022 8.995882 -1.8157296 8.347185 -3.1971552 -1.0571864 -8.965443 1.5939759 -2.2066894 3.7716637 5.6935124	Lisinopril is a dipeptide. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It contains a L-prolino group and a L-lysine residue.
19881764	0.78878075 1.9794937 -3.566119 -2.3336976 -2.3420048 -1.2205715 -0.086684346 2.7049305 2.0528727 -0.9702067 2.7390778 -4.7147307 1.6657557 8.550702 3.027166 -0.71684325 6.062593 -1.3984116 -7.29384 2.5350893 -0.6309701 -5.3288126 1.5712179 -3.7630725 0.71671253 -1.2046034 1.1383889 6.303249 -2.8299747 -2.5359046 0.13820362 -0.73683506 3.0477147 5.093007 1.8301907 6.1041102 -0.16659933 2.217749 0.6409975 0.38559213 -0.011113277 0.74417806 -0.15031889 -7.155822 0.32233483 0.19133304 4.4149146 -1.6233964 2.6459827 4.8438725 3.1111026 -1.0529351 1.7713 4.923847 0.33158475 1.2070887 -2.256084 -2.9267986 -0.60946727 -1.0038579 0.17953019 -3.3037543 -0.61291265 1.9133106 -2.7481346 0.036460474 0.46923676 4.7823505 -1.5232984 1.6313473 3.348517 -1.0054 -2.870719 -2.6080782 -2.0082529 -3.3418 -3.6232343 4.2860823 6.1178284 5.1260433 -0.14011735 -3.4160438 0.07072388 2.1515322 0.5733154 -1.5102153 -1.5851369 -1.526991 3.8160737 -2.1597114 -3.0217168 -1.1237472 0.8821105 0.67390263 0.15649758 3.0756145 1.9998935 1.7902669 -3.0681014 0.5269902 0.83607835 -7.5204453 -5.0657454 -1.5292758 1.1003971 -0.055145785 -0.719827 -1.5665905 1.0888228 -3.1249514 -1.8201039 0.9395582 -1.9702497 -2.0095775 1.6321019 -2.633705 1.6950632 -0.20909701 0.5075207 4.6929817 2.346822 0.953501 -2.2358317 -2.9296565 3.3283281 -3.8381658 4.915693 -0.4164055 -2.8190598 1.961679 2.674403 1.436174 -6.3554344 0.27981752 5.5559974 2.1488206 -1.1114049 -0.36594367 6.0767374 6.5375113 -2.6179013 -2.403188 -5.094491 2.7509532 4.774655 -5.3729167 -2.2226477 1.882805 -3.452787 0.4404023 2.5673392 -1.7275672 -10.186265 2.0392485 -0.7690779 0.11644238 4.4469814 2.2810268 0.54630774 -4.690728 -3.586413 0.79260415 -0.96257466 -2.4326913 3.3833838 -2.5605557 5.3750057 5.2604003 -1.7022271 -2.1206641 -0.7037425 1.7992313 3.9465373 -0.43835044 -1.1563927 -0.3215283 3.4866133 3.269586 -1.2225742 0.9118964 2.7362473 -1.8352805 -4.704206 -1.2538078 0.91893494 -2.0354862 -4.6605616 2.2374163 1.05031 2.010239 4.0079937 2.2138238 0.51438016 -0.36634663 -3.0218446 -1.4451375 0.27733272 -3.5388088 0.5060405 -1.4979317 -1.3705721 -2.8361938 1.3102117 3.050834 -3.1078923 -0.28450695 1.2241986 -1.888345 4.3193502 2.293529 -0.9346719 4.1897697 0.46346682 -0.14673057 2.3026948 -1.4722788 0.0037927628 2.4586186 2.1596565 -1.9106007 -0.73695403 -1.7850388 -4.600443 1.6886661 -4.2281117 -1.407929 4.043219 -1.1869524 1.0955069 -3.5490453 3.5292752 6.0058203 -0.32759795 -2.1098223 -0.37038243 0.09747964 -0.9736485 -0.47144216 0.3562153 -1.283216 0.53029215 -1.689862 -2.3617852 -0.26651195 0.4254344 -1.4284832 2.4481015 0.9921363 -1.3828163 0.17923106 0.5326746 2.1648016 1.4413528 -0.8549273 -1.7676437 -1.2328981 3.1606681 -2.787954 1.4315457 -3.403779 0.08170977 -3.821546 -2.1700122 1.587711 -4.0638666 2.174039 1.72368 0.4385594 -0.4815359 1.7271014 2.1237986 0.28852168 2.8545804 5.502548 2.3167202 -3.418169 2.1195118 3.837783 0.7872706 -1.4268984 -5.8076777 -1.5928957 -2.7705188 2.8462436 3.1634715 -3.6899397 1.2125703 1.3982741 2.99682 -0.7643016 2.0760329 -0.11307731 3.8931155 -2.3558288 -0.6298146 -5.0656543 1.836345 0.2853467 0.57744956 1.4374635	3,5-dimethylorsellinic acid is a member of the class of dihydroxybenzoic acids that is o-orsellinic acid carrying two additional methyl substituents at positions 3 and 5. It has a role as an Aspergillus metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from an o-orsellinic acid. It is a conjugate acid of a 3,5-dimethylorsellinate.
70698326	-14.626062 36.07936 18.16959 -8.689241 -5.483141 -92.84044 9.374522 -2.1087635 50.090244 21.896345 5.229939 -22.76948 -40.965183 21.399656 20.56241 -9.565759 26.227928 -39.720055 -107.6007 55.253094 -28.99059 -77.33574 -55.0502 -26.762522 -36.86489 11.733639 19.46195 33.098316 5.384773 -33.502743 14.2603035 -18.146465 9.881132 44.562756 74.45794 6.7209067 -25.339357 50.618313 7.4716687 2.8406696 -50.07607 24.542377 -1.7262125 1.9958901 -17.913559 -0.85573584 -5.2099934 36.38005 -13.389101 95.17578 39.662483 -14.051468 47.03595 14.810037 67.43176 3.6280892 -12.718054 53.814674 -17.055416 -13.871116 27.091791 -36.816887 10.169029 35.613823 -33.30373 -0.93716276 29.880783 16.04003 -0.58863014 -31.218582 3.5869045 22.712961 -55.739727 16.125038 -2.3739784 -27.577948 -78.04673 50.21228 1.4748833 15.722345 -50.192673 -36.855762 -24.96781 17.097494 31.301102 -18.770996 40.14357 15.838131 44.24813 -11.143568 -4.8293886 -1.4862294 -2.0200214 23.555511 -10.517667 -10.4849415 40.90034 9.641124 -7.236721 -18.791485 48.923695 -5.91698 -66.282425 -9.702853 38.904274 13.980793 -15.327814 7.500719 5.741529 31.49409 -35.280575 22.793736 10.310318 -7.696017 70.03966 -44.280838 -21.984745 29.515594 48.563095 39.010487 37.51456 18.423925 -53.636047 -17.277952 37.958366 -86.490456 75.38357 46.216362 -55.243732 39.684135 1.7223431 27.596447 -70.02623 80.200584 100.30865 14.387713 17.724888 -14.660701 86.88459 62.689003 -36.877514 -4.253671 14.284848 26.857508 102.17022 -49.595753 -34.938835 78.050186 -54.712006 8.14087 30.781511 23.885237 -51.18097 20.977596 8.611734 24.443512 88.02888 51.699722 93.76191 -21.77674 -87.96628 -1.6601194 -45.219128 -4.247976 24.041557 -14.913652 128.51874 35.08596 -57.442 3.0998597 35.565308 51.642715 43.042953 -12.413279 -18.482689 1.9609536 76.33194 70.67982 -20.071203 -14.907686 -46.40552 5.9664645 -49.73127 9.9748955 8.708065 -10.291991 8.420234 -30.977293 22.501562 -0.67875516 36.59593 27.614758 15.967399 24.792498 6.920253 34.825012 18.118305 7.267698 13.639529 9.735091 0.3144523 -3.523192 26.971512 63.015594 26.022007 -6.364864 -2.3017092 -0.79596907 0.05859954 36.073597 15.3099 -12.707432 -32.78167 -15.561721 -17.239645 39.902172 -16.01864 -3.803796 28.12068 -22.479202 -6.71442 3.9755254 -9.48532 49.329704 -30.205456 -40.02273 -44.244286 25.270039 12.030254 31.734188 1.1036777 14.222591 7.142403 2.0619748 -3.1524675 4.254949 45.482826 -1.6699953 -70.00034 -35.985527 -7.835128 -1.2722291 -1.6778483 -14.776046 40.168022 5.654904 3.8874342 -30.475018 -17.345732 -6.5163555 23.289364 16.73627 -27.255274 28.1891 24.926615 33.656006 4.964787 -64.41185 -26.333118 16.639067 -29.748064 -34.300217 11.458548 -6.643433 10.068088 -18.43416 33.31815 27.96872 52.30641 -18.514748 7.558407 5.054905 1.8620435 7.8810415 72.428505 64.89702 -12.486761 -31.563286 31.215294 30.42988 -3.145725 -5.642593 13.82906 4.345236 47.93634 -41.586006 -28.086365 -12.013172 56.747 12.262973 34.345955 -37.146015 87.024124 -13.774417 15.943306 -80.034294 -15.851146 -18.539999 43.34436 23.40344	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl and two N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are (1->3)- and (1->6)-linked two identical branches consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues linked in a (2->3), (1->4) and (1->2) sequence. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
44566782	5.3157883 5.9832067 -1.289825 -2.8486829 -7.504726 -5.9829373 -5.075411 -2.164198 5.803294 9.631585 9.103515 -9.866044 -4.2763658 16.932407 3.65418 1.4612918 14.886812 -4.3621497 -14.521423 6.1357517 -6.564927 -16.789497 -10.030703 0.6931993 -10.921221 3.706287 -0.9242196 18.471416 -0.7660929 -9.177897 2.5140243 0.65956926 -2.544464 8.181396 15.317877 0.47291982 -3.1674979 6.00486 -9.623947 -0.26357237 -8.017349 4.0178022 15.905024 -5.523723 -4.8758755 -2.7173567 1.9734709 0.56906396 -1.4842228 6.383137 7.192149 -9.102243 6.5810423 0.3565562 3.284964 10.243469 -0.42891568 10.193422 -2.4222953 -1.7569354 9.613617 -8.972834 -3.4168105 17.630611 -5.5094275 -6.4528165 4.6986356 8.05603 0.8827901 -6.8974924 -8.28371 2.7687023 -12.330035 -2.7949257 6.9871016 -5.3851423 -1.6589353 14.462943 5.5964003 7.5844617 -2.5025446 -2.3580427 -1.2103391 9.680516 2.0632265 -6.210292 5.4093404 -5.7245655 15.378141 -5.504223 4.060368 -2.1844263 -4.229089 1.1137269 -2.6751053 8.897648 1.0586411 7.0096965 -7.8536325 -5.078273 0.99414504 -12.461319 -8.358892 1.606791 8.865989 7.0422235 -7.64914 -10.569973 -5.055919 11.002279 -11.178867 4.20347 3.2137802 -3.1424935 11.339466 -7.0362096 -0.44973195 -2.2232056 7.8584 10.945927 5.35597 4.3508177 -7.5677404 -2.5082974 11.816393 -16.277323 12.877357 4.023454 -5.264308 10.894423 3.2214632 1.817373 -13.337204 3.1266727 14.038988 6.2291317 5.8280854 3.9330955 13.293822 11.951368 -9.1505575 0.46073046 -0.07026241 4.3219767 4.0529475 -8.502952 -11.08991 6.5756226 -6.014366 -1.3415 -4.471656 -3.3634477 -12.816769 3.2875826 5.0166883 -2.6864164 8.194499 6.253669 10.827258 -6.4860873 -6.0801396 2.571601 -8.693013 -4.8631783 -14.0154085 0.9549346 13.521971 4.159311 -9.813227 -5.228097 3.7186565 9.033407 0.37450218 1.625523 -4.1252747 -5.0348783 0.50571454 11.187902 -3.3759143 2.8475387 -5.9192 5.5769014 -9.814442 -0.69434047 6.651277 -1.0115988 -6.380081 3.862784 2.5859656 1.9254103 9.608957 7.6178646 5.3018565 -7.900831 6.6280584 2.5616055 9.727931 -0.26573756 1.7772777 4.349406 4.0597906 1.9884231 7.602916 12.566462 5.0390506 6.0098224 8.678046 -3.0688617 4.0974913 7.2774177 2.8843994 -1.237 -9.822578 -7.956181 2.1462362 2.8034086 1.6804466 -1.656373 0.91307914 1.7761497 4.7912855 -8.904688 -5.918585 1.1207087 -1.9617014 -13.073231 -3.8495054 3.4758704 3.146641 5.118074 2.1050675 2.02873 4.2184763 -4.607864 2.4070632 3.1333315 6.9236326 -0.86047125 -3.214901 -12.78836 -7.6609163 1.7645116 -6.7646294 4.4343677 -5.3441253 -2.4361207 -1.6271126 7.0977616 -3.245321 -8.39871 3.388245 1.9428558 -5.7773013 0.4091453 1.1038314 9.9277115 5.777305 -4.8970895 2.0426295 2.2285552 -10.262471 1.0254706 -7.573047 3.5545735 -3.9007068 -5.8309445 4.647419 -1.5535194 5.67646 -4.1347146 2.591456 -1.732364 -4.0180855 11.676472 10.050787 1.0735555 -0.08828193 2.4476564 -2.6586864 -7.2395124 -12.185228 -4.282242 -0.9698025 2.0601113 1.9148192 -9.354101 -14.002562 0.75866765 12.290153 4.724364 5.417779 -3.5495157 20.135946 3.9875228 -7.3196254 -18.058842 1.4734354 -3.7067316 3.234381 8.169981	Rubiarbonone B is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a triol, a pentacyclic triterpenoid and a cyclic terpene ketone.
86608	2.5521085 1.14152 -1.4802723 -3.138225 -2.6439633 -0.50132966 -3.4064736 2.5207126 0.83590883 5.411487 3.4257936 -2.8045151 1.583503 6.2617903 3.2760367 -0.79683983 5.4349675 -1.4415275 -6.035024 0.08055946 -0.6248064 -6.349422 -4.0471635 -2.281721 -3.8053334 0.083412915 1.3686329 9.489347 -1.3653387 -4.3079667 0.1461622 0.3646695 -0.40293366 3.0697474 5.7944965 1.2479851 -0.1294671 3.1619346 -2.6440277 -1.5337859 0.16462198 0.865062 5.911274 -2.7914412 -2.1414263 -1.2568785 1.1925954 -0.4306362 0.43497872 4.2766805 4.100034 -4.9353995 4.6803336 1.4308373 2.5069613 1.7311441 -0.7381698 1.0513173 -0.40126935 -1.9774622 4.649179 -3.2732244 -1.171344 7.6232715 -3.1349022 -1.1560506 1.0191101 0.8138993 2.0490592 -1.0790915 -0.6397531 1.6853852 -5.77366 0.3802935 0.86354184 -0.8663157 -2.2917037 4.058538 3.0323122 0.8116848 -2.8427474 0.28349987 0.5133883 4.097793 0.815548 -2.2982275 2.1343184 -3.6892917 5.7572336 -2.4134796 0.44006637 1.200833 1.8084201 0.9363363 -0.5914501 1.6041723 2.0224288 1.1390197 -1.2982955 -2.1300592 0.82332003 -4.738516 -3.978484 -0.61971855 1.7011164 3.118767 -2.3113158 -4.3883314 0.26044142 3.3591506 -4.523575 2.132947 -1.7443717 -1.2359412 1.6107596 -3.1348684 -0.33578426 0.21813369 3.3941307 5.946877 3.296563 1.3686466 1.6031783 0.41045716 3.371643 -8.286668 5.398698 2.0045362 -2.289914 5.3342295 3.0191648 0.46312183 -5.6570663 2.3196573 5.2500896 0.89519244 0.72701055 2.4095662 7.0833273 6.5161033 -3.5667236 0.0021340474 -1.6777372 2.4316843 2.6287267 -8.287643 -2.7375383 2.44284 -6.5569267 0.82752544 -2.7007754 -1.5180588 -7.103857 2.4681442 2.8832903 -1.3989435 3.3518798 5.074203 5.706424 -3.6912513 -5.4607077 1.2704453 -2.3718777 -4.3020535 -3.291739 0.31747508 2.480998 4.0984454 -4.5977664 -0.7197776 2.206202 4.626255 -0.4879725 1.5135484 -2.2023253 -2.1207912 2.225872 5.4020214 -1.201158 -0.300058 -0.81436515 2.4289486 -3.9944947 -0.9393258 3.4321904 0.56246126 -4.569124 0.77622783 0.74776024 0.9833454 3.0289738 5.1519904 1.0751845 -2.3496356 1.8937509 0.40404606 3.0354745 -0.6498206 1.5168127 3.1678958 1.3299963 -0.61876404 3.274413 4.521139 -0.33743903 0.60094 2.212843 -2.516698 1.7017512 2.5326943 -1.0753713 1.545137 -2.216165 -5.147812 1.2961051 0.53162724 1.3528739 -0.33710828 0.7519672 -0.8003502 1.9722623 -0.20741186 -2.8633738 1.3429797 -2.2965062 -1.969549 -1.7127426 0.95392495 1.2396144 2.1519995 0.77555394 0.9422507 1.3737602 -3.6272492 1.9734436 1.6009629 2.2572956 -1.0328326 -1.3647424 -5.5257883 -1.681459 1.7889996 -0.8848378 -0.32146123 -2.4735668 0.3766235 -0.4465231 1.5995686 -2.3110034 -1.1602502 0.2805163 1.2715616 -0.69202816 0.00296174 0.68476397 1.9125983 3.1012883 -2.9513936 0.31041786 -0.6350316 -3.1578646 -1.4924715 -3.7572994 -0.35047948 -2.3701255 0.39954907 1.8703231 -0.16707093 1.7224151 -0.8642204 -0.930873 -1.3200444 -0.86190444 4.5483675 1.7766696 -1.0695074 -0.39848596 2.2681599 1.1803718 -1.8765461 -6.821721 1.7043462 -1.2884454 0.010406315 1.3526047 -3.6303048 -4.322631 0.61943054 5.5090632 3.377428 3.1021523 0.6243875 6.7164006 1.9707886 -2.438293 -6.91985 2.3655066 0.3531649 0.8380853 2.940072	Alpha-bergamotene is a sesquiterpene consisting of a bicyclo[3.1.1]hept-2-ene skeleton substituted at positions 2 and 6 by methyl groups and at position 6 by a 4-methylpent-3-en-1-yl group. It has a role as a plant metabolite and a volatile oil component. It is a bridged compound, a sesquiterpene and a polycyclic olefin.
131708318	-14.47987 23.767216 -1.3401408 4.2855473 5.0705776 -97.69736 5.988986 7.976127 43.007378 19.117496 14.350203 -25.774656 -38.029778 26.123463 36.823364 -25.681305 8.056289 -29.751972 -94.734024 53.39193 -45.60657 -54.679855 -33.301773 -25.364828 -28.02435 0.45358706 5.9259863 28.573767 -18.29814 -15.48149 -6.109213 -2.3505025 7.410883 50.616096 50.547947 15.994513 -21.68864 46.606197 2.3574593 -5.9646564 -35.344112 21.075163 4.6289053 15.2450905 -22.641315 -4.5369925 12.009722 5.8812 -16.123947 82.53816 26.861605 6.1714907 49.182922 23.773188 44.31041 20.587181 -34.361694 38.106125 -20.44616 -16.147821 29.382956 -26.811302 -1.8409101 19.529503 -44.819515 5.975627 22.141747 19.045498 10.904857 -16.667055 14.79988 2.625298 -29.996439 11.604224 -7.6632757 -38.563625 -75.78591 56.553833 20.031416 36.231827 -21.267187 -35.05105 -17.8783 22.18404 18.03644 -18.177979 0.14246166 19.818287 36.65633 -8.648645 -3.0331755 -6.1812773 -19.663923 23.984406 -7.481674 -15.682122 54.003876 -11.321886 -4.0227213 -3.1865473 7.3203382 -0.4200599 -61.330135 7.9188128 33.726738 12.144405 -19.50879 -14.769642 9.052974 16.023127 -59.450325 22.612228 17.341564 -12.241079 45.85568 -24.30474 -6.7619295 28.481054 28.245522 53.445534 45.8875 12.0673485 -47.969032 -41.864323 41.199203 -63.67936 75.49388 18.047495 -42.282722 31.956148 8.709759 5.2845955 -36.585712 67.23238 70.56971 13.360246 36.051407 -22.2913 51.484955 50.24615 -36.977825 -7.906849 8.745067 9.158579 95.30877 -26.368752 -36.992874 60.396435 -33.675365 0.58437705 42.049683 -7.0671873 -6.447341 -4.798163 1.8850589 26.913809 67.4855 21.701273 65.53159 -9.336527 -62.290226 3.04056 -43.551235 18.171005 19.309042 -17.458548 101.26041 23.11633 -55.790665 -13.781221 45.581913 41.285896 39.04518 -4.9141307 -13.092674 10.822136 62.53985 59.64658 -12.841887 -9.9992075 -33.90816 34.3359 -43.67858 3.453291 12.204376 6.8788476 6.782777 -22.33084 22.242918 0.033711843 34.139984 30.24535 28.91436 35.613647 1.3477651 5.1383386 30.15535 5.482098 0.3471849 0.47391075 -16.444773 -33.886097 39.807964 62.92465 22.927631 11.985215 -4.7680807 8.592859 6.3746824 45.07255 -9.045826 -10.1130085 -30.895908 -10.292611 -1.2060776 28.968946 -6.425773 -16.95946 3.7986052 -24.508259 -25.290964 -5.7750673 -24.06913 36.529213 -12.813673 -48.750416 -31.371746 31.501097 22.077295 24.753906 1.4401006 35.682037 10.113649 10.376802 -6.5300684 7.315088 47.17387 -1.0790042 -64.572296 -26.503164 -9.77538 -10.103987 -6.8431506 -0.35935792 13.891842 5.784766 29.898787 -38.291973 -20.483429 -16.857634 10.42662 21.720886 -14.872939 21.597216 1.5491536 26.137362 6.54517 -56.658382 -14.764048 12.92394 -16.97938 -25.058977 18.378765 0.76867586 0.8716808 -33.321102 21.426373 27.435265 28.116367 6.6263437 6.103118 -6.2653356 4.8099236 28.22906 66.730064 36.83838 -5.1902056 -29.933779 38.38626 10.502051 -16.286526 -14.021979 6.8017926 23.091908 58.64909 -49.18947 -1.4853759 -15.172367 59.220932 15.75947 44.218258 -43.75555 71.66555 -13.4223 5.86425 -54.071686 -14.914869 -20.219913 47.927185 17.188728	HP_dp08_0010 is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
126843492	8.0633745 17.001484 6.248595 -6.8166375 3.6846042 -22.010612 -3.5053942 15.470653 6.569094 13.6742935 17.183918 -11.248152 -1.2557409 9.086352 6.091601 -10.688312 8.998385 -1.6012651 -30.498066 11.447814 -21.071165 -17.657015 -17.287056 -15.736141 -17.825209 4.496344 4.9247155 17.957365 -8.897205 -14.508766 -1.0354283 -0.95694417 3.3323908 17.254108 18.300602 8.790004 6.21685 16.175928 -0.5795797 4.998988 -13.073197 1.2558162 -3.8510673 -9.474138 -14.988609 1.4446481 10.707309 -1.8129859 -3.720806 7.1013703 22.106226 -2.0030744 13.831101 9.165782 18.568743 -1.7456987 3.390233 -3.070031 -9.223507 -11.81966 7.414696 -10.999695 9.53359 12.549906 -3.5547686 -1.6477302 9.082153 1.7322251 5.105152 2.8170798 -0.29923245 8.722487 -20.304058 8.0133705 -1.210443 2.4444308 -19.694332 5.365572 6.996049 5.7508793 -7.8121777 -9.401922 -1.3740833 7.19069 2.6413286 -3.201268 12.9276905 8.709224 14.927049 -7.813764 -5.21462 -2.1896422 6.124991 4.752704 -7.7567635 2.426307 16.21906 0.25569037 6.0775266 3.363507 9.08281 8.065514 -7.8572664 -0.92412835 -2.5496418 -4.28867 -1.3487439 -1.6587458 8.176335 22.159132 -19.127378 -7.1889315 -12.430534 -3.81684 13.505246 0.8456049 -2.696596 -0.8834514 12.763055 11.736869 16.845127 -3.774293 -22.524218 -1.1336272 9.74041 -22.220655 28.027277 14.940336 -1.3686821 21.969181 11.458786 -0.3880279 -17.565882 17.4608 22.296963 2.4050443 7.0826674 1.2150761 25.269238 15.235829 -2.6264164 -7.8983335 3.9505312 16.071526 26.822998 -22.98943 -4.4948416 25.366043 -21.612738 3.0608814 13.860905 -0.07632617 -23.031479 2.618744 -4.6720586 4.233588 15.308028 19.051317 20.997482 -10.539625 -11.312463 3.1154356 -20.73284 -10.871006 6.63252 -11.194819 26.992544 12.644241 -18.561745 -2.6583943 8.100668 12.513169 10.395452 -7.1420307 2.2880435 -8.434812 22.875938 11.530246 1.857042 -3.7354553 3.461301 -1.9559183 -6.2429514 -2.4065764 9.866501 -1.1320186 -3.1328154 -2.0111504 2.586901 -1.305145 13.817795 10.947893 3.1018953 -3.6131434 -5.311602 5.098258 1.6547521 -6.444978 -3.3691764 -1.3675841 -8.890153 -10.722562 10.79747 16.975826 -0.13737267 5.5941834 2.1342237 -2.9418638 13.810811 13.1761 4.3152037 3.3029385 -1.5030837 5.914804 -0.602237 11.865869 -4.065759 8.886265 12.743549 2.102104 -1.036664 -9.822457 -8.547899 6.231259 -15.7092495 -11.945983 -2.3483455 0.019220572 2.4206328 -3.2060134 -0.9865738 14.576636 -5.2738843 -6.066706 1.9589387 2.2268932 16.450228 -4.850255 -0.4219002 -5.4275413 8.527777 1.8012143 -0.326476 -8.126546 12.237495 -0.25180483 3.8355634 -5.465673 -3.560637 -1.5643282 12.761509 10.034163 7.8138733 -0.35292453 -4.303101 8.192919 3.191144 -18.643404 -2.8846276 -2.7152014 -1.320063 -5.5816145 -3.3335123 -4.207633 5.881918 -4.392376 5.6960144 5.1060157 9.901282 -5.7153487 1.207745 5.8265004 14.662664 -0.1667001 22.978048 1.3309741 -1.4352758 -11.51142 -0.47280112 4.138544 1.0162045 -7.4281363 -11.734008 0.7612064 13.31695 -9.406322 -1.531965 -7.864622 8.290012 -4.124358 18.24515 0.78671473 16.4641 -7.7847686 2.9587262 -17.82 -4.367428 12.009036 5.7896457 6.3864746	Pivaloyl-CoA(4-) is a short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of pivaloyl-CoA; major species at pH 7.3. It is a short chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a pivaloyl-CoA.
8561	2.7706523 6.4140544 0.046713874 -5.318758 1.0711138 -4.610792 -5.8748236 4.492 -3.3035607 2.6539102 5.1816063 -5.2506084 1.3608712 0.31155342 0.046017155 -3.1266785 1.8239522 3.2055924 -8.561389 0.9259387 -3.659307 -2.248257 1.493068 -8.8166895 -1.1371768 -0.50095725 -0.5194538 6.7390103 -4.1554837 -5.984084 0.11963095 -4.0186076 -0.344459 4.04619 3.3299694 4.22285 0.051380113 8.388765 -0.8368166 4.1107144 -3.3828 -0.65413535 1.0394756 -4.743657 -5.490631 -1.7587242 1.1312505 1.1900897 -0.73954487 4.7435856 7.709045 1.0902436 2.7578459 4.270502 1.0799146 -4.5672727 0.12310655 -4.3653626 -1.7948741 -0.47241703 -1.3642133 -4.7315125 0.1168544 7.299329 2.2563322 3.2019944 0.042366028 -1.7046748 2.292806 2.5240674 -0.8655 0.53305703 -4.60145 3.2949278 -2.110085 0.61511827 -4.935346 6.1183143 3.3180704 4.6187587 -2.9574575 -2.9099536 1.0273747 3.9255872 -0.47520208 -1.8656235 0.45211762 1.4306504 10.460012 -3.5097804 0.88049453 0.82412523 1.481094 1.8050828 0.45541477 -0.4841164 2.8181577 -1.8458856 0.7231475 2.356873 0.6039868 0.99495006 -3.6857147 -1.9316624 -2.8169394 2.266769 1.4322679 -4.4291053 0.8923681 5.9270406 -2.431164 -0.5397278 -6.543632 -0.4503455 3.7166605 -0.24732089 1.3280859 3.8191867 3.0050707 5.557212 5.2414494 -0.25184292 -5.427446 -2.2831886 4.3854604 -9.815176 6.9204655 6.3444734 2.6024544 3.9893935 8.475782 -3.131638 -6.483239 6.090578 5.533693 3.0209584 -0.09950492 -0.6021348 6.769657 4.5348954 -3.4988918 0.42721677 -3.1571345 2.1361835 9.209997 -10.564283 -3.0125651 6.2718 -5.648355 2.7860818 5.0515842 -0.7650155 -7.0453644 2.3854668 -3.0658169 2.0366511 5.131089 4.3947105 8.07273 -4.4944625 -7.017646 -0.5621388 -5.225064 -3.7500207 6.0312524 -2.022866 8.9925785 6.648361 -7.264019 2.4618807 4.281272 5.8903112 2.698211 1.2705777 0.5138943 -1.6090403 9.205675 4.5754914 -7.9507694 -7.0915174 3.9524434 0.10633737 -5.7524157 0.07828027 4.537081 2.2022488 -4.602604 2.5816157 0.38832307 3.7457 3.1906157 5.544954 -0.8041812 -0.67468023 -2.6026628 -2.2543669 3.051365 4.008421 1.3877175 1.2619294 -5.293696 -4.683716 0.870214 5.0959854 0.17648478 -1.8150713 1.5614741 0.41594222 2.5678167 4.206804 -4.20081 0.66615945 3.8351002 -4.279431 2.8671365 1.9211957 -5.135882 -1.2073864 4.7318463 -1.6207454 -0.28456092 0.94843096 -6.862941 1.9259652 -12.383781 1.279025 -0.119470224 -0.18115106 -1.5012994 0.1948115 2.42921 5.759706 -2.3269572 -3.6589527 -0.7307248 2.4367986 5.3772736 -0.09621395 -2.4487014 0.4597474 0.64549136 -1.5204197 1.3593609 0.29677382 0.6508316 -1.7733146 3.9637973 0.35745376 -3.9264417 4.14572 4.475607 1.9977809 1.6936207 -1.8740456 -1.6466697 -1.3765383 3.557402 -5.1884537 -0.8852453 -5.105625 1.1351385 -2.9865377 -4.06709 -3.5559568 1.609517 -1.166657 -1.8852537 -2.0669699 3.3268497 0.21726573 0.29513124 -3.719581 3.5954037 5.5599394 5.191709 1.6901876 -1.3267758 -1.4717352 2.4132814 -0.92364377 -5.1732044 -4.4408946 -3.7653222 1.8790116 5.396992 1.0756764 4.802948 -3.5599084 3.9103277 1.5105947 5.5344253 2.7565975 6.653355 -2.2617123 4.2761354 -6.016947 2.662589 -0.38426864 1.368146 6.1632304	Dipentyl phthalate is a phthalate ester that is the dipentyl ester of benzene-1,2-dicarboxylic acid. It has a role as a plasticiser. It is a phthalate ester and a diester. It derives from a pentan-1-ol.
5459958	0.6163883 1.673596 0.16868207 -2.9570627 -1.176262 -3.2853916 -0.38996154 2.6786969 -1.4280351 1.3989209 1.1096987 -2.8513417 0.06702294 -1.6063817 -1.3880221 -3.0639272 0.50485826 0.6977016 -3.2405732 0.8929644 -2.706026 -2.7503264 -1.336784 -4.7940593 -0.6832641 2.597698 1.3691595 2.8494754 -1.989785 -3.6188667 -1.8168118 -3.0414412 1.0498514 3.668684 1.7044274 2.297451 -0.9082013 5.198826 0.013952125 4.9556313 -2.1950607 -1.5152256 0.66133213 -0.62946457 -4.568033 0.8982408 -0.6689161 0.9572607 -1.3644364 1.956627 3.0380423 1.0702308 2.4763079 3.8368185 2.043872 -0.86619604 1.0465539 -1.214444 -0.042824954 -0.9262418 0.45933583 -3.4133308 0.6057492 3.3640368 -0.10014823 0.31908503 1.091303 -0.20759204 2.150414 -0.8621168 1.6060994 1.6854687 -2.5910406 0.38709182 -1.9998064 -1.4895484 -1.4525892 0.66508025 0.21812871 1.0452635 -1.9782467 -3.4002638 -0.8270902 1.8660007 1.2121964 -0.6640887 -0.6788315 2.977216 1.9508462 -1.1181035 -0.36764535 2.8586679 1.0935036 1.24128 -0.48875237 0.17341219 0.98503435 -0.7843936 0.2009655 0.7985854 1.6638147 0.10711691 -2.5534747 -1.8625228 -3.5721283 1.2347066 -0.64252484 -0.78007376 1.1149926 2.6427398 -1.4846663 1.2189013 -3.2957778 -0.4237396 0.15607767 -0.3531773 1.3274131 0.96061206 1.1243075 3.189553 3.5919664 0.21624893 -2.5519803 -1.1341307 0.38079238 -3.7021925 2.6763442 3.6231582 0.08551631 1.342177 3.683978 -1.9057846 -2.0863602 0.9715348 2.6121826 0.026818343 1.2966598 0.43833262 7.2603235 0.19888705 -1.711402 0.3190289 0.09963952 3.4477782 4.5094643 -6.00613 -1.9026718 3.4643095 -2.1388712 1.2447479 1.0065284 -0.25301328 -4.1255465 0.10833856 -0.88357985 1.0001366 3.9228613 3.4758067 5.243924 -0.45869246 -6.112393 1.3155947 -1.5031469 -2.967611 1.7721329 -2.501344 3.430636 3.1238482 -2.7791967 2.5190728 1.1550521 2.1106482 0.8188538 0.8152249 -0.37143922 -0.5257689 5.128603 2.7264788 -2.756154 -4.2818847 2.481256 -0.68587315 -2.8631642 1.5896397 2.9130464 1.3229809 -2.4076262 1.0037647 1.1388575 3.5663722 3.4304733 4.8337865 -0.22588065 -0.4924539 -2.361002 0.77031124 1.9673907 2.956633 1.5061305 -0.94580024 -4.3585515 -0.2470766 1.5554212 3.4461453 -0.74976176 -2.5534341 1.3502619 1.0474263 1.218637 1.5806285 -0.8825759 0.44626826 0.95979077 -3.181666 2.8572311 -1.5858257 -4.1822176 -2.3032181 3.469322 -0.11764592 -0.7762916 2.4763682 -3.2229888 3.147586 -6.24191 0.25620532 -0.48692438 2.00239 -3.2141788 1.5373207 -0.025984403 0.6829288 -3.162715 -2.0152373 0.7385907 0.7647236 4.480803 -0.38452828 -1.4891949 0.3053112 0.8186438 -0.4426998 -0.5879767 -0.579084 1.621525 -1.5634125 0.92230225 0.39905593 -2.0589125 1.0793085 4.0641165 0.07734601 -1.807238 0.91478187 -0.05693902 -0.5763341 3.7561235 -2.3846133 -1.7567282 -2.6638405 1.4177618 -3.5958729 0.3382429 -0.9900874 0.4426341 0.87655604 0.48837912 -2.2876434 2.6914475 -2.2808816 -2.5127583 0.52974486 3.8990953 3.1788151 0.98185205 2.9794936 -0.784251 -1.4597865 -0.7466332 -1.6198413 -3.021486 0.41619974 0.1117761 -2.1893003 2.9816194 0.06067108 0.6570529 -0.47469458 2.8239117 0.7591029 5.79244 0.25823557 2.717622 -0.7127742 0.14044476 -3.405248 1.3438498 -0.21504563 3.9903748 2.5363004	Pimelate(1-) is a dicarboxylic acid monoanion that is the conjugate base of pimelic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid monoanion and a pimelate. It is a conjugate base of a pimelic acid. It is a conjugate acid of a pimelate(2-).
134160288	1.4569793 9.305356 1.9124115 -3.770694 1.1879568 -18.736927 -2.6636589 1.7978286 7.597607 6.8888054 3.6148174 -8.073774 -8.204796 6.1409836 3.5618188 -5.313902 8.361245 -2.9361424 -28.052397 11.231933 -6.8110948 -20.423592 -16.948595 -12.684063 -13.137541 9.961813 1.5240787 15.229319 -2.196713 -10.385494 3.9843469 -6.529307 4.410054 15.956625 22.044926 2.700095 -7.244077 19.546309 -2.0694165 2.34324 -13.536985 0.77189255 6.822362 1.6808256 -10.539534 -5.5168924 0.10796037 3.7035074 -4.5014205 20.239899 12.508036 -3.7554562 12.637215 4.40547 15.231419 2.340457 -2.063479 10.374809 -0.23217787 -2.4466581 4.4140577 -17.1534 -0.73292047 22.214602 -4.562632 -1.6322665 5.812001 4.9698205 1.1112764 -8.684973 -0.88285124 1.92415 -10.841857 6.439406 2.9660244 -2.5593095 -12.426313 14.388162 -1.7047913 5.1016364 -16.062902 -5.987406 -1.0043719 8.646359 4.751698 -6.4886007 4.904655 1.9288576 14.238343 -6.3780904 1.2173027 4.148382 0.9985771 2.9553592 -5.194075 -4.9209113 6.3600664 -1.9360235 0.39072478 0.35595557 11.292612 0.85738295 -12.657221 -1.4017489 5.343519 10.109289 -0.16991965 -0.7532535 0.721601 12.526254 -7.5338807 8.637771 -1.0683596 -1.7812792 16.634417 -10.089258 -5.7851567 5.1013246 16.337723 14.818462 11.390129 8.09136 -14.689384 -4.998564 10.413317 -29.093891 21.829037 12.60546 -12.277139 12.069156 3.6368942 0.98824286 -14.553668 17.361404 25.84478 3.5169158 6.6137037 3.155585 22.870262 13.261026 -6.2993994 0.6629413 3.952966 8.956132 21.521479 -16.61002 -12.521295 21.680742 -16.309782 0.5293591 6.3820405 3.5119538 -8.5948 4.5956397 -1.8190953 7.8834925 17.753149 14.909881 23.19868 -6.9231257 -23.390354 0.72266614 -10.000847 -8.17126 5.5150533 -1.8268284 30.90001 15.53344 -14.293025 1.7955098 8.5513115 12.659456 6.6383095 -3.4002964 -5.6213303 -1.3775029 20.268177 13.32431 -11.7531805 -8.264793 -9.899688 1.0728306 -16.250998 0.98278046 7.9649887 6.287535 -1.8079076 -6.8497057 8.521435 3.1432586 12.728221 10.563648 -0.06681076 2.6912568 0.075511396 5.792672 4.252821 4.983138 10.666376 -0.28128785 -7.040069 0.18253532 5.9670486 18.951504 4.4150295 -6.9930267 2.1443071 -1.4982517 1.3168529 5.935912 -1.071666 -5.7795677 -5.252088 -14.807072 0.020020068 7.72373 -5.262431 -2.561329 10.043308 -4.343001 -1.0383059 0.08940622 -8.003217 10.6968775 -18.30565 -6.5216846 -11.969528 3.0335197 -0.78301185 10.28193 1.2980762 4.1867805 -0.8291074 -0.4087504 -0.48550123 2.4760253 17.668648 3.2986667 -16.756933 -7.821646 0.53557706 -5.138136 -4.2471976 -2.4620898 8.688291 -1.3938868 5.8431754 -8.796528 -8.8924675 -3.0633032 11.258109 2.304644 -4.9832745 7.376944 5.1754937 7.986508 8.209142 -18.68528 -10.111387 -0.43900836 -8.108057 -7.8628917 -0.2826795 -3.4817183 5.1983504 -7.7662373 8.616809 -2.6820695 15.054836 -3.661752 -4.211676 -2.025099 4.134285 8.044964 19.398779 17.135414 -2.3602836 -5.936221 3.2106562 1.8272938 -5.8354826 -5.7276077 0.7180186 2.0173147 12.186398 -4.8847284 -10.884825 -4.308985 15.634852 6.2906866 13.609834 -4.939834 23.893192 -1.6777856 4.8869042 -21.503952 3.4372015 -7.4475155 10.114418 7.545361	6,6'-dithiodi{1-[4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy]hexane} is an oligosaccharide derivative consisting of two 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.
193425	5.096244 20.155817 3.512361 -6.532962 4.394341 -26.087917 -2.1308088 13.979857 6.300214 12.467316 14.719178 -14.013046 -0.8935402 8.867177 5.5627112 -7.58386 7.5330524 -2.4388618 -33.214905 15.261353 -19.838634 -18.147245 -19.564953 -15.181743 -16.998161 5.102557 4.860897 18.048729 -6.7041297 -14.337458 0.010208794 0.16786651 3.14006 16.060091 19.299982 7.9871492 4.208752 16.82156 0.57546216 3.6602492 -11.799986 3.1823826 -5.325012 -7.9720035 -18.475554 -0.089823335 7.930376 0.40089652 -2.2022486 10.271208 20.577412 -1.1403214 10.5784445 10.978253 18.597174 -3.6896317 3.3200965 -0.52769274 -8.274294 -13.211177 4.2571154 -11.310987 12.392699 16.597233 -8.095935 0.093176305 7.321523 2.7894676 4.980938 4.7564697 0.74544513 9.541051 -22.283531 8.0013 -0.8646263 1.9735842 -19.444523 8.045321 5.7268896 7.7047772 -8.779078 -8.992904 -1.774993 9.733521 2.5382853 -4.2645845 11.800886 6.197757 15.993905 -9.303116 -5.485422 -3.1452148 5.9082265 5.7654643 -6.849063 1.2001027 14.886303 -2.4237485 4.185442 1.4309413 10.00515 7.715807 -11.654684 -2.4589868 -0.03586994 -4.3545074 -0.76106095 -0.31066108 5.7370934 21.30869 -17.181047 -6.532807 -12.140963 -2.087211 13.700427 -3.609848 -2.4222772 2.8922415 12.60706 13.063783 14.9375725 -0.79529 -24.312654 -0.3155896 10.44886 -20.29353 29.693447 15.267289 -4.033468 19.554625 12.991446 2.618763 -19.6327 19.772663 26.615286 0.4276837 6.6609306 0.7868449 28.203108 16.848936 -1.7224407 -6.2887044 3.3816383 16.754465 27.14039 -23.626795 -6.749446 24.862986 -22.639025 3.8432264 14.911248 -0.22521321 -24.381462 4.538285 -5.458445 4.6773 19.954708 19.908812 22.697918 -12.721162 -14.209192 1.0017643 -21.6587 -10.389865 6.050255 -12.031494 31.129402 11.537846 -16.525087 -3.3607972 5.4880753 12.004768 12.6361685 -5.36176 0.83539146 -7.5314274 24.461882 11.784256 -2.1481092 -4.7832017 1.9478321 -2.9632938 -7.493494 -0.66306436 14.771902 1.6846561 -2.7569127 -3.350111 2.5380905 -2.0563552 16.4753 11.307273 5.2795167 -6.381482 -4.2782135 6.9764266 4.2592635 -3.8939621 -3.1660407 -2.360147 -8.0309 -9.932578 12.397673 17.044275 1.6441226 4.00356 3.5614436 -2.8317885 12.87654 13.8376045 5.9432874 3.5007389 -0.9468161 4.9251637 1.6654063 13.448622 -6.0504074 8.844866 12.345273 -0.34665942 -3.483645 -8.499383 -8.308701 8.32964 -16.039581 -9.953404 -5.7667036 3.4988558 0.8517815 -1.142763 0.47281712 13.443817 -8.203847 -5.1703525 0.5376309 2.4699922 15.944998 -4.3661346 -3.6650355 -5.9732676 6.071597 2.185343 -1.3345718 -5.1810074 11.455885 -3.4394672 0.57673836 -8.390522 -4.421139 -2.5048811 14.322886 8.272473 5.003007 0.9697822 -3.397322 8.318849 3.5308702 -19.429756 -3.5276864 -0.7985601 -3.52775 -9.232707 -4.872502 -1.9213506 5.388395 -3.0295928 9.178046 4.0799384 8.713984 -7.4277267 0.5998758 5.555657 12.372206 -1.7427537 22.984947 3.8270826 -2.978595 -12.695121 -1.2401086 2.3592873 0.8924605 -5.744749 -7.616048 1.5627164 12.192854 -11.240505 -0.6849548 -5.2958903 9.021162 -5.8530307 15.59498 -5.025504 15.407466 -7.870688 0.39025337 -18.516895 -3.9590662 7.9505134 7.3007402 6.7636333	2-methylacetoacetyl-CoA is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylacetoacetic acid. It has a role as a mouse metabolite. It derives from a butyryl-CoA. It is a conjugate acid of a 2-methylacetoacetyl-CoA(4-).
5282247	5.8960886 5.5377297 -1.5083792 0.22519703 -4.7432957 -0.1974165 -6.830854 -2.0810485 -4.216994 7.468049 6.176739 -2.0407624 3.5975342 4.7525167 0.73878586 -0.36373967 7.695648 2.479714 -8.561326 4.905183 -0.84344244 -0.06629968 -6.4565334 -3.2487025 -7.598381 3.9286563 0.29176468 11.569316 -0.9096583 -5.966657 -0.022870183 -0.23099889 -1.6179794 6.383364 12.942128 -1.8077041 -0.19498277 3.898106 0.5612342 -1.9053802 -3.6864672 -2.3242652 7.2750025 -0.1539066 -3.766583 -0.80883026 1.960948 -1.0846634 -5.540769 0.43074584 6.8040195 -1.1622763 2.9671614 1.5165999 -0.6468826 2.0323524 -0.5016476 3.5387511 -0.49040353 -2.0212533 1.7001423 -5.613395 -2.3009126 11.6407 0.21667273 0.27454585 0.75543344 -0.12543452 3.6659007 -6.4496603 0.35767835 4.5500884 -2.7170641 -1.5795882 0.24112256 -0.505506 -2.4900372 9.439416 2.6907437 4.741682 -2.76534 -0.70081854 1.4830124 11.529413 0.38687983 -5.12066 2.6258771 -3.6841674 10.931388 -4.692857 2.8831887 -3.3397198 -0.0061072633 0.3124783 -3.3844407 3.9694228 -2.2231803 -3.1780772 -2.2707298 0.93356276 4.0857506 -2.963451 -4.7238784 -0.27502206 1.9465203 4.5300403 -2.261861 -2.6806836 -3.5278177 8.071116 -3.647173 0.7162861 -0.40507624 -3.3775356 3.9090252 -0.91079855 -3.4229622 2.4712691 4.2281423 5.9577074 2.6273382 -0.25443625 -0.96348655 -0.84240884 6.714241 -10.716021 7.6180034 4.995063 -1.5500568 7.177725 3.4833183 -3.6714246 -7.3962803 2.133601 6.5324664 -1.1500822 4.6477304 0.28666145 5.2150297 3.242806 -0.21521793 2.1525698 6.7677703 3.807901 2.1080813 -3.8957312 -6.893724 8.539506 -2.9601755 0.10709087 -3.3871922 -0.84747005 -3.389936 1.9406395 2.5958097 -0.9007468 0.4738958 6.0167966 4.742574 -1.7826811 -4.718881 2.2350624 -3.5364845 -0.7893597 -3.784148 -3.3745716 6.3609576 5.6131945 -1.5286272 -0.46254134 -3.932186 3.0807433 1.1184056 -1.5007108 0.07021373 -0.76544917 2.178173 0.44589093 -3.4401965 1.549264 -1.3522065 3.1177816 -3.7896194 -0.2660278 4.321936 0.78492117 -1.6546673 -1.8586936 0.9769581 2.4470136 7.1529474 6.789437 2.2516587 -4.41976 1.8339046 4.2829103 6.043178 0.736129 5.7122173 2.7370753 5.310886 1.9467831 3.8020744 2.1894422 5.3852863 0.87425107 0.65646106 -3.7756739 -0.027415134 1.0037374 0.67484325 2.4081604 1.7108259 -5.03802 7.018577 1.0166332 1.1573591 -2.6125312 1.8945724 3.0195868 4.65666 -2.4165134 -1.8070115 -1.3980219 -4.6287117 -1.3914075 -5.1533732 -2.8655071 -1.5748641 5.3869042 -0.30668223 0.7400396 3.7629244 0.5558512 1.1843628 1.6558927 2.621806 1.0815234 -3.2148259 -6.9608164 -2.0484846 -5.3387227 -2.6283686 0.019772097 -5.257348 0.7500863 0.6254618 0.997538 -5.101198 0.7355208 3.9234018 0.5324176 2.951553 4.6496534 3.0833335 3.023795 5.428204 -5.0314217 -3.5428011 -3.3844593 -3.472899 1.7826821 -4.6927295 -3.6393569 -2.363036 -3.4122705 4.7866883 -3.1346684 7.1170063 -0.15326813 -3.8666525 -0.6402022 -2.3623362 5.4911704 5.4388666 0.89121765 -1.8083042 2.231525 -0.41494983 -6.4563227 -6.274525 -3.5255382 -5.0954146 1.1294142 2.0972157 -1.3897061 -7.413538 -3.1960754 5.3374066 5.3868217 1.3331723 0.39692062 7.694494 0.68520516 1.6745106 -5.082772 1.4510759 0.029208235 1.9410772 3.3834243	Histrionicotoxin is an azaspiro compound that is 1-azaspiro[5.5]undecane substituted by a hydroxy group at position 8, a but-1-en-3-yn-1-yl group at position 7 and a pent-3-en-1-yn-5-yl group at position 2 (the 2S,6R,7S,8S stereoisomer). It has a role as a metabolite. It is an azaspiro compound, a secondary alcohol and a terminal acetylenic compound.
2141	0.2868619 4.227253 0.45823312 -0.58893687 3.620149 -2.930346 -0.15286142 3.5360994 -1.2887412 3.5015252 2.621377 -3.000417 0.09038669 0.116987355 -0.12686181 -1.3733217 0.24857886 -0.80424887 -6.1970577 3.4918156 -4.2609715 -3.3337471 -5.4612994 -5.124803 -2.1903663 4.6020527 0.84764856 4.0232544 -2.3734212 -3.2100782 -1.3767949 -1.0460349 0.7490492 4.0276117 2.9615288 1.8846031 -1.8559887 5.2725267 -0.43189633 2.2205021 -2.4384065 -2.1495624 -0.54109603 0.41824764 -5.644236 0.21130103 1.6251618 -0.1305612 -1.1307865 1.646077 2.3646646 0.111525625 1.9796098 2.5293562 3.1853135 -2.554097 2.4935684 0.16737734 -1.088779 -3.5623353 -0.6427358 -1.9452038 4.115466 5.1110253 -0.20158249 -0.02453551 0.25093776 0.94445103 -0.742254 0.958778 0.5153403 1.7718556 -4.0265713 1.8597293 0.26349425 0.048123457 -2.1877322 1.9682022 0.8198487 1.5150255 -2.7639723 -1.4225686 -1.5262804 2.4913487 -0.08718194 -0.91841775 1.1272172 1.1209974 5.1017184 -1.8243695 -1.3872652 1.4189029 1.2329917 1.1901737 -1.4855202 -1.0350256 2.0291708 -2.0380566 2.371571 3.2999322 1.9788704 4.0088077 -1.8608311 0.35708582 -1.6011833 -0.6761598 1.5671233 0.7980782 2.0896473 5.4282703 -3.9293814 -0.8720567 -3.1478283 -0.06506268 1.5850931 -1.321459 -0.7267842 -0.59260756 0.7955562 3.900743 2.6828048 1.4792337 -5.9211273 0.675221 0.438752 -4.128568 4.557321 2.4820871 -0.110110365 4.5325227 4.883037 -1.1804866 -1.779848 3.908948 3.871047 -1.099213 1.1835258 0.58161604 6.071568 2.8767686 -0.16690406 0.541142 0.9336103 3.8722405 5.319056 -5.1794996 -3.0821846 7.184359 -5.4910274 2.0198581 3.9492354 0.9692871 -2.1654782 1.2592982 -3.1874208 1.965095 4.658121 4.433321 4.8631964 -2.6577075 -3.483 -0.0068812743 -5.0848737 -2.3192613 3.4793055 -2.4057279 4.7048087 2.99812 -3.1077409 0.5628047 0.3452993 2.1855037 1.4837401 -1.1003155 0.32162926 -1.7735268 6.973888 2.7165189 -3.7807794 -3.9768877 1.10374 -0.9247087 -1.7667295 -0.9474818 4.188097 3.1857545 0.7512383 -1.758088 1.6785913 0.91977507 3.6932187 4.6806493 -0.050676942 -1.3986902 -2.3635507 2.5863497 0.51937944 1.6687822 0.7804773 -1.2975477 -3.4911323 -3.981541 3.430339 3.4079723 0.5859951 -0.3930686 -0.41247287 0.85210085 1.3259479 2.155318 -0.83066905 1.3221233 1.2962667 -2.1159506 1.443292 1.5585607 -3.5511925 0.8352569 2.7644258 0.5392216 -0.87722474 0.7502533 -1.1097152 3.042367 -5.705634 -1.7534616 -2.1474347 0.29241028 -1.0276039 0.44981688 -0.5170891 2.1678452 -3.0715468 -0.7689533 -0.4470089 1.1427989 4.071042 -0.055689394 0.2895293 0.38161394 1.4385527 0.44127747 0.97605777 -0.11415747 2.6890159 -1.1564728 1.6115198 -2.386826 -0.7192164 0.9272732 3.9726653 -0.03569078 1.0474265 0.86490023 -0.6135292 -0.602817 2.0135605 -5.472863 -1.2801957 -1.1274523 1.8152514 -2.6427364 -2.25176 -1.879389 3.5068026 -0.74010795 4.5076756 -0.5881106 3.949897 -1.5358367 -1.6419865 1.570271 3.806576 -0.70946765 4.020974 1.7722294 -1.2520708 -3.7733176 0.6676235 -0.9339662 0.5426071 -3.6130176 -2.6967287 -0.7123829 4.7874837 -1.4844352 1.4674721 0.79031605 1.6848876 -0.43886107 4.067825 -1.3815374 1.9268025 -0.5534382 1.8419224 -3.6015098 0.2898388 1.8409097 1.9047148 1.9994268	Amifostine is an organic thiophosphate that is the S-phospho derivative of 2-[(3-aminopropyl)amino]ethanethiol. A prodrug for the free thiol, WR-1065, which is used as a cytoprotectant in cancer chemotherapy and radiotherapy. It has a role as a prodrug, a radiation protective agent and an antioxidant. It is a diamine and an organic thiophosphate. It derives from a cysteamine.
73393	6.3421745 9.29489 -3.4031718 -1.3222321 -1.765072 -7.0703487 -12.730626 0.36304694 1.6254396 6.3728766 4.802418 -4.201523 -1.2887017 12.601521 1.2054406 2.2984335 8.309187 1.553947 -4.0735545 6.217672 -3.9611166 -2.4663234 -10.515141 -3.888451 -5.5314484 0.017097265 -1.0928713 12.394451 -2.4479651 -3.8180947 0.93965596 -2.7525005 0.79424727 4.248143 5.7404194 -2.3408298 1.0569667 4.455064 -5.5312486 -2.8891306 -6.6600094 3.6188164 11.839518 1.4430138 -0.64524925 -7.311396 5.8591037 -5.4923205 -3.459144 -1.0498772 7.5806155 -7.3622866 5.2565885 -0.45327997 -1.1328483 1.6838691 -2.9545944 2.2803073 -4.1476874 -0.0022065677 5.20265 -3.358327 -7.3907523 9.759094 0.36927462 -1.8645585 -1.0071553 1.7081865 -0.14805111 -0.4179006 -2.9342206 1.8681614 0.9129649 -0.058163837 3.7559462 -4.8507924 -4.9748425 10.200238 7.9619637 6.293569 0.7129716 -3.1946254 1.8115329 5.777001 -2.3904612 -5.9784527 4.681534 -3.6992414 14.362293 -5.9604945 0.20187959 -2.3269382 -2.6662898 1.4022739 -7.152151 3.6190434 -1.1847255 -1.4507862 -6.3567863 -1.1288836 -0.022260595 -6.6480074 -9.096334 0.88003314 5.921974 4.9211864 -2.2638683 -9.671453 -3.7947342 6.8151183 -2.8410494 0.5089744 3.1212018 -1.5956877 10.637869 -5.088957 -1.7492869 -0.11923572 6.555111 4.856093 1.8941586 0.47482058 -6.173493 -1.9541951 10.898047 -11.6888075 9.986464 4.5086436 -1.2361354 6.6059766 1.6397054 -0.16268465 -9.545004 3.9319437 10.943908 4.747884 5.5526834 0.754534 2.5149794 7.000447 -2.1076665 1.5089734 3.703524 2.0553226 4.6198483 -1.9486771 -4.624316 7.885439 -4.2348638 1.7360082 3.8616772 -3.8133447 -6.7160563 -1.0725706 2.9116004 -1.1683477 3.8131561 3.363049 3.6192288 -2.7817779 -7.2831845 0.29333457 -9.561336 -2.365839 -6.590588 -3.4760222 12.830649 2.9845376 -7.7059293 -4.55394 0.21076804 -0.783046 6.925053 0.3948804 0.4261854 -1.991045 0.19968805 6.597063 -2.6624782 7.8564987 -0.10999489 5.873372 -8.08018 -5.3501763 3.4645488 -2.114081 -3.3348186 2.139652 -0.84493005 2.0767722 9.426848 0.7158959 2.3013973 -1.8593736 -3.2758877 1.9680998 5.2366757 -1.2165554 2.2416246 4.6386046 4.588449 -6.2198815 3.5037482 7.147274 7.8615427 4.3006635 3.6662927 -4.7692747 3.7709174 6.4599953 1.0180142 -0.29364917 -2.9776433 -2.0007932 -0.25225112 2.8463807 0.8986431 -3.7457147 -2.058479 -2.0184662 6.9674234 -11.067651 -3.5983658 -3.066272 -4.079451 -8.495023 1.9811804 -4.8960094 1.7998664 -0.2620715 4.228067 3.6322904 8.979665 -0.14319593 1.431627 3.9973786 -0.31375453 2.8672915 -1.6679789 -3.7175844 -3.4462748 -9.84582 -8.762808 2.0579495 -3.5428019 -2.6608486 4.907054 4.886577 -2.8533955 -4.8255663 4.2543077 8.221653 2.1840677 -2.5478137 -1.3688335 4.58561 5.2639976 -6.516237 -1.3358018 -3.762755 -3.6577685 0.27366522 -5.181654 -0.40807945 -8.629202 -6.1896715 -2.7049363 -0.9915583 3.0314815 3.10389 1.2853502 -2.568769 0.032880098 11.155008 11.20592 -3.9074104 1.6730193 0.73163795 -6.2396016 -4.4112444 -11.328277 -6.7372413 -6.5670476 3.7824278 1.6590447 -7.802234 -5.9044304 -2.2147489 5.130201 1.0501717 1.2465787 0.9017245 13.5478 0.37325454 3.749206 -9.78118 3.0721745 -3.1530905 0.84965897 6.9551907	Strychnine N-oxide is a tertiary amine oxide resulting from the oxidation of the non-acylated nitrogen of strychnine. It is a metabolite of strychnine. It has a role as a plant metabolite. It is an organic heteroheptacyclic compound, a monoterpenoid indole alkaloid and a tertiary amine oxide. It derives from a strychnine.
51351704	-2.8744187 21.941248 6.8160076 -10.274931 -0.64601094 -48.403416 3.7847786 7.0992374 23.463451 17.54901 6.875814 -18.119858 -14.283713 18.207933 14.378315 -13.686809 15.359271 -17.006674 -64.64638 21.739922 -15.448459 -38.802814 -31.241138 -21.619377 -26.788187 4.0558653 8.361252 32.261024 -3.6492376 -20.4091 2.8258724 -3.4789412 8.239443 23.344828 48.947617 6.5336723 -9.589264 28.966604 3.6667278 -1.0831923 -18.724503 6.549652 -6.3122153 -7.7730913 -19.540241 3.7689788 -0.2822806 16.292334 -2.3936203 49.02459 26.572489 -11.352232 29.760586 13.358493 40.914623 -5.5971174 -10.425062 16.619919 -11.612696 -14.628719 13.848216 -24.101494 7.2425413 27.23606 -17.265617 5.03601 13.045775 3.2952306 8.610442 -15.309039 7.169163 15.832944 -38.02849 14.549583 -2.8432312 -10.734846 -45.8935 29.594845 2.1817195 2.117681 -27.536146 -15.565023 -14.275008 10.468582 12.527297 -6.1655083 24.659636 4.7757673 28.20626 -11.398741 -5.00281 2.628359 10.701028 8.0065365 -6.515261 -9.6535635 27.38372 4.3451605 7.1262984 -7.713143 27.11593 2.1353252 -37.803406 -6.6109123 11.230788 12.558489 -3.3194335 0.5791328 10.79894 20.808975 -23.344414 13.2070675 -5.740493 -5.004787 30.457645 -23.273428 -14.031283 14.289318 29.133444 29.862492 31.52228 10.337619 -22.8818 -1.808933 16.102016 -59.68708 47.94883 30.020903 -28.55633 28.8958 9.888103 7.196465 -38.886044 43.184452 57.261063 6.1705527 13.455372 -1.8625126 55.671806 38.481953 -24.487778 -0.55886894 4.651092 18.606276 56.738403 -43.245148 -18.812017 43.62141 -43.833668 8.01192 16.205954 8.525821 -40.075493 15.56257 3.2489753 12.427526 46.922432 38.098137 60.25166 -16.095123 -53.97263 6.1705966 -27.10387 -11.607828 16.61057 -8.642763 64.78427 27.32671 -32.97197 2.5801992 23.796505 37.98575 17.865366 -2.4584372 -14.035921 -5.0721345 46.130257 37.737247 -12.088759 -12.664413 -22.340021 5.622114 -28.758045 0.09995855 13.848037 -2.495961 3.0836492 -16.686401 8.505112 0.5840068 16.75755 28.259117 10.005316 7.810259 2.1148536 18.399336 11.670086 2.4903178 4.4967217 9.729806 -4.205444 -4.0346546 19.43833 36.782402 12.306263 -4.1205816 -2.800208 -2.570531 3.868433 21.29119 -1.1678982 -3.4164536 -17.236174 -17.443558 -8.658592 16.733883 -3.3988612 1.8090494 22.948555 -13.9879265 -8.123146 5.9740496 -9.797839 25.42189 -23.748102 -16.142189 -26.706415 10.210134 8.256972 14.529449 1.5668616 9.966415 -0.58335185 -4.116419 -0.78572726 3.6148796 30.790583 -8.677432 -35.38674 -21.889313 -7.0388927 2.386015 0.9025453 -11.38047 19.15173 7.9188766 1.2040002 -17.213863 -8.949076 3.7308612 11.658549 6.7371583 -9.608342 13.750897 15.07454 16.249653 4.6872883 -39.889496 -17.354273 5.9042444 -16.453232 -23.74228 0.33222747 -4.045713 9.451934 -2.7164016 20.138626 14.676152 25.804379 -9.21368 -3.0495214 -0.41901132 9.000616 0.9266088 36.90706 38.87132 -5.347163 -17.534359 20.134321 14.022803 -7.454031 1.3546394 -4.36819 -1.7680385 28.7069 -22.850931 -12.715684 -11.748636 35.921806 13.021989 20.36685 -10.7755575 42.8797 -4.18315 9.475054 -39.91583 -6.1088767 -1.4160812 21.43879 13.046304	Alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man3GlcNAc2 branched pentasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
16124	0.71418846 4.9944334 -0.40307742 0.7071063 -0.10644746 -3.5208035 2.6636515 3.2571392 1.2174004 2.2801168 2.7638164 -2.0275218 -1.0517919 2.276968 -0.036909476 -0.38123953 1.1162413 -0.10319746 -5.5908394 4.175686 -3.5340233 -3.5738397 -4.673077 -0.6525802 -3.6880634 1.3354311 -0.7969027 1.9976382 -0.89769846 -1.0254781 -1.3038023 0.97261053 2.099155 2.198189 3.4417133 1.4506639 1.0115925 2.2088847 -0.053317636 -0.7228558 -2.8059 1.0758752 -1.7504066 -1.507875 -4.0893145 1.9842812 2.7547798 -1.2438245 -0.671091 -0.9900136 3.3329759 -0.884897 1.1440977 1.7297366 3.6514323 -0.71390855 -0.15869746 -0.4447676 -2.8697999 -2.4146657 0.6217755 -1.7267762 3.3067017 4.5245266 -0.73339987 1.2951778 -0.3156343 0.3021103 1.86487 0.48552993 0.62692064 2.4408338 -5.047778 2.008954 1.0098473 0.17876418 -2.6211886 1.9169517 0.23123252 0.59796435 -0.21834917 -1.80686 -0.79459924 -0.4896989 -1.5428584 -0.7915986 3.5476694 1.0522696 2.8652873 -0.8913215 -1.1937071 -0.9542159 1.6212317 -0.45281863 -1.7210138 0.35692912 4.534081 -1.7779942 2.705072 0.10625748 3.5758777 2.5782194 -3.5044055 -1.2448359 -1.3320488 -1.6249554 0.51028275 0.9502617 2.3899374 3.388812 -3.300569 -1.4208746 -0.3996522 0.27468812 2.2325199 -0.44215858 -0.9545794 -1.2643367 1.1157777 1.2394357 2.2132077 0.92480785 -7.255406 0.4611523 0.038390875 -1.8705593 3.6845462 3.049314 -0.92151654 2.98231 1.9846104 1.4588935 -3.5261903 2.2186317 5.367014 -0.60820574 4.4075165 -0.31584567 4.7737985 1.8845376 0.36656088 0.74109745 -0.36717972 2.344416 4.7432556 -4.156382 -1.4992477 5.63486 -3.3771544 2.0619085 4.3353515 0.32097828 -5.4512115 -0.25612402 -1.3297478 2.9346595 4.873547 4.005001 3.1344364 -1.7355369 -1.4131426 0.88216406 -5.1697006 0.14862207 0.9648553 -3.0135846 5.9304914 0.88125634 -2.6364756 -0.7036525 1.8478057 2.7681594 3.0802102 -1.1303928 -0.6584001 -1.2014891 5.814929 1.4120773 1.7616104 0.7532944 -1.5477558 -1.0310762 -2.2624824 -0.40907225 2.5451174 0.7001757 1.6927718 -0.91067785 0.60297036 -1.5346076 2.6140046 4.328426 2.1285686 -1.860943 -1.1045158 2.7361436 2.4702559 -0.39323577 -2.8893042 -0.9117892 -3.3968894 -2.2429106 4.1770167 2.660853 2.2656054 1.3377126 -0.5572818 0.9346551 2.5722098 4.25146 1.0628318 1.4580735 -0.3495096 0.18755807 0.4725836 0.14198706 -1.5699575 3.065823 4.5421686 0.20094833 -2.692844 -1.7488812 -0.31852052 2.567799 -1.8892485 -2.7697396 -1.2328118 0.37133247 -1.121129 -1.255667 0.35307693 2.4324076 -1.5647538 1.6192005 -1.7859086 -0.8548638 1.9281253 -1.4216466 -1.2179128 -0.78114474 0.53417856 -0.41049272 -1.1218414 -0.4691448 3.0359094 -1.1359102 -1.5201373 -0.87807906 0.6222705 -0.73836565 1.4809611 0.15859953 0.8413894 1.4234719 0.6885253 1.199 -0.26547202 -3.6511343 -0.6684108 0.9345161 -0.5937512 -0.9655418 -0.26531905 -0.2033984 2.0693407 -1.2559497 2.6924841 -2.0432365 0.7861867 -1.764728 -0.3142633 2.541939 2.332818 -4.1884365 3.4231105 2.863138 -0.8371844 -4.201114 -0.15825027 0.3487401 2.097278 -2.8709586 -2.9286878 -0.61577797 1.6920838 -3.3952756 1.384053 -0.8070219 0.40869278 -0.32604188 0.8877681 -3.716788 1.0102766 -1.7282737 0.34107625 -1.4138538 -1.8990989 2.210211 2.6103208 1.934312	Medronic acid is a 1,1-bis(phosphonic acid) consisting of methane substituted by two phosphonic acid groups. It has a role as a bone density conservation agent and a chelator.
135885214	2.0908163 9.002886 -5.484442 -6.5429196 1.2826812 -14.896171 -15.020663 12.022018 -6.722924 11.427361 20.740808 -20.428816 1.8128854 20.400444 13.6043 -15.323673 7.7388167 2.9116476 -22.294355 7.504764 -11.101258 -11.217266 -4.9888253 -11.67222 -0.7400534 2.424612 -0.308936 19.495468 -13.242986 -16.660631 -6.151323 -5.723525 0.49495447 12.467822 4.3867955 12.7728405 0.3481758 10.947527 -2.8354392 -0.5666899 -4.1272273 -1.149603 12.806843 -8.25736 -8.241948 0.25692332 14.422258 -8.884159 -3.7245889 5.0160317 13.264478 -0.82851756 12.415812 12.992769 -7.188366 4.204681 -11.725189 -4.473497 -6.3019023 -5.1222954 7.7617574 -5.3283715 -7.2052574 5.5275583 -4.3449464 1.5604544 1.9754426 4.206258 -3.0170677 1.1753553 7.560035 -6.6515102 -5.8556304 -1.9161057 -3.0493941 -8.558827 -9.837625 20.197966 19.539618 20.555475 8.479113 -6.500312 -1.096918 11.274107 -3.09039 -1.2922235 -5.52828 -3.3838215 21.46505 -6.4783106 -0.72851527 -5.8578706 -1.6228628 -1.5308824 1.4554199 7.5567603 7.3394732 -0.27805367 -13.244372 7.0894117 -8.875674 -10.626109 -14.490285 3.696719 -0.102561176 7.7569747 -0.8132536 -12.132987 6.22945 8.231398 -16.486637 3.1831365 -9.417878 -13.334814 10.334076 -0.06043029 2.4851809 0.47778043 1.071843 26.661018 15.561975 -3.0713856 -7.198858 -3.9686632 17.58646 -20.432785 17.01782 7.3125753 2.173757 10.272866 12.287294 -6.81096 -11.927608 1.8599799 15.156608 6.413277 4.111584 -6.4446754 12.402136 16.714827 -11.725931 3.122577 1.7073327 3.70216 21.785011 -16.551474 -15.027144 9.400724 -9.261802 -1.678064 13.777328 -15.925295 -20.286522 0.6707348 -0.8135808 -2.8791645 4.176053 4.7860146 9.861936 -9.127894 -2.450715 4.576162 -11.613137 -3.2922373 11.6717005 -2.3920395 17.673372 9.019474 -10.749603 -3.9411561 7.5886455 7.868571 9.024927 0.06619266 1.2460232 -2.020934 14.0885105 8.329692 -10.437409 -0.48882383 9.429605 7.6694884 -16.92247 -8.961911 7.3177557 4.858181 -20.310312 12.432835 -1.2959745 4.1208525 19.138136 8.79666 1.4395542 -0.09991546 -5.206181 -7.2312794 12.371646 -0.986995 2.4350398 -0.6917978 1.0124894 -20.114277 6.897502 10.790271 -0.19972111 4.788324 2.9517443 -9.267946 14.021771 6.5129623 -7.729533 16.565348 4.3792567 -2.8967693 12.776704 -4.2074084 -2.494717 -2.1145344 -1.9509804 -5.0987945 3.8765347 -10.854247 -18.17442 -2.4165785 -13.488292 -4.861666 9.3454 -3.6737611 9.273056 -1.5979838 5.9226336 21.255466 8.305512 -8.388628 -0.360255 -2.43249 2.6749363 -1.2506797 -5.144113 -11.149767 -2.4163537 -12.049536 -12.736202 3.0765774 -5.9230886 -0.88125 16.101473 0.40113205 -12.235177 2.5938234 6.1014814 16.218998 9.281092 -3.315021 -8.453533 -3.8802412 10.11386 -3.0140688 -3.0173645 -20.299276 4.075381 -11.201205 -11.083675 7.038478 -10.720703 -2.6924596 2.9147983 3.1696053 4.1840553 6.83308 4.24373 -7.658476 3.4003685 27.797134 16.530088 -2.1507728 5.07765 14.599221 5.2989 -8.021636 -21.019438 -8.302753 -8.850779 13.758466 17.23704 -6.427628 5.183814 0.68788815 18.351316 7.700304 14.010273 3.8358266 17.684666 -3.3839421 4.4843616 -12.03167 3.724568 4.0333095 10.418138 11.858868	DY-676(1-) is an anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end. It has a role as a fluorochrome.
5460920	0.6500507 1.5420537 -0.3256851 -2.480507 0.8893309 -3.823805 -1.0145168 2.9987555 -1.6799209 1.1995412 1.3333906 -4.1825013 -0.73818326 -1.7220889 -2.996126 -1.6488408 -2.236238 0.17271772 -3.9616213 0.82234335 -3.7146516 -3.165317 -2.5860536 -3.9852533 -0.5507388 2.782515 -0.021777745 1.1701286 -1.5551643 -3.041626 -0.05191727 -2.2202053 0.8567523 2.1039598 2.2366974 1.1816179 -2.2619574 3.3015702 -0.08643894 4.1790237 -1.284249 -2.256239 -0.67997646 0.038562365 -3.9853284 0.9839049 -1.475981 1.6859092 -1.5745672 2.0989184 1.9454716 0.53399044 0.8080323 1.8596387 1.4026945 -1.2002194 2.1442227 -1.114801 -0.5885676 -1.9180026 -1.3904798 -1.838919 3.1022787 3.0719798 -0.7306969 1.864837 1.1649889 0.97054064 -0.28295106 0.53630996 0.9311383 1.7408378 -3.2116942 0.1386228 -2.5955255 -0.22889188 -0.9610002 1.0669184 0.23521489 2.5900016 -3.573613 -1.9534876 -0.7380437 2.2620199 1.6436853 -1.2796534 0.92111343 2.8202958 2.7075636 -0.011838555 -0.7987242 1.6024787 -1.0035461 0.6537695 -1.7992231 0.43392527 0.27370793 -0.9180381 -0.1377045 2.250025 2.258641 1.8713923 -1.3626922 -1.1574835 -1.810812 -0.5590191 1.030354 -0.13168633 0.44912222 1.8662552 -1.8420746 -0.3107884 -2.8799672 0.11949662 1.9380533 -1.3239145 1.7770613 0.4149723 2.469346 2.7663853 2.728569 0.20981109 -4.1172194 -0.19465923 -0.11389367 -3.0754945 3.2701025 4.257278 0.19238988 0.38912454 4.9392934 -1.2320371 -1.2068231 2.2257996 2.804011 -0.2552701 0.28662306 0.512806 5.659517 -0.68244356 -0.8844887 0.18578166 1.055418 3.077378 4.4053383 -4.189547 -2.0788434 4.482102 -2.8952913 0.99584055 1.7211274 0.7109366 -2.167985 0.23118219 -1.1662095 1.7855799 4.4173274 2.6584759 2.9209552 -0.14252388 -3.1738842 0.58550584 -1.8291547 -3.2984948 1.5727644 -2.9979296 3.8663096 2.1712983 -1.314982 1.3792259 0.2759068 2.2680838 0.35503158 -0.52488285 0.22445351 -1.5364118 5.337071 2.2047236 -3.8279886 -6.1342854 2.6030276 -0.27479455 -2.4411697 -0.734676 3.2489285 1.7140782 -0.7826807 -0.43852362 2.3888993 2.6030886 3.5101748 4.422841 -0.12298031 -1.4833062 -2.7304218 1.6064149 -0.2368692 2.375756 1.1346202 -1.2901282 -3.7654307 -1.5133814 1.6019859 1.4881446 0.8239132 -1.5826697 1.08362 0.6856057 1.2052476 1.143022 -0.9220123 0.11639483 0.16636902 -1.197536 0.72920513 0.6056627 -2.7820115 -0.93949205 1.6602058 0.0018006004 -0.6481911 1.0984747 -1.7316772 2.013947 -6.5417943 -0.75283515 -2.4016788 -0.70886505 -3.1879568 2.2495577 -0.6485175 2.4453638 -2.9424133 -1.439772 1.1405414 0.95703304 3.9144943 -0.59306335 0.36246485 0.09780795 0.96564424 -0.3317166 0.22698261 0.14427434 1.6576748 -1.1255178 0.076270215 0.08989318 -1.1648266 1.4505265 2.955936 0.86445594 -0.9331475 1.9869357 -0.82398295 0.07373272 2.7016912 -4.7910094 0.3104022 -0.56370085 0.7948182 -2.424846 0.37776262 -0.6632481 2.6749208 0.30887917 2.0135236 0.1907172 3.2591994 -1.0567615 -2.499453 0.6487197 2.4490502 1.6341572 2.6773016 1.3041104 0.41286826 -1.3191321 -0.41487312 -1.1648138 -1.9858412 -2.4913087 -1.4355519 -1.1294366 3.9855063 -1.2785101 0.9135658 0.57753444 1.6619214 -0.13275209 5.283292 0.2119799 2.5856051 -1.3647006 -0.006410286 -3.9649105 0.7781317 0.76091236 1.8038205 2.0419993	Lysinate is an alpha-amino-acid anion that is the conjugate base of lysine, arising from deprotonation of the carboxy group. It is a conjugate base of a lysine.
19849282	-0.22744381 3.240914 -3.602846 -2.4324534 -2.2843964 -2.9059439 0.07474755 0.98700655 1.4879708 0.17485532 3.9097192 -4.9621253 0.537529 6.3103833 1.8051519 -1.3094685 3.7581112 1.5662935 -7.696579 1.2459342 0.59584993 -4.022568 -0.5762341 -0.29577845 1.1166441 -2.2953086 0.8486081 3.7314913 -1.5561844 -1.6779013 -0.69017017 -0.7685538 1.0466833 2.2244265 1.8025703 2.5336962 -0.012545094 0.48777673 0.44889286 0.7655242 -0.6238121 -1.0012347 -1.1884933 -5.020181 0.07785307 -0.48164445 2.931993 -2.286113 -0.0055973902 2.8691702 3.7317276 1.6321802 0.85372764 3.0709558 -1.0136553 2.5786746 -3.237321 -1.9005909 -0.3624051 -1.2005559 -0.53449017 -1.3942997 -2.202219 0.7840792 -1.6127052 0.11426701 2.3535063 5.0042 -3.0435905 5.561921 2.2758474 -1.0902513 -1.8697705 0.16337244 0.06664014 -4.2872276 -2.9339087 4.8105955 5.895492 6.6901393 -0.4936463 -2.7820315 -0.8879938 2.054323 -0.8630925 -1.014812 1.3261714 -1.5175886 5.943361 -3.1168067 -0.31931794 -2.6277404 -1.291778 0.078381926 -1.7589217 2.8885465 3.193011 0.72163635 -1.7777658 0.7050251 1.8741664 -5.1135793 -7.5919137 -1.2141322 4.4210844 -0.94251263 -0.099386565 0.3698854 0.19951674 -2.7746482 -3.3525956 -1.1220646 0.37520674 -0.7307268 4.7960825 -0.22105642 0.09443718 -3.4838405 0.9022389 4.4802923 1.9039396 -0.9791461 -5.1792393 -0.8870581 2.4893093 -2.5836723 3.3895855 1.4994341 -1.9252217 2.7352273 2.5150385 0.4940058 -3.8650413 -1.8944085 7.9024577 1.977289 1.8382609 -0.50923294 3.044664 5.9770217 -2.9569123 -1.3465937 -3.5740457 2.0172346 4.3340597 -1.9336741 -3.4620812 0.8830014 -3.5728834 -0.5010903 5.1461887 -0.92018193 -10.714317 1.9721036 -2.0378466 1.0389724 5.6921406 1.7133162 -3.065116 -2.964559 0.2683773 2.3626301 -1.6395267 -1.3047719 3.2702281 -2.531 7.5220613 1.8639586 -0.967288 -4.7555394 -1.1320845 1.5209336 3.6710236 -2.3897765 -2.1332612 0.13932377 2.9141297 1.0143223 -0.7848191 2.854097 0.49851668 -2.393835 -5.5553217 -3.431606 0.21619305 -2.0714235 -3.1138043 4.391771 0.6746323 -0.65726197 1.3770392 3.685399 1.8958712 -0.2716272 -4.339959 0.22251256 4.467545 -1.3915092 -0.15636398 -0.13669991 -0.6158517 -7.1659403 1.2136545 3.3202946 0.3368907 0.9606948 0.4907644 -2.2606807 3.6703525 2.0591943 0.6915712 5.788926 0.64585555 0.15239528 1.351357 -0.2600865 -0.84348714 2.6516397 0.5214453 -0.8371537 -0.62729084 -5.052974 0.98926467 2.4784074 -3.339237 -2.6836379 3.3683515 -2.4813104 1.6497955 -4.038822 4.121694 3.5661104 2.3548186 -0.14262885 -1.0053599 0.18742143 -0.7612886 -0.036545575 0.9049535 -3.0777812 -1.0372028 -4.6129813 -5.133342 0.5285452 1.7707331 -3.1053429 1.1107087 -0.91142875 0.24990147 -0.98211855 2.486054 2.8073947 -0.6787784 2.1361165 -0.09932469 -0.009642333 1.8218833 -4.109595 2.9629295 -0.21437544 0.2995207 -5.4941497 -2.0584774 0.8108857 -1.7149636 0.15563741 3.8088493 1.7446443 0.887642 1.2041824 2.892415 -0.42006028 -0.44853064 7.221995 3.2819514 0.6187328 3.0295317 2.0511746 0.61263895 -2.2645733 -5.7658772 -4.6454263 -3.6630673 2.7700303 5.6120653 -5.7685976 -0.35337368 0.7801895 4.727462 1.5626826 0.1381718 -1.6471156 5.6372304 -0.2875352 -0.4119345 -6.264441 3.3572516 -0.72681415 3.2256877 3.049827	Tetrahydroxy-1,4-benzoquinone hydrate is the hydrate of tetrahydroxy-1,4-benzoquinone. The number of water molecules of crystallization (n) is variable, although most commonly the dihydrate (shown in the diagram) is formed in the solid phase. It contains a tetrahydroxy-1,4-benzoquinone.
86289475	5.4034595 9.238193 4.1853375 -10.6186075 5.2284555 -11.091392 -3.7134366 9.864344 -5.8368096 5.555286 11.610762 -11.756051 2.222285 -1.5361218 -2.6063187 -9.244524 -2.5179987 7.843496 -18.169575 1.1843116 -9.753655 -9.103185 -2.1495492 -17.269205 -7.59705 11.719682 0.011327755 15.357487 -9.672461 -12.496901 -1.1114653 -10.127273 -2.4876046 9.310555 12.015205 9.54921 -6.2442675 24.708544 -1.967424 11.962668 -7.035517 -10.786223 -2.8741512 -6.509204 -18.52488 1.4431938 -0.028993117 3.2154193 -1.9874222 6.500773 15.286354 2.8423316 11.212715 7.0914044 11.925576 -11.381397 2.9225733 -3.5967574 -3.3145278 -6.2732024 -1.1843796 -16.419752 3.7560353 17.780388 6.2209187 2.9252727 1.8610208 -3.5159485 9.536421 -3.980033 -0.046957374 1.9623427 -10.396406 9.446189 -3.7360246 1.4957669 -8.474955 8.154026 2.2385066 6.277601 -9.694762 -4.9075246 -1.6764747 8.190192 2.7544167 -0.5956953 7.7928667 9.359353 18.509512 -7.5353127 0.30695826 9.500194 9.534234 -1.4212552 -3.258238 0.767728 8.622812 -1.7823799 9.397201 10.172112 10.030729 6.858388 -6.8127074 -2.3032665 -18.3975 5.0526714 2.7155573 -4.7753506 6.935733 17.622595 -9.627111 5.008606 -15.604719 -1.403332 6.4161205 5.444463 -2.0752428 4.0559664 8.891495 12.242848 20.139505 2.4511478 -13.735851 -1.174041 6.0642686 -28.894468 16.799128 20.673159 3.4905858 13.220598 17.493988 -10.823733 -8.605968 8.063085 12.725242 0.19969073 8.228576 4.4441714 24.67875 1.7691371 -10.132658 2.029163 -0.49387062 8.334057 21.384531 -24.395504 -4.139818 20.095005 -13.638718 2.7890246 7.7201104 1.5634435 -15.955355 1.9067625 -8.285243 8.071376 10.669307 18.79252 25.791998 -2.4598846 -17.73367 6.5758615 -11.4621525 -12.903179 13.301964 -3.2535827 11.126199 16.145329 -10.352645 12.9479885 11.381629 16.6627 -0.44305703 2.913853 -3.379364 -2.5834365 26.732891 8.963771 -15.63437 -20.484415 4.0638995 2.8176718 -9.582557 -1.8266311 11.138255 6.452865 -6.5112786 4.296192 6.238588 12.931622 8.993161 23.927898 -2.4618053 -2.1982248 -3.1418488 0.10639179 2.9246821 11.676944 5.0020943 1.8778815 -15.346449 -3.06301 6.261406 7.7891426 5.3341823 -7.906147 2.2488432 1.3079716 2.9349606 5.5948415 -7.9357047 -2.9555821 5.0108614 -12.708985 -1.6219251 0.46115237 -10.583732 -0.44425726 18.147943 -3.1133327 -5.0256767 9.274246 -10.364885 7.1134233 -27.703028 -0.48485044 -7.7474966 1.48615 -8.321316 8.9451475 3.931486 6.7647457 -9.987608 -10.718305 4.605498 2.0097234 20.794628 -1.4333876 -8.681407 1.0888423 0.7410234 -1.9809752 4.988207 -6.774209 7.5731416 2.1395493 3.0067573 -1.2531871 -4.060441 9.930129 8.546238 2.1647906 -0.4356466 0.894094 1.7898031 -2.2468874 9.342318 -12.689639 -8.969 -8.052201 5.9800487 -10.363696 0.90410674 -8.972264 13.473908 -0.35961127 0.039461702 -9.401276 11.655598 -6.9912696 -9.246304 -2.3382375 9.097555 4.741074 6.8343916 18.442081 -4.970827 -10.950346 8.513514 -6.18435 -4.9223905 -3.9407582 -7.4301977 -3.980716 13.781485 4.691027 5.568747 -4.6840625 8.707848 4.666598 17.71925 5.7348747 11.047896 -3.6408167 8.698276 -13.435668 2.499006 3.345145 9.166445 10.386203	1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine(1-) is an anionic phospholipid that is the conjugate base of 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine, obtained by deprotonation of the free carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an anionic phospholipid. It is a conjugate base of a 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine.
6857580	0.12476264 0.61850756 -0.5408125 0.433788 -2.122513 0.820633 1.6115831 0.19645643 0.13595934 0.38630095 1.0180023 -0.010516375 0.83094144 -0.538566 0.9370398 -1.0574379 -0.53268564 -1.0218459 -0.9705273 1.0726862 -1.2888314 -0.31091636 -0.84512174 -0.3055388 -1.4982328 0.24025458 -0.63387305 0.34544343 0.49588507 -1.6784775 -1.2318797 -0.22879021 0.8988855 0.7745308 0.99641114 -0.34993565 0.18729356 -0.39384413 1.5888755 -0.0053910315 -0.91345155 -0.40420774 0.7089351 -0.35435918 -0.32140595 0.47884142 1.2996298 -0.88090825 -0.9910319 -0.53660506 1.1275134 -0.4301162 0.45091248 0.52342325 1.1051985 0.86129194 -0.40027046 -0.8031334 -0.04578896 0.25702995 0.0771234 0.006320864 -0.18833947 0.4862079 -0.6998732 0.99859166 0.6413914 -0.15257011 0.056282304 -0.5919834 -0.26725394 0.84742975 -0.61807215 -0.48892504 -0.6645436 0.27947164 -0.79367167 0.8850779 -0.2909601 0.47117084 -0.5563621 -0.4808987 -0.013755269 0.628534 0.016919093 -0.5118844 0.048882443 -0.57178706 0.9896097 -0.3450118 -0.038795795 -0.8731625 0.1313807 -0.45790198 0.10037856 0.1496242 1.3198427 -0.89366 -0.39710274 0.12000809 0.8503165 -0.38656807 -0.31705087 -0.31931192 0.3482126 -0.32166946 0.5223058 0.1795639 -0.33375108 0.49664837 -0.12611885 0.6260582 0.19977778 0.10680252 -0.37568206 0.98180133 -0.25898677 -0.8059727 0.57315224 0.3644681 -0.7172122 -0.24111141 -0.87467504 0.35138482 -0.8061312 -0.43961415 -0.17180781 0.91599536 0.23510368 -0.013690755 0.61403096 -0.9463074 -1.0993407 -0.055778682 0.42299232 0.07766139 0.77533513 -0.8090938 0.8739424 -0.21571946 0.32113123 1.6317494 0.14330077 0.5948526 1.5069746 -0.46879154 -1.232303 1.266203 0.6330385 0.15260157 0.7166599 -0.28227687 -0.49372858 0.25280398 -0.6243967 0.74616224 0.63774496 0.50487685 -0.7788739 -0.45475543 0.21868122 0.16630094 -0.389623 1.2666882 -0.11232606 -2.1122003 1.8900234 0.9310001 -0.8197605 1.0189974 -0.22080794 -0.2733751 0.023194995 0.4464395 0.6463099 -0.2947306 0.24276292 0.087494604 0.85568166 -0.046211597 -0.14017981 -0.017397653 -0.57306796 -0.32166323 -0.7032764 0.62302876 -1.2651 0.8876269 0.06589578 0.3071164 0.6799922 1.5815916 0.18443184 -0.07620912 0.41613546 0.16597837 0.95000106 -0.07773972 0.8176659 0.09266524 0.34550768 -0.3215388 1.3411045 0.7591007 0.3172818 -0.35297674 -0.35023588 -0.6172528 -0.41150406 0.5993644 0.04729978 0.6906229 0.5546147 -0.07943914 1.6607562 -0.16878115 -0.6703249 1.3475444 0.59995997 1.947765 1.612881 -1.4409492 0.4134664 0.19008936 -1.4238883 -0.20809053 -0.09243288 -0.8448379 0.13578486 0.23145868 0.86149156 1.3461347 0.5753879 0.57476944 0.11838658 -0.5174257 -0.6555301 1.0549351 0.5133624 0.19405895 0.48035702 -1.9465436 -0.9412168 0.7694907 -0.7504904 -0.13546799 0.67058134 -0.16392948 -1.3637614 -0.6387162 0.076988444 -0.31387842 1.8588252 1.0848262 0.30482963 0.6441092 -0.24441572 -0.49459797 -0.16914773 -0.5809411 -0.42437184 0.69265735 -0.9093516 0.28310162 -0.112706795 -0.71818864 0.026792258 -0.7654718 1.4078252 0.00042744353 -1.0401115 0.56039107 0.26166412 0.5076044 0.84154415 -1.024166 0.8002564 0.54348356 0.20760258 -0.90197283 0.4286638 -0.70623034 -0.8280905 0.85434437 1.5943319 -1.1359398 -1.0698981 0.6268989 -0.13765694 0.7977872 0.65838015 -0.48173285 0.3651121 -0.6064115 1.1989692 0.14907484 0.36123136 0.21264823 0.06386351 -0.6249373	Arsonite(1-) is an arsenic oxoanion. It is a conjugate base of an arsonous acid. It is a conjugate acid of an arsonite(2-).
8846	1.8173642 2.5281188 0.50754523 -2.4546125 -0.8370998 -0.8333734 -2.2527242 1.6849535 -2.2687154 2.7366464 3.0699818 -1.6715863 1.7159836 0.21240056 -0.4288634 -1.303586 2.306183 0.003611356 -3.472043 0.67211676 -1.6563019 -1.2910821 -0.35554862 -3.4399729 -2.1343062 -0.73575354 0.88316786 3.432497 -1.9469849 -1.9828005 -0.0765098 -1.4296268 -1.4561367 1.8233006 3.19189 0.9634562 -0.3816009 4.022306 -0.097195 1.7560978 -0.7691181 -1.012727 0.48338255 -1.2107664 -1.617073 -1.100836 -0.75921535 0.20769359 -0.27919418 1.9923658 3.061045 0.21729647 1.2479019 1.8439696 0.9414951 -0.34784546 0.39512607 0.28758702 0.17578104 -0.36570272 -0.69705784 -1.6852238 -0.38661787 4.4296985 0.95393914 1.6572275 0.6985555 -1.8515528 2.8342133 -0.24411006 1.0667273 0.24104737 -2.5024436 1.2259798 -1.1339911 0.30331412 -2.994913 2.9782832 0.9746486 1.7279854 -2.496616 -0.5386676 -0.0023332238 2.4750042 1.1802387 -0.5279084 -0.8984622 0.703262 4.207613 -1.4703532 -0.26779896 2.089902 0.89911276 1.4105783 -0.30756122 -0.88361835 1.2474288 -1.611663 1.1623312 1.2869081 2.2773983 0.2255688 -1.4939618 -0.66965556 -3.1939309 1.6145934 0.36417812 -1.6251862 0.25801283 2.7832017 -1.1023507 -0.15720817 -3.4984484 -0.26980376 -0.29458985 -0.10335087 -1.1986833 1.1778655 1.7142237 2.133015 2.431137 -0.11385289 -0.7217664 -1.1640664 0.77742225 -4.357979 2.4923177 1.7007196 0.09202725 1.7489141 2.4962933 -2.7140672 -3.0700607 2.541129 2.5771518 0.618433 0.5296266 0.7258303 4.538102 1.390853 -1.5074033 -0.045350954 -0.68607956 1.5601901 3.3843744 -4.9249506 -1.1878405 3.033573 -2.692076 1.0865811 -0.4698417 0.6463728 -2.412738 1.8476493 0.29666805 0.24828152 0.9517237 3.815727 4.7173433 -1.4904879 -3.5585225 1.1761255 -0.91941196 -2.1850193 1.8429848 -0.05419457 2.4899077 3.0821621 -2.177509 1.8457885 1.2518466 3.460119 -0.46290767 0.1813868 -0.23023117 -0.47246087 4.311984 1.6102109 -1.9827406 -2.4170756 0.98296666 0.32743356 -1.6973104 0.35175133 2.7722604 0.19797471 -2.8146582 0.069961235 0.5752501 1.2852077 2.0629082 3.5437148 0.33554167 -0.10501095 0.14325954 0.27011257 2.7926712 1.2279278 1.7718198 1.2739394 -2.2906961 -0.55435413 1.2659153 2.2540338 -1.3432972 -1.9943712 0.2510205 -0.4920649 0.41132066 1.2699502 -1.5627143 -0.21283373 1.4208966 -2.9582486 1.2464848 0.3921062 -1.2269218 -2.1406112 2.495286 0.5930044 -0.20695072 3.59015 -2.557417 2.260065 -5.629506 1.5156406 -1.5112984 0.7886903 -1.5465633 0.81295776 0.66467524 0.8694949 0.09134522 -2.929985 0.6153382 0.7910037 3.2309918 -0.8070775 -2.0661077 -1.2836143 0.94465363 0.54192185 1.8991057 -1.5987381 0.42767078 0.262879 0.44572634 -0.35539466 -1.4201417 1.3971668 1.5894581 0.81416845 0.13774163 -0.27262032 0.9763486 -0.597881 2.1548133 -2.2146919 -0.91169643 -1.5894953 0.48788673 -1.3312395 -1.7246947 -3.3668232 0.6635295 0.82452893 0.8406861 -0.4568708 1.4501832 -0.59427243 -1.7921249 -1.3682314 1.6335367 1.3196702 0.2840192 1.1946524 -0.62908745 0.61392665 1.9499432 -0.8467313 -3.297688 -0.118502334 -2.101122 0.2097533 1.5733855 0.521081 0.606908 -2.071496 1.6785722 1.372576 2.5524411 1.0005969 3.0361824 0.30036783 1.5326946 -2.4083369 0.673669 0.08926997 0.41399765 2.243605	Butyl acrylate is an acrylate ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of acrylic acid. It derives from a butan-1-ol and an acrylic acid.
70678579	8.888855 13.069556 -0.84423566 -17.171276 -8.538101 -12.330777 -12.505786 12.192342 -4.539329 12.176612 12.034985 -21.885145 -0.03881695 16.20058 0.06625873 -20.79951 11.715252 -0.03923782 -18.615633 3.1065454 -15.2246685 -18.565792 -9.524731 -21.136795 -6.592928 16.328712 4.5001497 20.169628 -7.4493046 -18.157072 -14.288003 -8.912806 6.2992363 17.034521 6.905053 5.2459493 -0.91714007 20.262472 0.3052217 16.394197 -9.156389 -8.409119 4.134463 -13.912 -13.252075 2.9149544 5.580708 -9.53219 -6.5598855 6.4188905 15.80699 -2.033551 15.548977 22.147314 11.4235735 11.666689 4.3155513 -10.075086 -8.678647 0.5634472 11.323306 -11.379294 -8.246678 10.293904 -3.811007 -6.1293406 7.265477 8.567411 6.257056 -1.8460366 9.4016 6.5652943 -22.66953 -8.468642 -11.070232 -5.497369 -7.4873824 6.1659007 11.22258 12.540982 1.0041302 -21.071186 -3.4681063 4.0296407 5.415749 2.3944573 -3.7533805 15.255539 2.145541 -7.7157717 -11.124861 4.9992175 2.520363 -3.3793461 -5.592795 7.351213 6.2784934 0.38255873 -7.1513033 2.0093017 8.040638 -21.878946 -17.917381 -10.879593 -9.362917 3.5582783 4.531107 -13.0966625 4.5947266 12.698442 -8.296016 4.1727877 -20.04077 -6.380677 10.609861 -4.8969502 12.729576 -9.19379 7.586493 19.836605 23.483664 -11.805424 -12.177981 -7.9571486 6.4713173 -18.932861 19.815615 10.8006935 -3.160913 11.055554 15.446799 -13.959556 -16.215511 -0.1229094 24.61425 11.699189 4.991251 0.7877441 32.45141 10.5022545 -13.882045 -4.2561965 -4.4751062 18.46156 14.494959 -23.708378 -5.245569 7.841011 -14.065635 7.9306912 5.727818 -2.20002 -33.996334 -5.28384 -8.099767 -0.045349345 19.212456 15.137558 15.57211 -13.330132 -18.397804 9.650476 -5.0871468 -18.111237 7.7565174 -15.744863 13.21563 9.777336 -5.5622864 8.177047 -1.5275184 2.0581915 9.512636 1.4260045 3.9180279 -8.4572735 14.123816 10.438602 0.48129365 -5.277913 19.18555 -2.1380723 -13.238444 -5.4361916 15.784229 -6.2292023 -22.688332 16.941713 7.1504107 12.199218 28.68714 18.780148 -2.8629556 -2.5532982 -14.287792 2.3737538 7.5514436 1.5974069 3.2008457 -9.864326 -14.879652 -9.201159 7.7339935 17.16404 -11.663572 -5.3722878 4.5260897 -0.29037857 12.360266 9.511951 -6.580944 16.949593 8.047518 -5.3802724 20.633425 -3.316923 -11.807712 -6.362593 5.161846 5.44381 6.9874845 -11.598587 -18.084417 9.564699 -27.171024 -4.8814173 14.591342 -8.565449 -2.3076904 -9.406855 1.4527627 11.854643 -4.9703226 -24.362053 8.235458 5.688594 22.740454 -6.20117 6.5763645 -1.2540433 13.869795 -2.7284338 -15.015089 -1.9438025 1.7571008 -12.90917 8.042771 12.327531 -3.3077269 -1.4145902 20.198055 10.578672 -5.852585 7.149594 -5.669021 6.9932227 24.245369 -10.182877 0.17561355 -24.890354 6.7543683 -20.011581 -5.3320026 9.391805 -8.276482 13.079625 -1.5546227 -3.1357677 6.986766 -5.5394316 -9.841669 11.77059 26.835821 26.481604 15.770378 -2.415132 8.508144 5.0720825 -12.146267 -10.864842 -16.780153 -5.321434 -7.509272 -6.5416937 12.602627 -4.117579 4.2252717 -5.0769796 16.127047 -10.26588 24.059471 4.9574575 18.214417 -4.497351 -0.24998967 -17.230743 6.3516636 7.546227 15.990095 13.072918	Siroheme(8-) is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of siroheme; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a heme and a cyclic tetrapyrrole anion. It is a conjugate base of a siroheme.
44157016	-0.5384443 9.624572 -8.402886 -9.285841 -6.98456 -13.792988 -7.3330693 2.8993206 1.8093247 -0.7292672 15.146951 -16.974054 5.444303 22.127188 8.879677 -2.0083358 13.085825 2.9806721 -23.006805 8.364413 -3.2864664 -12.4627075 3.7360432 -11.13474 1.1778053 -6.972658 -0.6130112 20.513151 -6.2608075 -10.600908 -0.69363856 -4.218552 4.336901 12.61517 4.100836 12.274068 -1.6907182 6.092277 3.5731223 -1.2024671 -0.6436237 4.310821 1.3113105 -19.69349 1.0254264 -7.1791677 14.117233 -6.5696964 3.894968 11.686974 14.846725 -1.9846061 5.502667 12.813151 -2.486785 3.7416837 -8.572479 -9.641389 -4.7970033 -3.2638397 -4.9951415 -4.206257 -5.9212 8.989966 -7.859887 0.31798252 4.735119 10.735248 -4.0381413 11.569072 5.6288753 1.1762509 -5.6796803 -1.9488692 -4.8354974 -9.676498 -17.001703 19.683023 19.34141 24.325985 -0.31834137 -9.765634 -0.93826365 6.8949356 1.2546887 -5.176571 -3.5287063 -7.510912 19.083895 -7.10001 -5.7177734 -7.0647755 -2.7552886 4.353235 2.2758732 9.919266 5.972619 3.165924 -10.368076 -0.12531857 -1.4196732 -18.064884 -15.880846 -5.005623 8.489641 -0.0014337897 -2.0589805 -12.769674 0.04444068 -0.29208446 -7.3769736 -7.35388 -7.9597397 -1.9786422 12.391694 -3.9677029 5.1506577 -1.4090347 3.5010033 12.029957 8.351534 -0.9244269 -11.280531 -4.806908 15.388538 -14.746853 16.025425 7.1095533 -4.007921 5.5938416 10.270397 0.69147193 -21.295794 2.6588864 19.172646 10.814828 -4.446927 -2.9348106 12.210664 19.958332 -9.963258 -4.171063 -11.830508 4.3680897 17.421644 -15.135708 -9.700657 3.266952 -12.244727 3.0535731 14.461035 -5.615879 -31.4378 8.773292 -2.082555 0.9323964 10.992576 4.3647556 -1.5934038 -15.193037 -6.566709 2.7219994 -5.631445 -6.344669 10.148829 -9.549316 24.01035 12.769571 -10.501481 -8.681043 -1.0841887 6.4531035 10.8779745 -0.8516231 -0.0999421 -5.0696583 10.15251 5.773544 -7.1248145 4.1797233 10.138888 -4.328065 -15.547586 -6.0496693 4.154329 -4.813265 -18.748375 14.313614 -0.47593856 4.3630137 9.842505 4.961994 3.9730227 -4.298744 -11.647151 -6.578036 11.273579 -5.839779 -0.24761568 -1.5668061 -0.37834787 -15.497276 4.6299186 9.615698 -1.7022345 4.4527326 2.607653 -4.3541093 13.191528 6.4737654 -1.3034796 14.752359 0.8273815 0.21821062 6.898969 0.6561475 -3.25466 9.050915 4.4483924 -2.1808836 5.01676 -13.730372 -9.750346 1.0212984 -15.406826 -3.5347798 13.132827 -5.504384 4.3659906 -9.650816 13.681418 22.410892 3.1568568 -8.642081 -2.8311334 1.2124512 -3.2010927 -0.5304328 1.0334466 -6.1962605 -1.3054695 -9.386747 -11.257212 0.61076665 -1.0292828 -8.2434025 7.363853 1.1103176 -6.1373854 -1.0353858 6.2351894 10.309906 5.7415223 -3.3711212 -5.0479074 -0.4282022 5.088882 -7.7638345 5.2151937 -10.182731 0.6481906 -12.829654 -11.83235 6.2970266 -9.802462 3.6282835 3.0909925 2.2095637 2.0833087 4.8393197 7.3891945 -6.0871887 3.3693519 23.288908 16.897194 -7.409253 8.233899 10.53839 2.8431904 -4.894032 -24.56344 -13.291491 -12.743014 14.979596 13.091678 -9.55257 6.150157 -0.2279414 13.453013 -1.3048415 4.249863 2.881011 17.19514 -7.414256 1.8755287 -14.108922 6.9943585 -2.6423333 3.7697837 14.530193	Scutianthraquinone B is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a methyl ester, a ring assembly and a dihydroxyanthraquinone.
447587	-0.202391 0.14630015 -0.11498965 0.1657908 -0.50949883 -0.47655135 0.689659 0.15659365 -0.0072007477 0.42453533 0.2941833 -0.21152186 0.31321517 0.003159061 0.33443296 -0.3792948 -0.14668337 -0.28233796 -0.6788119 0.9459459 -0.6401615 -0.17117842 -0.84338313 -0.44942248 -0.50265425 0.3282689 -0.104101226 0.30485234 0.24069741 -0.49365267 -0.3637785 -0.032267176 0.2955668 0.6873358 0.5444786 0.035269365 0.0066391826 0.35726 0.36485732 0.14214315 -0.24170685 0.0071808323 -0.17775503 0.07580793 -0.39262113 0.16350996 0.2369157 0.13849166 -0.28990096 0.07883538 0.11453861 -0.053063847 -0.005707875 0.25248486 0.41665667 0.15357609 -0.25817108 0.024255201 0.014313359 -0.06537087 0.070750445 -0.17140564 0.44090226 0.4615898 -0.53007203 0.32895404 -0.086672045 -0.1753796 -0.15280068 -0.054289132 0.018587291 0.4633855 -0.6417897 -0.17765847 -0.14768241 0.06746713 -0.46622035 0.10034205 -0.21496364 0.14990991 0.10175752 -0.16593486 -0.29713917 0.4419952 0.05718904 -0.2391931 0.19734141 0.01712875 0.084659055 0.16541922 -0.19232754 0.03293263 -0.19195467 0.054939702 0.097158015 -0.05820275 0.22644119 -0.36744878 0.02920204 0.052934587 0.41113383 0.28495657 -0.1813002 0.03780213 0.10266775 -0.19199139 0.38234466 0.552803 -0.040281937 0.34741315 0.34918526 0.11503803 -0.11853437 -0.0044335146 -0.19163716 -0.029645652 0.10967919 -0.03184118 0.09821456 0.29587293 -0.011436574 0.04907436 -0.42727202 0.2435219 -0.41684854 -0.23081884 0.13137433 0.23296592 0.11787 0.20791474 0.26278287 -0.19568782 -0.7543657 0.14907856 0.44604146 -0.16231543 0.22928183 -0.3192781 0.8439235 0.08195344 -0.35427964 0.4705733 0.5078444 0.22456792 0.8217351 -0.43277654 -0.6796322 0.60313225 -0.33686623 0.40723002 0.1501458 0.080926426 -0.6818135 0.30506828 -0.2829097 0.054037355 0.5953865 0.2712084 0.22566713 -0.25555223 0.082042366 -0.21502194 -0.35691008 0.2544065 0.1448731 -0.6567903 0.91748846 0.41910303 -0.18001291 0.15589221 0.07552572 -0.041084558 0.18771745 -0.047946 -0.025197431 0.12848103 0.7676375 0.3553266 0.07505654 0.043942083 0.020212784 -0.43953687 -0.050173998 0.11856499 0.3609626 0.07920112 -0.29234222 0.09034722 -0.0012093913 0.028714135 0.7681198 0.6967022 -0.14692721 -0.14814188 -0.19783935 0.46724665 0.56666964 0.14595729 0.46179682 0.19712026 0.06192053 -0.120143294 0.9160423 0.51454985 -0.032011516 -0.28164968 -0.08660427 -0.10519977 -0.17073202 0.35859752 0.18150422 0.27193 -0.02661468 0.11311643 0.80281675 0.17271537 -0.3333866 0.52360475 0.347816 0.24425064 0.40346053 -0.20437093 0.08799156 0.2840139 -0.8330716 -0.32065535 -0.5896815 0.06337185 -0.060601227 0.16298983 0.12671426 0.13109386 -0.26506734 0.23197761 0.08791715 -0.21815035 -0.08625017 0.32885867 -0.18767959 0.02223435 0.2873255 -0.5851149 -0.28787148 0.121809795 -0.1210285 -0.09067467 -0.10706915 -0.36778903 -0.5383102 -0.042477585 0.24708728 0.28849268 0.6113412 0.96992636 0.18287365 0.34606528 -0.24159673 -0.77263165 -0.099936455 0.14136529 -0.49160236 -0.016138941 -0.24354328 -0.03428994 0.09406905 -0.19716871 0.6998846 -0.028783202 0.62264764 -0.03527278 -0.41552672 0.24984735 0.45128053 -0.037752096 0.2909571 -0.15381998 0.21505663 0.13017759 -0.15892607 -0.35300198 0.30409807 -0.11403158 -0.53326666 0.06784052 0.73648196 -0.6196101 -0.2794325 0.036192413 0.046092153 0.08222462 0.47440383 -0.652569 0.41472366 -0.44412774 -0.083909206 -0.5329088 -0.2585979 -0.00805939 0.67812115 0.21324998	Sulfenic acid is a sulfur oxoacid. It is a conjugate acid of a sulfenate. It derives from a hydride of a hydrogen sulfide.
123935	-0.504636 2.803629 -1.3472841 -5.0658956 -0.83357906 -6.3967233 -0.8727696 2.7060761 -2.5092604 1.0530787 2.1801221 -6.12539 0.025132596 -2.6875222 -2.1368334 -3.873412 -0.5392144 -1.819848 -5.7956133 2.5226412 -4.2524447 -3.8342667 -2.2121272 -3.910594 -1.9906104 1.5734488 2.4746277 2.3424797 -2.534899 -5.2861676 -0.15946293 -2.4646487 0.49377245 5.349591 2.6851866 2.4084373 -1.9852189 2.7361243 0.85170054 6.340805 -2.3277786 0.39750713 -1.2455579 -1.3532032 -7.267029 -0.096566044 -0.9307725 2.2742956 -2.238078 3.9803116 3.1064882 1.7190523 -0.046261437 2.9726782 2.985039 0.25950658 2.5798962 0.046336826 -0.57615685 -2.5882764 -0.023730367 -3.1180153 4.290811 3.0716758 -4.8543506 3.4292235 4.153643 2.7921934 -0.36861086 1.185601 1.6214699 4.327687 -5.786543 -0.6474142 -2.9770236 -0.98078924 -2.7829802 -0.4068805 0.7826724 5.525078 -4.9299164 -3.1915438 -3.0691655 4.3738046 3.7284071 -2.6821952 -0.45798922 3.3578482 3.191951 0.60539556 -1.9394798 0.49818897 -1.4242709 3.592084 -1.1253697 1.4599802 0.8468517 -0.9227135 -3.2012227 1.2329751 2.3267183 0.7907721 -2.6814399 -2.5547512 -0.439929 -2.345128 -1.5085442 -0.0009779222 -1.1173778 2.8749456 -2.8957539 -2.5375931 -4.0427685 1.1612298 1.1374367 -1.3036479 2.750142 3.0008435 1.3988249 4.0739193 1.6412 -0.62978566 -3.0180104 -0.100087985 0.9748476 -3.667003 6.3301973 6.2264247 -0.48059842 0.68700755 6.977736 0.4385688 -3.9396381 4.3332314 3.6589806 -1.3969477 -2.0479698 0.38305494 8.768413 -0.27908197 -0.7617247 -2.2269664 0.73851335 3.615241 6.09027 -6.6568575 -2.2077076 3.7647598 -4.276839 0.057865605 1.2826774 -0.6246236 -3.616077 1.6635087 0.098399065 -0.034996957 4.9787436 3.0780904 4.459065 -2.2540689 -5.9125147 0.008273866 -1.4607095 -4.3168745 1.0140197 -4.6818194 7.2636447 2.881578 -3.3078868 -0.21386737 -2.1819777 3.5695443 1.6434574 1.3100154 -0.15862094 -2.9397647 7.476515 5.9533277 -5.989402 -8.133578 3.9305484 -1.9411693 -3.844037 1.822996 4.0221043 2.4122133 -2.5066195 0.73838073 3.1601002 4.02779 5.9779673 4.8268547 1.8701161 -3.453164 -2.433915 0.6486983 2.988679 2.5852575 1.355361 -1.1147065 -4.296748 -2.0835583 1.1848595 3.5208354 -1.0545449 -1.8617396 3.5449746 2.3224595 3.419539 3.0388312 1.1556002 0.4157342 -0.17308372 -1.0052928 2.5864298 1.8572936 -4.537709 -0.15177162 3.5322244 0.79609084 0.09997788 1.8052671 -4.0421643 2.388172 -7.121238 1.161405 -2.5375562 1.239305 -5.0069375 3.7319179 0.33777252 2.1707056 -6.0044107 -2.4777868 1.9438324 2.6120281 4.408065 -1.0210571 -0.28564847 -0.3743376 1.6380414 1.9362278 -0.57760954 -0.14726196 0.77826315 -3.3753476 -0.27675405 -0.31482926 -2.5067887 1.0702513 5.2901244 1.3505636 -1.9771173 3.0522752 -1.5104257 1.9955734 4.510543 -2.2377908 1.6018196 -0.8390537 0.79396 -4.323624 -0.5030719 0.16742209 2.1090844 1.0949489 2.8240383 2.7882006 3.9646642 -2.883883 -2.444622 0.33208635 2.612808 3.0290053 3.8115842 -0.47471857 -0.43978694 0.095031515 -1.5142483 -1.4391191 -3.65332 -0.11305784 0.3268293 0.62880486 4.235351 -0.9357214 0.28966847 0.80410916 1.9742562 -1.8325963 7.1773267 -1.8522019 3.0486336 -2.575625 -1.7888924 -5.227313 1.139714 0.73784053 2.9492605 2.8595824	Ala-Gln is a dipeptide formed from L-alanyl and L-glutamine residues. It has a role as a metabolite. It is a tautomer of an Ala-Gln zwitterion.
300471	-1.8288505 7.563849 -2.0141299 -3.9164557 0.87019855 -5.9545 -2.4709811 6.984658 -8.406017 6.0393047 7.291817 -4.157593 3.5165734 -1.8396508 5.411487 -5.140154 1.9496784 -0.32963014 -9.455796 8.388478 -6.7030706 -3.2408407 -2.4549658 -8.21936 0.06385556 2.133379 1.0155742 4.8006024 -0.6806032 -12.865081 -2.730062 -3.0427885 -0.40901113 6.8645577 2.1073895 4.7470903 3.4307635 7.129028 2.5902119 2.302849 -4.900912 2.7534363 1.9744734 -3.2644916 -5.696973 -1.2274798 6.3158693 -4.2782135 -5.0725875 3.6301 10.664872 -1.3864456 4.642828 2.4783354 0.9757726 -1.6015329 -1.5902966 -6.0814123 -4.676631 0.53558844 -0.01032602 1.210397 3.5482647 5.17688 -4.210058 6.1690817 -2.060496 -1.5215235 -1.308595 1.6715105 -2.3915017 4.1078987 -8.158548 2.953947 -3.695157 -0.7614312 -5.4392715 1.9655439 4.330909 8.259733 0.0017543435 -3.8267064 0.30204827 4.208263 0.1661469 -3.1696582 3.2261724 -2.9172835 5.607572 0.34869078 0.23388585 -3.658804 -1.0799841 5.303949 0.24133904 -0.022231884 1.2248698 -3.8613272 -4.6302805 -1.7638149 -2.4039063 -1.10498 -2.6962795 -1.300624 1.6395774 0.41490692 0.79979676 -6.8489747 -1.0647554 5.5760775 -4.8073816 -4.335501 -9.161475 -2.8104687 2.9958987 -1.5727022 5.090377 5.7653785 -3.3528285 6.346027 1.1693847 -2.484829 -3.366229 -1.7340865 8.711283 -9.019878 8.04394 7.1568575 2.468412 5.354201 10.876466 -1.8967514 -11.12987 8.26819 4.2288694 0.25171167 -4.0024557 -7.289735 3.8939712 3.3011444 -2.4808812 2.1053593 0.6057482 4.1463704 10.446459 -6.387914 -0.6501672 3.2921653 -6.1651287 2.9801638 9.7332 -6.9085383 -10.460044 3.706372 -2.165849 -2.111638 3.4668698 -1.3977304 4.628079 -10.724889 -4.570346 -2.9301727 -7.4075675 0.020686492 4.807305 -5.0216327 13.927959 8.84439 -7.3235435 -1.582481 -0.53868085 -2.0846698 6.667551 3.985493 4.9734383 -5.410266 7.815221 2.7296453 -9.958729 -3.7353387 9.771885 0.18650465 -5.318892 2.8695478 3.783917 2.2939732 -10.5687685 5.1071205 -3.9684434 0.3589129 10.442444 -0.27051574 -1.141998 -3.337257 -4.173145 -3.3666022 6.9860883 2.8141677 1.2817216 0.86532235 -0.3542886 -10.2072735 3.7032957 4.0356894 0.03206316 -2.4825754 3.7535763 -0.11536766 4.385196 5.5085917 -0.84028465 8.660639 6.7345276 0.43484634 8.608974 3.9650748 -7.6569977 4.714168 0.5006063 -0.5449138 3.3762882 -5.5110807 -6.287653 -2.1315188 -9.925577 3.2702177 5.3588095 0.33824685 -0.66443586 -0.9043136 3.8307567 9.583505 -2.4016051 -2.102888 -1.2168372 3.054046 -4.896827 -0.9188419 -0.6393399 -1.2836097 3.17896 -3.346147 -2.7059443 -0.9424298 -5.518664 -4.0176053 4.229489 -1.5436863 -8.479711 3.7786617 5.0745673 5.773731 7.7153144 0.61946726 -3.995741 0.99613714 5.8586965 -4.0917025 0.5306779 -6.9554763 -1.3338636 -2.7735758 -7.1011124 1.0411229 -3.9552484 -1.7532804 -0.55780846 2.4939241 5.2481046 4.357761 -1.2242992 -1.8305751 5.025805 9.304482 9.458584 -9.027513 1.3268365 6.1557565 1.0118127 -2.8917956 -7.851943 -6.9152646 -4.9718823 5.6031284 4.523537 -1.991886 7.520176 -0.31309974 3.6252184 -0.6129839 6.3279824 -1.5371003 5.11513 -3.941489 2.0783756 -6.8616724 4.134553 2.7935772 5.092068 3.7864416	Elesclomol is a carbohydrazide obtained by formal condensation of the carboxy groups of malonic acid with the hydrino groups of two molar equivalents of N-methylbenzenecarbothiohydrazide It has a role as an antineoplastic agent and an apoptosis inducer. It is a carbohydrazide and a thiocarbonyl compound. It derives from a malonic acid.
71296229	5.1422086 14.383536 5.8997455 -12.483823 4.1817174 -19.744255 -3.432382 10.792519 -2.1685865 7.0300817 10.429221 -16.348227 -2.5517979 -2.002703 -1.8620889 -7.513541 0.38616037 7.2414303 -27.266348 3.928801 -13.725596 -13.105565 -3.0891614 -23.805397 -10.14458 14.562306 1.4051372 16.970644 -9.873158 -12.234219 1.9629248 -9.206443 -1.2209897 14.363075 20.765467 9.313399 -9.959784 28.768003 -2.488187 12.9391365 -11.973431 -13.765687 -3.4023283 -7.00528 -20.576683 -0.06054247 -4.183001 9.169811 -2.8898492 19.583857 18.840302 5.689075 14.660022 9.35683 17.586742 -13.241366 1.1990587 0.6800677 -3.2805173 -6.3594413 -0.48117906 -23.114746 3.2337203 24.7013 7.4471107 1.8457555 1.1470089 -0.6512791 7.2932606 -6.4636507 -0.5234125 0.13183221 -14.049248 13.414986 -3.5654778 -1.5611606 -11.029872 15.60828 2.3425248 4.5149074 -15.03687 -8.509483 -2.4246278 12.224401 5.092288 -0.5295423 12.939396 8.900755 24.846134 -12.550732 4.635712 10.008824 9.665844 -0.9105953 -0.46792346 -2.8937843 11.232063 -0.30718565 12.088219 11.155104 15.113247 9.205334 -15.1746025 -1.6681716 -12.918583 8.724091 4.1394744 2.0745645 7.084336 18.824202 -12.110237 11.142717 -12.099376 -2.6015825 9.760766 -3.4214864 -4.7882957 7.9383683 16.338486 17.988707 25.444689 6.3113413 -20.378649 -3.5278637 9.097272 -34.37424 20.819838 23.950378 -1.6520998 16.887512 20.156076 -9.412249 -12.518139 14.560072 23.94474 -1.7355361 12.200914 3.8526134 30.325794 6.206729 -14.646611 1.7373168 0.71755433 8.9073105 30.496515 -29.174608 -11.410943 27.374958 -20.192318 4.148085 12.54414 3.2624264 -17.335354 4.9802537 -9.47469 9.943795 21.028877 24.085083 35.10328 -4.6376553 -25.912647 5.260369 -15.60123 -13.332328 15.58105 -0.76206815 24.838305 19.264961 -15.7667675 12.827436 13.896504 22.035973 0.41563746 0.8948085 -5.489372 -1.3264705 29.796255 14.041313 -21.12527 -22.318933 -2.524317 3.3291533 -13.362053 2.391966 12.344208 5.6257024 -0.3046804 -1.6129112 10.147298 14.30665 7.2653685 27.240122 -2.3621156 1.2185447 -2.1407447 4.2596235 3.751268 13.568351 7.123227 3.204794 -14.287673 -3.2229815 9.481763 13.299416 6.573551 -11.297625 1.1490264 2.4020157 2.0577617 8.438111 -7.1396074 -3.1634572 5.434749 -16.026567 -3.354246 2.108137 -13.91532 -1.8175828 21.409662 -8.357789 -7.7676063 7.905341 -10.440613 13.026427 -33.26267 -2.1476967 -12.703846 1.5430851 -9.36891 12.860656 2.402991 6.421322 -9.938967 -8.381707 0.6473259 2.092377 27.988388 -0.3177271 -12.495489 0.060383722 -2.9597998 -5.7555356 5.149356 -5.9719796 11.359886 5.9749603 4.6606765 -6.8744993 -6.321967 11.174734 11.571528 -1.2600893 -5.3515177 4.81318 6.7803817 0.7171582 9.29048 -21.214678 -14.115442 -4.35737 0.3762862 -11.851405 1.9651239 -8.581898 13.743725 -2.515747 2.775578 -10.123605 16.825985 -7.3372817 -9.447484 -4.9536395 4.9284797 3.190007 10.048322 28.044708 -8.646841 -15.190809 16.378456 -3.7608337 -5.3720117 -6.166158 -7.1648264 -5.5401506 20.053059 3.378573 1.9717553 -7.53666 14.181885 9.724678 17.095837 1.8701055 19.438536 -1.9075528 9.127636 -19.831455 7.538975 -2.6595688 11.968943 12.016247	1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-) is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a phosphatidylinositol 34:0(1-). It is a conjugate base of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol.
11101102	-4.8426266 0.85663915 -1.1128554 -0.68152785 1.3995274 -7.4764137 -9.813256 -1.4052472 -1.7609547 2.8125284 10.362597 -12.027545 -0.91537356 16.017359 6.7273846 1.620682 5.0594506 1.6903284 -12.534946 8.240453 -3.055424 -4.73562 -4.4111075 -7.2555585 -3.1297421 1.5599282 -4.7710314 14.137629 -0.46006897 -1.721671 7.4063797 -5.2959237 5.280986 4.93851 2.545339 3.021017 -0.99010974 4.03049 -1.6341082 -4.572488 -5.2404833 3.2166724 0.3835835 -5.0816765 3.8981497 -11.068721 9.570538 -7.462325 2.6742911 7.2505927 6.182156 -6.3723936 6.056173 5.1490645 0.611256 1.9127307 -5.206683 -0.24234164 -5.643205 -1.7775915 -3.9099772 -4.423842 -6.331076 9.931967 3.136147 -7.044069 3.2454486 -0.44907495 3.6102333 0.43990815 -0.577034 -1.810665 -0.16364099 1.7834086 0.5173163 -2.6420317 -9.512039 15.234553 8.330516 5.3889556 -0.8979742 -4.582235 1.3092737 1.0868621 1.2974713 -2.0048616 0.2014459 -6.9106693 15.694349 -5.5066686 -2.292914 -3.50356 1.0490094 -3.245397 -1.1802335 2.63227 0.5853705 1.004965 -1.1054752 -2.2759511 1.3911734 -8.604631 -9.431643 -5.5593224 7.08767 6.876404 1.4882607 -9.577381 3.64757 6.8330092 -4.149449 -2.6948261 -6.6141953 -1.0203011 12.17783 -4.731806 0.28207535 0.8399393 5.2989197 4.9149795 5.497669 2.3319883 -4.6362605 0.43156374 10.938725 -15.473579 9.20524 9.130437 -5.4255314 3.8706453 2.5534263 1.1066377 -10.694045 3.8491483 11.366914 6.9991236 3.3811827 -1.4800651 5.7939606 7.3703823 -4.0155263 -0.9255302 -0.65303934 4.378699 7.643863 -7.5227637 -0.271718 1.6116519 -9.027956 1.9521699 5.197776 -1.8365562 -13.475447 1.5658953 -1.9588068 3.7520263 8.641914 -0.6510452 5.661806 -7.810914 -9.332119 -0.41349286 -4.0603952 -4.2870674 9.4981785 -4.042058 11.440217 7.432608 -3.2614977 -4.0877604 3.2250268 3.9575088 6.3964305 -2.753299 0.90074265 -3.3564777 4.1675396 5.516522 -8.0243435 1.9442022 2.2548506 1.3165666 -7.9158983 -3.6927645 7.6520686 -2.2902832 -2.6427023 2.59419 1.8511982 2.3508418 4.238878 -4.6110573 1.5777602 0.19711447 -4.1657414 0.53403723 2.6281202 -1.7974486 2.1871572 -0.38246238 2.4247983 -3.3923073 3.614705 5.1586165 2.7683496 -0.6007749 -2.3351684 -0.9174817 0.2872186 3.8411248 -1.6149324 1.6567966 2.0439112 -4.983864 4.831427 3.4450731 -0.059473358 2.6061807 -3.3268757 -2.3223436 8.173789 -10.4602585 -8.942884 -0.44165307 -6.60029 -3.8023362 6.933671 -2.6260455 -1.231615 -5.094387 2.940851 6.8271704 2.073335 -1.7796972 -0.33067778 2.4625013 -2.0908055 3.4076035 -3.3963053 -0.15226686 0.31823286 -7.278414 -5.437756 0.9949206 2.6428673 -3.1262536 5.089762 0.31491154 -5.5422616 0.035656914 2.639356 6.849958 6.6479635 1.8406284 -5.4863133 -0.3191794 3.29127 -8.029351 -1.7735504 -7.007687 -3.2562606 -7.3075857 -5.2426167 3.6702383 -8.889173 -1.0985743 -5.007828 0.96989137 1.8407526 6.1844187 0.5678757 -7.0931845 0.5174478 7.318667 14.571104 -5.1560507 3.8072982 5.055123 -0.45883822 -0.52553815 -13.707482 -7.3702035 -10.510394 10.015489 8.567977 -6.528507 3.108498 -2.3917603 9.214418 -0.81439483 1.4566662 -1.0828981 12.128408 -4.1407633 4.014668 -7.7039795 -1.0925422 -4.085793 0.97890735 9.134386	Burseran is a lignan that consists of tetrahydrofuran substituted by a 5-methyl-1,3-benzodioxole group at position 3 and a 3,4,5-trimethoxybenzyl group at position 4 (the 3S,4S stereoisomer). It has a role as an antineoplastic agent and a metabolite. It is a member of benzodioxoles, a cyclic acetal, a lignan and a member of methoxybenzenes.
689043	-0.16721919 2.3169122 -0.74094063 -2.7942243 0.05781033 -5.707069 -3.0283089 1.5862244 -2.2085874 1.8316096 6.51485 -4.832368 2.7784295 3.938237 3.85804 -0.07280621 2.9323664 0.51942897 -6.606169 3.6047273 -2.2899823 -3.5536609 0.82547724 -5.4584045 -0.14008053 -0.427721 2.0390291 6.502166 -2.3905458 -2.4033132 -0.8065268 -1.0369735 1.8841889 2.7943687 2.243876 2.875578 1.9327158 1.7977674 1.0752311 0.38964444 -1.3140302 0.9695325 0.122344375 -3.1927888 0.05579329 -0.046446234 3.6720762 -1.8170307 0.09229658 2.9233797 3.6737125 1.04018 0.0710205 1.7572485 -1.1558242 0.7713328 -4.008461 0.048405975 0.049105994 -1.0353974 -1.099829 -0.7764777 -0.30922556 1.6256018 -1.2190008 0.20771798 0.6797991 0.8798276 0.36822957 0.038870156 3.2039514 0.23790048 -2.0022604 0.26751685 -2.1871514 -3.1136963 -5.076913 5.140837 4.5803876 4.7108974 0.562827 -2.5620294 -0.5219897 0.6519981 0.25930992 -1.7577306 -3.1105762 -1.451783 4.5759068 -1.819258 -0.2991103 -3.3406796 1.0347219 1.1749372 0.46610445 -0.07260073 0.8730462 -1.048352 -4.8072033 0.36188108 1.5439389 -3.2827914 -3.9562945 -1.2734199 1.6425129 1.251227 -1.1229842 -2.1408293 1.5810698 -0.8497964 -1.6886055 -1.5817983 -2.9214294 -2.2563567 3.7760668 -2.3762221 0.45946133 1.9045644 1.057189 4.5156035 2.6384833 -0.69924617 -1.5193969 -1.8637689 4.395373 -4.017805 2.828705 3.963982 -2.9555495 0.9286034 0.6648256 -0.26788634 -5.428303 -0.69344634 4.470349 2.9643688 -1.1509595 -3.4431002 4.1077886 3.95137 -0.84518 0.57034427 -0.20697801 2.1721845 5.478065 -6.428541 -2.5535629 1.4066434 -2.8120296 0.4751405 3.3099089 -2.1515605 -6.6974745 1.9170582 -0.59273374 1.4882585 2.2341185 1.0286031 1.443248 -3.9990354 -2.4578247 0.7119923 0.650608 -2.0171912 4.411138 -1.2659873 6.0718727 3.780152 -1.746373 -2.3521116 -0.41024995 2.7668083 3.0097532 0.14889312 0.1547887 -0.16624525 3.7186067 0.18788648 -2.8497624 1.1712842 3.2916877 -2.8697796 -6.4263678 -1.7688674 2.108881 -0.6776244 -4.283529 0.32504445 -1.4292068 0.72982824 4.3279243 0.85755855 1.7505064 -0.051087916 -2.2714772 1.6094056 5.12331 -1.2378354 0.5951827 -0.57881284 0.4572321 -3.3732688 1.600066 1.8922136 -1.0502232 -1.2414553 0.7853301 -2.365716 3.895386 0.2248477 -0.83477277 3.7108288 1.6842746 -1.4518002 3.418977 -0.4731624 -1.2371145 -0.23816007 0.6131979 -2.1789863 1.1392696 -1.4134766 -4.898856 0.6104006 -3.613301 0.7773255 1.3662484 0.6335576 0.4093653 -1.2003722 2.501401 5.212936 0.6336809 -1.3843057 -2.6497889 -1.1545916 -1.4464631 -0.3027447 -2.2029314 -2.2873228 -0.35079718 -2.055869 -1.601554 -0.06278944 1.1591532 -0.37791523 -0.5488232 -0.03525362 -1.9428048 1.5752767 1.8090969 3.830197 0.096983396 0.9931499 -1.8533305 -1.1715251 2.6183264 -3.0858862 -0.10344288 -2.9973707 0.2149642 -3.8996847 -3.6612096 0.26585048 -4.1761355 1.0006025 2.5965333 0.17718565 1.030931 1.1066592 0.817978 -1.5249803 0.5154208 5.4510055 2.2310166 -0.108271 1.5276467 3.2318926 0.94490325 -0.34050438 -5.444228 -1.118438 -1.3157967 2.7512991 2.2505994 -2.2178354 2.2575955 -0.3771296 3.033521 2.0933774 0.7871773 -0.10156267 2.2228417 -0.5202168 0.39291978 -2.4870794 1.7510762 -1.1209044 2.7602205 2.4332829	Caffeic acid is a hydroxycinnamic acid that is cinnamic acid in which the phenyl ring is substituted by hydroxy groups at positions 3 and 4. It exists in cis and trans forms; the latter is the more common. It has a role as a plant metabolite, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antioxidant and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hydroxycinnamic acid and a member of catechols.
21669942	4.618197 24.793953 7.833508 -7.9195104 -7.781173 -53.554993 -4.9629087 -4.0069933 30.348299 20.788624 14.387887 -22.575485 -25.14047 39.827045 19.870771 -2.593064 34.130398 -21.40965 -71.837425 36.947994 -18.777784 -52.31739 -34.85924 -11.661616 -34.928135 8.413533 3.2605515 37.523533 2.2691646 -23.88327 9.840469 -2.8147464 3.74229 29.3833 58.11628 -1.9108781 -11.295057 32.671844 -3.9582984 0.25120744 -36.759907 18.949364 16.301956 -5.1198397 -7.310858 -5.9988036 0.8739203 11.279224 -7.1269174 52.86029 28.52234 -17.808863 26.099483 1.2393036 36.373302 15.61707 -14.223354 33.92784 -12.173579 -2.5517075 18.223827 -25.804745 -6.855521 36.15423 -20.647417 -5.962131 11.594778 13.695577 3.326999 -24.928326 -6.7983317 10.424665 -35.074562 10.351415 6.8463554 -21.374207 -44.91241 47.308563 6.379768 20.233763 -27.17418 -20.685032 -10.944365 18.096907 14.949225 -13.702622 18.219858 -5.2066426 34.328533 -13.688497 1.6098142 -6.76867 -7.2058234 9.984523 -5.1932335 -3.6720624 19.001806 9.652826 -9.694028 -14.9681425 23.461437 -19.960726 -38.731087 0.100351244 30.49202 22.350046 -10.195676 -18.55279 -1.304952 23.172691 -27.310863 20.662277 10.983432 -7.9741416 49.23373 -29.27765 -7.517299 11.885187 32.76131 28.527767 26.552 12.210279 -30.633383 -13.401879 30.35067 -65.67134 50.05361 24.292208 -35.931267 27.618444 -0.17889446 8.29512 -46.054356 39.894146 64.24702 20.544449 15.470735 -8.99911 45.999916 44.934757 -26.474646 1.8840954 9.4345875 12.816524 54.774864 -29.124987 -29.671055 42.304447 -33.976852 6.0498652 15.2844 7.1448846 -32.9574 12.679413 6.4243836 14.350809 47.93533 28.41435 55.032738 -20.661772 -49.353508 6.458472 -23.425081 -3.629611 -0.08451018 -4.415013 81.268005 25.695547 -36.409832 -8.939517 24.531374 37.646366 17.61007 -1.8925248 -10.025955 -1.1771587 26.2623 34.592205 -13.056497 0.0012784153 -28.800554 7.862092 -38.66611 -1.8479531 9.980107 -10.657925 -5.3987885 -15.390727 7.6633353 -2.335832 27.81973 18.244663 13.357414 6.6427774 8.981637 16.451237 19.614964 -1.3868772 8.294842 9.413776 6.4422555 0.08134337 21.266815 45.1361 18.557722 4.2283616 3.0174584 0.25273544 8.248305 27.670689 5.493487 -7.0009546 -27.117369 -20.471056 -4.367762 21.03808 -1.8342149 -2.3700576 11.462178 -10.402989 3.5181332 -13.497625 -12.254413 19.367153 -12.525678 -34.22113 -24.027264 12.050909 16.955729 17.24988 4.301778 13.494766 13.295839 -3.5052378 -6.241855 6.3590407 27.931068 -2.1306117 -37.60526 -30.464764 -15.366982 -5.1343474 -11.498317 0.28521305 11.888419 1.6026675 2.1950963 -7.2325683 -12.851015 -14.772554 10.218791 11.958123 -18.40087 14.266229 15.043445 31.26456 6.7978544 -41.232365 -9.524755 7.706813 -31.97275 -11.967163 -5.7097187 -2.7201524 -3.869989 -15.428677 19.478197 9.397962 28.37085 -6.375451 4.7785883 -4.0399227 -2.526551 20.621239 45.11229 27.464382 -5.4112153 -8.70242 11.612922 6.680113 -18.10253 -16.032425 -0.7614622 7.0171185 20.004705 -28.144932 -24.854652 -13.089011 40.408 13.743536 15.970702 -16.314272 60.362854 1.7423501 2.2915413 -51.110336 -3.6602528 -16.875313 22.449818 20.802734	Senegin III is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.
135771851	2.5002239 12.169688 -3.3522043 0.7706634 0.4244772 -11.754748 -7.9312916 5.6285586 8.0932255 4.352673 8.0568075 -9.104774 -4.0534296 13.069997 1.9902065 -4.5241013 1.2397021 -1.0972006 -17.115492 5.432658 -7.2943144 -8.549888 -13.860125 -3.9169633 -9.474966 1.2674929 -2.7085924 4.9755425 2.8486161 -5.8504267 2.4301174 -3.0148833 5.8137674 8.759646 12.621033 0.9018677 0.3502828 5.3554916 2.1516943 -5.771758 -5.2130623 -0.6947882 -0.13087615 0.07559228 -5.448886 0.25051522 5.8420105 -0.43336925 -3.163697 3.482517 10.552503 -5.5308695 5.4455614 7.377207 5.7966056 -2.4407668 -1.3802208 -1.450599 -7.552474 -0.75119555 3.3456216 -2.7844784 1.0142692 5.230357 -4.183112 -0.6227288 4.6606827 7.9404035 -0.41320512 -2.8114452 1.8480442 -2.2556148 -4.190914 -1.2037749 -0.6951389 -0.23606965 -6.148087 6.7402906 7.523201 1.7518187 -5.0165706 -9.969586 1.9889939 5.01636 -3.0074363 -3.2255378 4.7773523 1.9864106 3.647545 -4.250427 -1.2023609 -1.9379526 0.9330988 -1.7899399 -7.7870193 -0.25707895 4.888336 -4.669475 -0.72248095 -1.3002533 2.9744537 0.3114107 -11.220343 -0.8098788 7.211094 1.4182941 5.1196804 1.5507902 1.6632365 2.5837789 -6.4348083 -0.03328041 1.1745648 -3.1273348 13.751289 -4.9206705 -3.7961612 -0.6024982 12.752949 8.529528 8.422443 -0.27487618 -14.303321 -6.060557 8.944016 -8.72198 14.669881 4.766146 -4.597022 6.5275426 -1.6306702 1.1041132 -11.34701 6.703399 16.194857 2.5609765 8.587699 -2.8535025 10.599845 10.357301 5.990666 -5.5342607 4.92741 9.493273 9.83445 3.2550826 -3.7024772 15.222063 -10.65295 -2.824014 6.394056 1.761571 -13.203662 -2.6388712 0.82289326 -0.07329405 11.61453 4.1910152 2.762578 -4.566856 -6.116786 -1.2430288 -11.105634 -1.4592385 4.4219804 -9.183947 16.919039 6.3085446 -7.5628543 -4.474596 2.0658855 -1.2657752 8.2123995 -8.096723 2.5502434 -0.90940326 8.055123 2.359351 3.6937752 6.396921 -5.183523 -0.56145525 -3.889819 -3.0412498 4.046871 -2.2915304 -0.40952346 -2.0396116 5.094811 -5.065278 10.087024 1.0944678 -4.0328984 0.9670614 -8.467318 3.5129209 -0.12645099 -4.686944 1.1209638 -1.1419413 0.9878424 -4.064086 4.1890125 10.367865 5.474595 1.1662787 3.4351652 -6.2569327 5.8008456 4.2883015 0.89897835 3.8460033 -0.92358637 4.645992 1.4475485 4.4312463 4.1723833 3.7720692 -1.5605035 -3.7206233 1.2526134 -16.055296 -4.7754464 0.82944655 -4.68836 -7.3381004 1.6052678 -11.305036 2.9975266 -4.6815243 -2.362034 3.5057802 2.6322823 5.1970754 0.216241 0.23734346 3.5580835 2.5414534 0.33977658 -0.6725349 3.911123 -13.146941 -9.864343 0.37915865 3.5381782 -2.0007794 8.018722 -1.2116494 -4.4653044 -2.166745 8.752661 4.236861 5.8809223 5.5713816 0.16747281 4.832375 3.709799 -12.326777 -3.9629803 -5.6442413 -2.521985 -3.0145037 -2.5682626 4.3637123 -4.5785065 -3.2468433 0.34657747 2.0951092 6.6270957 3.1608083 2.15787 2.9405746 5.471363 3.964624 14.686316 1.3379984 9.462126 -0.8453814 -1.4414849 1.4810733 -2.156273 -6.343791 -1.7905818 2.8509974 5.4229703 -7.1360407 -7.6858025 -4.8735824 3.2327917 -1.9218357 4.1811647 -1.0893329 11.069691 -5.6629157 4.7828646 -6.6061416 -0.16040735 -2.705833 1.4094858 0.50456434	8-nitroguanosine 3',5'-cyclic monophosphate(1-) is a 3',5'-cyclic purine nucleotide that is guanosine 3',5'-cyclic monophosphate(1-) in which the hydrogen at position 8 on the purine fragment has been replaced by a nitro group; major species at pH 7.3. It derives from a 3',5'-cyclic GMP(1-). It is a conjugate base of an 8-nitroguanosine 3',5'-cyclic monophosphate.
91825686	2.7148392 9.708887 2.3959212 -2.0930598 3.8347986 -12.783917 -6.589765 7.8939815 6.0898657 6.0405893 6.5262876 -9.239793 -3.9096599 8.6530075 4.321198 -2.7933593 1.4475502 -1.2162104 -15.390202 5.1275353 -8.405745 -5.6975446 -11.873357 -3.646654 -7.016829 1.070895 -3.055426 5.7474527 -0.50249547 -7.0868073 1.9425445 0.9095739 2.1650932 2.4964736 9.950876 0.45521092 0.83024025 7.1880045 2.2914813 -3.8472075 -6.468911 1.1728503 -1.5943571 -2.0973449 -5.375476 -0.10207187 3.3677902 0.6427307 0.5404312 3.4268405 8.075668 -3.557447 5.634678 4.42401 6.065276 -3.2925117 -0.6168172 -3.4001482 -5.6716485 -5.241824 1.0052052 -3.6224103 2.5976233 2.3932352 -2.438842 -0.85709107 1.4358867 1.2014512 1.4947726 1.1486142 -0.40603855 1.2846086 -6.8280163 0.85951555 -1.4419816 1.4307084 -7.595494 6.4009023 2.151531 2.688676 -0.8580922 -4.3888516 1.2218801 3.004959 -0.6127374 0.7030368 8.159741 2.7133892 5.5572066 -5.98265 -2.2045336 -2.2896388 2.7365181 -3.0266566 -3.6410186 -0.4096052 4.7871294 -0.4063252 0.011342891 -1.0827092 2.423287 1.1404378 -7.075102 0.42786857 1.6272856 -1.4738739 4.0442667 -1.4552101 3.443754 7.515748 -5.9973865 -0.5704864 -2.1364088 -3.434266 11.205769 -1.6226665 -0.33234403 -0.24742845 9.66166 5.0437584 9.960289 -1.7598757 -14.639964 0.8771648 7.548289 -8.568593 14.4733515 5.5350037 -1.2169249 7.1492014 2.926728 1.793381 -8.029398 8.892314 13.839472 3.10272 5.2423244 -1.5059891 10.225636 8.643852 1.4500848 -2.3371606 3.0849004 6.8227777 11.512067 -6.2383533 -2.5824 13.111891 -11.012377 1.7077821 8.787443 0.40846363 -13.175395 -1.6887232 -2.446084 2.8086908 9.545531 8.462002 9.1331005 -4.137838 -3.7538106 -0.5616358 -10.324276 -4.2587466 2.7507915 -7.6620035 15.850021 3.9299853 -4.33628 -0.5431873 2.8704712 -0.13566497 8.472894 -6.2452526 1.8302406 -2.3976 5.3161283 0.4104638 5.816928 1.3263243 -1.599726 0.768633 -0.8137053 -5.210474 6.827427 -2.4982488 -0.5628458 -2.4528425 0.2866252 -3.0052633 9.565635 1.7042376 -0.93489194 0.10340412 -5.1769557 1.8630277 -2.013619 -4.4789352 -1.7335066 -1.0538089 -0.23654473 -4.700596 5.7055984 8.275137 3.3796284 2.676334 1.132951 -5.1940155 6.024172 6.158276 1.0744687 2.6125374 -0.4034134 5.2425923 -1.595799 6.407236 3.2129984 4.887228 2.5700707 -2.542427 -1.0167294 -12.532057 -4.2875752 2.1053686 -5.5731244 -6.838897 -0.89439255 -4.4922395 2.397005 -4.2203155 -1.8341619 5.6702447 0.3557023 -0.6977652 -0.6898302 0.76118886 7.8218584 -1.2644262 -1.0879116 -2.5896597 2.1431744 -5.3442807 -3.7564864 -1.5781382 5.6068344 0.24980325 1.0671321 -2.232054 -0.2685819 -2.597966 4.873142 4.1984224 3.7238836 -1.3006486 0.8504311 5.236399 -0.6541761 -11.330412 -4.2239165 -3.6702554 -3.062113 -2.6440303 0.60198176 2.4769425 0.60038745 -3.1353474 0.045749456 1.6724414 0.24262546 0.5367639 0.7710786 4.816379 5.687065 -1.8951852 12.029116 1.7422011 4.041974 -5.920498 -0.9397581 2.9346285 2.8854249 -4.919233 -2.1399617 -0.44403937 3.3615966 -8.029736 -0.5251098 -4.9294086 2.5101943 -3.7675948 5.06183 0.79964924 6.148122 -3.9613066 2.4059772 -5.354712 -2.5983722 2.9192448 0.027823135 3.275933	Oxetanocin A 4-phosphate(2-) is an organophosphate oxoanion resulting from the removal of both of the protons from the dihydrogen phosphate group of oxetanocin A 4-(dihydrogen phosphate). It is a conjugate acid of an oxetanocin A 4-(dihydrogen phosphate).
244949	-1.8681387 4.7888184 -2.944635 -1.1110387 0.24353714 -8.364784 -5.536499 -0.4456885 -1.1940548 1.561892 8.1456585 -7.473777 0.6888989 12.868994 5.719161 0.24845065 5.52366 1.090803 -11.485315 6.617594 -1.7577419 -5.487886 0.24087006 -5.0494504 -0.49361324 -0.23732044 -0.58993423 10.433743 -1.4710587 -1.3771741 1.90713 -1.8980099 4.901039 5.2431073 1.5772842 3.3282423 1.0444866 1.6032751 -0.56646085 -3.5083435 -1.0054718 4.30484 0.25467482 -6.600877 2.72604 -7.0717044 7.757098 -6.3555627 2.1955695 5.0313864 5.989351 -1.4435221 4.10901 3.7451882 -1.1513011 3.1756966 -5.8236494 -3.7515717 -4.3485255 -1.923408 -2.8023596 -1.483913 -4.5410037 3.9894915 -0.19508669 -3.5042934 1.7609495 2.6753988 -0.7602624 3.9697359 2.2901227 -0.16952443 0.41091555 1.5900478 -0.3514402 -3.89956 -8.38356 10.998293 8.081634 7.151192 0.1563242 -5.246367 -0.30443415 -0.5685374 0.69937825 -2.27477 -2.416515 -5.9834256 10.705433 -3.6769757 -1.9786088 -5.5604124 -0.074957296 0.6648276 1.6735339 3.063722 1.9532686 0.9457383 -3.2407055 -1.0174114 0.28393927 -9.500556 -8.136177 -3.1702955 5.4474525 3.9839761 -1.1715281 -6.718955 2.2809942 0.44636035 -4.2292743 -2.9634755 -3.8820696 -1.6307915 8.319595 -4.201413 2.0176568 -1.7844884 2.138051 5.4749093 4.285099 0.55678153 -4.238288 -1.4981962 9.314704 -8.7374115 6.682265 4.511323 -5.2583795 3.665031 2.9980636 1.5839119 -8.972172 1.7023844 10.681124 5.3429036 -0.18926905 -1.6723752 2.5335557 8.329481 -3.2426248 -1.6020592 -2.1342764 4.7692423 8.923888 -6.423387 -2.4301267 0.837333 -6.832925 2.1577125 7.895809 -3.0473359 -14.342243 3.519971 -2.901387 2.0527549 6.425051 -0.07624484 0.0679318 -8.667686 -4.961308 1.09728 -2.028294 -3.0930507 7.5318346 -3.437505 11.345367 6.57089 -4.079351 -6.1144786 -0.00946869 2.214345 6.037488 -2.1403656 1.5332867 -2.2851114 3.4444938 2.2292113 -4.0996065 3.799052 4.15799 -0.7805934 -8.527905 -3.9449244 4.012583 -2.7561922 -5.598227 2.0694175 0.46364868 1.5462202 2.206221 -1.9090496 1.8900726 -0.34921584 -5.9505353 -0.48889673 4.867021 -3.5562139 -0.3162002 -0.31320387 3.1599162 -8.1815815 3.1831021 4.5202875 2.243572 0.25075838 -2.1283398 -1.6074889 5.0763083 2.427008 -1.5374215 5.141369 0.30566424 -2.9249918 3.6735008 1.9774071 -0.06195672 3.83331 -0.81718874 -2.8388274 4.610864 -9.285623 -5.2147694 -0.2873184 -5.9185777 -2.8911018 6.138053 -2.4498813 0.8903333 -3.1551967 4.9929123 8.381119 2.659179 -1.9801109 -2.9944365 0.19873723 -3.2298095 0.4590124 -0.43385673 -4.1792984 -0.6321 -6.1411304 -5.3968353 -0.7864542 1.5172853 -2.0081868 2.9512486 -0.3653679 -1.795405 0.0666046 0.54018456 6.950149 3.762727 0.6868004 -3.6379795 -0.8109781 3.0728214 -6.204381 0.1174058 -4.3171835 -2.6600046 -5.5553403 -5.1430626 3.336331 -7.0073566 -0.09662214 -1.1139339 1.088003 0.5556563 4.601916 3.6066194 -3.567605 0.95269746 9.081318 9.329645 -2.5237694 5.192292 4.979416 2.501896 -0.6135915 -12.223079 -6.875719 -7.7400885 8.183923 6.3318715 -6.00158 3.1455019 -0.64733267 8.4486885 0.5998872 0.20101833 0.45089316 9.388276 -2.019128 1.7534233 -5.9571056 2.1736937 -3.0807781 2.140199 6.8900294	2,3-dihydro-6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one is a dimethoxyflavanone that is flavanone substituted by methoxy groups at positions 5 and 7 and hydroxy groups at positions 6 and 4'. It is a dimethoxyflavanone, a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a flavanone.
135482068	1.8002335 1.9020147 -0.81909674 -1.5305629 1.1165056 1.532044 -2.2708457 1.3250426 -5.660223 4.6911664 6.0635695 -4.335359 2.0595298 0.2947629 1.2812301 -3.8374267 0.28840226 -2.0113866 -5.6640744 3.0448275 -3.979463 -2.9397004 -1.4446905 -3.7576656 -2.5280333 2.084868 -0.7414193 1.8943119 -1.3541117 -6.1318493 -0.28088847 -1.8389426 -2.2427154 4.6775203 3.5218024 2.4775095 -1.9527179 5.2425513 1.9141948 1.4894582 -2.102751 -2.4056292 -2.4420843 -0.28939676 -0.881104 1.2602117 2.2727268 -2.3534153 -0.5146078 3.1281557 3.8047233 -0.83896244 2.3866162 3.6085856 2.1711287 -1.086209 1.4217899 -1.1478555 -2.8312778 -0.78150237 1.1135117 -3.1041598 2.5145051 4.284935 2.1545982 1.59158 1.8601228 -0.8698291 -1.1073365 1.0634146 -0.46265495 -2.8841126 -3.719745 1.1212093 -1.1163969 -0.65547544 -0.02929889 1.3081083 3.447438 0.31014022 -2.027737 -1.0844262 -1.7417234 4.5646296 1.2622464 -1.9556131 0.927171 0.17414892 5.52813 -0.078655705 0.5553885 2.8679192 -0.2773717 0.017448835 0.029146068 1.9572729 1.7562479 -1.2028866 4.029328 2.3299322 0.7867421 -0.11897525 -1.6556772 0.70471483 -1.71762 1.5335552 2.2985022 -0.3989653 -0.5007396 3.6778982 -5.47327 0.5323714 -4.743471 -1.5711061 1.0137686 0.15662846 -1.4326133 2.8180246 0.6896759 3.4819546 3.8598766 -0.8482225 -1.6968117 -1.2830737 3.1931984 -4.728155 4.542583 3.5988412 0.95515096 4.332686 4.588215 -3.7505047 -4.709061 5.4916973 1.419059 0.16549665 2.1614046 -1.3013297 6.0085707 1.7932136 -2.1979659 0.74173844 -1.6014363 0.9912603 3.8825676 -3.8692434 -1.3935695 4.9064875 -3.086607 1.3934019 -0.094816536 -0.81420016 -3.6183782 1.2175535 -1.0681807 -1.4297272 2.6218107 2.2642834 3.342324 -1.5779564 -3.9592512 0.098517716 -5.103371 -0.49631068 4.873896 -0.975048 4.1521797 5.317757 -3.948598 0.4834323 2.594203 4.2086473 1.5267444 1.3972387 0.19639632 -0.80591726 7.0983267 4.8158307 -4.396353 -3.5704718 0.681355 1.8078346 -2.7048893 -0.09979309 1.9264591 1.37812 -2.859402 2.3768864 0.6635413 1.5794166 1.4167485 4.2883477 -1.3648479 0.7852733 -0.8104737 -0.22506878 1.2061591 0.74035555 2.1603742 0.6894466 -0.4578155 -3.331748 1.2631267 2.697019 -1.0734506 -1.2468778 0.1984266 0.19293498 -0.32309705 2.1470463 -3.6463006 3.0514717 4.378508 -0.8509084 3.087404 1.0401473 -1.8542104 -0.1240682 -0.95562613 -0.082782485 -0.46895722 -1.1840357 -1.5720387 1.3253974 -5.247583 0.85339934 2.0453916 -2.6748898 0.18957505 -1.1745331 -0.16807927 1.1824114 0.13038546 -1.7838694 2.0040824 2.4073043 -0.046990454 0.0908193 0.96431863 0.14967321 1.4522535 -1.1281612 1.9956441 0.8786044 -0.40434265 -0.80014074 4.8714423 -1.0902699 -2.7717857 2.7430277 1.8986056 1.4038193 4.0278325 0.9897095 -1.0489364 -2.1584842 2.7777073 -2.528479 -0.7767769 -3.7373648 2.6317527 0.25287417 -4.2356434 -1.7631184 1.3037162 0.9872807 1.4524878 0.039709866 5.6614313 2.9907002 -0.44090933 -2.3931637 3.3284647 2.1872795 3.8554752 -2.9377534 1.024554 1.0130339 4.4538474 -1.346574 -3.0568433 -2.0211964 -1.1702471 2.4871726 5.752518 0.542886 2.3959625 -1.1618576 0.9990861 1.6577679 4.013688 1.166163 3.0573428 -3.303003 3.3150446 -4.1026073 0.800826 2.401865 0.8290786 1.3321043	Diethylamine NONOate is an organoammonium salt that is the diethylammonium salt of 1,1-diethyl-2-hydroxy-3-oxotriazane. It has a role as a nitric oxide donor. It contains a NONOate(1-).
70679124	3.3375359 7.0970283 1.961918 -6.6749477 3.6711695 -8.534619 -2.768579 4.739657 -4.7201576 4.1863246 10.069005 -9.765176 0.7621228 4.9069467 0.58465576 -4.513822 -3.4943063 3.1443117 -15.0900345 2.499723 -7.934983 -7.6839914 -4.3020906 -9.610848 -7.9051476 8.03482 0.40329826 12.526266 -5.5522428 -7.975249 0.8953183 -6.5218964 -3.585659 6.0339556 11.809526 7.6022143 -3.23443 13.408599 -3.5915115 4.454729 -2.8101108 -8.61817 -3.9352503 -3.6836474 -12.172086 2.3462505 2.8890498 0.60251343 -0.5345584 3.6438274 10.622525 0.44555378 8.289174 2.277803 7.214998 -7.959217 1.7017736 -0.36235544 -2.9016418 -7.2118993 -0.3978144 -11.593971 4.8733053 12.255641 2.720928 2.0859222 2.9490952 -1.6790929 4.1553197 -5.867264 0.11714034 3.0862012 -7.367028 4.621396 -1.4487774 3.5912516 -7.9939876 6.2174397 2.3495038 6.5081244 -5.7744503 0.1616814 0.12741587 6.491357 0.5864874 -2.8639882 6.6701574 3.6132581 13.599538 -3.30928 -1.6377959 3.0460978 6.730355 -3.8529243 -3.97093 3.8722396 3.3671503 1.4195454 3.5051482 6.7195582 6.7920523 4.857179 -3.683396 -1.490635 -8.609652 2.0230772 -0.5639608 -1.1994132 5.076302 10.594666 -8.6020355 -0.9660696 -11.801882 -1.5150266 6.0624495 4.0120025 -3.8880048 3.757898 6.317113 9.085162 13.760314 2.9952188 -8.572689 2.922462 4.137821 -21.556929 12.847094 15.852229 -1.2913791 7.6677833 11.79915 -6.6904225 -6.352851 3.3069582 7.0146565 -1.5606843 5.108101 1.589844 16.037415 0.5395737 -6.1635537 1.4474608 1.7341434 6.368706 13.49376 -15.550907 -1.0735143 12.795646 -9.730469 -0.06735667 3.614098 -0.47800282 -13.985664 2.8656206 -3.4628587 3.9379938 2.972339 12.252337 14.84011 -1.662951 -7.4730835 6.959986 -6.323421 -8.653298 9.010828 -1.4001305 5.6378193 9.19168 -4.895002 7.1642485 5.376449 14.220468 0.0005136728 0.40951854 -2.9178007 -2.2149658 18.153639 5.7853403 -9.066276 -14.163779 1.2906914 3.5182905 -6.5166726 -4.042866 7.5967875 4.0609803 -4.5714283 1.9531646 4.3640823 8.764985 6.839942 16.117563 -2.1107333 -4.356412 -0.223355 1.399754 0.99551946 5.6919456 3.6206765 1.9383526 -5.8397336 -0.23034199 3.5352638 2.7007906 5.9783254 -2.8815637 0.5746937 -2.3413482 4.2160926 1.6823695 -2.6944625 -2.5738726 0.42348143 -6.6047144 -4.0815067 1.4070517 -3.0222998 2.777984 10.744789 -3.3228185 -3.3903642 4.7052393 -3.6365242 1.9418656 -16.012249 -1.8752434 -7.2842326 -0.5510937 -3.8540401 8.177357 3.0753498 5.7344522 -4.3397985 -5.276473 5.968025 -3.0104544 10.157379 -1.7723211 -6.4113197 -1.7506216 -1.8514316 -0.25360572 4.3681817 -5.9211197 6.602784 3.6731522 -2.70013 -1.001677 -3.3996692 6.9045978 4.126868 3.6730473 2.6490836 3.8296251 1.4418331 -2.3768964 4.879997 -6.8824215 -5.5351195 -2.6871014 4.6754165 -4.2702303 -1.2673031 -5.410589 9.886035 1.7129772 4.544318 -4.653648 8.027376 -3.6023977 -4.4813867 -2.35979 1.640093 0.09128373 7.1316037 11.3608055 -0.124664605 -4.083049 5.3319964 -4.7697515 -2.1518862 -1.2181422 -6.2685213 1.1219772 10.311647 2.5161288 0.5499586 -0.90307194 6.1627665 4.0281706 9.365232 4.6184716 6.4694724 -6.683453 4.1049676 -8.271087 -3.1235893 4.762744 4.1774535 4.896571	15-methylhexadecasphing-4-enine-1-phosphocholine(1+) is an organic cation that is the conjugate acid of 15-methylhexadecasphing-4-enine-1-phosphocholine, obtained by protonation of the primary amino function; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 15-methylhexadecasphing-4-enine-1-phosphocholine.
29986451	1.4378647 3.8044236 -0.124602646 -1.9216719 4.5720196 -4.7114367 0.7564541 3.271195 -0.82145506 2.33644 3.8626852 -5.1726503 0.460251 4.420576 0.69520015 -3.4203398 -0.08020881 1.2042853 -10.271504 3.359871 -2.6965196 -6.0552044 -3.0194807 -4.7717276 -5.113248 4.1464877 -0.7426948 7.1766925 -3.258193 -5.7131023 -1.2666917 -2.1986203 0.40609866 4.02667 5.543218 4.674429 -1.1484487 10.826671 -0.5631141 2.5164733 -3.184531 -1.303312 -2.5747676 -2.361548 -8.649774 1.7137932 2.911085 -0.88460195 0.60293496 1.052127 5.6283627 -1.4216442 4.6617246 1.3385735 5.3394513 -4.1918926 0.001656469 -0.83505243 -1.7749805 -4.8069468 0.65175354 -5.889847 4.082781 6.8738346 -0.064216994 1.7545092 0.64287037 -1.7208018 3.2732668 -1.9569783 0.6289915 2.4574392 -4.7951508 4.063255 0.7078871 1.7640295 -5.851551 3.4038746 0.7757213 3.3290808 -2.7186728 -1.7726758 -0.81433046 2.2659607 -0.51561785 -1.0042205 3.4377825 2.7988648 7.2721586 -1.6606001 -2.7398496 2.387047 4.997651 -0.7270359 -2.4169254 1.1414212 4.6289377 -1.4762386 3.2676451 3.2279902 4.006148 2.9105918 -2.2355783 -1.2398839 -6.511715 1.4149301 0.45448267 -3.064039 4.02496 8.254307 -5.8795967 0.72760415 -6.7925954 -0.6962366 4.612766 3.3593302 -0.1055212 1.9798977 1.7391125 4.714681 6.8036985 0.9644928 -7.4334526 0.83234787 1.5257792 -12.962335 8.918756 8.078212 -0.8406633 6.1753864 5.672619 -3.6170218 -4.548633 3.1997085 5.6607985 1.5902466 4.186526 1.3153362 11.1720085 2.1805806 -3.6338882 2.1833096 0.26107204 3.4299753 9.561442 -8.677716 -1.41335 9.124593 -6.60989 1.7182237 4.5643463 -0.28016776 -9.247352 1.1174569 -3.8601196 4.893244 4.29018 7.8898954 10.423976 -1.671505 -5.8423815 3.640477 -6.4573092 -3.6414266 5.6607137 -2.6580594 5.683622 6.5881715 -3.0128613 4.007104 6.296492 7.81342 2.8453915 1.2722712 -0.8303764 -1.0497988 13.0988655 3.3784037 -4.259858 -5.7353578 0.9223931 0.40577137 -4.4027677 -4.0614305 5.8241973 2.6579075 -3.6500728 1.0879408 0.62956405 2.92943 6.864658 8.756188 0.15415311 -2.4316986 -0.58345413 1.2529707 1.0126061 3.3972154 0.87273324 0.35166636 -6.146497 -1.4668217 2.6714709 2.5952606 3.2225606 -0.96861225 0.20509475 -0.5669265 2.3187623 3.2928417 -1.667489 -0.37759617 -0.31666887 -3.8753524 -0.5398025 1.5117186 -3.3321552 3.0824564 7.3321557 -1.0974538 -2.376931 2.476633 -3.6385624 1.894939 -8.047468 -3.1209583 -3.9776928 1.0146604 0.12689233 2.0154507 2.7546515 3.5574632 -3.5666628 -2.9868028 1.0148878 0.54168 6.637615 -0.6038369 -4.8003554 -0.60207915 0.14022385 0.43164003 1.5341884 -2.4938946 3.6300879 -0.89882964 -0.23619151 -0.7789729 -0.72297907 1.7864884 2.0302103 3.1707416 1.6556821 0.96469617 -0.06092517 0.24020216 2.4080746 -5.0497108 -3.227922 -3.5964782 1.9451777 -4.118224 -1.2233883 -3.7632136 6.466652 -0.044163793 2.3810523 -3.8571196 2.749189 -2.5632217 -3.5027382 1.0030781 5.2492957 -0.10826273 4.5901628 6.216489 -2.3432326 -5.2355638 0.9879305 -2.737549 -0.18135782 -2.3986518 -2.742061 -1.1883696 3.6109953 -1.3955187 3.0402367 -0.8370827 3.144492 0.0021563917 5.687391 0.31661195 3.6017578 -2.750485 3.7550106 -5.3129263 -2.6895742 4.0221186 4.579972 4.355292	6-(O-phosphocholine)oxyhexanoic acid is a phosphocholine linked to 6-hydroxyhexanoic acid via a phosphodiester linkage. It is a conjugate acid of a 6-(O-phosphocholine)oxyhexanoic acid betaine and a 6-(O-phosphocholine)oxyhexanoate.
12736	0.32730997 2.2382698 -0.49722853 -4.1841965 -0.021636248 -3.953805 -0.42229402 4.0882845 -2.6099548 1.7008549 1.40504 -5.3544254 0.32254747 -2.171368 -1.2895746 -3.3143709 0.36110193 2.3786762 -5.677767 0.7953179 -2.8797956 -3.040971 -0.51158726 -8.101294 -1.0722226 4.349141 0.9364545 4.5776253 -3.7399063 -4.197686 -0.8527823 -2.813561 1.3182044 5.07445 2.7672544 4.2852306 -2.7436247 8.765826 -0.46066728 5.952305 -2.7029939 -3.0922844 0.111818135 -1.1312472 -7.2693753 0.30219185 -1.5164647 2.161417 -1.150767 4.058573 3.7683625 2.311339 3.301175 4.992491 2.7334394 -2.9782915 0.6739169 -0.9380238 1.0126494 -2.0712197 -0.2845474 -6.5820556 1.2558502 7.0529594 1.2188491 0.35390157 0.36788636 -0.03371966 2.4648323 -0.97831917 1.3388343 0.79078376 -2.9070058 2.8233628 -1.4375167 -1.5986919 -1.3271959 2.545828 0.85395473 1.3650839 -3.7592602 -3.286477 -0.3414107 4.155221 1.7594886 -0.9541339 0.1695734 3.009283 5.6763573 -3.0919528 0.57594174 4.217447 3.2172143 1.0111395 0.5879629 -0.6668993 0.8869395 -1.2129335 1.5074167 3.122332 2.6355643 1.6134543 -3.8792505 -1.7810738 -5.094406 2.9303064 -0.52682024 0.6561579 1.9430434 4.899883 -2.251126 3.313481 -4.8677845 -1.212921 -0.11589049 -1.0568413 0.69127643 2.8293295 2.1163187 6.0205274 5.2969313 2.2379313 -4.5965476 -1.0622131 1.5038922 -6.9475093 4.0986857 5.8708525 -0.02110292 2.630964 6.213851 -3.4213452 -2.6743925 1.7923985 4.3254304 -1.102476 2.3443637 1.8520238 10.327666 -0.12857932 -3.835924 0.8444703 0.3982463 4.15341 7.136251 -9.917233 -4.280913 6.2031364 -4.7446375 1.6084678 2.2073069 -1.000046 -5.3358197 1.6296748 -2.5541515 2.4223623 5.3550076 6.4640803 9.197405 -0.5611303 -7.9569087 1.4104061 -3.122098 -4.2185283 3.412866 -1.1086923 5.5931854 5.637206 -3.3517416 3.9415276 2.298244 4.0112176 0.72371626 0.80594486 -1.317161 -0.42759502 9.009634 3.7566986 -7.029327 -6.990922 2.1203465 -1.0041332 -4.2590337 1.7797778 5.250672 3.4037082 -2.8342323 0.42396164 2.6394296 5.5657043 3.923796 7.1721835 -0.84937084 -1.0780658 -1.6571258 1.217346 2.2009552 4.705855 3.5013711 -0.237507 -5.973058 -0.25753868 2.012067 3.7651238 -0.38317618 -4.9664607 1.5327544 0.759169 1.0540696 1.2741159 -1.3541114 0.89674175 2.6718051 -5.936009 3.214887 -1.8099213 -6.005783 -2.223156 6.2607636 -1.6746542 -2.100577 4.361241 -4.5355997 4.377629 -10.555307 1.2260916 -2.4750607 2.6594663 -4.5628767 4.173539 0.061827786 0.9926331 -4.584606 -2.8385653 -0.07111457 1.061003 6.7936172 0.6265121 -3.1580925 0.425789 -0.42498133 -1.6178194 0.28484246 -0.49417785 1.839993 -0.6829188 1.73871 -1.3296549 -3.2906523 2.9263718 5.262149 -0.69392496 -2.3913994 1.3553755 0.2617001 -1.5674324 5.0108604 -4.4258113 -3.9127467 -3.4786289 0.9273845 -5.1605167 -0.21472235 -1.9387714 1.5740178 0.1687901 1.3176727 -4.616773 4.028101 -3.0592322 -3.9967718 -0.69198775 3.2149374 3.170084 0.6196504 6.180414 -3.4651403 -2.7449596 1.5120957 -2.9134543 -4.5244727 0.16724235 0.34624803 -2.633513 4.485947 0.85285485 0.7545912 -0.007953731 4.733645 2.506623 6.7477536 -0.304678 3.9807782 -0.31768852 1.0557754 -5.0551653 3.5407472 -0.8492859 5.009879 4.0844927	Dodecanedioic acid is an alpha,omega-dicarboxylic acid that is dodecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as an EC 1.1.1.1 (alcohol dehydrogenase) inhibitor and a human metabolite. It is a conjugate acid of a dodecanedioate(2-). It derives from a hydride of a dodecane.
15940170	4.0553675 8.881608 -3.1512928 -6.8567305 2.741495 -7.7054276 -10.604769 5.5026917 -9.346039 3.1802938 9.030196 -9.838538 2.8391774 12.147398 5.620715 -1.2520391 6.4982696 4.1115527 -8.752395 5.9477925 -5.869793 -2.029612 -2.9100418 -12.272707 2.2013893 -0.7907671 -0.7127426 12.627157 -6.3261867 -3.9286673 -0.5964887 -0.25800738 4.4253225 5.5574794 0.97631234 3.5997999 3.2919455 3.939614 -1.0460447 -1.679935 -5.60748 1.9972447 6.561172 -5.3216367 -0.4567726 -2.0558128 12.528646 -6.975495 -2.3824592 4.229972 10.548516 0.978058 3.9768593 3.436338 -4.9041576 0.68064725 -5.9157724 -6.2307553 -5.5559006 -0.0570263 -1.21638 -2.811396 -3.837972 3.972295 -0.44468123 3.5777202 -2.757184 -2.2819643 -1.6278255 4.5842404 2.2095761 2.646533 -1.0898056 0.65938115 -3.0698771 -4.715656 -8.309407 13.690995 11.620028 10.620576 1.5219905 -7.1338487 0.17705387 2.0696917 -0.80773795 -4.4210663 1.3476908 -3.5608325 17.45641 -4.2798934 -1.9981922 -11.183367 -2.4908183 3.126575 -0.1643211 4.5459285 -0.22477083 -2.876192 -10.347442 2.6258507 -1.6482545 -9.960527 -11.368685 -4.915915 5.589965 3.663131 -2.9382298 -8.603466 1.3556391 4.651712 -5.95474 -4.5956364 -5.5836234 -0.72905064 11.804221 -6.919525 4.7975836 0.1644966 2.5646114 11.601929 2.8878117 -1.9035273 -8.38259 -2.1172893 13.446421 -12.379999 9.914187 9.084349 1.3631641 4.3764772 7.3054767 1.2587979 -13.679128 3.1007664 11.406312 5.5441732 -2.268916 -6.1038904 2.1879315 7.3211317 -4.2159696 0.9711033 1.0339553 6.6541414 13.076638 -9.473981 -2.9586122 5.7682223 -8.296578 4.7747107 10.518617 -5.094519 -14.354657 1.9275203 -4.1875305 -0.6305375 5.265936 1.2955296 2.469606 -11.302888 -1.1408173 -1.077515 -8.308392 -5.4544344 7.6389074 -6.482623 14.912296 7.3383756 -2.710506 -5.613861 -2.519488 0.028612494 10.067634 -2.5903986 2.9554284 -3.5052907 3.923869 0.09861166 -10.33068 0.99241614 10.233866 0.102273926 -10.632487 -4.081158 6.752255 -0.31393713 -8.067348 3.7457905 -4.4743705 2.9334452 13.844261 -0.4078046 2.1837742 -2.1717744 -11.478641 -3.9707642 5.21029 -1.3685614 -1.9004095 -1.1659155 3.446308 -14.099755 3.2527027 4.2807217 1.9616563 2.9537907 -0.41042697 -1.3774921 7.266533 7.5885386 -3.169065 7.9834385 3.51044 1.7705646 9.497689 2.7074978 -3.5301304 0.33864897 -1.8992707 -3.4825602 7.7218113 -11.94257 -10.792818 -8.426703 -11.093193 -1.2521921 8.803808 -5.0535884 1.8470746 -3.4045172 1.7657346 11.351915 4.4187384 -3.9404993 -2.7564187 2.6511447 -3.9851487 2.6723623 1.2672423 -2.7492232 2.218105 -8.894896 -5.939733 0.07593953 -4.397725 -3.6865284 7.2775483 2.3189602 -7.3403893 5.641293 3.9937766 10.191063 8.709098 -0.78625065 -7.4827466 0.73930943 6.052966 -8.194431 1.4936492 -13.379841 -3.4070463 -3.565219 -9.585505 4.606196 -10.29676 -2.5565696 -3.8231344 0.37410328 4.51519 9.0713215 3.568355 -2.8343754 0.6527049 14.260451 16.215858 -8.341482 1.3612515 5.4756074 -2.4263608 -2.6098692 -12.055794 -13.074576 -9.802095 8.374387 5.201787 -6.458391 7.432157 -2.5501413 7.7515845 0.5478504 3.7151997 3.5657535 10.222664 -2.0985973 3.7132428 -7.91217 3.394611 -1.7408373 0.6487772 5.7886887	Raloxifene(1+) is an ammonium ion resulting from the protonation of the piperidine nitrogen of raloxifene. The major species at pH 7.3. It is a conjugate acid of a raloxifene.
74483	-5.23764 5.3761244 -5.6671634 7.0209904 4.052174 -3.7538393 -16.447626 -7.999127 -4.50609 13.098441 14.356049 -0.18325488 -10.712751 19.086538 -11.52225 5.919432 21.391916 -12.949521 -19.926424 12.246787 -31.221134 0.5039673 11.902642 -7.4252253 -16.493395 -3.0152235 6.497355 5.826978 12.96257 3.535151 -13.709809 13.753967 9.089577 17.79217 -4.7199187 2.142592 30.117477 1.707037 -7.9821095 -3.7308486 -8.963219 -6.790609 -1.4598936 -3.873018 -17.868078 -6.6214294 10.250577 -10.535056 2.244952 -5.103676 8.819753 20.761126 14.008316 -7.022234 -1.3878112 18.576767 6.605585 -11.757321 -7.0669703 -10.5469675 19.907728 0.35915253 5.7863774 -1.5827649 0.91092443 1.9276329 11.790102 2.954297 13.78031 3.8295472 -8.699041 10.784226 0.48558265 3.9235802 -7.8382235 -11.038537 5.6976247 2.1131916 21.509367 -12.204135 20.637428 -2.6675968 -3.879416 -1.7864316 12.495341 -12.998653 6.140033 7.55448 19.533752 6.278849 -19.91384 -25.964828 7.9753904 0.82357985 -4.908481 4.5012245 17.307283 -3.927322 -4.756234 13.912358 12.422497 1.2412298 10.198113 -1.8027664 -13.20044 14.8482485 -3.470027 20.296833 4.911088 11.850105 -18.016428 1.8757052 6.504316 -7.5570836 -16.215897 -8.683179 -23.101301 2.0934794 0.99191236 -0.44348195 16.588253 -14.501966 -13.724722 -10.683876 -6.787804 -8.77857 19.03569 14.567654 0.2209578 17.229345 7.8627777 -13.225918 -23.163332 15.074005 13.007974 12.537405 4.312508 -9.08531 1.0161798 -1.1387404 -2.2616615 9.96438 14.974371 23.222975 18.09951 -28.549532 -13.120864 14.6893015 -10.825035 5.3348203 -5.3788633 -21.046936 3.3611455 18.199879 -5.2650685 -7.7805185 10.019732 16.271168 0.81726295 0.42686024 6.38985 -1.5768205 -5.667765 3.0157108 -17.782873 -4.8415165 20.02521 -7.656954 -7.3825965 -7.9110055 -5.2089667 1.7991879 22.16911 1.0859921 22.902418 -19.61968 25.04105 3.2931063 -2.09162 11.25568 20.569384 10.347898 -0.3689165 -7.1808214 19.983469 4.977499 -17.832531 2.6833425 16.979025 9.537863 29.129976 12.648565 4.3829975 -24.30968 4.1168275 -2.0936134 8.973772 -5.661541 -10.260996 17.728113 5.5481935 7.873422 3.9933648 4.463909 -2.8887298 6.2972546 -13.820925 -10.885169 10.667623 6.458457 -8.229746 7.4634657 -0.0006525479 13.335039 17.598303 11.0397625 -9.792583 9.228079 -21.311876 -2.4909267 10.83028 -9.513826 -10.495228 -16.516022 -9.103618 -11.580479 -3.4003668 6.0060334 9.534404 1.4530095 13.939313 32.781326 6.9180365 -4.3985767 1.8096588 12.244166 -6.876246 12.444583 2.5546508 -8.613994 3.2054303 4.3914266 -3.7030303 22.11857 0.8550512 2.467535 15.310955 9.230421 -19.64185 -4.1611395 3.7129786 21.996971 22.636002 1.1738472 -22.114365 6.006444 4.7067046 -15.512461 3.2790096 -2.2643452 -6.9226575 8.027412 -2.9312358 -0.6230799 -7.4252443 -14.432377 7.501413 -3.0687113 4.312235 -0.7915476 7.6680336 0.20341247 15.3809185 4.3501534 33.597874 -7.0306025 -0.51172936 -0.9296031 -4.0762053 -8.935852 -21.752405 7.056586 -24.80524 8.260812 10.29892 -1.8708652 -12.640328 -22.32342 -4.4984965 13.82146 16.622017 8.930413 15.596984 -5.962388 6.8577843 -21.772825 -1.8491799 28.930326 11.105992 6.5875793	Perfluorooctane-1-sulfonic acid is a perfluoroalkanesulfonic acid that is octane-1-sulfonic acid in which all seventeen of the hydrogens that are attached to carbons hvae been replaced by fluorines. It has a role as an antilipemic drug and a persistent organic pollutant. It derives from an octane-1-sulfonic acid.
91859168	-0.5412666 5.401013 2.1760378 -0.27351105 -0.428091 -14.263747 0.5404359 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335048 -7.376264 6.8167863 3.4703386 0.11451566 4.8330536 -5.8650856 -17.758333 8.219983 -4.079647 -10.964178 -8.237728 -3.4654129 -7.3755827 1.7988268 1.0241811 5.2671566 1.9246157 -3.0225885 2.7396226 -0.99299157 3.0363228 6.694302 13.325782 -0.7765759 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952364 2.3502762 -0.67497087 1.5146809 -1.5699369 0.10014409 0.39666212 4.5018044 -1.9016188 15.414293 5.0712247 -2.9604726 7.0861135 0.22778574 10.022839 1.1750826 -3.0089846 7.777829 -2.6367712 -1.1115576 3.4116182 -6.357154 0.16432613 4.996045 -3.8729384 -1.7793304 2.9170115 3.8652372 -1.1532451 -6.9385023 0.2761819 3.2820728 -5.74551 3.303668 1.6769509 -5.1550107 -11.5618305 9.177495 0.14846963 0.98677653 -5.8509264 -5.845757 -3.2314641 1.7705346 2.8349094 -1.703927 6.72294 1.0605913 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.79756767 1.1505305 -1.8160192 -3.201917 5.727886 1.83897 -0.18520994 -3.3552313 6.6668367 -1.0396099 -9.955624 -0.8123578 9.087671 3.437172 -0.9154456 1.8997759 1.2058558 2.5961125 -5.328588 4.320577 4.4402523 -1.588664 12.001199 -7.656433 -3.7024076 3.8020866 8.330018 5.4156423 6.8072605 2.124624 -8.801074 -3.5976233 4.2130747 -14.001405 10.092952 6.27787 -10.238258 5.2891355 -1.4398397 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946516 10.015042 -5.3307385 0.603624 3.3390121 2.5110633 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.264697 2.156281 -0.113364644 4.6722903 13.991565 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.616837 -0.45595405 3.0260868 -1.6807263 20.497828 5.0868115 -7.1629133 -1.3658766 5.8895893 8.266325 5.8334947 -2.1897256 -2.2215672 1.3541539 8.050971 7.976346 -2.394207 0.445884 -8.412935 1.2269809 -8.281725 -0.0415096 0.973337 -2.6934457 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.9580412 4.874256 0.2977135 6.3661575 1.5044874 1.233397 1.5821553 1.1576041 1.4895543 0.009337017 4.2301254 9.445969 4.5205555 -0.32026294 -1.6298763 0.15865262 0.031869125 6.067811 2.2066548 -1.6321406 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.28914225 0.018240072 2.7114751 -5.6156077 -1.0715353 -2.6662428 -0.511101 7.2859707 -2.2033134 -7.7584596 -6.551376 1.8627273 3.6862774 1.2904809 1.3951467 1.310062 2.6919453 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.4018717 -3.6738205 -2.2958236 -1.8177826 0.2472216 6.9155107 2.0941486 1.0049824 -4.1320863 -1.8529093 -2.3237858 2.428402 2.3124208 -5.580207 4.7987785 5.146044 6.4511976 0.41060445 -11.20477 -4.998458 3.5316172 -6.3629084 -4.0652924 2.0251515 0.021512847 0.7446603 -3.2730854 5.152135 2.7190125 6.547726 0.13080625 0.9979304 0.5940475 -0.19151601 0.29277378 11.654606 10.529102 0.02047409 -5.2062483 3.9324453 4.8011913 1.0244032 -3.1845365 1.3031197 0.34256095 6.616689 -7.392769 -5.4024096 -4.20241 8.56161 2.997042 1.861571 -4.7428527 13.633677 -0.8220173 2.6260965 -11.273514 -0.8736186 -3.797534 5.5342727 2.739456	3-O-beta-D-Glcp-(1->3)-alpha-L-Arap is a glycosylarabinose that is alpha-L-arabinopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is a glycosylarabinose and a beta-D-glucoside.
70678575	6.1053605 23.882584 -10.872441 -18.260057 0.4603675 -23.831646 -21.00857 19.837124 2.7789624 22.584934 17.87014 -42.266357 -5.3761992 16.022497 4.051851 -23.46629 18.044575 -7.7035203 -46.66292 3.7649937 -10.67058 -27.856142 -24.604975 -10.864517 -16.976969 20.062134 0.6073406 28.517279 -7.9304204 -34.511383 0.07794969 -2.8229358 1.4288726 25.160454 24.810839 2.5061872 -13.592376 24.03207 5.1164637 7.674756 -18.869886 -0.20044008 2.821187 -24.050865 -30.675606 -2.9247136 -3.0537736 3.5953093 -6.6547375 17.051737 15.743442 -12.670495 15.419393 17.040257 15.802659 9.706814 7.768134 -5.1157575 -12.82762 -13.063142 19.866552 -15.151644 0.6047336 15.513488 -16.590614 -5.9729743 15.0877285 24.560091 -1.9679173 -0.18410254 1.6366221 8.310398 -40.786804 -5.9046454 -0.8716928 -5.5078773 -9.75165 12.524645 15.216565 28.714838 -4.844061 -18.728464 -11.908547 25.786163 9.592247 2.042253 13.749851 8.323322 14.588543 -16.587267 -13.68045 5.1586823 4.645947 -3.5301197 -8.44685 9.523073 10.085711 0.9016565 -9.679507 -2.2855232 10.749156 -21.923061 -25.073341 -2.192806 8.050279 -0.4202004 11.026307 -16.24583 -0.8166517 28.195377 -15.010922 8.590931 -19.520555 -10.09235 26.836233 -5.476942 14.65556 -6.1682706 13.855391 27.74135 21.561937 -7.917707 -24.737574 0.27701402 11.6651745 -32.83065 40.32741 13.090177 -1.4268643 25.412716 21.380556 -8.572217 -21.529266 16.966356 38.05241 6.658438 7.631259 12.205563 49.15252 27.947178 -9.722174 -14.388954 -0.37388602 17.3664 22.265884 -29.753044 -17.377905 29.573727 -33.433228 2.5220823 9.309554 2.3203044 -44.48113 -3.117601 -5.9500265 -1.8551605 33.865536 30.18741 33.19052 -25.059565 -20.519321 4.1542196 -18.363665 -21.810068 4.565562 -16.410948 38.204628 18.880522 -17.337774 -2.1641762 -3.5940843 7.24162 15.422027 -2.519105 4.02416 -16.569628 14.791255 19.564371 -2.879162 -6.4155803 3.073571 -3.0638583 -15.801542 -15.197611 23.263231 -5.99905 -24.630964 14.182038 12.038645 8.476182 42.84967 22.235378 -1.3185909 -9.438335 -10.659171 5.42119 12.827065 -0.79546285 10.117372 -2.6585875 -12.326238 -12.1021805 9.873236 28.662725 -9.714183 -3.4611106 14.525325 -3.5955656 16.978476 19.294592 2.6306226 22.899792 5.896799 -6.5432916 17.14559 8.2377615 -4.4747014 5.625602 11.659261 5.87333 13.0647545 -25.824987 -22.372084 11.605381 -33.007725 -10.581265 3.3827639 -14.6129 -4.298006 -3.3924599 -1.1042272 14.483074 -14.812753 -26.917114 8.615346 17.195368 37.142178 -9.943446 5.8241525 -17.00223 9.201199 7.5656204 -20.063414 4.187407 -5.236203 -17.807713 6.9497333 8.885335 0.22790144 -4.8354225 27.581837 6.9581776 -14.29291 9.711292 3.644712 27.697618 19.72514 -20.588852 -1.6820252 -24.004932 -4.969 -24.505629 -8.40727 12.940356 3.5207093 6.1381164 6.1429863 7.623274 9.602262 -10.416599 -13.975221 15.130085 19.27649 15.278764 21.262444 0.75791043 3.8777096 2.5102558 -7.3398 -10.320438 -8.807978 -10.413956 -0.3276136 -8.948061 12.886573 -14.969791 -10.783594 -1.2544758 19.131514 -17.662846 25.02269 -4.713252 28.252716 0.05633238 -4.3536067 -34.553062 13.706444 11.469169 10.3733835 24.015112	Adenosylcobinamide phosphate(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of adenosylcobinamide phosphate. It is a conjugate base of an adenosylcobinamide phosphate.
54672167	-2.0787613 6.2757287 -1.1306286 -2.5704722 1.1937449 -6.170883 -5.272743 3.1395094 -2.171256 1.593116 4.0977345 -5.6871834 -0.28473815 7.0922847 3.2730994 -1.6570959 1.7188816 0.99376076 -9.125809 4.694422 -5.935911 -1.4706256 -1.3345902 -5.083846 -1.1802677 -0.5071336 -0.1407403 4.8527637 -2.1681561 -3.1912498 -1.0921296 -1.491884 2.2197108 2.2904992 2.054083 3.7593684 2.00548 3.5713851 -0.06680698 0.17416373 -0.87419343 0.8104233 -0.3835561 -2.9967074 -2.4593618 -1.4989636 5.198967 -0.6472142 0.055580936 3.71265 4.3008256 0.50464416 2.398743 3.0604267 -1.1014342 -2.7391267 -0.7425517 -3.2076647 -4.697901 -1.6429406 -1.6151736 -0.46666276 1.5756606 2.330361 -1.8946908 1.8554391 -1.5921758 0.49716085 -1.2489133 1.9627936 -0.6409224 2.8229158 -2.3176363 -0.33393222 -2.2553048 0.20809928 -3.050797 5.6421075 4.2832465 6.815916 0.5239254 -2.5017483 2.38324 0.98247695 -2.3514404 -0.07289544 3.721129 -0.62934995 5.655937 -1.6815946 -1.6796901 -4.7257004 -0.44610924 -0.24333787 1.1675711 1.580066 -1.4084452 0.5229791 -5.375704 0.05454181 -1.4659369 -1.5627639 -5.3518777 -3.3294325 3.6516051 -0.14610143 1.6919332 -1.1757307 0.6941161 1.2316792 -1.8467604 -4.3825626 -4.4747415 -2.568466 6.7188563 -4.314128 2.6126835 1.9637241 2.8715062 5.933946 2.6267455 -0.03290431 -7.993187 -0.4522925 6.9332585 -4.62093 5.258106 4.873263 0.17108801 1.8024162 6.1106772 0.48280045 -6.9628577 2.3051193 8.204548 1.724396 -2.5435886 -5.335176 3.476325 5.3662443 -3.3179476 -0.92872274 0.9329584 5.970473 8.849307 -5.6344566 -0.41657 2.065962 -6.7361336 2.574027 7.3487716 -1.9954093 -12.884464 1.5026001 -1.504536 -0.8523005 4.8558097 1.8074894 2.9771533 -7.154159 -1.0582936 0.53653955 -3.8356276 -4.551239 4.687626 -3.7658923 9.10601 1.7055345 -1.4394011 -0.9857981 -2.0965822 -0.4354776 5.198406 -2.9126859 1.8457972 -2.6266682 4.039982 0.25119314 -3.8794274 -2.4184031 5.7157927 -1.720457 -3.5304725 -0.82181 5.4469213 -1.4284856 -5.006201 2.9989927 -0.31608123 -0.40688312 8.740696 0.5872915 -1.7040253 -2.421668 -4.1112547 -0.15353936 2.3302355 -0.9782587 -1.4382489 -2.119813 2.477693 -7.3602567 2.5837867 2.4125538 1.1222531 2.0727634 0.09501132 -1.9892946 6.390963 2.9089518 -0.015097991 6.887795 1.9223163 2.3636358 3.70449 2.6918325 -2.4653409 2.9509885 -0.93486685 -3.2785065 0.67228144 -7.9725204 -3.4254785 -1.9484403 -7.600327 -0.17744255 4.3862147 -2.324403 1.8044021 -2.4002402 0.36803812 6.222151 2.106907 -2.5695572 -1.0279566 -0.57655275 0.6935098 0.47151354 0.5411416 -0.19499835 1.7309792 -5.6795993 -2.159156 -1.0822451 2.699975 -1.4584944 1.9985828 0.0026886407 -2.9533558 3.014977 3.554749 4.068542 3.2014794 -0.1931526 -3.5978162 -0.766648 4.0305357 -5.952988 0.07223554 -3.9825916 -0.5726108 -3.1444871 -4.969681 3.7049034 -5.011378 0.7393441 -1.43504 0.08915523 2.042296 1.9874685 2.5306287 -0.58436817 -0.096499056 5.79583 10.107384 -1.7535961 3.2460277 2.1989348 -0.08881384 -2.0065994 -4.8424697 -5.6455874 -3.8204453 4.8678637 4.409763 -3.5349858 2.5820258 -0.2513576 4.675896 -1.7055218 1.9896048 1.8260276 6.3159943 -4.0400524 1.6268921 -3.4571753 0.15849455 1.0342866 1.3136979 2.6432626	Cordysinin E is a member of the class of beta-carbolines that is beta-carboline substituted by a (2R)-2,3-dihydroxypropyl group at position 1. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a plant metabolite. It is a member of beta-carbolines and a diol. It derives from a hydride of a beta-carboline.
131953075	-2.4260662 6.922854 -0.083173335 2.1224387 0.9145051 -24.361013 0.5533287 0.6472402 10.953168 4.5636663 1.9895208 -6.972096 -9.743239 7.2334714 7.178771 -4.6934104 2.3915935 -6.6872306 -24.749311 12.951601 -9.621413 -13.295578 -8.33518 -6.1929474 -7.708886 1.1550419 -0.20015004 6.8175597 -3.820666 -3.1478264 -1.238117 0.02952817 2.7699592 12.136345 13.903464 2.3521078 -6.7088447 10.756597 0.25715682 -1.2574538 -10.174771 5.1702147 0.75321996 3.7579267 -5.578966 -0.7128397 1.717365 2.1260893 -3.9179955 19.912762 5.5594873 0.21560892 11.027788 4.3270116 10.711499 4.8672905 -8.133616 8.888263 -5.010026 -4.1797667 5.714225 -6.5566177 -0.3895064 5.9337 -10.292889 0.8566755 4.637977 5.1898775 1.2716669 -4.499139 3.461179 2.776665 -6.9864674 2.647375 -0.7132826 -9.032583 -17.446735 14.08802 3.411415 8.019375 -5.0919037 -8.788644 -4.4298863 5.007526 3.8658566 -3.6669064 1.5321481 4.5648317 8.116001 -2.6654685 -0.90532297 -1.8544894 -4.8796 5.2398586 -1.6469705 -4.296707 12.059231 -1.7683728 -0.686067 -1.3247482 3.4906373 0.03885144 -14.142543 2.0561073 9.122303 3.1528928 -2.8479192 -2.3774738 1.9567857 3.3776126 -12.519294 5.059192 4.5406985 -3.1064436 12.289787 -6.8705277 -1.4934382 6.5882716 7.216548 11.94084 10.275194 2.2721062 -12.892226 -8.77103 7.867921 -15.879197 17.885262 4.7689013 -11.234061 7.132609 1.9376281 0.6876004 -8.237681 15.672021 18.485641 3.372114 9.376341 -3.838063 12.010675 11.427965 -8.499829 -1.0221103 2.719873 1.6793715 23.071804 -4.999387 -9.708631 15.214726 -8.853829 1.2404747 10.775252 -0.8234949 -1.5371177 -1.3398226 -0.19152617 7.918733 17.145618 5.7174635 15.991594 -2.894414 -15.077937 0.92216414 -9.879344 3.6189187 3.849803 -3.957342 26.63014 5.6208 -11.539952 -2.9047182 10.928598 10.578594 9.047525 -1.990831 -2.982516 2.989267 14.220947 12.947702 -2.636452 -1.8269584 -9.4888315 7.4561095 -11.020876 -0.6217716 3.6398592 0.76650804 3.1696649 -7.3718905 5.109442 -0.98848706 8.319581 7.210251 6.1273165 8.342295 0.1704724 3.1039174 5.8974824 1.719877 0.042930443 -0.06919788 -3.5191634 -6.9445624 9.217226 13.727472 6.556239 2.4923391 -1.8843355 2.0145004 1.117558 10.380253 -1.2491262 -2.0044892 -8.175014 -2.3939338 -1.0812175 7.672388 -1.0302397 -3.215771 1.6454659 -6.219856 -5.7502527 -2.8732483 -4.2891383 9.421589 -3.4460108 -12.102989 -8.954666 5.12489 5.7052684 5.2543874 0.83437926 8.120815 3.0904963 3.6749077 -2.4187543 1.7105763 12.599393 -0.23738468 -14.915541 -5.946127 -3.5771425 -3.2059731 -1.7950158 1.3835752 3.8376365 1.3936759 5.939302 -8.880986 -3.9149709 -3.9735425 2.4299521 4.636028 -4.9560122 6.0819087 2.4469903 7.909522 0.7647952 -14.780513 -4.0035343 3.4199739 -5.336071 -5.475355 3.9097352 0.056777894 1.0931383 -7.657884 6.431488 6.1128325 6.3843203 1.9929523 0.58160096 -0.9491723 0.79196453 4.7900267 16.239973 10.512305 -0.7006165 -7.855559 8.004315 3.0786474 -1.8015535 -4.912751 1.4789912 4.073023 12.400278 -11.74526 -1.2937076 -3.8785088 13.563815 3.9222195 8.973057 -10.62327 17.437271 -2.9830537 1.9464216 -12.887342 -2.9780166 -4.579628 10.202777 3.9765792	HP_dp02_0001 is a heparin disaccharide that is 6-O-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 2-O-sulfo-alpha-L-idopyranuronic acid. Sequence: IdoA(2-OSO3)-GlcN(6-OSO3). It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide.
11786580	1.5782106 8.9294405 -0.5207061 -5.8514752 -7.733033 -11.711914 -2.941661 4.6003985 -6.6969266 9.247809 9.373218 -9.082465 4.9328833 0.6753648 0.16248916 -3.303584 9.144347 4.2454977 -19.274952 6.8053155 -6.0512195 -8.470348 -0.31877786 -14.59894 -8.985269 4.0168843 3.9596212 16.679298 -6.285892 -10.728915 -1.4535787 -6.49286 0.5821539 11.827627 13.895499 9.844833 -0.273812 11.836099 0.30319196 10.741223 -4.4423103 -3.680745 0.18914154 -3.2148612 -12.953549 1.5167084 2.5602674 1.7288626 -4.832441 8.058674 12.034356 5.8173556 8.125232 7.4380784 6.5095797 -0.9717617 -1.3325922 1.6862355 0.9531093 -6.404473 1.7336363 -12.853279 1.0670755 16.915184 -2.218676 3.684508 7.192019 2.5149827 8.030615 -6.1390777 4.84894 4.27759 -9.619387 3.2022574 -2.2199843 -0.7720909 -7.9961705 10.592613 5.237825 5.8979864 -8.401628 -3.0797367 2.2472918 12.454965 4.863198 -6.794145 -2.3451042 3.2208014 14.964406 -7.318984 1.9596225 1.1320313 6.4846454 2.9095035 -4.4581947 1.7088007 2.0666308 -1.9965155 -0.6005708 1.1752596 6.538184 0.020290986 -9.432141 -5.0096 -5.178575 3.769388 -5.676878 2.0711272 1.8957906 10.347654 -6.273384 -1.1968886 -12.093445 -5.212016 0.22431 0.48056078 -5.0758185 9.371724 8.193563 10.612762 10.119557 1.205894 -2.4085402 -3.7422643 6.9724517 -18.895397 15.181244 17.561657 -7.181895 11.003565 12.515365 -4.2257557 -11.650421 6.673475 14.749859 -1.9978739 3.531397 2.1189618 19.84007 4.8111463 -5.6026936 0.45765445 1.0893583 8.741613 16.006203 -20.506178 -7.492498 12.387535 -8.878718 -0.024193734 0.7393308 -5.244732 -15.241737 4.805694 -0.9156303 3.3567677 9.884001 10.503157 16.337872 -4.333385 -16.959831 5.626501 -4.2449274 -8.077211 3.7478986 -5.2644486 16.601774 14.753951 -9.548678 3.3897064 1.2339736 10.626639 4.631557 5.282125 -1.5503412 -0.36751795 18.83037 10.05482 -10.253 -7.2678432 3.8374078 -2.1956825 -11.854915 2.1804206 8.739312 4.764771 -7.2158766 0.051813148 6.962266 7.0866566 7.778081 15.069797 5.765158 -3.629973 2.2158647 6.72727 11.188788 4.6170826 5.780629 1.945605 -6.8791456 0.19309954 4.3441653 6.6295547 0.98657984 -4.9220405 4.184281 -4.587469 6.140237 2.668247 0.61545 2.7042499 6.1075735 -8.721369 8.180148 -1.0610714 -5.6873183 -6.4924803 11.100136 -2.5845177 -2.8030717 7.143606 -9.771186 8.529271 -21.394472 1.3546487 -9.5922365 4.8591056 -6.2366185 6.0735865 8.27634 6.3356814 -2.8729453 -3.6716218 2.135579 1.539094 11.171342 -2.0486765 -10.285944 -7.132131 -3.2770593 -2.6678038 -1.8222463 -0.8386198 1.622908 -1.1056713 -1.3021896 -1.5802686 -10.242764 5.338603 13.993286 4.3095717 -2.7801397 5.848794 0.4580962 -2.474715 12.286028 -7.5817404 -6.6922693 -2.9102504 2.5079324 -7.8738127 -3.9161248 -4.8873644 0.2382866 1.0780693 8.417094 -5.4292088 10.253465 -4.0298095 -5.086349 -2.2290974 2.5156653 6.8008146 6.0716567 9.976083 -4.8048897 -2.5553482 2.2254992 -6.5675955 -13.0214405 3.679308 -2.78835 2.3919213 10.071851 1.5414162 -0.4714535 -5.30031 9.554261 7.245753 10.993945 -3.9218853 11.490124 -5.993795 1.3822148 -10.148009 3.9275723 0.08852854 6.576355 5.950035	Citrafungin B is a carboxylic ester obtained by the formal condensation of the 4-carboxy group of (2R)-2-hydroxy-2-{(3R,5R)-2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trien-1-yl]tetrahydrofuran-3-yl}butanedioic acid with the hydroxy group of 3-carboxy-2,3-dideoxy-L-threo-pentaric acid. It is a fungal metabolite that acts as an inhibitor of geranylgeranyltransferase type I(GGTase I) of pathogenic fungal species. It has a role as a metabolite, an antifungal agent and an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is a tetracarboxylic acid, a carboxylic ester and a butan-4-olide. It derives from a pentaric acid.
5753	4.148997 6.1282496 -2.7700768 -1.7165624 -5.4265733 -7.3705335 -4.5340157 -1.3949786 2.7690144 8.787954 6.442494 -5.717861 -2.2531075 10.13907 2.2035358 1.8603138 10.969756 -2.373457 -9.884603 7.06043 -5.7045856 -10.041475 -9.397992 -0.7382081 -7.8046684 1.9507767 0.29500303 13.8020735 0.2892811 -5.1084237 -0.049181923 0.5949957 -0.38773373 5.941129 9.876969 1.1085503 -2.245146 4.7331057 -3.5532575 1.109065 -6.4724956 3.5261698 10.437469 -1.3324696 -0.61024815 -2.8370335 2.7372935 -1.7856418 -3.9670994 6.0162163 6.01774 -4.527664 4.8643456 -0.3320486 3.739769 6.495797 -0.15340745 6.145725 -2.104973 0.18514931 5.623369 -5.0470967 -3.9264581 8.24868 -4.0102773 -1.5590205 3.0452948 4.930995 1.939569 -3.6018088 -3.5188403 3.2442176 -4.892175 -0.29787886 5.661511 -5.9360933 -3.1020672 9.254945 4.4225974 4.169459 -3.4538093 -4.0680003 -1.203327 6.938244 2.9574008 -6.4771953 5.0421543 -3.0518181 12.397752 -4.8547697 4.397105 -1.5610096 -3.0920293 2.8712053 -3.467849 5.5955324 0.16872981 0.18025455 -4.5179687 -2.9607291 0.9243467 -9.195128 -9.836828 -1.4017324 6.4853916 2.9730384 -7.037263 -7.718741 -5.064234 8.648444 -8.848754 2.118228 4.647381 -0.27275437 8.309566 -5.858791 -1.4578478 -0.5744942 5.3541093 6.784307 2.2469616 2.844849 -5.41206 -3.8189082 7.991625 -10.102141 9.109811 5.3742423 -4.5434866 9.661523 3.9582524 2.7517688 -10.411213 2.8114448 10.048288 4.331839 6.2190237 3.4748921 9.630496 8.382184 -6.105775 0.5723169 0.28899163 5.885271 1.6823453 -5.2805023 -6.774422 5.648555 -4.333581 0.57751673 -2.8303263 -1.4877257 -7.0650887 0.989986 4.3869786 -1.0632021 7.841994 4.1009965 6.1069107 -3.8551424 -7.088218 2.3763163 -7.700077 -3.3146749 -10.052927 -3.2909472 9.591846 1.3290018 -6.9731236 -2.6287713 -0.30741155 3.258116 3.0765836 0.8543185 -2.1538014 -3.3961143 1.2541813 8.939086 -1.937015 3.8027172 -2.3501863 5.6523886 -9.05346 -0.28657252 4.821114 -0.56914365 -2.8882864 0.939118 1.7629399 2.0374272 8.480923 5.9795456 6.629458 -5.771157 1.0371413 2.853721 8.391673 0.37046906 1.0087028 2.028902 2.5927057 -0.9690407 6.1265345 7.0333195 5.474101 5.8506002 3.1754298 -0.39376396 2.1413245 6.907555 0.44416034 0.31233078 -3.7852793 -5.400412 3.9630244 2.3255873 -0.5653236 -4.321164 -0.53118587 1.3301562 4.7362 -4.940208 -3.9318452 2.247319 -0.75749135 -6.5411897 -1.1025602 1.7013242 -0.022264645 3.0702195 0.161317 -0.67314655 4.2655187 -2.2562358 1.2482599 3.7482624 3.8900902 -0.10504648 -1.4509138 -8.326256 -5.3297853 -1.6695422 -4.7856345 3.1135378 -5.0783243 -3.107454 0.49596745 5.009852 -1.9675874 -3.9167237 4.0224733 0.9448074 -3.1468184 2.1728477 -0.25618568 6.3873734 5.159283 -3.4948087 1.824476 1.7631274 -7.6491647 -0.052674502 -4.180978 0.61549306 -6.0437026 -4.842035 2.2715855 -1.7759526 4.7559485 -2.1975157 -1.8764536 0.7191886 -3.6390927 6.9138603 8.241214 -0.41376585 -2.3339903 -3.0675902 -2.0988142 -6.6161737 -9.181704 -3.9560337 0.39433363 0.78280145 0.68192583 -7.862799 -10.04922 -0.9635557 8.778929 3.305155 1.5117644 -3.070739 12.067221 1.4194771 -2.4618793 -10.202212 3.583451 -2.795905 1.8044944 5.772736	Corticosterone is a 21-hydroxy steroid that consists of pregn-4-ene substituted by hydroxy groups at positions 11 and 21 and oxo groups at positions 3 and 20. Corticosterone is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands. It has a role as a human metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone and a glucocorticoid. It derives from a hydride of a pregnane.
86289573	-2.6668022 8.739124 -2.3345783 -2.801522 -4.09307 -6.4224606 -3.812318 4.352758 -1.9045992 1.744927 6.792525 -8.87573 0.564778 7.490166 1.1908333 -1.8650798 1.3987978 -0.4410166 -15.6098385 4.455927 -6.6685343 -6.527843 -2.6748013 -5.666838 -4.7742953 0.62650764 3.0677638 5.7800527 -2.7762952 -8.180373 -0.12838702 -4.3755283 1.1541145 7.2805433 7.6577177 8.358388 -1.3314506 3.6096468 -1.7065562 1.374228 -0.522444 -1.742373 -3.5821142 -4.1486626 -3.8449597 1.8419721 3.0998976 2.162804 -2.3469687 5.5879135 6.94856 0.8550831 2.572951 4.239393 2.2050426 -2.0673234 1.2654519 -0.09649485 -3.1253343 -2.425515 -0.25887066 -1.4054111 4.2118225 3.9121878 -3.593007 2.7697337 3.8478825 4.468517 -1.4110341 -0.9598592 3.8283367 4.391602 -5.1254263 -0.26798832 -4.282655 -0.6861974 -4.801837 4.9328413 5.19002 7.1931252 -4.695922 -6.777395 1.5846214 5.6142554 0.7939934 -3.8991258 2.602685 2.685173 7.71612 -2.5079682 -2.136872 -2.8043222 0.8013227 2.1905224 1.0449 5.4018764 0.8702856 -1.0283117 -3.4634378 1.7271732 2.141338 -1.1052623 -7.67713 -4.649841 4.1375785 -3.7168005 -0.79877996 3.6409738 -0.017003924 1.7456963 -5.477051 -4.2795715 -5.831731 -2.6379116 4.996372 -2.2029765 -1.3507596 2.29725 2.236837 7.589767 3.6162126 0.628361 -8.021205 -2.6394513 4.266283 -4.2498713 8.474572 6.8407907 -2.5393844 4.436841 6.0523925 0.22391404 -7.275931 4.22459 8.637031 -3.1722045 -0.45459217 -2.636724 10.420673 5.362047 -2.0588686 -4.2349677 1.3308861 7.1453032 9.195432 -5.317162 -2.6947134 6.4418907 -5.3209333 -1.2909518 3.0420184 0.8563635 -14.3546715 1.5240934 1.2229953 -1.4507608 7.3137803 3.140791 4.680483 -5.4067492 -4.194397 1.9770806 -5.6919017 -3.9541106 6.55029 -3.2008991 8.896957 2.7429893 -1.6268325 0.034655206 -1.5660021 3.8886013 4.3542967 -5.079847 -1.0697287 0.96918404 8.769293 4.7296405 -2.459489 -3.2229102 -0.6207346 -2.9092782 -4.638769 1.8344228 4.435004 -2.6403286 -1.3777353 1.7522117 3.3165438 -0.32130963 6.767072 5.963047 1.3147509 -2.821777 -1.448422 3.7582972 3.7481923 -0.43880838 -0.40714186 -2.3165224 0.36692137 -3.084481 4.762331 3.6038582 3.5666106 1.3863177 -0.8916336 -2.8769822 5.1371465 0.6923949 3.8320131 5.205467 3.2893317 2.9597259 3.7025533 1.6787363 -0.40826023 3.157353 1.5263301 -2.3031719 -0.71219385 -4.1955423 -2.2774925 1.1007969 -8.067452 -0.3496853 1.6190333 -3.0607417 -2.316022 0.21195234 -1.5813588 3.6325862 -1.0759908 0.05467745 1.4008996 -3.913493 1.7589238 -0.5526508 -0.9621941 -3.1575778 0.9031587 -6.2534637 -0.80656207 -3.5456653 5.2165813 1.3375819 0.3442703 -1.096832 -0.85183597 6.089592 6.2906775 2.8716223 3.0947988 5.9897637 -1.9866523 -1.8787578 4.1319065 -5.2213287 -1.2003802 -0.011287138 2.0539906 -6.0232797 -4.1883154 0.8414446 -4.0813513 3.4588437 3.8599005 1.470949 5.2753463 -1.7949862 2.1110725 -0.3244973 -4.0376406 1.665323 6.5654845 4.1776032 2.04573 0.012104094 3.3791928 -1.1255693 -5.746417 -0.9177213 -1.9784949 2.9534128 9.946558 -1.7108444 -2.9796188 2.6340532 7.503858 2.1949816 1.5933254 -1.9404833 8.609763 -6.5655017 -0.15780386 -4.6326623 -2.2523532 1.7445159 2.8158782 2.6714993	5-(2-oxoethylideneamino)-6-D-ribitylaminouracil is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 6-amino-5-(2-oxoethylideneamino)uracil. Unstable mucosal-associated invariant T (MAIT)-activating antigen, formed by non-enzymatic reaction between 5-amino-6-D-ribitylaminouracil and glyoxal. It has a role as an antigen.
91828270	12.371466 24.391743 2.4102967 -8.056454 2.990252 -29.107567 -6.267184 13.918805 8.257324 20.721611 19.653738 -19.03474 -3.3977046 18.139408 6.9477053 -5.9895353 17.171537 -4.5015626 -39.361862 20.349508 -26.225222 -24.07134 -27.680214 -15.525465 -25.49343 9.117899 6.201964 31.860504 -6.9405675 -18.654346 1.4493967 4.3077 1.7442182 21.0367 29.32941 5.597625 2.4613645 20.888926 -4.7691445 2.7478004 -17.958405 3.2751083 5.62767 -7.1844378 -19.835917 -2.7060118 11.017562 -1.2193605 -4.1889834 14.885774 23.579744 -4.772072 16.16452 8.152057 20.352112 1.9221201 3.7107358 6.681094 -9.472908 -12.8935 10.974975 -18.643383 9.194175 25.712116 -10.026458 -3.617848 8.286919 6.226788 8.146328 -0.19254899 -5.424465 10.867524 -25.356258 8.364059 3.9281147 -3.3306062 -19.93728 17.368267 8.768722 9.626688 -11.151838 -10.579102 -2.2026105 15.895253 4.5954995 -10.633423 17.652418 1.6673709 26.876593 -14.81283 0.38574326 -4.6912637 3.2463849 6.3823 -9.02356 4.7533507 12.106662 -1.9030188 1.5222803 0.761803 10.880304 0.24466366 -20.03067 -0.65363765 6.3194437 1.7975111 -7.645879 -7.061699 0.12528706 29.227373 -25.623999 -1.9445539 -4.284547 -2.12633 20.199352 -9.504914 -3.5171056 1.2741044 18.087553 20.016203 18.816168 2.1066046 -28.625937 -2.382209 16.903198 -29.685396 36.91539 17.525717 -9.804542 27.105873 15.599781 3.4553576 -26.574356 20.601131 32.82436 1.7559047 13.764642 4.2397075 33.28965 22.607296 -7.2263255 -4.0079827 6.3134065 20.747988 25.506187 -24.565592 -12.871147 30.977716 -27.946384 4.7387867 12.083019 -1.2375411 -28.021364 6.5467954 -1.9689716 2.6650846 24.95137 23.938099 28.64153 -14.884941 -20.532677 1.8748739 -28.57113 -13.090809 -4.754929 -14.079577 38.040726 12.245474 -18.973204 -5.938264 3.9201171 13.788425 13.690981 -5.0974493 -1.67006 -9.45316 22.804325 18.067114 -4.151077 -0.9728684 -1.3395844 3.8451316 -12.078377 -1.1375062 20.392323 2.1895115 -0.9059612 -6.6784043 5.7062917 1.4664965 22.736189 17.33188 8.813393 -12.5658 -2.419315 10.840053 8.2791815 -2.9172544 -0.16468012 1.777695 -2.672873 -7.9233522 18.551105 22.267385 8.1196995 9.647789 4.9654465 -3.647829 13.12518 19.002699 5.344403 2.0256705 -6.625721 -1.5240517 2.467174 15.825864 -3.5561864 3.9331617 10.229965 -0.78784955 1.9136983 -15.749018 -11.140076 8.323878 -12.916231 -17.506994 -10.73298 2.852525 1.0110719 4.8226533 -1.561629 9.49592 -2.4588332 -4.2763615 1.4495012 5.552911 20.885826 -2.4242845 -2.97882 -13.022888 -0.4113099 -1.1916047 -5.1526117 -2.6254218 6.078818 -2.6687677 -0.76489717 -3.932066 -6.067787 -7.446099 17.174046 8.483049 3.5259874 4.720576 -2.9446826 17.2612 9.268975 -24.10381 -4.855161 0.8301234 -9.656617 -6.5226264 -8.996005 -1.740846 1.2062488 -7.284289 10.364014 0.1019911 14.100722 -7.044401 -2.6917481 4.001195 8.448562 1.9773576 30.600023 4.010078 -4.798018 -16.32019 -2.966766 -4.7888994 -5.8682594 -10.121793 -5.887094 1.2126497 11.78055 -18.93327 -12.870957 -9.211115 18.67934 -2.116757 15.209048 -6.735915 26.383493 -6.317582 -1.7738872 -28.011335 -1.7782569 5.375811 8.164342 11.636502	Lithocholyl-CoA is a member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lithocholic acid. It has a role as a human metabolite. It derives from a lithocholic acid. It is a conjugate acid of a lithocholyl-CoA(4-).
91826563	6.6612654 6.1257977 -1.1152154 -4.9301624 -4.9102626 -7.7266393 -4.882965 0.47403303 0.86245584 8.764418 7.9223194 -8.749187 -2.1603053 9.344919 -0.35032684 0.057544645 10.280704 -2.4995894 -12.054724 7.092728 -8.983502 -10.024685 -9.242887 -3.3626108 -9.901427 2.6178615 2.0122058 17.126942 -1.8142174 -7.351154 1.7168664 0.20300017 -2.3456464 7.9962955 13.461106 1.585784 -2.8418689 5.8498716 -6.331954 2.3398378 -5.954465 0.4664892 9.825441 -1.7279766 -3.8412893 -2.1915596 3.539224 -0.5079645 -2.6991796 8.187952 7.002057 -4.3597064 5.8166924 -0.52882373 3.074591 6.3269534 1.6026 6.1420255 -1.8845904 -0.9198328 4.665976 -8.843344 -1.2784183 13.992734 -4.9876523 -2.443651 4.417541 6.5870714 2.9492648 -3.8178155 -5.6581745 5.145054 -6.091991 -0.58422726 3.6544676 -6.882758 -4.485751 10.701054 4.3531747 6.204159 -5.7513084 -2.1867146 -1.7055585 9.496275 3.289973 -8.318635 5.669732 -3.2187617 15.49951 -6.1866674 4.6077957 -1.4241555 -3.8356671 3.5157 -3.4114513 6.9462523 -2.1880107 1.8362621 -4.5894637 -1.3874203 1.7397211 -8.345472 -9.608087 -0.565403 6.1848173 3.9691296 -9.829544 -5.9320054 -6.776162 9.507322 -9.655138 0.14798531 3.8408132 -0.4575677 7.9579163 -6.7767572 -0.6751875 1.375483 6.2239347 9.3729105 4.780978 4.468348 -6.3640103 -2.9045455 7.0682874 -12.286234 12.76227 7.206512 -5.2974014 7.300836 6.553948 1.4739714 -11.551559 4.114355 9.604106 1.9972174 6.220442 5.0033917 11.8515005 7.3559403 -7.2981653 0.6520493 0.6216618 6.5591016 3.0749755 -7.49159 -7.173979 7.986761 -5.83464 0.9706867 -2.6932588 -1.2823989 -8.7658205 3.0561345 4.95032 -3.2476318 8.267294 5.5815487 8.549155 -4.8687987 -10.0560465 2.261073 -7.9039836 -6.2070312 -10.9207945 -3.5568717 11.907644 3.7873845 -6.4346137 -2.16447 -1.5200999 6.3746862 1.3656611 1.498949 -4.7723503 -3.801259 3.828087 11.735872 -5.169418 -0.87110245 -1.9880452 5.2167187 -8.749159 1.960741 7.270875 0.23835611 -0.9249539 0.05495195 3.7374897 5.356474 8.38271 10.622306 4.420858 -7.4435363 2.0324426 2.9232013 7.20653 1.951078 2.4967349 4.033555 3.3794994 1.3539679 7.3203135 8.87021 5.74045 4.7731013 2.8716452 -0.0112617165 2.2396224 6.3869452 1.0433474 -2.5473402 -5.524248 -6.189315 1.4233103 3.9427164 0.34692 -4.7667546 0.13308862 -0.37612408 3.8431246 -4.9509587 -4.6439943 2.337133 -3.301945 -6.754992 -5.483659 1.8453194 -2.860873 6.8877516 0.605721 -0.6964613 2.5417726 -0.87314653 3.1265702 3.3175952 5.8399687 0.6403239 -1.9665242 -8.470614 -6.74724 -1.6289233 -3.029436 1.3516299 -2.8479817 -0.9759214 -1.829172 4.7358456 -3.0441535 -5.0574784 5.2544336 1.4023261 -2.639166 3.2865746 0.5029762 5.791854 7.298734 -5.819596 0.3077373 2.8874831 -5.5571756 -0.28680682 -4.81761 -0.10745114 -3.9183035 -3.283984 2.985107 -3.4352663 7.2986956 -2.192599 -2.1645012 -2.662224 -4.0867543 5.841017 11.017828 1.5430157 -0.88873434 -3.6552858 -2.3879628 -7.8013926 -10.703403 -3.261237 0.6950097 1.9933121 2.9956892 -8.020471 -12.579314 -1.7664108 12.447198 5.087757 4.215436 -2.1160302 14.2104025 -1.8912194 -4.3021116 -13.971265 1.7490633 -3.2028854 2.9091318 6.8041596	Barogenin is a cholestanoid that is cholest-5-ene substituted by hydroxy groups at positions 3 and 26 and oxo groups at positions 16 and 22 respectively. It has a role as a plant metabolite and a food component. It is a cholestanoid, a 3beta-hydroxy steroid, a 26-hydroxy steroid and a 16-oxo steroid.
127995	0.3968966 2.6195874 -1.6445924 -1.3771565 -4.4878397 -1.8032326 -0.41450506 0.7690737 -1.6719253 3.0330367 2.3342571 -3.6564841 1.4512048 0.21549308 0.32254827 -1.0741401 0.031739444 -2.8401494 -3.9554012 2.3520525 -4.0274396 -2.7853012 -2.334632 -3.5960038 -4.146102 -0.892304 -0.20488334 3.737279 -0.69997674 -3.8516262 -1.7353705 -1.5949848 -0.37491527 2.7512243 2.988107 1.4654045 -0.9302216 1.6516731 0.8628952 2.3263464 -1.9411303 -0.820542 0.57059467 0.07397753 -2.7637794 -0.14906341 2.411135 -1.6056138 -1.778777 0.98629415 4.278221 -0.96601796 1.4273618 2.312408 2.9007876 0.8930509 0.32488433 -0.15149367 -0.83326817 -0.71596444 0.52844906 -2.5354872 0.7059959 3.7634645 -1.6179628 3.180738 3.0185626 0.95177716 1.3218772 -0.30976355 0.84914225 3.1818314 -3.4679763 -1.118823 -1.7142991 -1.9430456 -3.526058 1.652472 2.255292 2.6360245 -2.670714 -1.5470426 -1.4469473 3.2253058 1.7951275 -2.9751127 -0.8888624 -0.07422505 3.5769143 0.09189059 -0.99247813 0.10653517 0.015009865 1.3138149 -1.0094827 1.799275 2.370386 -2.694903 -1.4839565 0.51563096 1.8738291 -0.8147349 -1.9884114 -1.2689493 -0.41246125 -0.9992025 -1.3350563 -0.29780158 -0.40993196 2.013735 -1.4654137 -1.0841392 -2.7035644 0.38092744 -1.3475487 0.17804807 -0.64267313 0.29652685 0.9184182 2.634593 -0.07873608 0.052828357 -1.1383392 -1.1817181 -0.41903377 -2.2416003 2.7145562 4.3266063 -0.47369862 -0.015836641 2.6569004 -3.0695057 -4.955902 2.1655135 0.88787764 -0.4471305 0.54443544 -1.1597904 6.084549 -0.17375699 -1.1532176 0.6296521 -1.5575871 2.8558068 4.5193844 -4.586778 -2.1786594 3.3761485 -1.6997895 0.77301145 -0.45887282 -1.918086 -3.1189504 1.4403613 1.8736917 -0.32513207 1.8189018 3.025766 1.2525773 -1.184017 -2.4178948 1.2323676 -0.96126175 -1.0790111 -1.2255145 -3.444384 4.7201676 3.1741834 -2.683046 0.13479063 -0.619608 1.9134437 0.36074635 0.54465765 0.89002275 -1.4366605 4.512473 3.0080576 -1.8931408 -2.8530145 2.3488476 -0.2153566 -2.1685429 -0.14897013 1.5674553 1.6639119 -5.096467 2.1967947 0.85428524 2.083715 3.3728085 4.84494 0.91109085 -1.9665502 -1.4140208 -0.6426001 3.6351426 1.2036669 1.8001927 0.25759923 -2.1218233 -1.1348155 2.3252237 3.2535641 -1.1821063 -1.5959678 2.1924825 -1.7972277 1.5135716 2.11921 -0.09937307 1.1470547 -0.104781836 -0.56216115 2.9659202 -0.058782883 -1.7364627 0.20805043 2.3887575 2.3022351 1.0637974 0.0687111 -1.2953448 1.0786287 -5.5664673 1.0123004 0.6218855 0.17177 -1.9243354 1.1465825 1.0280908 2.9554234 -0.27845362 -0.8657385 2.4103763 0.25248078 -0.5970109 0.7091514 -0.5819454 -0.6556488 0.3262456 -1.0995001 -0.40091795 0.2678825 -0.12154429 -1.4275218 1.3122749 -0.3428228 -3.2888925 -0.30733314 1.5648332 1.6736755 2.0629983 1.0743868 -0.5999102 -0.26544887 1.7098825 -1.6281807 0.13844527 -1.2849137 0.8607444 -0.8970927 -1.8169299 -0.961989 -1.396943 0.48555356 1.0816947 -0.18471299 2.2583437 -0.27701032 -2.5612667 0.013640285 0.96562815 3.1083481 2.7798505 -2.9166172 1.557762 1.6295091 0.46480843 -2.1827977 -3.9280305 -0.47126898 -1.3254197 0.9840109 2.8126838 -1.9549515 -1.536395 0.508181 0.62377346 1.5905429 4.446748 -0.21485955 2.275254 -3.2512558 1.0637474 -2.1539967 0.18922412 0.4378152 1.2416974 1.1969601	Valanimycin is an azoxy compound that is acrylic acid in which the olefinic hydrogen at position 2 has been replaced by an isobutyl-ONN-azoxy group. It has a role as a bacterial metabolite and an antimicrobial agent. It is an azoxy compound and an alpha,beta-unsaturated monocarboxylic acid. It derives from an acrylic acid.
42640473	2.1134353 5.5900555 0.3160831 -4.1220613 -0.8175317 -8.2657795 -5.2202764 1.6838491 -1.4231429 6.978321 7.049539 -5.0858893 0.49388868 1.546078 1.8987286 -2.011097 4.3396306 0.87381667 -13.5634 3.8322713 -4.724115 -10.175862 -4.6451964 -7.043998 -4.109824 4.1056967 1.9427583 9.630848 -2.3781826 -6.8466005 0.549592 -5.2167873 0.62931013 8.169253 9.901538 4.4974885 -2.9226093 10.921858 -1.0483187 2.7547748 -3.840438 -2.7534103 3.4393072 -3.280937 -4.8084683 -1.2424542 -0.75380385 0.2553882 -3.4434524 7.834006 8.639438 0.034906633 7.9436274 3.2919571 5.228757 -0.36272597 -2.6116462 3.3504837 -1.644439 -2.9926116 4.1941557 -6.7704716 -0.49044776 11.356381 0.45925587 0.65331376 2.278119 3.0328593 1.8483192 -4.4281087 0.021602347 1.6855081 -7.7572856 2.8526902 0.054591578 -1.3765733 -4.4055886 8.134303 4.119192 5.2947164 -6.162505 -3.0690045 0.22253107 7.7233124 2.4388533 -4.4366636 2.762611 -0.20073205 11.171456 -4.9083757 2.8202868 4.145121 2.5842752 1.2885869 -2.9939098 0.82235634 1.2698376 0.4163503 -1.1989844 1.4150817 5.168328 -0.58543897 -9.485896 -1.0442568 2.7288826 4.2697644 0.6857579 -2.453417 -0.01932165 7.8162947 -5.8709316 1.987366 -4.1637945 -2.5943933 6.565369 -2.7752542 -1.3700737 4.3277106 5.7070665 7.8966846 7.9592977 0.19600579 -5.3174963 -2.1979277 7.795093 -14.724603 9.767765 8.030209 -3.5899944 8.205528 7.4765887 -2.2704012 -9.712275 8.11758 11.507694 0.22013067 4.8261843 0.28521273 11.192645 6.0606437 -2.942637 -0.58171105 0.635862 3.8248434 9.600138 -10.865196 -6.9707875 9.806834 -7.949943 -1.0133606 1.9453342 -0.5721195 -8.55593 2.910113 -1.481256 1.0689875 7.928925 6.670858 9.990676 -3.4841254 -9.771462 1.8627436 -6.428041 -4.580678 5.394017 -1.4258746 12.25843 8.46744 -10.331775 0.40921628 1.9364088 8.926314 2.8827438 -0.3637095 -1.4575356 -1.5030563 10.004553 4.829843 -6.923931 -4.302803 -1.4277 2.4749916 -7.9549127 -0.22967455 5.503057 0.9501702 -5.9737782 0.62139183 2.9945042 3.7892916 5.264672 7.6752386 -0.28854406 0.20952037 1.0232248 2.9418995 7.120212 2.6516757 4.269436 3.3132522 -2.4416938 -3.9224935 3.2228756 6.350625 2.8887196 -2.9919477 3.0046291 -2.1024964 2.808475 2.3618705 -2.7026744 1.7561119 2.9127579 -8.155215 2.0448678 -0.033968747 -4.3897843 -2.3335202 3.550442 -2.9823897 -0.372345 0.63403994 -4.7529078 4.920773 -10.958416 -1.4408478 -4.0870876 -1.0717261 -0.97161084 5.3320904 1.4459009 3.4675117 0.5366315 -2.700432 -0.96345675 0.49847922 7.303652 -1.5797217 -6.950575 -4.8259096 -2.6918104 -2.3282707 -0.98695153 -0.31529796 0.33054644 0.41672048 0.8877494 -1.4311576 -6.2292624 1.3903829 5.3856783 1.3400968 -2.524947 4.190115 1.5292563 0.25551867 5.7983136 -5.927494 -3.1319523 -1.9423443 -2.4508405 -3.915981 -2.82978 -2.6045842 -0.29675832 -1.9035494 3.6412482 -2.4535284 6.487949 -1.3535407 -0.9768434 -4.1123166 -1.3755156 3.5803523 4.3696666 5.6608872 -1.6100452 0.7987026 4.410769 -1.6632128 -8.165005 -1.6085247 -1.9819027 2.687944 6.4235277 -0.23993704 -2.820559 -0.71991 7.1172056 5.571882 4.1734805 -1.2742827 10.057241 -0.68976325 1.8329349 -8.546793 5.5886517 -0.6680521 2.4429393 5.906765	Isariotin F is an organic heterobicyclic compound that is a lactol isolated from the entomopathogenic fungus Isaria tenuipes and exhibits antimalarial and antineoplastic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a lactol, an organochlorine compound, an organic heterobicyclic compound, an enamide, an enone, a tertiary alpha-hydroxy ketone and a secondary carboxamide. It derives from a trans-2-dodecenoic acid.
65126	3.612029 3.8113418 -2.394433 -3.2381618 -4.8941936 -3.6656332 -3.3069131 -0.6297729 0.11712958 2.7304218 8.127358 -8.194463 -0.25666133 10.574338 4.0694313 1.2574302 9.67993 -0.92495227 -8.930508 4.879707 -4.0091586 -8.0673685 -3.4051538 -2.4322622 -3.0261893 0.35315117 -0.20548317 12.450745 -1.9417028 -3.9196837 2.2652693 -0.9298401 0.7195801 6.48685 7.2088757 2.2832184 -0.03820108 2.6371484 -1.781293 0.36911377 -4.407118 1.9657671 6.7807164 -6.8557706 0.04174289 -1.3794589 4.79597 -2.8928263 -0.6782104 5.1044016 5.746132 -2.655265 1.8837923 2.8028193 -0.49690235 7.011636 -2.2943196 3.5560067 -1.7478418 -1.824085 1.8478405 -5.946954 -1.7094934 8.738627 -2.7179263 -1.8794763 2.726092 4.291962 -0.13114534 0.18971515 -0.9219102 1.5980116 -4.6833363 -2.7553504 1.0432508 -4.435036 -2.0898368 9.884694 6.858469 7.8187466 -2.3693905 -2.6909747 -2.7059088 5.556755 2.7346196 -5.3164926 -0.66830385 -4.590626 11.782211 -3.281044 1.1853313 -3.8173904 -4.141279 2.0764675 0.72170144 7.236923 -0.64455533 3.0062816 -6.6027875 -0.79043406 1.8789519 -10.770856 -6.897755 -0.34309882 3.753094 2.8625035 -5.638182 -5.878002 -2.624501 3.4838023 -5.1144743 0.53997463 0.46507704 -0.7177706 7.025514 -4.724553 0.7566394 -0.8342333 3.3708534 8.409016 1.7227046 2.5881777 -3.886265 -1.378649 7.781883 -7.8108788 8.195408 4.0003157 -3.1396098 4.8301735 2.318982 1.5294266 -11.513433 1.1677399 8.74319 4.0635076 0.3565126 1.3728371 8.503061 6.8611827 -5.904243 -1.3100172 -1.3530765 4.0039716 2.7439413 -7.8184786 -6.546035 3.153668 -3.5246155 1.0896978 -1.8840687 -1.8863457 -11.098405 3.1277947 1.9290459 -0.74113035 4.9890327 3.0094857 2.4914336 -4.9759 -2.810149 1.2167207 -4.001811 -4.106726 -4.2196074 -2.813653 9.201069 4.0356483 -2.7924514 -4.594992 -1.5681084 4.2097106 2.4384885 -0.79694587 -2.5308688 -1.8577318 -0.2952501 4.9756846 -5.06977 0.7277472 1.1505088 0.08387199 -7.314747 0.13132806 5.4184284 -1.4773427 -5.174532 3.5709288 -0.7762656 3.4654775 6.5098596 3.63522 3.510268 -4.375243 -1.0589303 -0.7424287 5.495375 -2.5768273 1.1329982 0.4970189 3.9466841 -0.8198449 4.614708 5.9486775 0.7456068 1.9453048 3.7272103 -1.0088184 3.4091954 4.543594 -0.665784 1.8356104 -3.851211 -2.5410357 4.270854 0.09236418 -0.22907472 -0.9389489 0.64110756 1.8101572 4.605015 -5.267515 -4.984789 -0.8845424 -3.5729725 -4.559862 1.2208221 -0.028179348 0.67379004 1.7621305 2.1539392 4.2434063 1.4808545 -2.9239228 1.2186809 2.4081323 0.47390592 0.5552075 -1.0549316 -6.5889544 -3.276483 -2.4372222 -4.247965 2.0858948 -2.933145 -1.7400515 0.91980195 3.8733032 -3.002143 -1.6599268 1.9838818 3.6474586 1.7519989 0.39128834 -1.82559 2.5000377 3.491773 -4.305788 3.1846836 -1.7611581 -5.0554943 -0.9240813 -4.973777 2.1203523 -6.421206 -1.3556378 2.2061038 -0.07415949 4.5208254 0.7950018 3.0487773 -2.4094357 -2.343502 11.390408 7.257016 -3.1142488 1.4209046 3.7221558 -2.2797534 -4.7352505 -10.806046 -4.230546 -3.8267083 2.8164606 3.4019592 -5.73083 -4.3417916 -0.08399871 6.9217696 2.0545652 4.1837254 -0.6096621 10.040772 -0.33980072 -3.1147058 -10.263602 0.45499557 -3.2316995 1.9979702 4.6512504	Carnosic acid is an abietane diterpenoid that is abieta-8,11,13-triene substituted by hydroxy groups at positions 11 and 12 and a carboxy group at position 20. It is isolated from rosemary (Rosmarinus officinalis) and common sage (Salvia officinalis) and exhibits anti-angiogenic, antineoplastic, antioxidant and anti-HIV activity. It has a role as an antineoplastic agent, an antioxidant, a HIV protease inhibitor, an angiogenesis modulating agent, an apoptosis inducer, a plant metabolite, an anti-inflammatory agent and a food preservative. It is an abietane diterpenoid, a carbotricyclic compound, a member of catechols and a monocarboxylic acid. It is a conjugate acid of a carnosate.
444013	-1.0035735 3.3767936 3.5556989 -7.8905315 0.8956274 -7.154689 -1.3286157 6.52006 -6.7078815 8.68779 5.5608773 -6.1800623 1.0989203 -7.774413 -0.90514 -9.19127 3.009387 -2.225298 -10.718821 6.6981525 -9.952169 -9.656345 -6.9150686 -18.051825 -2.189954 13.057485 5.4049063 9.840831 -2.3716815 -14.657133 -3.6053467 -5.8966513 -3.9870853 11.719941 4.3227906 5.9385552 -3.907998 23.26107 -0.58029985 11.512939 -8.702001 -6.928232 -4.054698 -5.7032576 -5.9212713 5.0743766 0.70355797 -4.9626465 -4.790813 6.251102 9.686639 -2.767776 6.173037 8.3393755 8.553487 -1.5684538 8.988199 -2.3479202 -3.0720286 -4.5962462 -2.1779706 -2.878148 4.681275 8.121484 0.52759755 0.28226468 4.99816 -3.022112 2.30211 0.8158263 1.6168936 1.1106174 -11.598724 4.8558397 -8.392362 -1.7511368 -1.9208231 1.189096 6.8561964 4.7771025 -7.549426 -9.060796 -7.67868 1.767973 6.9371214 -3.4303699 0.41002175 13.453722 8.318376 -0.00558177 -3.2225246 8.936104 -0.9320851 4.472786 -5.5170484 2.2868958 1.9970822 -4.987396 6.9672785 4.094122 4.9608755 -2.808408 -5.75244 -3.183206 -9.871505 1.3079847 1.5232525 -6.2015233 -0.61502403 14.010165 -11.165151 1.226949 -14.833058 -1.671071 6.1419907 -0.72963977 0.6106109 7.164697 -3.6216655 9.641151 12.132248 -1.1269307 -6.8483605 -3.3861253 3.3430834 -17.336527 13.515434 8.143234 -0.80645585 11.698807 16.103619 -8.501869 -10.942126 12.37831 10.950181 4.4235864 0.44411004 -1.4075391 21.903429 1.5592057 -9.237771 0.3477019 -1.6882355 4.753413 8.297625 -15.340423 0.6239359 9.935546 -4.464431 3.9762216 5.17339 -1.805992 -6.124142 1.425565 -6.1513915 0.62612116 13.865211 4.7369933 14.0189295 -3.647976 -17.211676 -0.48145235 -9.750038 -7.8648953 8.103446 -8.343972 11.77104 12.71514 -10.127057 9.442282 5.12024 3.1652136 6.388223 4.290172 2.1531594 -6.3359885 16.467274 11.804508 -16.096312 -10.951987 8.504149 -0.72130084 -10.702921 3.2810166 5.8597994 2.290825 -7.146418 11.066599 0.22995311 5.570866 9.898317 10.160896 -1.464376 4.208638 -4.4570765 -0.29176974 5.0564156 6.1859436 1.6917087 -0.7357161 -9.356406 -4.903058 3.21322 9.022839 0.294634 -7.852595 5.2047853 8.317416 -3.3909492 8.270827 -4.7535896 3.504324 7.0170097 -6.013269 8.472977 -0.46910313 -11.8440485 0.021763623 5.172258 2.8416424 0.18525423 4.48256 -7.1499777 8.210943 -13.91487 -3.8393278 4.3057804 5.5524817 -1.9822623 -3.5976322 2.9380422 5.0654826 -12.806564 -8.3730345 5.4456973 8.140046 5.689746 -2.3928304 -2.7104497 4.6988163 8.475341 4.925044 -1.8602172 -2.1585617 3.1722484 -6.963315 4.7845125 1.4786499 -5.8358526 3.065271 13.019394 -0.7914698 5.0542192 3.1292589 -6.2198515 -4.359715 9.066998 -7.355991 1.9365194 -7.3014035 8.065738 -9.937675 3.9209144 -1.41243 7.0899324 5.8203344 3.8081267 0.054951392 8.664141 -3.7875094 -4.9901986 2.82007 15.8119135 7.572003 15.057136 0.4759086 -6.350633 -5.9625793 -1.968543 -4.192601 -9.179153 -3.1126127 -4.311662 -5.7230225 8.186919 1.2469496 10.155999 -1.2510803 3.7378 -4.2290955 13.681021 -0.1996881 8.596564 -1.7940273 4.150623 -13.33971 3.707534 6.610922 14.552372 6.867178	Gadoversetamide is a gadolinium coordination entity that consists of Gd(3+) coordinated to 3,6,9-triazaundecadiamide in which each of the amide nitrogens is substituted by a 2-methoxyethyl group and in which the nitrogens at positions 3, 6, and 9 are each substituted by carboxylatomethyl group. The gadolinium is coordinated to the three tertiary amino groups as well as to the carboxylate groups. A white odourless powder that is freely soluble in water, gadoversetamide has paramagnetic properties and is used as a contrast agent in magnetic resonance imaging. It distributes mainly in extracellular fluid, but does not cross the blood-brain barrier. It is used particularly in imaging the brain, spine and liver. It has a role as a MRI contrast agent.
27854	0.07096463 0.010405127 -0.007773092 0.048268702 -0.050931443 -0.19909309 -0.0091252 0.04494374 0.12657575 0.17708972 0.22408667 -0.22510222 -0.022378752 0.056808203 0.15929173 -0.13054858 0.03796568 -0.12175829 -0.17232412 0.12993132 -0.19967224 -0.12527816 -0.096713066 0.0092943115 -0.004430222 0.067150764 -0.012738975 0.0928898 -0.1715565 -0.07835888 -0.07084342 -0.03147489 0.0037675132 0.10522566 0.038884286 0.05478128 -0.13084893 0.091585554 -0.10510699 0.11516252 -0.11743079 -0.09008709 0.036725488 0.053587668 0.056375068 0.13420026 0.2618881 -0.1977459 -0.21976195 0.06378353 0.17899297 -0.0049974895 0.23893039 0.14189227 0.10001532 0.16215932 -0.09560757 0.1076092 -0.16646142 0.0066083726 0.27572596 -0.18647571 -0.09596558 0.03532402 -0.13150628 -0.069173045 0.110201776 0.23804829 -0.07853634 -0.011019989 0.10184776 -0.14332525 -0.18481159 -0.061468516 -0.07756396 -0.1422166 -0.09133429 0.03906538 0.23128252 0.23677485 0.05123916 -0.04750079 -0.16436552 0.09871818 -0.061701555 -0.12282567 -0.037196077 0.11929767 0.16259676 0.10553071 0.0023556529 -0.045897223 -0.10850749 0.082567886 -0.122601025 0.14494492 0.19602847 -0.043349758 -0.08315696 0.08773581 0.009369662 -0.05845711 -0.28608164 0.07659656 0.070274204 -0.04661631 -0.03462458 -0.0030006673 0.03204605 -0.005775885 -0.29746154 0.11775395 0.10867629 0.008952165 0.16878635 0.0020676083 -0.044456195 -0.109097205 0.029301284 0.23511244 0.22376478 -0.035909116 -0.15635528 -0.17095795 0.13972972 -0.112189084 0.2048955 -0.021401247 -0.06964625 0.1484663 0.07450782 -0.00017238688 -0.039252866 0.087813675 0.1715835 -0.034359943 0.21198219 -0.060909104 0.16395178 0.19350661 -0.18417579 -0.031240093 -0.014282976 0.014639089 0.23326068 0.009608059 -0.08243205 0.14836088 0.04423551 -0.04259823 0.08328746 -0.08831457 -0.060657386 -0.09048612 0.10897663 0.07631392 0.18854356 -0.014096241 -0.026180744 0.075451165 -0.06510542 -0.01509274 -0.2132711 0.14845899 0.087040626 -0.13566111 0.19436075 0.092044525 -0.15998705 -0.15007961 0.086006686 0.062593095 0.07523194 0.037272852 -0.03020254 0.022236386 0.17324816 0.24150719 -0.03390045 -0.048229504 -0.06586863 0.16681206 -0.08347099 -0.124530785 -0.049790006 0.05518368 -0.018410444 0.118151575 0.1603413 -0.014830483 0.10741711 0.1843691 0.05168696 0.16321744 -0.10467098 0.028985785 0.13729079 -0.05266343 -0.0023882678 -0.010051917 -0.09320812 -0.26276103 0.21651755 0.25148776 -0.0012973896 0.043342456 0.054367222 0.09926124 0.0891178 0.20727853 -0.123481 0.023716016 -0.098836705 0.047507714 0.014298655 -0.0066620377 -0.06502068 0.043903954 -0.040833876 -0.048626095 -0.009659806 -0.19152397 -0.1066895 0.03307045 0.031412944 -0.21235953 0.046346318 -0.048344396 0.20362158 0.056719296 0.09666638 0.21896635 0.036911994 0.15032294 -0.0054601566 -0.011136659 0.018145977 0.023670582 -0.0015301318 -0.024619335 0.033468794 -0.15532793 -0.10607827 0.052201428 -0.038014006 0.0294412 0.23533274 0.02826025 -0.1180383 -0.055336557 -0.013303609 0.08667191 0.10363481 0.07167193 -0.13289163 0.030240703 0.027553966 -0.12421401 0.12333895 0.058113366 0.058759645 -0.01711646 0.06824008 0.059447452 -0.029471137 -0.118094444 0.0862919 0.08957861 0.18123536 0.10402468 0.19693595 -0.077241026 0.008044132 0.30470803 0.2822363 -0.052723214 0.16284335 0.021439848 0.048838656 -0.022662893 -0.054732826 -0.17497416 -0.18478215 0.040994674 0.27488858 -0.2604433 -0.024082376 0.04449677 0.15378024 0.075596645 0.28827533 -0.13298464 0.13797717 -0.11480869 -0.014346281 -0.091905005 -0.13297895 -0.0021136384 0.34045258 -0.055979617	Manganese(2+) is a divalent metal cation in which the metal is manganese. It has a role as a cofactor. It is a divalent metal cation, a manganese cation and a monoatomic dication.
69411	0.65665764 2.6032114 -0.024612173 -3.2295089 -1.3787816 -2.064869 -1.7023802 0.38755822 0.85171616 1.791708 2.0452547 -0.5850487 -0.34818906 -0.08714616 -0.45455316 -1.7683239 0.95100003 0.65298045 -4.918641 0.058458477 -0.07320285 -2.4548292 -1.372752 -3.7122009 -2.7046552 -1.5085443 0.5730287 6.0071983 -1.7943628 -2.2855723 0.5789582 -1.7344545 -1.1087159 1.989555 3.7257323 0.9376281 -0.47327146 6.0245647 -0.22800766 -0.30248708 -0.88842607 2.391661 -0.11783299 -3.325246 -2.5650094 -1.3169144 0.053778514 1.0882353 0.37612537 4.1897206 4.2934947 -1.5642835 1.3638523 0.92365396 1.9696035 -1.8916072 -0.01582089 -1.1729169 -0.51978195 -1.6800183 -0.80904627 -1.7055264 0.8554298 3.8518116 -0.8128896 2.165925 2.4309852 -3.334679 2.4021366 1.9534993 1.1142324 2.0043027 -3.2604709 2.0433166 -2.0842574 0.6525407 -5.025763 3.5326855 0.6278922 1.3101952 -4.2981424 -1.6567903 -0.9698151 0.73512733 1.1710448 -1.601574 0.5295397 2.1920888 7.7824135 -1.3408885 -1.3947865 0.8944126 0.5770898 1.629312 -1.519669 -1.372126 3.3825579 -2.0763042 2.431886 0.73806244 2.903688 0.023627587 -1.6021291 -2.2288854 -3.7200994 0.540682 0.12562965 -3.4584532 0.14363042 5.7291765 -2.9121628 -0.0077940747 -4.8516583 0.76563495 3.1196918 -0.48682532 -0.05023253 2.2577236 0.41811705 4.2412033 1.9746382 0.25411865 -1.3822796 -0.94795173 0.4959181 -8.213159 6.3170667 4.328726 0.27586734 4.835785 4.672387 -2.1820755 -4.1603003 5.3288846 4.193919 2.821736 -0.012509775 2.3576186 7.820317 3.4308696 -3.062358 0.25655842 -2.5107036 1.6785669 4.9937625 -8.797678 -1.4558015 5.2429137 -3.8361962 0.7948897 1.0355132 1.9139855 -2.1704118 0.78730285 -0.78317726 2.3082185 3.7937503 4.4744277 6.762408 -2.220709 -6.780471 -0.21365242 -2.7750945 -3.4945252 2.6225712 -1.5310267 4.8860154 4.270289 -5.970808 3.661473 5.16544 5.6448507 1.2962567 0.8136616 -1.2345064 -2.3063662 6.6849337 5.39113 -4.006486 -4.880335 0.1001614 0.15912408 -4.2930417 -0.17049849 0.3390599 1.615999 -1.6669048 2.503202 -0.15602586 1.2627746 2.3926613 4.927427 1.2382696 0.6467819 0.82021934 -1.4234598 2.4068382 2.321555 0.9444337 1.8785762 -4.962374 -0.57201326 0.4365062 4.4407735 0.30773115 -1.3288586 0.041585058 1.5106235 -0.44140673 2.8377566 -2.510315 -3.098951 0.08588317 -4.671765 0.17981045 3.083686 -2.0547605 0.11189731 3.1811516 2.967806 0.25084195 3.4220371 -3.8597736 2.106862 -5.5890937 0.3626631 -0.8939018 2.070297 -0.71020603 1.3773892 1.261266 2.534505 -1.8417068 -2.703759 0.3264262 2.3816712 4.1096354 -0.092076845 -3.672663 -1.1565851 2.8345962 2.5156674 0.9641269 -1.7394428 1.3158207 -0.9926374 1.872871 0.76204735 -1.1466469 0.74126244 1.5732795 0.6930888 1.7264996 -0.4913146 -0.8219781 -0.6432426 0.58828413 -3.5587723 0.36364755 -0.8473859 0.8986029 -2.3653634 -0.24412459 -3.2041118 2.8585541 0.42876863 -1.7906425 0.81071746 -0.018776312 -2.564054 -1.7377338 -1.4481682 3.2076619 2.2505705 3.4683614 3.1250196 -2.2881906 -4.2482204 0.9613361 1.2290347 -2.4058654 -0.47874415 -1.7262862 -1.6389217 3.2509866 -0.5303394 1.9733021 -1.8675833 2.8657944 1.7768414 2.9848185 1.3927063 4.284376 -1.5384016 3.6785238 -5.211335 -0.6911417 -0.01207988 1.5481153 2.7607095	Diethylene glycol diacetate is an acetate ester that is the diacetate obtained by the formal condensation of the two hydroxy groups of diethylene glycol with two molecules of acetic acid respectively. It has a role as a metabolite. It derives from a diethylene glycol.
7839	-0.21252489 -1.67889 -0.15235335 -0.471924 -0.2052462 0.15599671 0.7088135 1.8319616 -0.95128894 1.4674482 -0.5575883 -1.0438018 -0.11767918 -0.050813377 -0.4087813 -0.37307155 1.2835016 0.42201024 -1.0456079 -0.7819023 -1.8611752 0.46817243 -0.36633977 -1.7631139 -0.43514422 0.5823932 -0.59238464 1.9890814 0.0076975003 0.0650144 -0.51659226 -0.049725562 0.4575011 0.6626585 0.98083144 0.11249968 -0.19502264 0.8140998 -0.25321302 0.30111545 -0.24320512 -2.6445243 -0.44158897 -0.72367716 -1.2115513 0.22138801 0.9048083 -0.06850907 0.032081947 0.10880107 0.4186116 0.015845723 0.9892843 2.5094357 -0.51073736 -0.056198623 -0.08041462 -0.14538175 -0.16408871 -0.9687567 0.25803846 -0.23806608 0.6679226 -0.005195394 0.81145334 -0.023466635 0.37260413 -1.6015646 0.8567928 1.2444943 0.040431265 0.008437481 -0.8075974 0.51878005 -0.5244626 -0.35455143 1.3804375 0.19641937 2.416495 -0.5717273 -0.36626285 -0.56597245 -0.80572605 0.9236329 0.17322433 -0.89455783 0.9038158 0.83523923 1.5421588 0.040487397 0.64182615 -0.07021219 0.21314327 -1.1562103 -0.5194745 0.75229573 -0.2707168 -0.8616363 1.0756129 0.9894506 0.70336413 0.716956 -0.9938014 -1.0173504 -0.96021146 0.84309065 0.18054634 0.9164289 0.56083405 1.9490895 -1.1320826 0.25621158 -0.9718814 -0.18426692 -0.048394125 -0.22936684 -0.17454746 0.34144187 1.5874726 1.6601579 0.8119546 -0.48465428 -1.0312268 0.002219975 0.43051332 -1.2140851 0.7907158 0.61707014 0.0051794797 1.5236319 1.4893796 -2.2568018 -2.1179593 0.89623815 1.1911751 0.504867 0.8734864 -0.4431016 1.7050016 0.07904054 -1.4081054 -0.0857944 0.51854146 1.4644456 1.00332 -1.2779887 -0.9842798 2.1951656 -1.9858515 -0.1244176 -0.6657372 -1.0621653 -1.3952533 0.21243463 0.22642271 -0.6211717 0.43978605 0.604192 0.51589596 0.8780197 -0.24318635 -0.5335077 -1.2295148 -0.83689135 -0.5477165 -0.43094438 0.2933525 0.6394346 0.18364616 0.64831567 0.58307505 0.8766722 1.1070707 -1.8258052 1.1123034 -1.4714283 0.8426802 0.050516374 -1.6173298 -0.47849566 1.5943435 0.20392522 0.85100436 -0.118279874 1.6824211 0.44867945 -0.9565722 0.65145385 0.23206282 0.536607 1.5354786 0.38288262 -0.21471688 -0.45978332 -1.1300695 0.60372645 0.39962977 -0.035455342 0.49650085 0.64983195 -0.33876014 -0.7550518 1.7376602 0.20225254 -0.079943 -0.9196493 -0.56253636 -0.33038723 -0.87660575 0.43661657 -2.0728974 1.8002405 0.70609486 -0.10286635 2.330182 -0.67016673 -0.893518 -0.54400265 0.5064098 0.19420432 1.1673936 -0.04575564 -0.7310297 0.842753 -1.483042 0.43858057 0.08136526 -1.0685112 0.7486137 -0.5260281 0.5476982 -0.47357073 0.27140254 0.5475708 0.37533832 0.1708433 0.7775294 0.49273834 0.109767586 0.41947764 1.4479917 -1.4920492 -0.807528 1.0282705 0.310601 0.33423832 1.2259736 0.40287954 -1.3173581 1.394105 1.1759697 0.58031493 2.105701 0.2699355 -0.9195662 0.14697556 1.3074517 -2.857177 0.80346847 -1.210901 -0.07269666 -0.12318684 0.2224288 -0.7168217 -0.765035 -0.13950518 0.17315611 -0.040294103 1.393612 -0.6310296 0.06827085 -1.0042845 1.0503619 2.5099454 2.3783453 -0.25660527 -0.7151771 0.23010848 -1.4893899 -1.5896595 -2.2010205 -0.7754586 -3.1107557 -1.4303536 0.42427537 -0.9403634 -0.5767679 -1.3948565 0.94866747 0.25442353 1.4116709 0.059200257 1.9159052 -1.103067 0.74770236 -1.4276454 1.0678444 1.853157 1.6419333 0.47241715	1,2-dibromoethane is a bromoalkane that is ethane carrying bromo substituents at positions 1 and 2. It is produced by marine algae. It has a role as a fumigant, a carcinogenic agent, a marine metabolite, an algal metabolite, a mouse metabolite and a mutagen. It is a bromohydrocarbon and a bromoalkane.
134716589	-1.2838551 2.4474192 -0.68842006 -2.310965 0.019123167 -4.710601 -2.6298125 1.8458537 -3.9882212 2.08268 5.006135 -4.2889013 1.5558025 3.369373 1.745223 -1.2272855 0.42552328 0.9804157 -5.433586 1.9454396 -4.093259 -2.1528106 -1.3375325 -3.6764438 0.16480361 0.39012107 0.44316906 3.8858323 -1.4866409 -1.8169599 -0.7868964 -2.5009093 0.8871794 1.3271335 1.3808931 2.6898868 1.4963309 0.35520384 0.70056987 0.8715752 -1.2317051 -1.7729301 0.95474017 -2.088497 -1.8794065 -0.383962 4.203263 -1.3389859 -1.6748626 3.1264381 4.384524 1.0219572 1.5251065 1.5003687 -0.8127431 -0.12897381 -2.1234965 -2.674985 -1.9693354 0.26721728 -1.6841549 -0.4336242 0.09873217 1.3065696 -1.5080254 2.0448506 0.42912257 -0.2567011 0.3039503 0.10379122 0.60386115 1.9867575 -0.19181684 0.8490757 -1.5911996 -0.54854214 -2.5608656 3.1651647 2.1301732 4.39861 -0.48962605 -2.1828425 0.9198918 0.6763727 -0.13916391 -1.532024 1.69374 -0.6881322 3.359353 -0.5291044 0.16254893 -2.650263 -0.4156235 -0.19035521 -0.5356666 0.634195 -0.1436774 0.102189094 -4.3959417 -0.49263346 0.34773472 -0.9616902 -3.313459 -2.53067 2.2308302 0.2109184 -0.17399809 -1.5106688 1.1228721 -0.11981821 -2.886646 -3.0402968 -2.76836 -0.4606944 2.9537687 -1.682729 2.2034695 0.61484665 1.495571 2.8248503 1.047967 0.31296113 -3.202647 -0.8664057 3.3543563 -4.0764303 2.161057 5.019107 0.017680585 -0.91482365 3.7647812 0.6574461 -3.475196 0.04656352 2.3360531 0.6745377 -0.57970977 -2.8334792 2.9083083 0.73419654 -0.45751014 -0.09935317 1.3576849 4.0069184 5.813131 -4.187565 0.11219705 1.6166809 -3.2180953 0.5036263 4.4188676 -1.8077129 -6.486366 0.3497476 -0.6631564 0.6802952 2.3523707 0.940958 0.2896574 -2.8313727 -1.4574263 1.2446672 -0.5042076 -2.383104 3.4709315 -2.2912104 5.3791275 1.5877111 -1.7915188 -1.2634243 -0.8944315 1.7960967 2.524652 -1.1910126 0.9147113 -1.7186685 4.222942 -0.54975605 -3.73131 -2.4233582 4.253706 -0.1628357 -3.7694824 -0.61068094 2.6407318 0.2221114 -3.3516755 0.6291714 0.20797066 1.4373788 4.464069 1.7402154 0.10256727 -1.8930868 -3.3477416 0.59705424 1.4669027 0.5484512 0.79388463 -0.37064862 -0.51426756 -4.2459435 1.1339757 0.9630076 1.1746193 0.2768435 0.22778699 -0.4644501 3.7613983 1.8291148 -0.40912142 3.0365434 1.1512482 -0.14327294 1.5590296 0.1158977 -1.7658349 1.3851182 0.46508038 -1.9066314 0.6712552 -3.0276945 -2.7485726 -0.7290515 -4.0839453 0.9961676 1.8340623 -1.524109 -1.9702693 0.68313277 0.43953788 4.7592754 0.4594453 -0.9521579 0.23298593 -0.60350204 -1.1462636 0.0822072 0.6948474 -0.23053914 -0.07688477 -2.0911 -0.6725231 -0.45009825 0.26836157 -1.645477 -0.6435565 0.35259682 -3.6264954 2.6642544 1.0267167 3.2131755 1.7709224 1.5021981 -1.5124837 -0.7528 2.2100396 -3.4086583 0.6395242 -1.8791529 -0.04912944 -1.6200192 -2.2829325 0.58204824 -2.9298105 0.005486533 1.3054116 0.45358303 2.6283283 2.3189054 -0.3311329 -0.7092212 -1.0254111 3.4852524 5.4712434 -2.0006416 2.534343 3.4254956 0.025655426 -0.7665899 -3.8905432 -3.2316988 -3.7959862 4.044689 4.1519156 -1.4040958 0.9050383 0.64932185 3.68405 1.1968017 2.1953022 0.7859729 2.9985337 -1.8656584 0.036440153 -1.7696066 0.78339785 -0.62234646 1.1520284 1.2333388	L-tyrosinal(1+) is a primary ammonium ion resulting from the protonation of the amino group of L-tyrosinal. It is a conjugate acid of a L-tyrosinal.
71773169	5.2870383 21.915388 10.588857 -2.6943371 -3.789897 -41.662178 -0.681623 -3.7461693 25.705193 14.578452 6.021431 -16.56005 -21.377382 26.774586 11.37747 -5.1891675 25.367712 -17.009005 -54.013226 27.918234 -13.286068 -34.7121 -30.412899 -8.331669 -27.342249 6.2246914 3.046444 23.435179 3.4285855 -13.440069 6.661467 -1.2781107 4.03288 22.753334 45.653217 -4.761352 -11.060786 24.728071 1.7845919 -1.1869054 -29.67161 8.99567 9.139705 0.16773675 -6.8522534 -0.5822226 -1.9247392 13.043324 -6.4147754 43.50929 20.15899 -11.42364 19.875927 2.3621542 29.606815 11.09293 -9.62656 26.75329 -8.98296 -3.831344 14.718546 -21.74771 -3.931073 24.596647 -13.541364 -4.13685 7.7031617 10.907377 0.78063273 -19.867352 -3.9111254 10.136897 -21.403328 6.904443 6.8412232 -15.954322 -31.244013 36.172565 -0.2726796 9.970153 -19.150038 -17.023447 -11.10122 13.88003 12.020827 -8.454978 21.169195 0.70839036 24.880672 -10.960407 3.9022846 -2.552736 -7.8450546 7.355584 -5.109684 -6.053201 15.1269655 9.35386 -5.841307 -8.498126 20.835356 -10.291089 -33.592068 1.4084797 22.973307 15.526983 -5.0044003 -4.9410863 0.18265718 15.87247 -18.534859 18.531132 15.6390085 -5.329463 37.25955 -24.027449 -10.736288 4.4811106 27.177837 22.062536 20.6121 10.720788 -29.292131 -10.063396 19.486984 -47.912605 36.846825 16.31279 -25.617224 21.95454 -2.360378 7.288338 -31.837603 32.066185 51.91702 13.6673565 16.042542 -3.9492483 36.436 32.39528 -22.49675 0.5058778 12.626849 11.8923435 44.427803 -16.719414 -23.715538 36.73704 -27.267447 5.5829225 13.031568 9.537896 -23.796682 9.360346 4.6778097 13.361061 38.9156 25.05352 43.93419 -11.891228 -38.581406 4.377317 -20.815798 -3.9055977 -0.054749444 -4.3524904 66.39023 14.857757 -22.924536 -3.9071498 14.308937 26.542864 15.944851 -7.6087046 -9.051643 1.4813485 21.735899 27.15415 -6.8270845 1.7778265 -26.300823 8.603494 -25.978691 0.8110959 8.188938 -9.156191 3.7853131 -17.208073 8.493152 -1.6312983 20.710356 15.597484 8.10039 7.3570395 2.868188 17.734243 11.318141 -0.53784835 6.0440745 8.292624 6.186907 1.3674313 16.120342 33.837837 16.253786 0.57827485 -0.7000848 0.7326935 2.0716736 23.51884 5.6563296 -6.7386684 -22.838085 -16.217957 -7.252019 16.676947 -3.7449596 -4.1409163 12.637827 -8.719865 0.6082947 -8.35435 -2.7611134 17.576422 -7.444023 -29.059818 -23.390766 5.509236 12.2524395 15.354772 -0.110032335 3.8326337 11.790588 1.8935226 -3.7072453 6.132862 26.497667 -1.1104813 -30.248348 -21.856075 -11.984979 -7.0825152 -8.594652 -2.0334017 10.411663 2.7141407 0.5499733 -8.72188 -8.215561 -7.8079705 8.4798 8.756899 -15.926505 11.686273 17.294657 26.811703 3.4951613 -35.250614 -11.608552 5.9664593 -24.522388 -10.822907 1.8155088 -1.9958696 -1.3102175 -14.743842 16.979052 7.810521 23.527407 -5.3742514 1.1209743 1.9931673 -2.6727264 11.455001 36.23959 28.74273 -4.9061337 -11.633032 9.902209 5.462257 -8.210995 -12.310586 -1.059231 -0.7803404 17.960438 -22.920238 -22.920433 -10.64379 32.509857 10.137921 11.292521 -12.297198 46.673138 3.5923526 6.240036 -37.65829 -2.627643 -13.276579 18.032494 15.129093	Rebaudioside D is a rebaudioside that is rebaudioside A in which the hydroxy group at position 2 of the beta-D-glucosyl ester moiety has been converted to the corresponding beta-D-glucoside. Found in minute quantities in the leaves of Stevia rebaudiana. It has a role as a sweetening agent. It is a tetracyclic diterpenoid, a rebaudioside and a sophoroside. It derives from a rebaudioside A, a rebaudioside E and a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp.
14345209	0.16675611 9.040303 -8.381088 -1.830701 3.5723608 -8.776057 -11.323215 3.973548 -9.095071 11.194688 9.11158 -9.428788 0.5350315 10.87119 10.926677 -4.739957 2.54767 -0.43541422 -13.507387 4.2006226 -6.633668 -6.018292 -0.8941756 -3.3901477 3.2348835 0.33651298 -4.1702547 7.6191106 1.3071363 -12.554894 0.026509605 -1.0433762 0.7418914 5.7746797 2.491435 4.757401 -0.39115787 6.9965796 1.2392194 -3.2332895 -2.371694 3.7422 4.255146 -8.50327 -0.6020384 -1.1830268 9.995833 -7.2659163 -3.5986166 4.7100635 10.969224 -3.194339 9.612568 3.4070706 0.06647043 -0.46492803 -3.2546537 -8.412368 -6.713922 -0.7687365 5.841674 -2.3250103 -0.8542217 -0.20434028 -3.8242035 3.6951332 1.8252935 0.11536685 -4.321939 2.0815985 -0.5370034 -0.46440858 -5.617509 2.3160424 -1.6390278 -3.2907279 -2.9553149 3.7704139 10.513865 5.793402 4.579451 -4.6369724 -0.884758 0.9783156 1.7473103 -2.9727254 4.0506525 -2.0944688 6.0012484 -1.054665 0.10218935 -5.7773542 -0.08035365 -1.6008468 2.1151643 1.9915197 0.21615532 -1.4913523 -6.6879635 -2.8208425 -6.827 -6.7323623 -4.1774044 -1.5559499 5.185387 2.0818307 0.83606386 -7.420984 1.9117653 2.106378 -9.758336 -3.7124324 -8.178327 -2.9995313 7.4415894 0.025185198 5.810277 3.3023021 -2.1767707 6.9838037 4.9494624 -4.771984 -3.4012432 -0.8639382 10.688772 -9.087481 7.0405436 8.452923 -0.6866939 5.5440135 8.766151 0.6384082 -10.130026 2.1581118 3.2510245 5.1073422 -1.8241895 -6.265202 -0.4131027 4.052076 -3.2897565 -1.0340925 0.75719076 1.9397792 10.211731 -3.8227289 0.5237633 0.15737225 -8.168076 1.311621 10.444567 -11.908609 -13.8285885 3.1120393 -4.8185196 -4.437062 2.6385264 -1.3391156 1.5596669 -7.1508574 1.8152432 -1.6667892 -6.3554 -1.6462641 10.1909275 -2.9721355 10.410778 8.018584 -6.42122 -2.6418047 3.0689807 1.0794504 7.324265 2.4736898 7.591861 -5.289012 7.3867035 0.056335993 -8.331678 1.7159128 9.426685 2.6526546 -7.435528 -6.7454615 4.6852965 0.5456969 -14.427427 7.689653 -2.222107 0.6215858 9.726812 -2.4009612 -1.2951423 -0.21693935 -6.402809 -4.660761 6.6318483 2.367352 -0.0052638873 2.2034986 0.71326643 -15.560673 -0.24784273 1.0024899 2.249121 2.8921328 2.8159475 -4.1359477 6.867506 3.424103 -5.8621726 14.63341 5.8990674 1.3815886 7.775977 1.800542 -2.1694453 6.9427586 -2.0663848 -6.807563 3.0082693 -14.017732 -9.108874 -5.0451007 -5.752017 0.18043011 9.842001 -4.929039 5.8321276 -4.2468038 5.700409 14.480672 2.6788461 -4.9758673 -1.6051657 3.9670975 -4.7185826 -0.8641408 2.5442133 -5.839841 -0.036359787 -3.9166667 -3.4609165 2.5353696 -8.956436 -4.038348 6.919921 1.2303966 -7.493926 2.9884999 1.8861794 8.135326 7.077566 2.814746 -3.0068104 1.0728061 5.1174827 -1.4104433 0.18707432 -10.74633 0.2820734 -1.2972069 -7.6212616 4.955446 -7.977361 -0.72322935 -1.9886138 -0.2291465 1.1116394 9.383691 0.965298 -1.1526295 0.59232605 7.6953955 12.050391 -10.035373 4.5055947 9.518892 3.8923862 -1.781139 -8.976932 -8.22214 -1.202825 12.201409 4.3334703 -3.209897 5.820299 -0.9080018 3.6498847 1.1241686 0.11381287 3.6530387 7.099635 -3.4416735 2.8095312 -5.2844963 5.802837 3.2102675 0.21172911 4.7765565	Methyl violet 2B(1+) is an iminium ion obtained by protonation of the imino group of Methyl violet 2B free base. It is a conjugate acid of a Methyl violet 2B free base.
12797557	-4.4440804 8.817964 -1.2578113 -5.5346217 0.3982851 -11.734176 -12.964722 -0.33299446 -7.132049 0.09708342 9.0798645 -8.939628 1.4961835 9.44912 1.3787718 -1.1554177 0.6490209 -0.32003844 -15.70953 8.410407 -9.367042 0.06731725 1.5237077 -11.045829 -4.1205845 -2.2366076 -1.6885078 11.727943 -1.8314437 -6.3189344 0.39661747 -2.517982 2.142064 6.2098336 1.2463876 4.1480675 5.120273 3.4656327 -1.1695759 -0.99895555 -5.2670035 3.7178037 0.120862305 -7.730921 -5.945017 -8.910323 9.27093 -5.0823507 -0.061203197 3.8748581 13.491042 4.3225594 2.508795 1.2718217 -3.4092417 -1.2360995 -1.13777 -5.783197 -6.7108264 -2.2292578 -5.09765 -2.2771525 -0.12481767 6.149892 -0.22836441 4.8679895 1.9080963 -2.0509098 0.72229046 5.603393 -1.3487828 10.234833 -5.4743204 2.5715275 -8.875027 -0.9554455 -7.1629944 9.223103 7.3464174 11.951144 3.181586 -2.8751497 0.28099075 2.0131698 -2.1463342 -7.6187477 3.5997267 -0.7284373 16.067762 -0.19541681 -5.5322547 -16.073854 -1.0499521 2.859414 1.4909405 2.7705283 2.3852863 -1.0391815 -10.2123 3.0130513 2.8545635 -3.2061622 -5.4166703 -4.1089087 1.0145243 3.4987614 -0.3996256 -3.9981086 -1.6315356 5.3462214 -2.100932 -10.050018 -6.9158072 -3.026024 6.5807543 -4.568202 2.923278 5.1241627 1.0657142 4.179543 2.767143 -4.1738515 -7.5991297 -2.0614057 9.918399 -10.635159 11.335415 11.481282 0.028632797 -1.083234 9.124614 -1.1179619 -12.919056 4.2098637 8.754216 4.666689 -6.4196153 -7.3502064 0.93743455 1.3816063 -4.2890625 1.5656896 1.903271 5.044137 16.76288 -14.223099 -2.1123486 2.763497 -7.973867 1.9526634 9.73136 -9.113214 -14.0418625 6.3362117 0.53501326 0.4663339 3.856408 2.7465317 0.759359 -9.333718 -0.13553008 -1.9125205 -2.2207427 -4.631593 3.7183826 -5.1388116 17.844473 5.7409687 -3.414811 -5.1633077 -3.5134118 -0.40492475 10.063368 -1.3857789 5.593463 -9.913892 9.677135 -2.3188124 -12.167422 -4.8239164 10.482934 2.0912056 -6.2935967 -2.066154 7.550281 3.2273731 -12.728178 4.7381425 1.5357788 3.249331 12.727537 -0.78713804 -1.3650608 -8.011042 -5.1984344 -7.2277527 6.3320923 1.3045015 -0.0042626522 0.5127821 1.8490824 -7.923953 3.349421 3.6383574 2.7698863 -0.4295137 -1.2367558 -2.4137175 9.785102 3.1510682 -2.9338784 7.2234726 1.0030398 4.5608225 6.6900287 6.941834 -6.7889247 9.179393 0.8684792 -3.0516515 5.4151955 -12.890994 -10.186747 -6.5576706 -13.312206 2.2407866 6.723074 -1.9068005 0.011953987 2.389497 5.478787 19.144196 1.1396687 -5.327197 -0.9479626 0.911788 -3.7315269 2.3411949 -1.4303807 -1.0539316 0.8239101 -4.574029 -1.14729 0.5289695 -0.59959745 -3.722809 2.7907774 -1.2760189 -10.724402 2.9340844 0.06595144 10.033648 9.862532 -0.27912912 -8.672375 1.5159118 4.560854 -6.917195 3.6498709 -4.4105263 -3.7777693 -1.3644668 -5.769457 2.1134353 -5.6527042 -2.5280178 -2.0317743 3.0280952 1.9030539 1.9491494 5.282779 -6.4208016 -0.028841525 11.719708 21.261189 -5.851335 4.9717407 7.873515 -0.13842094 -1.8344307 -12.604924 -11.6472225 -12.153282 12.561256 6.536828 0.43715078 3.5089657 -4.488695 4.468572 -0.82587844 6.1065683 4.9220605 11.781138 -8.459272 1.8932962 -11.101603 -1.5157901 4.2878146 2.124612 7.0793214	Flucythrinate is an organofluorine insecticide and an organofluorine acaricide. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It derives from a 2-(4-hydroxyphenyl)-3-methylbutyric acid.
53355683	8.290838 6.8472643 1.1493653 -5.5848584 -5.9706683 -12.258205 -8.433294 0.39678803 6.83328 7.7349215 8.589831 -4.559186 -1.7268398 8.319438 1.419668 -1.4253973 12.13316 -2.770916 -17.999706 6.5451136 -3.4894762 -15.227855 -12.2662525 -2.2747154 -12.346371 -1.9098898 0.9271206 17.91316 -0.20666692 -8.834633 4.9002814 -1.9128246 -3.4223993 8.148804 17.084106 -3.8457544 -2.0698617 10.187821 -0.5420475 -3.7790158 -8.298066 8.120981 10.069236 -4.7511597 -4.0018864 -7.0791216 -0.3374789 1.9096148 -0.21392141 10.996011 10.985316 -8.24619 7.434282 0.39108783 9.085271 5.008421 -4.87491 6.3786044 -4.6457267 -0.50591385 6.42328 -9.1584 -2.060244 20.616758 -6.3643594 0.524491 7.037612 3.044312 7.270849 -3.969281 -7.022704 4.6617923 -12.8281765 2.8625019 1.7355278 -2.4546695 -13.649379 15.22869 1.9705863 8.429304 -10.997247 -0.53065985 -0.46612448 11.470654 1.8052349 -10.171393 6.8776474 -3.7965214 17.923033 -6.623638 2.785953 0.9063331 -4.2727337 3.3456004 -6.593189 2.240522 4.930051 2.7311049 -1.2385519 -6.3777885 4.7870007 -8.472988 -11.0060625 -0.9915608 7.6762614 6.6203613 -5.3552322 -13.375928 -6.612703 12.8691 -6.697156 1.5743996 2.5900636 -0.8782857 13.125796 -7.359864 -2.015866 4.597296 11.727541 8.717955 3.6570988 3.4517732 -5.355894 -2.2359252 9.365411 -21.78243 19.08139 8.483839 -3.700384 10.986665 4.947292 4.2816906 -15.5129795 13.951765 17.835863 4.32595 5.0246162 4.541487 14.103753 12.469954 -3.8281584 -0.69222784 -2.2369354 3.1076417 8.192629 -12.027193 -7.5006847 10.728046 -9.715275 -1.5413969 -2.4258811 3.332904 -10.503416 2.8971071 4.6549406 -0.20810254 10.538484 9.76444 15.227085 -6.8847303 -17.655418 1.0748395 -6.5194516 -8.22333 -8.640966 -3.2971878 22.491558 11.527868 -16.677162 -1.0878413 5.390685 12.896817 1.1066924 5.956785 -8.036797 -3.4651308 5.976146 13.705635 -4.7630634 -2.2863107 -4.5516973 4.9699903 -12.510082 1.6795118 3.02355 -0.15505788 -5.3934903 -0.42515415 3.1130614 3.3032184 8.548339 8.878395 1.9990228 -2.261676 7.4533334 -0.6433515 9.000208 1.3792048 2.7385092 7.961894 0.3919009 1.7722557 3.6114335 14.025221 4.718006 2.4234908 7.7293262 2.1814578 3.8199735 9.438075 1.6793795 -7.0879755 -6.384808 -9.891708 -1.2842977 8.636681 0.83922267 -4.75465 2.8898222 2.99838 1.9370316 -4.1033144 -6.0332336 4.3265095 -5.4032693 -7.1860967 -9.369157 4.3986835 2.0452387 8.499803 4.33787 1.6894327 2.4904995 -1.351173 2.204297 6.469842 8.325594 0.72182435 -9.357148 -9.006413 -5.0162845 1.5263197 -5.202386 1.9212543 -1.3077023 -3.8850768 -0.77894276 0.5717134 -7.567863 -9.302653 4.2722397 1.1831933 -4.117877 1.001629 2.2525082 8.772882 1.50548 -8.696092 -0.85892665 4.0127726 -6.357961 -0.54729235 -2.576815 -2.0954223 -1.8966882 -3.785081 -1.6858519 -0.43468395 8.37419 -1.8006811 -0.63269144 -6.107128 0.9550867 5.8202467 13.07839 1.5542617 -1.688389 -4.0436 -2.0674915 -1.3634248 -9.4505625 -4.578166 -0.47471333 5.043029 2.4132214 -7.767808 -8.689971 -7.227621 10.057527 4.382603 8.202038 -2.2784076 19.992224 -0.21658579 -3.003858 -20.595907 0.52061224 -4.515496 2.1210337 9.446778	15-hydroxyajubractin C is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
25244408	6.2922297 11.850294 1.1877595 0.43884692 2.3999522 -13.907367 0.5930642 10.246391 8.505407 3.527399 7.8576217 -5.454769 -3.2009177 9.518625 0.83234525 -4.807104 2.0135922 1.5484587 -15.736696 8.189644 -10.40701 -9.738777 -10.378732 -3.5515163 -9.056642 0.82073617 -1.7339636 7.904961 -4.1226654 -7.2099752 -3.06557 -1.7114259 2.4514163 5.444211 11.33338 3.0257473 3.4665785 6.6290345 -3.293817 -2.03089 -6.9505215 4.2065043 0.07284249 -5.2988434 -7.2235646 2.5731235 5.571499 -0.4938851 -1.4673822 -1.3575559 13.758002 -4.645575 6.508833 4.7673173 8.541828 -5.185104 -2.9651906 -4.6871104 -9.383465 -3.320943 3.7244673 -2.169491 2.5387344 5.9078064 -0.9040092 1.1086764 2.72305 2.1115108 5.908107 -3.6301396 2.2109394 4.8960333 -9.678122 3.6184318 -0.4592361 -1.3373085 -12.234447 6.267872 3.4178202 2.7979243 -2.3783941 -9.236474 0.110082634 -0.31481323 -3.1944633 -1.62145 10.687518 5.241552 7.7237253 -4.29862 -1.7167515 -0.8401931 2.8703208 -0.09755328 -7.823891 2.180792 9.750607 -2.5569248 3.8735397 -1.36996 4.6104226 3.8817546 -9.703114 -2.3371491 0.8525827 -1.8492421 1.9070594 -5.1523023 3.5940995 10.813689 -9.300251 -4.6104317 -1.3664019 0.110937856 13.028933 1.0819091 -0.81011105 -4.482028 8.925995 3.6774201 11.029165 -1.8615757 -17.898006 -1.2229145 7.107432 -13.288883 14.114309 9.473177 1.338427 10.487369 4.620508 2.0642729 -11.983705 8.86883 15.59542 2.3682747 11.698588 0.8464966 10.145701 9.915466 2.480732 -2.3945146 -0.22637287 6.4729767 15.583428 -5.765824 -0.049312748 16.093824 -8.23923 1.1870698 9.054696 3.98104 -16.115824 -4.4500327 0.52290463 4.365888 11.145835 10.182637 8.330861 -4.196686 -6.116854 1.932169 -14.975135 -2.9852808 2.895877 -8.805243 15.45659 4.0286055 -12.290145 -2.5276632 6.300177 6.654387 7.0788984 -5.428367 -1.6831138 -4.4071264 12.731135 5.0669947 8.619459 2.838857 -3.3238392 2.409508 -5.393377 -2.304873 2.293829 -3.6113238 0.7761445 -2.661475 1.7679399 -3.2614152 6.7124796 7.8071856 2.877332 -0.29853737 -6.4722333 3.9201496 4.2441707 -3.6317952 -6.7077303 0.31996822 -7.147923 -6.5450344 6.4997096 9.906432 7.318415 5.466916 0.6039504 -2.4409943 7.2639875 8.641044 2.1409028 -0.80871415 -3.7858696 3.0944278 -3.417728 2.4536648 1.0749171 3.193597 6.5793834 -1.5811708 -4.1666846 -8.211094 -4.309429 2.2265851 -5.454133 -8.870823 -3.2237253 -3.05559 0.25168782 -3.9958289 -0.0639994 6.7414794 1.8892753 1.2734969 -2.5139382 -2.7617097 9.463514 -3.9038315 -2.4195857 -4.1931744 3.6745026 -4.1541843 -3.3272543 -4.1063404 7.7189307 -1.161742 2.3447068 -0.68675977 0.5838595 -1.4783372 5.8412304 3.5815754 2.6173325 0.24964932 0.7756368 6.6632667 -0.3627186 -10.547391 -3.6791704 -0.415969 -0.9721118 -1.2729791 -1.4059116 -0.980301 1.8329359 -4.691989 -0.548996 -0.03329313 2.6246445 -1.8114485 1.8124653 4.1024413 6.4544935 -4.452144 12.364212 5.9996 3.5873013 -9.943948 -0.12193516 3.432397 4.137232 -8.859842 -7.8663635 0.30618677 5.447726 -8.757809 -1.2445858 -6.388297 3.6360693 -0.5395261 3.6563497 -1.4064381 9.989342 -5.3945165 2.7178538 -5.747469 -5.965949 2.519931 3.1005104 6.3499084	DUTP(4-) is a 2'-deoxyribonucleoside 5'-triphosphate(4-) resulting from deprotonation of the triphosphate OH groups of 2'-deoxyuridine-5'-triphosphate (dUTP). It is a conjugate base of a dUTP(3-).
5491415	-3.447593 6.25134 -5.923263 -6.6854067 -0.97128004 -11.389481 -3.874994 4.963014 1.5313542 0.8359999 9.770863 -12.855792 2.2650375 12.254823 8.485113 -1.3837347 9.551936 2.390688 -17.994492 7.091259 -4.278681 -14.501272 1.4791372 -12.015824 3.5793898 -1.7124435 3.4472458 13.706067 -5.5653653 -7.1757383 -1.7499785 -2.1621737 5.4358654 8.921763 2.3950164 10.630564 0.76010084 5.1904473 3.3243828 1.1334695 -2.3101845 1.448982 -1.4436815 -13.02303 0.3469041 -1.6648419 11.019126 -4.877151 1.4993201 11.489278 10.092438 1.8181299 4.458367 9.887675 -0.9401871 3.0856202 -9.038616 -5.577348 -2.3404138 -4.1634984 -3.9514456 -4.6692386 -1.5037196 3.1335223 -5.685624 0.95107234 4.621936 6.7690363 -4.440385 10.928437 8.412987 -2.2141998 -4.6834936 -1.4372225 -5.2837815 -8.833076 -12.572341 13.429184 15.345043 15.629915 -2.5054202 -9.926235 -1.9279686 2.9026532 2.3579822 -2.7418435 -2.9721065 -3.854989 13.451495 -4.754554 -2.8378966 -4.7278357 -1.9520872 3.7045946 2.0757642 4.1510577 4.842285 -0.62030447 -8.898862 0.75549763 2.6849635 -11.97903 -14.703476 -4.0897846 7.2959914 -0.779256 -3.5276043 -3.4174724 0.69177324 -1.1077524 -6.9972377 -4.1124845 -5.6285105 -1.2951066 9.979404 -6.0796747 3.1640172 -0.8230512 3.4692433 13.995014 8.012758 -0.11817509 -9.794856 -4.8752885 11.8921795 -8.045395 11.944866 8.266664 -7.0366926 5.1063895 7.564826 3.6129506 -16.540043 2.365523 17.352758 7.982178 -2.8254778 -4.8469462 14.311849 14.664511 -6.882883 -4.682717 -5.937699 8.047443 14.5720625 -13.802818 -6.4688253 2.8629131 -12.525019 2.7990456 12.866291 -5.1896634 -23.933218 6.208437 -3.4599674 2.0486102 14.511831 4.2711163 -0.5179878 -10.853962 -7.6738997 2.057312 -3.6990137 -4.8541107 11.982572 -9.968951 19.201166 7.8623753 -6.640358 -7.544234 -1.3052984 3.274754 10.38411 -3.5631356 -0.5214775 -1.4509794 10.820291 4.6749463 -6.3149643 3.6963093 8.387684 -5.9379706 -14.0314045 -4.4164977 5.1802297 -3.580449 -10.673591 7.4999037 0.42657587 2.4540508 7.3110647 4.0922527 3.0471072 0.19269319 -12.2234535 -1.9208002 7.514472 -3.6432474 -0.047848642 -2.8346496 -1.5621862 -13.702796 3.0548394 7.588923 -3.5141766 -0.37342864 2.3850198 -4.3095603 8.853582 3.6970687 -0.7661827 12.855299 1.2862848 -1.0089049 7.669425 0.291107 -3.8749478 5.026185 2.9575694 -3.817078 2.0241668 -5.634038 -9.555402 3.1256998 -11.238702 -1.8191928 7.6520157 -2.0867405 2.4095845 -7.614781 6.9562078 13.659885 0.3044285 -5.6403046 -4.1052337 0.9188675 -2.0062516 -0.8558788 1.0593683 -5.384692 0.46227178 -8.431425 -9.064699 -0.4665327 4.069946 -7.4353123 5.9797425 -0.44988167 -2.964416 0.9649287 7.1280923 9.428322 4.318867 1.1802515 -5.653977 -3.4271815 7.4912944 -10.05174 4.30871 -8.921106 1.015256 -14.103738 -8.922426 3.3321562 -8.305882 2.245191 6.0397797 3.9897466 4.128558 3.098988 4.71352 -0.31977814 3.0938847 19.229855 13.882717 -2.5307298 4.794196 5.7138114 2.63418 -2.69396 -16.829336 -7.966559 -5.809167 8.644956 12.234996 -10.4299 4.9825907 0.66013205 11.717492 0.87799215 4.5348268 -1.553564 11.179228 -2.4461768 1.7545395 -11.745306 7.535934 -2.2970812 7.5443826 9.734187	Laccaic acid A is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-acetamidoethyl)-2-hydroxyphenyl group at position 7. The major component of LAC dye together with laccaic acids B, C and D It has a role as a dye, an animal metabolite and an EC 2.1.1.37 [DNA (cytosine-5-)-methyltransferase] inhibitor. It is a tetrahydroxyanthraquinone, an acetamide, a polyphenol and an oxo dicarboxylic acid.
5283084	2.8105073 7.083474 -0.43848795 -3.8816795 -1.015944 -7.829435 -3.354465 3.2852082 -2.4130979 4.6637926 3.0727184 -6.1200724 -1.2535838 2.7938883 0.19841905 -0.42223996 4.9269667 0.1690141 -11.707763 4.910659 -5.252146 -8.659892 -3.0377736 -8.5056505 -4.8969917 5.8999906 4.1626625 9.508237 -2.5590022 -5.5266695 -0.74653554 -4.1467915 -0.10978326 7.4259973 9.241506 4.3262057 -1.7027696 7.82807 -2.6452997 4.3676157 -4.7370996 -2.333195 2.5766802 0.23530243 -8.062746 0.09768589 -0.42408404 2.743869 -1.2186998 7.362821 5.2824583 0.71161854 5.865773 3.5044968 4.1313295 -1.2844373 0.5742618 2.0704312 -0.09630887 -3.1243443 1.8352094 -7.88891 1.8655311 9.643061 -0.16621333 -2.6850364 2.2384055 1.859673 2.5834994 -5.474879 1.7546608 4.0503745 -6.6396027 2.356461 0.6221656 -1.379765 -6.292691 6.7180815 2.2728834 2.091832 -5.086987 -4.6511493 1.062488 5.869933 2.7051914 -3.939169 1.3184804 0.5667178 8.473878 -4.6400456 1.5388216 2.4383988 3.8991306 0.4402822 -0.9656531 1.9164337 0.5403715 -0.8052384 -0.41331613 -1.3001485 4.2980676 -0.641611 -6.852949 -4.0030084 0.69408166 3.9347546 -4.1364546 0.6156699 0.93928003 7.008961 -6.0081067 -0.5325225 -5.0169563 -1.9069397 3.1623654 -3.3756967 -2.1903632 5.2825503 4.7326946 6.219098 7.0357666 1.8599494 -4.989316 -1.1825445 4.637636 -11.599841 8.230066 8.182426 -5.9154367 5.010082 6.5603633 -0.9074417 -7.0497713 4.053855 9.160417 -1.4157825 2.846911 1.7030865 11.941226 4.438936 -2.5176167 0.49058184 0.7048038 6.3558245 8.581103 -9.332254 -4.6925535 8.119429 -6.577234 2.4343216 2.047019 0.4160846 -9.441401 1.8008457 -1.8344299 1.234875 7.672514 8.337972 12.046792 -4.4329724 -12.612384 2.5480971 -3.0862892 -4.80988 2.0307229 -1.7929214 9.771333 6.427486 -6.575624 2.8304234 0.8320522 7.944615 1.5944239 1.10899 -1.639026 0.46841025 10.573332 7.341546 -5.334515 -4.6143064 1.258422 0.287346 -9.191376 1.678602 6.299701 1.8081765 -2.798684 -3.3966916 3.3320208 5.5711164 5.7150025 8.76341 1.1491684 -2.5538712 0.05090326 5.184888 4.9089985 4.2405367 3.5851972 1.1620108 -1.0651325 0.10996674 3.386001 4.067504 2.5870686 -2.565737 0.4140254 -2.086597 2.1094036 2.0334256 1.8304904 1.0803814 1.6291497 -6.536749 2.2985551 0.9919298 -3.0758953 -5.1410065 3.6501048 -4.0255613 -0.49572936 3.1119123 -3.3895714 6.206717 -10.38576 -0.72898805 -6.144429 3.2270668 -3.5272708 2.9212728 3.5619705 -0.13114274 -1.4321119 -2.6352546 1.1372707 -0.0070399493 8.388573 -0.72099423 -5.4790816 -4.6459785 -2.259849 -1.0170606 0.05698201 -0.6293216 4.149159 0.14944279 -1.6230226 -0.90127677 -3.6074398 1.647786 7.6884785 1.5440636 -3.9632711 2.903237 2.5799398 -1.0538881 7.6149197 -4.436928 -6.216372 -2.0510972 0.6958687 -5.3181305 -2.1863163 -1.9009354 1.8430976 1.4404043 5.137457 -3.981938 6.6120896 -2.8145132 -2.8314378 0.18447521 1.8371366 0.7466635 4.5057044 7.5469956 -1.9846877 -3.2747438 2.0052385 -2.5407856 -4.7589135 1.0408132 0.99632186 -0.20095769 5.1732197 -1.620824 -2.3800883 -2.397297 7.3803234 2.0304308 4.5274434 -2.1076384 9.357855 -2.0012295 0.021335885 -8.75662 3.2000084 -0.8274138 4.268183 4.581775	2,3-dinor-6-oxoprostaglandin F1alpha is a prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and bearing an oxo group at the 6-position. It has a role as a metabolite. It is a prostanoid, a 4-oxo monocarboxylic acid and a secondary alcohol. It derives from a prostaglandin F1alpha.
13828666	8.72127 7.993782 -1.101896 -9.428363 -4.3281436 -9.380682 -9.239017 3.19191 -3.4046009 12.722682 10.599985 -13.184292 1.1785364 9.086605 1.0233966 -2.2490072 8.362074 0.89274365 -14.42187 5.812335 -12.153382 -9.918144 -9.285313 -11.558774 -12.38024 7.741202 1.8765482 25.033226 -6.5218973 -10.510111 2.5176048 -1.5899537 -4.760994 10.393144 18.599972 4.6142955 -5.956901 13.982249 -9.250576 6.418337 -4.985319 -5.4707084 10.948257 -2.2744927 -9.93008 -4.493281 2.4849153 0.579272 -2.165363 11.0764265 11.3959 -1.3356711 11.200507 2.4644501 5.7066092 -0.42712978 2.9744723 4.853875 -1.248282 -3.145734 4.2905736 -17.301607 -2.4134283 21.965984 0.39519137 -0.57670355 2.7740185 2.5873585 6.49867 -6.782433 -4.918733 2.4571204 -10.357585 2.6053712 2.1973588 -4.7793026 -4.503749 15.319415 6.0297813 6.7542863 -8.634085 -0.37009168 0.35277528 14.586677 4.8258243 -8.707849 6.865734 -2.696064 24.135466 -11.64295 5.166354 2.6745262 2.7379289 0.7193123 -2.6171484 5.403648 -1.5547991 1.9004592 -0.1923281 4.5987515 3.718561 -6.108505 -12.410392 0.33088595 -2.8169851 9.1735325 -7.813016 -8.030626 -3.2268746 15.23458 -12.907493 4.944337 -4.302163 -1.499405 4.798213 -5.1636534 -2.6550012 4.209686 10.687704 15.91663 13.867125 6.374337 -5.097353 -1.7134241 10.74501 -25.198112 16.542574 14.627001 -5.211739 13.988943 16.755346 -5.627008 -12.8002615 4.937444 12.38739 -0.8555809 7.947437 7.014442 18.95957 7.24622 -12.551092 2.3344023 0.65950525 8.840409 8.225262 -19.816713 -9.063725 12.569401 -12.573742 1.4352815 -3.4851034 -4.746297 -12.959451 5.710139 1.8933948 -0.99925786 7.717194 13.096698 18.377375 -4.020336 -15.861576 4.78228 -10.453013 -11.506728 -5.6041346 -1.3994148 10.616473 9.906503 -8.543247 3.4098673 1.7389278 11.758504 -1.512657 4.9427433 -4.7856536 -4.387099 9.759249 13.83518 -13.882391 -9.794233 -0.14681922 9.35878 -9.371143 0.47139442 12.211652 4.5109596 -3.7818544 1.0461273 7.5209455 12.591124 8.09225 18.411194 3.1397424 -7.7735224 3.1903398 2.3004396 8.597712 6.8319306 7.2564583 6.298981 -0.3657752 -0.27041966 10.309517 10.371126 6.3474407 0.5561049 4.3538 -0.8518089 2.7368567 6.2042193 -3.8414783 -3.8999004 -2.4932666 -14.459602 1.4835951 1.6713138 -2.5948067 -6.538225 5.5515323 -2.5975316 2.0405474 -0.060976017 -9.390359 4.2082825 -14.713483 -4.336148 -8.855546 1.9168978 -5.9256086 13.312381 1.5458143 0.5452973 1.1900761 -6.8657556 5.5505624 3.8279104 13.755281 0.06485438 -3.6028178 -8.731231 -8.654892 -2.439804 0.6601484 0.013242185 -3.1905718 3.66139 -0.0060203075 3.2792962 -6.5941405 1.2996019 8.218724 0.6303843 -2.9799905 4.235277 1.3650922 4.3512635 11.626785 -8.767002 -4.4113216 0.22996877 -3.8632393 -1.4977865 -6.9451694 -3.191689 -0.48457995 -2.063378 2.7596626 -7.607251 11.546758 -3.632192 -6.0222435 -6.954964 -4.279718 9.14761 8.414293 5.8355694 -3.2082572 -3.7729108 5.1832733 -11.753675 -16.028738 -2.0153878 -3.126874 0.8440399 8.824791 -3.3044777 -10.365524 -4.3224487 15.006212 9.780512 9.536227 2.5154028 17.201588 -2.4128127 -1.6902673 -16.86055 4.7982235 -2.8509004 2.893575 8.276773	Cholesteryl palmitoleate is a cholesterol ester obtained by the formal condensation of cholesterol with palmitoleic acid. It has a role as a mouse metabolite. It derives from a palmitoleic acid.
16196968	-2.037395 1.3911825 -1.7308965 -3.7463698 -0.0143405795 -5.5386844 -3.205337 2.1708465 0.7367499 0.55122954 7.476531 -8.02663 2.5015798 10.863182 7.347956 1.2139094 5.0881643 -0.7941028 -10.828654 4.429703 -2.4668179 -5.841471 2.3943298 -5.023897 1.9324595 -0.37504372 0.36582002 8.597658 -3.3472474 -2.111794 0.9144639 -0.9028167 3.9353786 5.0671263 -0.51481676 4.086554 0.55119246 2.0960817 0.5581659 -2.2473142 -1.5782417 1.5624392 -0.3366876 -8.194874 2.536666 -2.795787 7.700992 -4.293582 4.2057776 8.36793 4.8389635 -1.3393528 3.1426291 3.5889146 -0.8616601 2.4948614 -6.764486 -2.2796676 -2.9717073 -1.5467399 -3.1191297 -3.062241 -1.7156162 1.8825263 -0.7036497 -2.9586244 1.1779134 1.7381537 -1.8716195 4.758034 4.7794423 -1.2008499 -1.1992197 0.23317486 -3.6999335 -3.9541311 -5.799261 8.38069 8.773188 6.694877 2.1983678 -3.0180545 -0.39071396 -0.97802085 0.7049033 -1.012937 -1.1269505 -2.7305965 9.567887 -2.8686802 -3.0934777 -5.2736597 -0.11780782 0.18336132 3.3379843 3.0587404 3.2692435 1.8067039 -4.962754 0.8756387 1.3197812 -8.754894 -7.126739 -0.81023777 3.3482058 1.0763392 -1.1255095 -4.5048347 2.5917149 -2.4971447 -3.538112 -0.94751644 -1.9902744 -0.5676172 5.3828435 -3.7572114 1.4461181 -2.2516103 0.6756282 6.0391326 3.971951 0.27450946 -4.2977443 -2.701175 6.8542747 -6.4059153 5.1151237 3.3939745 -4.388868 1.4417425 2.1358473 1.0990505 -8.173289 -1.6090605 8.501675 5.5882206 -1.5804752 -2.8183506 4.829276 7.1999784 -4.9241514 -1.8914392 -3.6501193 2.9214518 8.769148 -8.303475 -1.8921192 -0.13805416 -6.0063944 1.6501932 6.4977756 -2.6376467 -14.367177 2.8257236 -2.4747765 3.154218 5.9138865 1.8167931 -0.735258 -6.790631 -2.5678372 0.18080065 -2.0963123 -2.6835427 7.2094107 -3.0239873 8.873106 5.2679124 -1.394289 -4.5262136 -0.026157022 1.1756883 5.8211513 -1.7149664 1.5474851 -1.7100608 3.1725805 2.3688748 -3.4030764 3.2819855 3.586305 -1.038362 -7.4484806 -3.1768587 3.2742794 -2.8566473 -5.546884 3.6128728 -0.9850236 3.2857738 3.9186554 -0.04118021 0.4518127 0.19811669 -6.0340366 -1.0337813 1.6203816 -3.573727 -1.1083761 -2.1726072 1.9776502 -6.4878006 3.1838684 2.3566523 -3.183591 -1.351079 -1.5642596 -2.0496187 4.3031187 2.8514094 -2.0089638 6.2141695 -0.6576249 0.014108747 3.0266757 -0.09415889 -1.2647085 5.322134 0.38385653 -3.469507 2.6943014 -6.9663715 -5.899021 -0.22616494 -6.322066 -2.689796 6.9492326 -2.5212388 1.218289 -5.182558 4.9088 9.37933 1.6571407 -3.2443907 -3.1299884 0.6655247 -2.2222564 1.2506132 0.67058223 -2.2992492 0.64756703 -3.622924 -3.1309342 -0.018455788 1.9748561 -1.4735166 2.1339583 -0.2801556 -1.8201371 2.007969 -0.905999 6.6161737 3.6228864 0.5225332 -4.04403 -1.4086636 0.6184439 -5.389012 1.654728 -4.2203336 0.18139964 -4.435266 -4.549762 3.3551726 -6.8972874 1.2218074 -0.3038926 1.2877876 0.03657028 5.175672 3.7276964 -3.0150726 -0.31320283 9.424778 7.340698 -4.041834 5.022445 5.950766 3.4741995 -0.9588387 -8.049014 -5.866806 -5.5402975 5.085695 6.4456167 -5.764243 3.3247585 0.010063112 6.0630913 1.213885 0.95647895 1.045865 6.0954823 -1.9113276 0.69066346 -5.2928486 1.9558372 -1.2560618 1.7891105 2.7319627	Violaceol II is an aromatic ether in which the ether functionality links a 2,3-dihydroxy-5-methylphenyl group with a 2,6-dihydroxy-4-methylphenyl group. Fungal metabolite isolated inter alia from Aspergillus spp. It has a role as a mycotoxin. It is a member of resorcinols, an aromatic ether and a member of catechols.
14274978	10.656517 13.997239 -0.8489843 -9.991821 -7.59789 -11.814318 -14.3833275 -1.0201808 -11.298546 18.055546 21.9799 -13.862028 4.934141 13.44001 4.7281075 -2.3056822 14.665565 3.5287933 -20.052969 9.381568 -8.706215 -7.9042134 -8.101339 -10.752569 -16.478579 7.868466 3.331689 30.401016 -6.919973 -12.2223 2.2775273 -4.386807 -9.256851 9.775247 28.41412 8.266825 -2.3474755 13.672679 -7.5251303 7.0085597 -0.78134316 -9.658382 8.587474 -2.1619256 -11.281252 -1.7470738 4.2621703 0.105758175 -5.131254 11.364593 16.045233 2.6722183 14.780657 4.557699 5.5627656 -1.0539718 -0.19913965 7.387297 -1.6161025 -5.238147 5.9120054 -19.844433 -4.291162 25.807173 -0.69368035 0.16459206 5.7391524 3.7522445 8.80641 -16.86663 -0.16417982 0.9433538 -10.529924 -0.10067486 3.0144403 -0.91024595 -6.8607254 20.37436 9.596539 8.612727 -7.4632354 2.351248 3.181561 21.620043 6.324035 -9.023408 2.6741586 -5.8928576 26.776417 -16.828487 5.8763475 0.8845704 7.3757057 -1.9137098 -5.995265 5.188554 -3.8407316 3.4050581 -2.6091595 4.0343714 4.661608 -8.327253 -14.312028 0.050545067 -5.2826853 11.529509 -9.677263 -7.6117916 -0.96251833 16.76406 -14.476286 1.9156576 -10.125259 -5.9710336 3.1573517 -1.5036867 -10.859869 10.192936 13.487587 18.166704 20.7962 3.7503126 3.651273 -0.114887044 19.195063 -34.87609 21.88669 21.612816 -11.658691 21.270252 18.695192 -9.209943 -14.611676 4.723352 16.277266 -3.570678 9.115285 4.540187 20.617868 12.198623 -10.251579 1.0545373 4.3640966 9.777214 9.7430935 -24.420143 -9.2076025 15.854161 -14.400704 -1.1514332 -6.2808943 -6.9188843 -18.352985 5.7413664 2.5561929 -1.7870038 2.691057 14.755595 22.661167 -7.0817885 -18.965744 9.384445 -7.5886827 -11.076863 -0.23654455 -0.09465241 8.306982 14.216279 -8.164669 3.9274895 -1.7543265 12.756436 -1.1717944 8.261721 -2.5117764 -1.011142 12.380581 12.749032 -12.231977 -5.1792374 -1.1583606 11.870763 -10.333933 -1.0412285 14.94558 2.829308 -6.299466 -1.352741 8.594844 13.498824 8.284642 19.739563 6.6765223 -8.85751 6.962752 7.652457 14.586123 6.1855774 9.971119 8.389857 5.199311 2.5351014 10.023827 6.9880223 9.972704 0.45359796 4.5658627 -7.246847 5.404021 2.21965 -4.9179177 -0.5060278 2.4877245 -17.571146 5.0656266 -0.8515791 4.943119 -13.237819 4.979756 -4.8138623 0.09714375 6.051042 -12.184568 3.811551 -18.89498 0.00039848685 -14.599289 -1.1167052 -6.5754375 13.9438305 7.622909 0.96871257 4.339821 -9.833129 8.404669 4.053896 16.656256 -3.058301 -9.802507 -15.97744 -10.524631 -1.8280777 0.42328966 -0.9113935 -6.254808 6.7383256 -4.6364093 5.7747264 -7.7661405 9.717003 13.406145 4.025934 -3.4166076 4.3775835 5.5972095 0.26708293 17.27784 -5.537182 -9.89702 -2.9484067 0.40450096 -1.9434748 -10.743141 -4.900915 -2.065439 -0.3351825 10.025125 -7.3717327 15.475697 -3.780344 -8.149124 -6.0939684 -6.142114 9.6380415 5.2157173 12.089036 -0.8808967 1.6963916 9.379985 -13.719201 -19.357876 5.8588033 -4.9299407 6.090669 10.345698 3.226549 -9.809174 -9.055215 17.246485 13.591854 7.638371 2.4043987 18.344587 -3.3005092 0.8073826 -12.530806 3.0501027 -1.747416 0.19960319 5.8327537	Cholesteryl (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate is a cholesterol ester in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
441589	1.4025061 4.1806955 -2.5568538 0.061802298 -1.0491459 -6.0345793 -8.193871 0.9564286 1.6007804 2.915552 3.5902925 -5.810019 -2.2029305 11.946179 3.8101058 3.1334786 6.06075 1.0120015 -6.4042234 6.209958 -3.5787957 -3.901702 -7.4351683 -3.6402254 -2.6617963 1.1850059 -1.9284765 10.6906595 0.16100025 -1.1143026 3.2817173 -2.9604394 3.2696564 3.990281 3.8530939 -0.2425411 0.79816175 4.0595417 -3.5849683 -3.3995252 -6.3159328 1.8846709 5.709477 0.28514576 2.6887116 -5.5975747 5.413384 -5.049705 -0.08057633 2.949944 4.514425 -4.8256254 4.890281 0.30579698 0.42103195 2.5176232 -4.5142574 1.8484688 -2.6353552 -0.8831577 2.1681983 -3.1672602 -5.061459 6.0535417 0.107156016 -3.5491705 1.4200938 2.1579852 -0.08626817 -0.5367051 -0.091406256 0.49929738 1.0576513 -0.6323873 2.6056967 -3.093364 -4.8714085 11.208664 7.4898467 3.068093 -1.0628773 -3.567133 1.6976739 4.0068936 2.2358756 -5.447747 2.9658468 -5.241808 12.159337 -5.510307 -0.5806343 -3.1614125 -2.256745 -1.6106336 -4.1701217 2.4856439 -1.3560483 0.09643753 -3.6399224 -1.6875391 1.2623022 -7.3431787 -7.9227195 -2.4271843 6.4882984 2.9751127 -1.994923 -4.054341 0.39215532 4.053917 -3.1494524 0.036476344 1.6843604 0.28083563 9.473394 -5.6038694 -2.5659823 0.6051557 6.435351 4.9524856 2.4577043 0.88551855 -2.8935447 1.1868443 7.3329844 -9.660771 6.7946987 6.5866804 -3.9595969 4.866435 1.1992693 1.8824495 -8.885641 1.7120143 10.693011 5.3625116 3.0794184 -0.3242154 2.734662 6.3708386 -1.8182033 0.060727175 2.1114724 4.0338917 3.315719 -2.361374 -2.6688106 2.4446857 -6.282696 1.1078804 2.1145513 -1.960018 -7.296325 0.4804061 -0.41567516 0.8701595 6.37344 0.79080045 2.6310294 -3.9854798 -6.430133 -0.38732928 -4.447535 -2.7450686 -0.9684315 -3.4102511 7.4375362 2.575044 -2.8172874 -4.5768743 -1.5575262 1.4618347 4.740203 -1.4656317 -0.48111206 0.04183378 -0.49983904 5.136689 -1.9369042 5.529918 0.39243555 2.0322506 -6.808354 -2.8836672 4.039496 -1.923081 -1.4984194 0.09154279 0.57984537 2.589785 5.5814104 -1.2367461 1.7809582 0.3622895 -3.3098192 1.529886 3.9852774 -1.3680614 0.40133268 2.8594935 6.0732346 -3.7007527 3.3607621 3.3946552 4.32239 2.3045254 0.4007114 -3.030096 0.82941425 4.078245 2.3306081 1.104265 -0.52703494 -3.1234603 2.837367 3.5402179 1.9353654 -1.8537098 -5.116428 -1.4872402 6.5720077 -7.2373657 -3.7146683 -3.3499827 -1.6259476 -6.0438547 0.62593395 -2.8189006 1.6212423 -1.817502 3.1358886 0.907528 6.6551003 -0.66177094 1.1756496 2.9093444 -0.51586455 3.213689 -1.6582319 -3.6667683 -2.3427446 -8.922271 -7.520231 2.1254537 -0.8569761 -1.9448793 2.9559717 2.658502 -4.4217687 -3.651171 4.551874 6.759974 4.2432995 2.377556 -2.7735162 1.909177 4.9125624 -5.3349123 -1.3229536 -4.4971066 -3.5796428 -3.3648512 -3.3977098 1.3329287 -9.169343 -3.1277773 -1.7239021 0.14210302 2.3248353 3.7898211 0.38190055 -2.6721718 -1.0357994 7.3162956 8.613234 -4.973214 0.5936874 1.1045645 -4.1084003 -3.1316109 -11.002854 -3.1868386 -4.525888 4.6713405 3.2370126 -7.431602 -3.0725813 -1.4418478 5.2793975 0.7179725 -0.14245307 -1.0799108 9.343812 -0.8534069 2.0769777 -7.7067156 1.2033272 -4.191636 0.97920954 5.7806826	Caranine is an indolizidine alkaloid that is galanthan substituted by analpha-hydroxy group at position 1 and a methylenedioxy group across position 9 and 10. An alkaloid commonly found in the members of the family amaryllidaceae. It has a role as a plant metabolite. It is an indolizidine alkaloid, an organic heteropentacyclic compound and a secondary alcohol. It derives from a hydride of a galanthan.
44227630	-1.2704918 4.7662187 -2.0402741 -3.550019 1.7531171 -5.938085 -3.3353906 4.013961 -1.7548063 1.5737687 2.67615 -5.595821 1.8046162 2.517759 1.2886088 -3.4057808 2.2955291 0.72982323 -8.505762 3.7743535 -4.2247686 -3.9916685 -1.5284163 -6.2343187 -1.2254535 0.8924689 0.80812675 4.4449887 -2.809031 -5.668419 -1.4336987 -1.8353027 2.9754517 6.221718 2.2725563 5.0022454 -0.31626377 5.4511228 1.6466613 2.1024518 -1.0390363 1.5457051 -0.3406459 -3.0449255 -4.4414716 -0.6179109 3.190544 0.14989117 -0.59308285 4.055282 4.5516324 0.6829307 2.620289 4.448534 0.47750852 -2.241561 0.058416884 -2.6529117 -2.4566405 -2.197116 -0.20422453 -0.7427957 1.663477 2.6350462 -2.54449 1.200496 0.34750476 2.1061046 0.3680991 1.1890656 2.0974615 2.6954055 -4.8675065 -0.56173897 -3.1343904 -0.70958436 -3.9772427 3.6549447 4.1493263 5.362084 -1.0737975 -5.1486993 -0.17804128 3.3610713 -0.608039 -0.22987063 0.1135 1.8502333 4.4898596 -3.0630217 -2.3299527 -1.0443741 -0.08175267 3.0525932 0.935731 1.4119885 1.260849 -2.047984 -3.6269908 1.0754242 -0.7146862 -1.7972784 -5.210577 -2.0182083 0.92688113 0.03347432 0.73669744 -2.772259 0.45748678 4.179896 -4.3430357 -1.8201005 -4.7586985 -1.5951833 5.076257 -2.8344457 3.5819945 2.3453 1.5059278 6.6195745 3.7684782 -1.7727847 -6.452766 -2.1453137 6.4786572 -4.338646 7.5882874 5.0626907 -0.49350527 3.5468569 5.9218187 -0.6207185 -6.73939 3.1382866 7.1724668 0.9176046 -1.5708398 -2.1780736 8.005962 4.8403096 -1.2610322 -2.3560433 0.76946986 5.532366 7.9881287 -5.97343 -3.1131926 4.5493274 -6.760297 1.9489849 5.3864813 -0.9256557 -10.628322 0.7878638 -1.6675501 -0.66865414 6.20758 2.7595446 4.9859405 -6.3662686 -4.304225 -0.44188872 -5.160182 -4.2911277 4.1467323 -5.418413 7.801076 4.54981 -2.7424088 -0.2942029 -0.83850384 -1.0545579 4.4444795 -1.3163066 2.5584214 -2.1373363 5.8196373 1.8481524 -3.0431216 -1.4806913 5.004478 -2.353931 -2.6371217 0.8310102 6.7478313 0.34032393 -5.1346655 2.3903837 0.52956986 1.3169261 9.527347 1.6536086 -1.0128176 -2.3796258 -4.656858 0.092433244 2.7071407 0.9296584 0.53282017 -2.898339 -0.9592345 -5.7316303 3.0456145 3.2220464 -0.82730997 0.10207552 1.4371535 -0.70865875 5.0834274 2.6262217 -1.0800439 6.9585595 2.573912 1.3076481 6.4890985 1.7843984 -3.480486 1.7873406 0.5232232 -1.4612267 0.9096406 -4.9388666 -6.8813705 0.5027502 -8.675156 0.8043099 2.7993352 -2.0058992 -0.62381285 -1.3890859 -0.7650804 4.719544 -2.41538 -3.9527578 -1.4330283 2.1578639 3.7900758 0.12978701 1.176216 -0.24098817 2.9834037 -3.90735 -2.1555107 -0.6895875 0.21650484 -3.0755634 3.2073464 -0.63210785 -1.6539881 3.2449012 5.216485 2.3874912 1.5216188 1.1047335 -2.8976405 0.70650935 5.2250357 -4.6940446 -0.20327146 -5.5575523 -0.06339568 -4.6051183 -4.1222777 2.873879 -3.9745724 1.1219761 -0.12807228 0.3069186 2.7392695 -0.5268498 -0.9750277 1.5791472 3.21188 5.268659 6.3802757 -1.1697651 1.741999 0.6597583 0.3116616 -1.7923944 -5.131278 -2.9781537 0.0069097728 2.3175404 3.3939993 -2.3286588 1.4174604 -0.4612031 4.310103 -2.738334 4.590552 -1.3436064 5.9991946 -2.1433232 0.27677643 -4.8921695 1.54904 0.932435 2.1008542 2.723031	5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid is a dicarboxylic acid monoamide obtained by formal condensation of the 6-amino group of 2,6-diaminobenzimidazole with one of the carboxy groups of glutaric acid. It has a role as a hapten. It is a monocarboxylic acid, a member of benzimidazoles and a dicarboxylic acid monoamide. It is a tautomer of a 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid zwitterion.
44181993	0.25169784 0.48390466 0.88247496 -4.3973503 -3.8197625 -1.311954 -2.3001094 4.306135 -0.85088575 4.8996177 6.590601 -6.568762 1.4334602 7.566761 1.1915429 -3.567816 4.111547 -0.06519219 -8.139486 1.7088379 -6.805787 -3.380805 -3.2068806 -6.1760416 -3.3146746 -0.20307034 1.1150377 9.08871 -4.9968576 -4.6750717 0.34818313 -2.6818993 0.88466156 5.9372697 3.7136424 3.9678826 2.3725715 1.9856391 -1.9218153 1.6757329 -0.6958376 -2.8589227 0.6962388 -4.9421854 -3.4284408 0.18305025 6.515308 -1.0663247 0.9768479 5.007658 5.1846843 -1.4494809 4.215882 2.5478384 0.860867 0.89364755 0.24819344 -3.4161148 -2.1762235 -2.3307111 0.68676907 -3.9780686 2.6588397 5.3572574 -0.6945169 -0.7900814 2.6199002 0.72119 1.0041345 0.92211294 -0.500035 2.7177396 -4.2452116 0.7100678 -1.4379851 -0.17054343 -3.6804616 4.7095857 4.866864 4.4798474 -1.2326497 -0.24373326 1.8725977 3.1841335 0.39080465 -1.6764605 4.756005 1.3624241 8.57925 -2.363368 -2.239602 -1.2339122 1.4482695 -0.33952504 -1.0627587 4.045509 2.3049405 4.396563 -1.0469103 2.0713735 -0.33647516 -0.51558024 -2.1748161 0.017507534 -0.3158052 -0.23474702 -0.3346652 -0.2296435 2.1590366 5.021011 -4.4484982 -4.306067 -5.0103836 -3.0926044 1.8368964 -0.34391996 1.2160897 -0.34988654 2.1975114 5.171499 3.044539 -0.14599726 -3.4478657 -0.23936631 0.7197421 -6.7910047 6.8638453 5.5925503 1.1247509 4.172442 6.3663263 -1.7874558 -6.6706295 1.0266806 3.8816907 1.2419302 1.1445377 2.7328854 7.720287 3.813324 -6.0599356 -0.78149855 -0.00059729815 3.9495783 7.845549 -9.288762 -2.6390743 5.2198186 -6.0684257 1.9271187 2.8895042 -2.6658797 -11.257735 2.6726203 -0.50303155 0.01300475 2.6248143 4.2594714 4.8177357 -2.9066472 -2.365629 1.2761432 -5.925771 -5.248285 1.360666 -2.747241 7.249195 5.4955797 -4.2754936 0.50353485 2.6890938 4.825484 1.526613 -0.8399502 0.06642355 -5.1084967 6.598422 6.2279325 -3.7528257 -3.2478058 4.9327626 -0.45913202 -2.5703924 0.116902545 2.5711477 -1.3846465 -3.052789 4.3654013 1.0282165 3.078492 4.450044 5.285896 -1.1294783 -1.6725235 -0.3485427 1.4456062 -1.7810216 -1.9553673 1.4796281 1.5424223 -0.8636787 -3.0361364 2.5257616 3.324974 -3.0415401 1.5347599 -0.04100742 -2.9689498 3.7476733 2.244984 1.8672457 2.8644555 -0.034134857 1.2010189 0.14841887 1.3486675 -2.156828 4.1043606 2.2822368 -0.040857077 1.696969 -4.6442227 -4.2784452 0.8039541 -8.21857 -2.2044384 1.2436261 -1.6781589 -0.50227165 -1.2188822 1.6388943 6.396022 0.6409358 -2.182075 1.4864618 -0.80160975 2.355353 1.0805601 2.0169418 -0.35023913 1.060848 -0.86577785 -0.31126633 -1.8515983 2.029091 0.6386157 1.2764318 0.9186162 -5.3096943 1.3342353 3.335512 5.9098816 4.951733 1.6920893 -3.0645037 -1.8603778 1.3529898 -4.7241344 0.32186082 -1.5975759 0.682258 0.09203212 -4.102896 0.24234325 -1.7299923 1.0179069 1.8479764 0.007398095 3.7686715 2.225482 0.61214226 -2.537584 0.2976775 3.8912578 8.500966 -4.109664 1.6490873 2.922987 -1.0858879 -1.7301201 -6.6983852 -2.5235565 -7.819467 2.8384693 7.421575 -3.1466691 -2.508069 -0.22654417 5.9074974 3.777453 5.144639 1.8483287 7.781316 -6.172339 -0.8033653 -8.165157 -0.62427944 3.9019895 1.0590191 1.8204473	Piroctone olamine is an organoammonium salt that is the ethanolamine salt of piroctone. It has a role as an antiseborrheic and a drug allergen. It is an organoammonium salt and a hydroxypyridone antifungal drug. It contains an ethanolaminium(1+) and a piroctone.
5429	-2.6664748 3.0390842 -2.440584 -0.13377202 -0.23835495 -3.682722 -2.0986633 4.314132 3.650851 -0.9856937 2.1380854 -6.4416356 -0.7593403 9.870318 0.41281486 -1.8249763 2.3908255 0.92275715 -7.318369 3.4622588 -4.4021497 -0.62956405 -3.8704317 -1.8240653 -1.881724 -2.3326592 -0.8071107 3.5084944 -0.20559691 -4.5945883 1.1478577 -0.9494635 2.48829 3.0463047 4.1016216 1.2748992 2.4086342 0.40413806 -0.41770065 -1.8670692 1.0440826 0.96718204 -0.9501265 -2.783615 -3.6878562 0.47612977 2.453568 -0.03996018 3.210244 -1.1811209 3.9127645 -2.3181705 0.6791165 3.1369038 -1.4223326 -3.057437 -0.13513166 -4.635528 -4.623285 -2.2996736 -1.0183089 0.7647226 1.0231775 1.5957863 -2.691468 0.795291 -0.638122 3.3556685 -0.22169548 1.8483422 -0.2304562 -1.1919999 -2.6691737 -1.5014368 -1.8120236 -1.1144992 -2.9136927 3.974904 4.2686205 4.113115 0.062176064 -3.1752424 1.5542972 4.34158 -1.9522836 0.32404742 3.0833542 0.5086225 3.0235832 -5.43707 -2.4018867 -1.2962753 2.2948346 -0.37355822 -2.1978178 2.8681898 0.19975689 -0.09203501 -0.82224995 0.3515218 -1.8492992 -1.1929283 -4.0416656 1.2439889 2.735387 -0.6989665 3.9667447 -0.85372347 -2.5636759 3.74408 -1.3647711 -1.6408708 -2.3464391 -3.1950636 4.917662 -1.6885862 2.1151123 0.934386 4.408772 3.6835966 2.679802 -1.3561237 -5.632 0.17998898 3.315403 -2.2886257 7.1802545 1.8699071 1.2595686 3.8853796 2.9032447 0.3738917 -6.2529984 3.359015 7.9522114 1.2218491 3.0959494 -0.48300743 4.348668 6.947456 1.4750726 -1.9055706 1.5677102 3.5434446 6.199197 0.104723126 -1.939653 5.3610578 -4.176011 -1.344241 4.370778 -0.6248653 -10.764901 0.021851555 -1.9797624 -2.6682744 3.658471 1.8417535 2.4293044 -3.9432034 -0.7605492 0.36960432 -8.177028 -1.5914663 1.5895016 -6.2795973 7.916868 2.825664 -2.4285522 -2.1104946 0.3077814 -0.6761424 5.8433304 -1.9131672 2.390487 -2.3211765 1.2531133 0.25668564 0.83750063 3.2236407 2.0185952 -1.1615303 0.45941198 -1.8279314 4.7474155 -5.0432158 -2.871114 3.6206539 -0.7596272 -1.9502528 7.163673 -0.32300496 -0.5299975 -1.6535382 -1.8838592 0.16973896 -1.0628002 -3.1059344 -1.4271637 0.66502273 3.6217675 -3.6925404 1.0836958 1.1344383 0.8605906 4.119973 3.100569 -4.312142 3.9483502 1.5195395 2.434992 3.0989568 1.7647005 6.574549 2.178195 2.9944408 1.7787312 3.2033265 -3.5156538 -1.0529357 0.45970565 -9.33723 -3.4103467 -2.7791219 -3.6293766 -1.4774845 1.7550242 -4.6214786 0.3223337 -4.2074738 -1.2687621 2.8959348 -0.68883824 -0.17247689 -0.78906494 -0.96842796 0.86179113 0.06105429 1.2089776 0.36631522 0.7750894 -6.444332 -4.8019357 -0.92225623 1.390398 -0.4388793 2.9947042 0.21129845 -2.4826453 -0.8047823 4.6994753 2.8661094 3.339076 0.36410558 -2.6081314 1.7541339 1.045933 -4.2520432 -0.112823576 -2.8482342 -0.39056838 -2.3365057 -4.410053 1.9227049 -3.3865733 0.6144725 -0.8708998 1.3588115 0.07482172 1.1598479 3.1804323 -1.4317389 0.55785006 3.342725 4.6595473 -1.1610789 2.292262 0.8008857 -1.962776 -2.3096826 -3.1225176 -0.95790267 -3.049376 2.3426883 1.484896 -1.6712646 -0.9987638 -0.71174395 0.6699036 -0.84288913 0.4790693 -0.72170615 5.7029433 -4.1346836 -0.22769535 -2.97798 -1.0279227 1.5366564 0.22682592 0.7020069	Theobromine is a dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator. It has a role as an adenosine receptor antagonist, a food component, a plant metabolite, a human blood serum metabolite, a mouse metabolite, a vasodilator agent and a bronchodilator agent.
24916760	2.9052858 3.3748937 1.6976144 -1.5397322 -0.5976539 -4.2426777 -0.30705628 2.8518052 0.48447382 2.2809434 3.5032432 -1.6448761 -0.92511636 0.08467284 -0.70900774 -2.7235246 0.089499444 -0.09181816 -3.134944 1.8646774 -4.1089363 -3.6971996 -3.4841497 -1.8545406 -2.938264 1.2202337 0.43203703 2.1659958 -1.916744 -2.8159122 -2.6956322 -1.9124768 0.3725467 1.8904524 2.7304778 1.9658775 0.7547957 3.2845032 -0.97712547 2.3836193 -3.2026806 0.14590955 0.053028703 -1.4426348 -2.1936822 2.173222 2.0891821 -1.3691167 -1.7756088 -1.1511122 4.735177 -0.78099906 2.5959568 2.366373 3.2008452 -0.8690783 0.54232216 -1.7461458 -3.0967584 -1.2356753 1.5573838 -1.5524431 0.50423926 1.3471633 0.5560541 1.0634861 1.3649787 -0.5465182 2.155364 -0.9646461 1.1270436 2.1175795 -3.1069756 -0.5146609 -1.4034286 -0.25662526 -3.2285097 0.3264139 0.077635415 0.66928196 -0.47235155 -3.7169476 -1.4740883 -1.3117679 -0.48645535 -0.4243125 1.9500848 3.1820786 1.4307027 0.45640445 -1.4686422 0.9154209 0.47186494 -0.15230812 -2.514728 1.8899155 3.7845006 -0.8848461 1.2585462 -0.045805827 2.7173529 0.7420372 -2.1163206 -1.8351421 -3.5532098 -1.4656676 -0.31450155 -2.3912845 2.0817068 2.6331828 -2.6093776 -1.4450346 -1.3803815 0.5571598 3.3426583 1.0266683 0.4625681 -2.1450183 1.4900049 0.6448623 4.2605844 -1.2439371 -5.235752 -0.22021545 0.5581824 -2.924851 3.3695235 3.256589 0.8542393 2.092109 2.1378622 -0.04845327 -2.578404 2.0075617 2.885789 1.1799898 3.6381817 -0.4411143 4.7163253 0.92419237 0.5139026 -0.23057643 -1.2456698 2.3297348 3.7726517 -3.7103353 0.55814826 4.291012 -0.7554147 1.0745922 1.7725741 1.2126689 -3.4438615 -2.6599472 0.6784018 1.3625687 3.1140718 3.0030074 2.5065057 0.044373296 -3.188646 1.9564794 -2.5296476 -1.9125705 0.81998646 -3.6655862 2.8626661 0.81897354 -4.153398 1.0770717 1.8809313 2.6540148 1.8586384 -0.6997694 -0.3698008 -1.5653011 3.6082497 2.145267 3.3871024 -1.8619707 0.62330836 1.0395862 -1.8441687 -0.58845556 0.1620284 -0.6654578 0.13120477 0.47124675 0.7437795 1.147583 2.0453658 4.150339 0.7544142 0.032156885 -3.3278315 0.22340587 2.0755322 0.35622364 -2.618684 -1.3560592 -4.902847 -1.3941692 2.3241107 3.8024395 0.9261561 1.1564201 0.65388393 1.8102609 2.5901551 3.527604 -0.78998464 -0.9685636 -0.86305606 -0.6320976 0.14848599 -1.0455958 -1.2202471 0.04556033 3.425252 1.3527329 -1.3509544 -0.5938595 -1.8954027 1.7521807 -2.2868228 -2.3683195 0.74211407 -0.10541901 -1.7519608 -0.89517313 -0.5499143 2.1992488 -1.1897571 -0.32809758 0.6961658 -0.6014696 3.3961396 -2.3972104 -0.16424094 -0.2530134 2.1427538 0.48190576 -0.5665848 -1.6434361 3.3722205 -0.94675016 -0.07718888 1.9319345 0.91800547 -0.42992997 2.0489256 0.085403845 -0.02044183 -0.48395312 -0.33781165 0.5532176 0.4703115 -2.24701 -0.047890604 -1.1782885 1.5405232 -0.90307236 1.3277217 -0.9453419 1.4376978 -0.22651047 -0.6693218 -0.7489505 1.0963504 -1.7856655 -0.36028028 2.3037198 4.2689896 -0.39290398 3.5830507 1.7945467 1.2287127 -3.9501183 -0.9671625 0.989785 1.1039579 -2.2270021 -2.925693 -1.3734319 1.8822806 -2.1039743 1.5159373 -1.3817121 0.5403518 -0.6009382 4.648276 0.784213 1.4497297 -1.7122958 0.5929736 -1.2275631 -2.3888268 2.0320582 2.8770366 2.5257227	2-phosphonatoglycolate(3-) is trianion of 2-phosphoglycolic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It has a role as a human metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2-phosphoglycolic acid.
124079401	0.29062593 4.4110827 -6.2582073 -13.627104 -6.6994452 -4.9156933 -7.7764606 7.882642 -5.0543833 10.341244 12.620414 -11.325823 9.974765 13.396596 9.011932 -10.20989 11.310037 -0.21537139 -22.911772 -7.337599 0.13733423 -9.471351 -3.655851 -15.546951 -2.502053 -2.921656 4.6761694 27.1335 -8.57125 -9.769782 -3.112573 -0.7860949 6.6288323 4.6528754 11.940219 10.125456 -0.026867531 7.4621177 1.2321267 -0.5658816 8.791424 -4.542555 0.50650495 -15.707246 -9.668002 4.1017675 5.491356 -0.44279727 0.81724364 10.554653 11.445445 -5.648321 12.829282 15.713434 5.1984715 -3.0745132 -7.934235 -8.524632 -3.904047 -9.240413 5.7529945 -8.902579 -0.2426143 14.283012 -7.682166 5.1175823 3.2126026 -1.1652734 8.815332 2.44443 8.5173235 3.9845865 -15.371603 1.5112171 -5.705582 -1.5630357 -10.927268 8.003947 12.117757 -1.3663304 -7.1374907 -2.2612824 -3.465957 6.319489 1.6945446 -0.26543266 1.1353725 -5.9074683 12.451172 -4.9304295 -3.371025 1.787598 12.903865 1.5610654 1.2197205 1.9803966 7.492852 2.3410485 0.41339022 -1.7700601 2.6675477 -7.790279 -14.720319 -6.694334 -2.851247 7.078798 -0.7697426 -5.015013 9.332736 2.2305498 -6.523258 3.1430995 -16.892004 -4.3305798 -0.90145135 -9.124951 -3.5906005 4.003333 8.127006 20.89618 13.401025 2.8907583 9.761753 3.2482865 6.900833 -23.817871 13.573695 12.283893 -4.3685203 12.607257 10.77419 -1.9008057 -17.529507 7.3269677 16.899403 -0.3801269 -3.6961958 2.4863505 26.171885 17.961197 -12.663236 -2.0063307 -4.9239726 12.6445 12.479283 -34.27131 -4.5317407 3.5739665 -22.334764 3.111847 -3.247447 -3.3970106 -30.576284 10.869904 3.5107985 -2.4814038 10.345538 16.806273 19.55744 -13.799892 -20.65766 6.164158 -4.09446 -15.181766 8.270708 -3.084085 6.6355753 17.844791 -10.040213 0.7308271 3.437809 13.623607 2.331562 4.8198056 -7.470731 -5.5996633 17.492832 12.996878 -10.731768 -6.873295 5.3431535 -0.5900828 -14.402135 -3.3631623 13.604798 1.8830352 -11.790681 3.5933926 0.038664654 5.1279116 4.5109243 16.59755 5.009917 -5.922711 -1.8910599 1.1393992 9.799101 -1.6473383 2.791469 5.234698 0.3483561 -4.7428794 7.473118 7.9641075 -3.3761117 -3.5470014 4.052307 -7.7455754 8.297973 1.4264786 -10.874378 10.522718 1.177525 -11.988968 8.334043 -3.7459207 3.873395 1.1628765 9.806257 -5.419425 0.31589592 7.89424 -13.164852 5.152581 -21.150995 7.7100744 0.9719987 1.2324898 0.6901196 -0.20079061 5.3845406 8.643606 -5.0782323 -9.556195 2.7876053 2.1107183 2.6972957 -7.7431965 -4.5651 -11.972574 -1.5278338 1.802944 -2.0405645 -5.1919446 -3.58772 4.2760677 2.581459 0.84202904 -6.843016 13.453966 4.0561934 2.1191194 3.0093982 1.0529171 -0.012812994 -5.972874 9.535804 -11.084223 -2.7611141 -8.372046 -1.9716859 -17.14327 -10.200211 3.9152253 -5.114492 11.483893 5.005481 5.3980975 5.873525 0.52553153 -3.6417196 -5.173515 6.5295877 12.084648 4.268994 5.6426086 2.6244967 7.5069103 7.320524 -2.0391865 -21.226974 9.241079 -13.027675 1.2173636 11.478485 -5.5954924 0.685175 -1.324561 18.541641 10.816434 11.765388 6.868794 11.74263 1.8952019 -0.66882014 -11.181189 5.115651 6.1966844 3.6192675 3.7335806	8-methylmenaquinol-6 is a polyprenylhydroquinone that is menaquinol-6 in which the hydrogen at position 8 on the naphthoquinone ring has been replaced by a methyl group. It has a role as a bacterial metabolite. It is a naphthohydroquinone and a polyprenylhydroquinone.
25202292	12.356418 18.42191 6.5417047 -2.3102913 1.295066 -22.575466 2.3183358 13.223252 10.1616535 7.7819715 13.317586 -5.2225704 -9.176962 8.454627 1.5783232 -8.608649 1.0953312 -1.6190792 -18.489433 11.677407 -18.768166 -16.06143 -16.559227 -3.7560625 -16.337656 3.3618724 0.019734185 7.581546 -5.3948402 -5.870287 -5.152069 -2.4923046 0.44931924 6.9711566 18.127733 3.0825968 4.0579114 11.464674 -4.121088 -0.095541015 -15.330737 2.5304198 -5.529284 -8.786522 -8.75691 7.156648 7.58899 -2.5185535 -6.7439976 -0.18105263 23.017555 -6.797377 14.050706 4.8444757 18.76692 -5.27936 -1.6850424 -1.6080644 -16.852602 -6.8837485 10.240533 -8.013413 2.4301972 9.132726 2.861662 4.708881 5.9835987 1.0959461 6.9090266 -6.9888463 1.1208285 6.699106 -16.52733 3.7824519 -0.83213127 -0.55066913 -20.94981 5.349461 2.726029 1.9186336 -4.1149764 -13.464751 -4.9846134 -6.1770325 -2.1162965 -0.76751775 16.46772 9.60914 10.502312 0.21066605 -2.81917 0.05340545 1.7228017 -3.4391632 -11.964302 2.6665497 21.20517 -3.418263 9.054794 -0.8936634 14.523601 7.026607 -11.403416 -4.4957366 -5.740498 -5.7748494 0.19789732 -6.3604927 11.020808 10.656791 -16.467764 -3.4416533 -0.5574087 3.9332473 18.716513 3.6505523 -2.8878682 -7.808637 12.899144 3.0279584 18.243473 -1.4735239 -27.572105 1.4266472 6.1024475 -17.798819 17.578922 13.857827 -1.6437945 12.189066 5.4482646 3.2337196 -12.106082 12.243701 18.049438 5.0299897 19.43249 -4.654188 15.129547 9.545054 1.6574183 -1.1508933 -3.3213573 7.762289 19.91582 -11.52332 2.5431437 22.076586 -9.591561 2.3178387 13.221878 7.0807014 -17.096846 -9.820934 2.7367635 7.917538 16.805897 15.196278 14.359502 -2.1312644 -9.093955 8.863481 -15.947992 -1.9970818 5.631686 -11.434231 18.592196 3.1064394 -21.496656 -0.3559379 13.859857 16.75171 7.72033 -6.1289964 -2.717085 -5.4705863 15.926447 8.855031 16.33089 -2.154206 -8.180766 6.4861813 -8.338532 -5.776909 -1.9621582 -4.8254485 5.2054667 -3.8434453 5.04079 -1.0354116 3.8256423 15.800584 5.8816304 2.792665 -10.445625 0.84127516 6.690914 -2.2570002 -12.349221 -0.9176822 -13.617995 -7.2260547 11.7905445 16.696291 10.245083 8.470049 -0.06252229 6.167303 12.759032 17.82275 -1.2356712 -4.5225244 -7.7262383 1.0398453 -8.467821 -0.5979467 1.1099073 4.43967 15.588584 1.4278147 -8.568312 -8.409862 -3.396663 7.771481 -3.7804494 -16.136297 -1.3102522 -1.897813 -0.5816815 -2.2117405 -3.1503112 11.231376 0.80160403 0.9888639 0.69257736 -3.654858 15.928426 -10.7502775 -3.2834764 -3.6292794 5.2876368 1.9525974 0.7239061 -8.235377 16.556055 -0.5242225 -2.5528116 1.5104294 5.8110743 -3.9808342 3.2826233 -1.1926055 1.5539347 1.1399487 3.3197837 8.125365 -3.0454316 -14.191206 -1.677356 2.6537251 -0.73138213 -0.2814446 5.5177126 -4.574006 9.449488 -5.3454556 -2.1998162 0.2194195 5.228691 -4.624314 0.8251137 9.779534 12.138115 -11.594972 17.68007 9.144467 2.639924 -20.146225 2.1024394 8.321972 13.197543 -12.62328 -12.462028 -2.0973744 8.133135 -12.108414 2.7640119 -10.26237 -0.25620386 -2.6699586 9.076806 -0.2741956 8.199821 -5.841103 4.6485157 -7.483781 -11.517382 6.7616496 8.199392 7.4498916	5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate(11-) is fully deprotonated form of 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate; major species at pH 7.3 It is an inositol phosphate oxoanion and a myo-inositol polyphosphate. It is a conjugate base of a 5-diphospho-myo-inositol 1,3,4,6-tetrakisphosphate.
526668	2.3883023 4.6314874 -0.2404227 -2.1126246 -0.92944133 -3.6063197 -6.066368 0.9499591 -3.4537656 4.3350554 4.463042 -1.6390178 2.1199062 2.8166146 2.8075142 -1.1151158 4.0407534 0.15802643 -5.1449723 4.5352817 -3.6153948 -3.1251342 -2.9299521 -3.2517543 -1.867775 -0.93070567 -0.97347564 4.646396 -1.5683782 -5.6794004 -0.24239463 -2.0852304 0.06706545 3.981599 2.9715462 1.0296918 1.3997638 4.4445024 0.49761796 0.45795673 -3.4356596 3.8669667 5.5823064 -3.1326425 -0.6396226 -2.8705602 2.941632 -1.661562 -2.5134118 2.7642992 7.15056 -2.217154 2.2816007 1.1412816 -0.2327194 1.4173473 -0.84723544 -0.5075001 -3.858357 0.2902143 2.7232664 -1.7069825 -0.40392512 7.083424 -0.96645194 2.2097826 -1.5541817 0.5444357 -0.030643448 1.400465 -2.5156474 2.9578235 -4.101761 0.12699607 0.36663944 -0.6793318 -1.6590207 6.0582533 2.1352024 5.3121862 -0.74055094 -1.498856 1.0083777 4.215461 -0.24490654 -4.3478117 1.9618491 -3.0277352 8.083265 -0.995646 1.3846537 -2.354408 -1.4965616 3.6720452 0.057998024 2.764571 -0.7926045 -0.33040076 -3.978029 -0.67948306 -0.9537655 -3.314285 -3.6481209 -0.80117846 2.4059849 0.89538157 0.97247285 -6.675677 -1.5625108 3.769736 -1.3375098 -2.3592875 -3.3312998 -0.87454885 5.4091086 -2.927796 2.288339 1.3219608 2.171525 3.075689 0.5311791 -0.26040632 -3.4122016 -1.3852872 7.5249476 -7.430121 5.6378856 3.114662 2.0898018 4.392565 4.389244 1.5334457 -7.3806896 4.631921 5.8185935 3.1078293 -1.4593675 -1.4277452 3.0098627 4.231033 -1.2698929 0.5010793 -0.14930812 1.9602135 6.053026 -5.5528917 -2.3570483 2.6136448 -3.6820242 2.4399981 2.7593353 -2.4700422 -7.22306 2.6146605 -0.14040163 -0.1679699 2.8289592 1.7032037 3.5258307 -5.404391 -3.3840656 -1.3405647 -4.9190855 -2.0837953 1.1684781 -1.2289929 8.635143 4.3220015 -6.0764923 -1.8543055 0.8836848 2.0399373 3.169211 1.1825395 1.6501833 -2.405503 2.9949014 2.3552632 -4.9245687 -0.82788974 3.0259955 1.5730636 -4.3735814 0.30308637 4.128675 -0.20878649 -6.2254195 2.761331 -2.1283903 0.71871203 5.677677 0.76578444 -0.45708603 -2.4455712 -1.2613337 -2.2554483 5.1797743 0.45626524 0.4551521 1.7017621 1.0188671 -5.07055 2.2697136 4.757304 0.60013837 0.83643985 2.8387856 -0.48986417 3.1486568 5.0037403 -1.4427218 3.0037613 0.931188 -1.5037512 3.6705303 2.1103306 -3.5013354 -0.5577538 1.3880477 -1.043044 3.344979 -4.8431845 -3.5660627 -1.9739566 -5.907323 -1.6349757 1.4938769 -0.23540932 0.89574593 0.6077023 1.6938264 4.9799123 2.036468 -3.254831 -0.07108003 2.0462852 -0.55305374 0.24990122 -0.9624082 -3.0928383 0.03796575 -2.308898 -2.0543084 0.6545775 -3.6500003 -3.6387596 1.3756909 0.10007853 -5.102342 -0.37669966 1.229319 3.697979 3.1378136 -1.1891812 -0.20792471 1.8547889 3.2327976 -4.1204796 0.99056 -3.5669696 -3.7288322 0.37234855 -6.3577185 -0.74505115 -3.8538947 -2.9574568 -1.4991629 -0.66731167 2.6612499 2.4694366 1.6632086 -1.6939305 0.5563173 5.952773 6.077392 -4.1515474 0.75515616 3.2408404 -0.30147767 -1.1033539 -6.0609436 -5.0628614 -4.2993846 4.860652 3.1049342 -1.7791291 1.5762894 -0.8869891 2.6382856 0.5758688 3.3504307 0.42022508 7.5195017 -0.66538966 0.5286582 -5.885469 1.2968439 -1.3950791 -0.49999535 4.9010577	Ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate is an amino acid ester that is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by phenyl and methylamino groups, respectively. It is a secondary amino compound, an ethyl ester and a beta-amino acid ester.
10942192	-2.5320044 19.22347 2.9067001 -13.555444 1.0150702 -37.477573 3.458102 12.78699 8.808003 2.8464067 10.619574 -18.495514 -5.5259743 5.6969647 -1.1001999 -9.68059 3.3141143 -6.2545905 -38.067463 21.207266 -23.273594 -24.098196 -18.284597 -18.427826 -16.49458 3.1345334 9.175903 16.593887 -7.8051977 -20.131683 2.679939 -8.338204 4.976676 22.437553 24.124166 11.813795 -1.0593611 17.963879 -0.35285944 12.192482 -11.585452 6.1963 -7.628419 -6.4235873 -25.92283 -2.2433333 3.242312 10.005217 -3.821531 24.587152 23.398794 0.7491082 9.62316 12.854652 24.96438 -6.56228 4.5733995 6.1665792 -8.218816 -9.194034 1.8386847 -12.414604 18.289711 17.416786 -17.661203 10.319427 13.88332 9.710785 6.295316 -3.52985 3.1559055 16.552505 -28.220114 6.6694255 -9.352724 -4.251436 -28.61907 11.052305 3.9384975 17.166643 -22.927782 -17.156973 -8.250028 13.618479 9.28044 -11.110588 10.5220375 14.558918 22.05731 -6.117878 -5.530696 -0.8470154 1.0382205 14.547677 -7.495601 1.1443055 14.092312 -1.8504674 -3.716681 2.5433414 12.869177 7.4108224 -22.371809 -8.470331 5.364497 -5.625716 -5.238381 -2.2168393 0.12617168 22.589554 -21.481684 -9.155975 -12.146462 2.176565 17.18395 -10.339164 0.106347844 11.709003 14.696494 18.686964 17.63766 1.0391325 -26.205814 -5.247316 16.133028 -32.20966 40.26924 28.283411 -9.370626 19.05049 21.385614 6.1406856 -28.41267 30.620329 35.912476 -0.9836839 4.648278 -1.9044405 40.255997 16.433355 -5.4093986 -7.6784487 5.728367 17.625114 40.400955 -28.182217 -9.561417 31.019564 -26.080948 0.7799042 16.070494 1.7203635 -27.102829 8.339712 -2.0523527 5.4610524 31.089777 18.773195 31.673023 -14.023474 -31.401518 0.6393502 -24.829681 -13.679988 8.77869 -18.646261 48.7245 15.579698 -23.033554 -1.4132671 5.8918414 20.51713 14.513626 -1.9958965 -4.268118 -11.165694 38.43884 27.201036 -17.427956 -19.21133 2.456396 -2.1831388 -16.670801 7.7085476 16.11957 2.4450934 -2.6633961 -3.4062672 8.921839 5.785652 23.603626 18.048405 9.085044 -6.982762 -5.48643 7.853173 9.813883 3.7579465 -0.1828473 -1.4115057 -13.720405 -11.413727 12.426378 24.910685 5.397358 -0.39071828 9.526809 3.4809563 11.117741 16.60661 6.318616 -3.3350813 -5.9201446 -2.0249448 -0.39708796 14.9597225 -14.798825 3.1122448 14.982181 -3.1673582 -4.5016527 -1.2797709 -13.174913 12.702258 -22.198637 -9.3505 -14.836015 7.5214424 -7.9901657 9.441087 2.0570185 10.675799 -14.686971 -3.2341123 0.54816747 2.8933873 20.665043 -1.5360762 -14.967795 -3.2380881 5.9488535 -0.21302609 -3.463978 -6.446052 14.816286 -6.5680437 0.15316197 -9.488975 -10.76843 1.6784443 20.639513 10.3689375 -1.4539139 10.278542 -2.5591755 9.297495 11.425275 -21.357086 -1.5909444 3.4216976 -2.6935234 -14.430369 -4.415662 -0.8052289 5.814831 -3.1689208 11.494894 9.843596 17.140789 -10.931476 -0.08561587 1.3129953 9.822616 4.003717 29.355747 11.526031 -2.637894 -9.01644 -0.49735883 4.673721 -8.21182 -4.767057 -3.589303 7.124749 21.161877 -10.782982 -3.4566195 -4.4310193 16.234367 -1.9037392 22.172487 -12.020128 28.435822 -14.1756935 -0.70609224 -26.39948 -6.2736454 -1.5101584 14.617646 11.003175	UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine is uDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-).
2744041	0.70188594 7.361266 -5.4907312 -5.4552345 1.8205932 -4.0614614 -6.834091 3.0312533 -5.8131785 1.267104 4.4224725 -4.1249137 3.6643193 6.6416683 2.5542533 -3.073319 1.7342839 1.028399 -8.207513 5.108552 -4.289326 -2.7706277 0.72541803 -5.756374 -0.71440595 -0.6169654 -0.6245338 5.1962934 -2.228966 -5.51851 -1.2903626 1.0518056 4.064173 6.0613966 0.15871173 6.391431 2.4022446 1.0649246 0.45159853 -0.07967393 -2.4949546 2.0759454 2.857134 -2.8913639 -3.0763366 -1.8242626 9.8494835 -7.5463133 -1.8463846 0.39978915 5.9939523 1.7860287 5.208032 3.5987575 -0.9983407 0.7791498 -0.8382305 -3.8539684 -5.0378094 -1.5175259 1.0963095 -0.48988128 1.4827592 3.1094158 -4.274653 4.1102552 -0.5779856 2.1108594 -3.5608788 1.6357615 1.8985299 5.2582645 -5.356799 -2.2278013 -4.6830015 -0.9010647 -5.879955 3.8940654 8.090902 7.858042 0.62257415 -4.8270855 0.84969074 2.0446088 -1.7018137 0.23629439 0.6029987 0.54095006 8.926363 -2.150285 -5.887527 -7.3544345 -2.0176468 4.578588 0.7897997 3.3260522 1.1461545 -0.6103807 -6.400543 1.9004283 0.0839789 -7.5968575 -5.890947 -3.2092543 2.999523 -0.5344093 -1.1872257 -4.377308 0.6635713 3.619484 -4.817291 -4.6405473 -6.6663804 -4.303687 2.9071167 -3.5210075 5.1238523 2.7899575 -2.2891228 7.0638723 3.2320147 -6.5419364 -3.5571928 -0.8980668 8.719217 -6.2726607 8.530691 4.2343135 0.10997249 3.3788955 5.9818687 -0.5957105 -9.815721 3.9126017 7.920083 0.6876679 -2.6942205 -5.6404276 1.9384959 5.025531 -2.1359198 -0.31460157 -0.22371714 2.4822776 9.20789 -8.065614 -3.8344827 4.941394 -8.6471815 1.0086719 8.6533375 -5.5029125 -7.908104 2.393649 -1.2236224 -3.8960009 3.8233867 -0.23263898 -0.5858298 -9.767367 0.32539454 -1.5879866 -9.29939 -1.6730299 3.6250415 -5.611489 11.659549 5.299925 -0.8615542 -3.644034 -2.007893 -2.8741431 7.9587183 -0.43103772 4.9423966 -4.9058247 4.958015 0.2240103 -6.0447783 0.5252202 8.563105 -0.047113888 -3.0095065 -1.9366827 4.630396 1.2460606 -7.527852 4.0946913 -3.2487502 -1.3176081 12.633832 -2.0503967 0.6722067 -3.214762 -4.1569037 -4.723069 2.2368836 -2.1352317 -1.320789 -3.0719497 3.275981 -11.741787 3.2249172 2.3409426 -0.2926942 2.4934323 0.30559266 -2.345645 7.34149 2.577837 -0.9592206 9.646913 4.1883683 5.411388 7.1019945 3.8747013 -3.8631532 3.6347034 -2.5008461 -1.271923 4.6806316 -9.61515 -7.3253837 -4.274366 -6.5924377 0.9324877 8.250253 -6.146517 1.9238056 -3.5812936 1.6735884 9.093955 2.371745 -4.599186 -1.6517833 1.8698534 -3.514812 0.965256 2.8134253 0.42642605 2.3542094 -7.0107484 -3.126273 0.66144645 -2.355087 -1.0254788 5.9999504 0.50878876 -4.2782073 3.304986 1.7755429 7.298565 5.39212 -1.4153736 -6.3837423 -0.025932476 5.7951574 -0.68664664 2.5361116 -8.516501 -1.1163471 -1.8552359 -6.4203577 5.615679 -5.6227694 -0.9006475 -1.8005053 3.6269362 0.99134594 5.0659466 0.93460214 0.57466114 3.6010914 7.277953 9.066449 -8.7191515 3.5686047 7.1179123 -0.53801286 0.18769331 -7.2904553 -6.225817 -2.9093401 7.7440357 1.9586563 -0.89208466 5.038603 -0.34096462 1.6661353 -3.152678 3.3765402 -0.07628693 4.698291 -3.1913369 2.075807 -5.312548 0.80670726 5.2131925 0.038610876 0.6749428	1-(4-chlorophenyl)-3-[4-methyl-2-(thiophen-2-yl)-1,3-thiazol-5-yl]urea is an member of the class of phenylureas that is urea having 4-chlorophenyl and 4-methyl-2-(thiophen-2-yl)-1,3-thiazol-5-yl groups attached at positions 1 and 3 respectively. It is a member of thiophenes, a member of 1,3-thiazoles, a member of monochlorobenzenes and a member of phenylureas.
18631368	6.444995 9.817879 4.5502677 -12.677195 7.9271975 -10.924887 -4.8209834 11.775989 -8.786936 6.482476 13.836252 -15.688873 3.0350227 -2.6227033 -2.8921928 -9.679147 -4.020335 10.861195 -21.341835 -0.31365025 -10.873649 -9.173071 -0.29692483 -22.515554 -8.088865 14.865073 -1.0751513 18.127487 -12.2262125 -13.138485 1.0395727 -10.637361 -3.3768208 10.615824 14.331002 11.902853 -9.40962 30.354368 -3.2778015 13.302327 -7.246072 -15.448446 -3.61392 -7.3585167 -21.769663 0.43717182 -1.4394265 4.6341934 -0.90579545 9.396449 17.001047 4.6980004 12.834682 8.355882 12.901033 -15.617564 3.2439375 -3.9608774 -2.3039122 -7.680219 -2.9194322 -21.429668 4.182487 23.953945 10.666228 2.9729652 -0.07896623 -4.2780447 9.782071 -4.54881 -1.5748626 -1.2827214 -11.073831 13.286274 -3.054486 2.5265877 -7.280575 11.411617 2.8124132 5.9314466 -12.494543 -3.6055346 -0.60241836 11.873614 3.2313387 -0.40699375 10.279346 8.774657 24.823317 -10.764654 2.5264418 12.296876 12.5912485 -3.149554 -1.8187627 -0.22884607 8.647671 -1.5692589 13.075012 14.833592 12.014561 9.945933 -8.150154 -0.9887892 -21.565926 8.348809 4.4748745 -2.6304047 8.318113 21.685375 -11.282263 8.650787 -18.14505 -2.5854206 6.69926 4.842087 -3.4693651 6.34994 11.817608 16.223711 24.529036 5.354245 -16.681828 -0.90181136 7.9752803 -34.993736 18.802034 24.249424 4.6093216 15.859148 22.245806 -14.219057 -9.56438 9.919433 14.9398575 -1.458777 10.725054 6.569668 28.065628 1.0273466 -13.704002 2.9421089 -0.48010638 8.768341 25.085375 -29.70774 -6.94223 24.549047 -17.263638 3.217042 9.078359 1.2807779 -17.165405 4.1289854 -11.539439 9.859591 11.7467785 23.143555 31.465117 -2.2969394 -19.515808 6.8667 -14.388965 -15.39167 16.944256 -0.27896622 12.616287 20.280907 -11.137744 15.809994 13.452108 20.853178 -1.9473193 3.1446114 -4.948879 -2.4308443 31.945023 10.1792965 -22.25679 -25.8503 3.011805 3.991123 -10.589298 -1.9580064 14.3114195 8.89905 -6.394959 3.6969419 8.8807955 16.361427 7.99516 28.310926 -4.484568 -2.2341738 -1.7725 0.48228288 2.0194356 14.28769 7.872316 3.6747372 -16.865604 -3.523861 7.0287867 7.648933 6.4521523 -11.5618 1.9690928 0.6951717 1.8789558 4.876226 -10.192547 -3.5607908 8.301097 -16.877285 -2.7543728 0.58740246 -12.72373 -0.13047574 21.3105 -5.7441993 -7.1517086 11.497541 -11.705813 8.141893 -35.010918 1.0131744 -10.813767 0.32246053 -10.469014 12.84141 3.7336478 7.2657166 -11.565484 -12.145746 4.003578 2.1877453 24.706594 -0.3954912 -10.45184 1.9499912 -0.9693169 -4.023532 7.760124 -7.2569027 8.172445 5.293757 4.7751036 -3.5985105 -5.5737023 13.6770115 9.427617 0.921306 -0.51503664 1.5700158 2.7586253 -3.8977997 10.439431 -15.721747 -12.659877 -9.379885 5.7141643 -11.509919 -0.22186482 -11.234855 16.596716 -1.2073754 0.29392734 -13.175511 14.5861845 -7.107157 -11.072156 -5.7253747 7.3048463 4.1582217 5.697236 23.123934 -7.9251533 -12.592476 13.906028 -8.170413 -6.5862865 -5.1862845 -8.938225 -4.229893 16.885601 7.2256975 6.351515 -4.5870275 10.8741 7.964494 18.990068 6.8072515 12.877827 -2.9698405 10.8135395 -16.047188 5.685801 2.8735747 9.248255 12.367142	1-stearoyl-2-palmitoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:0 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and palmitoyl respectively. It is a phosphatidylcholine 34:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.
25796113	-0.0003503263 6.8923883 3.0952082 -2.9005475 -0.49545008 -13.7976 -3.7473364 1.324939 2.1608129 3.8360507 5.422037 -5.236887 -2.4804716 6.009885 4.2178073 -3.3210988 3.783944 -2.9118366 -15.363562 7.7589045 -4.802445 -7.8497415 -4.91244 -7.0900187 -5.3421907 1.1521783 2.3381891 7.43931 -0.6243324 -5.2345786 -0.66885525 -2.015328 2.5976725 4.659883 9.588715 2.264339 0.55950713 5.597867 1.7577702 1.4563384 -6.540138 1.6432481 0.008586563 -1.4879282 -1.4662459 0.35157496 2.5190036 0.4778597 -1.3513473 7.9980145 7.3658495 -0.78505075 4.553658 1.5945846 5.0725427 -0.16450559 -3.293951 2.0704114 -3.152749 -0.84824353 1.1117222 -2.1020794 -1.0219076 2.9612632 -2.5009925 1.3871069 0.91251 1.4692214 -0.14728628 -4.678223 1.9454104 3.7064333 -5.7015285 1.6260529 -1.6424639 -4.0659447 -10.471605 8.37229 1.9015133 4.5020595 -2.475499 -5.8570085 -1.9761131 1.1762806 1.186869 -1.5497005 1.4463319 -0.09295124 5.3439846 -2.5033164 -0.6916318 -3.143094 0.3818749 1.599018 -0.26101685 -2.2354798 3.4702332 0.98092204 -4.0613546 -1.4289739 3.9551947 -2.623767 -7.6984906 -1.408961 3.9496076 3.2319953 0.2299855 -2.05853 2.930629 1.5355622 -3.2483726 0.58557105 -1.1871793 -3.7876196 9.849106 -5.4438953 -1.2175409 3.711829 5.3183303 6.1703534 6.9229283 -0.48479906 -5.850405 -2.7036235 5.9318695 -12.574096 8.535481 6.3738875 -6.142607 3.4131148 1.3975017 0.63618696 -8.912336 6.657093 11.906612 4.565127 2.2726967 -5.506449 7.6245685 8.431849 -3.6626923 0.91733384 2.1758187 3.9802463 14.264775 -7.5081515 -4.6523085 7.5304127 -6.3634458 1.548291 7.4909105 -0.9184854 -9.501073 1.6018016 -0.50198823 3.0222788 7.8331347 3.5158062 9.651917 -5.5590115 -9.266183 1.8213816 -3.4164984 -2.2976072 6.125656 -2.4939978 15.854592 6.0094285 -5.3557353 -0.86650383 2.764703 6.0477834 5.5757623 -1.265739 0.3119447 0.026405588 7.4092374 4.7736616 -3.1479828 -0.8862023 -0.27378672 -0.29730898 -8.41955 -1.1423523 1.6631876 -2.6058958 -2.761864 -2.6220622 -0.7729491 -0.35242587 6.6194944 2.7920003 1.6078312 2.285375 -2.3116915 4.113843 4.2023287 -0.12800896 1.1181531 0.37036017 0.9507257 -3.6092343 3.53598 7.04983 2.254275 -0.87750626 -0.62996495 -1.6044388 3.5234194 4.158542 -0.19334929 2.3573346 -1.8898368 -1.6712879 1.4433647 2.6014526 -2.0845213 -0.43711835 2.3839808 -4.003963 0.7405789 -2.32628 -4.3276043 3.5898075 -4.6267533 -3.3620696 -1.0977857 0.47093633 2.6441658 0.46413633 1.2628337 5.614492 2.1407113 -0.27393907 -2.6918452 -1.8677415 3.6879914 -1.4830917 -6.42061 -3.1780453 -1.7568656 -3.7393086 -2.1578379 -1.2135978 4.456814 0.9673876 0.62468797 -1.9030553 -3.1061804 1.2824441 2.5344632 5.1454372 -1.7304397 1.667985 1.4219321 2.7587695 2.8299794 -8.2868 -2.8664653 -2.3912337 -3.281116 -4.9153 -1.5096762 0.28581968 -2.8464193 -1.191561 3.400229 2.2233963 4.500247 0.69575596 0.9483819 -0.71474856 2.1975894 5.399177 8.956673 5.721758 2.0418768 -0.07599832 2.3819032 1.3561667 -3.9646266 -3.097014 -2.5519485 2.0252845 5.3571463 -3.7974992 0.61551464 -2.8786166 7.1833515 2.7161767 3.0771866 -0.4759453 9.267929 -1.5376726 2.8588243 -6.8812184 -0.45299688 -1.0729822 5.2420845 4.246175	2-(beta-D-glucosyloxy)-cis-cinnamate is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-(beta-D-glucosyl)oxy-cis-cinnamic acid; major species ar pH 7.3. It is a conjugate base of a 2-(beta-D-glucosyloxy)-cis-cinnamic acid.
5288642	0.78192765 6.4831853 2.264718 -0.675009 -0.12897143 -11.786135 1.3625941 1.0135851 6.2296104 2.5339901 0.94320375 -3.5127175 -5.984542 5.3311577 1.7340792 -0.9481199 2.650434 -3.6911523 -12.38604 5.8812246 -5.186362 -8.813559 -5.8212605 -2.0825546 -6.497511 2.298836 1.2760483 2.5607522 0.74568456 -2.9094627 -0.5498027 -0.62016934 1.8356717 4.783417 10.081439 0.6018133 -0.6086441 4.615651 0.5199667 0.7207097 -7.479778 0.7139346 -1.9578115 -0.96849656 -3.0741038 2.2527976 1.1126714 2.3272164 -2.1066716 8.238074 6.510218 -1.619774 5.8102865 0.12494493 8.882829 -0.19208413 -1.857933 3.6742694 -3.6302624 -1.7141943 4.028795 -4.531058 1.2570262 3.0142915 -2.2550902 0.9490695 1.9184359 2.5313165 -0.8240026 -4.8911643 0.74614894 3.122968 -5.8001175 1.6392179 0.40282893 -2.4551086 -8.801341 5.118139 0.17921947 0.7213369 -3.1373718 -6.119823 -2.92858 0.14918101 0.91252905 -0.5927615 6.576756 1.9583017 3.8818917 -0.942255 -0.59041154 -1.5121199 -0.18868412 0.27160037 -1.6276547 -0.43123606 7.1021786 1.5101466 1.1366669 -1.9190199 5.5968513 0.85415477 -7.1742005 -1.0091633 3.5172546 0.033753023 -0.3081654 1.1809824 2.781129 1.9988419 -5.8291264 1.4425994 2.5107212 -0.29273266 8.297463 -3.5612757 -1.3253073 1.2276865 5.874036 3.2484083 6.3654838 -0.0030373484 -9.196922 -1.4068418 1.7634752 -8.590089 7.7256174 5.4239335 -6.059964 5.099194 0.35954306 2.7295208 -5.669986 5.936696 11.434783 2.3107526 5.5249443 -3.194944 7.9300056 6.2898474 -2.323344 0.5940326 1.3833578 1.7361704 10.921924 -3.3414738 -3.2400596 8.260389 -5.82291 1.3953124 6.3344555 2.3002634 -6.741971 -0.12707013 0.6554496 3.189567 10.215906 4.8261228 8.825624 -2.6920383 -7.603425 2.8132517 -4.7283764 -0.44499755 2.3115447 -2.960374 13.428955 2.5417964 -6.787984 -0.6051569 5.357536 7.0967984 4.1944256 -1.389815 -0.53663695 0.45999175 5.568667 5.390899 1.723841 0.39397484 -5.556826 1.0406895 -5.3409486 -1.036169 -0.27162397 -3.2494779 3.2395852 -4.043138 1.26964 -0.8414044 3.4898598 4.863318 2.2432237 2.3813615 -1.5971607 3.3456826 1.9681238 0.769211 -1.8211229 -0.18781805 -0.99085593 -1.1985356 4.117661 6.592934 3.1201472 1.6977015 -0.7334173 1.698738 3.3031957 6.2247224 1.3281882 -0.33576965 -4.2188253 -0.19514528 -2.9706397 2.3314595 -0.9769975 1.6866453 4.48341 -2.6290271 -1.9071133 -3.1729841 -0.4188818 4.8170085 -1.0010958 -7.1694818 -3.289809 0.29926515 2.1003127 -0.16975418 0.4943619 2.3282635 0.89304185 2.3211107 -1.4306132 -0.56749177 6.6086636 -1.7868513 -3.9889314 -2.4140618 -1.6301713 -0.9661823 -1.4540788 -1.0990033 6.3186717 1.023233 -0.83716416 -1.802841 0.4692968 -2.084365 1.7715361 0.6966522 -2.7630045 3.474589 3.9384437 5.075755 -0.76033485 -7.435966 -2.4990451 2.6444945 -3.1967132 -1.3430182 1.969592 0.076123685 1.9363931 -1.274237 2.9835346 0.99780625 3.8513052 -0.9181022 0.16900675 2.199173 1.7449577 -1.2757545 8.024914 7.339844 0.054175694 -5.8916893 2.889698 3.1523292 3.089491 -3.7722735 -1.3975543 -1.2137386 4.826852 -5.0117416 -1.7373884 -3.9414792 3.4245863 1.4568168 2.1183038 -2.4561794 7.983766 -1.3185706 1.220157 -6.435494 -2.0110245 -0.71789294 5.176512 2.1629217	1D-myo-inositol 1-phosphate(2-) is an organophosphate oxoanion that is the dianion of 1D-myo-inositol 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an inositol phosphate oxoanion, a myo-inositol phosphate(2-) and a monosaccharide 1-phosphate(2-). It is a conjugate base of a 1D-myo-inositol 1-phosphate.
78429	0.24506964 3.689271 -2.094447 -0.8370152 -0.2975617 -2.8076172 -4.6325836 1.310203 -1.2939591 0.8010947 2.6311045 -2.271998 -0.15801269 5.001388 1.0202634 -0.9719941 2.7331293 1.5708953 -3.5947988 2.5593793 -2.242488 -0.9990775 -2.3777997 -2.1457157 -0.39381352 -0.7752883 -1.4427961 4.6111445 0.2856049 -1.606395 0.72079176 -1.3584083 1.5841111 1.5805914 1.3026116 2.105903 1.4695796 1.1220145 -0.6224463 -1.2184107 -2.1500356 0.63367045 2.8415046 -2.0077906 -0.41926366 -3.0397432 3.5683267 -2.6966622 -0.72334707 0.68820506 3.2729125 -0.15152742 1.7614739 1.3344808 -1.9194443 0.62243426 -1.65823 -1.9216284 -1.9937819 0.36660334 0.04159133 -0.23214757 -1.6258605 1.2427757 0.12419793 1.6042466 0.30408865 1.1372299 -0.7010958 1.2253234 -0.15542987 1.0214196 0.7773712 -0.50915617 0.88137704 -1.2813103 -2.108414 5.3573565 3.9957893 3.8451524 0.0823253 -1.8176854 1.3924296 1.7502036 -0.5826297 -2.0949922 1.2442633 -2.964601 5.9339104 -2.2403731 -0.34246108 -3.0979955 -1.8260432 -0.4991663 -1.5172209 0.9925641 -1.0560403 -0.15744203 -2.8360996 -0.3387964 -1.2783407 -3.4106276 -3.2136316 -2.128396 3.1886892 1.1376863 -0.7247194 -2.247648 0.68390703 0.68124163 -1.2444949 -2.1758227 -0.50572664 -0.7974801 4.1885667 -2.0899365 0.4413759 0.19466862 1.6050681 2.8663712 0.4884634 0.33765784 -2.2829685 -0.37490594 4.510623 -3.9655967 2.8898065 2.806874 0.29336905 1.279448 1.8324248 1.0840244 -4.2257643 0.75164443 4.3177285 2.4962845 0.345593 -1.3846045 0.10070488 3.028542 -0.72440636 -0.32915258 0.063990265 2.8653626 2.3221385 -1.6664486 -1.5185809 0.7112879 -2.787194 -0.19269931 3.374097 -3.1065547 -5.358492 0.97874427 -0.55241984 -0.88976395 2.031055 -1.0961807 -0.10570356 -3.6119158 -0.5733167 -0.06700901 -2.8256736 -1.8734074 1.1187396 -1.2858641 4.497701 1.675404 -1.1567813 -2.3424551 -1.292654 -0.62896144 2.8947744 -0.73500925 0.2033016 -1.6806893 0.624309 0.578594 -2.3167162 1.4696316 2.856587 0.32930744 -3.56321 -0.7136316 1.5647751 0.57238173 -2.650172 1.7027277 -0.6545818 0.1335938 3.4026773 -1.0109648 0.6714166 -0.8912991 -3.0446045 -1.5267296 2.8067784 -0.3459115 -0.29900256 0.26019195 1.1873285 -3.9730673 0.9787644 2.1566563 1.5315483 1.6829866 0.48306072 -1.7407978 2.3363454 1.3282471 0.256615 2.805161 1.0413353 -0.010391742 2.4974523 0.46369368 -0.28262252 -0.50583774 -1.6925362 -0.8078006 2.2930136 -4.3732347 -2.9328496 -1.784521 -2.390225 -0.73605585 3.2491295 -1.492953 0.5544074 -2.2681293 0.826186 2.5590534 3.1839721 -0.31522596 -0.43773 0.48801047 -1.3955132 0.97553515 0.051331848 -1.0522459 -1.2325529 -5.0182695 -4.2506223 0.90311354 -0.8119273 -2.34089 2.8246 0.37366575 -3.1828175 -0.24548554 1.8890043 3.6143017 2.917665 -0.5516705 -1.8691204 -0.22707367 2.8864167 -2.082236 -0.041692883 -3.456595 -1.7157711 -1.3675543 -2.3858123 2.0370638 -4.6127415 -2.207825 -1.569834 0.47402236 0.66324204 2.9186015 0.44317722 -0.79899293 0.53540206 4.4526644 5.3134727 -2.7259026 1.3868504 1.6980684 -2.1315608 -1.6587596 -5.758552 -3.8813496 -2.8297124 4.532726 1.8730569 -2.5513763 0.08477697 -1.1609793 2.9903328 0.037452534 0.24333876 0.7146196 3.799699 -1.2254575 1.2340891 -4.0031533 1.2362868 -0.972822 -0.86342263 3.6832824	3,4-dihydroisocoumarin is the simplest member of the class of dihydroisocoumarins that is the 3,4-dihydro derivative of isocoumarin. It derives from an isocoumarin.
25171701	3.434438 12.051097 4.993493 -13.729965 2.0894587 -28.730968 -4.825542 9.991297 0.09072453 10.835877 10.991481 -21.45186 -4.3553557 2.6099064 3.1767297 -12.717452 0.37066078 1.1678543 -38.423195 9.467101 -16.537668 -18.719955 -8.752663 -28.55249 -15.051325 11.726486 4.008926 25.04296 -12.354266 -12.646858 2.4750004 -10.8508835 -1.8172663 19.751497 27.703787 10.086292 -13.900887 33.20047 -2.9695604 11.606436 -11.275999 -11.294633 -1.6311462 -2.1617076 -21.547806 -4.1203427 -4.977619 10.440817 -0.8655075 31.652372 19.679457 3.825632 18.86152 12.433548 19.46 -10.796568 -2.8688717 4.628956 -2.6819656 -8.747519 -0.45904332 -27.1155 1.566289 29.964209 2.6702812 3.5997815 3.4403524 0.91480106 7.989214 -9.098773 0.024327472 0.87697303 -17.030676 14.328022 -4.8001966 -5.8841624 -19.929955 24.02346 2.72696 9.0857 -19.190952 -6.8644896 -2.8426657 17.43559 8.530318 -5.174178 10.767004 6.2562838 30.854092 -12.816774 3.3997345 11.251188 7.486844 1.2944713 0.21840063 -6.204207 12.775611 1.3979896 7.7449384 11.13824 15.223912 7.67834 -21.353745 -1.0478096 -8.737213 14.522566 0.7720299 1.1593999 6.6632924 20.055437 -15.889715 14.784093 -11.112349 -5.759212 13.026102 -8.440634 -5.19623 14.214582 19.083061 27.023634 28.717453 10.130718 -21.011436 -5.7006826 11.408595 -42.304382 29.043003 23.577642 -6.9591274 16.31281 23.301678 -11.645819 -17.871037 23.689432 28.02846 -0.2927189 13.753532 2.8276534 35.631435 10.01401 -21.719757 2.3174164 0.9426856 10.77002 39.100586 -35.31673 -16.713608 31.197924 -24.15505 3.8503604 11.629866 0.38686907 -18.982439 8.972163 -7.3830376 10.729444 24.265863 27.585184 41.96926 -3.7406 -32.954704 6.6751204 -16.590275 -14.061769 15.827702 0.40599212 35.113533 24.25462 -20.185532 10.947879 14.74935 29.429081 2.856911 2.4927866 -9.95678 -1.4817003 35.232224 22.935202 -25.398878 -27.91061 -5.2929215 7.9640694 -17.68828 2.9715977 14.81896 6.0568604 -4.0574594 -3.6079164 13.853697 17.430311 10.18463 29.632252 -2.2327392 4.389089 1.4179779 5.387511 7.117091 12.26828 10.941279 7.004771 -12.167412 -4.987716 13.011463 20.757652 7.577338 -14.101757 1.0875833 1.6044993 2.9114296 11.06005 -7.076333 -6.468836 1.4315239 -21.27884 -3.734723 5.7794847 -13.505815 -4.1057663 18.377441 -10.94341 -10.312245 9.386939 -12.309975 16.50999 -35.75272 -3.7055204 -17.658325 6.4128165 -5.9072948 20.93744 2.138561 8.849872 -6.8966184 -7.3591113 1.842318 2.8448892 30.488558 -1.0593427 -22.266287 -4.150904 -6.967004 -4.360272 7.580445 -6.412047 10.921944 8.919164 6.165487 -12.893719 -12.097991 8.742319 11.546211 1.9194564 -7.657891 7.407922 5.7067037 1.5619125 8.106124 -24.140593 -16.376217 -2.6015406 -3.295633 -15.579048 1.6046635 -9.921762 11.427438 -3.8336844 6.6942563 -5.868574 20.173529 -5.5942492 -8.203007 -11.161276 2.272905 8.393499 15.091725 26.62753 -8.07244 -11.927984 20.607374 -4.904617 -14.442746 -2.5563219 -5.8118324 -0.3783194 25.004425 -1.2186924 -0.9628095 -5.420315 22.25642 13.98943 21.900166 0.9539617 26.016006 -3.0901902 7.3427744 -27.36559 8.029501 -4.2517104 14.954807 13.526567	2-O-palmitoyl-3-O-[(2E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S)-2,4,6-trimethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
51351775	-4.63041 15.387414 9.092576 -0.45337194 1.8820388 -41.24367 4.3886094 -1.0903003 25.332281 8.367677 -1.8149524 -10.914128 -19.81152 14.671461 10.575854 -5.669624 10.758615 -17.194717 -49.421234 23.189684 -11.378208 -30.0608 -22.583073 -10.425679 -19.267494 5.1947827 4.7468085 11.937989 3.457315 -11.780127 4.3766613 -3.0783195 6.7584596 17.892939 35.236374 -0.3188833 -10.240796 20.521957 4.974657 -0.032501303 -23.569023 7.500226 -4.083843 2.8039932 -6.121193 0.8549831 -1.7763178 14.195017 -2.1624794 42.806305 14.280294 -6.1450424 20.128143 2.1492262 30.942768 0.71715826 -8.104841 19.18003 -7.5166564 -4.280699 8.59059 -15.359409 1.4215709 11.275152 -11.922324 -0.9683497 8.120836 8.601683 -2.4699383 -16.379469 1.8051485 9.757202 -18.792587 9.562634 1.1514767 -13.080238 -33.48325 23.65222 -2.9789004 4.4247303 -17.37246 -15.036958 -10.4925585 5.3288913 10.453165 -3.6270869 19.31885 5.69869 15.521428 -7.5925026 -1.9535134 -1.4668322 -0.7975323 5.894177 -2.7304258 -10.714186 17.718712 6.6314507 0.028135091 -7.3967185 19.036564 -1.1483982 -28.055634 -0.87583476 19.141132 8.993187 -1.0294843 4.075083 4.1166587 8.853022 -14.390458 12.948046 9.368557 -4.959611 29.951468 -19.497734 -9.457141 9.837916 21.451385 16.165714 19.82252 6.5513577 -24.59811 -7.580403 12.209307 -39.979736 31.750834 16.098724 -25.48253 16.390978 -0.5441904 8.298816 -23.546707 32.111004 43.974003 9.733451 11.685272 -6.715488 30.276575 27.556734 -17.118063 0.5067911 8.505398 8.267809 45.39611 -14.37155 -16.495401 32.500816 -25.77638 5.1065855 19.480986 8.305715 -19.455956 7.4700766 -0.6653143 13.21608 37.273754 20.345398 39.666527 -8.878832 -36.708416 2.3979933 -17.17273 -1.3464859 12.196341 -5.2418184 57.889606 14.862127 -20.738651 -0.21421146 16.237694 22.466751 16.910343 -5.864611 -6.268911 2.3778656 25.831865 24.50364 -5.836851 -2.6838877 -22.301147 4.830155 -20.361048 0.014239967 2.716213 -7.885472 7.6248474 -17.65123 6.387451 -2.81933 13.589406 10.924622 4.588608 13.941856 1.5991793 16.025354 3.1440356 2.2421336 4.088825 4.4661484 2.214941 -2.867098 11.253032 26.784779 11.311758 -2.3709066 -5.7926426 1.0025364 -1.0308083 16.912819 4.7045074 -4.9778357 -16.401503 -8.244054 -11.128833 16.982725 -4.616105 0.91861284 10.45816 -13.730169 -5.025714 -3.2444599 -0.66124606 19.539362 -7.865876 -20.38372 -20.03235 5.3688264 10.268397 8.779815 0.9403203 4.9961185 6.412734 4.0734553 -5.508646 2.4143896 23.454563 -1.3262454 -27.950556 -12.528313 -7.651084 -4.2451687 -1.7791958 -3.9862409 17.85078 5.412657 2.774579 -14.895093 -4.923565 -4.093421 6.6040363 6.909932 -13.490339 11.535597 14.563103 18.08186 -0.3759119 -30.573923 -14.3041115 7.7008743 -15.312573 -12.928819 5.8592405 -1.7374631 4.202791 -9.038927 15.158817 10.274207 19.254509 -3.530717 1.8952122 2.175748 1.9472377 1.3361424 31.523464 30.121046 -2.4342198 -14.212939 14.936401 13.097032 2.3799052 -6.9991837 3.7283733 -0.2819717 20.287128 -18.250793 -12.214688 -9.08864 24.74794 7.4831123 8.773081 -11.596078 35.775192 -2.4635112 9.642959 -29.299728 -4.6334667 -7.946755 16.835958 8.086729	Beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino pentasaccharide having beta-D-galactose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.
5317593	-1.6359664 3.615617 0.36586392 -5.1093907 1.2128345 -7.956608 -6.5300217 3.1520195 -5.124359 3.8856823 7.9367065 -7.9994364 4.5511074 8.787696 5.500577 -2.4647753 4.4603705 3.0355747 -10.1567545 4.45107 -3.7542481 -4.310474 0.5113736 -10.188483 -0.23841833 1.4049401 1.4191827 11.168107 -4.841155 -3.3790388 -1.1563984 -2.755946 2.4859328 3.7497668 2.2313194 5.2907624 1.9679883 4.009813 0.18537548 1.2007886 -1.2909324 0.05388905 1.8951113 -5.8318434 -2.5682323 -2.9617624 6.6558204 -3.5076876 -0.91101754 5.2733006 6.782041 1.7013047 3.0126824 4.2018056 -1.828695 -0.6234712 -4.8688483 -4.211757 -2.3503408 -1.247563 -3.457497 -2.9087133 -2.4031887 4.547707 0.85477585 -0.18052232 -0.1579279 -0.100893624 1.6578774 1.1946229 2.7969477 1.471256 -2.0337374 2.5794787 -2.728365 -2.9567456 -6.5302176 8.357432 6.749251 7.024566 -0.35972655 -4.1222005 0.9126211 0.5787244 0.5784971 -1.3881083 -1.0366927 -2.4020336 9.4481325 -3.895706 -0.6192371 -3.1748676 2.5043085 0.07837191 1.6311893 0.15798992 0.9850263 0.030033395 -5.78929 0.482048 0.574115 -3.912699 -6.923053 -3.9595032 2.3912513 3.4981062 0.23406453 -6.2083964 3.6448426 2.0927181 -4.209668 -3.2205658 -8.094776 -2.6653593 5.902286 -3.4561841 3.4119766 1.4050151 1.7706745 7.219399 5.131722 -0.056023527 -3.7091298 -1.6544049 8.756806 -10.684145 5.2543993 8.689262 -2.3245134 3.0992012 6.091664 -0.67410165 -7.6775455 0.63743246 8.15114 2.8690038 -1.7607361 -2.7127488 7.192482 5.4212976 -3.6499286 0.20878105 -0.11062431 4.311379 10.095557 -11.712063 -2.26661 2.4171565 -7.6426044 2.9410553 7.440351 -4.376265 -12.618419 1.9620979 -3.4272873 2.8365371 4.2033257 2.8655655 4.5757713 -7.5102987 -6.2237353 1.8058069 -0.9716859 -4.808131 8.883184 -2.4702137 9.167192 6.345618 -3.4842267 -1.9164529 0.65075475 3.3493063 5.0396132 0.39615378 1.951278 -2.673726 7.302636 1.0224694 -8.086249 -1.4118845 8.139362 -1.6754787 -8.488678 -2.3343225 6.3221235 -0.087360054 -6.706906 2.0927904 -0.9292256 3.4160664 6.4403324 1.4293596 0.6145901 -2.451686 -4.2946553 1.2916956 4.4941516 0.091823995 1.5725397 -0.91774666 -0.6849625 -7.352352 2.7758746 2.3592584 -0.13451605 -2.1160064 -0.4062621 -1.5136874 6.545325 2.083484 -2.4938755 6.2590065 3.3698342 -3.1148102 4.392948 -0.6257025 -3.690838 1.4013029 2.1072226 -4.095809 2.2950304 -4.5861893 -8.099552 0.44162497 -10.006427 1.8487326 4.539254 -0.84160465 -1.629865 -2.5914142 3.2387357 8.398946 -0.053997263 -4.388309 -2.3152416 0.5823223 0.5605396 -0.5081519 -0.3921739 -2.0452135 -0.24591273 -3.7122703 -1.8681959 -1.1541884 1.1615074 -1.7736974 1.6711302 -0.39261383 -3.668725 4.653665 2.8887308 5.8813686 2.1506586 0.62881225 -3.545666 -2.2109845 4.971683 -5.8068614 -1.4266728 -6.875718 0.17159571 -5.6005263 -5.9591646 2.5761938 -5.40923 0.5180732 0.73579603 0.38118437 2.266773 2.892948 -0.0017369986 -2.284568 0.85395455 8.007567 7.6274776 -0.5580126 2.5031986 5.012908 2.4159513 -0.88436973 -8.934339 -4.8336387 -6.002925 5.096292 6.2405457 -1.53934 5.338957 -1.460943 7.3410053 1.6473373 2.7122605 2.0386574 5.9704385 -1.8203573 2.165391 -3.3783033 2.9295595 -1.8287351 2.2700799 5.4708376	1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one is a diarylheptanoid that is (4E)-4-hepten-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, an enone and a member of guaiacols.
71581247	9.230204 20.269855 7.2054605 -10.8101845 8.106917 -24.588116 -5.2158103 18.805967 2.5051858 14.379258 18.764572 -17.189377 -1.3961806 5.078233 4.223945 -12.992709 3.481132 2.1441681 -33.52724 10.207701 -23.64735 -19.194712 -17.665167 -22.3575 -17.043085 11.894507 4.041015 19.845844 -11.055952 -17.126892 -0.6659727 -5.04013 2.0927508 17.794558 20.887072 10.44673 0.77041626 25.857786 -1.4551208 9.127877 -15.003667 -5.8043385 -3.6072853 -8.91119 -21.747768 0.946806 6.581032 1.1691344 -4.0968614 10.134992 25.275349 0.6440168 16.238802 13.182042 20.434181 -9.523222 4.207707 -3.519152 -8.671643 -12.827758 4.6502466 -17.164661 9.069134 18.772678 1.3341138 -0.6711775 6.5717726 0.47296083 6.580151 0.7277385 -0.07923857 5.513544 -20.822252 10.191508 -2.9509954 2.2196748 -17.688803 9.437516 6.193496 5.7663507 -11.603528 -11.97349 -1.2737682 10.516116 3.5091069 -2.2073607 14.4538 10.120753 20.980951 -11.147337 -2.524632 3.6756225 8.944961 2.0378387 -7.141812 -0.17665839 15.762296 -1.7998415 8.861974 8.032412 12.177426 11.255998 -12.47271 -1.1546197 -8.012464 0.0678723 2.5054514 -1.3683254 9.892975 25.888659 -20.227665 -0.8219333 -15.241714 -3.0136948 15.850967 -0.081899434 -2.8817222 1.3852326 16.86373 17.165586 25.046436 -0.8700135 -28.47423 -1.0547093 13.052621 -29.793327 30.516424 20.179146 -0.073317826 22.987658 18.57975 -4.442768 -18.37405 19.808163 26.723745 0.73788345 11.067378 1.3866028 32.022842 13.903545 -4.2560277 -5.276914 4.1026173 18.570934 31.597523 -29.053677 -7.0586944 31.315416 -25.433283 3.6667628 16.432013 1.6207116 -24.860962 2.7137265 -8.714677 6.6679177 20.38733 25.20417 29.027374 -10.117402 -17.804205 3.7648718 -23.2267 -14.577875 13.355839 -10.948143 28.41218 16.475468 -20.278095 3.1309998 9.340817 16.446619 9.517218 -6.702991 0.13263589 -7.397521 29.586926 11.919837 -5.8239756 -13.156298 2.4607568 0.440795 -8.912126 -2.4145718 15.156516 2.852366 -3.9246984 -2.5007665 6.3131614 4.7733736 15.001544 19.204525 -0.13811497 -2.908069 -8.407764 4.7786956 2.225463 0.63609517 -0.07053012 -0.8752533 -13.170866 -11.592605 12.603543 19.07127 3.2912588 -0.7283673 3.2374353 -2.3361552 12.708968 13.381558 -0.49784496 2.0757613 3.1441202 -1.6897883 -0.68737984 9.752835 -8.564139 6.237275 17.287237 -2.0958943 -4.3014336 -5.2935853 -11.657266 9.224455 -25.715546 -9.385357 -6.0456605 -0.6178881 -2.8752248 2.0179594 -2.2339787 13.635746 -8.868391 -9.005443 1.966583 2.3388195 24.19566 -4.3124886 -3.272047 -2.9310656 7.112914 -2.230675 0.7007629 -8.303008 14.2571 0.9016595 5.482308 -7.415302 -5.3157263 2.9719372 16.463037 6.4758077 5.0999928 0.8393488 -1.8157991 6.616294 7.627154 -22.7961 -8.774585 -7.1344385 0.010922521 -10.829029 -2.8382993 -5.959807 10.191025 -4.2387385 5.14197 -0.6425629 13.907742 -7.621546 -3.298483 3.9586046 15.338943 0.88710755 21.458414 10.398876 -2.9297807 -15.487774 4.6773033 0.9531224 -0.2131119 -8.252674 -10.816036 -1.3910252 17.953436 -6.0646324 0.6558634 -7.932949 10.822891 -1.6354815 21.289488 2.4444537 17.250376 -5.7853117 6.278694 -20.383114 0.26271278 8.683071 8.261797 10.565558	Pentadecanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of pentadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a pentadecanoyl-CoA.
11994820	1.5853688 6.187143 -3.2990704 -3.386953 -4.774455 -5.079264 -5.6195555 1.582103 -2.8751698 3.949586 7.9231853 -6.0175233 2.597256 11.740146 4.7763877 -1.5762581 7.521982 -0.07839219 -12.375869 2.7229414 -2.8525019 -6.0513067 -3.2973702 -5.316234 -4.913076 -0.681357 2.7579467 13.704896 -2.2632875 -2.3836188 0.95385367 -2.2459366 1.901742 4.032119 9.058974 4.849417 2.4205887 1.8551952 -1.3212491 -1.9212323 0.40965658 -0.8323579 1.4490297 -5.095026 -1.8541921 -1.1992508 4.8848615 -2.7528656 0.9446859 5.0174913 6.280183 -1.7104712 5.048827 4.715447 1.0475601 1.8144319 -4.7512116 -1.4963382 -2.0033815 -3.569708 0.75201344 -3.9861746 -0.95794135 6.802516 -2.3660493 0.5665926 3.728228 1.9525135 2.6992521 -1.8883338 3.7384107 2.0908859 -4.238984 -0.602525 -0.1290544 -0.9271573 -6.979551 9.175002 6.941191 3.5786633 -2.9134915 -2.2004902 0.23505019 3.699758 2.0370305 -3.869416 -1.2057489 -5.135169 9.553312 -3.8710806 -0.38073525 -2.2482023 2.2423103 -0.5718536 -0.4009447 3.3957195 0.6563151 0.76574266 -2.7412353 -1.3884158 3.4205754 -7.6109643 -7.8630266 -3.624521 1.7226938 2.6529438 -2.6550987 -0.9683815 2.1018882 0.3336507 -4.7707596 -1.5124995 -5.0522256 -2.5897496 3.0239575 -4.3482075 -2.8944612 2.3101099 4.300119 9.014346 4.837054 1.4199917 1.4383318 0.9611999 6.1291327 -10.664075 7.873554 6.2111015 -4.7681727 4.309269 4.871903 0.24374136 -9.568125 1.660793 8.597784 0.90965307 -0.18938866 0.12625659 8.431231 7.0605793 -2.846132 -1.3146684 -1.4714437 6.7255306 4.3444 -10.733435 -2.4590955 2.1641073 -7.670826 -0.3813969 -0.01739189 -2.4244485 -13.685478 4.427549 1.0648696 -1.5234326 3.8164217 4.933526 4.785008 -5.8601685 -6.998236 3.9251933 -0.26937035 -6.1301174 2.9314888 -1.1341716 5.068673 5.429072 -2.011173 -2.521699 -2.4306083 7.797409 2.761091 -0.9069462 -3.3838181 -0.712051 4.5788755 4.886565 -2.0737545 -0.22289306 1.7728958 -0.54026204 -8.416373 -2.3913321 4.8776946 -1.4114373 -4.3642406 -0.100416176 1.6417404 2.6180363 3.4662342 5.068274 3.1623542 -1.7471364 -0.2808069 1.8795786 5.3765955 -2.5217214 1.3183216 2.364119 3.866444 -2.2199113 2.864073 2.7236772 1.3998691 0.8910568 0.4920701 -4.7043324 4.345527 0.031476 -1.0846055 3.0130687 1.5306257 -5.32566 2.897317 0.14730269 3.5916243 -1.0189207 0.78270566 -1.5759233 2.0349963 -0.55321205 -4.4047546 1.9925642 -5.381816 1.1353174 -0.3231404 -1.3559787 -0.43833452 0.9674598 2.661586 2.1051722 3.1716413 -2.421696 2.2095335 -1.8356569 -0.36764938 -2.0522225 -2.5494049 -6.030409 -2.3380256 -3.713514 -1.7402172 -2.3475306 1.1037457 2.2724783 -1.0486437 1.4802036 -3.376158 2.651355 2.6458483 4.2329187 2.9131646 2.8612304 -0.5679775 -3.2032297 5.5947127 -3.9181387 -0.9355668 -2.9475856 -1.0160704 -5.081465 -5.1619077 -0.8880927 -6.699031 3.1847808 4.45055 1.5668845 3.5108898 2.5623603 0.19219713 -3.2543275 -0.44358295 6.6313863 4.462503 0.62394917 2.9113712 4.5685763 1.6619508 -2.499076 -12.490677 2.1061394 -6.03389 5.349197 5.256335 -3.5954394 -2.5572999 -0.072742745 8.253147 4.0838833 2.2813497 1.2601388 7.360474 -1.6740742 -0.733521 -5.136442 0.802659 -0.39972293 0.8516704 2.6639712	Chaetopyranin is a chromenol that is 3,4-dihydro-2H-chromene substituted by a hydroxy group at position 6, a 3-hydroxybut-1-en-1-yl at position 2, a formyl group at position 5 and a prenyl group at position 7. Isolated from Chaetomium globosum, it exhibits radical scavenging and cytotoxic activity towards several tumour cell lines. It has a role as a radical scavenger and a Chaetomium metabolite. It is a chromenol and an aldehyde.
4631596	-0.013067079 6.007141 -4.116139 -4.2046957 -3.1803339 -8.411739 -5.8340826 1.8395584 -1.0375795 5.0939813 5.6794734 -6.2867374 1.187631 4.3418097 0.070548534 -1.6347446 7.17584 0.35009623 -10.019791 6.836214 -5.5803432 -5.1738644 -5.6664453 -6.0787654 -3.3540118 -1.9484664 2.811915 11.512606 -3.8549712 -8.5681715 -0.28048417 -2.1614208 2.1706681 7.0991545 4.9037848 4.434341 1.7024876 4.835012 -0.5047676 3.9815073 -5.2675214 6.166049 6.744859 -1.7393785 -4.3301883 -3.8202224 5.641337 -2.0323033 -3.9160337 4.261561 9.517202 -0.4045239 3.4926853 3.4370658 1.4834516 0.9140499 -0.87183964 0.5070221 -3.222211 -0.8869935 3.8852658 -2.682895 -0.841696 6.563466 -5.1326175 3.4574625 3.2498493 2.1075866 2.474809 1.9289318 -0.7116752 4.0593615 -5.055208 0.65909946 -0.93711543 -3.2348764 -6.0303087 7.709604 6.1471844 8.554478 -4.267681 -6.508798 0.134088 6.63876 1.658329 -5.680819 2.6649702 -0.058282524 12.114286 -5.6191053 -1.3833122 -2.88814 -1.8426964 6.9120355 -2.4922354 3.6313324 1.9295517 -2.145187 -5.8334002 -0.9872498 -0.13293675 -4.8492665 -9.091451 -2.1154315 4.323108 -0.11874308 -4.275051 -7.792624 -4.4153 9.522817 -4.6044917 -2.824569 -3.667486 -1.4298989 6.720599 -4.982545 3.2876592 3.8479292 2.8793094 7.08506 -0.6706648 -1.7856328 -5.5175724 -3.3584933 8.650174 -8.793237 12.091864 7.5466638 -0.4478699 6.299657 7.036149 2.3824341 -12.096038 6.972907 10.189478 1.7315295 1.2106779 0.23378602 8.832126 7.264948 -1.6833354 -2.3412402 0.10183671 5.2966475 9.446576 -8.165698 -5.383462 8.167132 -5.6988077 0.035024483 4.925166 -2.9913762 -9.953806 2.7636497 1.2524858 -2.3394709 7.376177 3.310868 6.5259843 -5.963364 -9.670533 -0.5117689 -10.370463 -3.5649395 -1.3509158 -7.8568554 16.05249 6.2473745 -8.594049 -3.6180713 -1.0387189 1.1865054 8.367291 0.42938972 0.49762118 -4.749232 6.707053 7.8993707 -6.2818365 1.5230718 4.549218 1.0578486 -7.3224964 1.1291385 4.8532944 -0.06430609 -5.6496115 3.8510702 -0.64585733 1.4421239 11.002328 1.5235438 4.2161703 -4.4369664 -1.8270216 1.0086839 6.828756 1.3963537 1.7025051 1.521788 -1.8756518 -7.5268016 1.3946452 7.0217104 2.1162438 4.2610974 4.750051 -1.8440504 4.2556086 5.891821 2.4386961 2.6224833 1.7347993 -0.41507888 6.0254207 4.069647 -4.846583 -2.0188034 0.25775355 1.0676577 4.758582 -5.5705733 -8.537792 -0.45931605 -7.8144526 -1.6736985 2.3148196 -0.46472687 -2.681735 1.6640615 0.27324384 4.828281 1.308116 -3.2166388 -0.901276 4.353846 0.96332395 1.093234 -2.098421 -4.024514 -0.35572472 -4.733522 -5.4813204 -0.2028817 -2.8647957 -4.887252 3.5546963 2.511 -6.7458644 -1.2240505 7.8308606 5.835017 2.3335295 0.38283223 -5.680127 3.415289 6.115332 -4.951401 1.1942235 -3.923916 -2.7159276 -4.105787 -6.053766 -0.022275489 -7.832719 -2.537952 -0.9289633 0.9696367 4.325882 0.65308183 0.33992594 -2.0872102 0.88056016 9.280246 10.937917 -4.3367796 -1.8777106 1.025756 -2.876844 -2.81142 -12.65508 -5.5814195 -3.1383536 5.040267 3.9192734 -5.9471774 -2.1559954 -0.48038378 7.954073 0.81075025 5.449821 -3.3395503 12.916694 -2.8175342 0.5375219 -10.803937 2.0382323 -0.45950654 2.8471408 7.7015247	{[(1r,7r)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0(2,6)]undec-1-yl]carbamoyloxy}acetic acid is a dicarboximide of bicyclo[2.2.2]octene, in which the nitrogen is substituted by a 4-acetamidophenyl group and one bridgehead is substituted by a 1-(carboxymethoxy)carboxamido group. It has a role as a hapten. It is a carbamate ester, a dicarboximide, a bridged compound and a member of acetamides.
52929222	7.281324 15.996025 4.4466286 -12.1329 0.010566594 -12.164869 -8.969139 8.133173 -12.956488 11.793285 20.124725 -12.622547 7.0281625 -0.98527884 0.13805126 -7.397195 6.192157 13.4283285 -22.582424 3.0794878 -6.020829 -4.6320386 0.06628111 -20.451843 -9.746794 11.154552 1.5863551 21.222853 -11.453845 -11.90813 0.72653514 -9.645614 -5.5491295 9.974266 22.437529 13.042696 -3.886212 23.113092 -1.9810555 10.628377 -0.96996635 -16.26594 -4.431224 -7.351135 -20.048235 3.560869 -1.2264405 5.434617 -4.5742354 9.771853 17.647871 9.494578 13.928323 11.738953 9.218197 -13.865507 -0.8231162 -0.7926376 -1.4940336 -8.946534 -0.97705674 -20.614191 1.1590793 26.9628 8.039685 3.150174 2.0846286 -2.8518338 12.265616 -10.574745 3.8814445 -1.6462064 -12.0328045 8.865382 -3.2501907 5.121391 -7.3972216 16.318264 6.857283 5.317841 -10.198207 -0.7134637 2.6003404 17.116146 3.0893037 -0.69667155 4.4908915 4.351701 24.317648 -16.473534 4.420808 8.246029 15.590636 -4.542445 -3.2615752 -2.229206 5.223677 -0.7377928 10.13011 10.23777 11.249709 6.9675593 -11.911091 -2.7851443 -18.18227 9.142174 2.100781 0.115913644 9.041471 17.901398 -9.957623 4.6525354 -20.226225 -6.073155 0.61415774 3.2698991 -11.492337 10.536813 13.58839 17.444773 26.658096 3.5454056 -4.508494 0.28173208 14.582455 -35.338886 18.844166 26.623775 -3.7609882 20.199162 21.87674 -13.420403 -10.0421505 9.204948 18.948294 -7.0148335 9.086443 3.5409603 26.042973 7.1287804 -9.372207 0.9141544 2.1264033 9.102652 21.400444 -32.27275 -8.227082 22.943256 -18.664442 1.0538366 3.6842816 -0.96193445 -19.548792 4.4487963 -7.5500636 6.9234014 8.029337 21.270887 31.785763 -6.274159 -23.134642 8.392328 -9.434511 -12.562303 17.073431 0.6126622 11.242193 19.54049 -11.174591 13.081974 7.4503393 17.101187 -1.0713319 4.5723033 -3.6301181 1.0349097 27.699396 8.047195 -17.391022 -16.619305 1.0724528 4.0862746 -9.484587 1.4921987 15.400118 7.4768057 -4.3067403 -1.1034921 9.551216 14.087415 3.7170372 26.022299 0.47179267 -3.5764847 2.5992851 7.2607813 9.949781 10.878591 8.418902 4.678842 -9.596051 0.46923536 8.035414 4.414086 6.937508 -10.361325 1.6673324 -3.7745252 4.132222 1.3349638 -8.92154 1.881215 11.75005 -18.851463 3.5428572 -4.3287396 -4.775468 -7.8343644 19.181784 -7.2232122 -9.225849 16.1341 -12.362536 10.371286 -34.724056 6.6987886 -14.223878 -0.45413136 -11.2643385 11.115616 7.6498094 5.6708493 -6.8988214 -11.053734 3.6552129 1.0730516 24.228754 -4.4792933 -13.869891 -6.8983955 -3.441196 -2.7859437 5.3971844 -5.6650453 4.239417 7.558881 -1.1693702 -2.242755 -6.6142187 20.922417 15.102819 0.01652113 -2.47498 2.173487 6.8626814 -7.6924314 15.84598 -12.974559 -14.991585 -8.529162 6.7421246 -10.904724 -4.1031275 -8.689842 10.501515 0.8108157 7.482237 -10.162334 15.631774 -7.6922817 -10.086994 -4.7562466 2.7721918 2.4352963 1.4359332 27.640375 -5.8281527 -6.52452 15.596571 -8.194172 -10.132428 4.617957 -9.1119375 -0.40389812 16.383894 11.499984 4.612309 -9.746232 13.362408 12.501998 13.40215 2.6998234 12.243457 -2.7047617 9.673624 -8.012726 6.5488725 1.8834823 5.059839 8.216488	1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as arachidonoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
86290095	4.7858143 6.4756217 2.231299 -5.9087973 -2.0695832 -6.8709307 -4.232644 3.128074 -7.2769504 6.5641274 9.603858 -6.147152 4.024383 2.3044562 1.2799517 -4.8792005 3.3814278 4.8645196 -10.827815 2.91771 -4.3077655 -3.869215 -1.6335781 -9.633035 -4.869712 6.163091 4.1033006 12.125399 -5.4546556 -6.169158 -2.2687142 -5.375594 -2.705409 5.3380647 10.678054 6.368305 -0.9670685 7.886579 -0.61037225 6.1921387 0.40815246 -7.152603 0.009955335 -0.859253 -7.6289425 2.6626437 -0.96726894 0.9557302 -2.4796605 2.042817 6.8148 4.3583145 5.5446763 5.418452 2.2204833 -4.395177 -0.94376236 0.063446924 1.1377479 -4.182874 0.5056425 -7.6567326 -1.6107663 9.13396 3.275175 -0.4709605 1.8692619 -0.3236354 5.4551477 -7.8856874 4.829573 -0.2399614 -6.1021905 1.8352121 -2.0989518 1.6885645 -5.1146593 6.614144 2.0785038 3.0249395 -4.2092667 -1.2551974 1.059601 8.325347 1.5463297 -1.198053 -1.864185 1.0224843 8.261625 -4.9908695 2.7185721 3.9588723 6.2490025 -1.6927564 -2.035467 0.7671791 0.06677833 0.19988677 1.5646087 2.8631973 4.227865 1.0363696 -5.3814487 -2.2610314 -6.4390354 5.348608 -1.3237455 -0.066743895 4.3719554 6.9820967 -5.773092 0.8012098 -10.271962 -3.729803 -0.59170115 1.4929229 -4.8559885 4.2877803 5.3635445 8.625926 12.395405 0.17738473 1.1574798 0.88777757 6.2115254 -16.093454 7.5922847 10.608333 -3.2790701 7.277642 9.129667 -6.0316505 -3.802991 2.0787678 6.5269623 -4.66909 2.36953 1.1041611 11.667109 2.5709805 -3.7833014 0.9796467 3.1555123 5.597102 8.536296 -13.0437 -3.5529795 7.402233 -5.9338293 -0.8234024 -0.92218965 -1.1416789 -8.626763 1.991523 -0.9726465 1.219329 0.7264812 8.477201 12.523328 -1.3605002 -10.535823 6.258855 -0.9152089 -5.985419 7.001575 -0.46454963 3.0609007 8.88965 -3.7672048 5.4336696 0.7529678 8.662101 -1.8913022 2.8780897 -2.2170243 1.954319 12.116633 3.9509032 -5.9992886 -6.886697 2.9521766 2.1134994 -6.464085 -0.32403618 5.690003 3.3302753 -5.100244 -0.8982475 3.9155684 6.8416214 3.5469115 11.6638 0.8410006 -3.0101366 1.3017321 5.4488816 5.8830905 3.781353 5.552892 1.0274128 -1.6251595 1.3607283 2.7900624 0.9256705 3.4032393 -4.472438 0.9709582 -3.811369 3.3832037 -1.699181 -2.9017804 1.6549029 4.9076514 -8.313977 3.4149082 -3.5468142 -1.6776788 -5.526943 6.138627 -2.784057 -2.144201 7.3167653 -4.231927 4.4627185 -13.958003 2.6111588 -6.021329 0.41272944 -4.388086 5.348933 3.7636087 2.0957556 -0.97874826 -4.4688654 3.288423 -1.6183748 8.321249 -4.1061954 -6.009685 -5.9988375 -1.856971 -1.6742471 1.2704281 -4.0031214 1.1727892 4.511486 -1.6059995 -0.60246015 -3.9107313 7.896387 7.461259 1.6597242 -0.9519123 2.3056056 2.657801 -4.02622 8.495052 -2.360673 -7.219135 -4.3209996 4.4258347 -5.8746657 -2.0669284 -3.3262746 3.0833962 3.061721 6.3761253 -3.1501775 7.515886 -3.0683093 -5.1950397 -1.8436253 1.9809616 3.1955307 0.14174277 10.253597 0.01591336 1.064788 4.9113154 -4.848588 -6.8052816 4.4596367 -4.503305 -0.0084346235 7.776083 5.2735248 0.78382975 -2.5489075 7.2349296 5.6238313 6.9109306 2.8742905 4.4696436 -1.4860475 1.8820072 -2.06355 1.570141 2.2549334 4.0791993 2.5162144	10-HPO(6,8,12)TrE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 10-HPO(6,8,12)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a gamma-linolenate. It is a conjugate base of a 10-HPO(6,8,12)TrE.
23615310	1.8173184 1.0106707 1.9189823 -2.9760847 -5.477476 -5.207415 1.308289 2.3553026 -1.1056304 3.5514362 2.6302984 -1.3994147 0.51464367 -1.5800571 -1.793094 -3.2379458 1.5686259 -0.6118845 -3.396996 1.580146 -5.8086514 -4.9805026 -1.7024977 -5.354827 -2.8455157 0.72027 2.9739673 4.428738 -1.5564071 -4.0073605 -3.216945 -4.4224577 1.2765796 4.282747 2.4429061 2.0976002 1.3073595 3.128186 -0.026806831 7.4516983 -3.058971 -0.7513869 1.7857627 -0.4897914 -2.9107916 1.8296962 2.1018038 -0.524492 -2.9908037 1.1843951 5.526926 0.6918056 3.3275073 3.0138407 3.5718474 2.6001928 2.4659379 -1.3217031 -1.3831854 -0.6011496 2.3358965 -2.4435658 0.81962925 1.8820999 -1.7243451 1.3862861 3.5462542 0.20615542 2.3219054 -1.1297798 1.8563988 3.791062 -4.7402773 -0.89454865 -3.386534 -1.1293089 -2.7630157 -1.2059809 -0.13397633 1.1994756 -2.4989939 -3.8823547 -1.2248895 1.1642143 2.176589 -2.7028046 -0.9436528 4.503022 0.06659728 1.9671222 -1.4942428 0.48663265 -1.1912074 2.3441756 -2.5408282 2.777252 2.2128248 -0.27936536 -1.8425056 -0.3165185 2.734963 -0.8105266 -1.3601068 -2.8813398 -3.0661001 -1.4364288 -2.43051 -0.069738 0.8402422 3.0159097 -2.2556665 -1.7970389 -3.2152114 -0.59048426 1.3346505 0.21947505 1.8792832 -0.40560368 1.9414464 1.5428882 2.7907462 -2.224364 -2.0110471 -2.4846869 -1.4739432 -2.4658227 3.9619708 5.2108746 -0.07073191 1.7418419 3.1427321 -1.3129587 -4.437051 1.6158693 2.5627916 1.3750211 1.2276226 -0.17864023 7.1518097 -0.5624621 -1.8668056 -0.70034426 0.16555896 4.572174 5.640841 -5.52456 -0.65742 3.2098238 0.46401864 1.2063186 -0.12275662 -0.9976812 -4.457007 -0.47491753 0.485584 0.58788735 3.5121477 1.4153227 2.5373847 0.109320365 -4.5702977 2.2160754 -1.1028166 -3.678583 -1.1226412 -5.495073 5.0142198 3.3417635 -3.8062594 1.3135788 0.44860023 2.9960127 1.5511295 1.6277863 1.6683928 -1.9607595 4.0431623 4.4587564 0.0029671192 -3.4046235 5.140179 -1.4025086 -2.9596736 1.7506989 0.063304394 -1.2962679 -3.5317554 2.744416 1.3500783 2.7944207 5.1477876 4.915757 1.547308 -0.3150829 -2.3396235 2.3228588 2.673072 0.33830258 -0.057229057 -1.6921315 -4.689824 -0.8864535 2.2289732 4.268123 -2.0522797 -0.5541756 2.2867808 0.5450487 3.065001 2.9043202 0.5826179 0.04724158 -0.37384307 0.5521532 3.556876 -0.356924 -4.5253944 -1.5188644 2.2596374 2.5769987 1.5357606 0.30104047 -2.9933133 2.173675 -6.0979466 -1.7543993 0.7338087 1.5857637 -2.4181626 0.12796764 0.9053631 3.546902 -2.4030375 -0.45444098 2.0777676 0.07317416 3.2107983 -1.517421 -0.3076344 -0.32734862 3.35584 0.6100385 -1.5677269 -1.6563264 2.2559657 -1.5445769 0.41223678 2.4269662 -3.147949 -0.9819102 4.553011 3.488796 -0.25287852 2.7343032 -2.3216257 0.42223072 2.7766328 -2.414542 0.88615143 -0.9369085 1.6143234 -1.573171 0.7611922 -1.1044459 -0.7942795 1.2534144 0.56649375 -0.40994564 3.8121097 -1.7463828 -1.0350685 1.3433388 4.917652 5.4295206 4.1266255 -1.0835733 1.0266647 -0.73979163 -3.4514852 -1.4345503 -3.6169703 -0.3737386 -3.3806562 -1.68958 3.2544532 -1.3709583 0.29537505 -1.325377 1.5094445 0.2233311 8.67083 0.8191123 4.2020655 -3.869871 -1.1822274 -5.0226417 -1.1977807 2.0448742 5.260328 0.9664201	3-hydroxybutane-1,2,3-tricarboxylate is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of 3-hydroxybutane-1,2,3-tricarboxylic acid; major microspecies at pH 7.3. It is a conjugate base of a 3-hydroxybutane-1,2,3-tricarboxylic acid.
5312518	2.365701 3.4850194 1.0356803 -6.304425 0.9687235 -3.6560967 -2.5552883 4.9994254 -5.7394633 4.0282025 5.111026 -7.310402 2.2109761 -2.248479 -1.1425687 -4.1800766 0.33715153 5.50879 -8.386879 -0.49024475 -3.4821787 -2.8072455 0.5711279 -11.959743 -2.2687507 6.864213 0.7022017 8.533376 -5.4901423 -5.373952 0.3298321 -4.3489566 -0.3601452 5.8453355 6.982456 6.059164 -4.110762 12.476314 -1.6601542 6.969183 -1.4613947 -8.104684 -0.49770162 -1.869878 -9.388557 0.9852567 -2.1102095 2.7763147 -1.0130734 5.2966313 6.066783 3.8884757 5.8875136 6.0440993 3.2631083 -6.6794233 0.62056327 -1.2270193 1.3123064 -3.4659104 -1.0124953 -9.931012 0.3697058 11.914407 5.148213 0.6189929 -0.52318543 -1.2354416 3.7076108 -3.4298878 1.0268688 -1.8277526 -4.160292 4.632168 -1.5875092 0.4872465 -0.90439653 5.7236714 2.128426 0.9706429 -5.65972 -1.4771914 0.92892045 7.4709167 1.6726887 -0.4891088 1.4842588 2.2178495 10.472319 -6.274158 2.2846384 6.1875076 6.451659 -1.3089116 0.38999957 -1.3682972 0.79695266 -0.25946844 4.5334587 6.189679 4.283808 3.5901275 -5.0487823 -0.8275465 -8.016464 5.7066693 0.97561735 1.3033037 3.9669228 7.8528004 -4.1706233 5.337661 -8.366319 -2.529581 -0.1551165 -0.55805117 -1.8142351 4.512717 5.350794 9.344885 10.781579 3.2571542 -3.9527867 -0.37627587 4.063216 -14.051637 6.1583195 10.066314 -0.2742873 6.2624674 10.467413 -7.0701957 -3.586039 2.9624505 6.3489113 -2.932295 4.2189183 2.5172243 12.773349 0.44944453 -6.0281415 1.4778904 0.8343718 4.693131 9.460571 -14.549396 -5.370745 9.573642 -8.085502 1.0009958 1.6316648 -1.1315464 -7.490788 2.9669774 -4.2958865 3.1441817 4.737951 9.32071 13.818723 -1.0210937 -10.265611 3.0543158 -4.5331516 -6.465808 7.1413536 0.75759524 4.76933 9.330041 -4.297997 6.6259317 3.5263216 7.4546056 -0.81699777 1.7094882 -2.1221204 0.006534472 12.364681 4.1890445 -10.737232 -10.448674 1.4105487 1.1214457 -4.4239907 1.3175726 7.376153 4.57165 -2.9329383 -0.061432965 4.6431136 8.231669 2.3037457 11.669522 -2.264658 -1.1813183 -0.19111422 2.4024875 2.3264897 6.232537 5.594811 1.5959239 -5.9256864 -0.031224206 2.9169009 2.9029922 1.0256283 -7.3109446 1.0765083 -0.5338203 0.92476606 0.14553341 -4.0980043 0.7576871 5.376813 -9.571498 2.472045 -2.8353724 -5.866915 -3.1539278 8.193039 -3.7222307 -3.5779073 6.935667 -5.6103706 5.0450006 -16.754814 2.7923481 -5.0632024 0.45624313 -5.9510717 6.518463 0.78928566 1.4271975 -4.6022534 -4.202468 0.6172868 0.71669 10.273127 -0.31513986 -4.6301146 -0.44097292 -1.807336 -2.7753007 2.4640613 -1.5804188 1.9976141 2.9726603 2.0686212 -1.9478362 -4.455589 7.8886747 6.5753326 -1.3109913 -1.852901 2.2576253 1.8184737 -3.3678331 7.062063 -6.366155 -6.956911 -4.9335074 1.8274424 -5.7138495 -1.8200779 -3.710288 4.022726 0.5648771 2.0012758 -6.527747 7.1343946 -2.9985337 -5.3878407 -3.4205537 1.7256242 2.9254408 -0.7073159 10.59161 -3.8194413 -2.7110853 6.1985707 -4.838017 -6.162857 0.736519 -2.2489877 -2.4439769 7.467793 4.2827973 1.4693267 -1.5426297 6.53765 6.188207 7.6110897 1.7172041 5.1265287 -0.1957554 3.2328064 -5.503546 5.467857 -0.082546845 3.8920083 4.651422	(Z)-icos-13-enoic acid is an icosenoic acid having a cis- double bond at position 13. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite.
36688142	-1.0360254 4.167089 -0.028247885 -0.537489 2.814822 -5.1374645 -3.6030698 4.1850834 -0.2964965 2.5627675 4.3313684 -3.7477922 0.45960957 6.583379 3.0123541 -3.2358484 1.6618656 1.4840943 -8.913798 4.581659 -4.5806503 -3.2224934 -3.3944683 -4.2261167 -1.6963129 0.9638883 -1.7619474 5.5281653 -3.2031112 -4.2745104 -1.6025131 -2.1415951 0.864997 2.428646 4.1589494 2.7239318 1.6617345 6.8737707 -2.8275762 -1.2909185 -3.721137 -0.85690194 0.0008049309 -4.5677385 -3.6153274 -0.5416803 6.0738044 -1.9108299 -0.62813413 1.7470186 6.41051 -3.1170738 5.5961547 1.0772927 1.3214552 -3.4061105 -2.8596523 -4.8462377 -6.565858 -1.9315616 -1.4054686 0.032890923 0.4753598 3.8478236 1.1573702 2.141831 -2.1849685 -1.1329498 1.0868058 0.5715602 -0.68365526 2.0419514 -3.552901 0.87377137 -1.5473266 0.300694 -5.2644067 3.1296544 4.7940187 6.44559 1.5968568 -1.9783456 0.5536117 -0.23264721 -3.6552987 -0.8659604 5.4705462 -0.31099635 4.5953946 -0.50689274 -2.1464794 0.16232897 0.9275178 -2.0957854 -1.5780373 1.8610883 1.9249095 0.24874789 -0.6567175 -0.12799728 1.2234204 -0.82517725 -5.0396767 -1.48705 -0.19200188 0.7742773 3.2327251 -5.8899155 1.611003 3.3045268 -3.2311413 -4.4510093 -3.7938359 -1.6550298 8.058822 -1.0977856 4.2375975 -1.1784492 1.4885738 4.6499505 5.289931 -0.30380428 -7.956481 1.2505718 4.607539 -8.153521 6.022781 3.8182003 1.0476453 5.269486 6.470271 -2.0451791 -6.826113 3.071227 6.5496516 3.1633492 3.6175783 -3.2599454 4.6940966 5.953512 -3.4145904 -0.055368945 -0.23356645 2.9357588 6.9130197 -3.820596 1.2465271 4.2956157 -6.8433414 3.524463 6.131771 -0.9474634 -12.154127 -1.7862196 -1.2697519 1.1385354 4.9711432 1.9951913 3.7321124 -4.5185876 -1.6842393 2.9892344 -4.4886475 -3.8294353 4.8644 -4.398061 4.986137 3.793616 -4.1895285 -0.046817884 1.5880126 3.663581 3.885114 -1.8032074 1.6135014 -3.6048355 4.013721 1.1187778 -0.8010456 -2.4612222 4.071489 0.47023228 -2.6322246 -3.976606 2.528328 -3.6007037 -4.236505 3.179979 1.234968 0.77111834 5.35272 2.8487594 -1.6270845 1.7353164 -4.9335823 0.01785165 2.0946906 -1.224716 -2.4930904 -0.07400101 -1.8382497 -7.5114617 4.7814465 2.4858992 1.3903463 1.1287867 -0.2835967 0.9465328 5.0335703 4.30012 -3.291866 4.0907288 1.2311627 -2.2560132 1.8212732 0.14588395 -0.88203496 4.9046226 1.5025984 -1.2547331 -0.052058056 -5.543027 -3.466476 0.29935694 -6.0404005 -3.3416798 1.9025863 -3.3905592 2.014613 -2.6231143 1.0365471 5.2729883 1.3413382 -0.69334835 -1.2806087 -1.3102016 2.616713 -2.5151772 0.45953235 0.851539 3.1699972 -2.9953098 -1.0317798 -2.512704 1.7516387 -1.7542115 1.1683953 2.554521 -0.054847866 2.3569937 2.6022792 3.3540022 2.9100919 0.81067336 -3.2183652 -0.058025815 2.5635571 -7.761232 1.330117 -3.558433 1.4210423 -0.3268758 -4.0788035 -1.6446335 -2.1327221 -0.49367797 -1.0055525 -0.24751684 2.5183792 1.6510518 2.0028834 -1.928895 2.9109197 5.3511276 9.174313 -2.4666216 3.3488755 -0.14172393 -0.8218075 -2.69427 -2.4182565 -8.727637 -8.35665 2.661922 3.2413747 -5.1883955 3.623982 -1.6883729 4.6791587 -0.5759193 2.5212593 1.9447734 5.9598517 -4.316849 2.265222 -2.675064 -1.053514 3.7761064 4.0885887 4.0413976	Psilocybin(1-) is an organophosphate oxoanion resulting from the protons from the phosphate group and the protonation of the tertiary amino group of psilocybin. The major species at pH 7.3 It has a role as a fungal metabolite, a hallucinogen, a prodrug and a serotonergic agonist. It is a conjugate base of a psilocybin.
713	-0.23302889 1.0379822 -0.9111734 0.331873 -0.9629488 -0.58932364 -0.41962513 0.5421636 -1.0121737 1.0150309 0.9844455 -0.9310968 0.6725633 0.09231287 -0.15657987 -0.82297355 0.8867736 -0.20030445 -1.9785864 0.71096355 -0.33062434 -0.49174762 -0.56403065 -0.3056427 -1.1578265 -0.04093486 -0.033187404 1.0222296 -0.13526584 -1.3255553 -0.5468532 -0.22690491 0.18925098 1.1723139 1.8838283 0.83702064 0.021272227 -0.021988407 0.8497571 0.44608232 -0.06198743 -0.16517866 0.035775885 -0.08832633 -0.9968004 0.73003715 0.4580319 -0.2530874 -0.6734721 -0.07008837 0.63053155 0.026028369 0.23891987 -0.0037695915 -0.12043671 0.39502865 -0.8336364 -0.7366866 -0.07909768 -0.37067604 -0.097655706 0.26458758 0.29922256 0.5809364 -1.246929 1.2090753 0.68567574 0.92232776 0.30909866 -0.8057055 0.6302339 0.95388293 -0.9085101 -0.14900619 -0.43174908 -0.04633519 -0.71866184 0.6491859 0.40604714 1.3641547 -0.79681957 -0.68059576 -0.14257473 1.1733015 0.20802414 -0.5117201 -0.48463026 -0.32907465 0.4909644 -0.37531915 -0.56284684 0.10743359 -0.02466853 0.41399896 -0.45545614 -0.11521754 0.32934752 -0.89182794 -0.2625638 -0.33606252 0.760767 -0.19942623 -0.27944902 -0.20526141 -0.17079577 -0.2535361 0.26934364 0.004402466 0.2782448 0.15172079 -0.85611004 -0.00028398633 -1.016133 -0.078387186 0.057834104 0.04913543 0.16225919 0.6016104 0.38571444 0.8486102 0.14766493 -0.16677648 0.004510872 -0.08646909 -0.1419317 -1.1167619 1.1531601 0.7946925 -0.3655319 -0.2778752 1.0404116 -0.41402864 -0.50997686 0.46153462 0.15046239 -0.33924717 0.11523414 -0.43894863 0.99821293 0.30765542 0.69970745 0.15639275 0.08040473 0.6533009 0.7991118 -0.55019635 -1.1080438 1.3679733 -0.5502797 -0.52133095 0.4924373 -0.15285906 -0.63802546 -0.15529853 0.0012706965 0.26304862 0.47074834 0.1353048 0.44515428 -0.33913898 -0.6600622 0.59367585 0.22809654 0.071555406 0.588927 -0.83542717 0.93978155 0.95899045 -0.4639634 -0.35518217 -0.42223412 0.6464422 0.3667989 0.056448564 0.19982032 0.012046466 0.64789885 -0.045889594 -0.122740924 -0.65358186 0.23882851 -0.5751058 -0.6941717 -0.4871212 0.30768502 0.24576621 -0.7757561 -0.32747412 0.26215586 -0.09406911 1.2194746 0.77740455 0.8169027 -0.33319053 0.0033679605 0.9429545 0.8609062 0.014545766 0.65364933 0.17697302 -0.46527338 -0.50742596 0.50188226 0.23007165 0.32462284 0.20599599 0.1836556 -0.001043424 0.6005347 0.38308656 -0.07447433 0.94901085 0.6628979 -0.36203775 0.7886256 -0.6854655 0.31943154 0.12844291 0.29592067 0.12137434 0.20210955 -0.01705861 -0.41362625 0.34833825 -0.8505424 0.5163719 -0.6627337 -0.7543021 -0.6196464 0.4146446 0.00032764673 0.799178 -0.0026658475 0.17130174 0.30020267 0.32301676 0.19233404 -0.49533075 -0.14824034 -0.5776414 -0.40207347 -0.42400488 -0.11811096 0.19857632 -0.60929894 -0.29772136 -0.27718776 0.32308197 -0.66778916 0.48027998 0.4152436 -0.052831415 0.7196593 0.75845075 0.35188022 0.2218843 0.44067228 -0.8029627 0.25432903 -0.19473703 -0.16394843 -0.42036968 -0.5982567 -0.6028924 -0.19747987 0.0023283958 1.2609661 0.6077882 0.88345623 0.3897186 -0.8878467 0.08287495 0.22146688 0.17600797 0.04955779 -0.33358055 0.6712854 0.5428595 0.14382376 -0.56628716 -1.1024554 -0.1585072 -0.73458284 0.25495294 0.6672952 -0.5389598 -0.119014576 0.33426732 0.22430849 0.5771477 0.52312285 -0.58865964 0.21229492 0.042986847 0.014554441 0.16109194 -0.075872846 0.42542395 -0.026299581 -0.040372618	Formamide is the simplest monocarboxylic acid amide, obtained by formal condensation of formic acid with ammonia. The parent of the class of formaldehydes. It has a role as a solvent. It is a monocarboxylic acid amide, a one-carbon compound and a member of formamides. It derives from a formic acid. It is a tautomer of a formimidic acid.
46224573	-2.7033727 6.1484795 -6.429474 -1.0676563 -0.94934654 -4.9723945 -7.7386456 1.215734 -2.954827 3.0264874 4.2058587 -6.92688 1.2644815 6.763197 3.879593 -0.7855707 3.5793436 0.0077022463 -11.853339 4.680863 -4.901063 -4.7171206 -0.64070845 -4.247531 -0.2918389 -0.16422082 -2.7433789 6.988756 -1.2040433 -6.3989453 -4.467147 -2.652179 5.0111284 5.6697907 -0.8991125 6.496509 1.0147587 2.415668 1.259895 2.1412804 -3.3838685 0.44045785 3.3701336 -4.439245 -3.5268602 -3.3458264 5.408096 -5.8471136 -3.3207433 2.6628067 5.425361 0.28578192 5.227631 4.216933 1.15452 2.153939 -4.3116007 -4.5511584 -4.3923388 -0.96201235 1.5267967 -0.9975277 -0.912073 2.09364 -1.9470122 2.8466253 1.3047947 4.583005 -2.2924337 3.1334047 1.9459852 4.1270924 -2.558998 -0.09549238 -0.4077642 -2.1997473 -1.702573 5.12037 6.960792 7.504367 1.9918113 -4.658293 0.9089138 2.188149 -1.8838782 -2.4282722 1.5530362 0.19261062 8.341042 -1.8254508 -0.5551778 -3.252585 0.5167041 1.4828154 -1.2266504 4.1932573 -0.14391017 -0.16589336 -5.8933067 -1.146785 -1.2509733 -3.8571756 -8.032766 -3.5180411 4.2267656 0.021105528 1.2259247 -3.245933 0.18940702 2.7895248 -4.3869925 -2.9308841 -4.0488377 -3.8544106 2.662631 -1.195206 3.1351454 0.179729 -0.5174758 3.842634 1.4785943 -4.034733 -4.9647603 -2.82759 4.720154 -3.552786 3.8585474 4.5108504 0.4094073 2.4519 6.0128593 -0.43210283 -5.5371976 1.9246283 5.7453604 2.394877 -0.08806801 -2.3115706 3.3933122 3.8491893 -1.3453387 0.88604164 -1.1881915 2.2635772 6.9736238 -6.3040156 -3.758462 1.5077366 -5.4040904 -0.6113346 6.1172547 -5.5928755 -9.548883 0.7597462 -0.39039224 0.03679754 6.374769 0.47479442 -1.3880446 -3.9620132 -0.5337632 0.8810941 -4.5413923 -1.8817853 2.9791176 -4.589471 10.626782 2.6837783 -4.769304 -2.8664117 -1.5727985 -0.5459714 6.7066197 -1.3133247 3.692065 -4.5610123 4.923534 -1.1928196 -4.364474 0.1355338 5.895668 1.1626755 -6.395129 -3.9325085 4.027903 1.9105031 -9.612659 4.754067 -0.60791445 0.25883883 8.7002125 1.1793696 1.2715034 -2.2338662 -5.026813 -1.5410165 4.7427373 -1.9052538 -0.9676217 -2.9954019 -1.1084415 -9.921499 1.6720102 2.1639163 0.6153698 1.8703814 1.0298376 -3.471155 6.078641 2.0773065 -3.082396 9.762186 4.554344 -0.019272447 6.076722 -0.37535542 -5.3682814 0.94948906 -0.6206083 -1.5700608 2.8412914 -8.103836 -3.3455637 0.059250593 -5.7278543 -0.37865075 6.34625 -5.056293 1.9842615 -4.436142 4.0265293 7.3526535 3.4592416 -2.9181297 -0.5350844 1.9668273 -0.36702257 -0.6097047 -0.52571374 -0.5270405 -1.5549396 -5.53164 -3.5358713 3.7005792 -3.6937025 -5.272622 5.997508 -0.17800218 -4.793719 -0.080601916 2.6346807 3.895451 0.8096584 -1.0242571 -4.0801735 -1.470752 4.829136 -0.45468444 1.6914858 -5.319495 -0.43709952 -3.0311193 -4.3605895 4.187069 -6.177729 -2.2916608 -0.319645 0.5654436 -0.5354886 2.9406471 1.1764078 -0.69692415 1.0420661 9.624569 8.128104 -5.2949595 1.7974063 6.3051243 -0.6891101 -2.6759622 -8.833024 -6.480617 -2.6299746 5.136799 3.3105214 -1.6601996 2.9364057 0.8738961 2.7575185 -1.2763197 1.6725472 2.142112 4.235052 -2.6698215 3.0676336 -0.99548507 4.8211155 3.1381962 0.5560626 3.5642068	4'-hydroxydiclofenac quinone imine is a quinone imine that is a metabolite of diclofenac arising from 4'-hydroxylation followed by oxidation. It has a role as a metabolite. It is a quinone imine and an organochlorine compound. It derives from a diclofenac.
16091521	-2.5232515 6.0999265 1.6395143 -4.7314725 2.5693486 -14.905796 -3.1787884 3.3800957 3.1280458 3.5441682 5.189734 -8.595838 -0.90497017 10.950736 8.181796 -1.189507 6.875675 -1.0378028 -19.125801 8.218521 -6.586113 -11.263984 -3.2927527 -10.024785 -1.9441466 0.52194124 1.5146813 10.983182 -3.6506755 -4.152662 -0.57661533 -2.7151864 4.1347566 6.5076275 7.577424 3.6762936 -0.8514913 8.275846 0.93169796 0.00013753772 -7.659283 1.5804145 1.1966041 -5.159768 -2.3747547 -2.720458 7.1226177 0.21342573 0.8237258 16.60187 8.530947 0.06687933 6.7207956 3.2575176 4.0567245 1.3699105 -7.6337824 -0.52033645 -3.568929 -1.5298432 -2.3191414 -6.5446224 -1.5707371 4.768608 -2.555467 -0.78040826 1.623899 1.2558153 -0.7465049 1.5016482 2.9608746 1.9838604 -4.3940296 4.3761897 -2.5092087 -6.503544 -12.191377 12.720272 4.796662 7.40779 -2.3460453 -6.787004 -1.4107137 -0.172004 2.8132656 -1.9744477 3.9118006 0.32119513 12.109462 -5.2889338 -0.85802644 -4.6896744 0.12171416 1.2240671 1.3671074 -1.6286849 5.295256 1.1488974 -5.9506636 -1.2480316 5.3441305 -5.227055 -12.597374 -3.2777114 7.104416 3.2731464 -0.3578322 -4.208025 3.0213099 1.8806763 -7.1045084 -0.043768357 -2.365871 -1.611693 12.161204 -7.3161087 1.5521747 0.56109107 5.764075 9.448802 7.787408 1.7522587 -11.671928 -3.831484 9.43069 -16.018564 10.620667 9.5196495 -6.864065 5.5172663 4.331089 1.6947503 -11.347248 6.0259056 17.215012 7.7207646 -0.27959782 -4.244295 12.050878 10.355742 -7.9029827 -0.09036902 0.16489637 5.3230686 19.260841 -12.129571 -4.8438087 8.024885 -12.381134 4.0238986 13.022667 -1.7358143 -15.36298 2.991616 -4.999326 7.0266676 13.646817 7.403343 9.501603 -7.875154 -11.599819 0.92017895 -4.667385 -4.784049 9.744866 -3.7490873 23.038797 7.017537 -6.5484676 -2.3306692 3.795699 7.2607856 9.122758 -2.2703502 0.24409904 -1.694119 10.791431 5.7775326 -7.6376286 -0.13474362 2.3935602 -1.8279351 -13.259006 -2.758101 5.5716925 -2.728536 -3.7513855 -0.75405866 0.24552956 2.2114508 9.575565 3.5336266 1.8738328 2.2389479 -5.787262 3.2198203 4.4303727 0.45155326 0.4173161 -0.79018986 -1.3471192 -9.166791 5.200725 8.451728 0.81122065 -2.2712739 -1.7781802 -0.7260232 4.5833683 6.868374 -1.1924491 3.3941658 -2.1886196 -4.625371 0.62131774 3.7953246 -5.19597 2.9044633 3.7704928 -6.7362027 0.9573549 -6.536218 -6.2321405 4.179767 -10.051341 -4.279649 0.79862034 0.17006204 1.6790509 -2.691836 4.5613346 8.756374 2.2227938 -2.4864326 -4.58378 1.5801648 5.3014703 0.74230844 -6.2118154 -4.1826234 0.094729625 -4.8776507 -2.9224515 -1.4334353 6.32366 -1.835485 1.8227851 -3.7162638 -3.02664 1.9522567 3.632591 7.696432 -1.4290922 2.5145206 -0.61928016 2.5700932 2.4393046 -13.196888 -2.7409716 -3.5670094 -2.3622384 -8.291139 -3.2906382 1.2307104 -4.2284684 -2.58758 2.680082 2.655838 5.0515785 2.9532664 1.7338781 -0.9356792 0.5400504 9.607604 14.592042 3.9273703 2.0833511 0.6203108 4.9027886 2.1580594 -7.1090417 -8.224484 -4.6104426 4.144429 10.7250595 -8.045982 2.3501117 -2.912857 11.754839 2.4745483 4.2555647 -1.1706833 13.15318 -1.2123647 4.2963257 -9.863867 2.9024959 -4.5825653 6.1256256 5.345162	Ternstroside C is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 3. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.
52999	-1.3316393 6.730404 -3.7933598 -5.896117 0.65497357 -6.842601 -7.666265 3.1219847 -1.250461 3.1833503 9.449825 -6.9710913 1.833277 8.678295 4.135136 -5.5225854 2.61222 -0.31591412 -12.826418 6.619953 -4.514881 -3.0799649 0.41803423 -6.038454 -3.2287602 -3.237772 0.69925356 7.0588884 -3.9441705 -5.0536633 0.2849614 -0.07676028 1.3709953 9.333366 1.8725291 7.0798745 1.6047901 4.573794 3.2420132 -1.3187368 -0.7517053 4.680632 -1.4379988 -3.7708895 -3.9194221 -4.656658 7.453177 -5.0221395 -0.88264203 6.533736 7.3051186 1.0892074 4.8358173 5.940331 1.7859601 1.2790976 -2.413817 -2.3627398 -6.149712 -2.446361 1.9514784 -0.7101194 0.42425564 3.1633291 -5.029817 0.14957687 1.1704546 2.9777422 0.36018008 4.220491 1.3061835 1.3270675 -7.6408334 -0.03836751 -4.3701267 0.8281609 -9.442137 6.8487716 7.5795517 11.356188 -1.1796148 -5.891511 0.41191715 3.7922137 -1.597893 -1.1614085 -4.5286074 -0.15304612 8.154962 -2.4386375 -5.396227 -4.64079 -0.8189934 4.894027 1.2795421 2.3427308 4.867052 -1.1971924 -3.420702 1.7925546 -2.8114576 -4.65567 -6.976804 -1.8232174 2.3141227 -0.28249356 -0.90074915 -7.7212014 0.8118219 4.9588156 -7.827148 -3.7217643 -6.6969576 -3.7397802 6.1669993 -2.2657883 5.103223 4.843143 -0.30431628 7.606577 5.766999 -3.766143 -5.604057 -4.1739187 10.363399 -6.445334 13.570567 1.8744227 -1.1687111 5.6252065 6.8147955 -0.11762598 -9.988644 6.980652 7.3998265 1.5778892 -0.96744937 -4.1282873 6.418036 9.047802 -4.335718 -4.3131466 -4.7950497 2.7946293 9.520763 -7.3537965 -5.616111 5.3190484 -8.850522 0.9833357 8.452435 -3.4315076 -9.471179 2.0289047 -1.1494555 -0.7952111 4.5901456 0.17198767 4.019782 -8.7202015 -3.8215363 -2.2466216 -8.598819 -0.91335505 5.9418726 -6.318246 10.903402 6.650695 -6.11511 -2.5380406 3.0109038 -1.0577948 6.991559 0.14958529 3.117287 -2.6820247 6.700904 4.620485 -3.3810825 -1.9806774 6.264275 1.2347102 -1.7829975 0.6410559 4.6863937 0.86899793 -6.8967776 5.2208447 -0.3791239 0.15931572 8.803059 -0.5913404 0.7940053 -2.8416028 -2.795015 -4.342574 2.1846385 -2.347969 0.73444295 -2.4514856 -0.043271407 -8.998892 3.552889 6.8657165 -1.1652086 4.320414 1.061878 1.4674368 9.153203 6.284105 -3.3330374 7.0654564 2.9601188 5.178213 5.3519835 5.23628 -2.6635861 3.8932664 -1.8327637 -0.20872904 1.9202282 -9.76769 -8.720342 -0.07853922 -7.626554 -0.99949247 7.6955223 -3.1766844 3.513844 -2.13817 -0.15862593 11.264585 -1.6590946 -5.365418 -0.76675785 4.290602 0.751156 -0.40867516 1.0201548 0.47068778 2.345893 -3.4701886 -2.7701726 -1.5188346 -2.632491 -1.3214991 6.615747 -0.44994596 -2.968905 1.3950527 1.5729283 4.9255958 7.2383204 -1.7241936 -6.675503 1.0624673 3.2558203 -3.9217162 3.2706904 -5.761325 -1.0480212 -3.719629 -5.5685935 5.255562 -4.0834556 -0.74681973 -3.269609 4.508845 1.5937485 3.8561637 1.679697 -1.729367 5.1074505 9.088081 10.839473 -8.289791 4.176559 2.2330072 2.5690742 -0.44243062 -8.317708 -5.758638 -3.868168 8.01814 6.765794 -3.3029063 7.378005 -1.6454885 3.894318 -5.2292852 5.727015 -2.3985329 7.133906 -4.804141 -0.15067385 -6.0028453 -0.26931232 3.593965 0.7150762 4.688539	Metsulfuron methyl is a N-sulfonylurea in which the sulfonyl group is attached to a 2-(methoxycarbonyl)phenyl group while a (4-methoxy-6-methyl-1,3,5-triazin-2-yl group replaces one of the amino hydrogens of the remaining urea group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a member of 1,3,5-triazines, a benzoate ester and a N-sulfonylurea.
21594203	7.194006 5.3501115 -0.5185705 -3.0817173 -6.850385 -4.8550806 -4.245913 -1.9153535 5.3626914 11.327993 12.139998 -10.597212 -5.232896 15.45221 6.0057077 0.8423928 19.40447 -4.7776365 -11.534455 6.9402013 -4.165532 -18.299202 -10.347281 2.0785463 -11.07723 4.9444394 -0.14116447 18.133032 -0.13370529 -10.781125 3.238053 2.5373068 -2.5617213 9.19494 14.429924 0.047519565 -2.2427242 6.9585867 -7.2860065 0.38251323 -9.854792 7.5537224 21.257645 -4.9952984 -4.168175 -1.0086607 1.3145958 -0.610939 -3.8256 5.9403853 8.461796 -8.9506855 6.9769764 0.7750052 3.3638256 14.462552 -0.12488672 13.018003 -1.5550929 -1.5264452 12.117373 -10.55412 -4.5389166 18.775154 -7.874205 -6.593786 4.135309 5.7860346 1.7170184 -6.019809 -8.458942 0.71580803 -12.226781 -2.2545996 7.1012297 -6.299138 0.3356429 13.417237 5.229316 6.230249 -4.154076 -2.6186607 -2.5507371 10.732335 4.4788566 -6.833137 3.561856 -7.2735987 12.794109 -2.6898868 6.801136 -2.416259 -5.646802 4.1042542 -0.11572319 7.9373126 0.9835719 5.7716904 -9.945116 -5.459729 2.3727117 -14.42538 -7.70619 2.6597762 7.578724 8.931755 -10.638646 -12.330662 -4.6653876 12.177187 -12.324672 8.834656 5.26358 -1.7325047 10.123672 -7.936739 0.238473 -2.770779 7.812469 12.224438 4.8278503 6.3427773 -4.764961 -3.1538053 13.109396 -14.613789 11.243704 4.1122465 -6.142979 10.611052 0.1784195 2.8550422 -13.754427 2.8426435 12.815077 6.9478717 4.1548796 2.9590006 15.04668 10.654603 -9.370992 0.5064773 2.4813347 5.972786 3.9247727 -11.110453 -11.075724 6.566136 -5.4691525 -0.431785 -7.463716 -3.2846932 -9.133375 4.372546 8.884548 -1.3375268 7.073317 6.9311833 11.374703 -6.153343 -6.2013683 2.7075093 -7.16498 -3.1398609 -17.048717 1.2353292 14.409469 3.345494 -9.967444 -6.242141 4.0929813 9.095456 1.2085215 1.3528317 -3.8002214 -4.18516 -1.2027531 10.197469 -2.956198 2.9145224 -7.434168 5.3423214 -11.230034 -0.077455625 7.946667 1.086427 -9.61155 2.4858143 3.5442271 1.650522 11.613863 6.6879635 6.171214 -9.560541 7.2232723 1.4190998 10.517164 -2.3062346 2.8656783 3.9012618 3.9424684 4.848023 7.0203657 12.472524 4.3948784 5.4519296 9.202965 -1.0542192 5.285282 8.487353 1.4058636 -0.20716529 -10.945872 -9.914658 4.988245 1.8668507 -0.37090626 -2.9023442 2.533209 3.4888785 7.6716933 -7.2378263 -7.7047067 -0.19524485 0.4259083 -13.396348 -4.3079104 5.2159357 2.4694493 10.559497 -1.2597781 2.9370027 4.3162007 -5.7129903 2.4344802 4.507838 5.3388815 -0.5292252 -5.441472 -15.867425 -7.209982 1.8989801 -8.040426 3.6713686 -8.684574 -3.4866726 -1.650969 9.039234 -5.936414 -8.131959 1.8252009 2.1454644 -5.304564 1.9081606 1.3681235 13.187206 6.8745575 -5.707069 3.6042447 -0.09768623 -12.4422035 2.0291016 -8.003218 0.004072429 -4.9736223 -7.523155 5.634969 -0.7017048 7.534232 -5.7316427 1.7069781 -0.7749679 -5.2607117 14.884713 9.620172 -0.08609131 -4.0498967 3.236775 -3.2067027 -7.495874 -14.46939 -3.2105157 1.1836069 0.39032716 -1.0693603 -7.5156517 -16.061707 0.8428352 13.458583 6.0733056 8.944497 -4.524802 19.138521 6.451084 -7.343415 -18.165033 1.9642546 -5.049548 4.561323 9.242925	Triptotriterpenic acid A is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an oleanane.
46926285	1.979097 2.4694438 3.0743556 -5.791837 -2.1762514 -6.0850186 -1.4721638 2.8432558 -3.3431644 2.5248644 7.954849 -3.4589772 2.248891 -3.5704155 -1.104434 -3.6604266 -1.6484188 0.14988792 -4.059342 2.151587 -5.4177346 -5.402093 -3.3939288 -6.23493 -2.3066099 2.732636 5.1195326 4.061934 -2.127185 -4.7962127 -1.9152656 -5.1702385 -0.5037704 3.626116 4.2603064 2.6677146 1.1163195 3.3414829 1.7488121 6.1082664 -2.5734582 -3.107584 -0.7837854 -0.9915521 -2.1717093 2.2258093 0.28552628 -0.40464336 -3.4932067 2.2986767 6.781081 1.0078648 1.219842 2.8063388 2.3054688 -0.25186896 1.9148626 0.78735864 -1.269733 -0.29634732 0.85881495 0.28590205 1.0097771 1.2741541 -2.0419679 2.2698684 2.7161987 0.1912619 2.9705536 -1.8895702 2.9001794 3.03513 -4.6608505 -0.9908709 -4.4844394 -1.1721756 -5.1805086 0.048970312 0.7940458 4.669329 -4.126882 -4.5974007 -1.8441992 2.5144773 2.771131 -2.908444 -2.7439997 3.0405242 0.49805513 1.7539496 -0.77111125 1.5711958 -0.6178127 2.8973331 -3.0328932 0.9077716 1.1544789 -1.8797795 -3.1055932 0.2556265 3.240045 -0.9019525 -3.0425117 -2.4295526 -1.6013631 -0.64865345 -0.7212005 -3.3895218 0.025485069 2.356984 -1.9661336 -2.5396016 -3.985361 -0.26739693 4.1914177 -0.7389692 0.40434265 1.7613624 1.9552133 2.6909158 4.359016 -2.789118 -1.017356 -2.4251018 1.0745727 -4.455484 4.9015503 5.181453 -1.1171446 0.9270328 3.3456712 -1.9379725 -4.889114 2.9840443 2.0691626 0.38285738 0.803469 -2.398778 7.3529973 0.91443205 0.95523095 -0.9464372 1.380716 4.796506 4.4143033 -6.3719897 -0.3908625 4.09054 -0.2588628 -0.047323972 -0.7067794 1.9949319 -3.2197073 -1.0372657 1.6762598 -0.5928372 3.0981832 1.7934042 2.7812397 -1.3976226 -5.4623795 2.2851055 0.38250545 -4.0145764 2.702907 -5.346408 3.6994948 3.4697566 -4.4819965 1.4251367 -1.1666265 4.1930027 0.5696543 -0.24914311 0.6901983 -1.0975043 4.4395976 2.585002 -1.4601552 -5.366105 4.951409 -0.763507 -4.189549 1.6341648 0.8316952 -0.9941979 -3.7138283 1.0376704 0.16355544 2.7846177 4.3201528 5.9276705 1.2449036 -0.913625 -3.589516 2.4959738 3.4418073 0.6051449 1.8954132 -0.34474564 -4.042032 -0.1962274 1.4760063 3.405088 -1.6795774 -2.194353 2.5759294 0.3406409 2.521986 1.7783749 -1.5135524 0.30916476 1.0349869 -1.1380788 3.2184963 -0.35266 -3.5606802 -2.7357543 1.1725906 1.7565781 1.8479347 4.5445886 -3.8749592 2.119021 -4.663567 1.4161224 -0.026410524 0.6674855 -3.0900767 2.7738495 -1.533072 3.629784 -3.362915 -2.3742404 1.9872291 -1.7232643 2.709349 -2.5425713 -0.9589869 0.18757086 3.0756428 0.8639636 -1.3435028 -2.3985853 2.120045 -1.4776402 -1.945714 2.2368007 -2.972044 2.7537296 4.226745 2.55471 -0.34540838 2.4314659 -2.366062 -0.6162456 4.0763264 -4.0588217 2.3787253 -2.2665882 1.8565856 -3.3201716 0.4797951 -1.529335 -0.6057427 2.9817057 3.600419 1.8275628 4.8613834 -2.0779622 -1.690437 0.3512421 3.4159303 4.483004 2.2483764 -0.4013747 1.6009051 0.49150947 -2.0130444 -0.99731416 -3.8217428 1.3520029 -2.6412477 -0.8326469 2.9624908 0.87544024 0.2800361 0.35815552 2.2649958 0.14506523 6.604452 0.82898957 1.1938335 -2.1673806 -0.866635 -3.336725 -0.5512178 0.4466853 4.338779 2.2116008	N(3)-fumaroyl-(S)-2,3-diaminopropanoate is an alpha-amino-acid anion that is the conjugate base of N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid; major species at pH 7.3. It is a conjugate base of a N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid.
9956119	-3.589748 10.132835 -4.6958847 -6.147095 5.7388616 -4.249312 -15.334282 5.6442065 -1.9877701 1.7066218 8.365623 -8.185508 3.5074253 12.294319 4.75482 -4.545598 3.0314717 2.467174 -19.525791 5.716304 -7.5365605 -3.0123136 -2.8153236 -9.778542 -4.2405577 0.9128265 -1.0119528 10.223263 -2.9342582 -8.168303 0.53657377 -0.22922997 6.982805 8.850043 3.1668496 8.6403 4.5680614 5.0984144 3.821835 -5.065549 -2.7750494 -0.7606136 -0.5861338 -7.712912 -5.428673 -5.084936 12.757254 -6.8633494 -0.1134699 4.781458 8.9472065 0.09797587 7.9157777 7.717119 -1.027276 -1.3457823 -2.3285308 -5.8188295 -7.8669033 -3.0075848 -1.8649791 0.46348616 1.499077 3.699798 -3.1131713 1.0215398 0.2527615 3.6269088 -4.319372 6.2030625 1.2639608 4.5468435 -4.6722794 -3.5775957 -5.9903364 3.205143 -5.5660806 7.1094394 12.838295 12.587305 1.9415243 -4.973097 3.0126884 4.8161826 -4.2654624 0.779994 2.3524895 -1.4705172 12.067774 -4.6895504 -6.963646 -9.891053 -0.323879 1.3467793 2.7608085 2.5019193 -0.49933398 1.4061896 -7.944646 4.1684575 -1.5225852 -4.2259197 -7.742458 -2.5045702 4.791732 0.7083194 2.551473 -2.492555 0.3474983 6.482318 -6.006268 -6.105551 -5.9936547 -7.684259 10.316844 -5.223413 5.4746766 5.168471 2.2942283 10.432999 6.996839 -7.135724 -10.975042 -2.625598 12.969283 -7.3854136 14.367705 3.8042328 1.8028678 5.2862916 7.718605 -2.2930937 -13.438857 5.856752 13.68352 4.65521 -3.920591 -7.8324084 8.199088 12.02419 -1.305854 -3.2356076 1.2374578 7.0003653 8.594815 -13.641961 -7.24389 6.4867773 -15.788373 0.120528296 11.914663 -3.768826 -15.152738 3.3646872 -0.49885237 -3.3801084 7.5057864 1.8084128 -0.55506754 -10.84981 0.81854343 -1.8199396 -11.276952 -2.8734672 8.160169 -9.841386 14.588177 6.158895 -1.7554641 -4.17894 -5.1374345 -6.4806876 12.789418 -7.4420815 6.5022345 -7.4213595 4.9168444 -3.1763897 -5.5243917 0.059143167 8.231042 -1.2763348 -0.84415376 -3.775095 9.527623 -0.14967506 -9.231899 6.3497186 -2.0514402 -1.5446271 17.272537 -0.9431783 -4.723028 -4.1257067 -7.3209915 -5.4303617 -1.1764796 -5.994946 1.8606092 -4.6677847 7.720957 -13.1598625 5.052868 4.382525 -1.3296428 5.5569553 -1.5901512 -3.1983154 12.136009 2.4901786 -2.7774508 15.461633 7.7519855 7.351558 9.513055 6.169411 -1.9318769 8.280659 -2.8376324 -0.5296658 5.9709454 -18.499779 -11.194672 -4.779837 -9.034567 1.5172642 11.132506 -11.947388 6.449022 -6.359192 -3.9924276 12.96896 2.6862733 -5.728525 -1.0423628 4.153276 0.10625541 1.8225842 5.670414 2.6311352 3.6864512 -11.899931 -5.088378 0.28307882 0.20276593 -2.073338 11.203058 0.02705176 -5.32453 2.8334565 5.040652 5.684799 12.0323105 -2.7368689 -8.905157 -0.9465931 6.794969 -7.759718 1.7364779 -11.022005 -1.7260978 -3.619525 -10.314929 7.338335 -9.016565 -1.3573271 -1.6719514 3.709634 2.8046842 4.49486 3.4261246 -0.75391704 4.1042943 14.109843 18.203089 -11.22252 6.836412 7.9170647 -0.1816308 -0.80160946 -10.078963 -11.150636 -5.7567987 9.270866 6.8192086 -2.5419068 3.0630035 -2.6664424 4.617905 -5.592573 4.504595 5.6667686 6.295923 -6.260057 4.079367 -5.5130725 2.75393 7.5581703 -0.1654464 3.833653	CHIR 99021 is a member of the class of aminopyrimidines that is 2-aminopyrimidine substituted at positions N2, 5 and 6 by (5-cyanopyridin-2-yl)ethyl, 4-methylimidazol-2-yl and 2,4-dichlorophenyl groups respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of imidazoles, a dichlorobenzene, an aminopyrimidine, an aminopyridine, a cyanopyridine, a secondary amino compound and a diamine.
8164	1.3700366 1.875122 0.5299868 -3.0521598 0.08415164 -2.0342302 -1.8032365 1.7089605 -1.7257257 1.8895972 2.8781545 -3.0391338 0.69915587 -1.1135375 -0.82548046 -1.9217427 -0.1578015 1.5836914 -4.4553947 -0.74457157 -1.3361757 -2.020702 0.20771055 -5.064293 -1.3258147 1.1322498 0.1051886 4.2557974 -2.2606401 -2.756037 0.85092026 -2.4211411 -0.9589268 2.3385367 3.1739264 2.0914204 -1.9438219 6.062292 -0.20375918 2.2653434 -0.82646954 -1.512918 0.010779925 -2.1835797 -3.5374804 -0.67937815 -0.9409478 1.5315597 0.57972044 3.4779706 3.630507 0.63271326 2.111289 2.5243912 1.8833854 -2.9633427 0.87593603 -1.3081553 -0.022948094 -1.4228487 -0.9884399 -4.078385 0.68731487 5.61148 1.8064067 1.2345108 0.41666952 -1.8065896 1.6978987 0.14702383 0.004723087 -0.60897875 -2.986821 2.3482702 -1.0938551 0.19841193 -1.9145505 3.0058937 0.56403923 0.54383117 -3.508284 -0.8344814 -0.21303843 3.2207432 1.2014419 -0.6755164 1.4148467 1.1001034 6.1969213 -2.4943578 0.6361419 2.7534463 1.7170415 0.21004781 -0.023769058 -0.56303525 1.9836215 -0.44346684 3.0202575 2.3215003 2.5746818 1.2843133 -1.970063 -0.3401198 -4.235476 2.2725027 0.67089015 -0.6553463 0.8290463 4.6730595 -2.0410552 1.7729182 -3.9899437 -0.76050097 1.4557866 -0.42864516 -0.13863897 2.5728204 2.389346 4.013289 3.960533 1.4144843 -2.0028136 -0.68651927 1.0971907 -6.8719826 3.8832011 4.5636964 1.1243963 3.7347577 5.052357 -2.5899873 -3.2038107 3.2818096 3.486514 0.38265818 1.8145009 2.1700883 6.818181 1.372757 -3.251272 0.366301 -1.4585178 1.8512213 4.9430676 -7.753693 -2.2186742 4.7990413 -3.4536772 0.92775536 0.80530447 0.56428784 -3.2669156 1.568167 -1.7494993 1.4858294 2.9431612 4.5141635 6.8000336 -1.0837077 -5.4608755 0.73377895 -2.7403598 -3.7572632 3.1260352 -0.028028741 3.5927427 4.8052406 -3.9101996 3.4711785 3.3314092 5.5241 -0.19674101 1.5523849 -1.440347 -0.781666 6.323167 3.9433346 -5.2727866 -5.839967 0.3287268 0.7625095 -3.004168 0.595891 2.4328034 1.7161024 -1.5304574 1.156462 1.3766786 3.205149 1.1906965 5.688072 -0.40316725 0.21061878 0.5336822 -0.24692011 1.5260952 2.9793417 2.0649903 1.4137226 -3.4073167 -0.69724655 0.9352957 2.8375354 0.045319106 -2.696815 0.56009585 0.7208684 -0.042546444 1.3892394 -2.4349723 -1.4126799 2.1184156 -4.493403 0.3909361 1.0244833 -2.8536637 -1.0148916 3.5408885 -0.053006053 -1.3642348 3.0561209 -3.166983 2.355055 -7.355125 1.1442178 -1.9430618 0.67617476 -2.4420807 2.6882858 0.5308799 1.5097828 -2.2179725 -2.483629 0.39902207 1.3617878 4.626028 -0.039308105 -2.6672246 -0.14366288 0.27130944 0.14322756 1.8041868 -0.89568186 1.1204994 0.77899146 1.9117243 -0.2797493 -1.8141226 2.2035422 2.2416596 -0.18638194 -0.289449 0.4880597 0.38848078 -1.2816951 1.7304153 -2.8759942 -2.1611173 -1.7953577 0.87406904 -2.2832422 -0.92743933 -2.789788 2.3153696 0.46699488 -0.68166184 -2.110752 2.7037082 -1.3613237 -1.9623209 -2.522673 1.4642887 2.0271628 0.65437293 3.609663 -2.1464968 -2.1921725 3.032402 -0.8925774 -2.887644 -0.41851306 -1.4719214 -0.8764316 3.5908694 1.2369531 1.6329286 -1.1333412 2.8267632 2.566011 4.304493 1.4939888 3.5377111 -0.8399984 2.0990462 -4.7232103 1.4156154 -0.31267744 1.6046737 2.7282648	Octyl acetate is the acetate ester of octan-1-ol. It has a role as a plant metabolite. It derives from an octan-1-ol.
6971009	-1.5296404 1.4062139 1.480046 -2.6314495 0.56845677 -4.954088 -2.928361 2.0451999 -1.167778 0.78778887 3.1235206 -3.3142169 1.689318 1.222941 0.10586944 -1.047295 -3.2342367 1.7233231 -3.9246829 1.5804366 -5.4988375 -1.9603344 -3.1702023 -3.2876322 -0.7811749 2.1255343 -0.050564274 1.6622252 -1.6023359 -2.5542386 -0.4451034 -3.3699315 1.100639 0.7737236 1.1535424 0.67828655 1.4361361 1.4534788 1.6229291 2.9817526 -2.031497 -3.6069105 -0.5887778 -0.050834164 -2.5223556 0.39761934 1.9693872 0.17100851 -1.6317235 1.589601 3.9049423 -0.011804141 2.5320249 1.817196 1.1752009 -1.5819844 1.263369 -1.6889619 -3.1823668 -0.22807989 -1.3572936 -1.1808182 1.4316212 1.2662673 -2.0840902 1.416488 -0.00033721328 -0.6853559 0.988829 -0.49059126 -0.34668046 2.9545665 -1.9092184 -2.1895614 -2.7006207 1.4450493 -3.0685437 -0.94712543 0.43955582 4.193444 0.053622544 -0.78493494 1.053226 1.5852793 0.100527175 -0.7526656 3.791352 2.2009459 0.07141635 1.6750921 -2.0171776 0.2584142 -1.4256678 -0.64239496 -2.4926324 1.1277896 -0.49244484 1.2168859 -3.602553 -1.4920274 -0.10563045 0.61111677 -2.417849 -2.6397576 0.47485226 -2.146512 1.82166 -2.0564806 -0.435048 1.6218538 -0.24571823 -4.0205064 -1.3346208 0.11084287 3.4477537 -1.2413163 3.3188877 0.80207014 4.1349545 1.758115 2.7922149 -1.1657187 -4.234124 -0.3664907 2.1688924 -2.9630435 4.17881 4.2152596 2.539155 -0.11022839 4.413663 0.39517766 -3.877139 1.0280712 3.7646308 1.8551828 0.8186071 -3.4870207 5.2586536 1.9971331 -0.07491197 -0.45801622 2.5660324 4.901292 4.635561 -4.437838 1.7524866 1.5435339 -3.5287623 1.2345096 1.5603853 2.2710724 -6.7291303 -2.1362438 0.64041424 -0.71766716 3.936838 0.6115577 1.646385 -1.6828439 -1.5457109 2.7338262 -1.6374607 -3.8148036 1.5581478 -6.671509 3.523091 0.53117514 -1.8741554 1.2402843 -1.9704474 0.6163234 2.0811577 -2.1701605 1.601555 -2.3515918 3.0210955 1.108728 -0.5619799 -4.404014 4.2733254 -0.121706635 -1.6569074 -0.6754941 4.1303463 -2.276402 -3.6192174 1.9463292 0.60578185 1.7754936 7.6665416 4.629587 -0.60173273 -2.068752 -4.4135823 0.47352186 -0.6505335 -0.42407647 0.31366065 -2.0742288 -0.30958134 -3.085905 1.8477821 0.9779985 -1.2468266 1.8493291 1.9953228 0.82142836 3.6059341 3.91974 0.48219267 1.8787966 0.83587873 1.9835831 2.5817747 1.1736723 -2.639501 1.4380937 0.12125421 -0.09592129 1.3095614 -1.9923477 -2.6418867 -0.5585627 -4.718064 -1.0077964 0.52545315 -2.69703 -1.2360232 0.19645977 -2.5874417 3.6590767 -0.9734474 -1.874113 2.8614008 0.18361634 1.64169 0.2351574 1.7494531 2.089764 2.68619 -1.3127191 -2.7046895 -1.2083697 2.1277409 -2.491152 0.39917558 2.1680803 -2.7585952 1.7602926 2.8569875 2.4878163 0.36132273 2.1090422 -2.917401 1.3725601 2.8952293 -6.1045966 1.5990292 -1.0331895 -0.02930735 -1.1914012 -0.10131742 0.6277061 -1.2172384 0.70564216 1.0083387 0.5700582 3.8972354 0.3968495 -0.9888036 1.172545 1.699083 4.5291176 5.50841 -3.3347366 3.1585798 0.8006503 -3.322548 -2.2355518 -0.57560396 -2.236212 -4.0294204 1.3946644 4.1580753 -2.2949188 0.14891988 -0.044209003 1.5971518 -1.8550866 5.9537644 1.9866378 1.3931357 -2.9732225 -0.7213305 -1.4408361 -0.8884189 0.044648897 2.8487725 0.78711194	L-histidine zwitterion is zwitterionic form of L-histidine having an anionic carboxy group and a protonated alpha-amino group. It is an amino acid zwitterion and a polar amino acid zwitterion. It is a tautomer of a L-histidine.
84671	0.6802592 8.468615 -8.277953 -2.0973148 4.8042345 -6.50531 -10.8419285 3.370967 -11.330683 11.734269 11.900444 -10.957595 1.1462619 14.665886 12.238323 -5.7726116 1.2628562 -0.5890275 -15.573542 4.878521 -6.733853 -7.030486 -1.2538764 -2.8030767 2.1864445 1.769037 -5.898609 9.5134325 1.6057329 -15.77924 0.14846773 -2.9658701 -0.3780601 5.248324 3.7497458 4.8292217 -0.4921893 10.2362 2.1173832 -2.2593403 -3.5736353 2.8289974 2.9796772 -9.073391 -1.5769658 -0.30868804 12.134602 -9.002284 -2.5822172 3.6266198 12.249022 -4.614695 11.519572 2.6750083 2.7558851 -1.6767366 -3.288497 -8.381505 -7.497897 -0.8053577 5.6665006 -3.8370419 -0.12850285 2.183018 -2.9183145 5.4905467 1.1762981 -1.4826968 -4.2062974 0.29681915 -2.2997825 -0.9751665 -6.0372577 3.4725144 -0.46327645 -2.3565245 -4.2616434 3.5567656 10.283234 5.9502487 4.9026775 -3.0002475 -1.1005931 2.2912788 1.1600107 -3.40809 5.6516066 -3.2010813 7.839912 -0.39293826 -0.6062365 -5.9930887 1.4066846 -2.8316116 2.0063844 3.7356818 1.4462198 -0.014872961 -5.015635 -2.3731437 -6.435512 -7.249898 -3.5913947 -0.9106983 2.0852416 2.4741027 0.6133051 -8.985692 2.8344498 4.900719 -11.118444 -3.3414092 -10.379264 -3.778964 7.575044 3.047607 5.8363485 4.116841 -2.3054903 7.481895 6.5881963 -4.8908114 -2.7486277 0.53299433 10.898211 -14.045677 8.747528 11.163946 0.27871048 7.4542656 9.665793 -1.4145288 -11.457796 1.6871097 2.3008945 7.088906 -0.37827098 -7.0520673 1.2104616 3.5920985 -5.443473 1.27279 1.3038723 1.1971768 11.279839 -4.8748274 1.2142427 0.39116246 -9.059737 1.4767541 10.050745 -12.939816 -18.016344 3.6699007 -5.851509 -4.1577744 1.0833485 -0.24878103 3.6492226 -6.748469 2.1063244 1.5247926 -7.363556 -2.96673 11.263535 -2.8072062 9.449594 10.525766 -6.5478225 -0.4857289 5.6208115 4.489511 6.677212 5.4612103 7.4336433 -4.6321917 10.197371 0.5330069 -10.414882 0.0099526495 9.728913 4.107701 -8.173685 -9.272331 5.2887907 -0.026010111 -18.46159 9.96912 -3.7065105 1.2453249 12.001094 0.7796999 -2.0039563 -1.4363894 -4.5787916 -6.219743 6.741077 4.0907574 0.666254 3.4856172 1.5432942 -16.13453 0.0115835965 0.4504474 3.3068218 3.2853522 2.577674 -4.1150746 7.43506 4.4574585 -7.1243134 14.365158 6.5432596 0.14772914 7.4648857 2.6544685 -2.7622447 8.354632 -0.49790224 -6.5464764 3.2408836 -12.813014 -9.221309 -6.6996017 -6.984463 -0.48096895 9.400783 -5.464605 7.096455 -3.8288624 8.785759 15.054426 3.0503201 -6.555124 0.07523886 4.0679126 -4.621585 -0.29362404 0.6361335 -5.5471535 -0.47720116 -4.3682623 -2.9154289 2.2267983 -9.258298 -3.7210972 7.2981253 2.317593 -8.980735 2.293909 0.97641593 10.863667 8.964553 3.210206 -2.3753726 0.7413594 5.7594233 -0.19522476 -0.9342506 -12.529914 1.6566893 -1.1429586 -9.100368 2.5084887 -6.62453 0.61476743 -2.340714 -2.7078507 2.8600554 9.564351 0.22508767 -2.9545934 2.0883658 10.024067 12.690441 -11.225434 4.315577 10.547424 4.3535256 -4.386083 -9.945125 -9.184261 -2.9243538 13.715243 5.5887055 -1.8639919 7.399152 -2.1581485 3.6483328 2.1542728 1.4359314 5.7450876 8.198975 -5.3584476 4.5514665 -6.9612017 3.6669083 5.4593544 1.2694178 5.3759985	Ethyl green is an iminium salt composed of [4-([4-(dimethylamino)phenyl]{4-[ethyl(dimethyl)azaniumyl]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene](dimethyl)ammonium, bromide and chloride ions in a 1:1:1 ratio. A histological dye used to demonstrate nucleic acids by the Unna-Pappenheim stain, in conjunction with Pyronin Y. It has a role as a fluorochrome and a histological dye. It is an organic chloride salt, a quaternary ammonium salt, an iminium salt and an organic bromide salt. It contains an ethyl green(1+).
126456545	1.6400782 13.437273 -9.200078 -5.471438 -10.708237 -1.559071 -7.1069694 8.090409 -1.7555376 0.7634023 6.700828 -12.508418 12.66128 30.700762 2.5628202 -8.400243 16.737139 1.5323904 -21.209576 6.2373343 -4.971716 -6.956062 -2.4583373 -15.083151 -8.410795 -3.3271837 4.1470923 16.045671 -9.474677 -7.016865 -6.0137906 -1.7906904 7.416877 12.8462925 10.710716 16.247488 3.6214695 9.777677 -0.66242874 3.346127 3.4147491 -6.6190095 -0.12742975 -15.817154 -6.7505665 0.07914254 5.696347 -2.8296545 1.918075 1.9916092 10.956696 -3.840643 7.357309 16.579803 1.297649 -0.8075838 -3.2604284 -9.414419 -3.931456 0.61882216 -0.9616778 -1.1436758 -5.1813045 13.614052 -3.5864155 4.385466 -0.6566942 11.260804 6.038394 -7.3777404 12.516294 6.4830575 -14.191996 -9.380844 -4.2814894 -3.4553335 -14.499687 15.464721 20.824379 19.205322 1.9078431 -11.778508 8.258876 12.122278 -1.2793126 -0.3976465 -1.0159767 0.10721296 9.135866 -10.225949 -11.630735 5.3323584 9.169602 0.19684438 -6.01108 7.72169 3.0487921 -0.4271526 -6.0600495 2.3487504 5.6596975 -16.882332 -17.545275 -8.736572 -0.8487961 2.383577 6.511757 -4.993406 4.149253 0.11957136 -3.4152622 -2.302388 -16.79512 -10.516312 0.40106654 -5.187837 3.4039373 -2.4524884 4.687716 16.053238 11.012361 -2.711411 -11.562658 -8.717283 10.938156 -17.607105 15.797668 -1.1045225 -0.82323813 7.571679 12.61992 -10.223279 -19.144613 -1.1262891 21.70204 1.1108704 1.9004153 -1.6954101 22.069942 18.380949 -5.6804214 -6.7127934 -3.1006021 13.3955555 13.221014 -12.6972 -5.222374 8.7351265 -13.464974 2.166429 3.0685163 -1.3534836 -39.834526 3.414611 0.13704254 -7.8342996 10.094077 11.496505 9.4753685 -15.229624 -8.022196 12.035393 -6.4264603 -8.768083 9.586384 -4.4857635 7.103107 13.225657 0.59855765 0.17771654 -6.533435 3.544737 7.3236647 -5.895514 2.2914648 -2.402519 13.731653 2.8030305 4.9165816 7.355512 9.638152 -6.744644 -6.929879 -7.8915243 11.720997 -13.384747 -21.596676 7.7477527 6.7203074 0.31281957 21.343761 13.513745 -0.21592036 -6.758683 -6.2732067 4.460833 7.7674985 -8.0206995 4.148231 -1.9257638 -4.3494954 -8.837256 6.741618 4.996271 -6.9006805 1.8289757 2.3062518 -11.933068 13.967192 1.8729409 2.2620242 19.925741 11.488011 -1.2687485 15.270614 -5.593635 4.811657 1.3204031 5.945374 -0.21036717 -1.0103514 -5.7597985 -13.387967 5.2406306 -22.643202 -1.5327973 10.090847 -11.656283 1.710398 -10.974278 2.471382 9.773083 6.36707 -13.732593 4.108334 -2.816008 7.8868537 -3.1262345 3.8369775 -1.448125 5.940803 -9.307667 -5.5253773 -7.0274053 -1.1314961 -3.5187697 5.7579694 4.665646 -1.7100376 5.490059 10.450476 6.724073 0.9622263 2.446382 -1.4217589 -2.310386 16.394413 -10.157466 -1.5306296 -14.448892 2.8779945 -12.302637 -12.717181 0.13561845 -18.934996 10.31034 7.897943 -1.435441 2.6098504 2.9419966 -3.5124931 2.3919897 10.58623 13.72104 -0.8402598 -5.135657 6.431329 16.205194 1.7864027 -11.02068 -22.317284 -3.8868759 -12.083189 5.5077987 6.6663938 -6.162466 -1.4951166 0.6736714 13.167207 -4.178235 3.498576 2.6349294 13.884221 -3.782441 1.4651915 -3.284919 4.296761 4.1395254 1.624916 5.710743	Mycobilin a is a linear tetrapyrrole obtained by the enzymic degradation of heme by Mycobacterium tuberculosis enzyme MhuD. It is a linear tetrapyrrole, a dicarboxylic acid, an arenecarbaldehyde and an aromatic ketone. It is a conjugate acid of a mycobilin a(2-).
71297292	-10.064222 37.100292 21.659407 -1.1939127 4.7626615 -96.98325 10.298953 -1.869096 59.902832 19.330128 -4.0177946 -25.034714 -47.566944 35.610348 26.062464 -14.820973 25.443346 -40.166946 -117.2723 55.647278 -27.265587 -69.47115 -53.426678 -24.198181 -46.399204 12.1255245 10.597558 28.79555 7.938788 -26.981867 10.402887 -7.2938857 15.2840805 41.968544 84.085495 -2.2102134 -24.134178 49.43825 10.848456 -0.9159789 -55.785034 17.682884 -10.477424 6.277253 -13.780149 1.5586395 -4.905318 33.73658 -4.7144065 101.340485 33.75866 -15.069608 47.588795 5.341004 73.41162 1.5692642 -19.431587 44.99598 -18.913446 -9.9252825 19.370289 -36.277874 1.9482636 27.25978 -27.60509 -2.9971402 18.82021 19.89423 -4.685664 -38.586872 3.0203881 22.761515 -44.019222 23.52406 2.5236516 -31.09371 -80.06051 56.838223 -7.3241687 11.239845 -41.168667 -34.561157 -24.266443 12.440527 25.197252 -8.368176 45.215088 13.899831 36.74617 -18.489834 -4.4941444 -3.2372992 -2.2629926 12.889386 -6.833233 -26.921143 41.021065 15.32721 0.8301578 -17.432728 45.483944 -2.8412573 -66.01761 -1.8063402 44.725605 22.24941 -1.880383 7.9427223 9.303273 21.28794 -33.3464 31.607882 22.43225 -11.302417 71.333206 -45.433952 -23.080013 22.62127 51.130226 38.12246 47.56899 16.46203 -58.47454 -17.338621 29.402584 -96.48344 75.606 37.367294 -60.14216 37.959675 -1.3347186 17.70197 -55.28875 76.8386 104.05027 24.100487 27.7453 -16.135014 69.77575 65.39403 -41.772236 0.8966103 19.813599 19.3312 107.62995 -33.95774 -38.377716 77.360954 -60.885036 12.632751 46.162518 20.51998 -44.83319 16.970266 -2.242012 32.314075 88.09804 49.149647 93.88216 -20.11091 -86.96889 5.2620425 -40.576126 -1.9673405 29.220509 -12.124146 137.51328 34.949963 -49.295464 -0.6852081 38.375393 52.767967 39.635227 -14.65286 -15.143276 5.261279 60.22078 57.14991 -13.6665745 -7.1550794 -53.296467 12.373132 -47.468525 -0.15360153 6.3862247 -18.691668 18.02882 -41.810707 15.70588 -6.597554 30.745813 25.850618 10.427753 33.913467 3.8333166 37.454536 6.8773985 4.2462654 9.503524 11.315505 5.837945 -6.6176567 26.935747 64.446396 27.787584 -5.7075853 -14.887438 2.6909347 -3.505565 40.765034 10.341472 -13.002025 -39.55338 -20.759161 -26.66079 40.057518 -10.203883 1.8669623 24.185083 -32.26693 -12.566679 -8.089861 -0.3651812 45.57211 -18.701029 -48.403755 -47.932667 12.996444 25.104368 21.62451 1.8674212 12.400873 16.164154 8.648867 -12.413904 6.2032986 56.473976 -3.4873562 -66.98459 -29.69819 -17.391855 -9.685421 -2.6408439 -10.053204 42.081734 12.983268 6.597129 -35.94047 -11.362459 -9.612819 15.072083 15.794033 -31.828983 26.533752 34.351494 42.828903 -1.4461981 -72.99701 -33.73422 18.341982 -36.48363 -30.948664 14.401374 -4.9969387 10.786282 -22.354843 35.279022 24.913635 45.783096 -8.799906 4.8276663 4.8944764 4.5794034 2.6460662 75.49758 70.68549 -5.973889 -34.03083 35.506012 30.749407 6.4586368 -17.247202 8.222268 -0.16925319 48.15534 -43.126877 -29.216373 -21.70507 58.746277 16.8216 20.217175 -26.605343 84.11307 -5.5575266 23.900675 -68.39897 -11.639052 -19.314293 39.77618 18.446264	Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc is a high-mannose oligosaccharide that is Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc in which the hydroxy group at position 3 of the initial mannosyl gruop has been converted to the corresponding alpha-D-glucoside. It is a polysaccharide, a high-mannose oligosaccharide and a N-glycan derivative. It derives from a Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc.
86	-1.266959 2.733661 -2.1632957 -1.4649677 0.47574353 -4.715683 -2.6106749 2.289975 -0.46703976 0.97304004 1.6356188 -3.7197497 0.2103223 2.3631065 2.3040974 -0.31542242 2.0175495 0.081226416 -5.9089966 2.393772 -1.7826382 -2.753272 -0.055530533 -3.6633606 1.1207987 -0.9948688 -0.45336854 2.764571 -1.3614056 -2.7122912 -0.5293616 -0.7857607 2.0971918 2.8210754 0.8154408 3.265091 0.5558309 1.4407183 0.69751966 0.55286807 -2.06999 1.8367856 0.58787227 -2.2829087 -1.7555283 0.12400772 3.0637803 -0.84185916 -0.57418585 2.8238773 3.1456864 0.13260718 0.9804612 1.9357412 -1.1775743 -0.22545831 -2.1565876 -2.5408833 -1.6370862 -1.4005485 -0.31782734 -0.91287947 0.3290385 0.698315 -2.238748 1.298744 0.5835804 1.5848153 -1.6263853 2.6926584 2.0307205 0.9910413 -2.2029777 -0.28199643 -1.4287112 -1.5964491 -2.926551 2.8561668 3.9154358 4.176606 0.43709642 -2.8441868 -0.28917152 0.7800546 -0.4208712 -1.2858776 -0.56123984 -0.1850082 3.265918 -0.8416961 -0.69781035 -2.9135334 -0.039602116 1.4211663 0.32016706 0.8539301 0.9928951 -1.2700924 -3.8577592 -0.52225405 -0.16747387 -2.2585428 -3.6108444 -1.1388279 2.13374 0.026490256 -0.29831558 -1.5102432 0.99831736 -0.8550189 -1.7604699 -1.5570719 -1.9426469 -0.8339938 4.034009 -1.6545663 2.0704498 0.6957267 1.0180135 3.5686538 1.2580346 -0.9329333 -3.6197467 -1.0402554 3.0285592 -1.825981 3.078401 2.8707447 -1.3344036 0.58418286 2.5365434 1.2421547 -4.196303 1.1441215 4.0022573 1.8873801 -1.2641478 -2.0733097 2.8012598 3.133522 -0.64793 -1.1285439 -0.80588675 1.7545086 5.4991693 -3.757554 -1.4371911 1.7610362 -3.222789 1.0862355 4.4414845 -2.4524162 -6.3077536 0.8487437 -0.8972662 1.1843045 3.970345 0.15537544 0.29915124 -3.4708726 -1.1013649 -0.96686435 -1.6135342 -1.1843181 2.9423862 -2.86479 6.598834 2.276866 -1.7527626 -2.1691356 -0.1384575 -0.50608164 4.226016 -0.86631334 1.9112103 -0.4856238 2.8790972 0.7837604 -1.7746052 0.13166693 3.2929637 -2.1231093 -3.5993931 -1.7458231 2.421612 -0.023727521 -3.008325 0.5487185 0.16075002 0.5911912 3.7511141 -0.47312975 0.6625079 -0.19676438 -4.317845 -0.14977524 1.6937041 -0.8212322 -0.5497776 -1.5821215 -1.1029782 -4.3629656 0.88499504 2.1411889 -0.388373 0.010343201 1.6070718 -1.77365 3.963262 1.8727297 -1.1077416 4.194596 0.3114453 0.9636799 3.0883834 0.057856947 -1.4946032 1.4251488 0.720416 -2.3677385 0.5697366 -3.3602448 -3.8254156 0.5305493 -4.3863955 -0.521938 1.8013515 -0.74374163 0.24076357 -1.9854825 1.5108982 5.079187 -0.513111 -0.47118938 -1.3978827 0.644545 -0.3389234 -0.36344734 0.403786 -1.0842147 0.197044 -2.1448054 -1.7702824 1.2550644 -0.19049853 -2.6394892 1.4863769 0.10259216 -1.134813 1.6445354 2.1549883 2.5613742 0.7630974 0.43497652 -1.6952983 0.38718164 1.6819487 -3.922751 1.3646313 -2.684481 -0.47098896 -2.2322066 -2.634803 1.3225629 -2.630332 -0.8494289 0.7628189 1.375473 0.5833039 2.0434206 1.6620607 0.4800865 1.1507704 4.733822 4.2078667 -1.773916 1.8048959 1.6267228 -0.17834482 -0.16837877 -2.9981506 -2.964743 -0.7637889 2.0742474 1.8423913 -2.9813833 2.3741193 -0.13653043 1.7574782 -0.7144076 2.1249468 -0.8527272 2.9518397 -1.3193508 0.3585106 -2.9320583 1.6126384 -0.42068946 1.0470022 1.747476	3-hydroxyanthranilic acid is an aminobenzoic acid that is benzoic acid substituted at C-2 by an amine group and at C-3 by a hydroxy group. It is an intermediate in the metabolism of the amino acid tryptophan. It has a role as a human metabolite and a mouse metabolite. It is an aminobenzoic acid and a monohydroxybenzoic acid. It derives from an anthranilic acid. It is a conjugate acid of a 3-hydroxyanthranilate. It is a tautomer of a 2,3-dihydro-3-oxoanthranilic acid.
135921686	4.912099 13.576969 0.98380667 0.7907338 1.4762572 -14.175913 -0.18907516 9.381503 9.216053 4.735617 7.8094277 -7.0412064 -3.9740984 9.146552 0.7394419 -5.5309377 2.99422 0.43792665 -17.942663 6.9685316 -10.281404 -11.547746 -11.712366 -2.6117218 -11.245147 2.2029252 -1.9196007 6.4657326 -3.5869603 -6.9843974 -1.7303723 -1.9511582 3.4664538 8.643155 13.259259 3.0547564 0.9096028 7.191577 -3.2436094 -3.4290314 -6.0382156 3.458549 -2.896584 -8.092028 -7.008629 2.4897597 4.624268 0.38165545 -1.1852529 -1.3569026 12.625675 -6.1804366 6.7781167 4.8659043 8.52827 -3.3000975 -2.4517455 -3.455319 -10.395539 -5.2216463 5.2308865 -2.6943042 2.106759 8.021696 -1.3852626 -0.16086696 4.3380475 5.34564 3.443306 -3.0029962 0.5539073 4.673775 -13.027436 0.6573397 0.60078406 -0.9712764 -11.523075 8.782033 4.9508963 5.359917 -1.4999865 -9.214317 -0.76548845 2.208273 -2.6811504 -0.9822096 11.294473 5.9088693 8.401544 -4.952202 -2.8355715 -0.39430034 2.14749 -1.2162681 -9.490035 4.8476586 9.8009815 -1.9772203 4.0759 0.33770648 6.5036592 1.4046015 -11.26122 -0.5794494 3.5796442 -1.9846027 4.950605 -3.9190655 2.557283 10.59472 -9.211294 -2.9181273 -2.1280773 -2.0064037 17.215612 0.61819047 -0.5763267 -5.2236023 9.272848 5.7846313 11.105004 -1.5494969 -20.39997 -0.3359382 8.372156 -13.852431 16.610878 7.386537 0.0032039657 13.17371 4.8904276 0.7924547 -12.868978 9.161538 19.556656 2.9119554 12.270209 0.5252265 12.844742 11.012002 1.4023638 -4.6930356 -1.173537 7.6124496 14.550896 -5.4095683 -1.9963794 16.95819 -10.06227 0.75413424 8.884297 4.767316 -19.679193 -3.687692 -0.75160307 3.357563 14.364561 10.2866335 8.166587 -6.5823264 -5.198956 1.9936776 -15.828215 -3.0659635 4.244355 -9.439359 17.763487 5.7456946 -12.187905 -3.2040496 4.7204123 6.8920774 8.307918 -7.4301887 -1.8286173 -4.4942403 11.801268 6.04314 8.855617 3.3683562 -6.0085807 0.8175131 -5.8613167 -4.9994836 4.4887114 -5.4620237 1.3176097 0.16606021 3.9020798 -4.128035 8.36271 9.461892 1.4487597 0.25971067 -6.294867 3.0106792 5.5361915 -4.3504214 -6.3090615 0.35770714 -5.0056725 -7.8125076 7.798829 12.760514 7.6006384 5.8803973 1.7667466 -2.6511805 8.246696 9.006424 1.8482419 1.1745577 -2.3348844 2.0037124 -0.6552744 2.8700721 3.1533463 5.206615 5.878081 0.41386172 -2.5870733 -13.081058 -4.039595 1.4582318 -7.857938 -10.878658 -1.8385751 -6.167967 1.7722208 -3.5471206 -1.9273653 7.2952695 0.8577162 -0.16302116 -1.6597023 -2.0967317 9.866514 -4.323123 -0.28374928 -3.7611387 4.3453245 -5.3964734 -4.1779995 -3.693658 7.3861904 -2.4438808 1.6422361 -0.2296729 2.5771694 -1.4935868 7.0801125 2.0355837 1.7484769 3.648543 0.74033284 8.051521 0.10384213 -11.725213 -2.3176477 -0.83050257 -2.1588728 -3.5444677 -2.3931334 -0.053549305 1.7006354 -3.5058348 0.27243578 1.2035824 4.004218 -1.4910948 1.8386263 4.7134004 5.4828095 -3.3964558 12.708116 4.953235 4.232557 -8.348247 -0.23722883 1.6774143 2.534061 -8.796211 -8.740439 1.0886072 6.570804 -9.628066 -2.7432287 -3.8137121 4.534273 -2.1309006 4.226541 -3.0535257 11.203859 -4.526354 2.39033 -8.226383 -4.7556314 3.3278716 3.694203 6.7594943	(8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate; major species at pH 7.3. It is a conjugate base of an (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate.
53477607	3.5680134 15.22644 0.7677641 -9.290946 2.5310624 -15.15205 -10.355609 10.956767 -0.49431878 5.892078 16.20422 -13.669377 1.2013158 2.3889937 4.5002947 -3.7324083 -1.9008276 0.9501103 -13.324142 7.8921604 -12.809446 -15.379972 -3.3664138 -15.719993 -6.663246 2.7325149 1.6266599 8.054542 -7.1186533 -9.852978 -5.226246 -7.583976 4.6519184 7.7456374 1.9681499 15.071566 -1.7914712 14.828335 1.493103 9.545946 -8.223351 -6.353368 -1.0862651 -3.4122255 -2.4730601 4.8637743 11.040492 -4.2179337 -8.209933 4.795009 15.73222 -1.9064931 6.4877815 11.94265 5.3522573 -6.6092815 2.6788797 -1.8278204 -8.267067 -0.7622691 4.2015276 -3.0812702 1.3619809 0.71920085 2.2158842 5.6380873 8.275574 7.2099113 -0.47722217 1.9101455 5.0482526 -5.6479454 -1.8238436 3.918339 -6.313541 -7.6529703 -3.8781345 7.03654 18.812176 3.03297 -4.44099 -15.130056 -4.745329 3.913258 6.1912627 -7.5512443 -4.782462 4.6400948 10.130064 2.146735 -1.4808804 0.48619235 0.45740145 4.2191086 -2.1992393 2.1597342 10.239863 -8.639999 -5.93406 4.865218 -1.3159616 1.7393398 -7.9562874 -2.6177723 -6.699288 -1.7764251 0.86504704 -8.848745 9.552743 4.0867367 -14.850921 -0.6663868 -4.402551 1.5960515 3.9757977 -4.5145745 -8.939846 0.58643585 3.4664624 14.216909 12.634045 -2.6862838 -11.562864 -14.049431 13.243018 -8.27676 13.178451 11.374364 -4.2625527 4.204565 2.2130547 -10.018654 -12.16859 7.763034 5.493885 5.3119755 2.1402273 -14.039469 16.229664 7.0853844 3.3701093 -4.260741 -3.6747622 9.148877 16.840279 -11.681444 -3.7973218 17.266094 -6.8622046 0.7617813 8.967077 -4.633003 -10.550446 -3.816752 1.4110713 2.1860943 12.379329 3.988525 3.1144645 -1.5737846 -10.76706 -0.667836 -11.909071 -2.2189806 9.960531 -8.178077 12.588365 10.732862 -14.438132 -8.379087 6.543233 3.8962028 10.056315 -10.637328 9.3655205 -1.6821868 21.24268 9.974772 -10.455456 -0.15351865 6.4383044 -2.3360171 -11.181151 -2.3548157 2.7778783 5.916728 -10.4632 7.0901785 1.9692235 1.9230403 9.828859 8.67454 -3.3103018 -3.5204184 -18.514353 -1.7768649 3.8911297 -0.014258981 -1.2254378 -3.8009818 -12.1389065 -11.194181 6.589755 8.891629 -2.907556 -4.085231 5.9238863 -4.2027593 7.087305 10.622557 -8.317615 11.631703 0.47435874 3.3049383 7.546507 -5.706167 -5.521334 -0.4007311 1.4582944 -3.1945348 1.8801223 -1.1607883 -13.045999 -2.4269075 -9.593935 -2.4834898 18.639622 -9.53443 3.1532478 -9.067825 -1.734931 15.998378 -0.07761821 -2.6441045 2.251567 2.8087392 -3.330689 4.537116 5.307579 3.2161365 6.4636645 -9.670147 -7.10728 2.4525814 4.3565474 -4.0273395 14.059186 1.1274784 -9.413509 9.072081 4.9420877 11.577466 13.420119 -5.040824 -14.332026 -8.324953 12.027545 -13.115592 3.312254 -16.346697 5.272419 -9.444456 -0.63859445 4.8609324 -7.5547433 -2.315722 2.7839284 4.642178 8.961921 4.1679134 3.8184395 3.3325162 12.588954 17.781408 18.897411 -4.867304 9.76342 0.74411273 6.187209 -2.0717266 -14.073164 -6.6437693 -6.412921 3.2470207 12.860647 -4.095831 3.163517 -0.8654477 4.6247993 -1.3610542 16.629934 3.9256685 7.548661 -7.159951 12.096839 -5.043771 3.0278914 -1.6538417 6.215824 6.8603086	N(1),N(6)-bis-DNCP-1,6-hexanediamine is an N-substituted diamine that consists of 1,6-hexanediamine bearing two 2-carboxy-4,6-dinitrophenyl (DNCP) substituents at the N(1)- and N(6)-positions. It is a C-nitro compound, a member of benzoic acids and a N-substituted diamine. It derives from a hexane-1,6-diamine.
53262328	-0.17636481 2.61226 0.28342265 -3.7472825 0.6796703 -8.030944 -2.9927194 3.2687113 -2.1319737 2.1123571 4.6371675 -6.608768 0.34991342 0.94045293 0.7829995 -1.8301096 -0.56928104 0.72590595 -6.6908536 2.0373626 -5.2839737 -5.6617336 -1.7232084 -6.1497188 1.4054229 1.3898425 0.8815809 3.8816776 -1.62996 -4.2889004 -1.0379441 -4.9174933 1.2648993 3.3631654 1.2987933 2.9923801 0.028000064 2.988535 1.2702879 3.6679313 -3.396699 -1.3551193 0.35821337 -1.9251996 -2.9447174 0.8924595 3.2980573 -0.4255944 -1.8918754 4.3230624 6.066767 0.6971707 2.3407626 2.644709 -0.26894718 -0.71086097 -0.8503911 -3.3440387 -2.494787 -0.62133217 -0.58990216 -1.5771793 0.6691995 0.46477914 -2.849824 1.3846338 1.9057049 1.3473114 -0.7020921 2.5672991 2.0448458 2.1281703 -2.6262212 -0.33709466 -3.3455777 -1.2630615 -4.346782 2.4338431 3.50254 6.0304832 -0.8931644 -4.424537 -0.9998304 1.6634319 1.233541 -2.9027822 0.47357252 1.8668157 2.6577077 0.9053295 -1.1103213 -1.8334445 -1.3248054 1.2932479 -2.0935125 1.4997488 1.3900096 -0.9501507 -5.160895 -0.96776885 0.41823122 -1.715797 -4.487185 -2.421824 1.2815601 -1.1648006 0.11207782 -3.0547028 0.88177043 0.5004881 -2.6864622 -3.05898 -3.2124176 0.6645666 5.9302387 -1.5062606 3.4825406 0.15960996 2.772959 3.9096646 3.27955 -2.0995445 -4.8230906 -2.0635846 2.87692 -3.637579 5.350541 6.397636 -0.4019189 0.057622343 4.9154515 0.5409899 -5.1614656 1.7308844 4.168249 1.745864 -1.005393 -2.3765774 5.1468325 1.8996838 -0.7506741 -1.7609749 0.12812999 4.273262 7.484925 -4.547586 0.32683071 2.7391787 -3.1208694 1.1731168 4.2841587 -0.31954223 -8.03665 -0.9008074 -0.6147236 1.2738229 5.427872 1.050775 1.0360721 -3.1846151 -3.1401076 0.120209806 -0.9187235 -3.753631 3.6538303 -5.6339455 7.2142997 2.6767774 -3.6964345 -0.67128724 -0.80643654 1.4419965 4.44892 -1.0195024 2.5466645 -1.2611537 4.7805533 1.4128468 -2.2047594 -3.4390907 6.046812 -0.9539497 -4.715131 -1.9598237 3.1608257 -0.6773684 -5.1738224 1.5032986 1.5434667 3.2984324 6.265828 3.1872098 -0.1833109 -1.0087281 -6.802082 0.29852307 1.416421 0.47782078 0.084269345 -1.6500051 -3.3402276 -4.5984817 1.2405387 2.3642023 -0.16455169 -0.3764424 2.313333 -0.9967483 4.819265 3.2926385 -1.2777685 3.077889 0.3843073 1.2787528 2.8845606 0.6720672 -3.1145558 0.82704014 0.6060743 -1.9192716 1.3583279 -1.7435399 -4.4919815 -0.023051165 -7.206604 -0.20909378 1.5109303 -1.8009443 -2.0774398 -0.07844128 1.4561048 7.30697 -2.0629153 -1.7387471 0.9782563 0.6177795 1.8332376 -0.55724037 1.519268 -0.100690484 2.2001293 -1.2623209 -2.2102592 0.18602979 0.8137955 -3.712691 0.38651574 1.6500423 -3.416488 2.3329062 3.7311072 4.126705 0.5813911 1.8465105 -3.0593057 0.6969432 2.945201 -5.7726316 2.4619796 -3.5605814 1.1679409 -3.8866732 -0.71895033 1.0246294 -1.6441948 0.751086 1.1992191 1.7938304 3.5801778 1.8162487 0.32768202 0.5292347 2.3558934 6.3679104 6.633949 -2.7266028 2.807199 1.1337763 -1.8562449 -1.4972987 -3.5311382 -3.435561 -2.9960008 1.9044216 4.0225205 -2.0433602 2.470082 0.16580285 2.6814091 -1.8832177 5.787422 1.043301 3.1337965 -3.1351495 0.19910002 -4.7307076 1.0999893 -0.58984923 2.1762536 2.497285	5-hydroxy-L-kynurenine zwitterion is tha amino acid zwitterion formed from 5-hydroxy-L-kynurenine by transfer of a proton from the carboxy to the amino group; principal microspecies at pH 7.3. It is a tautomer of a 5-hydroxy-L-kynurenine.
546887	0.08210403 -0.9240558 -2.1805446 0.9021801 -2.5258443 2.4723883 -0.7632118 0.4473303 -2.3702986 3.697078 2.5053596 -1.0694342 2.695191 1.9561864 1.3961742 -2.557423 3.9133556 -0.40375033 -6.297477 1.2854538 -0.5091129 -0.45820832 -0.2188682 -3.4810696 -2.2596626 0.250955 -0.65721506 4.141526 -0.750258 -6.2448397 0.95735824 0.72351015 -1.6211369 6.0141425 4.788427 0.59975326 -0.13905534 3.4561934 0.8417685 -1.1362329 -0.32847047 -0.771002 0.85238373 -3.4072971 -2.0575275 -0.099932164 2.0793529 -1.9834893 0.6328186 1.215769 2.5603375 -1.4594904 3.1646972 1.4097809 0.49149805 1.7113304 1.7983706 -2.078736 -0.68990755 -2.2274742 -1.3148683 -1.8561397 1.6868451 7.0418377 -0.80023295 0.34854418 1.1965932 -2.0985599 -0.15680279 0.28686756 -1.228804 1.3556777 -3.7022684 1.978958 -1.0335484 1.0501299 -1.0707128 0.92343765 2.7115178 1.9489509 -0.5317804 2.0836718 0.155116 5.3986187 0.4728475 -0.941878 2.7798533 -0.15282379 3.593927 -1.2427784 -0.6011463 -0.7883477 0.10033868 -0.12966034 0.31752968 1.8700601 0.9387092 0.48533842 3.469295 1.1159792 0.859606 -0.6344539 1.6177986 1.2138064 -2.2528853 2.2658 -0.02878356 0.113063574 -1.1658872 3.2765274 -3.7904165 -0.6464512 -4.6290174 -4.786381 -1.4493676 1.7333217 -0.6029651 2.6182966 -0.42225343 2.5141122 1.5808035 -0.33037528 1.3562493 0.83924174 0.49575323 -4.6406593 3.4539106 2.8604622 1.0264218 4.4408307 4.107282 -3.5933201 -3.946259 1.4164375 0.7009511 -0.2138889 0.75311434 1.19755 2.8248398 0.47317576 -3.7588446 0.64184904 1.0994055 0.09770334 2.3602371 -3.5449402 -2.3483047 2.2929847 -3.1789448 0.99530125 -0.39633542 -3.4683938 -3.4697945 3.5039163 -0.26890814 -1.4008367 -1.8951507 1.9307151 2.2687082 -0.9168322 -0.6952871 0.98722196 -3.2130527 0.038017202 -0.66867524 -0.38428038 3.5892472 5.5326433 -1.1993569 1.2768546 1.7816616 3.6356134 0.43184224 1.4550829 1.6897794 -2.6736774 3.8795037 2.1562634 -4.28528 -0.8191549 1.6530124 -0.082386434 -0.32766926 0.4422217 0.9623916 -0.17664573 -3.0849178 2.6293135 -0.6433873 0.8661579 2.4140735 2.1002896 -0.27847895 -0.5398186 3.9632792 -0.089209676 0.18417935 -0.3297067 2.4539654 1.7509427 2.30726 -0.6881263 1.1780902 -1.1441637 -0.5667463 -0.25841856 -1.0669184 -1.1103076 -0.48323417 -0.5993662 0.1027489 2.96521 2.5456524 -0.901683 3.5636559 2.369102 -0.98880875 3.545629 1.6066586 2.0987763 0.5402852 -1.5230057 -0.34452754 0.031259924 -3.6384773 0.033364266 -0.5563401 -0.45639652 -0.20595413 1.1474694 1.9843965 3.1287117 -0.5248862 -0.7390078 0.65612626 1.8892343 -0.3159896 -0.087130904 -0.63662595 -1.8101621 0.9304347 0.24769244 2.2785416 -0.5675094 -2.5674858 1.124314 2.0276973 -0.78296083 -2.9894855 0.4278476 1.2044946 0.8389634 3.1665497 2.2789016 0.3228272 -0.5852022 1.7695042 -2.0342674 -0.07825522 -1.6060139 0.61518556 2.478752 -3.081648 -2.6263208 0.63119686 -0.0106036365 2.714907 -0.97496974 3.279081 1.0905895 -1.187936 -2.2004309 0.9091997 3.934589 3.3076348 -3.2161052 -2.0431576 3.7405627 1.554166 -3.433325 -4.6341157 -1.776237 -3.8258178 1.6318481 1.7900112 0.73982716 -0.04076858 -1.595833 2.2450209 3.0407703 2.7729356 1.303442 4.7490387 -1.7534837 0.59665626 -4.8521667 1.2149326 4.6786537 1.789015 0.28228563	N,N,2,2-tetramethyl-3-hexyn-1-amine is an acetylenic compound that is 2,2-tetramethyl-3-hexyn-1-amine in which both amino hydrogens have been replaced by methyl groups. It is a tertiary amine and an acetylenic compound.
71423722	-1.0098766 3.4548616 -0.24805716 -5.0891666 -0.21015963 -7.138466 -0.55326074 2.5968058 -2.2467442 1.0759698 2.3792098 -5.7992415 -0.9064777 -3.137843 -2.3892827 -2.8837147 -0.5732591 -1.5717158 -7.2584496 3.3055515 -4.311568 -4.410621 -1.9722483 -3.8865337 -1.4912684 1.2719201 2.2825208 1.449719 -2.1759977 -5.091642 0.51308906 -2.850724 0.38964146 4.366183 2.611072 2.6400566 -2.5825543 3.6299465 1.5428607 5.760841 -2.6468205 0.74067044 -1.6518619 -0.8152241 -6.5371523 0.2590765 -1.0581177 2.9818456 -2.550429 4.9634867 2.9258742 1.965927 0.08481944 2.2510002 2.7381406 0.13312915 2.3581717 0.87478274 -0.7056991 -2.7357259 0.18273968 -2.6821887 5.0386915 2.722643 -5.1585903 3.4646666 4.2347555 2.8337657 -0.7762465 1.649749 1.2602735 3.8960016 -4.893184 -0.47336978 -2.920528 -0.78666085 -2.5634103 -0.007980168 0.45493338 5.0159655 -5.566193 -3.7942529 -3.0421495 4.121378 4.4485273 -2.552715 0.16706955 3.761901 3.1547441 0.9423232 -1.3295536 0.28285557 -1.9492685 3.6070392 -0.9941887 1.2204258 0.76515424 -0.9770334 -3.161641 0.75343037 2.8359442 1.1018583 -2.9200625 -3.072352 -0.27438927 -2.9560523 -1.2155696 1.2014381 -0.8071904 2.2077217 -3.0535533 -2.4133604 -3.4589498 0.6436887 2.1041064 -1.7503691 2.1322985 3.2852576 1.7860739 3.5818458 1.2771941 -0.38492996 -4.476744 -1.0211399 1.4043955 -3.2583098 6.2103586 6.445826 -0.7615435 0.7034932 5.9865646 1.2521299 -3.7559867 4.966263 4.838074 -1.0565246 -1.9425277 -0.039343312 9.234447 0.054620054 -1.1488179 -1.8834543 1.2177533 3.649563 7.4707727 -6.098734 -2.2588751 4.890713 -4.1534257 0.633127 2.3810594 0.0822023 -3.3545513 1.070228 -0.29610494 1.2741982 6.154421 3.281786 4.9279246 -2.234036 -5.943258 -0.49724048 -1.5654685 -3.921784 1.3515695 -4.962337 8.767564 2.2475226 -2.8339458 0.56354904 -1.6279845 3.3965247 2.9024198 0.25349763 -0.23397554 -1.6299233 8.5589905 6.0942955 -5.5241127 -7.540861 2.8447983 -2.5377233 -4.5317006 1.4130569 3.8031542 2.0454044 -1.6833444 -0.08199827 3.8473523 3.0534508 6.4621935 4.8297095 2.191192 -2.6415086 -2.71455 1.8883207 2.8114097 2.257745 1.4567959 -1.5220926 -4.3167043 -2.6606135 1.1867895 3.206537 -0.15534617 -1.5204736 3.1494293 1.9675065 3.2267084 3.4901469 1.5782571 0.9473477 0.19008374 -0.527782 2.1366575 1.950585 -4.4116516 -0.18958485 3.745631 0.2593404 -0.18129426 2.481916 -3.1746433 3.5471919 -6.6178913 0.7169281 -3.0754976 1.1086403 -4.9018445 3.461423 0.33170238 2.3830621 -5.27832 -1.8248467 1.3055717 2.422495 3.9902508 -0.4957928 -1.3220873 -0.7634638 2.4169035 0.92161554 -0.49639598 -0.49403545 1.586634 -3.1257777 -0.81206703 -0.34487137 -2.3222034 1.4338441 5.4032984 2.033137 -2.250395 2.744658 -1.2598991 1.2996051 4.7921157 -3.8664522 1.7420216 -0.48110533 0.24142571 -5.196394 0.46219558 -0.19353616 2.0377805 0.49909192 3.2868555 3.0710278 4.420207 -2.8217115 -2.4972792 1.287656 2.2039175 2.7874389 4.4885254 0.2770906 -1.3286752 -1.0946168 -1.4766517 -1.227742 -3.3974893 -0.5380038 0.51518655 0.53263915 4.4666166 -1.6777632 1.1691813 1.1222541 2.3084338 -2.2434235 6.985154 -2.66983 3.427036 -2.6029136 -0.93310654 -5.380579 0.8675362 0.289168 3.6197395 3.1394403	Asn-Ser is a dipeptide composed of L-asparagine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-serine.
443037	0.008890271 5.3680043 -2.408552 -1.6537734 4.266379 -5.2046623 -9.023441 1.5122252 -6.0076566 2.6465294 6.7713685 -6.416825 1.2671139 8.939319 3.6337337 -1.7616324 0.41429093 2.5407758 -9.515978 3.8086746 -3.4291494 -1.9676015 -0.63241935 -5.666114 -0.96806777 2.1797233 -2.6151981 7.6423116 -2.231561 -7.7790194 -3.0488505 -2.9586985 2.539497 2.7758372 -0.21105708 4.365053 1.6097867 5.5984683 -1.5779111 0.38550508 -3.9087715 -2.0136662 4.411104 -2.331569 -3.8036582 0.0298057 8.198787 -6.1791253 0.2167145 -2.761644 5.377738 -1.0533421 6.5221543 -0.6292443 -1.8504225 -1.16244 -3.512336 -4.4990587 -4.622349 -2.1209352 -0.06439144 -0.37976128 -0.7420935 3.4947941 0.09240799 1.9358252 -1.539739 -0.5639349 -2.130226 -0.6742314 1.3551158 2.5485709 0.023123026 0.3611722 -1.2858224 -1.500406 -3.2380543 5.5082912 7.3482695 7.337278 4.2891746 -2.3725605 0.9538661 2.101429 -2.5069122 -0.26846802 2.9560065 0.06412247 9.109916 -1.5841267 -2.2818084 -4.4655905 1.7015938 -0.036106482 -0.7067726 4.161738 -1.4783537 0.94095165 -5.338326 3.426253 -1.2755611 -3.267557 -3.3340268 -0.09600282 -1.6573894 2.8302076 1.0775428 -4.56467 2.300145 6.14716 -3.501263 -3.643074 -7.0656705 -4.9968433 6.1675024 0.66720015 2.2617843 2.8572702 -1.5078768 6.443101 4.024526 -4.1292143 -4.9114738 1.1674503 6.049332 -11.507529 6.6756105 7.2237883 2.6937964 3.9616525 5.485137 -5.255519 -7.6524167 2.1485496 5.2907157 4.215483 0.0132035315 -3.6921525 2.2068026 2.2884336 -3.774981 3.9727194 3.8335066 1.1500051 11.493269 -6.4415936 -2.6111732 5.398022 -5.471745 1.3381732 8.961925 -6.3279552 -9.316231 0.44305563 -2.9163563 0.21458232 1.1965823 1.1839771 2.9042149 -4.438872 1.0272378 1.6227239 -8.173628 -3.2975507 4.5682597 -3.4460855 9.05993 6.550984 -0.81252915 0.3005852 0.98105085 1.03003 6.2282386 0.76743394 5.1153774 -3.8301167 7.105542 -0.40012902 -7.68586 -0.7404326 7.1552343 2.0272615 -4.9746575 -6.933808 4.705792 0.6418806 -9.601494 6.0274925 -3.5479836 0.7226547 12.001026 1.5364432 -1.2777615 -2.16267 -3.85011 -1.8299434 1.0219412 -0.11282592 0.019939337 0.3388973 3.7441425 -9.320473 1.396702 -1.5252278 3.9517007 0.65328324 -0.3569839 -4.704269 4.7862086 0.7952012 -2.222105 7.003314 3.4315562 1.9678018 4.1950865 1.1454773 -2.5068693 3.0643153 -1.8501985 -2.8430362 5.391252 -8.099769 -5.8044024 -5.8246055 -8.368333 -1.3869079 3.5027857 -6.488625 3.6654818 -2.2600818 6.105359 8.993685 3.5355456 -2.0482101 -0.8011567 -0.17799631 -1.1327181 1.4160525 -1.8722339 0.26433304 0.931303 -8.008768 -3.7105274 1.4795359 -2.0859334 -0.3947742 5.4113474 1.6885782 -5.0339136 3.4789453 2.450914 9.752369 6.1049104 -1.3867612 -4.530452 -1.6158924 3.8057766 -1.4355175 -2.1993847 -9.35737 2.4561563 -2.3937237 -5.8152275 1.4713988 -3.543422 -1.1352243 -1.646833 -0.92982876 2.606111 4.0258865 -0.4466923 -3.3233442 1.815052 9.442641 10.148788 -3.1989086 2.1509838 5.476625 -2.1825283 -3.9929166 -7.013507 -6.310578 -5.389014 5.015443 3.2301064 -0.052399673 5.2511883 -0.8398338 2.7933798 0.52398634 2.9445012 4.8701653 5.8747296 -4.6781335 6.130559 -3.2369988 0.3454349 5.787021 2.9053168 1.716238	Chlorpromazine N-oxide is an organochlorine compound that is chlorpromazine in which the acyclic tertiary amino group has been converted into the corresponding N-oxide. It has a role as a metabolite. It is an organochlorine compound, a member of phenothiazines and a tertiary amine oxide. It derives from a chlorpromazine.
91972240	5.4162183 6.262197 -3.299788 -2.9198103 -5.5250125 -8.52442 -5.617697 0.061927043 1.3796241 9.521182 6.4330826 -7.9527984 -1.4315455 10.802126 1.6147732 0.06336582 8.5918455 -2.8986845 -9.74715 6.400695 -9.474646 -9.917965 -9.984763 -2.4120178 -8.873232 3.9598763 1.4231261 16.191854 -1.111792 -7.5146046 -0.65545875 0.29398444 -1.1219444 7.241955 10.550553 1.2409109 -2.0568562 4.801773 -6.015093 3.102148 -6.0209537 0.5985306 10.780693 -1.3276603 -2.7912169 -3.086971 3.3792882 -2.044956 -2.8701735 5.3686595 6.428883 -3.5374906 6.248216 0.11431348 3.4579048 5.4929233 2.149661 4.600728 -1.6235064 -0.19121999 5.7848277 -7.4050465 -3.528545 8.333544 -3.444625 -1.5888724 3.6690314 5.0191655 2.7181735 -4.956099 -3.0394244 3.4859786 -7.0964966 -1.1855917 3.7666428 -6.4127 -3.6231945 9.173207 4.391875 4.8314853 -2.8648036 -4.038852 -1.7109963 7.710936 2.787256 -7.237269 4.9391403 -2.1511865 12.936416 -5.254415 3.2811296 -1.1213409 -2.9065452 1.9949414 -4.0991735 6.6827254 -0.5438777 1.0667312 -4.201389 -2.0907533 0.55955094 -9.170332 -9.983958 -0.77390087 4.0511823 3.7852569 -7.3278365 -8.106677 -5.34162 8.379966 -10.098981 1.7257379 2.6895487 -0.1848508 6.854087 -5.195291 -0.63452744 -0.99621 6.077376 7.8818183 5.484761 2.2466474 -5.034048 -3.4570959 6.9835935 -11.405001 10.343061 6.50516 -5.086422 8.527112 6.211687 1.3182693 -9.656833 0.6782828 8.966008 3.0591688 6.163488 3.8952425 10.508878 7.5196733 -6.7889295 1.5169979 0.80717444 6.889332 1.8312598 -6.0046396 -6.1723037 5.044285 -4.115362 0.40443286 -2.8270543 -3.2932522 -8.821944 1.6702172 4.354811 -2.658413 7.7877097 4.556451 6.7136555 -3.0997257 -7.978511 3.6293643 -7.587579 -5.4973245 -10.424695 -4.4420266 8.331756 1.9453495 -6.355952 -2.0484846 -1.0002044 4.371267 1.6949756 2.5593033 -1.8894858 -4.556394 1.5351778 9.846631 -3.0975986 0.92377394 -0.7326015 6.7798996 -8.715161 -0.69370925 5.552917 0.57805 -2.7762237 1.5399655 3.1413674 5.0838804 8.738235 8.504655 5.9563665 -6.477887 -0.2584239 2.508168 8.012155 1.5956851 2.1339242 2.2331867 1.6864877 -1.0830046 7.337787 8.228404 4.710768 5.802994 3.6419842 -0.89646155 2.7136204 5.9493723 -0.31349128 -1.2291704 -4.845626 -5.9506783 2.6792958 1.7798206 -0.40061006 -4.810826 -0.5314753 0.7392415 4.857686 -6.2100325 -4.951949 2.0928822 -1.9581684 -7.782102 -2.4182224 1.5314587 -1.6034191 4.3355374 0.8448761 -0.25939035 3.9142053 -2.4771705 3.3405614 3.0740907 5.885312 -0.40550286 0.18847185 -8.3601265 -5.4208965 -1.6401836 -4.9808674 2.3321836 -4.1476803 -1.4851906 -0.050286878 5.5236087 -2.5696235 -5.0661964 5.5343738 1.7838278 -3.4357731 3.5563757 -0.8407905 6.781843 6.870659 -3.2819624 0.9302784 2.147758 -5.269673 0.5867703 -4.086072 1.5152379 -5.0750117 -2.652376 2.1781495 -2.7042863 5.6433673 -1.6808909 -2.2939389 -1.0355831 -1.9549305 8.518727 8.806914 -1.0315329 -0.15581612 -1.8629923 -2.2450652 -7.8622346 -10.070652 -3.513321 0.398669 0.5208192 3.0319474 -7.756903 -10.5203495 -1.9655696 9.738988 3.4326985 3.964776 -0.20621231 12.77734 -0.71204454 -4.176679 -11.782665 1.9644539 -2.6507993 2.7618203 5.015255	7alpha-hydroxy-3-oxochol-4-en-24-oate is a bile acid anion that is the conjugate base of 7alpha-hydroxy-3-oxochol-4-en-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7alpha-hydroxy-3-oxochol-4-en-24-oic acid.
54694258	0.489859 3.3770077 -0.5145334 -2.6630626 -0.6117425 -5.5141306 -4.1892495 1.8614076 -3.0807328 2.479839 5.9546146 -4.3812504 1.9660122 2.545302 2.3641343 -1.5366178 1.7378539 0.109844126 -5.0850596 2.9048507 -2.6947286 -2.347186 0.14755547 -4.968182 -1.2928426 -0.110136956 1.4678144 5.184258 -2.1508765 -3.4371645 -1.5036598 -1.0274334 1.6434225 1.8267745 1.9074166 3.1305022 1.9738785 1.6450567 0.8023639 1.7085335 -1.5037571 0.77455854 0.3446076 -2.4360158 -0.10614416 0.5282122 3.176321 -2.0250502 -1.2963483 0.2786005 3.9206638 0.46090996 0.14336462 1.8925995 -0.84264064 -0.46640903 -2.6600995 -0.8713697 -0.78114873 -0.20156327 -0.22233233 0.15518542 -0.7121506 0.6039396 -0.90610445 1.7922542 0.494112 0.8365761 0.3987377 -1.0406202 2.2537317 1.10228 -2.3376477 -0.33848798 -2.2491798 -2.0401268 -4.068833 3.702722 3.9090917 4.3644342 0.6276568 -2.6996996 -0.17328781 0.6398532 -0.38700274 -1.5192935 -2.83229 -0.7248745 3.273489 -1.2469506 -0.54875207 -2.9578934 0.7784377 0.5232536 -0.15712082 -0.3042341 0.6121999 -1.5453423 -4.6388264 0.6084671 0.3850538 -2.624777 -2.7852297 -1.494141 0.69741225 0.67653644 -0.16287518 -2.1887484 1.6627271 0.27813637 -0.6671012 -1.6706717 -3.0272663 -2.8226223 3.5637445 -1.6631664 0.786136 2.3576348 1.1917657 3.9472935 2.4442728 -1.7469435 -0.7313739 -1.4278138 4.0582585 -3.7234378 2.5408552 3.898053 -1.1775695 -0.0070575997 1.5008619 -0.470348 -4.7726254 0.20469454 3.447315 2.4845188 -0.68817836 -4.1481137 2.6984375 3.1833153 -0.12423919 0.9708963 -0.45103338 1.9165787 5.0156975 -5.677313 -2.2732656 1.6759706 -1.7550681 0.21781456 3.24956 -2.5085287 -5.750768 0.91479397 0.17500648 0.21382773 1.2127585 0.2387788 1.8036723 -3.5085251 -1.9126673 0.4389009 0.15523402 -1.4196991 4.2966785 -1.5643982 4.679898 3.259578 -1.9443505 -1.4913353 -0.3922742 1.5175745 2.7104688 0.006747946 0.5680878 -0.9401082 3.6854122 0.14510214 -2.2636814 -0.2387842 3.6698058 -1.9878945 -5.171075 -1.7209731 1.1230471 -0.052247316 -4.6943393 0.72666764 -1.3081305 -0.15050557 4.2257957 0.38875815 1.0351136 -0.026433706 -1.8244864 0.5888029 4.6374526 -0.8332802 0.46133435 -0.36050242 0.04705745 -3.1195104 0.68560946 1.7879077 -0.47123173 -0.4428441 1.5526417 -2.382515 4.002257 0.465892 -0.9712731 4.058419 2.2703302 -0.6035162 4.0663977 -0.6157358 -1.0235004 -0.44546044 0.5167645 -1.4172851 1.1859245 -1.5962151 -5.189996 -0.099568665 -3.240816 1.7717633 2.1371937 -0.22816059 0.5973799 -1.1583238 1.3309596 5.1972694 1.1361808 -1.1607199 -1.8426051 -1.784956 -1.7872571 -0.85813713 -0.7607614 -1.2090948 -0.2226675 -2.4463956 -1.5745325 0.24346979 0.25992432 -0.79130065 0.38315082 0.81863743 -2.611402 1.3478322 1.6407388 3.108725 1.0208104 0.123810805 -2.2106426 -1.2054025 3.2398794 -1.6652025 0.1959712 -3.969134 0.33461395 -3.1988978 -3.2236946 0.55409515 -4.013985 0.8824833 1.4208891 0.17271069 0.70212907 0.8733785 0.5652233 -1.0815132 1.5938276 5.0497007 2.9258704 -0.236696 1.8471831 2.9805787 -0.13469364 -0.51632464 -4.726545 -1.3445458 -1.5050184 3.0905628 1.5016077 -1.4010092 2.432584 -0.3919779 1.9826359 1.7458671 1.396231 0.5858251 1.8147957 -1.2183257 0.99906313 -2.120298 0.83713734 0.6740676 2.1933413 2.7296216	Trans-3-coumarate is a 3-coumarate that is the conjugate base of trans-3-coumaric acid. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a trans-3-coumaric acid.
126456534	9.547237 27.61025 5.1623287 -10.197995 5.075358 -28.149096 -7.9939756 16.49098 -1.9513545 18.661379 23.616041 -17.856098 3.0873137 11.654474 8.009351 -10.74177 12.358847 3.9425817 -42.887203 16.740871 -20.241297 -19.541502 -18.8114 -22.358372 -21.097908 10.774828 7.719139 26.641165 -11.274889 -18.273384 -0.16196635 -3.2023177 0.2702205 18.87531 29.853926 13.357746 4.388434 23.343576 -0.16110036 6.0116425 -9.926692 -5.0201426 -6.044189 -8.059842 -24.841757 3.0209305 6.9472394 1.5165486 -4.400685 11.648796 25.458511 4.368005 16.699137 14.9647665 18.603615 -9.169735 0.53373945 0.6545799 -6.7382817 -17.274826 5.097913 -18.729498 10.406523 24.600933 -2.6815767 -0.5105856 7.6405354 1.2213681 9.037438 -3.7414336 5.0955524 6.4360313 -24.836712 10.08052 -1.5338737 6.103094 -21.214066 15.896418 8.850618 8.712414 -11.380395 -7.6654058 1.8459274 17.398243 2.8114169 -3.9612586 10.364624 4.981161 24.294447 -16.013706 -1.727112 -0.050501794 13.980371 1.3611236 -7.388116 0.20743126 13.202817 -1.9178534 6.363928 5.7806816 13.6765585 9.368987 -16.3019 -3.4583015 -5.281509 2.4478557 -0.0512584 2.0256958 10.968636 26.073647 -21.578686 -4.1931357 -20.65895 -7.0443645 12.244319 -1.7367486 -9.965372 8.12993 17.753881 20.916853 26.893646 -0.92013097 -21.278038 1.5614359 18.039974 -35.020523 34.819313 24.322052 -8.532172 27.706118 20.507896 -3.741855 -20.629923 20.531576 32.911903 -5.012872 9.510224 0.31549734 35.136982 19.303247 -3.131914 -4.726692 7.492452 20.277557 33.15236 -33.83693 -9.9039135 32.087765 -29.757544 2.5083468 14.41783 -1.9222479 -31.32931 7.1367383 -8.198077 5.6140933 18.30688 27.509155 34.132668 -14.17417 -21.732512 6.987402 -21.792324 -13.352853 15.764342 -9.52919 31.494768 19.133753 -17.02837 1.8332624 5.8668766 18.847034 11.101041 -4.1711874 -0.30577183 -3.3492315 33.3529 11.339777 -6.991687 -7.838576 2.4470444 -0.6903853 -11.907109 -2.460184 20.72107 4.4521513 -5.181698 -6.6989813 5.907777 3.3490133 16.847555 20.069653 4.5477576 -7.879802 -0.8469113 12.902273 7.956603 -1.119968 2.3097355 0.05284425 -5.920545 -8.410823 13.438005 14.02021 5.9614797 -0.19056062 2.770724 -8.760328 15.220945 10.133515 2.9145212 7.3541393 6.4816203 -3.2798944 4.304464 9.06934 -4.336387 3.2377264 17.24287 -4.988401 -6.145262 -1.4722071 -11.455297 11.177386 -27.728094 -6.163528 -12.706592 0.9857089 -1.0974629 3.0139592 3.428783 13.681663 -6.080386 -8.592692 1.9312481 -0.025547571 23.186893 -7.1220913 -9.418243 -12.09879 2.471435 -1.3408785 0.36060983 -8.606488 12.418413 3.0718248 -1.8578999 -9.349498 -7.189608 7.9513984 20.344913 9.378599 5.3792067 3.1625633 0.38630256 2.9875417 12.161094 -21.63225 -12.75561 -6.6956763 0.8917359 -13.1599455 -8.153623 -5.9479966 8.221051 -0.97876054 15.926844 0.05193926 15.271437 -8.337734 -3.541832 3.8558629 11.453925 -1.5688603 20.837013 16.088299 -4.0494313 -10.787876 6.337911 -1.7645813 -4.4796333 -0.6016656 -11.333068 3.3818252 18.30061 -4.049351 0.27141455 -9.148404 15.222322 1.3304038 17.385582 -2.730145 18.296385 -6.956901 4.799198 -17.193014 -0.9724884 10.328087 7.732344 8.037466	12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA(4-).
522774	0.9321393 1.1063422 -0.05853585 -1.9494094 -0.65516806 -0.7459338 -0.5177494 0.96858984 -3.3202348 2.1241028 2.467152 -3.4873416 1.6168821 -0.06243658 -1.019892 -3.6428976 0.84457874 2.2425044 -5.907737 1.5080127 -2.5585258 -1.6805456 0.39081907 -4.4198017 -2.975892 2.3035781 -1.6068554 3.642374 -2.493559 -4.8530817 -0.050977178 -1.978314 -0.27763644 5.760218 4.075147 1.4537634 -1.3709265 7.573321 -0.1397922 3.008587 -1.1445659 -2.3451502 -0.028089069 -2.1069708 -6.149521 -0.45218092 0.0017707497 0.39919722 -0.6464007 1.7469835 4.681803 0.48698258 2.9711204 2.8479168 2.6418548 -1.0630637 1.1551231 -1.5863242 -0.6018629 -2.541463 0.26119545 -5.6419578 1.5977217 8.216881 1.9088321 0.967664 0.03888017 -0.6617333 2.5481303 -1.3911493 -1.3324978 0.30245575 -5.2757425 2.1785543 -1.3068838 -0.032725386 -1.1307786 2.4538658 1.0742068 0.3134906 -2.267655 -0.7106428 -0.31757456 4.839761 1.1523199 -0.20519392 2.7822752 1.4276577 6.2989826 -2.5734322 -0.44845957 2.1761398 2.1004143 -0.46866038 -0.9559596 0.5115173 3.2506902 -0.3595317 4.0279083 2.8301067 3.5817318 1.1299114 -0.93666697 -0.41168284 -5.044309 3.6142638 2.326275 -0.44695467 1.0302438 7.393397 -3.2005875 3.5086658 -5.576445 -1.8840123 -0.5597932 1.6262002 -0.48200676 1.9011757 2.0284858 3.455381 5.28802 0.14526805 -2.4456537 0.29614535 1.6706427 -8.846593 5.3543906 5.346149 1.9239192 5.3585896 5.835505 -4.889549 -3.574969 2.8121855 3.6117914 -0.9364692 2.5506237 1.5872246 6.130612 -0.38914454 -3.2530704 2.8076658 0.1541071 1.3167049 5.8518424 -7.52973 -3.385308 5.627511 -4.2079134 0.80794173 0.04559335 -1.4082887 -3.3806617 2.4386532 -3.6032798 0.9281325 1.6397755 5.671878 7.5290446 -1.0367274 -4.219532 0.777273 -3.6745446 -2.4756718 3.151486 -0.33081314 4.4391394 6.180587 -3.2002478 3.4501905 3.8766398 5.677546 -0.27026075 2.3254097 -0.06006831 -1.6913785 8.180361 2.8436768 -5.854082 -5.93272 1.183308 0.9238591 -1.1515119 0.64472497 3.846834 2.4678802 -4.3647375 2.6535528 2.6157923 4.0222774 3.6652727 6.0169387 -1.269594 -1.8333484 1.548625 -0.77236336 1.3728421 3.5380218 2.6583085 1.4406126 -3.1658406 0.5545128 1.7340883 2.3409495 -0.07924023 -3.5195665 0.45788422 0.42080742 0.8870225 1.972749 -2.6771295 0.83344996 3.8024595 -2.98527 2.5903862 1.0390937 -4.350227 1.081886 2.966923 -0.052963495 -1.1835173 0.98592985 -2.7454886 0.77877986 -9.697988 0.5648703 -1.401332 -0.009844072 -2.3048654 2.5562782 2.258867 3.4368448 -2.9522192 -4.104335 1.906694 3.1389904 4.1405835 0.4165291 -3.050425 -0.0031634718 1.6730188 -0.7849663 1.3758721 -0.1843701 -0.8002789 -0.42926124 2.6806493 -1.3375173 -4.174597 2.198618 2.106066 0.008038282 1.2042809 1.469982 0.68228424 0.14516982 3.2423685 -2.3953953 -2.7084444 -3.9585166 0.8798019 -1.9483516 -2.4140844 -1.7642775 3.5609694 -0.6931392 -0.090847656 -2.7537231 3.8440971 -1.4112465 -2.7795894 -2.0938377 3.367796 1.6211957 1.2366785 1.9125986 -2.028513 0.1421583 2.2014213 -2.6738482 -2.8218133 -0.09636123 -3.0216122 0.4267364 3.9993122 2.691903 1.4106705 -1.2482843 1.3677639 2.5337913 6.217811 0.7344977 4.251178 -1.5740395 1.8769908 -4.9206843 1.2246205 2.2799463 2.5716906 1.6239927	Trimethylsilyl nonanoate is a silyl ester obtained by replacing the hydrogen of the carboxy group of nonanoic acid by a trimethylsilyl group. It derives from a nonanoic acid.
5459898	-0.45081905 4.6821446 1.9477714 -3.0899343 -3.3614333 -6.6216364 -2.1537046 1.1862047 -0.84107727 0.9682792 3.524069 -4.3813477 -1.6101925 0.9212147 -0.98883146 -0.26239637 -1.5475172 -1.1517859 -6.639842 2.6116862 -5.0794744 -4.8205614 -2.1147401 -3.80397 -2.0569088 2.1427226 1.7637618 2.0250225 -1.0891876 -4.5594583 0.13253021 -4.0699787 -1.2100605 2.5103533 3.5420728 2.811402 -1.4441719 3.1276944 -2.0022018 3.7341383 -3.0822923 -1.1034766 -0.8151948 -0.9673509 -1.9918576 1.54904 0.0067797164 2.3424513 -2.330031 3.992807 4.2234154 0.97592354 1.5056702 1.7173401 2.8860192 0.38735458 2.3250077 2.0673497 -1.4859567 -1.0836318 0.016756188 -3.3328505 2.8442862 2.9018104 -1.2774752 0.356393 3.1680436 0.31004363 -1.2773182 0.18224025 1.4157469 3.8302798 -2.611377 -0.30800146 -3.2470055 -0.705686 -2.6489222 0.5517773 0.12962201 2.1124704 -2.843414 -3.4115212 -0.27672493 1.0251797 1.8590376 -3.338683 1.9838954 3.6442082 3.6160812 0.97172093 -0.53025556 -2.4030006 -0.93217397 1.1706216 0.67007995 3.4695349 0.43819273 0.82626307 -2.6327891 0.252621 3.0783195 -0.24524713 -3.214646 -3.5403364 0.083962 -2.7340841 -2.832245 3.2749019 -0.15391962 0.3657989 -1.2652284 -3.14043 -2.0305693 -0.5518391 3.1476047 -1.3982131 -1.5553001 1.4602629 2.366787 2.2661972 2.2086382 1.1395332 -4.3988605 -0.6309581 0.5559369 -1.7134215 3.336989 5.713945 -1.7764872 0.42888662 2.4579272 1.9788225 -3.464337 1.926824 4.4831014 -0.55693275 -0.6581976 -0.92195654 6.8281713 -0.38707635 -2.1648993 -0.5676009 0.35844517 3.4083226 5.5888906 -5.0058074 -0.22039603 2.2881114 -0.2573795 0.8210157 0.5014161 0.6100282 -5.362143 0.40558293 1.665595 1.0921826 4.011446 2.525261 3.5884361 -0.9132015 -3.5436232 0.5611743 -0.68984634 -2.9598632 1.2819704 -1.207115 5.662727 -0.42703882 -1.3206596 2.655699 -0.08445531 3.9781322 1.50226 -1.5125934 -1.8822367 0.5834888 5.747229 5.323021 -1.8533043 -5.25592 -0.36502922 -0.9925953 -4.5756364 2.0259788 1.2112765 -0.84714746 -0.23517166 0.27963874 2.7463758 2.2477694 2.8145282 4.204364 0.79025084 -0.79626286 -0.123083904 1.8850029 1.9162413 1.4486523 -0.58782166 -1.6526699 -0.9289583 1.4882274 2.3648636 2.0709274 2.4021757 -0.7993454 -0.4119193 0.33922338 2.0054505 1.1415536 2.8106012 -1.1550303 -0.6305722 1.3850315 -0.0397294 1.9838358 -2.843224 -0.081452355 2.8057926 -1.3666602 -0.59676325 0.6364107 -0.117518276 2.741511 -4.4958663 -0.9849553 -1.3192228 1.9208788 -2.9465275 2.537257 0.60024035 2.2625868 -1.4760972 0.14741488 2.5487285 -3.1273084 1.7311735 -0.27971223 -2.7237763 -1.5602297 0.560158 -0.55679005 0.542422 -1.2683349 5.0675426 0.23819686 -2.0137277 0.061736412 -1.2618712 1.583581 3.6187272 2.133331 -0.5822913 3.4068153 -0.08396754 -1.3574568 1.9331018 -2.3374226 -0.29103363 1.694032 1.6374965 -2.5325897 0.492877 -0.5292868 -0.17761603 1.4207455 1.9248946 0.28631493 3.8939595 -3.1452827 1.5577056 -0.027505293 -1.8080212 1.1182554 5.4812603 4.1790733 0.21980925 -2.7935495 -0.479518 0.113325834 -0.877528 0.34547243 -0.34777856 0.63508505 5.6242356 -0.952162 -1.3699065 0.7553302 3.578785 1.4126575 3.9432163 -0.5312854 4.9574475 -5.1372695 -1.1513199 -4.776298 -2.7702017 0.30135736 3.678318 1.7530887	D-arabinonate is conjugate base of D-arabinonic acid. It is a conjugate base of a D-arabinonic acid. It is an enantiomer of a L-arabinonate.
3084023	-2.438621 5.952413 0.095680475 -1.5838134 -0.7344772 -13.351209 -1.916982 1.5791819 3.9298015 1.6758788 0.38567242 -4.3620296 -4.157136 4.299037 3.5294192 -1.4768639 3.2656913 -2.7315948 -13.069995 7.3829393 -4.197155 -6.959811 -3.2994063 -6.572785 -2.8130574 0.38197094 0.22435215 4.171791 -0.38816252 -3.8703208 -0.32894182 -0.52492964 3.6191 5.8043256 6.6523204 3.737758 0.005853057 4.7814503 1.7561467 1.9162432 -6.781209 4.1081243 0.028442977 -1.9049426 -2.3459358 -0.82631755 2.1637607 0.95261526 -2.0593104 9.109945 6.25985 -0.6450548 3.8970215 2.2993023 5.261658 0.45959443 -3.2025375 1.0241903 -2.7291937 -0.53268814 1.2998064 -3.3917494 -0.49243122 3.233497 -4.7366943 2.1639664 1.4238535 2.5967236 -1.0841788 -1.2627494 1.4630374 3.915281 -5.229117 1.41538 -1.1838516 -4.417794 -9.4922085 6.9522586 2.5855145 5.14476 -2.6628773 -6.2669396 -1.2121187 2.2512226 1.8283843 -2.835431 1.4282917 0.7130232 4.7954206 -1.9085625 -1.1486377 -3.7292135 -0.9163834 3.4249713 0.040965967 -1.7849315 3.5428796 0.28662398 -3.5524738 -2.4800737 2.120031 -2.996362 -7.6260076 -1.5415467 5.615262 2.187743 -1.7817862 -2.2874668 0.8966366 1.338902 -2.917322 0.21283823 -0.43001318 -2.030847 7.7955184 -5.7287493 0.54811925 4.257012 4.8558125 5.6405067 4.3116 0.5807634 -6.4051642 -3.4346495 5.3025665 -9.633745 8.743711 5.85162 -6.4007907 2.6084745 1.8234919 2.5010207 -8.310719 6.7159834 12.179186 4.1675024 1.1994174 -3.7453654 8.074662 7.8288765 -3.7301586 -0.9779768 0.7275617 3.1548362 13.73596 -7.4716687 -4.3332605 6.1888556 -6.1818275 2.5198236 7.649888 -2.075938 -8.290004 1.7299677 0.007589534 3.4450612 9.947036 2.020012 7.811016 -5.8257265 -9.1896 -0.061994195 -4.100792 -0.73059064 4.1268783 -3.430428 17.155628 5.0344663 -6.3294334 -2.1657286 3.2539377 3.1901486 6.8078613 -1.0933805 1.0690992 -0.21002278 7.7815933 5.9246264 -4.526795 -0.29942244 -0.06815341 -0.6578027 -8.823773 -0.40278846 2.6031532 -1.0529562 -2.607155 -2.6283565 0.016241034 -0.2883294 6.5934935 0.8524941 2.329303 1.7351533 -3.2792392 1.7075781 3.7844536 0.6587467 0.25774246 -0.7667418 -1.057664 -3.508442 2.6748147 7.9699807 1.2005714 0.031090267 0.8432836 -0.37282154 3.408606 5.501353 0.18480869 2.2415338 -2.7992234 -0.9392269 3.2333853 3.0673308 -3.4689348 -0.21975566 3.2137094 -4.1249743 -0.23938105 -3.229199 -4.7917876 3.0884175 -5.2310057 -4.110727 -1.312644 2.045936 1.8287804 -0.028767735 1.2885039 6.315934 0.49296445 -0.04184699 -2.1089802 0.7028946 3.0583673 -0.16110249 -5.2429204 -2.601804 -2.1415803 -3.0590014 -3.1157331 1.1043551 2.312296 -2.4971974 2.5097878 -2.2816234 -3.831124 -0.36974415 3.786076 3.8482726 -1.8679639 1.8163445 0.7899044 4.05927 2.6527047 -8.364377 -0.84769773 -0.8953858 -4.339713 -3.5394247 -1.469203 1.4967709 -3.133915 -2.6224368 2.669589 1.7512726 3.700785 0.96424586 1.3283707 0.260804 2.2881012 5.9782877 9.826263 3.7714612 0.21740595 -0.7059806 1.2451155 1.4702642 -3.1777768 -4.102697 0.0964322 1.8851027 4.805851 -4.858796 0.12651843 -2.3087199 6.59573 1.1509484 4.083836 -3.205809 9.503477 -2.3787756 1.4986923 -7.946423 0.2845828 -3.0962417 5.0325484 4.2520647	1-salicylate glucuronide is a beta-D-glucosiduronic acid that is the glucuronide conjugate of salicyclic acid. It has a role as a metabolite. It is a beta-D-glucosiduronic acid and a member of benzoic acids. It derives from a salicylic acid.
42578501	-1.6226965 4.608413 -0.43727505 -1.6621665 -1.2661893 -7.364444 -3.8672564 1.2303532 -2.8246336 0.5086105 3.5027318 -3.8749394 1.4101616 3.4992278 1.5523443 -0.6671672 -0.3547119 1.228169 -6.632687 3.6809912 -5.4246664 -2.957253 -0.67332065 -4.4558544 -1.7168127 -0.4503401 0.0031562448 4.852598 -1.9375565 -3.6360126 -2.3364172 -3.4565246 0.91722524 1.4711013 1.9064722 3.618048 1.1671181 2.255175 -1.6843557 3.8205256 -1.6044468 0.39041287 0.482788 -2.2328537 -1.7022313 -0.99139553 4.2268505 -0.55865645 -1.1948967 2.3926578 5.63445 0.8567555 2.1290913 2.1039686 -0.16695613 -1.9816794 -0.03976655 -2.7936025 -3.20747 -0.4024994 -2.0237 -0.41079867 0.66770744 1.9692924 -2.014275 2.2471514 -0.18786334 0.86006296 -0.5913273 0.119199455 0.19764996 5.1573944 -2.556333 -1.1113291 -2.639031 -0.74596417 -3.7335775 1.8635002 2.1271925 6.6261992 0.72445375 -1.5009662 0.26778442 1.5361905 -1.8103013 -2.466623 2.3278117 -0.02637723 3.7285478 0.2724201 -1.5746316 -3.1292303 -1.6149341 1.5521789 -0.24905026 3.2850268 -0.98816586 0.5385886 -6.214424 -0.5925849 -0.9741916 -2.0879848 -3.9440775 -3.4057865 2.0506384 -1.741767 -0.06908435 -2.712629 -0.5643549 1.4663852 -0.29617012 -6.4947753 -3.4947643 -0.35649222 5.257501 -3.212152 3.415802 1.4315234 1.9396904 4.153182 1.9588926 -1.0843896 -4.810184 -0.24011867 4.5445237 -4.6399364 4.2574863 5.7571707 0.90077835 0.89253026 6.145949 -0.45111158 -6.3049083 1.2639399 5.090779 1.7250096 -2.0559824 -4.7149563 3.0403278 3.4245794 -2.8884141 -0.3929147 -0.31426203 4.3208694 7.6084833 -5.397806 -0.07821102 0.51036257 -2.8703656 2.0777218 3.755242 -1.0988432 -9.991292 0.53231716 1.083446 -0.7626183 3.7899046 -0.3660363 1.0645268 -4.887934 -1.0248972 1.7181809 -1.3086168 -4.948247 2.0284846 -4.2943935 5.758234 1.6001606 -1.8019159 -1.3280531 -2.9607012 0.835136 3.0574188 -1.1165999 1.66007 -2.765207 2.7846956 1.9321463 -3.1936474 -4.3398395 6.742914 -0.793509 -3.439569 0.13923225 3.5549514 -1.4340553 -5.295657 3.0464184 -0.37805313 1.4528755 6.844808 1.7077632 0.14358115 -2.4360056 -3.7827246 0.07404065 3.8846412 0.051020715 -1.6499366 -2.2479563 0.63639086 -5.1491394 2.9274747 1.5002711 0.26598766 1.0052643 1.8233042 -0.47023562 5.1808043 2.8694844 -0.022121236 3.7257624 -0.13709503 1.0544933 4.197063 1.1538274 -3.3207407 1.3774484 -0.7681688 -1.7106712 1.0870908 -4.072258 -2.680907 -1.9089022 -7.1096196 0.04234992 2.117167 -1.3837732 -0.11277054 -0.47142443 0.972703 5.776949 0.7453479 -1.0544546 0.71734345 -1.9193622 0.0682248 -0.6204276 0.784773 -0.6006689 1.3705589 -2.4534643 -1.7433226 -0.55984634 1.5454669 -2.39244 0.2558256 1.476356 -2.8480506 2.4521208 3.0700245 4.119088 0.7736813 0.8106537 -4.1419206 0.0082286745 3.018532 -4.366042 1.959862 -1.4155587 0.34265077 -1.553371 -3.6630273 1.3326626 -4.380484 1.0778611 0.49357563 0.53561366 2.340826 0.002843082 1.9980397 -1.3762743 0.1414609 6.734944 8.288262 -1.6823537 4.5509095 1.7860905 -1.7065289 -2.429689 -3.6209695 -4.556715 -4.552933 4.171252 3.9099138 -2.6896524 1.3470379 0.34330565 3.5666757 -1.0043044 4.339145 2.0136378 5.441439 -4.7842607 -0.13992906 -2.9338346 -1.4539577 0.30058566 2.6939116 1.9649274	Indolmycenate is a (2S)-2-hydroxy monocarboxylic acid anion that is the conjugate base of indolmycenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an indolmycenic acid.
36687756	2.4933941 7.1649175 -0.6844956 -3.9110405 -0.3182591 -2.4174333 -9.031257 1.9865879 -8.142862 2.7436485 5.9847407 -4.3066216 1.4271705 6.1880283 2.6456997 -1.3007224 3.670459 2.1803517 -5.0879145 3.7883277 -5.111457 2.6575205 -4.1194887 -6.7384415 -1.2146914 -0.681177 -1.0881793 9.308023 -2.1923084 -3.1901069 0.24108191 -0.79449284 0.5222653 2.0499806 2.4886796 1.2755636 3.5349708 1.8451906 -0.6450315 -2.23419 -5.008574 0.69142073 5.9437695 -3.4734964 -2.9111319 -3.3210664 7.137483 -3.8241525 -2.568918 2.2114017 8.168783 0.09965788 2.0412874 1.2070787 -2.8609853 -0.3879242 -1.1257173 -2.9338672 -5.872388 0.55192155 0.27533147 -2.2641785 -1.8512799 6.0426154 1.1394436 3.4334955 -2.7427816 -1.9940891 0.50553155 1.8502932 -2.2163882 3.586453 -2.0005372 -0.15102258 -0.2740574 -0.9903052 -2.6063092 9.913834 4.8525214 7.443002 0.34938514 -1.9587737 1.3627777 3.3251777 -1.605459 -4.5861626 3.1239853 -5.005747 12.751519 -2.6400282 0.3748017 -7.1575546 -0.701149 0.8792562 -0.33101076 4.9105535 -2.9679623 -0.7221051 -6.767787 0.64249414 -1.91997 -4.727141 -6.194052 -3.6389942 2.9903543 2.88509 -0.6821824 -5.2906117 0.35663557 2.6415718 -1.5910834 -4.86556 -4.264985 -0.47512242 6.9955783 -4.4662876 2.3464754 0.7551972 2.6045294 6.285673 0.2635716 0.7946144 -5.856993 -0.2020026 8.592318 -9.550671 5.2944965 5.5727534 3.3553226 2.2723918 6.3548117 0.62245244 -9.165501 3.7044716 6.081345 3.1962998 -1.3166734 -4.221928 0.87741363 3.7447753 -2.6899378 1.1974238 1.5206454 4.71371 8.125011 -6.7910457 -1.6589365 3.6822162 -4.5039487 3.769726 6.0644407 -4.4881625 -10.492831 1.5570123 -1.6511142 -0.76569307 1.9542638 0.62596494 3.1810338 -6.8741574 -1.7625595 -0.8339021 -6.178958 -4.253439 2.8465075 -3.0784736 9.805931 4.617997 -1.2146852 -2.5410101 -2.907583 -0.9125307 5.455484 -1.4156586 2.4448924 -3.326744 1.578139 0.55667466 -9.301095 -2.337757 7.273887 1.1700526 -5.306284 -0.6224348 5.306037 1.1531645 -4.022315 3.324407 -2.720435 2.6365488 6.638136 0.614367 1.1863444 -3.9859836 -5.6387563 -2.0900652 2.2441647 -0.0019507408 0.35821795 0.8620866 3.0042775 -7.5547566 2.754876 3.9883997 2.161665 1.8520175 0.64716023 -1.3020965 3.2381043 5.6363044 -1.5519259 4.141816 1.6033669 0.51496226 5.496953 0.40088648 -2.7490158 -0.2644861 0.26120478 -1.2805734 6.0942082 -8.449682 -5.426713 -4.7021947 -7.9661355 -0.76454824 4.776333 -2.64772 -0.0051191747 -0.3093925 -0.37221295 6.1521316 3.2534926 -0.9915826 0.16618246 1.2743405 -2.2571795 1.2190986 1.060812 -1.6997385 -0.41893423 -5.664334 -3.3617356 -0.33086914 -3.72702 -2.1428802 3.3644593 0.37519604 -5.825712 3.6247416 2.5200024 6.263603 7.347384 -1.8019547 -3.4903853 0.9002721 3.8231816 -7.1276503 -0.017816767 -7.047735 -3.709499 -0.014671439 -6.54816 2.1278422 -6.2884064 -3.0122566 -3.456268 -0.6933055 3.9250183 6.1700025 1.7341236 -2.6436174 0.07600805 7.8447294 12.106823 -5.623615 0.47006342 2.9430542 -1.642941 -3.2482288 -8.014558 -9.335579 -8.707447 6.1478987 5.4237847 -3.5867906 4.344484 -2.6799028 5.403845 0.3633447 2.941327 3.3005755 7.512689 -1.9940076 2.9397476 -4.505633 0.9517963 -1.33856 -1.5375472 4.856491	(S)-benproperine(1+) is an ammonium ion resulting from the protonation of the nitrogen of (S)-benproperine. It is a conjugate acid of a (S)-benproperine. It is an enantiomer of a (R)-benproperine(1+).
46878575	3.5759082 10.006464 -3.5972576 -5.5837946 -5.636561 -7.2455654 -11.031177 5.492503 -6.283633 4.347583 11.688264 -9.8563 1.537288 7.633908 0.89103186 -3.7643094 7.180556 2.4409816 -10.644134 8.9679985 -9.675323 -2.574781 -7.9005394 -12.808027 -4.256852 1.3734865 1.5944302 15.813774 -5.345032 -10.408637 -5.3883743 -4.4908304 3.9163222 8.820342 5.673481 3.8002458 4.7182455 4.107342 0.56901574 2.2528553 -6.156971 -1.3231351 8.971026 -2.821012 -4.3272877 0.5521034 9.517833 -9.086163 -3.8222024 -2.349102 11.702845 -0.7465979 4.3520017 3.2518997 -3.0788727 1.1286576 -4.6194715 -5.7731943 -7.014336 -0.8835485 1.8784964 0.9083443 -3.535002 7.0115466 -3.0625877 4.9143 0.026816413 1.8003004 1.4730958 0.9559597 2.7150016 5.2091293 -2.472976 -2.5019743 -4.3694453 -5.2795763 -4.691091 11.090696 10.262041 11.400552 -2.204406 -9.083291 1.9108531 6.2838507 0.42856523 -5.5521293 0.56646085 -0.0066877007 14.567474 -6.5253196 -1.3109729 -5.264629 -0.2321298 2.5253448 -4.8228683 5.7992578 -2.1458051 -3.8870637 -9.354818 3.160633 0.6356331 -7.4819846 -10.167046 -1.753764 2.0416532 2.459597 0.64972633 -7.3965693 -2.5207274 9.430006 -1.8122723 -2.9054937 -6.099923 -4.3605957 10.593005 -4.935403 0.6600598 2.4453485 5.054289 9.423522 1.433726 -5.155162 -6.715362 -1.6627768 6.634596 -11.94641 10.676247 10.751194 1.9831462 4.7899737 8.751412 -5.5490294 -16.253063 7.0620413 12.026063 4.06587 4.6112614 -2.250826 7.4793425 7.087273 -1.3304825 2.9975317 3.3476791 6.559757 13.050397 -9.882475 -8.095649 11.88446 -3.6004658 0.79900384 8.027224 -4.0556073 -10.04382 -1.9406017 -1.3543754 -0.52031296 5.718947 3.3901992 2.7595208 -6.587021 -6.416376 0.1932832 -12.002357 -3.4137113 1.8903122 -12.693054 18.024002 8.028981 -7.51666 -1.4920113 -3.6426191 -1.6166869 9.194836 -0.41011047 4.0046315 -4.9137783 3.8511126 3.5931177 -6.4017115 0.8434433 10.363081 1.6271896 -8.143203 -1.8724942 3.7072673 -0.94668686 -8.728154 7.5833964 -3.5884552 3.6771994 14.56538 3.7436724 2.8073707 -1.9610726 -6.2594194 1.7923625 6.0511985 -2.1063662 1.8160174 1.060851 3.3854816 -10.157342 3.4332225 4.803277 2.21946 2.1986341 3.6607761 -6.1940656 4.683882 5.5764427 -0.67023003 7.2680035 4.9443493 1.907708 10.876658 -0.6516619 -5.308071 -3.1905537 -3.4537368 2.1806087 10.356448 -10.9440365 -9.352825 -4.2526526 -12.374731 -0.3502608 4.751255 -7.156403 -0.7604227 -1.050774 2.3894572 9.715737 4.4892263 -2.2182941 -0.74533904 -0.8878578 -0.041844912 1.4466211 0.23900557 -0.5671045 0.8745929 -14.65514 -10.134459 1.4085023 -4.036244 -4.0773344 7.2466745 4.6753626 -10.723759 1.6316141 10.192959 9.231788 8.4772625 0.051204737 -6.1894407 1.0624284 7.815778 -7.533501 -0.6626802 -11.551106 -0.78092957 -3.3120072 -8.814747 3.4531944 -9.850936 -1.2540796 -2.0398083 -1.3326519 5.526517 3.1845884 -1.1559906 -2.7157187 1.7047527 12.668506 13.197816 -5.6184835 2.214754 3.2860055 -6.4304504 -5.791493 -13.351496 -6.3430357 -8.479501 3.3524983 4.8656983 -3.5022988 0.5356717 -0.8975506 4.654331 2.1255984 4.1314607 1.4962264 11.390818 -6.341648 5.552211 -7.2231674 2.6513028 0.84848803 2.9601996 5.4858284	Domperidone maleate is the maleic acid salt of domperidone. A dopamine antagonist, domperidone is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The maleate salt is used in tablet preparations, while the free base is used in oral suspensions. It has a role as an antiemetic and a dopaminergic antagonist. It contains a maleate(2-) and a domperidone.
36688186	2.0174863 8.56241 2.6929429 -3.3232021 -3.293796 -10.033336 -3.1334245 3.744141 -0.15863602 2.073095 6.7313557 -5.7309465 -2.3041382 2.1901915 -0.7761812 -1.860992 -2.2028527 -0.810215 -9.535495 3.720973 -8.648694 -7.3859634 -4.2203755 -4.7606287 -5.2200103 3.5269423 1.5712906 3.4025776 -2.8516333 -6.934262 -0.9944912 -4.7236924 -1.4456536 3.9402087 5.858067 4.045762 -0.5858333 4.717794 -3.470698 4.024948 -5.618293 -0.9258597 -1.9088471 -2.7913237 -3.6318815 3.273021 1.8384719 1.4954586 -3.5708811 2.3174033 8.355733 0.47724807 3.2440188 2.9233503 5.7851844 -0.47050336 2.4172451 1.4201162 -3.9961877 -2.2423618 1.2877359 -5.2600355 3.9084332 4.403164 -0.16121565 0.7512537 4.3567295 -0.4781342 -0.04399988 -0.31317902 2.10669 5.4677186 -5.3082147 0.117617846 -4.0392537 -0.11537835 -5.51188 0.5106815 0.84776187 3.2242482 -2.8980727 -5.6336017 -0.6962341 -0.002538979 1.0136995 -4.454418 4.813251 5.5470533 5.2585387 1.178453 -1.4949474 -2.8665915 0.0497336 0.094310194 -1.0804005 5.047429 3.8008826 0.027978882 -1.2836517 0.9733793 5.5130773 1.2614101 -4.4323416 -4.5527725 -1.7912799 -4.7068048 -2.9524689 2.1938775 1.2473141 1.9352052 -3.1469035 -5.0415573 -3.2053385 0.3610573 5.7611113 0.12976629 -2.3795605 -0.35556567 4.3019185 2.5411124 5.301582 0.80590886 -9.089263 -0.12526938 2.0251484 -4.0522814 6.090512 8.842239 -1.507243 2.3125682 3.838448 2.548392 -5.3496437 2.977503 6.788014 -0.8294393 1.7352962 -1.6267192 8.951494 -0.02632758 -1.2473396 -1.3478271 -0.9102865 4.8308234 7.9407144 -7.3059497 1.0898561 5.0933805 -0.95336694 0.87276137 2.028983 1.4060656 -8.397599 -1.0860487 2.5460281 2.4736865 5.445089 5.1890893 5.1424623 -1.2541794 -4.646812 2.0278847 -2.7484937 -4.1176386 2.501481 -2.6714168 7.3314853 -0.48156723 -4.103175 2.8805888 1.3723203 6.6754055 2.4465556 -2.9586596 -2.7900863 -0.35639447 8.714684 6.4777403 1.1346498 -7.0268736 -1.2548517 0.08361029 -5.9277744 1.0656928 0.9840807 -1.0953146 0.34760493 -0.0902622 4.1984634 3.0117562 2.883352 7.172536 1.6593809 -1.1713767 -1.5795304 1.7540245 2.8834746 1.2170905 -3.013934 -2.5319118 -4.2914867 1.1331116 4.2254376 3.8070421 3.9849088 0.72412115 -0.33839113 1.2664938 4.5484357 2.7009532 3.2751536 -2.4297318 -1.3128308 1.9824592 -1.4461137 1.9919167 -2.4146142 1.2430028 6.0754538 -0.68222255 -2.136752 -0.47480482 -0.8164608 3.1010652 -5.9343853 -3.0045252 -1.4235234 1.4011444 -4.243862 2.9312267 -0.20797819 4.638486 -1.7126554 0.28900367 3.6254125 -4.838792 3.9593103 -2.1369486 -2.4308553 -2.3851106 1.7675256 -0.013875373 0.9788098 -3.1903515 8.114456 0.63386095 -2.5294437 0.6309869 0.058074594 1.9902973 4.320438 2.0351574 0.4259431 3.9645026 -0.51002085 -0.08132117 1.8484007 -4.00692 -0.5307357 1.8966775 3.455784 -2.0748727 0.86565983 -1.6929002 1.3919716 0.85312676 1.4291304 -0.11740658 5.0196776 -4.5483723 2.1633353 0.8646844 -0.2618196 -0.7733833 8.265889 6.166667 0.8656093 -6.2607803 -0.042114735 1.405532 1.5927787 -1.7468807 -2.5121677 0.9016069 7.808398 -2.1420534 -1.1349548 -0.29457843 3.747009 1.5662804 6.0322785 0.30692896 5.913776 -7.4266047 -0.59082776 -4.853922 -5.1321907 2.3374753 4.909133 3.2680488	6-phosphonatooxy-D-gluconate is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of 6-phospho-D-gluconic acid. It has a role as a fundamental metabolite. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 6-phospho-D-gluconic acid and a 6-phospho-D-gluconate.
689010	-0.111036554 6.7117944 -2.6765726 -1.2528175 0.45265198 -6.6455956 -6.1916957 1.8915797 -3.9178302 2.5060008 3.6764991 -2.6073296 0.26959357 5.7514577 2.6145267 -1.8598595 2.8523695 1.5466478 -5.928768 3.5714624 -3.0316849 -1.364649 -1.4838414 -3.6568723 -0.070100725 -0.22909012 -0.76641583 5.9371233 -0.5958421 -2.9664474 -1.1869164 -1.0807033 2.7949357 1.9699142 0.36524013 2.5276716 3.0130064 0.5900777 -1.8463266 -1.5392286 -2.6576934 3.448996 3.6859245 -2.9423776 -1.5996511 -4.706374 6.173243 -3.8214629 -1.0450257 1.3107667 5.8172593 -0.22891973 2.9196138 1.8090701 -2.968264 0.23689742 -3.4758275 -4.327183 -4.4481664 0.55238914 0.3726886 0.8610633 -2.5625138 2.0040436 -0.811651 1.4196364 -0.8945166 1.7883937 -1.3345928 2.0849023 -0.3668305 2.955424 -0.432195 0.53627175 0.99423486 -1.9485615 -4.3026605 6.4056096 4.397723 5.0613036 2.4773552 -2.6965508 2.1025336 0.09238734 -2.4417937 -2.111899 1.2148933 -5.3414674 6.38082 -2.239838 -0.21083874 -6.140651 -1.0900607 1.1232078 -0.31795377 1.3609321 -0.8584788 0.17742643 -4.9039617 -0.93529123 -2.8974311 -4.8697686 -4.53653 -2.1011853 4.7497187 2.455526 -0.37498188 -4.526445 1.7107556 0.16135111 -1.6135613 -4.0014544 -3.1030514 -2.4241753 6.2419343 -4.1473007 2.6457856 0.011070885 1.2306799 4.6367846 1.1676505 -0.29835984 -3.862746 -0.8467105 8.340736 -6.4609976 3.8141239 3.6750298 -0.14001228 1.3754029 3.893057 0.762744 -6.0068884 1.6408168 6.7210693 3.6567855 -1.6178662 -4.21167 -1.7408838 5.676144 -1.1037842 0.03507449 0.23343034 4.621753 7.6847186 -3.9215286 -1.2590545 0.4439671 -5.3816795 1.4850062 8.242334 -5.2756515 -10.44234 2.218139 -1.1898863 -1.3966329 2.698894 -1.3286936 -0.53391635 -8.041019 -1.2177023 0.21156128 -3.0973616 -2.343977 3.2422023 -0.79583037 8.923446 3.0848405 -3.0928566 -5.063661 -1.8355598 -0.83333755 5.314654 -1.0217506 2.1519957 -3.5723379 2.6302247 0.08270141 -4.3557234 2.1426165 5.630697 -0.026994359 -6.604479 -1.9464462 2.639428 0.62531215 -5.214418 1.5847801 -1.4520955 -0.6490818 3.8075047 -2.6264622 0.24476366 -1.7741578 -5.4211326 -2.2529619 4.731724 -0.58475703 -1.091157 0.75135183 1.921175 -9.12481 1.5519295 3.821593 2.5578232 1.5675309 0.008523956 -2.930685 5.0990024 1.7124918 -0.11770256 5.681224 1.343924 -0.68616843 3.8623054 1.5096551 -0.9733489 1.457037 -1.3496922 -3.1138978 3.3142996 -8.228991 -4.256561 -2.6161964 -5.031738 -0.61676294 5.0141077 -1.9240831 1.1987493 -2.1065228 2.8782766 6.4199495 4.587427 -0.42226094 -2.5811546 -1.2527554 -3.4285655 0.23800614 0.56138825 -2.9540486 -1.176723 -6.493859 -5.8310466 0.48206806 -0.7488682 -2.8619065 2.6082494 -0.38275266 -3.6744604 0.6594591 2.1572888 6.772327 2.7451572 -1.3087728 -2.9772646 0.55268157 4.446083 -4.066658 -0.35501918 -4.7090297 -2.6151898 -2.3048205 -5.1559687 2.1429985 -6.460197 -1.7803655 -1.7119503 0.63526726 0.3768666 4.2557554 2.496154 -2.2389526 1.4847916 7.114474 7.6698728 -2.8585835 3.3108392 4.367211 -0.35568494 -0.54280853 -8.611116 -6.449433 -4.7499213 7.279137 2.8048823 -3.4583516 2.1104655 -1.2358855 6.4737244 0.45418528 0.013831958 0.9056882 6.25786 -1.1992 1.6849535 -4.536502 2.491712 -1.2789031 0.09929353 5.269847	(2R)-flavanone is the (R)-enantiomer of flavanone. It is an enantiomer of a (2S)-flavanone. It derives from a hydride of a (2R)-flavan.
10535477	-1.2826109 1.528039 -1.137142 -0.3008028 1.031628 -4.886528 -4.1256156 1.3966216 -1.5225805 2.4547567 4.5997524 -3.2800238 -0.21577072 3.0264544 3.304894 -3.1428993 -0.004491601 -0.11945099 -6.5563493 2.2702582 -3.2423246 0.028534293 0.3432501 -2.273652 0.24859431 -1.9446214 -1.2042478 2.3724496 -3.228986 -2.2166548 -2.1669123 -1.0851593 0.5339283 2.4984841 -0.5621807 1.7985038 -0.14545397 2.604237 0.80684847 -0.96926206 -1.3162689 0.080096796 0.44676834 -0.23614454 -2.156362 -0.9779157 5.6882124 -3.7605793 -3.1602147 1.2055213 4.6432176 0.9695609 3.1696131 2.8547125 -1.9132301 1.5053256 -3.5856316 -1.4106286 -3.7976239 -1.5986797 1.7617174 0.15870427 -0.9921269 -0.56347334 -1.7664647 1.9740622 0.22854455 0.94474214 -0.7885976 2.2481601 1.0902106 -0.36063495 -1.0927578 0.29217798 -2.5233707 -1.9073899 -3.0007756 2.7750697 4.967602 5.432498 2.670337 -2.2078853 -1.6398908 1.6343126 -2.2536225 -1.6063983 -1.2160873 0.24298486 3.711863 1.2312548 -0.33986425 -3.9877234 -2.528356 0.8408972 -0.18468368 1.0822333 3.919979 -1.8630306 -3.4378653 2.1401553 -2.2918453 -0.25610316 -3.3090696 0.9457234 0.95617837 0.48351592 0.34185788 -3.007838 2.2094717 0.70839596 -5.240947 -0.27065408 -0.3322994 -2.8329992 3.3183622 0.719159 1.7614691 0.12813419 -0.8363899 4.393274 2.7818909 -2.0780795 -3.1016455 -3.3185027 4.3706098 -2.4322531 3.4635296 0.46621186 1.2454791 1.9266589 1.8709877 -1.7186091 -1.5385623 0.9314063 1.2610898 0.756544 1.562663 -4.931393 -0.45033008 2.312944 -2.8601716 0.068891674 1.4105747 0.5643942 7.2102633 -0.7764153 -2.1556792 2.1674242 -2.1988788 -0.63184965 5.1445694 -4.9144306 -2.9798007 -1.0265882 -0.3893026 0.9691115 0.66849124 -1.1665645 -0.5505099 -0.772012 1.0235364 0.21924485 -2.560798 1.6955647 3.629597 -2.3304222 4.8368587 1.5569177 -2.2960567 -2.7114964 1.6226879 0.207424 4.0926323 -1.5734284 2.2953668 -0.79123783 4.6172013 0.8764889 -3.0015824 -1.4364944 2.8492541 3.27515 -2.0917993 -2.1886246 1.3815506 1.6480901 -4.528565 2.2745411 0.67692 -0.13470866 5.3571267 1.2956048 0.5999677 0.40644947 -3.7740922 -3.0574558 3.3151994 -0.07959608 -0.39796925 -1.1952196 -0.35109094 -7.5267906 3.545016 3.2959878 1.420609 0.9397498 0.05013044 -0.18053806 4.6866364 3.93804 -3.835889 4.9373283 -0.20359468 1.9505608 3.3992572 0.5501918 -1.009963 1.8980339 -1.0957091 -1.504978 0.3473267 -5.0779295 -3.147546 -1.7780176 -2.1277134 -1.8479617 4.4964724 -1.4758352 3.1690009 -0.72701746 1.3821914 7.626337 0.70550615 0.7496035 -1.0039788 0.13261281 -2.1706743 0.11631973 -0.69965196 -0.84579694 1.5723484 -4.3465886 -1.701814 0.39413062 -1.939918 -0.5745735 4.53422 -1.1982006 -3.0493908 1.7227416 -1.3537363 4.441271 4.5896206 -0.07842852 -3.7800395 0.21357581 1.4062457 -3.2078226 1.6506443 -3.2924862 0.25944293 -2.1232226 -1.0873106 1.1581641 -2.4043922 -2.6191077 -1.2854629 2.9913476 0.5336823 3.4579997 2.5601535 -1.8768339 1.4418648 8.480938 6.889145 -2.880144 3.1976259 3.8323472 1.4877582 -1.6124475 -5.0334425 -5.283151 -5.819863 4.365303 5.22605 -2.9664757 4.329604 -0.8052534 3.1914942 0.5138176 5.059818 0.20660472 4.2297716 -1.6078593 1.5040958 -2.0181105 -0.94299936 2.3036315 3.9948435 2.0867367	2-diazoniobenzenesulfonate is the aromatic diazonium ion that is diazotised 2-aminobenzenesulfonic acid. It has a role as a hapten. It derives from a benzenesulfonate.
46878550	3.0622816 12.597085 3.4685879 -6.5583534 2.5282133 -16.847853 -0.9053457 6.440149 2.1524444 5.1418705 5.556582 -10.710904 -4.1243486 1.67379 0.038754836 -3.2960243 2.2873585 2.1240776 -22.457134 6.104078 -9.786181 -11.644604 -4.728704 -14.4839 -9.102826 8.645099 1.7680742 10.937004 -5.066427 -8.155132 1.452373 -4.640866 -0.2036191 10.833191 16.419462 5.649535 -5.4897513 18.379202 -1.626018 6.3038316 -9.466234 -5.9498415 -3.6658266 -4.448819 -13.229027 0.6661752 -2.2114153 6.841887 -1.5738883 16.102385 12.757388 3.0941713 10.355176 5.5276937 13.829979 -7.2551885 0.12868813 3.3305411 -3.0812354 -5.330007 1.3273731 -15.775616 4.2077236 16.755741 2.2322168 0.62786615 1.7382678 0.08093703 3.7014825 -4.364301 0.3989457 1.7573555 -11.135436 9.087487 -1.6093112 -1.2372639 -10.331201 12.215877 1.6677309 3.7371874 -10.246991 -6.803984 -1.6369339 7.65357 3.082249 -1.3788275 10.561797 5.9744053 16.830088 -8.16756 1.8214087 4.1392736 5.5700293 -0.16811594 -0.21809106 -1.5366529 8.8470955 -0.06363215 7.3845544 5.3816075 11.407843 5.5807743 -12.287686 -2.0270376 -4.2821765 4.857143 1.6678075 3.1295676 4.493662 11.390969 -9.003736 6.298068 -6.487622 -1.7675698 9.02576 -4.67684 -4.1747108 6.208511 11.55213 11.667855 16.183369 4.53976 -16.16966 -2.6375945 5.920158 -22.422462 15.34249 15.6956415 -5.1374803 12.081463 11.537191 -3.423409 -10.022793 11.24002 19.846176 -0.76315576 8.216885 1.2581085 21.320465 6.6535153 -9.9164505 0.8711934 0.81711566 6.135854 23.029995 -18.564035 -8.265178 19.3321 -15.020182 3.5739183 10.582995 2.4553545 -13.663282 4.1681514 -5.809401 7.5818315 17.518082 16.783087 24.479048 -4.5703106 -18.592884 3.426683 -11.752979 -7.27111 10.294043 -1.2587421 22.139982 11.638947 -11.056814 6.7174077 10.079904 15.842528 3.145421 -0.62453395 -3.5928538 -0.07935472 20.298286 10.704915 -12.088843 -11.906029 -4.2389975 1.6007079 -10.405965 1.4194432 8.525565 2.3672173 1.963474 -3.0173295 6.1077824 7.2060566 5.964479 16.910015 -0.28872806 1.1999254 -0.40714774 5.2077127 2.8869598 7.833995 3.1007206 1.5962757 -7.702285 -2.2032516 7.2828984 10.142664 5.4273767 -5.946457 -0.35376108 1.2307913 1.9891424 7.3077726 -1.695431 -1.3472404 1.2264564 -8.742531 -3.1415985 3.2036765 -8.665303 0.14231724 14.221615 -6.9331374 -5.351513 2.857415 -5.107669 9.965046 -19.9689 -4.6056914 -9.61433 2.4031415 -3.567457 7.5052032 2.0977192 4.8006196 -5.166369 -3.6735024 -0.8290465 0.39019147 18.517586 -0.40275213 -10.089643 -2.1864514 -2.5680168 -3.4913092 2.710515 -3.8431706 10.310095 3.6425962 0.92212534 -5.7854934 -3.2763379 5.6819897 7.601229 0.5226982 -3.813405 4.9038363 5.0346246 2.1701055 4.8656864 -16.274868 -9.373013 -0.2645257 -1.607667 -7.868577 1.2708331 -5.0604377 8.390135 -1.9903803 4.264144 -5.6341114 11.143723 -5.0632915 -4.510354 -1.6511484 1.9990993 -0.07400429 10.324043 20.002636 -5.9902153 -11.579008 10.624176 -0.5264171 -1.8660468 -4.796917 -4.0587263 -3.2164185 14.02297 -1.4479628 0.17172424 -4.830839 10.52176 5.889581 9.532607 -2.0968285 15.766348 -2.1752126 5.2100134 -14.635175 2.8261664 -2.1311057 9.394131 7.7266297	6-O-(1-O-stearoyl-sn-glycero-3-phosphono)-1D-myo-inositol is a glycerophosphoinositol antigen having a 1-stearoyl-sn-glycero-3-phospho moiety attached at the 6-position of 1D-myo-inositol. It has a role as an antigen. It is a glycerophosphoinositol and a 1-acyl-sn-glycero-3-phospho-D-myo-inositol.
1548897	0.31315666 1.1013719 1.637516 -3.5801902 0.32968318 -3.0019577 -0.73281515 2.6723373 -1.2408327 1.716925 2.2382436 -1.2266773 0.5192159 -3.2920225 -1.0578473 -2.9701002 -0.7299719 -0.009253018 -2.0684834 1.4181234 -3.9172084 -3.5548422 -2.753469 -3.8753188 -0.22900641 2.7646735 2.7994998 1.2461785 -1.3019912 -3.354382 -1.2767894 -3.7314847 0.05852825 2.6735024 1.4652337 2.008248 0.18144861 4.0558524 0.7956141 4.2734056 -2.3944433 -2.5621612 -0.14713185 0.08757788 -2.9559486 1.2916957 0.61200833 0.31188223 -1.6386399 2.1727374 3.6067548 0.50598013 2.53551 2.436969 2.195488 -0.87757516 2.437624 -0.42667627 -0.9823022 -0.76342744 0.92448103 -0.47832233 1.6034901 0.55227387 -0.86153924 0.9170364 1.2122872 -0.25912437 1.0653372 -0.07232532 0.9896251 1.7851958 -2.5600016 -0.24591683 -2.2076836 -0.60933566 -1.9646416 -0.90968525 -0.25139147 1.8140835 -2.3793905 -3.6745632 -1.5989562 1.5234029 1.7187381 -1.4896064 -0.23742606 2.792825 0.4121154 0.9251075 -0.46522868 1.6398814 -0.23525983 2.1302323 -1.3659195 0.2477358 0.90769005 -0.73186636 -0.6942978 -0.5671475 1.3438472 0.8268085 -1.8856636 -1.4639912 -1.2145252 -1.0023147 -0.7037736 -1.9400896 0.31709683 1.9692115 -2.4695761 -1.0741159 -1.9634746 1.0901042 2.0458503 -0.5702571 1.0291339 -0.010514334 0.3172039 1.4507608 3.2395573 -1.3326 -1.9341745 -1.2645233 0.39113402 -2.9632916 2.9441211 2.6117322 0.17434403 1.5561408 2.8558989 -0.061998487 -1.3010733 1.7629406 1.6527568 0.17566484 0.46496752 -0.56560093 6.0215755 0.28703034 -0.04597806 -1.2058059 1.093975 3.4664009 3.0007572 -3.2682395 0.6255592 2.8014984 -1.4723458 0.6026129 1.4381284 0.7166239 -2.0659347 -0.9560267 -0.08437283 0.20792136 4.0681887 1.6880143 2.725394 -0.59287286 -4.8720627 0.6262195 -1.4717475 -2.4309204 1.377384 -3.829867 2.348544 1.5966355 -3.8506958 1.7446961 -0.4328168 1.2427368 1.1563708 0.25293213 0.93895954 -1.1266853 3.2182386 2.9176693 -1.5613061 -3.897271 3.26763 0.114103235 -1.4534746 1.652978 1.4534487 0.19913346 -1.5167087 0.70298743 1.0266159 2.6110094 3.206963 3.7966247 -0.4663421 -0.17956051 -3.3357863 0.7250807 1.1987374 2.151214 1.0803554 -0.655201 -3.7826686 -0.76643217 1.3608531 3.0613732 -1.716327 -1.100437 1.6614796 2.0182345 1.0310565 2.503808 -0.49988222 -0.24816294 -0.012135424 -1.370084 1.2055417 -0.11768101 -3.8005488 -1.7058612 1.1659364 0.6796594 0.5822413 2.6437767 -1.7939637 1.9198527 -2.7028885 -0.3601204 0.03264062 1.323227 -3.300298 0.5813869 -1.1763067 0.61362284 -3.3600893 -1.4755156 1.7700815 0.5112887 2.7738585 -0.57917833 0.13230765 1.6221797 2.7987554 0.81810784 -0.89593536 -0.73261154 1.440278 -2.134679 -0.62681836 1.053072 -2.299749 1.0369062 4.066264 0.9129311 -0.35228726 0.773142 -0.6953037 -0.50962865 2.8109422 -2.5921617 1.0478506 -1.6312673 1.7466841 -2.6522584 0.4899519 -0.7160596 0.44549584 0.6684817 0.49759942 1.2804313 3.3274598 -1.0932606 -1.598609 1.6277058 3.3408983 2.4911854 2.6806107 -1.3752881 0.13284038 -0.8808896 -1.8835013 -0.3986959 -1.4488448 0.05966358 -0.8563063 -1.1626817 3.2184412 -0.50358146 0.29512307 0.40933767 1.9135574 -1.2865975 5.7354546 -0.74559754 2.2140126 -0.8570715 -0.47795802 -3.844979 0.101963356 0.062794186 3.2057087 1.426018	Glycylglycine zwitterion is the zwitterion from the dipeptide glycylglycine formed by proton transfer from the OH of the carboxy group to the terminal amino group. It has a role as a human metabolite. It is a tautomer of a glycylglycine.
91666345	-3.1045995 13.130355 0.52923644 -24.351936 0.8448336 -27.582981 -4.8226748 11.043475 -12.950872 1.3554688 11.947866 -22.127615 1.6515825 -7.6967115 -5.239081 -12.10792 -3.6093686 -2.3277786 -24.735205 12.332125 -24.825602 -16.124176 -7.5701957 -22.115396 -10.04692 5.9078956 13.063694 13.938523 -12.025985 -19.542332 2.7973804 -12.607135 0.14158764 18.94792 10.356327 14.942045 -4.081613 14.253314 -2.6482031 26.617634 -5.7566066 -3.3238366 -7.3022723 -4.399277 -28.922049 -4.2782884 3.1574326 8.711323 -6.611515 20.359419 17.63175 9.188026 3.135833 13.334916 12.620436 -5.79886 15.852249 1.9701687 -4.0655484 -10.629164 -4.352231 -11.122132 22.24051 12.849641 -15.83929 13.418255 14.294843 10.285811 -1.3429098 3.3820944 -0.5288873 19.24347 -23.653849 -0.24917828 -12.381169 -0.02194433 -15.401163 0.12142521 6.855874 25.586748 -22.725315 -10.612211 -9.904244 19.729696 13.826562 -11.449239 3.583466 11.905932 21.758272 -0.267636 -5.22292 0.22743215 -5.937974 13.5009575 -3.6281483 6.682774 1.3079697 -0.027796142 -14.990074 10.046567 6.5709105 6.164469 -12.613659 -11.770423 3.2505834 -11.746987 -7.1924076 -2.0540388 -2.8689058 19.03516 -17.699532 -17.398436 -20.937902 5.048503 9.036219 -9.3088875 8.637682 16.259565 6.9869633 20.258274 10.863407 -1.7523528 -16.968464 0.11650902 14.930332 -25.324286 30.422047 30.957287 -0.5685148 9.737593 35.55981 -0.47172698 -20.572014 21.305517 19.954393 -7.2659187 -9.895444 -5.596046 34.41183 2.643614 -7.349394 -10.380508 4.1734133 19.021654 27.797361 -32.423435 -5.8364215 15.4648485 -23.343037 -1.0756623 10.305027 -3.0837965 -18.537195 10.99508 -4.3105497 -2.4315097 20.384512 10.688302 20.847801 -15.065753 -23.573385 0.8666347 -12.062004 -22.322155 9.55627 -19.47134 31.882269 11.85623 -12.919087 0.06958468 -10.540606 17.167212 7.899155 2.6881807 -1.1854894 -14.262122 32.301632 27.35942 -34.067646 -39.479347 21.416735 -4.8121285 -12.630284 9.938582 20.473364 9.381997 -9.883597 7.1630416 11.385607 18.89193 25.15522 19.238298 4.7632976 -15.744589 -8.988502 1.2582091 11.078891 10.79565 4.8389525 -5.346023 -11.9167 -15.991127 8.108505 14.23945 -3.4024262 -6.4198537 15.598081 10.087825 15.400788 12.28589 4.5769925 3.027115 2.8438096 -4.1525683 7.3240495 12.668929 -21.80018 1.044729 8.372655 0.48194966 1.9610925 5.3521075 -13.638663 6.1320124 -30.91803 2.736251 -6.383234 4.82123 -18.737272 14.257666 0.494845 10.634771 -22.766954 -10.209993 9.714045 7.7470126 14.233396 -0.8438324 -2.0617683 3.5935068 9.604083 2.9249992 -0.6282083 -4.0442266 9.328792 -10.055369 -1.5110285 -2.63638 -13.936293 10.0699 22.521658 10.265903 -1.4616046 11.308803 -12.845598 0.55441517 21.840418 -12.2142725 8.1609 -3.428589 5.2268896 -17.568018 -8.3245535 2.6660128 4.565517 3.5758634 9.328554 12.654171 19.261986 -9.700593 -4.5690956 -1.7418574 5.9488616 14.655333 24.87898 -6.371377 -0.20745155 4.2261906 -6.6327753 -4.781649 -16.796455 -2.4536178 -5.237598 12.244271 22.545258 -2.182631 3.241862 6.1085253 11.800408 -7.948071 30.47109 -2.6931663 18.672964 -14.501423 -5.659571 -22.602694 2.382053 2.081892 10.93656 10.593463	Lys-Thr-Trp-Gly-Lys-Asn-Leu-Val-Ala is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-alanine joined in sequence by peptide linkages; synthetic variant K9A of the yellow fever specific peptide epitope K9F.
392622	-1.470973 14.602322 -2.6092422 -15.242988 -0.03853497 -14.505195 -11.654821 4.91585 -14.023646 5.270621 9.998641 -11.628746 3.6727977 8.6341505 3.7997713 -8.225003 -1.8098543 0.40642685 -16.313175 9.408864 -15.3735 -4.9980254 -4.087275 -14.028027 -7.3198986 1.8325084 2.1773612 11.927247 -4.5451565 -12.967653 1.9268095 -3.6553025 -1.3139023 9.844519 5.3851037 9.588159 3.163557 5.143103 -3.2587144 6.120695 -5.322438 0.10001049 0.7470056 -4.6942816 -12.625717 -6.1792445 12.787376 -4.985709 -2.6101794 7.317043 14.434221 4.117931 7.71326 7.1523557 3.1414413 -1.793281 6.6158514 -4.4480724 -9.045908 -4.183035 -4.4121513 -8.959262 9.484822 13.058727 -8.080846 8.047651 3.1691294 0.76454735 -2.1893883 2.9083405 -3.8800433 13.837229 -15.409253 -2.0555437 -9.764872 0.025022894 -12.274974 6.4248657 8.700399 16.464668 -4.131049 -3.115615 2.0137277 6.9999914 2.0590925 -3.1474335 8.551024 4.0638986 19.49901 -1.8845774 -8.17547 -9.789985 -3.9281402 4.6392374 -0.7436781 6.6407385 -1.0231553 3.6647785 -9.326786 3.393463 1.7150835 -7.0825744 -8.100504 -8.883403 3.572349 -4.1826735 -3.6026804 -4.1839314 -1.8031718 9.297967 -8.411601 -14.901653 -18.656673 -4.9676447 6.5416374 -6.043863 7.920943 11.225046 0.25831372 13.444967 7.6872063 -4.0594783 -10.533072 2.7074847 16.435343 -19.43503 19.852917 17.723108 3.771702 4.408353 20.818655 0.61017483 -18.958342 11.541225 13.457811 -0.48637736 -7.098213 -8.773537 12.054146 2.4075863 -8.699125 -1.4793384 -0.20462072 8.862934 18.878727 -22.500418 -0.6858935 6.2426095 -18.523706 2.4386604 13.225113 -9.385082 -20.304586 7.6248717 -3.0359704 -6.7289476 7.168161 4.424035 9.326158 -17.186752 -7.179016 -0.58230513 -13.114641 -11.844041 5.3017826 -8.81762 25.03311 7.9491315 -2.93377 -0.9758016 -4.0054545 3.403737 12.162995 2.1716523 2.101706 -12.956548 17.366568 10.191807 -21.27379 -16.428677 16.040005 -0.15010655 -7.6575823 2.3215244 13.294337 3.3617556 -10.841662 10.663332 -0.52800435 5.4102974 20.978912 4.2489004 0.8372684 -10.805935 -3.5044732 -8.618539 4.546064 4.0343733 1.0361115 -2.1528986 1.9835811 -15.940671 4.622932 8.06367 0.16244362 0.94798297 5.2755194 1.4823177 12.72195 6.5884147 3.7784307 8.620223 6.931198 5.716497 6.4804015 11.558517 -10.011051 7.3411565 1.4325476 -2.6408443 3.8814905 -13.5954075 -11.140945 -2.6578832 -19.874342 2.577392 8.704733 -1.7076144 -6.5174537 1.6753026 2.768602 13.653027 -3.759299 -8.200132 5.069425 3.5475607 -0.58391047 0.87135834 1.1428056 2.6044438 3.6116855 -4.5434117 -1.7016629 -3.220097 3.8107016 -3.648073 3.155557 -1.431566 -10.755222 5.9301186 8.325971 10.70569 6.8035126 1.9858629 -9.159904 -1.2151604 11.701473 -5.1222935 3.1107028 -7.3125715 0.9995249 -5.98936 -10.067053 5.489175 -3.6338716 1.1566806 -1.6296052 6.502549 7.3372817 5.1787376 -0.96721363 -2.4156768 3.529911 11.345227 23.207731 -10.9671335 4.115462 7.961492 -3.5283816 -1.6755157 -12.375573 -6.5290837 -6.695556 15.760173 13.013149 -0.14247781 8.08047 -0.13765797 7.001827 -3.5750434 13.403601 2.604305 12.587587 -11.184671 -0.4582702 -15.066103 -0.69227964 6.8232794 2.7635043 4.563393	Ritonavir is an L-valine derivative that is L-valinamide in which alpha-amino group has been acylated by a [(2-isopropyl-1,3-thiazol-4-yl)methyl]methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl group. A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug, a HIV protease inhibitor, an environmental contaminant and a xenobiotic. It is a member of 1,3-thiazoles, a L-valine derivative, a carbamate ester, a member of ureas and a carboxamide.
46878384	4.7306113 6.7950015 -0.48923984 -5.186966 -6.3261123 -6.14886 -6.986206 2.19482 -0.18042657 8.625294 7.1760516 -7.802539 -2.2585533 8.62483 1.1474831 -5.4940715 11.377519 -1.5053322 -12.224745 2.9931037 -4.699195 -14.97276 -9.746037 -3.1199598 -6.525715 5.570539 1.7164011 15.432591 -2.1131904 -10.494169 -0.84047675 -3.7841833 0.22795092 7.2787657 9.917472 2.4000347 -0.7737153 7.7818565 -5.231484 3.1931734 -5.960307 2.1706069 12.071647 -7.470576 -3.019093 -5.456199 2.3046474 -2.3262403 -1.970826 6.821902 8.9727 -3.8433456 9.30441 4.8442693 3.2407901 8.381978 -2.0632772 0.46553436 -3.2005513 0.29755843 7.903025 -7.775222 -4.9919047 11.752458 -1.0658458 -2.9350212 6.3088512 5.8760633 5.0181417 -3.2749584 -3.4533305 1.613887 -7.6684666 -2.5857542 2.8866959 -4.964996 -3.9854507 13.775243 4.565162 6.6456027 0.2682608 -6.6252885 1.2542377 4.666789 2.5020437 -2.3604717 2.282245 -1.9077779 10.821766 -5.4338207 0.8713566 -0.94661367 -1.2192218 0.30929753 -3.067888 6.9289103 1.3986278 5.6936727 -3.1911738 -3.436583 0.11303598 -14.366734 -10.347441 -2.3204372 5.8044534 6.081656 -2.689331 -10.733045 1.2078999 5.464088 -7.3500824 3.592151 -4.3775935 -4.481696 11.488989 -5.3510547 1.4084728 -5.373086 4.4219813 10.802757 6.614898 0.57891315 -6.7485175 -4.213596 9.477924 -16.022686 11.043924 4.4236064 -1.7371595 10.218998 4.5598865 -0.84538114 -9.02799 5.934998 13.7733555 5.1723433 4.4542956 1.473017 12.639638 10.67541 -5.3291345 -2.3482668 -1.3927734 7.858995 8.358397 -10.934125 -4.793888 7.3266993 -8.016918 -1.4893298 0.47259104 -1.3740447 -15.725096 1.3329742 2.7037256 -2.8496282 9.684007 5.7708316 8.701829 -9.085575 -8.469927 4.2828164 -4.829509 -8.707194 -3.515827 -0.7206692 14.329811 6.5781946 -9.964229 -3.1899338 1.4490385 6.4175196 4.6026735 0.22256215 -3.4480057 -4.8596535 2.5559168 9.659654 -1.0912936 1.8805486 -0.19057858 2.4954891 -12.845481 -1.8580749 3.536593 -0.7122668 -6.7137017 5.159547 3.3058736 2.6736684 7.6362877 5.182002 2.4365802 -1.3280218 -1.1146566 0.08163175 11.604619 0.54665726 0.96798575 1.1505702 -3.7848072 -4.048809 4.9091988 14.976749 0.7711831 1.37244 5.2030315 -1.0864005 4.1402626 6.6195774 0.32815045 0.9564567 -2.152944 -11.442789 5.4064136 -0.11432572 -1.5268806 -3.255629 1.3026742 2.2116277 5.2100616 -10.06847 -7.506806 3.234353 -6.8593736 -8.12629 4.325566 -0.029220507 -0.37222898 1.0984137 2.539106 3.2685559 4.2305465 -3.6459806 0.45534652 -0.12967369 5.3404207 -0.03608249 -2.700361 -9.288652 -0.1723606 -1.8876511 -11.785725 1.8986949 -0.8539413 -5.425192 0.24682945 5.8380504 -5.1997385 -4.514283 7.99477 4.8424077 -5.564657 0.17031875 -0.32059464 6.203088 7.607788 -5.847987 -1.5047172 -5.3751774 -4.706921 -3.7436752 -1.8671577 4.1019087 -6.412312 -1.4307499 -1.3974469 -2.0461855 4.551206 -0.15307581 -1.0805641 -1.534367 2.533832 10.968945 9.989334 0.10733342 0.8522601 4.191962 -3.535515 -2.9485369 -15.591296 -4.05767 -3.1981437 3.0000196 5.1216774 -8.006473 -7.7524514 -0.43332672 15.808114 2.3430054 8.394493 -0.6672732 17.612793 1.7139786 -3.3103654 -15.96752 4.2612767 -2.646224 4.354087 11.313023	Deoxylimononate D-ring-lactone(2-) is dianion of deoxylimonoic acid D-ring-lactone arising from deprotonation of both carboxy groups. It is a conjugate base of a deoxylimonoic acid D-ring-lactone.
56845948	0.35537654 0.17387606 -1.6870794 3.7006922 -7.120251 -3.4295876 1.9204078 -1.1071115 -2.3449385 10.486317 0.669639 -3.1607685 3.9192197 0.50929564 -0.59745216 -0.15820788 6.920434 -2.0645695 -8.291924 2.5828328 -3.8865716 -3.191619 -0.68238133 -4.9195194 -7.183184 2.3011024 -0.52135 5.697166 -2.4356117 -5.5575233 -5.550227 3.7656603 2.9624925 9.738243 2.4282043 1.0999229 2.6766722 3.292245 1.5873088 6.822593 -3.2433798 -2.0808427 2.5611928 -0.21763003 -4.803309 0.6725412 3.7338068 -4.461455 -8.329329 -3.1681697 7.909254 2.4271886 3.5125568 2.399262 5.915125 11.655542 -1.3319335 3.2452745 1.5126277 -5.0875034 5.8331933 -7.6087265 3.3515503 9.246208 -1.3775129 1.5048652 3.5016556 1.0316035 1.7885177 1.8609835 3.2991273 4.2067432 -10.304646 1.1032557 -3.2629662 -2.081306 1.0829883 -1.4370317 5.131394 -0.43403682 -0.34930578 -1.0597702 1.2915072 5.099241 1.4047425 -3.2067642 3.4757328 6.770563 4.558249 2.8267994 -1.1779205 -5.2905574 0.13314791 3.7685728 -4.696909 1.7039291 6.4623704 -3.0610847 -0.5501622 4.7588778 8.168903 1.9737797 -0.8085658 0.91194195 -2.3632529 -0.17537092 -2.3624458 8.117507 2.30801 9.919033 -2.9372122 2.0854788 -5.0970054 -5.6638384 -3.4392934 3.6782308 -1.7414278 0.58089167 1.971121 2.031664 -0.628181 -4.1056523 -3.145421 -4.059542 -2.5250058 -0.49515218 5.333677 5.125157 -0.8660815 8.726753 1.3663721 -4.33716 -6.0896177 2.026646 4.457995 -0.11800078 0.405353 1.5113783 5.9631925 -4.9810214 -4.1660705 3.857222 5.7226067 3.8065908 6.0735908 -9.462276 -6.142301 5.3342333 -3.5655837 0.3385786 -3.5589843 -8.53907 -0.073426954 5.606968 1.860607 4.244379 2.787645 4.928683 1.4880428 4.3335104 1.5879803 0.87661666 -4.98965 1.8610189 -6.344108 -1.1779717 10.21113 6.272702 -1.1361368 -4.48113 1.6378554 2.5639133 3.929345 0.703227 4.722696 -5.709035 11.356844 3.1161354 -4.251871 1.4664676 1.6862843 -0.44977283 -0.6780412 -2.358304 2.5291836 2.609285 -7.5060916 1.5727582 4.284575 -2.1694186 8.078972 2.1543908 4.8896875 -4.394583 4.414022 5.396306 5.7984285 -2.0809908 2.4720378 -0.41722757 -4.459554 0.8451366 4.2528863 1.7564837 -0.7729529 -5.150118 2.0161011 -3.5281048 3.7606084 0.4839884 3.6250927 6.4777327 3.4575405 3.7556183 9.251797 5.8823996 -6.37664 4.313678 6.207822 3.3093567 1.5817086 -4.926955 -2.3232434 1.0489895 -9.055531 -7.113194 -2.9322104 1.6576359 2.7070863 2.6414082 6.357584 9.896535 -0.56057227 -0.4506057 1.7914453 6.277267 -0.91894996 -0.41743514 -3.266977 -5.817391 2.4684913 2.7614286 0.18233936 2.5927382 -4.0282946 -2.9527175 0.7541004 -2.741892 -5.9081025 -1.3519844 3.591775 5.823533 4.2539 8.098265 -4.055474 2.456148 1.0730743 -2.8862991 1.2806367 1.6001256 -0.5381997 0.52913654 -3.3505669 -5.1212378 1.484425 -4.4506536 7.402325 0.038733065 3.9325724 -3.4032793 -3.4819455 2.9044466 1.5544873 4.0873866 6.337961 -3.6283412 -5.7582793 3.9694407 -4.1586537 -2.5125954 -6.326833 -1.8103334 -7.2959538 -3.4727604 2.6019855 -2.372915 -1.832561 -1.0501008 0.094569236 6.277677 9.476784 -3.2892826 5.0090218 -2.6208453 -2.3031359 -5.8961673 -0.17839155 11.48098 11.949157 -1.3164843	Glutamic acid-2,3,3,4,4-d5 is a deuterated compound that is glutamic acid in which the hydrogens at positions 2, 3, 3, 4 and 4 are replaced by deuterium. It is a deuterated compound and a non-proteinogenic alpha-amino acid.
54691343	-1.0881423 2.0598738 -2.2461994 -1.2983142 0.5972533 -5.425456 -3.5497699 3.0264204 -0.03148886 1.3169974 4.7000585 -6.2210755 -0.1718293 6.7729187 3.9853683 -1.3222708 4.2189727 0.040208176 -8.983814 2.1091912 -2.4743536 -4.7205944 -0.031123335 -2.928978 1.894641 -0.6454898 -0.9954188 4.80435 -1.9904305 -2.4033558 -0.85439533 -1.2433951 3.3637156 2.7809992 1.1318206 2.8468637 -0.20067766 1.5908122 1.3845776 -1.0664365 -0.66882503 0.7070173 -0.6858467 -4.6138115 0.52764076 -0.047076352 5.0051556 -1.9712934 1.3766752 4.353839 3.1432202 0.22156793 2.0189567 3.028594 -2.0822134 1.3066969 -4.110742 -3.7532556 -2.3079288 -1.5928705 -1.843713 -1.1491047 -0.28181863 -0.1862992 -1.5778524 0.20948309 1.1795244 2.5525517 -1.7113323 3.3409264 2.6862996 -1.3610562 -1.1031945 0.37644184 -1.8914486 -3.1200092 -4.0064855 6.693697 5.554674 5.4459844 0.35803986 -3.94446 -0.5400715 0.59608454 -0.21186891 -0.33089465 -0.055521086 -0.742724 5.581477 -2.2912962 -0.7275798 -4.474161 -1.0632375 -0.1268091 0.46757808 0.6922381 0.6026824 0.10799675 -3.8540423 -0.07423836 -0.5945476 -4.6206756 -5.3332844 -1.2327396 3.357133 0.8805347 0.80411315 -2.0105312 2.1160781 -2.2153544 -4.3830414 -0.90851504 -1.4254858 -0.08528213 6.0988383 -2.6306899 1.2170395 -1.4833273 2.0894303 5.829644 2.876807 -0.45897412 -4.815293 -2.2298696 4.8807535 -3.5387933 3.4992852 3.8708823 -2.9416416 1.8323668 2.549625 1.2748692 -4.526177 0.8957144 7.056916 2.7003858 -1.153671 -2.602372 2.1096215 5.1148906 -1.2583007 -2.389946 -0.6414074 4.462506 6.955274 -2.6726635 -0.92278445 1.7259536 -5.0896673 -1.0298686 6.3702717 -1.7948776 -9.557383 1.3262774 -2.9097564 1.4263233 4.3215814 0.6108638 -0.39156988 -5.218386 -0.7362541 0.10155329 -1.6444786 -3.1756365 6.151816 -2.9659743 8.048725 3.3512359 -1.2924718 -3.8097174 -0.4377516 1.4093311 5.033922 -1.8569837 1.2844746 -0.3569016 2.916443 -0.5473964 -1.9086201 1.9131012 2.8767307 -2.2533865 -5.141419 -2.8901627 2.6788268 -0.67746425 -3.4355948 1.7058215 0.5766199 0.74306273 5.0115876 -0.65212643 0.10019529 0.7460931 -5.055183 -0.19908956 2.243172 -1.527502 -1.7669343 -2.2348154 0.36609426 -6.2725534 1.5859715 2.305707 -0.47147006 -0.26024213 0.19130887 -1.8707259 4.306713 1.1220293 -1.7021856 4.9372873 0.3879391 0.9931848 2.1893568 1.0457406 -0.054522164 3.4648743 -1.9122746 -2.5818472 0.6109143 -6.5605187 -3.827038 -1.414098 -3.9262567 -1.0181291 4.6923943 -3.1412127 1.014703 -3.6695943 2.7951872 6.0986075 1.6240637 -0.116651356 -3.2079265 0.041220456 -0.47694272 0.48627904 0.8013287 -2.329744 1.0857825 -4.445774 -3.6507912 0.35580984 1.1740867 -1.3112383 2.308283 0.077929735 -1.4704841 1.495754 1.5539018 3.416306 1.9550364 0.94544643 -2.3774586 -0.2123856 2.1141322 -4.022573 0.99374837 -4.90911 0.6119127 -3.4346886 -3.089432 4.1593094 -4.045361 -0.035769895 -0.5551295 1.3998566 0.7999618 4.0199113 3.1062372 -1.0932466 0.14487034 6.34915 6.6095886 -1.2221086 3.4496534 3.3764167 0.73767376 -0.63238126 -5.1631117 -4.6853786 -2.5318975 4.0813055 3.2123275 -3.5989223 2.2734451 0.30119014 4.2159476 0.5145674 1.3065517 -0.073786765 4.568429 -1.5263127 1.2433918 -3.2353606 1.7851776 -1.10111 0.7738272 0.87434065	3-amino-4,7-dihydroxycoumarin is a hydroxycoumarin that is 4,7-dihydroxycoumarin bearing an additional amino substituent at positions 3. It has a role as a metabolite. It is a conjugate acid of a 3-amino-4,7-dihydroxycoumarin(1-).
135563721	4.105246 4.881671 -2.4363127 -4.5942936 -8.266534 -3.4669142 -4.754758 -0.8861871 4.462375 7.2153893 10.577228 -10.01166 -1.3659921 15.556359 3.2963085 -3.634732 15.485874 -3.935539 -13.008662 4.611574 -0.47600788 -14.029267 -5.4298034 1.4674985 -7.693194 0.48428077 -1.113577 13.81457 -1.3551396 -9.847823 1.483128 0.8703132 -1.815607 7.584295 9.769767 2.5893798 -3.7127175 6.5400414 -3.6986456 0.9491024 -4.5111437 5.0814734 12.114512 -9.293259 -1.1757746 -1.9086089 0.33678785 -1.4298537 -0.88744414 4.3318787 7.8761005 -8.164904 4.3767924 3.854947 2.1491458 9.9108925 -1.7710892 3.4490888 -3.305807 -0.88660014 7.0277658 -6.3688846 -5.6770396 11.986483 -5.4190183 -3.1333323 4.3835864 9.10461 0.3597369 -2.913111 -4.0846696 0.21475407 -10.310312 -2.9530435 3.1927004 -5.8763137 -1.9801507 11.538902 6.8851037 9.838739 -2.2126431 -3.2568245 -1.5362961 9.41803 2.7362378 -4.490855 1.8461821 -4.821735 10.929845 -4.356124 1.7871243 0.12929271 -2.5013237 1.5734445 -1.2572109 7.952807 2.332549 5.846015 -6.257142 -2.4455342 2.090477 -14.988207 -8.166431 1.1047233 6.16505 5.0141163 -3.040181 -12.15921 -3.7347167 7.5052357 -7.5639014 6.166835 -0.07620627 -3.8578823 9.108833 -4.5502315 1.4736238 -4.3965783 4.4204645 9.395465 4.865544 2.4366174 -4.0879297 -2.4834797 9.001215 -13.660807 10.604433 0.70694697 -1.8973374 8.143869 3.1674519 0.6092338 -10.513047 2.355027 11.302635 6.9164033 3.996999 3.9157841 13.186834 11.46618 -7.4992785 -1.6623955 -3.936577 2.3234992 5.246833 -8.791123 -8.752909 5.710347 -4.518 -1.9342029 -3.9692774 -2.4289858 -13.472215 3.9120724 5.0678287 -2.007015 5.1478205 5.994278 7.1151714 -6.4549165 -4.752124 3.6554704 -4.5987387 -3.656969 -7.272197 0.20705126 11.867274 5.006145 -9.110722 -3.698451 3.3460755 8.091217 1.071165 1.1190917 -3.1721735 -4.7076974 0.80318373 8.299174 -0.4044143 2.3693137 -3.155785 3.4693055 -9.049132 -2.2442384 2.8625424 -2.8110747 -12.326675 7.156132 2.8831267 1.8544874 8.164 5.090968 2.5435598 -6.539682 4.2525754 -1.2866194 9.180505 -3.9958801 1.768939 2.8275867 0.4627769 0.87111896 2.870434 10.426746 1.4217147 3.740144 7.634711 -1.1830432 6.226884 6.885074 -0.19557789 3.4279714 -5.1993327 -7.086302 3.957574 -0.1897758 -0.62618375 1.2608314 2.874472 3.1252182 4.752396 -6.648906 -5.668538 0.7144325 -2.9724414 -8.440951 2.176103 -0.04256825 2.0610938 2.688122 1.8784168 5.7061954 3.0984492 -7.2385087 1.6026225 2.1290996 2.8563406 -2.1608703 -2.8969915 -10.197275 -3.7880254 0.999441 -7.7097917 2.2515347 -7.0701823 -5.395943 0.528813 6.926469 -4.255356 -6.3342657 0.6968306 1.6027092 -3.344948 0.23355553 1.0746078 7.986401 4.4563107 -2.7865222 4.1100125 -2.685889 -6.6911435 -1.7274985 -6.7995477 1.6234956 -4.4178934 -2.6724153 2.2526553 0.8450033 2.3358254 -3.9416604 1.9160311 -2.0836344 -0.8739839 12.739156 6.185321 -1.4919319 0.43603355 6.5239553 -0.4151399 -5.79113 -13.630801 -4.254127 -2.4320955 2.3556433 1.1041148 -5.7182794 -9.425153 2.4840386 10.422741 3.7247038 5.8939614 -0.85551274 15.886499 2.3620856 -4.4067707 -14.170673 2.7288082 -1.0856359 2.682757 9.582121	Andrastin F(1-) is an enolate anion resulting from the deprotonation of the enol group of andrastin F. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It is a conjugate base of an andrastin F.
4055	-1.3575147 4.3774247 -3.7941954 -1.2883625 -1.7314708 -3.035323 -4.5251245 2.1190803 -0.9447616 1.8239841 2.8507175 -3.848462 1.0736946 6.936414 2.4012678 -2.3757963 2.1431978 1.4787787 -5.7768674 1.739642 -1.8288057 -2.483842 -0.8135736 -1.9675956 0.35038063 -1.1286019 -1.428434 4.5963197 -1.1731366 -4.308394 -1.5639912 -0.58032435 1.1319311 2.1822217 0.65422714 3.9870102 0.35566768 0.39482522 -0.12602513 0.0050789267 0.048727304 1.1928091 2.582291 -4.1294947 -1.0774567 -2.450794 3.646371 -2.3075123 -0.24497437 1.4580336 4.776606 -0.7980132 1.5320367 3.0124319 -2.1135259 -0.16189532 -1.7069057 -4.522873 -2.1981108 0.13762707 -0.3710098 0.74597234 -2.4042342 -0.32708922 -1.9278731 1.816958 0.14430524 3.2693505 -2.3566916 2.8145704 1.3826209 1.7063355 -1.0958515 -0.5973858 -0.19745281 -2.1605096 -2.8264449 4.8923097 4.9804277 6.090427 1.0445797 -1.9225022 2.0152905 1.8448901 -1.4945581 -0.6535265 1.4774152 -3.0822861 5.469127 -2.7909489 -1.3182787 -2.8516438 -0.22430763 0.2620779 -0.8241161 1.941273 0.7054559 0.5244581 -3.4251451 -0.14965868 -3.6370535 -3.831233 -4.43024 -1.4502203 4.123938 -0.04631491 0.4722851 -3.3402722 0.3344655 0.108184785 -2.3720925 -2.8772438 -2.7019887 -2.1875305 3.5679626 -0.88483286 1.5453022 -0.62844765 1.1050304 3.1487815 1.4567603 -1.0786223 -3.2127595 -1.0180262 4.7507358 -3.7567463 3.8866856 2.1097248 0.62021047 1.2244018 4.097987 0.8817802 -3.7954726 -0.9618559 4.9227223 2.6267705 -0.44980937 -1.5565282 0.41879737 5.626738 -1.7874612 -0.4587065 -2.6366844 2.1020594 4.7173715 -2.7919827 -2.0177991 -0.4393886 -3.0364227 -0.036336936 5.3188252 -4.1394897 -9.129773 1.6960908 -0.25738955 -1.4833257 2.657681 -0.102399945 -1.3618865 -4.7235312 0.9171554 1.5353727 -3.290474 -1.0938023 3.2109861 -1.5241597 4.9790273 1.6780734 -2.3365545 -2.9065216 -0.56154114 -0.8669672 3.092327 -0.86345583 1.2907 -3.0388758 2.175121 0.5070009 -1.985582 1.7197714 3.8031032 0.22317502 -4.6759624 -2.357334 0.6141733 -0.68865615 -6.0501213 4.619949 -1.2248037 -0.51120716 3.0584035 0.1502872 0.72833496 -1.2934537 -3.846488 -2.5854082 2.6310344 -1.430089 -0.79724634 -0.17127544 -0.031736784 -6.8794184 0.17098539 2.0897522 0.39428428 2.8088958 0.68725395 -3.7717283 4.3107376 0.82131463 0.39360458 6.65789 2.1531873 2.0087545 2.7641795 -0.5137598 -1.3841095 1.864003 -0.6293768 -2.2237825 1.0840895 -5.4701824 -2.2747748 -1.3335099 -4.0060234 -0.85363185 5.4522095 -2.0311935 1.354 -4.387996 1.5439975 5.6932054 3.163513 -3.04877 -0.171149 -0.27119255 -1.3568175 -0.8779155 1.7777244 -2.0784843 -2.2353983 -4.1521473 -4.2483644 0.7441763 -1.3109004 -3.7940433 3.731084 -0.40147024 -3.0453262 -0.35276031 2.2361348 3.378571 1.7351857 -1.414896 -1.2716779 -0.7818587 2.574906 -1.0398134 1.149157 -3.91057 -0.62781185 -2.5485115 -4.58906 2.7673159 -3.5921793 -0.70244986 0.71215665 0.8037231 -0.9774137 2.4555297 1.4279048 -0.36591688 0.10332495 5.765389 4.747812 -2.145484 2.7784677 3.522646 1.2196238 -1.8909907 -5.757086 -4.5803885 -2.4952052 4.890276 3.0171452 -2.2263103 0.68477595 0.796422 3.111148 0.72892344 -0.83403087 2.1690152 4.168246 -1.2301011 0.8529637 -3.0381365 3.1318502 0.19456461 -0.8650106 4.186379	Menadione is a member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone which is substituted at position 2 by a methyl group. It is used as a nutritional supplement and for the treatment of hypoprothrombinemia. It has a role as a nutraceutical.
76543	0.93486565 2.1974802 -2.490387 -2.2077484 0.069992304 -2.2739716 -2.7927837 2.0637002 0.15771149 1.2103202 3.584847 -5.291106 0.9436078 6.144844 2.4255128 -0.9093305 3.2046278 -1.36589 -6.6376762 1.6728811 -0.58897644 -3.0728426 0.034358628 -1.5442495 0.99687314 0.28329295 -0.49374434 3.494164 -1.1769284 -2.9724796 0.47110954 0.27390057 1.8536476 3.4734225 0.39372715 3.1353583 -0.49047577 1.7405914 0.010173008 -1.0839068 -0.23265426 1.6822138 1.133876 -4.0954647 -0.4163208 0.48444262 3.586521 -1.3432759 1.9492031 3.5327938 1.6863023 -1.5350055 0.55527014 1.8749646 -1.0463502 0.32321504 -1.7075691 -3.0506947 -1.3592575 -0.9766989 -1.2362908 -0.36695343 0.37580347 -0.73523235 -2.0028594 -0.44004634 -0.033997655 2.5302386 -1.4205732 1.6558942 2.4155169 0.84091735 -1.8378552 -1.5858206 -1.0994757 -1.344176 -2.7997959 2.8733776 5.1226945 3.6936858 0.95970434 -1.6541743 0.114286005 1.0285605 -0.57843554 -0.26401058 0.41067103 -0.71022063 3.3928266 -2.562314 -1.67522 -1.4726272 -0.3804139 0.07789853 0.40536603 1.7244518 1.025514 1.2809314 -2.473835 0.38750666 -0.72635955 -4.860209 -3.459491 0.15622911 2.1921701 0.0680334 0.33978522 -2.9845428 1.8437784 -0.59533083 -2.733082 -0.3078057 -0.9242116 -1.2629998 4.1465993 -1.7628882 2.495187 -0.30876428 0.3121025 3.1040754 1.9491715 -0.1669351 -2.6354282 -1.8234094 2.8538616 -3.4908133 3.0144312 1.4981114 -1.0286837 1.5823326 2.0355918 0.8758482 -3.9184368 -0.3816098 4.0537853 1.5845323 0.50076723 0.21832293 3.1223843 4.5398173 -1.3487871 -1.5894414 -2.5816033 1.1550028 5.0931573 -3.7959192 -1.2859244 1.8464031 -3.4182398 0.6428289 3.2467937 -1.2142385 -7.488352 0.50469524 -1.5193763 1.045867 2.8460016 1.247906 -0.70710486 -3.964417 -0.3987834 -0.9302442 -2.7945411 -1.5897826 3.1982374 -1.9907784 3.8323455 3.174955 -0.16852635 -1.4304826 -0.6035814 0.1239522 3.9298155 -1.1069654 1.1591095 -1.3341727 2.618088 2.0136385 -0.23232672 0.9928356 2.2368488 -0.23425746 -2.28617 -2.0812404 2.0621262 -0.13743031 -2.8573465 1.1996877 -0.106555626 1.4846724 2.7126276 -0.039997533 -0.42561674 -0.29014313 -3.5432477 -0.80815345 -0.83392906 -2.3682933 -0.46987882 -1.4431055 0.4456364 -3.3631206 1.0815935 0.6724888 -0.7679467 0.110385805 -0.49756947 -2.2297518 3.1136637 1.438584 -1.1576397 4.285951 0.11085363 1.9361854 1.0538778 -0.123339 0.30524284 3.5699873 -0.38215944 -2.1477034 0.41823795 -4.184354 -3.663585 -0.13904032 -3.4919593 -1.1216209 3.2800148 -2.4142733 -0.14921525 -3.3907764 2.3673644 5.851009 0.23413059 -1.4949595 -2.0649865 0.3263922 -0.8013192 0.54378724 1.6101799 -0.9787801 1.1956853 -2.4193773 -1.393077 0.77565676 -0.88081884 -1.7354747 1.2778338 0.4352774 -0.9044697 1.5446236 -0.25399715 3.2569451 1.4566345 0.33764178 -1.0501665 0.27959275 0.6526263 -1.7970185 0.7945484 -3.4498432 0.41276693 -1.0535086 -2.5496235 2.6970377 -3.6907425 0.3869521 0.17685482 0.24538277 -1.4573873 2.6616561 0.89748204 -0.20876831 0.25325346 2.9686036 3.3069646 -3.235004 2.5530057 2.4882915 0.7798201 -0.231078 -2.7106268 -3.1923978 -1.5546458 2.75811 1.9893128 -2.9291887 1.5457625 1.0177531 2.5309663 -0.08348257 0.34765077 -0.1581762 2.9105213 -2.571657 -0.4114223 -3.6667604 0.5049088 0.32131428 -1.3113183 0.48030153	4-hydroxy-2,6-dimethylaniline is a substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a substituted aniline and a member of phenols.
6574	0.047986478 1.6094325 -0.4112168 -0.26837978 -0.4890738 -0.497603 -2.259901 -0.9501668 -1.6616334 -0.90089136 2.6033094 -0.23405695 -0.20224062 -1.3986198 -0.8826129 0.8514035 -0.1766406 0.01490058 -3.20387 1.5920634 -2.8170815 -1.3047285 -0.31104627 -0.6983005 -1.4579393 1.1470754 -1.3102359 1.8052158 1.6999921 -1.0264676 -1.305745 -2.2770014 1.7542449 2.5126946 0.7679038 1.4725103 0.8331141 0.7129451 1.2077931 0.5554441 -1.7245846 -3.1368484 0.4789927 -1.7940829 -0.605662 -0.33337343 0.69870466 -2.460731 -1.2969527 -0.15468995 0.9167594 0.57541466 1.9444652 0.6032016 1.6343948 2.745635 -1.0974373 -0.5675068 -1.6327702 -0.38663474 -0.17011596 -0.22184761 1.9039552 2.4819283 -0.18166263 1.1254708 1.7097524 0.6537273 0.2230151 0.6810104 -0.045983374 3.1255965 0.25759423 -0.8833833 -0.72306997 0.09765526 2.0234833 0.6861044 1.7168794 1.8273187 -0.15830135 0.08454922 0.52367514 0.5904674 0.4356245 -2.6563835 0.8285812 1.764314 3.2343962 0.90025634 0.7836971 -0.6291455 -0.1963825 0.40084627 -2.0097067 2.5545814 -1.7248182 0.6450919 -1.0636663 0.60974747 2.9668174 0.41648534 -1.4622916 -1.4030484 -0.3060786 -0.14010741 -0.106050104 1.3010244 -1.1295438 2.0693789 -0.03632175 -2.5067306 -0.18694462 -0.56703156 -0.82611525 0.38853514 -0.3907976 1.0097538 -0.5984119 -0.3138911 0.22766024 -1.9013075 -1.6670296 -0.36636657 -0.4346626 -1.0383408 1.3578513 1.1850826 0.48545766 0.032159116 1.8658826 -1.9373631 -2.4190543 3.327123 1.5351648 0.8811762 0.8571424 -0.0070062876 1.8151402 -1.9759916 1.2552996 0.4783087 0.53433275 -0.012688071 0.5806172 -3.3529286 -1.0554569 2.5436413 -0.17530015 -0.83600146 -0.53625125 0.017364504 0.3063881 -0.17563573 0.931625 0.5316666 2.5737908 -0.14313295 -2.074774 0.5050361 -0.26110938 -0.34457442 -1.3745742 -0.9484854 -0.7272897 -1.8516381 3.8842041 0.97730744 -2.1411436 0.5238825 -1.709904 0.25539604 1.0321459 -1.2629304 0.9157398 -2.3842485 1.451532 -1.3890346 -1.3985864 -1.8602166 1.1838421 1.2327014 -1.2591152 -0.36490342 1.2477419 1.5998244 -2.1356065 1.4873558 0.64749 0.8563061 2.15732 2.11093 -0.3357251 -0.7701307 -0.53839564 -0.1977424 1.8537002 -1.3908902 -0.27621356 -0.26645377 0.31297076 -0.89763635 1.3310689 0.48184055 0.9629364 -0.48253325 -0.45864722 0.07894856 -0.1845443 -0.22697198 -1.7914093 0.9583881 1.8707968 -1.0301993 1.840088 -0.4945783 -2.0866208 -1.0043715 -0.34664 1.8564966 1.9512368 -1.4539526 -0.2628681 0.2717307 -1.2725911 -0.31117097 -0.4028745 -3.175047 0.42896956 0.5482125 1.808816 1.0055661 0.80008715 0.6624416 1.6947964 0.7100675 1.353365 0.69444484 -1.6490781 2.117514 -0.3062108 -0.7675797 -0.06571678 1.9278108 -1.1728842 -1.4533461 1.1865301 0.64024514 -3.4641476 -1.0991365 0.48167992 0.7129755 1.0912982 0.037782773 -0.8259802 -1.7445337 1.1057684 0.7365278 0.9604757 -0.15946986 0.93907565 1.4498138 1.1946065 0.103015736 0.17526805 -1.6435555 0.42544574 -0.8393781 1.6914396 -0.40554884 -0.26144755 -1.1995727 0.37635058 0.44624382 3.5029902 -1.5201168 -0.13456927 0.7184963 -1.8201879 -0.6081727 -1.6984358 -1.310438 -1.0616711 1.0507597 0.88193583 1.4722117 -0.9282907 0.1295231 -0.73524684 -0.25016624 1.5908719 1.588194 -0.23329526 -3.2227902 2.1301076 0.6725259 0.67400444 2.566033 0.4953341 -0.47129288	1,1,2-trichloroethane is a member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1 and 2.
441711	5.792742 11.611643 -2.2613268 -4.751979 -7.811022 -13.438561 -12.457139 -2.954272 6.651087 8.125473 11.416337 -8.305965 -2.1271038 20.205051 2.7602663 1.2909791 18.796541 0.2664478 -20.006416 13.249354 -5.4022985 -11.800256 -12.091233 -3.441502 -11.301355 -3.11338 -0.51651555 20.621548 -2.9818594 -10.574893 3.4779243 -3.5227978 -1.2400482 11.62288 14.913792 -0.6225422 -1.1009495 11.501458 -6.9892697 -1.9463915 -9.246382 11.108748 11.847416 -7.6221557 -0.051612966 -9.411258 3.9701076 -3.8053675 -2.5788007 5.7546735 14.04913 -10.228839 6.101016 0.8190095 2.1426356 6.7361236 -7.2939973 3.8824408 -9.593587 -0.9064374 7.788667 -6.430038 -7.5410953 22.345358 -4.2579756 -4.377238 3.8036597 7.220863 4.423518 0.1537926 -9.196548 1.7358747 -9.032532 2.9298866 5.417338 -5.2171865 -10.819681 18.562473 9.000918 16.375498 -5.5418344 -5.4364834 0.5923915 13.124314 -1.0939162 -11.158503 6.2591295 -5.031951 23.578348 -10.011737 1.1796237 0.14386256 -1.8350477 4.494276 -7.148273 8.398751 2.6436794 2.2880633 -3.933914 -3.13095 2.0272024 -11.039852 -14.971132 1.0966258 10.268255 6.969875 -0.3797481 -19.09803 -9.774049 15.600125 -6.662709 -0.058608767 0.42351174 -3.1000297 19.051996 -8.001001 1.581326 3.964238 9.744199 7.491074 2.3251626 1.1401966 -10.8270035 -1.5939844 15.401257 -21.790854 19.32794 7.448739 -3.0378985 13.420098 6.8125935 2.4150755 -19.669134 13.839793 21.054626 7.1575 8.3494835 4.3102365 12.168905 16.906452 -5.0453286 -0.20088881 -4.093778 -0.3435603 10.407741 -9.589604 -10.585261 13.138023 -7.4283924 0.38841516 3.3592334 1.4502482 -15.797957 3.352908 1.8792583 2.144137 11.481141 7.058662 12.129511 -8.798263 -16.114365 -0.24577215 -14.774513 -2.7673006 -4.9103465 -7.4384375 27.345459 10.559569 -19.650333 -4.701368 6.5169315 8.553394 9.401088 2.5813334 -3.5541403 -4.714143 6.79447 13.686742 -6.104004 5.2058506 -1.88664 5.0261254 -12.5768795 -2.4685755 5.8351903 -5.6198564 -7.0818443 6.8602295 0.87840927 2.2893243 9.907167 3.0066166 4.290736 -4.398357 4.584122 1.4365523 9.943961 -2.8125017 2.9857671 8.229376 3.8372042 -3.7837489 3.37396 12.599158 9.6435375 7.3551526 8.32418 -0.6878477 7.130537 11.476807 1.2335359 -1.997541 -2.859209 -5.6949825 2.1111085 4.9705343 -0.8294452 -0.7162796 -0.43348393 0.73728377 5.9868197 -13.477932 -6.4959006 1.3954923 -8.401231 -10.032761 -1.3309566 -1.8569905 3.4747112 1.2894644 6.3606634 6.341285 4.844934 -1.90316 -1.520976 5.791161 1.9014912 0.84792906 -6.178358 -7.954069 -5.4764433 -5.399697 -8.550191 3.737836 -4.702411 -6.597451 2.8948252 4.778861 -5.3717866 -8.050806 6.690973 4.469471 0.58249795 -0.6878234 -1.822863 7.45563 2.9258528 -9.549787 2.9861033 0.4217881 -9.30637 -1.5596274 -10.307049 -0.9863022 -6.894018 -7.5235324 -1.8459207 -1.0640426 5.437957 -0.1416187 5.0300937 -8.162639 -1.7131071 12.371466 16.437899 -3.3458755 -0.5888699 -0.13622564 -4.3567986 -4.585633 -16.087854 -9.618698 -9.836065 9.223492 3.2008088 -9.9604645 -5.8136983 -3.1969256 9.896278 2.7814603 3.374894 -4.4881845 25.60813 -2.3239121 -0.7118748 -17.724451 1.7164384 -4.062558 3.092714 14.298407	Barbinine is a diterpene alkaloid that is a phytotoxin produced by several Delphinium species. It has a role as a phytotoxin. It is a pyrrolidinone, a dicarboximide, a diterpene alkaloid, an organic heteropolycyclic compound, an ether, a tertiary alcohol, a tertiary amino compound and a benzoate ester. It derives from a hydride of an aconitane.
70678760	6.9097567 6.345126 -1.3980707 -2.4941375 -4.5604434 -5.058114 -7.1110787 -0.92723894 4.2314806 9.629079 10.062872 -7.7914286 -1.843858 13.607833 2.8724737 -1.0895015 14.632326 -2.650601 -10.91141 5.016891 -3.205923 -12.896184 -11.731568 0.7786806 -10.44293 2.1465318 0.08854034 17.00232 -0.39599815 -8.048963 3.5269597 0.9623114 -2.037743 7.0163093 12.846019 -0.6882041 -0.6120585 5.6017165 -3.8281422 -0.76296407 -6.9417768 5.949233 16.174377 -4.3533893 -2.4993544 -3.953506 1.4278488 -0.9867302 -2.8609436 6.334721 8.492875 -6.57664 6.2820067 1.3062915 3.283332 9.143061 -1.8714925 8.19653 -1.5384393 -0.11244094 8.442791 -8.164217 -4.6188374 15.240887 -5.1602874 -2.1097176 3.591766 4.04113 4.169921 -3.231948 -6.384928 1.0673352 -7.4411 -1.3182778 5.439595 -5.368222 -2.6343598 14.695765 5.327344 6.899471 -4.995561 -2.5062404 -0.288562 9.56132 3.1233916 -6.191466 4.692144 -5.783449 15.462107 -5.1176257 3.9144568 -1.4835203 -5.059199 4.47106 -2.3260076 5.23696 1.5153244 4.169831 -5.1770124 -3.0863807 1.4013995 -12.275802 -9.006279 1.8356929 5.997876 6.864829 -6.7449155 -11.84194 -4.176703 9.399503 -8.664124 5.6362314 2.5400803 -1.3234605 10.041015 -6.732957 0.040391326 -1.7501042 7.166294 10.9856415 3.8478863 4.349287 -4.624882 -4.120332 10.647651 -15.28633 12.45299 3.8986902 -2.6243157 10.147685 2.6124907 2.0757368 -12.116209 5.14967 12.652399 6.1870666 4.27354 3.6265786 12.178441 10.547743 -6.5787244 0.37523872 1.4962342 6.3283286 3.0965924 -9.303686 -8.174904 7.060601 -5.988569 -0.9686496 -4.8942513 -0.7353957 -9.186288 4.261425 6.835461 -2.0716772 7.6825743 5.8285885 10.191135 -6.2624927 -8.185056 3.7436702 -7.414883 -5.624756 -11.530513 0.40928292 13.41102 4.2140403 -9.076038 -4.7076755 2.7685328 7.935335 2.4607484 1.9783235 -4.871919 -3.4362538 -1.4299326 8.815078 -3.2624962 2.4925783 -5.684363 5.533444 -10.361584 -0.81539834 5.4937005 -0.7810872 -5.3922133 1.6883063 1.9612669 1.3459619 8.728915 6.3463917 4.947841 -5.845299 4.714116 0.5620716 8.950929 -1.3477497 2.083266 4.9307694 2.8841846 0.5541634 5.1702 11.659316 4.105485 5.457444 6.0538716 0.16127592 4.1753006 7.425103 0.45278305 -2.1116128 -6.005985 -9.57102 2.563403 3.6161983 0.034352884 -4.5992546 1.8610262 3.1794927 6.6204195 -6.6564116 -6.9139304 0.8186557 -0.10065985 -10.818039 -3.340454 2.294139 2.0544024 8.266547 -1.8718421 0.30007374 6.1860914 -3.8887293 2.0043042 4.309742 5.400942 -0.78457534 -3.767214 -11.749499 -7.180239 -0.40706828 -7.625045 2.0323026 -6.3291173 -2.7115934 0.07459081 7.0070086 -5.6841516 -6.719596 3.1204755 3.1905727 -3.418657 1.2146336 0.59784347 9.794541 5.9494348 -7.317045 2.6134517 -0.49043792 -9.806565 1.1596421 -6.749504 -1.3996226 -6.4348383 -5.0330215 2.5249171 -0.61267924 6.6967287 -1.6947001 0.692513 -3.0352952 -3.2448473 12.698585 9.112218 0.02125533 -2.3526058 0.7193139 -2.0723448 -5.5922256 -14.248875 -4.589116 -0.6873507 2.2496321 1.5332612 -7.544039 -12.915268 -1.0458179 12.883993 5.7661347 6.3516407 -0.78210783 16.318752 4.399207 -3.8104813 -16.285736 2.7758496 -4.79566 1.3177933 9.482933	12-deacetoxy-21-acetoxyscalarin is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus that exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a scalarane sesterterpenoid, an acetate ester, a secondary alcohol, a gamma-lactone and an organic heteropentacyclic compound.
34128	-4.2446404 9.655189 -5.76587 -4.589312 3.835187 -12.949911 -13.018585 5.9817753 -4.5154057 6.175114 10.360715 -11.152678 -0.5284036 14.51774 8.943923 -6.4042516 -0.16719612 1.2735443 -15.612544 7.1268926 -10.913136 -1.3459103 -0.073815234 -8.670165 -0.73426056 -3.3106592 -3.2827554 7.6927586 -7.809181 -5.2703776 -3.5205233 3.136698 3.4023132 8.794267 -0.76797503 8.963933 2.5435436 4.414872 1.0764965 -3.1718218 -1.6867104 3.9068828 4.4167914 -0.13973612 -6.9586577 -3.7278757 15.571754 -7.657278 -3.5474691 7.547064 8.484671 4.044074 7.7761607 6.9523535 -3.7377338 2.9348495 -7.5588727 -4.653908 -8.579028 -1.571518 1.5320296 -1.4127272 -1.6861024 0.13226795 -6.8457584 1.8663685 -1.5014775 1.7155883 -2.8027294 7.617655 2.66617 -0.116669446 -2.643862 0.13575172 -4.469227 -1.255812 -9.438983 12.070548 12.912237 12.553003 6.1790156 -6.536188 4.727349 1.893897 -5.023854 0.25738752 -0.77239335 -0.27160984 10.9203 -5.300404 -4.4836097 -13.952132 -3.1166694 0.48470768 2.1392188 2.2346866 4.8535953 -3.5471318 -8.6582775 4.282815 -9.72297 -5.049086 -10.905669 -2.456788 7.970224 0.45562392 -2.2833307 -4.6680613 2.5741746 3.9155264 -12.793391 -4.0464807 -4.750378 -9.793834 10.412855 -4.927845 7.0657067 4.754872 0.87678146 14.3944435 5.7021475 -2.9249566 -11.876885 -7.101114 15.327162 -5.1147947 12.296809 4.579727 -0.031216964 3.162496 7.9577456 -0.0071250647 -9.529627 3.5555437 10.885797 3.5375314 0.32003888 -10.887129 2.7938952 8.6487 -5.5835 -1.3470662 -1.1139803 5.2900085 16.12381 -6.334585 -7.2300024 4.533707 -10.864782 1.2629932 18.022501 -11.191683 -12.721143 0.2690366 -4.976138 -1.8795099 4.439843 -0.31574214 1.633041 -11.1209955 2.2220254 -1.436045 -11.107817 1.445887 7.836948 -5.70794 15.24667 2.6170833 -2.740075 -5.098213 3.0347953 -5.226253 12.524469 -2.655888 4.626429 -2.620622 8.740389 1.3033223 -5.0186615 2.2152026 8.614251 2.6646085 -5.6308374 -2.319856 6.5755296 2.9602134 -7.8825564 6.570897 -1.8708894 -1.7789786 15.391501 -1.1723325 0.7931141 -2.2902281 -6.462104 -5.91301 4.306467 -0.9862946 -1.7149441 -3.9131799 2.2359247 -19.632942 4.6629515 6.5286207 1.8016576 8.673051 -0.6075714 -2.1332822 14.131314 8.125855 -3.887701 14.634699 5.1789794 10.168513 9.175254 6.6818113 -1.1016508 4.628833 -5.9713306 -5.6853704 -0.2219683 -19.8397 -11.847532 -3.1877103 -9.554219 -2.160791 13.732589 -5.2116847 7.682026 -4.722357 -0.7819296 16.777967 4.727537 -4.453636 -3.323074 2.6891868 -0.69319654 1.4839947 1.6742516 -1.0037191 0.28387922 -10.741178 -8.253497 0.9522827 -3.6244354 -3.3837032 12.66159 -2.366577 -6.6636834 0.7030271 1.5066478 9.092854 9.117976 -1.8245242 -9.32501 0.2941229 6.9170446 -6.746472 0.49308982 -10.927301 -0.5631775 -4.796061 -7.9088216 10.564534 -10.501989 -4.020811 -4.2354608 3.5845878 -0.47596216 10.624167 3.486423 -1.1537573 2.469353 16.001785 20.002672 -7.6804466 6.4973917 3.7586505 3.0296223 -3.0851595 -10.073834 -12.0060835 -3.214227 14.15652 9.423887 -7.6482673 9.907497 -2.7937253 10.026231 -2.0143332 6.4194665 -0.68018603 10.325745 -5.111539 2.1863503 -4.778881 2.4134812 4.5825467 3.0318124 5.0663285	Ferrozine free acid is an arenesulfonic acid that is the 4,4'-disulfo derivative of 5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine. It has a role as an iron chelator. It is an arenesulfonic acid, a member of 1,2,4-triazines and a member of pyridines. It is a conjugate acid of a ferrozine(2-).
6919633	-0.9951231 4.0070133 1.1748846 -2.7806146 -1.5053284 -5.979354 -4.136173 1.0875198 -4.0062675 1.3722956 4.846086 -3.2860334 -0.013219304 0.94360065 0.048539743 -1.3418694 -2.897964 0.5643795 -4.459472 2.1799495 -5.5961924 -2.284694 -1.8181247 -3.7317011 -0.6285874 1.2288772 0.088154376 2.3592033 -0.49303567 -3.5796523 -1.0409724 -4.4745827 0.14993653 1.3346629 0.95270663 2.596632 0.98092735 1.3615867 -0.61073965 3.2215097 -3.5569935 -1.0300595 0.5771202 -0.81466186 -2.2825844 -0.06439395 3.213548 -0.6411799 -2.537275 1.9187919 6.1010036 0.5459679 1.3907615 0.86244386 -0.34545368 -0.8814967 0.9674923 -1.2579122 -3.1298652 0.49908873 -0.26568088 -0.4141801 0.8411054 1.9816364 -0.83101743 1.989346 0.5443921 -0.69430393 -0.28913718 0.3585482 0.007059306 4.2049713 -1.9852746 -0.64018685 -2.4105105 -0.0037248358 -2.3229535 1.8242061 0.5548067 4.923213 0.009526491 -2.9743562 0.8078499 0.67464757 -0.7677123 -3.1539762 2.2546964 0.7538805 2.6758766 2.1621199 -0.68253744 -3.8043618 -1.2245954 1.1449037 -1.548186 2.7979817 -0.79679763 0.20581758 -4.8450723 -0.8272936 0.19870545 -0.8510832 -2.8647869 -3.1715627 1.1241786 -0.995992 -0.48387343 -1.5775896 0.29062715 0.13025728 -0.79400456 -5.1709137 -3.0856004 -0.26440865 4.6061344 -1.6457788 1.716758 0.65486544 1.6063776 1.3790284 1.3487993 -0.826188 -4.233805 -1.0122389 3.379793 -3.5843031 2.895934 5.34096 0.39716184 -1.482638 3.662028 0.6571302 -4.213235 0.75797725 2.4832194 0.8189044 -1.4764675 -3.8271313 2.2050884 -0.5686402 -1.2751966 -0.2523175 1.437028 3.943472 6.9200206 -3.7004206 1.1788507 1.0967032 -1.4329377 1.1163043 3.6221712 -1.5726054 -7.5588107 -0.09473045 1.1629406 0.43077523 3.0678167 0.103925884 0.7252741 -3.2163873 -1.469677 0.6099726 -1.1400063 -3.0552008 2.0870037 -2.9154272 5.807525 1.3078442 -2.0417347 -0.062874004 -1.2333978 0.6834195 2.362696 -1.0935636 1.6603549 -2.0760632 4.547121 1.0633438 -3.3334005 -4.2940354 4.6508565 0.36252314 -3.7985828 0.3012653 1.8500913 -0.03696035 -4.039958 1.7719327 0.8820453 1.4776508 4.4031906 2.3961937 -0.36725456 -2.4365964 -4.2915974 0.062351465 2.2786756 1.2210068 -0.09758096 -0.63094515 -1.0891285 -2.5400643 1.9977384 2.199642 1.610394 -0.10250203 1.5305467 -0.76821035 3.6138194 2.0988011 0.826073 1.699308 -0.16718517 1.760286 2.1721776 1.0148177 -3.2849145 1.2198659 0.6180736 -1.2997723 1.9588865 -2.5751896 -2.0341196 -1.0697448 -6.245518 -0.41097605 2.0624301 -0.76141423 -2.2776356 1.304178 0.5654025 5.7078834 -0.08283376 -0.62007254 1.7408452 -2.0160239 -0.46288443 -0.33494255 0.32502496 0.0469691 1.2985673 -1.7873114 -1.672081 -0.8319073 1.3005322 -2.2921493 -1.088726 1.0146135 -4.275204 2.4200149 2.6457927 4.318195 1.4931247 1.5231328 -2.166 0.19596657 2.8886237 -3.5917206 1.5702718 -1.4177448 0.045205846 -1.4299959 -1.183777 0.7624997 -2.0685322 0.29944998 0.1138016 0.6234931 3.762442 0.9363341 0.7243658 -0.69807196 0.40045226 4.106092 7.067466 -1.59205 2.7206352 1.5566106 -2.0286508 -1.308981 -3.1873477 -3.5483 -4.154835 3.231693 4.5276628 -0.70516634 1.1432991 0.7238344 2.966793 -0.6012714 4.2859635 1.0872562 3.8188484 -4.4042444 -0.15536278 -3.7251992 -1.5843316 0.25945634 2.538947 1.8473294	L-threo-3-phenylserine zwitterion is zwitterionic form of L-threo-3-phenylserine arising from transfer of a proton from the carboxy to the alpha-amino group; major species at pH 7.3. It is a tautomer of a L-threo-3-phenylserine.
442461	2.2440965 1.2791244 -1.7699432 -0.851068 -1.7847733 -1.0319506 -3.017005 0.28242168 1.7425841 3.8339963 1.8731889 -2.022726 -0.049823254 6.5710435 2.0635333 -0.16241288 5.3033757 -1.4631997 -3.6939023 2.3788009 -2.0418172 -5.08597 -3.621615 -0.03194815 -3.081859 1.2351471 0.3756457 6.280987 -0.30825883 -3.2784116 0.91548455 0.7166583 -0.59096026 2.8063903 3.8497741 0.12664074 0.21810412 1.7211732 -4.0812826 -0.85875034 -1.7365792 1.9114083 6.4169908 -1.3608356 -0.14127709 -1.9299527 1.7147169 -1.7363888 0.60652953 2.4585223 2.6548285 -3.2452037 3.3511837 -1.0631083 1.0932138 3.3356674 0.18768758 1.8580819 -0.5668414 0.25530177 2.8844643 -2.3278322 -2.0125353 3.9618163 -1.9101269 -1.8337786 0.7429079 2.8632188 0.09031646 -1.3131974 -1.350256 1.491814 -3.0881653 -1.3697641 1.7676567 -2.1287246 -0.8164442 2.2132552 2.3755322 2.306008 -1.0210543 -0.108351715 0.41144 3.0868955 0.596141 -2.387709 1.2148421 -2.3168757 4.0526633 -2.3274357 0.6765753 -0.14263073 -0.31641525 0.6598676 -0.5530024 2.1126795 0.14035343 1.5055423 -2.2202697 -1.1792067 0.34055388 -5.5848002 -2.6994586 0.7700599 2.477895 2.0485888 -2.5085814 -3.6489134 -1.4677432 2.084109 -3.7817912 1.6307163 1.2806488 -0.4805398 2.360733 -2.443629 0.8876233 -0.65527993 2.1485937 3.129583 2.0853262 1.1025426 -0.024250401 -1.1018984 3.456738 -5.447994 3.792024 0.5337402 -1.9861062 4.064869 2.0138257 0.8159448 -3.4557884 0.43973243 3.7918143 1.8057201 1.4415644 1.8906094 3.006252 4.453336 -2.5702648 0.24368651 -0.5621132 1.3457844 0.93287593 -3.453442 -2.1157055 1.3640875 -3.3010828 0.1643554 -1.5486898 -2.5002103 -3.0442743 0.8166453 1.6243408 -1.4723296 2.0886488 1.8350251 1.6756881 -2.309165 -2.1513093 1.1438001 -2.4386594 -1.85202 -4.4837494 -0.016232021 2.1880965 1.468569 -2.7701688 -1.5589216 0.72818416 2.5092304 0.41297585 1.3624295 -0.74463046 -1.6521933 -0.81046623 3.5472813 -0.092139736 1.2035178 -0.3479701 2.7658455 -2.4636416 -1.1244044 1.6808535 -0.4423448 -2.9652538 0.9803108 1.2582468 1.3262688 2.247018 2.3256822 1.1198385 -1.7576356 1.4119611 -0.39953902 1.5668088 -0.8003576 1.2591072 1.7399291 1.8537972 -1.1628627 2.6999056 3.3847983 0.5965899 1.8468823 1.4146094 -0.81700456 1.4133863 2.2258158 -0.030259173 0.56380165 -2.522225 -2.72887 -0.05133493 1.2802973 0.9115778 -0.027960181 -0.722327 -0.69533634 2.0163112 -2.5071228 -2.076295 -0.008906536 0.2710549 -3.280859 -0.8652094 0.3052245 0.47262847 1.900291 0.5968522 1.2792182 2.233659 -2.263703 0.89310634 1.3263792 1.5669851 0.15776424 -0.3055841 -3.787436 -1.6751772 0.010761753 -1.6122016 0.62776583 -2.0339034 -0.47016698 -0.16440555 2.6144488 -0.43876976 -2.9315832 -0.34468624 1.9032235 -0.9724227 0.5690911 0.23448388 2.5598886 3.1679661 -1.5351183 1.1645715 0.48236966 -2.7584255 1.4505134 -2.7806983 -0.5535823 -2.966434 -1.9812537 0.7749394 -0.7146091 0.8280519 -0.66988695 0.1867421 -0.6234329 -1.8515897 3.4789941 1.5321786 -3.1594617 -0.04738179 1.5698497 -0.12869984 -2.1903043 -4.766626 -0.49771997 0.32759303 1.0451472 0.17130724 -2.7448726 -4.293327 0.4649074 3.595053 2.2428148 0.82031703 -0.117522374 5.00971 0.4885242 -2.4682462 -4.360369 1.3367138 -0.86523354 -0.10720785 1.557668	(-)-car-3-ene is a car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has R configuration at position 1 and S configuration at position 6. It is an enantiomer of a (+)-car-3-ene.
70788964	2.4471898 18.072996 0.013186976 -11.922979 3.9904 -20.960762 -13.456909 11.435936 -3.2533038 5.956412 18.36125 -17.456055 1.6245712 4.5538096 2.0925913 -6.1037426 -3.651223 -0.47167307 -15.840249 10.082283 -16.624094 -12.572842 -6.3904953 -12.972293 -8.543458 1.7773741 1.7841507 9.513144 -6.641545 -12.738534 -5.1122503 -7.0090404 4.757554 6.5583067 1.6218505 11.293615 -0.059214365 12.734106 2.774636 10.775578 -7.94933 -4.696244 -1.0370448 -1.2623967 -7.761337 2.976678 11.838135 -4.0992737 -8.298357 2.9533925 15.966687 -0.97595936 5.6195474 11.527401 5.7684803 -5.071467 3.644678 -3.5107007 -11.986541 -0.7247417 3.3366773 -1.6666651 4.7277627 -1.7799804 -2.8363233 8.741411 9.243213 6.5622535 0.024475649 3.3269904 3.398316 -3.1694453 -2.8040173 3.4982684 -7.8545523 -7.200983 -5.6444645 5.1047077 18.343765 6.4779115 -4.3880515 -15.780648 -4.75369 4.7410884 6.168386 -9.267103 -0.7546646 6.7709084 9.068834 2.9434876 -3.0925515 -3.2254734 -1.1034898 4.756721 -4.239143 4.149571 7.42183 -7.9166255 -10.231778 3.2951355 -2.6323712 2.627068 -8.951668 -5.18034 -4.198221 -4.5856495 0.8118036 -9.640695 7.758069 6.6355243 -16.543308 -6.0148277 -5.7573986 1.9283898 5.0590544 -5.636492 -4.294112 2.537289 4.583503 12.659698 11.377241 -3.4057605 -13.294228 -13.113534 15.423882 -9.433466 16.594687 15.698737 -2.2956662 3.584294 4.8836017 -8.1495285 -13.917232 10.836437 6.8298573 5.4152236 0.6282452 -16.308468 17.896854 4.5767875 5.691908 -4.174982 0.7410994 11.764146 21.451082 -11.905555 -1.4104161 17.904125 -9.384256 -0.23052755 12.0099325 -5.646036 -13.905738 -4.4822025 1.1128701 1.1586896 12.227893 4.9447107 4.139435 -2.7602677 -12.294019 0.05311759 -14.086295 -4.7709084 7.1362543 -11.586735 19.822004 10.604431 -14.377096 -9.843749 3.1565506 3.6218495 12.762129 -9.071547 10.826361 -6.5226803 23.41863 10.684254 -12.353133 -3.3527308 10.37784 -2.1295924 -11.1882925 -2.4022846 5.601789 5.5734177 -13.118571 8.439082 2.3050163 2.3594577 17.020485 8.329618 -2.4844127 -8.183423 -19.25584 -1.216085 4.3538256 -0.51551896 -1.7670892 -3.4361408 -9.836418 -14.797424 6.8778625 8.369983 -0.4495564 -1.6685951 7.584586 -2.464981 12.02588 12.792686 -4.3100495 11.693 0.39104998 8.512331 6.2516055 -1.2641207 -6.6547675 1.1074958 -0.8298214 -3.076056 4.092326 -8.314655 -13.802934 -4.439052 -10.966112 -1.8847666 19.76542 -10.980599 0.65037805 -7.7380786 -0.27131513 16.363136 -1.4157732 -2.6673117 3.2273178 3.9803617 -3.8184 4.4338474 5.2992916 3.826658 8.390208 -9.704582 -9.868158 1.154797 4.7372675 -6.5380197 11.814822 1.2338529 -12.614078 7.896189 5.7135105 16.35684 13.140991 -3.0021129 -15.4876795 -5.0817947 13.360266 -12.717139 3.083462 -16.304512 6.480517 -9.980258 -0.82984513 6.711185 -7.1012077 -1.8652669 0.28188044 7.7699738 9.070415 4.489761 2.9512548 3.6897027 12.638712 17.322643 24.702934 -8.968875 11.973427 2.1863115 1.8945814 -2.2026556 -15.137138 -8.566848 -7.718196 7.6655393 13.203518 -5.247149 3.9416249 -1.8047897 4.451953 -3.8736527 18.539942 4.005248 9.500412 -11.727988 9.982141 -4.6577272 1.1608638 0.4067766 7.1146636 5.678402	N(alpha),N(tele)-(Dnp)2-His-Gln is a dipeptide consisting of L-histidine substituted on the alpha and tele (tele) nitrogens by 2,4-dinitrophenyl groups and connected to L-glutamine via a peptide bond. It contains a 2,4-dinitrophenyl group.
137553774	-2.38773 5.1210694 -1.0754852 -4.7492805 1.5290147 -8.366118 -3.9444075 5.033649 -4.15837 1.9268004 2.327326 -6.294771 1.8373955 0.8330064 1.0274739 -4.7672405 2.2661855 1.6490973 -8.686647 4.2475653 -5.654096 -4.5457654 -1.6755815 -7.775835 -1.0342394 1.9257612 2.1261275 5.719274 -4.5700192 -6.4397244 -2.9535034 -3.6656895 2.7742648 5.0430884 2.0823414 4.3977203 -0.37857625 5.93483 -0.038416117 6.5535254 -2.6578398 -0.28178528 0.87238204 -2.7808876 -8.200558 -1.1696553 2.305678 1.8476926 -2.6190202 5.156196 4.975398 2.1578126 3.1759953 4.5163794 1.3269297 -2.5949068 -0.0980954 -3.667381 -2.8644316 -2.0999558 -1.3367637 -2.0282085 2.7782848 3.0435333 -3.5336497 4.2497964 0.23739375 1.4841733 0.90626067 1.247557 1.0168445 5.361552 -5.209322 0.18720067 -3.0478501 -1.5399358 -4.3912153 2.2563093 2.9328277 8.415898 -2.3768506 -3.9484131 -1.5694389 4.0440917 0.74393153 -1.3670324 1.941631 1.5344026 5.2777066 -0.42852753 -1.1010742 0.80314136 -0.3414048 3.4352803 -0.29438207 0.686076 -0.13252252 -1.1433417 -6.506403 0.5471113 -0.48688877 0.3552723 -6.167452 -4.3599625 1.200112 -0.88098675 1.2088395 -3.8462975 0.5034284 4.423684 -2.3850179 -4.2623835 -6.3749943 0.09404224 4.2209754 -4.290391 5.6649714 3.157449 1.8297906 8.104953 3.4467325 -0.5353422 -6.164072 -0.69367933 5.8042827 -7.5050573 7.1263113 8.116555 1.2143584 3.5979831 10.502961 -0.9181436 -7.022495 4.9236135 7.630436 0.49384987 -2.651436 -3.881349 9.473797 4.5565696 -3.462967 -1.0073321 1.4401835 6.849012 10.873083 -9.396279 -2.1646564 3.784615 -8.340617 3.0210707 6.073925 -1.8145673 -10.691509 1.2853796 -1.7363813 -0.19176641 7.633899 2.6722126 7.0939574 -6.514437 -7.357138 1.4392505 -3.2312012 -7.053487 4.474557 -6.1131883 9.108448 4.855168 -4.585557 -0.37715465 -2.544204 2.4086874 4.2672443 -0.06712848 2.0436473 -4.4491444 8.12912 4.823096 -8.091157 -8.399855 9.563449 -2.4869075 -5.451786 1.334423 7.3232865 1.5904266 -6.3598266 2.9036207 1.1180971 3.7730584 10.652557 4.5938 0.088419706 -3.6513479 -6.0064764 0.7340204 4.458674 3.0394263 0.5180655 -2.1394413 -3.7992043 -8.0256 3.1864624 3.6361582 -1.7677128 -1.8308305 3.3914278 1.6696366 5.9570723 4.867649 -0.71871024 5.7120433 1.7791994 -2.8268046 6.5093265 0.8323145 -7.2453814 0.1369563 2.815044 -2.0839555 0.8347457 -0.7988267 -6.765611 0.6551002 -11.732052 1.6707873 0.5153678 -0.29310614 -2.8533108 0.82025266 0.1286434 3.8804238 -4.0191665 -3.3250754 -0.208568 1.9950703 4.632527 -0.3618632 0.27922374 0.4648626 2.8005464 -2.432466 -3.0998452 -1.1998305 0.9252401 -4.7246165 2.1827009 0.13278425 -3.7245417 4.480326 6.434261 3.625174 -0.695321 1.6503049 -4.387802 0.7402637 7.380122 -6.6411457 0.7249402 -5.7809844 0.58603525 -6.123687 -3.9773111 1.3059313 -1.9034567 0.038488097 1.4135035 1.6356091 4.3674803 -1.5053309 -1.7420943 0.19568065 3.6804035 8.291539 8.041907 -0.60675293 0.9183206 1.526886 -1.3652508 -3.059538 -5.9191794 -4.1914005 -2.8891768 2.3302562 5.473483 -3.0291083 3.1300335 -0.07812865 5.7098627 -2.080639 8.010801 -0.010920405 6.118002 -2.5290246 0.7594677 -4.6184845 2.9834933 0.28569576 4.4679894 5.0925713	N(2)-[4-(indol-3-yl)butanoyl]-L-glutamine is an N(2)-acyl-L-glutamine that has 4-(1H-indol-3-yl)butanoyl as the acyl group. It is a member of indoles, a N(2)-acyl-L-glutamine, a primary carboxamide and a secondary carboxamide. It derives from an indole-3-butyric acid. It is a conjugate acid of a N(2)-[4-(indol-3-yl)butanoyl]-L-glutaminate.
122391276	7.070662 11.4670725 2.6133437 -6.866003 -4.7511277 -11.4465275 -6.999941 1.3453612 -11.947854 10.455975 16.922195 -7.7080574 6.5567036 7.4849606 4.770129 -5.8627443 7.3480163 6.447956 -16.93733 7.346826 -4.731486 -4.691964 -2.7800324 -10.00498 -8.958684 7.4874763 7.3124347 18.269753 -6.868025 -7.719208 -3.7664826 -6.903663 -5.83081 6.052661 17.53584 9.244019 0.912544 6.7646103 0.41009343 6.534617 2.332957 -8.3755455 -0.6074712 -0.17142838 -8.770404 3.9302998 -0.41693464 0.3005872 -4.4483857 1.262388 9.47602 6.8330493 6.5758915 6.2484937 2.12249 -4.082833 -3.8083718 2.3500574 1.7258983 -6.3529353 1.5238922 -8.877792 -3.4092722 10.44257 2.529769 -1.651174 4.337027 1.4415413 7.8019114 -14.613319 9.280256 0.20456867 -7.8703876 0.7985371 -1.6172143 3.3036788 -9.610454 10.173659 3.1643474 5.667914 -3.9722018 -0.27574122 2.0763586 12.680076 2.6056657 -2.0138502 -5.291551 -1.0915928 10.195916 -6.719966 4.3436155 2.6905532 9.090977 -2.8193576 -4.1927705 2.108592 -1.3949738 0.8086688 -0.95956933 1.8954263 5.5056763 -0.74919534 -7.3581395 -3.359169 -6.8906755 7.0232687 -3.9612086 0.19154668 5.9444275 8.7264595 -8.362813 -2.2730868 -14.823174 -6.7232013 -1.3544362 3.6303146 -10.186821 7.134885 6.68506 10.919101 16.879765 -1.6043255 5.5710707 2.702916 11.582168 -23.243519 11.828429 14.832598 -7.6126647 10.9436655 10.47314 -7.3136578 -4.9655356 1.9077547 9.139817 -7.9300666 2.269491 0.6582471 13.841332 5.1368594 -3.0697079 0.5815827 6.7081537 7.484495 10.594412 -16.052488 -4.0754814 8.668157 -6.641277 -3.066737 -2.632523 -2.550233 -12.064152 2.523902 0.6005219 0.48716182 -2.9000745 11.059992 15.881256 -2.3869262 -12.822475 10.469628 1.5076337 -6.5178037 9.668033 0.21014035 2.9622107 11.883158 -3.4942632 5.495483 -1.8973161 11.803757 -2.879405 4.7502756 -2.6344714 4.4479823 16.217228 4.5283375 -4.9327164 -4.7521005 3.8866105 3.5050857 -10.0521965 -2.268285 6.7595344 3.5063236 -8.417305 -2.6716871 4.891995 7.7464385 5.4365964 13.847371 4.0840235 -5.5110216 4.216602 10.047848 10.863728 2.8319178 8.069342 1.6432978 2.381586 3.310591 3.0073607 -1.3666053 6.9884925 -4.370575 1.1826972 -8.976621 6.23165 -4.9400544 -2.1179178 3.7169445 7.477445 -10.221144 5.400146 -4.6187115 2.2302911 -9.151543 6.4399114 -3.7265432 -2.232617 10.45604 -4.70166 4.800806 -16.181341 4.119287 -10.183472 0.40301532 -4.560511 7.0802126 8.013251 3.1199737 1.8365071 -6.3247538 5.8593764 -3.4103706 9.157223 -7.4029765 -10.325375 -12.859172 -3.568139 -1.8530064 0.87050825 -6.716461 -0.25646168 7.573655 -5.4643054 -0.53584445 -4.724608 11.262477 10.631732 4.8753147 -0.88220096 2.7507355 4.739265 -6.4593787 12.145084 0.667292 -11.049555 -5.3543963 7.2970657 -7.654198 -3.783758 -4.2789426 2.6680415 4.867732 13.086548 -1.9932008 10.021584 -3.9326823 -7.165413 -1.3173167 1.1782322 3.4728568 -0.15264168 14.354238 1.7001679 4.787453 6.830563 -6.56171 -9.491359 9.648506 -6.4998884 3.4014654 9.74879 8.362274 0.15044883 -3.6864684 10.238817 7.4430766 6.5260525 3.3535485 5.1045747 -2.5454066 1.8178989 0.73244613 -0.60068256 4.0721235 4.8409095 1.3743336	(4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate acid of a (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid.
25200352	8.891158 7.310929 0.28117245 -3.0970998 -5.0296354 -2.5599036 -4.1710467 -1.1237941 0.2316767 7.8709993 8.530786 -5.450272 -1.9180217 9.924795 0.42603403 0.31887865 14.095988 -2.2516673 -6.580189 5.403239 -3.6820316 -8.761297 -8.77386 0.6974157 -7.799595 1.6928952 0.6878191 11.825017 0.29820004 -3.4992893 1.6744012 1.0377742 -1.5725442 6.08253 10.169592 -2.965776 -0.7951283 4.961231 -3.0225449 0.2990491 -7.4149585 2.4451246 13.044532 -1.9294437 -2.0926933 -1.3540657 1.2725235 -1.8450245 -4.640636 2.2494 7.591327 -4.448193 3.134513 1.9387118 2.4625955 9.878957 -0.5405681 8.075677 -1.9657166 -0.10287817 7.9427657 -5.8093977 -3.9793966 12.435512 -3.212241 -2.4100893 2.5211408 3.2594333 3.1543941 -4.561264 -3.8716767 1.737154 -6.7731423 -2.7389102 3.8564742 -3.5329497 -0.5306445 9.264538 3.8795955 4.393418 -4.9770184 -3.1125429 -1.8156713 7.7425923 3.166053 -5.8509564 2.5922403 -4.3518467 9.43622 -2.855416 4.025907 0.13869995 -6.2102594 3.6135516 -4.243676 4.740595 0.14191471 1.6295329 -6.0071836 -2.2446694 4.1691923 -9.077334 -7.3234406 0.75088274 5.1514287 5.367071 -6.6361036 -8.1779785 -3.633445 8.405029 -6.2629333 4.238388 5.9265428 1.0833954 8.025392 -5.9645967 -0.31368917 -3.7312047 7.4640064 5.867763 1.4321867 2.7593637 -4.832353 -3.0813122 8.179844 -8.742477 7.071833 2.0721326 -2.0255299 6.26848 -0.45990264 1.4580424 -11.136122 2.3647404 9.252155 3.3970673 4.585928 2.1624653 8.831571 6.479984 -3.8004518 -1.1424018 2.207056 5.116814 1.4771864 -4.0043707 -6.579315 6.6228685 -3.570772 0.26761672 -5.568554 1.3451757 -5.591211 1.9411108 5.6234493 -1.4137764 4.820105 4.5385547 5.0670056 -3.364269 -5.347477 1.196725 -5.3951683 -2.6378918 -10.738539 -1.8847011 9.371442 1.9252801 -4.6255107 -4.432769 -2.0819924 3.6091654 1.4819074 -1.2663414 -1.9724178 -2.7084079 -1.1662583 5.7644725 -0.19875768 3.3859017 -2.5052204 3.8555362 -5.266459 1.9651347 5.086454 -1.3037752 -5.011159 -0.371932 2.954969 1.9501051 8.707666 5.0827384 4.124103 -6.174769 0.19504386 2.5879207 6.820583 -1.310621 2.4245267 3.418987 2.7563224 2.2563183 4.6109276 7.973278 3.6557872 2.036382 5.2966056 -0.19542578 3.2809794 7.2191978 1.6652093 -0.7175069 -6.052491 -6.0970526 4.4571652 1.356427 -0.75116354 -5.8669577 1.4130999 3.5124032 5.467302 -4.049288 -3.95774 -0.42317387 -1.352692 -8.323284 -3.6692162 0.4765399 -0.546322 6.0783405 -1.8130705 -0.62090874 3.6253798 -2.2608817 1.9980026 4.6422043 3.7247667 -0.2959472 -1.7604862 -9.185665 -2.9596713 -1.5215174 -5.94026 1.0410628 -5.699311 -3.4523222 -0.76670444 5.688495 -3.266956 -4.6362247 2.9880857 2.2372792 -2.7446938 2.462522 1.4533246 9.357222 5.8285875 -5.914542 1.8901137 -1.3002362 -8.075674 1.0372467 -4.7336793 -1.3405328 -5.9312873 -4.8167067 2.304827 -1.3477728 6.221766 -2.2188432 -1.4212073 0.82865626 -2.206019 8.845915 5.913413 -1.6779902 -1.3462136 1.1218345 -3.6523454 -5.5173426 -10.23952 -4.971629 -2.1778815 -0.33989686 -1.32127 -7.1434655 -10.262152 -1.9278752 7.556308 2.1617267 4.731054 -3.5831282 12.83211 4.984523 -3.7269158 -11.749557 1.5921482 -4.7450085 2.0775774 7.391493	Ent-7alpha-hydroxykaur-16-en-19-oate is a monocarboxylic acid anion that is the conjugate base of ent-7alpha-hydroxykaur-16-en-19-oic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an ent-7alpha-hydroxykaur-16-en-19-oic acid.
128869	-1.509546 6.154122 0.9788879 -3.1458402 -3.5321236 -7.759377 -2.6849122 1.3698694 -1.1719517 0.5434333 3.7621877 -5.918371 -2.158306 2.057186 -0.36878753 0.64126325 -0.8564898 -1.4792185 -9.435017 3.8548071 -5.3484993 -5.4289317 -1.5021638 -4.511149 -2.5380893 2.3989422 1.7260907 2.630378 -1.6189795 -5.586888 0.9957075 -3.5804515 -1.059412 3.8746605 4.035447 4.1322384 -1.8505427 3.7098672 -2.542488 3.353371 -3.7288105 -0.27956295 -1.6199288 -1.5741082 -2.872849 1.5641048 -0.05433117 3.2087748 -2.2662728 5.296071 3.9210203 1.6306815 1.2115988 1.6652526 3.277484 0.8142439 2.0889964 3.5068974 -1.0335091 -2.0336401 -0.12469159 -5.1130505 4.310087 4.6746764 -1.971872 0.18412097 3.7759492 0.6348819 -2.1428697 0.882519 1.7444549 4.644876 -2.9017076 0.38077894 -3.1340666 -0.81926614 -3.2210891 1.3392977 0.7653451 3.0302005 -3.3847704 -3.3799853 0.23283425 2.1226668 2.25211 -4.663148 2.35037 3.4671507 5.6697574 0.6368016 -0.50611264 -3.7179742 -0.42403477 1.8034083 1.9503633 4.104096 0.120585665 1.0815977 -3.1239898 0.5085867 3.5510437 0.08540704 -3.828948 -4.2752285 0.92146766 -3.2665064 -4.2393847 5.30516 -0.5310916 0.018122483 -1.316982 -3.8989654 -2.7125833 -1.0020914 2.4861765 -1.9201429 -2.6460176 3.0004709 2.369724 3.3156078 1.4243894 2.6279273 -5.478348 -0.4357654 0.9175477 -1.7152785 4.047689 6.662818 -3.1694436 0.5970745 2.5051644 3.2030778 -4.1771626 2.2959948 5.8101883 -1.4390328 -1.6420467 -0.78845316 8.423934 -0.20263 -2.9974766 -0.5536887 0.18450558 3.4785273 6.787882 -6.6460285 -1.2261478 2.5301936 -0.93079925 1.0979128 0.9496949 -0.22317825 -6.622213 1.8067764 2.1021886 1.8519067 4.7841315 3.590162 4.677011 -1.4993522 -3.8586166 0.13703904 -1.0626209 -2.82991 1.2818323 -0.042271316 7.655491 -0.5960968 -0.9202809 2.4792116 -0.23686786 4.8086457 2.3432555 -1.9841315 -2.9901853 1.2448597 7.8757334 6.6162333 -3.3595629 -5.965687 -1.5741911 -2.0341334 -6.0185776 2.4094465 2.264713 0.25172046 0.0089863315 -0.43375468 3.5952468 2.3814225 3.0057025 4.1930127 1.5416209 -1.5938684 1.2517164 2.1684985 2.3267717 1.6111364 -0.33091816 -1.8726178 -0.6804302 2.317068 2.43744 1.7883904 3.0771542 -0.71273077 -0.89702106 0.008841202 2.6031358 0.7967165 4.637029 -0.88256264 -0.55295455 1.7030742 -0.17092451 2.4922895 -3.0856874 0.3506095 4.3309126 -2.2939813 -1.4717784 1.0406654 0.078646034 3.5221925 -5.059122 -0.6968249 -2.6592166 3.2861996 -3.4240842 3.7296605 0.87696576 2.580449 -1.6503532 0.5031417 2.618344 -3.7309504 1.3159919 0.29475248 -4.0527186 -2.6467564 -0.7040604 -0.43837345 1.2512273 -0.92940116 5.718914 0.43497822 -2.638371 -1.3517848 -1.7309954 1.8692372 4.2799244 2.2963498 -0.67393047 4.2080927 0.088676035 -1.6013948 2.0961018 -2.108343 -0.8998137 2.856977 1.6330879 -3.0987484 -0.16535096 -0.9281144 -0.19480616 1.2468126 3.2764037 -0.048944376 4.145572 -3.984467 2.1590316 -0.75971115 -3.607094 0.38709256 6.3566546 5.5164013 -1.4899508 -3.411694 0.18871212 0.34836537 -1.159934 0.73508215 1.3087533 1.6848967 6.935704 -1.2816114 -2.0533226 1.1765896 4.5861096 2.2840047 3.3033087 -1.8536892 6.0956535 -6.418742 -1.7035449 -5.77369 -2.961163 0.26512462 3.9703226 2.3588781	D-galactonic acid is a galactonic acid compound having D-configuration. It is a conjugate acid of a D-galactonate. It is an enantiomer of a L-galactonic acid.
24779308	4.627823 7.1486216 3.1721625 -7.9189615 6.7978263 -6.762109 -2.6606846 6.6224155 -5.7724814 4.3378825 11.11684 -10.140181 1.5020667 1.1905887 -1.1359494 -6.31411 -3.1940534 6.0248203 -15.755873 1.3814778 -7.669763 -7.3745785 -1.094969 -13.314912 -7.106183 9.020639 -1.5232582 13.40773 -7.614894 -9.719201 0.46717447 -6.6282907 -3.6608436 7.1975427 10.587037 8.4933605 -5.1730866 20.947388 -2.3213246 6.805829 -5.8304877 -8.8626995 -3.566571 -5.828871 -14.249422 1.1920655 1.5020527 0.97297835 -0.049902186 5.3744226 12.26356 1.5814466 8.629384 3.5376468 9.117521 -10.230665 1.9762621 -2.6190457 -3.275341 -6.7002606 -0.93799514 -13.711007 4.3911285 15.81246 6.253384 2.725637 1.1167927 -4.2506413 6.8460383 -3.103562 -1.3594211 0.32801756 -7.5819716 8.693614 -1.4248301 3.3189518 -6.6363387 8.0017395 2.11266 4.838488 -7.562576 -1.9248419 -0.7954409 6.527547 1.427661 -0.8984729 7.8245616 6.1319885 17.971165 -5.7257524 -0.17157386 6.826333 8.035802 -2.6998863 -3.0267391 1.5185062 6.9119616 -1.3083619 9.2162485 9.100344 8.382161 6.318116 -4.5809174 -1.1729945 -14.408442 4.102907 3.173367 -3.8541284 5.092621 16.26093 -9.512602 3.4651852 -13.569127 -1.4310918 6.6784997 5.2024107 -2.996591 3.8535118 7.0558662 10.027436 16.5534 2.4239275 -12.021822 -0.06837793 5.7755003 -25.810366 15.319419 17.482697 2.7058444 11.887966 14.708699 -9.243912 -7.998589 8.4236965 10.032439 0.8214769 6.8705244 3.967398 19.247698 1.8989593 -8.982296 2.14701 -0.8082199 4.688474 17.488482 -19.153008 -3.0967042 17.603518 -11.480073 2.149362 6.1567087 1.7897317 -12.201587 2.022436 -7.2162366 6.9730077 7.128124 15.7825 20.776691 -2.1930678 -11.783203 4.5709896 -10.668955 -9.952174 11.658625 -1.3312668 8.764465 12.775304 -8.4829445 10.689475 11.038536 15.117121 0.12886429 1.6020029 -3.2684746 -2.1232815 22.794949 6.8308163 -12.489474 -16.481361 1.4129778 3.3875172 -7.2905955 -3.2442553 8.731361 5.5223713 -4.6842732 3.311803 4.9359765 8.88128 6.3922496 18.775408 -2.2440207 -1.910457 -0.66675127 -0.3953458 1.1915888 8.3929825 3.6360855 2.6292138 -11.5809 -2.4794738 4.0683737 5.0311685 5.849035 -4.9354525 0.886076 -0.2901731 1.394725 4.497847 -7.31087 -3.7063615 3.7043817 -10.000091 -3.363715 1.8462496 -7.097988 1.9870555 14.064585 -3.0601616 -4.3052454 7.1932025 -7.2952256 4.5025086 -21.902 -1.0472623 -7.3841677 -0.051431186 -4.8273907 6.852071 4.1815286 6.1260924 -6.886723 -8.423773 3.7096763 1.2332925 15.959026 -0.731782 -8.0002 0.55009174 0.75377166 -0.92305416 5.4282475 -5.4977617 6.5328474 2.5774553 2.6820211 -1.8625562 -3.0463693 8.172896 4.840095 2.3159127 1.8884025 0.011308223 1.525285 -1.8956136 5.6130743 -10.381462 -6.988483 -5.8039737 4.492404 -6.5001464 0.0018052459 -7.9990025 13.245217 -0.9318923 0.6082337 -7.5024767 8.930655 -4.8082256 -6.4247446 -3.0050263 5.696831 1.2237749 6.6500373 14.961638 -4.4612584 -9.987526 8.773134 -4.5426536 -2.1342661 -4.6803956 -6.899754 -1.9408451 11.387912 3.809623 5.1671286 -3.9069328 5.911979 3.6706927 11.647536 4.7012815 9.128629 -3.8942835 8.645966 -11.621306 0.024408966 4.072343 5.351001 8.860289	1-hexadecyl-2-propionyl-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and propionyl respectively.
70678806	-32.047363 140.53096 48.639397 -46.099167 -19.6024 -242.73709 -16.675165 -3.953138 105.393036 34.468185 14.151701 -56.86111 -105.747826 95.54258 41.11701 -19.500296 57.672855 -67.79487 -329.76105 128.0897 -89.872856 -178.25597 -131.39679 -92.566025 -123.94142 45.63221 30.955832 120.93903 10.933768 -87.248566 42.509113 -49.31641 16.963503 109.05066 234.19289 23.60568 -48.60516 136.58238 -5.280785 -7.2111063 -118.14144 14.768484 -33.376305 -27.73483 -69.067505 -16.916935 -14.624673 81.92424 -28.384203 252.2694 109.963806 -29.991539 119.014336 12.116501 166.29132 4.0852785 -18.247738 117.033676 -40.014015 -43.796974 34.40836 -122.31014 36.719612 128.0383 -67.369354 -5.4675903 88.08884 29.56643 24.833584 -82.64553 10.868443 86.02913 -119.79845 53.819 -15.404716 -43.685883 -188.63904 153.61197 -5.68397 42.3853 -144.66548 -75.4291 -39.33624 45.35912 78.0642 -42.70778 119.79086 45.641876 145.38469 -55.622368 -16.083899 -37.463768 15.804436 18.834381 -18.758656 -23.28147 85.37283 29.752846 16.274717 -24.069122 131.40935 -6.251443 -153.91147 -41.68827 92.96056 50.986626 -23.675886 51.866383 20.725437 57.707752 -79.78946 32.8815 -0.8022889 -27.251429 170.21208 -102.16364 -101.42571 69.56218 141.74413 94.64587 119.40826 56.710472 -139.7631 -30.797213 61.857506 -268.3482 195.7096 150.3455 -160.61766 101.005196 15.752544 34.26596 -158.38637 181.51408 282.2722 23.940298 41.991318 -16.758402 230.62582 155.5263 -110.82135 -11.646554 45.698643 80.52358 269.47897 -169.17622 -78.43024 194.91196 -168.32367 12.864854 88.189865 54.891964 -144.67656 67.396614 8.619277 78.673874 224.47974 161.97696 245.02222 -81.37828 -226.20628 17.361385 -97.21648 -46.874744 80.39696 -24.902983 319.50845 88.78186 -103.75969 30.406862 91.784485 140.43477 76.83105 -38.389477 -56.6345 11.137503 211.8309 172.59238 -75.615486 -50.771313 -118.29199 -1.136402 -143.17009 18.988014 58.91743 -15.587524 42.040012 -66.925934 64.14462 19.370762 82.88844 110.91031 34.251507 52.781708 21.81478 83.90354 63.911366 37.202984 40.140903 20.91068 4.5943613 13.508967 90.46269 166.49117 81.69983 -27.094122 -27.689957 -27.547884 -7.51932 71.60498 36.65517 -29.864496 -95.85507 -61.416637 -53.876595 90.97648 -20.833363 16.070995 102.310356 -71.22122 -18.825119 2.3386183 -17.015257 137.23332 -122.50495 -92.82985 -121.39178 56.032536 23.458647 74.45813 15.852919 44.652374 17.738808 -5.226962 16.961565 -14.359694 151.94044 9.409251 -182.87108 -106.21478 -39.553955 -28.1678 -21.17175 -49.36256 143.92128 35.600567 -7.6545753 -87.044106 -44.041126 3.2845402 68.23517 44.310104 -51.35783 78.26425 90.47705 75.48225 29.638237 -190.04807 -80.1523 59.1015 -76.35716 -82.34209 45.566933 -5.7210264 51.384876 -37.535572 96.0607 39.485428 114.70126 -50.720272 -9.662083 3.236518 -19.580494 -10.447306 195.66391 232.30615 -17.785826 -89.83613 83.306786 71.30205 -4.732925 -3.4467936 9.9675665 10.487613 154.92694 -78.2606 -106.685455 -42.507805 164.1429 55.877182 65.418365 -69.79353 237.45872 -60.148422 38.86724 -194.1185 -42.74293 -48.880478 101.51145 57.969215	[beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol is a polyprenyl glycosyl phosphate consisting of the 32-membered glycosyl moiety, [beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a polyprenyl glycosyl phosphate and an oligosaccharide derivative. It is a conjugate acid of a [beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-).
8490	6.144956 8.646333 1.6934199 -2.8127108 -0.8900348 -5.742073 -6.702745 3.9223924 0.43378863 3.8480024 10.698636 -5.616869 -1.0932281 2.2214031 -1.6193538 -1.4605577 -0.5477989 0.81418216 -1.8916626 4.462869 -6.8934317 -1.3225062 -5.780303 -2.7870958 -6.2438173 -2.6622326 -0.4592879 2.3775163 -2.9913328 -2.7879677 -2.8573768 -3.0982916 0.74675465 2.2595215 1.7408283 2.8613691 0.8195 4.4147706 -0.14719854 3.2453415 -4.0564756 -3.6390965 0.9193242 3.7020402 -0.44092238 5.750172 5.2847586 -3.6244867 -5.1082525 -5.2615933 7.4619493 -3.1437259 1.4755621 3.4393725 0.54882085 -1.914431 1.923629 -0.020154 -7.173374 -0.08406436 6.1362524 -0.5166498 -0.2921331 -0.25975767 1.8934977 1.5623778 3.218034 3.2847688 0.37155065 -0.2255369 0.77004063 -4.902429 2.1850483 1.2476903 -0.6960118 -5.691278 0.571687 2.1724672 10.149942 -1.8990597 -1.7107759 -8.7212715 -3.526073 3.6984377 1.9011881 -7.0086374 -0.14375472 3.3809524 4.420526 0.8765832 0.0454782 1.0850766 -0.52250296 0.86334586 -6.8272333 4.7722945 3.3341906 -5.850395 -1.4977453 1.885229 -0.07835077 1.9221476 -3.077369 -0.061316185 -3.4735098 -0.977274 0.7455419 -3.5237439 3.0161421 3.042109 -6.692294 0.11993152 2.2063546 1.2080449 4.0178885 -1.6786149 -9.232015 -2.4878514 3.3880625 2.5735757 4.4789762 -1.1408525 -6.469224 -5.9946647 4.370548 -1.8061512 5.6983094 5.1111045 0.08915793 1.784573 -5.042825 -5.2292666 -5.6461086 3.5900764 -0.44653964 1.204516 7.3352036 -5.7817206 5.35566 1.0004755 5.5496063 -1.1623482 2.2325373 3.6919591 6.5328717 1.4998671 -1.731715 12.97315 2.1109128 -0.7919549 1.2346637 -0.7375061 -1.1827757 -6.30232 2.5131867 0.90940106 2.4991884 2.9269516 0.6379605 4.610138 -4.4279943 -0.41397095 -9.49413 1.2479511 -0.72045046 -5.80203 6.55507 3.2820358 -7.712479 -4.676832 3.4369235 1.2022393 4.609327 -6.022877 5.5007057 0.9455058 8.692084 6.0534453 -0.7812356 3.2444475 -0.11846128 1.0727718 -3.8621802 -1.7157639 -0.09303614 1.3921715 -3.1928754 2.846075 1.3312081 0.8215777 5.9409328 5.099484 -0.7841951 -2.9236312 -9.464155 2.6511965 1.5732344 -2.5109696 -0.9980191 1.4113777 -3.073375 -1.5623734 3.041596 3.7065973 2.4857414 1.1466607 4.221273 -3.2657495 3.0654917 6.9853096 -2.4725556 1.860463 -1.7547309 6.186059 1.1819664 -4.1746917 1.9026926 -3.4047017 -4.085671 0.04871107 2.7737377 -3.8976066 -2.098955 -4.1374297 -0.8284872 -4.550806 8.66037 -8.089252 0.30399144 -4.430868 -2.0558913 3.8731627 2.578274 3.7195442 4.027887 1.3205367 -4.128116 3.5742188 2.254971 1.3633672 4.037737 -7.451566 -5.521381 1.225273 0.8595121 -1.3387204 6.502677 3.5186338 -6.232976 3.1547842 1.8052667 7.138206 8.973163 -2.9202862 -6.077616 -2.6864133 2.9481764 -6.4242077 0.6428832 -7.0319605 4.0506516 -1.0934615 0.8879394 1.2276689 -3.7150173 -3.3770628 -1.713656 3.0140176 5.153548 3.6876314 2.9591527 2.0564682 5.5893273 5.368616 9.648066 -3.3925903 6.2193213 -2.8485007 -1.6842916 -1.2714198 -4.93175 -1.5941918 -5.804438 0.1664882 4.94349 -2.7422853 -1.8132783 -1.3104321 -1.2580692 0.5812723 8.184682 2.3863711 4.549308 -5.9368896 6.9221177 -0.6159074 -3.1928642 -0.25816324 2.46079 -0.08019823	1,3,5-trinitro-1,3,5-triazinane is an N-nitro compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by nitro groups. It is widely used in both industrial and military explosives. It has a role as an explosive. It is a member of 1,3,5-triazinanes and a N-nitro compound.
10383781	0.08918694 1.8189383 -2.6262922 -3.8676271 -6.8153076 -5.2626743 -3.814676 3.6071124 -0.43876153 7.4355283 5.138232 -4.808352 2.6726263 8.353995 5.3523397 -2.4478228 9.258708 -0.8085499 -11.510543 -1.2232884 -2.0409796 -6.38861 -2.5059614 -8.940603 -3.6288671 -1.9882888 2.345618 14.980121 -3.8597305 -3.671186 0.20834483 -0.8587165 4.7392716 4.600828 5.5438037 4.5625286 3.589093 3.1550305 -0.33719784 -0.8590744 1.4514719 1.1150436 1.5972574 -8.1700735 -1.9748591 -1.4377819 5.1680727 -2.1731443 0.30070865 6.6447177 6.4658175 -3.3347101 7.1272173 5.942598 4.104318 2.841079 -4.3289347 -2.944176 -1.6131027 -5.336369 3.9096594 -5.537704 0.11224813 8.252968 -3.1140008 0.72749555 3.623661 -0.7043673 4.015642 1.8790367 3.8597236 3.1971443 -7.56871 1.7553835 -0.6101203 -0.6150439 -7.3715634 5.8817983 7.161677 0.019301891 -2.7247756 -0.171424 -0.68649745 3.4880457 2.8265884 -2.5517023 0.5654057 -3.291978 7.7622256 -1.7511449 -0.8775101 -1.8075231 3.6136618 1.241378 0.49199313 1.4471678 3.9436948 1.2982165 -0.38388962 -1.1817787 1.717442 -4.5459166 -6.4982677 -1.8351775 0.09467529 3.2807863 -2.5742154 -0.38473573 3.7389646 3.4971867 -3.040753 -0.3286647 -6.572323 -4.3969717 1.5773351 -4.8740273 -0.71064204 3.360158 5.0237064 10.218709 4.1998816 1.1014104 4.532656 0.29908764 3.523728 -10.258367 7.9964375 7.2443466 -3.470731 8.370957 4.8603024 0.5611918 -11.409025 4.4469924 10.086669 1.9469719 -1.7748384 3.0081072 11.92024 9.459057 -8.457504 -2.0858319 -1.1385071 6.752748 7.039287 -16.995396 -3.8664012 1.7829043 -11.309046 2.9864645 -0.96828705 -4.555814 -14.1508 6.987594 2.420294 -0.7672753 5.4038343 6.2035108 8.51523 -6.052403 -8.414877 2.041163 -2.5341692 -8.1068735 0.7859389 -1.221417 5.882584 8.645178 -5.997916 -2.05409 2.689642 8.407136 2.9182987 1.65484 -2.4726613 -2.8128157 7.9309464 9.479641 -4.632509 -0.48253936 4.0334644 -1.7462392 -8.159859 -1.5183036 5.414185 0.21274489 -5.479756 1.4719872 0.30134106 1.5033547 2.7073877 4.887903 3.3746157 -0.6711943 0.3902105 2.0244427 5.7582364 -2.0349634 1.2669026 3.201692 1.1942649 -3.5598907 3.174757 4.8281207 -2.173833 0.20354618 1.7083452 -5.7650237 3.752487 1.0996814 -2.7179923 5.054837 0.15080065 -5.6633816 4.5658274 2.3925905 1.3294795 0.5160626 4.391628 -1.0221368 2.4942617 0.93325305 -7.195814 2.2882833 -8.601106 0.5517102 -1.0591538 1.7622902 1.8597676 0.34027356 3.6054742 5.6915207 0.6102509 -3.7757626 1.0418476 1.1519222 0.60448146 -1.6508381 -3.6909819 -6.454582 -0.5293935 -1.0984278 -2.6658459 -1.8713958 -1.028765 1.7484703 2.4708 0.74495935 -4.9725776 2.1677911 3.1589868 6.351811 3.487868 2.4909334 -2.279637 -2.3997078 4.4298353 -5.6689253 -0.43890056 -3.1142025 -2.8417091 -5.18855 -5.208684 -0.10878946 -6.5532503 2.861604 3.2790833 2.314212 3.7868516 1.1508926 -1.1317182 -3.9425101 1.6885127 9.952878 5.760809 -0.648562 -1.1687896 4.728766 0.58567023 -0.78318745 -14.067173 3.4643204 -7.4003277 1.5541153 5.571871 -5.5416303 -1.7484047 -1.1789888 10.153018 5.6176424 6.7996297 1.771868 9.318121 -1.4775445 -1.74473 -9.018546 2.1928148 2.3941991 3.9508896 4.641415	Myrsinoic acid B is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a carboxy group at position 5, a 1',5'-dimethyl-1'-hydroxy-4'-hexenyl group at position 2 and a prenyl group at position 7. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of 1-benzofurans and a monocarboxylic acid.
46944661	-4.3522935 9.627728 1.8488637 -1.4275484 -1.0104814 -16.992832 -2.9885526 0.50618345 5.37477 2.8773255 2.3397086 -6.10908 -4.721744 10.422498 4.509848 -1.82955 6.4500837 -2.5969405 -22.203768 10.325687 -6.255473 -11.440366 -7.2735724 -5.3611617 -6.641667 0.7417445 0.48935086 8.552308 0.13834283 -6.178964 0.49683273 -4.5230126 3.7469497 6.7495165 12.658675 2.274406 -1.5145258 8.733154 -1.0216371 0.15961884 -8.004992 2.6522818 1.4100285 -3.0212386 -4.004391 -3.067823 3.370353 3.8276029 -1.823576 13.82434 8.246862 -1.8151894 8.024277 0.96231985 5.811079 -0.05284863 -4.4368153 2.8881872 -4.991244 -1.9350137 0.7670633 -4.717281 0.17099285 7.1152864 -5.1205573 0.8990686 2.3329408 4.3425293 -0.88837963 -4.2280016 -2.136016 5.742273 -5.412912 2.464613 0.61454564 -3.1191714 -10.446602 12.183444 1.7236515 7.634718 -3.3877127 -4.5580025 -0.7484733 3.5099502 0.89735293 -2.53935 9.302073 -0.010988861 10.645094 -3.8499722 -0.22648689 -3.4455001 -1.8578889 1.0987418 -1.0732497 -0.18072131 3.4780788 3.7279344 -5.5077295 -2.233378 3.6764753 -2.6366215 -12.233392 -2.5535946 9.823746 2.6970487 2.1897132 -0.7841132 0.37203473 3.708109 -4.3857903 -0.7335888 0.6304537 -3.5869522 15.007688 -8.517842 -0.56577253 2.533718 7.6498213 9.428156 6.0304523 1.869516 -13.159763 -2.002751 7.6173944 -16.792501 11.393607 9.221447 -6.7824163 7.5835614 4.650822 1.7377555 -12.351759 10.118453 20.546513 4.8450656 2.5202346 -5.5053864 11.824341 13.247012 -7.485397 0.61155796 3.133531 6.155127 19.886694 -8.739555 -6.4554863 10.406534 -12.188138 1.9827472 10.734078 1.3778021 -16.119259 4.1497226 -0.9245245 3.9878862 14.931349 5.7084727 11.922612 -9.219685 -10.401192 1.3537025 -6.904155 -4.586584 5.553488 -4.4638224 24.27449 6.28606 -7.7995057 -2.0154035 2.1366224 6.748262 8.904497 -3.8707151 -0.54944575 -1.9190007 10.057728 7.636931 -5.1721573 -1.2283933 -1.6666636 -1.1320896 -10.107139 -0.40248436 5.0193267 -2.8149498 -2.019702 -0.6409675 1.6883607 -0.7299249 10.463632 3.6605186 0.48369482 2.1507754 -1.959213 4.8357944 6.883707 0.64024645 0.52860934 0.4694698 2.4260166 -6.674294 6.0993843 10.002223 4.7906833 0.26877934 -0.13637531 -2.268262 4.4963307 7.3632236 2.1498845 3.463545 -4.417775 -4.5330734 0.9631882 5.041508 -3.9709783 3.7020311 3.2250366 -5.2277603 0.3786466 -7.3257923 -2.7555382 4.7757053 -8.878103 -6.5940857 -3.5894482 -0.08103056 4.0290813 1.0641357 2.1916752 5.0646462 4.1479807 1.4777133 -2.73995 -1.5974184 6.1436715 1.3991832 -8.376117 -5.041531 -1.9153286 -7.0355735 -6.1928315 -1.476002 6.522788 -1.1718309 0.79826087 -3.1392124 -5.0491357 0.062066898 5.5931683 5.77428 -2.7253594 4.0478797 1.5131199 5.0794654 3.0793858 -13.146664 -3.0507085 0.336424 -6.3089004 -5.4922886 -1.6116289 1.8817 -2.5323334 -4.104514 5.0720873 1.8407989 5.777011 -0.60345924 2.6398041 -0.9673389 -1.7016641 6.7553406 16.177813 8.985244 2.7858772 -0.34709525 2.65741 1.18473 -4.661311 -7.1077404 -3.8886783 5.129294 9.111481 -8.260673 -4.753544 -1.7695588 12.29089 2.8192596 4.011585 -3.4800882 17.61369 -3.818621 3.0190196 -12.22979 0.20797297 -3.1321964 6.9487214 6.307459	Dihydroascorbigen 5'-O-beta-D-glucoside is a dihydroascorbigen hexoside in which the hexoside component is a beta-D-glucosyl residue attached at position 5 via a glycosidic bond.
24778500	3.968197 7.0707183 1.6207217 -5.634472 -0.8716314 -6.8506246 -6.3726373 1.6781439 -0.36935377 6.2590513 3.8201516 -6.062307 -3.7247026 4.6162252 -2.1905558 1.8628788 3.5193908 1.4156326 -10.604268 4.9338326 -7.9842978 -5.1276407 -6.650397 -10.040413 -6.7145867 6.6453886 1.4971027 13.131973 -1.6327536 -4.2007904 3.275486 -1.1674768 -1.3559872 4.8307123 10.827945 -0.99041927 -5.044348 10.746981 -5.5398526 -0.5346507 -6.4615517 -3.5486007 3.2697062 0.35963273 -4.5009823 -4.1726637 1.3512274 2.089857 -2.4258986 9.993515 5.9920807 -2.3319614 7.076787 -0.90296763 5.2203617 -1.9765706 2.060596 4.004533 -1.9954233 -1.0764049 1.8847895 -9.0455265 -0.16224271 12.135135 1.303877 -2.062849 2.209324 1.2011203 4.9113913 -3.6251535 -4.7966695 3.5832214 -2.6904864 3.0515552 0.75806683 -4.2778006 -4.871377 9.543367 2.2156565 2.7993908 -6.0224547 -2.7830353 -0.3765009 4.944114 2.968313 -6.0457916 7.2131543 1.3128886 15.468839 -5.8736534 4.129483 0.685099 1.092139 0.3140179 -2.6350062 1.7534276 -0.36304164 -0.8734555 1.7882463 2.056625 4.743298 -1.8440754 -10.244165 -1.1877836 1.1721221 4.0819426 -4.094978 -1.7884293 -3.2052157 10.010667 -6.673965 1.535477 1.3973553 -0.4875722 6.681971 -5.962531 -1.9773722 3.769764 5.887797 7.45828 6.589642 3.9062128 -8.406019 -2.987644 5.5064416 -14.108738 11.501154 8.531851 -3.5232172 9.045401 8.395305 -2.5815196 -7.286195 6.355314 9.929209 0.3034723 7.378755 4.177576 11.386151 4.37956 -8.311801 3.0647888 1.9147341 4.5881524 7.1858406 -8.895907 -4.709654 12.289879 -8.805273 4.15117 2.1747944 0.4469325 -5.1576705 1.0676748 -0.18618265 1.2820544 9.343453 8.827881 11.9543915 -2.5657272 -12.024844 -0.2607262 -7.2755437 -6.1169987 -3.2858624 -2.6897163 10.565536 4.6962895 -4.8636537 4.5804644 1.5838829 4.3686213 2.6708202 -0.34581843 -4.152492 -1.7971038 8.434029 9.331205 -7.2193303 -3.8093195 -1.2915332 5.707932 -6.9030075 -0.19287762 7.0023255 1.566884 4.203625 -2.4560823 5.508343 5.721372 5.4838786 11.066591 1.3690665 -1.494547 0.023393437 2.857436 2.0208054 5.256069 4.390017 3.8185835 -0.39792073 -0.90889406 5.7734146 6.937355 6.9848185 0.70175165 -0.7471758 0.2205876 -1.9161382 4.9317207 -1.2299671 -2.8079486 -1.2227967 -7.2195916 -1.5667857 4.1703286 -1.8585112 -4.0395513 3.435332 -2.8436375 1.3768282 -3.0172832 -3.8004985 5.0551057 -7.0576634 -3.2679722 -6.442639 0.5211184 -3.3441963 5.993185 -0.28376433 -1.1015631 0.8246997 -0.41015363 1.9291801 1.9146063 8.243838 4.3917403 -3.266172 -1.6763816 -2.7888205 -4.9168906 0.064834796 0.11256024 1.8008485 1.6430522 0.7478659 0.97159976 -1.1440647 0.05948609 5.909605 -0.09318519 -0.6165924 3.247088 1.6199808 2.8154464 5.7676797 -9.096119 -5.215024 1.1194026 -2.6706932 -1.8525156 -0.4926991 -2.2808435 0.89645743 -2.952049 -0.04006785 -6.16307 6.6021605 -1.9179132 -5.6069174 -2.5297525 -2.5193374 0.86657274 10.104351 6.613264 -4.0217247 -8.906737 1.2937772 -4.562266 -5.1088 -5.605467 -0.8469577 -1.6846875 5.5300803 -5.601604 -6.225574 -4.330017 9.447592 4.1350594 2.559952 -2.2169354 12.318858 -3.2538984 2.3461032 -10.66445 2.7623732 -2.5351691 4.201269 6.669812	2-(8-[3]-ladderane-octanyl)glycerol is a 2-alkylglycerol in which glycerol is linked to 8-[3]-ladderane-octanyl via an ether-bond at position 2. Glycerols, substituted by ladderanes are core lipids of anammox bacteria. It is a ladderane and a 2-alkylglycerol.
6694	0.54149854 7.9898024 -2.64509 -4.135168 2.9705393 -7.1314087 -10.963376 5.6582866 -8.94976 5.9087358 11.473165 -11.957416 1.0266345 10.379801 7.744177 -7.3200803 4.1362867 1.445356 -13.37851 6.203043 -7.867209 -5.20598 1.3299916 -9.286523 1.8555291 0.8861087 -4.69344 7.074236 -3.6168294 -11.614463 -0.9548104 -2.2604551 0.124920025 6.114593 2.3375168 6.89606 0.31951988 8.787408 3.0032487 0.76150995 -3.5381002 -0.20105016 -1.10747 -9.497809 0.43639606 0.025886528 10.850909 -5.9739757 -0.36223102 6.754351 11.594378 -0.68779695 6.211903 8.454418 -1.0540433 -1.3406019 -3.9365005 -8.671572 -7.0258384 0.13653189 -0.46198338 -5.4216876 -1.5393391 4.9565334 -0.12309034 4.8652053 1.62943 0.21833463 -3.6795325 6.361808 1.4954517 -4.923128 -4.3296723 1.5313735 -3.3045382 -3.1854813 -4.9103785 11.31405 12.881031 8.379276 2.8828158 -4.0323086 1.016355 3.8139973 1.0650328 -1.5031751 2.146371 -1.5796535 12.388773 -2.9014428 0.6757442 -5.9851775 -1.8017415 -1.3133861 2.119993 2.3379672 2.1350536 -0.36702505 -3.1011183 2.4936721 -5.016503 -7.8077035 -7.156282 -0.7209002 1.621699 3.5459583 2.647187 -5.06644 2.283141 3.0661728 -8.155159 -1.7568412 -8.742503 -3.4811032 7.7771077 -1.4566255 1.1103891 3.7900863 2.805317 11.19038 8.790529 -2.1156058 -5.9030495 -3.2440567 13.691265 -11.052708 9.233059 9.649848 -0.39162862 5.223958 9.942413 -1.6933422 -12.474988 5.6147795 10.572255 7.9095726 -1.9568459 -8.056984 4.4977903 8.30974 -6.283342 -0.5264387 -3.0710306 3.389052 13.572889 -9.2490635 -1.2040929 2.482139 -8.72787 2.2356899 11.250431 -9.438018 -18.418905 4.476749 -4.5224032 -2.5212421 5.97046 1.22906 3.5392692 -9.490628 -2.120755 -0.71149325 -7.932582 -3.079273 13.757427 -2.4186358 13.85615 9.211924 -6.7252827 -2.1236296 4.575808 3.4871624 7.8528433 0.778417 4.006498 -3.092212 11.793862 3.1022258 -9.934104 -0.21292317 8.627419 0.95072997 -10.727115 -3.817336 4.941252 0.8667395 -13.363746 8.942832 -0.7268121 0.5723989 7.3553634 0.49947643 -2.2090435 0.9867271 -7.179136 -6.748475 5.058272 0.7071632 -1.2396376 0.66524947 1.1297984 -14.026344 0.2000648 4.978185 -1.0802445 0.6905927 1.7974728 -3.9914603 6.520759 4.928463 -6.403343 13.052296 6.857343 1.3290985 9.240682 2.2870598 -2.7525668 3.5890293 -1.2642686 -5.7769527 0.20513567 -10.954266 -10.718837 -4.2761426 -11.296578 1.2182963 10.534421 -5.2400794 6.224136 -6.8861947 5.8044653 14.017634 4.4204187 -6.3728127 -1.0875618 2.2287116 -1.505767 1.2213298 1.7432318 -1.912543 1.222734 -7.608457 -4.7320595 2.082594 -2.4791222 -6.300914 10.346613 -0.5996689 -9.58509 3.9262865 3.9061112 7.8732257 9.580359 -1.4421326 -4.3864813 -2.4225981 6.8573856 -3.6652644 0.1944828 -14.638341 3.0519748 -3.9574907 -9.330645 4.2971067 -5.7481136 0.44969743 -1.5572895 -0.42291063 4.9205174 9.125931 4.5066833 -4.3514733 4.321233 13.408007 15.181284 -6.194089 3.4096732 7.6808176 5.235332 -3.1101255 -11.908285 -9.295886 -3.7358012 12.165825 8.215962 -0.9633778 8.589687 -4.6065073 6.7734733 2.002066 3.9714954 4.046542 9.689741 -5.7278013 6.7316637 -7.751983 3.4990766 1.8616718 1.7056363 6.725554	Rhodamine B is an organic chloride salt having N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium as the counterion. An amphoteric dye commonly used as a fluorochrome. It has a role as a fluorochrome, a fluorescent probe and a histological dye. It is an organic chloride salt and a xanthene dye. It contains a rhodamine B(1+).
259846	7.7554164 4.2290235 -1.2952211 -3.5685103 -6.644338 -1.4271516 -5.1908073 -2.612061 2.6816282 11.427773 10.85773 -8.757728 -3.5311542 14.844879 3.5442023 0.57674646 18.604809 -4.712521 -9.2752905 4.7894897 -4.4209504 -13.7794 -10.804208 1.1718864 -11.911489 3.0285182 -0.3603563 19.706394 1.1396434 -7.941303 3.3249466 4.793225 -3.5146139 6.1086 14.113229 -2.4544866 -1.6926805 6.461208 -6.1172853 -0.8513372 -8.016376 4.928318 18.556864 -3.864779 -1.8180964 -2.115173 1.4092798 -2.375029 -2.4506702 5.111822 7.0795727 -8.583777 5.4078608 -0.86772454 3.64179 12.941904 -0.7559579 11.7568245 -1.7022096 -0.40427375 9.851541 -9.289339 -3.6301332 17.677364 -4.9058504 -3.8726883 3.2159476 3.9230862 4.4808936 -5.65569 -8.851113 1.8204643 -10.155181 -2.097195 7.0443144 -6.322863 -0.34004945 12.193013 5.071889 4.475429 -5.2848244 -1.5341926 -1.797514 10.279454 3.3930635 -7.7465644 5.56098 -6.9819674 14.1935 -3.4001534 6.599362 -1.7932554 -5.246625 3.9288187 -1.8500365 6.515854 -1.2242999 4.0800476 -6.5794144 -4.335566 3.643646 -14.099105 -8.914177 2.559647 7.2202234 7.981773 -10.56363 -12.032845 -5.912004 12.455061 -10.069589 6.9623637 5.3689585 -0.438659 8.728362 -9.054047 -0.02118913 -2.784406 7.18538 11.162143 2.854768 6.1639166 -3.3333335 -3.2494235 11.242276 -15.140125 11.697771 2.7486374 -4.958273 10.360548 1.1982672 1.6153206 -14.149822 3.8982964 10.498491 5.9383 5.1104302 4.270177 13.525743 8.393847 -9.942736 -0.3947839 1.9495322 6.4451113 -0.10968 -9.67797 -8.144166 6.209106 -6.615722 -0.4040407 -9.136966 -2.1822875 -7.77416 5.053569 9.529784 -2.932843 4.8294487 6.844111 10.682665 -5.4647336 -6.255225 3.487338 -7.5297217 -5.608031 -18.676186 0.75527024 11.131891 2.8670847 -7.3507957 -4.2778807 0.90263176 6.978766 -0.111651786 2.24567 -4.609451 -5.269175 -2.527575 10.069826 -2.5795407 3.0029356 -5.273365 7.0729427 -8.780445 -0.489268 8.061085 -0.30365026 -8.053268 1.536855 3.685268 2.5844169 10.247973 6.743959 6.1005726 -9.668797 6.793421 1.1557107 9.720434 -2.2046628 3.4221876 5.4255304 4.4354434 4.5096774 6.69906 10.629738 4.8755727 5.052007 7.696809 -0.1809317 2.9170246 7.877588 0.10088213 -1.2957305 -9.422047 -10.461282 3.587587 2.3857985 0.8748754 -4.762237 2.2445538 4.2434373 8.013578 -4.823957 -6.4901533 -0.5258955 1.0397176 -10.720201 -4.439727 2.9795377 0.8608321 10.3387 -2.6326149 -0.44967243 5.763178 -5.333612 2.9572341 5.705339 4.224145 -0.3444252 -3.7223463 -13.119863 -6.463627 1.5792636 -6.4805956 2.4784453 -9.858021 -2.7169397 -2.2645493 9.226404 -4.6612616 -6.8421264 1.2210929 1.9997234 -3.4295845 2.6695871 0.88870806 12.359544 6.8092713 -5.210991 3.3670464 0.8278301 -10.9143505 3.39084 -7.532265 -1.5336893 -6.853145 -6.1834235 2.198127 -1.544395 6.970257 -4.267695 -2.1603327 -2.437232 -5.0311685 11.464053 8.99366 -3.5063927 -4.843418 1.7040409 -4.1176744 -8.879937 -15.210294 -4.560116 -0.3494426 0.30597782 -3.0810173 -8.477368 -16.548939 -0.88431674 12.646069 5.9115686 5.504858 -2.7586195 16.879786 5.1858644 -6.631869 -16.206102 1.7923762 -3.2846482 2.5512836 8.056328	Lupeol is a pentacyclic triterpenoid that is lupane in which the hydrogen at the 3beta position is substituted by a hydroxy group. It occurs in the skin of lupin seeds, as well as in the latex of fig trees and of rubber plants. It is also found in many edible fruits and vegetables. It has a role as an anti-inflammatory drug and a plant metabolite. It is a secondary alcohol and a pentacyclic triterpenoid. It derives from a hydride of a lupane.
91828290	14.611487 23.6378 4.5775957 -10.459479 1.0738485 -30.555052 -8.440465 15.58781 8.094938 22.953762 22.45465 -19.216738 -2.804422 16.783478 7.7591367 -8.842387 15.256655 -4.9248548 -39.828568 16.979532 -27.47281 -26.083302 -27.578878 -17.453928 -26.989763 9.367674 7.6838923 33.460022 -8.954457 -21.138184 -0.31195146 1.0717683 0.36511877 21.773012 31.553982 6.896608 1.819431 21.375875 -5.543 4.511147 -18.76499 1.2511289 6.7977695 -7.6920395 -18.511059 -0.5123592 11.095261 -0.7845419 -5.634558 13.290987 27.024372 -7.225308 19.596859 7.917379 21.998842 0.26519325 2.4691668 5.059061 -10.509218 -12.964021 12.970083 -17.83183 6.2578425 23.723495 -8.809801 -2.5535183 10.695974 5.6386557 8.441685 -3.8639345 -4.103437 11.457376 -27.222818 7.232559 1.5617921 -3.527465 -23.440619 15.109624 9.764803 8.589508 -12.559071 -12.054117 -3.6215541 15.262709 5.1607356 -10.570831 18.281176 3.3355439 26.726736 -12.24042 0.37760264 -2.3335683 3.1072881 5.9310293 -11.26799 5.4038453 15.105638 -1.0653101 1.3596554 -0.7389547 11.694571 0.52398777 -19.600016 -0.8531058 4.4477897 1.5613203 -8.586192 -9.163233 1.3652925 29.368273 -26.94953 -2.204195 -5.261358 -2.8246617 22.153427 -7.877884 -4.202928 0.82797706 20.679464 20.826588 22.597408 -0.10009262 -26.935894 -2.239047 17.398848 -34.231884 38.361996 19.815693 -8.573432 27.589468 15.572041 2.6218529 -27.886341 21.56941 32.062115 2.919036 13.730648 3.512651 35.04938 23.29613 -7.758835 -4.6716447 5.512087 20.932045 27.279987 -26.75207 -11.249144 31.703022 -27.64683 3.2522206 10.188278 0.41617933 -29.1232 3.9142554 1.7205073 1.1462523 24.61715 24.975224 29.448215 -13.9624195 -22.738804 4.227716 -26.67977 -15.131607 -4.304692 -14.753625 35.82929 14.902833 -25.055323 -4.949193 5.3140674 16.5561 12.033792 -4.354029 -2.513892 -10.616846 23.864582 21.231335 -0.6393514 -3.498498 -2.1769297 5.985591 -13.74173 -2.3936098 15.83332 0.44627023 -2.9431405 -6.083551 6.4936705 2.5621333 21.392282 20.197454 7.9069486 -10.317613 -4.493667 8.937441 9.810342 -3.2939613 0.14897238 3.5709302 -3.8324025 -7.659057 17.702606 24.709337 7.0724835 9.138727 6.473181 -3.960921 15.615317 19.405396 3.2141237 0.46413255 -8.004768 -2.2937617 0.13408285 14.254453 -0.9995332 3.1864014 11.843133 -0.42902082 2.2288878 -13.931763 -12.820503 8.478086 -15.54882 -17.808338 -9.935442 1.2608949 0.9938301 5.162053 -1.1054065 11.153918 -1.7212197 -5.3320756 4.187931 5.5370097 22.270142 -5.396374 -3.0403562 -14.337766 0.7459732 -0.30939123 -4.8282332 -5.3866534 7.0438223 -0.15637992 0.7754214 -1.1579986 -6.1896353 -6.2498665 17.195364 8.503293 3.3033557 3.5566535 -1.8983957 16.54657 9.269102 -24.193192 -4.5601134 0.38584387 -8.040866 -6.7757154 -7.3203545 -2.6116204 1.9814019 -6.1163616 8.546988 3.0361345 15.850384 -6.7669015 -2.5830376 3.8476021 10.679774 4.179092 30.96887 4.2424555 -0.87246114 -15.822865 -1.0545595 -2.412101 -5.47476 -9.311117 -7.850991 -0.014659315 13.840916 -18.395363 -13.146716 -10.190802 18.117077 -0.29213244 19.403381 -1.8065376 27.479675 -6.1574655 -1.1299189 -28.820208 -2.3081136 7.083022 8.520441 11.693825	(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA.
5143	-1.8987944 3.3505952 -3.3440006 0.9802747 -1.447917 -1.6187946 -1.9604415 0.58182997 -1.8127469 0.24600495 1.1368214 -0.92623293 1.6887696 2.9396012 0.44154495 -1.4148757 1.6029476 2.165967 -4.2422276 1.4760855 -2.1853004 -0.4841143 0.25884297 -1.966376 -0.38555077 -1.3469436 -1.7592056 1.2171941 -1.8962009 -2.5385642 -2.7810133 -0.40209937 2.160099 2.793761 0.08327712 2.7644794 0.52578825 0.015773568 0.1405946 -0.063408375 0.5448868 0.23970336 1.4875604 -2.2097497 -1.8020095 -1.3791791 4.186024 -1.8994421 -1.6419022 -1.52561 4.9999394 0.557166 2.6091413 2.7733216 -2.288543 0.76946884 -2.78818 -3.2257817 -2.4412656 -0.15387297 -0.22545153 1.1533036 -0.73522764 1.665509 -1.9938257 2.4327393 -0.12187408 1.4052879 -1.330296 2.7266588 0.52187145 3.3501015 -1.0388856 -1.3195071 -0.4832824 -1.8495653 -2.6529996 3.2342339 5.127222 5.2225 2.0943651 -2.1304536 2.1094053 2.766341 -2.1810727 -1.007549 1.6836954 -1.2595932 5.025448 -1.5838568 -0.8058682 -3.5685675 -1.1662375 1.3400128 -2.0016124 2.1909254 1.4879283 -0.77356607 -2.9924726 1.0888343 -1.7002786 -2.7800813 -3.5729246 -0.7841335 3.2622278 -0.009628594 0.43303245 -2.252656 0.24202636 1.5542357 -1.8557397 -2.651525 -1.9796591 -1.8396491 2.466714 -0.028337896 1.4962206 -0.5964721 0.51246226 2.9268785 -0.33274627 -1.9507549 -5.1192493 -1.827261 5.2015886 -3.4641833 3.9250982 1.2109886 2.003448 2.0406752 3.3282242 -1.4409479 -4.075482 0.5690346 5.212291 0.8460861 0.81081426 -3.1499176 -1.1362829 3.344381 -0.71229947 0.18481866 -0.1509029 3.0280595 5.5188074 -0.40449694 -2.318611 1.7625203 -2.220499 -1.0006807 4.5729556 -3.351871 -6.9576435 1.2980442 -0.2740623 -1.9401201 1.8402448 -1.0020607 -1.7614901 -4.151014 2.0223486 0.74607885 -5.178394 1.227761 2.2158682 -2.4000533 5.4033136 2.416307 -2.2189987 -3.3682466 -1.0796796 -1.0602359 4.039504 -1.6789219 2.2053711 -2.5464742 2.5758166 0.036666617 -1.4684515 2.0699086 2.6552258 0.8940612 -2.700802 -2.0466068 1.34431 -0.041119292 -4.911579 3.16468 0.17685595 -1.2856805 4.3867474 0.3407772 0.8894852 -2.0384493 -2.9071865 -1.8206546 3.5852613 -0.23588377 -0.8681731 -0.20038265 0.36994958 -6.693404 1.6821091 1.8133028 1.1751639 1.8805476 0.83461124 -2.9640462 3.567079 1.6652397 0.25454623 5.7169237 2.3316011 1.9208847 4.8984175 0.6565357 -0.7669157 2.0066512 -1.1908724 -0.4731809 1.4440535 -6.77726 -1.7965553 -2.5225477 -4.5168424 -1.7736543 4.056743 -3.3359423 1.2631118 -1.6816514 0.8984485 5.6017675 3.270145 0.01758951 -0.8850535 -0.5744475 -2.6806061 0.78042877 2.0241523 -1.1131992 0.1116696 -5.540258 -3.093724 0.39196002 -2.1833 -2.8782625 3.146478 -0.19197167 -3.2346058 0.93102527 1.569401 2.8469603 2.6117854 -0.4214788 -2.6200044 0.37538493 2.1223588 -2.5686336 1.1073209 -3.1755295 -0.76532394 -0.9517562 -4.6024814 1.5253277 -3.623883 -2.3161843 -0.577236 0.8857851 1.4936131 2.7159696 1.7474549 -1.3405004 0.21722046 5.617885 4.3544803 -3.003808 2.4465463 3.551818 -0.1780349 -2.6263037 -5.528643 -5.3918996 -4.2803435 4.6582966 3.0150864 -2.409746 0.8687581 0.5267833 3.0766058 0.920859 1.5771347 0.077942565 4.1900864 -1.1589103 1.5746052 -1.6495068 2.2105966 1.1106107 0.56988466 1.3674357	Saccharin is a 1,2-benzisothiazole having a keto-group at the 3-position and two oxo substituents at the 1-position. It is used as an artificial sweetening agent. It has a role as a sweetening agent, a xenobiotic and an environmental contaminant. It is a 1,2-benzisothiazole and a N-sulfonylcarboxamide.
70678660	5.576638 14.524233 5.9353094 -15.77852 5.7515798 -22.130373 -2.8171883 13.025061 -5.2672257 8.071687 11.6354265 -21.768473 -3.400886 -2.4837692 -2.471896 -8.392963 -3.1089857 6.8708 -30.088108 4.270342 -18.22692 -16.944857 -4.807538 -29.615562 -11.581396 19.305744 3.6188996 18.100698 -11.3159 -13.570305 3.1174572 -10.303164 -0.8360387 16.995085 22.463596 12.716438 -12.211998 32.615807 -5.9589806 16.51388 -12.179534 -18.695255 -3.6926877 -5.209933 -23.365059 0.40094244 -5.2566566 10.022891 -2.9739976 22.6162 20.392248 7.332614 16.486124 11.3924265 19.769123 -15.4452305 3.542654 2.466139 -1.7929828 -7.7915745 -1.0613067 -27.427315 6.7131953 28.551815 9.789838 1.9608076 1.050495 -1.1081159 3.931451 -7.590271 -0.69958556 -1.2776748 -14.705806 15.041252 -4.442609 -0.27835202 -9.828187 15.63374 2.5775719 4.254875 -19.166094 -9.515735 -0.94165313 14.951001 6.1827917 -3.1114995 15.226759 9.28803 29.261686 -11.987519 5.10727 11.032968 10.407524 -2.1978707 1.2830968 -1.3612562 8.482182 0.87666875 11.203707 15.950685 17.104694 12.566886 -17.152708 -3.1370742 -12.303565 9.355249 2.110938 7.4823465 8.7628145 21.355461 -15.788677 12.188849 -14.187411 -2.9479275 11.808077 -7.1137924 -5.112912 10.338637 18.984364 23.230986 29.107817 9.796569 -25.06719 -2.5597603 9.84638 -37.21929 22.155218 28.143995 -3.4628336 16.76343 24.777584 -10.328713 -14.023667 15.557049 25.36871 -4.6590567 13.025561 2.7383864 35.083035 2.249656 -16.721445 1.6402681 3.4346926 12.182285 34.145885 -33.602955 -12.847665 29.92466 -22.75967 3.8485436 13.159908 2.1790211 -19.168869 7.68721 -10.688255 10.358745 22.482218 26.391985 37.574417 -3.4077706 -26.693417 5.9428115 -17.417885 -16.023586 18.417526 1.0430981 26.7035 20.036308 -15.094887 14.428618 12.258852 26.681862 0.65042806 -0.87063885 -6.577356 -1.8991697 35.07712 18.018095 -27.0164 -29.917112 -2.506101 3.658654 -14.923289 3.6684656 15.776383 7.2140746 0.23206487 -3.151637 13.987257 18.810268 8.550299 30.056488 -5.389007 -0.47509885 -1.8743677 6.8162417 1.9855567 15.085138 8.858019 2.4365137 -14.455386 -3.3415124 10.79377 12.989321 7.7693343 -15.203158 0.54521537 2.595074 3.296855 7.2191715 -5.2655673 -3.5919483 6.638334 -17.781612 -4.0418806 3.0035634 -17.51161 -0.8947378 22.236237 -11.498781 -8.796451 8.881576 -9.594874 13.400775 -38.149464 -2.601272 -15.037109 0.8598862 -12.166863 18.216093 -0.11994548 5.8809595 -12.022961 -6.858845 1.2236154 -0.5971613 28.654903 0.73572886 -13.19297 1.0884193 -2.9810321 -7.9953895 6.49228 -6.8783092 15.162312 8.681224 4.1500096 -9.384606 -8.603842 13.831315 13.612402 -0.39419508 -4.39939 10.119815 5.4920444 -1.0259097 10.967258 -23.37122 -16.284063 -4.4893255 0.6912666 -13.083889 0.44862315 -9.442795 14.174199 -1.6511338 5.2067533 -11.626901 20.88644 -8.593909 -9.868654 -6.754392 1.7850809 2.34392 11.259729 29.506302 -9.92677 -14.95953 18.294298 -5.1296005 -7.19605 -6.4179597 -7.590845 -4.738378 24.651667 3.7511709 0.621121 -3.8145013 16.973263 12.140958 18.916079 2.128404 21.250072 -3.3317544 7.883202 -22.779793 8.619101 -2.007421 14.22821 12.912857	Ins-1-P-Cer(d18:0/2-OH-26:0)(1-) is an anionic ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(d18:0/2-OH-26:0).
121225508	1.6921847 9.750576 -3.2405343 1.4851397 -1.8177977 -13.936942 -6.736293 3.1314032 8.689815 6.6621833 1.6628305 -8.324081 -5.211952 11.390191 0.22514042 0.32797205 7.091903 -1.085851 -19.85885 10.449385 -3.8638244 -10.017013 -13.225438 -3.4349647 -7.5715337 0.81739813 -0.7306514 7.4599595 -0.7408528 -6.6485023 1.4628546 -2.017228 3.6978827 9.640098 12.994971 0.76816577 -3.231837 4.176497 -2.7740664 -2.3090234 -8.006879 5.0272884 5.190519 3.0524457 -4.302203 0.27497032 1.8638734 1.9529082 -1.7670711 6.3444905 7.322353 -6.666873 6.7745814 1.3366615 4.8277464 -1.4368894 -3.691307 0.14495462 -5.600611 -4.175886 4.0843763 -4.1596403 -0.84826255 9.522499 -4.8343167 -3.4918938 1.7260519 8.699789 -2.9838104 -3.305989 -0.24671213 5.079117 -7.195589 0.37042806 1.6184248 -6.407381 -10.165151 10.685456 5.7933197 6.350823 -4.0208354 -7.8193593 2.4811373 7.1740103 0.015357345 -2.4658446 10.973036 1.6489054 11.414084 -9.4820175 -2.2734861 0.9990284 0.5599705 1.2119619 -7.442112 2.1312408 4.725531 -0.18461391 -2.1408079 -4.3985634 4.21625 -2.819431 -12.811787 0.44936502 12.01563 1.2623007 1.986608 -1.9197383 -3.1678195 8.224843 -4.065063 0.121432796 2.3721414 -4.2335105 15.803185 -7.962073 -1.6601679 0.8514308 10.85438 6.1534724 5.853486 -1.7292596 -15.888588 -1.8712116 7.625187 -13.658656 15.323575 6.567197 -5.3930807 8.176358 4.087584 4.1457844 -13.114976 11.714907 20.955324 2.1086185 10.150112 2.2659578 9.757275 13.433228 -1.4560713 -0.948992 3.2778702 4.0104656 17.177143 -0.9557902 -9.6791725 18.354918 -9.651219 2.5834942 10.631214 2.601187 -14.128716 -1.994716 -1.9132676 2.685786 16.477928 9.062509 10.07782 -5.9480643 -12.860945 -2.8007123 -15.817712 -0.14234172 -0.64938414 -7.7564754 25.206379 6.4186373 -10.39243 -4.7838755 2.8546202 0.41990906 11.702915 -3.444751 0.10385448 -0.6407398 9.639368 10.348252 2.3591805 8.116756 -4.887843 1.528784 -6.53253 -3.7194226 4.124434 -6.2300086 2.1812654 -4.428359 2.741016 -1.7670281 9.601501 2.4882002 0.80313927 1.0152403 -3.0599623 10.343459 0.6864014 -1.4508872 1.5040969 3.7092063 2.9739206 -6.354327 3.4799764 8.55922 7.0478497 2.3078349 2.3936605 -8.260325 3.4517748 5.9624963 7.073863 3.0358632 -2.9513001 2.8732162 -2.2934449 7.554926 1.5362197 1.149304 -1.2676178 -6.893814 0.06737281 -12.353408 -1.4045248 5.310927 -9.60511 -10.565303 -5.9485316 -5.286078 0.48430073 -2.6752684 3.4512239 3.5432594 4.682915 2.8165808 -2.6807308 2.614552 9.020596 0.061415374 -3.5254266 -6.118766 -3.9309614 -9.108102 -6.2383065 2.2478423 3.636932 -2.151633 3.0873396 -0.9776745 -1.8331755 -3.1923094 9.17125 6.314525 -3.672659 1.7902024 4.0607224 6.8186407 2.2581239 -13.7254 -5.400743 -0.96881795 -5.1853776 -4.977982 -4.433019 1.4766906 -3.5401897 -6.1369834 4.8905425 3.2149236 5.3680887 2.7897332 1.0242895 3.440316 1.0144724 -0.44576848 13.3563175 5.6074314 4.520166 -6.4391375 -0.9776532 0.24884646 0.004146334 -6.0258245 -0.015289009 1.3926862 5.813914 -11.880654 -7.345238 -0.3883569 6.837086 1.3446163 0.52699435 -6.7259626 17.740755 -1.4040928 3.0690835 -14.266429 2.3968005 -0.6807552 2.0998852 5.657506	1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-6-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,3-diazabicyclo[2.2.0]hex-4-en-2-one is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an azabicycloalkane, an aminopyrimidine and a pyrimidone.
124202352	-10.2789 63.028477 20.187172 -12.461299 -5.634667 -117.06302 2.5916665 0.32419473 59.433422 20.19988 0.48145753 -27.639286 -58.338512 35.953224 19.917786 -6.289064 31.40931 -37.805313 -145.14656 72.07743 -41.849895 -89.91455 -67.327484 -34.698833 -53.296066 23.568565 14.974381 42.5667 6.5443077 -36.339466 19.392433 -21.718508 11.17092 56.5098 102.01131 4.721192 -28.110867 65.577324 0.17727534 1.5863867 -69.24699 23.12297 -7.452266 -1.7954531 -26.433857 -5.077772 -8.146148 41.722164 -19.260315 118.09254 44.829926 -16.32357 51.356445 8.200869 76.09983 9.100918 -12.605647 62.846035 -22.421743 -17.644594 23.871212 -50.011204 15.186772 54.36246 -35.715786 -7.534745 37.281254 23.376991 -0.028748466 -35.74887 0.25980514 33.688618 -58.184418 22.001299 -0.0144309625 -29.84612 -89.33106 72.38603 0.7919041 27.2636 -61.382343 -44.682137 -22.00606 21.712368 36.48226 -23.766224 52.40444 22.285688 61.416965 -20.377207 -5.0221033 -13.237781 -8.769736 16.443813 -12.770654 -12.017562 42.56581 9.4132805 -2.1141655 -16.918814 61.616146 -6.3351936 -76.964935 -12.104846 53.90577 20.064585 -11.549382 14.841003 5.6423593 31.612537 -42.042427 23.91874 16.479893 -9.712332 92.36481 -51.800827 -34.49265 31.303074 62.486465 42.21199 47.30007 24.571592 -80.8336 -21.461864 36.86249 -110.85198 90.47045 60.959217 -73.84904 44.52914 3.8052015 22.257729 -75.308 89.563705 131.1423 18.03651 25.929335 -14.926742 98.985756 72.06975 -43.819283 -4.9692845 21.35471 31.16017 123.78168 -59.2324 -42.99851 97.064545 -68.40681 11.622375 46.83822 30.185608 -55.267525 20.683716 0.9141424 41.740513 114.77573 66.697136 105.70603 -30.212524 -101.07275 -1.015636 -51.45172 -5.2687163 30.746216 -17.72474 164.09569 34.606224 -58.354702 2.1136653 42.78325 59.40813 48.29741 -22.71642 -21.188356 8.439063 88.455864 78.17857 -28.40855 -15.2703 -59.836845 1.4821196 -65.870285 6.6571274 18.663256 -11.177044 22.926907 -38.860855 30.227987 1.7061347 44.395473 40.544674 16.215176 32.911827 5.446515 43.91217 24.226053 12.247412 14.690335 6.9478445 0.9776565 -1.7950011 39.563675 79.89222 38.785477 -7.1839013 -9.331333 -3.180667 -1.3843795 45.907795 21.812405 -14.203903 -44.89063 -21.531237 -22.55928 46.845085 -15.609837 1.1857795 35.77206 -29.73941 -8.56748 -8.591152 -4.3419194 64.03819 -43.030952 -58.073597 -55.860035 26.679846 15.637116 31.249949 4.8346353 21.367428 11.998714 5.129963 -1.0054355 2.0185864 66.5968 4.4473658 -81.081825 -44.335644 -15.179472 -11.811061 -7.44982 -10.809067 61.845955 5.0569034 0.47534826 -38.645348 -16.798996 -10.649218 31.727716 20.181957 -33.19769 38.514793 37.142742 43.225765 7.915391 -90.03532 -30.92585 26.182281 -40.18083 -35.95751 20.284742 -4.5034785 20.992807 -27.294344 45.10285 23.309616 56.80252 -20.192312 5.629965 10.039425 -5.1633506 -0.7114192 95.2146 90.242645 -11.36482 -44.544685 33.52239 34.78966 5.369081 -17.625032 12.509218 4.591558 62.404655 -50.446934 -43.546875 -16.663988 68.43718 13.925373 31.730919 -46.90689 110.29048 -20.768364 17.840153 -94.48702 -18.748646 -30.0292 51.849186 29.098099	Alpha-D-Glc-(1->4)-alpha-D-GalNAc-(1->2)-alpha-DD-Hep-(1->6)-alpha-D-GlcNGly-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a tetradecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 7, 14 and 21 lipopolysaccharide (LPS) core region.
21579665	-4.9543953 1.9497087 -2.041195 -1.4209139 -0.59630483 -7.8404694 -6.653884 -0.024280429 0.9679057 0.6182452 11.123053 -10.729935 -0.1904992 17.402374 9.109526 0.37662452 7.161952 -0.041488472 -15.924986 7.9091387 -2.8107686 -5.975592 2.3125803 -5.0633197 0.38006538 -1.6425564 -2.393458 11.440102 -2.9969618 -1.9370964 1.8547994 -1.9349824 5.970784 5.9090424 1.9158683 5.6566544 -0.26633507 1.8564398 2.7154686 -3.045186 0.24975967 3.256873 -3.9978082 -9.461422 5.002457 -5.814432 9.714958 -7.707457 4.944494 8.18999 6.9628296 -2.1628504 4.1873283 5.8028927 -0.6725424 3.5534687 -7.265991 -4.5346417 -5.649381 -3.6427739 -4.385628 -4.1816764 -4.0087757 4.2192545 0.7389613 -3.9994373 2.4000301 2.6414819 0.10740176 6.5777035 4.088359 -3.3878572 -0.79588807 2.1551445 -3.3050282 -4.353377 -9.612707 14.256577 9.429547 9.613753 -1.674729 -6.6275706 -0.59650534 -0.23169205 1.9951628 -1.1780283 -3.2966635 -4.650155 13.598293 -4.037002 -3.549191 -7.002462 1.4836684 -0.7391456 4.2266846 2.9134948 3.0369287 0.85275006 -2.098412 -0.60347784 0.49383473 -9.992301 -8.728617 -3.7267413 4.7833147 3.7936168 0.085544705 -7.24922 3.4780593 -0.698551 -5.911514 -1.7473477 -5.0366693 -0.13641289 8.835876 -3.5975041 0.27060413 -2.5064192 3.412146 6.256069 6.1482334 0.995135 -4.8756742 -2.4157732 9.260357 -8.659662 7.0776014 5.0790052 -8.558374 2.9999747 3.075932 2.2545288 -10.275139 2.8120494 12.43475 6.3851027 -1.7327312 -2.9972503 4.421334 9.681899 -4.929669 -3.714492 -4.221019 5.8511353 11.854461 -7.7528176 -1.6521149 0.68250793 -6.8439574 0.4929465 9.262355 -2.627056 -17.34584 4.2403483 -5.2875605 5.077302 7.6926823 1.4412326 1.2570143 -9.08319 -6.190161 1.811704 -1.9922119 -3.7949069 13.260824 -5.4642386 13.013725 8.511809 -3.874487 -4.7876453 2.4374967 4.101272 6.4353604 -2.769731 2.3359208 -1.2083731 5.601792 2.5835292 -5.048966 2.4561305 4.602557 -2.185913 -8.910847 -4.3996167 4.782659 -4.2658615 -7.5649543 5.1853876 1.1470678 2.5779114 3.2375872 -1.6575041 1.8479531 -0.08430681 -6.844293 -0.42048848 3.1518428 -4.535168 -1.2256283 -2.1974626 2.4919493 -7.52446 3.0715587 3.9511123 -0.4831874 -0.98275244 -2.0403507 -1.1067979 5.101637 2.7983727 -4.20584 6.3320265 -0.19815804 -0.90060854 3.934493 1.7487067 -1.0412087 7.9437394 -0.76042545 -3.4272072 3.4759283 -9.830712 -5.3819838 -0.8454568 -7.2785892 -2.684794 10.07245 -3.5693014 2.2141154 -6.0173 5.5787973 10.7390585 1.1904068 -2.6963255 -3.7144778 0.39546368 -2.5638242 0.32401577 -1.2835178 -3.2489789 0.29694888 -6.843958 -5.419772 -1.5027261 3.48314 -1.3298931 5.196061 -1.03318 -2.1706884 1.8449441 -1.2146891 5.7979846 7.143496 0.08480511 -4.3109994 -1.9058149 1.9845986 -7.835884 2.201047 -6.276712 -1.0603417 -6.5545435 -5.6733212 5.782974 -7.1116242 0.36164644 -2.444681 1.6598392 0.8050939 6.151867 5.8899665 -4.9421096 0.33245844 11.828497 11.3397255 -2.0353887 7.024299 5.793688 4.6231823 -1.7526037 -12.319557 -7.461476 -9.553106 8.519742 8.393205 -6.121994 5.212597 0.13525206 7.8829427 1.1685654 1.068477 0.81485665 9.809639 -3.7691994 2.978218 -4.5610094 0.26458573 -2.237584 2.9273064 6.1523438	5,6,3'-trihydroxy-7,8,4'-trimethoxyflavone is a trihydroxyflavone that is 5,6,3'-trihydroxyflavone further substituted by methoxy groups at positions 7, 8 and 4'. Isolated from Crinum latifolium, it exhibits inhibitory effect on the tube-like formation of human umbilical vein endothelial cells (HUVECs). It has a role as a metabolite. It is a trimethoxyflavone and a trihydroxyflavone.
91972220	-1.5666838 8.984836 2.9697292 0.17549472 1.1684952 -19.811045 3.3714068 1.5912912 11.217692 5.106416 1.303672 -5.6306434 -7.762941 6.067409 4.1549296 -2.4731944 5.142903 -7.241123 -22.84892 11.610075 -6.445402 -15.289575 -12.184307 -4.730649 -9.5004635 2.411862 2.4180996 6.295636 0.7841454 -6.1718283 1.4161774 -0.7857918 3.6170306 8.5716505 15.826577 1.2081959 -3.5095575 9.876767 2.171199 -0.49126196 -10.493644 5.1662908 -2.4370666 -0.30023217 -5.3622003 0.75180274 0.7783821 5.256935 -1.6110233 17.022629 8.411438 -2.835717 9.417953 2.9725404 15.282619 -0.8677456 -3.731664 8.145924 -4.8038583 -3.7075229 5.281078 -7.384481 3.1830397 7.3810363 -6.025363 1.0038002 4.058431 3.391834 0.6489984 -5.8006144 1.1738366 5.167176 -11.636239 4.7290196 0.8342389 -4.7203374 -16.264156 10.171965 -0.46044213 2.2252936 -7.9143233 -7.4481196 -5.394699 2.208866 3.372443 -2.2614934 10.047911 2.7401495 8.330874 -3.200345 -2.085294 -0.38175738 0.94636714 3.453155 -2.7100744 -3.1856759 10.895329 1.310359 1.4023628 -3.354525 9.939086 0.963372 -13.912419 -1.3211102 6.914796 1.893148 -0.58659476 1.2299292 3.1448426 6.2105837 -8.081812 4.1124787 2.358411 -1.3094575 13.469557 -8.368893 -3.7051544 3.9017692 9.510483 7.4526258 9.084036 2.7755637 -13.5718155 -2.9192405 6.364029 -16.92158 16.089993 8.955432 -10.597101 9.106831 1.2486196 5.4193234 -12.728082 15.802516 21.08706 2.9877138 6.906145 -2.8571153 16.25338 12.909931 -5.6289215 -0.1000643 2.6578126 5.0930433 21.135025 -8.591604 -6.961105 16.581526 -12.565108 2.6361504 9.474568 3.6380825 -11.669293 3.2327516 -0.1426526 6.020979 17.92295 10.656484 18.904383 -4.9719563 -16.785143 1.1568085 -10.782587 -0.8186008 5.289297 -3.9465685 26.409414 6.875652 -11.337021 -0.7424178 8.226314 11.322468 9.177014 -2.2839715 -3.2612398 -0.0040077865 14.516894 11.808901 -1.0999733 -0.78954124 -9.367916 1.5492308 -9.295595 -0.04262159 2.6408985 -2.5590718 3.7522268 -7.830174 2.868902 -1.6758137 6.9866533 6.1108713 3.681598 4.361025 0.4792655 7.8335953 2.9330444 0.71873254 -0.33671713 1.3462148 -1.9449611 -2.7703152 6.6625805 12.062106 5.467929 0.40231085 -1.3257816 0.72761184 1.1937705 8.771745 2.881584 -1.8309746 -6.7555394 -2.652605 -4.3904853 7.7005467 -2.903684 1.6886984 7.0895853 -4.989799 -3.5090244 -1.3346694 -1.466869 9.541021 -4.006979 -9.738448 -9.061814 3.1486156 3.1619697 3.5842466 0.20124637 3.2824912 0.97886914 2.312218 -3.1078968 0.72458756 10.233199 -1.8292173 -11.938118 -5.959716 -2.6543531 -0.63992524 -0.9536331 -2.4473097 8.843358 1.3401172 0.37763706 -6.8232517 -1.5609096 -2.2299948 3.6430955 3.2214046 -5.2663703 5.0992446 5.0737405 8.266151 -0.45516777 -14.420572 -5.9258533 3.6360765 -6.2795186 -5.818712 1.8854511 -1.0245124 2.7811708 -3.8996909 7.241485 3.9454334 8.333624 -2.887183 1.0622087 1.8487405 2.9001124 -1.8065009 14.352882 13.793033 -2.1789417 -8.911791 6.1858416 6.0205765 1.7899089 -3.7109542 0.43834645 0.036589384 8.515643 -9.961314 -3.654996 -3.9707294 10.471244 2.1848848 5.2568736 -7.5607953 15.146109 -2.2119668 3.5416312 -13.439901 -3.7970376 -1.765363 8.385731 5.060125	Beta-D-Galp6P-(1->4)-beta-D-GlcpNAc is a disaccharide phosphate that is N-acetylbeta-D-glucosamine having a 6-O-phospho-beta-D-galactosyl residue attached at O-4. It is an amino disaccharide, a disaccharide phosphate and a glucosamine oligosaccharide.
52922655	7.538658 12.918916 4.942623 -12.65303 5.478306 -11.564947 -7.5838137 9.35837 -11.9967165 9.761683 19.176044 -14.680977 5.8337708 0.33301926 -0.5181887 -9.581871 0.66346306 12.222583 -23.967865 1.4884138 -8.037181 -7.8938985 0.12403515 -21.325796 -10.323929 13.865812 -0.054392807 21.673267 -12.282744 -14.313858 0.5070903 -11.535817 -5.585312 10.256866 19.93274 13.681414 -6.513966 28.637636 -2.347655 12.649773 -3.9893525 -16.848204 -4.795345 -7.536663 -21.872595 3.027388 0.097643755 4.1113887 -2.6161761 8.469503 18.650223 6.430047 14.937199 9.064188 11.944946 -15.702877 1.0989213 -2.3721375 -2.386088 -9.16681 -1.4182727 -21.70723 2.8454096 25.426754 9.298008 3.663026 1.8631207 -4.0772033 11.555286 -9.959336 1.5182933 -1.383892 -11.693459 11.106695 -2.7686217 5.0367937 -9.069634 14.198358 5.511665 6.8602214 -11.514783 -1.5846949 1.0961813 15.300942 3.203563 -0.71465605 7.4993763 6.8844867 25.651451 -13.468863 2.5193193 10.474293 15.378457 -4.5804944 -3.9259038 -0.3812133 7.426516 -0.68770397 11.709805 13.176564 11.729643 8.35186 -9.130669 -1.5641088 -21.794079 9.205429 3.0316248 -3.1280856 9.700433 21.450682 -12.099662 6.11532 -21.513248 -4.9888487 4.959602 7.016692 -8.277732 9.319957 13.048927 17.243996 27.655481 3.5128403 -9.673409 0.21198098 12.172545 -40.05415 21.095028 27.801708 0.043797046 19.981716 22.694744 -15.496075 -10.340715 9.311006 16.828072 -3.2182946 10.08134 4.800996 28.372515 4.674126 -11.97205 2.3559813 1.3973798 8.939735 24.647665 -31.854538 -6.4352407 25.07094 -18.635294 1.4398248 6.239317 0.023114055 -20.459074 4.17951 -9.853976 8.92149 8.335112 23.020428 33.151386 -4.429543 -21.604204 9.708159 -11.971176 -14.73616 19.068832 -0.20964114 10.666377 21.895786 -11.1570015 15.753872 11.702557 20.833641 -1.5174481 5.0654798 -3.783321 -0.3535908 32.284885 9.208729 -20.115953 -22.070616 2.386191 5.1547394 -10.726287 -2.7801948 15.244768 8.073195 -7.5630994 2.1571634 8.881347 15.758668 7.470526 28.887735 -2.150654 -3.310413 0.82804763 3.4946282 5.8485727 13.133275 8.83184 4.8330293 -13.104485 -1.4922227 6.8022423 5.3051286 8.044015 -10.396722 1.8294826 -2.7357001 3.8411875 2.817952 -10.697044 -1.0567349 9.939235 -18.277327 -0.52119887 -1.5610199 -7.5466723 -3.7657905 20.927933 -6.7435093 -7.92177 15.17999 -12.826374 8.1596775 -35.96384 3.37116 -13.527064 -1.1149117 -9.683316 12.144959 7.4738107 7.3307714 -8.807529 -13.21436 5.6111145 1.8754348 25.36379 -2.93391 -13.548656 -3.149146 -2.3065662 -2.9207008 7.2070613 -7.472925 6.2079387 6.831331 1.610429 -1.8504784 -6.1427283 18.449234 11.978867 2.418213 -0.29359496 1.8057014 5.11496 -6.077915 13.90199 -13.730174 -14.526235 -10.503972 8.026702 -11.4796715 -2.7333858 -11.396839 15.355282 0.43277958 4.415241 -11.7912035 16.087587 -7.1754193 -11.411899 -5.010071 6.0094953 4.217699 4.1539645 26.054197 -6.030116 -8.999283 15.369992 -9.025845 -8.331934 -0.027721986 -9.911894 -1.492877 17.217258 10.573543 6.325899 -7.9424443 12.05245 10.329906 17.297586 6.6209774 13.058351 -3.8176756 12.030353 -12.48816 4.369861 4.214017 6.9661407 10.424798	1-octadecanoyl-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:3 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. It is a phosphatidylcholine 36:3 and a gamma-linolenic acid. It derives from an octadecanoic acid.
92449689	0.89489305 1.1680663 -2.2422545 -8.388744 -5.147215 -0.042452723 -3.9350076 5.400417 -2.1415555 9.247433 7.545117 -7.1574087 2.750266 3.9306965 3.8717496 -10.068283 8.242728 0.7240046 -15.612009 -7.6816144 1.3815988 -11.786178 -6.3503566 -6.8970523 -5.5344086 3.5507743 3.018013 20.11172 -4.9407415 -10.996492 -0.32786882 -2.2252994 1.0563926 3.9045682 12.437186 3.7773178 -3.0223126 6.9376054 -2.4323058 -1.6156248 4.8731294 -1.7907155 4.225511 -10.188399 -10.076984 2.3410952 -2.1142197 3.3382914 0.43678343 7.5682373 5.804442 -5.1357865 11.77949 8.764946 4.8240395 1.2494719 -4.3818583 -0.33404532 -0.8707559 -6.10921 9.312449 -9.07331 0.4438121 14.896507 -4.085546 -0.2261504 5.9556746 0.2614595 8.937441 -2.770218 1.2363102 2.5626512 -13.929078 1.4106734 0.21508369 -0.2764208 -4.5073586 6.626708 4.7969933 -2.4618046 -5.906689 1.0050596 -2.9916697 7.059111 2.4543598 0.05954808 2.5689237 -4.3110323 9.936063 -4.1751647 0.88074446 4.548996 9.742128 -0.8528344 0.3685252 2.245029 5.3801155 3.4793944 2.8123245 -2.7657413 2.8450487 -5.373637 -8.701008 -3.7422829 -2.2719033 8.529464 -0.96022904 -3.988099 5.4558587 6.8370967 -4.956743 5.563129 -11.57601 -3.5386631 -0.051046543 -4.9556093 -4.2530766 1.8040485 6.1301074 16.761045 10.16881 2.9400084 8.081874 4.531359 4.4388313 -20.556074 11.694912 8.559143 -2.8613057 12.661983 6.9506006 -3.1657689 -10.3380165 8.549191 12.957404 -1.7054397 0.09803017 5.821362 20.446793 11.68189 -8.636384 -1.0705793 -2.8691306 7.9492555 5.9897604 -25.13947 -6.0214324 5.09477 -15.564665 -0.37727362 -7.6955376 -1.204498 -17.489359 7.241063 4.675564 -3.435082 7.5658364 14.091773 19.513653 -9.222169 -16.311474 4.3278 -2.9982677 -12.080485 1.8509818 1.8658671 5.4996557 12.9827795 -10.797085 2.2185884 5.833368 12.787292 -2.1488342 4.518669 -9.488245 -4.3612785 10.200248 11.640089 -6.0358152 -7.519613 -1.7985811 1.234475 -10.275887 -1.12889 9.706478 5.034637 -7.895409 3.5396996 3.1026378 4.564576 1.3212941 14.473208 2.1890063 -3.39045 5.1260033 0.4756012 9.309724 2.1276495 4.130122 6.0295506 -1.717155 1.6535345 5.227494 10.088227 -2.564466 -3.9534605 5.2043552 -3.875907 2.9964957 0.47448912 -6.5584283 3.4545224 -0.28205666 -15.2736635 5.2524257 -3.9858966 2.810108 -1.7904749 8.091805 -1.6162994 1.6889588 6.5396595 -9.449827 5.899684 -15.35753 4.798304 -4.4585943 3.7969303 0.295514 6.088948 1.8459237 2.2852962 -3.4711475 -7.2472305 3.1241581 0.34026983 7.969722 -5.1888537 -7.1163354 -13.036538 -1.9596835 5.240046 -3.8910754 -2.3544464 -3.1510096 2.583658 0.30440807 1.0357206 -5.9791484 6.0747895 4.4924374 -0.9515656 -2.1414938 2.4509792 2.7393842 -0.30634767 8.1341505 -6.639408 -5.2184777 -5.031666 -3.4705088 -10.626567 -4.7253366 2.1736274 1.3299425 5.541879 3.6451766 1.5796617 6.5142393 -4.0694833 -4.4332814 -4.8109765 3.8732247 4.9622054 3.3383183 9.060667 -0.9574015 3.020274 3.2895927 -1.0729634 -13.677767 9.447821 -5.0662866 -0.094953 7.902571 -2.215342 -7.299677 -1.0627627 16.191465 10.800601 11.279925 2.5149643 11.795943 3.4264827 -2.3267298 -11.65657 5.070068 3.5494788 3.4923496 5.5160413	(3S,22S)-2,3:22,23-diepoxy-2,3,22,23-tetrahydrosqualene is a squalene triterpenoid obtained by epoxidation accross the 2,3- and 22,23-double bonds of squalene. It has a role as a plant metabolite. It is an epoxide and a squalene triterpenoid.
9916275	-0.17980444 5.812718 -3.2111573 -3.5484636 3.5264082 -12.208862 -11.714535 7.006611 -8.192792 8.234282 16.69685 -14.787923 -0.5323913 12.106935 10.712511 -10.739101 1.5942934 0.93595797 -17.76634 6.2370796 -12.839828 -6.623179 1.9623239 -9.107509 1.7208035 0.035350624 -4.020189 8.273043 -8.179052 -10.824326 -3.8765187 -2.8127859 -1.0812869 9.220643 1.200969 8.324116 -2.3448436 9.984212 2.2094455 -1.2530544 -2.62097 -2.8689911 -0.14633693 -7.302094 -0.88280636 0.6190313 15.399765 -8.676343 -3.300351 9.420451 12.4492655 1.4348856 10.234543 11.226476 -2.2755752 2.9283566 -7.6279454 -7.1927047 -9.317348 -2.0386112 2.3185902 -4.3543143 -2.5925956 1.4801555 -2.9029279 4.202124 4.132188 1.8037457 -2.2994592 6.4078836 4.162999 -8.654657 -3.0990443 1.3597722 -5.5130377 -5.839279 -7.3764377 14.451993 17.903696 11.769182 5.2772794 -6.1210704 -1.3571382 4.067333 0.955303 -0.99417233 -1.629339 1.8605345 14.223855 -2.3284214 1.2036557 -6.477042 -6.4000444 -1.5280355 1.4234729 4.3412485 8.610386 -2.1642895 -3.4814038 6.126206 -9.141956 -7.035956 -10.144727 2.1095963 1.6138476 2.841508 0.762087 -7.288173 4.390127 4.0101304 -17.45563 0.013190135 -6.103055 -6.1338806 8.864356 1.5817208 1.7485955 2.9235635 0.6967409 16.419147 13.0798435 -3.5516095 -8.410342 -8.331094 15.309989 -10.553765 11.856097 7.164729 0.5329895 7.8679786 10.234741 -4.3292403 -10.460482 5.874881 10.257451 7.0254335 3.2856405 -10.500292 4.190095 9.379705 -9.527657 -1.4339755 -2.2889388 2.459724 17.364029 -5.9934554 -4.041246 5.0764036 -7.33729 -0.6003072 13.973743 -12.416531 -15.302137 0.4512831 -5.2013755 -2.3786597 6.4806404 -0.31616387 2.2932296 -6.745308 -0.52780753 0.021272324 -11.158357 -0.14793159 15.293819 -4.2647533 13.479713 8.373745 -8.9646845 -3.2906406 8.537098 5.059712 9.119493 -0.37008822 3.8577492 -1.6631253 14.856699 6.101937 -9.031373 -0.025123715 7.5690694 7.1204834 -11.3427 -4.1645474 4.175384 2.836444 -12.365577 11.359633 1.120781 0.4307923 9.488617 4.379221 0.55744123 3.9796653 -8.493552 -9.482999 7.33156 0.61067283 -3.0257995 -0.92766416 0.22921088 -20.360317 5.069575 8.204059 0.3553874 3.3851295 0.16499361 -2.7031538 8.4283695 8.325163 -10.2653055 14.117338 5.1930475 3.8607903 9.935731 1.8150544 -0.15634386 2.720343 -5.49236 -5.590393 -1.5072848 -13.77354 -12.8906 -3.542853 -9.131645 -3.0918374 13.588386 -4.9530497 9.854779 -7.175503 6.320237 18.160261 4.7048726 -4.508449 -1.241734 1.956452 -0.05705595 1.2371125 0.9619788 -2.7012305 2.804459 -9.81444 -5.7774043 2.045096 -3.6312146 -3.349066 15.133872 -2.413964 -9.69654 3.5435967 1.8627332 10.140908 12.181191 -1.289501 -8.91134 -3.6667404 5.7951875 -3.3426247 1.1536291 -15.291409 5.6344914 -6.0914636 -5.755271 7.595464 -6.061173 -1.0147363 -2.4774985 2.7664695 4.687286 12.622585 5.8757105 -6.028082 4.541248 18.560175 19.56561 -6.4570284 5.9429016 7.2594995 8.656864 -4.8881845 -14.517593 -11.106736 -6.7616076 15.023996 14.761668 -4.5941744 11.815775 -5.2663126 11.2334795 3.070044 9.287834 2.5728054 12.809769 -6.120949 6.3212376 -7.850359 1.753727 4.2123294 6.145284 6.510192	Lissamine rhodamine is an organic sodium salt having 4-[3,6-bis(diethylamino)xanthenium-9-yl]benzene-1,3-disulfonate as the counterion. It has a role as a fluorochrome, a histological dye and a fluorescent probe. It contains a lissamine rhodamine anion.
71296151	2.0023081 7.3916802 -2.67575 -3.3456771 3.5261555 -9.7399645 -10.949061 7.0915756 -7.551668 7.6145515 13.993962 -11.189652 0.9222935 14.676248 7.925706 -9.785262 4.6415544 2.3542418 -12.421527 5.1211348 -6.8538675 -3.4960973 -3.737283 -7.674326 -0.26857474 0.57486176 0.42873526 11.115648 -6.8184605 -10.390351 -4.2824965 -3.713457 0.21397206 3.9646864 3.4116352 6.4282837 3.5246918 5.1288815 -2.5463119 -0.8504877 -2.7899034 -0.104434334 8.059721 -2.7694497 -7.0014696 1.9101955 9.563306 -5.131629 -1.3667247 -1.997224 7.8340545 0.20159945 6.0989356 5.2938533 -7.2697496 -0.9179286 -7.0436764 -3.880704 -5.353122 -3.1612175 3.971305 0.75583863 -3.7879102 2.5283682 -2.9265847 3.514952 -2.5427744 0.037296426 -3.324056 -1.2927871 2.938528 -2.3810613 -3.4337497 -1.3650603 -1.6741095 -4.002652 -6.728929 11.363598 9.467702 12.204613 6.615897 -3.9315124 -1.1630101 6.077666 -4.3606873 0.24869776 -3.091896 -3.783385 10.732019 -2.6983848 -0.24551514 -6.3761506 1.0128888 -0.59188133 0.42749435 4.5008016 1.0904753 0.20969436 -10.76969 3.982372 -5.776819 -4.5898776 -7.022747 2.7413125 -1.0219705 5.202677 1.2052729 -7.1838217 4.485697 4.225754 -7.7642875 -0.593788 -8.422466 -10.125929 7.5710573 -1.2595026 2.8851418 2.218059 0.15823454 16.076025 8.6700325 -3.1020246 -4.203958 0.40016508 12.145997 -14.902653 9.804827 5.282169 3.0262623 6.160752 8.30206 -4.5161242 -7.797207 1.9613547 9.271969 3.2533844 0.88100266 -7.2970386 4.084257 9.254752 -6.066193 3.6534863 5.625962 3.1766403 15.481986 -7.415334 -8.125564 6.417494 -5.7142196 -0.98467433 11.301438 -11.16614 -13.009323 0.47101206 -1.4698695 -3.302093 -1.0406392 1.4550788 7.727743 -7.7086334 0.25616938 3.329287 -7.75813 -2.7979116 6.8960733 -1.1161536 11.716515 6.0088325 -4.8868575 -2.6577013 3.788609 4.0965476 6.3640914 1.4974225 2.4355316 -0.68718874 7.650154 1.9264755 -8.810492 -0.88761866 9.019311 3.6069963 -9.323704 -7.118895 4.9404454 1.1274828 -12.442245 5.1921616 -3.5275311 0.5475997 15.13943 3.4874024 0.37825084 -1.9631472 -2.5557415 -2.153679 6.4493685 0.02381764 0.92073137 0.53134286 4.333457 -13.631088 3.5039074 4.005445 2.498295 4.1596045 3.0278792 -7.426703 10.139941 2.3562207 -3.714728 9.698697 2.8602586 1.1931255 6.954249 -1.0570656 -0.15410142 -0.9902062 -2.7540383 -4.148387 3.4214556 -7.725151 -10.334879 -5.078712 -7.675943 -2.3010635 3.8629303 -3.147074 4.971756 -0.35718176 3.471597 12.271774 4.9976864 -2.3096333 -1.3448856 -3.8411334 -1.1424894 -1.8620514 -3.3664238 -5.792103 -1.4947416 -9.762917 -7.4012127 -0.030272933 -3.1522954 2.8773468 8.15111 1.0849388 -7.2931275 3.964066 3.6198606 12.097255 7.001807 -3.2896154 -5.4023304 -2.1019936 6.078887 -2.648711 -3.5631387 -13.070141 2.2705429 -5.968401 -9.128476 3.3838162 -6.23624 -1.2126691 0.89408976 4.1569448 3.6345448 5.2148156 3.112446 -5.4712586 3.2816265 16.111803 8.982542 -0.6976819 3.588582 10.110944 1.3895881 -5.247967 -11.656326 -5.05795 -7.5234017 7.8969173 8.202845 -2.0227535 6.1838565 0.020400278 9.026093 4.1938906 7.799875 3.4852345 10.114772 -1.8069508 4.170112 -5.182046 0.015990347 4.2012057 5.728354 5.3655977	Dimethylindole red is a fluorogenic cyanine dye in which N-(3-sulfopropyl)quinolinium is linked to a 1,3,3-trimethyldihydroindole via a propan-1-yl-3-ylidene chain to form a conjugated system. It has a role as a fluorescent dye. It is a quaternary ammonium salt, a cyanine dye and a zwitterion.
49852435	1.074929 12.687659 2.106876 0.8534284 2.3713753 -21.1575 1.459396 6.1591616 13.073694 3.1390507 4.0005918 -7.6832094 -7.953323 13.668711 3.3151472 -3.7723117 4.6592617 -3.0965214 -25.200079 11.877327 -10.8133 -14.85411 -12.207738 -4.6915503 -11.048437 1.7032354 -1.1078043 8.173301 -1.3731321 -8.968795 -0.5087751 -1.5520474 3.4969537 8.580957 17.960367 1.9360094 0.7134695 8.769887 -1.0285552 -1.6696991 -10.064863 5.0300264 -1.8929117 -4.1859255 -7.4471865 0.7375047 3.2183232 2.9777403 -0.546342 10.31113 13.592168 -3.6100438 8.556832 2.7401662 13.757363 -3.434644 -4.269216 0.58561444 -8.183663 -2.395142 3.6258993 -5.1357026 3.0037332 5.9392056 -4.935151 1.6017816 3.7506566 4.9245143 3.2557757 -6.7464952 2.419127 5.5639205 -11.828388 5.3410206 -0.28552964 -3.5239546 -16.718277 10.913097 1.6023563 4.5593824 -6.462679 -10.119839 -1.9083946 2.0083406 0.06231384 -1.8523027 12.1235695 4.8947287 8.152769 -5.932113 -2.49456 -1.9338369 2.2502327 1.6194398 -5.892671 -0.91340303 10.71338 0.40363815 3.257127 -2.6587584 6.9003177 2.2977648 -14.002743 -1.1298048 7.1001544 0.73566407 2.6323404 -2.1948829 2.5219643 9.435762 -10.403572 -0.848585 0.060406983 -1.6464083 16.11382 -4.325519 -1.7252569 -0.44509614 11.85988 7.0092 12.382648 -0.23949175 -17.974821 -3.2498899 7.6926074 -19.014105 19.280365 10.562004 -5.978323 12.548529 3.3611026 3.2621408 -14.190932 14.019688 23.676847 3.867774 10.451638 -0.9587344 14.821227 15.30837 -1.7297717 -2.6969216 2.588478 5.8243284 22.992094 -5.906999 -4.2720585 19.25995 -13.354732 1.2835431 12.12819 3.8806372 -17.809862 -0.47286543 -0.6031562 5.4890056 17.12857 10.562478 15.264101 -7.381308 -12.279629 2.8653347 -14.70348 -2.9375591 5.820878 -7.8751097 26.894539 7.0762043 -12.954872 -2.2504017 8.867311 10.595208 8.7150955 -4.959184 -1.7787416 -2.4129665 14.018204 7.9194503 4.2559237 2.7570028 -7.503915 1.8148187 -9.273386 -2.2742457 3.1062973 -5.787862 1.4580092 -5.297453 1.8171788 -4.510643 9.476847 7.224102 3.7595155 2.6851857 -3.656137 6.003337 3.5499463 -2.626946 -4.1342144 0.30068994 -4.116217 -6.0115237 6.9565043 13.797944 7.7605796 4.7236366 -0.6511681 -2.263954 5.461913 9.894745 3.3327687 -1.2962053 -6.500329 1.4649928 -4.7353263 6.220135 -0.1672891 4.146829 6.2265997 -5.010965 -4.035348 -8.926785 -3.2047608 4.7808933 -5.6548157 -11.213869 -7.392324 -2.4422898 3.7307408 -2.2966838 0.5570075 6.171405 2.553868 2.205873 -4.249177 -2.2503626 12.258724 -1.8991015 -8.449822 -5.6457906 0.4178738 -5.4082656 -5.314123 -3.4602451 9.799437 0.29892367 3.2287362 -4.7936826 -1.158315 -3.137851 6.820138 5.2328696 -1.0615981 4.3913035 4.108618 10.65722 -0.41980657 -14.960031 -6.0183406 2.429388 -5.5469317 -2.7589827 -0.39669916 -0.11008609 1.8123771 -4.3569484 4.0960593 2.2959883 5.8535476 -1.3821297 1.8635048 2.2057297 4.3599334 -2.5077255 15.934739 11.677259 1.8182259 -9.296137 3.1853156 5.5479035 2.5020826 -8.4170265 -4.968857 0.7376096 8.663161 -9.5198 -4.4648085 -8.192262 9.241296 1.4506019 3.185571 -4.0948973 16.41869 -5.6636677 3.6787844 -10.718013 -5.484886 -1.336294 5.0230503 6.1675797	UDP-rhamnose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the phosphate OH groups of UDP-rhamnose. It is a conjugate acid of an UDP-rhamnose.
146672233	-0.778665 3.9281893 -2.6063163 -1.6606603 -2.2579672 -5.759714 -3.8650026 1.7463185 1.8378713 1.7660303 5.677406 -5.9637046 -1.5407457 9.807236 4.161454 -1.7946618 7.8337855 -0.09483336 -12.048848 3.370652 -2.1588814 -7.57949 -1.992566 -2.2438102 -0.82787466 -0.79162383 -0.5756352 7.531158 -0.3739729 -3.349854 0.74185115 -1.7545341 3.4193153 4.1423416 4.185936 1.841081 0.670806 2.6316686 -0.2425384 -2.1244335 -2.600622 1.91271 1.6752927 -6.632558 0.1616188 -2.74406 4.6750507 -2.169458 0.701757 5.8138003 6.2939615 -1.0031629 3.3483307 3.6092706 -0.7054565 3.9748638 -4.8220296 -2.0247464 -2.807947 -1.0994097 0.9456769 -2.6744897 -2.6221018 4.0600104 -1.8919548 -0.6080358 3.271383 5.229918 -0.28172958 1.1889522 -0.4823738 -1.2611246 -2.9482358 0.77456623 0.4490067 -3.7472723 -4.9449797 10.763207 6.1396823 6.156259 -0.27979752 -3.63935 0.96308947 2.2627645 0.6712518 -2.6301327 1.3368412 -3.1308293 8.529555 -4.3137116 0.628748 -3.9382694 -2.1690376 -0.49259955 -1.1640818 1.7510974 2.0306666 2.2615206 -3.5412111 -1.3308659 0.36351073 -7.6948323 -7.4351034 -0.83541167 6.958637 3.3044584 0.3523845 -4.1020107 0.7934815 -0.0593251 -5.0541697 0.84324366 -0.01578945 -1.2620002 8.066739 -4.371398 -0.19693644 -1.9112701 4.3417234 7.0265045 2.9067488 1.1351718 -5.25147 -3.2450569 7.036921 -8.117449 6.076273 3.7033074 -4.5550466 4.369963 2.0573862 1.8132647 -7.0312214 2.7471738 11.648304 5.23542 0.636325 -2.0577402 3.3955233 8.915652 -1.9283118 -2.329642 -1.5845567 4.8757086 8.116427 -3.497986 -2.5711095 2.7878215 -5.804503 -2.6546726 5.3261495 -2.0754392 -11.981219 2.802088 -2.8966365 0.13770376 6.0928226 1.1611965 0.8953202 -7.1479826 -3.2800035 1.3902249 -2.0718982 -3.5216632 4.322806 -1.5539447 12.555963 4.803372 -4.9903693 -5.420302 0.27789164 4.907418 5.583525 -1.7021765 -1.3201402 -1.8879261 2.9332676 1.6162286 -2.961617 4.2227807 0.6175773 -1.2550204 -9.237362 -1.9475777 2.1546896 -1.0448136 -5.1218033 3.6182683 1.2748847 0.2167175 4.576135 0.6117952 0.55856353 0.052719846 -2.8403966 -0.9173136 4.869884 -1.5318035 -1.4280264 0.34158176 1.0045831 -6.145591 0.99409246 5.921934 0.80186266 0.17628153 1.4745512 -2.780763 3.9723032 2.5621305 -0.60270226 3.9173079 -0.4446879 -2.369689 2.2439997 2.0007873 -0.496888 3.316846 -1.738551 -1.9542949 1.7003547 -8.523737 -3.819684 -1.0273191 -3.5833974 -4.0131474 4.6674185 -2.0021586 2.8853014 -3.0274997 4.505614 6.391593 3.2416387 -0.19972032 -3.4261513 -0.74119097 -0.38693994 0.9939269 -2.7359695 -4.7198186 -1.0481389 -5.8497777 -7.581973 0.7586462 1.4969496 -2.3195157 2.4515076 0.39742398 -3.7049384 -1.3562353 2.7703238 4.8055696 0.49195027 1.5487617 -2.480661 2.1373122 3.8434277 -5.5865555 0.87951493 -3.949725 -2.7039871 -4.027864 -3.1431656 3.59709 -5.9417048 -1.2536688 0.09221774 0.49558714 1.9981265 3.383141 4.794409 -3.5556216 -0.9653721 9.099416 8.311696 0.20959158 2.969931 4.5565333 0.3042068 -1.666374 -10.095671 -5.485681 -3.8543007 6.2246876 3.5382314 -4.7729864 -1.8865249 -0.16700381 8.213514 2.7298512 0.757095 -1.6735344 10.164195 0.10456233 0.56440824 -7.296321 3.4809742 -3.068014 2.2133899 4.737872	Agnestin B is a member of the class of xanthones that is agnestin A in which the double bond between positions 3 and 4 has been reduced and the carboxlic acid group at position 1 forms a single bond with the carbon atom at position 3 resulting in a cyclic ester. It has been isolated from the fungus Paecilomyces variotti. It has a role as a fungal metabolite. It is a member of phenols, a member of xanthones, a secondary alcohol, a gamma-lactone and an organic heterotetracyclic compound.
49852393	1.562247 2.7554991 -0.3212527 -0.2700851 -2.1896884 -4.770904 -2.9568896 0.53537035 -0.22892632 3.8109689 1.098066 -0.6986029 -0.29800963 0.6848099 0.83658004 -0.77199703 0.4118052 0.94237995 -1.5118604 2.6657214 -4.033691 -4.01439 -3.1950116 -2.372346 -0.7157625 1.5954424 0.47800484 2.178948 -0.3138495 -1.7103537 -0.9823658 -2.3844624 0.61233026 3.541988 3.7972069 0.74916935 -0.36430773 1.8307686 -0.47962475 2.006973 -2.2544985 0.018898465 3.56493 0.19082075 -0.10922754 -0.37386298 1.3129221 -1.0787563 -2.135402 1.3900344 5.5937624 -1.9118168 3.6519995 0.73025644 1.4601802 0.91678196 0.05272156 -1.1487744 -2.3464906 0.11933978 2.073341 -1.315617 -2.2610068 1.9043888 -1.8971668 -0.19821638 0.34393686 3.3210878 -0.33716196 -1.0030442 0.45531836 3.4491956 -2.458385 -2.4402914 -0.2794746 -2.641584 -2.1405315 1.325937 0.7276482 2.0187237 -1.2693416 -3.2405014 0.75683427 1.5537994 1.4952018 -2.966554 1.1520792 -0.016510978 1.4660586 -0.82723355 0.7696913 0.9613738 -0.54177034 1.5469611 -3.5364764 1.0418226 -0.61184055 -0.30169582 -2.3836985 -2.969781 1.0800761 -2.8333817 -3.6155677 -0.8213595 3.53382 -1.0191618 -0.37619138 -2.8771365 -1.4645551 0.977357 -1.3795347 -1.6987114 -0.5973448 0.39256856 4.7253375 -1.698445 1.2753669 -0.5368993 3.5127635 0.7635593 2.8731558 -1.7514935 -2.811518 -1.4728413 2.699202 -4.033131 5.556449 1.724127 -1.1742945 1.2022729 2.8990767 2.3608375 -3.2612555 1.1803045 4.800987 2.0782251 3.2738633 1.1147398 2.7456646 3.042484 1.2250655 -1.408381 0.21419969 2.9634645 3.335219 -0.7101393 0.39409664 2.6411858 -1.0428927 0.57407045 1.4700099 -0.12860703 -4.192394 -2.0087926 0.03555516 -0.30469817 4.373311 0.44639397 1.0791861 -1.6260825 -3.3713236 1.0389405 -1.6700934 -0.9014793 0.93194824 -4.049895 4.046332 1.4367492 -4.759753 -0.21700074 -0.86596197 1.4737406 1.8037788 -0.36359066 0.94735336 -1.1147819 0.36365852 2.191361 1.6118035 0.6527944 1.0322092 1.5094588 -3.1495552 -1.1964654 1.1068178 -3.4411187 -3.1660228 0.67048335 1.2676415 1.3473092 3.3949559 2.822169 0.32043034 1.3377407 -3.5343056 0.8766051 2.720992 -0.09029671 0.078775704 1.2902615 -0.69067276 -2.7910423 1.6371686 3.8468497 0.51852727 1.3681529 2.6599119 -0.75839037 1.410914 3.022142 0.38150185 1.0454792 0.68965286 -0.19437006 1.2628294 -0.0402575 -1.846568 -1.6395898 -0.46400562 -2.7413554 1.5365267 -2.241875 -0.71907157 0.98617345 -1.8820219 -3.2133067 -1.2706107 -1.0705377 -2.2497556 -0.5951296 0.026832134 2.1555772 0.7705729 -0.9378456 1.5999672 0.15889613 1.9424263 -1.2383316 -0.20000482 -0.8953688 -0.15308481 -2.1041245 -2.9660187 -0.06543464 -0.81531155 -2.9109957 -0.4228938 1.4424081 -3.139217 -2.4634094 3.4953523 1.2132595 -1.2303947 2.153274 2.100566 2.1075041 3.4856462 -4.5804787 0.981499 -0.28070813 -1.9857302 -1.1818163 -1.9632955 -0.93454707 -2.4547503 -1.1782131 1.0150143 -0.09556853 2.2200754 1.1554475 0.12918171 1.5860221 0.63284194 1.7885197 2.5486476 -1.3123286 2.3041883 -0.7331694 -1.8906498 -0.7340846 -1.6775178 -0.59115934 -0.923509 0.6281116 1.8736726 -2.7931776 -1.8513001 0.3219189 1.2035053 0.66391367 1.6285237 -1.015231 3.78528 -0.7072164 -0.7334146 -4.780032 1.2171715 -2.3059437 0.9314455 1.813417	(1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is an enantiomer of a (1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate. It is a tautomer of a (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.
440848	-1.2032853 3.3437634 -0.66684246 -4.174453 -1.6942009 -5.1219 0.31941816 3.993138 -2.4036748 2.0642197 1.9378346 -4.094288 0.86713004 -1.2972931 -0.7931093 -3.5277624 2.2559 0.73731 -5.7426963 2.5393765 -3.3089898 -4.6150427 -2.1900554 -5.0792685 -2.041081 2.0859632 3.0197384 3.6981359 -2.9627037 -5.6053314 -1.6045504 -3.1402285 1.4380124 5.564613 3.2796113 4.8758783 -0.3113942 4.7884183 0.59713 6.1500754 -1.7222168 -1.0146414 -0.1447474 -0.9230293 -6.8954453 1.9537299 0.15363169 1.824483 -2.6996953 3.894076 3.6313267 1.6176233 2.485295 3.6129155 3.3936348 -0.118905745 0.14200765 0.25778282 0.34114492 -1.5483437 0.47929105 -3.2471676 3.1060476 4.2094193 -3.4703276 2.711051 3.0294144 1.3261442 2.9446714 -0.9541199 2.4085226 3.7739453 -4.1167808 0.99613416 -2.5284147 -1.3647319 -3.27476 0.6251568 0.85300136 3.2236862 -4.7986374 -4.2116747 -0.90770435 3.5705001 2.2781377 -2.3203602 -1.354882 3.0246987 3.2011874 -0.85597533 -0.14476168 2.3230555 1.4758397 3.43546 -0.5169373 0.15377212 1.0816554 -1.7232167 -1.6677766 -0.2104555 1.4185399 1.0915596 -3.973962 -3.45835 -2.0561144 -0.31255764 -2.7715068 -0.3814228 0.5495806 3.3732724 -3.9458766 -1.4266266 -4.9762707 0.06360024 -1.097553 -1.041352 0.8142091 3.6638267 0.90789926 4.8986316 2.6751044 0.75039893 -1.8993716 -1.7057304 1.8830168 -5.0031915 6.1270237 6.352107 -2.1034853 1.9380642 5.5644526 0.14333531 -3.7605047 3.1134844 3.9988756 -1.1856517 -0.6477736 -0.34522372 10.300822 0.8967794 -1.0647281 -0.38172916 1.122573 5.2995024 5.786361 -7.7065268 -2.2294445 3.7657185 -4.2621756 0.6830631 1.3444576 -1.3356444 -5.5407085 1.09752 -0.010195613 0.49051642 5.7561183 3.0466568 6.9945006 -1.9536684 -8.693289 2.242805 -1.8919663 -3.6134167 1.6807306 -4.1351724 5.8837323 3.8280647 -4.499886 1.0235121 0.44257036 3.5176132 1.4958237 1.106652 -0.9394611 -1.4818591 8.138123 4.9888945 -5.4934373 -6.355685 3.716261 -2.2835324 -4.6591125 3.1827404 4.328558 2.6426735 -2.98783 0.67936164 1.7261 3.1726918 5.0852656 5.8947845 1.882866 -2.4883885 -1.8192393 1.1933827 3.3270009 3.2018282 1.7943689 -0.98665655 -5.2121015 -1.0074497 2.016403 3.8941743 -1.1937388 -1.8852392 2.6217175 2.130158 2.96433 2.69027 0.28258175 1.6873732 1.342162 -3.595584 3.746092 -1.1588781 -4.8217072 -2.317059 4.6544366 -0.51316243 -1.1192466 4.698443 -4.595354 3.9517214 -6.7781982 1.4238856 -1.9766849 3.5450277 -4.302386 2.3698816 0.32300484 0.45673338 -4.7317586 -2.411907 1.1566243 1.2968202 4.0385056 -0.9683274 -2.5981765 -0.6918067 0.3249606 0.32902074 -0.8633343 -0.6951097 1.3477155 -2.841069 -0.48883265 -0.41254252 -3.4691012 2.4070563 5.9204736 1.1549093 -1.0773787 2.5169508 -0.86694187 -1.63885 6.4282813 -2.5820532 -0.27937287 -1.5638562 1.197327 -5.3261347 -1.1238582 -1.0411168 0.093491405 0.999153 3.1148798 -0.073483184 4.2417397 -3.2252543 -2.5381784 0.48598436 3.0992448 3.622131 3.0764544 2.213421 -1.6261456 -0.53159237 -1.0511782 -1.669786 -5.4265804 1.7795036 0.938182 -0.18080445 4.545889 -0.4238252 0.28059003 -0.47045317 4.397801 1.3305755 6.711327 -2.0623045 3.7835822 -1.6404195 -1.1907367 -3.378874 1.5013576 -0.3067786 4.7242966 2.225681	N-succinyl-L-glutamic 5-semialdehyde is a dicarboxylic acid monoamide obtained by the formal condensation of amino group of L-glutamic 5-semialdehyde with one of the carboxy groups of succinic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid monoamide and a glutamic semialdehyde. It derives from a L-glutamic 5-semialdehyde and a succinic acid. It is a conjugate acid of a N-succinyl-L-glutamic 5-semialdehyde(2-).
71246010	-1.0567472 3.5911927 0.98451835 -1.2481911 2.2888212 -8.428723 -0.4915955 0.6369796 3.6584125 2.0819736 -0.4757652 -3.4627123 -5.204147 3.1157444 0.819041 -0.15770528 2.1055353 -2.2379603 -12.631838 3.9359415 -3.666688 -7.662453 -4.5427012 -4.554315 -4.328455 3.1405394 -0.45945883 3.956709 -0.12053936 -3.637115 1.4393615 -1.170817 1.0377684 4.6987424 8.891974 1.0416236 -3.5208 7.3326936 -0.5638753 1.2744806 -4.916404 -1.1616117 -1.2341475 0.14214535 -3.6751282 -0.73633885 -1.2344333 3.1184828 0.4363791 10.296153 2.9907362 -0.6432664 4.769736 -0.338139 6.47928 -0.82876056 -0.5405734 3.108315 -0.6719749 -1.855105 -0.11263068 -4.260378 1.9639691 4.5393605 -1.0354861 0.1514806 1.2189347 1.7795013 -0.4896316 -3.0299194 0.19789803 1.9017274 -5.5828156 3.2946835 -0.5649461 -2.3385887 -6.7867413 6.3786335 -0.024471283 2.4114878 -6.5133195 -3.0301752 -1.7013235 3.0758593 2.5368097 -1.2119861 4.065629 1.2411613 6.4686413 -2.8950558 -1.0852685 1.3105878 0.22906399 0.4797241 -1.3591111 -2.1825128 2.802764 0.80282056 2.3840256 1.0956229 5.0921936 0.7892407 -5.2259297 -0.14360052 2.8900287 2.8096964 0.7831476 0.39167 1.2303019 4.1660776 -4.8569107 3.3300843 -0.396918 -1.0555022 6.8009925 -4.7576513 -0.9993647 2.6068833 4.9021864 4.6835656 5.9096484 2.4272943 -6.7697315 -1.3303089 1.8742553 -11.382263 8.413548 4.84695 -5.399776 4.875301 2.7876117 -1.0306585 -5.0163474 7.5338745 9.934857 1.6438925 2.7500644 -0.35221702 9.016852 5.694848 -4.7387137 0.6606086 1.2064881 2.268838 10.341184 -5.4734507 -5.480665 9.942648 -8.414184 1.4999694 5.2866125 2.058802 -3.7533474 2.4084647 -2.782043 3.837751 9.363524 5.5951185 10.398693 -2.778946 -8.706285 1.1477814 -4.559376 -2.0297322 4.168691 -0.61932206 12.48363 5.237833 -4.2742534 1.6072391 4.9510093 6.659294 2.2743163 -1.2620023 -1.2743202 -0.59320885 7.483491 5.510553 -4.9536395 -4.4835377 -4.0728807 0.5994005 -5.2273917 -0.97265834 2.6946557 -0.25628358 1.0124217 -2.8886907 2.1218233 1.3904315 4.422177 5.300487 0.25284278 2.047927 -0.12700875 2.8510482 -0.00097344816 2.556601 2.5727592 0.6790584 -1.8553693 -1.0971401 3.527037 6.4156656 2.2484136 -2.119522 -2.0655847 0.848473 -0.8468593 2.908098 -0.51134676 -1.4745102 -2.198456 -4.332457 -2.318271 3.6276104 -1.9358119 0.20509952 2.3780189 -2.8994217 -1.183226 0.054388054 -0.5986942 4.428248 -5.9369774 -4.231633 -5.5826826 0.2645906 0.7871736 2.448134 -0.17310452 1.5513793 -0.54413104 0.057170823 -1.4847867 1.139617 7.3752413 0.38683152 -5.684769 -2.090567 -1.6174138 -1.4469023 -0.0731347 -0.53640234 5.139513 1.42986 1.5217909 -3.199976 -0.8182812 -0.110416755 2.946172 0.9968078 -2.288976 3.874186 3.0867953 2.7394428 1.4988954 -8.852584 -3.4595232 1.0118731 -2.876079 -2.622441 0.31446004 -1.5401883 3.389376 -1.7607435 3.6657655 0.11474462 4.790027 -0.9247715 -2.011818 -0.34071043 1.1263019 0.030126661 6.3057017 7.871969 -1.5834591 -4.2514353 3.4604213 1.9175272 -0.7119829 -3.3065479 0.06309867 -1.1209279 5.985674 -3.2932236 -1.9429618 -1.7995592 5.882087 2.3519247 2.698505 -1.9962355 8.276494 -1.142619 2.4867468 -7.529573 0.2776576 -1.6096863 3.053532 2.967122	5-aminopentyl alpha-L-rhamnoside is a glycoside that is alpha-L-rhamnose in which the hydrogen of the anomeric hydroxy group is replaced by a 5-aminopentyl group. It is a glycoside and a monosaccharide derivative.
5317756	-3.2726984 1.4709835 -2.4062119 -4.080362 -1.6555169 -7.737028 -5.5430036 2.8422682 -0.68869877 1.9444765 9.693219 -9.907552 2.1423976 14.548161 8.802556 -2.1772537 6.7615943 0.09968146 -14.319675 2.8941562 -2.8760839 -7.3376603 0.25386754 -7.9939857 1.2607695 -2.1581616 -0.54821444 11.232688 -3.6751728 -2.8221827 -0.78908 -1.2221237 5.1922035 3.4595993 2.290952 5.441016 0.28876436 2.509218 2.2362483 -3.5875323 1.1933104 0.9662876 -1.3554759 -10.48975 2.2910774 -2.492463 8.828276 -4.70807 3.8136265 8.770022 6.94409 -2.3684216 4.9018264 7.7226095 -0.96959037 2.702236 -8.4325485 -5.7066665 -4.092638 -2.746591 -2.9213178 -2.9398153 -2.3450987 4.128303 -2.771335 -1.282264 2.5930045 1.5185221 -0.6015483 5.9805737 5.376921 -0.9741704 -2.8758354 0.8807567 -2.918398 -5.014794 -9.207874 12.209818 10.111349 7.299822 -0.3638631 -4.875575 -1.0043049 0.8964694 1.9436946 -0.8395702 -0.87177444 -4.161805 11.162357 -3.336513 -2.2318819 -6.122711 1.3240296 -0.56281114 2.3715665 1.5937438 2.7525747 0.8420997 -4.0749063 -0.546718 0.19310391 -9.074888 -9.40137 -3.2751055 4.3429923 3.4420779 -0.29999164 -5.02283 3.7002153 -1.5138129 -5.184267 -1.9500661 -5.3864436 -1.0392345 6.9894857 -6.116771 0.82981205 -1.1794899 4.0076137 9.927066 6.2239823 0.91757184 -2.7333298 -1.6912588 9.115998 -9.904448 6.753639 6.8094516 -5.367869 3.6961048 4.0951586 1.290762 -11.305257 1.4136755 13.518456 6.0463395 -2.8088336 -2.6182938 7.796372 10.645763 -6.5718822 -2.940728 -3.659427 7.1907797 11.007625 -11.890383 -2.0415955 -0.28628126 -9.329876 0.81257176 7.5988736 -3.195138 -18.146124 5.1999097 -2.3125463 1.8035744 7.408323 3.2399776 2.3092237 -10.150819 -5.406703 1.5824015 -2.0553877 -5.8967695 10.251975 -3.457405 10.621822 7.4048395 -4.1372623 -4.270554 1.3828149 5.2682548 6.483713 -0.9840246 0.49735403 -2.5038466 7.0213847 3.4043224 -4.945194 2.8038533 5.4051437 -2.3416493 -11.127072 -4.555009 5.284414 -2.2522404 -8.207645 4.385813 -0.31953046 1.8097353 5.522753 1.1524463 2.0991797 0.119587064 -6.1517854 -1.1921628 5.7719383 -3.7324326 -1.7173828 -1.0619079 2.7065742 -8.348472 3.133544 3.9592972 -2.2934997 -0.5521228 -0.52422434 -4.2943835 5.632168 1.0902711 -4.034553 7.8150444 0.9879767 -2.1008866 5.313305 1.2912853 0.7894954 4.7844753 -0.26529443 -3.1155467 2.2265208 -6.9811764 -7.004114 -1.3155892 -8.715644 -0.24062559 7.9360642 -2.9590771 2.343535 -5.761712 4.8516426 10.21396 2.7704935 -4.238027 -2.8333843 -0.31656456 -2.1328874 0.033058092 -0.8070616 -4.6366477 1.0187081 -5.390357 -5.650639 -1.446308 1.5915201 -1.2834914 4.4208903 0.11295219 -3.9907093 2.3063288 1.5951252 6.2671795 4.4636583 0.30977157 -3.5361247 -2.794196 3.2726974 -6.760836 1.2033935 -7.9963994 -0.22348198 -7.98029 -7.253154 6.0083976 -8.5139265 1.9834254 -0.36534375 2.7001061 1.815562 5.4736004 3.134112 -4.3296785 1.0879246 13.427736 10.111341 -1.8576924 4.8382854 7.014112 3.4825747 -1.4588948 -12.756118 -4.808534 -7.797654 7.215737 7.100329 -5.6669226 3.695281 0.6228258 9.920998 2.9640045 2.8229282 2.1291542 8.33768 -2.0741806 1.9509957 -5.536931 2.4614391 -1.7725462 2.6131687 4.4879713	Glycycoumarin is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 5, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from Glycyrrhiza uralensis, it exhibits antispasmodic activity. It has a role as an antispasmodic drug and a plant metabolite. It is a member of coumarins, an aromatic ether and a member of resorcinols.
643542	-0.024208456 3.4558492 -2.0338182 -2.7770271 0.8887587 -7.5356326 -3.9867804 1.5181437 -1.622639 1.5096838 6.7977405 -6.5467954 1.4150876 10.389293 6.5995164 1.623358 5.9525256 0.7842848 -9.129709 5.111636 -3.5573 -5.738847 -0.49016762 -5.1685905 1.450159 0.67509204 0.15965658 8.824181 -1.7490177 -0.754447 0.23854381 -1.5351806 4.0301375 4.615258 1.274765 1.8132992 1.5687766 1.7358592 -0.6166456 -3.2252824 -3.485425 2.0331273 2.0715084 -5.1899347 2.1233191 -3.4596047 7.6154428 -3.8120162 1.7247969 7.471052 4.8781056 -0.22723907 2.8688169 2.4282062 -1.7497429 3.4057646 -7.645094 -2.0126195 -2.4309568 -0.83550686 -2.1509922 -2.7602944 -2.4503047 2.2786732 -0.17019545 -2.8365755 1.4511379 2.008423 -1.3294199 3.387321 3.161385 -0.12699991 0.71678793 0.42843682 -0.49536544 -5.310884 -6.2283096 9.967148 7.6381407 4.885921 2.0358229 -3.9116335 -0.36665112 -0.18132079 1.3293374 -2.996809 -0.3229922 -4.4364347 10.429778 -3.7614734 0.17781973 -6.3201337 -1.8196404 0.35040534 1.1405234 2.7329617 0.6963718 0.8111088 -5.365535 -0.3053902 1.4407606 -8.783906 -8.200345 -1.7702163 6.138183 2.065047 -2.5544405 -4.0187697 1.6027926 -1.4469936 -4.421718 -1.8029484 -0.6596609 -0.33425564 8.012718 -5.544277 1.0554547 -2.8491077 2.3507087 7.1020856 3.3719528 0.7981861 -5.2427654 -1.9670223 8.5429 -7.2081323 4.674511 5.312893 -4.181698 3.1732032 1.6134653 1.2818322 -8.519568 -1.2423271 9.985381 5.9104137 -0.91288155 -2.6401448 3.7191365 6.618271 -3.3106258 -1.3395348 -0.6588292 5.0183086 7.5123463 -6.0122604 -2.025361 0.83429843 -6.6097565 1.9456991 6.5347295 -2.597707 -12.675728 2.8507736 -2.9441698 1.9052459 6.290961 0.9876718 -1.5719247 -7.5582623 -2.828524 0.09017896 -1.3598567 -3.7118766 4.85589 -2.5909142 10.096824 3.337003 -1.7698854 -5.9850845 -2.5018578 1.6093066 6.1923184 -2.0798116 0.548651 -1.1062925 1.7636218 1.5010184 -2.9394817 5.3417606 3.4715154 -1.5001317 -9.560211 -3.2618356 3.9683983 -2.1670747 -3.445984 0.8951752 -0.7572777 2.7747092 4.408844 -0.6776183 1.7110895 0.28325278 -7.211231 -0.095087305 5.1988797 -2.9622383 -1.5921788 -1.0638136 3.4700038 -7.735375 3.353245 3.5068655 0.18123318 -0.39251763 -1.6839659 -2.2266333 4.018597 2.508652 -1.0198078 4.5922804 -0.3981301 -2.9926887 3.598403 0.87081385 -0.15830147 2.0849628 -1.2464195 -3.1262217 4.052825 -7.918532 -4.747308 -1.2237301 -4.8043537 -2.7466018 4.2309422 -2.4190242 0.4865439 -3.4596097 4.237326 5.7672844 4.363442 -1.0943762 -3.6416273 -0.03133608 -2.795616 1.9563228 0.21599507 -4.4761767 -0.11421354 -6.2595153 -5.6691008 0.56720793 0.9410107 -1.6331931 1.6120988 0.19408083 -1.6157694 0.8869873 2.188044 7.6777544 2.120168 2.2482462 -3.4221735 0.37375802 2.8419287 -6.1413374 -0.040471535 -4.2198677 -1.7116104 -4.0722246 -4.8701982 2.3730962 -8.941988 -0.7541119 0.060177635 0.4695663 1.533108 5.200544 2.6218097 -2.9889965 -0.41669104 9.726227 7.6354165 -2.948969 3.773675 4.3450108 1.0454427 -0.85221565 -9.627728 -6.035111 -4.352045 5.736729 5.335421 -6.6590223 0.7867247 -1.057166 7.9941373 1.8727224 -0.13234144 0.074398026 6.756222 -0.746091 1.4242976 -5.704654 3.7607484 -4.634983 1.7826945 4.076513	Luteoliflavan is a tetrahydroxyflavan in which the four hydroxy groups are located at positions 3', 4', 5 and 7. It has a role as a plant metabolite. It derives from a hydride of a (2S)-flavan.
70679070	2.3374362 10.968479 4.391661 -12.755197 1.722024 -18.486656 -3.8785849 7.2025146 -3.8065958 6.188418 8.711251 -16.057922 -2.8375392 0.045149118 -0.16183841 -6.256083 -0.8101605 2.6807878 -25.683214 5.009551 -12.979363 -12.990034 -5.4905715 -21.419859 -10.2041 11.89488 4.000778 15.554706 -8.188725 -10.481345 3.804343 -8.263141 -1.7852461 13.234358 19.48127 10.364068 -8.97022 21.677067 -4.8032455 11.207782 -7.3816605 -12.758695 -2.6772504 -2.47435 -16.864988 -0.35519356 -3.4588368 8.161624 -1.6279902 20.026339 13.792407 5.512299 12.356723 7.7561707 13.862001 -9.405896 2.5371835 4.0689793 -0.27802703 -7.0792723 -2.1749349 -20.677261 5.3570204 20.826082 4.8578935 1.2648085 3.4207697 0.25364667 2.44332 -7.667907 0.48057187 2.2392244 -12.022522 9.307784 -4.2927027 -0.8765389 -10.125812 13.258878 1.9191079 5.5868473 -14.952172 -4.5881033 -0.7770681 12.4884615 6.078458 -3.893041 9.437549 5.785344 22.889805 -10.0025425 2.624022 6.2259264 7.046868 -1.8344326 0.86894035 -0.8741249 3.5574389 2.9628634 4.5098653 10.7375145 12.397227 6.696197 -12.997027 -2.9370856 -5.99154 7.6787934 -1.2544541 6.2929206 5.2760754 14.60518 -11.740365 6.3120203 -11.212486 -3.792715 8.410181 -6.4709167 -6.3895297 9.699275 13.714431 18.679596 21.401741 8.1762085 -14.941807 -0.5819113 8.574493 -30.636076 18.285109 21.961678 -5.9438086 11.530215 18.722208 -7.354161 -11.705309 12.154247 19.44536 -4.0111194 6.9770455 1.9803752 27.059069 3.3387046 -13.681583 0.9026543 3.7517722 10.366921 25.893894 -27.053339 -10.599808 21.241018 -18.293154 1.6226805 7.8462996 -0.23560573 -15.290955 8.164871 -6.721296 6.1822085 14.608452 19.43162 28.666422 -3.6015103 -21.15092 4.948982 -10.196378 -13.216987 13.63952 1.2916492 22.068138 14.661824 -9.868556 9.668148 6.3584924 20.707066 0.6406492 -1.0559928 -6.0609803 -2.018429 26.622532 15.461317 -21.679304 -23.618736 -2.0384793 3.0834422 -12.586396 3.4587457 12.275469 5.890901 -1.4054655 -2.8134747 10.421298 14.755818 7.784854 21.695393 -3.4132092 -1.1710243 0.75117636 5.7133517 2.9102185 10.620273 8.724032 2.3087683 -7.182283 -0.9547624 7.465588 10.490675 5.582087 -11.641797 0.043285273 0.08269395 2.5797856 3.7508068 -2.469189 -3.2363963 2.7736273 -14.591453 -3.296006 3.9585915 -10.567997 -1.6397343 14.643916 -9.001287 -6.0571036 7.789319 -6.454534 10.396534 -28.200085 -0.77008003 -12.88505 2.3659894 -8.827729 15.271357 1.0392312 4.3758593 -7.1022964 -5.9435296 2.8720076 -1.8911295 19.992392 0.14585087 -13.148314 -2.7550626 -3.9992816 -4.8511963 5.4409666 -5.5544615 11.689367 7.5864367 0.9424373 -7.601825 -7.885917 11.034612 10.923703 1.5653306 -3.61812 8.559233 4.8539963 -2.1939814 10.038764 -15.660029 -12.379112 -2.1604128 0.7260497 -10.490392 -0.98488116 -5.908988 9.039521 -0.52982265 7.2530537 -5.382352 15.914882 -6.8300614 -6.0983315 -6.338025 -1.1388224 3.3492982 10.76045 22.780205 -4.70196 -6.41902 13.395604 -3.4153268 -8.193721 -0.9516458 -4.0062222 0.0023787022 19.974817 3.135522 -2.7246115 -2.104895 15.631811 10.6442585 14.118745 2.063476 18.006823 -4.744578 5.0217304 -17.413084 5.0544195 -1.6230608 9.509935 8.12718	N-(2-hydroxyheptadecanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
440371	7.932892 6.180995 -3.0765612 -5.0049496 -6.5351562 -4.8105474 -5.827281 -0.24898174 -1.4647747 9.794644 7.351071 -9.553072 -0.6481651 12.891136 1.4683479 0.7246511 10.155476 -4.06921 -7.523197 5.7918363 -9.702819 -8.014362 -10.29809 -3.2499316 -10.545785 2.4358768 1.670286 19.382122 -0.9678119 -6.129875 1.62245 1.5624003 -3.6861777 7.0212665 13.623183 0.11102773 -2.569982 3.583058 -6.1291223 2.0961924 -5.0920687 -0.8048891 12.278853 -1.4328051 -3.5690637 -4.489277 4.045866 -1.6538616 -2.4699945 6.0168915 6.867631 -3.8848832 5.008421 0.5389363 2.875513 6.436311 2.3169377 6.9255314 -0.15259272 -0.98206097 4.990149 -9.942575 -3.0964537 12.951521 -2.9679563 -0.6279773 3.5200694 4.292658 3.6350656 -4.2136097 -4.8284316 4.9320474 -7.4888697 -2.4076674 3.7940564 -5.902058 -3.814137 12.192069 5.358142 5.3826427 -4.712131 -0.6512768 -1.7399454 9.638899 4.4307137 -7.8805203 4.676284 -5.3070116 17.3422 -6.1182942 3.7953196 -1.5417743 -4.1239524 2.2716565 -3.497124 7.063714 -1.9543899 1.9707378 -5.1558805 -0.6667061 2.0102623 -10.548279 -9.141888 -0.047350876 4.7976794 4.107478 -10.243734 -6.650256 -5.3446894 9.137115 -8.864576 1.4966317 1.8509532 0.24515401 5.031074 -6.146038 -1.5278902 -1.0888088 7.076566 9.984119 3.7571194 4.2120414 -3.9403927 -1.2685435 6.8053436 -11.68248 10.758751 5.62653 -4.7544246 6.8001995 6.505138 0.6647763 -12.547724 2.0054405 7.7667475 1.5548043 4.342545 5.083584 11.002934 6.5304713 -8.946493 0.93958133 -0.078478426 7.139263 -0.14783159 -7.500407 -7.018844 5.40567 -5.728665 0.39901865 -6.4243226 -3.4243205 -9.53556 5.2506714 6.192554 -5.6184654 4.539749 6.5380025 7.0739336 -3.992663 -6.341784 2.7032733 -6.2806087 -7.214567 -13.110682 -2.051386 7.0801325 2.6472058 -3.3469195 -2.298255 -3.3473072 4.796466 -0.5917326 2.7977443 -4.3292284 -5.0432343 0.1864872 10.157749 -4.1509213 -0.3286107 -0.15108657 6.376392 -5.8746862 0.27682206 7.1566133 0.9804108 -3.5974445 1.1339201 2.7381158 6.0193515 7.990627 9.09085 6.1687045 -9.183574 1.4111048 1.535908 8.502655 1.241362 3.5294664 4.5732517 3.547227 1.3873358 7.9997177 8.338291 3.2269664 4.3634095 4.569582 -1.8047726 2.2263458 5.810208 0.6827378 -2.4925187 -6.7568974 -5.9014726 2.2600052 2.7674446 1.2299803 -5.011647 0.7200127 1.9826211 5.2083955 -5.031277 -4.749497 1.3724613 -3.106677 -6.632358 -3.8722582 1.9480231 -2.3000736 7.5009513 0.52098 -1.6085607 4.771956 -2.9871845 5.569088 3.332995 4.9961367 0.41126728 0.7738737 -9.594827 -7.6858487 -0.59716856 -3.116181 1.3034587 -6.080815 0.75801843 -1.4767349 4.6854625 -3.4437563 -5.153859 3.7754169 1.9704626 -1.3788307 2.291348 -0.46536833 7.6831517 6.3975406 -3.8514836 1.1107504 2.6251597 -6.518288 1.9151577 -5.327947 0.6600454 -6.0200505 -1.9619242 3.0941083 -2.450505 6.3476334 -0.48500422 -3.226288 -3.2989752 -3.6779048 8.324416 8.102459 -2.314723 -0.33887053 -0.65119207 -2.5354846 -9.311625 -12.850327 -2.5637274 -0.93395543 1.6130699 1.9225526 -8.731447 -13.012339 -2.5936303 11.019661 4.0819263 4.450681 0.14500622 12.85351 -0.16766842 -5.52126 -14.509685 1.081141 -2.2329109 0.5862303 6.8707347	Fecosterol is a 3beta-sterol having a 5alpha-ergostane skeleton with a methylidene group at C-24 and double bonds at the C-8 and C-24(28) positions. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.
445929	-1.0630072 3.2164953 0.87974167 -0.1341962 -0.7894864 -10.048768 1.2394316 -0.44484442 5.295976 1.5142794 -1.446608 -2.6148548 -4.1749196 2.3668141 1.2962677 -0.3002383 2.1903086 -3.2082934 -9.37638 4.6043177 -2.5771697 -6.3774896 -3.943293 -2.7971702 -3.1914387 1.4727216 0.9239041 1.8697122 0.45332855 -1.797003 0.17386882 0.17170008 2.2876384 4.5587206 6.8939075 1.0690104 -1.8846736 3.2780309 1.7576253 1.2808886 -5.3282385 1.9488137 -0.71090066 0.39366835 -1.5369334 0.50806975 -0.2642209 2.3037438 -1.4591082 8.323641 2.7290766 -0.67050856 3.578304 0.51566315 6.117889 1.2465334 -2.0550084 3.8397684 -0.9912154 -0.6597859 2.2795396 -3.2981312 0.6412397 2.3103848 -3.675279 0.56433535 1.8819015 2.8629358 -0.91155547 -3.0272458 1.3472134 2.4859579 -4.0489388 0.93425626 0.12116751 -3.8202074 -6.7982373 4.4750834 0.15566914 1.6083281 -3.2298293 -4.460711 -2.2055318 1.8646723 2.2045143 -1.3759412 2.7923648 1.4437977 2.1939754 -0.98845357 -0.40451467 -1.072633 -1.1091981 2.2309558 -0.5063255 -1.7826729 3.446761 1.3758057 -0.4448329 -2.2011936 3.3552284 -1.1691215 -5.8253384 -0.19795978 4.669628 1.5787115 -1.3061575 1.0936182 0.31081125 0.7954206 -3.1193826 2.0021596 2.0540216 -1.2257777 5.2319884 -4.747968 -1.0263424 3.106561 4.374453 3.609641 3.5189376 0.7057054 -4.492674 -2.8169415 2.0552702 -6.731817 6.503674 3.7953207 -6.213199 3.1157491 -0.24662022 2.2092624 -4.6083856 5.6850877 9.669783 1.786347 2.4070652 -0.970469 7.302448 5.311443 -2.7732182 -0.2692155 2.115479 1.6495303 8.924765 -3.2925205 -4.00237 5.6221023 -4.7090993 1.0004041 4.02615 0.71269894 -3.5795288 0.9945107 0.5066853 2.4936295 8.305754 2.5774071 7.2201867 -2.5710151 -7.9764977 0.95357734 -2.7704709 -0.38315716 1.5534354 -1.8085061 12.802587 3.3006253 -4.524812 -0.9749923 3.2599564 4.565302 3.6559372 -0.25353932 -1.0597076 0.9905969 5.315937 5.1524587 -1.6934311 0.4714962 -3.888494 0.10899727 -5.8475924 -0.2468894 0.6355615 -1.5137832 1.2103333 -3.776814 0.9930877 -0.7065755 4.1335583 2.2095332 1.9233067 2.6103518 -0.1038513 3.0756536 2.0287678 1.1800215 0.66158277 -0.15805717 -0.18512458 -0.10876045 2.232351 5.5771613 1.3792077 0.12564373 0.16618694 0.7670349 0.9960101 3.5155096 1.2699567 -0.024971362 -3.061569 -0.85811746 -0.5649245 3.1641762 -1.5253497 -0.3892123 2.308565 -2.7495522 -1.1451588 -1.4511673 -1.2686567 4.277018 -1.587541 -4.5479875 -3.4917417 1.3427047 1.6420612 0.8839548 0.79912055 1.737294 0.6791977 1.6644859 -1.4206456 0.6730898 4.1328526 -0.14555 -4.8958955 -2.362704 -2.5619369 -1.3764554 -2.2537148 0.81614625 2.944107 0.13760936 0.9989861 -2.2176673 -1.5656035 -1.8215852 2.3933163 1.4122529 -3.7407694 3.1842623 3.2079093 4.126965 0.85681915 -6.07256 -2.1487818 2.074373 -3.372425 -2.1727104 0.89178157 0.8443026 -0.38475707 -1.1392558 3.6851835 1.2612062 3.718799 -0.13430427 -0.025341138 0.7661066 0.8074668 1.2460564 5.8312445 6.0064783 -0.6689105 -2.6097806 1.780366 2.5031836 -0.16610207 -1.3122464 1.80528 -0.6253168 3.6007948 -3.7606266 -2.480148 -1.7859377 4.921202 2.0255232 2.3812652 -3.6640143 7.087418 -0.9518285 0.2566803 -6.538044 -0.29469177 -2.6154625 4.025503 1.5929258	Pectin is any mixture of complex, colloidal, macromolecular plant galacturonans containing a large proportion of D-galactopyranosyluronic acid residues in alpha-(1->4) linkage, the carboxy groups of which may be esterified to varying degrees by methyl groups or be partially or completely converted into salts. The structure shown is that of the parent polygalacturonan. It has a role as an antidiarrhoeal drug, a food stabiliser, a food emulsifier, a food thickening agent, a food gelling agent, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a pectate.
10933608	0.9390038 4.310813 0.0038284361 -2.355563 -2.0490084 -3.1406238 -3.8645687 -0.8233723 -3.0566366 4.3169003 4.8794074 -4.3679914 0.11939882 4.2363877 -0.20672484 -0.7480717 5.0560427 1.6940933 -6.342449 3.6170323 -2.0166488 -3.0208457 -2.15733 -4.250646 -3.3023002 2.5872424 0.42488045 8.906287 -0.5528264 -3.2957995 0.54222226 -2.9005554 -1.2928631 3.8347578 7.354672 2.5152774 -2.1275206 5.039319 -1.1682365 2.1736746 -1.8806101 -2.523093 1.2993209 -1.2094891 -3.069265 -1.0164077 1.0090151 -0.13963068 -0.64196014 4.3949237 3.7372406 0.11032987 3.525992 1.780756 1.477605 0.16977024 0.11808025 -0.0708393 -1.708841 -2.111173 -0.89926964 -3.9157023 -1.6190065 6.2344327 0.27890143 -1.4797068 2.2330701 2.3874831 3.1257997 -4.0762835 -0.11465372 1.1618614 -2.007098 -0.042901263 1.5099902 -1.7689401 -3.6748674 7.7125297 2.320951 2.5752227 -2.7244687 -2.7795038 0.091089904 4.1716933 2.4615526 -1.0511612 -0.16578874 -1.0623822 7.3416176 -6.0958037 1.0115598 1.6128818 3.2436047 -0.40949875 -2.43246 1.2742782 -1.0277457 0.7508204 0.7450351 -1.5416214 1.169539 -2.553906 -5.5031257 -1.7820982 0.77222234 2.3269613 -1.1310009 -2.9580135 0.13596906 5.835307 -3.826704 -1.7916291 -4.6107473 -1.5235914 2.396245 -0.5082439 -1.6739017 1.8458476 3.1215584 4.0807323 5.6870713 1.1822429 -1.7989135 -1.1488746 4.7762823 -10.161587 7.0707645 5.1078544 -2.8580022 6.0951023 5.3969646 -2.1451416 -4.6153817 3.3085382 6.16283 1.0440259 4.142409 2.5390072 7.4270244 5.4675713 -2.7545137 -0.7950237 -0.4556765 3.2823837 4.544149 -4.952622 -2.4336112 5.8805194 -4.3228426 0.4948228 0.7838142 0.012607938 -6.71611 0.113612995 -1.1935967 0.7637228 4.2724385 3.0706692 8.307872 -4.0871296 -8.564689 2.320385 -3.291674 -4.007873 1.7238629 -2.2889025 5.6018376 5.050297 -4.4931207 1.9385856 0.5268786 3.8924844 0.97234166 1.2382098 -0.734462 -0.7740927 3.7056189 4.550948 -3.018121 -0.665974 0.64185023 1.1806287 -4.214246 0.521114 3.9739025 -1.151762 -1.24412 0.84338444 2.2951074 2.5769827 1.874969 4.8202195 2.851543 -0.7301487 -0.31938133 3.1131976 4.811532 1.8768686 1.8029706 1.672901 -0.7836897 -0.5201835 3.224452 4.0368233 2.9155807 -0.040033408 1.1519966 -0.45162916 -0.14169097 1.768847 0.11225057 0.3332658 1.9819065 -5.3360343 2.0365474 -0.7964566 -0.98333037 -3.246697 1.10545 -1.5890245 0.9724467 1.4733462 -3.492932 3.7632859 -5.862813 -0.51734906 -2.3841088 0.22592242 -3.3640456 -0.78804266 3.133536 -0.440768 -0.68445003 -1.9653034 0.35286263 1.0289638 5.1708326 -1.143122 -3.5270884 -2.7872813 -2.0904284 -1.868995 -2.0994725 -0.33344895 -0.09221506 -0.21065143 -0.021748692 1.0526042 -1.9695101 2.0561373 5.934549 0.83658975 -1.7902045 0.79798794 2.149199 -0.48252416 5.5039415 -3.664678 -3.2274547 -1.8639909 -0.74885136 -4.173082 -2.3683426 -0.08795354 -0.5597337 -0.40806502 2.2186637 -1.5549518 4.381215 -1.2705091 -2.8740098 -1.1709507 0.25677562 1.8749981 3.3873813 4.123516 -0.5315268 -2.228852 1.296577 -3.6603856 -6.787043 0.43029317 -2.3320582 0.6578741 4.137535 -1.1386067 -0.7822757 -2.48079 5.635265 2.3577375 1.3267541 -1.3938885 6.626001 -1.0800889 1.387827 -4.503928 2.6215112 -1.4622173 0.9582368 4.6591263	Methyl tuberonate is a methyl ester derived from tuberonic acid. It has a role as a plant metabolite. It is a methyl ester, a member of cyclopentanones, a primary alcohol and a homoallylic alcohol. It derives from a tuberonic acid.
60750	-0.23427989 6.65501 -1.5627462 0.21292716 1.1191797 -8.543425 -4.649827 1.4194667 3.14537 3.6373906 4.252353 -6.087119 -3.978092 8.346929 0.19851002 -1.5761342 4.2058287 -2.110461 -12.509942 5.797669 -4.4042993 -4.5161943 -4.1818438 -1.0065323 -4.7255774 1.0093204 -1.3510244 2.9791791 1.4391749 -5.2453957 -0.015763726 0.53624606 2.3193133 5.9785385 5.8683486 -0.14715631 1.4229999 2.8521748 0.20575613 -4.023183 -3.4433463 3.4990144 1.4591893 -1.5252464 -5.149613 -1.0992055 1.4097083 1.4204881 -0.44709867 3.6743762 4.848001 -0.43402436 2.653016 1.2367282 1.6643105 1.8505064 -1.7362068 -1.764761 -3.1173851 -2.573688 3.6984663 -1.5659747 1.3106341 2.2643123 -3.34749 -1.0981842 1.2765781 3.257229 0.40246546 -0.8383018 -1.2708474 2.6497378 -4.5619903 1.4977496 -1.1734045 -2.106416 -3.1514206 6.296703 2.5334237 1.8279128 -0.035858937 -5.122502 -0.37817734 1.85364 0.5757294 -1.8837059 5.0913577 2.6182082 5.580932 -3.4382746 -1.3793478 -4.7536654 0.92015487 0.21165764 -1.4455699 0.2013801 3.6842284 -0.07941312 -2.8647327 -0.18203749 1.4718062 -0.9392936 -4.9660363 0.032243818 3.9660685 2.1985822 2.8346267 0.36522156 -0.59138066 5.749335 -4.8041196 0.65708923 0.8384781 -2.9084466 7.937286 -3.6651447 -0.6612292 0.33165058 4.620637 4.256888 4.8086042 -2.1101775 -8.871993 -1.7243364 4.397418 -5.5345325 8.0020275 5.421687 -1.7749459 6.2670574 1.8183221 1.3400133 -7.962385 5.7031345 12.146703 2.7592604 3.2307482 -0.2400254 5.9619427 5.6674895 -0.4405421 1.0060054 3.3551106 3.5008736 10.479035 -3.4141812 -5.2845874 8.474463 -5.7401304 0.95544475 5.644798 -1.4357533 -7.4935684 1.3905001 -2.321232 2.7918167 8.731018 5.4934263 5.593218 -5.419105 -2.673851 -2.9428463 -6.356506 -1.7491283 -0.012058616 -4.1970854 15.581711 2.0647917 -4.53612 -0.70770884 1.940936 -0.16846845 7.239637 -2.1717901 2.273209 -3.0347226 6.6217265 0.953504 0.22467312 3.112426 -1.342932 0.97254276 -3.659955 -1.7785573 4.77238 -0.841377 -2.486553 -0.9820595 3.017033 -1.8286483 9.06525 0.41797754 0.30953196 -1.4586918 -0.5160706 2.5135927 2.5090525 -2.1177344 -1.0106666 1.1180079 1.6674169 -2.4372313 1.6141407 4.578983 3.3201349 1.1717162 0.76244664 -3.7828743 4.442789 3.3458564 0.15998192 3.887584 -0.14968142 2.9898705 1.7768577 4.811158 -0.8709464 5.045905 -1.260221 -2.5273523 0.83696985 -11.364813 -2.7200625 0.16059737 -4.34788 -4.489925 -2.701824 -1.6667467 3.0161448 -1.2638397 2.6607966 6.032984 1.429429 1.288732 -2.6558185 0.8360731 3.154701 1.830335 -2.137263 -3.9223216 1.0551538 -4.156849 -4.979373 2.344057 0.3294258 -1.3608221 3.039341 -1.2785714 -2.8375297 -1.6156702 3.901069 3.9465828 1.7883588 2.1899884 0.8395274 5.8249335 0.35719556 -6.5600996 -2.459461 -1.346659 -3.959732 -1.0783544 -2.3924823 3.6234465 -0.97543514 -4.122303 1.2984307 1.0049655 1.1048234 -0.44750893 1.5241082 2.1661572 1.1172013 1.4959096 10.647043 3.4290564 3.2668846 -1.8668094 0.27085564 0.85531783 -0.55080485 -3.7979503 -1.5953354 2.2209513 3.6505656 -4.2790275 -3.3322752 -3.3159018 2.8136067 1.5766528 1.7082564 -2.6068347 10.728841 -1.7068822 1.4199272 -7.854702 0.2351414 0.9647958 2.0782976 3.2258747	Gemcitabine is a 2'-deoxycytidine having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine is used in the treatment of various carcinomas, particularly non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. It has a role as a photosensitizing agent, a DNA synthesis inhibitor, a prodrug, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor, an environmental contaminant, a xenobiotic, a radiosensitizing agent, an antineoplastic agent, an antimetabolite, an antiviral drug and an immunosuppressive agent. It is an organofluorine compound and a pyrimidine 2'-deoxyribonucleoside.
9833957	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Iodine-127 atom is the stable isotope of iodine with relative atomic mass 126.904468, 100 atom percent natural abundance and nuclear spin 5/2.
4199	2.557367 8.091484 -2.3016236 -5.351396 2.223336 -1.5756932 -11.252171 5.2898197 -4.929269 4.5045733 7.2022457 -6.306655 -1.8739146 10.294511 2.3556411 -3.7953587 4.752605 0.6404669 -6.1073465 5.1239176 -5.768935 0.3577068 -6.267946 -7.3876114 -1.7779661 0.257368 0.032538295 7.8910103 -3.3436656 -4.125965 0.797937 1.2367774 1.6469182 5.681414 1.627379 3.8630927 2.7826183 4.7116666 -1.42425 -2.889076 -3.5747938 0.11143716 4.2838984 -0.55104035 -3.385987 -1.899162 8.136873 -5.9625816 -0.0009108931 2.4689393 5.3308744 -0.7173963 3.7674682 1.8543463 -3.1133587 -0.48991826 -0.5956396 -2.266366 -5.209446 -0.2706762 2.2740028 -2.2460144 -0.76824003 3.9663897 -0.64124453 0.76261574 -1.7666603 0.29930538 -0.9264991 2.5331838 -0.1583187 0.11966352 -3.113477 -0.66249734 -1.2771839 0.6879631 -1.8632463 9.199839 7.4748616 5.774068 -1.6571281 -4.3783417 2.7899072 3.2400806 -0.5169747 -2.6492612 1.8022282 -1.472893 10.587879 -5.25181 -4.038216 -5.414808 -0.65528536 -0.8703868 -2.0662386 1.7768062 -3.2642984 -1.0207503 -4.1529856 3.9310129 -2.4183884 -5.5695324 -5.730189 -3.1237926 3.1945078 2.5963976 0.38664684 -3.459141 1.5100768 3.920374 -4.2143846 -1.9389415 -4.654478 -3.0389981 8.70052 -6.360812 0.16995254 2.4587622 2.1184125 8.097635 1.960552 -0.42971262 -5.8651977 0.43638796 8.036035 -8.008888 8.489521 5.0214653 0.020051874 3.0324988 4.5991073 -0.54768753 -9.595242 4.8529205 7.6445994 1.8579651 -0.6673323 -3.367569 3.0784202 5.93054 -1.711863 -1.1514288 0.8142695 6.0779953 6.42305 -4.79153 -4.341705 5.881332 -8.511894 1.0805686 7.474109 -3.916249 -6.9169455 1.6019173 -3.1490638 -1.4908292 1.3699625 2.1841934 3.8720894 -7.3823433 -2.7656345 -2.5124578 -9.0313015 -3.1412983 4.103637 -4.3444743 9.146473 4.500049 -0.4760918 -1.1583422 -1.5536838 -3.9941292 7.078129 -2.7559326 2.899656 -2.5868409 3.3198552 2.148161 -6.003814 0.386546 6.6249356 0.36807954 -2.6305969 0.10559266 4.906527 2.5634074 -3.25772 3.2654421 -1.9024866 1.4609723 9.3720455 -3.0057187 -1.0809506 -2.757505 -5.032057 -1.8758179 -1.009815 -0.690562 1.5120062 0.04913591 2.9871995 -6.481715 0.6624347 3.2149053 0.31754804 3.5160844 1.1064935 -2.2887 4.7871904 3.8639576 -0.36375606 6.085498 3.0961642 3.371557 5.7502127 1.2308991 -0.5304619 0.06778549 -4.421541 -1.3094628 4.2781787 -9.257368 -7.08596 -4.782087 -7.2213316 -0.3550362 7.274973 -5.1778502 1.5953441 -2.788879 -2.61112 4.4682803 3.174022 -2.7817855 -0.5270093 2.623341 -1.256533 2.5640528 2.4847896 -0.30553544 2.3154888 -8.13195 -6.899014 -0.39554605 -2.1291316 -2.763597 5.9886003 0.41053563 -6.1044126 2.1505375 4.8418803 4.668608 8.983978 -1.7571646 -4.92811 0.8894656 5.8196816 -5.5371447 -0.75625074 -9.667701 -1.2643597 -2.2714045 -7.1670203 6.2087154 -6.5445743 -1.129214 -3.860802 0.39531186 1.7352064 6.201547 -0.67956984 -0.07202481 2.6759753 5.847073 12.301823 -6.578117 1.1463785 1.7132035 -3.676251 -1.351742 -7.5332327 -5.6825433 -3.344655 5.634056 3.9324515 -2.927106 2.5635417 -1.7993425 3.9664295 -2.006935 2.08558 0.52107793 7.0017834 -3.3353746 3.1432729 -6.9015317 1.2812909 2.3402226 -2.8671722 3.5951526	Minaprine is a member of pyridazines, a secondary amine and a member of morpholines. It has a role as an antidepressant, a serotonin uptake inhibitor, a dopamine uptake inhibitor, a cholinergic drug and an antiparkinson drug.
86289531	8.069938 13.491156 7.047575 -14.463203 3.1788764 -13.628037 -7.1444306 11.719918 -10.124092 8.735962 17.875103 -15.039111 4.4453344 -5.2879066 -3.110128 -8.985586 -3.2595296 13.402905 -19.907757 -0.009358913 -13.241675 -7.6641784 -1.8352284 -25.188446 -8.090585 14.746054 0.90989727 18.92595 -11.977494 -13.01618 0.6410313 -11.855216 -4.5975766 11.463294 18.341331 11.746568 -7.788546 26.475292 -3.1253617 13.233778 -5.4307566 -19.32178 -3.3429818 -7.6593146 -20.275944 2.4434795 -2.5183702 6.0139837 -4.1302395 10.279288 19.92907 7.4807816 13.734782 11.410286 11.494055 -16.080969 2.6876369 -3.3669922 -2.4690232 -7.105118 -2.0452447 -20.943176 2.1224942 25.45933 10.301512 2.8345625 1.7963103 -4.8922243 11.51432 -6.228162 1.2856507 -1.1014295 -11.603558 10.448639 -6.065772 3.3843138 -6.8554363 12.904748 3.9512134 5.659491 -12.764173 -4.2121167 1.1007478 13.635225 3.4612644 -1.6463873 8.88915 9.4845705 23.55858 -11.54336 4.6419263 11.402492 12.456514 -4.196163 -4.3369308 -0.5715208 6.3989205 -1.8812197 11.459254 13.016544 12.704309 9.947853 -11.216422 -2.9417794 -19.167986 7.725902 4.4586797 -0.8813804 7.6854467 19.259811 -10.411864 6.472595 -18.806286 -2.7169502 4.9246097 2.0656204 -7.255406 5.6838746 15.529108 16.841799 27.158157 4.790724 -13.674082 -1.6331719 11.109536 -34.148933 18.795921 26.664358 2.208791 15.442212 23.372808 -13.804415 -10.281523 9.6723385 16.394651 -4.7792096 9.898958 4.5325003 28.023275 1.3025026 -11.417782 0.8025873 1.7752523 11.245138 24.678926 -31.07628 -6.431242 24.794847 -17.333637 1.9280336 5.6752596 2.170483 -17.75515 3.0058594 -7.62963 7.626798 11.736296 23.113712 30.256115 -2.435856 -21.772593 6.8583927 -11.906957 -15.8634815 16.532154 -1.8462459 12.909093 18.27652 -13.469113 16.16021 10.0627575 19.092083 -2.7634466 0.25930512 -4.5699115 -2.5061917 30.19974 9.031987 -19.274351 -24.985613 3.5644224 4.9853196 -10.287037 1.5585412 13.601618 8.264387 -4.688396 1.2525748 11.543784 16.801544 5.464299 30.059235 -3.8189597 -3.2227635 -3.572876 4.07654 4.158196 12.278421 8.513144 3.7634988 -16.284992 -1.1173913 7.781114 8.073492 5.8283076 -11.95687 2.5125284 -1.3351431 2.4696774 3.717486 -10.2571745 -2.5315409 8.943565 -17.250063 -0.22374102 -2.6153643 -11.230471 -4.0905514 21.406462 -6.093094 -7.2044783 13.388488 -11.132661 9.621999 -37.359367 3.2156 -11.748922 -1.371556 -13.061345 14.653584 2.2768862 8.1397915 -10.021583 -11.233532 5.2965994 -0.48314804 25.502956 -2.0126886 -9.773355 -0.32499075 0.3642653 -4.6351924 5.9796934 -8.156102 8.0889845 5.9505205 2.2479918 -2.933006 -7.9872165 18.389286 12.64949 -0.9293556 -1.039166 3.3499277 3.9819362 -4.8402843 13.1436405 -18.851759 -12.082952 -7.7533946 6.058789 -10.840639 0.5973085 -9.619214 13.843349 -0.19921312 3.2387574 -10.75689 17.785582 -7.8640194 -10.78968 -5.0842924 5.159111 3.7698689 5.56597 25.118229 -5.4610295 -10.892242 13.757639 -8.180717 -7.8055534 -2.252731 -11.265144 -4.6574593 19.679874 9.032618 3.496512 -6.1501675 12.83754 10.304259 19.08335 6.367137 12.596009 -3.9613829 9.826525 -12.359534 6.110144 0.88682705 8.607816 10.686621	1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine(1-) is a 1-(1Z-alk-1-enyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) that is the conjugate base of 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3- phosphoserine(1-), obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine.
6999980	0.35515523 -0.315786 0.30916184 -3.0881813 -5.639999 -1.0536443 -1.187168 1.9984164 -0.21199423 5.542619 3.6170485 0.09839577 3.330719 2.8309216 1.2257211 -1.8375185 6.1827993 -1.6621988 -6.296875 -1.62241 -0.2722509 -2.5224738 -1.4968649 -4.7777386 -4.231447 -3.8279643 2.1704676 8.532425 -2.0894043 -2.1212559 -0.51613027 0.015537145 0.43231803 2.8929133 5.0809374 2.2794003 1.8248407 2.9854434 0.540107 -0.078968965 2.36837 -0.050325423 0.19404441 -4.0693703 -2.124212 -0.76576877 0.7298399 0.10770269 0.22497141 3.335908 4.27713 -1.8203286 4.3253007 3.0621994 3.2334616 1.8520756 -1.301441 -0.39135417 -0.616197 -3.2136867 2.7918184 -2.226829 0.85077935 6.8382363 -1.6500499 1.8235706 2.649668 -2.5426743 4.7763395 0.0426656 2.0337436 2.8187797 -6.2461925 2.7897499 -1.1021379 1.0776305 -5.265032 2.1162639 3.0151014 -0.38739944 -3.9779007 0.9809184 0.18017079 3.6058943 2.1516693 -1.2929497 1.1290877 -0.7308637 3.7264004 -0.40915042 -1.9372208 1.2749735 3.396844 2.5371294 -0.78516275 -0.37590104 3.3764753 0.22677767 2.3178923 -0.16163509 3.49807 -0.2588229 -1.7130482 -1.1168202 -3.4709542 2.1812606 -1.5462174 -0.39364967 2.523775 3.5916858 -1.7692914 -1.0675077 -6.0285277 -2.5824726 -2.4834712 -1.4511255 -2.0756946 2.1042335 2.914964 4.319256 1.6672424 0.66388714 4.5038805 -0.029447317 0.14866345 -6.856714 3.72352 3.245564 -1.2295585 5.140972 2.2270222 -2.5602126 -6.8002553 3.8042066 3.568493 -0.36935514 -1.0571945 2.9232445 8.68086 3.9807405 -4.9315834 -1.7286124 -0.8620289 4.2323637 4.334263 -11.226242 -1.9168905 2.5729585 -7.1442056 1.1217225 -3.2651224 -1.4565415 -7.341027 5.308874 3.2071073 -0.49842143 0.09051253 5.8877163 7.477318 -2.4675252 -5.254406 2.6249638 -1.5027344 -5.252603 -1.3264128 1.035228 2.299577 6.4778194 -4.317241 0.66025895 2.5037842 6.5998282 -0.9351502 1.4599576 -1.3287432 -3.063806 6.92091 5.3395805 -2.0920546 -1.5528646 1.7704711 -0.7521469 -2.5064263 0.7207113 2.9114494 -0.14754656 -5.289618 0.8712618 0.28566274 0.28604528 2.5105119 4.6916013 2.068689 -1.6277134 3.1029694 2.3388317 4.4440103 -0.9732746 1.9974803 3.4071589 -1.3683226 0.09749952 2.2884207 2.702371 -2.6598141 -1.5288534 0.9046043 -2.727995 1.7501504 0.10384436 -1.168147 1.5818973 -0.2218636 -3.6320128 2.0319881 1.3849541 0.3980446 -0.54827446 4.2653084 1.7282658 0.63623065 4.3934956 -3.0138159 2.4376786 -6.6662364 2.0323472 -1.9691774 2.0877926 0.25447184 2.2160807 0.9841271 1.9647273 0.47121865 -3.5969145 1.5279626 1.1335492 2.1135993 -2.5464504 -3.429666 -4.280217 0.7211414 3.2985883 2.178316 -3.428648 -0.88586324 2.3247724 0.1503911 -0.13617428 -3.0994906 2.1241322 0.89766836 2.8396714 1.4264251 0.93450415 0.03533388 -1.0301964 1.8179158 -3.0329857 -0.402433 -0.010141417 -1.0754328 -1.3748999 -3.09108 -3.541521 -2.0437965 2.3925483 1.9008483 1.6812149 2.7585604 -0.7113788 -2.4758077 -2.7968154 1.3849993 4.0658617 0.86035585 -0.56503564 -1.7006203 3.0981658 1.5146731 -1.0034482 -8.562948 3.0246305 -5.769397 -0.6923045 1.6607933 -1.5541114 -1.7524694 -1.8369431 4.8235264 4.243997 5.1104555 1.9238155 5.062679 -0.5367191 -1.032744 -4.7306557 0.49634635 3.7571948 1.0640908 1.7649045	(S)-linalyl acetate is the (S)-enantiomer of linalyl acetate. It has a role as a plant metabolite and a volatile oil component. It is an enantiomer of a (R)-linalyl acetate.
5462265	-0.11568939 5.522969 0.52601206 -4.6937375 -0.22391269 -8.507329 2.1190014 4.75566 -1.5873437 2.0215101 4.3192916 -6.3337946 0.21976185 -1.0532036 -1.4607377 -2.8091652 -0.6336263 0.896439 -9.52315 5.6291704 -7.6860633 -6.3166604 -4.8744698 -7.3642044 -4.641815 4.2822576 2.1028597 5.0687785 -3.1769845 -4.320294 -0.0024766177 -2.7948344 1.1006204 6.377843 5.539829 4.485999 -1.8645259 7.8357654 -1.4168668 5.3960867 -3.256157 -1.6529372 -3.5114293 -2.2382567 -8.499469 -0.23350087 0.40169734 1.7965418 -2.5227983 4.850691 6.1857305 1.8825345 2.2640038 4.4058156 6.393461 -2.3039522 1.5313526 1.2580355 -1.3968617 -3.7033343 -0.004356988 -5.7818594 5.50749 8.4866295 -1.6550803 2.70451 2.2128928 1.4707043 2.995691 -0.06230385 -0.07156675 4.269364 -7.965932 1.9616256 -1.8973278 -0.77899003 -4.9720583 2.040437 -0.004417632 3.9293096 -4.8247185 -3.5052557 -2.5864863 3.9678128 1.8724309 -2.6126878 2.383366 4.2116914 7.1983976 -1.135386 -1.0828621 1.7456375 1.1162769 2.682032 -1.495802 1.3603748 3.68051 -1.2807196 1.1464506 2.8352554 5.4828887 3.8645875 -4.6671724 -2.4468868 -3.2905056 -1.7826741 -0.83858955 0.8650844 1.4596666 6.966733 -3.9909227 -1.578624 -5.4590697 0.98478395 1.9157264 -1.6183872 0.6458092 2.427795 2.396754 5.3230577 5.7189345 1.3569094 -8.245674 -0.20616513 1.984322 -7.6531787 9.071514 8.209078 -0.5995674 4.0051246 7.695285 -0.5863918 -5.8606052 6.0102634 7.5500884 -1.9197954 2.5613737 0.4133437 12.773391 0.78133994 -3.1941657 0.108982675 0.95153993 5.251326 9.771349 -11.127161 -3.337122 8.162933 -6.354267 1.9008029 3.217625 0.3093682 -7.4475613 2.2067378 -1.7071059 2.572664 8.16856 6.396576 9.691117 -2.676951 -7.191245 0.53046906 -5.9174457 -4.4484444 3.0871177 -4.1465416 9.368424 4.6527343 -4.902269 1.4543244 1.9233387 6.108951 2.3758817 -0.17286596 -2.3872182 -2.6717238 12.261554 6.5064344 -6.389349 -8.275321 2.019971 -1.4567872 -3.8180246 2.6798885 6.7172017 3.0361273 -0.36090815 0.14903636 3.4114547 3.9908578 5.7506747 8.308099 1.4700269 -3.44472 -2.1018744 1.7512008 3.5154967 3.632372 0.9356405 -1.1010518 -6.463223 -1.2359124 5.7041764 5.5695996 0.48070186 -2.7809072 1.9269519 2.4156942 2.3801003 4.2850227 0.5951708 -0.8388091 0.39027306 -2.4830787 2.1316242 2.0957992 -6.5995574 0.9985946 7.493442 -0.5497491 -2.361521 2.4168084 -3.7496018 4.835785 -9.915591 -1.5057439 -4.4104486 3.3126547 -5.320468 3.8170836 0.078239866 3.022329 -6.8485475 -1.7440677 0.9574863 0.0768695 5.9883447 -0.77051073 -3.547868 0.2820772 1.3571017 0.17710409 0.63502485 -2.0459492 4.126365 -1.3736327 -1.7549533 -2.9983773 -2.5837047 1.9314145 5.6470513 1.4587697 -0.41478527 3.4245121 -1.1807661 0.2511117 3.4493358 -6.4872193 -0.86281276 0.7616035 -0.72425836 -5.078151 -0.26859173 -1.1677775 3.734553 -0.2914142 3.8346987 -1.212139 4.5769434 -4.9250693 -2.48938 0.33276126 3.6798322 -0.3827048 5.4674063 4.663103 -2.2128308 -4.374696 -0.2657715 -1.3859552 -1.650958 -1.1629032 -3.102487 -0.22926864 6.679173 -1.7653092 1.1715168 0.1012677 3.7581704 -0.17001289 8.109382 -4.172354 4.9033923 -3.8903518 -1.4605696 -7.2142396 -1.1891212 0.85781085 6.269658 4.2286496	Coenzyme B is a L-threonine derivative. It has a role as a coenzyme. It is a conjugate acid of a coenzyme B(3-).
91858568	-2.953231 12.824915 7.7056723 -0.077814355 1.3148804 -32.956497 3.1977718 -1.0378193 20.395615 6.4080744 -2.0606475 -9.226907 -16.608387 13.703594 8.677607 -4.6121073 8.789902 -13.166728 -39.85211 18.600468 -8.945193 -22.583794 -17.574253 -7.9368277 -15.516135 4.284551 2.85746 9.212511 2.8561316 -8.101251 3.4381232 -2.0514936 5.2816577 13.901288 28.704374 -1.3350058 -8.477732 15.830916 3.4060657 -0.50035244 -19.464548 4.7942386 -3.7026494 2.2609406 -4.292441 1.2680078 -1.6367114 11.618867 -1.5263753 33.876316 10.633703 -4.9089117 15.782377 0.8107624 23.59048 0.8547555 -6.9118633 14.731759 -6.2765727 -3.309583 6.0612283 -12.41346 0.37545702 8.990693 -8.6273985 -1.7989402 5.4701195 7.410328 -2.7255683 -13.478139 1.0775297 7.813518 -12.9081955 7.7482343 1.4945025 -10.764748 -25.415743 19.27957 -2.7151368 3.0571983 -11.848807 -11.496435 -7.9159884 3.734743 7.619785 -1.853514 15.786264 4.4218307 11.525041 -6.152823 -0.72699094 -1.8719753 -1.2946856 2.9150052 -1.3364338 -9.361725 13.024198 6.1188827 0.049436986 -5.7578216 14.708302 -0.8598901 -22.019598 -0.2644608 15.926315 7.7937512 0.096215785 4.6103115 3.3390965 5.423632 -10.873136 10.86432 9.082271 -4.570555 23.84117 -15.662413 -7.9916296 7.004739 17.035807 12.874714 16.178806 5.3934555 -20.285936 -5.726051 8.693701 -31.388212 23.912643 12.150273 -20.479832 12.092566 -0.96882915 5.7257137 -17.210848 24.46628 34.978848 8.226695 9.964874 -5.4195943 22.412794 21.522411 -14.606801 0.8826363 7.75216 5.884947 35.686398 -9.690499 -13.555618 24.937141 -20.49965 4.602424 16.171011 6.6526213 -15.024206 5.1233716 -0.99641466 11.102664 29.755754 15.903542 30.62675 -6.7613645 -27.957136 2.224455 -12.817649 -0.6791207 9.373082 -3.7660222 46.522453 10.704344 -15.379514 -0.62459695 12.469878 17.683905 13.0342245 -5.2583923 -5.1179867 2.6165621 18.70072 18.064562 -3.9357371 -1.2459054 -18.406136 3.958141 -15.898883 -0.5392798 1.7786124 -6.9686713 7.305754 -14.572891 5.1446257 -2.5169497 10.00444 8.729272 2.9579325 11.7399645 0.8580709 13.237676 2.241787 1.5262411 2.887223 3.4446878 3.3055415 -1.4865925 9.11492 20.938549 9.643396 -1.6904615 -5.5586653 0.9636496 -0.49356192 13.98779 3.7842922 -3.450526 -13.688565 -6.745459 -9.260906 12.679596 -2.9914992 1.334461 8.055071 -11.876142 -4.5766854 -4.301031 0.79615384 15.649621 -5.801344 -17.049204 -15.667813 3.5241401 9.086021 6.0385585 1.3646519 4.10566 6.094037 4.363431 -4.9989223 1.218376 19.175863 -0.9539969 -21.941767 -9.612536 -7.0578084 -4.1375575 -1.8006891 -2.140705 14.375237 4.9602985 1.883884 -11.522267 -3.614834 -3.3691823 5.0030956 5.1831913 -11.665531 8.9950285 12.766243 14.307691 -0.73162735 -24.485895 -11.813804 6.5848784 -13.009221 -10.2234335 5.2553115 -0.6763712 3.159821 -7.409336 12.271295 7.381471 14.716239 -2.0117643 1.752055 1.833351 0.4583402 0.53565496 25.48026 24.437292 -1.2333455 -11.379482 11.2668 9.939504 2.8483264 -6.2735653 2.2248704 -0.6814234 16.214691 -14.380733 -10.248851 -7.757 19.869772 6.382077 5.28846 -8.240838 28.012623 -1.452858 7.5964446 -22.294195 -2.9308348 -6.5881705 13.141099 5.9451194	Beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a tetrasaccharide consisting of three beta-D-galactopyranosyl residues and a D-glucopyranosyl residue joined in sequence by three (1->4) glycosidic bonds. It derives from a beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp and a beta-(1->4)-galactotriose.
56927696	5.00906 5.256953 -3.7363229 -1.8595892 -0.42066312 -3.7030516 -8.860168 3.8477774 -6.7775345 7.085126 8.032611 -9.627433 -3.2935905 2.3672733 -1.2346963 -3.3550775 3.897607 -0.47163826 -5.9960184 3.2412817 -5.965536 2.8802533 -7.2815175 -4.069975 -0.90018433 0.6295669 0.47120285 6.715054 -6.034366 -2.8231573 -0.7071485 0.38125047 -1.468785 6.0103025 4.4093986 -2.738863 -2.9922514 1.6882229 -0.38676792 0.13572246 -6.628763 -1.9368738 3.7305388 2.8624728 -4.555736 1.8087583 3.619827 -5.503272 -6.8826647 1.01773 3.8836648 1.1924732 1.4269532 1.5115222 -2.2744524 4.145128 -2.5953472 1.0508152 -5.8581343 -2.8343823 7.009163 -3.7062323 -0.92821014 2.076247 -1.9070321 2.9548123 1.5948842 3.7779346 0.18161678 -0.049830392 3.0929677 -0.5511081 -3.5124543 -2.6898305 -1.8137755 -4.3198433 -0.22115812 7.5434546 6.2661114 8.7323675 -4.809192 -6.7020073 -7.254051 7.3312216 2.9390366 -5.344678 -1.7357312 2.3536596 10.607998 -1.4106941 -0.71230733 -1.0509753 -6.686871 3.2728355 -5.198644 5.5972133 -0.6178995 -4.6543603 -2.8880095 5.20555 -0.30160058 -3.1643836 -7.446528 0.7833993 1.7317626 0.13970612 -1.4906697 -2.6658676 -0.91133565 3.1039503 -7.0084324 2.1946154 1.040068 0.6150296 9.152869 -3.1339924 1.2225484 -1.299126 1.6378728 8.00105 2.0331237 -0.9974166 -5.953114 -1.748956 1.9021342 -3.3440113 7.77522 3.7378168 4.017307 4.1462536 4.261555 -0.5258043 -6.090462 7.562561 3.5584679 -2.2615092 4.954683 -0.6785584 4.265146 2.9749203 -1.7297509 -1.6724336 3.9676857 3.1947353 6.3029056 -0.24739651 -6.62747 10.975191 -1.2074564 0.91007453 1.2880691 -0.611984 1.6774733 -3.190131 -0.0138195455 -0.21262094 3.1042006 1.6176374 3.8685927 0.18167292 -3.2312307 -1.4229742 -8.569065 -1.5708903 -0.16882089 -7.192562 8.819844 3.343093 -1.7391171 -2.249771 -2.4393642 0.60661596 4.0304337 -1.6040975 0.3105867 0.29737175 1.6240776 5.491647 -5.001775 -4.4116535 3.4103029 2.5199287 -4.6805773 -0.18283963 3.6981094 1.4062791 1.7843633 -0.3857778 1.1069837 3.7289903 9.681819 6.3155117 5.2056813 0.7793192 -9.051259 1.1524783 2.561667 -0.6257424 0.8611046 0.75979733 0.5541191 -6.651321 3.5392132 6.5966473 2.9343913 3.2220917 2.382909 2.38082 1.9433112 8.07274 -1.9905696 -0.4787851 -1.1100107 0.7107516 5.6808767 -1.3589394 0.7735539 -7.183457 -2.5794675 2.485671 3.0190582 -5.4189987 -3.77698 -2.926228 -3.4702723 -3.3484592 -1.6670485 -4.419879 -2.5808864 3.2362046 -5.3250976 -0.22956714 -0.98126423 3.743865 1.1294274 4.524385 2.2519765 0.055314988 1.1367104 -3.3995447 1.0325104 -5.516478 -5.807989 1.1127082 -4.337082 -0.0040993094 6.799722 1.4092187 -2.2765806 2.412091 6.0570087 2.1546335 4.369651 2.6551118 -3.2148476 4.837174 1.6607515 -7.321891 0.72355235 -5.6409507 -0.4644028 -0.4411692 -0.63161397 1.9383203 -0.85159624 -2.6957178 -1.8238232 2.5131984 5.690105 6.286352 -1.6421072 -0.13716356 1.480094 6.6705804 6.521545 -2.7887616 -1.2040875 -2.969462 -2.5349216 -3.1067662 -5.1905613 -6.808061 -5.4015703 -1.1939286 6.5986485 -6.390118 2.6780043 -3.96008 2.265832 0.61404765 6.4355035 -2.819599 4.311769 -0.6816898 0.73877674 -5.66083 -0.6481503 1.024812 2.2915125 4.3813014	Guanethidine monosulfate is a organic sulfate salt obtained from guanethidine and sulfuric acid in a 1:1 ratio. It has a role as an antihypertensive agent. It contains a guanethidine.
10074	3.9361088 5.5407925 -3.5623841 -0.7166774 -3.9209855 -2.6086998 -7.4180293 -0.7188341 1.3168199 5.20317 3.2355535 -3.6873608 -0.68303823 11.790824 3.2590475 0.5331624 7.554477 1.0642831 -4.8617773 5.502432 -3.9575343 -5.0306168 -7.981952 -0.2636711 -3.8903203 -0.19850644 -2.1819372 10.126274 -0.012512259 -3.6424081 1.51484 -1.2185931 0.7134861 4.554224 5.6991525 -0.07795051 0.51256704 3.45563 -2.719621 -1.8549348 -3.5728273 3.0544572 9.235152 -2.5420797 1.3076967 -4.251366 3.875792 -5.432388 -2.5247555 1.0796313 6.5620437 -3.8747969 3.951892 0.52333385 -0.68098474 4.600789 -1.5407323 0.62706757 -2.6164312 -0.82631755 5.5979156 -4.488915 -5.097419 6.675106 -0.542437 -1.5195891 0.7428754 2.6623578 0.22963962 0.57695174 -1.9899373 0.24328691 -0.98176944 -1.643348 3.3757 -2.4872513 -0.5368391 9.921371 5.127684 5.358159 -1.5226189 -3.1372845 2.6574159 5.179531 1.9811107 -5.28496 3.0066178 -4.3377566 11.30629 -5.996695 0.62120694 -1.5072514 -1.3772594 -0.91640353 -4.0132933 4.993966 -2.1783652 0.2995748 -3.708674 -1.7067142 -0.6197969 -8.209289 -6.679008 -1.4018393 5.254885 2.6577194 -1.2064177 -6.676441 -2.5718486 5.0904446 -3.7772133 0.25547153 0.15692508 0.0008714646 7.7533846 -2.3112779 -0.4150977 -1.6132433 5.8295927 3.5442379 1.4596393 0.43559164 -3.8683844 -0.41554788 7.0330224 -8.947271 6.8990436 3.783626 -1.9843833 7.0115247 3.6741428 2.0245655 -8.436375 2.0512526 9.579359 3.6608388 3.8035502 2.4059823 3.273409 5.9038167 -1.8910489 0.13112958 0.2749531 3.1739275 1.871435 -2.5532386 -3.9829454 2.9118001 -2.850511 -0.292804 0.4450385 -2.9623132 -6.694888 1.0990148 -0.79326755 -0.6273904 4.0018206 2.4088929 2.0103571 -2.341023 -3.2405095 0.2895287 -5.8177834 -2.5973606 -2.4747171 -3.5854638 7.429796 2.3027668 -5.12437 -2.6035903 0.07518183 1.6318258 3.7664828 0.00065321475 -0.081689104 -1.4523124 -0.98257416 4.0323277 -1.192784 4.4581113 0.9921929 3.59327 -5.2733946 -2.5712705 3.2931073 -1.4191141 -4.4280787 4.566397 0.31473097 1.8104302 4.992706 1.3376864 3.0619628 -1.4276061 -0.77685255 0.5065043 5.0598774 -1.1778376 1.4274932 2.6359816 2.5963464 -3.5594985 2.319461 4.6201057 3.5613775 4.2918878 3.3803825 -3.3301392 1.9705876 5.0300665 1.3125366 1.3110977 -0.7657316 -2.475439 2.3401706 0.89046925 -0.021729209 -2.0123265 -2.5035524 0.030731391 5.1676855 -7.6799817 -2.011707 -1.8146124 -2.2378387 -5.769896 1.6947517 -2.0367732 1.8359019 -0.7177247 2.1140838 2.021596 6.4053364 -3.4911585 2.133266 2.4244561 0.12226612 1.3118451 -0.20453113 -5.6762886 -3.1794972 -5.8270836 -7.175769 2.093974 -4.125159 -3.3260272 2.1101875 2.7053943 -4.205896 -4.8526073 3.1527417 3.7451537 2.7604294 0.91114223 -0.38744724 3.563349 4.1529965 -2.7867913 0.5935304 -3.1867144 -5.123186 -0.2948737 -4.842402 2.218353 -6.504328 -3.9338107 -1.5834801 -1.760709 1.3567545 2.5855424 0.5051613 -0.12255278 -2.5867963 6.298076 6.356102 -5.151893 0.26366484 1.3195983 -3.5742698 -4.29141 -9.548489 -2.8242917 -4.4303246 4.914263 2.793925 -5.7974057 -4.439332 0.07480894 3.5579488 0.6724365 -0.078666836 -0.5033472 9.316427 0.058770716 -0.2824525 -7.4984 3.002539 -3.0240936 -1.5551972 5.8585854	Beta-erythroidine is an organic heterotetracyclic indole alkaloid isolated from the seeds and other parts of Erythrina species. It differs from the alpha isomer in having the double bond of the dihydropyranone ring located beta,gamma- to the lactone carbonyl group instead of alpha,beta-. It has a role as a muscle relaxant and a plant metabolite. It is an indole alkaloid, a delta-lactone, an organic heterotetracyclic compound and a tertiary amino compound.
17732	-2.2567875 6.074943 -3.3494303 -0.8938226 -0.37588915 -4.8744054 -4.391719 2.1710923 -3.3142066 1.0170988 2.67854 -3.8624725 2.779903 6.3489513 2.414389 -1.7178028 2.878977 3.041157 -7.7236843 2.9632032 -3.6861 -2.790904 0.50838405 -3.9714026 0.25338784 -1.4641784 -2.4957833 4.242216 -2.190494 -5.062122 -3.1109936 -2.6914668 3.3374796 3.669909 0.008075532 3.3605433 1.9369029 1.2355894 -1.3113737 -0.38752672 -0.7454339 2.4240499 3.4935164 -5.7067466 -3.3643682 -2.9555807 5.648191 -0.2846831 -2.3428557 0.9586414 6.902461 -0.10161631 1.8335712 3.370492 -4.7016487 -0.25696507 -3.4428234 -5.305164 -3.5748625 1.0127933 -0.43373802 1.3123738 -0.6960078 2.5103614 -1.9113436 1.8188782 -0.6101288 2.5133798 -2.119986 2.1225588 -1.4268553 3.1593244 -0.81151587 -0.5153289 0.17254424 -2.937442 -2.1478097 6.4382396 5.296767 7.5742264 4.1374407 -3.9147456 2.5673535 2.1377935 -3.0190208 -1.8230546 3.406498 -2.5287104 6.557761 -2.3651793 -0.24807042 -6.043436 -1.1462263 1.0583806 -0.51722383 3.2973993 -0.20732197 0.22754285 -7.545122 -0.6559623 -4.1372747 -3.584694 -5.0673656 -2.2501078 5.9931197 0.94219136 2.5529852 -5.2898197 0.012836635 2.631032 -2.0922115 -5.3349686 -3.9023097 -2.4616542 6.6255393 -2.1178594 4.524993 -1.9777787 1.0812489 4.9542365 -0.14408596 -1.5994539 -8.285222 -2.8515522 9.258978 -6.434643 4.073263 4.157105 3.1933033 3.2057672 4.81062 -1.1315674 -6.3654757 0.079396695 8.071383 3.3806608 -0.94123197 -4.09981 0.24380288 5.3514895 -0.88888115 0.2439668 -0.11788878 3.8578818 9.415253 -2.547251 -2.369569 2.0982985 -4.4869924 0.38282204 7.600953 -3.957063 -13.352179 1.8352883 -1.7745061 -1.3441634 4.2796173 -0.713779 -0.38635638 -8.12494 1.5453211 -0.47172824 -5.52965 -1.1040673 4.342532 -2.6070073 10.569368 3.340741 -4.33776 -5.3171215 -1.395835 -0.51273614 6.034312 -2.0585227 3.1998177 -5.013075 3.8773015 -0.4420799 -4.8298883 2.9894104 5.475726 -1.0719154 -5.7757163 -1.9720156 4.1632185 -0.75898874 -7.2943788 5.1427064 -0.58564126 -0.6650707 8.247241 -0.4845432 -0.7413896 -3.347355 -4.851736 -1.3956348 6.661227 -0.43564054 -1.7883953 -0.89460695 -0.022881858 -9.955903 2.4067678 4.081284 1.3497686 1.309363 2.3879232 -4.041827 5.864251 3.2467518 0.5213894 8.106621 2.892967 0.19983879 6.7991776 0.5379802 -3.1273336 3.113642 -0.90159506 -2.0941923 3.9076736 -11.295147 -4.82762 -4.203257 -8.172549 -1.5351737 5.502041 -3.3132906 1.4453058 -3.905591 2.6303215 8.8057575 3.8980176 -1.5116558 -2.72523 -0.9377979 -2.4333565 1.4583489 2.145871 -2.897362 1.328058 -5.948564 -5.068971 1.4622109 -2.4045737 -5.2038617 3.1421535 0.31960356 -4.2593036 1.8666095 4.0190187 5.6862407 1.5343354 -0.5398081 -3.9865084 1.5749791 3.8353953 -4.1101646 0.42653635 -5.9534893 -2.1817553 -2.5235934 -7.846036 3.888549 -6.785663 -3.0778847 -1.6273675 0.28053766 1.5559742 3.348431 3.3900425 -1.8836813 -0.71761084 8.992122 8.333842 -3.8968816 3.9471912 6.882052 -0.9070463 -2.910253 -7.6935315 -8.790011 -5.9061666 7.3149433 4.3340716 -3.3964574 1.7080595 0.7605384 5.633672 0.1569497 1.1305507 0.3733336 8.266048 -1.5062611 1.7572546 -3.547045 3.9369235 -1.9220179 1.2713176 4.1175485	4-hydroxyphenytoin is a imidazolidine-2,4-dione that consists of hydantoin bearing phenyl and 4-hydroxyphenyl substituents at position 5. It has a role as a metabolite. It is an imidazolidine-2,4-dione and a member of phenols. It derives from a hydantoin.
15613503	5.7395353 5.895568 1.3766767 -4.749188 -4.782977 -6.2667704 -6.993163 1.6390437 -7.801993 7.7548904 13.415033 -4.4434853 7.877872 4.110255 3.988937 -6.4502025 8.140432 1.5938934 -10.769051 2.7604249 0.12886629 -4.6630054 -2.6066625 -5.3764877 -7.779437 -0.41095823 7.9163194 12.641636 -3.1703625 -6.9139585 -2.3930557 0.17565079 -2.7644207 2.6109378 12.798233 6.1551924 3.6432984 -0.74743354 3.828046 1.9418776 3.9923651 -1.5918665 0.07592955 -1.815217 -0.3190275 5.9376116 -0.07768096 -2.1174862 -1.9041355 -3.4292347 6.5117984 2.9950044 0.3795368 2.5145695 -1.1069273 0.067056954 -5.628155 1.2524366 2.4184663 -2.9438581 3.9991784 0.37545225 -2.1078043 4.662666 -1.9581752 3.7065144 3.3453102 1.7490647 6.1458907 -8.817638 8.043973 -0.0014454238 -7.842694 -0.68406993 -3.5355885 -0.93720436 -8.462816 5.725857 3.8621242 6.1356144 -3.3488672 -0.25146496 -0.29238105 8.5649805 0.40397024 -1.5385932 -6.882242 -4.2304063 4.707576 -1.7132523 1.3401952 1.4320676 5.4080334 2.13364 -2.2480767 0.13618475 -0.1068031 -1.6749784 -2.9832964 -0.039366886 4.2277575 -2.7252743 -3.8159382 -1.6794664 -2.5119455 4.4161406 -2.0171309 -0.70905876 4.1197567 1.2160447 -2.7422178 0.60829294 -9.560419 -6.233893 -0.8232697 -2.2745452 -5.425101 7.612176 3.5036767 7.653887 7.1419244 -2.7818315 9.486112 0.29606375 5.398571 -11.169049 6.8604894 4.743022 -2.5683472 4.101795 1.8127224 -2.3860457 -6.06077 3.58856 3.279832 -3.816017 -0.67424357 -3.080659 9.385414 6.3893256 0.6598557 0.445425 2.4151423 3.9444108 4.6810393 -12.868383 -4.7924376 4.6174498 -2.751009 -5.0510287 -4.2908926 -0.7538851 -5.699773 2.899051 6.0017776 -4.7477036 -3.9622993 4.212144 8.751596 -2.3612242 -6.584887 8.145292 3.509025 -3.4167004 5.758709 1.748859 0.6313738 9.173483 -3.6649246 -0.76028574 -1.1530912 10.767491 -1.5421686 4.1199784 -4.027887 2.288881 6.62584 1.9782419 -1.2231665 -1.4483187 2.9463184 -1.1960477 -7.5947876 -2.3719616 0.066999495 0.46427107 -7.4259667 0.020921469 -2.19914 -0.5164932 3.9751544 6.3225217 5.3193626 -2.712653 6.098931 6.1236334 8.90588 -3.0778403 5.413166 3.8853312 3.302679 2.462648 -0.13156685 0.39482608 -1.3600955 -1.923169 2.6255014 -4.2939053 5.6119537 -3.351419 -1.5479553 4.206719 6.3192163 -3.208775 4.5204644 -4.6842937 3.3590937 -5.30518 2.0404165 -0.15464792 0.49582747 7.6378603 -5.1066294 0.63315874 -3.423831 5.926818 -2.6500375 -0.06936306 0.7187095 4.4815874 0.7838142 3.5110972 2.1144693 -2.7302349 0.9896059 -4.2239184 -2.9494095 -6.879053 -4.82342 -8.570984 -4.463874 -0.063652515 0.18739851 -3.8902516 -1.8290743 6.4681125 -4.130383 2.290114 -3.4685335 6.111122 2.1283667 2.3687782 1.8110416 0.84878004 0.6417246 -4.2799163 5.227987 0.5280874 -2.940632 -3.6450484 1.266601 -4.9979277 -4.117508 -2.7617798 -3.6541352 5.504509 8.819258 2.2755194 4.7579074 -0.9437057 -3.2403333 -3.6410284 1.087024 2.778173 -4.274403 4.8999033 0.69994456 6.687504 2.969653 -1.0953919 -9.850324 9.407363 -5.060648 1.3558381 1.9132984 3.0815077 0.22439143 0.5935894 4.110786 6.632345 3.1131124 2.7672832 -0.7329614 1.6256483 -1.8906219 1.0598655 -1.9047259 2.9339397 3.4666123 1.6540592	4,9-dimethyldodeca-2,4,6,8,10-pentaenedial is a 1,12-dialdehyde compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions and methyl substituents in the 4- and 9-positions. It is an enal, a dialdehyde and an apo carotenoid.
53477574	0.03583163 13.491298 0.5747005 -18.032516 7.6682067 -18.170055 -8.941446 16.142614 -11.615533 8.051567 13.116681 -18.147463 4.852842 -7.1803293 -0.25139603 -13.95901 -1.6672832 3.474238 -22.067665 9.656071 -18.717224 -15.652827 -6.737989 -26.24225 -5.303207 11.736308 8.851578 12.754734 -13.453112 -17.489548 -4.113831 -10.247102 3.9074478 14.052886 6.9632244 14.640381 -2.581245 22.347584 -1.4786708 20.412386 -8.560513 -8.504585 -1.8392096 -3.981001 -20.22129 -0.55909646 3.545573 2.1964202 -8.938054 12.760619 16.691574 6.250118 8.109423 11.802976 8.308146 -10.108334 6.147374 -5.181534 -3.8098252 -5.448168 -2.6461685 -9.177785 10.602576 10.566387 -1.7174271 8.053249 4.5604916 4.0039806 -0.21693513 3.0743628 1.2850121 5.233741 -12.576735 7.2514744 -8.430734 -2.652726 -7.6481137 4.9543514 9.124124 14.492854 -14.950063 -13.58448 -4.5111027 10.962323 7.8958545 -6.0113044 3.203432 7.147631 17.84741 -3.3357365 -1.5883006 5.7366977 1.63982 9.096476 -0.74348897 -0.9570412 3.5758286 -5.688827 -7.063337 9.0756855 4.3720145 7.9329777 -11.271714 -6.8832498 -3.6601105 -0.10231112 2.5240095 -5.589803 4.3753047 14.794429 -14.648388 -3.8704765 -16.996014 2.2485867 10.297659 -7.87402 4.232656 7.064165 4.780657 21.242706 14.884699 -0.88240427 -17.447971 -4.9750767 12.544996 -22.271938 18.309784 20.3673 0.8950968 11.802254 25.827587 -7.387143 -13.405827 14.622427 15.574657 -2.6651506 -3.1761127 -7.6115303 26.31747 5.086933 -3.9534903 -3.9432826 4.1875434 17.661488 25.690144 -26.066847 -5.292499 18.285154 -19.68379 3.0752764 14.675047 -4.070644 -14.411841 5.6088986 -7.807511 2.017768 18.622477 11.594625 17.674528 -11.143333 -19.363918 0.75330436 -11.287711 -15.976084 17.026167 -12.137307 21.537006 15.195805 -14.692712 0.3101732 -3.081314 9.958155 6.635446 -1.6988598 3.789407 -7.9530396 27.667599 13.940122 -25.898516 -25.141306 18.297281 -3.9622822 -13.590293 3.384417 15.732567 10.0185 -10.8116665 4.0700336 7.0451045 11.70989 18.220007 16.68584 -3.0493155 -6.3281317 -14.519828 2.5154824 8.091782 8.75747 3.846443 -4.2428746 -14.972888 -17.782827 8.721456 11.943424 -2.4338565 -9.899113 8.663782 4.424162 11.403455 10.699157 -3.7133634 8.838048 6.4231787 -8.428214 8.495845 3.0348604 -17.419981 1.4128507 7.400664 -3.8377013 0.6343041 5.50978 -15.217926 3.4302773 -28.684238 3.6255786 1.6339431 -0.3389781 -8.907315 5.2230177 -2.6551535 11.597736 -13.163134 -10.454709 2.7928782 4.644337 11.765064 0.9876191 1.7933602 2.6878154 9.956364 -5.3218675 -3.3358085 -3.641224 5.589911 -5.931721 7.3889728 -4.0273576 -11.53735 13.476825 17.599648 8.076859 4.195957 3.152863 -13.202897 -1.5047067 19.523933 -17.633886 0.19446261 -13.476118 3.7486353 -16.714191 -6.2191052 -0.1376574 2.4916427 -0.80170596 5.345503 6.189782 16.773058 -3.676031 -5.7159963 -1.0152478 11.38335 16.001707 19.138433 -2.0147796 0.18014903 0.52924764 2.6801996 -5.669611 -16.622368 -7.790278 -7.847275 5.0783787 19.00107 -2.3465152 5.747223 2.4382498 13.389911 -2.631503 24.250038 1.390176 12.898401 -3.1337252 5.350348 -15.975691 10.891321 3.0697272 11.332039 11.677899	N(6)-(N(6)-{6-[(5-nitro-2-furoyl)amino]hexanoyl}lysyl)lysyl-N(6)-[4-(indol-3-yl)butanoyl]lysinamide is a tripeptide that consists of N(6)-lysyl-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups. It is a tripeptide, a C-nitro compound, a member of furans and a member of indoles.
72551459	13.547035 28.049183 9.127483 -17.070374 5.9378843 -29.878857 -12.363449 18.829695 -8.852861 22.4769 34.21636 -22.552406 4.954931 7.2594886 7.4183187 -15.75703 8.968561 10.215476 -44.9013 12.91476 -22.66115 -18.647137 -16.114128 -31.893543 -23.507872 18.005964 6.468579 32.94681 -15.82901 -21.83144 0.034753554 -10.124785 -2.6901257 20.859137 37.0783 18.393726 0.86354315 34.75313 -1.6492534 13.791212 -10.761164 -17.219995 -6.956349 -9.968419 -28.888727 4.400027 5.852622 2.5094705 -7.9587107 13.566823 34.468143 7.1582503 23.744946 18.365322 22.646242 -16.596178 0.5800817 -1.0478787 -7.3384457 -17.435812 4.77901 -25.715773 6.379097 31.185495 5.462026 0.7349763 8.245188 0.97300214 11.765856 -12.485918 5.009835 1.7252567 -23.975075 12.125556 -3.83719 7.176284 -21.053148 19.049599 11.773954 8.524294 -15.81531 -9.334181 2.4435396 22.592867 5.8844175 -2.6123054 11.307594 7.9367127 32.0463 -21.2797 0.36418176 6.46675 19.11638 -2.2762713 -10.438068 -2.863256 13.755172 -0.7483484 10.09382 13.648133 17.013718 12.697307 -17.779398 -1.5134261 -15.859089 6.928298 2.3972037 -0.11973368 15.927564 32.979733 -25.003628 1.3411506 -27.446142 -9.422929 15.129097 2.2768903 -13.550359 10.429473 24.332455 27.347923 40.75962 -0.9614435 -22.243668 0.7337732 24.690681 -51.36231 40.066166 34.92962 -7.0040536 34.659214 28.09218 -14.583308 -22.272453 21.757648 34.805256 -5.02923 15.992546 0.43706447 41.956074 18.544239 -6.5111785 -4.9112706 8.760126 22.400702 39.463814 -44.686863 -11.285672 42.122402 -33.728836 0.25032002 14.646149 -1.3085552 -33.994587 5.04389 -11.469281 8.469674 17.475006 33.38356 43.282066 -13.626317 -27.18557 10.911629 -23.416866 -19.10194 24.56893 -7.9388137 28.3371 28.285316 -22.430664 8.59234 8.298584 23.24128 8.193823 -2.6389806 0.30707374 -4.6379485 40.59374 12.836844 -12.741066 -16.693127 1.9436659 3.98965 -12.695517 -3.7413929 22.222303 4.89707 -7.9910927 -5.1619005 10.827215 11.79362 15.835164 29.193754 1.0556573 -4.7193832 -4.045342 12.408297 9.417142 3.5845335 7.232352 3.12167 -11.9361515 -8.5141 14.71754 16.84121 7.8139014 -7.547502 4.150406 -9.376683 15.852979 8.209972 -5.3984065 5.678864 12.412059 -12.095378 3.4086728 4.7110744 -5.2105136 -1.5817144 22.5535 -7.2051415 -8.424721 5.929522 -18.12292 11.936683 -42.205715 -2.690244 -15.402113 -4.3492613 -7.170922 8.806733 3.3333712 15.6879425 -8.77029 -14.213339 4.482897 1.7144535 34.05077 -8.247453 -12.42283 -10.108474 3.3522403 -4.736092 2.6471424 -11.394498 12.560785 8.566072 2.072521 -6.943476 -9.465145 18.503063 25.249514 8.163394 4.3067875 3.2673142 3.0986485 0.058406115 18.007624 -25.84007 -18.800278 -13.265806 4.4376607 -15.021195 -7.8130364 -10.18786 11.754704 -2.3915107 13.951753 -4.5727243 22.651089 -9.855385 -9.564555 1.1510636 13.432506 2.907625 16.835674 25.290443 -3.236044 -12.234112 14.376841 -4.8260965 -7.741579 -0.22133031 -15.542032 1.4822165 24.39213 4.149716 2.1030457 -12.918797 17.333292 7.934805 23.480108 4.177745 20.451984 -6.0095243 11.249816 -18.683819 3.4966922 9.918475 7.7759204 11.049212	(2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA.
16061229	14.016765 11.134737 0.94589514 -12.180502 -10.788899 -10.011876 -13.467524 2.0821512 -8.049407 15.713697 24.592113 -11.260792 10.325279 16.779305 9.816351 -10.338714 19.178598 -1.6894048 -20.874117 6.000432 -0.26638126 -15.942238 -8.362125 -10.867096 -13.750811 2.9308846 13.453558 28.619173 -5.5504375 -16.887579 -2.125754 2.6834075 -3.7377858 8.818875 23.71123 7.6177793 4.3530283 2.0611799 0.23859048 1.4462911 1.7711786 0.9436432 10.166085 -7.720701 -1.6911235 7.5119205 0.34063214 -3.5569975 -0.9122477 -1.1708546 13.858974 -2.35362 2.957585 5.438972 1.0439445 5.3737955 -4.9166975 5.9131546 1.37326 -5.0250363 11.381171 -3.6179433 -6.33148 15.158087 -5.7957287 1.1795311 3.9039183 6.571347 5.107785 -13.25855 10.540102 0.41016006 -21.13152 -3.6756186 -3.0552328 -4.9465356 -14.230637 13.990822 11.417149 9.706711 -6.341862 -1.0957823 -1.7655821 17.650803 1.74299 -3.1978707 -7.5498557 -11.300113 13.9514 -6.702977 2.4214118 0.7726063 7.3889437 4.04928 -2.7428482 5.202425 2.1693087 1.5253237 -8.142462 -0.7996004 8.7806425 -14.705551 -11.028714 -1.3364742 1.6511387 10.063337 -5.958347 -5.5559764 3.2878232 6.875197 -6.762216 7.655272 -13.207117 -13.714706 5.1188293 -11.12971 -6.134456 8.541138 9.31762 19.417759 12.497508 -0.971687 13.523313 1.2093356 12.22268 -22.4176 14.629162 7.508116 -5.828405 13.27844 3.563842 -1.5174932 -18.750963 6.541218 15.348597 -1.7638595 0.6025123 -0.40391654 23.800205 20.032158 -5.4874744 0.71846676 0.49066693 7.732418 9.376247 -28.306637 -14.752173 10.211884 -8.84156 -5.1304455 -9.546101 -2.2187316 -18.145185 8.155233 10.125402 -9.898651 -0.6717324 12.961437 17.301725 -11.449206 -13.656068 11.600962 -0.8383181 -8.066558 1.371239 3.3134823 7.6652036 17.364704 -10.577242 -2.3274167 0.3677062 19.178526 -1.8824993 8.727531 -8.798818 0.023969322 10.089204 12.57965 -2.7313864 0.44395792 2.0959036 -0.47490218 -16.817957 -3.2786028 1.1763265 -0.831121 -16.795164 4.169291 -3.2480636 1.3038194 9.731643 14.3883 8.942864 -7.8373256 11.340037 9.369861 16.156866 -7.7369905 10.240804 7.6926775 9.61337 3.909315 3.1441417 7.5696263 -3.7824454 -1.9453036 7.1187673 -9.964715 10.977288 -2.4933596 -0.63488525 8.152378 6.14385 -5.8401656 9.202778 -3.6192515 4.653661 -7.1117682 2.9530866 1.2563016 5.1763854 5.6997585 -10.913915 2.7579248 -10.720449 3.4052067 -1.8192765 2.1904707 2.5732272 7.880476 2.3013566 8.309906 3.0480878 -9.402872 2.1288862 -5.1310725 -1.1994677 -9.275116 -7.818961 -18.659122 -6.3898926 1.6656762 -4.8957906 -4.7435126 -5.058982 8.034509 -3.4732249 5.4669604 -5.8736634 4.3197713 3.6424608 4.8747787 -0.74393994 1.9095464 1.6755836 -1.5481313 10.693121 -1.0420504 -4.3127337 -7.248235 -3.7452614 -7.888094 -12.336871 -0.96696144 -8.644472 8.132466 13.251162 3.2120938 8.380919 -3.382305 -4.5143003 -5.3434668 1.7194713 11.207444 -5.4876957 5.0590544 -0.6804398 10.953445 3.1541429 -4.223299 -19.35696 13.786384 -5.0886354 -0.05649568 3.653022 -0.3569915 -5.939945 2.3723035 13.241719 12.611094 7.459227 3.3963513 8.40327 4.1732116 -7.0370164 -11.37922 1.09227 4.1696677 5.77039 6.5053024	Parasiloxanthin is a carotenol that is 7,8-dihydro-beta,beta-carotene carrying two hydroxy substituents at positions 3 and 3'. It has a role as a marine metabolite. It is a carotenol and a diol.
53355586	1.2564888 10.06145 -4.516726 -5.1349964 -5.9145007 -11.3214655 -10.284109 2.2058072 1.0624228 8.558008 8.250822 -4.5806355 -1.9116753 13.223026 5.9415994 -3.072972 13.511434 -0.9354314 -17.433601 7.1010594 -3.938753 -12.219764 -5.9818892 -2.2679582 -5.334091 -1.6289393 -1.2880666 15.48442 -0.4089027 -12.349666 -0.011298537 -3.9983003 -0.65315986 6.534075 8.673615 2.7519085 2.500038 7.733949 -4.8846765 -0.3151561 -8.04558 9.701632 11.732509 -9.416831 -3.8922374 -7.8480406 4.3594327 -2.0939155 -3.205916 8.294447 13.840951 -6.0849113 7.4855614 1.3359199 2.4490292 4.2241354 -7.3866444 -0.23075202 -7.2373223 2.3433022 7.44065 -4.203806 -3.874603 12.325281 -5.7421975 2.2247667 2.69483 5.103555 1.342557 -0.80054176 -5.4203587 5.707146 -10.34219 1.5218682 1.8950286 -4.311565 -8.554777 11.991577 7.12053 13.946657 -1.4087682 -3.446381 2.8765764 6.6861024 -2.911403 -7.3335013 5.2720957 -7.1300406 14.798775 -3.5150042 0.9984225 -5.0332212 -2.3044052 4.218247 -2.3244245 4.4770207 1.3593842 3.4215746 -10.694159 -5.861334 -0.6252155 -11.815306 -10.500611 -2.1153963 9.230783 4.668256 -2.0113914 -14.854702 -2.8099468 5.6159463 -4.72634 -1.1972139 -2.6869802 -3.760755 14.028073 -7.1885605 5.529067 2.5377626 3.963812 9.976549 1.390162 -0.06937234 -6.5608053 -3.0496664 14.241849 -17.468824 13.17522 5.8374267 -1.1148065 8.000174 8.253357 3.3264353 -16.042988 7.9194326 15.070245 7.165385 -0.6652875 -4.0550632 7.1992455 13.614667 -5.550642 -0.9017414 -3.0170383 3.2203603 12.288849 -10.854929 -6.241684 6.0431204 -10.595159 0.1579297 6.5332794 -6.174409 -18.085629 5.2616773 3.29228 -1.8784556 8.238941 2.786907 7.6713634 -11.627517 -6.6069527 0.7813974 -6.661552 -3.884751 -2.5050728 -1.5395643 20.478851 7.4355855 -14.688271 -6.657658 3.2606678 5.024309 6.8635983 3.0598397 -0.9921597 -7.5141954 4.9672174 8.172807 -6.952692 -0.34905317 3.5244093 3.1829512 -13.36444 -1.8657122 3.6240635 -0.7934343 -14.799734 6.90191 0.44810772 1.1720922 12.065781 1.0794439 1.085151 -4.180894 0.022504836 -3.8769383 11.757461 -0.5506056 1.1646309 3.6385775 -0.22343084 -9.567581 3.2494228 12.276882 4.3703294 3.8165915 8.216569 -2.159093 9.71532 8.744776 0.5015901 5.371001 -2.003398 -6.4694524 4.1608768 2.8297663 -2.7774649 1.682683 2.4237003 -2.270581 5.154872 -10.891398 -8.840268 -0.4628182 -8.694447 -5.204028 2.0792737 1.2358332 4.2115965 2.2854013 5.339141 10.682562 5.6718273 -3.68614 -1.945826 1.6295578 0.20936157 -0.62157017 -4.673779 -8.781253 -3.9686296 -2.0338907 -7.9949183 3.1769598 -5.7393265 -7.2781396 2.3336935 3.2888231 -8.146109 -3.6771955 4.5178595 7.5019436 -0.52437687 -0.28847155 -2.5638738 6.601902 4.932836 -4.5024104 2.9662235 -2.9601433 -8.252459 -0.052975424 -9.010229 -0.4356805 -8.793516 -5.717774 -2.8045442 1.4567044 2.9994287 0.9264819 3.2413173 -5.979958 -0.6698985 13.511362 13.061534 -5.842871 0.59231853 7.438464 -2.3288126 -2.482106 -15.205537 -9.3496065 -3.8792205 9.97696 2.0003355 -7.2302194 -3.6963816 -1.8065115 9.60615 2.5790057 3.4990792 -0.6534002 17.50865 -0.5667519 -1.7203989 -14.0903845 4.949794 -2.8389175 1.5117393 10.875473	(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-en-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a benzoate ester and an epoxide.
135563681	2.047829 3.605124 2.3237226 -7.477672 0.7434557 -5.548309 -1.9001505 5.85358 -5.0018516 2.6118453 5.182761 -7.1093397 1.027565 -4.5476704 -2.4480543 -4.6454763 -2.4750843 3.822636 -7.6759396 -0.05319965 -6.694206 -5.596141 -0.7289506 -11.627245 -1.8511322 7.0495367 2.192655 5.6708884 -5.1253757 -6.1193233 0.28776938 -6.2572303 -0.27940956 5.863673 5.006619 5.3039274 -4.3255396 11.834143 -1.5077868 8.989961 -3.1683013 -7.605443 -0.28448054 -1.2090282 -8.882153 0.3662629 -2.2444158 3.0742633 -1.9653466 6.1905546 7.247974 3.593696 5.041624 5.781361 5.1616163 -5.1207175 2.9908557 -0.88344955 0.35216644 -2.2912328 -0.8503301 -8.44026 2.111438 9.137526 3.8471184 1.5530518 0.76075417 -0.8537955 2.479628 -1.424456 0.26425907 -0.27481842 -5.200296 3.7607384 -3.5488777 -0.4600097 -1.4421185 2.7788594 0.30866742 2.1149642 -7.034434 -4.044781 -0.6537061 5.768353 3.0213 -1.4204835 1.8310168 4.2395716 8.713734 -3.2679985 1.8155676 5.700549 2.949547 0.85371864 0.16951776 0.052929677 1.9311678 -0.57552433 2.3687546 5.8868384 4.8281345 3.6841416 -4.8549266 -1.8205668 -6.673697 2.8476052 0.48680484 0.86057204 2.36519 7.8255997 -4.747981 3.2972784 -6.8737783 -0.42526415 2.0453944 -1.0634212 -0.35770977 3.2997408 5.1631985 7.7854047 9.586802 1.9331441 -6.528146 -1.4835685 3.4777339 -11.105169 7.140827 10.155463 1.5332376 4.9925337 10.476952 -4.8978286 -4.4708686 4.812355 6.2052636 -2.0955968 3.4364185 1.3487506 12.933317 -1.0766697 -4.827903 0.56955063 0.6917696 5.8809767 10.401098 -12.9877825 -3.8230298 8.953732 -5.989554 1.37802 2.5948505 -0.049970254 -6.167047 1.9306939 -4.24319 2.4501803 6.710543 7.741135 12.087196 -1.127331 -9.950147 2.0303624 -4.9533515 -7.362423 6.4169803 -1.5938554 6.519764 7.729808 -5.2247944 5.8283706 2.5156915 7.955859 -0.78802097 0.9192831 -1.8554001 -1.349718 12.180163 6.159559 -10.568311 -12.992841 2.9068806 0.89263046 -5.1866326 2.936245 6.0696883 3.4690654 -2.80302 1.1734431 4.604422 8.356258 3.9680936 11.448589 -1.8068672 -1.0689356 -2.2748706 1.2945327 1.4647843 6.433085 3.9990792 0.014854163 -7.1362343 -1.4576596 3.4091535 4.499885 0.09233976 -6.804546 2.0731363 1.7233866 0.99582916 1.8265451 -2.9156127 -1.3611419 4.307487 -6.6691 1.8539588 0.06786123 -8.483689 -2.559585 6.6763873 -2.0473018 -2.0695653 5.402513 -5.255433 4.2714195 -15.622873 1.5253844 -3.5116856 0.9550936 -7.109161 6.267869 -0.5727532 1.9816743 -6.6443133 -4.0316887 1.504236 0.5553274 9.4604435 0.026916564 -3.210991 1.6253971 0.96563363 -2.3247452 2.122552 -2.3334608 3.9794698 1.3750612 2.2030272 -1.4870601 -4.187265 6.113501 6.862223 0.21606061 -1.5784118 3.0583794 -0.21104598 -2.499647 6.673115 -6.204449 -4.515828 -4.242895 2.148025 -5.842457 -0.56162226 -3.0701702 4.104038 0.29906043 0.718256 -4.6373377 8.255478 -3.573926 -4.088032 -2.5125332 2.7283833 4.129686 2.0626192 7.604521 -2.8970125 -3.4552274 4.063619 -3.49688 -5.0250716 -0.7763678 -2.417491 -1.9278028 8.58244 2.9218771 1.7529638 -0.11128824 5.666563 3.77987 10.423287 1.4031136 5.9691315 -1.5391996 1.8367759 -7.6387763 4.037034 -0.4413866 5.575826 4.465671	N-hexadecanoyl-(2S)-hydroxyglycinate is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexadecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is an organic molecular entity and a N-acyl-(2S)-hydroxyglycinate. It is a conjugate base of a N-hexadecanoyl-(2S)-hydroxyglycine.
56927938	5.8381996 4.6826196 -1.7414374 -2.78652 -4.514147 1.0856664 -4.898237 0.5403936 -3.1691186 9.006924 8.801315 -5.595228 1.1407793 9.706914 2.0522692 -1.2035604 12.603267 -2.267006 -6.1706023 1.671032 -2.361905 -6.0416865 -6.75524 -1.2252485 -6.644612 1.2038357 0.7034816 13.492665 -0.27053034 -4.0233445 0.879601 1.3880109 -2.7557516 3.7414298 10.256042 -1.0521611 -0.65799075 2.9679708 -2.2501984 -0.49378484 -2.4002404 -0.5069436 9.241569 -3.8020313 -1.9889414 -1.8036975 0.012449712 -1.9733758 -1.5804834 2.364347 5.4032598 -3.7632816 3.444612 2.5699751 1.4331818 7.0284085 -1.1512306 5.5854983 -0.41492173 -0.55021125 5.475089 -4.1384006 -3.4622147 11.027889 -1.5263071 -0.4116553 2.5649178 1.9965733 4.3914275 -4.3383627 -1.115509 0.7569147 -5.9010725 -1.8588786 3.2038386 -2.1188018 -1.5386497 8.444671 4.239656 3.0592906 -4.3814034 -0.3570039 -0.7190348 7.850817 2.822024 -2.5441608 0.61033976 -5.4188924 9.0147915 -3.9023168 1.765298 1.352381 -1.0589178 2.7158911 -2.0771997 2.8737414 -0.72248024 1.2054249 -2.7765622 -1.1822312 3.496661 -8.483399 -5.145635 0.81298554 1.2992871 5.342146 -4.6667814 -6.2363844 -0.931161 6.353664 -4.865049 3.1712193 -1.7256093 -1.4130781 1.9784207 -4.8924103 -2.0470026 -2.6726687 5.7794952 7.778471 2.2318265 2.8209085 0.83981055 -1.4466739 6.073068 -9.353391 5.695694 0.3805166 -1.9792638 6.071756 0.8400658 -1.9844389 -9.029063 1.983177 6.3167567 1.6781092 2.2031274 3.1461868 9.391183 6.22814 -4.501676 -1.8447521 1.5007349 6.033272 1.0540079 -7.275489 -4.8564377 4.9471307 -6.218472 -0.552981 -7.0062943 -0.76857555 -8.010277 4.3297668 5.5910716 -3.6018784 1.1925398 6.5316267 7.297203 -5.1795096 -3.5406394 4.0638103 -3.2726939 -5.227345 -7.061235 1.5469329 3.7914257 4.0875573 -2.9203033 -2.2856555 -1.7257152 4.945009 -1.5926902 0.51466274 -2.6996 -3.453782 -0.018153429 4.322138 -0.90026045 2.0904124 -0.7519488 3.2493663 -4.256044 -0.31333387 6.6567445 -1.3712238 -7.3660955 0.2649947 1.8056145 1.6030381 7.046248 5.411885 3.5228753 -5.328706 1.6927072 2.2478967 7.325335 -1.768939 3.2804968 3.9376633 2.7215478 0.9243983 4.782185 6.180692 -0.18542796 -0.22858551 4.081677 -2.7064779 2.132626 2.8799305 -0.46152502 1.568309 -2.3827796 -6.880327 4.2440557 -0.5824596 1.7105682 -5.3978376 2.1521742 2.5437603 4.766973 0.66205776 -4.417698 0.38547072 -4.487076 -2.5763476 -3.149407 0.10639684 -0.99112964 4.9189453 -1.5413042 -0.96336246 3.5057907 -5.222052 2.3900557 2.5217946 4.0429316 -2.7436216 -1.9528404 -9.598744 -3.0126 0.6291865 -2.688691 -1.2026938 -6.1138043 -0.10665785 -0.5724993 3.617957 -3.2003684 -0.75334454 2.0474687 2.7061982 -1.6344985 0.9382231 2.3520584 5.5119324 6.4192696 -4.5509973 0.34174037 -2.3294005 -6.4250703 0.42637938 -6.1122622 -2.717906 -5.943779 -0.68611264 3.6940904 -0.066782564 5.204695 -1.1086533 -3.6517444 -1.1797802 -1.1653563 6.722585 1.2853657 -1.8078712 -0.85609865 4.2850037 -0.5878905 -6.30889 -11.959086 -0.7530496 -3.4845624 -0.14956897 -0.8226539 -4.2535605 -8.816584 -1.5649185 7.828932 3.9543333 3.2679644 -0.19838436 8.666071 5.80967 -3.3105671 -8.278709 2.256687 -1.2438939 -0.70038426 5.748999	(Z)-biformene is a diterpene that consists of a labdane skeleton with double bonds at C-8(17), C-12(13) and C-14 (the Z-isomer) and inversion of stereochemistry at the 5, 9 and 10 positions. It derives from a hydride of a labdane.
122198206	7.1448317 12.32181 6.069912 -12.707444 4.837208 -10.258055 -7.0417724 10.94079 -9.118645 8.437885 15.701307 -13.124136 4.284984 -3.746028 -1.7976421 -8.333335 -1.4332383 12.865326 -18.650364 -0.17270613 -10.590513 -5.66753 -1.0494145 -22.800337 -7.6858993 13.325633 -0.020479608 18.682365 -11.896664 -11.012401 1.0355753 -9.87304 -4.385149 10.169692 17.399906 10.69632 -7.1534348 25.524738 -3.535379 9.853582 -4.231675 -18.068655 -3.3648195 -7.6042604 -19.218773 1.5385504 -1.9262143 5.585829 -2.9018567 9.796967 17.395409 6.320833 13.225878 9.920664 9.942195 -15.98882 1.670382 -3.1228607 -1.7865431 -7.323972 -1.8640044 -19.612417 1.9855994 23.993881 11.181949 2.056767 0.5176796 -4.99662 10.6937685 -5.80594 0.8968935 -1.5225356 -10.355756 10.739837 -4.47521 3.7967036 -6.111798 13.465276 4.1545897 4.2602797 -11.720055 -2.886431 1.5044626 12.501169 2.2147517 -0.69626373 8.917789 7.588893 24.206669 -11.715652 4.775317 10.9497595 12.607422 -4.4207945 -3.5321348 -2.0679753 5.8612757 -1.6329556 12.239525 12.337597 11.528873 10.107941 -9.948148 -2.4236288 -17.615854 8.291947 4.9896126 -1.0417651 8.369254 18.720133 -10.716312 6.883723 -17.710255 -2.3328025 4.190822 2.3939276 -7.5016594 5.02303 13.433361 15.952989 25.495008 5.0694714 -12.571448 -0.9773552 10.542596 -33.18118 17.513983 23.402847 1.8874612 15.890222 21.488728 -13.44202 -8.483203 9.282012 15.061224 -4.645349 9.460087 5.119486 25.734049 2.5015244 -11.127279 1.5368031 1.2048558 9.362586 21.851387 -28.855263 -6.3513575 23.635351 -17.52992 2.0419464 5.921469 1.9261823 -15.814962 3.1346362 -8.083932 7.766251 10.577393 22.062231 29.290539 -2.6183314 -19.937138 5.6770463 -12.098851 -13.655078 16.288513 0.109632924 10.948498 17.499916 -12.29564 15.22838 10.66993 18.076487 -2.7953422 0.5118114 -4.6709642 -2.3761253 27.801071 8.137315 -18.256832 -22.353148 1.6124096 4.6470265 -8.572512 0.6404847 12.788189 8.380922 -3.386991 0.82925516 10.600843 15.087885 4.1627703 27.649794 -4.2610054 -1.9617076 -2.3166428 3.612811 3.6235907 11.479954 8.308219 4.457897 -14.743246 -1.3039054 7.607965 7.3388247 5.67486 -11.3935175 0.9101982 -1.1951627 1.5282125 3.3536098 -10.200501 -2.1706934 8.835469 -17.585587 -1.5466751 -2.729705 -9.565898 -3.3021302 20.048002 -6.147837 -7.2060423 12.126396 -10.091546 9.176492 -33.83261 3.0178463 -11.275308 -1.2513674 -11.147333 12.545353 2.205051 6.3978047 -8.3511505 -10.035653 3.911274 0.24760716 24.186665 -1.5867227 -9.516239 -0.18005386 -0.26725113 -3.9638484 6.6998367 -7.5041246 7.425358 6.412424 2.3408716 -3.6913476 -6.841627 17.216879 10.955108 -1.7544117 -0.2885769 2.167732 4.7486954 -5.061419 11.485415 -17.12318 -12.420612 -7.403056 5.7145743 -9.3776 -0.35658038 -9.436275 14.007577 -0.89930314 2.126921 -10.211563 14.887378 -6.5894246 -10.115139 -4.9507346 4.363229 1.4349046 4.3721647 23.853762 -5.8586287 -11.003111 13.928231 -6.683214 -6.396317 -2.2557466 -10.231505 -4.4531956 18.005674 8.211193 3.3568547 -6.543037 11.863813 10.110794 15.03045 5.5741134 11.121469 -2.8770664 10.22545 -11.440993 6.005045 0.89408904 6.397782 9.7249	1-(1Z-hexadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(Z)-alk-1-enyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-(1Z-hexadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3.
65091	5.058139 14.0229225 -1.6475374 1.6027162 3.725404 -15.995011 -0.04270464 8.957612 7.456794 6.0146074 6.968385 -7.3739285 -3.458318 10.280374 1.4186103 -1.830818 4.8989305 0.7893297 -18.821095 10.460269 -7.5194216 -8.880739 -11.249876 -2.6469612 -9.033699 1.3630788 -2.5499206 8.720571 -2.3398888 -6.107182 -1.1237186 2.4209256 2.9397485 6.377536 11.815004 1.4889508 2.8627641 6.1125593 -1.1563631 -5.797582 -6.3756666 6.6876826 -1.810729 -4.2467256 -10.057565 0.6609056 4.801073 -0.2523717 -0.0021787807 2.3363638 10.712564 -3.5842407 5.1851087 4.896439 8.715512 -3.1826353 -3.5713882 -2.4612508 -8.172725 -6.22657 3.9898005 -4.193964 5.750844 9.778216 -3.935261 -0.53672755 1.0107033 2.1290734 5.0025926 -0.13073531 1.9924793 5.037207 -13.019664 5.8850513 1.1275835 0.58752036 -11.641683 9.122682 2.7414575 2.9089618 -2.2562025 -7.272335 -0.003846243 1.4591259 -3.4754868 -1.319952 10.163682 2.9777226 8.670103 -6.537849 -2.318901 -3.6250637 3.9231622 0.17744097 -5.896804 0.71968794 9.491863 -3.5997944 4.2723618 -1.8740935 5.7583 3.6899514 -10.66245 -2.4180944 2.6031277 -1.1243545 2.8772566 -2.0378938 3.6250107 11.147857 -9.103525 -3.4616086 -2.3352761 -0.8587686 12.654598 -2.4310462 -1.2447801 -1.4119558 8.423727 4.259286 8.939205 -0.5979221 -18.261099 0.32266527 6.6380115 -10.310596 15.046534 9.115119 -2.7540112 11.114387 4.0196776 4.2921786 -12.423245 9.876734 18.170517 0.21633276 10.646325 1.7976967 10.811567 10.24761 1.3852944 -1.3377472 -0.11579645 6.042196 16.189075 -6.5024056 -3.7777548 16.910717 -11.768726 3.7485766 11.689801 1.4468694 -16.458937 -1.2542453 -2.790961 6.850711 13.5159645 12.090869 10.711397 -6.8919773 -6.459429 -1.6435432 -16.734356 -2.0299351 1.7260641 -7.4157667 20.716343 4.427245 -8.050294 -3.5099869 6.4886236 4.645923 9.443568 -4.310821 -1.168226 -3.2480636 13.896992 3.7572172 5.610238 4.797883 -3.9156423 -0.136051 -4.339071 -2.24988 7.047982 -0.6055616 2.859793 -5.221932 1.4820639 -4.7663374 8.603581 4.841433 3.899784 -2.213466 -3.7653942 7.5165315 3.1815498 -3.8217533 -5.5990686 -0.31198624 -5.228793 -6.264414 7.6186075 8.301596 7.4167438 4.082025 -0.17523214 -3.6218882 6.7809215 8.218371 3.4984422 2.3927832 -2.7684152 4.5523214 -1.9562812 5.65153 0.30494624 5.7197084 6.393145 -3.18117 -4.7503057 -11.305332 -3.0708528 4.279576 -5.880812 -8.099767 -5.781358 -1.4706455 1.6690288 -3.4727287 2.3634055 6.732846 0.09566891 2.4595108 -4.9015102 -0.9161358 9.279174 -3.0140672 -3.5184581 -5.6323 1.9992988 -3.3824105 -3.177495 -1.3978269 6.081654 -2.4887586 -0.53830403 -4.4905734 0.9474771 -2.0603957 5.507829 4.204252 2.5358005 1.6120698 1.9217737 8.051551 -1.4549217 -12.245996 -4.5113187 0.2492852 -3.53461 -2.0309315 -2.9527657 0.8044698 3.1024134 -4.9270983 3.1157572 -0.31541786 1.0798184 -0.99801904 0.48501074 5.3076572 5.974805 -7.5694146 13.520192 7.041114 1.2513459 -11.062974 -0.6996874 2.8836396 5.4714446 -8.241323 -5.210469 0.3574543 3.6160753 -10.681536 0.4160176 -5.7770424 3.1545038 -2.4433436 1.1227391 -7.3776655 9.866171 -4.680474 1.2117267 -7.5957537 -4.742446 2.931099 2.9612732 5.605461	DCTP is a 2'-deoxycytidine phosphate having cytosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a dCTP(3-).
135885208	5.3992357 7.16124 -2.1228964 -6.903697 -0.32246214 -12.4451885 -13.649168 12.48738 -9.11305 12.900732 23.054554 -18.602936 2.8050854 16.389246 11.478855 -15.18337 9.604284 3.9083002 -23.079716 6.2067275 -13.344045 -9.443928 -1.8900421 -14.629752 -3.4524813 -0.22869882 3.2348137 18.048986 -15.879015 -13.7051 -5.176917 -3.2991786 -0.4120165 13.853158 6.563832 13.02838 1.993885 10.966802 -1.2255077 1.3033533 -2.486022 -4.5420814 6.43832 -6.86944 -7.242337 4.076557 15.605005 -7.918643 -3.870188 6.5056257 13.114431 3.9007201 12.208603 12.0725355 -4.470685 4.265873 -8.768146 -4.842287 -4.5410247 -6.084583 7.0751023 -7.4900837 -3.671824 6.7086196 -2.469667 0.7829176 5.7919526 1.7613144 1.6724668 -0.031448066 8.761169 -7.798153 -7.032111 2.249714 -4.0391884 -6.5640655 -10.395387 17.434282 19.226362 15.307716 4.4730716 -4.7277617 -1.0604677 11.608574 0.98390967 -1.7716262 -5.4244995 1.2697453 19.193249 -5.972235 1.5993279 -3.1748977 0.3024804 -0.46671388 0.6680233 6.305894 8.624484 -0.5057438 -6.6147776 9.371095 -6.966202 -4.8033185 -11.163099 3.4729629 -3.4361942 7.5822887 -2.1647623 -6.2097316 7.955127 8.786176 -18.928255 0.69987464 -11.429307 -12.05387 4.813135 1.241121 -2.2275405 3.5783134 1.6061547 24.623755 15.395032 -3.227257 -4.238079 -6.193581 14.104213 -19.095707 16.39037 9.911501 0.8060266 13.870342 12.266396 -9.244434 -11.185251 4.250797 12.300258 2.438335 4.7014494 -4.1025825 13.631323 13.673059 -12.824859 -0.7584009 3.27841 5.248994 22.562351 -16.733091 -12.370158 12.214948 -10.529956 -1.7718817 10.772787 -14.265621 -16.476955 1.594237 -2.1509113 -3.082336 1.6655103 6.662128 12.055774 -5.395931 -4.956556 5.118554 -12.056427 -3.9152164 13.570921 -2.4825697 14.974494 13.321277 -9.354929 -2.3194258 9.319207 11.772227 6.2034254 0.16258934 1.1807694 0.2130332 19.090172 9.84692 -11.14292 -0.27992624 10.726014 5.2728915 -14.251125 -5.107512 6.3814487 5.3138914 -14.371586 9.940099 -0.3648737 3.6031923 14.468547 10.855885 2.5074403 -0.30643123 -1.9486945 -2.6327734 8.672549 -0.62339985 2.9654007 1.0117744 -0.24478576 -16.760365 5.905517 7.9474626 -2.7880259 2.8588734 0.6680785 -8.61908 11.077055 5.222651 -6.720975 14.026808 5.6552563 -0.23226902 11.739712 -2.5638518 -0.7510507 -1.9839714 -1.9429252 -3.4943876 0.8473374 -6.7234545 -16.986496 -2.265584 -14.40207 -3.058356 7.921911 -3.6915965 8.332568 -1.9669982 6.3027225 19.340075 5.518102 -6.1412516 -0.3917695 -1.0973696 4.0800796 0.36487955 -2.8481736 -10.002034 0.762198 -10.092365 -6.878003 -0.9798845 -3.243032 3.993906 14.719902 -0.31998676 -11.511263 6.3319774 6.766029 15.445406 11.810353 -1.643565 -10.323619 -6.071697 9.578349 -4.458955 -4.9457293 -17.795033 7.5947275 -9.7865925 -8.134366 4.3307967 -7.927294 -0.25416112 4.7162757 2.1159427 8.439911 8.176839 2.5827816 -8.364359 3.8585827 21.449902 16.225323 -1.0687621 1.9396353 10.725006 7.1613503 -6.8678164 -20.993956 -4.744881 -11.055381 10.926878 18.435795 -3.7862337 6.4000807 -2.8418183 18.62683 9.43059 15.750841 3.514893 17.019552 -5.163517 5.3115044 -10.003329 1.1273321 6.948776 9.92287 7.5486417	DY-731(1-) is an anionic C5 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.
56927844	6.15018 5.471391 -2.4472435 -0.75862634 -3.1828392 -2.3853383 -6.818583 0.28674495 -0.3611684 3.6387122 2.898058 -3.531382 -2.7041233 7.7226796 -2.3941157 3.0360441 8.256433 1.0322112 -3.7665532 5.601925 -3.8419049 0.209097 -8.431511 -2.743984 -4.5186644 0.3511073 0.83823407 9.874299 -0.84152615 -1.2725465 1.8579915 1.0256397 0.15437442 4.7180157 8.278446 -3.5551417 0.4067216 1.6764212 -2.4501123 -1.9154454 -5.502965 1.4540129 6.706407 2.3351383 -0.73890674 -1.4760531 2.7059267 -2.6207237 -2.0279386 1.5334917 4.421829 -3.2011771 1.2785121 -2.3850567 -0.4288925 2.4620142 -0.748758 2.942121 -3.4667482 -0.32891965 4.2717156 -3.4166853 -2.7967951 7.3893695 -1.3497243 -0.51342356 -0.7125034 3.423989 1.3711158 -2.0034823 -2.7214296 2.5777287 0.17925923 -1.3126981 3.3756633 -3.9928446 -1.8089112 9.722009 4.603118 4.539202 -5.3436246 -3.8676364 0.18563712 7.640558 2.244611 -7.474147 3.9053214 -2.8611588 12.115803 -7.48048 1.345085 -1.8817015 -2.786629 2.4684424 -5.8859434 5.5654793 -4.03962 -1.889402 -2.2305782 -0.16672377 0.6501245 -6.2195525 -7.6073647 0.27129465 6.63062 2.3007448 -4.0745406 -4.322426 -6.275688 6.1035786 -1.9657866 -0.2486935 4.7508073 0.75136894 9.376169 -6.629668 -1.3287059 1.6658458 6.9867043 3.8622391 -1.2173425 1.4186141 -4.996095 -0.9945379 4.9721265 -7.005024 8.912414 3.3077626 -1.4980108 6.428496 2.3704927 1.9108741 -9.700126 6.050103 9.126947 0.9001905 6.48159 2.8616333 2.5219738 6.0919595 -0.51059055 -0.044099376 2.0141551 3.6597662 2.036024 1.5893706 -5.5366797 9.559792 -1.484973 2.1210382 -0.13061193 1.1791515 -3.3241289 -0.64069915 0.46874714 -1.4621711 4.718071 2.4142118 4.2163873 -2.5599778 -7.772573 -0.9520096 -9.715025 -2.6096046 -6.908749 -6.641611 10.002906 3.9106026 -3.0209343 -3.1170905 -3.6017597 -0.28502923 4.6171026 -0.4497225 -1.3142475 -0.017857194 -2.5489187 6.1174383 -2.370313 4.2248845 0.67396003 2.6643386 -4.30914 0.62588507 3.7756703 -2.999446 2.972056 -1.3947712 -0.9117781 2.9001586 6.077915 2.6532466 4.687869 -2.2811286 -2.5979517 4.021951 1.41907 -0.98082703 1.0261756 4.4358964 6.3680415 -0.83226776 2.4107265 3.6623964 5.5661373 5.3398204 2.7850442 -1.387672 -0.7835792 5.964454 3.450139 -2.489767 -1.7855287 0.7646357 2.3784118 2.4718647 2.1179335 -6.6271515 -4.1776333 0.29518214 4.976227 -6.8533673 -1.2582552 -3.2433176 -1.3874189 -5.247333 -3.493604 -3.517512 -1.5426679 2.0857365 -1.9611884 -3.5767162 4.067381 2.9315412 0.82740694 3.1755831 1.7556434 2.4249 0.242793 -3.3129106 -4.1494246 -7.4028816 -5.7244186 1.4181855 -4.1332293 -1.2242053 1.8973557 3.0264978 -2.9237337 -2.8329554 5.980924 2.6941812 2.5085123 1.2363319 -0.98189795 5.422959 3.5575402 -6.9088407 -1.0405823 -1.3089609 -5.097649 2.1656804 -4.2841463 -0.20355004 -6.530214 -3.846647 -1.1648498 -2.9947276 5.3055935 4.225155 -0.49892765 -1.5553699 -2.3849988 3.8429947 7.7667665 -2.6324785 -2.4929588 -6.042978 -5.992206 -5.730624 -6.557629 -4.840117 -3.0415092 0.2050969 0.030733328 -7.015916 -5.69028 -3.0339582 3.5123162 2.1426249 -0.570415 -2.9855447 9.469065 -1.1150635 -0.08854899 -8.029088 1.6342196 -3.231672 -0.7890543 4.5137386	17-hydroxylupanine is a quinolizidine alkaloid that is lupanine bearing a hydroxy substituent at position 17. It is a quinolizidine alkaloid and a hemiaminal. It derives from a lupanine. It is a conjugate base of a 17-hydroxylupanine(1+).
91846204	-1.3459343 8.964509 3.650854 0.25579274 1.0942352 -20.312511 3.0602071 1.0545068 11.775811 4.736652 0.58940923 -5.7642064 -7.7689214 6.336523 4.104161 -1.7797256 5.3970294 -7.1848636 -22.615097 11.483248 -6.3718653 -15.322285 -11.587493 -5.029778 -9.3011055 2.145161 2.5414078 6.4121847 0.89084333 -6.4961424 1.5860583 -0.8142856 3.449059 9.091182 16.248854 1.1049786 -3.2677388 9.202933 2.3359227 -0.58794403 -10.6148615 5.095061 -2.270015 -0.46122068 -5.411385 0.969227 0.7581311 5.403451 -1.2395376 17.396223 8.718431 -3.0223563 9.180001 2.3740213 15.09829 -1.1310978 -3.315021 8.1299095 -4.608301 -3.5659702 5.2251754 -7.153669 3.3223817 6.6710887 -6.292575 0.8001865 4.3081865 3.5414855 0.2252701 -6.5033803 1.8853422 5.2910876 -11.778735 4.661925 0.8287388 -4.3253045 -16.300117 10.27712 -0.54707617 2.0709636 -8.16516 -7.7906756 -5.3400726 2.2219214 3.3850641 -2.1079748 10.272654 2.756031 7.8655076 -3.4171565 -1.7197168 -0.50361603 1.2100275 3.7158275 -2.684953 -2.7793052 11.177531 1.550832 1.4597597 -3.3206139 9.6932335 1.1862134 -13.575898 -1.2855449 7.2762537 2.1304915 -0.5430079 1.6233647 3.0198374 6.045396 -8.545548 3.867083 2.253071 -1.4373996 13.663089 -8.3688135 -3.8338168 4.099103 9.837129 7.1651263 9.080789 2.2891355 -13.360224 -2.9525428 6.086736 -16.967346 16.141672 8.964747 -10.889437 9.707311 1.0608927 5.696284 -12.69627 15.228808 21.169352 2.6980639 6.8794656 -2.4609427 16.386734 13.332356 -5.4840093 -0.3801872 2.726975 4.834449 21.421955 -8.008231 -6.955874 16.785152 -12.947197 2.3002071 9.668963 3.4401577 -12.063088 3.2773826 -0.13225946 5.6980605 17.609161 10.557265 18.542866 -5.403404 -16.60431 1.4041754 -10.9779415 -1.1663203 5.3790665 -3.9645948 26.525211 7.243299 -10.94867 -0.40925753 8.437659 11.609786 8.845026 -2.1052928 -2.969056 0.13819517 14.753985 11.862467 -1.0035573 -0.15977268 -9.19478 1.4745882 -9.30934 0.036318272 2.5424604 -2.8238904 3.9055762 -7.8002734 2.4394805 -1.790282 7.4452 6.115361 3.4660058 4.1941805 0.12294778 7.7791924 2.5107217 0.7881512 -0.24011767 1.3224849 -1.83686 -2.608173 6.160215 12.167437 5.511123 0.6299255 -1.2010915 0.30556077 1.4766663 8.708662 3.1725848 -1.473868 -6.966127 -1.6492808 -4.87894 7.7117643 -2.842347 1.8117329 7.002653 -5.1218195 -3.1027548 -1.9427582 -1.7713913 9.202556 -3.8654094 -9.624666 -8.999727 2.4411237 3.8590922 3.29841 0.43541604 3.198164 0.8781981 2.1966612 -2.8149295 0.7839971 10.6682 -1.360375 -11.836744 -5.810606 -2.7569768 -1.1296935 -1.6343315 -2.4239557 8.9183445 1.2836618 0.56025517 -6.5055113 -1.8260357 -2.0496554 3.8651626 3.4968555 -4.7211833 5.0466886 5.6483254 8.980348 -0.49782228 -14.25202 -5.983988 3.4323893 -6.2805705 -5.258298 1.9660289 -0.88025403 2.8538566 -3.5499206 7.328666 4.0249324 8.373302 -2.1709058 0.8530441 2.0809624 2.6416123 -1.8975677 14.36673 13.966087 -1.9579229 -8.660447 6.0817275 6.4491534 1.9270165 -3.4870195 0.55850804 -0.36922032 8.462503 -9.598134 -3.939694 -4.601912 10.325799 2.2017035 4.922153 -7.47597 15.595901 -2.4868577 3.5205615 -13.658128 -3.6235485 -1.8258042 7.806122 5.0286665	6-(N-acetyl-D-glucosaminyl-1-phosphono)-D-mannose is a mannose phosphate that is D-mannose phosphorylated at position 6 by a N-acetyl-D-glucosaminyl-1-phosphono group. Found in the milk of giant pandas. It has a role as a mammalian metabolite. It is a N-acyl-D-glucosamine 1-phosphate and a mannose phosphate.
2244	-1.4982371 2.9409404 -1.1750169 -1.8621714 -1.2781081 -5.1137505 -3.0294151 1.5397441 -0.60875404 1.0932684 2.3303325 -2.4358149 0.40015617 2.1802962 2.212344 -1.3715379 1.3744001 -0.31131175 -5.221882 2.7033353 -1.1844101 -2.285409 -0.028619051 -4.069868 -0.1379329 -2.0809648 -0.19856054 3.8057773 -0.8940564 -3.3814461 -0.4269137 -1.6362674 1.2705632 2.295548 0.58487576 3.3862457 1.3883482 2.2294183 0.9798525 1.0962098 -1.9666528 3.9024131 1.1186109 -3.0690186 -1.5259814 -1.3281479 2.8824937 -0.8854994 -0.59935063 2.2062244 4.884139 -0.4230609 1.2407897 2.5219576 0.33530048 -1.0340137 -1.5018929 -2.6434057 -2.0586305 -0.418831 -0.39314154 -0.51930344 -0.38030252 2.0586815 -2.4474037 2.4999702 0.7409101 -0.42464852 -0.06902525 1.6446468 1.2500014 2.561853 -2.7495704 0.58073974 -1.6520166 -1.044511 -4.47725 2.658533 3.1853027 3.7666528 -0.447386 -2.5855336 0.24233423 1.1221671 -0.02433598 -1.9924595 -0.4817287 -0.85936844 3.7184086 -0.453346 -1.2798057 -2.6565104 0.27251154 2.241511 0.2119781 0.27646887 2.0331502 -1.0696737 -3.018446 -1.2954683 -0.41037926 -2.3872638 -3.1269743 -1.9211946 0.6665754 0.596372 -1.1575376 -3.5037491 0.9203215 1.1475885 -0.44811293 -2.322218 -3.108271 -1.1317692 3.0271754 -1.5547452 2.2273386 2.523547 0.65202945 3.1841357 0.43947363 -0.46557963 -1.3750582 -1.25857 3.2779891 -4.1827283 3.693095 3.7549272 -0.31712073 1.0333755 3.1076193 1.1462204 -5.7294517 2.451004 3.7991192 2.3069384 -1.3175175 -2.1046486 3.3436778 3.8897994 -1.5966561 -0.9480496 -2.050232 1.9144318 6.071994 -6.042048 -0.97780204 1.1384209 -2.6961439 1.3384414 3.284725 -2.4759173 -6.5038395 1.2323477 0.93258655 0.5755536 2.96122 -0.22987764 2.3292952 -3.994139 -3.387837 -0.3756368 -1.7190789 -1.7443205 2.0320911 -2.4549947 6.1255193 3.5043547 -4.109068 -1.0492991 1.1306862 0.9088737 3.5706098 0.92525035 1.500937 -1.4846638 3.940892 2.937325 -3.4834538 -1.4203601 4.0148854 -0.86118454 -4.403149 0.18375276 1.2261417 0.3982598 -4.723679 1.6175563 -0.9740432 0.48258343 3.4603243 -0.13034418 1.2993424 -1.0532506 -2.2957003 -1.230099 3.2608972 0.43830356 -0.2824934 -0.25992617 -1.6574261 -3.505394 0.46790093 3.3314645 -0.31776136 -0.017376434 1.9248941 -0.5572856 3.6191852 2.9715023 -0.89736307 2.6719131 0.35492632 -0.39190364 3.941867 0.83643746 -2.6521819 0.41462505 1.7784339 -0.87646997 0.66285676 -1.112083 -4.837028 -0.010507889 -4.334021 0.44126222 2.31818 1.094383 -0.10085702 -0.5884422 1.6516118 5.507017 -0.68592685 -1.5078846 -0.7441026 1.0432013 -0.77593607 -0.3511494 -1.3474462 -0.75773257 -0.035785116 -0.55703473 -1.2850034 0.5502007 -0.7014587 -2.939201 2.117933 0.7478481 -2.99505 0.9881779 1.7702032 2.7662363 1.2366362 -0.81073034 -2.4464514 -0.12758286 1.6812353 -2.3871233 1.1908759 -2.5852673 -0.6725495 -2.1773977 -2.513101 0.30634028 -3.704723 -0.39519536 -1.1029557 0.99704826 0.8834796 1.0570215 1.1228249 -1.111415 1.8344129 5.982766 4.5084515 -2.5935402 0.5791737 1.5217334 -0.32691085 -0.4791741 -4.6737986 -2.5778883 -1.8350149 2.2873473 1.715196 -1.8477525 3.2395754 -0.9122094 2.4280756 -0.055325225 3.4094691 0.31022626 3.5704823 -2.0966253 0.8229657 -3.616693 0.49464148 -0.31192914 1.5674485 3.340905	Acetylsalicylic acid is a member of the class of benzoic acids that is salicylic acid in which the hydrogen that is attached to the phenolic hydroxy group has been replaced by an acetoxy group. A non-steroidal anti-inflammatory drug with cyclooxygenase inhibitor activity. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a platelet aggregation inhibitor, an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a prostaglandin antagonist, a teratogenic agent, an anticoagulant, a plant activator, an EC 1.1.1.188 (prostaglandin-F synthase) inhibitor and a drug allergen. It is a member of benzoic acids, a member of salicylates and a member of phenyl acetates. It derives from a salicylic acid. It is a conjugate acid of an acetylsalicylate.
10637	-2.8212144 4.3728156 -3.8326738 -0.81840396 -0.72165436 -6.764489 -4.8385754 2.3210256 -0.8756302 2.0970693 4.250577 -5.0149302 -0.55238456 6.375368 3.9675498 -2.9586647 1.2809987 1.5378504 -7.919611 2.877313 -4.3970156 -3.0044188 -0.49084958 -2.7681282 0.44099107 -1.709025 -1.715922 4.4565763 -3.249864 -3.8193998 -3.0134373 -0.33184245 1.1819265 3.8225381 0.17974196 5.026035 -0.38096762 1.4752975 -0.08697553 -0.5129807 -0.38684168 0.7062297 2.8877037 -2.1365101 -2.5480092 -1.9820697 5.236935 -3.0470202 -1.8116179 3.2285693 4.57949 1.2334727 3.1593432 3.8070922 -2.879856 1.841927 -3.8184423 -3.1015658 -2.9467678 -1.1584349 0.4896611 0.8127035 -2.0076656 -0.75255895 -3.8598871 2.1190386 0.81118906 3.1603973 -1.6694257 3.7772856 2.2582035 0.95598936 -0.4153119 0.0965029 -0.9015221 -3.608223 -4.2770367 6.61159 6.5662994 7.628575 1.8888934 -3.22689 1.1075429 2.334052 -1.3959877 -1.0681081 -0.24553487 -1.640429 6.2416945 -2.1766768 -0.65790486 -4.0634346 -2.0583575 1.0779939 -0.5148708 1.9497 3.0805988 -1.458447 -3.9697013 0.7410284 -5.340333 -2.4209523 -6.2368503 -0.8875996 4.643705 -0.20191883 -0.89021105 -3.3618205 0.844207 0.59518087 -6.111644 -2.8198056 -1.3983599 -2.790094 3.9158154 -0.6235298 1.7191904 0.39867583 0.5058758 5.678161 2.7429748 -1.180178 -5.2732024 -3.5088198 6.150464 -2.8811014 5.4135823 1.9161108 -0.06582035 1.6716377 4.2335625 0.059380345 -3.3100064 0.65226394 5.46525 2.2280595 1.3105801 -3.531519 0.5102254 5.506924 -3.074513 -0.4889258 -1.5396616 2.0490525 7.205718 -1.9717445 -3.685245 0.8735246 -2.8793926 -0.4719348 7.615341 -5.553135 -6.989065 0.2836714 -0.8992448 -0.5377827 3.7833228 -0.9825996 -0.66273654 -4.138045 0.95868254 1.47747 -4.8485475 0.56279767 3.3622313 -2.5859523 6.5940685 1.0299107 -3.464606 -3.879034 1.0845634 -0.5533024 4.599486 -1.5004668 1.3619527 -1.7162414 4.308681 1.5457728 -2.526177 1.6398704 3.1650658 1.8531525 -5.496223 -1.8741049 1.5815599 0.82311404 -4.9507985 4.510518 -0.40853286 -0.7103242 4.589496 1.4319382 2.6392202 -0.28226995 -4.1741858 -3.1293511 4.7068887 -0.78194594 -1.6522568 -1.1535243 -0.97174394 -9.553972 2.5082724 3.5012407 1.2245378 3.8406432 0.17598954 -2.8774705 4.863029 2.6620507 -1.1719296 7.18885 1.5587245 2.7727687 3.9373326 -0.06051584 -1.1852802 0.8206258 -2.108961 -2.5693667 -0.109488495 -5.7588167 -3.3563766 -0.66133386 -3.6163425 -2.273563 5.5674706 -0.7164953 2.384278 -3.664978 1.3054914 7.256427 2.990007 -1.6904323 -0.63146657 0.12880479 -0.29526865 -0.30770674 0.022953434 -2.2728784 -2.0051267 -5.19288 -4.7394915 1.0381497 -1.6582147 -3.2487063 5.530668 -1.6925373 -3.5098982 -0.36202168 2.2601688 4.3495836 2.3539896 -1.1017225 -3.058255 -1.1724957 3.1207964 -2.2581387 1.3249426 -3.9347932 0.012220874 -3.718629 -3.0815704 3.8668408 -3.4301298 -2.5921147 1.0034332 2.02659 -0.3936793 3.7410817 2.0717914 -0.9365418 -0.012834698 8.278485 7.42471 -1.2325037 2.7297697 2.0776863 2.2467082 -2.883942 -6.978083 -5.3421354 -2.8151467 6.1347423 5.8387456 -4.010126 2.7728636 0.17985514 5.5646787 1.0377271 2.0343792 0.0074200705 5.652212 -1.6680416 0.7035022 -3.0218194 2.6619945 0.19823813 1.7988495 4.329295	1,2-naphthoquinone-4-sulfonic acid is an arenesulfonic acid that is 1,2-naphthoquinone substituted at position 4 with a sulfonic acid group. Used principally as a reagent in colorimetric determinations. It has a role as a colorimetric reagent. It is an arenesulfonic acid and a naphthalenone.
5282970	3.546368 7.055943 0.62338644 -4.848377 -1.9181666 -4.6642814 -4.6864834 2.8050492 -6.979787 5.3836403 7.520484 -5.366163 3.6325123 2.1214976 1.4771078 -3.6855989 4.306738 3.8846076 -10.594668 2.7444808 -2.297685 -3.5598097 -0.30109197 -7.8074346 -4.63825 3.880884 3.65106 9.18646 -4.7723923 -5.754389 -0.6067364 -3.3419774 -2.3647585 4.813509 9.649395 6.2277603 -0.23948334 5.879965 -0.5277706 4.2569823 0.8220061 -4.6370635 -0.4287656 -0.55523336 -6.8569922 3.005663 -0.51323533 1.4701374 -1.8906033 2.343321 5.4279227 4.3928595 4.542957 4.7803383 0.78972816 -3.6534412 -1.373998 0.75608754 1.4514834 -4.3356023 0.66535634 -7.1176686 -0.040097266 8.412788 1.8812267 0.6026283 2.2031877 -0.6058857 3.8094456 -5.91086 4.3667054 -0.14334686 -4.9669704 1.1157185 -1.3663121 1.8156829 -3.8143878 5.8864813 3.0308442 2.484246 -3.5684776 0.26612526 1.8229389 7.868888 1.0875723 -1.8622394 -1.8371804 -0.3303298 8.314802 -4.9194145 2.3746939 2.3985307 5.7683697 -1.2550495 -0.81266505 1.2990646 -0.65804946 0.14275791 0.3819339 2.2566938 3.5222232 0.34393144 -5.0210958 -2.2572126 -4.2687817 4.5122743 -2.1266088 1.7407366 2.8703043 4.6539984 -4.1177626 0.119285196 -8.733943 -4.116618 -1.2757957 0.33251593 -5.1051617 5.8718843 4.2359877 7.8458467 8.834866 0.65189546 1.8212047 1.2752916 5.508675 -12.417489 6.6264706 9.255615 -3.829261 6.008832 7.821257 -3.8407993 -3.6641195 1.6416228 6.260711 -4.544523 1.5188613 0.5807192 10.391353 2.5396943 -2.3248172 0.8299728 1.931069 4.529756 6.871869 -12.036924 -3.502163 6.0629973 -5.916523 -0.73906255 -1.4265835 -2.2247612 -8.440295 3.1473415 -0.19037639 -0.18936303 0.5934634 7.335802 10.754431 -1.9318299 -8.875875 5.3781314 -0.23509333 -4.3730493 6.2828 0.11471051 3.5116124 7.240067 -2.6006055 4.1308637 0.009225048 7.620439 -0.5465498 2.1877694 -2.3325682 2.3651757 9.987285 3.4364505 -5.144586 -5.2571716 1.7158437 1.0157316 -6.235175 0.085086115 5.556828 3.2412255 -4.03016 -1.5682665 3.0075412 5.3640823 2.5331123 9.189745 0.9003003 -2.9704654 2.998619 4.3911114 5.445216 2.7158918 4.771778 1.344246 0.14375475 1.6463333 1.233206 0.05843912 1.743249 -3.4286456 0.96008426 -3.8745828 3.6752567 -1.4378827 -1.0956206 2.5718873 5.2158155 -6.5702004 3.8226657 -3.0006564 -0.6869273 -4.9074407 5.482084 -3.0452573 -2.3319166 6.858719 -3.8937156 4.12308 -11.620876 3.1571205 -5.8565383 0.81436807 -3.1680064 4.7165966 2.9880326 1.504933 -0.06108552 -3.3914568 2.5409925 -1.741135 5.5762496 -2.9033704 -5.4948163 -6.1042724 -3.0559335 -1.356107 1.4857607 -2.9831932 1.3116916 3.5477524 -2.240683 -0.614874 -4.033429 7.105755 6.4367256 1.0724196 -0.48724744 2.416506 2.052416 -4.6008544 7.887847 -1.7390529 -6.3567443 -3.896522 3.739717 -4.6893845 -3.2764673 -3.1748922 1.643841 3.0775151 6.505936 -2.8654444 6.1128483 -2.3080673 -3.1161096 -1.9327859 0.20229214 1.6835294 0.15839013 8.891199 -1.1803228 1.3686001 4.7274733 -3.7184207 -6.369746 4.77824 -2.1863537 1.5926253 6.09501 4.2314215 0.29566228 -1.9167072 6.402306 5.7359657 5.1215725 1.1847339 4.0513854 -1.7953182 1.3494432 -1.8144999 1.3440957 1.7676952 2.5759373 1.9784044	Tetranor-12R-HETE is a polyunsaturated fatty acid that consists of 4Z,6E,10Z-hexadecatrienoic acid bearing an additional 8R-hydroxy substituent. It has a role as a metabolite. It is a hydroxy polyunsaturated fatty acid and a long-chain fatty acid.
5283585	5.84586 11.515728 3.6394465 -13.851852 4.6319575 -11.6266365 -4.84563 12.199575 -10.558931 7.1411767 13.066557 -15.4155 2.2164268 -4.825185 -2.5054712 -7.635864 -2.2705407 10.811088 -20.220133 0.81772685 -12.254323 -9.051 -2.0664725 -24.155127 -7.1079874 15.374319 1.8794856 15.668293 -11.510338 -10.2770195 2.51416 -8.707871 -1.3541949 11.724202 14.768657 12.030463 -8.623405 26.205437 -5.2192693 12.424589 -5.02231 -16.984442 -2.2834384 -4.6508064 -20.188282 0.11787054 -3.8789296 5.829262 -2.0384195 11.725724 15.021209 7.693903 11.950012 11.095402 10.992202 -14.234988 2.9246452 -1.3329326 -0.024036422 -8.2919855 -2.698327 -21.377079 5.0420895 25.330769 11.348082 1.5323166 -1.082679 -3.1295333 6.8889003 -4.070331 -0.6092806 -2.6935298 -10.827483 11.718215 -3.7171104 2.359041 -3.98914 11.219961 2.237399 3.374222 -13.147128 -3.8491251 1.3023541 13.664866 2.8800921 -1.4042759 8.121186 5.5896845 23.88832 -11.519767 4.5527267 11.505016 11.313485 -3.2528076 0.79081845 -0.8744694 4.624054 -0.5931451 10.663705 14.90982 12.181215 10.577487 -10.797906 -1.8931762 -15.696191 8.213919 2.9837413 4.173466 8.111035 18.272516 -11.164325 8.87938 -15.650201 -3.279159 4.0766807 -2.4083965 -5.1878586 7.4560456 12.223553 18.639233 23.235544 7.888964 -16.186998 0.2641442 9.408226 -28.247465 15.399583 22.076536 1.4701911 13.310205 22.177822 -11.592799 -8.610919 9.477398 15.4243 -6.816922 10.613349 4.300098 26.516438 -0.70479083 -11.196759 2.270441 2.026843 10.7293825 22.5782 -29.78836 -9.902231 22.85284 -17.614876 2.726968 7.9781537 -0.56451106 -14.753947 5.9301133 -11.012224 7.5672145 11.93876 21.614813 29.01827 -2.626487 -18.895718 4.9817266 -13.206966 -14.19284 15.495313 1.9433529 13.454391 16.757626 -9.791459 12.790914 7.920898 19.121841 -1.6647801 0.14399466 -5.9664373 -1.9170842 28.618624 10.659463 -22.192556 -24.966553 1.3494523 3.1209571 -9.976145 3.0869281 15.438648 9.655869 -2.3341258 -0.7181494 10.618289 16.753662 5.4665675 24.89001 -4.703736 -3.1753354 -0.8325031 4.3947453 2.806874 12.350322 8.459223 2.0178015 -13.300901 -2.8026626 8.38507 6.906388 4.7948627 -13.51362 1.1266224 0.4835328 2.0719705 2.17333 -6.685268 -1.7052008 9.996389 -17.14298 0.19960481 -0.51926136 -13.225327 -2.0235248 18.05681 -7.105588 -8.0867815 10.622909 -9.108317 9.483034 -33.475014 2.9818923 -11.100612 0.55212754 -13.065521 14.870283 -0.56557244 4.1817136 -11.285936 -7.625205 1.1821768 -0.98477334 21.15045 0.017253477 -9.3591585 0.9471623 -1.5288808 -6.2900395 6.9064455 -6.1243033 9.120683 7.39489 2.6835406 -6.5488596 -6.8382874 15.107484 11.726123 -1.389911 -1.4660013 5.1022663 2.9598005 -6.24516 11.50075 -15.000516 -13.756131 -7.666005 3.560405 -10.879546 -2.0359893 -8.464049 11.857131 -1.19109 3.775206 -12.463746 15.04279 -7.7707953 -9.786083 -6.6131086 2.6989176 1.4327817 3.0577226 23.087887 -8.448193 -9.669588 14.14351 -7.3765273 -8.007296 -2.263272 -6.900467 -2.9336147 17.836292 6.572624 3.145081 -1.3722558 12.929956 10.497738 16.100508 2.8100116 11.7432575 -1.9119071 6.47925 -12.9998865 8.215621 0.9748275 9.222978 9.950974	N-docosanoylsphingosine-1-phosphate is a ceramide 1-phosphate that is the N-docosanoyl derivative of sphingosine. It derives from a sphingosine and a docosanoic acid. It is a conjugate acid of a N-docosanoylsphingosine-1-phosphate(2-).
24798720	-2.013895 6.5022283 0.606427 -0.71435624 -0.13913555 -13.789551 3.0257735 2.1487298 6.1220007 2.7275052 3.0738964 -4.6046762 -3.0719137 2.8752272 1.2583807 -1.2188654 2.4513106 -4.6186166 -15.5188 8.614756 -6.4051905 -10.7373495 -7.973792 -4.61135 -6.7565813 0.8360263 2.1402135 5.939625 -0.48134622 -5.1050854 1.0567085 -1.2994947 2.1762977 6.744006 9.874017 2.7909958 -1.7108871 6.9296784 0.99529254 0.98977816 -5.8343596 4.6851788 -2.931566 -2.0508852 -5.8370886 -0.66587746 1.5703969 2.6081452 -1.2558696 9.771062 7.4973545 -1.1065422 5.51843 3.4260945 10.762524 -1.2864591 -1.4968861 5.1802077 -3.486125 -3.7845037 2.9366295 -5.4431224 4.196646 7.5324297 -5.586049 2.8435974 4.6101484 2.1450646 2.3929064 -2.196425 0.96043026 4.7138224 -10.140048 2.679855 -0.86613417 -2.309219 -11.818084 5.760729 0.51520526 3.4671135 -6.247888 -4.511035 -3.9296715 2.2727635 1.7909002 -3.5163896 4.79397 3.209886 7.693411 -1.5663699 -2.883101 -0.8058795 1.0829729 4.491978 -3.2289732 -0.07273747 7.9020686 -0.6147083 0.40390706 -1.7341592 7.2074504 1.1639197 -8.881178 -1.9936326 2.259421 -0.8336029 -1.8915093 -0.02886733 1.1541804 5.500878 -5.6661487 -0.3435283 -1.5106636 -0.0016787499 6.830423 -4.7033176 -1.5460321 3.5004823 5.5204997 5.329589 5.24636 1.894304 -9.183971 -2.0850394 4.607229 -10.583426 13.118409 7.8965898 -6.260366 5.8764687 3.0776703 4.1288934 -10.397145 11.298742 13.564345 1.1929 3.4836469 -1.4365284 13.805067 7.701401 -2.7832987 -0.4888519 0.289192 4.614339 14.797071 -8.925229 -4.203545 11.5112295 -8.138774 1.1306758 5.4585667 1.3647615 -9.791007 3.0491617 1.2544162 3.3600235 11.970822 7.4327955 12.740274 -3.8977973 -11.396836 0.63940746 -8.128171 -1.9330566 2.3139215 -4.220019 17.52548 5.6651363 -9.014833 -0.61379915 5.0854735 8.135122 6.570143 -0.49684012 -2.4042413 -2.0901058 12.742885 9.021548 -1.9465257 -2.6844203 -3.6888769 0.042876862 -6.794696 1.0288447 3.5709736 0.4499733 0.66950834 -3.633264 2.5866337 -0.32807863 6.3099174 4.957282 4.3006344 -0.15624253 0.7255641 3.724817 3.38081 0.9923691 -0.4962392 0.21425104 -4.1247697 -1.5718545 4.7542343 8.34808 2.967634 0.97385716 1.2996283 0.36829448 2.1549165 5.809904 2.213343 -2.4608288 -4.301404 -0.95333505 -1.5744541 5.2612796 -3.46078 1.2472996 6.8049693 -1.6808565 -3.1236224 0.18863022 -3.2765992 6.603499 -4.75515 -5.2371287 -6.2228084 3.640853 -0.23492537 3.7895207 0.63390684 4.0630035 -2.1059654 0.74611783 -1.3936547 0.16193688 5.8031683 -1.5282139 -7.8027906 -3.400658 -1.1827049 1.654916 0.05533679 -2.2958505 5.6796083 -0.8494694 -0.72244567 -4.555558 -2.1766338 -1.9186844 3.47513 2.3074017 -2.5111392 3.1920996 0.8872014 4.503649 0.21567239 -8.845357 -2.257204 3.600778 -2.9494991 -3.8062882 0.37487912 -1.2760417 2.3254955 -1.7265615 5.019141 2.204399 4.9471674 -3.8614268 0.94475526 0.63448495 3.2741427 -1.1703429 10.067804 7.918274 -2.1193955 -6.5350456 2.8607163 3.2544847 -0.4086767 -2.2589388 -0.25047353 1.5382721 5.930019 -6.3356605 -1.2661086 -2.153489 5.846645 0.41737705 5.991575 -6.6960907 9.654205 -4.309233 0.87569165 -9.832838 -4.5143604 -0.41704977 5.8340364 3.7266288	N-acetylmuramic acid 6-phosphate is a member of muramic acids. It has a role as an Escherichia coli metabolite. It derives from a N-acetylmuramic acid. It is a conjugate acid of a N-acetylmuramate 6-phosphate.
46224560	14.412796 23.913193 5.1409144 -10.219297 2.3503652 -29.561977 -8.103172 15.14984 8.680248 20.854916 21.335564 -18.710892 -4.8389378 17.071873 6.9868593 -8.709052 15.186309 -4.725892 -38.50846 17.583015 -27.801401 -26.037853 -26.463488 -16.059322 -25.948082 10.188135 6.676627 30.58889 -7.6972947 -20.306423 -0.0015718937 0.9614244 0.62796414 21.181866 29.553257 5.874151 1.9887863 21.667004 -5.675964 4.534872 -19.88894 1.1498138 6.2043815 -7.9083805 -18.358883 -1.4010668 11.54883 -1.238676 -5.816764 13.129779 26.536076 -6.050412 18.932726 7.129708 22.052616 1.1464503 3.4949589 4.953808 -11.078452 -11.77437 13.010696 -18.367376 6.494505 22.296299 -7.729567 -4.0574927 10.694067 7.1096945 7.2754645 -3.3771677 -5.42972 11.3337755 -25.091974 7.0567575 1.9754243 -3.9572709 -22.006605 14.361342 9.100793 9.137631 -11.466998 -12.424768 -3.205575 14.228914 4.8668876 -10.553485 18.67285 4.280545 25.961573 -12.5753 0.82496387 -3.0258355 2.438082 4.9295735 -11.263668 5.6081085 14.0892315 -0.39635214 1.083481 0.48581195 11.054079 0.48515803 -19.237867 -0.554965 5.2940893 1.131063 -8.092286 -8.939595 0.9691175 29.063055 -26.943106 -2.652259 -3.2167935 -2.010347 22.684492 -6.6990633 -3.3350139 -0.46444008 19.867767 19.176216 21.928713 -0.38512236 -28.88362 -2.4363134 17.587597 -32.548134 37.276566 19.065668 -8.370978 27.464115 15.369135 2.8149705 -25.716763 20.313566 31.497522 3.3643978 14.372589 3.0224214 32.456924 21.806898 -6.5227876 -5.066367 5.5581527 19.898363 26.522053 -23.572775 -10.513566 31.338884 -26.67104 3.286617 11.951492 0.06823167 -27.723135 3.0535479 -0.27552247 1.6507392 23.861265 23.779852 27.471786 -13.363423 -20.921347 3.274266 -26.234718 -14.488822 -3.5588255 -14.837445 35.524258 13.0090685 -23.514978 -4.6845865 5.0015335 15.146456 12.144459 -5.382841 -1.7461275 -10.113651 22.606451 19.436735 -0.7104235 -3.1780436 -1.0996232 5.8038244 -12.808658 -2.3284533 15.6055565 0.51179993 -2.4328744 -5.4291325 7.1332803 3.4177372 21.337254 18.926933 6.7617474 -9.707071 -5.006049 7.6787243 7.793985 -2.426388 -0.5228444 2.6119606 -3.9883673 -8.5875025 16.919188 24.223051 8.183084 9.382558 5.688031 -3.0700624 15.064094 19.508966 3.5116773 0.7156817 -7.6592665 -1.6190662 -0.56684357 14.808814 -2.262348 3.5694456 10.965296 -0.56697917 2.2144184 -16.15561 -11.636733 7.746941 -13.544476 -18.607737 -9.129486 0.6829385 0.8891216 4.176291 -1.465498 10.928563 -1.7171919 -5.2139487 3.6094983 5.1935663 22.599245 -3.53686 -1.6856496 -12.007693 1.1999534 -1.4224509 -5.379381 -4.63985 7.8234463 -1.6569698 1.2563384 -1.6951506 -5.1541615 -7.744017 16.650482 8.212718 3.0945935 3.81316 -2.0713391 17.467623 9.64573 -22.826324 -4.9982624 -0.05914198 -7.045052 -5.8277225 -6.0872765 -2.1756167 2.6674979 -7.461744 6.885681 1.2308583 14.972686 -7.292773 -2.422913 4.5490527 10.644199 3.374187 31.564472 4.0334144 -1.3919561 -16.556377 -2.0879915 -2.6064875 -3.9741957 -11.02392 -6.6641746 0.878018 13.510239 -17.630009 -13.1093 -10.8153515 17.132523 -1.6333011 17.716425 -2.176381 27.513914 -6.5519996 -0.2303353 -28.080923 -1.9271891 6.3479486 8.280472 12.12779	Deoxycholoyl-CoA(4-) is a steroidal acyl-CoA(4-) that is the tetraanion of deoxycholoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a steroidal acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a deoxycholoyl-CoA.
90657684	-1.7656889 2.4510598 2.1775272 -5.252841 1.5051507 -5.739211 -3.240136 4.1239433 -1.7347305 1.2560327 3.4075007 -3.634082 2.2270157 -0.2215944 -0.0920434 -3.0653503 -2.6668563 2.1866326 -5.3016872 1.9442252 -6.786362 -3.3086884 -4.065151 -5.21834 -1.3853731 3.5087554 1.2939682 2.7339878 -3.53722 -4.462169 -0.7072695 -5.119014 1.3502448 2.0947921 1.7834059 1.7403694 0.85745955 4.194324 1.5833784 5.040731 -2.336772 -4.7537923 -0.8521381 -0.45733732 -5.5846047 0.10295938 1.6832463 1.5078897 -2.5647807 3.570529 5.356152 0.6358731 4.020126 3.475321 3.1918812 -2.6268148 2.1059635 -1.2556343 -2.9661875 -0.8542987 -0.94859695 -2.0345585 3.0579798 2.174298 -1.9888973 2.1286852 0.6563911 -0.15972729 1.9794279 -0.63122207 -0.2094246 4.145192 -3.8730793 -1.3684566 -3.757217 1.0365775 -4.1333656 -0.9418064 0.6228699 4.937116 -2.4639194 -2.559625 0.2026517 2.9308453 1.0946456 -0.7941262 4.0579877 3.683624 2.6674905 1.1141245 -1.4977418 1.6075162 -1.0299003 0.8278714 -2.426548 0.3384339 0.41373178 1.0262929 -3.7642107 -0.58989525 0.37877235 1.94063 -3.6376238 -3.76458 -0.177 -2.31517 1.6899756 -2.8763108 0.65690684 3.889265 -2.7427652 -4.0176854 -2.9829988 1.1575301 3.6294367 -1.4126917 3.38482 1.3885382 4.151294 3.4769342 4.7331586 -1.4496434 -5.544516 -0.9147758 3.8899775 -5.8976865 6.7997737 6.58805 2.9357219 2.1074214 6.9800415 0.15123077 -4.282967 3.1964397 5.3151646 1.1296022 0.5059995 -3.5116675 9.195935 2.3340044 -0.40930408 -0.6742362 3.1019921 6.676008 6.6499453 -7.487408 1.3235292 3.5460045 -5.990472 1.3862323 2.9732952 2.1227744 -7.5871468 -1.7489237 -0.72649753 -0.4164462 6.4163156 2.027288 5.4850473 -2.7159493 -5.324982 2.739118 -3.657278 -5.327058 3.239188 -7.722683 5.1986785 2.439799 -3.8534784 2.2275703 -1.2220656 2.1083713 1.9918005 -1.226506 1.2330608 -3.4689422 5.991063 3.6943429 -3.7561162 -7.7229853 5.514062 -0.5942516 -2.408479 0.9896456 5.7039537 -0.96649504 -3.848761 2.707666 1.3884375 3.7819874 9.486217 7.1245146 -0.84575737 -2.2126327 -5.2013693 0.415031 -0.16109991 1.6005732 1.163857 -2.4392397 -2.4728866 -4.509148 3.224394 2.9629576 -2.0679402 0.036002666 2.7648568 2.5887659 4.0946407 5.0650735 -0.11758855 1.9605193 1.9732074 0.15226439 2.783505 1.5016379 -5.4568863 0.77602005 1.7453809 -0.1719882 1.2623044 -0.76491547 -4.488506 0.9122564 -7.342105 -0.6875665 0.38859865 -1.4340781 -3.106012 0.5124295 -2.7896235 2.8531086 -3.33842 -2.8342159 2.863514 1.3360447 4.1369877 0.42974913 1.1605275 3.3487115 3.853527 -1.2330236 -2.3949687 -1.9281197 3.318195 -3.0161638 0.7937869 1.4914304 -3.33371 3.1220813 4.9952326 2.7320302 0.2204579 2.3743305 -3.13201 0.261253 5.3906507 -7.000088 0.99316126 -2.3751621 1.0685875 -2.991893 -0.6906314 0.45298615 -0.3288608 0.18585218 0.33672807 1.0860019 5.37589 -0.8084502 -2.1011271 1.772693 3.2530997 5.487928 6.6616607 -2.8231194 2.4686575 0.07025686 -3.324455 -1.8877776 -1.6601539 -2.005412 -3.9205444 1.3779565 6.526994 -2.206607 0.5851744 -0.24193288 2.9634469 -1.6285876 8.691184 1.1703429 2.9646037 -2.9387972 -0.5029881 -3.3599756 0.24673764 -0.28801343 4.188413 1.2013577	L-homocarnosine zwitterion is a zwitterion arising from transfer of a proton from the carboxy to the amino group of L-homocarnosine; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a dipeptide zwitterion. It is a tautomer of a L-homocarnosine.
3081903	8.342299 7.1868906 -1.8240291 -5.7499356 -5.9379435 -9.768023 -7.670619 0.23379384 3.3660045 11.192893 14.568549 -11.623634 -2.747597 18.040585 7.473381 -0.39248186 21.217009 -2.9136467 -14.969816 8.551485 -4.4101253 -19.16711 -9.992046 -1.2076758 -9.582382 2.6112182 -1.1692789 20.598217 -1.9484332 -11.754194 2.5533218 1.5820631 -1.2102787 9.775112 13.658433 1.6752654 -0.9834769 8.123196 -5.248348 -0.03983003 -10.602601 9.371814 21.629898 -7.943147 -3.9194784 -3.3279321 3.8480618 -0.6906258 -4.9387236 8.155216 11.916271 -9.019808 7.3759665 1.8257924 3.4233513 13.348896 -4.9123154 9.337272 -3.6479578 0.072931394 11.75814 -10.6129875 -5.63582 18.840675 -8.666584 -3.614774 3.356591 5.090813 1.8930717 -3.510803 -7.995482 1.8490236 -12.311577 -0.91012794 5.2607417 -7.252661 -4.2063303 16.463497 7.4843154 10.904937 -3.7601378 -4.9976344 -1.2903886 11.409034 2.8419802 -8.544338 3.1685064 -7.7536783 16.65254 -4.2560105 6.2363834 -4.5976567 -6.436752 5.4585047 -0.16187063 7.665409 1.1544682 5.0695453 -13.357123 -5.9027553 0.36651292 -16.736633 -10.310487 0.85168016 9.243183 8.921447 -9.905833 -18.165934 -4.8037753 13.186441 -12.059349 6.764692 3.09111 -2.3673122 13.67966 -9.158077 3.2054257 -1.6659448 8.437794 13.694633 3.9165564 5.350085 -6.885778 -4.7748833 17.61124 -18.300915 14.805658 6.761869 -4.226833 11.917996 2.2956955 3.876807 -16.73512 4.7717695 15.268004 9.225876 2.370558 1.8698121 15.643622 13.480243 -9.160702 0.31643957 1.7466943 6.595393 7.568149 -13.134195 -11.796486 7.7083187 -7.552056 0.13070515 -3.4752202 -4.4655623 -13.490712 3.7758398 7.021836 -0.36452898 8.396842 7.198602 12.097327 -9.274343 -8.040887 1.9719746 -7.911087 -4.6542473 -14.351398 0.6754063 19.497112 5.9948626 -13.5427 -8.41006 5.0702024 9.347237 3.200984 2.9624324 -3.1280537 -4.8945603 0.6189436 10.154508 -5.838005 3.5747235 -3.111798 5.3592753 -14.905573 -0.7573564 7.488132 0.42218906 -13.177241 2.763555 1.9604709 2.7285953 15.194527 4.8155136 5.79532 -9.717314 4.1678963 -0.49286038 13.221237 -2.382721 2.340766 3.5273244 2.272557 -0.5654037 7.1614842 13.755019 4.7440753 6.1275434 10.910562 -0.7016547 8.856351 10.52327 0.254995 1.6512226 -8.908646 -9.529395 6.6835065 3.5106356 -1.1378604 -3.5303144 3.6168995 2.6870897 8.656747 -10.073935 -11.917484 -1.6259726 -3.2580626 -12.626104 -1.9514894 4.923938 4.408066 9.13102 1.8306894 7.1837654 4.4311523 -7.432718 0.79400635 5.465326 4.930462 -0.15003045 -5.028455 -15.856251 -6.728452 0.6397865 -9.192446 4.3127003 -9.998735 -6.4078274 -0.09442435 8.551046 -7.829315 -6.6753926 2.695621 5.4341702 -4.05803 -1.0095037 -0.55708 12.727019 7.57379 -7.302424 4.131636 -3.000805 -12.854414 0.5792998 -10.476622 1.107212 -8.321731 -8.820948 2.5675511 0.01314573 8.0043 -4.0313063 2.0138893 -2.4272716 -3.3719969 19.17003 12.968593 -2.2658505 -2.8477662 4.3530684 -3.5952435 -7.372773 -16.502144 -8.046398 -0.4524066 3.8119483 0.044289023 -8.980313 -12.161875 -0.64697105 14.363762 4.718532 9.5020685 -2.8495338 21.92706 5.354124 -6.7067685 -19.82391 3.7254877 -5.6693034 4.8467546 11.635064	1beta-hydroxymaprounic acid 3-p-hydroxybenzoate is a pentacyclic triterpenoid that is the benzoate ester obtained by the condensation of the 3-hydroxy group of 1beta-hydroxymaprounic acid with p-hydroxybenzoic acid. Isolated from Maprounea africana, it exhibits inhibitory activity against HIV-1 reverse transcriptase. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a benzoate ester, a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a maprounic acid and a 4-hydroxybenzoic acid.
70789002	-4.499318 11.957693 6.0801697 -4.549209 -3.6440299 -27.587358 2.068957 -0.44746503 12.67949 7.062133 2.5407197 -7.323935 -11.252129 4.344685 4.4370747 -1.0637188 8.470088 -10.361096 -31.10273 16.532902 -9.183027 -24.885336 -16.328531 -9.199096 -9.295584 4.6711626 7.208332 10.296961 0.5492264 -11.048684 4.308641 -7.7509794 2.1154275 14.040348 20.944157 4.1717043 -8.228417 15.533533 0.89563286 2.3974514 -15.324114 6.605183 1.6368732 0.0018960834 -6.4484596 0.38825992 -1.3738812 11.447938 -6.033568 26.814175 12.517486 -2.9921646 13.595672 4.809421 17.442938 1.9817767 -2.6156735 17.278015 -4.3427334 -5.1770587 8.975439 -11.593778 4.6869917 12.245747 -9.801015 -0.8042352 10.04738 4.630735 -0.5778054 -8.152587 1.3549206 7.496652 -16.334427 3.5419793 -0.98110974 -7.5312138 -20.326014 14.148632 0.96694344 4.846786 -14.81135 -12.134435 -7.1799774 5.3383923 9.71065 -6.454319 11.73849 5.4125843 14.318115 -2.1161196 -0.34936142 -1.0718962 -0.73690355 7.9154396 -2.3742135 0.54189235 11.330748 2.6603131 -4.4336085 -5.2252254 14.388213 -1.5288438 -19.990633 -4.526881 11.171173 2.494809 -6.2783303 4.477957 1.1954576 10.139508 -10.575168 4.5968475 2.4044049 -2.3831174 20.67554 -13.092091 -7.0290246 9.251939 13.403411 11.588962 9.488433 5.1758113 -16.692713 -5.056264 11.463635 -22.352242 20.444408 15.586811 -15.281991 12.015361 0.98578864 9.831483 -21.81642 22.676662 29.71826 2.6188061 4.224585 -3.8171432 28.714062 16.979555 -10.069923 -1.2245867 4.4922814 9.027795 29.25533 -16.546095 -10.805442 22.636124 -14.925779 2.4310577 7.765524 7.2497582 -16.310226 5.9807725 3.8523529 6.7712502 26.928501 15.64807 26.921068 -7.0992627 -25.219389 -1.3739008 -13.850904 -2.2747867 5.5470786 -5.2576404 37.512012 9.121507 -17.396688 1.4213223 9.227398 14.716302 13.381007 -4.32123 -6.121392 1.0614442 24.660938 22.349142 -7.035488 -4.679189 -12.476403 -0.27087864 -15.810159 5.037122 3.3712575 -1.8340797 2.4163394 -7.4718947 7.3034124 0.86875474 12.421976 9.2542 5.204699 5.579762 1.658716 10.706759 8.078464 3.570107 4.3417754 1.7615715 -0.4314772 0.031004844 8.588044 17.82966 7.586382 -2.200432 1.329994 -0.77624863 1.6207328 10.53804 6.5777597 -2.5571277 -8.639326 -3.4844148 -3.0948532 10.626524 -6.638753 -1.443581 9.796163 -5.9116282 -1.0838279 2.3342757 -3.9388113 15.903703 -11.404744 -10.999081 -12.059917 9.228706 1.143879 9.384662 1.0425262 4.035745 0.42756206 0.7080184 -0.40874323 -0.46770433 12.1446905 0.45382535 -20.555922 -11.599147 -1.7588458 -0.55471253 -2.075213 -3.6975389 12.699458 0.40547478 -0.22918527 -7.5534644 -6.190212 -0.9873431 9.52363 5.2023005 -8.020064 8.477117 6.910349 7.6660123 3.038905 -17.558996 -7.256312 4.497846 -8.567332 -11.210188 3.404655 -1.0020735 3.0773373 -4.9575834 10.492592 7.381843 15.847627 -7.0562696 2.4202354 2.7146754 -1.318638 2.4687252 21.600603 19.770779 -4.7306304 -9.693428 7.306989 8.272403 -1.9587781 0.13320878 4.243902 1.044538 14.475697 -11.615869 -8.679948 -2.0706172 16.766188 3.5932045 11.742003 -12.869544 26.732042 -4.8484106 2.809404 -25.355917 -3.9370077 -5.3643813 13.814946 8.542545	Alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcNAcp is a linear amino trisaccharide comprising an alpha-N-glycoloylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
107917	-1.948976 8.202616 -3.455146 -3.3165188 2.822506 -6.045725 -12.787116 3.0014477 -3.2924297 1.5718141 5.45155 -6.1730595 -0.030965619 9.88189 2.2811077 -1.4946978 3.5439682 2.6461248 -10.944332 5.522416 -6.5031433 -0.73202163 -1.2699986 -7.075596 -1.2227756 -0.20412308 -1.7564197 6.624491 -1.1487817 -4.7342634 -0.9759839 0.4669768 4.614155 4.3922014 -0.05727232 5.208027 5.018404 2.1840436 0.6358107 -2.6106489 -3.4614441 0.045465566 2.9370103 -4.9536953 -2.4794195 -3.0522382 8.521738 -6.2419763 0.26382396 1.2192367 5.8614144 0.09686894 5.083962 3.264061 -3.7061176 0.8633984 -3.2656307 -5.9048295 -6.6800795 -1.7212573 -0.61466944 0.40857732 -0.7982222 2.2527587 -1.3037215 1.3975083 -1.1965457 1.6975286 -3.5195925 5.150345 0.5679344 3.2460992 0.22429425 -1.9043539 -2.4132652 -1.5796297 -2.1624515 8.08581 10.966842 8.083715 4.504946 -3.6971173 2.6263165 1.286453 -1.7982719 -0.85543156 3.1129193 -1.1256428 10.986736 -4.4494653 -3.8975086 -8.755749 -0.11953334 -0.8942304 0.505362 3.1616373 -1.9383172 0.08053762 -7.2853165 2.235538 -1.6001308 -5.4422426 -5.955831 -2.3439145 3.979719 1.8788162 1.0050769 -1.2193372 -0.28231815 3.8413978 -1.9547406 -3.9905784 -2.9044878 -5.7995424 7.1925125 -5.9025345 2.269672 2.828633 1.7278163 6.8088427 3.9062498 -3.9452157 -7.987592 -0.8245681 8.675694 -5.2268343 8.36726 5.042595 1.409928 2.5298839 5.70573 -0.7637832 -11.032612 3.6418972 11.852873 6.395455 -1.0079261 -5.752778 3.390798 7.4334283 -2.5298812 0.49039805 1.46951 4.375177 8.807128 -9.382561 -5.351376 4.346161 -8.246122 2.1669664 10.494479 -5.9399776 -11.753891 1.8278065 -2.0070379 -2.5220864 6.6041756 1.4284742 -0.10017726 -8.0268345 0.41453588 -1.3643157 -8.38648 -2.1099908 3.711881 -5.752961 13.62354 2.2716694 -2.2193332 -2.3662338 -1.9344791 -5.095838 10.549162 -3.614487 5.90929 -5.298542 3.3982456 -1.5706875 -4.1019716 3.5052884 8.046673 -0.31990308 -4.7688255 -4.0927124 6.8460097 -1.147536 -8.343244 5.6057267 -2.4241676 -0.54120594 12.043055 -1.7936214 -1.5343492 -3.1612465 -5.753114 -3.8496 1.4874879 -4.0958443 -1.0145718 -0.45634776 6.4775705 -9.848014 1.6180991 2.1470425 0.22921248 4.5585017 -0.49191356 -4.3545585 7.9001274 2.991168 -1.6495571 11.475167 5.222678 5.4962306 7.924821 2.4218583 -1.8083256 3.1746733 -4.2960176 -2.4246383 5.098287 -14.198058 -7.507274 -4.148476 -7.9017735 -0.64708537 8.622359 -7.15869 4.946505 -5.8890376 1.5078794 10.611717 5.213003 -3.7692847 -1.4878583 1.6196388 -1.9071107 2.9700527 2.3850827 0.60381365 0.3103633 -9.826926 -7.42583 3.6145635 -0.65867174 -3.536314 7.8149314 2.5178823 -5.7608867 1.0521994 4.019345 7.379769 7.6613183 -3.2978146 -6.046612 -1.8984959 5.1507015 -5.71124 0.976953 -9.101954 -2.0159616 -2.5862458 -6.7204423 5.9979978 -9.030452 -2.9180045 -2.5530157 0.77691627 0.5714454 4.859298 3.2256165 -0.6617728 1.9959928 10.304636 14.271593 -5.965703 3.5642176 4.4117055 -2.435127 -1.8162451 -8.55998 -7.572344 -4.744967 7.630959 3.4773393 -3.238133 2.6545107 -2.483494 3.7212088 -1.4551501 1.5069712 3.090727 7.629756 -4.1596723 4.547898 -5.141698 3.21135 4.0369744 0.9102211 4.495643	1-hydroxymidazolam is an imidazobenzodiazepine that is midazolam in which one of the hydrogens of the methyl group is substituted by a hydroxy group. It is the major metabolite of the anesthetic, midazolam. It has a role as a drug metabolite, a human blood serum metabolite and a human urinary metabolite. It is an imidazobenzodiazepine, an organochlorine compound, a member of monofluorobenzenes and an aromatic primary alcohol. It derives from a midazolam.
135501639	-1.8986027 7.263617 -1.471393 -0.6330507 1.9023287 -10.213415 -2.9446926 4.6387143 5.2882504 3.5647175 3.509808 -9.262627 -3.58671 11.515314 4.462982 -2.473801 2.5670176 -3.0107017 -17.810774 6.0932646 -5.6734414 -7.1957083 -8.113638 -3.9435532 -5.5068846 0.57673556 -1.4179038 4.4087 2.3369195 -8.29366 3.4078507 1.1467205 1.4770894 6.0591598 11.510687 1.0950189 -1.3498983 6.360411 2.5436926 -3.5169199 -3.6935148 1.175213 -1.0201077 -2.4289458 -3.706399 0.5939009 1.841352 1.6374712 1.6008438 7.0386934 6.562386 -4.2360916 5.3579636 3.4687624 5.863674 -1.6856573 -0.73616695 -1.4754547 -4.215475 -2.476829 -1.2971979 -1.7698985 3.1839528 4.016475 -5.9957 0.39189154 1.054234 2.6302605 -1.408987 -1.5381404 -0.09759374 0.6231585 -6.3856554 0.8961952 -1.8676083 -0.98777133 -5.8813667 6.931674 3.652495 3.422837 -2.8175697 -4.800535 0.89384013 4.5149856 1.3383665 0.4804501 6.9302807 2.5859735 3.8473098 -5.4584174 -1.6878076 -1.4949871 0.5952666 -0.8381437 -1.1696343 -0.7496834 1.7357719 1.1994046 0.3356558 -1.4992452 0.064794876 -2.087115 -7.369478 0.99349123 5.8660307 0.9558971 2.6971216 0.8675744 -0.47320032 4.69298 -6.3501215 0.29592794 -2.1816444 -4.938187 9.064718 -3.8409874 0.108741984 3.1887584 6.1435976 6.9899945 8.061468 -0.31472343 -10.590658 -1.3639185 6.0950594 -9.444233 13.228261 4.747669 -2.9120312 7.003562 3.6940985 0.9804291 -10.586193 8.573656 14.288887 3.0367835 4.4028535 -2.1474721 9.653703 9.063321 -2.346764 -2.249781 3.250277 5.012476 11.206018 -2.3681655 -3.358119 9.643755 -9.882241 0.5519155 7.09392 -0.18828928 -14.281741 2.0912488 -1.8461635 -1.0610282 10.021883 4.0511537 8.077592 -6.259831 -4.6440473 -0.32656714 -10.80752 -2.2014422 2.9640653 -6.095271 17.305271 6.346544 -3.1337888 -0.37246993 2.8567927 0.51578796 7.684929 -3.0962927 2.7367792 -2.0729175 5.1077175 2.4317703 0.14465162 3.453293 -2.2177646 -0.44927204 -2.266136 -1.9940178 5.5341616 -5.5477138 -1.8553106 -0.4642203 -0.9106981 -4.4500685 9.009485 0.6368855 -0.13446355 0.7008029 -1.6651729 2.209448 -0.9123909 -3.467036 -0.42875308 1.1194649 4.0895863 -3.927909 3.3487787 5.684514 2.5011642 2.00441 1.1993836 -4.099105 3.448153 4.186904 2.5453367 4.350298 0.5008248 4.457241 1.8599398 6.6434655 2.0894086 4.8450613 -0.76195216 -3.2469277 -1.5180032 -11.244571 -3.358792 1.4979719 -4.5427365 -6.13002 -1.1449428 -4.066154 3.6131673 -3.3502123 -0.49643245 3.511906 0.4105167 0.40449357 -1.8494475 1.334828 4.2775507 0.09123236 -1.7002474 -2.7778273 -0.12414104 -5.5169845 -4.257058 -0.67550695 2.0036747 0.692008 2.345637 -2.1152065 -2.3083003 -1.2236826 5.618275 3.1678915 1.6632276 3.181761 1.779139 4.733518 0.36991513 -9.734753 -3.1517887 -2.0490625 -2.7783298 -2.8222096 -2.339207 3.3847084 -2.2668154 -0.16039032 2.7444084 1.684435 2.4453003 2.5213218 0.84173304 1.799875 1.8807977 1.8537519 10.143895 1.7631776 2.6661196 -1.5505304 1.7074652 -0.2532593 -1.645204 -4.0425277 -0.07065536 1.7679536 3.8781793 -5.019982 -1.4760993 -4.211219 5.1070065 -0.106657386 1.0970151 -1.5578108 9.7387495 -3.081505 1.043358 -7.535046 -0.014273897 1.2610613 1.9046847 1.52986	N(2),N(2)-dimethylguanosine is a guanosine where the hydrogens of the amine group at C-2 are substituted by methyl groups. It has a role as a human metabolite.
135563785	-1.611402 3.3504999 -1.6966248 -2.7945032 2.3243282 -4.666622 -3.0001833 3.9371216 -1.9135797 1.988878 2.9185638 -4.3189883 0.23917408 1.7801585 2.0254173 -0.6528177 2.0164883 0.24109328 -6.559373 2.7873604 -3.4289024 -4.339736 -1.4924905 -6.2626595 0.9222246 1.1573538 0.48710102 4.1885357 -2.2461598 -3.6524544 -0.13754565 -1.9158511 2.206824 3.9015248 0.6794772 4.3522954 -0.46108365 3.9672565 0.31435236 1.8892626 -2.468004 0.29647383 -0.20604901 -2.2862961 -2.2329779 -0.38197348 3.3263535 -0.08412376 -1.0621948 5.154074 3.4496088 0.71173215 2.3410344 2.783408 0.15756118 -1.5299737 -0.6242021 -1.7968379 -1.0892941 -2.125838 -0.44878358 -1.5298733 1.889917 1.5196016 -1.468863 0.93169516 1.275656 1.1795985 -1.4046277 2.0378306 2.1799288 0.69692266 -2.614539 1.1323078 -2.3061893 -1.4922658 -3.1799192 3.2538986 4.0796103 4.283475 -1.3290665 -3.131896 -0.6210987 2.0957656 0.9887905 -1.7232959 -0.55319816 0.13360108 5.6685534 -1.3673811 -1.2599292 -1.291882 -0.28978208 1.8076895 0.4097585 -0.14663453 0.9367174 -1.5822107 -3.0200307 1.9188427 0.02295351 -0.9344196 -3.9891016 -1.0492126 1.2875713 -0.055938654 -0.12710926 -1.7339722 1.1001621 2.0601494 -3.1750715 -1.3977196 -3.0894163 -0.82304955 3.9477546 -3.204475 1.7964178 1.5850581 0.8126389 5.4455495 2.533156 -0.19370204 -4.313533 -1.0208416 3.6751962 -4.001637 4.5192895 4.0395036 -1.455707 2.7050114 4.415676 0.15538293 -4.577881 2.4425447 4.5909038 1.7035552 -2.3276324 -2.1439052 5.7237344 4.046936 -1.9578112 -1.4077528 -0.21827105 3.1708431 5.6434264 -6.418859 -3.182633 4.0431805 -6.0083814 1.7736368 5.205384 -1.6335416 -5.249559 2.1383328 -1.7017231 1.1136737 5.8412037 1.6734257 2.5482223 -3.7501824 -3.1897917 -1.3593478 -3.0534408 -2.7748687 5.0164146 -3.0105155 6.351924 3.1552212 -3.1232421 -1.765286 0.13708526 -0.0882791 3.8994107 -1.1164103 1.2498938 -1.2661024 4.8603387 2.3828907 -5.129104 -2.1208577 4.157727 -1.9257355 -3.9314833 -0.71279544 3.6353846 1.6272047 -2.1642861 0.65400344 0.4161745 1.7700013 4.932909 0.6187085 -0.1465386 -0.18772438 -4.5659575 0.30513424 2.0452302 0.9897691 0.984958 -1.6361301 -2.2375183 -5.453498 1.6907978 3.5455284 -0.94835055 -0.47184697 1.1555315 -0.54049927 3.1254926 2.1064715 -1.7806578 4.245853 1.2564288 -1.6258149 3.1123097 0.4498694 -3.0397172 0.5951154 1.2277049 -1.9523783 1.0849378 -1.2892241 -5.186019 1.0481249 -6.1573086 0.007000603 1.3953497 -0.15828934 0.16201168 -1.1156294 -0.19163775 4.9325724 -1.5347823 -2.1965685 -1.1801343 1.6203139 1.261656 0.43489903 0.5484562 -0.5054865 0.498253 -1.7112522 -1.4397737 0.7293029 0.88814455 -2.3516786 2.7821712 -0.21504197 -2.0484154 2.4417906 3.9601612 2.7624974 2.0428066 0.85653055 -2.9781358 -0.90131927 3.1876562 -4.925024 0.47483644 -3.5266988 0.31826308 -3.7502072 -2.8041816 0.7920464 -1.9710248 -0.4036643 2.0960293 1.1548079 2.5068974 1.0038055 -0.14267443 0.493932 2.3143334 4.73353 5.6186714 -1.3208029 0.8528276 1.0024508 0.9614956 0.5317234 -4.189218 -3.780695 -0.9037627 1.6596382 4.833645 -2.775725 2.0219893 0.35244715 2.8527415 -0.74347657 3.6347177 -0.15938511 3.870975 -1.1040822 1.3552172 -4.513298 2.4993627 -0.2680189 1.5412526 3.4472065	3-[(3-aminopropyl)amino]-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 3-amino-4-hydroxybenzoic acid in which one of the hydrogens attached to the amino group has been replaced by a 3-aminopropyl group. Derivative of aminohydroxybenzoic acid, a novel and abundant metabolite found in Acinetobacter baylyi ADP1 grown on quinate carbon source. It has a role as a bacterial metabolite. It is a primary amino compound, a secondary amino compound and a monohydroxybenzoic acid. It derives from a 3-amino-4-hydroxybenzoic acid.
1174	-2.3874993 2.1517766 -1.481029 0.9659773 0.060332477 -2.7177114 -0.6466416 2.1355598 1.4869753 -1.2755185 -0.15193048 -1.6872926 1.364686 4.1465554 -0.07742053 -0.48390037 0.35151306 1.8510126 -4.7081237 2.0980706 -2.3102064 -1.2725748 -0.30188125 -1.7808267 -0.62694216 -1.5914812 -0.828139 1.3666455 -1.0119916 -1.7096095 -0.9286822 -1.1860075 2.5579858 1.8291876 1.6737258 2.707099 0.97550625 0.3778839 -0.3144878 0.008387759 1.5276533 0.8172747 -0.45323372 -1.723358 -1.559079 -0.5446879 1.9968809 0.5713841 0.24711308 0.16994786 2.5322168 -0.31544214 0.5468677 1.6408596 -1.3343842 -2.4730036 -0.36908394 -3.529655 -1.822261 0.27648237 -1.7321448 1.6079602 0.34288675 0.36124662 -1.7675118 1.2447451 -0.6958763 2.4696033 0.13992289 -0.11639549 0.48313165 1.5290205 -0.4331262 -0.9249277 -0.59923726 -0.77355933 -1.9604576 1.5477557 2.006918 3.4372244 0.77482295 -2.1635132 1.8173263 1.4148612 -1.8449584 -0.39850873 1.8254095 0.46305984 1.1679177 -1.7848631 -1.2636378 -1.0488412 0.25131044 0.992142 -0.7099927 1.300714 -0.41199076 -0.6563837 -2.1984987 -0.691534 -2.47836 -0.31495497 -2.8339307 -1.2155342 2.847686 -0.94779146 1.8404456 -1.3042225 -0.7420656 1.5600098 -1.1258909 -3.3641431 -1.2332914 -1.0646907 3.2655058 -1.0741146 2.561401 -0.37820584 1.3716176 2.3396199 1.1211034 -0.81502336 -4.3719964 -1.9604828 2.9400845 -1.6750138 3.815847 1.4426113 1.4927766 2.4043055 3.1454132 -0.11942146 -3.5454807 1.1936178 4.7604666 1.0896139 1.0392611 -1.144145 2.0541315 4.626999 0.42468855 -1.6646457 0.8762882 3.3009772 4.3207307 0.02053532 -0.23083353 1.818258 -2.1513536 -0.13931009 2.3444402 0.81329954 -7.420277 -0.6601515 0.035121515 -1.2328929 3.248298 -0.95328903 0.6166589 -3.4342299 0.081915535 1.2899995 -3.4168978 -1.2148689 1.9485737 -3.433797 3.3571074 1.1794055 -1.4620316 -1.2358105 -1.1216779 -0.56991047 2.4107594 -2.1895442 1.57391 -1.3082869 1.4904141 0.35405484 0.537164 1.573337 2.0850034 -1.3680313 -1.3261585 -0.31371492 2.7180061 -2.78214 -2.0348506 1.5489005 0.268591 -1.7645779 4.8373265 0.9693075 0.26808834 -1.0446185 -2.2756114 1.0296073 2.1969633 -1.4580647 -1.8011297 -1.2815706 0.17202406 -4.1610017 1.9923067 1.1578679 0.6866375 2.6181464 1.0107263 -1.7871141 2.6355784 1.2346531 0.83570105 2.8640919 1.2945648 1.4571471 3.326991 0.4542892 -0.421295 1.4765604 -1.4091386 -1.1425881 0.30582958 -4.067189 -2.0808418 -1.317146 -3.0610254 -0.99177164 1.0515982 -2.3566923 0.61363244 -2.9575343 -0.6104618 2.271607 0.86984414 0.12893838 -1.283129 -1.201718 0.61612105 0.14635356 1.1239753 -0.23669226 1.4059405 -3.7472758 -2.5262594 -0.31846958 0.67804784 -1.6632534 2.000968 0.407771 -0.6230082 1.1143333 3.1564345 1.3026013 0.33883646 0.7732351 -2.1052265 0.86720717 1.7414644 -3.5557716 0.47448948 -0.905153 -0.7847101 -1.3175592 -3.3179984 1.5064863 -3.536846 -0.20072435 -0.095645 0.16519344 0.651228 0.36408487 1.6951813 -0.06705256 -0.49566448 3.0141191 2.6717649 -0.54547805 2.5442085 0.97150266 -0.38776848 -1.9079037 -2.3005016 -2.7280397 -2.4590309 2.1051905 1.5792928 -2.0927048 -0.6657454 0.30062586 2.4837854 -0.50972724 0.14278947 -0.27765262 3.3578196 -1.9373652 0.2860285 -0.7364415 -0.06637889 -0.6509289 0.82593083 0.8592865	Uracil is a common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription. It has a role as a prodrug, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen. It is a pyrimidine nucleobase and a pyrimidone. It is a tautomer of a (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one.
79034	0.5233089 2.242855 0.9790141 -4.415872 0.68569213 -3.0904868 -0.7455052 3.647546 -2.8337486 2.2936208 2.0099797 -5.401429 -0.29789716 -1.7639772 -1.102828 -2.940678 -0.42900425 2.568122 -5.381066 0.39912373 -3.2280176 -2.754548 -0.7441281 -8.23159 -1.207191 4.734129 0.6431039 4.7722893 -3.4904108 -3.6040788 0.08265293 -2.8288271 0.3816284 4.0505276 3.7779732 3.726915 -3.3817213 8.983289 -1.2673573 4.846673 -2.3898838 -4.5752883 0.12577984 -0.83566105 -6.4129386 0.45611605 -1.4532192 2.454101 -0.44782403 4.5726695 3.3576121 2.124923 3.293543 3.7306602 2.400527 -3.830141 0.91018397 -0.67870396 0.85500443 -2.2053745 -1.1089871 -6.2410817 1.176639 6.8955173 2.541227 -0.061443508 -0.27548242 -0.5266812 1.6467403 -1.402117 0.48600394 -0.3448354 -2.36661 3.3390086 -1.4274842 -1.0395712 -0.5504551 3.7122211 0.5575001 0.52583253 -3.8058887 -2.3680544 -0.20757797 3.5549824 1.6405346 -0.16398801 1.3419688 2.4513829 6.6242957 -3.214225 0.8791039 3.9386406 3.4330823 -0.20805094 0.6372759 -1.0127082 0.6339745 -0.43493414 2.1280162 4.122908 2.9315856 2.5497887 -3.769897 -0.9521495 -5.0150943 3.1813982 0.61659825 1.7543736 2.5058267 4.9509993 -2.7705898 3.6056933 -4.4699864 -1.528481 0.9008403 -1.4441285 -0.1823805 2.5408425 2.4249945 6.3432875 6.1823273 2.7991874 -5.181186 -0.47569072 1.533426 -7.430823 4.124962 5.745397 0.0038709259 2.967798 6.3031745 -4.038112 -2.6213617 2.1742249 4.3604355 -0.91181695 2.8521135 1.7004457 9.598963 -0.13265923 -4.766489 1.2330861 0.6611303 3.5885878 7.0748987 -9.152854 -4.3074484 6.803789 -5.016726 1.7788619 2.8452353 -0.7038994 -4.3490148 1.7828025 -3.1710541 2.877438 4.924096 6.4361334 9.335786 -0.23373798 -6.9497595 1.0023024 -3.6174848 -4.358795 4.082303 0.16129106 4.9984875 5.565677 -2.8433533 4.4245224 2.6025875 4.4782467 0.19038554 0.28553286 -1.6546015 -0.5514644 8.521087 3.6722076 -7.434072 -7.4694796 0.881449 -0.44648558 -3.7466857 1.3076332 4.4721704 2.9035735 -1.2843288 0.35949016 2.81736 5.0778065 2.8829246 7.3742857 -1.5953416 0.14069778 -1.1344866 1.7308054 1.2494928 4.397559 3.3667855 0.5358868 -5.0626025 -0.665605 2.4788916 3.7080057 0.6280789 -5.1079144 0.72001195 0.32322514 0.30416468 0.89500034 -1.7260495 0.2854289 2.6336231 -6.0470333 1.3720552 -1.4918483 -5.4868813 -1.1137213 5.815131 -2.4158208 -2.2192388 3.6679108 -3.7507765 3.9899063 -10.470616 0.82709223 -2.8314729 1.7676389 -3.781269 4.026291 -0.22514781 0.8808669 -3.9424388 -2.2167063 -0.36183193 0.45066866 6.7049885 0.8091389 -2.932629 0.8935424 -0.54140246 -2.3461802 0.9849359 -1.1448282 2.4855947 1.1490669 1.7396688 -1.5750628 -2.8738887 3.6546292 4.6851006 -0.7696075 -1.3599786 1.4987932 0.96655524 -2.129125 4.141327 -5.0989695 -4.5315266 -3.0624905 0.37321222 -4.6810937 -0.22811137 -2.0567865 2.6780033 -0.1406647 1.6553897 -4.299906 4.433913 -2.4024067 -3.777408 -1.2982281 1.9483609 2.1685948 1.2425047 6.9984155 -2.8434477 -3.173168 2.8763216 -2.7817094 -3.9022584 -0.57053757 -0.77004886 -2.6611624 5.2632985 0.7638021 0.64200366 0.044612184 4.6501856 3.4391193 5.3370347 0.5408269 3.8019023 -0.03985025 1.7423776 -5.1202784 3.5057225 -0.61309165 4.226467 3.9322062	12-hydroxylauric acid is a medium-chain fatty acid that is the 12-hydroxylated derivative of lauric acid. It has a role as a human metabolite. It is an omega-hydroxy fatty acid and a medium-chain fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 12-hydroxylaurate.
25229651	5.6602345 9.476356 0.8993665 -4.8063636 -9.880785 -16.221975 -4.065842 -3.2764864 9.710773 10.255393 9.673738 -11.722903 -7.045304 16.67587 6.037911 -1.0259912 15.524002 -8.098891 -24.1024 12.316179 -8.056461 -22.033072 -14.943784 -2.4187608 -16.044767 2.0854123 -0.55090415 20.552635 0.26439145 -12.091944 5.182749 -0.29209656 -1.7474208 13.278518 23.649944 -0.10615863 -5.081066 11.404261 -4.446454 0.86377543 -13.427476 9.4482975 13.89207 -4.7462473 -5.223935 -3.6306524 1.9814408 3.0048773 -3.1272082 16.482956 12.774022 -9.748742 9.094608 2.2173274 10.518166 10.640307 -2.05766 13.248014 -4.5165405 -3.1790864 9.962736 -14.341065 -2.1350932 22.563465 -10.3503685 -3.5619853 8.25799 7.0621443 2.178297 -8.705265 -7.9853044 6.425084 -15.882417 -0.63442725 4.980891 -8.128166 -12.847132 20.09613 3.8756151 9.738382 -8.479099 -5.141821 -4.0652537 12.416205 6.1808214 -9.408315 7.825352 -5.295409 18.30075 -5.6264277 2.3086448 -3.6687865 -5.839854 4.610175 -2.966958 5.817786 5.7028775 7.299941 -7.6308565 -7.049632 7.0192637 -13.256363 -13.5503025 1.0480053 10.977355 8.037803 -8.55942 -11.113027 -4.2880607 12.083805 -12.006165 6.022442 3.2638078 -3.3181314 16.92533 -10.963708 -2.174623 3.0075216 12.348791 14.7772455 7.3896008 6.22195 -10.079845 -3.277051 13.244059 -25.072239 20.801418 10.835825 -10.686654 11.876941 3.3893404 2.7788076 -20.015364 11.874828 22.488663 7.7395267 5.874575 1.1379561 21.601433 15.6721325 -11.386044 0.2479979 1.3228173 5.7077246 16.110283 -15.989713 -12.669078 14.086422 -11.481184 0.6948489 -1.358665 -0.8774363 -15.163651 6.876464 7.585811 1.2474223 14.586777 11.537893 19.792612 -8.968503 -16.036785 3.013043 -8.804263 -5.831701 -10.793528 -1.4374449 29.093853 9.540111 -14.501035 -4.3383937 6.652752 16.06661 3.8786151 1.4456162 -6.6682434 -3.9677782 7.2212315 16.84722 -6.412947 -1.2685924 -9.515333 4.4542055 -16.195713 0.0979927 6.7161703 -1.3108099 -6.081793 0.06992906 3.961173 2.1495035 13.046938 10.062505 6.112964 -4.146882 7.633884 3.341993 11.545768 0.10528888 3.270337 5.124279 3.0722265 3.17869 8.66307 18.857214 6.3806033 4.6994476 8.156257 -0.4828326 4.19641 11.603376 3.5077424 -4.3411055 -12.888985 -10.067259 0.9694178 7.991122 -0.93198025 -0.9513626 5.042667 1.1186023 4.2875257 -8.076463 -6.421525 4.90471 -3.930008 -14.558529 -8.367137 5.624779 3.9714744 10.542437 2.2987645 5.6158614 4.981284 -3.5168326 3.3074667 4.2086425 8.70809 0.5126748 -11.322042 -14.34952 -8.399998 0.81707466 -6.416765 2.9015698 -1.593261 -2.1920242 -0.80455583 2.5342681 -7.621534 -9.537811 4.6924167 3.8681448 -7.01964 4.0403795 4.103394 14.40595 4.25626 -12.001056 -0.6983894 2.993533 -12.659747 -1.4676584 -4.8723507 0.5082958 -3.6562214 -6.597994 6.9703207 1.3427501 11.239096 -4.314457 1.5233519 -3.233741 -3.2657635 13.152686 17.69314 4.8833327 -1.5976694 0.011550788 0.019747809 -3.2449403 -13.727727 -5.0719166 -0.5243335 4.242743 5.8059554 -11.77647 -15.375066 -2.1323795 16.690731 6.1609426 11.84215 -5.221204 26.315237 0.7695579 -4.1300163 -24.937115 -1.3784034 -7.017048 7.144434 10.596358	Enfumafungin is a triterpene glycoside and hemiacetal isolated from a fermentation of Hormonema sp. and which specifically inhibits glucan synthesis in fungal cells. It has a role as an antifungal agent. It is a triterpenoid saponin, a monosaccharide derivative and a lactol.
91666409	4.674257 13.108082 3.4981341 -7.9801035 0.9142765 -8.610487 -5.4375753 4.8118997 -8.33796 9.102216 14.831824 -7.9131474 4.0191116 0.25532755 1.9761117 -4.6704946 5.588774 6.3636456 -17.078728 5.366109 -5.0913696 -5.7642965 -2.2876263 -13.446181 -7.852573 7.11973 3.3962028 13.649594 -7.29333 -9.20319 0.02942771 -6.7484336 -4.7302475 7.5599623 16.496532 9.748789 -0.3405471 15.3119335 -1.9368715 5.8819404 -0.5343785 -9.811836 -3.6498675 -4.437696 -12.683326 3.5252526 0.85782397 2.9923205 -3.2903779 7.276324 12.021845 6.129587 9.67435 7.197608 6.1298437 -8.52098 0.0610302 1.5760238 -1.2876872 -7.9040337 0.88393605 -12.294638 3.8876898 16.335173 3.4801645 0.8743112 3.7270906 -2.400859 6.3358912 -7.3758564 3.6679187 0.30893555 -8.1515665 4.558642 -2.088479 4.4490705 -5.8389606 10.636285 4.966996 3.8347669 -7.196565 -1.5111536 2.001218 10.960852 2.3527222 -1.6268302 2.4171345 2.8019576 16.442905 -9.902705 1.3697659 4.0001016 9.475104 -2.1064768 -2.773958 -0.3780257 2.719306 -0.7347138 4.418334 5.800594 7.7900586 5.012764 -8.153986 -2.4755862 -8.922271 4.8466454 -0.24543765 1.330624 5.7605367 12.095707 -8.730192 0.2901407 -13.802189 -4.3365884 2.749296 1.5393288 -9.675662 7.776042 7.4179173 11.394886 17.195036 1.9731016 -3.5540273 0.7626225 10.405732 -22.563463 13.9730625 17.021614 -5.433968 15.124207 13.642058 -7.5256467 -7.810792 7.067378 13.388638 -5.274257 4.681763 0.8741211 18.673285 6.1520076 -4.67235 -0.51579547 2.473418 7.626458 14.883122 -20.662369 -4.1416073 16.62602 -12.9039755 1.1874495 2.9729948 -0.9577929 -13.325321 3.4463804 -4.749021 3.932329 5.8741198 14.358999 20.084917 -5.7205205 -15.046315 4.575263 -6.841218 -6.8789926 13.205702 -0.8993279 8.656521 11.3499155 -8.028268 7.5408993 3.1463804 11.050795 1.4952948 1.5769496 -2.0493753 0.7306173 18.781513 6.725199 -9.260964 -9.561895 0.013215363 2.3539155 -6.7135353 1.2106868 10.636696 4.3331447 -1.5525608 -1.6919003 5.6690373 7.674832 3.7543435 15.85376 0.35317847 -2.0068865 1.6297358 6.727515 7.30184 5.2250667 4.3885074 2.2707722 -4.257767 -0.26650026 5.820957 4.2522907 4.8795457 -5.8140907 -0.07997973 -4.020081 3.0910993 1.4108136 -3.556471 1.800589 6.5801086 -10.688399 2.060734 -1.500734 -2.0880902 -4.6182885 10.9877 -5.165005 -5.346085 10.691819 -6.9329934 6.6002264 -20.872042 3.1349607 -9.904597 0.6302515 -4.9933553 5.9628377 4.630187 4.100033 -4.035478 -7.2787056 2.9341977 -0.27265057 14.414653 -2.7380223 -9.969296 -6.132712 -0.27471778 -0.92407966 3.698671 -4.8676887 5.169575 4.5418253 -2.5985818 -1.9511108 -3.9053402 14.2304945 11.569703 2.325893 0.72975594 1.9001768 3.4418705 -5.9981623 11.006604 -8.331267 -9.79609 -5.6538005 4.764158 -7.6070356 -3.6427217 -5.4845886 6.7044187 0.6031906 7.9966736 -4.017757 11.226672 -5.7454233 -5.1460147 -0.652273 1.3258357 -0.6195599 3.8128262 16.942198 -3.06427 -4.4954066 9.06345 -3.8695414 -5.746741 4.2671494 -5.8667507 0.95492 11.984384 5.1746564 2.2778912 -4.9008136 9.608306 6.290248 8.072789 -0.4795373 8.351885 -2.716003 6.1545987 -5.7524805 1.2070464 2.6685047 3.4996123 4.88	N-arachidonoyl-sn-glycero-3-phosphoethanolamine is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as arachidonoyl (5Z,8Z,11Z,14Z-icosatetraenoyl). It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-sn-glycero-3-phosphoethanolamine(1-).
86289885	1.262284 5.8572793 -0.7620038 -5.653513 -1.2960526 -12.14516 -4.1250777 4.1093774 -0.64665806 4.1354046 6.0769672 -6.6943393 0.39437538 6.28179 3.1154492 -0.9141902 4.754038 -0.046569675 -16.61418 6.7394304 -5.943346 -8.986102 -2.6993043 -9.737095 -4.8403115 1.2102213 0.95264024 13.011533 -2.9107094 -6.4826837 0.71277964 -3.232476 0.87058574 6.9803033 10.607071 4.364603 -0.74178505 7.979344 -1.3229855 2.1823072 -4.8060474 1.7506049 0.40548855 -4.067297 -4.7440257 -2.7243624 2.749695 0.3305105 -0.53421926 9.430415 8.350852 -1.0362711 5.0170226 2.4066741 5.0927215 -2.079241 -3.5987365 0.9951161 -2.5011563 -0.8442151 -0.29451007 -5.2065654 0.3356193 8.865718 -3.1379619 1.4309924 2.6753268 1.9613125 3.0100772 -3.5054436 1.125745 4.0350657 -7.7099423 4.3807893 -2.4591465 -2.9339795 -11.917935 9.906544 4.879942 7.916442 -7.1118073 -4.419901 -0.33356398 4.4358087 1.6452602 -5.3863034 0.5748469 -0.5495841 11.237012 -4.7588477 -1.4513326 -2.3034081 2.126937 2.5015178 -1.3312562 -0.7882615 2.1311114 -1.3334687 -2.7309906 -1.310478 3.460774 -3.0092332 -8.184527 -3.5449166 3.0022714 4.180893 -2.8992856 -5.3788104 0.5490029 5.530937 -5.356788 -1.4638058 -4.692638 -2.091852 8.217737 -4.932637 0.29377913 5.518026 5.583911 7.6810293 6.426279 0.49199945 -4.800173 -2.7081718 6.776461 -15.247417 11.564652 9.876895 -6.596367 4.614075 5.8344383 -0.9804491 -11.830804 7.362226 11.252677 2.232073 0.6536357 -1.4820454 10.336804 8.128005 -3.8692474 0.012858756 -0.9401246 4.1377053 13.326391 -11.528867 -5.205205 9.636059 -9.586156 1.5627784 5.8112626 -0.99710727 -11.417611 3.545616 -0.90929717 2.8429592 8.418108 6.499918 10.957306 -6.945036 -11.564218 0.73908025 -3.9503682 -4.283974 3.9883103 -2.4882612 15.406729 10.095444 -8.025645 -0.8664391 3.2481651 7.650163 3.2739022 1.9732041 -1.0343033 -2.317611 10.463272 6.0946827 -7.2861724 -4.042492 2.9676788 -0.94246495 -9.420258 0.18207303 4.9417853 0.84552085 -5.3468747 -1.7074976 1.2507868 3.7596228 7.465227 5.5844984 1.1424164 -0.9803389 -1.3498787 2.0234284 5.9861693 1.507461 2.6241212 2.1014533 -2.0981684 -3.2655747 4.25603 7.4516783 3.0544264 -1.2688152 1.984074 -1.8767303 4.2925725 3.329129 -0.27707928 1.0121158 -1.2699033 -4.8760457 1.243188 2.8930326 -1.8158469 -1.2780484 3.9203455 -3.8928874 -0.27805325 -0.62388027 -7.0882683 3.7673445 -10.060768 -0.22752985 -4.4252105 2.1189458 0.28939 2.816885 4.227315 6.303069 -0.3032434 -2.3132112 -1.594694 0.36554343 5.9231877 -0.46557292 -6.2190213 -4.3884344 -2.7992213 -1.6166002 -1.2938399 0.10413229 2.4598768 -0.23013082 0.8638489 -1.9309702 -5.258529 1.1444502 6.10833 4.229429 -1.3820419 1.7876512 -0.17324826 1.2853385 4.975886 -7.7585278 -2.2132611 -1.6288664 -2.8576508 -3.8699794 -3.8971083 -0.76166946 -1.7355684 -0.48201373 3.1870637 -0.51655096 5.2676 -0.23690091 -0.56188065 -3.0509737 1.630006 4.7997475 8.921132 4.0422845 0.15575862 -0.8473142 1.8586593 -0.15761861 -7.225463 -3.579552 -1.370489 4.2866836 4.0927563 -3.212505 -0.07650747 -4.0296845 7.143867 2.4076946 3.9337397 -1.6472852 10.432741 -3.6694424 0.5412374 -10.184347 1.4361932 -2.1680052 3.5314517 5.662373	Hbas#3 is a 4-O-(p-hydroxybenzoyl)ascaroside derived from (2E,8R)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(p-hydroxybenzoyl)ascaroside, an (omega-1)-hydroxy fatty acid ascaroside and an alpha,beta-unsaturated monocarboxylic acid. It derives from an ascr#3 and a (2E,8R)-8-hydroxynon-2-enoic acid.
187909	-2.730578 3.2935224 -2.2096803 -1.2631311 1.3833028 -5.6353855 -4.105346 1.7436627 -2.1985266 -0.6721682 3.227207 -5.0274663 1.459457 4.132602 1.4640923 -0.08590534 1.0267655 1.390818 -9.099441 4.867247 -4.735008 -3.4158132 -0.14334436 -4.581788 -0.16522348 0.4012561 -1.1542634 3.9630651 -2.4951777 -3.2971864 -1.9405159 -1.9617602 4.3596005 2.674889 0.73512036 3.7546387 0.9018264 2.8062155 0.24697874 2.2297394 -1.6301832 -0.18200943 0.24528672 -3.1650121 -2.6944036 -1.4654765 3.7410965 -1.3583912 -1.2675835 3.1600063 3.054723 1.2577326 2.5022569 2.4540875 0.55063194 -0.7071103 -2.321018 -2.8980026 -3.109566 -1.2564276 -3.0318646 -0.2404507 1.6402872 2.7867937 -3.073054 2.7449765 -0.2408836 1.6237025 -1.0189307 1.8693182 1.161064 4.196409 -1.1379098 -1.1821122 -2.04266 -0.06562516 -2.0877726 2.741082 3.8487039 7.1329036 0.3887885 -1.5443211 0.46563643 1.141541 -0.6199358 -0.72388315 1.472033 0.9623021 4.2198334 -0.47558635 -1.2021248 -2.01219 -1.0814921 1.711524 0.12862638 1.7694626 -1.2971706 0.38807005 -6.5965667 -0.13839376 -0.00093015865 -0.88406485 -4.7495427 -3.1117153 2.3691657 -1.1665179 1.7418145 -2.3176227 -0.20854607 1.4467862 -0.19788374 -5.4000564 -3.459068 -1.2014358 3.4603648 -3.1205664 4.7999077 1.9092436 1.4048862 5.0672746 1.1915331 -2.0678859 -5.25181 -0.35846007 4.1887417 -3.373074 3.9413826 4.388576 0.48327166 1.2038682 6.546212 -0.72545075 -6.1160746 2.806687 6.8925214 2.0978642 -1.8109545 -3.659441 4.4303427 3.9851563 -1.9915642 0.0829985 0.8104218 3.3030002 7.7674265 -6.536463 -2.117197 2.0705407 -5.390064 2.1384726 4.927404 -1.2378517 -8.569934 0.5705023 -0.10735875 0.6715283 5.94462 0.45239037 0.6808752 -4.3757896 -1.2413464 0.6868299 -2.436181 -4.4063644 2.9748683 -5.6245875 7.7147293 2.772477 -1.2777344 -1.3753928 -2.937746 0.45813388 4.3679576 -2.3736548 2.2203267 -2.8637235 4.910119 0.2435909 -3.799263 -3.5322096 6.7775755 -1.5785909 -3.7912312 -1.5856023 6.0026183 0.47369656 -5.5198836 1.9809105 0.088605285 0.33587566 8.309079 1.3686466 0.5344071 -2.705175 -4.2007713 0.82611674 2.2999957 -1.0065473 -1.2588574 -3.4509587 0.028951108 -7.2061543 2.7109404 -0.17165759 0.030554116 0.9882829 1.0275521 -0.88417774 4.8870497 2.341525 -1.3113173 5.9603267 1.248381 0.14395118 5.232958 0.87194735 -3.6994138 1.527436 -0.11652227 -1.7484155 0.72694916 -3.8122938 -4.1947837 -0.5786135 -6.765814 0.4821473 0.834253 -3.7006059 0.6699733 -0.9336786 1.0539396 5.8308363 0.8637121 -1.9674096 -1.0965871 0.28807315 1.3439153 0.37587905 0.3946979 0.674642 1.7341905 -3.8792713 -1.7658677 0.76164955 -0.59714764 -3.1833925 1.7986073 0.48487204 -3.0725963 2.1331878 2.5379424 3.9820168 0.5593208 0.22104916 -5.1965036 -0.08443378 4.039309 -4.8827653 1.9189402 -3.0409706 -0.5026484 -2.3537054 -3.2392702 2.199112 -4.0771933 -0.5609206 1.865622 0.82042783 1.4503444 0.63057333 0.49675986 -1.1362054 0.8190788 6.9410453 7.948373 -3.3923304 2.6267788 3.1573896 -1.9012028 -2.2820199 -5.065354 -5.564509 -3.3918388 4.3251815 3.1424022 -3.2238576 2.7887375 0.15364091 3.8607514 -1.8787198 3.8295324 1.011325 4.1246233 -3.8407927 1.2965372 -1.2196163 0.9448474 1.5351884 1.8632404 2.3918316	6-chloro-D-tryptophan is a D-alpha-amino acid that is 6-chlorotryptophan in which the chiral centre has D- (R-) configuration. It is a D-tryptophan derivative, a 6-chlorotryptophan and a D-alpha-amino acid. It is a tautomer of a 6-chloro-D-tryptophan zwitterion.
101614935	0.07078248 7.1864953 0.13874713 -4.5963593 -2.3167002 -7.6387835 -6.5602074 1.5520502 -4.210599 2.7874944 7.9166718 -4.8626685 2.051741 7.6790714 4.0718403 -1.2858596 3.1516156 1.0908784 -11.877629 4.412945 -3.9094381 -4.2270365 -1.2684695 -6.7145514 -3.5108857 0.7017628 3.4849272 8.26931 -3.6800487 -2.7845426 0.17328824 -2.5479455 0.3053404 2.8683577 6.1626854 4.776474 2.126046 1.9731632 -1.4534411 0.2578522 -1.1768756 -1.9003787 -0.049472317 -2.474577 -2.4671648 0.10701501 2.845705 -0.892238 -0.8446679 3.5781164 5.5075903 1.4535668 2.5790107 1.9948109 -0.33129996 -0.4099011 -3.1195168 0.3665433 -1.4174787 -3.0981965 -1.3045326 -3.5497596 0.16742206 4.001721 0.28191528 0.50378716 1.6242518 0.7681374 -0.3300948 -2.0293994 3.3935401 2.4479291 -3.1951647 0.38014546 -2.0015345 -0.56636125 -6.26506 6.647634 3.7479851 4.7208776 -0.85019964 -1.6592852 1.9346586 2.0055518 0.043138742 -2.7079275 -0.7280361 -1.7766948 7.8344707 -2.7193553 0.09454285 -3.7604434 2.4823165 -1.0586599 0.33295432 1.9849126 -0.66423136 1.368719 -5.0270953 0.7974239 3.8385727 -3.1795328 -5.250071 -2.949245 1.5551015 1.662587 -1.398865 1.2356048 2.1051474 -0.2111888 -2.9473207 -3.1398342 -5.392027 -4.602391 3.1058319 -2.896349 -3.5549588 2.7240682 2.2976289 6.791084 4.592856 0.72166514 -2.1850173 0.80777484 5.722466 -8.1589985 5.4093237 5.4877806 -3.6323998 2.136237 4.1914673 -0.11933898 -5.358863 -0.27774405 6.9379444 -0.35998246 -0.48146787 -3.008555 5.9733 3.7631297 -1.7618494 1.3224204 1.5035535 4.3094406 7.4257627 -9.081154 -2.2982514 2.9228885 -4.691535 -0.00907065 3.2234237 -3.2923899 -9.993546 3.1471474 -1.1353891 -0.2987209 1.4811548 4.4156013 4.5812616 -4.6957254 -3.2183106 4.0551915 0.6877103 -4.025956 5.7402334 0.5766521 7.2524447 3.1647854 -1.0383251 -0.021016702 -1.4554143 6.68151 1.9649696 -1.3594837 -2.19675 0.3890403 6.865792 2.1522255 -3.0016494 -2.259037 1.854519 -0.849736 -8.890008 -2.2032619 3.0851805 -0.4481635 -4.383773 -0.74545205 1.0835438 2.0371153 4.6837697 4.6104283 0.97663695 -2.108329 0.15683569 2.7135665 4.4621277 -1.4984922 1.3772575 -0.15344894 2.8706403 -2.8873355 1.476321 1.177658 2.2156026 -0.2564764 -0.14705388 -4.478607 6.104896 -0.41022176 1.0121964 3.7720952 3.037383 -1.8812336 1.3969762 0.4699577 0.6418466 -0.15073207 1.8398201 -2.9983845 -0.0044015944 -1.0815445 -2.227806 1.5649296 -6.2590303 0.7532494 -0.16035432 -0.5947256 -0.07710193 1.2461562 1.9688247 4.4699364 2.785206 -2.186553 1.003186 -4.8731813 -1.185056 -1.6306303 -3.7712717 -4.188926 -2.147739 -3.5498958 -0.020273967 -2.8594394 3.6245844 2.4198766 -2.5550175 -0.75148135 -2.6860676 4.0651455 2.6154368 4.7353334 1.1341267 2.6153522 -0.25134462 -3.8958325 4.448691 -2.17902 -2.5722625 -2.396311 1.5309412 -3.8687456 -4.4407005 -0.9242761 -2.7844799 1.8054566 4.959492 1.2187151 2.9973302 0.5153707 1.5759263 -2.3419132 -1.6249901 3.547144 4.026665 3.495477 2.2162635 4.5297422 2.8774602 -0.92050815 -5.885197 0.7176974 -2.801907 5.6713996 5.5054083 -0.047376275 -0.051613167 0.5696203 5.5223274 3.8926227 0.96098554 2.060177 4.3835344 -2.6949022 0.6045808 -1.987362 0.101399824 0.75735605 1.6184394 1.4242069	Dihydropyriculol is a member of the class of benzyl alcohols resulting from the formal reduction of the aldehyde group of pyriculol. Produced by the rice blast fungus Magnaporthe oryzae. It has a role as a fungal metabolite. It is a heptaketide, a tetrol, a secondary allylic alcohol, a homoallylic alcohol, a member of benzyl alcohols and a member of phenols. It derives from a pyriculol.
24779042	7.377141 11.2337675 5.1901145 -14.646774 7.666416 -11.803329 -6.0291195 12.798899 -10.647239 8.434489 15.994718 -16.998428 4.445605 -2.5919132 -2.5719438 -10.711855 -3.0103517 13.31088 -24.003826 -0.40427393 -10.99952 -9.393069 -0.19284552 -25.772804 -9.341761 16.895964 -0.65298086 21.770256 -13.723819 -14.565859 1.186146 -11.849337 -3.9135897 11.937575 17.834513 13.829315 -10.07519 33.427467 -3.9321122 14.669613 -6.5205617 -18.40783 -4.0911593 -7.8590207 -24.255856 1.4336604 -1.828851 5.34811 -1.7004695 10.431729 18.936476 6.0395017 15.158236 9.801403 13.589439 -18.028074 2.6186626 -3.756154 -1.7864339 -9.052072 -2.900307 -23.976685 3.5065615 27.497213 12.2348385 3.2231092 0.0094700605 -4.64331 11.337969 -6.7934732 -0.72611034 -1.9062488 -12.233753 14.38884 -3.484622 3.5209265 -7.8512797 13.722657 4.224602 6.264112 -14.069505 -3.1448605 0.16733603 14.419699 3.4110212 -0.40090877 10.322378 8.863317 28.137787 -13.267368 3.257533 13.566368 15.502318 -4.171959 -2.2632043 -1.0066217 8.515616 -1.3047589 14.281852 16.490753 13.189208 10.896618 -9.738703 -1.2555344 -23.742815 10.115138 4.5989676 -2.4477644 10.254201 23.707212 -12.707477 9.9335575 -21.35827 -3.6221256 6.261364 5.0875196 -5.312501 7.909434 13.700474 19.370913 28.464834 5.949393 -15.92016 -0.44662336 10.079827 -40.62048 20.800303 28.0453 3.341718 18.638119 25.378284 -16.824158 -10.324253 10.360691 17.003323 -3.071083 11.729763 6.8378224 31.32148 1.7689676 -15.171274 3.36791 0.34278718 10.010159 27.344126 -34.309555 -8.169482 27.282772 -20.357296 2.6356807 8.73932 0.6409971 -19.770697 5.0357356 -12.351949 10.666458 11.999882 25.627382 35.70342 -2.947255 -22.664127 8.515381 -15.070261 -17.09887 19.428259 0.278816 12.873863 23.307243 -12.174775 17.785501 14.11458 22.7423 -2.2929966 3.828423 -5.3617697 -2.1548727 35.196045 10.773828 -24.937765 -27.946266 3.0929153 4.7882566 -11.508904 -2.0224447 16.274483 10.198937 -7.2013555 3.2544641 10.319171 18.549957 8.051105 31.925707 -4.9281254 -2.9206178 -1.0932378 1.9017588 3.2100818 15.672911 9.683973 4.5947003 -17.663326 -2.952208 7.9491262 7.4976687 7.312975 -13.622047 2.0569746 -0.24455002 2.577177 4.1127815 -11.605306 -2.7542386 10.012628 -20.064184 -2.023668 -0.97534585 -13.034632 -1.3896995 23.705324 -7.127132 -8.1732025 14.25484 -13.221253 9.369782 -39.98903 2.2684877 -12.795178 -0.1267738 -11.727747 14.799519 4.621305 7.6721153 -12.027843 -13.257442 4.4599156 1.995403 27.669678 -1.2454586 -12.151171 0.60037 -2.0202034 -4.7734256 8.375494 -8.032065 8.225062 7.1473246 4.4764094 -3.9231296 -6.8290663 17.514305 11.559249 0.57554 -0.6068496 2.4698756 3.7561343 -5.309822 13.132984 -17.496927 -14.915724 -10.762548 6.4409685 -13.014037 -1.2370182 -12.11746 17.592667 -0.7817079 1.5597849 -14.435458 16.801506 -7.975349 -12.758431 -6.7034383 6.99979 4.713137 5.048592 27.16881 -8.484729 -12.683285 16.220137 -9.915843 -8.564237 -3.8484273 -10.14306 -4.603609 19.0369 9.336355 6.539241 -5.697297 12.995283 10.697223 20.254076 7.449324 13.881531 -2.976197 12.156607 -16.149033 7.3403864 3.3702636 9.502498 13.004411	1-eicosanoyl-2-[(11Z)-eicosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z)-eicosenoyl respectively. It derives from an icosanoic acid and an (11Z)-icos-11-enoic acid.
10293316	-2.7521017 5.8122153 3.502604 -0.2708788 0.72530854 -17.517527 2.0288577 -0.7271443 10.515327 3.866263 -0.590683 -4.697469 -7.5353446 4.685976 3.7816615 -1.6227124 4.40062 -7.7226243 -20.280287 9.255529 -4.651026 -14.094071 -9.66571 -4.783852 -7.5773892 2.1845257 2.7661164 4.8719435 1.5171727 -6.018652 1.8328133 -1.4839562 3.2340827 7.8509774 14.077876 1.1348426 -4.1756477 8.409344 2.8220563 0.64316356 -9.513257 3.76189 -1.0776534 1.3388937 -3.2060983 0.296644 -0.28162125 5.7123203 -1.2045673 18.004267 6.364419 -2.300825 8.570699 1.222569 13.384496 0.22231005 -3.037966 8.4962225 -2.4383204 -1.9439628 4.4654026 -6.3731027 1.6812776 4.425059 -5.728406 0.46134165 4.096507 3.5510724 -1.2342583 -6.7264194 1.5613424 4.226889 -9.121444 3.489109 0.2938763 -5.231242 -14.228341 9.245553 -0.9381463 1.7009413 -8.236179 -7.0451517 -4.893903 2.570155 4.497801 -2.1433365 8.137032 2.236542 6.907286 -2.863694 -1.2964585 -0.3790295 0.18377724 3.8861623 -1.3760153 -3.286953 8.414808 2.5398567 -0.38352722 -3.1981673 7.9770207 -0.44622278 -12.092664 -0.716269 7.9563146 2.964807 -1.1668824 1.8736506 1.9121376 4.350267 -6.671128 4.659981 2.9798682 -1.982728 12.3157835 -8.447317 -3.378465 4.862816 8.81974 6.832834 7.7711635 2.1749978 -9.815986 -3.6284885 5.370456 -16.023691 13.742388 7.438698 -10.654058 7.755788 0.063385874 4.8837795 -10.843662 13.569562 18.433416 3.3033304 4.515455 -2.6536517 14.45891 11.655203 -6.0465946 0.12395855 3.227931 3.9275544 19.134073 -6.919011 -7.0241594 13.852621 -10.860407 1.5955781 7.795208 3.0251455 -8.983206 3.893345 0.28858566 4.7237926 15.620548 8.16426 17.078577 -4.3215203 -15.953842 1.0527369 -7.6485868 -1.3697412 5.095903 -2.5385525 23.761303 6.897123 -9.139837 0.22647741 7.0527873 9.707541 7.485967 -1.7735815 -2.4071786 0.816813 12.203008 11.400011 -2.872544 -1.1672814 -8.750935 1.4946771 -9.038385 0.37492055 1.3500112 -2.9407797 2.582416 -7.1106434 2.3496327 -1.0813993 6.8036776 4.5593266 2.4843714 5.056996 0.8526678 6.7045636 1.728485 1.5980117 1.9822819 1.552204 -0.1418618 -1.682064 4.48073 10.877142 3.9080217 -1.042788 -1.3622353 0.17777908 -0.06205169 6.449244 2.3461246 -1.7293987 -6.1820154 -2.7358017 -4.296828 7.5968957 -2.6345282 0.23651484 4.7962437 -5.3888125 -1.4797317 -0.29348072 -1.5379782 8.467896 -3.4805794 -8.040955 -8.264467 2.477348 3.4415984 3.7281 0.26460558 1.7389762 1.6963668 1.6407659 -2.3108811 1.1179407 9.084192 -0.4318136 -11.43793 -5.4012613 -3.0773613 -1.5788453 -1.3376265 -1.8755296 7.4730954 1.8535366 1.3086532 -6.0588155 -2.3584864 -1.6958417 3.170474 3.331251 -5.2334304 5.3067565 5.567305 7.595414 0.33708918 -12.406345 -5.8342023 2.9383242 -5.8786907 -5.271618 1.89013 -0.6382724 1.4325509 -3.1957688 6.5424814 4.4008646 8.259334 -1.6555979 0.5005608 0.9875789 1.3756037 1.0814247 12.558052 12.680698 -1.2648214 -5.7207026 6.486391 5.849608 0.1063323 -2.2379744 2.2331672 -0.13860719 8.389277 -7.7477365 -4.696756 -3.4462557 10.187839 3.3643856 4.793342 -5.7690597 15.4875145 -1.4218299 3.5373738 -13.252862 -1.9819783 -2.942278 7.213277 3.9777706	Beta-D-GlcpNAc-(1->6)-D-Galp is an amino disaccharide that is D-galactopyranose in which the hydroxy group at position 6 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. It is a N-acyl-hexosamine, an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-beta-D-glucosamine.
132282478	3.5548606 4.441264 2.835924 -6.9526467 0.28627723 -9.143224 -2.573542 4.7233047 -1.1422328 5.122946 5.5891757 -6.451803 -1.3492692 0.530951 0.23751399 -2.5645456 1.7880042 3.1551945 -15.080103 3.1538143 -6.4929557 -9.310445 -3.6421962 -13.197414 -6.4193 7.7899203 1.733386 12.062562 -4.391889 -5.758389 0.69541734 -4.830497 0.04457349 7.0969143 13.3013 5.0562835 -5.173482 15.011707 -2.963133 5.619673 -5.680781 -6.872767 0.5172733 -0.85481924 -7.457157 0.06630834 -1.9389176 2.486381 -1.0278976 9.950885 8.61133 0.73777366 7.842397 3.6300955 7.681088 -5.300878 -0.7240881 2.5635374 -0.10775745 -2.2505724 -0.3233614 -9.15633 -0.6216762 12.75857 3.7684612 -0.71467364 0.5133657 0.90835905 3.9283743 -6.941652 0.9200355 0.09127097 -7.7700896 6.152644 -1.9247 -1.8619161 -7.229341 9.143635 1.7027647 3.0524666 -10.421976 -4.4662867 -0.11343533 6.472516 3.692675 -2.1112244 2.8368955 2.038714 11.998821 -6.2701507 1.4118143 5.6634045 5.5772614 -0.7474035 -1.6041002 -2.566559 2.9137442 -1.2405585 3.9891727 4.525129 7.8644314 2.3426197 -7.4250298 -1.6519204 -3.505222 7.0761347 -0.011416614 -0.9241247 3.6396644 9.908702 -6.616775 5.9191213 -5.5349493 -1.9372301 7.32207 -4.242469 -2.934552 4.7863317 8.707589 9.988432 13.165611 2.9341118 -7.6394553 -2.331298 5.612034 -20.235878 10.843381 10.7280445 -4.578672 7.373218 8.591614 -6.784017 -8.9282875 8.264211 11.573759 -0.15616383 6.8362393 1.3382789 14.572395 4.870948 -7.1840124 1.469459 0.6260279 5.4617424 14.147337 -14.505577 -7.579718 15.273125 -10.177132 1.0988061 4.3997765 1.8473222 -7.348552 1.860223 -4.760625 4.907761 9.540169 11.067922 17.224325 -2.833003 -14.647888 3.0234227 -6.5264335 -6.0917516 7.178921 -0.053789303 11.581332 12.354877 -7.62767 5.630649 5.6524086 11.083169 0.09019269 0.39459962 -2.7708776 -1.005225 14.508517 7.4898767 -10.019256 -10.120913 -0.7045565 1.5320388 -8.123108 0.9702223 5.7335687 2.0577219 -2.5559309 -2.1029859 4.500179 7.491846 5.056433 13.266081 -1.2354555 0.4631182 -0.32775372 4.7406135 2.4544387 5.5189743 5.884325 2.9284425 -5.868338 -0.07107643 5.4854503 7.3959155 3.2892485 -7.763219 0.19635886 -0.83346754 -0.2332249 1.9684621 -3.1550446 -1.5772887 1.5862699 -10.080272 0.072365284 0.9587946 -5.1928296 -3.0024006 6.602873 -4.3741455 -2.5445864 5.24576 -5.453932 6.184633 -16.361654 -0.539101 -7.2774596 0.49900654 -3.5260289 6.6741514 0.61783534 2.569707 -3.1196065 -2.8752737 -1.0322719 -0.17780736 13.040579 -0.86161053 -7.7668076 -2.4024265 -1.8610638 -3.835666 1.1117585 -2.3016071 5.429498 4.3502035 2.3312967 -2.4522405 -3.7323246 5.027919 6.9525776 0.3475666 -2.6960754 3.979349 2.7840416 -0.19099939 6.6918845 -11.516672 -7.3305573 -3.3913553 -1.967699 -6.0644336 -0.9671028 -4.137967 4.199804 -1.182548 3.456961 -4.934073 9.076383 -3.0103536 -5.2463303 -2.8560617 2.5172906 2.2376537 4.001262 13.034783 -2.7020636 -5.9897084 6.1902046 -2.5799923 -5.303214 -1.7280476 -2.466523 -2.596916 7.7423763 -0.049190313 -0.96305966 -2.733507 8.916052 6.3093686 6.719167 -0.29350632 9.702908 -0.4311157 3.5739274 -9.933921 4.258477 -1.5405546 5.5860767 6.1194243	Oscr#31(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#31, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#31.
57339177	-2.1474924 6.422342 2.6018121 0.19508667 -0.22453207 -14.960394 0.9655497 0.15719782 10.062136 3.1693711 -0.97521466 -3.990257 -6.7567034 7.4785657 3.6948278 -1.7291462 4.907791 -5.4091 -19.305555 8.260987 -4.36605 -11.872543 -7.8139462 -3.8309028 -6.992238 1.705963 1.3778306 5.172836 0.94066477 -4.0928655 1.7115966 -1.3997304 3.5359573 7.0381517 13.090838 0.48207727 -4.1632237 6.585568 0.70429176 -0.34769174 -8.487853 2.8500218 -0.8014929 0.41747212 -2.0687652 -0.108008794 0.040817183 5.083186 -1.0390209 15.125299 5.412759 -2.4892077 8.063585 0.76147395 10.472209 0.63671625 -4.372676 5.8294916 -3.1524007 -1.3144401 3.0644734 -5.4784756 -0.63055164 4.205785 -4.0276313 -0.69027424 3.3017375 5.3703218 -1.1554747 -6.178178 0.5115483 4.2257204 -6.288123 3.330697 0.96151894 -5.4362316 -11.770716 8.9556265 -0.19891766 1.8072699 -5.072746 -5.3921175 -2.5671458 0.85049915 3.0169032 -0.8684978 7.807177 1.8095794 6.3211613 -3.556133 -0.20891131 -0.4727437 -0.21568908 1.6925137 -1.5333289 -3.9890635 6.60285 3.2325184 -0.85276335 -3.0948834 6.6936374 -0.9393775 -11.184668 -0.33271998 8.739404 2.694282 0.13875692 2.2876163 1.1912112 2.7834213 -5.6370797 3.9634328 3.8943398 -2.6870253 11.590552 -7.3433857 -3.3462565 2.073114 8.312545 6.4646883 7.499406 1.5885642 -10.498018 -3.8561995 5.1478214 -14.287013 12.16328 6.155628 -9.010112 5.941767 0.53185 3.850146 -8.814805 11.481206 17.44073 4.746737 5.750719 -1.8442559 11.0080185 11.420029 -6.043458 0.13183229 2.5498042 3.5080402 16.678648 -4.7222295 -6.4889965 11.611008 -10.015739 1.3791113 8.209553 2.5985794 -9.566818 2.4058352 -0.7257238 4.324061 14.835558 6.6302876 13.717663 -3.9278316 -12.516191 1.7136862 -6.822201 -0.59817666 4.111307 -2.2103283 22.050999 5.04653 -8.563973 -1.3677381 5.3778977 8.409413 6.767352 -2.852459 -2.8965292 -0.23731665 9.070885 8.626694 -0.67554706 0.93147475 -8.338911 1.3329101 -8.677086 -0.53144145 0.44888318 -3.997656 2.901428 -5.9424405 2.9515078 -1.7003319 4.5888195 4.266385 2.1419542 5.4918156 0.55725676 6.3303866 1.9122888 -0.25726238 0.8983541 1.8218699 0.54175967 -2.631617 3.976529 10.094075 4.281661 0.1909836 -1.803505 -0.5637947 0.6926389 6.2330103 2.4805393 -0.9061148 -5.2461624 -3.4751914 -4.267063 5.832058 -1.6502849 0.90953976 4.089463 -5.645528 -2.1356761 -3.317595 -0.6120423 8.184146 -2.8928752 -8.260575 -7.006341 1.1009647 3.574583 1.3429313 0.7067998 2.256107 3.9636621 2.3334758 -3.399475 -0.2825039 8.542029 -0.7676551 -9.479712 -4.647146 -4.122324 -2.436308 -2.1257975 -0.897988 6.978137 1.7732451 1.2086848 -4.5405416 -1.5976329 -2.3480473 3.4658024 2.8697474 -6.222733 4.818639 5.0904627 6.1600723 0.82276237 -11.260629 -5.2962904 3.6077578 -6.4696746 -5.0326176 1.1509247 -0.26925588 0.355116 -3.9215844 5.7278934 3.1915565 6.12667 -0.6161443 2.1257844 0.61043066 -0.17355335 1.0312098 11.708323 11.32769 0.07486774 -4.558126 5.3863897 5.064875 -0.22467151 -3.4442263 1.0263982 1.2793232 7.8050833 -7.927701 -5.416245 -3.5537612 10.132489 4.089754 1.5442942 -4.676973 13.852408 -0.78897524 3.0926309 -11.472994 0.2625435 -3.1554527 5.4423566 3.3874652	3'-ketolactose is a keto-disaccharide that is beta-D-galactosyl-(1->4)-beta-D-glucose in which the hydroxy group at position 3 of the galactosyl moiety has been oxidised to the corresponding ketone. It has a role as a mouse metabolite.
124202384	6.4772205 11.695605 1.3948853 -7.6861796 -3.3089402 -8.169716 -7.915066 3.2468753 -11.51447 7.925172 13.082145 -7.740061 4.6899815 4.0590606 2.3679767 -5.7904205 5.480308 5.123802 -15.304688 5.1322327 -4.644654 -5.578448 -1.6694267 -9.974273 -7.8084373 6.173044 6.8215075 12.760666 -5.9469 -7.765895 -1.0660375 -5.887108 -4.9449596 5.7993217 15.500964 8.208921 0.45835322 6.808725 -0.93088853 6.005823 1.4250987 -7.5294724 -0.4745226 0.58158535 -8.605215 4.4064274 -1.1004244 1.445294 -3.662714 2.5159948 9.215332 6.471564 6.021936 6.1718564 1.5151376 -4.3845572 -2.0254917 1.432818 1.4932792 -5.3970695 1.0633943 -9.134533 -0.76908857 9.884238 3.1137977 0.58530223 3.9209275 -0.37332952 4.9073796 -10.326235 7.1067677 -0.51737547 -6.6517353 0.44761756 -2.8655112 3.1789272 -5.9356136 7.684559 3.4057386 4.3026314 -4.751424 0.5604753 2.5547569 10.684827 2.1075757 -2.6705017 -3.253828 -1.0671281 10.635694 -5.8130455 3.6744614 2.8439202 7.2274175 -2.4719026 -2.2237914 2.8635316 -1.8700869 0.7370779 -1.4330943 3.4975674 6.036401 -0.15098983 -6.736006 -3.2903264 -6.1398892 6.249424 -3.5721529 2.9054527 4.034705 6.3271737 -6.255807 -0.981999 -12.270473 -5.663246 -0.41094655 0.5936531 -8.3408165 7.8971305 6.453602 10.451923 13.918168 -0.5990235 2.7807655 2.5199046 8.725328 -17.616661 10.178228 13.215635 -5.592258 7.81444 10.592334 -5.612539 -4.8708344 2.0522335 8.473099 -6.967955 2.8288987 -0.32887477 13.452429 2.5649352 -1.8287303 0.6571716 3.9581394 6.9698486 9.431063 -15.411805 -3.556142 8.233379 -6.3377194 -2.117584 -2.1100996 -2.9831212 -11.249474 3.7446642 -0.010076828 -1.7310963 -0.851094 9.873615 13.56187 -1.9326985 -10.764873 8.761519 0.8506338 -5.9934287 9.789282 0.36419755 3.3724127 9.99123 -2.491224 5.289971 -2.400326 11.141072 -1.6900684 3.0943804 -2.8780239 3.3445148 12.983414 4.3468375 -5.419993 -7.096485 3.135438 2.6563447 -9.186283 -0.84315735 6.5554805 3.1380982 -6.113141 -2.0304165 4.368999 8.050876 3.9863214 12.450344 1.2985822 -3.8741803 4.078689 7.0545206 7.6683235 2.9536936 6.545459 1.7453723 2.173942 2.4819703 1.3793449 -0.7159808 3.7546992 -5.0309706 1.4973767 -6.8597083 5.9405365 -3.071176 -1.0144736 3.0174096 8.052701 -7.9245157 4.4437904 -3.784186 0.5816102 -7.6688604 5.616449 -3.9073706 -2.4476895 8.37561 -4.681329 4.1400366 -15.707751 4.086444 -8.425904 -0.13369682 -4.6400447 7.0210056 4.033361 2.4634566 0.9077402 -4.91532 5.269186 -3.6260927 6.884718 -5.0957813 -7.3436365 -9.409725 -3.9217594 -2.3888724 2.0513008 -6.26448 2.1671891 6.6412864 -4.786396 0.0833059 -5.064577 9.959637 9.059335 3.2361681 0.13124172 3.61015 2.8216288 -6.7969074 10.812005 -0.65719724 -9.736594 -5.693918 6.467179 -5.9737153 -4.0777216 -4.835281 2.1560364 4.95988 10.097601 -2.9505672 9.216842 -2.6787136 -4.3803296 -2.4476418 0.22107285 2.1314094 0.4074405 12.203012 0.71279275 3.4662268 6.965871 -4.9633694 -8.673563 7.255495 -4.321541 3.9015775 8.831264 6.663756 0.25603646 -2.123179 8.2881 7.481466 6.7557836 3.1536007 4.9193788 -2.5000021 1.0923343 -1.7951845 0.3544632 2.7878966 3.643049 1.6845722	Resolvin T4(1-) is a docosanoid anion that is the conjugate base of resolvin T4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T4.
108156	4.0165663 6.6110272 2.7344325 -7.5737886 6.2764525 -7.2424846 -2.7059877 5.912087 -4.276268 4.085049 10.668799 -9.225637 1.3171571 1.8187215 -0.6541612 -6.0352063 -3.6373556 5.367897 -15.780724 0.78566194 -6.806243 -7.5568075 -1.793801 -12.999932 -7.1598015 8.310363 -1.3920598 13.574226 -7.022365 -9.010462 0.5937577 -6.1268177 -3.0305104 6.5225725 10.316159 7.980232 -5.130641 20.104313 -1.8867685 5.6007714 -5.037434 -7.9477806 -3.555628 -5.987457 -13.641868 0.8596937 1.5644068 0.9625414 0.38306633 5.028847 11.901853 0.8356051 8.555728 3.4329286 9.366301 -10.31066 1.5194943 -2.2863777 -2.9590158 -6.7059584 -1.0002786 -12.589232 4.4005985 14.932589 5.3414083 2.7390902 1.5792854 -4.5173516 6.453395 -3.1022432 -0.7552124 0.94349706 -7.5144672 8.412168 -1.5291855 3.2205544 -7.1840773 7.462598 2.27778 4.810164 -7.8923545 -2.047105 -0.7912645 6.271745 1.1844128 -1.2422523 7.781032 5.5686316 17.419035 -5.4017715 -0.88879323 6.136996 7.8989625 -2.7457535 -3.38644 0.90331936 7.128508 -1.1581479 8.661672 8.947637 8.646498 6.2226925 -4.5104175 -1.1913764 -13.525241 4.0689664 2.6733282 -3.8198888 5.6045756 15.379675 -9.154276 3.4606304 -12.970913 -1.4233602 7.45666 4.4052725 -2.9610102 3.6868322 7.014861 10.199411 15.4564085 2.6994183 -11.208003 0.020262621 5.1112547 -25.457598 14.989896 17.054073 2.1336262 11.63575 13.631215 -8.840321 -7.9730663 7.7314587 9.978304 0.6796693 6.661683 3.846765 19.224628 2.1463084 -8.751394 1.6044887 -0.5264416 5.097127 17.19563 -19.251997 -2.922867 17.396677 -11.679571 1.4322484 6.058721 1.723378 -12.234114 2.4409044 -6.54796 6.9020734 6.621237 15.306334 20.16862 -2.1407654 -11.3619585 4.887898 -9.897642 -10.010149 11.456674 -1.3495394 8.186861 12.740178 -8.188538 10.401719 10.818959 15.056976 0.1691362 1.6301222 -3.2652366 -2.53532 22.25841 6.974932 -12.22377 -16.186382 1.0397058 3.2749085 -7.4943094 -3.7200487 7.898802 5.4412503 -4.7224274 3.2101905 4.7855163 8.555582 6.6548376 18.393372 -2.121077 -1.9680341 -0.5089404 -0.04584098 0.95675623 7.791083 3.744029 2.5737028 -11.242898 -2.2715864 4.0248356 5.110281 5.7142706 -4.946099 0.8044791 -0.3237378 1.7039468 3.8463924 -6.8276286 -3.8339827 2.7758498 -9.871835 -3.7678723 2.3347044 -6.454845 2.6676095 13.993739 -2.4695072 -4.029648 6.9902887 -6.9264617 4.177276 -20.502045 -1.3582289 -7.051182 -0.13753581 -4.33949 7.369981 3.4324174 6.3766756 -6.7065053 -7.616803 3.5910535 0.97190285 14.789961 -0.55164486 -7.724829 0.61021984 0.7394312 -0.5740665 5.030108 -5.7536783 6.3232512 2.874775 2.523468 -1.5355427 -2.6192496 7.7279205 4.1751223 2.3819237 2.081395 0.8578305 1.0813122 -1.5444937 4.8758583 -10.412705 -6.6779256 -5.192067 4.1671605 -6.325279 0.15764156 -7.6600275 12.035863 -0.6463523 0.36087742 -6.852769 8.506896 -4.9488087 -6.50085 -2.944048 5.4258866 1.8172586 6.25433 14.351109 -4.2103515 -9.540911 8.115524 -4.099937 -2.3283408 -4.604658 -6.813337 -2.258955 10.881161 2.9568076 4.718234 -3.1346073 6.0499673 3.8189876 11.4583025 4.681546 8.757318 -4.0265527 8.338072 -11.753349 -0.4640252 4.11699 5.43114 8.2065325	2-O-acetyl-1-O-hexadecyl-sn-glycero-3-phosphocholine is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has hexadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, a bronchoconstrictor agent, a hematologic agent and a vasodilator agent.
56927758	-4.5894985 4.918897 3.1712217 -1.5313201 -0.1778607 -17.182156 1.8105906 -1.4064524 9.926502 4.783947 1.0560501 -4.2767305 -7.512534 4.2016397 4.6477666 -2.5702527 4.880629 -8.936121 -20.139837 10.609247 -4.9728804 -14.454411 -10.26208 -4.6954875 -7.356362 0.76511264 3.3849778 6.6085534 1.104726 -6.7226887 3.0968392 -2.7548578 2.7510786 9.094814 14.069814 1.7148955 -5.106911 9.502487 3.0568457 0.37633955 -8.104046 5.9266105 -1.3616908 0.46452403 -2.8696558 -1.4613822 -0.36222953 6.231229 -0.7903114 19.239395 7.297495 -3.6501632 9.417639 2.9008932 14.026536 -0.32927197 -2.9473457 9.445556 -3.5001636 -3.2828126 4.7284703 -6.423212 2.295247 5.2231703 -6.70485 0.57213306 5.3964243 3.0634882 0.35006863 -5.6473293 0.5265783 4.341394 -11.9540825 3.0382638 -1.0364467 -6.1849966 -16.918337 9.401905 -0.17335275 2.966349 -10.868557 -7.0278454 -6.1427 3.4489768 6.341205 -3.856596 7.2730756 1.689345 9.005604 -2.3390856 -2.2602098 1.5412253 0.70689523 5.863981 -2.3186717 -2.8161628 8.575487 2.6939337 0.23711032 -3.7952056 9.31265 -1.1711959 -12.777536 -1.2844945 6.58035 3.2370396 -2.8189788 -1.0248387 1.1949277 6.857051 -7.6510887 4.3709083 0.9155994 -1.312285 13.165739 -8.762585 -2.7672927 6.333541 8.59755 7.1729803 7.631931 3.2530806 -9.009923 -3.0345182 7.752662 -17.446796 16.325932 7.6013694 -10.973457 8.775539 0.9775316 5.6505594 -13.995475 17.124548 18.19715 3.1977305 3.664518 -2.5855474 17.501034 13.13154 -7.1456103 -0.893963 1.7252872 4.8005996 20.194437 -10.118071 -6.6330376 15.907493 -11.836516 1.5595903 6.248702 3.7277582 -10.014477 5.359137 1.0293417 3.9265566 16.308695 9.579038 19.356373 -4.485528 -18.620684 0.15465693 -9.072999 -1.4539504 6.0724807 -3.3649445 24.25857 8.82253 -12.472866 0.81523263 7.8972144 10.8889065 8.233509 -0.690703 -3.160973 -1.1736571 14.63425 14.512129 -3.8642068 -3.753243 -8.34016 1.9120886 -8.568353 1.1645238 1.4644063 -3.012023 0.6270046 -5.712383 3.7176976 0.38846794 6.700425 4.4005675 3.1710362 5.011801 0.9440533 5.9681563 2.6880205 0.5856104 2.7966118 2.6195588 -0.5921718 -2.0110686 4.956044 13.168802 3.6746929 -0.9886644 -0.28875014 1.274162 -0.01828844 6.9730864 1.2223532 -2.7887 -5.8259983 -3.6592913 -4.077653 8.018922 -3.2064576 0.32629097 4.8696384 -3.8251941 -0.98903525 1.368302 -2.4842467 9.047744 -4.3802433 -7.29565 -8.258501 4.529628 2.3228703 6.0488186 -0.69452536 2.4489834 0.32517907 -0.15539765 -0.92889285 2.3605454 7.8112535 -1.1347817 -13.18552 -5.8596973 -1.5942973 0.53492224 0.13440526 -4.033579 6.575209 1.6677068 1.9571612 -5.8167915 -3.1526334 -1.752678 3.6025248 3.122765 -4.4666905 4.693411 4.408671 6.859828 0.6936121 -12.351141 -4.624944 2.6568062 -5.442517 -6.3444433 1.103101 -1.8216717 1.8850331 -3.341369 5.5697594 6.482984 10.235309 -3.3572223 1.0764539 -0.639383 2.5731823 2.2514527 13.233773 11.079534 -2.2040868 -5.537029 7.2568765 6.5424047 -2.3521056 -0.5835759 2.5819263 1.6080029 9.166678 -8.454575 -4.086404 -1.9458799 10.789823 2.3440292 7.5109224 -6.561709 16.301434 -2.9834151 3.5434005 -15.446267 -3.5084527 -2.634021 8.156937 4.9304185	Alpha-D-GalNpAc-(1->3)-beta-D-GalpNAc-OMe is a methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and a disaccharide derivative.
439963	-0.5281544 1.6940054 -0.73314637 -1.0930815 -1.0992006 -2.1757817 -0.22074626 2.087954 -1.5597626 2.021109 1.3354485 -1.9963299 0.6538972 0.24666344 -0.20451608 -1.7791153 1.9161401 1.0667236 -3.6104784 0.83017975 -0.98766 -1.6565225 -0.8696269 -2.6944306 -1.1771547 1.1932422 0.86943555 3.097526 -1.4138848 -2.551951 -1.0157388 -1.4317517 0.57960004 2.82319 2.5520318 2.9237683 -0.14714122 3.1571777 0.04491259 2.5328975 -0.7125137 -1.2142646 0.0961481 -0.59084374 -3.3458319 1.5113623 0.4719865 0.45614645 -1.0622613 1.5540767 1.8195325 0.69608504 2.0942569 1.8093699 0.9023151 -0.5049187 -0.7827623 -0.60251606 0.07078838 -0.9569827 0.2342355 -2.0697289 0.6645949 2.8591948 -0.94553506 0.8094181 0.91307366 0.43779576 2.0967612 -1.5160484 1.5112591 1.4396244 -1.6066048 0.83141613 -0.7401094 -0.58645976 -1.3106205 1.0902847 0.8315582 1.315554 -1.8014994 -1.8835882 0.11902071 1.8392334 0.36423898 -0.71534896 -0.53017044 0.91535133 1.6316663 -1.3298715 -0.13809869 2.024144 1.7264019 0.8104891 -0.353078 -0.41976225 0.36562115 -0.87633336 0.37750888 -0.28066024 0.918203 0.22559212 -2.035756 -1.3758334 -1.8983546 0.8037945 -0.8077733 -0.12281291 1.103169 1.3193332 -1.739841 0.04248956 -3.115684 -0.79941136 -0.7165793 -0.2224858 0.28996167 1.7328951 0.5026618 2.8213575 2.0407426 0.9240186 -0.6470741 -0.81160337 0.71328706 -3.5217078 2.510386 2.617752 -1.0732825 1.0746888 2.6737542 -0.8465336 -1.7294662 0.6908003 1.7986361 -0.63098323 0.7695788 0.20840034 5.07987 1.2383803 -1.1081651 0.16730273 0.22540724 2.4819374 2.6701715 -4.018836 -1.5680463 2.4864564 -2.6123106 0.2195794 0.68587947 -0.69225234 -3.6458313 0.26203653 -0.020156205 0.5865134 2.5009525 1.9248085 4.1907783 -0.9156809 -4.3860197 1.9036403 -0.7352286 -1.7056645 1.406029 -1.2156894 2.1096687 2.4923775 -2.0368958 0.9524931 0.85180736 1.978298 0.6022155 0.40187725 -0.65685874 -0.27585238 3.807565 1.4529041 -2.1481733 -2.451548 1.1792947 -0.87066275 -2.1644106 0.8732855 2.236167 0.94811964 -1.7060233 0.0676408 0.82311124 1.293079 2.1134794 3.3003204 0.7034637 -0.6789526 -0.72614247 1.1077163 2.0196753 1.728311 1.3879642 0.040317845 -2.789631 -0.19918673 1.1962905 1.6636313 -0.20984533 -0.8313501 0.7328961 0.709759 1.2930775 0.72869354 -0.3660655 1.3748721 1.2361244 -2.9505556 1.8715683 -2.0229046 -1.4454888 -1.4030229 2.6068602 -0.89346707 -1.1389612 2.744596 -2.2698355 2.4313817 -3.5704012 1.0304577 -1.1474358 1.3368262 -2.070293 1.1354265 0.102332115 0.08316134 -1.5055674 -1.0038619 0.30780125 0.36030865 2.4496422 -1.0464157 -1.6158026 -0.98289895 -0.8314388 -0.08982371 -0.06745573 -0.31639802 0.4330949 -0.6142872 -0.17678052 0.24490803 -1.7002944 1.7878456 2.7205987 -0.07275447 -0.6419183 1.2281554 0.42286184 -1.2567143 2.9861777 -1.8240491 -1.0060508 -0.93035525 0.59545416 -2.571226 -0.75071204 -1.2333581 -0.29715237 0.7105556 1.7568383 -1.2270858 2.04915 -1.0251211 -1.7761958 -0.17110762 1.2027187 1.3728656 0.42919308 2.4345896 -0.67852485 -0.5180875 0.36886245 -1.2851 -3.0704868 0.7863477 -0.1497542 -0.7341717 2.1775672 -0.12279599 0.1375175 -0.5607348 2.738956 1.7931162 2.5143094 -0.6794065 1.7963853 -0.5078221 -0.20005126 -1.0751206 0.8359427 -0.058694787 2.240293 1.3087592	5-oxopentanoic acid is an oxopentanoic acid with the oxo group in the 5-position. It is an omega-oxo fatty acid, an aldehydic acid and an oxopentanoic acid. It is a conjugate acid of a 5-oxopentanoate.
9844971	-3.0037265 5.6471972 2.328229 -0.8903277 -0.5644223 -18.241533 2.5014153 -0.4352104 10.0482855 3.8366535 -0.9742949 -4.352793 -7.813946 3.5541437 3.4596188 -1.8958489 4.379872 -7.5291443 -18.806805 9.428182 -5.167654 -13.252347 -9.138755 -5.1219554 -6.445404 2.0115564 2.8053968 4.8380456 0.8935084 -4.8960457 1.4868027 -1.1829579 3.4587665 8.456076 13.464604 1.6280048 -4.241947 8.053664 3.176644 1.6103758 -9.292558 4.433318 -1.3808181 0.7447995 -3.0975819 0.15087672 -0.7316665 5.7229934 -2.1177237 17.465084 6.261847 -2.1848376 8.266131 2.1805303 13.121237 0.85860604 -3.508389 8.561113 -2.6841426 -2.0510058 4.646754 -6.231709 1.6662022 4.569212 -6.9573464 1.1942936 4.6102233 4.1608553 -0.6653459 -5.6876836 1.7066952 4.434908 -9.908991 2.4707491 -0.5924767 -6.8033013 -15.084223 8.782477 0.33771592 2.8534575 -8.520239 -7.652335 -5.0655365 3.5010498 5.34285 -3.0975153 6.344776 2.7860367 6.351758 -2.1268914 -1.3350081 -0.43421286 -1.1086571 4.998855 -1.9984987 -3.641398 7.4915395 2.1815362 -0.5297275 -3.8123696 8.010076 -1.5692023 -11.985432 -0.7293775 7.8611436 2.909795 -2.805123 0.8513883 0.9591425 4.1610603 -6.7278986 4.5220003 2.6768644 -1.6275755 11.446989 -8.850584 -2.6485255 6.043185 8.585501 7.4425244 7.2067585 2.4021676 -8.885301 -4.3831205 5.9925084 -15.19275 14.46384 7.6419845 -11.18984 7.0158987 0.20686212 4.6509476 -11.219602 14.096171 18.401104 3.4010015 3.9212341 -2.6230428 15.40826 11.457055 -6.1379023 -0.8526873 3.240668 4.3452225 18.636568 -7.9892726 -6.900371 13.355936 -10.260622 1.633523 7.0132003 2.6952937 -7.975773 3.2683387 1.0833117 4.259138 16.347227 7.3806252 16.514557 -4.3693547 -16.82013 0.88111365 -7.3862977 -0.77290475 4.3485904 -3.2489324 24.349743 7.2684565 -10.472454 -0.74739695 6.728251 9.4886675 7.603012 -0.85440826 -2.6334107 0.38745564 12.255944 11.885387 -3.5618203 -1.460721 -8.056816 1.1656297 -9.949238 0.36389184 1.1210595 -2.671968 1.590878 -6.785843 2.9491525 -0.64341533 7.296295 4.4136558 3.3606584 5.326835 0.2755532 5.8820014 3.1244242 1.6284733 1.8487918 1.1978714 -0.5021056 -1.3139764 4.516464 11.869365 3.312554 -0.39699548 -0.07296479 1.146807 0.63648224 6.769599 1.866563 -1.5637687 -5.785139 -2.5601406 -2.4604092 7.1803994 -2.9509504 -0.8018525 4.5151386 -4.527306 -1.8699604 -0.462656 -2.4650707 8.507461 -3.8276036 -8.052263 -7.645915 3.6369302 2.7949877 4.161124 0.15076326 2.8870068 1.0577316 1.4831495 -1.8822273 1.8352288 8.107555 -0.807204 -11.337707 -5.1547756 -3.0156097 -0.9636185 -1.7765255 -1.3071415 6.1701336 0.86707497 1.9927616 -5.2671885 -3.155494 -2.4639456 4.1674004 2.9297216 -6.072019 5.4701023 5.1018667 7.247185 1.2200464 -12.189225 -4.4111648 3.3953264 -5.7049737 -5.533948 1.735381 -0.42442867 0.62069374 -2.8694675 6.360116 4.707202 8.967527 -1.9324416 0.5547519 0.76107574 2.0846272 2.2360094 12.312492 11.44955 -1.9998884 -5.4952817 5.3208694 5.694161 -0.871007 -1.7739615 3.4358108 -0.011101723 8.013853 -7.870234 -4.666727 -2.7815936 10.219426 3.1328642 6.0660195 -6.799311 14.612332 -2.031585 2.2520735 -13.932096 -1.9226553 -3.9512923 8.044449 3.4331753	Beta-D-GlcpNAc-(1->4)-beta-D-GlcpA is an amino disaccharide consisting of 2-acetamido-beta-D-glucopyranose and beta-D-glucopyranuronic acid residues joined in sequence by a (1->4)-glycosidic bond. It is an amino disaccharide, a member of acetamides and a monocarboxylic acid. It derives from a beta-D-glucuronic acid and a N-acetyl-beta-D-glucosamine.
91826581	10.391882 26.214266 11.001028 -25.136553 9.792688 -41.57595 -6.690541 24.13666 -5.362077 17.49457 20.927757 -35.2187 -8.048061 -6.4882274 -1.7606243 -16.57454 -0.5920458 9.004066 -54.87173 14.64876 -33.374702 -34.708405 -12.629985 -48.07962 -20.725561 24.948498 5.960119 35.982433 -20.402256 -25.867811 6.8754086 -21.39228 -4.759504 31.216099 42.510742 18.861177 -20.32595 58.720783 -8.660285 24.630484 -25.934933 -21.516272 -4.514968 -7.646698 -39.766605 -2.508716 -6.629916 16.316896 -4.998178 44.896744 38.328373 7.79985 31.407124 19.09822 35.16 -25.130226 4.6532183 5.5684047 -8.431764 -13.919403 1.9997816 -46.993294 9.511009 49.80017 14.596896 4.253682 6.3297687 -2.5781722 14.418633 -12.450581 -2.08596 1.1880655 -33.12603 27.754267 -8.452924 -2.921729 -27.815725 31.869322 4.634595 11.104785 -38.56907 -16.855 -4.5910974 24.021677 13.483716 -10.095705 26.405926 16.078115 52.521065 -20.808876 7.069458 22.089323 15.258762 1.4060665 -6.062405 -4.3753486 19.18532 -2.7469823 19.879509 17.368637 31.61015 17.19904 -33.88366 -7.784195 -18.902613 17.526957 1.3357748 1.4288667 11.217407 41.55335 -29.782469 19.134985 -24.589018 -2.1243453 25.655186 -9.9735 -9.600636 17.968412 35.148083 34.868347 49.832188 14.676933 -42.37215 -7.9291654 20.902838 -67.51106 47.25102 48.311634 -9.377455 30.185305 41.660503 -15.160992 -31.160194 36.8163 46.878677 -5.6466956 22.806967 5.548732 62.311226 12.671246 -28.354338 0.59885395 -0.47160205 23.102781 62.210144 -57.774708 -17.481339 56.079685 -38.958454 8.724597 22.17698 6.32416 -36.055233 9.655489 -16.48946 19.57804 44.614643 48.984188 69.2073 -7.0007663 -53.807453 8.884965 -32.827595 -26.324137 30.629074 -5.490415 54.126026 37.953613 -35.210793 23.247759 24.409952 47.27525 5.180155 0.6588478 -13.06464 -3.7989652 61.90389 33.69015 -39.355946 -49.72605 -5.393569 8.105648 -29.409582 4.344154 25.325397 10.653229 -5.8999996 -4.615299 25.930012 30.042639 16.886696 53.37257 -5.925552 6.84958 -5.772844 9.775579 8.265693 22.167511 14.224706 7.986478 -28.428154 -9.574494 20.855747 31.31571 16.038965 -22.331585 3.1979785 4.1435165 5.301868 20.380087 -10.078595 -10.200868 8.108154 -30.41619 -9.843232 6.527856 -26.169966 -7.086755 35.895947 -18.128853 -15.365228 18.336548 -18.118448 27.200768 -65.65366 -5.923989 -28.453745 6.7085476 -19.619427 29.21951 0.94564784 13.231578 -16.445559 -16.981916 6.297805 3.8105953 52.80926 -1.8277851 -29.427116 -2.9532456 -2.5437045 -9.543498 12.308303 -14.974053 27.953754 10.972945 6.8672943 -15.624917 -17.753187 18.069204 25.66469 1.7850257 -10.125328 12.273943 7.4724555 2.1997015 21.139212 -42.787106 -25.154 -6.259151 0.54018724 -24.966518 4.220985 -20.467379 26.772959 -4.8405843 6.1712294 -14.838957 38.3331 -13.192664 -12.620893 -11.42841 8.668532 4.4773993 26.500332 45.816185 -16.211796 -30.25229 29.861828 -5.035748 -14.879627 -9.94674 -10.438428 -3.616179 39.3522 0.80470824 1.908458 -12.424004 28.948595 14.009191 35.477406 0.4364596 40.6408 -8.440455 15.321251 -49.3304 10.434238 -4.0627184 21.664759 25.523806	Lipid IIB(2-) is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid IIB; major species at pH 7.3. It is a conjugate base of a lipid IIB.
26035	-0.9047846 6.3895802 -4.296361 -2.6694856 0.06058951 -6.5195456 -7.9173455 1.7579145 -6.519197 4.1277666 6.7877827 -7.258759 0.8857718 8.088228 5.3510633 -1.3072793 2.2660644 1.2384977 -8.701739 4.1536827 -3.7582638 -1.6220945 -0.94922644 -6.2329926 -0.08433525 0.16091147 -1.4284953 8.075011 -1.2622943 -9.40959 -0.4573389 -1.6771227 -0.35149908 4.4364104 1.5809877 3.7922876 1.0839761 4.236358 -2.6027682 0.18426794 -2.454021 1.8694324 4.7798395 -4.263609 -1.3362556 -0.6842439 7.1622095 -4.8229103 0.8436476 0.093122184 6.3270226 -2.3770258 5.021956 0.7124773 -1.9590898 -0.79440176 -1.7784019 -4.8512945 -4.1797266 -2.1506948 -1.9616776 -0.30661556 -0.03171485 5.699413 -3.2787924 1.6395272 -0.3128657 -1.442455 -2.511074 0.830293 0.83807075 2.597834 -2.855639 -0.0053128004 -2.820973 -2.746791 -3.8169746 4.796473 7.9113355 7.3183837 3.6015248 -1.58833 1.1005968 3.1575923 -0.37604666 -0.65578747 3.27334 -0.6772656 8.055324 -2.0163796 -2.2615814 -4.428004 -0.9062842 1.2107936 -0.113732554 3.9251368 -1.7361975 0.52755 -4.2839437 0.35910475 -2.2385137 -5.9958034 -2.9118116 -0.13842049 0.38182795 2.1188447 -0.63091105 -4.1585827 -0.75855327 4.17582 -3.1629257 -4.76069 -8.213745 -5.237415 5.383982 -2.3558319 2.618123 5.1772594 -2.2454808 7.1844435 2.6230943 -2.0791447 -2.6475337 1.8853991 6.9899216 -9.548081 7.730959 7.1036744 2.1110108 3.5506148 7.2447453 -2.0362647 -10.561293 3.7552934 4.926674 2.9436617 -1.8872842 -3.239019 2.3307393 2.8869033 -5.21824 1.5306472 0.99162596 1.130872 9.559529 -6.894123 -1.0666074 2.994924 -5.6336846 1.951353 7.214538 -7.087532 -10.252836 2.540505 -0.92246985 -4.1577206 0.9940727 0.30204737 2.7706914 -6.677365 -0.21514162 -0.4016393 -7.660298 -3.8249242 2.1863327 -2.6819887 10.117761 6.7284503 -2.35825 -0.6798084 0.14136545 0.5991188 6.103382 2.9399357 3.4938076 -5.256255 5.4946795 3.3315825 -8.387459 -0.172284 7.2214108 0.72676164 -5.1461782 -2.7237873 3.4020352 -0.64900094 -8.206525 7.504176 -3.9477274 0.18465704 9.76682 -0.9656745 0.46780866 -1.7351564 -2.216561 -3.1846962 2.8126523 -0.18935424 -0.5116792 1.618084 4.4089565 -8.060504 0.26766956 -0.34599417 1.9936233 0.8071961 1.3859692 -3.5220094 4.041854 1.3724742 0.03987883 6.6242337 4.050022 2.6542776 5.0632987 2.8594239 -1.3646747 4.243091 -2.5230317 -2.4170928 3.4627395 -8.117987 -6.5543585 -5.0399337 -7.7189126 0.55221003 5.1306868 -3.461216 1.2162687 -1.5411462 5.6264133 9.612698 1.7536452 -2.6800866 -0.225707 1.0579835 -4.2388406 0.27166808 -0.9600042 -1.6451001 0.9896894 -4.380117 -3.2819986 0.8525853 -3.7568595 -0.95297253 4.344518 2.1346211 -5.513115 2.903122 4.484499 7.7596474 5.407949 -0.17201121 -4.3295302 -1.2027993 3.4491377 -0.7009662 -0.77812505 -7.2892933 2.2413175 -2.245135 -5.8163853 2.1322808 -5.811173 1.0872935 -0.6436186 0.691807 2.1086948 4.5357523 -0.1620723 -4.3204064 0.4273266 9.518355 10.850662 -5.414948 1.333235 5.892017 -1.836461 -3.1728144 -9.500026 -4.2375164 -4.305403 6.73073 3.1392462 -1.4432845 4.7306714 -0.37063065 4.0496173 1.0900638 2.8291411 2.6001873 7.170388 -5.288494 2.0676742 -6.0559196 1.0764678 4.220654 3.8028834 1.9041399	Aceprometazine is a phenothiazine compound having an acetyl group at the 2-position and a 2-(dimethylamino)-1-propyl group at the 10-position. It has a role as an anxiolytic drug, a sedative and a histamine antagonist. It is a member of phenothiazines, a tertiary amine, a methyl ketone and an aromatic ketone.
52950910	6.863056 4.761503 -2.0125375 -2.194516 -6.8872333 -1.7415062 -5.182137 -2.505619 4.657898 9.423388 12.529065 -9.783082 -4.5189457 16.596071 4.8712893 -0.63027394 19.438385 -3.2684467 -11.371405 5.046139 -3.7125912 -16.125383 -8.330254 3.1216505 -10.096308 3.3320966 -1.9563487 19.040342 -0.59725004 -9.9242935 3.0377378 3.0632167 -2.8264055 8.030442 13.320551 -0.18413343 -1.8090705 5.3792963 -8.072409 -1.3830107 -7.3715506 5.8890343 19.602697 -6.8637695 -3.7078025 -2.0755908 1.3725034 -1.4949726 -1.9361941 4.1160717 7.507386 -8.755045 5.8376713 0.9385353 1.0860001 14.156558 -0.38782915 9.988116 -2.3670406 -1.5159022 10.788049 -9.135381 -4.5173893 17.08997 -5.3716245 -6.6004596 4.115694 7.1520743 1.4990013 -5.2702074 -9.273752 -0.20770563 -10.991438 -3.1467505 7.679558 -5.4255586 2.1950133 14.082802 5.8376083 7.123592 -2.3209505 -1.5440701 -1.459737 10.692746 2.5695689 -5.972669 3.0283594 -8.019173 13.454044 -4.8284235 6.5324855 -2.860211 -5.810283 1.9883032 -0.5933424 8.365089 -0.60853827 7.1116176 -8.500582 -4.553354 0.91215 -15.11137 -6.7225175 3.3327787 8.274648 8.825056 -8.432619 -12.631817 -5.5286174 11.918104 -11.49128 7.339838 3.977853 -2.8833115 8.947433 -6.463065 0.16704091 -4.7756295 6.4203215 12.019549 4.2200327 5.3293805 -4.0436654 -2.6140041 13.266798 -14.367945 11.82349 1.5250734 -3.7035327 10.766509 1.3246461 1.1813278 -10.91255 1.684548 10.973977 6.7394247 4.9259787 4.711093 11.237943 10.804402 -8.531001 -0.96060544 0.8636173 4.92323 1.310235 -7.8851647 -10.587554 5.6953497 -4.384184 -2.2689662 -7.057558 -4.6888924 -9.716475 4.245679 7.151968 -3.3114789 3.9989989 5.0449767 9.3628645 -6.434585 -3.3919454 3.6642294 -7.496967 -4.1502414 -16.346985 1.9602857 12.220404 2.9841492 -8.486303 -6.4376154 3.0928514 8.968476 -1.3638961 1.2189432 -4.3138165 -5.0325027 -4.044691 8.381786 -2.2014728 3.9762757 -6.176747 5.8991485 -9.806237 -0.9726851 6.6764593 0.48586673 -10.105564 5.178748 3.478815 2.0579808 9.188287 5.518756 5.190846 -9.008405 7.6871977 0.30655015 10.293235 -2.8614943 1.8971298 4.258568 4.184263 2.9175818 5.9754653 11.936852 4.434871 6.7272406 9.239018 -1.8575757 4.1046257 6.54386 0.91346943 0.36713663 -8.724248 -9.957625 4.32039 1.2802476 0.4978068 -2.4007542 0.6908499 4.6236205 8.091144 -8.706637 -6.792734 -1.8557155 1.4937454 -12.930951 -2.1269999 2.223343 2.8226066 8.070699 -1.1649433 2.6540692 5.6703463 -6.144393 1.7610061 3.8587902 4.776857 -0.90813327 -4.003276 -14.371811 -6.857519 1.1093435 -8.492791 3.4165084 -9.979046 -3.3816664 -0.67788595 9.532473 -5.0406795 -8.215003 0.97735095 2.388518 -3.8701959 0.34116513 -0.07120155 11.917587 6.974072 -3.2577162 3.7818043 -1.0560797 -10.3944025 3.055998 -8.682921 1.2803638 -5.7330403 -7.650045 3.4308994 -1.1980758 6.0768833 -4.6621537 2.8270292 -3.114893 -4.9891996 15.147324 8.571811 -2.1688597 -3.395796 5.366202 -3.7721622 -8.795277 -16.02203 -4.681279 -0.56053174 2.0640936 -0.9812119 -6.694903 -15.92713 2.040341 13.630064 6.333097 6.836431 -2.3391953 18.337011 5.908893 -7.2943764 -16.35249 2.58881 -3.9019728 2.6820726 8.740633	1-oxo-3beta-hydroxyolean-18-ene is a pentacyclic triterpenoid that is olean-18-ene substituted by a beta-hydroxy group at position 3 and oxo group at position 1. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a cyclic terpene ketone. It derives from a hydride of an oleanane.
139036296	4.3135557 6.768035 1.9156582 -6.3366084 -1.793843 -2.5379825 -6.713716 2.555436 -10.624857 8.74797 12.236569 -5.7824416 5.687731 1.8761194 1.2958137 -2.9961364 5.9386816 6.382938 -10.2013645 1.0924095 -1.1805837 -0.097402394 0.54896414 -10.534362 -5.2527895 4.9445033 1.4585707 12.169711 -5.5476313 -5.25469 0.48761544 -5.3248215 -4.373275 4.3271894 13.752968 6.9917016 -1.2958887 11.283139 -1.3967577 5.439634 2.5984118 -11.996588 -1.4922192 -1.1182071 -7.7951803 2.3003936 -0.8642306 1.4503586 -2.931598 4.5949755 8.32399 5.2535434 8.438771 6.464908 2.1477592 -6.377556 -1.6805645 1.6927848 1.1703166 -4.141423 0.06943105 -9.913618 -2.0562017 14.9829035 5.545209 1.353059 0.755616 -1.9929706 5.969838 -9.887129 3.9901955 -3.5301847 -3.893695 3.0809352 -0.9228119 4.1657987 -2.917727 9.669734 5.286122 2.4829037 -5.0356736 1.8682151 3.3528078 11.72216 1.8716702 -0.32648778 -1.2255616 -0.74564636 11.908828 -9.126278 2.0819528 5.4881387 9.225139 -3.173633 -1.7720453 -2.2473023 -0.75594527 0.16419013 3.7131755 5.672382 4.8825355 2.4167545 -5.7342277 -0.44836575 -9.466668 7.1531415 0.67697215 0.89596653 5.8686423 7.6135397 -4.7549353 2.447126 -12.071608 -4.885318 -2.702404 1.6325719 -8.591534 6.636418 7.842451 10.197299 14.551664 1.5822425 3.4104507 0.71469235 8.964228 -19.597288 7.429148 12.370957 -4.6769495 9.903756 10.286329 -10.316944 -4.8142076 2.6073942 7.855386 -5.3366704 4.0749545 0.33532 11.699608 3.9004874 -4.656409 0.57078296 3.253961 4.2137265 8.868412 -15.617362 -4.534471 10.91654 -10.0311165 -0.5126809 -1.9020863 -1.8523793 -10.220586 3.7667058 -2.0178776 1.6726323 -1.064432 10.226783 15.682418 -2.8981645 -10.303592 6.4712467 -1.9291252 -5.817779 9.615787 2.8314548 0.8553521 11.136053 -2.882996 6.892577 0.90271705 7.1869006 -2.1331058 2.3244703 -0.4661752 2.2083375 12.698466 1.8703076 -8.077787 -5.736355 0.50225323 3.385691 -2.80498 -0.0774986 9.226665 2.4835894 -4.914094 -2.3694875 5.0729265 7.2639203 1.7915232 11.918464 -0.6377058 -1.7799479 2.76792 6.2554784 6.0912957 4.665982 7.5559306 3.793275 -1.4194483 1.5269864 3.2910101 -0.5162928 2.5961392 -6.948204 0.45976412 -5.5742025 1.9968294 -2.5515325 -5.375298 3.4210413 7.49722 -11.10034 3.6435988 -5.0781956 0.97258145 -7.6185174 7.200313 -4.9963903 -4.352225 11.555867 -5.8167534 4.6639175 -18.794079 6.1983824 -8.46809 -2.8573701 -5.2696986 5.8944077 4.279347 0.6942744 0.3324186 -6.086742 3.078768 0.18022712 11.176427 -2.9168806 -7.7757335 -5.8597918 -2.6863272 -1.9389299 3.986803 -3.1469936 -0.49416313 6.301124 -1.2921447 -0.69343007 -4.52762 13.808788 7.9720025 1.1422852 -0.61591613 1.7186456 5.565714 -6.07408 10.040091 -4.9503374 -9.466424 -6.087026 4.3288774 -4.071701 -4.9478173 -5.9274373 2.2473822 2.1007452 6.8471875 -5.1053305 9.179248 -1.5002254 -6.6405864 -3.5253716 -0.900032 2.4406443 -3.3208225 12.660541 -0.6632453 3.1545622 9.776723 -6.490542 -9.003329 4.893483 -5.6716137 1.4605826 7.559108 7.7725782 0.9751571 -5.8895807 7.260314 9.1043625 4.6747704 2.5676732 5.8731008 0.49370325 5.151112 -0.79570466 4.147946 1.2762634 -0.26785496 2.7453098	(6Z,9Z,12Z,15Z)-tricosa-1,6,9,12,15-pentaene is an alkapentaene that is tricos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has a role as an algal metabolite.
2724705	0.3234573 2.637954 0.23238593 -0.0702692 -0.40115622 -7.0227656 -1.1137031 -0.33630413 4.7599077 1.7977661 -0.5992839 -1.9064555 -4.023461 4.289766 1.3439044 0.128232 2.7426653 -2.168294 -8.999226 3.7105722 -1.9668192 -5.7538147 -5.1653824 -1.162826 -4.7253184 1.1748909 -0.37577364 2.6117976 1.480285 -1.5343479 2.3949327 -0.7748196 2.5481484 3.8259523 7.5730367 -1.0014561 -1.059359 2.8197262 -0.34174973 -0.97392595 -5.3927197 1.3865821 0.22474906 1.487427 -1.2445933 -0.9580995 0.9520158 1.380201 -1.2374265 7.500229 2.610459 -2.0463693 3.5813146 -0.21001671 5.067798 0.6913232 -1.6225047 3.4739265 -1.117874 0.13402575 2.456593 -4.1445246 -0.50584304 3.161069 -1.9194638 -1.3022062 1.8842428 2.7119334 -0.3476592 -4.146312 -0.28042978 1.1041174 -2.0760257 1.7086235 1.6052601 -2.0647511 -5.413274 4.4502215 -0.2911225 0.15335572 -3.9953105 -2.9037557 -1.0325261 1.2057287 0.49166796 -1.2910721 3.320726 -0.5250361 2.799445 -1.9025152 -0.10755697 -0.5914563 -0.31594676 0.33578038 -1.8324418 -1.4287357 2.3390234 0.34176737 0.19121027 -2.3460143 2.9433954 -0.8399018 -5.0540075 -0.5682784 5.212227 2.3689322 -0.10639579 0.5045354 -0.08607498 0.834399 -1.9306968 2.1522903 2.580266 -0.49596494 6.538906 -4.092529 -2.1836028 1.7938228 5.4758425 2.6199198 3.0759873 1.1987778 -4.1690903 -2.0593681 2.5015235 -7.529638 5.6753125 3.1314049 -5.7621894 2.830619 -1.2969525 2.0400589 -4.2355146 4.2700386 8.372035 1.3893051 3.0495398 -0.8022791 4.195937 4.852244 -0.7041756 0.064168274 1.9750843 1.5010235 5.392639 -1.0220809 -2.8833838 5.350273 -4.8561063 -0.012643576 2.988671 0.7873494 -2.4692583 1.1548818 0.03744514 1.6339571 6.6783686 2.686949 5.757153 -2.200728 -7.0037603 0.17201635 -2.2842019 -0.9813008 0.9528515 -1.1793716 9.999298 3.0716763 -3.457267 -1.3078154 2.528277 3.7509804 2.6455233 -0.79026926 -1.3946778 1.1165594 2.7678707 3.576579 -1.097069 1.2148815 -4.742005 0.7551728 -4.674467 -0.1936445 0.5169579 -1.1410111 3.0639207 -4.115723 1.1668017 -0.70523 2.8184276 1.359885 0.26331335 2.5219216 -0.007657498 2.95721 0.6329119 0.48509642 1.2635316 0.18270174 0.5260162 0.2792773 1.6659014 5.488156 2.523645 -0.29003298 -0.07063243 -0.4638146 0.23476319 2.217207 0.9801269 -1.858762 -3.16073 -2.089754 -2.4695842 3.3156013 1.1231865 -0.24361101 0.9565111 -2.9796576 0.08275452 -2.0907893 -0.69217545 3.0236833 -0.90299755 -3.7448254 -3.8577554 -0.048331693 1.4787295 0.33666247 0.73398185 -0.48557168 1.7049966 2.560838 -0.5989004 0.60093665 3.8087862 0.8391062 -4.2377906 -2.243703 -1.9834822 -2.8038628 -2.6905723 0.3650444 3.905098 1.0495381 1.4000779 -1.8897047 -1.580203 -2.5324852 2.4420197 1.3561088 -2.2089338 2.646419 2.6245992 3.851921 1.2397459 -5.816926 -3.1098723 1.3764639 -3.663084 -1.1792427 0.7239152 0.44652906 -0.24943513 -2.0361762 1.9790727 0.5917944 3.7096624 0.9781997 0.027959075 -0.33289605 0.76852936 0.5935119 6.697095 5.2689457 1.2237346 -2.0884778 0.6368255 2.3157768 -0.11624908 -1.6476718 0.61707866 0.9211131 2.7026975 -3.4854522 -4.422441 -3.0798497 4.0824385 1.5659255 1.2224705 -1.6455461 7.1679754 -0.5630708 1.362608 -5.9421964 0.27650264 -2.4966137 2.1986654 1.482782	Levoglucosan is a anhydrohexose that is the 1,6-anhydro-derivative of beta-D-glucopyranose. It has a role as a human metabolite and a biomarker.
86290159	4.022073 11.988022 5.8541746 -14.4346695 4.0474334 -18.750463 -5.0819163 9.629968 -6.286886 7.523372 10.978807 -17.586637 -1.8440773 -2.4514427 -0.7974684 -7.7450624 -1.412015 6.3817873 -28.160824 3.795001 -13.709669 -13.742645 -4.0444965 -26.269287 -10.146544 15.746218 3.6409442 16.816607 -10.204247 -11.76772 3.9772403 -9.701468 -1.0694185 14.431817 20.34825 11.996835 -11.015398 27.893526 -4.604428 13.9411125 -8.792859 -16.692228 -2.412156 -2.4916625 -19.09074 -0.037928678 -5.2099924 9.194028 -2.076131 21.477898 15.911249 7.30508 14.373608 9.70738 15.409433 -12.591465 2.6876442 3.342242 0.63676995 -7.252777 -2.5600274 -23.88364 4.4414325 24.620224 8.909647 0.97049725 1.2070572 -1.4369948 3.772292 -8.096903 0.24940264 -1.0730605 -11.842089 12.489695 -4.2436113 -0.16856255 -8.804099 14.810236 1.618077 4.3081865 -17.267883 -6.0821733 0.24502973 14.741658 6.398387 -2.9318478 10.64128 6.8135834 25.976728 -12.061911 4.9857335 9.754689 9.605758 -2.458115 1.7859144 -2.6961443 4.654906 1.928184 8.024428 13.899815 14.493878 9.105792 -14.62651 -2.660586 -10.009549 10.524548 1.1243262 7.0000806 7.3160796 17.901253 -12.877062 10.665604 -12.942493 -4.563157 9.369392 -6.61981 -7.121784 10.60723 16.459867 21.351566 26.078327 9.094676 -18.041204 -1.8278234 10.637107 -35.34123 19.428444 24.399055 -4.4927278 14.2584505 21.490784 -10.060032 -11.935411 13.612413 22.130033 -4.443211 9.861681 2.675434 30.31262 2.824508 -15.663249 1.9901059 4.451059 11.398655 29.838413 -31.094273 -12.624192 25.690355 -20.705315 2.6894963 9.881784 0.65099895 -15.9455185 8.240566 -9.924866 9.042569 17.316969 23.193445 34.02681 -3.1403031 -24.58376 5.4991 -12.749996 -15.023429 17.517214 2.4571884 23.428463 18.380405 -11.193637 13.296795 8.897502 23.156908 0.05067425 -1.1338522 -6.5526667 -0.79198873 31.725168 15.922537 -25.371935 -27.114689 -2.461674 3.8139281 -14.206325 3.487928 14.745251 7.3410378 -1.7205884 -3.8006968 12.628302 16.963142 7.735639 25.716137 -4.9150476 -0.122530326 0.17547369 6.9843454 2.440063 12.898504 10.814013 2.8659024 -10.170288 -1.9348724 8.508828 10.686399 6.4540443 -15.067246 -0.36559916 0.31943065 1.6740433 3.7967107 -5.0802913 -2.8374617 6.6850553 -18.43144 -2.5734727 3.1330934 -13.665825 -2.8341756 17.80943 -10.820908 -7.3148003 10.567224 -8.221263 12.29137 -34.407005 0.15886953 -14.860828 1.2330891 -10.587763 17.54798 0.10795686 4.3207064 -8.518676 -7.0752096 1.6138443 -1.0517453 24.411093 0.7301468 -14.704899 -1.4551531 -3.3745255 -7.6365666 6.5338554 -6.28736 12.282046 9.107565 3.1179748 -8.821713 -8.914685 14.67727 12.52479 0.66307074 -4.1809645 8.844211 5.8154864 -3.1337686 11.988983 -19.204271 -15.563437 -5.256864 0.9637844 -12.685192 -0.885401 -8.715045 11.085465 -1.7862988 6.9263053 -9.124367 19.01997 -7.564157 -8.699573 -7.2076216 -0.03532596 4.0451803 9.100439 27.335184 -7.7314954 -9.142715 17.014185 -4.8068147 -8.915153 -2.4335186 -5.0436587 -1.9263355 22.395761 5.0318027 -0.90882427 -2.5527678 17.460146 12.929672 16.466707 2.686957 19.444794 -2.8089254 7.7583184 -18.795782 8.432006 -2.0055816 11.536418 10.058645	N-(2-hydroxybehenoyl)-D-galactosylsphingosine is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as 2-hydroxybehenoyl (2-hydroxydocosanoyl). It derives from a 2-hydroxybehenic acid.
22024758	-2.5140018 9.815893 -8.878739 -5.295601 7.848833 -10.602896 -15.494466 7.5537815 -7.2488437 4.985594 10.602608 -11.501262 -1.595841 15.666753 5.394762 -8.092749 7.528657 -2.4649544 -21.16633 11.505821 -15.243626 -7.2179236 -0.60533017 -12.107038 -2.0310242 -0.47552127 3.8322985 8.155697 0.46681213 -7.1155524 -0.99948597 2.0199978 4.158752 13.794274 0.29424322 8.18697 10.10634 7.916358 -0.62924254 -3.8583784 -5.7934384 2.4177325 2.8507159 -10.141431 -7.350926 -5.030247 11.370892 -10.766226 0.17558867 7.106031 10.636068 5.569631 8.047717 7.6143312 -4.6894417 3.2141316 -0.44473892 -11.174017 -8.107007 -5.175778 3.0512214 0.90881044 0.41085044 0.8568613 -3.3287466 4.5036883 3.8286407 1.5307971 0.6236283 7.328991 0.16474459 1.0990958 -4.1250124 1.6032751 -6.755145 -4.4675765 -3.1181865 12.345219 19.820093 11.039928 5.098413 -8.239797 -1.7913163 0.68167585 3.8794963 -4.2519298 1.0068892 1.7723069 18.303879 -5.112873 -9.250837 -13.586896 -0.36864483 -1.3807414 -0.23383966 2.0601733 6.9172807 -5.1496267 -7.8990564 6.8698487 -0.26660132 -9.268823 -8.133041 -3.9562995 3.1271863 7.600612 1.7819538 -2.4074223 0.47583622 5.430618 -15.122303 0.26578492 -5.086632 -7.2705007 6.5914416 -8.494926 2.2784534 6.126042 -2.2829578 14.185175 11.856757 -8.407496 -10.784682 -4.171219 10.8788595 -10.251352 15.665239 8.922049 -1.4700501 7.229689 16.352573 -2.1041648 -17.675022 9.968087 17.409813 6.782332 -2.21681 -10.889614 5.3789835 9.742664 -3.0387397 -0.15109311 -0.20370352 8.719539 15.292437 -16.941395 -5.2266607 6.1267757 -14.136702 1.4759878 13.39075 -11.731221 -12.941293 7.234072 -8.75605 -5.9797077 12.95892 4.6435604 1.7016437 -13.865345 -2.3052304 -3.3330998 -7.8553433 -3.3121395 10.207962 -8.634264 18.864214 3.9989302 -6.282618 -2.9751725 -0.10579139 -1.9674183 18.212053 -1.1815919 9.234759 -8.418613 12.572331 -0.7964698 -9.452861 1.3455592 16.240095 1.6688403 -8.123441 -4.068992 12.210872 2.952913 -13.944404 7.4865923 2.669804 2.899334 17.983923 1.0239563 -1.2465307 -4.6858687 -6.3319035 -10.144569 5.784084 -2.0840724 -3.3839724 2.902287 3.599316 -14.951879 1.4308237 5.1863346 -2.4296474 4.615016 -2.0293272 -1.62793 13.009802 7.5053773 -8.063013 16.41991 8.716519 5.766464 14.672365 5.987212 -6.259576 6.853585 -10.21917 -3.5611646 3.5450327 -14.417897 -16.562794 -3.5761743 -10.3277025 -1.2706118 12.64147 -3.1352322 8.332061 -5.8057384 3.5514364 20.725388 1.7824044 -8.525545 -2.0411582 7.25573 -3.2386072 4.487883 2.7440677 -0.6502896 3.2519767 -6.1682215 -9.360593 7.074419 -1.1207547 -4.132509 14.419844 1.9764475 -10.832442 1.5830715 4.8463736 10.218379 12.828773 -0.15092099 -13.946005 -0.30642182 10.766026 -9.488685 6.2744727 -14.640993 -2.638714 -5.795181 -4.8702693 9.709554 -11.494707 -3.3383508 -0.0021808706 2.9149542 1.2939562 7.01069 7.369726 -0.014381759 7.3183384 14.676247 22.105001 -10.514783 2.521269 7.3175306 3.4946868 -1.9539046 -15.643019 -6.381686 -6.6776876 15.08919 7.367755 -3.6831088 6.6684647 -5.059926 5.658464 -1.6571509 7.5944643 0.9240105 13.006735 -3.3893168 4.332774 -14.768226 6.3818326 9.151429 4.5943723 9.304893	ER-Tracke Blue-White DPX dye is a member of benzamides. It has a role as a fluorochrome. It derives from a dapoxyl (2-aminoethyl)sulfonamide.
6987464	8.064133 5.276925 -1.6163583 -0.7628275 -2.645706 -0.3223707 -7.2622523 -0.35499883 -2.2027283 3.0811486 3.3088841 -1.9376785 -1.1675034 6.284599 -2.0425882 3.456789 8.124836 1.9091033 -0.81526697 5.089526 -3.0689719 1.5437952 -8.064376 -2.5042214 -3.8156524 -0.47133705 0.19397046 9.319107 -1.0113025 -0.6307108 2.3380542 0.9208896 -0.42097288 4.115283 7.619154 -3.919417 1.0280598 1.8770959 -2.0677836 -2.579684 -5.1197157 0.5869299 7.98759 2.100479 0.5981202 -2.0783992 2.8044133 -2.6829767 -1.9531144 0.6479298 4.9070497 -3.359671 1.5128971 -2.2047503 -0.9658739 2.7181964 -0.2436229 3.0632381 -3.0833447 0.6174988 3.6174006 -3.2502587 -3.437548 7.926413 -0.022805363 -0.13787794 -1.4249837 1.6709356 1.6522645 -1.7863356 -3.2632923 2.3708282 0.38073748 -1.8466667 3.469357 -3.391139 -1.3926152 9.699047 4.942356 4.2704387 -4.177368 -2.183141 0.5344621 8.325896 1.6246015 -7.929131 3.4221878 -4.4374323 12.474487 -6.3512053 2.4301906 -1.6972685 -3.3575802 2.2382817 -5.5963316 6.054495 -5.109672 -1.7430818 -2.1790771 -0.38852787 0.55542594 -6.7091055 -7.048768 -0.5122766 6.0928884 2.9437416 -4.6338677 -4.661082 -6.0732546 6.1669254 -1.8998302 -0.7331382 4.4106936 1.6920624 8.951972 -5.8471947 -1.6420429 1.314094 7.0027423 3.4699209 -1.0548284 1.6006691 -4.1683764 -0.6339192 6.0381093 -7.685948 8.47168 2.0706432 0.42556658 5.7105393 2.0936353 1.9070885 -9.290744 4.889342 7.486508 1.4157808 6.094731 2.914286 1.1850737 5.0830765 -0.6025053 0.07103748 1.9409262 3.1879468 0.06286207 1.8086394 -4.252236 8.149377 -0.7586859 2.4127502 -1.9811903 1.4228816 -3.569991 -0.9664127 0.9111541 -2.3921 3.2850769 1.5079851 3.3099287 -1.8178674 -5.661501 -0.60213804 -9.019594 -2.6035268 -6.481334 -5.605263 7.527209 3.7625988 -1.8327079 -3.0860784 -4.7611647 0.023492314 3.4526484 -0.6161295 -1.8453891 -0.17279288 -3.6726768 5.5749755 -2.9180124 3.5569768 0.24267927 3.033696 -3.8204112 0.054985724 3.64201 -3.0614684 1.506311 -0.5108644 -1.0844419 3.2402585 6.208414 3.2126524 3.9779742 -2.2465389 -3.0138392 2.9045534 2.109942 -1.3656169 1.3650472 4.6568065 6.651135 -0.9314908 2.732729 3.4062576 4.9964285 5.083589 2.013969 -0.4196693 -1.6987852 6.477967 2.0555184 -2.2570918 -0.6948357 0.2706497 3.1382217 1.6322781 1.9196618 -7.225691 -4.300529 0.42763847 6.499457 -6.6473603 -0.8333779 -4.269771 -1.4466566 -5.276389 -2.686086 -3.6467912 -0.76198643 2.2848763 -1.8737432 -3.4234307 5.196654 2.502955 1.9263592 3.6090987 0.97032416 2.936915 -0.054850854 -2.8500957 -2.8516793 -7.225883 -4.7093563 1.3357089 -5.753846 -1.5677038 2.117507 3.7700057 -3.954692 -2.4336634 4.85451 3.0255795 4.135892 0.5194026 -0.8290423 4.683082 3.7539022 -7.0668063 -0.16190656 -1.7707016 -5.3373904 3.1918073 -4.7278857 -1.7100607 -7.5621357 -4.1439247 -1.9798524 -3.3530297 6.341422 5.356427 0.021079503 -2.8184347 -2.5804589 4.8838453 7.470969 -4.8585 -2.3337061 -4.5750203 -6.7406173 -6.679712 -7.4687905 -5.6138296 -4.558186 0.76082164 0.30890018 -7.11104 -4.8845644 -3.1653035 3.4204328 1.9482696 -0.21804982 -1.0448475 9.057919 -0.6802622 0.13823515 -7.5800967 1.5250977 -3.969488 -1.8938276 4.2041492	Lupanine(1+) is an organic cation that is the conjugate acid of lupanine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lupanine.
9955	-1.465686 4.3090873 -1.5269338 -0.86043334 2.5810735 -2.8995535 -5.1505203 2.3889415 0.24889801 1.5674099 1.950114 -4.1312857 1.2780541 5.2506523 2.3637707 -0.8734046 -0.0568226 0.6884871 -6.8433237 2.067563 -3.3550487 -0.27133664 -2.4182944 -1.4513955 -2.9525957 -0.087374285 -1.7651671 2.4228053 -0.7232875 -2.0018067 0.96026266 1.291941 1.9510492 2.319937 2.9822972 0.99123234 1.1204518 1.8098886 2.2444978 -2.2043953 -0.15946734 0.39495304 -2.2405179 -1.0130702 -2.5715225 -1.1735901 2.9738383 -0.65356135 1.4164747 1.3020172 1.6951833 -0.74278295 1.9267169 2.0115263 0.25483635 -1.5957781 0.005077796 -3.00936 -3.3808408 -2.6673036 -1.942675 -0.06670582 1.6796017 0.7301568 -2.4026787 -0.83869416 -1.499796 1.1408439 -1.0014515 1.8217701 -0.6306672 1.1692166 -3.3262987 -2.539663 -1.4713287 1.8308938 -2.9942155 2.034953 2.6312308 4.2191978 1.005406 -0.62232274 2.0723417 2.4917119 -2.0627456 1.6299204 2.493408 -0.36900604 1.5207741 -2.610979 -3.0331295 -2.1629667 -0.24910764 -0.8896215 -0.2670829 0.689686 -0.5929722 0.030260965 -2.1709597 -0.84820116 -1.2493762 -1.2493439 -2.3090374 -0.6370456 3.0730543 -1.4143653 2.929699 -0.7867126 -0.58206224 2.1578267 -1.3345633 -2.2877543 -2.0100102 -2.1197176 5.244541 -2.4757977 3.5765529 1.6251816 3.9876575 3.3131413 2.9717774 -1.4987332 -6.4198637 -0.1175361 4.7907963 -1.8605173 6.605359 1.2112865 0.9366826 2.4123197 3.37427 0.24421933 -4.788067 2.0101857 6.2487636 1.5988884 -0.32102007 -3.2217937 4.239739 5.5984263 -0.55849713 -1.9226786 0.5372062 4.5515003 3.5188825 -2.663047 -1.2560759 2.4546463 -6.7573853 1.1133505 3.8888876 1.435812 -7.71782 -0.48060188 -1.2204599 -1.3998823 3.6892095 0.94053257 1.8982625 -4.8211184 1.1206663 0.36634582 -3.874936 -2.1202283 2.0590901 -5.255123 4.1386175 1.1437509 1.4914174 -0.6157814 -2.153317 -3.179097 4.38305 -2.675288 2.5741844 -1.3873619 -0.61698705 -1.4443371 1.9142455 0.08505504 2.303606 -1.8682092 1.6664362 -2.3060772 5.7808104 -2.1815228 -2.0879104 1.8555522 -0.035601996 -1.2513788 8.128779 -0.07173994 -1.7799598 -1.4336551 -2.6927218 -0.19781753 -1.6371727 -2.842802 -0.098777354 -2.434929 3.728714 -4.21717 2.3731623 1.3218169 -0.6777772 3.0819151 0.7342583 -1.1864718 5.158509 2.7436385 0.05468873 5.405635 3.0645967 4.7047935 3.0844686 3.7885916 1.0483773 4.1187005 -2.3153105 -0.81004596 0.7827908 -9.388071 -2.8255749 -0.8863719 -4.423887 -1.0267363 2.4360604 -5.207647 1.7521447 -2.9285588 -3.1343613 3.0667112 0.41626844 -2.2160738 0.59313285 2.0819757 1.5680176 -0.188036 3.333286 0.5872643 1.7303112 -4.132749 -2.5583596 -0.44224638 1.1138612 -0.9780892 1.8803338 0.8009374 0.507206 0.36407286 2.4985495 1.2396612 1.9893045 0.55555236 -2.2139351 2.039249 1.5586712 -6.003773 0.6346326 -2.608815 -1.3731092 -1.1246233 -3.6836412 2.9727573 -2.8483584 0.3291803 -0.9394865 1.5126487 0.6327424 1.7317476 -0.075517476 1.9735748 1.0845456 2.73581 6.0153017 -3.939837 4.1794834 -0.257571 -0.78954 -1.3681973 0.13970843 -2.8723252 -0.5775567 2.1993723 1.6058943 -3.8071034 0.72187 -0.43711597 0.22536579 -4.1855035 1.9075336 0.2382685 1.7892337 -2.1215792 -0.19900191 -1.6159209 0.18818685 1.6791699 -0.91127366 -0.19177169	2-aminopurine is the parent compound of the 2-aminopurines, comprising a purine core carrying an amino substituent at the 2-position. It has a role as an antimetabolite. It is a member of 2-aminopurines and a nucleobase analogue.
14767871	1.6940458 5.541239 1.4357573 -6.0093617 0.03139606 -5.258811 -4.048576 3.268896 -5.6115537 3.2138584 6.0192633 -7.1993384 0.5460191 -0.31178054 -0.84513843 -2.4746134 -0.68628114 3.2241824 -10.473801 1.1671499 -4.468989 -3.4885826 -0.6117918 -8.823255 -2.9547355 5.608193 0.8544855 6.708583 -4.1301174 -4.592563 1.8873693 -4.1477513 -1.4183662 4.3479886 7.538207 4.5997314 -3.8786817 8.789793 -2.3326461 4.4693413 -1.3981992 -6.903676 -0.98488057 -1.5228612 -7.380306 0.81010604 -2.0388362 3.050602 -1.4036512 5.5724854 5.1960106 3.1783664 4.073016 3.3203049 2.6022055 -4.643593 1.5095942 0.33191133 0.06459899 -4.441668 -1.6905286 -8.726419 2.500339 9.971595 3.2690034 0.6841769 1.2730616 -0.19509397 1.0642693 -2.607474 0.73404765 0.029654384 -3.9554641 2.9636433 -2.1676478 1.4868894 -1.4951336 5.4516845 1.1229093 2.0682633 -5.799561 -0.6177035 1.2512548 6.2529507 1.8939333 -1.2717502 2.598388 1.6983626 9.970072 -4.302492 1.7619476 2.4416695 3.3873434 -1.6800952 0.65247744 1.0602816 -0.04728426 1.0602119 2.1237435 4.9305787 5.198188 3.039644 -3.8842013 -1.5337403 -4.5560465 2.8396862 0.34950885 3.6546843 2.4263773 4.976108 -4.096871 1.7845753 -6.907586 -2.465567 1.8709339 -1.0846173 -3.2835455 3.924577 5.241162 7.748623 8.625346 2.942288 -4.940524 1.0116179 3.3045044 -10.9328785 5.9192266 9.284 -1.1731783 3.8364518 8.586596 -4.0229883 -2.89557 2.623845 6.3488684 -3.1194477 2.285567 1.4933188 10.660142 -0.38664156 -4.4536853 1.0259666 1.8303419 4.25061 9.027124 -11.687693 -4.004237 8.297868 -6.506578 0.78437203 2.1188595 -0.7421759 -6.7826643 3.0714142 -3.3313673 2.7019863 3.825912 8.304272 10.447771 -1.3304628 -6.5301967 2.422004 -3.1698556 -5.7572665 6.1124334 0.9119897 5.6156664 5.777273 -2.1115198 5.094296 1.4098111 8.081546 -0.8821419 -0.19886328 -2.7649345 0.169629 11.436268 4.517417 -8.6115 -10.104357 -0.23657523 0.763023 -5.3464513 0.4508182 6.281801 3.4771428 -0.9438518 -0.9400655 5.1956425 6.3352203 2.4679856 9.674368 -1.6683164 -1.5455759 0.58847916 2.7215097 1.8069199 4.1322546 4.0056252 0.5076522 -2.389859 -0.22240105 2.8476968 1.6127698 3.393865 -4.7545056 -0.32534012 -1.6043841 1.5730728 -0.40069413 -1.5552745 -0.019717732 3.5116825 -5.8540874 -0.39846098 0.08876142 -3.2914498 -1.0383825 6.4600744 -3.4281266 -2.7315085 4.0031705 -2.6700668 4.234068 -13.583863 1.8992783 -5.67672 -0.14256027 -4.847831 6.2800317 0.5668498 2.0648801 -2.878287 -3.1380482 1.8464134 -1.3652978 7.5707345 -0.30472958 -4.6803746 -1.7310718 -1.5683948 -2.8586144 3.2134347 -2.519794 3.983114 3.6859748 -0.92527556 -2.4635882 -3.395888 6.482745 5.0320477 0.42546383 -0.6202882 3.1341407 2.3081198 -3.446656 5.0944753 -4.908531 -5.2903695 -1.8875582 1.4870521 -4.2679033 -0.9392553 -2.969044 4.813409 0.79446673 3.596917 -3.3412948 6.230863 -2.7005854 -3.3122654 -2.9028378 -1.1935915 0.45717424 2.1087356 9.478623 -1.7241132 -1.9618734 5.8620605 -2.9428406 -3.974044 0.16181335 -1.9990472 0.193546 8.041406 2.6469133 -0.06190173 -0.2943669 5.711878 4.830479 5.593031 1.3100199 5.3767195 -2.443003 1.9174836 -5.783846 2.2778819 0.6244352 2.443989 2.8720229	Hexadecasphing-4-enine is a sphingoid that is the C16 analogue of sphingosine. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It is a conjugate base of a hexadecasphing-4-enine(1+).
5288360	-4.708388 11.354997 6.1761675 -0.82453066 0.8704306 -32.012135 3.7928343 -1.4802134 19.577864 6.9001517 -1.3312409 -8.095665 -16.292343 12.085204 8.587955 -3.8585732 9.141599 -14.123528 -39.000557 18.05481 -9.464872 -24.436453 -17.609808 -7.470718 -14.601883 3.9294624 3.4225576 9.746741 2.990694 -9.430673 4.045652 -2.73483 4.6717143 14.091815 27.956398 -0.42256886 -8.486999 16.112326 3.3416216 0.013972767 -18.082848 6.1124 -3.4550495 1.5335615 -4.580552 -0.15091121 -1.7289875 11.220744 -1.264285 34.010494 11.167075 -5.0873833 16.34863 1.3821874 24.733126 0.8632414 -6.8329277 15.921592 -6.1505594 -3.0427265 6.867566 -11.744255 1.4459037 8.9256115 -9.784117 -0.39650154 6.87248 7.348965 -1.6856375 -12.79048 1.0185542 7.302254 -16.481682 7.2656145 0.45065176 -11.053586 -27.284224 18.183653 -1.2347672 3.9977772 -15.137591 -11.290182 -8.522959 4.7795467 8.713711 -3.5005958 14.606107 3.5924225 12.300788 -5.6059036 -2.1803656 -0.6875059 -1.0196804 4.984604 -2.8357654 -7.867947 13.357892 5.329529 0.8670891 -6.2605 15.562379 -1.9691713 -21.83577 -0.5412486 15.731395 7.1359997 -1.856324 2.6284308 2.4493423 7.3481236 -12.119488 10.3696165 6.98205 -3.5317538 23.40972 -15.788526 -6.5948815 8.4206 16.574911 12.693064 15.001799 5.559158 -18.185514 -6.0329423 10.139356 -31.39297 25.979792 12.480594 -20.68453 12.740431 -0.48112828 6.547733 -19.816343 26.40786 34.2071 7.4330125 8.427318 -5.8030286 24.303486 22.215014 -13.58076 -0.21418771 6.1074224 6.4677944 34.71614 -10.941163 -12.857958 25.57081 -20.748568 3.4745858 14.299987 6.7573123 -15.362856 6.462208 -0.31575963 8.92504 29.645653 15.443491 31.17447 -7.5476165 -29.030571 2.2756937 -13.507438 -0.6524346 9.179697 -3.9119344 44.967724 12.334062 -17.44027 -0.62391186 13.076535 18.565289 12.60147 -3.3289354 -5.3216224 1.2081423 19.620935 19.811417 -4.7783585 -2.728772 -17.84041 3.5631473 -15.954646 0.06965767 1.2688065 -6.714398 4.92285 -12.987372 5.554069 -1.7276456 10.400495 8.679072 4.0315123 11.050081 1.7700703 11.51711 2.7757387 1.524026 3.4781091 3.6776223 2.158586 -2.077729 8.9308 21.715569 8.562851 -1.2632533 -4.2128296 1.3105713 -0.4864428 12.885811 3.4627962 -4.127188 -12.538791 -6.450064 -8.737846 13.310068 -2.8428679 0.8708166 7.231108 -10.158463 -3.8243816 -2.307681 -0.44485438 15.319196 -6.41711 -15.923667 -15.511035 4.6627293 7.8391356 7.2431993 0.4656586 4.1012783 4.784076 3.0323296 -4.4698434 1.860168 17.364565 -1.404367 -22.23297 -10.058804 -5.9475384 -2.4271262 -1.6334641 -3.3799145 13.745669 4.404279 2.844082 -11.31085 -4.0451307 -4.2740035 5.6897655 5.3258677 -10.954536 9.934387 11.022849 13.718211 0.13429023 -23.461031 -10.398255 6.931236 -12.365915 -9.63567 3.866313 -1.7336295 3.0257769 -6.2079186 11.444432 8.50535 16.061779 -2.8048036 1.8186636 0.27704683 1.5818881 1.333458 24.348572 22.361044 -2.496172 -10.758009 11.457048 10.488952 0.5553124 -5.080989 3.707115 0.8322228 15.597942 -14.300953 -9.917891 -7.052225 19.819029 5.911315 6.968553 -9.619914 27.791296 -2.7730505 6.504493 -23.765976 -3.7772293 -6.468583 12.936656 5.898218	Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino tetrasaccharide comprising beta-D-galactose at the reducing end having a beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as an antigen.
5283141	3.7003813 7.082919 0.4074117 -5.5023427 -1.1749787 -5.141585 -4.708976 3.0754347 -7.434816 5.106719 7.9240527 -6.4993377 3.3181453 1.6693269 1.065348 -4.0048976 3.9233596 3.7284553 -10.501039 2.7569687 -2.5139425 -3.615484 -0.3149811 -8.460416 -4.3442073 4.1149344 3.483924 8.954341 -4.965006 -5.935956 -0.47203457 -3.500111 -2.3714309 5.103397 9.869547 6.524214 -0.58306897 6.7485266 -0.5927835 4.7682595 0.5391011 -5.519554 -0.55063444 -0.650916 -7.439263 2.931539 -0.8645302 1.6509738 -1.9593015 2.968475 5.8409457 4.555683 4.592931 5.1577215 1.1553216 -3.916244 -0.90722793 0.5059351 1.4512234 -4.1059923 0.48121786 -7.9393916 0.5022421 9.223904 2.2121327 0.9929064 1.9030718 -0.67814726 3.5998716 -6.037588 4.2561984 -0.632177 -4.9060383 1.598591 -1.7123923 1.7103232 -3.5136633 6.0468316 2.8658452 2.8018153 -4.101003 -0.050391227 1.7275445 8.3703985 1.4192343 -2.0364175 -1.5834968 0.026164636 8.768731 -5.0358443 2.2707558 2.7887862 5.696912 -1.3447317 -0.60676396 0.9018339 -0.86911345 -0.10295449 0.5637572 2.9607482 3.7162633 1.0136228 -5.098432 -2.257551 -4.973286 5.0996714 -2.1430593 2.0288255 2.7771327 5.486848 -4.3812013 0.62024593 -8.722209 -3.9235203 -1.0193416 0.010323858 -4.989847 6.2511015 4.7141676 8.187294 9.753121 1.0178996 1.0469676 0.95779216 5.517848 -12.778903 7.0443144 9.60823 -3.7308218 5.9317846 8.2205305 -4.290342 -3.8291385 2.0904968 6.4878883 -4.449614 1.866672 0.7182684 11.000755 2.2069893 -2.6799085 0.76045966 2.1938646 4.656743 7.3960576 -12.465194 -3.8850727 6.746944 -5.752435 -0.32632214 -0.91121703 -2.052971 -8.287742 3.1841843 -0.85842055 -0.0989707 1.1052393 7.6604667 11.252391 -1.6936373 -9.022385 5.113094 -0.7610891 -4.5576973 6.7794967 0.14728856 3.9924235 7.7118645 -2.8986359 4.3414483 0.08483259 7.8418517 -0.67173374 2.400791 -2.1727767 2.107558 10.5697 3.650541 -6.204022 -6.2179627 1.8136821 1.0112903 -6.2171493 0.27396873 6.0773306 3.4139476 -3.9940372 -1.4242979 3.4130077 5.9849076 2.7911093 9.507304 0.4894932 -2.5946786 2.5023565 4.3062778 5.317278 3.2368908 5.111934 1.3853837 -0.42772818 1.5333432 1.2643965 0.6009801 1.8094094 -4.11886 1.0973835 -3.6113157 3.4544268 -1.093741 -1.5954677 2.3934958 5.3459835 -7.0668383 3.6084082 -2.971241 -1.0061883 -5.170653 5.5808253 -3.3751757 -2.7918873 7.059599 -4.3981686 4.0224094 -12.683704 3.328885 -6.1780825 0.6617357 -3.6804347 5.06448 2.8511515 1.5817571 -0.7549796 -3.826493 2.5353875 -1.3641819 6.3114295 -2.4759421 -5.7707 -5.4957223 -2.8982022 -1.4229461 1.5534489 -2.7108407 1.3688403 3.5514717 -1.8719116 -0.6152216 -4.2025847 7.2843513 6.759397 1.0917062 -0.7243587 2.3220584 2.1621919 -4.662469 7.997147 -1.9641567 -6.779904 -4.1615567 3.8123636 -4.813588 -3.100046 -3.2335808 2.1923738 2.9370809 6.302838 -3.360956 6.564271 -2.2659843 -3.2798975 -2.1996238 0.5226109 1.860996 0.044905715 9.178962 -1.2767498 1.3604238 5.1350503 -3.6993763 -6.5602465 4.4143906 -2.1208146 1.5827471 6.4076 4.492451 0.5957674 -2.1077638 6.3095164 5.5531178 5.423429 1.418775 4.481454 -1.5737526 1.4437135 -2.9267755 1.7143036 1.2019341 2.7661204 2.4038541	12S-HHTrE is a trienoic fatty acid that consists of (5Z,8E,10E)-heptadeca-5,8,10-trienoic acid bearing an additional 12S-hydroxy substituent. It is a conjugate acid of a 12(S)-HHTrE(1-).
44199361	0.034851402 10.355333 -0.6319808 -0.76425177 3.462635 -13.120096 -3.5363915 7.0983915 5.5566306 6.325605 5.7919707 -10.157267 -3.810938 11.188296 6.3336635 -2.059573 2.8332279 -2.7141325 -19.911335 7.881218 -7.8556647 -7.672607 -11.840773 -3.5427284 -7.9798427 1.747709 -2.517999 5.81343 2.207401 -9.571232 3.6058428 3.323767 1.442142 5.3104267 12.805553 0.2836888 0.6129962 8.776788 3.1751382 -4.8146324 -6.9474196 2.5435972 -2.244337 -3.2465732 -6.111717 0.54145676 3.447136 -0.6196023 1.0055549 6.521613 8.384544 -4.460303 6.5350394 4.335475 8.717256 -2.0346408 -1.2290142 -1.5950488 -5.7792325 -5.0697417 -0.00793162 -4.185516 4.5788918 6.7338495 -5.859554 0.46878785 0.92923003 0.4843383 0.51693135 0.1584603 -1.2446592 1.1617393 -8.617362 3.042141 -0.7946338 1.2574471 -7.685542 7.2846336 2.9463384 3.436531 -1.9900944 -3.8454385 0.5745068 4.1648355 0.34204596 0.95983344 9.521462 1.5301052 5.326352 -6.341454 -2.310608 -2.8405724 2.0724351 -2.2770987 -1.9921963 -0.75156057 5.1097054 -0.07799101 2.3439355 -2.336882 2.0797043 -0.014248371 -7.7158213 0.7591523 3.867271 -0.2688713 3.4867313 -0.36414263 1.6144891 6.994863 -7.645152 0.42585278 -3.2385356 -4.7376156 9.836908 -3.321922 -0.46907997 3.270038 7.9752283 6.4153657 9.720149 -0.7590786 -13.819721 0.5534426 7.1277504 -10.552488 15.566241 6.7737713 -2.9313781 8.189069 4.217102 2.269196 -11.318264 10.502442 16.306988 2.661534 5.6027703 -3.4032562 11.1284685 9.402311 -0.90097606 -0.96681327 2.9518914 5.2785 12.449966 -6.198077 -3.3022976 11.96796 -12.335786 2.029341 9.665121 -1.1391385 -14.778707 1.8928282 -2.7758405 0.6540352 10.629255 7.1371107 11.034383 -6.410462 -4.90793 -0.1849826 -12.714579 -1.8306164 2.446158 -7.0130825 19.593239 5.945054 -3.884866 -0.60719526 4.5854006 1.3822533 9.629173 -3.4641914 2.37306 -2.4061632 6.1393666 1.0486149 1.392938 3.2262533 -2.1175873 -0.21130882 -2.3638484 -3.1665175 7.640024 -3.4561317 -0.4958558 -1.8288066 -2.4696805 -4.959629 10.05739 1.2333728 0.74259555 -0.4948837 -1.1482189 2.2521229 -1.5882794 -4.049191 -1.9507267 0.31519574 2.4698598 -4.2946525 5.4533224 6.1853514 3.4204664 2.9300241 1.1130768 -3.854745 4.627558 6.8113995 2.6152897 4.0127654 0.50711703 5.317414 0.3954182 8.056229 1.9873372 6.8687696 2.5863047 -2.8544776 -2.6146474 -12.6525955 -3.4247584 2.6195297 -4.0044556 -6.927218 -1.8288331 -2.8424835 3.5422401 -4.1567245 -0.3256109 5.251805 -0.39854616 0.41750032 -1.7177098 2.0967352 5.366672 -1.3349795 -2.5376046 -3.601472 -0.42514515 -4.049261 -3.8793256 -0.47608554 4.09484 0.57175964 0.4902766 -3.8365965 -1.8037235 -3.3669138 5.3601055 3.4961364 3.4094353 1.618377 1.2530817 6.061044 -1.0224787 -12.015341 -3.94986 -1.9528171 -4.0423846 -2.0088198 -0.7116083 3.2420034 -0.159679 -1.5577254 2.9813552 0.9840382 1.345218 2.131612 0.3032521 2.9875383 4.583609 -1.2402871 13.115584 1.9730465 1.2747178 -4.6901574 1.0337692 0.92438674 1.2154216 -5.2649236 -1.242971 1.1373682 3.0258124 -7.8093166 0.7072451 -6.1193137 3.7433748 -2.1195395 3.1016 -2.3460608 7.8912487 -3.707326 1.4348708 -7.3129015 -1.6255662 3.2908998 2.658331 2.7691689	N(6),N(6)-dimethyl-AMP is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate substituted on N-6 by geminal methyl groups. It derives from an adenosine 5'-monophosphate.
135911936	-0.83349955 11.707099 0.35757872 -4.718231 2.9998944 -17.03834 -3.088543 7.3090773 6.5414567 4.515244 7.273511 -12.816836 -2.5453467 9.880924 2.284299 -4.7765617 3.0203412 -2.6325827 -22.85493 9.201728 -9.593985 -11.037723 -11.907477 -8.519493 -9.624135 1.2993114 0.8417232 8.777846 -1.2758143 -10.121208 2.4159236 -1.1301023 3.5374675 9.329592 13.594081 4.3150043 -1.6020011 9.925248 3.5846555 0.05865944 -4.4029922 1.9724771 -3.727205 -3.4024844 -9.9191065 -1.2642733 1.7680277 3.2409055 0.46948963 9.639727 11.296995 -2.3558974 5.4308553 7.625938 10.587998 -4.6246495 1.1813986 -1.5933354 -5.683955 -5.360516 0.38113123 -4.8017507 6.4909472 7.467036 -7.1318636 2.2928708 3.2783406 5.1286616 1.7722597 0.7950244 1.0184945 3.0627124 -12.479436 2.7598288 -3.2624683 -0.010468081 -11.784462 9.510002 3.6054993 6.944705 -8.776828 -8.855016 -0.7163573 7.7605257 1.7976978 -2.3653095 7.177639 4.5517907 9.722887 -6.5355015 -3.4410362 -0.33476597 3.0358825 3.1823804 -3.0759034 -0.28962275 6.8079166 -1.5953354 0.30978674 0.36263385 3.8757572 1.981121 -12.144926 -1.6148103 4.0293646 -1.3054562 3.0897455 -1.3146861 1.7067995 12.173527 -9.637944 -1.6265439 -6.032251 -2.0045807 12.280285 -4.9611793 0.43561274 3.135073 10.376771 9.748895 11.45827 -0.2850387 -16.785057 -2.7689834 8.952603 -13.905766 20.788822 9.134043 -3.2390015 11.342477 8.462124 2.1072676 -14.197175 14.111315 19.590828 0.97456753 4.6590776 -0.43332988 18.461643 11.767923 -0.91508865 -4.743691 3.0668473 9.6256 18.44691 -10.315173 -5.6813827 16.879402 -14.778561 1.2620192 9.717846 1.7818108 -18.356564 3.2505548 -3.381195 2.7145622 15.989543 9.8465805 14.489404 -8.206867 -11.318967 -0.916855 -14.781032 -6.8070655 6.090793 -10.382344 23.448328 9.32922 -9.303855 -0.501924 3.637049 4.5611706 8.996982 -3.9109726 1.9553806 -3.8519545 14.195576 7.91225 -1.8325315 -3.399154 -0.33881372 -0.7377837 -3.617288 -0.7896114 10.271576 -2.2467794 -2.4442527 -1.5192503 3.5282507 -1.7098436 12.737489 5.882228 0.9737918 -2.9454238 -4.3216014 4.4798417 1.6645057 -2.4923906 -0.20282672 -0.9744778 -2.8047318 -6.6184773 6.7581816 11.5351305 3.0963795 1.3529418 3.8584714 -2.7431781 7.032191 8.179603 2.2762709 3.3366055 -0.54860806 2.9131038 1.1347023 9.454067 -2.2358675 5.0587745 4.4447002 -2.5536416 -1.4775794 -9.564535 -6.5747213 4.0929527 -11.6857395 -6.5083785 -3.9763641 -2.631093 0.6023614 -0.8104389 -1.5533488 5.7945976 -5.011539 -1.9673457 -0.86019313 2.6108987 10.310249 -0.564553 -2.862815 -1.9079323 3.0903497 -5.138832 -3.7521708 -3.1443424 5.231131 -2.0554888 2.5408504 -5.360646 -3.2034957 0.107262954 8.588259 4.530178 2.783455 3.442205 0.11407742 6.583203 1.8514323 -14.115729 -3.239463 -2.2120223 -2.96669 -6.677672 -3.3631356 2.6317847 1.7557409 -1.288932 3.478409 3.4647079 5.2439594 -2.1868355 -0.18085086 3.1538618 6.2704663 0.7445737 13.619801 3.888586 2.6446307 -5.658584 2.285104 1.0940076 -2.7863226 -4.955369 -2.918651 1.3840626 8.665503 -6.8329206 -0.4745682 -4.050779 6.3971877 -3.555027 7.9488997 -3.0777225 12.760269 -5.290202 0.87792885 -11.105588 -1.9095058 0.6686441 2.960414 5.3376966	N(epsilon)-GMP-N(alpha)-acetyl-L-lysine methyl ester is a organic phosphoramidate that is guanosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the side chain amino group of N(alpha)-acetyl-L-lysine methyl ester. It is a L-lysine derivative, an organic phosphoramidate, a member of acetamides and a methyl ester. It derives from a guanosine 5'-monophosphate. It is a conjugate acid of a N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester(1-).
51351724	-2.7676702 8.924293 4.727679 -0.06839885 0.64536613 -23.819376 2.5308506 -1.4898473 14.825555 4.5777783 -1.8035537 -6.357728 -12.653318 10.897878 6.424601 -2.2629583 6.9520397 -9.80268 -29.570133 13.230947 -6.8743896 -17.561594 -12.414343 -5.145935 -11.34792 3.3906262 1.5410641 6.778403 2.550514 -6.3316274 2.7327182 -1.3801711 3.5005887 10.194463 21.3857 -0.9815632 -6.129726 11.336694 1.9226024 -0.31551495 -14.118531 3.627897 -2.7851322 1.1824307 -3.0199032 0.20628217 -1.2615416 7.8014956 -0.6056697 24.869051 7.6343055 -3.5730538 11.660811 -0.28267968 17.729773 1.2511684 -5.379547 11.200256 -4.457633 -1.651506 4.5003457 -8.810677 0.4209411 6.6667852 -6.5020485 -1.0264596 4.14416 6.0510435 -1.9318471 -10.13004 0.65907276 5.353305 -10.621625 5.729119 1.164296 -8.070497 -18.998226 13.876263 -1.4168141 2.7526484 -9.8471775 -8.098571 -5.662954 3.1431713 5.5753736 -1.7790229 11.0537 2.2501838 8.143002 -4.467466 -1.2498723 -1.3259256 -1.0202208 2.2167056 -1.3435915 -6.0092235 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690908 -15.675678 -0.009830199 12.539876 5.804917 -0.35735857 2.8706613 1.8010126 3.9824848 -8.510967 7.849776 6.359207 -3.129956 17.194714 -11.685908 -4.9726963 5.4839735 12.363858 8.860176 11.313977 3.8626952 -13.792889 -4.4667654 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.9346115 4.1060452 -13.205128 17.996773 25.475784 5.8183584 6.9131503 -4.1504536 16.19768 16.069403 -10.216078 0.3692842 4.982234 3.7721028 25.00434 -6.244418 -9.959959 17.836977 -15.197035 2.841467 11.312936 4.7747188 -10.966611 4.1883807 -0.89238656 7.1595297 21.604185 10.640278 21.880085 -5.749275 -20.186941 2.3481574 -8.8916025 -0.26268715 6.3845406 -2.47151 33.420555 8.366242 -11.492623 -0.85150766 9.60824 13.641921 8.654391 -2.7280657 -3.7479196 1.8112841 12.680931 13.07849 -2.9099698 -0.79655457 -13.672088 2.506515 -11.8530035 -0.54112345 0.7833087 -5.5562134 4.5423055 -9.978343 3.5980017 -1.7908063 7.237757 6.4749513 2.59416 8.333598 1.3906658 8.710759 1.6800828 1.0755742 2.2909007 2.3216934 2.4755661 -0.87251014 6.6466875 15.423355 6.629505 -0.7406133 -3.973679 0.9307989 -0.12691474 9.631726 2.8661907 -2.5883925 -9.815219 -4.7480407 -6.842365 9.293839 -1.417268 1.2834573 5.0245347 -8.380707 -3.0995781 -3.2961931 0.7515592 11.088757 -4.1770487 -12.4193945 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.951567 4.4055433 3.213666 -4.0082607 0.6980285 13.389868 -0.7427129 -15.791159 -7.26673 -5.493869 -2.839962 -2.110653 -1.2566277 10.519646 3.674815 1.850307 -8.261328 -2.4552393 -3.6316423 3.915678 3.8083992 -8.623289 7.648544 9.128889 10.597987 -0.2289367 -17.344364 -8.135872 5.610282 -10.033368 -6.2744293 3.0227146 -0.4648986 2.0203261 -4.477711 8.769501 5.059352 10.8130455 -1.006665 1.2385703 0.2820777 0.30472773 0.34350494 17.867342 16.917974 -1.165194 -7.872504 7.916541 7.2979765 1.2602175 -4.6192713 2.0765831 0.21800804 11.184883 -10.191344 -7.7313104 -6.05657 14.5208025 4.803972 3.2838004 -6.4846163 20.266369 -1.693293 4.509104 -16.371937 -2.1492662 -5.132756 8.917708 4.057968	Beta-L-Rhap-(1->4)-beta-D-Glcp-(1->4)-beta-D-Galp is a trisaccharide composed of a beta-L-rhamnosyl residue linked (1->4) to a beta-D-glucosyl residue which is in turn linked (1->4) to beta-D-galactose.
2478	-1.8170055 -0.6566571 -1.667789 -0.71638995 1.4403411 -4.897227 -0.7131116 2.3245234 1.2023618 1.1566973 4.17441 -4.2632384 -2.2893941 1.8237671 2.1830902 -3.8252053 -1.4955839 -0.3568157 -7.433994 2.791835 -5.3696055 -2.2393854 -0.8768783 -3.4929714 -1.109099 -0.62551486 -0.66821826 4.786205 -5.4173098 -1.6191144 -0.8738818 -1.5924611 -1.419553 5.296569 2.287438 3.300175 -3.1790628 7.101095 -2.2099123 -1.9135201 -0.56289047 -0.36801708 0.7117969 1.0589983 -4.7156696 -0.9884205 3.2380095 -1.5004766 -1.1702722 5.947486 2.2646081 1.4060837 4.4767756 2.4008217 -0.06966374 0.49286702 -3.2300298 0.96430826 -1.6942642 -3.4165797 1.3735523 -2.04039 0.18139511 2.1633408 -3.4801521 0.92812335 1.9805281 -0.47347856 2.2132413 0.9375521 1.8054717 -2.3822174 -1.2411833 1.1931064 -2.4629488 -2.3818882 -5.0055428 5.8828225 3.686202 5.793272 -0.38276112 -1.3978156 -1.6322671 2.871545 -0.3093163 -1.4127617 -2.6585002 2.9141517 6.9634695 -0.599785 -0.864346 0.65071917 -1.669682 1.3833869 -1.3956875 0.34311342 5.5065126 -3.6026704 0.7021268 4.151893 -1.9572942 1.9362811 -3.8953724 2.4930022 -1.9228108 1.5242794 -0.3981127 -3.4792159 0.6022101 4.0139933 -8.487191 1.8120579 -0.8861041 -1.2051988 1.9529548 1.7225994 1.1007763 3.0020218 -1.0613731 7.4118013 5.4554224 0.77467483 -4.276861 -3.9289634 3.5962188 -5.96585 8.188403 0.73581076 -0.35155928 3.6175668 5.3069205 -3.8165665 -1.3700461 5.269435 1.8025062 -0.12960252 4.4721694 -0.45994127 3.9713721 2.8830323 -4.7107787 0.38556486 -1.1835598 -0.6376839 7.6464443 -3.0710764 -3.9603038 6.2159185 -2.2455354 -1.3307296 3.6659455 -2.1900551 2.7551708 -1.4383008 -0.41160488 2.0380652 2.4047186 1.2531197 5.207767 0.7065569 -3.5592356 -0.7259505 -5.6582413 1.124323 3.1270168 -1.8730106 3.8147874 3.4751313 -4.9087234 0.536111 5.9764566 4.591601 2.1307988 -0.5589302 -1.6351519 -0.31604776 7.4094257 4.576946 -3.2158394 -4.9329386 -0.6728654 5.7512894 -2.5241318 -0.11605182 2.0344105 4.6759024 -0.43442547 1.661371 2.3657176 2.1753564 3.854391 5.528222 2.1034613 2.438861 0.19132128 -3.5696225 2.1351473 2.5334575 0.52190584 0.1670202 -4.89444 -4.722941 4.218394 5.2379804 2.455686 1.6474335 -1.0254121 0.3392006 0.18852136 3.6484125 -4.932227 -1.7253678 -1.1306502 -1.8988142 0.72311574 1.8293294 -0.7144599 -0.7259121 -1.1340668 -0.7373432 -3.1923656 0.48674625 -5.6489854 0.91020536 -3.5833247 -2.9951532 -1.4381926 1.9887333 1.2308325 3.444577 -0.10639223 6.0665717 -0.98654383 -0.45103812 -0.18228637 1.041214 4.761242 0.90660584 -5.6876345 -0.5108752 0.8664153 -1.3559133 1.0453303 -1.4816964 -0.8731222 1.5304463 5.6544533 -2.8160849 -2.8941214 -0.14505069 -0.20654356 1.4091438 3.5809577 0.51715404 -3.608891 -0.8367319 0.80387115 -3.4356704 -0.45008898 -1.6488276 2.0930295 -2.6388366 1.537929 -0.8746768 2.9965637 -3.4201555 0.3084754 1.424644 0.930427 1.3711174 -0.049525164 -3.951241 0.7949537 4.1946416 6.055347 1.5515795 -1.2523463 -2.415688 4.5054693 -1.9487679 -4.414197 -2.663456 -2.5158458 2.975883 7.1436405 -2.9741106 3.2527227 -0.15819022 5.6875224 2.501712 6.074366 -2.570118 4.4429235 -2.4084263 1.1097624 -3.4859972 -1.8308643 0.8580831 3.9656372 2.5643578	Busulfan is a methanesulfonate ester that is butane-1,4-diol in which the hydrogens of the hydroxy groups are replaced by methanesulfonyl groups. An alkylating antineoplastic agent, it is used for the treatment of chronic myeloid leukemia (although it has been largely replaced by newer drugs). It is also used as an insect sterilant. It has a role as an insect sterilant, an antineoplastic agent, a teratogenic agent, a carcinogenic agent and an alkylating agent. It derives from a butane-1,4-diol.
6971051	0.7864329 1.9552927 1.7113501 -2.883082 -2.1492221 -4.7898445 -1.1641451 1.0313377 -0.09803245 1.6434455 3.8271487 -1.592041 0.15496306 -1.7377214 -1.485812 -1.510438 -2.038464 0.30078793 -2.7335298 -0.03174451 -2.9495208 -3.0458913 -2.641718 -2.7904894 -0.9666942 0.24026588 1.1930526 1.7156234 -0.31720033 -2.835379 -0.19924785 -3.810338 -1.0201055 1.509965 2.351597 0.9714501 -0.38546804 2.1253524 1.616422 2.5933003 -1.3463188 -0.7575824 -0.41187975 -1.5370619 -1.4653723 0.84471816 0.15708871 1.3887827 -1.4533186 2.4731922 4.775401 -0.20656773 1.6094491 2.017231 2.288559 -0.7401096 1.3955637 -0.6959482 -1.5699489 0.029304013 0.2065887 -0.9676022 0.87040544 1.979825 -2.2993906 2.0669355 2.3324854 -1.2619263 1.9863473 0.39782822 0.74146366 1.9743555 -2.7579827 -0.57652175 -2.5022752 -0.32864657 -3.5841777 0.3723709 -0.049006328 2.8027568 -2.529278 -2.2497442 -0.8047012 1.6624115 1.6557093 -2.0486655 1.1751521 3.0134234 1.1323807 1.136034 -0.65062857 0.7330257 -0.75178564 0.98827404 -2.5512435 1.0080093 1.940193 -0.38008898 -0.5190618 -0.7993949 1.7509085 -0.24772105 -1.8390744 -1.6520157 -2.0286787 -1.1354113 -0.3875499 -2.1226666 -0.49450535 1.5460393 -0.5508533 -2.0744872 -2.3002172 0.48407966 2.9277022 -0.3288864 0.5647921 0.8658974 2.4552896 1.1968879 2.175044 -0.67489135 -1.5350626 -1.4147072 0.3123582 -3.5056493 3.5693583 4.536961 0.73344207 1.0673922 2.760282 0.38290253 -3.2615652 2.0301201 2.3846333 1.3654528 0.50028867 0.09452599 5.519367 0.5990735 -0.8732251 -1.0371828 0.10485229 3.1156023 4.2309175 -4.5596776 0.62603843 2.796503 -1.0980911 0.46092016 -0.097937554 1.8044031 -3.7700458 -0.58089554 1.5038445 0.3537114 3.1398294 1.9977146 3.074999 -0.5636035 -4.418308 1.345594 -0.3788993 -3.5081692 0.79708254 -3.59088 3.7683296 1.9337186 -4.479832 2.668394 1.5940168 3.4323568 0.51432973 0.042162433 0.16870208 -1.3106871 4.45122 3.0796123 -1.4579082 -4.395425 2.504739 0.70784694 -3.0236113 0.78001 0.35009646 -0.4684567 -2.1293488 1.4116552 0.9081362 1.8705107 2.795142 4.799562 0.76113737 -0.88599193 -2.0417104 0.19996347 1.3514825 1.5607061 0.8195297 0.4232429 -3.6257985 0.057648398 0.38516116 2.7748506 -0.51637584 -0.27992958 1.9046941 0.8812629 1.2157468 2.2165003 -0.93750745 -1.2430742 -0.3882127 -0.97226423 0.8788973 1.3055378 -2.0726318 -1.0290679 2.5128052 1.3719784 0.44031098 2.6749175 -2.133558 1.476453 -4.0818977 -0.13973382 -0.82730484 0.73764753 -2.3613884 2.3820343 0.11874947 2.95271 -2.003154 -1.6928166 2.2202573 0.009143963 2.511931 -0.6889788 -1.0886303 -0.038004458 2.210325 1.4164872 -0.6039558 -1.2109509 0.99808806 -1.84881 -0.7654912 2.1002471 -2.112981 1.3499191 2.2895286 1.3619281 -0.1601913 1.2634636 -0.6580247 -0.18881635 1.2726475 -3.7491229 1.8639197 -0.056112677 1.1374614 -1.6397756 1.0045692 -1.3325896 0.30952978 1.1945876 0.48781922 0.8026149 3.5114603 -1.3540255 -1.1799212 0.24136391 2.005606 3.2155516 3.244073 0.37593293 0.44869614 -0.89859414 -1.1187888 -0.47313926 -1.7257369 -0.2185148 -2.2888007 -0.5232658 3.1329894 -0.2634929 0.43428397 -0.20647821 2.1147528 0.5341767 5.8479176 1.04071 2.9757557 -2.538979 0.36204785 -3.501197 -1.2126576 -0.46063438 2.9663358 1.4932553	O-acetyl-L-serine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of O-acetyl-L-serine; major species at pH 7.3. It is a tautomer of an O-acetyl-L-serine.
53477613	-0.9219853 22.500826 3.9994571 -37.665062 0.53478545 -44.453392 -7.4470897 18.019156 -14.034642 7.084169 15.836013 -32.492912 -3.1832242 -12.00616 -6.63677 -20.949026 2.466136 -5.1957283 -38.38707 22.550089 -33.948624 -28.368279 -20.410856 -35.930576 -16.862131 15.403208 22.63368 22.36722 -16.248734 -31.39876 2.3006973 -17.201086 2.3002343 32.7708 21.409548 18.695229 -5.319635 26.958244 1.4212505 37.047684 -19.043175 -4.710691 -5.1074634 -3.3591151 -41.906326 -2.8215828 -0.31898242 13.123792 -12.404886 35.807934 26.870867 10.859967 8.341658 18.550413 25.638874 -5.287198 18.466541 8.967122 -5.880997 -12.668658 -0.028067462 -20.802137 27.838865 21.894014 -20.005806 16.005888 19.752851 11.111489 1.9758579 2.2676005 2.8956234 26.033398 -33.614933 6.1130085 -16.144234 -5.420118 -24.709105 7.149403 5.7822113 27.891495 -37.53141 -24.625444 -14.631984 27.559536 23.506586 -18.874151 7.09159 18.681707 34.437828 -4.1955924 -3.3770962 1.3672745 -5.0325365 21.44182 -3.8408134 4.9021544 5.195568 -3.0444279 -16.089933 9.935874 15.051635 8.145127 -26.205631 -17.84375 3.1937132 -8.287527 -14.0739 -2.1945996 -2.9209032 30.86139 -28.465948 -13.863701 -23.829144 6.5975213 17.087288 -17.579027 4.6964626 23.301136 13.505649 30.276966 19.692776 -0.09674306 -26.071224 -3.2028327 20.360989 -41.149975 47.047256 44.997692 -9.119007 17.424572 42.93826 3.9674819 -30.676462 35.819725 36.276054 -8.081597 -7.1168227 -4.5539393 57.70047 5.243155 -9.752134 -12.381255 12.034844 29.992386 45.061882 -47.699955 -12.519877 31.13781 -34.29369 2.8407536 17.2027 -2.4604576 -24.291473 13.181996 -6.4718137 1.3865137 38.238476 22.901798 40.521168 -18.364796 -49.69856 0.31234077 -22.705122 -28.551548 13.288167 -28.150078 57.27478 20.400862 -26.47607 2.3235598 -8.2932005 24.156044 14.025449 3.8592374 -3.0168006 -16.230492 50.189594 43.555283 -47.69656 -50.35238 23.275597 -4.943238 -25.034138 18.118822 27.83128 14.192387 -8.901522 2.6519248 15.079575 26.771257 34.95503 29.461588 7.2151785 -17.369389 -14.138439 6.1688933 15.822297 17.570549 9.24036 -5.135755 -18.128157 -16.481216 13.36475 28.299076 -1.5036792 -12.117681 18.105433 16.600557 17.034698 23.849373 7.535937 1.8842137 0.83826625 -10.851866 10.425641 17.549603 -33.415478 -5.5094204 17.281134 -0.90629387 4.144487 11.117233 -21.697908 14.620878 -41.95403 0.1464746 -12.89101 12.632881 -26.863628 21.592281 -1.1834458 8.305077 -31.795717 -14.870735 12.632803 13.382557 27.07002 0.0067944657 -10.204015 1.978827 11.109156 0.9838896 -5.598694 -5.1999073 13.549753 -15.345828 -1.1611036 -8.294903 -22.931698 11.640418 36.907555 14.80792 -3.2458413 16.075994 -10.44176 5.099233 33.04975 -21.5855 3.644065 -7.8063793 3.1576948 -28.816877 -6.4212856 1.3714337 8.291446 1.4437268 14.100239 15.791084 32.359573 -15.997665 -10.34523 1.0610075 14.048443 18.509317 39.3787 1.3273876 -8.623716 -3.21702 -7.6992707 -2.924481 -24.018482 -0.77409023 -1.0431427 9.024883 34.002045 -4.4724455 -0.23973915 1.3944137 22.729269 -7.692404 43.781002 -8.951552 33.334717 -14.580948 -5.154009 -40.649902 6.8637347 -0.81824744 21.657015 18.686266	Ile-AlaPsi(CH2CH2)Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi(CH2CH2)Gly tripeptoid unit attached to the amino terminus.
91862198	-0.5293547 5.3677883 0.9400759 -0.5123856 -1.3757274 -15.0821495 0.9418475 -0.65481406 9.140182 3.145271 -1.5619234 -3.5381117 -7.218968 5.4654956 2.88319 0.37946922 4.591459 -5.378745 -16.423563 8.157991 -4.4388084 -10.724598 -7.524134 -3.9675875 -6.741 1.9972501 1.0713148 4.990404 1.4619563 -2.479799 2.0192163 -0.3641596 3.5666828 7.393691 12.673826 0.17371392 -3.145343 6.0673094 0.81767607 0.60187197 -9.871814 3.2431905 -0.68941164 1.1125102 -1.7295253 -0.10145482 0.27445617 3.6693802 -2.7922645 14.663647 5.082471 -2.5662878 6.4394813 0.85934377 10.108514 2.0617087 -3.2190053 7.5696483 -2.4297502 -0.79849637 3.7551136 -6.228129 0.17040122 5.1658273 -5.114735 -0.84574604 3.3531256 4.3684506 -0.5749119 -6.140658 0.789671 3.484827 -6.557401 2.5632145 1.1612164 -6.059474 -12.199218 8.7796755 0.97852147 2.2616944 -6.368227 -6.801848 -3.1196573 2.659204 3.3750029 -2.7101045 4.9108653 1.5447104 5.10514 -2.6039395 -0.44149238 -1.9213581 -1.593389 2.474497 -2.3403215 -3.050096 5.45435 1.1874871 -0.2678175 -3.9971547 6.3733172 -2.0510168 -9.724338 -0.9054221 9.015801 3.2505162 -2.18042 0.58451563 0.38209215 2.470658 -5.2941623 3.7464817 3.8006876 -1.2207685 11.0276985 -7.7924056 -2.8158011 4.87901 8.300304 5.483445 6.198754 1.8132335 -7.7899323 -4.64043 4.4134903 -13.301051 10.692429 6.5829473 -10.800099 4.9475 -1.3252077 2.9904647 -8.690701 9.681907 15.860826 3.6090472 4.673255 -2.2937107 10.653838 9.705605 -4.568621 -0.1653955 2.9797964 2.6159034 13.947544 -4.889644 -6.095784 10.387038 -8.1891575 1.4760797 6.217861 2.292448 -5.2927804 1.6041522 0.43583435 4.5555344 14.1947775 5.4859476 12.492667 -4.063573 -13.703244 0.59683913 -5.093798 -0.13673508 2.306878 -2.4264781 20.906246 5.648106 -7.907027 -2.1569605 5.864571 7.9069257 5.879577 -1.2758981 -2.0250192 1.2892405 8.295059 8.167859 -3.1162064 0.6466794 -7.445503 0.71331394 -9.553087 -0.109799474 1.1964867 -2.1832497 3.4255402 -6.9151387 1.9418011 -1.2629675 5.7773504 3.7056804 3.0276508 4.6295056 0.08230387 5.524925 2.7070193 1.5312984 1.4630591 0.4688027 0.35569057 0.202138 4.1198626 9.992212 3.6601 0.16772291 -0.33543158 0.7867952 0.55268455 6.0591083 2.0507038 -1.4550248 -5.8633933 -2.187304 -2.1601548 6.0909243 -0.80457056 -1.0233339 2.6268814 -4.8303742 -1.1859899 -2.767357 -1.6991795 6.984845 -2.374809 -7.6000104 -6.1431828 2.5727673 3.069112 1.1875917 1.5053302 2.1988382 1.9934742 2.8389456 -1.9871778 1.3426565 7.104003 0.24575666 -8.663039 -4.2790937 -3.7516766 -2.2010462 -2.7123787 1.0933605 5.862069 0.83058006 1.5860108 -3.663764 -2.3687568 -3.1737654 3.252181 2.1201637 -5.9123564 5.2168436 4.5835047 6.756906 1.2860494 -10.95901 -3.8033438 3.783656 -6.159995 -3.671774 1.630732 0.44299573 -0.029674768 -2.8461628 5.18236 2.472089 6.545461 0.13314939 0.6151856 0.71496964 0.7292443 1.2578926 10.971013 9.538638 -0.5844896 -4.9287834 2.8960156 4.6122947 0.2835483 -2.984423 2.3787353 0.25530228 5.9006433 -7.275719 -5.151635 -3.873737 8.173133 2.7592142 2.9341178 -5.993045 12.996153 -1.3626726 1.3919206 -11.56424 -0.888964 -4.8293085 6.041356 2.4962223	Beta-D-Xylp-(1->2)-D-GlcpA is a glycosylglucopyranuronic acid consisting of beta-D-xylopyranose and D-glucopyranuronic acid residues joined in sequence by a (1->2) glycosidic bond. It derives from a D-glucopyranuronic acid and a beta-D-xylose.
122164841	-2.5305321 1.2502979 -0.70142484 -1.0218369 0.8476907 -6.2333083 -3.4164772 0.7657683 -0.42710423 1.173263 6.0883102 -4.3661475 -0.44025958 6.781965 4.936316 -2.0771506 0.5816551 -0.208105 -8.167901 4.921521 -3.4923627 -2.2352626 0.50550354 -3.7247267 -0.3685732 -1.8809481 -0.7469132 5.0333343 -3.1970968 -0.4386605 -0.74918664 -1.6113544 1.2630041 3.2802076 0.46157268 2.8648167 -0.2502639 2.2712262 -0.3011913 -2.2206662 -0.4362645 1.8881173 0.4674465 -1.364712 -0.255834 -2.9016552 5.4687047 -3.9859316 -0.23481195 4.2347674 4.034728 -0.012289524 3.512053 3.1834855 -1.6386259 1.8218734 -4.287959 -1.554774 -3.6154304 -1.6123155 -0.80045736 -0.6420672 -2.2331145 1.1081916 -1.7999172 -0.7662083 0.7456277 -0.018731043 0.516274 2.3227134 1.7662433 -0.84825575 0.0019533187 1.0018371 -2.2793694 -2.8489933 -5.714824 6.746706 4.953792 5.5524282 0.749138 -3.2498608 -0.97698003 -0.39039955 -0.2694977 -1.3503178 -2.5343332 -0.7379328 6.3309717 -0.28124988 -1.2384293 -2.839595 -0.9536677 1.2910627 1.2816991 1.7305214 3.9416924 -1.1207609 -2.2201047 0.78549445 -1.7632707 -2.6002767 -4.7364545 -0.87479424 1.4381435 1.6453881 -0.83280766 -5.3960624 2.188837 0.0611896 -5.2661905 -1.5471832 -1.8198724 -1.2299713 4.3778553 -0.69722015 1.7849761 0.029397018 -0.3264815 4.347393 3.7253718 0.022694882 -3.8219485 -2.8792317 5.0352907 -4.6640096 4.208593 1.307862 -1.7239944 1.2890731 2.097043 -0.48369503 -3.737113 1.6777593 3.7302568 2.6487296 1.8408973 -2.8392808 1.5397267 3.4848042 -3.5592053 -0.27059993 -1.7888274 1.0029268 7.7295628 -3.1729288 -1.3352805 1.5113577 -1.7583857 0.6502384 5.3041825 -2.8753333 -4.900881 -0.21153277 -0.9170942 2.7177007 2.9874182 -0.7846692 1.0555931 -2.9518504 -2.522179 0.40812314 -2.646541 0.62634903 4.5902452 -2.7195027 5.930649 2.8482618 -3.1425152 -2.0455012 3.1147187 1.4153746 3.8260078 -1.0384818 1.4810647 -0.8269881 4.1805983 2.9744046 -2.653846 -0.34146512 2.5538533 2.6596978 -4.2079334 -1.127785 2.1926985 -0.18190695 -2.945274 2.037207 0.25844008 1.5606996 2.9058802 0.9268055 1.9049971 0.42902258 -3.5926175 -1.7138903 3.079197 -1.3374388 -0.82110685 -1.1752799 -0.5355501 -6.1751013 3.7934802 3.5286963 1.1621976 0.64994735 -1.2403367 0.06769551 3.1821094 3.7310479 -3.1494722 2.2013373 -1.3401566 0.14085631 2.4739652 0.15526545 -0.96267647 1.1347922 -1.0110177 -1.6055427 0.6954272 -4.0523396 -3.908725 0.25228494 -3.5200787 -2.7275908 4.24423 0.73008424 1.2636422 -1.1820601 1.6791492 6.8044496 0.66421366 -0.33475238 -0.9403752 -0.09330516 -0.22509181 0.17247647 -1.9957892 -1.5643477 0.68719625 -2.575184 -1.0363822 -1.204457 0.5388249 -0.051753953 3.6461415 -1.6510811 -1.6588988 0.9295651 -1.3546734 3.769528 3.3867292 -0.4799889 -3.6272905 -0.91061586 0.24441002 -4.449583 1.0431427 -2.2522452 -0.3661384 -2.7908018 -1.2202592 2.134392 -2.4819686 -1.9704319 -1.9410522 2.4986124 -0.0065936744 4.1419244 2.0750115 -2.6706316 0.8241214 7.1310744 6.938982 -1.5594051 3.5159736 1.5072292 3.3265057 -1.6657879 -5.956305 -4.4334936 -5.5696025 4.721535 5.8713593 -3.9534843 4.8946314 -0.67706025 4.834527 0.6246494 3.680201 -0.15449129 5.350394 -1.8611296 1.1856686 -2.1246488 -0.77356607 -0.8018464 3.123105 3.1426592	2-methoxyresorcinol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of 2-methoxyresorcinol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a conjugate base of a 2-methoxyresorcinol sulfate.
45266510	-7.6197124 47.606983 21.661 -10.381001 2.7807 -111.76769 10.006297 6.068703 63.159702 29.190046 3.384482 -34.646976 -46.584175 44.61645 32.231018 -23.940483 32.09314 -41.972782 -142.49432 58.663105 -33.230137 -81.98278 -65.50087 -36.82832 -58.45941 12.454605 13.650974 50.860935 1.6854755 -36.352757 9.235063 -7.402754 17.943514 50.217785 105.33177 3.1141965 -25.168804 61.182346 9.556582 -2.746591 -56.34669 16.740051 -14.040007 -3.674232 -27.581963 5.202056 -3.9402933 38.069782 -4.9255395 114.95203 47.795303 -21.325302 60.23834 15.503174 88.085655 -4.027193 -23.676365 44.837063 -24.70209 -20.439875 25.01082 -48.07725 6.5711403 45.52856 -33.7956 1.4241323 23.69971 16.656935 5.324708 -41.291363 8.187459 30.575186 -63.84254 31.023531 -0.18567976 -30.99789 -97.021255 68.077866 -3.7060966 9.503522 -52.132824 -37.225544 -28.921322 17.783 28.103304 -10.174181 54.458035 13.942743 51.01597 -24.310154 -7.0509787 -0.5057304 8.580823 13.572525 -10.028845 -28.953299 52.843895 14.962918 8.287656 -18.93701 56.281548 0.37442568 -80.24726 -7.116377 41.080273 28.502558 -2.5797694 6.156628 16.806911 32.880066 -43.83803 34.872456 10.95949 -12.930384 77.38151 -52.473995 -30.084442 27.452778 63.022343 54.208267 63.615223 21.469393 -62.220287 -12.635589 33.91728 -123.700584 95.84942 53.21621 -68.12494 52.32122 8.239039 16.434643 -72.48568 91.861916 125.63298 23.209702 32.781105 -12.3373575 97.61021 80.77471 -53.15827 0.6696445 18.352434 29.867487 126.76844 -63.102894 -44.11049 93.17982 -83.334785 17.245623 47.69093 22.277878 -68.03839 25.173412 0.4597186 35.421505 104.140724 70.21994 120.23148 -28.567062 -109.22591 10.003939 -52.240906 -11.82343 35.5732 -15.886843 155.61285 48.756733 -63.31373 1.5878143 48.589203 71.86974 42.926052 -13.373175 -23.911062 -0.5448859 82.66514 72.386284 -20.026306 -16.214458 -58.20044 14.33211 -59.3123 -0.9191179 17.943336 -15.440446 16.468706 -44.86389 18.559353 -4.415988 35.27501 45.224545 15.80994 30.98863 4.4672604 43.23599 15.251479 4.475412 10.128572 17.165865 1.3057437 -7.37002 37.35183 78.756905 31.784584 -7.8200364 -14.609468 -0.7120685 1.1073626 48.865063 5.44472 -12.067477 -44.477478 -31.9288 -26.849726 42.049706 -8.882085 3.6247668 38.243473 -36.307846 -17.303284 -1.8272194 -7.720873 54.60526 -35.266727 -48.886467 -58.297813 17.471167 26.491215 27.46477 3.5927951 18.39287 11.933782 2.2621198 -9.361254 7.1059465 69.41551 -10.773177 -78.98746 -41.018517 -19.375156 -5.244619 -0.7306749 -16.731285 47.07514 17.132763 5.01006 -41.10052 -15.508134 -2.7445588 20.64155 16.489573 -31.120346 30.615757 38.966167 44.86743 2.7784398 -88.307625 -40.168552 18.399433 -41.58097 -43.505695 10.676832 -6.769252 16.8768 -18.19754 43.328148 29.785133 54.414333 -13.934821 0.2326086 3.0968647 10.736702 1.4163806 87.04347 85.61952 -8.335456 -40.128246 42.796776 33.315845 -1.1546855 -11.605839 -0.5080116 -2.3651128 60.093975 -50.61943 -32.542732 -27.130997 74.328705 23.998953 30.779358 -26.534193 97.217804 -6.8918686 25.80776 -82.318886 -13.254148 -14.784112 46.775192 24.304882	Glycan G10599 is a dolichyl diphosphooligosaccharide compound consisting of a branched tridecasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite.
9940690	4.9228034 15.840041 8.361553 -7.002978 -6.237239 -35.15114 -7.0624256 -0.26765013 8.767688 14.124098 12.697388 -11.496996 -1.6894981 12.054159 10.833462 -10.381499 15.058806 -9.816116 -42.837578 16.784441 -4.7709737 -23.93823 -16.59058 -14.628311 -22.373379 1.5016901 13.379772 23.725399 -1.9512573 -15.493921 -1.48639 -1.6824334 1.1590718 15.233821 36.070057 4.594453 -1.1148497 12.467321 9.098026 2.138426 -9.500371 5.453209 -1.4581075 -0.54041076 -5.2375846 3.886897 -3.0552678 6.926777 -1.5771834 23.425493 17.598095 -1.8633808 11.160118 3.9877183 19.526691 0.7009609 -10.346014 12.083252 -1.2191596 -6.7271466 9.093904 -10.668531 -1.4191103 14.321838 -11.048048 5.0878983 7.7782326 4.4999237 6.3044996 -16.870052 10.916059 8.563192 -23.56689 5.713781 -4.0465174 -8.266762 -32.562862 21.663307 0.71480256 9.398221 -14.820968 -8.8077345 -6.6994715 14.501133 6.854932 -5.148679 4.9352922 -1.9087276 14.774792 -5.8771157 -0.2456064 0.20473988 5.9232874 7.7006445 -3.3295655 -7.1639 13.776189 2.6002045 -3.6978498 -5.7857237 17.534294 -3.6969273 -21.997484 -3.0319192 7.7639885 11.462933 -2.4431272 0.50233763 5.437345 7.8169417 -8.17423 8.79157 -4.9091506 -11.06602 17.318 -15.319461 -11.021442 15.339498 18.169767 18.694307 19.13475 -0.37083983 -3.3381991 -4.279568 10.222641 -35.772835 27.263817 14.758344 -17.812529 16.820133 2.0676372 2.8011642 -23.241402 24.413149 33.543655 2.305492 5.910117 -5.0659823 31.833164 24.915043 -10.887326 1.0657092 6.459945 9.15587 34.557137 -27.920946 -16.320627 23.657152 -20.09986 -0.3806365 5.7327886 4.0665517 -20.436651 10.176875 7.1879807 3.4441721 18.196777 19.692995 35.134014 -9.96305 -32.184727 10.520992 -5.3045154 -7.5426188 10.707478 -1.8931253 38.805058 21.149849 -18.843529 0.29470095 8.916008 27.336985 7.9077497 3.971801 -8.786111 3.6616614 24.191065 20.575846 -4.117782 -3.2016835 -9.888466 1.3447683 -22.776634 -2.0872192 2.3331256 -4.8317018 -6.2770677 -9.880468 0.8509081 -1.5075202 13.779585 15.364885 8.538473 3.9459732 8.425936 16.714157 15.362482 -2.2944627 9.027004 7.9171133 4.0337505 1.7431232 7.19925 18.802721 3.127547 -5.536682 1.3437161 -4.523424 7.2326474 8.059897 2.4814248 0.4661399 -4.5892105 -9.861587 -0.88368744 8.128753 -0.6501528 -3.9712205 11.136452 -6.1495175 -1.7567555 7.0164075 -7.273511 13.633992 -10.593578 -4.893394 -16.099173 5.2735267 8.203054 11.791018 3.523381 7.3103547 4.2613306 -1.3765584 -2.024917 -1.5122226 12.661553 -8.309779 -23.768972 -17.341488 -9.580149 -0.65009516 -2.1397164 -7.121544 8.345475 9.285623 -4.0414686 -7.382755 -7.9859304 2.3042011 6.891268 7.889888 -8.164267 7.350545 9.934444 8.636717 3.0734873 -17.00152 -11.630978 1.4384048 -8.973518 -13.031631 -1.177069 -4.2049336 -1.1414033 1.8541336 18.105124 8.347493 15.483369 -4.679623 -3.9416926 -3.4809723 3.436447 6.048822 13.141007 22.645147 -2.6579714 -1.3459914 11.532652 6.5187554 -10.549752 8.606323 -2.7120268 -1.228323 12.366784 -7.5481744 -7.242989 -5.351245 18.889746 11.955127 11.313777 -2.4283211 21.728516 0.10926843 2.2789896 -19.564291 -2.523851 -1.1536558 14.6691 8.749754	Beta-D-gentiobiosyl beta-D-glucosyl crocetin is a diester resulting from the formal condensation of the carboxylic acid group of beta-D-gentiobiosyl crocetin with the anomeric hydroxy group of beta-D-glucopyranose. It is a beta-D-glucoside and a diester.
19734156	0.8827757 2.0500898 0.6216514 -3.2699895 -0.7889508 -3.2135627 -0.94020003 3.7475364 -2.8728354 2.9687757 2.953266 -3.4098358 0.79520684 -1.256824 -1.3583549 -3.2845626 0.43666363 2.6672242 -4.6130023 -0.09906049 -3.1624699 -2.5307148 -1.4508631 -6.076723 -1.5843081 3.9906547 1.3153892 5.013662 -2.4187567 -3.542491 -1.2249322 -3.7323816 0.23130679 3.6692924 4.1956205 3.5279403 -1.4535441 6.7973337 -0.9333636 5.0031953 -1.2981458 -4.7979493 0.35578784 -0.636087 -5.1967597 1.624665 -0.4732934 0.82017887 -1.5979835 2.4068797 4.1960855 1.3496037 3.9409559 3.167282 2.435886 -2.5600808 0.20027171 -1.6130445 -0.11987594 -1.0080154 -0.24236885 -4.097247 -0.0526589 5.002558 1.5632839 0.7642482 0.45117873 -0.23363143 3.004108 -2.6281896 1.2789115 0.5574591 -2.6310978 1.8830233 -2.10687 -0.23548311 -1.0585798 1.7597327 0.5747251 1.3013988 -3.486801 -2.7994273 0.072339356 2.6729426 0.7975093 -0.3262708 0.45354944 2.1999364 3.4401126 -2.2360268 0.40977436 4.352017 2.652376 0.03806167 -0.8483799 -0.7426503 0.8681399 -0.6843146 1.8318582 2.033312 2.6388943 1.495335 -2.8634083 -1.3935055 -4.880988 2.060712 0.40286016 -0.33798984 2.607816 3.4349859 -2.9454057 1.9788373 -4.9587426 -0.5749905 0.33757788 -0.27918273 0.4480495 1.371011 2.4231274 4.854041 6.0143976 1.189032 -2.5200284 -1.0357052 1.2558672 -7.159236 3.684072 5.0150113 0.08802068 2.2720957 5.648171 -3.5110762 -2.2344503 1.4033735 2.7921796 -1.0599872 2.6165366 0.36851063 7.6610737 0.31221083 -2.5930345 0.54128695 0.43642545 3.9300425 5.0858035 -6.961643 -1.9977574 5.1398873 -3.8662488 0.3078999 1.455465 -0.16478468 -4.6860538 0.092375875 -1.6216283 1.4194692 3.6462138 3.886376 6.9203877 -0.4380848 -6.4277344 2.812819 -2.0068157 -3.9422014 3.5506244 -1.241038 1.9919581 4.757595 -2.981015 3.1833181 1.5170152 3.7559414 -0.3730871 0.51269495 -0.8697497 -0.8927294 6.0619416 2.1601427 -4.486538 -6.2178683 2.0388153 0.26392287 -2.5961413 1.064422 3.2641659 1.3544241 -2.1032438 0.76479304 2.2041955 4.0589375 2.543504 6.7722325 -0.8107544 -0.26098377 -2.036408 1.4766328 1.4176168 3.579386 2.3587258 0.20749828 -4.9238343 -0.7139727 2.370875 2.6030452 0.44058526 -3.2102816 0.9598279 1.1416383 1.138084 0.80038875 -2.1654096 0.3740235 2.4478304 -5.023069 1.4311244 -2.7335672 -3.4529052 -1.9567496 3.9836712 -1.3825607 -1.5442429 3.466185 -3.3021479 2.9960752 -8.122492 1.1465513 -1.5162896 0.34586465 -4.069273 2.8653388 -0.6127348 0.5889499 -3.0871544 -1.9400471 0.99610955 0.23259354 5.55046 -1.4647535 -1.5911369 0.18568128 -0.26404798 -1.2139614 0.7359626 -1.683894 1.5937837 0.86373776 0.6234762 0.35837224 -2.3283088 3.8148007 4.0315433 -0.30605587 -0.6854581 1.9522543 0.55881447 -1.6227874 4.155086 -3.9116142 -2.5827188 -2.318961 1.3420266 -3.668382 -0.111767165 -2.409649 1.2647815 0.8662357 0.96467733 -2.8683667 4.2272773 -1.5788946 -3.4774072 -1.0238731 2.2654195 2.5087843 0.30826235 4.806709 -0.3912224 -1.6411144 1.9172251 -2.5580895 -4.0698633 -0.10463245 -2.1447406 -2.131039 4.519478 1.2010367 0.8310912 -0.7539731 3.6977358 3.0531886 5.13988 1.1608928 2.6568444 -0.16489707 0.71446097 -2.5005243 2.2259183 0.038643043 3.3928874 2.2760086	10-oxocaprate is the conjugate base of 10-oxocapric acid. It is an aldehydic acid anion and an omega-oxo fatty acid anion. It is a conjugate base of a 10-oxocapric acid.
14431937	-1.3310907 2.5573792 0.3019052 -0.50463086 -1.6169279 -7.9359317 -0.59899735 -2.4357429 5.442629 1.9151161 1.6466517 -1.055116 -2.5707848 6.360523 3.1181495 -0.2439108 3.4945266 -3.331759 -11.328911 5.5894766 -1.7260606 -6.4775944 -3.3529618 -1.2734464 -5.3643107 -1.1727117 -0.2775917 6.189115 0.40647742 -2.9323359 2.3740427 -1.2701845 -0.20847097 4.7381663 7.7853065 -0.48696703 -2.8942308 5.326367 0.44561386 -1.1249359 -2.674633 5.430996 -1.4521506 -2.2948682 0.19865291 -4.4347386 -0.3309561 0.53334415 1.723023 8.490556 3.7497213 -3.2441835 4.556099 0.5246198 6.4764028 0.97166806 -2.7401705 2.969211 -3.7400315 -1.3067635 1.6620932 -3.06868 -0.5635544 5.960413 -3.1660635 -0.64551437 3.0629878 1.9556124 1.9401107 -1.7388477 -1.0886242 1.4211905 -5.713608 2.915452 0.36486083 -2.8206549 -9.420418 5.4352145 0.4026268 3.9474118 -6.2614226 -2.1315973 -1.6825532 2.1390903 2.453934 -2.5140498 1.5686336 -1.1572468 5.7562265 -1.4666696 -2.5512989 1.0657434 0.67862535 2.5319524 -1.2277855 -0.9791858 4.2125187 1.0560563 2.518198 -3.4359682 4.1159854 -2.723338 -5.1822166 -0.5554241 3.323107 2.9323032 -0.22563972 -4.8258195 -0.7576143 3.4168942 -2.9540615 1.6292236 -1.2935337 -0.5421531 6.174216 -3.3006234 -0.2197105 3.241577 4.6031485 1.674163 2.6842015 1.8215873 -1.8617132 -1.6585684 3.3526294 -10.35069 8.556095 2.278171 -5.212125 4.728474 1.1117654 1.5140607 -6.949897 8.9331455 8.125788 2.6419706 1.752967 0.61729544 6.8653064 7.303212 -3.5166073 -0.7411259 -1.9879727 0.28190237 8.103544 -4.9824967 -2.5354455 6.265906 -5.6113462 0.026395474 2.134748 2.017185 -5.184589 2.5950975 -0.03223677 2.4009995 7.11539 3.9618669 9.131407 -3.0352337 -9.503243 1.3138072 -2.818316 -0.5824158 2.4089217 -1.6062928 11.705087 6.12247 -8.622395 0.40019673 6.0628824 7.6154222 2.1586688 2.5621378 -1.9660083 -1.2290667 4.826682 7.408275 -1.7367928 -1.9569719 -3.5860088 1.4969516 -4.7096033 -0.5211122 0.20145242 -2.6594818 -2.0606287 -0.46861666 2.0447176 0.18224248 2.0221581 2.1866503 2.6165578 2.0142262 3.1969137 0.6975592 2.42108 -1.1890435 1.6812601 1.9955285 -0.0981534 -0.290873 2.302844 7.201571 2.3898292 0.5269087 0.40396345 2.0046558 1.1958624 4.114441 -0.29937473 -2.9108894 -3.2491446 -3.3936884 -2.9154325 3.8921018 -0.14276344 0.98057956 2.0818346 -1.367481 -0.21399292 -0.7131034 -0.6840648 4.258492 -2.3702397 -3.350202 -3.2730014 2.160159 2.3133266 2.0215657 1.9998488 2.9190784 0.5128481 -0.92204654 -0.5105313 1.7640122 3.5511875 -1.1400077 -6.687 -3.005975 -1.647596 1.9307699 -0.07923779 -0.6243942 2.3443573 -0.07780489 1.4755375 -2.267547 -1.2067001 -3.413011 0.5554403 0.8097398 -2.0611303 2.1933737 1.8943434 3.4642894 -1.1778649 -5.155669 -1.269615 3.0885494 -4.268979 -1.5873486 -1.197042 -1.2909588 0.38003975 -0.7459507 -0.3118431 2.4909031 3.02378 -0.6587411 0.7704208 -2.6711287 0.980978 0.9881301 5.6979575 1.5124198 -0.74033993 -2.4934092 2.9432735 2.7620184 -3.2636003 -0.7951309 -1.2910742 3.2076564 3.2468336 -3.8054051 -0.46327788 -2.1219916 3.8568735 0.287966 2.302543 -2.568286 8.292231 -2.4459255 0.46017838 -7.658477 -2.7338383 -2.149547 1.4147161 2.9315534	4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranose is a monosaccharide derivative that is the 4-O-acetyl-2,3-di-O-methyl derivative of alpha-L-fucopyranose. It has a role as an epitope. It derives from an alpha-L-fucose.
778	-0.45479438 1.0081552 -0.78140485 -1.567844 0.12518647 -3.7850356 0.9966969 2.0236752 -1.3856859 0.9833052 0.87401146 -3.883755 0.006058976 -0.9422912 -1.4380975 -1.3074698 -0.99920654 -0.2813867 -3.6711051 2.6711924 -3.170798 -2.4868042 -2.4574406 -3.381921 -0.9489503 2.171203 0.34744704 0.754392 -1.32797 -2.3307421 -0.47626537 -0.6599136 1.1660572 2.7443473 1.8256419 1.5017506 -1.3285096 2.8401463 -0.008512827 3.177461 -1.104785 -0.61915946 -1.3978755 0.0016115233 -3.378875 0.78091055 -0.99898714 1.562308 -1.7206223 1.8860254 0.9041039 0.7505398 -0.5068542 1.4563521 1.6475434 -0.04534731 0.22484991 0.3908794 0.06790112 -1.3554543 -0.6562189 -1.990853 3.2156272 3.1996818 -2.261269 2.0350056 0.84688985 0.98435247 -0.2542741 0.6663661 0.90174675 1.9928855 -3.0118227 -0.34126067 -1.4571563 -0.5765084 -1.1459922 0.31078368 -0.2795031 1.8330953 -2.361506 -1.2736294 -0.8053728 2.102422 1.6523906 -1.6659392 0.26672295 2.2128658 1.228781 0.71250045 -0.6343554 0.8225455 -0.9155771 1.5448234 -0.7404202 0.51737016 0.023125157 -1.1762975 -0.6354877 1.018049 1.9842798 1.9421475 -0.9372217 -0.9976573 -1.0182564 -1.0341787 0.14747462 1.2250775 -0.3353988 1.3977387 -0.09816849 -0.75091445 -2.5475514 0.08515603 -0.037507296 -1.1293281 1.7893369 1.2087779 1.2539573 2.4517415 1.0302457 0.44295782 -2.8900158 -0.13489473 -0.44199306 -1.6975032 2.9482734 2.65409 -0.4649695 -0.13881883 3.3430457 -0.069181785 -1.7975605 1.8897866 2.7727735 -0.505989 -0.6375767 0.29495794 5.285852 -0.60687673 -1.4163153 0.52412254 1.6552423 2.330031 4.055321 -3.4842367 -2.074909 2.8655932 -2.163779 1.485384 0.643296 -0.06888008 -2.3260975 1.1034336 -0.2925969 1.1365178 3.5880895 1.980124 2.2857308 -0.25015372 -2.054433 -0.313163 -1.0639617 -1.8057345 0.6427369 -2.4431553 3.73126 1.5194114 -0.6500612 0.049502395 -0.15503402 1.321847 0.8566812 -0.37075037 -0.5608493 -0.76828825 5.7021627 2.4227574 -3.0014653 -3.9931524 2.0133417 -1.7677736 -1.8906544 0.26251847 3.403331 1.7175708 -0.7225446 -0.9972104 2.0792313 1.2286199 3.3060052 2.8866775 0.43278295 -1.8088887 -1.8546239 1.4094019 0.9463991 1.4166449 1.0004699 -0.9240175 -2.9042082 -0.5927787 1.7931153 1.5025865 0.009971764 -1.38794 1.1359533 0.24473062 1.0979797 1.3042024 0.46910524 0.5755744 -0.37313986 -0.26710236 1.889671 0.8687799 -2.237384 -0.12793335 2.6146643 -0.5134539 -0.8464757 1.7898805 -1.7399366 2.0675006 -5.0952673 -0.5776968 -3.5370033 1.1752515 -2.334118 2.1803763 -0.35065535 1.5924346 -2.7648335 -1.2108555 0.8886964 0.37604198 2.06149 -0.27653512 -0.91260725 -0.6052738 1.1010079 -0.31693232 -0.2308654 -0.15785947 0.44769102 -1.4567194 -0.95606077 -1.4969339 -1.8064649 0.74621695 2.7071412 1.7051442 -0.401108 2.4243817 -1.1154454 0.8269789 2.0195959 -3.9888415 0.6231344 0.7821326 -0.84582216 -2.5141244 0.10472533 -0.7813345 1.6747729 0.26505634 3.4802659 0.92790526 2.2902184 -1.6303337 -1.821803 0.4239253 2.3029807 1.0005662 2.2703292 0.4553593 -0.5932322 -0.64166486 -1.1297678 -1.143935 -1.6790473 -0.92202663 -0.68626577 -0.49304324 3.0251637 -1.7370569 0.48482758 0.27833545 1.7193743 -0.38890588 4.23532 -2.131201 2.1011531 -1.6723166 -1.5055013 -3.6536198 -0.22124928 0.41081196 2.8984952 1.871725	Homocysteine is a sulfur-containing amino acid consisting of a glycine core with a 2-mercaptoethyl side-chain. It has a role as a fundamental metabolite. It is a sulfur-containing amino acid, a member of homocysteines and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a homocysteinate. It is a tautomer of a homocysteine zwitterion.
45479523	3.2354574 10.81493 0.8394359 -0.5352828 1.4570656 -15.112477 -1.3648976 7.1396255 6.2961135 5.112555 6.6244774 -7.4330416 -4.153203 7.2538786 0.8319921 -5.198255 1.9279772 -1.2682962 -16.31199 7.4826727 -8.3053055 -9.057435 -9.500539 -3.6540928 -8.024559 1.9477339 -1.7244979 6.071157 -2.1538033 -8.081022 -1.7939501 -1.2229276 2.365015 6.149465 10.770354 1.2734059 1.3356171 5.3582697 0.9867807 -0.9898135 -6.886655 4.2315288 -0.807275 -2.680148 -7.4453654 1.3900847 4.036018 0.49155548 -2.4453094 3.2005582 11.659156 -2.3481162 5.7066364 4.206965 8.810688 -2.0359683 -2.1923082 -3.2136288 -6.63933 -3.2692182 3.896955 -3.840885 2.6589873 3.579554 -4.0629354 1.2432393 3.5006802 2.4999435 3.0514338 -2.3071258 2.627728 4.032307 -9.8793955 2.5029123 -1.9284213 -0.6754618 -10.515447 6.3284287 1.6495003 3.0234206 -3.1599145 -8.636875 -1.4421649 0.6462166 -0.68211347 -0.9754551 7.3806257 5.7185287 5.712772 -3.8242598 -2.1309233 -2.8960788 1.6091317 0.883205 -5.547194 0.5297934 8.621507 -1.945618 1.0570807 -1.1162187 4.389411 1.859571 -9.361979 -1.3631454 1.6528027 -1.6050848 3.098358 -2.3888202 2.7918105 8.32077 -7.454797 -2.119076 -2.6443095 -1.1772902 12.409721 -0.46341297 -0.38089845 -2.1054783 8.751944 4.6459374 9.631474 -2.860556 -14.359439 -1.3861774 5.4695477 -10.578267 14.266615 9.298244 -1.7927904 9.300385 3.6384652 2.447395 -10.055116 8.325636 15.499421 2.4461617 7.893134 0.011327479 10.759862 8.208406 1.2523202 -1.8437551 1.0558537 5.334472 16.175224 -5.170024 -2.4259937 14.767722 -8.2429 1.7233664 9.55199 1.1479799 -13.2246065 -2.3765965 -0.6669203 5.258347 11.521138 8.602043 9.0191555 -5.296989 -6.8315115 -0.021353953 -11.266617 -3.4738395 3.559747 -8.793297 18.602297 4.900515 -8.554617 -0.75014883 5.401506 3.7814193 7.612689 -3.7440856 0.47187328 -2.7321007 10.409689 3.8478243 5.7511635 1.5240576 -2.729769 1.1168901 -5.411023 -2.9813812 3.1498756 -2.3247805 0.11637695 -2.7457008 2.1868827 -3.1196012 8.829724 4.4597135 2.4564872 0.93964183 -5.3291197 4.331957 2.5963318 -2.4852858 -3.7394502 -1.2392284 -5.4236064 -6.0516763 4.972544 10.046802 5.131585 3.123186 1.2426425 -2.848446 6.5845466 7.3828473 0.7743491 0.8910252 -2.532487 3.8499534 -1.6549197 4.426178 -0.601895 4.0407376 5.5008435 -1.9790738 -1.6276743 -10.138805 -4.2142644 3.3332925 -6.4475136 -7.211394 -3.603512 -3.468217 1.190373 -2.7875078 1.3109144 6.6239247 0.29949087 1.3931043 -2.0322053 -0.73949385 8.9034395 -2.2796593 -2.6481583 -3.415644 3.362228 -4.784906 -4.4382734 -2.6475108 5.4320526 -1.8380897 2.2520976 -1.9889426 -0.74071026 -1.8326823 5.563155 4.101601 2.1285663 2.266457 2.0830326 8.367277 -0.54961425 -10.318465 -3.5650122 -1.5064489 -1.616097 -1.8169236 -0.6309912 0.9129726 2.4683716 -3.5471437 1.2610022 1.8534961 3.0074992 -0.5724678 0.28853622 4.6336665 6.642021 -1.4092004 12.502857 6.047679 4.338387 -7.6102495 0.26219043 3.5913138 3.6444125 -7.4849286 -4.4744897 -0.48467484 5.8356776 -7.445732 -0.60735846 -6.013079 2.9245641 -0.8277269 5.163544 -2.234832 10.116338 -4.800186 3.0277293 -7.2319684 -4.060764 1.4165404 2.8228874 4.486126	CMP-5'-phosphonoformate(3-) is an organophosphate oxoanion obtained by removal of three protons from CMP-5'-phosphonoformic acid; major species at pH 7.3. It is a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a CMP-5'-phosphonoformic acid.
129626686	5.4210835 14.797164 3.2290852 -7.4446874 0.31803003 -11.168645 -7.210119 5.508611 -7.751099 8.329202 13.822289 -8.399453 3.4276078 2.6693234 1.1336714 -4.12198 6.184048 6.902939 -19.527143 5.899766 -5.5911064 -5.7647805 -2.735343 -12.293227 -8.64711 5.962158 2.935272 15.248549 -7.5734096 -8.995264 0.48127657 -5.501284 -4.9478803 7.0670223 17.728155 8.642405 -1.4053025 12.527962 -1.3577042 4.196301 -0.31569117 -7.9970417 -3.2645 -4.300525 -13.218849 3.3178995 0.020500645 3.9081647 -2.9681635 5.9657702 11.055223 5.5831246 7.899237 6.32927 4.7521224 -8.105059 -0.8293909 0.75667346 -1.7148731 -8.864365 -0.42292264 -11.300003 3.7035978 15.45903 2.255993 1.6335968 4.2477875 -1.3824532 7.450092 -6.493504 4.7433157 2.215764 -9.971883 4.333644 -3.0402515 4.125369 -8.214078 11.8196335 4.8972716 5.6802206 -7.3360643 -0.22637233 1.5032318 10.917966 1.8231041 -1.8778616 2.5914676 2.625783 17.107038 -8.88189 2.3566608 2.9091306 8.54681 -2.4860506 -3.8671997 0.98953676 2.8544016 -1.1070856 4.1743426 5.3299704 8.81039 4.2051005 -8.350292 -3.4990802 -8.455757 4.218306 0.005583629 1.169065 5.4850974 11.145652 -8.395771 -0.8896629 -13.911515 -4.7211685 2.6963172 1.0079646 -9.786849 6.917366 8.31935 11.218114 16.235746 1.8883134 -4.120786 1.9128463 9.651165 -22.723497 15.230904 17.56708 -4.615804 13.3124695 13.71277 -5.916795 -7.5569897 7.5185204 14.202557 -5.870634 4.155848 1.999304 18.778336 6.3953133 -4.6438003 0.14464948 2.356613 7.4033713 15.132726 -20.242231 -5.0562468 16.695934 -13.256913 0.6146837 2.7541437 -0.13142471 -13.627551 3.4324372 -3.167488 3.5601976 5.6235394 15.199853 20.078999 -4.7604275 -14.570843 5.7245584 -5.9413567 -7.336413 11.196162 -0.9817604 10.29767 10.99042 -6.6023793 7.5433464 3.574864 12.903944 0.49060994 1.0420417 -3.7836943 0.6404917 19.759935 6.7759075 -8.712517 -10.101121 0.71114665 1.8896002 -8.856468 -0.78939945 9.775063 5.1193986 -2.0384302 -2.2279427 6.158994 7.2898226 5.3146 17.067036 1.7990611 -3.933943 2.5266051 6.9607716 7.6429715 4.7081327 4.6328716 2.2438455 -3.705028 0.08041547 5.512388 3.0819452 6.405891 -4.037946 -0.0012726486 -4.777598 4.1794095 1.116621 -3.146637 1.5442362 6.0731015 -9.718583 1.2061813 -0.86862403 -1.2430896 -4.492268 11.832402 -4.1865087 -4.907177 8.5588875 -5.970838 7.348713 -20.471123 2.1553411 -11.123247 0.5396229 -4.7584605 6.822678 5.4569063 5.2407594 -2.7272582 -6.0467753 3.7060497 -1.175751 13.847038 -3.8196063 -9.802092 -7.773543 -2.3436964 -1.2158475 3.6780524 -5.7857485 5.529899 4.8096447 -3.7626455 -1.7996278 -3.780652 12.265732 10.076121 2.0891254 0.62779534 1.8502216 4.3282294 -5.625619 10.0456085 -8.983947 -9.130536 -4.1921496 5.376867 -7.382992 -2.4784455 -5.7488675 8.198972 1.3842534 9.040237 -3.1295235 9.896081 -5.203277 -5.2791953 -0.6894787 1.4614904 -1.5964205 5.425162 18.438559 -2.5474367 -5.151398 8.350115 -3.4785085 -5.3349495 2.8588104 -6.674983 1.1045047 11.775099 3.9700212 1.9686643 -5.1461096 9.40866 6.129817 8.15824 0.46786225 8.3900585 -4.25425 5.3717527 -5.7180276 -0.32555863 3.097175 3.2664456 5.2077775	2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl. It derives from an 11(R)-HETE. It is a tautomer of a 2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphoethanolamine zwitterion.
792	-0.54537606 4.521782 -0.049436398 -0.8717493 2.3050594 -5.9361906 -1.2282792 4.1702266 0.31145772 1.9551713 2.5747087 -3.756264 1.7560353 2.9140623 1.2994002 -0.69069684 0.736938 1.9018164 -7.204989 4.2578397 -4.737475 -3.6623476 -3.7907128 -3.3920627 -2.9971483 1.7799171 -0.67032313 4.2648635 -3.2262979 -2.8536253 -1.418495 -0.4246725 2.3888402 1.6372237 2.1409156 2.7474515 2.0219684 4.0289965 -0.394356 1.3853161 -2.9154406 0.23746666 -0.8289744 -1.7900782 -4.9765477 0.1730579 3.3586123 -1.2252873 -1.0280731 0.6969988 3.6623073 -0.038601927 3.5788927 2.628266 2.7454464 -2.0705414 -0.6033727 -2.0715566 -3.8059144 -2.4289725 -0.9600528 -3.2141612 2.8699248 4.3386006 -1.7285 0.8393552 -1.0853912 0.17541641 2.1763175 0.72960794 -0.35060412 3.736001 -3.9198203 0.46926948 -0.25707057 1.7038274 -5.0264225 1.3139787 1.4897268 3.752276 1.1548681 -1.3439305 0.74378407 1.1994481 -1.5311816 -0.06878732 5.2175508 1.4949194 3.9830773 -1.5241948 -3.0938368 0.025742158 1.2071403 -0.059765264 -1.6035973 1.2648474 2.6873953 -0.20820329 -0.6141248 -1.1137569 1.3354713 1.283104 -4.1996427 -3.3520226 -0.66237915 -2.6047978 1.5525237 -2.4437175 1.6111681 4.3329597 -2.0216558 -3.3984284 -2.6712985 -0.35002556 3.5222814 -1.4027125 2.368763 0.69197613 2.8145177 3.1356485 3.7115247 -0.10353107 -7.818181 0.1793457 3.0188813 -4.4511404 6.216045 4.4500136 1.8514762 3.7753253 4.874894 0.9358627 -5.0371385 3.8252642 7.4582825 1.0381354 3.1659462 -2.1321685 7.4079776 5.116156 -0.14923336 0.4340449 -0.03995037 4.0501328 6.1335015 -7.415362 -0.4552618 4.5857663 -6.078745 2.5254886 4.570293 1.700269 -7.883448 -1.8808607 -1.1386209 1.4806532 5.725657 3.5020976 5.325238 -3.7279432 -2.8767884 2.3185077 -5.520826 -2.5531616 1.6963294 -5.5593476 6.414693 1.0197923 -2.721057 -0.010423869 0.119726956 1.848464 5.1342545 -1.5267262 0.28105548 -2.2299988 5.265561 2.018641 0.66824555 -1.5637913 2.2819145 -0.80770636 -2.258574 -1.5389527 6.457886 -0.66125786 -1.3267763 0.8311913 -0.83638847 0.14687039 7.8398347 4.162396 1.4289526 -2.4677033 -2.5396616 1.2029569 1.7099574 -0.81858116 -2.7217607 -2.9195428 -2.2266765 -4.8142095 4.545599 1.7015843 0.5769214 2.9158232 0.5535035 1.7734083 4.209762 5.969897 1.5315527 2.1409457 1.5141274 0.6123812 2.3245325 1.0946566 -2.5882347 2.5163822 3.1437576 -0.7966009 -1.2387018 -2.3648884 -3.0826843 1.0409025 -4.551073 -1.36827 -0.18219832 -1.0738934 -0.79038775 -2.0934548 -0.8820952 3.3492754 -1.4060638 -1.2051382 -0.011743873 0.34711462 2.8401127 -0.8583002 -0.42317703 -0.110130966 1.4972013 -0.9031878 -2.2919736 -0.6057981 3.479029 -2.080016 0.2820174 0.3895538 0.220341 0.49198452 3.1277626 1.7085093 -0.24499372 -0.2521331 -2.6567838 1.7009037 1.7684464 -5.9254446 -0.64185643 -1.0579231 -0.9070573 -2.5820954 -0.9427678 0.53483915 0.138343 -1.2485421 1.0872972 -1.2008301 0.87168753 -1.5438406 -0.5520281 2.2442408 2.839449 0.79215837 6.106391 0.33896592 0.17607094 -3.3345368 -1.8946335 -0.66428185 0.90429986 -2.9962337 -3.9306817 1.075194 2.813648 -4.609308 2.3285668 -1.2376751 2.076504 -2.700461 4.378181 -1.1243677 1.6869091 -2.3015041 0.18483463 -1.441621 -0.96068424 1.8808013 3.0656295 3.02798	3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate is an oxoalkyl phosphate and a member of imidazoles. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 3-(imidazol-4-yl)-2-oxopropyl phosphate(2-).
90658439	3.4278533 7.4772353 1.9327917 -4.921636 -2.444569 -7.1448565 -5.150259 2.7266393 -6.189342 6.2565846 8.806274 -5.4327106 2.2758253 1.757072 0.8869463 -4.4246535 3.3375816 4.215788 -12.335016 2.959921 -3.3974357 -4.6167364 -2.6425512 -9.1458435 -5.2079597 6.4783535 2.5169458 10.996256 -3.6038125 -6.561345 0.006134361 -6.49966 -2.207345 6.024369 12.698038 5.5167947 -1.2418493 9.165868 -1.7377331 5.2067533 -0.9623071 -6.666414 -0.28113872 -1.0362101 -8.058125 1.9899861 -0.77498627 2.1906853 -2.949657 5.6663017 8.005125 3.1072106 7.4393516 5.6920757 3.9720614 -4.6324883 -0.1410268 0.7524597 -0.07153705 -3.5086205 0.68117625 -8.890083 -0.9584815 10.816636 2.4151993 0.12973896 3.2039895 -0.035401262 4.685451 -8.626704 3.2474096 0.13164161 -5.220513 1.5134676 -1.5777943 1.9931797 -4.548739 7.471045 2.032128 1.9738195 -5.295086 -1.414424 2.1422086 7.8292117 2.183646 -1.3216122 0.4179545 1.1257696 8.563519 -6.8521376 1.5921328 3.4668458 6.0070505 -1.82321 -2.238767 -0.099777594 0.49280176 0.754082 2.008683 2.0455241 4.8538485 0.48173118 -6.0511446 -1.9322236 -4.8603506 5.1770396 -0.58415025 0.6966039 3.6863554 6.4991655 -5.032182 1.4678352 -9.340267 -3.8268726 1.506757 0.39493507 -6.0161047 5.06994 7.3414345 8.692178 12.305441 1.3048106 -0.16406888 0.05047518 7.2592316 -17.470573 9.059537 11.899604 -5.0340548 8.134581 9.06828 -5.7145205 -5.315442 3.8155065 9.23645 -3.3980777 3.9343624 0.5987799 12.216615 4.1869617 -2.7490692 0.023535326 2.5030184 6.279172 9.654781 -13.198845 -3.391948 9.787202 -7.600813 -0.942261 -0.23226231 -0.59348625 -10.354033 1.9286662 -1.7722992 1.7235476 3.4689806 8.456493 13.209579 -3.508191 -11.985932 4.9754977 -2.3582041 -5.8006554 7.683743 -0.51024085 5.468254 8.766833 -4.523795 5.2119374 1.0374506 7.7451506 0.09892774 1.830721 -1.9888362 1.5061979 11.719761 5.0134006 -5.505435 -5.8419757 -0.06367621 2.5072153 -6.0327377 1.1002955 6.247073 1.9500542 -2.7293715 -1.8472369 4.635658 6.465779 2.7654114 10.332755 -0.12706469 -0.6036509 1.2815692 5.4706316 5.3630657 4.1470137 4.9221797 1.7030407 -1.4453354 1.3925451 3.1384027 3.0181427 4.0480757 -4.637383 0.75249106 -4.001692 1.9060715 -1.0814649 -1.85288 0.73322225 4.236167 -8.5880165 2.5338764 -1.9781308 -0.81676424 -5.68586 5.667827 -3.8115842 -2.7176127 6.4144125 -4.7487917 5.4493313 -14.980532 2.1979446 -7.1717906 -0.43947363 -4.9497995 5.354479 3.0003662 1.2655344 -0.8372564 -3.882635 3.4457502 -1.1452881 10.564556 -2.8684816 -7.7934613 -5.882648 -2.0681975 -2.0392916 0.67697364 -3.0033584 3.0649707 3.5940933 -1.1030126 -0.9619931 -4.8054414 8.207386 8.971305 1.6064905 -2.028168 3.5347965 4.351338 -2.5731492 8.777443 -4.4717197 -8.160522 -4.4669666 3.1381433 -5.0587897 -2.2207344 -3.3146188 2.480008 1.7229161 5.8023033 -3.3662105 8.532052 -2.7452645 -4.3732433 -1.7138819 1.0084376 1.9408642 1.4921494 12.346494 0.3079913 -0.30956295 5.8669305 -3.5045786 -5.7883277 4.4623528 -2.0818996 0.8738377 7.9254174 4.729295 -1.4695847 -3.788674 8.077443 6.388373 6.016384 1.0503289 7.124379 -2.2536058 3.0207906 -4.6004295 2.0286481 0.54013276 2.2019358 2.8552458	Hepoxilin B3(1-) is a hepoxilin anion that is the conjugate base of hepoxilin B3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a hepoxilin B3.
5316860	-2.9054577 5.6826644 3.4244788 -1.8317175 -0.6297941 -13.59688 -4.530484 -2.096965 4.074139 3.3508487 7.9874268 -8.803932 -3.180121 12.14731 6.9559 -0.95049876 5.444809 -2.9146197 -18.415455 10.192374 -2.6502547 -7.5126595 -3.311298 -6.878534 -6.547004 1.3738633 0.6908448 9.916397 -0.4274982 -3.6676471 3.3954484 -1.9496454 3.510544 6.40305 10.613411 2.9511638 -1.7319416 6.18255 2.3115063 -1.770831 -4.728985 2.3739235 -2.9888103 -4.0234594 2.0699277 -3.2329755 3.2804072 -0.6119793 2.2183957 10.831802 6.355557 -2.8099658 5.686031 1.9950954 6.130801 0.69655144 -4.512268 3.3459876 -2.6897788 -3.148131 -1.4158231 -4.3038116 -2.899802 6.2334533 -0.88424104 -3.1617231 1.8732463 0.92985165 0.27932948 -3.9271998 2.2468455 1.604056 -4.3637 3.1103747 -1.2278776 -4.0931516 -12.114313 13.173985 3.8759341 5.592597 -3.034973 -5.408234 -2.523805 1.6098943 3.3393977 -1.0987641 0.5811027 -1.9452202 10.704759 -4.547482 -2.006276 -3.1033437 2.497646 -0.09773335 2.0762742 -1.7124822 5.098201 2.4933712 -1.0635328 -1.1228646 5.1732345 -4.615731 -9.034606 -1.5121961 3.589039 5.3245306 0.44677708 -3.62066 3.7924297 3.1111052 -4.440706 1.7111928 -1.9289699 -3.605333 10.264708 -5.321263 -2.7604256 3.6233184 5.6147366 6.10265 9.1929 1.191333 -5.5626655 -1.1279514 7.4553347 -15.56833 10.643603 6.722193 -9.856121 5.4616146 0.85356003 1.2346673 -10.108648 6.697659 14.8452425 5.2233844 2.9011633 -3.1329372 9.58143 10.385358 -7.321253 0.6692785 0.8124877 2.668266 15.288244 -9.747668 -5.8441434 7.6224265 -8.123919 2.966411 7.6791883 0.08964127 -12.518633 3.5588853 -1.5486485 6.1535034 10.064095 4.686004 12.120412 -6.4616055 -11.795234 1.60401 -3.98979 -2.2167504 9.668397 -1.8510622 16.421352 8.198578 -5.5869455 -0.19566141 5.089952 7.231579 5.948206 -2.2440891 0.14564092 0.3648898 8.48589 7.0209107 -4.4225664 0.11661343 -3.2673812 0.61558276 -8.615396 -2.7832978 3.3470728 -4.002162 -1.8095018 -2.3991213 1.0292355 0.5447475 4.076086 2.0861511 2.6606753 2.707635 -0.68714607 4.993883 3.4976926 -1.9859985 2.4154096 0.8717653 3.734971 -1.2885033 4.640359 6.7007003 3.0355372 -1.5258514 -3.5443695 -1.5393635 2.1822896 4.4536796 -0.984408 1.9534204 -2.1570075 -4.0035825 0.6093712 3.005178 -0.4777982 2.5737193 3.4063137 -4.3411465 1.801799 -3.6982698 -4.1963153 4.6150613 -5.762016 -5.2297363 -0.80804354 0.089510486 2.5367818 -0.15577686 3.0455165 6.921421 1.7227621 -1.6842682 -2.4702582 -0.4683904 3.930692 -0.25004646 -7.975766 -3.7091684 -2.5252542 -3.7302418 -1.0341576 -1.8248518 5.0490713 2.472911 0.7762954 -2.8944757 -2.4889162 1.4056312 1.0418591 4.7623215 0.5346872 1.8672719 2.27295 1.7124838 1.2715499 -9.331113 -3.6161292 -1.742703 -4.4842668 -6.786481 -1.8347683 1.5026221 -2.3257785 -1.1327566 3.0960681 1.8555992 4.1212792 1.0106574 0.81371284 -2.6775227 0.5645778 4.920821 11.031073 7.231163 2.4043324 0.44550765 5.8049088 1.0680538 -5.8287144 -3.2852132 -5.1248946 3.6060028 8.861411 -5.0399203 0.87302196 -2.1559985 8.879576 3.1060112 1.4020624 -0.9084327 12.275157 -2.1860533 4.440404 -7.8458853 -1.345531 -1.9987965 5.269844 6.1081977	Syringin is a monosaccharide derivative that is trans-sinapyl alcohol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a hepatoprotective agent and a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a primary alcohol and a dimethoxybenzene. It derives from a trans-sinapyl alcohol.
6918506	3.7821949 8.041296 -0.48557544 -3.902738 -7.071369 -9.522032 -6.6071353 -2.264827 4.480328 8.197817 7.9297333 -5.680391 -1.9790201 15.072605 3.0874193 -0.2901742 11.823948 -4.3781033 -21.35261 10.788831 -3.4836779 -14.025238 -7.3457894 -2.3408933 -12.943995 0.87297696 2.2676313 17.438522 -0.058646664 -7.392872 3.9912097 -2.385269 -0.17226166 10.791456 17.47745 0.7337138 -4.0000076 8.481668 -3.279623 -3.9811504 -6.5462594 8.055179 4.6687307 -4.605031 -1.5137023 -7.014598 1.2345743 -0.90114343 0.737406 11.828989 7.7797933 -9.05718 9.029287 0.17880863 7.089925 5.53143 -5.6161547 5.302852 -6.8479576 -3.636746 6.848166 -7.988749 -1.6202748 19.949615 -5.7621737 -4.305421 5.621685 7.919712 3.2829866 -6.379454 -6.2756023 4.523554 -10.772009 2.5916257 3.4206297 -3.5321298 -11.565739 14.807525 2.875145 7.183585 -8.541273 -3.1407044 1.2686566 7.6667986 3.1290038 -8.670753 5.2168474 -6.518929 17.240269 -5.847356 1.5765322 0.8495921 -0.100113094 2.573411 -2.1781816 4.6876693 4.340844 3.7196314 -0.029562593 -7.5516267 6.4638686 -8.625797 -11.222 -2.9461799 9.532362 7.2719407 -3.7822573 -8.235345 -4.7131734 9.45139 -8.1149235 0.6063866 0.73199534 -3.8110318 12.175441 -7.164236 -0.9345884 4.256137 9.327987 6.5534616 6.181921 2.2042153 -7.653984 -1.3948969 9.506944 -20.685467 15.925213 5.1505475 -9.218667 10.49483 4.5054607 4.9867177 -14.584455 13.050296 16.860468 3.451692 6.509026 3.877662 12.498933 13.20564 -5.594085 -0.15384987 -3.6995282 1.922531 11.639943 -10.048316 -8.638871 11.447314 -9.623933 0.71594614 1.5075231 1.8252597 -14.189413 3.7396653 1.6746352 1.2328205 12.709594 8.953728 13.007132 -7.5675774 -17.39357 -0.41653776 -7.187839 -4.1198277 -1.5753971 -1.8450931 22.132725 11.057996 -16.048319 -2.8366992 6.255488 11.131086 3.955947 2.4506745 -5.583631 -1.9946253 8.431948 13.9449005 -1.7605295 0.6888582 -5.2637434 2.449498 -9.737761 1.0120174 4.2176533 -3.3706326 -3.343159 -1.2463367 4.918846 1.4773769 4.494038 5.658588 2.090394 -1.0509182 6.750752 4.025024 7.3141456 -1.7958128 3.516637 7.0889163 4.6182165 1.1210656 4.669424 13.015131 6.489788 2.2779202 3.5818274 -1.2336472 4.4915214 8.013855 2.663854 -1.891991 -5.846227 -8.4025135 -1.7321906 5.017865 0.55816865 0.9013562 2.1335697 -3.221765 1.9765278 -8.234885 -3.4867482 6.9665804 -5.718699 -7.164936 -6.354544 3.4251003 2.3287344 3.3933842 6.25893 2.144767 3.9169898 -0.35372782 0.18159902 1.7581075 6.448087 -0.45303765 -8.999359 -9.257408 -5.5902696 -2.0262604 -3.454787 0.879362 1.1660664 -1.2690912 -1.3097165 -1.1278051 -5.10935 -8.414929 3.1374145 2.0778887 -2.5767434 2.7171052 4.3975286 6.2518625 3.2359579 -8.728337 -2.1832092 3.53303 -9.220644 -2.342954 -5.1516285 -0.1277789 -2.0274546 -3.509645 1.8241982 -0.6746947 5.511492 -0.49189755 1.3445795 -4.9449444 -0.5554234 1.8541961 12.467377 2.866493 1.748175 -1.3179116 2.4857106 0.28867608 -10.048613 -2.7500057 -2.6406007 7.531989 5.239547 -10.003181 -8.62207 -2.2222571 9.288658 3.8541121 2.4403498 -6.7950664 21.258472 -1.8349 -3.045627 -18.509104 0.6799844 -3.329648 3.2051687 9.186087	Peloruside A is a macrolide that is a novel secondary metabolite isolated from a New Zealand marine sponge, Mycale hentscheli. It has a role as a marine metabolite, an antimitotic, a microtubule-stabilising agent and an antineoplastic agent. It is a macrolide, a cyclic hemiketal, an ether, an organic heterobicyclic compound, a secondary alcohol and a primary alcohol.
189933	-0.60125923 0.30681676 -2.4811454 0.03447695 -2.1038852 -2.7646427 1.3810534 -0.63644993 0.43752337 1.3968385 0.20670113 -1.7923421 -0.66506124 0.9837569 0.6461865 -1.0766772 2.7563617 -0.6499313 -3.2841141 2.1535964 -1.1885954 -4.5841537 -0.5223032 -0.25100172 -1.658769 1.2588285 -0.80502355 0.78525174 -1.1069158 -3.4255366 -0.5100003 0.88283694 0.9493251 4.3298883 3.1287286 1.6560613 -2.1331048 0.60584205 -1.394948 1.3063498 -1.8497654 2.4636996 2.1676254 -1.5219368 -2.0818572 0.28976694 0.75617117 0.6344181 -0.10630359 1.1140213 0.70701873 -0.6881195 1.7942291 1.1058059 0.7536782 3.449851 -0.71793294 1.1682662 -0.709308 -0.7756003 1.7739823 -1.4522505 1.0421134 4.0265565 -4.0234365 -0.01377634 1.609154 3.5388112 -0.99863 -1.2998173 -1.3859028 3.2740862 -5.315264 -2.8541648 -0.17283773 -3.9400604 -2.7347662 1.1354225 1.3473818 3.5754952 -0.75808716 -1.509256 -0.99682665 3.956493 1.692115 -0.9268148 0.43285197 -0.018092811 2.4816983 -0.1979858 -1.739054 -0.8514007 -1.5657951 2.7461002 -0.76873696 2.7515926 0.74320304 1.3462086 -1.656961 -1.3565696 2.3594084 -4.827955 -1.3608217 -0.25429183 2.893067 0.40479404 -2.0323584 -2.4688034 -1.7048723 2.904072 -1.3731031 0.45801935 -1.9081728 -2.1166651 1.3855722 -2.3863766 2.677085 0.60487854 0.2139782 3.1251469 0.66789436 0.040737808 -1.2715069 -0.31726828 3.4076757 -4.4484844 5.1327224 0.4002313 -0.48933336 2.6544616 1.2137835 -0.3940614 -3.6731107 2.9413507 4.7489095 0.4149835 0.30653408 0.24150306 4.826948 2.7945254 -2.506226 0.23363775 -0.0729543 1.1577498 4.427097 -3.1479492 -3.8429914 3.9719565 -2.3089159 0.35537294 -0.14465842 -1.1133009 -2.617342 0.83676666 0.43510756 -1.2343462 3.939461 1.4860739 3.0905023 -4.0337315 -2.272225 0.36607456 -2.8495648 0.69678265 -1.805233 -0.89086735 7.0529747 3.8404694 -2.8098612 -1.9256454 0.5622977 3.2436655 1.5993228 1.4745998 -1.3700873 -2.382712 2.4348586 4.2946305 -1.922525 -0.888677 -0.29604483 -0.58189476 -3.0126922 -1.0668005 1.4585623 -1.133198 -3.3184798 1.7883744 1.047507 -0.3002224 5.858734 2.032639 1.5896649 -1.5638335 1.4250896 -0.7709215 3.110185 0.39223433 0.16255637 -0.34134275 -0.054984614 -0.46093634 2.4146109 4.0652966 -1.0241169 0.07683606 1.8174604 0.364004 0.7123749 1.2836477 2.0551 0.8295729 0.061061095 -0.7984398 3.7209098 1.706998 -1.3793356 0.20495087 0.2358425 0.2524983 1.692925 -2.0684867 -1.444037 -0.9812738 -3.1949382 -2.274202 -1.2762429 1.257958 -0.9914063 1.6270214 1.009571 2.3650644 -0.9222934 -1.0904793 0.03334488 0.52112764 0.24607423 -0.20275322 -1.6064495 -2.3463795 0.31792295 -0.58219284 -1.5465949 1.58771 -1.8376954 -1.7021967 1.2365197 0.6001788 -1.4562467 -1.4549354 2.4278002 1.3970745 -2.8214507 1.0065045 -0.04981113 2.9009094 2.6420135 -1.7011366 0.8757232 -1.1610382 -2.7209337 -1.0419295 -3.633704 0.06403108 -1.4222896 -1.8154968 2.0340405 1.15371 3.471636 -0.8007736 -0.15253672 -0.26169205 0.75989366 3.095831 1.457719 -1.0677794 -0.38648885 1.2444499 -2.0105422 -1.4131577 -2.8774643 -0.55034214 0.5155572 1.4390779 1.1102612 -2.2875392 -1.9916298 2.4288752 3.422775 1.0462017 4.583079 -3.9190183 3.720614 -0.20261797 -2.343908 -5.30439 -0.23526211 -0.22461487 2.5822568 1.308702	2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid is 1,3-Thiazolidine substituted with methyl groups at C-2, -5 and -5 and with a carboxy group at C-4, representing the thiazolidine ring of a generalised penicillin structure. It has a role as an allergen. It is a member of thiazolidines and a monocarboxylic acid.
59603054	-4.3601866 3.521652 0.07013166 -4.0504236 -1.3855253 -9.074089 -8.736021 0.17387271 -3.541392 3.1190987 13.287139 -10.427167 2.5451698 13.964254 7.9075527 -4.4970603 3.818926 0.085842624 -14.838504 9.410218 -5.5213327 -4.5995736 0.78234065 -9.587332 -3.964763 -0.22773118 0.4045236 12.491121 -4.759947 -4.248372 1.3720626 -3.5920382 4.420805 7.9352417 2.3153133 7.5283656 0.44506273 6.1018705 1.5935366 -0.26675668 -1.6910243 2.6195307 -0.6581442 -6.263138 1.4483069 -6.890203 9.4305 -8.559765 0.9492806 5.5290213 8.979136 -1.833193 6.327322 6.2404523 0.36985308 1.975234 -3.4631903 -3.4331446 -5.7618184 -3.5885713 -2.8223429 -1.3340249 -4.794751 5.703884 -0.90593606 -2.4111357 2.3524783 -0.44251892 2.7977366 1.6311251 3.9101276 0.29525945 -3.5437248 2.4773254 -5.007092 -2.4789257 -10.120758 12.047469 8.62189 11.405255 -1.2474556 -6.9883285 -1.3335798 1.7564263 2.4127383 -3.1823177 -7.081821 -3.123815 12.797507 -2.7298923 -4.4232364 -4.105603 1.8621029 0.78678507 3.6512296 2.4800675 5.1232166 -1.6969916 -3.1873913 1.078613 -0.4189595 -6.9685936 -8.746037 -3.539453 0.31284595 3.745124 0.56844246 -11.675731 3.5499282 4.051637 -7.61823 -2.655935 -7.4856305 -2.9038012 6.993137 -1.9809216 3.3250275 2.483886 0.5614581 6.9524236 8.179116 -2.0156639 -3.5055208 -2.0592546 9.47306 -12.574162 10.321604 5.8148494 -5.4793453 3.2409878 6.5150847 -1.1732578 -9.508593 3.2984087 8.95688 4.281625 -0.072273314 -3.958826 6.8348775 7.629693 -6.1678348 -1.4990824 -3.0238733 3.2347605 11.922665 -11.209323 -4.0313177 2.9611068 -5.3190913 2.7413654 9.159012 -3.9973369 -12.933603 2.3471882 -1.7236203 4.437669 6.8455224 0.31225407 5.147784 -7.1203146 -9.32685 0.7845674 -4.3019924 -2.0282326 12.103277 -6.579749 9.081638 8.582698 -6.0053177 -2.4128008 3.0994334 2.436627 6.6458316 -1.2832173 4.455781 -2.3135486 7.1651707 5.5009546 -6.3859496 -2.5047328 7.2218595 1.3554968 -6.3368406 -2.6353073 5.734918 -1.2557209 -7.734088 4.3789105 1.1347218 3.6108756 4.9187512 -0.18546546 3.2917757 -1.1917852 -3.6440494 -0.22890663 4.787732 -3.0460205 2.372092 -1.6188767 0.7286002 -6.6564527 5.1640954 5.6658177 0.134719 1.0905868 -2.0970776 -0.037918925 6.704031 5.6108623 -5.2689605 6.4409523 1.5189921 -1.8961782 6.84494 -0.052044436 -2.5875695 4.0784698 0.26311767 -1.1166615 4.7358804 -7.2232776 -9.686941 1.2187102 -8.534625 -2.0210214 8.99252 -1.9092537 -0.62542033 -3.1713135 1.2933018 12.61022 -0.8726053 -5.4296713 -0.4319333 1.3298 -0.3593298 -0.07736769 -0.91875607 -0.33105645 1.4641353 -4.771761 -2.0872989 -2.354211 0.3585764 -0.87302244 4.8250737 -0.2893126 -4.9663577 1.9912143 0.2702543 5.7309175 8.822903 0.5397519 -6.025679 -2.304249 3.4383314 -5.9113216 1.3781416 -7.2834315 -0.21631327 -7.953862 -5.045092 4.1571484 -6.2030025 0.23623952 -2.136292 2.940295 1.199003 4.79764 0.8199145 -4.6652265 4.1544557 10.456685 12.042354 -5.084684 5.5930014 6.238134 4.908807 -1.7251325 -12.9660015 -6.5112123 -9.999019 8.17193 11.322149 -3.9063895 7.631399 0.15458678 7.605123 -1.3600688 6.0241866 0.992149 10.520034 -4.5725794 3.095373 -4.5090566 -1.8517601 0.22824508 3.5433512 7.8856792	Rigosertib(1-) is a monocarboxylic acid anion that is the conjugate base of rigosertib, resulting from the deprotonation of the carboxy group. The major species at pH 7.3. It is a conjugate base of a rigosertib.
16105266	8.309092 7.227238 -0.7106635 -6.0678263 -6.9802775 -9.701629 -6.9772735 -0.2445178 3.949467 12.323717 18.142656 -13.725542 -0.9987879 19.513521 9.31037 0.6299846 21.066416 -4.0476365 -17.33953 10.57791 -5.5326657 -21.557013 -10.632723 -2.4771585 -11.17728 3.8539028 2.050867 23.699461 -2.4566946 -12.497687 3.1562722 0.81284165 -1.7807966 10.280457 16.853191 1.1495653 -0.2974606 9.343899 -6.044778 0.044569165 -10.50028 9.536374 21.47526 -8.109558 -3.1510255 -2.1486378 3.6888905 -1.9055504 -4.057413 8.181392 12.685684 -9.327672 5.5642347 2.1180692 2.0987139 13.967716 -4.937226 12.609868 -1.904174 -1.239354 10.245071 -10.074053 -5.6043553 21.123537 -9.000307 -4.858961 4.4109383 4.6937776 2.879422 -5.540212 -5.5062594 -0.2156915 -13.927353 -2.0205705 4.5902185 -7.8346496 -5.471111 19.581253 9.130763 12.239807 -4.633947 -5.3846865 -1.6445152 10.590367 4.542278 -8.154314 0.15114981 -8.828341 17.619038 -4.7158823 5.6645193 -4.9389024 -5.1465063 5.2710943 0.45089406 7.1912537 2.738474 3.9557853 -14.542585 -5.6363316 3.886824 -17.277163 -10.677968 1.6020368 7.6655836 10.444727 -9.770565 -17.175127 -2.847898 11.468769 -12.758172 7.235707 0.87496287 -3.1302695 14.392927 -8.714423 0.979074 -1.10796 9.172495 15.583806 6.7838774 5.233859 -6.8360353 -5.16909 17.837837 -20.11887 14.363508 7.484771 -7.24834 11.557573 1.311626 2.0248969 -19.349382 3.0293856 17.437454 10.143435 2.43593 -0.81672823 17.878458 14.644885 -8.814511 1.5527343 2.227808 7.4895782 9.68067 -17.587824 -12.148633 7.60668 -7.027423 0.00879211 -4.4740353 -3.9326282 -15.756821 5.386299 7.7078342 0.9935037 8.704288 8.599289 12.654791 -9.926013 -8.579073 3.3672745 -6.4371166 -4.647955 -11.5949955 0.46909642 19.777056 7.64848 -12.292044 -8.170952 4.6445975 12.091536 3.1486657 1.9177039 -3.1860874 -3.8233454 2.3903377 9.668806 -5.8336177 3.9930315 -4.2997503 2.8031523 -17.064602 -2.262441 9.154921 -0.5923284 -13.82616 2.9361968 1.60449 1.3405685 14.835141 6.8982368 7.59498 -8.485212 5.298832 2.2074165 15.322919 -3.9053447 3.2568889 3.7923331 3.7803066 0.9017539 8.757197 14.149621 3.8656356 4.2188115 10.416934 -3.488688 8.940034 8.485906 0.947157 1.5321888 -9.368027 -10.850658 7.3057294 1.8211635 -0.65212893 -3.101297 3.2660599 2.6564252 8.719688 -7.7467237 -13.064857 0.053450692 -3.9616733 -12.793135 -2.8641543 6.1111636 4.1117015 9.075177 2.317872 8.275605 5.6712813 -8.332139 0.07963525 3.5335011 3.9083216 -1.1135335 -7.4484525 -18.153658 -6.147724 -0.043589637 -8.414226 3.139738 -6.986906 -4.046516 -2.4634435 8.206854 -7.7331533 -6.436716 2.9675925 6.484201 -4.0439224 1.31313 -0.381115 11.97345 7.534769 -9.331604 4.0496087 -3.3181744 -12.086325 -1.6573672 -11.705332 -0.29609218 -8.47025 -6.5005965 6.5384455 0.23799866 8.173236 -4.389456 3.1180975 -2.5757844 -4.4563904 20.597015 10.930277 -1.6444339 -1.9961406 7.34125 -1.3895209 -7.2687283 -19.349783 -5.6270046 -2.482071 3.8771994 1.1879534 -9.423626 -11.8580475 -0.03060373 14.674308 7.2466245 9.391873 -3.4359345 21.249702 6.7489505 -6.4025006 -20.458973 2.8790865 -6.6555285 6.346387 10.957317	2-O-caffeoyl maslinic acid is a pentacyclic triterpenoid that is the 2-O-caffeoyl derivative of maslinic acid. It is isolated from the branch barks of Hippophae rhamnoides and acts as a radical scavenger. It has a role as a metabolite and a radical scavenger. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, a cinnamate ester and a member of catechols. It derives from a maslinic acid and a trans-caffeic acid. It derives from a hydride of an oleanane.
53359459	-2.260148 3.3107336 -2.1004682 -4.1344833 0.43611103 -7.773786 -3.2203076 4.3100553 -2.0943105 1.7810643 4.6793356 -6.7869077 2.2248135 6.1561284 5.427797 -0.73159796 4.5376205 1.4868169 -9.434532 4.456481 -3.8678625 -5.9934235 0.9607144 -8.169838 3.2983003 -1.0132409 0.64827263 7.442908 -3.1086445 -3.611078 -1.3508003 -2.9955494 4.165493 3.9833617 -0.32263863 5.255651 2.185743 2.9718652 0.23436578 1.7548659 -3.7574096 2.1039023 1.5304227 -5.495203 -1.6991057 -1.2513175 6.948434 -1.9856256 -0.91217434 6.8500443 6.3847136 1.1093754 3.0904198 4.130343 -1.4366803 0.1990861 -5.931403 -5.020578 -2.3649747 -0.77103245 -1.7035242 -3.197167 -0.67908925 1.1952367 -2.5792022 0.7372545 0.5526692 1.2110445 -1.6446878 5.191415 3.19811 0.8198672 -1.7665302 0.65598446 -2.6561463 -3.9658456 -6.1982517 5.645208 6.64535 6.992715 1.6776718 -4.8959026 -0.12669122 -0.1574278 0.4431312 -2.3226192 -0.437756 -1.1063076 6.991371 -1.5662692 -1.014563 -4.2939887 0.17036064 2.337409 1.5968988 1.8724185 1.595407 -0.5867136 -7.4490175 -1.0389858 -0.05041918 -5.4023676 -7.606959 -3.0757713 3.4913483 -0.06690511 -1.2407465 -3.760733 1.6752828 -0.7978267 -2.2159011 -3.1450794 -4.12059 -1.1290126 5.6527724 -3.7921984 4.849548 0.63463074 0.67787176 6.917796 2.2193627 -0.68916184 -5.0066648 -2.0906007 6.23394 -4.876697 4.553547 5.6774774 -1.7760445 2.124189 4.9015627 1.8464513 -8.75549 1.1229353 7.4818087 4.6056337 -3.2234945 -3.8137753 5.857897 5.9164925 -3.2582202 -0.9927645 -2.0068302 3.9183648 9.549341 -8.453421 -1.8357903 1.2128916 -6.44929 2.4692605 7.8483257 -3.974749 -12.237777 2.2075794 -2.4703245 1.924021 6.8958125 1.3474982 0.72497535 -6.547743 -3.790484 -0.70484316 -1.193878 -3.838449 5.934193 -4.1601562 11.083533 4.1177735 -3.877378 -3.699173 -0.44799596 1.1274955 7.1689053 -0.611524 1.6484693 -1.1697202 5.331849 1.822334 -4.7474136 0.7124347 7.824773 -3.1596217 -8.212883 -2.0149033 4.0379324 -0.86415184 -6.5740695 2.5306504 -1.5843029 2.2750962 6.541748 0.009847313 0.97392684 -0.5396215 -7.572133 -0.7585955 4.4119306 -0.8860862 -1.2546575 -2.1800203 -1.7562224 -9.115265 1.8758 3.5054255 -1.464393 -0.6926702 1.8480258 -2.0463727 6.309418 3.6949768 -1.089304 6.2317066 1.1689651 -0.83186924 4.6779585 0.0028194934 -4.2641797 2.136711 2.2499995 -4.235242 2.0808775 -3.4276762 -6.924981 0.39251503 -8.154342 0.44767714 4.469968 -0.15117222 0.52941024 -3.6575966 4.381634 8.409039 -0.08973308 -2.594821 -2.8190165 0.32755056 -1.6318909 0.24009502 -0.4594355 -2.2311273 0.7541523 -3.7425659 -4.199315 0.38750225 0.90771806 -3.793092 2.6150198 0.32927525 -2.9131582 2.6530824 3.42859 6.5963435 1.3547814 0.09293906 -4.4607205 -0.6666321 3.2914507 -5.6179433 1.3089218 -5.7325277 -0.7196752 -6.226247 -4.4108644 2.1347 -6.184561 -0.59397584 0.57669824 1.6937811 1.1315432 2.9404912 2.40886 -1.0103143 1.5854516 10.618961 7.516592 -3.2894387 2.3460286 4.256271 0.008466907 -0.42729253 -7.58555 -4.797352 -3.301248 4.5482526 4.3971825 -4.888235 4.450979 -0.010078445 5.475683 -0.27079034 3.4448261 0.44163004 5.0208526 -1.9691458 0.99166775 -4.491526 4.1105146 -1.8081946 3.693705 5.0264735	2-hydroxy-6-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]benzoic acid is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is an aromatic ketone, a monohydroxybenzoic acid and a member of catechols.
197189	2.8364143 11.8490715 -1.8664385 2.3153903 2.2996683 -20.553753 -4.796732 1.1401374 8.707926 6.2123184 -1.4606671 -7.2595377 -10.746241 5.0659795 1.1799384 -0.6669604 5.4914265 -6.826672 -28.67128 13.259952 -6.163871 -15.377505 -12.076196 -4.6833982 -10.769215 6.049539 -1.2153665 8.177017 0.30521452 -5.943311 3.1462078 -0.8786226 3.8393736 12.517063 20.539911 -4.5638776 -10.424507 10.837408 -0.05297852 -0.7690984 -14.402824 6.396706 0.05021166 2.4547713 -5.962914 -1.5906329 -3.5992017 6.1396613 -2.9825394 19.882559 5.89636 -6.190325 8.784024 1.0012121 13.300888 1.1666327 -4.220067 7.8566837 -7.3433533 -5.5251966 2.6472929 -6.372775 2.1151063 11.481359 -8.20132 -0.72411144 4.834594 8.001198 -2.6098735 -4.1458716 1.5531745 8.593459 -14.345059 2.7970324 0.6950213 -6.9335976 -16.389978 14.197724 2.3796816 7.7904615 -12.91772 -8.237345 -5.3470397 7.4899416 6.104267 -5.447651 7.936974 1.8965391 12.32874 -5.797996 -1.9143797 -0.65101546 -4.4161386 4.391501 -5.7760725 -4.890708 7.08439 -2.0539744 0.9731817 -3.659943 13.727602 -1.0903423 -13.344546 0.5775299 12.689244 2.1305459 1.7301742 -2.091966 -0.66088104 6.527548 -6.992185 4.8498836 2.9015975 0.3026177 20.364075 -11.421785 -0.26877916 4.998018 11.672671 8.623198 7.62769 0.7632033 -17.20618 -1.80981 5.395322 -20.695019 20.838531 7.840905 -13.102669 6.901539 5.4743104 1.830825 -12.042829 19.03127 24.63694 3.2622337 6.601326 -0.94761354 12.032459 13.239129 -4.1987963 -2.0812767 2.2652674 3.6419315 21.803198 -4.0884614 -10.846315 22.666096 -14.952998 4.0101576 11.576443 6.7200727 -5.458042 0.7316946 -2.919503 9.421234 23.238766 11.180441 16.655855 -5.8022656 -19.137365 -2.5104384 -10.816749 0.43131626 3.7284265 -5.5563855 31.113619 9.181792 -10.598595 -3.5344458 6.616147 9.483002 9.433637 -4.153242 -0.57454383 0.8142811 11.872407 11.605815 -2.796043 -3.5069997 -11.513234 2.6839535 -10.386143 -4.4682407 5.187479 -1.9639361 5.117442 -13.349234 7.1176815 -1.243338 7.5103693 6.298831 2.3503423 5.4633145 -2.5711029 9.768304 0.584877 1.6538321 2.8096154 3.061946 -1.4567415 -5.7914176 6.8945203 11.751053 8.996022 -0.6462867 -2.3354392 1.4392755 -0.6956342 9.27922 2.6013005 -1.0970305 -8.262059 -3.8605254 -4.059849 11.469882 0.6475577 -1.4799695 2.813842 -5.4422626 -1.5813948 -5.7456627 0.35810205 11.197864 -7.8744154 -12.422149 -15.055958 -3.4993336 2.5857546 6.182183 0.36439922 3.8449514 2.793899 3.7584314 -2.148079 6.855304 15.757265 -0.90014935 -9.634622 -6.4190636 -3.839473 -2.8896465 -0.5252659 2.3580418 5.211822 -1.3531942 0.7805211 -6.5155325 -0.66958225 -3.5043352 3.9346945 1.791176 -7.1959443 8.414464 7.2194486 12.428887 0.24740416 -20.820217 -2.3954709 3.516288 -7.689014 -4.81226 0.36221465 -4.248493 5.880946 -6.5296965 8.767913 8.008229 9.555635 0.6955961 -1.8293617 2.522211 2.1324172 -3.3284943 15.303997 10.334879 -0.12300144 -10.136964 5.3908763 6.4819403 4.0970697 -10.315688 4.0809646 -0.16283819 7.231767 -13.7121105 -5.571034 -2.9594111 8.667425 0.23185451 4.594528 -11.33526 18.286667 -0.7313209 4.696263 -17.45395 0.5020118 -3.260336 3.515093 5.159114	Nebramycin 5' is a carbamoylkanamycin that is tobramycin bearing a single carbamoyl substituent located at position 6'' (on the 3-aminoglucose ring). It derives from a tobramycin. It is a conjugate base of a nebramycin 5'(5+).
129011029	4.7676954 17.364046 8.474814 -34.421066 11.416794 -27.984911 -8.551738 25.075365 -20.651108 9.539265 18.688078 -32.30006 1.7242792 -19.905643 -12.637904 -17.21654 -7.407282 13.509296 -33.881393 2.7446504 -26.796892 -17.674883 -7.1016116 -47.111065 -8.869544 26.648075 9.480635 25.439344 -23.255676 -26.427616 3.8053634 -20.630693 -1.6173847 26.460058 20.300781 21.913654 -20.55662 46.375248 -3.779053 36.945778 -9.50539 -27.85664 -5.2536745 -4.518075 -46.387115 -2.3734632 -10.035597 18.944294 -7.9129963 30.84602 25.334494 14.905875 15.744101 22.906563 22.967659 -22.961296 17.731966 -1.2675759 1.8739761 -13.951142 -9.750719 -33.230278 20.143824 39.366425 5.1351748 10.960888 6.4207816 2.0703804 8.243837 -0.078503 -0.18136561 5.2508936 -25.674007 18.61559 -15.747541 1.1416764 -11.11256 12.9417715 4.974077 15.2335005 -38.049103 -13.091114 -5.1679173 30.274141 17.566353 -6.596945 11.407274 21.012447 43.133762 -14.077989 6.0840597 21.763775 9.993074 7.0835624 -1.6067163 -4.3460402 6.4448905 -5.2781544 9.510067 29.183613 18.762737 22.445913 -19.4414 -9.067937 -23.675852 6.320412 2.3513227 5.095369 8.542105 38.976227 -25.849798 7.448493 -31.783867 0.5240876 5.2230463 -8.123977 -1.9645563 17.890749 21.018099 34.42428 36.53709 9.8950615 -30.400797 -4.4812994 17.10198 -51.06906 38.059525 46.34102 3.3409514 24.139517 50.472027 -17.324686 -18.2302 29.645403 29.658638 -11.579834 5.0007133 6.8792257 57.937416 -1.4101448 -20.127277 -1.8569432 7.787442 26.23809 45.780087 -56.968052 -18.754648 42.966946 -37.8223 5.491423 16.40424 2.2153647 -19.523605 13.00228 -20.116587 11.623737 32.402817 35.386906 53.21929 -8.236248 -45.416183 4.9971857 -25.759329 -32.298084 24.860886 -10.417326 37.103294 31.54654 -21.41703 21.760736 8.026177 31.177258 -1.5914525 2.990376 -7.205317 -10.81986 60.155514 31.346266 -56.343567 -60.675507 15.37794 -0.71155465 -19.80442 10.529869 31.580294 22.081306 -7.1795053 2.8599405 23.444859 34.740322 21.740442 47.488564 -5.1303053 -10.326151 -10.443297 6.231483 5.156597 27.346798 18.458256 0.4294135 -30.816784 -14.483614 14.948253 20.672419 3.5457957 -27.003391 10.769372 9.752375 6.519087 10.25137 -12.1364355 -1.0685995 17.532007 -29.60367 4.098604 6.4336596 -35.562958 -7.2463937 29.97433 -7.0375648 -7.20013 23.426054 -21.651571 20.924799 -67.419014 5.6435986 -19.7287 5.1919155 -30.493675 28.433043 0.21714985 8.082861 -33.25166 -18.782036 6.6490555 11.118792 43.314785 1.7785951 -12.992838 8.09505 6.350818 -6.661602 8.850149 -8.395143 16.260721 0.68232375 8.615322 -10.071953 -18.331072 26.584208 31.499939 2.332254 -5.213909 12.084966 -1.7822585 -9.296064 31.9254 -31.440367 -12.590422 -13.484999 10.163981 -27.745823 -3.544696 -13.0664015 24.673113 -1.3593569 10.526772 -8.873267 35.282513 -16.081907 -19.880184 -7.094194 12.982335 14.827806 18.115583 28.607992 -15.154368 -13.469652 14.138489 -11.668922 -22.041447 -6.1271553 -8.96054 -3.8866692 37.919136 10.449596 7.124712 0.08927599 22.663832 10.374082 44.19719 4.429318 27.045876 -5.853176 9.172438 -33.66695 19.690706 -1.1987381 19.912941 19.93445	N-palmitoyl-S-[2,3-bis(palmitoyloxy)propyl]-Cys-Ser-Lys-Lys-Lys-Lys is a triacyl lipopeptide that is N-palmitoyl-Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. It has a role as a Toll-like receptor 2 agonist, a neuroprotective agent and an antineoplastic agent. It is a triacyl lipopeptide, a pentapeptide and a lipopeptide antibiotic.
443823	-1.9647208 5.5021605 -3.226294 -5.122708 -2.2983868 -8.292507 -4.107055 2.7617729 -0.9956759 0.6794869 6.774058 -9.9501505 1.5591908 9.252054 3.6909387 -1.9079734 6.043839 2.7713816 -13.490011 4.5214796 -3.7259722 -8.062955 2.0952384 -7.748992 1.4583374 -2.2725773 0.5296216 11.072932 -3.5570953 -5.741597 -0.8369243 -3.08458 1.9708736 5.4805584 2.4414532 6.9650393 -1.1317867 4.3414445 0.46265408 1.8188711 -1.6087056 0.5948664 -0.38284358 -8.686807 -2.02791 -3.143728 7.220361 -2.796476 0.8610593 7.5306215 8.212375 1.3220383 4.1295905 6.50011 -1.6635913 1.4450171 -3.9260883 -6.038387 -3.083829 -2.8234618 -3.7293212 -3.6117449 -1.5151771 3.4765646 -3.8840632 0.473749 3.2237387 5.010809 -2.0200086 7.912396 3.3523564 1.6767118 -3.337689 0.044977512 -2.8945937 -4.92895 -8.843041 10.33614 10.002374 12.741388 -1.8869067 -5.664129 -0.93736285 3.0991995 1.7032822 -2.6104243 -0.33599767 -2.8823924 10.943673 -3.9233682 -2.2246215 -3.4646285 -0.80242187 2.3418067 0.6067343 4.5400476 2.7331614 0.6802121 -5.0625925 -0.2886836 0.2613371 -7.9585433 -10.029274 -4.6033764 4.5395517 -0.74098396 -1.3948216 -4.1860213 0.4195453 0.9244014 -4.5669236 -5.504605 -6.2199497 -0.64833915 6.0226912 -2.1807222 2.982497 0.14059414 2.4789648 7.7840934 5.5629425 -0.7896636 -6.7238445 -2.0634093 7.886136 -7.6692605 9.05334 6.526032 -2.562035 3.7235172 8.318495 0.29146853 -10.853671 2.7448225 11.166683 4.1157203 -2.3677857 -1.8043945 7.916972 9.641852 -6.0205584 -2.218209 -6.341104 4.8242307 10.734636 -9.329955 -3.7688522 1.7180715 -8.118634 2.0119267 9.173651 -3.7636867 -17.998957 4.348373 -2.4002945 1.142356 8.467099 3.5168517 0.9883293 -8.430135 -5.5567837 1.7028788 -3.2790456 -4.9462385 6.947194 -5.8050632 13.28041 6.139874 -4.1640725 -3.5253758 -0.94530344 3.821034 6.575782 -1.2439834 -0.24954347 -1.9403675 7.51933 3.0170095 -4.7128053 0.034442082 7.1843853 -3.0150075 -8.361014 -3.4048097 4.149256 -1.927524 -9.488234 7.302627 0.6429368 2.4986124 4.8147593 4.177117 2.3206546 -1.8517396 -7.402144 -2.6284702 5.84974 -1.245106 -0.62975645 -0.76874125 -1.4434971 -9.424098 2.8459253 4.5309076 0.35912904 1.2055769 0.9622963 -2.8020751 6.9229617 2.875103 0.29813528 8.2105255 1.6370579 0.6219608 3.6493561 0.47248575 -3.1028974 3.7195795 2.34857 -2.977315 1.511313 -4.1160808 -4.962467 1.9440918 -10.470966 0.12481044 6.036827 -2.0163429 0.5278503 -4.932129 6.9191933 10.232911 0.7218244 -4.8931293 -0.91717434 0.1285387 0.09066314 -1.0437859 0.4883311 -3.6877196 -1.0178558 -5.638044 -5.493774 -0.72858644 2.399628 -4.6113596 3.3615181 -0.29241756 -3.4403412 0.4961388 4.8175225 6.3033414 2.2510982 -1.2068979 -3.0785 -1.7413077 5.242482 -5.57911 2.3330376 -6.0644217 1.0828269 -10.079401 -5.353835 2.7913558 -3.5628982 1.6528448 2.6279666 1.7910055 1.992421 2.06907 3.0619853 -2.2203228 1.6703593 12.393759 10.948378 -0.90749216 3.4634273 2.5728793 1.3289285 -3.2379122 -12.951739 -5.890641 -6.4086924 7.6098704 8.11393 -4.9746623 4.153239 -0.2883146 8.599678 -0.41667622 3.6112342 1.3595424 8.744334 -4.681493 1.4272212 -8.2995 4.479861 -0.3696663 2.9147193 8.670838	Dihydro-nogalonic acid methyl ester is a dihydroxyanthraquinone that is chrysazin which is substituted by a 3-hydroxybutanoyl group at position 2 and by a 2-methoxy-2-oxoethyl at position 3. It is a dihydroxyanthraquinone, a polyketide, a polyphenol, a methyl ester and a beta-hydroxy ketone.
9543774	5.232864 12.058268 4.855557 -13.673716 -0.4429114 -10.003992 -9.007308 6.7890153 -13.41755 9.929337 16.917736 -12.719667 5.5914 -3.012918 -0.7874837 -7.3083563 3.7248485 12.765079 -19.69373 0.9453746 -5.664475 -3.3485472 2.1073246 -20.87478 -6.9423075 11.750416 1.7010264 19.141403 -10.348773 -11.014782 2.005309 -10.962403 -5.5474825 9.341283 19.449678 11.884512 -6.415673 23.1193 -1.955387 12.089889 -1.1913279 -17.076532 -2.9526594 -5.7782917 -18.08874 1.8752897 -3.4713109 6.9620533 -4.0804276 11.972507 15.336011 9.048909 12.640658 10.3491535 7.7056985 -13.166011 0.19277623 -0.568296 -0.0069988966 -6.995937 -2.2757812 -19.395926 -0.11236539 23.934145 8.969714 2.0853486 1.8983152 -1.8416598 9.775302 -9.594178 2.5928092 -2.5554965 -8.7465725 8.375159 -3.9050565 3.084789 -4.846547 14.513609 5.738944 3.9978034 -11.038548 -0.5518716 2.1412442 16.225046 4.975654 -0.03043217 3.457128 4.3263206 23.357193 -14.920913 5.564781 9.190763 13.653184 -3.4851406 -1.2836459 -2.4318883 2.45109 0.83128303 8.501051 11.020955 9.861737 5.7216372 -10.286511 -1.8387893 -17.416084 9.95644 1.7171082 1.4590496 7.7190166 16.35088 -8.536769 6.7885103 -18.666239 -6.1941113 0.38331914 2.117105 -9.622451 10.670097 12.236917 17.108028 24.198418 4.0308204 -3.8240373 -0.33749446 12.78035 -33.01971 16.364597 24.320467 -2.0466578 16.98672 20.870914 -14.035745 -8.257114 7.9275017 15.824478 -5.9254584 7.5545087 4.353286 24.794651 4.4580693 -11.1783 1.255381 2.6284082 8.609741 19.942324 -30.181969 -8.46516 20.53173 -16.846395 0.57945806 2.7328305 -1.2312406 -16.457827 5.0532274 -7.8780823 5.8119497 7.4331684 19.451078 29.791298 -4.559373 -21.421501 7.03627 -7.890145 -12.853196 16.09973 2.2515483 9.467755 19.159088 -9.401061 13.992387 6.50779 15.534833 -2.5408347 4.7138453 -3.5989342 0.764195 25.497332 8.686842 -20.09289 -18.414865 1.6384745 3.8535933 -9.071422 2.1249342 13.642176 7.019482 -5.340375 0.44372165 9.688792 15.424333 3.5248227 24.339853 -1.8502684 -1.8784722 2.0461311 5.307391 7.776603 11.780256 10.47158 5.0825467 -8.338795 0.70217067 6.274448 4.5644164 5.598695 -12.802708 1.681992 -3.4914808 2.329751 -0.13943833 -9.098409 1.4151227 12.129875 -18.558308 2.8446324 -3.747311 -6.5421963 -8.205741 16.780237 -7.244811 -6.9857526 15.732591 -11.771734 9.831545 -34.385258 7.3432097 -12.586342 -0.002759464 -11.669471 12.218019 6.3024683 4.223034 -7.1409097 -11.475272 4.1423492 1.9698073 22.712349 -2.3272157 -12.744022 -4.540622 -3.6088805 -4.3350425 5.7368126 -5.2393546 3.3122034 7.888487 0.8700052 -2.3179588 -7.8048506 19.892033 14.340534 -0.17585318 -3.0728796 2.1368537 6.6156764 -8.512556 15.355093 -11.445786 -14.564298 -8.921824 5.7137623 -11.106962 -3.331799 -8.2663145 9.365334 0.8928697 5.2478547 -9.704912 15.606467 -6.593994 -10.443023 -6.354677 1.5245547 5.0345073 0.27478197 25.423399 -5.8659225 -4.806943 15.362678 -8.624677 -11.743933 4.8123693 -6.5836644 -1.1194373 16.123613 12.177176 3.3332279 -7.488553 13.266315 12.870461 13.385719 4.367569 11.91318 -1.6987482 8.960659 -9.568262 8.680019 0.047155723 5.0097294 7.783464	1-alpha-linolenoyl-2-[(11Z)-icosenoyl]-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (11Z)-icosenoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:4. It derives from an alpha-linolenic acid and an (11Z)-icos-11-enoic acid.
129626715	-0.24883318 19.772118 10.933718 -16.61295 5.703029 -41.877335 -2.2414021 10.272139 7.62232 13.796631 11.683277 -22.88596 -12.938775 2.411343 5.766341 -13.025735 5.2803154 -3.9705448 -56.62759 17.195002 -20.595446 -32.48267 -18.501564 -33.957016 -19.645456 19.141256 7.3135962 25.620853 -9.154515 -20.476797 7.403519 -13.592799 2.9387085 25.943264 40.808308 12.62434 -18.675825 43.805775 -0.5858854 14.460937 -21.559757 -11.959764 -4.3259616 -1.4420911 -24.007326 -0.77599704 -7.228851 19.091902 -3.6522198 48.115772 25.938364 3.0162458 28.71768 13.795657 35.250923 -14.424341 -2.5442634 15.435795 -4.25696 -11.107894 3.7264538 -33.26298 5.403687 32.62564 1.7171865 1.2945787 6.8578553 2.8931012 4.91863 -16.998035 0.55980384 3.595589 -26.74829 18.297894 -5.2739253 -9.302348 -31.28645 29.022835 0.83908504 7.217112 -30.833931 -15.317677 -7.561501 19.762653 14.448494 -5.698643 21.136091 10.341982 37.629875 -17.18852 3.340829 12.796714 10.507706 3.8541527 -1.6461307 -9.87732 16.516571 4.928238 9.534626 9.972335 27.44034 8.454831 -32.371017 -2.4447925 -1.7160786 16.55717 -0.23761265 6.044561 10.111214 27.019861 -22.511312 20.798107 -10.206948 -6.8535666 27.266447 -18.211021 -12.253594 17.90845 28.958517 32.879818 38.46829 14.056249 -31.854671 -6.2425165 21.18147 -61.61875 41.497223 34.955467 -18.214748 26.013481 22.595356 -5.8043075 -28.636202 36.734253 47.801727 0.7030929 16.609804 -1.194718 52.608524 20.682043 -26.446657 1.7626264 8.467573 18.279533 58.51737 -43.848396 -22.637026 49.102207 -37.729115 5.3837175 20.457495 6.264212 -28.292297 13.793175 -10.718077 15.913608 40.67022 37.83979 62.176437 -8.5359125 -50.36541 5.830364 -26.232153 -16.205465 26.382954 -1.0581963 57.06174 30.980476 -27.525446 14.651862 20.168901 36.5954 10.607136 -3.2543972 -11.065979 -1.3655859 50.497746 32.79968 -31.000416 -31.51486 -15.303978 7.566588 -25.836205 4.5618315 16.702679 4.1587353 0.45400777 -13.020263 17.27935 17.268818 16.317558 33.152313 -2.0509772 8.843303 0.67610526 15.255468 4.6636314 15.275983 15.150204 7.0533857 -11.310306 -5.0199203 15.61257 29.16261 12.2408695 -17.847801 -2.259849 1.2718058 -0.61265606 13.287772 -4.9094353 -6.9569173 -1.1054621 -25.26775 -8.0689335 13.479815 -17.89462 -3.9409885 24.784885 -17.030237 -10.217 12.195102 -11.456752 24.610733 -42.12535 -10.340484 -26.928259 6.330193 -6.598371 25.809517 -1.4738989 7.2721624 -7.267816 -7.38944 -1.1000972 2.6308703 38.6138 -0.3863985 -33.07989 -8.572103 -6.043642 -8.640686 7.5177007 -11.4627495 21.39672 12.2117 6.902726 -18.097378 -12.897642 13.533338 17.592499 3.9397483 -11.725732 14.266956 13.329381 6.0440607 13.028845 -38.157078 -24.582376 -2.9874985 -6.94188 -22.69209 2.3191607 -11.773061 14.904903 -7.9534554 14.177732 -1.9948463 33.498978 -11.6519785 -8.894819 -7.1071205 4.1855288 6.6958575 26.772373 45.603203 -11.454347 -18.392635 27.919817 3.1527526 -10.085439 -5.115855 -1.1998852 -2.3441734 35.237164 -6.0118585 -7.1235714 -6.5459795 33.523388 17.239252 26.37585 -5.2980566 41.08431 -3.8281343 14.9021435 -38.913914 5.7244706 -6.3174515 22.937923 15.791511	Lactogangliotetraosylceramide is a glycotetraosylceramide Having N-acetyl-beta-D-galactosaminyl-(1->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)]-beta-D-glucosyl as the glycotetraosyl component and which is acylated on the amino group by a tetracosanoyl group. A leukaemia-associated antigen with an unusual branching structure. It has a role as an antigen. It derives from a tetracosanoic acid.
72193806	7.7224684 24.579226 5.1007395 -10.429729 7.434888 -27.703737 -5.3712354 17.328253 0.185893 16.875666 20.251095 -19.202707 0.59819615 8.393291 6.0119853 -9.976998 8.664383 3.5039966 -40.091755 15.035256 -21.487982 -19.441454 -17.857933 -23.900671 -18.940735 11.0562525 5.3566723 24.863861 -10.800493 -17.5352 0.7882192 -3.5216699 1.1256909 19.238548 26.55882 12.692197 2.0541296 26.59539 -1.401014 7.2155814 -12.164925 -5.5274315 -6.4663315 -8.826964 -25.678892 1.3262957 6.171716 2.3691401 -3.1869755 14.48624 24.874912 3.608933 16.764793 14.443732 20.295603 -10.272334 3.058852 -0.017531097 -7.4262285 -16.454319 4.373858 -20.137213 12.339218 25.786417 -1.3398101 -0.34113064 6.386186 0.56886935 7.9084773 -0.2680588 2.1959429 6.1835923 -23.993313 12.599046 -1.9311216 5.335578 -18.718653 15.040802 8.195191 7.838451 -13.013953 -8.962563 1.0613111 15.680037 3.5095625 -4.2186804 13.702735 7.2052636 24.928207 -15.373629 -2.7835326 1.3162177 12.537472 1.7343817 -6.3968143 -1.0937179 13.672845 -2.4309976 8.691964 7.1703343 13.765264 11.475143 -15.878037 -3.3283038 -6.130222 1.6654599 1.0186869 2.2184231 10.179781 27.54974 -21.517832 -1.9916135 -19.409336 -5.047989 13.544865 -2.8033311 -6.9104495 6.962977 17.878138 20.097912 26.118942 0.96005106 -25.787937 -0.23664494 15.429264 -32.95529 33.944588 24.273893 -7.0732846 26.412453 21.202028 -4.372383 -20.85069 21.607468 32.083675 -3.7283094 9.839915 1.5201968 35.800064 17.191578 -5.8426924 -5.2800217 5.702281 19.912111 34.104877 -33.518448 -9.658169 32.850105 -29.925747 4.2532163 16.505865 -0.91376495 -30.101414 6.7475796 -10.397185 7.966122 22.023619 27.574978 34.02366 -13.3443165 -21.292507 4.1852646 -24.404524 -14.264925 14.788941 -9.937858 33.1262 18.203255 -18.001987 2.6139226 8.031384 18.001013 11.946028 -4.8603644 0.22901043 -5.173759 33.49184 12.158244 -9.679364 -11.273189 1.883721 -1.2164162 -10.095437 -1.4443152 21.05307 4.7185574 -4.205897 -4.9323974 7.383622 4.3749785 16.654566 20.650944 2.1536267 -5.8284044 -3.5004687 10.975091 5.4721184 0.3290113 1.4833368 -0.30755025 -9.912025 -9.873735 14.444896 16.327274 5.6258116 -1.7264479 2.6321173 -5.9130464 13.449651 12.452173 2.049027 5.7536654 4.9302025 -3.361648 1.9691238 9.938963 -7.696262 5.1412 18.023043 -5.514184 -6.6653357 -2.277547 -11.091332 11.612024 -29.65518 -7.2990923 -11.485565 1.6600097 -2.446698 3.286296 1.9235368 13.886587 -8.857594 -8.938416 1.2451131 1.5998101 25.546772 -4.9167576 -8.533296 -7.847156 4.2440715 -1.3656883 0.9606164 -7.196466 14.254691 1.7337065 0.42460108 -10.094603 -7.346767 6.624937 19.987543 8.464401 4.4810576 3.3449829 -0.85645366 4.631837 10.942532 -24.396738 -11.21307 -5.4335713 -0.89957803 -13.284731 -6.23534 -5.736958 9.659465 -2.4851432 11.866028 -1.4592094 15.209867 -8.6493225 -3.3742619 3.155759 11.573321 -1.1309681 21.90106 15.094509 -5.603233 -14.321436 6.052475 -1.6879734 -3.4690888 -3.9041326 -10.175721 1.0192156 18.574503 -5.2834806 0.94746053 -8.758949 13.899419 -0.5595119 17.886866 -2.8736086 19.141386 -7.2527003 5.095436 -21.368717 0.76295453 8.948408 7.997624 9.903628	(3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z)-3-hydroxyicosadienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA(4-).
70678573	1.0792438 12.571239 2.4971142 -0.5243567 1.0680754 -23.32499 2.2491422 7.3237395 13.101149 4.1644654 5.173405 -7.4001403 -7.0081787 9.305067 2.113726 -5.5209026 3.4060533 -3.9392557 -23.2335 12.31854 -12.011527 -15.959753 -13.729643 -6.62858 -10.328203 1.6224946 1.211728 8.582931 -2.0571911 -9.616558 -1.3725382 -2.9073317 4.251914 9.870096 17.337585 3.4707987 0.9724014 9.360405 0.757761 0.56355625 -9.829494 6.4406347 -1.24841 -3.8951447 -8.05007 1.2041377 3.437751 3.3257117 -2.6729507 10.497823 15.782896 -3.8924687 9.479816 5.6014614 15.31994 -3.9409304 -3.5182023 0.82862705 -8.657525 -2.9310167 5.1577106 -5.009964 3.574243 5.330236 -6.7512 3.3797262 5.6105576 4.4122696 4.140613 -6.1499076 3.6032512 6.659004 -14.314099 3.562465 -2.4294422 -4.725567 -19.4379 9.908958 2.3670688 4.976603 -8.208388 -12.859942 -3.3589764 2.4814672 1.4893265 -3.3302689 11.321233 7.186537 8.700137 -4.8046255 -2.8790586 -1.0668441 1.5365579 4.779645 -7.718587 -0.6486511 12.368732 -0.6503663 1.9958661 -3.1869962 8.012597 1.6058625 -15.45153 -2.0068204 5.5824413 -0.44321334 0.6290396 -4.1091847 2.632927 11.026197 -11.383785 -1.2675054 -1.3062073 -0.8866004 17.105228 -4.6854677 -1.2064961 0.52972734 12.628952 8.246354 13.130254 -1.1262789 -18.004057 -4.693982 9.528424 -19.54717 21.509958 12.451173 -5.573445 13.432971 4.533061 4.505694 -16.415968 15.995721 24.545107 4.0522466 10.565888 -1.0545232 18.881386 15.724903 -0.8698294 -3.868051 2.52729 8.314802 25.149033 -9.585306 -3.4531202 20.926226 -12.698576 0.8504845 11.335857 4.1214027 -18.40669 -1.0978012 1.1395314 5.0366693 18.58556 10.959243 16.739813 -7.336182 -15.6607 2.271474 -16.190836 -3.9003408 6.3385634 -10.282223 28.142157 8.261778 -15.926318 -1.5890205 8.772555 10.423775 10.357836 -4.383214 -1.5581405 -3.5449665 17.10089 10.885635 3.9804366 1.3386114 -5.838958 2.253753 -10.626716 -1.6086439 3.1057246 -5.5542073 0.0495653 -5.196239 2.4568229 -3.5035408 11.682749 7.84893 4.801681 3.150553 -5.3711967 6.207825 5.2247005 -1.9978746 -4.3151054 0.034912564 -6.39351 -7.100063 7.203817 15.911738 6.9682393 4.6551614 1.9191277 -1.5326499 5.948138 10.833267 2.535454 -1.7394774 -6.020971 2.0488973 -2.8958006 6.8374057 -2.356671 2.1587033 7.082565 -3.4501574 -3.4261854 -7.4616117 -5.988256 5.7719455 -6.820346 -11.171315 -6.8436174 -1.0365834 1.7823607 -0.7835171 -0.5619094 7.419372 0.89310735 1.125681 -2.6210275 -1.0379738 12.082149 -2.6847148 -8.568251 -5.438654 2.3121898 -4.5387807 -5.3275957 -4.8624477 9.460578 -1.1635863 4.005212 -3.8810902 -2.4224935 -2.6547585 8.118726 5.7005806 -1.1411964 4.3809333 2.91604 11.017637 0.850179 -16.196014 -4.9408293 1.6374837 -3.825115 -4.3784 0.057688028 -0.6197664 1.212647 -4.3264275 3.5980675 4.1492333 8.036436 -2.793763 1.6853861 3.3548975 7.1823945 0.061501026 16.774216 11.639226 1.9998984 -9.902578 2.9659023 6.248853 1.4120216 -7.4944324 -4.3367777 0.052089915 9.733648 -10.6033 -3.885891 -7.179843 9.547843 1.0100737 7.857299 -5.162944 17.39379 -6.296698 3.6824727 -13.645202 -6.641622 -1.5284092 7.504757 6.7252893	UDP-N-acetyl-D-mannosaminouronate(3-) is a nucleotide-sugar oxoanion obtained by deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetyl-D-mannosaminouronic acid. It is a conjugate base of an UDP-N-acetyl-D-mannosaminouronic acid.
16752673	6.574516 24.509209 -0.9515847 2.8798347 3.9156246 -26.751312 8.8773365 13.05357 11.760531 7.949093 10.108304 -7.150787 -7.0811048 14.220802 2.6645756 -0.83819664 7.985524 -1.1913257 -28.331177 21.918016 -15.993182 -17.382874 -20.654896 -3.1878572 -17.239233 1.835765 -0.005795747 11.186132 -2.5950315 -2.5909364 -1.9053018 5.5433655 4.180479 8.984498 20.58965 2.8229837 5.0424886 12.550254 -3.235117 -6.5029197 -13.003932 8.785655 -9.870629 -9.854907 -16.309954 2.3251855 6.103478 -1.4019232 -2.4162185 5.652039 18.445835 -3.8359082 10.712768 6.821513 20.183205 -4.495103 -3.7676494 2.8333454 -15.841524 -12.551786 7.7162924 -10.651882 11.306891 22.312126 -4.535833 4.9220796 0.8205488 1.6733372 8.84919 0.49257714 0.341844 9.090423 -22.581116 11.189207 4.584933 2.238355 -21.234812 11.888998 1.0873032 4.830306 -3.0382614 -8.752602 -3.4575336 -1.3217404 -4.9555974 -1.3594232 17.616625 4.4020576 14.456718 -5.891595 -4.262312 -3.1226978 5.121094 -0.95530844 -8.525931 -0.68897736 21.765085 -6.962638 11.352738 -2.105699 17.247332 9.848821 -17.440033 -6.2442093 0.15826663 -5.749941 2.093991 -0.5611285 9.842007 13.336084 -15.768404 -3.6158388 -2.2089016 3.306612 14.051017 -4.4332047 -3.7110975 -2.168699 10.558969 6.0581064 12.642827 4.50725 -31.403166 3.1113935 5.681238 -14.483143 20.219397 13.564675 -7.6914086 14.718703 7.086856 7.816366 -15.80972 17.89748 27.747486 0.34803203 20.175533 -2.7281806 19.82267 14.904167 -0.1156349 0.73559415 -2.1792634 8.414597 24.867085 -15.4634 -4.979772 24.687164 -18.052706 6.6978726 19.506136 4.327521 -23.100563 -2.4315622 -3.4710145 11.960982 24.884556 19.275055 21.819853 -8.371858 -11.600469 4.3286166 -24.450342 1.5298674 4.3716493 -9.778853 31.5999 3.1459389 -16.858032 -4.818896 14.502597 17.80786 13.3512 -5.490121 -3.717462 -3.9805462 22.267143 7.8468595 8.755105 4.1346235 -8.750209 0.73495924 -8.705778 -2.1073203 10.699668 0.28216457 9.108307 -8.098895 1.7539369 -6.6111207 8.182851 13.204637 11.590555 -4.5811734 -2.6435618 10.44119 8.725323 -2.59929 -13.194415 -1.8393795 -11.1614275 -7.7808185 16.866545 12.924104 12.699608 8.766456 -1.7311728 4.314924 9.937808 20.121101 5.498326 -0.33889225 -7.6488976 0.8777836 -3.2122355 4.374134 -4.500751 8.913574 17.335909 -2.4752016 -13.847242 -8.923528 -0.2268466 11.862199 -3.3600826 -15.863439 -8.638122 4.245802 0.45904228 -2.0125022 0.7638859 10.033718 -3.7793846 4.6571097 -7.1523156 -3.532844 14.512723 -8.659023 -9.784906 -6.479553 0.44865894 3.9827647 0.42304784 -3.3906188 15.678679 -4.3446126 -9.027763 -7.9216547 5.56629 -6.142383 4.0397897 0.54352015 -0.94951123 4.0236044 3.2657144 9.324155 -4.8684254 -19.664099 -3.7486415 8.3513975 -7.9350185 -4.8099694 0.8844922 -2.4300873 9.852885 -6.805325 8.368562 -3.3438148 1.6587485 -7.997018 0.21303165 9.801164 8.607094 -19.818647 18.557568 14.140806 -6.9645333 -22.978203 0.92309225 5.05741 13.269936 -11.656819 -11.077608 -0.6208982 5.7705545 -17.5009 4.869564 -7.9121494 3.0423555 -6.095592 1.5388876 -15.922361 9.799448 -5.6875606 0.8084255 -10.205252 -11.483849 5.8620605 11.032964 8.270461	6-diphospho-1D-myo-inositol pentakisphosphate is a myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 5 as well as a diphospho group at position 6. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol.
68276	0.87873465 6.5089207 -4.109616 -3.61869 2.9960146 -3.301519 -7.7570744 2.4024007 -5.1546106 3.5632486 6.4567995 -6.263239 1.0619518 9.469781 5.3717823 -3.724716 1.520713 0.2308395 -7.68972 3.2548134 -4.4152393 -3.498522 0.6552542 -4.2297974 -1.4056858 -0.4367169 -2.3095763 3.3338394 -1.5248032 -5.6616383 0.24665621 1.2130278 2.272515 5.07345 1.0454786 4.4890475 -0.3298851 3.2779891 1.2050159 -1.6398336 -0.892959 1.9224515 -0.1530045 -2.63732 0.26601508 0.11394693 9.905628 -5.661472 -0.85782874 2.4027672 6.7432404 -0.69325453 5.2096767 3.8774724 -0.32126182 0.48327452 -1.3391854 -3.3149447 -5.1427794 -0.29927194 1.9373301 -1.7615523 -0.0019592643 1.2774732 -2.6710443 1.3920907 0.7822726 1.7047763 -3.5746875 1.8847005 1.0099667 -0.06706646 -3.6281643 -0.0743798 -3.0463192 -1.2257985 -4.784398 4.0839014 9.057938 3.8797166 2.122816 -3.792108 0.2977628 1.8203833 0.19626942 -0.18231133 0.24782285 -0.38093907 6.5040693 -2.1508677 -3.9012442 -6.6926312 -1.0392811 0.6868845 1.3130294 2.3015256 2.0763721 -0.7902224 -3.2725952 2.5145931 -2.027999 -7.4587846 -4.0609145 -1.5986456 2.7418113 0.6977073 -0.16561915 -3.9554932 2.1263258 2.505534 -6.689567 -1.6217399 -6.3021774 -3.4060414 4.543523 -2.4708092 1.9839704 1.4605281 -0.35540038 6.793951 4.7514343 -4.130644 -3.3442664 -1.873107 9.15152 -6.8415365 8.238058 5.224315 -1.3459874 3.313488 2.839865 -1.3744147 -7.296357 1.3014462 5.497868 2.4543867 -1.6397191 -5.9390345 1.6420723 4.5617037 -3.3341148 -1.5866389 -0.6239425 3.1932676 7.799046 -3.708644 -1.6644274 3.1273808 -7.583383 0.47553748 7.0133686 -5.2131925 -9.969636 2.2284362 -2.813457 -3.5507221 1.0879612 0.6554122 0.5331456 -7.685951 1.4540201 -0.5722679 -6.834369 -0.9334421 7.152158 -2.292355 7.1507683 5.2097383 -0.57157195 -2.7851353 1.2187554 -1.2443635 6.570419 -0.5211248 4.800582 -2.5792303 5.704782 0.65734476 -4.769401 2.3485022 5.5339627 -0.20641845 -3.7160287 -3.7215846 3.781876 -0.041748375 -8.064042 4.7314153 -1.5464822 -0.6951529 9.684309 -2.1621168 -1.6506602 -1.8581629 -3.6134229 -4.4652076 0.7236248 -0.7548474 -0.64680326 -1.0865092 3.243965 -8.672115 1.0445304 1.9475611 -1.1501503 1.8372467 -0.66145366 -2.5521555 6.570315 2.4001129 -2.9441218 9.490184 4.085898 5.5966163 5.902805 3.520379 -0.9186601 4.2824297 -3.8952534 -3.102745 3.2498453 -10.885387 -6.2200994 -5.7526584 -5.2111263 0.2893955 10.311872 -6.3456545 3.4624264 -4.3490763 0.8137384 8.656996 2.5693374 -4.8682427 -0.62206507 2.0227582 -4.002369 1.758933 4.2782993 -0.5051892 2.6947823 -6.5058413 -2.2752533 -0.08396617 -2.1057098 -1.0557756 6.1272116 1.1843972 -4.283905 3.6084597 0.3336233 6.2103443 7.0323415 -0.10081021 -4.9538875 -0.03549025 4.5567408 -1.4829394 0.9025445 -10.137505 1.0926174 -2.3145654 -6.8691955 5.1407785 -5.906565 1.09192 -2.836767 1.9446286 2.0885124 6.821014 2.173113 -0.21188232 3.1127706 7.4188614 9.143287 -6.7626457 4.809082 6.1169744 1.9008445 -0.5069151 -6.0496955 -6.0013647 -1.3665417 8.0330925 3.5513983 -0.8695826 4.213106 -1.2193521 2.6975074 -1.3755925 2.5645247 1.9547496 5.0659165 -3.4320831 3.181897 -4.361534 0.24622986 3.6559572 -0.97409976 0.39365396	3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium is an organic cation that is phenothiazin-5-ium substituted by dimethylamino and amino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure B'.
3080745	0.4097213 7.6477056 0.5368149 -1.1661085 -1.5176609 -8.369566 -0.23438321 3.5907817 -0.17178011 2.8010728 2.9380097 -5.0682917 -0.7327718 0.9498403 -0.16752607 -1.0267179 0.8536444 -0.21959537 -9.127908 4.807821 -4.9707923 -6.720756 -3.4914708 -4.6914654 -4.175674 1.8965118 1.5935568 3.8974519 -2.5133429 -5.4458466 -1.1085558 -1.6970048 -0.22140762 4.367286 4.5559587 4.1174617 -0.4420796 5.226384 -1.4242716 2.8261757 -4.125027 1.6707654 -1.5521146 -2.190112 -5.86457 1.8013532 1.4124323 1.476161 -2.1332417 3.1759415 6.080078 1.2476385 2.357071 3.151047 4.9847755 -0.36165443 1.2567389 1.0682199 -2.1217394 -3.411545 1.2394197 -5.214221 4.5645165 5.8247967 -2.9931042 1.4328581 2.985185 0.21255659 1.4133754 1.6675482 1.9586574 4.90789 -5.928599 1.8921316 -1.3825189 -0.16606468 -4.819679 1.8835939 0.9354804 2.6588683 -2.9892688 -4.215338 -0.59231406 1.8599486 1.4855653 -3.924197 3.378047 3.0558515 4.8365083 -0.64246404 -1.1020602 -1.6445786 1.6113993 1.7857028 -0.557139 2.9374816 3.727623 -1.9178172 -0.750013 -0.66015154 4.535046 1.4491019 -4.973302 -4.2352643 -1.0807601 -3.4497566 -2.5553718 1.904237 0.8985255 3.7975142 -2.301757 -3.1134238 -4.233859 -0.189911 3.3627255 -1.1834998 -1.1057105 2.0315475 2.5326009 3.2839549 2.5388649 1.5308803 -7.4211655 -0.42355353 0.8182933 -2.5549092 6.578068 7.173405 -2.6010256 3.3345597 3.7449968 2.5309591 -5.5377293 4.050963 7.336548 -1.3534971 1.2088207 0.06001088 9.943271 1.5454745 -1.2523801 -0.8345715 -1.2918327 4.127642 7.9959846 -7.6258955 -1.1219909 5.5085516 -2.8846977 2.2869823 2.7923334 0.12683119 -7.60128 0.44064307 0.5372123 2.8667266 7.206671 5.6300545 7.0876927 -2.3277016 -5.977605 1.1216437 -3.5414164 -2.8209321 1.287151 -2.9083498 9.309099 1.2434762 -3.681195 1.7081525 1.6105193 5.669997 4.1747003 -1.6160675 -1.9108915 0.10065487 8.860363 5.6430707 -0.95199746 -4.4266663 -0.27880567 -2.1233528 -5.5190783 1.3796557 3.7378306 0.8052254 -0.29293475 -0.342821 2.6740434 1.092566 3.9808044 5.6828275 2.7231934 -2.4432316 -0.2785825 3.063556 3.730083 1.3222629 -1.8555917 -1.825434 -4.8185697 -0.38616818 3.8989275 3.3105924 2.3277948 -0.018857554 0.4634813 0.723943 3.473599 3.8767204 3.5631504 -0.08859438 0.32761705 0.1655362 1.1914432 1.4560581 -3.4438128 0.89907414 6.825899 -1.4728465 -2.4291646 1.3809154 -1.3714352 4.043739 -5.692087 -1.3312957 -2.845011 3.404357 -2.9052234 2.067096 1.3773803 3.4200094 -3.2814484 -0.11428557 1.1320492 -2.0947945 3.80026 -1.3557297 -4.246541 -2.721959 0.54084957 0.6653409 0.15794694 -1.841275 5.4333262 -1.7836525 -3.2070675 -1.4054908 -0.804992 0.457985 4.635356 1.7106936 -0.5576027 2.7624323 -0.6355136 -0.084698364 1.9710871 -4.4332438 -1.0405114 0.9235462 0.8375713 -4.336981 0.15886083 -1.6332471 1.2010467 0.26533574 3.155967 -1.0831039 2.679765 -4.320656 0.36534202 2.1547008 0.41547668 -1.6942581 6.0499434 4.9355636 -2.825855 -6.1524053 -0.3005872 0.48322815 0.146504 -0.09052085 -0.21282654 -0.41887107 3.9939826 -2.6757886 0.8184209 0.24864046 3.1637492 -0.42824435 4.4502254 -3.201283 4.172391 -4.602115 -0.28130272 -4.2746196 -2.370316 1.1010697 4.37423 3.9025662	2-dehydro-3-deoxy-6-phospho-D-gluconic acid is the 5-phospho derivative of 2-dehydro-D-gluconic acid. It has a role as an Escherichia coli metabolite. It derives from a 2-dehydro-D-gluconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-6-phosphonato-D-gluconate(3-).
25201132	1.968771 3.173101 2.0872285 -1.163084 0.63502526 -2.3265297 -0.9667996 2.771231 0.41927376 2.3353648 3.5271685 -1.4977937 -0.27011925 1.0749671 0.76719314 -1.894298 -0.538978 0.6210418 -3.101184 1.6338553 -3.6798482 -3.0816813 -4.307711 -2.177619 -3.5149078 1.947751 -0.45272 2.524409 -2.174518 -1.8210758 -0.48851895 -1.9621553 -0.011760276 1.0507772 3.3347645 1.3055451 1.087511 3.38853 -1.5927116 -0.0030399188 -2.9090846 -1.5736225 -0.9287562 -1.71363 -1.3537576 1.1863174 2.7984586 -0.90045923 -1.1527542 0.16376914 4.6224327 -1.698613 3.1061454 0.8243239 3.3442411 -1.8611109 -0.08348757 -0.3218401 -2.6810126 -1.243652 0.6319205 -1.8194646 1.2755159 2.23934 2.1124716 1.1509912 0.4953966 -1.9473898 1.5888437 0.12851968 0.19602948 1.4309816 -2.7609868 0.4747231 -0.9753046 0.30720758 -2.5323708 0.57764703 0.64709187 0.9636501 -0.8084511 -1.4445112 -0.47720152 -1.1141826 -1.1842599 -1.5303519 3.1217122 1.489176 3.4883032 1.5870173 -0.74366087 0.16106075 1.2675878 -1.4132453 -1.6275294 1.5959291 3.163114 -0.49504447 1.9851428 0.48343173 3.3597767 1.5282716 -2.235613 -1.292831 -2.7585757 -0.94720536 0.3959241 -1.2536297 2.543405 2.704676 -2.562203 -1.8089318 -1.2879953 1.2831097 4.196204 1.0228922 0.122298166 -2.0010328 1.6247112 0.90291286 4.3791122 -0.10246427 -5.0966625 0.7585987 1.1157868 -4.516496 3.992966 2.6321619 0.68670595 2.5822356 2.5796566 -0.44858807 -2.501295 2.3977396 2.4660964 1.1890192 3.252442 -0.31035638 4.3783903 0.44075567 -0.84488726 0.3677075 -0.5209532 1.7797172 2.85099 -4.2690544 0.99199384 4.3140826 -2.4580538 1.5563362 1.575738 1.1526079 -4.1139727 -1.8627493 0.508616 1.6849755 3.3557606 3.0291505 2.5597007 0.4008295 -1.7933767 1.5192038 -2.7917523 -2.1014407 2.3530831 -1.7677546 1.8760396 1.5206997 -3.8155193 0.6134269 2.441927 3.385676 1.1034365 -1.4148328 -0.9458573 -1.7673161 3.5730047 2.3151643 1.0603174 -3.6546867 -0.45545352 0.7621258 -1.0378138 -1.6675248 0.22707835 -0.8999283 0.6117743 0.32500777 1.6526867 1.169585 0.577673 4.696367 -0.47227 1.1717507 -2.292148 -0.11041427 0.85925555 -0.37286806 -1.307733 -0.031978928 -3.5112891 -1.5866513 3.5711877 3.5824497 0.23388708 0.05937381 -0.67558223 1.9255304 2.0098443 3.228617 -1.4168708 -0.9275791 -0.60662854 -1.5864147 -1.573914 -0.37353376 -0.575812 1.9775294 3.8058238 0.41703594 -0.4241717 -1.3657153 -1.6691288 1.4229511 -2.6518087 -2.5735023 0.056036845 -0.24841225 -0.59325886 0.47011083 -1.4354588 2.209 -0.23500714 0.13438809 1.3535241 -1.5683932 3.1126409 -1.4489378 0.035584316 0.8422071 1.9624915 0.52046585 0.95180434 -2.2878773 3.6433299 -0.049609505 -0.7106516 1.0543001 0.3047818 0.8265881 0.75604945 0.83099836 2.4615297 0.63684165 -0.44722024 -0.45794606 -0.0043579033 -4.0897427 -0.08741881 -0.1734522 1.4403976 0.53259885 0.41461712 -2.5869498 2.254346 -0.47315925 -0.49458882 -0.43876952 1.6744487 -0.66651887 0.5633054 0.44239467 2.2863278 -1.2801572 3.9902365 0.66487396 1.1609036 -3.674723 -0.27760863 1.1938591 1.637969 -3.189931 -4.247373 -0.7322703 3.6644168 -2.33608 0.63918006 -0.8373042 1.0063055 0.33347434 3.0477936 0.9899503 1.1898758 -3.153675 1.051708 -1.3162003 -2.655939 1.7536358 2.3848739 1.4012942	N-methylethanolaminium phosphate(1-) is conjugate base of N-methylethanolamine phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-methylethanolamine phosphate.
7018164	-1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.89427507 -0.4571319 1.7572788 3.8593316 7.545863 0.11872052 -2.4125793 3.7183156 1.2534652 0.17531255 -5.4087896 1.0559 -0.6964599 0.7958391 -1.3773451 0.7096687 -0.14201486 3.1361682 -0.5684628 9.074286 2.7178292 -1.064693 4.224936 -0.11589483 6.032211 0.3599074 -1.8449875 4.0479484 -1.1982366 -0.97284716 1.9360437 -3.4271555 0.6351646 2.1406019 -2.4334824 -0.36924893 1.4457883 2.3597217 -1.4898887 -3.8250897 0.83372426 2.2832036 -3.2370467 1.6747096 0.6369018 -2.9157455 -6.160848 4.872903 -0.6743826 0.33341017 -2.712529 -3.5046206 -2.3173387 0.97600293 1.6644205 -0.36976314 4.60444 0.9596788 2.910897 -1.4240137 -0.06993558 -0.78417253 -0.31337667 0.9069892 0.01797679 -1.9344947 3.7202973 2.0272882 -0.36222535 -1.5592698 3.6487482 -0.15771426 -6.056624 -0.10489564 4.7414985 1.7653673 -0.0411831 2.4088786 1.1345751 0.9208749 -3.1538086 2.5762546 2.6935856 -1.5936732 6.2054887 -4.611996 -1.9129487 2.029637 4.404167 3.541838 4.1274447 1.0170959 -5.503815 -1.7741355 1.8548543 -7.432173 5.904198 3.490244 -5.6513567 3.4573843 -0.3612526 2.3106759 -4.507795 5.924845 9.438262 1.7965736 2.7950568 -1.3577588 6.595126 5.620881 -3.5353339 0.499804 2.4746945 1.5446899 9.424361 -2.2379448 -4.084373 6.288948 -5.583689 1.0914161 4.485253 1.3720514 -4.5514464 1.5466398 -0.04251372 2.610386 8.102542 3.7223926 8.0387945 -2.2040548 -7.20256 0.879198 -3.29351 -0.70237607 2.272645 -1.0627543 12.39417 2.739331 -3.7806983 -0.18390805 3.2849743 4.9247007 3.609856 -1.1673666 -1.2562557 1.0555104 5.0718493 4.9609466 -0.97143203 0.27070075 -4.855925 0.6226642 -4.5762296 -0.17859958 0.4124117 -2.0239792 2.2633224 -4.032306 1.1068101 -0.7790195 3.218712 2.3639793 0.85369736 2.855102 0.11155828 3.9168859 0.826236 0.88211995 0.78067905 0.53074414 0.94873923 -0.30156142 2.342614 5.0309176 2.2396626 -0.36234218 -1.1282576 0.13889243 0.4751948 3.5242124 1.4259079 -0.20208713 -3.4690852 -1.2372059 -2.4289038 3.2937708 -1.0099214 0.65236235 2.393159 -3.534786 -1.0307045 -1.3500531 -0.08057825 4.578143 -1.4160458 -4.7064366 -3.8999352 0.6326652 2.259227 0.98684424 0.6889367 0.8485177 1.377669 1.9307419 -1.8011537 -0.078072906 4.805495 -0.0595655 -5.429142 -2.4854827 -2.484081 -1.4712324 -1.359119 -0.029992566 3.997549 1.4011773 0.41795748 -2.6859906 -1.0497562 -0.97160554 1.5695366 1.6045095 -3.4086199 2.766197 3.7704492 3.8212574 -0.018625818 -6.3183203 -3.3438964 1.8223343 -3.575338 -2.5662289 1.286201 0.42281973 0.38957804 -1.5661783 3.6549575 1.5081291 3.7210643 -0.13664731 0.35740387 0.64518446 -0.1132935 0.28093746 6.514836 6.9969416 -0.063946865 -2.8872454 2.816795 2.6920795 0.5747527 -1.5123596 0.72966444 -0.5380582 4.3168406 -3.8776772 -2.730922 -2.1146104 5.309679 2.2633517 1.3087183 -2.4138224 7.7249427 -0.41117314 1.4908564 -6.2473183 -0.27934635 -1.5836881 3.5184205 1.8361593	Beta-D-idopyranose is a D-idopyranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is an enantiomer of a beta-L-idopyranose.
91820096	2.6105864 4.5811753 2.6432474 -6.5442734 -0.79835695 -4.3756623 -3.2249062 3.689023 -5.9333653 5.482016 6.802976 -5.7907877 1.8290278 -1.1536658 -0.59292376 -4.3870735 1.4253802 5.0897193 -7.995691 0.63366985 -3.3429556 -2.7497034 -1.1360328 -10.640768 -3.1194913 6.6826997 1.8065475 9.189404 -4.4458523 -5.425186 -0.5459459 -5.5628543 -1.3153123 4.7024646 9.162262 5.406009 -2.6305323 11.139483 -1.6718475 6.6342406 -0.6563314 -8.790318 -0.3569497 -1.0561218 -8.19276 2.5075953 -1.2868284 2.4432342 -2.1394577 4.5932174 6.5944133 3.746826 6.5518026 5.4114084 3.133315 -5.88304 0.3249526 -0.5722675 0.6225486 -3.3268256 -0.4593023 -8.122013 -0.52696997 9.797229 4.0018964 0.36659434 0.633478 -1.131053 3.8521125 -5.97335 2.3744936 -1.0562941 -3.8787353 2.8057415 -2.625039 0.99112785 -1.5915283 6.1654954 2.2426894 1.050703 -4.748898 -1.8025223 0.8482184 6.4385176 1.855591 0.04459145 0.40758222 2.4402156 8.843861 -5.8598413 1.3415223 4.8839736 6.29329 -1.9063797 -1.3082418 -1.4517076 0.33856192 0.401068 2.6749434 5.045628 4.2894077 2.6650164 -5.236048 -1.409987 -7.8487706 4.864034 0.7697527 1.0153611 4.9698663 6.64839 -4.505854 3.7064185 -8.579236 -2.8546984 0.63156337 -0.06269639 -3.2066288 3.9916668 5.0288115 9.000618 11.983527 1.7550644 -1.9938352 0.13035305 4.727208 -14.347071 6.665476 10.423253 -2.0677938 6.870123 9.417026 -7.3896794 -3.5665414 2.3431816 6.5177813 -2.5592425 4.0111694 0.638158 12.266967 1.5114625 -5.036201 1.2570788 2.0694513 5.0971785 8.888329 -13.413795 -4.254906 9.467359 -7.3454056 0.55228055 1.434666 -1.0592843 -7.6635656 1.6862758 -3.3544357 2.9682207 3.7168534 8.093089 13.022756 -1.2601491 -10.443962 3.8553538 -3.153661 -6.0749397 7.395588 0.03930507 3.4211543 8.717933 -3.860621 6.5190578 2.1817338 6.0872188 -0.4216883 1.6682295 -1.1435754 0.16388248 10.730288 3.6701865 -8.059051 -8.451334 1.3191326 1.423577 -4.1584315 0.9410745 5.938686 2.800786 -2.4216685 0.03030932 4.0534096 7.2069974 2.8015995 11.198904 -1.5230688 -0.2723823 -0.6229301 4.0708475 3.2678747 5.283949 4.833339 1.4795521 -4.5904913 0.2788292 3.511003 3.022364 2.1997478 -6.49684 0.79825234 -1.4732797 1.5752633 -0.37371844 -3.8027546 1.104997 4.643046 -8.964963 2.438387 -3.7776685 -3.9119282 -3.972618 6.947599 -3.4822052 -3.0014284 6.8274355 -5.3976107 4.6390157 -15.328576 2.4240408 -4.8405824 -0.066461 -5.0124617 5.0771985 1.5618715 1.3777363 -3.4751835 -3.7151914 1.3948319 0.020057889 9.991856 -1.4812032 -4.812766 -1.5489746 -0.96520936 -2.6040735 1.3166361 -2.6231391 2.2765918 3.6151056 0.32324257 -0.2653193 -3.8561738 8.824136 7.584796 -0.1259664 -1.1503936 2.4412568 2.643052 -3.8841138 7.6612 -5.8397093 -7.0494933 -5.04345 2.5625982 -5.7166443 -1.3782972 -3.1178782 3.3092008 1.2135539 3.5456738 -4.6878815 7.415969 -3.0247686 -5.5360556 -1.6600226 2.0972972 3.2735534 0.17055804 11.1861925 -1.1703385 -1.8225442 5.1715946 -4.5851502 -6.012727 2.128671 -3.326128 -2.3240547 7.6928163 4.182081 1.1793001 -2.4635217 6.398181 6.34598 6.6741033 2.2258067 4.6173887 -0.3454243 3.3878775 -3.8944924 3.9889593 0.5638828 3.7134945 3.4922857	18-hydroxylinoleate is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxylinoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 18-hydroxylinoleic acid.
86173	-1.6856147 6.7999344 -1.7077348 -4.749185 3.6083128 -8.4389925 -13.07177 4.310622 -0.60785407 1.2036679 7.658687 -6.838316 0.25237584 8.128973 4.1842585 0.27897465 2.8828847 1.7364424 -15.159159 5.683712 -7.566482 -4.134844 -4.8802876 -6.9972787 -2.3659787 1.0192245 -4.568455 9.934334 -1.1760498 -7.5564027 2.5342338 -2.151474 6.4443316 5.701534 2.0339608 2.9966974 4.5534706 3.904215 0.5131005 -3.9955697 -7.398281 1.9658914 5.084784 -6.282264 -2.548541 -6.18598 8.014364 -5.6167417 -1.4533948 3.537961 7.3982205 -0.82939845 9.313572 2.475757 0.3136158 3.435769 -6.0631537 -2.5954669 -7.1587687 -0.621008 -0.02086024 -2.3024774 -0.06874679 8.115884 -1.7329745 -0.1620908 1.0905678 -0.15750493 -0.063317195 3.5639424 -1.8880193 2.0393848 -1.7505311 1.6268425 -2.2598433 0.8200577 -3.2894316 8.222632 8.4601755 8.670388 3.148968 -1.9159039 3.9665966 0.81028533 -2.6933708 -2.900433 4.370608 -0.7865038 11.535032 -3.7908313 -2.431867 -8.28836 -0.61379826 -0.104675815 0.33300015 2.9184601 -1.8190485 1.6464761 -6.551473 -0.40364358 0.048190363 -3.1948214 -7.3864136 -1.5627962 5.04806 3.5000725 1.9481939 -5.0949783 -0.97091585 6.573767 -2.4301732 -5.473803 -2.8544848 -5.406586 10.211953 -5.003914 3.5600495 3.651762 4.154883 6.2314343 3.360168 -3.66826 -8.144536 -0.34097946 9.920557 -8.899494 9.48455 7.269525 0.7140829 2.9604533 2.551373 1.0733743 -11.5211 6.9471345 12.551981 6.0210238 -1.0213864 -4.1743536 5.248396 5.9101696 1.7277073 0.383791 3.0436077 1.984176 8.24479 -11.092637 -3.8233473 7.097867 -11.147526 0.78552455 9.213573 -3.0847523 -11.339056 1.4027814 0.3856066 -0.19236505 7.999613 1.6276968 2.813076 -7.6034436 -0.30608872 -2.8091586 -8.3862295 -3.8964124 3.2236166 -6.1258235 18.632704 5.6651917 -5.79883 -3.6961565 0.28066337 -1.7250189 9.358194 -4.610268 3.4232504 -6.540146 2.46557 -4.8493614 -5.802075 1.8453708 3.2780719 0.3024634 -6.4827037 -2.8168936 8.965241 1.2748529 -7.3317747 3.3008707 -3.382869 -2.1449487 14.612751 -2.9757564 -2.364617 -1.6650616 -2.7999637 -4.2937074 1.5842898 -4.8017178 -0.2602488 -2.2102873 5.136234 -8.754516 3.4256094 4.343291 1.2378223 2.8752782 -0.33663356 -2.5049121 7.185086 3.0585346 -2.775473 6.8680677 4.151468 2.7546809 4.931657 4.4517817 -1.204753 3.9186518 -2.2874587 -1.9004366 7.5691304 -16.994358 -9.882558 -3.3146405 -6.4158583 -0.84682524 4.4665866 -7.147739 4.717639 -3.7683244 1.7614955 9.486195 4.7004 -1.2627182 -2.8239336 1.3157232 1.0884078 3.600786 -3.2938201 0.592325 0.71542776 -7.2881355 -5.5851693 3.4105003 -0.9699747 -2.7322135 6.719069 0.26096466 -7.754797 -1.7941104 3.470849 6.312452 7.338719 -0.8676201 -6.242337 0.89559686 3.4558213 -6.1868944 -0.9993855 -6.6930294 -4.327535 0.59367627 -4.2542114 5.021562 -7.5080194 -4.499947 -4.155849 0.7674859 2.2627873 5.193641 3.6933217 -4.422376 0.6696528 8.427469 17.845247 -7.0802507 3.237668 6.761967 -4.4793844 2.0541255 -7.819383 -10.678213 -4.930873 9.107554 2.1270845 -3.43441 0.6109637 -5.547257 4.8686604 -1.665351 3.9172843 2.7528698 10.102446 -5.5709662 3.8205032 -5.855729 1.3253305 2.1712217 0.63571507 3.9289515	Difenoconazole is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2-chloro-4-(4-chlorophenoxy)phenyl and 1,2,4-triazol-1-ylmethyl groups. A broad spectrum fungicide with novel broad-range activity used as a spray or seed treatment. It is moderately toxic to humans, mammals, birds and most aquatic organisms. It has a role as an environmental contaminant, a xenobiotic, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an aromatic ether, a dioxolane, a member of triazoles, a cyclic ketal, a conazole fungicide and a triazole fungicide.
25017717	-6.3547034 7.6542177 -9.911399 0.9903892 -2.769828 -12.386718 -6.8787932 3.223944 0.60653734 5.523403 0.57538986 -9.9019 -1.4788499 21.736828 4.0864196 -0.2310589 10.834694 3.4644156 -21.608717 8.0165205 -11.19949 -12.188637 -5.154778 -8.859401 -4.191884 2.2458935 -2.3004026 15.974268 -3.8883646 -7.9331317 -1.0537968 -5.009251 6.9507046 9.754913 10.421578 4.4597 0.49413767 0.71202433 -8.443618 -2.367959 -1.4018017 5.550516 2.8840208 -9.17037 -4.8097653 -9.8081255 9.843145 0.5569816 4.9179106 10.937602 9.058205 -5.842459 9.78357 4.25628 -0.013496548 0.2977128 -7.5754757 -4.7501454 -7.86345 1.1282259 -0.9113852 1.6845677 -2.7535214 9.149004 -4.0466228 -0.6441374 3.2867815 11.811068 0.66214067 -0.21519299 -1.9116132 5.936237 -9.282586 -3.27586 2.5290353 -9.127694 -12.445446 17.43836 14.262201 14.073354 1.0481355 -6.433493 5.941527 7.238261 -1.673701 -3.2634335 8.945452 -6.8765264 17.42425 -10.630286 -2.8372352 -6.271787 0.41067812 1.5312726 -6.2204356 9.595614 -0.2190492 4.787787 -4.5759478 -3.6399097 -1.8565869 -12.933426 -16.282291 -2.3303592 17.389648 3.8291304 2.0645945 -9.611375 -2.289042 9.020733 -9.03093 -7.7523065 -9.479023 -6.987669 18.435444 -10.89619 8.272894 -0.37543577 9.701219 12.660933 4.825703 -0.9362146 -14.473688 -5.3326225 18.122852 -19.556591 20.487864 6.9093175 -3.2784202 13.368258 12.153273 -2.5503306 -18.481243 9.018152 23.906458 7.825589 4.7787046 -2.6271436 8.344085 18.354183 -5.230788 -4.385841 -2.862838 10.156111 18.575441 -4.2313213 -4.1963525 10.336748 -16.768784 0.9683487 10.933313 -5.6670537 -32.78811 3.3909469 -3.4485848 -6.630848 17.746843 2.0282936 5.4376216 -17.37087 -7.248251 4.608815 -15.301233 -5.999277 5.130847 -6.1256437 22.276377 12.339875 -10.494655 -10.927986 -0.48731983 9.28421 12.3349495 -2.7966752 0.54398304 -10.7954445 5.160724 10.19448 -5.4845366 7.5310597 5.7364454 -0.8534385 -11.295139 -7.976362 8.778527 -11.997344 -8.825346 8.808386 3.6190357 -0.95869124 13.647057 3.3949072 2.4994566 -1.431654 -6.5523214 1.3781451 5.512616 -3.357987 -2.2856355 2.8654327 3.1174717 -18.322584 7.823274 11.350851 2.5349767 5.81985 0.9997176 -8.20536 6.581511 4.4780555 3.5622864 9.482 4.2628603 -1.0888108 7.084669 6.381601 1.9193252 3.1208231 -6.633857 -6.5922346 6.593974 -21.666637 -8.081809 -2.6203022 -15.422263 -8.615902 3.4036832 -7.5990906 1.327933 -7.73643 5.1660314 10.069293 9.37959 -1.6247396 -4.438553 -2.9642606 3.5673566 0.4370266 0.7285841 -4.7677703 0.3445678 -12.46151 -9.874086 1.9233322 0.4105566 -6.083845 5.7654037 0.6083449 -3.213194 -2.6835 12.469618 12.030259 -0.8571062 5.4075704 -6.4785676 5.6062484 11.427419 -14.733516 0.2063342 -5.551558 -7.454904 -4.34879 -17.110287 0.9201819 -17.526249 -0.18980661 -0.53846496 0.7719574 5.857116 8.8226185 5.245568 -9.590395 -1.17884 14.463109 14.620669 -9.178587 5.341538 6.9086685 -3.06211 -6.8885803 -21.949028 -11.969467 -10.576077 13.23644 8.437921 -13.502196 -3.2111342 -1.4543303 17.879272 2.4816444 -3.2030048 -5.801921 21.756994 -5.944109 -0.38269964 -13.8590355 7.0601153 -4.025047 -0.9389316 7.9617167	Jaspamide K is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a secondary alcohol.
53355686	7.3739915 7.3198376 -4.865726 -1.6619413 -5.7276235 -0.32405916 -5.080661 0.8804327 2.6496623 9.783722 10.177499 -10.93388 -1.777849 18.552908 2.2067547 -2.5583313 19.005367 -2.2621634 -12.52819 4.086943 -3.1672506 -13.947437 -8.156619 0.18076374 -8.0915985 3.7282622 -0.7479398 18.7552 -1.4200156 -8.4113035 0.5521629 1.6866708 -1.9355649 8.177291 12.282386 0.28040075 -2.7274823 5.629754 -6.521104 -0.69393706 -5.7909455 2.6782026 15.198392 -8.450313 -5.759428 -3.5301187 1.6863879 -1.4295012 -0.29164088 4.7671256 5.8495507 -6.5088825 5.522968 3.1052818 1.8132702 11.262429 -1.3357226 5.583815 -1.7203354 -0.019142091 8.382627 -5.051029 -5.8913746 12.847434 -3.5632212 -3.958114 4.018501 9.673484 2.0365486 -5.268258 -5.1386924 1.3592418 -9.524279 -4.1781645 7.5220814 -5.903132 -0.79339814 13.163263 8.022508 8.275966 -3.1505077 -3.3272314 -1.28944 10.563724 1.8083625 -3.4618583 2.948483 -6.8418717 13.951133 -8.506402 3.2074409 0.8050712 -4.0937057 1.3111926 -3.0330591 7.2096663 0.32290715 5.815025 -6.395087 -2.5426242 1.1634234 -16.329493 -8.988275 1.7884848 7.57838 6.551291 -6.0281763 -12.072867 -3.475583 11.1208725 -9.892463 6.1875863 0.80456465 -3.7745035 8.432094 -6.7803316 1.8340076 -6.252168 6.6875987 11.954511 4.1216507 4.132352 -5.12237 -4.225634 10.801773 -14.628795 11.293909 0.57368165 -2.2314205 12.150113 4.173648 -1.3781455 -11.109936 0.6505888 12.988224 5.824667 5.5066442 7.1586785 12.341015 13.552713 -9.143347 -2.3446634 -1.2682364 7.2445292 2.3853817 -5.955677 -10.34969 6.4846087 -7.0531363 -1.4825393 -5.255078 -3.3769324 -14.36877 2.6867018 3.3042378 -3.8115714 7.058815 6.4748883 8.235214 -8.703838 -4.6105056 5.639951 -7.897922 -6.5617943 -11.454895 0.709604 9.393497 4.3586264 -6.7046785 -5.0913873 -0.5133014 7.295965 0.10087818 1.2834283 -4.2350483 -6.1653256 -2.9433503 8.776116 -1.1542088 4.054177 -1.588843 4.8626842 -8.479379 -2.284118 6.428664 -2.6110103 -10.314286 4.822097 4.0082064 2.8211048 10.576941 7.749896 4.34803 -7.1441708 2.8847027 1.8491852 8.311714 -1.770277 1.9325178 3.640918 2.2757292 -1.8533114 6.4903603 10.736364 0.7900793 3.7515416 6.735996 -2.6643887 4.745626 5.944954 1.2330279 3.472243 -4.0396976 -8.856752 4.9135504 0.388675 0.7792879 -4.0037403 0.8092768 3.0635917 6.8902855 -7.593461 -6.4235067 1.1742486 -5.090684 -10.631754 -1.2175612 -0.20429741 0.9693806 3.1525252 0.57714736 1.6190429 4.65021 -7.34283 0.50020766 3.473949 8.6426525 -2.3473854 -0.5080493 -12.558363 -5.0288377 -1.3291764 -8.673436 1.9942691 -8.3382015 -3.6981256 1.6694137 7.935479 -2.0748756 -5.597587 3.502693 4.2383943 -5.644811 0.41972476 -0.4450975 10.386548 9.909726 -6.433371 2.6619387 -2.8313434 -9.545402 -0.18940969 -9.382229 1.0600685 -9.102223 -4.0750656 3.122242 -1.5062662 5.219347 -2.7389238 -0.24010667 -1.436063 -1.6316419 13.433545 5.200582 -2.2796361 -0.378077 3.8928316 -3.155291 -10.523461 -15.901044 -6.4279466 -2.2847154 0.42213774 0.56698644 -8.282187 -12.61161 1.0131261 14.006997 4.25277 3.3063593 -2.659091 17.380566 6.794949 -5.4853563 -15.105768 5.152962 -3.2217622 -0.020938918 10.228557	Lamesticumin D is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a secondary alcohol, a triterpenoid and a member of octahydronaphthalenes.
4473763	1.4828978 3.0479753 -0.9535837 -0.34514737 -4.14069 -7.621547 -0.8973728 0.29741937 2.9818356 3.956932 0.059711546 -1.5936346 -2.258483 1.9921696 2.4179692 0.102828816 4.225948 -1.2363327 -6.3083105 5.1792903 -2.9062486 -7.0068455 -4.8876266 -1.5244712 -2.4608898 1.087142 0.5633816 2.9253125 -0.29397598 -2.878745 0.42498946 -1.866436 2.0697207 5.1669087 5.6064367 1.0223407 -0.9755342 4.16298 0.57817996 1.3049802 -4.7230453 4.83086 5.037689 -0.5298394 -1.1988395 -0.41007328 0.47214502 -0.1385306 -3.5643835 4.329922 4.686639 -2.0686421 3.4439209 2.0493698 3.3246195 3.2713573 -1.2939043 3.0946426 -1.3532351 -1.0340266 4.9171996 -3.6975806 -1.6118224 5.593121 -4.5002 -0.47627273 2.4157124 2.6295753 0.5628799 -1.8870683 0.77436024 2.6408415 -4.455394 -0.32786173 1.0670886 -2.6323292 -2.5944583 3.7073226 1.3757669 3.5289245 -3.5228577 -3.4157906 -0.57228386 3.3451529 3.5562747 -4.093006 0.3556044 -0.7903798 2.6897337 -0.3051918 1.5173316 0.01684276 -1.0522429 2.2663271 -1.1636583 0.9683732 1.2479511 -1.5918603 -4.131175 -3.751313 2.1744587 -2.79549 -5.5461726 -1.5481956 3.8642173 1.7058468 -2.2602634 -2.378024 -1.8608419 2.3470583 -1.5342318 1.0137548 1.32202 0.19281009 5.1031804 -3.3002849 0.30847633 2.101798 4.676922 3.113327 1.0727247 0.7436238 -3.4450502 -1.8133391 4.57286 -5.521709 5.7674246 4.352104 -4.5756516 3.1669846 1.4553852 2.9986067 -7.5416923 4.3351097 9.263919 1.5827237 1.898833 0.80349934 6.868011 4.337902 -0.9977089 -1.0792575 0.6017335 2.952896 6.040913 -5.1158414 -4.4114347 4.454655 -2.2887611 1.6859426 1.014962 -0.55285937 -4.1495166 0.6228746 1.6108391 1.6758837 6.7904625 2.9997718 3.9561641 -1.6606307 -6.931793 -0.90093774 -2.5798397 0.3173378 -1.0148759 -3.6025536 10.304276 3.8885674 -6.940421 -1.8968228 0.9895491 2.737237 3.9465604 -0.35081315 -0.08019534 0.13706078 4.3479233 4.9126916 -1.1219957 1.0892532 -0.847989 0.2372788 -6.1036444 0.6595774 2.5050647 0.11269805 -3.3867736 -0.60182 1.2190149 0.29311824 5.2024455 2.0977035 1.8744153 -0.106092334 0.018164393 2.1484375 5.0454736 0.6796614 2.0112987 0.7507296 -0.9436406 -0.17039502 1.8203543 5.5816073 1.161241 0.32807085 3.1126254 -1.6597786 2.0674183 3.8666213 1.0451502 0.4799456 -2.2636235 -2.6074958 3.2286978 0.9087887 -2.2707682 -2.5582678 2.192282 -1.1605747 0.5100638 -1.8092688 -2.9457622 2.739386 -4.292478 -2.8268921 -2.9396772 2.317832 -0.1999402 2.594645 1.4289154 2.8255413 1.2729629 -0.665127 0.2843485 1.8352773 2.7057436 0.54578525 -4.600633 -4.936288 -1.3628798 -1.9861213 -3.7619016 1.9082806 -0.6045592 -2.8751748 0.6730037 0.032283857 -4.549586 -3.6670427 4.24122 1.2211117 -1.5841064 2.519423 2.2629228 3.1991365 2.9442117 -4.1719565 -0.75530076 -0.6277923 -4.4832478 -1.5838308 -1.3628263 0.12562731 -3.01436 -2.9451408 2.7172923 -1.1267555 3.292925 -0.25445545 -0.04461789 1.942888 -0.31840852 2.9332438 4.8713574 1.1387895 -0.5655767 -0.31674966 -1.1961188 0.39010116 -3.014504 -0.57651633 0.9490378 0.9675284 1.7824022 -4.0960474 -3.6033897 -0.36233997 3.275465 1.0277339 3.9880998 -4.656134 7.057228 -1.0408142 -0.67611885 -6.6847076 1.893658 -3.5215409 2.366409 3.274839	8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid is a dicarboxylic acid comprising 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene having carboxy groups placed at the 3- and 5-positions. It is a dicarboxylic acid and a bridged compound. It is a conjugate acid of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate.
102571784	3.656189 8.743748 1.3490683 -6.969324 -1.7874331 -6.529565 -5.4109263 3.174621 -8.810639 6.862466 9.9113455 -7.4828067 3.191721 2.199154 1.7134404 -4.4623384 4.8678327 4.9903584 -12.547045 3.783237 -2.5484886 -3.8485863 -1.1969452 -10.448674 -5.583907 5.684865 4.1555653 11.338518 -5.6708364 -6.566011 -0.38378277 -4.486129 -3.0582452 5.3662915 13.112179 7.8588376 -0.93826383 8.978695 -1.0790961 5.429989 0.8362299 -7.7822466 -0.95939666 -0.33894295 -8.944809 3.8578281 -0.8886979 2.5220506 -2.872016 4.3670053 7.098897 5.6551414 6.0820866 5.680705 1.7150964 -5.231956 -1.5754756 1.4371071 1.8169398 -5.1118846 0.29052743 -9.299118 0.25566697 10.7956505 2.384814 0.7753241 2.3363187 -0.3998862 4.0587916 -8.697254 5.336558 -0.7554036 -4.940446 2.2084348 -2.1876323 2.105061 -4.0754023 8.369403 3.6159344 3.201696 -4.9711947 -0.26193523 2.1325219 9.62722 2.1494284 -1.7927623 -1.8117684 0.28059742 10.865785 -6.595377 2.2712264 2.8440304 7.662253 -2.1723404 -1.22829 -0.021887153 -1.4255991 0.12904215 0.011693381 4.1404443 4.6936135 1.594849 -6.611472 -2.7585423 -6.327871 5.9526362 -2.2332199 3.1771135 4.608127 6.539579 -5.4828916 1.0835825 -10.507135 -5.0378194 -0.5046289 -0.19798508 -7.018377 7.598769 5.384196 10.674001 12.660034 1.5374914 0.96135044 1.5363382 7.3049393 -16.319654 8.973811 12.212865 -5.630946 7.8282285 9.700016 -6.125388 -4.397674 2.2920914 8.370006 -5.205855 2.7066267 0.2528931 13.561718 2.9415414 -3.812489 1.0650893 3.7275507 5.766423 9.450604 -15.240702 -5.147474 9.379487 -7.6181035 -0.4113179 0.09256229 -2.727742 -9.670793 3.424819 -1.5875413 1.147294 1.5162874 9.421119 14.409905 -2.0351305 -11.045255 6.0089436 -1.000549 -5.417746 8.674464 0.82165015 4.8067985 9.613113 -3.0338047 5.657031 -0.11656385 8.375035 -0.37156197 2.3502524 -2.1399539 2.36308 12.816335 4.161903 -7.7990093 -6.9296637 1.3613563 0.9951617 -7.34746 0.087608665 6.977489 3.723811 -3.909373 -1.9123589 4.3238754 6.959567 3.7822855 11.375088 0.6075917 -2.271355 2.7744164 6.421674 6.4922276 4.0375247 6.345703 1.9773049 -0.70703906 1.8329345 2.315145 1.0393306 3.3501153 -5.717781 1.0016198 -4.8390326 3.9403567 -1.9195058 -1.771754 3.19128 6.3242307 -9.214646 3.9324055 -4.1376324 -0.8747664 -5.90928 7.126827 -4.6921573 -3.5396945 8.836241 -5.4980183 4.8464656 -15.570862 3.9304647 -7.9435987 0.7961092 -4.0905223 6.2594337 3.7115495 1.8420004 -1.0497992 -4.1625443 2.5032275 -1.7645347 8.342972 -2.6309652 -7.6222486 -6.483246 -3.299701 -2.426839 1.2788432 -3.6686547 1.8662863 5.074411 -2.8008823 -0.66141546 -4.834908 10.066874 8.966892 1.5054595 -0.6060126 2.9462838 3.3054101 -6.169847 9.851021 -3.4789083 -9.028503 -5.0862885 4.057142 -6.381027 -3.2112308 -3.5898552 2.6102319 2.877992 8.67653 -3.8502192 8.182498 -3.07057 -4.9121246 -1.6608258 0.21012563 2.200378 0.5605778 12.974467 -1.3085364 0.9637923 6.3668013 -4.7401223 -7.913104 5.557586 -2.9634833 1.2584568 8.1369505 5.183918 0.4032791 -2.5619152 8.07978 7.4584107 5.4417567 1.3644638 5.23547 -1.3283361 2.514115 -2.96764 2.4323032 1.2141231 3.6071115 2.79291	5,20-DiHETE is a DiHETE that is 5-HETE carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a dihydroxyicosatetraenoic acid and an omega-hydroxy fatty acid. It derives from a 5-HETE. It is a conjugate acid of a 5,20-DiHETE(1-).
5316900	-4.120801 1.6445951 -1.6469867 -2.2367291 0.08739178 -8.859459 -5.8442974 1.2538897 0.5019604 0.6823602 9.539348 -10.317231 -0.09007196 15.455634 8.856216 -0.028162705 6.336654 -0.27179402 -13.781474 7.164027 -3.261189 -6.142005 1.3306663 -6.0323386 1.4154936 -1.3336506 -1.8737735 9.3445425 -2.7667024 -1.7826717 0.9843191 -1.0195357 5.3077984 4.628918 1.3806581 4.7131414 -0.10467665 2.366013 2.0261765 -3.0202193 -0.3969805 2.8158162 -2.2531834 -8.459741 4.3557205 -4.300439 8.961989 -5.665597 3.727178 8.51247 6.644481 -1.3993251 3.0764477 5.0948677 -1.4279261 2.9645226 -6.5293694 -4.568883 -3.9654746 -2.3228743 -4.2662663 -3.1924734 -3.080101 2.960571 -0.28067482 -2.8531022 1.4900845 2.0533814 -1.0561254 5.634964 4.03051 -2.2046947 -0.78403175 1.8634979 -3.0283399 -5.0462866 -8.415656 13.2806225 9.045606 8.727266 0.10124068 -5.61232 -0.35917902 -0.19705734 2.1280892 -1.0769691 -1.9726441 -3.9849677 12.377867 -4.4738555 -2.4331586 -7.2684445 0.46221095 -0.38910222 3.4777863 1.5592601 2.5941777 0.3730742 -3.8900375 0.37897483 -0.13892274 -9.174996 -8.195612 -2.8592172 5.284969 3.142831 0.13447538 -6.622224 3.321609 -1.044867 -5.736523 -1.5698179 -4.1436315 -0.29670614 8.561755 -4.43704 1.2361507 -1.9014655 3.0360055 7.4556556 5.6835732 0.7900968 -5.2251644 -2.4711258 8.959113 -8.309853 6.0076466 5.583003 -7.1471853 2.5394003 3.145638 1.8227532 -9.275029 1.0725822 11.918399 6.511755 -1.8794367 -3.557752 4.208877 9.218587 -4.624609 -2.7186923 -3.583515 5.515731 11.572557 -7.717142 -1.4234259 0.42562616 -6.2759366 0.9334526 9.117357 -3.1784837 -15.771632 3.8652177 -4.8556767 4.5018578 7.065825 0.9707825 0.81911665 -9.194333 -4.465767 0.5170787 -1.9511153 -3.8470411 12.095022 -3.855941 11.927449 6.3765435 -2.5389564 -4.502577 1.8135448 3.5086753 6.8155794 -2.8049343 2.2429938 -1.2390692 4.9914627 1.7576541 -4.885552 3.1097944 4.518259 -2.0151892 -9.229516 -4.1817446 4.4021106 -3.1321652 -6.7011585 4.415872 0.06813822 1.977629 4.5315742 -1.8504555 1.5734046 0.49002483 -7.126284 -0.6793686 3.8286312 -3.417204 -1.907535 -2.5412736 2.2166224 -7.970501 2.9072237 3.3421135 -0.9101832 -0.62882495 -2.3018835 -1.7800565 4.698229 2.5889914 -3.2617564 6.25457 -0.009786591 -0.66445476 4.445851 1.4677774 -1.1762233 6.242956 -1.4676663 -3.9967623 2.6745677 -8.974025 -5.881829 -1.69525 -6.5401053 -2.4787953 9.280862 -3.177925 1.9930564 -6.1176753 4.520136 10.608387 2.2124345 -3.1617508 -4.3362446 -0.23887613 -2.698817 1.1709269 -0.9968372 -3.0886843 0.7032018 -6.0711117 -4.990073 -0.60757387 2.5957296 -1.6879816 4.341166 -1.079627 -2.9858627 1.4769087 -0.1596592 6.0561814 5.2709265 0.5128843 -4.1237736 -1.1265042 2.255299 -7.0260773 2.0653117 -6.9240904 -1.2654184 -6.468958 -5.8880935 5.7145033 -7.7904606 -0.03275788 -1.4398804 0.8428389 0.4185641 5.96492 4.822853 -4.2851796 -0.17796637 11.626724 10.766142 -1.8783319 5.5165143 5.550988 3.732829 -1.5248017 -10.717265 -7.3291326 -7.368317 7.531578 6.920014 -5.8208036 4.7660522 0.35053408 8.146833 1.7615496 0.626171 0.94424576 8.539619 -2.9282367 2.9662082 -4.687832 1.5542362 -2.7728438 2.7005394 5.5227623	3,3'-dimethylquercetin is a dimethoxyflavone that is quercetin in which the hydroxy groups at position 3 and 3' have been replaced by methoxy groups. It has been isolated from several plant species and exhibits anti-bacterial and anti-cancer properties. It has a role as a plant metabolite, an antibacterial agent, an antineoplastic agent and an apoptosis inducer. It is a trihydroxyflavone, a dimethoxyflavone and a member of 3'-methoxyflavones. It derives from a quercetin.
53325673	7.855389 9.729545 -1.236604 -7.964774 -0.6827565 -8.779922 -9.915072 7.381097 -5.5510592 11.628266 7.093987 -11.995231 -1.8383107 1.1939218 -3.0259216 -3.1708834 7.6518 5.5642867 -18.093016 6.2212195 -12.35725 -11.204095 -11.161942 -16.71381 -9.107601 13.336703 -0.32489502 18.918833 -6.200162 -13.192068 3.8867671 -5.2015395 -1.6081774 15.4166765 17.592627 2.3233037 -6.710965 21.202269 -5.212865 7.657753 -9.185908 -5.4861383 8.707006 -3.572661 -12.725421 -2.647581 -2.6735997 2.814276 -4.181746 11.588382 12.319263 -2.0066233 10.413848 4.475432 6.4817815 -1.648495 4.1581316 1.8140869 -3.3052907 -5.5563154 2.3066697 -16.232738 3.4931848 26.539057 1.8838356 -0.6945849 0.19298443 2.5081809 4.068884 -1.8746884 -4.555391 3.4805405 -12.775025 4.39949 -0.57584566 -3.078386 -1.6924032 16.635841 8.655323 10.681104 -13.430343 -4.1747665 2.6543615 17.001652 6.440565 -8.823373 10.911716 3.0526621 27.797626 -10.72562 3.2651746 7.0702896 -0.34788728 2.1656883 -5.62547 5.442102 -1.8560252 -3.7561269 4.2261796 7.561018 8.194886 -3.0256095 -13.125055 -0.8050169 -0.37256414 6.782408 1.0147964 -4.5176697 -4.785203 20.086489 -8.995083 6.640964 -8.179107 -2.0154707 12.543517 -8.187908 -0.033396114 5.5578165 11.27953 17.274727 12.008932 6.011904 -16.890532 -1.7292556 11.45649 -27.745853 22.621628 15.212331 -0.23641865 17.108181 21.004698 -5.935961 -18.721016 16.15096 22.512928 -0.55724347 9.137289 6.3037252 23.456848 6.7728443 -10.038848 -0.27154607 1.3950241 10.838928 14.869814 -20.484753 -12.98059 23.6489 -15.712175 4.7901974 3.9979722 1.4530858 -14.213124 5.8290944 -6.45358 1.6534363 18.48222 16.783976 21.662605 -7.4287505 -19.245792 -0.70385456 -19.10759 -10.922068 2.5241363 -5.7031155 23.28711 15.638599 -12.375474 6.267781 3.318192 10.088673 4.578608 0.37124258 -3.0560284 -4.7388434 15.354308 14.228118 -17.990839 -12.17017 1.060048 3.5198433 -12.467995 0.6033649 15.500338 3.4246182 -4.8941135 5.022666 6.9835863 11.2002325 14.540136 18.962276 -1.6553957 -3.157761 -0.7657683 2.7664645 6.160582 7.7639256 7.9314995 6.9102335 -3.6393948 -5.70349 7.271099 13.494456 6.654367 -4.9083486 5.2417316 -0.4308825 -0.4967307 8.902184 -2.3558314 0.06842042 6.262732 -13.672667 5.8606815 3.7964997 -9.090932 -5.344553 6.593133 -2.243705 3.5214434 -3.952515 -8.439689 5.5003657 -27.492819 -6.5007973 -9.758646 -1.6000426 -6.1331725 11.897734 -0.29944098 3.486723 -2.7008934 -6.3194647 2.854214 7.195399 17.578753 3.6083508 -5.8050256 -4.523319 -2.2028186 -7.7075496 -4.7272987 0.8898221 0.18379521 -3.1527958 5.508218 0.6469469 -10.951291 1.5505823 14.627239 1.0886798 0.9620745 7.779456 1.5918859 3.6401162 12.524509 -18.614357 -5.488165 -6.634454 -4.3144536 -4.423755 -5.7763405 -6.035127 2.6524017 -5.11336 2.957399 -10.028692 15.144921 -0.31722444 -7.0989513 -3.1806397 1.033877 6.856439 14.347409 7.331192 -7.576951 -9.192746 0.4912162 -9.219421 -13.207788 -9.322186 -5.988556 -0.9378754 12.412793 -5.1783714 -6.5699906 -2.2258527 11.572043 6.798963 11.341461 -2.389902 21.367504 -1.8637402 3.3759906 -23.78549 10.545528 -1.9426451 5.4994197 12.849713	Crambescidin 800 is an organic heteropentacyclic guanidine alkaloid isolated from the marine sponge Crambe crambe and Batzella. It exhibits anti-HIV-1 and anti-HSV-1 activity. It has a role as an anti-HIV-1 agent, an anti-HSV-1 agent, an antimalarial and a marine metabolite. It is an alkaloid, a carboxylic ester, a member of guanidines, an organic heteropentacyclic compound, a secondary alcohol, a spiro compound, a primary amino compound and a monocarboxylic acid amide.
57449	-0.121944144 1.7905775 -1.396422 -2.0323942 1.3565671 -3.5101082 -0.6977131 2.9590745 -1.7101401 0.7858738 0.8203338 -4.6148963 -0.7081833 -1.2978556 -2.4048645 -0.94488573 -1.2742077 0.14947864 -4.9683948 1.4517231 -2.8196435 -2.852664 -1.844649 -3.955635 -0.55333525 2.3044739 -0.38204634 1.1573095 -1.8202473 -2.8067527 0.44781935 -1.0377077 1.3135971 2.7853694 1.9234085 1.9588438 -2.4005575 3.415188 0.13245915 3.360939 -1.1847203 -1.267443 -1.0863167 -0.26253694 -4.5010653 0.72805274 -1.469325 1.9565216 -1.2005106 2.621616 0.9563956 0.88850564 0.25716448 1.662014 1.2574401 -0.98582506 1.4373924 -0.41620976 0.17299303 -2.554842 -1.5601194 -2.5913234 3.667516 4.1229258 -1.3340954 1.8962522 1.2032528 1.3265218 -0.4960965 1.16361 0.92509973 1.6728863 -2.9001713 0.6685333 -1.8149302 -0.37064475 -0.96459407 1.769388 0.64651275 2.8194678 -3.6917539 -1.3576576 -0.37332165 3.0857463 1.6945391 -1.6328578 0.59916246 2.1659198 3.8005428 -0.5273211 -0.58008915 1.1619996 -0.45141515 1.188818 -1.0157012 0.31323195 -0.0048963577 -0.99650145 -0.12765822 2.2330706 2.0283256 2.092768 -1.4177209 -1.1681647 -1.284922 -0.3290221 0.30230847 0.76908976 0.19524619 1.7665792 -1.7304282 -0.24781752 -2.9740865 -0.22885704 0.81605625 -1.5463738 1.2721038 1.5113225 1.9952468 3.2560673 1.6749221 1.1504862 -4.1771693 -0.17066136 -0.043856196 -2.7768593 3.3957634 3.9908044 -0.58893824 0.45807612 4.5994806 -0.69417155 -1.2365524 2.3344011 3.2158663 -0.6060304 -0.31327388 0.9873584 6.1840563 -0.40161213 -1.2266957 0.45048952 0.94936717 2.603229 4.7189255 -4.8733864 -3.1246655 4.5639396 -3.514887 1.261337 2.0153728 -0.029779226 -2.1648629 1.2223812 -1.2381636 2.2174487 4.667891 3.1305258 3.3697133 -0.3990639 -3.0505736 0.15906042 -1.9827596 -2.672394 1.2173408 -2.2267294 4.782002 2.3914714 -0.9992634 0.79151946 0.27047223 2.1721797 0.9348685 -0.49439228 -0.25745094 -1.1826719 6.327351 2.4394224 -4.877054 -5.6510463 1.9302418 -1.1725428 -2.9776223 -0.6759966 4.0768523 2.8679123 -0.57133317 -1.0179517 2.5189857 2.204932 3.4306371 3.82524 0.37755492 -2.0566592 -1.7282892 1.5418141 -0.061507806 2.3017573 1.469861 -1.1272657 -3.5531552 -1.2775491 1.2876803 1.1579196 0.694182 -1.5701092 0.97277796 0.39620277 1.2566092 1.0467775 -0.19827722 0.69437695 0.37390435 -1.4717335 0.98137593 0.5760753 -2.7366133 -0.75889355 2.6143181 -0.5240679 -1.2283188 1.4728425 -1.788719 2.469436 -6.462338 -0.36193132 -3.357576 0.26798052 -2.9380336 2.554992 -0.29901254 2.3145976 -3.0481288 -1.2922201 0.51419425 1.3438075 3.3939857 -0.054041397 -0.38547748 -0.43313035 -0.14848405 -0.22156824 0.52962905 0.7494627 1.1592494 -1.3567451 -0.104854174 -1.0616052 -1.4300876 1.2773792 3.0439584 0.6235554 -1.1456856 1.7644002 -0.6699703 -0.08193849 2.6110096 -4.455855 -0.05208648 -0.07962328 0.20852087 -2.744495 -0.0969543 -0.8249538 2.6329107 -0.18487003 2.9146707 -0.23317926 2.7335231 -1.283643 -2.4229507 0.3943221 1.6610986 1.0504053 2.4641538 1.6649882 -1.0694653 -1.4583043 0.057821244 -1.1367327 -2.3607976 -2.1688688 -0.008265838 -0.65200037 3.8294702 -1.5339125 0.87984824 0.7552968 1.876689 0.11618219 4.4570704 -1.1092021 2.631868 -1.1927392 -0.1692043 -4.033536 1.245914 0.436756 1.5760803 2.3267756	D-lysine is the D-enantiomer of the alpha-amino acid lysine. It has a role as a bacterial metabolite and a fungal metabolite. It is a lysine and a D-alpha-amino acid. It is a conjugate base of a D-lysinium(1+). It is a conjugate acid of a D-lysinate. It is an enantiomer of a L-lysine.
17748671	-16.661854 27.676271 -9.7968445 -1.8046665 5.1928215 -54.41927 -12.759488 4.0912657 7.7287507 6.852245 12.724944 -36.96563 -13.077527 29.5591 17.893116 1.0913794 16.133657 -2.1078072 -69.154396 28.077377 -26.489399 -42.522724 -13.468812 -33.136703 -9.066334 18.526009 -2.1873708 33.82876 -6.4675045 -19.966703 0.06814191 -16.010515 28.711998 37.411476 26.49895 17.020348 -13.648989 19.047703 -0.8257931 -2.2775192 -22.4058 7.69459 -4.520666 -18.600338 -7.097452 -14.630066 19.605585 5.0637016 3.441439 48.49822 24.78461 -7.7082033 32.392323 17.945314 22.763922 4.384626 -26.557255 2.3753493 -16.957605 -9.753834 -1.9824185 -10.415917 -3.7489083 20.266676 -11.124561 -6.207556 17.793774 23.411612 -7.229785 -3.0950835 10.508784 16.675524 -18.929737 -1.1061046 -0.543412 -28.830526 -48.44928 50.288155 34.415108 27.45812 -2.078783 -31.778727 -3.3067334 14.976692 10.151238 -7.8039694 13.994332 -4.6720176 49.139313 -21.163416 -4.5462565 -20.395426 -1.627114 10.140338 -7.328619 9.060301 15.997262 7.4016223 -16.793419 -5.784433 15.759685 -26.08468 -52.207672 -6.213805 40.291897 10.235191 -2.8442156 -11.697037 10.437209 24.594505 -26.660206 -5.315935 -11.468822 -10.776181 49.766457 -28.173563 5.8101454 3.7502747 25.19592 39.554535 31.048124 -1.4287622 -43.583416 -14.896754 45.706707 -59.087246 54.821896 31.556587 -25.336596 29.08873 17.442406 -3.82667 -47.650253 32.894096 72.17972 26.01986 11.980058 -16.063366 39.974167 43.646263 -17.791449 -10.684733 4.128526 28.378395 69.28428 -33.97435 -21.455675 36.99259 -45.939148 5.6536317 39.209656 -4.633374 -69.03018 9.4072895 -9.745128 9.379871 61.892525 14.922597 28.350777 -38.313976 -36.794388 4.991457 -36.62181 -14.828787 33.416676 -16.630547 79.65706 33.7275 -32.563534 -22.751095 0.2905868 25.51362 38.87585 -17.72422 2.2999477 -12.058255 35.622833 30.134777 -19.227558 10.232983 -6.2885084 0.1533338 -45.317085 -20.753382 23.262913 -14.816963 -14.839283 0.76925683 14.985392 1.9061007 34.231995 12.878581 7.730962 10.622153 -25.712591 9.155202 20.574846 -3.0871325 -3.0579035 -2.3967607 6.1365743 -40.01824 23.007267 36.101345 11.424555 -1.06138 -8.268282 -13.025967 12.261206 15.444285 0.7191791 20.766476 2.4728525 -15.463701 17.024847 18.268604 -6.172579 6.546662 -0.21842057 -19.375713 16.878284 -38.401165 -25.233568 5.912752 -39.24979 -26.005844 2.73567 -17.369719 6.4309855 -5.3504634 13.005334 34.56286 17.570301 -5.0933423 -13.941982 -0.52114296 16.389673 3.6638596 -17.645702 -13.6719675 -1.1675214 -31.52726 -20.419092 4.292594 9.315309 -10.1617155 17.758512 -10.05009 -13.94797 2.230531 26.398262 33.07449 -6.5030093 15.819831 -8.559783 14.471604 23.012196 -41.09094 -11.51674 -20.517702 -12.986841 -30.94747 -20.268621 7.760788 -28.25704 -8.367619 8.272667 9.083566 23.460527 12.248911 9.260702 -15.969205 1.938952 38.434204 51.52786 6.0688434 11.295919 8.307138 11.752265 -1.4891976 -43.49943 -29.597807 -13.924494 26.108213 39.61703 -31.805025 -4.3741903 -3.651047 50.56045 8.386164 9.9210825 -13.548415 53.496593 -12.917486 19.637514 -38.611362 16.995998 -12.488786 15.556842 21.716152	Teicoplanin A2-3 is a teicoplanin A2 that has decanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.
119054	-1.2437558 2.896349 0.8782399 0.110638894 -0.057469524 -7.7161136 0.1752204 -1.4952703 5.0731874 0.9502765 -1.3404894 -2.0737422 -4.5604157 4.2193704 1.3651141 -0.1415036 2.5698304 -3.4481807 -10.143916 4.001098 -1.7934483 -6.507382 -4.928308 -1.3260574 -4.584896 2.0575066 0.76072603 1.4241657 1.8043623 -2.1260455 1.0468554 -0.46613324 2.2076783 3.6672473 7.953973 -0.80348873 -1.3256129 3.1051834 1.0156215 -0.118677035 -5.330461 0.79893285 -0.6735406 1.0487247 -1.5666496 -0.046741307 0.49126005 1.844708 -0.93770087 8.341682 3.2849312 -1.1968299 2.9958024 -0.6148563 6.132457 0.7629626 -1.7022841 3.849479 -0.87871295 0.19352008 2.3527467 -3.2300634 -0.035740018 2.7184308 -2.840935 0.36141503 1.049847 3.2109067 -1.4407794 -3.9358623 0.36790192 2.1640165 -2.835887 1.1812414 1.3549489 -2.0628788 -5.349667 4.0330906 -0.7586728 0.40572256 -3.4902327 -3.1445081 -1.6885091 0.82002956 0.7867684 -0.60094327 3.917433 0.096685424 1.8120356 -0.9722568 -0.19158465 -0.96715665 -0.74451655 1.2327603 -0.7051953 -1.8179703 3.2849689 1.5455084 -0.13687658 -2.3417296 3.5416934 -0.41089365 -5.690056 -0.062676996 4.67484 1.6511695 0.0816593 1.7854254 0.60246134 -0.02954992 -1.9644054 2.2947614 3.0488544 -1.1015084 5.643761 -4.685219 -1.6251485 2.2282376 4.9230504 2.402144 3.0111108 0.9896016 -4.8123555 -2.5716474 1.9631207 -7.0025535 6.139046 2.591732 -5.736464 3.1901906 -0.9290717 2.6550658 -4.3766847 4.6923957 9.499909 1.2788715 2.3704112 -1.7233753 5.208549 5.110233 -2.2208705 0.44944072 2.0897653 1.052428 7.0065565 -1.0795941 -3.5890949 4.923947 -4.780423 0.7960595 3.9669962 1.268754 -3.9443157 1.5326573 0.37065566 1.447742 7.592814 2.553681 5.817779 -2.7609248 -6.8424435 1.0670582 -2.440971 -0.35730642 0.96146464 -1.1052967 10.9969225 2.8337076 -3.607298 -0.86153823 2.4555523 3.6057687 3.3132565 -0.01730869 -1.4511604 1.3528879 3.7012384 4.574256 -0.8296208 1.3239357 -5.2606754 0.6170839 -4.9013596 -0.09007552 -0.09364696 -2.079324 2.8278732 -3.9920475 1.2571323 -1.3353406 2.7568536 2.0249965 0.9137847 2.1008084 0.049288824 3.192815 0.99147844 0.61989397 1.112834 0.3018648 1.2184693 -0.24007085 2.1068344 4.8865385 2.2815557 -0.7271484 -0.6054692 0.08308721 0.9657397 3.1023133 1.39986 -0.9145191 -3.3233156 -1.1671033 -2.4697068 3.3918233 -0.16462964 0.5506996 2.3186717 -3.1906528 -0.85326815 -2.564815 0.07463786 3.9290197 -1.1883409 -4.5579734 -3.8561769 -0.17080797 2.0233204 0.6052381 1.4859203 0.092741884 1.277864 2.9015281 -1.4278985 0.27976513 3.8248076 -0.081288695 -4.001786 -2.0907102 -2.3507023 -2.752098 -2.555365 0.12999997 4.07983 0.7673366 0.31576508 -2.4479594 -1.0465567 -2.1694977 2.4293418 1.4920769 -3.2627754 2.980131 3.9035954 4.302671 0.4636302 -5.569126 -2.9582708 2.2614043 -3.93471 -0.98737544 1.2670195 0.9388362 -0.07188077 -1.1350025 3.1423566 0.53485554 3.9925313 0.4185078 -0.18809615 0.23451334 0.61741924 0.79258627 6.375301 5.90509 0.693784 -2.4598885 1.4965526 1.9149903 0.040153284 -1.8830395 0.5864994 -0.07988143 3.2382922 -3.1791859 -3.4879932 -2.8580823 3.8425016 1.4427308 0.91185445 -2.1479282 7.0378604 -0.24386814 0.62036973 -5.785875 0.5434936 -2.335208 2.8513768 1.2744243	1-D-1,2-anhydro-myo-inositol is a conduritol epoxide resulting from the formal epoxidation of the double bond of (+)-conduritol B. It has a role as an EC 3.2.1.48 (sucrose alpha-glucosidase) inhibitor and an EC 3.2.1.10 (oligo-1,6-glucosidase) inhibitor. It derives from a (+)-conduritol B. It is an enantiomer of a 1-L-1,2-anhydro-myo-inositol.
6537204	-0.38593122 7.860502 -5.184979 2.0604098 -4.4150305 -11.611422 -4.5853224 0.1331734 3.8020992 11.994289 5.538462 -4.305187 -7.1532993 15.753828 7.388254 -0.45022073 12.479242 -3.6245418 -25.559471 9.96836 -8.479087 -19.507412 -11.604504 -0.3008684 -9.497938 5.946872 -1.3952391 14.878549 3.672795 -12.572614 4.4548507 -3.8383017 -2.0409603 11.49995 22.294842 -1.4071553 -4.4952645 11.704735 -6.1028852 -4.4518433 -9.105794 5.762091 6.9708104 -6.2834883 -2.166293 -6.052039 1.5785846 -0.16430786 1.1287497 16.258165 9.974854 -9.296898 14.548464 -0.6391115 10.79884 5.214905 -6.014673 5.720269 -6.476753 0.37043685 4.188489 -4.463382 -1.4978776 16.926855 -6.6902833 -2.643535 5.9207215 7.728872 3.3965065 -10.4830675 -5.3455377 2.7252305 -13.375934 2.6094658 5.477947 -6.1838393 -11.366931 14.597141 4.422211 7.7537713 -9.450606 -1.9919018 2.1726716 8.179757 5.4459953 -6.179387 8.110011 -6.3851933 12.288096 -8.819465 0.95584804 4.2125196 -0.7704563 -0.25035667 -6.1698833 2.6583369 1.0436602 3.8955142 4.5077634 -8.829184 5.4108434 -10.124818 -10.534956 1.0169555 11.360496 8.007896 -2.4389434 -8.362705 -4.560993 7.2369394 -11.772214 0.8142731 -2.0047226 -4.5845556 14.519679 -8.204363 0.27028602 5.802068 10.170914 8.399661 7.898514 4.6402802 -7.9764028 -2.0847368 12.6944275 -25.555857 20.845629 7.414739 -11.105435 12.632528 8.006033 2.776787 -18.087929 14.817274 21.951162 5.065248 9.182112 0.91861576 11.367387 15.977435 -5.31942 -2.2955396 -1.8504431 4.8191004 11.508394 -3.1534355 -5.8072567 13.707276 -14.268263 -0.670455 4.038048 -0.118639976 -17.302425 3.812055 -1.7063868 -4.3907237 15.878011 4.954821 14.540395 -10.52345 -16.164156 3.7421553 -10.418787 -2.5952783 1.9358644 -2.0572724 22.404692 13.845311 -15.333103 -1.9342449 7.596364 14.097099 3.9279604 3.985682 -4.024496 -4.4943237 6.7986093 11.837257 -3.6104145 2.7686448 -6.703091 3.8431635 -12.36598 -0.7117896 4.1676545 -7.186334 -4.961428 0.823382 2.9673378 0.13243216 6.364587 7.217458 3.1464472 4.113493 5.227675 2.5664818 6.6272726 0.96017444 2.5715396 7.892628 3.9452422 -4.585104 5.640762 13.178075 6.2183504 2.78366 0.76431656 -1.9553518 -1.1180599 5.2933674 2.8769915 -0.082632646 -0.19308925 -9.428374 0.278476 6.2881823 3.1285152 -0.17270362 -2.473505 -5.327573 -0.27065682 -8.094448 -2.7052639 5.5940123 -5.908404 -9.49304 -9.286962 0.24465378 1.4281942 2.0974994 5.202317 1.4558003 6.040965 -0.5548017 -1.5885096 1.8794036 8.279681 -1.6773621 -10.228447 -11.01201 -5.82506 -2.9027328 -5.3649635 1.0376837 0.59251344 -0.9076544 1.6924437 -0.63429385 -4.478038 -9.166572 8.97713 3.1836557 -4.651005 10.305508 6.579467 6.5093727 7.4314504 -11.441913 -4.7788773 1.856152 -7.9331737 -0.06802228 -7.0774584 -3.2677135 -5.245898 -1.8663237 5.33408 -3.2318952 11.189324 3.6692204 -1.1080728 -5.917949 -1.1028392 1.1211425 12.11542 2.425628 -0.5564121 -1.6338865 3.29582 -1.9349601 -11.430948 -5.083607 0.48764947 9.898646 5.9611716 -10.652769 -9.314967 -4.392898 14.785529 7.3388214 -0.73986423 -9.083554 20.658792 -2.1192293 -2.1746483 -17.072737 3.494145 -5.589474 2.6299 7.073989	Rosaramicin is a macrolide antibiotic with activity against Neisseria gonorrhoeae, Chlamydia trachomatis, Ureaplasma urealyticum and Mycoplasma hominis. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative, an enone, an epoxide and an aldehyde.
447628	1.1476481 5.040503 -2.0354705 -1.2510382 -3.038417 -3.54604 -0.10333323 2.3257372 5.498387 1.4690943 2.699118 -4.203614 -1.4763681 8.928474 1.006113 0.6899507 5.34767 -1.3669825 -10.394811 5.712558 -3.4660664 -6.43956 -4.741749 -1.9645782 -2.951963 0.16306762 0.93473315 6.137348 0.21212241 -4.9988647 0.77718127 -1.3600196 1.9870229 5.153849 6.644831 2.3153892 -0.17978525 4.37896 -2.23113 -0.8357883 -1.695157 2.4372547 4.1696095 -2.578819 -2.1455855 0.5643159 1.7046984 1.0157526 0.16701414 3.109772 4.6237564 -3.1940644 2.2846036 1.8595433 1.3608359 -0.6555947 -0.7932723 -0.3606109 -2.7746382 -0.616788 1.0535915 -0.33776772 0.03742592 3.9021106 -4.0715904 -0.89297414 0.27536696 3.987154 0.1494624 -2.365311 -0.20519608 1.7735614 -3.4442668 -1.0669639 0.6199011 -2.2445729 -4.240741 5.583878 4.826902 4.1096516 -2.007121 -4.8376713 2.1117043 4.0529447 -0.24980116 -2.029425 3.6422892 -0.11198443 4.738393 -4.7103305 -0.01957506 0.050942406 0.59241223 0.8739144 -1.9972181 2.5677946 1.659513 -0.12056422 -2.9825509 -1.6253403 0.2617699 -3.2891717 -6.6913304 -0.34700614 5.759135 0.79829794 -0.1823854 -2.4678493 -1.369028 4.771429 -3.968611 0.3538213 2.2094696 -1.1833285 6.2745395 -3.1996047 1.5674125 0.8817987 3.3937259 4.399535 2.8269272 0.80450577 -6.5109363 -2.8681836 4.480606 -6.4727607 5.8289347 3.1698937 -1.7438737 5.103701 3.5173364 0.71191585 -9.383121 4.2976017 9.812682 1.5015182 5.3806043 0.3145057 7.5119557 8.801222 -1.2677412 -0.72925997 0.15883034 3.6256526 8.553844 -3.04217 -4.524895 7.4140716 -4.175424 0.524599 3.2084415 2.0027769 -9.968701 0.18270484 -0.3221663 0.5308641 7.3445683 3.527452 3.8389049 -4.731025 -5.040486 -0.6365584 -7.983058 -0.24149156 -0.29912832 -5.002024 10.12779 4.195435 -5.9950066 -0.9588743 0.55432934 1.2921509 5.0861177 -2.4197328 0.4016231 -1.6353946 5.1938376 4.9234138 0.9265541 3.0582566 -0.9873884 0.6963005 -3.806228 0.7355131 2.5841024 -2.0800896 -2.1348388 0.8702954 1.0083067 -0.6572365 5.364131 3.7188983 1.1663876 -1.8358749 -1.0687307 3.1198008 2.0167918 -0.9504143 0.5517149 1.3959157 1.9531937 -2.0162628 2.8862956 4.023102 3.320934 2.8452697 1.57307 -3.779611 2.5129323 3.8354576 2.7644615 2.4068365 -1.1738867 0.8736584 2.2223957 1.4777443 -0.26747787 1.6982799 -0.7920845 -1.8037603 0.32428598 -5.639912 -3.4014845 1.4656188 -4.940631 -4.0533967 -0.57570255 -1.5450109 0.44971254 -1.3619049 1.3216484 3.6998584 1.173005 0.22000062 -2.816939 -0.9271114 1.7377735 1.7377551 -1.3790566 -2.9635568 0.1499916 -5.164213 -4.4924016 0.25216123 0.2208046 -1.3221128 1.6710026 1.5728607 -2.7630703 -0.7731471 3.8369844 2.220282 -0.02922523 2.4177694 0.5614164 2.4084787 2.2534897 -4.9155884 -1.7165715 -1.0955403 -3.128116 -2.058285 -3.3947682 1.8809445 -3.5239336 -1.8435055 1.5267264 -1.8104548 1.6262962 -0.69043565 1.1927309 1.3228791 -1.9514412 2.1566696 5.5603395 0.6458268 1.0267913 -0.9533295 0.05937484 -1.9776446 -3.5404377 -3.1549394 -2.2329378 2.2159193 3.0449555 -5.3972535 -4.0863423 0.16891211 5.3728895 1.6865094 -0.12355827 -3.989383 9.524816 -2.852629 -0.3807042 -6.401275 0.93934834 -1.4049975 1.1794453 2.8092206	1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine is a carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 1-pro-S, 3-pro-S, and 4-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. It is a pyrimidone, a carbobicyclic compound, a C-glycosyl pyrimidine, a primary alcohol and a secondary alcohol. It derives from a thymine.
124202405	8.290745 25.162617 5.5846024 -8.111046 6.105897 -28.365265 -6.040588 16.058332 1.2038531 18.696878 22.046608 -17.42595 1.2188015 10.5832615 7.9325356 -10.848794 11.432743 3.0773268 -41.817467 16.160635 -19.33617 -19.377691 -20.484499 -21.631731 -20.153883 11.518132 5.2412076 26.0084 -9.119051 -17.834385 0.36738807 -3.4942946 1.773287 19.117235 29.561592 11.200482 3.09372 25.240917 -0.13807045 4.963414 -11.753063 -4.2028894 -5.954453 -8.769986 -24.408783 1.6256765 7.167554 2.079596 -3.7398777 14.4538555 25.194258 1.8953527 17.79994 14.713571 21.3662 -9.412688 0.8297936 0.011389554 -8.14583 -15.775073 4.927391 -18.564856 9.888732 25.125017 -3.5209224 -1.0145395 7.241763 2.0075264 9.000139 -3.905746 2.6092312 6.033001 -23.933937 10.850775 -0.23828588 5.122129 -21.127174 16.516624 7.311342 7.244869 -11.378477 -8.723834 1.4521106 15.822692 3.002201 -2.6456864 12.892338 6.0633154 22.442268 -17.258636 -2.6174562 1.2631019 13.571583 1.5161902 -8.111186 -2.310835 14.651521 -1.5000542 8.376239 4.303722 12.844825 9.728955 -16.455683 -1.7113545 -4.47116 2.49379 2.1858444 -0.08805418 10.693501 26.759495 -20.974339 -2.3002653 -18.669886 -6.309901 14.022681 -2.145591 -8.488404 6.5967665 18.960468 20.419569 26.994255 0.10415146 -23.380915 -0.15960501 18.261858 -36.625008 35.653885 23.56027 -8.783994 28.834257 19.896944 -4.111589 -21.225088 22.707132 34.41544 -2.041952 11.53637 1.0821033 34.702713 21.178043 -3.6170657 -5.5605116 7.2603106 20.332222 34.58654 -31.857443 -9.881795 34.177902 -31.16101 3.171758 16.505274 -0.43593222 -31.631712 5.439008 -9.791515 7.904004 21.173616 26.774067 35.01202 -15.465611 -23.600187 4.636627 -24.20433 -13.461225 15.060856 -10.409068 34.083252 19.822838 -19.020868 1.4544475 7.9207582 16.91927 12.635579 -4.6483636 0.3925516 -4.7539883 32.85151 11.842364 -6.6227674 -6.024194 0.35562432 0.17246881 -10.238344 -1.8452162 20.633738 3.243732 -3.0790777 -7.053052 5.9044414 2.1123068 16.210182 18.332312 3.4718473 -5.014469 -2.8113067 12.718919 6.183219 -0.6061592 1.563668 0.7256907 -7.8048787 -9.649103 14.52608 17.084167 6.8265257 -0.6419709 2.31916 -7.6771607 12.058282 11.380802 2.3316042 5.8385644 4.2538705 -4.4824142 2.7969222 10.74975 -4.463116 4.14201 16.863995 -5.494755 -6.610732 -2.8930984 -12.00587 11.795226 -27.185312 -7.7856565 -13.262323 0.10768439 -1.0959952 2.0225806 3.5051115 12.695107 -7.1464915 -8.010879 0.27283508 2.1706467 26.471579 -6.1166553 -10.545526 -10.3484 3.5923333 -1.7070174 -1.0005101 -6.976512 12.451679 1.5189984 0.33770838 -10.348879 -6.921968 6.795614 20.792366 9.091471 3.5943925 2.7970972 1.9835846 6.2334604 11.076928 -24.413462 -13.234465 -6.558131 -1.4920521 -13.262174 -6.955913 -5.055419 8.306402 -3.3440714 13.939923 -0.10501647 15.485501 -8.264863 -4.36443 4.4996853 12.983118 -1.9041985 22.141588 16.607977 -4.0173554 -13.194869 6.1632442 -1.0956664 -2.864755 -2.2954302 -9.970882 1.6375064 17.519896 -5.823519 -0.76674056 -10.574442 15.955043 0.70256317 16.652409 -4.218005 20.197428 -5.9511995 6.5841026 -19.210617 0.34794226 9.004207 7.1886086 9.067541	11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an 11,12-EET. It is a conjugate acid of an 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA(4-).
198243	1.5831456 2.6430125 -1.8040062 0.07647388 -1.8347979 -2.3516638 -3.767822 0.7039433 1.4885223 3.505441 2.498687 -2.4343061 -0.31974673 5.449948 2.1612654 0.09059408 3.8132267 0.60823286 -3.4091318 1.864153 -1.963521 -6.0939517 -4.1754956 -0.090530515 -2.2037494 0.73459566 -0.35833973 5.262644 0.089470394 -3.848252 0.9361967 -1.5436184 0.63008887 3.0816796 3.876232 0.51412165 0.15926307 1.4674206 -2.5438733 -0.11330239 -1.9834713 1.8890916 6.688895 -1.4078351 -0.25695643 -2.6130319 1.406153 -0.9967139 -1.5003183 0.80451596 4.7596607 -2.3741076 3.867385 0.29241824 0.2798296 2.8678048 -0.79321647 0.9043087 -0.19900464 0.06725292 3.5606039 -2.286986 -2.8350728 4.002476 -1.6075047 -0.95849717 1.9604654 3.0539181 -0.09513439 0.08908274 -2.1728175 -0.1969385 -2.2251515 -0.8214644 1.8501352 -2.4019487 -0.46123183 4.78841 2.6373775 2.5793097 -0.24407946 -1.7010099 1.8576888 3.1588523 0.8997109 -2.8996835 1.3629223 -2.9152005 5.3596997 -2.4356716 1.0393124 -0.6716972 -0.98194504 0.78574085 -2.2467704 2.046685 0.42917085 1.6469262 -3.01947 -1.6752056 -1.1652644 -4.4216623 -3.5903418 0.4152353 3.900238 1.2830964 -1.2341316 -3.8034117 -1.1882365 1.7359697 -3.404666 0.7250004 -0.12262809 -0.68410933 3.7396793 -0.9741329 0.07521794 -0.8521786 3.5416439 3.0345454 1.6529368 -0.3370971 -2.3223205 -1.2305822 4.991462 -4.9274726 5.287391 1.1544936 -1.0390626 3.6388462 1.8213446 1.501358 -3.7979927 1.0703706 5.51051 2.6080675 1.7613772 0.74827635 1.6457226 4.4475946 0.30932426 -0.25219885 0.049484372 2.2008035 1.8791058 -1.7148831 -1.7791324 1.7842011 -2.3782387 -2.0939875 0.3311877 -2.041007 -5.1460814 1.001571 0.7875583 -1.4399048 2.9957418 0.48923874 1.5466566 -2.390112 -1.1314042 1.397083 -2.8750162 -1.5456954 -1.3699598 -0.6609861 4.310783 1.9392171 -4.253184 -3.4772782 0.42804366 2.4246926 2.0249186 0.04906051 -0.80059373 -1.6300175 -0.4315108 2.1485012 -0.09108189 2.9644976 -1.896157 1.80422 -4.5123043 -2.6195688 1.8143271 -1.0747669 -3.856267 2.5100996 0.77353525 -0.17938744 3.3997304 1.4403435 1.5048827 -0.70077324 0.0805445 -0.34017837 3.9386096 -0.808065 -0.020133905 1.7105937 0.6367662 -3.3870027 2.0828912 4.8384457 1.2192823 2.3869712 2.4386632 -2.2320127 2.0752459 1.9492295 1.3158593 0.80078846 0.15900518 -1.7027544 0.95717764 0.75016856 -0.006407261 -0.43642062 -1.0078673 -1.1574531 3.0660086 -4.516475 -2.2014718 -1.012962 -0.24675888 -4.450559 0.14822263 -1.067574 1.0333658 0.5205674 0.48100173 1.4516289 3.3126566 -1.7116984 0.9872133 1.034562 0.40080944 0.07303575 -0.32849437 -4.1947584 -2.6550195 -2.6234741 -4.1930823 0.72892964 -1.9150245 -1.2029579 0.8554289 1.9063839 -2.704662 -3.485389 2.2937133 2.2658057 -0.4451506 0.93497515 -0.2617299 3.3453853 3.2562208 -2.1172144 0.417831 -0.9385197 -3.2117422 -0.6475377 -3.2387183 0.26309097 -3.0121586 -2.7108462 0.98741794 -0.5510174 1.8377501 0.49721387 2.1176035 -1.1850245 -1.3635412 4.7267265 2.3598394 -1.5890894 0.33175555 2.2765183 -0.95042974 -1.8289568 -5.8143363 -1.0366789 -0.4875414 2.7453148 1.8660167 -2.580981 -4.0591655 0.886342 3.2006702 1.7898788 1.0621516 0.19824238 5.740805 0.9805971 -1.1299087 -5.3387136 2.248897 -2.045949 -0.44759488 3.5967379	Methyltetrahydrophthalic anhydride is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methyltetrahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.
161233	-0.031533226 5.431445 1.5983998 -1.6460226 1.3429414 -9.532733 -1.4101207 2.2218173 2.6654522 2.9644232 1.7857318 -3.1327734 -3.6073954 4.755811 2.9021182 -3.6159437 1.8992301 -2.5438907 -9.648345 5.1797895 -3.2606328 -6.270405 -6.314499 -3.4874156 -2.145735 1.6731803 -0.42399994 2.5727317 0.61169267 -5.854586 -0.74526924 -2.7326808 2.8148193 2.8624957 5.903127 1.1959863 -0.1622675 4.434214 1.3877001 1.1621457 -6.225926 2.6020477 0.33704305 0.1588473 -1.6054567 1.410357 2.40214 0.15307441 -2.7234397 4.122578 6.1915717 -2.109525 4.529018 2.0437443 5.3007216 -0.5420402 -3.6399045 -0.2535336 -3.3031998 0.15360053 3.3597126 -3.116156 -0.5397918 0.61339694 -3.0862803 2.3531604 -0.3999622 0.21579705 -2.4400885 -2.1388469 0.6864122 2.6046233 -4.896538 -0.39357027 -2.205438 -2.663152 -8.125425 2.8285627 -0.45108175 2.6203146 -0.54389113 -5.2734265 -1.899687 0.0344405 -0.59113896 -0.40718895 3.30424 1.6721709 2.525649 0.20982742 -1.5297023 -1.9338757 0.07920863 1.6532658 -0.60097307 -1.2852372 3.2244651 0.9431311 -3.7109354 -2.2318375 2.518927 -1.5180002 -5.8441353 -0.43346268 2.9369528 1.1847566 1.1053519 -1.4293095 1.3750639 2.7882822 -1.1109197 1.0902301 -0.625386 -2.1605995 8.082795 -2.8750672 1.8857412 0.7399892 3.9780104 5.08853 6.1944203 -2.5607202 -5.584942 -0.948107 3.9872057 -9.462775 7.7468367 4.111119 -1.9965351 3.4737904 2.0035758 2.7920544 -6.721253 6.332241 10.186194 4.4185486 1.9083388 -4.142503 6.890255 6.1463413 -3.100088 1.4295757 4.051886 1.9979213 11.346242 -3.936528 -2.7899113 6.017258 -4.800515 1.8007797 6.648201 -0.3679435 -8.08238 0.08826463 -0.20127511 1.9077959 7.4979777 1.7553282 7.9051228 -3.8798451 -5.8518972 0.55635685 -3.390294 -1.0746189 4.2348638 -3.7740867 14.135771 2.6906335 -5.0607224 0.48962906 3.70837 1.9573851 5.514122 -0.32110375 0.21264264 0.19204256 5.8187184 4.154925 -1.347285 -0.74226487 -0.31119716 0.43364382 -5.988624 -2.6836638 1.1019356 -3.3489609 -3.0257113 -1.5739632 -0.106777 -1.0412761 8.295629 1.5131841 -0.06414065 2.926494 -3.3304896 1.4890282 2.558816 0.7531888 0.5135275 -0.45520046 -0.45447472 -4.6989374 2.101797 6.915168 2.6807687 0.34816486 1.4573969 -1.1686469 3.122095 4.2045093 -0.51512694 1.6647027 -1.6493338 -0.503855 0.6827313 2.7377994 -2.655144 1.3511345 3.4035103 -3.9440258 1.2495767 -2.9161255 -3.2899547 2.2638412 -3.2236383 -4.188157 -2.242263 -0.19554597 2.9635222 -0.7960392 1.5726914 3.3875253 1.0319998 0.89855176 -1.8135872 -1.5189992 2.1791842 -1.3346617 -4.9567227 -1.8020092 -0.39361387 -4.2362547 -4.176746 -0.22488135 2.986462 -0.6960292 3.1226058 -0.5526616 -2.377201 -0.32471886 2.7613049 5.310316 0.19514054 1.7680559 2.4941201 3.7767162 0.9571662 -6.0759416 -2.407342 -2.5248034 -3.0810282 -3.559629 -1.1526091 -0.100732185 -0.9260365 -1.9534162 0.92894 3.8427684 3.16223 -0.22429405 1.1974417 1.5410693 4.1772676 5.054063 7.357146 4.2581286 2.5668561 0.05567039 0.22203128 2.7457197 0.040151857 -3.1525893 -1.7486296 0.945279 4.6488066 -4.2412424 0.25371045 -2.4475389 3.649428 1.3708813 4.0772786 -0.3054591 7.72936 -0.98325646 3.189714 -6.896843 -1.2020664 -0.29301754 5.3434277 3.6592913	D-ribosylnicotinate is conjugate base of D-ribosylnicotinic acid. It has a role as a human metabolite. It is a conjugate base of a D-ribosylnicotinic acid.
134692076	-0.45195246 21.927649 10.230488 -16.94222 1.0547495 -41.953682 -4.0552316 8.260509 6.446575 13.776314 13.536803 -21.732435 -12.266526 1.4687599 4.0433536 -10.38673 7.0440736 -5.1337166 -55.441147 18.89579 -20.313093 -34.760838 -19.401415 -31.21046 -17.74358 18.126629 9.241885 25.606316 -8.207226 -22.099537 8.08824 -16.024097 0.66088915 26.513071 38.92086 12.668625 -18.088232 40.397533 -2.1000412 13.2468405 -21.781284 -7.4201636 -1.7654301 -2.8187292 -23.46134 -0.8189012 -6.9759026 19.260006 -7.0723305 45.351036 26.087185 2.107924 26.958254 13.977227 31.22145 -9.91732 -0.53912747 18.325844 -5.167864 -11.766716 6.8503613 -31.512758 7.671436 33.807262 -2.0741792 0.3509413 10.889371 3.1802506 3.9349709 -14.8529 0.76268244 5.6031833 -28.504265 14.574724 -4.9634256 -7.7902093 -29.636496 27.0867 3.05876 9.974364 -30.233845 -16.378508 -7.915071 19.762957 15.503323 -8.467169 20.145231 10.495692 36.903034 -13.63447 2.6726599 9.389735 7.649602 6.069022 -2.325086 -3.636222 15.992805 3.691496 4.8798566 6.3797226 27.497377 5.7463593 -31.871265 -5.1017904 1.2278715 12.366182 -3.2183814 6.9321027 7.4213414 26.323595 -21.46835 15.470402 -10.699071 -5.9690123 28.741514 -17.819042 -12.446116 18.487185 27.834345 30.33942 32.7079 13.09624 -30.409286 -5.821088 21.508429 -56.070232 39.324375 36.164906 -17.953663 24.85873 20.691456 -1.1785768 -31.910202 36.153637 47.4956 -1.5313247 12.714659 -0.9723378 53.739704 20.895723 -23.420412 -0.46742567 7.3111715 18.61496 54.782524 -43.29029 -21.064821 46.468704 -34.0968 4.1473827 16.020058 8.322623 -29.468634 13.14494 -5.67126 13.946657 40.258026 36.234875 58.063732 -10.407057 -48.09682 2.8465695 -25.137342 -15.120481 22.396862 -2.6585867 56.202568 26.831001 -28.018787 13.377047 17.603588 34.599995 12.652907 -4.2012258 -11.384392 -0.49553537 51.304096 35.640907 -28.696007 -29.30423 -14.926505 4.737248 -26.928034 7.1976013 16.212477 4.912464 -0.45872477 -10.644068 18.251595 15.887853 18.48803 31.385939 0.6006464 6.282972 2.1191401 15.7082 9.330827 14.586758 14.672733 5.867674 -9.63842 -2.7675564 15.251765 27.827286 13.110321 -15.38233 0.5196558 -0.0030241013 0.938009 13.298935 -0.22329792 -6.0772867 -2.528723 -21.057238 -5.6510777 14.229662 -17.05262 -4.466552 24.094702 -14.394726 -7.2345114 11.542749 -11.336167 25.692669 -41.343693 -9.570094 -25.349209 8.336629 -8.305008 25.686794 0.084472984 7.5790114 -7.173953 -7.0881124 1.9434264 1.1148559 34.764973 0.29633492 -33.11906 -12.637736 -3.5546126 -5.766316 5.4205785 -10.312056 21.246296 8.313078 4.1532016 -15.308806 -13.056908 12.213448 19.337822 4.5653205 -11.174142 15.401142 12.167667 6.1355295 13.425442 -34.434204 -20.91047 -1.8676931 -6.625189 -22.043776 2.1845913 -9.660172 14.019863 -6.810393 14.630656 0.7974086 32.915546 -13.04714 -6.4576163 -5.047064 1.0882437 6.305398 27.913372 42.409813 -10.995702 -16.826597 23.462868 3.9604366 -9.844124 -2.7751424 0.11285439 -0.81155956 33.393425 -7.2189612 -8.764842 -4.6548567 31.675957 13.601545 26.928642 -9.5866 42.505524 -6.770816 11.456593 -41.09264 3.2025077 -6.2562995 22.384367 17.086214	Ganglioside GM2 (18:0) amide is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been converted into a carboxamide. It is a sialotriaosylceramide and a dicarboxylic acid diamide. It derives from a ganglioside GM2 (18:0).
439506	-0.94581777 0.552665 -0.14884664 -2.808772 0.47181633 -2.118934 0.1545365 1.7160516 -0.5803878 1.2946433 1.642555 -0.6552155 1.2726563 -3.432566 0.20621586 -2.1082757 0.38143164 -1.242029 -2.9198039 2.1644077 -1.8932316 -4.4058466 -2.279719 -3.1845908 -0.8071078 0.593034 3.3360434 1.192339 -1.1740398 -4.2345653 0.49230212 -1.9507623 0.46560124 3.2721057 1.1101979 3.161132 0.35374248 3.4478562 1.1802267 2.767347 -0.9088744 1.0383761 -0.47792402 -0.24158677 -1.8264012 -0.00097522885 0.36946893 0.64179283 -0.90974194 3.4006724 2.7947397 -0.029021159 1.8522308 2.1175323 2.7634296 -0.6509133 2.0332248 1.3907804 -0.33446804 -1.4128518 1.1562893 -0.045256037 3.0626721 1.1812341 -1.9301639 1.8177545 1.822279 0.22706541 0.23074572 1.0001808 0.68424416 1.3944945 -4.047189 0.8361206 -1.8367127 -0.59801376 -2.836435 -0.99251795 0.983435 1.7531104 -3.3313851 -2.3887079 -2.043768 2.8083649 2.1910539 -2.4919589 -0.4617057 0.41264647 1.9868702 0.6746465 -1.1683931 1.2557731 0.11534902 4.1737733 0.20050304 0.3898582 2.0479853 -0.88685834 -0.3734476 -0.20670788 1.6981316 0.29139325 -1.8976164 -0.95005053 -0.40603697 -0.96425784 -1.9712921 -1.8100297 -0.16734679 2.789706 -2.6688519 -0.71063703 -2.6927402 0.3227461 1.2615528 -1.7661759 0.69432515 2.4073613 -0.5871872 2.3991807 1.062202 -0.30633152 -0.029951721 -0.9040188 1.5545207 -2.5285437 4.182424 2.2356083 -0.4719078 3.1403828 2.2269857 0.9942284 -3.0961473 4.2015452 1.6158596 -0.9994866 -1.0290586 -0.4046626 6.5848827 1.9018644 -0.11599384 -1.5427626 0.13622758 2.2392507 2.712155 -4.910888 -0.6426512 2.8360717 -2.721005 -0.08072005 0.17031667 -0.14143623 -1.8799133 1.7528608 0.5353633 -1.1946787 3.126111 1.4295993 3.3895845 -1.6079421 -4.800679 -0.33979344 -2.4906845 -1.7434964 1.6797341 -1.7632462 2.8101635 2.9778082 -4.108868 -0.27002323 0.053204134 1.6968305 2.019751 1.055862 0.01985772 -1.3257663 4.065013 4.5565605 -3.0951548 -3.1245072 1.4095819 -0.3198668 -1.2387011 2.2859318 1.293137 0.7922085 -1.7074379 0.6965672 0.040785022 1.2689873 2.4490783 1.4967055 0.2830311 -0.7240636 -0.25737822 -0.11534831 1.6357951 1.2131442 1.1868792 -0.38485512 -2.0619464 -0.9552369 1.1240907 2.8078604 -2.2486966 -1.0785062 1.5943737 1.9484364 0.73356456 1.7872131 0.022595927 0.30791396 0.4697285 -0.8363887 1.2553414 1.6600088 -2.9496932 -0.5515134 0.53499997 0.7986285 0.7110196 2.6733472 -2.2727966 1.0740426 -1.7664462 0.7974831 0.62878764 2.3058634 -2.0829263 1.3928542 -1.433156 0.7993647 -3.7020593 -1.7947686 1.4621223 1.515141 0.0668425 -0.40088522 -0.8618983 -0.0946112 2.1166763 1.9028187 0.6828562 -1.1299628 0.40464824 -1.292756 0.38318327 -0.4118731 -1.5604011 1.1001464 2.641705 1.1436496 0.9636916 0.5319907 -1.8753254 -0.6016023 2.278137 -1.3411409 0.5996944 -1.0401585 0.589367 -2.761441 -1.1850377 -0.8599327 -0.27817035 0.47991633 0.6176312 2.2289424 3.1230233 -1.4405358 -0.41824245 -0.096169196 2.2390873 2.4217727 1.9229704 -1.6875798 -0.8337294 0.50446117 0.4087147 0.9837143 -3.0011518 0.94476265 0.75179034 0.5883627 2.9522634 -0.9460818 0.59742016 1.2177557 2.127667 -1.1085362 5.1753783 -1.6174033 2.8253536 -0.8000947 -0.84611726 -4.4269114 -0.03073579 0.82465434 2.2487423 1.6767012	N-acetylglycine-N-methylamide is an amino acid amide that is methylglycinamide with an acetyl group substituent on the amino group. It is an amino acid amide and a glycine derivative. It derives from a glycinamide.
5047209	0.21590662 0.034149807 -0.03133304 0.13619319 -0.1913577 0.32489976 -0.06810055 -0.08031494 -0.19810718 0.3674317 -0.0125822 -0.07909665 0.2185121 0.087804444 -0.08461964 -0.33242178 0.1185322 -0.05156584 0.16064183 0.10413693 -0.027536709 0.2476673 -0.19614755 0.0031776796 -0.049938895 0.08876098 -0.15140057 0.02712196 -0.03629118 -0.09813816 -0.28730893 -0.004574409 -0.035490137 0.16439119 0.15722644 -0.10020469 0.05848631 0.3703918 0.058612853 0.2110819 0.01229707 -0.26866058 -0.01130794 -0.0228224 -0.025193818 0.19444673 -0.06763143 -0.30572265 -0.35614228 -0.4022854 0.17399214 -0.22823392 0.111041784 0.15021683 0.052461155 0.15162891 -0.04001531 -0.03427433 -0.10818664 -0.064004794 0.36203894 -0.19407219 -0.14725721 0.2221656 0.11998028 0.041116357 -0.11459683 0.24532111 -0.00910889 -0.061211016 0.10377955 0.07380306 -0.37715372 -0.18908437 0.059600435 -0.14236541 0.057804737 0.01639964 0.31691313 0.026137667 0.103397645 -0.15725382 -0.12928106 0.3510422 -0.07260736 -0.2346979 0.118576385 0.2517498 0.10724259 -0.0064863926 -0.12493292 0.07765917 0.026226157 -0.11943717 -0.4007995 0.2466237 0.02980106 -0.27142498 0.10000189 0.083209895 0.36612818 -0.2990367 -0.20506749 -0.039435536 -0.11613974 -0.016532088 0.18104528 0.14652736 0.11920515 0.24883589 -0.11128878 0.4156465 -0.106023334 -0.19387428 0.08189563 0.17254435 -0.15011837 -0.31033164 -0.032851145 0.11628566 0.20934734 -0.08566851 -0.108002625 0.048816904 -0.14813884 -0.14623314 0.10320039 -0.024724212 0.06766623 0.11113393 -0.017782263 -0.26680282 -0.1121031 -0.11237433 0.033640224 -0.21957752 0.25144997 0.07248863 0.22896832 -0.1750859 -0.07889264 0.10924922 0.0990693 0.10400192 -0.05931571 -0.11242029 -0.0898379 0.18078609 0.08249583 0.03611435 -0.32569322 -0.13019355 -0.22850324 -0.029129773 -0.056490622 -0.039089035 0.038640402 0.3816696 0.015001517 0.17931026 0.11096305 0.04639975 -0.104469955 0.05196295 0.064074375 -0.0019240617 -0.026710138 0.035026908 0.052594986 0.12010544 -0.12315103 -0.097748585 0.012906907 -0.013173426 0.081259504 0.060066774 0.33178556 0.052330695 0.19370559 -0.0011762476 0.04085873 0.0019600256 0.010059536 -0.3328142 0.18061118 -0.00872479 -0.583282 0.10168955 0.29585344 0.10143223 0.40012515 0.41785306 -0.13980578 -0.018331297 -0.11590057 0.24393208 0.48910642 -0.15445806 0.14217103 0.08515457 -0.091213405 0.039204706 0.0825553 0.22106689 0.055164356 -0.13150162 0.22129852 -0.17794214 0.17487183 0.26520228 -0.17365012 0.38816005 0.17292249 -0.017160188 0.40304422 -0.20672801 -0.09011908 0.0003567567 0.12328868 0.06245499 0.0051200185 -0.2588443 0.1239394 0.096811816 -0.43884337 -0.19117329 0.044923846 -0.13667277 0.14855729 0.018759828 0.10272623 0.28436112 0.13786511 -0.14895104 0.40057713 0.088067554 0.0412828 -0.03458107 -0.088447876 -0.19097824 0.29645717 -0.08473575 -0.18661492 0.013369957 -0.22684178 -0.32633084 0.10051092 0.017851783 -0.30428466 -0.15963754 0.07891109 0.111526564 0.15225962 0.3101665 0.21153598 0.09537799 0.19258277 -0.19943187 0.1005033 -0.19479115 0.08893577 -0.08153188 0.041806202 -0.084327884 -0.065572076 -0.08116627 0.06659102 -0.06768093 0.13045815 0.0087116575 -0.18158787 0.25900626 0.31974193 0.12147792 0.12518579 -0.16327101 0.14984258 0.2046163 -0.2729254 -0.2730893 -0.06505057 -0.00011798254 -0.26076537 -0.074857324 0.13152911 -0.17126577 -0.25353453 0.1339085 -0.11529338 0.026985258 0.33365974 -0.05413841 0.078564815 -0.099381596 0.0059074424 -0.14914884 -0.1139995 0.33449656 0.39673978 -0.049446303	Hydrosulfide is a sulfur hydride. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a hydrogen sulfide. It is a conjugate acid of a sulfide(2-).
102011	4.4445314 7.5407386 -3.577925 -2.474707 -5.642782 -8.013566 -9.63243 -0.9839911 0.5502625 9.970753 10.3349 -5.790047 -0.82415193 12.65146 4.650519 -1.3541441 13.192668 -1.4099966 -13.564761 6.5357575 -5.675906 -11.892808 -9.837794 0.30602702 -8.098768 0.5711421 -2.1004004 17.097721 -0.33865535 -9.654527 -0.5795935 0.34694245 -0.27676013 5.690035 9.525905 1.5156325 0.380361 5.8914604 -4.4952855 -0.9374637 -6.133069 5.5191483 13.691151 -5.6393375 -1.107158 -5.3673 4.267789 -4.359175 -3.7669423 4.467866 8.759799 -6.357896 6.745949 0.19527966 1.0833304 8.72647 -3.077157 3.827608 -4.269061 0.6226497 8.306498 -5.4623775 -4.4032216 12.487039 -4.5788455 -1.0919416 3.357812 5.31577 2.0654018 -2.0105474 -5.903428 2.2212722 -7.4404025 0.050677598 6.6905766 -4.988958 -2.495392 11.700658 6.1534185 7.4433746 -1.4362509 -2.8720326 0.6300275 8.850413 0.0003196597 -8.557292 6.0372148 -6.668616 15.281713 -5.2415733 5.1071553 -3.966214 -4.4217043 2.56186 -3.9488277 7.617429 -0.76417154 1.5613774 -6.768567 -3.9559457 -1.060133 -12.948973 -9.815718 -1.6428055 8.302222 5.4751096 -5.2825336 -12.06152 -5.010559 8.138848 -9.191953 1.2121344 2.6834645 -2.376166 11.084937 -6.2216196 -0.32468605 -1.786665 5.329528 9.299369 1.6334598 3.145044 -5.800278 -2.9868658 12.670292 -14.58128 10.936334 6.04831 -2.9607677 10.660117 4.150595 3.815367 -12.398417 3.9485013 11.90633 4.9960294 4.4417195 1.5545672 7.9439926 10.498048 -5.1471095 -0.09603843 -0.58645475 6.332074 3.6608455 -7.616835 -6.8010054 4.569255 -6.385393 -1.5957731 -1.028799 -5.52818 -11.693635 2.736566 4.4250007 -3.0940664 6.173795 3.4222798 5.469702 -7.2201524 -5.0186543 1.9546658 -8.801932 -5.6595445 -9.2179365 -1.516116 12.815525 3.8181307 -9.251826 -5.082745 0.41856945 3.3108408 3.078944 1.1695954 -1.9067191 -5.7099943 1.8622644 8.147457 -3.7961993 4.036453 -1.2469488 5.8665533 -12.027926 -1.1635073 6.2599974 2.1553535 -9.286295 4.9439807 1.0948327 1.4418566 10.3472805 3.7140517 4.725173 -6.9798336 1.807231 -0.7542011 11.712923 -0.49000925 1.0807649 2.6959157 2.8221738 -3.7300777 5.0070467 9.713607 5.481654 5.944671 6.2527156 -2.5288327 4.308286 7.1726413 -0.56055915 2.3667746 -4.1594505 -7.4426 6.0669494 1.8142958 -0.03129687 -2.2202065 -1.6581881 1.8416445 6.809925 -10.260638 -6.0943894 -0.97657794 -2.1853626 -6.6237445 1.9577777 0.31242302 2.1886356 3.4020307 1.4623455 3.1064386 6.9143076 -2.8135004 1.2807343 3.045325 0.9139888 0.8502983 -2.251847 -11.06469 -4.2150297 -2.3112526 -8.419358 3.4691143 -7.664311 -6.01375 1.5541782 5.0065293 -5.2327776 -5.513759 2.9504154 3.4981875 -1.1900992 0.79315376 -1.9606645 7.653747 6.2000737 -2.688357 2.9798002 -1.4814616 -8.389102 1.1502428 -6.4338737 2.8341198 -8.54308 -7.1345844 -1.0744963 -2.4208746 4.2017283 -0.21169597 0.29186186 -2.5576742 -3.268432 11.953938 12.119037 -3.7081003 -0.74930644 3.815353 -4.1753125 -6.6397142 -14.142856 -6.811779 -1.4999723 6.74319 0.98664063 -8.523899 -10.553302 0.12125672 10.990802 4.132469 3.4960802 -1.6216931 15.969194 1.3683615 -3.825813 -12.18387 4.276491 -2.962138 1.8498192 7.107787	16alpha,17alpha-dihydroxyprogesterone acetophenide is a 20-oxo steroid that is the cyclic ketal resulting from the formal condensation of the hydroxy groups of algestone with acetophenone. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a cyclic ketal. It derives from an algestone.
53239790	-0.23968634 11.926632 1.6920394 0.15812792 2.2108634 -21.441553 1.9347953 6.2898474 12.887013 3.960953 4.8809943 -7.3489256 -7.50029 11.527544 3.213771 -4.018952 4.7294908 -4.2600055 -24.916847 12.056471 -11.161388 -16.406723 -13.09741 -5.1357245 -10.405697 1.238653 0.113459036 8.786287 -1.579667 -10.147354 -0.043790706 -2.3752515 3.493287 9.130992 17.47823 2.979579 0.37791392 9.507988 -0.32706976 -1.1149896 -9.343927 6.2684155 -1.5607657 -4.3231616 -8.036137 0.19419786 3.2491097 3.5694234 -0.88565356 11.185233 14.486313 -3.8429668 9.392174 4.0961475 14.907955 -3.9875205 -4.0336385 1.745684 -8.183811 -3.0074506 4.6180553 -5.073846 4.1152654 5.9146695 -6.15258 2.7083037 5.1375337 4.5389004 3.9138799 -6.189251 2.6973403 5.6694317 -14.464727 4.853006 -1.2850409 -3.890713 -18.585968 10.418266 2.4646537 4.896583 -8.707665 -10.64752 -2.9021816 2.725138 1.2155299 -3.0792933 11.948703 5.082916 9.439172 -5.494281 -3.2060356 -0.93281525 2.5778766 3.7180004 -6.9333744 -0.2963845 11.656859 -0.15449643 3.0350118 -2.8704164 7.868645 2.1317425 -14.841845 -1.6080346 6.563398 0.057285823 1.0875759 -3.170924 2.4354548 11.300485 -11.438981 -1.0914319 -1.4463111 -1.0559124 16.450262 -4.7446623 -1.3212146 0.83316183 11.860386 7.7311263 12.0533495 -0.0018162429 -17.44007 -3.4987621 9.350233 -19.489687 21.237715 11.521991 -6.01214 13.570286 4.017112 4.56548 -16.567795 16.250292 23.89464 3.3390539 9.575867 -1.2573633 17.65448 16.153473 -1.4039683 -3.4080043 1.9545109 7.073269 23.949883 -8.119564 -4.0129776 20.77772 -13.93427 0.7463262 11.219988 4.1030416 -18.715185 0.6087187 0.29143733 4.4237556 17.952301 11.305312 17.029161 -7.6605453 -14.205066 2.3444524 -16.144598 -3.335059 6.249222 -8.414446 27.065601 8.389028 -15.036246 -1.8759102 9.273969 11.265508 9.520715 -4.1963778 -2.0652008 -3.5364585 16.415255 10.284504 3.3756356 1.3303206 -7.1555 1.7596258 -9.600811 -1.5432376 3.1363947 -5.2978153 0.15774392 -4.7929544 2.4273055 -3.8681734 10.377674 7.306459 4.4954543 2.4400496 -3.52557 5.7027555 4.173752 -2.3932009 -3.6491873 0.6853039 -5.2187996 -6.82173 6.9831815 14.787608 7.2260137 4.643704 0.58648336 -2.159101 5.425303 9.660973 3.1432467 -1.7521889 -5.8174067 1.5990536 -4.3534756 7.1077523 -0.93236446 3.5068226 6.5458694 -4.0082664 -3.5781562 -6.9546146 -4.6934166 5.3208413 -6.433111 -10.603886 -7.6238728 -1.1118903 2.608069 -0.7034186 -0.31658798 6.2354026 1.3602791 1.2136403 -3.644837 -1.5203735 11.4433 -2.2626112 -9.387425 -6.0621786 1.4887792 -4.1066546 -4.6897445 -4.879964 9.56623 -0.15798488 3.733869 -4.897778 -1.893179 -2.9810193 7.4497027 5.5574455 -0.64054227 4.600866 3.0039797 10.281964 0.18108745 -15.020838 -5.4574213 2.1628263 -4.7348523 -3.5678203 -0.87613654 -1.0124204 1.8944123 -4.139438 3.898879 3.7842052 7.437221 -2.555229 1.9787138 1.8046428 5.446548 -1.6026776 16.09417 11.306878 0.8770484 -9.350896 3.9091535 6.323071 1.03932 -7.2916756 -3.8367245 1.3996134 9.11027 -10.128389 -4.1454115 -7.3071203 9.68616 1.1850357 5.543743 -5.2878556 17.181053 -6.396197 3.638979 -12.7631 -6.229019 -1.0039604 5.8344398 6.6381755	UDP-N-acetyl-beta-L-fucosamine(2-) is a doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-N-acetyl-L-fucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-beta-L-fucosamine.
146014736	0.13682677 15.835913 0.48740685 -7.153741 7.7469034 -13.833348 -1.9522864 4.1160536 3.479935 7.972165 0.247084 -10.633341 -10.742868 2.861033 -0.5687282 -9.5756445 3.7198534 0.45525622 -33.10836 13.458591 -14.840613 -19.972937 -14.4937315 -21.94097 -16.05024 15.869068 3.3150773 18.579712 -9.369217 -11.76276 -0.55575573 -3.7441797 3.6582015 21.714481 25.65385 3.072297 -11.854644 30.678495 -9.347199 3.4009645 -15.617261 -4.776816 -2.5771213 -0.9552612 -18.787632 -1.4364944 -0.1328701 6.9162574 -3.3540044 26.544842 12.937461 -3.896762 14.857467 2.01378 14.755704 -5.301762 -0.33111212 4.7438345 -3.8656695 -10.16586 0.7308824 -12.517963 6.258092 18.235382 -0.83840746 -1.9843438 6.7779527 0.17584065 1.6340562 -4.9143343 1.7804471 13.687389 -15.621548 6.1958165 -2.8557968 -5.758399 -21.257246 20.498766 2.2681813 6.755527 -16.718145 -15.104325 -5.078668 5.954303 6.384609 -2.8480697 9.660233 11.810227 33.634888 -10.567028 -4.528649 4.519102 2.6413925 5.7842174 -8.721052 -5.3803687 9.235148 -6.609373 6.1824493 7.4395523 16.93902 2.5597038 -17.484098 -6.2046695 5.58401 5.707008 5.7042913 -5.6783667 1.6592609 28.864552 -20.979036 6.689059 -14.188222 1.234854 22.11362 -9.677267 -2.4957364 3.2941315 7.246007 24.38442 22.239563 0.7594285 -28.099762 -4.5036764 13.033177 -45.87974 38.39484 15.235868 -10.016875 23.941893 22.354404 -13.123898 -16.319265 29.67794 34.050808 6.1034164 7.1828737 0.9497014 31.905998 17.250738 -15.896607 2.6987998 4.838816 12.388612 34.911083 -22.341352 -14.0419035 36.523247 -26.373379 7.083401 16.19396 8.843124 -8.041421 2.8817265 -12.48336 11.635312 32.2414 24.082691 35.56754 -13.187548 -30.524567 -3.0448933 -24.82734 -7.0164595 19.579655 -7.707626 35.717873 16.58988 -18.518578 8.659596 13.781497 17.997849 11.059781 -10.480794 -3.6065164 -7.0301895 30.656199 20.854242 -16.998375 -17.988167 -7.9045525 2.712476 -16.17847 -4.49418 11.718684 2.9017823 4.6023455 -3.5396347 10.209292 3.918775 15.454074 21.90405 0.19721922 7.012935 -5.5937085 6.272454 0.95956326 10.576397 5.0617437 3.2791588 -14.134741 -8.402795 12.011065 22.434242 9.102232 -7.6396317 -5.9648843 1.549919 -6.9843917 12.371273 -3.9038172 -6.8807945 -1.999619 -17.603403 -0.024746783 13.390854 -10.719153 2.2560546 8.466685 -3.5592017 2.7216306 3.2720902 -7.519728 11.616035 -28.771198 -13.00945 -13.42267 0.7583869 -0.6994832 5.5836287 -1.4056376 5.800748 -4.9954195 -6.958476 -1.739057 5.71113 26.9486 2.034646 -13.96177 -2.9904437 9.496184 -4.4232044 1.4441963 -6.7959223 12.199168 -1.1799469 8.9319515 -10.032431 -3.5294151 7.224192 14.148805 4.299092 -0.6465764 6.6981144 1.8846164 8.324765 11.574125 -30.45561 -7.9408884 -5.809002 -4.141224 -15.854658 -2.5105429 -7.9809995 17.423 -8.737282 8.185479 5.8856373 14.024263 -7.9934263 -7.7157683 1.6426504 10.489929 -0.037775397 25.106934 22.996286 -5.482805 -20.536465 7.49742 2.7881653 -2.041275 -10.806265 -5.1408844 -6.506925 24.318686 -9.5430765 -3.66281 -2.8556023 20.73442 5.4667006 8.753094 -6.7276835 26.650906 0.4083964 17.358442 -24.889204 3.3428452 0.27806264 11.517669 11.252927	N-(3-{[alpha-D-GalN-(1->4)-alpha-D-GalN-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a disaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a disaccharide derivative and a member of biotins.
517055	-0.64477456 2.793539 -0.073433176 -1.8424802 -0.971175 -4.008645 -2.4604678 1.8270864 -2.21675 1.5927122 2.5584967 -0.9120747 -0.03701605 0.89374685 1.3800949 -1.9072026 0.2271508 0.34714288 -2.799856 1.8032857 -2.6953971 -1.0088434 -0.35977522 -2.7283351 0.43912822 -0.6974612 -0.5940275 2.0443337 -0.3273138 -3.263229 -1.9530165 -2.3709364 0.9810221 0.9747908 0.016599208 2.3519642 1.9900064 0.7205775 0.10261522 2.188647 -2.5096858 1.4596697 1.4083582 -1.0894878 -1.1922338 -0.36282754 3.074334 -1.4958595 -2.129652 0.32252523 5.013857 0.08181915 1.6372397 1.8062882 -0.30030572 -0.75845224 -1.023607 -2.9880588 -2.7548568 0.92725194 1.0538156 -0.03427896 -0.4163121 -0.31901848 -0.7755665 2.186593 -0.48016733 -0.44013014 -0.7683555 0.8065704 0.25904894 1.8900478 -2.1934679 -0.23106813 -2.0434844 -0.8784263 -2.0278153 0.7194628 0.9248717 2.486487 0.8924684 -2.5662427 0.28773177 -0.35085812 -1.5858036 -1.4847612 0.30866337 -0.31804165 1.4904972 1.078189 -0.62182826 -2.7864375 -0.69170135 1.5015049 -0.24773885 0.89307106 0.3899476 -0.41631743 -3.6702998 -1.2054206 -0.9629718 -1.7576712 -1.7734373 -1.5757722 0.4688903 -0.275619 -0.3356349 -2.5204544 0.6740061 0.38219813 -0.29320616 -2.3719988 -2.0097263 -1.1495943 2.936806 -1.0844684 2.5920284 0.07807176 0.1855349 1.6004267 1.0230093 -1.9391795 -1.839015 -0.9530602 3.048446 -2.2701664 1.868375 2.4293664 1.0059149 -0.25228268 2.4873672 0.963832 -3.5939949 0.90328395 1.7878097 1.7150335 -0.87325406 -3.1005092 0.40957007 1.4390692 -0.64166284 -0.2056776 -0.16061093 1.7772291 4.964573 -2.2703083 -0.004796773 0.742981 -1.045918 0.7480362 3.7725296 -2.797798 -5.20247 0.11308442 0.29649615 -0.30318454 1.69848 -1.5328703 0.2846045 -2.895842 -0.9328217 -0.25786087 -1.1819913 -1.0666472 1.7949207 -2.5062141 5.0185356 1.4018223 -2.4956794 -0.98960984 0.0655631 -1.5673778 2.5724678 0.40254694 2.1494503 -1.8634183 1.8805891 0.74987525 -1.709333 -1.2539364 4.3747888 0.33142298 -2.8112707 -0.0017084628 0.36367902 -0.18538344 -4.1917267 1.7354211 -0.81452686 0.35869244 3.8853858 -0.49349704 -0.23861746 -0.78025615 -3.7900107 -0.98297554 2.7913117 0.37497324 -0.74947536 -0.8718948 -1.2534833 -4.305832 0.65520465 2.9981072 -0.02232344 0.113322586 2.1581883 -0.7554871 3.3289847 2.37019 -0.9342297 2.9587681 0.5717455 0.73565984 3.1757789 -0.17312576 -2.5069106 0.43398264 0.3998956 -1.0567936 1.8100094 -3.1280172 -3.0171216 -0.922426 -3.5993366 0.050910756 2.8579965 -0.5462217 -0.09924259 -1.3268552 0.7867703 4.177857 0.375502 -0.09071495 -0.55540866 -0.6301239 -1.4062858 -0.8682651 0.5135609 -0.51713455 0.7345609 -1.941376 -2.2925801 0.16723189 -0.44341016 -1.9494765 2.0007238 1.1366577 -2.6399775 1.1873442 1.7144314 3.4378064 1.5927223 -0.5070613 -2.0149617 0.48120883 1.6875182 -1.5270643 0.9472072 -2.6303253 -0.5327917 -0.6208303 -2.0172467 0.7876132 -2.8689659 -0.97701603 -1.7610786 1.1476296 1.0393726 1.6973085 1.3035848 -0.31261408 2.5403614 5.144026 4.1284323 -1.9642938 2.6185057 2.2687192 -1.1096545 -0.10206829 -2.526337 -3.1519458 -2.384956 2.08707 1.806319 -1.0768739 2.3979454 -0.66527915 1.0766968 -0.40775478 3.1472852 1.1897464 2.6247323 -1.6085211 0.6520613 -2.0439675 0.040612288 0.20856199 1.7544483 2.135407	Sodium benzoate is an organic sodium salt resulting from the replacement of the proton from the carboxy group of benzoic acid by a sodium ion. It has a role as an antimicrobial food preservative, a drug allergen, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an algal metabolite, a human xenobiotic metabolite and a plant metabolite. It contains a benzoate.
996	-0.9778676 1.920635 -0.43355465 -1.2487899 0.90621305 -3.3859928 -2.6615517 1.0206453 -2.7570527 0.98949885 1.826581 -1.2093685 0.6914086 2.176708 2.163179 -0.8020533 0.7434708 0.33149427 -3.1317806 1.5754126 -1.3824935 -0.6249713 0.48373732 -2.2102275 0.82374907 -0.8297887 -0.6801139 1.7898071 -0.37154418 -1.4171308 -1.1865535 -0.7541929 0.6692065 0.35570705 -0.6506401 1.3988191 1.5194228 0.33049366 -0.22515948 -0.32744247 -1.5801748 0.9988252 1.5369573 -1.2807279 -1.3035791 -1.0716393 2.8378437 -1.0813528 -0.30610433 1.442258 2.7586844 0.5215656 0.7059287 0.48375148 -2.0263145 -0.012261819 -1.7435156 -2.1599073 -2.121474 0.29149094 -0.5432608 -0.014375463 0.21030231 0.36354083 -0.07003145 0.7708136 -1.1079785 -0.46894765 -1.3497496 1.379855 0.08499977 1.7384504 -0.4877841 0.80530834 -0.57408214 -1.1885105 -1.3093807 2.4901628 1.2058357 2.1384077 1.4020214 -1.0230591 0.33552384 -0.2287485 -1.4621487 -0.9770374 1.3079896 -1.9552274 2.8394217 -0.17449522 0.07735278 -3.3657951 -0.11834311 0.60157984 0.41806006 0.40461648 -0.9721788 0.3726814 -3.4047666 -0.39547554 -1.2199436 -1.335918 -1.8090109 -1.2354544 1.66691 0.73142797 -0.14863855 -1.8624895 0.95848036 -0.8144084 -0.67423356 -2.4662855 -1.4669169 -0.86059546 2.3875384 -1.9281793 1.8154926 0.07962398 -0.16099912 1.8085114 -0.040137924 -0.008056734 -1.8669443 -0.62103605 3.4349403 -2.4179652 0.31684443 2.1161118 0.55497146 -0.3353809 1.6877867 0.22619238 -2.5553107 -0.26324123 2.025788 1.7242295 -1.2772502 -2.4303038 -0.27314115 1.3019519 -0.74317485 0.29496235 -0.19593655 1.6956058 4.5941787 -2.3400836 -0.07262075 -0.16903286 -2.154929 0.84880817 4.361273 -2.7722323 -4.942108 1.1857027 -0.88903415 0.58280885 0.9147018 -0.74568856 0.076101884 -3.5516243 -0.2726482 -0.540746 -1.0261667 -0.8880514 1.8268752 -0.42488903 4.5757113 1.2163185 -0.73606914 -2.148043 -0.44409737 -0.7253828 2.6053731 -0.1536091 1.8954266 -1.8705671 1.5972675 -0.46072808 -3.0754087 -0.022507876 3.3947728 -0.023089062 -2.8157918 -0.3436576 1.6717427 0.3521433 -2.8995264 0.70461035 -1.4850874 0.5674843 2.6751363 -1.1306205 -0.2766284 -1.2415321 -2.8561995 -0.7936014 2.0945373 -0.2265377 -0.6291444 -0.38649517 0.7138778 -4.1995616 1.0151716 1.1556581 0.19326411 -0.55651546 0.5078386 -0.83744913 2.5141273 1.3492459 0.106601775 2.8299668 0.13090834 0.329234 1.8566661 0.07331752 -1.3596762 0.8975663 -0.21705228 -1.8128581 0.93901414 -3.3212478 -1.817572 -1.4983193 -2.8445897 0.20989615 2.2839017 -0.48709676 -0.18752106 -1.2491403 1.0108831 3.369751 1.2779734 -0.057423264 -1.3345032 -0.25936627 -2.0038633 0.21242794 0.51451993 -1.2503885 -0.32303402 -1.2731453 -1.2954918 0.19102718 -0.25505048 -1.1564587 0.61359817 -0.6950263 -1.6677843 1.4058505 0.2686248 2.9146936 0.79472536 -0.5667632 -1.2781873 -0.1253824 1.1683074 -1.6850173 -0.27726626 -2.002775 -0.948362 -0.83875024 -2.744944 1.1480975 -2.5619023 -1.2861617 -1.1428304 0.6543919 0.0700288 2.2292018 0.87446415 -0.85287976 0.49853566 3.4636075 3.3391128 -1.4731277 1.4242038 2.272489 0.08038266 -0.44399107 -2.338844 -3.086653 -2.0019383 2.5406783 1.3554811 -0.93943477 2.4594197 -0.48133737 1.8653142 0.08666805 0.7439201 0.8365045 1.9831574 -0.5822047 0.65968114 -1.4762118 0.9113088 -0.6613416 0.44108146 1.3279802	Phenol is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has a role as a disinfectant, an antiseptic drug, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a phenolate.
71668279	63.055626 170.92628 -25.957924 2.3705592 42.341084 -183.33237 -59.678745 122.7171 115.685936 64.71277 86.07822 -133.21608 -23.482155 186.90782 37.1537 -24.951942 63.304214 2.056954 -274.43793 121.25032 -102.48056 -105.04949 -166.82713 -55.00914 -121.35159 -1.3274058 -35.50277 120.19139 -5.249382 -108.5135 24.135925 30.868124 44.28516 83.57805 167.63902 7.132883 25.93074 94.3986 5.4316363 -84.968796 -64.78279 59.88678 -13.730115 -50.510857 -102.69895 -9.313521 45.162582 6.835426 21.634825 44.282322 123.41794 -71.682724 62.784904 80.32682 89.401306 -59.40064 -28.807667 -54.003326 -105.748505 -63.971943 26.30711 -30.563002 48.02521 106.853584 -75.06346 -14.354445 15.108506 58.783173 38.783722 8.675028 5.31008 21.973225 -130.67601 34.254486 -7.8588223 21.146725 -137.70155 128.2858 66.4206 68.493835 -47.521606 -93.02621 48.27995 70.74337 -44.99591 -12.616355 124.26046 30.244064 105.334465 -117.2758 -37.351093 -29.02439 36.922382 -5.4078074 -69.55364 10.801699 84.08547 -42.583546 12.868038 -27.880495 24.777569 1.7198162 -141.87465 -10.520219 84.00156 -8.57781 63.980633 -43.807514 13.468383 134.28683 -98.254875 -16.88914 -28.36298 -32.56137 167.6938 -43.798424 0.5251879 -2.2771611 145.69398 83.13712 125.7044 -18.516346 -239.264 -16.968575 125.655266 -147.53372 230.94191 75.90691 -26.98955 128.50441 62.29185 31.545637 -168.5708 147.42484 248.8775 23.78635 106.26006 4.2684546 133.9433 171.22002 37.937096 -45.679256 27.59325 97.3449 196.26442 -47.395798 -57.151 212.25034 -164.64365 18.782215 138.18993 23.21683 -235.6164 -21.056557 -44.124493 45.586586 178.20015 135.10623 117.3622 -91.507195 -81.19073 -33.742157 -225.52734 -34.33635 25.765236 -119.85327 272.75415 81.44019 -85.45716 -44.67058 49.369556 -8.171361 130.02916 -79.588974 26.77292 -34.850834 115.297325 27.687262 77.57538 80.07539 -27.682934 7.011181 -10.831734 -46.06194 120.79501 -43.826675 -1.3921402 -44.592495 14.665497 -69.17223 140.42284 17.957039 -4.952135 -25.6642 -56.092045 70.56913 -26.249054 -75.17386 -40.9272 3.5800836 4.0348463 -80.84298 77.48986 106.71657 85.93757 60.341774 27.635695 -99.72899 82.32238 89.41298 57.339348 52.328815 -23.761614 100.53591 -6.5980444 103.11715 45.623188 73.134895 12.07827 -53.99553 -31.208647 -212.90987 -61.379578 24.951622 -96.42645 -115.63539 -46.540062 -75.7438 55.5409 -66.18373 -1.3638574 79.88114 10.206825 11.048238 -35.363235 18.83684 122.892 -8.205591 -9.328543 -50.861942 28.02042 -103.17816 -69.83829 -7.506851 57.216988 -30.99493 32.09622 -58.988926 -14.771098 -36.26103 84.19928 66.13413 55.709652 0.112976044 5.689033 108.88784 -13.698984 -188.3137 -52.398087 -34.175068 -56.416767 -35.30774 -50.199387 41.791744 -8.867108 -50.415874 18.789904 13.733586 7.9269404 13.027584 24.16082 67.58322 68.06297 -55.478615 181.9312 27.355589 57.404423 -95.29877 -12.910769 19.629456 40.16556 -103.96206 -38.083973 19.722258 39.34226 -136.8665 -30.044588 -72.56346 41.03995 -61.374695 9.016828 -57.82572 149.76392 -53.761192 13.996077 -99.71258 -42.40294 24.631557 -10.044798 47.175236	5'-d[GCGAGTGAT(6-4)TATGGACGG]-3' is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, two deoxycytidine, four thymidine and eight deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence G-C-G-A-G-T-G-A-T-T-A-T-G-G-A-C-G-G, with a (6-4) lesion at the central two thymidine residues (PDB entry: 3VW3).
136041704	2.251819 3.9632902 1.0560117 -2.5198812 -4.2271013 -6.4176216 -1.6234554 2.1443784 -3.504259 4.082196 5.3949146 -2.6475892 2.6227245 -1.0413233 0.13502218 -3.613194 2.0043375 0.5236935 -4.973686 2.6124706 -2.2300267 -4.7977786 -2.1368284 -4.7715526 -3.8418562 0.68488723 3.9770346 5.5891266 -2.6803894 -4.8335605 -3.5316641 -2.752807 0.41588575 2.9654646 4.9882255 4.050801 0.76491797 1.9477382 1.898377 5.93502 -1.6789303 0.0556788 0.76622075 -0.3494821 -1.8278657 3.364908 0.6206295 -0.9872967 -3.2588277 -0.9758981 5.745105 0.95141774 1.3989301 3.1800559 1.814046 1.1595829 -1.2218268 -0.42662925 0.038280234 -0.7732215 1.8749318 -0.9621793 -0.8339363 1.6296418 -2.788446 3.2633903 2.9683504 1.3239783 3.0256584 -3.2217755 5.024762 3.1646345 -4.9119134 -1.9674139 -3.5850587 -2.3763137 -5.048628 0.7086867 0.82127434 3.0911899 -2.8855622 -4.144534 -1.2146446 2.4332824 2.0696015 -2.3481975 -4.1941547 1.2770458 0.30866468 0.78406584 0.22398464 1.0280313 1.0286456 2.88594 -2.1102817 0.7768267 1.2656463 -2.8557725 -3.473812 -0.6264565 3.3061519 -2.3381166 -3.1577425 -3.1058364 -2.2479317 -0.03297156 -2.201147 -1.1711646 1.1229708 1.8334141 -0.6425631 -1.0471736 -4.2772264 -1.9671069 1.5098596 -0.16504514 0.25016809 2.8726711 1.6419477 3.2287533 3.3990755 -2.9117866 1.312944 -1.8460854 1.1610849 -3.9184003 4.8500123 4.2425838 -1.5941261 0.9859289 1.9976779 -0.6573621 -4.632746 2.4449458 2.5906775 0.7495675 0.40365615 -1.8104908 6.8914165 1.550783 1.0215907 0.054332055 -0.33798033 3.7374384 4.5388985 -6.6425853 -1.9448595 3.217043 0.91211325 -0.4455767 -1.017715 -0.36641628 -3.158368 -0.9450757 2.8915648 -0.19594656 2.919547 1.4632657 3.4268768 -0.38279027 -5.9332647 3.8151689 1.4752179 -2.2484841 1.7302997 -4.062042 4.2065682 4.4899926 -3.2034664 0.2425759 -0.9487838 4.073911 0.99222445 1.1160144 -0.27274764 0.17460833 4.2148194 2.9132893 0.46481454 -2.9283688 4.072747 -2.1358695 -5.232037 -0.23401555 0.045454174 -1.0815214 -5.0864396 0.70353806 0.29518217 0.8432034 4.363251 4.5503936 2.9506028 -0.56482893 -1.6504374 2.6665227 5.1464963 -0.36426607 1.262248 -0.33989093 -3.3640099 0.17667636 0.67044425 3.0038168 -1.1061007 -1.4706892 3.4663231 -0.6914704 4.085486 1.3580484 -0.519692 1.8337263 2.3636882 -1.4263734 5.0921736 -2.8947732 -1.9860263 -3.8070462 2.8607507 1.0044392 0.73972183 3.909217 -4.4156523 2.2685318 -4.108522 1.9827691 -0.35826242 1.4413646 -1.6660829 1.2623307 0.35217103 2.8955855 -1.3557802 -1.0590686 1.0068715 -1.6892947 0.7548168 -3.5592108 -2.9632971 -2.5643249 0.6642286 -0.106356114 -1.6771833 -1.2596399 0.7727158 -1.113585 -1.29822 2.3354125 -2.2528083 1.1461709 3.8244781 2.071116 -0.6909735 1.6383507 -0.87206143 -1.046569 3.4457686 -1.3759836 0.54217386 -2.7470038 1.3158062 -4.502855 -0.65105903 -2.6991105 -2.6531174 2.0317085 3.6606205 1.1140748 2.644461 -1.799254 -1.725748 0.8862689 3.5051208 4.6504717 -0.01723732 1.088753 1.058211 0.9154957 -1.6316744 -0.49607414 -4.7587175 2.9651318 -1.3604112 -1.1415478 0.90884423 -0.09014052 1.1935664 -0.27015877 1.1302328 2.0517795 5.7887726 0.20787336 0.7794348 -1.2012599 -0.804986 -1.2439668 -0.75277805 0.6058509 5.058883 1.8446766	2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid.
50900413	3.6295922 5.477834 -2.9838777 -2.8472908 -6.6361837 -2.5602593 -6.7043314 -0.83702385 0.7511515 4.911728 7.974509 -8.009191 0.30078244 12.498938 2.671575 -0.55704224 8.426386 -0.32515413 -8.506074 4.4841123 -3.5877078 -7.854466 -8.633695 0.39114887 -6.543585 -0.32441026 -2.1859944 11.829332 -1.04974 -5.8784766 2.279459 -1.5844908 -1.0629561 6.1217375 8.421201 1.8703282 -0.5867445 2.8564956 -2.1101706 -0.015254259 -3.9719436 1.8460193 10.223464 -3.906818 -0.6698918 -3.206865 3.2395225 -3.0527613 -3.822237 2.3985286 7.684884 -4.1204495 1.8799605 1.8163439 -1.0381498 7.1612864 -1.2904947 3.3805003 -1.9904609 -0.7162744 4.923547 -6.32885 -4.446744 10.536112 -2.5484197 -0.96489745 3.132313 5.687029 -0.022836246 -0.74087405 -3.3572042 0.6551565 -4.0813155 -1.894088 3.288959 -2.4729304 -0.73058975 12.127151 5.2432275 7.8517494 -2.192716 -1.6869612 1.4669192 8.4619 1.5085222 -5.662145 2.811594 -5.336255 13.651711 -5.14651 1.0539412 -2.5474725 -3.8954623 0.8878176 -3.4898813 7.34068 -0.28847247 2.750848 -6.1498513 -0.34105438 -0.7876974 -9.493146 -7.581711 0.25007972 6.018393 2.6677797 -2.529025 -7.5846415 -3.9235153 6.1442237 -5.3240986 0.79770684 0.39735603 -1.9590945 7.2535043 -1.7666476 -0.79116786 -2.5086546 4.4914193 6.8361597 0.14117137 1.6889533 -4.2076426 -0.7747413 6.7645435 -8.752703 8.301111 3.7883272 -0.53951097 5.2550845 2.5578744 1.1693223 -9.185793 0.4968445 8.883525 3.9155908 3.0630865 2.7895877 6.8211293 6.971789 -2.9275703 0.21562049 -0.95150495 3.1801252 0.24041796 -5.2399936 -6.514517 2.6489365 -2.0902565 -1.9386067 -3.221019 -1.8498008 -9.249783 3.2149444 3.0659685 -1.6660949 3.0619798 2.6756446 2.1431272 -4.338827 -0.6624416 2.3579445 -5.0941863 -3.3782196 -5.4398036 -1.6445224 8.889195 2.401009 -4.5279026 -4.9735675 -1.1489873 3.5061688 1.3750404 -1.028022 -2.9996312 -2.3536065 -1.4635068 3.834631 -3.2737427 2.753833 -2.2630448 2.6884277 -8.321012 -0.88643235 3.341804 -0.3093744 -5.7422123 5.4426703 -0.28749746 1.4299502 6.4064503 3.5342543 3.4318583 -5.0865645 1.7989907 -1.103196 7.180397 -2.408711 1.7236493 1.9957467 2.4073358 -0.84091 2.5628207 7.1239862 2.617113 4.7453094 5.11304 -3.1312287 3.762135 4.8028193 1.7266388 0.6040847 -2.1506572 -3.4183667 3.6888676 0.6881925 -0.5382782 -1.6272459 -1.1224642 3.7095451 5.542748 -7.4511466 -3.253439 -2.002201 -1.9012855 -6.504319 1.7299429 -1.0396837 1.7366819 1.306479 -0.008884311 2.6126678 5.554524 -4.268752 3.6183846 2.7440639 -0.21337545 0.15157622 -0.39684334 -7.800099 -5.5356565 -3.0276432 -6.829602 2.4951236 -5.220546 -3.7964032 1.6538377 3.4637322 -5.5117493 -4.820123 3.8990579 2.5187638 1.2489762 1.1859365 -1.5012811 3.8723738 3.558906 -1.7610271 2.7956998 -1.9610678 -6.6844826 -0.35048476 -5.9878335 3.4416738 -4.988907 -3.1079586 2.0012107 -0.52109426 3.4341745 0.9618498 2.3033671 -2.370333 -3.8869076 10.264804 7.1773515 -3.8444877 0.9434833 5.2436595 -2.606302 -5.975971 -11.554544 -4.5764127 -3.9984126 5.074293 2.8137012 -4.788713 -8.254921 0.8015611 6.625675 2.6326356 3.1076508 1.4325335 10.412259 0.9145987 -2.67477 -9.688407 1.9592419 -2.922143 -0.65258527 6.6216764	(-)-(4S,5S,8R,10R)-8,18-dihydroxy-12-oxo-abieta-9(11),13-dien-20-oic acid 18,20-lactone is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid, a tetracyclic diterpenoid and a cyclic terpene ketone.
8955	6.293206 4.3610096 -2.379483 -2.1147494 -3.998219 -6.4671755 -6.657901 -1.223316 2.6338863 9.1495905 6.0226765 -4.4549017 -1.4061639 9.5095005 2.8363602 1.6425308 10.241873 -3.0041094 -7.223964 6.3124638 -5.793293 -8.4053 -9.562887 -0.928201 -8.564244 1.9345586 1.2122674 14.188672 -0.63546044 -5.656314 0.7898745 2.9754164 -1.1404978 4.96546 9.774253 -0.6593513 -1.4148089 4.230069 -4.800122 0.41484052 -5.354991 3.8772473 12.107048 0.56719786 0.542691 -3.5186527 3.2714846 -2.8454208 -3.0533464 5.4281616 5.840903 -5.3057613 5.6248903 -1.8449355 3.4360962 6.924271 0.74732137 6.5168414 -1.3704357 0.60116315 7.203767 -5.9319787 -4.0038238 9.55142 -4.9373565 -2.40847 1.6391159 3.829284 2.227055 -2.6091125 -3.8494463 2.928824 -5.0098057 -0.7122771 5.080225 -6.3983803 -2.9708316 7.5943537 3.984614 3.4325795 -3.5804048 -2.534644 -0.97179675 7.790231 3.1443808 -7.324061 4.738101 -4.519492 10.995069 -4.8587785 4.174489 -1.4602689 -3.4508429 4.128585 -2.6271746 4.375941 -1.1216626 -0.22839642 -4.1361737 -2.251845 0.60813236 -9.664797 -8.602813 0.5396573 6.102529 3.7633207 -8.095992 -8.439206 -5.6596794 7.420343 -8.165159 2.974853 5.3091745 0.5634751 6.681407 -6.5304756 -0.25589353 -0.25279143 5.2173343 7.0339665 2.607471 3.081341 -2.2423913 -2.9876683 7.6321535 -9.64671 9.17821 3.822826 -4.8566127 8.799133 3.2939725 2.6657732 -9.469241 2.7333841 8.144685 2.8456984 5.5935855 3.8663785 8.100528 7.906072 -5.672272 0.41411442 0.9398698 5.1213064 0.27931392 -5.6828456 -5.171589 5.005527 -4.7264547 1.2992178 -3.716861 -2.129342 -4.736468 1.7817745 5.553509 -2.344222 5.8770843 4.2621913 6.124316 -3.57493 -7.7906475 1.9244697 -6.980337 -3.7775118 -11.600339 -2.6020277 7.242505 1.4808735 -5.346393 -2.667252 -0.5562496 3.3542414 1.4947182 2.204425 -2.227691 -2.39228 -0.353692 9.571508 -1.3763419 3.7345014 -2.8935769 6.6568146 -7.6467476 -0.6891238 5.4209695 -0.45777643 -2.2916343 -0.61875516 1.9234226 2.589169 7.675002 6.2071595 6.0479946 -5.950446 1.8415205 2.4811194 7.158886 -0.15074472 2.1346486 3.539085 3.9055612 -0.85485077 6.348768 7.261559 4.7793202 6.074608 2.7819235 -0.17933255 1.3938347 6.251949 0.04696928 -1.4184343 -5.1034503 -5.635833 2.7289214 3.8093605 1.0852345 -4.81802 -1.8467531 0.8033533 5.7075005 -4.7436056 -3.7897506 0.34505168 2.138628 -7.041208 -2.9554226 1.0876203 -0.23883563 5.9428525 -1.3922832 -1.6137928 5.1058226 -1.8680673 2.1651654 4.573339 3.0640552 0.83337814 -0.48812568 -8.27484 -5.005328 -1.4116439 -3.6815085 1.8478596 -5.879391 -1.2819362 -0.1219326 5.7346206 -1.3863351 -5.4405866 2.2817688 1.5915873 -2.3609703 2.726889 0.045621164 7.8637447 5.512557 -4.146092 1.8155224 1.9435537 -6.7437162 1.843893 -5.110877 -1.0604815 -6.90399 -4.4247046 1.3398341 -2.234534 4.8646135 -1.421445 -2.5861032 -0.72762805 -3.9805233 7.362653 6.3502264 -2.9919202 -2.6751566 -2.6287506 -2.117795 -6.3772154 -9.531053 -2.722758 1.2817706 0.49962914 -0.25412822 -8.389569 -10.919276 -1.1137577 9.343139 4.072884 2.2664986 -1.9266813 11.341424 0.96913177 -3.865802 -10.329788 1.8450024 -3.2993414 1.9234005 4.9122334	Pregnenolone is a 20-oxo steroid that is pregn-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a C21-steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a pregnane.
24778487	3.4097111 11.955945 0.6298001 -5.9888363 -2.0378952 -9.256343 -6.138774 3.271296 -4.308271 6.5925236 7.481741 -6.233005 -0.6463845 3.8399913 0.34803796 -1.0230478 5.560925 3.448358 -15.388079 5.192776 -5.8499446 -7.9286323 -2.5079556 -9.835954 -6.2438197 5.8066964 3.6561258 12.596215 -3.4922752 -6.385378 0.9074675 -6.2802987 -2.9681 7.5117164 13.824175 6.3618875 -1.9562329 9.702512 -4.3242993 3.1759424 -2.3475645 -4.808378 1.155325 -1.7837994 -9.03297 0.18717042 -0.41396278 4.068079 -1.7989874 8.756365 8.601755 2.869014 7.5318184 3.7206256 3.9714336 -3.4604201 1.290348 1.9563179 -0.9685817 -4.69156 0.6114004 -10.205915 1.6181941 12.056938 1.655741 -1.6921307 3.4104583 0.9907669 3.7019672 -6.039379 1.7198833 3.1417966 -6.284787 2.5010352 -0.68801874 0.5823568 -6.67165 10.481591 3.6340115 3.3552928 -7.017652 -2.5816703 2.7211323 7.6824174 3.1396804 -3.4640698 2.6721365 1.4432635 13.511808 -8.098742 2.6558876 2.0271566 5.1415224 -1.3925128 -1.569683 2.2141676 -0.4706359 0.5182246 1.3115755 0.7048813 5.363542 -0.3394383 -7.8518972 -4.074631 -1.4233626 4.0934563 -3.6316268 2.1216555 1.3481982 8.1504965 -7.1089287 -1.955324 -8.228154 -3.4285445 3.6815217 -2.0019078 -6.041766 6.7220464 7.0520415 8.225521 10.975541 2.6356673 -4.010726 -1.0835611 7.5698104 -16.58326 10.585706 12.62788 -6.3174386 8.593697 10.151958 -2.445375 -7.0803585 4.5009494 12.280091 -2.0903018 3.232626 2.7928524 13.776299 5.4468756 -4.0835986 -0.4292914 0.6100648 7.319468 11.585662 -13.510311 -4.0104375 10.305359 -8.831929 1.389744 2.4618018 -0.34364533 -12.028361 2.8158264 -2.8467345 1.4645061 7.313725 10.07251 15.046625 -5.5850782 -13.931007 4.099447 -3.7042668 -6.9527917 5.5861964 -1.1801757 10.7734585 7.7678432 -6.8119698 5.4516916 1.4531113 10.763445 0.7257214 0.34369174 -2.8558166 0.6892753 13.115 7.9297447 -7.713523 -6.6145096 0.50539124 1.2046739 -10.436565 1.7053584 7.148331 2.087247 -1.8980757 -1.3968194 5.5651975 7.042629 3.7897782 12.743744 0.9296841 -1.3393453 1.293323 5.3479176 6.549315 5.2223477 4.0536814 2.706996 -0.34350103 -1.1364466 3.9638388 4.0364633 5.3537517 -3.0141501 0.046688348 -3.9961972 2.1411047 0.85448956 0.44337043 1.3450636 4.3383923 -8.568378 0.67375976 0.73181623 -2.1121151 -5.151957 5.9211054 -5.543433 -1.5284109 4.908492 -3.6437302 7.242109 -15.300788 0.17663023 -7.914905 2.7136679 -5.158968 4.177503 4.80338 1.6172808 -0.2763524 -4.5997534 2.212468 -1.6957526 10.806044 -1.615077 -8.267209 -6.80445 -2.5343485 -3.0346644 1.1009202 -3.7921443 6.107782 3.192672 -2.6885636 -0.93889165 -3.6676404 6.079959 9.037393 2.4001143 -2.5064564 3.3872397 3.7098746 -4.6541815 10.4999485 -6.6037774 -7.5542026 -1.4965626 2.1136928 -6.269533 -2.3654456 -3.8843234 2.8926265 1.0977414 6.0500903 -4.1336246 8.459191 -3.7426922 -2.8163588 -1.3096038 -1.531254 1.4770205 5.573048 12.603085 -1.7413104 -4.118147 5.9888873 -4.1039386 -7.569731 2.2012825 -2.234551 1.7504362 9.378589 1.2301165 -2.0223048 -2.8849297 9.750741 6.0682273 4.56019 -0.51272774 11.694557 -3.1047409 2.1296844 -9.072341 3.3777735 -1.324725 3.977408 5.086049	Prostaglandin D2 1-glyceryl ester is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin D2 with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a prostaglandins D, an alicyclic ketone, a 1-monoglyceride and a secondary allylic alcohol. It derives from a prostaglandin D2.
132274134	-1.3006022 28.686335 9.517431 -22.097721 -2.6931617 -63.48769 -3.5901184 4.739299 12.173168 9.70172 13.849834 -31.061176 -16.495342 10.161436 8.380251 -17.348164 10.527893 -17.987583 -68.51629 35.318745 -31.688713 -37.840923 -30.124063 -28.318508 -32.149857 6.239686 15.104416 28.411505 -8.116559 -25.235495 7.870533 -10.456069 3.9829793 34.458042 45.4204 8.863748 -11.672907 28.575089 3.0619733 17.56177 -30.345089 8.296076 -9.089297 -0.13975112 -24.47586 -4.8986897 4.598474 13.591932 -7.6657047 56.976944 31.129017 0.8365121 17.774263 10.577619 39.488464 1.8064622 2.9403 20.677343 -12.323704 -9.88422 5.5435085 -25.531055 12.844674 21.750069 -23.770214 8.513328 21.310026 15.361892 -1.3265957 -12.208956 1.4279456 26.607983 -36.13532 8.869209 -7.4692507 -13.604287 -48.159595 26.884554 1.420819 28.993906 -36.113148 -24.398813 -19.095728 21.721724 22.94361 -16.184505 19.141321 15.314974 37.193607 -11.099669 -6.5153937 -5.9937 -7.468829 16.82709 -7.78793 -4.0875273 17.193493 4.2172523 -13.694701 -0.17371102 25.265934 -2.224132 -38.869312 -11.012976 23.81612 0.31396502 -9.905816 -3.0438304 -1.6706187 26.760632 -27.581709 -2.012167 -6.9113903 1.5350416 40.92499 -25.306755 -5.230347 21.191107 27.840942 30.1748 25.81214 4.232383 -35.56278 -7.5514927 26.41648 -63.794205 59.762547 40.939472 -24.1425 21.950619 25.07261 6.8615594 -41.71528 49.156643 58.347088 5.3031826 5.2298274 -7.0017853 53.10784 28.12673 -22.710798 -9.8778 10.219608 21.49197 65.88062 -39.44224 -19.90373 44.97056 -40.37739 2.781561 24.980503 5.7452464 -29.781342 12.56639 -3.5516233 12.373917 46.686596 29.176151 53.76335 -20.566868 -55.412018 0.12817253 -25.975807 -17.290287 18.949648 -21.435596 87.47826 24.217422 -29.43967 -1.4237539 5.286757 35.67394 24.088932 -4.835463 -9.212853 -8.82364 47.803772 45.970314 -31.509438 -31.828388 -6.511861 3.985637 -31.727657 9.079773 17.880081 -0.9391511 -0.78031784 -11.230174 13.508989 12.855306 33.62724 23.720272 11.417656 0.71743345 -4.9570417 14.157638 13.517737 7.3138356 9.17286 2.303201 -4.7616982 -13.022022 16.146074 40.23378 10.745675 -6.2451353 5.965029 9.861079 8.425315 29.469868 10.665521 -8.230325 -15.498888 -9.900428 -4.725086 30.793262 -18.571218 0.5821586 14.901248 -10.207552 -0.2368382 -4.521448 -11.472305 18.688787 -29.321415 -16.044434 -22.82863 5.9773707 -6.520244 21.228521 0.69967943 13.954442 -9.3877535 -5.4729624 5.0362606 11.08965 32.568275 -1.3866218 -31.090113 -11.611639 1.1962292 -2.720199 -1.8414272 -8.21069 21.001307 -4.167391 1.1319842 -16.99364 -16.840143 3.4808066 23.711082 15.55198 -10.231594 19.340895 4.4563365 22.78087 14.571962 -37.372993 -7.4550734 3.0521066 -13.370947 -25.900763 -1.7625383 1.2068707 5.584382 -7.4806004 17.913742 22.403873 32.47902 -9.912304 -2.3065095 0.0643599 3.9206102 10.151927 52.97932 19.955685 -2.6126158 -11.195083 6.3479075 10.076573 -10.67543 -8.75122 -2.7155337 10.979812 35.679203 -18.949009 -10.470976 -5.7174616 33.246468 -0.6832709 28.980211 -13.6465845 49.289127 -15.427937 6.333347 -45.439034 -6.7078147 -8.431718 22.500422 15.734849	Ara6-TTYVVNP is a glycopeptide consisting of the Ara6 epitope attached to a Thr-Thr-Tyr-Val-Val-Asn-Pro-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It contains a beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group.
53477652	-1.7059035 8.627555 5.7367053 -1.6446285 1.376202 -19.228428 0.6072639 -0.6085189 9.418903 5.2061796 0.25443736 -6.202795 -7.561912 7.2241454 4.8366575 -3.716245 5.9989643 -7.155929 -22.832222 11.742196 -5.6762457 -12.69516 -10.133653 -8.60046 -9.394931 3.94863 2.350133 8.997292 -0.38198403 -6.8210144 0.43359825 -2.7941022 2.5046854 10.668118 16.949545 1.2010148 -6.5368814 12.837075 2.113224 2.304188 -9.950443 1.4186352 -0.57441556 1.1706796 -4.8900824 -1.4053593 -0.40549177 5.998886 -0.86106384 19.741617 8.085313 -2.8746934 9.988386 1.9659891 14.244982 -0.75847405 -2.244105 6.422105 -2.9754605 -3.0848029 0.9468439 -9.606818 0.24585196 8.77713 -4.913417 -0.9793674 2.892721 3.631093 -0.9235464 -5.697682 0.5264046 5.592696 -8.16838 4.7965107 -0.50330347 -5.837369 -15.489721 11.904298 -2.7085052 2.3644824 -8.670847 -7.008996 -4.732677 3.2744446 5.6482496 -2.003987 6.405174 3.0959282 8.570251 -4.47904 -1.2579514 1.4177864 1.610534 3.5039928 -0.7971078 -5.961652 7.541204 1.9146677 1.5811136 -2.0868294 7.9708853 0.8775747 -11.349633 -0.879725 5.3050137 4.543586 0.96674556 0.33626878 2.0867138 6.699769 -6.7322474 4.731868 0.50257045 -1.9150773 11.193935 -8.050632 -3.8172414 3.6647513 9.346729 8.333657 10.085988 3.8806496 -11.397204 -2.8838608 5.6002827 -20.396523 16.255735 6.856305 -10.686624 8.672919 2.653051 1.7577752 -10.070133 15.956528 19.152214 5.002154 4.502062 -0.6171532 15.887165 13.488199 -8.601071 1.4249566 2.6725419 4.870169 22.739809 -8.954647 -8.224188 16.452213 -13.163215 3.8374085 9.367699 4.1540284 -9.283466 3.605161 -2.4753902 6.96146 15.695967 11.126275 20.513508 -6.3128858 -19.704853 1.4656714 -7.197208 -3.401702 6.9120846 -2.8135884 26.415968 9.485384 -11.070627 2.3127291 7.5823555 10.727661 6.7222733 -2.2827632 -1.9001139 -0.27333128 14.448744 11.533259 -4.750024 -3.8421097 -7.630727 1.2916329 -9.323675 -0.25378442 2.9886746 -1.947129 1.0152504 -7.3664217 3.4835794 0.5690305 6.8879166 6.9207444 1.8434584 4.5502515 -1.1801534 6.449163 2.2899222 2.4891453 3.2954671 1.5393741 -1.8224252 -1.7852796 5.826666 13.66927 3.9302084 -1.7747068 -2.4193516 1.3533173 -0.05868586 7.9607325 -0.15988111 -2.3040302 -6.0209365 -6.6788397 -2.9157443 7.2864823 -4.667172 0.739444 6.7674923 -5.253465 -1.9378612 0.42531303 -1.5350018 9.681416 -8.60137 -7.7439094 -8.272368 2.8158634 2.859485 3.448834 2.5076396 3.7158215 0.48309505 -0.8348804 -2.209193 2.1162338 13.325004 -0.2873477 -12.402699 -4.8789215 -1.5499252 -1.0894736 0.051852927 -2.8837388 7.3846254 1.0762136 2.4811313 -7.6099453 -3.577929 -1.3709997 4.9901233 2.0870368 -5.545006 3.1792412 7.199465 7.1292033 2.3749778 -15.731607 -7.306857 1.3682429 -5.233886 -8.080919 0.9323518 -2.0010953 4.4381456 -3.801906 7.686592 3.3120134 9.601487 -2.7458465 -1.4402795 0.2645964 4.230797 3.171706 15.589764 14.6359625 -1.5926721 -8.152968 6.6274304 3.3394072 -0.61586684 -3.4230156 -0.6860734 -0.39481637 11.017702 -6.025338 -3.5752404 -4.390018 12.491094 3.1737647 6.532566 -2.6512902 16.839155 -1.5896655 6.2578163 -13.694022 -0.86179644 -3.5946455 7.9676237 5.2827244	Alpha-D-Galp-(1->4)-beta-D-Galp-O(CH2)2S(CH2)2CO2Me is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre. It is a glycoside, a carbohydrate acid ester, an aliphatic sulfide, a disaccharide derivative and a methyl ester.
31762	4.706181 5.6564264 -3.4881072 -1.4846939 -4.198978 -2.1863956 -6.9975886 -0.9799087 1.6020439 3.8703468 3.7342494 -3.202852 -0.89923215 12.531703 2.1090806 1.7726139 8.437029 0.20854408 -4.1025004 6.5433245 -4.2909846 -3.686309 -9.292114 -1.2207291 -4.937036 -0.2875285 -1.9397784 11.204296 -0.5926884 -2.5446293 1.3809887 -0.3162639 0.6763494 4.5744267 6.63908 -0.32728878 -0.03381622 2.988953 -3.5003371 -1.5963014 -4.6121182 2.5287836 9.15998 -0.4403072 1.5054 -4.4168673 4.229961 -5.426595 -2.6952636 1.2390575 5.477581 -3.6735597 3.5211864 -0.20456064 -0.49104902 5.0584865 -1.3509258 2.1719713 -2.7904344 -0.43984896 4.9023743 -3.7426832 -5.3243194 7.007944 -1.3097985 -1.2726955 0.49027607 2.1711054 0.59121263 0.559951 -1.8581858 0.26674926 0.018887386 -2.330143 3.6513734 -2.762205 -0.9837837 10.674456 5.7445827 5.2047253 -3.0502367 -3.9543302 2.4151049 6.06165 2.909983 -5.848185 2.3593066 -4.1655383 13.021414 -6.6432953 0.11979593 -2.0004551 -2.8479426 0.095233366 -4.6468434 5.6997046 -2.42369 -0.2479269 -3.2660742 -0.42593694 0.20687154 -9.4360695 -6.7749014 -1.7661321 4.3515406 2.6721134 -3.054098 -6.695659 -2.577565 5.349087 -4.718668 0.82760334 1.4994233 0.25108224 7.4356174 -3.2325535 -1.6905601 -1.8635527 6.1112227 4.2029047 1.0876036 1.2770429 -3.546669 -0.31394452 7.1005273 -9.249979 6.765149 4.156062 -2.133227 7.699503 3.0720587 1.3158945 -9.199084 3.1162376 9.3315735 3.215323 4.2230587 2.6850345 4.5093513 6.0762877 -2.63535 0.53411627 0.7359525 4.267507 1.0748618 -2.3980536 -4.769522 4.524698 -3.0763803 0.12418178 -0.7997241 -2.0149155 -5.3281775 0.41106808 -0.102874525 -0.2643571 4.031779 2.9793956 2.4900694 -2.5186613 -4.3777785 0.019555746 -7.018659 -2.5233364 -4.91932 -3.8983727 6.828505 2.0709891 -3.4937139 -2.373081 -0.45412797 0.5403477 3.1089568 0.036804862 -0.86893797 -0.6870837 -1.5846705 5.2046137 -0.8983961 4.7444534 0.19022223 3.677981 -4.8243446 -1.5339327 3.3605828 -1.1960301 -2.0041687 3.3630786 0.35563532 2.0349207 5.6287966 1.7872256 5.1001573 -2.0030453 -0.9090466 1.1285906 4.4020877 -1.5961902 1.228018 2.2043571 4.0514574 -2.3373988 4.1075125 4.6458135 4.1813684 4.8781967 2.5535526 -2.590622 0.8598178 5.32833 2.1020274 -0.52887285 -2.0495017 -2.0414307 3.0431988 1.3878318 1.3795959 -3.1972973 -3.581265 1.9426694 6.1163387 -6.975335 -2.1575532 -1.6273308 -1.371061 -6.2744293 1.1882629 -1.719363 1.4182554 0.049455933 0.8756646 -0.8504072 6.8275123 -2.270712 2.4128973 2.4243352 0.16062531 1.8535279 0.83025783 -5.155712 -3.1356559 -6.5626125 -6.7903814 1.6806005 -4.2649693 -2.0605645 2.8026042 3.3812432 -2.5987322 -4.227581 3.3955307 3.5759587 3.2886598 0.28491643 -1.4492291 4.104792 4.5438356 -3.7944465 1.1326531 -2.918284 -5.8111715 0.32820252 -4.523277 2.2198172 -7.035626 -4.5322123 -1.5121491 -1.2885156 2.3119256 2.0164716 -0.30835956 0.4557371 -2.2622716 7.490319 6.195671 -4.932863 -0.6091409 -0.8976813 -4.504464 -5.076533 -10.401545 -2.8089328 -4.763921 3.8792233 2.352045 -7.3009906 -5.317066 -0.37963957 4.319025 0.51223713 0.6283986 -1.609733 9.69305 -0.15344237 -0.33012617 -7.872728 1.6657786 -3.2260823 -1.3756638 5.006029	Dihydro-beta-erythroidine is an organic heterotetracyclic compound resulting from the partial hydrogenation of the 1,3-diene moiety of beta-erythroidine to give the corresponding 2-ene. It has a role as a nicotinic antagonist. It is an organic heterotetracyclic compound, a delta-lactone and a tertiary amino compound. It derives from a beta-erythroidine.
71581060	9.492748 14.34148 6.954272 -25.083033 8.92979 -24.124796 -7.749176 22.18749 -14.479742 13.42857 15.5605955 -38.120113 -1.5234756 -9.582689 -7.530712 -13.262411 -7.6473694 17.403454 -39.409763 -0.3960391 -23.611155 -19.719048 -6.236563 -51.32636 -12.834583 35.452663 2.9731636 33.69981 -19.887356 -19.794617 6.433689 -18.103466 -1.972504 23.519045 30.099459 17.74739 -25.892155 54.915413 -11.082951 26.808224 -15.181749 -33.599236 -1.4608337 -5.160415 -36.766445 -2.6252089 -12.206133 14.466474 -2.8905554 32.53644 26.469854 10.903323 23.087097 19.186472 24.16352 -27.027634 4.909652 -0.5594202 2.3337786 -9.646081 -7.2676206 -43.64117 3.0868933 49.403194 22.720263 -0.23630723 -2.5032232 -0.55738676 9.646083 -11.9653425 -2.8737159 -6.106537 -18.179565 24.611334 -5.287597 -2.7028296 -7.899818 25.538376 3.3104606 5.7014937 -29.69137 -9.412127 0.5122659 26.740591 9.631953 -3.9110453 19.6408 11.299688 47.74054 -23.259436 11.160943 24.937458 20.642248 -5.243861 2.289693 -4.577629 6.473504 0.33994767 18.113636 27.79557 22.713009 18.865547 -24.429304 -1.87264 -25.494064 21.540356 5.1520166 8.804727 13.600304 37.095768 -18.359264 24.182959 -25.834982 -4.914229 13.132252 -9.890137 -4.1472173 15.613055 27.646675 39.093147 44.44242 18.104641 -34.46372 -3.6699986 13.385674 -58.664898 31.358019 41.209866 0.59533703 22.571833 43.810425 -25.040636 -18.067938 20.589973 32.443024 -8.464662 22.976326 12.4275 52.18332 -1.7100722 -29.411901 5.321743 4.513558 19.776066 46.22881 -53.675083 -22.279985 43.788616 -32.001076 6.152291 14.9904 0.66912997 -27.01185 11.035242 -20.157854 15.765257 30.085203 40.23629 58.168755 -1.6843647 -41.361374 9.052218 -24.841885 -29.306581 26.718624 4.833335 31.563393 37.63119 -19.366808 26.1724 15.148123 35.829273 -4.0525804 2.6608639 -12.002422 -3.8770688 51.104164 24.8671 -49.465607 -50.292126 0.8111102 7.198044 -20.836988 4.678403 28.096943 15.086299 -4.1802325 -1.8342724 23.0618 35.161537 10.407117 48.379856 -12.746756 -0.5426342 -2.8009055 8.902909 0.6452788 27.71432 20.503962 7.170627 -25.70239 -4.225985 15.356796 17.27669 10.136576 -32.691143 2.5972795 2.601456 -0.13031676 5.2874107 -11.9959135 -6.237572 16.638674 -35.527737 -2.473022 -0.2567178 -28.841223 -5.8709536 32.826984 -18.361778 -12.671178 17.008781 -19.26346 19.711063 -68.50639 2.4899793 -23.848186 0.8662978 -23.976042 32.05441 0.053782567 6.9769793 -21.111673 -13.301675 1.093096 1.9328766 45.601387 2.5884886 -18.092024 3.5965896 -8.455337 -15.400631 10.438693 -7.7706265 15.3895035 14.314776 10.084054 -13.905018 -15.722143 23.757126 22.937387 -3.0138342 -8.887652 14.03692 6.7089434 -4.751671 19.565126 -35.59108 -30.117609 -11.768916 0.90374404 -23.008577 -0.6905464 -15.328816 20.346785 -1.2758901 3.9173307 -26.176859 30.948406 -11.921255 -20.63536 -16.329123 2.4673092 7.070129 9.597717 43.937866 -16.009188 -21.323513 28.039114 -15.799901 -19.474537 -9.202049 -11.211285 -10.302206 35.249 9.111242 1.3141543 -4.2113914 28.841862 23.190395 29.14377 6.3723307 28.80885 -0.7453458 12.111546 -34.895454 23.00631 -5.8628774 18.503075 22.94036	C80 D-glucose mono(keto-meromycolate) is a mycolate ester formed by esterification of keto-meromycolic acid with the 6-OH of D-glucose. It has a role as an antigen. It derives from a keto-meromycolic acid and a D-glucopyranose.
2987927	0.6988894 6.650169 -2.7305715 -1.1056474 -0.43139672 -4.041179 -3.9877486 1.5045387 -1.6870904 0.9046766 4.030363 -4.9985247 3.5285933 5.096352 1.4377812 -0.91726017 3.0654826 1.869983 -7.735866 3.8281453 -2.5168476 -1.5185329 0.12716977 -5.0812216 -1.499685 -0.53876925 -0.7957485 4.199793 -3.2219367 -4.0888643 -1.2783114 -1.7209972 1.6928381 5.652959 1.6089201 2.7525854 0.5003988 2.302975 0.32334873 -0.3512913 -1.0608262 2.60229 -0.2294679 -5.6763716 -2.1919923 -2.8308384 3.3872273 0.1326259 -0.09816222 2.9727979 5.794771 -1.7776986 1.2979505 3.790955 0.10254645 -1.9598284 -2.3769367 -4.614114 -3.329737 0.30342072 -1.5928016 -0.7859375 -0.7889498 4.3247447 -0.37825954 0.9132552 0.10686907 3.0849605 0.16750585 0.69315636 0.55797994 2.9746149 -3.6454968 -1.3188344 -0.636563 -2.6497035 -6.661581 6.5276017 6.548319 7.0536485 2.4315069 -3.6977959 0.6925263 4.1819057 -1.29563 -0.9353565 1.7878666 -0.46801838 7.503053 -3.5501935 -1.714623 -2.4019046 -0.035205655 2.1913962 -1.3115603 3.1561182 2.4912481 -0.5009245 -2.0090442 -0.34950694 -0.8393722 -4.596794 -5.2858434 -0.932752 3.6134646 0.24600245 2.8172274 -6.053378 -0.41767845 4.3139467 -1.831339 -3.2888556 -4.7392216 -1.3477268 4.8718905 -1.3088484 2.5096042 -0.9998349 0.86678183 4.1536455 2.84277 -1.7408631 -6.2623425 -3.4209712 7.377188 -7.77111 7.5116696 2.8823614 3.0576491 5.515251 5.128515 -2.738969 -6.9856057 3.3714042 7.539367 2.7944765 0.5071142 -1.5814892 4.245748 6.8266525 -1.6323327 -1.0548694 -1.7687459 2.3041272 8.424651 -4.2183237 -2.3339038 4.340684 -4.383544 2.426803 4.8543596 -0.37853515 -11.870759 0.9144111 -1.3361477 -0.5199673 5.5628934 2.7374387 2.4531827 -7.1299777 -3.1077135 -0.3464935 -6.398304 -0.87758225 3.9898262 -2.8790789 9.452728 5.731057 -5.57603 -2.941465 -0.6001174 1.8961743 4.9284887 -0.345106 1.8450776 -2.727316 4.723383 3.837618 -1.9841322 2.4966373 3.0207393 -0.64095616 -4.734179 -2.7568033 3.3179514 -3.2126105 -5.368458 3.3498983 0.46983632 0.50488365 6.1387396 2.4878178 0.016046226 -1.6502398 -4.146171 -1.4658058 4.611476 -1.0518464 -0.7147844 -0.14092147 -0.2864268 -6.814978 2.403103 4.495365 0.5499107 0.7948489 1.2557399 -2.323914 4.211847 3.9566128 -0.6655374 4.9242783 3.245762 -0.8018788 5.076127 1.8689806 -1.2798059 2.0469732 1.1560557 -0.8929478 2.7853224 -7.740953 -4.7572103 -1.6464604 -9.097515 -1.5019478 3.8574252 -3.1987722 0.7315717 -3.8922365 3.797732 8.009036 1.430682 -2.9605367 -1.7985551 0.99208575 0.7927451 0.48527977 1.5310898 -0.90233016 2.6457815 -3.6715243 -2.049281 0.9139091 -1.9354411 -4.191471 3.6316466 0.2370081 -1.7154412 2.264011 3.723424 4.2749977 1.1681964 -1.4770564 -1.8640741 1.6184846 2.2429655 -4.456814 -0.15017806 -4.6319513 -0.04307805 -2.3133094 -6.7179728 0.21442443 -5.5400915 -0.7023637 -1.1702187 0.5944964 1.6567104 3.1550572 1.5892575 -2.1240654 2.081101 6.6664906 5.3756504 -4.0135636 3.5379376 3.101577 1.3815687 -2.0884488 -5.710613 -6.595675 -5.1774426 4.9299417 5.1888247 -2.7106776 2.4175336 -1.2484204 3.8606467 -0.6420138 0.95833176 0.14664158 6.6551867 -2.417345 3.0125642 -4.204833 2.8088872 -1.2714276 -0.4187309 3.2527766	Monastrol is a racemate comprising equimolar amounts of R- and S-monastrol. It has a role as an antineoplastic agent, an EC 3.5.1.5 (urease) inhibitor, an antileishmanial agent and an antimitotic. It contains a (R)-monastrol and a (S)-monastrol.
46878553	-4.9393697 14.027936 7.1474977 -1.9664512 -0.06231008 -33.919147 2.8703701 -0.90510935 19.360601 6.7156253 -0.9170464 -8.858989 -16.915503 11.40644 7.9052534 -4.017236 8.561508 -13.924737 -41.02911 19.394594 -10.465419 -24.818422 -18.764738 -9.086119 -14.821925 4.7253103 4.5720897 10.41024 2.800316 -9.821346 4.8278933 -4.372466 4.4538503 14.830391 28.897696 0.37736318 -8.801482 17.26819 3.1086638 0.19206291 -19.022398 5.861638 -3.5780149 1.3128548 -5.649875 -0.005711008 -2.0055332 12.926217 -2.8906085 35.85917 11.954562 -4.8940015 16.559362 2.1729603 24.312592 0.6859782 -5.6044483 17.184752 -6.310764 -4.2249427 7.1144266 -13.257835 2.7284942 10.563427 -10.034197 -1.0220226 8.551506 7.1336646 -2.0218766 -12.274321 0.9619382 8.731401 -15.66608 6.800429 -0.040105067 -10.6173935 -27.21533 19.394917 -1.1953783 4.244393 -15.548127 -12.304672 -8.280884 4.805284 9.779701 -4.2209826 16.248316 5.1843777 14.654099 -5.5339847 -1.5085582 -2.2028663 -1.4690387 4.9343195 -2.192752 -7.1024976 13.406261 5.4558954 -0.4366477 -5.759741 16.430681 -1.386526 -23.189281 -1.835969 16.026981 6.604872 -2.4918985 5.339542 2.9908829 7.1575484 -12.141218 9.448681 6.8505745 -3.9663384 24.850403 -16.157003 -8.907352 9.012405 17.544527 13.340105 15.136092 6.3652577 -20.843449 -6.1922483 10.356944 -31.734692 26.087341 14.73426 -21.26598 12.865621 -0.0059787594 7.364575 -20.46696 26.774656 36.27053 6.793582 8.28955 -5.7412543 26.780764 22.05345 -14.401467 -0.39251333 7.3387837 8.03167 37.01026 -13.479791 -12.714304 26.682766 -20.854673 3.616415 14.740786 7.292671 -16.778313 6.645771 0.25702834 9.988969 31.7191 17.459335 32.355774 -7.702568 -29.838156 1.3925127 -14.344406 -1.26542 9.965708 -4.108769 47.047943 11.054392 -17.130178 0.4892701 12.643809 18.383667 13.873732 -4.8557167 -5.883379 2.1272514 22.61232 22.035398 -5.986462 -3.1456218 -18.370567 2.6815307 -17.220852 0.9628982 2.4461963 -6.254755 6.439436 -13.112203 6.9678626 -0.7711277 11.211147 9.733842 3.8003347 11.533989 1.5287116 13.042202 4.2022767 2.4279191 3.5958786 3.5047097 2.621833 -1.7535119 9.908526 22.334167 9.902083 -1.9332075 -4.1248436 0.13525212 -0.6196101 13.313552 4.898542 -3.6905255 -12.947666 -6.000873 -8.775382 13.841057 -4.0191393 0.93243665 9.039648 -10.7282715 -3.5335095 -2.1684716 -0.47133845 17.474348 -8.224726 -16.7163 -15.830837 6.007834 6.876386 8.206309 0.648679 4.5450854 4.7088304 2.9357672 -2.890979 1.055759 18.427 -0.48013395 -23.495092 -10.971821 -5.991773 -3.1362033 -1.3227823 -3.8452284 16.086113 4.309676 1.7022913 -11.736813 -4.7047358 -3.0345757 6.8983426 6.009715 -10.995658 10.183846 11.780782 13.112616 0.6182386 -24.95818 -11.002931 7.16804 -11.989227 -11.036442 5.4233904 -1.2178947 3.760239 -6.895137 12.39942 8.510593 16.865246 -4.0725236 2.2154942 1.4178025 -0.027095178 0.892756 26.500854 25.536406 -2.542602 -11.877916 12.023226 10.708229 1.1589534 -4.3236523 3.9703176 0.6641276 17.810015 -14.828415 -11.273102 -6.078584 20.851845 5.9520297 7.7853613 -10.477766 30.159824 -3.8500507 6.730712 -25.820292 -4.4785624 -7.1564603 14.575509 6.827317	Beta-D-Gal-(1->4)-alpha-D-Glc-(1->3)-[alpha-D-GlcNAc-(1->2)]-alpha-L-Hep is an amino tetrasaccharide and epitope consisting of L-glycero-alpha-D-manno-heptopyranose having a lactosyl moiety attached at the 3-position via an alpha-linkage and an alpha-N-acetylglucosaminyl residue at the 2-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
6429708	0.16418499 4.6421895 0.1444554 -2.9322493 -0.16828716 -5.046721 -4.1923423 1.6153213 -3.2596085 2.2552943 4.1117516 -3.105553 1.6093283 1.9595809 0.75645477 -1.6602329 0.94877815 0.6140364 -5.853288 2.832427 -3.4123635 -1.257425 -0.41236758 -3.9265413 -1.3034172 -1.0497806 0.14603388 3.7991836 -1.9771583 -3.2278006 -0.64655805 -2.3700905 -0.6514403 1.0502117 0.8687756 2.073917 1.3965633 2.0874546 0.22764686 1.8715605 -2.150126 1.1661528 1.2111589 -2.4777741 -3.138856 -2.1813715 2.1637373 -0.56998014 -1.1649216 2.7426333 4.643489 1.2447932 0.84627545 2.1117887 0.16035867 -1.4384059 -0.043338865 -2.4047477 -2.7078772 0.3280483 -1.5382757 -1.8943667 0.60097945 3.6698256 0.03196904 2.7318552 0.064284906 -1.0781329 0.5212692 1.9544845 -0.93617725 2.1172602 -2.6280773 1.5385522 -1.4369148 -0.038233712 -2.2739933 3.2718887 0.99052167 3.7118878 -1.0276688 -0.95095384 1.0730678 0.9290197 -0.6794504 -1.5068645 2.3449802 0.03755652 5.704797 -0.98136485 0.1712803 -2.2757664 -0.4086268 1.1612523 0.5524932 1.0387685 0.24350777 0.24229042 -3.0304146 0.12314101 -0.10994089 -0.31081033 -2.3804665 -2.708692 0.16489005 0.19790688 0.21222717 -1.965673 0.019960955 2.010826 -1.0181868 -3.6748416 -4.1152334 -0.6128576 2.0913904 -1.3290765 1.5852523 1.9995565 1.2781932 2.2031257 1.2312825 0.194724 -3.361563 -0.8096495 4.1434975 -4.6847715 2.9835186 4.8043222 2.0336602 0.54913336 5.2966995 0.7799638 -4.730972 3.0179367 3.7588503 1.6757963 -1.762329 -1.8871223 2.7679622 1.3886638 -1.80841 0.6429225 -0.89298105 2.7023282 7.132788 -6.541183 -0.15469643 1.228426 -3.1518166 2.0823123 4.264151 -2.3665068 -6.767112 1.64644 -0.8871682 0.69789064 2.6885488 2.1690083 3.4220002 -3.6729324 -3.624599 0.26741484 -2.309306 -2.9261336 2.5920668 -1.34153 7.8886704 2.5031526 -3.131991 -0.13510913 0.32937357 2.5191002 2.3517616 0.8831675 0.63109505 -2.8005717 6.0359974 2.2959533 -5.6811686 -4.431428 4.5903625 0.23718774 -4.421046 0.76004833 3.3050401 1.2190502 -4.1742754 1.9952953 -0.34725714 1.355852 3.8153024 2.022808 -0.09180012 -2.903573 -1.3760391 -1.0906013 2.1291976 1.378081 -0.2166039 -0.17785297 -1.1285394 -4.2379436 0.7662717 2.131358 0.4803304 -0.28767014 0.88791555 0.059628263 3.5860412 2.9949293 0.18015113 1.8555868 1.5217264 -0.05133371 1.7033594 1.9039984 -3.9689505 0.16224563 2.1655464 -1.3888053 0.2864469 -2.0030048 -3.1470706 0.26911932 -6.997649 1.2282658 1.5465397 0.7267187 -1.2470742 0.046007723 2.104107 4.7938805 0.46991578 -2.394769 -0.055758625 0.5220657 0.44601977 -0.45559162 -0.6670617 -0.8098217 -0.043744758 -0.9977389 0.35389045 -0.30258894 0.7973163 -2.0763683 0.8004856 -1.0773108 -3.429727 1.9042985 1.435453 3.5304272 1.1415814 -0.8786338 -1.9695102 -0.5601554 2.1885414 -2.6187394 0.13741098 -1.8057148 -0.09562649 -1.4894049 -3.4920564 -0.53822976 -1.2827915 -0.521603 -0.937778 0.38036114 1.9058747 1.0232563 1.1527667 -1.5702742 0.88034654 3.4756765 6.2567525 -1.0304842 0.6713802 1.4267385 0.6525719 -0.53764164 -3.6273806 -3.2683136 -3.3824432 4.661988 4.164103 0.16006865 3.244594 -1.4796484 2.8865037 0.3923658 3.2305183 1.4045324 4.2596064 -2.4810085 1.1074747 -3.6373131 0.3539305 0.13407058 0.30141538 2.8413088	Ethyl 2-hydroxy-3-phenylpropanoate is a carboxylic ester obtained by the formal condensation of the carboxy group of 3-hydroxy-3-phenylpropionic acid with ethanol. It has a role as a metabolite. It is a carboxylic ester and a member of benzenes. It derives from a 3-hydroxy-3-phenylpropionic acid.
11986721	1.2515345 2.892203 -1.637164 1.4697961 -0.69316554 3.2763677 -2.7658792 -1.0774668 -6.0310774 7.168307 2.8846357 -0.6852909 3.9908433 3.167519 1.0414003 -5.5317497 0.81022227 -1.5233097 -0.024092793 2.4583535 -1.7736405 4.105098 -5.2432585 0.48317975 -2.68238 0.25349307 -2.4910338 0.63817847 -0.3681953 -5.692481 -5.2566886 0.6928718 -2.9332378 2.9041655 3.4962854 -0.38425648 2.5233011 5.242046 1.1966983 0.8805477 -0.20966946 -3.0606935 2.9120088 1.3991283 -4.4499936 -0.6446163 2.312741 -4.1181636 -6.109294 -5.1516395 5.824172 -1.2756189 2.742142 1.7314919 0.075288296 1.3574467 -0.4857863 -0.07054855 -2.80314 -0.95899904 5.8928056 -2.0320652 -0.19443649 5.8948984 -0.52005416 4.0561767 -3.4550555 -0.5733912 -0.8678039 0.33749688 -1.4454371 2.9456306 -5.728222 -1.4091183 0.51721936 0.2973851 -0.061164234 0.3870914 3.317263 2.2492774 2.9123979 0.84932 0.5082222 7.2099037 -4.188727 -2.1280363 4.0696235 -0.60672295 3.7020698 1.2760805 -1.8053769 -2.1679127 -0.500502 -0.44941616 -4.967676 3.189916 0.43918523 -2.4330933 -1.1191714 1.8336668 1.2254673 -2.1835883 -2.0576265 -0.41183776 -0.5105538 1.1986387 2.1670156 0.56805336 1.5740666 4.1035166 -2.6043484 2.9049723 -5.071284 -5.196516 0.51242733 1.8551782 -1.2943029 -1.6066937 -0.2913459 3.7520332 2.3114543 -1.5163336 -2.4579554 2.3432713 2.9888697 -5.0373716 2.5520165 0.7195749 3.611316 2.9734974 2.6432886 -3.7181923 -2.2384486 -0.67729867 0.4914973 -4.380024 1.4991267 -2.830435 0.8724228 -2.2619872 -2.588291 3.0620747 4.9509206 2.236545 2.9191456 -0.5896801 -2.5712018 1.6880052 -2.923542 0.47535318 -1.4464638 -6.0673804 -5.790616 2.1102798 0.47806674 -3.7460113 -2.2853065 3.7807856 1.6245157 -0.8095395 3.0297034 1.166219 -4.432971 1.4262426 0.6422491 0.90403086 2.8882363 2.0018454 0.28825963 0.73113936 -1.4532398 -2.5450997 0.8995374 1.123576 2.8086836 -1.6488309 6.4984975 0.6044813 -2.2918034 -1.0529923 2.6966922 2.543257 -0.076198 -4.4258833 3.6572232 1.7234647 -10.326455 2.7069528 1.6674464 -0.56095135 9.508182 3.4341264 -2.045452 -4.687058 -0.04471752 1.7732624 7.937578 1.1195359 3.0464902 1.744941 1.4998182 -3.5730848 2.7317002 3.1202276 2.6767983 -1.5161173 2.0742204 -4.1852555 4.3701224 3.2563593 -1.9671633 7.4217176 4.107687 0.738468 7.6566486 0.059972867 -1.8272995 2.3702886 0.1223566 -0.8976083 1.8924612 -7.3700414 0.977656 -2.6718247 -8.543622 -2.9312758 1.7434156 -2.2304993 2.5769074 2.355912 2.1765583 4.996657 2.6692111 -1.7507455 4.5991006 2.0183697 -2.1303344 -0.026463222 -0.9350207 -3.4196444 2.5682275 -3.4636753 -2.0673952 -0.8216605 -5.3928895 -3.4809697 1.9977102 -1.4014047 -6.8519363 -0.8058698 0.9196423 4.48072 4.933847 2.1140904 1.1218132 1.2394159 2.7608552 -2.5800948 -0.29431796 -3.5956717 0.50604403 0.42969316 -3.780041 -1.298213 -1.8575807 -2.4966366 1.064533 0.07796404 3.9872377 2.1712086 -2.849775 1.5603477 3.618088 3.2448127 4.287327 -4.331567 1.9620744 5.7571054 -1.5560824 -5.2140017 -3.3538473 -2.739071 -5.9307294 2.284175 4.469411 -1.8038511 -1.107668 1.9115491 0.53350395 0.8221009 5.039092 1.1881678 3.2729375 -0.49979666 1.4978764 -2.4184058 -2.1008065 6.178636 3.7043176 0.49358588	Ethylferrocene is ferrocene substituted on one of the cyclopentadienyl rings by an ethyl group. It derives from a hydride of a ferrocene.
27655	-0.7730687 1.9820023 -0.90215826 -1.4517205 -1.1624769 -3.640504 -0.14943679 0.8601244 -1.2299931 -0.027371546 0.90347064 -2.572535 -0.12431735 -0.9062625 -0.8667182 -0.33701503 0.66039294 -0.17079586 -4.1928606 2.3472347 -2.4558074 -2.5997584 0.037115857 -2.7826378 -1.1389681 0.14861283 0.40319532 1.9756333 -0.6669997 -2.4408438 -1.1049873 -1.7979385 1.3285125 3.5339484 0.77976483 2.8782895 -0.20841189 2.6329837 0.8696796 3.3144574 -2.4205358 0.28760442 0.060665146 -0.9024409 -3.1086059 0.15810478 0.38385713 -0.039455086 -1.1313772 1.8128451 1.83774 1.5005779 1.0293843 1.9396914 1.670996 1.2860336 -0.16071482 0.25949508 -0.22282088 -1.3515034 0.3710388 -2.1611507 2.0669038 2.916399 -2.3662665 1.5249054 2.434247 0.92295355 1.0124179 0.727587 1.4676597 2.7875319 -1.4491677 -0.16257292 -1.1720213 -1.3400398 -0.7711754 0.5518742 0.8284931 2.1677732 -1.858229 -1.9257534 -0.6866026 2.1713529 1.5156629 -3.137899 -1.2458627 2.264059 2.4255748 0.5275542 -0.34381303 -0.19037214 -0.13247956 2.178965 -0.97524905 1.8016031 -0.46422803 -0.86269426 -1.8185205 -0.44351295 1.801289 -0.18554638 -2.2703784 -2.364485 -1.1202329 -0.39591488 -2.1301725 0.9090794 -1.1889966 1.6399522 -0.68385553 -1.668993 -1.6222274 -0.6615896 -0.50338054 -0.7346291 0.75764745 2.3181243 0.1996836 1.4667771 0.26944253 -0.2851481 -2.0756583 -1.3693267 -0.14056262 -1.0504642 3.2773695 3.2295048 -1.2261547 -0.11787295 2.1208048 0.12852165 -2.982027 2.2694588 2.8601553 0.31188577 -0.2973016 0.4209919 5.649954 -0.6228003 -0.44759578 -0.13493687 -0.051817417 1.8439869 3.692838 -4.5229435 -1.8363924 2.488731 -0.63259083 0.5635063 0.25860175 -1.0217067 -2.4655478 0.558283 0.8898507 0.99291617 4.149423 1.6123012 1.7608079 -0.14969364 -3.4236288 0.2732261 -0.73605555 -1.7740455 -0.78538644 -3.1694949 5.5957127 1.7288454 -2.3239908 0.32649598 -0.59779 1.4364021 2.3913717 0.31346333 0.073498175 -0.78683484 4.2625427 1.9026694 -2.2810323 -2.7238934 2.0234077 -1.5325606 -3.1847491 0.8304522 2.3766394 1.6700248 -2.6996393 0.58663636 1.6020478 1.584733 4.099554 2.7393994 1.2842382 -1.3697777 -1.0285931 0.35688058 2.6255176 0.33931515 0.5352015 -1.1620678 -2.627729 -0.061582886 0.6312932 2.2201269 -0.65817916 -0.6162469 1.5328019 0.1919137 1.9747295 1.5124762 0.15413454 0.78157586 0.79507 -0.81806034 3.019828 -0.6843806 -3.12778 -1.5946053 2.265416 0.40366912 -0.0984608 1.5070463 -2.1748064 2.3164604 -3.469499 0.10849884 -1.4095372 1.3293309 -1.62621 1.2679707 1.3682464 1.5935258 -1.7136598 -0.41421413 0.78869337 0.8342596 1.8300707 0.26360643 -2.378447 0.09472878 -0.13871522 0.1613246 -0.72094333 0.98700106 0.41853714 -2.6026886 0.19525133 -0.0036829077 -3.2755816 -1.145881 3.0334258 1.2197199 -1.3265089 0.7571883 -1.2101312 -0.88464 2.5846086 -0.86906797 0.5221869 -0.26480988 0.6114625 -2.0765545 0.55324394 -0.55254936 -0.7047942 -0.024985969 1.6830441 -0.8674679 1.5515846 -1.6954956 -0.5003138 0.03934419 1.7264931 2.4730918 2.9746075 0.15487319 -1.4757779 -1.0021815 -2.069335 -1.0969654 -2.9140353 0.03370494 1.0689151 0.27635282 1.4525092 -0.11529151 0.3517152 -0.032225013 0.93330693 -0.5723808 4.107382 -1.167878 1.7842126 -2.9371681 -0.22482252 -2.4735894 -0.038253713 0.18054286 2.8076975 1.3850073	2-chlorosuccinic acid is a C4-dicarboxylic acid that is succinic acid substituted at position 2 by a chloro group. It is an alpha,omega-dicarboxylic acid, a C4-dicarboxylic acid and a chlorocarboxylic acid. It derives from a succinic acid.
138388138	0.5979141 14.627726 -6.696917 3.7970848 0.60796684 -19.56262 -10.24592 7.099403 13.713475 2.3297489 8.040903 -10.457238 -7.6491714 22.947191 1.424817 -7.1107802 4.521599 0.2680495 -26.106056 10.560008 -9.741824 -11.500413 -22.715912 -4.346899 -10.715467 2.234125 -3.9960518 7.319861 3.2822897 -10.642983 4.499006 -7.2890882 9.904742 11.833033 20.495317 -0.71738756 4.109349 6.453543 -1.2234569 -9.216059 -9.567453 2.717897 3.8581755 0.8558014 -9.880296 -2.1208475 7.6347246 0.66489154 -5.2925344 6.4693 17.290504 -7.2485714 8.675579 9.163379 8.601621 -3.347313 -6.221769 -2.7585192 -10.218505 1.584688 5.207019 -5.5807652 0.6733012 10.610195 -7.531516 -0.2829523 5.9288807 11.485519 2.3800454 -8.883649 4.7241974 0.2745096 -3.5275197 1.1992937 -0.2592322 -0.7589328 -11.993273 8.926428 6.674456 4.314958 -7.3665857 -13.9831085 5.501129 6.9682393 -6.777911 -5.6215467 11.619364 2.8974843 6.600224 -7.4517493 -0.3924942 -4.0851855 2.7784276 -0.8111334 -12.933762 -2.8187017 6.0785418 -5.622152 -2.0340714 -4.523669 4.203059 2.0975773 -20.551895 -2.815755 15.685021 4.21542 7.161526 1.2219234 -0.3049084 5.8166203 -5.98483 -2.443959 3.403895 -3.70658 21.28268 -7.5388894 -3.385611 -2.4376383 20.416872 12.134476 11.538727 -0.046168104 -18.980059 -7.7108626 13.384724 -18.248661 20.511143 8.975687 -4.1009855 11.529166 -1.8875661 6.483819 -16.067846 11.183347 29.44833 3.915597 14.311378 0.8213999 14.196474 18.323256 10.106189 -7.183215 12.497229 11.135771 17.037014 4.552288 -3.7531278 20.730293 -15.080792 -5.674206 10.400551 2.55382 -19.434305 -2.9873137 3.2946093 1.0125549 17.354101 5.860381 7.110156 -7.6216354 -12.5362015 -1.4498153 -16.596472 -3.2227912 7.1660867 -12.226186 28.938105 7.891955 -14.820234 -7.112975 2.9174662 0.57328975 11.546723 -9.419013 -0.28106898 -2.703194 11.255033 3.7095666 4.58256 11.131226 -8.615916 1.3125705 -10.338058 -2.0836568 4.598836 -5.95218 0.6893873 -7.2462225 7.3974595 -8.551543 14.430115 -1.5860244 -2.4818864 4.268518 -8.629305 8.21836 3.537015 -5.644512 1.1644758 -0.49674308 0.4402565 -5.355755 3.298084 16.551819 11.263783 2.2859712 6.390582 -9.632191 7.0108633 5.0812125 5.340595 -0.9942844 -4.3545523 0.2864321 -1.119059 6.967867 3.6677794 4.363352 0.20933506 -9.13077 -0.11321912 -21.12867 -7.7423825 1.4323535 -5.2583065 -10.588074 -6.926542 -10.758384 0.7443331 -5.729543 -0.30102628 2.4660892 5.3560147 12.547913 -3.5557613 -3.879221 7.399841 3.9035068 -7.3356953 -3.8602943 4.9622564 -19.073277 -17.858667 -0.3011052 6.219788 -3.693462 11.826954 -3.7044618 -9.508104 -6.636536 18.102907 7.5631495 4.0859613 10.090447 3.7891266 10.581173 5.561749 -17.210905 -10.515797 -3.0520906 -6.444018 -2.7631388 -4.6166577 3.8395684 -8.059682 -7.9695163 1.0178359 1.4793224 9.422697 2.5114083 4.0850124 -0.5575088 5.218701 5.0207686 21.030987 7.7132697 11.207559 0.5186732 -5.2438607 5.6432276 -3.7203224 -10.911314 -4.7444468 5.6467214 8.889139 -11.660749 -16.166727 -10.9492445 9.495885 2.8631704 2.824388 -3.2963305 22.512417 -7.8150554 4.923953 -12.393619 -1.1686863 -8.658594 4.5391173 2.8581924	Cyclic di-UMP(2-) is a cyclic pyrimidine dinucleotide that consists of two UMP units cyclised via 3',5'-linkages, major species at pH 7.3. It is an organophosphate oxoanion and a cyclic pyrimidine dinucleotide.
16116472	0.75291085 4.576635 -1.6747124 -5.3903866 -4.7320065 -9.945023 -6.2097583 0.42226124 1.2680733 5.9057918 14.53674 -11.640667 1.1891348 17.630695 10.467008 -0.82237285 12.983681 -2.0415363 -18.530886 5.367204 -2.9185593 -13.3333025 -2.490971 -7.0108137 -4.4054346 0.26246086 2.308025 18.372948 -2.2507944 -5.4260044 2.5223453 -1.9114469 4.2588415 6.8887944 8.98717 3.792459 2.012311 4.9467735 -0.53054285 -5.006449 -3.0758042 3.1733007 4.0639596 -12.01783 1.9329433 -2.7781463 7.084309 -4.3984513 3.2001488 8.970235 8.485655 -5.4305615 6.4134083 5.4961524 2.2513974 7.0356574 -8.796156 2.270685 -2.3020225 -4.0488358 2.1763313 -4.5521016 -3.8230128 11.469688 -2.6590035 -4.3190203 4.3309717 2.7059 1.4843733 -2.0185144 2.3159199 -0.1739494 -9.382218 0.4203689 -0.4528203 -5.570302 -10.4647045 15.186343 11.369735 8.312 -0.7087678 -3.7028933 -2.6475897 3.6548724 2.8461394 -3.685907 -2.4332833 -7.5894346 13.485897 -4.4910107 0.10761562 -5.9088597 1.5957743 -1.030694 1.669751 3.0250003 5.167428 3.5149083 -6.8164954 -3.2038 4.7553105 -12.623482 -10.603968 -1.2381144 5.788309 7.4479756 -2.4610074 -8.446542 3.058103 2.9518242 -7.2929873 1.5507133 -3.1617844 -3.816541 9.830483 -8.053249 -0.17418963 1.1235007 6.595647 12.870068 8.333562 1.2390416 -1.0534785 -1.6248934 12.453324 -17.119164 10.462306 7.4674387 -8.663115 7.616564 2.1238463 0.78270876 -15.353802 2.1073184 16.938967 8.061292 -0.75374025 -2.2186828 12.291902 14.889673 -8.495694 -0.1888637 -2.0877168 5.19579 10.77091 -16.165697 -7.868379 2.7211142 -10.558919 1.2519836 3.092685 -3.1454792 -19.666218 6.0679007 0.6114677 2.2985816 8.156126 4.7976336 8.095497 -11.169629 -9.255155 2.671341 -1.4280512 -6.4040484 4.3863044 -0.6181401 13.565575 10.041096 -8.38321 -5.9140186 2.54924 10.928655 5.500261 0.29522297 -2.322097 -2.5024946 5.6554775 6.646214 -5.726571 3.3662891 1.2152892 -1.1905152 -14.358877 -4.8746643 5.680296 -2.678049 -10.495546 2.2336447 0.6823891 2.106154 6.716097 3.703112 4.1196094 -1.2421123 0.96673363 2.1934903 9.899116 -3.6760364 1.9461777 2.0648592 6.360763 -3.6348088 5.459805 7.1377935 -0.6859943 -0.13168749 2.1873934 -5.3958826 6.714393 3.0027175 -3.1036377 7.131981 -1.1784836 -7.924113 5.4117393 1.541757 1.7691312 2.1934354 1.2067857 -2.0061557 5.316435 -6.7522163 -9.664851 1.8210778 -7.3299203 -4.234643 2.544387 0.041380852 3.249953 -1.4660946 6.7110763 11.232903 3.3543458 -5.0431843 -2.7401035 -0.052898355 -0.3345717 -0.74477696 -5.726022 -9.179956 -1.6585565 -2.5831227 -5.5693374 0.25851163 -0.15260811 0.83335567 0.268517 2.2646608 -4.9200854 -0.24155594 1.3994988 7.519821 1.2108984 2.309903 -1.7009574 0.9386362 5.6347604 -7.349099 0.117387265 -5.004598 -4.632102 -8.092928 -8.697699 3.0252287 -9.676011 1.5815501 3.8184624 2.3192527 4.8685985 1.9824748 2.9885325 -6.517233 -0.08204311 14.483721 9.045366 -0.5733418 3.5485892 9.460874 2.8833046 -2.188066 -16.384195 -3.1472788 -7.044693 6.569519 7.509676 -7.95754 -1.2530272 -0.106747985 12.814777 5.9798355 3.763709 -0.6119528 14.411916 1.0084529 -1.0007343 -12.1455765 3.0308697 -2.814723 5.0836396 6.9041533	Schweinfurthin E is a stilbenoid that is the 5-O-methyl ether derivative of vedelianin. Isolated from Macaranga alnifolia, it exhibits cytotoxic activity. It has a role as a metabolite. It is a stilbenoid, a member of resorcinols, an organic heterotricyclic compound and a cyclic ether. It derives from a vedelianin.
45266908	-5.148931 10.646106 5.0614986 -0.8759459 0.58649266 -30.783728 3.9124966 -2.0532935 18.946787 6.5703273 -1.4822373 -7.2987046 -16.429329 12.607983 8.599682 -2.8583963 9.423067 -13.9168415 -38.432224 17.33001 -9.636463 -24.736498 -16.755686 -6.560435 -14.330371 4.038957 2.766392 9.667982 3.3317904 -9.581536 4.1881967 -2.5949605 4.065436 13.732306 27.690556 -0.5537022 -8.16071 15.65564 2.5756917 -0.026411407 -17.422083 6.192169 -3.5395958 0.94341695 -4.2797136 -1.0265238 -1.8520501 10.230939 -0.6628837 33.270573 10.806303 -5.032931 16.079542 0.59763134 24.725174 1.4246038 -6.9895706 15.951356 -6.0243993 -2.1635616 6.6817474 -11.136907 1.4048188 8.885069 -9.723407 -0.100584745 6.887965 7.6732173 -1.3038099 -12.660068 0.68136567 6.685479 -17.41883 7.271008 0.40631253 -10.975666 -27.285013 17.582567 -0.6166957 4.6011586 -16.181387 -10.556251 -8.136138 5.1075554 8.654422 -3.920686 13.600815 2.5748272 11.790132 -5.4968157 -2.922265 -0.5040568 -1.0723182 4.955643 -3.2943935 -6.9911885 12.748107 5.09831 1.9068565 -6.5515194 15.448128 -2.9124303 -20.812843 -0.33980674 16.073229 7.1566257 -2.2640986 1.622592 1.6460983 7.4078956 -12.33043 10.117762 6.388549 -3.0834491 22.641832 -15.495495 -5.6021757 8.558202 16.113514 11.789488 14.154086 5.487185 -16.619837 -6.0909615 9.9273815 -30.922144 26.089588 11.850926 -20.855412 12.366544 -0.6494358 6.066412 -20.04497 26.118835 33.217564 7.1680493 7.7655325 -5.887833 23.360926 22.062513 -12.880524 -0.5999288 5.096651 5.8017025 32.788094 -9.979272 -12.419377 24.686714 -20.417944 2.883965 13.337166 6.6396003 -14.796183 6.7194614 -0.5296985 7.812668 28.711823 14.24061 29.95713 -8.054632 -28.178566 2.8478158 -12.756109 -0.22824913 8.557966 -3.5185127 43.24193 12.650961 -17.419655 -0.9977189 13.27653 18.776373 11.363095 -2.162286 -5.238799 0.9232143 18.144104 19.193218 -4.7406926 -2.7849562 -17.623096 3.223347 -15.682982 -0.05241237 0.72890264 -6.950171 3.8402123 -11.906351 5.353383 -1.5808127 9.895721 8.546515 4.369152 10.605336 2.5515022 10.097122 2.6858847 1.2880663 3.583968 3.5259426 2.1142113 -1.8586566 8.720003 21.502922 8.016874 -0.75611186 -4.104646 1.5526398 -0.4427145 12.017603 3.3308227 -4.347868 -12.0719385 -6.28873 -8.596638 13.052921 -1.9291621 1.0471808 6.0878763 -9.44348 -3.529268 -2.2865012 -0.19720513 14.448824 -6.25458 -15.408106 -15.122708 4.4709177 7.714918 6.854575 0.44025797 4.032899 4.667704 2.6934617 -4.5451045 1.7719703 16.368689 -1.4912267 -21.586567 -10.088682 -5.908171 -2.0183055 -2.0906181 -3.1994083 13.349306 4.3051705 3.2991474 -10.995334 -3.7405634 -5.335655 5.746867 5.1439695 -10.664598 10.66418 10.384095 13.503988 0.3993132 -22.375362 -9.543629 7.5441546 -12.534691 -8.239067 2.9567535 -1.8885535 2.809697 -5.224011 10.814751 8.141014 15.823645 -2.4247417 1.770063 -0.8781706 1.6188205 1.2262136 23.057457 20.655176 -2.81782 -10.081778 10.923459 10.263231 -0.27493912 -5.013766 4.0572295 1.6838653 14.534084 -13.612582 -9.906327 -7.23259 19.323427 5.7061214 6.290474 -9.806031 26.807606 -3.3607137 5.4523473 -23.192673 -3.8794894 -6.681328 11.920828 5.38072	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. A cancer-associated tetrasaccharide antigen which constitutes the core structure recognised by therapeutic antibody BR96. Conformational restriction around the GlcNAc residue is a key feature of its structure. It has a role as an antigen and an epitope.
56834385	1.6811329 7.209699 -3.3593187 -3.0388706 -8.155639 -10.742819 -5.5648956 -2.4927173 5.3611455 6.2465744 5.9981027 -2.879083 -2.2620895 9.647169 1.3284625 -0.32055616 9.239713 -3.9943495 -17.6658 5.7970176 -2.8330863 -13.590164 -9.272527 -0.60666513 -9.885884 -2.1667123 0.04720723 14.797568 1.843291 -8.609273 2.642474 -5.061386 -2.4425812 8.946645 15.284146 -0.564464 -2.4689949 9.056501 -2.1197243 -2.1679552 -5.521577 8.220925 6.0917497 -7.22218 -4.220456 -7.6378975 0.46393466 1.0600773 -0.31726953 10.634946 10.034842 -7.57 7.095087 1.1953386 8.585405 4.345518 -4.4021115 4.159265 -5.3673153 -1.3929319 5.1970406 -6.087111 -0.8856044 16.72732 -7.6402254 1.6893064 8.000178 4.317695 4.1590667 -3.7708263 -4.502884 7.582629 -11.17209 0.7573043 2.4123683 -2.8063464 -11.199799 10.725535 3.8185935 9.418498 -8.1040945 -1.8359303 -0.8025596 9.6812725 1.8937855 -8.88588 5.92357 -3.1758916 15.677869 -5.2151127 -0.8679174 1.1004761 -2.8660085 3.7541888 -7.0800414 4.3889174 4.6474643 3.2876053 -1.266307 -6.2676964 6.095678 -8.979782 -10.580994 -1.6025014 5.9179873 3.833932 -3.746306 -10.653581 -5.527304 8.993531 -5.3128943 -1.2953987 -1.1092172 -2.968878 11.3931265 -5.049345 0.65544444 5.376649 6.3141623 7.2232876 0.95454127 2.1148543 -3.6179144 -1.7884226 7.0676703 -17.649492 16.344809 7.357456 -3.5645063 11.067765 6.1296825 2.0803943 -15.9053 11.735966 15.287028 4.392774 4.5888867 3.6562638 14.124197 11.466632 -4.1118393 -1.867767 -5.057517 2.0716004 6.7293887 -11.220098 -5.9896183 9.172407 -8.583296 -1.9034115 -2.3334804 0.8151807 -13.077879 3.5812335 4.926397 -1.736833 10.1699705 6.1318407 10.99122 -6.9483643 -13.533672 2.477937 -6.3393126 -6.1644793 -6.3487577 -2.9246032 18.100807 9.69993 -15.67747 -1.0986543 4.1230106 12.459746 2.8617702 5.5400305 -5.917198 -5.776187 5.988805 13.518634 -4.317266 -1.8419447 -3.9048002 3.6252763 -12.00033 0.57352746 2.0136974 -2.739376 -6.991179 3.9745321 1.9292778 1.8238405 8.892129 7.765056 4.4171457 -1.8692263 6.2107697 -0.72813183 11.225139 0.5498506 1.7425297 5.8571563 -0.5023597 -1.1348655 4.2206025 12.294364 5.527685 2.6633832 6.0815544 0.92767465 3.672024 6.7293787 1.5314945 -5.24896 -4.052898 -9.427882 0.4341909 5.7461863 0.2563661 -1.430567 3.0524943 3.1009507 0.92694795 -3.635134 -4.6939263 4.2811084 -4.417834 -5.068079 -5.5870986 2.3718152 1.3623227 5.616521 5.319066 2.1852872 2.027099 -1.2266002 2.1190305 4.5943966 5.602368 -1.3409368 -8.825104 -7.440488 -4.463926 3.3019478 -3.0979853 2.228043 -1.72032 -4.339644 0.33240017 2.1765976 -4.1998134 -7.9791813 5.3986773 1.5333387 -4.4860144 2.9655662 0.8820425 5.2783775 1.3868344 -3.808471 1.0380323 4.2975326 -5.5374937 -0.07318413 -3.119914 -2.553269 -4.553432 -2.244221 -0.55659723 0.16114148 5.74051 -2.767237 -0.30713755 -6.464881 -0.83191234 8.339968 9.3552685 -0.90146095 -1.4049253 -0.8890927 -1.2412136 -2.406044 -12.65243 -3.29106 -1.8616304 5.4490986 1.9866484 -7.087925 -7.0601635 -3.442133 8.178414 3.8188186 5.616664 -2.8742986 16.20128 -3.275178 -2.1052566 -16.477833 0.6156431 -2.3940983 2.529746 7.431666	Klymollin A is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as a coral metabolite. It is a macrocycle, a eunicellin diterpenoid, an acetate ester, a cyclic ketone, an oxacycle and an organochlorine compound.
75792	-1.9309074 5.512855 -5.6678553 0.24729854 -2.8089752 -3.735021 -4.7142844 1.0260129 -0.012420297 0.13059455 2.492647 -5.274723 -0.027450047 7.2267265 -0.8671403 -0.816312 3.6418765 3.6731281 -6.02281 2.5804307 -3.2525604 -0.9647972 -1.8924047 -3.1585813 -1.0730269 -1.8608285 -1.3101543 5.764045 -1.9225817 -3.8418946 -1.6213014 -1.1656133 2.641675 3.736892 2.654442 3.4057324 0.18082032 -1.2472868 -1.247552 0.17833453 -0.13799481 2.0383763 2.3379433 -2.7157805 -2.898941 -3.1184466 4.503836 -1.488033 -0.7710839 -0.8664464 5.994823 -0.38933355 1.3439282 3.1823711 -3.82164 -0.42042056 -1.6263868 -4.1288633 -3.018327 -0.2951498 -0.9398685 1.7263858 -2.3342812 0.98651505 -2.9982643 2.0206892 1.3060867 4.241117 -1.8931558 3.195236 -0.055137906 2.801307 0.011125684 -2.3100202 1.5607853 -4.5686216 -3.9978921 6.777158 7.1327868 8.180901 0.6858481 -4.721627 1.6137185 4.9372897 -1.2572379 -1.2603357 2.4068003 -2.2004528 8.728979 -5.99965 -1.0468379 -3.880085 -1.3997948 1.5322652 -3.4420562 3.3376994 -0.37603036 -0.8133358 -4.316746 -0.03701663 -3.775834 -4.3127584 -6.314518 -0.8441432 6.1453424 0.074295714 -0.20149407 -4.2302203 -2.4157498 4.773229 -2.2463424 -4.2396426 -2.5138288 -2.0763335 6.3494196 -2.0441225 1.8426905 -0.18286502 3.666466 4.721681 0.48647523 -2.039862 -6.6964045 -2.174785 7.2352037 -4.9779673 7.7993364 3.8285978 1.5746537 4.004165 5.257809 -0.96090937 -6.8645506 1.684208 9.140754 2.518213 3.0423062 -0.59119976 0.7409883 7.2856 -1.199482 -1.718713 -0.74254817 5.2076273 6.6158566 -0.599292 -3.747409 4.059487 -2.4363708 -1.5988747 5.6533694 -2.9376335 -11.208099 0.9099393 0.06922294 -3.4280126 4.818774 -0.4696155 0.13850525 -6.0347915 -1.0970036 1.5374322 -9.28786 -0.48912868 1.742158 -5.2830234 9.319629 2.4859996 -3.5215898 -4.979958 -2.1791945 -0.5281735 6.347488 -2.0020654 1.2486048 -3.667506 1.231449 2.8712473 -1.9372376 4.772355 3.5718966 0.04283804 -4.6643295 -3.171729 2.7135518 -2.693568 -3.7729187 5.371644 -0.2767045 -0.88692564 6.09948 0.7993603 3.35816 -2.747946 -4.860778 -0.18858814 3.8492036 -1.5122751 -1.4262278 0.6493044 1.363208 -8.292801 1.3332521 3.723758 2.661946 4.737967 2.2319245 -5.684408 3.8930411 1.3221328 2.3600116 5.232352 3.2255993 3.3968284 4.9486194 1.1680919 -0.1769967 0.24852827 -3.274385 -1.0307376 3.8516564 -8.859412 -3.6652365 -2.908094 -5.711821 -2.4069328 4.9990196 -4.782194 -0.45378965 -3.7762945 0.44236675 4.871646 4.2372117 -1.2273932 -1.5632122 -0.633878 -0.67994756 0.11096729 2.477019 -2.2577212 -2.3260894 -8.994296 -6.414217 0.9553615 -1.5785257 -3.886947 4.829207 1.8177636 -2.82471 0.025413021 6.1684136 5.1496444 1.337747 -1.3773993 -4.2469172 1.5191879 4.42818 -4.2184515 1.2684423 -4.513642 -2.036995 -3.5043564 -7.2588696 2.6545823 -6.918489 -2.5467243 -0.55354357 1.6295824 1.5791647 2.809585 2.6183429 -2.3045053 -0.8204013 8.228226 6.730375 -2.190265 2.4144688 1.1750866 -2.5398767 -5.002417 -9.048255 -5.635478 -4.390798 5.2039924 3.1578543 -3.699487 -1.2162471 0.8794569 5.2005672 0.96360284 -0.45177966 -0.27736574 7.49377 -2.2029223 2.5689278 -4.824929 3.4728794 -0.9709657 -0.4142778 4.8499207	(R)-thalidomide is a 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has R-configuration at the chiral centre. It has a role as a sedative. It is an enantiomer of a (S)-thalidomide.
132282065	0.91432047 2.5219944 0.9944291 -3.3611364 -1.6286304 -7.420568 -0.6510496 1.9101579 2.1221557 2.3311918 1.3957695 -3.8170726 -3.385424 3.2282498 -0.16305144 -0.7479336 1.83599 -2.335491 -11.120353 4.1432114 -5.9649463 -7.87458 -4.2852345 -4.85574 -4.229353 2.7350974 1.0527688 6.8986416 -0.35271734 -4.173582 0.6098237 -3.3461103 0.21593864 5.393484 9.050725 1.4471369 -2.6360652 6.4679847 -2.038718 2.6236248 -5.1368365 -0.9118691 0.4965988 -0.96906865 -3.7342792 -0.66895413 0.06488709 1.4109024 0.21691655 7.476553 4.8228292 -1.9593289 5.0784473 1.3345453 5.857584 -0.48511398 0.85427266 2.4833 -1.7112049 -0.7421767 0.40788785 -4.4904485 1.0207816 6.5001984 -1.6601886 -0.57923275 2.5448196 1.9389621 1.961776 -4.5280857 0.14332943 3.504878 -6.9805775 2.178569 -1.5249867 -2.5129466 -6.535548 5.2929974 0.6019291 3.2457309 -6.5289345 -3.4043746 -1.6469272 2.7865157 2.8965828 -3.062065 2.407068 1.8619537 5.6280966 -2.4462836 -1.4327934 1.3787323 0.6530992 0.83179706 -2.0336192 0.27853185 1.9456334 0.37078598 1.2097415 -1.0551841 4.469204 -0.8547177 -4.7994432 -2.012649 0.9484063 2.8477645 -2.3025458 -1.6099988 -0.40931082 4.3916717 -4.7248173 0.47440273 -1.1829319 -0.08478245 5.2212725 -3.643691 -0.13272625 2.3476403 4.64148 3.9093099 5.737398 0.9975573 -4.8265533 -1.4551053 1.5773293 -10.507368 7.9565396 5.5746603 -5.3616433 2.6040196 3.439188 -0.9124813 -7.491758 5.960235 8.071537 1.1433079 2.6624663 0.643956 9.132636 4.8361316 -4.0291104 -0.10131456 -0.5119531 3.6350493 8.568819 -5.914487 -3.7655787 8.083341 -5.899911 1.2854497 2.81717 1.7781328 -6.829667 1.4171108 -0.8558769 1.6688323 7.9755435 5.5155997 8.731813 -3.0558898 -10.095887 1.029576 -4.153367 -3.161843 0.94603527 -2.3937838 9.732406 6.1888084 -5.4095006 1.3943176 2.9263966 6.166014 1.1663785 0.65692115 -1.3840508 -1.6694617 7.404647 5.953761 -3.490509 -4.4165845 -0.31754604 0.68729955 -4.9270253 1.6904849 2.850111 -0.055644814 -1.1760063 -1.6017281 1.668692 3.3212535 4.4886403 6.6472487 0.41656697 -0.27307156 -0.743279 2.20962 1.4463943 2.6553488 2.221695 1.314366 -1.8992376 0.8537306 3.7036872 6.748088 2.060643 -1.3117996 0.052330863 -0.13696438 0.2950841 2.9316592 0.49351552 -2.0046327 -3.7017002 -3.3142614 -1.0318811 2.3383024 -1.6943578 -1.6083007 2.1530778 -1.5540438 -1.1927397 0.40408882 -2.2500002 4.3822017 -6.381589 -2.4933972 -4.2933917 1.7279434 -1.402121 2.193954 1.3078958 1.2339375 -1.2840583 -0.98350924 0.50218654 0.38153213 7.3548975 -0.43771756 -4.201876 -2.3728676 -1.4375843 -0.087100714 -0.52950627 -0.44904986 4.3127832 0.79986686 0.37767956 -0.8702447 -2.4943798 -1.6427209 4.605967 1.1081303 -2.608328 2.5630844 2.0732427 2.1270716 3.4235585 -5.658366 -2.396628 1.0092797 -2.012761 -2.5170004 -0.02062872 -0.46988535 1.8862036 0.4423633 2.3375592 -1.2030357 5.0864015 -1.2509805 -1.4408194 -0.883637 2.5610938 0.82475626 6.3068724 5.2537065 0.5184104 -3.246751 0.6209841 -0.009559989 -2.3226645 -1.7060813 0.45091712 -0.023326904 4.19436 -2.9664085 -2.8558857 -2.691575 5.646562 1.2852552 4.2267222 -1.7460066 8.448187 -3.098839 -0.2958093 -9.305399 -0.504607 -0.9900322 3.2120037 3.0354567	Ascr#1(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of ascr#1. The conjugate base of ascr#1 and the major species at pH 7.3. It is a conjugate base of an ascr#1.
181659	-0.83635414 4.3462114 -0.12785576 -2.7845654 -0.015815362 -5.402783 -3.843328 2.3984945 -2.463865 2.0917141 1.7095485 -2.2218618 0.8664938 0.6311795 0.89234537 -1.7746589 2.068637 1.0439467 -4.8478184 2.413044 -1.9664954 -1.276712 -0.064236745 -4.8444414 -0.6406873 -0.6433376 0.041863814 4.143358 -2.0489206 -3.6196206 -1.7785237 -1.8671542 0.8577602 1.4270878 0.338382 3.3786807 1.3717167 3.1635776 0.42557105 2.6409526 -3.0012763 2.4488611 1.8191295 -1.927984 -3.8667283 -1.8118167 2.6431649 -0.5787254 -1.3615218 2.354565 4.7380795 1.0573195 1.7689713 2.4587212 -0.26315966 -0.97110164 -0.43942627 -2.7293372 -2.1960683 -0.18129453 -0.7297207 -1.6298366 -0.13075614 2.6770034 -1.2519388 2.5955307 -0.355933 -0.054410845 1.3761827 1.6860957 0.6571323 2.831176 -2.846421 1.3443917 -1.5909331 -1.4012012 -3.4060812 3.2883215 1.3613855 3.57272 -0.24816027 -2.472074 0.37512597 0.8740852 0.02494952 -1.1197996 0.29656908 0.6818466 4.2275257 -1.4893814 -0.5113858 -2.284448 1.0655775 2.1940398 0.23584428 -0.07465559 0.53224605 -1.5324455 -2.721673 -0.578089 -0.17661831 -1.3219414 -2.8084664 -2.6320424 -0.88156253 0.25127372 -0.2525527 -2.8712468 0.56608105 2.3771503 -0.6940949 -2.5530608 -4.505741 -1.6041286 2.0592403 -1.4758778 2.2738028 2.1291332 0.05117953 2.8148866 1.2248281 -0.57408977 -2.9370546 -1.678049 3.7705667 -5.1204205 3.301917 4.5242143 1.0338876 1.1402732 4.328301 0.13129422 -3.7644022 2.890053 4.0098457 2.4048123 -1.5973234 -1.3319335 4.1424685 2.1201806 -1.5645933 0.3383863 -1.0854913 2.66676 6.9312263 -6.8359156 -1.129725 1.9363167 -3.4768891 2.0030274 5.1943116 -3.0348008 -5.7750006 0.5429721 -1.1019734 1.5404412 3.659214 1.9632864 4.187186 -4.18359 -4.8018684 0.12526648 -2.2005403 -2.7252731 1.7091095 -2.1771934 8.179175 2.787507 -3.1509957 -0.0413811 0.86864424 0.46936813 4.029801 1.0215528 1.4793435 -2.2073126 5.2302394 1.8048205 -4.856827 -2.247525 4.955924 -1.1304388 -4.5544934 0.24309129 3.056817 1.538157 -4.155421 1.732062 -0.8482226 0.9751935 5.005728 1.0847495 1.12096 -1.8251364 -2.3242924 -1.0014403 3.7463114 2.168108 0.49192148 -0.4767762 -3.5271351 -4.2329698 0.45736703 3.3064637 -0.4853435 -0.6739444 1.9893469 -0.09323778 3.1271434 3.0364573 -0.4635231 2.87318 1.7640979 -1.365492 3.4490569 0.6283331 -4.032982 -0.77186966 2.4820855 -0.80627024 0.71281123 -1.1827345 -4.791692 1.4442265 -6.1710863 1.2966187 2.0920918 1.7229865 -1.8466787 -1.0702924 1.8947778 4.421429 -0.61573684 -1.9864154 -1.2710024 0.81681633 1.5917157 -0.50155485 -1.991236 -0.6050718 0.30270204 -1.0744494 -1.8316944 0.35141066 0.40069592 -3.2664263 1.6001552 -0.1202171 -3.1995912 0.87169445 2.8801267 2.8635046 -0.2052989 -1.8752675 -1.5521721 -0.6473739 3.5250823 -3.0328429 -0.08273035 -3.3316464 -0.03984028 -3.2618537 -2.4665759 -0.32028311 -2.0599961 -0.9193939 -1.18846 0.32869074 0.4507204 0.7280338 -0.42561156 -0.009417392 2.8571537 5.0400257 5.2064123 -0.0874486 -0.7078871 0.4435233 -0.59385437 -0.21296316 -4.37555 -2.4938061 -1.5273008 1.9557225 2.2737017 -0.5591828 3.876557 -1.3510092 3.1237357 -0.343939 4.1184254 0.15714853 3.9609401 -1.2670256 1.7432913 -3.0441725 1.6052033 -0.5617302 1.6926987 3.7528439	3-(benzyloxy)-3-oxopropanoic acid is a dicarboxylic acid monoester obtained by the formal condensation of one of the carboxy groups of malonic acid with benzyl alcohol. It has a role as a human urinary metabolite. It is a dicarboxylic acid monoester and a benzyl ester. It derives from a malonic acid and a benzyl alcohol.
86289461	4.506936 9.134894 1.1562029 -5.5839486 -3.09985 -7.7712665 -5.9495745 0.88261163 -10.586108 8.333728 13.637394 -6.929264 5.3580127 4.80819 3.5855641 -4.2474527 6.465294 5.891782 -13.790475 5.0905943 -1.9550123 -2.647436 -0.46567893 -8.770283 -6.6895847 5.763749 4.2079806 13.90038 -5.631976 -6.484129 -1.6584325 -5.3057165 -4.305419 5.2691994 14.348073 8.342539 0.17783019 7.5180044 0.4431182 5.608346 1.947729 -7.5156646 -1.4092463 -0.9114683 -8.427935 3.1463258 -0.23806122 1.189172 -3.3752432 2.9441416 7.9635086 6.1795573 6.2738957 6.002817 1.8982397 -4.3710275 -3.1259959 1.8984225 1.4276676 -5.4541397 0.99087 -8.978097 -1.7459441 11.021332 2.1688263 -0.3391922 3.108467 0.91229755 5.918679 -11.494781 6.699676 -0.7666735 -5.390251 1.256843 -0.5868771 2.8119276 -6.084855 9.011001 3.7820024 3.8505385 -3.452034 0.44275922 2.3223014 11.641681 2.4321833 -1.4815867 -3.7210355 -1.1489732 10.05665 -7.528001 3.2422829 2.635823 8.621762 -2.4392657 -2.7149367 0.5184595 -1.290235 0.7051454 0.17109649 2.6372702 4.293348 -0.023030445 -6.2907705 -2.092727 -6.5927544 6.335972 -2.710785 0.9772227 4.795971 7.594337 -6.0620327 -0.4519351 -12.312005 -6.0933886 -1.7251704 2.6960013 -8.532074 7.7637153 5.764042 9.60187 13.725543 -0.20017093 4.3676863 1.7986019 10.147079 -19.541965 10.022623 13.239796 -6.4677806 10.103052 9.368263 -6.852134 -4.5382113 1.9599091 8.332781 -5.955217 2.7157338 0.73813665 12.343382 4.7186303 -2.9930594 0.3939773 4.8123846 5.614566 9.161971 -14.959891 -4.464537 8.655195 -7.1600094 -1.9306742 -1.7227433 -2.8051288 -10.822266 2.800908 -0.8193208 1.0884917 -1.2364697 9.610051 14.564015 -2.863696 -11.245054 7.6606784 0.017344654 -5.119349 8.871037 0.9145958 3.1579287 10.662105 -3.2128356 4.9412727 -0.69165546 8.906286 -1.2032392 4.179895 -1.5186207 3.5045795 13.782618 3.6364365 -5.9374547 -4.0811787 1.8918978 2.5330088 -7.2552724 -1.0818071 7.257702 3.1874192 -6.2661057 -2.4069927 4.324294 6.787805 3.718473 11.172049 2.7946432 -3.843573 3.8056753 7.6347017 8.700072 3.2932267 7.091994 2.155879 1.1102207 2.7536812 2.2345078 -0.7372331 4.773 -4.6380267 1.0926168 -6.973372 4.4691296 -3.6957927 -2.4058332 3.7785556 7.3251653 -9.6198635 5.2250752 -4.0131545 1.551227 -7.8718395 6.271982 -4.063683 -3.1946921 10.016226 -5.4136796 4.419088 -15.192459 4.634616 -9.11989 0.019236736 -4.431747 6.049241 6.5906343 2.1176474 0.42385373 -5.6849146 3.7881193 -1.1690023 8.87343 -4.5746875 -9.3157 -9.433875 -3.5264382 -1.5678439 1.1446786 -3.7576704 -0.71602976 5.4051285 -3.546009 -0.5218465 -4.554347 10.947427 9.453817 3.0268514 -1.5010223 2.1377292 4.4884315 -5.9136047 10.611868 -0.62905526 -9.846052 -5.3969364 5.440302 -6.1938434 -4.302286 -3.8776507 1.950017 3.0885496 10.131999 -3.2545612 8.580177 -3.1965175 -6.0479026 -1.6326617 0.35203832 2.7296095 -1.3523886 13.020338 -0.42916095 3.3352187 6.931331 -5.592818 -8.23231 8.063725 -3.7778828 2.8895037 7.7614293 7.566935 0.5710529 -3.8574653 8.496419 7.222275 5.0317907 1.5268126 4.9251475 -1.8234568 2.7396033 -0.26204872 1.0943965 2.2639008 2.9511206 1.7166456	12-HPEPE is a hydroperoxy fatty acid that is (5Z,8Z,10E,14Z,17Z)-icosapentaenoic acid in which the hydroperoxy group is located at the 12-position. It has a role as a platelet aggregation inhibitor. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 12-HPEPE(1-).
11966123	4.8594785 20.736876 3.40169 -5.0569043 5.38706 -25.533798 -2.036338 14.407108 6.6552734 12.68601 13.341212 -12.897749 -0.9014781 8.635118 6.0146127 -7.3160796 8.565773 -1.7329441 -32.67719 15.558046 -18.420933 -17.826883 -19.151865 -15.409593 -16.22085 5.2710505 4.6549754 16.485775 -6.743146 -14.205571 -0.94897294 1.100328 4.5465207 16.140312 18.26432 7.819307 4.313486 16.992624 1.486768 3.390476 -12.778944 3.6996963 -4.7564497 -7.099881 -18.121735 0.41542685 7.5135903 0.36999714 -2.7317715 9.284841 19.654785 -1.0795742 10.709104 10.781501 18.1203 -3.278938 2.3173254 -0.44772565 -7.9690123 -12.913755 4.6233397 -10.538518 11.462958 15.107958 -7.9332075 0.0042862147 6.246505 2.1947496 5.0122895 4.8433022 1.6570745 9.29344 -21.129547 8.278654 -0.71898866 1.882839 -18.875425 7.9355345 5.3016057 6.8529005 -8.000336 -10.155932 -1.31198 8.612149 2.254824 -3.5417893 10.83982 6.618175 14.071382 -9.2968235 -4.756209 -2.8896933 6.358865 5.637108 -6.3795276 -0.3437732 14.923804 -3.9764938 3.990781 1.2326878 9.746388 7.820234 -12.12604 -2.5923438 0.67079914 -3.7998316 0.1799753 -0.20840314 6.102617 21.012573 -16.436512 -5.2767706 -10.798231 -2.6907375 13.493431 -3.5064254 -2.2442367 2.4259703 12.074969 12.607507 14.450721 -1.6724107 -24.64507 -0.9629396 10.107914 -18.857124 28.506786 14.197943 -4.692103 19.728548 11.404186 2.816285 -18.52746 19.466053 26.967264 1.0198035 6.993012 -0.057795852 26.997473 16.759995 -0.8995644 -5.624731 4.1298428 16.538822 27.097572 -21.55836 -7.2474456 24.96375 -22.415977 4.6112604 15.968789 -0.22067988 -23.0811 3.7660036 -6.07676 5.6616845 20.920443 19.438948 22.573624 -12.174484 -14.218512 0.73938626 -21.728083 -8.695165 6.481679 -12.409359 31.858295 11.05795 -15.843357 -3.5330515 6.050554 10.239954 13.414712 -6.5812726 1.8425839 -6.3376455 23.590836 9.980601 -0.73775226 -2.5550525 2.081009 -3.975093 -7.5227866 -1.1389624 14.633072 1.5761936 -2.2429526 -4.666575 2.1093357 -3.3929584 16.37928 9.913833 5.3787155 -5.4378905 -5.19048 7.9496317 3.9390266 -4.2998543 -3.1766012 -2.820942 -8.476564 -10.130081 11.88935 16.571873 1.7599465 4.0481315 3.5479288 -3.4760487 12.600167 14.171568 5.8207755 5.1881676 -0.42816275 4.8219514 2.9816597 12.358813 -6.139213 8.362477 12.795903 -0.6448246 -3.4125707 -8.85187 -8.381731 8.909759 -14.993996 -10.396485 -5.3743596 3.3185158 2.0378191 -2.561567 -0.3683936 12.871981 -7.555994 -4.4532366 -1.1632425 2.3686337 16.049133 -4.035826 -4.0641074 -5.711726 6.1914263 0.9978728 -2.511698 -4.7814355 11.162533 -4.2696943 0.79007494 -8.717408 -3.914667 -2.4286175 14.457035 8.059787 4.7747145 0.94052166 -3.2185392 8.596114 3.7539413 -20.099876 -3.9357903 -1.9935656 -4.065924 -9.9209175 -4.440079 -2.236433 4.852272 -4.1418767 9.53889 3.9592729 7.7606373 -6.9006915 0.12240797 7.3439875 13.114778 -1.9624294 22.358376 4.2474856 -3.8772223 -13.197507 -1.5644666 2.865592 1.7255887 -6.2871675 -6.5361614 0.35901916 10.8362665 -11.6248865 0.03674251 -5.7385273 8.452785 -6.0196304 14.710449 -6.2559767 14.908913 -6.127961 1.4969369 -16.796228 -2.8371413 7.984107 7.876946 6.8759327	Oxalyl-CoA is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of oxalic acid. It has a role as an Escherichia coli metabolite. It derives from an oxalic acid. It is a conjugate acid of an oxalyl-CoA(5-).
86289851	1.4799355 4.612494 0.84720653 -5.3727884 1.1732129 -9.17681 -1.1487631 4.195652 0.11453882 3.670086 1.9380728 -7.2863874 -3.7417579 1.1805873 0.18920675 -1.2752123 1.281185 1.0765412 -14.920509 4.2811437 -6.8187814 -9.746711 -3.1783032 -11.13453 -5.430591 5.698523 1.1015999 9.275388 -3.5187597 -5.3165874 1.3633354 -3.6361423 -0.20445414 7.3119626 10.606223 5.1102195 -5.121573 13.61528 -3.4109197 4.677341 -6.8879886 -3.7652528 0.19071555 -0.28084528 -7.811644 -0.8153565 -1.6463177 3.2848701 0.022325028 11.644163 6.450134 0.89243424 6.7990847 2.5151384 7.3644137 -3.8608308 0.5534805 3.162166 -0.028685976 -2.5853236 -0.015359938 -9.955809 2.199827 11.810536 2.068936 -0.99628896 1.3263775 0.66453165 2.0500522 -4.1856327 0.3114961 1.5146536 -7.1014004 6.7958083 -1.1867492 -1.7737795 -6.1151958 8.311382 1.2723997 3.375077 -10.145016 -4.3548536 0.15755591 5.565837 4.0669866 -3.8628747 4.7242002 2.5455813 11.70926 -4.870425 0.5403812 4.2468944 3.593004 -0.16448489 -0.46766204 -1.2399672 1.9952285 -1.3471612 3.2756977 2.7560055 6.9550457 2.343435 -7.38552 -3.0282245 -1.2282383 5.4794693 -2.1250536 1.1354254 1.3411707 9.112412 -6.7760277 4.191604 -4.0787964 -0.99214673 6.342642 -4.9053345 -1.6320274 5.0920687 7.0519533 8.259925 9.532953 4.1497707 -9.510643 -2.3632154 3.6926944 -15.871358 10.20792 9.661077 -5.686622 5.485052 7.971011 -3.6898506 -8.488907 7.870549 11.117285 -0.8183139 4.491461 2.17498 14.370228 3.6871085 -8.025803 0.40575343 -0.18140765 5.315672 13.844427 -12.226133 -6.597867 13.158326 -9.594795 2.4689496 5.2851553 1.2602286 -7.7943525 2.697289 -4.3597975 4.9027295 11.357451 10.768679 15.480764 -2.4011483 -13.466933 1.4353758 -6.6004896 -5.289502 5.1918187 -0.4573474 13.795348 9.235421 -6.834495 4.6241407 5.2741604 9.9674 1.6492763 -0.3895808 -2.796316 -0.60981756 14.360858 8.246947 -9.77565 -10.003096 -1.186869 0.5689224 -8.270675 1.519617 6.0331416 2.7052824 -2.2536206 -2.0358882 5.227976 6.6368313 5.6000795 11.661655 -1.253565 0.24553064 -0.18181361 3.9305806 1.8171165 5.2936516 4.8683004 1.9553454 -5.254371 -0.36603257 4.831389 7.5747747 3.5965743 -6.1412272 -0.32038215 -0.3884723 0.056127645 3.5726273 -0.2597735 -1.3742217 -0.12890616 -8.081554 -1.0326937 2.1921735 -5.3668947 -1.8732492 6.26236 -4.9344473 -2.9447625 3.95901 -3.3252387 6.417641 -14.81612 -1.8165677 -7.290106 2.6924126 -3.224361 6.0302176 0.9087326 2.2362018 -2.7972844 -2.834099 -0.2070312 0.40035218 11.98298 0.7822765 -7.669802 -2.615414 -1.6188289 -2.6796112 1.3268976 -1.5712653 6.794258 2.4209127 1.4702417 -3.3677576 -3.9417408 2.2167327 6.93044 0.98392504 -2.8446922 4.2364826 1.7369431 0.3821767 6.2003207 -10.22143 -6.2988095 -0.8972193 -2.3310783 -6.058521 0.016271355 -3.393187 4.194708 -1.2162809 3.162852 -4.7434654 8.148319 -2.9239469 -3.683795 -1.9577266 1.2954054 0.94653463 6.738906 10.8314905 -3.8609042 -6.771265 4.8031216 -1.793673 -4.4071927 -2.553786 0.22599174 -1.5599245 7.820267 -2.2460558 -1.6955884 -1.6965667 8.599556 3.4213006 5.7274704 -1.8949705 10.883105 -2.043098 2.1703174 -12.1937 3.1712177 -1.7603018 5.5947366 6.222748	Bhos#26 is an omega-hydroxy fatty acid ascaroside that is oscr#26 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#26 and a (3R)-3,15-dihydroxypentadecanoic acid. It is a conjugate acid of a bhos#26(1-).
3469	-1.5875473 1.5621887 -1.2985849 -1.9223886 0.3899653 -4.7198687 -1.7230839 2.0785525 -0.54824823 0.43833917 2.2826371 -3.680348 0.8372696 3.569093 3.2476907 0.13866735 2.126809 0.34215528 -5.294918 2.8228657 -1.8598845 -3.6835725 0.7075804 -4.4328055 1.5584708 -0.8009297 0.09465666 2.9745731 -1.7517589 -1.85267 -0.5838949 -1.2461878 1.9746878 2.7248194 0.09877522 2.844933 0.96271 1.4031026 0.32637548 0.40446427 -1.967352 1.5401258 0.7599775 -2.8928354 -0.53103286 -0.35169572 3.3862064 -0.8117774 -0.19372278 3.8954544 3.4386046 0.46829188 0.7978366 2.192248 -0.8622423 0.57849926 -3.3121386 -2.00845 -0.87123996 -0.52195793 -1.3909879 -1.6026622 -0.31649476 0.78976107 -1.4442703 0.15801843 0.731588 0.9107089 -1.2960684 2.371962 2.2912385 0.83104837 -0.7890271 0.25178665 -1.7363912 -2.468964 -3.5518246 3.458521 3.8037152 3.3571951 0.74909633 -2.624061 -0.19111319 0.1421544 0.3397186 -1.3134053 -0.8563827 -0.53798914 3.9032214 -1.1304752 -0.38852134 -3.040091 -0.19333488 1.2362305 0.72764707 0.5083404 1.1508287 -0.5101093 -4.198555 -0.22517471 0.003104806 -2.9115686 -4.024219 -1.4383788 2.7500262 0.261936 -1.4053795 -1.7988863 0.70740986 -0.72611564 -1.5418653 -1.5684354 -1.3477477 -0.5730908 3.1529458 -2.062021 1.7067052 -0.014497116 0.87317145 3.6313698 1.270338 -0.1805243 -2.9389286 -1.6597141 3.5101805 -2.2989378 2.3970942 3.3065057 -1.3968711 0.36968783 1.6231526 1.1085137 -4.5044255 -0.18662806 4.319866 2.7344093 -1.0592908 -2.0772858 3.3765233 3.272696 -1.2930107 -0.82183903 -1.2745967 1.8810428 5.5066295 -4.6182294 -1.3074707 0.67166185 -2.9230952 1.213775 3.8924372 -2.115383 -6.290147 1.3611872 -0.8013587 1.3934126 3.7607586 0.24561971 0.050859526 -3.6153457 -1.6436238 -0.6509425 -0.6597608 -0.98967135 3.1402364 -2.4301143 6.2430286 1.9097122 -2.0909262 -2.5081804 0.0066642985 0.39258978 3.8382769 -0.8171562 1.293924 -0.5449195 2.8848548 1.2208519 -2.278666 1.155487 3.2880566 -1.7998425 -4.973617 -0.796042 2.1052365 -0.63792187 -3.244032 0.6490876 -0.6815069 1.3598264 3.3323896 -0.2999922 0.7330141 -0.06378499 -4.0682244 -0.3629504 2.6313124 -0.82073355 -0.7281145 -1.4360375 -0.54242873 -3.9710593 0.8914979 2.264207 -1.1218547 -0.7624998 0.97100365 -1.3222433 3.294867 2.0448108 -0.4918707 3.1191254 0.08388439 -0.43083397 3.2733016 -0.11413416 -2.0762696 0.73001826 0.9917297 -2.343641 0.5099219 -2.284482 -3.8618326 -0.08970074 -4.0214925 -0.39503878 1.8109763 0.28273302 -0.25149983 -2.0505638 1.7989953 4.8268623 -0.063988194 -1.0860279 -1.6942332 0.36797386 -1.1602312 0.52801836 -0.21987689 -1.4872597 0.14700113 -1.6770566 -1.9373968 0.7721962 0.5772774 -2.4299572 1.2930813 0.023819402 -1.6362969 1.0881883 2.0224328 3.0731142 0.3122015 0.5157114 -2.0367072 -0.43836093 1.6487507 -3.1996012 0.72922325 -2.5897226 -0.49502954 -2.6373622 -2.8573093 1.2034017 -3.8505073 -0.8581976 0.7846716 0.66410816 0.6869042 1.5849532 1.5492643 -0.3422637 0.4754336 5.84769 3.9681346 -1.5622437 1.463129 2.175127 0.19456762 -0.3658377 -3.5561414 -2.6344864 -1.1312001 2.2380567 2.5729485 -2.6920547 1.9219289 -0.35430393 2.739986 0.50813055 1.7974383 -0.40353572 2.9725702 -0.9626756 0.2798848 -2.869648 2.012947 -1.8036356 2.0284557 2.2613113	2,5-dihydroxybenzoic acid is a dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions. It has a role as a MALDI matrix material, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a human metabolite, a fungal metabolite and a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,5-dihydroxybenzoate.
146170853	2.3782892 8.764172 0.8645257 0.009764075 2.3348753 -12.154053 -2.7156553 5.3351707 4.9096947 4.7994328 5.5098815 -7.3052206 -3.16364 6.878541 1.4214336 -3.9881566 1.7060391 -1.5785729 -14.256813 6.5485044 -5.866266 -6.15971 -8.90369 -3.031477 -6.5171247 1.8648791 -1.5142789 3.6083257 -1.4964341 -6.296858 -0.6304159 0.120868415 1.6357324 4.5101132 8.978355 0.81133294 1.2306874 4.7412586 1.7204243 -2.5532672 -5.673838 2.9819145 -0.96179414 -1.2337134 -5.6471553 1.1978915 3.4939718 0.4824631 -2.019506 3.7813306 8.362767 -2.343428 4.447566 2.7132573 6.429621 -2.0263877 -2.4118874 -2.1962082 -5.1712832 -2.420701 2.976641 -3.4531446 2.3456535 3.1570413 -2.3916526 0.69638735 1.012944 2.262919 0.85751975 -2.3703358 1.0485147 2.8157039 -7.211013 1.8776847 -1.1134996 0.025995225 -8.441206 5.7128158 1.7030576 2.456977 -1.6515664 -6.299385 -0.8140317 1.3988892 -0.91669345 -0.4451778 7.4468555 3.7112339 4.6714144 -3.4515338 -1.7361857 -2.838793 1.5706998 -0.22215742 -3.1963634 -0.3325707 6.214853 -0.9254085 0.54179263 -1.0756221 2.804518 1.4201082 -7.4034696 0.047889397 2.26382 -0.50167376 3.5915842 -1.4692775 2.4470248 6.5406504 -5.680842 -1.152362 -1.3605758 -1.7584305 9.913546 -1.3602643 -0.3613472 -1.1072388 6.7011757 4.5816674 7.82341 -2.0516176 -11.605589 -1.0962191 5.3971415 -8.750526 11.462803 6.4959364 -1.7601955 7.9572854 2.959222 1.4512093 -7.7595825 7.215116 13.068444 1.4397953 5.746117 -0.6564916 7.9380603 7.083443 0.38796902 -0.652742 2.75384 3.8082006 12.530819 -2.72836 -2.9356449 11.602257 -7.106972 2.1697934 8.42998 0.5459131 -10.400214 -1.7252399 -1.2716622 4.1712623 8.776142 6.5938644 7.8651853 -4.711282 -5.2548685 -1.2004743 -9.313044 -1.9817482 3.0819266 -5.8924546 15.982809 4.285036 -6.0486207 -0.7386606 4.167784 1.6856246 6.794347 -3.2498362 1.1022065 -1.217962 7.36294 2.5586388 4.0703425 2.1801226 -2.700105 0.80557454 -3.2698586 -3.2666805 3.145707 -2.7785769 0.28512794 -3.7033496 1.4783001 -2.8469732 7.4717417 1.926116 0.43752274 1.1965096 -3.4713964 3.761841 0.960186 -1.9649314 -2.1261759 -0.627223 -1.5798714 -4.7706146 4.325586 6.7364755 4.3751507 1.9947684 0.8002627 -2.8588278 5.0272727 5.4494925 0.72054607 1.8593245 -1.5264201 3.227579 -1.3073424 4.98025 0.683505 4.696962 3.314751 -2.7303343 -1.2218373 -10.536438 -2.8296986 2.1974552 -5.165402 -5.9354434 -2.827999 -3.373589 2.2969038 -2.5776348 1.0189551 5.393684 0.92359644 1.9353999 -2.4992476 -0.37288862 6.634048 -1.0533134 -1.6143284 -2.6103847 2.5127954 -4.8877206 -3.3508108 -1.521505 3.7659378 -0.2621688 1.90844 -2.5225394 -0.44258004 -0.48869526 3.9869416 3.4796185 2.3929086 1.4991889 2.17218 6.4915085 -0.8683594 -9.215967 -3.8800669 -1.3288529 -2.1360245 -0.7602234 -1.2499901 1.4879156 0.6710061 -3.068265 1.4245188 1.8412617 2.7398465 1.0003937 0.58630276 3.4374068 4.6980405 -1.3573004 10.314662 4.1814265 4.449135 -5.478952 0.93476367 2.580729 3.6048298 -6.8197837 -3.4799147 0.020097762 4.431342 -6.2706385 -0.79747295 -4.7271757 2.9907281 -0.18909684 2.8549776 -1.9886287 8.323906 -3.1207013 2.6476202 -5.454338 -2.8285182 1.1609168 1.8908997 2.6027415	2-thiocytidine 5'-monophosphate(2-) is a 2-thiocytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.
53262286	1.0759376 2.1346388 0.98393303 -2.7386794 -2.568894 -4.987348 -0.38681144 2.189664 -0.7938522 1.5833042 2.0420647 -3.016428 -0.18399839 -1.3128858 -1.8093313 -2.731787 -0.982668 -0.35665864 -2.722242 1.3160084 -4.636084 -4.155822 -2.3663573 -3.846607 -1.3727763 2.2268062 2.2601142 1.9034754 -1.1565228 -3.4633253 -2.130871 -4.3064227 0.4956171 2.6168535 2.10662 1.5186672 -0.15849128 2.737545 -0.46689066 5.8798556 -2.301243 -1.6644207 0.5730886 -0.23371322 -2.6929598 1.8796415 -0.088830024 0.31182843 -2.3781 1.4031777 3.9883056 0.69188255 2.1642227 3.2567453 2.7044952 0.3817293 1.928103 -0.6656023 -1.3571825 -0.025135847 0.43447655 -1.9685886 0.8559615 1.2476252 -0.92078424 0.97370625 2.3446848 -0.09366608 1.0787278 -1.0051887 2.2191772 2.5669718 -3.1547894 -1.0349422 -3.4005513 -1.1497949 -1.9487022 -0.5946612 0.07276717 1.5652812 -2.1230369 -3.8051186 -1.342791 0.23440722 1.182329 -1.8193637 -0.7085159 3.9813204 0.705167 1.1125789 -0.7452995 0.69269586 -0.8041892 1.1793056 -1.4058722 1.808844 0.8192659 -0.7413031 -1.8557062 0.037218563 2.1192253 -0.39728665 -2.6298614 -2.8226278 -2.4063146 -0.6384912 -1.5522187 -0.37490088 0.40810052 1.5141308 -1.754267 -1.0808676 -2.1509976 0.5693773 1.8497564 -0.55817205 1.4477686 -0.012089495 1.8336692 2.2428102 3.7548573 -0.9597953 -2.4919877 -1.4004667 -0.1991952 -1.9790027 3.0244863 4.315272 -0.4921464 -0.10604876 3.2839818 -0.3263553 -2.7159052 0.9740101 2.6326442 0.75818723 0.5708393 -0.97489756 6.1127343 -0.59270877 -0.7291692 -0.35872167 0.3000912 4.0745144 4.154777 -4.235842 0.06721088 1.9000939 0.15085337 0.8140531 0.03827455 0.5103978 -4.197062 -0.9724647 0.94095397 0.22779202 4.1971493 1.5791283 2.4866874 0.31207472 -4.8365455 1.7232503 -0.6090765 -3.1037598 1.14594 -3.8154395 3.3663387 1.4580358 -2.8297637 1.8325896 -0.09862471 2.7219245 0.61447805 0.3415446 0.36804157 -1.0055089 3.8398445 3.323479 -1.080075 -4.982575 3.3301134 -0.50431144 -3.2018769 1.4762206 1.5501996 -0.40938032 -2.4739845 1.3126509 1.526829 2.9716969 3.8407443 4.883915 0.015832435 -0.5819439 -2.9849122 0.9690217 1.5998907 1.692733 -0.29579735 -1.8633838 -3.1951115 -0.01182013 1.7999576 3.0889318 -0.1740979 -1.2352971 1.2897696 1.24939 2.3461933 2.1846576 -0.1566483 -0.5019652 -0.39842263 -0.41438448 2.1527283 -0.5884731 -3.7797475 -2.1576107 1.6833797 0.28156084 0.11524792 1.0525358 -2.4314396 2.0049546 -4.800213 -0.7543439 0.1181522 1.0646785 -2.6486492 1.1715448 0.043866925 1.868079 -2.2480173 -1.1779227 2.0628033 -0.78737193 3.1523652 -1.1372777 -0.72071296 0.20069447 1.7658743 -0.14132228 -1.0453254 -0.8751667 2.854214 -1.4519548 -0.020791054 1.5367823 -1.9450274 0.45440707 3.622922 1.5600479 -0.9188689 2.3502154 -1.1910305 -0.39807057 2.964181 -2.1677303 0.35472873 -1.1331722 1.9444733 -2.5968006 0.875457 -0.4940617 -0.11901483 1.7811773 0.6290016 -0.09738024 3.337174 -2.1528103 -0.32336184 0.91883904 3.1598196 3.6503367 3.2165246 1.4031272 1.6573203 -0.9992597 -1.899869 -0.83604884 -2.0376794 -0.014817581 -1.30254 -1.0706651 3.6476774 -0.34700814 0.17808893 -0.66962415 1.8598859 0.056021556 6.0838375 0.89219344 2.6523733 -2.7043574 -0.8295246 -3.2475944 -0.97216046 0.07000245 4.3450933 0.94988227	2-hydroxyglutarate(1-) is a dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of 2-hydroxyglutaric acid. It is a dicarboxylic acid monoanion and a 2-hydroxyglutarate. It derives from a glutarate(1-). It is a conjugate base of a 2-hydroxyglutaric acid. It is a conjugate acid of a 2-hydroxyglutarate(2-).
86289861	3.927944 7.943824 2.6108968 -8.433218 6.1973233 -8.306851 -2.5803657 7.688639 -5.150821 4.296773 10.188641 -10.667 1.3965045 0.8070989 -1.2751975 -7.42579 -2.3285654 6.171272 -16.966644 1.9066677 -8.114869 -8.10019 -1.795821 -14.699324 -7.287294 9.874423 -0.8367663 14.08152 -8.643553 -10.617355 -0.6663301 -6.8891053 -2.0710626 8.553073 10.468728 9.073174 -5.208583 22.064962 -2.088887 8.383919 -6.548957 -8.733539 -3.4194367 -5.93729 -16.487356 1.4322824 1.3935634 1.6961721 -0.8714348 5.6926265 12.487597 1.8774033 9.369749 4.906 9.8672695 -9.983276 1.7563832 -2.518899 -2.8404348 -6.9164734 -0.8149004 -14.452015 4.7943535 16.07404 5.022329 2.465392 1.7958066 -3.7775316 7.82408 -3.1490269 0.01276201 2.1409469 -8.238114 8.738988 -2.1265304 2.1774817 -7.5467625 7.812072 2.3881278 5.573029 -8.045165 -3.619009 -1.0981236 6.723325 1.6017332 -1.196459 6.9650025 7.56174 17.894281 -6.1915574 -0.6215478 7.1340017 8.7539625 -1.8322656 -3.015613 0.9520836 7.1689606 -2.0477548 8.395795 9.135969 8.606317 6.3106236 -5.6984086 -2.312546 -14.8375845 4.3535485 2.2884 -3.949641 5.720998 16.282965 -9.583356 3.8194885 -14.078433 -1.4654138 6.0329356 4.9040747 -2.5732017 3.8850858 6.887971 11.132616 16.774261 2.6361454 -12.820524 -0.5794693 5.604999 -26.254616 16.053322 18.060547 1.8669124 11.809122 15.077226 -9.438748 -7.88561 7.7082753 11.175605 0.5298041 6.574377 3.9645407 21.761826 2.0792227 -9.194388 2.094734 -0.01803354 6.508135 18.886421 -21.027222 -3.9487748 18.382639 -12.727303 2.5059786 7.0757236 1.3184822 -13.744642 2.170066 -7.3495784 7.613849 8.831323 17.07295 22.563656 -2.412066 -14.257487 5.1718483 -10.670686 -10.432181 12.073255 -2.5684834 10.126871 13.440808 -8.67921 11.092293 10.957431 14.746442 0.54622465 1.3999131 -3.230267 -2.266371 24.551224 7.3884816 -13.440217 -17.223444 2.4634361 2.1584325 -8.541618 -2.7792501 10.009467 6.4374285 -5.4815598 3.2459054 5.3013735 10.03663 8.152074 20.10921 -1.9760995 -2.4376361 -1.85576 0.1255263 1.8698597 9.3382 4.296652 1.8309599 -13.178595 -2.2680147 4.8705754 6.2653975 5.4185896 -5.8110943 1.1875796 0.13636982 2.1487217 4.8166437 -6.7542443 -2.6813705 3.4377267 -11.010763 -1.9417708 1.0348296 -8.4443 1.3784474 15.978146 -3.0412483 -4.4187074 8.203305 -8.48005 5.8822837 -23.316105 -1.1478696 -7.425336 1.3193219 -5.775664 7.392795 3.8835056 6.110629 -8.166656 -9.014923 3.6322029 1.4853027 17.301828 -0.45924878 -8.374804 0.6658045 0.7475524 -1.2118789 4.510978 -5.6824164 6.928766 1.415889 2.6304512 -1.9358735 -3.4750605 8.33255 6.4111385 2.2166228 0.884446 0.54571843 1.338091 -1.8545849 7.5433893 -11.407705 -7.587046 -6.584427 4.948922 -8.4895315 0.35467923 -7.780022 12.875301 -0.77688754 1.1565734 -8.137088 9.237359 -6.199456 -7.546758 -1.8502287 7.4627557 2.4283366 7.104552 16.416536 -5.0977397 -10.355441 7.4009223 -4.9644327 -3.2615578 -4.0824656 -5.990737 -3.1625283 11.977448 3.2383754 4.6417327 -3.7731082 7.48959 3.6797945 13.384148 4.1252575 9.864769 -3.861008 8.50938 -12.055036 0.7269798 3.862235 7.389624 9.32505	1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and succinyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a hemisuccinate. It derives from a succinic acid. It is a conjugate acid of a 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine(1-).
132274123	-4.0701213 23.529888 13.018178 -0.1198042 5.2774353 -56.957047 4.116312 -0.25431517 34.791122 10.439165 -3.609174 -15.808247 -28.8271 22.538733 14.076565 -7.824343 14.42301 -21.459412 -71.07153 32.26514 -16.16481 -40.26717 -30.907053 -15.738487 -28.815763 8.884572 4.171145 16.952986 4.291656 -15.854956 5.484754 -3.4291935 9.32015 24.88039 50.856155 -1.3388298 -14.160609 30.404001 5.096988 -0.45313337 -33.75032 7.710416 -6.526551 4.1557403 -9.4319105 1.2408373 -3.0865154 19.073845 -1.9714146 59.626286 18.78953 -8.20868 26.93529 1.1442089 41.85702 0.9336849 -10.118957 24.046865 -10.22209 -6.3283343 8.891944 -21.825802 1.5413724 17.1649 -14.275311 -2.6004846 9.333966 11.442837 -3.5683396 -22.70254 1.858895 13.9239645 -23.768536 15.294571 2.0967243 -16.827671 -44.934254 35.413517 -5.6914673 7.4393554 -23.515287 -20.285143 -12.8063755 7.5562925 13.700804 -3.8832083 27.028492 8.788977 22.778019 -12.488259 -2.5478294 -2.252355 -1.2976267 5.1477766 -3.5292253 -16.66857 23.23894 8.67821 1.7426081 -7.9934483 26.13388 -0.003922254 -37.49599 -0.8368411 25.865396 13.992059 1.9469846 4.9701695 6.234518 12.364767 -19.507822 18.479656 12.983856 -7.319129 42.474403 -26.464865 -13.740477 11.911221 30.45343 22.196386 29.636135 9.717533 -36.955235 -9.722039 14.587519 -58.649742 43.55752 22.071272 -35.14889 22.818802 0.5822147 7.3795915 -29.4245 43.066364 61.9919 14.864969 17.58502 -7.9924736 39.981007 37.67856 -25.153154 2.047382 11.926364 10.559034 63.780643 -19.938292 -24.383728 46.704365 -37.25519 8.764281 29.872746 12.122567 -24.886433 9.180093 -4.3125477 22.17946 52.041348 29.44761 54.94613 -12.099831 -50.10548 3.5573797 -23.259375 -2.2651503 18.290442 -6.763484 81.697014 20.275167 -26.012138 0.73459256 23.358198 30.949926 22.433615 -10.641697 -8.003325 3.6464539 35.37326 31.4008 -9.663059 -5.1770244 -30.94373 7.077655 -28.499878 -1.7627269 6.198045 -9.924534 12.221787 -25.21297 8.395329 -3.9163733 19.158195 16.984035 4.937862 19.266733 1.429271 22.71206 2.6068726 3.895624 6.115579 5.8145947 2.1051106 -3.9318032 16.664202 37.299934 16.868486 -4.6401196 -11.106126 1.545424 -3.1196253 24.092295 5.4387927 -7.61766 -23.667738 -14.138057 -16.051819 23.41716 -6.444489 1.4812539 14.404464 -20.040451 -7.6728387 -6.253913 0.85413164 26.401218 -12.745945 -29.310413 -29.456097 5.4070506 15.293416 10.99513 1.7772298 7.452443 9.485993 5.3960433 -7.877068 3.8547497 36.63715 -0.8549011 -38.161514 -16.820017 -10.948216 -7.7694154 -1.7457612 -4.126312 26.514463 7.6212993 3.4690847 -21.511606 -5.318735 -4.78248 8.9081 8.955528 -17.95432 15.878572 21.432007 25.505865 -0.69188344 -45.390343 -20.96327 9.954819 -21.567911 -17.48938 8.665699 -2.7433727 8.682324 -14.119308 21.945871 11.913323 24.894632 -4.23027 0.5892579 4.3005934 2.5804024 0.04243742 44.74826 43.825306 -2.8616846 -21.326397 20.39079 17.084522 5.6388574 -13.195978 2.8014414 -2.3206136 29.39474 -24.931784 -16.707113 -13.630641 34.084064 10.180436 10.219625 -14.159514 49.88608 -2.647719 15.48635 -38.80454 -5.7897725 -11.344031 22.232126 11.802173	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)]-alpha-D-ManpO[CH2]3NH2 is a mannooligosaccharide derivative consisting of a D-mannosyl residue alpha-linked to a 3-aminopropyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl unit linked (1->6). It is a mannooligosaccharide derivative and a glycoside.
24778766	6.963068 11.544747 5.0032926 -12.531507 5.647785 -10.634348 -6.335112 10.138807 -9.513547 8.886978 15.857396 -13.608074 5.3799863 -0.07895595 -0.985228 -9.637486 -0.052490093 11.822803 -22.538158 0.73736596 -8.307105 -8.215279 -0.38151896 -21.002613 -9.6393175 13.468232 -0.24670842 21.039867 -11.91543 -14.110004 0.42691588 -10.5740185 -4.3544297 10.55709 18.09033 12.6454315 -6.9705715 27.851965 -2.8429463 11.876537 -4.482775 -15.174319 -4.220549 -7.7030954 -21.279337 3.009446 -0.066882126 4.180202 -2.108679 7.9213104 17.14365 5.107452 14.275908 8.2306185 11.610078 -15.437885 1.2609092 -2.6705017 -2.3067265 -8.988711 -1.4165977 -20.2882 2.9112191 24.041729 9.210076 3.485679 1.5202806 -4.4115067 11.427752 -7.564126 0.722177 -0.39755505 -11.785121 11.305952 -2.949394 4.225066 -8.874901 12.97346 5.1819987 6.229983 -11.484881 -1.7217245 0.41029274 13.218266 2.4140306 -0.51366335 8.166866 7.371993 24.811508 -12.314075 2.198873 10.411872 14.753775 -3.9912825 -3.4053407 -0.3885583 7.898255 -0.7564333 12.175729 12.582648 11.132926 8.516006 -8.743136 -1.5988126 -20.513805 8.338445 3.131457 -3.7303846 9.391053 20.481714 -11.766261 6.3792105 -20.473425 -3.9811177 4.884841 6.2453785 -6.581979 7.6607356 12.088366 16.68172 25.586292 3.800505 -10.457467 0.19118665 10.185557 -37.987816 19.683342 26.267233 0.80849826 18.433664 21.905632 -14.413143 -9.7725 8.961819 15.818648 -2.813429 9.260884 5.2174177 27.799084 4.0149493 -12.307278 2.714399 0.5541309 8.667489 23.551968 -30.686672 -6.027193 23.5458 -18.819305 1.5118705 6.03584 0.2646945 -19.675398 4.3204737 -9.238015 8.767106 9.160088 22.171396 31.922012 -4.0477586 -21.148975 8.959272 -12.282915 -14.621119 17.369856 -0.8041649 10.677631 20.599289 -11.391816 15.377076 12.606974 20.217571 -1.3541456 4.39039 -4.384328 -1.2564592 31.084581 9.283404 -19.684887 -22.271809 2.5756924 4.605798 -10.23539 -2.5444117 14.198798 8.514393 -7.0191593 2.6711671 8.299563 15.020262 6.9990277 28.568104 -2.8064332 -3.4058905 0.31369168 2.3420932 4.8429213 12.737775 7.936433 4.464094 -13.962594 -1.750257 6.911995 5.8363314 6.9533787 -9.931945 1.6535468 -1.3566186 3.6588702 3.6311188 -10.293009 -1.2872363 8.2156925 -17.458858 -1.1936171 -1.4163849 -8.748349 -2.0805252 21.098234 -6.054747 -7.119217 13.88438 -11.922789 8.443992 -34.328564 2.2206256 -11.9481945 -0.17534727 -8.969268 11.518267 6.2616663 7.0999207 -8.8860235 -12.257721 5.0619297 1.6007832 24.136406 -2.8066692 -11.877425 -2.296122 -2.2596095 -2.764213 6.9793754 -7.2681155 6.622689 6.17067 2.2377195 -2.309452 -5.8527284 16.702774 10.680107 1.4352598 0.054577783 1.9721051 4.2081337 -5.093237 12.918166 -14.3176 -12.692347 -9.501131 6.8603387 -11.323989 -2.3553472 -10.450089 15.356633 0.3064658 2.7810829 -10.930916 14.799087 -7.244989 -10.622436 -5.1921005 6.240484 3.9154277 4.979712 24.526031 -6.172007 -9.884253 13.965736 -8.581355 -7.5393476 -1.1426384 -9.235278 -2.7680297 16.572725 8.907795 5.777635 -7.135769 11.674256 9.820836 17.221022 6.5585284 12.336888 -3.868166 11.303862 -12.560489 4.690727 4.5112324 7.150221 10.623149	1-[(9Z)-hexadecenoyl]-2-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (9Z)-hexadecenoyl and (11Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and a palmitoleic acid.
122164832	3.5696905 7.707783 3.7955468 -7.330067 4.6294174 -7.9573236 -3.03896 5.4931164 -4.629134 5.2021337 10.702077 -8.599824 2.103839 2.634835 0.11808775 -5.8225307 -0.5424251 5.5881352 -15.93514 2.2948387 -5.665751 -6.860108 -1.6875417 -11.137263 -7.0312443 7.762255 -0.6615552 12.975478 -6.512606 -9.533354 0.07065321 -6.738712 -3.1347144 6.100188 11.903544 8.244236 -3.881849 17.495647 -1.3372722 6.0585313 -3.7688327 -8.21964 -3.4397244 -5.2813206 -13.322111 2.529593 1.9341353 1.8080311 -1.0749142 4.295067 11.008182 1.5356035 9.1683655 3.246885 8.230591 -9.225022 0.8474848 -1.0687788 -3.0315714 -6.6916995 -0.078456864 -11.864357 3.7114406 13.680349 4.0272813 2.6426234 1.9904561 -2.7160711 6.6772747 -4.937662 -0.017881468 1.7704496 -7.418575 6.5839887 -1.3666619 2.9916658 -7.2519655 7.667815 2.9369838 4.6681447 -6.5255985 -1.292494 -0.518913 6.69816 1.2160963 -0.44369292 6.6704445 5.094472 15.271441 -5.8864536 -0.1953264 4.946335 8.49747 -2.7353144 -3.157187 1.2316873 6.048366 0.105888225 6.7965403 6.821061 7.3958178 5.25327 -5.0525265 -1.3417403 -12.325597 3.6078985 1.4066632 -2.8847935 6.3229547 12.8959465 -8.559213 2.0370557 -12.306926 -2.6462688 5.607913 5.2134123 -4.3986564 4.15254 6.842905 9.142826 15.45469 1.9407847 -8.290618 0.6474531 5.7528 -24.13157 13.8091755 17.00492 -0.032473624 11.668894 12.080202 -7.5269356 -7.1185246 6.024088 10.291812 -0.34471273 6.018648 2.6093864 18.22516 3.228465 -7.6213264 1.8464843 0.81301546 5.3237724 15.962491 -17.75577 -2.4103744 15.624357 -11.668521 1.3040508 4.797547 0.59497947 -13.987619 2.1093323 -5.2427864 5.935999 5.690898 13.839132 19.569086 -2.838079 -11.632551 5.876464 -8.270659 -8.606503 10.719985 -1.7496002 7.5937543 11.719327 -6.9762235 9.47858 8.980827 13.3392515 0.53869456 2.3006077 -2.7991467 -1.0008212 20.670048 6.326849 -10.159054 -13.026239 0.9257861 2.7021234 -6.8552985 -3.3129334 8.2158375 4.365547 -4.436847 2.123078 4.46295 7.7711263 6.405457 17.82423 -1.2367733 -2.3702645 -0.19125131 1.4299614 3.0002773 6.9294376 3.461704 2.379909 -8.219017 -1.5527253 4.7113404 4.0036707 5.8577733 -3.9971867 0.4967231 -1.3433614 3.0455613 3.615398 -5.708237 -1.1450217 2.6896384 -8.886782 -2.6156936 0.59021425 -4.547569 1.0515114 13.623664 -3.6486409 -4.238362 7.38595 -6.4429474 4.955951 -18.886211 -0.93361956 -7.531439 0.12918413 -3.70233 5.8955584 4.8975534 5.445733 -5.134866 -7.2950506 3.9498677 0.37905818 14.120169 -1.7054217 -8.246282 -1.5661979 -0.9535049 -1.0699593 4.246275 -5.276594 5.688619 3.1178021 0.16751683 -1.0016888 -2.654309 8.893473 5.5160437 2.8219523 1.0926962 0.8835765 2.7915854 -2.588035 6.855085 -8.803225 -7.000471 -5.2603426 4.1986957 -6.7946906 -0.5653471 -6.174163 10.789546 0.01639606 2.3965206 -5.7056284 8.735041 -4.688056 -5.865816 -1.5978752 4.464499 1.3137703 5.7537932 14.937111 -2.9067397 -7.395124 7.2818375 -4.780927 -2.6200504 -1.6499305 -6.0999174 -1.2155187 9.937462 3.4853756 3.8382766 -4.378086 6.529978 4.0696187 10.573215 3.7665126 7.807369 -4.169267 7.349553 -9.069461 -0.58435816 4.4358377 4.9110847 6.965572	2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine is a lysophosphatidylcholine(0:0/16:1) in which the 2-acyl group is specified as (9Z)-hexadecenoyl. It is a lysophosphatidylcholine(0:0/16:1), a palmitoleic acid and a [(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine.
42626469	2.1681025 6.8147435 -2.1900342 -0.7142229 -1.5666759 -4.0837545 0.10821148 2.7830927 0.16251971 3.3048255 3.3283222 -2.4914489 1.3123263 3.9577825 1.0142893 -1.6503742 2.5463455 1.1372889 -6.52521 4.8704967 -1.943382 -3.4943938 -3.3367198 -2.7358067 -4.225211 0.5614739 -0.6461581 3.4983113 -1.7702851 -2.7549236 -0.95184946 1.7339466 2.0765588 4.524824 5.4721775 2.485841 0.252261 2.9076629 -0.03910497 -1.1913731 -2.1600327 2.368139 -0.1341973 -2.6413765 -3.7708626 0.61103785 3.0807755 -1.4801648 -1.0541943 -0.46265897 4.0283933 -1.6695958 2.4292073 3.2393239 2.9875505 -0.014712729 -1.2277954 -1.3074964 -2.5034118 -2.8547657 0.8092624 -2.309336 1.4946342 6.102429 -2.9127915 1.2200521 -0.017188564 0.80265105 1.8276547 -0.21865323 0.6909184 4.2425737 -6.065314 -0.91089207 -0.33096147 -1.5644917 -5.7148733 4.0866337 2.8867316 2.8625531 -0.05286119 -2.7114115 0.35717294 1.7443855 -0.51724696 -0.2337419 2.1973457 0.9531342 4.890191 -2.693643 -2.677882 -0.89118665 1.3249996 0.91340506 -2.397028 1.8013048 3.948675 -1.6126475 1.3594788 -0.6645736 4.172205 -2.668948 -4.5112863 -1.9921379 0.3506441 -0.668351 -0.055884093 -1.9108536 0.8839389 4.187526 -2.1812465 -0.9737401 -3.6627617 -2.4032152 2.2328036 -1.4537896 -0.29527426 0.17888147 0.8812496 3.4358025 3.2920818 -0.5208386 -5.452476 0.06477945 3.2905738 -6.032547 7.5451226 3.5003996 -1.0907522 4.2832184 2.6157727 -0.058691647 -6.0661755 3.120759 7.9115396 -0.027472392 3.8436348 -0.11268583 6.499655 4.1708875 -1.4749079 0.740339 -0.9963429 2.4110827 6.7794104 -6.0526037 -2.8500254 7.0442185 -4.876712 2.8192177 3.3887649 -0.62072843 -7.200096 0.07868874 -0.53675574 0.5217441 5.7326746 4.758619 4.6756554 -4.997149 -3.6231923 0.9071949 -5.6686077 -0.12027502 0.8331656 -3.358495 8.941917 3.3235233 -2.5228543 -0.22079422 1.674063 2.5663025 4.106337 -0.9169093 -0.48284352 -1.7171377 5.973603 2.488296 0.6248909 1.8475599 0.041405305 -0.9447573 -4.2112083 -1.8952374 3.0284607 -0.38551354 -0.93459153 0.30078188 -0.2858418 -1.6831928 5.611963 4.10081 2.6264095 -1.8631511 -0.709162 1.2988335 3.6794221 -1.2425542 -1.6106242 -0.3136228 -1.7151904 -2.6241071 3.6707714 3.9145448 1.1201394 1.4654251 0.14579083 -1.7209706 2.310893 3.5537791 1.201727 3.01147 1.7801268 0.06278098 3.511091 1.2539866 -1.0203935 1.9618822 4.1525793 0.30559233 -0.4732573 -3.18142 -1.9080127 1.9884379 -4.906617 -2.9564457 -0.026906148 -0.6571242 -0.372242 -1.7632519 1.8206408 4.1026545 0.16861105 -1.1054628 -0.56828445 -0.110422865 1.5812076 -0.9033936 -2.037381 -2.07386 0.9314077 -2.332583 -2.159484 -0.74971163 1.1046692 -1.5353285 0.16799454 0.11727251 -0.52140427 -0.5016666 2.5915542 1.9754715 0.37756678 0.24793497 0.63089967 1.3589857 2.0986717 -4.8618364 -0.7196437 -2.3960018 -1.3879187 -2.6309102 -2.147297 0.10690305 -0.4963967 -1.0710227 2.5245488 -0.5948013 0.9355533 -0.62954104 -1.4446685 2.444474 3.589474 -0.55756354 4.3517046 1.7006688 -0.35608962 -2.223566 -0.5572722 -0.71621025 -0.8000168 -2.329191 -2.8026173 0.61844087 1.52237 -3.8076017 0.8679234 0.24194571 2.3595567 -0.07995932 2.527865 -3.5318906 3.4423592 -1.4875841 1.4438796 -3.585473 -1.0152094 2.2547436 3.0024962 2.3166013	2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole is a 2,5-dihydro-1,3-thiazole having 2-carboxy-, 4-methyl- and 5-[(2-phosphonooxy)ethylidene]-substituents. It is a member of 1,3-thiazoles and a monoalkyl phosphate. It derives from a 4-methyl-5-(2-phosphonooxyethyl)thiazole. It is a conjugate acid of a 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-).
91855484	-8.44945 27.393274 16.131031 -1.3919961 3.2638364 -73.162674 8.010349 -1.4438212 44.901512 15.191472 -2.5669088 -18.868738 -35.726715 25.844297 19.533394 -11.312147 19.306177 -30.987669 -87.99259 41.947716 -20.695873 -52.902325 -40.69592 -18.392284 -34.211575 8.7438755 8.609004 21.97236 5.8376355 -20.64063 8.233444 -6.0273485 11.453998 31.832275 62.965557 -1.2136147 -18.663216 37.410248 8.5462885 -0.37867776 -41.58913 13.72306 -7.7599483 4.6202273 -10.596939 1.0561305 -3.738455 26.096968 -3.7790058 76.74986 25.728962 -11.503586 36.373432 4.740751 55.504395 0.82407886 -14.625097 34.585205 -14.287939 -8.008658 15.082973 -27.279236 2.186824 20.38407 -21.39831 -1.7680821 14.873485 14.95021 -3.4594157 -28.692942 2.4084413 17.236462 -34.323746 17.172655 1.2954332 -23.912315 -61.02414 42.366276 -4.8376064 8.393648 -31.79912 -26.220406 -18.95123 9.724013 19.546871 -6.8324256 34.053062 10.503073 28.293404 -13.459772 -3.5410628 -1.9162169 -1.7782977 10.670092 -5.577008 -20.000156 31.067417 11.528776 0.35490304 -13.206449 34.750923 -2.2506537 -50.178677 -1.566819 33.517452 16.352676 -2.3910515 6.0342875 6.969517 16.721434 -25.71828 23.755945 16.380106 -8.3382845 53.80219 -34.650803 -17.157999 17.74963 38.294083 29.331474 35.5617 12.624201 -43.77287 -13.098517 22.985384 -72.396706 57.71951 28.605434 -45.287647 28.926252 -0.69829285 14.155524 -42.861 59.063538 78.245926 17.778244 20.369265 -12.429862 54.20009 49.60382 -31.554216 0.30615085 14.908059 15.303759 81.36996 -26.520868 -28.864683 58.88288 -46.243877 9.250709 34.15385 15.568886 -34.324894 13.320643 -1.0425882 23.47389 66.968414 37.32979 71.548836 -15.23447 -66.30659 3.6707869 -31.312708 -1.7129776 22.091955 -9.3855095 103.565094 26.794975 -38.2851 -0.42730653 28.89093 40.149307 30.28183 -10.556495 -11.704339 3.3357773 46.400734 44.340176 -10.669547 -6.132711 -40.01964 9.22227 -35.78534 0.2643399 4.5679173 -13.988349 13.04783 -31.200851 12.381319 -4.49409 23.537865 19.494068 8.130192 25.54319 2.725098 28.152454 5.6552567 3.3347063 7.3825874 8.736021 4.2547617 -5.2573423 20.309443 48.984665 20.64884 -4.221662 -10.462202 2.2070642 -2.3590927 30.630466 7.6594877 -9.765071 -29.34455 -15.454315 -19.856333 30.384777 -8.023294 1.1880723 18.326668 -23.849295 -9.296492 -5.206918 -0.9809267 34.84126 -14.491245 -36.230766 -35.95442 10.554512 18.248133 17.1087 0.9676805 9.402983 11.507626 6.3248186 -9.1679945 4.8729763 41.799656 -2.8823304 -50.904964 -22.447437 -12.678506 -6.498654 -1.7435789 -8.220241 31.454498 9.701252 5.234283 -26.7809 -9.078537 -7.133365 11.811674 12.006083 -24.078506 20.050241 25.452835 31.688528 -0.72568506 -54.8581 -25.036402 13.784397 -27.078981 -23.94727 10.671941 -4.1053863 7.9784956 -16.61229 26.450079 19.593542 35.498425 -7.2039723 3.8699522 3.3588846 3.7960324 2.580814 56.97022 53.004486 -4.9345946 -25.590649 26.926916 23.535433 3.9485745 -12.222077 6.8540955 0.18887787 36.59805 -32.8634 -21.919193 -15.726673 44.606262 12.709179 16.437567 -20.558392 63.587723 -4.584945 17.743946 -52.74063 -8.912912 -14.287045 30.477596 14.035942	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc is a high-mannose oligosaccharide and an amino nonasaccharide that is alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which position 2 of the alpha-D-mannopyranosyl group at the end of the shortest branch from the chitobiose moiety has been converted to the corresponding alpha-D-mannopyranoside. It is a high-mannose oligosaccharide and an amino nonasaccharide. It derives from an alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc.
12462821	-1.4471895 4.3140554 -0.64231455 -2.8776321 -0.7065532 -6.4831324 -3.6105444 0.19236189 -3.5299287 1.451367 2.955377 -3.5531194 0.48544592 1.9746549 0.96351284 -1.0824522 1.1477274 0.13130517 -5.455282 4.3794327 -2.4729927 -1.293511 0.81685627 -4.215362 -0.9998992 -1.8414459 -0.1958206 4.306527 -1.125895 -4.014964 -1.0520971 -2.3277502 0.056469455 2.80657 0.41479477 3.045504 0.096763305 3.2733831 0.29320312 2.5991697 -2.8552165 3.1849842 1.4326696 -1.0823345 -3.2850988 -2.6547804 2.446959 -0.851204 -0.6777011 2.8004327 4.5866337 0.890357 0.85734415 1.0895469 -0.6565567 -0.83551127 -0.082353644 -2.142012 -2.348884 -0.56158215 -1.2070609 -1.6485591 0.8262187 3.8093777 -1.8792841 2.160735 0.14709842 0.24196851 0.83214134 1.5015318 -0.47413397 3.9755244 -2.4347916 1.292283 -1.6536652 -1.24234 -3.5923707 4.0316405 1.0022707 5.183127 -1.2344033 -2.6285903 0.04844868 2.1163852 0.0703239 -3.3291643 0.30602106 -0.8299457 4.9553194 0.28026918 -0.96114963 -2.5550408 -0.2013164 3.3077478 0.20074803 1.7418251 -0.37594777 -0.7012565 -3.5030155 -1.4567707 -0.5182895 -1.6299127 -3.0729465 -3.564857 0.48945928 0.5619906 -1.4807354 -3.5324285 -0.5751383 2.0526068 -1.0379035 -3.7510278 -4.376763 -0.6895188 2.606308 -1.9569625 2.6596231 2.4082456 -0.15101235 1.6306608 0.46499884 0.14698543 -3.3645847 -1.4985138 3.7369618 -4.3685703 3.9642928 4.147845 0.31783083 -0.18920541 4.075978 0.6556411 -5.0606174 2.9706979 2.7249384 0.93777436 -2.3186395 -1.8872659 3.3106093 1.2318277 -2.4694562 0.09984848 -0.9625981 1.9420037 7.8948035 -5.316938 -0.89116174 1.7455592 -2.5452003 2.0167203 4.251891 -3.0224133 -7.035565 2.146446 0.08814321 1.1356022 3.0356073 1.2964123 3.1130154 -4.2799726 -3.9419622 -0.30731827 -1.4866145 -2.5933948 0.87516904 -2.8665097 8.805186 3.3292935 -3.4581048 -0.5149525 0.1280063 0.6626942 3.3875704 1.9914538 1.673499 -2.0841033 5.1661496 2.245268 -4.86552 -3.4458156 4.958066 -0.756146 -3.756422 0.74462306 2.9006197 1.1979394 -5.8733535 2.3074923 0.5543086 1.611892 5.009952 1.0420616 0.6141834 -3.1296694 -2.847679 -1.3303561 4.7195463 1.1347243 0.28015187 -0.33320332 -1.8312641 -3.4417043 1.6425229 3.8299458 0.8670655 -0.3275285 2.2201965 0.4286106 4.357307 3.5831711 0.50921756 2.245979 0.2104718 -0.37579545 2.788686 0.5859808 -4.086074 0.8956486 2.0772576 -1.2663422 1.2398913 -1.4683068 -3.0959105 0.25928068 -6.8784113 0.8371511 1.9173293 1.9940795 -1.9034892 0.53040504 2.9199276 5.264466 -1.0479542 -1.7305745 -0.15640551 1.0588396 -0.3393238 0.16454297 -1.7532367 -0.964425 0.2424576 -1.0748959 -1.4789442 -0.34999257 -0.31211662 -3.1295226 0.3076738 -0.594277 -4.4977636 0.31295538 2.1960669 3.3178315 0.43728134 -1.268279 -1.7126163 0.7264506 2.4718282 -2.342851 0.34175438 -1.7349097 -1.0057411 -2.7583103 -1.9832389 0.44688803 -1.6279463 -0.40255165 -1.3956072 0.054826677 1.2695036 0.39375937 0.08829303 -1.5213284 1.9989728 4.8131614 5.8399334 -1.8142397 0.40599254 0.5646977 -0.62684643 -1.3298318 -5.850425 -2.9173305 -2.3825254 3.556281 2.8241994 -0.628138 3.708474 -0.8887285 2.495774 -1.7664294 4.023373 0.17663136 4.663192 -3.3673081 0.11017962 -4.894702 -0.02201236 -0.41198403 1.8116424 4.10543	4-methoxy-4-oxo-3-phenylbutanoic acid is a dicarboxylic acid monoester that is methyl succinate substituted at position 2 by a phenyl group. It is a dicarboxylic acid monoester and a methyl ester. It derives from a succinic acid. It is a conjugate acid of a 4-methoxy-4-oxo-3-phenylbutanoate.
11831558	-0.044097453 1.313757 -0.771502 0.24628922 -1.5155879 -0.3704815 0.0009285286 0.3150229 -0.04893428 1.109157 1.0435086 -0.78249544 0.3466484 0.71656346 0.015638404 -0.84885997 0.63583577 -0.4240316 -2.388403 1.2617077 -0.87444115 -0.9175552 -1.3890617 0.11287446 -1.1369236 0.18299522 -0.6899841 0.4154012 -0.20121923 -1.1700267 -0.71726716 -0.551408 0.67348975 1.78742 1.2086977 0.46123698 -0.26929432 0.9488026 0.962629 0.5624733 -0.7261371 -0.38172048 -0.0010647199 -0.28351638 -0.6720538 0.6905146 1.0005597 -0.8641093 -1.4715403 -0.5820559 1.3278121 -0.35638076 1.1541241 0.87366635 1.054136 1.4992003 -0.60163826 0.1430819 -0.6769751 -0.34164852 1.024261 -0.74865866 -0.020310003 1.076495 -1.1178156 0.56851643 0.65959704 0.68530786 -0.3313341 0.7456065 0.35670313 0.5410434 -1.3377572 -0.2640244 0.06790119 -0.6992205 -0.49936274 0.20026714 1.241944 1.1549075 -0.04992604 -1.0175289 -0.36651948 1.3183815 -0.3224352 -1.01027 0.6706012 0.5343248 1.2610122 -0.0128451735 -0.3595743 -0.26430222 -0.24209331 0.081904486 -1.0829629 0.6004172 1.3931627 -0.55923086 -0.4773867 -0.10669017 1.2500265 -0.6627565 -1.816669 0.013982295 0.42773458 -0.19998762 0.12466588 0.75001425 -0.013474811 1.0062507 -0.9685503 0.29034674 0.4098468 -0.22342889 0.4043118 0.48286253 -0.46824598 -0.5051899 0.3669906 0.7455068 0.31834614 -0.5893571 -1.7360035 -0.5523225 -0.16986217 -0.38633597 1.3972282 0.43798774 -0.37175208 0.92274773 0.30997977 -0.15000445 -1.6455082 0.4316968 1.7459582 -0.07153143 1.817051 -0.47142673 1.6591356 0.62106204 -0.07517002 0.33086205 0.350469 0.52882016 1.5234272 -0.83335036 -1.3672119 1.6333272 -0.6448597 -0.2839539 0.4586342 -0.26368734 -1.7448541 0.023492401 -0.04555858 0.010544591 1.7895306 0.47832385 0.47553045 -0.28905833 -0.00905909 0.432936 -1.4196103 0.49390972 0.37619907 -1.3693188 2.234325 1.1165547 -1.3789425 -0.21603036 0.36256924 0.5289358 1.1063602 -0.51013404 0.33553296 0.07363345 1.7124518 0.76918906 0.3903497 0.2761813 -0.72507817 0.019308701 -1.18205 -0.46515676 0.42503744 0.33782578 -1.2937952 0.74287254 0.86170816 -0.38363934 1.8350794 1.6522601 0.49785206 -0.24181747 -0.14914799 0.93774074 1.6720791 -0.21701929 0.42318127 0.14574362 -0.61582965 -1.0260305 1.2914972 1.579374 0.02435378 0.14417876 0.40827858 -0.15202686 0.8747072 1.4433572 -0.31606612 1.4522842 0.5668568 0.063165754 1.3517995 -0.012134401 -0.60868776 0.7775722 0.4386274 0.5639913 0.30814636 -1.6836545 -0.064754665 1.0263345 -1.226805 -1.2774583 0.11235042 -0.97758144 0.33361214 -0.27706495 0.5169385 1.0599761 0.53981143 0.66555375 0.4800909 0.46441916 -0.30590513 0.41404444 -0.46408653 -0.4442479 0.057079963 -1.1443355 -1.2748529 0.4818528 -0.53390497 -0.9512898 0.63299936 0.47806686 -1.1646168 -0.5872925 0.49723554 0.48081848 0.74882734 1.7141709 0.39768815 0.3254498 0.23211539 -0.9625691 0.4557006 -0.20219254 -0.11838436 -0.027275424 -0.44735703 0.33501554 0.035066023 -1.1173276 0.6147265 0.0020037005 1.3273271 -0.013667479 0.3346818 0.6034308 0.3678338 0.8231767 1.1261402 -0.45976266 0.774022 0.79966044 -0.06617378 -0.42417765 -0.48660347 -0.83332485 -1.006635 0.48824528 1.639756 -1.3122863 -0.7037389 0.3137261 0.46463054 0.8516127 1.5826117 -1.2816942 1.659073 -0.9056845 0.4896597 -0.92134297 -0.043455645 0.6979327 1.345924 -0.10547835	Zinc ferrite is a mixed metal oxide with formula Fe2O4Zn. It is a mixed metal oxide, a zinc coordination entity and an iron coordination entity. It contains an iron(3+).
10176320	-1.3160446 2.1656463 -1.8592707 -1.006285 -1.2457919 -2.835333 -0.38170588 2.2145686 -0.20906496 -0.033727884 1.7576929 -3.9079828 0.9478797 2.6418512 0.13641128 -1.7056963 0.5858115 0.59975827 -6.9231386 2.933568 -3.073757 -3.6875594 -1.6929154 -2.4777594 -1.3583815 0.49683052 -0.50376177 1.8977758 -1.6372342 -3.1461654 -0.31375325 -1.3957288 3.0126677 2.3611052 2.029332 1.980416 0.056540035 1.7740391 0.64351153 1.842721 -0.95398206 0.12463905 -0.43163735 -1.8385394 -3.0357978 -0.14556684 1.2175322 0.48523092 -1.4161952 2.0400286 2.510311 0.5954543 0.60861623 2.3070574 0.98675597 -0.23226042 -0.62450707 -1.7616489 -1.2578957 -1.3426095 -1.808219 -1.3849119 1.8973982 2.65713 -2.8496232 2.3619192 1.1773865 1.8126523 -0.08849 1.1515105 0.7051875 2.2967389 -1.9836632 -0.896429 -1.3800168 -0.22997868 -2.028463 1.996528 1.3498937 4.5031176 -2.1418939 -1.545237 0.90154475 2.0631392 0.66109145 -1.1552494 0.77219117 0.97034734 2.718217 -0.89152443 -0.8812496 -0.10751741 -0.5546171 0.9115186 -1.1555874 1.0315654 0.75567484 -0.2817778 -2.8911853 -0.20614904 0.59875375 -0.2458624 -3.010489 -2.1281574 1.5197375 -1.1395593 1.5856227 -0.76449627 -0.5098559 0.5807952 -0.49120104 -2.3184881 -2.2227616 -0.2370578 1.2070165 -0.80344844 2.3640537 0.78075814 2.3443701 3.4872293 0.15625077 -0.29176664 -3.9793184 -0.61431974 1.6942477 -2.7217627 3.6144717 3.243208 -0.15233418 1.2319174 4.8713465 0.29503506 -3.3934224 2.2936182 5.348517 0.1744385 0.023473218 -0.938247 4.4398675 2.6623733 -0.44969276 0.12912339 0.34120342 3.590515 5.7429833 -3.7097538 -1.7192632 2.4522235 -3.1185453 0.12176966 2.355127 -0.67917794 -5.891634 0.526485 -0.884526 0.69253117 4.532652 1.7697542 1.2343185 -2.588749 -2.264798 0.9727327 -1.7345308 -2.9275014 2.0554435 -4.2113175 5.8927093 2.5883594 -1.2245197 -0.5400026 -1.3133186 1.7076751 2.599912 -1.1546316 -0.03185855 -1.0623161 4.9112244 1.5263076 -2.1372874 -2.7077663 3.0025225 -1.7455821 -3.4170275 -0.86196417 3.2445197 1.0872974 -2.6772642 1.0728989 1.7531022 0.32998022 4.2266355 2.7365472 1.2196333 -1.9388196 -1.6461042 1.0997262 0.8224307 0.21127945 -0.15829024 -1.9291278 -2.1651788 -3.4227855 0.98060185 1.1106968 0.082902595 0.23095673 1.5435922 -1.1802902 2.784651 1.6075746 0.7103352 2.6206267 0.8990123 0.36562675 2.6648324 0.9253584 -2.308139 1.7029333 1.2499325 -0.29810858 -0.41026664 -1.2269293 -2.4529629 1.1404139 -5.2120132 -0.16902849 -0.7045884 -1.3067312 -0.8811961 0.027906552 0.5014671 3.7810817 -0.4203226 -1.1068854 -0.090013 -0.2155118 1.1946492 0.3019404 0.24003541 -0.6665718 1.0071615 -2.861114 -2.150367 -0.06169814 0.74974245 -2.2232795 0.8365747 -0.5751847 -2.228799 0.53550154 2.7626328 2.2416804 -0.05853638 1.5068483 -2.6204932 0.8882224 3.0730298 -4.0229287 0.7291082 -1.3768404 -0.50481087 -2.9457457 -1.448541 1.083077 -1.1080406 -0.46670714 2.257902 0.52594525 1.9802244 -0.2953646 -0.29815853 -0.27443495 0.7851893 3.7815244 4.516122 -0.876391 1.2341784 0.96689165 -1.0490254 -1.9256723 -3.415308 -2.531338 -1.9356546 2.8494956 3.9299405 -2.7618387 0.3384595 0.9934388 3.0466235 -0.13622564 3.4529178 -0.94814086 3.4355266 -2.4434676 0.16166106 -1.9852563 0.9187222 0.36419985 1.4556875 1.889087	3-(5-oxoisoxazolin-4-yl)-L-alanine is a member of the class of isoxazoles that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-4-yl group. It has a role as a plant metabolite. It is a member of isoxazoles, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It is a tautomer of a 3-(5-oxoisoxazolin-4-yl)-L-alanine zwitterion.
16061183	2.89277 7.100147 3.203444 -5.743851 0.24332508 -5.616581 -4.453896 3.4303577 -6.7642264 8.350278 9.8788395 -6.3814254 2.8562365 -0.15761314 2.1064737 -5.4061294 4.0596986 4.283639 -12.632353 3.1146302 -3.164116 -5.138684 -2.9578846 -11.063419 -4.99261 7.572322 3.2516096 11.297142 -4.316996 -7.6365376 0.24785267 -6.013909 -2.5282025 6.254704 13.119738 6.1063995 -1.8913759 11.720149 -1.2030845 5.3241806 -1.1068068 -7.93608 -0.8381737 -1.3734912 -8.913015 2.509515 -0.31567153 2.9784484 -2.251621 7.52195 7.389477 3.6300778 7.958459 5.2581234 4.818408 -6.2282104 -0.21725407 0.9533855 0.3509017 -4.4025908 0.07969876 -8.377987 0.39423436 11.186662 2.6016712 -0.19348855 2.4474552 -0.16555417 4.0061564 -8.342699 2.063722 -1.2774744 -5.430574 3.189569 -0.70975566 1.6388096 -4.2235937 8.787965 2.3822224 1.3394337 -5.7507005 -1.3047338 1.2130985 8.656057 2.6536214 -0.1858961 0.871095 0.8190493 10.372519 -8.444158 2.0731292 4.9227886 7.4439783 -1.0724216 -1.8653668 -2.0570176 0.9866282 0.9605233 2.8147504 2.9956703 4.0201416 2.6832886 -6.6401277 -0.05340976 -5.1136775 5.7760425 0.65817046 0.34691605 4.130261 8.508579 -6.468825 2.181148 -9.670574 -4.345758 1.6566079 -0.105013914 -6.2615848 6.233452 6.1652904 10.652858 13.405242 1.7723303 -0.5584286 0.009764791 8.245549 -19.320503 10.568203 11.829203 -5.0156612 11.427946 10.785465 -6.6281824 -5.549955 5.8668513 10.157449 -2.8757308 4.0500727 0.7997639 13.85401 5.794669 -3.8121765 -0.012224017 3.1923761 6.548256 10.927584 -14.228856 -4.387433 11.859502 -10.33477 0.1722264 1.8755066 -1.1029888 -9.581526 2.6748974 -3.664111 2.5629506 4.7040176 9.1003685 16.2445 -4.773322 -13.927665 3.5281284 -4.221853 -6.4714427 9.5565815 -0.4141318 6.783517 10.8285265 -6.4947376 5.4791884 1.7440856 7.717095 0.44858062 2.2341328 -1.7005566 0.879334 12.805913 5.626977 -8.4213 -6.5601544 -0.06315431 2.595326 -5.6475344 1.3884802 7.3644032 2.8935378 -1.5115465 -2.1673405 3.8888154 5.7358804 2.370427 10.98836 -0.7283215 0.59329754 1.2667334 5.859058 4.693179 4.7222714 5.3931828 2.8340178 -1.8833876 -0.5295214 4.013043 4.3542433 3.3837109 -5.833739 0.42112648 -3.3778276 0.6561636 -0.28679627 -2.7294765 1.3605566 5.099963 -10.423233 2.182755 -1.2854941 -1.6758811 -4.891191 6.186755 -4.769554 -3.2744322 8.696692 -6.07291 5.6971564 -15.367508 2.7467306 -8.447795 0.027166158 -3.926448 4.6668963 3.3069866 0.77633613 -2.593131 -4.84895 1.6482894 0.65154886 11.7018385 -2.225916 -7.829518 -4.8068433 -1.4611955 -2.0940278 1.2624606 -2.7832685 2.3405 4.1055207 -0.04463631 -2.4309232 -4.6542645 10.108647 10.267607 1.3585145 -1.2291647 2.3960145 4.1493917 -3.5853262 9.719827 -6.0789075 -9.29061 -5.6215987 2.3148067 -7.0847096 -3.3615587 -3.372854 3.6992335 0.72253585 7.0809693 -2.4856663 10.080579 -3.2146776 -5.443603 -1.5907269 1.8926866 1.7886305 2.6594448 12.269732 -1.4613192 -1.3493145 7.305331 -3.9721968 -6.455943 4.3271775 -2.5437694 0.31090128 8.974072 4.2631793 -0.40017244 -3.9154866 9.384558 6.8582335 6.215315 0.26628387 7.2882147 0.030874193 4.8392134 -5.4219246 4.2282743 1.4500209 2.5773134 3.6757894	N-[(5Z,8Z,14Z)-11,12-epoxyicosatrienoyl]ethanolamine is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 11,12-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and an 11,12-EET.
7048703	-1.6015375 1.1846466 2.2519922 -10.266652 -0.46267843 -9.9482 -2.111454 4.7112427 -3.3008788 0.10165745 8.550933 -8.862553 -0.009292915 7.4575315 4.5535436 -3.0321302 -0.09326589 0.47980225 -10.744657 7.4618015 -9.249931 -8.817 -6.1917787 -8.205971 2.7498207 2.3813205 0.5370889 5.283022 -1.1400895 -2.2778218 1.6352364 -4.5932226 3.406546 1.0927564 -0.23704527 3.9696143 1.2838656 2.508301 1.6415454 2.9102333 -5.2882595 -4.662443 -2.4840488 -5.34667 4.0471663 0.75826377 8.373296 -4.224614 -2.8261294 7.796012 10.243327 2.1817458 3.4788249 7.7190967 0.36949825 1.9154449 -0.605067 -1.8324571 -5.0242205 -0.36485314 -1.29868 -2.4852004 -1.6861463 0.41178375 -2.267447 3.943761 2.561585 -2.202865 -1.7435019 5.9979825 3.722478 -0.9802255 -5.0408096 -2.0034633 -8.1951685 -3.6283417 -3.8547554 3.9722066 7.3182273 7.512614 -2.7772908 -2.8902712 -1.3215389 -2.4331148 4.2523136 -2.5173717 2.6257403 2.4271624 6.726148 2.6203213 -2.796823 -3.312341 -3.1339254 0.7526017 -0.58870167 4.076048 3.280874 1.7228825 -6.8758173 2.6994882 5.608064 -4.6944113 -8.195945 -4.202516 0.10695997 -1.336572 0.8524581 -2.75123 1.6073653 0.48036492 -2.505504 -3.7873757 -4.1207223 2.798099 6.145175 -3.462425 4.5152645 0.41957062 3.8047569 5.125047 5.798032 -3.1294963 -7.0238175 -0.6553311 6.1393213 -6.16912 5.269932 6.8626127 -2.9462042 -2.1630163 7.9789667 1.0957061 -11.064112 3.9290178 9.967138 7.105613 -1.3582572 -6.83315 7.81936 2.6953928 -4.014929 -1.117985 -0.99013615 5.0421953 12.18915 -11.686437 1.5534348 2.93427 -4.3911405 2.117791 5.9855094 -1.7508135 -13.447887 0.2206164 -2.0381145 1.3522005 10.147913 1.2987924 -3.0772388 -3.3317041 -2.4474726 1.4403559 -3.1132205 -5.4476676 8.181864 -8.438704 11.431777 3.9232714 -2.2330792 -1.2759414 0.43901268 2.3650253 7.486863 -5.345394 2.1967926 -3.4793897 8.046944 -0.0062946957 -7.3198895 -2.1234243 7.8045034 0.29968092 -6.2059784 -1.5054255 3.8348215 -2.9515631 -6.326754 7.8594537 0.4280757 2.3546653 6.606701 1.7635279 -0.24819006 -1.4973394 -9.921799 -2.917482 -0.59323376 -0.83285105 -0.11889121 -2.113188 -2.6467433 -10.713968 3.2804008 2.0464692 -3.2586908 -2.428404 -1.3171251 0.53271 3.1200912 3.6861835 -2.9882097 6.615298 1.552802 6.217324 5.1578617 -0.057482556 -6.744057 4.9081087 0.29975438 -0.62951577 4.8490124 -3.0913107 -8.014108 1.8299327 -8.946071 -2.5133054 8.1404705 -3.061834 0.8483531 -2.462092 2.0234623 11.320184 -0.43916553 -4.369102 0.96517164 -1.3812729 -0.91751313 0.53249836 -0.07630594 2.5746992 3.3431563 -3.8164065 -4.2777467 -2.3605597 6.022106 -2.180663 2.3063085 1.2714323 -6.541943 3.5334785 0.2956634 9.24593 5.9794035 2.1751964 -8.863267 -2.1117911 3.9627378 -10.353964 8.883926 -4.317608 -1.8740993 -5.7650204 2.5718207 0.7301874 -4.1058507 1.7474315 3.3959877 3.1304789 5.795881 2.7221444 4.8559494 -1.274842 1.4551173 10.290604 12.820672 -4.9851046 3.9441617 3.7953408 -1.0798758 -0.63116723 -8.021227 -6.5539484 -11.489446 4.8536267 9.235492 -3.4913847 4.700733 1.8876752 6.218375 -0.46637523 7.1938972 -0.12990522 6.54426 -5.3578234 1.1025374 -5.6421566 0.35405177 0.9010827 6.3991385 4.395932	3,3',5-triiodo-L-thyronine zwitterion is the amino acid zwitterion formed from 3,3',5-triiodo-L-thyronine by tranfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 3,3',5-triiodo-L-thyronine.
124202398	6.418684 10.927922 1.1934108 -7.215668 -3.3543115 -8.137421 -7.9451065 2.7951467 -10.566433 7.0131326 12.562052 -7.251317 4.682725 3.903601 1.9812386 -5.344725 5.656041 4.0032144 -14.021879 5.0470376 -3.8198168 -5.1636934 -1.6228313 -9.096118 -7.0807266 4.679384 6.610593 11.951104 -5.6381116 -7.1870203 -1.1002709 -5.6724033 -5.0835104 5.237851 14.91647 7.586347 0.98269266 5.7265835 -0.39698228 5.1463995 1.6898843 -7.029067 -0.6081434 0.6461476 -7.6340895 4.425687 -0.9387443 1.0970412 -3.5766804 2.1674712 8.536324 6.122101 5.448592 5.996254 0.6471945 -3.630176 -1.743633 1.5476028 1.1766796 -5.002728 1.329413 -8.53542 -0.54658216 9.396653 2.1786354 0.9008207 3.9906578 -0.1834239 4.262631 -9.896922 6.785905 -0.27373022 -6.545279 -0.26321715 -3.1101758 3.1299193 -5.8820972 7.2084064 3.3680835 4.7266836 -4.4515657 0.5809446 2.2431588 10.406454 2.0054512 -3.196883 -3.7455807 -1.0271788 9.448139 -4.979294 3.001111 2.1159525 6.111079 -2.268446 -2.0614748 2.777321 -1.9617217 0.6951942 -2.1846807 2.493702 5.1774545 -0.5264053 -6.2538447 -3.6361613 -5.2577767 5.6506505 -3.7035928 2.8291707 3.469312 5.3664565 -5.672552 -1.8779054 -11.349563 -5.162285 -0.51066697 0.68547124 -7.9877033 7.972059 6.104738 9.75585 13.236632 -0.8740822 3.450198 2.346673 8.32353 -16.024832 9.314356 11.889466 -5.5218105 6.8983154 9.6255 -4.8460255 -4.637515 2.217214 7.9198117 -6.6835046 2.0458763 -0.8970203 12.057529 2.8439226 -1.3185939 0.4702041 3.361017 6.0185328 8.339643 -14.149849 -3.1753242 7.2394943 -5.0294666 -1.7387384 -2.514726 -2.5472448 -10.455389 3.1114318 0.5817459 -2.2219534 -1.201165 8.497916 12.209107 -2.0906558 -10.099148 8.053811 1.3468745 -5.3082542 8.982775 -0.0077531543 3.50173 9.290522 -2.550317 4.5277796 -2.8163366 10.166485 -1.5226588 3.0790334 -2.8649201 3.5597577 11.580751 4.020978 -4.696459 -6.424576 2.9770567 2.1538477 -8.822418 -0.73874366 6.079551 2.5841603 -5.878899 -2.034402 3.890572 7.125039 3.8994055 11.206729 1.5808754 -3.486158 4.125 6.5573044 7.908798 2.4757342 5.9248915 1.4810114 2.6678975 2.371881 1.2321947 -0.56545687 3.298691 -4.027597 1.5817577 -6.266635 5.7458177 -2.4858177 -0.8367086 2.8574677 7.166713 -6.9320087 4.5229506 -3.8425493 1.4555886 -7.949626 4.475047 -3.6212773 -2.463744 7.7896943 -4.5181823 3.7804568 -14.174543 4.236148 -7.781425 0.001679793 -3.7742412 6.1736665 3.9242406 2.41262 1.2922903 -4.408284 5.284523 -3.4287708 6.053994 -4.918457 -7.0501566 -9.187368 -3.725452 -1.402804 1.9352782 -5.5480328 1.9031827 6.126793 -4.8623877 0.4598984 -4.8734207 9.130406 8.385054 3.1226494 0.11695497 2.8696904 2.4826403 -6.547453 9.912298 -0.05330348 -8.6172495 -5.0451355 6.4436727 -5.251006 -3.4477258 -4.166813 2.074059 5.0202684 9.786915 -2.1597838 8.663122 -2.0724573 -3.1376302 -2.1235418 0.2047404 1.7205838 0.31291986 10.826801 1.2279233 3.8221622 6.228749 -4.3123803 -8.143056 7.2312007 -4.082534 4.345008 8.072044 6.380043 0.62429285 -2.4410229 7.333688 6.464194 6.3674135 2.961154 4.521891 -2.476384 0.75031406 -1.5641725 -0.242925 2.3885598 2.7819557 1.4624726	(18S)-resolvin E2(1-) is an icosanoid anion that is the conjugate base of (18S)-resolvin E2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (18S)-resolvin E2.
25105081	0.15927055 11.575415 5.1162558 -12.330204 4.0128326 -19.4366 -6.7676706 8.176758 -4.138949 5.8720407 9.526656 -17.287033 -2.7702124 3.7622042 1.4809389 -6.6509256 -0.562204 3.283196 -26.465221 6.4837685 -13.667906 -13.511185 -4.7245173 -23.258553 -7.669964 12.223253 2.2293282 15.206232 -8.464073 -12.145676 3.0737789 -8.085434 1.2711545 13.24586 15.510795 10.452651 -8.527543 22.927202 -3.4120622 10.006133 -9.964853 -9.893184 -0.9929317 -4.4760284 -14.366074 -2.7105758 -0.66946256 6.256898 -1.8969743 20.295929 15.01946 4.473047 12.636458 8.0566635 12.749244 -8.353364 1.1856819 1.225231 -2.6009235 -5.1660194 -2.5555909 -18.336706 3.3059995 19.468815 5.452596 0.30438325 0.99745375 -1.0443094 1.9123452 -3.8740246 -0.17295119 1.7863076 -9.970328 11.077367 -4.7833886 -2.8752735 -10.627613 14.436113 2.3874762 6.7537637 -12.9502735 -8.754755 -0.38178164 9.318444 5.634326 -3.5343676 10.130126 5.151205 22.991163 -9.163144 1.9824909 4.1476364 6.7631145 -0.23938473 3.5063088 -1.4620256 5.265923 2.070651 3.061799 9.234332 10.438766 5.3816776 -14.553533 -3.9887562 -4.094518 7.823668 0.9975822 2.053541 5.5361247 14.267617 -10.789094 5.5844884 -11.386442 -4.318286 11.888723 -8.070598 -2.4215887 8.036234 12.620072 17.28235 19.228512 7.374318 -18.414265 -2.3081653 10.781946 -29.022125 17.492521 21.205252 -4.638045 11.2216835 16.90585 -4.465977 -12.584867 12.881062 20.942497 -0.94537795 5.4970093 0.5748696 25.78055 4.546519 -13.975327 1.2374834 3.2595248 9.905837 28.79554 -26.145718 -9.966427 20.568645 -18.492245 4.780727 13.24601 -0.9273648 -17.593235 6.990422 -8.101941 8.513637 17.336142 17.996994 28.312563 -6.3151984 -21.756329 2.77052 -11.910633 -12.490308 16.1832 0.11822517 25.337812 15.188025 -10.697542 9.149476 8.745174 17.236956 3.8845205 -2.2176867 -4.0056615 -2.5215025 26.775126 13.772879 -22.186523 -20.843805 0.46755147 2.2158418 -14.022474 2.6485 12.810918 4.3967805 -2.7124035 -1.9858216 8.558709 12.429604 9.652612 17.37773 -3.4759147 -0.537721 -2.075019 4.7170844 1.969765 10.279139 7.7706656 1.1478548 -8.299269 -4.5668745 8.073647 11.003514 5.6354637 -10.751723 -1.8018178 1.3647115 3.1115193 5.2552004 -3.358232 -0.54078496 3.955402 -12.138997 -1.3796471 5.269265 -13.111002 0.7375008 14.198919 -10.003954 -3.644761 2.4010572 -9.10622 9.319531 -27.9166 -1.2787681 -7.6975355 1.4674922 -8.029727 11.228575 0.37456545 7.246469 -7.030298 -6.4356675 0.1747931 -0.43344107 18.223488 1.7282504 -11.299495 -0.7246504 -1.981619 -7.446595 3.592481 -5.137928 10.940596 4.7688985 4.309464 -7.760731 -7.6547203 10.503402 9.674182 3.2842126 -1.2905443 6.501384 2.7188857 -1.1564991 9.480509 -18.074867 -11.884359 -5.584251 -0.773311 -11.8576565 -1.9279376 -3.8840406 5.6889462 -2.5795574 3.520928 -5.4136543 15.169932 -4.5452795 -5.478318 -5.5834274 0.36807483 5.595575 14.715743 19.638893 -4.9324856 -6.7328377 12.796817 -1.7636837 -8.946598 -6.5264187 -5.451675 0.7642857 20.477327 0.41048962 0.8199016 -1.9249613 17.140316 8.5888195 14.009827 1.5565442 20.663939 -4.168111 6.694005 -18.165104 5.445486 -1.9184643 10.656572 11.687453	1-O-(alpha-D-galactopyranosyl)-N-[11-(4-methoxyphenyl)undecanoyl]phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-methoxyphenyl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
134692035	2.6513393 2.9244957 -1.7904346 -2.1610353 -5.2334447 -4.148643 -3.6289423 -2.143404 2.8885238 6.3622456 4.039932 -4.291354 -3.2447498 11.039329 2.2003245 2.4635963 8.30134 -3.4627748 -9.638686 5.298002 -5.0628967 -10.442037 -7.511455 0.23825528 -6.6031947 1.9704841 -0.21445403 10.994868 0.5351735 -5.499411 2.463591 -0.84749585 -2.7124004 5.5650206 11.08599 -0.66282547 -2.4992883 4.798771 -6.4137807 -1.3410689 -5.3108206 3.9765506 8.8479595 -2.3761156 -1.3864129 -3.075257 1.894614 -0.19201656 -1.1549888 6.3997765 5.8098755 -6.3361497 4.461613 -1.2088871 2.6640499 6.16587 -0.94781107 7.0892744 -2.355516 -0.2804769 5.395834 -5.2143626 -1.9645425 12.785751 -4.213376 -3.6502764 3.0240133 5.0541043 0.09744459 -4.2144437 -5.2304444 3.3593953 -7.624463 -1.4526668 3.9295652 -3.2070763 -2.6895225 8.535403 3.4277704 5.266596 -3.3215244 -0.46027216 0.06404387 6.554737 1.9972019 -5.8451185 4.2408695 -4.7955804 10.055816 -3.9687877 1.9207851 -1.1083176 -2.5432081 0.9772937 -2.4905317 6.2024074 -0.26063395 3.3543146 -3.9967077 -3.1659133 2.194392 -8.141671 -6.1882963 0.65330917 6.7676215 3.6768339 -5.2285113 -5.92852 -4.5708113 6.4114976 -6.474357 0.721467 1.9592586 -1.890635 7.8511944 -5.23216 1.140155 0.9274126 4.851675 6.036414 1.2535778 3.1592696 -3.6735811 -0.25322628 6.940298 -10.340433 8.234583 3.0795004 -4.3436522 6.5630484 3.1364286 1.3686166 -10.685322 2.959177 9.211033 2.8653243 3.5100904 2.337082 7.804324 7.091868 -5.0357847 0.4389148 -1.8167689 1.6662492 1.5434525 -4.8383393 -6.001863 4.6441603 -5.1283765 0.15937145 -3.364434 -1.3153275 -8.435204 2.9100013 3.3943925 -2.3992882 5.3577485 3.9188771 5.0858965 -4.9004574 -4.877663 0.69228965 -4.5840044 -2.2805116 -7.8007402 -0.2769717 8.816759 3.4826605 -6.2803316 -3.2629707 1.4741452 6.094139 0.7256501 1.0561979 -3.6054583 -2.7121296 1.1448941 7.268948 -2.3460636 1.4637388 -3.3691065 3.6984267 -6.0304995 0.2703366 3.8026068 -2.063246 -3.7816467 1.5706145 1.3374226 1.2771354 5.9256725 5.133124 2.6149626 -4.736827 4.509021 0.6608775 5.126386 0.058651015 2.111984 3.521263 3.9495642 1.4358883 4.4770575 7.1140556 4.112841 3.6372929 3.8099523 -1.5826629 2.3061516 4.6564856 2.4246087 -1.4831092 -5.413701 -4.045632 1.1330574 3.350286 1.8417698 -0.815977 -1.0451019 0.32728958 2.0099764 -5.565222 -1.9657313 0.70428675 -1.426392 -6.271487 -3.3154173 1.8142645 1.261895 4.0050583 1.609325 0.5587486 3.3917403 -2.3293827 2.1780615 1.699366 2.2156844 0.00331348 -2.158063 -8.062531 -4.725112 0.88710475 -1.7931896 2.6051629 -2.8165207 -1.5863628 -1.5248705 2.93018 -1.7200657 -6.3893285 2.4283242 0.7372694 -1.9938817 3.0336823 1.2314178 5.187909 3.406259 -2.8963237 0.9824968 2.802228 -7.057433 1.5865058 -5.6791925 0.053913906 -3.7385423 -2.1918685 2.8274138 -1.4605182 3.9732425 -1.2277588 0.589564 -2.5644367 -3.9752138 4.902356 6.0816317 -2.0253437 0.12008399 1.0289934 -1.4873064 -4.709837 -8.34495 -2.9647002 -0.78182125 3.251975 0.5867602 -6.351101 -8.663741 -0.8164604 7.302495 3.2952034 1.8918012 -3.2475405 12.103497 -0.22949548 -4.8822417 -11.090825 0.78754646 -2.4362512 1.0338334 5.0611057	Cyclooctat-9-en-5,7-diol is a carbotricyclic compound that is cyclooctatin in which the hydroxymethyl substituent has been reduced to the corresponding methyl group. It is the biosynthetic precursor of cyclooctatin. It is a diterpenoid, a carbotricyclic compound, a secondary alcohol and a tertiary alcohol. It derives from a cyclooctatin.
91825626	0.44056684 2.5348623 1.6856016 -6.728765 1.62024 -5.755411 -2.2066722 7.4222026 -3.7235246 3.5879304 5.593416 -9.98418 0.6859953 1.1722023 0.87742734 -4.67071 0.5891532 4.3476214 -10.456825 1.0257733 -6.2608476 -6.915709 -0.91161454 -12.93364 -0.19724791 6.975913 0.4843483 8.87955 -6.008212 -5.7113776 -0.36198074 -5.2314906 1.8548393 5.5031366 4.1899776 6.032975 -3.6904826 12.74498 -2.3597355 5.913183 -3.2102988 -7.081972 0.60545516 -3.7799554 -7.313372 -0.23980996 1.0306423 1.5380213 -0.26377192 8.415587 7.042401 2.854001 5.9207783 5.935379 2.6749852 -4.4976835 -1.3133214 -3.6814847 0.48721814 -1.9810041 -3.580575 -9.2315855 0.28793567 8.537754 4.1745987 -0.7149484 -0.10360064 0.32412812 2.1910071 -0.15000604 1.4264187 -1.482895 -2.5703418 5.517566 -3.1421852 -2.1772444 -3.0960565 8.599977 3.5603209 3.2218516 -4.501435 -4.593907 1.0538672 4.078074 2.7190084 0.007926598 2.9264154 2.6771433 12.144915 -5.8949685 0.894199 3.473025 4.282758 -0.96641624 0.7366774 -1.6456223 1.7731706 0.3517839 1.2208501 5.7633634 2.9960136 0.7992843 -7.151108 -1.947367 -5.0545444 4.4848886 1.854441 -0.349478 5.2175083 6.1239686 -5.8421903 4.2831745 -6.8887253 -0.9174293 3.5633993 -2.526105 0.11135502 1.2401487 4.787404 11.173513 10.926866 3.189867 -8.339915 -2.4913077 5.1502867 -13.252171 6.980526 10.013428 -0.23224926 5.3182135 10.265687 -5.5629096 -5.6137033 3.4027581 9.616268 0.5275601 3.5506265 1.1877092 12.339558 2.9845476 -6.8445487 1.0910543 -0.38757074 6.7796597 12.372447 -13.912907 -4.716796 8.629344 -9.010232 1.2462987 6.8711376 -1.1355177 -9.854574 2.4145477 -6.2992067 4.637211 7.6689672 8.088519 11.549252 -3.545143 -8.813149 1.6325104 -5.3229036 -7.8322434 9.1329565 -0.43589607 8.48605 8.619137 -4.3251624 4.2153587 3.224514 7.137021 2.4744482 -0.49729204 -1.4181424 -1.6146668 12.556915 4.242613 -10.87357 -8.403404 3.279379 -0.2120096 -7.865491 -0.055204757 6.928187 3.5281641 -3.86936 2.218689 3.3852317 7.450865 5.0059195 9.320728 -2.1992638 0.7195037 -3.948377 1.2245724 1.7588149 5.1180825 2.5428352 -0.13805965 -6.772039 -4.4266763 4.195328 4.7519007 0.52895993 -7.1709948 0.048536204 -0.75723505 1.58097 1.7295241 -3.0904593 1.5715417 4.676463 -7.7706804 1.4570988 -1.2604723 -7.058482 0.46647525 5.8450904 -4.841609 -2.4081776 2.264412 -6.8528023 2.8400266 -16.084688 1.4298292 -0.58278435 -0.41620517 -4.915965 2.4461572 1.744365 5.128612 -2.9738832 -4.251778 -1.9012018 -0.09370503 8.22498 1.786249 -2.7918715 -0.0135044865 0.33494103 -5.300054 -1.0921408 -1.7250434 3.881169 1.8279178 3.5971913 -1.7709752 -4.586617 5.764594 6.4552836 1.8378472 -0.16031647 1.6509553 -1.2017015 -2.7492785 6.382174 -7.941737 -5.9770765 -7.101597 1.0471542 -7.9723754 -1.5975158 -0.039626643 1.072149 -0.48408806 0.44247654 -5.3852963 5.6201315 -0.56105614 -3.5802948 -3.4726245 1.9684975 6.760892 4.9581623 7.825583 -1.7928191 -2.0455983 4.712015 -4.069688 -7.9985948 -2.840655 -4.05545 -0.52975845 9.090837 0.5148853 2.224922 -0.4214592 9.085932 5.401338 6.652395 2.266787 6.2593575 -0.38015535 3.8137717 -7.38022 6.539512 -1.5181305 4.312666 5.894516	4-hydroxy-6-(16-hydroxy-2-oxohexadecyl)pyran-2-one is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 16-hydroxy-2-oxohexadecyl group. It is a 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one and a primary alcohol.
54675871	-0.97388464 3.3111458 -2.1580215 -1.4772403 -0.07898922 -4.96142 -3.3282502 2.4916914 -0.48707086 1.348185 1.8176303 -4.067006 -0.27238244 1.9383491 1.5696716 -1.0458817 1.417414 -0.40143526 -5.533572 1.8986037 -2.1104906 -2.7842307 -0.2777053 -3.598404 0.2760574 -0.70865136 -0.6423214 2.3451397 -1.3590305 -3.3371992 -0.9692888 -0.8819912 2.211931 2.4029713 0.7878138 3.75505 0.08285571 1.5271852 0.7161994 1.4636775 -1.9421767 1.4061737 0.14396696 -2.3529465 -1.2457553 0.7225301 2.9068882 -0.9340213 -1.314841 1.516088 3.244003 -0.28788865 1.0555501 2.455816 -0.68312997 -0.7955438 -1.92105 -3.1473954 -1.8943702 -0.89483494 -0.0011966005 -0.67501605 -0.3447457 -0.48865163 -2.0649955 2.0799124 1.1066487 2.1579895 -1.714831 2.1694086 1.9556556 0.88425946 -2.239162 -0.84196305 -1.6977988 -1.4018519 -2.779271 2.318685 4.3036375 4.15005 0.5579733 -3.4836278 -0.36092913 0.6785808 -0.3474723 -1.1451312 -0.7521874 0.6828572 2.6777146 -0.814709 -0.85744935 -2.4181888 -0.2951105 0.552658 -0.1649102 0.81882894 1.3058298 -1.6711856 -3.7539656 -0.08212288 -0.4693948 -2.4320455 -3.4668741 -1.4206791 1.8388201 -0.5863283 0.3113568 -1.2969661 1.1834623 -0.4384184 -1.4376614 -1.1380655 -1.7970874 -1.176119 4.3257246 -1.1211362 1.9064847 0.5881542 1.4366441 3.5984263 1.7544346 -1.4724892 -3.4243765 -1.2038696 2.9055376 -1.688943 3.0174844 3.1597886 -0.64479315 0.21071449 2.7765281 1.0740373 -4.1423078 1.5693381 3.8839157 2.2173703 -0.7221413 -2.894447 2.8645196 3.1102977 -0.26073048 -1.1331885 -1.5150774 1.7476465 5.3184166 -3.6653585 -1.5164229 2.1876001 -2.5510821 0.7369387 4.423611 -2.3414893 -6.2726817 0.2312458 -0.5557807 0.55946857 3.9301589 -0.10411979 0.3040899 -3.0117953 -1.0090811 -1.0008777 -1.5691676 -0.7643318 3.602531 -3.2967224 5.845901 2.005409 -2.186543 -1.7087258 0.037195064 -0.7924479 4.221154 -1.3763765 1.7648209 -0.6690334 3.2019413 1.0564508 -0.8559427 -0.35946423 3.12947 -2.0566745 -3.5765333 -2.032717 1.4610294 -0.035344526 -3.2521455 1.0161598 0.4385247 0.15167284 3.4653027 -0.3754003 0.48880583 0.41794503 -4.4049273 -0.5807111 1.7464298 -1.0745988 -0.7186557 -1.5306599 -1.5332897 -4.295965 0.3955841 2.4132457 -0.08124405 0.39757165 2.0781436 -1.823207 4.1063476 2.0706286 -1.474755 4.3128414 0.62152433 1.0305928 3.52499 -0.27223486 -1.1338803 1.4546198 0.93739504 -1.8448267 0.4129153 -3.5931878 -4.1212754 0.50814223 -4.0800977 -0.05841782 2.574794 -1.4552453 0.5617591 -2.405302 0.9425118 5.1286087 -0.13124172 -0.21617022 -1.0998864 -0.022849917 -0.7058125 -0.74337995 1.3181186 -0.4879235 0.42495713 -2.5981293 -2.0539198 1.3880283 -0.23380212 -3.006436 2.144819 0.8758166 -1.0943806 1.4462969 2.0284529 1.9328794 1.212899 0.29306173 -2.0120833 0.18438229 1.9734077 -3.2393749 1.6163951 -3.3276787 0.047091022 -2.336002 -2.0508547 1.6454103 -2.623776 -0.68151337 0.1981768 1.4017497 0.2479749 1.6424252 1.7470605 0.900819 1.9208258 5.012543 4.6401 -1.4812632 2.3190732 1.5274398 -0.48386568 -0.19631982 -2.8373137 -3.0935853 -0.76787114 2.3320866 1.8283687 -3.0520346 2.257587 -0.15505996 1.3682485 -0.5453997 2.4600027 -0.3477474 2.7243454 -1.8643106 1.0463929 -2.8025515 1.3768255 0.62092805 1.090668 2.0930007	3-hydroxyanthranilate is a hydroxybenzoate that is the conjugate base of 3-hydroxyanthranilic acid. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a hydroxybenzoate, an aminobenzoate and an aromatic amino-acid anion. It derives from an anthranilate. It is a conjugate base of a 3-hydroxyanthranilic acid. It is a tautomer of a 2,3-dihydro-3-oxoanthranilate.
146170784	-5.919393 17.942095 8.501778 -4.006681 -1.0834625 -42.710293 2.6561196 -0.40631822 22.449345 9.890757 1.7754354 -11.251721 -20.081646 10.976681 8.432631 -3.804839 12.129892 -17.26737 -51.113266 25.555637 -13.665067 -35.19639 -25.564499 -13.284683 -17.377897 6.1715226 7.599903 15.571201 2.0785737 -15.207998 6.6276464 -8.342795 4.4059687 20.78988 35.25059 2.9087074 -12.307756 24.343891 2.2532144 1.2087789 -23.54833 9.454829 -1.051958 1.0493282 -9.183681 -0.11349516 -2.803985 17.26207 -5.8313594 44.16463 17.30209 -6.3842654 21.126087 5.6536393 29.342268 1.7569027 -4.6804047 23.597324 -7.5196457 -7.643444 10.568919 -17.063976 5.7565966 17.295208 -14.391167 -1.1555595 13.087034 7.200032 -1.0382777 -13.707706 1.5180044 11.320121 -24.62265 7.792637 -1.2563704 -12.170876 -34.66538 24.544321 0.35925034 8.104543 -22.762665 -16.832956 -10.826785 8.256446 14.134421 -8.27464 18.748365 7.993454 21.910627 -5.710841 -2.0920289 -0.8516674 -1.7353753 9.260176 -4.899647 -5.379946 17.511566 4.2527647 -2.8681328 -6.995738 22.54462 -1.6356615 -29.617659 -4.5917544 17.777884 6.7457666 -5.5379486 3.96584 2.9242654 14.683567 -16.554838 10.179623 4.574893 -3.9901233 33.08866 -20.687988 -10.340705 12.875315 22.255995 18.300423 18.081547 9.089473 -26.873863 -7.268265 15.911853 -40.791138 34.365387 21.548588 -25.351803 18.51746 1.9073726 10.840193 -30.745447 36.472843 46.684334 7.111211 8.391074 -5.9167967 40.4248 28.667582 -18.089241 -1.1205575 7.0302253 12.405928 47.418682 -23.369179 -17.585157 37.44089 -26.736935 4.911063 15.657911 11.681114 -22.545649 9.150908 2.2867734 13.250662 41.7076 24.679115 43.30561 -10.212925 -39.976807 -1.0457335 -20.920883 -2.6519234 11.73006 -6.8902745 60.20109 15.597863 -25.017107 2.207956 16.730572 23.850653 19.638786 -7.4785314 -8.260472 0.72097063 35.71417 31.880987 -10.672976 -8.388839 -21.182945 2.4018807 -23.246408 3.5296292 5.661148 -3.863137 5.0708437 -14.433716 10.555944 -0.016218368 17.964724 14.1155815 6.5793524 11.05248 2.1175635 16.683323 7.846521 4.3230896 6.81212 3.9815733 -0.29973263 -1.4766002 13.351802 29.17387 12.579597 -3.5887969 -2.6467593 -0.11344102 -0.55463064 17.03189 6.4854765 -5.8083262 -15.480455 -8.607683 -7.958305 18.30971 -7.6794863 -1.6429987 12.829706 -10.65688 -3.214414 0.89151764 -3.5183372 23.075842 -15.682261 -19.31174 -21.17673 10.805813 5.633562 13.891374 0.7841865 7.042062 3.0070388 1.2251575 -1.5631114 2.164681 22.958986 0.007616326 -31.898197 -16.3435 -3.6059563 -1.2190558 -0.5275567 -5.7207446 19.856562 2.357368 1.3742311 -13.714249 -7.2635956 -2.300043 11.308774 7.4238524 -12.235901 13.09327 12.321847 14.830997 2.6390128 -31.644102 -12.312601 7.2498574 -13.55259 -16.054161 5.560642 -3.1159842 6.612485 -9.333124 16.334673 11.731125 23.372908 -8.435694 2.2312229 3.4730372 0.5804455 2.7040467 34.436363 31.292545 -5.4892125 -15.68376 13.446079 13.607878 -0.404599 -4.5032587 5.2238226 0.5145735 23.46264 -19.480783 -12.793383 -5.486883 26.147598 5.5504537 15.236257 -16.314186 40.628952 -6.412775 8.195209 -36.874012 -6.81676 -8.366818 19.47379 11.522698	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-GalpO[CH2]2NH2 is a pentasaccharide derivative consisting of beta-D-galactose at the reducing end linked glycosidically to a 2-aminoethyl group, while having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl moiety at the 3-position. It is a glycoside and a pentasaccharide derivative. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp.
12010496	0.015888609 11.658413 -8.214162 -6.617454 -6.8195863 -8.792313 -10.007419 6.7247233 1.6060162 3.9101815 3.7665012 -16.445356 6.2818537 27.322891 7.4727597 -8.829642 14.673999 -0.8213656 -18.380686 10.157011 -7.5648875 -11.970651 -1.8258237 -16.290136 -7.4057155 0.07472038 0.39141756 17.26494 -10.049816 -8.92852 -6.1593256 1.6449896 7.672523 14.572232 6.5116715 13.617376 0.107453436 12.211941 -0.5376033 5.2113223 -0.39428076 2.6750135 2.980766 -13.519001 -3.9202628 -3.6956964 9.960939 -5.663796 1.8078743 9.151936 11.336814 -3.4025183 7.6798067 15.242551 3.6832309 2.6419306 -3.6755135 -7.9759574 -4.4502645 0.16351604 0.30791917 -7.850399 -5.838687 11.342148 -6.8527184 -0.6001115 -1.0462908 11.737078 1.0517623 0.018360078 8.675817 6.314074 -14.087092 -6.822888 -4.8616962 -6.285996 -12.907594 14.88617 16.593624 19.039911 1.9090039 -10.942256 4.902897 7.8866305 0.08316405 -1.9152535 -2.8122628 1.336332 10.095369 -9.352234 -10.107488 -0.5784546 3.7392008 1.7681894 0.39351863 4.582313 2.011009 0.44470644 -9.488124 1.7891521 -0.4128123 -18.598454 -17.270145 -7.195652 4.5479074 1.7423645 2.0456228 -9.255873 1.0006387 3.7067027 -4.6296945 -1.9639583 -13.609643 -6.9369655 9.073154 -9.046576 8.849356 -1.2231143 5.809294 17.970884 12.292149 -2.3373332 -12.985329 -7.7178197 13.874135 -16.176643 18.430641 4.272703 -4.867853 7.045701 13.031996 -4.470943 -18.793102 -0.6647705 23.059422 7.4728446 -1.7177632 -1.7791445 21.178001 18.48887 -13.237472 -5.573054 -7.4173226 10.961639 15.991491 -17.575396 -7.48959 4.489428 -15.117295 7.0770874 8.298035 -4.6247005 -34.76932 3.266317 -1.0281961 -1.550063 13.223167 10.17685 9.12284 -15.983021 -8.878581 6.047635 -4.8672905 -10.007967 7.4316325 -7.4472833 14.699189 9.787011 -2.6241627 -0.68667614 -3.1951482 0.31355068 10.494118 -2.2154665 2.4314976 -4.953532 12.022346 6.9759655 -0.33634803 2.8760943 12.444352 -5.488499 -10.726272 -6.2815976 13.228563 -7.765806 -21.472631 10.060979 5.0127616 2.8521283 22.187641 6.7305164 -0.93685114 -4.74842 -7.195295 -0.30696458 8.520049 -6.091377 2.621415 -5.2084 -4.622663 -11.510305 5.9244905 9.729102 -7.8737216 2.4864147 3.1660197 -5.4782667 15.580711 6.53549 -0.75919807 19.20409 5.097379 -1.7181294 15.641499 -0.6401751 -3.5155635 2.6329825 4.0905714 -3.844796 -0.25191456 -12.639746 -14.595669 2.94242 -20.02353 -2.4032183 10.595503 -6.663551 4.470355 -8.647239 3.00022 13.290669 4.7346725 -16.312855 1.1363772 1.7754465 9.196965 -0.7116915 3.7956555 -1.5789907 4.2669835 -8.415322 -8.7990675 -0.8037852 -1.9803582 -10.09012 7.7660584 4.390754 -4.4152594 -0.5597687 10.296483 6.6160364 -0.24035865 1.0026115 -4.28416 2.117015 14.955218 -10.289345 2.7576714 -14.6554785 0.57093376 -11.248857 -14.406257 5.780421 -17.104141 6.852751 3.7700148 -1.9772198 0.49630138 1.3687466 -1.5228219 4.1793656 9.407411 19.30231 11.398811 -6.9012666 6.69567 9.374951 -1.3210003 -8.482095 -17.918575 -7.89928 -4.328944 6.5832605 6.6832824 -8.9934845 0.6270901 -0.11049303 13.62054 -5.9619884 5.9274554 0.93979305 17.053434 -5.8578835 0.5193461 -10.712403 4.941734 1.7430673 4.2806816 9.856178	(2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid is 2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2R,2(1)S-enantiomer). It is a tetracarboxylic acid and a beta-substituted porphyrin. It is an enantiomer of a (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid.
3292996	-1.207859 3.1319566 -0.07691833 -1.260255 0.63063323 -4.7302313 -3.584254 2.4482732 -2.4932172 1.2851985 1.5702037 -2.1882071 1.5722003 3.4790626 1.8673855 -2.4227765 1.917856 1.8318791 -4.6566133 2.9661098 -3.773755 -1.9587208 -0.78327614 -4.5361447 -0.17505449 0.22548294 0.3551505 4.391776 -2.1507452 -3.0574908 -3.4245312 -2.463265 2.0868316 1.4376662 0.7935203 2.3955386 1.7429287 3.4563482 -1.0826627 2.9359467 -1.3831031 -0.09752065 1.9401112 -1.7976198 -2.6416051 -0.7500491 3.653183 -0.7125673 -1.0274038 1.4191916 3.7969189 0.6956066 2.943772 2.721785 -0.95304364 -2.0689592 -0.8077399 -4.402042 -3.221782 -0.30080718 -1.3020961 0.020452634 -0.27737182 0.87225837 -0.9239713 1.8772174 -1.9642502 -0.3142903 0.8131492 -0.03203261 0.2922751 3.2794828 -1.9035003 -0.93306464 -1.898299 -0.8096509 -2.7704687 1.9950567 2.210195 5.090079 1.5172136 -2.000389 0.49080622 0.5224928 -2.027376 0.046384104 1.8130519 -0.13697213 1.9554887 -0.26614258 -1.0593758 -0.052243143 -0.50033456 0.7632907 -0.32247278 0.8438615 -0.6487715 0.058108054 -4.742539 -0.8239418 -1.6112368 -1.4268062 -3.690746 -2.8652894 1.0543103 0.026928622 2.1550303 -4.356289 0.91738623 1.369049 -0.03751324 -3.677932 -3.978984 -0.7213572 4.015225 -3.0466516 4.8289595 0.27536234 1.0743176 4.649711 2.6906948 -1.2030694 -4.111406 -0.47675037 4.233498 -4.5587792 2.4701195 3.376193 1.6189618 2.0709865 5.7912865 -1.3385223 -4.7830477 1.1748464 4.8121843 2.1232233 -1.1540184 -4.563628 3.2758696 4.659933 -2.7481322 0.2305793 0.30047873 4.170212 6.703083 -4.644976 -0.16729634 0.85760355 -4.4072537 2.813049 4.711292 -1.2660652 -8.965981 -0.19686492 -1.0013359 -0.40225136 3.7352202 0.13394143 2.430164 -4.801144 -2.6330714 1.7782283 -1.5800284 -4.3973455 3.2232506 -4.1288586 3.9894943 2.2926922 -1.8229942 -0.39026088 -1.6361306 -0.13961694 3.3104153 -0.65088594 2.371459 -2.5453637 2.3705118 0.63069755 -2.3523228 -2.7789843 7.554321 -0.8935603 -2.4733818 -0.4473238 4.144586 -1.0819772 -5.013006 2.9368083 -1.0544819 1.0735087 6.8733997 1.1632426 -0.9044689 -1.2734236 -4.8931737 0.3144016 2.9262853 0.6736226 -1.0604855 -2.0361662 -0.8899636 -6.52599 2.6280317 1.7602181 -0.9303702 0.30659974 1.3463928 -0.0818516 4.388085 2.8878088 -1.4454463 4.887662 0.8965948 -1.0915817 4.6324916 -0.72359675 -3.5709603 0.40675676 -0.29767868 -1.9250116 0.90789187 -3.1103892 -3.7501342 -0.8760114 -6.5373044 0.1892958 2.8372836 -1.3392236 0.46935672 -2.23472 0.108160816 3.490034 0.50227123 -1.5940392 -0.62995774 -0.30939445 1.5051559 -0.54134196 1.225167 0.5176898 2.2307382 -3.1821678 -2.7177808 -1.1594478 0.9088418 -2.7073562 1.7231948 1.5133839 -2.095367 2.545137 2.7902956 3.303943 0.51725197 -0.3605674 -3.556523 0.07339254 3.7579734 -4.732934 0.5828381 -4.4114714 0.47906023 -2.4222054 -3.2833447 1.2758057 -3.7678576 0.23803431 -0.45409086 0.02822952 1.2861199 0.79790866 0.2940557 0.092333585 2.7044244 6.7370105 5.922954 -1.5878779 3.3099267 1.9350674 -1.5718004 -2.119809 -3.4249978 -4.4928846 -4.0417156 2.0696588 2.7571867 -2.8642285 3.0332644 -0.65283453 3.7037747 -1.4213443 3.9746056 2.124394 4.2520723 -2.01526 1.0926164 -1.5309356 0.4701445 0.3271577 2.5477943 2.909857	3-(1H-indol-3-yl)propanoate is a monocarboxylic acid anion that is the conjugate base of 3-(1H-indol-3-yl)propanoic acid. It has a role as a human metabolite. It is a conjugate base of a 3-(1H-indol-3-yl)propanoic acid.
16231	0.14871447 6.2446017 -5.303276 -2.5324535 2.5644577 -6.162082 -8.704235 2.3183336 -1.3962085 4.2344794 4.0876694 -9.067963 -0.19871876 0.7335295 -0.08219799 -2.5376122 1.7288752 -1.8825415 -12.127212 1.688376 -1.6046269 -1.4985818 -2.3212993 -2.8052692 -1.7208802 -0.27588528 -2.5800233 3.8642151 -1.0344955 -5.3916054 0.2925997 1.0356956 2.5434704 6.542675 3.9497104 1.4683216 -3.3281975 1.8823907 5.027866 -1.4160079 -2.9617863 1.6839767 -3.3806117 -2.4515324 -5.5575757 -1.8275297 0.5154176 -1.9297388 -1.0265136 2.8958597 1.8687476 -0.22151415 2.0197692 2.7998753 1.114443 0.84902483 -1.5599065 -3.5858886 -4.108836 -4.411378 0.77637243 -0.6853119 2.8268526 1.5892801 -4.3340287 1.7830653 2.2078962 4.353149 -3.3642502 5.282949 3.3797162 1.583961 -7.534416 -1.7059386 -2.629713 0.45000774 -2.1297135 2.5840113 4.8346562 7.441689 -1.6350288 -4.3637486 -3.270339 4.966742 -0.15382892 -0.36070406 0.17174852 2.6201768 3.5524004 -2.4610524 -3.3362777 -1.9611691 -1.980379 1.0148517 -1.926826 0.083431266 -0.2400527 -3.224081 -1.2691298 0.7774878 3.2350106 -1.5271823 -5.1561995 -0.47818857 2.277784 -1.2028793 4.344699 0.05793712 -0.19608818 1.7033677 -3.5673628 -0.46847296 -3.8415992 -2.5174508 7.807909 -2.673667 4.29618 2.2679439 2.4777281 4.3474164 3.0971391 -4.214294 -5.5556545 0.18435958 2.377109 -1.0464562 9.200585 4.073993 -1.103657 2.938286 4.3273005 -0.14994957 -4.770362 6.1479588 6.3759146 -0.69045204 -0.7066865 0.42766228 6.082289 3.1807988 1.3451493 -4.7727256 -0.1915209 2.5017943 4.7679763 -2.7789276 -4.3438125 7.2981143 -8.5263195 -0.30347684 5.2868357 0.3166171 -5.6004796 -1.0348736 -1.0006354 0.6589832 6.790153 2.2905538 1.5897514 -4.297265 -1.8257132 -2.8954718 -4.0883245 -3.1800034 3.5132926 -6.2413516 11.118757 4.044713 -0.6965174 -2.11843 -2.2758696 -1.4509445 6.158961 -1.7565479 3.2726731 -1.957599 2.7432675 -0.5964375 0.29018927 -2.2470536 1.0924721 -2.724102 -0.67022985 -4.417367 5.982198 1.1044072 -3.1079738 -0.040437102 2.7500472 -0.20532474 10.295934 0.997066 -0.7969397 -0.037828088 -5.8766923 0.5891431 0.28936368 -3.248475 1.027374 -2.9815807 0.07200608 -5.9481015 1.6542321 3.3562796 0.7856531 0.1645783 1.3877537 -1.1265721 6.5962667 2.1275175 -3.0761478 7.0574512 3.6465566 3.9351466 3.7037437 4.0856276 0.7104389 3.5323005 -1.0686319 -0.06924282 1.4452701 -10.815129 -3.8083909 1.739405 -6.4122605 0.24035388 1.7057059 -9.493795 -0.87703353 -1.6252676 -0.6640749 4.1329155 -2.7015922 -0.9580905 -0.87694085 5.041455 4.6487517 -1.9017841 2.2280602 0.086379886 2.6352406 -3.7570221 -2.17631 2.1398592 -2.2050805 -3.158105 3.4037838 0.05811999 1.5068104 0.9694885 3.0343468 0.13376571 0.6470454 3.096034 -0.17781776 5.094383 2.1270356 -5.6833863 1.654239 -4.6600194 0.17014384 -3.1614108 -2.0160844 2.689281 0.083392166 0.6320466 -0.907409 5.510187 -0.06794918 2.578284 -2.4724524 1.9727157 4.0122194 2.4887593 5.1769543 -3.7596695 3.4348567 0.5319139 -1.6678187 0.7285745 -1.1501114 -4.817012 1.3941005 0.19429734 0.489515 -2.6918273 2.9220533 -1.1564616 -1.8330401 -5.9796634 2.5380495 -1.9766035 1.2116948 -2.8133836 1.3450898 -4.7107577 2.505959 4.3265076 -1.6502616 0.9384272	Amiloride is a member of the class of pyrazines resulting from the formal monoacylation of guanidine with the carboxy group of 3,5-diamino-6-chloropyrazine-2-carboxylic acid. It has a role as a sodium channel blocker and a diuretic. It is a member of pyrazines, an organochlorine compound, an aromatic amine and a member of guanidines. It is a conjugate base of an amiloride(1+).
129626680	6.051608 10.057991 1.2246622 -7.688144 -2.3929954 -10.653749 -6.1668596 4.7726774 -9.01899 6.423962 11.377518 -9.550427 4.1381936 4.965166 2.7390072 -6.126529 4.70901 3.569416 -16.479057 5.875994 -5.8459344 -7.3118668 -3.0135348 -10.340618 -6.839429 4.9997883 7.166112 12.655644 -6.9308715 -8.549082 -1.5873876 -3.807266 -3.575037 7.040037 13.224251 8.576448 -0.5994036 5.8681774 -0.4314299 4.9539537 -0.4258683 -5.093654 -0.079478964 -0.5296512 -8.055884 4.2851486 -1.6938618 1.8629972 -2.9167342 2.1807723 6.859545 5.576998 3.3550308 5.4432 1.0921153 -3.1970751 -1.4571698 1.9424912 2.6066496 -5.9055357 0.6520438 -8.631244 0.5311885 9.589739 1.9539045 0.008878753 3.6687906 0.20821169 4.6011076 -7.9500294 7.637638 0.90476835 -7.8046126 2.3250859 -3.086997 1.2702545 -7.8231807 7.6103635 1.9013573 6.18968 -5.502307 -0.9288521 1.0153048 10.586096 2.1342862 -3.7269075 -3.0248096 0.121796995 10.716501 -3.1776633 3.884647 1.8542119 5.931098 -0.82453734 -0.41563672 3.226493 -1.6204246 -0.43991697 -1.6327776 2.7230666 5.296405 0.988992 -6.7521696 -4.193651 -3.946913 5.6322803 -4.5822 3.3399704 3.1063855 6.2653375 -6.254376 -1.5894003 -10.912949 -5.1048245 -0.4201576 -0.6872619 -7.3585696 7.1902223 5.6561 10.659081 12.121387 0.81807935 0.9991689 2.2741578 6.6063714 -15.529899 9.562488 10.968972 -4.9574475 5.693742 8.91482 -2.8069239 -5.0437727 3.2532473 8.35819 -7.1770773 0.32449305 1.2680833 14.338675 2.5054216 -3.7224798 0.8213833 4.646682 6.321819 9.917311 -14.784752 -5.190938 6.8718348 -5.335713 -1.488258 -1.3146653 -1.9587045 -9.624852 4.3530655 1.5019557 -1.3944975 0.37190264 10.160618 13.905326 -0.787863 -10.761329 7.4785814 0.3012752 -6.028512 7.7114625 0.35240254 6.614893 9.293367 -2.9582453 4.788006 -0.8058897 13.115248 -2.1549861 2.5458484 -5.1119547 3.7142837 15.50435 6.0151877 -6.9641294 -8.104944 3.318072 0.5482228 -11.185119 -0.57543975 6.062463 4.898425 -6.2944837 -1.7237089 3.6988273 6.671285 5.497939 12.566887 2.150518 -5.267917 4.414294 6.6667967 8.142951 2.8229103 6.5413933 0.8438681 1.4414221 3.0633307 1.9397875 0.23317221 4.1651235 -4.351166 0.8668807 -5.6419473 5.457633 -2.3230562 0.4856356 2.5953844 5.487686 -6.8552475 3.7297196 -2.4761364 -0.81420565 -5.434622 7.299568 -3.7543683 -2.3693864 8.121224 -3.7047148 4.3592834 -13.641363 3.0940173 -8.080512 2.195785 -3.9076579 7.423424 3.9505713 3.1630867 0.27676743 -3.954204 4.241854 -4.867361 5.1187763 -4.4622493 -7.827918 -9.890848 -4.1889615 -2.2478805 1.1641953 -5.4137664 2.522704 6.53207 -4.0530996 -1.7827357 -4.6524706 6.7261176 7.822885 3.0772545 0.28303862 3.4562533 1.9834304 -5.5439315 9.117405 -0.2413005 -8.606582 -3.544434 5.2230377 -7.578967 -2.5339522 -3.350732 2.7615952 4.6398134 10.6267805 -2.1362112 8.235116 -3.4520247 -3.4127338 -3.0710735 0.06708512 1.9491205 2.4073153 11.612463 -0.99178636 2.698957 5.1721344 -3.7577503 -8.295771 6.502745 -3.5672653 2.8953712 9.33297 4.5106854 -0.5224167 -0.41049838 9.363618 6.166679 6.931105 2.5541737 5.416829 -3.1214814 -0.65297616 -3.953773 -0.8397372 2.9882283 5.9796634 3.59494	(5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoic acid is a hydroperoxy(hydroxy)icosatetraenoic acid that is (7E,9E,11Z,13E)-icosatetraenoic acid carrying 2 hydroxy substituents at positions 5S and 6R as well as a hydroperoxy substituent at position 15S. It is a secondary allylic alcohol, a diol and a hydroperoxy(hydroxy)icosatetraenoic acid. It is a conjugate acid of a (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoate.
5801	-0.763791 2.4070108 -1.3324049 -1.0314223 1.4908034 -3.5309086 -3.2224607 1.1426885 -1.7515239 1.242332 2.0815897 -2.5325649 0.6192695 2.4805171 2.2611358 -0.4822479 1.2984242 0.088507086 -4.819528 1.5903636 -1.5119653 -1.3325055 0.1757882 -2.167062 0.94174755 -0.4545528 -0.9340566 2.4134119 -0.5633457 -1.9987491 -0.6459418 -0.4296949 1.4019322 1.4066699 0.08587237 1.8534154 0.5529103 0.83273953 0.5302948 -0.43580166 -1.725296 1.0988164 0.9594532 -1.4766889 -1.4077486 -0.6410984 3.0682714 -1.4474709 -0.034574226 1.7646037 2.4536927 0.31730545 1.0645131 0.64920807 -2.049406 -0.0426228 -1.8121549 -2.344825 -2.223544 -0.8753412 -0.1665262 -0.3951127 0.28732732 0.2632923 -0.94812876 0.4371189 -0.39648354 0.92967516 -1.9190624 2.2254 0.788661 0.7173153 -1.1103796 0.2417951 -0.71883667 -1.0954367 -1.5678289 2.7431762 2.564345 3.1921978 1.3419807 -1.7060156 0.07986748 0.26157033 -1.0708183 -0.9334711 0.7375313 -1.2565724 2.9819775 -0.69039685 -0.5517619 -3.185995 -0.12797792 0.56669444 0.51430595 0.77523214 -0.21367157 -0.24598938 -3.217474 -0.38191786 -0.64958733 -1.7690463 -2.2414336 -0.5849186 1.786752 0.39766222 0.62259936 -1.7227781 1.3144608 -1.1194777 -1.5890341 -1.8328111 -1.6942326 -0.8613523 3.7099752 -1.5693338 1.9602344 0.04463428 0.35288835 2.338219 0.65404665 -0.63552123 -2.9582117 -0.48865294 3.1788535 -2.156053 1.5452452 2.0150518 -0.4183433 0.39929932 1.970629 0.5643918 -2.701683 0.39534935 2.697877 1.7256291 -1.529109 -2.1035733 0.4469062 1.8533769 -0.32659626 -0.46474618 0.021195758 1.516287 4.6935034 -2.144695 -0.58353627 0.8866648 -2.8606334 0.57963735 4.720404 -2.3780384 -5.2804585 0.84481865 -1.6042452 1.0056566 1.9405346 -0.023155391 -0.11482862 -3.387845 -0.11635873 -0.80843896 -1.3224572 -1.2127765 2.732209 -1.1695346 5.3226395 1.8658665 -0.64631355 -2.2009108 -0.5670963 -0.76704127 3.2149367 -0.34306347 2.020285 -1.1128324 1.8392531 -0.457829 -2.1117167 0.17788312 3.0684297 -1.0138762 -2.6497278 -1.8090391 2.2382812 0.23729815 -2.7536666 0.5990493 -0.36776823 0.54095256 3.3666036 -0.90432006 -0.18366164 -0.778438 -3.3805707 -0.22571605 1.3346657 -0.6826345 -0.5027981 -1.0185713 0.30918986 -4.6108794 1.024934 1.031565 0.3339004 -0.06127891 0.73738617 -1.4147054 3.2460642 1.1514587 -0.7187655 3.7609174 0.25578442 1.1750858 1.5945555 0.501269 -0.9946066 2.0446808 -0.37346464 -2.2897596 1.1029829 -4.580409 -2.2434933 -0.6440725 -3.33958 -0.38833904 2.3795767 -1.395685 0.51456535 -1.7942176 1.5391243 4.3228135 0.65756303 -0.22715282 -1.4266335 0.33864516 -0.83421683 -0.1539857 0.9951185 -1.2129354 0.06460548 -1.9971257 -1.4357426 0.7856629 -0.22962068 -1.5016203 1.0693105 -0.71810985 -0.8193414 1.5994352 0.6047135 2.7114706 1.0604666 0.049017265 -1.1826062 0.7222972 1.0112189 -2.938631 0.12560135 -2.442767 -0.34798336 -1.3479266 -2.441725 1.526927 -1.87159 -0.90454453 -0.5620217 1.3158162 0.14974335 2.7301803 1.1053139 -0.093021095 0.7712505 3.1897397 3.5119452 -1.7773855 2.2378926 1.9119467 0.43851346 -0.2338272 -2.2981713 -3.4181514 -1.3736126 2.5742261 1.6122384 -1.9164603 2.4710798 -0.2783947 1.3889829 -0.8494863 0.9745816 0.3775031 2.0886264 -0.6137039 0.71849495 -1.9105909 1.1931998 -0.07210719 -0.1142428 0.99440795	2-aminophenol is the aminophenol which has the single amino substituent located ortho to the phenolic -OH group. It has a role as a bacterial metabolite.
86289726	1.9251769 3.3438148 0.907664 -7.435722 0.19572836 -5.6481743 -2.5965147 5.252277 -5.4803033 3.43612 5.7614727 -8.933906 1.7571237 -2.3093019 -1.1472547 -3.1615694 -1.099164 4.7377157 -9.623265 0.23598772 -5.022871 -4.3132906 -0.1069853 -13.838701 -3.4630399 7.4248466 1.5895135 10.304857 -5.8527102 -5.1717 0.8961146 -4.34407 -0.9937661 6.123332 8.194498 6.8862214 -4.658097 12.704237 -2.773044 7.114995 -1.7652198 -8.410565 -1.2211815 -2.070271 -9.290059 0.29648668 -2.5290518 2.6220467 -1.0728215 6.2827744 6.9012623 3.8231914 4.8719625 5.1501517 4.04828 -6.49323 1.1336088 0.44058147 1.74283 -3.7404954 -1.6911346 -10.405082 1.1687591 12.394151 4.7182684 0.6519985 0.2946711 -0.0073117316 3.1183605 -3.4722548 1.1950845 -0.6318454 -5.0786304 5.143877 -2.7731142 0.078506835 -2.3181508 6.433697 2.6116107 2.9579513 -7.3382187 -1.6133945 0.5517664 7.4233823 2.3455355 -2.1044033 1.244981 2.23795 11.82406 -5.5494437 1.6622102 4.847623 6.1759872 -0.9669904 0.28452158 -0.8511411 0.18132374 -0.75593865 2.8295588 7.4916315 5.6001444 3.4543865 -5.46423 -1.6137072 -7.1906137 5.1358395 0.08066182 2.5068216 3.7302337 7.7964716 -4.2580776 4.4176946 -8.797491 -2.579583 1.5701239 -1.860838 -2.6347518 5.478025 5.7277865 10.417323 10.806053 3.7704682 -4.989031 -0.31365484 3.4709976 -13.837093 7.0660524 11.098784 -1.5664595 4.965784 10.562727 -7.4742866 -4.837546 3.2269175 6.43221 -3.302827 3.9464118 2.2521684 13.606499 -0.5886726 -6.17518 1.4840225 0.34085226 5.0791965 10.119753 -15.95844 -5.8408957 9.978725 -7.4978757 0.5545779 1.8243549 -1.5732954 -7.091912 3.8313525 -3.6835308 3.2256444 4.8512373 9.62731 13.419588 -1.1071396 -9.169404 3.032084 -3.6958637 -7.3714485 6.8039923 1.3634039 5.66652 9.810328 -3.5040054 5.971262 2.3746383 9.079311 -1.3688833 1.0310909 -2.9677591 -0.8770664 12.857194 4.748394 -12.106931 -12.202737 1.6515061 0.01044023 -5.827191 0.96559644 7.0997825 4.8502126 -3.2996233 0.48482847 5.0214095 8.912753 3.162872 12.116377 -2.307576 -1.3997054 0.1891546 2.6173632 2.7099268 5.8113723 5.715709 1.7031386 -6.0949755 0.4349307 3.4022837 3.235678 1.5598737 -8.39375 1.7051836 -1.2118039 1.3572085 -0.74374646 -3.2143726 -0.050289027 4.948877 -8.906387 1.3879377 -1.8863443 -6.2089796 -2.025641 8.223729 -3.8935773 -3.1976576 6.401763 -5.5536222 4.766951 -17.03529 2.993501 -5.5464754 1.2437773 -5.8831167 8.359307 0.47236836 2.836406 -5.3064604 -3.9463155 0.8899441 -1.2965693 9.624965 -0.3069009 -5.1592956 -0.274566 -2.5314782 -2.783281 2.7179718 -2.231872 3.4443007 3.952939 0.7688023 -2.5732634 -4.7049756 7.0582986 6.4990277 -0.6916505 -1.4603208 3.426741 0.6931942 -3.5714493 6.918916 -7.0731597 -6.160718 -3.6216402 1.1584414 -5.7156944 -1.2041795 -3.7833622 3.9368205 1.0877435 3.6152906 -6.32874 6.920155 -3.6769865 -4.9721828 -4.169159 0.39716882 2.9869876 0.6421961 10.97635 -3.7039347 -3.2135882 5.8653083 -4.9814973 -6.963106 0.76779896 -2.473663 -1.8197541 7.3265843 3.9999573 0.5655169 -0.20120072 6.2107344 6.296586 7.2598295 1.7334069 4.9105535 -1.1804684 1.9135493 -7.021478 5.186321 -0.33841434 4.501236 5.168865	(2E,20R)-20-hydroxyhenicos-2-enoic acid is an (omega-1)-hydroxy fatty acid that is henicosanoic acid in which a double bond with E configuration has been introduced at the 2-3 position and in which the pro-R hydrogen at position 20 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
146026569	7.64066 24.833666 -1.3168069 -43.682278 0.6704242 -47.702934 -18.196955 16.746727 -25.700653 11.399251 26.297209 -41.90283 1.6137815 -8.665634 -7.1555862 -23.61138 0.020315945 -1.9373666 -30.468037 16.726997 -37.81663 -18.558224 -23.310413 -33.162807 -14.805557 11.349707 20.24952 29.745256 -19.830608 -28.984373 3.0753856 -18.362577 -3.2053175 28.8647 20.391397 9.9875965 -5.4106903 15.165175 2.1572783 35.07543 -16.7173 -9.5912075 -1.7311109 -2.8596308 -42.293804 -7.2399387 4.5943737 6.0989027 -14.079648 29.918404 30.82094 9.663904 4.931171 19.264688 19.49907 -2.7762654 15.973095 1.3554572 -15.043145 -8.425962 2.072259 -17.945057 24.087524 17.122068 -22.073334 21.174639 20.41504 14.664148 0.12118524 4.437287 3.36877 25.847069 -35.533028 -1.8662359 -18.234959 -6.49646 -22.285805 4.2388406 12.175367 38.23129 -36.253414 -24.497255 -19.277178 33.227 23.529263 -22.657808 8.231301 15.863958 36.707172 -1.9352266 -2.247963 -0.018712759 -13.3462715 17.755104 -11.22659 11.47333 -1.6439081 -3.6384892 -24.331537 10.974183 11.877768 -0.25898314 -30.616539 -19.241577 9.464824 -12.821532 -12.095747 -10.534349 -6.1725903 34.038338 -31.147379 -20.071722 -23.27808 15.243087 23.432613 -17.541683 16.024754 17.36332 17.428946 31.53048 19.462069 -5.1175704 -23.728613 -1.0877757 24.376146 -42.67904 50.998768 49.997513 3.7733707 15.187115 52.830925 1.8939544 -34.48734 35.503063 29.755 -8.257929 -3.9484634 -3.5739996 51.804134 2.1101384 -6.4554987 -19.3927 12.743671 30.859503 38.731674 -43.244446 -6.7101407 28.632366 -34.438343 -0.54150796 12.29252 -1.0685451 -25.898966 6.4896736 -6.0655937 -6.8649316 31.066566 17.362036 30.885563 -18.033247 -43.88694 0.49970728 -23.553146 -34.721676 12.635368 -34.986923 54.748142 19.792522 -24.475946 -4.496431 -19.354452 24.163078 12.733829 5.494262 -0.39399475 -23.143953 40.196476 43.680584 -50.236946 -55.81947 32.936836 -1.3507743 -22.381855 13.511244 27.541565 6.76364 -14.64213 9.396094 18.257942 35.442673 44.25562 33.957367 7.9113674 -19.683561 -25.724743 4.0863113 16.967928 13.45346 9.904536 -3.3214393 -14.493064 -28.397137 11.190853 29.096407 -2.8400872 -9.099211 26.123138 21.036177 22.409187 29.963827 5.239611 2.4720154 4.490008 -9.0060835 14.145007 17.524593 -30.51489 -6.6470885 9.960734 2.385705 12.77419 -4.464205 -25.402267 4.186435 -43.10789 1.8843344 -6.39783 -1.5662148 -35.138554 23.1387 -5.362056 6.979848 -32.06822 -12.880616 19.357553 18.00915 24.400707 -1.1335315 2.6494365 5.3196564 17.12557 1.9047238 -9.441289 -6.5336833 4.1775703 -20.311947 0.43356028 1.7786689 -22.89145 15.324784 38.33115 17.766356 -0.23988228 23.065763 -14.270453 10.851387 33.307217 -21.241348 9.883272 -12.707834 6.9076085 -24.290455 -12.278431 1.9981668 3.60355 3.9214606 5.182923 21.236666 34.140663 -6.1385646 -12.835972 -1.3092256 10.845553 24.613781 37.014183 -16.656961 2.149854 6.150772 -14.82507 -8.8938265 -28.497492 -8.72505 -12.104887 12.753114 34.40565 -6.599033 1.9209692 0.079621136 18.163797 -10.406735 44.5337 -2.9934106 28.522728 -18.451426 -9.920355 -36.704323 7.6393185 -3.440748 19.125587 17.653807	Neurotensin(1+) is a peptide cation obtained from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-leucine residues, and protonation of the side chains of L-lysyl and L-arginyl residues of neurotensin. It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a neurotensin.
53262308	-8.360379 18.47913 9.998449 -4.505745 -1.5855789 -45.11288 2.7590852 -2.033213 23.193066 7.42652 0.92662054 -13.059017 -22.959143 18.040794 9.743383 -3.5317857 10.808737 -18.78051 -56.346294 25.770401 -16.213366 -33.574097 -22.391743 -11.363262 -20.611425 6.2690144 4.6344876 14.583231 4.1209855 -14.85197 7.1792316 -6.899718 3.026142 19.6375 39.997005 1.6741784 -12.26442 23.470428 1.3892728 0.6279112 -23.77138 5.51255 -6.8180175 -0.37844926 -7.594668 -1.5873032 -2.5821269 16.15807 -1.3883853 47.6064 17.489456 -5.3425293 21.65405 0.8196432 33.189697 0.8643658 -5.594977 22.107298 -8.884008 -5.3801217 6.1560745 -18.391071 5.5091763 15.11654 -13.669779 0.3440231 11.694602 9.237498 -2.205257 -16.521315 0.40449175 12.604898 -22.420815 9.909361 -2.369905 -12.970704 -36.38714 25.75405 -2.1645749 8.225293 -23.56242 -14.480526 -9.9386835 8.202287 13.224549 -7.7454877 20.105602 6.9721994 21.412155 -7.3272986 -3.7971096 -4.128628 -1.8088242 6.540854 -2.4977882 -6.367834 14.640097 9.013477 0.3397335 -7.2202315 22.775324 -2.4602494 -28.360308 -3.9310834 19.007631 6.9864426 -5.074455 6.479002 1.9628808 9.3351755 -16.737913 9.2554 6.0768366 -5.0209327 31.73485 -21.074253 -10.783421 13.002878 22.130838 17.315086 20.622559 9.719132 -26.249832 -6.773969 12.50205 -42.568428 36.835224 20.574276 -29.216314 16.114777 1.4297374 9.4017515 -27.04081 35.118683 47.023003 8.004468 8.527861 -7.4075794 36.73717 27.492538 -20.241518 -0.9518239 7.8418274 10.21154 48.944073 -18.184866 -16.152105 35.24335 -28.100225 4.621321 18.887579 9.168178 -24.271652 10.605954 0.37953654 12.516053 38.888218 21.843597 43.23127 -11.787539 -39.05075 3.0781178 -16.952356 -3.804481 12.331908 -4.1797876 61.65156 15.942159 -21.212727 2.9731853 16.679377 27.360727 16.012909 -5.427519 -8.956517 1.6099554 29.806633 28.977407 -9.197199 -9.214251 -23.776697 2.9546402 -22.968502 3.1382716 3.7558653 -8.117191 6.941561 -15.396616 9.960339 0.34625927 15.395472 14.031876 4.9682837 11.722402 3.732437 14.426701 5.1302147 3.6081562 5.0554 3.682158 3.2368577 0.28842005 14.084469 29.281328 13.987563 -2.310765 -7.484115 1.781582 -0.036746383 16.05467 7.3271346 -7.7414236 -17.227577 -8.043727 -13.028372 18.967733 -5.048553 2.5694196 12.1763 -14.016267 -5.697796 -2.7626293 0.5079901 21.113459 -11.796922 -19.744183 -21.991522 7.9988985 7.3590856 12.712127 2.1504755 5.9118066 4.5121117 4.10895 -3.3114536 -0.976316 23.711088 -0.046983503 -32.266445 -13.599329 -7.655391 -4.381892 -1.4275756 -7.053541 22.661867 7.0540395 -0.058172658 -15.909031 -6.797374 -4.471095 9.877884 8.012212 -12.545068 14.7056055 15.219974 14.849998 1.6075153 -30.838821 -13.282661 11.874162 -15.123558 -12.426704 6.0951357 -2.4014714 5.464172 -6.6398697 16.022038 9.762526 22.667406 -6.540434 2.685164 -1.1060412 -1.9085517 0.14979357 35.486702 33.21598 -4.1322236 -16.475424 14.487762 12.87688 -0.41334075 -5.725435 4.8310637 2.7304196 24.174006 -17.199656 -14.613333 -8.189877 27.970781 8.282035 10.283657 -13.300845 39.13936 -9.933437 7.154881 -34.340042 -8.02289 -8.817608 17.666523 8.588434	Beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glc-ol is an alpha-L-fucoside comprising D-glucitol having an alpha-L-fucosyl group attached at the 3-position as well as a beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It derives from a D-glucitol.
11724191	1.7269647 5.5591235 -4.485232 -3.5328693 -6.0519986 -3.429745 -4.6954823 -0.6164075 1.1497631 4.0049257 6.7065763 -8.736177 -0.60751 13.427143 1.9732181 -2.28302 8.24881 -0.7606149 -10.2728195 3.9771852 -3.9312863 -8.581509 -5.658096 -0.4353481 -4.6782584 -0.4733511 -1.6677538 12.060272 -1.7345843 -5.7721043 0.25017488 -1.079771 -0.8984223 6.038473 7.892139 4.271755 -1.6593233 2.2041314 -2.7139325 0.5895822 -1.9317734 0.8417113 7.0368886 -6.3932514 -2.7451203 -3.278132 3.3106859 -1.7348037 -1.4648896 4.203217 6.4181075 -2.400826 2.3427167 3.5646555 -0.86471975 5.422231 -0.014521316 1.051934 -1.4061413 -1.4589117 2.4031959 -3.8614159 -3.947629 5.7593803 -2.8819973 -0.2925198 3.9704752 7.478011 -1.0584484 -0.11277195 -1.6890846 2.4629037 -4.930479 -2.7947533 2.8387918 -4.8859916 -1.4757818 10.697807 6.3685846 7.8922706 -1.8077011 -2.5052373 -0.7129945 6.788861 2.1029704 -3.2720425 2.0204432 -3.7951972 12.896404 -6.357373 0.520903 -2.6749153 -2.5751028 0.39181995 -2.331446 7.1138153 0.44072378 3.8361719 -4.9409404 0.00436756 -1.2132295 -10.145921 -7.5869055 -0.48215723 5.393233 2.055243 -3.027664 -6.2120967 -3.3089263 5.8598247 -7.243762 -0.028986543 -1.1750906 -2.7121224 6.412662 -1.9263737 -0.21689987 -2.7664607 3.3832426 7.7114544 2.5726702 0.8716329 -4.853201 -1.7538338 6.5978956 -8.93626 9.05198 3.5402818 -1.410722 6.6251526 5.3961296 -0.22603978 -7.6873603 -0.40027404 9.492519 3.907548 3.1722558 4.4562054 7.8070464 9.091445 -6.114888 -0.4704953 -3.064703 4.334183 1.8038802 -4.883777 -7.1854935 2.8608375 -3.1192272 -2.0774682 -1.4813479 -3.518215 -11.409495 2.8855004 1.4337773 -3.3961895 4.7594523 2.9916496 2.1647155 -5.26923 -0.72718346 3.7251644 -5.435901 -4.197612 -4.1066794 -1.5269045 7.210677 1.807511 -3.5509238 -3.967529 -0.8741336 3.8111925 1.6550773 -0.5048193 -3.0717409 -4.287914 -0.53222406 4.3117185 -3.1343148 2.25978 -0.34599295 2.5208519 -6.989497 -1.6366873 2.6818218 -1.1125678 -6.2811236 7.030741 0.4274578 1.8239946 5.8600273 5.0186796 4.202622 -4.8697853 0.35631737 -1.4165611 7.1738443 -1.2408582 0.3619481 0.7957979 1.372506 -3.549863 3.3807387 7.118827 1.3870282 4.858169 3.8227558 -3.5932748 3.6415462 3.274209 0.52137715 3.7898197 -0.91820985 -2.1019747 3.71517 0.12018362 -0.5178093 -0.46363056 -0.94420624 2.3686593 3.6165843 -7.036313 -3.1500258 0.6100643 -3.3695014 -5.366159 3.659109 -0.398551 0.8935792 -1.1185272 1.4114646 3.3363514 3.9287977 -5.7368197 2.5057404 0.90208304 2.6672575 -1.0871012 0.6454239 -7.2325954 -5.41528 -2.2850082 -5.8553057 1.8710723 -3.8861742 -3.1307337 2.5994582 3.20255 -2.555901 -3.57116 3.9872642 2.1473608 -1.2960348 -0.55522895 -1.5921695 2.6960416 5.3107195 -1.301932 3.2533815 -1.2107859 -5.331654 -2.5871375 -5.897863 4.126274 -4.854618 -1.7485143 3.1867032 0.5721063 2.2682414 -0.6376184 2.2417934 -1.8341048 -2.7896214 10.504118 6.359439 -0.2619186 1.9544268 3.6158159 -0.9713347 -6.695961 -11.621731 -3.800418 -2.3136103 3.818666 3.8552108 -4.4705577 -7.2195497 2.0883214 8.568882 2.7525084 1.9578444 0.8251102 10.916624 0.5392202 -2.6355069 -10.282194 3.3554604 -1.6714123 -0.20930174 6.7580676	Triptoquinone B is an abietane diterpenoid with formula C20H26O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of p-quinones, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid and a primary alcohol.
151166	-1.1383258 4.9571166 -4.065339 -3.9138522 2.226001 -4.7394333 -6.4129734 3.5214262 -3.0480158 0.38051978 4.2816615 -5.4270644 0.813703 6.037762 2.343326 -2.060927 4.059808 -0.17604472 -9.498962 4.859187 -5.7389517 -4.508699 0.7715517 -6.6742764 1.1916325 -0.10507265 0.84052527 5.4499025 -1.0416259 -4.3512692 -1.326527 -1.2860523 5.2041097 5.397739 -1.2122954 6.571259 3.7292254 3.3937228 -0.3649102 0.9556713 -4.051198 1.17976 3.025173 -5.7023344 -2.886444 -2.244758 6.8441 -4.605832 -0.8865984 4.339611 5.278027 1.6299479 5.3385034 4.541798 -0.9249964 0.93231285 -1.765783 -4.334975 -4.5911403 -1.245196 1.5606455 0.44048756 0.6587426 1.7793149 -2.4246318 2.6074092 0.37369192 2.1624303 -1.383069 3.0853102 1.8076582 3.4037676 -1.5130389 -0.81949335 -2.5307972 -0.93510866 -1.4766164 4.2314863 8.722477 6.710017 2.7875931 -3.9803593 0.2963388 0.20177612 -0.5220219 -2.0974255 -0.31414214 0.0025820434 7.4003773 -1.6047292 -3.1852345 -4.864669 0.07559765 2.0486076 1.3745059 2.817245 0.6769552 0.287974 -7.056084 1.4520293 -0.295744 -4.8253193 -6.156127 -2.7355895 1.9669834 0.9908885 -0.0015372634 -3.053778 1.3413827 1.8585134 -3.5259235 -2.64929 -3.231509 -3.3167892 2.8945494 -5.113619 4.359842 3.013214 -1.216724 5.9947042 2.932727 -3.7108166 -4.4575653 -1.8501362 5.869861 -4.420778 5.6424537 3.7277195 -0.53962994 1.969559 6.5293913 0.027955286 -8.258049 3.9981704 7.1080303 3.2726104 -2.3195622 -4.0271378 4.253463 5.4466 -1.5193188 -0.75996774 -0.95199555 2.7973843 7.787561 -9.788877 -3.608452 2.8348322 -7.397922 1.5190786 6.781406 -4.9254866 -9.668364 2.32498 -1.0461496 -1.5264089 6.2525396 1.1520059 0.31629992 -6.5724096 -2.2913747 -1.85633 -5.011421 -2.9765737 4.048221 -4.065933 9.664973 3.358846 -3.4512694 -2.04215 -1.115852 -1.2185625 8.472357 -1.748349 4.015884 -4.149821 4.7759786 -0.3373277 -4.4732976 0.14614674 8.684593 0.31536314 -3.7676136 -1.2142698 5.585534 1.5613239 -7.4442167 2.8085625 -1.1168936 0.8519276 8.558809 -0.8347124 -0.9456156 -2.8025944 -4.6558676 -2.9504523 1.6840044 -1.5447551 -0.8846198 -1.4475845 0.6614093 -7.9356995 1.7433096 1.9104612 -1.8715336 1.6080917 -0.6230536 -1.8267083 6.273244 2.7751546 -3.1439676 8.874772 2.902143 1.7494094 6.2708387 0.6153646 -4.5775857 1.2278767 -1.5769305 -2.7842135 3.144002 -5.6667128 -8.157106 -0.58815855 -6.224341 0.7002619 6.1398993 -3.4401114 2.4329367 -3.3702846 2.8761969 9.516243 1.5352072 -3.5173373 -1.9805217 1.3303041 -0.3631428 1.7419895 0.46638086 1.1505346 1.3350363 -4.554139 -3.672536 3.0845685 -0.9235865 -3.0957332 5.10968 1.1446289 -5.47157 1.6294539 1.93967 5.7266493 4.2453117 -2.056668 -6.255254 -1.6402318 5.5526557 -3.2247262 2.1053927 -7.1613083 -1.2240342 -2.9541576 -3.61392 4.489894 -7.50057 -0.9060814 -0.4412988 0.6383667 0.4207125 2.8586354 2.9310486 -0.82106954 2.9926753 7.9546156 9.54727 -5.93835 1.7584919 5.3428903 -0.7267542 -0.03143494 -8.53131 -5.0512075 -3.5939164 6.0438857 3.0800455 -2.145498 3.5451021 -1.1230457 4.2770066 -2.321258 3.602139 0.58762175 6.2330484 -3.7440708 1.9337394 -5.1782007 2.3525271 3.805499 0.9461738 4.2776256	Lumiracoxib is an amino acid that is phenylacetic acid which is substituted at position 2 by the nitrogen of 2-chloro-6-fluoroaniline and at position 5 by a methyl group. A highly selective cyclooxygenase 2 inhibitor, it was briefly used for the treatment of osteoarthritis, but was withdrawn due to concersns of hepatotoxicity. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is an organofluorine compound, an organochlorine compound, an amino acid, a secondary amino compound and a monocarboxylic acid.
91828209	6.4555492 9.144993 3.342163 -11.642323 -0.021005956 -7.800115 -7.9628816 6.2232065 -14.990983 10.254427 17.109127 -12.313843 5.961969 -2.2458956 -0.40521833 -7.1129327 2.7965174 11.823791 -16.540894 0.20942834 -4.6643143 -3.129233 1.1359704 -20.496042 -6.312084 13.153916 2.373154 17.90854 -9.39835 -9.156143 0.3476834 -10.375329 -4.219758 8.0589285 18.505962 11.810633 -4.892547 21.671854 -2.5206017 12.680432 0.7189066 -19.40668 -2.2551692 -2.419157 -16.032742 3.2722478 -2.9674416 3.9601014 -4.0565176 8.42996 14.3952875 9.301801 12.902427 11.206112 6.1762824 -12.835427 -0.15404949 -1.0111396 1.7384348 -6.2580404 -1.0880527 -18.331738 -1.8108712 22.16466 9.82178 1.4319108 0.23306689 -1.8195229 7.615298 -13.453277 4.234141 -5.3965874 -6.919155 6.444023 -3.2116568 4.377805 -2.2964635 12.699926 5.241604 2.7906015 -9.514853 -0.9570088 3.6618247 16.625267 3.7502236 -0.51955587 0.6694294 2.309744 18.929415 -13.631316 4.488147 10.07321 13.534236 -5.0037994 -2.2097354 -2.883086 -0.029440805 0.66996616 6.6413927 11.614484 8.739496 5.6001277 -9.182562 -1.3284353 -16.56193 11.344457 1.8368752 2.291699 9.262694 14.638242 -8.301809 8.102492 -17.690968 -6.2246027 -0.061886966 1.6468446 -8.590511 10.136226 12.084371 17.337416 25.061634 3.4511232 -1.5590242 0.39724347 12.289162 -31.010479 13.373114 21.730785 -3.4939907 15.368076 19.633764 -15.856773 -6.4192815 4.795874 12.676203 -6.9281473 8.847812 1.908663 21.31855 2.7009583 -8.694282 1.7168124 4.2247887 8.523245 17.072372 -26.975393 -8.228671 19.127136 -14.000806 -0.3531106 1.539008 -2.3009324 -14.633803 3.923384 -7.772694 5.223073 3.9662335 16.463017 25.478764 -2.7202437 -18.348557 8.457432 -5.6766863 -11.300586 16.516306 2.6266675 4.5308056 18.807358 -6.39156 12.46538 3.1651168 13.139166 -2.4891279 4.5076475 -1.6111991 1.9029465 21.681091 5.4147444 -17.316214 -16.061953 1.9037036 4.7032824 -7.128441 0.7938843 13.412524 5.9492335 -5.78368 -1.3124473 9.200019 15.421851 3.5116425 21.267168 -2.7131217 -1.8949913 1.0677738 7.670642 6.2275763 10.564968 11.089908 4.078256 -6.814493 1.2709396 5.2232895 2.0999448 5.2738767 -13.302334 1.7082474 -4.782635 2.626715 -2.8655477 -8.849667 1.9960586 12.581548 -18.206692 4.8626833 -6.680374 -4.943493 -9.454531 12.768423 -7.7408824 -7.1124105 14.981133 -10.777259 6.9584246 -31.874039 7.3943434 -11.845512 -3.2121508 -10.891313 12.108142 4.4620004 2.9628386 -6.050517 -8.747475 3.3530588 0.7030246 20.130793 -2.865705 -10.853304 -4.064401 -3.2327628 -5.022429 4.4507155 -4.5230803 2.0202858 8.771585 0.5319122 -1.081091 -7.6164074 19.92093 13.9943695 0.031452287 -2.5881035 4.0992293 5.6267204 -8.120154 14.858636 -9.590606 -15.59325 -10.432091 6.283494 -9.33206 -3.993311 -7.9077873 6.7658644 1.9901513 6.998004 -11.218372 15.265735 -4.749912 -11.084951 -5.2430353 1.602675 5.437578 -3.6320825 22.4379 -3.6494377 -1.5233314 14.041535 -9.720867 -11.952604 5.0930758 -7.478716 -1.4856458 14.247516 12.524635 3.3975518 -5.651809 11.634635 13.029595 11.843536 4.5833235 8.800225 0.014034055 7.7374806 -6.065378 8.44921 0.5748038 4.5332923 5.7418694	(20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoate is an octatriacontapentaenoate that is the conjugate base of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid.
122198213	7.674329 13.532688 6.2217226 -13.072186 4.3291016 -10.821341 -8.119834 10.448194 -10.791382 9.601324 18.05723 -13.532047 5.1377993 -3.1109502 -1.1929212 -8.470702 -0.24562356 13.633766 -20.008268 0.36288303 -10.048773 -5.3838735 -0.7933903 -23.252644 -8.495429 13.630098 0.28411368 20.09159 -12.278124 -11.514142 0.99798197 -10.545379 -5.252985 10.2300825 19.531586 11.659151 -6.6295524 26.012691 -3.3243089 10.230447 -3.4034956 -19.353142 -3.8328624 -7.66189 -19.84805 2.142316 -1.6800985 5.5947437 -3.4885304 9.997753 18.495035 7.2739563 14.183985 10.557491 10.009204 -16.493122 1.1546706 -2.7244954 -1.7404454 -7.8597455 -1.6111817 -20.556189 1.6281619 25.29157 11.244657 2.2725835 0.9703802 -4.91259 11.291135 -7.88021 1.8192501 -1.9720976 -10.621797 10.493916 -4.438998 4.65137 -6.570006 14.7232065 4.949719 4.6805987 -11.829223 -2.427169 2.144484 14.190966 2.503248 -0.8135241 8.239137 7.1261387 25.177086 -12.968399 5.0027933 10.878384 13.765362 -5.026089 -4.1309195 -2.2205513 5.4784946 -1.4190364 12.057822 12.53559 11.876066 9.945995 -10.505504 -2.5524054 -18.44345 9.0181 4.736477 -0.8935038 9.025451 19.340984 -11.201217 6.5869775 -19.153769 -3.242068 3.8528163 3.0543704 -9.175491 6.3310237 14.27258 16.83499 27.361782 4.765874 -11.0150795 -0.70892715 12.255231 -35.651154 18.699753 25.139034 0.6603738 17.556498 22.34867 -14.450014 -8.928639 9.370544 16.056313 -5.342275 9.793737 4.7305927 26.518982 3.4526498 -10.971423 1.3906087 1.9360029 9.688869 22.520126 -30.36932 -6.6074166 24.686335 -18.212807 1.6248348 5.4596133 1.5294144 -17.05935 3.247193 -8.14376 7.795838 9.7759695 22.738693 30.68776 -3.2094126 -20.961666 6.6750317 -11.705521 -13.868708 17.622934 0.41232526 10.662689 18.70562 -12.393416 15.673876 10.187278 18.59344 -2.8357441 1.1709548 -4.3451858 -1.6829658 28.799654 8.049747 -18.49054 -22.005465 1.4584913 5.156799 -8.912241 0.4141193 13.61958 8.312863 -3.8973927 0.3275448 11.034589 15.598317 4.24182 28.454937 -3.7273533 -2.2236626 -1.598556 4.7356267 4.795439 11.650255 9.068551 4.927252 -13.963309 -0.78401184 7.6870127 6.7459116 6.4471865 -11.697638 0.960222 -2.3832893 2.0323937 2.612268 -10.654725 -1.5420913 9.968264 -18.622894 -0.8285565 -3.396445 -8.354316 -4.6796427 20.32661 -6.774465 -7.772151 13.631559 -10.832073 9.289334 -35.36621 4.0035744 -12.584051 -1.8789899 -11.464189 12.964528 3.380404 6.5533304 -7.942386 -10.717919 4.438315 0.25504896 25.199173 -2.1938672 -10.872676 -1.539188 -0.68092614 -3.9571884 6.7861166 -7.7375927 6.968459 7.197834 1.5545485 -3.3011212 -7.2423596 19.23395 12.168508 -1.234904 -0.38302976 2.3015215 5.609946 -5.9883356 12.839373 -16.891306 -13.718945 -8.155126 6.6099186 -9.675137 -1.0703716 -9.925954 13.966212 -0.5128937 3.5695016 -10.477597 15.936334 -6.72231 -10.715963 -4.933851 4.019498 1.6380597 3.7315977 25.525675 -5.588755 -10.124392 15.025997 -7.2648544 -7.281113 -0.8013682 -10.820127 -3.63426 18.634348 9.676197 3.5666282 -7.556209 12.5398 11.130171 14.98456 5.6708965 11.559328 -3.0026014 10.894261 -10.840686 5.9545307 1.101205 5.998442 9.44127	1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl and acyl groups are specified as (1Z)-octadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
91666398	8.648766 16.70553 5.3031397 -13.670665 1.896637 -10.956413 -9.069503 9.733791 -13.443814 12.868895 20.690557 -12.789541 7.1305223 -2.9459553 0.792055 -9.324783 5.170035 12.666042 -22.952068 3.0196207 -8.3347845 -7.361778 -0.7873693 -23.349634 -10.608397 13.180989 3.8284233 21.561626 -12.989923 -14.151938 0.08267064 -11.409412 -6.451824 11.892697 22.549503 14.302093 -3.5383813 25.74768 -3.68216 12.4944935 -1.6279022 -17.359343 -3.9197817 -6.896439 -20.108917 4.287474 -0.9039712 5.1421094 -4.918939 9.990583 18.810116 9.668938 15.2741375 11.879835 9.645804 -14.928626 0.5989758 -0.4228679 -0.84062433 -9.77618 -0.050092403 -20.69301 2.361059 25.645538 9.391497 1.814582 3.8495286 -4.2666965 11.076959 -10.622988 4.277616 -1.9675488 -11.980042 8.723439 -4.0580673 5.521887 -7.468627 15.190023 7.2812715 5.2803774 -12.128247 -2.3125422 2.6821723 16.993443 3.7184534 -1.5942249 4.0074472 5.738758 25.875368 -15.729423 3.8972075 9.964924 15.2748 -3.6041594 -3.5764582 -1.6887298 4.6963863 -1.2884452 9.675662 11.780653 11.358149 8.262636 -11.504644 -2.5539951 -17.720804 9.267174 1.3459795 -0.20212385 8.917641 19.610163 -12.061546 4.4602604 -22.035074 -5.5752106 2.3875606 3.5421402 -11.785046 10.683452 12.870281 18.815327 28.000761 3.298116 -5.4456706 0.2689601 14.958487 -37.015858 19.700779 26.678411 -3.8590763 21.851547 23.499306 -14.818607 -10.221883 9.655614 18.080694 -7.3146067 7.995082 3.2451591 28.068981 6.4209895 -9.106423 0.10040169 2.0316296 10.869967 22.377966 -33.535263 -6.945775 24.55831 -19.50008 0.9384215 3.7550647 -0.86393034 -18.589148 4.84548 -8.0422325 6.3773785 8.672745 22.533398 32.00025 -6.4557776 -24.352945 8.136399 -10.177578 -13.308681 20.191385 -0.22218399 10.565872 20.205395 -13.288816 13.890162 6.844529 18.1481 -0.9371104 3.4302948 -3.684732 0.3007865 28.897882 9.808785 -18.023298 -19.55988 1.8104297 4.9425073 -10.217019 1.6227707 15.48103 8.191876 -4.487484 -0.5790859 9.635462 15.35766 3.9863663 27.067762 -1.660775 -2.5137954 1.3586363 6.652692 9.089773 11.1400795 8.809564 4.4498835 -10.39924 -0.65353554 7.596811 6.42436 5.9474216 -11.578888 1.1889766 -3.7640772 4.036964 1.4892149 -8.842589 0.98000205 11.980758 -19.35928 2.8549147 -3.9770947 -6.043915 -8.179528 18.654291 -7.2677164 -7.8520527 17.5964 -12.599044 9.665168 -36.361374 6.208571 -13.761889 -0.35781708 -10.603981 11.656897 5.628138 5.8419104 -7.434434 -12.747874 4.8869824 0.8717176 24.57917 -4.119537 -13.093493 -6.6035714 -1.1420746 -2.7368848 6.4880085 -7.5089545 6.3142214 7.9757323 0.070584 -2.458825 -6.9850903 22.140402 16.54457 0.9012692 -0.15764026 2.7521691 4.8409786 -8.483462 17.26592 -13.394135 -15.345689 -10.332568 8.1860895 -11.872322 -4.759055 -10.062696 11.616368 0.83996123 7.503591 -8.978448 17.616457 -8.394975 -10.026835 -4.1638455 3.5359118 2.570934 3.0235457 26.359072 -5.4964304 -7.0097256 16.020988 -7.378374 -10.336735 4.5234556 -9.428176 -0.7102757 19.142084 11.182028 4.1443477 -8.012805 14.340147 12.158809 15.535733 3.850616 12.775744 -2.5888271 10.677269 -9.1050205 6.158821 2.9849553 5.5536737 8.770758	N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine.
14132344	-2.2344863 5.601041 1.3741511 -1.7804464 -0.44290686 -12.928684 -2.4968386 0.17018926 4.6620297 2.6546714 3.257585 -5.9552956 -3.0732696 8.365434 5.3152366 -0.9077529 4.8725576 -2.3509974 -15.744333 7.643012 -2.9890995 -7.8968906 -3.1348062 -5.1883245 -4.094242 -0.1997389 0.07324365 7.0109067 -0.3311512 -3.8997285 1.3908337 -1.9440173 3.4843454 6.345965 7.547981 2.0230699 -1.3507814 5.285856 1.8567406 -0.3483567 -5.9628496 3.8369105 -0.9696546 -2.862176 -0.37058058 -2.632593 3.2331703 1.0152446 0.2344637 11.878951 6.50135 -2.0838785 5.2130046 1.7380112 6.0986943 0.5127984 -4.5394473 1.3763046 -2.8610878 -0.911199 0.15692745 -4.428331 -1.0758098 3.776845 -2.924839 -0.9506004 2.0048168 1.4198884 -0.35605776 -1.3365853 1.3145579 2.7422197 -3.8920107 3.3868876 -0.89244777 -4.1586246 -11.034459 9.173808 2.3711293 5.0487275 -3.032429 -5.9280853 -2.293824 0.9244675 2.0209687 -2.2447937 2.7443988 -0.7646003 7.734437 -2.732137 -1.4604905 -3.0040574 0.26680174 2.0465477 1.5144243 -1.3251209 5.1842575 1.7149049 -2.3800116 -2.6170592 2.9891522 -3.3747306 -8.962245 -2.0248775 5.4070106 3.025664 -0.46745914 -3.4342167 1.8879788 1.8986588 -4.045037 0.5626991 0.2838621 -1.4771626 9.998543 -5.260567 -0.039823905 2.6722944 4.62874 5.0006146 5.401658 0.38336146 -7.066341 -2.4958441 5.429744 -11.221788 9.133936 5.63951 -6.874505 4.723861 1.3244077 2.6236403 -9.083495 6.7119665 12.831812 4.8101635 1.0522577 -2.9539175 7.780544 9.111696 -5.417249 -0.30871198 0.3609042 2.092172 13.822396 -6.8147573 -4.6745124 6.9073577 -8.192435 2.952844 8.113959 0.09516714 -10.264848 3.1858482 -1.0911708 4.8457365 10.344553 4.0941215 9.005041 -5.539205 -9.68205 0.5031571 -3.6207235 -1.9783144 5.9419513 -3.1029623 17.321444 6.1225963 -6.6274915 -1.745244 4.1986127 5.805165 5.8833084 -0.95260537 0.14931864 -0.15532613 7.1152186 6.6420817 -3.6883008 -0.052589282 -1.3795488 -0.41250718 -8.299233 -1.261091 2.3941782 -2.9918473 -1.804397 -2.0092614 0.83037996 0.8016719 5.1979985 1.4855591 1.6661878 2.329841 -2.825506 2.9802828 3.615759 -0.53952944 0.54280084 0.2632466 0.33921224 -3.919506 3.9288788 7.4550233 2.2312944 -0.02954913 -0.8863497 0.61771154 3.2728071 5.911697 0.19716468 1.7591951 -3.0382173 -2.6860383 -0.2886565 3.7155542 -2.229412 2.6715202 3.4850252 -4.0653057 1.3614326 -3.9287374 -3.5552363 3.979391 -4.6067734 -4.640548 -1.2778244 0.7378132 3.0697408 -0.42434615 2.916814 5.7505307 1.1066227 -0.28344226 -2.5856133 1.419279 3.8998344 0.45894533 -5.8976297 -3.2261088 -1.8773581 -2.6860096 -2.3919456 -0.3143645 3.4939926 -0.23418179 1.7606225 -2.579313 -2.4984632 0.36408865 2.4000473 4.4403567 -1.020211 1.8224767 1.1225414 3.9139953 -0.038749047 -8.336411 -2.0114756 -0.75272137 -4.037242 -4.4944863 -0.99293923 1.1362919 -2.3903656 -2.0856805 1.9822385 2.308204 4.006878 1.1937491 1.5165147 -1.6648316 0.8326128 5.129795 10.486733 3.9788518 1.1655188 -0.7038359 3.6362388 2.4972003 -4.3758006 -4.6166544 -2.4203956 2.8489952 6.424352 -5.592151 0.40306354 -2.8704083 7.280205 1.3001152 2.5162604 -1.1766126 10.977978 -1.9383948 2.7086532 -7.673983 0.33497453 -3.1363919 4.9723635 5.2768617	1-O-vanilloyl-beta-D-glucose is an O-acyl carbohydrate that is beta-D-glucose bearing a vanilloyl substituent at position 1. It derives from a vanillic acid and a 1-(3,4-dihydroxybenzoyl)-beta-D-glucopyranose.
9815514	0.9694254 3.5221252 -2.2667108 -0.2702359 -0.013012826 -2.6804008 -2.8499017 1.1885487 -1.5354259 1.8359475 2.9774296 -3.6431153 -0.4091646 6.571047 0.741184 -1.721834 2.374547 0.3662372 -3.030852 3.4820294 -3.010589 -0.3025167 -4.169491 -1.336911 -1.2523006 0.8253765 -1.4921474 4.7540703 -0.6288985 -3.3971252 -0.81446344 -1.6260204 1.7233022 1.6548612 1.9460214 0.6337079 1.3823671 -0.38412988 -0.62611425 -0.0884563 -1.8240675 1.8735815 2.2542026 -0.36499715 -1.5513439 -0.8358753 4.2683053 -2.8127828 -0.44681665 -2.196775 3.359889 -2.195479 1.6549264 0.79929084 -1.6566966 0.11997972 -2.2543335 -2.1147282 -3.3582802 -0.656546 1.3777902 -0.46413422 -1.8047125 1.2108259 -0.9032973 1.4511995 -0.85162306 0.9974928 -1.2577705 0.57899284 -0.9599305 1.0372434 -0.4601897 -1.9356668 0.65447676 -2.423035 -3.8588138 4.1583834 3.4038956 3.656054 1.5103484 -2.9345448 -0.49724078 2.602963 -1.1276689 -1.2679871 1.6344593 -2.2384953 5.893768 -2.9676013 -0.921803 -3.4680958 0.04151532 -0.034325108 -1.8122133 3.388809 -0.3129833 -0.39498875 -2.333971 0.09742222 -1.0327605 -3.742305 -3.6088967 0.8764877 2.2414412 0.940502 0.6175084 -3.6202395 -1.2588997 3.8280375 -1.0380907 -1.1971936 -1.6683517 -2.1921322 5.8372073 -0.7368809 1.6649475 -0.3120308 2.4287903 3.3442566 1.3743826 -1.8529829 -2.6080885 0.9286393 4.1838408 -5.704337 5.0402412 3.2898896 0.9011907 3.0793211 2.5498538 -0.21766664 -5.0169306 1.7500153 5.2532854 2.8297997 2.5702016 -1.0334368 1.4578505 3.6784968 -0.70755225 1.4267683 1.9991353 2.366222 4.6175528 -0.53181136 -1.9623945 3.514503 -1.4134629 0.40397936 3.9477541 -2.3711889 -7.124823 -0.3562742 -0.87130356 -1.1040248 2.0314288 0.43621555 1.8810909 -3.7143402 -1.359643 1.1304698 -5.424162 -0.87358844 0.26159415 -4.0843177 6.528156 1.6563762 -2.1675837 -2.0199878 -0.075101495 -0.03578648 4.471301 0.5826267 0.83798474 -1.5551993 0.6843014 2.3828979 -1.7687558 1.9844284 2.5015352 0.9664359 -3.5956218 -4.0254655 2.5576804 -2.5313938 -3.0662498 2.2319906 -0.99210984 0.6355532 6.178758 0.4491722 1.4768497 -0.8930477 -2.717199 -0.5169009 2.2443008 -0.5298179 -0.022730343 1.3434117 3.2533708 -5.151453 1.8760031 2.01493 3.0372233 3.3747678 1.541598 -2.5344126 2.428343 1.8566618 -0.32116318 1.9616961 0.81945956 1.487957 2.2658548 1.5750483 0.54392266 0.5282804 -1.768378 -0.57896996 4.5331116 -6.3733764 -2.678828 -2.0041068 -2.2943428 -1.9631028 1.3287058 -2.890984 0.28187567 -1.4472245 1.5569794 2.373787 2.9175375 0.3058187 -0.4474755 -1.3267398 -1.4950458 0.06871479 0.11028522 -1.1034701 -1.0961876 -6.5573153 -4.9194245 1.0365783 -1.2382082 -1.0700569 3.0997136 1.5749563 -2.091639 -0.45261478 2.0374224 5.166545 3.3546498 -0.047775418 -1.7877772 1.9026332 2.4192274 -2.7509248 0.10071024 -3.3491788 -1.9014475 -1.1252161 -4.3282766 0.11955878 -4.0104613 -1.4330076 -1.5175185 1.6892844 1.5468473 2.674478 1.3611318 -1.9276215 1.2641644 6.568956 4.7422204 -2.1600506 2.2681866 1.6452746 -2.6915174 -2.6754336 -4.7896214 -3.0227246 -4.296482 3.2207236 2.0627089 -3.4436905 -0.2547061 -0.6593701 2.1306415 0.99615884 1.2795534 -0.10293833 5.762669 -1.9304482 2.0516431 -4.639777 0.03335452 0.42411405 1.1221503 2.583498	Cotinine N-oxide is an N-alkylpyrrolidine that is nicotine in which the methylene hydrogens at position 2 on the pyrrolidine ring have been replaced by an oxo group and the pyridine nitrogen converted into the corresponding N-oxide. A minor metabolite of nicotine. It has a role as a drug metabolite, a human urinary metabolite, a rat metabolite and a mouse metabolite. It is a N-alkylpyrrolidine, a member of pyrrolidin-2-ones and a member of pyridine N-oxides. It derives from a nicotine.
107544	-2.6854126 4.7654643 -1.955929 -5.4532304 3.034805 -9.277696 -6.4159822 4.5943613 -6.673937 2.3388577 6.36505 -7.131982 2.7587388 4.7443743 3.8924322 -2.6422467 1.0559047 1.082195 -9.807163 4.653847 -6.970866 -3.1514769 0.3669322 -7.6508794 2.6314604 -0.08167711 -0.8099171 6.209952 -4.0220866 -5.663115 -1.3912244 -2.7397237 3.5120606 2.5515015 -1.7729976 4.761335 2.577558 2.3711007 0.6693481 2.8437989 -3.5361161 2.637498 2.3563726 -4.5391674 -3.715259 -2.8007457 8.122767 -3.020113 -2.9097197 4.760794 7.262067 2.03497 1.9570187 3.0561147 -2.2665315 -1.5674495 -3.0567641 -4.5510607 -4.740827 -0.0368474 -2.399998 -0.21728432 1.1883966 1.0004379 -2.891661 3.4392982 -0.15308969 0.09112248 -2.5979302 3.4675922 0.7642503 4.1560254 -2.454494 1.9810312 -3.6301005 -0.59728205 -4.0138965 4.8026724 5.333028 8.140439 0.47020283 -3.870198 0.57622236 -0.14994532 -0.5199236 -1.6988876 2.119587 -1.372759 7.219232 -1.9985781 -1.4065945 -7.2869115 -2.4109504 2.3534377 1.3552494 1.2941401 0.19112648 -0.18329853 -9.596642 1.0181773 -2.4134881 -2.3741956 -5.0258927 -3.404217 3.8597105 -0.5086891 0.42662463 -5.668458 1.8491119 1.2896463 -4.700656 -5.856728 -5.4187007 -1.6007382 6.5803437 -3.9469266 5.9571953 1.4474857 1.1532756 6.532467 0.5677263 -2.0182571 -6.119587 -1.4759277 9.938464 -6.657255 4.21654 9.21161 0.5998494 0.0685759 7.5500207 1.731947 -7.471268 1.3237222 6.7963543 2.8125334 -4.8500195 -6.296075 2.3467553 3.623062 -1.3661551 -0.9414909 0.9193219 4.949525 12.089639 -7.748812 -1.5604087 1.98423 -7.9717345 1.9661434 11.517482 -6.2653685 -11.942919 2.5414188 -3.0886157 0.49229428 3.785698 0.1968075 0.51730037 -8.508686 -1.5407124 -1.9468724 -4.0779486 -4.3520875 6.8656282 -4.466659 12.168208 3.650375 -2.8515167 -4.9175076 -1.8974022 -1.0437533 6.2643137 -1.1928282 4.134285 -4.9839115 7.5691614 -0.25310466 -9.4387865 -2.757437 10.576674 -1.3258487 -7.1100082 -0.5186712 6.0047884 2.403911 -7.7577443 1.8578722 -2.3399744 1.6566986 9.768473 -2.2422385 -0.047009714 -4.1157665 -6.8945584 -1.622639 3.579668 1.0627905 -1.0614572 -3.1158943 -0.085715584 -12.638893 2.1373727 2.0621943 0.6643852 0.99127275 1.9070473 -1.6327338 8.06828 4.039655 -0.49545777 8.102528 1.4571006 2.1837757 5.093109 2.7901418 -5.034952 3.7716925 -0.09369151 -3.3259616 2.75938 -8.156657 -8.516656 -3.193893 -8.936522 2.2911265 5.888645 -2.3231895 -1.1077039 -1.8170956 1.4985989 11.388794 0.5574378 -4.208366 -3.0769725 0.93181765 -2.16055 0.9049829 2.8264062 -1.705523 1.5519665 -4.194097 -2.7783504 -0.5611404 -0.63414574 -3.4313319 2.8846965 -0.9175122 -5.916093 4.104343 2.7341335 8.209971 3.672141 -0.29683015 -6.6831737 0.8881429 5.76698 -4.50604 1.1919146 -6.4911485 -1.5455512 -4.088462 -5.241611 4.418936 -6.2295504 -1.0885878 -0.9177334 2.7225392 2.4017656 4.1420956 1.437429 -1.5215768 1.4337815 9.240282 11.757305 -5.7169056 3.322063 7.0039544 0.53738225 0.0071613938 -8.609424 -9.098296 -4.807179 8.908734 5.680727 -3.293631 5.5456324 -0.5904914 6.1967936 -1.5079609 4.505615 0.67343956 6.856469 -2.930059 1.2599237 -5.0552626 2.5992107 0.14226748 1.4612426 4.362806	L-tyrosine 2-naphthylamide is an L-tyrosine derivative that is the amide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-tyrosine derivative.
15672202	-1.9573041 5.5459304 -5.253707 -2.9096456 1.5729651 -5.281294 -11.314725 -0.27062726 -0.90618557 -2.1340075 6.6768703 -7.800986 -2.439466 10.117747 0.13077438 -0.43121195 5.192688 -0.3874292 -13.993243 8.328555 -7.978017 -2.1815007 1.0215663 -6.0649323 -4.106528 0.010877013 -0.29087955 7.583271 0.33431795 -2.8341782 -0.755424 -0.10518208 6.078928 9.196308 -0.23169303 6.081462 6.402325 1.8628622 -0.3012334 -2.7194805 -4.1192694 0.48998162 -1.2233489 -7.190242 -2.839542 -4.1228814 7.13868 -8.647776 2.5989544 2.1873076 5.1341524 2.4675934 5.559951 4.1535683 -0.2463303 3.7573867 -2.7411573 -4.04068 -5.987044 -3.7996595 0.7401012 -1.6070592 0.12638745 4.7882996 -1.2929024 -0.060656086 3.4366484 2.2962449 0.37441093 7.0013285 2.018325 4.3157763 -1.803788 -1.7485772 -4.5356483 -1.3835607 -1.5417756 7.6865406 12.122434 8.177301 3.2628653 -4.0204415 -0.81864905 0.97122407 0.5974018 -3.5840394 0.29483312 2.8704247 13.903854 -2.99396 -7.102921 -8.445865 2.1357393 -0.05886981 0.2824027 5.4389806 1.0569184 -0.059906527 -4.170958 4.517972 5.0950594 -5.8863 -6.5527716 -3.5517786 -0.81821066 3.2707245 0.51881814 1.459207 -1.9868253 4.5454683 -1.6804914 -2.7060223 -3.1516283 -4.040061 3.7370474 -5.1509314 -1.0998561 4.760623 0.384294 4.135869 5.627561 -6.669623 -7.0708656 -0.30079108 4.037795 -4.5234356 10.302377 5.70672 -2.238252 1.871775 6.2137837 -2.5432394 -12.2720785 6.6228733 12.575829 5.2320952 0.1982248 -2.4505625 5.135882 4.4086523 -1.7525791 -0.050947614 -0.8673681 3.1549373 7.7409425 -14.076972 -5.637617 5.281464 -6.7840223 0.6216972 5.2458606 -4.026159 -8.582103 3.5196726 -0.69788414 -1.0579813 8.873636 4.432338 -0.76155037 -5.3017797 -2.4169307 -1.3106701 -6.5153418 -1.7381332 2.1345637 -8.123427 13.9103365 2.7951052 -3.2482524 -1.2194705 -1.9241475 -1.3837355 11.951024 -2.6642709 5.02075 -5.6668005 6.297423 -0.45732874 -3.4014482 1.4426848 7.074942 1.7537894 -3.8351972 -4.3881063 8.519302 0.70351 -8.254746 5.8667736 1.8693959 3.393527 10.463951 0.68972385 -0.8610836 -4.636474 -2.7613366 -4.0068555 1.576351 -4.8967676 -1.2634672 0.82154083 4.5144076 -4.1816382 1.5847763 1.1098423 -1.179926 2.794501 -3.2553124 -2.2577279 5.738569 1.4784981 -4.3599334 7.924949 4.9251375 4.6219287 8.260582 3.3135028 -3.2600007 3.1506479 -5.146322 0.87400806 5.246027 -10.360832 -7.709506 -2.2928884 -7.2073865 -1.3115134 5.3005915 -6.806844 3.594864 -2.2772424 4.8917427 11.055939 2.6942253 -4.2293367 0.75888854 3.3781087 0.71896714 3.8360796 -0.6095034 2.5250108 0.5521714 -6.6040273 -4.1203833 5.3985705 0.4781795 -2.6558652 6.75096 3.1339083 -6.862363 -1.147541 2.430258 5.9464226 8.105836 -2.4296248 -8.673563 -1.9318299 4.230139 -4.1401606 4.463749 -6.20772 -0.011698663 -1.6704158 -3.170707 4.031831 -6.0677414 -1.6296282 -1.217581 0.2647163 0.5498746 1.661821 4.9192953 -3.6699579 3.4387128 7.8368497 14.927318 -5.4595366 0.7978902 2.8381455 -3.2322326 -1.646951 -9.9212475 -2.9768968 -5.8579106 6.9174795 3.8363667 0.14861578 1.712796 -2.9998398 1.5645909 -2.4719603 4.107315 2.293428 6.956912 -7.2924676 3.9966958 -6.591234 0.56906855 8.134494 1.8127358 4.530473	Pyraflufen is a monocarboxylic acid that is 2-chloro-4-fluorophenylacetic acid in which the phenyl group is substituted at position 5 by a 4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding ethyl ester proherbicide, pyraflufen-ethyl) for the control of broad-leaved weeds and grasses in a variety of crops. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a member of monofluorobenzenes, a member of pyrazoles, a member of monochlorobenzenes, a biaryl, an aromatic ether and a monocarboxylic acid.
86289494	9.080082 18.325272 6.3228226 -13.2709055 1.5674641 -12.691689 -12.186089 6.7287073 -17.01259 13.770746 27.081215 -13.801873 8.040587 0.60738224 1.9070668 -8.390009 4.8702574 15.501379 -24.281462 3.3965268 -7.1433473 -3.6535885 0.13454989 -21.994137 -11.784235 13.452901 1.4346603 24.050158 -12.294743 -12.724587 0.79549825 -12.669889 -8.881005 9.551795 27.214056 14.348854 -3.54401 25.215168 -1.8099276 10.4438095 -0.027698383 -22.256344 -5.7255964 -7.491695 -20.569935 4.284754 -0.14895827 5.1123157 -5.867747 10.085131 22.044733 10.328724 16.806026 12.013913 9.798353 -16.615658 -1.5032301 -0.58944184 -2.1543639 -9.416384 -0.24257153 -22.155241 0.107864685 27.835077 10.093077 2.7980638 3.48281 -3.8317347 13.001504 -15.89014 5.6514473 -3.0363028 -10.5281 8.0337925 -3.65813 7.6657615 -8.468778 18.52023 7.7213483 6.118717 -10.549203 -0.16509189 4.3332477 19.53454 3.7129688 -1.0118235 4.726213 4.3921037 26.847624 -16.901184 5.4853096 9.1598015 17.245205 -7.0538177 -6.910253 -2.28307 3.575341 -0.12835568 9.822691 11.773218 12.471915 7.88919 -11.849788 -2.7039697 -20.081556 10.647926 3.12536 -0.62293 10.633611 20.24962 -12.285109 3.855046 -23.53335 -6.8044314 2.5499616 6.053891 -15.706524 11.006279 16.233246 18.203066 32.424076 2.4454486 -3.8228228 0.6211816 18.992653 -42.85915 22.858103 30.38865 -4.559489 23.171528 23.428566 -17.024963 -10.294612 9.067918 18.951096 -7.360446 10.627938 2.6452317 27.392345 7.4539247 -8.8277645 0.2569378 4.9094486 10.29939 23.369217 -33.45869 -6.49524 26.920115 -19.356894 -0.544768 3.125679 -0.24640776 -21.208498 3.16586 -7.421136 6.9785037 5.551249 23.721134 33.574333 -5.679784 -23.04131 10.279213 -9.23452 -13.225215 21.656105 1.4143946 8.639006 21.809696 -11.91706 15.746004 7.1766744 19.074419 -2.4544795 3.8307874 -2.3970861 0.99982953 30.422394 7.0511646 -16.606411 -17.738153 0.60086805 7.1590095 -9.535301 -0.87213826 15.522118 6.699273 -5.904601 -1.569613 11.674739 15.995585 4.35516 28.978163 -0.72422767 -3.0456898 1.4557681 8.9648285 9.612002 10.833595 11.022879 6.5487757 -9.178165 1.5016158 7.3222785 3.9557214 9.300122 -11.496028 1.1222632 -7.590201 4.1953807 -0.630959 -11.276944 1.2231784 13.8164625 -20.697119 2.0353565 -5.252598 -2.027973 -10.001723 19.476212 -8.36417 -9.149448 18.23841 -12.885754 8.779764 -38.014114 7.354394 -17.01905 -4.284969 -11.797166 13.176801 8.282145 6.821217 -5.2014093 -13.003024 6.76538 0.4735948 27.087648 -4.709879 -15.715932 -7.4262543 -2.136989 -3.352122 6.462976 -8.42876 4.361122 9.48936 -2.2895176 -1.1959184 -8.013626 25.634272 16.142527 1.6411391 -0.7251959 2.3100386 8.980813 -9.145602 17.136465 -13.893374 -17.906307 -10.581433 9.982311 -9.823288 -4.1545544 -11.145497 12.426711 0.82889414 9.392383 -9.976047 18.816319 -6.7375755 -12.242026 -4.089734 2.5008364 1.9253378 1.1735914 30.107227 -3.531272 -5.533807 18.12494 -8.648729 -9.725453 5.6184473 -12.0345745 0.79343367 19.526585 14.742229 3.9131944 -11.275805 14.104086 13.922133 13.132596 5.4631114 12.264474 -3.764763 12.723099 -7.1112413 4.2569246 1.9975742 3.7038083 7.28088	1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine.
91850664	-4.956355 8.111126 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.083271 6.551408 0.10824731 -6.486122 -11.610264 6.092765 6.210119 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366787 -15.0478115 -6.944566 -10.333953 2.3519666 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.1664486 4.099534 11.65404 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.8342877 -13.337428 6.024906 -2.0362947 1.4981011 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.35718 9.783367 -4.093353 13.600583 3.2138393 20.038912 -0.41594732 -4.75175 13.490627 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957154 4.747697 -0.79038644 -8.881934 -22.732826 13.487684 -0.31028917 2.82367 -13.293354 -9.887864 -8.037347 4.248757 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266824 -0.3122954 6.442786 -2.9663703 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958443 -0.9578761 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.157319 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257682 0.54571223 7.1940475 -17.730225 22.747011 26.900908 5.0258827 5.823395 -4.662907 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.0942955 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.943604 35.48847 10.67499 -15.675986 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779518 1.0429623 1.3834078 -4.3403482 3.0244102 -10.050365 5.018941 -0.652699 9.544186 6.772223 3.7283998 8.288074 0.8703673 9.529584 3.0175488 1.7790236 3.1550963 3.242601 0.31477755 -2.7119968 6.910839 17.615334 6.106352 -1.4076209 -1.6065607 0.8984368 -0.24386126 10.032387 2.6191208 -3.27968 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291823 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754896 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563262 5.1177063 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.8686614 4.464239 -8.240436 -9.28871 2.9734006 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329235 1.51759 0.6351233 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658255 9.897804 9.07403 -0.8350575 -2.4357896 3.9907255 0.6903733 13.142957 -12.096895 -7.104081 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.48164 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.
14385	-2.9439707 4.1412144 -4.168682 -4.325924 3.060525 -5.3732605 -8.628897 1.305679 -1.4942343 -3.5214393 7.158333 -5.2831335 -0.4307878 3.6566372 2.9381514 1.8734823 3.3282185 -0.14316118 -12.771358 5.2973385 -6.3766394 -5.4467134 2.8943381 -6.168956 2.1609156 -0.2203313 -1.0811672 6.7310295 0.13090254 -4.63178 -2.6007628 -4.505117 7.7209187 6.9486904 -1.531507 8.001226 3.014173 2.1493526 1.8859655 -0.6545416 -4.6487064 -1.8742154 1.0628548 -7.726939 -1.0080919 -2.9603512 7.933518 -7.9545107 -1.2502145 5.3013563 5.5402017 1.7054667 7.723997 4.1738887 1.7307072 4.0969687 -5.8477306 -2.6905735 -6.2431784 -0.8196045 0.32340956 1.4525434 1.0301768 3.612589 -2.3117726 2.2791798 3.129635 5.029092 -2.784551 4.459453 3.3475814 5.3089585 -0.6745372 -1.5453205 -3.7080753 -0.90206283 -1.3569732 4.828266 10.394165 8.606747 1.8143332 -4.7253523 -1.1819432 -0.82820886 -0.3239926 -1.8335409 -2.1124263 1.034116 8.952151 -0.19910127 -1.1858286 -5.757187 -0.65092343 4.380716 0.98755586 3.692755 -1.8368742 1.9971282 -8.726015 1.1920986 2.6110787 -3.3988898 -8.083971 -3.2101154 3.3401499 0.07344344 -1.1434253 -2.3506095 1.0329902 1.5801483 -3.3112237 -6.3001146 -2.7755706 -2.6050985 3.3036 -3.3004081 3.0053148 2.5430787 -2.0989535 4.9018507 3.2682223 -7.245636 -4.420923 -2.631657 5.8739166 -2.865141 5.2182527 3.4385595 -0.9797529 0.56850123 3.6391966 -2.0982554 -9.567447 6.4696007 7.525996 4.5209656 -2.1112745 -4.363404 3.828722 4.6782265 0.72244346 -2.2264912 -0.70764726 -0.039407425 6.4444675 -10.608657 -4.083201 3.7850645 -7.314541 -0.79307693 7.2747335 -3.2833571 -8.413307 1.1984888 1.551197 -0.37738532 7.4895706 -2.0906913 -4.243698 -6.1432076 -0.40658337 -2.032723 -5.8177876 -1.9469839 4.144499 -6.564258 13.114421 4.7447577 -4.9720225 -3.778974 -3.6203706 -0.99821365 8.203662 -3.8628132 4.6259007 -4.7868104 3.3275847 -3.330368 -4.962903 0.88653404 5.876989 0.76260304 -5.208398 -2.173589 5.9492245 1.2783806 -8.241928 4.375371 -2.0806763 0.38316432 9.365006 -0.17532231 -0.5900031 -1.7591974 -6.5144224 -3.0766346 3.4313898 -4.1056376 -2.025333 -3.4445534 3.0912771 -10.124375 4.0410724 1.6514859 -0.559551 0.6870837 -1.8334246 -1.5162458 4.7160935 0.0357901 -5.681717 8.646828 3.6717799 0.8158444 6.3799934 -0.1219219 -4.4550447 -0.027152173 -3.6146066 -0.46238568 5.7467785 -8.460301 -7.171939 -1.833261 -3.3084219 0.65829504 5.900296 -9.371587 2.6117742 -4.2938657 4.5321326 8.763033 2.4972937 -0.74564755 -2.7252212 2.2145634 0.44802564 1.0781286 -1.290228 3.686685 0.5321585 -6.649839 -1.9115373 4.123677 -2.7309387 -2.0732121 6.7275515 1.5422764 -5.71045 0.6021814 2.1216676 5.6462035 4.3479304 -2.56771 -7.1964226 -3.0916326 5.2843914 -0.7745907 3.158187 -6.275796 0.34893233 -1.2228684 -3.0646563 5.218628 -7.701975 -2.0100334 -1.6651398 1.8149035 1.8066859 3.6877863 3.8784225 -4.483298 1.8375638 9.840995 10.466803 -7.8306317 2.476666 7.4463177 -2.364409 0.47650337 -10.99779 -6.508203 -3.9199615 6.35179 2.8276217 0.54338574 4.263745 -2.378222 3.1419396 -3.4269412 2.453506 3.146029 2.9748414 -5.923492 5.3069787 -1.2200288 3.0656483 4.2053013 -0.16332772 2.2614236	3,3',4',5-tetrachlorosalicylanilide is a salicylanilide derivative with chloride substituents at C-3 and C-5 of the salicylate moiety and at C-3 and C-4 of the anilide moiety. It has a role as a drug allergen. It is a member of salicylanilides and a dichlorobenzene. It derives from a salicylanilide.
4913	0.12525173 4.090248 -1.4605806 -2.7907329 3.6776826 -3.921536 -4.155941 3.6212826 -6.009596 4.982715 4.8277965 -5.1589475 2.140466 0.26535925 1.9745929 -3.8118298 1.7870295 -0.44166207 -7.3964686 3.2038374 -4.1857634 -3.5107603 -1.5945385 -7.3140097 0.098984465 2.762315 0.21257696 4.2050147 -1.6302003 -6.899771 -0.06964268 -1.833916 -1.0821344 5.309225 1.5415845 4.0627623 -0.16873334 6.533528 0.9276688 2.0531359 -2.6499088 -0.21758656 -0.9985816 -3.0823812 -2.6663907 -0.05372016 3.3183637 -2.4091823 -1.5199013 3.7172909 5.1706495 -0.010499433 2.621008 3.5363169 0.39846307 -2.4086928 0.9565815 -3.954603 -2.6045966 -1.5203681 -0.31951666 -1.5793606 2.280795 3.0272222 -0.1048152 1.7952338 1.0140076 -0.9731389 -1.7568761 2.8813624 -0.2757085 -0.8036298 -4.097298 2.2829313 -2.0300677 -0.32558355 -1.1667892 1.8763858 5.197384 3.5094805 -0.42052948 -2.6158268 -0.8934485 2.0870588 0.63711715 -1.4918518 1.786529 1.2297454 5.5327168 -0.6951061 -0.4322878 0.29707485 -0.71625286 1.4753547 -0.049636442 0.48535833 1.2369137 -1.7367151 -0.3480671 1.6529263 -0.87831986 -1.2066474 -2.896569 -0.13179639 -0.055389166 1.7502215 2.1659942 -2.2543786 0.17577341 4.3992467 -4.838544 -1.7562453 -6.0980296 -2.3079033 4.5888696 -0.8491144 2.4040241 4.2455535 -0.7164681 5.035875 3.4052632 -1.885676 -3.4497147 -0.9136259 4.8948007 -5.9677844 5.696289 4.41353 1.0670142 5.0299034 7.7619796 -1.080525 -6.266796 5.4533195 4.3227034 1.5585446 -1.2360458 -2.0674975 4.834366 2.506951 -2.3663542 -0.107829586 -0.55241287 1.4006974 5.082403 -5.8661227 -0.44337755 3.4367898 -5.2150674 2.1307714 4.8356595 -3.2093806 -5.5524826 2.5422885 -2.6451383 -1.3885813 4.3855133 0.9391123 3.8460684 -4.5638065 -2.8170094 -1.8878467 -4.4288025 -2.5422807 6.2929745 -1.9133328 7.1553316 5.569589 -4.3606176 -0.22660333 1.229536 0.6745844 4.104521 1.8132694 1.5427113 -2.79716 6.5977554 2.865592 -7.028972 -3.5764318 4.9589987 0.21956158 -4.288853 -0.5800019 3.7835007 1.7515953 -4.2825212 2.946502 0.14544451 1.2236005 4.582374 0.7174533 -1.5216209 1.2605963 -2.677878 -1.2754157 2.3712876 1.172469 0.6765385 -0.20456833 -1.0556166 -7.0301886 0.3778211 2.6625674 0.13895659 -0.65396804 2.2454123 0.45988953 2.6630647 2.9777591 -2.7060504 5.7998543 4.9124556 -0.6267583 4.153741 1.939263 -3.462674 1.8996949 0.3750008 -2.1547804 0.20743357 -3.4803367 -5.4433537 1.1785423 -6.370613 0.90843064 2.7814908 -0.4042433 1.3135955 -2.1133242 0.95755595 5.232498 -1.9790885 -3.3657064 0.59035146 3.4282637 -0.23124209 -0.8901862 1.9090471 0.41932106 1.5704309 0.3884984 0.62684745 1.0664184 -1.7568022 -3.4750519 4.2005296 -0.8654435 -3.313649 3.5274382 4.347697 2.1489425 3.5126 1.0609623 -3.3312192 -0.7842882 3.154908 -2.5307682 0.20486054 -4.937886 1.7257814 -2.059136 -3.72486 0.27855837 0.38874802 0.70728153 1.4832985 1.2543901 3.5885046 2.776829 0.1309223 -0.6846419 3.5920784 3.287503 7.2586384 -3.8608263 -0.26105767 2.0081942 1.9858997 -0.33150113 -4.626624 -4.0260506 -1.4096223 4.0948052 3.624104 -0.18902636 4.848504 -1.072428 1.5122478 -1.3124989 3.8668623 1.0996099 4.1010575 -1.7135984 1.8154092 -6.2463026 3.1950247 2.8480926 1.8638995 3.2220767	Procainamide is a benzamide that is 4-aminobenzamide substituted on the amide N by a 2-(diethylamino)ethyl group. It is a pharmaceutical antiarrhythmic agent used for the medical treatment of cardiac arrhythmias. It has a role as a sodium channel blocker, an anti-arrhythmia drug and a platelet aggregation inhibitor.
52937682	1.6894329 5.192537 -2.315401 -6.1252146 -3.5402067 -8.220999 -3.1148875 4.3065047 4.3271623 4.676702 6.915253 -6.697254 -0.7769584 7.968616 5.157408 -2.2572923 12.915492 -0.51371175 -16.946592 5.588707 -3.407802 -16.831635 -5.0637846 -3.711862 -2.1527498 1.290085 2.6977205 11.274006 -3.7618933 -8.704814 0.10452758 -4.2904387 2.7215867 9.351038 7.8362226 4.8579965 -0.6116985 7.6604886 -1.5861541 1.6324509 -5.7395267 3.2934694 6.997709 -8.257688 -3.5721943 -1.7295941 3.0171459 -0.7674554 -2.9391823 9.150736 8.305108 -3.4113061 6.973968 4.96387 1.8658845 6.762227 -5.4819565 2.7443078 -3.0739849 -2.3654583 6.4815216 -6.275934 -1.8561105 9.739967 -5.3215485 -2.7254252 5.325422 7.051184 -0.6859228 1.1887629 -0.48239294 1.0159037 -8.309147 1.167027 0.5611142 -4.0775948 -4.997164 8.53335 7.805899 10.95084 -3.4769495 -5.6204176 -1.3155917 6.7545943 1.6931578 -4.1269026 1.1687654 -2.2288742 10.773251 -3.8592463 1.4105643 -1.3703177 -1.8915746 2.812914 -0.49806654 4.6260777 4.3127894 1.1589954 -8.679103 -2.7262537 2.8073316 -8.590385 -11.439404 -2.1145473 8.403133 3.7059777 -2.7322595 -7.481821 -2.2066844 4.9404216 -7.6325393 1.5404544 -0.07756848 -1.6006888 9.903281 -4.6297793 0.956549 -1.1813465 4.438668 11.430023 4.161298 -0.60913044 -7.3684993 -2.8297744 10.42885 -11.408472 10.936686 5.2837276 -5.324117 7.735733 4.319441 2.087766 -11.645932 5.6942687 14.878353 3.9440918 1.1668487 -0.55039304 12.135071 11.487878 -3.043726 -3.3451347 -1.7393548 4.7828846 9.268795 -10.40084 -8.413705 6.724505 -8.939119 -0.5759785 4.4556494 -2.0353525 -14.658585 2.9987495 0.024372503 0.19339177 10.626123 5.9968286 5.665364 -7.5954924 -8.686499 0.46984452 -5.3545637 -4.0288982 1.0063994 -4.1924796 17.727558 7.0806684 -11.270208 -6.209921 1.3357903 5.4199243 5.503178 -2.4679573 -1.6293281 -2.245132 6.1856103 6.654493 -4.549718 2.3243613 1.4310168 -1.6684442 -11.161588 0.06565346 5.094862 -0.30878836 -9.363379 4.5763 0.7374994 2.4467416 9.46137 3.807088 0.9157475 -2.3296816 -1.341643 0.5537134 8.242092 -0.5014279 1.9279408 -0.03893541 -1.2202888 -5.7085257 3.521866 10.084771 -0.6967677 -0.18976209 6.0038853 -2.4600937 6.5557933 5.961729 -0.11636242 5.595529 -2.8182728 -6.4173946 5.4364295 0.3239652 -4.505496 0.61096895 2.699264 -1.2833035 3.300713 -5.071823 -7.2809105 3.5623097 -8.206667 -4.0449276 1.9036193 0.8076099 2.4507456 -0.0070528686 3.6691256 6.4745884 0.8977478 -3.95795 -2.0836446 2.1351073 3.834931 0.14404586 -3.9441764 -8.417545 -0.41135612 -1.9210293 -8.090928 1.8766471 -0.15884155 -5.568193 2.2711763 1.305764 -4.368983 -2.3767428 5.989754 4.9018626 -1.9516553 1.0645529 -1.7531112 3.1833103 6.9972234 -6.328614 2.012317 -4.2200804 -4.9586453 -6.3653536 -4.47229 2.9187307 -4.6771045 -3.8125465 3.7061546 0.99479645 4.6890354 -1.7724675 4.0479574 -0.37513667 0.20825386 13.209879 10.737005 0.08016282 1.4507606 6.411544 -1.3853927 -1.511686 -11.285161 -4.6519527 -2.299981 4.875486 5.5442386 -7.573628 -6.0710454 0.5738899 10.870316 2.0011156 7.314744 -3.8419356 15.710079 1.1760043 -2.2538583 -13.745796 7.1192417 -2.3166351 5.8857694 7.480257	6-hydroxy platensimycin A1 methyl ester is an aromatic amine and a monohydroxybenzoic acid. It has a role as a metabolite. It derives from a salicylic acid.
44576257	6.873564 11.345623 1.929508 -7.567566 -5.063988 -9.296557 -8.53027 3.41027 -11.962485 9.024646 15.4979515 -7.5703573 7.2257104 4.490155 3.871546 -6.5733104 7.8692975 5.041095 -17.873411 6.328133 -3.076726 -7.0135612 -1.9235693 -9.679258 -8.809155 4.1287313 8.300386 13.985479 -6.397305 -9.56191 -1.3593365 -4.824925 -4.6767716 6.200131 16.49914 9.309377 1.3803549 5.418991 1.2647871 5.304803 1.3168956 -4.747506 -0.82232654 -0.6600956 -7.2134256 6.2149477 -0.63680845 1.2272135 -4.5636697 1.2413212 8.961754 6.7595625 4.2184596 6.102276 0.39954686 -3.2545314 -3.7827072 2.7389572 2.4767892 -6.2573514 1.36867 -7.2738566 -1.1752367 9.818867 0.8389332 1.2639672 5.2838974 1.0121895 5.796187 -10.539465 9.139748 0.942255 -7.385204 -0.12884578 -2.7332664 1.89825 -8.362708 8.315271 4.152687 6.3007193 -4.39507 0.58767205 1.8192016 12.152678 2.7145362 -3.0400586 -5.8944244 -2.0007741 11.106414 -5.319369 4.0350447 1.8253645 7.9760904 -0.38407892 -2.284431 2.81814 -1.9532729 0.051039815 -3.733881 2.1971521 5.5894685 -1.2334454 -7.096306 -3.6817677 -4.5013685 5.114356 -4.1369953 2.2370894 4.0178103 4.655552 -4.483013 -2.385574 -13.3366 -7.3937674 -0.9688421 0.45256966 -9.731083 10.079006 5.70259 11.100659 12.34865 -1.6776458 5.8804073 2.3097515 9.65481 -17.538067 11.016613 12.824123 -6.1050744 8.4323635 9.113481 -4.1916647 -6.50637 3.5417283 9.117539 -6.9764223 1.3926524 -0.80993664 14.624783 5.3455243 -1.1051856 0.5663783 4.150479 6.274983 9.302465 -17.224274 -5.1045623 7.819509 -6.11338 -3.5414088 -3.4354508 -3.0319548 -11.466939 3.8961906 2.8545442 -2.712331 -1.650461 9.446623 14.733779 -3.021496 -12.383005 9.369156 1.9887879 -5.4353113 9.686906 0.47499326 4.639932 11.520586 -3.0260668 4.2980833 -2.4737608 12.777182 -0.67496 4.010802 -4.05505 4.7523065 14.294869 4.9550695 -4.632613 -4.7847533 3.441766 0.69775397 -11.046484 -1.0237837 5.956995 3.0653276 -7.643742 -1.792086 1.5658079 5.9128833 4.7939067 12.12165 3.851498 -5.1786566 6.537557 8.105246 10.716084 1.6616486 6.625204 2.324883 3.3007398 3.6696415 1.5448818 -1.2162027 2.935909 -4.734406 1.7513139 -7.573517 6.7005706 -3.9743035 0.58212936 4.432289 9.010191 -6.7947683 6.7323594 -3.876168 1.364392 -8.086734 6.8600583 -3.486629 -2.2236018 11.507744 -6.038806 4.0609984 -13.726396 5.9096966 -8.426885 0.7457702 -3.8869798 6.6146626 5.2770815 3.3526962 1.4001515 -4.4850445 4.0445614 -4.694153 4.305162 -6.2824535 -8.608219 -12.022351 -5.3700914 -2.1781132 0.95321685 -5.597752 0.8305996 7.053726 -5.695527 0.38923126 -5.0564537 9.925702 9.143417 3.8344405 0.21763948 3.0460396 2.4515302 -7.1061635 11.259709 0.33350974 -9.450374 -6.3410573 5.961497 -8.08465 -5.0796514 -4.496112 -0.34564045 5.136319 12.719687 -1.6361121 8.767167 -3.5436392 -4.021929 -2.820898 -0.14379239 2.600902 -0.39474642 12.744207 -0.7901453 4.392164 5.885171 -4.290588 -9.998185 10.60243 -3.5928888 4.388253 7.7698426 6.709496 0.3051767 -1.3816355 9.246379 8.670554 6.127182 2.0679116 3.469363 -2.6991067 0.59677696 -0.73331 -0.80455804 3.8519418 4.35649 3.120089	17-oxoresolvin D1 is a resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7 and 8 positions as well as an oxo group at the 17-position (the 7S,8R-stereoisomer). It has a role as a human xenobiotic metabolite. It is a diol, an oxo fatty acid, a resolvin, an enone, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 17-oxoresolvin D1(1-).
72715844	5.8276906 22.674055 3.8293536 -9.987183 7.8315587 -28.461872 -2.6112518 18.751207 3.4911418 14.134638 15.337085 -19.188776 -1.9049495 6.5942416 4.627023 -10.027459 6.5267797 1.5743272 -38.08857 15.169098 -22.836496 -20.657747 -19.050295 -23.603626 -17.412352 10.966031 5.29428 21.685453 -10.321793 -16.798807 0.096099734 -2.557582 3.623915 19.758392 21.83579 11.510602 1.0122863 26.721247 -1.2843331 7.90202 -14.8908415 -2.3269944 -5.562694 -8.358914 -25.661797 -0.25018227 5.4436474 2.6862414 -2.9312277 14.820246 23.340994 2.2154498 14.823285 14.26345 21.03282 -8.567253 3.994156 -0.56736606 -7.253096 -15.241462 4.116693 -18.962233 13.542507 23.126665 -3.0351915 -0.8282513 6.1133685 1.3880271 6.8013935 3.5207705 1.2857844 8.185581 -23.278261 13.128885 -2.3000236 2.5400727 -18.456785 12.135149 6.3529873 7.9959702 -13.084114 -11.712341 -0.5856432 12.548301 3.8962045 -4.5070224 14.165974 9.249446 22.482199 -12.666673 -3.824831 1.6295227 9.974901 4.0581865 -5.251217 -0.93766403 14.388268 -3.7402928 7.5041075 6.6876254 13.385295 11.326065 -15.443208 -4.1147885 -5.083516 -0.06554481 0.5651882 2.1556494 8.899325 26.599646 -20.296638 -1.3004937 -16.516323 -3.1609192 14.391411 -4.4187813 -3.0179307 4.875696 15.551931 18.80975 22.1747 1.616444 -30.338589 -1.2823218 12.156716 -27.510897 32.256798 21.129217 -4.9602027 22.606394 19.391094 -2.2236025 -20.14942 21.26894 30.689184 -2.1365438 9.368508 2.1881702 35.95857 14.910245 -5.971965 -5.22759 4.840782 20.338343 34.137276 -31.484587 -9.99705 31.663973 -28.21782 5.549022 18.725582 -0.51723623 -28.052355 6.108722 -10.558847 8.567827 24.988539 27.011795 32.01498 -12.068173 -20.291023 2.145763 -25.121122 -13.896487 11.997229 -11.286458 35.46276 16.171862 -17.867956 1.6759905 8.3709955 16.247604 12.884883 -6.3621287 0.013022885 -6.612271 32.819447 12.855942 -9.704664 -12.048336 3.0466037 -3.3619711 -10.687307 -0.5269793 20.115572 5.1108937 -4.0910854 -3.8748827 6.6751833 4.0576944 18.749567 18.834652 1.7526375 -5.563782 -6.0484014 9.156704 3.953641 0.79220605 0.40916565 -2.0850513 -12.988556 -10.935091 14.439754 18.537363 4.05489 -1.9530184 3.2839937 -3.3457572 12.8830385 14.181206 3.8846111 4.933892 2.8466368 -1.5849625 1.9441731 11.070297 -11.345301 7.1652794 18.313118 -4.0676394 -5.659635 -4.793254 -10.682982 11.908655 -27.241373 -9.199491 -9.002876 4.2905264 -2.7502542 3.1418746 -0.355626 13.785795 -11.050798 -7.9479527 -0.043166637 2.0378199 24.30293 -3.012339 -6.6913753 -4.8478255 5.63436 -1.5944242 -0.29913905 -6.6463127 15.381459 -1.2921727 1.851013 -10.835795 -6.896952 1.9699718 18.966343 7.9592085 3.6603925 3.0077581 -3.0017226 6.5448494 8.991555 -25.16553 -9.110184 -4.5486593 -2.541264 -14.030939 -3.864604 -4.7507463 8.868113 -3.5988922 9.762127 -1.6644459 13.163487 -9.376413 -3.293504 4.622743 13.633492 -0.41316676 23.578712 12.355226 -6.9549575 -16.678951 2.55249 -0.7217331 -2.4473274 -6.611746 -8.048177 -1.0939019 17.271732 -8.908815 0.49761754 -6.047 13.140533 -3.4559202 19.21795 -4.2258396 18.831951 -6.806294 3.3475015 -23.365837 1.0384817 7.652408 10.818089 11.129595	(3R)-hydroxyhexadecanedioyl-CoA is an (R)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (3R)-hydroxyhexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a (3R)-hydroxyhexadecanedioyl-CoA(5-).
20056950	6.372405 8.699509 -1.30896 -1.892534 -5.7594156 -9.522752 -4.0513525 0.37575388 4.261077 10.115633 10.487988 -6.8111134 -2.8882663 10.866196 2.6972563 0.46217555 11.390368 -2.2478929 -12.386274 7.6764064 -8.057648 -13.27611 -11.66206 0.21915205 -9.94109 2.3842633 -0.9926611 14.445276 -1.3981434 -7.2791677 -1.8192902 0.022303253 -0.38018197 6.278535 11.026766 2.2454846 -1.4509101 7.4269056 -5.4602675 1.64534 -9.080538 4.3639846 10.506416 -4.2508774 -1.4351156 -0.3565663 4.1469703 -3.7354205 -5.6963687 3.0211906 9.058088 -6.253866 5.779627 0.45387045 5.835796 6.8918858 -1.3253651 5.540625 -4.821198 -0.81702983 7.5634947 -6.1126957 -3.748066 10.696231 -2.7744615 -1.5585977 3.9605317 4.7087426 2.9301922 -3.7290764 -3.6681035 3.1003006 -7.638354 0.2639471 6.384148 -4.654969 -4.367295 9.763275 5.1838365 5.3096776 -2.749489 -5.699301 -2.0692656 5.9169235 0.9849979 -7.0859976 6.993652 -0.8021213 14.238397 -4.5086884 3.7901583 -1.0671473 -2.9481523 1.7476443 -5.8278317 8.270771 3.2286997 0.018075768 -3.150237 -2.3392973 2.7270346 -8.482513 -10.688635 -1.6646814 4.080312 1.7131549 -6.4666104 -10.350072 -3.590904 10.843479 -11.264556 1.2896397 4.2013574 -0.04736778 11.545855 -3.480431 -1.8398188 -3.5117748 5.502354 6.7691107 4.5845227 2.669358 -10.25861 -2.9762666 9.25379 -12.38515 11.097435 7.4375367 -3.3083138 11.82138 4.393162 2.914885 -12.2241955 3.7450418 12.211951 5.126737 9.09849 2.9658308 11.722598 8.564918 -5.1219835 0.22247553 -1.2989286 5.836415 2.8503587 -7.940909 -6.4101887 7.869738 -3.9571807 0.4104392 -1.6501564 -0.8195723 -9.619834 -0.90568495 4.244882 0.9815868 8.520194 6.208285 6.98364 -3.4052825 -6.326155 3.747951 -10.277207 -3.9897957 -9.770752 -4.6491256 11.4393015 1.5238351 -10.461329 -2.4350407 2.2147121 5.740932 3.596992 -0.1731438 -2.6934247 -4.2732987 4.083851 9.188999 1.0624841 3.2895877 -3.8981202 6.3713202 -11.2358265 -1.7433784 4.911689 -0.41137713 -3.4724114 2.4219666 1.5901093 1.660301 8.657361 8.553459 7.3519807 -6.115457 0.42542803 2.1310074 10.521476 -0.8063147 -2.040903 1.218615 -1.1280738 -1.9070534 7.48346 9.073788 7.6574955 7.4508696 4.192721 0.5887505 4.3895655 9.214715 -0.084700905 -1.0965394 -4.9334874 -6.174138 3.3081954 0.95361644 -0.08332473 -2.809434 2.640165 3.757077 3.0237138 -5.773525 -4.4838796 2.209411 -1.7817014 -9.215202 -0.3992486 1.0312728 0.6089579 2.2408266 0.4693997 1.672662 4.0683317 -2.6242633 1.1349556 3.2949235 5.152666 -2.1543365 -1.8589735 -9.421138 -3.7879813 -0.50182533 -5.312692 2.2874768 -3.2278588 -4.1141047 0.025562787 6.3310647 -0.22543916 -4.700534 3.999591 0.40685952 -2.6881018 1.5148671 -1.0057683 6.764568 3.6263547 -3.5068603 2.8975866 1.7641294 -6.235657 0.7172176 -3.1349432 0.48920736 -3.7805166 -6.2507606 1.4293017 -3.01364 4.4150577 -4.141385 -0.18787318 1.9166653 -1.5032877 6.458885 10.656986 0.7185297 -2.1555398 -4.923859 -2.752816 -5.632349 -7.744356 -6.892385 -3.0562904 1.0027983 1.3441666 -9.18257 -8.750677 -1.4219322 8.51378 3.321825 3.9747624 -2.616457 12.727972 0.5362548 -2.2783978 -9.558591 1.1732635 -0.4002878 3.79485 6.9956884	Cortisol phosphate(2-) is a steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of cortisol phosphate. It is a conjugate base of a cortisol phosphate.
5284421	2.4026275 4.512085 1.5654645 -5.626423 -0.56143034 -3.9388974 -4.168032 2.1533456 -6.363609 4.742367 7.8123455 -5.9721785 3.3543885 -0.1138193 -0.12600286 -3.5086691 2.7740502 5.28573 -8.711014 0.8897149 -1.5384879 -1.4499472 1.469856 -9.314099 -3.3210118 4.414976 0.58501154 9.014501 -4.650967 -4.9480686 0.64664686 -4.553154 -1.9834436 5.10825 8.514804 5.7678037 -2.9986396 10.186463 -0.45134845 5.610273 0.52660835 -7.156983 -1.1926374 -2.3140018 -7.4137616 0.54624003 -1.2890183 1.9634187 -1.0955904 4.810404 6.563363 3.4884143 5.9141293 5.372934 2.6137786 -5.3901715 0.15392251 -1.2688049 0.09820442 -3.6168122 -1.1062373 -8.667116 -0.80777574 11.331851 4.003052 0.42645845 0.30660117 -0.7472001 4.5543313 -4.5975947 1.3578187 -1.4139352 -4.158231 3.5593977 -1.3552289 1.3268398 -2.6144547 6.9951515 2.747991 2.140601 -4.9570074 -0.61137426 0.8753815 7.9701333 2.2129214 -0.39096612 0.08446425 0.511201 10.076213 -6.54827 1.9234127 4.941588 6.8663564 -1.1325759 -0.29287928 -0.78466773 0.9894144 0.45283568 4.387027 4.1751213 3.7044704 1.7462054 -4.7434316 -1.2121999 -7.331646 5.639841 0.98795366 -0.9885349 3.7263095 7.5872707 -4.1444306 2.8640838 -9.09518 -2.7060869 -0.4321427 1.1306586 -3.5264156 4.799112 5.275661 7.300218 11.3332 1.7109089 -0.36911774 0.07835054 5.917312 -15.359634 6.990178 9.584662 -1.2021337 7.936526 9.63947 -6.6663613 -3.9973974 3.777971 6.366018 -2.791938 3.3987255 2.2345738 10.829429 2.8109257 -5.026383 0.8410734 0.22779927 3.1676679 8.44506 -13.441622 -4.236746 8.602568 -7.547084 0.6253661 0.40564746 -0.72758603 -7.8408933 2.9785483 -3.268969 2.5693648 2.4965038 8.11501 13.223878 -2.4394698 -10.336919 3.4886923 -3.0940874 -5.5877233 7.5429783 0.6853726 3.8680205 9.636897 -4.8130817 6.0240397 3.1217244 7.395811 -1.3221375 2.9077694 -1.04331 0.5167948 10.944733 3.911948 -8.552338 -7.9870667 1.3084354 1.8625306 -3.4466202 0.87253666 6.550123 2.7063043 -3.7099316 0.17525597 4.2064204 7.0153284 0.9342061 10.157342 -0.41727132 -1.6499661 1.0997157 2.4783049 4.180656 4.7224956 5.0272374 2.4072237 -3.3832622 0.9704216 2.8030057 1.8639647 1.9830903 -5.29978 0.959539 -0.86850315 1.4434 0.2069935 -4.4377456 0.9826038 5.267179 -8.968602 2.210952 -2.5681462 -2.9381514 -3.6047957 6.7631936 -3.1475894 -2.8023098 7.1424623 -5.12848 4.2423315 -15.131944 3.5772972 -4.896981 -0.28871775 -5.086403 4.7899175 3.1202347 1.9902327 -3.2354195 -5.0151453 1.6807677 1.2655088 9.132227 -1.5638957 -5.3939543 -2.3034456 -1.871665 -1.2798388 2.4325318 -1.9362789 0.19698271 3.2593083 0.8157579 -0.88262427 -3.9155867 8.717515 5.9918165 -0.6942149 -1.2333772 0.7453624 3.1500173 -3.3223746 6.64405 -4.541581 -6.5313973 -4.597376 2.4090836 -4.951771 -2.564012 -3.2229939 3.9401422 0.912807 2.361156 -4.5757103 6.7903805 -2.342447 -4.6605997 -3.5723937 1.2883352 2.794099 -0.87210333 9.877874 -2.0899394 -1.0067751 7.066407 -4.198394 -7.056607 2.5637197 -4.0882106 -0.086212754 7.099314 5.5727887 2.4098158 -3.38062 5.9992237 5.5644803 6.2873673 2.2043352 5.41451 -0.8339321 3.5972707 -3.680666 3.950984 0.21279326 1.7768974 4.1123652	Methyl linoleate is a fatty acid methyl ester of linoleic acid. It has been isolated from Neolitsea daibuensis. It has a role as a plant metabolite. It derives from a linoleic acid.
91666422	4.40069 8.966606 4.381728 -14.221593 2.0879908 -8.901615 -6.3634844 8.837987 -11.529782 7.1275687 12.095245 -13.108678 2.995974 -4.4691167 -1.7095941 -6.8890085 -0.6331489 9.978053 -17.69417 -0.3250671 -8.93256 -6.668746 0.089285284 -21.990019 -5.2006807 13.3322 2.7702014 15.215149 -9.936562 -9.912212 2.897255 -9.571989 -2.4885705 10.240598 14.471259 11.29446 -7.886006 22.432003 -4.27289 12.070605 -2.2220721 -17.0486 -1.3237677 -3.270981 -16.766321 0.9810134 -4.303824 6.402153 -2.4425657 11.7415695 12.243587 7.648104 11.414204 9.359807 7.601612 -12.510821 2.5400484 -0.019342303 1.4141455 -7.1610527 -2.3737426 -18.55088 2.9218419 21.625101 9.952912 1.2857335 0.22995432 -2.448749 5.520462 -5.976161 0.42988038 -2.9223602 -8.248409 8.678043 -4.275662 2.237154 -2.9298387 10.648692 3.2046738 2.6224082 -12.535442 -2.069755 2.0097601 14.053139 3.8060992 -1.2586002 4.6851425 4.2299137 21.676346 -10.768816 4.994613 9.919632 10.327416 -2.8130558 1.2957308 -0.92680705 1.1424673 1.3504755 7.7029796 12.60969 9.338585 7.6428146 -9.189558 -1.7951709 -13.299888 8.661927 1.2127237 4.460499 7.131696 14.817538 -9.748469 7.9030366 -15.360341 -4.6301203 1.9257092 -1.9485569 -6.3299828 8.9039755 10.9129 17.682514 21.033163 6.5705886 -8.66676 0.325197 9.204452 -27.06092 13.054358 20.49748 -0.4752122 12.112413 19.818312 -11.426137 -6.916758 7.2396846 12.655102 -6.624688 6.867659 3.318153 23.66731 -0.12444256 -10.781356 2.180972 3.3205552 9.483956 18.814041 -27.184828 -8.828909 18.647024 -15.757212 1.1224147 3.9538074 -1.3742232 -13.190361 6.1930723 -8.593667 5.0706463 8.204934 17.748896 26.005308 -2.5722682 -17.933182 5.254509 -8.801506 -13.020134 14.345089 2.737188 9.669397 15.636988 -7.896882 12.7176 5.7063975 16.398888 -2.564618 1.4630795 -5.0452876 -0.40263915 24.448183 10.021946 -21.371925 -22.32148 1.3865589 3.0892034 -8.999541 3.275872 13.186311 8.289887 -3.5656006 -0.38909614 9.688518 15.762732 4.319518 22.190392 -4.8114266 -2.416811 0.6786599 4.103372 3.382908 11.264954 10.018495 2.8410518 -8.478639 -0.94888765 6.020697 4.969331 3.9017506 -13.028717 0.74404734 -1.1079348 1.7730223 -0.19925314 -6.7445407 -0.21647605 9.810296 -16.391472 1.0746708 -1.6694682 -10.208009 -4.556469 14.457963 -7.1890154 -5.9000406 12.248609 -8.399026 8.732327 -30.722729 4.939072 -10.253401 0.28956854 -11.293941 13.701808 0.827919 2.5083547 -8.482665 -7.821342 2.603745 -0.6976868 18.192114 -0.030132558 -9.569616 -0.7579726 -2.4130352 -5.9418383 6.269244 -5.1543183 6.6381073 7.9116645 2.0733383 -4.8414073 -7.913026 16.175802 11.675885 -0.80015284 -1.407032 4.995356 4.0092583 -8.054574 12.783024 -11.305224 -12.663219 -7.69062 4.004508 -10.198916 -2.8849633 -7.177017 9.278926 0.6798115 4.144718 -9.53943 14.6769 -6.324884 -8.847118 -7.044998 0.4162803 3.737344 1.2794833 20.89153 -6.4026384 -4.868324 13.283682 -7.4835434 -10.073076 1.7169737 -4.8409634 -1.7783834 16.59371 8.657016 1.648473 -1.954023 12.754783 11.693231 13.957366 4.0231795 10.927763 -1.8109803 6.0627856 -11.079712 8.424772 0.5260646 6.684108 7.3758397	N-(11Z)-icosenoylsphingosine is an N-icosenoylsphingosine in which the double bond is located at position 11 (the Z-geoisomer). It derives from an (11Z)-icos-11-enoic acid.
71384704	4.44168 6.035638 2.5147662 -10.35965 3.4695017 -6.2231364 -4.2108316 9.057436 -8.261896 4.7742376 7.8590536 -12.660424 1.525898 -5.8689175 -3.4520555 -6.024492 -3.0490565 8.260476 -12.540866 -1.9613202 -8.280814 -4.8692107 1.3153665 -19.23419 -3.2798257 10.931132 0.5541227 11.292426 -9.074842 -7.6110306 2.0000339 -7.4135084 -2.2724993 8.379312 9.014142 8.314988 -7.933293 20.69264 -3.7672472 10.828714 -4.0022697 -12.960209 -1.0900705 -3.7076256 -14.320398 -0.76283264 -4.622121 5.5268693 -0.45444715 10.251107 10.101255 5.967893 7.9799128 8.148329 6.7814507 -10.900162 3.5557408 -2.3750463 0.9591568 -4.2026596 -3.339307 -16.942968 2.1920094 18.930874 10.255693 0.74342513 -1.3106697 -3.0913963 5.051702 -1.9172256 -1.0258571 -3.5944302 -6.7795696 9.622751 -3.368005 0.90880656 -0.9896627 8.945712 1.9357384 2.181793 -10.467881 -2.3699903 1.285012 10.263326 3.4406726 -0.94805366 6.263706 5.353992 18.541887 -8.84227 4.289066 10.107843 7.820629 -2.1730626 1.8226113 -1.3144475 2.3562427 -0.8449113 8.973393 11.653336 8.098451 7.191035 -7.175091 -1.0591693 -13.440005 8.167138 2.6229818 2.8419914 4.425081 13.798995 -6.3498693 8.428205 -11.964886 -2.3380785 1.9291294 -1.1290187 -2.291171 6.084769 9.274797 13.284012 16.800875 6.100573 -10.883682 -1.4806815 5.0421295 -20.511946 9.711656 15.3404045 2.6239543 8.877701 17.37185 -10.528011 -5.799543 6.5963244 9.994447 -3.6760793 6.561784 5.4366326 19.26481 -1.5110922 -11.055921 1.6211178 -0.42750326 6.9449124 16.245352 -22.212658 -7.318121 15.492305 -11.554132 2.938408 4.9034367 0.13168533 -9.581577 4.656398 -8.4661045 5.6051726 9.343302 15.941052 21.55792 -0.6345883 -14.618534 2.9795392 -8.84479 -11.353303 11.630536 2.2189832 9.195206 13.667851 -7.2117925 11.274857 6.7428913 13.74629 -2.8052795 1.422734 -4.159638 -1.0269197 20.114729 7.9224977 -19.068226 -20.3759 2.02034 2.2901454 -7.323547 2.4092553 10.978476 7.0939817 -3.059776 1.6625307 8.192748 13.791278 2.5615396 19.053259 -5.1882133 -0.2477013 -0.74086773 1.3950149 1.1651933 10.888014 7.555872 2.78537 -10.440599 -1.7627009 4.7184124 5.5473537 2.6719382 -12.05766 1.1232913 0.6653943 -0.28389257 1.7697463 -6.5472946 -1.7324247 8.482065 -13.873629 -0.21256799 -1.2109492 -10.935824 -3.0760758 13.200352 -5.8615522 -5.3073006 8.805184 -7.6169376 7.228054 -27.90214 3.3493042 -7.5054374 0.96159583 -10.193418 11.155358 0.20051914 3.1659672 -8.253275 -7.9948363 1.6881607 1.082115 17.454172 0.7842104 -6.551353 1.6953405 -1.4082724 -4.6955533 5.9534254 -3.8211865 5.8240204 5.3857884 4.1773963 -3.9105396 -5.9040084 11.031737 8.6554165 -1.6353233 -2.1017828 2.816402 1.7050661 -4.7914653 8.808396 -11.269537 -10.272833 -5.9887137 2.7854505 -8.387411 -0.709103 -7.3412395 9.127747 -0.2278385 0.17579713 -10.872061 11.524085 -4.6929235 -7.2966065 -6.668252 1.7185497 3.5885556 1.5475996 16.39781 -6.7942705 -7.065111 11.612304 -6.094031 -8.072638 -2.2667906 -4.605122 -3.595799 13.349975 6.2810674 2.8683944 -1.5949981 9.311106 8.255844 12.467971 4.3268256 9.895816 -0.48827466 5.481239 -12.182319 8.585335 -1.1054611 6.1965685 8.501829	2-hydroxypalmityl palmitate is a palmitate ester resulting from the formal condensation of palmitic acid with 1,2-hexadecandiol. It derives from a 1,2-hexadecanediol.
44483163	-2.054856 8.512182 -5.5942273 -2.0493054 0.5142766 -11.283929 -11.086449 5.860178 -3.0817146 7.6554155 4.873405 -7.7856226 0.7292473 8.783902 4.5811086 -1.574972 5.008491 2.3099546 -12.939044 6.1768193 -8.071262 -4.4827704 -3.7943473 -6.8763843 -0.031507 -1.9858192 -0.20734772 10.522753 -2.7699244 -8.759189 -1.2998654 -3.0345998 4.3619103 5.8379765 2.5119464 4.087033 4.221028 3.7193508 -0.41226047 0.80489266 -4.577366 5.298716 5.4674807 -2.6736407 -3.9819386 -5.7201576 9.923109 -4.9570475 -2.0427158 4.2597003 11.3444 -1.122715 6.927803 2.305542 -0.5360944 -2.4410782 -4.6105595 -6.097887 -6.2851663 -0.34755832 2.4633477 -0.5150383 -2.1009407 3.0428772 -4.1787066 2.772669 0.5314168 3.6794102 -0.47926065 2.6337752 -0.759925 4.195879 -4.5808635 1.8459028 -1.4157485 -1.7095773 -5.948879 7.373372 7.5438747 10.219293 0.51449823 -4.6417007 3.470617 3.3876846 -3.0342426 -3.7614226 4.567902 -3.2375007 9.881459 -5.8205495 -1.1779866 -6.683799 -0.30559087 3.2237911 -2.4515338 1.2420926 -0.22545806 -1.5120947 -8.684695 -2.7969275 -4.908826 -3.8701606 -10.156048 -2.048572 9.010692 0.2135124 0.5677853 -7.1676216 -2.3867533 5.846011 -3.9061174 -5.9879465 -4.7206264 -3.6166842 9.71632 -5.5832114 5.8198447 4.0210333 4.9175615 6.321042 0.8798274 -4.6699557 -7.675475 -3.1035707 12.009086 -8.182512 12.969048 7.280287 -0.5070824 4.532124 9.06398 3.7162566 -10.867983 5.678915 10.738894 3.0572124 -1.5889934 -4.830541 -0.29928014 9.489971 0.29061884 -2.640376 0.087959975 5.871935 13.155259 -4.3923383 -2.9660401 5.4822145 -10.07584 0.39908212 13.192992 -7.6969056 -15.916631 2.0670424 -1.770011 -3.7620978 6.747039 0.10500358 1.9735014 -8.76929 -4.419302 -1.0989994 -10.105364 -3.1072927 4.3829103 -8.039844 16.601065 7.087747 -8.609949 -7.56234 -2.5820994 -2.726272 10.7640705 -0.84805614 4.4333105 -5.930363 3.2631702 1.2189771 -4.8748326 3.9125826 9.537817 0.63505965 -5.5769377 -2.8460956 5.3924417 -1.4776381 -9.881968 4.018482 -2.4374251 -0.49456817 11.968285 -3.3363383 -0.8169028 -2.1760683 -6.659838 -1.1820171 4.203443 0.01750268 -0.38172382 1.6022701 1.7542156 -15.249495 1.4514741 6.219123 2.6673656 5.252678 4.2663035 -6.2854958 9.249844 5.191974 1.1149216 9.11212 4.227427 4.271896 4.7147894 4.865892 -3.680511 2.0925336 -3.1529126 -6.366752 4.2959356 -14.769339 -9.193426 -3.8278093 -9.942147 -1.1251256 5.9053354 -5.7099366 1.4119389 -3.941423 3.023893 11.143667 4.374651 -2.7968643 -3.7277029 2.7925816 -0.60927653 0.38615087 0.62980837 -3.0440602 -1.481761 -9.492287 -7.9244685 0.44069874 -2.303194 -5.027687 4.783469 0.4939205 -9.384624 -1.5579776 6.854195 9.278194 4.8836846 -1.3214623 -6.1564517 3.4524028 6.9396577 -6.7961087 -0.034692153 -6.5177574 -3.376808 -3.5327706 -8.269377 2.9307218 -11.251095 -2.6369176 -2.9330904 0.4283342 1.9151812 7.0496345 3.6174326 -3.442945 0.7982408 9.250616 14.781389 -8.220445 3.5807638 5.212926 -2.528949 -1.4732393 -11.806617 -9.356142 -4.340623 9.561487 3.9145904 -5.8498073 1.975703 -1.4275266 5.1850224 -0.6965752 1.082989 -0.428052 11.103712 -4.228865 1.5652554 -8.53733 5.348589 0.95066106 -0.71483356 6.336865	IWR-1-endo is a dicarboximide having an endo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group. It has a role as an axin stabilizer and a Wnt signalling inhibitor. It is a dicarboximide, a bridged compound, a member of quinolines and a member of benzamides.
20977167	0.7250125 0.7915658 -0.352779 -4.847714 -1.788896 -3.3436837 -0.323955 2.3385398 -2.0972986 1.4466128 1.2322166 -6.1620245 -0.11204021 0.58591545 -1.712978 -3.0723612 -1.3685281 -1.4354341 -3.0626824 0.7492598 -5.1669416 -2.7123232 -2.6698573 -4.9500313 -2.0527449 1.6715126 1.5058563 5.604379 -2.4357255 -3.7079077 -0.61939526 -3.2061715 -1.6557258 3.939202 4.277278 2.563207 -1.5176859 2.9960444 -2.3873625 4.2012205 -0.2766611 -2.918549 -0.18799566 -1.7793255 -5.751384 -0.01736492 -0.06918077 1.2319629 0.05648277 3.2977169 3.0211751 0.19529283 2.037865 3.1841707 1.9245816 -1.4512699 2.3438368 -1.318698 -0.5960725 -1.764563 -1.0458276 -5.1048703 2.5322561 5.4651437 -0.1689874 1.4992541 2.5431743 0.39569962 1.2867929 -1.3614031 0.3267651 2.7557838 -4.9226775 -0.21586041 -2.8579323 -0.9350835 -2.2448738 2.4495387 0.9837445 2.6902845 -2.7456024 -0.15812871 -1.1571637 2.6217582 1.4732351 -1.9729947 1.359277 1.8426337 5.2087145 -1.1334848 -1.282119 1.7833884 0.4145848 -0.3078002 -0.8778219 2.61535 -0.5006441 1.2955126 -0.58903205 1.9406545 1.4286928 0.87766635 -2.016451 -1.4725472 -2.9651115 1.1682832 -1.99776 0.043888196 -0.19831997 3.5088952 -2.6937873 -1.3097557 -4.8834777 -0.04732752 -0.29819077 -0.6116887 1.2187395 1.5764308 1.7374156 4.448232 4.1200166 1.5975913 -1.9165239 0.9199698 -0.9324044 -4.839229 4.179212 5.6323023 -0.60591537 0.28648847 6.59162 -2.6804423 -3.741477 1.3664565 1.2878772 -0.9709229 0.020880781 1.463821 7.961749 -0.87792456 -3.1271248 -0.085148565 -0.80558646 3.5195215 3.3561234 -7.259727 -1.173434 2.3631423 -2.504286 0.5878222 -0.9696447 -1.3086154 -5.7450314 2.4155257 0.5701021 -1.830017 1.9613699 3.397878 4.246537 -0.33717182 -4.307337 1.5864322 -1.2560369 -4.8051853 0.5389066 -1.9184766 2.6188657 2.9606879 -2.6607962 1.2869726 -0.015975058 4.520771 -1.1098416 1.6180254 -1.523112 -3.103224 4.263274 4.200166 -5.024342 -7.8036847 3.1866188 0.43257552 -1.5865327 1.8656764 3.228444 1.7594253 -1.9605433 2.7775693 1.4824407 5.5719433 2.5657444 6.277348 -1.4565966 -2.1017919 -1.1859083 -0.6449182 1.1304199 2.899569 1.40606 0.14282025 -2.5110183 0.5535874 1.9308912 4.181799 -0.60362655 -2.2674253 1.7387398 0.31956387 2.0065799 1.3670955 -0.6808239 -1.6212609 -1.4867394 -2.5682664 -0.13514197 -0.4918722 -2.4354568 -0.6694466 2.7029307 -0.10322721 -1.2411299 0.79108435 -2.8300807 1.7876074 -7.452316 0.26145285 -1.1247696 1.8489012 -3.7181704 2.7883177 0.867393 1.2202748 -3.2926624 -2.8734841 3.6738567 -0.47048432 4.0745993 -1.0670953 -0.44900036 -0.27230754 -1.2143959 1.5927845 1.2230219 -1.2212104 2.4311535 0.25590336 -0.54366034 -0.021305606 -2.5782485 0.23018068 3.3466227 0.35582274 -0.34552887 1.9089631 -0.57011694 -1.0132074 2.8337898 -0.95628667 -1.1927671 0.065166116 1.6646059 -1.747891 -0.67023194 0.21870846 2.2882614 2.9524374 0.96990293 -0.7388073 2.7840734 -1.6095229 -1.0612597 -2.3594441 1.7161787 2.1600528 3.3062434 1.3428404 1.8975934 1.005085 0.087917924 -2.0193706 -4.3579383 1.0580281 -1.2963177 0.071847945 4.286604 0.51795816 -1.2520268 -0.6222958 2.682476 1.1676242 5.677866 2.5090396 3.2442408 -3.4038303 -1.8203222 -5.8342004 -0.06747246 0.55994153 1.6417217 2.197756	4,8-dimethylnonanoate is a branched-chain saturated fatty acid anion that is nonanoate with methyl branches at C-4 and C-8. Major species at pH 7.3. It is a branched-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 4,8-dimethylnonanoic acid.
11230	2.6840034 2.1575928 -1.6572499 -2.0885682 -3.0911329 -0.7229773 -3.3883462 -0.84714574 -0.11111809 2.756712 2.977629 -2.9106424 0.80273926 6.7796264 1.3703079 -0.025493115 3.325489 -1.6485786 -3.3184955 2.9516056 -2.8637128 -3.2482414 -3.7294335 -0.03771823 -3.1409552 0.18472634 -0.4906231 6.0750875 -0.61898243 -3.011447 1.2095265 -0.8333196 -1.4046552 3.1323118 4.6628146 0.87900674 0.092852965 1.7803763 -2.8737578 0.37985983 -1.6141307 1.2292061 4.938973 -1.8821232 -0.32606333 -1.6477405 2.1337647 -1.2868625 -0.4182992 1.8445435 2.983787 -2.6062512 0.8692709 -0.094856545 0.12081899 2.9615467 0.36261538 2.0060635 -0.78622764 -0.2276887 2.15759 -3.5712826 -1.1260571 5.6437254 -1.670959 -1.052025 0.38378257 2.449025 -0.74803805 -0.48990753 -1.5104625 1.7425536 -2.6974094 -2.5940375 1.401112 -0.8442737 -0.14328903 4.2937474 2.9115 3.766536 -0.3406228 0.47285333 0.72524047 4.090382 0.73930836 -3.2436297 1.5239419 -2.6109724 6.787426 -2.6769817 -0.3080587 -0.6045753 -1.8140078 0.58073574 -0.7992759 4.3293896 -1.2631416 2.2325094 -3.0761294 0.4791202 -0.082709506 -5.332313 -2.3464518 0.44481573 2.1563523 0.41313517 -1.893622 -2.9411325 -1.9865997 1.8450354 -1.7386918 -0.13121274 -0.3283214 -0.6820237 2.924687 -1.3766975 0.8614327 -0.2567994 1.1555862 3.077123 0.3998007 1.5467451 -0.98276067 0.5848589 2.723159 -4.338326 3.4008687 1.3430119 -0.3601748 2.8019402 2.3314106 0.69444966 -5.758285 -0.038400933 3.168242 1.6911328 0.712283 1.7667137 3.9933128 3.0996094 -2.4625616 -0.22457963 -2.0761216 0.8261993 -0.38618225 -4.053957 -2.4680197 0.7560586 -1.7700179 0.090516284 -2.7841403 -1.692295 -4.901133 2.1901007 1.427354 -1.7495589 0.83980674 2.1342156 0.85458815 -2.2584972 -0.5970278 0.1832845 -2.4069037 -2.2541528 -3.0116718 -0.053441934 2.0944967 1.1538091 -1.2218585 -1.4508183 -0.70978266 2.2716358 0.034237444 0.6095017 -1.3654423 -1.3159873 -0.52639586 3.2472692 -1.4790139 -0.0028023943 -0.02079989 1.6576006 -2.2199466 0.24763027 2.335354 -0.751549 -3.028234 2.947162 -0.81541264 1.8781543 2.8368134 2.3779116 0.6525509 -3.2350996 1.0034169 -1.028425 2.3092966 -0.8974206 1.0571545 1.6368347 2.0270596 -0.0042970106 1.9559317 3.010679 0.5420814 1.7190037 2.3176556 -1.3802773 1.692807 2.4321127 1.0755101 -0.6982839 -2.204577 -0.9080924 0.77385956 0.72950184 0.46589196 0.53060216 -0.3226875 0.64009917 1.657757 -2.5629165 -1.4659863 -0.8372328 -1.4816192 -2.6600828 0.21334319 0.37800917 0.36583632 1.2269931 1.1775339 0.94328994 2.0091958 -2.4704213 2.5496094 0.8101846 0.080051 0.35314742 0.40820774 -3.4364696 -2.199868 0.04725144 -1.1824648 0.79445344 -2.0317926 -1.00157 -0.5469764 1.8718724 -1.4799653 -2.5169933 0.25289243 1.4548478 1.287249 0.5510268 -0.36081767 1.3849943 1.5514944 -0.52733237 1.914444 0.18948506 -3.07525 1.3092537 -3.4542296 0.282968 -2.8634043 -0.94573784 1.1928494 -0.80422366 0.72758365 0.10374982 0.7482581 -1.3128886 -2.2777514 4.0831094 1.9360058 -3.3758624 1.3620486 2.298219 -1.0373062 -3.070148 -5.110668 -0.7536104 -1.9947531 2.499272 1.3199508 -2.9237814 -3.8992453 0.81720716 2.319686 1.7092204 1.1339725 0.17713097 4.9707155 -1.0111946 -2.9202895 -5.5393715 -0.22899759 -0.5431981 -0.3236829 2.4645264	4-terpineol is a terpineol that is 1-menthene carrying a hydroxy substituent at position 4. It has a role as a plant metabolite, an antibacterial agent, an antioxidant, an anti-inflammatory agent, an antiparasitic agent, an antineoplastic agent, an apoptosis inducer and a volatile oil component. It is a terpineol and a tertiary alcohol.
92136204	1.2057077 12.505956 6.6338844 -5.9253554 2.1405532 -21.653967 -2.8584952 3.714823 6.140308 5.2971272 5.037607 -10.373627 -6.030811 2.9314046 1.9966307 -5.526699 4.534173 -1.5923362 -28.806206 8.764976 -8.98782 -14.62817 -6.913877 -13.8831005 -10.861707 6.5107203 1.4992633 11.2961 -4.0247946 -11.188011 1.9823734 -5.8087687 0.4322122 12.317093 20.271189 4.67913 -6.985314 19.143229 1.5110116 6.198764 -12.998371 -3.1201181 -2.3126569 -3.1506405 -11.422485 -0.18906955 -2.1974359 8.620183 -1.3056854 23.221893 12.57943 1.4446328 11.853919 4.473398 16.907433 -4.1943808 -0.6934042 5.0962386 -3.5803816 -3.4912646 0.81101185 -15.602212 1.9563547 15.286682 -0.6619728 0.7116256 3.6671376 1.245362 4.175403 -6.9733343 0.5348941 4.4016013 -12.335665 9.089882 -1.7747762 -4.6039968 -15.614444 15.645624 -0.7880947 4.6831775 -11.980207 -7.9655924 -3.983029 7.8636456 6.2628655 -1.3196846 11.231786 6.7751045 16.721653 -9.67498 1.7343824 3.4907584 4.154615 1.702234 -0.2796026 -4.297149 10.846167 1.8501234 5.709368 1.803987 11.866258 2.6754541 -14.898748 -1.4723276 -1.0223913 7.208989 1.9660431 0.63577 2.6338396 11.451314 -8.508014 7.00162 -3.559197 -3.6911597 12.68972 -6.076232 -6.1624427 7.065433 14.0748825 11.619127 17.592001 4.1296716 -15.152399 -5.0050936 7.713212 -29.125738 19.787935 16.323898 -7.9350705 13.4519005 9.21107 -1.6416016 -13.057821 16.805105 25.390635 3.4183366 7.51362 1.3940655 23.42567 12.528629 -12.406698 0.82823634 1.7998024 6.1938562 28.36475 -19.06547 -10.300229 21.698988 -16.849077 4.4582253 11.393848 4.173699 -14.03612 4.874912 -4.886958 9.031067 20.506016 17.56113 29.422487 -6.0572414 -25.122646 2.738184 -11.050365 -7.925299 11.156369 -2.3874373 30.690588 13.4807205 -13.147375 7.191045 12.099255 17.05147 4.6903057 -1.0356715 -4.6158757 0.83693457 22.710619 14.458852 -12.464823 -11.774849 -6.9706373 2.6206405 -13.546887 2.2674878 7.705589 0.6496052 1.2971449 -5.137175 5.6799207 5.343231 7.7617326 16.736397 1.0119565 4.7539454 0.56183803 5.793164 3.7460775 7.7332587 5.065938 2.8948152 -6.2402625 -1.9007094 7.4921193 14.966131 5.6030045 -5.9000072 -1.8071578 1.2709707 -0.72831243 9.503975 -2.4646063 -3.4501095 -2.4696953 -10.986918 -4.473248 7.611346 -7.5069194 -1.9945779 13.566786 -7.795207 -4.8516245 4.2033644 -5.919707 12.826268 -18.84244 -5.564681 -12.650312 3.2676027 -1.5969626 7.1711693 3.3372076 4.4339333 -2.1971068 -5.238042 -0.17299682 2.659513 21.834839 -0.1044835 -15.819443 -4.9539933 -3.4396775 -3.6233485 2.1030447 -3.4588962 10.750939 3.1611698 2.9455445 -7.567815 -4.383858 4.5009027 7.8390336 2.2562652 -6.722143 4.1213098 8.495734 5.4293756 5.73694 -18.537148 -10.874699 -0.35396087 -3.3592303 -9.841017 2.4452474 -4.744522 8.092114 -4.069817 5.865744 -1.438443 13.19372 -4.7637024 -3.7067103 -1.742596 3.330393 3.1333961 15.258944 23.060936 -4.2965612 -10.434137 12.215204 2.695454 -2.4525683 -3.9299638 -1.5676079 -1.8623756 16.121683 -2.5116506 -2.5418773 -8.168678 14.947917 6.694379 11.5689535 -1.6984954 22.177221 -2.4458663 8.366383 -18.502209 1.929226 -4.0524817 9.7991085 8.744979	3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-dioctoanoyl-sn-glycerol is a glycolipid that consists of 1,2-dioctanoyl-sn-glycerol having an alpha-D-galactosyl-(1->6)-beta-D-galactosyl residue attached at position 3. It is a glycoglycerolipid and a disaccharide derivative.
11988282	0.38335928 5.6779575 1.9482685 -3.5969305 -4.93871 -8.9872265 -2.76082 1.6028699 -1.3681804 0.951198 5.0102544 -5.3555827 -1.2294312 0.76609397 -1.7045517 -0.7856525 -2.8855739 -0.9806974 -7.547921 2.9601836 -7.2130013 -6.695631 -2.5674016 -4.9136515 -3.1866336 3.0876584 2.6185625 2.8338287 -1.5527517 -5.8748956 -0.8102693 -5.583523 -0.9560977 3.080375 3.8393073 3.313676 -1.1779257 3.0066116 -2.399498 6.7883177 -4.3812943 -1.1755385 -0.96292543 -0.70468265 -2.2083194 2.3333364 0.14167926 1.746578 -3.6034799 3.1888738 6.2797503 1.4468468 1.2561561 2.4562926 4.221579 0.92248386 2.651685 2.035449 -1.721349 -0.28065354 0.0020338148 -3.5901155 2.603178 2.7541006 -1.4553169 0.992223 3.9675527 0.28586823 -1.179323 -0.10011229 2.738778 5.111903 -3.9784856 -0.8886076 -4.6682405 -1.1727335 -3.748967 -1.0156852 -0.13293308 3.6867423 -3.385825 -5.0703344 -0.67216104 0.8457496 1.733535 -4.8506618 1.210375 4.992235 2.6878874 1.9743876 -1.0312896 -2.668794 -1.4970176 1.927842 -0.43239963 4.2617574 1.0811299 0.026451722 -3.8624063 0.44444573 4.008103 -0.69399565 -3.836903 -4.5866446 -0.2574603 -3.7913308 -3.5629163 2.6926842 -0.6348083 0.3878916 -1.1540455 -4.511935 -2.4556017 0.44637847 3.6969748 -0.9873425 -0.5659128 1.2690879 3.29533 2.180629 2.8904767 0.10263724 -4.8881755 -1.3288345 0.8065398 -2.249561 4.3660336 7.585135 -1.6956882 -0.17448322 3.6509476 2.136073 -4.722082 1.8350319 4.9499793 -0.62632525 -0.5137592 -1.934864 7.4123893 -1.1499368 -1.6137935 -0.9112465 -0.25352257 4.7526836 6.3482237 -5.955777 0.40058124 1.6711009 1.2641306 0.22112158 0.028119504 0.7829217 -6.331689 -0.4496979 2.8986518 1.4279897 4.977081 2.0540247 2.699615 -0.61039215 -4.528821 1.586622 -0.19364989 -4.161259 1.3867846 -2.8062272 6.262369 -0.2772518 -2.0171535 2.2151408 -0.99560463 4.603898 1.4357078 -1.280987 -1.7123932 0.28144544 6.568112 5.9695535 -1.5423542 -7.3167567 1.1656635 -0.6618465 -5.8176875 2.0902023 0.66279215 -1.2677066 -1.9956462 0.41715235 3.3947814 3.062999 3.7064674 5.6577864 1.9525551 -1.2570107 -1.1904904 2.0525458 2.5083146 1.5842975 -1.082483 -2.7983394 -2.455358 2.021778 2.5463784 2.4033039 2.4937935 -0.70186657 0.8401933 1.023206 3.8015506 1.377991 3.36586 -2.0448883 -0.91364074 2.5037825 1.0881946 2.0893729 -4.1252875 -0.75731903 2.6788118 -0.583726 -0.6411779 0.92032236 -0.8366271 2.3904452 -5.9451284 -1.2057321 -0.9795972 1.7539103 -4.2776866 3.420711 0.31650105 3.807204 -2.108622 0.080728576 3.699604 -4.1311755 1.8462327 -1.4925036 -1.9177222 -1.6629583 1.3024042 0.028592579 0.2978583 -1.2769756 5.6395965 -0.68803686 -1.985045 1.0044345 -1.8478457 1.6089656 4.5327277 2.8744152 -1.1411678 5.0503893 -1.3563932 -0.28621626 2.7355797 -2.3812127 0.82840097 2.116704 2.9331915 -2.9756005 0.17108476 -1.1068579 -0.84850407 2.3042269 2.1680076 0.51860577 5.1050534 -4.0957217 1.7650993 -0.40000975 -0.8939558 3.1441047 6.628722 3.7353306 1.4316354 -2.9157822 -1.8069333 -0.39749902 -0.9830011 -0.33597404 -1.2472262 1.147737 6.8655996 -0.74724364 -1.5394707 0.76352024 3.4017715 1.7233095 6.0837083 0.19197814 5.4346952 -6.9297495 -2.149491 -5.2440677 -3.6164284 0.84259194 5.4298983 1.5597053	Allarate(2-) is an allaric acid anion that is the dianion resulting from the deprotonation of both the carboxy groups of allaric acid. It is a conjugate base of an allarate(1-).
9928315	-0.6572025 5.2822843 0.70412016 -6.2529387 1.8668876 -11.287906 -3.5125012 5.087548 -3.2530074 2.8935573 3.2528634 -4.7646456 -0.6616423 -2.285399 0.25250018 -4.113849 0.118017 0.3445568 -8.52194 4.4946976 -7.3919926 -4.1093554 -4.1500134 -9.134805 -1.3160723 2.7150612 2.1415362 4.623979 -3.741062 -5.1061807 -0.9150408 -2.4738352 1.8169676 5.269043 2.5910125 4.924464 0.11357847 5.5937243 1.0582676 6.469527 -4.6691036 0.7542851 0.34655318 -0.991491 -7.3110056 -2.3627949 1.640482 1.3983057 -2.811703 7.0356503 5.1461463 1.8588151 2.2276013 4.1496177 3.588167 -2.1491137 1.8808278 -0.5883824 -2.6271605 -1.6761156 -0.7598551 -1.5069315 4.220519 3.3411536 -3.4962802 3.3709464 2.2182376 1.9998515 0.023757264 1.5614861 0.048283547 5.104174 -6.6747723 2.025409 -3.010794 -2.5562465 -6.0682693 2.9868941 1.9710271 6.8767195 -5.886272 -5.5872903 -1.5745258 4.9608474 3.1183722 -3.1405292 2.2516642 2.4375765 7.0497723 -0.9195779 -0.6782216 -0.56062585 -1.9524025 4.7517185 -1.2046157 -1.6620743 0.6005007 -0.6228728 -3.6721897 1.3967632 1.4828465 0.6891658 -5.3731265 -2.5545511 1.8038305 0.26136234 -0.647293 -3.306359 0.92970866 5.4145064 -5.5193596 -3.2386186 -4.9004846 -0.46555045 4.9703455 -5.4441195 2.1210923 4.371216 2.778003 7.0147614 3.9784112 0.249433 -6.3867054 -1.7647339 7.0369625 -10.066623 8.877686 8.305601 -0.8729681 3.920974 9.200881 -0.17725578 -6.6183906 8.060612 8.569005 0.4684059 -1.2404752 -1.9806617 9.742051 3.2546742 -1.8348163 -2.3695676 2.4177687 6.813803 11.864429 -11.274313 -2.8502934 7.3283877 -9.365926 1.7528018 7.613055 -2.531051 -4.8156757 1.8655787 -2.7007475 1.5920979 8.477203 3.0103338 7.4923525 -5.9177856 -9.794032 -0.81971884 -5.5797834 -5.469128 5.0144625 -4.8512826 14.720768 5.5337296 -6.011883 -1.0886822 -0.6282349 3.0399504 4.2899165 -0.18143651 0.6432233 -4.5590553 11.313939 6.8130207 -11.402904 -8.47649 6.4577184 -0.25422442 -6.9921126 1.2836448 5.993802 3.3488488 -3.3840444 -0.17765707 1.2075114 3.29413 9.117884 3.6091557 0.7628705 -2.0571222 -4.919148 0.82649624 3.3686743 3.296427 1.3665012 -1.2720579 -4.349071 -7.4822817 2.9877367 7.2273784 -0.10430363 -1.9212092 3.35524 2.515367 3.463191 4.7147617 -0.49054766 2.8069074 1.2873539 -2.4139836 3.691943 3.8686354 -7.1438217 -0.78049695 2.1848764 -1.3945909 0.6477259 -0.96957064 -5.8381915 1.9782606 -9.071022 -0.5023174 -0.50742006 1.023506 -3.3092544 2.2063084 -0.9510371 5.43504 -3.8536003 -2.5994067 0.52941257 3.422415 3.7076647 0.120099634 -1.2191231 0.64892447 1.6349659 -1.5901724 -2.0230691 0.44625965 1.7226036 -3.6921113 3.2573507 -2.0116603 -5.0322795 3.0063996 7.2673106 4.507042 0.17061391 1.6680896 -2.716247 1.2277675 7.106948 -7.451744 0.3322921 -3.6394656 -0.24690035 -5.346742 -3.0389624 0.54162866 -0.9098905 -2.209151 2.6390197 3.035294 6.364501 -0.22070414 -1.9658 0.656615 4.719598 5.6071315 9.751065 -0.49980712 -0.63449204 0.73772746 -1.1446218 0.59765226 -5.5949616 -4.232186 -1.7893653 3.124355 6.8672667 -2.3362615 1.9594293 0.61087435 6.155586 -0.8531587 9.114264 -1.699661 6.4221764 -2.0105147 0.72011065 -7.5723147 2.071576 -0.80500835 3.7675269 4.5988445	Cathestatin A is a dicarboxylic acid monoamide obtained by the formal condensation of the carboxylic group of oxirane-2,3-dicarboxylic acid with the amino group of N-(4-aminobutyl)-L-phenylalaninamide (the 2S,3S stereoisomer). An antibiotic isolated from the fermentation broth of Penicillium citrinum, it acts as a potent inhibitor of cysteine protease. It has a role as an antimicrobial agent, a cysteine protease inhibitor and a Penicillium metabolite. It is a monocarboxylic acid, a primary amino compound, an epoxide and a dicarboxylic acid monoamide.
14048931	1.6940113 4.533707 1.6892909 -7.2417603 1.603482 -5.616454 -3.278615 5.2939687 -5.897344 3.1407976 5.3626623 -10.434923 -0.11934179 -2.2422893 -2.5601723 -3.485392 -3.055541 3.6505892 -10.280059 0.2201896 -6.3909545 -4.3857055 -0.64127415 -12.24371 -2.14561 7.9292674 0.28233323 6.765354 -5.160112 -5.673498 1.9321879 -4.879105 -1.1561463 5.47703 7.016669 5.3780203 -6.328586 12.907249 -3.1703188 6.6291356 -2.9528227 -9.018076 -0.9841757 -2.0514293 -9.454714 0.1212254 -3.1566348 4.1681104 -1.000254 7.611494 6.2560706 3.3749957 4.677829 4.663887 4.0825315 -6.3667154 2.9994123 -0.73761946 0.1315704 -3.9062984 -2.6337006 -11.102992 3.4392774 12.677687 5.0076785 0.797652 0.23922636 -0.44213748 0.70721775 -1.3629735 -0.50534093 -0.94169855 -4.2703547 5.1658607 -2.6804762 0.71830046 -0.22460787 6.035407 0.7600333 1.70309 -7.60181 -1.9382181 0.87914187 6.845455 2.933765 -1.5167024 5.066619 3.328452 12.381687 -4.658848 2.1818278 4.433734 3.9978013 -1.4922582 1.7378087 0.86752725 0.37102893 0.66956586 3.6927974 7.4054666 6.048465 5.090288 -4.81378 -1.5664418 -6.8142824 3.5920012 1.1310326 4.45524 2.7574048 7.3637924 -4.4739933 4.095823 -7.5524364 -1.9769341 2.872663 -2.185811 -1.6397468 3.9404254 6.329438 9.443979 10.050644 4.658335 -8.944872 0.13400744 2.2699656 -11.835607 6.406112 10.774897 0.44106963 4.1043224 11.0674925 -5.3149753 -3.5319362 4.159591 7.12829 -3.0218315 3.376374 2.927829 13.667255 -2.085371 -6.931803 1.0507778 1.4263483 5.0635896 11.527258 -13.955797 -4.9724407 10.516367 -7.467981 2.0258458 3.5751874 -0.12878715 -7.2312384 3.5806067 -4.8332047 3.986095 6.4133782 10.189538 13.069446 -0.5040035 -8.019234 1.4562906 -5.575892 -7.357942 7.006742 1.2701379 7.2276416 7.405406 -2.845609 7.129738 2.8678813 9.130246 -1.0050061 -0.31434125 -3.1371665 -0.59260976 14.012203 6.0839334 -12.475456 -14.007042 0.4135998 0.44141614 -5.403198 1.3706603 7.8249354 4.257586 -0.4916203 -0.021205435 6.6415057 8.741122 2.756885 11.85657 -3.5108156 -1.1115315 -0.46082357 2.4673998 0.40549043 6.482184 4.6145725 0.7072905 -5.3871994 -0.68191856 3.9677677 2.9909542 3.3663168 -7.517812 -0.16211775 -0.13529888 0.33523947 0.506148 -2.262872 -0.9802053 4.2190666 -7.2202973 -0.8851132 0.36436635 -6.76508 -0.3526948 8.463055 -4.3696747 -3.5041785 4.2227807 -3.7748902 5.0240283 -17.577751 1.6214194 -5.9090643 0.09347778 -6.9858413 7.9697065 -0.3051591 2.279172 -5.559247 -3.6474004 1.5314138 -0.5061869 10.311421 0.9896984 -4.380826 0.61782014 -1.2078148 -3.814688 3.745662 -2.4805033 5.0281644 3.7819076 0.9160614 -3.3585124 -3.920626 6.81726 5.931953 -0.3258446 -1.0933373 3.4833248 1.6168007 -3.2188993 5.126951 -7.8025055 -6.437865 -2.465272 1.0556021 -5.5509014 -0.05370885 -3.525611 6.137568 0.22891836 1.9496562 -5.7099237 7.837089 -3.2087307 -4.501919 -3.7161446 -0.69217587 0.8328011 2.7252297 10.643307 -3.6178598 -4.5780807 6.8859243 -3.8115838 -4.834096 -1.7873572 -2.4893174 -1.9921137 9.663832 2.5463545 0.6636428 0.5209754 6.7210565 5.0585346 7.8346515 1.6444385 6.742982 -1.8975987 2.4885063 -9.013742 4.2700953 -0.045816854 3.9922552 5.311746	2-aminoicosane-1,3-diol is an aminodiol that is icosane bearing two hydroxy substituents at positions 1 and 3 as well as an amino substituent at position 2. It is an aminodiol and a sphingoid. It derives from an icosane.
86583389	2.759207 3.6854086 -0.7710413 -1.0840491 -2.9991467 -5.411697 -3.149684 0.5007528 -1.8226575 4.984473 2.6194348 -1.9826896 0.919345 2.0386114 1.6152873 -1.7197673 2.6324952 -0.10679884 -4.2133594 3.728709 -3.5542076 -5.1692367 -2.7769578 -2.7195191 -1.9928317 1.2351481 1.6758305 5.344105 -0.43864718 -3.5779784 -2.333695 -2.1681707 1.0344349 3.200896 4.151813 1.7868177 0.40993586 2.6184459 1.0100019 3.5568523 -2.6191766 1.238264 3.99691 -0.5909363 -0.41160575 0.34458023 1.51446 -1.8864934 -2.948714 0.9261875 5.392882 -0.5597185 2.9605708 1.3507575 1.9515157 1.8891596 -0.38630232 -0.45023766 -0.81596947 -0.2589446 2.9618223 -2.128364 -1.8086984 1.1915698 -2.046276 1.5685576 0.97865045 2.3579986 0.7769213 -2.1361525 1.8257332 3.6804407 -3.5630388 -1.84544 -0.28000346 -3.2361705 -2.5889494 2.040298 1.4988009 2.281184 -1.724391 -3.8298793 -0.33139938 2.0566173 2.5635376 -3.5034373 -0.52621126 -0.33647823 2.7982883 -1.1513808 1.0883555 -0.06312983 -0.060698003 2.0853112 -1.5920429 1.2139056 0.038294964 -1.739166 -3.8610644 -2.3364174 1.3058645 -3.5366106 -3.8648202 -2.064238 2.2227764 -0.6058701 -1.7268105 -2.641273 -1.0475456 2.456395 -1.16637 -0.94505423 -1.3221993 0.20450076 2.977946 -1.0821279 0.9867064 0.7214764 2.2166018 2.154302 1.8779628 -1.938999 -1.3584144 -1.982513 2.5309887 -4.390102 5.017529 3.2310145 -1.9731697 2.659206 3.0410337 1.4009647 -5.28062 1.9867458 4.1462603 2.1187615 1.443537 -0.14284925 3.600807 2.9729486 0.091901176 -0.2173646 -0.3037486 3.4040492 3.7619452 -3.0862558 -1.7905904 2.3657784 0.05950263 0.5639685 0.47083825 -1.6594998 -3.889078 -0.3963133 0.6575091 -0.52772844 3.8013444 1.2300096 2.2461574 -1.7138419 -4.7498116 1.4078158 -1.3202553 -1.7714663 0.08486712 -3.737623 4.6588855 2.388415 -4.1270604 -0.32394606 -1.1424309 2.186763 2.1675963 0.8231611 1.1501143 -0.6391928 1.0033672 2.5130327 0.58909476 0.37496132 2.9470222 0.7112871 -4.1336327 -0.72527516 1.2426718 -1.6840577 -5.086821 1.1729902 -0.2551195 1.2304001 4.2379394 2.6706681 2.3035069 -0.7012441 -2.298431 1.4447439 4.966197 0.7233127 0.764532 0.9281005 -1.160911 -2.4709797 1.160043 3.1989455 0.3477912 0.7034527 2.587825 -1.4488312 2.2112339 2.3702564 -0.18882059 2.086045 0.8799197 -1.3131602 3.6556132 -0.673453 -2.6914146 -2.7184756 0.7487872 -1.1694905 2.0465014 -0.18904647 -2.6495898 1.3588997 -2.7498603 -0.7402118 0.13584073 0.36520448 -0.92302936 0.11032369 1.6274666 2.3702765 1.0810926 -1.5930222 0.3820646 0.027968556 1.9020411 -1.4611834 -1.7279538 -3.2242715 -0.8439239 -1.7203188 -2.9963996 0.3845475 -1.3721306 -2.3451874 0.11176118 1.6440974 -3.112563 -1.537153 2.6527596 2.2649603 -0.76933837 1.6968528 0.6460801 1.4477435 3.8342252 -1.8576497 0.5412497 -1.7986388 -1.7997559 -2.0896387 -2.1330645 -1.1142026 -4.2701864 -0.9776944 1.3374431 -0.7264676 1.8150208 0.1906098 -0.83258724 1.2948254 0.68159443 3.4845574 2.0863967 -1.1511443 0.9857196 -0.10231243 -1.5890298 -1.610956 -3.6433716 0.16245131 -0.049361095 0.6205691 1.0555011 -1.9313006 -1.5810088 0.3078809 1.2834926 1.810547 1.781735 -0.6599727 3.4340463 -0.6287688 -0.08803779 -3.6294339 2.2394526 -0.8128002 1.6103287 2.5289104	3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate is 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate obtained by deprotonation of the carboxy group of 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid.
447331	4.3682837 10.940055 -3.5137596 -8.101909 -0.86785525 -9.716568 -10.309092 8.888065 -6.6500335 5.086088 7.24716 -13.104362 -3.3524969 7.676771 -2.1626258 -2.9262128 8.39096 2.5533845 -6.6569166 9.07937 -9.201202 -0.57840484 -11.803691 -16.79737 -1.4397426 0.31007987 2.7654188 14.123562 -8.997679 -7.2234325 -2.7932115 -1.4099616 1.8981903 8.499305 1.0950854 6.198109 3.489083 10.386426 -2.6143837 4.6817822 -10.691123 -2.1385434 7.157727 1.7909483 -7.97987 3.4481795 8.551002 -7.3413177 -3.2584605 0.33332977 8.34865 1.5413115 3.3357615 5.2374883 -3.3654716 -0.31846035 -0.2712843 -1.4969597 -6.363449 -2.7334695 6.2264285 -7.335925 0.076458156 9.788106 -3.2298594 3.1507492 0.15608433 -0.7996306 2.7737277 2.3897126 3.0467532 -0.18061623 -3.4334075 -0.13828906 -2.1698165 -5.656811 0.046494186 11.6238785 11.551576 7.0075235 -5.6754026 -13.944951 -1.0394433 7.214691 5.1284943 -10.475743 0.28811407 6.717726 13.798762 -5.94085 -3.1496832 -1.684695 -1.5438849 3.3578296 -7.1898236 7.0732937 -5.968679 -5.3919606 -7.674195 2.906053 0.07516689 -6.017544 -11.728008 -5.8857436 -2.1301854 2.1232595 -3.418501 -4.491386 -0.6392337 8.551828 -3.9952557 -2.2266817 -6.9177475 -1.7708231 10.571039 -8.91948 -1.5170962 5.4073753 3.8251214 9.996635 1.193412 0.38585004 -9.856655 -1.2570767 7.307095 -9.182817 11.625204 13.215791 0.5888981 4.3863277 4.9570374 -2.318381 -16.923485 9.684623 10.298587 2.6477757 2.8187687 -1.395546 15.416016 3.1739771 -2.470035 -0.52414936 5.004248 8.247941 13.507845 -9.049403 -8.074548 15.180706 -5.594192 4.057578 6.9419136 -5.2349195 -7.32084 -2.9455576 -1.54765 1.9997845 8.4087105 7.5990944 10.646028 -1.7689507 -14.017076 -2.7262244 -15.548326 -5.7659564 -2.3970776 -12.519261 21.87447 7.7610426 -6.785778 -1.7483208 0.0293741 -1.6903529 12.857545 -3.1916401 3.7109938 -0.44710782 11.436215 9.003082 -11.771113 0.19805586 9.872997 -1.525312 -9.135282 2.199825 8.471784 3.0781991 -4.2283416 4.5815983 -1.1207931 5.1296473 17.197908 0.85737205 4.033819 -4.4320073 -10.947681 3.0726283 3.3197372 2.1525135 3.4951112 0.09179891 -2.9832559 -5.608927 1.2987689 5.183972 1.6645094 2.3529067 7.9185266 -2.4423969 3.5278034 9.60059 3.5845056 3.1111062 1.8500154 1.4718248 11.444557 -4.063888 -3.3888617 -9.760388 -0.8673831 -0.04537338 6.12176 -4.823661 -11.448991 -2.8802779 -11.716976 -2.7473357 4.1355095 -1.5287089 -4.3590713 -0.7175885 -0.62643903 1.6155251 -1.1428478 -1.5419775 2.1389947 3.8008888 0.6895895 4.1726456 -1.7441976 -0.64700085 4.1287 -9.632942 -11.421781 1.4231383 -1.6272416 -7.996786 4.17538 4.055744 -11.648291 2.6059506 15.562335 8.471357 6.9954143 -1.73888 -8.920948 -0.99367774 9.989395 -9.247818 -1.6726446 -13.292471 0.9349169 -7.7397847 -4.0422187 4.3147874 -7.8290005 -1.6286889 -1.582309 -2.3229465 6.639478 3.5807984 -3.4036422 3.1768072 4.9598193 10.789731 17.158346 -5.020019 -5.368918 -3.65062 -11.518914 -3.4116259 -14.991274 -2.7441444 -4.346076 -0.33908346 5.691463 -5.49479 3.4763691 -1.316161 5.5683866 -3.3084388 10.525551 -5.839672 15.170539 -6.913978 2.7810884 -11.065831 0.45464447 -1.8473649 6.8283553 7.5516105	(S)-2-(4-nitrobenzyl)-DOTA is a tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-nitrobenzyl group at the 2-position. It has a role as an epitope. It is an azamacrocycle, a tetracarboxylic acid and a C-nitro compound. It derives from a DOTA.
5280980	1.022275 4.4899716 -2.0956273 -0.44273195 -2.3163652 -5.4612546 -2.4335952 1.229492 1.5799071 2.6997988 1.9468024 -3.0154781 -0.8037654 3.6148124 -0.41590038 -0.41690964 3.9262617 1.5193936 -4.7129917 3.5573044 -0.9006565 -2.2917469 -3.9491956 -2.6641564 -2.2528512 0.08048926 0.9495454 4.94244 -1.8280356 -2.4719105 0.26915115 -1.252853 1.3034475 3.5110672 4.3656974 1.3282071 -0.06622182 1.1960752 -1.2656627 0.10333115 -1.2306786 1.5646551 2.3178675 -0.13468109 -1.7896726 -1.0334371 0.75078815 -0.033106662 -0.27347237 0.5137439 2.9034667 -1.0668935 2.1960487 1.9487177 0.028398499 0.4760046 -1.5656639 -0.5109303 -0.4331728 -1.7589946 1.1156718 -1.5913723 -1.4863558 3.9536772 -1.8036442 -0.46602294 1.3301425 2.3319538 0.674301 -0.1416299 1.0537766 0.93057704 -1.5487235 -0.29385647 0.7784394 -3.3841767 -3.853585 5.272395 3.2961586 2.5688293 -0.86572695 -2.5853157 1.0067664 3.3634343 1.110238 -1.6821433 0.34893844 0.13895273 5.0295615 -4.215503 0.09494015 0.35093445 0.23798215 1.1880412 -2.952951 1.2802855 0.012270355 -0.11809641 -0.80108774 -0.73577976 0.7083621 -2.9172814 -4.781023 -0.17050967 2.0494225 1.5233688 -1.1293826 -1.2281685 -1.3891618 3.1242194 -0.9183848 -0.31712955 -1.2300967 -2.3676326 3.1804647 -2.2160537 -1.8737508 1.3655603 2.9682958 3.2826705 2.2950945 0.17660742 -2.7819247 -0.86110294 3.8151412 -5.108865 6.404311 3.441583 -1.9789431 4.001602 1.8009108 -0.065098345 -4.732257 3.2483325 7.6544213 1.0692797 3.1164489 1.8941307 4.6490903 4.478756 -0.92436063 -0.11915153 1.47706 2.272419 5.393187 -3.1143048 -3.6028996 5.699776 -2.322766 0.97515327 2.599498 -1.3027247 -5.49067 0.26790452 0.06871894 -0.34881717 4.8754 2.8138933 3.8759942 -2.202748 -5.931915 0.41944253 -4.8153358 -1.2215574 -0.75433195 -2.5254884 9.209467 3.5164905 -3.9291544 -1.5584347 0.8037633 1.3458285 3.6815107 -0.24409124 -0.94865805 -0.1932315 3.2036111 4.2496552 -0.75661427 3.595893 -0.60164243 -0.17622203 -4.8453584 -1.3125751 1.5029796 -1.4969611 -0.1729445 0.35559666 0.63632494 0.038006723 2.842613 2.0280068 2.1639125 0.311683 -1.2053715 3.2231824 3.073113 -0.48277155 1.1396092 2.014283 0.72980535 -2.2375374 1.1861655 3.9922225 1.7111037 0.6163952 1.3397563 -3.7040396 1.2383162 0.958938 2.0966065 0.58587015 1.0181843 -1.0786477 1.439998 1.0508236 0.43611082 -2.1872795 0.27698645 -1.2765024 1.0321356 -2.675255 -2.110894 1.7220354 -4.3718944 -2.7600474 -1.404175 -0.41251847 -0.8860525 -0.36180317 2.9705896 1.1127868 1.7390606 0.49123052 -0.6524292 0.13136959 1.8547523 0.16550834 -2.5958865 -2.6988716 -1.4862945 -4.934336 -4.0487 -0.091086626 0.86951154 -0.92586046 1.0475934 0.6405078 -1.6264807 -0.8760203 4.8126855 3.5467567 -1.0328795 0.21634462 0.76117563 0.13214473 3.1295657 -4.1466746 -2.274551 -1.2369661 -0.625563 -2.8194907 -1.9219007 -0.3243458 -2.6296916 -0.98729795 2.5890787 -0.12692167 2.3431509 0.31583413 -0.01329875 0.021106288 1.0609709 2.632298 3.349329 2.5399384 0.06872284 -1.4493015 -1.7651997 -1.4303752 -4.8696737 0.30947995 -1.196748 0.6446275 2.4856281 -2.6560876 -2.6301425 0.15288104 4.100444 2.0931423 1.3808899 -2.1573968 6.18598 -0.98309517 0.90104365 -4.903662 1.5865512 -1.7037891 2.2822664 2.7424898	Clavulanic acid is antibiotic isolated from Streptomyces clavuligerus. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes. It has a role as an antibacterial drug, a bacterial metabolite, an anxiolytic drug and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a conjugate acid of a clavulanate.
17097	-2.9589097 4.025507 -3.5636578 -2.3541157 2.7493958 -4.4345846 -9.625403 0.24563521 -2.3425102 -3.0957847 5.5847883 -4.3890166 -0.18046346 4.2290196 1.7355127 1.5550933 1.3061632 1.1189871 -10.7756195 4.0476975 -5.5818815 -2.8601778 2.572698 -5.0937552 1.3640962 0.46892956 -3.19765 5.560421 0.45900014 -3.606504 -2.852153 -2.7050953 6.9483423 4.98149 -1.2883848 6.5121527 2.485023 0.3534431 1.5041885 -2.002675 -3.4645505 -2.2822845 2.207259 -6.942917 -0.99598104 -3.6823392 7.5146303 -7.6300936 -0.95677346 2.767348 4.1995506 1.0109271 6.8903356 3.0170307 0.35135365 4.010941 -5.997068 -3.7525046 -5.800906 0.33947694 -0.96776646 2.3211994 0.08015001 3.1808848 -1.7328093 1.8359764 1.2564231 3.7325268 -3.2745569 4.323544 2.5137312 5.5835633 1.7960285 -1.9641865 -1.7046018 -1.1648781 -0.17690074 5.15734 9.369583 7.7175603 3.4668205 -3.2413187 0.29931206 -1.9648743 -1.315021 -0.93171847 -0.31328607 0.56311524 8.022443 -0.49263942 -0.7189781 -6.471967 -0.17621046 2.4664125 1.0584646 3.0524342 -3.7540545 2.393993 -7.206482 0.99654007 0.7159879 -2.7609394 -6.090932 -2.5383554 3.1263726 1.2123724 -0.5353764 -1.5915412 1.033488 1.6557705 -1.6113738 -6.453956 -2.3254082 -3.6970139 3.6640868 -2.9718633 3.2995348 2.1459029 -1.779491 3.0413716 2.1972911 -5.957559 -4.1151857 -1.7230415 4.9584517 -2.1642573 3.0461037 2.4945843 0.43494487 0.048565872 2.8047442 -2.2632546 -7.846935 4.401696 6.6913395 4.8128967 -1.5952339 -3.1512265 1.6775069 3.1318681 0.2460238 -0.34390298 -0.003658384 -0.38444418 5.273038 -8.958156 -3.6453426 2.6309946 -5.9774804 -0.39696288 6.918714 -3.8257244 -6.9236655 0.91574186 1.9162384 -0.30732876 6.1041694 -1.8925918 -4.562789 -5.112912 1.6244948 -1.753518 -5.520353 -1.1508026 3.323269 -4.1862764 11.124433 3.5592499 -3.3619664 -2.1645243 -2.6300035 -1.2290132 6.7991447 -3.4773188 4.438821 -5.2602587 2.7701461 -4.6244173 -4.075214 1.1679281 5.315755 1.5510075 -4.5742006 -3.4031184 5.202352 1.433609 -7.9360995 3.8396297 -2.317467 -0.97862405 8.664555 -0.26942155 -0.8456258 -1.6607535 -5.579648 -3.4601166 3.0754921 -4.7691255 -2.202105 -2.5158587 4.3912516 -9.232802 3.7664514 0.4980393 1.3302318 1.5573124 -2.67972 -2.418291 4.4791756 -1.0543113 -5.090691 8.563805 4.0969377 1.4424677 5.6909885 0.25027907 -2.5717192 0.21356192 -3.2533321 -0.8462702 5.2873497 -10.024665 -5.3281507 -2.785038 -2.7835255 0.5150857 5.4125495 -9.169126 3.896371 -4.2022057 4.68523 8.13426 4.6021395 -0.8125007 -2.028885 0.651823 0.46007887 1.4913955 -0.90425533 3.7317991 -0.59870017 -7.260974 -1.8921665 4.701848 -3.5158067 -2.6492023 6.4991403 1.3112906 -5.6965804 -0.17153239 1.1375027 4.554508 4.056739 -3.696392 -4.8896675 -3.1534908 4.114716 0.05689293 1.7946093 -6.361352 -0.15417251 0.44473684 -3.924482 5.2259126 -6.9397144 -2.872904 -1.9602776 0.68644106 0.5963803 3.9845011 2.5361805 -4.1506987 0.74319315 8.117553 10.06555 -6.3967957 2.6811664 6.6971583 -2.8566184 -0.27875724 -8.721236 -7.0449495 -3.5470278 6.4144053 0.57218164 1.3078691 3.6789155 -2.057296 2.753624 -2.2647538 0.31124717 4.65751 1.9172362 -5.549079 5.4454756 0.54897773 2.3418453 4.4642415 -0.45230567 2.192626	2,2',4,4'-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which each of the phenyl groups is substituted at positions 2 and 4 by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene.
72168	-1.086529 8.967613 -4.316203 -5.63986 2.0431488 -5.77246 -13.392299 7.4478707 -4.580748 3.1980598 9.056188 -12.2386055 0.69430035 15.036691 5.2559624 -5.2519107 5.5729213 3.1712272 -16.657043 5.4455843 -8.288807 -2.4833045 -1.4107102 -11.668832 -2.1191962 -0.3603391 -3.610982 8.8764 -4.5519614 -6.6306157 -1.1466175 1.2630892 5.861341 7.49542 3.3284273 8.174578 2.7094765 4.7434535 3.2192326 -2.098736 -1.7223879 -2.1284187 -1.5613713 -8.119322 -3.3313744 -1.6070374 12.122901 -6.1861043 0.56063175 5.0972676 9.071542 0.65521234 6.0273232 10.220078 -1.1965187 -0.30973828 -4.3982553 -8.398472 -7.0371532 -1.7358695 -3.2100317 -4.5871763 -0.24924813 6.153311 -1.6579447 1.99623 -1.2274578 1.0612079 -3.1376688 7.775462 3.0185552 0.073178574 -5.8334923 -1.7659106 -5.056701 -1.0847352 -5.577715 11.59674 14.003971 10.975294 0.92371386 -6.3445287 3.8855588 4.3286304 -2.3569937 0.5994817 2.8676162 0.47044602 13.284452 -6.443136 -2.832018 -8.312757 0.36150816 -1.9531755 0.89324915 2.8866305 -0.9006816 -1.7341976 -4.1882663 4.4231486 -0.37917918 -6.0212026 -10.223724 -4.7233095 4.903729 2.4960723 3.6472297 -0.35441926 0.871693 4.504827 -4.827196 -3.1896784 -9.24811 -6.13809 10.452469 -6.7380714 3.655684 3.5382462 6.138914 12.89729 8.03535 -3.019514 -12.527463 -3.047394 12.740967 -8.94917 12.061174 7.690955 -0.6070491 5.129882 9.1700535 -1.7615604 -15.31942 6.09558 17.00382 5.826603 -1.2800229 -7.9831924 9.335115 11.338922 -5.8365955 -2.6850834 -1.0075461 8.506246 13.639282 -10.6373 -6.054422 7.594771 -13.5740385 2.1082494 12.790888 -5.5111113 -19.048183 2.9204032 -3.541396 -2.763368 8.708237 3.669897 1.7655506 -11.330908 -1.1435168 -0.6689206 -10.359707 -4.272757 10.424244 -7.3859444 15.876937 6.331455 -1.3526511 -1.3677694 0.68728215 -1.3664029 11.996836 -5.2160363 5.201764 -3.5749269 8.23363 -1.1834879 -6.5403857 1.5809922 8.863806 -3.4849374 -5.547909 -4.079724 8.962793 -0.5113086 -8.89281 7.8024383 -0.7112919 -1.3607788 14.092476 -0.83724004 -2.731084 -2.9870305 -8.382468 -3.7115743 1.0681746 -2.8633633 0.3005233 -2.554152 3.6979916 -13.433533 2.608058 4.5313077 -1.3667668 3.162771 -0.38695776 -4.2350955 9.476102 3.1241696 -5.346305 14.565437 8.669471 6.23099 10.645038 4.111074 -1.3802096 5.774382 -2.3946123 -2.7851515 2.619849 -17.979689 -10.202345 -2.7672937 -13.3588705 0.15774155 12.112375 -11.9421215 5.3749733 -7.6555047 0.8695621 11.439443 4.1111183 -4.492879 -2.1356547 1.2087277 1.3977681 2.70393 3.0731091 1.9885046 3.2375479 -13.958663 -8.046427 0.8000532 0.6555382 -3.818493 10.805055 1.8239217 -7.0293827 2.798831 5.560699 6.2556806 10.135672 -1.86246 -6.4429264 -1.2053399 7.9900603 -10.222357 2.183121 -13.966351 0.33709776 -4.8786 -9.861042 6.573574 -9.743063 -0.22154258 -2.8981452 1.0905343 3.6824925 7.1738963 3.439825 -2.6699948 3.6790566 15.761925 18.40786 -5.964841 4.5206943 5.3493223 -0.90608656 -2.4638772 -10.841978 -11.322148 -6.29038 8.376769 7.0099516 -3.5468023 5.9807076 -3.4645388 7.1772594 -2.0887363 3.999508 2.6936514 10.322484 -6.441923 6.260764 -6.461393 4.2925735 4.3814373 1.3899609 4.7979875	Zolasartan is a member of the class of 1-benzofurans that is 3-bromo-1-benzofuran which is substituted by a 2-(1H-tetrazol-5-yl)phenyl group at position 2 and by a (2-butyl-5-carboxy-4-chloro-1H-imidazol-1-yl)methyl group at position 5. It is an angiotensin II receptor type 1 (AT1) antagonist and was in clinical trials for the treatment of hypertension (now discontinued). It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a member of tetrazoles, an imidazolyl carboxylic acid, a member of 1-benzofurans, an organochlorine compound, an organobromine compound, a monocarboxylic acid and a biaryl. It is a conjugate acid of a zolasartan(2-).
5460974	0.3801844 0.8354425 0.51164794 -1.6676953 -0.71727675 -4.1240897 0.33068925 1.429822 -1.2457986 1.0594178 1.6825681 -2.6991487 0.11067982 -1.3490355 -1.8478582 -1.5854342 -1.7175986 -0.08318469 -2.369587 2.043733 -3.7185493 -2.4664023 -2.8045108 -2.7519345 -0.8748143 2.0049748 0.7789952 0.34483027 -0.64484054 -2.2853107 -0.7712882 -1.9048986 0.6832169 1.5548838 1.7253541 0.46040303 -0.63244176 2.1490014 0.015468955 3.889333 -1.2249014 -1.2041211 -0.8963574 0.48228565 -2.1352649 0.8667573 -0.7289604 1.0187988 -2.0617394 0.947264 2.0838175 0.6259936 -0.21942261 1.4634337 1.468528 0.013084196 0.8993806 -0.126613 -0.7942203 -0.4803633 -0.2290549 -0.7878887 2.2545588 1.7212137 -1.8532788 1.6783602 0.87880224 0.81752616 -0.10618529 0.113200665 0.80575454 2.09058 -3.0296946 -1.2312629 -1.9920235 -0.23608378 -1.1429213 -0.85336095 -0.761841 1.6804335 -1.6757827 -1.6866895 -1.2179961 1.2522719 1.36853 -1.1599174 0.35101026 2.5104127 -0.4487626 1.4439821 -0.83372706 1.0339143 -1.6759434 1.3672639 -1.547029 0.83622915 0.5110799 -0.8528668 -1.0596967 0.628503 2.1545706 1.2591058 -0.74495685 -0.9261666 -1.2443862 -1.7188724 0.8975449 0.24238218 -0.18573065 0.952584 0.3834419 -1.1277606 -2.1055179 0.4550833 1.0961552 -0.84607327 2.2855587 0.15250747 1.6466384 1.3632181 1.4711053 -0.8905959 -2.391635 -0.08561772 -0.16736734 -1.4580507 2.4277623 2.4388425 0.81042874 -0.32402793 3.0632162 -0.13753535 -1.8630234 1.6362414 2.2117486 -0.11631678 -0.11134255 -0.54327726 4.008238 -0.5857414 -0.7716385 -0.029461816 1.5328484 2.4135432 3.55245 -2.4581916 -0.84721357 2.4081516 -1.2596846 0.9187465 0.14148399 0.83879083 -2.2956746 -0.061131656 0.13834707 0.48751193 2.8674908 1.2005666 1.2547642 -0.11808176 -1.6697342 0.06877197 -0.7415404 -2.1343086 0.70441604 -3.2208958 2.6362536 0.9856072 -0.7655996 0.32266915 -0.4320535 0.9518334 0.49448052 -0.4724474 -0.089328125 -0.8516395 4.24397 1.9862233 -1.2757734 -3.70551 2.6514618 -0.8066673 -1.0059828 0.21500276 2.2580862 0.17678481 -1.1765323 -0.248496 1.5417731 1.2187101 3.3178718 2.8417318 0.23998015 -1.4763274 -2.678985 1.375925 0.9504482 1.1859858 0.6081915 -1.0500063 -2.6639798 -0.8331206 1.868835 1.5018587 -0.035044663 -0.9980928 1.3962469 0.54121673 1.0347608 1.3796389 0.13370368 -0.100703955 -0.5630647 0.7526289 1.769572 1.0445424 -2.1722736 -0.3775217 1.1989635 0.26046365 0.008770578 1.2598817 -1.4072888 1.2300262 -4.5438805 -0.8488587 -2.1110442 -0.03336817 -2.4045491 1.7685146 -0.6135951 1.8846701 -2.3822522 -1.1926514 1.5586352 0.11240852 1.9782438 -0.6913347 -0.077394545 -0.0885195 2.353304 -0.36276633 -0.5358598 -0.68612057 0.7606542 -1.3933425 -0.9101307 -0.01933568 -1.5369848 0.8022424 2.2151668 2.0777986 -0.2461171 2.1856804 -1.3863189 1.0742881 1.6576262 -3.8496482 1.3335829 0.3590476 -0.43262044 -1.9680811 0.7025118 -0.66333234 1.1314929 0.578865 2.3236067 1.4384627 2.634044 -1.2295427 -1.6780345 0.7466708 2.7818053 1.6128726 2.1556082 -0.41147783 0.92332876 -0.34307802 -2.0185082 -1.0397602 -1.0955366 -0.99938583 -2.3037236 -0.6826728 2.7927744 -1.4825317 0.60839176 0.27822536 1.1794968 -0.99877316 4.9755063 -0.87952816 1.7727656 -1.7290115 -1.5145503 -2.909196 -1.1364977 0.68696564 2.8910103 1.4134258	L-cysteinate(1-) is the L-enantiomer of cysteinate(1-). It has a role as a fundamental metabolite. It is a cysteinate(1-) and a L-alpha-amino acid anion. It is a conjugate base of a L-cysteine and a L-cysteine zwitterion. It is a conjugate acid of a L-cysteinate(2-). It is an enantiomer of a D-cysteinate(1-).
51351711	-3.0792744 8.388975 1.950038 -0.80013645 -1.3528881 -23.438793 1.4063416 -1.1132946 14.798135 5.819926 0.5101225 -5.577583 -12.386219 8.943952 5.8678803 -2.9467123 9.525035 -10.160211 -30.527912 13.635532 -6.5644417 -22.220163 -16.151398 -4.5041523 -12.277778 3.3430812 2.199719 9.214512 2.7080204 -9.1245775 4.9360642 -3.6337163 4.4381685 12.593172 22.107983 -0.32971323 -5.6084614 12.624541 1.4482939 -0.76375246 -14.746802 7.5935926 0.98495597 0.29553998 -4.520496 -2.4310386 -0.6648707 6.9429803 -2.6215894 24.55033 9.79833 -5.263007 12.816131 2.0178463 18.518406 3.982592 -5.36635 13.931882 -4.2006216 -1.474211 7.929087 -10.389993 0.68021864 11.35709 -9.249591 -0.33020723 7.8601775 6.9037914 0.5531906 -10.238406 -0.07705335 4.5108123 -14.63231 4.879068 2.0896957 -7.49225 -20.029734 13.903085 0.3878173 4.9166408 -14.294641 -8.361517 -5.383272 5.5014586 6.260759 -5.2563453 9.277529 1.3454384 10.087435 -3.9548345 -1.3767797 -0.112244345 -1.7788469 4.8004894 -4.5921874 -3.9553778 9.912175 2.1490242 -0.556734 -6.4575334 12.476333 -3.8917482 -16.841206 -1.3921094 13.350074 6.868878 -2.8886867 -0.3976081 0.025801271 6.973443 -8.633776 8.003964 4.91673 -2.2619183 19.764112 -12.386313 -5.0762067 6.9530897 14.606208 10.350457 9.456107 5.199111 -12.922377 -5.724165 10.021276 -25.120136 21.558214 10.671257 -16.304537 10.700946 -1.9171445 6.9164433 -18.021917 20.70899 27.97023 5.24261 5.802797 -3.1315548 20.62789 17.591738 -7.3652782 -1.4192386 3.8885896 5.8608766 23.212212 -10.195801 -10.571065 19.565107 -15.835777 0.63877714 7.786146 4.9244237 -11.579274 5.30104 2.01216 5.54297 23.064 11.615033 22.919497 -6.6303406 -23.233171 0.9284608 -10.496155 -1.5551379 4.427796 -3.3999805 35.498062 11.213644 -15.7386 -2.0633812 10.193618 13.987543 9.837409 -1.740844 -5.500074 0.3482107 15.375239 16.023775 -4.5436106 -1.7874744 -14.215844 1.8117383 -14.869171 1.0740985 1.8683692 -2.4189363 1.5244927 -8.444631 5.592408 -1.6068301 10.110368 6.0317636 3.6536002 7.1990438 2.6492429 7.3153496 4.5771947 1.0595716 4.8136034 1.8752633 0.13885164 -0.032786705 6.1815286 18.88839 6.2044215 -1.2823607 0.1348539 0.22585624 0.94744337 9.220577 3.0737658 -4.4232416 -9.658855 -6.982571 -4.703025 10.044911 -1.077067 -0.94508773 5.9302793 -5.9020424 -1.3244468 -2.4859834 -3.3167725 11.7480345 -6.5689707 -11.241205 -11.877108 4.6252766 4.6624255 6.9859977 0.5085991 3.2105794 3.2928927 2.6412723 -2.3176482 1.8984438 12.244696 -0.013556737 -18.429043 -9.822746 -3.3401365 -2.116098 -4.495814 -1.618889 9.798829 0.48391837 3.287462 -7.7552943 -5.340595 -6.013252 6.839909 4.2373185 -8.2789955 8.783396 7.0555897 11.2940445 2.1629195 -16.891113 -7.2900515 5.124451 -10.773441 -6.4678135 2.1094904 -0.91759616 1.092412 -5.8124194 7.87067 5.0997553 13.653975 -2.5141747 1.3355582 -0.67970973 1.5408355 3.3880105 20.079117 15.211134 -1.7334075 -5.8031087 5.451007 8.412186 -2.8938806 -3.686562 4.207618 3.1100717 10.562509 -11.115614 -10.884596 -5.59525 15.293452 4.426926 8.303441 -9.246946 24.019512 -2.9001987 2.8739195 -21.352917 -2.0439723 -6.679729 9.964312 5.5953765	4,6-pyr-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-L-Rhap is an amino trisaccharide consisting of beta-L-rhamnose at the reducing end having a 4,6-O-[(1S)-1-carboxyethylidene]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a carbohydrate derivative and a cyclic ketal.
24778979	8.632319 16.019955 5.334976 -12.628863 3.0294142 -12.205009 -10.346641 6.9407563 -15.206502 13.040893 24.515831 -13.673082 8.632518 3.2887416 1.8558135 -9.484598 5.347261 13.583975 -26.593906 3.290476 -5.2007103 -6.6147184 0.5449953 -20.13604 -12.558992 12.866549 0.9663663 25.219042 -12.339273 -15.489233 -0.025391709 -12.434282 -7.7938023 9.8979025 25.534473 15.459973 -3.6183057 26.92091 -1.4175105 11.997215 -0.7326335 -18.247957 -5.9767694 -7.7148094 -21.975544 5.6176066 1.6347123 3.5885856 -4.326555 7.5425615 20.299406 8.162092 17.03971 9.772493 10.988859 -15.788193 -1.0460956 -0.783396 -2.4682639 -10.653399 0.08288804 -21.984787 1.5083326 26.899559 7.9297895 4.3530855 3.8052087 -3.8763626 13.328503 -15.369864 4.6114483 -1.4850597 -12.313084 8.927114 -2.482757 7.5470004 -10.858693 16.985092 8.210917 7.7889977 -10.535025 0.43614045 2.794781 18.728264 3.1757884 -1.0223184 4.719404 4.9943156 26.479595 -16.173073 2.5121942 8.651711 18.165667 -6.0114326 -6.033047 -0.53357965 6.2053614 0.19385083 10.344596 11.519531 11.444722 6.757792 -10.111179 -2.139428 -22.022223 10.062047 1.5883765 -3.6257575 11.082751 21.215996 -12.91706 3.579864 -24.881449 -7.3922763 3.2199445 9.191294 -13.086098 12.289979 14.280249 18.26428 30.78193 1.6714374 -2.664975 1.3257736 16.369816 -45.114574 23.38802 31.353994 -4.5217266 24.104288 23.143703 -16.773085 -11.117049 8.702577 18.716282 -4.97781 9.437623 3.0323248 28.679398 8.320905 -10.240097 1.7698534 3.2748668 9.111132 24.209953 -34.001343 -5.928252 25.592834 -20.006947 -0.3373929 3.40027 -1.2345505 -23.752745 4.2300353 -8.168517 7.983377 4.9234366 22.897284 34.83766 -6.562145 -23.692606 12.549619 -9.553382 -14.080655 21.19341 -0.14031665 8.716464 23.51067 -11.176265 15.69775 9.953004 20.814096 -1.0875775 6.9863486 -2.6177638 1.7236629 32.62475 8.238154 -17.975122 -18.290937 1.7605746 6.3183565 -10.863273 -3.6023836 16.178114 7.2473445 -8.731238 0.61738575 8.881893 15.155912 6.9458876 29.464552 0.18325919 -4.3866525 3.4285939 6.506974 9.6777115 11.97886 9.791365 5.9913225 -9.343365 0.5394157 6.5756936 2.9613168 9.635882 -9.231639 1.6898725 -6.166573 5.803413 0.7596789 -11.201536 1.4473213 11.577371 -19.677366 1.7119743 -3.7094412 -2.3696237 -7.4011035 20.54537 -7.7428174 -8.691828 18.862446 -13.946936 8.17746 -36.91676 5.729146 -16.240362 -2.5522838 -8.897615 11.448516 11.213974 7.3958287 -6.0495744 -14.282976 7.21865 1.563125 26.020987 -5.4723277 -16.64547 -8.248283 -3.6438158 -1.817868 6.653997 -7.6889486 4.2434316 8.368905 -1.5542436 -0.102449104 -6.7117567 23.22145 14.530119 3.91512 -0.07215509 2.0413864 7.4712944 -8.258028 17.364548 -11.738595 -16.392597 -11.628057 10.33924 -11.449422 -5.2449055 -11.558819 14.113847 2.072937 8.536552 -10.406894 17.588993 -7.243682 -11.751635 -4.294765 4.714143 4.277175 2.6106963 28.98446 -4.135079 -5.4060884 16.833961 -9.881275 -10.077587 5.1308403 -10.885554 1.2441379 17.548914 13.921388 6.3002844 -11.297864 13.2308 12.695314 15.605106 6.4347005 13.238872 -4.665507 13.247165 -8.929124 3.0539234 5.5544543 4.684022 8.4824505	1-[(9Z,12Z)-octadecadienoyl]-2-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z)-icosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid and a linoleic acid.
10857465	5.9135957 2.1495166 -0.67723393 -1.4651643 -2.677786 1.0405135 -3.8703377 -0.58185786 0.12434407 4.9454136 8.126842 -5.0225396 -2.5624526 7.8681235 1.4730166 -0.648246 10.361049 -0.83203906 -4.456662 2.5112329 -1.6924185 -6.870191 -6.0004945 1.8816401 -5.9111285 1.9447181 -1.322897 10.088537 0.21388505 -4.7137804 3.191205 2.0810645 -1.6621876 4.188894 8.256728 -1.4240664 0.003930699 2.7036815 -2.8350363 -1.7649779 -4.867961 2.7913659 10.976244 -2.7654018 -1.5780869 -0.77226526 1.1388829 -1.306801 -1.4025812 1.9469553 3.591828 -4.3810654 2.5367322 -0.08593012 0.047999226 7.9786243 -0.7294125 6.3913035 -1.3608459 -0.13604172 6.51534 -5.49432 -2.1566298 10.499217 -2.511154 -2.4797213 2.060662 2.76966 2.3897698 -3.625668 -5.646687 -0.848867 -4.6268487 -1.764561 4.0576434 -2.026083 1.8755529 9.190648 2.6955805 3.1621668 -3.146303 -0.71702117 -0.47879264 6.60493 1.9318241 -4.1634183 1.8252726 -5.1637125 9.012654 -2.8387256 3.5727568 -1.6745569 -4.232127 1.3759766 -1.1249247 4.6440086 -1.9131801 3.0304585 -4.0050244 -1.6919926 0.93463063 -8.708287 -3.5291133 1.2730304 4.4223065 5.413646 -4.6951 -7.12356 -3.128726 6.5543494 -5.2515492 4.824221 2.5572069 -0.8561963 6.1549726 -4.678782 -0.7217563 -1.9566807 4.2657866 6.8157887 1.0646403 3.8216653 -1.7561299 -0.9423945 6.764568 -8.059854 6.6043873 1.2272767 -1.4675683 5.4316463 -0.65990734 1.0597786 -7.1248975 2.2865555 5.557586 3.395694 2.7865348 2.3293037 5.8828773 4.8417916 -2.8111546 -0.017563865 1.5420334 3.6013126 -1.2311912 -3.7199702 -5.581453 4.5673456 -2.2475462 -1.3450541 -5.479296 -0.7200054 -3.2121897 2.3477619 4.0111833 -1.7190057 1.7959187 2.6557086 5.495012 -3.5260532 -2.5810323 1.1740865 -4.452426 -2.5093977 -8.8572645 0.87161195 6.632808 2.2941 -3.4471426 -3.4030714 0.62428284 4.383806 -0.4723776 0.2762539 -3.558465 -2.1768057 -3.7496974 4.005239 -2.0343268 1.4198271 -3.5314522 3.164841 -5.2892637 0.9611435 3.759224 0.79195815 -3.2606971 0.90222466 0.8573249 1.1775614 5.6345954 2.4525492 2.6084723 -4.9204035 3.7000763 0.14449295 4.3129797 -2.0535018 1.4954628 2.9715345 3.159004 3.6627162 2.7938826 6.2799053 2.3686855 3.2125843 4.4561944 0.086665094 0.9336753 3.8903522 0.38326216 -1.9833727 -4.409941 -5.5683713 2.734713 0.71452045 1.2753416 -3.8205175 -0.49410284 3.237843 5.4818134 -4.298034 -4.0142283 -2.548591 1.5319029 -6.2225614 -2.4822803 0.8181974 1.0780022 5.6561093 -2.617356 -0.897126 3.1758893 -1.5680103 1.465725 2.4557104 2.111901 0.44829112 -2.3494706 -7.7059784 -3.5128162 -0.5621473 -5.3748093 1.9961452 -5.748817 -1.6502573 -0.3780662 4.877726 -4.5675874 -3.8208296 1.4783199 1.0613439 0.20860505 0.61391664 -0.13706258 6.9513955 3.9139037 -3.166873 1.4549311 -1.8296056 -7.1672645 2.6478724 -4.9161444 0.43208003 -3.6031868 -4.2312183 0.7702861 -1.154525 4.943842 -0.5655389 0.45350552 -2.2016392 -2.3145926 6.643103 5.4922557 -1.4917388 -2.195272 1.4945675 -3.7313836 -4.6165338 -8.404971 -3.0306985 -0.29385844 1.2675858 -1.1051381 -4.0830426 -9.100866 -0.81875074 7.08085 3.5396607 3.906552 -1.5326389 9.128742 3.241741 -3.517958 -9.683302 0.3088178 -2.3435047 0.037077073 5.276599	Ambroxan is a diterpenoid derived from sclareol that is responsible for the odour of ambergris (a solid, waxy, flammable substance produced in the digestive system of sperm whales). It is an organic heterotricyclic compound and a diterpenoid.
115149	-0.99006945 10.243482 -0.506325 -4.840961 -0.24835518 -18.527573 -8.808472 2.6671662 4.129527 4.9643264 5.2645817 -8.540733 -3.0351105 16.78734 8.941212 -2.1081269 11.630657 -2.5155716 -23.364847 12.7417345 -6.7585297 -14.174304 -8.970623 -9.914645 -6.584796 -0.90322936 0.8654544 13.471993 -1.227192 -5.459709 1.5801873 -3.2949572 3.7086022 10.035177 12.837266 2.9984741 -1.0466776 9.880449 0.24445835 -2.741812 -9.561977 3.1739516 3.9591625 -3.9521317 0.61597645 -6.4067693 5.884917 -0.8560874 0.3877659 18.14701 12.730661 -2.742181 9.237237 4.139451 5.226111 3.5775487 -9.11385 2.208391 -5.1179504 -0.7098445 -0.53747475 -7.5210323 -4.306571 8.21603 -2.2643352 -0.24285898 3.1129653 3.4229956 -0.47071314 -0.47207052 3.1519806 4.574224 -5.0307083 3.457916 -1.1789865 -7.9309435 -18.457596 20.626593 8.583923 11.403464 -4.678053 -7.3599334 0.31263107 5.288356 3.722999 -5.874531 4.766226 -3.4457219 17.316578 -7.508285 -2.3855827 -5.2811723 -1.8473997 1.7497251 -2.602807 -2.445072 3.5606027 1.425194 -6.636673 -2.3649259 5.342729 -9.464535 -16.367188 -3.7748756 11.371239 5.1639385 -2.1705785 -6.8696275 1.7137821 2.5352838 -7.1327434 -0.7553915 0.5160569 -1.5857592 15.815016 -10.914371 -1.9090428 1.5473022 9.951323 11.663457 7.9175324 1.789798 -11.30036 -4.8419375 13.363536 -19.751894 15.11303 9.3955345 -9.518037 4.77171 3.4551718 1.8975464 -16.229502 8.472106 23.06336 9.189508 2.0901592 -5.1537733 11.93309 15.071051 -7.1198254 -1.9072424 -0.13468802 7.3159223 20.431404 -10.313193 -6.5522823 9.620558 -14.649646 2.0912502 12.320176 -1.3498534 -19.09724 5.526089 -1.5975832 4.245785 14.474979 7.3821063 10.983049 -10.972836 -13.442514 1.8024226 -5.9964085 -4.5813704 7.5025277 -3.815133 26.907057 8.544559 -8.993362 -4.8681507 1.2993734 7.4693785 10.984947 -4.018087 -0.3002504 -2.2834532 10.166397 8.008137 -4.796814 4.105409 -0.12025678 0.74664146 -15.925476 -3.4880269 5.838521 -4.445923 -7.9615283 -1.7590373 2.1062834 2.698062 11.82991 2.4236233 1.7371964 3.2643085 -6.4486575 2.0785646 8.693949 -1.8760985 1.6987808 1.5090029 2.2055576 -9.929693 5.127152 10.755843 2.2994902 -0.364436 -0.8243409 -3.0479538 5.6891603 8.241882 1.6253365 5.301301 -2.8104599 -5.3803916 2.4477272 5.2674417 -2.1674266 0.0058500096 1.2049568 -6.3847938 2.1620917 -8.565737 -5.9926305 3.362323 -9.740959 -6.0465555 0.04253538 -1.552029 3.6474392 -2.0494895 3.5120695 8.512004 9.180548 -2.6087384 -3.2096882 1.4404066 4.1002192 1.8844917 -7.526886 -7.0197606 -2.5517435 -8.047287 -6.7551785 -0.82053465 4.803524 -3.1868289 3.7843626 -4.49591 -6.358451 -1.257632 5.538672 9.341113 -1.0374972 3.334107 1.3263373 4.1805677 5.049505 -14.071815 -3.29446 -4.6462235 -5.8586955 -7.7477612 -5.1720743 0.5659475 -9.949514 -4.5480328 2.7971272 3.6709023 6.555009 4.938665 0.83137655 -3.0421758 -0.009928815 12.6562605 17.811869 1.6199867 2.8490734 2.152903 3.4165137 -0.8267871 -12.737821 -9.341905 -4.165125 9.501198 9.61735 -10.967981 -3.3014903 -4.950092 14.085448 2.7999542 2.4030354 -1.1072854 18.520683 -1.3001705 4.5666513 -14.527619 4.517283 -6.920341 3.7245932 9.239338	Amarogentin is a secoiridoid glycoside that consists of (4aS,5R,6R)-5-ethenyl-6-hydroxy-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one having a 2-O-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-beta-D-glucopyranosyl group attached at position 6 via a glycosidic linkage. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a metabolite. It is a secoiridoid glycoside and a monosaccharide derivative.
126456486	12.332232 24.708956 8.017338 -12.243891 4.8257017 -27.200174 -9.289941 17.58497 -2.4983296 18.974627 27.119217 -17.459332 3.2449403 7.9308577 6.9237385 -14.952298 9.948063 3.647053 -38.776325 13.387822 -21.43245 -20.087072 -18.111584 -22.684496 -20.739607 11.011033 7.953491 25.556095 -12.419072 -20.057167 -2.234354 -6.405979 -0.6051901 18.36821 28.543308 13.388713 4.7259774 24.246471 0.8474877 9.60717 -11.49506 -6.704794 -4.459552 -9.265745 -22.477755 4.6209655 7.6430984 0.2655877 -6.8483324 8.335846 28.224209 3.293361 17.546598 14.659193 19.063442 -9.29464 1.0035682 -1.8017141 -7.834839 -14.583985 6.4247894 -17.172537 7.500078 20.48942 -0.7086076 0.4831058 9.485455 1.443212 9.93626 -5.9428787 5.032897 6.0623407 -23.146599 7.663189 -3.5316508 3.9296248 -21.928654 12.846533 9.28144 8.942212 -11.466709 -10.615921 -0.101745084 15.616585 4.1629252 -3.0010726 9.397964 7.8323855 22.650583 -13.613963 -1.7858655 2.7432253 12.297152 1.8294861 -9.735776 -0.053623274 14.524957 -1.7695184 5.6731715 6.3595834 12.515373 9.0861025 -14.35201 -2.4893234 -8.684776 1.8796023 0.4400084 -2.5526993 11.706757 25.929255 -21.155745 -4.0399723 -20.584854 -6.536507 14.326894 1.9141389 -8.485879 6.1937675 18.300545 19.738455 29.456285 -3.9736333 -20.150043 -0.2771358 18.217201 -36.483677 34.58348 24.438389 -4.7132773 27.772047 19.762669 -6.030855 -20.6553 20.465288 29.584154 -1.8355192 10.367251 -0.74042046 34.60728 18.879393 -1.8123076 -5.647519 6.490871 19.832464 32.232346 -33.912094 -7.674579 32.61617 -26.497816 1.3170215 12.981347 0.4154062 -28.8378 2.927964 -5.8728538 4.3666067 16.493927 26.112152 32.54612 -12.718395 -22.036575 8.243733 -19.756138 -14.6022 16.973398 -11.471822 27.28841 20.46963 -21.115602 2.9688818 6.667297 18.825201 9.577236 -3.5971496 0.38166302 -4.528934 31.793201 11.679628 -4.0540743 -9.838595 3.9357316 0.7499471 -11.641151 -3.635579 16.430344 2.2917833 -7.168154 -3.7129295 4.974142 4.6242247 15.911384 21.265574 3.4873383 -4.7625437 -4.9223633 8.945902 8.426043 -0.7737136 1.8380874 0.6509319 -9.067925 -9.468446 12.410066 16.88299 4.3720655 -0.40248716 3.9579985 -6.6393666 16.014946 10.832178 -0.7933816 5.4276614 6.5364566 -3.5148096 3.2091699 6.8483214 -3.5888865 0.9700661 17.4492 -2.8241124 -4.751996 0.6679232 -14.5136385 9.572671 -27.535856 -5.560946 -9.266307 -1.3194951 -2.203142 2.0118032 2.020594 14.673219 -6.2251487 -10.969938 3.5515788 1.2360072 24.294024 -8.391194 -6.9990587 -9.941906 4.9731216 -1.2583311 -0.16587754 -9.630762 11.948258 3.1822217 1.4543345 -5.113154 -6.243907 8.067164 19.877178 9.021781 5.317744 0.6620503 -0.055017516 3.6059656 12.561948 -20.337975 -11.451662 -9.82321 3.1662982 -12.76013 -5.7157826 -6.714318 8.29828 -1.3807483 11.63801 0.8756764 16.09314 -8.344596 -4.3532004 4.3751535 15.384117 1.8573732 19.312456 14.092594 -1.1801504 -10.792725 5.978467 -0.03381096 -4.1123366 -1.023571 -12.542813 1.7859938 18.321465 -2.1513 1.2964959 -10.92514 12.912492 1.4003341 20.762058 2.9897158 16.770102 -6.130422 6.948239 -16.97371 -1.2196212 10.572529 7.4416027 9.772817	15-oxo-ETE-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 15-oxo-HETE-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 15-oxo-ETE-CoA.
71464543	0.5022846 2.7487056 0.8615324 -6.4404593 2.1582131 -7.6576223 -1.5770528 4.2860117 -4.366405 2.5938716 4.9020023 -7.96482 0.82071567 0.22537847 -1.3970563 -4.9934278 -1.724541 2.6810713 -11.21739 1.7203221 -4.8419585 -6.5417285 -0.4695599 -9.329523 -3.0961447 6.605726 0.69201404 9.366557 -4.351274 -8.353007 -1.3088753 -6.8365097 -0.78087926 5.3124485 5.263127 6.4259033 -4.0401087 14.110442 0.4325655 9.595613 -4.7682548 -5.0773244 -1.6930896 -1.856492 -11.726043 0.96247745 0.20152457 1.2971407 -1.0870671 4.2694206 7.4928846 1.7494625 6.610716 3.4647079 6.784 -4.977177 2.5762985 -1.0987761 -0.81875 -3.5595288 0.035963774 -9.212177 2.781912 8.872005 0.81267416 2.3348231 1.7397571 -0.10983753 4.5632343 -3.530715 0.7937739 2.9280207 -6.0480947 4.7321515 -2.255817 -0.11992256 -5.2664623 3.123454 1.3231307 4.887881 -5.385609 -3.2956996 -1.8484149 5.536932 3.0218384 -1.8177537 2.2575765 4.897538 8.129289 -2.710844 -1.3084551 4.7261333 4.91183 0.745939 -1.5062027 1.0894932 3.3987224 -0.33568364 2.4852688 3.896676 4.375759 1.5217679 -3.6032789 -2.5845227 -10.361828 2.481433 -1.0413653 -3.023986 3.7708738 9.133358 -5.7598057 2.2035494 -9.385997 -1.138936 2.4793828 3.4981697 0.91783 4.135583 3.5468822 6.6247816 9.763611 0.40653163 -5.513454 -1.1289676 1.8386045 -15.4654455 9.487415 12.546739 0.13701877 5.6474524 9.476721 -5.6994534 -4.871263 3.0649307 5.7062774 0.28478783 2.8974168 1.6058772 15.314993 0.4628669 -6.3543687 1.5144079 0.4081182 5.2216916 11.868447 -13.481004 -2.261282 8.755694 -6.615423 1.3163903 3.478698 -0.7322988 -11.186838 1.6979648 -3.9600902 4.4452214 5.919165 8.864979 14.306812 -1.2273097 -10.353644 5.186548 -4.2780128 -8.087593 5.5331087 -3.4303646 5.986367 9.685751 -3.7103145 7.0773673 5.1438637 8.597523 0.74652994 4.2950435 -0.65057784 -0.25836688 15.363926 5.2277393 -9.8930025 -11.551376 4.515304 0.14212911 -6.213033 -1.8891307 6.8924456 3.5638137 -7.9836097 3.3531618 3.3658986 8.183305 8.801289 13.598516 -0.49303108 -2.4675894 -2.1226513 0.37944034 2.5803661 7.576232 4.213347 0.049502127 -8.189544 -1.1245203 3.0187216 3.3108392 2.4288123 -4.306632 2.82807 0.5955327 3.3650687 3.0532947 -3.346462 0.07152438 2.246603 -6.3584685 1.0852003 -0.3137357 -6.9189334 -1.2152401 9.1643095 -1.7927382 -2.0829487 6.8875403 -6.09412 4.4903383 -14.825917 -0.08234522 -4.043315 2.8508816 -5.076625 4.91465 4.242132 3.7689342 -6.488935 -6.525564 3.9427156 1.9399931 10.8109045 -0.51027554 -5.488833 0.5538473 -0.37156305 -0.101387024 1.6696073 -2.297897 3.3305292 -0.61953896 0.584276 0.27926525 -3.9396765 3.6609159 6.010469 2.8566418 -2.2206252 1.3624035 0.27403933 -1.1425273 7.363946 -4.80832 -4.141509 -4.831985 3.7682815 -7.5684004 0.6927394 -4.28442 5.790312 1.978924 1.2202256 -5.7535443 6.837521 -3.560035 -6.2110257 -0.8685476 6.3080745 6.7534456 3.538949 7.664386 -2.6975117 -4.032779 1.6890886 -6.2429223 -5.490273 -0.49836594 -1.6114837 -1.7062081 6.2163763 2.9177086 3.7147076 -2.2882636 4.601702 0.9480808 11.570284 3.02042 6.005653 -2.9400566 2.6623363 -9.806119 1.545017 2.5908446 6.7038207 5.9000554	O-(11-carboxyundecanoyl)carnitine is an O-acylcarnitine having 11-carboxyundecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
40466954	-0.81967604 3.5459573 -3.1025362 -1.803657 2.4133499 -3.995491 -8.459277 3.3580976 -1.8623782 3.3813262 4.7748365 -5.805918 0.8494263 7.0578766 0.56997764 -3.3432229 4.8474836 2.2042437 -10.878385 3.2667146 -2.1807806 -2.804591 -3.9674978 -6.136124 0.4025915 1.14786 -2.4917834 7.391247 -1.469179 -6.251815 2.0072446 -2.3834229 1.0972 5.00773 2.6226795 1.0188553 3.4891646 8.088524 -2.0833673 -5.5136023 -4.7310753 -0.65305024 4.2582035 -7.315455 -4.512171 -4.3019495 5.8873553 -3.621862 -1.1596587 1.9397151 6.604734 -1.5834389 5.752416 2.563535 -4.4675856 0.4084322 -3.1384783 -3.341158 -4.044729 -1.7246941 0.032017015 -0.7385601 -1.2471776 7.2337794 1.4824682 1.1651429 0.32823056 -1.9780952 -1.187489 4.2288957 -1.7721128 0.46621764 -1.6013184 1.808245 -2.7639942 0.35841018 -1.1105474 6.0131216 8.937092 7.9979234 3.3850377 -2.1445048 0.8332181 3.6988485 -3.1607113 -4.296921 4.614132 -1.8258502 9.877868 -1.82194 -2.6792789 -6.590679 -1.398337 -2.895651 0.5031574 2.0462077 0.15669096 0.17542806 -4.328409 2.6862593 1.2726561 -4.0282216 -4.8772373 -0.61395717 0.63384867 6.6727734 2.0852783 -4.0390615 -0.80345666 5.3367615 -4.2354574 -1.5371712 -2.2846794 -4.987673 8.349534 -2.5317223 2.7548244 1.9279066 0.58781314 7.155769 3.7256753 -2.2908344 -5.040199 1.0744021 6.91557 -8.7606945 6.578383 4.493982 0.6726176 4.951685 5.7647285 -3.0945914 -8.375327 1.1794999 9.072813 3.8337169 0.4661431 -1.910655 2.9523904 3.7105484 -3.2325118 1.7099895 4.0512776 1.0720496 4.82219 -6.689386 -4.389244 3.5693867 -9.347536 1.6848463 5.5901337 -6.136752 -9.01901 2.521606 -1.6356697 -0.045442715 3.4817147 2.3243394 1.5955583 -4.046642 0.67115176 -1.2538335 -3.8178623 -2.4757483 3.7500215 -2.4962003 10.327048 4.1529274 -2.8109367 -1.9286255 -0.073590696 1.2261214 7.0093565 -3.1286137 2.901608 -5.6754084 4.660952 -2.453717 -8.909161 -0.3861969 4.590566 1.585014 -4.175549 -4.39764 4.9243855 0.6299856 -8.485337 3.9010086 1.2754593 1.7015629 9.808483 -0.9830049 -4.7088647 0.17384452 -2.1479356 -3.464182 3.1162426 0.31598955 1.8312676 1.6388241 3.0546086 -6.477301 2.5439417 1.3899571 2.380806 0.07453892 -0.8576421 -1.2307742 4.691178 1.7985735 -3.1810021 7.9912467 3.4801707 -2.9231064 5.782139 2.4662426 -2.3751245 5.4616613 -0.35389516 -0.8872045 5.3835964 -9.006276 -6.609866 -2.9355724 -6.361504 -0.49101138 2.6721404 -3.4410877 4.234814 -0.15848395 2.6765215 9.3838005 2.9767559 -2.4564295 -1.9336674 1.4546711 -1.4162664 2.0329506 -1.2343268 -1.4824022 2.7598617 -5.7748685 -4.2032003 2.4404242 -2.8657377 -3.0818045 4.4447126 1.9769324 -6.4955964 1.3074034 3.9448023 6.1884737 7.591574 2.0891283 -4.186764 -0.045872226 4.82449 -6.0706663 1.369431 -7.151501 -2.2018793 -0.7959241 -5.295844 0.5117788 -4.7881703 -2.810291 -0.23720048 -0.39347184 3.691412 1.1340923 3.884345 -4.385208 0.8844104 11.433288 13.620191 -5.1334853 0.9322976 9.039028 -2.6113348 -2.942012 -10.642147 -9.872993 -8.926616 5.8520584 2.7386665 -2.4156044 0.42377153 -2.6590185 6.2070713 1.4295967 2.7913609 2.5161927 11.608841 -2.7322469 2.0986836 -9.419946 2.3248365 3.7695467 5.55404 6.8169312	Escitalopram(1+) is a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of escitalopram. It is a conjugate acid of an escitalopram. It is an enantiomer of a (R)-citalopram(1+).
947	-0.22103387 -0.2196362 -0.1352708 0.35278013 -0.39013627 0.5244666 -0.20807818 -0.4127722 0.31779897 -0.025050852 0.08166912 0.019560419 0.30706593 -0.2387174 -0.3239106 -0.4341764 0.46846175 0.012872919 -1.208784 0.38639957 0.5397572 0.48467833 -0.22453731 -0.20149791 -0.55754113 -0.18971944 -0.31474173 0.16632287 0.24567677 -0.7074072 0.17509478 -0.039498143 0.08027959 0.39256343 0.9492159 -0.6715175 0.34780464 -0.037099034 1.0030891 -0.78101635 -0.029005885 -0.20872879 -0.38829356 -0.30027655 -0.5106026 -0.22452365 0.4926407 -0.29611978 -0.25259382 -0.42366225 0.89605504 0.30387193 -0.021881934 0.32593787 -0.46853 0.04116638 0.015057296 -0.25960815 0.052717064 -0.43080458 -0.30899286 -0.082334645 -0.009179309 0.46007282 -0.13737127 0.52155316 0.32627344 -0.109865114 -0.25506237 0.71443 -0.057404485 0.41618073 -0.6101889 -0.2964154 -1.2619909 0.5424301 -0.29962486 -0.155878 0.2669279 0.76657367 -0.022064745 0.049441475 -0.4291087 1.33197 -0.43074793 -0.38802516 0.21546932 -0.33461076 0.6112553 0.48228696 -0.4338436 -1.2185537 -0.33140537 -0.073504664 0.45124474 -0.1367394 0.7414231 -0.38402504 -0.21487233 0.40156335 1.0235628 0.13758945 0.18809506 0.19337839 -0.5323634 0.3303185 0.60934484 0.49210805 -0.26811275 0.4892971 0.12240982 0.15164044 0.121472694 -0.4611287 -3.3050776e-05 0.3363806 -0.05431626 0.20368546 0.13269606 0.2358526 0.0073982477 -0.88118744 0.15306062 0.20996246 -0.14548562 -0.13120733 0.59194654 0.1126683 0.10249081 0.26736546 0.18820535 -0.71964824 -0.50080824 0.21570973 0.3870992 -0.23183715 0.010235317 -0.43510896 0.20185058 0.09990887 0.0026974902 0.5013269 0.90018284 -0.03900955 0.5017719 -0.4932077 -1.1560698 0.523228 -0.62881184 -0.15919136 -0.020621628 -0.2848454 0.2661211 0.36942047 0.20885684 0.46433595 -0.27578455 0.34005573 -0.6486603 0.36917317 0.33635047 -0.10283065 0.26273704 0.7221128 -0.014997937 -0.88746774 1.0505565 0.5728111 0.21195413 -0.23180892 -0.62258655 -0.06217173 0.5519457 -0.57220775 0.55032593 -0.44803882 0.49970093 -0.37401178 -0.6024581 -0.4955945 0.17217681 0.07509281 0.63499784 -0.40655 -0.068153694 0.27146068 -0.819515 0.18931985 0.34102786 0.08558883 1.027906 0.29314402 -0.50943846 -0.26255092 0.1932939 -0.17501244 0.23368 0.27845454 1.0028315 0.009076044 0.6099934 -0.0058061723 0.5657684 -0.05408284 -0.050213024 -0.52129596 -0.34985816 -0.14426093 -0.01935038 -0.013068736 -0.24839225 0.86426103 0.088057466 -0.033302367 1.0079023 0.5687163 -0.5968164 1.2662734 0.57061714 0.8253099 0.8117852 -0.54128987 0.088667646 -0.39539665 -0.23463075 0.5885105 -0.29791945 -0.4967559 0.3837975 0.70746005 0.070817284 1.1244962 -0.26397592 0.4349267 -0.21897945 0.26442385 -0.5385645 0.37330246 0.01568295 -0.031783268 0.7285757 -1.0526386 -0.11064477 0.17013189 -0.2145015 -0.031415045 0.43561432 -0.36567158 -0.8871243 0.13150944 -0.24040952 0.13149267 1.6269231 0.390308 0.11754925 0.4163902 0.0054692104 -0.96347886 0.46429527 -0.34457925 -0.4968654 0.23316203 -0.37023875 -0.5776094 0.42333922 -0.53591853 0.6427806 0.3596243 0.58479416 -0.45986474 0.11710155 -0.094733246 0.21272078 1.4821813 0.9792191 -0.5259727 0.47721195 1.2407632 -0.082224965 -0.42512828 -0.5206019 -0.91702324 -1.5611026 0.06870276 0.60712695 -0.110153586 -0.41240624 -0.34929383 -0.1843742 0.3102796 0.7729374 0.35123634 0.40016377 -0.1652339 0.21677408 -0.581518 -0.2511629 0.73129916 0.76093787 0.24129505	Dinitrogen is an elemental molecule consisting of two trivalently-bonded nitrogen atoms. It has a role as a member of food packaging gas and a food propellant. It is a diatomic nitrogen, a gas molecular entity and an elemental molecule. It is a conjugate base of a diazynium.
6428782	1.7340648 2.4353886 0.41516766 -1.2183113 -0.8962573 -1.2776544 -2.3259063 0.95311636 -3.4784107 2.7734442 4.4080467 -2.149724 2.1422422 1.3739113 0.5303352 -1.880598 2.6812265 1.5758454 -4.1171927 0.5625939 -0.5106834 -1.2543321 0.083348244 -2.1398501 -2.0548253 0.2507353 1.2745178 3.8693738 -1.4980068 -2.5477571 -0.30462864 -1.1428006 -1.1881492 1.7642764 4.519884 2.8423088 0.41765743 1.3191376 0.6150495 1.2917514 0.7740948 -2.0295882 -0.14104892 -0.7157991 -1.5514593 2.0528758 0.5464566 -0.18627405 -0.4039028 0.11785437 2.1354272 1.506838 1.5216591 1.333926 -0.5356058 -0.8360034 -1.3276906 -0.3838451 0.4444322 -1.1662941 0.45836887 -1.466561 -0.5310079 3.059284 0.6280316 1.147377 0.8587816 -0.039429963 2.080417 -3.06595 1.7698584 -0.6831857 -1.8524535 0.14811875 -0.4898037 0.554751 -1.5373461 2.666952 1.2544242 1.4674892 -1.1023169 0.104402706 0.4650041 3.4025135 0.088306054 -0.44764715 -1.3452296 -0.9911351 2.8742764 -1.8818529 0.92014647 1.3863232 2.1028762 -0.34466425 -0.6870424 0.30877385 -0.062050253 0.02058229 0.62006617 0.44075167 1.0356064 -0.14112188 -1.5329914 -0.31036198 -1.8995714 1.9835123 -0.22055209 -0.044183455 1.3132826 1.333096 -1.9220173 -0.034823686 -3.487152 -1.9124417 -0.80862474 0.30155534 -1.836684 2.673695 1.8169152 2.5634375 3.4830413 -0.19625093 2.1496685 -0.117724255 2.1334026 -5.148556 2.8706062 2.7406504 -0.94940007 2.2428548 2.5165565 -1.5028743 -1.7858669 1.2992104 1.6160016 -1.1301692 0.6481888 -0.38983607 3.286653 2.0755444 -0.52070034 0.27290702 0.40898842 1.1886339 2.0572124 -3.9039876 -1.5328112 2.319665 -1.8249127 -1.0425494 -0.99989444 -0.4081876 -2.8302414 0.6752909 0.71818584 -0.7417219 -0.43151456 1.6069744 3.87998 -0.7094791 -3.2510848 2.7638159 0.2383233 -1.4147909 2.8854032 0.26165545 0.54375666 3.1776237 -1.439805 0.8163415 0.48741376 3.8025656 -0.40394926 1.1848726 -1.0819503 1.1825566 2.9694207 0.64575624 -1.431967 -1.5852461 0.6028374 0.4283003 -1.8639771 -0.2803278 1.3757192 0.39130285 -1.6427695 -0.34874544 0.31195515 0.8537323 0.57357746 3.3367105 1.0721493 -0.5764799 1.5012339 1.5520376 2.2177238 0.38899854 1.7075862 1.2473216 0.34117573 0.5042994 0.3564558 0.05039797 0.23190808 -0.3340586 0.29130515 -0.9234772 1.3916935 -0.31403273 -1.3161834 1.1416899 2.4686313 -2.3174472 1.3741095 -2.0198672 0.82421243 -2.218051 1.309813 -1.0893701 -0.9264623 3.1093411 -1.8308167 0.98218364 -3.0430534 1.7383648 -1.751784 -0.8129649 -0.8440013 0.97429776 0.97345257 0.64351225 0.65141207 -1.141859 0.8187196 -0.56640124 1.1019772 -2.0360355 -1.8414748 -2.525737 -1.7266767 -0.44361752 0.7783928 -0.7028657 -0.3162205 1.840473 -0.59347486 0.7423287 -1.4270079 3.0766425 1.6073095 0.3791872 0.50917494 0.4599366 1.0613346 -1.7905766 2.690233 -0.4553437 -1.7933598 -1.5683544 1.1926804 -1.6061146 -1.7603495 -1.6914058 -0.012190491 1.4206004 2.6133914 -0.5247033 2.562176 0.056930766 -0.8262116 -1.7239636 0.0639749 0.7644792 -0.8715762 2.628996 0.297465 1.550554 2.2187128 -1.1369792 -3.2738116 2.026123 -2.0265775 0.9280547 2.1457794 1.9352936 0.69030666 -1.180561 1.9657173 2.802783 1.449271 0.9057925 1.1873329 -0.222741 0.5834086 0.076253936 -0.2199584 0.8766754 0.474615 0.7592615	(2Z)-hexenal is a 2-hexenal in which the olefinic double bond has Z configuration. It has a role as a plant metabolite.
23238195	-3.3376048 3.316848 1.4218633 -4.207382 0.5830076 -4.915204 -4.8357024 1.0646051 -2.8360963 1.4692413 7.4825883 -5.831743 1.3736718 4.3156776 3.3610702 -1.1446165 0.014196664 0.32043007 -9.050288 4.593829 -4.1897416 -4.1691885 -0.49974766 -6.1297746 -1.8164481 2.1518476 0.84989035 6.191441 -2.4097195 -3.282054 1.7410493 -3.586641 1.317488 4.6615644 1.3774893 4.9338527 -0.23000723 4.0624776 0.2696622 1.1996512 -2.5465224 -0.44481182 -1.8692281 -4.320809 -0.22464803 -3.4785635 4.4248805 -2.489181 -0.1466286 5.636353 6.3573766 -0.41281807 3.5838826 2.1812901 1.5607972 -0.19911161 0.7583804 -0.90046066 -2.3360624 -2.1407208 -2.019526 -1.4363525 0.048530847 3.343379 0.28817722 -1.7859066 1.6003951 -0.99022377 0.6669605 2.2995703 1.0672127 2.9007206 -2.1557899 2.5276234 -2.5368793 -0.54910934 -5.162595 4.5606346 3.6237903 6.5485754 -2.720016 -3.8372135 -0.78932977 0.90682465 2.3741884 -3.0176163 -0.32952374 -0.7392616 8.051216 -0.44498396 -2.0937967 -2.2562947 1.222195 2.1450803 1.8139684 2.1607678 1.3323687 0.42528206 -1.5013422 -0.06849669 1.0208827 -2.4735017 -4.5748143 -3.2375572 1.080255 0.9845363 -0.9308887 -5.3937087 1.1127355 3.5876737 -3.9178648 -4.6797276 -4.6582747 0.54152226 5.4720182 -1.3337 1.308385 1.374017 0.08733651 2.0500066 3.4564433 -0.7008158 -3.4998035 -0.46819136 4.311096 -7.3536386 5.7231655 4.6720695 -2.7577162 2.4676952 4.36114 0.5799476 -5.4090586 2.3841057 5.0250983 1.5100824 -1.8881638 -0.53566545 5.8838162 2.8708913 -3.1645901 -1.3987501 -1.3269085 3.191474 6.685123 -7.931389 -0.4370648 2.2197514 -4.2764735 2.8037426 4.7950697 -0.42459437 -8.365412 2.2285645 -0.8127793 2.6402638 5.9356155 1.8047096 3.5821867 -4.9131274 -5.0705276 -0.2673712 -2.499817 -3.465569 6.316434 -3.4351053 6.292266 4.805397 -4.1142583 -0.22559269 0.49366033 2.291039 2.77185 -1.8047003 1.8741868 -2.4510825 5.1180673 3.449492 -5.5037107 -4.1764565 4.2282166 0.016314149 -4.3245525 0.15790121 3.9233105 -0.3601185 -3.9574792 1.7774457 0.7838713 2.7880461 2.6794424 2.004233 0.43183702 -1.7377979 -3.4720113 0.25059402 1.7938914 -0.36793512 1.7471277 -0.3844412 -0.3432865 -2.7165425 2.9761045 2.8818574 -0.25292328 -1.1386825 -1.2070489 1.0643692 2.9579642 3.3915367 -0.990879 2.6157606 0.63111717 -1.0721236 1.7744118 1.4859849 -3.5712442 3.1298497 1.7210516 -0.99463767 3.7689779 -2.0379708 -3.5579846 1.1095136 -6.060287 -0.44682503 3.10182 0.41019654 -1.908192 -0.41079557 0.5650828 6.3876796 -2.29614 -3.854644 1.0005 0.2868765 0.92799556 0.29007453 -0.10175746 0.380331 1.4688284 0.008813113 0.16180108 -1.8125179 1.9034896 -1.5646605 -0.06561905 -0.53869075 -3.333647 2.7896757 1.9972099 2.9523246 3.934384 0.54780155 -3.0657268 -1.537441 2.1931975 -4.323182 1.5654304 -2.0910773 -0.39330146 -3.7524285 -2.3295007 1.3587179 -1.567142 0.80485 0.27709043 1.7276038 3.1155567 1.1218538 0.49973458 -2.0067317 0.4389124 3.8388543 8.457448 -2.7308042 1.8168937 1.2779714 1.3318172 -0.47458225 -5.4390206 -3.9268222 -5.19597 3.712141 6.626045 -1.7265257 2.0746176 1.1345129 4.7945366 -1.3592975 3.7774737 0.34807283 5.993032 -3.7406409 0.7999213 -5.323641 -0.50503325 -0.17988795 2.6974049 4.407212	Midodrine(1+) is an ammonium ion resulting from the protonation of the primary amino group of midodrine. It is a conjugate acid of a midodrine.
440558	5.928134 5.664766 -3.030672 -4.124169 -5.493236 -7.211323 -7.8098426 -0.6169934 0.43245575 10.597143 6.4764857 -8.482966 -0.28246042 12.565227 4.7059655 0.74361366 8.620707 -3.3899336 -8.868319 4.2155194 -6.5621004 -8.899552 -8.78401 -4.3121943 -9.6172 2.0542622 1.4888748 18.793743 -1.8122234 -6.7486153 0.6577192 2.423195 -1.6957623 5.380694 12.283875 1.5833294 -2.3191905 3.5937636 -5.266884 1.0258471 -3.029079 0.7897968 11.80813 -1.3362689 -2.6358771 -3.483609 3.9877734 -1.7821082 -2.173784 6.207927 7.6293354 -5.3391023 6.821128 0.9014729 3.6504877 4.935481 1.4325924 4.7339964 -1.163859 -2.540127 6.699425 -9.821902 -3.5699716 11.713549 -4.697459 -1.5198653 2.1857536 3.720641 2.1709266 -3.4073691 -2.68824 3.6253965 -8.430417 -0.93297046 3.2915387 -5.166649 -3.9215405 11.316006 5.027636 3.0293887 -3.7712417 -0.8820808 -1.023756 8.317173 4.109913 -6.8989763 4.260854 -6.2170134 13.40916 -5.257762 3.3566585 -2.4120731 -0.31749806 1.872498 -1.9044844 4.5659285 -0.9415444 1.7380512 -4.6865563 -2.2380028 0.32656386 -8.722159 -9.345346 0.34668222 5.8691177 4.528985 -7.557383 -6.6846933 -3.5506897 7.3663225 -8.194188 2.5337977 0.061541066 -0.6866495 5.2566595 -6.09604 -1.4565157 0.3188349 7.5208144 10.052723 5.467761 3.3984401 -0.52161825 -0.56355953 6.884596 -12.194062 10.673938 6.047694 -6.0530624 7.5688148 5.981833 1.790194 -10.535629 1.9641917 8.877823 2.3834298 3.3329635 4.5337524 10.93822 9.071779 -8.142813 0.61691874 -0.3684632 6.0330906 2.2580726 -9.748528 -5.648167 4.188 -6.4120054 1.0179892 -4.530749 -4.2242775 -10.123073 5.1278696 6.4380875 -3.0676537 5.5245 6.3747993 8.4958515 -4.1692467 -8.379148 2.923108 -5.4999866 -6.055487 -9.860075 -1.9345696 7.2809787 3.2941573 -5.188095 -2.298129 -0.34238064 6.2720537 0.39616752 3.05661 -2.6735296 -4.0188303 1.2225428 10.657445 -3.7712317 0.418445 -1.5850056 5.756405 -8.14769 -2.5185041 6.7673583 0.4776837 -5.0327616 0.7312483 2.7531579 3.9988534 6.9298162 8.456316 6.1026483 -7.114479 1.791201 2.4677327 8.485259 -0.335427 3.1032887 4.7915187 3.7792137 -0.57347786 6.968343 8.121175 4.0482626 4.9927096 4.412438 -3.652492 3.198909 4.839853 -0.59873956 -0.27192655 -5.657643 -6.806576 2.4973774 2.7314208 1.6109315 -3.2930984 0.62330806 -1.103717 5.234039 -4.726944 -4.617431 0.7458304 -1.4274509 -6.255411 -3.791451 1.6237066 -0.17678358 6.124684 0.48802322 0.35242552 4.6196046 -3.517725 4.338761 2.312169 3.9275494 -0.66641396 -0.8809607 -9.9025955 -7.0886655 -0.32435396 -3.1301742 1.5727684 -5.910635 1.0824019 -1.1656274 4.1016936 -3.7815666 -3.9208934 3.0454848 1.3866065 -1.4763525 2.8916266 0.38662732 6.6198263 5.2795095 -3.9602973 0.55481124 1.6787279 -6.3764133 -0.364895 -6.9545455 0.51416695 -5.291736 -1.1830354 3.666836 -0.39575633 5.0027537 -0.28475884 -2.1525455 -3.1412525 -4.1943913 9.291723 6.3333693 -1.3976313 -1.0051675 0.51391035 0.14508203 -7.0849347 -12.275753 0.20997372 -0.4174798 0.49958837 2.2591715 -7.6386485 -10.639437 -1.2430376 10.710564 5.2745056 3.8479195 1.1455824 12.072043 0.37281185 -4.3523984 -12.522534 1.6863995 -2.0173988 1.4952475 5.850407	7-dehydrodesmosterol is a 3beta-sterol having the structure of desmosterol with an extra double bond at C-7--C-8. It has a role as a human metabolite and a mouse metabolite. It derives from a desmosterol.
9378	-1.3776737 2.9109256 -1.0291853 -2.4680653 0.31888914 -5.904638 -1.9031984 2.3090565 -2.6056013 1.2880044 2.9978688 -4.5520678 1.4356687 3.0373669 1.7459159 -0.6299533 0.84783334 0.4824358 -6.372423 2.927616 -3.8064046 -3.7406905 -0.5392753 -5.0912294 0.21417071 0.19175927 0.7032096 3.4619727 -2.2805467 -2.1756132 -0.7372224 -2.0242858 1.5870994 1.7492872 -0.012231663 2.929932 0.8895684 1.5407835 -0.09014513 2.265256 -2.1033976 0.6726526 1.1966355 -2.204488 -2.4289393 -1.004367 3.057052 -0.36842445 -1.3428713 3.7639961 3.518728 1.9717782 0.8393219 2.4951534 0.21217257 0.23643911 -1.5427264 -1.3435484 -1.1681521 -0.36649436 -1.9342407 -1.7584075 0.76305664 1.6571118 -1.2589455 1.3823674 1.0004945 -0.43491656 -0.6887726 1.6913307 1.3177438 2.3051877 -1.0338777 1.1218288 -1.6026114 -1.5433954 -2.5114675 2.6311932 2.4346702 3.216522 -0.51360637 -2.4749281 0.46021348 -0.011898629 0.3818717 -1.9280815 0.871281 0.50980055 4.4191008 -0.920727 0.21884269 -3.3615203 -0.61987233 0.89158577 0.5449991 0.96069765 0.07725501 -0.07019386 -5.1359487 -0.075966164 0.6666432 -1.1500653 -4.0673485 -3.2997763 2.4329646 0.115484916 -1.6092238 -0.52188087 0.70580924 0.5618975 -2.131113 -3.2248762 -2.5193174 -0.6958444 2.5218337 -2.2517827 2.4486914 1.1610909 1.1790998 3.4471262 0.5904456 0.60779047 -3.7326608 -1.1750984 3.6863008 -3.054967 2.4574625 5.6034684 -0.5069757 -0.044161826 3.7027843 1.612664 -4.4349504 0.7873723 4.4528136 1.543878 -1.6930959 -2.039892 4.4975286 0.91749674 -1.4074713 0.07465527 0.13724598 3.4811988 7.020075 -5.8679934 -0.7302048 1.0130098 -3.3056636 1.5891126 4.227945 -2.6708486 -6.6745763 1.1459155 -0.89793545 1.1153394 3.9696968 1.628107 1.5055182 -2.902709 -2.4919856 0.17493723 -0.9330243 -2.797278 2.8392062 -1.8674668 7.5568337 1.6359335 -1.7690649 -1.5612446 -0.5486108 2.1830037 3.395839 -0.54709977 0.41347998 -1.770819 5.5291595 1.5224928 -4.780779 -2.4450517 4.2666187 -1.6228845 -5.510921 0.33991694 3.541394 0.9816575 -3.5187664 0.5779752 0.24649744 1.6457165 4.942046 1.1609547 0.6476599 -2.2375236 -2.614841 0.25450265 1.9511645 0.8991021 -0.27267587 -1.7567036 -1.0417099 -4.06387 1.0090065 1.28018 0.40125135 -0.58177274 0.49338523 -0.38431725 4.048761 2.196068 0.90367925 2.5718794 0.76912427 0.3803587 2.4369223 1.0867128 -3.8511367 0.49841303 1.6466354 -2.4954875 0.02878125 -2.6827698 -3.6143837 0.59378976 -5.310759 0.419079 1.5534039 0.7160699 -1.5205458 -0.010013662 1.462515 4.961647 -0.13135158 -1.4135041 -0.8111473 -0.21871458 -0.5228519 0.41228688 -0.68358845 -0.97755396 -0.13193956 -1.2532421 -0.691996 0.17024654 1.4964881 -2.3319707 0.25672406 -0.865375 -2.8613522 1.5757369 2.021097 3.8069751 -0.23541844 1.5119219 -2.7419739 -0.7629858 2.7182438 -2.8890593 -0.20268674 -1.8704027 -0.16008344 -2.8698192 -2.3543806 0.89139515 -3.2972474 -0.30328822 1.1254181 0.2172006 1.7775073 0.40661943 0.9884768 -0.3101528 -0.6162535 4.406154 6.007487 -0.8830589 0.6831614 1.706837 -0.30079988 -0.15533516 -3.8863924 -3.2831671 -1.8243529 3.7639432 4.03197 -1.8470864 1.987229 0.01920487 3.869317 0.61380076 2.9448314 -0.49277228 4.0714884 -2.389969 -0.40018624 -3.15198 1.0952859 -1.1527754 2.1869867 1.9297547	3-(4-hydroxyphenyl)lactic acid is a 2-hydroxy carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a human metabolite and a bacterial metabolite. It is a 2-hydroxy carboxylic acid and a member of phenols. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(4-hydroxyphenyl)lactate.
36207	-0.21243498 9.602472 -4.9046326 -1.6608192 3.652179 -9.475148 -13.58247 3.8840592 -9.630981 6.597716 9.428155 -11.505857 -1.6015246 13.86716 5.712379 -3.395049 5.749796 2.8585436 -10.854906 7.352454 -9.030984 1.6785736 -3.8337164 -8.89502 -0.31999424 0.69893754 -2.093639 11.680995 -6.285162 -8.434983 -3.828562 -0.5434021 1.6659726 7.5752473 1.0200812 3.1411374 2.070697 5.3682547 -3.0788827 -1.5484592 -5.140868 0.5125624 9.167205 -0.2136566 -6.8076735 -1.6540389 12.313596 -7.268116 -1.7519547 1.408938 7.915292 1.213084 6.6507263 1.4553683 -6.8818083 2.2067122 -5.8346877 -3.7379918 -9.408835 -3.6196563 3.6762223 -0.91936994 -1.5951438 4.6846404 -2.9802692 2.3787239 -3.838887 0.895074 -1.9794064 2.4350104 1.873404 2.9255185 -1.6547475 -0.8627533 -1.8014334 -6.258644 -5.403777 12.34873 12.475062 11.473722 5.8389883 -5.5064964 0.68826723 7.4365187 -2.2496877 -3.0330932 2.6018553 -2.6554918 14.772194 -4.8276944 -1.6244459 -8.762308 -2.3500001 2.5119958 -2.4615047 6.4505277 -1.139914 -2.063697 -9.417246 4.6274996 -5.894472 -6.790652 -9.395103 1.5654032 3.7691877 3.8493836 -0.44373763 -7.249492 1.253632 7.732886 -7.4924126 -3.6960251 -5.7667084 -7.1565547 9.261302 -5.238016 4.7829013 3.4924142 0.28466406 12.715221 3.1174223 -2.1780117 -8.25071 -2.5097659 13.008533 -11.752626 11.841183 5.9363337 3.0756361 6.9111915 8.4101715 -3.7447467 -12.03974 6.26877 9.321216 3.4046023 1.6926202 -6.725526 0.75958735 6.977816 -6.6764874 1.867397 5.6133804 5.116159 17.357128 -4.25519 -6.9920306 8.427306 -8.09156 3.0007844 12.755201 -11.396665 -11.3719 0.08132627 -4.472862 -2.6560485 2.2006998 0.6875637 5.4148664 -8.606321 -0.9073731 -0.78294414 -15.043288 -2.8909256 3.7785647 -5.360104 15.579621 7.036588 -3.3648617 -5.5749693 -0.668303 -1.2419555 11.246853 -0.92822397 5.790853 -4.6421604 6.6080284 4.260923 -11.218936 0.661309 11.016265 4.9876695 -7.0416083 -4.5245986 7.8302226 0.7607301 -8.89784 6.008377 -2.7915277 1.616516 16.418432 0.45262864 2.8340995 -3.1341076 -8.149042 -2.234852 3.03123 0.20602909 -0.057245992 1.1683601 5.3477626 -15.853473 4.154032 3.0292196 3.9149134 4.116421 0.6614844 -5.1183715 6.9493012 7.3392076 -1.8270669 10.270402 2.7823992 5.206845 9.047939 2.8505073 -1.9919671 -0.41563037 -6.5547647 -5.4756565 6.47842 -14.399634 -9.708225 -8.469404 -10.717448 -3.7857807 6.3878803 -6.0754614 2.7859964 -1.5489156 2.1619174 12.991014 4.9916697 -1.8087902 -2.0750878 1.7430108 -2.7392771 1.930225 -0.64764786 -2.890526 0.2918626 -12.1947775 -8.287561 1.0938587 -6.6207 -1.6229147 9.620925 -0.14542285 -8.756949 4.5776033 4.8958974 14.537211 9.056158 -0.5703788 -8.628557 1.2669016 7.36594 -7.09008 -2.3463736 -12.840329 -0.6390353 -3.918517 -9.229003 4.2483196 -9.418685 -4.202854 -2.6795497 1.8522998 4.4229493 9.84005 1.3341099 -5.148305 1.0170773 15.342502 16.754461 -7.6674023 1.3717154 5.198096 -2.181655 -7.080399 -14.908279 -10.224806 -9.920918 8.912013 8.558815 -6.1626134 7.248825 -2.6382253 9.081456 1.3841983 5.7727976 0.5053953 12.632669 -4.7477565 3.660208 -6.8141522 1.5321184 3.5651984 3.3490872 5.3822117	Mesoridazine besylate is the benzenesulfonate salt of mesoridazine prepared using equimolar amounts of mesoridazine and benzenesulfonic acid. It has a role as a dopaminergic antagonist and a first generation antipsychotic. It contains a mesoridazine.
14035030	3.3612258 10.982394 5.622312 -12.316631 3.695423 -16.218119 -4.9505234 7.9185886 -4.82531 6.6517367 9.616219 -14.2045965 -1.886138 -1.6370313 0.019224003 -7.0808187 0.08044867 5.203332 -25.30131 3.724032 -11.293193 -12.478808 -4.000047 -22.075218 -8.6039505 13.421085 2.8797848 14.413377 -8.477597 -11.102714 3.3258471 -8.693844 -0.51438504 12.999724 18.448944 9.917365 -9.426118 24.451258 -2.9791398 11.253611 -8.071037 -14.046285 -1.752164 -2.1950982 -16.272518 0.1384727 -4.3614674 8.171302 -1.7580345 19.201857 13.748692 5.810612 13.3523 8.146158 13.612952 -10.479628 1.5631454 3.0191035 0.12983656 -6.5897303 -1.4066485 -20.243385 3.4940498 21.158785 7.2837143 0.51950866 1.0080258 -0.9882282 3.8606925 -7.4768133 0.15926248 -0.7242675 -10.732135 10.410088 -3.488925 -0.91329837 -8.598076 13.565664 0.85204816 3.5744035 -14.434624 -5.6288614 -0.32646585 13.071979 5.402233 -1.8401239 8.838305 5.4501333 22.015745 -11.031382 4.2276673 8.933147 8.393985 -1.5489225 1.3245592 -2.7535706 5.00218 2.14213 7.3585577 10.884028 12.290202 7.268186 -13.007097 -1.3797901 -8.223457 9.523526 1.6534493 4.8183656 6.2135487 15.289439 -11.14354 9.771012 -10.850144 -4.6058674 8.332145 -5.7140875 -6.600568 9.1713505 13.995864 18.212194 22.532623 7.3751664 -15.008036 -1.6710992 9.694864 -31.205217 17.497177 20.659508 -4.162395 13.345838 17.48749 -8.48194 -10.305043 12.504868 19.660112 -3.4229507 8.875803 2.2053366 26.605396 4.0931706 -13.139284 2.0824187 4.050341 9.718404 26.30581 -26.487604 -11.437606 23.10464 -18.566341 2.585506 9.011835 0.71448255 -14.208484 6.9719486 -8.935732 7.747674 15.307643 20.21307 30.711926 -3.7202468 -22.650867 4.7236805 -11.513365 -12.643758 15.397533 1.6298978 20.955486 16.566956 -10.550548 11.420947 8.723969 19.553047 0.42789117 -0.7702134 -5.7044497 -0.26469165 27.16645 13.57598 -20.986307 -21.964611 -2.8494687 3.6884341 -12.396601 3.1554785 12.58379 6.13371 -1.3288319 -3.5825543 9.715963 13.909655 6.9914856 21.974045 -3.916926 0.582841 0.15356946 5.8830757 2.2952623 11.284127 9.700801 2.669821 -8.462982 -1.7942743 7.4819145 10.268928 5.0926585 -12.526251 -0.63228965 0.12244898 0.6849682 3.4795806 -5.072071 -2.356213 5.409188 -16.166147 -1.9344008 3.0665493 -11.318107 -2.9641442 15.149815 -9.057391 -6.201747 9.116561 -7.4802284 11.023563 -29.091082 -0.0864602 -12.811705 1.0450149 -8.501682 14.078361 0.09937945 3.2346172 -7.194226 -6.4300523 0.98610795 -0.26040953 21.543392 0.7608914 -13.37664 -1.643502 -3.0707264 -6.7381797 5.3695188 -5.4865413 10.382156 7.679571 3.1332006 -7.7606993 -7.375036 12.518034 10.892635 0.5155725 -3.8087468 6.687246 6.179209 -2.6061137 10.6011505 -16.564884 -14.248171 -5.454207 0.6628892 -11.287771 -0.75986177 -7.1692224 9.815933 -2.1036346 5.926044 -7.668298 16.52469 -6.3649745 -7.9717116 -5.833514 1.1378316 3.7293017 7.8745933 24.445185 -6.487723 -7.864328 14.976477 -3.5917249 -7.4315953 -1.6933973 -3.5509338 -2.0519533 19.368124 4.01557 -0.87732226 -2.892683 15.778803 11.245589 14.815025 1.8929777 17.573069 -1.9118056 7.412281 -16.316612 6.9947286 -1.5481061 9.954826 8.729009	Beta-D-glucosyl-N-hexadecanoylsphingosine is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
72193727	8.86178 20.242628 7.253865 -10.79402 6.2871003 -25.778336 -4.5593343 18.73582 3.958317 14.201828 17.686972 -15.606506 -1.9708174 4.92373 3.8765857 -13.611622 4.0095286 1.0953587 -32.418816 11.089533 -23.936502 -19.82374 -19.371412 -21.124872 -17.028942 11.478428 5.135442 19.262415 -10.155197 -17.426928 -2.3641088 -5.773694 2.934003 17.840406 20.195126 9.648255 2.0506763 24.536257 -1.0164834 9.868399 -15.449249 -4.238557 -3.0414414 -8.39009 -21.234354 1.6631811 6.9157677 0.6912741 -5.371719 9.012166 25.424784 -0.07487769 16.219774 13.425714 20.792606 -7.78741 4.25258 -3.595497 -9.163376 -12.138347 5.653008 -15.272489 8.60239 16.098486 -0.814508 -0.7250838 7.800573 0.93652475 7.0675583 0.559508 1.1488993 7.692498 -20.9491 8.444149 -4.115217 1.3339524 -18.656725 7.7100363 5.846985 6.2959085 -10.883541 -13.75671 -2.0844254 8.706453 3.6205232 -2.3366427 13.066593 11.4954405 17.987532 -9.646002 -3.84924 3.0909333 7.717751 3.1645982 -8.23244 0.121997 15.980096 -2.1548758 6.8406405 6.1535645 11.809056 9.834105 -12.427316 -2.430831 -7.546977 -1.4567541 1.5419384 -2.780639 9.910211 24.44956 -19.755732 -2.045553 -14.7504225 -2.1704617 16.037142 0.064263895 -1.7744293 -0.004640445 15.685098 16.10292 24.064075 -2.401095 -27.878765 -1.4182498 12.141013 -27.82376 30.071136 19.389849 -0.5592429 21.840822 17.130518 -3.5555027 -18.071447 18.871874 26.133202 1.4613732 10.307697 0.20538709 32.025085 13.893154 -2.8503175 -5.650204 4.394628 19.428892 30.922136 -27.853788 -5.9410534 30.096725 -24.124178 3.5099688 16.25597 1.7716379 -25.001207 1.3025073 -7.423699 6.232815 20.8563 23.823029 27.364113 -10.055254 -18.3538 4.076427 -22.034208 -14.181854 11.984746 -13.102377 28.148989 15.207045 -20.403 2.4609644 8.355382 14.463073 10.379217 -6.872827 1.0069813 -7.861334 28.056034 11.746786 -3.1684842 -11.675619 3.8120165 -0.24286062 -9.001945 -2.0544314 14.002723 1.8983995 -4.5353117 -1.8311074 5.399945 4.2026854 16.553555 18.307693 0.6020212 -2.9727054 -10.140948 4.8923755 2.909613 0.18552989 -1.1611485 -2.1468241 -13.900933 -11.446903 12.8148985 19.966518 2.783497 0.052113086 3.7628412 -1.6371816 13.573233 13.95928 0.39647397 2.3507452 1.6081158 -0.4176026 0.39539438 9.065727 -8.722736 5.6392956 16.625639 -0.6926846 -3.2131426 -5.9530053 -11.723292 9.272825 -23.726952 -10.231793 -4.393587 0.34547043 -2.7361357 0.7413784 -2.4124947 13.624077 -9.092598 -8.63371 2.4956658 2.261936 23.531874 -4.9947643 -2.4881506 -3.0187805 8.417514 -1.5676727 -1.0654112 -8.589868 14.485289 -0.8374396 4.68396 -6.039128 -4.9183173 1.549468 17.087048 7.116548 4.802761 0.86224264 -2.511865 7.4529037 7.9842277 -22.24125 -7.3233223 -7.1287894 0.43052444 -11.279885 -1.6607401 -4.9722004 8.684208 -3.7222235 4.9097843 0.74943036 13.086028 -8.304933 -3.383762 6.101043 17.358776 2.1462736 22.305689 9.060846 -1.411603 -15.290565 1.5690446 1.3992246 -0.05063597 -7.6911135 -10.364309 -2.2464957 17.157059 -7.329693 0.34776092 -7.8658857 10.377744 -3.128824 22.167204 2.1385078 16.694614 -6.0134816 5.261339 -19.616789 -0.7719601 8.8325 9.48324 10.0938835	Dodecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of dodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of a dodecanedioyl-CoA.
11346162	0.82189786 3.511438 -2.7838984 -2.5113819 -4.3234878 -4.005002 -3.0543203 -0.67424 -1.0462576 3.8075724 3.6112642 -4.187137 0.85469306 7.022293 0.74546033 -0.38942838 5.309582 -0.8743596 -7.904939 3.4455996 -3.1568406 -3.9772282 -3.0403247 -3.972407 -5.2641335 -1.3821713 1.2514718 11.724059 -1.1178976 -2.5540874 1.0206729 -0.6996461 -0.43092728 5.522111 9.310922 2.6447003 -0.7780245 2.4826953 -2.7663467 -0.106290236 -0.037445933 0.9095756 1.860313 -2.1879792 -2.9164283 -2.407304 2.0414383 -1.5757328 0.31515568 4.4259763 5.0385575 -2.4860692 4.0270905 1.5807382 1.9111559 0.95665646 -1.7654144 -0.46239507 -2.2627292 -2.9323008 0.55659753 -3.8883505 -0.5547612 8.324486 -2.3381217 0.6929495 3.0671303 2.8754466 3.6372604 -3.4526632 -0.2698293 4.2151012 -5.237709 -0.11510573 0.11782466 -2.1878808 -6.1355414 6.8553443 3.2734907 3.6151972 -4.6090736 -0.8159032 -0.5070559 4.438608 1.9515493 -3.9707625 0.3537543 -3.517141 8.721309 -4.556758 -1.0551705 1.2762964 1.9378603 1.5875715 -2.7354527 2.0370152 0.12738585 0.59326345 0.075941965 -1.8945527 2.7668064 -3.7837608 -5.1791596 -1.5823894 2.0810335 2.4533935 -3.0758169 -3.2358077 -1.5190921 4.513479 -4.2693996 -1.3958253 -3.8545895 -1.0376972 1.5506164 -3.719394 -0.6707474 3.654164 3.8418705 4.9156256 3.3387396 2.0633807 1.0991457 0.10156915 3.111782 -10.179655 8.328615 4.680099 -3.8279257 3.9902353 5.9438605 -0.46506953 -7.6319733 4.172501 5.350639 0.055570222 2.366565 2.7165987 7.4456635 5.911001 -2.877921 -0.70058477 -2.8639114 3.7322047 3.191624 -7.7778254 -2.790706 4.274864 -5.375565 -0.69604707 -1.8874583 -1.0443697 -7.2863717 3.3145697 1.770958 -2.064184 2.9034886 3.202494 6.0465684 -4.1283464 -7.9154296 2.728681 -2.086766 -4.025597 -0.90815 -2.5806897 5.247196 5.046962 -5.1558824 -1.153764 -0.2111109 6.0427537 1.1231438 1.8478725 -2.9772463 -2.8638797 2.7918477 5.5945454 -2.5535567 -2.0053644 0.63132894 1.7611188 -4.0072393 0.10599596 3.427857 -0.8200375 -2.5702434 0.73493606 1.3825592 2.756589 2.2171605 5.1689467 3.246214 -2.2746193 1.3344176 1.0408099 4.318488 -0.10149503 1.7770402 3.454773 1.0453532 0.15543345 2.268016 4.75709 1.8004724 1.6842103 1.9783072 -0.7270092 2.1355288 2.2822576 -0.5910944 -0.7654127 -0.8849647 -4.192587 0.5035155 0.32611966 1.313117 -1.4663045 0.24052402 -1.0724388 0.4037335 0.5196702 -2.7389536 2.0774167 -4.548208 0.068399444 -2.2059698 0.33234274 -2.3849695 1.7437274 1.6668087 1.3408337 0.68264526 -2.2696922 2.2252493 0.6950506 1.2802801 -1.8786176 -2.8051338 -4.2497344 -4.035762 -0.07977083 -0.4378278 -0.73715574 -0.8106776 1.0878953 -0.3696558 1.3136966 -2.7356472 -0.68648094 2.1501093 0.2723478 0.35922736 2.1363854 0.45430025 0.66609126 3.9772527 -3.3672123 -0.43291706 1.2443261 -2.8616257 -2.3723302 -4.172051 -0.7559578 -2.5025764 1.1081622 2.0001976 0.8154377 2.6709921 0.52315956 -1.2611327 -4.1081057 -0.66000754 2.650652 3.441299 0.47615275 1.4672809 0.5511352 1.2246132 -2.6619349 -9.290781 1.8726412 -3.7391572 2.968124 2.6730683 -2.854227 -3.041049 -1.1414933 4.8124895 3.3785954 1.9690437 -0.43112898 6.555862 -1.6211452 -1.3903799 -6.346863 0.56404847 -0.485313 -0.51524985 3.7379546	(1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde is a cyclic ketone and a ketoaldehyde. It has a role as an angiogenesis inhibitor. It derives from a cyclohexanone and a fumagalone.
44140548	-0.083018765 13.050273 1.3025955 0.4538762 1.140085 -23.987175 2.920694 6.7713323 13.544025 4.000794 3.7665658 -7.6638474 -6.678705 10.280045 2.2752075 -3.8422425 5.2234006 -4.0747123 -24.69287 13.896567 -10.8074045 -15.475132 -14.1181135 -6.552386 -10.032702 0.91193557 1.1769803 8.887651 -1.4696609 -8.872366 -0.7664986 -1.2559819 5.2556396 10.11844 17.605217 3.1665792 1.190631 9.201538 1.2369888 -1.0255271 -9.070327 7.6262803 -2.2702332 -3.8212063 -9.113333 0.6393981 2.9593053 3.770473 -1.483358 12.321792 14.477268 -3.827468 8.495333 6.2044754 15.047 -3.5513616 -3.7672443 1.6229652 -8.101961 -3.78075 4.3494854 -5.060917 5.027053 7.432272 -8.208281 3.1852937 4.4253306 4.753076 4.1594276 -4.908579 3.8639724 6.875967 -15.390238 4.6768055 -1.6557306 -4.4043984 -19.424438 11.412767 2.2285528 5.209064 -8.263592 -12.11563 -2.862472 3.4565036 1.153733 -3.5354204 11.133446 5.8679786 8.915344 -6.006439 -3.1455457 -2.0654168 2.4497766 5.263075 -6.609894 -1.2677346 12.114348 -1.2675469 2.2395868 -3.6239402 8.350626 1.6315864 -16.131445 -2.3641465 6.8030896 0.17682587 0.89579415 -2.7348773 2.4549184 11.168827 -11.13517 -0.9234373 -1.1734154 -1.0790555 16.382555 -6.627157 -1.3543724 1.7312944 12.215144 8.483275 11.781999 -0.05686763 -18.55446 -4.619191 9.288439 -18.354858 21.80285 11.662197 -7.0412903 13.507832 4.46941 5.319186 -16.901749 16.694712 26.214674 3.1955142 10.423731 -0.5805392 19.237837 16.759909 -1.3735886 -3.3646169 2.8930986 8.515217 25.338291 -9.701318 -5.078422 20.904554 -13.80793 1.7641795 12.248304 3.2731068 -19.254591 0.52629167 -0.26451418 5.808771 19.926693 11.274978 17.614992 -8.28503 -16.08029 1.3148185 -17.542633 -3.0701945 5.666939 -9.745643 30.491207 8.310734 -14.2364025 -2.4905546 8.628551 9.985809 11.436967 -3.9103372 -1.4577835 -3.1965828 17.697206 10.631588 2.453441 2.843455 -6.1335773 0.8839192 -10.379937 -0.89576805 5.3829794 -4.97398 0.7547922 -6.3256907 2.1971974 -4.3709297 12.405852 6.9086704 5.6902685 2.0931213 -3.8191104 8.181735 5.3341255 -2.2112374 -4.2077594 -0.15494165 -5.597727 -6.721057 8.053421 15.232921 7.023694 4.3152294 1.6948628 -2.0711737 5.2830276 10.707908 3.9381428 -0.38273314 -5.7701564 2.2465112 -1.6400083 7.776931 -2.8465858 3.0171118 6.6985097 -4.0569496 -4.1759605 -8.273912 -5.6158347 6.618143 -6.7263803 -11.010045 -7.9625406 0.33049303 2.4697328 -0.92622733 0.1704156 7.2439904 0.18870676 2.1386893 -4.3024726 -0.88325924 11.7856 -2.1241796 -9.582143 -5.9567823 1.4346954 -4.3016796 -5.4400706 -3.5629523 9.039427 -1.9256637 2.8072853 -5.481186 -2.6598306 -2.8559895 8.497118 5.7764444 -1.44264 4.8540053 2.950918 10.977833 0.45770657 -17.099041 -5.225378 2.5134356 -5.3456945 -4.906417 -1.289643 -0.015401203 0.52291524 -4.219831 5.353358 3.6200387 7.3849688 -2.6085212 1.9337866 3.1895914 6.31421 -1.1161766 16.804613 11.983314 0.33368433 -9.852204 2.4186292 5.665667 0.7534055 -6.992462 -3.4846468 0.27745777 8.688765 -11.773201 -3.7400837 -6.4712276 10.372714 0.7753875 6.22702 -8.23922 17.605108 -5.9488487 2.5457404 -13.92218 -5.9950056 -2.0105228 7.8749022 6.2589297	UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate is a member of glucuronates and an UDP-amino sugar. It derives from a D-glucuronate. It is a conjugate base of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid.
101062653	5.6918526 4.162648 -1.0535978 -2.5890672 -5.5563006 -3.6538675 -6.230006 -3.368548 4.5126734 10.618078 11.158455 -8.8281975 -4.440885 16.88365 5.092442 1.1222607 17.603312 -4.2509174 -13.001124 6.5869064 -5.357393 -16.704496 -9.390263 1.693971 -11.568605 4.4982967 -2.195943 18.275692 -0.14245106 -10.508733 3.9958792 2.5597558 -4.2697654 6.9892197 15.874631 -1.0585363 -2.1590047 8.204385 -7.5634594 -0.7204151 -8.72792 6.3947473 17.310755 -6.7510877 -1.9858284 -4.6938424 0.96002185 -1.7049545 -1.355867 7.5043955 8.219615 -8.936517 6.417688 -1.2303957 4.6629343 12.064758 -1.6955343 10.585852 -2.6862226 0.58394927 8.92247 -10.012055 -4.1321673 19.170225 -4.6511855 -4.816268 3.3224041 6.5922217 2.8173609 -6.3004384 -9.752799 0.3864561 -12.277239 -1.65865 6.608849 -5.8902755 -1.1101263 14.44723 4.312777 7.0813365 -5.5977526 -0.28991163 -0.18097332 10.098373 3.2929602 -6.901164 5.804636 -7.5696626 15.961728 -4.699818 4.666651 -1.1588768 -4.3257885 2.962287 -1.6235057 7.312431 -0.38749442 6.6215897 -5.754536 -4.504387 3.9042406 -14.123088 -7.3995614 3.2767413 7.397935 8.396434 -6.8199615 -13.529034 -6.317844 12.12407 -10.321973 7.2086926 2.4396672 -2.7286162 10.754445 -8.33534 0.8532979 -1.6675109 8.03341 10.2048645 5.075674 6.101141 -4.675499 -2.9979627 13.277396 -17.48336 14.362062 2.5403965 -5.0619316 11.070234 2.558524 2.4903796 -13.772428 5.103173 13.318362 7.836624 4.8013787 4.0968256 13.760217 10.819275 -8.883123 0.81804407 -0.28663588 3.7584682 2.2792745 -9.722954 -9.139208 7.2387695 -6.6631746 -0.3967035 -6.6329765 -2.6927102 -9.911363 5.3376765 6.3561497 -1.8976916 6.6700277 6.60945 12.225536 -6.990935 -7.0290627 3.3627229 -7.0371914 -3.5734148 -13.344147 2.1142054 13.896189 4.730434 -9.838014 -3.7831647 5.350558 10.559392 -0.35967144 3.3666887 -5.3476796 -5.641673 -1.2502402 9.790919 -3.3006103 1.7463973 -7.3876743 6.600854 -10.343239 -1.7197926 7.0818024 -2.2233808 -8.983957 3.4139268 3.2219248 1.8312927 10.03477 6.1889977 4.5824904 -7.8512044 8.875948 -0.5895092 8.491814 -2.6801696 2.9599578 5.2808523 3.6977878 3.738648 6.245634 12.60173 4.835765 5.2264733 7.004637 -0.8237179 3.1458464 7.064074 0.21857521 -2.3519387 -7.513162 -10.160632 1.6544645 3.5119672 0.7595457 -2.2276597 1.8015866 1.8910242 6.0827885 -7.0626698 -6.4251375 -0.34701276 -0.7978233 -12.151079 -5.4926805 2.9277065 2.4990711 7.814479 0.025147453 2.2586038 5.594713 -6.7150736 1.7936149 4.3747783 5.483965 -0.86192364 -5.4740033 -13.155537 -7.2126546 1.3207697 -6.1469913 3.2924767 -7.4276857 -3.1921248 -0.66814274 7.277669 -4.6515427 -9.520421 1.36487 1.9286622 -3.7106388 2.70003 2.1277535 11.2609825 6.3362193 -5.995638 2.8548572 1.1386425 -12.306515 3.755312 -9.78157 -1.7995493 -4.7713842 -6.3501034 3.4166396 -1.4628006 6.8463826 -3.7611928 0.9583635 -3.5115254 -3.748294 10.70455 9.2089 -1.2826042 -3.4862275 2.1787317 -1.971753 -6.5072694 -13.880163 -4.7178593 -0.6688172 3.2144096 -0.63829553 -7.3803186 -14.469689 -0.8262303 12.340582 6.25474 4.774903 -3.2575576 18.080935 4.482585 -6.049026 -17.76299 0.6746176 -4.7370906 1.0083771 9.1735325	Triptohypol D is a pentacyclic triterpenoid with formula C32H54O2, originally isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, an ether and a secondary alcohol. It derives from a hydride of an ursane.
72551474	12.649557 27.31258 8.576373 -14.347144 4.7659826 -28.513897 -11.762021 16.374357 -6.8568664 21.477219 32.685833 -19.419138 4.637464 8.914271 8.262631 -14.352313 10.267145 7.590294 -42.14952 13.73627 -20.782274 -17.715267 -16.309286 -26.541918 -22.870987 14.36688 6.4579806 30.03138 -13.625017 -20.575954 -0.56911576 -8.466588 -2.6261728 19.057648 34.91317 16.320171 3.3770041 28.987408 -0.4869381 11.017633 -9.886309 -13.091398 -6.7244496 -9.530799 -25.246916 4.7862234 7.2868843 1.2549188 -7.7010703 11.203023 31.982643 5.642549 21.607697 16.354452 20.867727 -13.262373 0.09176341 -0.4605925 -8.030295 -16.479004 5.7553983 -21.558775 6.4328194 26.519665 2.399772 0.74325883 9.193432 1.371047 10.788447 -11.5032425 5.4095244 3.146735 -22.90271 9.335257 -3.1936114 6.9828176 -21.35509 17.009438 11.470758 8.279764 -13.042255 -8.692541 2.0923414 20.094526 5.0999694 -2.691532 9.841895 6.8833885 27.619133 -18.975698 -0.82898504 3.5174274 16.676628 -1.4742174 -10.903198 -1.9326969 13.431632 -0.5591313 7.885178 9.937955 14.859761 10.476442 -16.05665 -1.5644479 -12.255163 4.5662837 1.3361328 -1.0965785 14.061406 29.481503 -23.42601 -1.883591 -24.714094 -8.97112 14.503352 2.885179 -13.16792 9.224007 22.00247 23.45699 36.21673 -2.7908003 -19.10965 0.8555209 23.358133 -45.85604 37.989346 31.213657 -7.8478 32.670254 23.68875 -11.239221 -21.39804 20.530895 32.63981 -3.7825918 13.676819 -0.8219763 37.43724 19.547148 -3.623672 -5.6308103 8.3524275 20.677706 35.42989 -39.20373 -9.039312 37.8086 -30.641068 -0.11131227 13.069846 -1.1329015 -32.194187 3.962547 -8.851653 6.665524 15.413092 29.423693 37.935585 -13.926452 -24.076584 10.108437 -21.104443 -16.31197 21.540665 -9.032656 26.70122 24.462452 -21.217337 5.6697145 6.851863 20.298706 9.050177 -2.7202113 1.2339647 -4.222985 35.685425 11.446877 -7.451847 -11.51284 1.5447756 3.3365903 -11.2334385 -4.0464125 19.529808 2.9074433 -7.332032 -5.25578 8.521894 7.981469 15.09648 24.545502 2.765824 -4.585269 -3.5602317 11.755534 9.711938 0.70429504 4.8595495 2.421292 -8.93719 -8.0939045 13.412555 15.834491 7.0002885 -3.7139382 3.8228652 -9.49158 16.108624 8.397823 -3.5817032 6.119163 10.073081 -8.2338915 3.4749029 5.4588776 -2.1457274 -1.2027843 19.218884 -5.5682626 -7.041071 3.8443475 -16.24698 10.500896 -35.113308 -3.559028 -13.516521 -4.0821557 -4.4927845 5.3138294 3.835174 15.035545 -6.36751 -12.805728 4.5800138 1.579602 29.719864 -8.721616 -11.107444 -11.139722 3.8932292 -2.8966858 1.3061526 -10.368427 11.45746 6.679257 0.77918804 -5.651278 -7.97734 15.403845 23.242334 8.967057 4.808946 2.3355596 2.7349765 1.1441451 16.06871 -22.537062 -15.814128 -11.503091 4.2327056 -12.891754 -7.8818197 -8.487883 9.600048 -1.9498413 13.922047 -1.3963953 19.839258 -8.789686 -7.0163755 2.8106616 13.129672 2.0058746 17.22218 20.832012 -1.321173 -10.307552 11.33117 -2.7728148 -5.739687 0.69062036 -14.133621 2.9550796 21.31515 2.456903 1.470156 -13.137599 15.0384865 5.5287313 20.615398 3.1558354 18.75309 -6.5999327 9.785948 -16.223568 0.6271939 10.347999 6.038235 9.036858	(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA.
24771785	0.3646929 3.061185 -0.7150008 -0.8073211 -2.1666799 -7.012051 -4.352823 0.746184 0.89319724 4.4907074 1.6614919 -2.8145125 0.8575316 4.2937007 3.711365 0.026719302 2.88666 -1.0122485 -6.929882 4.4152775 -2.943482 -6.021945 -1.6804904 -4.2135696 -2.6822658 1.317038 1.7804183 5.3170347 -1.2867525 -3.267968 -1.3779252 -1.312932 1.703028 3.4015906 5.1834083 2.5741038 1.2044569 3.2340074 0.13220276 2.3896453 -2.1647532 1.3099434 2.3641047 -0.8314323 0.050972704 -0.47210035 1.0594054 -1.7407327 -1.9772727 3.295688 4.4582253 -0.9923504 3.1307988 -0.10319245 2.90196 1.1005896 -2.563737 1.6600525 -0.103644915 -0.5787334 2.423879 -3.0927503 -1.4927582 3.0110369 -2.2465281 0.39654943 0.17605498 4.370954 -0.03872998 -3.6920207 2.5256732 3.1430297 -4.698222 -0.23523234 -0.81246126 -2.6222582 -4.312319 4.0546083 2.168773 4.222123 -1.5061969 -2.0272663 0.920473 1.8374546 0.9926058 -2.7376876 -0.84786004 -0.6913494 3.3068073 -1.5695505 0.13924323 -0.5508651 2.014389 1.5470111 -0.9086152 -1.0131577 0.3407371 -0.55477834 -4.1454015 -1.5800718 1.6240106 -1.9198148 -4.851535 -0.9943902 3.4779596 0.28911716 0.16431072 -1.0062736 0.29529616 -0.22377059 -1.2839205 -0.38288778 -2.0806005 -2.1454616 4.4119086 -2.4012263 0.048157126 2.7297695 3.5564153 3.4202316 3.8834426 -1.6080649 -1.6604513 -2.4542778 2.8931177 -5.203339 5.2708926 3.2908802 -4.626854 2.0047116 2.1610978 1.7947189 -4.57235 1.7072005 6.2118635 2.6445146 1.0222661 -1.5125718 4.4306293 4.9013147 -0.24509166 0.6846186 -0.1987317 1.5319684 5.3956733 -5.2333083 -2.8596299 2.3036556 -2.5570436 0.6144904 2.4549136 -2.4268105 -5.6616898 1.3625492 0.52033615 1.0851848 3.9521155 1.715561 3.8149006 -2.0657096 -4.3708034 1.7798408 -0.0062938333 -0.864615 2.208189 -1.2082274 5.7847743 3.2245564 -4.3203583 -1.561951 0.55767936 3.8463287 2.218 0.95749307 0.6717502 0.08054246 2.7500103 1.9284041 -0.3320767 1.1319909 1.2921574 -1.4274638 -5.099066 -1.9939843 1.8828504 -2.3602326 -4.947408 -0.5017705 -0.72444665 0.28871134 4.1940355 1.8598164 1.2383356 0.96635526 0.30687258 2.3598342 4.6668706 -0.97811234 1.4521191 1.0543317 -0.37849987 -2.7682002 1.5827712 3.3929148 -0.145435 -0.18210691 2.2405014 -3.2369902 3.5498006 1.1819575 0.5085436 2.8362513 0.5955039 -1.8530264 1.2339946 0.04939422 -1.9066298 -1.255182 1.5716156 -4.109874 -0.3159808 -0.6864811 -3.0457335 2.366757 -2.071704 -1.48287 -2.2484493 1.4144456 1.1347797 -0.07722977 2.1473358 3.4990485 1.9053931 -1.7470114 -1.2980316 -1.354106 2.63078 -1.2558552 -3.547277 -2.9506705 -3.2605743 -1.1434939 -1.8109237 0.66980845 0.94290394 -0.777949 -1.4716237 -0.6279941 -2.8842254 -2.6599936 2.1915593 2.2992966 -2.1000311 2.338785 1.6329353 0.43226254 3.6247756 -3.0282345 -0.5023887 0.0015422739 -2.392552 -1.8243289 -2.9250283 -1.3041941 -3.286669 -0.2958372 4.0723214 -0.8970992 -0.0640696 0.40833107 0.27287805 0.24456663 -0.32913774 2.64394 1.1373136 1.3171244 0.65575993 1.3675413 0.7227535 0.1690317 -3.412684 0.9406963 0.88026166 1.5222657 1.4728112 -2.3272421 -0.878372 -0.5056974 1.3957647 2.8085144 -0.494402 -1.5053849 3.5351653 -0.5194787 -0.9216764 -4.0266986 2.1845734 -1.2726152 1.9492145 2.4702985	3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid. It is a conjugate acid of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate. It is an enantiomer of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid.
9548590	7.522554 5.3874497 -0.7425863 -3.71412 -4.6299872 -7.8977666 -4.19124 1.2130646 1.7738482 9.556934 6.033438 -7.376127 -2.297571 8.471031 0.4552916 0.72522855 9.350594 -3.6040256 -10.105183 6.2095466 -9.049884 -9.625083 -9.422334 -3.0344036 -10.007776 4.45363 3.498383 16.057375 -0.9568937 -7.575919 0.28257826 1.1814141 -1.8091009 7.940687 12.646025 -0.56409925 -2.3809202 5.7658024 -5.924518 2.6094196 -7.6547737 0.12087023 10.776905 0.32034367 -3.7669284 -1.5082256 2.934451 -0.30573618 -2.2791758 6.628018 5.936337 -4.361312 6.9863753 -1.0685602 4.3105884 5.343715 1.2095437 6.608824 -1.7430435 -0.6540921 6.852677 -8.119919 -2.1482322 11.565516 -4.44009 -2.9279122 3.2891998 4.5501857 3.3761363 -6.3389306 -4.791937 4.231982 -7.799732 -0.034099966 2.916412 -6.336336 -4.355814 8.494718 3.3431053 3.7543938 -4.180505 -3.463929 -2.0248444 8.014818 2.8642533 -7.9690056 5.8323164 -2.8341453 11.867936 -4.5602555 4.370351 -0.61987513 -3.4417715 2.4913929 -3.7677102 5.4793806 -0.35146663 0.8521382 -3.9019291 -3.0463195 2.5448399 -7.653449 -9.625433 0.011604629 5.4927387 5.0029764 -9.0512705 -7.0725875 -5.84305 9.156028 -9.7280035 2.6469643 5.4836555 -0.20897932 7.824099 -7.141837 -0.15975767 0.33286193 7.048519 8.163046 5.657434 2.6402154 -5.7977 -2.6647527 6.1619415 -11.97941 10.77467 5.498013 -6.264218 7.3414793 4.767384 1.5338492 -10.792813 2.9931777 8.614574 1.6335634 6.8720813 3.1898196 10.665686 7.27855 -6.9488783 1.7844999 1.8541236 5.899576 2.8200622 -4.9507394 -7.25169 7.601589 -5.534663 1.2063493 -2.520418 -0.8290397 -7.886173 1.4663668 4.915918 -2.5573418 8.742623 5.633932 8.524545 -3.1709144 -10.858949 1.7554197 -7.4916806 -5.016505 -11.755397 -4.1077037 10.565068 3.6104677 -7.076927 -2.44352 -1.2803572 4.7267756 1.7059016 2.4313207 -2.973988 -3.45788 2.3074927 11.197623 -2.7461221 0.38466132 -2.1827173 6.2573023 -7.2126493 1.4120103 5.410049 0.18367913 -0.3030868 -2.3728669 3.4960108 4.964818 8.871835 9.148246 4.5769577 -6.842174 1.073643 4.5522943 6.5747275 2.144957 3.1430216 3.9755435 3.2593594 2.4102938 7.4021053 8.440748 5.0867333 4.4519506 3.305233 -0.044213325 2.4416015 6.866842 0.85563093 -2.6907253 -7.2594156 -6.2276664 1.4865988 2.9264686 0.6456274 -5.178287 -0.4412173 -0.50417304 4.315178 -6.2238717 -4.508957 2.2676587 -1.4731668 -8.377459 -5.863788 1.6756073 -1.6579943 6.7211695 0.5651692 -1.7147919 2.8812888 0.6117011 2.5524359 3.5482621 6.9304957 0.16633256 -0.824599 -8.254595 -5.83296 -1.31375 -3.9423091 2.1646228 -3.4146268 -0.27258846 -1.8353727 5.3269534 -3.2210217 -5.801078 5.5710993 1.2099805 -3.557894 4.0978074 0.5465272 8.523794 6.3722234 -5.8022165 -0.96198195 2.848667 -5.3904634 0.7706125 -3.6572814 0.43583974 -3.9776063 -2.463895 2.277105 -3.249613 7.257999 -1.2875808 -2.989669 -1.689413 -1.5237982 5.779545 9.977916 0.682402 -0.11070372 -3.9072206 -2.663509 -6.8194222 -7.7506084 -3.8264065 1.5042 -1.0015576 1.9284394 -9.182427 -11.79835 -3.4394882 10.624421 3.5280573 4.325269 -1.9662187 13.939904 -0.69106346 -4.4543557 -13.558294 0.9980146 -2.4844246 3.8704555 5.334361	Chenodeoxycholate is conjugate base of chenodeoxycholic acid; major species at pH 7.3. It has a role as a human metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of a chenodeoxycholic acid.
132282457	6.810112 22.77148 5.226005 -9.199145 8.176794 -30.341188 -3.3434858 17.582876 7.6652775 15.339941 15.293983 -17.224438 -4.349975 10.417626 6.233189 -8.224143 9.006824 0.13181058 -44.035 16.93167 -23.597963 -24.544168 -22.196648 -23.160503 -20.311127 11.805708 4.269421 23.89408 -8.903442 -16.59304 1.3036982 -2.0608435 4.503468 20.405655 27.412745 9.959959 -0.35523003 28.89048 -2.1307619 5.1365223 -17.74453 -2.211658 -4.4005504 -7.892425 -23.674965 -1.3917027 6.001575 2.6782196 -2.0118275 18.796394 24.428753 -1.1570942 17.405956 12.088025 24.336502 -7.8791223 2.019101 1.8651727 -8.321144 -14.102381 4.0649257 -18.392128 11.52799 24.934546 -3.3108282 -2.4711611 5.6687155 2.7789826 6.852568 -0.07449865 0.027488083 8.355423 -25.8035 14.5629425 -0.65134215 0.9287617 -22.906303 15.971069 5.784761 8.32932 -15.879038 -12.630363 -0.87617844 12.539585 4.7029114 -4.283406 16.305489 7.7222433 24.368477 -14.690781 -3.866558 1.7108377 10.638475 3.3316586 -6.6399527 -2.730999 16.940742 -3.3452072 9.330324 5.378929 15.550358 10.7272215 -17.053131 -2.8455138 -1.1588979 2.5989249 1.3072761 -0.2127757 9.035892 28.57295 -22.48535 0.37113708 -13.051737 -3.024634 19.473349 -6.9267764 -4.2477674 4.7951164 18.682459 19.36233 24.471338 2.0057342 -32.688095 -2.0924566 14.510653 -34.885796 35.804386 20.598724 -7.804652 25.323036 17.896732 -2.2557058 -23.945314 25.843487 35.79507 0.82873636 12.493269 1.9287956 36.09589 20.398495 -7.4547234 -4.4330626 4.9855614 19.75839 37.562675 -30.545282 -12.892337 37.105846 -32.05192 5.812234 21.182398 2.197934 -28.142017 5.8367486 -11.923639 10.0794935 28.495838 28.719763 35.95692 -14.23413 -24.408411 1.8221902 -28.21352 -12.795147 12.523164 -10.3095 40.259197 19.598879 -20.8266 1.0381548 11.701173 18.782469 12.971147 -7.2678647 -0.60860676 -7.1884074 34.67155 14.955752 -9.665934 -10.1563225 -0.39274976 -1.5866499 -12.324056 -0.8495619 19.497381 3.3073623 -2.1966567 -7.0067883 5.8370285 2.6173215 19.152744 19.5677 2.585804 -4.546752 -4.8571324 10.686329 2.7803566 0.8349494 1.2191539 0.19383025 -11.552465 -10.790047 16.49208 21.786077 5.9486175 -1.5910691 1.4086654 -3.693142 10.342136 15.314503 3.6573153 2.9509635 -0.33008307 -3.2946734 -0.2263422 14.878905 -9.36636 7.831027 16.757565 -4.9698772 -5.7072105 -6.819308 -10.585462 12.59008 -26.390762 -12.11234 -11.609232 2.6926699 0.07258052 2.3816407 -0.08029087 13.403908 -8.886878 -6.5866957 -2.4964085 2.8229709 27.12857 -2.8612943 -9.106078 -6.7414627 4.271536 -2.4559448 -0.6796057 -6.0705233 16.242104 0.27163994 3.5344856 -11.949797 -5.660363 0.44286585 18.364908 8.004579 3.0881019 3.6921656 -0.09982197 9.436234 7.8158307 -29.318985 -10.929179 -3.7010198 -6.374705 -13.267963 -4.6691675 -4.935559 9.868435 -6.27876 10.671345 -0.93191606 14.880726 -8.267127 -3.718341 4.4785266 14.029723 -2.4940283 26.466541 15.149748 -6.4096923 -18.66685 4.4073634 1.3422234 -0.6842864 -9.329362 -8.319725 -0.9748958 17.803713 -12.187534 -1.9857708 -8.1219225 16.193872 -1.7667989 17.518993 -6.1248703 23.433857 -5.700396 5.2574897 -25.53312 0.78265375 6.49824 10.680807 11.611493	Oscr#24-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#24. It derives from an oscr#24. It is a conjugate acid of an oscr#24-CoA(4-).
86289930	-1.3008392 3.0201442 2.4983518 -8.344013 0.76824385 -10.289569 -2.0099313 5.0773783 -3.7142596 2.348818 7.515512 -9.740415 2.2092185 3.9549015 -1.1781229 -5.85495 -6.5892134 0.2913682 -11.182115 3.5176487 -11.6150875 -9.173531 -8.008322 -7.8136773 -4.7795897 6.374711 2.1343546 5.6138206 -2.7007554 -10.114291 -1.8994088 -9.223148 1.9250629 4.9915433 5.1464567 4.6258717 -0.41985536 8.446499 3.301432 11.165435 -4.3733373 -6.529641 -3.2123232 -0.11112837 -9.707482 2.5255065 3.6969879 0.3698631 -3.6628194 3.797603 10.003013 -1.0214434 5.723677 4.5782356 8.309458 -3.1924493 5.2455773 -1.720327 -4.8998938 -2.109593 -1.6361477 -3.6363602 5.678905 4.0935907 -5.3604555 6.090289 2.6240537 0.024794377 2.315903 -2.2387462 0.8387749 6.9638467 -7.943809 -2.2546182 -6.129923 1.6330829 -7.593422 -2.6333103 -0.021442294 8.459408 -5.0068154 -5.004374 -1.3385172 4.8792562 2.556932 -3.2118154 4.0031753 6.832832 1.7437099 3.6214166 -4.9088635 1.1382523 -0.27685714 0.8671038 -4.771659 4.1866446 2.78394 0.26005363 -5.386683 0.48611164 2.9362547 1.1758518 -4.7856727 -4.8476644 -4.22019 -3.8922682 0.44152504 -4.356401 1.1326287 7.361049 -5.680124 -5.981782 -7.488466 0.49024457 6.427904 1.4203634 6.0963063 2.3169599 6.377112 5.4241886 8.697173 -3.5082273 -8.11666 -1.0007635 3.1662467 -11.160805 13.475635 13.324243 1.4839889 2.1710005 10.909014 -1.3735343 -8.281043 4.2824492 6.875946 2.9208627 0.9587938 -4.3765674 15.771505 0.27243432 -1.8958745 -0.53555596 5.516272 10.890028 11.485442 -10.012673 2.546796 5.678826 -7.2542214 1.5260259 2.3263774 1.6586739 -16.106985 -1.5937023 -0.6151705 -0.2268039 8.2584505 3.9669924 8.1769495 -2.565594 -7.797959 7.2794104 -4.0950665 -10.520012 4.313507 -13.214847 7.5937653 6.156404 -3.8917975 4.4741263 -0.7034092 5.6097927 2.8256586 0.22251195 2.9504323 -4.23111 12.858015 5.185277 -5.323908 -13.354666 10.001429 -0.061335415 -4.4559875 -1.9609355 9.024712 -2.1192503 -10.276173 4.5804524 2.4859629 6.001471 16.400017 13.17756 -0.4176978 -6.7536154 -7.5214925 0.31864032 -0.64129275 3.301323 1.8497871 -3.9946184 -5.2214284 -3.6266286 4.3421507 3.7571073 -0.5817687 0.47548363 4.7744975 1.407968 8.048859 6.4944596 -0.9497941 2.3633943 0.5952409 2.1443136 4.805019 4.393125 -7.1437163 2.7801828 3.692381 0.58363235 1.7719574 0.4483634 -7.063102 0.27852505 -12.810441 -2.7701173 -0.14228556 -2.7787457 -5.0436873 2.1547332 -0.6840913 6.725793 -7.0291452 -6.3889375 7.6644983 1.3533202 6.867886 -1.2107056 0.4701884 3.5247538 5.516719 -0.70759994 -2.180538 -3.5511873 4.225725 -4.8619633 -0.494345 3.3162062 -4.9697413 3.1576421 6.962427 7.5746303 1.5492479 6.455268 -4.753738 1.1483793 8.154536 -8.439957 2.2624261 -4.3136883 3.3585527 -6.7991943 -1.3019223 -0.7657981 1.4017141 4.405964 3.0604436 0.83959806 9.463879 -2.1778119 -3.864899 2.6096697 7.626929 10.310242 11.109592 -4.2810764 4.7227945 1.3449194 -5.502737 -6.0754333 -4.736037 -2.9326727 -6.3000245 2.0699434 9.2271385 -1.3162225 2.1761482 -0.31323373 4.207205 -3.3689551 16.4304 3.9982293 5.626102 -8.058362 -1.3597077 -7.76856 -3.6360183 4.2009645 8.197085 2.2749553	N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine(1-) is a peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine and major species at pH 7.3. It derives from a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate base of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine.
50909853	3.181283 12.293429 -0.15697268 -0.78394055 0.98843247 -17.637587 1.8947637 7.544436 12.865612 4.1992273 6.0747705 -7.370467 -5.6152606 13.043947 3.001769 -3.1250632 6.4664283 -3.819513 -24.903543 12.074713 -9.922978 -17.079245 -12.560609 -4.7721605 -10.392027 0.9410225 0.6026448 10.801837 -1.7375284 -10.54072 0.30836138 -1.559791 3.3687878 9.912436 16.648195 3.6851065 0.36868837 10.2067795 -2.550938 -1.681722 -7.9521313 6.2661066 0.40745628 -5.5156255 -7.390676 1.0114492 3.573185 2.456595 0.6281222 8.833029 13.243244 -5.976506 9.192148 4.9966865 13.707519 -4.7036543 -3.5272794 0.8586235 -8.686467 -3.0848174 4.6438227 -3.8154373 3.884748 7.2432075 -6.224831 1.5524187 4.3623853 5.4364448 4.2703943 -5.6446443 2.2677698 5.033559 -14.922285 3.5703082 -0.7463841 -3.7599592 -17.959549 9.738496 5.092112 5.363846 -9.023135 -10.170157 -1.1733447 3.813731 -0.03427297 -3.528677 11.835626 3.811565 10.0510435 -6.371757 -3.8234525 1.6223264 2.2964516 3.3638473 -7.637882 1.7769015 11.497585 -0.36611533 3.2764623 -2.98924 6.9785075 -0.14708677 -14.543012 -1.8504133 7.1625957 0.00020955317 0.07084209 -5.0791326 1.8633403 11.447551 -11.263616 -0.3399026 -0.4593174 -0.47903028 15.437318 -4.885814 -0.85827255 0.88673854 10.873158 6.990638 11.595927 0.59571236 -17.234154 -3.6723604 9.549893 -19.502163 20.161661 9.634295 -5.3994827 12.686345 4.9092326 4.123946 -18.122864 15.934288 22.411062 2.79576 11.304591 -0.31517723 16.824923 17.035261 -0.83449244 -3.6279259 -1.0076833 6.9686007 22.229055 -8.261562 -4.22117 20.830204 -13.524285 0.563541 9.774275 5.019119 -19.745869 -0.09557401 -0.30698785 3.287948 17.25833 12.12169 14.7957535 -7.3686194 -14.260716 1.4232893 -18.26919 -2.2906706 4.894681 -8.736034 23.875242 9.352847 -15.124904 -2.392246 8.605056 10.262983 9.558047 -3.8896427 -2.3296764 -3.9802597 16.673473 11.920196 4.548974 2.244576 -6.165048 2.6247606 -7.538146 -0.65308285 3.1139991 -4.6753564 -0.29696664 -3.435793 1.9669013 -2.4000041 8.757744 8.111743 2.987283 0.78155494 -3.84376 5.513493 2.2467449 -3.055955 -3.5198379 2.0893483 -4.533075 -6.419246 6.6022778 13.434728 6.9372826 4.6103177 0.6726123 -3.1375887 5.1176267 9.598303 3.9494753 -0.6588036 -5.89927 2.7873957 -4.3081517 6.332062 0.13701981 3.6134298 5.076645 -4.079602 -3.9804578 -5.9846916 -5.1483097 5.083499 -7.1818695 -10.859232 -6.2296877 -1.9031622 2.1691146 -1.3821006 0.017838523 6.4169083 1.0405959 0.42101228 -3.3980527 -0.5871048 10.483767 -2.084111 -7.491836 -5.9754286 1.5344194 -4.5869555 -4.6488204 -4.487017 8.500696 -0.71502703 3.8292413 -3.2622108 -1.8915073 -2.6533306 5.92609 5.63167 -0.005901456 3.4279938 2.03538 8.95269 0.68133754 -14.440412 -4.433364 0.9592105 -3.876377 -3.3260453 -2.0706847 -0.47801185 1.2440273 -3.6789732 3.374753 2.253202 6.063689 -2.3500216 2.3156428 2.4254985 5.4437246 -3.0602062 14.852225 8.475218 1.3672234 -9.402097 3.5483835 4.994002 1.0039421 -6.9387503 -3.7294493 1.9503796 7.8219547 -11.231921 -4.114851 -5.374751 8.968237 0.4894097 4.14612 -6.3048215 17.24922 -6.7562723 2.122846 -13.454541 -6.130964 0.54431486 4.37381 6.6747146	DTDP-4-acetamido-4,6-dideoxy-D-glucose(2-) is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-4-acetamido-4,6-dideoxy-D-glucose. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-D-glucose.
46926226	9.166927 21.38747 5.363226 -6.591118 5.195195 -26.161406 -8.89424 15.0577755 5.626015 16.502216 16.793877 -11.743498 -1.0674174 10.572538 8.9463625 -10.666708 6.5397344 -0.7462461 -31.1997 14.671318 -22.123924 -20.70495 -20.814764 -16.033817 -17.473885 7.510928 3.938258 17.77883 -7.6387954 -16.484324 -1.7211796 -3.150361 2.9154353 15.959983 19.963099 7.680288 5.5865645 19.071527 -0.14410125 4.437121 -13.684601 1.6116076 0.14611182 -8.031974 -13.836229 -0.7572151 9.051315 -3.3178422 -6.136586 6.6196375 25.603624 -3.711832 15.8060665 8.551913 18.390282 -3.3749957 1.4464676 -2.7059042 -10.054793 -10.861817 8.153625 -12.271127 6.113423 13.247467 -3.8703196 -1.0922902 7.1021614 4.8357816 3.556752 0.86152124 0.34269056 8.947124 -20.48025 5.6932464 -1.922568 1.2296641 -18.9872 8.289485 6.7475696 8.019566 -8.035914 -11.072949 1.0593795 7.6936502 3.2960706 -5.1313996 12.580831 6.1691327 16.496899 -9.126142 -3.9462295 -0.8923193 5.864011 3.5172243 -9.964408 0.33372158 13.318657 -1.8060815 1.94446 1.4072069 8.614299 5.603671 -11.554764 -1.7106018 1.873674 -3.7442517 2.232828 -5.253773 6.3425465 19.72577 -17.587435 -6.038559 -12.479709 -2.2324536 18.438993 -0.17356683 -2.147692 -0.7959627 15.619413 12.352095 19.223063 -4.832173 -24.816404 -1.0654964 13.762963 -25.139622 30.291641 14.843418 -3.4736977 20.924953 13.375909 2.2643108 -18.445219 18.3551 26.929453 4.2272854 8.176401 -0.8802465 23.986496 17.760841 2.1317105 -5.995078 4.1210294 17.12662 27.028662 -21.023523 -3.4682214 25.315111 -21.345251 2.0235794 15.914 -0.76514035 -24.207426 1.5878277 -5.853897 4.162969 17.79514 19.079336 20.380642 -12.014329 -13.040526 2.862659 -18.975012 -10.285612 10.921307 -12.795131 27.924442 12.239533 -20.976154 -3.1324205 5.7067575 11.482099 12.315467 -6.925296 3.234122 -7.6543016 20.856192 8.772377 2.9598265 -2.4688642 2.4852161 -0.108857185 -9.15784 -5.8156056 11.492737 -2.0432408 -7.954011 -1.663976 2.3901381 -0.984834 16.262903 10.301783 1.4949392 -1.9488395 -8.402171 4.100894 5.136404 -5.379021 -2.8646638 -0.9440647 -8.239593 -14.139871 10.442083 19.360435 2.4805145 4.4822817 4.9279237 -5.320086 15.231297 13.845185 2.9072347 4.919313 0.93939656 3.544086 -0.29723227 10.783913 -4.6967425 7.533431 11.25543 -2.9827082 -0.5482457 -11.559261 -8.528424 5.70736 -15.627255 -12.445469 -3.3654363 -0.6055373 2.6826272 -3.6121695 -0.28072792 15.389443 -2.4481509 -8.120445 2.3491864 1.516258 16.970493 -5.3861394 -2.2164845 -7.0636764 6.962502 -1.6171368 -4.076651 -7.0522475 10.894769 -3.2884655 2.5923104 -6.4204 -5.668102 -4.5148144 14.49777 9.132049 7.040841 0.709385 -1.4323097 9.5550165 6.8331285 -20.0541 -3.8429105 -4.9091606 -3.7963982 -7.702926 -5.7790713 -3.719385 3.6223054 -5.7847776 6.236468 4.027469 8.787449 -4.4146295 0.9999153 7.1884813 13.916224 0.7737906 22.902767 1.831354 1.9799197 -10.292216 -0.94235116 3.5623758 1.2593983 -7.4553685 -9.008798 3.4786303 13.361453 -10.471764 -1.8196554 -6.840178 6.8287244 -4.177995 14.81947 0.9953846 16.248287 -5.7177386 3.6206994 -17.93425 -1.5241868 8.172581 4.8088055 8.681655	2-oxepin-2(3H)-ylideneacetyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-oxepin-2(3H)-ylideneacetyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-oxepin-2(3H)-ylideneacetyl-CoA.
21145064	-1.6225841 3.8016863 -0.44671765 -1.7001343 -1.3776915 -7.2119627 -3.1153266 1.6780765 -3.2311816 1.0133985 2.8535404 -3.3396423 1.8806905 1.8134695 1.4767978 -1.3979772 0.26368678 1.3659872 -5.929755 3.714747 -4.648909 -2.6859972 -0.1303992 -4.7209034 -1.5285106 -0.78739154 0.4575137 5.3859396 -2.6802113 -3.6143787 -3.1329377 -3.17591 1.5302925 1.5587721 1.2090087 3.6752162 1.5256473 2.166715 -0.985073 4.544746 -1.4939992 1.2158862 0.7599761 -2.018072 -2.0590184 -1.1301928 4.4253087 -0.9069076 -1.2565478 1.474538 5.7072873 0.77112544 2.340883 2.328239 -0.14706737 -1.8060386 -0.49130985 -3.6671321 -2.9475234 -0.2987989 -1.7744296 0.0071478486 0.22290757 1.3860917 -3.0117116 2.9250576 -0.06774821 0.90675884 0.4761764 0.40657288 0.45824006 5.245431 -3.224193 -1.1589566 -2.5060399 -1.3399252 -4.283504 1.4789045 2.43085 6.521414 0.6009151 -1.842102 -0.037307873 1.5154854 -1.1405061 -2.1595314 1.4175054 -0.41895092 2.9758935 0.5685366 -1.4602154 -2.4003365 -1.3668444 2.7183137 -0.42365032 2.7243052 -0.38297784 -0.057595 -6.183254 -1.1934073 -1.294788 -2.1808577 -3.59728 -3.272626 1.4928141 -1.6141891 -0.23177236 -3.9454737 -0.35683727 2.0915632 0.20931557 -6.045201 -4.28407 0.041121393 5.050709 -2.670989 4.2481785 1.8484937 1.4569765 4.054814 1.4904912 -1.9109504 -4.2374363 -0.4896773 4.1279697 -4.5784044 4.618317 5.216783 1.2982744 1.082226 6.1729836 -1.0055352 -6.7987556 1.9256976 4.6961217 2.2039976 -1.907295 -4.5272474 3.1573293 3.9588234 -2.5491173 -0.58245033 -0.883516 4.2305336 7.8807406 -5.8802953 -0.06961843 0.73698884 -2.6706736 2.2574747 3.8295636 -1.3035998 -9.306274 0.16640799 1.3085597 -0.6358756 4.1434655 -0.7024988 1.1316978 -4.9407086 -1.926078 1.7439972 -1.5041343 -4.4596467 1.641804 -5.173754 5.7741027 2.6900935 -2.498074 -1.9782023 -2.8845098 0.5426198 3.482812 -0.52271026 2.2943225 -3.2166426 2.6070602 2.30678 -2.9123676 -4.065957 7.4399705 -1.1414244 -3.2459023 -0.12823872 3.4544287 -1.3835 -6.140655 3.588557 -0.8885577 1.1088719 7.1080966 1.4247417 0.6579139 -2.322389 -4.6560073 -0.09143022 4.608386 0.042512797 -1.3919415 -1.8977052 -0.6478175 -6.186228 2.8118157 2.241815 -0.7025214 0.8412326 2.4259875 -0.14963561 5.298916 3.403591 -0.32342017 4.0655193 0.19600703 0.5590064 5.2773576 0.38817835 -3.4175656 1.0247989 -0.32995704 -1.1727407 1.6835551 -3.2519157 -3.9046428 -1.9582185 -7.172534 0.73579806 2.43168 -0.8958072 -0.12784505 -0.6083825 1.2575186 5.622276 0.028121121 -1.1869253 0.3646486 -0.9979862 0.16189983 -0.7891654 0.7396482 -0.24411248 1.7911123 -2.3534012 -2.0209608 -0.62559444 0.65886515 -3.168208 0.6159928 1.9824308 -3.1307719 2.1401236 3.2043152 3.998653 0.84572715 -0.11262798 -4.6233025 0.3722676 2.7882817 -4.1410646 2.472395 -2.216339 0.06053196 -2.0578392 -3.753434 0.6485151 -4.411534 0.83572257 -0.06946694 0.92508876 1.7766668 0.32839847 1.4109676 -1.2744464 1.1926824 7.2211833 7.0149403 -3.067739 4.037971 2.1480591 -2.022352 -2.200363 -4.223116 -3.9855099 -4.011227 3.1588807 2.419877 -2.7608342 2.142994 0.40460795 2.9228647 -1.3458124 4.712638 1.7642897 4.4597664 -4.1372485 0.15368778 -2.3904493 -0.66895646 0.17170225 2.7547843 2.2303207	(S)-3-(indol-3-yl)-2-oxobutyrate is the conjugate base of (S)-3-(indol-3-yl)-2-oxobutyric acid. It is a conjugate base of a (S)-3-(indol-3-yl)-2-oxobutyric acid. It is an enantiomer of a (R)-3-(indol-3-yl)-2-oxobutyrate.
91825732	12.650274 23.746092 1.5501852 -7.4679418 1.0219166 -27.490372 -9.532708 12.914395 7.546835 19.976446 23.563236 -17.295223 -1.7130407 18.96603 9.107317 -9.152083 14.714168 -3.2629156 -35.658463 18.046877 -25.850569 -23.876366 -26.460169 -14.228971 -23.441166 7.318573 2.7490966 29.007336 -7.3906975 -19.717999 -1.436707 0.5739565 2.304202 19.090374 26.039341 8.059781 3.2549882 19.356903 -2.4392512 4.670661 -17.871841 3.5990872 6.8339434 -9.681613 -14.366717 -1.8292863 12.171707 -4.590563 -7.2514415 9.738561 26.171394 -6.5531774 15.909024 8.83953 19.663498 2.1963012 3.2834756 1.634156 -11.140625 -10.382756 10.627781 -14.096843 4.0666065 17.268763 -7.248155 -0.88486934 9.677673 6.0579906 6.1291842 -0.620998 -2.611754 9.493102 -22.296547 4.5527887 3.7647662 -3.6286743 -19.877834 14.623979 10.511679 9.757389 -10.071428 -13.658431 -2.7952642 13.671536 5.1234446 -9.054835 15.308953 3.7341719 25.853643 -13.088642 0.0626137 -3.4001198 1.3207216 5.7156672 -10.961857 6.711733 13.416222 -2.4411077 0.67845076 0.6938183 8.557757 -3.1022854 -17.275373 -1.7818532 3.419185 -1.5553706 -5.4114666 -11.333199 0.9601511 27.614916 -25.585257 -2.924954 -6.435973 -2.4323406 20.948093 -3.9695063 -3.3523264 -2.8050466 17.057203 17.718924 18.896427 -0.5649654 -26.698221 -3.9597669 18.57932 -29.716253 35.338943 18.636229 -4.646935 28.317095 14.847625 3.211657 -25.439194 18.27785 29.64042 6.1120133 12.934878 3.5104785 31.321157 22.134386 -5.2961583 -5.55802 3.8380547 21.510914 23.763733 -23.325653 -9.091962 28.211544 -22.297382 2.5641615 10.203355 -1.9115922 -26.956884 2.2303689 -1.1462293 1.3802801 21.776493 21.29982 23.368633 -13.6486025 -15.929478 4.9057302 -26.9385 -13.117962 -2.1806743 -15.379804 31.182838 11.194439 -21.767916 -3.8636212 5.0513387 12.718058 11.524149 -5.3316174 -0.042740174 -10.486092 19.495848 16.016247 1.5538684 0.021865122 0.317285 5.0547886 -14.232023 -4.32558 14.691023 -0.24658091 -6.3122506 -0.49977213 3.7398036 0.42100888 21.10913 16.194328 9.487333 -9.163472 -6.654039 4.888265 9.773797 -5.7349615 -2.7428837 -0.14729874 -5.328442 -12.001291 15.894418 22.654991 6.5838466 11.538487 5.9642935 -4.2582564 13.798343 18.432894 1.7811031 2.7896435 -3.4255793 0.39513806 3.7006183 12.464529 -2.6387775 3.426022 9.829167 3.7862105 4.3225217 -14.903365 -12.322772 6.370243 -13.0621805 -16.337757 -2.525281 -0.2661994 2.0264454 -0.21773034 -2.3853245 12.137099 0.13021585 -9.001441 3.677607 5.4037356 18.555233 -4.287269 -0.640452 -12.02489 2.9483898 -2.5826058 -6.632606 -4.3720617 4.8438764 -3.9209855 5.0750475 -0.15583088 -4.191832 -5.780051 14.983308 9.004921 5.501185 1.1046392 -4.46908 14.609486 8.781572 -19.764057 -0.5944288 -3.218629 -8.271326 -5.560046 -7.4800587 -1.8210357 -1.6513267 -9.313848 5.794059 2.6522377 12.886926 -6.320278 -1.3195128 6.8240714 10.654605 7.8000894 27.912722 -0.23819315 -1.7880659 -13.683582 -2.7627134 -3.7037244 -6.588441 -11.334184 -8.430267 2.8137937 12.693568 -16.566406 -10.364976 -7.349289 14.5745735 -2.1912715 16.954914 -1.1826861 23.168406 -5.2923646 0.92508835 -23.45052 -1.1680436 6.3402467 5.5151706 10.821258	20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA.
9852086	4.4015737 5.87923 2.3751712 -3.370776 -7.3091106 -11.701031 -1.7377684 -0.5245626 9.576879 12.961929 8.961199 -9.466447 -7.0566106 17.074516 6.403056 -1.2061149 20.650055 -7.6624885 -24.274023 6.801261 -5.7395277 -19.852983 -11.543015 -4.1591334 -15.511513 2.806609 1.5589819 22.645271 0.6411913 -9.515163 2.9334092 3.5860887 1.2876511 11.488923 22.143967 -0.04191503 -2.0096502 9.636964 -4.429241 -1.7855922 -10.925672 4.949545 12.51808 -6.154648 -6.041386 -0.4280088 1.7061591 3.3675804 -1.1524062 16.217735 9.573453 -9.143177 11.862776 1.073507 11.422172 10.841233 -3.553809 11.928816 -3.3332508 -5.006094 11.770508 -12.2819605 -0.6540392 19.5132 -7.531625 -4.7205553 5.7999434 4.7254 4.475242 -9.56805 -6.4433727 4.7979875 -16.212029 3.4167795 5.590748 -6.342984 -8.737686 16.512388 4.011835 1.8114531 -8.232866 -3.7557168 -3.7839096 9.894112 5.061606 -6.2771287 10.071805 -4.695578 14.507847 -4.628974 4.548946 -3.0477414 -1.163931 3.2275999 -0.8163617 3.0520835 6.015986 7.3178816 -2.849439 -5.8129997 7.8030457 -9.17205 -12.289629 1.7140669 9.701588 10.388347 -8.225378 -5.7546577 -1.3099263 13.200383 -13.530597 8.435735 3.9093187 -5.2225165 12.513991 -12.609337 -3.6567826 1.8550233 12.336294 14.881968 9.059567 6.455552 -6.4665303 -3.1676872 10.888421 -24.638327 18.006334 8.283411 -11.799406 15.56948 1.4234669 1.9791403 -17.88168 11.416235 20.39356 6.7950354 6.034188 3.618562 21.01882 15.689374 -14.523715 -0.42203516 3.6948771 8.402996 14.080801 -15.863477 -13.232418 14.131414 -15.806013 1.5904808 -2.2451146 -1.5083231 -15.279441 8.2690735 6.878976 1.9041593 13.504116 12.456831 21.93438 -8.240182 -16.368774 4.001413 -10.6054735 -7.1011534 -12.434777 0.84305114 24.518095 9.660291 -13.168021 -4.3600616 8.102049 15.8649435 3.1687865 0.6395803 -5.6034174 -5.0384636 7.687048 15.867424 -5.055203 1.877162 -9.059186 4.687107 -13.280469 0.54508233 7.5284877 -1.3172413 -4.1053076 -3.685802 3.7473688 0.63229406 10.879582 9.747226 6.27699 -5.1792984 8.554633 7.80752 8.943912 -2.044019 3.3843813 7.0663285 4.890836 4.4813533 8.971863 15.185613 5.8626466 3.228296 4.1117573 -2.5922217 3.0332184 8.79174 1.2063122 -0.22126493 -12.207985 -11.50463 0.86696035 6.781258 0.65531826 -1.0945237 6.262067 -0.34656084 5.0073915 -4.9161234 -6.3591723 5.019469 -3.6825972 -13.511191 -10.029972 4.3506985 5.2095194 9.313551 0.50368744 2.4797964 4.7622495 -2.6013563 -0.30368745 4.0459523 11.191221 -1.7850993 -11.497263 -15.499515 -7.7138667 1.500849 -5.4481273 0.7714025 -2.249271 2.097379 -1.2599249 2.9869912 -6.4667654 -5.104857 3.0718386 4.242202 -5.053951 5.1801167 4.141103 13.130837 5.526906 -12.851489 -2.4107232 2.8674092 -13.178043 -1.0401052 -5.747291 -0.8378768 -3.0029917 -5.5983906 7.8187013 1.6077836 10.87287 -4.494132 -0.8178399 -3.0431297 -2.3169541 10.13514 16.092201 8.059562 -5.241975 -0.8313116 1.3403641 -3.2526946 -13.418375 -2.672409 -2.140144 -1.9969997 3.7746286 -10.773684 -17.02778 -3.5380852 18.732443 9.502739 8.311065 -4.2158127 24.956224 2.8423052 -3.6180575 -22.086369 1.4283141 -0.9582108 7.2925344 8.221113	Ginsenoside C-K is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antineoplastic agent, a hepatoprotective agent, an anti-allergic agent and an anti-inflammatory agent. It is a beta-D-glucoside, a 12beta-hydroxy steroid, a ginsenoside, a tetracyclic triterpenoid, a 3beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
49852391	1.562247 2.7554991 -0.3212527 -0.2700851 -2.1896884 -4.770904 -2.9568896 0.53537035 -0.22892632 3.8109689 1.098066 -0.6986029 -0.29800963 0.6848099 0.83658004 -0.77199703 0.4118052 0.94237995 -1.5118604 2.6657214 -4.033691 -4.01439 -3.1950116 -2.372346 -0.7157625 1.5954424 0.47800484 2.178948 -0.3138495 -1.7103537 -0.9823658 -2.3844624 0.61233026 3.541988 3.7972069 0.74916935 -0.36430773 1.8307686 -0.47962475 2.006973 -2.2544985 0.018898465 3.56493 0.19082075 -0.10922754 -0.37386298 1.3129221 -1.0787563 -2.135402 1.3900344 5.5937624 -1.9118168 3.6519995 0.73025644 1.4601802 0.91678196 0.05272156 -1.1487744 -2.3464906 0.11933978 2.073341 -1.315617 -2.2610068 1.9043888 -1.8971668 -0.19821638 0.34393686 3.3210878 -0.33716196 -1.0030442 0.45531836 3.4491956 -2.458385 -2.4402914 -0.2794746 -2.641584 -2.1405315 1.325937 0.7276482 2.0187237 -1.2693416 -3.2405014 0.75683427 1.5537994 1.4952018 -2.966554 1.1520792 -0.016510978 1.4660586 -0.82723355 0.7696913 0.9613738 -0.54177034 1.5469611 -3.5364764 1.0418226 -0.61184055 -0.30169582 -2.3836985 -2.969781 1.0800761 -2.8333817 -3.6155677 -0.8213595 3.53382 -1.0191618 -0.37619138 -2.8771365 -1.4645551 0.977357 -1.3795347 -1.6987114 -0.5973448 0.39256856 4.7253375 -1.698445 1.2753669 -0.5368993 3.5127635 0.7635593 2.8731558 -1.7514935 -2.811518 -1.4728413 2.699202 -4.033131 5.556449 1.724127 -1.1742945 1.2022729 2.8990767 2.3608375 -3.2612555 1.1803045 4.800987 2.0782251 3.2738633 1.1147398 2.7456646 3.042484 1.2250655 -1.408381 0.21419969 2.9634645 3.335219 -0.7101393 0.39409664 2.6411858 -1.0428927 0.57407045 1.4700099 -0.12860703 -4.192394 -2.0087926 0.03555516 -0.30469817 4.373311 0.44639397 1.0791861 -1.6260825 -3.3713236 1.0389405 -1.6700934 -0.9014793 0.93194824 -4.049895 4.046332 1.4367492 -4.759753 -0.21700074 -0.86596197 1.4737406 1.8037788 -0.36359066 0.94735336 -1.1147819 0.36365852 2.191361 1.6118035 0.6527944 1.0322092 1.5094588 -3.1495552 -1.1964654 1.1068178 -3.4411187 -3.1660228 0.67048335 1.2676415 1.3473092 3.3949559 2.822169 0.32043034 1.3377407 -3.5343056 0.8766051 2.720992 -0.09029671 0.078775704 1.2902615 -0.69067276 -2.7910423 1.6371686 3.8468497 0.51852727 1.3681529 2.6599119 -0.75839037 1.410914 3.022142 0.38150185 1.0454792 0.68965286 -0.19437006 1.2628294 -0.0402575 -1.846568 -1.6395898 -0.46400562 -2.7413554 1.5365267 -2.241875 -0.71907157 0.98617345 -1.8820219 -3.2133067 -1.2706107 -1.0705377 -2.2497556 -0.5951296 0.026832134 2.1555772 0.7705729 -0.9378456 1.5999672 0.15889613 1.9424263 -1.2383316 -0.20000482 -0.8953688 -0.15308481 -2.1041245 -2.9660187 -0.06543464 -0.81531155 -2.9109957 -0.4228938 1.4424081 -3.139217 -2.4634094 3.4953523 1.2132595 -1.2303947 2.153274 2.100566 2.1075041 3.4856462 -4.5804787 0.981499 -0.28070813 -1.9857302 -1.1818163 -1.9632955 -0.93454707 -2.4547503 -1.1782131 1.0150143 -0.09556853 2.2200754 1.1554475 0.12918171 1.5860221 0.63284194 1.7885197 2.5486476 -1.3123286 2.3041883 -0.7331694 -1.8906498 -0.7340846 -1.6775178 -0.59115934 -0.923509 0.6281116 1.8736726 -2.7931776 -1.8513001 0.3219189 1.2035053 0.66391367 1.6285237 -1.015231 3.78528 -0.7072164 -0.7334146 -4.780032 1.2171715 -2.3059437 0.9314455 1.813417	(1R,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is an enantiomer of a (1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate. It is a tautomer of a (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.
38356808	-2.1426096 4.9056544 0.55239046 -3.0169868 -0.99439675 -10.761567 -6.8506346 0.24825771 -2.1421957 3.9046469 11.729521 -10.044446 1.6237202 11.603749 7.2518215 -0.7616495 5.173437 0.047839202 -13.0837965 7.9691176 -3.9155958 -5.543391 -0.29710346 -8.496363 -2.8029342 1.9456027 1.6956861 13.183961 -2.2371786 -3.4007854 2.1478724 -4.2495174 4.5208282 6.084997 4.525402 3.446512 1.7195972 4.1236057 1.0558236 -0.76996243 -2.8554637 2.5471783 -0.71333927 -6.9654536 3.8007164 -6.0260954 6.640459 -5.939291 2.0348372 5.6394463 7.7683196 -2.3377278 4.5049324 3.6424546 1.5827035 1.9779078 -6.203386 -1.3950548 -3.2195325 -2.35975 -3.3015134 -1.6634321 -4.544161 5.3334575 0.8059344 -3.621181 2.6724598 2.0596485 2.2698617 -0.46738976 3.334818 0.5848668 -2.8817601 1.08621 -2.689279 -4.7830486 -11.085006 12.0268755 8.1302395 7.387771 0.46177068 -5.3694067 -0.93078995 -0.43296427 2.3322504 -2.4391034 -4.417272 -3.8457117 11.027335 -3.6304457 -1.9148109 -4.5800467 1.5678877 0.223966 1.0817657 0.81211466 3.3056505 0.9395383 -3.9505727 -0.9645897 2.4426737 -8.392034 -8.28141 -2.1227539 3.1814535 3.988134 -0.08609873 -7.865999 4.397396 1.6730758 -3.9375942 -1.5434866 -5.3003373 -3.6423938 9.699322 -4.2048078 0.47265625 0.71143484 3.091424 6.3280234 7.5468307 -0.71377444 -3.4722145 -1.8847154 9.169254 -12.126901 8.494556 6.41791 -6.236387 3.7841132 2.0147905 -0.03908384 -10.342272 2.308427 10.759189 6.8664412 0.013263844 -3.8958936 6.3536863 9.227215 -4.2487307 -0.16974828 -0.9196263 4.198294 11.281191 -10.911717 -2.8800972 2.7606468 -6.5069566 2.5426621 6.7326975 -1.9933585 -14.586639 2.6256716 -1.5139723 3.9051836 7.1924014 1.1508236 4.604 -8.51058 -8.13763 1.5542163 -1.1175828 -3.779863 9.713955 -3.0169175 11.242189 8.196232 -5.581261 -3.663327 0.4998478 4.476165 6.264087 -1.4064085 1.7364576 -2.1621983 4.6141424 4.483954 -3.941498 1.4156616 4.049297 -1.2403069 -9.773724 -4.4627075 3.746069 -3.953746 -6.4403887 1.2593544 0.31212196 2.1010756 3.7787013 -0.30011362 2.3965726 1.4823887 -4.9543242 1.9236172 6.087414 -3.7551565 1.3269241 0.23335747 3.19596 -5.44793 3.936269 5.8636165 0.7229703 -1.6815324 -1.8731598 -2.609237 5.4279995 3.0766459 -2.8511171 4.9144516 1.485279 -4.848892 4.3836637 1.0032927 -1.1435475 1.828941 0.7176863 -3.1569812 5.0953546 -6.6453686 -7.937601 1.5729402 -7.014923 -2.6172543 4.7933164 -1.042676 0.28476936 -2.9747128 5.351537 10.396217 1.4095167 -3.1705313 -2.9064298 -0.9052094 -1.3955274 -0.4457327 -3.400333 -3.2351298 0.056342382 -5.8177223 -4.046339 -1.0071958 2.7389965 -0.3685813 1.479227 0.18130302 -3.3203092 1.4359345 2.3922198 7.938084 2.8684406 1.6056459 -2.5678983 -0.9487107 3.9808836 -7.5596495 -0.95143336 -5.415329 -1.6643353 -7.547474 -4.5449433 2.051033 -7.7295337 1.13604 0.2747625 1.4539347 1.8016859 3.2491562 1.5531548 -4.7521815 2.3118553 9.219276 8.63702 -0.8741149 5.3924503 5.814584 3.024554 -0.06312388 -12.232217 -3.904252 -7.1244063 6.3798604 7.700841 -5.08778 3.634612 -1.4756557 7.796528 1.6897686 1.2390305 1.2595599 8.760019 -2.2857823 3.1333108 -5.9071007 0.8562297 -3.0661364 4.0063868 7.229009	Ent-glycosmisate is a monocarboxylic acid anion that is the conjugate base of ent-glycosmisic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2S,3R)-glycosmisic acid.
21723447	3.2453973 9.215238 -4.5867295 -1.5950414 -3.7571485 -8.369425 -11.450474 -0.41737986 2.3581119 5.3277197 5.8364034 -5.765652 -2.4384606 14.287373 1.4780104 1.3714225 10.9739895 1.4698932 -6.9407163 6.7758727 -3.831692 -3.067571 -10.360871 -1.9747797 -4.7421412 -2.201547 -1.6309562 12.123991 -2.8206668 -4.6378555 1.0705849 -3.5923343 1.317751 5.145452 5.3560224 -0.52355117 1.0763757 3.6983345 -6.2445292 -2.219235 -4.8843207 4.5232563 10.803018 -1.621078 -1.5791099 -5.649307 5.8468256 -4.8136134 -2.5358093 -0.19947426 7.864753 -6.3816314 3.7651465 -0.0896738 -3.2976043 3.5509632 -3.1007004 1.6493961 -5.438158 -1.3710363 5.7300215 -2.7195392 -6.5939627 10.044474 -2.2361662 -2.5676644 -0.3345132 4.7958894 -1.7708894 1.2820582 -3.3177507 1.2165047 -0.6087411 -0.5308037 4.987616 -4.1583614 -2.6099014 11.343364 8.5143585 8.899368 0.20461935 -3.4853892 1.0316844 7.7959146 -1.5383426 -6.0260825 4.2933 -4.010924 14.163841 -8.102126 0.1546377 -2.9449158 -2.92571 0.8872752 -6.913415 6.6511507 -3.080943 0.20203282 -7.7706256 0.3660147 -1.9733847 -8.232796 -9.429435 0.8575329 7.5188026 3.7179048 -0.2816799 -9.244537 -4.871481 7.064232 -3.1136777 -0.8174121 1.4792182 -2.328698 13.597498 -5.1378756 -0.5893189 -0.6924492 5.9034944 6.2400923 -0.04672809 0.87168515 -6.764689 0.273947 11.045822 -10.959034 9.439018 6.0501738 -0.7548047 7.5528316 2.7317944 0.6214574 -11.183055 3.6423433 13.393961 4.8447223 4.4329166 1.6906624 3.9469488 9.371819 -2.444539 -0.17240407 2.1183496 2.8097067 5.3572826 -2.3075285 -7.0686517 7.1382174 -4.5368795 0.60934895 4.759985 -3.8789551 -9.883848 0.42007628 0.1434935 -0.4708254 4.1003904 3.08865 3.4933496 -4.753805 -5.2099156 -0.21533075 -11.408231 -3.2727299 -4.8551207 -4.780011 14.62894 2.904775 -7.773007 -5.9923806 -0.59543526 0.6758899 7.4684486 -0.9074256 0.84512335 -2.6868143 0.9124859 6.7383523 -5.13586 6.6926136 1.081891 3.2178452 -9.07807 -3.7200162 5.4035773 -2.6187508 -5.040733 5.622796 -1.2473618 1.967298 10.721972 -0.028299242 3.0609548 -3.4054778 -2.2285016 2.3244033 6.151137 -1.8123864 1.376248 3.4252136 5.814239 -7.221675 2.574994 5.730604 7.4953403 5.9231086 5.670926 -5.551874 4.9232717 6.324894 2.2478127 1.18615 -2.1832051 -1.4179842 2.3244586 2.444299 0.82760745 -2.2504246 -4.080997 -0.58101314 7.282625 -12.018785 -3.2379284 -4.0981374 -5.1049314 -7.127975 2.086105 -4.0407352 1.393953 -0.88154554 3.367504 3.5031424 6.6056867 -0.8430868 0.3478043 2.904927 -0.7904489 1.9679922 -1.6216002 -4.6118135 -2.7838423 -9.284728 -9.469233 2.1805773 -3.8278975 -4.3909345 3.5714357 4.2570744 -3.665888 -3.6101193 6.425823 7.4347587 1.8505038 -1.6737428 -3.2609522 3.6798043 5.016401 -4.9624214 1.2958189 -3.6679533 -4.45993 -1.6072985 -7.639999 1.6277496 -8.568603 -5.4751863 -1.1859338 -0.039978296 2.6848967 1.7290776 3.0318613 -3.154066 -2.8137531 12.459195 10.71051 -3.391907 1.1298816 2.4547343 -7.0666046 -5.70405 -13.139608 -5.5995092 -6.767368 5.5725484 2.2230856 -7.2851515 -5.793264 0.23786509 6.3265214 1.2166868 0.97073257 -1.1157955 15.593548 -0.948171 1.4508514 -9.721099 3.2404287 -3.4277062 1.152048 6.4286737	14-hydroxyicajine is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the leaves of Strychnos icaja. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a tertiary amino compound and a secondary alcohol.
96388	-2.5683148 2.8406549 -0.84219956 -0.20287855 2.603519 -2.7734022 -3.5496714 1.6896544 -2.8417885 0.53303945 1.8478059 -1.4395299 2.0190463 3.2843657 2.8634343 -0.8604722 1.466946 1.242179 -5.108206 3.287636 -2.8686244 -1.4257258 -0.436329 -3.5765471 -0.29888415 -0.6551917 0.22629511 3.4479508 -1.8417076 -2.6237397 -1.2065791 -1.2709349 1.81754 1.308174 0.37005886 3.4872146 1.8726132 2.7869189 -1.0458074 0.5064297 -0.56612694 0.77498066 0.7084988 -1.6776582 -1.4383792 -2.008317 4.4322023 -0.63465124 0.21847351 2.6311958 3.018056 0.509952 2.787903 1.2123721 -1.1165437 -2.785731 -0.59890413 -2.8458028 -3.213243 -0.7354626 -1.4291979 1.0564955 1.2092015 0.6127845 -0.95870936 1.7293875 -2.3094294 -0.06902765 -0.9008854 0.89459825 -0.99322784 2.8620586 -1.4634827 0.08669585 -0.93945295 0.41436893 -2.405339 2.057243 2.7705965 5.184725 1.5954403 -0.25450903 0.62893766 1.3841169 -2.1012475 -0.87897825 2.5580428 -2.0264454 3.3099709 -0.1200701 -1.1858784 -1.498202 -0.118283145 1.2993026 0.9240822 0.945922 -1.1512603 0.24361676 -4.352878 -0.22696085 -2.1192112 -1.1213365 -3.3501556 -1.924625 2.7910047 -0.38907182 2.0262656 -3.6482444 0.7064705 1.4434313 -0.37448934 -4.6911902 -3.416739 -1.0405388 4.1072364 -3.62595 4.12203 1.2822969 -0.13151155 4.275664 1.1613954 -0.57194215 -3.1914935 0.26948005 4.8698463 -4.192786 2.7700374 2.3654168 1.2645142 3.276979 5.2757907 -0.74038756 -4.7321444 2.455123 3.6806555 1.1548419 -2.3065953 -4.89637 1.7729557 5.127124 -2.5215678 -0.41397482 0.25956404 3.151165 5.722056 -4.127016 -0.3403998 0.81194645 -5.3207426 2.389579 4.797294 -1.2470144 -7.832268 1.3663428 -0.7749537 -1.0797169 3.0755286 -0.81291926 1.5088812 -5.4196167 -0.85250163 0.25994796 -2.5995538 -3.4325871 3.708351 -2.201409 3.766673 2.6019223 -1.1899275 -2.1413472 -2.085963 -0.88319695 3.9048676 -1.4144047 2.500794 -2.2980351 1.4933157 0.52770066 -3.3440952 -2.1545296 6.106552 -1.1520135 -0.80585253 -0.46667692 3.8493361 -0.97132194 -3.7579684 2.0023253 -1.3549546 0.03598331 5.3228545 -0.84529006 -1.2896385 -1.2014505 -3.1118631 -0.19768314 2.0885139 -0.18802589 -0.94844013 -1.3716333 1.3144742 -6.992422 2.6323664 0.7593719 -0.96074015 0.88504875 0.763424 -0.26418394 3.8538563 2.246219 -1.3408186 5.2749677 1.1377213 -0.66469944 3.748774 0.75107574 -2.5136435 2.1967943 -1.4479401 -2.4638302 1.2195649 -4.1931105 -2.7575479 -2.0971115 -4.8967247 0.26082492 3.1731608 -1.5486779 1.5849084 -1.4352963 -0.8429652 3.7100801 0.76880145 -0.84593207 -1.0853505 -0.44145682 -0.79085964 0.012212075 1.6548909 0.44873255 1.6949798 -2.4622529 -1.2003016 -1.229158 0.3433766 -1.7431194 1.2178174 0.3603022 -1.7027243 3.37993 1.2777686 3.4256308 2.180107 -0.59886324 -4.3335195 -0.49194056 2.7387462 -4.961686 0.82612926 -3.2065446 -0.08918535 -1.312335 -4.377214 0.73986673 -4.067801 -0.47207576 0.014941253 0.9333477 0.99067795 1.9477417 1.4758613 -0.79742515 0.4784727 5.184964 6.040635 -3.1653595 3.2521267 2.4909408 0.2032409 -1.1376219 -3.1317425 -5.139929 -3.8717594 4.2647552 2.8987308 -2.9073873 2.7332773 0.5739207 3.4790976 -1.4982219 2.3191977 1.2098354 4.155051 -1.9550377 1.0041034 -1.5765872 0.17479166 0.9323393 0.6732694 2.4408648	3-(methylaminomethyl)indole is an aminoalkylindole that is indole carrying a methylaminomethyl substituent at postion 3. It has a role as a plant metabolite. It is an aminoalkylindole, a secondary amino compound and an indole alkaloid.
90659810	3.8099327 10.343166 6.1514 -14.910641 5.8534594 -17.258247 -4.481277 11.171327 -6.1090975 7.07852 9.724879 -19.006819 -2.3927665 -4.3949313 -2.117967 -8.793956 -2.9381044 6.942328 -26.48345 2.3663158 -14.154588 -13.841854 -3.9319477 -28.171486 -8.113273 17.561699 2.3129323 15.927862 -10.609589 -12.811387 3.6726007 -10.254295 -0.28414017 15.029507 19.009974 11.732435 -13.132747 31.451588 -4.397971 14.800191 -10.063093 -18.224976 -1.8674085 -2.9424767 -20.167833 -0.74350643 -6.196395 9.91608 -1.4834578 22.422764 16.051508 6.765092 15.025736 10.49518 15.982536 -13.869656 3.2971237 1.6559323 0.54273194 -6.532766 -2.8380153 -24.698458 4.406128 26.197792 10.553514 0.628842 -0.49993414 -1.4342933 3.992347 -6.7236485 -1.2799712 -2.4063609 -11.583217 14.00745 -4.323543 -1.5851545 -7.176583 15.169471 0.6407691 3.3314993 -17.623405 -7.2701945 -0.5229799 14.913655 6.83429 -2.0454617 12.039388 7.6068783 26.640945 -12.539735 5.2441316 12.399878 10.224313 -1.762113 2.6424537 -3.4116058 5.582263 1.6568755 10.031928 15.214004 14.217457 10.429264 -14.798056 -1.3869805 -12.283657 11.456847 2.965509 6.1073446 7.4776587 19.426243 -12.309476 13.694638 -12.861019 -4.343139 9.646743 -7.1194286 -5.1479874 9.78993 16.249128 21.853004 26.229366 10.005897 -20.579388 -2.6095805 9.326595 -34.861084 19.022467 24.008385 -2.1262755 14.608184 22.1701 -11.445964 -11.378613 14.6539955 21.522253 -3.9486542 11.124474 4.269367 31.871922 1.8929888 -17.061161 2.4670005 3.850196 11.39288 30.822908 -31.497284 -13.528998 27.480034 -21.071629 4.0078006 11.256313 1.2400467 -15.55726 8.0218115 -11.746381 9.933859 18.926062 24.07827 36.00684 -2.7437236 -25.69439 4.159563 -15.075605 -15.639415 17.805979 2.5349662 23.385408 20.106522 -11.8912945 14.917699 10.9053955 22.073029 -0.123148866 -0.8450768 -6.540125 -1.2344121 32.19655 15.837482 -27.49488 -28.457434 -1.9998479 3.6933577 -13.184391 4.227829 15.473171 7.9089656 -1.20613 -2.6167545 12.314485 18.221632 7.6497197 26.48038 -6.6145077 0.94982827 -1.1382887 5.9553494 0.74643445 15.0741825 11.49615 3.2196481 -12.9598 -2.4638908 9.254477 12.150469 5.471917 -17.206337 -0.30529746 1.6489803 -0.68069 4.2924953 -6.6880207 -3.5368505 7.286059 -19.46309 -2.4541678 2.9682512 -16.324133 -2.467922 18.820107 -10.817378 -7.6662407 10.378759 -9.523022 12.531423 -36.631165 0.070073515 -13.986849 1.1474994 -11.97877 17.51449 -1.0235322 3.7751055 -11.076582 -7.643211 0.6225499 0.6661273 26.449526 2.2924013 -13.734783 1.2210137 -2.9806411 -8.613955 6.5722423 -5.9602866 11.9788685 8.718914 5.6212044 -9.3017235 -8.643674 14.402161 12.796128 -0.63756454 -4.5328765 7.502309 5.6697283 -2.921225 11.60308 -21.110357 -16.888742 -6.9132776 0.3339172 -13.635489 0.1600773 -8.575777 12.217421 -2.8900166 4.293639 -11.625086 19.536821 -7.405972 -10.435454 -7.4766207 1.7906631 4.555802 8.297834 27.839087 -9.338903 -11.443813 17.523186 -5.48711 -9.292593 -4.0985436 -4.7454114 -4.974043 22.529034 4.761418 0.16466829 -1.9679395 17.935375 12.6766815 18.488998 2.7383509 19.788786 -1.0711975 8.7152405 -20.776628 10.421691 -2.4331188 12.371931 12.174908	Beta-D-glucosyl-(1<->1')-N-tetracosanoylsphinganine is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
21145099	3.0789897 3.2245765 -0.7257006 -1.799448 -2.4290383 -3.621285 -1.3647329 0.42317843 0.80799484 2.381884 1.006027 -0.56854916 -0.7178816 2.6957912 -1.2235785 -0.7306377 3.2234325 -0.16447088 -2.9122925 3.3579204 -3.2786407 -3.6569762 -3.3156302 -2.1094582 -2.4791875 0.120711714 1.2507412 4.740453 -0.34750137 -1.2663553 -0.5564489 -0.06493595 0.57101804 2.7554195 4.426564 0.35978407 -0.07607319 1.7225413 -1.0602822 1.7087157 -2.7278523 1.0056384 3.8243027 0.8254685 -0.5180086 -0.20359756 1.4970531 -0.86220574 -1.8357536 1.6088442 3.667183 -0.97092193 1.6885592 0.778049 1.0052907 2.0510964 0.6772251 0.56511337 -1.3519957 0.2934396 1.46299 -0.9708978 -1.3507186 1.975889 -1.5065907 0.23924965 0.72495514 2.0368629 0.86645895 -1.3376974 0.12998909 2.7477205 -1.4136479 -1.5964687 0.16869648 -3.182507 -2.6237001 3.2493875 1.4925263 1.3681157 -2.3002467 -3.4888964 -0.27201647 1.6496392 1.6828825 -2.5618052 0.665087 -0.49338174 3.3557827 -2.4829912 0.59552336 -0.3986991 -1.8463234 1.8515284 -2.4575446 1.1799924 -0.30433884 -0.535442 -1.6156262 -1.1244946 1.2762033 -3.7137752 -4.044659 -0.93916464 2.9184492 0.43067363 -2.9334564 -2.1942346 -2.0224555 2.5668206 -2.6146383 -0.2454934 1.895067 0.27049646 3.695715 -2.896038 0.4346405 -0.02786395 2.8363125 2.1190677 1.9308351 -0.5734284 -2.3754003 -2.1979358 2.30507 -3.9223447 4.5816407 2.0696075 -1.6711838 2.1341355 2.3027372 1.0089351 -4.560536 1.8321729 5.3407054 1.695755 3.5780857 1.2808396 3.427511 3.7203944 -0.6370054 -0.61948985 -0.43265587 2.9335456 1.9555166 -1.1331452 -1.7240603 3.5736609 -1.011652 0.51966155 0.30396053 0.329005 -2.4649892 -0.28153783 0.94565403 -1.0812775 3.838558 0.824237 1.8472797 -1.8679168 -4.6737127 0.9600468 -2.7269056 -1.4578538 -2.3979993 -3.9241078 4.8655596 1.0460247 -2.1805367 -0.77433836 -1.0488331 1.1825755 1.6964875 -0.15131752 -0.6047906 -0.8377582 0.34497824 3.1896305 0.55579084 1.5684862 0.96755445 1.1017659 -3.2017813 0.4385872 0.55033064 -1.8030508 -0.4340505 -0.1623671 0.8415874 1.1747903 3.100228 3.2654579 2.2967684 -0.5471953 -1.871964 1.8050543 2.5166295 0.39648783 -0.05558473 1.0154896 -0.009968162 -1.2033865 1.8605974 3.6618319 1.2837 2.3769364 1.2984204 0.32733634 0.67909306 3.2746296 0.7711642 0.05193988 -0.72966635 -0.33395752 1.6369469 1.1705422 -0.94707173 -2.7594688 -1.0288098 0.029252933 1.5758455 -1.3136544 -1.4134386 1.375783 -0.4631626 -2.7958639 -0.5388039 -0.25037083 -1.6166543 -0.33022642 -0.58020335 0.050746918 1.9113446 -0.13525155 0.44044423 0.94537956 1.4690585 0.07590601 0.26194036 -1.6374148 -0.872004 -2.4494824 -2.8812423 0.063458115 -0.40203527 -1.0337261 0.6042628 2.3640172 -0.75339 -2.1839783 2.4343476 0.9065225 -0.8493336 1.5026661 -0.12787339 2.2478688 3.549605 -3.3296547 0.42556837 -0.12233039 -1.9210765 -0.9673002 -1.3208199 -0.19951384 -3.1905706 -1.1935253 0.5940824 -0.44701543 2.4662964 0.41991657 -0.6336666 0.67247486 0.71590585 3.0105429 2.7909753 -0.38810885 0.500897 -2.2730088 -1.7784097 -2.0696049 -3.8307347 -1.7234849 -0.77897596 -0.083902955 0.6563928 -3.893313 -2.6993206 -1.1259681 3.4817526 1.2134 1.5410732 -1.4921938 4.8460574 -0.14598973 -0.9759231 -4.9917326 0.83375776 -1.7796931 1.7341785 2.8869083	(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate is conjugate base of (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid.
9547099	4.5962873 11.5333605 1.7909588 -7.526548 1.4858751 -10.001724 -3.1096466 8.107518 -4.159417 5.2466846 9.366026 -9.466828 2.1795871 -2.325841 -1.7578182 -4.68068 0.7452421 6.296785 -16.1414 3.4077399 -7.7477136 -6.455936 -2.2399063 -13.833029 -6.662677 6.91116 0.5195977 10.641738 -7.9764943 -9.047806 0.65781116 -5.023028 -1.7381333 8.550039 11.459195 7.84944 -3.764005 15.725871 -1.9868474 6.6875086 -3.599183 -5.9373116 -3.4274955 -5.8062034 -13.439138 1.8903843 -1.1941435 4.3074126 -2.3052514 7.1001024 11.053771 4.732741 6.6680255 7.1828594 7.719966 -7.7667103 1.0876081 -0.50196624 -1.8820826 -6.6111617 -1.2470264 -13.519025 5.0188684 17.32466 2.73663 2.0506651 2.9110315 -2.097233 6.638398 -0.6311557 1.7226683 1.6462175 -9.381142 6.2609186 -3.4638822 1.9835216 -5.6700387 8.8534355 3.0556874 5.4139385 -8.529239 -2.736821 0.8969733 8.402156 2.1493979 -2.2041254 5.30513 6.5553675 15.767979 -7.858886 1.0635345 4.709459 7.1390676 -0.7070435 -1.7162849 0.69462013 5.092606 -2.3567111 6.2938995 6.7572675 8.710935 5.8756027 -7.41901 -2.9601886 -9.947117 2.6420822 1.2034601 0.52918404 3.4443243 10.475685 -5.814838 1.543964 -12.095202 -1.7484007 2.8185368 0.43424672 -4.153584 4.8297644 8.406445 10.195853 13.417952 3.480519 -10.476335 -0.89956146 6.613334 -18.310902 12.550228 15.816195 -0.9765853 9.701754 14.01709 -5.386239 -7.212726 7.189157 13.247564 -3.1949735 4.208921 3.700237 19.088612 2.3070855 -6.473999 0.022442453 -0.53828526 6.8431354 17.055525 -20.316109 -5.1883216 15.952671 -12.142941 2.4816382 5.444061 0.27911842 -12.396572 3.2331028 -4.888895 6.2945647 10.119457 15.49524 18.922218 -3.4521801 -14.530661 2.9067862 -8.545338 -8.502494 9.464868 -2.4287634 12.887469 10.555613 -8.0901165 7.493452 5.989795 11.586381 1.3964021 -0.036379114 -3.6866221 -1.3492653 20.910488 7.3972178 -11.387948 -13.907306 1.4905642 0.57065123 -8.204572 1.1703459 10.439098 6.4772263 -1.2466158 -0.32881302 6.8384857 8.322388 4.2839875 16.666862 0.019118488 -3.2155514 -0.37673098 3.418373 3.949131 6.7520747 3.1641326 0.6424427 -10.44831 -1.5579082 5.3847733 5.5535436 3.802082 -5.912171 1.4842 -0.6484654 2.7728033 3.5809355 -2.921374 -0.2571839 4.4378757 -8.799944 0.41313738 0.059201613 -6.7011576 -1.3223728 14.781351 -3.831951 -5.6358695 7.0982294 -6.994869 7.712321 -22.828814 1.0437984 -8.685293 1.9926581 -7.2957687 7.9174447 2.5228834 6.309114 -6.4940767 -6.9347825 1.7168984 0.18894315 15.03423 -1.5556295 -7.204354 -3.161542 -0.011819303 -1.7252173 3.9122233 -4.310646 6.0651016 1.8170651 -0.5434395 -3.2271702 -3.4399965 9.7072315 8.694945 0.76473904 -0.86080575 1.9794786 1.2105091 -2.4530718 8.263948 -12.33731 -6.5348134 -2.8090227 2.6986556 -7.9547877 -0.7762353 -5.703397 8.247685 -0.9682532 3.9341881 -5.525984 9.480463 -6.384763 -5.3383665 -1.6457942 2.8989189 0.28417307 6.1424847 15.5161915 -4.919419 -8.323301 7.607453 -3.4701734 -4.8691845 -1.7915497 -4.793098 -1.4270949 12.36283 1.6263266 2.9692469 -2.843698 8.747675 4.884599 11.569865 -0.644517 9.671389 -3.6139324 4.726032 -8.461188 2.4292507 1.0678285 5.8508167 7.2944274	1-O-oleoyl-sn-glycero-3-phosphoserine is a 1-acyl-sn-glycerophosphoserine compound having an oleoyl substituent at the 1-hydroxy position. It derives from a glycerol. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phosphoserine(1-).
36982	-2.267534 4.4141707 -2.586847 -2.2429767 2.386 -4.83093 -7.6667733 1.3668013 -3.8113322 -0.5474387 4.010467 -3.2911894 0.32579178 4.1159544 2.059169 -0.22321053 0.7785043 1.0370995 -7.400335 3.358 -4.2437153 -0.85164064 1.4046766 -4.5797734 1.4886596 -0.654752 -2.407693 4.516903 -0.35113502 -3.04843 -2.3892922 -1.4466754 4.30049 2.524081 -1.1701932 4.8592205 2.4847758 0.25676513 0.56007946 -0.8122939 -2.6979048 0.3987038 2.8381326 -4.1672244 -1.9640282 -3.0635746 6.66468 -4.959916 -1.3817755 1.7511069 4.694515 1.0723969 4.2535396 1.9385874 -1.579219 1.151193 -3.9251184 -4.3471923 -5.1032343 0.5503256 -0.62171215 1.6371362 -0.33144268 1.7310401 -0.99448466 2.8636453 -0.7879615 1.464906 -2.601236 3.3461928 0.82293797 4.1073375 0.7434817 -0.1866173 -1.0770842 -0.82812464 -1.0747652 4.424206 5.812775 5.803868 3.0433986 -2.5777237 1.2410719 -1.542871 -2.2459965 -1.1827106 0.9814353 -1.2504374 6.1291256 -0.7331404 -0.6307908 -6.7646093 -0.028738422 1.5901449 1.0255543 1.7738008 -2.6575913 0.9635224 -6.465871 0.45340782 -1.4698997 -2.0808625 -4.225517 -2.447173 3.2442358 1.1946208 -0.2987755 -2.6401737 1.2873286 1.0142285 -1.6071906 -5.3365335 -2.8863318 -3.2738059 4.139217 -3.0649738 3.7014883 1.7627295 -0.98322093 3.0160935 0.60853326 -3.1556084 -3.6557229 -0.88047534 5.483007 -2.817957 1.8432078 3.1216319 0.8192293 -0.36083663 3.4015362 -0.464892 -5.811612 2.6186929 4.413132 3.5315819 -2.3778424 -4.017457 -0.0903761 2.4343023 0.15316793 0.2423576 0.1907354 1.2189002 6.488759 -6.156724 -1.8537025 1.454307 -5.0035567 0.6108445 7.597084 -4.877155 -7.3514876 1.339344 -0.07447611 -0.31022593 3.1103168 -1.3998907 -2.1219854 -5.6622496 1.0378145 -1.3192273 -3.9298296 -1.3956771 3.5655723 -2.3398623 9.171592 2.8418145 -2.5189848 -2.3493767 -1.50685 -1.4483898 5.5965815 -1.8883934 3.776 -4.345621 2.8465867 -3.2972777 -4.6845365 0.14195883 6.1272445 0.7432217 -4.128005 -2.0943255 3.7433946 1.458039 -6.72209 2.5719564 -2.4620438 -0.80651385 7.0535913 -1.6469396 -0.79795825 -2.2595596 -5.086726 -2.7252278 2.968617 -1.9563982 -1.6084384 -1.3626968 2.623604 -8.808214 2.1009476 0.91476345 1.7582735 1.4705282 -0.97752076 -1.8013355 5.2696023 0.59941506 -3.0183542 7.231282 2.7251506 1.6726979 4.5377254 0.77130294 -2.6074584 1.091267 -1.7931887 -2.3776865 3.5307276 -8.460573 -4.813774 -3.046145 -3.9971952 1.0997462 5.3994474 -5.214344 2.477854 -3.0063937 2.863755 7.3016686 3.3389585 -0.8525458 -2.3524983 -0.1233585 -1.3837737 0.5620381 -0.21370386 1.4886401 -0.7820146 -5.4415464 -2.2063951 2.5433588 -2.5878882 -2.785444 4.541344 0.09271642 -4.7993016 1.303938 0.5570677 4.413714 3.5203342 -2.682358 -3.609381 -1.3721818 3.6089327 -1.2414517 0.7574298 -5.514297 -1.1760613 -0.106359616 -4.5633173 3.9200962 -5.8201385 -2.509583 -2.2850654 0.7061908 0.21607748 3.9908304 2.2601323 -2.455019 0.7322968 6.584615 8.563085 -4.723631 2.6328208 5.4282894 -1.3942184 -0.20247285 -6.518772 -6.715769 -3.3560333 6.1464205 0.56193733 0.008090317 4.0094066 -1.4720397 2.8852947 -1.2091496 0.43496263 3.2620249 2.9745743 -3.5728629 3.628601 -0.6592102 1.7770804 2.5962162 -0.35974085 2.8305066	2,4'-dichlorobiphenyl is a dichlorobiphenyl that is chlorobenzene in which the hydrogen at position 2 has been replaced by a 4-chlorophenyl group. It is a dichlorobiphenyl and a member of monochlorobenzenes.
12131	3.2393422 7.4352217 2.968507 -6.689107 0.17347845 -5.8895197 -5.265347 4.9619308 -4.8553367 3.4163988 7.459202 -6.5120797 2.6449769 -4.130308 -2.6313074 -4.86884 1.6906466 4.756999 -9.873947 -0.24892026 -5.0530005 -2.8770034 2.1972985 -9.752448 -2.5297258 3.0521288 0.28150526 7.848809 -6.4950967 -7.963619 0.53947663 -6.2364416 -3.1046674 6.128257 6.2939816 4.5583887 -3.2618 11.615456 0.31542033 7.412473 -3.6141064 -4.4973564 -0.7653692 -5.8899612 -10.019491 -0.6037385 -1.7573032 4.5563526 -0.88019955 6.8976073 8.100991 3.6584785 4.728582 5.7863917 4.918564 -4.6988792 2.8877115 -2.654295 -2.0580995 -2.3002796 -2.0932887 -10.074725 2.0549204 12.053033 3.068036 2.1048324 1.9264259 -2.3589883 6.8989167 0.83143103 -0.20164804 0.865862 -7.5782123 4.781955 -3.2968812 -0.45355016 -4.5298758 6.5045915 1.8080372 3.3528273 -5.838663 -2.1025739 -1.0255294 6.897049 3.040684 -0.3529447 3.315813 5.513098 12.156213 -6.653092 2.755224 5.050355 3.912951 1.1483805 0.22045991 0.36495897 5.0258827 -1.2143385 6.60985 3.6939788 4.788559 2.3130684 -4.6750517 -1.5291675 -10.080914 3.305445 1.5217865 -2.3506303 0.017680094 9.458581 -3.410038 1.3589481 -8.870389 -1.5454935 0.036400657 2.2548604 -2.1369069 4.426867 5.726598 5.8739305 9.83663 1.2449393 -4.520362 -2.648209 4.2559476 -13.962001 9.265095 11.128013 3.2534394 8.1597 10.930274 -4.1874833 -5.9703546 6.954285 8.842722 0.18365782 1.8263918 4.3168254 14.00044 3.427938 -6.075602 -0.11167328 -2.6295602 3.962575 11.159089 -15.538326 -3.4086187 9.335666 -7.2184887 2.9626637 2.4577484 1.7792337 -8.16836 2.147218 -3.7339747 2.5886068 7.610106 10.802679 15.970988 -3.2802136 -13.689923 1.5568467 -5.761782 -7.842074 6.3626122 -1.6076542 9.141296 8.710205 -8.344143 7.476659 6.5750165 9.942265 -1.7178302 3.2075725 -2.9247513 -0.5784269 14.262409 7.2083473 -10.704276 -11.993762 2.5976167 0.75055194 -6.093905 3.157747 6.7649508 3.7720695 -2.8694441 2.9782841 3.6743124 7.201075 2.1486287 13.705817 0.25034148 -0.22136106 0.107914984 -1.6543797 4.311429 7.389591 3.1456633 1.9730828 -7.4170794 -1.4056649 2.9744587 5.9384484 0.7695194 -3.782659 1.6943285 1.8578442 0.33289868 4.3967953 -5.1893697 -1.554064 5.0912824 -7.916377 0.81249654 1.3265231 -6.051485 -4.04572 10.141432 -1.0734696 -3.0979123 7.1496773 -7.4427824 6.7816973 -17.581572 3.1801891 -4.5273747 2.8589146 -6.7655854 3.8602102 3.7070894 3.0702012 -5.4214983 -8.663257 2.855211 3.2277684 13.148613 -0.7622441 -5.8583264 -0.63099957 0.21885769 0.22716163 3.7670307 -2.1159813 3.0236516 -0.057085283 2.874378 -0.74612176 -3.547868 6.0752387 6.5445237 -0.35312748 -2.4268978 -1.5445203 2.4821472 -2.763914 6.901047 -5.911262 -4.4325542 -3.6856813 4.1009 -6.247236 -0.5917001 -5.404302 7.014707 0.44113392 -1.1771392 -4.2431636 7.2129045 -4.132612 -3.4459608 -3.6760602 4.2898207 3.8360736 3.6897638 10.493885 -4.183025 -5.0403833 6.5866637 -1.8350053 -5.049895 0.07490175 -2.5462914 -0.6584722 8.977599 4.899549 3.2001648 -5.769183 6.097705 3.65511 10.839941 3.079952 9.354934 -2.3435075 4.734865 -9.131928 3.4141848 -0.775849 3.6379027 6.0914793	Tricaproin is a triglyceride obtained by condensation of each of the three hydroxy groups of glycerol with hexanoic (caproic) acid. It has a role as an insect repellent. It is a triglyceride and a hexanoate ester.
53478821	8.470804 14.3348055 5.582469 -14.62261 5.217524 -12.443392 -8.791949 10.381281 -13.857021 11.713696 21.334507 -15.990529 7.2443523 0.36380982 -0.19794169 -10.614579 1.6734459 14.672272 -26.629862 1.3977901 -8.163054 -8.113902 0.2281145 -24.583048 -11.576823 15.896703 0.36777818 25.316029 -13.780348 -15.741235 0.6536637 -12.747798 -6.1220803 11.578617 23.436253 15.607874 -7.179536 31.710733 -3.0019662 14.0170555 -3.2638435 -19.807587 -5.2725835 -8.037167 -24.358797 4.023877 -0.29178113 4.8253064 -3.4108489 9.504784 20.585653 7.7715483 17.260748 10.509708 12.633352 -18.11339 0.47364533 -2.1674147 -1.868609 -10.538662 -1.399148 -24.254246 2.169484 28.970016 10.866618 3.9131699 1.9515572 -4.442467 13.111185 -12.204002 2.3670454 -2.0074189 -12.853377 12.209259 -3.198758 6.0311327 -9.640338 16.509392 6.923855 7.1928897 -13.089747 -1.1240212 1.8659358 17.847027 3.3832474 -0.7085711 7.542411 6.9731436 28.965923 -15.971579 3.25041 11.743785 18.28953 -5.602898 -4.3703456 -1.1589891 7.294462 -0.42320383 12.916643 14.833722 12.90429 9.302546 -10.719217 -1.830854 -23.970959 10.971758 3.15572 -2.9454453 11.63652 23.472523 -13.524877 7.3980904 -24.726475 -6.0255537 4.521706 7.262123 -10.120869 10.879454 14.931795 20.391197 31.59128 4.107986 -8.91174 0.66716945 14.277096 -45.6809 23.093296 31.597584 -1.2238026 22.76069 25.827238 -18.10117 -11.100588 9.752261 18.891537 -4.8305993 11.086046 5.069151 31.628368 5.415746 -13.439321 2.7817822 2.2202735 10.181555 26.906416 -36.45636 -7.6624937 27.804668 -21.728952 0.8584622 5.9002733 -0.6166668 -23.06437 5.0862613 -10.666486 9.728357 8.588214 25.504244 37.389698 -5.079858 -24.752523 11.356839 -12.652472 -16.44336 21.552834 0.34814116 10.923952 24.922127 -12.1940365 17.729382 12.365028 22.722761 -1.8631256 5.749291 -4.196211 -0.07762079 35.535908 9.803259 -22.79693 -24.166582 2.4673002 5.951873 -11.645891 -2.8446329 17.20783 9.373085 -8.369495 1.7146857 10.319721 17.947197 7.5264673 32.502518 -2.5942116 -3.996857 1.5073094 4.9141045 7.039219 14.518496 10.643499 5.752993 -13.902203 -0.92056996 7.7225814 5.153864 8.90484 -12.456969 1.9173644 -3.6754227 4.5394063 2.0545075 -12.109802 -0.25018233 11.650765 -21.464222 0.20950551 -3.1237679 -7.8575745 -5.025013 23.322756 -8.126442 -8.943264 17.937294 -14.341814 9.3875675 -40.94196 4.6264734 -15.508476 -1.5641462 -10.942052 14.103071 8.361467 7.737172 -9.269886 -14.326056 6.067451 1.6830926 28.326874 -3.7838774 -15.247986 -4.498768 -3.3574529 -3.6705968 7.8224297 -8.248088 6.260555 8.684898 1.311736 -2.175098 -7.3980937 22.286522 14.110497 2.0724466 -0.3854084 2.7055616 6.1124687 -7.489936 16.595545 -15.505356 -16.782084 -11.886634 8.753506 -12.9837885 -3.748539 -12.279444 16.351233 0.8584489 5.681097 -13.051148 18.302912 -8.043612 -13.098171 -5.988134 5.7044396 4.7726154 3.5053217 30.09907 -6.589694 -9.090092 17.684103 -10.771276 -10.309889 1.3101385 -11.116724 -1.8665924 19.368555 12.684203 6.5136256 -9.052715 14.173634 13.062632 18.561594 7.2630467 14.062051 -3.824032 13.37342 -12.590002 6.0244465 4.7107043 7.2203817 11.062067	1-[(6Z,9Z,12Z)-octadecatrienoyl]-2-[(15Z)-tetracosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:4 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z)-octadecatrienoyl and (15Z)-tetracosenoyl respectively. It derives from a gamma-linolenic acid and a (15Z)-tetracosenoic acid.
439520	6.276415 6.0638204 -1.5137055 -3.5712073 -4.369954 -9.107943 -3.9692574 1.361268 2.8286746 9.053643 4.790331 -8.09891 -2.9228263 9.619982 1.466887 1.7353275 10.906083 -3.911798 -12.757414 6.8150163 -7.5850077 -10.841213 -8.160899 -3.3054044 -9.996624 4.0742908 3.534894 15.417583 -0.86836153 -7.70214 0.6743328 2.021824 -1.0223505 8.870935 12.973569 -0.0018350929 -2.915399 6.3076897 -5.829342 1.1648 -8.197214 1.075399 9.417461 -0.48232692 -4.7699456 -2.0562167 2.6064117 0.86895037 -1.545002 8.432167 5.545822 -4.6103396 7.4997416 -1.4792477 5.254187 5.198626 -0.28352717 7.1859565 -1.5813901 -1.6320817 7.374677 -8.78229 -1.3769531 12.828179 -5.5009246 -3.6155324 3.4853652 6.3055806 2.2888215 -6.5720153 -4.700843 5.1808276 -8.828966 1.5509603 3.5985405 -6.511266 -6.112567 8.565546 3.6309946 4.081225 -4.3808746 -3.0697498 -1.9896281 9.012218 2.5138433 -8.508123 6.4697566 -3.196207 12.544177 -5.034218 4.6071777 -0.9429222 -2.3064866 2.307188 -3.28035 4.838824 0.7007139 1.0735208 -4.0624166 -3.955092 2.8137813 -7.0018196 -10.577339 -0.3250345 7.6358066 5.342517 -9.503217 -5.621198 -5.990795 9.366266 -10.124118 2.476433 6.6355643 -1.0409826 7.857879 -8.034723 -0.6027252 2.07697 7.356133 8.456932 5.0591197 3.061742 -6.645284 -2.314667 6.694751 -12.722377 11.651254 5.9202313 -7.97928 8.023642 4.345911 2.970577 -10.839935 4.120859 10.59471 1.2184442 6.595474 3.42808 10.966528 8.519557 -7.4720182 1.6304371 1.8307992 4.765235 4.653311 -4.9365363 -8.8180685 7.9645057 -7.265976 1.4267888 -0.7884187 -1.5517559 -9.117083 1.9067899 4.1854486 -2.0593057 10.150575 6.6236687 9.832505 -3.8815525 -11.905597 0.89927936 -7.615607 -4.5198784 -11.741117 -3.0919392 13.35279 4.536495 -8.594108 -3.1830332 -0.27745524 5.6069493 2.4059644 2.7862923 -3.4414594 -2.988459 4.203167 12.220559 -3.4573932 1.2301658 -2.849029 5.0755677 -8.166703 1.6601117 5.530956 0.79285496 -0.60529053 -3.5210009 4.0526376 4.800537 8.89386 8.520502 4.615269 -6.7026634 2.528392 4.941098 6.7941103 2.4299273 3.6318014 4.783277 3.7772553 2.463512 6.766858 8.498032 5.2259474 3.6687403 3.47646 -0.7964403 2.9667742 7.047649 2.1908607 -1.1909931 -7.6810026 -6.548096 1.0523076 3.9574518 0.5615747 -3.7870414 0.5777681 -2.1725688 2.8271391 -6.6735916 -4.169986 3.378042 -1.7302988 -8.543888 -7.411686 2.6857579 -0.5497517 6.5119276 2.5264726 -1.055476 2.303554 1.3021927 1.0331467 3.6624167 7.421071 0.9449178 -2.4395108 -8.688021 -6.9879007 -1.1263239 -4.365504 3.112575 -3.027512 -0.8393095 -1.9136142 3.4715374 -3.0632284 -6.6683273 5.415623 1.1167549 -5.0969963 4.062855 1.5751548 8.496627 6.210165 -6.008616 -2.0485024 4.0031557 -6.076604 -0.05577536 -3.4830956 1.1760722 -3.5466316 -3.0826051 3.177549 -3.5094485 6.478712 -1.9206114 -2.5216994 -1.7479193 -1.9523437 4.519206 10.672145 2.2358792 -1.4184408 -4.1513643 -2.0904293 -5.9008904 -7.0550036 -3.4764714 3.231692 -0.38472492 1.7946935 -9.865592 -12.022106 -3.4590185 11.003839 3.6204994 3.006925 -4.1170115 15.738909 -0.4133412 -4.7013936 -14.430019 2.1783419 -2.7334125 4.6345496 5.655865	Bile salt is a sodium salt of the conjugate of any bile acid with either glycine or taurine. It is a cholanoid and an organic sodium salt.
46878551	0.6546114 20.081636 3.9905632 -39.706768 -11.527281 -40.069023 -4.2855344 20.476702 -3.1356142 24.633867 29.118502 -25.502584 10.295171 3.5556486 8.5723915 -30.542797 9.163766 -6.4285946 -57.93012 0.7369708 -22.295567 -37.64377 -28.271965 -40.480003 -24.919876 3.4896238 20.282976 53.9751 -19.22211 -34.387856 -1.6894863 -14.918902 6.8503366 25.2487 46.210938 21.024235 -5.007638 31.279081 1.5370684 17.173857 0.74570704 -8.739054 -6.3516574 -21.858418 -40.512177 7.632092 2.2411728 14.906871 -10.429991 38.019722 42.685383 -9.420358 34.981606 32.97593 41.38356 -13.88111 -1.2502586 3.5265243 -11.2719345 -22.337976 17.862526 -28.30504 15.821306 39.054455 -24.29232 19.28621 22.872536 -3.5487778 26.444958 -7.776306 13.360448 25.627815 -55.421062 9.169164 -19.69049 -2.7976954 -45.12007 12.049805 11.56923 2.4749024 -40.673332 -15.8232765 -19.399212 20.551142 17.555737 -10.530577 13.315381 10.145578 35.164562 -5.751517 -7.608175 13.299631 21.422422 16.792877 -10.055259 -0.60050046 28.963446 1.0071907 5.5004373 -2.004513 24.375832 4.078023 -37.40751 -18.951296 -11.03889 6.4553285 -10.113319 -9.922214 15.57265 31.817999 -30.076616 0.95436573 -37.771187 0.8869582 10.9196205 -18.246662 -12.043661 19.482918 28.368196 45.344704 42.313774 4.0358467 1.6181452 5.5091515 19.814453 -72.09227 58.54549 50.290123 -13.882204 36.876354 34.306946 -0.5697715 -48.835094 44.275253 49.811172 -5.674808 0.7115548 3.0470624 83.58153 33.333965 -25.569067 -6.717236 1.1806786 34.658005 50.494057 -84.78727 -11.0436325 36.616623 -56.18118 4.5535655 -3.9778244 4.185336 -57.175167 22.693676 11.779064 -2.5936947 42.075623 47.322624 71.29546 -24.69189 -69.96955 12.465515 -24.425556 -36.37308 18.31144 -19.322182 43.226208 40.637077 -43.815796 10.911784 17.110378 48.62652 5.828496 9.971972 -20.097296 -19.763954 64.174324 51.61957 -30.960173 -42.35477 3.1450737 3.5785654 -33.521202 7.042773 29.667826 9.071902 -15.39189 0.7222833 11.578301 17.732214 19.946709 53.621056 16.443369 -11.972384 -3.9515026 8.45731 25.65965 8.696436 8.891515 12.654193 -17.427233 -6.571113 23.237041 39.33093 -0.07889879 -10.243166 15.855865 -1.4087188 15.661935 18.027557 -15.387859 1.0892162 -5.4977193 -29.303988 6.698591 6.876395 -8.370387 -3.6318002 35.74399 -5.36939 -2.127068 31.338423 -29.76264 24.7634 -51.91493 7.4990573 -21.53356 15.178291 -11.618393 22.915052 2.1194162 14.630417 -25.695002 -22.423222 16.147888 7.5265136 30.471184 -17.959583 -26.60306 -20.835943 4.4376693 14.792741 1.3515112 -21.052 9.768454 5.642648 -1.2366272 -5.560606 -20.050032 25.388294 24.513811 5.958593 -1.113348 14.154332 3.1569777 -0.65316504 26.074871 -34.61786 -7.1203475 -4.7078595 -3.6487823 -40.488106 -10.156565 -3.4847507 10.513323 16.378807 18.146233 21.888851 34.414852 -18.66528 -14.388942 -5.6431556 22.497578 15.583403 28.626896 28.648178 -2.5529306 -5.370729 12.959343 5.9689655 -33.036163 23.530584 -20.138838 0.47965276 39.11096 -10.3775015 -7.211021 -7.7154975 41.76692 18.071526 49.138702 2.893079 38.494247 -6.336826 0.31377923 -42.69071 -1.9810823 10.555896 24.355116 14.215457	Lipid II(3-) is the organophosphate oxoanion of overall charge -3 formed from lipid II [undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine] at pH 7.3. It is a conjugate base of a lipid II.
132282069	2.881749 3.8888087 2.4225917 -4.910223 -0.5926482 -8.11951 -2.1224704 2.881802 0.35476232 4.373186 4.441281 -4.1018505 -1.5873692 1.7720348 0.8707491 -1.5110112 2.7619436 1.1863093 -13.01627 3.7699475 -5.0838094 -8.6115465 -3.7885733 -9.183698 -5.9416323 5.060604 1.7254369 9.875991 -2.7388937 -4.816773 0.24251574 -3.5868468 0.09253758 5.7457933 11.677451 3.5011125 -3.2883847 10.687416 -2.0913954 3.5394912 -5.0246425 -3.7763205 0.69119775 -0.5266037 -4.725793 0.3559562 -0.8632204 1.5454677 -0.834666 8.178034 6.7472057 -0.39900225 6.239457 2.1219444 6.3472047 -2.8005238 -1.0903265 3.0040019 -0.62664354 -1.5329663 0.40893102 -6.0385838 -0.5813844 9.259193 1.4717706 -0.7084615 1.2245528 1.2068919 3.1953146 -6.2046475 1.2198032 1.1573813 -6.9658155 4.059917 -1.4420177 -2.0070157 -7.4557996 7.613519 1.475369 2.8690667 -8.342185 -3.985057 -0.37683427 4.5987587 3.1043372 -2.1706445 1.7376213 1.2487227 8.678444 -4.542147 0.5169383 3.4514127 3.7474523 -0.14586276 -1.9529479 -1.8686402 2.6710894 -1.0986458 2.332693 1.7424972 6.2489657 0.6769713 -6.132975 -1.6901866 -0.8022753 5.304623 -0.80721956 -1.6567574 2.2400458 7.285025 -5.433562 3.500565 -3.4859104 -1.5983735 6.8527565 -3.7862525 -2.647723 3.882231 6.9601026 7.070238 9.758436 1.5620956 -5.288942 -2.2399879 4.6126256 -16.10617 9.285765 7.941075 -5.211479 5.8815007 5.2890415 -4.2759542 -8.272479 7.3441486 9.949686 0.77881557 5.0994406 0.3939981 11.183272 5.6231303 -5.0183783 0.9298033 0.3202529 4.1695 11.121884 -10.393229 -5.894947 12.037766 -7.8613105 0.8275824 3.2175581 1.9790609 -5.9982553 1.0492175 -2.797399 3.5546548 7.993723 8.09802 13.214469 -3.058097 -12.31615 2.4210286 -4.79211 -3.9992797 4.907724 -0.87417084 10.354428 9.487732 -6.7176733 3.4386811 4.5673685 8.876241 0.73245704 0.333677 -2.0757089 -0.69400305 10.827273 6.447403 -6.0523343 -6.2356963 -1.0037229 1.0422438 -7.02655 0.7414581 3.7141948 0.5655028 -2.061635 -2.1733956 2.7711852 4.6327314 4.5024266 9.77989 0.04716912 0.56370395 0.036080047 4.2510424 2.6755347 3.3587966 4.104723 2.4031587 -3.6191132 0.24407241 4.5067143 6.64088 2.679038 -4.8880453 -0.049295954 -0.9196407 -0.041487865 2.109353 -1.7925167 -1.2470638 -0.1679625 -7.184157 0.122038245 1.5196496 -2.8942404 -2.7182024 4.1019216 -3.1464849 -1.5068451 3.6818829 -4.046978 5.107793 -11.042359 -1.190689 -5.8632665 0.6993369 -1.5174217 4.054473 0.9941882 2.0804114 -1.3175198 -1.8195657 -0.95943373 -0.27894592 9.7923975 -1.2172321 -6.780269 -3.1758618 -1.4553238 -2.4561107 0.10601583 -1.5320528 4.6020045 2.935093 1.3612983 -1.4830925 -2.6164727 2.7035072 5.4471903 0.9503099 -2.3194547 3.2805336 2.5112858 0.6233033 5.237698 -9.039414 -5.0909457 -2.0693188 -2.1214159 -4.467353 -1.0186905 -2.8629818 2.583814 -0.8512975 3.4346814 -2.551828 6.967513 -2.2110796 -3.3351958 -1.6113627 2.2901654 1.5613412 4.291144 9.690957 -1.2659115 -4.544787 3.905952 -1.0400306 -3.8017967 -1.0440857 -1.4102143 -1.4922682 5.4346323 -1.3188002 -1.4377272 -2.8976083 7.194945 4.5048127 4.5706363 -1.0599382 8.428736 -0.8739222 2.4760215 -8.088726 2.106354 -1.2184135 4.282818 4.6101604	Oscr#19(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#19, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#19.
70678642	0.98102045 3.3113647 -1.5233313 -0.6925255 -3.0745723 -4.4926934 -2.0047038 1.4480394 -1.4049215 3.7614937 3.3516247 -2.3292663 0.9534036 1.5820881 1.6133413 -2.7433474 1.2234842 0.5242103 -4.4405627 2.0811932 -2.740563 -5.409161 -2.3718255 -1.8411334 -1.0072906 0.50995445 0.7930192 4.135602 -0.035706513 -4.527895 -2.1474874 -3.2619612 1.7173655 2.5805879 2.4437249 2.3107867 0.35072553 1.9318496 1.1973423 2.4182086 -1.2990606 1.1679064 2.8987608 -2.0221822 -0.7789 0.056125544 1.3820082 -1.4600526 -2.519544 0.1544024 5.303159 -0.18939409 3.2209356 2.9287498 1.4396472 1.1761739 -0.9818886 -2.0432746 -0.30977172 -0.45954737 2.5981214 -0.7319113 -1.781881 0.066382535 -1.6569769 1.9089688 2.4849656 1.4649103 0.5297511 -0.69287366 1.935806 1.7941815 -3.0077019 -1.1312746 -1.0555894 -2.6118848 -2.9615276 1.8499061 1.7050823 2.6962743 -0.8548521 -3.749459 0.5505369 1.4724002 1.8100251 -2.5090184 -1.2414728 -0.30823946 2.2153127 -0.8081748 0.008269019 0.12019269 0.5855194 1.0551791 -1.8510008 1.1755034 1.0826874 -1.2212949 -3.6709206 -1.9316666 0.35381895 -3.0337203 -2.9855142 -2.151113 1.1610427 -0.49085623 -0.7875971 -2.475651 0.20094194 1.8343531 -1.5362214 -1.2957947 -2.6284564 0.101549655 2.1144185 0.88119733 0.98514557 -0.044310227 1.6479585 1.9881626 1.7446344 -2.1584074 -1.7942979 -1.4873973 2.3080993 -3.958983 3.9887564 3.2643359 -1.2778838 1.6893439 3.2031865 0.13139153 -4.2263737 1.1979305 3.3146443 2.3006124 1.246906 -0.9373803 2.5955763 2.3018484 1.1859385 -0.26871794 -0.29591513 3.5006404 4.4111834 -2.9795911 -1.4435312 1.5024843 0.15872727 -1.3380867 1.4789793 -2.3941004 -4.567823 -0.2546202 -0.25307867 -0.57129836 3.0514529 0.18531881 0.5870883 -1.26626 -2.7471437 1.7627399 -0.62250394 -1.9791591 2.4071574 -3.2829888 4.836403 2.691836 -4.6177225 -0.4403115 -0.48757362 2.1874053 2.4639869 0.1920547 1.5720607 -1.1353911 2.273066 1.1318562 0.43478277 0.24340492 2.428659 0.66211575 -4.6601896 -1.8590257 -0.022031039 -0.5435105 -6.1157885 2.5872657 0.37720624 0.49653155 3.331799 2.0366075 1.8203285 0.2143187 -2.0517612 0.79426706 5.12849 0.91513246 0.4603524 0.18741429 -3.0654533 -3.8154721 -0.01181291 3.086744 -0.0727776 0.13535386 1.8866678 -2.183003 2.2992187 0.8988612 -0.17543371 2.7007487 1.9278921 -1.7289498 3.8157191 -1.1303185 -2.5033612 -1.050263 0.6657367 -0.15735309 1.8852115 -0.86782545 -2.8901486 0.6970531 -3.3528836 -0.401954 1.4369067 -0.7183015 -0.050384335 -0.19234776 1.95691 4.2627687 1.5907114 -1.7680968 0.28424755 -0.6754587 0.710549 -1.4537776 -1.5117882 -3.2285554 0.045456648 -1.9337933 -3.6760695 0.21393196 -0.7712982 -2.4761426 1.1031886 1.4122502 -3.4839637 -1.4496627 3.1526966 2.6856596 0.031752124 1.6774614 -0.35132802 0.5711121 3.1352944 -0.6496242 -0.027290039 -3.2702136 0.18395016 -3.0320024 -1.9863517 -0.2942284 -3.1938386 -0.2746815 0.99527806 -0.6281543 1.3613735 -0.2889238 -0.08168554 0.42547202 1.3078877 3.7608511 2.1934018 -0.98258907 1.6770258 1.997847 -0.6015731 -1.0604613 -4.1481123 -0.40086997 -0.57024944 2.4217837 2.4288347 -1.168813 -1.0492127 1.4307048 1.6763077 1.6055862 1.8409486 0.5010424 2.4947193 -0.9829731 1.1997734 -1.7051241 2.6063387 -0.09922238 1.3152846 2.69946	2-oxo-3-(5-oxofuran-2-ylidene)propanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid.
139036277	-0.86354566 4.3319116 -3.2590127 -0.7472554 -2.5478964 -1.9956508 -3.9900627 0.7613296 0.4079284 0.9573372 2.8679514 -3.4652166 0.7694952 5.0392523 1.0948331 -0.9116116 1.031011 0.73710126 -5.683462 1.6477883 -2.02724 -3.163403 -1.3715073 -0.681551 -1.8902823 -0.1982004 -1.1938419 2.874 -0.2112603 -2.9871392 -1.9531609 -1.7618227 2.346645 3.4865599 1.432031 3.7149718 0.033328805 0.29741707 0.80819035 0.38872102 -0.25357345 -1.3040817 1.0390453 -2.7914832 -0.7537416 -0.7386959 1.8134654 -2.2184057 -1.4054804 0.0352522 3.179585 -0.6831346 2.2982352 2.6441994 0.27922946 1.0640917 -1.2607017 -3.2523854 -1.859997 -0.22121385 0.095256865 0.5338472 -2.0119693 0.0028983653 -1.0288137 0.7890031 1.8973944 3.9569075 -1.500912 1.0781955 1.427964 1.0976806 -0.9606525 -1.178614 -0.29559743 -1.4946748 -0.6890606 3.1059043 4.0323358 3.778731 0.69582033 -2.9881582 1.744 1.2300274 -0.3011034 -0.5067568 0.66167974 0.24199443 3.60826 -2.434796 -1.2044971 -0.7807952 0.8709612 -0.99105376 -1.7571133 3.0643163 1.0120047 -0.11087908 -2.0251172 -0.6099863 -0.2610508 -3.0164778 -4.3649216 -1.9252452 2.2371376 -0.8773346 1.3031906 -0.6859338 -0.5479959 1.1039114 -1.8509895 -1.8511503 -1.6314173 -2.1677613 1.9291044 0.75080687 0.19424494 -1.4849205 1.4018004 1.6439098 1.6045225 -2.703076 -3.8558621 -1.4696585 1.6415715 -1.8525704 3.1483405 1.5540396 0.19341913 0.910438 2.5510528 -0.57689905 -2.7660766 -0.40259597 5.0442405 1.8786303 2.1997268 -0.062184338 2.252312 3.3924658 0.4947131 -0.3296523 -1.9852543 1.6645496 2.1990645 -1.7349966 -2.283224 1.6896247 -1.10935 -1.2606831 2.423117 -0.60336804 -6.8704767 -0.60935575 -0.45849115 -1.0388457 3.9215596 0.0272834 -1.9196968 -2.1071177 0.95830303 2.0182488 -2.4356198 -0.5158872 2.2051146 -3.600069 3.9141445 1.0912519 -2.3058465 -1.4449282 -1.2448672 -0.9908269 2.836704 -2.2173836 1.36169 -1.7379086 1.2640351 -0.58578104 0.9969857 2.4373457 0.7116171 -0.34770447 -3.4155648 -2.5296094 0.23756996 -1.3130658 -4.010663 4.107973 0.44512743 -0.46617272 3.4261649 2.1500006 0.6174629 -0.49589643 -2.09044 0.03069584 2.6166701 -2.3537457 -0.5248371 -1.3774631 -0.21531591 -4.159657 0.5466965 1.8906063 -0.34338287 2.061431 0.5180757 -3.000182 2.8284652 0.76175696 -0.5176403 5.287208 3.5147665 1.3414023 3.1601453 -1.0250335 -1.1233206 0.96723366 -1.3531436 0.73907906 1.9134786 -5.5827065 -0.9585296 0.7701214 -2.9555504 -1.647186 4.324719 -4.3592834 0.7245715 -4.361231 1.1058571 2.7684004 2.9543822 -1.8987279 1.2387888 0.36441177 0.72817504 -0.6518557 1.515708 -0.37992328 -0.8083075 -3.6017408 -2.96535 1.0709379 -1.01064 -2.5910106 3.093494 1.3632481 -1.4766203 -1.38559 2.5990453 1.0577437 0.5160082 0.09627885 -1.2557344 -1.3212413 2.3559022 -0.43842253 1.0939707 -2.5332842 0.38783607 -1.8911433 -2.1908915 3.2737124 -2.72865 -0.14655462 0.3751596 0.26882043 -0.099897765 1.4702647 1.1396128 0.61225796 0.5858471 3.974226 3.2440045 -1.4629763 2.9840136 2.4718318 0.13189152 -2.3312283 -3.3701074 -2.6364453 -1.1157947 2.1288264 2.4488068 -1.2404412 -0.65790224 1.1348735 0.98030967 -0.50320166 0.2872981 2.0636387 2.3812215 -1.689575 1.9381639 -0.7403465 2.9247265 1.0849583 -0.53314495 1.2664447	6-chloro-2,5-dioxo-2,5-dihydropyridin-3-olate is an enolate anion resulting from the deprotonation of the hydroxy group of 6-chloro-3-hydroxypyridine-2,5-dione. The major species at pH 7.3. It is a conjugate base of a 6-chloro-3-hydroxypyridine-2,5-dione.
72551440	-4.2210364 5.5018253 0.68298554 -2.5446105 0.4528204 -16.870632 -4.795239 2.0588007 6.3132215 2.1474333 8.139647 -11.930505 -4.49926 16.91588 10.306588 -0.9613706 8.530753 -3.8045964 -23.405582 10.691616 -6.0358486 -12.069395 -3.3211727 -8.294315 -2.0018961 -0.009785965 -0.5720096 11.140161 -2.1518028 -4.07707 1.1212738 -0.5918579 6.744713 7.4859514 8.420119 4.314003 -2.1580634 6.437273 3.0226707 -2.5306816 -5.5284157 3.074404 -3.0689507 -7.769604 3.0282369 -2.7321343 8.259014 -2.1449232 2.9234564 16.386057 9.130479 -1.6381438 6.8027945 4.66255 4.425872 2.9102423 -8.092229 -0.9386751 -4.796977 -2.7118626 -2.2318528 -6.034293 -2.802721 3.6878285 -2.6445847 -1.861847 2.6143122 3.9755545 -2.1926632 1.9749804 4.226301 -0.62512225 -3.922491 3.62134 -2.717853 -7.5441527 -13.84786 16.920607 7.8892164 8.751371 -2.1469579 -8.748624 -2.0713055 0.60948926 3.5046341 -1.45858 2.2582166 -2.0745308 13.843011 -6.436843 -2.1731448 -7.9969525 -0.6663365 0.43914688 3.2478065 -1.2446134 5.7082005 1.908254 -4.459914 -0.6578487 3.1486597 -8.639069 -13.5405445 -2.2002268 9.676311 4.2959204 -0.027290571 -4.179587 3.7855208 -0.22405149 -8.193187 1.3468976 -0.9209906 -1.5008981 14.231293 -8.324046 -1.501498 -0.118143104 7.518034 10.906919 9.517357 1.838826 -10.773875 -4.407578 10.485912 -15.127361 11.582523 8.358406 -12.001926 5.2389803 2.2895708 3.3553965 -12.680016 6.5402427 20.27853 8.73207 0.42137814 -5.8719115 9.662133 14.38915 -7.7635636 -2.5951366 -0.7033857 7.2612805 20.164183 -9.518397 -4.9101524 6.6121593 -11.08505 1.8846145 13.616362 -1.9215136 -19.360424 4.4870076 -5.006055 6.838935 13.993643 5.0172544 7.9217935 -10.455122 -10.384543 1.39181 -5.0666947 -4.26776 13.709462 -4.70454 23.36268 8.039868 -5.649942 -4.5138745 3.8286922 7.199658 10.112218 -4.703873 0.71238774 0.010767385 9.351042 5.600128 -5.5579524 3.3769565 -0.686725 -1.547735 -13.581148 -4.009759 4.646044 -4.668687 -4.3073435 0.512952 0.6320335 0.73135185 7.9049153 0.46730417 2.1851475 3.7497475 -7.391063 2.6192493 4.3291917 -2.1312425 -1.35592 -1.760632 2.5856159 -8.706538 5.066589 8.403166 1.1587523 -0.87747145 -3.8351564 -1.5209944 4.5319877 5.5476117 -2.3070035 5.3952417 -3.601296 -1.7991129 2.2098072 4.417603 -2.1831176 6.059635 0.79412955 -7.390874 1.3255911 -9.589253 -5.8014145 2.058611 -7.0412354 -6.3465023 5.1024613 -2.3651335 4.7872314 -4.785424 4.4774847 10.502624 3.8218386 -1.6007552 -6.535402 -0.58695126 2.4071321 0.76737344 -6.162191 -5.2270675 -0.93073606 -8.059874 -5.8130927 -0.6868309 6.1035495 -0.4557449 4.4770966 -3.700557 -3.6861124 1.1609561 1.6760672 7.3744245 2.0625544 2.7179403 -0.92039776 2.945776 2.4629931 -13.094192 -0.6796116 -5.1054654 -4.2417226 -8.617656 -3.986468 5.4256015 -7.2315297 -1.564522 2.0640144 2.3747447 4.048618 5.1430187 5.5093656 -3.1449845 -0.36589283 11.925587 16.780876 4.6794133 4.9141126 2.4711423 5.8909283 0.80512744 -9.393611 -9.061157 -5.9750876 6.299383 10.474639 -9.394803 1.3938515 -2.232227 13.25633 3.7987862 1.5454037 -1.0011313 15.551583 -2.7398026 4.9675727 -10.238319 1.5659935 -4.0064707 6.0111732 6.2316265	Isorhamnetin 7-O-beta-L-glucopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 7 by a beta-L-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.
86289772	1.0021856 3.1518323 0.63220364 -3.193058 0.23569906 -6.907797 -0.8885205 2.4835923 1.712609 2.8507617 0.98040044 -3.9674315 -3.0710115 2.1402676 0.62228626 -0.7785732 2.629295 -0.14216565 -12.068458 3.7789166 -4.4080205 -7.9293623 -3.5035105 -7.0550175 -4.422155 3.8515706 0.50196093 6.7553177 -1.9559095 -4.1049747 0.5948817 -2.2510197 1.0246296 5.7286835 8.527976 3.0152216 -3.5167184 9.752665 -1.850494 2.7186334 -5.839592 -1.564841 0.8337952 -0.28134286 -4.953798 -0.65838134 -0.6749376 2.1702666 0.008197483 8.805283 4.5657215 -0.74750435 5.40642 1.7863487 5.922672 -1.6169561 -0.5874675 2.5852785 -0.34472576 -1.3401284 0.25133246 -6.165193 0.74408484 8.294387 0.16633767 -1.139024 1.039665 1.185029 1.8554122 -3.9496906 0.3708814 1.8595376 -5.797661 4.3058553 -0.20622742 -2.5765336 -6.078055 6.4539986 0.64641684 2.4297714 -7.1363873 -3.998959 -0.39084414 3.7631462 2.973395 -2.3313572 2.875402 1.5530035 7.6990595 -3.9852397 0.015287176 2.9824996 2.6695075 0.4109631 -0.83771276 -1.442981 2.5757778 -0.999722 2.3383832 0.66161925 4.9354835 0.7073953 -5.6836476 -1.7923337 0.37770432 4.5037417 -1.4191113 -0.7157901 0.8939446 6.4623203 -4.9177246 3.1775336 -1.5457239 -0.836725 5.380582 -3.9689548 -0.9179759 3.3930178 5.130028 5.714237 6.57575 2.588153 -6.8572154 -2.0645177 3.1922715 -12.687884 8.018468 5.8749866 -4.6452217 4.5461583 4.4187512 -2.1086144 -7.097041 6.582044 9.326926 1.0676491 3.9671602 1.3329844 10.440615 4.962157 -5.4089565 0.70757616 0.0024397466 3.6907568 10.438192 -8.203164 -5.9042463 10.514374 -7.7358694 2.0121 4.285006 1.5645258 -5.822244 1.5544083 -2.9941578 3.6290655 9.207787 7.7379227 11.970977 -2.6954246 -11.4104395 0.90970767 -5.3958044 -2.9827352 3.240444 -0.7730979 11.376802 7.477321 -6.0416055 2.6852677 4.8183503 6.969369 1.6042824 -0.2802228 -1.9620379 -0.6252285 10.463911 6.4436164 -6.0690856 -5.2846284 -1.4274516 0.38434148 -6.4435635 1.3549604 4.1548433 1.2822684 -1.3083723 -2.4129882 2.5060453 3.7132638 4.640356 7.7498336 0.11331425 0.15092304 -0.11159887 3.0531917 1.5513676 3.7610216 3.5517287 1.691944 -3.5836208 -0.05542829 3.8769631 6.8538666 2.1976073 -3.6956823 -0.47477648 -0.038611837 -0.6035046 3.072207 -0.12578325 -1.0375731 -1.3402119 -6.174238 0.034814537 2.4225929 -3.3560247 -1.5495473 4.024896 -3.039536 -1.941108 2.2348402 -3.0609362 5.11019 -9.157489 -2.131757 -5.3608074 1.9938712 -1.3105152 3.1936164 0.84248686 1.1380498 -1.5577672 -1.5398738 -1.3232058 1.0642552 8.90635 0.57247066 -6.045817 -2.4928017 -1.4666344 -1.7747353 0.02895403 -0.2959217 4.2647443 0.8254222 1.8803799 -2.3403692 -2.3469882 0.45209345 4.9174347 0.51928526 -2.6844947 2.7304895 2.2911654 1.328074 4.1694527 -7.9552813 -4.708833 -0.9929167 -2.7082322 -4.2963996 -0.5316005 -2.0146446 2.4418635 -1.6704503 2.6818752 -2.9242113 5.7166557 -1.9707043 -2.9378734 -0.6708913 2.3207974 0.6233639 5.292289 7.9526477 -2.5526342 -4.909192 2.7525644 -0.42327484 -2.7084854 -2.1531045 0.7665254 -1.392838 5.072915 -3.0765643 -1.9890821 -1.985445 7.189293 2.7558646 4.1348248 -2.4964228 8.989628 -0.8857473 1.9275972 -8.631715 1.9726633 -1.6939617 4.4734316 4.514164	Oscr#10 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 9-hydroxynonanoic acid. It is a conjugate acid of an oscr#10(1-).
11151622	-2.3076673 5.281954 -0.418002 -5.700571 1.446606 -8.471327 -7.0982447 2.4801924 -6.460126 2.9379406 11.889802 -8.812181 4.3781166 7.236254 6.301902 -1.2547947 2.2371726 0.7769301 -12.14073 6.383421 -4.847109 -5.4139724 0.89889073 -9.274117 -0.901495 0.3171832 2.7617168 10.160552 -3.8797107 -4.5938387 0.33202788 -3.3970346 2.3219957 4.6310034 2.2017503 5.895027 2.6851072 3.5722327 0.12764165 0.9669324 -3.0284562 1.3834674 -0.051416904 -5.6459002 -0.010622829 -3.2482364 7.2355947 -3.9259298 -0.6846883 6.354584 7.920264 1.9361984 1.4026068 2.1711931 -1.410304 0.30669057 -3.50968 -1.2597604 -1.637139 -1.5725765 -3.6908193 -0.75455403 -0.225117 2.859517 0.06301268 -0.12055138 1.0342004 -0.846162 -0.34834558 1.576875 3.4987133 2.7248304 -2.7008302 3.081914 -3.9783885 -2.7850642 -7.8435664 8.524122 7.414172 8.990292 -0.73080623 -4.7290506 -0.24177592 0.4959353 1.1110834 -3.6095464 -1.8989158 -2.8329802 10.618232 -2.683507 -1.666492 -6.4986167 0.9925855 2.5544522 1.8612796 1.297951 1.3275537 -0.9224018 -7.2771473 1.0828676 2.046005 -5.0690956 -7.228256 -3.9277875 3.7605262 2.2747753 -1.8053136 -5.6685886 2.223454 1.2685364 -4.7041006 -5.329157 -6.2545643 -2.285341 7.4631057 -3.472176 2.5484524 2.4085903 -0.20853941 6.069527 3.1384687 -1.1429374 -4.087611 -2.0901625 8.008657 -8.457293 5.0340114 7.4856777 -3.928524 2.321604 4.2878623 -0.19307512 -9.02505 0.768939 6.5907583 2.7706845 -3.4650695 -5.1987634 5.5219855 4.9603977 -2.7357895 -0.39848152 -0.54981774 4.2023797 10.251539 -10.8120165 -2.2694607 2.2925751 -6.176938 1.8293968 7.357283 -3.5994616 -12.107243 4.023752 -1.7688464 2.102786 4.453182 1.4489247 1.9116843 -8.246671 -3.690153 -0.07509982 -1.0790691 -4.310118 9.105447 -2.0775576 10.03974 6.174452 -2.9762046 -4.152675 -1.1492529 3.0227582 5.258065 -1.0294567 1.9356779 -1.9212972 6.2649975 0.7350006 -7.375811 -1.0294162 6.712152 -2.549616 -8.642472 -1.3154243 4.2487097 -0.20798175 -6.854014 1.2678597 -1.6460627 1.9746379 5.7288814 0.37800264 1.4843998 -1.8519186 -4.461536 1.4341257 6.774563 -1.2267718 1.2062701 -1.0060582 1.3278618 -7.331556 3.5705252 3.3778462 0.5991829 -2.3355312 -0.7757859 -2.1014745 6.7583637 2.1654558 -0.7743673 6.0699906 2.480593 -1.2981927 4.223139 1.3189832 -3.2000597 2.7800987 0.21406567 -3.0612302 3.7599168 -4.442716 -7.4540477 -0.45772785 -8.165755 1.4275572 5.387968 -0.107190594 -0.9843434 -1.1717207 2.6537385 10.1692 0.20528072 -4.323189 -2.4013495 -0.8623686 -2.1928465 0.058880854 -1.2295035 -2.8907535 0.55312705 -2.4441464 -0.9468765 -1.8861976 2.4098341 -0.83325064 -0.47099942 -0.76566213 -3.8990386 4.3929334 2.2128284 7.1441216 3.1126897 1.4994606 -5.3184576 -1.8768628 4.1755404 -4.5250597 0.1797531 -4.9283175 -0.29306832 -5.8945794 -5.592739 1.7681668 -6.0477095 1.3416837 1.6923239 2.0715466 2.678267 2.4251099 1.4742495 -3.4793017 -0.7744122 7.6232142 8.342247 -2.8887289 3.1464427 5.6025906 3.0078464 0.09167606 -9.527301 -5.2629924 -4.9992824 6.9563923 6.4683423 -2.6506755 4.1099873 0.56867194 6.5193634 0.7981614 1.7647538 1.0955219 6.1493177 -2.8020053 1.1171073 -5.61447 1.9771228 -0.573879 3.0580845 4.9123735	(R)-N-trans-feruloyloctopamine is a member of the class of cinnamamides that is an enamide obtained by the formal condensation of the amino group of (R)-octopamine with the carboxy group of ferulic acid. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as a metabolite, a plant metabolite and an antitubercular agent. It is a member of cinnamamides, a member of phenols, a monomethoxybenzene and a secondary carboxamide. It derives from a (R)-octopamine and a ferulic acid.
86290114	-4.332723 7.8958006 -3.5139558 -5.157773 4.02937 -8.034132 -15.679886 2.099695 -3.2198114 -2.3994987 9.433594 -7.9159884 -0.27511492 8.0701685 2.3832238 1.9907175 0.56498694 2.1029208 -15.495671 5.8531413 -9.460205 -2.199613 -0.1237438 -8.611772 -0.54083043 1.2659291 -4.15145 10.443088 -0.7957765 -5.865101 -2.2471628 -5.038532 8.511145 5.02088 -1.1063662 7.582154 6.6575637 0.95438766 -0.010682205 -2.079415 -6.068798 -3.2187467 4.117453 -7.1369085 -4.4577074 -4.4903765 9.936612 -9.304469 -1.8584229 2.9808824 7.5004344 1.2354684 10.183369 3.2668095 1.1658617 2.6622796 -5.386839 -5.4999433 -8.141457 -0.7307286 -2.1172261 -0.94658935 2.4262016 6.979198 -1.8159851 2.0107872 0.8849876 2.823189 -1.1059755 4.404385 1.3681182 7.8941083 0.046817496 -0.9871782 -4.943172 1.3673748 -1.52127 7.380237 10.012808 9.760267 3.324627 -2.9951391 2.996515 -2.4973557 -3.6553478 -2.4447498 2.553259 3.1395605 12.879271 -1.0741185 -2.6018062 -9.543371 2.5889952 2.802152 -0.15103197 5.332026 -5.7478576 3.6665492 -8.450613 0.86152387 1.105736 -2.0127687 -8.933351 -5.426976 2.24546 0.4231373 1.0110978 -1.820812 -0.018301694 4.8213577 -2.2983387 -11.154916 -5.626009 -5.1346 6.4461174 -4.8401628 4.538952 4.3090377 -0.16869152 5.412031 4.385202 -7.3607726 -8.139884 -0.64765185 6.3050666 -5.9272313 7.8019915 5.6853347 2.730974 1.3050281 5.271413 -1.3388929 -10.884368 7.535745 10.667903 5.538151 -1.839201 -2.9002714 5.4644747 3.6157033 1.2721052 1.3549943 1.3768903 -0.08561698 8.865857 -14.963344 -3.159915 6.5139074 -9.79747 0.9783892 10.27341 -3.5920596 -11.104314 0.3218444 1.8187778 0.74464923 8.993149 0.6519654 -1.6890147 -7.908741 0.67524606 -2.0352066 -9.317199 -6.0311303 1.8411813 -7.6645484 18.185158 4.7320414 -3.9733555 -1.0792649 -3.1489549 -3.396948 10.344573 -4.025909 4.8365254 -7.9860697 4.370313 -6.4987674 -6.540671 -0.679711 7.346324 0.8703298 -5.4992027 -4.5977187 9.883722 1.6049535 -8.120783 4.6483264 -3.5398264 -1.4143267 14.590692 0.57291824 -1.8009782 -3.8669262 -5.381684 -3.6346517 1.4939196 -6.4638724 -2.9545026 -3.9517872 5.2356844 -11.559618 4.2393074 1.6586012 1.8522675 3.4047928 -1.2689309 -3.1896884 8.07125 0.6662777 -4.8680086 8.906086 6.0838842 4.2782907 4.1130266 1.2102392 -3.992746 1.8294232 -3.5718186 -0.9393475 7.6902065 -16.221598 -8.327414 -3.6632586 -6.950932 1.3261344 5.6430492 -11.057244 4.02068 -5.2945623 5.0460835 11.016303 4.6042013 -0.10433614 -1.8718575 0.57852805 2.32463 2.839532 -2.1242514 5.689889 0.402365 -8.737267 -3.9169762 4.0241795 -1.3519201 -2.0341012 7.887713 1.4580595 -8.388737 -0.59610605 3.7766767 6.4420743 7.0447955 -4.6924405 -7.0853252 -3.004483 4.5972424 -3.12664 0.03560391 -6.1242423 0.5916255 1.5927752 -3.7346237 6.5505676 -6.9136505 -2.9919124 -3.7055337 0.5159966 1.1743412 5.7230854 2.961173 -5.286625 2.3950286 9.206969 17.476603 -6.6005363 3.9521189 5.3230534 -6.1460147 0.82008535 -8.305829 -9.459757 -6.0811486 7.397232 3.2510011 1.5546255 4.4331865 -4.5447125 1.9480612 -3.4402492 2.795436 7.4804482 4.148865 -9.487978 7.153158 -0.079304926 1.1043847 5.2863297 -0.3907149 1.4262024	(R)-isoconazole(1+) is an organic cation obtained by protonation of the imidazole group of (R)-isoconazole. It is a conjugate acid of a (R)-isoconazole. It is an enantiomer of a (S)-isoconazole(1+).
24778767	6.963069 11.544747 5.0032916 -12.531509 5.647784 -10.634346 -6.335113 10.138806 -9.513547 8.886977 15.857395 -13.608073 5.3799863 -0.07895699 -0.9852277 -9.637486 -0.05248954 11.8228 -22.538164 0.7373661 -8.307105 -8.215279 -0.3815189 -21.002611 -9.63932 13.468232 -0.24670863 21.039865 -11.91543 -14.110007 0.42691585 -10.574019 -4.3544292 10.55709 18.09033 12.645431 -6.9705725 27.851965 -2.8429463 11.876538 -4.4827757 -15.174318 -4.2205496 -7.703096 -21.279335 3.009446 -0.06688202 4.1802025 -2.1086795 7.9213095 17.14365 5.1074514 14.2759075 8.2306185 11.610079 -15.437884 1.2609091 -2.670502 -2.3067267 -8.988711 -1.4165982 -20.288198 2.911219 24.041729 9.210075 3.485679 1.5202806 -4.411507 11.427752 -7.564127 0.722177 -0.3975541 -11.785119 11.305954 -2.949394 4.2250667 -8.874902 12.973458 5.1819987 6.229983 -11.484881 -1.7217251 0.41029274 13.2182665 2.4140308 -0.5136633 8.166864 7.3719926 24.811506 -12.314076 2.1988728 10.411871 14.753775 -3.9912825 -3.4053407 -0.38855812 7.8982553 -0.7564334 12.175729 12.582649 11.132926 8.516006 -8.743135 -1.5988122 -20.513807 8.338444 3.1314566 -3.7303872 9.391054 20.48171 -11.766261 6.379209 -20.473425 -3.9811182 4.8848414 6.2453766 -6.58198 7.6607366 12.088368 16.681723 25.586292 3.8005054 -10.457469 0.1911865 10.185557 -37.987816 19.683342 26.267235 0.80849767 18.433664 21.905632 -14.413144 -9.7725 8.961819 15.818649 -2.8134284 9.260881 5.2174172 27.799082 4.0149503 -12.307278 2.714399 0.55413055 8.667489 23.551966 -30.686672 -6.027193 23.545805 -18.819304 1.5118704 6.035839 0.2646944 -19.675398 4.320474 -9.238014 8.767104 9.160088 22.171398 31.92201 -4.047759 -21.148972 8.959273 -12.282918 -14.621117 17.369856 -0.8041646 10.677629 20.599289 -11.391816 15.377076 12.606973 20.217567 -1.3541449 4.39039 -4.384327 -1.2564602 31.084581 9.283404 -19.684887 -22.271809 2.575692 4.6057982 -10.23539 -2.5444117 14.198797 8.514395 -7.0191584 2.6711671 8.299563 15.020261 6.9990263 28.568106 -2.8064332 -3.4058897 0.31369156 2.3420932 4.8429213 12.737774 7.9364324 4.4640946 -13.962594 -1.7502574 6.9119954 5.836333 6.9533787 -9.931946 1.653547 -1.356619 3.6588705 3.6311188 -10.293009 -1.2872368 8.215693 -17.458858 -1.1936171 -1.4163842 -8.748349 -2.0805252 21.098234 -6.054747 -7.119219 13.884378 -11.922789 8.443994 -34.328568 2.2206252 -11.948192 -0.17534715 -8.969269 11.518267 6.2616673 7.0999207 -8.886023 -12.25772 5.0619297 1.6007832 24.136408 -2.8066692 -11.877424 -2.2961226 -2.2596097 -2.7642133 6.979375 -7.268115 6.6226892 6.1706696 2.2377195 -2.309452 -5.852728 16.702772 10.680106 1.4352602 0.05457735 1.9721051 4.208133 -5.093237 12.918168 -14.317601 -12.692347 -9.501131 6.8603396 -11.323989 -2.3553472 -10.45009 15.356633 0.3064657 2.781083 -10.930915 14.799087 -7.2449884 -10.622435 -5.1921005 6.2404833 3.9154277 4.9797115 24.52603 -6.1720066 -9.884253 13.9657345 -8.581356 -7.539349 -1.1426419 -9.235276 -2.7680295 16.572723 8.907796 5.777634 -7.13577 11.674254 9.820835 17.22102 6.5585265 12.336887 -3.8681657 11.30386 -12.56049 4.690727 4.5112324 7.1502204 10.62315	1-[(9Z)-hexadecenoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (9Z)-hexadecenoyl (palmitoleoyl) and (9Z)-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a palmitoleic acid.
45480583	7.0067444 2.7087493 -1.2432189 -2.0678453 -3.7514772 -0.85915864 -4.6405935 -2.1760063 1.0333151 8.46758 10.363813 -7.073855 -3.6749234 12.467688 2.7866793 0.27446735 14.606055 -2.4607477 -8.023414 4.1572537 -3.640583 -10.995692 -7.9629965 2.5190964 -8.862896 3.4313152 -1.7723577 15.320428 -0.1906823 -7.0296655 3.5433662 3.5824685 -3.2054994 5.6445155 12.797346 -1.7415389 -1.4286302 4.130438 -4.868574 -0.9740774 -6.7195654 4.4839864 14.6788 -3.860773 -2.1542838 -2.066189 1.6348841 -1.2052863 -1.272851 4.820882 5.0526214 -6.4363933 4.4699483 -0.98161983 1.6501367 10.434018 -1.6063281 9.314064 -1.7816361 0.4379585 7.782492 -6.96106 -2.9062274 14.317969 -4.5890827 -3.2999425 2.008954 4.5476165 3.7176862 -5.4210997 -8.473186 0.54237425 -8.113557 -2.1509154 5.734254 -5.2045813 0.7685101 11.927553 3.6559117 4.6918054 -4.7531776 -0.2003592 -1.2227495 9.075537 3.0770915 -5.8198757 4.084773 -8.155233 12.323037 -3.979857 4.567031 -1.7347653 -5.3159385 3.466812 -1.2849715 6.6872344 -2.2750661 5.264526 -4.3647513 -3.0192826 2.1763716 -12.425998 -5.8241763 2.903765 6.25756 7.296582 -7.7649846 -11.286456 -5.5670905 9.652017 -8.355461 6.6798325 3.4679294 -1.5642173 7.8393626 -7.7199664 0.75271285 -2.0868115 5.865618 9.113482 2.1078837 5.745783 -2.3276756 -1.9152855 10.0153055 -12.163337 10.734171 1.4644238 -3.4606514 7.7256203 0.7556868 0.9954976 -10.67668 2.9583433 7.851828 4.5811453 4.409535 3.5224369 9.577895 7.782119 -6.3909307 0.30021048 1.1060594 4.8167443 -1.0533811 -4.9695067 -7.749851 6.820588 -4.458363 -0.69407886 -7.6549397 -0.9250236 -6.4837203 4.093079 6.5226655 -3.450818 4.099097 4.0128007 8.441888 -5.908645 -5.0360622 3.3157587 -5.9863577 -3.0537128 -13.133366 1.1313124 9.189198 3.043504 -5.2615767 -4.3718615 1.5433276 7.1411314 -0.94065577 1.9322011 -5.2515106 -4.031551 -5.0987735 6.7460003 -2.4840927 1.8555399 -5.6181335 5.4286757 -7.0823784 0.3072755 5.379915 -1.5969687 -5.175724 0.9767825 1.5307292 2.0749402 8.315244 5.0012565 4.3571796 -7.8264956 5.686768 0.3962546 6.240614 -2.622197 2.068151 4.800396 5.103444 4.455314 5.482109 9.257974 3.6290698 5.204482 4.97278 0.7914439 1.9424114 5.663959 0.17190956 -2.6778119 -6.140748 -7.8523808 3.1416771 1.9423798 1.7114141 -4.2888746 -0.4733021 3.1083975 7.0364347 -5.7658896 -4.658631 -2.3335283 1.7280387 -9.521771 -4.6495833 1.4379317 0.5462948 8.513507 -3.1119852 -1.4621779 4.5216517 -2.8060598 1.66517 3.1482792 3.6387107 -0.5055107 -2.870932 -10.958162 -6.5683017 0.1743136 -5.770923 2.3360875 -8.14581 -1.3440002 -1.0401964 7.598637 -4.6441326 -6.424494 1.7930862 1.1409354 -2.2215736 2.226502 0.8879962 10.494289 6.0385685 -5.1934047 2.6778245 -0.48193836 -10.9481945 4.21061 -8.284124 -1.5369658 -5.731693 -4.364782 2.271618 -1.6944408 7.3995547 -1.410936 -0.18417788 -4.1154566 -3.454421 8.752805 6.285924 -1.8063995 -3.3264956 0.6841875 -3.706724 -7.2538958 -12.056162 -4.0945964 0.49345455 1.0167685 -2.4478154 -6.418933 -13.488823 -0.8028631 11.362906 5.34515 4.0467234 -2.6458483 12.622595 4.1380033 -5.704286 -13.629833 0.5790081 -3.7948258 -0.3483445 7.2468934	Scalarane is a hypothetical sesterterpene skeleton with a structure based on that of a pentamethyl-D-homoandrostane and the basis for the family of scalarane sesterterpenoids.
44263321	6.583688 5.802777 -1.9335903 -5.9371567 -5.521654 -5.1069083 -4.7511797 -0.8138212 -0.07848844 8.108282 8.258141 -11.597542 -2.580438 13.295977 1.8905189 -0.16943435 10.397603 -3.7513785 -9.400153 5.159565 -8.642771 -10.181094 -9.1687765 -2.8783197 -10.212116 3.6214576 0.41434154 19.284082 -1.4774293 -6.73623 2.7095742 1.5146338 -3.4681978 7.3204813 14.199378 1.3264114 -3.0402708 4.930272 -7.020452 1.5455452 -5.819927 -1.285346 11.8403845 -3.8467753 -5.474533 -3.3922608 3.2887535 0.031411707 -1.1656826 6.996418 6.068379 -3.6629891 4.970176 0.9659522 2.5441906 6.8770685 2.0170581 7.191594 -0.88333863 -2.4106288 4.7306986 -11.61946 -1.2273501 13.605601 -2.405095 -1.2906475 3.8311067 4.343278 2.3237014 -5.0849276 -6.18903 3.3767397 -8.783847 -2.0412626 4.0956807 -5.3969455 -1.6139268 13.873617 5.135851 5.27087 -4.162407 -0.4496133 -2.1872625 9.439876 4.4054294 -6.9575205 5.9505715 -4.733716 18.114487 -6.19929 4.3444757 -2.5099595 -3.7608795 0.23709771 -1.976898 7.376352 -1.8121736 5.1983385 -5.307689 0.29991758 2.741464 -9.803801 -8.669895 0.92529523 4.6516876 5.7854476 -8.763434 -6.2514253 -4.8181434 10.637319 -9.826347 3.716463 1.4447633 -0.992169 6.582355 -6.277717 -1.7063785 -0.77661884 6.9034114 11.904008 5.1938314 5.572667 -5.127666 -0.6910455 7.151399 -14.127026 11.249142 6.913758 -4.547458 8.4107065 6.9280896 -0.40069467 -11.921865 2.109236 9.557672 3.0711207 4.933807 5.196057 13.84439 6.8945413 -10.421965 1.379276 0.54346955 6.586871 1.402318 -9.829007 -8.491662 6.5232673 -6.0133915 -0.5102884 -5.806945 -4.1864223 -10.117338 5.970976 4.80775 -4.0830717 5.262678 6.655841 9.537487 -4.0877485 -5.7177677 2.9090033 -7.1344614 -7.600186 -12.066382 -0.8420608 9.720788 2.2938542 -4.0322022 -2.1864462 -0.59557223 7.9130454 -0.387575 2.2667363 -5.3380218 -5.7955847 -0.4002775 9.878169 -6.737175 -2.602522 -2.242679 6.1953926 -7.0306206 0.38414153 7.028392 1.9496512 -3.0270567 3.0663404 3.1816626 6.3409414 8.069179 9.187974 4.9604545 -8.508839 3.1948423 0.8879069 8.024371 1.2467278 3.2357855 4.3541427 3.802691 1.922755 7.5652943 10.09168 3.887689 3.7040288 5.5520744 -0.9683595 2.3765802 6.364177 0.3254891 -2.6716127 -7.0568376 -8.116263 1.4043415 2.1675463 0.11759752 -2.83758 1.8135546 1.989695 4.8633084 -6.25951 -5.4078465 1.3558573 -2.669999 -8.13919 -3.8256397 2.2923367 -1.4622808 7.728863 0.09356052 -0.87556386 3.308493 -3.440665 4.598833 1.7212532 5.908392 0.4438529 -1.0858438 -9.123911 -8.439273 -0.24601915 -4.317822 2.0662963 -4.704069 0.8044101 -1.6162634 5.2567134 -4.420606 -4.5393963 3.3862243 1.4970074 -2.2811148 3.0547042 -0.48168135 7.523937 5.9507523 -3.464838 0.53201324 2.5985084 -7.8186555 1.3158916 -5.348085 1.8788145 -2.973103 -2.7231517 3.3367066 -1.9061311 6.643383 -2.3825774 -0.8764104 -4.3195434 -4.8162785 9.552267 9.489349 0.45149615 -1.1014423 0.60331416 -1.8562193 -8.376012 -12.975712 -2.6512632 -0.9015189 0.9362806 3.2484658 -7.155044 -13.121281 -1.3980999 11.969673 5.4357033 5.7883296 -0.026847675 14.947409 0.053114563 -5.621128 -16.86555 1.1944225 -2.5816605 1.8959149 7.411983	4alpha-hydroxymethyl-4beta-methyl-5alpha-8-cholesten-3beta-ol is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying hydroxymethyl and methyl substituents at position 4. It has a role as a human metabolite. It is a cholestanoid and a 3beta-sterol.
52926065	6.883616 15.633634 4.0031853 -13.254803 1.5275741 -13.647219 -7.1360316 10.872492 -10.2950535 9.418746 16.90174 -14.603512 5.9421754 -3.6078944 -2.0197153 -8.175402 2.9242532 12.595652 -23.636385 3.082576 -9.260053 -6.912046 -0.58086973 -22.812265 -9.141447 12.079134 0.8581014 19.693151 -12.715531 -13.742303 1.1274617 -9.403597 -3.610283 12.235117 19.950361 12.695316 -6.3815203 25.271975 -2.1809063 12.1922455 -3.5169616 -14.307753 -4.4462657 -8.555619 -21.70254 2.7711992 -2.4725645 6.6396365 -4.214535 10.956775 17.65479 8.517993 12.159352 11.887701 10.761781 -13.972565 0.52623177 -1.7117193 -1.7588899 -9.255483 -2.4554508 -21.256676 3.7782035 27.662807 6.557614 3.6435134 2.9794838 -2.641746 11.659792 -5.6917696 3.001547 0.12219611 -13.454694 9.909505 -4.9444346 3.524115 -7.6173573 15.036582 5.6411457 6.877486 -12.9510565 -2.6690009 1.5039085 15.82263 3.871484 -1.628012 5.8539467 7.65835 24.856138 -14.870432 3.8082871 9.0658455 13.930694 -2.2339659 -2.803843 -1.2044854 6.5928917 -2.2885234 10.488082 11.384814 12.491729 8.636115 -11.49972 -3.2137733 -18.274727 7.54002 2.8836577 -0.24039511 7.1386533 17.999249 -9.523932 5.1281075 -20.248262 -4.2857556 1.9469955 2.0808432 -8.071245 9.1238 13.960502 17.746183 24.400547 4.706339 -10.291976 -0.9375139 12.488228 -33.633537 19.80046 26.421534 -1.3526254 17.498772 23.294008 -12.073363 -10.500465 10.468427 19.615381 -5.969972 7.723441 5.4667144 28.92383 4.822731 -10.601817 0.8802337 0.7933222 9.990658 24.518713 -32.9882 -8.945267 24.534067 -19.330462 2.2429566 5.8783073 -0.24276207 -18.991968 5.0655527 -8.165327 8.525923 12.206076 23.145483 31.609697 -5.4604373 -23.901346 6.306417 -11.62314 -13.976992 15.963282 -1.6237053 15.505167 19.571 -12.179931 13.381753 8.829179 17.760004 -0.53763086 3.0014327 -4.9249067 -1.1418338 31.274979 10.0710745 -20.135635 -21.43086 2.6859593 2.4312887 -11.200042 1.979738 16.171446 9.765436 -3.9846575 -0.5037192 10.891319 14.829132 5.527414 27.460567 -0.23725471 -4.5734606 0.426897 5.5099607 7.451741 11.775092 8.0327015 3.0200663 -14.404367 -0.9814402 8.029088 6.8716745 5.998921 -10.9225 2.7671065 -1.960525 3.9030015 3.2846994 -8.168652 0.37035218 9.861668 -17.31328 2.3268828 -2.2352087 -8.996856 -5.2056046 21.949844 -6.3419013 -8.976717 14.438589 -12.99062 11.460684 -37.268017 5.1718802 -14.210216 0.93961364 -12.320523 12.959149 5.633674 7.9147515 -9.870381 -11.874735 3.4087663 1.6824468 25.084173 -3.0030699 -12.186371 -4.6559625 -1.9011717 -3.2345777 5.990733 -6.02878 5.672541 4.9922566 0.54113233 -4.0814695 -7.1445413 18.62931 14.694087 -0.20363158 -2.3592868 2.4601927 4.5597086 -5.450555 15.085835 -16.794691 -12.734079 -7.2765846 5.3907523 -12.4062 -2.5361474 -9.019977 12.595001 -0.29699576 6.0094357 -9.423811 15.992394 -8.767933 -10.527261 -4.747418 4.5182977 3.0411036 4.8826256 26.103264 -7.2627053 -9.67709 14.215706 -7.7832913 -10.065787 0.5663967 -8.210276 -2.0882761 18.34272 8.173958 4.765013 -7.482764 13.8963 10.549902 17.38754 1.7567 13.616616 -3.7470455 8.989262 -11.452308 6.9173145 1.3242538 7.162344 10.195237	1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and linoleoyl respectively. It derives from an oleic acid and a linoleic acid. It is a conjugate acid of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-).
71306350	6.275573 7.01269 0.29350734 -2.3986208 -6.3215365 -6.623895 -2.7021067 -2.5981476 4.3219376 5.3100896 5.0243654 -3.4918375 -3.0547054 8.525093 -0.38044357 0.8911906 13.588157 -2.0513334 -9.727629 5.034762 -3.1701083 -11.73323 -8.1164255 0.25738674 -6.7567353 0.74158436 0.7908753 9.841832 1.8100451 -2.662943 1.7260357 -1.1067978 -0.2417224 7.1661005 10.410696 -2.2053666 -1.2940403 4.953089 -2.821556 0.14819896 -7.421979 3.239938 10.879993 -2.685807 -1.5199137 -2.9371634 -0.14387196 -0.6119268 -3.8306587 2.7770536 8.767365 -3.7305717 4.4738507 2.5254924 3.1662748 9.933994 -1.4768153 7.1879735 -1.9767027 -0.40874946 7.775092 -5.1190658 -4.5317955 12.022968 -3.0296266 -2.820665 5.442852 4.6882343 2.4758015 -3.7868373 -3.4083037 2.139853 -7.369192 -2.1354687 3.2380679 -4.02858 -3.0731616 9.4656 4.67699 5.669084 -3.7663639 -4.209301 -1.0436891 7.235253 2.7938519 -5.7591844 3.5725005 -2.5112417 8.279026 -2.4718118 3.1355617 -0.3694132 -5.682478 2.012478 -5.909752 3.5783043 3.387456 2.0239909 -4.861436 -3.4251995 5.8215466 -8.346109 -9.237639 0.1551826 7.6374936 5.511592 -4.650566 -6.1134906 -3.3800855 7.4043784 -6.5060024 3.6968322 6.1394563 0.17391816 9.658021 -6.0359282 -1.4863051 -3.178209 8.7982025 5.2522297 2.3124378 0.5316164 -5.777812 -3.9307828 8.208536 -10.433586 7.996537 3.0683918 -3.6049042 6.990582 0.08928031 1.0540603 -11.157712 4.217038 14.344556 4.3140593 5.6763673 2.0381122 9.372713 7.894818 -2.3271413 -2.28733 1.1923128 4.3512053 4.914058 -4.684744 -6.6474795 6.807967 -4.769257 -1.959269 -2.5392802 2.020137 -7.6583734 2.4412074 4.568078 -0.63981205 7.553407 4.142448 4.702652 -4.7563405 -6.98985 1.5864903 -3.8296015 -2.203578 -7.8999887 -2.588998 14.090325 3.4326086 -8.024295 -5.5384126 -1.3716571 5.4768343 3.5209405 -1.7107844 -2.3585439 -3.3511848 1.3674031 5.5968347 0.48596004 5.0713215 -3.5514617 3.3430436 -7.6931543 -0.18297386 3.0968935 -2.0106828 -5.492097 0.97506076 4.910539 0.7630819 8.037823 5.0083413 3.7445977 -3.1135347 1.0992708 2.1199691 8.605182 -0.39887705 1.725307 3.4526637 1.9306226 0.33250734 3.568461 9.840938 3.0481327 1.497756 5.6107435 -0.89989305 3.814024 6.61834 1.9141922 0.12638254 -4.815285 -6.759062 3.573401 2.5530455 -1.3601444 -3.7757 1.0154618 2.732619 4.1422415 -6.1166954 -3.1563025 2.3341432 -2.5638256 -8.612648 -2.4478984 0.16836485 0.7310276 3.958955 0.9672975 1.8679707 3.9388099 -1.4123387 0.6884381 3.6982665 3.791244 -0.08808594 -2.999291 -8.073122 -2.6237898 -1.8653349 -7.3944054 1.9788296 -2.4762332 -4.4349732 -0.047076404 4.232692 -3.432996 -6.0812635 4.1649923 1.902771 -5.2331314 3.6298835 2.1039681 9.025963 5.9454613 -5.705856 0.6966387 0.49357292 -7.5157385 -1.4656024 -2.1181536 -0.399696 -4.94679 -4.7719936 3.0224953 -0.74048555 5.371474 -2.434799 0.64985454 0.42402515 -1.4793566 8.549316 6.3138556 0.8161756 -0.10541962 2.1801832 -3.332694 -3.271825 -10.132234 -5.251335 -3.141416 1.094837 -0.05397992 -6.9023833 -9.9417715 -2.0510147 7.7893367 1.6261874 5.202825 -4.5791254 15.131289 4.1634684 -2.9336557 -13.556299 3.268874 -5.249786 3.8092709 7.718207	Gibberellin A34(1-) is a gibberellin carboxylic acid anion that is the conjugate base of gibberellin A34, obtained by deprotonation of the carboxy group. It is a conjugate base of a gibberellin A34.
25203411	9.791126 20.730236 7.5499034 -12.512204 8.839356 -25.441216 -5.591703 20.340551 1.2576886 15.00406 19.721148 -19.14767 -1.1977634 4.043991 3.6962516 -13.870656 2.669517 3.7849057 -35.2471 9.694256 -24.821648 -19.777128 -17.543198 -25.702269 -17.44114 14.168934 4.047639 21.667994 -12.433449 -17.911572 -0.28855443 -6.076504 2.0527804 18.920486 22.240282 11.742705 -0.8004962 29.461367 -2.1815684 10.861363 -15.550451 -8.384712 -3.7522223 -9.184703 -24.023901 0.705433 5.684618 1.9532287 -4.2578864 11.612367 26.828789 1.5913298 17.574583 14.438837 21.545752 -11.6068535 4.512905 -3.886205 -8.239238 -13.425764 4.040006 -19.762783 9.035558 21.688826 3.2480218 -0.67635405 5.9791164 0.22418316 7.1910334 0.11356711 -0.32904494 4.6251183 -21.492487 11.935447 -3.3532314 2.3405912 -17.500082 10.712619 6.382993 5.919182 -13.336687 -12.374515 -1.0542691 12.077581 3.9993882 -2.1578445 15.369862 10.779078 23.747934 -12.587338 -1.7789034 5.5189476 10.4698 1.5365548 -6.851108 -0.7582582 15.964507 -1.918102 10.242375 10.351272 13.523647 12.644038 -13.549427 -1.1227314 -10.264919 1.5441297 3.1686225 -0.7577981 11.059323 28.075054 -21.213675 1.1935308 -16.949245 -3.2960749 16.242062 -0.4620801 -3.1207461 2.1386487 18.31997 19.597414 27.885738 0.27333516 -30.432991 -1.1308017 13.885465 -33.23475 31.81443 22.501617 0.4540243 24.230751 21.331892 -6.532822 -18.92056 20.574883 28.077143 -0.041265756 12.514708 2.1735032 34.84712 13.276729 -6.0607214 -4.827202 4.357428 19.647804 34.118736 -32.480633 -8.462671 34.011543 -27.363134 3.8927836 17.417198 1.5109272 -25.986212 3.3895645 -10.350696 7.795507 21.67603 27.679087 32.368923 -9.929821 -19.74732 4.2668667 -24.671965 -16.3216 15.248506 -10.264493 29.434605 18.864754 -21.036425 4.9576406 10.245017 18.285723 8.981997 -6.652222 -0.44667035 -7.6568723 32.654625 12.788567 -9.129745 -16.393978 2.7100623 0.8489567 -9.825923 -2.2239337 16.839329 4.0958824 -4.3366113 -2.4420917 7.753989 7.1559696 15.463218 22.109682 -1.2069694 -2.9918897 -8.7109585 5.186672 2.041216 2.4362435 1.4124724 -0.43751633 -15.045216 -11.855227 13.419159 19.70047 3.799768 -3.1243474 3.4421492 -2.2643447 12.54919 13.264152 -1.6332843 1.8005738 4.60598 -4.103216 -0.72877395 9.285459 -10.4796295 6.0004425 19.37137 -3.1189446 -5.166214 -3.9903517 -12.829726 10.121823 -30.148287 -8.842368 -7.224154 -0.7848299 -4.549063 4.201025 -2.5476036 14.043494 -10.370129 -9.885199 1.9058847 2.423102 26.902477 -4.016137 -4.094163 -2.2865372 6.7747955 -3.3803017 1.5388813 -8.944302 14.946678 2.080918 6.2906404 -8.222926 -6.2456026 4.908947 17.717525 5.973521 4.786143 1.421695 -1.5885032 5.9377046 8.838976 -24.860481 -10.64093 -8.2361355 0.13902003 -12.159928 -2.7953093 -7.022293 11.5376835 -4.5147824 5.1605363 -2.6277695 15.6651325 -8.287608 -4.891095 2.9213548 15.5282135 1.4507012 21.216848 13.185399 -4.1265745 -16.691874 6.580847 -0.33017808 -1.4642946 -8.822642 -11.696293 -2.3115652 19.876549 -5.0066237 1.0514187 -7.796197 12.257146 -0.13168514 23.079931 3.083147 18.312187 -5.4163065 7.193612 -21.92077 2.0561485 8.414615 9.347845 11.823278	Icosanoyl-CoA(4-) is tetraanion of icosanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-).
44224046	3.7397428 12.338595 -7.494794 -28.893044 -12.462155 -11.00348 -9.812432 17.881771 -11.727716 26.86233 23.211882 -17.544157 21.961811 11.292037 12.386436 -24.08661 16.053072 4.350447 -42.476852 -18.479406 0.8394219 -18.462828 -16.09836 -31.203655 -15.128965 -2.4953616 9.419688 54.75855 -18.049166 -21.91387 -6.3601365 0.08520054 9.698341 8.076272 33.66388 16.130875 -0.70313734 18.301903 0.5250621 -0.30303043 17.606436 -11.681082 -1.5596797 -25.66053 -30.652884 12.866408 0.83004695 6.1554427 -4.9156113 15.098962 25.962833 -12.394634 29.23984 30.498194 20.365362 -11.950369 -11.331405 -9.972381 -5.563132 -24.293941 17.590588 -22.90668 5.046197 39.441246 -13.823364 13.209129 8.906409 -12.562027 29.517155 -0.4292214 17.028683 15.180144 -40.28063 9.710055 -10.240633 3.820263 -22.969873 9.968655 14.146123 -16.049465 -20.622406 0.2124076 -9.903536 14.333568 4.7788324 0.60470384 7.282035 -7.231515 24.497284 -9.5045185 -4.7167654 12.479476 33.49569 3.8189318 -1.7995845 -1.6283087 21.897026 -0.49759752 15.3103485 -4.60825 13.115167 0.26018432 -26.192198 -15.267329 -17.61629 15.145655 -2.1312997 -6.012756 21.456287 18.181688 -14.339545 8.583922 -37.801212 -5.1000314 -9.476892 -13.298795 -16.409897 10.801599 19.972357 40.62243 32.51757 5.7864723 24.591253 15.028162 6.266903 -52.39941 31.313423 32.207256 -6.3768487 31.492804 21.516855 -7.246831 -31.834698 21.078882 33.429188 -9.1433525 -0.39866406 11.74886 62.810665 30.983217 -23.613417 1.4504418 -4.6036086 24.774015 21.842249 -79.10059 -9.818052 14.784395 -49.277386 8.104657 -16.684393 -1.3464739 -53.44362 22.109207 12.601084 -5.0831165 22.644781 43.545307 56.208862 -22.044214 -49.454006 13.8899975 -12.319274 -30.647778 11.16609 -4.270372 8.097703 34.51061 -24.971573 8.4879265 15.577632 35.670235 -3.2648728 12.59965 -21.184212 -12.188539 42.628048 29.378407 -18.354553 -20.116684 -0.1285841 1.0216358 -25.776178 -3.0938323 31.504333 11.600036 -14.532897 1.247911 1.631491 7.7057705 2.4141126 45.86232 15.887053 -14.700854 3.734612 7.507004 25.191639 2.4864926 5.793119 15.533067 -6.6532874 1.1932172 19.35222 18.636189 -2.7672398 -8.181767 8.65749 -12.666389 11.467543 4.5123215 -21.266972 13.461503 1.6077002 -31.973978 14.758444 -9.186766 8.978657 -2.6526873 31.59435 -7.314662 -3.2400393 31.706034 -24.634615 16.9048 -44.114952 19.560654 -14.376528 9.972098 -2.1626546 9.550019 4.6114783 9.071251 -16.487387 -20.451979 10.812185 4.6948843 15.963539 -20.457113 -16.029707 -28.37014 -5.7509694 14.023463 0.9011288 -13.704913 -5.6036673 12.318423 -1.9162743 -1.5805526 -11.428047 29.958122 11.823158 -3.5233986 2.3882642 4.95159 6.7308006 -9.659034 18.685946 -23.381626 -12.074655 -9.357604 -6.5417156 -36.92172 -15.596401 0.37726128 4.4264774 22.937193 15.52171 10.145812 15.720115 -10.836319 -17.433304 -7.4664164 16.657204 7.8269124 2.609074 28.36585 -3.6790054 -0.11995768 15.010471 -0.33039016 -33.701546 31.883419 -23.783852 -7.689543 22.647173 -6.5571113 -3.818251 -7.6450915 36.28159 25.99998 28.75963 10.612614 18.20435 8.683085 -1.152271 -20.431705 6.750816 17.199154 10.990483 8.598412	Pentadecaprenyl diphosphate is a polyprenol diphosphate compound having fifteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
70678594	4.145033 17.77132 7.0635915 -14.669428 5.8801866 -30.028938 -1.5444713 12.01397 0.3922003 9.240403 10.141288 -23.189226 -7.407573 1.7459091 0.08465321 -8.551423 0.24366447 2.98941 -39.843513 9.909454 -19.39755 -21.791851 -9.356351 -30.120173 -15.171128 19.044111 4.259102 19.879559 -9.824421 -14.804818 4.1174617 -9.594396 0.8566059 20.016214 29.108967 11.561361 -13.496234 35.132473 -4.711255 14.800719 -16.266489 -15.824176 -5.1476874 -4.5751934 -23.957932 0.40123534 -5.6355457 12.759191 -2.6340945 31.204582 21.756683 5.704782 19.312052 11.500102 25.040796 -14.252044 1.6070937 6.571397 -3.3809502 -8.756151 0.15374222 -29.408978 7.366463 30.71974 6.2310967 1.3890998 2.0363874 0.8453297 3.2846107 -9.941621 -0.38803506 1.0296174 -18.199486 16.925362 -3.6089907 -2.78247 -16.315266 20.677834 1.7522647 5.217897 -21.545856 -11.647106 -2.6474178 15.733513 7.804003 -3.7284648 18.493713 9.519472 31.13388 -13.588691 4.456716 9.433747 9.927096 -1.0863036 1.2696908 -3.9139028 11.375405 1.979248 10.910628 13.405152 20.421726 11.790474 -22.382967 -3.381681 -7.063987 11.084228 2.0248473 8.659102 8.942111 22.053135 -17.843077 14.317388 -11.308445 -3.9234977 17.16886 -11.616033 -7.117469 12.296425 22.405525 25.487663 31.315084 11.332726 -29.486258 -3.809228 11.672875 -43.231922 27.78526 29.707193 -9.350546 19.182013 23.442377 -7.9476056 -18.282299 21.780308 34.175674 -2.6323876 14.765486 1.3066727 39.404144 8.318411 -19.941935 1.8397107 5.2748265 13.298498 41.98605 -34.77436 -16.255821 35.051434 -27.514406 5.3853207 17.117315 3.5589767 -22.633636 9.421164 -11.053837 13.124521 29.85503 29.62027 44.20469 -5.476323 -33.04416 5.712105 -20.690392 -14.903271 19.691465 0.13683783 38.84509 21.760078 -17.812872 13.1003 14.886801 29.980297 4.545539 -2.018183 -7.582696 -1.1008879 38.691162 21.911448 -27.44569 -28.375156 -7.2698774 3.9222972 -18.2086 3.8284223 16.697283 5.3585525 2.4302528 -7.2533607 14.627051 16.844227 10.989101 30.54606 -3.8157592 1.991332 -0.72821105 10.746937 2.5858169 14.473104 9.020674 3.1378062 -12.522156 -3.4419703 13.149769 17.700773 10.061569 -14.857439 -1.1256037 2.5720067 2.7052944 10.691331 -3.3239188 -3.886314 2.7725077 -18.553516 -5.6747622 6.7888904 -17.650896 -0.14343268 23.097862 -14.1734085 -10.007423 6.970474 -8.647436 17.155422 -37.791153 -6.852102 -19.047794 2.5740302 -8.878037 18.955416 0.5969042 6.715887 -10.202339 -5.189541 -0.65875006 -0.12136739 32.214024 0.5993123 -18.875305 -1.8041435 -4.809116 -8.305762 5.953604 -6.675616 18.135124 9.014855 3.7163546 -12.807032 -9.205585 12.156701 14.444321 1.0375465 -7.176866 12.199687 8.417162 2.7210934 10.048628 -29.052837 -18.5031 -2.0231543 -3.2648904 -15.36794 1.0808026 -9.082014 14.214085 -3.435136 8.949083 -9.139642 23.522795 -8.859902 -8.642526 -6.026089 1.4658257 1.6145492 17.69337 34.377182 -10.67096 -17.283447 20.07591 -2.4920661 -6.267028 -7.526061 -6.314275 -4.3052673 27.325922 -0.7580043 -1.9701769 -5.3956814 21.66534 12.795004 18.71134 -1.607544 27.69356 -3.6526597 8.984063 -27.652164 7.3412066 -3.8092604 17.186413 13.546242	Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0) is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/2-OH-24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(1-).
135398729	-1.5771534 7.476409 -2.2568784 -1.7859871 -0.2921384 -5.0637727 -5.537087 3.5173154 1.4652817 0.97211534 4.2850347 -7.576258 0.0571308 9.071956 0.9812027 -1.4816227 -1.1519295 -0.5822564 -12.669598 2.609453 -5.9024615 -3.7270055 -4.0320826 -3.45257 -5.31464 0.10097461 -0.9317715 4.3918023 -0.17356372 -3.579427 2.584658 -0.20290194 1.9118056 5.500837 5.6120195 3.8751168 0.23248331 2.258191 1.2777852 -2.5415082 0.08085476 0.33339965 -4.042049 -3.376025 -4.2049885 -0.8908309 3.2585104 0.7768178 1.615094 2.8369544 4.824235 -0.83164054 0.96105623 4.1938434 0.8606936 -1.7250363 2.335969 -2.025302 -3.642547 -3.5355968 -2.3407843 -0.90933156 3.4660735 2.957627 -3.1881819 -0.7144715 1.5223036 3.5483274 -1.9593261 2.1483514 0.14316307 2.2470071 -5.645622 -3.248156 -2.2219021 1.6513783 -4.136656 5.083013 4.7670197 5.3545547 -1.6004791 -3.9695032 2.8095133 3.610501 -1.3069291 -0.47887868 2.8013601 1.395207 4.876244 -4.092574 -3.7864807 -4.8818827 0.21553041 -0.5600213 -0.7669121 3.0005224 -0.19268484 0.34723336 -2.6867466 0.7271614 0.14425814 -2.227536 -4.878756 -1.6533463 4.50637 -2.1983213 1.2871399 2.474166 -0.5945467 2.767814 -3.1427257 -4.444419 -3.9057863 -3.6804707 7.048104 -1.8470899 1.878602 2.774036 4.8519526 4.95421 3.6439893 -0.90015477 -9.663833 -1.3083797 5.633103 -2.6219716 9.915077 3.2004333 -1.1171914 3.003824 4.436907 1.0243243 -8.093319 2.1769547 9.9330435 0.39272016 0.0045898333 -1.5884776 7.3507514 5.9803004 -0.31286994 -3.7305903 -0.3409058 6.908134 5.6841655 -3.6243443 -2.3555331 4.59793 -7.0641847 -0.6412933 4.3169804 0.737911 -13.120839 0.8895344 -1.3038089 -1.3355062 6.6313996 2.4794445 2.107497 -6.718702 0.548123 -0.18193835 -6.450627 -3.6326008 3.2345204 -5.719322 8.555675 2.846787 0.9313089 -0.6970801 -2.2397785 -1.7535 5.570935 -4.6479506 1.322238 -1.5816158 3.6948504 0.83264303 1.153417 -0.3079388 -0.19770457 -2.4760594 -0.3994313 -1.3162835 6.877462 -2.497727 -2.3928936 2.4446454 2.2031147 -1.5764804 8.373926 1.6664755 -1.7167934 -3.2991831 -2.2357135 -0.12574074 -1.0488489 -2.4748359 -0.47593665 -2.4653995 4.164747 -2.6678495 3.2058058 3.4051824 1.6062851 3.536966 1.1094527 -3.26338 6.551606 1.5743477 3.2965984 5.201715 3.0508387 8.100238 3.3271062 5.639501 1.3413875 5.158021 -1.9154031 -1.1502717 0.601174 -12.365454 -3.4100182 -0.021525532 -7.0396194 -2.8295336 2.7746897 -5.160844 0.92874414 -2.8344624 -2.4563482 5.0688705 -0.70882857 -2.076319 1.3370099 0.037287086 1.8980789 0.044447303 3.0677361 -0.31350702 1.6140063 -5.6755724 -2.5768583 -0.8412857 3.0803282 -0.5784804 1.6426636 -0.47350308 -0.6443867 0.56773883 5.052595 1.7978443 3.2494197 3.2634535 -2.1572824 1.6434494 2.013292 -5.5152984 0.5000538 -2.3214152 -1.2808408 -3.0297866 -5.1425147 5.0840755 -3.3826344 1.640709 0.18560417 0.8200069 2.175237 0.6475922 2.1734827 1.6649423 -0.8088511 1.6407648 8.402879 -1.7250748 4.479797 -0.57201374 -0.68509513 -1.514022 -1.6324824 -2.6965418 -0.017761953 4.177412 4.1827836 -3.254625 -1.1793077 0.5504201 1.7909689 -3.5489411 1.7639676 -0.8847335 5.570435 -5.468625 -1.7350287 -4.90231 -1.3763375 1.1205982 -1.2464962 0.44832098	Biopterin is a pterin derivative that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6 respectively. The parent of the class of biopterins; the L-erythro isomer occurs widely in nature. It has a role as a metabolite and a coenzyme.
91809505	4.053199 11.63248 6.584569 -15.1202545 5.863343 -18.409443 -4.887266 11.893314 -7.2885275 7.901999 11.874413 -21.063156 -2.279152 -3.8479075 -1.6978071 -8.850381 -3.4960964 6.861898 -28.33455 3.5520492 -15.7034235 -13.618628 -5.0579286 -29.61084 -8.78832 19.00711 2.679481 16.72401 -11.200829 -14.175571 4.151517 -10.439208 -1.520751 16.212994 20.307901 11.931932 -13.590851 32.90292 -5.2397656 14.761526 -10.910274 -19.059868 -2.7597857 -2.906667 -20.845 -0.5134878 -6.190636 10.387491 -2.501253 23.146402 17.527983 6.7539454 15.24629 10.80515 16.713589 -14.521076 3.6614792 2.4968393 -0.07099368 -6.5335894 -2.7562833 -26.371979 5.4616346 28.297697 11.169987 0.39856368 -1.1249859 -1.765316 3.2070198 -7.196267 -1.4722328 -2.0712602 -13.098922 14.703903 -5.026619 -1.1408973 -7.9524827 14.977868 1.2189116 4.0654774 -17.671623 -7.0597277 -0.14227971 16.077623 6.5894585 -3.0856864 13.656057 8.177195 27.785925 -12.511626 5.5198736 12.42564 10.14132 -2.2145064 3.0334358 -3.3441443 5.415604 1.4531001 10.620669 16.179142 15.031133 11.283237 -15.305076 -1.407037 -12.554851 11.305797 3.4552565 7.3745255 7.4909697 20.634192 -12.9679 13.325537 -14.164215 -4.777142 9.305766 -7.4313574 -5.5532236 10.429157 16.595255 23.277575 27.684235 10.748454 -21.877106 -2.450447 10.338044 -36.18071 20.26476 24.918829 -2.4375234 15.660367 23.682404 -11.919364 -12.2886915 15.3901005 22.315023 -5.517861 11.199397 3.7809575 32.72942 1.7471217 -18.448092 2.5750663 4.673827 11.744496 31.867525 -31.909868 -13.7788515 28.20964 -21.663137 4.512682 11.345211 1.5815289 -17.055485 8.395143 -11.572187 9.965894 18.933182 24.935997 37.20335 -3.041064 -26.172222 3.5779417 -16.205341 -15.57804 19.265867 3.5592618 24.724699 20.609825 -11.728911 15.682834 10.944311 22.898155 -0.16791101 -1.3070419 -7.1501756 -0.6522193 34.31608 16.814878 -28.71948 -29.748787 -2.4724288 3.7324972 -13.1623125 4.5217123 16.053535 7.806275 -1.1734663 -3.1821504 13.495768 18.736122 8.0748625 27.192457 -7.442947 0.88735867 -0.80923855 6.636913 1.0050892 15.2127285 12.002733 3.3823264 -12.486408 -2.3822448 10.298852 12.035101 6.931212 -18.097422 -0.82359123 1.356273 -0.0034582987 4.0751934 -6.677698 -2.9444716 8.4304495 -18.944351 -2.6789327 3.6622381 -16.754265 -1.1034722 19.718441 -11.969713 -8.165311 9.674103 -9.302487 12.813544 -38.63444 0.26970965 -14.289888 0.9559731 -12.070716 18.770636 -0.8447237 4.696131 -11.235439 -7.4117494 0.86329377 -0.37742582 26.554953 2.150604 -14.461397 0.901237 -2.213343 -9.338797 7.5831027 -6.9083385 12.548314 9.7622 5.4745812 -10.266017 -9.157962 15.977599 13.25569 0.12685591 -3.1473472 9.071706 5.8980813 -2.727895 11.722673 -22.413172 -17.679266 -6.0966573 1.1709743 -13.730595 -0.34418157 -9.514303 12.112771 -2.384965 5.4559636 -11.547253 20.888252 -7.475138 -10.027779 -8.590997 1.3337917 4.204529 9.3473 28.597279 -8.745404 -11.715662 18.679111 -5.866124 -8.675613 -5.2210035 -6.02826 -4.7177734 24.721987 5.165227 0.012356728 -2.1886823 18.641512 13.849052 18.265156 2.8934424 20.656282 -2.8149548 8.770397 -21.690832 9.724648 -1.8080014 13.540914 12.075581	N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide is a glycosphingolipid identical with alpha-galactosylceramide (alpha-GalCer) with the exception of the replacement of the C-2 carbonyl oxygen on the acyl chain with a sulfur atom. It has a role as an antigen. It is a thiocarboxamide and a glycosphingolipid. It derives from a 1-O-(alpha-D-galactosyl)-N-hexacosanoylphytosphingosine.
71751316	6.378042 11.293432 3.9438846 -12.364733 0.38405257 -8.3946 -8.071992 8.577329 -11.139069 9.176689 13.789153 -11.603096 5.375337 -4.3815975 -1.6767701 -7.2052116 2.6442885 11.938143 -17.896374 -0.5620918 -6.122808 -4.1443677 1.7040932 -20.814917 -6.5432615 10.954164 1.8372471 17.646126 -10.868788 -10.751847 1.4911299 -9.738346 -4.690414 9.681827 16.365692 11.046281 -5.9917936 22.35455 -3.0653677 11.617083 -1.3944349 -14.799063 -2.5202246 -5.523157 -16.846428 2.0365987 -3.6648872 6.579173 -2.9791574 10.685002 13.855139 8.456455 11.86432 10.210788 7.1883755 -12.567336 1.3963928 -1.0613928 0.67407215 -6.517479 -2.0305262 -19.140408 0.4589209 23.105244 9.437252 1.6795524 1.3692474 -3.4387822 9.450417 -6.7101655 2.2109861 -2.8674095 -9.39313 8.832243 -4.160574 3.036772 -4.6826806 13.340679 5.579993 4.155859 -11.212915 -0.9927236 2.571439 14.866519 3.8074305 -1.0066779 4.10377 5.5938883 22.699848 -13.687202 4.7467403 9.521005 12.439974 -3.006094 -0.40889835 -2.002891 2.9300683 -0.39231753 9.537898 10.926707 8.995509 5.9672356 -9.489489 -2.244084 -16.246012 9.292323 1.5644721 0.97287345 6.709779 15.364168 -7.7072234 6.6729207 -18.025108 -4.727449 0.013308588 1.6009451 -7.7655888 9.536878 11.577045 16.338343 22.345045 4.3987393 -4.791506 -0.92089385 10.451912 -30.095505 14.015657 21.885595 -1.1509434 15.51283 20.476732 -13.183799 -7.3833294 7.322661 14.444987 -5.453727 6.045833 4.7803473 23.410597 3.284314 -11.09103 1.2747436 0.6832818 8.208309 18.869022 -29.295286 -7.7766786 18.606585 -16.081272 1.2558903 2.8411682 -0.7191547 -15.028303 5.1524773 -7.595597 5.9942713 8.28833 18.88658 28.149197 -3.8798406 -21.253986 6.504817 -7.987961 -12.79885 15.284505 1.7802434 9.587486 17.875252 -9.684311 13.520472 7.289503 15.619427 -2.4002497 3.681633 -3.8956437 0.7021938 24.237719 8.575385 -19.723085 -19.12825 2.0357673 3.4437132 -9.095347 2.2360952 13.29644 7.7292533 -4.7247467 0.98662347 8.83842 14.952062 2.5238137 23.501179 -2.7494452 -1.681394 1.9293032 3.900426 6.208561 11.903261 9.385142 4.519716 -9.54249 0.037265316 5.5329776 4.742446 4.1236243 -12.27005 1.3483102 -1.8244483 1.8583335 0.59126997 -8.268032 0.7247354 11.160878 -17.795965 2.411199 -3.7094526 -7.628699 -7.3583117 16.550198 -6.8301153 -6.375162 14.740584 -10.757305 9.455315 -33.5556 6.3098774 -10.863943 0.8415715 -10.837495 11.643773 4.73181 4.136509 -6.8195996 -10.886234 3.4164808 1.4081116 21.592016 -2.249212 -10.989091 -4.099032 -2.818528 -3.7188082 6.053919 -4.9858894 4.591082 7.2011685 1.5844069 -2.346574 -7.0145383 18.122803 12.87965 -0.7894423 -2.271544 2.5724938 4.484404 -7.7563667 14.260854 -12.095959 -12.8232565 -7.954991 5.7385793 -10.629772 -3.184459 -8.689853 9.343156 1.0467827 3.4823332 -10.215817 14.365547 -6.48476 -8.976837 -6.379157 1.5977763 4.728263 1.0461746 23.187517 -6.329741 -5.573066 14.446186 -7.5147047 -11.06005 3.0433652 -6.3855743 -2.0580769 16.093693 10.576318 3.4946818 -6.10437 12.68052 12.437375 13.735724 4.5868454 12.269586 -1.4473196 8.400231 -9.551181 8.810468 0.12036039 5.331354 8.056834	1-oleoyl-3-linoleoylglycerol is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and linoleoyl respectively. It is a diacylglycerol 36:3 and a 1,3-diglyceride. It derives from an oleic acid and a linoleic acid.
441069	-3.45962 2.365947 -1.6292106 -0.7037294 -0.1865493 -5.78698 -5.602121 -1.1700706 -1.8979226 1.7518494 7.3904815 -8.834196 1.6691813 12.550718 6.293115 2.2788427 4.9600806 2.0180233 -9.31332 6.2514334 -3.926517 -2.5542052 1.0839237 -7.754931 -0.021294504 1.8163393 -1.6319817 10.612065 -2.5491529 -0.33853993 2.1353357 -1.6366565 4.9926977 4.5738463 0.5530276 2.583106 -0.17709368 1.5280907 0.19651845 -1.8966917 -1.8978025 2.0335827 -0.43529996 -6.6179447 3.3548107 -6.7834067 6.834689 -4.81156 3.0213974 5.951465 4.1670713 -2.5185294 2.93153 3.372644 -0.9556457 2.3796349 -4.64423 -1.6998452 -3.2924824 -1.506234 -5.1682253 -1.2181592 -3.828916 4.8405743 1.2994335 -4.580176 0.6707333 1.6040306 0.27713552 2.2397337 1.8648375 1.681576 -0.8166275 -0.14961047 -0.5487039 -4.2660723 -7.247705 10.584744 8.65645 6.7235923 1.233861 -4.98037 -0.3383174 1.2909495 2.4227362 -2.246383 -0.98296595 -4.629153 12.756536 -4.5435615 -1.0566925 -5.1124835 -0.46190512 0.01594311 2.1593614 3.3120494 0.7080272 0.58638495 -3.4929576 -0.6924232 0.90103304 -8.453036 -7.9610634 -3.0071023 6.170718 2.419203 -0.49310005 -7.229576 1.784003 3.6964028 -4.1322765 -2.9568381 -4.2180686 -1.1491435 8.386623 -4.938042 2.4109244 -0.45825294 2.3708038 5.2425756 3.898066 1.0343269 -5.8273005 -1.6281537 9.949279 -9.997698 7.537559 5.42333 -3.7517703 4.2966895 3.4033976 0.19795288 -9.501106 1.3676457 10.009288 6.116758 -0.22310968 -1.9367843 4.6815443 7.126878 -5.758367 -1.8168429 -0.79463005 4.749551 7.8055243 -7.0538425 -2.3273454 0.69794524 -5.813697 3.7494948 5.5373764 -2.4467034 -13.2625675 1.9176643 -2.9185445 3.0862825 7.6464214 0.34866494 2.0221577 -7.7767525 -5.006278 0.3077638 -4.7636986 -2.8891206 6.822523 -3.8794358 8.832593 5.183512 -2.1211045 -3.9878926 -0.6264061 1.7888345 5.57032 -2.3816621 2.619765 -2.6991153 1.8678432 4.5685267 -5.7225237 2.607193 4.6701026 -0.96181273 -6.6845217 -3.526602 6.6462564 -4.424459 -4.440346 3.256119 -0.11934396 2.459579 4.379812 -1.4657066 2.955379 -1.3732398 -6.0571694 1.0396166 2.891138 -2.6861453 0.22840996 -1.000071 4.0674386 -6.0376577 4.645592 2.8483067 0.28419885 0.2763417 -2.2358687 -0.9958945 2.0400314 3.4270537 -1.5232582 5.053047 1.3631349 -1.8504841 5.709292 1.3624398 -1.2627313 2.9828079 -1.1106895 -2.3584497 6.457896 -8.734165 -5.828104 -0.8484127 -6.927637 -3.4174025 6.477236 -2.5000691 -0.860706 -4.6762667 2.8701687 7.9375944 1.4109564 -3.3024604 -2.357146 1.7210176 -1.2207626 2.0285406 -0.17688708 -1.3981558 0.9516603 -6.2419014 -3.821593 0.5586772 -0.081788614 -2.2125785 3.5409207 0.057953183 -1.6264727 2.0268004 1.4865259 6.550894 4.248569 1.1213095 -4.624497 0.2718184 2.9261537 -7.9562635 1.0798883 -4.6432514 -3.418323 -5.020182 -6.001972 3.2544358 -9.388861 -1.1377286 -1.923399 1.0729322 1.5646756 4.807572 1.5914706 -4.087574 -0.6184042 9.805774 9.099316 -5.5318184 3.56517 4.531053 0.8271823 -2.326148 -11.35703 -7.293546 -8.507335 5.3846684 7.4082007 -6.2215285 3.4649816 -0.58987886 7.6037183 -0.1433407 0.058342345 -0.49729818 8.781299 -1.6167492 2.0197191 -4.3747835 1.8708861 -3.6899676 1.9851882 5.6029716	(S)-norreticuline is a norreticuline. It has a role as an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor. It is a conjugate base of a (S)-norreticuline(1+). It is an enantiomer of a (R)-norreticuline.
56927954	6.6313396 5.254432 -2.01335 -0.40625444 -3.7093995 -1.0691752 -5.5835614 -0.2929387 -0.9156047 3.3793826 3.059109 -2.4345384 -1.3377157 6.448451 -1.4888389 2.8163388 7.5523252 0.5330399 -3.054369 5.7926607 -4.076883 -0.010687739 -8.1318 -2.5956707 -4.816829 0.31116626 0.308654 9.047005 -0.3465663 -1.6441957 1.7027586 1.049895 0.41158992 4.5292397 8.471389 -3.827945 0.57907164 1.6372266 -1.2912247 -2.3961422 -5.6898537 0.72245896 6.8898005 1.7965906 -0.20384468 -1.7964143 3.3307266 -2.48878 -2.5548513 2.0674038 5.0783925 -3.3229337 1.7615784 -1.8175052 0.47338772 2.9523475 -0.32724905 2.9393682 -2.9614165 0.5887088 3.5997639 -3.1878526 -3.0423262 7.306519 -1.1416073 0.4070879 -0.57139 2.4060967 1.4615675 -2.215615 -3.0344064 2.9045906 -0.111579075 -1.4502057 3.329204 -3.7343862 -2.430555 9.757868 4.2066193 4.4404798 -4.720727 -2.9605029 0.027626276 7.6156507 1.9873024 -7.5302877 3.4439087 -4.074966 12.065346 -6.2319465 2.2154644 -2.4793077 -2.7322114 2.3483245 -4.87136 5.3635483 -3.2168527 -2.2234492 -2.2923465 -0.47333378 1.0443382 -6.2826524 -7.5375795 -0.37686086 6.638035 2.4326503 -4.1773896 -3.9936664 -6.0001893 6.071393 -2.5169501 -0.1248123 4.6640854 1.5273982 8.209821 -5.590653 -1.4626875 1.1367396 6.907436 3.9111676 -1.2983931 1.6392341 -4.8659096 -1.3291806 5.077671 -7.5434685 8.327362 2.7463622 -0.836067 6.0929523 2.654797 1.5104816 -9.233098 4.978811 8.195986 1.2254436 6.4379425 2.1924262 2.4733877 5.597269 -1.0674577 1.1108099 1.943911 3.4394643 1.7457327 1.0885073 -5.2207837 8.710759 -1.3163463 2.4469776 -0.6708729 0.8867657 -3.8942862 -0.38443822 0.37105876 -1.6127136 4.785014 2.167077 3.4267514 -2.5409636 -6.102867 -0.32065743 -8.816144 -1.9216207 -6.1227565 -6.3391705 9.140128 4.0192237 -2.3480144 -2.3365471 -3.905568 0.15528116 3.753315 -0.27337036 -1.46004 -0.06680219 -2.4100778 5.518684 -2.616572 3.6099257 -0.06647587 3.0207627 -4.3649297 0.056830846 3.4260914 -2.4522665 1.8315092 -0.83405995 -0.8355806 2.689817 5.991437 4.18293 4.4947925 -2.222855 -2.105824 3.3510423 2.314023 -0.79820746 1.6107446 4.0888767 6.202014 -1.2380553 3.4601598 4.1191483 5.0171385 4.966745 1.586108 -0.8317019 -1.6689037 6.470638 2.3324232 -1.6594168 -1.0068892 0.2849916 3.2892723 2.2611158 1.2254565 -5.8321176 -3.4281442 0.9950446 6.103432 -7.072085 -0.72433937 -2.8734052 -1.61787 -5.0733757 -2.969533 -3.314807 -0.61791736 2.0661352 -1.4993577 -2.6178105 4.818076 2.812495 1.4627421 3.0101154 1.2212448 3.2811937 0.18422055 -2.7482054 -3.2706156 -7.5185246 -4.958929 1.8404844 -4.923875 -1.5425225 2.4302223 2.798213 -3.7575998 -2.9272854 4.818124 2.554055 3.8035092 1.614877 -0.28440976 5.345384 3.2954586 -7.034047 -0.74200785 -1.2807081 -5.550103 2.874074 -4.723977 -0.83810896 -6.56649 -4.16146 -0.9995694 -3.4651127 6.4682293 4.5774646 -0.7561267 -1.7643113 -2.6003537 4.2989297 7.938016 -3.9033582 -2.1055753 -4.643878 -5.295865 -6.2595377 -6.310127 -5.733887 -3.763375 0.92969996 1.4205824 -7.46665 -5.635831 -2.877661 3.9301755 2.4614513 -0.24501407 -2.1487699 9.177486 -1.0558594 0.5586297 -7.335481 1.7947332 -3.7513564 -1.2622294 3.8034701	17-hydroxylupanine(1+) is an organic cation that is the conjugate acid of 17-hydroxylupanine, arising from protonation of the hemiaminal nitrogen; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 17-hydroxylupanine.
91846911	-2.7521017 5.8122153 3.502604 -0.2708788 0.72530854 -17.517527 2.0288577 -0.7271443 10.515327 3.866263 -0.590683 -4.697469 -7.5353446 4.685976 3.7816615 -1.6227124 4.40062 -7.7226243 -20.280287 9.255529 -4.651026 -14.094071 -9.66571 -4.783852 -7.5773892 2.1845257 2.7661164 4.8719435 1.5171727 -6.018652 1.8328133 -1.4839562 3.2340827 7.8509774 14.077876 1.1348426 -4.1756477 8.409344 2.8220563 0.64316356 -9.513257 3.76189 -1.0776534 1.3388937 -3.2060983 0.296644 -0.28162125 5.7123203 -1.2045673 18.004267 6.364419 -2.300825 8.570699 1.222569 13.384496 0.22231005 -3.037966 8.4962225 -2.4383204 -1.9439628 4.4654026 -6.3731027 1.6812776 4.425059 -5.728406 0.46134165 4.096507 3.5510724 -1.2342583 -6.7264194 1.5613424 4.226889 -9.121444 3.489109 0.2938763 -5.231242 -14.228341 9.245553 -0.9381463 1.7009413 -8.236179 -7.0451517 -4.893903 2.570155 4.497801 -2.1433365 8.137032 2.236542 6.907286 -2.863694 -1.2964585 -0.3790295 0.18377724 3.8861623 -1.3760153 -3.286953 8.414808 2.5398567 -0.38352722 -3.1981673 7.9770207 -0.44622278 -12.092664 -0.716269 7.9563146 2.964807 -1.1668824 1.8736506 1.9121376 4.350267 -6.671128 4.659981 2.9798682 -1.982728 12.3157835 -8.447317 -3.378465 4.862816 8.81974 6.832834 7.7711635 2.1749978 -9.815986 -3.6284885 5.370456 -16.023691 13.742388 7.438698 -10.654058 7.755788 0.063385874 4.8837795 -10.843662 13.569562 18.433416 3.3033304 4.515455 -2.6536517 14.45891 11.655203 -6.0465946 0.12395855 3.227931 3.9275544 19.134073 -6.919011 -7.0241594 13.852621 -10.860407 1.5955781 7.795208 3.0251455 -8.983206 3.893345 0.28858566 4.7237926 15.620548 8.16426 17.078577 -4.3215203 -15.953842 1.0527369 -7.6485868 -1.3697412 5.095903 -2.5385525 23.761303 6.897123 -9.139837 0.22647741 7.0527873 9.707541 7.485967 -1.7735815 -2.4071786 0.816813 12.203008 11.400011 -2.872544 -1.1672814 -8.750935 1.4946771 -9.038385 0.37492055 1.3500112 -2.9407797 2.582416 -7.1106434 2.3496327 -1.0813993 6.8036776 4.5593266 2.4843714 5.056996 0.8526678 6.7045636 1.728485 1.5980117 1.9822819 1.552204 -0.1418618 -1.682064 4.48073 10.877142 3.9080217 -1.042788 -1.3622353 0.17777908 -0.06205169 6.449244 2.3461246 -1.7293987 -6.1820154 -2.7358017 -4.296828 7.5968957 -2.6345282 0.23651484 4.7962437 -5.3888125 -1.4797317 -0.29348072 -1.5379782 8.467896 -3.4805794 -8.040955 -8.264467 2.477348 3.4415984 3.7281 0.26460558 1.7389762 1.6963668 1.6407659 -2.3108811 1.1179407 9.084192 -0.4318136 -11.43793 -5.4012613 -3.0773613 -1.5788453 -1.3376265 -1.8755296 7.4730954 1.8535366 1.3086532 -6.0588155 -2.3584864 -1.6958417 3.170474 3.331251 -5.2334304 5.3067565 5.567305 7.595414 0.33708918 -12.406345 -5.8342023 2.9383242 -5.8786907 -5.271618 1.89013 -0.6382724 1.4325509 -3.1957688 6.5424814 4.4008646 8.259334 -1.6555979 0.5005608 0.9875789 1.3756037 1.0814247 12.558052 12.680698 -1.2648214 -5.7207026 6.486391 5.849608 0.1063323 -2.2379744 2.2331672 -0.13860719 8.389277 -7.7477365 -4.696756 -3.4462557 10.187839 3.3643856 4.793342 -5.7690597 15.4875145 -1.4218299 3.5373738 -13.252862 -1.9819783 -2.942278 7.213277 3.9777706	Beta-D-GlcpNAc-(1->6)-D-Manp is an amino disaccharide consisting of 2-acetamido-beta-D-glucopyranose and D-mannopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, a member of acetamides, a glycosylmannose derivative and a glucosamine oligosaccharide.
91828225	-12.330877 32.254665 19.028 -2.9042556 3.7139645 -89.548225 10.534313 -1.4245532 54.4061 19.836227 -1.6222811 -22.344625 -43.004723 28.218962 23.860088 -14.503376 23.68531 -39.62939 -106.85345 51.595463 -25.876839 -66.65201 -51.08687 -23.041851 -40.71955 9.821547 12.371998 27.909039 6.7179937 -26.83869 10.859304 -8.736665 13.7962675 39.627 76.10699 -0.095626324 -23.377766 46.961517 11.384322 0.2802984 -49.517757 18.69207 -9.099786 5.3224897 -13.718243 0.3417457 -4.673349 32.935474 -5.0962353 95.03278 32.794514 -14.532245 45.749065 8.070481 69.511086 0.048227295 -17.531858 44.027905 -17.673807 -10.791092 19.817398 -33.146374 4.236747 24.901716 -27.962446 -0.5081668 20.33012 17.546041 -2.9669917 -34.0138 3.1274097 21.134361 -46.043858 20.245636 -0.13185462 -29.878492 -77.59612 50.981068 -4.4735126 10.883911 -42.37997 -32.60367 -24.671247 12.996773 25.823528 -10.275569 41.157887 13.18753 36.608982 -15.736662 -5.4020457 -0.639376 -1.7772157 16.205902 -8.56135 -23.717617 39.156998 13.140234 0.18511371 -16.428799 44.060635 -3.0508149 -62.498856 -2.6296546 39.900505 19.01485 -5.388975 5.5498285 8.266178 23.452707 -32.935303 28.795624 17.625801 -9.141881 66.232185 -42.856056 -20.402365 23.622868 46.71617 36.997246 42.937366 16.017141 -52.558125 -16.230885 30.859844 -89.31863 73.63988 36.29879 -55.24093 36.726547 0.2086659 19.03889 -56.083466 75.88571 95.70852 21.007565 23.397606 -15.73502 70.41171 61.89501 -38.283585 -0.860794 17.158459 20.69516 100.79357 -35.914375 -34.6607 74.350586 -57.346928 10.516945 40.127956 19.534088 -43.117393 17.868303 0.11066373 27.004917 83.051285 46.93627 90.13756 -18.831152 -83.993904 3.5258603 -40.544403 -2.4924738 27.68228 -12.266356 126.65941 34.730637 -50.18043 0.027883008 35.82755 49.99603 38.175972 -11.758227 -14.851736 2.1294947 60.280758 57.80601 -14.406325 -9.997142 -48.356236 11.335538 -43.988632 1.4859009 5.5389175 -16.304728 13.808925 -37.218895 16.29344 -4.3677645 29.86333 23.902332 11.004895 30.976168 3.483907 33.765137 7.846563 4.2316093 9.757005 11.4478855 3.6207998 -7.6677704 24.877663 61.569134 24.515532 -5.2669387 -10.940504 2.9666066 -3.0781453 37.13866 8.852692 -12.842674 -34.79169 -18.858368 -23.647306 38.417225 -10.874502 0.36278832 22.739809 -27.404808 -10.746086 -3.2298977 -3.3737562 43.302193 -18.971386 -43.239307 -44.262775 15.142961 20.553982 23.663046 -0.32903278 11.702408 12.26469 5.9621487 -10.091159 7.197253 49.74904 -4.2056375 -63.788586 -28.031574 -13.5858555 -5.672981 -0.7892019 -12.466819 37.906578 11.160184 7.221835 -32.879936 -12.25832 -8.418087 15.359844 15.041025 -28.741005 24.621895 29.240746 37.92899 0.0007676631 -67.09139 -29.561172 16.426302 -31.744057 -30.669773 12.359136 -6.6428514 9.989414 -20.072712 31.799944 26.485554 45.995857 -10.800256 5.030137 3.3488207 6.3503494 4.560721 69.93265 63.89062 -7.596547 -31.36164 34.007927 29.917383 2.5387664 -13.145498 10.115155 1.4173046 45.424206 -41.082577 -26.292345 -17.717993 55.2027 14.923864 23.807072 -26.82898 78.637596 -6.7444553 21.734741 -67.528694 -12.168827 -16.958706 38.515495 17.716448	Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
101956199	0.98081064 6.638372 -0.10431765 -8.484882 -2.6798992 -10.512947 -4.1302953 4.2748747 -5.5743985 3.117384 4.7733526 -13.406856 -0.7056944 1.7817013 -1.5311377 -3.5184543 -2.8807824 -1.4522073 -13.364962 3.1594386 -10.691498 -8.565639 -2.0405786 -11.32065 -6.2454348 4.033295 4.3268723 9.926781 -5.353912 -7.8503575 2.2159512 -7.063488 -5.1668477 6.909226 8.348096 6.218681 -2.4295945 7.276598 -5.920746 6.9063177 -2.28828 -5.4335346 -2.8635485 -3.458388 -9.920169 -0.04852254 -1.9305607 4.3577495 -0.54947275 10.663012 7.5040026 3.048097 3.5693872 4.9246235 5.259068 -2.5503302 5.6613007 2.669376 -1.1991183 -5.1499543 -1.2058562 -13.159677 8.186691 13.043873 1.5180852 1.2175232 5.875591 -0.4896846 -0.15095773 -0.17690769 0.9845639 5.115318 -8.26473 3.5531037 -4.4939938 1.1435223 -3.9111357 4.999611 3.8587666 5.724567 -8.439786 -0.06380233 1.082778 6.1260157 4.3558764 -7.149109 6.2988243 3.4451115 14.921685 -1.6436123 -0.46911845 -0.12954463 1.3436701 -0.6328993 1.8173112 6.7493134 -0.964326 2.0423577 -1.6897054 4.6719913 6.2092767 3.1771073 -6.057176 -6.1770463 -2.3414931 -0.04934062 -5.9003973 6.8746834 -1.2533664 6.473251 -5.0203743 -4.0075407 -9.950647 -0.35003257 2.1880798 -2.034443 -2.5367138 7.1939535 5.724829 8.807888 7.0306296 5.497904 -7.357845 1.4468446 1.0915762 -9.177197 9.583054 13.596136 -3.8409925 1.7592824 12.710981 -1.1507394 -8.425417 5.2504654 7.2647805 -4.888531 -2.033694 2.1272788 15.598571 -2.2277582 -7.7627664 -1.9792529 -2.4775608 6.846904 9.752792 -16.603195 -1.2556282 4.839712 -5.4980087 1.5267231 -1.0618453 -1.453169 -13.016727 6.8878636 1.1948639 -0.51459134 6.2497344 10.1428385 10.822203 -1.5149188 -8.672963 2.601048 -3.2146664 -9.820198 4.513657 0.72143215 10.007456 3.8484843 -4.1831107 4.340896 -0.36075115 13.931988 -0.047448114 0.45670027 -5.5712986 -1.9477549 14.339484 11.824192 -12.042944 -18.195997 1.7625732 0.18342704 -8.10232 3.8473945 7.7409306 3.2679956 -3.8105168 3.0317545 7.395393 10.51748 3.4852407 12.864452 -2.146755 -3.8815613 2.4803054 1.3548021 3.0014346 4.691594 2.020918 0.26569977 -1.5604386 1.569301 3.7429893 4.567152 3.4586124 -5.031736 -0.12676084 -0.6496161 4.9751883 1.9639051 3.8334107 -2.630921 1.1242162 -2.8558378 -3.101501 3.3798642 -5.835525 -1.4198095 6.974616 -4.642064 -3.0253177 3.7487078 -1.8707641 5.0395107 -17.19268 1.0962498 -5.8225183 5.240928 -6.641944 9.571854 1.9046082 4.0714493 -3.6532924 -5.2560344 8.721334 -3.0536237 7.857279 -0.5689404 -6.9067388 -3.525583 -1.9874169 2.0966299 5.103552 -4.4474406 9.728918 2.914999 -3.7033613 -3.583102 -5.8716345 3.968616 6.604106 3.0537708 0.07910262 6.5540085 -1.8145736 -4.030069 5.6820254 -2.895481 -3.3722131 2.7061043 3.5802515 -5.1804924 -1.273824 -3.0946372 4.463408 5.028772 3.7444632 -1.9292154 8.740361 -4.938491 1.494866 -5.7963495 -5.0415144 0.18877678 8.744104 6.654175 -2.0087326 -2.0461779 4.1184015 -2.0602705 -6.795516 2.8312151 -0.8909813 3.34404 12.3404665 1.162628 -3.2160773 1.301003 7.28931 3.2978997 7.4588995 2.7581193 9.259854 -9.65919 -3.2355924 -13.465923 0.05134833 1.6619991 3.725526 4.919143	(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one is a pentol that is 12,16-dimethylicosan-2-one in which the five hydroxy substituents are located at positions 3, 5, 10, 14 and 15. It has a role as a bacterial xenobiotic metabolite. It is a pentol, a ketone and a secondary alcohol.
5281871	0.3592586 3.0736213 -0.671455 -2.292174 -0.08660582 -4.9006395 -3.5084977 1.821274 -3.2448828 2.6685166 7.272692 -4.6308136 3.0296876 5.3083153 3.9884605 -0.89769524 3.8416905 1.3784153 -7.0208488 3.0902135 -2.0174842 -3.1620488 0.25549218 -3.8560586 -0.7032 -0.8878628 2.2380576 6.3159595 -2.0399096 -2.1157236 -0.6480905 -0.96289325 1.1323283 2.1023347 3.411065 3.2408946 2.0711288 0.6612272 1.2581644 -0.3749485 -0.41878843 -0.14056979 0.25200978 -2.8522036 0.6813662 0.7999426 4.2452106 -2.0397596 0.026256785 2.0071325 3.8376188 1.393291 0.6936439 1.2999885 -2.0191126 0.7533523 -5.0511346 -0.9737207 0.25896364 -0.7293195 -0.9700649 -0.1794906 -1.3268292 1.1154835 -0.53828216 0.58833843 0.8038106 0.76972663 0.5817485 -1.3287315 3.3921752 -0.6522662 -1.2679434 0.43940985 -1.832317 -2.504758 -4.451726 5.420885 4.178959 4.9156156 0.93337953 -1.9238702 -0.0666994 0.9206114 -0.09111239 -1.2254931 -2.5185504 -2.3322494 4.7302155 -2.1249323 0.118905835 -2.654055 1.3038415 0.35107723 0.18285996 0.21172717 0.6483328 -0.378277 -4.331837 0.2580337 1.3928822 -3.239787 -3.7068796 -0.99450946 1.1516662 1.601937 -0.93257105 -2.035492 2.3433344 -1.2925079 -2.6291738 -1.494082 -3.0008626 -1.9638598 2.658651 -1.8394039 0.060894445 1.4886796 1.0620418 4.33517 3.0656667 -0.7693939 -0.62059593 -1.223193 4.8928027 -5.2582965 3.0120094 3.347658 -2.344274 1.0214093 1.2245281 -0.16992725 -4.3167295 -0.9599902 3.6942468 2.1077735 -1.1942489 -3.70437 2.9281075 4.0441833 -0.83933806 0.44182956 0.42625964 2.1920273 4.995005 -5.234001 -2.1341548 1.3051515 -2.9983428 -0.7464911 3.323109 -2.0570855 -6.7834597 1.5358546 -0.30854422 0.65072256 0.99894106 0.5693966 1.2945449 -3.1791022 -2.0037577 2.1579595 0.9958228 -1.7996445 5.4272633 -0.4020857 4.465377 3.7093725 -1.2522109 -2.5081887 -0.7151041 3.1120212 2.4924283 -0.14447413 -0.043963425 0.40323865 3.030775 -0.76722825 -2.3727949 1.5161102 3.1150985 -1.7826625 -5.787705 -2.356442 1.3186812 -1.1027936 -4.0454144 0.16120122 -1.412314 0.37778157 3.7449565 1.0345982 1.9621139 -0.30287027 -1.6835661 1.7666981 4.3979716 -1.2589812 0.8251452 0.05993405 1.4720249 -3.377317 1.3412453 0.8336454 -0.33721006 -0.5410534 0.09805749 -2.1183443 4.156359 0.07340646 -0.8953797 3.9732044 2.2815802 -1.4712735 2.6772041 -1.6997384 0.21289155 -0.19676714 0.17518537 -2.4477198 1.0280721 -1.2745653 -4.092808 -0.49304014 -2.959269 0.7940962 1.6599085 -1.0049655 0.33625185 -1.3244892 2.394863 4.7971115 1.9193001 -1.2370924 -1.9451555 -1.2502311 -2.2932189 -1.109969 -1.3071817 -3.3179088 -1.0955591 -2.4974318 -1.1686606 -0.78588104 0.54015505 1.0420147 -0.9678998 0.640647 -1.6163446 2.8046706 1.0661638 3.7797105 1.3764278 0.71217763 -1.3920197 -1.4941475 2.3831785 -2.5716317 -0.65407455 -2.8496726 0.5376879 -3.9098732 -3.6790757 -0.041058086 -4.324856 1.184269 2.6864624 0.64283866 1.7678499 2.170011 0.66055715 -2.0377252 -0.23490493 4.7084603 1.8971196 0.0430391 2.55992 4.473664 2.1130316 -0.6027323 -6.0124865 -1.1593823 -3.239429 3.3836455 3.2457647 -1.7113656 2.1716664 -0.15437147 3.508485 2.8664212 0.12506406 0.8875605 2.1189353 0.33859512 0.69379824 -0.88924426 1.1434551 -0.5490293 2.1580992 1.6816281	3,4-dihydroxycinnamaldehyde is a cinnamaldehyde that is (E)-cinnamaldehyde substituted at positions 3 and 4 on the phenyl ring by hydroxy groups. It has a role as a metabolite. It is a member of catechols and a member of cinnamaldehydes.
5312396	3.2131696 3.831287 0.8177385 -3.9412992 -0.5866301 -3.168673 -2.88385 2.609956 -5.619527 4.0758724 6.064329 -4.658803 3.2771497 0.16696277 0.49198788 -3.4287658 2.5468287 3.2639217 -7.325173 1.4901129 -1.5458207 -2.7528188 0.04495901 -6.8990374 -2.7477884 2.7659347 2.0281184 6.532039 -3.643641 -4.5380116 -0.5226369 -2.4672859 -1.3464583 3.667563 6.752412 4.936859 -1.2674665 5.972031 0.48621053 4.0811276 -0.2548167 -4.062125 -0.1653648 -0.61437774 -4.8965993 2.4163594 -0.54332316 0.8312684 -1.1418312 1.5368792 4.3758135 3.3720593 3.1088667 4.164589 0.6399114 -3.3245316 -0.8047869 -0.33626086 1.3408153 -2.8873694 0.13792938 -5.46487 -0.49289742 7.315156 2.141876 1.0629632 0.8138353 -0.44643545 2.900362 -4.1937933 2.8351376 -1.3108499 -3.514125 1.3201966 -1.0058128 0.48972607 -2.1558554 4.480454 1.6883332 1.8391246 -2.8042688 -0.18715991 0.7015902 6.4914527 1.1655545 -0.85888267 -1.5147865 0.085995734 6.479341 -3.7748783 1.9342543 3.2557852 4.41898 -0.5199213 -0.7664471 0.07181367 -0.24929687 -0.43277133 1.1153353 2.6198654 2.7514071 0.89181525 -3.5743446 -0.89927197 -4.5130653 3.8216264 -0.50341374 0.7777274 2.176428 4.2378836 -2.475044 1.6068739 -6.274034 -3.0857904 -0.90620434 -0.018160077 -2.7489219 4.507348 3.49451 6.0133986 7.096855 0.46235093 0.6883847 0.08480133 3.920163 -9.705863 4.886702 6.550376 -1.2708266 4.457878 6.1792407 -3.707254 -3.1558583 2.3317664 4.4405065 -2.3480084 2.064787 0.8394533 8.446002 1.941753 -2.468105 0.76383615 1.0252304 2.912265 5.9251456 -9.507481 -3.6129565 5.6880445 -4.1470976 -0.44062144 -0.5090071 -1.163287 -5.375252 1.9528435 -0.5866253 0.30597216 1.220218 5.5038667 8.751302 -0.92862654 -7.2806253 3.4852922 -1.3176894 -3.4358673 4.974595 -0.080011636 3.1638293 6.8952494 -2.7167182 3.344548 0.8818034 5.769789 -0.14128768 2.2568018 -1.589315 1.5843855 8.143585 2.5567474 -4.883323 -4.419165 1.7367942 0.6394834 -4.1311493 0.104489446 4.1404924 2.5317557 -3.3373802 -0.5922334 1.7458323 4.125622 2.1459918 7.3061833 0.46164018 -1.5780799 1.5919256 3.0717142 4.020714 2.7065377 4.0828605 1.3155626 -1.4541264 0.79402715 1.040142 0.93285 0.31310913 -3.6602123 1.3893872 -2.1867034 1.8290482 -0.5472673 -1.7800242 1.57399 4.479993 -5.436505 3.5292022 -2.557997 -1.8326871 -3.7882905 4.7004895 -2.1006203 -2.2173505 5.996021 -4.0423756 3.0173974 -9.683591 2.5971045 -3.9378855 0.057259336 -3.0992093 3.3100643 1.9465746 1.3877003 -1.0818177 -2.6472235 0.86389834 -0.44295284 4.6726475 -1.8300816 -3.8609145 -3.2686536 -2.022157 -1.2910068 1.0041378 -1.4209107 0.22243702 2.4847336 -0.11139083 -0.21229927 -3.2781453 5.0563364 4.8053503 0.282479 -0.87861943 0.9111913 1.4278498 -3.066576 5.633969 -2.1801128 -4.9998755 -3.9403272 2.1085393 -4.285729 -2.2688892 -2.7282023 1.2194451 1.4313529 4.1207285 -3.0729086 4.989522 -1.4299512 -3.2024145 -1.8933668 1.3612926 2.176256 -0.8538085 6.349904 -1.645075 0.47973186 3.6240506 -3.222369 -5.0882635 2.7689245 -2.0410376 0.066953585 4.34014 3.27175 1.348103 -1.0386108 4.4032507 4.3647823 5.014553 0.9568097 2.6485028 -0.32122377 1.5909516 -2.2509325 1.7462828 1.0056726 2.761702 2.7445688	(3E,5E)-tridecadienoic acid is a tridecadienoic acid with double bonds at positions 3 and 5 (both E isomer). It has a role as a metabolite.
9548902	6.531036 5.7260838 -0.7665986 -4.548048 -1.9886456 -9.916625 -5.0781865 3.8169587 1.0696565 11.670465 9.000689 -9.204753 -2.5711594 8.043741 2.6988432 -2.260739 8.214598 -3.9138608 -13.201797 7.6947293 -12.352654 -11.367165 -10.622949 -5.8970184 -9.895244 5.390659 5.4755974 16.687304 -4.715428 -8.727456 -0.9049125 0.4682635 -2.978669 10.57174 12.45379 1.4972826 -3.040042 8.855259 -7.232542 2.3862367 -8.466785 -1.3855813 11.706419 1.7795572 -6.7964253 -1.2942946 4.6512384 -0.7889846 -4.334121 9.295755 6.4904165 -2.699775 8.791072 0.20572904 3.521711 5.42894 0.22958389 7.9420195 -2.1519918 -2.7788675 7.930648 -7.426646 -1.1191655 10.70401 -5.6835666 -3.0116487 4.1158357 5.052827 3.367928 -5.5729117 -4.168423 3.0719087 -7.803808 1.0383588 2.8014371 -8.001848 -5.938177 10.453532 5.933011 6.157188 -4.4119754 -4.881962 -3.9110138 9.829875 3.2890952 -8.508153 3.8929806 -2.0741227 15.31082 -4.4463906 5.049647 -0.24230252 -4.6671104 4.499947 -3.5619693 5.659423 2.560709 -0.74211806 -4.8820715 -0.37678182 0.122742206 -5.2737703 -11.61334 2.0014982 6.0535674 5.043339 -10.152443 -8.1132 -4.936308 11.013713 -15.275297 2.8786268 5.442368 -1.3995221 8.872542 -6.6638055 -0.78379613 1.2857996 4.664159 13.143594 7.752685 3.0024657 -8.014005 -4.348112 7.8926864 -13.547478 13.607898 4.9212966 -5.3388224 10.169099 7.2778015 0.36876985 -10.359377 5.163985 8.894645 -0.20130284 8.670067 2.2397246 12.54643 8.687875 -8.527122 1.43508 3.1222873 6.514575 5.804604 -5.7308974 -9.227449 10.1892605 -6.6506734 0.648399 -0.41294575 -3.142816 -5.2308617 1.0611877 4.1793394 -2.8880746 10.040532 5.918258 10.537096 -3.5966606 -11.281537 1.2003695 -10.462979 -4.147841 -9.713065 -4.7788916 11.490199 3.7275324 -9.7555895 -2.917988 0.13091685 5.855902 2.379513 1.9260619 -3.3905213 -2.8954406 5.804466 14.404297 -5.682412 -1.8688592 -1.7344879 8.932365 -8.693574 2.1988559 6.7672753 3.0387971 0.4289744 -2.1933694 4.0217123 5.478736 10.575263 11.97989 5.4430647 -5.9713326 0.44743037 3.2973545 8.387161 3.2416894 2.9308646 3.6631908 2.1712973 -1.5698946 9.965864 11.08449 5.1442595 5.118552 3.094347 0.5853376 3.1312222 9.173639 -0.45022145 -2.3112063 -7.374795 -6.3950415 2.4852664 3.2929528 -0.01354605 -6.018847 -1.8731079 -1.068128 3.3803089 -4.650025 -6.5219254 2.7723234 -1.8013413 -9.933543 -6.178162 3.8952756 -0.64798534 7.8065925 -0.76683944 0.14404568 1.6102698 0.7639233 2.9033065 3.8075814 7.8979087 0.77349895 -1.7236885 -8.883922 -5.192143 -1.700888 -4.0743437 1.9426471 -3.9564059 0.9215804 1.4702799 2.9112191 -4.413188 -4.8562183 6.814295 2.5820436 -1.4726992 3.761273 -2.5172038 7.076504 7.1245356 -6.8555737 -1.059895 1.4838517 -4.305378 -1.2726382 -3.5986626 1.2928126 -3.1293125 -4.542865 3.4987879 -0.6283939 8.837993 -0.39997882 -2.5425496 -2.6666334 -1.5800959 8.105527 13.098982 0.3494223 -1.1413591 -4.7935114 -0.19183356 -7.7629905 -9.3796015 -4.0893764 0.63438195 0.69854844 6.776588 -10.770475 -10.426536 -2.4449248 14.076796 4.2664523 8.144696 -3.7811494 15.677817 -0.12162095 -4.1570964 -15.092199 1.3751712 -1.4874719 5.975983 6.416488	Taurochenodeoxycholate is an organosulfonate oxoanion that is the conjugate base of taurochenodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It has a role as a human metabolite. It is an organosulfonate oxoanion and a cholanic acid conjugate anion. It is a conjugate base of a taurochenodeoxycholic acid.
11277770	3.054237 6.9908266 -0.77306867 -5.894822 1.0464423 -10.561548 -8.002155 4.4659033 -8.748714 5.3238873 12.134125 -7.425721 6.4791484 7.0308046 5.8858266 -3.9711485 5.345281 2.981404 -12.1814995 5.6775784 -3.612874 -5.050549 0.22453278 -9.065611 -1.0166157 -1.4312391 4.253678 10.601833 -4.3670936 -5.1720743 -1.9431515 -2.0220678 1.1704794 2.6278534 5.1105137 5.6423426 5.1937995 0.72149694 2.1747837 0.607907 -0.40136996 1.7154589 1.9092242 -3.7953513 -0.77550507 0.60707843 6.2443895 -3.2152717 -2.3489063 0.87912774 7.8267875 3.8745768 0.5801053 2.8249547 -4.107348 -1.3113393 -7.2199087 -3.6228442 -0.055528343 -0.91889954 -1.2638808 0.2639418 -2.130419 1.1933093 -0.5748802 2.516232 0.45281833 -0.36180007 1.0537537 -2.1697335 5.243015 0.39187804 -3.1394951 1.2811028 -3.3629696 -2.9713786 -8.356747 7.8997884 6.760197 8.495334 1.62642 -2.4549909 0.42287865 2.6544971 -1.1587527 -2.2240903 -3.4513392 -4.1796746 7.9934306 -2.401 1.1887791 -5.7040453 2.3486195 1.2305866 -0.27680117 -0.1881846 0.12517244 -1.1522406 -9.471851 0.36853394 0.2447568 -4.0770693 -6.2952323 -2.5870097 2.8829093 4.174694 -1.3986596 -4.196939 3.4107714 -0.18474132 -2.702806 -4.137994 -6.552758 -4.9955583 5.3968544 -3.5912137 1.2716703 4.5078073 1.7781959 7.809651 4.366056 -3.2217607 0.7702847 -1.4094825 9.590007 -9.532543 4.712944 7.7436194 -1.480555 2.8019836 4.426912 -0.10615639 -7.971361 0.63088185 6.2872214 1.130529 -2.5733664 -5.5888596 4.1225653 6.1611633 -0.21243207 1.0377462 1.655211 3.796815 10.013435 -10.513182 -2.920677 2.819276 -5.93423 -0.8185399 5.8723106 -4.980619 -10.671972 3.4071896 0.44566202 -1.4455823 -0.26128852 1.4312093 3.550503 -6.744328 -3.4851532 2.344635 1.3227046 -3.1576905 9.036276 -1.2074103 8.620366 7.9623156 -3.1447146 -4.2841206 -1.8468816 4.2502165 4.455055 2.0026166 0.5575837 -0.25447986 6.9121075 -1.3773087 -5.379691 1.5403354 8.76342 -1.455729 -9.833933 -3.626532 3.0760827 0.788955 -8.996821 -0.09206625 -3.6274796 1.1760726 7.92319 0.7722352 1.8647852 -2.5298262 -2.0528202 2.113612 9.350771 -1.1818597 2.037833 0.5287755 3.0840385 -7.257373 0.9665146 1.027323 0.59637314 -1.5931555 1.8437965 -5.156055 8.689859 0.075344086 -0.9866049 7.739374 5.3410916 -1.4758098 6.2028265 -0.66573036 -0.33653283 -1.1780988 0.6055197 -4.1527896 1.8118554 -2.3253784 -9.159997 -2.389629 -7.3506775 3.7724884 2.473009 -1.3623667 0.86207175 -0.58329844 4.208974 10.03253 3.2879972 -2.763064 -2.8702345 -2.0269675 -4.569335 -1.9834146 -1.3641574 -6.6547494 -2.2812908 -3.444458 -2.0269287 -1.7205329 -1.4986008 1.4220965 -0.39740354 1.1895238 -4.49461 5.2981334 2.7091668 7.315969 2.4011137 -0.39164147 -3.7452698 -2.6995034 5.5726833 -1.9586817 -2.9548268 -7.546807 0.4632991 -5.889144 -6.7123575 1.0121584 -7.154698 1.1222543 4.063853 1.2314976 2.5964866 3.3973746 0.24568067 -3.0059764 0.4710933 7.723848 4.7149444 -0.48706797 3.1799026 8.585772 2.27537 -0.4120379 -9.796927 -1.815663 -5.5493994 7.266144 3.1766393 -0.91732496 5.136518 -0.22595865 5.8172007 3.6878543 2.203903 2.7579958 3.363265 -0.3394619 0.80579674 -2.2866042 2.0775204 0.51215374 3.5121174 4.4041395	1,7-bis-(4-hydroxyphenyl)-2,4,6-heptatrienone is an enone that consists of 7-oxohepta-1,3,5-triene-1,7-diyl moiety substituted by a 4-hydroxyphenyl substituent at C-1 and at C-7. It is isolated from the rhizomes of Etlingera elatior and has been found to inhibit lipid peroxidation. It has a role as a metabolite and an antioxidant. It is a polyphenol, an enone and an aromatic ketone.
91862458	-0.9021908 5.6632094 0.06274611 0.12178087 -0.9944779 -18.551756 0.4388538 -0.15947865 9.824212 3.9260738 0.36392942 -4.6931605 -7.775502 6.9978366 4.926793 -1.6872886 3.9660687 -5.766066 -18.923454 10.411784 -6.6101284 -11.406512 -7.7684045 -4.9181285 -7.3880587 0.80379915 0.52450377 6.1606665 -0.80844414 -2.2798007 0.90228474 0.13383451 3.0403879 9.367316 12.790378 1.3190106 -3.7653239 7.6530733 0.20396861 -0.5318655 -9.763149 4.218528 0.47821385 2.4950833 -3.2129798 -1.0082414 1.6682856 2.2806413 -3.697286 16.577894 5.471109 -1.6171772 8.220921 2.282319 9.769684 3.468708 -5.5291643 7.965291 -3.542598 -1.7222437 4.840042 -6.687799 -0.3880499 5.797761 -7.4557357 0.0034023486 3.7471013 4.4716268 0.8623117 -5.506689 1.366926 2.508277 -5.7133 2.507978 0.3068077 -7.1644344 -14.569315 11.21089 2.6011808 4.701208 -5.5926795 -7.787126 -2.8346808 3.453723 2.944597 -3.406002 2.8504362 2.2811723 6.557561 -2.7609901 -0.4813195 -2.0706098 -3.4943025 3.5074933 -1.8335702 -3.3870153 8.318562 -0.4734299 -0.59689593 -3.092368 4.153065 -1.7307559 -11.3870945 -0.0152719915 9.177279 3.3852746 -3.1231444 -1.5636003 1.0041425 2.848815 -8.885962 4.3540244 4.280044 -2.0045686 11.199601 -7.16515 -2.180169 5.7777987 7.610501 8.341214 7.9485188 2.2525456 -9.505176 -7.0422873 6.1574035 -14.140008 13.215993 5.8551197 -10.81157 5.7321258 -0.26115596 1.9875416 -8.228034 11.55067 15.908765 3.4728894 6.955258 -3.273741 10.908912 10.245701 -6.0182495 -0.31343386 2.8373284 1.8979183 17.033037 -4.9248214 -7.2379017 11.535076 -7.97357 1.2665305 7.620909 0.40063515 -3.0798218 -0.0739429 0.6284839 5.7733455 14.746263 5.2630053 13.400393 -3.4603276 -14.2486315 0.73021924 -6.7111917 1.5941923 2.336224 -2.8394127 22.592682 5.025271 -9.520085 -2.6339195 8.347343 8.645374 6.804446 -1.077282 -2.483894 2.216457 10.152327 10.256331 -3.1001616 -0.052829333 -7.803909 3.782789 -9.973906 0.16283402 1.9888718 -0.71347034 3.6735287 -6.576459 3.2553835 -0.9476658 6.641551 4.7519393 4.3174696 6.330024 0.19323803 3.9211693 4.5258846 1.5261405 0.7156799 0.12366168 -1.0910614 -2.6356897 6.4390707 11.774756 4.7558475 1.7067783 -0.39750993 1.6227827 1.2414614 8.134237 0.51476794 -2.0400224 -6.916731 -2.3333926 -1.562882 6.258149 -0.601088 -2.0959246 1.583346 -5.368133 -2.8595781 -3.174607 -3.3605058 7.8263683 -2.1820567 -9.468647 -6.3126936 4.666407 4.2555804 2.469271 1.679462 4.696109 2.579086 3.4593923 -1.8614994 1.3131824 8.783204 0.5188564 -11.061138 -4.63945 -3.412313 -3.1104717 -2.6373358 1.4162912 4.843988 0.991286 3.866588 -5.6161833 -3.441994 -3.9569557 2.7789016 3.392729 -5.0311127 4.8544755 3.005239 6.895387 1.3689647 -12.3781595 -3.3910794 3.6552641 -5.7066164 -4.0765634 2.617902 0.62666297 -0.55661035 -5.043818 4.7006116 3.5499513 5.971925 1.3721837 0.6470076 -0.47171766 0.5976367 3.7719004 13.275272 8.988494 -0.27237532 -5.8720183 4.6545215 3.4664872 -1.3611729 -3.676688 1.6575799 2.3847625 8.5920515 -9.213159 -3.4299107 -4.287861 10.132937 3.2109067 5.3805246 -7.5382123 14.992228 -1.9528855 1.2976836 -11.98068 -1.7499074 -5.1925454 8.032106 2.995289	Beta-D-GlcA3S-(1->4)-D-Xylp is a disaccharide derivative consisting of 3-O-sulfo-beta-D-glucopyranuronic acid and D-xylopyranose joined by a (1->4) glycosidic linkage. It is a glucosiduronic acid, a disaccharide derivative and an oligosaccharide sulfate.
2817424	0.66004825 5.717701 -1.0536919 -2.7147157 0.349939 -5.075944 -5.6443996 3.7074752 -1.1935525 3.365076 6.8638506 -6.1199036 0.71942353 4.665392 2.8521495 -3.7572813 0.29837024 -0.17511153 -7.5374336 4.7297144 -4.5373907 -3.3341446 -3.0024757 -4.9230704 -3.5676763 0.4872787 -1.2746185 3.7798047 -3.3252964 -4.833536 -2.4772813 -0.070752695 2.7568526 5.3686414 1.591187 5.096557 -0.20081611 4.2174096 3.1586995 1.503872 -2.308537 -0.24794787 0.007718295 0.821069 -2.0248384 0.5606417 7.2028046 -3.9533942 -2.4525542 1.5756861 6.062799 -0.010902569 2.4927313 5.456704 2.165334 -0.15333983 0.1500796 -2.048077 -3.0628197 -0.3326978 -0.30801773 -4.4481626 0.035164088 2.550139 -1.1887928 1.8715351 1.5521054 1.9387903 -1.3931831 1.9701095 2.1045382 -1.9770981 -1.8413401 0.58950347 -2.8601532 -1.8102012 -4.6115975 4.6577973 5.963356 2.5008807 -2.0405598 -4.6605587 1.213645 2.2725441 1.3512716 -1.3449993 -0.7362429 1.9497299 4.8063464 -1.6322117 -2.9924545 -2.3567915 0.4912277 0.7745168 -1.1223168 -0.4301738 2.289643 -3.6624951 -1.4856592 0.93173295 -0.30772087 -0.95500076 -3.0659451 -2.3285825 0.104116485 0.8274213 0.55473703 -1.0059837 1.9422446 2.0028505 -4.7446933 -0.07065436 -3.1393704 -1.0917034 2.2826555 -2.538694 -2.3925428 0.1644508 3.204718 5.9193187 3.3340182 -0.06544648 -4.9559836 -5.4042997 5.493648 -3.595795 6.169631 4.315556 -2.9215457 1.7576815 1.485743 -1.4166071 -5.8030396 4.3822546 5.684449 2.7243679 0.117457554 -4.810401 6.097816 4.769176 0.91544414 -1.4696841 0.04856485 5.970126 8.670168 -3.7947905 -2.144978 7.0854893 -4.853163 -0.5511151 5.0558095 -2.3299344 -5.574689 -0.3544469 -1.726718 -0.4139641 2.7253394 2.6278956 1.0392557 -3.995564 -3.9800677 0.6773368 -4.2579803 -0.82132435 4.3114653 -4.5792103 9.486921 5.0859823 -3.3854263 -2.0706677 1.7313653 0.055907205 5.762591 -2.0084937 3.1566763 0.041734755 8.6765585 1.8018651 -2.313547 2.3730602 2.7310925 -2.7899873 -4.4428153 -1.156987 1.6280336 2.7411518 -5.5768366 3.0883222 0.85753524 -0.21951976 7.424668 1.399998 -1.1946555 -2.7835345 -5.437076 -0.6260651 1.3868712 -0.41081348 0.96801305 -2.3224354 -3.059499 -5.690251 1.1628703 4.8597107 -1.6614931 -0.3743561 1.6316521 -1.8409761 4.640047 3.024 -1.9895493 5.715988 2.6593843 3.777936 4.559826 2.1822007 -1.9847698 3.4644332 -1.2951504 -0.29909116 0.52165455 -5.6006975 -4.552685 -1.506335 -5.777544 -0.7494226 9.191736 -5.146668 2.0341234 -4.0162845 1.6654999 6.9491057 1.7342898 -1.8187373 -0.3852691 2.22384 -0.6917201 2.7833228 0.7891083 0.13024585 3.1454105 -5.8631263 -5.774923 0.40007418 1.2071288 -2.6860294 7.642681 0.06323044 -4.745551 0.81180334 2.4582846 4.299377 5.5132723 -1.7530577 -4.6170917 -0.9726168 5.5991125 -5.469219 -0.3050844 -8.144796 2.2516785 -3.2956254 -3.1947086 3.3259737 -3.9973197 -0.9134176 0.11895936 1.6949767 4.0928693 3.837644 1.266492 0.81455654 5.305658 8.4287615 9.721772 -3.0611897 3.9806428 0.4090348 0.28139985 -1.9734402 -5.395805 -3.7756028 -1.527577 4.2228765 4.108388 -1.6727557 1.6201392 -0.60921794 3.7581995 0.078013286 6.6720448 0.7032857 3.854956 -3.0252755 5.3075643 -2.4376063 0.979673 1.0758317 2.6300128 1.5543144	{[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid is a member of 1,3,4-oxadiazoles, a member of furans and a C-nitro compound. It derives from an acetic acid.
5455	-0.60980403 2.0424712 -2.2307417 -0.05108699 1.5565522 0.209391 1.7496222 2.0575254 -5.6070213 5.8452916 5.0543094 -3.177222 2.4812834 -0.6329269 4.362882 -2.3051283 0.28523302 -2.0338933 -5.7137966 5.4491167 -2.0729368 -1.1613901 -3.863413 -3.1558542 -0.46384794 3.407814 1.0064335 1.3256953 0.94527227 -8.837891 1.0045257 1.8222313 -5.2259073 7.8264294 5.3084865 0.63886523 -3.0443761 7.0462995 0.9301971 -0.664567 -0.95366454 0.26023018 0.53194296 0.22979957 -1.4195137 0.88803905 1.341593 -3.7290049 -1.6623858 1.6312466 4.526942 -4.456147 3.6897852 1.2105331 3.6212757 -0.19985332 1.7210368 -0.39541093 -1.8377708 -0.5002622 -2.4845226 -0.030379593 2.8178296 8.526902 -4.37369 1.9654024 -1.5194666 -2.4555733 -2.4275343 -0.76518726 -1.7701913 -0.5098381 -6.3245215 1.6945953 -1.6094182 0.06591358 -1.2692412 -2.474132 3.7234745 2.205044 -0.81907094 2.1185281 -1.0893288 3.7198455 2.8487637 0.091511585 2.588408 0.94945097 -0.2665621 0.16146709 -0.5705654 3.7450023 -2.064907 1.9317636 -1.4900591 -0.94841695 -0.40908468 -2.203102 5.268509 -0.5730647 -0.32798803 -0.9162159 1.4875783 2.8336308 -1.4560901 2.175209 0.6913221 -2.467482 -3.0670152 4.2438693 -5.4545345 -0.19480123 -6.224032 -2.9962606 -2.0745301 0.17739268 0.8917278 5.2033744 -3.817597 2.7607021 3.0309753 -0.6151886 1.4502395 0.6550777 3.1890051 -5.4480467 6.990662 1.3566024 0.472429 4.95745 6.941918 -2.8199015 -6.400979 6.9360757 0.26497552 -1.2072623 0.7156023 -1.4370959 1.9221938 0.43780667 -3.0832887 0.90358496 -0.015449338 -0.63736284 1.4495231 0.29187888 1.1833022 1.6878219 -3.1837473 1.944033 0.039435282 -1.7498579 -3.2918243 2.6756947 -0.36610675 -5.65726 -1.5667245 -1.4839513 3.25607 -3.867659 -3.2699971 -1.0864527 -6.461985 2.3577948 1.1165527 -1.3612978 5.0762053 8.01063 -2.3003287 1.6821681 1.2619325 0.6591679 1.7869971 4.1734223 1.9935818 -2.816205 4.4765944 3.0202534 -5.003044 -0.3845392 2.1597364 0.3943199 0.032826062 1.9038242 1.4040571 -0.96594256 -4.4078026 2.2749789 -2.0840042 -1.0399525 3.7673514 0.6531582 -0.40329337 -0.19570716 1.15222 -1.4653785 0.8879086 0.13201979 1.898597 3.3281326 2.7376175 -2.948862 1.669327 -0.2740788 0.05995977 -2.0046897 1.2521135 1.2744354 -0.19079345 1.3831606 -2.0005925 4.216611 6.305912 0.8951986 5.146944 3.909349 -1.8946282 4.449482 -1.3395122 0.26646805 -1.375066 -1.7100656 -1.3055861 0.7428236 -3.9212575 0.35041606 2.0405796 -0.4158598 -0.24289389 -0.2404589 3.3188257 3.0557692 -3.0073063 -1.5083963 0.27828503 4.6799364 -2.8028576 -2.2692618 -0.815226 -0.32823816 3.2890465 1.5647376 2.2927501 -1.857606 -5.5573263 -0.31881395 1.8952259 -0.70279056 -3.3126593 1.7180966 2.6824152 -0.72592974 3.8091226 3.1290743 -0.18630758 0.59049034 2.8051198 -3.3739138 0.65263456 -1.0788355 1.9182546 0.27169853 -3.5803883 -2.6189175 -0.7069708 2.5053387 4.4869385 1.4852585 4.9820724 4.8346543 -1.5919733 -2.7331417 4.015659 4.109419 3.3125339 -7.06378 -0.36939013 2.2964056 1.849736 -4.9252963 -3.91392 -2.6994133 -2.496557 2.1543667 0.61499786 0.48533466 5.119159 -1.0410082 1.3214383 2.185912 2.779053 -2.2829516 1.663209 -1.662695 -0.27627248 -5.72086 1.8961834 5.049146 5.296662 -1.5214195	Thiram is an organic disulfide that results from the formal oxidative dimerisation of N,N-dimethyldithiocarbamic acid. It is widely used as a fungicidal seed treatment. It has a role as an antibacterial drug, an antiseptic drug and an antifungal agrochemical. It contains a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.
91590	1.9329503 2.929625 -1.8719282 -3.6464083 0.5684226 1.3033808 -4.443054 2.280671 -1.9368469 5.0366836 6.9112105 -3.4868255 1.3017817 7.8644547 2.2536805 -3.178139 5.486943 -1.1071995 -8.493725 3.3186784 -4.739124 -2.860768 -2.6898863 -4.659058 -6.2467184 0.39310443 2.0301418 8.162356 -2.1363049 -2.534869 2.019864 3.2821388 1.5852813 10.30356 5.710578 3.5266645 1.7472296 1.3419877 1.6968964 -2.150959 0.6917522 1.4785607 -0.5324659 -0.4513362 -2.2814462 -2.366988 6.71537 -3.294919 0.41342944 5.1405206 3.4561543 -0.057103008 4.690024 2.2715554 3.9289446 3.9791336 1.0489736 1.0277483 -3.044095 -1.999041 3.18839 -3.0744805 3.6035535 5.842252 -2.1110578 -3.2033634 1.0640235 2.197079 -1.1510011 1.7533743 -1.4295974 1.2035073 -7.933052 0.83116704 -0.9603219 2.5406067 -4.3016872 2.163628 3.9075935 1.9437275 -3.5682142 0.0754967 1.8805342 4.0948415 0.012122434 -1.2969825 -0.15941966 -0.6115 5.1118803 -3.1911807 -3.7281134 -3.094304 0.8595856 3.283922 0.7874671 2.6096096 0.59871686 1.5911157 2.0302007 3.3833373 0.7421596 -1.8340329 -1.3327856 1.170801 1.4199351 -0.268666 -3.3054938 1.3985231 -0.7882872 7.6319 -6.708038 -3.0751114 -5.054267 -4.6749125 1.4439609 -4.1230435 1.5741644 2.8677661 2.3427799 5.679766 2.3229043 -1.1974288 -1.9911448 -1.7667176 5.1280966 -4.0255527 11.47673 1.4502604 -3.0721533 7.4356346 3.1642275 -0.6851692 -7.8483305 4.3025055 3.9852202 -0.66867787 -0.8356586 1.5226381 5.5372815 5.0110626 -4.7883472 -4.574287 -0.8904443 5.622379 2.3389127 -4.9144864 -5.0642443 5.9128385 -9.371902 1.5874059 1.2385185 -0.6104082 -6.7545295 4.193 -1.0349061 -3.262595 0.12838668 2.4720488 3.2410936 -5.962553 -1.3587312 -1.0209862 -8.247142 -2.7728252 -0.91241264 -1.8709567 5.1069307 5.9156322 -0.6103379 -2.5815604 0.26354906 -1.4955148 2.7529998 -1.2264807 1.0504899 -3.1371748 3.1560824 3.69257 -1.1438292 1.0678946 3.0417929 -1.2762551 2.6066902 1.7963115 3.5565925 -0.60287905 -0.366332 0.36499888 0.47614378 -0.13407859 5.362395 -0.47521672 -0.9669636 -3.927027 2.1658993 1.1730024 -4.125242 -4.599522 3.3114002 -0.502638 3.4814973 -3.2170498 2.2917469 3.2623987 -3.8468702 3.7616878 -2.4228761 -0.30493948 4.990749 0.53343475 -0.097393185 4.834674 2.574479 5.596594 2.961866 7.593591 0.09156048 2.3428538 -2.6506822 2.7046149 2.9851258 -8.646551 -3.4320595 -0.5512227 -5.3569655 -1.2425809 3.2772303 -5.2134843 2.4577682 0.657677 -3.5258167 2.8700364 0.51687586 -4.3324065 0.8008974 4.3479943 1.9483031 0.32839352 4.5113497 -0.84525836 1.7683783 -1.4503589 1.5792085 -3.6110935 -1.2653348 2.8221712 3.970614 -0.1746453 -0.8717705 0.6272208 1.6477381 3.8253572 6.642466 2.1993895 -4.294898 0.8937509 3.379937 -3.9107502 1.0009109 -1.6569604 -1.136735 1.608007 -7.4775352 0.77275014 -2.7500083 0.96697557 0.7885703 2.3478272 5.64936 3.7232451 -0.15724707 -0.8963611 3.244391 2.994422 7.5320497 -7.436903 1.3207235 0.4175396 0.97679085 -1.3694078 -4.3554506 -3.448348 -1.6969588 3.662251 2.9286487 -0.9891561 -1.2295649 -1.6898422 3.43419 -1.6165131 3.8223448 -0.6920647 5.347126 -3.8695593 -1.5515076 -6.4430976 -0.19260344 6.5645638 -1.7852756 -0.58266646	Irgarol 1051 is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying a N-tert-butyl, N'-cyclopropyl and a methylsulfanyl group at position 6. It has a role as an antifouling biocide, a xenobiotic and an environmental contaminant. It is an aryl sulfide, a member of cyclopropanes and a diamino-1,3,5-triazine. It derives from a 1,3,5-triazine-2,4-diamine. It derives from a hydride of a 1,3,5-triazine.
101173	-0.21144551 2.0427027 0.70473987 -3.298803 0.4185322 -3.5219624 -0.24266362 1.4629937 -1.5439012 0.88831186 2.477106 -3.1190886 -0.35223576 -1.4630302 -0.93680227 -1.3521943 -0.702211 -1.0238163 -4.4319086 2.7491038 -2.7717156 -2.5695043 -1.3851365 -2.4525468 -0.7397734 1.0652136 1.6282768 0.25393483 -1.1638012 -2.6737823 0.4439489 -1.1620736 0.1982354 2.0354671 1.8353113 2.0550292 -0.77186525 2.3326137 0.82539815 2.828394 -1.1774911 -0.15314049 -1.4328582 -0.055247843 -2.6610096 0.8651568 -0.15905887 1.3684118 -1.5373417 2.915482 1.8215144 0.8521279 0.081121355 0.8398378 1.2092494 -0.19732738 1.5071392 0.8546454 -0.6901787 -1.4827254 -0.51653826 -1.628449 3.6433454 1.6039684 -2.5293558 1.6901258 1.6027479 1.1665747 -1.3736014 0.7872819 0.30237648 1.9418434 -2.4993854 0.07344835 -1.9890884 -0.13695383 -1.68954 0.16393068 0.39678276 2.396194 -3.0335817 -1.7947185 -1.2656145 1.9451923 2.2140522 -1.3122616 0.5418577 2.020109 2.230074 0.40364826 -0.7311736 -0.17347263 -1.13982 1.931605 0.11917713 0.7007486 0.5714823 -0.0017064288 -1.4800782 0.80171293 1.9217111 1.0610589 -1.2279421 -1.3156532 -0.045216322 -1.5577519 -0.6223948 1.0635817 -0.06647285 0.7632948 -2.1958878 -1.4409306 -1.8887606 -0.18626437 1.4770644 -1.2751844 0.48478085 1.9491844 0.8519074 2.1541572 1.1412275 -0.18192135 -3.013179 -0.5605762 0.94389486 -1.7445266 3.0986843 2.954363 -0.7837946 0.4721607 2.7700713 0.7021038 -1.8992121 2.693314 2.8006103 -0.44879532 -0.96918225 -0.9709169 4.8715024 0.41707003 -0.8124533 -0.48386633 1.3641862 1.9051058 4.6302342 -3.653618 -1.3609225 3.257784 -2.366038 0.5603342 1.8833749 0.1772207 -1.906772 0.94708174 -0.44375354 0.7721911 2.9400291 1.8951609 2.5085273 -1.475906 -2.6566956 -0.4343409 -1.3471708 -1.5459876 1.8153042 -2.2577615 5.076724 1.0678194 -1.0517635 0.31599367 -0.59540784 1.8554418 1.7177635 -0.6200447 -0.20279616 -0.38595766 5.2200494 2.982586 -3.169205 -3.7634146 1.2307248 -1.3286021 -2.458635 0.6274716 2.2582157 0.83056796 -0.19974214 -0.6562866 1.2633591 1.0246665 3.1001737 2.2441187 0.8589568 -1.3616545 -1.2800816 1.4103452 0.9378181 0.5550138 0.5875684 -1.1215619 -1.403652 -1.6801947 1.2178916 1.4363242 0.33013877 -0.7707095 0.8881013 0.8066406 1.7394156 1.6250461 0.71680695 0.99997807 -0.05641234 0.41927963 0.37001473 1.3217505 -2.1336603 0.7766644 1.542904 -0.49793714 -0.3191132 1.4771581 -1.0442717 1.9631326 -3.009245 0.23989908 -1.2852705 0.764202 -1.9642305 1.5603913 -0.13578658 1.8953868 -2.4851756 -1.0305905 0.5036011 0.5386537 1.1150265 -0.124993026 -0.88328314 -0.6891299 1.3813452 -0.059607327 0.5413366 -0.7260622 1.5811727 -0.6093074 -0.89348197 -0.68722165 -0.9724054 1.6906433 2.009843 1.6941406 -0.24075267 1.0674847 -0.9086592 -0.2369731 2.1753926 -2.935818 1.0420525 0.56248945 -0.38071167 -2.6005225 0.13833986 -0.06360543 1.3163928 0.08021411 2.558446 2.200936 2.7796106 -1.0283415 -0.61075497 0.5599254 0.8633554 1.0622243 2.9060395 0.2931416 -0.12705201 -0.21865879 0.03445369 -0.12770827 -1.6821352 -0.5293567 -0.29289126 0.5756047 3.0995772 -1.2209214 0.8724749 1.0475968 1.7846261 -0.6135875 3.6170094 -1.3178524 2.1747575 -1.4099358 -0.18933713 -3.1522443 -0.10321599 0.67569035 2.3400648 1.2411182	Serine hydroxamate is a hydroxamic acid obtained by formal condensation of the carboxy group of serine with the amino group of hydroxylamine. It has a role as an EC 6.1.1.11 (serine--tRNA ligase) inhibitor. It is a hydroxamic acid and a serine derivative.
6326658	4.1817374 6.0499573 -5.126787 -0.42736313 -5.0060897 -7.468835 -11.311612 1.1985993 4.7567816 10.553661 7.0894237 -5.7026534 -2.1175904 17.608744 4.416943 -1.6900933 12.317225 -0.26503375 -16.823946 8.475024 -5.189037 -17.081547 -14.08176 1.0585513 -8.090656 1.0173986 -3.319021 15.42571 2.2447286 -9.294716 4.8910017 -3.864122 1.9570981 7.52241 12.942031 0.1783965 -0.13951875 8.225572 -4.6946487 -4.103615 -8.001192 5.8093853 14.612499 -4.228618 0.9161693 -8.789738 3.7946682 -4.553775 -4.1992235 7.7528987 11.8196335 -7.1551256 10.329058 0.9183131 3.4772573 8.804275 -5.3183784 4.463516 -3.3709311 1.2554818 9.94306 -8.445099 -6.338906 13.942052 -3.1066759 -1.6065316 6.1918464 10.369654 2.5942965 -5.050776 -4.9029126 0.020801425 -7.0321856 -0.6354301 4.8480263 -4.30107 -5.2789354 17.958755 5.742126 8.875572 -5.48836 -2.9674447 6.536591 9.049438 2.1689382 -9.437824 7.076363 -7.4800887 17.71587 -7.7303443 2.1544816 -0.090818144 -4.2733455 -0.21813524 -8.214572 4.1735806 -0.5264973 4.0888534 -6.2173605 -4.762676 0.6055603 -12.390107 -11.535642 -2.3007426 14.302727 4.818732 -1.6288319 -10.742814 -3.3639538 6.736163 -8.189755 1.5838662 1.3840188 -1.5132335 15.10029 -5.657646 -1.1510755 -2.1509333 10.325921 7.824146 4.0945306 1.5983567 -8.540864 -3.6058662 12.030172 -18.322899 14.374216 5.880572 -5.005872 10.090116 3.9440362 6.5647964 -12.6735735 6.1950293 18.13625 7.4793825 7.3908896 2.930263 7.5624137 12.418105 0.28198883 -0.6416711 -0.024102867 5.745242 5.2088246 -4.4469757 -6.389549 6.113371 -8.786248 -5.207901 0.4331347 -3.8099232 -12.342104 3.9943757 1.1156998 -1.716108 9.978921 2.6796622 5.9349804 -6.4537764 -7.4925246 1.2566638 -7.405433 -4.670751 -2.125155 -1.9653189 17.251852 6.951352 -11.642659 -6.876656 2.3242087 7.436594 4.8240943 0.003314957 -4.2187943 -4.8263016 1.3483843 6.0510626 -1.3496882 6.523061 -4.0048485 6.1697674 -12.537555 -2.8566484 3.8203847 -0.807433 -7.6955934 3.6181614 3.0705 0.37633666 8.525807 1.5401417 1.430587 -0.49925008 2.3791835 0.4793221 9.203394 -0.6839982 2.4829657 4.9084044 -0.30800313 -4.451576 2.136562 12.553801 4.502558 4.189017 5.9671626 -4.788398 3.39455 5.6361723 3.9187062 0.57878834 -1.908433 -8.376928 1.195901 4.013479 0.18812707 -2.2696135 -3.6477954 -2.1752055 4.815314 -12.421469 -5.8602033 -0.20924047 -2.4357648 -10.963493 -2.6061964 -0.20149401 3.01543 0.32890365 2.3710134 3.8097682 10.429529 -1.4928455 0.5430484 2.3731136 2.9747088 1.7514408 -5.455306 -11.87082 -6.2493773 -7.1334276 -12.768749 3.5945115 -2.8598976 -5.9201393 1.9547986 1.0289601 -10.118598 -11.710471 6.2168856 5.0932674 0.1110517 6.1115365 0.01723336 7.466816 6.8190246 -7.0200324 -1.0640311 -1.1993914 -10.38221 -0.7198038 -7.2143354 2.3368356 -8.835562 -7.481075 0.049944654 -2.787696 4.3998513 4.2461605 1.0537585 -3.1993532 -3.0529413 5.7610145 12.459959 -3.833693 1.7300621 4.9608855 -3.7931983 -2.272521 -14.588276 -6.9013286 -1.68267 11.331942 5.085829 -10.890658 -12.585628 -1.2111424 10.669844 5.7000575 0.2819682 -3.5348687 18.18478 1.6554016 -3.133868 -17.061073 4.9939227 -5.8789206 -2.2168913 11.504224	Verrucarin A is a trichothecene antibiotic which incorporates a triester macrocyclic structure and an exocyclic methylene epoxide group. It is a trichothecene, a macrolide antibiotic, an epoxide, a macrotriolide and an organic heterotetracyclic compound.
60201795	5.890515 12.891724 0.68342763 -6.581665 -4.284532 -7.900395 -8.551895 2.051978 -12.417102 8.917706 14.181949 -7.1679263 5.8745894 5.8224053 4.1161413 -4.805398 7.8814836 5.760484 -17.12959 6.173818 -2.651279 -4.830861 -0.7206928 -9.067119 -8.8233 5.265589 6.852583 13.9435835 -6.232872 -7.723274 -0.72720504 -4.929784 -5.489808 5.6244664 16.851467 9.307906 1.3754936 5.670822 -0.25768855 4.7879047 2.6843886 -6.4120774 -1.1962858 0.4460703 -8.622205 4.777915 -0.27486444 1.536615 -3.7737894 2.4207253 8.768134 7.366195 6.151995 6.0788207 0.57223666 -4.237798 -3.7468483 2.7982202 2.0762243 -6.5898232 1.4887645 -9.307559 -0.97847176 10.560361 1.8679104 0.45186886 4.6615148 0.25536823 5.295678 -11.652972 8.172133 -0.3066821 -6.490394 0.06236691 -1.4382482 3.8847086 -6.79561 9.132767 4.7742963 4.541805 -4.0292916 1.9312711 3.512453 12.288572 2.0233648 -2.9630494 -4.4370337 -2.6443005 11.557318 -7.195212 4.054587 1.5290792 8.750715 -2.6161141 -2.30061 2.9657955 -2.3825529 0.91008204 -2.1466494 2.5326207 5.5458393 -1.141937 -7.2497416 -3.375581 -5.082311 6.3122683 -4.488937 3.4692228 4.212503 5.74864 -6.0605154 -2.103681 -13.248689 -7.215935 -1.7466872 1.3288406 -10.479272 9.790525 6.059166 10.905258 13.164478 -0.6189602 5.4173183 3.2690604 10.55248 -18.84083 10.8108835 14.059933 -7.6572113 9.354833 10.280305 -5.178489 -5.0834756 1.5926937 9.330182 -7.954104 2.1256452 -0.3859064 13.306172 4.273481 -1.2766707 0.566277 4.419322 6.582535 9.176949 -16.296349 -4.122764 8.103889 -7.4746323 -2.8549404 -3.0687616 -4.166973 -12.506388 4.5307097 0.89079404 -1.7227848 -2.2785895 10.243777 14.4047575 -3.0895054 -11.15567 9.516959 1.8853319 -5.1808543 9.996544 1.2065818 3.5414395 10.371349 -1.9535183 4.755369 -2.9004343 11.130256 -1.0581597 3.4702995 -2.9625895 4.704689 13.599371 4.0329247 -4.900521 -4.6118336 2.2236035 2.3625028 -9.843348 -1.2970319 7.1846194 3.4858248 -6.5919766 -3.326308 4.16886 7.0807004 3.7466888 11.790138 2.9021764 -4.996948 6.3607497 8.219634 9.422773 2.1920395 7.1812754 2.3565981 4.160082 3.41954 0.9051093 -2.2874932 4.217242 -4.182728 1.3469391 -8.685532 6.692717 -4.322283 -0.077854246 4.605102 9.013106 -8.3234215 5.783495 -4.143582 2.587478 -8.418899 6.086808 -4.533426 -2.8403735 10.000889 -4.823059 4.5067477 -15.172627 5.218705 -9.987044 0.24872002 -3.7845635 7.108839 5.809759 2.3625681 2.390595 -4.9301696 5.0649633 -3.800463 6.22668 -5.4749346 -9.106547 -12.030367 -5.33105 -2.110938 1.9369686 -5.915841 1.0441157 6.8883595 -6.095082 -0.28568333 -5.4120417 11.3207655 9.642711 3.567862 0.066358685 3.5801656 3.618986 -7.8390036 11.857218 0.23584278 -10.528172 -5.673705 6.645784 -6.1146135 -5.5724893 -4.939971 1.0815327 5.1102095 12.550294 -2.6679738 9.042159 -2.832758 -4.3902416 -2.1409535 -1.3542598 1.4720547 -0.19196449 13.44426 -0.16564332 4.5128703 7.630535 -5.3177047 -9.369427 9.508728 -3.6849196 5.390825 8.343929 7.3902984 -0.21142338 -2.6426558 9.2455015 8.626658 5.2148194 1.686996 4.916157 -2.8948243 1.4842987 0.112674974 -0.021484673 3.2486746 2.7697701 1.0144184	(7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7R- and 14S-positions. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite, a hepatoprotective agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
697993	0.52292496 4.1050053 -2.0484498 -0.29461715 1.1466023 -2.3943899 -1.9370998 1.4826332 -2.5248213 0.63998646 1.8077335 -2.1971931 2.2543335 4.3982353 1.9497023 -1.823343 0.59187466 1.2010717 -3.2605586 3.1364033 -2.2017612 0.21548969 -0.0187902 -2.2042394 -1.2504061 -0.8974154 -0.6029231 1.5126231 -0.9197532 -2.200079 -1.799521 0.77026767 1.7132548 2.3807433 0.91815376 2.0046043 1.1256716 0.45519924 -0.27504534 -0.42269346 -0.03090538 1.1177901 1.2556101 -0.7580408 -1.5059543 0.06549629 4.5204134 -1.9953464 -0.9236511 -1.2785487 3.1013165 -0.45210046 0.6173325 1.3252523 -2.253046 -1.4078982 -0.93077135 -3.470569 -2.755863 -0.101711005 -0.7555633 1.0530097 0.3234749 1.7493176 -1.6935972 2.2380533 -2.7978754 0.995663 -1.0456471 -0.55949485 -0.013535023 2.0531926 -1.7784486 -1.2247305 -1.0235406 -0.95740175 -2.9702814 2.5914161 3.367141 3.6973443 1.9596577 -2.2224343 1.3639194 1.5320156 -2.5120249 0.28251725 1.6346239 -0.66893566 2.8290443 -1.3805573 -1.5935848 -2.9309728 -0.7085364 1.2743921 -0.2249338 1.454779 0.09334685 -1.5138967 -2.7055855 0.44692993 -1.1974022 -2.6846929 -2.3642347 -0.88716465 2.534749 0.28850812 1.5957448 -2.6378028 -0.13365775 1.9488606 -1.2520856 -1.9814551 -2.9586647 -1.8689376 2.409861 -1.4538249 2.5714657 -0.08931898 -0.64060843 3.385259 1.2774056 -1.5330645 -3.8916245 -0.993708 4.422324 -3.6133494 3.4143798 1.5059124 1.3499277 1.9989305 2.961584 -1.4248246 -4.4703474 1.3100948 3.9002063 -0.1794001 -0.5658729 -3.7746043 -0.42934275 3.1039135 -1.1138412 0.5925576 1.6180007 2.4261606 5.429783 -0.29152876 -0.67442536 1.981415 -2.6724153 1.1722349 4.062358 -1.388067 -5.981665 0.4667861 -1.0895488 -1.6557795 1.2459987 -0.1674084 0.036048166 -5.43759 0.9532374 -0.118205346 -4.076864 -0.36035487 2.0180426 -2.5166144 5.0541945 2.2875812 -0.13889498 -1.523011 -1.3752993 -1.4838874 3.417838 -0.6554341 2.8785465 -1.5243114 2.1980054 -0.8452195 -1.7628429 1.2576582 3.749284 -0.34896806 -1.2237457 -1.3059918 2.6005604 -1.0964833 -3.652073 1.470834 -0.9051145 -1.9651248 6.3768115 -0.6191312 -0.2708528 -1.990454 -2.7463834 -0.8320831 2.3865228 -1.028053 -1.1893094 -0.91529137 2.0236914 -4.9792385 2.1739244 0.8222408 1.2517445 0.9171029 0.4324265 -1.9181371 3.5375712 1.5364509 -0.32292247 4.8037844 1.9693348 2.3940842 4.234594 1.6121975 -0.87609196 2.5939815 -1.6494137 -1.3082092 1.7095735 -5.666024 -2.0806258 -3.1109219 -4.200691 -0.25612262 3.3948126 -3.078975 1.3965032 -2.5076535 1.4824755 3.8022623 1.4634206 -0.39479214 -1.2297312 -0.31610626 -2.2777405 0.48092172 1.5570382 0.06334357 2.2874782 -5.0574536 -1.8047982 -0.3377731 -1.2505043 -0.8553597 2.2272844 0.10648107 -1.5383222 3.0253 0.9779833 2.6514068 2.5707688 -0.2927153 -1.9314355 0.9155334 1.6443974 -2.1204822 0.4465002 -3.7379913 -0.30750197 -1.1071819 -4.7394657 1.9281522 -3.5269973 -0.39009157 -0.97926325 0.9497173 1.0950882 2.6957622 1.1081349 0.20357423 0.9210396 3.7439747 3.6442683 -2.8428462 3.2852986 3.195332 0.10490161 -1.8070674 -2.058909 -4.1923566 -3.3263488 3.1911662 1.0818864 -1.1618098 1.9477651 0.27647382 1.4156613 -0.784573 0.75164825 0.12888737 2.8281746 -1.4780545 1.462688 -1.3026955 -0.18207756 1.675288 0.8835142 -0.2920698	1,3-benzothiazole-2-thiol is 1,3-Benzothiazole substituted at the 2-position with a sulfanyl group. It has a role as a carcinogenic agent and a metabolite. It is a member of benzothiazoles and an aryl thiol.
91865193	74.09457 216.59303 -22.033024 6.938631 68.5301 -212.17683 -68.07151 150.26724 140.79971 78.070244 127.25298 -188.9048 -8.210801 241.61212 45.9199 -29.565256 65.69187 -6.977893 -344.32 165.57812 -129.62898 -113.300835 -212.65974 -81.07337 -148.4846 -1.9768736 -37.34093 137.46265 -1.8354721 -126.12018 30.953564 47.625446 40.62425 103.1841 203.5426 9.496779 20.849304 116.943245 24.234802 -114.22766 -57.02138 64.04661 -42.978416 -49.469936 -119.36334 -12.310944 50.645267 13.035269 23.451025 44.2057 156.80269 -92.75539 58.425373 99.60843 106.16403 -91.27318 -24.813793 -69.11648 -122.49667 -66.98403 17.091585 -25.928446 67.68416 132.92351 -83.00802 -14.003597 -6.6406045 74.31937 31.057667 17.036356 -1.9262723 6.8217254 -171.58833 32.917576 -18.789852 39.025887 -169.76816 146.54578 88.66793 83.715126 -50.602646 -114.648026 62.010277 101.72698 -67.1186 -12.786158 153.98723 47.58629 121.44415 -148.31541 -44.4623 -30.259937 41.403267 -0.6592221 -77.58353 6.067519 102.836105 -60.870926 25.32396 -26.417423 17.239506 10.799869 -168.51 3.449494 100.176476 -14.703588 97.76894 -52.403847 5.9087014 182.27101 -131.49382 -25.74074 -43.939175 -45.04692 190.05014 -46.15369 6.2825274 2.9498649 165.52087 103.295586 158.65623 -29.0863 -296.968 -33.856094 161.93706 -168.50952 291.9865 73.10011 -23.672373 175.77544 86.789024 21.6952 -207.1196 185.20808 298.69308 13.191456 118.19892 3.8641944 164.25156 209.95581 42.39039 -54.74269 53.156784 117.67504 230.584 -20.531824 -66.63711 247.01967 -193.81467 28.612661 160.11385 40.873863 -297.13983 -30.332647 -53.841923 51.35876 209.58931 152.92174 140.06268 -118.75277 -88.33817 -57.558075 -286.35394 -33.8607 39.671047 -149.8254 327.24423 102.47353 -88.35705 -47.774353 52.487545 -39.036358 154.98582 -96.80877 50.512196 -30.22487 139.44495 22.68304 98.01398 109.91292 -33.897427 13.443242 21.33133 -58.663357 159.86119 -69.14441 -5.6146665 -59.281277 24.26229 -104.80452 184.51181 10.79291 -21.702438 -39.37371 -73.5422 85.1063 -37.581898 -89.23854 -43.525276 2.2833822 31.50385 -102.70597 105.30119 112.58182 110.41827 68.037636 38.319366 -122.63341 104.094315 107.1662 61.47918 80.7008 -8.842717 148.01187 4.7763166 147.60846 58.970665 110.29959 -1.1181935 -70.83597 -39.078068 -280.8169 -68.08552 24.969225 -124.87632 -137.67775 -42.558144 -112.50019 85.18415 -93.04147 2.0229936 96.0437 -4.499642 6.1179056 -47.491295 33.653343 142.41469 -17.207895 12.566967 -46.456665 53.3552 -140.15584 -62.448166 -21.288628 51.781048 -34.873158 43.75114 -87.00646 -4.0618963 -24.398333 88.48337 69.42147 82.44423 -1.3615533 9.585297 134.61089 -24.333977 -236.52226 -59.346596 -30.44725 -61.240955 -49.59035 -77.57958 54.68294 -13.770349 -40.704334 30.353703 27.586672 8.955321 14.110069 35.389652 88.97061 87.61493 -65.259926 210.17696 11.859725 97.297035 -116.46648 6.3464837 4.024843 65.073944 -147.88066 -60.22629 11.474666 48.808125 -147.35239 -18.24279 -87.59033 27.088644 -92.857796 -5.1782556 -65.86181 171.09877 -61.671833 17.434416 -109.09381 -57.808907 33.638496 -14.712216 36.98024	D(Gs)19dG is a phosphorothioate oligonucleotide consisting of twenty 2'-deoxyguanosine residues connected via 3'->5' phosphodiester linkages. It has a role as an antigen and an antisense oligonucleotide.
5284371	1.5231942 4.3706694 -1.9724184 0.56998295 -2.7859118 -8.29084 -8.27643 -0.8719591 1.9788842 4.862292 3.3812096 -4.662598 -1.0456702 11.529945 5.044781 0.36994353 7.23865 0.13190882 -7.397461 6.1245556 -3.2778668 -3.9514697 -4.758655 -2.5014246 -2.6084933 0.42393154 -0.8707339 9.738105 -1.5170753 -2.331515 2.3368697 -2.5809717 3.054708 4.929509 5.336911 -0.58461106 2.3960278 3.7712069 -2.0559425 -1.893612 -3.3084133 2.9988565 5.4436374 -4.3518634 2.7303343 -6.079274 4.1942043 -5.7667575 0.52078396 3.4389062 5.6407166 -4.6797023 5.188305 -0.292849 0.47714308 3.592058 -4.30464 0.5076469 -3.9904985 -1.3355037 3.1137137 -3.7617066 -5.0970097 7.910144 -0.9931794 -3.0353622 -0.7666232 3.7727761 -0.09457654 -0.37569898 -0.8055434 2.0223763 -2.2980917 -0.36925012 2.4469943 -2.8487413 -3.497932 9.883184 5.694263 7.423354 -0.7880577 -2.0876534 -0.02782777 3.3787265 1.2316167 -5.665736 1.7087436 -4.818454 9.696011 -3.9300878 0.71556467 -2.116329 -0.71577775 0.48704422 -1.1891371 3.671495 -2.2073917 2.0502253 -3.779684 -1.9196604 0.25920722 -7.4580297 -8.255385 0.10953492 5.546848 4.0651693 1.5400015 -6.9994464 -2.072304 1.427605 -1.0285715 0.0028820783 -0.038364947 -2.1016853 11.040674 -5.3774576 0.97870386 1.2545062 5.436765 4.51212 2.276257 0.33885992 -3.4455419 0.18282785 8.062113 -9.726458 9.023444 3.402587 -4.5116167 6.0042562 3.2498927 3.2013013 -9.34607 4.38403 11.333351 3.687398 1.4859664 1.059794 2.411007 7.725193 -3.273472 -1.038359 0.6293292 2.0581584 5.8677397 -3.3748987 -3.8840432 3.265567 -5.059499 2.538679 3.4322646 -2.9719782 -9.881433 2.4427776 -0.31147882 0.5973104 5.5541687 1.6107001 3.7190092 -4.259076 -6.4012794 0.25444818 -5.0562387 -2.5465717 0.60608923 -3.0883083 10.15572 5.373337 -6.126347 -4.0730977 0.33276153 3.7364798 4.477643 -0.14861068 0.54032755 -0.9323025 -0.30883712 5.129763 -3.6487641 2.9715288 2.3262646 1.4005587 -5.927375 -3.045527 4.9042463 -4.517186 -5.005059 1.8173381 -0.27350762 2.9326148 4.904878 -0.8717891 0.2989263 0.45630518 -1.8444707 1.3433101 4.418095 -2.6888347 1.7423146 3.984303 5.7974257 -5.005496 3.469164 4.3442354 4.2563667 2.631317 2.5918894 -3.1401236 2.7751477 4.4397507 -0.7031626 1.6460341 -1.3200026 -2.7441156 1.1233985 2.1820395 0.39031678 -0.22213742 -0.9798596 -3.3083134 4.8120394 -9.014844 -3.219551 -0.8623827 -3.734616 -6.151801 -0.5250706 -2.702944 2.014107 0.40358788 4.6372795 4.055418 3.9386992 -0.9796594 0.36341128 1.2451575 1.1980813 1.4437823 -3.5503764 -3.377652 -3.2830825 -6.442357 -6.1584215 1.002463 -1.3900795 -2.0625432 0.59676355 1.1176357 -4.9939604 -3.9319289 2.1945078 5.4385657 2.4122386 1.2212083 0.47901094 2.402792 3.2170124 -6.19492 0.51978713 -1.6208498 -5.189878 -0.62630415 -3.8095565 -0.08262214 -7.3403726 -2.84764 -0.64779073 -0.7528191 2.4235406 4.042706 2.2235284 -3.833385 -2.11348 7.035537 7.559206 -2.8364615 1.8370721 3.066308 -2.663444 -2.0650923 -10.24832 -2.8242223 -5.7227454 4.358267 3.1852021 -5.874344 -2.6316557 0.10130416 4.9319077 1.4492854 0.021823518 -1.5504563 11.43807 -1.683051 -0.718326 -8.172364 1.7625737 -3.4933622 1.8949637 5.551961	Codeine is a morphinane alkaloid found in the opium poppy, Papaver somniferum var. album; has analgesic, anti-tussive and anti-diarrhoeal properties. It has a role as an opioid analgesic, an antitussive, an opioid receptor agonist, a prodrug, a xenobiotic, an environmental contaminant and a drug allergen. It is an organic heteropentacyclic compound and a morphinane alkaloid. It derives from a morphine. It is a conjugate base of a codeine(1+).
29029	0.8970437 5.1081123 0.55060863 -2.3226569 -0.9991709 -10.171476 -2.6142907 -0.724318 1.0278255 2.0837455 2.523233 -6.6015363 -4.514303 4.831348 0.59170973 -0.68260765 4.459122 -3.1091316 -13.210286 7.5561824 -7.163205 -7.610847 -7.4307384 -5.3367777 -7.0735116 3.6227458 1.8051006 7.843998 0.052097872 -6.639083 2.293605 -2.7650976 1.2285928 9.923817 11.722541 0.39400098 -2.1629517 4.4501314 0.49609295 1.1891149 -5.5331573 -0.37565255 1.4291681 1.5756032 -5.160444 -1.1564968 1.8518276 0.9474742 0.7073781 10.117268 5.0374575 -2.0749502 4.911349 1.2236155 6.630167 1.472044 0.15092798 4.0351114 -3.783557 -2.2301905 2.0694072 -6.4153595 3.4241025 9.480529 -4.097658 -0.70878124 2.4130385 4.3369493 -1.730179 -3.6041853 -1.1887758 4.909024 -7.466754 -0.57522327 0.12252208 -3.428509 -8.165147 6.25983 1.750705 4.2188063 -6.8719296 -3.1289444 -2.4045415 8.383773 3.2405849 -4.777608 4.921481 -0.6452147 9.5455265 -3.8040802 0.021863878 0.7521306 -0.6942474 2.8704545 -2.4739957 3.0210857 0.6014925 1.696815 -0.20807731 -0.96030307 5.0341797 -1.447611 -7.701209 -0.03827461 5.9405165 2.1145735 -1.8331199 0.8877363 -3.404302 8.197867 -4.2967744 -0.8649617 -0.8969548 -1.6294272 7.369149 -7.149643 -0.45345634 6.2609825 7.708371 5.574401 3.2213264 1.8307475 -5.5692 -0.87713957 4.985483 -12.27358 13.375343 6.641842 -5.023724 6.4874253 5.066018 1.522496 -11.222035 11.875156 11.855282 0.6611067 3.7823894 0.7233827 10.384604 7.1461606 -3.0723288 -1.0900284 2.508537 3.9665537 10.886975 -5.625849 -6.449881 10.891844 -7.5752125 0.71740276 1.8397074 1.5019008 -6.338636 2.4911058 -0.09268489 -1.1715997 8.459683 5.215882 9.318907 -5.0174 -13.012693 0.020642567 -8.145092 -3.4063115 0.15255693 -4.7705483 17.39803 7.473587 -7.570838 -0.9375179 0.35143122 7.0864253 4.5313883 0.85000217 -1.7555578 -1.447669 7.0027866 11.10808 -6.16566 -4.1721597 -1.2448847 1.8257369 -4.6671004 1.9548254 3.8970819 -1.6547434 -0.030866086 -2.2739575 2.0308957 3.9009328 6.833743 4.919826 1.1836617 -0.9355654 0.37565184 3.4978633 1.5143073 1.2239459 3.7655494 1.9897025 3.0288475 -1.7738035 3.4741561 6.974537 1.55999 -0.09278992 1.5542871 0.70399785 0.26572353 4.0896387 1.8556814 -1.6388984 -1.6897513 -1.2687778 0.690634 6.919545 -3.0470102 -1.6433078 -0.38341013 -1.6293916 2.4455032 -3.701218 -1.8244834 2.826822 -7.036268 -3.9840038 -5.5326896 -1.4050335 -1.3439376 4.050055 2.2706232 0.7183198 -0.7437347 0.8259032 2.0800166 2.5280786 6.157543 1.2364802 -5.407948 -2.0815964 -1.0356923 -3.411977 -2.0047455 0.56833434 2.3489797 -0.9480228 2.7662392 -2.4189343 -5.519281 -1.9652141 5.845878 3.678146 -0.44919503 4.0860453 2.2378817 4.1265273 4.2137446 -8.052913 -3.0172894 0.0019402578 -2.4758008 -1.6788808 -3.590019 -1.1901894 -0.74233437 -1.5035338 3.8016255 1.4968132 9.616791 0.7575139 -0.8333036 -3.9213936 0.5837879 3.6990619 10.662771 1.8625853 0.044154048 -2.2444544 -0.9546627 -1.3754781 -4.5590544 -1.6938561 -1.6324184 2.691731 6.8396516 -3.650274 -4.835304 -1.8555229 6.733734 2.2398605 6.3415284 -2.6114557 12.185353 -4.925538 -0.0014402121 -11.020213 -0.20975298 -0.9728222 4.5000653 2.867227	Clindamycin is a carbohydrate-containing antibiotic that is the semisynthetic derivative of lincomycin, a natural antibiotic. It has a role as a xenobiotic and an environmental contaminant. It is a carbohydrate-containing antibiotic, a S-glycosyl compound, a pyrrolidinecarboxamide, an organochlorine compound and a semisynthetic derivative. It derives from a lincomycin.
53477593	-0.850958 7.0288954 4.2465734 -0.48251128 0.917301 -16.241846 0.631479 -0.8959165 9.478482 3.5917137 0.28909537 -5.212458 -7.8031397 7.2928596 4.183582 -2.5999522 4.756575 -6.726826 -20.998098 9.901834 -4.5949955 -11.602084 -8.605719 -4.4658046 -8.73659 1.6984606 1.0320618 4.8398643 0.94386834 -5.059354 1.7359971 -1.2358931 2.0228035 7.7617903 15.389701 0.15719028 -4.089717 8.84582 2.0855625 -0.087892964 -9.903032 2.3015413 -1.791754 0.75440836 -2.4967806 0.2947473 -0.57519734 5.4409194 -0.29194236 17.761196 5.9286737 -2.3131237 7.759361 0.53088915 12.06825 0.27001148 -3.0206723 6.6193566 -3.1798534 -1.719786 2.4631236 -7.196944 0.32666817 5.8066363 -3.6695101 -0.63398635 2.6260197 2.9770002 -1.1010008 -6.563047 0.14168113 3.7287703 -6.8696136 4.217504 0.7152656 -4.976042 -12.857507 10.597513 -1.9896439 1.7528886 -6.5816865 -5.6762342 -3.7861075 2.519152 3.9366624 -0.94687486 8.120104 2.217406 7.186892 -3.8992708 -0.5054632 -0.32010663 -0.22271907 1.4839307 -0.31865197 -4.2579303 6.912487 3.4030082 0.7570148 -2.4865217 7.4119625 -0.41374058 -10.995269 -0.11028694 7.0098915 4.5211077 0.5734014 1.7340273 1.2163321 3.8633873 -5.7311306 4.9381437 3.6709776 -2.7024016 12.176877 -7.5183744 -4.2694116 3.9867926 8.929731 6.3004737 8.943436 2.8047242 -10.563866 -2.937388 4.6697054 -16.988808 12.551479 6.523026 -9.795315 6.981868 0.3442062 2.6211255 -9.452624 12.974097 18.128021 4.5567408 5.438398 -1.9181169 12.2895565 11.26595 -7.9075274 0.9579463 2.9816802 2.7516003 19.031519 -6.4320993 -7.3087316 13.442717 -10.754584 3.2210226 8.167872 3.414725 -8.135466 3.1863143 -0.92650205 6.000011 14.884277 8.995665 16.722857 -3.8674064 -15.111443 1.1236346 -6.9143267 -0.93765 5.521215 -1.8529361 24.391031 6.373851 -8.226671 0.54582846 7.058091 9.8655815 6.3286314 -2.5000854 -2.738314 0.9338411 10.9934845 9.860273 -2.7345855 -1.7788212 -9.007211 2.2807941 -8.539798 0.096351095 1.7410933 -3.355222 3.185984 -7.1335154 2.290681 -1.0657022 5.257238 5.336974 1.4077708 5.447166 0.8290794 6.5616026 1.3293451 0.8167094 1.8383946 1.9106406 1.099582 -0.8180012 4.6899667 11.23076 4.3380136 -1.2577878 -3.1508439 0.5185171 -0.558511 7.5281076 1.2677181 -2.1452706 -6.512007 -4.287192 -4.34343 6.9818993 -2.0757864 0.51502126 4.6965127 -5.9130282 -2.5740027 -1.6505278 -0.07989333 8.009666 -4.301855 -7.950084 -8.506324 1.8431085 4.4223633 2.8761508 1.0983135 2.1141605 3.0560412 1.0232543 -2.2837067 1.1227733 10.606017 -0.33818322 -11.28461 -5.1186314 -3.2966788 -2.1372514 0.004520446 -1.2839906 7.4010406 2.251355 1.341332 -6.162184 -1.8280783 -1.2167485 2.6532497 2.6752288 -5.2651834 3.8510184 6.80878 6.89247 -0.13737759 -12.524346 -6.2828636 2.6525471 -6.3377013 -4.726921 1.6062387 -0.9678255 2.2820098 -4.0942197 6.461301 3.2499812 7.902396 -1.0333977 0.63260126 0.5670694 0.72204185 0.3862789 13.226631 12.668436 -0.60019225 -5.6974845 6.676761 4.68971 1.165187 -3.3988338 0.6468032 0.118213564 8.962527 -6.642818 -4.5345078 -4.4716034 10.10789 3.5167134 3.3843582 -3.53394 14.976481 -1.1046779 4.585853 -11.721605 -1.7837048 -2.9964647 6.293925 3.785145	Alpha-D-Gal-(1->4)-beta-D-Gal-OEt is a glycoside that consists of ethyl beta-D-galactoside having an alpha-D-galactosyl residue at the 4-position. It is a glycoside and a disaccharide derivative.
2566	0.320769 2.3974724 -0.9219594 -1.8384976 -1.1895225 -2.7128346 -2.3923993 0.96023256 -0.6472265 0.8735938 5.4724164 -3.151386 0.9564642 3.532131 2.738948 -2.153855 4.138138 -0.16360073 -6.0682034 2.360511 -1.3856028 -4.413933 -1.7299888 -1.6393992 -1.5357963 -0.8004929 -0.21965897 6.092536 -1.1570605 -4.4668365 1.4769101 -1.9808187 1.250039 4.2271085 1.5013072 3.0257046 1.0616297 3.382155 0.12697789 -0.7972057 -1.9123542 2.8385475 2.370951 -4.7337112 0.08774012 -2.8552327 3.6389272 -2.8788724 0.6081649 1.9765389 4.8242326 -1.5088092 2.912526 2.7529435 0.6519388 3.1167681 -1.2458047 0.16953373 -2.0058587 -0.6753697 1.4284186 -0.7492861 -0.8983204 4.214084 -1.4997376 0.14205171 1.949526 1.1284282 -0.5566542 1.594347 -0.84294593 0.82601553 -3.9283037 0.5843283 -0.41899437 -1.1383907 -3.1443732 3.8525546 4.5617695 5.379476 -0.6271913 -1.4383323 -1.2061111 3.1723673 0.47164443 -3.7513134 -0.70341945 -2.6430545 5.70123 -0.48574758 -0.861344 -2.0573688 -1.5628122 1.9329036 0.41889256 2.703224 1.5684733 1.2152258 -2.697776 -0.67037934 0.5592677 -5.5055246 -3.529443 -0.9792454 1.3009964 2.1818054 -1.2932241 -5.7252736 0.7676747 2.898084 -2.8931615 -0.9301292 -2.1033506 -0.670355 3.771668 -1.9691861 1.4578366 -0.10507926 0.99130666 4.0872993 1.3156879 0.3846499 -1.1064755 -0.9246694 6.008786 -6.556395 5.708488 1.9077641 -0.62424725 4.0213146 1.884002 -0.076426454 -5.814542 2.965664 4.451067 2.882475 -1.3438979 -0.8139807 3.421455 4.6901984 -2.1564355 -1.5137502 -1.0186524 1.7155689 4.083844 -5.613689 -2.9919612 1.6701827 -3.870691 -0.3788976 1.1394836 -2.2770894 -6.8143773 1.9567163 0.4374237 -0.45678437 1.7188454 -0.41451377 1.8046136 -4.125684 -2.9920783 0.12291199 -2.928399 -2.7408009 1.0786536 -0.37270582 6.399224 5.498383 -4.2225633 -3.6230328 0.34413648 2.577794 2.7795994 -0.17853507 0.2833763 -2.1699834 1.5786175 2.7645366 -3.9792042 -0.2974704 2.0786495 0.19232345 -3.5604901 0.048009407 1.8002555 0.24140221 -6.4209714 2.9824176 -0.4878493 1.5708238 3.781426 -0.33846027 0.1442712 -2.0503135 -0.35433215 -1.884184 3.6687102 -0.72338444 0.78007454 0.22261351 0.57945925 -3.201009 2.4201038 4.4368258 -0.5667028 -0.2655975 1.7803644 0.23181535 2.9852483 2.6798644 -1.595038 2.8383758 -0.105190516 -2.2377226 3.3870049 1.1799645 -1.7708976 1.5216733 0.041879892 0.84790975 3.322929 -4.2955823 -4.2144976 -1.7644024 -3.2900863 -2.0270462 4.281704 -0.5581406 0.9962715 0.6916528 2.1785693 5.3177724 -0.4481416 -2.0799959 0.13313287 1.8617678 -0.7657927 -0.00963112 -1.6550341 -2.493504 0.71394145 -0.8106205 -2.1369545 -0.37173355 -1.6442101 -2.5078733 1.8099824 0.97329354 -3.4577456 0.13247484 0.4962744 4.145004 2.8560526 -0.8863546 -2.865212 0.6245667 2.6707578 -2.5433884 1.1924186 -3.0292168 -1.0263685 -1.7034435 -3.1386032 0.5605817 -3.9401457 -1.0583338 -0.68374616 1.3220586 2.6991808 0.9127957 2.5202878 -2.8244061 1.4809133 6.8753943 5.180125 -3.978442 1.8503797 4.3295765 -0.7299577 -1.2988927 -8.277452 -4.141503 -3.9170208 3.863532 3.1815896 -1.8861598 0.6033841 0.5659473 4.878133 0.34676597 4.75913 0.43788263 6.333995 -1.0914259 -0.50706226 -5.082356 0.047533035 -0.40377545 1.9166845 3.7438626	Carbofuran is a carbamate ester and a member of 1-benzofurans. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an avicide and a nematicide.
91848006	-1.800044 7.7837934 3.4850893 -0.42910826 0.04167933 -16.160858 0.15765058 -0.92871237 9.1413355 2.3877823 -0.9943566 -4.074572 -7.7533817 6.0576787 3.1663418 -0.7072619 3.6811786 -5.584488 -19.877989 8.662074 -5.016804 -11.86189 -8.401727 -4.7183447 -7.5246716 3.027401 1.64928 4.5708203 1.2421073 -4.791685 2.1754436 -1.8402348 2.0278575 7.1296325 13.742571 0.8021211 -3.7151225 7.53404 0.9347226 0.020124257 -9.611231 1.8938684 -1.5539818 0.5713574 -2.8940794 0.029626764 -0.5935608 5.4532576 -1.4635102 16.42322 5.4435935 -1.6041696 7.2107 -0.23186004 10.699131 1.0589182 -2.1636848 7.9259186 -2.0333796 -1.7249733 2.7744384 -6.8971553 1.6007973 5.3637075 -3.918919 -1.22577 4.0573835 3.200356 -1.3946009 -5.9317465 0.9889749 4.6135936 -6.115101 3.1346579 0.4939478 -4.11948 -11.3513365 9.344327 -0.97261137 2.336181 -6.458637 -5.9606333 -2.9169781 2.0122368 3.9967046 -2.0139017 8.309694 2.525658 6.8772597 -3.2163084 -0.46032488 -2.2591708 -0.35743833 1.0844618 -0.41034442 -2.4824574 6.112175 2.592728 -0.25124282 -1.9906102 7.3519516 -0.43873668 -10.3006115 -1.0281888 8.25705 3.0725377 -0.71500206 3.9363804 1.2543812 2.349601 -5.1998205 3.335896 3.4279854 -2.2703347 11.655732 -7.213829 -5.0747538 3.754018 8.555726 5.435534 7.059826 2.6362827 -10.4983015 -3.174488 3.980036 -14.543956 11.073306 7.5100384 -10.398224 6.08598 -0.23022056 3.3732424 -8.570985 10.634844 17.333138 2.5159473 3.9870605 -2.0809917 12.090847 9.568358 -6.2223396 -0.06860317 3.7530215 3.4045384 16.999039 -6.0601306 -6.030463 11.70916 -9.615875 1.2340449 7.468251 3.0539289 -7.7836285 3.056068 -0.2253756 5.2271314 14.601045 8.023624 14.31999 -4.2584114 -13.025472 1.2319219 -5.7756853 -1.5033807 4.9352736 -1.4926091 21.802292 4.366607 -6.2226434 0.6232984 5.7703104 8.3928795 5.926767 -3.0261106 -2.5358298 1.9259914 10.723682 9.576566 -2.8800838 -0.8064839 -8.566194 0.66068256 -8.725041 0.3296985 1.7275095 -2.6787534 3.8100076 -6.0473123 3.1421096 -0.14515483 5.485936 5.073478 1.5862089 4.8632445 0.881955 6.3986955 2.1641994 2.0085247 1.8314213 0.78053147 1.065788 0.062551774 4.747746 9.571923 4.6033854 -1.1687695 -2.1347396 -0.64799684 -0.1616339 5.4131513 3.1262896 -1.2963563 -6.1012917 -2.5517275 -4.265539 6.4244204 -1.6788367 1.1315284 4.9270706 -5.6449556 -1.3420095 -1.7623237 -0.023345754 8.3230915 -4.563224 -8.090128 -7.256657 2.0304418 2.9237552 2.9694788 0.90866184 2.1203759 2.4540162 1.7082735 -1.1146641 -0.7642198 9.323305 0.584027 -10.509222 -5.5444274 -3.540756 -2.5849047 -1.8049704 -1.2200167 8.763474 2.1311486 0.23888782 -5.284355 -1.6328224 -1.1070508 3.435055 3.0740287 -4.9234533 5.4251995 6.2687807 6.5477366 0.80215013 -11.932421 -5.723999 3.5214639 -5.41593 -4.358396 2.829536 0.17125058 1.8294994 -3.4405456 6.325112 2.3538117 7.043005 -1.6330858 0.5387941 1.1864659 -1.2689668 -0.09825015 12.405305 13.7594385 -0.50539845 -5.453086 5.5759006 4.9948435 1.3522162 -2.2134511 1.6352204 0.046238214 8.91013 -6.086023 -6.1093135 -2.9815001 9.70277 3.388305 2.7397294 -4.711262 14.996494 -2.2524695 2.8971446 -11.397022 -1.5680804 -3.5712988 6.46628 3.5441458	Beta-D-Galp-(1->6)-beta-D-Galf is a disaccharide consisting of a beta-D-galactopyranose residue and a beta-D-galactofuranose residue joined in sequence by a (1->6) glycosidic bond. It is a galactooligosaccharide and a glycosylgalactose.
3576790	-5.0041556 3.4460847 -11.106467 -2.0919344 2.3585224 -20.663229 -14.87495 6.4199057 -7.3223886 12.704245 18.797634 -20.739752 -1.8861562 14.402004 14.69495 -6.7695503 2.032364 -2.0929015 -27.62508 8.287634 -16.389763 -5.370055 3.7290485 -9.5824175 3.3043964 -5.8706307 -1.1249763 11.791847 -15.576637 -10.057769 -10.0827465 -1.8117908 1.8990105 11.253173 -5.962016 10.304997 -3.4488487 7.0973377 0.7513343 -1.4023674 -4.608628 1.8086333 0.37417072 -0.14846557 -5.5685043 -2.5171428 21.791565 -13.812216 -11.097898 11.560707 11.568694 5.9936075 11.342674 10.781602 -1.7307132 5.7203617 -18.985424 -3.61008 -11.644192 -4.219099 8.564604 -1.306435 -2.8990133 -5.058853 -9.615176 4.0641947 5.361359 7.2367043 -1.5693841 6.6443505 8.851949 -6.6838818 -2.9887428 1.7494856 -8.06119 -10.163829 -13.693717 12.957632 23.841125 22.107141 7.6967735 -14.354859 -6.45749 5.255199 -4.8420806 -1.6964868 -6.3933797 4.989673 14.850225 -0.6155409 0.62577385 -10.196077 -12.94166 3.0763483 1.3777487 6.1594186 16.8054 -9.160547 -11.28153 7.89561 -14.302995 -2.2458034 -16.470211 1.8322221 10.280814 -2.530754 -1.5002365 -12.291193 7.3181915 2.4910245 -25.863787 2.423873 -3.834066 -8.071021 13.051264 0.6341847 8.758129 0.048339255 -4.278225 20.310547 10.718575 -7.271423 -12.475626 -15.579784 17.40009 -3.8752275 10.913163 7.8116317 3.471182 9.324241 8.145759 -3.5450208 -6.99935 4.765764 4.349343 -1.0313118 4.2146177 -18.838615 1.9463483 10.64289 -12.66122 -4.198091 0.13587728 1.3934413 25.918966 -2.3245542 -10.055277 8.013633 -9.771244 -3.567077 20.598299 -16.496284 -9.443249 -6.591419 -2.6992161 1.252297 7.589575 -1.8651412 -0.85342443 -3.898773 0.8579385 -1.1972266 -12.802316 4.477966 15.310778 -8.989783 16.122543 3.8131895 -10.254919 -11.2532835 8.885982 1.7859625 14.332474 -2.541977 5.175694 1.3045976 17.867733 6.401684 -9.710804 -2.1360757 10.8304205 10.811044 -9.6834755 -5.9609003 5.2249594 6.5758924 -11.349617 9.009972 1.1356043 -0.43403575 19.28563 4.6858754 6.6848507 2.9768424 -15.976204 -9.153308 10.119638 0.84284997 -4.9155774 -8.753668 -4.034321 -31.879654 11.049541 11.448413 5.98143 7.775216 0.7712409 -2.1526015 18.590933 12.684422 -13.776617 17.393347 1.0401373 8.3439245 10.282373 3.0490608 0.23318778 4.2201962 -7.6668925 -7.788064 -3.5772676 -20.202078 -13.465118 -4.0398765 -8.769633 -5.110025 18.400803 -3.6523352 9.777293 -6.378025 6.3616858 24.522333 1.2766173 1.1857988 -6.0026283 3.3493576 -3.5895236 -0.1133928 -0.068157285 -4.556321 5.2160034 -16.026808 -5.826617 2.8050027 -5.4996066 -1.2080977 18.895197 -4.9584827 -4.7203565 6.6883507 -1.9313139 14.337625 11.808034 -1.0707108 -17.802872 0.04361707 3.350486 -7.755317 5.007067 -11.180351 5.473724 -11.367398 -2.323419 10.027 -13.174917 -4.6908712 -6.303153 10.3126335 -0.7968564 14.780281 4.518824 -6.0764847 1.7731392 28.609875 23.067118 -10.857245 10.120551 9.423406 9.670423 -3.5119066 -18.249817 -18.436592 -11.365386 15.231865 22.027254 -14.9315405 18.951775 -3.4851139 13.315166 2.024852 12.069923 -4.1987786 16.44339 -5.0578613 3.1426187 -6.2241282 0.24300194 7.2637115 12.383283 7.3192124	Ponceau S(4-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Ponceau S. It is a conjugate base of a Ponceau S (acid form).
73443132	-1.501586 6.930377 -6.3567166 -0.2780408 -3.5803866 -6.0678105 -9.365382 2.161463 1.4663029 7.853352 0.8214399 -4.3371773 0.28351256 15.779129 4.7469435 -1.3562752 7.667215 0.8424355 -12.851405 5.2835054 -6.09129 -11.92138 -6.699704 -2.8205717 -3.3307817 1.9652572 -1.3284056 10.242805 -0.57165134 -8.761778 -0.527336 -4.350936 1.792864 7.1654196 7.1652284 2.5384805 0.95366 4.1119347 -6.488421 -0.92418045 -2.6685915 5.645469 10.741819 -6.59966 -3.1086035 -9.363635 4.3901663 -0.7278328 -0.20715444 6.9739175 10.237293 -5.5048523 7.8261547 1.6487181 0.45050701 1.9898454 -3.5886655 -2.7500641 -4.137447 1.149369 4.148864 -1.4353611 -4.5314336 8.425304 -2.9898353 -0.78518677 1.5880842 9.033378 0.18528202 -1.1752381 -3.4214087 5.4638443 -7.0076303 -3.3618488 2.533652 -5.4784403 -4.5972013 10.424868 6.7262344 9.8592 1.0052968 -2.6652517 7.0235624 6.5606275 -0.8329814 -4.038467 7.3227468 -6.923054 11.93431 -6.4351454 -0.9613489 -1.3437297 0.13302523 0.89945865 -4.1126595 5.687231 -0.025026005 4.522532 -6.5406003 -3.8506992 -2.741117 -10.066342 -10.302649 -0.58892393 12.359476 2.592869 2.1689146 -9.863019 -2.2085857 4.2312346 -5.650541 -3.713611 -4.689994 -4.606105 10.680992 -5.782152 6.239506 -1.0165402 5.706734 7.2397127 3.3461132 -0.6495154 -7.999417 -3.3132896 12.999979 -15.2420435 13.321887 2.878727 -0.877056 9.2825365 9.943551 2.3026247 -11.128391 4.8703637 15.846431 5.63426 2.876792 0.0010180771 5.404119 12.726376 -2.3973427 -2.0633256 -3.2500856 5.047759 10.283824 -4.9632354 -2.8837252 4.0372076 -11.149326 0.46603885 4.992818 -5.364223 -19.660791 2.9251492 -0.57747555 -4.503355 10.695741 2.168861 3.576919 -10.76239 -4.535329 2.6852279 -8.255772 -3.512592 2.0818892 -2.4712877 12.457715 5.9659724 -10.018447 -7.121986 0.031475246 4.933801 6.5462117 0.03038349 -0.3897697 -7.495104 2.2810004 6.79421 -3.3981738 4.4072213 3.2625842 3.0000308 -8.534837 -4.4567294 5.17564 -6.399783 -9.708543 7.4045234 1.5747219 0.41033882 8.93543 2.693126 -0.18057042 -1.68222 -2.0432348 -1.7840432 5.8175416 -0.7966063 -0.25802672 3.183807 1.354013 -11.9821205 3.9026887 10.121552 1.3780779 3.4307528 4.0150886 -6.728636 5.605369 5.1683993 2.7805696 7.047292 2.405059 -3.025161 3.885842 2.6366665 -2.566581 2.8077738 -3.0803535 -6.253974 4.5380344 -13.670932 -4.846471 -1.4057114 -8.194713 -8.263115 2.6757495 -2.7567859 1.1151575 -3.9743514 2.9346626 8.03045 7.095033 -4.8345084 -1.1347572 0.12186843 1.9073064 -0.82893676 0.36864433 -6.143726 -3.6306365 -5.869665 -7.375631 2.0187097 -2.526115 -6.4705944 3.5254912 0.7258065 -5.191841 -6.174491 6.2459764 7.680704 -1.6466174 2.822655 -1.1145481 4.7495713 8.471012 -7.3441463 0.28119892 -3.5574453 -7.206052 -1.77767 -11.579318 0.30726784 -11.279403 -3.2178903 0.58629155 -1.0325654 1.7958192 4.2537503 2.7626128 -3.690556 -2.6728058 9.020059 8.128142 -7.5979414 4.0525436 6.883863 -0.24109942 -4.5298567 -13.702172 -7.3432207 -5.2129817 8.982051 5.920797 -8.15087 -4.7049756 1.8430344 8.888937 3.1387625 -1.5508986 -1.3893552 14.85016 -0.43050346 -1.9685049 -11.591933 6.804182 -3.6307948 -2.013609 8.896586	Iso-precytochalasin is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a gamma-lactam, a cyclic ketone, a cytochalasan alkaloid, an enone, a macrolide and an organic heterotricyclic compound.
51634	1.0535034 3.0370522 1.7467623 -1.4566478 0.2795823 -5.570052 -1.6441841 0.91035736 1.7067428 2.602142 1.2008884 -4.5578694 -3.4699705 3.699048 0.3444301 -0.138345 3.8554902 -1.3855677 -8.287166 3.95445 -2.904783 -4.6459746 -3.9708772 -4.450151 -3.062632 1.5590833 1.0041616 3.958766 -0.777548 -2.7192957 1.1465769 -1.349794 0.73838294 4.415891 6.747409 0.646318 -1.4972209 4.847673 -0.447481 0.8535126 -4.6298766 -1.2048153 1.1716641 0.6428233 -2.244511 1.3064818 0.41700986 2.1350248 0.5175815 6.5889363 2.815409 -0.697476 3.5229337 0.474191 2.5476732 -0.7877687 -0.36367068 2.1691167 -1.3898027 -1.4984281 1.3114642 -4.632891 1.0488812 5.121459 -0.4929948 -0.962415 -0.09253171 0.55982244 -0.90970045 -2.5961263 -0.03471218 0.5418868 -3.3495264 1.3893868 0.5087435 -2.4009295 -3.1624174 6.1611457 1.0660919 0.8250778 -3.1502273 -3.136984 -1.1346612 3.7416377 1.5129039 -1.5516603 4.7945395 0.72352844 6.099085 -2.8734891 0.58922666 0.87737226 0.4316033 0.030339837 -0.7177593 0.38478038 1.3078604 1.2463394 0.8810556 0.5357189 3.2311943 0.36104196 -5.5392537 0.10122663 2.1774993 2.735545 0.538095 1.6781491 -0.4157313 3.752133 -2.7432253 1.9353746 0.44085926 -1.8032552 6.1653476 -5.006521 -1.370526 3.7456388 4.5065737 4.099656 3.6676512 1.3661029 -5.1704683 -0.48052248 1.829119 -7.2466536 5.7390285 4.3287077 -3.1800885 4.374898 1.9516841 0.62573606 -6.1439962 5.5540442 8.524886 1.3812138 3.1827245 0.2954465 7.2180815 4.824308 -3.895411 1.2979535 1.6575552 1.352511 7.87501 -3.6398633 -4.7585773 7.62002 -4.895493 2.4444065 3.3531063 1.6529028 -4.215173 1.481244 -0.59005624 1.7946621 7.1271896 4.91997 8.354785 -1.9501601 -8.040693 0.01862549 -5.284616 -1.6096301 1.2909408 -1.6945312 10.808827 3.7813063 -4.0618052 0.66122633 2.9376216 5.1267076 3.4499578 -0.35026532 -1.287152 0.28187796 4.90545 5.473291 -3.6764414 -1.5961142 -2.1930385 0.7260334 -3.8714561 0.7710457 2.2576857 -1.2213798 2.3429897 -2.3220897 0.50559384 1.2274023 3.6010213 3.6191752 -0.06017174 1.121974 -0.29340753 3.4574163 0.28588608 1.4307461 1.731073 1.9645832 1.3935052 -0.5998967 1.9614743 3.8011355 1.5710977 -0.3151757 -0.30290416 0.0117639825 0.19116901 3.3751545 0.8765665 -0.24806288 -0.76514864 -1.5860744 -0.8401782 2.339378 -1.716918 -1.2945375 1.0768371 -2.72173 -0.11819104 -1.0548686 -1.4797506 2.8490007 -4.337367 -2.9011462 -3.6632483 -0.13760552 0.36186856 1.0091386 0.52042943 -0.23835407 0.34130612 0.8369407 -1.1276332 0.6582568 4.9780345 0.71967155 -3.920994 -1.5484593 -1.6651162 -2.7779844 -0.9617117 0.16313457 3.1319487 1.0624646 1.0391359 -0.7780368 -2.5317938 0.2934862 3.4096463 1.4266413 -1.2131035 2.217893 2.4948382 1.6290553 1.3207116 -6.098037 -3.3474956 -0.33913726 -2.3353434 -2.2114546 -0.81864595 -0.9192025 0.7348882 -0.79871786 2.5083613 -0.33782881 4.8206515 0.39485618 -0.2736383 -1.026499 -0.48946106 0.91403496 5.8784513 4.8047285 -1.6613874 -2.99021 1.5013336 0.7138644 -1.4398419 -1.6324012 -0.72772855 -1.3302128 4.108301 -2.4795449 -1.4612219 -1.9672303 4.1163807 2.5508218 2.2334037 -1.536475 8.28257 -1.308806 1.5070279 -7.42685 0.52351063 -1.2474693 3.395841 2.7922456	Miglustat is a hydroxypiperidine that is deoxynojirimycin in which the amino hydrogen is replaced by a butyl group. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor and an anti-HIV agent. It is a member of piperidines and a tertiary amino compound. It derives from a duvoglustat.
91703257	0.97217715 8.203182 -1.6631912 -5.8637733 -0.9040731 -7.3487463 -7.7788453 3.785857 -3.7649815 3.6636732 4.507553 -4.9057355 1.8374609 4.1723213 1.5104998 -3.5644026 1.908478 1.5857725 -8.899547 2.8124504 -4.6260347 -1.365268 -1.1037753 -7.517328 -2.3933072 -2.8642335 -0.7506675 7.837867 -3.5809684 -5.2331996 -0.590538 -1.8444097 -0.5939282 3.213772 2.5266564 4.2671366 1.6968077 3.8780184 -0.5697923 1.4498354 -2.8446636 3.192509 1.1851821 -5.1990376 -5.3862906 -3.897862 5.5570035 -1.1605005 -1.6356494 3.9600186 8.657499 1.0661972 2.5033803 4.1554556 -0.2183494 -2.0867538 -1.0654992 -5.2128644 -4.2841167 -0.33563703 -1.2029264 -3.157301 0.64710957 5.5945826 -1.7007756 3.8562417 0.6348875 -0.3141108 1.1091945 3.6095767 -0.8310609 5.175537 -6.369369 0.94885176 -3.132043 -1.1063008 -7.0386596 6.4349494 4.152188 8.029214 -0.47666705 -3.107688 1.1042744 1.6123803 -1.3519686 -2.2019823 1.0702785 0.6933521 9.805855 -3.2707415 -2.4163811 -4.7524953 -0.37382773 2.3505275 -0.11843334 1.1214145 0.6584251 -0.6168126 -4.377251 0.9095406 -1.0159466 -2.9365458 -3.8117552 -3.7160459 0.85142887 -0.4532156 0.06519906 -5.878375 0.48742598 3.4661162 -1.4955399 -5.296361 -8.415694 -1.6474804 5.291289 -2.4247384 4.360018 3.3340425 0.49219322 5.4840097 2.4504383 -1.4992733 -5.4041934 -1.260794 6.81382 -8.907043 7.7166567 7.0531473 2.6672614 2.3288546 8.192209 -0.7073566 -7.9933395 4.3095083 6.2959166 3.3912752 -3.4377208 -2.3834553 5.460926 4.890611 -4.1469264 -0.5752828 -3.160792 3.4271123 9.877294 -10.160883 -2.2665908 3.873937 -7.6520576 2.5043068 8.04534 -4.2564263 -10.155285 2.338889 -2.1469576 0.13248345 3.6298013 2.688701 5.2231507 -7.9144077 -4.4701757 -1.0937603 -4.538904 -4.4185405 4.561546 -2.9208229 11.631464 4.6673512 -4.5905986 -0.8043161 1.6598299 1.5065386 5.496407 0.9303657 1.6387223 -4.7592115 6.985092 2.8897061 -8.229557 -4.937994 7.423271 -0.705526 -5.493582 -0.30789793 4.4647717 1.7417635 -5.801343 4.61079 -2.043368 1.8813599 7.799735 1.2774979 -0.021774437 -3.431217 -3.5498762 -3.9960432 3.8113103 2.8201723 0.34026542 -0.17623198 -2.917727 -7.4076605 1.3301181 5.8668423 -0.4012016 0.6053184 2.4353688 0.08270388 6.2812343 4.4104013 -1.0835502 3.2496543 2.4269466 0.6502281 3.5024974 3.6259913 -3.9296942 1.5800877 2.9692748 -1.2493005 1.9689612 -6.399871 -7.331854 -0.61237544 -10.833784 1.2206061 4.917775 -0.10142981 -0.76065576 -1.9304148 3.0470533 8.532304 -0.9530458 -4.1270213 -0.63285875 1.2546921 1.3704162 -0.37556604 0.52310646 -0.43546858 0.6045903 -2.1705003 -0.93019944 -0.3442978 -0.009589756 -3.0691671 2.6766517 0.6256238 -3.6775823 2.7358723 3.691071 4.8055286 2.993163 -2.6548097 -3.7307456 -0.038558528 3.5784287 -4.9077215 1.1828479 -4.7507286 -0.63648605 -3.0520084 -5.7731385 1.2499324 -2.9259088 -0.69753593 -3.4829326 1.4598688 0.9988725 2.1737502 0.54995567 -1.8959613 3.2374635 7.0940623 10.029004 -2.1010995 2.113961 1.4899462 -0.92722476 -0.022303 -6.1899123 -5.937967 -4.240141 5.0685015 4.803219 -1.052195 5.6446815 -2.4158058 4.1197395 -1.2070352 4.638018 1.8954871 7.239239 -3.7462184 2.2978745 -5.911495 0.62246233 -0.07479451 0.37681234 5.5918202	Isobutyl 2-phenylethyl 2,6-pyridinedicarboxylate is a member of the class of pyridines that is pyridine substituted by a (2-methylpropoxy)carbonyl and a (2-phenylethoxy)carbonyl group at positions 2 and 6 respectively. It has a role as a metabolite. It is a member of pyridines, a diester and a member of dicarboxylic acids and O-substituted derivatives.
86289281	-0.49269933 0.93859655 1.647411 -3.994456 -0.64090073 -4.241141 0.018124789 2.0274992 -0.6913184 1.6434021 3.009179 -2.3892722 -0.1437928 -2.1055934 -1.1875365 -2.7686236 -2.1018538 -0.60015684 -1.8042059 0.53826225 -3.980213 -3.4781976 -3.5719473 -3.1796541 -0.90215737 1.3601466 2.3746226 1.4797521 -1.1266413 -3.2144856 -0.40196738 -3.8716962 -0.0034207627 1.9125949 2.1498094 1.7574689 -0.4816232 2.3398972 1.1720139 3.8440151 -0.8373803 -2.1836927 -0.636017 -0.35829872 -3.1403804 0.9169107 0.24157669 1.9068052 -1.8969477 3.596505 4.311673 -0.2692572 2.1960015 2.6919045 3.5572639 -1.1727859 2.120976 0.35582766 -1.0471663 -0.029582739 0.97231305 -0.88462645 2.3703187 1.1076688 -2.3320298 2.7541223 1.9855835 -0.109169096 1.341991 -0.33302388 0.87183446 2.1845157 -3.7845435 -0.50780225 -2.923138 -0.17211637 -3.2790573 -0.47257006 -0.09002456 2.2362664 -4.1382895 -3.0570903 -1.2768681 1.8361588 2.1334076 -2.3184702 1.3647587 2.9316347 1.4291081 2.0490355 -0.2701097 1.4336681 -0.67393076 1.6819651 -2.3119648 0.27958673 1.3216448 -0.36703414 -1.5033817 -0.38586095 1.5840933 1.0092767 -2.4956136 -2.5866156 -0.9821922 -1.268545 -0.946632 -1.4912627 0.64854103 2.6939604 -3.0181005 -1.8326856 -2.4227555 1.4751122 2.664416 -1.3432062 1.2651877 0.8737018 2.3294182 2.2125797 3.0819077 -0.43228078 -2.264657 -1.2798135 1.2469298 -3.8430383 4.9563446 4.9891787 -0.3073538 1.2133337 3.6978452 1.1870914 -3.3179038 3.2532275 2.1446736 0.10673143 0.119504295 -0.77462065 7.140002 0.20118797 -0.6632954 -1.1425232 1.3827181 4.2900286 4.105755 -4.276168 0.69925535 2.9708033 -2.3022313 0.30930674 0.19497082 1.3048397 -3.6169574 -0.06562501 0.92784774 -0.329142 4.182501 1.3823407 3.895203 -0.24868481 -5.1940837 0.99505395 -1.6065243 -3.399969 1.4598083 -3.8792198 3.2607539 2.095287 -4.32928 2.3206377 1.017204 3.449288 0.40406698 0.28411326 0.36766034 -2.3132563 5.35211 4.6501493 -2.8500843 -6.198937 3.0004683 0.2099204 -1.9388452 1.8401765 1.1126451 0.15436913 -1.8568888 1.115336 2.1627152 2.7392209 3.5785599 4.8966765 0.06320462 -0.9787629 -2.865841 0.9377904 0.64160466 1.8460392 1.4157085 -0.03730265 -3.843469 -0.8672596 1.2024162 3.2082376 -0.8977398 -1.2534764 2.3598928 1.6468675 1.484833 2.5963569 -1.0889045 -0.56012154 -0.15479627 -1.435586 0.59635353 1.0590471 -3.2930443 -0.8757666 1.9629503 0.6254244 0.5683034 2.4464471 -2.5160518 1.7204117 -3.887188 -0.31391558 -0.8062985 0.9391429 -3.285627 2.4078798 -1.0600414 1.1683645 -3.2704496 -1.13575 2.2961528 0.3772952 2.6817691 -0.5786292 -0.74222755 1.5516654 3.0495617 1.2822368 -0.48690385 -1.6846634 1.5931594 -2.0346508 -0.9447576 1.1014378 -2.6514075 1.6578702 3.1429822 1.5104595 0.30192623 2.4770398 -0.9453475 -0.55646974 2.7937222 -3.4741185 1.7234675 -0.51906663 1.499419 -2.0595398 0.23539719 -0.54739475 0.693769 1.0735017 0.6259961 1.8737831 4.1644325 -1.3512747 -1.3863277 0.8563267 2.5632012 3.0364935 3.6834269 -0.882652 1.0113962 -0.026387714 -1.3790488 0.010070935 -2.1195624 0.104738176 -1.4749569 -0.0882328 4.0050263 -0.99939674 -0.044216733 0.2545101 2.2597454 0.007640913 6.0279813 -0.028713036 2.7603054 -2.4744089 -0.73776066 -4.2435985 -0.7855496 -0.45602348 3.4340477 0.7664775	(2S)-2-acetamido-4-aminobutanoic acid zwitterion is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of (2S)-2-acetamido-4-aminobutanoic acid; major species at pH 7.3. It is a tautomer of a (2S)-2-acetamido-4-aminobutanoic acid.
6443791	8.05991 6.6878896 1.5806557 -10.984577 -8.320747 -9.277211 -11.325308 1.8925264 -10.19254 13.47859 20.004152 -7.1163716 13.354516 5.542005 8.290278 -10.981362 10.341385 -0.7206704 -17.791613 -0.41706404 2.5934935 -7.975042 -4.877742 -11.965748 -10.923589 -1.8076417 12.475213 23.541698 -5.157218 -12.057919 -3.4032733 1.3575549 -3.0500565 2.8354235 19.174652 8.007633 4.65382 0.32713127 6.3520126 1.2445159 9.37344 -1.0898781 0.060876273 -6.5398617 -2.2839186 7.6871715 -1.9035274 -1.575738 -0.52415675 -2.1783419 11.463042 0.88756377 2.6546314 7.6496215 2.035978 -1.4570775 -6.384262 0.7333438 2.3512743 -8.603027 8.599953 -2.1741438 -0.9011775 11.565956 -5.1795254 5.9561796 5.14049 -0.93967175 9.496739 -9.117479 13.019033 1.477819 -18.32388 -0.2689647 -6.2558904 -1.1627362 -14.657789 7.7425117 7.042085 3.472968 -6.9029865 1.7083361 -2.468215 13.927436 1.985672 -2.134303 -7.4420843 -7.868218 7.9550548 -1.8675642 0.67959 1.7175872 11.037768 3.9888492 -2.2142348 -0.07289192 3.0155208 -1.6959599 -1.925187 -1.5438724 7.8795075 -4.65023 -7.1441183 -2.73919 -4.414285 8.268092 -3.2361128 -1.150795 6.7588673 3.992861 -2.661242 3.0540884 -17.4396 -10.622065 -1.7145609 -6.781583 -8.247963 12.282832 7.2370234 15.364004 11.891108 -2.6597514 18.897612 3.6474729 6.9660244 -19.411467 11.198022 9.814172 -3.746253 10.18708 3.5885081 -2.526251 -14.147526 8.206677 8.987585 -5.8097954 -2.964889 -0.64202154 22.216927 13.485761 -3.6642463 -0.2059975 1.4679999 8.438933 9.040679 -29.683323 -7.483727 5.967622 -9.802913 -4.412187 -10.390105 -1.0255011 -14.694182 9.571891 10.736266 -8.215359 -3.6779456 12.13569 18.280918 -7.218219 -14.322628 10.333277 2.9922829 -9.808891 6.7285604 2.824263 1.149775 17.080826 -9.384182 0.9216869 1.0520351 19.442455 -3.1015081 9.496953 -8.128641 0.47517097 14.430984 9.819559 -3.982154 -4.5144424 3.3575988 -0.93837386 -13.9707155 -3.2344797 3.0612786 2.6478946 -13.8343 1.1758404 -3.37479 -0.19637856 5.332918 13.355186 8.135005 -5.5535064 10.48657 8.693221 15.953867 -4.6293063 8.972579 8.010153 6.7009816 4.4599867 0.6162122 3.5796683 -4.181923 -4.9883466 5.59145 -9.683036 7.922998 -5.0272517 -4.9470043 6.6176095 7.4244328 -7.519821 8.161038 -3.3983064 5.7556696 -6.653163 5.0540614 0.5991963 1.4830886 13.30562 -9.260363 2.7174547 -10.155072 10.676074 -4.796061 3.0167491 1.5396343 8.356316 1.5496264 6.3923206 -0.1645914 -7.680212 2.7957406 -4.7584743 -3.7080536 -10.72525 -9.493583 -15.206626 -4.784875 4.5717044 1.1072686 -6.7305136 -3.7945576 10.610272 -4.9973326 2.0695355 -6.834693 10.049437 3.15389 3.0238287 1.3347926 1.6300731 1.2811595 -6.8160195 7.1059895 0.22197925 -5.128438 -5.697159 -0.048794836 -10.195347 -8.563824 -1.9402499 -4.509868 11.744223 11.436548 5.651 7.645767 -2.9099653 -6.579412 -6.8640575 3.177063 6.5269117 -6.7687755 7.400463 -0.89522827 10.782817 5.8101954 -0.5699556 -16.956282 19.068895 -6.98735 -0.5654536 3.5005808 2.6879048 -0.74597275 1.5584427 9.501267 11.369401 9.269975 6.1007957 1.1613711 2.7857528 -4.33208 -4.9194913 -1.3732126 6.199945 5.5083194 3.106313	4,4'-diaponeurosporene is an apo carotenoid triterpenoid that is tetracosane which is substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23, and contains double bonds at the 2-3 and 22-23 positions, and E-double bonds at the 4-5, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, and 18-19 positions. It is a yellow carotenoid pigment of Staphylococcus aureus. It is an apo carotenoid triterpenoid, a triterpene and a polyene.
94291	8.480175 6.0690703 -1.6980748 -2.697447 -4.0447927 -7.2110124 -6.607342 -0.16437525 4.219703 9.244353 7.534542 -5.7030687 -3.1942525 11.202688 2.0002267 2.1508489 14.775986 -1.9659885 -12.066301 7.638811 -4.995212 -11.003095 -10.633146 0.47478175 -10.388625 1.2108278 0.70691484 15.739289 0.03161574 -6.319423 3.0821552 2.2069123 -0.44913793 7.4405327 13.070146 -0.9712259 -1.3274286 6.197188 -6.216717 -1.6599094 -8.933987 3.6608286 13.167495 -0.36392778 -0.0882062 -3.048035 4.1546235 -2.2912004 -3.2648654 6.569394 6.318496 -6.3654623 6.3337655 -2.888653 2.7305012 9.439297 -2.0483396 8.336836 -2.5773404 0.14054495 8.74928 -7.958556 -4.25763 13.696749 -4.595344 -4.78202 3.0695798 6.6534276 2.217063 -4.8375316 -6.7548656 2.6179502 -5.407209 0.9360747 6.438047 -5.658431 -4.146914 11.618649 4.4983644 4.400386 -4.5107737 -2.596732 -0.13879275 9.661124 1.6109172 -9.156015 6.5486016 -5.7875004 13.333479 -6.923286 6.0203547 -1.9078683 -5.352259 1.8188643 -5.281102 5.3992624 -2.102159 1.128383 -4.3746347 -3.2563097 1.8901794 -10.619229 -10.74988 -0.098303124 11.748176 6.028723 -8.5465975 -8.420944 -6.9063783 9.057009 -9.563451 3.5296226 9.793468 -0.475287 12.486062 -8.026441 -1.6841272 -0.47485563 7.5822067 7.5367565 3.2231262 3.8816266 -6.081075 -2.6821873 9.511049 -12.921164 10.638088 5.279997 -6.5049753 9.030377 0.6919581 4.076952 -11.069441 3.8139396 12.004477 3.2968855 8.539422 3.7052968 7.635467 9.501834 -4.7655554 0.05334416 1.321068 4.1679745 0.3520258 -2.4406028 -7.739998 7.4158154 -6.0926523 -0.07553254 -2.002265 -0.305012 -6.747179 1.4621059 4.151688 -1.2129953 8.542806 3.87287 6.4840827 -4.8820534 -9.4611025 0.35171145 -8.653078 -3.7319033 -12.59835 -2.9010549 13.988428 3.4971943 -6.843615 -5.6144247 -0.96511716 4.868925 2.7455716 0.19851497 -4.5724964 -1.6641355 0.40575305 9.967462 -1.8706598 6.0003896 -5.5419292 4.849077 -10.242608 0.90450454 4.9176626 -0.29747507 -0.035848774 -2.4682984 2.8386624 2.5464804 8.598681 6.109723 4.643904 -5.7786207 2.7284372 4.4905725 7.914727 -0.3559301 2.5339646 5.066104 5.420673 1.8682888 5.949605 8.909244 7.439776 5.942783 3.165084 -0.88027155 1.8611449 7.499362 2.2391176 -2.3149393 -6.4312353 -7.3327847 1.9520535 4.509079 2.8208165 -4.8504076 -3.2293823 0.35538954 5.795594 -8.931243 -3.3729513 -0.2762849 2.0703828 -9.925134 -4.944524 0.32540864 0.5972327 4.930098 0.20904556 -2.4943213 6.0208592 2.3611283 -0.28430578 4.663506 3.5061512 2.617065 -2.7837079 -9.491914 -6.1995273 -4.5254407 -6.9131675 2.9194336 -4.2870727 -2.0859942 -1.2328162 5.6808553 -2.7164845 -7.3100204 3.9332523 1.9782217 -2.8333604 4.126336 0.2889315 8.934405 6.122211 -6.233947 -0.019577906 2.4413853 -8.132979 1.1990243 -4.219672 0.69882804 -6.906119 -6.868332 0.6897624 -3.5178587 6.3598723 0.37965447 -1.1968778 -2.0148845 -4.497311 6.260793 10.66266 -0.7319649 -2.134982 -2.8998933 -4.613459 -6.591546 -10.086229 -5.532839 1.0812898 2.708885 -0.2678586 -10.830669 -13.976479 -2.9377542 12.493047 4.7355967 1.2526102 -4.3949175 15.999633 1.2610786 -4.124418 -13.733988 2.335369 -4.8449717 2.761113 7.1933203	20,22-dihydrodigoxigenin is a hydroxy steroid that is the 20,22-dihydro derivative of digoxigenin, consisting of 5beta-cardanolide with hydroxy groups at the 3beta-, 12beta- and 14beta-positions. It is a 3beta-hydroxy steroid, a 12beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a digoxigenin.
259994	-0.67093533 1.5305101 0.6605952 -1.6065292 -1.2251033 -1.6827163 -0.6250107 -0.019417517 -0.40078264 0.42863178 1.1498975 -1.9219247 -0.9028789 0.6965689 -0.27974486 0.2983768 -0.11110936 -0.9680722 -3.3295891 1.0002531 -1.5752851 -1.7361412 -0.8116004 -1.3854582 -0.8072555 -0.08080677 0.267223 1.4103754 -0.2817989 -1.2544386 0.92498004 -1.327319 -1.2440827 1.076526 2.1262267 1.4974644 -1.0845497 1.5472796 -0.79778254 0.41608295 -0.5625843 -0.68503654 -0.54637134 -0.9646807 -1.0046358 -0.08085885 0.287631 1.0948999 0.15925986 2.625112 1.2112565 0.3690033 0.8904712 0.29778215 0.40775993 -0.023702659 1.2552462 0.84982157 -0.2665722 -1.418792 -0.32501796 -2.133665 1.6785082 2.2370524 -0.3662851 -0.09453058 1.6445076 0.2924617 -0.514554 0.091932386 -0.19382438 1.5292164 -1.2002604 -0.10471229 -0.89759403 -0.45488942 -0.87666917 1.5514181 0.3851042 0.9901771 -1.2575507 -0.060475826 -0.2458584 1.0204992 0.9514666 -1.1273801 1.2254598 0.749196 3.095881 -0.49403763 -0.5461736 -0.80196404 -0.24449947 -0.07739193 0.30583388 1.5192994 -0.13547768 1.1079167 -0.49386895 0.37242717 1.2111502 -0.4698065 -1.2628487 -0.95468307 0.074464686 -0.30169564 -1.1264707 1.7881317 -0.1772634 0.18388635 -0.9816897 -1.3747604 -0.9916127 -0.7477418 0.8219664 -0.6992579 -1.1739914 1.1858263 0.4487303 1.1572254 0.64404917 1.0715249 -1.6055198 0.27333525 -0.0907959 -1.2673519 1.5095143 1.9821724 -1.0684441 0.33927804 1.3950384 0.22332421 -1.6588411 0.78987867 1.7145966 -0.16398902 -0.36275855 0.46684822 3.2948806 0.417269 -1.7237421 0.038933046 -0.4532218 1.072842 2.4153976 -2.7051766 -0.7260198 1.5893247 -1.2244368 0.6330445 0.2985691 -0.34051543 -2.6666641 1.3147569 0.15280075 0.07397172 1.3667632 1.7689494 1.9423913 -0.8899706 -1.1904892 0.007311507 -0.41204682 -1.4092027 0.6154475 -0.0012560934 2.4428766 0.32681003 -0.2973312 0.99631435 0.1249145 2.0200531 0.49873075 -0.4669642 -1.2068207 -0.11896564 2.3546107 2.2055125 -1.5451436 -1.9178239 -0.59980464 -0.46968985 -1.5618207 0.64856595 1.0208591 0.1898191 0.13798754 0.62243843 0.8398342 1.1515622 0.9808287 1.9488593 -0.118676476 -0.28547972 0.5058351 0.28792638 1.0074687 0.80113053 0.41616425 0.15691148 0.3290817 0.357042 0.9144731 1.4441613 0.5613854 -0.49472576 -0.26708817 -0.466313 0.23963822 0.4846073 0.7996249 -0.264518 -0.5866038 -0.22346255 -0.6327727 0.7504851 -0.6343267 0.58038515 1.2620032 -0.7882787 -0.43742895 0.25552619 0.13485077 1.7211438 -2.0567646 -0.29221106 -0.71987176 1.1315675 -0.72267467 0.76696354 0.8025085 0.846522 -0.42588156 -0.5514406 0.91101027 -0.931281 0.77644503 0.3565591 -1.3965644 -0.9037499 -0.6684587 0.26935273 0.9421457 -0.37866184 2.187557 0.45436877 -1.0940523 -0.29662696 -0.6435341 0.3282357 1.2310936 0.6050977 -0.20127413 0.63167727 0.56829756 -1.3469977 0.8802662 -0.9125403 -0.3523277 0.86364186 0.0011350773 -0.8945087 0.1093839 0.096614644 0.549579 0.6297854 1.4251094 -0.27632472 1.2547861 -0.90693694 0.52043 -0.43938732 -1.1593719 -0.1835595 2.4395576 1.8799949 0.15001881 -0.6573249 0.38328028 -0.36169368 -1.0561318 0.36739117 -0.07245528 0.6795125 2.189866 -0.5446871 -0.82468563 0.47095764 1.6655662 0.6425665 1.2738826 -0.14880562 2.3756342 -1.9524891 -0.3393243 -2.856652 -0.99775684 -0.02256377 0.7760159 0.8816527	(R)-propane-1,2-diol is a propane-1,2-diol. It has a role as a human metabolite and an Escherichia coli metabolite. It is an enantiomer of a (S)-propane-1,2-diol.
70789050	5.5889025 14.071062 6.1167774 -15.702903 6.278496 -20.621754 -3.136867 13.155183 -5.3026457 7.9498143 11.420733 -20.736385 -3.2048473 -2.9104412 -2.2884383 -8.782254 -2.5904617 7.661229 -29.292418 3.5832396 -17.21958 -16.37991 -4.6167135 -29.435213 -10.516467 19.709927 2.8656914 17.88404 -11.242245 -13.846913 2.918967 -10.539186 -0.328968 16.914112 22.18814 12.19214 -12.507812 33.497833 -5.2054305 15.906556 -12.113855 -19.145754 -3.2066202 -5.241584 -23.2782 0.28769624 -5.483828 9.941075 -2.8491313 22.113008 20.093815 6.9749217 17.067757 11.339359 19.306524 -15.833748 2.7843938 1.7025365 -1.7810309 -7.846134 -0.64022064 -26.904808 5.7255225 28.589748 10.460595 1.5036061 0.14027707 -0.9578814 4.752909 -7.707188 -1.0894933 -1.9949929 -14.400131 15.054369 -4.1706057 -0.8779889 -9.395702 15.919291 2.038939 3.704493 -18.412626 -9.543653 -1.2497499 15.15508 5.774976 -1.9603562 14.523059 8.714565 28.621078 -12.684991 5.24408 12.42342 11.02556 -1.8902187 1.1705874 -2.1166017 9.07211 0.9487018 12.194315 15.717531 16.516485 12.394928 -16.825357 -1.818012 -13.220418 10.125739 3.435864 6.0332646 9.059903 21.367327 -15.238372 13.712818 -14.144101 -3.329495 11.240138 -6.6642876 -4.8785253 9.806855 18.267841 23.009804 28.969282 9.449078 -24.384531 -2.494348 9.903548 -37.212986 21.78156 27.191418 -2.4996917 17.342535 24.07686 -11.25868 -13.049108 15.36957 24.522867 -4.573776 13.776479 3.2125697 34.76493 2.766136 -16.363113 2.2722368 3.3397489 11.794276 33.638733 -33.108646 -13.345856 30.574291 -22.936523 4.015777 13.4721775 2.1107662 -18.782131 7.229595 -11.662344 10.41696 22.019333 26.381516 38.26939 -3.762619 -27.092262 5.769786 -17.915575 -15.736387 18.569048 1.0361885 25.457434 21.090004 -15.361793 14.744738 13.170357 25.284927 0.38538113 -0.44607836 -6.4243054 -1.6830956 34.199646 16.714018 -26.597692 -28.652246 -2.5947297 4.0229554 -14.210126 3.5647807 15.634296 7.4989653 0.12952545 -2.8630848 12.80391 18.61589 8.360152 29.800589 -5.673511 0.12968618 -2.2601056 6.204546 1.6196603 15.630942 9.524409 2.7657158 -14.997304 -3.516063 10.745594 13.326884 7.018161 -15.537335 0.52417946 2.4842658 2.1160452 6.761151 -6.619875 -3.4409244 7.116697 -18.41243 -3.4524803 2.376165 -17.462484 -1.3089055 22.07758 -10.962924 -8.721136 8.994793 -10.260794 13.20981 -38.152836 -2.1950145 -14.402181 0.47148064 -12.089392 17.366158 -0.5048756 5.2841635 -12.500598 -7.269397 0.5230409 0.2953133 29.035381 1.1220948 -12.85125 1.6735052 -3.0829747 -8.476556 6.333687 -6.8470445 14.089916 8.6683445 5.1352353 -9.292742 -8.180044 13.996493 13.485632 -1.1444373 -4.403793 8.661665 6.1285224 -1.3125573 11.033609 -23.209087 -17.208408 -6.008705 0.5440887 -13.283548 0.6257527 -9.171955 14.520658 -2.2997174 4.2287726 -12.553075 20.500023 -8.194003 -11.051928 -6.6249847 3.1853626 2.704354 9.744005 29.960125 -10.119147 -15.126064 18.540846 -5.454473 -7.2139115 -6.3618 -7.154431 -5.968643 23.931763 4.0045476 1.1272901 -3.990315 17.013021 12.261431 19.412926 2.1008563 20.65252 -1.9918284 8.635068 -22.145815 9.333946 -1.8720866 13.949877 13.092484	Ins-1-P-Cer(d20:0/24:0)(1-) is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as tetracosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 44:0(1-).
52951748	-4.598471 9.456233 4.09956 -3.5694058 0.40483937 -25.326277 -4.0943704 2.840994 11.833417 3.7309153 6.1544414 -13.809714 -9.22844 19.687832 11.397543 -2.6937394 10.704859 -7.6090183 -33.12458 14.81736 -9.04274 -18.113472 -9.374326 -11.896073 -6.2472687 1.9132578 0.7617329 12.5247 -1.614389 -6.025916 1.3977194 -0.56647366 8.218436 10.072325 15.97861 4.5309114 -4.0283937 10.967327 3.5078313 -2.1690195 -11.19174 2.7727172 -3.2812634 -6.639494 1.1909413 -0.67513925 7.3401423 2.1398964 2.1104693 24.929342 11.237223 -2.6755328 10.54703 4.43927 10.831881 2.3838086 -8.994813 2.8151386 -5.7885575 -2.8288395 -0.6411723 -8.806694 -2.0894425 5.3224883 -4.811864 -0.9882152 3.2523 5.7670054 -3.5000756 -2.7118328 4.2638555 2.1646852 -7.299058 4.869042 -2.0947025 -9.893654 -18.980442 21.51786 6.4823895 8.360363 -4.4264092 -11.565426 -3.1271725 1.1662338 5.425907 -1.5488304 7.8369923 0.49501368 15.818026 -8.517573 -2.0839987 -8.065623 -1.0284603 0.4441087 2.5271957 -4.1342077 8.622691 4.1851335 -5.0634017 -1.4200836 7.02891 -7.822826 -18.91196 -1.8601148 13.211028 5.8949766 0.5533511 -0.98352593 4.834834 1.2670662 -10.2545395 4.3233347 1.9522878 -3.956648 20.327623 -13.66558 -3.9209373 2.0373297 12.204592 14.9387665 13.800971 3.4043796 -16.832342 -5.9951315 11.594406 -22.896385 17.194468 11.439328 -16.417843 8.535505 2.2508457 5.047071 -16.78577 12.269857 30.138605 11.036533 3.7104254 -7.3264966 16.965382 19.82443 -12.023207 -1.7161994 2.281732 9.021829 29.430702 -12.61269 -8.529846 13.522497 -16.408453 3.5875213 17.930147 -0.579262 -22.795856 4.7988625 -5.5732093 8.791332 21.856335 9.589763 16.422125 -12.222272 -16.92045 2.3291795 -8.59082 -5.595007 15.253867 -4.6474037 34.63791 9.488984 -8.585803 -3.0420868 6.599449 11.262776 13.810117 -6.36146 -1.1278269 0.64677984 14.580806 10.218502 -6.287239 3.1751559 -5.7044 -0.8575787 -17.868582 -3.7658827 4.8534627 -6.2137523 -1.1539534 -3.362575 1.6223553 -0.5341001 11.768241 3.6303031 2.2375882 7.3446665 -6.978892 6.224608 4.3157363 -0.98244005 -1.0557184 -1.15083 2.7981114 -9.291074 7.160115 13.606992 2.82601 -0.9496051 -5.286442 -1.5941515 4.378462 9.024999 -0.8934209 4.893968 -6.47922 -3.2210677 -0.14823069 7.4649773 -2.9799173 5.9203124 3.450322 -10.349445 -0.69789505 -10.201341 -6.1771812 6.2964144 -8.577145 -10.899225 1.0416483 -1.4613252 7.646052 -3.7795112 3.832508 10.602396 5.8632283 -0.876098 -7.856766 -1.596159 8.266713 0.68565875 -11.443819 -6.479467 -2.698668 -9.717293 -6.6558595 -1.0039343 10.006809 0.83895004 4.7459254 -5.788072 -4.6309648 0.460241 4.125894 8.866468 -1.6952835 4.9429827 2.5381618 6.28125 3.3018587 -19.487963 -4.021319 -4.1206183 -7.5643053 -10.872791 -2.0466683 5.67956 -6.956428 -3.3841388 5.8879504 3.437009 7.7572737 4.148464 5.364917 -1.577882 -0.31819028 11.943817 23.545303 12.1040535 3.6862702 -0.86858153 8.104653 3.3160136 -7.6668143 -10.661406 -4.5471373 5.0528746 13.947467 -12.784263 -1.8740071 -3.9132783 18.762615 5.8871965 2.6220624 -2.893174 22.868164 -2.6295266 7.149245 -15.769336 1.3914897 -5.382279 9.2259655 7.633401	Pedunculosumoside F is a homoflavonoid glycoside that is ophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
10667	-0.80471444 4.167195 -3.533127 -0.68071693 -0.9783091 -3.891456 -4.9210157 1.3904107 -1.9811317 3.083951 2.531993 -3.1413412 0.5123759 5.874276 3.063637 -2.0764072 1.8047605 1.799528 -5.384833 1.4938674 -2.6441822 -2.4422941 -0.21123308 -1.3271446 1.3301233 -0.93472004 -1.4004594 4.211012 -0.3951702 -4.068618 -1.6548423 -0.9423556 1.2810268 1.4458685 0.48409235 2.8517807 0.23355922 0.7772612 -0.02600503 -0.7193235 -0.26768774 1.194615 3.0546517 -4.131616 -0.9756224 -2.0647442 3.6598818 -2.081247 -1.2398765 1.3992028 4.89482 -0.057680055 2.7736723 2.5304976 -2.3964155 -0.08630546 -1.7394983 -4.208373 -2.1771693 -0.2520584 1.2789598 0.526358 -2.361363 -0.8881762 -1.3706951 1.396997 0.27000415 2.3094976 -1.7101545 2.3374848 0.35514227 1.9326594 -0.8714172 -0.0017888993 0.056194212 -2.6120665 -1.7450839 3.9301717 3.7010896 4.712802 1.5605786 -2.4473453 1.2852207 0.8561047 -0.6700739 -1.1790073 1.2227775 -2.8025057 4.169796 -2.2906747 0.16218498 -3.052402 -0.05431232 -0.1709798 0.20734307 1.5239472 -0.34528702 -0.13390467 -4.30448 -1.0343493 -3.9231417 -2.8494627 -3.5630093 -1.7633363 4.2598343 -0.23403423 0.34576836 -3.2716563 0.18829265 0.59507275 -2.3738496 -3.586578 -2.696729 -0.9136795 3.5387254 -0.38063228 2.3150225 -0.37292334 0.79580057 2.6142454 1.4479064 -1.577823 -3.5729651 -0.78097606 5.09654 -3.6563833 3.0115464 2.5381558 0.05312533 1.110075 4.1083245 0.64246756 -3.652303 -0.62734896 4.178103 2.8164005 -0.32831794 -1.9641396 -1.1647712 4.2702827 -1.4847766 -0.36392564 -1.1884758 2.610812 5.1206493 -1.569946 -1.680028 -0.89236873 -2.316596 0.059998438 5.8246284 -4.8092275 -7.7620454 1.2797757 -1.7865084 -1.2835524 2.2963176 -0.4780789 -0.8826598 -3.913434 0.7329607 0.79320353 -2.799056 -1.4199406 3.9136574 -1.7127397 4.8201437 1.5434806 -2.7593205 -2.4342594 -0.47192332 -0.11423594 3.1345427 -0.992211 2.1796105 -2.668503 1.9928652 -0.86595964 -2.6005194 1.5737612 4.215759 0.86605954 -4.066135 -2.5407827 1.3590499 -0.3154642 -5.8797398 4.2808027 -1.3446603 -0.5014043 2.7456865 -0.20647874 0.7082739 -1.1231774 -3.838235 -1.5415306 3.751751 0.46570134 -0.7393829 0.2232177 -0.41765657 -7.5172462 0.0061516166 1.5408912 0.85561144 2.6571386 0.5465124 -3.43866 3.2642493 0.5612477 -0.69404274 6.5551434 1.8567096 1.1337044 3.055593 -0.59586245 -1.8733661 1.6453754 -0.58900034 -2.924872 1.571812 -5.471672 -2.1860023 -1.5293311 -3.538889 -0.40562087 4.57351 -1.6207967 1.742286 -3.279641 2.1400025 6.001336 3.2076724 -2.5257473 -1.1324068 -0.41368353 -0.9057014 -0.8001369 1.1010798 -3.034608 -1.8416468 -4.306006 -3.9259288 0.6390551 -1.8930705 -2.7612655 2.8397365 -0.40765506 -3.1639981 -0.24207217 1.9631896 3.6797514 1.6900349 -0.8415966 -1.0387794 -0.18324393 3.1619198 -1.5123396 0.7043539 -3.8263748 -0.88388425 -2.568044 -4.3176975 2.5987253 -3.9046338 -1.1983116 0.084795 -0.29679504 -0.5007902 2.5579033 1.5794059 -0.6273294 -0.4668664 4.7641945 5.232091 -1.4126475 2.8988574 3.0114188 0.84580857 -1.8748102 -4.881757 -4.485079 -2.2728107 5.2034445 3.2840247 -1.9626273 0.81244034 0.62031424 3.4078746 0.91545844 -1.2782016 1.822475 4.063925 -1.0064745 1.3149481 -1.9787102 3.5942545 -0.058703803 -0.6598173 4.2038655	1,2-naphthoquinone is the parent structure of the family of 1,2-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 2 of the naphthalene ring. It is a metabolite of naphthalene and is found in diesel exhaust particles. It has a role as a carcinogenic agent and an aryl hydrocarbon receptor agonist. It derives from a hydride of a naphthalene.
449381	-0.13765056 3.938257 -1.9868661 -2.0540884 -1.1328638 -6.7149463 -3.7537513 0.4883781 -0.17749488 3.4224687 1.9233544 -4.048253 -1.1823587 1.2224002 0.14670008 -0.6573559 2.2546194 -2.7348032 -7.807508 5.662428 -4.541357 -7.436142 -3.3271022 -4.3994727 -2.385692 0.8936937 1.0119607 5.719809 -1.543926 -4.4830403 2.3806894 -3.7445223 -0.65757257 5.2723837 6.7055745 1.8199651 -2.6737397 5.0220013 0.23715238 2.3135707 -3.3952456 2.81368 1.5684078 -1.2121841 -2.6230667 -2.7861364 -0.1297693 1.2004501 -1.9237311 7.6298437 5.9196987 -1.8512142 3.5216928 2.7992282 4.6677923 -0.5555543 -0.6249589 2.6200352 -2.6461012 -2.3797114 1.4465938 -5.274233 1.7371385 6.6185923 -2.9349837 2.1494584 3.2599518 2.9200823 0.054942533 0.40897822 0.5215344 3.2255266 -7.7323537 -1.5049477 -1.6099204 -2.438948 -6.366824 4.751369 3.1785946 3.8896134 -6.2065873 -1.8318667 -1.7258126 4.798772 3.6300268 -4.4180217 1.3566245 0.005704701 8.734425 -2.2877805 -0.25765395 1.2708783 -0.52172685 3.5965357 -2.5224953 1.2725827 1.901611 -0.16102308 -1.5150816 -1.0535285 4.778599 -2.261718 -6.1181865 -0.95663303 1.9612676 -0.7996111 -1.5485213 -1.6490493 -2.2968693 4.614876 -3.0759833 -0.7870889 -3.820865 -0.06761904 5.016417 -2.9894097 1.3331659 4.7468863 4.3074927 4.7784986 3.5361762 0.020429194 -4.1125636 -1.1570647 5.1308393 -7.078541 10.408052 5.8533382 -3.3951473 3.5012555 6.312358 3.1730096 -8.486093 8.059586 8.905613 0.34037346 1.0798405 0.44052705 9.729843 5.556046 -1.9829973 -1.5693243 -2.4204497 2.7973254 7.419415 -7.2429414 -2.4845073 7.0640206 -4.8725243 1.7034352 0.7601574 0.29812372 -6.1623836 2.5226834 1.2404275 0.009887759 7.948972 4.470811 7.1425686 -3.109293 -8.853882 -1.0841521 -4.8519444 -2.335458 1.8838634 -3.2284663 9.17833 4.5465746 -7.304999 0.051911265 2.4494064 4.9830656 3.3079329 1.3513069 -1.5146809 -1.0696987 7.542903 8.086586 -2.96851 -4.5701113 -0.005977869 0.69154686 -4.8363647 -0.19523555 3.2507722 -0.72592247 -3.3010345 -1.1417565 3.3676953 2.662267 3.4195602 3.4470544 1.5204588 0.87368935 -0.50920314 0.6870989 3.5203226 1.0714551 1.9075434 1.3877974 -1.9245796 -3.593976 2.6004543 6.1084814 1.0611287 0.29708207 3.0366094 -0.8124458 1.897478 3.8369021 -0.24284065 -0.25524577 0.31343386 -1.3804688 0.59500307 3.9684925 -2.7699804 -2.7499802 2.7439418 -1.7006538 -0.4681282 1.3219932 -4.1495366 5.13444 -6.8511076 -1.8154558 -4.8141017 2.063533 -2.4923558 3.2414389 0.76791143 2.723619 -0.513708 -2.9201412 2.1595378 2.5323784 3.777422 -0.35210222 -3.8805287 -2.2571003 -0.9555878 0.08497037 0.87081033 -1.1459306 1.1571145 -1.8217223 0.7174784 -1.293214 -3.2798371 -1.565551 2.913369 1.8934554 -1.100406 1.7799537 0.9420752 1.0547426 3.257849 -4.940204 1.132065 0.6513045 -1.0496888 -2.0433526 -2.4831452 -3.3255496 0.83215785 -1.0798192 2.4345837 2.4824977 4.811175 -1.4602456 0.44795412 -1.3372227 1.3474913 1.9450685 4.0532036 1.0757471 -0.7668015 -1.507749 2.9270444 1.0855365 -3.336424 -0.20357925 2.45821 2.9846349 4.555996 -3.8173342 -0.9302013 -0.42654315 2.8263807 0.9540855 5.223154 -3.6394796 7.140488 -3.1642988 -0.43970495 -9.907538 0.24838501 -1.3165903 1.0138783 4.3206906	Oseltamivir acid is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted at positions 3, 4, and 5 by pentan-3-yloxy, acetamido, and amino groups, respectively (the 3R,4R,5S enantiomer). An antiviral drug, it is used as the corresponding ethyl ester prodrug, oseltamivir, to slow the spread of influenza. It has a role as an antiviral drug, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a marine xenobiotic metabolite. It is a cyclohexenecarboxylic acid, an acetate ester, an amino acid and a primary amino compound.
51041526	6.982355 4.2957864 -0.6332586 -2.330871 -10.251787 -3.2159324 -3.7828465 -2.3887224 1.9917371 10.883867 13.084092 -8.943872 -0.74042785 15.591389 3.3739688 -0.17683043 17.514181 -1.8872458 -14.346521 4.6582584 -6.3695374 -12.271279 -6.566298 -1.1315167 -12.913511 2.4044042 0.7666441 21.659615 -2.9000394 -7.366082 2.536132 1.4239404 -2.6131992 10.081858 15.297971 1.666743 -0.89965 4.7547927 -7.45383 0.6062728 -5.152513 2.757987 12.727499 -6.6980286 -5.011464 -2.6895053 3.2368948 -1.4220679 -2.1670022 4.4214396 7.5673075 -5.660335 5.773597 1.3382447 2.729375 11.866145 -0.89724857 8.921644 -1.7051246 -3.6644392 9.656403 -10.21997 -2.7214327 18.520924 -3.4708586 -6.4544735 6.4253774 6.1161532 4.493183 -7.3544564 -7.23481 1.727127 -12.014371 -0.58550894 7.055383 -2.573618 -2.5737143 14.028198 6.220886 6.7852507 -3.8549912 -1.0152757 -0.4457469 11.8772 2.8482502 -7.148497 3.1205573 -5.667551 16.318825 -5.5910096 5.163203 -3.0961473 -2.496241 1.6912485 -3.0084748 9.568397 1.0648872 6.380755 -5.067766 -2.5444906 2.5560691 -10.028365 -6.2543178 1.6035589 5.322462 7.550399 -8.849485 -8.847031 -2.7922974 13.435429 -11.766595 2.744033 -0.62079537 -4.570239 7.071169 -3.557669 -2.7480447 -1.8409559 7.2939816 10.408288 5.0158343 4.069299 -3.0336723 -2.1920793 10.814175 -17.105505 12.619753 5.6798873 -4.703676 13.468929 3.2567396 -1.5072694 -12.168368 1.8573256 10.060312 2.8877416 5.0186863 5.8187213 12.409966 8.842686 -9.749347 -1.5637776 1.8303747 6.1010065 3.6524196 -11.118543 -10.636468 6.8589463 -5.5647535 -2.3890495 -7.0511723 -4.4988184 -11.244412 5.4132543 5.3460507 -1.1756059 2.3268583 6.6836247 10.934599 -4.9939055 -5.5693808 4.057683 -7.3352957 -5.8232613 -12.810007 1.822791 11.647633 6.897382 -8.640094 -5.2154293 2.7200453 11.072071 -1.7231201 1.6868488 -3.366447 -4.594722 2.2942703 10.703297 -4.443015 1.6469221 -3.3704042 4.644019 -8.496789 0.41614336 6.591234 0.5657214 -6.1722994 3.0630283 3.9557312 3.176381 7.0719256 7.210917 6.909417 -9.510295 9.014164 4.3851876 9.5309105 -2.3729796 3.4256034 4.781713 3.7097523 4.806175 7.0039062 9.633532 4.199587 5.261835 7.0689125 -3.4936492 4.793791 4.242949 2.666595 -1.8190078 -7.5982833 -8.538964 3.392998 2.2803326 1.7789407 -2.3457844 3.0157475 4.739559 6.009403 -6.4406424 -5.8306665 0.013865024 -4.046276 -10.705965 -4.5793667 2.8538013 1.5839878 7.5101013 2.533183 3.1281009 3.8090703 -4.1266246 3.2074046 3.192058 5.523988 -1.6404182 -3.674026 -13.940172 -5.8945456 1.5318888 -4.903377 1.2712787 -6.94989 0.68444705 -2.1753109 6.016315 -4.967066 -4.675777 3.6584492 3.5965602 -1.5633321 2.3818371 -1.0676053 8.467289 5.66566 -3.6250975 1.2000262 1.4870163 -8.059799 2.2214503 -7.784739 0.992423 -3.5232115 -5.1744065 4.8596263 -1.5430694 7.104456 -3.8954735 0.87071574 -3.8287785 -3.834659 11.150093 8.779013 -0.43385127 -2.654619 4.440396 -2.2471452 -7.6911716 -15.177881 -2.4758568 -6.352291 2.553835 2.612058 -5.712482 -13.474052 -0.4215489 12.625259 6.3267355 7.5177794 -2.3271646 18.343843 1.690786 -6.42738 -15.120707 0.14994633 -0.4526286 2.7863927 6.113146	Combretanone G is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3, a hydroxy group at position 7 and a methoxy group at position 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a pentacyclic triterpenoid, an ether, a secondary alcohol and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
71464661	-2.700046 5.73637 -1.3592393 -6.512921 1.2229944 -9.972261 -2.7408278 5.507988 -4.7858863 1.237337 3.676487 -7.1428657 2.2155774 0.053893566 0.8930225 -4.763214 1.4114057 1.2038455 -10.693255 7.0086265 -7.8439765 -6.666793 -2.5945277 -9.159125 -1.6339903 2.2451081 3.51894 4.9720693 -5.227818 -8.1735735 -2.6972556 -3.8711965 3.7766252 5.751038 1.8075821 6.459058 1.1187577 7.128909 0.13295193 9.0678625 -3.6597333 0.6273079 -0.018887654 -2.2924304 -9.178842 -0.7513757 2.8804386 1.6177908 -3.4009516 6.096536 6.5925446 2.9550323 2.57487 5.457902 3.0078886 -2.652476 1.4007086 -2.1898415 -2.6958897 -2.7685845 -2.0517735 -2.5317159 5.640299 4.1890383 -5.6513586 5.210099 1.4322432 1.6636245 0.2293342 2.1518574 1.3332679 6.9049506 -6.0705123 0.60716915 -3.921209 -0.81789535 -5.3483415 1.4032505 2.6887658 8.979355 -4.541804 -5.3075066 -1.1763613 4.8152742 1.941911 -3.1167467 1.3629975 2.8800926 5.84645 -0.43068355 -1.2093176 -0.54170233 -0.89172244 5.1875324 0.19316916 1.3706465 0.2546507 -1.7348777 -7.9312897 0.34818387 0.37671882 1.0761681 -6.8265133 -5.7367096 1.7906276 -2.5251977 -0.61463946 -3.3675218 -0.39384383 4.7434444 -3.7390225 -6.274164 -7.18327 0.14072838 3.9634485 -4.6315565 5.5928726 4.681539 1.7881489 8.527329 2.9362226 -1.1690844 -7.336769 -0.8693783 6.674691 -7.6561136 8.376531 9.6159725 -0.21658182 3.5046237 11.865015 0.5223894 -7.994842 5.6963534 9.342858 0.07540791 -3.6179547 -4.9915776 11.636948 3.7969341 -2.633832 -1.4491494 2.2879431 8.486421 12.837556 -11.559194 -2.1375651 4.215283 -8.500021 2.8776224 7.1834903 -2.6575456 -11.294878 2.4571393 -1.638036 0.40054074 9.608871 3.3488598 6.7171354 -6.796335 -8.711764 1.2355213 -4.1818695 -7.6947823 4.393441 -8.850349 12.393767 4.6192193 -5.0747185 -0.933095 -3.5339222 2.53557 5.4768867 -0.31081107 1.8226658 -4.100006 11.449825 6.5103154 -9.689916 -10.100049 11.104513 -3.4061904 -6.7026124 2.387906 8.781848 3.004365 -6.794802 2.3517127 1.5522871 3.8795383 11.282152 4.7369137 1.5136228 -5.2036138 -6.0755434 1.3716445 5.085493 2.8224869 0.1751084 -3.951361 -4.711953 -8.668717 3.4690125 3.9807868 -1.5759552 -1.3733642 4.7799487 1.8517556 7.469672 5.716293 0.63045406 6.263054 1.3545356 -1.8192471 7.135232 2.0063217 -9.000731 0.47969612 3.2499163 -1.8310151 0.22078647 1.0448875 -6.8881283 1.8432544 -12.03569 1.4120872 0.044328056 1.650568 -3.9864268 1.6501163 0.04151316 5.5195823 -5.080685 -4.4321785 0.34020707 1.506989 3.5293608 -0.08061631 -0.41570932 0.37393355 4.1604996 -2.6764393 -3.227317 -0.9260031 1.7326447 -6.10362 0.65595025 -0.9214947 -5.4981675 4.297974 7.984474 5.595421 -0.4370626 2.0583317 -6.616467 0.110820055 9.336983 -7.1676326 2.2626195 -4.3795247 0.51501554 -7.630796 -4.2542653 1.3009287 -2.7014432 0.02553311 3.3237624 2.8959692 5.1820683 -2.5487802 -1.3959432 0.61940825 4.446543 9.635807 10.833064 -3.1332262 0.42216486 2.1243885 -3.1497023 -2.897153 -7.688653 -3.7452588 -2.4026842 4.5045896 7.155153 -3.8001351 3.2673533 1.1508579 6.855387 -2.9759207 10.741809 -1.4456881 7.981433 -3.7801623 -0.5417134 -6.371767 2.4447083 0.8802685 5.97082 5.0866246	Glu-Gly-Trp is a tripeptide composed of L-glutamic acid, glycine and L-tryptophan joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a glycine and a L-tryptophan.
6915910	-7.2695966 5.6714644 -10.674144 -3.7910228 -0.30447638 -23.330883 -16.347025 10.5316925 -9.639805 14.149853 22.762314 -22.697653 -1.1254786 15.387642 14.778573 -11.320227 0.45114943 -1.1343217 -30.142971 7.1478515 -19.175259 -7.898441 2.8406346 -11.06112 3.1232114 -4.7607703 -3.6232204 12.821476 -15.396145 -12.28057 -11.809231 -4.994743 5.9692755 11.671561 -4.336859 14.118004 -3.3791313 7.326371 1.2472703 3.4596815 -4.4013104 0.46905303 0.027376547 -3.488022 -3.3162215 1.7925966 25.709703 -13.371618 -13.225366 8.501447 15.270279 3.7191095 12.490885 14.312143 -2.842321 4.588737 -19.521349 -8.720543 -13.924229 -1.9940517 6.116686 0.9084792 -4.824041 -9.609953 -11.773896 7.158693 6.491009 8.166123 -4.0711565 7.057129 10.224766 -3.9075072 -4.1478705 0.6676647 -9.948863 -10.569658 -13.779275 13.90528 26.418888 22.290348 7.417426 -16.685635 -5.8402977 2.312478 -4.5267987 -3.153391 -5.9718943 6.4419675 14.892999 -0.26960585 -0.99772775 -13.322677 -12.105135 1.476788 -0.8565673 7.8248477 14.739601 -8.552806 -14.25889 7.5024548 -13.817487 -6.9179 -18.751133 -1.6425976 9.898999 -4.188036 -0.8628635 -10.933305 8.815992 1.6364847 -24.873178 -0.4600038 -4.4271955 -8.42661 17.257803 -0.46848613 8.218756 -2.549944 -1.9963177 22.92851 12.697067 -8.711307 -15.338777 -14.7634 17.991259 -7.090285 11.865054 11.97279 2.3519583 6.294878 10.7000675 -2.4525712 -11.643604 1.8910227 10.4473 3.7299275 4.7830524 -21.86908 3.2804072 12.150027 -10.847328 -5.0662065 -1.9565533 7.063404 28.21429 -3.97923 -9.863778 8.829868 -9.548328 -4.137647 23.953173 -16.775143 -19.867903 -4.2933626 -3.2924728 -0.70206124 11.136758 -4.8466835 -3.7308083 -7.8026385 1.3654596 -1.5033361 -13.2619295 2.1943922 20.110031 -12.391378 18.915922 6.6098804 -12.43482 -11.956955 6.79361 -0.2013067 15.370276 -5.9243197 7.19739 -2.0320013 19.123457 5.5031815 -8.702465 -1.6834291 14.145347 5.877579 -14.76571 -6.165505 2.61221 4.537758 -15.6061945 10.768336 0.32331568 -1.6884446 20.805748 4.051371 5.07183 4.1788096 -20.153128 -7.781186 14.701712 -1.810011 -7.3826303 -8.017663 -3.7930174 -35.15355 10.957382 15.042496 3.2699692 8.180477 2.3240287 -3.5387545 21.213081 13.255223 -13.692395 21.117146 2.8023646 7.9785995 15.948938 0.7785474 -0.9863547 6.3495917 -7.462751 -6.5174613 -0.33468437 -24.577055 -17.003767 -5.526327 -12.620257 -4.0410547 22.069368 -6.940043 10.056337 -9.631374 5.3061457 26.45615 3.9086282 2.0092413 -6.994705 -0.95662487 -6.1117973 0.13317136 4.0316133 -4.2625256 6.1286025 -18.884659 -11.062906 0.9459423 -4.022888 -3.188663 20.024374 -0.31197646 -10.111206 7.3875604 2.202075 14.914244 14.5446825 1.9047177 -18.75175 -2.3938584 5.7617927 -7.9385853 6.1223254 -15.524624 6.5327673 -12.5339775 -4.3881726 14.022869 -15.720891 -3.6987047 -6.780736 9.85161 1.9703158 16.292686 8.855432 -5.3669686 5.8768573 32.38151 28.245392 -9.334893 15.099729 12.725223 7.6296883 -4.021706 -20.304298 -21.74896 -13.275575 17.802584 22.72679 -16.065 16.018538 -2.2854962 16.67898 5.2285166 15.974649 -1.5672268 17.528694 -9.245569 5.783516 -6.2430906 0.99301654 8.3564415 15.339251 7.0820594	Naphthol green B is an organic sodium salt composed of iron(3+), sodium and 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate ions in a 1:1:3 ratio. Used to stain collagen and animal tissue. It has a role as a histological dye. It is an organic sodium salt and an iron coordination entity. It contains a 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate.
5333955	0.27045184 5.942738 -3.5115912 -2.670166 4.30672 -4.7758822 -6.949026 2.6255324 -8.137305 5.3181825 9.206025 -6.5702286 2.6913679 9.397821 6.512448 -3.8282804 1.411343 -0.066757835 -7.8663783 4.641327 -2.7857492 -1.8714781 -0.8571808 -4.73706 0.12021729 1.190873 -0.5733847 5.99396 0.001628466 -8.676204 0.31894863 -0.44824737 0.5275349 2.1126943 3.8971698 2.7426805 2.406619 4.042013 0.85254145 -1.7533472 -1.7848424 2.0227692 2.6239345 -3.567376 -0.46101943 -0.002685897 6.658577 -5.788786 -0.35146302 -2.2740068 6.1871114 -2.0539982 2.9758928 0.9845368 -1.3152448 -0.74459493 -4.174932 -3.2843585 -2.5373404 0.23458008 -0.10583863 1.3963262 -1.5596853 2.3334148 -2.8813334 4.1693487 -2.8568017 -3.2126553 -3.2420921 -1.6671798 0.12638229 -0.2767794 -3.3740401 0.09751099 -2.3705795 -1.1607153 -5.623994 4.6287837 6.3458557 5.9110656 4.0167546 -1.8374485 0.4438847 0.009843148 -1.3924421 0.56366056 0.014272064 -2.6883664 4.496513 -2.0743783 -1.7474811 -5.8308125 1.5812044 -1.0724095 0.7475954 -0.3518569 -0.3929577 -0.13451126 -5.206274 0.1806882 -1.5741818 -5.3890977 -2.0003774 0.27361587 0.6016665 3.803573 1.1189158 -5.299266 2.223911 1.9107614 -3.7309 -1.4915143 -7.3501916 -6.855148 5.495773 -0.3862363 4.19371 4.5404387 -1.1663356 6.447318 4.956344 -4.0738916 -0.5249139 1.1221967 7.982948 -10.312851 5.526726 5.487029 0.5824027 2.6375678 4.6939216 -0.8605171 -7.8293853 0.72088295 5.116618 4.576453 -1.6118587 -7.774922 0.90324056 3.8359253 -2.0682712 4.1504374 3.129504 0.21322638 7.8402705 -5.1177835 -0.8008395 0.8149863 -4.7503557 0.683546 7.606713 -6.443897 -10.592051 2.8353257 -1.9328738 -2.8265216 -1.3907497 -1.9143845 4.1241083 -7.6338296 0.9472469 0.8498462 -3.034155 -0.54547703 6.938564 0.15021394 7.8630157 5.9478626 -0.9099104 -0.09677603 2.3709288 1.4240205 5.1603475 3.1346877 3.058876 -2.009252 5.015496 -1.4861947 -6.759909 1.1129991 5.8115077 -0.7507778 -6.762389 -5.4090505 2.58357 -2.08606 -9.73169 1.9780471 -3.906102 -2.1869411 10.270865 -1.0110095 0.2200785 0.3147214 -0.49978876 -1.914463 4.861029 -0.3375284 1.2289908 1.8590026 5.3371816 -8.67499 0.7117322 -0.36213422 2.9384072 1.3516573 1.183684 -4.395124 6.2279534 -0.15582454 -2.1094594 8.056367 6.056194 0.88906693 5.2868543 2.5006895 0.1098444 3.2199259 -1.2091315 -3.867572 2.3189902 -7.13788 -7.47507 -3.2788756 -2.8539555 0.4902409 3.3372798 -2.310429 3.286681 -2.0719986 4.174973 7.551932 2.7286665 -2.2354589 -2.2592945 -1.2255492 -5.696111 -1.3446001 -2.0765517 -1.9465014 -0.4410788 -5.346691 -2.6180968 -0.31929216 -2.558982 0.62309575 2.7404654 0.8316685 -4.7019887 2.4215055 0.8384159 6.6445546 4.686647 0.8270847 -0.9189197 -0.18655856 4.373413 -1.460253 -1.8199754 -7.8057733 0.23624092 -2.7219124 -7.3754206 0.9459693 -4.857309 1.754973 0.30559126 2.200829 1.1945994 4.4523387 0.049420416 -2.3452363 2.5228496 7.9056406 4.231247 -3.5301626 2.6460426 8.527035 1.974025 -1.8961319 -6.8297186 -4.086781 -2.7235265 7.455924 1.2797416 -1.0581731 6.3737593 -1.6853015 2.193469 3.0128875 0.31268746 2.2123542 4.3906255 -0.7517216 3.3258607 -5.0336065 1.4832579 4.1303754 3.8271315 2.4026272	4-[4-(dimethylamino)styryl]-N-methylpyridinium iodide is an organic iodide salt consisting of pyridinium iodide having a methyl substituent at the 1-position and a 4-dimethylaminostyryl substituent at the 4-position. It has a role as a fluorochrome. It is an organic iodide salt and a pyridinium salt. It contains a 4-[4-(dimethylamino)styryl]-N-methylpyridinium.
4485	1.8882756 9.25877 -2.9548564 -3.56832 -2.5439148 -6.714982 -7.429738 0.66481876 0.36352694 0.6777457 7.362155 -5.813916 3.2936103 8.104092 1.3643911 -1.743324 3.6765716 1.2139288 -9.471614 6.0652246 -2.1474884 -2.8829753 1.0287873 -5.782607 -3.8598557 -3.9495945 -1.336048 7.1223702 -3.2761977 -5.6189823 -1.2806048 -2.7662156 2.0873775 6.8604455 1.4585071 5.832963 -1.0467935 6.187651 1.5763575 2.4876823 -1.8473827 2.9663088 0.57978153 -6.481465 -0.539345 -3.9799814 4.0945287 -2.3893957 -0.32744884 2.0603688 8.668564 -3.6472707 2.2276707 6.1274276 1.3846394 -2.1857035 0.09255808 -5.424277 -5.579787 0.33893114 -0.696024 -0.37667367 -2.188928 3.9781027 -0.8173356 1.7950627 1.5922046 5.4718323 1.8097606 1.1959474 0.40828303 2.6279042 -3.5002723 -0.046366304 -1.6353492 -4.8312364 -8.149145 7.8782372 9.853774 9.257577 0.13953362 -7.286747 -1.040736 4.185933 0.88108623 -4.1332936 -1.3640059 -0.7448684 7.8547077 -1.3768599 -3.640423 0.045441613 0.7299256 4.293272 -1.9495631 3.705416 3.9996684 -0.8022058 -1.6816772 -1.1400852 -1.5611603 -5.6874423 -5.747721 -3.2135353 0.553313 0.50122285 2.3869622 -12.080553 1.9545972 3.5135908 -3.572725 -3.59329 -5.716553 -0.4805814 5.065792 -1.477626 0.3880309 -0.45146725 0.32643643 2.9084423 4.375988 -1.7210262 -6.577016 -6.1248207 8.741141 -9.566847 9.632733 1.9895118 2.6830058 4.3842278 3.5739017 -4.205753 -9.212108 5.7936163 4.7362165 4.412777 0.3072226 -3.1987467 6.016205 8.604204 -1.5044942 -1.8251618 -5.5408516 0.6616283 10.303979 -6.0489826 -2.567073 7.3610697 -3.9455495 2.2648375 4.6918783 -0.9193435 -11.981213 0.7620724 0.6188857 0.23804124 5.0516376 2.9256868 2.7998865 -5.5365467 -5.9561334 0.30245498 -6.6728177 -1.4171851 3.4713523 -3.6217322 10.766178 8.346569 -9.575229 -3.448304 2.5824502 3.7181108 5.472534 -0.57176805 3.668185 -3.7701716 8.432358 6.890205 -2.8657768 0.9117842 4.8169203 -0.7519663 -5.4833097 -2.5387795 1.4255733 -2.4871442 -10.778513 6.6756945 0.6026128 1.6984414 6.290543 3.4286373 0.27293113 -4.5353923 -7.2567077 -3.2343385 5.71514 -2.2560608 -0.30543983 0.3389052 -4.5376434 -6.058464 2.728139 6.351979 0.04456168 1.6493437 3.5679667 -0.36535537 6.277417 7.1173244 -2.6502628 5.628875 1.2291018 0.76354086 4.0030017 -0.5862901 -2.9941134 1.5283799 1.6104519 -0.40283036 3.1659684 -6.374386 -5.4926186 -1.3359308 -8.340672 -2.9059446 10.2615795 -4.1147623 1.7603325 -5.9886155 5.084442 11.671819 0.39559042 -3.964169 0.3578849 2.8407524 -1.1898437 1.1433994 0.95087945 1.042482 2.6795716 -3.2341678 -3.753175 1.3651681 -2.4321494 -5.4552426 6.504169 2.1793807 -4.3730254 2.2252922 1.6948149 5.332945 3.174364 -5.753346 -3.3754814 0.65704167 3.0680947 -5.7843466 1.9523458 -7.1628904 1.0910237 -3.333376 -4.237306 1.5402882 -5.46645 -1.0325507 -2.8284154 1.4240284 1.5019199 3.2356868 2.1069753 -2.087144 6.306824 9.6264305 7.543757 -6.5137334 5.1915197 2.4785147 1.3298001 -1.8682947 -10.803096 -6.698609 -7.1281714 5.69843 5.518404 -2.4816737 4.8654575 -1.6020067 2.8044634 -3.5720687 4.7802043 3.1009574 8.215465 -4.8788586 4.342369 -4.240947 1.4808445 -1.2951442 -0.24451426 6.98363	Nifedipine is a dihydropyridine, a methyl ester and a C-nitro compound. It has a role as a calcium channel blocker, a vasodilator agent, a tocolytic agent and a human metabolite.
4036	-0.087065205 5.9785547 -3.380189 -4.9021034 1.3751327 -4.352009 -6.8357844 2.9717257 -1.8237488 -1.1855493 6.1648583 -3.9245093 -0.049456194 4.636917 2.296583 -1.5173026 3.2478707 0.017022893 -8.965895 4.3599515 -5.2308545 -4.495458 0.48113373 -5.662605 1.4569294 -0.7355067 -0.09205114 5.623249 -0.18240884 -5.2635913 -1.8479754 -3.3602653 5.217155 5.1122212 0.054846168 7.3350964 3.1044233 2.5949507 0.5501311 1.4660535 -3.9927301 0.5162505 3.1886468 -5.9581037 -1.6581396 -1.2354149 6.8284316 -5.3529024 -1.908339 2.9931042 6.752908 0.7081893 5.2559137 4.7460146 0.3629717 0.88418657 -2.624397 -4.135184 -5.896432 0.056445777 1.5371423 1.9340911 -0.02622056 1.2308495 -2.5577104 3.6259274 0.5125224 3.5091732 -2.3641477 2.826161 1.9690764 4.0691457 -2.4575436 -2.1112542 -3.1954675 -0.18969598 -2.099443 2.999558 8.093705 7.4892154 1.4173812 -4.4138546 0.7806635 0.29793972 -1.8486894 -2.14774 -0.9381246 0.0013904572 5.776523 -0.68479574 -1.8035051 -4.0224075 -0.6782893 3.4405005 -0.280082 3.313114 0.011929266 1.4717458 -7.1616755 0.9438535 0.40391105 -4.284383 -6.2372828 -2.2143629 2.7137525 -0.2600593 -0.22991581 -4.5210996 1.441491 1.5681741 -3.004534 -4.119266 -3.342091 -2.8767233 4.483894 -3.6665654 4.4278255 2.2792032 -0.44487453 4.3831954 2.8810356 -4.8793497 -4.5408754 -2.4740891 6.4449234 -4.4729595 5.4164205 2.4777825 -0.005085487 0.9457262 5.071535 -0.06592259 -8.283341 5.0938635 5.837914 3.3658915 -1.2947296 -4.721275 3.140992 5.45284 0.5450194 -2.430173 -1.8110456 1.6091033 7.542736 -7.887608 -2.4335244 3.9240289 -5.389938 -0.31395978 6.4010935 -3.505057 -9.172309 0.7770778 0.5024855 -1.6482668 5.0506597 -1.5779788 -2.3869395 -6.0571632 -1.0549169 -1.3572537 -5.96371 -1.9279429 4.2922716 -5.164213 9.654789 4.27025 -5.001635 -2.4376774 -1.634376 -1.5279481 7.478553 -2.577546 3.7846649 -4.366234 3.286693 -1.0591605 -3.3475254 -0.34242627 7.43667 1.1223774 -3.608989 -1.1190937 2.935406 0.6552772 -7.8050604 3.6863885 -2.0578904 0.06503847 7.5745044 -0.59773463 -1.0387521 -1.9253976 -6.37421 -3.013628 1.5791023 -2.963932 -1.2986231 -2.2905703 0.3679253 -9.232575 1.9417588 2.9351149 -0.22425511 1.3682277 0.2873733 -2.0189939 6.105474 2.3126886 -4.7085195 8.024394 2.669541 2.607533 5.1899776 -0.061382502 -4.099558 0.60218954 -1.7315942 -1.7110543 3.7850761 -6.561838 -7.071733 -1.58497 -5.128299 -0.027466998 6.8668537 -6.246848 2.0580242 -4.0666914 2.4528713 9.051296 1.4140381 -1.9515513 -1.7649086 0.3134487 -0.3485892 -0.18084568 0.030101776 2.6987698 1.2096262 -5.8263807 -2.7561028 1.9019357 -1.8468995 -3.1248746 5.4273243 2.0005774 -5.276889 1.8561088 1.2268437 5.463214 4.5117 -2.7012382 -5.4474664 -1.3753062 5.1187515 -2.235497 3.189436 -6.496339 -0.4784745 -0.9316969 -3.4520671 3.5273368 -6.6114645 -1.2939059 -1.6847751 2.1351385 1.0692271 3.2738113 3.9275005 -1.8035164 3.430863 8.483137 8.447556 -6.9978337 3.684162 6.1000886 -1.2783573 0.39101872 -7.940411 -6.444472 -4.1524744 5.6527395 2.2661443 -0.73617417 4.0263543 -1.0063647 2.5040944 -3.0709047 3.106999 2.3586 4.346231 -4.5764065 2.957433 -3.2561781 1.7536714 3.836539 -0.97865814 3.0512447	Meclofenamic acid(1-) is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of meclofenamic acid. The major species at pH 7.3. It is a conjugate base of a meclofenamic acid.
544	1.2105919 1.1342887 0.6952317 -0.3446014 -1.5021222 -0.46354288 0.12270103 0.6577586 -0.04062157 1.3366486 2.016639 -0.41552216 0.18327364 0.16605917 0.29262686 -1.4985929 -0.634755 -0.394526 -0.90800625 0.429525 -1.6066942 -0.592553 -1.5979528 -0.19757389 -1.5254192 0.28970093 -0.5157104 0.23695686 -0.28982145 -1.152339 -1.3022271 -0.46412593 0.55492646 0.59950674 0.88547915 0.034525044 -0.22801852 -0.013504678 0.38431323 0.69239974 -1.0758753 -1.1472385 0.40446836 0.013811842 0.3583909 1.040526 0.9929916 -1.3396097 -1.920567 -1.6840293 2.107064 -1.0610511 1.223965 1.1722578 0.97697294 0.6219795 -0.084069386 -0.5782266 -0.7559 0.24331778 0.96968794 -0.5363978 -0.46563727 -0.15128149 0.5270524 0.4436804 0.91603166 0.15901616 -0.110644236 -1.2823106 0.16419871 -0.2327896 -1.2457607 -0.86422235 -0.8909811 -0.55041385 -0.4024422 -0.13969757 0.6176519 0.024581615 -0.4905724 -1.2350601 -0.7583606 -0.14902142 -0.3482985 -0.47306463 0.588188 1.2202538 0.62589175 0.37975293 -0.10929931 0.19438824 -0.6492597 -0.632736 -1.062636 0.51177603 1.6816112 -0.5082249 0.19286573 0.43999124 1.29542 -0.37103835 -0.49102092 -0.2556015 -0.6684179 -0.060695432 0.37327707 -0.22685492 0.6579297 0.5306132 -0.9548877 0.22879227 0.38599214 -0.2515461 1.2465479 1.2187135 -0.2888922 -1.8281738 0.74088824 0.08536829 1.2801082 -1.206702 -1.4595703 0.22319208 -0.3185741 -0.7000104 0.46490583 0.80524397 0.7731422 0.28878537 0.025402427 -0.6072482 -0.6671663 -0.21346231 0.47668493 0.48537204 1.7034595 -0.5599754 0.73677313 -0.53633344 0.4136354 0.94761366 0.33370733 0.73833716 1.0446218 -0.35871422 -0.3411666 1.6814656 0.98100203 -0.33057958 -0.04358811 -0.080092296 -0.584587 -0.66290915 0.45103034 0.4205433 0.03618235 -0.0017269105 -0.5753877 0.7632081 0.0727777 0.73073065 -0.5432217 0.507092 0.28861073 -1.9444206 1.3516517 0.47716486 -0.77870625 0.707648 0.48578233 -0.058017343 0.13351335 -0.09267102 0.5699388 -0.85048425 0.630908 0.5701044 1.9560457 -0.091288164 -0.2454128 0.6312698 -0.52806926 -1.0446225 -0.85292953 -0.23400497 -1.1329113 0.714723 1.0668526 0.42567503 0.94193286 1.520415 -0.26261428 0.3618771 -1.365815 -0.28966865 0.9170445 -0.6322236 0.14736393 -0.22384442 -0.66410047 -0.28919446 1.0242717 1.4601063 0.46718633 -0.19061562 0.35554546 -0.051929172 1.1394395 0.39512005 -0.89575946 0.8023801 0.31584603 0.1732106 1.0534844 -1.0392334 -0.14793885 0.39238724 0.44734445 1.2545592 0.95709586 -1.5037007 -0.25043198 0.757904 -1.1135567 -1.1908127 1.1107914 -1.4288651 0.12912883 -0.3751072 0.060013577 1.1884935 0.71232665 0.41418055 0.76271045 -0.32683465 -0.14414994 -0.34053153 0.85740036 -0.25711894 1.1713585 -1.3013408 -0.9991386 0.23326676 0.12505683 0.09574325 0.79318804 0.9146358 -0.37947738 0.13694622 0.109340325 -0.13312104 0.89746034 0.8127604 -0.28650045 0.15259998 0.15189753 -0.683518 0.685069 -0.7015096 0.59761447 0.3911795 -0.22464645 0.08183439 -0.11009381 -0.30371356 -0.26519 0.30640218 1.1756914 0.48929828 -0.11690145 0.78329647 1.2967955 1.2316656 1.2127472 -0.34227878 1.9365803 0.1293866 -0.62815106 -0.079062276 0.28588963 -1.1904672 -1.6418395 0.35639977 1.2649105 -0.9520003 -0.37834087 -0.048137546 -0.27193624 0.94826823 2.2382503 0.3324835 0.38099444 -0.7145378 0.6370642 -0.6627933 -0.23260985 1.407953 1.0858345 -0.6387634	Arsenite(3-) is an arsenite ion resulting from the removal of all three protons from the hydroxy groups of arsenous acid. It is an arsenite ion and a trivalent inorganic anion. It is a conjugate base of an arsenite(2-).
12532	2.0302641 1.6566583 1.209793 -4.4098387 2.7558062 -1.8390099 -3.7254639 3.7837844 -4.545111 2.8839405 3.4566972 -6.601761 1.7057354 -3.1133 -2.8516684 -3.8001995 -0.8689319 5.6083436 -8.116216 -1.1942317 -2.1692743 -0.84759176 0.098774046 -11.467006 -1.5996948 6.7416253 -0.5984519 6.4437566 -5.1362705 -4.507678 1.5793544 -3.4601157 -0.93555284 4.7706575 5.899495 3.0387576 -4.8850136 12.153313 -1.296837 4.3362603 -1.6417736 -8.692432 -0.7057819 -1.3357549 -8.655144 -1.1029747 -2.3129501 2.4973152 -0.37788105 3.909782 6.117218 3.5427885 4.374013 5.1907263 1.4981123 -6.8286037 1.9459089 -1.7301391 1.1963096 -3.230783 -2.8890178 -9.155925 0.4693865 11.237367 6.5514545 0.5301975 -1.5133862 -1.8958468 1.5882417 -0.49138924 -0.3417172 -2.2572575 -3.6320474 4.831558 -3.130471 1.0929371 0.2488218 4.0227084 1.3298329 1.718197 -4.927651 -0.7442685 -0.024875596 8.392327 0.25374252 -0.5760945 3.552838 1.7210815 10.085605 -4.249396 1.9148222 4.5350885 3.821157 -1.6696343 1.2157798 -1.5840044 1.2124946 -0.8783534 4.80295 8.229194 5.431876 5.120283 -3.0920243 0.862049 -8.338537 6.0138354 3.301267 2.2602549 2.4346056 8.197034 -3.2376869 5.8702755 -6.0303926 -2.679036 1.575916 -0.6601258 -1.0017427 3.5250442 4.981746 8.1073265 9.740991 2.1159987 -5.4595747 -0.17725965 3.124046 -11.288245 5.660287 7.390092 2.2395687 5.0907464 9.159889 -7.7522774 -2.4749422 2.8760917 5.1748104 -2.7222996 4.1657495 2.3825095 9.500869 -0.89124006 -5.8267317 1.8528414 2.6294513 3.1491117 8.551918 -11.329711 -6.1162777 9.485444 -7.488283 1.0407914 2.4315164 -0.8400458 -3.5218058 2.9968407 -4.4249997 3.5883129 3.072129 8.971393 10.398622 1.1778417 -6.240555 1.6789289 -4.24948 -5.101931 6.5210013 1.1316552 4.327218 8.140388 -1.9267426 5.195693 2.0389454 7.0337777 -0.680057 -1.029379 -1.2558628 -1.2938068 11.2350025 2.350932 -11.918809 -11.399256 0.8810961 1.7105541 -1.9096088 -0.082410544 6.3348923 4.269128 -2.297957 0.0683845 5.1984406 7.660455 3.194983 9.723948 -4.522112 -0.59138083 -0.97796786 1.0215604 -0.4915188 6.388838 6.459521 1.1816316 -4.666273 -0.96892184 2.7815719 1.7220222 1.4424167 -7.6437855 -0.04161382 -0.16917548 -0.15060207 -0.74298584 -4.430232 0.62319297 5.0527177 -7.830126 1.3180189 -0.19072048 -6.3138804 0.2191303 7.27109 -2.7984543 -2.2739124 4.3347282 -3.7883346 2.5196736 -14.662046 2.7993324 -4.628032 -1.4065638 -5.1244884 7.4550667 -1.2581611 2.5151634 -5.1547527 -2.9218922 -0.2375879 1.0966594 8.494307 0.94270796 -3.2822552 1.3785039 0.16712348 -4.51746 3.4894862 -2.019483 2.0391502 3.3643084 3.5801105 -3.002771 -4.015445 6.8219767 3.9720936 -1.1105673 0.6733729 2.2121727 1.2525349 -2.1602764 4.8951583 -8.060261 -5.35461 -4.68167 0.54786426 -3.9571214 -1.387048 -5.2898517 5.4741955 -1.1455047 1.8117981 -5.3871408 6.7703257 -2.7379427 -4.056281 -4.097711 1.3051821 4.657692 1.0632509 8.304721 -3.3447087 -1.2456552 5.9686413 -4.4268527 -5.0752826 -3.3459356 -5.004835 -2.8266835 6.840315 4.1905823 1.2664175 -1.051215 4.735289 5.0437207 7.196239 3.5520613 5.2930865 0.6640589 3.4168007 -6.65594 4.708541 0.48686647 4.313121 5.0406847	Stearonitrile is a fatty nitrile obtained by formal condensation of stearic (octadecanoic) acid with ammonia. It has a role as a plant metabolite. It derives from an octadecanoic acid.
23582917	0.75901127 4.2472687 -2.9082332 -2.9431396 -6.0426164 -4.1276026 -4.4772005 -1.4052846 2.0336108 5.5934234 4.993879 -3.2006574 -1.652488 9.677422 2.099644 0.0146061145 8.925771 -2.1817534 -11.220484 1.8130654 -0.6570718 -9.56654 -5.750565 -0.61562246 -4.9231734 -1.1060971 0.76297677 10.478995 -0.37948826 -5.2142067 0.34697098 -0.5414045 -0.59213626 4.097542 8.810256 0.65957755 -2.0287676 5.2580137 -3.1969385 -2.0032086 -2.5987782 3.7084203 5.796298 -5.5891504 -0.5602492 -2.858385 0.28880918 -0.6660708 0.15703255 5.038061 5.175819 -5.2612615 3.8089805 0.46075612 2.2206452 5.9930468 -4.533889 2.7458744 -2.6791096 -1.2190661 3.949767 -1.6386766 -2.7663345 10.231253 -4.051386 -0.6588558 3.452733 4.9559703 1.352992 -1.6138391 -2.02031 3.4072487 -7.887271 0.2250283 2.2812753 -2.8129466 -4.486194 8.145471 4.101836 4.3116207 -3.9006612 -1.1761987 0.11428477 6.686856 1.9072258 -5.533431 3.3098001 -5.158656 8.600863 -5.0127163 0.056695968 -0.1223787 -0.35574946 0.801713 -3.6273417 4.082877 0.9564978 2.3247244 -1.5306001 -2.333756 4.4736724 -8.408997 -7.713249 -0.21916743 6.4239116 3.116053 -2.5247872 -5.335114 -3.7652063 5.2915583 -4.2383537 1.3691238 0.057727203 -4.0354815 6.6517887 -5.770355 0.7030894 0.79047287 3.425653 6.2053027 0.06977683 1.8647287 -1.6152995 0.52652097 4.697194 -9.291648 8.593618 2.25277 -3.9061077 5.435342 2.2660735 0.70413876 -9.903488 4.078243 10.11995 2.6711452 3.1184216 2.701044 8.924803 8.566928 -3.3273797 -1.3038394 -3.7103722 2.3345494 1.9322668 -5.704678 -5.972278 4.739635 -5.6963186 -0.6553148 -2.2824004 -0.083725214 -10.551183 3.467766 1.9769171 -2.0790677 5.564145 4.3643622 4.381902 -5.724738 -5.9668417 2.5894465 -3.2655964 -3.164886 -4.203846 -1.0317806 8.8906975 4.693099 -6.888475 -2.5658994 0.8112458 6.4838586 1.8274913 0.2950159 -4.2590013 -2.654054 2.0776274 5.972427 -0.29980633 2.8612077 -3.273473 0.6884883 -7.6219826 -1.3158892 1.7352777 -3.6429083 -6.258557 2.7488685 0.60054374 -0.17148656 4.730115 4.7136583 2.3793206 -2.9879503 3.8173473 0.94388145 6.5709896 -1.679782 1.7773376 4.675793 2.4810414 -0.25220886 1.9132962 6.095734 2.853988 2.221093 2.4787974 -2.3828778 2.795709 3.063653 1.1405344 1.3301958 -1.055763 -5.277752 3.2472794 1.6075515 2.6425996 0.06947791 -0.8673982 1.7263823 1.7316366 -2.891825 -1.3212898 1.0846634 -2.376914 -2.8012247 -1.0123694 -0.8375222 0.4939979 1.5422697 1.0747559 0.2909087 2.963171 -2.368636 -0.44292524 0.54173476 -0.04856257 -1.3908577 -3.6612933 -6.961089 -2.8536427 -0.3382013 -3.636657 1.1564095 -3.029052 -1.9654424 -0.83299005 2.4921267 -1.469375 -4.963293 2.8310142 1.0261233 -2.0000718 3.8085368 0.42982525 2.4791057 3.2879968 -2.4325714 1.676645 0.78703296 -5.849343 -2.1991496 -5.4258995 -0.8289161 -5.5229273 0.3258923 2.218581 0.16125682 2.5022147 -1.2735361 0.103676125 -4.3317156 -1.6958092 5.947526 2.9827595 -1.1319017 -0.72155875 3.0113957 -0.8642061 -3.4166336 -11.117725 -1.1060119 -1.360151 2.926157 -0.41221356 -5.7950926 -6.9969916 0.31166595 8.552391 4.4009542 0.8851791 -2.5156612 10.330286 0.6785264 -3.405567 -8.989893 3.002007 -0.76343405 1.1213814 5.8269377	Caribenol B is a cyclic terpene ketone that is 2a,3,4,5,5a,6,7,8-octahydroacenaphthylen-1(2H)-one substituted by hydroxy groups at positions 2 and 2a, methyl groups at positions 2, 5 and 8 and a 2-methylprop-1-en-1-yl group at position 3. It is isolated from the the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. It has a role as a metabolite and an antimalarial. It is a cyclic terpene ketone, a carbotricyclic compound, a diol, a tertiary alcohol, an enone and a tertiary alpha-hydroxy ketone.
102287	0.004384108 4.8714805 1.380925 -2.6048248 -4.0276775 -7.557961 -1.512575 1.0364115 -1.5523131 1.9489416 2.9869573 -4.5537024 0.19996902 -1.6535928 -1.3102366 -0.54567003 0.31417704 -0.17130804 -7.245236 3.1100304 -3.2725744 -5.530823 -1.5286455 -4.844372 -3.0872009 1.0533823 2.7201817 3.9294462 -2.4904761 -4.0048103 -1.2605674 -2.9431438 0.07314217 3.2514865 2.5719998 4.8480983 -1.2982945 3.1931918 -0.7183691 6.0297866 -3.0247676 0.8252332 -0.49081707 -0.908109 -2.7470758 1.79367 0.16302705 1.4528189 -2.8179445 2.7995152 4.340881 1.3949839 0.2645047 1.7776395 3.162002 0.85723746 0.7371288 1.2751164 0.091113105 -1.1257073 -0.7109888 -3.3761916 1.9368086 3.4734259 -2.9870205 1.7899923 3.3405108 1.3203062 0.0874775 1.7903968 2.2814934 4.9061413 -3.0630918 0.22923848 -2.2177408 -1.9794216 -3.4732797 0.09716447 0.5405908 3.4792247 -3.4687614 -3.876651 -0.6347874 2.1008172 2.2102907 -3.972026 1.0064434 2.8630352 3.6743026 0.7411396 0.14183277 -1.6222237 0.0022225082 3.6213133 0.050949007 2.9024746 1.5431607 -1.1810464 -3.2473583 -0.30620742 3.1540213 -0.25038597 -4.0185127 -4.286154 -0.076383635 -2.619093 -4.3254013 2.4941425 -0.6332597 2.3133137 -0.099294394 -3.289156 -2.4655561 0.031904012 2.3830783 -1.0790606 -0.5398012 3.2937903 1.4971302 2.6968153 0.48142725 0.5720159 -3.870826 -1.4663429 -0.1086902 -1.9003851 4.619457 5.991821 -1.3781133 1.0265725 3.2955184 1.7740647 -5.188659 3.0966232 5.0757823 -0.16723803 -0.4716541 -0.0863034 8.180138 0.35995632 -2.0420392 -0.3976931 -0.8774516 3.961032 6.021425 -7.682875 -1.8573971 2.2635586 0.11524487 1.0946848 0.55402684 0.38349587 -4.488745 0.13586515 2.6310053 1.8761089 6.0032086 2.7210839 3.3904862 -0.83767045 -5.377826 1.2439232 -0.49036875 -3.0276272 -0.129051 -2.3396552 7.297016 1.4295079 -3.1758747 0.5222497 -1.1598332 3.4771304 2.7061334 -0.66695005 -1.8414221 0.012065999 7.1137013 6.3492293 -2.8728838 -5.3722315 0.8110289 -1.8796394 -5.7659254 1.9101061 1.4916853 0.29601428 -2.009069 0.49287862 2.1050613 1.3242297 3.0466754 4.6286597 2.663307 -1.6812978 -0.38490307 1.9408706 4.530944 1.5011305 -0.43730825 -1.190808 -2.5754056 0.68287355 2.1289349 2.8953822 1.5472378 -1.0681069 1.6600866 1.5486429 3.5464036 2.776693 3.3801696 -0.41231787 0.075109094 -0.089381896 2.5914512 1.1461706 -3.980692 -0.70935357 4.44008 -0.52727336 -0.8771023 2.6192698 -1.8014059 3.1359901 -5.8922935 0.41623563 -1.5646013 3.6517425 -3.1418614 2.8704803 1.4357162 2.6636891 -3.1290574 -0.17658138 1.8680369 -1.4602612 1.0752871 -1.4182404 -3.1686726 -2.1508389 -0.14648733 0.56657803 0.0045126313 -0.12520364 3.1024709 -2.493855 -2.363019 0.27678418 -2.393406 0.8335566 4.6710696 1.3026266 -1.5693687 2.340039 -0.6015552 -0.88385266 1.8678883 -1.6834121 0.92219126 1.4882418 0.45055553 -5.0997677 -0.09746812 -1.6977919 -0.226092 0.99931055 2.828737 0.13497184 2.8238888 -4.661707 0.23398376 0.49604082 -1.0128093 1.8197209 5.148563 3.395461 -1.5618745 -2.9270978 -1.357657 0.03130284 -2.0653083 1.1518188 0.67494816 -0.062136292 3.3745239 -1.4921964 -0.97681314 1.455131 2.915216 1.3520167 4.814564 -1.459402 4.0026298 -3.9438944 -1.2950867 -4.7997246 -0.49177486 0.3804137 5.01383 2.6365726	2,5-didehydro-D-gluconic acid is a diketoaldonic acid. It has a role as an Escherichia coli metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2,5-didehydro-D-gluconate.
10437950	4.345578 9.418127 -2.4515765 -6.47035 -6.463235 -13.10544 -9.399377 3.9710948 3.331053 9.265416 9.552399 -2.7738736 -0.79322344 7.4646425 5.7903934 -3.5521152 13.792895 -1.480445 -18.57172 5.812788 -1.9511962 -15.015191 -7.0420814 -2.3708982 -7.704417 -4.436875 0.5929265 16.582779 -0.8070051 -12.413056 0.5604676 -2.563768 -2.0766125 6.9849205 11.221605 1.1683178 2.2256136 10.022752 -1.1341051 -2.111947 -5.735172 12.616696 9.718376 -9.964167 -3.4737415 -9.491501 3.149912 -0.60736656 -1.0307425 10.500648 13.2350445 -7.209987 9.191351 1.7172029 6.69378 2.89924 -8.497854 -0.7232406 -7.3768854 1.6502011 8.276491 -5.419213 -1.8721997 15.407733 -8.149776 2.9742405 6.530405 1.2893847 5.69127 -0.5708785 -6.7022223 5.7535863 -12.028307 4.6823077 0.371635 -2.0826309 -15.333187 12.365456 4.616645 12.355065 -5.692056 -3.8769834 1.3201605 7.931209 -2.0013013 -8.060956 4.2148867 -5.7518444 15.749079 -3.7678494 -0.5840006 -4.060691 -2.123619 5.465263 -2.4237828 2.3395438 5.6845503 2.2796824 -5.4107842 -8.872122 -0.70421463 -11.511414 -9.951526 -4.4029074 7.74205 5.9009633 -3.6265123 -18.906612 -1.4122761 7.6308355 -6.471813 -0.704954 -2.6134965 -3.13202 14.140656 -7.3806963 3.2498465 4.482522 5.5596046 10.236073 2.5064704 -0.5548549 -2.9468305 -2.8335712 11.997799 -18.920633 15.554422 7.1045313 -1.6961013 10.658979 6.3322134 4.1162553 -14.639306 12.636058 14.31922 5.9647846 -1.0259924 -3.089438 9.06038 15.164101 -3.8774421 -2.1428502 -4.352898 2.618617 13.234358 -13.827726 -5.1925874 7.806486 -12.414753 -0.4956892 4.923033 -1.7829323 -15.594027 3.2961411 4.801289 -0.7970694 8.678632 5.7869287 12.485528 -11.590213 -12.721945 1.0219009 -4.38311 -6.1375394 -3.6612775 -1.2618297 21.758717 11.629183 -19.52605 -3.8343618 5.995189 9.614254 3.9181159 6.689586 -3.0290852 -6.423414 6.008652 12.864291 -6.1303105 -1.8652341 3.1017487 0.89422953 -15.011521 -0.4009614 1.640142 -0.21235211 -12.634864 3.9457645 0.49410248 1.7933143 11.120618 1.829858 1.6168804 -2.1121767 3.5235548 -4.13515 13.843416 1.1539243 -0.5458569 5.34734 -2.8585386 -6.677732 3.8401635 14.0456085 3.2254777 4.159861 8.889634 2.0232303 8.730147 9.930045 0.17949787 0.3566149 -3.8624048 -9.8485 2.9650195 5.049381 -1.8792957 0.15970811 3.455458 0.59694606 4.1685505 -7.0287857 -9.375395 0.87734467 -6.240608 -3.4781108 -0.070424125 4.1229258 5.671733 4.2527604 6.952143 9.170812 2.556398 -2.4715643 -2.5851943 4.519524 2.5248904 0.12366781 -6.7130947 -8.818244 -2.1846085 2.220817 -7.240151 3.1825664 -4.1725483 -6.8600006 1.2154258 2.4287362 -8.094212 -5.014955 4.479436 5.4186425 -2.7514563 -3.500444 -2.193563 7.523808 1.3184166 -6.5677443 2.4791985 -1.4170383 -6.518282 -0.88812864 -4.372226 -0.672892 -7.933849 -4.2403936 -5.9930296 1.5565588 4.3596296 0.11581141 1.4284942 -6.4065695 2.3703127 12.183264 13.155967 -4.9035945 -1.4744616 1.6620257 -1.8184628 -0.095419794 -14.668856 -7.356636 -3.0887153 9.124875 1.0335305 -8.546897 -1.4060636 -4.9515924 10.113779 2.114623 6.9747214 -1.1359246 18.29354 1.1834865 -2.1042843 -17.19103 2.5183725 -3.329285 2.3339863 11.456656	Orbiculin E is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at positions 1 and 2, a benzoyloxy group at position 9 and furoyloxy groups at position 6 (the 1beta,2beta,9alpha,6alpha). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is an acetate ester, a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from a 3-furoic acid.
440159	2.0978138 2.3257864 -2.212964 0.012616806 -1.9680586 -1.5276073 -0.34589666 -1.2615824 -1.5845038 0.68638825 -0.6610764 -0.261979 -0.52190554 0.04609573 -1.6063411 1.1390052 1.6914247 1.6778187 0.16779324 3.168046 -2.0374103 -0.7371195 -1.1316774 -2.1993098 -1.7644601 1.3228403 -0.5678917 0.40158927 -0.7470117 0.52974355 0.24309029 1.8858757 1.6823881 3.467279 2.1630187 0.07720392 -1.9263548 -0.5532955 -0.35293335 0.84960854 -1.4676682 1.7750812 1.257899 1.6509018 -0.38783506 0.62019974 0.5028077 -0.7330982 -0.7714757 -0.7222124 0.12562004 -0.17922074 0.5092314 0.7673807 -0.1268593 2.2567465 0.8785769 1.3338596 -1.6039913 -0.78971225 1.099832 -0.7333886 0.48492184 3.5787945 -2.3477683 -0.21200491 -0.13268195 2.4429464 -0.16111861 -1.8570156 -0.1213137 4.253521 -3.1480355 -3.9872105 0.8637551 -3.680126 -2.888081 1.9390981 2.995839 1.4283845 -0.5536464 -3.0252316 -0.31085557 3.4575343 2.5202522 -1.2285563 0.35747498 0.5139415 4.1298513 -1.9033346 -0.53566945 -0.5761724 -2.4581313 2.8002658 -2.9692893 2.5870943 -1.2413621 -1.3387271 -0.90287757 -0.44029504 2.4393315 -4.770462 -2.616838 -1.5192598 3.3277972 -0.25022072 -2.6674173 -1.7613871 -1.8995104 3.7449026 -0.8842827 -0.6873774 -0.98691887 -0.28870812 2.0376182 -3.173316 0.8595834 0.9337874 0.62918645 1.9675918 0.54685766 -0.9276908 -2.6199536 -1.3104913 3.9268458 -4.0998936 5.7853217 1.8154494 -0.31829756 3.0585468 1.2085036 0.035637755 -4.526595 2.9380326 5.3044944 -0.18884975 2.527101 0.35002422 2.9146616 2.0972607 -1.4686608 -0.7653553 1.632017 2.8027956 2.4580379 -1.2850761 -2.245356 4.291713 -1.7310413 1.5556867 -0.7390628 0.5268962 -0.35121682 -0.8322546 -0.21516412 -1.5517738 3.6287057 0.59306234 2.5278137 -3.345179 -2.7880445 -0.4623158 -4.8289332 0.39408535 -1.722935 -2.623644 5.1143637 1.8448596 -0.37590092 -1.1868272 -1.4440427 0.67242956 2.3852272 -0.19876449 0.32972327 -0.39707673 1.2391661 4.19856 -1.3114332 1.1184201 0.31143844 0.38939935 -2.7696269 0.032794237 2.7683163 -1.2018886 0.4356012 -0.23918357 0.73562896 -0.072125316 5.2751513 1.9320446 3.0959177 -1.6368306 -1.8433466 0.54993063 2.111399 0.6664642 -0.2631338 -0.5936237 1.0309391 -0.8132179 2.09397 2.1762764 0.3965988 1.383328 1.2852888 0.44029653 -1.0153065 2.118686 2.2999113 0.42907938 1.0230117 0.48659042 4.463661 2.0739202 -0.88992023 -3.4651027 -1.2721308 0.3555657 3.0449994 -1.3172631 -1.1233115 -1.0058917 -2.0399742 -2.8712337 -0.7063628 -0.0016731024 -2.163967 0.4253083 -0.8994472 0.049288273 0.20431736 -0.45209238 0.76592857 2.036068 -0.15118906 1.1522111 -0.48376516 -0.62464285 1.1706746 -3.4823196 -2.4289608 0.9012151 -2.084516 -1.4600028 1.5284698 1.5585532 -0.85176015 0.61726695 3.371499 1.6099375 -1.308434 1.2233593 -0.715942 2.3437486 3.9217436 -3.45997 1.0796905 -1.8155316 -3.6323814 -0.8972992 -2.7127373 0.9204768 -3.0502458 -2.2468424 0.815135 0.3477493 3.6389227 0.68470067 -1.5521157 1.8310276 0.58150846 1.7653232 1.6013429 -1.5653874 -1.1216141 -1.2219148 -3.2364953 -1.4293947 -2.5310974 -1.164609 -0.5386824 0.04154246 0.16056564 -2.9751155 -0.6615385 0.78907716 1.5422304 -0.37181687 2.8852682 -4.3345413 3.3107688 -0.051964305 -0.9836395 -3.960538 0.23687384 -1.5606849 2.2450442 0.64334416	Thiomorpholine-3-carboxylic acid is a thiomorpholinemonocarboxylic acid having the carboxy group at the 3-position. It is a conjugate acid of a thiomorpholine-3-carboxylate. It is a tautomer of a thiomorpholine-3-carboxylic acid zwitterion.
202195	-8.244698 14.395687 -14.369961 -4.257703 -0.2678523 -16.210823 -4.9946504 7.0718884 -7.702993 4.3806243 -2.9391012 -29.506569 -5.370146 -1.9246714 -16.182156 -2.8398986 -3.7798069 2.2314215 -27.744205 4.4112196 -23.379246 -18.884665 -13.152867 -21.848133 -12.657402 15.112383 5.9402566 18.499214 -13.235931 -18.09944 2.4058828 -13.417592 1.6473007 22.057846 17.9537 10.21845 -17.926846 3.6400113 -10.389762 15.258009 4.333103 -4.7603526 -12.027227 -3.1286378 -30.006699 -8.464039 -1.8693652 19.744825 3.8357863 20.472265 6.0174217 1.8578482 6.8201833 14.768714 5.3164845 -5.2633963 15.458912 1.7815865 -2.900652 -13.091769 -6.033243 -5.877437 21.212952 19.771482 -12.140752 1.982269 23.798553 20.922667 -0.13284937 -1.563068 -1.2226062 20.338177 -26.430424 -10.188593 -0.63726085 -10.103951 -19.546219 18.857635 16.895649 23.706898 -13.48294 -13.245974 -2.344495 29.713675 11.384299 -7.5312967 11.345341 6.810186 35.09758 -13.61286 -3.9188008 -1.1706386 -2.5677636 7.905574 -14.344833 17.21019 0.35359108 1.4726317 -6.0740676 8.588783 1.4263179 -0.023715898 -21.579443 -6.1508193 19.193321 -5.9732704 -2.7222276 -1.9635572 -3.0569985 33.38819 -20.506718 -18.073044 -26.628393 -0.3294239 15.781723 -8.496767 7.9133368 8.996428 12.801721 24.675566 12.015618 1.0813715 -28.451862 -3.779532 16.795084 -30.379284 41.66746 24.454948 -0.6196518 23.804754 37.23079 -15.638161 -20.40187 23.825808 30.853495 -3.9854045 5.175332 4.3229527 35.597275 14.097598 -7.661697 -13.162614 -0.72171164 26.642706 27.589367 -22.445417 -11.643052 25.127153 -24.184868 -3.4762986 3.859015 1.531825 -34.197315 8.653587 -2.0258813 -7.1734605 35.00183 14.002896 23.387344 -19.436684 -22.661942 5.652927 -32.450146 -17.618053 9.737591 -15.499882 32.01003 18.81051 -14.879926 -9.378049 -9.570593 23.230043 10.942887 -6.7390556 -6.0295877 -17.908167 23.675581 35.92451 -26.491562 -23.862694 5.6516366 -1.8573139 -12.746194 -5.89564 25.430882 -1.3505601 0.799716 12.011654 21.75411 12.262537 22.502748 27.900423 6.1730056 -12.09088 -9.359448 9.205567 5.796924 14.501733 4.8521957 -1.3752216 -9.059482 -18.628197 15.195693 24.248861 1.0390263 0.09553212 7.7490826 -4.0244694 3.49303 5.4317145 11.189985 1.5550461 7.811089 -7.80504 11.820588 12.372253 -8.281245 -5.7531357 -3.334671 -1.0494661 9.400436 -13.384156 -11.844947 6.4160624 -38.92225 -11.368024 -7.8372426 -2.9957013 -16.964413 7.8699603 -1.9615911 8.596453 -10.906691 -7.167187 8.372482 2.3148196 22.383478 0.3885588 4.0783615 -2.7005506 2.9522722 -5.293746 -1.0389525 2.5427556 9.689806 -11.029206 2.2455719 -3.361311 -5.2227955 6.225885 31.967402 8.492748 -9.453635 16.1159 -12.280858 5.1780114 22.008867 -22.069672 -0.9247173 -3.2913885 1.0098804 -19.21992 -19.937243 1.9189835 0.97668314 3.8072212 10.259865 6.6006393 22.515358 -2.2086048 -3.1119773 -8.306752 -3.2893202 8.7769985 20.651955 -5.0494256 3.785579 -0.5767859 -4.2686725 -13.858729 -27.481007 -8.3325405 -7.6939263 9.262734 30.543085 -12.73345 -9.131565 7.5160565 24.189915 -0.3218221 17.621897 -11.125967 29.562462 -13.182062 -2.6338372 -26.515087 9.599773 -3.50607 -0.4568884 12.622674	Colistin A is a polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus. It is a polymyxin and a peptide antibiotic.
9547612	7.9908223 8.970273 -0.40592492 -3.2046947 -5.763963 -6.0709147 -5.1115184 2.2744923 -1.6563578 12.880319 7.1232986 -8.145343 -1.0910753 14.192819 1.8263805 -0.7156335 14.590458 -0.95903695 -13.132852 5.4152803 -10.139245 -9.07922 -8.136414 -10.473173 -11.374476 3.6031108 4.174801 21.380665 -2.8957276 -4.809347 1.2084473 0.7394516 -1.0671608 9.247043 16.785418 1.2543939 -0.3931179 7.0128517 -6.5512533 2.083009 -5.43892 -3.8806481 10.519828 -2.020208 -6.156906 -3.2537858 3.766676 -0.46890715 -1.3896179 8.090842 8.704631 -1.3337917 8.245755 1.2313986 4.0580626 5.4191175 -0.2471652 5.0112333 0.5188082 -2.7978992 5.342471 -10.832369 -2.359206 14.4922085 0.78872716 -1.2919226 3.6345747 2.6414456 3.4003613 -6.6399703 -0.82474166 2.9903803 -8.047823 1.8112239 3.6115537 -4.003123 -6.543517 16.395779 6.3586245 3.5066586 -6.0038533 -1.8489468 0.6046916 9.49767 4.170579 -5.3910127 4.8991694 -2.9055247 19.78664 -8.042351 3.2697492 -1.1797138 0.6723768 1.5300387 -4.2267833 2.9504504 0.8523836 1.9257705 -1.9735148 2.7701287 5.9473605 -4.5031815 -10.001645 0.86285526 2.815884 6.8740067 -6.6570435 0.6458044 0.69725794 10.857848 -10.691735 3.4908762 -3.1785543 -4.830315 5.1122985 -7.172672 -5.309738 -0.008032069 9.687899 13.246284 7.196771 4.059106 -5.6721826 -3.2558239 5.5990553 -17.316093 13.593884 8.009474 -5.7793727 11.934408 7.5530043 -3.6590853 -12.965707 3.864416 13.508763 2.1162586 5.7029915 4.953621 13.799828 8.336011 -10.948295 0.84197944 4.0433607 9.371177 9.990792 -11.582907 -9.757316 12.396296 -9.666076 1.2109805 -0.40581653 -4.7376695 -11.684639 7.918607 2.2190537 -1.627192 6.126561 9.542094 13.858477 -4.6328106 -9.3291855 4.926999 -8.409577 -7.1629186 -6.190087 0.5795137 14.385977 7.417912 -4.9760766 -0.35038868 1.5252078 10.35379 1.2644058 0.5770927 -2.0473108 -4.352071 6.1519594 10.577473 -6.527901 0.45969638 0.63919455 3.3448303 -8.8560505 -1.627842 5.8226223 -0.5761676 -2.5671034 -1.3037137 4.1740885 4.238241 8.267123 11.1613245 5.2253723 -3.9788218 2.4001348 7.2107463 5.9532247 -0.49404988 5.1783075 6.9581633 2.0910304 -2.1537592 7.59272 9.039982 2.9526665 0.8372236 0.7220548 -5.6030765 2.7617688 3.3296025 1.997515 -0.76795363 -3.0125954 -8.298825 0.90600175 3.5680635 -1.29363 -5.2763057 4.7844143 -0.72827184 3.8949296 -2.461502 -4.7012873 3.8128374 -9.589013 -8.031668 -7.6203094 0.19982967 -0.14094001 6.3621716 1.9071543 0.99348253 6.4056787 -1.5136945 1.3984587 1.2821796 8.358923 -0.20857179 -3.4549253 -10.341795 -5.932158 -4.552365 -2.9123466 -1.8909634 -0.814193 5.0341377 0.6553831 0.95750034 -4.74469 -1.2901467 6.159287 6.3320346 0.15022291 6.028915 1.40714 4.2529664 7.2798233 -9.877286 -4.961125 0.5352434 -6.31446 -0.13974184 -5.889899 -3.7513487 -4.0852118 -2.529494 6.766769 -2.106032 8.341344 0.3027017 -4.0857067 -3.1167538 -1.7245202 7.8643994 7.8770475 3.8907464 -3.8237236 -0.37574762 1.677928 -6.812637 -14.682434 -2.7813573 -6.249044 -1.3381692 5.729424 -7.54966 -10.774271 -4.978845 12.9319725 8.740416 4.141648 0.24233615 16.142164 0.8921454 0.08402454 -15.9675255 3.612525 -0.50026655 3.2181306 6.3373837	1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin D3 is a hydroxycalciol that is calcitriol with a 4-hydroxybutoxy group at position 2. It has a role as a metabolite. It is a member of D3 vitamins, a hydroxycalciol and a tetrol. It derives from a calcitriol.
70697798	3.1184573 18.413252 2.082345 -6.779966 -8.890799 -39.890003 -10.397656 -3.1456785 21.001879 16.359407 13.173427 -18.664019 -14.232858 31.63166 13.941926 -0.32908475 21.987171 -14.394601 -53.11105 27.921959 -16.129236 -33.934875 -24.648066 -11.811762 -28.41502 2.9335635 1.1392521 35.672096 0.37997016 -15.647624 9.441697 -3.8764772 4.133968 23.5972 39.62784 1.4078355 -9.541054 22.785332 -5.9414454 -1.1115388 -24.352034 13.714098 8.186849 -5.8648806 -2.4552999 -11.469219 7.131724 2.1730692 -3.0603707 40.15271 22.71226 -16.056917 22.20808 2.8822708 26.258644 10.22018 -7.281673 18.548162 -11.791415 -4.0163136 9.637804 -22.819983 -6.302547 30.90074 -13.105323 -8.352213 12.257368 9.770313 5.059 -13.103123 -5.088353 12.093197 -22.068169 9.101655 4.9186835 -15.816575 -36.35069 35.44746 8.355788 17.492315 -19.956137 -15.035182 -7.41252 14.156031 10.693447 -15.3118 12.744383 -3.6996977 35.548058 -13.906224 -1.3107966 -5.570493 -2.641679 6.8289886 -5.3287106 1.8808677 13.395101 4.1113877 -4.215277 -9.662383 14.367012 -17.306147 -30.8625 -4.530385 20.949587 13.717377 -10.280738 -18.408865 -3.2904274 18.870342 -20.393688 6.680797 5.1420784 -2.2706954 35.08903 -18.920967 -5.790004 9.695768 22.451351 19.502037 19.863482 8.529998 -20.89712 -8.620752 21.072268 -50.79235 39.225925 21.5532 -27.019905 21.276087 7.089591 5.973132 -35.096577 27.18477 44.574245 13.9356365 12.750097 -0.20174944 32.641052 32.397125 -21.080555 -0.22670582 -0.28430748 10.099008 36.3915 -26.303247 -18.50933 28.229942 -25.625772 6.156265 12.029212 2.8330069 -27.172453 9.212027 3.8580718 11.926927 35.94893 20.646833 38.243465 -15.445083 -40.92733 2.8647616 -18.976175 -8.347384 0.43857324 -8.363331 55.840305 20.777155 -27.395418 -5.09181 15.854031 25.442816 13.044719 -0.713424 -5.816266 -3.9274104 21.372658 31.313066 -13.85864 -3.645626 -14.73901 9.444266 -28.91337 -1.5543323 11.908583 -5.9612985 -2.1376534 -8.000227 7.1003942 4.5385485 17.320118 15.92435 10.9648285 1.8739277 4.1600966 10.400789 13.696833 0.90577793 6.2192683 7.3521137 4.469538 -1.919043 17.605886 31.916061 14.851129 4.9307632 0.7813753 2.0664308 4.1600857 22.181833 2.3420467 -7.8604774 -19.946735 -16.28031 -3.7395349 17.650799 -0.7250265 -1.2223651 7.673759 -7.423343 5.5063124 -11.528164 -10.30318 14.901393 -11.611402 -22.025066 -13.787611 7.7648883 7.2285447 10.088983 6.5787 10.58 6.9597044 -3.0891545 0.71099806 8.325578 20.203985 0.6947844 -21.823225 -18.312374 -11.802068 -2.7388284 -4.536973 0.7081866 9.332595 0.16489126 2.7332745 -4.3624835 -7.965586 -10.501609 6.6535506 8.07854 -8.58514 9.51384 6.2419376 18.738253 4.8490105 -28.530594 -5.063995 7.987071 -18.731344 -9.8387985 -3.7922044 -0.2945873 -4.441655 -10.625417 7.545307 3.9882507 18.03565 -2.8316748 1.7656224 -6.2598 -2.3692725 14.57604 38.14301 14.487668 0.26467192 -9.502057 8.452896 1.6069252 -16.624361 -13.045821 -4.7508616 9.236563 19.307661 -23.864153 -17.030071 -10.064204 29.017134 7.9956365 11.845779 -8.482443 46.704445 -6.5568066 2.435049 -37.779457 -3.7131171 -11.9952755 14.594842 16.67592	3beta-[(O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4,5-trimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4,5-trimethoxybenzoic acid.
13548877	-1.0470484 2.2778943 -2.6290786 -2.8211591 -0.1776494 -5.2495933 -3.2201138 3.0485013 -0.59405595 0.82570887 4.485976 -6.086116 1.1196189 7.766115 4.542206 -0.6657223 4.4969554 -0.19271092 -8.18797 3.7603445 -2.3572545 -4.9199114 0.9945217 -5.0229635 2.4391842 -0.62391776 0.24790663 5.070046 -2.5992756 -2.6872807 -0.7977216 -1.1848385 3.3116493 3.9684284 -0.16449139 4.369363 0.8454349 2.5590944 0.57478225 0.21462852 -1.5620534 2.4279706 0.9887677 -5.3466883 0.54791313 0.030558454 5.619446 -1.862097 1.1701868 5.028806 3.7758393 -0.3713568 1.4957649 3.754971 -1.4681205 0.45012617 -4.5869994 -3.6208925 -1.6664724 -0.8999148 -1.8642588 -1.1753907 -0.9178389 0.43644068 -2.736683 0.3210374 0.24728608 2.044715 -1.8165412 2.9008734 3.087904 0.61719394 -1.2846769 -0.8935189 -2.2998016 -3.2862613 -4.596463 5.2290525 6.406586 5.864028 1.3754077 -3.5599914 -0.1763237 0.46315324 0.18225148 -0.8728466 -0.7570293 -1.0800323 5.2903585 -2.0881455 -1.3975425 -3.6343586 -0.57474864 1.2258909 1.29581 1.6520523 1.1119696 0.5561287 -5.505149 0.3422798 -0.6902293 -5.645553 -5.715483 -1.3180188 3.0001693 -0.20404755 -0.690529 -3.508783 1.4582566 -1.1195626 -2.5482752 -1.6127261 -2.363005 -1.2089008 5.1853766 -3.5947778 3.027187 0.21184584 0.9344164 5.803433 2.329972 -0.1270953 -4.181833 -2.0538242 5.5467224 -4.3939013 3.6494355 4.0901814 -1.933531 1.3420308 3.1231134 1.7162771 -6.987353 -0.48008138 6.7869377 3.6746423 -1.5109078 -2.8570912 4.3455048 5.876532 -2.83984 -1.5840082 -2.7774994 3.0217109 7.518902 -6.2037644 -1.7416909 0.8893119 -4.609572 1.4281192 5.5331264 -2.5016565 -10.336109 1.7848629 -1.4323592 1.3605286 4.9947114 1.2138313 -0.40482974 -5.8289905 -2.008247 -0.61824715 -2.0014925 -2.4722888 4.8193283 -3.196576 7.27186 3.3601048 -2.6017165 -3.1348534 -0.6654043 0.89159536 5.5332747 -1.3266852 1.1539811 -1.1343937 3.98721 2.0437915 -2.5872192 1.5242279 5.0509586 -1.9612447 -5.7786584 -1.2990074 2.4904716 -1.3141929 -5.189482 1.8819066 -1.4340523 1.7634927 5.2745104 -0.5184176 0.23065689 -0.37462762 -5.2447867 -1.2040774 2.7080219 -1.9521675 -1.471121 -2.1309903 0.31971124 -5.8432736 1.1765258 2.0864654 -1.8825076 0.1743027 0.65476936 -2.1281075 4.9697304 2.4870274 -0.931467 5.151655 0.11306241 0.48167178 4.0823193 0.17698741 -2.2425084 2.4161856 0.4161083 -2.677412 0.692696 -4.0201225 -5.352854 -1.2553372 -5.4171033 -0.8207281 4.2612777 -0.57695067 0.27800006 -3.6833167 3.3381383 7.5437026 0.84609276 -2.2693157 -2.9038522 -0.1365175 -1.5857341 0.8738477 0.32478818 -1.737176 1.2740942 -3.3969095 -2.903329 0.43777102 0.41901797 -2.7004447 2.2777812 0.6173617 -2.8176436 1.2508081 2.047607 4.5291195 1.8415655 0.2015748 -2.9321923 -0.6947495 2.4376678 -3.4379046 1.6365376 -5.2219677 -0.01400663 -3.4956007 -4.4203877 3.0681822 -6.1581964 0.21778302 0.10690189 0.37870932 -0.009171028 2.6989882 2.295834 -1.1071508 0.6690864 7.8404355 5.9168777 -3.1912248 2.4123352 4.1190643 0.6667736 -0.9965644 -5.557959 -4.3675866 -2.1961503 4.130217 3.3857524 -4.029894 2.9454312 0.5779824 4.1402926 0.5233688 1.5727268 -0.023315176 4.5817623 -2.4483595 0.30924287 -4.1252737 1.9981413 -1.3736526 1.6428964 2.750888	2,7-dihydroxy-5-methyl-1-naphthoic acid is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2 and 7 by hydroxy groups and at position 5 by a methyl group. It has a role as a bacterial metabolite. It is a naphthoic acid and a member of naphthalenediols. It is a conjugate acid of a 2,7-dihydroxy-5-methyl-1-naphthoate.
31285	1.5685467 1.5353605 0.6826033 -2.591993 -0.3017239 0.37155798 -2.121038 2.396483 -3.247346 3.0557227 2.627696 -2.4658375 1.6393319 0.35379267 -0.62751913 -1.2001518 1.6905012 0.9716327 -2.7777023 -0.21835725 -2.2102158 -0.4953983 -0.37198114 -4.5822854 -1.4120809 1.0904455 0.11997004 3.5704362 -2.3546495 -2.008213 0.3028548 -1.6812656 -1.2170062 2.373898 3.3131375 1.6583637 -1.5736024 5.3047576 -1.0850757 2.2483575 -0.39292085 -4.151608 0.44712213 -0.33540425 -2.5106835 -0.41084176 -0.8545883 0.39606005 -0.31249005 2.3663812 2.4682972 0.67374897 2.7065897 2.6061914 0.81370014 -1.6206827 0.3697666 0.43978605 0.3415851 -0.92304915 -0.46406445 -3.4960442 -0.29453555 6.3801236 3.0229023 0.4575371 -0.4538604 -1.7802886 2.3774948 -1.1739894 0.47429636 -1.2026036 -1.6675777 2.018565 -0.44041705 0.55909395 -1.0478909 3.0748777 1.4127483 0.8281385 -2.4399464 0.19016726 0.57518864 3.4821088 0.6303864 -0.00059811026 0.4009387 0.29062814 4.5763135 -2.289313 0.37014076 3.6954415 2.2303066 -0.13483281 0.352468 -0.7791608 0.44356662 -0.6947624 2.4992821 2.493702 2.1278198 1.396688 -2.0429375 0.19195297 -3.9060135 2.617853 1.0470202 0.024330378 1.4974331 2.8545887 -1.4806083 1.2484018 -3.8448286 -1.0078642 -1.4069302 -0.44211927 -1.6312833 0.8515701 2.8594332 3.4313529 3.879811 1.4405487 -1.2368236 -0.515344 1.3886526 -5.1840587 1.3543465 2.437527 0.060978085 1.6287097 3.4731379 -3.851837 -2.4994226 1.5938509 2.2652943 -1.3219306 1.4903599 0.91908234 4.9592485 0.5562171 -2.9348247 0.40367955 0.13570277 1.5623099 3.5949593 -5.1025906 -1.9774466 3.9514017 -4.116882 1.2296085 -0.57154703 0.021617547 -3.4320388 2.2519486 -0.37147355 0.32596773 0.57124734 4.723626 5.9158325 -0.5496367 -3.3044362 1.6278124 -1.849713 -2.772206 2.3714547 1.092134 1.0462353 3.5368943 -1.2492946 2.8499217 1.326525 3.0112731 -1.4521343 -0.357078 -0.7988994 -0.043374322 5.224606 1.1909883 -3.373363 -3.3883631 0.7831774 0.89597654 -0.50066394 0.5897804 4.096303 0.89047205 -2.411728 -0.445348 1.7569739 2.591052 1.3137612 4.7261896 -1.3675635 -0.2741099 0.05567508 1.3043662 1.4588042 2.0497947 2.870069 1.290157 -2.2117987 -0.4992972 1.8072819 1.162037 -0.78506935 -3.0172105 0.13992603 -1.0988253 -0.15001929 0.48290122 -2.1457067 0.8387581 1.8025725 -3.836125 0.775095 -1.3282756 -1.5850706 -2.1320279 3.1360052 -1.3243536 -1.2864875 3.7617905 -1.6107447 2.7385588 -7.4420757 1.7686894 -2.0890605 -0.45849112 -2.3908663 1.8055415 -0.00891418 -0.3418037 0.16917625 -2.5763474 1.0655887 0.31653142 4.093096 -0.36401957 -1.6782521 -0.69057864 -0.25916862 -0.74916387 2.7773488 -1.4149119 0.54808486 1.6196232 1.0421885 -1.2164396 -1.6981058 3.1454742 1.6983695 0.13044204 -0.11520331 0.18447803 1.8935367 -1.6098796 2.799924 -3.0450294 -2.569045 -2.0074778 0.8647977 -1.1426084 -1.808485 -3.1507983 0.83685994 0.6262651 1.2461613 -2.253197 3.1141088 0.03304684 -2.5148046 -2.1830614 0.3605052 1.050824 -0.6538523 2.4853206 -0.43457183 1.0908518 3.4079025 -2.48687 -3.8705192 -0.5795153 -2.3488162 -0.25428852 2.752541 0.8437201 -0.00011475384 -1.794491 2.537463 2.7119825 2.8322566 1.3797824 3.1311038 0.7290631 1.4356455 -1.8797208 1.9275259 0.26560712 0.24150252 2.455844	1-nonene is an alkene that is nonane containing one double bond located at position 1. It has a role as a plant metabolite and a mammalian metabolite.
90659848	-3.629602 12.166699 3.887356 -3.5552733 -4.646717 -27.669006 1.6459491 -0.59564656 14.038241 6.583975 3.007758 -6.3849893 -9.689498 4.547244 4.485452 -1.4455509 7.908989 -10.411423 -31.439026 14.974958 -7.706814 -25.064522 -15.906466 -8.446152 -10.555103 3.1005797 6.934387 11.432058 1.3341557 -11.844229 4.51741 -7.1735044 2.013195 13.680099 20.66682 3.5173485 -6.969073 14.854239 2.3721614 1.5593699 -14.465784 10.258304 1.328012 -1.4943998 -6.510584 -0.4120805 -1.3548888 10.437891 -5.72479 26.166676 13.981671 -3.4516592 13.2563305 6.1793346 19.427588 1.7387727 -2.556716 16.365612 -4.347542 -4.0781713 9.642222 -11.306969 4.142363 12.886206 -11.198254 0.5294497 11.155863 3.8837755 1.102371 -8.216357 2.4807613 7.1026306 -18.90765 4.0609636 -0.703524 -6.813795 -22.985838 14.049288 2.302972 5.98019 -16.020885 -11.967762 -7.2570896 6.5149827 9.419291 -7.7018175 11.331843 4.836951 14.6513195 -2.9792025 -1.8551823 -0.8976553 0.048884675 9.0213785 -3.677646 0.545822 14.027103 1.4610204 -2.7258782 -6.206284 14.873378 -2.7691154 -19.573082 -4.4444714 9.641441 2.2391548 -6.281485 1.3533106 1.0497922 10.751155 -10.116016 4.147806 0.10204874 -1.4213991 20.298939 -12.198728 -5.9796243 10.078145 14.272304 11.432297 9.112758 4.3399034 -14.289482 -5.9110627 11.621186 -24.57058 22.001673 16.71366 -14.910119 13.356782 1.4493111 9.918037 -23.27392 22.66094 30.123072 2.6783483 3.818758 -2.8473384 28.979267 18.381966 -8.73452 -2.509067 1.784596 8.610124 28.8359 -18.614235 -9.909018 22.159231 -14.752916 1.1719185 6.483266 7.5698028 -17.440662 6.851872 4.9542847 6.5614643 25.874376 15.4438095 27.53326 -7.869856 -26.927183 -0.60332555 -13.532357 -3.2296567 5.5341854 -5.2580705 36.670452 11.220732 -18.832947 1.5783683 10.962337 16.324657 13.1646185 -1.9890642 -5.6830344 0.84030163 25.409071 23.078365 -6.896725 -4.919862 -11.865238 0.29144943 -16.728207 4.5041666 3.0235007 -1.1891251 0.25981003 -6.749801 6.4939675 0.6282618 12.344064 9.700404 6.6211734 4.834443 3.5616226 9.317962 8.305121 3.6807034 4.4420643 2.1748312 -2.549624 -0.10450985 7.4353733 17.56698 6.7446847 -1.6479659 2.0394585 -0.54435253 1.9534197 9.87924 6.069591 -3.5476937 -8.1004715 -3.6432574 -3.026421 12.063023 -5.8472824 -2.47847 10.383279 -4.089898 -0.7212947 3.3324463 -5.6418767 15.266753 -11.659905 -9.883239 -12.226244 9.141383 1.0467788 10.078656 1.5021265 5.17521 0.6620403 -0.6854849 0.5765016 1.0068123 12.587129 -0.19178319 -20.452282 -12.574462 -1.401727 1.2692747 -1.8109393 -3.9488213 11.345115 -0.044191718 0.90419596 -7.1762533 -6.057867 -1.7415849 8.370638 5.356665 -7.4990106 9.182706 5.732523 9.481273 2.3742757 -17.1771 -6.520984 4.6609554 -7.250548 -9.901841 2.472321 -2.3561952 2.064274 -3.8258388 8.882523 7.462588 15.351536 -6.70918 2.0275524 1.4037496 0.46812806 4.195315 20.159008 18.596245 -4.745839 -9.233622 8.461326 9.014353 -2.7952569 -0.2178902 4.292274 1.8313959 13.939714 -11.167938 -7.602788 -3.492189 16.222971 3.8992863 12.999555 -12.439865 27.228064 -5.8242726 3.2230256 -25.628265 -4.700859 -5.6525865 12.928163 8.4892	Alpha-Neup5,9Ac2-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It is an amino trisaccharide and a glucosamine oligosaccharide.
9969573	3.909103 6.453799 -3.7340167 -3.5567827 -5.0006285 -2.213219 -5.8119698 0.94701713 0.5033813 3.3255227 6.9081254 -6.917423 3.4420435 11.20188 2.3961983 -1.8321143 6.4201794 -0.38694134 -9.824407 5.6135364 -3.1094193 -2.8897684 -1.6120038 -3.453803 -5.253992 -1.4602759 -1.6335834 10.731982 -3.3330264 -6.9386673 0.80640686 0.79522276 0.8298025 6.7181735 6.0674386 3.4822571 -0.982497 4.08521 0.5097106 -0.36998248 -2.1134362 5.029606 4.7133884 -6.921214 -0.3681044 -3.5575233 6.1730914 -3.7452593 -0.49735308 3.9437146 7.460935 -4.210621 2.3154895 3.994211 0.45863903 1.4897643 -1.5565289 -3.2091696 -4.496225 0.24228497 -0.013798296 -2.7772062 -2.9965289 7.23675 -3.8831732 1.4675214 0.4263063 2.7880187 1.0414395 1.628993 -0.65836215 3.0089788 -3.0092857 -1.6696163 0.16914894 -2.2954059 -5.5992956 9.518264 7.4518194 9.2667885 -1.5004677 -3.5402565 1.9354507 5.2064114 0.86792386 -3.1805038 1.8009391 -2.6323721 12.168695 -5.858427 -1.6969448 -2.5853662 -1.1026707 2.464027 0.28660923 4.8912807 2.0103576 -0.059356622 -2.6802778 -0.08809879 -1.5313196 -9.130884 -7.0404143 -0.85385096 3.3282888 1.3220829 -0.524823 -9.679744 -2.866168 6.4792323 -3.6726274 -1.1645569 -2.7738667 -1.8744715 6.072938 -1.8695233 2.784063 0.35708025 2.963137 5.1502433 2.0590754 -0.29890576 -4.6088867 -3.257431 7.7269354 -11.028436 9.422658 3.482058 0.35139814 6.277526 6.8348155 -0.27680224 -10.916005 3.7881277 9.211327 4.370741 2.9700441 2.1980238 6.750131 8.904758 -4.8570833 -0.83013165 -4.555863 2.749549 7.3276343 -7.6356635 -4.5160685 5.129934 -4.770196 1.9708 2.5660386 -1.4645565 -12.729009 2.4633863 0.64156497 -0.08104489 5.239167 4.5677776 3.8284748 -7.2177773 -5.865948 0.14211494 -8.405608 -1.3527911 1.1367798 -5.191389 11.075975 6.846994 -5.7933807 -0.61248153 0.8349177 2.549121 3.9765844 0.5219418 0.110270604 -3.6404097 4.3426247 6.370409 -2.610606 1.5843537 3.2140348 2.7857466 -5.6486945 -1.4337682 3.5907686 -1.7604132 -6.5514235 4.7296453 -0.8948346 1.0321947 6.173394 4.0615 2.650377 -3.6741788 -0.6624204 -2.0636787 4.2691803 -3.2578988 0.86177963 1.7256763 1.1322745 -4.461412 2.894455 5.350381 1.875377 4.2192817 1.4370849 -2.5519843 3.7507086 6.1962214 -0.53476846 3.976871 0.4705528 -0.5302261 4.7849116 2.4036078 -1.1660322 2.0923626 1.8911387 1.1330217 4.168375 -7.420297 -6.3046403 -0.9520198 -7.0148897 -2.6001804 3.9688003 -2.7221954 1.7064086 -2.2044985 3.983044 7.584476 4.1475205 -5.3408403 -0.027420104 2.3477316 1.2831478 1.2872415 0.98320806 -3.2874503 -0.8325397 -5.543788 -3.532131 1.4373934 -4.5448475 -4.453028 4.7029305 2.3854375 -4.7143874 -1.1845317 2.0248737 3.6485991 4.607968 -1.5405465 -1.6212329 2.9312432 3.0735848 -4.018067 1.4537917 -5.0749054 -2.9100266 -0.86860245 -7.984787 1.4777884 -6.3609667 -1.3662239 -1.8505542 -0.85640866 1.3725351 2.9775572 0.5395268 -2.0748377 0.061223827 7.913961 8.847421 -6.100414 1.7985398 2.0872903 0.7637037 -4.6242747 -9.679508 -7.3440485 -6.543647 6.3333106 3.857634 -5.650067 -0.9792976 -1.2351582 6.644117 1.164024 1.5224577 0.36623144 10.427572 -4.1710196 1.9210634 -8.311461 0.35018948 0.28483504 -0.8354325 6.0813065	Spirotetramat is an azaspiro compound that is methoxycyclohexane which is fused at position 4 to the 5-position of a 1,5-dihydro-2H-pyrrol-2-one that is substituted at positions 3 and 4 by 2,5-dimethylphenyl and (ethoxycarbonyl)oxy groups, respectively (the cis isomer). It is a proinsecticide (via hydrolysis of the ethyl carbonate group to give the corresponding 4-hydroxypyrrol-2-one, "spirotetramat-enol") and is used for the control of a wide range of sucking insects on fruit and potato crops. It has a role as a proinsecticide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an agrochemical. It is a member of benzenes, an azaspiro compound, a carbonate ester, a gamma-lactam and a member of pyrroles.
86290042	7.051673 5.996384 -2.1716933 -4.7005033 -4.381415 -7.5811214 -5.8054643 1.4880804 -0.10801999 9.689449 6.3484387 -10.34667 -1.5174943 10.109799 2.3657427 1.0234036 8.199934 -3.1325607 -8.598303 6.5533166 -9.717552 -9.919764 -9.744745 -4.5801253 -10.6115055 4.2943172 2.4346588 17.505173 -2.4907446 -7.914415 1.2486436 1.2878708 -2.6317294 8.609651 12.856658 0.98590976 -2.8564224 5.1066504 -6.9506507 3.40396 -6.307685 0.4767906 13.100328 0.63268745 -5.392582 -3.5824351 3.3381038 -0.03871365 -2.422413 7.13905 7.1917615 -4.038529 5.9816475 0.12961073 3.7381964 4.87389 1.6178427 6.9730816 -0.04030123 -1.8666573 5.58296 -10.966051 -1.884585 14.469674 -4.4178777 -1.9208025 3.2256365 3.874795 2.822223 -3.4696386 -4.898948 4.210468 -7.474034 -0.62730277 2.6335084 -5.879311 -3.322678 11.395811 3.7104707 4.771904 -4.9445367 -1.0269641 -0.5750191 9.32478 4.0342574 -8.690941 4.5075507 -4.81781 15.619402 -4.8432612 4.0293956 -1.5040568 -2.9034388 2.7099323 -2.3359525 5.834752 -1.765808 1.6764005 -5.9759274 -1.4441118 1.1911687 -7.472845 -9.05309 0.2993936 5.2108297 4.8886642 -9.871864 -6.093554 -5.3146877 8.946422 -9.211752 2.2985682 2.317911 0.2200068 5.628197 -6.672987 -0.7211567 0.66508377 7.776491 10.395208 5.268737 4.1720943 -5.3466396 -1.1668044 6.8873425 -11.656914 11.8819685 6.3159714 -6.211725 5.6502156 7.184757 1.5875517 -10.788652 2.3981566 8.787298 1.5841863 4.4125357 3.8616924 10.987421 5.7108746 -7.37077 1.7674261 1.3024901 6.2182565 3.182996 -7.8253026 -7.196106 6.3916516 -6.163351 1.0566761 -3.8258183 -3.4720933 -8.529304 4.57275 5.5849857 -3.386896 6.9622045 6.34469 8.258669 -2.7844193 -8.4214735 1.8290548 -6.0316205 -6.0229244 -11.410801 -3.0542953 9.915683 3.3373687 -5.4422255 -3.1326296 -1.5744044 5.441872 0.6975512 2.3443022 -3.352677 -4.0983777 1.9840412 10.948207 -5.386119 -2.0014253 -1.4068067 5.37516 -7.271593 0.15254067 7.2922306 1.7553327 -2.6761796 -0.93772984 4.052057 5.9070077 8.40377 9.008712 4.4613547 -8.102402 1.4400507 2.8405585 6.8745723 1.4073107 3.2152631 4.212099 2.5569494 1.2658201 7.3219714 9.037429 3.6433454 3.598711 4.83324 -1.528728 3.2901433 6.537773 1.4126817 -2.5252335 -7.0766807 -6.602157 1.9325852 3.2052784 -0.4511555 -3.7025163 0.9196819 -0.95423555 4.609858 -5.204646 -4.992099 1.0058112 -2.73559 -8.299789 -6.4621477 2.4951131 -2.1302829 8.915275 -0.07827869 -0.93125 3.4586148 -1.6314542 4.5092583 3.3022816 5.5536065 0.8563903 -0.28254735 -8.776566 -7.7640676 -1.3123704 -3.0717633 1.8069386 -4.7101116 0.08430013 -1.973062 3.6453753 -5.0367723 -5.6781063 5.008463 1.7947768 -1.9966209 3.4445457 -0.64845663 7.972422 6.1378284 -5.693251 -0.05402235 2.5573115 -5.8090844 0.88447404 -5.7598157 -0.26979822 -3.954988 -2.5524395 4.586042 -2.3055167 6.965509 -1.3315439 -1.7199585 -3.4851358 -3.4502914 8.299303 8.833542 -0.7628134 -0.9791892 -1.6533849 -1.2604835 -8.091199 -11.363402 -2.163287 1.2418407 0.40396744 2.7900522 -8.199112 -11.91125 -1.7231038 10.458834 4.497975 5.8234186 -0.5427799 13.223555 -0.27828926 -5.097564 -14.712993 1.3378605 -3.5193765 2.7943962 6.942693	(25S)-3alpha-hydroxy-5alpha-cholest-7-en-26-oic acid is a steroid acid that is 5alpha-cholest-7-en-26-oic acid that has S configuration at position 25 and is substituted by a hydroxy group at the 3alpha position. It is an endogenous ligand for DAF-12 in Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3alpha-hydroxy steroid, a steroid acid, a monocarboxylic acid and a cholestanoid.
11966254	1.3853146 1.445134 0.809828 -2.3385098 -2.1310854 -4.105363 -1.1722093 1.1258881 -1.4189516 1.5064942 3.979047 -1.7046969 1.6052482 -0.90783143 0.1847553 -1.4492085 1.441532 -0.100338355 -2.973128 2.0456355 -1.5611634 -2.9113066 -0.64125675 -4.019284 -2.0534878 0.7694973 2.5371919 4.3137875 -1.7078888 -2.841687 -1.7715945 -1.6391373 0.28598553 2.3780954 3.098894 1.9665344 0.93216646 1.842088 0.9548338 2.9004135 -0.8758664 0.333211 0.10924572 -0.7271221 -1.195528 1.3929356 -0.15906551 -0.73278487 -1.4150361 0.05521971 2.7866476 0.49347988 -0.05279494 1.8292496 0.88948846 0.44936413 -0.55140334 1.1257682 -0.087557465 -0.6293225 0.8480046 -0.1468553 0.027124643 1.4224492 -1.5282713 0.9291211 1.455136 1.1449895 2.330552 -1.8702396 2.592638 1.5903059 -2.9037776 -1.032153 -2.1717772 -1.4980586 -3.8498466 1.1336399 1.3240318 2.1882083 -1.8181019 -2.569757 -1.114908 1.5906956 0.9506392 -1.2544866 -3.840084 0.7714795 0.56357837 0.18511775 -0.2574777 0.30454648 0.5921603 1.9416509 -1.1466451 -0.048774388 0.46928895 -1.7728376 -2.0587914 -0.050554413 1.6596339 -1.3583996 -1.7082299 -1.4215196 -1.0181197 0.54307705 -0.90361005 -1.3713181 0.57304883 0.95743215 -0.16939524 -0.6144119 -2.8738894 -1.8193551 2.0548494 -0.7794594 -0.80576694 2.3474567 1.2814057 2.2346117 2.457483 -1.4853756 1.000123 -1.6653634 0.99670756 -2.287077 2.6737728 2.621085 -1.5573432 0.59974706 0.22486857 -1.3733552 -3.489135 1.6178384 1.8034184 0.79992235 0.81760174 -1.2606124 4.4578705 1.6895899 0.97343725 0.2600568 -0.1896741 1.7539337 2.4123697 -4.7126074 -1.6954732 2.19172 0.41891325 -0.2623514 -0.9137906 -0.022495508 -1.4404454 -0.3804961 1.3908775 -0.023861013 0.979877 1.0546001 2.6557853 -1.319574 -3.468031 1.4864571 1.0406958 -1.447838 0.94366825 -2.159416 2.565183 2.999551 -2.118779 0.13741237 -0.1442714 3.024301 0.4611318 1.2190579 -0.53949285 -0.045442164 2.5061874 1.6935501 -0.167735 -1.3659976 2.0625367 -1.8815953 -3.4689481 0.27033198 0.6094767 -0.3221263 -2.7825885 0.57528937 -0.5789846 0.8888378 2.9156706 2.4354835 1.5683717 0.14104268 -0.5869273 1.6522396 3.8311472 -0.43867317 0.8269792 -0.25099966 -1.8810925 0.42395923 0.82956266 2.135629 -1.1033747 -1.3199269 1.9831315 -0.7158018 1.726172 -0.06730753 -0.85968107 0.64376634 1.2156833 -1.1204618 2.921111 -0.951211 -1.4521717 -2.639427 1.1430515 0.5061609 0.5774574 2.6249864 -3.2516103 1.9542751 -2.0420935 1.4222 -0.6668583 1.6340826 -0.5939015 0.92418724 0.3160572 1.8117819 -1.2773552 -0.7327151 -0.24696201 -1.4190807 0.9793607 -1.8990512 -2.4929242 -0.92473125 0.20888075 -0.21572621 -1.2537861 -0.5144418 0.8961644 -0.41781044 -0.5383914 1.0573121 -1.4159421 0.29856437 2.3195083 1.1763924 -1.132038 0.7381109 -0.60025096 -0.7794757 2.6695168 -1.3520179 0.29951987 -1.9985948 0.6335733 -2.0120866 -0.59842443 -1.0988104 -1.3622333 1.4943745 2.6038043 0.10187887 1.0242546 -1.7071321 -0.6306102 -0.04547428 2.3865447 3.0278015 -0.35679683 1.4767119 0.1881397 -0.08314538 -1.3403764 -0.33692586 -2.9111893 2.2648282 -0.21260291 -0.5455812 -0.3156432 0.39145148 0.85018814 -0.69875497 0.55295384 0.99938136 2.7581239 -0.28551266 0.22168177 -0.9702575 -0.7971241 -1.452809 -0.32969508 -0.14746161 2.655622 1.7946159	Maleate(1-) is a hydrogen butenedioate that is the conjugate base of maleic acid. It is a hydrogen butenedioate and a maleate. It is a conjugate base of a maleic acid. It is a conjugate acid of a maleate(2-).
135414246	1.3299084 9.572017 1.0581633 -0.3005714 1.7138052 -13.583095 -2.955103 6.84572 7.8616867 3.8583102 6.1733813 -9.538038 -3.9396324 10.88255 2.7990613 -4.1284623 1.6766472 -1.600034 -19.084116 6.207842 -8.5988655 -8.695223 -10.645992 -3.6292357 -8.393898 1.0054405 -2.2896094 4.9070945 0.09574307 -7.254875 0.59765005 -0.2270418 3.7204332 5.359886 12.121818 2.0050735 0.5347404 5.755539 2.1252975 -2.3553815 -5.4842577 1.0159093 -2.9825358 -2.7882204 -5.3700156 2.044454 3.5337417 1.6201271 -0.4020063 3.9137592 10.109525 -3.3066764 5.3023915 5.365588 7.5475698 -2.8932333 -1.0599724 -2.8012402 -6.376558 -3.6666713 2.0654666 -2.6097 3.118905 2.1917248 -3.9316676 0.8132289 2.0285702 4.084115 0.40252453 -1.1646379 1.3608861 1.7319344 -9.153161 0.15990007 -2.0597055 -0.021297663 -8.676159 7.239879 3.3952315 3.3861535 -2.7488935 -7.966222 0.0059658363 3.5226758 -1.516693 -0.5390441 7.811335 4.81403 4.974795 -4.861435 -2.5424905 -2.8043084 1.3439966 -1.0665327 -3.9671829 1.0585766 6.7086067 -0.27582586 0.39942396 -1.102875 2.6911063 0.38465515 -9.375076 0.009771265 3.7969513 -2.1908445 3.8959877 0.37111846 2.780996 6.893167 -7.5091014 -0.85038054 -0.86084884 -2.9407141 12.1192 -1.840552 -0.039445475 -1.4384669 9.225044 6.1929965 10.621494 -2.610025 -15.881501 -1.9361137 6.4615774 -8.951924 15.053482 5.7256002 -2.2916403 8.178482 3.1298141 1.8116052 -9.690304 7.939961 16.558655 2.52558 7.209814 -1.7969701 10.744135 9.881209 0.8458532 -3.632122 3.1781125 7.194924 14.003354 -2.972908 -3.7155147 13.4080105 -9.130001 0.26474282 8.794423 1.7127683 -16.414919 -1.691445 -1.7883093 2.5296435 12.76572 6.2604136 7.732319 -5.303153 -4.460289 0.3466329 -11.824422 -3.7419207 3.7748156 -8.880494 17.946476 5.10833 -5.726822 -1.5337108 3.5910892 0.81296223 8.122961 -6.2748194 2.6373286 -1.6537355 7.0418043 2.2057323 6.2059927 2.7701123 -3.2428262 0.083495274 -2.2557476 -4.030301 5.3063216 -4.8379292 -0.47953185 -2.3010511 2.1223316 -4.6768317 9.337221 3.410243 0.26306957 0.38114655 -5.6204257 3.7639015 0.13636488 -4.4027424 -3.0187888 -1.320851 -0.7550672 -5.6216283 5.9660153 9.078886 3.2496696 3.392344 1.6507174 -4.2987175 6.689639 6.294244 1.9258276 3.805286 -1.525421 6.205015 0.62889546 5.7850256 2.609468 5.3520164 1.997591 -2.2817605 -1.5026826 -13.814736 -4.071926 2.4249141 -5.9506345 -8.845975 -1.5665094 -5.910693 3.7157564 -4.388854 -1.824218 5.454889 0.18411109 1.83488 -1.8871357 -0.5512369 8.368651 -1.2659395 0.015182093 -2.572067 2.5399122 -7.1196723 -5.40566 -1.7936423 5.920918 0.07598619 2.437845 -2.2736192 -0.26876011 -1.2123902 5.5894165 3.9896507 2.6490524 2.4292016 0.76054025 6.423536 -1.0573245 -11.896082 -2.598986 -1.5782067 -2.6521792 -2.4678886 -0.62475944 3.4520345 -0.40917736 -2.1272695 1.6896833 2.130862 2.4326568 0.50952876 2.4904206 4.700054 5.329232 -0.3994245 11.638623 4.1181583 5.5459156 -5.7605424 0.43930796 2.0040193 3.0130134 -6.7504573 -3.1207483 -0.2550282 5.51205 -7.3435187 -2.1942587 -4.69374 3.4501488 -2.1441953 4.4327693 -1.3781027 9.672022 -4.411274 1.3931367 -5.840129 -3.5797834 1.7812096 2.1628642 2.1603887	Disodium 5'-guanylate is an organic sodium salt that is the disodium salt of GMP. It has a role as a flavouring agent. It contains a guanosine 5'-monophosphate(2-).
76961883	-1.7063122 6.7353306 -3.9022617 -2.282791 2.1201656 -6.9401317 -11.758663 1.6606214 -2.3100207 0.45761913 6.653634 -5.8429074 -0.32123655 9.55756 3.5845168 1.3134238 3.3376238 1.7165027 -9.926302 5.9813137 -7.4577646 -0.11899487 -1.4105178 -5.451707 0.65924084 1.909405 -3.7713718 9.085537 -0.037300214 -4.2806773 -0.49121943 -2.49147 6.36409 4.618786 0.3434109 3.137239 4.7488956 1.7075747 0.560122 -2.613079 -5.27928 -0.7369311 4.19754 -4.9438124 -1.2309581 -4.9518743 7.7364073 -7.456004 -0.77129114 1.7970587 5.3143373 -0.50236815 6.48252 2.3700588 -0.46469337 3.3868797 -5.3593974 -3.5839589 -5.915731 -0.41477668 -1.2373595 0.06441021 -0.64773774 3.1942027 -0.6887887 0.5882561 -0.8251597 2.1682289 -1.7706116 2.8486502 0.5865692 5.2198887 0.60979825 -1.9652685 -1.053226 -1.4423299 -3.370715 7.078801 9.215378 7.5181646 3.5126016 -2.587702 1.6430298 0.7658706 -1.6914061 -2.8154712 1.802385 -1.94486 11.129634 -3.808104 -0.9210138 -7.837071 -1.2525358 1.182897 -0.6321957 3.1766756 -4.5238724 2.379973 -7.1994314 -0.55488163 -0.7711984 -5.3964195 -6.7048316 -2.180592 4.4567895 0.57709855 -0.7308738 -4.234691 0.13262348 4.114538 -2.0796318 -6.393836 -1.5216925 -4.1453776 7.1341424 -4.9074035 3.7653863 2.2883542 2.2309482 5.4142375 3.1321378 -3.2814832 -5.3200216 -0.7281619 8.598094 -6.2332177 6.817827 4.4750304 1.0256101 3.1390512 3.0376322 0.6932382 -9.749607 3.0432231 9.89677 5.883415 0.047812983 -2.9599109 2.5869184 6.070176 -0.85119313 0.27784196 2.3109078 2.4200842 6.6612945 -7.8903317 -3.5950234 3.445744 -7.6791964 1.836451 7.8842177 -5.2014585 -10.981511 0.55417264 -0.60497504 -0.43425894 6.2996674 -1.3703252 -0.94154906 -7.612352 -0.06431849 -1.4320972 -7.90666 -3.5136623 1.2301021 -5.87079 12.366914 3.5491068 -2.376067 -2.9222806 -3.9065218 -4.032913 7.919019 -2.9582283 4.089406 -5.542502 0.25102514 -2.479959 -4.1319757 2.740824 6.122499 1.483963 -4.7891498 -3.3207152 7.523093 -0.9001809 -7.246237 2.8314474 -3.857617 -0.5062692 10.9817705 -2.0591621 0.015927102 -2.4169528 -5.9940495 -2.7278728 2.8576272 -4.1356707 -1.5381593 -1.8853304 7.207864 -9.539463 4.13004 1.7038745 1.3941414 3.14663 -0.36544666 -3.0564895 5.710839 2.410263 -2.1980271 7.796042 3.4228568 3.3042362 5.4801354 2.0300593 -1.5903785 0.9807604 -4.084961 -1.8016068 6.7956 -13.672837 -6.533283 -4.0665107 -4.804702 -1.5242238 5.040312 -7.3131924 2.683592 -5.2627993 4.1126995 8.031269 5.0087147 -0.27518314 -2.3968558 1.5359689 -0.63390297 2.3857803 -0.52775425 0.83162415 -0.91350174 -9.764392 -6.1497397 3.014169 -3.2819617 -2.150693 6.9759426 0.9831515 -5.931664 -1.3311701 2.6179776 8.097171 6.4207535 -2.146693 -4.5298505 -0.11066659 4.9532576 -4.311524 -0.13551861 -6.125925 -2.6479938 0.83912504 -4.6412845 4.71892 -10.407013 -4.2813473 -3.551758 0.45378742 0.92551064 5.8556824 1.9062904 -3.4268765 1.5296725 10.258088 12.20891 -7.3622947 3.995918 4.7859836 -5.1850376 -1.9635388 -8.894173 -8.675914 -5.330329 6.6902914 2.9076176 -3.2544127 2.3742394 -3.6454291 3.1940393 -1.0163025 0.9005595 3.2116609 5.4644923 -4.462145 3.8271513 -3.0020928 1.9580635 0.7591706 -0.24460779 3.3210216	(S)-eberconazole is 1-(2,4-dichloro-10,11-dihydrodibenzo[a,d][7]annulen-5-yl)imidazole that is the (S)-enantiomer of eberconazole. It is a conjugate base of a (S)-eberconazole(1+). It is an enantiomer of a (R)-eberconazole.
25246244	-1.7925444 3.4113526 1.5285248 -0.27752745 -0.015829377 -9.291551 0.8836846 -1.357726 4.5071335 1.9038415 -0.6063089 -3.2557466 -5.4206295 3.8229716 1.9901327 0.48766607 2.124099 -3.5698414 -10.138177 4.452462 -3.2444015 -6.875386 -3.878943 -1.6467218 -3.7246797 2.7807624 1.2575716 1.3346897 1.8613507 -2.1521392 0.6379337 -0.6855552 1.7417974 4.534126 8.600782 -0.26028672 -1.9116242 3.2140772 1.3031346 0.40691432 -5.632177 -0.6001093 -1.3691739 0.8648441 -1.7773349 1.2199801 0.15193187 3.205473 -1.0903035 9.880039 3.6760402 -1.1006527 4.542994 -0.6561242 6.5857964 0.39093652 -2.396335 4.2693563 -1.5350509 -0.49311465 2.659211 -3.5382648 0.73163193 1.6628262 -3.4712422 -0.23094833 0.91541713 2.740756 -2.036292 -4.1939344 0.5846541 2.391933 -3.93625 0.7864835 0.42238218 -2.8565462 -6.815764 4.658107 -0.33016932 0.8683086 -3.282472 -4.4917784 -2.286554 1.8412696 1.4809622 -1.1515875 4.885931 0.3377539 2.3552508 -0.5373448 0.34001184 -1.1392554 -0.55299884 0.9381262 -0.7027155 -1.0413425 3.5653782 2.3521702 -0.2754334 -2.745907 3.960485 -0.27477244 -6.266314 -0.21086332 6.0764894 0.84282756 -0.16452405 2.1051064 0.9909608 0.3394461 -3.7802625 2.075948 2.7927349 -0.46515498 7.1587906 -5.135939 -0.5834778 2.5044162 4.9517975 3.0703235 4.4206247 0.41904092 -5.687063 -1.7420552 1.2807987 -6.9611187 6.3091044 3.5390053 -6.7281904 3.1021912 -0.21212038 2.957033 -4.406408 4.615092 9.66372 1.5911005 3.2792397 -2.8417315 6.495975 5.405148 -2.9077618 0.46145904 2.5799012 1.2359499 8.776515 -1.0375375 -3.3336737 5.7240114 -5.125909 1.0821085 4.7589803 2.0572839 -4.8839293 1.2777334 0.31208012 2.1827524 8.830002 2.6765432 7.227304 -2.50628 -6.9828854 1.4531176 -2.2834644 0.22203158 2.0782692 -1.6742816 11.383064 2.378864 -4.351507 -0.09086743 3.326152 5.1573634 3.1649523 -0.8420991 -0.17919223 1.1680945 3.5855386 4.617577 -0.5977623 0.08441636 -4.8587694 0.43715444 -4.283356 -0.40453818 -0.10535154 -3.347393 2.4278746 -4.1942134 1.5125948 -0.23552525 3.1270778 3.1170962 1.0102034 2.656414 -0.79246503 3.9490747 0.71008146 0.89030194 0.99827814 0.7479224 0.9114014 -0.0027330182 2.4611092 4.4259906 1.796595 0.1811803 -0.68938506 0.7667409 1.011773 3.7302346 1.5836263 0.26371247 -3.1820617 -0.6624119 -2.2078001 2.868677 -1.0978543 1.2998974 2.1271567 -3.6933649 -0.5868529 -1.6794103 0.6862513 4.1599493 -0.45017433 -5.2915697 -4.550979 0.31802034 1.5554314 1.2130978 0.5581232 0.46957028 0.7769201 2.9318252 -1.1517689 -0.37241745 4.32573 -0.026540317 -3.7168055 -1.5173963 -2.3563263 -1.5943936 -1.9535578 -0.17523584 3.6404448 0.8292056 -1.1450946 -2.2274845 -1.3192803 -1.4003197 1.7019842 0.81318206 -3.2119684 4.767728 4.44907 4.508047 -0.3897066 -7.115609 -1.8937272 3.0225768 -3.2887812 -1.2277328 1.0516174 0.10493654 0.80077213 -0.51513195 4.035538 1.7052616 4.073196 0.35423023 -0.27427948 0.44747236 -0.5045618 0.3004356 5.941295 6.0912194 0.02587296 -2.9950664 2.7053373 2.0756073 1.2876024 -1.8253026 0.5922439 -0.6636222 4.373158 -4.118075 -3.1443243 -2.1697948 4.4391804 2.554588 0.77645594 -3.4639552 7.4550023 -0.9659511 0.21656346 -6.675723 -0.35717827 -2.4976785 4.5388036 0.9316832	1-ammonio-1-deoxy-scyllo-inositol is the conjugate acid of 1-amino-1-deoxy-scyllo-inositol arising from protonation of the primary amino group. It is a conjugate acid of a 1-amino-1-deoxy-scyllo-inositol.
444030	2.0876493 9.295322 -2.0614812 -4.265032 0.72397447 -7.782701 -12.693288 5.269524 -8.574836 6.1309 7.2449613 -7.426442 0.41398993 10.173558 3.238401 -2.6429303 7.794947 2.3082075 -9.434491 7.303493 -8.689766 -0.07722049 -4.42047 -10.628474 -1.3819009 -0.58712184 -1.8768377 13.555344 -4.027034 -5.5950594 -1.0538608 -1.0037446 3.9200516 5.0232873 1.1522568 3.199771 6.290573 4.3191814 -2.4979544 -0.7050172 -8.2919 1.5918274 8.913285 -3.308223 -5.1279125 -5.127214 11.153525 -7.255353 -2.3506787 1.6064929 8.711111 0.17568514 4.7010245 0.5101872 -5.4110436 1.0331767 -3.649258 -5.5471516 -7.1835318 -0.4863501 1.5149724 -2.1732776 -1.5408169 6.2501135 0.14336315 4.07839 -2.745611 -1.0482608 -0.2775443 2.6590626 -1.0884886 4.42816 -2.6430175 1.2286029 -0.7120046 -2.4848979 -2.2493863 11.664204 8.6806555 8.849329 0.74389124 -4.739829 2.739796 3.5462933 -0.83548456 -6.1649265 5.0496626 -4.9667726 14.474886 -3.2970388 -0.9730335 -8.968058 -3.2311726 0.9898094 -1.6939785 3.1249824 -4.425689 -1.2273135 -9.467403 1.5211906 -1.7458911 -5.6405478 -6.9736695 -3.9754853 5.222983 3.3340924 0.2761164 -5.778642 1.379394 5.306767 -3.186032 -4.9129763 -5.0858226 -2.410362 11.300262 -7.571829 4.4647493 2.3198643 3.0171003 8.280679 -0.079729766 -0.1903414 -7.176017 0.09210275 10.242775 -11.534752 7.3118043 9.7082815 2.4464927 3.551704 8.305901 -0.5177699 -13.105367 4.5674534 9.122178 5.441844 -1.9432428 -4.1381803 1.7221009 4.89569 -4.0574393 0.9794629 3.6199272 6.8535705 11.44995 -7.8463964 -4.523398 5.0740056 -9.635658 3.9908962 10.934091 -9.023202 -11.269459 2.1923678 -3.267096 0.41544902 3.5136292 0.49001756 3.20081 -8.633732 -3.2687979 -2.1183715 -8.413967 -5.470212 2.295882 -4.8533525 15.297461 5.489043 -2.5971692 -5.669823 -3.4216156 -1.3601695 8.949949 -1.4071404 5.0190654 -6.321205 3.6999335 1.5294458 -11.344383 -0.5438745 11.398442 0.4449991 -7.4277153 -1.3922272 6.9488153 1.9015709 -7.367843 3.7117383 -2.9690094 2.1267545 13.160259 -2.7893968 0.5958897 -4.4420776 -7.3315516 -0.9094668 4.7162766 0.14257863 0.46408588 1.5670933 2.8982568 -12.098724 2.969143 3.683326 2.544657 2.5988982 1.9173557 -2.9254856 6.2138543 6.4862247 0.50629294 7.738513 2.1283836 0.5564731 7.797017 2.044601 -3.9113832 0.77726513 -2.5646586 -2.442834 8.620859 -13.010789 -9.49238 -6.9272604 -10.609084 -1.1024419 6.0306387 -4.075064 0.15808105 -2.0251408 1.60835 9.132798 5.3438993 -1.256345 -1.9641124 2.4607842 -1.7138574 2.8866146 1.5887461 -1.8527609 0.6701094 -10.384602 -7.882966 1.1291709 -3.7047846 -4.6264014 5.5408616 1.6005462 -9.447105 2.2061393 5.1813073 10.510813 9.464309 -0.10511112 -7.3870277 2.7574952 7.185785 -8.243466 -0.5436839 -9.85558 -4.211658 -1.5273453 -8.760896 2.7080288 -10.028955 -4.2598205 -4.5807595 0.29083022 3.0134895 8.079369 -0.40861207 -3.2628226 0.7699235 10.851074 15.425033 -8.970704 0.60069543 5.200371 -5.6722097 -3.3921487 -13.50299 -11.4630165 -9.604435 6.6884694 4.536553 -5.6853676 3.7908423 -3.0579624 6.463875 -0.37114576 2.318729 1.257503 11.001577 -3.862296 3.6081958 -8.976289 2.4650366 0.06431283 -0.12203573 7.6674414	Darifenacin hydrobromide is the hydrobromide salt of darifenacin. A selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, it is used in the management of urinary incontinence. It has a role as a muscarinic antagonist. It contains a darifenacin.
50900048	5.393188 8.963806 -2.1226916 -2.8982975 -3.6256807 -5.6225557 -9.432348 -1.47683 -0.64994967 3.9620469 6.358723 -3.892049 2.0590854 7.9184036 1.2986264 0.8064664 7.5968623 1.8830905 -4.447101 5.018344 -1.522213 -1.7468318 -5.0341563 -5.596731 -4.1606917 -2.567457 -0.21803078 9.980816 -3.2506266 -4.0549326 -1.1200336 -1.9179841 0.19346027 5.229408 3.3370168 0.42888907 0.17296141 5.281137 -0.42792585 -0.17225571 -4.2357736 4.092353 7.2868223 -3.2169333 0.16993488 -5.8151574 3.0380375 -3.1935294 -2.432305 0.35809702 8.045205 -5.3752246 3.2783346 2.7271357 0.5636927 1.3831415 -2.1733696 0.08390856 -3.7291532 0.6503205 2.4986105 -1.3328122 -5.3375897 9.510358 -0.84343815 0.43379828 -0.492856 1.6620042 2.0911946 0.054732487 -1.7236418 4.3175187 -3.8652449 -0.48433936 1.7962682 -4.115687 -8.104118 9.157233 7.778894 8.217259 0.5406928 -4.5796175 -0.3907769 6.441211 -0.639596 -5.4903803 1.5794195 -2.6877666 11.597344 -2.7344558 -0.4650579 -0.90613544 -2.173524 4.6976404 -4.599127 3.9013648 1.2517653 -0.9717542 -4.2503986 -2.3168151 0.24714792 -7.203191 -8.119729 -1.9637158 3.1968904 3.345272 -1.776014 -12.289716 -1.9205024 7.0152617 -2.5831244 -1.4801978 -1.1998063 -0.10888855 8.054535 -3.6746454 0.1290935 0.15693612 3.3269513 3.835767 1.7311972 -0.66586715 -6.072238 -3.1233897 9.971118 -11.2157955 10.287717 2.3761091 2.5681534 6.25257 2.5940475 -1.3822943 -10.265914 5.153938 7.8718953 4.380631 1.8256431 -0.09174085 4.7846017 7.7534122 -3.8561196 -0.3058903 -0.1682865 1.2342076 5.2173753 -4.983133 -4.0487456 5.6863875 -3.4952385 2.845974 1.2956731 -0.30467528 -8.83414 -0.13566357 3.1683042 -1.2122121 3.435812 3.1684105 4.3752337 -4.2679195 -6.1228056 0.7795967 -7.247019 -2.360477 -3.4779825 -2.898777 10.883212 4.9366236 -8.965781 -2.5874865 0.3305784 1.860051 5.194446 1.5459028 0.7721589 -2.178687 2.8048246 7.567328 -2.3188531 4.094246 1.4212807 2.557947 -7.0321007 -3.1563349 3.1745014 -2.9873354 -8.160347 4.262201 -0.44193384 2.283955 9.037967 2.9458313 2.8471177 -4.127761 -3.8335342 -0.9722577 8.065799 -1.0387917 1.5113225 2.8272357 0.6594535 -4.6054525 3.2638316 7.200328 4.1577215 3.2287207 4.1749825 -0.4185471 4.65787 7.9819803 -1.1470959 2.3450894 -0.63205194 -2.4655201 4.205066 1.222921 -1.7410963 -2.7996688 1.0624745 0.80173254 6.3566628 -7.277801 -4.4059362 -2.234008 -6.8048573 -6.004154 4.5175147 -2.7156205 2.0051754 -0.5843674 4.4464855 7.2389264 3.9515314 -3.2254837 1.4992884 4.8999734 0.15396291 1.469201 -1.6244935 -2.4300306 0.47635642 -4.5449347 -5.7081385 1.5567427 -6.015778 -5.0906897 4.123613 4.7472873 -3.1562338 -1.2100136 3.7630706 5.0753613 1.0916898 -3.8653295 -1.2774209 4.4039273 3.4937046 -6.2706833 1.5421758 -4.262847 -3.041131 -1.210366 -5.4696255 -0.20092705 -7.7144775 -2.91367 -3.0843232 -0.035019357 3.730853 1.8236595 0.51469296 -2.772939 2.8368485 11.218944 8.21236 -6.1057124 0.90840745 1.6873531 -4.0887017 -3.5562284 -11.481253 -6.763132 -7.251434 3.2612817 2.4276826 -5.27827 -0.011091799 -2.187136 4.249108 -2.2310872 3.2871468 1.5132641 11.242742 0.17102355 2.4224806 -7.6645756 2.560819 -3.2880483 0.6124173 7.3062367	(-)-Alstolucine C is an alkaloid, a methyl ester, an organic heteropentacyclic compound and a tertiary amine oxide. It has a role as a metabolite.
132472312	4.913762 8.1285515 1.1978248 -6.5750513 -2.5565965 -6.4233065 -6.6292477 2.0483956 -11.333171 7.97547 14.220003 -7.275196 5.9842696 1.352223 1.9951046 -5.4921107 6.535523 5.7650127 -12.8933115 3.6939301 -1.0354989 -3.1827 0.30247447 -9.758814 -5.9706554 5.1336827 4.4358997 12.153895 -5.605389 -7.366743 -1.0974082 -5.6466856 -3.5857952 5.363708 13.775825 8.17187 0.45334768 9.134109 1.4514898 6.8974314 1.6661813 -7.6758747 -1.506273 -1.6543509 -8.742529 3.7526953 -0.7623402 1.433772 -3.7500906 3.4245994 8.884481 6.3390326 5.9552574 6.878467 1.903664 -4.733586 -2.763866 0.85859907 1.5118299 -4.3976107 0.7428217 -8.75774 -1.004986 11.654477 2.1110766 1.3959857 2.8637378 0.68005806 6.036983 -10.257138 6.1055727 -1.2593735 -5.1031384 1.0228658 -1.4680328 1.7741652 -4.908984 8.119992 4.3799195 4.143822 -4.0735784 -0.097024575 1.8193874 11.860962 2.9813397 -1.0859051 -4.1755166 -0.8466291 10.353744 -7.8526015 2.8381276 4.3244886 8.423634 -1.2079905 -2.4517925 -0.65387964 -0.86093193 0.037017666 -0.17180318 3.8222017 4.347604 0.28661895 -6.08847 -1.628852 -7.9196677 6.6796956 -1.4024578 0.37260687 4.6505404 7.104035 -4.288681 1.0106151 -12.252811 -6.1326356 -1.1390449 1.830564 -7.3238106 9.266442 5.803996 9.9244375 13.556927 -0.7078966 4.1741066 0.394841 9.555621 -18.354736 10.126149 12.89323 -4.657904 10.127189 9.770054 -7.69419 -5.683593 3.3768091 8.408775 -4.5999384 3.7946575 -0.009736251 13.444769 5.2047496 -2.2457545 0.43611047 3.4345484 5.4213786 9.20072 -16.780153 -5.2829947 9.91761 -7.081675 -1.4596326 -1.4431276 -2.3923714 -10.403571 2.5312974 -1.3754596 0.2574982 0.059694313 9.172859 15.13563 -3.4813128 -12.298834 6.996717 -0.53554446 -5.2422853 10.197486 0.4537777 3.2441556 12.174115 -4.0871196 5.050581 -0.46811858 8.713298 -0.44404802 4.864689 -1.0687472 2.943112 13.014635 3.487152 -7.006868 -5.0484133 2.6578534 1.5145222 -6.751078 -0.25552186 7.778101 2.5452785 -6.257913 -1.16447 2.6454456 7.1425595 3.4955068 11.12875 2.137668 -2.4693348 3.2118936 6.418949 8.453196 3.9100962 6.8480973 2.8533442 -0.4540446 1.9846085 2.016818 0.48371443 2.290074 -6.206827 1.9258716 -5.4680314 4.0231915 -2.7770107 -3.3757846 3.9073117 8.969305 -9.585333 6.306052 -4.5004463 0.19534445 -8.588292 6.358098 -3.8003864 -3.5507233 11.534475 -7.9558544 4.2146 -16.076866 6.29807 -7.9897165 -0.48618293 -5.076506 5.6920156 5.2182603 2.2673311 -1.4837091 -6.173336 2.4311898 0.08672208 8.96617 -3.942102 -8.253863 -7.2673235 -3.449398 -1.617605 1.2381942 -2.765069 -0.9109096 4.514209 -2.337418 0.8058317 -4.627352 11.432731 9.446143 2.395978 -1.9159911 1.3699603 3.59616 -6.021248 10.750334 -1.8949138 -9.536857 -7.51141 5.070469 -6.7272716 -4.582227 -4.395184 1.0652921 2.9037135 8.745158 -4.435109 8.594982 -3.1360688 -6.072495 -2.269727 1.7776524 3.5821948 -3.0825014 12.592792 -1.4591603 2.8250935 6.894821 -5.001777 -9.12527 8.11449 -3.0997722 2.1571097 6.6138544 7.8145127 2.035033 -3.9678729 7.4766498 7.7289157 5.895798 1.7609596 4.0959396 -0.5510649 3.2966096 -1.6014423 2.5783086 1.316796 2.8070118 3.1696332	(8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoic acid is a docosanoid that consists of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 7. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an enone, a docosanoid and an oxo fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,16Z,19Z)-7-oxodocosapentaenoate.
91825691	-3.6417415 8.872155 5.427512 -0.7122841 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729506 -0.7721553 -6.820405 -12.063297 8.233935 6.311497 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050888 -18.814167 -14.158139 -6.500392 -10.976693 2.8165488 3.4184935 7.4701476 2.0028825 -7.3593216 3.0551584 -2.3432438 4.1032 11.104004 21.169403 0.19313955 -6.7915707 12.531483 3.3900175 0.2795785 -14.058363 4.7865167 -2.36844 1.6353375 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463825 26.483076 8.889223 -3.8604295 12.765241 1.8578577 18.888315 0.13692938 -4.9873276 12.330558 -4.5839424 -3.1429791 5.678321 -9.356169 1.5735581 6.6827927 -7.7801876 -0.2158545 5.515553 5.341176 -1.6555716 -9.70321 1.2744743 6.075592 -12.320816 5.2357106 0.20912445 -8.515176 -20.865133 13.982516 -1.1725869 2.4864695 -11.0483675 -9.360183 -7.04356 3.53196 6.787879 -2.585921 11.884125 3.455969 9.940063 -4.138721 -1.2194475 -0.50835365 -0.63993907 4.344227 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918538 -17.537708 -0.6895019 11.661287 5.1059155 -1.494349 2.9004595 2.5177484 5.7874336 -9.335434 7.8587837 5.4459906 -2.9877646 18.299046 -12.398084 -5.5613604 6.624629 12.825767 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570823 10.235925 -0.11029631 5.8907075 -15.353362 20.516405 26.683119 5.5546026 6.699165 -4.3642783 19.973494 17.067009 -10.59051 0.0439428 5.359038 5.6871357 27.89018 -9.418882 -10.139457 20.238844 -16.107197 2.8948712 11.367554 5.1148357 -12.438609 5.0127115 0.21614589 7.2066507 23.361748 12.585996 24.862486 -5.5214972 -22.964384 1.2551531 -11.084052 -1.084372 7.434612 -3.4042695 35.317413 9.362167 -13.594613 -0.10320922 9.814903 14.101135 10.698382 -3.1319087 -4.1172023 0.9727198 16.554815 16.061743 -3.8279228 -2.1670516 -13.540986 2.791122 -12.452091 0.31195474 1.3533101 -4.8303947 4.324677 -10.554863 4.408814 -1.2951686 8.643358 6.6898656 2.9924603 8.533209 0.7398004 9.830165 2.3937426 1.5452785 2.6700692 2.857987 1.4173589 -1.9017892 6.8841615 16.625664 6.6409173 -1.3276874 -2.844212 0.7935835 -0.20725232 10.26616 2.808643 -2.8236964 -9.599146 -4.775314 -6.601723 10.438602 -3.0960479 0.4670878 6.487037 -8.092991 -2.9375007 -1.3452015 -0.9847477 12.499078 -5.117874 -12.32497 -11.976736 3.8907154 5.687753 5.947919 0.2658198 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.57032 -1.0193633 -17.375162 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682804 3.3170166 1.9003752 -8.680937 -3.494672 -2.4131584 4.48814 4.314873 -8.492172 7.128312 8.663003 10.4369545 0.106934145 -18.49084 -8.429579 4.730801 -9.052515 -8.479872 3.4528375 -1.2123084 2.3184426 -5.2441087 9.202003 6.911906 12.634853 -2.5598238 1.4023803 1.0362087 1.3544114 1.3557961 19.317892 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.62770593 -3.561143 2.8585975 0.028368905 12.695849 -11.488305 -7.4234767 -4.991064 15.461267 4.7435985 6.3200526 -7.491458 22.012423 -1.8381581 5.521445 -18.990328 -2.7911396 -4.5876775 10.744925 5.0460625	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp is an amino trisaccharide comprising beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (1->4) and (1->2). It is an amino trisaccharide and a glucosamine oligosaccharide.
70678928	5.575392 9.633894 0.26390207 -6.8579555 -8.362735 -20.266378 -7.8623476 1.3009506 2.335617 10.145765 16.298733 -13.691958 -2.986986 12.626809 3.2168791 -6.199256 8.500645 -4.976119 -26.163324 12.631208 -15.159268 -16.112185 -7.3978567 -7.892143 -14.580577 -0.67504174 2.2637222 23.035236 -6.7670045 -10.62535 0.9429704 -6.534229 -7.497671 15.936387 20.450947 3.4809225 -6.183141 14.076982 -4.483903 1.7980106 -8.862675 3.5940645 8.102874 -3.3567052 -11.568521 -5.2392097 5.734235 0.09597759 -4.1363378 19.045057 15.465278 -3.2636495 12.108537 6.1813617 7.7675176 5.8208017 -1.5887065 6.4960194 -8.447408 -4.6937437 5.589487 -14.54881 -0.28420913 22.12135 -10.143296 1.4505014 9.722954 5.214951 8.665384 -6.4145265 -5.695047 6.056032 -13.509382 1.2136743 -0.48912644 -8.39227 -17.295397 18.865482 8.128675 14.387173 -8.778502 -4.5918784 -3.92929 13.817345 4.5249987 -10.582002 3.6589193 0.86141115 23.448582 -6.442626 3.9925776 -0.34347057 -6.4157734 6.530843 -4.1713758 7.531367 11.612038 0.6647483 -2.6109903 -2.3587773 2.5417166 -6.656481 -15.291969 0.23853472 2.5293887 5.4618936 -10.17217 -13.912179 -5.5748386 14.036385 -18.934862 -0.4262934 -0.36312008 -2.3777246 11.660992 -2.9187517 -0.2346633 8.431946 9.507832 16.452503 12.508545 4.0917306 -10.459415 -8.970018 13.1526785 -24.758469 24.451664 12.797165 -4.9269476 13.249401 13.544241 -1.5442879 -17.462742 14.069813 16.029919 2.519023 10.388303 2.063431 19.973135 12.897402 -13.790528 -0.41824976 -4.6442175 4.3497124 18.187136 -15.551716 -8.949522 15.104406 -8.355172 0.5449433 -0.29944357 -1.6044505 -13.223555 1.1034055 7.48026 0.87245935 12.953514 10.039852 19.310373 -7.119013 -20.737804 3.2386596 -11.762131 -5.8375 -6.91275 -5.7711115 23.97496 9.692597 -18.374592 0.6068502 9.135956 17.64169 3.3821898 6.358056 -7.7514615 -2.4663942 15.4818 22.511877 -8.820415 -10.623456 -2.3949814 12.453238 -13.809591 5.061762 8.494438 2.6277685 -4.343202 2.0615418 8.571993 8.5283985 11.527055 19.363369 7.8161306 -3.7795959 4.8301797 -3.1441476 13.792031 5.2485685 1.9222584 4.3775244 -1.3441948 -3.0029263 13.315069 17.633148 8.765857 6.4544864 5.0708213 3.1793668 6.691282 14.576153 -3.4901047 -6.984967 -8.52161 -7.8791447 0.548688 7.6539545 -2.277808 -7.598007 2.7024214 -0.64669925 -2.504452 -3.440407 -11.090881 8.22628 -10.840199 -8.609686 -7.491409 8.276944 -1.2556778 11.692883 6.3040347 8.982683 1.0539584 -3.2410502 7.0909505 5.0303464 15.876099 -0.7916185 -11.821124 -9.72465 -5.5527143 0.7690122 1.4222472 0.41161677 -1.15148 -0.90808403 3.7340703 -1.0808604 -8.964742 -5.375536 5.632382 3.4964302 -3.6286907 2.2712622 -0.097862765 7.125226 6.3986125 -9.540157 -0.1907375 3.3636093 -2.5644238 -2.6494992 -2.2889252 -1.8085171 -0.11943248 -4.041041 1.005797 1.1852973 12.046803 -0.7952883 -0.6845189 -9.123392 -1.6126876 12.786344 19.879286 3.706555 0.18374646 -7.6220627 6.3755183 -8.443113 -14.290537 -4.7586207 -3.4033518 8.329656 13.117339 -8.423694 -5.686139 -8.016587 16.060547 5.3017797 17.039625 -3.8194053 24.820684 -8.169436 -1.8817089 -23.86694 -2.6300151 -4.3009844 7.7678337 9.420578	Clathsterol(2-) is a steroid sulfate oxoanion which is a dianion obtained by the deprotonation of both the sulfate groups of clathsterol disulfonic acid. It is a conjugate base of a clathsterol disulfonic acid.
157722	-0.96495664 5.0639114 -3.8644516 -3.2025588 -0.53159374 -4.2471 -8.080318 3.0403821 -2.186054 -0.049751222 5.502518 -7.9769506 0.8402811 9.65704 1.7023029 -1.9246215 3.856514 1.0287491 -9.997617 5.191627 -3.8647614 -2.920763 0.14346646 -6.44928 0.79008263 -1.1356134 -1.2275773 6.2099395 -3.3677025 -5.209952 -0.6389505 -1.9083549 3.5773542 5.404197 0.7546186 6.7540045 2.608473 1.6310819 0.6037331 0.69621074 -2.239005 1.5838511 1.5641751 -5.289869 -1.9208596 -0.68594736 6.798263 -4.3300786 0.29486144 2.5510247 6.687348 0.36364377 2.8830888 4.5067325 -1.6921074 -0.41116542 -3.0238068 -5.866672 -4.0848436 -0.9450245 -0.695897 -2.2073538 -1.1250699 2.9224215 -1.5085995 2.10598 0.37917244 2.4456966 -2.0654519 3.5765975 3.1967974 0.580256 -1.2167265 -1.4250138 -2.4506164 -1.6786361 -3.1018217 5.8370347 7.683706 7.018907 1.3904372 -4.274464 1.6250361 2.0121257 -0.6348971 -1.3833144 0.17265064 0.20121707 8.35734 -4.1044397 -2.5901408 -4.63396 1.2268491 0.65182245 0.75432944 3.3366475 0.25850713 0.31099468 -5.120402 1.6347284 -1.2889906 -4.7970695 -5.9078345 -1.3712832 1.5508621 0.6358674 0.7373621 -1.895896 -0.36571774 2.9815047 -1.8973666 -2.9588723 -4.0795507 -3.9532213 4.9705296 -2.8510432 2.7296598 2.8602245 1.4700556 5.6628 2.0489318 -2.648032 -3.9858959 -1.2918526 4.681235 -3.9818091 5.8371058 5.0285854 0.028289821 1.7877951 5.623936 0.6661655 -8.715884 3.050128 8.001168 3.65712 -0.20770293 -1.2399261 4.8323207 6.335889 -0.9474604 -0.90546656 -2.2658153 2.1788914 8.64684 -7.5383344 -3.3269327 3.936278 -4.1556106 0.46625572 5.9720016 -3.6315165 -10.03545 1.2546601 -1.0489161 -0.9240562 4.8253217 1.5794404 0.6689829 -5.6498675 -2.4276843 -0.71183026 -5.48145 -2.2181485 5.9161115 -5.0551777 10.168367 4.3128247 -3.600889 -1.4101536 0.427054 0.79079217 6.7692366 -1.6239939 1.7720168 -1.8894088 5.150916 1.2010734 -3.3932047 0.8578922 5.82898 -0.73173344 -5.165996 -1.5332447 2.96102 -0.52362424 -6.434299 4.14599 -1.3032423 0.47837102 7.0411963 -0.21434861 -0.10716881 -1.3556858 -4.019226 -2.1034126 1.042257 -2.591111 -0.7822583 -1.3481044 1.0682168 -6.974483 -0.8511069 1.584854 -0.7595558 2.443345 1.2389007 -3.4777756 5.747535 2.2676988 -1.4465111 6.473313 3.592929 2.9592407 5.5141115 1.0138712 -2.4603822 2.4712553 -0.9398357 -2.3431807 1.6772926 -6.6916566 -7.4750357 -1.7004545 -6.4099298 0.9560404 5.294945 -4.6386924 1.8298972 -4.0617523 2.747737 8.456366 2.0278375 -3.1185079 -1.6931423 -0.6208496 -0.68373114 1.0335076 -0.29039815 0.0702843 -0.1314527 -6.083291 -4.024481 1.6768157 -0.72913355 -3.3819065 6.3588243 1.5069376 -4.9019165 1.1229178 3.08206 4.7964725 4.810589 -1.7771957 -4.589034 -1.9375823 4.3287745 -2.2400622 1.1138631 -7.4577646 -0.088115044 -2.460899 -5.6785984 3.346907 -6.365157 -0.34810406 -0.40782636 0.27618814 0.31284106 3.1099153 3.3189096 -2.3684378 1.0685093 7.766901 8.043069 -3.610278 2.2272727 4.562591 -0.56116307 -1.1232259 -6.9083548 -4.1290746 -2.7382872 5.7170486 2.4104648 -0.6733134 2.8288617 -0.36206293 2.930742 0.19273926 1.710272 1.6473565 5.7599115 -4.8908343 3.2774835 -3.63995 1.5009604 1.9313017 0.74252635 4.0178723	Karetazan is a member of the class of 4-pyridones that is N-ethyl-4-pyridone that is substituted at positions 2, 3, and 6 by p-chlorophenyl, carboxy, and methyl groups, respectively. It is used (particularly as its potassium salt, known as karetazan-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It is a monocarboxylic acid, a member of monochlorobenzenes, a biaryl and a member of 4-pyridones. It is a conjugate acid of a karetazan(1-).
23665763	-0.8319242 0.4715079 0.21001042 0.579044 -0.42499423 -0.6080385 0.8474607 0.2759898 -0.8444716 1.4188547 1.8501837 -1.2930461 0.37625107 0.6681365 0.7265559 -1.1463659 -0.44463265 -0.62032866 -2.5932457 1.2996557 -2.350048 -0.16438395 -0.892629 -0.97962856 -0.942999 1.3468006 -0.8823034 0.095343396 -0.70855516 -1.039286 -1.7432868 -0.4539258 0.92930263 1.7307123 1.1090126 0.1056606 -1.0877781 0.98694104 1.3055992 1.3269131 -0.6560938 -1.5763538 -1.4947295 0.8053856 -1.0621473 0.5468074 0.8702329 -0.48266214 -1.9090269 -0.16591938 1.4377615 0.11511272 1.3869946 1.1527208 1.5645543 0.8610963 -0.07000925 0.13428253 -0.97280663 -0.5270947 0.38768584 -0.39539433 0.5824925 -0.3302975 -0.7167559 1.0099396 0.10289344 0.40749985 -0.54041207 -0.39576444 0.66090035 0.72509116 -1.9137101 -0.2712299 -1.1460625 -0.7669412 -1.0348762 -0.56069106 0.7125428 0.4366895 -0.03391774 -0.9774384 -0.8914423 1.0287933 0.00467664 -0.65722966 0.0059731975 1.5696113 0.27933967 1.0861273 -0.57680285 -0.30528936 -1.0139381 0.3757116 -1.2081686 -0.046178848 2.0223536 -0.9143243 0.14785501 0.45433074 1.3385241 0.15517172 -0.49246624 0.29180604 -0.34970623 -0.5321037 0.6302916 0.6795709 1.0181371 0.9708732 -1.7728837 0.91744924 0.14221081 -0.3268405 -0.6963026 0.92849433 -0.1815884 -1.7238287 0.60023224 0.49447653 1.6049736 -0.9390292 -1.8345921 -1.3746059 -0.17914364 -0.62511855 1.5024934 0.28575906 -0.17352828 0.5939151 0.43444055 -1.1539184 0.15065639 0.048601687 0.3589202 -0.2513008 1.3430789 -1.2655326 0.97269315 -0.33952317 -0.88525295 0.5154191 1.797458 1.8214959 2.610814 0.4308844 -0.7804417 1.3701409 -0.20368406 -0.4424347 0.30295616 -0.6760783 -1.2718618 -0.44390768 -0.48391533 0.3065974 0.837679 -0.1883569 0.24790055 0.3321413 0.13779964 0.97336096 -0.87076795 0.46924877 1.3005443 -1.3735471 1.5015451 0.9858361 -0.28675643 0.088036895 0.090757266 0.17171279 0.5314244 -0.5106939 1.6196364 -0.44672862 2.0909667 0.37034076 0.7709124 -0.56377727 -0.029010728 0.63135064 -0.5685524 -1.287247 0.38911504 0.29346073 -1.857328 -0.014120042 2.059968 0.16860424 2.5043142 2.2546334 0.45339188 -0.3525734 -1.7500341 0.7673365 0.533622 0.26289445 0.6842584 -0.84100705 -1.3766837 -0.8385976 1.6215333 1.4051759 -0.45216465 -0.5969894 -0.6202563 -0.2437965 1.0454717 1.087469 -1.2674336 1.9183921 0.3365002 0.64215314 1.7429571 0.087811366 -0.8194769 1.261806 0.6582772 0.15732552 0.2639249 -1.1872947 -0.28392613 0.77828276 -2.0002158 -1.5533949 0.65640754 -1.4220057 -0.1801191 0.24400578 -0.3458218 2.1395895 -0.11540808 0.14263502 0.5510137 -0.030584984 0.21214736 -0.03554774 0.3130833 -0.094169885 1.0774324 -1.3846906 -0.64569086 -0.59156775 -0.23574941 0.20171723 1.0712937 -0.15158825 -0.95624673 0.70582384 -0.08664082 1.225753 0.7593125 2.1123447 -0.66420805 0.5902664 0.80601823 -2.1997166 0.47883976 -0.1126173 0.17496623 -0.3011549 0.024543345 -0.06880412 0.24343699 -0.5716547 1.3449689 0.76125854 1.7696509 0.8043898 -0.07284785 0.70947963 1.7624758 1.9515554 1.3485413 -0.10120949 1.4898764 0.5400436 0.58039016 -0.9878385 -0.51122206 -1.5912168 -2.2663882 0.056870908 2.8179376 -0.68763316 0.016831353 0.23801173 0.7173162 0.6505219 2.9779773 -0.816076 0.5755675 -1.0994687 0.37631586 -0.19057873 -0.47502428 1.2940087 1.8581679 -0.90264016	Sodium hydrogensulfite is an inorganic sodium salt and a sulfite salt. It has a role as a mutagen. It contains a hydrogensulfite.
192934	-0.54666454 3.5821145 -1.1706744 -1.6933963 0.7027716 -5.6534333 -2.851359 2.8048577 -2.7873127 2.727137 1.538358 -4.618204 1.2237368 1.1868726 0.96636987 -2.0054307 1.3905525 0.37577295 -5.539416 2.0159519 -2.8452268 -3.1975532 -0.78627175 -5.1310644 0.5006643 0.48879233 0.33941513 3.7269356 -2.1764352 -3.9518104 -1.7734193 -1.3987339 2.280583 2.6224058 0.048446476 3.6114504 0.4469688 2.5667803 1.0264357 3.230417 -2.5097985 2.0008464 2.028394 -1.424912 -3.5608766 -0.46156165 3.0845995 -0.97757787 -1.9579601 1.967025 3.9535148 1.1261377 1.755347 2.3587353 -0.06283562 0.07722385 -1.1061512 -3.4235935 -1.2516532 -0.84763515 -0.048322067 -1.3598857 0.01655496 0.7385012 -2.869711 2.128803 0.4985717 0.77306604 -0.35232794 2.40433 1.553064 2.3176105 -2.5737529 0.26656285 -1.1190717 -1.4617388 -2.8715103 1.5638585 2.8739347 4.0070267 0.06366752 -3.953684 0.25059968 0.89317274 0.6455145 -1.5104704 -0.109928176 1.0119694 2.2480867 -1.0632608 -0.64476085 -2.1923113 0.08952649 1.9261229 -0.07991999 0.34454137 1.2833182 -1.965388 -4.724889 -1.2389622 -0.21384728 -1.6072464 -3.5207925 -2.2563717 1.4627278 -0.2652228 -0.07804526 -1.9974707 1.423768 1.8897992 -1.8191531 -2.1546779 -3.7932987 -1.3964388 3.600314 -1.1931586 4.346105 1.7440664 0.79509974 3.3172596 0.372016 -1.2816916 -3.5971336 -1.257663 2.542457 -2.4466238 3.7922983 4.6681504 -0.0007128939 1.3494632 3.9796152 1.3340014 -4.1907625 2.1074712 3.6397557 1.1016277 -1.3626052 -1.2820467 4.1848087 1.5675898 -0.33627295 -0.17054348 -0.34081775 2.9536614 6.5316896 -4.834774 -1.3770976 2.2748258 -3.2346084 1.8795635 4.694268 -2.8547606 -5.5278816 -0.31910893 -1.1642811 1.2822828 4.5346966 1.1381975 2.319776 -3.313938 -2.8794258 -0.3891403 -1.5883037 -2.5576231 2.6135814 -3.1763275 7.660226 2.8676682 -2.3199804 -1.0810791 -0.1955115 0.12610447 4.6568565 -0.020083593 1.9314924 -1.2662697 4.5710583 1.1285455 -2.730476 -1.9973278 5.0442324 -1.72024 -3.958861 -1.3723937 3.2527032 1.2192407 -4.4141107 0.52616906 0.23170024 0.06873712 5.7672415 0.23617634 1.3621082 -1.3773578 -3.5150247 0.46522215 2.230095 0.9519213 0.18445668 -1.8297013 -3.1224937 -5.07991 0.58377224 1.9009831 0.071410134 -0.077298224 2.012945 -0.91912585 4.8785496 2.7355263 -0.20961392 4.104582 2.0281186 0.79697967 3.9847121 0.8148267 -3.3070993 0.63850754 1.6746576 -2.270331 0.76920563 -3.249016 -4.8949757 0.881608 -5.5583854 1.0366578 2.1973848 -0.06011176 -0.8324363 -0.9841771 1.6329807 5.5591445 -1.3388525 -1.4342136 -1.0093806 0.98573333 0.75067544 -0.94083273 0.019040752 -0.8424144 0.9161643 -1.3262376 -1.2239138 0.97584856 -0.72033334 -4.2807074 1.099828 -0.23202893 -2.4425333 1.0177234 2.8529751 3.051466 0.06708523 0.70347446 -2.208863 0.6123411 2.7251875 -2.6175768 0.29941618 -4.114128 -0.19925393 -3.6647527 -2.3866572 1.1067293 -2.8117082 -0.64841175 0.5251931 0.79523224 0.61397856 1.1785661 -0.642487 1.6012654 1.421302 4.1804037 5.226187 -2.6264462 0.62640214 1.2389095 -1.2144954 -0.0063991398 -3.3240385 -3.091164 -0.37538907 2.156193 1.3706157 -2.4364457 3.0841007 0.61144245 2.033414 -1.0331385 4.0835114 -0.7576486 2.8571749 -1.6881098 0.30973074 -2.6996112 1.9399476 0.27841875 1.6552243 2.4461064	3-(4-aminophenyl)pyruvic acid is a 2-oxo monocarboxylic acid that is 3-(4-aminophenyl)propanoic acid which is substituted by an oxo group at position 2. It is a 2-oxo monocarboxylic acid and a substituted aniline. It derives from a pyruvic acid. It is a conjugate acid of a 3-(4-aminophenyl)pyruvate.
44140606	-0.94897646 7.4250484 -1.808901 -9.264297 3.1004562 -11.490434 -8.967894 10.31189 -6.7561283 3.0101912 10.449173 -15.210958 1.9631245 6.5696306 4.4791365 -6.283313 3.3832994 5.9973474 -17.348654 4.30345 -9.900452 -8.993799 1.2525748 -18.104855 2.2904725 5.457165 -1.1032362 12.2146435 -8.739748 -10.256416 -0.93338674 -5.4466043 4.7567596 8.87646 3.4649818 11.134377 -2.3695624 14.008921 0.1537597 6.2831783 -4.232952 -4.2047887 0.4704345 -9.621907 -6.4903007 -2.22754 7.73294 -1.4662291 -0.89993525 11.248375 13.191951 3.4122717 7.3401947 10.280611 0.8553093 -5.5964227 -4.337353 -7.7281713 -2.979098 -2.1467948 -4.169505 -8.800721 -1.2425468 8.847358 2.0734107 3.085141 0.59019256 1.7750816 -0.60512596 3.8368883 3.7259135 -1.460645 -4.75595 4.6763124 -5.3600144 -3.3678856 -8.10336 13.591761 10.808364 11.230318 -3.9027507 -7.991631 1.2879131 6.7362986 1.9615765 -1.1580937 1.7382568 0.05843754 17.84122 -8.251839 0.5093196 -2.4191484 1.4514968 0.8689102 3.3673189 -0.25963977 2.981976 -1.2980113 -4.3655367 6.866664 0.08387384 -3.176278 -11.37293 -2.7390788 -0.45917726 4.8466983 0.89719063 -4.310837 4.6863904 7.700849 -8.71497 1.0366373 -9.378429 -2.339288 8.881182 -5.0547457 2.921395 2.9675176 6.981249 16.140448 12.286747 1.0598814 -11.224959 -4.3238087 13.469119 -15.932875 11.273928 15.458429 -1.1058407 5.9310975 14.11575 -3.210817 -12.409523 4.9490576 15.304986 3.752816 -0.53470993 -4.287532 13.274103 8.456388 -7.605264 -1.9533284 -1.3171682 9.318216 20.07123 -18.604605 -6.763607 9.2359705 -13.848281 1.9017411 14.253808 -6.233258 -19.422525 5.394067 -7.147094 2.0228875 10.847808 7.403291 10.020928 -10.269567 -8.583976 0.48551917 -9.048647 -8.486168 16.202589 -4.296663 16.159857 11.993213 -7.94747 -0.20589946 2.4704597 6.3104024 6.5300446 -1.942536 1.6456487 -3.4316175 16.324287 4.1018147 -14.926279 -6.6079054 9.830825 -1.7784872 -12.366427 -0.5878803 9.3663435 3.5656955 -10.860011 5.236433 2.2773044 7.369547 9.968584 6.182668 -2.6525285 -0.8089947 -9.587164 -3.175967 4.8919315 4.721539 1.7543613 -1.9011288 -5.02539 -12.593688 3.4083045 6.383426 -0.79284036 -4.675935 1.455494 -3.337323 7.054254 3.1051538 -5.242553 9.417598 6.40783 -4.828786 8.053333 1.1430655 -8.981685 2.9828238 5.010705 -6.678887 -0.3257576 -4.7876706 -14.004489 -1.0655836 -21.067438 3.0597057 5.7811112 -3.7236967 -2.686042 -0.6707004 2.4622335 14.071944 -1.5866994 -7.974341 -4.338144 0.45451465 5.9396925 2.1505415 -1.0051273 -1.0262176 0.53439325 -10.60658 -4.3982825 -1.0860506 2.7203803 -2.8570797 9.240513 -1.8549408 -9.089402 7.3503566 8.748246 6.7228966 4.8155646 0.55173373 -5.1839356 -3.3373733 10.305728 -9.375877 -3.4296634 -14.80657 1.1351306 -10.129508 -7.599083 3.19109 -5.437758 -1.232892 -0.71775657 -4.3752356 7.377195 2.6799877 0.0017017424 -4.8179164 2.3053324 15.449909 12.956365 3.1592965 0.72630227 3.7092266 6.63691 -3.9517634 -15.093885 -10.139303 -5.854646 7.4160333 12.093109 -1.2735748 5.5660615 -1.1188092 12.695301 4.650917 8.879118 1.8609467 12.366692 -3.3565967 5.3618984 -10.954217 8.096108 -1.7326746 5.2305837 10.263902	5-(N-hexadecanoyl)aminofluorescin is a fluorescin compound having a hexadecanoylamino substituent at the 5-position. It has a role as a fluorochrome. It is a xanthene dye and an amidobenzoic acid. It derives from a fluorescin.
10020353	2.3819888 6.018859 -3.2023778 -3.9997146 -1.3412669 -3.2523026 -8.384911 3.0159373 -3.418508 3.0057886 7.8690753 -6.4369226 0.9022911 11.936944 4.317846 2.1934874 9.636747 0.62136114 -8.438589 5.3261614 -4.9621334 -2.0468543 -2.272117 -7.74917 0.75279236 -0.45292592 0.02708209 11.800491 -2.8659143 -1.8953665 -0.29102564 -1.9002227 3.672411 6.6271257 2.516243 3.0016909 2.5095744 3.4418445 -1.5162358 -2.4211407 -3.8034418 -1.8239167 4.232448 -5.347476 1.2336314 -3.1787562 7.142167 -6.561914 0.98633516 4.933079 5.0696507 -1.8037438 4.8075924 3.1396623 -2.0031629 3.5953414 -7.095267 -1.5715283 -4.3963203 -0.7480828 -1.1079985 -1.5037761 -3.1715906 6.279415 0.30142432 -0.8950941 -0.52468365 1.5353032 -0.22082597 3.0692196 3.0853443 1.6472278 -0.43097678 -1.099799 -0.9281816 -3.2240329 -4.6557627 10.829853 11.050724 7.8201375 0.7691948 -4.311694 0.8542808 2.573369 0.3337626 -3.762841 -0.3644886 -2.84806 12.219659 -4.51229 -1.5469477 -4.1241646 -1.212898 1.0563848 -1.0840737 4.0135446 -2.202303 0.7449926 -5.672093 1.070349 2.3954911 -9.01768 -9.168044 -1.8310977 3.8515627 1.9701608 -1.4499383 -4.4599032 1.4934953 0.9342459 -2.9078338 -2.8900366 -3.0492127 -2.6706748 6.4035897 -6.6024356 0.38495418 -0.62439 2.4501188 7.426627 2.5222723 -0.47337317 -4.417304 -1.2029632 8.322726 -7.7345753 5.6994715 3.648871 -2.2200508 2.3824177 2.7734368 -1.6169901 -11.98773 3.0110881 9.444712 4.359119 -0.32153788 -2.2985868 4.71552 6.7176185 -4.103745 -1.8326223 0.015713725 4.148979 7.523591 -6.7664824 -3.815875 4.541392 -8.51952 2.5280318 5.1112256 -2.9769728 -12.852745 2.3920126 -0.6336117 0.18148719 4.646862 2.9874763 0.6271316 -6.944793 -3.4319806 0.31673628 -5.738906 -3.986893 2.222857 -3.613777 10.350984 5.2866197 -2.2569978 -3.795766 -3.745214 -0.4918892 6.0378246 -3.8135123 1.4882948 -2.550548 2.6324236 1.1987051 -3.9176304 3.9125066 5.8568974 0.33568314 -6.1238933 -2.6341362 6.055371 -2.5394022 -6.690213 2.1669185 -1.8854074 2.5417917 7.8245215 0.065293595 0.6493473 -1.0979363 -7.078836 -0.07635167 3.556568 -4.2733493 0.3602955 0.55883694 4.465407 -7.8847904 3.9247694 2.199038 -0.010085404 0.15327343 -0.21253718 -3.7025177 3.9487464 3.3822248 -1.9366051 6.9095764 1.0547204 -1.1652052 5.0628624 -0.82295525 0.250316 -0.83568966 -1.241491 -1.8958977 5.3623934 -6.8510766 -5.3327336 -1.6291636 -7.65296 -1.600612 4.91383 -5.927755 0.7333621 -3.7188613 4.1908674 5.1989107 5.4570303 -2.289302 -1.4025052 1.0724952 -1.287025 1.1017762 -0.09931518 -2.2671304 0.3544107 -7.77695 -4.0140753 0.21837278 -2.904426 -1.53333 3.4634163 1.6494426 -3.7457452 2.207685 2.327032 8.263054 5.3150344 -1.2037649 -3.0834098 -1.0466 5.1490226 -6.484624 0.8502758 -6.5080523 -1.5380878 -2.1193361 -5.607768 1.2579856 -10.2234 -0.84713775 -0.6967498 0.49976325 1.6235219 6.3660283 1.255474 -3.696687 0.10078896 10.615065 8.672953 -6.9102087 3.0888245 7.212102 -1.8249681 -3.0910301 -13.4567585 -6.6095176 -7.4919214 5.1293283 3.6682627 -5.6181145 1.5300986 -2.1624968 6.1848607 0.56236243 0.33608204 1.3906547 8.394975 -1.5176151 2.4728892 -4.7904134 3.7654536 -0.44951352 -0.57064146 4.2906504	N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, an allyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, alpha1A and alpha1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following subcutaneous administration in monkeys. It has a role as a dopamine agonist. It is a benzazepine, a member of catechols, an organochlorine compound and a tertiary amino compound. It is a conjugate acid of a N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
131708359	6.000736 12.771889 3.8720999 -13.77604 4.550239 -12.693437 -3.7635207 13.399472 -8.037053 6.069957 11.876031 -15.455199 2.2600293 -7.2192607 -3.682183 -8.23152 -2.0304182 10.002633 -20.006655 1.4963742 -13.003097 -9.647811 -1.5972649 -24.356724 -7.139183 13.376079 1.9162285 14.736911 -12.57488 -12.56691 1.5267599 -9.486472 -2.0127203 13.0276985 13.166679 11.777081 -8.54939 27.274385 -3.8185208 13.772038 -6.657247 -13.24962 -3.0227332 -6.758585 -21.162045 -0.16546476 -3.7936153 7.183721 -2.0105271 13.102604 16.174677 7.6515965 10.548258 11.99227 12.490554 -13.34754 4.0175023 -1.8061888 -0.8215756 -7.4326334 -2.8141727 -21.143377 6.370764 25.030588 8.3676405 2.1712458 1.4394815 -3.2920198 8.791865 -0.9302945 -0.24997054 -0.7058537 -12.268109 12.024639 -5.0662274 1.067074 -5.4903736 10.89661 2.4562964 5.467791 -14.48946 -5.8164115 0.097958416 13.097102 4.588239 -2.2710233 8.291221 9.506509 24.132954 -11.022028 3.9556446 11.365285 10.181463 -0.32693452 0.185792 -0.45499414 6.800453 -2.9769871 10.32842 13.765905 12.110309 10.377065 -11.105384 -3.1466682 -16.450949 6.6638026 2.534124 1.9081069 5.625282 19.233236 -10.128445 7.2752414 -16.268309 -1.4949812 4.1728144 -1.2336316 -3.831744 7.5178995 11.938124 16.82756 21.50192 6.8368654 -17.838829 -2.3725946 9.075565 -27.27422 17.542028 22.70074 2.5581336 13.866358 22.712572 -10.469381 -10.255938 11.785105 16.984127 -4.7118835 8.249927 5.8710895 29.069284 0.08306033 -11.962198 0.5834799 -0.51225543 11.0729265 25.141132 -30.604855 -8.835149 23.586843 -17.275656 4.1604886 9.061748 0.53751856 -14.983796 5.4185014 -10.647186 8.383048 15.747057 22.722174 29.967188 -3.2269495 -22.180676 3.4208462 -14.64834 -14.481705 15.0225525 -1.3509865 17.524433 17.43458 -12.421281 13.068581 9.34211 18.385176 -0.38146037 0.7803541 -5.87114 -3.0221891 30.609676 12.695339 -22.911104 -25.910717 3.3757133 1.4322767 -11.177153 4.4996495 15.611048 9.98911 -2.6755571 1.6711434 10.368388 16.469858 6.7120547 25.70308 -3.4566271 -2.8048415 -2.1394458 2.7369962 3.2038944 13.190967 7.1667595 1.6868143 -16.903742 -3.7488155 7.990831 10.183808 3.3677094 -13.322352 2.8280175 1.8831222 1.5041909 5.2843757 -6.386067 -2.4890835 9.228867 -15.8347845 0.55218875 0.5259745 -15.74285 -2.3176851 20.524828 -6.077728 -7.3946524 10.70479 -11.246136 10.588339 -35.62679 2.408446 -10.456686 3.2157297 -13.11889 13.7110405 0.805135 6.044486 -13.316637 -10.114129 1.6384902 1.522777 23.337614 0.60445404 -9.623083 1.6055337 0.6312864 -4.729052 6.4944596 -6.3681993 9.572916 3.65021 3.70278 -5.826931 -6.7039924 13.910517 13.014653 -0.43430728 -1.8045403 3.342428 1.0642165 -4.831245 12.160317 -17.116976 -11.653294 -7.198678 3.8316953 -12.537846 -0.7123854 -9.1127615 12.410402 -2.026637 2.126058 -11.628714 15.48324 -8.969219 -9.136815 -4.905823 4.987814 3.0866718 6.5976887 21.881306 -9.462317 -12.326181 12.404007 -6.1629586 -8.488839 -3.6021762 -6.421999 -3.931105 18.679832 4.7443314 4.458869 -2.0851862 12.822252 7.997654 19.307878 1.2992842 14.124236 -2.6860878 6.9193215 -15.312421 7.6875005 -0.7420889 10.628873 11.689972	N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine is an N-acyl-O-(3-sn-phosphatidyl)-L-serine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-octadecanoyl-sn-glycero-3-phospho-L-serine It derives from a 1-stearoyl-sn-glycero-3-phosphoserine. It is a conjugate acid of a N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine(2-).
16019984	-0.48074698 2.3742828 -1.9405068 -2.2192411 -1.7327899 -4.190709 -0.74280614 1.5928621 -2.5874453 1.0877846 2.2563977 -4.605789 0.53421193 0.9756945 -1.1806505 -1.6642805 -0.3249067 -0.5149317 -6.2033763 2.1580815 -3.377575 -2.9882925 -1.4232495 -2.3657095 -2.6881294 0.1703783 1.0062561 2.6905613 -1.655206 -2.5999653 0.1904601 -1.7296846 -0.09344669 2.5818114 3.560078 3.0142827 -0.33726358 1.2428662 -0.1135066 3.0748005 -0.48949653 -0.7497026 -1.2329948 -0.66912866 -3.6526444 0.62390083 0.24828282 0.34789115 -1.5211157 2.3683536 2.9493968 0.998625 0.21767054 1.0870183 1.199596 0.47182214 -0.14423987 0.19245741 -0.3816869 -1.7627245 -0.6327965 -2.903634 2.6108212 4.0875764 -2.7584305 2.7817128 2.9212248 2.4261222 0.6071069 -0.7081485 1.3477348 2.8534887 -2.7796006 -0.40196437 -1.7103556 -0.34685677 -2.0311356 1.6252309 0.7322174 4.1550226 -3.368823 -0.6931743 -0.08715871 2.8209589 1.3909616 -2.7309816 -0.7376809 0.81175125 3.3663378 -0.2556505 -0.89667004 -0.1076816 -0.24439988 1.366416 -0.96794534 1.903444 0.1202092 -0.19671507 -2.103494 0.6150902 1.8714339 0.28958976 -1.5866426 -1.8827835 -0.86100173 -0.8992364 -1.60301 1.0069942 -0.6151641 -0.10531187 -1.9489957 -2.1472528 -3.19444 -0.121115305 -0.099469185 -0.30417106 0.71368784 2.739066 1.4032807 3.0024612 0.81984985 0.5465972 -2.0861628 -0.23873883 0.25493795 -2.81995 4.2095833 3.9088252 -1.2869207 -1.3937657 4.4162636 0.19275591 -2.0823116 1.4578738 2.0648253 -1.0321727 -0.72444993 -0.031853557 4.889431 -0.420139 -0.38563064 -0.05397454 -0.26861507 2.400439 3.8425329 -4.7107706 -1.6802427 2.2924922 -1.6441987 -0.61422646 0.3954122 -1.3319781 -3.8188057 1.7195162 1.2090296 0.23910224 2.247557 2.0597801 1.8793792 -0.641929 -2.4801385 1.8748685 0.19773827 -2.6519291 0.7717803 -2.0455325 3.9216871 1.9562752 -0.8840885 -0.75210136 -1.2667186 3.4928966 0.74531657 0.2165533 -1.3173846 -0.8602468 5.267699 2.2118115 -3.4866676 -5.3740306 2.0354683 -0.92742664 -3.3566988 -0.047755245 2.8273575 1.7645552 -1.9969395 -0.3014266 2.4256525 2.0398633 2.8609078 3.628576 1.783357 -2.6271422 -0.25702643 0.57603526 1.4523306 0.9966966 1.0852332 -0.5263022 -2.1482396 -0.39530757 0.59953195 1.2922355 0.63921875 0.0053533465 1.6061851 -0.05869402 3.2962985 0.83372444 0.8063919 0.22493495 0.22418839 -0.5749066 0.55777705 -0.025541924 -0.819821 -0.53955674 2.1214523 -0.501577 -1.7458076 1.552826 -2.031215 1.8423935 -4.228857 1.0773063 -2.74112 0.89855486 -2.830769 3.2100914 0.17043719 2.5397282 -1.4281213 -1.3129025 2.2004588 -0.10223493 1.2152355 -1.1760387 -1.2060552 -1.8485203 -1.3652371 0.6663963 1.0725482 -0.5299225 0.7869964 -0.6564088 -1.8875549 -0.76008165 -2.2038004 0.7851973 2.0927103 1.1075699 -0.3290202 1.8209841 -0.99024224 -0.6641179 2.330825 -1.56187 0.7899055 1.5301816 0.19185315 -2.2728186 -0.46624905 -1.0729889 0.573296 1.1816766 3.3270032 0.71582973 2.1897779 -0.83581966 -1.0737437 -1.2449524 -0.13318354 1.1653616 2.2338681 0.31458923 0.4387592 0.8107923 0.26683858 -1.4643636 -4.129802 0.3270094 -0.4425636 2.0530019 3.5200338 -0.6202545 -0.29808086 0.71079636 2.0634081 0.9467128 3.5461748 -0.57355624 2.0191646 -2.4846034 -1.7514937 -2.3655841 -0.3928749 0.63986975 1.4837158 0.9026784	(4R)-5-oxo-L-leucine is a L-leucine derivative that is L-leucine substituted by an oxo group at position 5. It is a non-proteinogenic L-alpha-amino acid and a L-leucine derivative.
442261	-2.2234554 4.324797 -3.1273136 -0.024823338 -0.53592765 -8.223377 -7.418402 -0.808617 -0.30837893 1.2103499 7.9292502 -7.1768136 -0.73334503 13.588829 5.657732 -0.31145105 5.7007647 1.6592667 -11.504367 7.2094526 -0.8176198 -4.854048 -2.389009 -3.7279692 -2.2995026 -0.75682604 -2.5207057 11.388937 0.5417526 -1.8517729 4.0383973 -3.0253117 5.5546947 4.8925357 2.5706596 3.0913486 1.2834036 2.6911438 -0.85488135 -5.2753773 -2.507674 4.6106386 1.0705476 -5.4167185 3.7445362 -9.024034 7.9137864 -7.9229813 1.9456772 3.409431 6.770067 -3.3989902 5.6988 4.0869436 -0.77642703 3.3837574 -6.012586 -2.9131064 -5.2063856 -1.2840309 -0.85095376 -1.9688295 -5.8892984 6.24832 0.029901274 -3.2365282 2.3443468 2.8757648 0.23087204 2.9368474 0.9932294 -0.8207849 0.28954798 1.0518436 0.67938226 -2.7623591 -8.803367 12.955494 8.030742 6.4876614 -0.26281944 -4.0863385 1.3784914 0.7717885 0.47546965 -3.384627 -1.2415171 -8.153623 12.089754 -3.6897957 -2.403185 -4.7953186 -0.32341945 -0.5601143 -0.40050232 2.7347074 0.8743811 1.537935 -2.0303044 -1.618509 0.06588608 -10.036685 -7.9433217 -4.4154935 5.198766 5.085586 -0.27626687 -7.230377 3.1075473 1.6233171 -2.808315 -2.4534245 -4.17775 -1.5564958 9.140779 -4.5917864 0.15172827 -0.5515956 3.9137447 5.3412833 4.2184014 0.85306364 -2.8846781 0.17086618 9.711946 -10.990002 7.5901575 5.055992 -5.027506 3.6528685 2.3862758 1.9017296 -9.458041 2.7384996 11.79496 6.452412 0.7250369 -1.9814453 1.3090477 8.920319 -2.7733917 -0.9574243 -1.3453997 4.7833166 7.5036235 -6.0702252 -1.6960168 -0.36653364 -7.4063253 1.0158849 6.181768 -3.2397506 -14.023951 3.4854462 -1.6767316 1.5014414 6.239408 -1.8461161 0.9477978 -8.7291975 -5.9992347 1.1075504 -2.1704197 -3.300098 6.9117374 -2.6770456 10.650931 6.882033 -3.779257 -6.191832 0.10595362 2.295202 5.971531 -1.9626173 0.64755017 -2.4033868 2.9617617 3.5870833 -4.2211933 3.6618142 3.1317904 0.27462244 -8.397222 -3.942196 3.826218 -1.672786 -5.6881995 2.5883193 1.3185678 1.6102605 2.0530338 -3.1941788 1.3269019 0.1348741 -5.0186343 -1.2360678 5.461523 -3.5788565 0.44308966 0.9905596 3.516677 -6.7344685 2.8181992 5.0995626 2.6423314 0.474834 -1.9765389 -2.083059 3.8551428 2.3393698 -0.7790175 4.427811 1.173895 -4.033846 4.4809523 3.0092497 0.6608893 2.5038128 -2.797809 -1.5934744 6.2241898 -9.365621 -5.813091 -1.6882746 -5.170193 -3.885984 6.044013 -2.6827443 1.9883255 -3.2155643 5.085492 7.0570345 4.687359 -1.5120325 -1.1338527 0.7000992 -3.6478627 1.4064175 -1.9041207 -3.9833958 -1.0656406 -8.643127 -7.698965 -0.22471666 1.09016 -2.6391728 4.414895 0.07463813 -4.459248 -1.3812705 1.4134007 7.7397604 5.8706846 1.0123429 -3.935282 -0.2452747 4.1373706 -6.429666 -0.5683398 -5.6950088 -3.263147 -5.851206 -4.8174863 3.3689816 -7.784168 -0.7230886 -3.292486 1.3754421 0.72401804 5.426795 2.9072666 -5.2430367 2.354826 8.732861 10.113513 -3.9057949 4.4722943 5.433081 0.27829665 -1.4668252 -14.320144 -5.852786 -8.388799 9.777696 6.1819286 -5.5598536 2.5609426 -1.5071526 8.541871 0.082386464 0.3784984 1.2316997 9.581616 -2.4709291 2.9193265 -6.194775 0.60523903 -3.389009 1.4627959 8.42687	Betagarin is an extended flavonoid that is 6,7-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 2' respectively. It is a dimethoxyflavanone, an extended flavonoid and an organic heterotricyclic compound.
91826549	0.98393303 2.2878828 -1.2131503 0.79268354 1.1225498 -3.416684 -3.995608 0.47347862 -1.5792469 3.4470282 1.1719413 -3.4987335 -1.04374 2.6331973 -1.6963998 0.726763 2.9026823 0.6157569 -4.4569364 3.4330275 -2.8723395 -1.687358 -4.611385 -4.2901373 -1.3108994 2.3123639 0.48130792 5.5166283 -1.574583 -2.9683352 0.27582598 -2.0758207 -0.06953959 4.6700325 4.5583262 -0.50156784 -2.1048992 2.8498833 -2.0695412 0.74766076 -1.5816753 -0.8483004 2.5294604 2.4250844 -3.3877325 -1.745809 0.52887183 0.18403736 0.7526832 2.560961 2.1087105 -1.9569967 2.6778207 0.56736237 0.20845243 -1.4893932 0.80821353 -0.46006763 -2.049159 -2.2564666 -0.18583095 -2.0745502 0.54755217 6.5202837 -1.1709107 -1.539417 0.4342968 2.5675318 -1.3995113 0.37566137 -1.3846283 1.2689204 -2.18623 -0.5335893 1.0207571 -1.7914184 -2.2277913 4.3492804 2.0962527 2.431824 -3.0232506 -0.8219896 0.49850482 5.5572696 0.4560386 -2.7773328 1.9101747 -0.40492392 6.4035006 -4.3828306 -0.5730715 2.5532355 -0.36735716 1.425546 -3.939174 1.762219 -2.1946514 -0.57296556 0.75641894 0.24947518 -0.23601048 -0.2108376 -2.923546 1.0884005 3.232381 0.3815719 0.56212294 -1.4416152 -3.1291523 5.646841 -1.6372348 -1.4651129 -2.4569898 -1.121098 3.8698318 -4.1648197 0.92382324 2.0448139 4.0835285 2.801812 0.4330488 1.0944405 -3.876093 0.4008477 3.0178182 -4.9878354 7.475984 2.125333 -0.54433066 3.5972865 4.833592 -0.43206888 -3.7595174 5.225994 5.225132 0.14138542 2.6475399 2.8921068 3.274445 4.597419 -0.25931388 -0.5283326 0.73553586 2.84705 4.650569 -0.01896885 -3.4428015 6.9340143 -3.4274943 0.8985853 1.9897045 1.3242158 -3.4094982 -0.66301763 -2.083561 -0.7649764 4.605558 2.32604 4.3020325 -2.973514 -7.0067735 -0.009424873 -6.403927 -2.2028291 -0.5440108 -3.419368 6.9965267 4.437509 -4.1477413 -0.99425673 -1.1692262 1.2643727 3.2468147 0.19122846 0.2781377 -1.7285665 2.8004751 5.5752234 -3.1317663 0.07718009 0.9801182 1.1257099 -2.2333484 -1.72367 3.7023604 -1.3961072 -0.12936403 -0.7441734 1.3813479 1.9632478 4.15873 2.125106 0.06240332 -0.7812095 -1.7816116 3.438314 -0.38573083 1.1103661 1.8870715 1.6342074 0.9169414 -4.0504756 0.89814734 2.3545442 1.6573577 1.5571373 1.4116683 -2.104546 -0.41866034 0.68008024 1.4566964 -0.19551565 2.0154321 -0.5626074 1.632762 2.5940063 -0.71803945 -3.364118 -2.9719944 -1.4877323 1.9013089 -2.7374158 -0.85567075 0.6132541 -6.976931 -2.7214172 -2.9546885 -2.2116005 -2.0312552 0.5825874 1.2978392 -0.23015925 -0.24756663 -0.00794591 0.34561184 2.4795227 4.361781 0.6504688 -0.32702088 -0.8958609 -0.6164559 -3.0069764 -0.88509846 0.70637596 0.35590184 -2.0979035 2.0887134 -0.25788066 -2.3763337 -1.1742349 5.9059963 2.050366 -0.8238006 0.011458274 -0.24509887 0.43767947 3.3534913 -6.3867555 -1.3449888 -1.0698135 0.045939058 -1.5409272 -4.7528896 -2.2407618 -1.2934496 -1.1338376 2.1019158 -0.39387155 4.67881 2.0544736 -1.1403227 -1.9019792 0.9476494 1.9142882 4.6181293 -0.12829728 -0.14899848 -3.4088824 -2.1440504 -3.80337 -3.0118868 -2.643451 -1.2771972 0.6242739 2.7497911 -2.3920627 -1.3240991 0.7784447 2.7064826 0.5836028 1.5995247 -1.3176326 6.356396 -1.1474602 1.2067919 -5.504098 1.845946 -0.76004714 -0.14147192 2.8141422	3-[(2-aminoethyl)thio]-6-ethyl-1-azabicyclo[3.2.0]heptan-7-one is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-aminoethyl)thio and ethyl groups respectively. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a primary amino compound.
135903076	2.9019103 5.268379 -1.8951825 -5.9867897 -0.31814575 -14.908085 -12.679024 13.90552 -7.5620375 13.765673 24.423187 -20.10828 0.39462882 15.417251 12.165561 -16.746418 5.937451 3.3859427 -23.605572 6.122623 -17.13613 -9.380336 -2.828472 -15.85911 -2.6061785 0.6212595 2.6015484 17.538425 -17.995852 -13.086451 -7.199836 -5.0452995 0.30211356 15.547859 4.490484 13.477162 0.6009724 13.267883 -3.6206753 2.3913248 -4.0710607 -6.4892087 7.3835206 -4.789002 -9.401612 4.3291373 17.6987 -8.664246 -6.6274385 8.445833 14.381334 3.9971445 14.427228 13.655511 -4.0186915 5.24494 -9.311922 -4.277957 -6.4334207 -6.6070576 8.429035 -7.029845 -3.5854187 4.3443832 -3.979492 0.8298664 6.1814647 2.5210881 1.5800624 0.5580125 9.38708 -8.162948 -6.6191316 2.8024619 -5.4386535 -8.807572 -10.773559 17.885601 21.19546 16.13922 4.95834 -7.9935837 -3.3512447 10.9058695 0.30036792 -3.0103774 -6.361383 5.0279408 20.131277 -4.1961703 1.3564333 -3.729513 -2.7413862 0.6070821 -0.015584961 7.1262183 12.478977 -2.5930274 -6.9960284 11.067916 -8.595694 -3.0405567 -13.175598 4.4699516 -4.0356154 5.996697 -3.2181368 -6.863559 9.266287 9.820434 -23.969181 2.367524 -9.013675 -11.967734 6.105579 2.0941734 -1.111768 0.8176594 -0.65928596 27.571615 17.531925 -2.8892677 -8.5935135 -9.373018 13.15225 -18.054338 17.679174 9.205651 1.6528714 13.663224 12.758189 -10.570814 -9.664395 3.622502 11.168849 1.7725061 8.30302 -5.4851384 14.113925 12.436246 -14.979516 -1.1661279 4.644994 5.936541 25.94314 -15.11216 -13.890055 14.635343 -8.746706 -2.256754 13.279802 -15.817477 -14.574081 -1.3512652 -2.7634547 -1.4771172 4.491016 5.3738275 11.132194 -3.5456316 -4.0738134 4.2228136 -14.886816 -2.8184547 13.30453 -4.426875 16.036314 11.535845 -11.4220085 -2.2338896 11.709042 10.503419 7.2370806 -1.6381004 2.494886 0.030792862 20.990995 12.305856 -11.786949 -2.4083378 10.130764 7.8108597 -14.586605 -4.171806 6.1377697 6.9103546 -13.157094 10.775992 1.9661287 4.351785 16.396597 13.620639 2.7988718 1.622543 -5.7274013 -3.6220064 9.697717 0.20992255 1.3432407 -0.26502734 -3.7468684 -20.370178 9.303852 12.177341 -1.871912 3.225993 0.40836957 -6.7657604 11.813085 8.3840685 -9.204267 13.48139 3.2109964 0.39912534 12.271308 -3.37575 -2.306775 -1.6974692 -3.1797438 -3.4519303 0.34513193 -8.996702 -17.96391 -1.319553 -14.673033 -6.8501863 9.259115 -2.6103716 8.343895 -0.99951166 4.8064036 21.53236 3.743822 -3.2812774 -0.28231022 -1.3794011 5.8171077 1.5189481 -3.7454789 -8.5199585 3.2084036 -12.014149 -9.148056 -0.6254177 -2.436479 4.0570536 18.20876 -1.0584744 -13.113269 6.0724454 7.033624 16.967302 13.113401 0.041238233 -13.119943 -6.030465 8.386088 -7.185361 -3.2395868 -17.050299 8.743585 -10.10261 -4.923491 6.0052466 -7.8348866 -2.6514046 3.143092 3.7005122 8.724519 9.023742 3.9270835 -8.303307 4.8358345 25.297829 20.082752 -0.63861567 3.5136948 8.738577 7.509473 -7.3152246 -20.754925 -7.713632 -12.641955 9.977514 23.319864 -6.62196 6.5061345 -2.3781834 20.631916 10.128327 20.363287 1.619257 19.714506 -6.6305885 5.2149405 -11.558599 0.12982133 6.7128296 13.937402 7.046509	DY-682 is an organic trisodium salt having 2-(3-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It is an organic sodium salt and a DY-682(2-).
192763	0.26645982 0.0636194 -0.5069163 -0.79218215 -3.0422008 -2.2118988 0.60093534 1.2402467 -0.771257 2.2469442 1.5547565 -1.7168055 0.6379753 1.0741116 -0.31561926 -0.9009373 3.6647801 -0.3808358 -4.7301135 1.2607305 -2.1885598 -2.996545 0.1855171 -3.3162262 -2.4563687 -0.43200096 1.1675198 3.4071677 -1.7522088 -1.6486009 -0.11294824 0.06125576 1.9068096 4.000555 1.8741202 2.4186683 1.049289 0.8515794 -0.5473914 2.9898849 -0.82008445 0.73632634 0.27843827 -1.6047821 -2.261692 0.76024055 1.7126455 0.04375682 -1.0489805 1.988769 1.6996958 0.7864753 1.3351762 0.5870854 1.2494074 3.3406792 0.5658978 0.03468916 0.14970171 -2.14812 1.4467859 -3.3494864 2.696478 3.978101 -1.785396 -0.015304595 2.508345 1.4005114 0.132088 0.6516764 0.36577773 2.9186215 -3.0742784 0.85277694 -0.09894032 -0.0802496 -1.731772 0.2874037 0.9678832 1.5819408 -1.6404823 0.0022675954 0.5577494 2.4337375 1.2907842 -2.290589 0.3607624 1.2793612 2.265676 0.3664182 -0.9670125 -1.3024632 0.22829756 2.2488558 -0.10870583 2.5422473 1.100607 1.4265101 -0.5366801 0.71773434 1.3870894 0.52283704 0.4337772 -1.0153576 -0.22895038 -0.8608385 -2.7357752 2.4397626 0.8436913 1.7616605 -1.8847948 -2.5617526 -2.9465315 -1.8372979 -0.6464269 -0.37154627 0.5504043 1.237293 0.7842718 2.0929823 -0.4778601 0.09568398 -1.0917729 -0.7920366 -1.0284587 -1.684606 2.7922368 2.988615 -0.9089325 2.0280147 1.8206528 -0.08732018 -2.4101002 0.8583242 1.8186009 -0.13654405 -0.7701852 1.7014457 4.35529 -0.10535228 -2.722108 -0.900565 0.7170403 2.1020794 4.3006206 -5.1574736 -2.3132417 2.2162907 -2.035035 1.1171981 0.22774325 -2.2470698 -3.561481 2.5244715 0.18007833 1.0910815 0.9908105 1.7470194 2.2052417 -0.9262648 -0.79883224 1.0007794 -1.4468749 -2.0957403 -1.6653743 -0.5859704 4.480062 2.9048526 -1.139017 -1.2137016 0.59125924 3.0050662 0.9369405 0.5316265 0.3210848 -1.657192 4.7352486 3.6667142 -2.5480402 -1.3323573 2.85003 -2.659549 -2.5562317 0.64038414 1.6854159 0.48960263 -0.94343245 0.035826802 1.0968335 0.8237449 2.2009969 1.4481686 1.9846785 -1.9370579 1.5848128 2.31638 0.8433577 -1.0928122 0.4899504 -0.3419753 -1.7425618 -0.3711618 1.0341903 0.45059952 -1.7551035 0.32941312 0.3635394 -0.525533 2.0921454 0.37011957 2.481973 1.0680399 -0.7581337 0.83837646 1.5242094 1.379083 -1.9446579 0.7539913 2.702722 1.0115517 0.39747205 -0.22113793 -1.4792289 1.2016351 -4.0803905 -0.91261554 -1.7323492 1.7201903 -0.4618175 1.0664233 0.789361 2.8419933 -1.197107 0.026197731 0.19358486 0.4147859 1.1629922 -0.21640545 -0.45610923 -2.1184661 0.22952217 1.5680872 0.7025551 -0.46755657 0.6279015 -0.056346312 -0.54668146 -0.6184591 -1.9003881 0.01029975 2.0285413 3.1124074 0.23672462 1.910836 -1.6861722 0.113855004 0.7631814 -1.819532 0.5006663 1.3811724 -0.69162023 0.16762568 -0.754419 -0.9724758 0.22474393 -0.34877673 2.7500541 0.033075213 2.110769 -0.6863905 -0.47961098 -0.46103933 0.69469976 1.6784277 2.732727 -0.9228035 -1.8487751 0.38037777 -0.9974117 -0.8115879 -3.4161284 -0.63633096 -2.1812892 0.13944486 2.139632 -1.792057 -0.87348276 -0.32565373 2.3979957 1.2578685 4.2913847 -1.1198621 3.7302537 -2.576503 -1.7262256 -3.9874923 -0.13725476 2.6397827 2.2718806 0.49527553	3-hydroxy-L-valine is a hydroxy-L-valine which carries a hydroxy group at position 3. It has a role as a fungal metabolite. It is a non-proteinogenic L-alpha-amino acid and a hydroxy-L-valine.
15098566	-3.2771974 4.260633 2.3086634 -1.0476278 0.83599484 -12.708437 -2.4151888 -0.7018728 4.037614 2.02643 3.314415 -6.173456 -3.3066328 8.979058 5.6805696 -0.99896884 3.8706245 -3.1516438 -15.923976 7.9309053 -2.9505522 -7.5375185 -2.9617581 -5.6580195 -3.7768273 0.80909795 -0.35789874 6.110615 0.1602788 -2.6764772 1.8554634 -1.0605835 3.4656816 5.219526 7.0820518 1.7018524 -1.8047131 4.916461 1.4449329 -1.3474216 -5.581488 2.6859193 -1.2362373 -2.5594952 0.4967004 -2.5203502 3.059591 0.35699564 0.9760703 10.983594 5.6217747 -1.7597723 5.0930176 1.3135054 5.2197623 1.2517872 -3.9009118 1.6855333 -3.0988684 -1.3738914 -1.0750985 -3.7516465 -1.4708444 3.2964015 -1.8595533 -1.9984245 1.3734199 1.2649 -1.6074233 -1.6865568 1.4386432 2.4826155 -2.9661522 3.3567164 -0.690122 -4.1477003 -9.715278 9.531307 2.4872344 3.7745252 -2.475383 -5.370882 -2.4590607 0.47591054 2.448184 -1.5538697 2.9169915 -0.96626127 7.6651773 -3.1592357 -1.3209707 -3.6377344 0.09217566 0.881019 1.7239612 -1.4132376 4.021357 2.2141418 -1.9497147 -1.6648619 3.4132712 -3.578384 -8.488028 -1.604937 5.8395042 3.5536945 -0.2927431 -2.3583572 2.3998191 1.539839 -4.4707446 1.0140209 0.35757488 -1.8147063 9.87368 -5.7172112 -0.72390264 1.6504608 4.7421346 4.8941846 5.9804335 1.4508452 -6.9470124 -2.0480995 5.6977463 -11.909916 8.009987 5.809201 -7.345218 3.791711 0.48483866 2.1195633 -8.152476 5.598927 12.954277 4.9303236 2.152033 -2.7157323 7.487704 8.172466 -5.609035 -0.30971864 0.78913033 2.8798487 14.004168 -6.4024267 -4.180458 6.0830855 -7.262485 2.7548237 8.246414 -0.2321065 -10.251974 2.7978652 -1.787366 5.369441 9.870317 3.3739312 8.403622 -5.7075176 -8.996029 0.27155986 -4.10311 -1.4718993 6.6351213 -2.1825953 16.265152 5.3691325 -4.625405 -1.840864 3.8012402 4.938716 6.164434 -2.2952933 1.0640957 -0.2863735 6.7299347 5.7603226 -3.9765093 0.4625991 -2.2226925 0.45303673 -7.6296816 -1.4269968 2.9558263 -2.914894 -1.0786618 -2.7236383 0.5395434 0.7666191 4.391321 0.7209753 1.5966644 2.514807 -2.7532957 3.46784 2.3619049 -1.2558174 0.73232603 -0.10704793 2.354392 -3.3747342 4.142239 6.516944 2.4589763 -0.99518216 -2.8863895 0.037362337 2.126758 5.077427 0.114981025 1.4567411 -3.6385925 -2.1307318 -0.021384418 3.5799484 -1.560489 2.513445 2.442791 -4.4532146 1.0308925 -4.8285666 -2.685706 3.3837965 -4.3587656 -5.1871953 -0.66959935 0.22194327 2.0808787 -0.45640808 1.6455996 5.4044266 1.6233646 -0.3771804 -2.7479138 0.4138511 3.321552 0.6340203 -5.5137906 -3.2726104 -1.7091762 -2.7681265 -1.5183635 -0.74642146 4.264438 0.40039662 1.3946204 -3.4346623 -2.0958867 0.4934796 0.97915214 4.2508216 -0.90635556 2.360362 1.5373752 3.1898205 0.13188732 -8.550207 -2.8520713 -0.65399456 -4.4629784 -4.5283375 -1.0387944 2.1344392 -2.3089128 -2.3593736 1.6456141 2.2563279 3.1935687 1.7967662 1.3811674 -1.2692142 0.3191319 4.4616632 10.726186 4.8161774 1.780541 -0.44157296 4.200287 1.9091563 -3.1413734 -4.973832 -2.8174145 2.573402 6.872207 -5.2016125 0.30793995 -2.3791645 8.021748 1.6189039 1.779906 -1.0739858 10.855521 -1.9434973 3.0802712 -7.254275 -0.39739197 -3.073601 4.5639114 4.101125	4-hydroxy-2-methoxyphenyl 1-O-beta-D-glucopyranoside is a monosaccharide derivative that consists of 2-methoxybenzene-1,4-diol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a beta-D-glucoside, an aromatic ether, a monosaccharide derivative and a member of phenols.
53239765	5.990723 8.288796 1.39364 -4.0475025 -6.350197 -13.453118 -3.407361 -2.181745 10.523487 12.032913 10.833162 -11.851941 -9.278886 18.603975 7.9368463 -0.32834637 20.454214 -8.10524 -22.382607 10.739608 -6.856551 -24.026878 -14.28356 -0.15137349 -15.314698 6.6498137 0.09264761 20.595272 0.35186595 -11.859892 3.8110454 2.8127615 -0.85423344 12.369691 22.558859 -0.5011871 -4.3147607 10.641214 -6.0182447 0.057807297 -14.271441 7.5789595 18.66511 -5.098115 -5.161026 -0.9071841 0.06881592 2.4970422 -3.1507952 15.150337 9.815958 -10.694998 10.393345 0.20091741 9.719509 14.7829 -3.8005295 16.50345 -3.3506641 -2.0558007 12.718632 -12.865562 -3.6575978 21.085403 -9.688537 -6.0643373 4.977009 7.298045 1.5696859 -9.697366 -8.782576 3.4099433 -15.733846 -0.42193845 7.348658 -8.868523 -7.4357853 19.725782 4.5151114 7.820551 -7.4247384 -5.59266 -4.0887136 11.379639 5.564163 -7.0221195 7.4538884 -5.8902087 16.618753 -5.1183014 6.266905 -2.779224 -6.7165504 4.639457 -0.691844 5.004934 3.8683069 8.617863 -8.26798 -6.916087 6.174945 -15.032897 -13.220792 3.1160004 12.398517 11.125911 -9.63459 -12.615836 -4.0152397 13.204327 -15.140038 11.286964 6.675883 -3.5093281 16.549997 -12.414715 -1.6203818 -0.70622873 12.159057 15.925045 8.901787 7.5259247 -9.933804 -5.1002126 14.648296 -24.258087 18.08143 6.88198 -11.508661 13.454309 -0.2045664 3.0820963 -17.0042 8.941165 22.616419 9.826524 7.14544 1.416652 21.574776 16.594358 -12.625842 0.81896764 4.1982064 6.6098475 13.169385 -14.505458 -14.470814 12.745144 -11.290791 0.31004593 -2.4403327 -1.1266611 -13.067219 5.3137774 7.448462 1.8568249 15.148581 10.413905 19.550093 -9.234757 -13.81179 4.4485745 -9.733795 -4.246146 -13.571476 0.70595497 27.464275 6.847767 -14.115551 -5.962167 8.285236 14.751142 2.9825957 0.43515813 -5.5558996 -3.7813056 2.7181203 13.570611 -4.980501 2.360187 -12.823617 5.8737006 -16.618923 -0.93565637 8.1914625 -1.6339488 -7.3150616 -1.2842655 3.3475454 0.44040865 14.019842 9.504296 6.323119 -4.884525 7.8102055 3.798062 11.667251 -2.0044818 2.822691 4.7152243 5.272262 3.5663986 9.848036 18.518772 5.945811 5.177615 8.202013 0.59936374 4.932272 11.890377 1.81848 -1.7562169 -14.111531 -12.441885 2.329555 4.982915 -0.9290062 -1.9383112 4.711209 1.1785903 6.3328233 -9.177189 -7.1863227 4.2967715 -0.48869342 -18.372883 -8.4719515 5.975833 5.6127086 10.846747 -0.83908284 3.0552697 5.7437463 -3.9313295 0.5693859 4.1538863 10.251931 -0.8105018 -10.823651 -17.015368 -9.447883 0.72896516 -8.975474 3.0780618 -3.9005132 -1.7931683 -1.6028019 5.5766344 -6.6278934 -9.363322 2.679197 3.189811 -9.087437 4.3619733 5.2417903 16.508507 6.372642 -13.00555 1.0160359 3.088507 -15.76332 0.28324103 -6.2345047 0.3041872 -3.8177116 -8.463737 8.501866 0.70868105 10.8809805 -5.9086313 2.0766194 -1.4425558 -4.72528 15.436051 15.367705 6.984483 -3.811778 0.91516066 -0.057204187 -4.2413545 -13.406275 -6.278114 1.2212989 0.04343613 3.4049554 -11.55857 -18.450073 -1.2440875 18.678888 8.776173 9.794424 -6.6100454 26.67457 6.140361 -6.430562 -24.749466 1.1814864 -7.4592266 8.94189 9.824103	Soyasapogenol A 3-O-beta-glucuronide is a triterpenoid saponin that is the 3-O-beta-glucuronide of soyasapogenol A. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from a soyasapogenol A. It is a conjugate acid of a soyasapogenol A 3-O-beta-glucuronate.
25201749	2.7485738 17.206749 1.8572662 -1.8326088 4.3084764 -25.87296 -0.6460155 10.332396 9.501785 5.7290783 6.0992236 -14.556605 -6.604627 10.669381 1.5974135 -5.6108828 4.7549305 0.05664663 -32.72265 14.312175 -13.612435 -16.710894 -12.248952 -13.290921 -12.568279 4.9278507 -0.36195898 14.169887 -5.7998548 -11.378253 0.92143416 -3.5383337 3.1715724 13.254291 22.244032 4.6119804 -3.6424756 18.035591 -2.2603228 1.7766706 -11.459927 2.2314527 -3.0174713 -4.6523314 -15.562407 -0.43811142 0.4295725 6.510658 -0.1870896 17.00344 16.566462 -1.1747538 10.669795 7.4332075 15.670099 -7.6667895 -2.7863941 0.3652591 -8.413009 -6.7401757 1.5742089 -12.844012 6.2890544 16.880295 -2.9954736 1.8394696 3.0328898 3.8575888 5.405318 -4.9241247 2.6092882 6.1826406 -16.258293 10.44523 -1.3841772 -2.5398502 -17.614779 16.9393 2.3130224 6.7165346 -11.460004 -10.649824 -1.1026078 7.5176945 1.7941602 -3.924133 14.686446 6.860137 17.682144 -10.610163 -0.76165515 0.9683108 5.538361 2.2083135 -4.7665896 -2.6323042 11.438466 -1.7406312 5.6688933 1.4104731 11.582652 6.0809608 -18.695019 -2.7870283 2.6497664 3.857661 3.842597 0.14258133 3.8519502 16.274734 -12.75522 2.1766233 -5.5266523 -2.5254025 17.330515 -6.615632 -3.075837 3.7373414 15.720344 13.384669 17.877121 3.008734 -24.842436 -3.6918397 9.692421 -26.139688 25.348045 16.844877 -6.6504827 16.047825 12.462157 0.09017952 -17.345486 18.956367 30.479046 0.601288 12.501881 2.0776951 23.56804 15.153034 -6.9764605 -2.0920954 2.522172 9.957116 31.795322 -15.885501 -8.230234 26.742516 -18.947706 4.225221 15.466611 3.2799041 -22.616823 2.5320876 -5.3659186 10.116017 24.0037 19.049545 25.812038 -7.8257213 -19.566921 1.8740802 -20.382025 -7.0256386 10.022761 -7.669385 35.118084 12.396826 -14.584238 1.6247549 10.594759 15.96571 10.026507 -4.672337 -3.5656333 -2.434325 24.40822 12.035547 -5.026172 -6.1208887 -6.5975657 1.5129304 -12.646804 -1.3234559 11.121884 -1.6871877 0.6590506 -6.855849 7.431676 0.443172 11.993726 14.760051 2.444329 2.2516093 -3.1832201 9.758639 4.809522 1.1677368 -1.286863 1.6307182 -8.422437 -7.877502 10.457478 15.487233 10.6472645 -0.70449364 0.0135439485 -2.5340362 5.283764 12.034121 2.4212778 -0.8069819 -2.9286647 -3.8238873 -3.9006238 7.429477 -5.5664067 2.8293417 11.966954 -8.579477 -7.3903093 -5.736614 -5.803105 9.967283 -18.347088 -10.000992 -13.373509 -0.3981037 0.039403833 3.6515608 1.682719 8.333841 -1.3556328 -0.46869147 -3.889083 -0.7531622 20.430994 -1.4000565 -12.968092 -5.59945 -0.55998874 -6.686176 -1.5078962 -4.008272 12.065367 0.91030735 2.3939042 -8.563254 -4.6686378 1.7114354 11.049029 5.163067 -2.6838076 5.8661933 4.1737375 8.934812 2.9303908 -21.598343 -9.8312645 1.0048403 -5.1289716 -8.546553 -1.1225963 -3.8535962 6.1586857 -5.2422595 6.2876177 -0.9548039 10.533868 -3.663643 -0.11255197 0.19986197 3.9770565 -2.6892679 18.363623 18.212217 -2.40477 -13.468782 7.5786643 2.5648255 -1.1467403 -9.182657 -5.9300237 0.082547724 13.4871435 -9.37256 -2.3712738 -7.5839157 13.0929365 2.9847083 7.9696426 -6.1996093 21.463972 -5.780556 5.277702 -18.020826 -1.6297839 -1.5270875 7.726524 9.811571	UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine is a UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine(1-).
134160304	-2.426157 13.088506 7.582501 0.6833345 1.9990687 -33.145294 3.05548 -1.1620485 20.764347 5.682533 -2.5138822 -9.125475 -15.736593 13.264675 8.147395 -3.5359237 8.348208 -12.581008 -40.129528 18.131182 -8.630261 -23.788084 -17.200974 -8.264969 -16.510937 5.0273385 2.8731658 8.726801 3.1781394 -9.260887 2.6893327 -1.3958266 5.8930097 14.089866 28.627003 -0.42074978 -7.2893214 15.661708 3.7052107 -0.22362542 -19.744846 5.2372108 -3.1252015 2.6447866 -4.8286495 1.1563444 -0.9810327 9.932671 -1.481353 33.453384 10.861342 -4.352518 15.098249 0.15795617 24.288355 1.3554156 -6.3910584 14.185618 -5.370886 -2.4693737 6.385517 -12.438199 0.41775838 9.041951 -8.6531105 -1.3976754 5.3149137 7.1971893 -2.706728 -13.959923 1.813803 7.8029885 -12.956885 8.304049 2.2357388 -9.429558 -24.978758 19.410084 -3.6067567 3.302001 -12.31529 -12.194247 -7.349108 3.6502907 7.0098715 -1.9575098 15.746626 4.291079 11.202251 -6.755308 -1.3190485 -2.3385298 -0.30145943 3.3375535 -1.1400713 -8.349192 14.323664 5.5325584 0.1766224 -5.813264 14.055154 -0.636745 -21.77149 -0.42437235 15.972917 7.530463 0.84274775 4.024315 3.5975587 5.551134 -10.6907425 9.992088 8.409149 -4.5450697 23.631754 -15.127825 -7.678296 6.797847 17.444862 11.790939 16.090603 4.3163347 -20.125027 -6.3024 7.8504267 -31.64939 23.668694 12.353855 -20.531952 12.889077 -1.0265166 5.988549 -16.660143 22.933546 35.506516 8.010899 10.377333 -4.706232 21.928741 21.299833 -12.899951 1.2978891 7.008255 5.2592897 35.682224 -9.659121 -13.639188 24.596819 -19.950039 4.3445096 16.816828 5.99362 -15.095238 5.2691264 -1.4874682 11.798464 28.708818 15.180838 30.117569 -7.399619 -27.772438 2.7164593 -12.296147 -1.2343558 9.429287 -3.8367674 46.162415 11.084263 -14.202505 -0.25901705 13.068917 17.402851 12.8923 -5.269086 -4.272426 3.3454504 19.083021 17.476831 -4.0011835 -0.2574358 -17.859509 3.5889025 -16.619907 -0.6538021 2.6828158 -6.485903 7.1828523 -14.711508 3.7181408 -3.2480292 10.848898 8.711722 3.34458 10.710785 1.5814799 13.2003355 1.8549722 2.061121 2.9160104 2.7757502 1.7583016 -1.8371648 8.822926 20.046583 9.113421 -2.0060728 -5.5483184 0.28187883 -0.8489984 13.3296795 4.4315133 -3.427554 -13.667286 -6.3386035 -9.205786 13.253401 -3.3895094 1.3280458 8.448095 -12.028689 -4.0251374 -4.16491 0.274181 14.9682455 -5.4502854 -16.709688 -16.088524 2.625058 9.144914 4.96673 1.812703 3.5871527 5.9743648 4.146152 -5.09521 1.2861252 19.783854 -0.37518534 -21.075726 -9.859948 -7.3370223 -5.1784544 -2.7120826 -1.5852034 14.87428 4.4060845 1.6777244 -12.168878 -3.0525146 -3.5329337 4.6568036 5.6017356 -10.652655 9.50447 12.5720415 15.615568 -0.7466507 -24.428616 -12.269651 6.1749525 -12.950829 -8.911739 4.77597 -0.2610929 3.2348647 -7.208094 12.696475 6.2749486 13.295322 -1.4533908 0.8781829 2.5282044 0.8818141 0.1567238 24.604197 24.918661 -0.97313935 -11.2753935 11.524987 9.872606 3.3212945 -6.801364 1.970813 -1.1109506 15.53345 -13.90164 -9.80736 -8.428978 19.02964 6.3694634 4.8881993 -8.680718 28.487938 -1.3146583 7.6986933 -21.51718 -3.080172 -6.6336923 12.492921 6.5478415	Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)-D-Manp is a mannotetraose comprised of a trisaccharide unit of D-mannose residues linked sequentially alpha(1->3) and alpha(1->6), to the residue proximal to that at the reducing end is also linked alpha(1->6) a fourth D-mannose residue.
160666	-0.23942707 10.228051 -0.7977707 -3.1059892 1.7379323 -16.410826 -0.7680819 6.6549044 4.666788 2.944031 4.1696525 -10.246817 -3.769826 5.1804547 1.6306345 -3.3878098 4.205261 -2.4875767 -19.314867 9.614114 -7.37841 -10.279701 -9.981549 -6.3225408 -7.30563 1.1754566 0.7655001 5.632296 -1.9375045 -8.427899 0.7835894 -0.48180228 4.087585 7.497015 10.121039 3.8286023 -0.22849484 7.73107 2.9524784 2.104544 -8.229845 4.4243546 -2.658446 -1.2263793 -9.624555 1.0109675 2.3269985 1.5589784 -1.7282134 8.0112295 8.667353 0.021540314 4.9282427 5.937977 9.577012 -1.0049435 -1.0008031 0.4691347 -4.4501553 -5.228387 3.055997 -6.4939013 6.11223 6.9551287 -7.6049333 3.2669141 4.160117 3.7163858 1.2959588 0.8686702 2.614326 4.8500533 -10.061225 2.8900971 -2.184156 -0.6838384 -9.486511 5.7896013 1.6099976 6.099953 -5.7381186 -7.297469 -2.3485937 5.624701 2.3316891 -3.3562884 5.033646 4.5343676 6.7282505 -3.4521592 -2.9519358 -1.6656717 1.1676854 2.930667 -2.9390566 -0.47204965 6.3713646 -2.4122562 -1.8455262 -1.4145758 4.9700713 1.7161438 -10.790884 -3.209943 2.9794605 -2.2161217 0.93633235 0.51725024 1.1075839 6.96212 -6.452912 -1.5385365 -2.9638348 -0.705971 8.187103 -4.842363 -0.16284817 3.3402932 7.5098486 7.405864 7.1352286 -1.1561596 -12.975384 -1.3003578 5.6078076 -9.514962 15.957095 10.305347 -5.0357237 6.858159 5.8275604 3.6153955 -10.314781 11.907845 16.845303 1.1704108 3.7683258 -1.3327878 15.506858 7.725411 -0.059868075 -2.5974936 2.524139 6.629049 16.048243 -9.679508 -5.2949915 13.12984 -10.534927 2.3786035 9.578898 -0.30750933 -12.8764925 0.9599071 -1.7702181 4.5827584 14.225098 8.314541 11.876152 -5.451188 -11.484106 -0.76506275 -10.047555 -3.8928876 2.6893027 -9.3382015 22.851992 5.6301007 -7.1237383 -2.2501047 2.5000086 4.144909 10.077999 -2.3905823 0.3542766 -1.244342 11.828658 6.645936 -0.76182365 -1.8488168 0.050131798 -2.752034 -6.2792206 -0.6474457 7.6899877 0.15443109 -0.81064093 -3.4723592 2.146503 -0.57816637 11.156084 4.1418324 3.6383495 -1.4094121 -3.345501 5.021999 2.6876638 -1.2318835 -0.65472305 -1.9695214 -4.973985 -4.864418 4.6037617 8.705181 1.7216688 1.0597334 3.3523471 -1.4421895 6.214155 7.6319304 3.4149482 2.0606227 -1.994747 1.3901267 1.9466178 5.7841406 -3.7353806 2.2699368 5.8605237 -2.211894 -2.8290527 -4.7378716 -5.588126 5.564241 -7.682036 -4.96128 -4.973707 0.36416966 -0.9036212 -0.2347512 0.39504036 4.896526 -3.7109563 0.82505757 -1.9987433 1.9523784 8.771097 -0.67967546 -4.822911 -2.5694456 1.2092195 -2.812151 -4.5331254 -0.10302436 5.8628345 -3.5578296 0.50029784 -3.9602134 -3.3091393 -1.70493 8.256251 4.9929824 -0.50701785 3.1016386 -0.2736919 5.7736125 3.2610905 -11.607064 -2.5294607 -1.2320207 -2.2748504 -6.202699 -0.1508473 1.1804651 0.9036455 -2.1211774 5.4937506 2.7377644 3.5557773 -2.1638827 -0.25971413 4.0854044 6.587004 0.63856167 12.328962 4.290354 -0.6774949 -6.3822045 -1.5592277 2.1078813 -0.72093976 -3.9414482 -0.43344954 0.82333386 6.0084443 -7.382899 0.19320863 -3.971194 5.0819235 -2.98972 7.6092634 -5.90915 9.664364 -4.9774203 0.79128677 -9.465249 -2.0824575 0.49075502 4.9354715 4.6902604	SAICAR is a 1-(phosphoribosyl)imidazolecarboxamide resulting from the formal condesation of the darboxy group of 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid with the amino group of L-aspartic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a succinic acid. It is a conjugate acid of a SAICAR(4-).
92136112	2.9758706 2.4148245 1.1114008 -5.2149515 0.8054395 -2.6712735 -2.9465995 2.900075 -4.8421946 3.4420702 6.023056 -4.717724 2.0706682 -1.4723465 -0.7578169 -2.0189505 1.8025081 2.1138103 -5.8810267 1.5285728 -3.749808 -3.295613 -0.9236389 -7.618937 -2.54776 3.531385 2.1974533 7.6431346 -3.3932655 -4.1221967 0.9847677 -2.1629639 -0.8262588 4.5359316 6.2737584 3.4578485 -1.6858662 7.265096 -0.44117883 3.8885725 -1.7251058 -4.023286 1.014099 -0.43167818 -4.7369533 0.14145212 -0.279652 0.757238 -1.5839028 4.1220965 5.053907 2.2360346 3.351099 2.8133504 2.1069002 -2.9031255 0.5977309 1.7743762 0.07720494 -2.2102284 0.71316004 -5.2233872 1.2354052 7.517169 2.1786077 1.6168814 0.36227 -0.6151008 2.8917015 -2.6751382 0.15002567 -0.696069 -4.3872476 2.3203292 -1.5167582 -0.47348124 -2.3468206 5.1895394 2.425994 1.8663186 -5.615978 -1.6643469 -0.32819194 6.201975 2.4566588 -2.339634 0.66364443 -0.12357607 8.675976 -4.1481714 1.8246785 2.9191504 2.463158 1.1736832 -0.75553674 0.0733408 0.19426057 -1.0082252 1.5402825 3.6228178 3.5410292 0.98222494 -4.8466344 -0.3527493 -2.617825 3.3436096 -0.9229612 -0.97879 0.542259 6.6385455 -4.353917 2.4620833 -4.286942 -1.4111207 1.6511444 -1.9812737 -1.4375256 4.096375 3.98914 6.396184 6.2383184 0.9908956 -1.486845 -0.91600674 4.2724032 -9.424401 6.0062933 6.6174574 -1.2089825 5.4569335 6.4400425 -3.5603464 -5.435291 4.409383 4.6821733 -2.0946164 3.102549 0.70024365 8.399685 1.9232582 -2.7718654 0.5268214 0.5036682 3.1431327 4.944376 -8.974089 -3.9945776 7.791344 -5.064354 0.111092895 -0.15635666 0.20811631 -3.8351812 2.396873 -1.1451255 -0.04932221 3.041112 5.3334584 8.548919 -1.9773264 -7.5843616 1.1501913 -4.3428416 -4.0487733 3.273384 -0.77616423 4.3140793 6.097496 -3.2592225 2.2386274 0.7490466 5.2266226 0.23557985 1.2014706 -1.6962007 -0.20291372 6.553149 3.5349197 -6.5884814 -5.41195 1.1145114 1.2924142 -2.8989136 1.5490639 4.3557167 2.016562 -1.0750523 -0.88980985 1.9638674 4.725161 2.6027756 6.8553953 0.3543915 -1.3156885 0.47353142 2.0686715 2.4003735 2.6531975 3.523268 2.0519931 -1.9258417 -0.73841614 2.4396403 2.7318063 0.8056856 -2.9493384 0.9707296 -0.3303687 0.6725156 0.9456791 -2.6704648 0.1326774 3.488322 -4.8412685 1.7981775 -0.17901361 -3.1172276 -3.7479818 2.4408588 -1.0552613 -0.3144152 4.3196244 -4.424369 2.327571 -8.042637 1.9629313 -3.1634362 -0.4677642 -3.7241683 5.1266165 -1.301012 0.19963135 -1.5690488 -2.7604892 0.33252543 0.88424045 5.0303545 -0.54608995 -2.4529428 -1.3815159 -1.5265864 -1.9891205 1.5480628 -1.4226733 0.334935 2.5399156 1.0150688 -0.43754858 -3.0513127 4.213951 3.8593755 0.11912823 0.06550555 2.2123804 -0.28245723 -0.7910752 5.1352916 -4.010178 -3.3886254 -3.1882703 0.5291048 -2.8831909 -2.3007252 -2.6695795 1.0766318 0.4635793 1.6117952 -2.2670083 5.634415 -1.0267034 -3.1254709 -3.2781994 0.5313195 1.8553264 0.2553548 4.326979 -2.9495616 -1.6629745 3.9881444 -2.7625244 -5.3670344 0.1153869 -1.1631671 -0.3699564 3.7057369 1.7807966 0.05199425 -1.652374 4.176205 3.586394 4.2400026 0.14955124 4.1583805 -0.60235214 1.8276172 -5.3143945 2.4953065 -0.052606873 1.5510148 3.903784	(Z)-N-cyclopropyldodec-2-enamide is an enamide resulting from the formal condensation of the carboxy group of (Z)-dodec-2-enoic acid with the amino group of cyclopropylamine. It is an enamide, a fatty amide and a secondary carboxamide. It derives from a cyclopropylamine.
24796781	0.14766264 1.4284725 0.39252743 -2.8578994 2.6781273 -4.3893857 -1.429801 3.2500327 -2.7349808 2.4391067 4.539551 -5.099569 -0.526441 -1.1283846 1.2341152 -3.616744 -1.508626 0.95332974 -6.0530186 0.9545454 -5.572094 -2.806805 0.09507313 -6.635927 -0.62735474 3.033864 0.85629267 3.5831573 -4.4643946 -2.875707 -0.5146251 -1.9513025 -0.80334437 5.093287 2.72919 4.223238 -2.7098353 7.289268 -1.1013106 2.726949 -1.434114 -4.317737 0.702824 0.7178217 -5.788579 -0.020368129 0.7601336 0.53130513 -0.81643224 5.4480357 2.7286246 3.489031 4.015567 3.6121738 1.3873016 -1.3860186 -0.155294 0.6044131 -0.32950348 -2.5996552 0.98129165 -4.340083 1.7064319 4.4337716 0.7491355 0.31662363 0.24359448 -0.11333841 1.3712045 -0.41811228 0.68286127 -2.2927208 -2.1575215 2.4206204 -1.2491739 -1.3435276 -1.7603827 4.0847015 2.5128305 2.1395252 -2.3599524 -2.0894017 -0.9376585 4.647931 1.1267061 -0.8352261 -0.6636139 1.7188152 6.597134 -2.3907082 1.4486653 2.3514493 0.58000606 0.69794405 0.86759704 -0.20380375 3.3056004 -1.4383065 2.0464303 4.5916953 -0.18671198 2.9531763 -3.9656098 1.3264657 -2.57429 2.3348918 -0.63452667 0.44314766 2.0163844 4.6631556 -6.73912 2.6881275 -2.3997338 -1.9729533 1.095207 -0.5571073 -0.010187531 2.905355 1.5073295 7.334599 6.65236 1.785456 -4.239373 -2.8514547 3.0735996 -5.7095075 4.9932866 3.1164143 0.39676535 4.2625866 5.7829638 -3.30086 -1.8495084 3.9563425 3.1962976 -1.782722 3.609344 -0.23635505 6.414595 1.1704675 -4.1494923 -0.33884552 0.4583079 2.0018039 6.9310336 -6.004659 -4.1482573 6.067267 -3.746865 0.26817313 3.0349715 -1.832777 -0.6871554 0.77539724 -3.0492945 1.2312022 3.9310894 3.2965946 6.866918 -0.6873173 -4.297725 0.2827163 -4.82468 -1.9274756 4.5995135 -0.43009773 3.61202 3.895456 -3.9799628 1.8492615 3.163216 4.5733156 0.53578484 0.5549261 -1.2611443 0.64376503 7.760428 4.692648 -6.2760606 -6.5356874 0.30357486 2.8525841 -2.6415606 1.5185794 3.9372115 3.5873446 0.03361153 0.16051336 3.1578147 3.825037 2.1915045 6.6304903 0.27956194 1.3256812 -0.4894798 -0.5529054 2.385423 3.1529639 1.8206913 0.017657846 -3.6218753 -3.8899808 3.688294 4.1814027 0.28940266 -1.9077065 0.2357131 1.0603845 0.62185556 2.5138946 -3.5808463 -0.082962394 2.0363274 -3.5498261 1.3724015 0.37596875 -2.998724 -1.8013613 1.4540012 -2.146181 -2.7784991 2.3495255 -4.0551143 2.992194 -6.985314 -0.98987025 -2.1470742 1.6781212 -1.631821 3.561667 -1.0457699 2.4666715 -2.8282666 -1.0344402 0.31054366 0.8774724 5.6735654 0.7078815 -3.0477257 0.1170042 -0.069718614 -1.442321 1.1907446 -0.6141037 0.6955843 2.1828697 4.136947 -2.757114 -2.7092266 2.4635315 2.8049757 0.72188514 0.4419865 1.3053484 -1.3317311 -1.8544346 3.1476007 -3.7528791 -2.8202777 -2.3086214 1.4685831 -3.126169 0.27772805 -0.9092761 2.393093 -1.700161 1.0143721 -1.4598931 3.9844947 0.32873175 -1.3678222 -2.702516 0.95417464 3.258303 2.2815235 3.602971 -1.6338708 -2.4324818 5.2773924 -2.316947 -3.7335358 -1.1753508 -1.4374677 0.8345452 7.4428773 -0.25463656 2.656778 -0.5297424 5.187122 2.7850199 6.7093353 -0.8983366 4.42933 -0.5699917 0.7774158 -4.5503516 1.7170372 0.022497505 3.7718284 2.747122	Nonylsulfamic acid is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a nonyl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a nonylsulfamate.
442789	0.43249136 8.794599 3.3384068 -4.10546 -0.930343 -13.903542 -3.9090815 1.2278855 4.8578467 5.1764607 4.408013 -5.4522967 -3.876676 10.352577 4.8330746 -1.1701511 7.8785076 -4.4148855 -19.699558 8.583401 -5.56147 -11.364315 -9.103662 -6.7986417 -8.348217 0.30750588 -0.019658597 9.196965 -0.97735083 -4.583317 1.8447423 -1.551051 2.8296974 5.7475343 12.272111 0.43952173 -2.6216621 9.935062 -0.91765773 -1.1485825 -8.736166 1.7940905 2.1840754 -1.8984483 -1.1704808 -2.166905 2.3925872 1.1213113 -2.5695562 13.676713 7.5940394 -3.4938853 7.0169206 2.3801732 7.553602 3.5237088 -5.8699703 6.1138544 -4.2157016 -0.3099483 2.0177908 -5.7583323 -2.9964335 9.815637 -2.123122 -0.5925252 1.8310126 1.2759153 0.80438167 -4.8924575 -0.6666262 2.7793343 -5.55084 4.858862 1.1769733 -3.3756464 -12.281989 13.212769 2.38201 5.0232368 -5.187411 -5.3279896 -1.3195266 2.2833347 1.9746697 -2.670862 5.2739162 0.12418173 10.57336 -5.3994174 -0.30756307 -1.5825062 -0.9483502 1.031558 -1.3195537 -2.2810786 5.0309196 1.6936723 -3.0758963 -0.8942338 5.9903193 -2.9944592 -11.526205 -1.3990132 8.209588 4.975151 0.7615408 -3.8580942 2.0025482 5.2703876 -5.377509 1.9193941 0.40352145 -2.652413 12.961924 -7.515655 -2.8329687 1.0751922 8.328596 7.3342113 6.409705 2.6906297 -10.412366 -3.1530924 7.671396 -17.754938 9.283232 7.374084 -7.690409 4.6739464 -0.14678752 0.23272896 -11.059751 8.780005 17.653053 6.1863294 4.180135 -3.964128 11.928415 10.192755 -6.176796 1.1091424 2.5229917 3.3240519 17.320892 -9.334558 -6.727912 10.873718 -11.029398 2.8617465 8.489271 0.83104825 -11.29661 3.5388885 -1.3596747 5.9859138 11.0493 8.4185095 13.825726 -6.3647976 -11.193197 1.3739789 -5.5556197 -3.0356963 5.349627 -1.0077341 22.565157 6.6203218 -7.1325297 -0.91959786 5.640518 7.5723405 6.0416756 -4.6326222 -1.3566962 -0.7789934 10.885062 5.0565066 -5.646536 0.49278072 -4.941744 0.8252715 -11.039082 -0.5971578 5.79366 -2.0739977 -2.0929837 -4.0976706 0.17519513 -1.4066169 8.457651 3.4813602 0.8074022 2.836216 -0.27073896 4.497304 5.0026283 0.48733455 2.42107 1.7810947 0.09589341 -4.7091403 5.1968045 9.676095 4.1457624 -2.1012073 -0.9984865 -0.8051466 2.2163887 7.0045714 0.061519288 0.7060634 -5.0995336 -5.84866 -0.6223277 4.7276955 -1.6027105 0.2908791 4.672967 -4.27804 0.47498325 -4.324719 -3.3222685 5.9123964 -6.934823 -5.5634193 -4.0460787 1.0504807 3.7920823 0.47726318 1.4266812 3.347976 4.627005 -0.48934758 -2.828144 0.000421606 6.2126193 0.27061582 -9.377819 -5.379177 -1.6733595 -4.326371 -1.999187 -1.5349208 5.3231626 -0.3622529 0.58806705 -4.5906568 -3.4232063 -0.07748628 1.7033678 4.7244434 -2.3367438 3.1496975 3.3115025 4.7342916 2.1706614 -12.739999 -3.845169 -0.15019475 -6.6200843 -4.608794 -1.5423768 -0.69066036 -2.153754 -3.879071 4.4057755 2.250282 5.302261 0.21991464 0.9328629 -0.8223171 -0.49386346 5.5621934 13.705795 7.8956566 1.9751478 1.3117164 4.1891856 2.729436 -5.390398 -8.026094 -4.5833282 4.2801414 6.9445286 -8.334152 -3.5727444 -4.6672263 11.440357 4.299924 3.4313884 -3.3653123 18.055063 0.8027796 3.567748 -10.78383 0.30038366 -3.5097294 5.992414 6.168874	Furcatin is a disaccharide derivative that is beta-D-apiofuranosyl-(1->6)-D-glucopyranose with a 4-(prop-2-en-1-yl)phenyl group substituent. It has a role as a metabolite. It derives from a beta-D-apiofuranosyl-(1->6)-D-glucopyranose.
5281639	-3.0356503 1.093579 -1.0425681 -2.0445688 -0.17241512 -7.6655083 -5.159204 2.1801095 0.8688379 0.9244175 7.978136 -9.050922 -0.29168218 12.539018 7.9474816 -0.504407 6.3637953 -0.024248734 -11.733686 5.193905 -3.3160388 -6.0479045 1.285353 -5.2798905 2.3173404 -0.60566354 -1.2288532 7.318014 -2.6519525 -1.77579 -0.008708298 -1.3735604 4.7039986 3.792975 0.60256875 3.2949176 0.09176313 2.6766677 1.7885351 -2.271747 -0.7811841 1.3045046 -1.9348645 -7.7176685 4.0946856 -2.1601105 7.4992356 -3.7785304 3.0699055 7.793486 5.272655 -1.1733824 2.556103 4.3359513 -1.5990319 2.5712059 -6.377416 -4.094379 -2.7950063 -1.6244831 -3.633978 -2.688381 -2.2987862 1.7449386 -0.70676845 -2.5853965 1.4179513 2.5473723 -1.0555012 4.4741535 3.8379998 -2.1479034 -0.50676525 1.1987532 -2.7947881 -5.041129 -6.9776635 11.121765 8.002349 7.3704515 1.0344621 -4.7147717 -0.5373149 0.40483543 1.8260287 -0.69668996 -1.5850744 -2.6618738 9.665461 -3.8847134 -1.2847649 -5.908877 -0.70585805 -0.42990607 2.7083437 0.90220654 1.8283114 0.6698116 -4.196532 0.53299356 -0.58315146 -7.9368324 -7.246523 -1.4353687 4.6724796 1.883603 0.41595334 -4.9958897 2.7805986 -2.013204 -4.9374743 -0.71378803 -2.2696683 0.4285841 7.491261 -4.105038 0.64076674 -2.083074 2.6638417 7.4960675 5.260775 0.5989931 -5.0584297 -2.7342908 7.4176574 -6.68032 4.9709516 5.0963717 -5.8431687 2.1215708 2.3501658 1.359105 -7.4725204 0.0823662 10.788422 5.7990484 -1.7639122 -3.692567 3.3468008 8.427289 -4.1689353 -3.075566 -2.4150891 5.5036597 9.524887 -5.655804 -1.0351534 0.11250077 -5.483513 0.32463634 7.832099 -2.2710924 -13.644061 3.05924 -4.1686015 3.4440625 6.1419253 0.95234036 0.043096036 -7.8015976 -3.090486 0.27473792 -1.3875574 -3.8555334 10.136177 -3.4295325 9.704968 4.608294 -2.2896636 -4.394119 0.46867496 3.0159614 5.8668914 -2.6625092 1.7798076 -0.30129194 3.8037071 1.2922623 -3.6506715 3.5502944 3.8815775 -2.2917962 -8.535841 -3.4563584 3.696119 -2.6929095 -5.5599194 3.6767423 -0.07963539 1.9744743 4.5859756 -1.3827813 0.71302557 1.1406846 -6.673037 -0.57883227 3.5659046 -2.7677765 -2.4535718 -2.5049968 2.0543962 -6.837188 2.2939932 3.1078317 -1.9462057 -0.74233335 -1.6854463 -2.114792 3.8911917 2.1287885 -2.4698443 5.3470383 -0.31604844 -0.73066837 3.9260273 1.0504755 -0.7283581 4.8980446 -2.0496507 -3.4116182 1.942388 -7.1962953 -4.9542294 -2.4767058 -5.1282687 -2.2676625 7.4195642 -2.7673266 1.6280271 -5.6867504 4.115661 9.106264 2.3929458 -2.4282799 -4.334665 -0.33398482 -1.797965 1.853765 -0.44634044 -2.8442638 1.4680334 -5.657533 -4.847679 -0.31669122 2.3313468 -1.3713872 3.2189462 -0.36091226 -2.8514502 1.0975784 1.1521882 5.352736 3.8423092 0.73649716 -3.8093626 -1.0075436 1.9727676 -5.309817 1.852991 -6.790349 0.04253702 -5.89077 -4.7524843 5.3475704 -7.2750325 0.3838601 -1.2862399 0.34078673 0.6535361 5.3087835 4.3817935 -3.8806183 -0.25837076 10.536288 8.999263 -1.814939 4.2709064 5.227021 2.2877636 -1.707172 -8.655554 -5.9535065 -5.2195525 5.7636123 5.8589363 -4.890545 3.2691324 0.33437496 7.424882 1.826754 0.52706933 0.8135596 6.718082 -2.1063123 2.4231744 -3.771634 1.9948137 -2.8779988 2.5225756 3.6650794	Isoathyriol is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7 and a methoxy group at position 6. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a polyphenol.
12311180	6.2744584 4.6962237 -1.2356753 -1.9777812 -4.913606 -0.98771477 -5.6778455 -0.23211028 0.10294163 7.7370176 7.2599134 -5.261581 -0.26272756 10.357736 2.542298 0.5159597 12.7772875 -1.6089313 -5.147893 4.5999126 -3.317688 -7.9769287 -8.555999 0.33246672 -7.615516 1.1573327 -0.012542011 11.847454 -1.4091123 -5.1313667 1.4770813 0.9897197 -1.8814636 5.67078 9.491559 -0.4175037 -0.07029503 4.6283374 -4.070055 0.8186162 -5.8992133 2.5237365 14.561418 -1.2857792 -1.9392881 -1.7272751 1.5480708 -2.2173061 -4.3808 1.7733005 6.7906303 -5.2300415 3.4807324 1.2020576 0.87192017 9.076429 -0.5295217 7.8539286 -0.60651314 -0.2559458 7.618812 -6.3142433 -4.363471 12.432547 -3.0500634 -2.4313366 1.7144158 2.1481395 3.260539 -3.0664449 -2.8358505 1.1407447 -5.7809887 -2.0456667 4.0576267 -3.2177255 0.43435153 10.004922 4.149669 5.2456326 -3.5915866 -2.2099595 -0.25612092 7.9287553 3.073536 -5.354599 0.69348735 -4.5760913 10.184166 -2.8455853 2.7001984 0.07428914 -3.5602455 3.5848675 -1.9640378 4.562941 -0.9492354 0.91305834 -6.3389506 -1.7373104 2.0058935 -9.084333 -5.9005885 0.75752604 2.6810007 5.252842 -5.935296 -8.253221 -2.6435668 7.080775 -5.948869 4.3103037 1.9056695 -0.17546177 4.485485 -4.2304416 -1.2215743 -3.2423792 5.1951556 7.200779 1.6931342 3.463498 -2.4608777 -2.2558455 7.8980675 -8.563432 6.593458 1.3590398 -2.0208113 5.909523 0.078948006 0.34231246 -9.484433 0.97036886 7.729865 3.4584546 2.6836295 2.3088884 9.096122 5.9105644 -4.2495933 0.03854327 2.115591 4.679949 0.5866542 -6.581117 -6.417538 4.9206696 -3.295805 0.39893758 -6.05697 -1.4123958 -5.762777 3.0447283 6.0937557 -1.5668283 2.6669059 5.186191 6.333893 -2.8976192 -3.8707402 2.2826376 -4.6736403 -2.4536226 -10.004485 0.28302088 6.5406156 2.1689177 -3.8611205 -3.4000857 0.18051644 3.8334162 0.039121956 -0.55500644 -1.7505319 -1.8760908 -1.075743 4.6531363 -1.2237042 3.0154965 -2.6681995 3.2320817 -6.1483655 -0.004562035 6.070501 -0.20622465 -6.86089 1.0767697 1.267309 1.2497652 8.274872 4.7148323 4.3629575 -6.0834703 2.0520768 1.7818472 7.716868 -2.0506775 2.8534775 3.2987447 1.7837471 1.6383116 5.2811246 7.753357 1.7290757 2.7975254 5.235917 -1.614303 2.925222 5.5037565 0.9495371 -0.23634389 -5.0688577 -6.6843305 4.712162 -0.115040734 -0.07173911 -5.167531 1.6290501 3.617043 5.5316315 -2.3146272 -4.6584496 -0.9208857 -0.90169513 -7.062795 -2.5013597 1.4182167 0.7229252 5.997758 -2.3240776 -0.7567959 5.0579786 -4.5102844 3.123949 3.9576094 2.712465 -0.34183985 -1.8054811 -9.697138 -3.9724948 -0.7025982 -4.535694 0.7982064 -6.5000014 -2.165071 -0.4335147 5.7305923 -3.867198 -3.7646353 2.3120127 2.55654 -0.9633536 0.5051521 1.0337117 6.922255 5.6142936 -4.4099317 2.2456982 -2.233637 -6.9436936 1.4414971 -6.125167 -1.8708141 -5.885462 -4.7805405 3.6212003 -1.0699956 5.3100386 -1.8224307 -0.5300683 0.027267918 -2.6098907 10.440972 3.7027416 -2.5440204 -2.3605888 3.4117835 -2.6720853 -6.1941714 -11.793382 -2.502357 -1.9581182 0.15687409 -0.61268187 -5.4994984 -9.908113 -0.39232716 7.644087 3.5365603 5.447311 -1.1972811 10.587955 5.0198617 -3.4853146 -9.341474 1.1719074 -3.2550428 1.5980397 6.481705	9beta-pimara-7,15-dien-19-oic acid is a pimarane diterpenoid resulting from the oxidation of primary alcohol group of 9beta-pimara-7,15-dien-19-ol to the corresponding carboxylic acid. It is a pimarane diterpenoid and a monocarboxylic acid. It is a conjugate acid of a 9beta-pimara-7,15-dien-19-oate.
6994984	-2.2198603 8.013384 -4.23301 -7.303325 3.4883478 -12.465268 -10.259603 6.002744 -10.428177 5.989285 7.3462863 -9.888282 2.1251988 0.04153082 3.1728473 -5.2031627 2.5699263 0.050994944 -12.299118 5.18859 -7.5859118 -1.1816571 -0.4713274 -9.817769 1.4813164 -0.15989906 -0.37267044 8.40412 -5.6769657 -9.596223 -2.5475972 -2.655373 2.3364673 5.3547363 -0.8961617 5.1683583 0.38147452 3.8354397 1.3225656 5.872766 -6.05188 3.2650533 0.40808222 -3.0496936 -8.258786 -4.1960773 6.958817 -3.704954 -5.335398 5.484032 9.049904 1.9931515 3.239507 4.1193843 -0.18533927 -3.232841 -2.9513621 -5.1998305 -6.8943477 -0.8187586 1.5902824 -1.5718284 3.2995229 2.0159 -3.6772964 6.2127833 1.2884514 1.3783634 -2.8130252 3.6332006 2.097827 5.7845864 -7.760454 2.7579832 -5.0211616 -1.049977 -5.179528 3.0987253 5.4445367 11.904305 -2.193104 -6.2004027 -3.4012237 4.3751364 -0.7307657 -3.7531788 2.1655571 -0.69828355 9.626931 -0.61295754 -1.814412 -5.658829 -3.3534393 4.7071004 0.30185175 0.12573805 -0.8160819 -3.6783683 -8.862064 2.6737833 -2.4182951 -0.22002377 -6.5185847 -4.1593037 3.9826043 -1.4770459 1.2906909 -6.214429 1.496313 4.698968 -6.3304877 -4.7197323 -7.7869163 -0.15990585 8.106486 -5.9633646 6.571439 3.2357163 0.45581996 8.514876 1.9164186 -3.5171375 -5.6612506 -1.2975997 10.069762 -8.763715 8.015388 12.640127 2.0550888 2.0594277 11.82323 0.35120943 -8.235621 5.843524 5.6156588 -0.22490169 -6.390519 -7.2265477 4.4640446 4.0380235 -2.24486 -3.23683 2.3156765 6.0288367 14.523153 -9.566518 -2.7678626 5.2154694 -11.424286 1.5543824 12.873808 -6.4853787 -10.360505 3.0086532 -1.9667101 -0.7283474 5.041453 0.9320403 4.638259 -9.492767 -5.444825 -2.8310049 -5.376024 -5.2769365 8.2803545 -5.5276246 15.0748205 5.2616353 -5.2820396 -5.360218 -3.434316 -1.1761639 6.5384192 0.49720654 5.4321513 -7.1361427 9.439293 3.200609 -13.191215 -8.578224 12.756961 -1.276852 -7.464773 0.061520554 6.9873295 4.4858294 -9.123515 1.6919444 -0.23341101 4.1719036 13.837068 -0.20988882 -0.3656575 -4.0099297 -10.432127 -1.3464507 6.2917275 2.6257515 0.84671056 -2.4480684 -2.8504393 -15.559992 2.142156 5.547888 0.114350356 -0.31823468 4.555361 0.79527587 9.46835 6.0046353 -1.8133371 9.516344 2.8562648 -0.7557045 7.0909786 3.464262 -6.892711 2.4633482 1.6885302 -2.6096845 3.8059843 -7.8587527 -9.495853 -2.651466 -12.516824 4.340863 5.023799 -3.7900524 -3.7176504 0.31430635 -0.22782944 9.462979 -2.862943 -3.3657455 -2.3784044 3.636 -0.36610624 -0.14212903 3.057723 -1.5490507 3.0710206 -3.821113 -4.0489907 -0.26063418 -2.0142515 -4.6974087 5.411928 -0.7518575 -5.9363527 7.142524 6.4714417 7.1477633 3.9513006 1.6826475 -6.3886175 3.7497087 7.594802 -6.0973487 1.5936716 -7.9123015 -0.12635234 -5.707319 -6.1261454 2.421003 -4.334953 -1.2067139 -2.4935427 5.821471 3.8792734 3.5252738 -1.7345836 -1.785303 4.522492 10.078471 11.097157 -5.43746 2.413708 7.445696 0.5928943 0.69300026 -9.450506 -10.256275 -4.3257113 6.9729247 6.7522907 -2.864771 6.7453337 -1.8450792 4.573619 -3.265522 6.530901 -0.36153474 7.1667547 -3.1223621 2.4632263 -7.1673813 3.7694364 1.5482001 3.2348385 7.0496283	N-benzoyl-D-arginine 2-naphthylamide is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-D-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide and a D-arginine derivative. It is an enantiomer of a N-benzoyl-L-arginine 2-naphthylamide.
6971097	-1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.89427507 -0.4571319 1.7572788 3.8593316 7.545863 0.11872052 -2.4125793 3.7183156 1.2534652 0.17531255 -5.4087896 1.0559 -0.6964599 0.7958391 -1.3773451 0.7096687 -0.14201486 3.1361682 -0.5684628 9.074286 2.7178292 -1.064693 4.224936 -0.11589483 6.032211 0.3599074 -1.8449875 4.0479484 -1.1982366 -0.97284716 1.9360437 -3.4271555 0.6351646 2.1406019 -2.4334824 -0.36924893 1.4457883 2.3597217 -1.4898887 -3.8250897 0.83372426 2.2832036 -3.2370467 1.6747096 0.6369018 -2.9157455 -6.160848 4.872903 -0.6743826 0.33341017 -2.712529 -3.5046206 -2.3173387 0.97600293 1.6644205 -0.36976314 4.60444 0.9596788 2.910897 -1.4240137 -0.06993558 -0.78417253 -0.31337667 0.9069892 0.01797679 -1.9344947 3.7202973 2.0272882 -0.36222535 -1.5592698 3.6487482 -0.15771426 -6.056624 -0.10489564 4.7414985 1.7653673 -0.0411831 2.4088786 1.1345751 0.9208749 -3.1538086 2.5762546 2.6935856 -1.5936732 6.2054887 -4.611996 -1.9129487 2.029637 4.404167 3.541838 4.1274447 1.0170959 -5.503815 -1.7741355 1.8548543 -7.432173 5.904198 3.490244 -5.6513567 3.4573843 -0.3612526 2.3106759 -4.507795 5.924845 9.438262 1.7965736 2.7950568 -1.3577588 6.595126 5.620881 -3.5353339 0.499804 2.4746945 1.5446899 9.424361 -2.2379448 -4.084373 6.288948 -5.583689 1.0914161 4.485253 1.3720514 -4.5514464 1.5466398 -0.04251372 2.610386 8.102542 3.7223926 8.0387945 -2.2040548 -7.20256 0.879198 -3.29351 -0.70237607 2.272645 -1.0627543 12.39417 2.739331 -3.7806983 -0.18390805 3.2849743 4.9247007 3.609856 -1.1673666 -1.2562557 1.0555104 5.0718493 4.9609466 -0.97143203 0.27070075 -4.855925 0.6226642 -4.5762296 -0.17859958 0.4124117 -2.0239792 2.2633224 -4.032306 1.1068101 -0.7790195 3.218712 2.3639793 0.85369736 2.855102 0.11155828 3.9168859 0.826236 0.88211995 0.78067905 0.53074414 0.94873923 -0.30156142 2.342614 5.0309176 2.2396626 -0.36234218 -1.1282576 0.13889243 0.4751948 3.5242124 1.4259079 -0.20208713 -3.4690852 -1.2372059 -2.4289038 3.2937708 -1.0099214 0.65236235 2.393159 -3.534786 -1.0307045 -1.3500531 -0.08057825 4.578143 -1.4160458 -4.7064366 -3.8999352 0.6326652 2.259227 0.98684424 0.6889367 0.8485177 1.377669 1.9307419 -1.8011537 -0.078072906 4.805495 -0.0595655 -5.429142 -2.4854827 -2.484081 -1.4712324 -1.359119 -0.029992566 3.997549 1.4011773 0.41795748 -2.6859906 -1.0497562 -0.97160554 1.5695366 1.6045095 -3.4086199 2.766197 3.7704492 3.8212574 -0.018625818 -6.3183203 -3.3438964 1.8223343 -3.575338 -2.5662289 1.286201 0.42281973 0.38957804 -1.5661783 3.6549575 1.5081291 3.7210643 -0.13664731 0.35740387 0.64518446 -0.1132935 0.28093746 6.514836 6.9969416 -0.063946865 -2.8872454 2.816795 2.6920795 0.5747527 -1.5123596 0.72966444 -0.5380582 4.3168406 -3.8776772 -2.730922 -2.1146104 5.309679 2.2633517 1.3087183 -2.4138224 7.7249427 -0.41117314 1.4908564 -6.2473183 -0.27934635 -1.5836881 3.5184205 1.8361593	Alpha-L-altropyranose is an L-altropyranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-D-altropyranose.
25245445	-1.8153273 4.6810174 -5.8776093 -18.551146 -9.674418 -7.6160846 -9.814286 8.883934 -8.411115 15.726637 15.549467 -14.21819 13.892487 11.022433 11.170669 -13.829566 11.569731 1.8315194 -28.28158 -10.339609 1.172876 -12.210374 -5.936904 -22.219252 -6.2418923 -2.5750647 5.761587 35.90388 -11.408899 -13.928339 -2.5997522 -2.2492785 7.8625197 6.5406075 17.524298 12.149775 -0.8186111 10.65136 1.8350626 0.6470925 11.173644 -6.190353 -0.6038307 -17.960146 -14.431033 4.639279 2.8819628 1.5737839 -1.9710387 13.264928 16.321806 -7.9005947 18.343668 19.912657 10.434301 -5.1424575 -9.445668 -7.967521 -3.055087 -14.106013 8.45785 -14.649427 0.0036138594 22.485552 -8.953941 6.5031166 6.4430957 -6.581032 15.518238 2.3042974 12.094172 7.2878776 -21.911287 4.3209243 -8.438191 0.02772002 -15.599468 8.648615 12.582605 -5.8500953 -12.229848 -1.7735338 -6.1558833 8.994753 5.041769 -0.52182025 -0.07129204 -6.5579906 17.236565 -5.1378436 -3.5578227 5.7316594 19.42086 3.0216389 2.2510116 -0.26146314 11.716014 0.47756577 4.214197 -3.7005367 5.2609625 -5.6702604 -18.027046 -10.075977 -7.8443847 10.558929 -1.9708132 -6.249892 12.174623 8.129922 -7.116017 4.727532 -24.17935 -4.1752295 -4.6670384 -9.650962 -7.114915 7.950031 11.755245 27.1549 19.35266 2.582436 17.990881 7.416578 6.4466953 -32.117836 19.17865 19.50504 -5.9309545 17.660175 13.968371 -3.6566377 -22.390097 11.819275 21.401503 -2.2510688 -4.3821445 5.5023212 38.420578 21.528954 -17.359776 -0.40755215 -4.183169 15.14128 14.658309 -49.98534 -6.991463 4.8811154 -30.236477 5.5521855 -8.787343 -3.1907952 -35.941586 15.169196 7.6698546 -2.515302 15.008581 23.125483 32.26817 -15.622086 -31.568943 7.5093555 -4.152771 -19.902773 10.449457 -4.3340826 6.1489244 23.371813 -15.343297 3.7080624 8.213073 19.915781 -0.012647614 7.7768073 -10.478503 -6.6463995 24.826931 19.757177 -14.732764 -12.308342 4.098356 -0.3800155 -18.51253 -3.2885509 19.960192 5.029459 -14.049394 3.4818182 1.1684899 6.977804 2.5666847 24.02479 9.233979 -7.3087306 -0.20597336 2.755987 15.665554 0.5739737 5.620887 8.379245 -1.1587846 -1.4282632 10.445251 11.499858 -4.1727824 -6.167071 6.3581896 -9.180369 8.16459 2.1490626 -14.74475 11.38016 1.9251233 -20.424574 12.433137 -5.676948 4.5413156 -1.062628 17.11277 -6.101103 1.6092861 17.771534 -18.426558 9.769445 -29.088085 13.0633335 -4.7510085 5.219719 -0.7585627 3.8993886 4.596464 8.6622505 -9.7029915 -14.333845 6.4504447 4.2924633 6.137045 -10.961308 -8.846105 -16.842676 -3.511971 5.8573017 -1.3708378 -7.1615815 -5.345731 6.2265577 2.335155 0.13960524 -9.293981 18.996468 7.3383703 0.6482458 3.2769268 2.8960426 1.4508331 -7.8489714 12.7995615 -14.19301 -5.3302627 -9.116213 -4.379443 -24.977251 -12.060484 2.637963 -2.9069262 14.809125 8.17843 8.000987 9.3298235 -3.659823 -9.1611395 -7.2007647 9.363018 13.944304 3.9005144 12.4849205 0.4171666 6.22304 9.669841 -1.373956 -27.05218 18.749687 -15.121203 -1.4558113 16.310295 -4.898591 -0.46657187 -3.4911685 24.01365 15.935249 18.425732 8.691413 14.164549 4.3515806 -0.35429305 -14.067535 6.5544457 7.921884 7.3652115 7.222362	3-nonaprenyl-4-hydroxy-5-methoxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a nonaprenyl group. It is a member of phenols, a monohydroxybenzoic acid and a methoxybenzoic acid. It derives from a 3-nonaprenyl-4,5-dihydroxybenzoic acid. It is a conjugate acid of a 3-nonaprenyl-4-hydroxy-5-methoxybenzoate.
135926551	-3.5923297 3.3317494 -3.9799879 -3.6064 -0.02574727 -12.422054 -5.3356414 3.2647967 -6.2164955 5.332699 6.728261 -9.23355 1.8165536 2.503924 2.4720073 -0.031371303 2.5330248 0.5755793 -9.900377 6.3193574 -7.7261276 -6.2472777 -2.6545491 -10.906497 1.9227759 -0.5640007 1.500079 8.421647 -5.158649 -6.509324 -2.3882525 -5.348129 4.0855174 4.9487987 0.3023647 4.519124 0.9197921 2.0543635 -0.7423475 5.05084 -4.834859 3.4589484 2.035632 -0.24275997 -2.888276 -3.2104867 8.556844 -3.6201105 -3.8696144 5.1952653 9.867084 2.1367526 3.61634 3.1839466 0.56395644 -0.4911916 -5.320639 -3.3896453 -4.0944514 0.16163509 -0.60496867 -1.8325477 0.5660534 1.0286585 -3.2422097 3.5200753 2.0780501 0.27301285 -1.8202728 4.485185 2.628602 5.186135 -5.0172243 0.6812456 -4.720982 -5.1856585 -8.915973 5.0141563 7.0235343 7.723915 -1.5270737 -8.0142 -1.5100143 2.3271399 -0.05630014 -5.13189 2.47522 0.79517955 9.987246 -1.526974 -1.9623328 -6.1256666 -2.2578251 6.4095206 -3.198455 2.9748821 1.0597142 -2.577364 -8.896001 -0.49126786 1.4010981 -3.9220388 -10.34528 -4.9351645 7.934131 -1.308378 -2.6876795 -4.9479914 -1.1134694 4.981285 -4.0483065 -5.609422 -6.7997174 -0.5175407 9.004783 -6.2303543 6.484884 1.3062079 2.381724 5.6544228 0.41197246 -3.3353724 -6.024599 -3.7009838 9.222419 -5.567472 8.832909 10.800659 -0.15485652 3.1092043 6.3388577 2.7703207 -10.904505 5.2838326 7.449021 1.2286501 -1.8455373 -4.930359 5.6345873 3.450928 -1.8761766 -2.0697284 0.978076 6.6595383 14.693374 -6.611108 -0.9069041 5.7806425 -6.828275 1.2627532 7.958246 -4.4464436 -11.410113 1.5621 0.14941266 -0.42719033 7.922374 0.60607386 1.679337 -7.1571436 -6.3056307 -1.4644314 -6.5758085 -3.232033 5.116644 -7.56591 16.495333 5.9565854 -6.482321 -7.004654 -2.5234416 0.86241615 9.810223 -0.06437728 2.7804043 -5.119864 7.3323803 4.5902925 -6.9968257 -1.3062996 9.178465 -0.79971313 -7.7963166 -2.0394 4.19152 -1.4147997 -7.094625 1.5635647 -0.31392443 2.7341318 11.438161 -1.1570705 2.161011 -1.829721 -10.2253475 1.1216323 5.7985835 0.51668894 -0.8882773 -2.109874 -3.064271 -12.39236 2.945819 5.429591 1.3542948 -0.21086329 2.939725 -2.2588832 7.30527 3.9448376 1.1046344 4.004905 2.935099 2.7970493 5.609785 4.5460434 -6.084985 0.31415194 -1.2174404 -3.7554345 4.4676213 -7.245279 -7.744346 -3.7260413 -12.28069 0.91888255 5.439 -2.0845265 -4.984029 -0.18871194 1.9202913 8.95608 -0.481757 -1.7451081 -2.7253716 1.2291677 -3.5723603 0.16880184 -0.21911615 -2.2528057 2.994637 -5.983947 -3.13658 -1.0987298 -0.18786475 -4.8096886 3.1565714 0.6506969 -6.134664 4.0644994 6.5361323 10.055792 1.5418491 2.4961603 -7.93 1.7296467 4.7148833 -6.953094 1.359293 -5.085777 -1.1237544 -5.2608967 -6.83876 -0.08877721 -8.784293 -1.6662587 -1.6248676 4.8959284 5.090918 4.0206 1.33684 -3.2931437 0.8066501 10.950365 11.368248 -6.7036066 2.129874 3.6724916 -2.9050477 -0.26109767 -10.982368 -7.733978 -6.2780027 5.7598352 6.0788445 -4.9258604 4.4929056 0.70178 6.1772203 0.65125686 6.084708 -1.9054577 8.426113 -4.908541 0.5769639 -7.864006 2.2082446 -0.40867475 4.3048954 4.633723	Nocardicin E(1-) is conjugate base of nocardicin E. It is a conjugate base of a nocardicin E. It is a conjugate acid of a nocardicin E(2-).
125601	-0.51628053 3.3905303 -2.534989 -2.538624 2.3765657 -3.1258447 -3.9537518 3.32309 -7.484759 6.213485 5.5072064 -6.0011864 2.5047784 -0.003740795 2.2662544 -3.6124816 1.9922568 -0.72636044 -7.8154893 3.4334042 -4.69789 -3.023087 -1.2706962 -7.547417 -0.111470476 2.2278917 0.4075661 4.276844 -2.5227416 -7.745494 -1.1216176 -1.4327701 -1.5381445 5.2176194 0.41239074 4.2989497 -0.6126337 6.642623 0.9437746 3.2464159 -2.805799 -0.25067043 -2.1340244 -2.3186886 -2.1412375 -0.09030351 4.190795 -3.462662 -3.0157108 3.5342824 5.8130713 0.4303503 2.6704848 4.170251 1.9382329 -2.2336285 -0.27499893 -3.2459116 -2.7179317 -0.40899354 0.56920457 -1.9194204 1.9512333 2.9863434 -0.30080593 2.4704945 1.5129988 -1.0849519 -1.5167581 2.8341281 0.1433945 -1.2746129 -4.4084005 3.0295737 -2.3183835 -1.285112 -1.449365 0.71142966 5.965081 3.878106 -0.6828756 -3.3650718 -1.4317505 2.7831035 0.13574135 -1.7906319 2.0233068 1.7018261 5.7269845 -0.24056518 0.09749272 0.91577053 -1.560741 1.8300114 -0.18290891 0.69614464 1.8948452 -2.7472618 0.21723711 2.2293198 -1.3959432 -0.7926369 -3.7787886 -0.5449524 0.77603686 1.3192474 1.8213094 -2.2247448 -0.45301008 5.4003406 -5.5726347 -0.6935986 -6.735311 -2.3436553 3.3851671 -1.0299903 2.0685818 4.1953316 -1.455002 5.1572647 3.224033 -2.1129174 -2.9222918 -2.2217433 5.364453 -5.595171 5.3580275 5.1532636 1.6680049 5.4689126 7.918552 -1.7579577 -6.3849216 5.5525417 3.1128316 0.52666 -1.0628929 -3.8699207 4.7223625 2.394002 -3.5362208 -0.15626796 -0.5109016 1.4148647 5.7789726 -5.7961054 -0.934853 3.200407 -5.278759 1.4214276 4.634841 -3.8354397 -4.8155994 2.475084 -1.6227919 -2.310442 4.1943383 0.77611 3.792702 -3.7586975 -3.368915 -1.3504566 -4.9043164 -1.6648729 6.951854 -1.8550208 6.828703 5.4907193 -5.1582828 -0.8116063 1.6584961 1.0911245 4.0099587 1.9328707 1.2740344 -2.773937 7.797837 3.3263516 -8.557525 -4.0625267 5.319615 1.022021 -4.6387444 0.07018784 2.999138 2.2984645 -4.908053 3.7186043 -0.27735665 0.69838053 4.928672 1.0006739 -0.8184091 1.1793693 -3.0721807 -1.3392978 3.0853217 1.7969022 0.73062915 -0.29125684 -1.7563578 -8.294889 0.33412442 3.406699 0.4236934 -0.57484895 2.1706064 0.8139861 2.9019456 3.119821 -3.5386753 6.3585763 5.9175997 -1.0635569 4.787605 1.8496186 -3.9265413 1.5973825 0.45707846 -2.1991725 -0.38592127 -3.1038268 -4.8910947 0.7538976 -6.7266574 1.760429 4.1482787 -0.4546044 1.2530456 -2.1344848 0.8452101 4.8397856 -1.9572535 -3.3377907 0.33213407 3.7184167 -1.855653 -0.91126275 1.2365857 0.42030644 1.8167695 -0.7371449 0.45528993 0.67292976 -1.8912656 -3.5996993 5.401832 -0.80519575 -3.8517134 4.297659 4.1628656 2.2730043 3.9909923 1.1306903 -4.3423586 -1.0800756 3.3618388 -2.2367995 0.4621863 -4.5487523 2.4452322 -2.8703794 -3.9036903 -0.35963973 -0.82963574 1.0122429 0.9667613 1.478945 3.8859901 2.5369499 -0.15437084 -1.5267998 3.54394 4.8385077 7.4076505 -4.3855596 -0.6135069 3.1209714 2.6315794 -0.2388826 -6.109708 -4.7894473 -2.1830916 3.8154485 5.036407 -0.014868498 5.5468497 -1.1393582 2.11892 0.07619546 3.5814147 0.88826996 4.491191 -1.6374446 2.5430305 -5.3979445 3.361814 3.857354 3.305605 3.5452585	4-nitrosoprocainamide is a benzamide obtained via formal condensation of 4-nitrosobenzoic acid and 2-(diethylamino)ethylamine. It is a member of benzamides and a nitroso compound.
3014873	-1.9116151 3.6389222 -0.9506516 -3.949497 3.0413408 -7.2895527 -4.934897 3.0359304 -5.422028 2.8075135 4.3433504 -5.9814363 1.7795815 2.3655655 2.5613194 -2.1843708 0.72188246 -0.8383152 -7.9085145 4.1114583 -6.201292 -2.5364263 -0.86295515 -7.010833 0.8006531 2.0772946 -0.38006756 5.9829283 -3.6284597 -6.5341597 -1.6692609 -2.1703734 1.9764937 4.6741385 0.61995816 3.8997388 -0.87931544 3.6750093 0.83287656 4.0084877 -1.9964048 1.1865247 1.5848408 -1.2144045 -4.326765 -1.8825741 5.58263 -2.0075006 -2.3358254 3.4304602 5.611544 0.33578467 2.3671682 2.8263683 0.3688073 -2.2228882 -0.53263694 -1.9856 -3.5190256 -0.99797076 -1.7683558 -1.9541565 2.5285375 3.820935 -3.248593 2.5666537 -0.32665017 1.1421887 -3.0687263 2.0544646 0.55254936 3.625543 -3.7618148 1.1612341 -3.161171 0.18465728 -3.46416 1.8059916 2.9348047 5.3961487 -1.7882391 -1.6231732 -0.28024268 2.0712068 0.11894125 -2.1293952 0.36742556 -0.536222 4.991415 -0.904175 -1.9761602 -3.0451126 -1.1800503 3.2693632 0.7491192 0.73611903 -0.51469374 -1.1120352 -5.012474 1.9619005 -2.1986995 0.4696617 -1.7837162 -1.246134 0.8126662 -0.9172716 0.45140588 -3.2487063 0.78262144 3.309068 -3.9848626 -3.96133 -5.519864 -0.9434109 3.0504892 -3.5244513 3.6322045 1.911118 2.0401244 5.6362123 0.7913481 -0.429214 -3.8458776 -1.2067444 6.9480667 -5.486705 5.524268 6.36221 -0.5044033 0.6590268 6.7300167 0.9571106 -5.37671 3.2590046 4.0791497 1.2014344 -4.1716013 -3.75016 2.9883358 3.4074955 -1.2054794 -0.9906294 1.0769963 4.778427 9.612002 -5.289931 -1.8916024 3.066851 -6.570073 1.5076244 6.7718773 -3.811406 -8.104464 2.649934 -2.0369635 -0.8725405 1.4484425 0.8917776 2.3357837 -6.6560326 -3.2589726 -0.9916879 -3.804816 -4.0540304 4.637128 -3.514849 7.99398 4.4946976 -3.264912 -2.4968266 -1.9318275 -0.56397873 3.1374745 -0.13579723 3.4677567 -4.281634 7.305975 1.6534364 -7.84347 -4.685687 8.09547 -1.0857751 -4.0438523 0.07240966 5.2254243 3.0080943 -6.550401 0.034071565 -0.5316806 2.2600067 7.699404 -0.5761329 -0.24562544 -4.08689 -5.016937 -0.94801176 1.8259007 1.049953 0.5926392 -2.7326813 -0.8886877 -9.003901 1.9480314 2.4592402 -0.7701717 0.61279744 2.1631405 -0.95783794 6.0135283 2.6391919 -1.2744702 5.663423 1.0219427 1.2513919 4.781084 2.8725522 -4.5147266 2.7681947 0.64912313 -1.7774482 1.6343545 -3.5786676 -6.172536 -1.7200617 -8.931224 2.051595 2.9582958 -1.5342348 -1.3223059 0.11003354 1.258201 8.185683 -1.4375286 -3.9827645 -1.5604384 1.1490192 -0.014142528 0.34451145 2.5588832 -1.1679232 2.0432787 -1.9766871 -0.6859796 -1.3058656 -0.9250877 -2.4150934 3.6315107 -1.8032856 -5.154034 3.008246 3.215718 4.931445 3.0353422 -0.079881415 -4.60159 0.95294285 5.8251424 -4.510695 0.63503087 -4.217795 -0.12460148 -3.2786644 -5.143672 1.3582152 -2.4283426 0.33809137 1.2464628 2.164271 4.184095 2.2386403 0.538839 -2.0417242 3.5306628 7.46812 8.84032 -3.9185107 1.8990552 3.923513 0.74124265 -1.8453958 -6.5829535 -6.427701 -3.4421227 6.376889 4.7689266 -1.2162515 3.7822714 -0.36331078 4.495393 -1.0682957 5.6967444 0.94324267 5.094411 -2.6974883 0.9777544 -4.7679276 1.364006 1.2814344 1.8523818 2.7267816	2-amino-4-(methylsulfanyl)-N-(2-naphthyl)butanamide is a methionine derivative that is the amide obtained by formal condensation of the carboxy group of methionine with the amino group of 2-naphthylamine. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a methionine derivative.
5460782	-0.42410976 1.1560981 -0.023609042 -2.1675465 -2.598538 -3.158661 0.13191369 -0.10619743 -1.469667 -0.09240053 2.3296537 -3.721077 0.023689155 0.15573378 -0.9177263 -0.53039753 -1.6257387 -0.5444952 -2.907847 1.2573894 -3.877306 -2.1985943 -1.297311 -2.364672 -1.6411145 0.75895655 0.4179482 1.762808 -0.33408323 -1.845261 0.6755394 -2.3419454 -0.56687933 2.9095714 2.8013728 1.9468623 -0.780264 0.8560564 -0.13644505 2.5188856 -0.98668057 -1.3758204 -1.3517374 -1.1769078 -2.2214227 0.45307356 1.1455413 0.8709812 -0.6104249 2.4013824 3.0732996 0.47946957 0.25280422 1.1885325 1.2323542 0.4366625 1.6071103 0.4445571 -0.55608755 -1.0704151 -0.39814034 -2.5454822 1.7600485 3.35591 -2.1780334 1.1429518 2.2047465 1.3595417 0.3048702 -0.40707463 -0.17156726 3.083961 -2.644737 -1.6271973 -1.2537715 -0.74370784 -2.3772347 0.78103554 0.061777115 3.5743787 -1.290236 -0.28208697 -0.6277472 2.9312913 1.1889411 -2.862316 0.06596461 1.3411683 2.1191955 0.93584514 -0.76334137 -0.90048754 -0.5011435 0.9577905 -1.6052665 2.7998734 -0.27137214 1.1418178 -1.9426297 -0.27434042 0.94640315 -0.4661859 -1.0449989 -0.90351665 -0.11610499 -1.3302212 -1.9566184 0.28831616 -1.2357546 0.773592 -0.6200949 -3.0928178 -2.0755584 0.3321832 0.6992681 -0.44414788 0.822793 1.860369 1.3580962 1.4868927 0.89036715 0.52373236 -1.6463656 -0.120147616 0.17977782 -2.16864 3.5811381 3.328603 -0.56420094 -0.957239 2.7841356 0.032248393 -2.6925404 0.48356682 1.0856149 0.071498245 -0.45089227 0.40255296 4.4217005 -0.81722283 -1.6551012 -0.46014327 -0.030944198 1.9899309 2.6294043 -3.4377577 -0.50187176 1.0392568 -0.49423027 0.1284229 -0.85673696 -0.45363206 -3.9125433 0.9483386 1.547395 -0.45034808 1.5823905 1.2188177 1.2069618 -0.59650093 -1.2948574 0.71570677 0.076812506 -2.4579914 -0.7034996 -1.7560352 2.739252 1.4361417 -1.5270998 0.6043423 -0.9993876 2.9114287 0.3979437 0.25001562 -0.74870956 -1.364281 3.311833 2.486447 -2.6010444 -4.240756 1.8914645 -0.32799292 -1.7739652 0.9380823 1.624327 0.47915974 -1.7286023 1.1140615 1.5384161 2.3934827 2.2468398 3.3184154 0.8318701 -2.2675302 -0.3513813 -0.5534171 0.9105724 1.1086444 1.1953735 0.13899204 -1.4385602 1.6160643 0.59793335 1.5332083 -0.7800643 -0.17606318 1.7342547 -0.0045818686 1.348972 0.8070087 0.9540685 -1.0010282 -0.9299379 0.4779632 0.68047714 1.026598 -1.5355599 0.29743373 1.8274492 0.18025954 -0.43564826 0.5436344 -1.1069946 0.5463459 -3.2471747 -0.011185914 -1.6210277 0.9791285 -2.3927903 2.7736607 0.41279584 2.7399883 -1.9747372 -0.8856937 2.5602865 -0.7650136 0.75902593 -0.08289219 -0.42783016 0.09584487 -0.50998247 1.4291363 0.44782794 -0.08710861 0.24067752 -1.2843072 -1.89368 0.23050353 -2.6766481 0.06970594 2.2024136 0.82977605 -0.30261344 1.772425 -0.39331138 -0.15648322 1.0994924 -1.264495 1.1723132 1.2863584 0.17012386 -0.68453556 -0.31836808 0.24057263 0.38834372 1.3817728 2.2217536 -0.052043006 2.3381975 -1.0254872 -0.3330506 -0.95019215 -0.2068654 1.3029985 3.0144782 -0.71072084 0.6380314 0.4252689 -1.4726063 -1.6136303 -1.8892554 0.40867415 -0.9052598 1.3610842 2.763905 -0.071581565 -1.243148 0.87200993 1.6118718 0.10572098 3.711368 -0.26594776 1.9244726 -3.8672547 -1.864851 -3.130911 -1.8155736 -0.3914553 1.6711836 0.62321293	L-valinium is the L-enantiomer of valinium. It has a role as a plant metabolite. It is a conjugate acid of a L-valine. It is an enantiomer of a D-valinium.
25242627	1.2041901 2.2495954 -0.6209385 -5.094772 -2.369917 -3.700867 -1.5491785 4.3418646 -3.9326537 4.317123 3.739344 -4.8864965 2.9662807 -0.6215526 0.8321386 -3.314631 1.5219328 3.923355 -8.574066 0.39854404 -3.7226033 -2.11939 -0.52507865 -9.527662 -3.614713 3.817476 -0.040620953 8.663784 -3.7711685 -3.7332275 -0.69621134 -1.734891 1.7659646 5.023884 8.138693 3.9098222 -2.4353907 6.8726006 0.68369055 3.2661924 -0.8388473 -5.8752294 -1.0188203 -3.019567 -5.9233127 0.6151642 0.09125939 0.9146732 -2.3386328 2.999696 5.6691556 1.2213687 4.7694287 6.079504 2.7822044 -2.968503 -1.6970752 -0.723391 1.0812087 -3.2753098 -0.16941285 -5.1742287 -0.97539717 7.602033 1.2206984 2.1702209 0.660406 -1.3451043 3.7105925 -1.5425729 1.3629776 1.0134194 -5.25834 1.9056622 -2.712444 -1.0264629 -2.5394008 5.192803 4.2470756 2.2633977 -4.3009915 -1.4260036 0.30927742 5.7021527 1.9026222 -1.238854 -0.14458062 0.7255548 7.860005 -4.26061 1.1775297 1.2645017 4.759939 -1.157033 -0.7858256 -0.8909055 1.4645861 -1.679456 2.0085747 3.3461103 4.835236 0.5534722 -4.8308396 -2.1618335 -3.5349402 3.8746972 0.43178052 0.3685854 2.4662378 5.73834 -3.0176196 3.3484795 -6.7523293 -2.4691813 0.35614932 -1.0544853 -1.8028864 3.6579416 5.831098 8.446787 7.389629 -0.050925493 -2.169617 -0.26585528 4.098061 -11.868766 7.0048985 7.9761205 -2.1897905 5.100803 7.1309566 -6.505499 -5.6202717 2.9710627 7.7317924 -0.956311 3.036712 -0.03297344 10.568322 2.2914395 -4.780915 1.7969924 0.82232565 4.2552805 7.863292 -11.821326 -5.5620136 8.18183 -7.454433 0.348432 0.8718805 -2.0787463 -7.2417293 2.5721433 -1.2138392 1.4004436 4.579676 6.323844 8.695031 -2.0465674 -7.258515 2.1985335 -2.6131186 -3.4459643 3.893753 -1.2130368 5.666997 7.9562726 -2.854128 3.6164997 2.046048 5.391049 1.1928847 0.07250587 -0.42014104 -1.4424939 8.514588 2.272139 -6.822017 -4.7283893 1.7136352 -0.016682979 -4.359278 -1.0936171 5.295196 2.608316 -4.2244344 0.61855555 2.5247593 3.9876463 4.3846693 8.336945 0.28281885 -1.5984102 -0.046378583 2.2430463 4.5564337 2.7917047 4.521342 1.7971947 -2.6669443 -0.7890595 4.0076556 2.922109 0.09718401 -4.670299 0.8095776 -2.6277924 1.211055 0.5306318 -4.1816287 3.9939528 4.7503123 -5.5212107 5.6078444 -1.647749 -3.3169506 -1.7308141 6.063975 -1.0537465 0.067721814 1.9473135 -4.7631903 3.6697152 -12.241016 2.3314393 -2.65672 -1.4807069 -1.7656324 3.4796498 1.887044 3.0944967 -1.1307505 -2.1037767 0.76938826 0.12122183 5.691108 -0.27197212 -3.2138813 -1.3026211 -0.8887997 -4.4351034 -0.65170807 -0.13984859 -0.14706586 2.1497743 1.9927906 -0.5702558 -4.5794554 4.9264045 5.1037674 -0.04734526 0.8903189 2.0984216 1.4631339 -0.773298 6.193017 -7.1597652 -2.7498674 -4.522733 -0.75185823 -4.543689 -2.709333 -1.8566679 -0.2489225 0.47012618 2.8752475 -2.5597377 5.475989 -1.7384385 -4.1264634 -2.4250064 1.7558634 5.2432876 1.8046514 5.9082856 -1.5507295 -0.09939669 2.5994978 -4.4299183 -6.1069174 0.26416063 -3.5915637 -1.4712167 4.872836 0.46367586 -0.63177407 -1.2076269 5.1846085 5.026133 5.738488 -0.13327685 4.5132504 -0.88558155 2.7440002 -4.4507923 5.1321206 1.2950774 3.8416634 2.6705556	Motualevic acid F is a 2H-azirine that is 2H-azirene-2-carboxylic acid substituted by a 13,13-dibromotrideca-1,12-dien-1-yl group at position 3 (the 2R stereoisomer). It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antibacterial properties. It has a role as a metabolite and an antibacterial agent. It is a monocarboxylic acid and an organobromine compound. It derives from a 2H-azirine.
656816	1.2452706 4.1654034 1.4137359 -5.880144 1.0175314 -4.933977 -2.9779005 4.0663 -4.8993473 2.6409574 4.5973988 -8.868287 -0.2780756 -1.4149001 -2.1380157 -2.7830358 -2.406248 2.3379993 -8.904171 0.6309444 -5.4515233 -3.91977 -0.7388585 -9.567899 -1.8271651 6.1097245 0.27703384 5.3076396 -4.058115 -5.0457544 1.6302537 -4.0500054 -1.1241701 4.576282 5.934104 4.341241 -5.071855 10.024387 -2.5891607 5.242348 -2.5153964 -6.9537787 -0.86822605 -1.8326188 -7.633807 0.31432396 -2.4395032 3.5408347 -0.87143314 6.4295945 5.013321 2.6171453 3.609202 3.6584537 3.193276 -4.6998134 2.7552536 -0.44397613 -0.21435374 -3.427894 -2.145506 -9.024494 3.466139 10.344771 3.4765506 0.8017936 0.7133511 -0.24311553 0.2185115 -0.8716358 -0.3054958 -0.23095846 -3.7341714 3.7707093 -2.3586879 0.62156713 -0.3755813 5.0153303 0.60843605 1.5808239 -6.215284 -1.6173972 0.70354265 5.596284 2.54154 -1.5563157 4.33377 2.801791 10.168103 -3.506846 1.585244 2.959073 2.7779279 -1.0912308 1.5052435 1.332807 0.20925933 0.76417416 2.5884767 5.5503793 4.9714885 3.9798567 -3.9524097 -1.5919526 -5.0123186 2.4109933 0.60049736 3.966818 1.8243263 5.6146746 -3.6851847 2.4834523 -6.1864114 -1.7510301 2.5597873 -1.8816671 -1.448527 3.3376923 5.164447 7.4985147 7.7791944 3.7436564 -7.377862 0.1948813 1.6036936 -9.082471 5.367702 8.916918 0.019195884 3.1098447 8.865776 -3.642933 -3.0947297 3.5462165 6.045574 -2.3985124 2.2185094 2.2983086 11.40784 -1.5839165 -5.4880466 0.6910074 1.2224982 4.2020936 9.51029 -11.2142315 -3.8492599 8.359463 -5.9240994 1.8450297 2.7870417 -0.040961027 -6.33104 3.0399368 -3.524387 3.084023 5.3824153 8.209601 10.39621 -0.65406674 -6.464741 1.0546947 -4.4196763 -5.9629607 5.4926105 0.7232166 6.409706 5.4939756 -2.2389433 5.6684256 2.1445215 7.65896 -0.57682985 -0.35495633 -2.673721 -0.38512856 11.558041 5.3889503 -9.830842 -11.416898 0.2141556 0.114885956 -4.672158 1.2181505 6.478686 3.2627735 -0.16209 -0.068145104 5.4888434 6.8350463 2.3875456 9.532447 -2.655732 -1.0444744 -0.21826783 2.1410193 0.55288815 5.0420656 3.428171 0.35710096 -3.887716 -0.47181922 3.3152757 2.487597 2.9595108 -5.6010284 -0.32588756 -0.19274762 0.46306401 0.600075 -1.35452 -0.7600552 3.0495787 -5.289552 -0.8519979 0.73826975 -5.232687 -0.16322905 6.795752 -3.5512354 -2.8123512 3.1801958 -2.836921 4.3061337 -14.031557 1.1870275 -4.9662695 0.22703141 -5.646771 6.223254 -0.0542572 1.952975 -4.357857 -2.9435952 1.5799725 -0.57361263 8.145968 0.7526174 -3.7231333 0.102197215 -0.9373213 -2.8949847 3.0751672 -1.9674677 4.476501 2.8385007 0.26939568 -2.7124133 -3.1767247 5.267653 4.928362 0.07598436 -0.84225726 3.017448 1.4349641 -2.6760306 4.1574936 -6.1509986 -4.944791 -1.5839145 0.953124 -4.4861813 -0.08810067 -2.675621 5.0602407 0.44975245 1.9348032 -4.1217604 6.4311776 -2.6758814 -3.22783 -2.8863451 -0.843593 0.38192564 2.9184825 8.414089 -2.6604252 -3.6148005 5.363089 -2.7849429 -3.83315 -1.3313826 -1.7851114 -1.255682 8.125337 1.6999484 0.347198 0.41157454 5.573651 3.8554978 6.402298 1.1334844 5.8935366 -2.1928031 1.7565694 -7.783613 2.8353467 0.16894402 3.1234164 4.30557	Hexadecasphinganine is a sphingoid obtained by formal hydrogenation of the C=C bond of hexadecasphingosine. It is a sphingoid and an aminodiol. It derives from a hexadecasphing-4-enine. It is a conjugate base of a hexadecasphinganine(1+).
446596	0.97433406 6.168392 0.12419194 -5.629801 -3.6669304 -12.567884 -3.8430958 2.3460743 -0.08995411 4.9738474 4.498558 -10.63074 -1.8367686 2.5286872 0.58854234 -3.6402614 2.314845 -0.9640534 -17.946444 4.8392467 -6.661098 -9.8243065 -7.485218 -12.214462 -8.325944 5.2380457 1.6772105 13.576133 -3.3198614 -6.808261 3.528262 -4.856102 0.9081285 8.94378 13.53937 3.6903605 -5.420157 11.471358 -2.1780717 5.343514 -7.861903 -0.28144196 -1.2600373 -2.222457 -7.679856 -2.4187353 -0.11395024 3.8108573 -2.1801255 13.931257 9.59038 -1.4826927 6.254327 5.7705584 8.773832 -1.7964565 0.74697655 3.6631536 -1.2805216 -3.7906847 0.3538547 -11.83724 0.81745064 13.628679 -1.4723731 -0.48978564 5.977901 3.2183328 3.9333909 -5.426855 0.43389058 4.8145432 -9.220885 3.1749804 -0.2972573 -4.144587 -11.3667965 10.487022 1.6831167 3.914112 -8.960648 -4.8495507 -2.828797 6.576509 4.328915 -4.0853925 4.047643 1.6415267 13.702382 -6.197462 -0.19517565 1.6548816 3.4046254 2.0737543 -2.573644 0.46562278 4.411395 0.037249655 1.2143567 0.14125583 7.6184177 -1.411649 -10.250592 -3.061553 1.0561557 4.101472 -1.9114637 -0.07384793 1.5422786 8.570393 -4.327001 2.1562424 -7.200015 -1.8468487 8.802969 -5.4416327 -3.4218311 6.14944 8.6087265 10.8157215 9.074456 4.05949 -8.320168 -1.7638093 4.9778085 -19.817951 14.360633 12.503287 -5.5769577 6.5716176 7.8809514 -2.443155 -10.603658 9.40086 14.640038 0.81144786 5.010255 2.7953277 18.482275 6.8684473 -6.415683 -0.14506954 -0.15188316 7.518683 14.656371 -16.598879 -5.797212 12.82814 -10.004225 0.70709884 2.5618882 0.9193516 -12.021743 4.521756 -0.40445083 2.9067383 12.817699 11.204702 18.046043 -6.0170507 -16.733927 1.9392624 -5.5364404 -8.387433 5.3886285 -1.951021 17.49444 11.165873 -8.290187 2.7034123 4.0464697 12.368719 2.8988917 0.69322133 -5.3627386 -1.3277184 14.084102 11.903831 -10.078845 -8.237988 -2.742785 0.35835326 -11.356198 1.2683545 6.930658 1.6197599 -0.5127337 -1.4920717 4.1354833 5.4590807 6.0824156 10.070532 1.7457036 0.5619391 0.5093207 3.440765 5.6936445 4.9234467 4.6725507 1.9777422 -4.494817 1.435433 4.484122 11.447188 2.5448735 -5.406024 2.2317665 -0.6405288 -0.0017657964 3.7471316 0.99424404 -3.4667907 -0.26638573 -7.804663 0.41998535 4.5172386 -3.5640235 -2.187502 7.1322017 -3.5538702 -0.584365 2.2272267 -6.7444305 7.9107995 -14.080536 -1.6539409 -6.8096876 4.0307984 -4.5110216 5.8291345 2.3561866 3.0618515 -3.7478662 -2.461249 2.667511 0.6944866 10.22424 0.33521205 -10.172981 -4.3173695 -3.0781472 -1.2237006 -0.7675798 -1.0917848 6.4008174 0.87566656 1.3804545 -3.6490653 -5.714594 1.079346 8.722776 1.5248022 -3.7758534 4.372686 2.2791908 2.1811635 5.358827 -10.674001 -6.6761937 -1.2660668 -2.8908193 -8.661975 -0.5777888 -1.3902194 1.8757005 0.39367732 4.027725 -1.4085417 8.120796 -3.1207986 -3.355462 -3.4634364 2.4549186 1.9856416 10.117685 11.941082 -1.7327362 -5.1236005 3.137707 0.39029664 -6.631409 0.7018201 -1.05048 0.5263603 9.1182 -3.5651288 -4.567412 -2.571169 11.341427 4.2926416 9.495573 -2.2944922 13.938612 -3.539308 2.1249776 -14.652984 1.4435346 -3.194343 5.921819 6.83796	Mupirocin is an alpha,beta-unsaturated ester resulting from the formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic acid with the carboxy group of (2E)-4-[(2S)-tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoic acid in which the tetrahydropyranyl ring is substituted at positions 3 and 4 by hydroxy groups and at position 5 by a {(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl group. Originally isolated from the Gram-negative bacterium Pseudomonas fluorescens, it is used as a topical antibiotic for the treatment of Gram-positive bacterial infections. It has a role as a bacterial metabolite, an antibacterial drug and a protein synthesis inhibitor. It is a monocarboxylic acid, a member of oxanes, an epoxide, a secondary alcohol, a triol and an alpha,beta-unsaturated carboxylic ester. It is a conjugate acid of a mupirocin(1-).
54710960	-1.5796983 2.3733208 0.09422162 -2.3264787 -1.717783 -6.2843704 -4.960835 -0.72100437 -1.6065218 1.9971528 8.610915 -6.7327733 1.9551992 7.007922 4.446783 -0.7215494 3.0809197 -0.17072895 -8.265695 5.19612 -1.3372777 -3.1201348 1.6924914 -5.441176 -2.8732011 -0.0010917485 0.854124 8.240947 -1.8357708 -2.8186398 0.99199224 -1.4304826 2.6485865 3.7791646 2.646604 3.9476652 0.5631379 2.4240336 1.4346308 0.20398924 -0.554098 1.7599342 -1.907615 -5.00919 2.8330905 -2.5258968 3.6727579 -4.1056566 1.0329927 1.5912083 4.473105 -1.5263054 1.0200323 2.9395196 0.40780532 1.0038176 -3.0901313 -0.40274444 -1.2843617 -1.8260338 -2.0332477 -1.0032394 -2.6312191 3.065743 -0.07027718 -1.3917365 1.8279161 0.8050885 1.5845882 -0.18988955 3.1648877 -0.033364907 -2.450397 0.38020402 -2.7465625 -2.3339453 -6.673533 7.052531 5.841447 6.1473503 -0.8515511 -3.7838914 -1.3208512 0.93253237 1.6854877 -1.8225495 -5.4314723 -2.3341677 6.544607 -1.8261452 -1.9531212 -2.3650575 2.1528065 -0.019767888 1.4276943 0.94183165 2.2058132 -1.1662238 -2.2420228 0.23966946 1.7075922 -5.2156844 -4.121168 -2.3723001 0.04216408 2.2553737 0.047615737 -4.8981915 2.3701572 1.2086676 -1.5821949 -1.1052483 -4.3155932 -2.4326963 4.73593 -1.309305 0.0093895495 2.4407237 1.629058 3.6476202 4.857936 -1.2876258 -0.14917368 -1.0172261 4.9277835 -6.5503116 4.819095 3.965431 -4.3104978 1.1378611 1.1303275 -0.528538 -7.073681 1.2321597 5.8828497 3.7812343 0.034194604 -2.9340785 4.6817565 5.3322325 -2.0754185 0.12260957 -2.6540802 1.379276 5.7380996 -7.8514886 -3.0260096 1.5108017 -1.9586283 1.124161 2.9389708 -1.4310164 -8.366605 2.1400328 -0.032319114 2.5645976 3.210561 0.30640504 3.0973423 -4.3978753 -4.906725 0.72977704 0.14456564 -1.4494222 6.9160047 -2.7005036 5.146982 5.7000813 -2.8834856 -1.5129758 1.4468309 3.3639045 2.9284246 -0.6045199 1.1218665 -0.5987251 4.3978376 2.5524907 -2.720334 -0.14779072 2.7726505 -1.9992592 -5.6531076 -2.7331004 2.0689707 -1.6868415 -5.3257785 1.9004753 -0.047687493 0.95081675 1.9224542 0.13391241 2.5780668 0.12575692 -1.5711974 1.15739 4.609378 -3.1203122 1.5328574 -0.23096068 1.356802 -1.31443 1.9390061 2.5213454 -0.39655223 -0.82207614 -0.02739489 -1.722923 3.445651 1.2658865 -2.1575053 3.6859915 1.658822 -1.9740543 4.3755407 -0.8498049 -0.12627022 1.6281182 1.2670461 -0.578693 2.7299287 -1.9307724 -5.5903387 1.4681981 -3.760166 0.3107617 3.4800649 -0.58291876 0.39620954 -1.9631033 2.2997339 6.6939626 0.011958107 -2.3857431 -1.4295938 -0.9607505 -1.9259598 -0.70084476 -1.8346866 -1.3295588 -0.3136742 -2.1384506 -1.4306494 -0.55652887 1.1485953 -0.18543002 0.78857154 0.4603762 -2.077199 0.77411747 0.10092999 2.855698 3.06316 0.43931976 -2.3510034 -1.8752115 2.0365586 -2.5561545 0.7143926 -3.8538117 -0.34826288 -5.0178456 -3.024801 1.4253758 -3.6678493 1.689267 0.6217251 0.6249797 -0.10203946 1.0684481 0.8179405 -2.9465742 2.1592534 5.8596663 4.099263 -0.41474634 2.587901 3.3688025 1.8487115 -0.84584224 -7.1874804 -1.1303034 -4.213446 3.86322 3.6919177 -2.069997 3.6672766 -0.3447984 2.9412615 1.0498669 1.3095063 0.77980447 3.7074149 -2.5538077 1.8129411 -2.6133273 -0.36133227 0.0034311116 2.9215071 4.8064036	Trans-sinapate is a member of the class of cinnamates that is the conjugate base of trans-sinapic acid. It has a role as a plant metabolite. It is a conjugate base of a trans-sinapic acid.
160502	-0.055016026 3.6101027 -2.8229637 -0.5331891 -1.3165952 -6.1389503 -6.38841 -1.1172984 0.03853394 0.18350187 6.0220256 -6.601615 -0.26460236 12.521761 5.592099 2.2893717 7.2417855 2.6728475 -8.885353 6.6864166 -3.1073885 -4.8540244 -1.5586426 -5.235221 -0.72277266 1.6262238 -2.9698057 10.857384 -0.27039295 0.0677463 3.6357074 -1.4684145 6.019572 4.9185243 2.3303359 1.6497477 -0.19114882 2.3165126 -0.69418573 -5.0318756 -2.9465868 1.3872732 0.42831916 -6.2559905 5.816716 -6.007566 7.27606 -6.8191047 2.2852244 4.7469296 4.2003646 -3.4735913 4.8190536 3.3671856 -0.5445386 4.694082 -6.10361 -1.080012 -3.8143349 -1.3763955 -2.0103056 -2.644348 -4.408218 5.2186346 1.1978548 -3.8448951 1.8099482 3.331767 -0.94176227 1.9885931 2.3062515 0.6113905 0.5930387 -2.6102085 1.126625 -4.4935827 -7.669304 12.902184 10.867569 6.523759 0.24042027 -3.780445 0.061376736 2.4207754 2.6946366 -3.3251076 -0.5143718 -6.6521587 14.001666 -5.6483493 -0.8873789 -4.569819 -3.2647264 -1.3725377 -1.0892017 4.2183166 -1.4816219 1.0586817 -2.832651 -0.5934243 1.9324882 -11.7956505 -8.324924 -3.5268354 7.4999638 2.7876718 -1.9208483 -5.29606 1.454615 2.3184073 -3.215107 -1.4003742 -0.97368807 0.2800761 9.941366 -5.773341 -0.6083671 -0.933256 4.8285766 6.1266565 4.5599756 1.1714711 -3.9093533 -0.71979856 10.538825 -10.296669 8.410847 5.8830004 -4.8646574 4.742372 1.862195 1.6458454 -10.173055 1.143365 12.626221 6.916049 1.4078959 -1.3058755 3.070572 8.624774 -4.213842 -2.2228124 -0.41002417 5.3239646 4.468494 -5.0850177 -2.5364218 0.2317519 -6.83526 1.9403108 3.7502093 -2.4081504 -12.760033 1.9956892 -2.6168523 0.7616699 7.7961373 -1.2490834 -0.2895791 -7.6160626 -4.735121 0.45895022 -3.6614838 -3.453933 5.1342154 -4.4425845 8.418807 4.8177166 -0.9504396 -4.985896 -2.3799617 2.1257288 5.1942616 -2.603939 0.5820669 -0.78478134 0.23032163 4.4339623 -2.8141754 5.6231265 2.5589888 -0.1541053 -7.962514 -3.8556342 5.2849116 -3.1798363 -3.8116667 2.7613204 0.916637 2.9985368 3.5916893 -0.90908974 2.201112 0.6199019 -6.765287 -1.0019598 4.8284373 -3.4036064 -0.4192415 -0.24400693 5.938523 -5.689125 4.268857 3.0577574 1.5426712 1.1839737 -1.89984 -1.8155141 1.3606311 2.5702097 -0.1940344 5.0413995 1.0805727 -2.530864 5.696007 2.4716947 1.9759146 1.0826889 -3.7907047 -1.0864761 7.229706 -8.29523 -5.3793206 -2.7090573 -4.7310677 -5.321484 4.973215 -4.486181 1.4583243 -4.559613 4.2283707 5.844691 5.363451 -2.0387495 -1.1033839 1.8156102 -2.32839 3.5158427 -0.80396193 -3.1453888 0.16437276 -10.23991 -8.128924 1.1031833 0.0027018227 -2.6810544 4.5673795 1.4419898 -2.8901668 -0.90996784 1.9251801 7.669746 6.018855 2.2130969 -4.004439 -0.1872032 4.9636135 -7.2811465 0.7605673 -6.267166 -3.6136608 -4.663909 -4.6076345 3.7417936 -10.897943 -1.438503 -2.347689 0.7175284 2.4080772 5.557298 1.4522262 -3.7131467 0.10741513 9.986711 9.4050455 -5.63606 2.7576854 3.3995335 -2.0173378 -2.9715998 -13.276879 -6.0907016 -7.513317 7.2578998 5.867928 -7.545108 0.87161505 -1.2620156 7.9687033 0.31262267 -0.5623759 -0.7214189 8.534667 -2.244296 2.1503215 -6.907956 1.6696296 -4.735611 2.0391123 6.3344307	Actinodaphnine is an organic heteropentacyclic compound 6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinoline bering additional hydroxy and methoxy substituents at positions 10 and 11 respectively. It has a role as an apoptosis inducer, a plant metabolite, a topoisomerase inhibitor, an antifungal agent, an antibacterial agent, an antineoplastic agent and a platelet aggregation inhibitor. It is an organic heteropentacyclic compound, an aromatic ether, a secondary amino compound, a member of phenols and an aporphine alkaloid.
5460918	-0.15618268 3.352729 -1.5414959 -1.9638076 0.20415993 -3.72963 -1.8228538 2.346311 -2.7454638 1.7545133 1.8035549 -5.0265055 -0.86140877 0.5800992 -1.7198582 -1.3759619 -0.13156155 -0.49121594 -5.7527766 1.9495844 -2.9505835 -2.9415777 -2.2947748 -2.9665046 -1.9014733 1.5682176 0.9473563 2.8347685 -1.4559817 -2.356466 0.25421962 -1.4759567 -0.48982012 2.8900068 3.854961 2.5171342 -1.2666343 2.3396058 -1.2783028 2.2130597 -0.56709313 -2.0687428 -0.93226796 -0.27931118 -4.1829643 0.976004 -0.8398385 1.2008369 -1.2886031 3.2722216 1.562291 1.0197718 0.7616189 0.4874195 0.60122 -0.38295096 1.3600578 -0.13909484 -0.40928495 -2.4184453 -1.1345265 -2.9751906 4.0358176 3.841553 -1.1792061 1.846265 2.1713102 1.2064908 -0.24196213 -0.3010218 1.4737245 2.4390728 -2.5611823 0.9956018 -1.9734315 0.6456297 -0.956004 2.603951 1.1806537 4.0691457 -4.4189806 -1.1021246 0.60463285 2.5115433 1.2676257 -2.840159 1.4506807 1.4882473 4.5337048 -0.19469696 -0.9888276 0.22535025 -0.7674421 0.4370398 -0.7972827 1.1389664 -1.1279278 -0.8115453 -0.6812239 1.6007264 2.5517612 1.5961419 -1.732196 -2.2126324 -0.4383533 -0.32505536 -1.1334847 1.7585782 0.3769529 0.98472095 -3.1555905 -1.5976685 -3.4172792 0.26322502 1.811193 -1.6331749 -0.08473346 1.9143085 1.7704458 3.213749 2.0376422 1.5230416 -3.488808 -0.05047807 -0.49440864 -2.8649666 3.573943 4.240739 -2.2219346 -0.49015373 4.6298547 -0.35193723 -0.99451476 1.6324719 1.9686317 -2.2647984 -1.3311659 0.30079383 5.1618075 -0.8625934 -0.8817413 -0.71466017 0.8824276 3.1741214 3.91961 -4.3428783 -1.2305561 3.6353242 -3.004456 0.31551978 1.5846167 -0.019344248 -2.9764414 1.4079012 -0.06534752 1.4536504 3.4516037 2.6408005 2.4974954 -0.43624264 -2.4355085 1.1931692 -0.7463659 -2.896729 2.0498536 -1.2039165 3.6850507 1.2164091 -0.3121798 0.16581783 -1.1612747 3.3240526 0.63957804 -1.0730448 -0.6543672 -0.98499876 5.078326 2.0699365 -4.020086 -6.3530846 1.3538488 -0.73397654 -2.997918 -0.60646176 3.493934 2.1546178 -0.26757994 -0.8698567 3.483068 2.2630856 2.7971413 4.0153327 -0.17916676 -1.337046 -1.2337449 1.9129943 0.7805341 1.5008094 1.0126139 -0.744211 -1.7253294 -1.0276636 1.7616737 0.9083049 2.4515247 -0.92474264 -0.2319917 0.27225375 2.2881045 0.7505015 0.4721842 0.75714827 0.07385681 -1.5794393 -1.0083176 0.10920654 -0.7269904 -0.42137733 1.7826862 -1.5634469 -1.0388939 0.85216546 -0.6503488 1.90024 -5.6956506 0.065815985 -3.0682788 0.24542 -2.654373 2.9794023 -0.5305347 1.7857404 -1.5911286 -1.0749866 2.172627 -0.17473492 3.1522021 -0.8114716 -1.1022224 -1.4921879 -0.53919035 -0.07704364 1.2633487 -0.92784566 2.7958386 0.061138853 -2.1792707 -0.7154453 -1.5513768 1.937851 2.5044324 1.1238352 0.3388786 2.7647796 -0.2757801 -0.84267855 2.5980656 -3.3568797 0.22718805 1.3364438 0.7371352 -2.0193982 0.34117454 -1.1766299 2.3616042 0.8738133 3.2604742 0.36064595 2.9774077 -0.62376344 -1.3238525 -0.36368996 -1.0310682 -0.33723593 3.5287445 2.0148606 0.6337709 -0.58857656 1.1598676 -0.6062578 -2.9545112 -1.4461203 -0.71339023 0.5565737 4.149436 -1.1744457 -0.5600704 1.0202819 2.0241368 0.33835155 2.4324074 -0.3352893 2.8994277 -2.027442 -0.98668355 -4.0907526 0.09041509 0.68801504 0.8498568 1.4187101	Purpurosamine C is a tetradeoxyhexose carrying amino substituents at positions 2 and 6 and deoxygenated at positions 2, 3, 4 and 6. It is an amino monosaccharide and a tetradeoxyhexose derivative.
10548300	-6.2410274 1.7095289 -1.4371666 -0.575882 -1.5260555 -8.397902 -7.496654 -2.4906688 0.76047665 0.2961092 12.336145 -11.5582285 -0.2532888 19.957354 9.248734 0.019760756 6.7346096 0.25776565 -16.489521 9.894007 -1.9246573 -4.6132536 2.7464519 -5.8122845 -2.042762 -1.7301416 -3.4254155 12.843765 -1.7199484 -1.7279336 4.094947 -1.4887545 6.1822243 6.207819 2.2261019 5.971406 -0.9675353 3.0369136 2.2795079 -4.178423 1.178734 5.183427 -4.1607127 -10.467782 6.653616 -9.267543 9.046656 -8.982861 5.8716393 6.826613 7.095273 -3.9964366 4.7338195 6.5473742 -0.18402752 3.1446185 -5.483209 -4.6619873 -5.8095317 -3.935899 -5.3694944 -2.779246 -5.5984545 6.7106247 0.33390662 -5.7210298 2.4422786 1.133626 0.84713453 5.8683796 2.8332653 -2.8249555 -0.90143037 2.6591277 -2.5073636 -3.8369591 -10.135979 15.874908 10.22395 11.342301 -2.5312147 -7.0212517 -0.9983888 -0.030591615 3.1692054 -1.2340144 -4.7471743 -6.1227913 15.208033 -3.8110986 -4.672566 -6.0306497 2.6598577 -0.4599092 5.2425165 3.264104 3.9081376 0.30965945 -0.16644858 -0.8752514 -0.086932085 -10.451622 -8.09822 -4.5698977 3.5263305 5.495721 1.6043603 -10.467711 4.2267656 1.5265319 -5.2599707 -2.3105881 -7.797662 -0.23816375 9.460813 -3.3491213 1.2754426 -0.70073473 3.0916023 4.97583 7.3269796 0.91430116 -4.3856826 -0.6481222 10.141278 -11.745842 8.599593 4.853765 -8.794382 4.032704 4.055606 1.6562544 -11.8428755 3.7945259 13.179417 6.71518 -1.3487495 -2.2377293 4.0310135 10.565698 -6.723431 -2.6788414 -5.818859 4.4872212 11.845734 -9.668602 -2.1494975 0.62236536 -5.8379707 2.084876 8.63954 -2.5283473 -17.075312 5.35707 -3.6266155 6.10089 8.369085 0.17645444 3.3687062 -9.922703 -7.6981053 0.843568 -3.3140447 -3.4725344 13.98615 -5.021563 11.923993 9.9593935 -4.5935664 -3.6183996 4.810209 4.2166696 6.2173376 -2.2994404 3.7323017 -2.2203233 5.6790276 4.1013103 -6.0219326 1.0823193 4.8971996 -1.0815226 -7.3471756 -4.8111367 5.103495 -4.17751 -8.266939 5.8486023 1.5741346 1.7695795 1.6150274 -3.1862292 3.029435 -0.6840062 -5.1852546 -0.7261402 3.3823593 -5.8999434 -0.3982221 -1.6837095 3.1981366 -5.745954 4.100252 4.196268 0.5175338 0.1910772 -3.3386276 -0.725586 4.830957 2.9354453 -4.669481 5.9200044 0.25504655 -1.3942719 5.0083146 1.7533768 -0.835897 8.417078 -0.40041113 -2.2566433 5.204215 -9.8836 -6.109545 -0.20026365 -7.8054886 -3.5913699 11.071865 -2.8426623 2.1733835 -5.786713 5.0856495 12.115798 0.89147806 -4.475507 -2.4628277 0.75402987 -2.7910244 0.6112963 -1.7514467 -2.472617 0.6046338 -5.8831916 -4.015332 -1.7912887 2.6614888 -1.0577334 5.537131 -1.1213742 -3.4642973 1.0362833 -2.042861 5.2043157 9.108636 -0.83860624 -4.702284 -1.8832054 0.8015545 -7.810835 2.7634387 -6.565835 -2.6603951 -6.971365 -6.0826335 6.5404577 -6.0600233 0.14036676 -3.7212267 1.741074 -0.39673245 5.8098135 4.7858186 -6.4075375 1.3586043 10.811521 12.759698 -2.9162872 6.6078625 5.7498865 5.536376 -1.8086227 -13.727858 -7.905331 -11.639483 9.520598 8.555282 -5.6310205 7.022995 0.43076736 7.6288476 -0.11400353 1.3532498 1.5469285 11.250489 -5.483264 3.739519 -4.7345767 -1.3623054 -1.7895961 2.9045033 8.641535	2'-hydroxy-3,7,8,4',5'-pentamethoxyflavone is a pentamethoxyflavone that is flavone substituted by methoxy groups at positions 3, 7, 8, 4' and 5' and a hydroxy group at position 2'. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a pentamethoxyflavone and a monohydroxyflavone. It derives from a flavone.
90659829	3.5204186 14.818665 7.967851 -14.760284 5.1064124 -25.3212 -4.6901903 9.945953 -1.6328142 9.026936 10.547338 -19.018433 -5.700415 0.24353212 1.5451765 -9.658917 1.0635159 4.342997 -37.42276 7.649929 -15.179591 -18.616446 -8.135061 -28.6385 -13.057925 17.608702 3.54929 19.319729 -9.759377 -14.121742 4.7021823 -10.676219 0.60444915 17.92335 27.39627 11.247155 -13.647108 33.533817 -3.2786336 13.455266 -13.521805 -16.412691 -2.9571385 -2.0896492 -20.430805 -0.013336569 -6.114678 12.096588 -2.302773 29.537527 18.56214 5.855444 19.074884 10.214559 21.02193 -13.23176 0.30146617 6.066498 -0.9575735 -8.2058525 -0.88593036 -26.876194 3.3604734 27.524754 7.8985486 0.035697006 1.5197514 0.34701657 4.3040347 -11.554336 -0.109198555 -0.12462103 -14.894194 14.876102 -3.766189 -3.3603501 -14.752164 20.153034 0.4370917 4.6962852 -19.906475 -8.854237 -1.885385 16.17761 8.073749 -2.2653825 13.848069 7.5258336 28.7609 -14.623648 5.0526705 11.151206 10.201657 -1.5813813 1.2800785 -6.043561 8.386576 3.3404303 9.428335 12.730913 17.86143 8.977385 -19.835499 -1.3883343 -7.648621 13.599751 2.6276858 6.4069166 8.581282 19.851316 -15.097073 15.355356 -11.111127 -5.993495 14.7582245 -9.929812 -8.961428 11.884503 20.245144 24.727695 30.52477 10.434646 -22.677673 -3.0949268 13.140472 -44.008568 25.317183 26.79765 -8.366968 17.964556 21.137964 -10.269666 -15.304509 19.758741 30.068413 -2.3703845 13.292003 1.9530522 35.83195 8.516147 -19.35635 2.8396285 6.1662335 12.672774 38.589523 -33.76953 -16.560272 33.09526 -26.240133 4.072276 14.28635 2.3209717 -19.274757 9.110365 -11.544124 12.157065 24.329538 27.738338 42.919388 -4.976728 -32.289406 5.874892 -16.71144 -15.077224 20.414091 1.6859212 33.762962 22.566967 -15.478467 13.831345 13.051476 26.380848 2.820044 -2.0628107 -7.802716 -0.10743268 36.004192 19.160072 -26.602486 -27.002895 -7.017185 5.3716893 -17.450148 3.3021438 15.3951235 6.2264 -0.22469944 -7.013936 13.079055 16.66598 9.899749 28.163038 -4.7119093 3.4271083 -0.022065818 9.561175 2.5091639 14.019047 12.479185 4.253967 -10.3014765 -2.556958 10.881215 16.452343 8.272481 -16.323326 -1.8224905 0.49790317 0.1383562 6.80307 -5.875558 -3.8242888 4.0493007 -21.381023 -4.26969 5.540828 -14.660323 -3.068342 19.954906 -13.270111 -8.594433 9.957427 -8.829431 15.97038 -36.758694 -3.4405286 -18.384228 1.775124 -8.569458 18.81856 -0.11445911 4.8911796 -7.724536 -6.8508153 -0.16479093 0.28973505 30.123047 0.8776392 -20.031847 -3.1168466 -5.068674 -9.236431 6.3956966 -7.087928 14.806795 10.516914 4.753508 -11.836801 -9.531886 14.430658 13.793434 1.0052668 -7.0004344 9.578806 9.496014 -0.060660183 12.060029 -25.510872 -19.684351 -5.4090676 -2.3024018 -15.703434 0.623364 -9.023099 12.624673 -4.4378214 8.824152 -8.489805 22.65007 -7.922503 -9.736484 -6.8896084 1.5933553 4.603237 13.858215 34.15976 -8.553031 -12.380808 20.458113 -2.9725375 -8.425393 -4.0784206 -4.284894 -3.3884964 26.026423 1.9957656 -2.8295224 -4.5820284 22.640093 14.723811 18.648224 0.8448096 25.822157 -1.7424262 10.728369 -23.818285 8.621708 -3.5920997 14.68285 11.85947	Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-tricosanoylsphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid.
9565	-2.6602988 5.186772 -2.034679 -4.2463965 4.0720005 -5.5520773 -8.106085 3.7363505 -2.521309 2.3564987 6.37427 -4.829562 -0.42375898 6.9417686 5.307367 -4.219762 -0.20204203 0.38272542 -10.660708 4.4883184 -6.903448 -0.66237295 -1.4758562 -5.3347297 -2.8815086 -0.91919434 -0.56197524 7.2277684 -4.328356 -4.0302496 -0.45314828 0.27332792 1.3143905 4.9720583 0.35001174 4.599379 2.46748 5.6578217 -0.16211006 -2.8853528 -2.9549086 2.1889098 0.7400746 -1.5839589 -4.63165 -3.910923 7.5389466 -4.3728 -0.6434456 4.701054 5.8968925 0.5395711 5.118289 2.3650804 -1.1181222 -0.15025869 -2.6142018 -2.5185502 -5.886806 -3.4325209 0.66025186 -0.61679983 0.50162184 1.786277 -1.9928565 1.1285305 -0.39638004 -1.7753428 0.5567932 3.7099516 0.040070564 1.1609459 -3.3974464 1.1471163 -3.7247465 1.2006842 -6.4493604 6.906818 5.000308 8.229373 1.5261056 -2.4626102 1.719279 1.4068558 -2.7552311 -0.5346736 -0.26268488 -0.41388547 9.779314 -1.5847082 -3.7951977 -5.3434205 -0.4934693 1.1619626 0.7627825 0.72837317 2.81559 -1.7731714 -3.6101906 2.1621652 -3.5392668 -0.72709763 -4.5697284 -1.1986407 1.7262359 0.4728504 0.8260682 -6.111551 0.9924041 5.2986116 -6.581429 -3.2075284 -4.718782 -2.7487667 5.093085 -1.5109564 3.9918242 3.532929 0.32398763 7.156904 4.7446976 -1.8628182 -7.3486595 -2.6062784 8.725782 -7.717888 10.087636 2.1879704 1.003255 2.8521287 6.6504984 -1.6952745 -5.611294 5.9018474 6.015399 3.5037632 -0.77075356 -5.454214 3.7699745 6.257604 -3.4837277 -0.238368 -1.0339932 2.9116657 9.529894 -8.01906 -2.9672494 4.4398193 -7.284251 0.75234276 9.893399 -3.6445 -6.4513006 0.36012426 -2.2780774 0.42683855 3.5316727 0.77221894 4.629577 -6.300481 -2.1447535 -1.3320688 -8.103863 -0.74338347 5.8791175 -4.9939756 8.998807 4.0431805 -4.259841 -2.0535855 2.838556 -2.092198 7.311138 -2.3919792 2.9675884 -3.9073884 5.059531 1.0951891 -4.256415 -2.4902837 4.425835 2.7030058 -2.2704995 -1.5377984 4.96346 2.1458979 -4.675163 4.462458 -1.6778015 0.36389482 8.513571 0.029640354 0.24042949 -1.5681574 -3.087085 -4.8722916 0.3729256 -0.84522295 0.42396587 -1.5277346 -0.005801998 -8.675137 3.2927454 5.4930964 -0.16694166 3.4363205 -0.9193342 -0.017646372 5.975895 5.7324386 -3.0428457 4.813576 2.0869422 3.4939353 3.8138716 3.9959152 -1.949018 4.080583 -1.9526534 -1.0043539 1.6814528 -9.159652 -8.068497 -1.9915409 -6.7939677 -1.8552022 6.470275 -1.9710282 2.5879366 -2.2727957 -1.9240854 9.527733 0.8521279 -3.378991 -0.89843917 2.6293259 0.74608976 0.51151645 -0.024732608 -0.10671404 2.052113 -3.30319 -2.1103144 -2.052709 0.0070406534 -0.301012 6.357307 -1.910998 -3.059434 1.1709337 0.40413505 4.697612 7.901496 -2.0155582 -6.9041405 0.13297936 2.4537652 -5.545839 0.24289185 -4.887655 -0.49567628 -2.9100418 -3.8093946 3.4495096 -1.601455 -2.7629576 -3.7632477 2.7229025 -0.524843 4.1360493 1.5646344 -2.2191586 3.5158155 6.518864 12.075452 -4.5837173 2.2795954 0.51564723 2.327915 -0.47288266 -5.0800157 -6.8220377 -4.566704 6.2090254 7.745281 -3.9521325 6.0968018 -2.005297 4.440496 -2.2249382 4.851985 0.7308713 5.906826 -3.576813 2.3118227 -3.9282007 -0.67739844 3.0283186 1.136672 3.7808623	Glymidine is a sulfonamide that is N-(pyrimidin-2-yl)benzenesulfonamide which is substituted at position 5 of the pyrimidine ring by a 2-methoxyethoxy group. It is a hypoglycemic drug used for the treatment of diabetes mellitus. It has a role as a hypoglycemic agent. It is a member of pyrimidines, a sulfonamide and a diether. It is a conjugate acid of a glymidine(1-).
131953086	9.926291 10.294562 -0.26937985 -3.0000973 -8.216971 -11.9825535 -4.3711395 1.4111948 1.2509766 13.125637 6.678306 -8.423317 -3.1303618 15.9121475 2.224611 -1.7496712 15.891049 -3.31717 -14.843089 9.044549 -12.210425 -10.225983 -11.569115 -9.667859 -13.42569 3.2698615 4.161421 21.738525 -1.6786913 -4.887279 0.5057129 1.6649696 0.26880682 11.632174 20.521812 -0.014171928 -0.16885124 5.757019 -4.333892 2.954936 -8.717856 -0.61654365 10.981607 -0.80991584 -4.6548223 -2.686732 4.2668123 -0.6061918 -3.596521 10.650817 10.319305 -2.6157558 9.107047 1.550165 7.4351764 7.8238354 -0.72983575 6.842035 -1.5049127 -1.1838859 7.0250263 -10.706669 -3.6868944 13.188398 -2.317812 0.0068772733 4.1003423 4.4222074 3.8325589 -8.82316 -0.7464814 5.623794 -9.350807 -0.021370739 3.750382 -7.2235284 -11.0660925 17.64701 6.3282857 5.131883 -7.370293 -4.8552074 -1.4347306 11.268324 6.019144 -7.406062 5.5883474 -2.743623 18.64894 -8.437071 3.3175688 -2.7522 -2.8481383 3.5764863 -5.4453177 3.6163018 1.5091559 2.6762228 -2.777936 0.06318793 6.772077 -8.864414 -12.503985 0.921136 5.835517 7.252264 -9.252029 -2.390893 -1.3142084 10.793681 -11.675913 4.2869 0.40589088 -4.6600614 8.152723 -9.282035 -4.9235487 0.3578129 12.592742 13.437461 8.211103 3.136449 -5.9648986 -4.9348416 7.6214094 -20.47817 16.841276 9.216968 -8.348691 12.871538 6.393336 -1.850628 -15.580085 6.6203 17.413792 3.0958548 7.5376387 4.5703173 14.673379 10.9454565 -11.36617 -0.5676958 5.5758243 10.496029 11.965023 -10.499448 -10.525213 13.661049 -9.650651 1.3414549 -1.1367601 -4.0757575 -12.163146 6.388815 4.2205706 -2.0517943 8.0327635 8.845692 14.374781 -5.6044655 -12.7051 5.6007786 -9.253475 -6.8829527 -8.134364 -2.510917 19.500038 7.502452 -5.865033 -1.8760328 0.86396134 10.347564 2.51041 1.3083736 -2.3430285 -3.161898 4.4783025 12.153452 -4.4691043 2.7219667 -0.07430877 5.081643 -10.08446 -1.5180588 5.2065406 -3.014877 -1.9808499 -3.461456 3.4449754 4.0653358 10.540377 10.68234 7.402732 -2.8599722 1.2480221 7.8378844 7.0975933 -1.0399245 3.9887388 6.362416 4.069409 -1.0970294 8.855407 11.652396 3.9309843 3.8068643 1.3814843 -3.7123415 3.0159252 6.3431334 2.3440623 -1.3903065 -5.9934006 -6.1028404 1.9470252 4.924765 -0.28615788 -7.232202 2.9852738 0.12968385 5.046789 -4.8566613 -4.695321 4.0039787 -7.1784782 -10.823636 -8.020775 -0.09422843 0.4048267 7.1363907 0.99199533 1.3564394 8.514016 -0.7022222 2.5564463 2.5727625 9.21003 -0.8198373 -4.37761 -11.870635 -7.325723 -6.161453 -5.3315372 -1.0799797 -2.1866455 4.911869 2.1179025 1.6574204 -5.367783 -3.6119297 6.2061296 7.4945116 -1.6048971 6.4189763 2.0738316 9.257244 7.7269716 -12.324559 -3.5956378 1.7028713 -8.400775 1.0608037 -4.7666397 -2.3078105 -7.8703365 -3.380602 6.6497073 -0.5528368 11.017739 1.488975 -3.440366 -2.624455 -0.7512264 10.429486 10.789479 3.32484 -2.9835606 -1.3906919 -0.008187085 -6.4250436 -14.967215 -3.9175937 -5.7999086 -1.2462442 5.5063915 -9.832907 -13.1701975 -6.502659 15.212621 8.379271 6.152766 -1.0212803 19.003698 -0.16980566 -0.75246394 -18.182768 1.6350818 -2.299972 4.1429276 6.331041	Calcidiol 3-O-(beta-D-glucuronate) is a steroid glucuronide anion that is the conjugate base of calcidiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a calcidiol. It is a conjugate base of a calcidiol 3-O-(beta-D-glucuronide).
122198225	-0.47926754 3.067449 -0.7701134 -2.5551841 -0.19736822 -8.614842 -4.9942756 2.6600392 -1.741179 2.9571488 8.696147 -6.354113 1.0583313 4.674029 4.392527 -3.4516513 0.8381512 -0.417751 -8.743919 4.916726 -5.039214 -3.7245133 0.09526482 -6.584595 -1.8086034 -0.82352674 1.6613165 7.053351 -4.9256206 -2.85706 -2.439959 -1.9402462 1.413757 3.7180808 2.2164888 4.299473 0.71077883 3.4494596 0.2862326 0.4340317 -0.8448875 0.8477868 0.32056254 -1.6671073 -0.42828852 -0.12668395 5.179299 -3.4554334 -2.329278 2.4317622 4.9549108 0.9603644 2.2477067 3.9155855 -1.0416082 0.81308913 -5.004133 -0.5052345 -1.6155185 -1.1351392 -0.06317826 -0.07743348 -2.268719 -0.16498628 -2.6722813 1.767607 1.7296904 1.286043 1.6733475 -0.831552 3.6604025 -0.61201483 -1.7516155 -0.4037121 -3.7849073 -3.511422 -7.3977427 6.7528434 6.8767858 6.880273 1.1576381 -4.3590546 -1.084062 0.7552999 -0.092867136 -1.8122779 -5.2608004 0.9290661 5.217867 -1.2107358 -0.7774943 -2.7042613 -0.9541688 0.9733712 -0.32084778 0.066200726 4.5199113 -3.0082722 -4.7771254 2.0386777 -1.0357409 -2.6109996 -5.223113 -0.82845515 0.8908504 0.7598195 -0.73615444 -4.4317346 2.6441884 0.45567128 -4.787238 -0.8487711 -2.3534737 -3.4467206 5.036973 -0.5442534 0.8542206 2.4500465 0.85925186 6.9273973 5.3794394 -1.804023 -2.7111692 -4.3898935 5.4513774 -5.0087 5.094309 3.6082246 -1.622787 0.9452865 1.814056 -1.5599341 -4.886596 1.3693855 4.0389986 3.1176896 2.2718098 -5.495344 3.9893315 4.7624235 -2.0455568 0.7054898 -1.4463876 1.3893279 7.9359956 -5.690787 -3.194462 3.19105 -1.2226391 -0.27947003 4.541676 -3.13497 -4.8834167 -0.9901796 0.6453358 1.5225364 2.3615074 -0.19806474 2.2772336 -2.7478461 -2.8551898 0.9162483 -1.2443298 0.36476845 5.6341953 -2.9711993 5.289824 3.1942239 -3.8192585 -1.7948705 2.1565785 3.0432081 4.045765 -0.89097226 0.04805371 0.015376225 6.126581 2.7762501 -1.6468867 -0.45951867 2.9293187 0.6848911 -6.5877185 -1.743726 1.2560472 0.55290234 -4.339203 1.5419292 -0.14617315 0.6894352 5.1006207 2.4059064 2.6822457 1.7373059 -2.808047 -0.6301028 6.1439724 -1.0445253 -0.020322151 -0.9899194 -1.5488601 -5.6798773 3.1548843 4.066566 0.52667665 0.6868834 0.5595107 -1.8834276 4.6792145 2.8199816 -3.246735 3.4255345 0.9514168 -0.64839566 4.641263 -0.80983055 -0.6375605 -1.3331947 -0.4303131 -1.4453782 -0.16467439 -1.9813641 -7.1665497 0.9744352 -3.1699111 -0.43650636 3.143496 0.9898875 1.615152 -0.84820575 1.3445365 7.9504447 1.3222609 -0.59971786 -1.8718885 -2.0784307 -0.2869563 -0.653183 -2.7567692 -1.590391 0.62908596 -3.3784063 -1.5243702 -0.5595027 0.5139201 -0.08049874 2.8443863 -0.1805022 -2.819719 1.0026749 0.78273314 4.0171685 2.2955723 0.29806125 -4.372603 -1.7236025 2.9138591 -3.338168 0.86002725 -4.328984 1.3011329 -4.5166626 -1.5248187 1.2435052 -4.0944476 -0.3238671 0.8195871 1.7722398 0.28039217 2.4230268 1.1910279 -2.1825268 1.7897731 8.382614 5.80637 -0.18736589 2.920505 2.1948185 2.1772945 -1.5828016 -6.8505 -2.4319358 -3.394443 4.712744 5.1602387 -3.7864192 4.386635 -1.0073134 4.748141 2.495927 4.070279 -0.3736509 4.005537 -2.0177681 1.4576716 -2.610085 -0.021545932 0.29222423 4.4368014 3.6980379	Caffeic acid 3-sulfate(2-) is a phenyl sulfate oxoanion obtained by deprotonation of the sulfo and carboxy groups of caffeic acid 3-sulfate; major species at pH 7.3. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a human blood serum metabolite. It is a phenyl sulfate oxoanion and an unsaturated fatty acid anion. It derives from a trans-caffeic acid. It is a conjugate base of a caffeic acid 3-sulfate.
81134	-0.47465304 4.4253345 -0.24604017 -1.2872491 -0.22454433 -5.6939344 -4.108454 1.3722498 -0.69064736 2.1369708 8.375124 -5.940159 1.4374249 6.397592 3.615881 -0.49202147 2.1097367 0.3054719 -7.0174184 4.035552 -3.0943515 -4.1789165 0.6316683 -3.4660864 -2.8492844 -0.5627867 0.023674488 6.033363 -1.709016 -1.9526436 -0.5269939 -2.2287326 2.404502 2.6622114 1.7281435 4.73792 0.6472461 2.8879836 0.9391339 0.92212653 -1.224966 -1.1459851 -1.2497754 -3.2323534 1.8372447 -0.11347103 5.7149615 -4.0064316 -0.2290905 1.4817545 5.09621 -1.5703378 2.2706075 3.103848 0.5434617 0.47466877 -2.4878037 -1.3162742 -3.2657256 -0.40158796 -0.8094943 -0.53653246 -1.1444676 1.1605628 0.5101182 0.21496579 2.3952487 2.1500278 0.77823097 0.06727385 2.1993866 -2.195954 0.18558468 1.4081508 -2.162863 -2.9446766 -3.7601163 5.4849095 7.0784607 3.5082958 -0.41816166 -5.0735025 -1.3810818 -0.16299894 1.2942674 -2.3849404 -2.794634 -1.3715751 4.7380857 -0.2989627 -1.63231 -1.509923 0.55284256 0.38791668 0.0108165 1.2644782 3.2528284 -1.5468963 -2.139649 -0.041005775 0.3438189 -2.8501344 -3.5960796 -1.7109765 -1.1970167 0.5451798 0.18535767 -4.748791 3.8650167 -0.74192387 -4.9539924 -0.9974688 -2.1324973 -0.28503317 2.5168686 -1.3402994 -2.0196824 -0.27037326 1.0972424 3.7258787 4.340964 -0.23525639 -2.7556458 -4.0442543 5.332153 -4.559845 4.515106 3.073088 -3.1584053 0.6166597 -0.5647793 -1.987112 -5.254407 0.7452366 2.9588616 3.4177582 0.6818189 -5.1135306 3.8883247 3.9881115 0.0022370964 -0.81698775 -1.951246 2.8321443 5.678356 -3.7127628 -0.9668798 3.4014869 -2.1642616 0.07326704 4.1631136 -1.5762368 -7.503408 -0.6060349 0.13123822 2.5059245 3.5389302 0.024748936 0.5330763 -2.115149 -3.779319 1.6093676 -1.976674 -0.57537043 5.0578656 -2.2671921 4.7800174 4.227738 -3.4952037 -4.17492 1.697158 2.5529947 3.6902232 -3.208131 2.676596 -0.7727791 5.076095 2.1619723 -2.6572642 1.286025 1.7929099 -0.90244794 -4.941696 -2.7501957 1.3135762 -1.1184876 -4.622347 2.252499 0.43699485 0.19867565 2.7907465 1.313002 0.7833349 -0.6517042 -5.078936 0.35050935 2.3325744 -2.46144 -0.39419138 -0.66529614 -0.8988479 -3.5102327 3.1856763 2.3625786 0.18178304 -0.21894512 0.17285284 -0.8149397 3.5636904 3.1831038 -2.4286094 3.9035423 0.23690365 0.04284808 1.859697 -2.3811915 0.36085212 1.2383126 -0.37206495 -1.5119785 1.7874928 -2.54847 -4.0164013 -0.62324494 -1.7944437 -1.3782475 6.6457486 -3.4562972 0.77233887 -3.9925103 1.4664993 6.2732 1.147582 -0.6634411 -0.043185115 0.45900372 -3.2104192 0.34071365 0.7596713 -0.26565403 0.89375615 -3.545574 -1.8759441 0.030431941 1.8771491 -0.07142165 2.46999 0.96121824 -2.5650442 2.5923686 -0.49291372 4.574684 5.007536 -0.9428073 -3.905762 -2.9360693 2.5232472 -4.250776 1.4383087 -4.0811067 0.8498477 -4.2006326 -1.5678126 1.4122984 -4.2391534 0.25887454 0.31716204 1.8356721 1.936565 3.1519866 1.9490359 -1.2173045 2.7622254 6.286384 6.138656 -2.1304286 5.035886 2.919963 2.8115895 -0.8421359 -7.2633166 -2.8831217 -5.261743 3.570318 5.015358 -2.9454954 2.4929607 -0.4902051 2.5280921 0.30725598 2.717248 1.7382885 3.6700537 -2.2827086 3.3233376 -1.0369728 -0.5141804 -1.0588636 2.2603827 2.1796186	5-nitrovanillin is a member of the class of benzaldehydes that is vanillin in which the hydrogen ortho- to the hydroxy group is substituted by a nitro group. It is a member of benzaldehydes and a member of 2-nitrophenols. It derives from a vanillin.
14131409	-3.6417415 8.872155 5.427512 -0.71228385 0.7687912 -25.33184 2.886587 -0.78608125 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233934 6.311497 -3.5097754 6.7408 -11.17285 -29.855234 14.134892 -7.050888 -18.814169 -14.158137 -6.500392 -10.976693 2.816549 3.4184935 7.470147 2.0028825 -7.3593216 3.0551581 -2.343244 4.1032004 11.104006 21.169403 0.1931395 -6.7915707 12.531483 3.3900175 0.27957863 -14.058363 4.786516 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463825 26.483076 8.889223 -3.8604295 12.765242 1.8578576 18.888319 0.1369295 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356169 1.5735579 6.6827927 -7.780188 -0.2158545 5.5155535 5.3411765 -1.6555718 -9.703211 1.2744743 6.075592 -12.320817 5.235711 0.20912445 -8.515175 -20.865133 13.982514 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.53196 6.787878 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194477 -0.50835365 -0.63993907 4.3442273 -1.9256668 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918539 -17.53771 -0.68950176 11.661287 5.1059155 -1.4943489 2.90046 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071708 -23.878445 19.86718 10.223584 -15.570824 10.235924 -0.11029613 5.890707 -15.353362 20.516405 26.683113 5.5546026 6.699165 -4.364279 19.973495 17.067009 -10.59051 0.04394277 5.359038 5.687135 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367555 5.1148357 -12.43861 5.0127115 0.21614589 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320934 9.814903 14.101135 10.698382 -3.1319087 -4.1172023 0.9727206 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.7911217 -12.452092 0.3119548 1.3533101 -4.8303947 4.324677 -10.554864 4.408814 -1.2951686 8.643358 6.6898656 2.99246 8.53321 0.7398002 9.830165 2.3937423 1.545279 2.6700692 2.857987 1.4173589 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276876 -2.8442123 0.7935835 -0.20725223 10.26616 2.808643 -2.8236966 -9.599147 -4.775314 -6.601723 10.4386015 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474777 12.499078 -5.117874 -12.324971 -11.976736 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162159 13.570319 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682804 3.3170166 1.9003752 -8.680937 -3.494672 -2.4131582 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934175 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.244109 9.2020035 6.911906 12.634851 -2.559824 1.4023806 1.0362087 1.3544112 1.3557962 19.317888 18.253464 -1.7847242 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369173 12.695848 -11.488305 -7.423477 -4.9910636 15.461267 4.7435975 6.320052 -7.4914584 22.012423 -1.8381581 5.521445 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp is an amino trisaccharide consisting of 2-acetamino-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a lactose and a beta-D-GlcpNAc-(1->4)-beta-D-Galp.
122164837	-1.70274 3.2287061 -1.5043617 -1.7113616 0.45005128 -7.8903074 -3.3790615 1.3280498 -0.7069775 1.368702 4.7349687 -4.034434 -0.05096619 4.864128 3.474332 -2.2682064 1.172933 -0.2154178 -7.6655793 4.6641407 -3.8490825 -1.956258 0.22735743 -4.568211 -0.43753165 -2.7250576 -1.1197206 4.810982 -3.633779 -2.0838559 -1.216547 -0.8040182 1.19954 4.1645427 0.020995103 3.8062744 -0.4068954 3.3551228 0.21063247 -0.2092738 -1.1410772 3.0949252 1.2424498 -1.4639848 -1.4488381 -3.0190938 4.325793 -2.370742 -1.2966135 4.5965977 4.293401 1.161396 3.4725542 3.1963906 -0.40850687 0.97971797 -3.7329235 -2.4185846 -2.751523 -0.98995924 0.21046637 -0.7409322 -1.5565948 1.1732074 -3.0441945 1.3465036 0.5643194 -0.2841285 1.557437 2.095309 0.99157286 0.815968 -0.2704484 1.6106137 -1.9694436 -2.6867921 -6.4493184 5.60584 4.13291 6.1488214 1.1954361 -4.0181885 -0.26044717 0.6301999 -0.30591428 -1.9778279 -2.481936 -0.00818035 5.158598 -0.676087 -1.150977 -2.7165818 -1.272665 2.9615283 1.4907649 0.2902839 3.8594055 -1.9783485 -2.759548 0.13729373 -3.3502781 -1.4983634 -4.6388836 -1.1128806 2.067253 1.1676286 -1.104066 -5.9402366 1.0813297 2.1672263 -4.468445 -2.391272 -1.9340522 -1.368076 3.7461636 -0.77645344 2.9540248 2.107938 -0.56253105 3.88082 2.3036177 -0.65678895 -3.6592078 -3.6903644 5.242614 -4.075389 5.112354 1.4839989 0.02782783 1.7821136 2.9739304 -0.026377767 -3.7984052 3.693514 2.5164368 2.2003741 0.3881318 -2.4181974 1.8263565 3.7403972 -3.0967565 -0.12162769 -1.3984532 -0.1047999 7.940791 -3.5036776 -2.4046094 2.5866113 -2.6176753 1.4297551 5.641858 -3.1575727 -3.058052 0.2013353 -0.34760582 1.5772443 2.898225 -0.14097084 2.9462812 -3.1752734 -2.197892 -0.4431077 -2.761886 0.15286544 3.1384704 -2.4199238 7.2784004 2.7637515 -5.1145387 -1.8884759 3.3579354 1.7078259 3.677063 0.26493883 0.9719009 -0.9537734 4.8996863 2.8934307 -2.7861545 -1.0768806 2.9164462 2.4127712 -3.955028 0.054126903 2.2738953 1.073985 -3.9479434 1.5911399 0.12890229 0.8069504 4.597414 0.2495991 2.1255605 0.00037187338 -2.6703365 -2.7453701 4.868723 0.5622018 -0.6936253 -0.91036516 -2.5300455 -6.152368 2.8563175 3.751147 1.3635342 2.3889735 0.34411675 1.219173 3.8386097 4.4073057 -2.7693944 2.2131593 -0.19783942 -0.06403792 2.9117217 1.6617352 -2.0143354 0.37278533 0.11297703 -1.8187221 0.34495974 -3.3133779 -5.428623 0.2891499 -3.4840448 -1.2637898 2.9896502 1.9859248 1.7300199 -0.5403935 2.081045 7.2535357 0.14374724 -1.147413 -1.5020167 0.5525189 0.6718926 0.39435408 -2.7944043 -0.8318797 0.36910912 -1.3541151 -0.9119203 0.40352708 -2.190156 -1.7615863 4.186547 -1.1917199 -3.1705701 0.58315945 0.45779648 3.4646964 2.3223343 -1.373317 -3.4431632 0.38584366 1.0352246 -3.0301874 0.6840644 -2.7570271 -0.7796701 -2.1089413 -1.2682372 1.5451009 -2.9908795 -2.612074 -1.4527979 1.6264759 0.17011961 2.5911574 0.9907978 -2.6374624 0.78744304 6.541092 7.199344 -2.1469972 1.4274434 0.72436565 1.997546 -0.672882 -6.360404 -4.377686 -3.7066352 5.331901 4.4591894 -3.373082 4.6506767 -1.4082067 4.672647 -0.29238275 4.1059365 -0.6537644 6.363042 -2.4559188 0.48658526 -2.9342248 0.024091542 -0.92352736 2.9899886 4.3975534	Methyl-4-hydroxybenzoate O-sulfate is a benzoate ester that is methyl-4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. It is a benzoate ester, a methyl ester and an aryl sulfate. It derives from a 4-hydroxybenzoic acid. It is a conjugate acid of a methyl-4-hydroxybenzoate O-sulfate(1-).
5484238	-2.8512309 3.9736795 -3.8193913 -3.0258 -1.9626738 -6.9751296 -7.723684 2.8376775 2.2366102 1.1818441 11.329654 -12.722248 0.56795543 20.827045 9.108783 -2.3467367 10.040769 -0.46076626 -19.341866 7.556842 -2.8677776 -7.923011 2.3732593 -5.188837 0.8807036 -0.74935895 -1.7454562 13.652973 -3.039003 -4.903899 1.103157 -1.2523935 6.4108524 7.5754156 1.9549761 7.069091 0.5071652 4.17147 1.2432579 -3.8571131 0.9824755 3.1284142 -1.5140436 -12.565893 4.495427 -4.45937 11.374169 -6.740982 5.554909 9.272482 7.9113283 -2.8835716 4.3089066 6.9917936 -1.1350586 2.6907716 -7.553014 -7.873396 -4.6635885 -2.8794122 -4.3077345 -3.252987 -3.3533459 2.7040615 -1.2943885 -3.276227 2.5521457 5.844269 1.115169 5.013016 4.9681063 -3.5790045 -0.922171 -0.09937276 -3.8715467 -4.920475 -9.592472 15.606224 12.772358 11.540274 -0.35191613 -6.599647 1.9061184 0.45059928 1.230961 -1.3838743 -2.5966287 -4.638363 13.320124 -5.943785 -4.0557117 -5.3741817 0.52408874 -0.6391296 3.9648151 4.184615 3.3357446 2.9309354 -3.0059848 0.1425353 -2.0396094 -12.992795 -9.821651 -2.0923824 5.7032876 3.1871395 0.8029206 -8.448408 4.9287434 -1.3802465 -7.0777874 -0.71259403 -3.927188 -0.5753779 10.229653 -4.486213 1.0676374 -2.9101152 3.9873466 8.128161 8.313622 1.4824405 -6.195256 -4.793576 9.34715 -11.19808 8.100401 5.4296513 -7.568567 4.9848285 3.8205266 2.647871 -11.905181 1.7761321 14.495229 7.807378 -0.778251 -2.0956476 5.769909 14.646446 -5.417197 -4.734307 -6.2915297 6.2146626 13.549176 -9.053189 -1.841091 1.6485553 -8.664271 -0.21716191 8.688525 -2.8119428 -20.995962 4.3941655 -4.379734 4.3633623 8.308025 2.387991 -1.1993539 -10.328933 -5.091365 1.4495132 -3.3332682 -5.3406534 12.901527 -5.671689 11.818404 8.767396 -4.2575803 -5.1394596 0.7052117 4.5063024 8.221969 -3.4155984 2.1893902 -2.2419074 6.56966 3.742478 -3.1908221 4.687565 5.803917 -1.3914669 -9.433699 -4.487666 3.5317047 -2.909782 -8.888139 6.78747 2.0432389 3.2780833 2.975256 -1.4165578 0.62129915 0.35719278 -8.035749 -1.7869403 2.2526271 -5.7580805 -2.2341146 -2.1327834 2.0421925 -7.4986134 2.3774657 4.4453597 -2.214497 0.3910651 -2.745006 -3.9028656 6.297452 2.9525456 -3.7710218 8.471113 -0.4414215 -0.26573062 3.5678353 0.49445412 -0.25054953 9.7682705 -2.0140634 -3.9109764 2.940488 -10.631677 -7.3837276 -1.8399451 -7.824116 -4.2453012 11.112412 -4.700663 2.7457447 -9.233189 8.18981 14.42015 3.3981252 -3.7809997 -5.5329247 -0.89995563 -2.770893 2.1487849 0.069929175 -4.516705 2.0062418 -8.581082 -7.7590303 -0.59999955 2.294806 -2.0827448 5.3657103 0.71522844 -4.2716746 1.3142512 0.66856486 7.766983 8.011025 -0.20432052 -5.225387 -1.7064552 2.4806201 -6.6352353 2.2703896 -9.602129 0.54809904 -6.4997296 -6.6791725 8.063536 -9.597364 1.7681733 -2.596104 -0.8178829 -0.8672015 7.3163757 5.84544 -5.887878 -0.21325661 12.383465 12.883039 -4.036314 7.1083765 7.0454273 4.8647313 -2.4495595 -14.96473 -8.292727 -9.602387 9.883798 8.762489 -7.3099585 3.942667 0.60954946 11.147164 2.4069247 -0.5636136 1.1707697 11.40335 -5.588649 2.3918805 -5.9164877 0.89418346 -1.7198244 1.6901401 6.8133245	Orlandin is a member of the class of 8,8'-bicoumarins that is kotanin in which the methoxy groups at the 7 and 7' positions are replaced by hydroxy groups. A fungal metabolite, its isolation from Aspergillus niger was first reported in 1979. It has a role as an Aspergillus metabolite. It is a conjugate acid of an orlandin(1-).
50986209	2.286151 15.149512 1.9597217 0.088830344 3.302172 -24.091469 -0.21125013 5.7134657 12.35624 5.938957 4.955762 -9.908854 -9.325745 12.895568 3.3422353 -3.5390944 4.974827 -4.4815397 -26.580414 11.900189 -10.067024 -14.9892025 -12.280503 -4.564404 -12.126233 3.985213 -0.51132977 8.181294 -0.31089616 -8.907205 -0.32040474 -0.19633198 3.2549303 9.686737 18.913477 0.75548077 0.035264075 8.6415 1.3335274 -2.0515904 -11.850866 4.7259374 -2.7601488 -3.0458293 -9.053437 1.3719599 3.2712917 3.6777256 -2.3412979 12.428718 13.84532 -2.753742 9.65228 2.4325786 15.302982 -2.2350326 -4.6015863 2.0776708 -8.292176 -4.5068083 6.735145 -7.811763 3.8877864 5.974937 -6.287155 0.3892066 4.1760254 4.9239006 0.9545107 -6.1713204 2.520811 5.6440334 -13.014594 5.1359134 -0.15884033 -2.445392 -16.716726 11.856996 1.660477 3.476211 -5.6539135 -11.610042 -3.301291 1.9708761 0.20890127 -0.9238579 12.808088 5.6630583 8.999797 -5.7194843 -1.9628878 -4.4867163 1.6326643 1.4104748 -5.1732745 -1.3042105 12.213557 0.5865576 2.1527205 -2.7542465 7.90615 2.547258 -14.942697 -0.98049325 7.325225 -0.12399667 3.1829782 0.040935144 3.9283984 8.849062 -11.235107 0.27095973 -0.07047376 -2.1381946 18.023985 -5.1983814 -2.1781974 1.2000761 13.039315 7.730153 13.337359 -1.5323745 -19.152096 -2.3953502 7.2845454 -17.865824 19.698767 12.2100725 -8.468115 13.59423 2.6737072 5.086287 -13.380826 13.054656 24.852453 3.5177016 10.184075 -2.0787601 15.552849 14.015191 -2.0131273 -1.7017925 3.0931792 5.137082 24.428064 -6.320384 -5.6255884 20.07434 -14.444953 2.5705497 14.482446 2.930897 -17.394373 -0.2570442 -0.8564466 7.3123 19.337664 12.117107 16.89545 -8.1139145 -12.89759 1.1455092 -14.5357895 -2.996062 5.589712 -8.021595 29.789692 6.825657 -12.087831 -1.9885621 9.619682 9.270012 10.414759 -4.761856 -0.36209235 -1.233495 13.903871 7.6756086 3.9805624 3.0953476 -8.415039 1.5245677 -9.014911 -3.580995 3.5816684 -4.7301826 3.9147654 -7.3249 2.3555264 -4.713732 10.7292 6.1789217 3.6309347 2.9799142 -4.2599177 7.506967 2.509812 -1.8860959 -3.7549863 -0.37673053 -2.9211297 -6.246697 6.84074 13.28895 7.954599 4.117246 -0.5350841 -2.307473 7.333442 10.670157 2.7154408 0.6707552 -6.156118 3.6743727 -5.387513 7.820156 -0.7904477 5.1662464 7.632633 -6.2773533 -3.0456717 -12.079565 -3.0387752 6.3574924 -5.812556 -12.283725 -7.7646675 -2.9107308 4.8523517 -2.0321536 2.3855393 6.7055163 1.9185104 2.8354306 -4.0431128 -0.57132035 13.6699505 -2.178966 -7.0295467 -5.7855086 -0.16221756 -5.222425 -4.8094196 -2.6004856 9.62432 0.017333908 1.3383447 -5.7630916 -0.46083367 -3.106145 5.687304 5.1577253 -1.0040127 5.432736 6.1338615 12.656077 -1.610832 -16.116055 -6.6169868 2.0140412 -5.4609027 -3.019019 0.80350786 1.1413919 4.1113358 -4.458266 4.841607 3.400405 5.597912 -0.5900682 0.2864043 5.078541 5.2129607 -3.1196375 18.28073 13.201983 2.5920932 -11.400203 4.189302 6.133249 6.042362 -9.332015 -4.0091085 -0.82099116 9.3778305 -10.325927 -3.008131 -9.22247 6.5829897 0.41528413 3.5844202 -5.0954885 17.248255 -4.677303 4.0181093 -12.937074 -4.9251637 -0.54616416 5.9208856 5.5313	CDP-1L-myo-inositol(2-) is an inositol phosphate oxoanion resulting from the removal of a proton from each of the phosphate groups of CDP-1L-myo-inositol. The major species at pH 7.3. It is a conjugate base of a CDP-1L-myo-inositol.
7045	-1.1424584 3.9956827 -1.4519908 -2.136864 1.9291952 -3.4661777 -5.5868096 1.9875939 -2.4538186 2.5207152 3.1685798 -3.3592339 0.2677022 3.5357387 2.8031368 -0.79125375 -0.06008605 1.0959244 -5.0026884 2.3737855 -3.4080117 0.26905388 -0.8280707 -2.5953238 -1.3007696 -0.73402613 -1.7013736 2.7511306 -0.54434186 -2.84612 0.11675815 0.21896785 1.5138729 1.1704342 0.4356144 1.820651 2.3453782 1.0750043 1.1648748 -0.63104457 -1.2513833 2.15159 1.0137005 -0.5376073 -1.921907 -2.144164 4.740117 -2.4412374 -0.42211708 1.0683779 3.6348643 -0.22847255 2.205291 1.4695607 -1.4030366 -1.05265 -1.0677254 -2.27166 -3.459642 -0.2966998 -0.32721668 -0.39450878 0.41524082 1.08082 -1.2895288 0.16546166 -1.8707023 -0.23353359 -0.93204474 2.0369165 -1.0326922 1.4885583 -1.260182 -0.28286263 -1.3098973 1.3283439 -2.663122 3.089821 2.0634408 3.4031115 1.9713333 -0.90594363 2.6612625 0.31506532 -3.0971313 0.6966372 1.5472995 -2.0957997 3.2433293 -1.6117831 -2.2094967 -4.7542906 -0.11746405 0.18233989 0.5307284 0.6785741 -1.1969366 0.13148166 -3.040732 -0.7242379 -3.138913 -1.8447961 -1.8386083 -1.8027377 2.3789337 0.29778713 0.45898345 -2.372422 0.2341988 1.4339706 -0.95866287 -2.577057 -2.824165 -2.2300885 4.071456 -2.5762794 2.4243495 2.1027222 1.8098912 2.1928391 1.2652948 -1.356839 -4.406526 -0.6554987 5.455548 -2.4304368 4.3415112 2.046315 1.1794447 -0.007001022 2.1995752 0.93153393 -3.9149265 1.0028294 3.97796 1.969957 -1.0792141 -3.9813175 0.32072705 3.179644 -0.19941498 0.14005607 0.08970624 2.9883237 4.4642825 -3.2618248 -0.61386716 0.72672254 -4.692373 1.0112573 5.570249 -2.155409 -6.7133417 0.72061807 -0.6429724 -1.6906241 0.7852596 0.08772437 1.3924185 -5.067274 0.8898525 -0.5473707 -3.5003145 -0.9340284 2.3660634 -2.5622847 5.6121974 1.2512727 -0.0971728 -1.36538 -0.5365262 -3.4725564 4.3801622 -0.7087914 2.8030677 -2.5669992 0.2882053 -2.0711899 -1.8338866 0.55531025 3.8983195 -0.24467951 -0.9545883 -1.1766614 3.7141078 0.06016641 -3.6354802 1.9535412 -2.6633327 -0.90468186 6.8210135 -2.0944479 -1.5546572 -2.2395916 -2.7712228 -1.9887359 0.06277531 -1.0129914 -0.3703118 -1.4466758 2.4725134 -4.7108474 0.9005239 2.1171815 -0.261603 2.10672 0.3090091 -1.2922949 5.076265 2.6413832 -0.3585436 5.0116887 2.7710752 4.334655 2.7230873 2.7494674 -0.9706176 2.2503116 -1.7907442 -1.9270164 1.837598 -8.083739 -3.6741016 -2.7344906 -4.007169 0.9788834 4.716276 -2.6579409 1.6191349 -2.6539721 -0.8187039 5.2120814 1.7135093 -2.0173993 -0.8946222 1.3359575 -1.3473651 0.25589806 1.7298433 -0.33817956 0.25123596 -4.2235007 -2.7681706 0.018432053 0.2631899 -1.1563828 2.599243 0.084491655 -2.5728123 0.48519513 1.3339913 2.3992856 3.4470592 -2.0671105 -2.2760346 0.90252006 1.7487282 -3.284041 -0.9273437 -3.5407484 -1.5971344 -0.6206639 -3.817058 3.5513058 -3.5389934 -0.17540985 -3.1592193 0.28132388 0.035595626 3.236991 0.9287885 -0.16541994 1.9852417 3.7630677 7.040489 -3.1939418 2.9110897 1.6828362 -0.7115828 -0.52419853 -1.8573302 -4.086119 -1.5960338 3.702533 1.2302486 -1.4944383 2.7939682 -1.790349 0.66442037 -2.4533923 1.3190938 1.8320938 2.082111 -1.9062186 0.986809 -1.7142853 0.09995811 1.4571081 -0.4756589 1.2613387	Quinoxaline is a naphthyridine in which the nitrogens are at positions 1 and 4. It is a mancude organic heterobicyclic parent, an ortho-fused heteroarene and a naphthyridine.
11966218	2.1267228 2.5294442 -0.9598898 -1.0406922 -1.8956175 -0.17664663 -1.8197815 0.5019736 -0.95153695 1.048785 1.911876 -0.70051587 -0.020883784 1.3624821 -0.62474585 -0.5267036 1.5390668 0.5442156 -0.30131763 1.6959535 -2.1639967 -1.1229097 -2.5690105 -1.7138758 -1.1870722 0.40296623 0.06602552 1.9534531 0.10025808 -1.1865662 -0.021993551 -0.60724247 0.87802935 2.4290643 2.4509072 0.6321763 0.49592823 0.3092812 0.9944582 0.990871 -2.2199643 0.44685403 1.996634 -0.09105681 0.109789744 0.6561186 1.5292163 -1.7255154 -2.1637354 -0.34966144 2.7462544 -0.48752102 0.99856186 1.884545 0.8700767 1.5844359 0.4622314 0.1221738 -1.8096831 0.42903683 1.3858601 -0.9826449 -1.1614435 1.0834099 -0.5763668 0.84263045 0.3445738 1.10817 -0.1799857 -0.030441374 0.52188486 1.2629391 -1.2983792 -2.9076183 -0.3786369 -0.90877223 -0.9724636 1.662535 2.61003 1.2685062 -1.0708097 -2.6450868 -0.07218653 1.8253754 1.2578112 -1.4405441 -0.5484543 0.07991069 3.1715555 -1.4142404 -0.5545255 -0.6925999 -1.5976175 0.97856915 -1.9771602 2.35209 -0.15853289 -1.2320938 -1.4777056 -0.22122782 1.4305507 -4.092326 -2.574989 -1.467088 1.1308134 -0.4552744 -1.6581033 -1.3260558 -1.2224993 1.7173455 -0.5969263 -0.05239989 -0.15146035 -0.39389652 2.6615336 -1.5512348 0.52280176 -0.55514455 1.9190711 2.0653825 0.83883035 -1.0170643 -1.9064474 -1.2417928 2.4407651 -1.7109478 3.875588 1.2796297 0.3593928 1.7628431 1.1182703 1.2602788 -4.5915213 1.9893081 3.5699804 1.3568578 1.8643728 -0.3762237 2.9232152 2.2154746 0.16771072 -1.1184698 -0.35510507 2.58379 0.043168917 -0.87955076 -1.5610169 2.6087708 -0.14594427 0.54444504 -1.0392379 0.28630188 -2.2421577 -0.9420994 0.3750482 -2.0389671 2.241002 -0.27359584 0.39268738 -1.4903698 -1.6356981 0.14468828 -2.922617 -0.60550475 -0.84168494 -3.4309192 2.5410988 0.8238648 -0.91563857 0.039425075 -1.1839011 -1.2878172 1.8475275 -0.34997052 0.30061772 -0.15002298 -1.162799 1.8257105 1.007473 0.9323569 1.6991987 0.07345482 -1.6544363 0.41701502 0.9791354 -1.4278879 -1.1563233 1.260321 -0.61501026 0.75723296 3.2677503 1.4893358 1.5190244 -0.8169074 -2.4175308 -0.1137366 1.1892288 -0.64133525 -0.10491483 -0.4785839 0.62507117 -0.94362295 0.90730155 2.6476886 -0.09169236 1.6447945 1.6202004 -0.06326546 0.673687 2.793794 -0.20564988 0.80232805 1.0087047 1.0407482 3.6263664 0.120384745 -0.7603233 -2.5868583 -0.69180346 1.3373891 2.3172421 -2.1782207 -1.9695991 -0.22101423 -1.7597308 -1.4749098 1.8319093 -1.6149126 -0.6716961 -0.87392706 -1.6931186 0.34979293 0.80562073 -0.7223126 1.282925 1.3543665 0.404437 -0.031482846 1.0644765 -0.4424228 0.41196847 -2.4780588 -2.9504256 0.4336031 -1.389215 -1.5900189 2.5631173 2.4650614 -0.8723529 -0.46650514 2.147911 1.0621618 1.4726992 0.35890937 -1.2250268 1.1310675 2.4744396 -2.3759344 1.180799 -2.5770028 -1.6571954 -0.007949889 -1.3840857 0.8053662 -3.4944162 -0.9730677 -0.96778446 0.19042113 2.409753 1.2999849 0.1764363 1.4366106 1.8925258 3.6696236 2.205583 -2.473391 0.7038723 -0.862861 -2.4694579 -1.4466579 -2.3149633 -1.6348293 -0.8025637 0.3734735 0.88752794 -2.4668815 -0.5095344 -1.0215468 0.62500477 -0.45819747 2.4628325 -0.35595748 1.728276 -0.1309758 0.05990541 -2.7224677 0.55002505 -0.46365404 0.03889656 1.4557489	1-pyrroline-2-carboxylate is the anion resulting from the removal of a proton from the carboxylic acid group of 1-pyrroline-2-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 1-pyrroline-2-carboxylic acid and a 1-pyrroline-2-carboxylic acid zwitterion.
92150	0.65585166 5.2909293 -3.431497 -2.3788157 1.4164227 -6.1939797 -1.2998353 4.0947185 -3.3805132 4.1223073 3.9781349 -8.177162 -0.13614535 -1.5667192 -1.7905279 -2.3873615 0.18675402 -0.9556637 -9.28593 4.3858037 -4.580352 -3.6430564 -4.380488 -4.208272 -2.8485303 2.4160335 -0.06406601 2.5260315 -4.204613 -4.679209 -0.8889928 0.46959203 1.9151568 4.496203 3.3747485 1.9738098 -3.002556 3.982211 1.1980529 3.9571683 -3.9664438 0.5819302 -3.5297494 -0.104411475 -7.211232 0.7049519 0.092779055 -0.63113683 -3.5575876 1.6017071 3.4045036 0.6801226 0.6755327 2.5293078 4.3195024 -0.6088988 -0.6110793 -0.09199945 -2.4697936 -3.5482156 1.2002885 -4.3396525 5.338643 5.7126245 -2.3363507 3.7047558 2.197819 2.3511994 -0.399334 1.9284182 2.7158751 3.3486295 -7.5988827 1.6495543 -1.8498555 -0.88326156 -3.0717938 0.73933893 0.8267489 5.0052834 -4.2266684 -3.7544062 -3.5745063 4.1902533 0.5790129 -2.7952943 2.0575054 3.396699 5.312353 -0.40322542 -1.2896413 0.8378824 -0.8040739 2.238357 -2.169097 0.27462783 2.4600441 -3.5449436 0.6065863 2.366424 4.4543357 3.5879145 -4.5058084 -2.0980344 -0.3318076 -2.2384973 0.7661429 0.79297686 0.43169057 4.217694 -4.4692507 -0.32758027 -3.7294698 0.86838794 2.4310868 -1.9293841 1.6169946 0.5219313 1.7301165 4.046445 2.3961363 -0.40481532 -6.990639 -0.19401547 0.53195226 -2.9618099 6.4596505 6.711219 -0.19545427 2.3120892 6.051384 0.33315155 -2.461262 4.3401203 4.5666356 -3.0683017 1.1043247 0.34732002 8.751899 0.002536863 -0.91675836 -0.6379351 1.9691538 3.448199 7.980639 -6.6762357 -3.423705 7.4571896 -6.0221653 1.510952 4.225192 -0.09838091 -3.9019966 0.36914438 -0.61644894 2.8586237 6.5646544 5.63054 5.316685 -1.1754946 -4.5656657 0.22452353 -4.2854505 -2.3159647 2.9748974 -4.443096 8.960742 2.638991 -2.4358742 -1.170774 -0.5110423 3.2995112 2.7922146 -0.4843453 -0.2507128 -2.1953044 9.816885 3.6123784 -4.0402055 -6.3530374 1.7944157 -1.6981274 -4.3311667 -1.4154187 5.4553313 3.3489923 -0.5597249 -2.4759448 3.5859208 1.7675714 6.9439163 5.8872895 2.3654974 -2.857971 -4.0996823 3.3200572 2.3914828 1.171812 0.6211014 -2.2875917 -5.996106 -4.023567 2.7355967 3.1681223 1.5263264 -1.0316894 1.7872162 1.8310442 4.488944 4.0597253 0.08580983 2.4291706 0.66384375 -1.0397445 1.8429513 1.5626895 -3.478139 1.1696999 5.6359262 -0.042710498 -2.6155195 -0.41914782 -2.1859202 3.194108 -7.536123 0.072028354 -3.307133 -1.2900791 -4.9450088 2.54731 -1.2599514 2.727396 -4.793463 -0.703534 -0.3623241 2.3520422 3.5913785 -1.7246685 -0.4006947 -1.6931618 1.7057402 -0.46253452 -0.0057961345 -0.23426358 1.3239114 -2.556271 -0.050263964 -1.8978102 0.2691265 2.4019284 4.1881046 0.8395456 -1.0637157 3.662548 -0.7145446 2.986167 2.5939314 -6.066979 -0.027530292 0.52075267 0.65073425 -4.187974 -0.54387367 -1.4387813 3.5425072 -0.4536215 3.2303438 1.8723384 2.855723 -2.37348 -3.877877 1.6746362 3.7617707 -0.7406833 3.2943475 1.7181679 -1.138758 -1.929809 0.3749423 0.038478725 -1.3106935 -4.339063 -1.2728863 -1.4766119 4.811711 -3.1579845 2.4300253 -0.37547588 1.1366853 -1.2410645 4.9459763 -3.9784603 2.4746733 -1.9888371 0.15815394 -4.4010906 -0.09583759 2.8134575 4.0501485 3.248544	N(omega)-phospho-L-arginine is an arginine derivative that is L-arginine substituted by a phosphono group at N(omega)-position. It has a role as an animal metabolite. It is a phosphagen, a L-arginine derivative, a non-proteinogenic L-alpha-amino acid and a phosphoamino acid. It is a conjugate acid of a N(omega)-phosphonato-L-arginine.
10613719	1.4622111 5.507325 -0.31418893 -5.5310326 1.7882261 -9.086913 -7.1779714 4.5645933 -7.5783777 4.6324935 9.785824 -7.5523567 5.7976623 6.8183074 5.073806 -3.77871 4.23358 2.769329 -10.348167 4.633093 -4.2574744 -5.012786 -0.3516162 -9.660814 -0.35128674 0.026729539 3.6419911 10.113958 -4.812215 -4.4964557 -2.1404724 -2.3586566 1.5493202 2.5984364 3.4858313 4.9503894 3.9415379 2.1769633 1.1483283 1.2757413 -1.1753509 0.6957073 2.9127147 -4.249715 -2.3993158 -0.4779336 6.1549797 -2.6901352 -2.1152675 2.419815 6.928887 3.3792794 0.85802287 3.1456418 -3.5212831 -0.98022044 -5.7546573 -3.851819 -0.6427003 -0.53129077 -2.4672387 -0.51937836 -1.7107036 1.9589145 0.031092137 1.9818134 -0.35226744 -0.3299324 1.022266 -1.0099202 3.841179 1.5145283 -2.5015924 1.6966656 -2.906567 -3.313521 -6.996769 7.557826 6.208695 7.5378995 1.1833342 -3.1817715 0.60952455 1.246194 -0.7774123 -1.6074178 -1.9457371 -2.865996 7.793233 -3.1961784 0.9112087 -4.521334 1.958698 0.73375106 0.08445209 -0.5514905 0.1576563 -0.72832155 -8.731908 0.6977686 0.22477272 -3.3906212 -6.2159443 -3.0996764 2.7472322 3.614034 -0.53028214 -4.796548 3.4296618 0.6202711 -3.3655288 -3.9818711 -6.8955803 -4.1278434 5.374314 -3.583412 2.9207995 2.9533079 1.4978822 7.6464067 4.022849 -1.6951774 -1.9043338 -1.8811828 9.000075 -9.21208 4.2939034 8.106741 -0.78390247 2.306011 5.1573277 -0.33032796 -7.207684 0.148405 6.3893714 1.8807372 -2.100123 -4.6825323 5.41362 5.2379494 -1.0486541 1.2622385 1.3095756 4.340519 9.930606 -10.524851 -2.6265428 2.5635722 -6.341934 0.8596561 6.840312 -4.7758675 -10.986549 2.190807 -1.5804896 -0.030498028 1.3580165 2.0607486 3.934199 -6.921021 -4.175089 2.0025468 0.24382082 -4.0790386 8.522654 -1.3143181 8.613735 6.6269913 -2.8960571 -3.104942 -1.0163822 3.9112248 4.6053667 1.2185783 0.888737 -1.504518 7.089159 -1.063878 -6.695311 0.110422775 8.864947 -1.9268241 -9.394164 -2.7192926 4.3941574 0.6688208 -7.742277 0.4537912 -3.0519235 1.880893 8.024243 1.3596104 1.0684388 -2.4523547 -3.0244236 1.642542 7.050031 0.07867256 1.6665833 -0.26855358 1.1200438 -7.834194 1.7630857 1.4880995 0.3745182 -1.99348 0.97315 -3.5594246 7.867207 0.8704673 -1.2151778 6.907478 4.8005943 -1.8412125 5.3526273 -0.5400502 -2.260071 -0.7926421 0.96992767 -4.2538567 1.5666045 -3.5627122 -8.912132 -1.3177297 -8.208216 3.1547155 3.3288126 -0.8107791 -0.6692802 -1.4402028 3.4006352 8.925088 1.7744325 -3.380053 -2.9886036 -1.2020152 -2.1347373 -1.2559675 -0.61739117 -4.1726556 -1.2923642 -3.4588537 -1.6479312 -1.4084228 0.001699239 -0.33229688 0.043550085 0.3564011 -3.9997187 4.614272 2.7717528 6.67844 1.2280087 -0.05192309 -3.5964487 -2.4677088 5.7914467 -3.488451 -2.6618912 -7.4123406 0.6485064 -5.784512 -6.4125237 1.5293456 -6.420295 0.7988567 2.8114398 0.4546273 2.472405 2.8864822 -0.121319115 -2.031776 0.73021567 7.547805 5.775746 -0.4154845 2.72347 6.6960983 1.7953069 -0.613431 -8.627982 -3.4615777 -4.9163876 6.1888523 4.178337 -1.2074995 5.1535163 -0.7664361 6.402766 2.932716 2.3121903 2.3609362 4.1730666 -0.42093265 1.1501371 -3.1111326 2.9233375 -0.52229786 2.8447196 4.494621	1,7-bis(4-hydroxyphenyl)hepta-4E-6E-dien-3-one is a diarylheptanoid that is 4E-6E-dien-3-one substituted by 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and an enone.
2249	-0.49564832 5.282105 -1.1214385 -5.453117 1.3087319 -5.207015 -3.9766965 3.3641846 -4.576911 1.4094827 5.104963 -7.1405725 0.24433908 1.3577926 0.77615505 -2.887123 -0.79921126 -0.6857625 -8.762453 2.510885 -6.242409 -2.9291143 -1.3697916 -6.740918 -1.4349997 1.3283228 1.3636799 6.748924 -3.5889103 -4.7075534 0.9632014 -2.5462391 -0.464123 4.4184155 1.8263574 4.3613915 -0.46084788 3.3302066 -1.2180963 2.5459352 -3.3099813 0.7360469 -1.2469018 -4.452929 -4.468186 -2.6013618 3.6156867 -0.4730998 -0.5354842 5.9430532 5.04214 2.5061853 2.609575 2.578673 0.80936533 -1.0559306 1.865074 -1.9353995 -2.7449112 -2.6475046 -0.48473856 -3.2281413 1.9192502 3.4614904 -0.9620652 1.1785457 2.90138 -0.3408086 0.20223784 2.4619381 0.61176676 3.6982946 -4.8370614 1.3467394 -2.8203835 -0.18938313 -3.5614526 3.540021 3.96096 7.6074295 -1.1310905 -2.0332325 -0.90407956 2.1558337 1.6649714 -2.6367471 1.573613 1.5942581 7.7006474 -1.7099662 -3.0015554 -2.7428453 -0.8377428 1.1802684 0.8009566 2.7977688 0.3554817 0.090732664 -3.2394564 1.9699851 1.5259693 -2.1139941 -4.484804 -2.620061 1.3804641 -0.7160415 -0.8406089 -2.1387784 -0.24122973 3.7675734 -2.8709552 -4.7946477 -6.682886 -0.40978396 4.161576 -1.8695937 3.0958815 2.5341341 0.07097852 4.295864 2.0842793 -0.26964757 -4.6103873 0.106457174 3.7746603 -6.4205103 6.266864 7.342968 -0.49133602 1.4014571 7.564971 -1.0660346 -5.3843703 4.0555043 3.681043 -0.31001112 -3.4414597 -0.42273536 6.379638 1.2731099 -3.3014023 -2.6723394 -1.3440169 3.2461226 7.8285813 -9.117274 -0.9662907 3.7967143 -6.0123477 1.7936518 4.858406 -1.7379446 -7.823977 2.2152581 -1.2554888 -0.23997065 4.2051654 3.762238 4.414668 -5.149884 -3.7976005 -0.91240275 -2.8219812 -5.2747006 5.2220097 -2.465665 8.1199465 3.7239668 -2.5123768 -0.70598996 -1.2341413 2.6522048 4.0453897 -1.269002 0.5638023 -3.245045 5.695293 2.7929745 -6.781204 -5.9802604 4.7396846 -0.083389044 -4.3928857 0.39914122 4.270308 1.926866 -2.8362901 2.420657 0.87180007 3.2886217 5.1678457 2.5314424 -0.12922907 -2.4415317 -2.640968 -0.6446493 1.5305362 2.4317658 1.3378106 -0.63477206 -2.2282834 -4.733026 0.9325777 2.8324168 -0.27654845 -1.1572082 -0.41779476 -0.035184715 3.1825328 2.148132 -0.5754268 2.1257775 1.4335326 -0.3418626 1.6601504 2.7259846 -3.2930374 1.6875898 2.2593427 -1.5359446 2.1556826 -3.500857 -5.0366616 0.54574335 -9.343017 1.567571 2.3098955 -0.3692817 -3.2388208 1.5707828 0.7488921 6.232788 -2.46961 -3.9648485 1.3353591 0.6409755 3.537267 -0.52659595 0.027580962 -1.0138059 1.6224736 0.77636254 1.1502353 -1.9232337 2.3835351 -1.5214604 0.3241392 -0.18251899 -2.1149454 3.5063603 3.2688243 3.5206463 1.7163229 1.2080376 -3.9971395 0.032241523 3.8078377 -3.699297 0.2768472 -2.8087466 1.2425368 -3.4071946 -1.9416325 1.0748394 -0.76818615 1.5036739 0.61890006 1.1912879 3.3835213 0.40466008 -0.073268056 -1.518547 -0.47103652 2.9449348 8.68869 -0.8281271 1.366953 1.1607766 1.1895998 -0.23020193 -4.770861 -4.669629 -3.2361221 3.5861063 6.476267 -1.2873831 1.8451719 0.78953344 5.0574446 -1.8696623 4.7726717 0.0898585 6.1958575 -4.634247 0.2608141 -6.3745055 0.14478251 1.730414 1.0289328 4.411767	Atenolol is an ethanolamine compound having a (4-carbamoylmethylphenoxy)methyl group at the 1-position and an N-isopropyl substituent. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent, a sympatholytic agent, a xenobiotic and an environmental contaminant. It is a member of ethanolamines, a monocarboxylic acid amide and a propanolamine.
70679028	-0.4384126 0.5877315 -1.2901305 0.5858342 -3.104849 0.94572157 1.638381 0.40526065 -0.37748888 0.47260258 1.0563658 -0.52047527 1.2658521 -0.012523264 0.60599095 -1.3168778 0.21406889 -0.93339586 -2.1137657 1.4853275 -1.6332496 -0.9172135 -1.1293087 -0.28301632 -1.9874997 0.13098198 -0.8178221 0.8278015 0.03235382 -2.222063 -1.356018 -0.3351282 0.6851586 1.9603196 1.4928726 0.12843333 0.09519629 -0.1517321 2.0399673 0.13454641 -0.75061125 0.029380105 0.5439644 -0.6724836 -1.08067 0.4833507 1.7091471 -0.9125807 -1.2555424 -0.44771925 1.5705621 -0.1420126 0.26580864 0.64919645 1.2093945 1.5793296 -0.5774009 -0.9390545 -0.34248877 -0.08611035 0.27650416 0.017398 0.0046434775 1.3268435 -1.7989881 1.2275143 0.9319058 0.4656413 0.05239492 0.12374204 -0.10170206 1.2675905 -1.2256999 -0.35288855 -0.30251288 -0.03420137 -1.0451355 0.7242943 0.19022468 1.2428064 -0.560476 -0.67970055 0.3888891 1.6434065 -0.024313273 -0.83260995 0.1561047 -0.82029825 1.5132384 -0.49389872 -0.3297128 -0.9498117 0.27194965 0.017195873 -0.45038858 0.52665883 1.7974523 -0.99585336 -0.6867379 -0.3451673 0.9191265 -0.63615924 -0.8023104 -0.046658337 0.4953808 -0.46514273 0.6163506 0.2035448 -0.68504274 1.3092246 -0.5196551 0.36514506 -0.47414622 -0.08377536 -0.98367715 1.0666575 -0.32322764 -0.5678506 0.78357446 0.6666712 -1.2294091 -0.20664208 -1.1440573 -0.21285716 -0.7565937 -0.851349 1.0314106 0.95113564 0.14018267 0.5883176 1.3574529 -0.959092 -1.8290191 0.25474104 0.89681304 -0.2758862 1.1483318 -0.5489121 1.618704 0.5885457 0.3665337 1.2447466 0.0781896 0.85031027 1.9952401 -0.9967152 -1.935123 1.6282649 0.029942714 -0.4731576 0.6487161 -0.4938399 -1.2264597 0.15584981 -0.3533948 0.38155407 0.98789525 0.64004 -0.28618962 -1.037739 0.06783511 0.3303604 -0.83678716 1.0532029 -0.11554528 -2.153796 2.4514399 1.5836933 -1.7598586 0.5377746 0.011767626 0.3615666 0.39326575 0.42665362 0.6211571 -0.18750605 1.1393728 0.43494698 0.35627112 -0.13331647 -0.22176103 -0.043664973 -0.9896724 0.09481996 -0.59544367 1.0117233 -1.8863707 1.33027 0.34228203 -0.11602627 1.5848289 1.7872608 0.87223136 -0.58671033 1.2154733 0.45078018 1.4529161 0.0959851 0.99283046 0.16731533 -0.2422447 -0.71527773 1.6230415 1.3661473 -0.13670865 -0.0022813901 -0.25727516 -0.66626513 -0.052147016 1.0110346 0.2425198 1.1040753 0.97603935 0.0075184125 2.0163567 0.16569214 -1.1224707 1.68485 0.65432227 1.9246454 1.3290348 -1.7427777 0.1744627 0.47010523 -1.8209225 -0.19264637 -0.14824331 -0.96782 -0.13315447 0.25904012 1.0741501 1.7734786 0.5849176 0.3117933 0.45088315 -0.053299565 -0.92795277 0.98522043 0.24956901 -0.1092194 0.19486529 -1.9028549 -1.3136262 0.750738 -1.2376554 -0.9194764 1.0229176 -0.101411924 -2.1545186 -1.0494645 0.47126916 -0.16892037 2.1027548 1.4617609 0.55145174 0.8746729 -0.05803798 -0.49191457 -0.17905155 -0.6616119 -0.5010374 0.47410446 -1.449214 0.4645658 0.04015858 -1.047149 0.5255811 -0.562938 1.6919185 -0.4254876 -0.81220067 0.5713803 0.20595989 0.5724188 0.83326083 -1.4961041 0.6505307 1.1404688 0.4374693 -1.0203004 -0.3035196 -0.6868243 -1.2573812 0.9197699 2.235362 -1.1312673 -1.3584236 0.8897814 0.3721121 1.107352 1.1544181 -1.0740433 1.0412887 -1.0243813 1.1004052 -0.09209366 0.32948923 0.53041077 0.099779375 -0.5228368	Methyltelluronic acid is a tellurium oxoacid that is telluronic acid in which the hydrogen atom attached to tellurium is substituted by a methyl group. It is a tellurium oxoacid and a one-carbon compound. It is a conjugate acid of a methanetelluronate(1-).
124258	-1.5371476 7.777249 -1.4522392 -2.6629455 -0.14435151 -17.329107 -3.039263 1.6179144 4.642356 2.3372211 5.427492 -8.493985 -3.1755795 12.244763 7.2312675 0.1652376 7.5645876 -2.0482583 -19.054306 9.530938 -5.619444 -12.066214 -4.1676803 -8.007695 -2.263965 1.7765485 1.2260088 10.514338 -1.6878622 -2.8536093 0.38497213 -0.61423206 6.6778574 8.896532 7.5311594 3.287092 -0.50516874 5.412204 0.8279362 -2.5654109 -7.1000366 4.456555 -0.03985326 -5.8270874 1.0966008 -3.7630005 7.1535406 -2.341468 0.6868155 13.959235 8.17535 -0.97435284 6.619982 3.577688 4.4828243 4.3562384 -8.74001 0.5174683 -3.717127 -1.5640293 -0.23678775 -4.4809384 -3.470024 4.069626 -4.057373 -1.9223759 3.4865267 5.30781 -1.9624944 1.0873944 4.273628 2.015753 -3.6884782 1.8402969 -0.8436395 -8.398003 -13.964972 14.090363 7.7760606 7.9190035 -1.3904544 -8.432621 -1.6805071 1.0986041 3.17691 -3.7186773 0.8502195 -2.8008795 11.32083 -5.5534277 -1.4481512 -6.630641 -2.5680509 2.749659 0.5240529 0.06652698 4.7153077 2.0514705 -4.9429336 -2.07939 4.0513434 -9.823372 -13.166847 -1.6394669 10.087231 4.0448213 -3.1720195 -4.374645 1.913958 0.13267916 -6.686915 -0.44238448 -0.11266129 -1.8304998 13.025676 -9.013025 -0.2544816 0.27550954 6.922301 9.77043 7.7915606 1.2446321 -9.504568 -4.9027514 10.839264 -14.395203 12.000166 7.992524 -10.51706 5.590995 1.4298385 2.576645 -12.20518 4.7139263 20.153011 8.539037 1.3091135 -3.8415334 9.513327 13.203023 -5.9485455 -1.996043 0.7519316 6.5577655 17.13817 -9.623142 -5.848229 5.889466 -10.720367 2.9110277 11.780833 -2.328771 -16.581293 3.4022837 -2.8584464 4.320608 13.933431 3.1561487 5.0243583 -10.201572 -10.558387 1.8473338 -3.9997065 -3.5600982 7.9929934 -4.2852054 22.747658 7.4042506 -7.112105 -6.9142303 1.0234672 5.7160654 9.652635 -3.172856 -0.050990988 -0.9543484 7.694982 5.8914337 -4.6084743 5.7132764 -0.5140099 -1.3722047 -15.430299 -3.9711778 4.0113287 -3.6275275 -3.745585 -1.5325757 0.4371824 0.791467 7.1791697 1.0152466 3.4801283 3.5416102 -7.422673 2.069087 7.061378 -1.68628 -0.8641 -0.8782112 2.1464896 -9.002367 5.0915866 9.456615 1.4104425 0.17417008 -2.6044254 -1.5085201 4.869858 4.844884 -0.07386198 4.7663546 -3.0416646 -3.8015547 3.2547054 4.2267485 -1.7489097 2.210287 1.141996 -5.7186613 2.6233335 -9.577348 -6.0536785 2.6465874 -6.72345 -7.033376 1.6576546 -0.8919207 3.1063368 -2.8874984 5.244373 9.007274 4.9378457 -1.0104834 -5.3967924 0.032594413 1.4928715 0.7524997 -4.833596 -6.5405188 -1.7684488 -8.146029 -7.8863626 0.4204179 4.2565804 -2.099406 3.0235536 -2.528723 -2.8322072 -1.3515337 4.490979 9.028115 -1.1246557 4.172385 -0.8689516 4.0720496 4.1921735 -12.2926855 -1.4512295 -2.5005636 -4.4563036 -7.2955813 -4.031812 3.2718225 -8.409215 -1.1406035 3.5167246 1.7118458 4.545197 3.9132974 3.621606 -2.3274777 1.0601405 11.347843 13.723837 3.3976808 3.554544 2.0259893 3.5566216 1.5971626 -10.797445 -8.12884 -3.4830983 5.994618 9.32129 -9.823015 -0.9850675 -2.6303463 13.716379 3.4566455 1.774742 -3.0638638 14.419201 -1.5670128 2.4631536 -11.527987 3.4081755 -6.4761643 5.9942007 6.3890595	(2R)-eriodictoyl-7-O-beta-D-glucopyranosiduronic acid is a beta-D-glucosiduronic acid that is the 7-O-glucuronide of (2R)-eriodictyol. Isolated from the flowers of Chrysanthemum indicum, it exhibits inhibitory activity for rat lens aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucosiduronic acid and a 3'-hydroxyflavonoid.
4686862	2.465388 6.980266 1.2944666 -2.4034524 1.5882035 -7.354083 -3.8460796 4.4765306 -0.6720761 2.5789726 7.252376 -4.4005437 0.018733747 3.069997 1.1502707 -2.3541605 -1.7893384 0.33940548 -5.502058 3.6576173 -6.238354 -4.174424 -2.4635897 -4.070627 -3.6543288 -0.23988053 -0.994075 3.4259033 -2.8790255 -2.85525 -2.6648915 -1.5114123 1.7852144 1.1858327 1.2662475 3.6632764 1.0139458 3.8433383 -0.14608836 1.3313568 -3.566502 0.3547094 -0.14758252 -1.8801962 -1.4939462 1.0992507 5.9853935 -2.869182 -3.166058 -1.2725062 7.8648996 -1.466711 3.0769806 2.6315427 1.9567703 -2.4322073 -0.40674752 -3.2221174 -5.840884 -0.0063225552 1.1668975 -0.16350962 -0.30200812 -0.08407381 1.5266248 2.8520803 1.522154 0.44909847 0.6801495 0.19024266 0.37774757 -0.008807865 -0.9585981 2.072308 -1.7317045 -2.254855 -3.9868731 2.503337 4.802895 0.9702119 0.6537721 -5.744307 -1.4992458 -2.305288 -0.46922094 -2.5438635 1.8749019 1.5646051 3.8520133 1.0378217 -0.8137228 -2.4502892 0.2572181 0.21731922 -1.7161326 1.3679532 4.8824735 -2.4768279 -1.5980375 0.4656064 -0.13443267 1.2840374 -3.0160124 -1.7407779 -2.24466 -0.86841136 0.5058633 -5.013512 4.0226254 2.3452017 -5.829873 -3.2174742 -1.3691844 0.24646385 4.265796 -0.27853572 -1.0304215 -2.0394652 1.6774925 2.1185846 4.269601 -1.1586815 -7.3680673 -3.5112765 5.089659 -4.0338244 4.594754 5.2268414 0.24208146 1.6345271 0.9611266 -1.529778 -4.120689 2.0159516 2.1500576 3.0020478 2.7949889 -5.144416 3.1506834 1.6939697 2.0444007 0.10628833 -0.93824023 3.4795656 7.78252 -3.5201588 1.0449836 5.974948 -1.9851564 1.0772581 5.6040883 -1.475566 -6.0924606 -3.0903602 0.95240605 1.8120503 3.1923153 1.9809285 1.0356835 -1.2670686 -1.8842813 1.4276199 -4.442143 -0.94492346 3.0320547 -3.5131228 5.928395 2.8998814 -6.0916734 -2.9971592 3.1790543 2.205264 3.9502897 -3.5012445 2.9246957 -2.610273 6.9327803 1.2977562 -0.1284171 0.42029905 1.9551051 0.8478718 -4.4749117 -2.4647725 0.1790721 0.58720165 -3.4194355 1.2238221 0.10272007 -0.3849203 4.013227 2.9238534 -0.26399437 -1.6294668 -7.159767 -1.3001373 2.7194 -0.651245 -3.1893516 -0.96140015 -4.6693964 -5.802382 3.5087488 3.613219 2.1002915 1.2634829 0.5692913 0.16069633 5.3975854 5.1389456 -2.8782668 2.82958 -0.6734715 2.2874453 0.7310641 -1.06072 -0.880865 1.7043709 1.9073925 -0.86058915 0.17311639 -4.800392 -4.1933994 -1.3940232 -2.5077837 -2.3606398 6.9081187 -3.3682303 0.60536736 -3.4879549 -0.1272674 7.0633726 1.4034134 -0.3616239 -0.35267168 -0.54255414 -1.1353786 -0.4653098 1.6888293 0.2308493 2.538673 -2.8754923 -1.4782248 -0.8736182 2.536767 -1.4188476 2.911042 1.1021471 -1.8181212 2.1792784 -0.32935715 3.6626103 4.5035787 -2.3587115 -3.9795961 -0.9478108 1.9025651 -4.7180414 0.6106938 -4.2320437 1.2588968 -1.2224 -0.36029652 1.212787 -1.7413094 -1.8854564 -1.9398636 1.1141415 1.6306183 1.8635995 2.0051641 1.6072714 4.425543 3.1340966 8.574939 -1.5191834 4.7313275 -1.1268609 1.6927288 0.6969309 -2.3452215 -6.307058 -5.3597245 2.4701731 3.0756545 -2.6803927 2.8952096 -2.1051693 1.1596677 -0.28699332 4.7236743 2.868841 3.1855476 -3.0975823 4.0939183 -0.50438434 -1.4490415 1.2204525 2.2917495 3.0099466	4-nitrophenyl phosphate(2-) is an organophosphate oxoanion that results from the removal of two protons from the phosphate group of 4-nitrophenyl phosphate. It is a conjugate base of a 4-nitrophenyl phosphate.
66603	-0.8984252 2.6782708 -3.310874 -1.5272095 1.0621622 -2.5021214 -5.2236834 -1.3691922 1.7102605 -4.663201 5.7344985 -3.0502958 -1.631863 4.3436127 1.6085163 3.0331647 5.1920733 0.4748521 -10.298629 3.2545197 -3.6757457 -4.849385 2.9663444 -2.3618479 1.1629533 -0.6285571 -1.4522114 6.2838225 1.6766047 -0.47607747 -1.5616258 -3.0969214 7.379291 5.591828 1.2923119 5.1754527 1.3399031 -0.40030828 2.0821826 -1.6172287 -2.677967 -4.40954 -0.5735974 -7.335869 0.09591399 -1.0005409 4.4533606 -6.359105 1.2921718 2.6235795 2.0578723 1.4001145 5.575528 4.086879 1.4698894 5.7458105 -6.4305015 -1.4172168 -4.890987 -1.7826114 -0.10524225 0.5578315 0.7301202 3.105928 -0.6004648 0.052758634 2.4715092 5.0596304 -2.7089057 5.051209 3.0087614 2.2121553 -0.08939293 -2.4222624 -1.4034468 -1.9533014 0.9728732 4.348662 8.65607 6.140229 0.6335169 -3.701238 -1.5291421 -0.64016515 -0.8288495 -1.6320455 -1.8912382 0.9964749 6.8597775 -0.8865887 0.6570294 -2.7796743 0.35913572 1.8821387 -1.1237563 4.0460186 -2.5058026 3.5206923 -4.245754 1.005453 5.433038 -3.1979556 -6.940752 -1.6516314 1.9899359 0.5196357 -0.6907166 1.0879819 0.40489122 -0.8395617 -1.9660358 -2.989374 -0.6405468 -2.3714566 1.6645459 -2.3070805 0.4587783 0.69550633 -0.21202996 2.5759091 2.327118 -4.659977 -4.1883106 -2.0703847 3.1636844 -0.8523518 3.2472966 -0.4352699 -2.5751278 0.4121493 1.1784673 -1.9477977 -7.122627 4.351416 6.965623 3.172151 0.52018905 -1.8624243 3.5494554 3.429331 0.7526408 -2.5868912 -0.9460647 0.78756005 3.250684 -6.3490133 -3.4976826 3.604203 -4.541025 -3.1180465 3.7042236 -0.8747675 -7.341539 0.64343643 0.4830879 1.0488584 6.8156557 -1.040294 -4.8915133 -2.3652406 -0.5073133 0.4069115 -3.6367545 -1.7276049 2.4513483 -5.0674276 10.407852 3.5663137 -2.7642605 -2.3420804 -2.9660501 1.1347709 5.7128453 -4.5792985 1.8157003 -2.6398396 1.5342017 -4.3612504 -2.2410262 1.0792298 1.7929088 0.7291272 -3.8500333 -3.447155 3.590918 -0.5286165 -5.63832 3.1737387 -0.12008488 -0.06920084 5.03852 2.2120388 0.25931478 -0.19874729 -5.0928183 -0.7437067 1.8345935 -6.2403383 -1.4212675 -2.0487728 3.335014 -6.940119 3.7627225 0.8709707 0.59660757 -0.49313197 -1.5516343 -1.0462437 2.8844805 -1.3570688 -5.543876 5.987684 2.4237132 0.14116693 3.022193 -1.3954374 -1.6617379 -0.8428277 -1.8849412 0.3355962 3.3437448 -5.3673196 -1.8411814 1.1885909 -0.4432307 -1.7008976 3.0684752 -9.513768 3.3319783 -3.3738093 4.874018 3.1508412 2.3487115 1.5760078 -1.2041223 0.96711856 1.3057036 -0.37311238 -2.0540023 3.7653558 -0.9715922 -6.548855 -1.110534 3.161843 -0.81834483 -0.45726013 4.2275276 1.4350601 -2.6820288 -0.39150447 -0.6052251 2.4344347 2.015493 -2.3162 -3.038672 -3.4672816 3.7065544 -1.6176295 3.753449 -2.5026493 0.14501774 -1.1137208 -0.74773157 2.6174076 -3.8728328 -1.4906307 0.05574031 1.7956192 1.4817375 1.6920798 4.718891 -3.6885538 1.5679774 7.570876 5.3996105 -3.7159336 2.2715297 5.436323 -2.4198704 -0.7559462 -7.64299 -3.9413307 -3.6085134 2.5765383 0.7762649 0.3727477 2.0639246 -1.1238914 0.6939608 -2.7702298 0.5313158 3.592509 0.9406171 -3.6449096 4.1208253 0.13800907 3.0189302 3.967553 -0.24224663 -0.28900123	Tetrachlorohydroquinone is a tetrachlorobenzene that is 1,2,4,5-tetrachlorobenzene in which the hydrogens at positions 3 and 6 are replaced by hydroxy groups. It is a tetrachlorobenzene and a member of chlorohydroquinones. It derives from a 1,2,4,5-tetrachlorobenzene. It is a conjugate acid of a 2,3,5,6-tetrachlorobenzene-1,4-bis(olate).
146170776	5.0577464 11.925048 -2.46494 -16.749235 -5.057937 -19.79126 -7.2529764 4.7544837 -10.720468 2.6380603 12.022673 -18.968546 0.41291815 0.6066944 -2.4499857 -6.15407 4.6038966 0.7297847 -12.06225 11.127116 -15.78702 -6.7948136 -10.210759 -14.997283 -7.584318 2.5774355 7.902599 15.075107 -7.9705944 -10.232643 3.1185756 -4.408425 0.14230257 13.790989 9.072716 5.1400375 1.188239 4.604246 1.2952749 12.557092 -7.5276756 -0.5437751 2.811277 -0.8581519 -14.22699 -2.118079 4.5016007 -0.3757461 -3.7217648 10.9590645 11.943785 4.994736 -1.6886723 6.8252425 5.236563 1.8221687 4.81985 2.0182335 -5.242033 -3.4728465 -0.62496805 -10.214582 8.562715 12.059744 -9.988125 6.8916273 6.895047 6.174265 1.1095406 3.1078925 -0.13402158 11.707689 -12.842029 -2.446782 -4.941693 -4.314113 -10.3126335 6.8251395 5.623899 15.829898 -14.1982975 -9.149184 -5.222909 15.241968 9.553337 -12.538388 1.5006084 3.7749794 19.475483 -4.5732074 -0.020891964 -3.0643442 -5.8529387 9.92865 -3.786155 9.097678 -2.2211914 -0.11775306 -11.94453 2.2071629 3.3752015 -4.60679 -13.491544 -7.5126266 3.857056 -3.8878076 -10.476563 -5.1351066 -5.630511 13.769378 -9.2169075 -10.005244 -9.043681 4.9744034 8.690567 -9.345033 4.792754 10.676933 8.190773 13.783737 2.5402815 0.5657092 -9.524613 -0.12785122 12.027891 -15.623835 21.800982 18.896887 0.6051973 4.442071 18.59074 4.0303526 -18.883842 13.499035 14.634805 -1.2945617 -1.2072802 0.3572301 20.551409 2.2900057 -3.5296779 -5.5231786 4.2993765 12.093478 16.125635 -19.01037 -6.5238485 11.568968 -10.676688 1.7380179 3.2714741 -2.7468922 -12.088784 3.4136612 -1.8089613 -2.748249 10.426299 7.171966 11.586353 -7.896079 -17.315601 -1.0611396 -11.49701 -13.156017 -0.44379723 -15.593142 26.523857 9.15263 -9.042993 -2.8416 -8.873644 7.840504 7.464284 2.5789175 -2.2266266 -7.2687955 15.381456 18.812956 -21.429173 -17.982859 14.183293 -0.7746687 -11.486638 7.6490765 13.023637 3.953054 -6.2216806 3.6764548 3.1596508 13.513301 17.415049 9.141691 6.9494896 -11.8071375 -7.6074324 -0.29216337 6.941958 3.9407885 3.7340882 -1.5163276 -1.2522476 -8.312738 3.9194813 9.738265 -0.35207987 0.13643682 11.249968 6.8573804 7.4318347 12.985797 6.0315413 -0.7933851 0.35007352 0.20196074 8.527176 7.955447 -11.572078 -5.6115284 3.0157013 1.4372817 5.864045 -2.2228944 -11.184776 -0.7044817 -16.468204 0.3904854 -3.7834797 2.2954822 -13.298168 9.785594 -0.19946058 4.24659 -10.714167 -5.9227395 8.325134 8.22243 5.3092966 1.965868 -1.2218857 -0.49088272 3.1068282 -2.1842768 -5.0818005 -0.52623516 -2.1773756 -9.244246 -0.7397852 -0.3991707 -13.093626 3.5770204 16.63908 9.218124 1.8858309 4.8830905 -7.099487 3.7046993 12.170878 -7.032774 3.4471571 -4.987228 -1.3613726 -8.692812 -6.669341 3.1193788 -2.3179054 0.84021944 2.7572172 4.9302087 13.356788 -2.5821 -3.4820333 -2.2068348 2.4358132 10.386236 17.813225 -8.917879 -2.821512 0.32613197 -8.987485 -5.346503 -15.250998 -1.7924476 -3.5431561 7.4630327 11.651931 -4.4466343 0.942298 -1.0327104 8.915686 -4.2059073 17.252934 -3.158891 14.455549 -9.022016 -6.2255836 -16.800308 0.5721661 -3.8344998 6.305086 7.285006	Neocasomorphin is a six amino acid oligopeptide fragment of the human milk protein, beta-casein. It has a role as a human metabolite. It is a conjugate acid of a neocasomorphin(1-).
5748567	0.6701064 8.809573 -8.7359915 -2.3127549 2.4620688 -7.4884768 -11.602714 5.423257 -4.826439 8.644591 7.7648873 -11.434618 1.1184243 11.579823 7.744582 -3.996607 4.2850757 -0.44798887 -14.0653925 3.9745502 -4.3543983 -5.003588 -2.4016714 -3.387844 3.2131383 1.4149387 -2.9389517 8.782421 -1.5642562 -10.276547 -0.4283324 -1.4142866 3.9756827 6.5343194 0.23345508 5.604165 1.3689082 4.2652454 0.64816844 -1.781973 -2.2900214 4.8246064 3.8308737 -7.6107907 -2.0186813 -2.399307 8.427737 -6.1508093 -2.4143832 5.1022468 7.496859 -2.4533067 5.3541293 3.175121 -1.1137084 -1.2773198 -4.158267 -9.012949 -5.1987424 -1.6361002 4.71054 -1.7647018 -0.63847333 -2.4483352 -3.6243055 1.6602308 0.42731065 4.802231 -4.1514363 3.1282823 2.6205826 1.1793289 -5.6108565 -0.4855264 -1.813581 -2.456626 -4.3226857 4.6149974 10.141853 9.449057 4.1169367 -4.9784884 0.52212006 2.3586047 -1.9024583 -2.3350816 2.51143 -2.0776303 7.270626 -2.8841302 -2.50304 -5.1611247 0.30508256 0.07702485 1.4773228 2.752212 1.3401986 -1.3010104 -8.128516 -1.3148108 -5.724758 -6.7927227 -6.846938 -0.4537927 6.500084 0.080482 2.9244556 -6.997223 2.4413579 1.6064328 -6.2786965 -2.233932 -5.211917 -2.9445174 9.433688 -1.8468039 8.018429 0.81238914 -0.9829275 7.3549 3.3472223 -4.598127 -4.461519 -1.511186 7.6523466 -6.126248 7.281172 5.188448 -0.28434953 5.6857805 8.464689 2.7591572 -7.6880403 1.0338095 5.4731026 2.841567 -2.591968 -2.4308364 1.3552959 7.853373 -2.038604 -2.3004193 -0.28868094 1.9499412 9.526263 -5.414017 -2.6565435 2.1596572 -8.955723 1.642163 9.852004 -7.598379 -13.130368 1.4546198 -3.9817193 -1.1650717 5.613142 0.9462739 -0.4665673 -7.587084 1.6811965 -2.7807667 -5.1879745 -3.1253822 9.5010395 -3.9466243 9.227311 5.6673965 -4.889206 -4.7429614 -0.6014529 -2.2529316 7.876775 0.07570603 5.054479 -3.857074 4.9902525 0.79661393 -3.888397 0.98884445 8.820025 1.0559859 -5.6813755 -7.226715 4.959124 0.862802 -11.045603 4.7198634 -0.48719928 1.4275895 9.970367 -2.404651 -2.292998 -0.31640127 -8.282327 -3.0687306 3.3001263 -0.68850327 0.120116055 -1.76022 -0.5410016 -14.380137 -0.26309526 2.5344107 1.179476 3.4588153 2.429533 -5.667367 8.827135 3.3621697 -4.2843523 14.121479 4.299929 2.4487844 5.285549 1.7544358 -2.217236 7.107297 -1.55529 -6.6608367 3.6087303 -13.9679785 -8.992198 -3.51036 -7.770359 -0.293951 8.125877 -5.5902505 4.614548 -5.198488 4.39941 14.477448 1.4996128 -5.4856124 -2.3659768 2.9755714 -1.4241015 -0.22132066 3.6246188 -4.551849 0.44279873 -5.3542066 -4.9613004 3.3214219 -6.6471434 -5.5875435 7.105872 0.73339903 -4.7417183 2.4579623 2.5591333 8.2538 5.654505 2.0622945 -3.2337947 2.1618843 3.429585 -2.0917401 0.84726787 -9.803767 -0.6654991 -2.436441 -7.208366 5.57512 -7.722487 -1.027387 -0.9228655 1.0522479 -1.930738 7.035813 0.7304945 0.3310025 0.32332608 6.397082 9.712909 -8.856557 5.8553944 8.342644 2.336674 0.2421377 -6.450843 -8.730216 -1.4720949 8.933466 4.6966796 -5.430223 3.2562492 1.8876472 2.596127 -1.3120615 -0.5002407 2.0090477 6.540808 -3.3872204 0.69712144 -5.650886 4.672288 2.085509 -1.7566516 5.412948	Magenta II is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the minor constituents of Basic fuchsin, together with pararosanilin, rosanilin and new fuchsin. It has a role as a histological dye and a fluorochrome. It contains a magenta II(1+).
91865076	-11.606836 31.922518 -26.300802 -19.352077 17.62464 -40.13794 -28.262707 23.345812 -34.66198 27.454533 16.488607 -53.92592 0.5939087 -7.5446053 -6.4783278 -21.169073 1.8238292 10.266571 -53.676365 15.006819 -39.029926 -27.092001 -21.166912 -53.63793 -8.759374 33.374287 17.781012 34.776897 -25.581545 -40.125046 -5.576509 -18.548218 8.832446 39.43862 17.827045 17.671133 -16.4966 17.027258 -7.354938 27.19 -14.145613 -3.798462 -7.508225 -7.269159 -49.52759 -14.633926 10.100045 10.9953 -8.365535 31.808472 22.569332 9.605594 15.549033 22.151697 6.027273 -10.841456 8.667264 -9.414826 -12.174891 -14.917291 2.5243762 -0.80872595 21.348095 16.33299 -17.849518 4.2281303 24.656248 25.417906 -5.3200054 2.906056 4.8975377 30.108473 -40.172268 -4.991993 -6.709688 -19.36334 -31.012018 23.098042 33.167976 42.94099 -16.449253 -41.05887 -12.69735 40.671448 16.764484 -8.585255 14.538482 10.206832 51.604053 -21.423431 -5.614367 -9.109711 -2.73908 20.223091 -15.662533 11.58472 0.63885003 -15.322902 -21.97372 13.421575 1.9941586 -5.2306914 -43.36029 -12.419043 36.1901 -3.7753253 3.7421942 -16.057829 0.94540334 58.53185 -37.77109 -21.874983 -43.083813 -0.81748575 43.18064 -23.805546 29.865778 14.322532 8.463052 50.98064 24.140171 -14.354391 -43.181835 -9.254073 38.90846 -57.9205 64.94991 45.334488 5.8303204 44.515526 65.41316 -21.89158 -40.12014 41.787125 52.708275 -3.3551035 0.5806862 -8.54957 50.078053 26.924522 -10.225327 -23.727318 13.343524 45.575104 59.350353 -39.631454 -19.252531 44.020206 -51.96722 2.993489 32.5401 -5.432919 -42.306946 8.13444 -15.991811 -8.807793 59.556286 18.397223 36.210033 -44.034065 -40.442642 -4.5151625 -49.893974 -28.409578 35.507355 -32.190006 64.39294 35.725555 -31.444841 -19.464025 -21.035074 19.060266 31.98019 -8.242349 9.591218 -29.28905 41.661037 46.11685 -54.63559 -33.85919 35.293823 -7.4139323 -30.10266 -9.847244 42.093166 0.57217777 -13.169274 12.363815 24.918705 17.519926 56.845417 31.704567 6.5399027 -10.715007 -37.037086 15.47013 20.386328 21.636545 9.500835 -3.850517 -14.836315 -57.017147 19.594458 36.970737 -0.38210824 -5.2889414 17.25384 -0.8540271 15.168768 20.029945 7.786485 25.73631 24.947727 -14.860289 39.081734 22.047956 -27.435837 -1.8406987 -5.866801 -7.891268 26.54401 -30.641155 -36.505455 -0.013195485 -65.212395 -6.2043543 0.21159402 -11.485833 -23.993698 7.068807 -8.520649 25.077578 -23.433884 -15.483914 -0.5617655 13.618951 28.313389 2.9835973 12.881884 -2.0335674 24.707476 -17.028913 -18.101677 3.6799061 -1.2780534 -24.64536 19.21932 -5.1751485 -14.768385 25.76178 61.63975 24.777092 -3.9785612 25.851364 -29.863174 20.142342 45.375633 -45.2695 0.49994 -33.044243 -1.7598721 -41.48206 -36.291496 3.9513388 -13.772744 -1.8948717 10.746354 22.938852 38.260143 4.188282 -17.081259 -6.254662 9.464567 33.739437 42.416378 -23.018353 2.7371686 6.7732944 -9.094623 -19.93688 -44.654335 -29.946018 -19.354822 15.116639 45.282276 -21.593466 2.1573691 6.5808043 39.49178 -7.784769 31.3756 -21.48039 42.23694 -4.763639 4.2355494 -43.26838 32.161026 1.2817875 18.135792 28.988485	Motixafortide is a heterodetic cyclic peptide that has antineoplastic activity. It is a CXC chemokine receptor 4 (CXCR4) antagonist with an IC50 value of 0.8 nM and is currently under clinical investigation for the treatment of hematological malignancies, solid tumors, and stem cell mobilization. It was granted orphan drug designation by the FDA for the treatment of pancreatic cancer in 2019. It has a role as an apoptosis inducer, an antineoplastic agent and a C-X-C chemokine receptor type 4 antagonist.
91735	-2.8400955 8.700048 -3.8940563 -3.4173057 5.1630764 -7.9544086 -13.362528 2.8039422 -5.564274 3.6622396 8.436555 -6.38562 -1.1561009 10.854834 0.8760287 -0.4859296 6.556971 -2.0551715 -13.813698 9.039933 -12.794494 -1.9309821 1.9940034 -9.753454 -2.8750372 -2.31286 1.4159147 6.653535 1.1877319 -3.1322525 -2.127323 2.1170564 5.198679 7.078554 -3.1070929 5.564208 12.381133 3.321853 -1.7373648 -1.8625234 -6.3013544 2.4245896 1.6066748 -6.16469 -5.9506197 -6.598191 9.740716 -7.4959817 0.6766401 2.5521805 9.416388 5.863159 6.6148443 2.0959854 -4.299449 1.0545557 -0.37874052 -8.550147 -7.2654448 -2.3849893 2.636957 1.42439 0.30567217 0.35147142 -0.58303547 3.4337125 2.1189017 -0.78982854 1.389344 5.339499 -1.9093797 5.322249 -1.7831613 1.9941477 -6.3679285 -1.5698406 -2.1515687 6.4495444 12.4409685 5.516053 7.573483 -4.5644054 0.60018915 -1.1671458 0.9369222 -5.1105614 1.4718542 -1.0568146 13.294601 -0.9336268 -9.155033 -14.5967245 0.8197156 1.1148809 1.5555265 1.5919192 4.501092 -2.373114 -9.254686 3.8821135 0.22632252 -4.240549 -3.1128278 -3.9456353 0.45512077 5.463494 0.48400304 -1.3422785 1.0169357 5.03609 -6.2633643 -4.6043463 -2.8421326 -3.4910746 2.6538453 -7.594334 -0.724965 4.3600745 0.57674223 5.3677683 6.4784904 -7.8736544 -8.640563 -3.0575686 7.9982715 -7.439765 11.690879 9.062666 0.25420564 3.1629367 9.307942 -2.6186874 -14.167398 6.549429 10.834422 7.4631457 -3.5489721 -9.396699 0.49694443 5.761169 -1.380919 1.6307168 2.6004353 8.330775 12.877001 -15.260867 -4.607675 4.1931133 -9.913088 4.081878 9.487116 -9.709461 -10.410218 5.6829214 -2.8361304 -3.312026 7.3593187 2.9412587 0.731231 -9.24112 0.32745925 -3.1469173 -5.7379837 -1.4598274 2.6495123 -6.21834 15.406844 0.86840284 -4.1235514 -5.7235894 -3.0998511 -4.835388 14.314822 -2.2799542 11.191422 -9.52757 7.6038394 -1.8430516 -6.7847433 2.750369 14.384537 1.5913428 -3.9731019 -3.18414 10.564596 1.1701735 -11.877758 3.6324756 0.68827295 2.8399453 15.930364 -2.481088 -1.486354 -8.202251 -5.3276224 -5.451209 3.4644258 -1.6784371 -3.3008823 2.5407627 3.7392178 -7.958372 1.9723568 2.9191194 -2.254557 4.0454383 -3.6933057 -3.3951898 9.971207 5.3053713 -4.5381756 10.697111 3.7228203 6.68367 11.521723 4.9483376 -6.6780744 5.495913 -7.6728806 -3.7145824 7.2382326 -12.231825 -12.773934 -7.450567 -9.596638 0.22248837 8.344914 -2.2777486 4.7231464 -4.0901456 3.3997564 18.479664 3.432151 -5.7141113 -2.7174647 4.8517 -3.8576453 4.616506 3.5925233 -0.63741523 2.2515664 -4.624105 -4.930506 7.028604 0.25208932 -2.9048893 8.811135 3.5963502 -9.935451 2.2301698 3.3560662 11.559909 12.274129 -2.8281603 -12.984348 0.8463321 5.6803937 -9.189341 3.7258656 -8.07954 -4.3140345 -0.6228137 -5.841119 4.7406363 -10.612268 -4.2493196 -1.705207 1.2191896 1.2823172 4.5740914 6.5448375 -1.6043303 5.785322 10.098924 19.899597 -9.163832 3.9102662 5.587544 -0.4578126 -1.2007183 -12.560528 -6.958817 -10.130964 9.709525 5.3473907 -2.5011947 2.7852929 -7.637059 2.1068232 -1.0151688 5.5567174 3.5626512 10.4330635 -4.7581296 4.3561864 -10.508641 1.4566267 7.640743 1.5581293 6.7870297	Diflufenican is a pyridinecarboxamide that is pyridine-3-carboxamide substituted by a 2,4-difluorophenyl group at the carbamoyl nitrogen and a 3-(trifluoromethyl)phenoxy group at position 2. It has a role as an environmental contaminant, a xenobiotic, a herbicide and a carotenoid biosynthesis inhibitor. It is an aromatic ether, a member of (trifluoromethyl)benzenes and a pyridinecarboxamide.
101140117	-0.14866497 1.6563911 -0.29235518 -2.3949845 1.4487865 -3.98437 -0.7735554 1.8224101 -2.6078863 1.73713 1.8271072 -5.334465 0.37697864 -0.22240984 -0.6179838 -1.1878098 -0.78785765 -0.55087036 -5.530135 2.1658065 -3.6954925 -2.9914896 -2.0127006 -6.0298223 -1.3374665 4.0007377 0.20070538 3.5397706 -2.7775824 -4.026109 -0.52712226 -1.52677 0.74406856 4.5654507 3.2482233 2.4405675 -3.9621713 5.041169 0.38299012 4.4086094 -0.83699983 -2.1193445 -0.059893295 0.98370683 -4.899653 -0.10192571 -0.38272917 1.081278 -1.0899801 2.8246381 2.5046997 0.44700313 1.2517881 2.6257849 3.0887132 -1.7888966 1.1490984 0.29726553 0.10692829 -2.0746937 -2.011757 -4.924383 2.6950724 6.7671795 -1.2605009 1.206219 0.13575947 1.2969701 -1.265244 0.45905444 0.7289604 1.180926 -3.1206605 0.9242749 -1.6276492 -0.43273655 -1.4341697 0.5170148 -0.28321075 1.3076603 -4.1825933 -0.35333723 -0.43470573 3.6679313 1.5940412 -1.9384438 -0.42909834 1.7251657 3.1167006 -0.6790382 -0.48048118 2.4521227 1.1796654 1.7318281 -0.3515588 -0.20139983 -0.32165504 -1.22439 0.5164477 2.4124606 1.7937523 2.8963802 -0.7973097 -0.34528366 -2.3829 0.27572033 0.2263214 1.5458752 -0.012780018 3.3900037 -1.651716 0.053321555 -4.08752 -0.37077847 -0.7833328 -1.8989968 1.12925 1.8515972 3.1242573 3.9297767 1.892583 2.3341293 -3.0880022 -0.61556053 1.06727 -3.7389457 4.651266 3.7880785 -0.9502635 0.6584875 4.987766 -0.70447356 -1.9983155 3.2624664 2.3353772 -0.7194524 -0.2030253 1.3845077 6.533663 0.017713353 -1.7217171 0.4456339 0.8732462 3.5285487 6.182571 -4.9019303 -2.5479794 4.4949636 -3.4649403 1.2940478 0.70835876 -0.28280777 -3.0502048 1.653811 -1.3698452 0.93131435 2.243601 3.779094 4.7128615 -1.1959256 -4.8638506 1.005306 -1.6542624 -3.671546 1.6226213 -1.6294254 4.170607 4.3773456 -2.0666144 1.566297 -0.22044218 2.715449 -0.0028258562 0.5438216 -0.2704701 -1.3449221 7.536622 3.064974 -5.245036 -6.47271 2.3913462 -1.185983 -2.62885 0.04271853 4.1785464 3.008132 -2.379017 -1.7439551 3.066584 3.3129258 3.3279848 4.2349715 0.1656555 -2.7211835 -1.5824431 1.3845994 -0.3702638 1.8658812 2.6693377 -1.3728281 -3.7688966 -1.4054955 1.0554324 1.7500305 -0.5637109 -2.2360497 1.5980188 0.076195985 1.9680284 0.54458696 -1.1741383 0.5010638 1.0378516 -1.7738819 2.187444 1.0453055 -3.8523839 0.033510238 3.5800538 -0.9290403 -1.8062662 2.3645027 -2.3755789 2.4257128 -8.4873295 0.6957774 -2.65853 0.20958456 -3.3704808 3.3643136 0.61077046 2.666793 -3.6407666 -2.26314 0.47931632 0.9713708 3.5414968 -0.10996732 -0.4034906 -0.058193833 0.6741695 0.011541396 1.7547004 -0.784261 0.41746995 -1.1492003 1.5036917 -2.2864058 -2.495044 1.5179924 3.171585 0.2553265 -1.1420121 1.6693621 -0.63938016 -0.16112208 3.8379712 -4.788732 -1.3559362 -0.40517387 0.8775313 -2.9733424 -2.0603213 -2.3826852 2.3318639 0.70570326 3.7278187 -0.9225775 4.5502553 -1.3149266 -2.1748483 -1.3708367 2.7600808 3.1178281 2.688343 1.4805541 -1.0710828 -1.5666136 0.7818564 -3.2158728 -3.0197713 -1.8805714 -0.97653806 0.46968532 4.0375013 0.3538228 1.0764147 0.7102527 2.7545426 1.1740192 5.979254 0.04562316 2.510531 -1.4879267 -0.08150838 -3.8139093 1.3340948 0.53771937 2.694041 1.41707	L-trihomomethionine is an L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a trihomomethionine. It is a tautomer of a L-trihomomethionine zwitterion.
14993215	3.3219666 2.0232646 0.9240975 -4.662873 2.0753422 -2.9825792 -3.809083 4.8197193 -3.4759643 3.3281834 3.7423828 -6.023193 -1.7810943 1.1823473 -1.0553007 -2.2520192 1.95403 3.9626071 -8.14212 1.4033986 -5.6273494 -3.8015716 -2.869364 -9.85681 -2.4783456 5.6410475 -0.98932314 7.3800683 -4.6347585 -4.5835896 2.7595994 -2.6558852 -0.97511816 5.655987 7.692465 2.4897573 -2.9413161 11.43965 -3.8552861 2.7137973 -3.5046558 -5.8370175 1.940569 -0.90040696 -5.8608193 -1.0739558 -0.86874783 0.7400263 1.8677034 6.1499834 4.695234 0.82065177 5.694148 1.5564423 2.7333274 -4.2955055 0.19730705 -0.46467045 -1.4175043 -1.2042435 -0.75529575 -8.157826 0.85623896 11.658683 4.29329 -0.07204274 -1.7052888 -0.51618177 2.076806 -2.0290618 -1.5375354 -2.995371 -4.7546062 4.439902 -0.7376505 -0.9257847 -0.5664615 7.3884525 2.4162714 2.3761046 -8.120505 -0.774841 1.6496325 7.170458 2.4840088 -2.4503634 4.9453545 0.50796336 11.406186 -5.9387016 0.90839106 6.058008 2.5760412 -1.2176228 -1.1867356 0.8038955 -1.8443244 0.48004982 5.853186 5.8958974 4.527042 0.8236445 -4.864919 0.85727304 -3.6982954 5.9498663 1.8535087 -0.010198966 0.016471341 8.088343 -3.8416245 5.2265964 -5.206015 -2.1326177 5.165679 -4.66706 -0.6914587 3.7944198 6.428606 8.1496525 7.2133355 4.7185574 -5.810031 0.4618276 3.8805325 -12.871724 8.297514 7.109333 0.09793031 6.2288647 8.445326 -5.193882 -7.43041 7.067509 8.397561 -0.8992761 5.087935 3.3947847 9.8541155 2.192007 -5.881655 0.72719157 0.47259632 3.5235906 7.926466 -8.611133 -5.3497787 11.694026 -8.229179 1.7592773 2.5587287 0.20011844 -4.8834796 2.7353075 -4.8524647 1.1412443 5.8338866 7.8728867 11.472397 -1.827926 -8.704497 0.9953046 -7.830619 -5.304215 4.518798 0.11588969 8.0255165 8.937065 -4.3554907 4.3509336 3.5913897 8.060518 -0.37100652 0.78160906 -2.8870394 -1.585009 7.5150814 5.39096 -9.717237 -8.40306 0.0057231337 1.6030245 -4.160016 1.0780487 5.3285336 1.1171601 -0.96612525 0.7681323 3.1167507 6.284179 3.2155547 7.796911 -2.828905 0.89288026 0.14294022 0.5998813 -1.3242655 2.8954787 4.1569147 3.348645 -2.714107 -1.9162985 2.2750626 4.339236 1.2660636 -4.2497983 0.39850006 -0.11295973 -1.4968406 1.2667625 -2.1145227 -2.1964166 3.9628842 -6.898813 -0.36832398 0.46529248 -3.0753188 -2.3542116 2.4280598 -2.7573693 -1.1924983 1.3834306 -3.4327838 1.5842559 -13.0663 -0.04880044 -5.578013 -1.5700442 -3.5046988 5.8540516 -1.6471689 -0.48308867 -1.6233613 -2.318469 -0.26662108 0.5905648 8.489193 1.6988612 -3.9880884 0.19985472 -0.8407612 -5.0150785 0.30982932 -1.6875924 2.5277615 2.797499 3.9021697 -1.4043531 -4.377254 2.9476337 6.341732 0.39510393 0.7944206 3.1887934 0.7640788 -0.9263669 4.704034 -8.084989 -5.4198623 -3.5917003 -1.6193686 -1.5824783 -2.975726 -4.346429 1.8747803 -0.5614394 -0.43910277 -5.506878 7.6295967 0.90241504 -3.634868 -5.3448462 0.096582234 0.97538364 2.492418 4.92125 -4.646168 -4.1813974 2.9399557 -2.956945 -6.3419695 -2.4986546 -2.2458737 -0.96962523 5.134925 0.82766783 -0.42432898 -1.6628798 6.3601527 4.885409 4.2086773 0.20452216 7.438752 -1.4592198 2.1661422 -8.342865 3.6046672 -1.4740535 1.224103 4.577364	2,6-dimethyl-4-tetradecylmorpholine is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a tetradecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound.
22357942	-2.5858097 4.3748827 -1.2958951 -5.76679 -1.2778735 -7.8261466 -3.1026344 2.507768 -0.08635962 0.9687267 7.7113123 -10.34851 -0.044176016 10.911975 5.61854 -0.43220305 5.626791 2.041533 -13.270621 4.0911236 -3.6411006 -8.63919 0.75708795 -6.982384 2.0859544 -0.45347685 0.45159668 9.455116 -3.2130244 -4.315987 -0.8335593 -1.7938148 2.3044922 4.878352 3.0035212 5.4585958 -1.8312349 3.5749552 0.4620356 -1.9986762 -0.98601866 -2.1336536 -0.94766474 -8.955997 0.6352959 -0.87973154 7.439396 -1.7543449 2.5546734 9.603086 5.9200163 0.6921938 3.1007197 5.2142935 -2.1665244 2.3331056 -6.152271 -3.4353786 -2.0368462 -2.9500644 -5.2035546 -3.3467226 -0.57285535 2.4582567 -2.3800678 -1.2545035 3.5426683 3.9193752 -3.8307815 7.0445323 5.0274367 -0.08916171 -0.74875337 -0.124848515 -3.9341211 -6.4851933 -7.0759687 12.786898 9.905577 9.421603 -1.2374153 -4.830717 -0.8067611 1.3860494 1.5449666 -0.7515658 1.2290071 -2.6598573 12.414797 -3.842391 -0.9599235 -5.533898 -1.7542778 -0.5857571 1.6570657 3.5785406 1.7852451 1.8559306 -5.326749 1.6672049 1.392091 -6.8948073 -10.642968 -3.280658 5.7801847 0.0005681813 -1.9805306 0.1771638 1.7173243 -1.934901 -5.823869 -3.796029 -2.5884945 -1.167497 7.963669 -4.36427 -0.4585782 -2.2361195 3.3418875 9.539933 6.9061174 1.2937247 -8.842807 -2.2976563 7.677116 -6.378479 7.139827 6.8801823 -5.041679 2.1616611 4.468667 0.29294547 -9.811601 -1.0284935 13.310448 6.384729 -1.0981469 -3.014892 8.772013 8.784159 -7.299599 -1.696631 -3.0120544 5.945696 11.005752 -8.490667 -4.7304354 1.8776188 -8.201211 2.3948848 10.279579 -3.0849793 -18.120459 4.58835 -2.7319856 2.6898415 9.450194 3.4608579 -0.6759913 -7.2123446 -3.4984043 1.5308197 -3.0551007 -3.9083204 7.8875647 -4.6870756 13.171219 4.1495404 -1.9778769 -4.2786345 -0.91329044 2.7671912 6.1529636 -3.9100914 -0.9568848 -1.7396766 6.8639097 2.8023877 -4.573097 2.5332603 3.1824918 -3.6782448 -9.991309 -3.5406175 3.5045767 -2.846498 -4.943608 6.194784 0.5428091 2.1424596 3.9806023 4.4238234 0.9036231 0.813767 -8.599735 -0.45019844 5.19921 -2.717507 -1.2080772 -1.3308979 1.7464991 -9.44188 4.223146 5.1779766 0.107445985 -0.5932798 -1.914467 -4.1586323 5.0629106 1.3789413 0.24044426 9.233771 -0.2288059 -0.56869423 2.7369947 -0.55261195 -1.2834172 5.169711 1.9874597 -4.162728 0.7577873 -6.715933 -3.737102 1.708881 -8.637056 -2.511419 5.3494473 -2.5760403 1.532527 -5.924762 5.3385983 8.369255 2.8234656 -2.8607287 -3.046926 -1.0293461 -0.5648512 0.9784795 0.8064091 -4.15986 -0.92211336 -8.18008 -6.3187866 -0.91998386 4.898925 -2.7045405 2.4895022 -1.4735786 -2.079987 1.1011899 4.359921 6.800675 3.072966 1.3905234 -1.2699772 -3.6721685 3.9780452 -7.424736 0.7694548 -4.809388 0.76995164 -9.474877 -5.2305627 3.704451 -4.314715 1.4457777 4.4958096 1.5923207 2.4362435 2.7779636 2.9163148 -1.6865367 -0.50687444 11.467863 11.594667 2.1457586 4.795682 2.5305448 2.8891692 -2.7177963 -11.149067 -6.712595 -5.156681 5.3735814 10.341815 -7.304154 1.5358105 -0.24560013 10.017007 3.2052493 0.5973388 1.323967 8.47592 -2.8293548 2.282271 -8.531399 4.767177 -2.249509 4.212592 6.393589	Versiconol is a polyphenol that is 9,10-anthraquinone substituted at positions 1, 3, 6 and 8 by hydroxy groups and at position 2 by a 1,4-dihydroxybutan-2-yl group. It has a role as an Aspergillus metabolite. It is a polyphenol and a tetrahydroxyanthraquinone.
3526	1.2908013 5.3078117 -4.6611233 -5.842866 6.111702 -7.258085 -8.81629 5.6748204 -9.820099 9.293246 5.9094267 -14.115011 1.9258434 -6.9503345 -2.2518227 -5.912908 0.12554121 1.0157645 -14.30305 0.8292979 -5.0912647 -1.0025709 -2.8871572 -13.365753 -1.1745759 7.7963123 -0.15742841 8.769309 -8.579172 -7.3741465 -0.4522029 -1.5710332 -0.87857187 6.993211 4.7203712 1.75214 -10.050692 11.640356 0.20290264 8.157728 -6.307982 -6.586188 -3.8523958 0.4842602 -12.50949 -2.8461988 -3.5586653 -0.057764113 -4.6501846 6.339205 4.018576 3.2729945 3.620915 4.7648306 4.213474 -5.956426 -0.6574589 -2.0070899 -1.9917877 -5.4239836 1.5704747 -8.232326 3.7536051 8.435665 3.8090184 1.9314632 2.0386534 2.6462572 -1.5043697 0.66855395 3.8035321 0.18639292 -8.827124 4.625946 -2.49009 -2.1157022 -0.4844054 2.5221667 2.8697953 7.596289 -8.363707 -5.3196325 -8.165087 10.277991 1.7844508 -1.5795248 2.1547291 3.7930112 12.215966 -4.3898478 0.21552934 6.9490223 0.57970774 1.1856257 -1.3514552 -3.0986865 -0.99544054 -5.155442 4.164097 9.59805 6.1603293 6.1471357 -6.2935038 0.0056848153 -2.6722603 1.9337379 5.6492605 1.3541971 2.5309167 9.011574 -6.6438003 7.0357494 -8.26371 0.67341 5.946313 -4.272111 2.5709326 1.1404055 2.4256601 10.026683 8.278952 0.79579616 -7.229211 0.5234499 0.8451962 -11.092906 7.533979 11.210452 4.392074 6.148162 13.65595 -7.5750318 -0.49889594 6.4387445 3.221321 -7.105785 1.1896834 3.0555584 13.340273 -0.29647252 -5.324737 -2.1851742 3.6945515 4.7179127 11.71715 -12.130446 -6.993297 13.949518 -12.503222 1.0067931 5.6995907 0.7833345 -0.122057796 1.6884207 -4.4898167 3.2161267 7.969564 10.672192 13.1837 -1.1930046 -9.522413 -0.6755443 -4.871331 -6.979174 10.333664 -0.9508614 8.806262 8.004121 -3.130169 2.566116 -1.48968 6.0005198 -0.021428265 0.51899356 0.18016891 -3.315425 12.59778 5.1412835 -14.359038 -16.517365 3.6924489 -0.56703484 -5.197605 -2.8708532 8.77639 6.31431 -1.5818015 -3.5380464 8.021187 9.183192 9.667517 11.843791 -2.6122022 0.59561026 -7.9940686 4.510542 2.013287 5.9123116 7.197959 -0.54455394 -8.702297 -7.4565077 2.4516394 4.9876747 1.0651764 -7.8216887 1.9475367 3.604661 2.490071 2.2087836 -4.996065 2.7246351 5.7915516 -9.480256 2.351478 1.1585763 -6.63504 -1.5552962 7.5323973 -1.6983197 -1.5623512 0.88023555 -4.088846 5.0049815 -17.663464 3.97232 -5.671004 -5.342502 -9.09572 7.8487787 -4.6894364 0.33458132 -8.69213 -2.7330878 0.10815033 5.7903905 10.335494 -0.6185551 0.7853218 0.11245042 2.0289366 -1.8829361 2.3566298 -0.28249708 0.73877513 0.39790553 5.684512 -2.9951112 0.4489263 9.736568 8.401865 -3.0589728 -2.9334161 6.050584 0.567187 3.3174942 4.9521966 -11.485311 -4.5756044 -4.800553 3.4702594 -7.557949 -1.5861322 -5.35545 6.560962 -0.29149592 1.2927468 1.5458742 7.409074 -1.7763059 -10.504287 -1.4553999 4.052762 2.0360172 -0.7061841 6.930771 -2.977751 -2.3874452 5.9981313 -1.8902332 -3.5756588 -7.469607 -2.8200336 -5.921868 9.588255 0.38995063 3.4548159 0.09174844 2.9409273 0.62497675 8.031305 -1.5034459 3.1205113 1.5731711 4.221757 -7.700029 6.8881536 2.2261262 5.1314573 6.966105	Iminoctadine is a member of the class of guanidines that is dioctylamine in which a hydrogen from each of the terminal methyl groups is replaced by a guanidino group. Once used as a fungicidal seed dressing, it is no longer approved for use in the European Union. It has a role as an antifungal agrochemical. It is a member of guanidines, a secondary amino compound and an aliphatic nitrogen antifungal agent.
26987	0.24108757 5.7691703 -1.8531854 -2.8190615 -0.062441956 -3.7417846 -8.221139 3.0150664 -5.683958 3.4318917 5.6084843 -4.9931273 1.8447638e-05 7.3146267 1.4839627 -0.9055889 5.832217 1.7103463 -7.791279 4.5269647 -6.7926474 0.6879382 -1.9556488 -7.7723894 -2.3306081 -0.84862244 -1.0484296 11.092713 -2.3335514 -4.4758244 -1.0937835 -0.70724255 3.4351153 4.7691593 1.9496539 2.71552 5.47029 1.7993897 -1.8133307 -0.9567777 -4.430998 1.251929 5.866086 -3.6574304 -4.7160125 -3.2269735 8.799807 -5.519181 -0.7123038 1.9767858 6.684595 0.30706626 4.540277 -0.3703247 -3.0367827 1.4186174 -2.682976 -3.8235393 -6.5115147 -0.6643943 2.354659 -1.032267 0.012097485 5.658877 0.15088792 1.8515594 -1.7185751 -0.18155576 -0.11577195 2.0370388 -1.9052112 4.9620686 -1.4301772 1.5634632 0.11491501 -1.021534 -1.9824005 7.7017317 6.021711 5.6565566 1.1786742 -2.8430374 1.4663101 1.9152992 -1.2970557 -3.9852023 3.6396189 -2.620704 11.63024 -3.3337643 -0.88466436 -7.4986715 0.8687774 2.0932958 -0.26581287 4.126996 -3.0407786 0.285176 -6.247262 1.743246 -1.6575599 -2.9915857 -4.6736126 -1.5263281 2.2840562 2.6907232 -0.6337783 -3.904753 0.56418973 6.184709 -3.0861232 -5.0592213 -4.5604744 -3.5972707 6.441101 -4.5506716 3.761559 2.1433008 1.1529105 5.449034 -0.67948115 -1.9129274 -4.4746027 -0.37204486 6.4704876 -8.311575 5.985897 5.831251 1.6793895 4.259871 6.214177 -2.0590804 -10.078167 4.8968725 6.040917 3.9328933 -0.9904598 -1.9356507 1.4677331 3.8174083 -2.9542117 0.7313161 2.2816837 4.2595983 9.720128 -7.563499 -4.3627863 6.0802894 -6.862135 2.9261568 7.6004696 -5.9547954 -8.85541 2.3091831 -2.2013063 -0.06324758 1.9079686 1.4529214 3.2215798 -6.4782267 -1.7266065 -1.6023837 -8.83322 -3.2696555 1.1782585 -3.744825 12.815153 5.7343698 -3.9740667 -3.238835 -0.87776816 -0.2785463 6.783529 -1.3198978 4.1938677 -5.688037 3.0086544 1.0172522 -8.327319 -0.67575055 8.876257 0.57048833 -4.2952285 -1.2931098 5.771001 0.50856954 -5.7455378 3.1292276 -3.1539576 1.7824118 9.308433 -0.5363652 0.5549252 -3.5907888 -3.5616016 -0.2526124 1.9893872 -1.5935497 0.13998955 1.9447829 3.6657429 -9.082587 3.065731 2.215929 2.2440042 2.8725605 0.46568114 -2.6561568 4.080278 4.141829 -0.75778353 5.364526 1.3571465 1.2858387 5.3332834 2.3670957 -3.1611965 0.4902573 -1.7485436 -1.1025934 7.4710903 -10.359353 -6.2717314 -5.1606665 -7.6938486 -0.71573985 3.0446842 -3.9111617 1.1418321 -0.7287264 1.0869684 7.515632 3.6177928 -1.2653701 -1.7099565 1.0605997 -0.4713149 1.7143712 0.42586964 -0.8148768 -0.048310205 -6.2325916 -3.250748 0.99981904 -3.5759726 -1.4192437 4.3360043 0.91577125 -7.081594 2.3987598 3.1818864 8.117202 6.9701934 -1.0539322 -5.9157085 1.2954593 4.6196723 -5.803535 -0.4300761 -6.2745357 -3.5905848 1.1144652 -7.3051662 1.4078871 -6.218393 -3.4586973 -3.0773165 -0.27667317 2.9815593 5.151722 1.1892854 -3.8696275 0.4191317 7.25563 11.577923 -6.4247503 -0.21358898 3.732204 -3.4573686 -2.6584444 -9.76838 -7.625536 -8.169337 5.0422664 2.378303 -2.73611 2.094818 -2.8817506 4.737421 0.66890687 1.6670113 2.2606962 8.811992 -3.9211755 3.242298 -5.356956 1.0220038 2.4800966 -0.114695646 4.380479	Clemastine is 2-[(2R)-1-Methylpyrrolidin-2-yl]ethanol in which the hydrogen of the hydroxy group is substituted by a 1-(4-chlorophenyl)-1-phenylethyl group (R configuration). An antihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antipruritic drug. It is a N-alkylpyrrolidine and a member of monochlorobenzenes.
6440177	4.1783323 8.455706 4.5560083 -12.91571 1.8562748 -8.723005 -6.0393953 9.114231 -9.1805105 6.3846993 10.829759 -12.739427 3.0630295 -5.905582 -3.2093558 -6.9822545 -0.35043308 10.640953 -16.162298 -1.1318448 -7.8302627 -4.524483 1.6361465 -21.118567 -4.178886 11.415422 0.7401457 15.087379 -10.148469 -9.694317 2.1369998 -9.385149 -3.1343572 9.268969 13.068332 9.712402 -8.416242 23.261068 -2.6838977 11.956371 -3.8549879 -14.815073 -1.5767452 -5.67265 -17.049665 -0.15265572 -4.479358 7.062031 -2.1442966 11.842375 12.671509 6.937812 10.145593 9.223583 7.8067913 -12.475015 2.5666096 -2.2581644 0.15459569 -5.3781953 -3.401968 -18.17665 1.3555539 21.609207 9.4436655 1.7392879 -0.034211367 -2.4887013 7.948118 -3.733788 -0.34334973 -2.1222568 -8.4805155 9.938448 -4.3442583 0.83375967 -3.2179985 11.431445 3.221183 3.128787 -11.655205 -2.516509 0.550569 12.339554 4.359356 -0.052931964 5.936136 6.3095193 21.41981 -11.566913 5.104419 10.234437 10.188092 -1.84611 0.85883886 -2.1293845 3.8016195 -0.3433636 9.718095 11.449695 9.324115 7.0590796 -8.899073 -1.6652768 -16.157269 8.603096 2.9631252 1.5465674 5.9536943 15.536656 -7.391869 8.450375 -14.643476 -3.5265262 1.6044985 0.04096538 -4.6915627 7.3526993 10.654318 15.329492 20.069592 5.606242 -9.448732 -1.6163726 7.696779 -26.501486 13.098723 19.676332 2.1975696 12.4225025 19.479279 -11.7077055 -7.240754 8.272626 13.397758 -4.000491 6.961834 5.707466 23.36501 1.3666964 -12.264852 1.8507488 0.39628696 7.8407197 19.180439 -26.889679 -8.423797 18.744642 -14.746358 2.5866075 4.876169 0.3469139 -12.642258 4.723259 -8.562257 6.3326283 10.317426 18.327694 26.797482 -2.5458155 -19.019844 3.9801774 -9.4713 -12.914242 13.008473 1.5705414 11.071216 16.395794 -9.3392725 13.566398 8.252293 14.934275 -2.8713138 2.708795 -4.7143064 -0.91199255 23.847815 9.263255 -21.085775 -21.18592 2.2068734 2.2370594 -8.573737 3.0991535 12.112481 7.694471 -3.7123413 1.8034071 9.054095 14.812431 3.6983056 22.974195 -3.7700727 -0.9274381 -0.37255934 2.0675347 4.0393906 12.272356 8.81946 3.6548629 -11.516087 -1.2203732 6.2031846 6.571724 3.632996 -12.510698 1.6140014 0.30762458 0.41299444 2.337586 -8.426045 -1.0095702 9.42047 -16.33718 0.6696957 -1.8488433 -10.90067 -4.474192 16.626684 -5.934648 -6.0650945 11.900061 -10.152656 9.697853 -31.599537 4.9257274 -9.258811 1.5304329 -11.381006 11.759211 2.7383242 4.022898 -9.202696 -9.794909 2.388751 1.9922004 20.968534 -0.056985766 -9.243152 0.23560889 -2.0645266 -4.6367426 5.9523897 -4.496481 5.228958 5.785919 3.7634492 -3.6411402 -6.951634 14.463367 11.163479 -1.8680282 -2.9533484 1.7289947 4.060719 -6.0685325 11.5570965 -13.030539 -11.464286 -7.057678 3.456494 -10.582132 -0.6428513 -7.5685196 10.364819 -0.21218649 1.0517049 -10.272668 13.312028 -6.2427344 -9.069374 -6.60186 2.7365198 4.8240623 2.1036663 21.255404 -7.302799 -8.03092 12.906574 -7.171969 -9.591703 -0.26453692 -5.6937323 -3.903766 15.106664 8.353683 3.376704 -4.6303344 11.50652 9.986053 14.598075 4.3823247 11.504772 -1.0336982 7.4923415 -12.610308 9.339387 -1.03905 6.685863 9.242412	1-palmitoyl-2-oleoylglycerol is a 1,2-diglyceride with palmitoyl and oleoyl as the two acyl groups. It derives from an oleic acid and a hexadecanoic acid.
10569483	1.8999631 5.9349055 3.089495 -6.8612843 0.35920617 -5.797133 -3.9291165 4.4083185 -4.326218 2.9331682 6.3755064 -6.72997 1.1762459 -3.4542 -2.2631347 -3.842482 0.5874626 4.2534966 -9.372635 0.19104293 -4.886096 -2.9066734 1.2393143 -9.833877 -1.9706557 3.9259005 0.30207744 7.0714755 -5.344871 -6.3837047 1.0846239 -5.6858644 -2.5016613 5.2449746 6.317121 4.6756043 -3.980478 11.53939 -0.28611213 6.4287224 -3.2682207 -5.6628017 -0.7516571 -4.515714 -9.100736 -0.56984836 -1.9385388 4.4662867 -0.9631595 7.2613935 7.007831 3.3227577 4.616159 4.7617617 4.4506187 -5.063791 2.4594083 -1.5819576 -1.4006553 -2.5711315 -1.9565101 -9.39414 2.1120632 11.0672 3.2816725 1.501568 1.299726 -1.5263721 4.926103 -0.015111896 -0.59256685 0.63348913 -5.712049 4.650431 -2.9487565 -0.45077905 -3.1002142 6.0601788 1.3542027 2.4293191 -5.920661 -2.0147204 -0.7459831 6.0459557 3.002997 -0.1778564 3.6945512 4.6408825 11.464581 -5.608189 2.5835757 4.5409617 3.6174006 0.37937623 0.6055842 0.04422924 3.4483643 -0.32403776 5.1982985 4.2272716 4.918538 2.7770994 -4.726415 -1.4750638 -8.574494 3.2937455 1.2474252 -0.10133985 1.2183684 8.267454 -3.600229 2.3304896 -7.332179 -1.812109 1.1037669 0.7079654 -2.2747684 3.9850028 5.2764773 6.345895 9.319443 2.2670605 -5.5093727 -1.8889383 3.5934162 -12.615339 7.9852223 10.306519 2.1995506 6.6600924 9.7416315 -4.086479 -5.1692657 5.9912467 8.086141 -0.5182287 2.4835272 3.55075 13.330911 2.1294382 -6.4663115 0.34563777 -1.0381567 4.014416 10.870787 -14.063162 -3.827004 9.5401945 -7.021068 2.6255221 2.8507757 1.2501726 -7.336372 2.1945007 -3.8232958 2.8195486 6.97143 9.90407 14.539463 -2.3456898 -11.208047 1.126709 -5.321357 -7.0221057 5.9820766 -0.6280047 8.359835 7.6351647 -6.482244 7.206952 5.4197416 8.631288 -1.2411082 1.9031384 -2.9110775 -0.5655198 13.234304 6.5837774 -10.470951 -11.319519 1.5274315 0.46033582 -5.461016 2.7060626 6.1106734 3.4101455 -1.9173547 2.1050663 4.157732 6.905666 2.5343451 12.387035 -0.7612648 -0.039822444 -0.3241547 -0.33108363 3.290937 6.5667768 3.448598 1.6843333 -6.2199235 -1.1617284 3.3253713 5.212917 1.5517544 -4.7001038 1.0348107 1.075002 0.09824914 3.3828108 -4.2882338 -1.1556728 4.2004776 -7.358054 0.038336754 0.8356153 -5.992589 -2.6465712 9.229948 -2.096396 -2.9681175 6.015008 -5.823307 6.3162823 -15.982834 2.3672378 -4.4490194 2.3803275 -6.105058 4.5617423 2.6033742 2.6379092 -5.136173 -6.571797 2.0780902 1.9822657 11.509091 0.08173855 -5.5707445 0.0383607 -0.20215873 -1.127738 3.3255365 -2.1822133 3.521354 1.1021312 2.1221464 -1.3782246 -3.4645658 5.9772506 6.0210705 -0.31677434 -2.1082938 -0.56849605 2.5177 -3.0279052 5.9551654 -6.3008356 -4.7292147 -3.0309458 2.4222555 -5.8838544 0.26912645 -4.135949 6.136887 0.02464804 -0.2587116 -4.24823 6.8789654 -3.775995 -3.5608358 -3.1343968 2.5873246 2.91652 3.3320668 10.52288 -3.8709202 -5.050265 6.023962 -2.3466134 -4.6109114 -0.23446974 -2.3762798 -1.3207549 8.339876 3.7038054 2.2396433 -3.8482668 5.9431224 3.6442132 9.037015 2.2073927 7.9527335 -1.9129547 3.9534695 -8.818073 3.3805583 -0.89145625 3.8251047 5.5866127	2,3-dioctanoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol in which both the 2- and 3-acyl groups are specified as octanoyl. It is a 2,3-diacyl-sn-glycerol and a dioctanoylglycerol. It is an enantiomer of a 1,2-dioctanoyl-sn-glycerol.
11966132	7.998588 24.5136 5.175324 -9.295552 6.282244 -26.339241 -6.3394117 15.737425 -0.38777167 17.4697 22.031982 -17.07498 2.201126 9.574352 6.8387084 -9.968903 10.87546 3.710025 -39.285553 14.863242 -19.00519 -17.57341 -17.878325 -21.61137 -18.901056 10.423537 5.0642767 24.481874 -10.170103 -17.139202 0.1331397 -3.2234392 1.4709507 18.166033 27.153532 12.078419 3.5545006 24.662159 0.07990128 6.327134 -10.507063 -5.643651 -6.349269 -8.994495 -24.360783 1.9904872 7.0306454 1.5770888 -3.8521876 12.439097 24.711498 3.3010426 16.864546 14.854485 19.365494 -9.366215 1.5242718 -0.3428743 -7.523208 -15.984096 4.649275 -18.329618 10.5126095 24.73441 -2.4141355 -0.2701213 6.315112 1.0738859 8.555555 -2.3520522 3.0777624 5.723544 -23.223705 10.560744 -1.0752819 5.4358573 -19.064228 14.951379 8.440135 7.3746 -10.807755 -8.307814 1.2407322 16.191723 2.900579 -2.7846165 11.541709 6.013263 22.99522 -16.317194 -2.7828584 0.71777904 13.381854 1.5040222 -7.249367 -1.6819469 13.951497 -1.9169437 8.125109 6.201484 12.631384 10.232374 -15.164202 -2.2084339 -6.252859 2.0063887 1.7367613 0.7596799 10.855292 26.395058 -20.538836 -2.4962432 -19.00279 -5.914784 12.40124 -1.3585837 -7.965842 6.8732877 17.377926 19.406967 26.16424 -0.44782618 -22.361643 0.30004463 16.974606 -33.618366 33.46011 23.152975 -7.048037 27.637075 19.610573 -4.635161 -20.122864 20.714188 31.82976 -2.8509314 10.228204 0.60406834 33.785076 19.167028 -3.7918704 -4.9445076 6.719201 19.044228 32.375866 -32.380325 -9.782195 32.33559 -29.521645 3.469662 15.437925 -1.0501486 -29.823792 5.9875917 -9.74578 7.1730785 19.58802 26.210648 33.24771 -14.154641 -21.037792 4.85838 -23.38462 -12.86928 14.929053 -9.677455 30.830807 18.606571 -17.610203 1.8512027 7.454602 16.255579 11.6465435 -4.071555 1.1573455 -4.5997496 31.82055 10.614836 -7.528821 -7.5021067 1.5889428 -0.7279596 -8.973576 -1.759083 20.679283 3.72489 -3.9358165 -5.787737 5.6717725 2.9148812 15.958552 18.70633 3.6266174 -6.218496 -2.833445 11.383706 6.3045187 -0.31325692 1.5203003 0.07349697 -8.211082 -9.148289 13.8957615 15.265134 5.202575 -0.5434123 2.6096325 -6.72259 13.230287 11.163446 1.2746235 6.608841 5.436433 -3.4570184 3.7381928 9.315689 -5.2400064 3.9926596 16.897835 -4.6551204 -6.573708 -1.9752612 -12.036543 10.7763605 -27.303242 -6.4113555 -11.336403 0.26706773 -1.5192431 1.7420973 2.9071925 13.10706 -7.810006 -8.678358 0.63170046 2.304869 24.565376 -5.615168 -8.594589 -8.825868 3.8473449 -0.9140047 0.084199555 -6.4111075 11.54411 1.3953285 0.37174866 -9.000036 -6.5246983 7.652176 19.689735 8.318349 4.421261 2.205718 0.64993715 4.379384 10.750354 -22.724464 -11.667961 -6.7220173 -0.33015025 -12.352508 -7.4798083 -5.2730923 8.40392 -2.6633215 12.835056 -0.7000717 14.530112 -8.095391 -3.8662062 4.0445776 12.330692 -1.0255437 19.717249 15.002188 -4.5038066 -12.062283 5.861101 -1.4125357 -3.1556497 -2.277062 -10.575912 1.6370205 17.225077 -4.2257915 1.0219629 -10.006304 13.738847 0.39595056 16.964502 -3.1228004 18.110493 -6.0732827 5.887496 -17.821495 0.23126075 9.114484 6.911397 8.414501	Gamma-linolenoyl-CoA is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of gamma-linolenic acid. It has a role as a mouse metabolite. It derives from a gamma-linolenic acid. It is a conjugate acid of a gamma-linolenoyl-CoA(4-).
91825614	0.39565265 2.32013 1.7853063 -6.4775343 2.0681708 -4.858063 -3.004993 6.6555285 -3.6732209 3.2469332 5.176079 -9.472483 0.5341347 2.3617642 1.1824437 -4.068093 0.01980047 4.594082 -10.154122 0.6628771 -5.648166 -5.6855006 -0.63282764 -12.306072 -0.718404 6.684401 -0.13651434 8.308303 -5.7497983 -4.5023923 0.308039 -3.9547563 1.189915 5.003769 4.7405176 5.5058475 -4.0044703 12.071635 -2.392282 4.1322317 -2.797485 -7.525404 0.24450986 -3.5398016 -6.233864 -0.4757243 1.0293152 1.3981432 0.55628777 7.9534674 6.5466404 2.9650822 4.905777 5.049759 1.9833733 -4.878105 -1.3247085 -3.2290924 0.44129646 -2.3698447 -3.6684957 -8.850165 0.14541185 8.631573 5.510633 -0.52553874 -0.69463235 -0.09842987 1.7384652 -0.67626286 1.2105811 -2.6018705 -2.0947196 5.4205146 -2.996611 -2.0178096 -2.0853887 9.117205 3.2585812 2.7428267 -4.535179 -3.4026287 1.2818459 3.7854185 2.1603408 0.35587683 3.1838584 1.7672645 12.064738 -5.5266194 1.1247948 3.0792904 4.283844 -2.1346877 1.1333722 -1.9849575 1.1897758 0.6369439 1.8851737 6.5814548 3.188195 1.5780814 -6.3291683 -0.945957 -4.816891 5.0898256 2.4315994 0.5937264 4.9415083 5.5433326 -5.3792033 4.5446486 -5.8217244 -1.1138977 3.939834 -3.0388803 -0.30699614 0.95777714 4.976612 10.825524 10.678106 3.5684814 -8.282353 -2.0699644 5.107576 -12.8344 6.0003753 9.286304 -0.18194395 4.626835 9.501563 -5.5434365 -4.853276 2.470779 9.286495 0.68208766 3.6969464 1.4659722 11.087181 2.3773794 -7.1736426 0.9256544 0.124516845 5.5135245 11.787674 -12.835272 -4.8244166 8.4102745 -8.894967 1.0597737 6.790169 -1.4933208 -8.896318 2.7019129 -6.4169955 4.6203346 6.80206 7.8445034 10.501166 -2.862349 -7.118159 1.6228344 -4.9556937 -7.4755254 9.181696 0.6293264 7.567286 8.435712 -3.3505852 3.9108226 3.2131433 6.9791718 1.5630479 -0.8524079 -1.5160285 -1.7185138 11.648851 3.4367633 -10.929056 -7.9251122 2.3005323 -0.0658793 -7.2404375 -0.42756024 6.1925154 3.2016852 -2.77906 1.8069558 4.1319613 7.0996094 4.240251 8.891989 -3.0461755 0.9506692 -3.2889054 1.3124051 1.0409694 4.79221 3.0819829 0.36090344 -5.7401066 -3.9926097 3.5355268 4.3806524 0.176094 -7.1745405 -0.1069865 -1.2156343 1.2866416 0.7606233 -3.2559612 1.6224724 4.430645 -7.493683 0.74173146 -1.1747367 -6.2557936 1.5771396 5.304974 -4.795944 -2.5490134 0.6053487 -6.3106318 2.1875503 -15.2434435 0.68116117 -0.8839485 -1.1472151 -4.1159315 2.4421866 0.9639557 4.8578496 -2.2718148 -3.4832397 -2.2806208 -0.24674179 7.933037 2.2612357 -2.1195183 0.5094168 -0.070433155 -5.832295 -0.7692979 -1.9505057 4.0793056 2.750209 3.9780192 -2.114762 -4.2786007 5.5510426 5.5518165 1.3682394 0.62370217 2.1053116 -0.7260581 -2.9852872 5.377097 -8.2977295 -6.1480145 -6.5467873 0.7064281 -6.3966436 -1.9188797 -0.08296184 1.1004114 -0.61417973 0.5343802 -5.425318 5.679645 0.356004 -3.4151204 -3.9287379 0.7782726 5.5526376 4.5367846 7.9112363 -1.646703 -2.1349232 5.738878 -4.1021833 -7.1305404 -3.9646966 -4.345607 -0.552444 9.0893135 0.6952677 1.9491948 -0.22162637 8.294655 5.8975506 5.2327 2.376799 6.097602 -0.08874838 3.8054228 -6.804331 5.7200966 -2.175124 3.9004464 5.4683614	4-hydroxy-6-(15-hydroxypentadecyl)-pyran-2-one is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 15-hydroxypentadecyl group. It is a primary alcohol and a 6-alkyl-4-hydroxy-2H-pyran-2-one.
9845703	11.329105 9.846519 1.7345623 -9.843131 -9.171057 -9.74166 -12.163975 1.1183783 -9.464846 13.540982 22.636444 -8.348453 11.300988 11.293553 8.270025 -9.569512 14.835869 -0.77709925 -17.775433 5.1817 0.16580586 -11.361896 -6.1190195 -9.4125185 -12.869413 0.7356574 12.802479 23.891144 -4.3983965 -13.569455 -2.6827562 1.8860462 -3.9687796 5.959214 21.107859 7.6709056 5.4757233 -0.041821305 2.9941795 2.1680565 3.9794579 0.21065271 5.5925775 -5.222989 -0.07585409 7.640078 -0.29840153 -3.6594648 -1.2759111 -3.6133318 12.308451 0.42017496 1.2200264 4.18913 0.36653295 2.6185567 -6.057842 4.5400906 2.3035605 -4.703053 8.773588 -0.8455219 -4.487895 11.2672205 -4.831931 3.7205505 4.24709 3.9375265 6.689291 -12.800348 11.1364 0.41781357 -17.364021 -2.444823 -4.4654336 -3.299033 -13.805949 11.183193 8.701478 8.775624 -5.823644 -0.378193 -1.0328953 15.113039 0.797055 -3.041175 -8.964348 -9.147402 10.405316 -4.4549775 1.8702207 0.40966424 7.5354586 4.3595433 -2.9373825 2.59996 1.4834955 -0.55560964 -6.4280887 -0.6950429 8.0401125 -9.7973175 -8.152159 -1.5435495 -0.63362634 7.929482 -4.8712225 -3.3738213 4.2764287 4.224853 -5.1380744 4.648656 -13.383306 -11.762465 2.2278564 -7.885867 -6.9040813 10.030328 7.279441 15.138586 10.688145 -2.6483426 14.039713 0.8482247 9.807513 -18.68398 11.936388 7.144459 -4.9312944 9.274546 2.32046 -1.947394 -14.66802 5.8844824 9.913631 -3.463129 -0.6246531 -2.995285 18.762556 14.725588 -1.8687912 0.6420945 1.6715411 6.981741 8.26241 -24.126904 -10.788143 8.282596 -6.0779696 -6.5650387 -8.631246 -1.3319244 -13.22416 7.2334137 10.368683 -8.866651 -3.7272124 9.49637 14.446039 -7.910968 -11.008857 11.269797 1.8914518 -6.379694 3.8311305 3.2850525 4.1329584 15.119312 -8.638916 -2.1386938 -0.54577196 17.34655 -2.0803006 7.824143 -7.15211 1.2990588 9.59252 8.251114 -1.5851611 -0.52788305 2.6403673 -0.9991716 -13.894371 -3.0362341 -0.21295592 -0.19098943 -14.483879 1.8877057 -3.4664295 -0.42559987 7.5248413 11.216618 8.445152 -6.185634 10.834852 9.277028 15.278042 -7.0527277 9.083571 6.8870153 8.000505 3.9878075 1.1226262 4.4605713 -3.1839583 -2.3040137 5.907128 -8.595926 9.896338 -3.716268 -1.1713526 6.7834964 7.0878196 -4.612563 7.902875 -4.1721992 4.714389 -7.26029 2.472963 1.2892883 3.2710993 7.9996414 -9.025492 1.8693621 -7.2937074 5.938411 -2.4784944 1.6965047 2.0367448 8.0125 1.2218338 6.932462 3.1086657 -6.7990665 1.7495891 -5.997714 -3.8051248 -9.430599 -7.6443195 -15.456441 -6.2399 1.7551804 -1.7196109 -5.237486 -3.7569742 8.801807 -5.357289 4.132798 -5.989428 6.057617 2.7802842 4.0674224 0.5265414 1.6928544 1.2669063 -3.795658 8.289558 0.69838434 -3.4223008 -5.454267 -1.5509175 -6.7876496 -9.817921 -2.5626783 -7.343208 8.272091 12.5268 3.8931816 7.463514 -2.6897001 -4.5480328 -5.65412 1.2613442 7.499364 -6.6705513 5.2181535 0.12032272 10.831257 3.9347901 -2.5601685 -16.577879 14.353475 -4.89218 0.8603329 2.3157735 1.8220834 -3.446426 2.1493804 8.776488 11.118073 6.0670094 3.6221771 3.4639864 3.2282407 -5.6330605 -5.733085 -0.79146886 4.4254785 5.0551066 3.9814928	(3R)-3-hydroxy-8'-apo-beta-carotenal is an apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having an aldehyde group in the 8'-position and an (R)-hydroxy substituent at the 3-position. It has a role as a plant metabolite. It is an enal and an apo carotenoid triterpenoid.
146690	2.6004453 8.419869 -3.173986 -1.9084808 -2.5980895 -4.3110933 -7.3227177 3.318746 -2.4268367 3.4256158 8.976915 -7.4056506 2.417553 6.5042777 0.8648211 -2.7344124 2.8217888 2.33027 -7.813522 3.596267 -4.047556 -1.7716185 -2.2846322 -4.169373 -4.766864 -2.580083 0.21039021 5.703205 -4.090382 -4.49162 -2.6161427 -1.7108649 2.5957332 3.3894393 3.8052127 4.558166 1.0886213 1.2386875 0.63807213 1.0989075 -0.3449603 -1.1863582 -0.827347 -0.72138727 -1.1025728 1.3744256 5.145136 -3.5281217 -2.9152625 -3.217796 7.008037 -0.5285175 1.0317385 4.1687274 -1.7689238 -1.6878935 -2.2493792 -3.524809 -2.8549252 -0.7975938 1.4620739 0.2317553 -1.9224939 0.61408633 0.028603807 2.8365133 2.8361113 3.9248555 0.074093655 -1.3140867 2.7874277 -2.0064855 -0.3944693 0.021196648 -1.03417 -4.7723813 -4.0922413 6.3163624 8.766706 5.222267 -0.4622114 -6.446755 0.045860447 5.008234 0.21603498 -3.298983 -1.3182037 -0.21153773 7.062483 -3.37644 -0.7135836 -1.3591003 0.95904493 0.12549168 -4.353919 2.328091 1.7615864 -3.6771345 -3.4150386 1.1692569 -1.0547525 -1.7278924 -4.9786773 -1.5201212 1.7140098 1.2165536 2.1930473 -3.5449257 2.2149122 2.0988986 -5.4373507 -0.88197345 -2.8343706 -1.5558438 3.789253 -1.264798 -4.2047224 -0.79117316 3.236102 5.406471 3.8808713 -2.42631 -4.1717052 -4.3843403 6.553995 -5.956077 6.4151597 5.616708 -0.09007059 3.9730082 1.4566523 -4.269642 -5.2024317 2.0981588 4.8053164 0.5009291 3.4987674 -4.652717 3.6445956 5.3717847 2.161236 -0.87515676 1.2984272 4.830688 8.126735 -1.9783185 -2.904588 8.222369 -2.4161239 -3.08595 3.3711367 -2.3654406 -7.333901 -1.6211296 0.714901 -1.6551328 2.0749252 2.0616035 1.3357532 -1.8597686 -2.8976955 2.5844016 -5.635232 -0.38475385 5.296229 -3.5919979 7.577863 4.914212 -4.535421 -4.7972913 -0.109689906 3.124798 4.453077 -3.0861397 2.2281435 0.022449225 6.4946637 2.24889 -1.7044424 3.728435 2.5073562 -0.9680406 -6.159962 -3.7956407 1.1388254 0.011727199 -5.461802 3.33872 0.72851473 -0.40097636 6.9042063 3.9879029 1.6193175 -2.394901 -5.1850777 2.3419292 4.792121 -2.401816 0.025854647 0.39714006 -0.8155227 -5.6349034 1.5684928 3.5263994 1.8266063 0.9928124 2.7594755 -6.0054507 5.259604 2.4744973 -0.74953735 5.7339463 3.7533278 2.202363 4.248531 -1.8977005 1.3426527 0.00091573596 -3.1246731 -0.9115844 2.3643124 -5.985475 -3.6964633 -4.1512604 -4.4483385 -0.81793356 7.44154 -7.113818 0.78889817 -4.5142183 1.0640739 6.187244 4.2891545 0.13584785 -0.011000827 -1.1327207 -3.4702103 0.9993126 1.5881561 -2.3416193 1.0974014 -9.062756 -5.3541107 0.3118111 -0.007986918 -0.7224508 5.2100697 2.1147466 -3.788447 3.816353 3.8674767 5.809091 5.056767 -1.0136693 -4.736659 -1.2655939 5.109021 -4.620771 -0.9403711 -7.4976125 2.3382647 -4.4757833 -4.532611 2.1553988 -6.1773095 -0.81053996 0.3113182 2.5406272 3.163654 3.4361005 1.4009262 -1.3583648 1.7358886 6.940042 5.7640734 -1.9348414 5.198803 3.6251304 0.68014 -2.9747984 -9.483052 -2.4190168 -5.8583736 4.1878543 5.281773 -2.427019 -0.5512962 0.9023448 3.0137205 2.6769114 2.5624049 1.2713004 5.1701527 -2.688059 5.587789 -0.4880538 1.0705245 -0.080364615 1.7925961 1.8115568	Furagin is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [3-(5-nitro-2-furyl)prop-2-en-1-ylidene]amino group (the configuration of the C=C and C=N bonds in the grouping that links the two heterocycles is not specified). A nitrofuran antibiotic with properties similar to nitrofurantoin, furagin is used in the treatment of urinary tract infections. It has a role as an antibacterial drug and an antiinfective agent. It is an imidazolidine-2,4-dione, a nitrofuran antibiotic, an organonitrogen heterocyclic antibiotic and an organooxygen heterocyclic antibiotic. It derives from a semicarbazide.
33931	0.28317726 1.8573186 -2.0011287 -0.5161787 -1.7107823 -1.0335081 -0.8421376 1.2181668 0.57134295 1.4473516 2.142089 -3.3308723 0.5536499 4.5571527 0.19760996 -1.8778775 2.2515538 0.031754434 -4.846119 1.2989032 -0.34951258 -2.99329 -1.6579874 -0.4980936 -0.6531992 -0.27644503 0.84168637 2.9057353 -0.4133772 -2.267122 1.1316875 -1.8098207 0.12233174 2.6535234 2.6708488 1.0255548 0.25078657 1.3103386 -0.7072816 -0.37791228 -0.4105565 0.9633178 0.36189044 -2.81506 -0.7238291 -1.891502 0.4869089 -0.43313083 1.2742964 2.8323126 2.425014 -0.49246085 1.3393446 2.1031954 0.08011645 0.25041714 -1.2983447 -1.8641804 -0.826146 -0.14068815 0.1374407 -1.165454 -1.3889364 2.169536 -0.34180468 -0.3465951 1.9216188 2.8610044 -0.2870724 1.035555 0.32696486 -1.4250337 -1.7697891 -0.36004007 1.2129261 -1.6423742 -2.2708783 4.0011864 2.7549975 2.638914 -0.07655614 -0.77819675 1.0306191 2.1049328 0.5043667 -0.5877484 1.003019 -1.5541553 3.6361344 -3.289083 -0.118647814 1.3369851 0.36353976 -0.46087313 -1.2264922 1.5826786 1.4267038 1.6570871 0.62091434 -0.22804633 0.15121122 -3.3920746 -3.9757392 0.7478675 1.6011902 1.284842 0.80557114 -0.9947378 -0.6395848 0.07639584 -1.545874 -0.025132418 -1.851294 -2.056332 2.2777252 -0.36272022 0.39718717 -0.5532167 1.545493 2.9804385 1.6049027 0.16192266 -2.0344963 -0.757612 2.1486938 -4.045604 3.631483 0.84180284 -0.6124909 3.3780642 3.1390784 -0.019280508 -3.5220861 1.0146388 5.1925597 0.86038554 2.1273699 1.5299405 2.5222015 4.5828586 -1.2661968 -1.296793 -1.8760347 1.346025 3.3280747 -1.9343824 -1.2291052 1.7409385 -2.853081 -0.44418624 1.1648704 -0.5900804 -7.377427 1.1831961 -0.9557608 -1.5171158 3.7084064 1.5972159 0.6750523 -2.8435612 -2.2747557 1.1771632 -2.121132 -1.5615864 2.4280145 -0.5000224 4.7046704 2.846158 -2.696119 -1.7490981 0.06167254 2.558751 2.1978836 -0.20363271 -1.6120952 -0.3581137 2.0608134 2.7191894 0.077410415 1.6775314 -0.14878592 0.46164262 -3.2592273 -1.3691276 0.79756844 -1.815192 -1.6258701 1.6296785 0.9876865 0.23552328 -0.22638528 2.060359 -0.032785453 0.7598269 -0.67610025 0.090882406 1.5641358 -0.83749485 0.32019183 1.2933522 -0.026346616 -3.5384078 -0.025044128 3.2575052 0.2248275 0.4701969 0.22765946 -2.698506 1.2975427 0.7718674 0.5104897 1.5110521 1.4071014 -1.4937336 0.57563335 0.7922803 0.34822154 0.07943219 -0.6803704 -1.0094029 -0.37097585 -2.7336106 -1.1974062 1.5433695 -3.405698 -1.7000948 0.39088017 -1.5241126 0.158465 -1.3992662 2.4034057 1.3437823 1.8658427 -1.4430641 0.032557752 -0.07191853 1.2944474 -0.49463424 -0.5136553 -2.3882384 -0.9929193 -2.590813 -2.1709077 0.077830754 0.859215 -1.4213682 1.3879775 -0.24261343 -1.0680482 -1.418264 2.5246117 2.6375008 -0.79669917 1.3550189 0.49657625 0.2637331 1.6367564 -2.1754346 -0.688427 -1.3367203 -0.121083215 -2.1579914 -2.3346746 -0.46014294 -2.0059638 0.7399187 1.2828178 0.048477873 1.2705137 1.3809651 1.0814931 -1.798213 0.3121311 1.9237466 1.255732 -0.3103863 1.3759061 2.033933 1.6270071 -1.0904192 -4.196582 -1.0588124 -1.2968634 2.837575 3.1666052 -1.9073566 -1.223801 0.1659626 3.7041032 1.2475718 -0.25050676 -0.083786204 4.3877816 -0.61272615 0.27346706 -4.0338454 1.8212979 -0.94250953 -0.5064219 2.9679735	2-ethyl-4-hydroxy-5-methyl-3(2H)-furanone is a member of the class of furans that is furan-3(2H)-one carrying additional ethyl, hydroxy and methyl substituents at positions 2, 4 and 5 respectively. A key aroma compound in soy sauce and fish sauce. It has a role as a Saccharomyces cerevisiae metabolite. It is a cyclic ketone, an enol and a member of furans.
5283321	3.0173922 3.879395 0.43421546 -1.87679 -1.4861953 -2.2272043 -3.4717524 0.6523437 -5.340537 3.8124032 6.644516 -2.468201 3.0191672 2.6661782 1.4972 -2.954215 3.872812 2.1321363 -6.093983 1.8698261 -0.44728547 -1.8319902 -0.32510653 -1.6866645 -3.3932028 0.01944518 2.6327078 4.595572 -1.3888747 -3.1238954 -0.33393282 -1.0955327 -2.1376448 1.7354592 6.6555266 3.3814995 0.94038534 0.4125607 1.6476649 0.94228613 1.1084572 -1.6635346 -0.19543867 -0.18509205 -1.1293095 2.8810587 0.39181477 -0.35776168 -0.8916165 -0.713023 2.8814936 2.3154895 0.9934441 1.3303859 -1.1712166 -0.55333734 -2.7196128 0.1230921 0.9192589 -1.569355 0.77849436 -0.8289697 -1.3125236 2.6205761 0.6714018 1.0709144 1.6952769 0.5685599 2.6323962 -4.72231 3.259968 -1.1006659 -1.9111784 -0.51798725 -0.37718916 0.3844781 -2.4582248 3.1569016 1.259454 2.4554086 -0.6276634 0.9391025 0.22777961 4.600343 0.4469724 -0.23089163 -2.8366265 -2.2345464 3.2771962 -1.8116516 1.8183312 1.4102042 2.7848372 -0.4288618 -1.353548 0.78137517 -0.77848995 0.2915257 -0.63419527 0.55785805 1.5047557 -0.899955 -1.8865058 -0.034080558 -1.9244587 2.680752 -0.8034041 0.2593442 1.5440272 1.037935 -1.8682771 -0.58177 -4.2183414 -2.9664829 -0.83319044 0.34157267 -3.0876296 3.7847223 1.8398852 3.0030293 4.2375393 -1.3688855 3.5985727 0.62321866 3.5887582 -6.5203223 4.0232887 3.1045477 -1.2483444 2.7091765 2.409919 -1.5772947 -2.1751907 1.6489073 2.164095 -1.9095486 1.0414163 -0.6190731 3.7123682 2.711939 -0.0008106278 0.07625886 1.3540071 1.3400484 2.445186 -4.422339 -1.9324639 2.617581 -1.8200486 -2.3342009 -1.5744545 -0.9311179 -3.2024155 1.0825901 1.6343045 -2.0536056 -1.6632494 2.0809615 4.4737945 -0.55571496 -3.4273124 4.045466 0.8822353 -1.1439502 4.070966 0.58586144 0.2935198 4.6571765 -0.98546386 0.36758494 -0.58867145 4.7306447 -0.5694807 2.0169973 -1.4315205 1.9468919 3.6668277 0.4439009 -0.74839056 -0.3920516 1.3175683 0.836679 -2.856838 -1.2676668 1.0389515 0.2330727 -2.8338287 -0.464056 -0.37799668 0.7944328 1.0335244 3.5757353 1.9515237 -1.1042956 2.714667 2.570853 3.6001632 -0.24077754 2.5516028 1.8541403 2.0964255 1.158553 -0.13670214 -0.6573624 0.31077397 -0.808609 0.74962914 -2.5590258 2.2241251 -1.4204123 -0.81349456 1.9931303 3.8352156 -2.1161504 2.2870262 -2.4312139 1.9922034 -3.124803 1.0574231 -1.0344164 -0.6906655 3.9409876 -2.2460175 0.46331847 -3.0497618 2.1902044 -2.5540493 -1.1638111 -0.6870968 1.3362337 1.5420406 1.0794235 1.6834608 -1.3396807 1.2166872 -1.0362127 0.0036007613 -2.9923182 -2.2133994 -4.5932217 -2.74231 -0.8308167 0.5289596 -1.7172868 -1.2930809 3.229794 -1.5259037 1.1732274 -1.4327997 3.5652833 1.9586272 1.311216 0.8654364 0.08990194 1.2558744 -2.506824 3.273362 0.80903405 -3.1119611 -2.53713 1.6805619 -2.3367796 -2.3972416 -1.9830031 -0.7902043 1.7388959 4.5099792 -0.124493256 3.1445987 0.392765 -1.446473 -2.0328612 0.13777083 0.69573426 -1.4829603 3.33011 0.7057355 3.0855098 2.7142267 -1.4438523 -4.184189 3.594226 -2.5198631 2.1415217 2.1898017 2.5546985 0.80881315 -0.61744314 2.5007265 3.5364037 1.379137 1.2241372 0.44003698 0.14475228 0.20918073 1.0731168 -1.0333763 1.5883112 1.0754592 0.7466934	(E,E)-hepta-2,4-dienal is a heptadienal in which the two double bonds are located at positions 2 and 4 (the E,E-geoisomer). It has a role as a flavouring agent.
90659904	1.8382362 2.5834484 0.9122253 -4.472611 0.18976673 -3.4672077 -1.3832406 3.6546123 -3.3369534 2.2627752 2.9326293 -5.76209 -0.1765986 -1.8497453 -1.7965459 -3.4513252 -1.1106675 1.3262789 -4.503506 0.34015355 -4.801395 -3.5838182 -0.90093035 -7.33277 -1.4068954 3.9410136 1.4825639 4.3037505 -3.144829 -4.360282 -0.7452517 -3.9439335 -0.7628497 4.4220552 3.6139574 3.3802907 -1.8614018 7.0461645 -1.6410877 5.5715785 -2.1519377 -4.3730364 0.17910634 -1.1167742 -5.9571905 0.9094442 -1.4745648 1.6698012 -0.60768896 3.8743348 4.0108037 1.8494574 3.2699306 3.824809 2.841236 -2.8210876 2.528745 -1.1953712 -0.24197662 -1.6074818 -0.4250862 -6.420176 1.9102343 6.469035 2.938686 0.49434605 0.7125341 -1.7328109 1.9173133 -0.9080901 0.7843683 0.4253279 -3.661629 2.254201 -2.6329877 0.15806293 -0.77002543 2.5828032 0.6548961 1.0893477 -3.942789 -2.2249453 0.313864 3.1374092 1.4798436 -1.3614813 2.0467536 3.0433803 5.708357 -1.8421686 0.6169399 3.7296317 1.6349177 -0.4572133 0.08043578 0.7562023 0.38271192 -0.3419684 1.9936174 2.882905 3.067648 2.069777 -3.381526 -1.9657977 -4.5380907 2.6900926 -0.47017992 0.8818104 1.0875095 4.9645557 -3.1230588 1.5544355 -5.0871844 -0.7327255 0.9400733 -0.7366433 0.07774976 2.0533762 3.4089243 4.6706395 6.3840203 1.6699538 -3.8986187 -0.8599626 0.6448356 -6.1634555 3.9142194 6.1859775 -0.3806088 2.353096 6.7323575 -3.1709123 -3.255092 2.2244978 3.5790844 -1.3565644 1.7139313 1.2819965 8.86141 -0.87379456 -3.7312508 0.14098503 -0.092442125 4.1804204 6.0307326 -8.198436 -1.7134032 4.7363462 -3.3247962 1.7993995 0.9208527 -0.01592097 -5.3288765 1.4311393 -1.8775929 1.0118542 4.3862467 5.3788633 7.1377916 -0.119279556 -6.526896 1.6515865 -2.541094 -4.7698703 3.8231003 -1.3597801 3.8614721 3.9818265 -3.3960295 3.9878523 1.7129722 5.357088 -0.51101214 0.7770746 -1.268621 -0.7298551 7.2365 4.0281463 -5.4858465 -8.446262 2.1678078 0.59778 -3.4342668 1.6722549 4.1867366 2.0675902 -2.1514297 1.3397927 3.0283878 5.5108395 2.12618 7.798456 -2.1098087 -0.11114544 -1.6122743 1.0067681 1.2435021 3.7222319 1.9012259 -0.012404099 -3.8873823 -0.4931706 2.1199758 3.331919 0.7656228 -3.9887083 0.6668463 0.441943 1.1057111 1.8212776 -1.7618598 -0.3519952 1.8061771 -4.5057664 0.6246598 -0.94836617 -4.617405 -2.1509843 4.2533493 -1.9716372 -1.6092799 2.9746158 -2.6861928 3.310421 -10.472736 0.43229687 -2.1096435 1.3202072 -4.2101464 3.2470422 -0.053212684 1.1948943 -3.2187696 -3.414526 2.2199903 -0.10256305 6.5985007 -0.59420824 -2.1386585 0.24987915 0.4140953 -0.9842118 1.3808044 -1.648918 3.6235073 0.66341245 0.7083345 -0.48075134 -2.844126 2.9122148 4.510309 0.39848816 -1.0008489 2.2214525 -0.005090311 -1.4836988 4.6373377 -3.2977245 -3.1227243 -2.24603 1.9860096 -3.513358 -0.006636828 -2.159969 2.8920932 1.5768077 0.5222522 -3.3932648 4.9050293 -2.2566438 -2.0304904 -1.7753552 1.996813 2.3157473 2.117964 4.6564293 -0.8452989 -1.8831599 2.259128 -2.1399121 -3.7577734 -0.14944816 -1.1459911 -1.4988971 5.51019 1.328634 0.62056375 -0.90868104 3.5304706 1.8475759 5.9659357 2.0760539 4.3148694 -1.6668748 0.50820863 -6.2697315 1.9756966 0.307205 3.1793349 3.4289992	7-hydroxylaurate is a hydroxy fatty acid anion that is the conjugate base of 7-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 7-hydroxylauric acid.
7006473	-0.17380261 2.2346952 1.5182732 -4.8344135 -3.196203 -6.132479 -0.16956167 0.83390933 -1.9070579 0.29173222 4.189571 -4.262448 0.060199507 -2.1150773 -1.7043355 -2.2717068 -3.1110973 -0.9329437 -3.551608 1.8050765 -6.493099 -4.1417265 -2.5813072 -3.6259067 -2.759655 1.3098047 2.8584998 1.8786447 -1.0779736 -3.2121015 0.92223364 -4.2582946 -1.0670258 3.739503 3.250882 2.8352695 -0.68330735 1.2772803 -0.16690952 5.7958755 -1.5752882 -1.9007605 -2.0446017 -0.7909919 -3.4721334 0.42536408 1.4564388 1.1383591 -1.9280536 3.6479874 5.8162704 1.0674353 0.78734636 2.7761788 2.8895264 -0.0059109777 4.227679 1.1332395 -1.1401144 -1.0467476 0.12711906 -2.620945 3.0406954 2.4158566 -3.2216985 2.0543988 4.06872 1.5948687 0.07926267 -0.20449184 0.044488154 4.210923 -4.3211255 -2.1578085 -2.8084915 -0.21384615 -3.7642515 -0.83043784 0.054606795 4.7190137 -3.6913202 -2.3707724 -1.8420208 3.1069694 2.650406 -3.3362694 0.43178147 3.2280416 2.4768534 1.498672 -1.4031887 -0.7777246 -1.6731405 2.1401913 -2.0896544 3.1573796 0.63640034 0.9825578 -3.1361053 0.42277455 1.8579142 -0.32039624 -2.0968745 -2.2917902 0.22640169 -3.0485044 -2.822757 -0.29914117 -1.2848372 2.3891191 -2.407465 -4.7031627 -3.2539678 1.4231882 2.622989 -0.8249285 0.6948207 2.328633 2.3193142 2.1703143 2.3348281 -0.7851654 -2.7675636 -0.403648 1.742611 -3.9042258 6.1532717 5.8680906 -0.49881476 -0.14127398 5.22314 0.8071673 -4.288757 2.3124475 2.868421 -0.73569536 -0.7059267 -0.6771992 6.751809 -0.7017813 -0.9543712 -2.1944876 0.446668 3.9870784 4.4084496 -5.3925233 0.52566123 2.0448854 -1.4507127 -0.75870407 -0.46764287 0.527771 -4.8243566 1.0740033 1.7199916 -1.243281 3.1540594 1.5230125 2.6945338 -1.8831987 -3.8069246 1.0453854 -0.78006834 -4.079118 0.8445135 -4.461834 5.07612 1.5297678 -3.102594 1.3292273 -1.7886325 4.3612947 0.56316686 0.24182321 -0.74797195 -2.3313725 5.19103 5.506976 -3.7632568 -7.275018 3.3714397 0.25599545 -2.580985 2.6370637 2.1085649 -0.077648014 -2.0167105 1.8441081 2.4088554 3.9999204 3.7872922 4.8772106 1.0179374 -3.010974 -1.697447 -0.02531463 2.2009213 1.7834321 1.038583 -0.47385672 -2.138216 0.4537429 1.3649101 3.1973815 -1.0420139 -0.5193214 3.561479 1.6053329 2.4812822 2.3373103 1.6917809 -1.5588093 -0.6367686 1.037266 0.99263203 2.7467165 -3.702993 -0.086411014 1.5354954 0.9969804 0.736163 1.2504356 -1.6526963 1.1298422 -4.747906 -0.3662224 -1.0620416 1.0475032 -4.4070344 3.50679 -0.027548015 3.0346658 -4.022575 -1.4290003 4.17498 -0.4061817 1.9159106 -0.65831155 -0.39721516 0.8401992 1.81927 1.6735388 -0.17675257 -1.1916845 2.3198302 -2.1525283 -2.0116131 0.81006485 -3.718842 1.0682994 4.3156366 1.6673337 -0.19184321 2.9829414 -1.4248835 0.12168038 2.8620293 -2.0284128 2.6084878 0.87578744 1.3200172 -2.1237347 -0.47323748 0.7466693 0.5092055 2.218067 2.061973 2.0843735 4.9935393 -2.1274402 -0.060765468 -0.2732486 0.66586214 2.2532055 5.0971007 -1.3769791 1.647666 0.4547413 -2.668007 -1.2762601 -2.0957308 1.0262244 -1.9094276 2.0585456 4.698686 0.071041375 -1.2361009 1.5012953 2.2300181 -0.95344687 7.0171523 -0.0069518685 3.3160295 -4.8177624 -2.4323962 -5.11034 -2.4675941 -0.192036 3.1872149 0.8543689	Ala-Thr zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Thr. It is a tautomer of an Ala-Thr.
163066	5.432118 6.965273 -1.2766953 -7.206309 -3.57156 -12.625208 -3.8897018 1.4269807 -3.8851874 3.6659408 4.869307 -9.20605 -0.81209755 -0.47393146 -1.4776926 -1.9571333 4.456111 1.3343186 -3.9718516 8.2654 -7.712044 -0.8788475 -10.949514 -9.764019 -3.7738357 2.4994624 4.1864014 11.9978075 -6.0758677 -3.4136395 -0.02179277 -0.10380909 -0.9775331 9.942917 7.576708 1.2514203 -1.5096567 3.1406455 1.6446075 5.246778 -4.9773836 -1.0204135 6.095629 5.049921 -7.4954863 -0.6649911 2.5604026 -1.7565992 -2.7249222 4.4383063 6.3117003 0.82045007 -0.3124723 2.9608445 2.3310618 1.7358572 1.5651993 2.771038 -2.5534766 -2.3662384 0.34187886 -8.252151 1.292293 10.175169 -7.015191 3.1699195 1.2803423 3.8084815 0.5805886 2.5126607 1.1556273 6.42571 -6.4947114 -3.1730988 -2.1069508 -4.592908 -6.275938 5.439257 1.3395255 7.602195 -9.117392 -3.0918074 -2.9031115 10.203143 6.1784577 -9.729322 -1.6381707 1.17682 10.003044 -3.4356127 0.14617988 0.36763468 -3.9194906 7.5252132 -4.8086677 3.8832946 -3.2112267 -1.5571662 -4.872914 0.7234605 1.7255213 -3.3505409 -7.6581345 -0.57785475 1.2501556 -0.11364731 -7.787766 -3.5787475 -5.720545 9.618751 -2.9238312 -3.7206013 -2.341446 3.5324707 3.3816342 -6.60441 -0.31807077 4.5959134 6.3836145 8.228352 0.47002393 1.7453555 -3.6238866 -0.35836715 4.8093085 -8.971323 15.5740595 6.7254205 -1.1542876 2.917343 8.31436 2.0432458 -10.80341 10.275966 9.1854 -0.89848095 1.8002086 4.6394887 10.647547 4.6184416 -2.3884053 -0.98982996 4.0888543 6.8170447 8.446209 -7.9738684 -5.6338205 10.176397 -3.8262773 2.815507 -0.9768614 -0.33744928 -2.8140821 0.6013458 0.122467004 -1.689198 3.646966 4.9349294 6.6704264 -3.3768888 -11.53633 -0.3523555 -7.526305 -6.20616 -5.2956142 -10.617714 15.854766 6.9783416 -5.2665586 -2.4116051 -6.4692106 1.9432743 3.8088393 1.3140035 -2.397827 -2.655421 6.3194156 10.161815 -9.623919 -6.4297724 5.6316752 1.3792454 -6.277089 2.8677266 6.054111 2.8900473 -2.7737546 -0.96880853 2.1282115 7.403079 9.894372 5.977571 4.8650923 -6.1112266 -6.2158346 0.105256334 2.6417153 0.80472887 3.8717644 0.5222933 0.072399 -2.453528 2.7251313 7.5120463 -0.6081111 2.1196232 6.737368 2.2245858 1.9599271 7.6801944 2.5363193 -3.0237958 -2.08531 -0.036019623 5.4849105 4.6039104 -4.4051886 -7.0845337 0.33877286 2.5376549 4.0685763 0.5573619 -4.7654977 -0.36873877 -7.902934 -2.2181683 -5.489264 1.7939074 -6.8114924 7.113249 -0.32037023 0.735343 -4.1428127 -1.9769081 5.926779 5.449564 3.8472023 0.76057804 -1.6295598 -2.1890855 -0.08361533 -2.4406981 -4.072609 -0.55757934 -5.12436 -4.4037433 1.3492515 -0.6529891 -8.964745 -0.32850927 11.269952 4.34237 1.5481503 0.764897 -2.280761 4.068233 6.329668 -6.610638 1.2039368 -1.692372 -2.1608818 -3.4269595 -4.066932 0.019629493 -0.08572969 -0.3907175 4.742882 2.032173 9.764992 0.2633603 -1.4392953 -1.9410453 3.0192215 7.304195 9.6139145 -3.342976 -2.5343814 -3.644997 -7.07541 -5.478638 -8.101247 -0.2954721 -1.1976472 0.95293856 3.898347 -2.4965394 -1.4759091 -1.9988427 5.923124 -0.9990397 11.098719 -2.3362908 7.540249 -4.5071654 -3.4757416 -10.372683 -0.47597304 -3.9639814 4.189389 2.8397796	Captopril disulfide is an organic disulfide in which the disulfide bond links two units of captopril. It is a secondary metabolite of captopril. It has a role as a metabolite. It derives from a captopril.
4195	-3.031989 3.7981784 0.2950837 -3.724114 0.9999229 -5.052424 -4.9928007 0.9975387 -2.9180326 1.0246894 6.2300186 -6.035225 1.1650442 4.614368 2.7886393 -0.6161735 0.9651335 0.024264768 -9.907963 5.144455 -3.3230584 -4.541774 -0.21576747 -6.1214266 -1.9446474 1.7866893 0.47398317 6.311877 -2.2927809 -3.6224577 1.9923052 -2.5419223 1.9725734 5.0189533 1.2671347 4.819279 -0.6276568 3.924683 -0.13400081 1.5480708 -2.3700154 1.1941655 -1.463259 -4.2073827 -0.6899259 -3.9468338 3.5636845 -2.3854418 0.15154071 5.341079 4.8736534 -0.084320426 2.5393858 2.0775137 0.9601803 0.33187747 1.1869652 -0.97631 -2.033236 -3.185944 -2.8257363 -1.2693793 1.0174062 3.6870503 -0.11920612 -1.7529261 1.9866768 -0.2116749 -0.025603235 2.8462794 1.3068149 3.2102175 -2.815891 2.6113658 -2.4176307 -0.61314285 -4.8615737 5.0859733 4.012968 6.745372 -3.1213243 -3.5276983 -1.1218092 1.3560255 2.5602448 -2.7322578 -1.0641589 -1.0022662 8.921625 -1.3645483 -2.7594974 -2.576279 0.5206282 2.6877563 2.2193947 2.2937474 1.3334982 -0.06485398 -1.3907511 0.97647965 1.3817092 -2.6976657 -4.285507 -2.914555 1.2234967 0.9352884 -0.96680504 -5.054557 0.8875488 3.9938226 -3.9190035 -4.1812205 -4.923511 -0.018217742 5.25239 -1.9918126 1.6356341 1.9962165 -0.27438816 2.6528223 2.5709107 -0.48489767 -3.521459 0.05984947 4.284262 -6.8146043 5.8233604 4.792841 -2.9275339 2.7947495 4.728405 0.27078953 -5.37485 3.0507054 5.7217603 1.2812959 -2.7442677 -0.21228325 5.744398 3.1770332 -2.8417776 -1.328976 -1.844606 2.6960597 6.7278852 -8.498462 -1.9139885 2.7778256 -4.9769564 2.7360148 5.1072993 -0.7177427 -7.205249 3.0017638 -1.6977285 2.9103425 6.2217026 1.8854845 3.4109132 -5.383005 -4.8584 -0.7535669 -2.977031 -3.536289 6.083678 -3.2566478 7.199013 4.912075 -2.9671295 -1.2504927 0.16951697 1.8543923 3.3673038 -1.65287 1.7297873 -2.556738 5.192706 3.5919771 -6.342595 -4.0399103 4.091254 -0.5529316 -4.6578054 -0.35201567 4.8876038 0.61020625 -3.4641263 1.5340647 0.33801797 2.280849 3.2330234 0.9335129 1.0806777 -2.2359214 -2.8022826 0.2279112 1.9188728 -0.37198424 1.2781036 -1.3434796 0.19510216 -3.4638357 3.0009274 2.6165624 0.28585544 -0.9723877 -1.4375755 1.0638783 2.934436 2.980345 -0.68180823 2.9515367 0.6846686 -0.7674141 2.311965 2.2070768 -3.465101 2.877825 1.0905393 -0.7005966 3.723586 -2.648799 -3.7633202 1.132307 -6.6810846 -0.5263735 2.9009888 0.25990033 -1.4178478 -0.7622536 0.815204 6.5435348 -2.642414 -4.0724106 0.49116623 1.3763441 0.9808936 0.43473223 -0.29833823 -0.56570333 0.98837435 -0.1509517 0.19584031 -1.0409895 2.075604 -1.5619277 0.8646257 -1.0486974 -2.2413988 2.308122 1.9739043 3.037133 3.4910038 0.35336888 -3.5295653 -1.3268037 2.3633595 -3.8932421 1.381755 -2.3686402 -0.90958345 -4.2819076 -2.6062756 1.7720754 -1.1622896 0.35894078 0.80995387 1.8396314 2.3856018 0.6971709 0.35238516 -1.7784 0.5792629 3.797845 8.25343 -2.041157 1.3016412 1.1958126 1.5431972 -0.048426554 -5.7749686 -4.4241266 -4.2225876 3.734215 6.017138 -2.102543 2.6780531 1.4267564 4.265718 -2.0790572 3.8485043 -0.07779978 6.3607864 -3.1846824 0.72711116 -5.4129424 -0.1934439 0.2992786 1.9978702 4.9632688	Midodrine is an aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-(glycylamino)-1-hydroxyethyl group. A direct-acting sympathomimetic with selective alpha-adrenergic agonist activity, it is used (generally as its hydrochloride salt) as a peripheral vasoconstrictor in the treatment of certain hypotensive states. The main active moiety is its major metabolite, deglymidodrine. It has a role as a prodrug, an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent. It is a secondary alcohol, an amino acid amide and an aromatic ether. It derives from a glycinamide and a deglymidodrine. It is a conjugate base of a midodrine(1+).
118797968	-0.5141211 4.058027 2.4323168 0.31599844 0.8867446 -8.339958 -2.225998 -1.3899695 4.682101 3.175378 -0.5280376 -2.4859748 -3.0669842 3.5856738 1.4449636 -1.7571666 2.9477792 -1.9313018 -12.893636 5.305127 -1.1372337 -5.094875 -6.093007 -4.193271 -5.20343 2.1268063 -0.1973402 4.3928566 -0.8871211 -4.1635504 0.49978185 -1.0762697 0.6208461 5.215802 9.526093 -0.4813735 -2.8440733 7.196587 0.74309355 -0.6785545 -5.5957603 -0.8170421 0.18884084 0.8672713 -3.2410288 -0.8498182 -0.3855949 3.0008833 -1.3538018 8.941919 4.387575 -1.4231185 4.9531393 0.25557286 5.291369 -0.52102274 -1.1168052 3.809648 -0.6712475 -1.9569967 -0.20513645 -5.0466037 0.009475663 5.1447587 -0.8647815 -0.047304977 1.1820698 -0.18904793 -0.39427966 -3.1997879 1.0356809 3.3905823 -3.5960648 2.5615876 -0.9110705 -1.9051454 -6.909324 6.3372707 -1.244142 2.268824 -3.3332562 -2.579743 -1.8749791 3.8568854 0.6151886 -1.3386949 5.344205 1.6608167 5.8114305 -2.4042103 -0.23610383 -0.9197264 -0.14503087 0.16140261 -1.0938122 -2.4218113 3.3268194 0.5184803 0.4364097 0.55250907 5.1749864 1.5520529 -5.6305337 -0.10124637 2.060079 3.4283094 1.0358788 0.74962085 0.3359825 4.054153 -3.5822287 2.6994886 0.98121417 -2.7208369 7.368522 -3.1548114 -3.0838754 2.5145707 4.774207 4.5108943 5.5868287 1.0229627 -6.2328687 -1.1989129 2.5264144 -10.67619 7.9922714 4.464344 -4.8349724 4.7594285 0.68136346 -0.8332143 -3.9832385 5.6843157 9.728045 1.7127795 3.1347787 -0.5587666 7.41463 5.116092 -4.418221 1.8707358 4.398351 1.4211534 10.474802 -4.0073056 -5.30122 8.829965 -6.917547 1.5138052 4.404325 0.8585533 -3.075673 1.8546711 -0.32696337 4.0033317 6.7612357 6.4504356 9.35773 -0.6703738 -7.7963257 1.2101991 -3.1999915 -1.0882237 3.2992413 -1.0601636 12.605444 3.782707 -3.142836 1.0887798 3.4128847 5.8414207 3.5094955 -3.2734342 -0.71304464 -0.24318328 7.7965193 4.0950146 -3.5485892 -2.3218079 -5.21444 1.7324805 -4.2952037 -0.998281 1.8476564 -0.39255643 1.1268158 -3.8049717 1.8799483 0.5148405 5.4011207 4.11888 -0.69603646 2.2981248 -0.07521626 3.632004 0.75196975 2.0261714 3.182435 0.31107724 -0.06447845 0.07141638 2.91169 5.3497877 3.238146 -1.7835659 -2.3352034 -0.30044335 -0.29927856 3.0131872 -0.12599364 -0.4397152 -2.9296525 -3.730391 -1.4651158 4.375542 -1.6075292 1.4365218 3.9440095 -2.5421088 -0.7950776 -0.6392835 -0.041441455 3.7576256 -3.9877257 -4.113276 -5.332598 0.090927176 1.6915424 2.9844406 0.13452785 1.9722705 1.1105657 0.5298496 -0.6938512 0.86522675 6.6392508 0.6639011 -7.454208 -3.155413 -0.56709576 -2.1581388 0.297383 -1.6620896 3.6428723 1.0974051 0.91893244 -3.7693336 -1.6457465 0.034847237 1.7342088 1.5015854 -1.3492306 3.2003663 4.2428665 3.374142 1.1692778 -8.440023 -3.9259753 0.22275263 -2.6868184 -2.5015664 0.8994259 -2.3281069 2.8112006 -3.2028391 4.478916 1.2571883 4.3924174 -1.8095967 -1.1809275 0.14446537 0.5866457 2.3033843 8.73773 8.307818 -0.7555976 -1.7972554 3.0724983 1.6062738 0.2077327 -3.3563938 -1.0083616 -1.2051109 5.4692783 -2.4433265 -3.1302772 -2.6786754 5.96696 2.650914 2.6380398 -0.16901359 9.561685 -0.69246596 3.8344646 -6.780763 -0.6651568 -0.8966582 4.7175226 2.674887	But-3-yn-1-yl beta-D-glucoside is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a but-3-yn-1-yl group. It derives from a but-3-yn-1-ol.
49852300	-0.13503844 3.239594 0.9048928 -2.4181654 -3.2904248 -5.338671 -0.36253643 1.2829617 -1.5119737 1.3046695 1.8711724 -3.940103 -0.20830962 -0.96424663 -0.8429003 -1.5901057 -1.0856299 -0.8860025 -4.7087965 2.058831 -3.9207134 -4.947948 -1.4614989 -3.6724434 -2.4760447 1.2907838 2.143183 3.0718145 -1.6055816 -3.749439 -0.55719066 -3.4397192 -0.7970852 2.7586243 2.670395 2.9821105 -1.0892016 2.4964685 -0.85883224 4.9633555 -2.3067038 0.2960052 -0.6000466 -0.49309358 -2.9959447 1.0820174 0.5558742 1.1520835 -1.8615555 2.5035875 4.694616 1.0184175 1.3486512 2.4182105 2.635864 0.60899824 2.4952247 0.70985645 -0.52743036 -1.4097139 0.6726556 -3.3251758 2.0350134 2.270674 -2.2205727 1.158785 3.4024792 1.1017379 -0.24520843 0.25346947 1.5821142 3.7548318 -3.832325 -0.7341176 -1.9638058 -1.0902967 -3.1037476 -0.02361478 0.46504685 1.9896134 -3.2983818 -3.0899975 -0.7706172 1.6930857 2.6016772 -3.3947914 0.5273509 1.9570682 2.5352533 0.34560734 -0.781151 -0.9434576 -0.17784768 2.2661757 -0.56033576 2.8770788 1.111538 -0.18420537 -2.6476467 -0.62518394 2.3681602 -0.897272 -2.3741758 -2.9980102 -0.3158853 -2.367652 -3.1857994 0.9807029 -0.29190445 2.0134494 -0.89613235 -2.658468 -3.4029164 0.38250342 2.048863 -0.24256837 0.20276004 2.1013193 1.64246 2.0988858 0.95080084 0.0163984 -2.6199126 -0.5216848 0.005492002 -1.9395444 4.1622815 4.7613173 -1.4610927 0.55774796 3.2008762 0.7586538 -3.7853715 1.6322412 3.0935555 -0.71134764 -0.7239058 0.08466591 6.451013 -0.03477983 -0.8376634 -0.9896021 -1.5650179 3.3160532 4.4009404 -5.247707 0.16154692 1.8234458 0.33411223 0.34360972 -0.26539654 -0.15771985 -4.716425 0.40151674 1.3307459 0.52110815 3.8442683 2.1249936 3.1249835 -1.3787917 -4.0840573 1.2740694 -0.26066944 -2.9955108 0.69103986 -2.5691586 4.832812 1.3880095 -1.8065715 1.4084811 -0.8018091 3.8100374 1.6651865 0.04198274 -1.0753112 -0.020603511 4.12114 4.841355 -1.424727 -4.946409 1.1130128 -1.1495706 -3.7564209 1.4579597 1.4478501 -0.29240042 -2.4730363 1.4736199 2.1649683 2.3730438 2.9220064 4.03015 1.2667946 -1.4406093 -0.73047584 0.8903084 2.6286097 1.4062898 0.09300435 -1.0729387 -2.3114336 0.41745222 1.4402852 2.6621556 0.4886619 -1.0074565 1.7650275 0.5003879 2.6827316 1.8262539 2.670458 -0.6789971 0.3627264 0.991988 1.3403116 0.8771195 -2.8644288 -0.87206393 2.4176328 -0.27040312 0.10942104 1.6120067 -1.3096082 2.0740561 -4.627717 0.1523219 -0.7639525 2.1237366 -2.7788527 2.1000795 1.0238414 2.402324 -2.307708 -0.9857592 2.997641 -1.4048057 1.8044559 -1.0638304 -2.1147277 -1.4269811 0.5178043 0.56993645 -0.018570878 -1.1058394 3.2808926 -1.4443421 -1.5017375 0.12146586 -2.176915 0.037791014 3.8643196 1.635653 -0.7923094 2.5513148 -0.96201664 -0.24661869 2.3730998 -1.3248404 0.3253949 0.09498453 1.1890669 -3.3605704 -0.26130506 -0.6996081 -0.36067957 1.9142603 1.3868803 0.59664774 2.9241536 -2.5685759 0.56954145 0.38520458 0.06276928 1.6980004 3.6025887 1.03682 0.07480182 -1.8649983 -1.2726719 -0.43370157 -1.7290915 1.6168346 0.38880837 0.37956727 2.902555 -0.35439312 -0.5463624 1.0024613 1.7538158 -0.17868331 4.817461 -0.23746747 2.976283 -3.966786 -1.0746413 -4.2969074 -1.4644314 -0.14619692 2.7036366 1.5885447	2-dehydro-3-deoxy-L-rhamnonate is a carbohydrate acid anion arising from deprotonation of the carboxy group of 2-dehydro-3-deoxy-L-rhamnonic acid; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-L-rhamnonic acid.
25202703	-0.35213313 11.743305 0.2939424 0.48664087 1.4521599 -19.310505 1.8338686 7.4047527 12.774264 3.5603628 5.1032 -6.5453463 -6.080093 11.772807 2.3450327 -4.5436807 4.63973 -3.048131 -23.785776 11.054375 -11.128057 -16.177633 -12.268609 -4.3764496 -9.863961 0.65322757 0.087779574 9.015188 -2.092058 -9.984037 -0.12796725 -2.6920981 4.132374 8.8741045 16.281527 3.684451 0.8195488 8.286936 -1.4550213 -1.2553028 -7.855061 6.9120574 -1.1338184 -5.405569 -8.032908 -0.541493 3.893012 2.963233 -1.1612066 8.9842825 15.057624 -3.8990319 9.291748 5.0485764 13.399788 -3.9647207 -4.5600643 -0.17625618 -8.548984 -2.6809754 4.7008104 -4.0914617 3.4489508 5.782695 -5.988478 3.0641158 5.886393 5.7481136 4.5219646 -4.992937 2.390406 5.550959 -13.98372 4.261892 -1.0794373 -3.8843715 -17.571718 9.932197 3.5740852 5.5511775 -7.958083 -10.444827 -1.329029 2.128025 0.7301037 -3.2561486 11.672353 4.8902164 10.1517 -6.054651 -3.096135 -0.49975365 2.79384 3.889145 -7.9296455 0.342278 11.541721 -0.1431362 2.789774 -2.7120016 6.933033 1.7097603 -14.694403 -1.6981008 6.4175644 -0.870554 1.2313352 -4.1764817 1.9955356 11.228681 -11.393827 -2.4806833 -2.426151 -1.1671691 15.879953 -3.5142677 -0.81902534 -0.6047869 11.80004 7.5233507 11.339805 -0.8502111 -17.809086 -4.006334 10.242556 -18.49902 21.269096 11.306254 -4.4329486 13.509109 5.239827 4.8879223 -16.407602 15.311818 23.792988 3.586408 10.266556 -0.23884201 16.733912 16.465929 -0.1048892 -4.1156354 0.5022121 7.709468 22.674809 -7.9502234 -3.0948572 19.835314 -13.195575 -0.4422313 10.96243 3.6312962 -20.539919 0.26474434 0.22347848 3.3378248 17.660229 10.421283 15.061888 -7.9260316 -12.628868 2.5999417 -16.78021 -3.3139172 6.271344 -8.850285 25.475418 8.003678 -15.665674 -2.8750486 8.439863 10.648429 9.710473 -4.5987053 -2.3521929 -5.005942 16.090033 9.564402 4.3969545 2.5990112 -6.341347 1.6662986 -9.885298 -1.9976676 3.0395696 -5.7225943 -0.5314135 -3.3600085 2.9617913 -4.314688 9.494771 7.096084 5.0518517 2.066749 -3.576486 5.1359754 4.8053703 -3.3081362 -4.525446 1.1190608 -6.2317004 -8.569054 6.3584948 14.492181 6.967007 5.5691166 1.4495411 -3.2370763 6.0041604 8.854365 3.469719 -1.3618402 -4.2181573 1.7360048 -3.7727618 6.4719553 -0.72922564 3.5073502 6.1688333 -3.4727764 -3.5882356 -8.085465 -5.379237 5.0569286 -6.397977 -10.334044 -6.8096466 -1.7548621 1.5445544 -1.9980841 -0.28208774 6.3048005 2.181225 1.0383687 -3.9300454 -2.0739377 10.719365 -2.7812986 -7.5374184 -5.9157457 1.4009198 -4.5048876 -5.003045 -4.882718 9.141539 -1.0206324 3.945531 -3.8456168 -1.6446168 -3.5206103 8.0808525 5.431575 -0.6177923 4.406902 1.6518029 9.474415 0.9893082 -14.2224245 -4.5022883 2.1269772 -4.2744875 -3.6240141 -2.194521 -1.1478249 0.8899216 -4.3526864 2.8878865 3.3964136 6.5277386 -2.2819686 3.0321393 1.49778 5.3650017 -1.2910918 14.906063 9.864457 1.5618241 -8.50234 3.6154528 5.8275266 -0.24372917 -7.7052407 -4.3875933 2.880157 8.762461 -10.6158 -4.377763 -6.703315 9.410379 1.4809788 4.3548627 -5.312036 16.86436 -6.137094 3.274661 -12.6353855 -5.2507544 -1.020281 4.393467 6.9963965	UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose.
6918078	-2.5590959 6.2284117 -3.2869306 -3.584207 -3.0679138 -8.021247 -2.1522021 2.7646713 -6.8131976 3.3419836 7.838809 -9.437305 1.5416213 3.9325268 3.8962438 -2.0870228 -0.4915951 -2.7123709 -14.3981285 7.136965 -7.3508215 -7.2759805 -1.2690771 -7.967477 -3.6535766 1.6481657 -0.55271757 6.527032 -0.7468678 -12.01553 0.9669863 -2.5867453 -2.2974336 8.88778 5.8794503 6.5145874 -2.7621715 8.199856 0.3721956 4.4220843 -5.170985 3.0457652 -0.73138624 -5.3041463 -3.2144039 0.7342611 4.432948 -2.8488233 -0.89176047 5.8946643 8.717986 -1.0115178 3.034915 3.285143 4.206104 1.065852 1.1817949 -0.8938909 -2.579453 -2.0456524 -4.6252546 -3.5068653 3.4388733 10.439225 -5.3025217 4.2156105 3.7170916 -2.189043 -1.4016187 1.4437802 0.9486134 5.2348943 -7.0578976 1.8042147 -4.6654177 -1.9665804 -5.2492676 3.4267075 4.8813877 7.636963 -2.828065 -2.7636 -0.5303615 4.1200004 3.3991768 -5.0178127 2.1796403 2.6584883 8.694943 0.11040068 -1.8001395 -3.5773983 -2.0247824 3.43706 0.38155785 4.049662 0.9174646 -1.0296078 -1.7482282 -0.7718302 1.9824951 -4.914339 -4.082363 -3.526104 -0.66404116 0.58989 -3.962163 -1.6102653 -2.6193388 3.2239037 -5.1889515 -5.7219877 -8.570597 -3.2303128 2.576353 -1.0010834 1.4383178 7.7225785 -0.16351892 5.3572164 2.8933258 0.6687929 -4.3129683 -1.1837261 5.030639 -9.654636 9.5904 10.586413 -1.7216517 1.8943086 9.707103 -0.03222604 -12.253074 5.892336 6.9381385 2.493942 -2.0105298 -3.1895278 9.46296 -0.04963386 -6.3136578 1.1614519 -2.597732 2.743236 10.900116 -10.798277 -0.65669245 2.0104377 -3.7695441 2.3487127 3.59466 -5.049491 -12.320198 4.266086 1.6062388 -1.3351619 5.881721 1.0948677 5.243317 -5.8612123 -5.566937 0.96806175 -4.742513 -3.1557796 2.3047123 -4.0025225 13.874933 8.29406 -4.1409793 1.5376118 1.1988261 4.946641 5.3716216 3.8194602 0.56615865 -4.144079 10.909781 6.6443834 -10.104378 -6.4942994 4.650095 -0.93421584 -9.283757 1.9386008 4.250083 0.95081943 -8.255227 5.003958 -0.2529223 1.7548989 7.509901 4.307066 3.4395304 -2.4360993 0.9150735 -2.5555525 5.3368154 2.2173274 0.08008348 0.60822207 -0.041560233 -2.5450327 2.6476896 2.1301165 1.403269 -1.7336748 1.9448187 1.3430573 3.6766086 3.92517 1.2507713 3.589749 3.5791624 0.9533651 7.043383 3.6903944 -5.6952577 3.9105794 3.5469074 -1.0975146 -1.4177945 -2.667346 -5.5458593 1.9540173 -10.068503 0.23740691 1.5807066 2.2760012 -3.2364106 1.8121907 5.2384114 9.316123 -2.7830815 -3.0568364 1.9625418 1.5817268 -2.1407747 -1.8503354 -2.8399086 -2.3529422 -0.721918 1.0730032 1.2475125 0.6194707 -1.1925004 -3.5315895 0.48822737 -0.27654353 -6.7578382 1.396598 5.3024654 3.1659327 1.8525187 4.7297406 -2.9380765 -0.5520396 4.81615 -3.3799083 1.4822706 -1.0572653 1.6936405 -3.136617 -3.794492 -1.0291334 -2.9826567 2.9569383 3.8917623 -0.7293276 5.742101 0.9181568 0.11002436 -3.535458 0.75651264 7.683202 11.887691 -3.4763644 -1.1025196 1.3586636 0.7138952 -4.4127197 -9.617482 -4.325642 -2.507242 6.87001 6.5051975 -1.2561392 4.702906 -0.7924194 5.187933 2.455024 7.1298256 -1.7128065 8.180569 -7.312657 -0.9473996 -10.11657 -0.33891 3.3205013 6.725998 3.09886	Rivastigmine tartrate is a tartrate salt obtained by reaction of rivastigmine with one equivalent of (R,R)-tartaric acid. A reversible cholinesterase inhibitor. It has a role as a cholinergic drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a neuroprotective agent. It contains a rivastigmine(1+).
13111890	0.468367 2.3531291 -0.07551488 -4.944144 -0.02023919 -3.782451 -0.97027016 3.9069674 -3.1748607 1.7013749 2.1940913 -6.7085943 0.07128194 -1.4896926 -1.426899 -2.6193945 -1.1090496 2.1577468 -6.4860587 0.29958838 -4.073126 -3.5073326 -0.65921104 -8.764712 -1.7930222 4.7240043 0.7741831 5.6734686 -3.8641157 -3.9288886 0.41018397 -3.1550422 -0.26094285 4.8128014 4.261122 4.6540093 -3.669792 8.8410425 -2.0316608 5.460096 -2.1906283 -4.895264 -0.5361184 -1.5627203 -7.186975 -0.19711259 -1.5339142 2.2957056 -0.47027895 5.0778995 4.400782 2.3745005 3.529538 4.1871686 2.9605906 -3.6932306 1.7488695 -0.5282807 1.0058682 -2.5681655 -1.2206279 -7.9311676 1.8285241 8.447459 2.6088297 0.26962194 0.72624654 -0.20182854 1.5705284 -1.116615 0.5409852 0.62222314 -3.4815478 3.4654374 -1.8791425 -0.7371478 -1.0554607 3.634136 1.1035053 1.8746549 -4.750636 -1.8144236 0.04272163 4.5299225 1.928968 -1.7682619 1.8752732 2.5028317 7.9610014 -3.4247005 0.47643775 3.5359633 3.3082914 -0.22884086 0.65064025 0.27868968 0.34103096 -0.27563244 1.8702748 4.522975 3.4839797 2.1138341 -3.9119196 -1.6809013 -4.864102 3.0146012 -0.6463559 1.945423 1.7110043 5.2924266 -3.064002 2.5487354 -5.4202747 -1.0203795 0.3708293 -1.288518 -0.45066196 3.081414 3.0149353 6.5756464 6.07804 3.1285355 -5.0780706 -0.15854165 1.2951741 -8.029662 4.644757 7.044816 -0.59449524 2.5699348 7.684363 -4.068389 -3.1267507 1.8822031 4.2653627 -2.0117962 2.1271489 2.2691011 10.18485 -0.98312646 -4.7954206 0.78555226 -0.187858 4.1311145 7.217672 -10.526622 -3.8202424 6.309089 -5.061571 1.2797935 1.8526111 -1.2330505 -5.857413 2.807572 -2.6928375 2.0843716 4.6663127 6.9732556 8.946689 -0.51124305 -6.752196 1.6138853 -3.1050203 -5.2665424 3.914076 0.11450875 4.9607663 5.697766 -2.556004 4.169343 1.7336205 5.670117 -0.3479183 0.42622057 -2.055871 -0.98152167 9.110491 4.135851 -8.336952 -8.912332 1.4536036 -0.23091857 -4.0875373 1.4684478 5.298518 3.574954 -2.3095424 0.8747523 3.6086 6.602326 2.8691082 8.295982 -1.7826556 -1.3184178 -0.68496 0.9817024 1.4554491 4.8480988 3.5722322 0.45731527 -4.9262624 0.11157814 2.3367214 3.2933805 0.6802605 -5.422052 1.1010959 0.14951468 0.9323774 0.6800486 -1.2377236 -0.15290639 2.3572543 -5.7527204 1.1375785 -0.96353996 -5.3927274 -0.9504043 6.021742 -2.3430853 -2.3444529 3.7000103 -3.4943058 3.8063333 -11.816673 1.1799715 -3.0473416 1.824522 -4.7830544 5.2720494 0.23489001 1.5746287 -4.306935 -3.108749 1.1189028 -0.16962159 6.865826 0.56768423 -2.8865066 0.19564657 -1.2916616 -1.3577434 1.7068086 -1.1334714 3.0177858 1.1137125 0.8855188 -1.8400387 -3.3621004 3.4514077 4.829018 -0.5796899 -1.5095876 2.2965581 0.2322475 -2.0235512 4.726575 -4.501386 -4.0200253 -2.1513445 1.0048298 -4.3368025 -0.39559028 -2.0390875 2.7870924 0.818146 1.7715482 -4.6505704 4.7418 -2.8027227 -3.2271254 -2.2886841 1.045733 2.159706 1.8459 6.6858406 -2.6386094 -2.5303476 2.98855 -3.349427 -4.688913 -0.19069996 -0.77410173 -1.4241053 5.7231026 1.5692472 -0.115787655 0.35950533 4.833676 3.2109404 6.124202 0.97579426 4.5567207 -1.3953304 0.7759949 -6.2886157 3.2316198 -0.4170963 3.8041193 3.8989396	13-hydroxytetradecanoic acid is an (omega-1)-hydroxy fatty acid that is myristic acid in which one of the methylene hydrogens at position 13 is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a bacterial metabolite. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a tetradecanoic acid. It is a conjugate acid of a 13-hydroxytetradecanoate.
75994	1.5422509 4.497727 -1.2135 -2.0860198 -0.20909584 -1.237291 -5.7057786 1.985794 -4.8597436 1.5759854 2.6911492 -2.4920478 -0.71627694 4.3505597 -0.11965953 0.094423264 3.6957006 1.8164233 -1.9447807 2.6074665 -4.0033226 2.5060277 -2.763578 -5.2245636 0.023582645 -0.3501541 -0.57114124 4.788883 -2.4711378 -0.46586758 -0.71338296 0.83447653 1.4229847 1.5078595 -0.002500806 0.9887773 2.2383091 0.29362705 -0.95027584 -1.2231003 -3.0889163 -0.5106696 3.2235649 -0.7193914 -1.6991018 -0.37577632 3.8624785 -3.3706322 -0.52510357 -0.23573297 2.6531057 0.22505811 0.9926456 -0.10549481 -3.3883142 0.19111605 -1.0100819 -1.8331051 -4.440896 0.13460426 1.1503515 -0.36188728 -0.57706827 3.0906684 0.14555627 1.7531253 -2.7687876 -0.2865151 0.034784302 0.48789287 -1.1164727 2.6052465 -1.3491373 -1.3273089 0.4974083 -1.1070237 0.90103936 5.4781327 3.817613 3.4826918 -0.2899727 -3.2407732 1.3121891 1.7691317 0.5146693 -2.8580098 2.633172 -1.3400532 7.12975 -2.7352614 -0.028283883 -3.5608392 -1.5643187 0.47872555 -2.1579385 3.0146625 -4.2801967 -0.58009946 -4.4127064 1.0678943 -0.97779804 -3.6056402 -3.8275423 -2.5530248 2.8900423 1.1957737 -0.069239736 -2.5483162 -0.29166666 2.6438968 -0.6503938 -2.850792 -2.310895 -0.80930483 5.796159 -4.4835052 0.5525582 0.65817434 1.6788771 3.2617693 -0.95564395 -0.20960708 -4.6547604 0.073600546 5.5266805 -5.230659 3.902955 3.9812925 2.4916525 1.9725609 3.0631375 -0.058997557 -7.1552896 3.894534 4.59934 1.7466943 0.26430416 -2.1451077 0.46514857 2.349922 -1.7878222 -0.34740853 2.4351306 4.145382 4.66766 -2.2023647 -1.6930541 3.2994819 -3.1036797 2.0900686 3.7146926 -2.8170485 -4.363229 -0.6527214 -1.7632325 -0.72331387 1.6364182 0.52720195 2.119509 -3.9052615 -1.4154304 -1.3872839 -6.6640997 -1.966333 0.18187615 -2.9713633 7.1532555 1.6132969 -0.14295405 -2.0312815 -2.3187158 -2.0122097 4.033066 -1.7870181 2.586008 -1.6329783 0.46774822 1.033714 -4.7241635 0.4852868 4.838808 0.677821 -2.3510492 0.6267383 4.3218994 -0.15449281 -1.3468906 1.7940469 -1.8685837 0.8742496 5.8101587 -1.2907963 1.5233052 -2.7492003 -4.5051713 -0.6568295 0.59244955 -0.25440037 -0.39493412 0.2992855 2.386376 -4.510388 1.1781785 0.8893043 1.3309157 2.5957518 1.7989364 -1.2727717 1.1151392 3.4812853 1.2147026 2.5958483 0.9692073 1.4084381 4.874341 -0.5273004 -0.2723691 -2.1336803 -2.3234556 -0.34545854 4.1723924 -5.3214326 -3.8011396 -4.297398 -4.1077194 -1.1426799 2.9000502 -2.499805 -0.69275737 -0.86107713 -1.7818856 1.7238704 2.4311526 -0.6416963 -0.32064438 0.9057069 -1.5893915 1.2777859 1.5670208 -0.6959915 0.72250164 -5.237787 -4.172667 0.52893203 -2.9298198 -1.9388087 2.1302283 1.448515 -3.6730661 2.6607256 3.6116724 4.143493 4.1082644 -1.351571 -3.823024 1.3892658 3.6466792 -4.7616553 0.5341023 -4.9414253 -3.29808 -0.29287884 -4.4164777 2.72573 -5.2258177 -2.2984314 -2.7070599 -0.32084462 2.0428033 3.8459468 -0.0828277 -0.11687589 -0.72271585 3.6830745 6.7969823 -4.2218323 -1.1565704 0.82407045 -3.522198 -1.1854172 -5.6246405 -4.256352 -4.851949 2.8202164 1.7809337 -2.3072524 2.0964227 -0.9228123 2.5062125 -1.0049361 0.74188626 -1.1678226 5.5500894 -1.3678427 1.2265816 -3.4005425 0.8345065 -0.65254176 -0.6631322 1.9746283	1-benzylpiperazine is a tertiary amino compound that is piperazine substituted by a benzyl group at position 1. It is a serotonergic agonist used as a recreational drug. It has a role as a xenobiotic, an environmental contaminant, a psychotropic drug and a serotonergic agonist.
225680	-3.3555954 1.6201304 -0.76788086 -1.2429326 -2.4595008 -6.068597 -3.4270124 -0.93557924 0.77778244 0.881423 5.6970387 -5.450887 0.16529317 7.1988153 4.456866 -0.23055899 2.9486105 -0.75806487 -8.089088 5.280481 -0.33441877 -3.416556 0.974855 -4.2799664 -1.6808629 -1.5574992 -1.1843357 6.8042374 -1.1177386 -2.8740523 1.9992919 -2.0384312 2.6897116 4.5548606 1.1540639 4.1160007 -0.1307897 2.6704967 2.0046237 -0.4676268 -0.8343955 5.360847 -1.8025308 -5.622746 2.3154707 -4.2366138 3.9285913 -3.4737415 1.943651 3.9438121 5.190942 -2.8108327 2.4249816 3.6408443 2.280551 0.6233042 -2.5202825 -2.1585321 -2.524866 -1.9920639 -1.9391575 -2.0625389 -2.115212 4.2768683 -1.5975218 -1.3230765 2.210628 -0.845235 1.2100585 2.5121734 2.5689523 1.1297572 -2.705033 1.3093529 -2.4565206 -1.8857275 -7.3103437 5.7766147 4.7612042 5.3561587 -1.8491111 -3.8473783 -1.0926188 0.90002084 2.2475226 -1.9858623 -2.8616433 -2.0031848 7.074641 -0.9500478 -3.1347291 -1.9520465 1.4702753 1.7762548 2.1288292 1.223147 3.7981415 -0.79343903 -0.5624392 -1.6680031 0.9692273 -5.316061 -4.294127 -2.4997895 -0.33515173 2.0576556 -0.9581822 -6.3449206 1.3557681 2.7415283 -1.2813449 -1.7669333 -4.4439754 -0.76905316 4.240597 -1.4235231 1.8583926 2.2329352 1.0049039 2.8288143 2.6856704 -0.2730276 -0.44646433 -0.78583014 4.2253537 -6.4911313 6.141196 3.8934026 -3.7126477 2.585459 2.6210434 1.6653111 -7.9403586 3.0094295 6.290872 3.4000928 -0.7123577 -0.1389237 5.3423243 5.742886 -4.061532 -1.5592139 -3.7991765 1.3599982 6.54516 -8.063628 -1.7050846 0.91029435 -3.103228 2.358462 3.0002844 -1.1960874 -8.592767 2.1885169 0.53073955 2.963304 5.079761 0.23389333 3.9873807 -4.713058 -6.2490416 0.038067877 -1.3750349 -2.2846365 5.189986 -3.7600844 6.4709773 5.9989314 -4.9684725 -0.78893286 3.2123792 2.4767995 3.3875256 0.70933247 1.4964993 -1.3754529 4.4468603 5.3943567 -3.4766977 -1.2867062 2.9482148 -0.33746144 -4.9670763 -1.18546 2.1944547 -1.4397928 -5.43159 2.8606477 0.33824098 1.6607062 2.0152562 -0.56318116 2.6339703 -0.29340172 -1.8851366 -0.69587594 3.3646464 -1.6503386 0.5585765 -0.73000354 -0.5104392 -1.8760713 1.5594332 3.6622524 -0.56022644 -0.06664466 0.33687755 0.2782473 2.753783 3.4797404 -2.1186354 2.4825728 0.036137916 -1.9984068 4.018568 1.1291155 -1.7161847 2.6676276 2.3507679 0.07401645 2.431145 -1.8325852 -5.471083 1.1455431 -4.684429 -0.86281437 3.744302 0.788501 -0.082383364 -1.3407531 2.6026096 7.1923566 -1.5214226 -3.3870118 -0.1983785 1.895924 -0.76468664 -0.14510483 -2.090251 -0.9901734 0.2548153 -0.3763366 -1.0948746 -0.36884522 -0.13454537 -2.2410479 3.1851156 0.6569612 -2.4399922 0.12536421 0.40874615 2.9636562 3.4734359 -0.29938483 -2.7516763 -0.5796572 0.52536374 -2.8316169 1.665652 -2.762224 -1.2277322 -3.8675888 -2.642227 1.3963314 -4.048984 0.6338432 -1.8405348 1.1481991 0.372214 1.1438274 0.8032282 -3.0140526 2.1122522 6.8594174 6.0663414 -2.6405861 1.5844034 2.0555036 1.5700148 -0.41139683 -7.2004538 -2.500302 -4.3099203 3.4471848 4.0991 -2.9730868 4.1550283 -0.2581168 3.2249796 -0.5334618 3.3456554 0.61792934 5.5959992 -3.3392403 1.2738304 -4.193959 -1.0219125 -1.1058658 2.5255685 5.433348	Syringic acid acetate is a phenyl acetate obtained by the formal condensation of hydroxy group of syringic acid with acetic acid. It is a dimethoxybenzene, a member of benzoic acids and a member of phenyl acetates. It derives from a syringic acid.
53262297	8.602977 19.62644 7.18102 -9.094617 7.03616 -24.714388 -4.450012 17.535084 4.10769 13.98229 17.992363 -15.372272 -1.3408501 5.421174 4.7391667 -12.039454 4.968074 0.18564184 -32.00042 11.358609 -22.40006 -20.156363 -18.134716 -19.347569 -16.497639 9.468104 4.7381763 18.510183 -9.622808 -17.130167 -1.6747215 -4.6441083 2.2039523 16.592411 19.129211 9.733481 2.8215172 22.579973 -0.45329332 8.282601 -14.789585 -2.3949323 -3.2891905 -8.605178 -19.562141 1.6346318 7.753691 -0.010291398 -4.4124403 8.805311 24.07385 -0.3091163 14.835229 12.100893 19.522892 -6.767951 3.804376 -3.1911135 -8.886942 -11.910456 5.302946 -14.240749 9.140801 15.217725 -1.7652935 -0.46847105 7.6690035 1.3080373 6.488879 1.7402982 0.9836638 7.2700224 -20.66134 8.271053 -2.624104 1.8099053 -19.390127 7.8788605 6.421358 6.315343 -9.916108 -12.508966 -1.8608128 9.0774 3.6434376 -2.7617078 12.715842 9.721073 17.820179 -9.598053 -3.6127586 1.7308173 7.494378 3.6536603 -7.962667 0.57747036 16.018353 -2.4417038 6.644893 4.7823715 10.784375 9.192419 -11.794309 -2.0391724 -5.862315 -2.3447216 1.0367832 -3.0291507 8.649462 24.001024 -19.249601 -3.7143488 -14.472163 -2.3959696 15.647568 0.6290612 -2.3140655 1.1269133 14.814886 14.817594 22.129547 -2.7198582 -26.134874 -1.8332403 12.269923 -26.482592 30.221075 18.195795 -1.1239291 22.078295 15.804506 -2.0298104 -18.72107 20.02861 26.054445 1.8883938 9.017959 0.34391516 30.131767 15.515987 -1.859175 -5.9113803 3.2208989 18.097862 29.009281 -25.99904 -5.3615046 28.28374 -22.920343 3.5616171 15.351748 2.1031454 -23.791489 1.5069562 -6.7834973 5.680274 19.50967 22.23038 25.915989 -11.070946 -16.787174 3.4634264 -21.330439 -13.0566635 11.103917 -12.587599 27.764158 14.061495 -20.330564 1.1660419 8.140525 14.702178 11.14315 -6.3849473 0.8834731 -6.904265 27.021093 11.763975 -2.0053165 -9.821176 3.0408726 -0.3840116 -8.99908 -2.6394224 13.645556 1.6329452 -4.6202297 -2.3184357 4.2452154 2.1035182 15.372965 16.245178 1.8982263 -2.9667194 -8.577744 4.23077 3.4875371 -1.1526947 -1.9295405 -1.8627632 -12.3095045 -11.550819 11.959658 18.534718 2.6584473 1.8999566 3.2471454 -2.0577931 13.072761 14.13817 0.9810926 2.0884326 1.7486976 0.83348054 -0.12381656 10.520882 -6.767271 5.3582134 15.056427 -0.7470174 -3.179596 -5.007732 -11.0804205 8.763643 -21.038729 -9.354425 -4.826414 0.4260918 -1.4036742 -0.8977238 -1.1232992 13.452977 -7.7952127 -8.624349 2.2210877 2.236267 21.355839 -5.0923605 -3.380918 -4.1061897 8.061278 -0.36571687 -0.94357294 -7.413681 13.542886 -1.2510018 4.2432714 -6.150175 -4.6089687 0.5678491 16.01086 7.7422423 5.0135355 -0.23559411 -2.5653467 7.2885437 6.982349 -20.185324 -6.17894 -6.3765383 0.10130687 -10.668764 -2.6425707 -4.835733 8.650832 -3.5631535 5.305152 2.0137908 11.758323 -7.6036024 -1.5060114 5.514797 16.126963 1.2500961 22.048582 7.05564 -2.0243232 -14.303211 1.6324859 2.6789129 0.720188 -6.791308 -9.325673 -0.5412448 15.365541 -7.3869014 0.9696474 -8.518193 9.45737 -4.184841 20.127165 1.4930449 15.924814 -6.6350727 5.2728915 -19.121908 -1.2193557 8.987584 7.3053093 9.852927	3-oxodecanoyl-CoA(4-) is tetraanion of 3-oxodecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a 3-oxodecanoyl-CoA.
91862592	-2.06359 9.764977 5.7807636 0.36359107 1.2713976 -25.142185 2.3400419 -0.9788817 15.641001 4.5448327 -1.8791751 -7.1039715 -12.080435 10.155642 6.147769 -2.7250433 6.449723 -9.716505 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.2050831 6.6143055 2.3704214 -6.76058 2.215778 -1.1922061 4.4125423 10.648258 21.612856 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676755 -14.919445 3.7696128 -2.4118617 1.9644978 -3.5888467 1.0260633 -0.81063986 7.9482026 -1.1845601 25.397507 8.108898 -3.349309 11.587835 0.17547335 18.08666 0.9401362 -4.9625025 10.897421 -4.1309495 -2.1105661 4.8483095 -9.430394 0.4831769 6.7329583 -6.5756145 -1.121744 4.051073 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708821 6.0016317 1.5792539 -7.4808197 -18.778946 14.542602 -2.480696 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109304 12.039173 3.2024045 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096896 2.4569402 -0.78678226 -6.3797154 10.57263 4.461856 -0.024191007 -4.386026 10.69521 -0.51425904 -16.574554 -0.29122806 12.221344 5.652648 0.42368233 3.583502 2.7334886 3.9864655 -8.208828 7.665515 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117586 3.396108 -15.278109 -4.696921 5.992447 -23.533451 17.787853 9.365388 -15.563067 9.612424 -0.7951472 4.718785 -12.701147 17.519432 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.96265185 5.6210523 4.1253657 26.930302 -7.1906304 -10.440323 18.550915 -15.2528515 3.3031316 12.598665 4.562931 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.481809 22.842836 -5.5613875 -20.946596 2.0220387 -9.382184 -0.96448976 7.034372 -2.9003055 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.460656 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.661696 -12.485177 -0.47631443 1.7753136 -5.0790567 5.563492 -11.128672 3.0854442 -2.3031795 8.164759 6.598734 2.4498444 8.263756 0.97093815 10.112075 1.5765295 1.5789735 2.1994355 2.138904 1.7463208 -1.2668688 6.7114873 15.190017 6.910498 -1.4055619 -4.0766892 0.34784514 -0.34836125 10.170877 3.3217762 -2.3562274 -10.27143 -4.705947 -6.9560122 9.837888 -2.529979 1.1038871 6.3642783 -9.171962 -3.1189172 -3.2493124 0.24292322 11.618441 -4.1640487 -12.765195 -11.9555435 2.1107733 6.83987 3.8187387 1.3634396 2.7606924 4.4620786 3.4438949 -3.9811432 0.82010084 14.689735 -0.36644745 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091952 -1.1593832 11.16553 3.4968185 1.2921618 -8.9001465 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835399 -7.0151844 3.6926045 -0.102335215 2.2739282 -5.3609977 9.611773 4.8704286 10.340719 -1.1075387 0.85023534 1.7847211 0.47953257 0.2612836 18.720427 18.864527 -0.7134429 -8.496693 8.579224 7.490247 2.326954 -4.950394 1.5994399 -0.8483986 11.908119 -10.640167 -7.5221286 -6.212194 14.596338 5.00286 3.7617486 -6.518439 21.487715 -1.0365297 5.612374 -16.556736 -2.1216745 -4.9427714 9.6094475 4.8768277	Beta-D-Galp-(1->2)-[beta-D-Galp-(1->6)]-beta-D-Galp is a galactotriose that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 6 have been converted to the corresponding beta-D-galactopyranosyl derivatives. It derives from a beta-D-Galp-(1->2)-beta-D-Galp and a beta-(1->6)-galactobiose.
71768150	3.3225992 3.6291559 2.10895 -8.917772 2.0325792 -6.512471 -2.1657352 7.9373894 -6.704403 4.0263186 6.0269017 -11.223386 1.2801671 -5.0240335 -3.4507217 -5.2769566 -4.2937107 6.5631814 -9.976968 -1.4766821 -8.289819 -5.7379465 -0.36305586 -17.096119 -2.8385348 10.643901 1.2888012 9.071577 -7.0827317 -5.9228053 0.9670839 -7.0296364 -0.6923858 6.5205727 7.542887 6.963777 -7.0662537 17.082335 -3.5453022 11.00388 -3.564226 -12.373082 -0.3284348 -1.744911 -11.612928 -0.047858506 -3.9193425 3.8951695 -1.4749335 8.012401 9.2337 4.788213 6.844412 7.382652 6.244073 -8.945171 2.869279 -2.0153437 1.1354479 -2.8386536 -2.8903291 -13.118871 1.2356094 14.529933 8.330195 1.1546965 -1.113232 -1.837459 3.0834332 -2.902411 -0.12712827 -2.7358208 -5.244518 7.19454 -3.4135425 0.29105935 -0.26721618 5.7807364 0.8704033 1.3151371 -9.089115 -3.2551754 0.69690406 7.583357 2.9374802 -1.34039 4.4087944 4.6758075 13.666293 -5.871001 3.4359362 8.289443 5.993175 -1.884212 0.76871204 -0.89436793 1.3367225 -0.75540245 5.339377 10.1963 7.1736383 6.2611346 -6.352972 -1.5578401 -10.784086 6.3999662 1.8403049 3.001482 4.585339 10.883219 -5.6954308 7.3632445 -8.938195 -1.1966772 2.70619 -2.011519 -0.57047564 4.108363 8.254698 11.881964 14.58807 4.971756 -9.9391575 -1.2631209 3.738602 -16.57462 7.883914 13.355751 2.1002967 5.7818613 14.816854 -8.784608 -4.906603 4.7407117 8.02508 -2.7906888 6.382681 3.179228 16.283129 -2.7978551 -8.658888 1.8272355 0.7805151 7.02747 13.717002 -17.845543 -5.965639 12.622854 -8.447101 1.894617 3.7019057 -0.11951223 -7.9031196 3.0337267 -6.379643 4.6392994 8.117403 12.037218 16.363857 0.7720701 -11.303629 3.2409208 -6.7667317 -9.784916 9.212898 1.134483 6.9451613 11.096908 -5.3981867 9.085704 4.2543135 11.4168415 -2.275584 0.7000225 -2.8788648 -1.60567 16.35686 6.5911555 -15.611458 -17.976696 2.7217877 1.8126591 -6.297271 2.040381 8.721877 5.1562624 -3.1629379 0.8337114 7.496003 12.170533 3.5464823 16.08244 -4.5381684 -0.8791889 -2.129987 2.2348268 0.18261364 8.893493 6.2285004 1.1485645 -9.3612385 -1.0247097 4.410115 4.253368 2.1153326 -10.710219 1.4331385 0.8301803 0.62464905 1.1847491 -4.9549417 -1.909056 6.4143887 -10.723663 0.7011982 -1.5196702 -10.529844 -2.4133053 10.021837 -4.8298974 -4.2837605 6.8218784 -6.3199806 5.4231195 -22.810411 2.0808477 -5.834164 -0.13059613 -8.964431 10.212295 -0.89045167 3.0313065 -7.3270755 -4.9867954 1.3399953 -0.28502604 13.533689 0.47125512 -4.464581 2.4104075 -0.8207314 -4.5456347 3.958424 -3.0337741 4.966078 4.3837137 3.4289708 -2.9703584 -5.4634624 8.899285 7.39469 -1.0641994 -1.9942293 4.2787294 0.47341934 -3.5247586 7.120752 -10.198585 -8.0008545 -4.9907255 1.7797567 -6.945302 -0.2718366 -5.4447436 6.274908 0.2309086 0.8292388 -8.705402 10.215627 -4.0335565 -6.369582 -4.9338217 1.6410842 4.057017 1.2212906 12.632244 -4.50627 -5.54865 8.176612 -5.9947495 -6.8263545 -2.492236 -4.8805327 -3.4982858 11.209087 4.6532536 1.9079473 -0.20849544 7.6533566 7.050073 11.2250595 3.4986672 7.131376 -0.6687957 3.4311175 -9.614535 7.0158787 -1.1356096 6.56269 6.2176723	(R)-2-hydroxyhexacosanoate is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group. It is a very long-chain fatty acid anion and a (2R)-2-hydroxy fatty acid anion. It is a conjugate base of a (R)-2-hydroxyhexacosanoic acid.
5459822	-0.33706164 1.4875295 -0.83319634 -1.426618 -0.43719342 -2.9131281 -0.40566158 1.3471478 -0.6953909 0.42891002 0.47737914 -2.9673972 -0.4039756 -0.18842234 -1.0959015 -0.096995026 -0.17454095 -0.93043494 -3.3622086 1.4502287 -2.0396986 -2.2984045 -1.5014751 -2.321547 -0.9346077 0.32246143 0.14895691 1.7481469 -0.8103978 -1.6862341 0.43214816 -1.391629 0.1400186 2.5101054 1.7934289 1.2124693 -1.3645631 1.7992855 -0.2579198 1.8016231 -0.8264751 0.029206935 -0.34737766 -0.5417174 -2.5913491 -0.41238052 -0.16908514 1.2632192 -0.27192414 2.761285 1.0954727 0.30163804 -0.035415635 1.0108874 0.61105585 0.046576828 0.9400537 0.2705661 0.21264201 -1.6612408 -1.0629704 -1.8696562 2.0341778 2.6606162 -1.7032133 1.2431979 1.8257552 1.3192984 -0.07905271 0.97563577 0.60858023 2.1001475 -2.179697 -0.547145 -1.2227579 -1.0370631 -1.5074986 1.5783304 0.1644268 2.378699 -2.073394 -0.25338826 -0.75929546 2.1463172 1.1229385 -2.3530722 -0.742769 1.0929149 3.0839024 -0.1001669 -0.8084511 -0.15000887 -0.93537086 1.2538819 -0.91116774 1.0852046 -0.2789365 -0.10416755 -1.143413 0.6201043 0.96463114 -0.12779954 -1.0717504 -0.60590744 -0.39243677 -0.51037 -1.092679 0.13592722 -0.6690857 0.9012809 -0.86122847 -1.4571534 -1.479424 0.054502793 0.81927073 -1.1689005 0.698374 1.3989592 0.7421045 2.0166273 0.37280512 0.8921713 -2.0364294 -0.24977294 -0.26442194 -1.3200495 3.2254398 2.2985957 -0.89120346 -0.25186875 2.6849902 0.15559362 -1.6106508 1.6662016 1.8768287 0.14024615 -0.9019638 0.92582214 4.025683 0.23525253 -0.8561401 0.31602147 -0.44691095 1.1590664 2.6818044 -3.3399827 -1.8471187 2.2636106 -1.7214885 0.6989831 0.24115743 -0.31300274 -1.9610552 1.1624371 0.24211885 0.47844976 2.9316807 1.5271615 1.6743311 -0.5930043 -1.8497554 -0.016852409 -0.36712635 -2.275453 -0.41707748 -1.5567386 3.4732103 1.5869706 -1.0294054 -0.033592455 -0.4819578 1.7555311 0.9234757 0.2602807 -0.6391883 -1.235416 3.1378896 2.3720477 -2.9731894 -3.483377 1.2840832 -0.85349137 -2.175066 0.20967181 2.2593663 1.6142931 -0.5926556 -0.27987522 1.3044428 1.6891145 2.4839873 2.2702072 0.6925204 -1.3645666 -0.8003441 0.039680287 1.0041902 1.232846 0.6423158 -0.55273163 -1.8927894 -0.22490433 0.89461213 1.8152063 -0.5118447 -0.6440175 1.1016701 0.20348129 1.087918 1.1278312 0.082507655 -0.41480258 -0.504477 -0.7011085 0.6670853 0.87053895 -1.4013392 -0.7106144 1.4050987 -0.013779923 -0.63135976 0.5562979 -1.4651649 1.6040992 -3.3374949 -0.36738706 -2.1619494 1.1238921 -1.6249095 1.4895521 0.6254915 1.6867355 -1.7803093 -0.37729305 0.8793301 0.7334899 1.5992923 0.023801092 -0.88412505 -0.5797874 -0.67117256 1.0964478 0.39557102 0.58006907 0.71955144 -1.4923224 -0.65457976 -0.70027196 -1.2640615 -0.5377277 1.9558285 0.6683029 -0.86538565 0.86899614 -0.38001817 -0.21506383 0.77619255 -1.9206992 0.4162426 0.79877484 0.48906493 -1.1852628 -0.08564621 -0.28328216 0.9271067 0.4834297 1.9729459 0.09906384 1.0258096 -0.9535987 -0.4342605 -0.28286636 0.55467975 1.0958805 2.2272372 0.3723342 -0.09433468 -0.76682854 -0.4933439 -0.55228734 -1.85543 -0.713676 0.59047806 0.23748523 2.1655333 -0.9022367 0.10032883 0.27381676 1.03396 -0.06670347 2.9722207 -0.75459975 1.8653128 -1.9231355 -1.0526109 -3.1046708 -0.48206133 -0.69483465 0.8690403 1.3253082	(R)-3-aminoisobutyric acid is the (R)-enantiomer of 3-aminoisobutyric acid. It is a conjugate acid of a (R)-3-aminoisobutyrate. It is an enantiomer of a (S)-3-aminoisobutyric acid. It is a tautomer of a (R)-3-aminoisobutyric acid zwitterion.
52929473	5.917201 12.5475445 4.128976 -11.7194805 1.8278546 -10.816254 -5.885311 10.2248 -8.437274 8.552888 13.439581 -12.182131 4.54908 -3.3042047 -1.88719 -7.336273 2.304667 11.779301 -19.196648 1.2673432 -8.1157675 -5.7159753 -0.6530009 -20.432817 -7.4774265 11.150928 0.6752242 17.724041 -10.860462 -10.716772 0.99028265 -8.043139 -2.9616053 10.243466 16.583776 10.672594 -6.08623 23.090666 -2.9048433 10.191169 -3.6732159 -13.444639 -3.085071 -7.287648 -19.070856 1.6530236 -2.323354 5.7215114 -2.8786232 9.760442 14.970361 7.0141344 11.588313 10.331191 9.461794 -13.1860485 0.8460978 -2.1345558 -1.4593625 -7.578416 -1.9796224 -18.82212 2.2179587 24.236197 8.617117 2.5006528 0.48946393 -3.2034354 10.717877 -4.5976076 1.0144515 -0.6528907 -11.502784 10.300725 -3.519721 2.605759 -5.947114 13.054517 4.547694 4.1180124 -10.563968 -2.2516592 0.76807445 12.6713505 2.4199297 -0.32508376 6.893275 6.0032945 22.51319 -13.291286 4.0366697 9.197482 12.726748 -2.9270754 -1.3489379 -2.0041192 6.452905 -1.4268545 11.22738 10.571337 10.74662 8.008613 -10.669716 -2.3860605 -16.600466 7.5542183 3.1254568 -0.08465856 7.539424 16.91341 -8.89732 6.3489547 -16.5787 -3.4583101 1.7846115 1.136497 -6.5664425 6.9141974 11.653234 15.771489 22.193504 4.913538 -9.961108 -0.55399 9.777692 -29.305536 15.806055 22.344212 0.13121113 15.697576 20.397762 -11.23243 -8.924437 9.246039 16.504387 -5.2357197 8.664421 5.0224 24.817883 4.0246797 -10.561652 1.5326216 0.03488955 8.554545 20.402712 -29.101358 -8.020493 20.86876 -17.38774 2.3955796 5.4639225 0.18445562 -16.26573 4.381457 -8.024985 7.2856765 10.949082 20.231482 28.930716 -4.425884 -20.838291 5.5991697 -11.192611 -12.618907 13.827228 -0.021954656 12.508584 16.879097 -11.184591 12.476141 9.259977 16.285973 -1.1642138 2.6151812 -4.8391805 -1.1483116 25.930727 8.657387 -18.012196 -18.957428 1.6339301 2.7202234 -8.830914 2.24755 13.579069 8.17839 -2.9402997 0.4251085 8.826303 13.509157 3.664558 24.768932 -1.556705 -2.8241487 0.32374728 4.0555263 6.3605375 11.087746 6.7311034 3.4458747 -12.685601 -1.1954945 8.124518 6.444504 4.8239303 -10.407359 1.5991459 -0.18142277 2.5557675 3.5120256 -8.013058 -0.11466571 8.9364195 -16.704899 1.3719423 -2.515471 -9.176412 -3.796566 19.179605 -5.752548 -7.873432 12.139908 -10.609934 10.391712 -31.896362 3.9588015 -10.7690525 1.3619599 -10.983306 10.731319 3.9983017 5.367366 -8.725811 -9.358838 2.0498123 1.0844388 22.273952 -2.539318 -10.129433 -2.5631814 -2.335419 -3.2657762 5.473595 -5.2211595 5.885944 5.674353 1.5129359 -3.7364836 -5.783973 15.646005 11.964414 -1.7429173 -2.3171613 2.005057 4.369851 -5.1831203 12.268827 -14.4959345 -11.843128 -6.7136316 4.1073275 -10.544471 -1.9445555 -7.6457973 11.164272 -0.45882946 3.1619213 -10.158309 13.187865 -7.5600495 -8.92157 -5.2217965 3.8790896 2.0512676 3.2610102 23.73925 -7.1164904 -9.642323 13.064693 -6.9625726 -7.9785113 0.026841486 -7.698178 -3.2289166 15.267124 7.52819 4.14121 -6.652013 11.908147 10.045381 14.255998 2.6649547 11.354604 -2.1805534 8.033162 -10.428711 7.41779 1.1547542 6.6922774 9.570468	1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as (9Z)-octadecenoyl and (9Z)-hexadecenoyl respectively. It derives from a palmitoleic acid and an oleic acid. It is a conjugate acid of a 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-).
129011087	3.3363504 7.1282706 0.9054437 -2.627368 -2.7767403 -14.655295 -4.1805396 -0.61908716 6.493322 5.6894593 6.216351 -7.749937 -5.039534 12.472705 4.9329376 0.4290649 9.736458 -3.8763752 -15.927591 10.358168 -8.118118 -11.116613 -8.436667 -6.18327 -7.896642 4.1758647 1.0731174 13.973058 0.719574 -4.322208 1.6819892 0.9724512 3.5222075 8.599509 13.172741 -0.20815378 -1.4282348 7.0351996 -0.5354976 0.1646851 -10.356627 2.9805477 5.554508 -2.231814 1.7165515 -3.0064807 4.648203 -1.9594362 -1.9279654 12.471739 7.7631626 -4.134916 7.1252623 0.38614565 7.5877204 6.601757 -3.5322118 6.5861683 -3.407462 0.5237699 2.8983445 -6.563399 -4.011119 7.2331867 -4.185499 -2.3425503 2.7059712 5.16513 0.5471404 -4.620248 -1.0411501 4.5454726 -5.30391 0.312586 1.8797314 -9.214606 -11.5494 12.912603 5.76586 5.9301667 -4.4106636 -7.4364967 -3.417021 5.3216066 4.5992947 -6.966292 4.6963506 -2.0057714 12.326478 -5.5454807 2.266002 -4.9189806 -4.656973 3.1054807 -1.8436286 1.1434796 2.7061944 1.9350767 -4.1352086 -2.8279357 5.289558 -10.638345 -13.207268 0.18264444 10.074687 4.461634 -6.445185 -7.0702543 -2.6303618 5.703532 -8.53229 3.1888685 6.6943192 -0.87902164 13.685313 -10.072687 -0.8550233 1.1285077 8.877447 9.349879 7.694849 2.224459 -8.056947 -5.2069573 9.776116 -16.3456 13.641387 7.5575876 -10.335594 7.9849944 1.3163888 2.7773025 -13.4017515 5.8570175 17.573019 7.6001697 6.6764417 -0.6013036 11.514323 11.52903 -8.428465 -0.72819364 2.3974092 5.8839016 10.748025 -7.0606494 -6.9433727 8.300423 -8.221521 2.895729 4.0749674 -0.6671403 -10.462437 1.9098523 1.9606954 2.8018217 12.981157 3.9584324 9.399708 -7.1337686 -13.16216 1.9459314 -7.672557 -3.5433917 -2.8031828 -5.125773 19.2233 4.8159814 -6.4019575 -3.1232314 0.72815824 5.217815 6.4232097 -1.1122695 -1.805281 -1.3941447 3.346672 9.977173 -3.1408305 3.997276 -3.063825 4.0120683 -12.274866 -1.7916576 5.1177692 -4.103774 -1.0008188 -3.45826 1.4539598 2.7516415 9.41578 4.9555078 5.1296897 -0.03564173 -2.5014858 4.0144844 5.991261 -0.7033627 1.3192765 1.763082 4.820045 -2.102082 6.979574 10.183243 4.7410116 3.4537573 -0.17842315 0.77075857 1.5954843 8.358989 -0.64444286 0.482056 -6.43198 -4.660075 2.4550889 5.170661 -1.158788 -2.5175219 0.28686124 -2.508567 4.867873 -8.656652 -5.0190744 3.0662968 -1.4345003 -9.94401 -2.4420938 -0.6768536 1.5104259 1.8758943 0.6040418 3.7618954 5.3918843 0.058944523 -1.3891814 2.9855146 5.578948 1.5552709 -4.54504 -6.19581 -4.955808 -6.424232 -6.4400187 1.7224524 0.028767258 -1.0636675 2.394388 1.8629766 -2.907691 -4.3537216 3.50014 5.374356 -2.575739 5.9558277 1.2116939 9.119809 4.983796 -11.467876 -0.7584524 0.9664512 -7.4322057 -1.9866939 -2.5306554 1.1327939 -8.026781 -4.6501102 2.1375022 -0.037423514 7.362257 1.6673864 -0.43606088 -1.4936464 -0.9692786 9.8724785 14.245347 2.3130693 0.6653872 -2.8026304 -0.22928822 -2.8852909 -8.423585 -7.9901567 -0.999863 1.4837817 5.530883 -10.588159 -8.351959 -4.371916 12.963532 4.4853954 2.6426558 -3.3753407 16.247221 -1.1354003 0.58574873 -13.452059 0.87291014 -6.270726 5.7718725 6.4243836	2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide).
9502	-2.4979699 2.5619004 -3.4006915 -2.4801943 1.3361367 -2.5672784 -3.9876559 0.44969654 -2.8270118 -0.728378 4.983239 -3.1767972 0.62973213 1.6841776 2.5226274 -0.4155858 1.7328242 -1.1008443 -8.177436 4.4089184 -4.1964517 -3.0371258 1.1728963 -3.818994 0.2489097 0.13369292 -0.9819802 4.2145243 0.94747657 -5.515418 -0.6236658 -2.0029707 2.94245 5.848661 0.81450486 4.5980597 0.3855318 2.9628947 1.6146352 -0.66683286 -2.7737665 0.37885386 0.76662654 -4.8975697 -0.7785529 -1.9441307 4.7404385 -5.306168 -0.8142648 3.4620109 4.1401124 -0.442037 5.351353 2.4211059 2.1063974 2.4125423 -1.7168882 -1.5670981 -4.3352165 -1.1511259 -0.016495153 1.6058829 1.3563569 4.0541434 -3.0432775 2.3562505 2.0368245 1.3900994 -1.3894498 1.797564 0.699584 3.7380185 -2.1510234 -0.04159704 -2.5355475 -0.08185442 -1.4369357 2.4877322 5.7588387 5.39872 -0.27211747 -2.5547075 -1.2739751 0.631316 0.92998433 -1.3789887 -0.48667258 0.48480806 5.6765804 -0.19417779 -1.0322548 -2.215301 -0.63045305 3.394696 0.56163883 2.6193504 -0.8054578 0.5381971 -2.9791338 0.12354478 1.429421 -2.5822203 -3.9507892 -1.8610319 1.1849246 0.6341276 -0.5020439 -3.0097117 -0.46927452 2.4885736 -3.8081298 -3.658887 -3.7956376 -2.4094913 1.6849381 -1.74442 2.274773 3.5455773 -2.0312157 2.6438897 1.974846 -3.630862 -1.9682026 -0.8096112 3.985623 -4.0741024 4.571917 2.7018769 -0.4120904 1.7536798 3.9966345 -1.5832776 -7.0555296 5.73164 3.9395099 2.3522048 -0.9282698 -2.4613051 3.3533878 2.3143616 -0.43954545 -0.6445378 -0.8958689 -0.6147279 4.6041 -6.6426506 -2.1139565 3.0000632 -4.6973743 -0.16440989 4.2710276 -2.81577 -4.773014 1.7559652 0.76867354 -1.8309629 3.9483433 -1.5496179 -0.6847415 -4.7130866 -1.6196656 -1.1954732 -5.1177697 -0.97274524 2.259466 -4.1479836 9.108931 5.091236 -4.2510695 -0.67797107 -0.6175865 0.5050688 4.65941 -0.22143334 3.3397932 -4.271122 2.9795997 -0.39095718 -4.71493 -0.454324 3.9341216 0.9643577 -2.983278 -0.050615385 3.4126806 1.0936778 -5.8402076 3.8836026 -1.9371154 -0.03911711 5.8239822 0.10209905 0.5163958 -1.3056221 -2.0357106 -2.533629 2.5740438 -1.790287 -0.31203425 -0.73050284 2.001464 -5.9066043 2.5467062 1.068463 0.026712682 0.5686058 -0.8725403 0.38965958 1.8238204 0.93626106 -3.2917604 5.298137 3.1808062 0.36525345 4.4298534 0.7577862 -3.3181734 1.4359677 -1.6328233 0.72085124 3.4065464 -4.9740095 -4.4720626 -0.7059532 -2.3997445 0.6322758 3.666833 -4.6098533 0.9186134 -1.3783617 2.8847828 6.0576043 0.43016636 -1.3928535 -0.93683743 2.208787 -0.6489288 0.35203665 -1.5724508 1.8306497 0.603317 -2.753688 -0.7394713 1.6040016 -3.1841476 -1.2665735 4.0487776 0.47086486 -4.3822365 0.070969686 1.4876363 2.6091332 3.6237962 -0.4679565 -3.8541431 -1.0514426 3.6202662 -0.77553517 1.7262548 -3.7831695 0.03942801 -0.085839495 -2.0827372 2.860376 -3.8937426 -0.52261996 -0.9237889 1.102159 1.7557311 2.4344933 0.6873713 -3.082886 1.787264 5.2363596 7.1601195 -6.192583 0.037395135 4.175778 -0.1825048 -0.30378744 -7.9320383 -3.8061154 -2.7903485 5.0270805 1.9292526 0.5597017 3.4633956 -1.2578354 2.0501165 -1.8851705 2.3119488 0.6220746 2.925325 -4.119235 2.9676108 -2.129596 1.7471373 3.3635976 0.6666813 1.625605	Linuron is a member of the class of phenylureas that is N-methyl urea substituted by a methoxy group at position 1 and a 3,4-dichlorophenyl group at position 3. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a dichlorobenzene and a member of phenylureas. It derives from a N-methyl urea.
20848930	7.1821995 6.272329 -0.350234 -4.891221 -4.964899 -9.501685 -4.774829 1.0255102 2.970074 8.819255 5.7942386 -7.5472245 -3.3421528 9.717975 0.9538635 0.71578264 11.089794 -3.8710577 -12.26764 6.646874 -8.281404 -11.346529 -8.451871 -3.4193351 -10.007497 4.2484684 3.8321383 15.546295 -0.07559723 -7.8209743 0.14167622 0.96920156 -1.1260538 8.506665 13.324072 -1.002021 -2.5464635 6.5481954 -5.780458 1.384594 -7.801675 0.24067593 9.211927 -0.7673966 -4.1212955 -2.246019 2.641961 0.14596859 -1.9857221 8.10662 6.958483 -4.794612 8.0602455 -1.4108349 6.203077 5.8958807 0.4567315 6.257992 -2.6099832 -1.0443174 7.9960594 -8.627502 -2.1317883 12.195084 -4.9723115 -3.7861085 3.8498256 6.626896 2.4748163 -6.6419864 -5.096317 5.3996916 -9.141891 0.94403243 2.441677 -6.3746653 -6.243869 7.4510126 3.0566666 4.032671 -4.3995204 -3.1048033 -2.225885 8.49181 2.484411 -8.691409 6.6162434 -2.6888964 11.4510355 -4.8936706 4.893403 -0.76872796 -2.7237773 1.7784777 -4.313927 4.9547887 0.949183 1.6978095 -4.1883874 -3.468854 3.272944 -7.438756 -10.894528 -0.3905295 7.6991954 5.1996436 -8.970596 -6.528522 -6.1309047 9.5113735 -10.493269 2.2988946 7.4111786 -0.3644055 8.554423 -7.7426023 -0.12094033 0.767738 7.999274 8.190277 5.9662924 2.0404243 -6.1915607 -2.1742196 6.6125126 -13.003162 11.807699 6.193242 -7.6460156 8.799357 4.697815 2.6623824 -10.242248 4.1993303 10.590342 1.4358675 7.331534 3.0269463 10.3311205 8.1281 -7.072057 1.0470572 1.4070618 4.602256 4.252692 -4.169575 -7.4970107 7.6801147 -6.9950714 1.192455 -1.0119597 -1.5144163 -9.0335865 1.284644 3.9672067 -2.5455859 9.337592 5.870584 8.777239 -3.7098825 -11.866902 0.9736558 -6.9254756 -5.507305 -11.360629 -3.9549975 12.335802 3.9930484 -8.538272 -2.7309816 -0.76968044 5.3903813 1.8687711 2.8310483 -3.4384937 -3.2830667 3.0157478 11.985118 -2.3803265 0.7662326 -1.6269602 6.040083 -7.5735893 1.7553538 5.0099683 0.11465029 -0.98992 -2.4067638 4.7501574 5.766265 8.634581 8.863965 4.0125785 -6.167548 1.9113071 4.2753267 6.0512757 2.5316877 3.091738 4.5173407 3.677867 1.8985968 6.558016 9.00958 5.5813904 3.6319208 3.6958296 -0.3457358 3.0844722 7.5719247 1.104608 -1.415572 -7.767627 -6.4351625 0.6212056 4.234296 0.094776034 -3.8524437 -0.50253475 -1.615473 3.2174487 -8.035999 -3.6896245 2.9640996 -0.9879994 -8.596973 -6.3299336 1.5350281 -0.8048004 6.0397487 1.7658094 -0.74943066 1.9735265 1.1023991 1.77045 3.4707973 7.533567 0.7189357 -1.4301598 -7.424396 -6.0809584 -1.2087011 -4.5564218 2.2251863 -3.0214078 -1.1728721 -1.7913805 3.9221702 -2.4631128 -6.9645224 4.839476 1.1159748 -4.827736 4.6965985 1.4568256 9.357655 6.381558 -5.286843 -1.8051786 3.8847795 -5.378906 0.16649354 -2.6792057 1.2566365 -3.365891 -2.8942723 1.7618289 -3.363405 6.397684 -2.3432355 -2.8937516 -1.7490348 -1.3078934 4.8546324 10.934583 1.4632585 -0.30094188 -4.0117035 -2.6374102 -5.9697 -6.9970145 -3.7786646 2.429696 -0.32114837 1.961751 -9.333156 -12.032169 -3.9669206 10.441416 3.3634188 3.4840152 -3.1655452 15.99504 -0.65672415 -4.6841655 -14.054255 2.3554628 -2.485453 4.7708426 5.5684824	1beta-hydroxydeoxycholate is a cholanic acid anion, that is the conjugate base of 1beta-hydroxydeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
52921603	-7.017376 15.833139 7.932648 -3.696765 2.084103 -43.852573 5.09498 1.2557807 22.932978 9.227248 0.088508524 -13.1804285 -19.072302 9.595861 8.810742 -7.1846766 9.951221 -18.365492 -52.28589 25.620836 -14.602757 -35.207184 -24.161592 -13.297718 -18.814894 5.8129883 7.0487294 12.445807 1.687271 -15.976951 5.02706 -5.7850757 7.7997556 20.871346 35.4806 2.9776566 -11.365697 23.653048 6.447655 3.9685202 -23.861937 9.504048 -4.523971 2.954216 -10.309517 0.57680225 -2.2194154 16.170502 -4.2071924 45.408207 17.053886 -5.110667 20.952791 4.772088 33.465733 -0.1307532 -7.0886493 20.806278 -7.279193 -6.5940742 9.591844 -16.578281 5.879399 12.91593 -15.77339 2.6010647 11.57151 9.300584 -1.8195121 -14.286548 2.5368612 11.884258 -24.819277 8.676489 -1.989658 -13.715535 -36.749218 23.058254 -2.2377691 7.5107775 -23.364847 -17.733788 -12.567051 8.294878 14.048451 -7.1997457 18.022524 7.662115 18.61119 -6.589612 -3.4608078 0.5151737 -0.92700475 11.409309 -4.5561814 -8.652117 19.255583 5.0274262 -1.8104396 -7.597499 21.6395 -0.26152632 -30.004654 -2.9829123 17.455334 6.32183 -3.560095 2.4712875 2.8958027 12.307837 -16.829908 11.165452 4.9972405 -3.3893259 30.094284 -20.279623 -7.208809 12.912544 21.760181 18.560013 19.288443 6.2488837 -26.250097 -8.291406 14.865368 -41.1779 37.383877 20.07302 -25.802172 17.665585 3.4785545 10.485718 -27.75009 36.765835 46.09013 8.006731 9.249652 -7.1587048 38.372665 27.627714 -16.322824 -0.46487015 7.540484 11.557479 49.799473 -20.278593 -17.181536 36.977043 -27.603863 5.0686784 19.461325 8.056785 -22.375748 9.372396 0.06647791 12.768752 41.483368 22.85021 43.360332 -10.299036 -41.613865 1.2330874 -19.859453 -3.3642652 13.16625 -8.805532 61.645195 17.865149 -24.232199 0.25662997 15.691078 23.98365 19.501469 -4.8581004 -6.7297163 0.65692157 32.90246 28.887903 -9.307601 -7.9184623 -19.702147 3.0879898 -22.818956 1.5089691 5.0980926 -5.7204766 4.7413754 -17.319704 8.751708 -0.63931686 17.812113 13.1744 6.637795 11.680208 0.35543013 15.900748 4.4967704 3.58843 5.1971865 3.621194 -2.483606 -5.0131083 11.976216 29.224632 10.015708 -3.1286592 -2.5096056 1.5572577 0.6015088 17.7782 5.3185163 -5.3120737 -14.822378 -7.6081676 -9.045221 18.430798 -8.34023 -0.4383911 12.466305 -11.792506 -4.910794 1.339813 -4.189394 21.426767 -12.571403 -18.75924 -22.25239 7.9537 6.0098925 12.620203 -0.5967587 6.6702876 2.2252054 1.2193432 -3.788779 4.162458 23.830751 -1.9104298 -28.945147 -13.5030365 -5.0872574 -2.5100477 -0.7003394 -6.336633 18.107092 3.0969906 2.469176 -15.775447 -7.307305 -3.6245098 10.337106 8.382151 -13.352373 12.4661045 11.502028 17.923706 3.1775084 -32.52842 -12.598522 6.863121 -14.140371 -16.713844 5.2719493 -3.3098614 5.7464895 -8.688646 16.763348 13.229359 23.407932 -6.4515185 0.5631766 2.1301029 5.4268413 3.8568242 33.549076 29.096014 -4.69044 -15.214619 14.924151 12.7678385 -1.6141756 -6.153485 5.737978 1.0310079 22.977516 -19.559572 -10.615172 -7.050779 26.097569 5.6555066 16.032454 -14.955296 37.831932 -4.7887316 9.081746 -34.326694 -5.2260056 -6.912241 19.503468 10.239074	N(4)-{alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn is a glucosaminoglycan consisting of L-asparagine having the pentasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc attached at the N(4)-position It is a glucosamine oligosaccharide, a glucosaminoglycan and a N(4)-glycosyl-L-asparagine.
70697973	-4.4552035 4.1380105 0.59133697 -1.4155371 -0.459519 -10.58765 -7.4468927 -2.503997 0.402781 3.7626467 9.723534 -10.485748 -1.0407803 15.808408 8.819577 2.7729776 6.9349365 -0.24956875 -15.305223 9.81982 -2.9294782 -5.7033834 0.12497732 -7.7271094 -1.4027389 2.3272312 -1.6875993 13.197274 -1.3140054 -1.302738 4.3954606 -3.3342566 4.836778 6.958659 3.6071086 3.215375 -2.1541817 4.8755465 -0.26459113 -3.1053038 -3.4720452 2.8802667 -1.5574801 -7.116892 5.3386073 -8.612509 7.013069 -5.1676927 4.136063 9.422649 5.850122 -4.5280333 5.9381824 2.7300806 1.8725418 2.9909053 -5.7976236 -0.44250673 -4.5837574 -3.873912 -5.1863585 -3.938941 -4.9770546 6.557115 1.5319552 -7.847844 1.9640222 2.1764746 -0.26922974 2.023089 2.3555427 1.8580192 -1.0858831 1.8704996 -0.8003547 -5.414147 -10.997797 13.270415 8.145324 6.912991 -0.0706913 -5.1639037 -2.1055424 0.48699135 3.3172 -2.5309186 -1.3831971 -5.4390187 14.489721 -4.893656 -1.9276614 -4.6021013 1.3394395 -0.8766823 2.871215 2.3789918 2.140875 2.574161 -2.0212038 -1.8306346 3.040762 -9.279761 -10.249437 -2.5622663 5.641742 4.3398294 -1.2652707 -7.2589083 3.2512338 2.9084928 -5.081347 -1.9914984 -2.763999 -2.3495557 11.055683 -5.730152 0.3499331 0.36558285 2.9038305 5.762966 7.5972533 2.0285501 -5.3871007 -0.13030373 10.012686 -12.855669 9.519504 6.310782 -8.557462 4.820807 2.4377804 1.7004461 -10.825657 2.9063053 13.462037 7.49406 1.4704336 -0.7554495 7.446525 10.097793 -7.9632764 -1.5488483 -1.761592 3.8723962 11.678362 -9.576879 -3.7109334 2.918714 -8.558173 5.6137757 8.354823 -1.7164645 -16.632648 3.4596858 -2.7862482 6.2672997 10.86953 1.8612049 5.492704 -8.71302 -10.181682 0.59982663 -3.4493716 -3.476017 8.84553 -4.2052813 13.420603 7.6298842 -4.8602886 -3.1621192 1.2667185 4.0007114 6.310034 -3.0428197 1.7606105 -2.0410674 5.0715656 7.553193 -5.617118 1.8642981 2.311226 -0.13983768 -9.308648 -4.1878734 6.1893096 -5.1889763 -4.079915 1.0616869 1.3677338 3.8137286 2.4653485 -0.6511714 2.698911 0.93792105 -6.101806 2.5225565 4.07643 -4.0351195 1.3792062 0.2958308 6.0384383 -5.4320908 5.9592266 6.0017233 2.4847732 -0.86295414 -4.091007 -0.6606824 3.1300342 4.6786737 -2.220831 4.760323 -0.68942887 -4.8931985 2.9690902 2.0193417 -1.0636733 4.895906 1.1076342 -4.502094 5.484696 -8.096241 -4.8963833 2.6002777 -6.8760133 -5.5233517 4.285066 -1.6619384 -0.28699464 -3.991641 5.4716506 9.248587 0.9997723 -2.7518976 -3.2129238 1.616535 -1.058835 1.6937771 -3.9639175 -2.9469798 -1.0734265 -5.814593 -3.662451 -0.7458894 2.656978 -0.5859275 2.5970445 -0.7073139 -0.99666876 0.74710596 0.8392866 7.2369432 3.774708 1.8523357 -1.0680418 -1.2657368 2.295459 -9.129145 -1.5426342 -3.117143 -3.6113245 -7.8662543 -3.942241 2.8760822 -7.280606 -1.1601027 -0.5641222 1.2303551 1.3500504 3.5931551 1.9069126 -4.4699445 0.30676842 9.069477 11.584616 -1.361258 4.4222374 3.4556038 3.5967355 -0.79671115 -11.660317 -6.5190735 -8.551602 5.52154 9.776857 -7.871032 3.3758068 -1.1180811 9.968794 1.0619403 0.42556405 -0.020589018 11.534075 -3.3588095 3.6284997 -7.4046288 0.5787525 -4.24311 4.742506 8.328976	(-)-5'-methoxyisolariciresinol is a lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by two hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a polyphenol and a dimethoxybenzene.
9625	-0.88821155 0.18602106 -1.1500173 0.9443862 -0.4803088 0.50207734 -1.5385861 -0.97691154 -1.1852646 1.4311554 1.9269471 0.19226101 -0.6790489 1.6986192 -1.3775731 1.2846742 2.7932284 -1.3029478 -3.463422 1.4792178 -4.339707 0.2287795 1.4818337 -0.9999839 -2.4624417 -0.06782951 -0.43005452 1.7476737 2.4465168 0.17106026 -2.306925 1.1496116 2.1867628 2.7066946 0.03780666 0.55107343 3.429359 -0.31065765 0.034330606 -0.35936806 -1.5198104 -2.2352068 -0.43568283 -1.5208308 -2.0090506 -0.72600365 1.9184656 -2.1080964 -0.39090794 -1.0560645 1.3774405 2.0487478 2.2433338 -0.018315107 0.45871907 3.0765378 -0.015634306 -1.7978808 -1.2676445 -1.2155057 1.9702262 0.4033187 1.1069677 0.37243322 0.2870238 0.71240485 1.6053232 -0.13866009 1.5995824 0.98235404 -1.0895694 2.580163 -0.095419526 0.24467514 -1.1746267 -0.8678793 1.4704297 0.062348068 3.2229428 -1.2236474 2.3770688 -0.33415747 -0.28680715 -0.22665791 1.1538948 -2.078646 1.1304135 0.97908676 2.8003228 0.8725885 -1.7846318 -3.462406 1.1450146 -0.19474527 -1.1094029 1.5001284 1.3825364 -0.5343166 -0.22786692 1.4296505 2.726583 0.25357357 0.8552051 -0.96697664 -1.5339668 1.5603766 0.0032009035 2.7518833 0.39635545 2.4733882 -1.8200908 -0.7516694 0.24604994 -1.1849482 -2.3788276 -0.33664447 -2.4499145 0.084545135 0.3502444 -0.33209008 1.4148674 -2.7987766 -2.1140654 -1.0115368 -1.1891307 -1.3322352 2.1606297 1.7619524 0.19455628 2.3138063 1.2690959 -2.9827886 -4.0128336 2.3869915 1.9231907 1.8973386 0.9330896 -1.436551 0.6097198 -0.57867384 -0.031031802 1.5657877 1.8231363 2.668385 2.1581995 -3.7081902 -2.1334748 2.863575 -1.6012162 0.51469755 -0.9722327 -2.4871497 -0.38247964 2.0180438 -0.05374247 -0.81232655 1.8073616 1.5116702 -1.3759391 0.34396762 1.346739 -0.4671514 -1.2141922 0.4651838 -2.6911762 -1.3557346 3.3781834 -0.17310181 -0.9594132 -0.6900549 -0.9357626 0.21361777 2.8281517 -0.9858227 3.510895 -3.3505454 2.7505252 -1.0031077 -0.36044717 1.4793413 2.7965026 1.059273 0.29116938 -1.2689493 2.4731417 0.76821446 -2.97222 0.90634984 1.6086936 0.48840672 3.9359813 1.7300005 0.48030072 -3.1050432 0.038885504 -0.00065579265 1.5487734 -1.5055505 -1.0251513 1.9619293 0.89073724 0.45833114 1.5653111 0.2795385 0.09960865 0.40783757 -2.1732993 -1.5192014 0.6381416 0.45448312 -2.0986834 2.0962565 0.8465578 1.4385666 3.4292438 0.85201794 -1.603378 1.5078601 -2.0182652 1.0011882 2.7332277 -2.1949778 -0.75441843 -1.5840005 -1.267868 -0.93042034 -0.21228999 -1.3856226 1.8596127 -0.46852708 2.639749 3.7438574 1.5094656 0.2129 0.34430185 1.2181139 -0.99662864 1.6649141 0.3421057 -0.0075035393 0.7074278 -0.6484199 -0.42989516 3.5095835 -0.63640434 0.1014085 2.1434138 1.34998 -3.157317 -0.3959672 0.4045038 2.5273623 3.8946044 0.2754191 -2.6023781 0.548172 0.653145 -2.115436 1.1317712 -0.4403293 -0.9919103 1.80485 -0.22024795 -0.4464642 -1.2706001 -1.9825803 1.0821921 -0.44702628 1.2097734 -0.1409729 0.71655583 -0.6071855 2.2181137 1.415245 4.9905057 -2.0048857 0.23461424 0.8659804 -1.5302258 -1.5610384 -3.2251954 -0.44459394 -4.4741993 0.7775942 0.85504675 -0.12623814 -1.9169084 -3.0717003 -0.9000392 1.4107081 1.9501712 1.5458066 1.5362154 -1.8381306 1.9590385 -1.7773321 0.41917232 4.8454566 1.6592817 0.21617903	Bromochlorodifluoromethane is a one-carbon compound that is methane in which the hydrogens have been replaced by two fluorines, a bromine, and a chlorine. Widely used in 'vapourising liquid'-type fire extinguishers, its use is now generally banned under the Montreal Protocol (ozone-depleting substances), although it is still used in certain applications (e.g. aviation). It is a one-carbon compound, an organobromine compound, an organochlorine compound and an organofluorine compound.
23724666	-2.0968754 2.1892974 -2.228589 -2.434956 0.76920813 -8.230489 -6.5658345 3.3680825 -0.42778003 0.8000255 6.893145 -8.380596 -0.3375879 10.631107 6.7607346 -1.0573432 5.4096684 1.7814898 -11.2849 4.5939255 -3.105529 -7.4505076 -2.3915083 -4.992142 1.6067516 -0.6300698 -2.589734 8.208171 -1.5486027 -3.0011163 1.2159548 -1.7008808 5.0642633 2.8757722 1.0463771 3.618309 0.102346495 3.3365102 -0.21504697 -3.6684804 -2.3537757 1.9111546 0.934348 -6.4715247 4.1337285 -4.193094 8.67207 -5.0068555 1.2099116 6.397371 6.352192 -1.273172 4.849699 4.843831 -2.0902343 2.4591775 -7.885274 -4.4746118 -3.5289345 -0.20919514 -1.4885546 -2.8621452 -3.3937721 2.156663 -1.4661114 -0.5756471 2.607117 2.065335 -1.5604085 4.365663 2.3577251 -2.0646741 1.1904616 0.5400752 -1.7405868 -4.340517 -7.474705 12.608166 9.020314 6.732806 1.357188 -4.374076 1.5478442 0.7807753 0.91527134 -1.0916878 1.2225001 -4.272798 11.205669 -4.6114573 -2.0980244 -6.682527 -2.3135293 -1.3390625 -0.075880945 0.83424485 0.807553 0.8461329 -4.753163 0.14559507 -1.6653003 -8.862053 -8.048294 -3.7101076 7.2890477 2.5634696 0.014100064 -5.112229 3.3694491 -1.0312169 -3.8981469 -1.4527333 -2.5872777 0.29126638 9.165988 -5.304162 -0.031194821 -1.5607431 4.0372763 8.26302 4.344756 -0.028726164 -4.6962533 -0.92739284 9.17572 -8.310698 5.5061107 7.3435793 -3.5249317 2.1617172 2.2831333 1.7268788 -7.5752816 0.41008687 11.588645 6.776437 -0.922716 -5.055277 2.2006056 8.400685 -2.6849647 -1.7178036 -1.1235868 5.943426 8.285996 -6.3590894 -0.79932034 -0.58105195 -7.8971677 -0.7815254 8.057 -2.905618 -13.341975 2.567857 -2.3560174 1.2416825 6.615851 -0.7292211 -0.7391148 -8.646394 -2.3955002 0.05062267 -1.8241844 -4.224807 8.59949 -2.8581433 10.733711 3.8966064 -2.152392 -5.949122 -0.46096587 2.069188 7.007859 -2.5733557 0.49855894 -1.4404037 3.7824223 1.6716486 -3.8663838 5.0107164 3.4255707 -1.5623479 -10.160558 -3.755254 3.4129944 -0.6286678 -4.9989166 3.438207 -0.3677923 1.387044 6.0908027 -3.2948732 0.42594796 1.8829651 -6.8745737 -2.8829207 6.212264 -1.9440855 -2.4206328 -1.430026 1.8077857 -8.468569 2.0249848 4.040994 -0.090662494 0.3373512 -1.2730706 -2.6377146 4.331286 1.5135536 -0.5774491 5.7921686 1.6219304 -1.8619826 5.4750752 2.329469 0.015739065 2.988209 -4.143049 -3.055038 3.5369914 -8.903482 -7.0247006 -4.676066 -5.00569 -1.9772228 7.840186 -3.6847644 2.6216044 -5.351425 3.6233513 7.6278176 5.6198893 -1.9403923 -3.5776968 -0.14884351 -3.4632776 3.2781653 -0.21008688 -3.731958 0.8000123 -8.804299 -8.4552145 1.3501263 1.9853344 -3.5052533 4.4846263 0.78545 -5.73829 0.2803672 3.445562 7.188846 4.6126885 0.80649394 -4.9088435 -0.7669041 3.6136897 -5.5168433 0.24729452 -8.756361 -0.8278034 -6.3820453 -4.7416854 6.1012983 -9.041874 -0.51802415 -2.9518228 1.1532627 0.3685106 6.158844 2.7362084 -3.583819 0.3074509 10.11093 11.479704 -3.6413655 3.5857787 5.2999744 -0.13630873 -0.8006083 -10.872727 -6.43062 -5.0461054 9.045233 5.337515 -5.7664948 2.0515044 -0.8887854 8.782752 1.8110716 0.54542863 1.5547148 7.6349216 -2.169232 3.157097 -6.334126 2.4189706 -3.2184274 1.4905386 5.825574	2',7-dihydroxy-4',5'-methylenedioxyisoflavone is a pseudobaptigenin that is pseudobaptigenin substituted by a hydroxy groups at position 2'. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of benzodioxoles. It derives from a pseudobaptigenin.
111278	1.7488209 2.3392043 0.48732093 -6.345713 1.05319 -4.354194 -1.1362705 5.1979384 -4.93035 2.532957 4.054594 -8.992403 0.8988973 -2.9053483 -1.9497916 -3.3294435 -2.2963035 3.6567364 -7.1496754 -0.36493093 -5.6273355 -3.730983 -0.051203042 -11.527517 -2.0641973 6.082821 0.40239158 6.73544 -5.1634064 -4.4283733 1.0992805 -4.2007656 -0.5573803 5.7875953 5.5235677 5.3783855 -4.9813733 11.2649555 -2.260171 6.9894586 -2.3250167 -7.1136475 -0.42278928 -1.8740399 -8.671438 -0.61826557 -2.146752 2.9156263 -0.2977445 6.3754377 5.8674684 2.9690042 3.8663034 4.997873 3.9580922 -5.7515574 1.4694507 -1.0431476 1.18753 -2.6053567 -2.3215582 -9.975089 1.4709922 11.479464 4.464775 1.5203563 -0.14504309 -0.54855263 2.1628978 -1.0441263 -0.3878523 -1.2335376 -4.2871923 4.3255014 -2.0684812 -0.39569712 -0.8473558 4.9375377 0.5020139 1.5758461 -6.132315 -1.0060824 0.20000033 6.612171 2.170788 -1.8572332 2.1596036 2.3223598 10.466655 -4.270112 2.0971541 5.3727207 3.9639401 -0.6461568 0.6606281 0.017513901 0.6310999 -0.008036146 3.366222 6.287889 4.2506557 3.7749617 -4.2603087 -0.47320807 -7.142626 4.4828687 0.37087327 1.8867188 1.8230202 7.5296006 -3.6344318 4.086286 -6.5541377 -1.3258729 0.71098685 -1.555463 -0.06768355 4.149307 5.279565 8.561299 8.72483 3.9103441 -6.157132 -0.63498724 2.2247107 -10.892093 6.5797 8.835002 0.71450716 3.4288335 10.550155 -5.462652 -4.190063 3.7018287 5.558201 -1.8779017 3.7416542 3.2361364 11.983835 -1.4858567 -6.2519774 1.5149807 -0.17362756 4.0932 9.148475 -12.820006 -5.0644436 8.247907 -6.0834193 1.5196565 1.7875204 -1.1060654 -6.0797806 3.2321403 -3.8370152 2.2888641 5.4344683 8.202213 11.138646 0.02567589 -7.657068 1.7955376 -4.324076 -6.831862 5.034199 0.34854418 5.654057 8.169806 -4.1398253 5.2020097 2.6922266 7.9862585 -1.2677577 1.532074 -2.7937536 -1.5023843 11.588608 5.3437133 -11.56001 -12.2884245 1.9714979 0.7436515 -4.5130553 1.6454899 6.6586995 4.421771 -2.3599675 0.57980126 4.815889 8.344465 2.4851232 10.789732 -2.4684134 -1.3176879 -0.7425902 0.5607098 0.97321284 5.9207444 4.483024 1.2208717 -6.375824 -0.47264886 2.7006874 3.733156 0.3258825 -6.921025 1.9039257 0.19518964 0.7184565 1.3381903 -3.3610935 -1.2637246 3.8804162 -7.419099 0.87289995 -0.73216146 -6.5685697 -1.4610723 7.4122167 -3.1774905 -3.5586278 4.7621965 -5.0924807 3.9482384 -15.587579 1.9206897 -4.99468 0.9180184 -6.3005557 6.9963293 0.14748333 2.2934513 -5.439912 -3.782979 1.1395361 0.48303872 8.697459 0.38503078 -3.272421 1.0955904 -1.8536569 -2.168181 3.030403 -1.2786845 2.2735748 2.117214 2.0209482 -2.780905 -4.404493 4.7281885 5.293857 -0.7691978 -1.56038 2.3527675 0.4126259 -2.2904046 4.633135 -5.915502 -5.3260927 -2.579548 0.96486896 -4.6157866 -0.97284615 -3.423565 4.380131 0.6126979 1.3404607 -5.7544174 6.167865 -2.690881 -3.9913256 -4.556469 1.2454 2.8707747 0.93732244 7.503489 -3.2665362 -3.1007032 5.453086 -4.430491 -5.729958 -0.9875236 -1.945568 -1.5337664 7.4258785 2.9869802 1.2611068 -0.52138007 5.2089643 4.696021 7.8709207 1.8161688 4.8872476 -1.2268504 1.3336132 -7.536525 4.382509 -1.1147097 3.704122 4.8094163	2-methyloctadecanoic acid is a methyl-branched fatty acid that is octadecanoic (stearic) acid bearing a methyl substituent at position 2. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 2-methyloctadecanoate.
115196	4.2504888 7.1778455 -2.2265842 -4.1133733 -8.662024 -10.065513 -5.7115583 -1.2851672 2.1646569 7.339153 8.234869 -11.538801 -4.1073384 13.321137 0.68061465 2.41892 7.8321266 -4.663525 -17.602852 8.415063 -11.228429 -13.446186 -10.147233 -3.5814626 -12.740148 3.3447404 1.6644781 18.656237 0.5929651 -8.522835 5.8244553 -2.3907824 -2.92977 9.72728 16.97431 2.4033904 -3.279766 4.3676343 -8.57926 0.94553274 -8.802769 1.9730825 7.093215 -2.104941 -3.3142524 -2.9737 5.331944 0.4827463 -1.8123722 10.333945 9.49497 -4.351745 6.5576997 0.12498675 4.536479 6.4375067 3.228778 9.103077 -2.8306658 -2.0986404 4.9913135 -11.889212 0.9231055 15.814509 -5.1055613 -3.6813457 8.232738 7.342104 1.3173378 -6.3914433 -5.830034 6.426757 -9.854313 -1.3808933 3.1747253 -6.1974 -7.933994 12.652454 5.2365465 7.8041143 -5.62655 -2.4869382 -0.6781555 9.2036085 3.9234853 -10.732392 7.499135 -3.969712 16.54708 -5.223797 1.9947106 -5.2946 -2.9901237 1.3912375 -4.2326436 8.914551 0.66579103 4.3221316 -4.938661 -2.833009 4.1667747 -8.5939045 -10.124568 -1.4953675 8.948419 2.7206967 -10.696684 -3.217833 -6.2003503 7.324275 -9.137029 -2.5507388 2.2997355 -0.5066379 9.842585 -6.7944727 -2.7690067 3.4618852 8.643163 8.805961 4.0403643 4.5481396 -7.2930207 -1.9744928 7.4856277 -14.329124 12.820995 10.110741 -7.9869514 6.649464 5.3495054 2.8953211 -14.000915 3.0266314 11.736904 1.3463238 5.4334126 3.1902742 12.229352 7.9490714 -7.6404357 0.24485898 -1.413066 5.8702545 4.6555314 -8.650997 -6.156837 6.9850135 -6.338944 -1.4980468 -3.1559544 -1.6512315 -12.822594 4.8557634 6.917113 -2.4564376 8.788718 5.8494534 8.404943 -6.397348 -9.325379 1.4204532 -6.610354 -6.2855697 -9.577944 -1.34705 14.64572 3.887936 -5.9935055 -3.7214863 -0.9152467 9.861614 3.1212447 0.62895036 -6.671405 -3.6387668 5.193676 12.875767 -5.2892976 -2.416481 -4.754367 5.4567165 -10.143353 1.6341177 5.981188 0.63661623 0.16732313 -0.7763065 5.728359 5.0952106 7.294577 9.225209 5.4773355 -7.309378 4.882619 2.462431 6.8058386 2.522947 3.1405957 3.5433042 4.169186 4.7434673 6.9535303 9.818087 6.429646 5.576539 3.1333625 -1.8597548 3.5164223 4.4255953 5.6598687 -4.571111 -7.384085 -3.3481622 -1.2839018 7.179768 1.8581412 -2.4340308 -0.5617928 -0.686831 2.6640325 -8.041583 -4.4511166 2.415236 -2.6983514 -7.1794944 -5.804797 3.1051726 -3.1253889 7.546159 1.4013361 2.1464105 3.6077724 0.6539799 5.4840894 0.016159706 4.4008822 1.2493174 -3.1095827 -9.993241 -8.162609 -0.69765294 -1.8717934 2.5311737 1.1695876 0.9657823 -2.8375206 3.5507953 -4.9276667 -5.5427194 6.450473 1.996016 -2.635689 7.0609674 0.27736494 7.2356663 5.449339 -4.8556566 -1.1046548 5.8903465 -5.758084 0.16018346 -5.285562 1.6227305 -3.6541479 -1.3067975 3.9035869 -1.7038282 8.687212 -1.4007447 0.47981507 -5.118643 -6.904675 3.228134 13.979212 1.4625647 0.22249271 -2.083211 -1.2927512 -5.011604 -9.197865 -2.7293546 1.2285833 5.939957 6.054055 -8.2859335 -14.600034 -1.9245524 12.406072 4.907889 4.118591 -2.9768798 17.74875 -6.8969774 -5.495277 -17.56426 -2.7217531 -3.4711688 1.8742886 6.334071	Brassinolide is a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It has a role as a plant growth stimulator and a plant hormone.
69301	-2.9665902 0.62189305 0.8135357 -1.1765192 -0.4082175 -3.600997 -3.5446918 -1.6328462 -0.62426 -0.012509972 5.5710664 -5.078027 0.5797131 8.704657 4.242276 0.24948995 1.4745709 -0.590146 -6.524795 4.599599 -1.1601361 -1.5377364 1.6008843 -3.345948 -1.8323766 -0.45374665 -1.7883865 5.268347 -1.4833586 -1.2096148 2.0569315 -0.12672822 2.2055635 3.6205244 -0.15473157 2.3754663 -1.0271081 1.8235209 0.77625066 -1.9898808 -0.49336657 3.0003283 -1.7957628 -4.654244 3.1219146 -5.0355287 3.7192566 -4.1217403 2.636187 2.8485625 3.8735487 -2.473804 2.195932 1.5871003 0.3258463 1.5320861 -2.1738863 -1.81625 -2.9882398 -1.6584198 -2.4833705 -1.1831584 -3.0910947 3.205875 1.2687261 -3.3996077 0.8434661 -1.1265426 0.81308764 2.385187 1.1831192 0.3321806 -0.76125693 1.9982536 -1.7385377 -1.4260627 -5.1216316 6.010395 2.809886 4.2975864 -0.048917785 -2.6179874 -0.90831274 -0.4897247 1.4918412 -0.9394333 -2.2812498 -2.938103 7.156827 -1.3806711 -2.315007 -2.4736104 1.4091502 0.24058713 3.0655687 0.73701656 1.8835862 0.519911 0.17398702 -0.25372165 -0.48551387 -3.7822797 -3.024202 -1.3340288 0.57267183 2.813725 0.45633167 -6.7852077 0.85387456 2.724073 -1.7047036 -2.4649901 -3.4653616 -0.5295613 3.1164088 -0.7934475 1.0144799 0.1547349 0.71340483 0.517957 2.7082305 -0.30251873 -0.6336765 0.014252441 4.4669433 -5.7211547 4.0843825 2.01144 -2.8784063 0.8093948 1.4534265 0.21755369 -4.366965 0.6365467 4.522968 3.4014556 -0.7823505 0.2901953 1.5599831 3.518356 -3.3891954 -0.05696349 -2.7979538 0.07311532 5.461618 -5.0684357 -0.9591662 -0.6410387 -1.7713004 2.4321196 4.158102 -1.1622651 -6.873495 1.9626672 -0.6978449 3.0884163 3.1575158 -0.17558539 2.5826294 -4.3733625 -3.666964 -0.10841601 -1.1010202 -0.65439767 5.964053 -2.541647 4.8191385 4.457281 -2.5833538 -1.2874194 2.3522637 1.1543502 2.0559306 -0.94782865 2.2714543 -2.4949973 2.0732074 2.1158366 -2.8287568 0.11383523 1.9224325 1.272188 -3.2971683 -2.0116339 2.7680717 -1.9588677 -4.150215 2.1270976 -0.3092449 1.081732 0.60156703 -2.022574 1.5908358 -0.75555754 -1.9417787 -1.2740476 1.2744753 -2.4295216 0.39785582 -0.30393955 1.7326545 -1.5597515 1.7195116 1.1051011 -0.33396074 -0.027245179 -2.3980694 0.5848076 1.7202365 1.9615512 -2.2547512 2.1080723 0.069250196 -0.674652 2.490077 0.73924387 -0.967211 3.81641 0.72040546 -0.981756 3.2348084 -4.624537 -3.299276 -0.43745142 -3.2537682 -0.9338649 4.221872 -1.0424353 0.052257966 -2.6656368 1.7956164 5.9643617 0.13937649 -3.3418376 -1.0337439 0.76611525 -1.6205093 -0.17897108 -0.07981372 -0.7637404 0.24015781 -1.1127189 -0.32161343 -0.7336415 -0.5530088 -0.5752357 2.400304 -0.97561884 -1.1570877 0.0060973614 -1.8698736 2.0158908 4.3862147 -0.48412052 -1.9948505 -0.20144075 -0.2338503 -2.3600993 0.78624004 -2.2874064 -1.8676671 -2.8337438 -3.255171 2.3512802 -3.180192 -0.0316976 -2.2560308 0.9210431 -0.82516366 2.0012667 0.88679355 -3.6196933 0.9623874 4.204048 5.7358627 -2.3141987 2.5549734 2.6155837 2.5309045 -0.60765177 -5.2925854 -3.9701028 -5.7375064 4.0704536 4.155519 -1.7358418 3.4873807 -0.58610404 2.7853858 -0.5821638 0.5953571 1.2069179 5.2332935 -2.1571403 1.7323352 -2.2798736 -1.3262591 -0.7902794 0.7287041 4.4321823	1,3,5-trimethoxybenzene is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite.
40828	-1.1977068 1.8427739 -1.3714081 -1.7878752 -2.3676345 -1.3818918 -0.85873616 0.73013544 -3.6103926 2.875588 2.4481225 -4.7171283 0.113080025 0.51630646 0.34041995 -0.41571096 -0.9649625 -1.7511343 -6.5416574 1.7674801 -3.7999215 -3.2022324 -1.2852046 -2.7035444 -2.3099356 1.0452125 -0.26378122 3.4948661 -0.76736176 -4.3602433 0.8594165 -1.3652778 -3.1576695 2.9725373 2.7648962 2.7259274 -2.5522864 3.7056363 -1.9302058 1.9423774 -1.4750886 -1.8532145 -2.2233028 -0.8322958 -1.8302705 0.67594224 1.5631616 -1.2179271 -0.6746632 2.7514193 3.2734218 0.45985985 2.0056152 1.114306 2.0531929 0.16176337 2.0699584 0.822304 -0.70411366 -2.004455 -0.64684665 -4.4315543 2.9237947 4.604545 -0.53824645 0.6366161 3.1331801 -0.23729017 -1.057347 0.41602936 0.4851719 1.7279826 -4.1019163 0.97237015 -2.104635 -0.8970812 -0.7966744 1.3407075 2.931362 3.2311256 -2.3634386 0.14268787 -0.5453744 2.4517734 1.1116139 -3.1893415 2.5267706 2.341269 5.4800425 -0.47830948 -1.0564123 0.033804104 -0.78331906 -0.31946135 -0.90070254 3.311499 -0.2707652 -0.583984 0.94498223 1.6193119 1.8279507 -0.99652326 -2.2511938 -1.5127349 -0.09078135 -0.87843925 -1.6326632 2.178971 -1.5211041 2.0544825 -3.5770361 -2.1833978 -4.0701118 -0.43339562 0.18907312 0.36283237 -1.0652902 2.966537 -1.0104446 2.5003426 1.4067228 0.81195915 -2.3069887 0.19178653 0.4718027 -3.1221132 3.724197 4.603516 -1.3384733 1.0602584 5.5146556 -1.5984828 -3.829152 1.8739572 0.8821781 -1.9865232 -0.3596022 -0.63437074 4.233479 -1.4676075 -3.301112 -0.06664797 -2.11906 0.8976715 3.136865 -4.366353 -0.27057093 2.0931659 -2.1761966 -0.31937206 0.14200917 -2.136588 -4.1546493 2.393817 0.3194143 -1.3491309 1.9544045 1.9926792 2.197721 -1.0197036 -1.652473 0.5639855 -2.0390737 -2.4456618 1.547948 -0.43665338 3.6877613 2.5407546 -0.072832346 1.1956532 -0.0013943911 3.4605112 1.1163192 0.42402387 -1.2265396 -1.018883 5.2686253 2.9596777 -4.760011 -4.554783 0.29746702 0.44194806 -2.607095 0.74007535 1.9096057 1.8934276 -1.8587389 3.0603492 1.5964867 2.1882706 2.0906122 4.231912 0.07377851 -1.0389996 0.82687515 -0.42099962 2.0486045 2.168109 0.6694 0.42522332 -0.6761045 -1.3016038 1.1367286 1.4869323 1.8351823 -1.1407027 0.5385251 -0.20676263 0.7720009 0.1846712 0.4026043 1.0539484 2.0576558 0.11335777 0.3815696 1.3376832 -1.1989388 1.8242924 0.89422905 -0.8395387 -1.4091662 -0.8489577 0.055212114 1.7882383 -5.3981953 0.32793725 0.34386158 0.38611495 -1.6241145 1.4887102 1.8301207 2.1787121 -1.0699211 -1.2769117 2.610685 -0.02302692 0.29142857 -0.31085998 -1.9134927 -1.3949043 -0.6942339 0.87119794 1.6857382 -0.72772044 2.3007402 -0.14367558 -0.6105127 -0.6190009 -2.2467387 1.1781671 2.1622124 0.5685127 1.2896447 3.394352 -1.0562304 -1.8559017 2.1526546 -0.9295156 0.07820797 1.1186372 2.7950425 -1.3259591 -0.16756564 -0.7213386 1.2290747 2.1615074 2.200204 -0.6094409 2.868554 0.02330435 -0.46819127 -1.6788223 -1.4649016 0.4152218 5.366725 0.36847445 0.096639276 -0.18277903 1.3090379 -1.9772111 -3.367101 -0.85664624 -0.86560905 2.0201633 4.5491657 0.26347306 0.26179445 0.78115153 2.0998714 1.840184 2.2741778 -0.094081596 3.4107807 -4.3299117 -0.04743713 -4.153185 -0.37626743 2.871603 2.5785213 0.8042232	N,N-bis(2-hydroxypropyl)nitrosamine is a nitrosamine that is dipropylamine in which the hydrogen attached to the nitrogen has been replaced by a nitroso group. It is a genotoxic carcinogen, targeting the lung, liver, thyroid, and kidney. It has a role as a carcinogenic agent. It is a nitrosamine, a secondary alcohol and a diol.
11429	0.045992315 1.940297 0.8352286 -1.6794193 -0.64581424 -1.9965928 -1.2077665 0.20118234 -1.1194859 0.79731715 1.8169804 -2.4530647 -0.8981842 0.21202731 -0.3725142 -0.26678985 -0.14356533 -0.6484141 -3.1564744 1.2233334 -1.8720503 -1.6196002 -0.14181593 -2.0066319 -0.82516134 0.039305884 0.4379168 1.3351817 -0.67950547 -1.4923642 0.8899472 -1.9870121 -1.8061551 1.4462744 2.2462094 1.4268522 -0.8245634 2.2229438 -0.33925363 0.59291553 -0.9678373 -0.70260346 -0.55791426 -0.7330646 -1.4037049 0.009036057 -0.337332 1.4100701 0.19670482 3.3114176 1.1641953 0.76237226 0.9578082 0.7040174 0.37712032 -0.43542698 1.1877165 0.9986254 -0.9411823 -1.4499054 -0.07612677 -2.7926555 1.9663589 2.9177566 0.5279876 -0.25271344 1.3861947 -0.30652565 -0.35672873 0.41326702 -0.53509706 1.0157278 -1.1631715 0.19412208 -0.7539497 0.10417074 -0.5902793 1.7847406 0.48027545 0.5408423 -1.4148033 0.0037807375 0.14293562 1.2831912 1.1618671 -1.0425898 1.6176587 0.7805724 3.483109 -0.29696143 0.28684276 0.042502433 -0.46612668 -0.35060093 0.67527556 1.4337031 -0.24227968 1.1336135 -0.12540221 0.112701915 1.2668802 -0.07361545 -1.6903152 -1.1081978 -0.11536393 0.08469915 -0.8849812 2.084436 -0.2951938 0.9312289 -1.0908072 -1.2008417 -1.6344104 -1.1490866 1.203329 -0.4594701 -1.1186346 1.9189128 1.0677191 1.3175589 1.4897205 1.0308759 -2.018948 -0.03159773 0.6907301 -1.4627464 1.6328714 2.3196037 -0.77333987 0.7651741 1.9990544 0.18827727 -2.107603 1.7791036 2.228931 -0.45813096 0.08782321 0.44485155 3.5923848 0.38078314 -2.2033272 -0.29682913 -0.6154449 1.1317295 2.934984 -3.0579693 -0.5012522 1.8035486 -1.2916777 1.2073394 0.14626834 0.09513322 -3.003722 0.93386006 -0.11674046 0.034339003 1.9266676 2.2140038 2.8754878 -0.9150635 -1.9221113 -0.18861279 -0.99242204 -1.539341 1.4501468 -0.012470721 3.2966034 0.6222718 -1.3618248 1.3812824 0.5800501 2.663877 0.540745 -0.27972966 -1.446305 0.35453886 3.072686 2.808492 -1.6710389 -2.8891869 -0.49537444 -0.086021215 -2.1365182 0.7678841 1.5100596 -0.061316893 -0.30989805 0.5280795 1.2222835 1.2508836 0.64512706 2.4363647 -0.57655865 0.490386 0.70375264 0.4935606 1.3424258 0.7278124 0.17567132 0.27183115 0.6099386 -0.31183815 1.1107218 1.6203227 0.76329786 -0.75871104 -0.40510544 -0.5149322 0.26100004 1.165272 0.5407835 -0.019008972 0.33707035 -0.5801099 -0.5445761 0.79721326 -0.924809 -0.6065547 1.1642 -1.4640722 -0.56026596 0.51764035 0.033925496 2.132799 -3.37644 -0.1411612 -1.1828206 1.5099076 -0.8596258 0.90159297 0.51668555 0.7023592 -0.0769809 -1.1742741 1.3815366 -0.4745137 1.8012881 0.16452186 -1.9878836 -0.9212331 -0.30723056 -0.0505319 1.4751127 -0.7636993 2.6004276 0.6954914 -0.7900277 -0.55243534 -1.0952014 0.89732486 1.4883697 0.9749242 -0.33207524 0.40685785 0.35399878 -1.6153684 1.1298317 -0.91502464 -0.9289235 0.34826326 0.31489432 -1.0776923 0.21292135 -0.5691061 1.1280725 0.4016093 0.96864164 -0.48136577 2.1910827 -0.72482014 0.9241537 -0.8175236 -1.183572 -0.5862926 2.1310833 2.0679548 -0.3448047 -1.0595956 1.3793169 -0.15446618 -1.0633138 0.53158367 0.22337572 0.8452351 2.7101364 -0.27381614 -0.019618616 0.012574792 1.7050647 0.41053763 1.5027382 0.0058327913 2.5849085 -1.9179106 -0.05955206 -3.3538535 -0.72649497 0.03337483 0.5082332 1.5442075	Butane-1,2-diol is a butanediol in which the two hydroxy groups are located at positions 1 and 2. It has a role as a metabolite. It is a butanediol and a glycol. It derives from a hydride of a butane.
5365816	0.09917919 2.817766 -4.2357593 -15.298496 -8.257897 -3.4088728 -6.4769287 6.794795 -6.8271046 13.40042 10.504383 -8.034689 11.532655 5.099934 6.6964145 -11.717 7.1915355 1.0215244 -19.756844 -12.364889 3.0075502 -7.9601707 -6.2580404 -16.202824 -5.9471965 -2.8585525 5.415143 27.767853 -7.971129 -10.796354 -2.3893833 -0.69930756 4.0801926 3.1567092 15.852492 8.433189 -1.0651082 7.9070253 1.4037539 -0.29671362 11.407171 -6.185107 -0.15591824 -12.487744 -13.148774 6.0031114 -0.6238239 3.3570218 -1.2652359 9.274252 11.687117 -6.4260645 14.346473 14.987859 8.509405 -5.289289 -5.3326373 -5.219378 -1.3059872 -12.146348 8.921442 -10.325227 1.3798093 18.58122 -7.7796044 6.9378366 5.0483975 -6.7004704 13.092575 -0.18048069 9.177399 6.4460754 -18.743504 3.8361735 -5.6186695 1.8593299 -10.256956 4.3342032 7.621981 -9.221665 -11.06541 1.3764004 -5.0177584 8.513848 4.007532 -0.32703072 1.6190904 -5.4753447 10.621541 -3.9806907 -2.373988 5.878681 16.833134 2.1522157 0.26861238 -1.2692238 9.064077 0.7615855 6.6038823 -3.2780707 5.141004 -1.9207425 -11.745686 -6.7323084 -8.334276 8.765428 -1.7884548 -2.6087308 9.9202795 6.8532696 -5.734936 4.819235 -19.689245 -3.951152 -6.3996615 -7.7784214 -7.556733 7.5892334 9.761533 21.049099 14.644348 3.0551252 18.487215 7.516024 2.4549966 -25.984322 14.11675 15.500085 -3.8498144 14.523531 10.308504 -3.8834534 -15.695803 9.856841 14.633136 -4.395312 -3.2708042 6.81342 31.393055 15.833744 -13.033072 -0.014372267 -2.6779213 11.924082 9.204566 -39.839874 -4.981267 4.3290544 -24.145672 2.9251208 -11.583418 -1.5732439 -25.634056 12.551074 8.074531 -4.1079607 8.993703 19.774035 27.330614 -10.975563 -25.115671 7.0030117 -3.0947537 -16.719082 4.6146803 -0.7289422 1.0015163 18.226791 -12.34524 5.04796 7.249219 18.06529 -2.6777291 7.9605207 -10.449773 -5.6684084 19.718145 16.13706 -11.0083475 -10.97476 0.45280567 0.96824795 -13.361617 -1.3173045 14.667341 5.7505817 -9.828524 1.2645805 0.86523217 4.2340336 0.74030375 22.036785 7.231233 -6.7469215 3.4623528 2.8005705 12.640856 1.801765 5.291436 9.073593 -0.6464278 2.0308008 7.4207463 8.070554 -3.009903 -4.962937 5.2267103 -7.7740726 4.797228 0.033894613 -11.929592 7.0090046 1.2386298 -17.124708 8.218081 -4.2767735 5.8967943 -2.7692516 12.944513 -3.7780836 -0.05650255 17.498096 -12.231362 7.742308 -21.68046 12.104336 -6.653093 4.8144355 -1.2409242 5.7130938 2.4836655 3.7404463 -7.6801243 -11.023815 6.805487 2.8070838 5.7341685 -9.917799 -8.693381 -14.738522 -3.2808273 7.8364325 0.988236 -6.018773 -5.1957617 7.3430214 -0.10395322 -0.007251762 -7.555599 15.74061 5.296382 -1.706006 0.9161 2.8731658 3.4517138 -6.4451103 9.695456 -9.583491 -5.2319627 -4.9991264 -3.5527785 -18.42454 -9.022686 0.70500493 -0.14212707 13.643269 6.9672494 6.9391303 8.298235 -3.9389656 -8.955728 -6.23138 6.1010923 7.8868284 -1.0647069 11.768816 -1.2484647 3.9753506 8.399537 -0.94027233 -20.549433 19.072882 -10.439544 -3.7543998 11.000184 -1.6919897 -2.6068683 -2.6943 18.759571 14.713442 14.883631 7.0541954 9.316059 4.7138367 -1.627181 -10.858137 4.923611 7.626249 3.9457614 3.1989267	Lycopaoctaene is an acyclic carotene that is lycopene in which the double bonds at positions C-7, C-11, C-15, C-7', C-11' and C-15' have been reduced to single bonds.
134369	-3.0988855 3.1408525 -1.2123958 -2.893109 0.073460415 -8.217644 -5.0611143 1.1776576 -1.6059139 1.6112388 6.920096 -7.825261 1.3561649 10.279361 5.8242526 -1.2785506 4.6408105 1.4911176 -11.140928 3.7408478 -1.7833278 -6.779035 0.21866508 -4.866704 0.8540694 -0.6821026 -1.4677652 7.8331656 -2.298735 -3.0455523 0.13005443 -3.1457524 3.8183126 3.8727112 0.13293421 3.7528515 0.27535728 3.0830927 -0.101319976 -2.0977714 -2.002049 2.211564 2.2093854 -7.235847 0.94103193 -4.145702 6.2670107 -3.1333401 1.0068845 5.071712 5.531841 -1.0325656 2.8531134 3.4826245 -2.2085507 3.338435 -6.720823 -3.5722237 -2.8864717 -1.1274924 -2.4979112 -1.8035077 -3.1855984 3.4192212 -0.32358187 -2.2129152 1.7125437 1.4829243 -1.7915511 4.1431327 1.4250968 -0.08059893 -0.3870628 2.0471594 -1.0504445 -3.3764172 -5.346761 10.077847 6.6603036 7.2743607 1.4696765 -4.215351 0.25670505 0.7500126 0.2654907 -2.3138993 0.52685547 -3.6623466 9.733206 -3.5169065 -0.49910218 -4.910337 -0.92514056 -0.969108 1.3068805 2.3226812 1.1564469 1.6983279 -6.0299206 -0.06541975 -0.47478244 -6.986959 -7.9144483 -2.6103911 5.856305 2.7043164 0.45488477 -5.8612766 1.6570204 1.2065408 -4.143453 -2.7982872 -2.7271738 -1.765185 8.267731 -3.0154908 3.2023635 -2.1212606 1.5237519 6.201721 2.5047266 0.10210768 -5.562111 -1.0575746 7.9042974 -7.8102674 4.37945 6.025911 -2.4306736 2.1026752 2.8313932 0.8184077 -7.93849 -0.15962231 9.901489 5.799698 -0.70334584 -2.1643436 4.2453713 6.242494 -2.8821669 -1.0106803 -2.1097877 3.3383772 9.0745125 -7.1126337 -2.7939093 0.3503405 -6.3733754 0.9460637 7.804172 -3.1296227 -13.498028 2.8954709 -3.2704055 3.1711862 5.6068635 0.44077015 0.07243186 -7.1254525 -2.3529656 0.14122888 -1.5449532 -3.5145838 7.161947 -2.7685175 11.46437 4.2965035 -3.664176 -5.5626054 0.11712469 2.7712252 6.1317058 -2.8807104 1.7709234 -2.5899386 4.492208 0.58072233 -5.148994 2.7470396 3.8427625 -1.4062653 -8.831261 -3.2850828 4.2762914 -1.3194278 -7.1555853 3.7845125 -0.5182317 1.8209884 4.9015555 -1.3305496 0.092776015 -0.73701227 -4.743197 -0.835622 5.640874 -2.2896118 -0.61885405 -0.979243 1.2379116 -8.023794 1.8473953 3.5377393 0.673057 -0.5906317 0.087266296 -2.2790356 5.4044456 3.0281382 -0.6961392 5.956803 0.6603665 -2.9340012 4.4729385 0.52775174 -1.7598821 4.239398 -0.2691543 -1.9089202 3.2115352 -8.331582 -5.3730273 -1.4447374 -6.130406 -1.9464339 5.708286 -2.689412 0.71624166 -3.6613116 3.6216578 8.272315 2.7274263 -2.6664531 -2.9890852 0.40610895 -2.5186388 1.0009407 -0.39218688 -3.785742 0.09147626 -4.180151 -4.879995 0.5198122 0.6324727 -3.741694 1.8903756 -0.47321016 -3.49265 0.32423377 1.9689692 6.240001 2.2754784 1.3421466 -3.7396858 -0.8583431 2.5061336 -3.895464 0.67814577 -5.844203 -1.4527504 -5.928895 -5.5095396 3.9682465 -6.1322227 -1.1267312 -0.40836602 1.030337 0.2622138 3.058756 3.006676 -3.4836965 -0.6910768 10.1146965 9.422571 -2.3647738 3.7559376 6.9060063 1.2064095 -1.2966883 -9.594872 -7.3695197 -5.9177427 7.3915977 5.655886 -4.3528314 2.5966911 0.45744333 7.82392 1.4016484 1.6602192 0.8603329 8.63565 -1.6173662 1.2553431 -5.2133155 3.200782 -2.50028 3.2085767 5.9467854	Marsupsin is a member of the class of 1-benzofurans that is 1-benzofuran-3(2H)-one, substituted by hydroxy groups at positions 2 and 6, a 4-hydroxybenzyl group at position 2 and a methoxy group at position 4. Isolated from the heartwood of Pterocarpus marsupium, it exhibits antihyperglycemic and antihyperlipidemic activities. It has a role as a metabolite, a hypoglycemic agent and an antilipemic drug. It is a polyphenol, an aromatic ether and a member of 1-benzofurans.
11057771	0.9365049 4.613689 -1.6956565 -3.9821427 1.4671454 -1.309045 -6.108929 3.953363 -3.6812298 2.3574166 6.1544137 -8.007174 -0.31030002 7.5204363 1.1809493 -4.1628184 2.9843752 1.9825928 -9.336406 3.0684268 -4.552228 -2.452182 -1.5045536 -5.924503 -0.58721775 -0.10447669 -0.67170537 5.4135227 -3.2918642 -4.4211855 0.6694416 -1.0053163 0.9337181 3.9852872 1.6426079 3.4939318 1.1586581 4.0721736 -0.44525805 0.033790946 -1.6537994 -0.3545246 -0.35905737 -3.1826553 -1.635341 1.241257 5.9916553 -2.9061692 1.0456997 2.4531434 5.526518 1.218342 2.525351 4.737033 -2.2759027 -1.5224549 -0.21579397 -4.6341205 -3.6649988 -2.1467457 -0.5972169 -2.6765041 0.004819639 3.8915596 0.037822902 1.1352242 0.008527249 -1.7682343 -0.6531263 3.8123276 1.2317597 -2.4080608 -3.7114666 -0.15298197 -3.0041707 -0.37253845 -1.5442011 6.038593 5.90113 4.572929 -1.1053135 -2.618491 1.0586305 2.2064066 -1.1269221 -0.22589113 1.9214798 1.3152374 8.314068 -3.3570583 -1.7969974 -1.9470389 -0.034922868 -0.65907687 0.26601022 3.2950418 1.1635278 -0.4711501 -0.49237216 3.6001596 -0.34745246 -2.016522 -5.150633 -0.6877633 -0.4748187 1.4780523 2.3932745 -1.0826609 -0.8674307 4.709723 -3.2823343 -1.3071873 -5.306429 -1.6202288 5.418548 -2.303341 1.8391207 3.0097027 2.9054093 5.7232995 4.4375505 -1.4397485 -6.306452 -0.43868932 5.044146 -5.6029344 6.9448657 5.3833156 0.38467675 3.20798 7.320177 -1.2294809 -8.22979 3.8503425 8.484223 3.2094998 0.44631398 -1.6726967 4.738455 4.983453 -3.4709978 -0.9965923 -1.9070024 3.5016255 7.620462 -6.098399 -2.5066555 4.765262 -4.6466036 1.3236917 5.2022743 -1.0933512 -8.840223 1.481279 -2.719192 -0.7335388 4.58861 3.111473 2.5767016 -4.3948107 -2.594197 -0.55161923 -7.227417 -3.4177525 6.511605 -5.246767 7.8810163 4.038776 -2.7298265 0.4542694 2.1994712 1.412528 5.429071 -1.916805 1.0984422 -1.1993579 4.9827685 1.0817518 -4.5863338 -1.5924847 4.100534 0.22041371 -2.5756524 -0.71542203 4.195647 -0.44797382 -2.943083 4.9680557 -0.31242993 0.61372536 4.9302354 1.1309469 -1.6012425 -0.31809664 -2.6868691 -1.9707941 -1.192524 -0.5248689 -0.19110349 0.016969875 1.3152169 -6.63567 -0.097930714 2.1750536 -0.9371575 1.6278111 -0.83127284 -1.7669141 3.7605116 2.1871297 -2.4960508 4.4729247 4.34491 3.491952 3.924069 2.146514 -2.0715892 2.4904523 -2.0127075 -1.2072415 1.2876791 -5.7994046 -6.057492 -1.1330899 -8.894447 0.10006149 4.1830115 -3.8502803 1.0585891 -2.9773602 0.41984007 5.543608 0.67829937 -3.7198617 -0.95672584 0.7379676 1.9734473 0.86135644 0.70589346 0.047086343 2.1329148 -5.7831745 -1.7449715 -1.4323679 2.7192876 -0.36891386 5.155051 1.0949819 -3.7374246 2.88874 3.0739896 3.247035 5.7803264 0.16590096 -4.411547 -1.4789182 3.0352507 -4.742156 0.87626386 -6.227982 1.1597133 -3.044815 -4.509204 1.6317825 -1.1083087 1.714416 -1.541429 -0.39473173 2.6940823 2.6037967 3.142688 -2.7116878 1.4026877 4.559316 8.890958 -1.4496233 1.4069766 0.54368186 1.4141592 -1.0784649 -4.7421317 -4.7024317 -4.2759657 3.2542937 5.2290516 -0.33031225 3.4870758 -1.4102154 3.116449 0.36692312 2.3446448 1.2337027 7.297235 -4.1426177 3.2675567 -4.911797 0.32482132 2.354694 0.9202817 2.8346877	Proquinazid is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 3 and 6 by propoxy, propyl and iodo groups respectively. A fungicide with the potential to control powdery mildew in a range of crops including cereals and grapes. It has a role as an antifungal agrochemical. It is a member of quinazolines, an organoiodine compound and an aromatic ether.
27902	1.7313222 3.5342438 2.5395863 -7.633332 3.1615374 -3.2917378 -2.1402452 6.140894 -5.645068 4.0938168 4.9070473 -7.8216686 1.1191802 -4.53594 -1.5724357 -4.974689 -1.5060278 4.2112417 -8.162349 -0.19020145 -6.1393175 -4.8465533 -0.72387767 -13.570718 -1.663943 8.38676 2.0565686 6.953694 -5.862516 -6.0798597 0.6970537 -5.2591386 -0.6380383 6.1128445 5.6512227 5.724168 -4.954619 14.299541 -2.2058353 8.0338545 -3.336238 -9.009235 -0.10954076 -1.5292628 -9.6725235 0.18756005 -2.3482165 3.3123832 -0.7179613 7.025085 5.878906 3.6826475 5.4548717 5.193449 4.218411 -6.929874 2.744321 -1.1364413 1.2286613 -3.3642216 -1.9436761 -8.90444 2.3417618 10.489709 5.8422456 -0.14120035 -0.658346 -1.399548 2.0327163 -1.6241484 -0.66082394 -1.841131 -4.3688145 5.776698 -1.99351 -0.50930023 -0.29609126 4.9460254 0.88756037 0.6015172 -6.8529963 -3.0699656 -0.60907966 6.2223477 2.7758863 0.0026435256 2.6668622 2.9225 11.204121 -5.3745046 2.213141 6.9373765 5.076981 0.14583518 1.2198783 -1.5084028 1.5886438 -0.38522404 4.4809875 7.4780064 4.630108 5.3359904 -4.798825 0.03758611 -7.568209 5.022526 1.9176048 1.9365414 3.3762631 9.253392 -5.6103153 5.326813 -7.3182964 -1.6601658 1.9312644 -1.6446879 -1.0262603 3.8413184 3.9339275 9.592685 10.584489 3.5190947 -7.331087 -0.6748152 3.094158 -12.630031 6.600659 8.798614 1.4967507 6.605431 11.150994 -6.7107673 -3.8900115 4.7890196 6.224914 -2.2368534 3.964553 2.405161 13.759211 -0.11384943 -6.44081 1.3697948 0.87570465 5.5196085 10.163109 -13.975717 -5.3564157 10.573746 -8.095692 2.337754 4.0412855 -0.5034548 -4.9300346 3.4432902 -5.9582534 3.2211668 7.0455704 9.650049 14.130515 -1.2547153 -10.05412 1.1092201 -6.3980494 -7.232495 8.057264 0.5216165 5.8899474 8.953089 -5.368158 6.66272 3.3891609 7.808584 -1.1844157 0.9103807 -2.3330436 -1.1474227 12.662169 5.717515 -12.790488 -13.112826 1.8955044 0.6945459 -4.6112986 2.373055 7.1497293 4.697957 -1.3649131 0.66122293 4.2319293 8.094249 2.8281028 11.947618 -3.3350039 0.43198222 -1.4772307 1.6746907 0.9116423 6.889645 4.9834895 1.1986277 -6.8004527 -2.1653917 3.9355197 5.1306973 0.37130022 -7.858656 0.9330927 1.0363444 -0.1979782 1.5071572 -3.7361393 -0.48329747 5.2291346 -8.963166 0.87429553 -0.7580833 -8.396015 -1.4999542 7.4368057 -3.339829 -2.813259 6.4533596 -5.452005 5.0194554 -16.305614 1.9802431 -4.2799864 1.5571449 -5.804929 5.9560814 -1.1565471 1.28633 -6.6152964 -4.799718 0.3753393 1.1317933 10.221168 0.93253076 -3.1106157 2.0726354 -0.004183218 -2.8637 3.2354805 -2.2583585 3.6732676 2.9159815 3.4774096 -3.1531608 -4.0599174 6.9677873 7.115517 -1.1124233 -0.7492775 1.8018883 0.5503261 -3.5307198 6.41542 -7.207241 -6.604284 -5.1020784 1.2154118 -6.7376523 -1.3567384 -3.853538 5.576847 -0.34728578 1.8622153 -5.259114 8.326739 -3.2433677 -5.242688 -3.1760392 2.6113179 2.833246 1.6817492 8.84829 -4.321527 -4.291559 6.300639 -3.9469554 -5.501659 -1.0409968 -2.5272372 -2.7948146 9.116846 2.9362724 1.5723684 0.062767774 6.563712 4.7877293 8.93607 1.8032361 5.4454784 0.9042287 3.2917612 -8.206901 6.144904 0.1124762 5.0166383 5.468183	N-(octadecanoyl)ethanolamine is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of octadecanoic acid. It is a N-(long-chain-acyl)ethanolamine, a N-(saturated fatty acyl)ethanolamine and a N-acylethanolamine 18:0. It derives from an octadecanoic acid.
65028	1.8820591 5.164198 -1.2773733 -3.0467098 -1.2099824 -6.5358353 -5.1372013 0.33110613 -0.77425945 4.222805 4.0352116 -4.15698 -0.013384223 1.3525088 -0.56621414 -1.2359837 2.8105168 -2.1117685 -8.835338 5.2185903 -4.290013 -6.481535 -2.9528687 -4.1463175 -3.428144 -0.029215362 0.62505597 6.6644473 -1.9985104 -5.0500154 2.7668602 -4.3099203 -1.8511387 5.2321167 7.399739 1.0633394 -2.9030747 5.885654 0.6685108 2.1649706 -3.2789571 2.8833058 1.1732796 -2.2543712 -2.6531382 -3.6725829 -0.61017025 1.4601396 -1.6072943 7.924704 6.7007565 -1.8172634 3.5785851 3.2491806 5.162536 -1.2010777 -0.1799255 1.920053 -3.3419104 -1.758147 1.0895355 -5.6000657 1.4367013 8.05463 -1.5958095 2.37479 3.4256668 2.223549 1.2546787 1.0223067 -0.7556074 2.7314465 -8.158564 -0.3543204 -1.4378246 -1.7931976 -7.1401577 5.895702 3.1473324 4.356568 -7.0245595 -1.5205632 -1.8715174 5.431862 3.379395 -4.3099055 1.8690237 0.34326407 10.878937 -3.124 -0.14186348 2.1257944 -0.64896816 3.9407897 -2.278883 1.4715601 2.6378267 0.34441724 0.21207774 -0.8357021 4.6570177 -2.0554562 -5.796047 -1.0222057 0.6863462 -0.60999966 -0.5229512 -3.2163444 -2.6492918 5.85494 -3.2922502 -1.2806634 -4.8384833 0.5678091 5.261401 -2.1547573 0.82467884 4.976134 4.5647125 4.092825 4.1368537 -0.4931011 -4.341259 -1.4965768 5.680567 -8.690549 10.914523 6.2513757 -1.7134221 4.6811194 7.2295775 2.3012826 -8.818203 9.503753 9.091542 1.0216551 1.0722805 1.362671 9.640608 6.0670195 -2.260472 -1.2045913 -3.321493 2.2488651 7.7532024 -8.126552 -2.5206234 7.75984 -5.27794 2.231157 0.81118184 1.3983879 -6.4856815 2.9173386 0.50980633 0.34985042 7.6847725 5.5504336 8.619912 -3.488039 -10.105462 -0.8946933 -5.8192534 -2.9235806 2.2394786 -2.8528736 10.135725 5.8628726 -8.754782 0.77768344 3.4271233 6.79376 2.6667097 2.4806607 -1.7591757 -1.6417618 8.502216 8.692882 -3.7850063 -5.591132 -0.114623874 1.4540291 -5.0684447 -0.17241003 3.4897044 -0.7272521 -3.5462348 -0.39027655 3.007171 3.0156796 2.8501625 4.673481 1.3322079 0.5537835 0.36109525 0.2209316 3.8756778 1.5292007 1.9477104 2.2511601 -2.355112 -4.063181 2.611159 6.3396134 1.2256315 0.5064478 2.5889165 0.41085982 1.7156308 4.3985715 -1.0276303 -1.092337 1.2443961 -1.9511595 -0.26934522 5.1089244 -2.8124158 -3.0923204 3.4027636 -0.7618278 -0.21220674 1.3540694 -4.2563834 5.4203243 -8.297919 -1.3101342 -4.8548203 1.6737796 -2.2655668 3.0000865 1.8495293 2.5880258 -0.24537385 -3.8059702 2.155604 3.7443829 5.242392 -0.523383 -3.710166 -2.1976385 -0.646507 0.7078846 2.1574953 -1.1629316 0.896907 -1.4239825 1.1931583 -1.2418866 -3.0807698 -0.8564181 2.8057008 1.8569729 -0.7696885 0.3586138 1.1053247 0.72670674 2.5167363 -4.768387 1.0506071 0.56630486 -0.36342433 -1.3080239 -3.3384914 -4.472093 1.9302678 -1.0552279 1.2219685 2.350689 5.4796524 -1.1240858 0.728775 -2.6710248 1.9734316 1.6188056 4.4641657 1.1454742 -0.9477625 -2.1802683 3.9600105 1.239851 -3.6467974 -1.1741185 1.1837075 3.8136718 5.1552854 -2.6115813 0.21636571 -1.9143469 2.8942869 1.1456425 5.5714774 -2.1675453 8.041457 -3.320902 0.71617055 -10.094377 0.062722586 -1.0913811 -0.07156682 4.9016995	Oseltamivir is a cyclohexenecarboxylate ester that is the ethyl ester of oseltamivir acid. An antiviral prodrug (it is hydrolysed to the active free carboxylic acid in the liver), it is used to slow the spread of influenza. It has a role as a prodrug, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor, an antiviral drug, an environmental contaminant and a xenobiotic. It is a cyclohexenecarboxylate ester, an amino acid ester, a primary amino compound and a member of acetamides.
31477	1.3715807 4.868658 -2.3360105 -5.646904 -3.0611851 -2.1180737 -2.7547362 2.326797 -0.12984225 -0.4013906 7.2561226 -7.3640366 0.7362463 8.509055 2.5871127 -2.389621 2.780493 -2.6935635 -11.24964 3.3319342 -3.2571933 -4.8919134 -0.50505084 -4.9781084 -3.311659 -0.24598725 1.4647133 9.612358 -3.107306 -5.0756474 2.9059036 -1.9230119 0.07912376 6.7111225 3.625042 7.328359 -0.53243166 4.61537 -1.1072088 -0.40770632 -0.3793726 2.7273295 -1.9469607 -8.904544 -1.0588971 -1.9400282 5.2621527 -1.5815725 3.928641 7.4972486 5.847495 -1.1723803 2.5802937 4.6627693 3.0413022 -0.71827084 1.9407846 -1.6273886 -2.1392722 -2.527267 -0.4447305 -3.8805356 1.5695411 5.3552074 -2.2717466 -0.28573525 3.1629732 1.7106698 0.9048706 1.0949738 2.348004 3.3871884 -6.39771 -0.8247488 -3.2042716 -0.7434188 -6.231885 5.687758 7.490485 7.9907365 -2.6276345 -1.3782395 0.6031697 3.6471715 1.7145994 -3.5608435 0.56659484 -0.2993309 9.674731 -3.311919 -5.494864 -1.6852701 0.98458195 0.89717835 0.75293 5.145778 3.1466498 2.7317414 -0.7247207 2.0893464 2.183242 -7.541712 -4.9499164 -2.1879008 -0.56182986 0.07386022 -2.122442 -4.121846 1.227729 2.2124991 -3.0240054 -2.7799053 -6.635713 -1.3017817 3.6865132 -2.310412 1.3299245 3.077184 -0.06134453 4.966156 3.4404578 1.2889171 -2.4022093 -1.6896939 4.0296345 -9.720605 8.8529825 4.310959 -3.3066955 3.8211699 6.54502 -0.60227937 -8.828344 3.24996 6.4106255 0.65366006 -2.1385427 1.5041442 8.847506 6.2648134 -5.4705677 -4.0742946 -6.5929112 3.1457458 7.642262 -12.075596 -1.3928397 3.933 -5.241067 1.0781088 1.8785717 -0.8476717 -12.384655 3.6890898 -0.10505763 -0.2617878 4.2147694 4.3863473 4.340603 -6.7012186 -5.6598177 0.38837 -3.9537826 -6.036335 5.296834 -1.839452 5.5898676 8.026032 -3.1304114 0.48394746 0.27082157 4.7212954 3.7728086 -0.1549574 -1.4192238 -2.8555737 6.4974327 6.9606366 -5.1195354 -4.889221 3.0085027 0.8559877 -4.8707685 0.37825105 1.9228889 0.5845559 -4.6460915 4.7155833 1.3159992 4.106334 2.955973 4.3370347 0.13956763 -2.0341702 -0.20827906 -2.4233887 -0.26557955 -1.2379302 1.254306 -0.51319546 -1.3624401 -1.8809407 1.7911903 3.8307219 -2.1030319 -0.804731 -1.369185 -1.3599912 3.4170449 2.2003055 -1.4608948 2.409688 0.7091244 -0.14901902 0.5884488 1.8332137 -0.38317367 4.118888 2.9099138 -0.41472018 0.85883206 -2.0896044 -5.930815 1.10783 -8.958237 -0.832679 4.861366 0.11281729 -0.9362446 -0.3150295 3.2347815 9.101208 -1.6320517 -5.596057 2.2178435 0.02550356 2.1510272 0.075802356 -1.0137796 -1.0334578 1.7472013 0.92650187 1.3943977 -2.9887402 2.2665858 -0.160391 1.161521 0.8889127 -2.7540853 2.4083672 0.5759827 4.0203257 4.2866898 -0.41884434 -4.0410204 -1.9820752 2.9304094 -2.4437811 1.1471252 -2.444171 1.9695994 -2.648972 -2.0295277 1.4521701 -3.197489 4.0692916 0.09650728 -0.45643446 1.3652468 0.8045872 1.5912144 -3.147592 0.75450736 3.6741154 7.4119143 -3.1368942 2.2024126 2.005832 2.819252 -0.92913616 -7.4955783 -3.1931992 -4.686178 4.642778 6.8852873 -2.078291 1.421808 1.9403548 5.8970213 -0.50316226 4.16006 1.389316 7.5408278 -7.282275 -0.33247995 -8.59004 -2.0675972 2.2311435 -0.7386103 3.1712046	Metipranolol is 3-(Propan-2-ylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by a 4-acetoxy-2,3,5-trimethylphenoxy group. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and an antiglaucoma drug. It is a propanolamine, an acetate ester, an aromatic ether and a secondary amino compound.
24779051	7.601511 11.41792 5.3278913 -15.327581 7.9593916 -12.1445675 -6.1794763 13.412732 -11.146238 8.684407 16.377348 -17.781746 4.5249715 -3.0056078 -2.7830222 -11.063033 -3.3349977 13.96718 -24.691774 -0.6096512 -11.469236 -9.6260395 -0.14405331 -27.110712 -9.500982 17.805737 -0.6503309 22.499111 -14.274817 -14.879734 1.3371129 -12.263887 -3.9295776 12.387949 18.375793 14.347704 -10.703554 34.868896 -4.222691 15.363007 -6.7392745 -19.439974 -4.1491337 -7.9684258 -25.166315 1.337111 -2.1874173 5.661748 -1.7648795 11.022679 19.557852 6.418428 15.692549 10.30412 14.034067 -18.861525 2.7407415 -3.9029753 -1.6134713 -9.291273 -3.144404 -25.015932 3.493131 28.663666 13.0004 3.2210383 -0.22759208 -4.7428203 11.58232 -7.039143 -0.82603294 -2.2616186 -12.501843 15.086414 -3.6455166 3.5692928 -7.7757936 14.232697 4.3004003 6.325248 -14.76277 -3.305271 0.25513577 15.044286 3.6071355 -0.38110232 10.688804 9.126646 29.244581 -13.843369 3.5558243 14.3036995 16.112257 -4.3724723 -2.1469219 -1.2392615 8.596502 -1.3520631 14.834013 17.418297 13.727695 11.451835 -10.169389 -1.242779 -24.643793 10.705642 4.8642354 -2.2035532 10.720741 24.581774 -13.101882 10.739746 -22.041286 -3.7350774 6.417802 4.9354477 -5.4081106 8.210802 14.2829685 20.343641 29.600557 6.4067316 -16.703661 -0.47706023 10.412963 -41.997047 21.319504 28.974289 3.5526545 19.135357 26.47915 -17.660177 -10.542855 10.667377 17.544683 -3.382742 12.308695 7.152583 32.451187 1.5182403 -15.893152 3.5477946 0.4447123 10.440907 28.35261 -35.680336 -8.731073 28.361223 -21.129238 2.7260885 9.133389 0.5970842 -20.220797 5.306071 -13.006356 11.117495 12.515364 26.617346 37.04003 -2.872223 -23.441372 8.716177 -15.648368 -17.79636 20.18533 0.55227673 13.282831 24.262959 -12.478107 18.516155 14.47626 23.477945 -2.5070846 3.8487306 -5.593492 -2.2586122 36.423126 11.12132 -26.260075 -29.241333 3.1926367 4.9515224 -11.874425 -1.9461896 16.947607 10.696344 -7.3661203 3.2779334 10.895501 19.502996 8.235773 33.087776 -5.355666 -2.9541461 -1.2145153 2.0649493 3.1363828 16.39297 10.277174 4.769796 -18.413069 -3.0572577 8.275373 7.749347 7.5163784 -14.580439 2.13886 -0.2158265 2.5132632 4.065818 -12.059481 -2.8643136 10.597372 -21.029552 -2.040226 -1.1622975 -13.800829 -1.4844325 24.538977 -7.536353 -8.519116 14.776132 -13.69024 9.728731 -41.762127 2.4856842 -13.266576 -0.19355059 -12.397287 15.672745 4.495853 7.835215 -12.628537 -13.609345 4.435636 2.029116 28.752405 -1.1269182 -12.480016 0.85818136 -2.1554518 -5.2332773 8.710742 -8.288583 8.500893 7.6190276 4.7997427 -4.2461786 -7.201017 18.289108 12.061044 0.37462527 -0.7323899 2.7028143 3.8470528 -5.581256 13.617713 -18.322681 -15.662263 -11.203227 6.4922075 -13.546395 -1.2198222 -12.542453 18.13133 -0.89212394 1.5672114 -15.229539 17.50446 -8.241775 -13.3954735 -7.118338 7.075499 4.938575 4.951966 28.283415 -8.963447 -13.164925 16.981556 -10.429164 -9.064711 -4.076416 -10.495159 -4.9718246 19.806145 9.759557 6.697463 -5.642597 13.568983 11.298741 20.970253 7.704799 14.306253 -2.828595 12.522575 -16.764097 8.057759 3.2628827 9.936916 13.5075	1-eicosanoyl-2-[(13Z)-docosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (13Z)-docosenoyl respectively. It derives from an icosanoic acid and an erucic acid.
71306339	-0.6986985 24.907486 13.278035 -17.409899 0.24688476 -50.126503 -2.3638034 8.091204 12.046703 14.905312 13.551244 -22.781898 -16.65767 5.552887 6.695163 -11.337657 8.860849 -7.877213 -64.091774 23.71048 -23.481524 -40.870174 -24.327724 -33.193573 -22.034006 19.129559 10.478044 28.004211 -7.411666 -23.753002 8.433053 -17.653145 1.9488171 29.476738 46.014984 12.398677 -19.283329 44.52741 -1.821916 13.518948 -26.5602 -6.6442513 -1.744259 -1.9884212 -23.391827 -0.085857615 -6.850799 21.810349 -7.681849 53.13906 29.972467 0.8583181 31.076378 14.906055 37.81029 -9.600846 -2.1274455 22.461443 -6.700995 -11.737968 8.638533 -34.51415 6.729821 36.044266 -3.4904747 -0.6605245 12.302348 4.328637 4.599038 -19.213419 0.9419253 7.1928496 -31.570925 16.07665 -5.206758 -10.539622 -36.400482 31.75365 1.80705 9.694944 -33.36581 -19.634342 -8.975462 19.523405 17.320263 -8.94452 23.459324 12.379234 39.05631 -14.9213295 3.1513553 9.220594 7.4459095 6.4588385 -3.042323 -5.584844 19.576462 5.4298215 4.4651375 4.868268 31.097025 5.159235 -37.182854 -5.5589857 4.294257 14.614882 -3.880597 7.065922 8.537523 28.020752 -24.051023 18.161636 -8.104774 -6.865233 34.89284 -21.128078 -14.936217 19.278027 32.75349 32.816235 37.46567 14.202034 -35.55485 -7.808092 24.38633 -63.895893 44.755756 39.17682 -23.054245 27.65884 19.467566 0.32655716 -36.808662 41.765278 56.141426 1.3536028 15.756176 -3.0781517 59.3219 25.986502 -27.060392 0.0338773 8.969394 20.567194 63.767776 -46.26103 -23.651102 52.35102 -37.799633 5.2742543 19.222366 10.405186 -33.358517 13.82781 -5.79864 17.095552 47.448723 40.18843 65.19726 -11.167792 -55.058224 3.826428 -28.51027 -15.051351 24.513943 -4.3340783 67.07662 29.353207 -32.236362 13.844578 21.403214 38.70789 15.4931345 -5.657833 -12.854935 0.266582 56.073086 40.120117 -28.642147 -29.465677 -18.94585 6.184821 -30.539122 7.829482 15.997749 2.6244485 0.9432713 -13.494238 19.515095 15.590624 20.495726 33.888714 1.2679278 9.469269 1.9773254 18.77902 9.767946 14.599866 15.112287 6.166489 -9.218929 -2.4800391 18.01461 33.747303 15.513844 -15.958828 -0.50471455 -0.33928853 0.92848897 16.757143 0.22158304 -7.7766585 -6.208155 -22.507362 -7.688858 16.761284 -18.295856 -4.9891233 26.059309 -16.80304 -8.332845 10.840567 -11.355094 29.516575 -43.150867 -14.516861 -28.5861 10.497798 -5.7894993 26.910881 0.48779285 9.109552 -5.232534 -6.435009 1.2176377 0.4602356 39.350574 -0.0015808269 -39.05842 -14.728599 -4.418877 -7.369183 4.9965878 -11.678665 25.791595 9.760116 4.4127707 -17.911852 -14.361967 11.236661 20.647175 6.49577 -13.754867 17.21662 14.817615 8.936602 13.286907 -40.394615 -23.75463 -0.14155541 -9.437517 -24.31338 3.825474 -10.027977 14.083066 -8.839206 17.132435 1.884346 36.93412 -14.1369295 -5.3074822 -4.189872 1.5560247 7.4314966 34.575996 48.39464 -10.48586 -19.813803 25.814827 6.496035 -9.119265 -3.7204297 0.030647904 -0.69773376 37.921177 -10.460764 -11.360094 -6.873006 36.587696 15.718824 29.18364 -11.054694 50.000355 -7.572974 12.915972 -46.51649 1.2710255 -8.518429 26.507854 17.879007	Ganglioside GM1(1-) is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of GM1 ganglioside. It is a carbohydrate acid derivative anion and a ganglioside GM1/1b(1-). It is a conjugate base of a ganglioside GM1.
826075	-1.6824775 2.9778717 -1.8453871 -2.096881 -0.13309264 -5.632361 -7.3166494 -1.7554189 -1.5125257 2.2952416 8.951639 -9.297192 1.8262086 14.864586 6.7244606 2.3466508 5.733153 1.2315252 -8.832865 7.0750313 -2.8881166 -2.0575812 -0.3495573 -8.100763 0.24679767 0.89672536 -2.7418547 13.514156 -3.0034442 -0.642449 2.8448179 -2.2984574 3.3489385 5.035613 1.2300084 1.9341824 -0.4408258 3.064304 0.58425593 -3.7588124 -2.6872776 2.3258603 0.47687268 -6.5623827 3.475689 -8.70563 8.332273 -7.5672836 3.5272694 5.5199704 4.9792066 -3.8730016 4.072465 3.0752678 -0.14406098 2.484857 -5.464043 -0.72918594 -3.2605743 -1.5940714 -4.5301123 -2.881838 -5.168656 7.472701 2.6123276 -3.5779521 -0.084163524 -0.49905062 -0.010005072 3.9948905 1.3374189 0.091747686 -0.5358763 0.8955302 -0.4274673 -4.6023235 -9.22243 11.700656 9.475087 6.721897 1.2378658 -3.4868011 -1.221854 1.2187253 1.1837877 -2.5777826 -1.11427 -5.258002 15.733533 -4.922147 -2.1296186 -5.181795 -0.64393187 0.30967033 1.053917 2.740113 2.168094 1.2688116 -1.9217153 -0.048629448 1.7625192 -9.36871 -8.607498 -1.6804876 3.1927338 4.519176 -1.8701081 -9.443739 2.0875897 3.5784287 -5.042095 -1.1333705 -3.8193212 -1.41997 7.493434 -3.8475485 0.8092336 -0.10757845 2.520039 4.7345614 4.423828 1.1894488 -3.4213862 -1.315799 10.101678 -11.678255 8.180912 5.123607 -4.2539887 5.052326 2.241704 -0.3185585 -9.623725 1.3302627 9.048096 6.7464433 0.6014894 -0.5968079 4.370471 6.96699 -7.220055 -0.49307236 -1.6788338 2.2509234 7.3039613 -8.224072 -2.180567 1.0680212 -6.589007 3.7718632 5.161785 -4.127766 -12.72058 2.058599 -2.0064101 3.3345697 5.108264 0.8873284 2.5093875 -7.023601 -6.0673795 0.94845194 -4.83955 -3.2491648 5.7891493 -3.020603 9.604119 6.062537 -2.8915668 -3.3341513 1.9535081 2.5222557 5.8311477 0.36111563 1.4758744 -1.8487272 2.2050889 5.137683 -6.744643 3.033323 3.6130557 1.644031 -7.4242706 -5.320582 5.696077 -3.1816678 -5.5434723 3.7509363 -0.79223216 4.1146436 4.348038 -0.87837666 3.129796 -0.6613045 -5.7800536 -1.1352458 2.8827257 -2.2769532 1.0330313 0.5618366 4.4394274 -6.7691216 5.412851 4.3343573 1.1486478 0.119573705 -2.29996 -0.2363916 2.757247 4.9359813 -3.965063 3.493944 0.17535155 -2.31118 3.1312096 1.9898881 -1.3795521 2.6928906 -0.052227527 -2.052571 6.3144736 -8.751808 -5.9851108 -0.48445606 -6.72301 -4.9754534 7.4813776 -3.1215122 0.16176036 -4.092709 5.7714634 9.422644 2.6023617 -4.2304792 -1.1793469 3.734404 -1.808453 1.8698163 -1.5234008 -1.163485 -0.65257084 -6.520232 -3.5550869 0.22131012 -1.4101623 -1.4870915 4.8537283 0.8527766 -1.929605 0.56618714 -0.6704455 8.019071 4.989576 -0.89370847 -3.7337663 0.37251484 3.246441 -7.6546946 1.1791061 -4.969534 -2.8288922 -3.7804406 -5.3645887 2.2032754 -8.497631 -1.0635006 -3.186947 0.93015045 1.7134695 5.691843 1.8976302 -6.088792 1.5836039 11.869779 9.508288 -6.8797455 3.084508 4.6149187 0.480663 -2.9712913 -12.8976145 -7.6677456 -10.073788 5.612419 6.8441663 -5.4177184 5.1739902 -1.8077426 6.576178 -0.19618812 1.0096929 0.92001384 9.250021 -1.4638232 3.2626603 -6.793144 0.8689891 -3.2476866 1.7247592 6.60215	(R)-tembetarine is a tembetarine obtained by methylation of the tertiary amino function of (R)-reticuline. It derives from a (R)-reticuline. It is an enantiomer of a (S)-tembetarine.
56927860	5.6788435 18.79076 1.9262 -2.1329129 5.5782585 -25.941471 -6.0503607 11.531547 13.539888 9.428929 8.097326 -15.565627 -7.3638606 14.747074 5.814093 -5.8865304 5.909337 -4.3728657 -31.044281 13.09061 -13.348246 -14.795276 -20.815376 -6.086039 -14.030982 3.0685985 -2.8540971 12.097326 -1.0511966 -12.954447 2.2595096 1.5618004 4.511675 8.929206 21.263847 -0.8254537 0.32235134 12.414926 3.57395 -2.9899383 -15.835849 5.7137713 -1.2852703 -3.9860852 -10.592995 0.3545565 4.500526 1.1945618 -2.627213 9.865868 16.026758 -6.161712 9.7157 5.7035947 15.320554 -3.8409379 -4.1560597 -1.8069062 -10.498474 -7.248083 5.114104 -8.345433 3.8125548 6.706515 -7.3621674 1.5600095 4.457442 4.608238 1.6499418 -1.0897297 1.8424088 4.497803 -14.221203 3.652248 -0.15667406 -1.4133036 -16.219427 12.936525 3.3851008 7.2257175 -6.177864 -10.834493 -2.2386923 6.5280075 0.7763746 -1.7785616 14.895584 4.407409 11.42271 -10.151524 -3.3449883 -3.257184 2.2182972 -0.49222898 -7.528679 -1.4603724 10.836608 -1.8635119 1.0663807 -2.890132 8.271725 1.4398005 -17.022217 1.1325214 7.6369395 -1.3805354 5.7918434 -3.1561215 2.5469787 13.239237 -10.372443 1.2529002 -0.9771284 -3.1409278 21.939203 -5.331403 -0.7422636 0.19920881 17.815363 10.309059 15.177455 -2.3178914 -24.100138 -0.29066676 10.652975 -20.748219 26.783895 12.348682 -5.4335027 15.301963 6.0391765 5.024224 -17.130016 17.494736 29.035583 4.8095474 11.19736 -0.699235 19.750914 17.658146 0.6015281 -4.0772567 4.9625144 9.3255825 23.74163 -9.395488 -6.4267178 25.377003 -19.527058 2.719882 15.307332 2.6103346 -22.103014 -1.1688676 -2.2735424 5.5265727 21.108603 15.710825 17.98202 -8.121586 -13.156616 -0.37824437 -19.134836 -5.454923 5.0004683 -13.699826 33.465557 8.0350895 -11.400162 -3.5412822 6.187084 5.281591 14.749976 -7.7276363 0.7046637 -2.6742983 11.954254 5.986397 6.6218786 3.6481564 -5.8734326 1.7467768 -6.657621 -7.3542075 9.227361 -5.338422 1.181893 -7.1294875 0.4183181 -5.4787025 16.259249 5.8936057 2.0588114 1.2096202 -7.621161 6.4038577 0.2658303 -5.795944 -2.6693864 0.11020589 -1.9070218 -8.671586 8.508038 16.393284 8.071692 5.1939306 1.9586483 -5.9395275 8.965037 13.894839 3.4191985 2.0542228 -5.026224 5.92653 -3.7790446 11.71456 2.2368133 5.733216 7.15062 -4.7692266 -1.2359881 -16.764965 -6.4222894 5.1506734 -8.170403 -12.811881 -6.852838 -7.4494576 4.628793 -4.0025578 -1.007543 7.1397724 1.8833724 -0.28825474 -2.2602258 2.4799886 15.6914 -2.4550612 -4.507948 -6.8327446 0.23699555 -8.55685 -7.4919577 -1.4770181 8.445954 -1.7633767 3.2036788 -4.9093175 -0.84713715 -5.514596 8.527863 7.4243355 2.9580886 3.0549116 3.9672904 15.684697 -0.8796639 -20.928764 -6.7445436 -3.0833304 -7.193091 -5.360311 -0.083413005 1.2625191 1.6739752 -5.9055367 3.193198 5.4024906 4.4415545 0.39546782 -0.1169175 6.5283275 8.669552 -2.055284 20.937157 7.444785 4.081066 -11.378576 0.22329107 5.01114 4.52612 -10.631427 -3.9867787 -1.6031038 7.6040626 -15.031807 -3.9667103 -10.135571 6.79222 -4.307303 6.9431434 -3.1380908 15.859032 -5.415968 5.316511 -14.219333 -4.155623 1.7778208 2.9366436 8.351433	(R)-NADHX(2-) is a doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADHX; major species at pH 7.3. It derives from a NADH(2-). It is a conjugate base of a (R)-NADHX.
86290154	-5.184291 2.8272107 -0.5404707 -1.7264547 -2.029168 -8.56156 -9.313989 -1.2005067 -0.08878027 1.7272182 11.090951 -11.199553 -0.05082871 16.282219 8.248607 -1.7372042 5.672279 0.6184113 -14.333822 7.9716415 -2.3182342 -4.5419383 2.2514706 -6.219243 -1.9413663 -0.42766735 -3.3364758 10.911291 -2.0699365 -3.2311196 2.8868449 -0.7772787 5.6390986 5.0587068 1.3258638 5.430794 -1.3533927 3.599888 1.5043237 -2.527356 0.50884414 3.8595376 -3.3119752 -10.3220215 7.4305997 -8.196433 8.524571 -8.149167 3.2770505 5.149572 7.541455 -4.344296 4.9152703 5.9184628 -0.1024843 2.3474662 -5.325166 -5.7352996 -5.4247355 -1.858014 -4.8098955 -2.4706502 -6.2577915 4.2732263 -0.03676986 -3.9458666 2.8215053 1.8528131 0.29882848 5.121496 2.4135852 -1.6156831 -0.42449868 1.7347308 -2.9433658 -3.7058706 -9.918983 13.879566 10.103572 10.943042 -0.64080745 -6.7174377 -0.7051025 0.40464923 3.118737 -0.89920336 -4.0466456 -4.5811334 13.174591 -4.2879276 -4.54441 -5.5142097 0.9202446 -1.2961892 4.499349 2.3854809 3.501142 0.47305986 -0.84637535 -0.017821714 -2.0499897 -10.553843 -7.5150747 -3.9335566 3.9979784 3.4845047 1.7967002 -10.580654 3.7525585 1.3373665 -4.176172 -1.7997333 -5.984046 -0.78110796 9.588223 -2.9406285 1.2389578 -0.67109597 2.7227166 5.670375 7.7066026 -0.75412965 -3.637094 -0.5421667 9.375449 -10.886675 8.1112795 5.5206447 -6.2275834 2.8438578 3.6386132 1.1398035 -9.758216 2.574398 12.247602 7.0355086 -0.7538325 -3.652047 3.232744 10.366908 -6.3593745 -2.552266 -5.5523777 3.7721796 10.115257 -9.257309 -2.1469555 -0.0020598173 -5.255112 2.320924 9.1105585 -2.393801 -16.15607 3.965824 -2.249524 4.4301043 7.6514425 -0.3964917 2.4095457 -9.359899 -6.2228947 0.22990395 -3.092555 -2.4203026 13.258139 -4.910902 9.811563 7.499303 -4.4889803 -3.329755 3.132928 2.2580774 6.077361 -3.0251808 3.6105988 -2.5270832 5.065414 4.8420367 -4.6479306 1.528274 4.8331537 -1.1102235 -8.012757 -5.1133933 3.962321 -3.6717033 -7.564549 5.8856373 0.8252986 1.5213704 1.5310798 -3.6502075 2.6599371 0.62302744 -5.7769876 -1.9722509 4.092464 -5.441704 -0.7454944 -1.3558586 2.9643362 -5.76522 3.1243138 4.726943 0.17195784 1.4420003 -2.977201 -1.0105631 4.87921 3.370081 -3.7219772 6.558061 0.7299703 -1.4514488 6.022256 0.8156068 -0.10487252 7.150871 -0.40764308 -1.8270626 5.045838 -9.581825 -6.6386266 -1.4078515 -6.3549414 -2.1962574 11.134387 -3.8227432 1.9446293 -6.4850364 3.1338062 11.880199 1.9852805 -4.697308 -2.7346282 0.18407318 -3.5189972 1.413604 0.94602674 -1.8493904 0.8304323 -6.5399656 -5.091761 -0.59174424 1.6062844 -2.426766 5.382962 0.17362633 -3.6831079 0.6776954 -0.5089834 4.613864 8.236286 -0.9599367 -4.655987 -1.5672281 0.8016103 -5.485013 2.5643137 -7.7053237 -1.754714 -7.2921185 -5.144691 7.375068 -6.849103 0.4204533 -4.6818857 1.5964905 -1.5494214 5.658826 3.1697555 -5.124845 2.1232188 10.267717 12.73519 -3.49971 5.7849216 5.723164 3.8311477 -1.275575 -11.94808 -7.460234 -9.329356 9.274928 8.0198 -5.290677 5.7195807 -0.06611368 7.931546 0.11309022 0.7814385 2.8184721 9.7569275 -4.9919395 4.4942293 -4.602895 -0.6845727 -1.1716237 2.2471344 9.034524	Dalnigrein(1-) is a flavonoid oxoanion that is the conjugate base of dalnigrein, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a dalnigrein.
44176403	-4.4232273 16.495886 -4.8419294 -7.0141597 4.102553 -11.112182 -20.348219 7.4110875 -9.110329 8.833704 9.107062 -9.490934 1.1211114 15.751423 9.362034 -5.975753 0.9608522 2.2774801 -15.407865 7.029012 -11.586549 2.073144 -2.3530085 -9.679622 -3.960268 -2.8852074 -7.675576 9.135999 -1.5708053 -9.300204 -2.4843671 2.8908978 5.911249 2.0399792 -0.85953194 6.4525156 10.82014 3.2534597 1.6564646 -1.7125874 -5.6828 5.4228573 3.3330739 -3.8584983 -9.243879 -9.445385 15.460257 -10.146887 -1.7145077 3.1393874 13.755736 0.4947635 9.30892 6.969991 -4.102376 -2.5345252 -3.7835066 -10.208983 -12.75114 2.283515 1.0445098 -1.7920746 -0.028607469 3.138319 -4.714771 2.5077105 -6.454981 -0.68232507 -5.863057 8.17832 -3.499563 7.9163218 -8.09289 -0.23758034 -3.6779819 3.2391796 -8.842806 9.869907 7.3538485 12.602019 7.984216 -3.6576567 9.072519 0.69158393 -10.301731 0.034717485 6.0734663 -9.017888 10.293316 -4.687486 -8.180123 -18.9759 1.1090126 0.006301731 0.9854189 1.1585277 -6.045864 2.5867255 -10.959334 -1.776411 -9.891019 -8.1666565 -8.217507 -8.817913 7.2720656 1.4732429 1.9459441 -7.112272 3.1980727 1.3655249 -3.52304 -10.7357235 -11.733556 -8.914066 11.726655 -9.024868 9.00483 4.817174 4.614769 8.949404 5.510607 -5.631196 -13.349366 -0.50949913 20.157362 -12.135093 14.246652 7.401699 3.8512385 -0.006557137 10.519617 0.05872654 -12.350907 0.7768086 13.862207 6.793378 -5.6222973 -15.275827 -0.9422822 9.016595 -3.5962517 0.6579126 -1.2003964 11.521485 16.196997 -12.794677 -2.556736 0.15829265 -18.15196 4.111757 22.645319 -12.950223 -26.752064 4.306483 -2.7755888 -5.000495 2.086753 -0.60885376 4.4989038 -18.408329 2.6128974 -1.5132593 -11.784259 -2.4826434 7.83959 -4.1777463 21.307253 2.8412294 1.9749706 -6.2379665 -3.169706 -12.80535 15.260181 -2.5652251 9.821249 -11.011095 3.4034753 -5.388131 -8.331717 -0.127507 15.690696 -0.8062848 -5.1800575 -5.1952815 12.458606 0.03780766 -15.185672 6.5645056 -7.6249504 -2.4893212 22.79199 -6.942542 -5.39944 -8.889069 -9.463986 -6.796456 1.8382998 -3.6097064 -1.2784477 -3.5342836 7.051772 -19.615847 4.0640516 8.562261 -0.022350943 7.322861 -0.44060677 -5.0811114 17.941715 7.091786 0.972815 18.097557 8.910269 11.839495 10.542949 8.049089 -4.289495 5.528607 -5.071736 -6.6222267 6.4029913 -28.76845 -10.455406 -9.509656 -13.580911 3.8013313 16.709946 -9.99511 6.0113997 -7.92936 -3.776452 16.438662 9.494069 -7.344768 -1.9159126 2.9078162 -4.3090396 0.26602328 6.914582 -0.8541858 -0.13921806 -14.056615 -10.910833 0.4170254 0.3213417 -5.3394866 9.52709 -0.45520577 -10.35158 0.7415694 5.5214586 10.460256 10.283521 -6.1660423 -6.917595 4.2169704 9.112656 -9.72807 -2.4574535 -13.579546 -4.4496503 -2.7530057 -14.843998 10.468331 -13.123835 -2.31561 -10.319452 2.7910597 -0.35234013 11.973239 2.281102 -0.5747987 9.973572 15.399054 22.161741 -11.264097 9.383399 8.737309 -4.0411787 -1.8493259 -9.571569 -14.993362 -5.969168 12.584133 5.7160068 -4.574765 10.211462 -5.651033 4.9013076 -7.999973 4.57196 6.536998 7.193233 -7.5300283 5.849233 -5.0872264 2.2916837 5.8050656 -1.7419705 4.910059	Tris(2,2'-bipyridine)ruthenium(II) is a ruthenium coordination entity consisting of ruthenium(II) bound to three 2,2'-bipyridine units. It has a role as a fluorochrome. It contains a 2,2'-bipyridine.
6919012	6.274213 8.522811 -4.243545 -2.424688 -0.84766096 -3.1619685 -8.584008 -0.048074834 -4.726892 2.1412046 4.1574636 -2.9707422 1.9992542 10.366821 2.9723208 0.269523 5.9052677 3.526101 -1.270447 5.243179 -3.9716227 0.8074984 -4.189544 -5.079169 -0.15920061 -0.47834426 -2.8068237 9.46921 -1.7792479 -1.8300729 0.12170316 1.2070993 2.1725683 2.3503752 2.7178714 0.7562642 2.2938209 1.4198457 -1.644669 -2.2952383 -3.8622007 -0.27542907 6.5881433 -2.988037 1.7053884 -3.8092217 7.9917855 -7.0432277 -1.4248543 -1.003691 4.437964 -1.6409712 3.0353444 1.375966 -3.3930135 2.468418 -2.3455706 -2.2132077 -3.524157 0.8048719 -1.1712747 -1.5498228 -3.8711207 3.7002056 0.023405518 2.3493288 -2.734018 0.10839465 -2.927895 2.6573071 -0.12814362 3.4090593 -0.34574255 -3.7678366 2.3892167 -3.795989 -4.623859 9.360415 10.001202 7.455505 1.6211472 -2.421344 0.078339875 4.553537 -0.8099474 -4.0616527 1.8734307 -5.566308 14.196415 -4.639195 0.34794432 -6.777659 -4.6717763 0.590552 -2.0120924 4.4068503 -3.0641878 -0.49807033 -4.8123536 0.47752923 -0.44852212 -10.574686 -6.903783 -2.8446012 5.1982336 2.2220113 -3.415922 -5.7893343 -1.080405 3.333555 -2.5939186 -2.9546804 -1.5382113 -0.8238543 7.235184 -4.200583 0.7793658 -0.2735071 2.5439663 6.848647 2.0001 -0.4640854 -3.1603014 0.9141381 10.171058 -8.751935 7.233161 3.7736933 1.4315405 5.215208 4.176185 0.9668859 -9.791359 0.47813314 7.7307644 3.89118 0.540815 -1.6161472 -0.14491975 6.1936707 -5.657117 1.7156978 0.6559215 3.7790248 2.072094 -3.4423096 -3.3540752 2.044998 -4.843777 2.905876 3.384181 -5.8864636 -9.131642 1.459108 -1.0208589 -3.667026 2.4544368 0.12245619 -0.06092071 -6.306422 0.6857847 0.7042638 -7.9981494 -2.725804 -0.9360568 -3.2290022 5.9963427 2.3623583 1.0577606 -2.6470227 -3.423814 -1.0850078 4.213438 0.4664824 0.29833782 -2.7116506 -1.5265017 1.9710882 -4.9435153 3.1134152 5.6649866 2.0616202 -5.382891 -4.6246004 4.4984865 -1.0574305 -5.973202 4.798628 -3.5094383 1.0168475 8.144898 0.10637526 3.2163222 -2.8808231 -6.3041425 -4.0227957 4.9293847 -1.8138298 -0.61404854 1.0766745 6.6298075 -8.699457 4.670087 2.1836634 3.7954783 4.6419253 0.4444607 -2.1209052 2.7677479 3.9412262 -1.0451267 5.8144927 2.1411812 1.5510699 5.78744 1.3018937 0.3689411 -1.5372136 -2.7196484 -1.0492833 7.2001314 -8.533699 -3.5186234 -4.5740447 -4.3119364 -2.6181955 6.2825575 -4.401931 2.971046 -3.3733625 3.4862297 3.5873208 7.050699 -2.292966 1.2638273 1.8360484 -3.2908325 2.2614155 1.8193717 -1.8749359 -1.5565829 -9.881712 -6.1412086 2.0902007 -5.609194 -2.85864 5.2678924 3.1686969 -3.329774 0.7338221 1.1243336 7.057701 6.299384 -2.3383653 -2.926971 0.47495377 5.135393 -3.522801 3.2245471 -6.640386 -4.4450207 -0.27505824 -6.7289243 1.6828845 -9.350208 -4.3646917 -2.216852 0.6070399 3.341649 6.133964 1.3691368 -1.5990833 -0.2174966 11.862535 8.617854 -7.9230013 1.7124124 3.252602 -5.868914 -4.9049687 -10.846105 -7.494546 -6.395146 6.069522 2.016636 -6.4677143 1.4411948 -1.2253671 4.5613303 0.6218649 0.28945744 1.4873972 7.132396 -0.8662122 1.1686842 -7.134367 2.0903993 -0.8621754 -1.0438193 3.6699042	Pizotifen(1+) is an ammonium ion that results in the protonation of the nitrogen atom of pizotifen. It is a benzocycloheptathiophene and an ammonium ion derivative. It is a conjugate acid of a pizotifen.
25243997	0.7187728 1.7572901 4.226728 -4.331542 -1.0096934 -7.2770653 -0.09902215 2.4384766 -2.203973 3.1975467 5.409878 -4.8523107 0.24823138 -3.014687 -2.2012818 -3.1038098 -5.1992164 0.009513564 -2.033501 1.2047207 -7.4901752 -4.7732697 -6.287243 -6.7310114 -0.30668122 4.8910623 2.887559 2.6454313 -1.1740607 -4.4432836 -2.2974417 -6.4210653 -0.44789895 3.8288171 3.5963435 1.7073536 -2.019121 3.6427615 1.837605 6.647045 -2.2883615 -6.443946 0.8139622 1.5562226 -3.841328 1.916022 1.1223263 1.114921 -3.7790034 3.2577028 7.355868 -0.28008264 3.2924974 3.2898073 3.7126656 -1.8537412 3.2570844 -1.0447 -1.8221655 0.5437081 -0.59078825 -2.9860752 1.1134287 3.5103772 -3.0014508 2.7847352 1.5058684 -0.64873123 0.4730627 -0.1878372 1.0975838 2.689992 -2.8368268 -1.771973 -4.428671 0.08963615 -3.304892 -1.0145721 -2.2164135 3.0664048 -3.826843 -2.930871 -0.61821294 1.6458166 2.172765 -3.3887534 1.0010976 4.8989773 -1.6729057 3.6486626 -0.7137736 2.7750816 -0.6866779 1.1678604 -4.523344 0.653535 0.35790431 -1.12299 -2.4144864 -0.08704507 1.6193676 2.4288666 -2.4386096 -2.0206106 -2.3002145 -1.7364305 0.53222525 -1.0533576 -0.61443496 2.5304837 -1.4001262 -3.184354 -3.2226079 1.4711204 2.0982037 -1.1822708 1.5600528 -0.8660924 4.6304364 2.3119192 3.9572845 -0.32760245 -3.8770332 -1.704889 0.21001919 -3.6662984 5.8446736 5.4440436 -0.15894686 -0.88589156 5.297477 0.23329285 -3.2045453 2.6348195 1.5626402 0.6952733 0.6507334 -0.91094184 6.9428883 -0.7326388 -0.22800997 -0.111362405 3.1864343 6.988149 6.6097326 -3.2792902 1.609452 4.3233657 -1.2775714 1.4384739 -0.2370334 2.7813504 -5.086144 -1.7823976 1.5152475 -0.18217885 3.3149226 2.2728517 2.4025192 -0.3368324 -5.5424237 2.718428 0.054960176 -5.422934 1.1599635 -6.6746025 4.1895256 2.3866978 -5.0919437 3.819659 -0.9287078 2.70255 0.08914426 -1.868335 1.6192018 -2.3927262 6.5904093 2.1389968 -1.697469 -7.4593935 5.382518 1.0957958 -2.821432 0.4957782 1.3592498 0.06576383 -3.9247203 -0.118064925 3.1675267 3.86593 4.7772903 7.4104815 -0.91354066 -2.5097651 -6.755517 1.7519269 -0.7713764 1.9467562 2.4453204 -0.6921972 -5.7144947 -0.6492658 1.1483685 3.4764035 -0.84897304 -0.8495093 2.9468734 0.03144202 2.3274727 2.2380283 -1.9643528 -0.68102723 -0.5149806 -0.5809052 2.3567655 0.76798475 -4.861252 -1.1210656 2.4288602 1.0055232 0.9283495 3.9190557 -1.9447294 1.600542 -7.883205 -0.8603122 -1.2788315 -1.2435131 -4.424095 4.1333437 -0.71564317 4.373105 -3.7133794 -2.2873847 3.8333936 -1.1017123 4.1803546 -0.97645086 0.69435024 1.6953391 4.406806 0.7106458 -1.3485241 -2.6246905 1.4748882 -3.3257182 -1.0409545 1.4303916 -5.485436 2.3703554 4.9339705 2.007539 -0.014047619 3.1851656 -1.2905279 0.16682245 4.3147235 -7.454395 2.402057 -0.8761427 2.3608952 -2.8914611 0.82010996 -1.3998445 2.278173 2.4225018 4.459874 0.97580606 8.148814 -1.1130741 -2.2718205 0.908235 4.4786644 5.208294 6.5148926 -0.35339758 2.294611 -0.46537912 -3.1382308 -3.517944 -1.7577021 -1.20787 -4.431293 -0.85018075 5.2001963 0.7613099 -0.64763296 1.0168858 3.6508589 0.13530731 9.572699 2.9580784 2.3697133 -3.6798053 0.29708174 -4.065 -0.9207603 0.033972263 5.2468643 1.0217706	L-cystathionine dizwitterion is dizwitterionic form of L-cystathionine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It is a tautomer of a L-cystathionine.
19001	-0.6723399 2.0558217 1.3945748 -1.0485097 -0.80990434 -5.626793 -0.3457377 1.219912 -1.4619251 1.6357409 1.8049744 -3.5420623 -0.23507911 0.22190873 -0.38661823 -0.39148736 -0.7380509 -0.2456929 -3.7547212 3.2817495 -4.5410814 -2.334205 -3.1615665 -4.2023344 -1.4867737 3.024929 1.4895757 1.7803965 -0.8013967 -2.9371462 -0.37262455 -1.8547225 -0.62261564 2.8475764 2.604617 1.3050243 -0.7954332 3.5900698 -2.4382162 2.8948705 -1.6251857 -1.9558688 -1.8310436 0.40291107 -2.5681944 0.51094115 -0.6611512 2.592266 -1.8198677 2.8779976 1.7772319 1.2400395 0.37266284 1.9454634 2.0853162 -0.2466307 1.4412657 2.0736814 -0.8587163 -1.1299285 0.31371048 -2.264543 3.6445389 3.0740724 -1.5532752 0.10617991 0.85760343 0.327409 -0.8226805 0.10952009 0.5618371 2.965202 -3.490202 -0.20222454 -1.4892328 0.29708427 -1.7446581 -0.38440168 -0.08624683 0.7073951 -1.3028349 -1.2608732 -0.91447294 2.3027687 1.671529 -2.412445 2.3447385 2.3781178 1.5448537 1.5961292 -0.43080422 -0.12966087 -1.1613405 1.5628531 0.41617706 1.9938776 -0.381198 -0.1220583 -0.7930052 1.0153428 2.7789629 2.23133 -1.4911065 -1.6695709 -0.03782168 -2.7229414 -0.4432257 3.461247 0.10616305 2.3135598 0.9736759 -1.706306 -3.313211 -0.15557602 0.857545 -1.9875587 0.03526199 1.2426996 1.5135754 2.393136 1.8659297 1.0847169 -2.9228873 1.0432807 -0.23707403 -1.6098654 2.76636 2.9422402 -0.040038615 1.2265538 2.6796064 0.6611277 -2.8848007 2.359231 3.2492335 -2.0165508 -1.1683581 -0.6205498 5.750864 -0.21899223 -2.9693284 -0.53059894 2.4006453 2.7112873 4.0661564 -3.8192587 -0.8456415 2.4100015 -2.4861019 1.5588424 -0.84033597 1.1462036 -4.081686 1.6334784 0.45860833 -0.19464573 2.8837101 2.4349706 3.6320138 -0.59100443 -1.5317978 -0.7449574 -1.5077795 -1.974824 1.0644522 -0.48769557 3.0587702 -0.0943985 0.1302029 1.4188337 -0.2207643 2.2890265 0.7860772 -1.6670909 -1.932793 0.18892822 5.8311315 4.2484446 -2.2012181 -4.0024147 0.57315505 -1.6987742 -0.67673683 1.9230986 3.6299224 -0.25747225 0.011672288 -0.30212843 2.3263764 1.646987 3.380628 3.019887 -1.0784385 -1.8400834 -0.84792805 2.1290743 1.8028128 1.6763939 0.6776922 -0.20149115 -0.72675484 0.7438381 3.6839366 1.6384481 1.0485705 -1.8031831 -0.7222792 0.40461886 -0.018888354 0.84701216 2.3889875 -0.48400995 -0.23383841 1.157064 1.2223591 2.4705336 -2.3808894 -0.047410548 2.3376677 -1.7634981 0.23016231 1.5899689 0.16382599 1.7058626 -5.1626883 -1.2662542 -3.6460166 1.883013 -2.3085792 3.0075903 -0.42611045 0.24101183 -2.60675 -0.24090317 2.851554 -1.6166937 1.9564047 0.31137395 -2.650969 -0.7028119 1.8688377 -0.9186145 0.10500948 -1.6113374 3.1170657 0.3321123 -2.3012424 -1.78199 -2.1230733 1.8562216 3.090167 2.6984277 1.0243729 4.0589027 -0.94467366 0.036755413 0.79063064 -4.048519 -0.16587654 1.6839247 -0.2962794 -2.2121992 0.40431887 -1.5363387 0.9338046 0.95068496 3.4190223 1.1311687 3.4332712 -2.3479507 0.07659382 0.19376087 0.026349843 -0.7454499 3.2066424 2.2391856 -0.86037266 -1.632157 -1.4462316 -0.056803375 -0.08330016 0.9314421 -2.021669 -0.58905375 4.443361 -1.30763 -0.97584295 0.4322386 2.7948165 -0.38258606 3.826618 -2.2180943 3.5284483 -3.514442 -2.590019 -4.552165 -2.8470912 0.657707 3.3109884 2.5253415	1,4-dithiothreitol is the threo-diastereomer of 1,4-dimercaptobutane-2,3-diol. It has a role as a reducing agent, a chelator and a human metabolite. It is a dithiol and a 1,4-dimercaptobutane-2,3-diol.
5460807	-0.4870233 2.2581813 -0.43356118 -3.3256178 0.5355518 -5.7743526 -2.3459072 2.499771 -3.0810795 1.3072615 3.7879188 -4.87764 1.207085 2.3527074 0.43848452 -1.822874 -0.92889565 0.40843672 -5.3900943 2.3868804 -4.6555014 -3.569742 -1.5974058 -4.692629 0.73477066 0.9551512 0.12715 2.6863284 -2.0796282 -2.9191296 -0.97527325 -2.6567926 1.846772 1.085843 0.35663128 1.7473521 0.5758501 1.4614961 0.43643174 3.021914 -2.148172 -0.10894302 1.204941 -1.8758483 -2.4067283 -0.61942154 2.6885996 -0.67240393 -1.9413152 2.7458491 4.212236 1.2232845 0.59103644 2.2990816 -0.068312556 -0.09767452 -0.8513181 -2.7465541 -2.135876 -0.11792758 -2.1076136 -0.8762338 0.8098409 1.1460502 -1.4485152 2.0505548 0.6266495 0.039189488 -0.9478319 1.6133832 1.0965836 2.3124146 -1.7227247 0.16779771 -2.6358328 -1.1454731 -2.0935426 2.0461667 1.5900161 3.7307847 -0.76611686 -2.9555757 -0.07466197 -0.31382605 0.610154 -1.1844416 1.0953768 1.1480091 2.5913496 -0.39395726 -0.5769884 -2.4551916 -1.5182694 0.5816243 -0.70337456 0.8262739 0.5414422 -0.14623359 -4.906008 0.09437439 1.0015457 -1.0016769 -3.338429 -2.5118186 1.4897282 -0.4314493 0.53168446 -2.140971 0.6077771 0.15841892 -1.8875482 -3.1143265 -2.867719 -0.510324 3.6338615 -1.8709044 4.102613 -0.16043517 1.8377653 2.8772497 1.0190219 -0.8815983 -4.126504 -0.86308616 3.4879258 -3.1432776 2.4390707 5.510465 0.6189119 -0.74677324 4.496296 0.7865284 -3.7352378 0.7585506 3.8286912 1.7098963 -1.1499465 -2.1081004 3.6729798 0.3285384 -0.4573691 -0.039762978 0.6687347 3.527674 6.833898 -4.620797 -0.32857695 1.712827 -3.089094 1.3514581 4.5686107 -1.9301833 -6.216631 0.14859414 -1.36793 1.187726 3.5570726 1.1271223 0.4406932 -2.9045863 -2.1030319 0.17536967 -0.9066292 -3.5494683 3.0709481 -3.762626 6.815693 1.879277 -1.5139388 -1.3626621 -0.72310174 1.2281147 2.8653078 -0.57416123 1.2255467 -2.2453277 4.9689064 0.40249625 -3.807824 -3.0850923 5.395752 -0.773206 -4.610273 -0.72142404 3.1202972 0.5040056 -3.5505607 0.6240695 0.2637065 1.6782175 5.199587 1.4233739 0.5050483 -2.1264143 -4.280281 0.52978766 1.3186903 0.8726281 -0.20980012 -2.181546 -2.0535874 -5.1187444 1.0697111 1.3056917 0.69547236 -0.43254715 1.3299401 -0.35238388 4.067287 2.1117404 -0.43759707 2.527298 0.38835776 0.8807561 2.2721355 1.2729099 -3.2687135 0.9985094 0.63265145 -1.3378549 0.41775745 -3.3697941 -3.9591784 -0.042028546 -5.9124355 0.21861179 1.9348127 -1.45605 -2.4014988 -0.17808858 0.68983966 5.7560215 -0.6390421 -2.1084394 -0.37445068 0.31682575 0.2915089 -0.26632887 1.1052442 -0.45157242 1.4998556 -1.6262401 -1.1431879 -0.2599467 0.7930904 -2.6417668 0.45300218 0.23543982 -2.4339156 1.6250311 1.8492843 4.0761228 -0.1043655 1.3255411 -3.0113528 0.33690047 3.143397 -3.8806024 0.6832422 -2.5015872 -0.033979844 -2.6649506 -1.7093371 1.477234 -2.2353287 -0.06160073 0.6513355 1.2507101 2.2391675 1.2150475 -0.39719307 0.026057407 1.3375894 5.1355853 5.9634166 -2.3506315 2.552334 2.3754594 -1.0368257 -0.62141615 -3.9205744 -4.5316243 -3.2407262 3.0764189 3.9514651 -2.1029603 2.63616 0.22325888 3.3806238 -0.41685838 4.540082 0.7137863 3.589242 -2.1138616 -0.18549787 -3.110022 1.0254563 -0.116220504 1.8790121 2.0136838	Tyrosinate(1-) is an alpha-amino-acid anion that is the conjugate base of tyrosine, arising from deprotonation of the carboxy group. It is a conjugate base of a tyrosine. It is a conjugate acid of a tyrosinate(2-).
5319801	-1.4761136 3.0820305 -3.7121515 -2.9205294 -0.86719084 -4.960352 -2.829618 2.7399774 0.46565646 -0.4188275 5.7496657 -7.2484403 1.8610045 10.512811 4.9859753 -0.8385369 5.424425 2.409267 -9.602933 2.5320342 -2.037528 -5.89763 2.0041497 -4.920226 2.374588 -1.1351156 -0.6272397 7.7516766 -3.0711465 -3.452358 -1.2473907 -0.023925733 3.3877952 4.030082 0.8306806 5.120633 -0.65375143 1.0726594 0.8957042 -1.938381 0.2577117 0.18998763 0.18238491 -8.512094 1.4308846 -2.0610898 7.536014 -3.4883482 2.355014 5.360058 5.458551 -0.24079633 2.201497 5.4839025 -2.7039022 2.3286357 -5.896658 -4.9345284 -1.8046443 -0.7934961 -3.4897704 -0.7743512 -2.7071338 0.34197548 -2.8278596 -0.6989908 1.3741541 4.568459 -3.7490442 6.3137913 4.2193575 -0.3135734 -0.31301826 -1.0804332 -2.0185056 -5.4627385 -6.2541676 9.132513 9.884515 9.232136 0.7733104 -4.2447762 0.2924339 1.363086 -0.18405624 -0.5446173 -0.14245734 -4.0015354 8.261161 -4.2670608 -1.7330459 -5.167648 -1.5844359 0.18141763 0.70218176 2.45493 2.2057757 1.0419103 -4.9247036 1.0187556 -1.3055614 -7.685158 -7.869573 -1.9668095 6.4580607 0.123157494 -1.1307006 -3.299282 1.3016874 -1.9659574 -4.1272745 -2.9305704 -2.040136 -1.0907422 6.12515 -3.0105762 1.7468309 -2.5411563 2.3419614 6.6220217 4.1584826 -0.30380505 -5.7861123 -2.5748365 8.142541 -5.1095304 5.7353683 3.4804604 -2.5918937 1.9960715 3.3157506 0.57164204 -7.8179584 -1.875233 9.938585 5.288541 -1.3269645 -2.8669155 3.6730924 8.838547 -4.1462755 -2.1222546 -4.3431606 4.158662 7.7138314 -5.5284595 -3.509326 0.09116329 -6.0224953 0.7621929 8.742133 -3.611626 -14.9761505 3.3224213 -1.8541496 0.81711036 5.894823 1.2163804 -2.8526874 -7.5577164 -1.0035414 1.4192293 -3.0205605 -1.9431287 6.456234 -3.556593 9.174425 4.1836095 -1.5943999 -5.300576 -1.3674445 0.58976495 5.399779 -2.5248628 0.49004936 -2.2889266 3.830626 0.6003137 -2.3461518 4.6378527 4.391808 -2.153193 -7.706345 -3.9885795 2.2071877 -2.4992244 -6.8167677 5.289587 -0.698897 0.7203482 3.901135 1.040425 1.4305394 -0.4674158 -7.42714 -2.4647832 3.5722444 -3.7484138 -1.2612023 -1.2267008 1.3205674 -8.966396 2.3636837 2.8636293 -0.70643836 1.3823467 -0.9735459 -4.05329 5.588001 0.5510979 -0.16768357 8.98815 1.2870344 1.5988173 3.6725745 -0.43174416 0.006464064 4.165521 0.032297038 -3.0713708 1.0550945 -7.489564 -4.147377 -1.0577644 -5.852807 -1.5115335 7.1564527 -3.943098 2.062702 -6.5864854 4.3492064 8.762671 3.4016993 -3.118659 -2.677978 -0.17661297 -2.2330244 0.2766111 2.6387062 -3.1672966 -0.7753178 -6.9857154 -6.083148 0.27088743 1.075442 -3.8049228 4.1337185 -0.58543795 -2.0523396 0.31696314 2.4318593 5.4952054 3.0279331 -0.6773506 -2.2994516 -1.440951 3.2561588 -4.500936 1.6664912 -5.9028707 0.67015153 -6.4519 -6.1139035 3.8654895 -5.878985 0.5149079 2.138898 1.5402696 0.13172917 3.6585166 2.8580782 -1.1746838 0.5570379 10.474081 7.8569393 -2.2026055 4.524789 4.348552 1.8623593 -2.20511 -9.40387 -7.052371 -4.969936 6.5453286 6.130526 -5.6049547 1.9116858 0.15770112 7.22565 1.4470801 -0.29596967 1.2300562 6.2586637 -2.105046 1.4312165 -5.6467104 4.425697 -1.197203 1.4370688 4.793487	1,3,6-trihydroxy-2-methyl-9,10-anthraquinone is a trihydroxyanthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite.
7858	0.29380807 1.3030559 0.6792448 -1.3601463 -1.5275121 -0.021564126 -1.5525875 0.7215058 -1.0166914 2.3452544 1.3589483 -0.5058743 0.6303834 1.6588848 0.16192365 0.16955853 2.4334188 -0.5324712 -1.1135299 0.9232748 -0.71432495 0.08676066 -1.4944624 -1.532915 -1.3956094 -0.61377627 0.5684081 2.004215 -0.8029105 -0.5834219 0.04229042 -0.7379907 -0.8471639 0.8433802 2.2595696 0.25262636 -0.3099794 1.8166423 -0.3806491 0.029206917 -0.14268751 -1.5280228 0.57119 0.35559618 0.08971718 -0.60660166 -0.2567945 0.18562914 -0.3130318 1.200702 0.6499505 -0.54732716 1.2196792 0.7583387 -0.004011944 0.5741155 -0.64241064 1.6393794 0.13756582 -0.33785 -0.050198518 -0.45727786 -0.6610229 2.6826725 0.70179915 -0.1429469 0.07923508 -1.1062571 1.3698559 -0.84774745 0.84385735 0.32330388 -0.122507736 0.48438168 -0.11689692 -0.24581128 -1.7704931 2.0945187 0.8575013 0.8556973 -0.55481344 -0.0054658363 0.07945787 1.0791014 0.49723935 0.19598623 -0.30953565 -0.07050742 1.876927 -0.54023737 -0.509893 1.3365064 0.70930696 0.43407792 0.18837765 -0.5061918 -0.08603055 -0.4048378 -0.09459935 0.3457897 1.1774973 -0.11488268 -1.3113384 -0.2198677 -1.4764104 0.8914189 0.12802908 -0.035176814 0.9074951 0.47671908 -0.087427735 -0.40685 -1.3631077 -0.94968927 -0.7394898 -0.8345753 -1.7441856 -0.19229117 0.8306843 1.3545239 0.8444273 0.57868487 -0.17989662 -0.095749885 0.64564365 -1.4488347 0.054034084 0.019337118 -0.6656582 0.09427217 -0.29642683 -1.5978327 -1.7016867 0.643932 1.1503365 -0.10974197 0.3109509 -0.12124096 2.5830672 0.75079226 -1.6001146 0.22054724 0.8698846 0.7015745 1.8963468 -1.8412938 -1.0303327 1.9357846 -2.2916293 1.1780176 -0.5480412 0.11618671 -2.1038864 1.191884 1.2688503 -0.23088297 -0.12683824 2.6348095 2.922711 -0.4564461 -1.1192243 1.07876 -0.26419365 -0.9491263 0.12583649 0.8041618 0.96666163 0.9741192 -0.122011796 1.0283239 0.07988764 0.7474057 -0.5667287 -1.3908153 -0.38104522 -0.004375376 2.048703 0.4361493 -0.17609775 0.4753103 0.11927995 -0.1636481 -0.26310223 0.15284637 1.8198214 -0.7895911 -1.326935 -0.5120039 0.14623612 0.035557587 1.7796717 1.4036475 -0.22917277 0.001664402 -0.082304165 1.5187696 1.552329 -0.1258049 1.4786594 0.86166763 -0.20129606 -0.16453734 1.3050525 0.8230215 -0.6130033 -1.304832 -0.14755891 -1.4386342 -0.0053363144 0.42069566 -0.18402115 1.0938781 0.050713666 -1.3967599 0.41672516 -0.93221235 0.2094118 -1.1356237 1.4835137 -0.2529937 0.27127331 1.9266311 -0.24717976 1.7117077 -2.4483614 0.66439116 -0.7702925 0.19613384 -0.5056468 0.08243531 0.25075033 -0.73405457 1.5066779 -1.1121424 0.54733926 -0.43562323 1.008472 -0.19188462 -1.4524952 -1.080099 0.060737044 -0.46556923 1.1215434 -1.3043829 0.37322477 0.7701014 -0.41742727 -0.39372838 -0.31135625 1.1961473 0.5354153 1.2349957 0.17390043 -0.57010347 1.636578 -1.1761801 1.2050642 -1.8961259 -1.0392535 -0.71660125 -0.17843771 -0.5594304 -0.75901705 -1.8927485 -0.99579954 0.23312527 1.6711999 0.13864836 1.0380192 0.07751402 -1.4338292 -0.20858869 -0.10904596 0.7111856 0.35714963 0.71573603 0.52417856 1.6314037 0.79155827 -1.1458389 -2.6636252 0.03239076 -1.9129677 0.03712026 0.7171519 -0.98730505 -0.89750373 -0.92135304 1.4559253 1.2022861 0.45624352 0.23225337 2.1665568 1.0101155 0.6961521 -0.42591757 0.25725958 0.09530221 0.48599958 1.4747671	Allyl alcohol is a propenol in which the C=C bond connects C-2 and C-3. It is has been found in garlic (Allium sativum). Formerly used as a herbicide for the control of various grass and weed seeds. It has a role as an insecticide, a herbicide, an antibacterial agent, a fungicide and a plant metabolite. It is a primary allylic alcohol and a propenol.
9548653	3.9158196 2.7784343 2.211114 -3.8232331 -2.8896291 -4.9543114 -2.2469287 1.9340374 -3.052721 2.9424238 6.700042 -1.6857542 2.8281348 -0.54905915 0.33379573 -3.5188365 2.2281344 0.7387563 -4.2629313 2.413523 -2.1971352 -4.077337 -1.7664464 -4.3574862 -3.2702503 0.8963438 4.37268 5.5720215 -2.1778667 -3.8402746 -2.5116012 -2.5107992 -0.71410346 2.200891 5.565517 2.1802182 1.3673406 1.477117 1.6725385 3.357709 -0.32440114 -0.74772966 0.5888988 -0.3895487 -0.6927453 2.9662056 -0.23281167 -1.1805068 -2.1427562 -1.5965331 4.3732133 1.149129 0.3871498 2.540565 0.29192248 0.03706403 -1.1748297 0.4675644 0.05317554 -0.7589478 1.3168674 0.39560643 -1.3362594 1.2323288 -0.50370324 1.2375948 2.0879366 0.78583705 3.4758646 -3.8358965 4.084838 0.8130117 -3.8254616 -1.7974145 -3.1174483 -1.4860094 -4.7820897 1.473256 1.0966941 2.805857 -2.0249844 -2.4274204 -1.4319444 2.4585674 1.065999 -0.8017152 -4.857445 0.5033541 0.84735554 0.45694026 0.5331219 1.2874302 0.9412627 1.5450715 -2.119934 0.46389627 0.42034006 -1.5791683 -2.493629 0.19688773 2.388268 -1.8015785 -2.0592353 -1.4674484 -2.0192428 1.4899975 -0.8703834 -2.125581 1.3805484 0.9929699 -0.49033535 -0.7592369 -3.9040265 -2.2070172 2.3322172 -0.4182037 -1.81448 2.258492 2.1090553 2.8348353 4.639309 -2.9912984 2.5697289 -1.2163911 1.9762654 -4.629875 3.5168023 3.1567163 -1.033598 1.304253 1.020473 -2.0842636 -3.8681824 2.195028 2.1636698 0.09738174 1.3137155 -1.7247337 5.035814 2.2703657 1.3824909 0.22600377 0.54655063 2.345998 2.9120593 -5.6414557 -1.4823874 2.8527737 0.7612339 -1.4669447 -1.8439946 0.37615004 -1.8075746 -0.8354372 2.2053041 -1.3902271 -0.37407276 1.4529959 3.3908145 -0.78902215 -4.539859 3.3493893 1.6924101 -1.9353898 2.5896468 -2.8397484 1.6717563 4.5735464 -2.4116414 0.7153375 -0.85152626 4.404705 -0.20517676 2.0471058 -0.8516885 0.5836388 2.805384 1.7050004 0.82244587 -1.3575873 3.2949052 -0.93816274 -4.223764 -0.4087348 -0.20961797 -0.8823227 -3.8536124 0.9915464 -1.0335951 1.5595533 3.2391148 4.1625485 1.8242353 -0.1352604 -0.3425461 2.5769002 4.9172535 -0.5760547 1.4641199 0.1646504 -1.032891 0.79578227 0.74464285 1.8169591 -1.0846158 -1.9124241 2.3418446 -1.4022919 2.517569 -0.4583677 -1.468823 0.8771993 2.138233 -1.3331311 3.671177 -2.2469804 -0.8692539 -3.874928 1.1473578 0.88324213 1.0406212 3.8763661 -3.7364626 1.6128007 -3.0880983 1.7022678 -0.5081087 0.4315473 -0.8130512 0.9607612 0.535809 2.3640451 -0.4118014 -0.9925702 0.5126954 -2.2770677 0.7108142 -3.6237488 -2.0734203 -2.62563 0.17811453 -0.66711473 -1.6014407 -2.0375562 0.74770796 1.3279221 -1.012749 2.3728895 -1.3659815 1.4870951 2.6610522 1.7529379 -0.55842125 0.43104923 -0.52694625 -1.3387055 3.4896638 -1.083313 -0.63972986 -3.3757908 1.789267 -2.8429966 -0.67620486 -1.4461432 -1.5046535 2.5108669 3.3606105 0.5899097 2.3464928 -1.3868982 -1.0988841 -0.39839673 3.259869 3.707816 -0.8182003 2.2890248 1.7311089 1.1829337 -0.8954084 -0.8278265 -3.985762 3.2671459 -2.4991555 -0.37196168 0.49369192 1.3434781 1.4103851 -0.79284245 1.1430695 1.9826201 4.0146694 1.4343538 -0.18169537 -0.47197926 -0.7310957 -0.81583375 -1.1098835 0.83944494 3.2832203 1.8855298	Cis,trans-muconate is a muconate that is the dianion obtained by the deprotonation of both the carboxy groups of cis,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a muconate and a dicarboxylic acid dianion. It is a conjugate base of a cis,trans-muconic acid.
53468690	-1.1417689 2.4819827 -0.87826014 -4.854893 -0.90482205 -4.4002895 -3.1461005 2.2060473 -1.9552498 2.6642308 3.8519402 -6.4776044 1.2997557 5.545992 2.7564588 -1.5145105 1.9733953 -0.42648885 -7.239564 1.3621068 -3.424542 -3.3099718 -1.3316879 -6.4083037 -0.63089985 -0.69704974 1.0036511 8.493951 -3.004684 -2.93991 0.25506747 -2.107219 0.3750856 2.808171 3.8688705 4.0429173 0.17207508 2.5435822 -1.1586258 0.55530316 -0.1323908 -0.90174544 0.25230634 -4.496955 -3.0824144 -0.8920508 3.5454981 -0.44955754 0.77659017 5.7704363 4.384773 -0.49550405 2.8508012 3.2980967 -0.17965367 -1.303061 -2.0631223 -2.533076 -1.8033952 -2.6130214 -1.6476778 -3.8232784 0.7613059 4.7790704 -1.0360076 1.3803701 1.602221 0.6375005 0.07950938 0.7008767 1.125121 2.0528374 -3.888901 0.5760252 -2.4065816 -1.3722761 -4.1318173 5.3894577 4.230695 3.1692233 -0.9129372 -0.17710751 -0.24791577 1.5653901 1.0927544 -1.562816 1.2856833 -1.5600054 7.356423 -2.6580298 -1.2959384 -1.9194458 1.4246398 -0.4336287 0.61994827 1.3176576 1.166186 1.684834 -3.0160666 0.66485524 1.0211005 -1.980751 -4.5086856 -1.4913318 1.3227321 1.4640366 -1.2141136 -0.9756152 1.4485648 1.5248857 -2.980035 -1.9360474 -4.742907 -2.0498168 2.1087606 -2.9330735 0.91578704 1.7721616 1.8325192 6.4707336 3.1875858 1.4511149 -1.4237219 0.79256904 2.7678416 -6.7122445 4.6260085 6.1554112 -1.4328392 1.8603458 5.4396586 -0.5866059 -6.2406483 1.5747879 4.7673216 1.2996254 -1.5361094 -0.55765265 7.4495726 4.114801 -4.454582 -0.4622144 -1.4119625 3.1829212 5.988062 -9.78167 -1.8993167 1.7892873 -6.142435 1.3516357 2.092323 -2.8925836 -9.555539 3.475201 0.021869823 -0.5689932 3.1939416 3.3021472 3.6757672 -4.2820277 -3.8679674 1.0168024 -1.3793739 -4.4178023 3.3177843 -1.4851917 6.132382 3.5181274 -3.1715775 -1.2354941 0.23264036 3.8610532 2.593921 0.38139448 -1.0282778 -2.7668967 4.658366 3.5341582 -5.3672557 -3.0209155 3.3704727 -0.67810047 -4.9158363 -0.6328808 3.806593 0.2020837 -3.4802506 2.282262 -0.10712587 2.8576083 3.2465572 3.2694194 -0.1308554 -1.6371636 -1.6908752 -0.48118728 2.5601265 0.6993359 0.72246224 0.6089653 0.14946058 -3.1096115 1.2834105 3.4848683 -0.9773834 -0.8899915 1.216748 -1.936842 3.9001431 1.8638179 -1.565439 2.641602 -0.10077475 -2.565737 1.6310912 0.05859855 -1.4635392 1.7780218 1.7455251 -2.4068635 -0.048068535 -1.7510701 -4.364167 0.6870973 -7.0137587 1.1908019 1.672115 0.39056158 -1.1613377 -0.5888657 2.0076616 4.8112197 -0.88514274 -2.7945461 0.583677 -0.17740113 0.14061615 -0.82220364 -0.877663 -2.0233092 -1.7913082 -0.5075299 0.06296404 -0.4057672 1.3402821 -0.052390546 0.59461814 0.2592829 -2.9554322 2.3069866 2.184755 2.662735 1.2102661 1.0324959 -1.5226724 -2.3066635 2.3522437 -3.1787038 -0.25774217 -2.0074592 -0.43750498 -3.5723355 -3.8678641 1.4384115 -2.3907504 1.8979816 1.6224301 1.3414648 1.9593682 1.4238555 0.81156677 -2.7343402 -0.81372046 4.946469 5.2659197 -0.3816497 2.500097 3.7310996 2.087539 -0.7452261 -6.8803997 -0.70811296 -3.3920066 2.842748 4.90721 -2.006198 0.45136076 -0.0124890655 5.02488 2.5913758 3.296581 1.7727451 4.6812296 -1.9766893 -0.16313311 -5.0678816 1.4318557 -0.0030380562 0.78369415 3.0596893	Aspergillusene A is a sesquiterpenoid that is phenol substituted by a hydroxymethyl group at position 5 and a (2E)-6-methylhept-2-en-2-yl group at position 2. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a sesquiterpenoid, a member of phenols and a member of benzyl alcohols.
5049265	-1.06423 3.6665342 -0.8608484 -2.2589343 0.100889154 -5.187323 -4.3262324 3.0958014 -2.6089072 1.7044017 3.0875676 -2.4182444 0.0761901 2.8892708 2.2233965 -2.1765306 1.0758384 0.60432667 -4.547577 2.4147644 -3.6960218 -1.2203043 0.14941785 -4.446992 1.5824279 -1.0860932 -0.7612344 3.452476 -1.303782 -3.5763774 -2.2966375 -2.6188216 1.8737205 1.3512185 -0.5342194 3.0075095 2.3172026 1.5733616 0.13889308 2.1842024 -2.6805933 2.2569737 2.4152818 -2.1869032 -1.6078278 -0.7488488 4.815926 -2.2135215 -2.0455158 0.7389076 5.411493 0.26226977 2.0040421 2.6678464 -1.6218752 -1.4997684 -2.0520725 -4.2809086 -3.7416062 0.8408984 -0.12944347 0.8289726 -1.2212019 -0.008341196 -1.6024328 2.587229 -0.87958187 0.24558362 -1.2029788 1.6377041 -0.015125349 2.383474 -1.5241628 -0.15223387 -2.1687706 -0.78985643 -2.6741 2.5586243 2.9702804 4.5732846 1.4110667 -2.999494 0.93954086 -0.66478264 -1.847443 -0.97233224 0.22457963 -0.96422124 2.7490745 0.008682683 -0.948645 -4.2573037 -0.87915546 1.6898007 -0.15156764 0.7967093 0.16109353 -0.36726746 -5.5721006 -0.54459673 -2.4347105 -2.2053518 -2.750514 -1.8689117 1.8268695 -0.11232896 0.2357923 -4.3021193 1.3956494 -0.12664768 -0.90486413 -3.1593375 -3.2677546 -1.2587359 4.8998075 -1.9938061 3.3095405 0.35768878 0.97817624 3.3263028 1.0448717 -1.7985054 -3.5634103 -1.0746706 5.200841 -3.5333433 2.2409086 3.9815984 1.108564 -0.27014354 3.939322 1.0405043 -5.0104785 1.0972986 3.4229145 2.6901288 -1.8848677 -4.806336 -0.115302265 3.0513976 -0.7152989 -0.6046218 -0.81056046 2.9469254 6.5816565 -3.1560633 0.01940462 0.6941334 -2.773525 1.1026435 6.0034285 -3.7704003 -7.541458 0.5994711 -0.4887504 -0.27237546 1.8340328 -1.5305669 -0.09750512 -4.986944 -0.8156772 -0.7287919 -2.2734094 -1.5153644 3.1638436 -3.0451152 6.3576417 1.991361 -3.1806512 -2.117252 -0.56191665 -1.8870671 4.2113223 -0.11462228 3.0714602 -2.6171086 2.4237046 -0.021293432 -3.0587504 -1.0522946 6.7304196 -0.17231818 -3.6802654 -0.3956362 1.6237696 -0.29934633 -5.7281413 1.9367324 -2.0330122 0.40661913 5.724209 -1.647683 -0.66571534 -1.5056604 -4.9451156 -1.7961373 2.8124003 0.45420438 -1.743996 -1.4404601 -0.6215167 -6.6934314 0.78590643 2.87177 0.24715374 0.9405005 1.9916786 -1.4086947 5.2121305 2.8510964 -1.251341 4.239708 0.6865473 1.4682904 4.3270307 0.6415808 -3.2181518 0.6751182 -0.38109404 -2.0471485 1.817618 -4.9099984 -4.5974345 -2.67409 -5.3060036 0.39106625 4.428474 -0.7867918 0.16415519 -2.282049 1.2738192 6.4372897 0.748455 -1.0484713 -1.5307411 -0.31618825 -1.430882 -0.60371387 1.4120007 -0.37050557 0.71170765 -3.1355522 -2.3831508 0.17691538 -0.63557196 -2.564042 2.7920086 1.2380583 -3.7756982 1.7120906 2.278392 3.8481293 2.476207 -1.4128119 -3.2599487 0.52250636 2.712895 -2.5728996 1.269937 -4.8775015 -0.610628 -1.3877777 -3.7034016 2.0202107 -4.2836084 -1.0576025 -2.5047965 1.0572094 1.102195 2.9650536 2.3216937 -0.70770174 2.4261537 6.829096 6.320361 -3.166581 3.1242986 3.4220316 -0.7989872 -0.7524487 -4.2690325 -5.264711 -3.1281142 3.9328027 1.8359776 -1.8742399 3.8925636 -1.1211675 2.277381 -0.7316732 2.9566143 1.4566689 3.6672127 -1.8699878 1.4117016 -2.4557915 0.75565225 0.19179404 0.8848733 3.1797948	1-naphthoate is a naphthoate that is the conjugate base of 1-naphthoic acid. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It is a conjugate base of a 1-naphthoic acid.
25202132	-0.3839147 0.97153383 -0.04343033 -1.8606629 -2.7569292 -3.7037964 1.1537896 0.11900267 -2.84074 1.993347 1.9400935 -3.5369925 0.7182592 -0.21067211 -0.07717124 -1.4478496 -1.3332229 -1.3124744 -3.5274465 1.5731492 -5.120039 -3.1099434 -1.732389 -3.3362377 -1.9358946 2.1995022 0.36108094 2.9678428 0.32513475 -3.6011596 -0.77289385 -1.7010589 -1.6014956 3.3148181 3.7367418 1.3218443 -1.7761551 2.4858549 -0.13420048 4.3149047 -1.3488122 -2.1188602 -1.2758577 -1.3409265 -1.8169764 1.3170547 0.8879081 -0.079027995 -1.1018665 2.229765 3.2430768 0.18538713 1.1893625 2.0980296 2.6368828 1.23677 2.3604898 0.2566686 -1.2749254 -1.0856614 -1.5442961 -2.2593179 2.3915653 3.194987 -1.9258255 1.1722032 2.6677816 0.8507881 0.061140053 -1.1418692 0.54160476 3.737949 -4.9385552 -1.5235373 -2.4911337 -1.7249718 -1.8639004 -0.1130184 1.0864679 2.2316923 -1.369618 -0.20879416 -1.7711098 2.108075 1.770235 -1.9534981 0.72551686 2.965887 2.0863783 0.8960885 -0.46139652 -0.13660295 -1.4669826 0.79196787 -2.3199308 2.5349815 -0.34870774 0.52549326 -0.33974501 0.337072 1.7065842 -1.656438 -1.6133624 -0.8695052 -0.19436769 -1.2534925 -2.0458293 0.69817895 -1.1955384 2.4239461 -2.1675937 -2.715722 -3.2229304 -0.3033491 0.16048361 -0.2501643 1.4687415 1.8978366 0.44069648 2.569547 2.316437 -0.16733566 -1.3032063 -0.4740654 0.4952576 -3.4278555 4.256639 3.5775452 -0.31036732 0.6501491 4.936704 -1.5784383 -4.118414 1.8248808 1.9640796 0.57069856 -0.25540334 -0.40187356 4.8359017 -1.2339653 -3.1845787 -0.4777896 -0.43729383 1.9723904 2.3656666 -3.7771041 0.28873459 0.6910512 -0.9112391 -0.29785383 -1.2036341 -1.3704811 -4.141064 1.5525306 0.6765719 -2.2360024 2.6474986 0.42778486 1.6843641 -0.95645636 -1.93975 1.1020252 -1.1772971 -2.82829 -0.1378476 -2.0499287 3.4524338 3.0471213 -1.227748 0.9150331 -0.8940087 2.82924 0.13199678 1.9239218 -0.33981276 -2.96704 3.227907 3.2488022 -3.3570862 -4.13972 2.7057397 -0.1533587 -2.3440986 1.0862958 1.7166357 -0.5298644 -2.860354 2.9755864 1.1156367 2.1725714 3.0343363 4.1189117 1.1488256 -1.3845005 -0.24734145 -0.6286881 2.545614 1.4590358 0.1722343 -0.31797966 -1.140373 -0.13186789 1.7325394 2.3854938 -0.54486305 -1.2681231 2.19771 1.0717635 0.5474398 0.9550844 0.43186307 0.48211443 0.54526025 0.43686843 2.4977868 1.1422639 -2.4055514 0.7147644 1.2545664 0.3711229 -0.7111155 -0.7929192 -1.5688603 1.5220611 -4.517297 -0.9705452 0.003269896 1.0173709 -1.7080796 1.2994535 1.1420019 2.925198 -2.4757571 -1.3484396 2.7548807 0.49466136 1.0877253 -1.2054132 -0.19582811 -0.29453278 -0.21470284 2.6015804 0.2828707 -0.5629412 0.068194 -1.1429498 -0.53328776 0.49789527 -2.2751994 -0.2700842 2.7036808 0.47805825 -0.76397246 3.6834314 -0.9319904 -0.36123884 1.8740349 -1.1415516 0.9302157 1.3115609 1.1483998 -1.0269582 0.14899787 0.19148877 0.30196947 2.2063918 2.6990554 0.06253414 3.0559464 -0.6410961 -0.86444175 -0.55675894 1.260663 1.7507057 3.786101 -0.70518553 0.780368 -0.12497966 -1.060113 -2.2604403 -2.8793795 -0.5110915 -1.5994262 0.7941716 3.0200331 0.034762204 0.20945933 -0.04866881 1.8102707 0.66353726 4.385455 -0.03900844 2.0275455 -3.7361374 -2.1138408 -3.308678 -1.2804188 1.3477011 3.8180242 -0.05951625	N,N-dihydroxy-L-valinate is an N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-valine. It is a N,N-dihydroxy-alpha-amino-acid anion and a monocarboxylic acid anion. It is a conjugate base of a N,N-dihydroxy-L-valine.
86289399	-2.125765 3.060072 -2.0644932 -4.527179 -2.0785031 -8.495869 -5.2829237 2.962428 -0.08158724 1.1846328 6.9895515 -10.069673 1.6411148 9.196991 5.492452 -1.3164116 4.253173 -0.89402664 -10.731188 4.959611 -2.9138112 -7.164413 2.3314364 -8.038537 0.590182 -0.6663621 0.473849 7.167786 -3.8142066 -4.8115377 -0.5458764 -2.8853283 4.260472 5.7112417 -0.25776914 7.2430763 0.68035513 3.5596306 1.0440959 2.0877082 -2.8246496 1.6869102 -1.4440675 -8.233997 2.5016708 -0.8520092 6.7598886 -3.9525793 0.54898286 5.684788 6.8699784 -1.9660743 2.7605917 5.759287 0.35244095 0.59180224 -6.223255 -4.9896703 -2.6289296 -0.6423037 -2.4361718 -3.0033636 -3.0352805 0.28244683 -1.6849632 -0.05685073 2.825011 3.2605944 -1.4807923 3.9619844 5.1868663 0.18421856 -3.0181046 -1.5281119 -4.678107 -3.7962215 -8.25917 7.122119 10.310881 8.877433 1.5012518 -6.4566107 -0.870952 0.70920366 2.0071774 -1.940098 -3.1442418 -0.2981422 8.304066 -2.462457 -3.4494689 -3.0764294 -0.33450562 0.16352782 1.3717281 2.5675178 4.481936 -0.39089942 -6.0664873 0.75072753 0.37764448 -8.7371435 -7.762983 -2.9531376 2.2170837 -0.61430645 -0.5420059 -5.120313 2.1664467 0.10489955 -2.4280357 -1.054535 -3.2371516 -1.3358288 6.20042 -2.3644168 2.8810647 0.15123385 1.7225184 7.2320213 5.192975 -2.0901408 -3.6860838 -3.3560386 6.5367455 -6.284267 6.81472 5.909453 -2.6791103 0.8668949 4.6442347 0.8466023 -10.565336 1.3234903 9.265802 6.169968 -0.88801545 -4.525084 7.437246 8.263151 -3.8588371 -2.3736444 -6.4222326 2.6633573 9.729963 -9.888974 -2.7029233 1.3653545 -4.322699 1.9277055 6.563235 -2.437321 -14.492349 1.6366711 -1.1177655 1.6266563 7.774048 0.4090076 0.70342714 -6.873415 -4.7697988 -0.730992 -1.6494097 -1.4431064 9.295389 -5.998456 9.007446 4.9987984 -4.8484783 -3.246845 0.89525056 1.3789121 7.1575193 -2.386749 1.8333685 -1.1830068 6.020501 4.77252 -1.6176372 1.0057347 5.621223 -2.2828004 -8.335556 -3.2152774 1.8758645 -2.9039884 -8.004773 4.6409082 -0.21527204 2.7564669 4.247073 0.23752934 1.0714922 1.4036996 -7.3261523 -2.3002737 3.4524817 -3.850614 -1.0717065 -2.2360182 -0.78751355 -6.1114583 0.9432811 4.0357704 -3.0639708 -0.36567888 1.5166667 -2.4292438 5.728314 4.9237285 -1.913855 6.472838 1.1431017 -0.37586725 6.5902977 -0.7167104 -1.935114 4.0872173 2.0197923 -1.8537948 1.8167806 -4.552154 -8.508866 0.5262835 -7.467003 -0.45970333 7.155552 -2.8362277 1.1815616 -5.9236603 3.827805 10.922914 0.75919557 -3.534632 -1.701967 -0.08611908 -2.9799721 0.25685152 1.7833722 -0.9552586 1.4011976 -3.7983952 -4.49981 0.6911838 1.1198652 -4.1868973 4.4731784 2.326054 -2.6105394 1.1628544 1.8737122 5.416237 3.9563308 0.29955843 -5.3181586 -1.8321362 2.892456 -3.64182 3.1439478 -7.2692075 0.70304084 -6.6184077 -3.844442 3.534653 -7.401783 1.1506455 -0.6015906 1.6166527 -0.3140201 2.741812 3.2719417 -1.8365188 3.277949 11.7201605 7.9288087 -4.076581 4.2047143 5.257128 1.1449864 -1.1276811 -8.293422 -4.3766093 -4.2897186 5.5485907 5.987711 -5.4306474 4.373787 0.46471417 4.6596212 0.047896177 3.4115055 0.6279868 5.4554505 -4.338792 2.2663736 -5.564315 2.2086134 -0.11152608 3.3532593 5.7111216	Demethylsulochrin(2-) is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the ortho-phenolic groups of demethylsulochrin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a demethylsulochrin(1-).
73917	-0.5018164 1.7782305 -0.3259208 -2.1202397 -1.4831482 -3.161462 -0.73144066 0.8140522 -0.81286603 0.87670034 1.1764872 -2.4333146 0.49409276 -0.051243603 -0.5611122 -1.9788296 2.0973558 0.40273213 -3.6120796 1.9477543 -0.7732723 -1.6178783 0.05792816 -2.9964833 -1.0761197 0.23078388 0.5106961 2.5562432 -1.6927742 -2.7992525 -0.7248248 -1.7235914 0.58672523 3.6014159 1.3560004 2.2534542 -1.2128383 3.8258765 0.9729381 3.1764367 -1.2151009 0.68812335 -0.028112948 -1.3536325 -3.299618 -0.5957663 -0.40354115 0.8691498 -0.5499934 2.4851327 2.233253 0.3897673 1.5682148 2.9304242 1.3501601 0.06544057 0.53986865 -1.1579425 -0.50699234 -1.3275447 -0.26496583 -2.8155167 0.4559509 3.4230318 -1.1373656 -0.051343262 1.1005657 0.5197575 2.3476589 0.29674548 0.89731133 2.187218 -2.2367704 0.9501534 -1.000107 -1.686315 -2.6922789 1.7943218 0.56469333 2.023022 -1.907485 -2.6393065 -1.166671 2.0277646 1.7170563 -0.76844054 -1.1012057 1.3703933 2.649649 -1.2493144 -0.46019858 1.9369057 1.5590647 2.0935397 0.329445 0.41826618 1.3408549 -0.643592 0.7144475 -0.4815335 0.90130144 -0.90134645 -2.3705175 -2.056084 -2.2305183 1.2515712 -0.65924895 -2.1502583 0.34642667 2.7016644 -1.1484224 -0.072631374 -3.1286101 -0.3107329 -0.2895681 0.19953375 0.79634553 1.3556808 0.3282245 1.634758 2.278192 0.30927423 -1.3939908 -0.83035994 1.1456532 -3.7206795 2.9659612 2.2595248 -0.038267225 1.8928881 2.8746738 -0.75548667 -2.3124084 2.0593548 2.535411 0.20229602 0.32212096 1.4861255 5.904248 1.6578674 -1.9072027 0.084019825 -1.0923601 1.6555414 3.939277 -5.2392297 -2.0484662 2.5634 -2.365426 1.5143378 0.8520365 -0.13344859 -3.7663891 1.1231853 -0.48579288 1.141404 3.1417582 3.0969718 5.2004123 -1.5009727 -5.837819 0.54560006 -1.2092023 -2.080578 1.3444693 -1.8937982 4.3642316 3.3047872 -3.3140488 1.798156 1.8337799 2.3320072 0.5801104 1.3146216 -0.21654586 -0.45488414 4.7504773 3.0459316 -2.627254 -2.934392 2.0225682 -1.0177181 -2.3936524 1.446725 2.5835629 0.8603126 -2.8536756 1.1271564 0.9044914 2.4093726 2.1982028 3.1117687 1.1056762 -1.2344656 -0.9024659 -0.07443774 2.9938214 1.945422 1.2836635 -0.15820286 -3.085956 0.38178807 1.3297554 2.941493 -0.50314665 -1.2135899 1.242934 1.5695257 1.1643909 2.147363 -0.5583695 0.65816927 0.55226386 -2.8477428 2.2605107 -0.5955273 -3.139309 -1.1544136 3.301832 0.1404453 -0.24000028 2.2809343 -2.609703 2.9236972 -4.7391906 0.69951946 -0.29300094 2.6422942 -2.37705 0.715978 1.4056013 1.1554937 -2.7254922 -2.4411228 0.5017446 1.5518104 3.0161216 -0.19290996 -2.072228 -0.4642662 0.12723504 0.5607582 -0.3358376 -0.23179321 0.08251357 -1.8892368 0.78717154 -0.1700948 -1.7919909 0.5759325 2.712539 -0.2952851 -1.4891119 -0.64008456 0.5956168 -0.18790737 2.511793 -1.5944861 -1.0690945 -1.7294091 0.5368216 -3.3023584 -0.2706585 -0.32430476 0.7248019 0.2959366 0.22383195 -1.2075777 1.580698 -1.8706222 -1.7131398 -0.23836291 3.0078158 2.4974308 1.2403698 2.1228545 -1.2874364 -1.1969086 0.14003807 -0.9222108 -3.7827177 0.8820487 -0.3761994 -0.5423584 2.3349266 0.04304334 1.2479722 -0.9148217 2.6586761 -0.038759857 4.3956556 -0.29754436 3.193816 -1.0517333 0.20247602 -2.9099967 0.99832577 -0.5999912 2.6424778 3.0744338	Monomethyl glutaric acid is a dicarboxylic acid monoester that the monomethyl ester of glutaric acid. It has a role as a human urinary metabolite. It derives from a glutaric acid.
170300	-3.20934 9.025407 -6.558494 -4.30543 3.8381562 -14.112778 -12.366355 7.896305 -3.258214 5.5104303 11.701325 -14.84996 -1.002269 17.929108 9.457299 -7.218988 2.0613854 0.48145092 -17.99611 6.7110963 -11.487144 -4.128515 -0.2214031 -9.429998 1.2876725 -1.5217022 -2.6488366 10.630084 -8.122533 -6.4670753 -3.7712872 2.7477927 4.3432884 9.391895 -0.27431536 9.891737 0.5237777 5.7579007 1.4783764 -3.9090507 -0.827306 4.097459 3.7408879 -4.958442 -5.098586 -2.7279136 16.402443 -6.877876 -1.0921481 9.873883 9.271312 2.0995145 7.4715853 9.14258 -3.5758433 1.9690466 -9.353879 -6.756526 -8.375594 -2.3170376 0.09313556 0.124835536 -1.8263996 -1.117069 -8.227178 3.1629977 -0.78241765 4.0065975 -2.9036903 6.6195555 5.004679 -1.4729156 -2.2980251 -0.93344533 -4.3456707 -3.552459 -10.284169 14.272407 16.830698 14.781419 6.200723 -7.814157 2.9883065 2.7039137 -3.6951609 0.10966394 -2.4278128 -0.46951836 11.901325 -6.247105 -3.157817 -13.006086 -4.027161 0.51252484 3.458579 2.2744532 5.603229 -2.5450277 -9.985734 5.1245923 -10.542705 -6.584411 -12.10713 0.27713522 7.870151 0.0042914003 -1.966409 -6.895879 4.6549516 4.004457 -13.9620285 -3.7615104 -5.0728836 -8.887167 11.838527 -4.7465615 8.795677 4.1809826 1.206461 16.026365 7.392968 -2.1898599 -11.7608 -7.647598 15.656891 -6.243506 13.262778 5.5050855 -1.248191 4.4584455 8.3027315 0.651227 -11.243114 3.0148613 11.485866 5.1889057 -0.41563043 -10.327029 3.9336967 11.42109 -7.0498996 -3.4356184 -2.054319 5.4713893 17.765556 -7.5815067 -7.8811617 5.13872 -11.472891 0.7565388 17.924208 -11.888976 -16.551077 0.38063094 -4.485155 -0.73688734 6.72139 0.74073654 0.37597203 -11.314384 2.258544 -1.4342384 -12.11661 -1.1090013 10.356681 -6.026796 15.021517 5.3400784 -5.37277 -6.296502 2.7710605 -2.1463928 12.654734 -3.7024813 4.3356495 -2.968352 10.207612 2.4920583 -4.787744 2.191793 9.410425 3.3624392 -6.959155 -3.5073571 6.5101786 2.2576785 -10.5233755 6.393667 -1.3615526 -1.6711054 14.572435 -1.597289 0.85592836 -1.0250342 -8.725918 -7.762223 3.900024 -2.3033056 -2.9306755 -4.3541665 1.6952206 -19.662579 5.205174 6.26827 1.6923889 7.980401 -1.2158165 -4.1692057 14.919821 7.0467362 -5.292384 15.543975 2.9411237 9.202766 9.049535 5.01122 -0.74497944 5.1888247 -4.9569864 -7.3655634 -0.2316373 -19.154747 -13.925098 -4.1163588 -9.817322 -2.791692 13.824524 -4.257144 7.9137115 -6.708581 2.5354495 19.716434 4.40712 -5.3419685 -5.2675266 0.4771707 -0.115573086 1.2263639 1.5303493 -1.5874003 1.420347 -11.588853 -7.1942616 1.8779353 -4.2191606 -4.6616316 11.648998 -2.5452662 -7.924714 1.1932609 1.3762704 10.770887 10.680587 -1.3911805 -9.165332 -0.74110734 5.2384763 -5.365244 1.8794717 -13.704179 0.10730851 -5.577233 -9.197567 11.0745535 -12.01347 -2.778717 -3.1861787 2.2347755 -1.585036 10.648866 4.5211835 -2.3105605 0.82100856 16.61732 20.408329 -9.022038 7.5020494 6.3385816 4.3573575 -2.9627872 -12.818019 -13.862568 -4.29063 15.360632 9.987103 -9.071003 9.805011 -2.1092117 11.311427 -0.10570299 4.661294 -0.7410929 12.398778 -7.0892906 0.9628298 -6.284076 2.2839487 3.1844215 1.7862725 6.1963468	Bathocuproine disulfonic acid is a phenanthroline that consists of 1,10-phenanthroline bearing two methyl groups at position 2 and 9 as well as two 4-sulfophenyl groups at positions 4 and 7. It has a role as a chelator. It is a member of phenanthrolines and an arenesulfonic acid. It derives from a hydride of a 1,10-phenanthroline.
107297	-1.9086592 2.2049167 -3.43458 2.1730847 -2.018206 -0.46613675 -0.34359092 -0.30390197 0.3408238 -0.108326 -1.2855563 -1.9205198 -0.53455496 2.4634871 -1.8020346 0.69647825 1.075119 2.0301287 -2.8586757 0.2291014 -2.6182902 -1.6920949 -0.8231715 -0.7023083 -1.7296369 0.8767323 -0.8032752 1.1396413 -1.0378208 -1.0316532 -0.6524563 -0.7945237 1.9298711 2.2464285 2.4579997 0.78365695 -1.6959225 -1.7603254 -2.1041641 -0.06946317 1.2915295 0.2767588 -1.8509828 -1.0391254 -1.6774644 -1.4351624 0.54958487 1.4976977 0.6470894 0.35347104 0.8490137 -0.9641508 1.3937492 1.1375061 0.024914872 0.17153342 0.04377018 -0.71880877 -1.527539 0.38939893 0.03723216 1.2816086 0.17097059 1.3702451 -1.5262586 -0.1379105 2.404582 4.35922 0.07142952 -0.7604448 -0.0055414215 2.258621 -2.428868 -2.4063358 1.8839753 -2.741848 -2.4434836 2.398926 3.0385802 2.8529506 -0.07246615 -2.2565956 0.8234448 3.2931566 0.22566208 -0.5175731 1.7315502 -0.24281006 3.7238226 -2.803484 -0.522098 -0.41972032 -0.0611633 0.9472897 -3.1781983 3.4684882 -0.13456532 -0.22206134 -0.3470258 -0.45020425 -0.6923017 -2.3836372 -3.6914823 -0.73387164 4.53836 -0.503557 0.17265381 -1.096933 -1.2921834 3.789003 -2.1608667 -2.2327619 -1.9784088 -0.4168798 3.1442971 -0.86042553 0.92642796 -1.1973825 2.2404175 2.1370077 0.7000664 -0.7460965 -4.121105 -1.7739478 3.1918192 -3.0174444 5.598521 1.0587677 0.3846758 4.213695 2.6960225 -1.928458 -3.0033734 1.8793089 5.536922 0.6064194 3.0267158 0.63486457 1.9708467 3.9315276 -0.3533178 -2.3874848 -0.13165931 3.79681 2.4758997 0.7480367 -1.0037082 2.4611065 -1.9090986 -1.1483858 -0.08367006 0.17751846 -6.8554325 -0.4535761 -0.10156528 -2.6098177 4.8429427 -0.03715788 1.0882242 -3.0828156 -0.98896 1.99844 -5.505637 -0.4666996 1.0718821 -2.2428658 3.2614613 2.0308363 -1.6728163 -2.5769145 -1.5308683 1.9580318 1.5887989 -1.7072837 -0.04287204 -1.9422562 0.08156371 3.4949646 0.3575145 1.9379852 -0.30660245 -0.18828651 -1.8569937 -2.082396 2.5437672 -3.290919 -0.21727057 2.626073 2.5608256 -0.7883007 2.5527804 3.1616197 2.2371097 -1.029931 -1.8596498 1.193929 1.3601117 -0.38910225 -1.0272008 -0.024583958 -0.0823005 -3.423006 2.332423 3.3979576 0.64781165 2.3319583 0.52981395 -2.1740186 0.15691167 0.45688987 2.1881127 1.2776996 1.4973164 0.021926977 3.0925019 0.6459892 1.4426847 -0.6642942 -2.553719 -0.08735198 2.1029282 -4.129113 -1.0023295 -1.2686896 -3.164284 -2.5887222 0.38718277 -2.5515652 -0.8069379 -1.6439768 -0.9913551 0.5550566 1.3526303 -0.2565162 0.051094845 -0.7837527 1.6765234 -0.10863031 1.9287493 -0.9843638 0.40927702 -3.573969 -2.1775544 0.50617397 -0.25767845 -1.9544876 1.7878335 0.67288435 0.86141884 -0.16110897 4.5211086 1.4958935 -1.5537407 2.1540773 -2.1351027 1.6429949 2.8716476 -3.1064057 0.516441 -0.34577528 -1.8759964 -1.7206612 -4.300147 0.73846996 -3.34808 -0.093375385 0.2363448 0.26395276 2.3228264 0.811063 0.99465257 -1.3505179 -1.0199897 1.691809 1.0902592 -1.6020935 0.959592 -0.104161695 -1.2644327 -2.646834 -4.600195 -1.7416135 -1.9387268 1.7533652 2.4846787 -2.9369621 -2.3716054 0.58653057 3.6583638 0.24673209 -0.85822445 -2.3574984 3.8009274 -1.257372 0.07389553 -1.584967 1.2349908 -1.5035541 -0.42662936 0.67897874	3-methylpiperazine-2,5-dione is a member of the class of 2,5-diketopiperazines that is piperazine substituted by oxo groups at positions 2 and 5, and by a methyl group at position 3. It has a role as a Penicillium metabolite.
91860473	-2.0944595 7.728008 3.6057596 -1.1061242 -0.62641954 -16.215855 0.58905214 -0.53943783 8.737158 2.6619968 -0.6992536 -4.524641 -8.294545 6.109612 3.1709263 -1.1828964 3.7522862 -5.7605295 -20.010443 9.142937 -5.2424045 -11.387005 -8.673471 -4.5944147 -6.924436 2.82081 1.7804066 4.8140388 1.3764652 -4.4081683 2.5991971 -2.452407 1.7492468 6.8464413 13.855492 0.28657192 -4.159521 7.920664 0.7222377 -0.061997876 -9.391743 2.0648997 -1.7083838 0.37494177 -2.783831 -0.034757044 -1.0032891 6.111396 -1.7370803 16.785946 5.263065 -2.0106592 7.3358445 0.34787187 10.296773 0.76973695 -2.1283863 8.097199 -2.7863657 -1.9425592 2.9191823 -6.6923256 1.604517 5.736587 -4.117406 -1.1883235 4.2952557 3.689121 -1.4582675 -5.6497808 0.39218673 4.5270967 -5.9632683 3.0221279 0.2623195 -4.531336 -11.455199 9.428591 -0.6366263 2.0205803 -6.723188 -5.6865444 -3.128925 1.9914796 4.4021187 -1.913242 8.207193 2.6341577 7.201564 -2.6032987 -0.34519702 -2.167447 -1.0522461 1.311557 -0.32991654 -2.5863013 5.5667043 2.8531356 -0.42427826 -2.3940816 7.450693 -0.693636 -10.646217 -1.2172575 8.184791 3.044574 -0.96875477 4.373894 1.4378237 2.2313323 -5.3470535 3.754026 3.577565 -2.3631284 11.722186 -7.5292854 -5.082869 3.8868713 8.382931 5.8423357 6.777408 3.152683 -10.62958 -2.9811237 3.99783 -14.13483 11.154236 7.3677955 -10.175321 5.4492097 -0.13355409 3.336473 -8.875787 11.41558 17.31954 2.7582324 3.943076 -2.2755146 12.299169 9.658903 -6.809504 -0.08835426 4.0614204 3.8057752 17.011015 -6.010512 -5.9131947 11.812321 -9.457029 1.613058 7.0385947 3.321282 -8.101237 2.8330216 -0.043174833 5.025026 14.978453 8.125977 14.241011 -3.904187 -12.854901 0.76328766 -6.135344 -0.8623006 4.522712 -1.5707288 22.043716 4.0210266 -6.7015405 0.52820235 5.513584 8.338304 6.207304 -2.8199978 -2.9827409 1.9286832 10.524432 10.143379 -2.8951387 -0.8679925 -8.828289 0.5394094 -8.54812 0.4705579 1.495494 -2.9732914 3.8956788 -5.901432 3.5985544 -0.106879875 5.2045937 4.95888 1.4091352 5.4781284 0.8553422 6.4696417 2.459351 1.5388964 1.6328382 1.1782093 1.883709 -0.16377486 4.949865 9.977809 5.222973 -1.012084 -2.2412028 -0.63501334 -0.15862893 5.9386554 3.1985297 -1.1560595 -6.2334642 -2.391602 -4.281066 6.1928067 -1.6845623 0.9310607 4.561361 -5.583316 -1.5467148 -1.8499393 0.39655495 8.853405 -4.4516187 -8.2169695 -7.110979 2.621276 2.9963002 3.1919472 0.8493334 2.2365272 2.5993605 1.8876716 -1.0435655 -0.54329234 8.881796 0.46336728 -10.835918 -5.427148 -3.492003 -2.3872936 -1.3325559 -1.0727237 8.701874 2.1677516 0.2896936 -5.3089204 -2.1424208 -1.3109629 3.7329867 3.096048 -5.3077707 5.1426697 6.190838 5.7353444 0.5375297 -11.7791815 -5.453042 3.814545 -5.894504 -4.8501863 3.05982 0.25466868 1.7586235 -3.1409044 6.1574755 2.9063225 7.34791 -1.6162703 1.1775008 0.9342031 -1.4192101 -0.33477998 12.68403 13.08898 -0.7292535 -5.678658 5.147087 4.750946 0.94607186 -1.9559898 1.6963226 0.27751863 8.719595 -6.633051 -6.119001 -2.7586672 9.984626 3.0776455 2.660816 -4.9099913 14.534786 -2.3449152 2.6057446 -12.022306 -1.9590765 -3.7693586 6.583301 3.426448	Beta-D-Galf-(1->3)-alpha-D-Galp is a glycosylgalactose consisting of beta-D-galactofuranose and alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-D-galactose and a beta-D-galactofuranose.
90658132	8.902073 20.445007 7.033289 -8.157505 6.0050087 -23.476173 -5.2854953 15.684151 3.3461876 14.730688 19.048851 -13.775381 -0.34450987 7.6170673 5.99853 -11.394738 6.0369525 0.25839958 -31.648336 11.784179 -20.926928 -18.07049 -17.79936 -17.270523 -17.40772 8.208466 4.361759 18.71832 -9.031467 -16.188728 -1.4701582 -3.6455767 1.3704902 15.822325 20.910023 9.290878 3.729605 19.863121 -0.1802893 6.3157673 -13.233502 -2.3363984 -3.689375 -8.231479 -17.91371 2.3218653 8.639094 -0.5654114 -4.5328946 7.230147 23.61424 -0.28673798 14.834377 11.409343 18.43379 -6.5501113 2.8929086 -2.315606 -9.285269 -12.5119505 5.979039 -13.187467 8.228283 14.924927 -1.932184 -0.23735157 7.980894 1.0832026 5.975561 -0.21449128 1.2804052 6.736125 -19.985401 6.8229895 -2.195582 2.9583073 -18.69377 8.525677 6.7137756 5.7058573 -8.734366 -10.552252 -0.909342 9.157016 2.7806704 -2.526967 12.007662 8.306285 17.134995 -9.854762 -3.6186447 0.18776041 7.684499 2.3823276 -8.51853 0.67717826 14.887959 -1.5209321 6.1205554 3.984536 10.288355 8.580573 -11.132819 -1.4122089 -4.538294 -2.318118 1.0021615 -2.4593635 8.557944 22.578716 -18.95812 -4.671056 -13.895488 -3.421392 14.657504 1.0971913 -4.1964884 1.1209317 15.179886 13.8954 21.570364 -3.2317383 -23.161758 -0.607773 13.27908 -26.342352 29.246061 17.93558 -2.4554973 22.197033 14.620383 -1.735465 -17.789337 18.458937 24.974463 1.4146016 8.734863 -0.48094493 27.694418 15.8232155 -0.8019796 -6.0073576 4.16925 16.970478 27.60277 -24.442966 -4.7112913 27.356264 -22.619982 2.3890758 13.843299 1.305325 -23.925093 1.5323114 -5.4449043 4.7872615 17.077663 21.1788 24.233807 -10.972584 -15.384209 4.074718 -20.14972 -11.679217 10.804458 -11.897602 26.22954 13.390866 -19.169058 0.19869661 7.1740317 13.768198 10.662698 -6.290884 1.362964 -6.3460073 24.934313 10.261862 0.14551473 -6.8918276 1.8615702 0.22907698 -7.6274085 -3.1236756 12.4611025 0.6805346 -3.8276947 -3.2607868 4.161199 0.7941829 14.144597 14.938559 2.3475368 -3.2209015 -6.9162793 5.504925 3.8939164 -2.7328014 -1.9984422 -1.18591 -9.212011 -10.591378 11.296233 17.113247 3.0226183 3.2339518 3.100875 -3.7619803 13.657256 12.777311 1.3264354 3.1530762 1.6169068 1.6147176 0.18728065 9.783091 -4.1456947 5.485772 14.060226 -0.7907554 -3.1380706 -5.9820323 -10.046584 7.803204 -19.24268 -9.477813 -5.0638275 -0.9773616 -0.16978723 -1.4953048 -0.49456304 13.130963 -5.4360924 -7.7441597 2.502605 1.6285679 19.953724 -5.8678193 -3.0833452 -5.620319 7.129102 -0.3007251 -0.73023874 -7.5332766 12.593743 -0.20798975 3.075593 -5.7294593 -4.3702173 1.4328808 15.342894 7.6899495 5.724614 0.1196983 -1.5230436 6.9078894 6.948373 -19.16631 -6.375566 -5.7528286 0.2963352 -8.866175 -3.9029834 -4.617057 7.5183325 -3.413529 6.6795382 3.1148539 11.728448 -6.6074967 -0.9833186 5.8006563 14.414165 0.12351984 21.327242 6.8375297 -0.5059137 -12.606195 2.2485523 2.3295536 1.1389858 -5.734213 -10.00355 0.86878943 14.925992 -6.5899916 0.032219782 -8.796571 8.848155 -3.046117 18.000595 1.2851326 15.264694 -6.61845 5.3247514 -16.593473 -2.8450963 9.677937 5.870402 8.03113	Cis-3-octenoyl-CoA(4-) is a cis-3-enoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-3-octenoyl-CoA; major species at pH 7.3. It is a cis-3-enoyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a cis-3-octenoyl-CoA.
23278142	-0.91953754 1.6254308 0.19523251 -1.9944553 -0.8310662 -0.5131825 -1.7302101 1.6398911 0.13550079 1.5779058 3.2863488 -3.350056 1.3699682 5.356081 2.4827483 -1.6519862 1.8265276 0.029178768 -5.4929543 1.640385 -2.7803698 -2.7990737 -2.2471843 -3.4977005 -0.17935327 1.3077359 0.13894868 4.3459463 -1.4712137 -0.9293466 0.008685935 -1.8836954 2.2293477 2.00666 2.3429964 2.1220517 0.25262514 2.167019 0.7175747 -0.485486 -1.1449442 -3.3334396 -0.24693915 -3.5014184 -0.83269423 0.6228412 3.5620995 -0.65832895 0.060459152 4.201827 2.5547872 -1.7558213 2.8914921 2.4426904 0.962309 -0.16032788 -1.48176 -1.9387927 -2.7252157 -0.5189222 -1.4681693 -1.486382 0.52858555 1.4484245 -0.44913113 0.49492884 -1.161988 1.2546799 -0.9982897 1.084785 0.62555915 0.7158176 -1.5165473 -1.7914023 -1.2646773 -0.5255438 -1.977947 3.4513113 3.2028453 3.4519906 -0.030801766 -1.6473901 0.5681933 0.346605 -0.319852 -0.505387 2.1727781 -0.051181942 3.6378872 -0.3241477 -1.0047543 -0.29134464 0.80016935 -1.3837348 -0.43815625 1.5908351 0.34617576 1.8064758 -2.119701 -0.5502745 1.5435237 -2.8762712 -4.476219 -1.4564092 1.5366911 -0.2657827 2.121612 -0.4781191 1.4267545 -0.72874165 -1.099762 -0.8601798 -1.5266635 -1.4228494 2.954927 -2.2853007 1.4833342 -1.7005559 1.2041658 3.8199952 2.8055491 0.36940783 -3.7962723 -0.8402207 1.4520959 -3.7573829 3.4749084 0.55664474 -0.28809652 1.9675585 3.0921526 0.47467324 -3.9972987 0.42646432 4.3193393 1.7201796 1.0602105 -0.90128505 5.548673 3.5220685 -3.3469048 -0.13968295 0.1276645 2.8269153 3.55679 -3.9004261 -0.606204 2.1970923 -4.6190977 1.9152063 2.5802095 -0.057123587 -8.27828 -0.32774818 -1.5109129 0.5044317 5.070928 2.4820654 1.2078623 -2.336844 -1.8881457 1.2722853 -1.6854793 -2.7259853 3.272824 -2.5715675 4.428227 2.5284271 -0.8341096 1.0555863 -0.53455335 1.1466511 2.3952494 -1.8061317 0.38715938 -1.2493773 2.788592 1.2087002 -1.2643931 -1.1567887 2.5639913 -0.8993905 -1.9650773 -2.124085 2.2436905 -2.6612642 -2.4706278 1.9081473 1.1230154 1.2044996 3.5445924 3.8975415 -1.7310255 0.44621974 -3.0973558 0.4255954 -0.85628223 -1.8427591 0.63664037 -0.40427434 -0.20551524 -3.368721 2.7012346 2.013933 -1.4260447 -0.49617094 -0.019407108 -0.6945338 2.4773903 2.494974 -1.1413267 4.054077 1.3988189 -0.53341365 0.93274087 -0.73560643 -1.3347974 3.1148458 1.8010452 -1.374803 1.0601635 -2.3126855 -1.8382653 1.6122137 -4.2543864 -1.402775 2.369174 -2.5402887 0.61658144 -2.1069138 0.53733337 3.1596344 0.25338054 -1.3145899 0.5842257 -0.62769896 0.41614866 0.012101434 1.1223885 1.390177 1.348963 -2.4803007 -1.4421449 -0.8214081 0.9036325 -0.89192456 0.36600518 1.1228346 -1.6088907 1.8687992 0.7960581 2.367186 2.2150166 1.4500722 -0.5084261 -1.9521165 1.3576901 -5.3430634 1.0007257 -2.4754436 0.021990001 -2.360446 -1.587054 0.8182644 -2.094605 0.5874133 1.4379975 0.9321871 1.8048378 2.1384678 0.5815917 1.0352869 0.7784636 3.4095023 4.63102 -2.543356 2.533143 2.4407825 0.36942646 -0.94863886 -2.5396585 -3.1589298 -4.7125564 1.6567954 4.6038218 -3.4480803 0.34792522 1.2112665 3.2791684 0.37700966 1.6465325 0.6344042 3.068225 -2.1068068 0.7227017 -2.68183 0.59428954 0.31374305 1.7994841 0.6620971	Pyridoxamine(2+) is a pyridinium ion obtained by protonation of both nitrogens of pyridoxamine. It is a conjugate acid of a pyridoxaminium(1+).
71464624	-0.60379416 9.375745 4.1847363 -1.5172349 1.6370189 -23.423254 -0.17243567 1.1417042 11.013487 6.5738344 2.3308146 -7.0548964 -11.538344 5.6299515 5.1169767 -2.93579 3.5485208 -7.0721755 -26.011377 12.444075 -9.934241 -15.440355 -13.722815 -5.411834 -9.606142 6.2647333 1.9938473 7.2415395 2.108305 -6.326895 2.8729622 -3.9205146 1.8322103 11.316744 22.162806 -3.2712054 -6.57411 11.9675865 2.4839103 -1.2693753 -14.593848 0.33459622 -3.392066 1.0755261 -4.2249455 0.3561315 -0.41961548 7.21066 -2.6245027 24.422916 11.718709 -6.067289 13.058153 1.4272158 17.595867 -1.1015146 -5.7681704 8.355427 -7.5345654 -0.73264295 5.5568895 -7.88439 -0.7870672 8.385512 -8.431461 -0.15647012 3.5549033 5.376822 -0.3588106 -7.407639 0.109999076 5.5455065 -11.850525 3.8394558 -0.34734046 -6.692222 -20.818426 12.857831 -0.42820054 6.8987856 -11.888772 -9.316595 -5.1315794 5.862693 5.2443824 -5.092903 11.980028 3.1581802 8.2836075 -1.857548 0.19044593 1.1204336 -2.2924807 3.0334294 -6.25901 -5.5804696 7.997174 2.0236287 1.1085709 -7.8584113 11.255771 -1.0252446 -15.797199 -0.89446104 13.59859 2.4498322 1.2264299 -2.111548 1.0648352 4.2320557 -8.165376 5.2018795 4.5309153 1.8242315 21.014566 -11.275547 -1.8912435 3.7502038 15.126311 7.236655 13.209863 2.4064655 -15.553337 -4.236156 6.66606 -23.686607 20.175814 9.049127 -13.178513 6.64375 2.6295624 4.9009266 -12.605869 17.307209 23.779764 5.8389993 8.856544 -4.27605 15.823361 14.840058 -7.126628 -1.6772754 4.928771 5.5417824 23.496664 -4.711685 -5.600465 18.94023 -14.549606 3.0839584 11.531823 8.418482 -12.220406 -0.16515745 0.23351637 7.826397 23.189762 10.433528 19.43087 -4.715259 -21.156649 1.3757876 -8.372405 0.18494482 6.330339 -6.4589467 30.44592 8.784261 -15.560789 0.84047234 8.326912 13.017939 8.2245455 -3.6754813 -1.3325748 0.45823961 12.362885 12.825791 -1.0825872 -3.6310873 -11.072063 4.2006073 -10.217741 -1.8771064 1.0020738 -6.9963784 2.755452 -10.338652 6.6877494 0.7909045 7.3032837 9.947386 0.94611144 8.402604 -3.9383225 8.8646345 1.110672 1.0736009 4.132385 5.6991715 -1.7657963 -1.9664277 6.6138415 14.241144 6.5896754 -0.77713335 -1.4304191 2.245205 -0.34370524 11.445714 2.298486 -3.2738237 -8.806821 -5.2325163 -6.842893 9.053182 -1.2443652 0.23103788 5.5688725 -7.7034707 -1.9729973 -2.2085848 1.2470134 10.713959 -5.2536774 -12.627429 -14.199705 0.05783682 1.3689588 7.131863 -0.0023528412 2.95159 2.5890691 4.3346343 -0.35799202 1.6712612 14.83364 -1.2592285 -11.365219 -4.0239816 -2.0791163 -2.0429864 -2.0963445 -1.9468261 7.511577 -0.71807 -2.3205018 -6.168917 -4.995416 -2.8812032 4.666392 2.064572 -7.0453753 9.419963 9.885696 12.285876 -0.81897354 -23.05185 -2.9362605 6.498101 -7.0222335 -4.475025 2.8499267 -4.4607425 3.9481006 -3.7567422 7.392764 6.90735 11.9714575 1.2583383 -1.3352047 1.0801072 1.5021738 -0.73777986 17.283203 11.3369665 0.51749146 -9.766887 5.6027894 5.4169807 3.0052834 -6.303972 -0.24780704 0.03961303 11.5827 -12.331678 -7.6972537 -5.6159654 12.990151 3.7123551 4.2920303 -8.703592 18.7778 -2.7720532 3.5952017 -18.659054 -2.238007 -6.8200893 8.962838 4.483513	6''-O-carbamoylkanamycin A(4+) is an organic cation obtained by protonation of the four amino groups of 6''-O-carbamoylkanamycin A. It is an organic cation and an ammonium ion derivative. It derives from a kanamycin A(4+). It is a conjugate acid of a 6''-O-carbamoylkanamycin A.
15461303	-1.5678337 3.0876358 -2.5028539 -1.1042475 -0.6199188 -5.997073 -8.299474 -0.060271956 -2.1682882 3.9540007 6.495258 -4.3264413 -1.170744 5.1965065 -1.9224172 -1.3231658 6.390355 -1.7050127 -11.605741 6.5815654 -9.199956 -0.6464267 1.0125145 -6.7380033 -3.898408 -2.4475994 1.623774 7.301621 -1.7410759 -3.369826 -2.7500412 0.7235465 1.6489974 7.9484043 1.1531433 2.353346 6.4332714 3.7681522 -0.77132213 -0.42873168 -3.9149122 0.37258023 1.9925526 -1.5515828 -6.6468573 -3.5920439 7.3695793 -4.4771585 -2.4476764 2.45217 7.7645345 5.230294 4.8807716 1.0340992 -2.6054423 3.9809315 -0.8507983 -3.699359 -3.7632015 -3.1274922 2.2831328 -0.7730113 0.49924406 2.4826758 -3.7719686 3.6879797 4.2707953 1.4339743 3.5468736 3.9607897 -0.92366445 5.499405 -1.8947008 0.041643858 -5.892456 -3.7746298 -3.9573088 4.431868 9.956837 6.746854 3.442485 -2.7977905 -1.331914 4.8668456 2.372964 -6.5036817 0.13138646 0.9075659 10.88155 0.76951873 -4.855381 -9.689646 -2.2792637 3.5612652 -0.92208254 2.427572 6.0633435 -3.575588 -6.177719 3.9989414 1.4124185 -1.5980444 -2.7631247 -0.42759177 -0.6872494 3.2270372 -2.4247131 -0.45311263 -1.547504 5.825232 -7.2030473 -1.8983209 0.28924072 -2.5816526 0.92442095 -2.5169034 -1.4680657 3.9087987 0.24262255 6.128099 4.1272545 -5.4369845 -5.1900177 -5.2369485 3.5674253 -5.734344 11.788131 5.734495 0.38923797 5.11117 7.7341866 -4.065048 -10.437069 7.042499 6.5494504 2.6249108 0.99468046 -4.2716665 2.6902316 3.9965446 -3.0231164 1.1813415 3.622376 5.6292953 9.570726 -9.08972 -6.463102 6.6904283 -5.32907 1.1277374 2.664707 -7.1823134 -1.926957 3.5465603 0.5778778 -1.9036211 3.8565867 2.858369 0.3739216 -2.5768087 -1.5361232 -1.223897 -3.7023537 0.5818494 -2.381163 -6.725382 11.214018 1.7959452 -4.6325364 -4.358899 -3.0793867 0.45610532 9.021987 -1.1148314 5.5660396 -5.648262 8.023457 2.8412015 -5.168786 -0.8383869 8.345295 4.096594 -2.2846296 -1.439811 5.8816195 2.0656626 -7.9145827 3.003744 3.7361467 3.5534828 12.63188 4.098939 1.7615209 -5.8587356 -1.8270706 -3.5176513 4.814802 0.59783924 -0.83686745 2.588539 0.98414814 -4.6644855 3.6258574 4.3237276 0.40449697 3.4321284 -1.8502892 -1.5097104 5.8953757 5.5230484 -3.5604842 5.017897 0.34338322 3.4835393 8.35087 4.900979 -4.4563856 3.4016798 -4.672677 -0.44082287 4.2964773 -4.72538 -7.999794 -5.120753 -5.357312 -0.92883795 1.6313484 0.41488653 2.156837 2.5899878 2.9709544 13.503611 0.38365608 -1.2112744 -0.243796 4.5432663 -1.43898 3.6331716 -0.14843765 -1.4380969 1.6477914 -3.6014616 -1.9807905 4.2325025 -2.7820518 -1.7932513 7.317436 2.3679268 -8.951091 -0.04132788 2.24781 7.476461 9.842079 0.35045236 -9.051704 1.9291804 4.0123024 -6.8251476 3.7109158 -3.6956635 -2.1558611 -0.24535346 -2.8698523 -0.5492526 -5.264289 -4.972084 1.9409692 1.5954088 3.6080055 1.5030568 3.5173392 -3.4446263 2.5834782 10.331425 14.754309 -6.218996 1.025448 2.8040903 -1.20046 -4.4238153 -11.75033 -4.806618 -8.91784 5.4074717 5.2909184 -3.6108613 -1.1658034 -5.1841474 3.636864 2.89896 7.826617 1.6236261 8.468279 -4.699911 1.6876386 -8.946109 -0.3164184 5.7979856 4.7194767 5.489931	2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione is a beta-diketone and nitrile resulting from the the degradation of the isoxazole ring of isoxaflutole. The active herbicide of the proherbicide isoxaflutole. It has a role as a herbicide, an agrochemical and an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a sulfone, an aromatic ketone, a member of cyclopropanes, a member of (trifluoromethyl)benzenes, a nitrile and a beta-diketone.
128861	-2.588945 2.1654654 -1.5013872 -4.0398703 1.4593766 -8.869822 -5.114741 2.161734 -1.6700871 0.64760727 8.201054 -8.828457 1.954883 12.745961 9.69704 1.7558166 5.8923254 0.56523424 -12.628681 5.0099983 -3.7786808 -7.2712464 2.970812 -7.1564913 3.737757 -0.19205979 -0.37674183 8.4311695 -3.1181126 -1.1148915 -0.815771 -0.7898129 4.9310665 3.693448 -0.70083904 3.7277093 0.2898825 1.7133641 1.1902639 -2.8738947 -2.583225 0.5218926 -0.36264938 -7.532835 3.32008 -1.1199409 9.212474 -4.2914248 2.8369336 9.984347 6.0965357 1.0486342 2.8548925 4.1398873 -2.4134817 3.4682655 -8.895437 -2.9854248 -2.4441526 -1.2678273 -4.259873 -4.000141 -2.0281954 1.3994042 -0.33807567 -2.4705234 1.2143546 1.9304107 -2.9956489 5.1654205 5.819471 -1.2433878 -0.39651278 1.0570873 -3.6827216 -5.3350677 -7.4070883 11.359087 9.535317 7.0949774 2.2885861 -4.7120547 -0.47659957 -0.8305504 1.3362057 -1.6413275 -0.28706244 -3.4862454 11.225358 -4.1809072 -0.39541396 -8.768496 -0.7481859 -0.56526375 3.038211 1.9709945 1.8268263 1.0465786 -7.177678 1.2227026 2.0422459 -8.386258 -9.291412 -2.9543061 6.7741113 0.7306356 -1.7288431 -2.9736583 3.5208144 -4.103321 -5.9347353 -2.2281115 -2.4489107 -0.41602612 9.32872 -5.859232 1.783168 -1.9121042 2.7577543 8.359603 4.905683 0.07327675 -6.6628213 -2.8404195 9.045081 -6.6010504 3.3806965 7.334801 -5.8566213 1.0144999 1.4111892 1.539827 -8.971497 -2.618675 11.821447 7.316034 -3.0491743 -6.298955 5.356539 7.6296806 -4.209487 -2.0882704 -2.1303744 4.991208 11.797459 -8.338204 -1.5260446 -0.29850376 -7.1810503 1.336899 10.104634 -3.34894 -15.474668 3.4662106 -4.5298047 4.74771 7.1044054 1.3393139 -2.344327 -8.640735 -1.992908 0.7442378 -0.2942255 -3.6347957 9.778488 -3.2406664 11.878237 3.7023737 -0.61377645 -5.84098 -0.8353049 2.9446557 7.801347 -2.8758948 2.315782 -0.36680743 4.924323 0.13436693 -4.6999445 4.2571406 4.406721 -3.4920459 -10.905807 -4.0539823 4.5799594 -2.4361978 -5.785846 2.9159894 -1.2502458 2.7458992 5.711558 -0.694905 1.1361529 0.9176012 -8.908031 -0.5411505 4.8353543 -3.0538461 -2.3377073 -3.3659036 3.0570848 -10.030797 3.3242939 1.3499101 -1.8671217 -1.5247283 -2.0865111 -1.5613481 5.8922143 2.0065281 -1.8058636 7.722493 -0.2114043 -0.34683624 3.9828262 0.33055204 -1.637701 5.2813654 -0.57331145 -4.93811 2.2561145 -8.574163 -5.2898707 -1.7947509 -6.0328975 -1.6548183 7.2659693 -3.396795 1.4538958 -6.0901318 5.0604844 9.472316 3.5309286 -1.787557 -5.3108935 -0.80896735 -3.5705898 2.2191095 -0.10186161 -3.555597 1.2608413 -6.6344914 -5.3385754 0.39455086 3.12576 -1.4948905 1.9888235 -1.2417859 -1.7943574 2.536715 0.43422174 7.2668266 2.9872658 2.8697941 -4.016042 -0.7426499 2.4981148 -7.0693583 1.5118228 -5.9972773 -0.022415739 -5.8383527 -5.506294 4.381626 -8.780356 0.37456214 0.13807516 1.1012995 0.59991944 5.936194 4.0523896 -3.2675285 -1.6706064 13.0707445 8.839806 -2.2730846 4.862196 6.49853 3.6130128 0.06711054 -8.437695 -7.404178 -4.254143 6.2577 6.86277 -6.3105297 4.54779 -0.81864023 7.4778066 2.2414687 0.22454092 0.7617482 6.243567 -1.5170943 2.4184563 -4.3021326 4.2972617 -4.3234444 3.3872154 2.746942	Cyanidin cation is an anthocyanidin cation that is flavylium substituted at positions 3, 3', 4', 5 and 7 by hydroxy groups. It has a role as a metabolite, a neuroprotective agent and an antioxidant. It is a conjugate acid of a cyanidin(1-).
15103	-0.760822 1.1350417 -1.4545506 -1.6790086 -0.2214809 -2.7405875 0.29280815 1.7601397 -1.6843619 0.8474191 1.221746 -4.9970565 0.2655346 0.006232012 -1.2090495 -1.476917 -1.0865033 -0.32787284 -4.393651 2.3927827 -3.04884 -2.3301933 -2.1993392 -2.7284646 -1.3029883 1.941572 -0.2082465 0.9078483 -1.6533425 -2.799001 -0.042196326 -0.8273795 1.3235767 2.9550114 2.2940016 1.4771477 -1.5112357 2.2469661 0.80508447 3.033728 -0.9957039 -0.4521755 -1.3225067 0.09119074 -3.906074 1.0388895 -0.4850583 0.9003761 -1.7289369 1.9614105 1.4157177 0.4791777 -0.39556566 1.4202505 1.7393035 -0.0036299694 0.59833217 0.17794654 -0.31419334 -1.8224266 -1.2131109 -2.7225962 3.3037925 3.7544355 -2.344322 2.1350336 1.1289612 1.321 -0.8892132 0.9991984 1.0586106 2.243082 -2.944445 -0.2933538 -1.5477239 -0.051070973 -0.8104459 0.04279551 -0.2292173 2.2402563 -2.8295126 -0.8135358 -0.58109695 2.6425467 1.3145635 -1.8149687 0.65769905 1.7272472 1.9744458 0.42360657 -0.66412246 0.103982314 -0.30045503 1.2434425 -0.6237935 0.9845872 0.45434946 -0.9846888 -1.2146285 0.61261314 2.1864238 1.5411285 -1.287948 -1.1133847 -1.1064945 -0.9717852 -0.105820686 1.3435228 -0.56619596 1.4059559 -0.91223913 -1.1023606 -2.5346563 -0.32944447 -0.210584 -0.702183 1.7218294 1.1546903 1.751645 2.6404724 0.6606766 0.31121242 -2.7720273 -0.00412336 -0.1622283 -1.2579385 3.43015 3.2823734 -0.6940532 -0.47057053 3.6798031 0.20631889 -1.5653921 1.3667233 2.3611066 -0.9556186 -0.5355369 0.7662247 5.2758303 -1.0307199 -0.95165557 0.45949265 1.5873346 2.4644492 3.9170568 -3.9501314 -1.8373641 2.547005 -2.4265316 1.0232443 0.3880745 -0.6586687 -3.0403235 0.95488435 0.09943381 0.9570513 3.1111593 2.4728405 1.9301819 -0.14316274 -1.8493279 0.5788134 -0.96140236 -2.2275238 0.4339288 -2.8214192 4.002912 1.9385767 -0.5378728 -0.022047754 -0.8914621 1.6594099 0.7456222 -0.17550676 -0.25735873 -1.134997 5.704367 1.9922839 -2.9778218 -4.7272534 2.1190994 -1.3282981 -2.181413 -0.41566396 3.760148 1.9710243 -1.7518308 -0.9222115 2.497548 1.4941833 3.593182 3.4484837 0.6042388 -2.7019114 -1.2225885 0.9913958 0.30326718 1.0249126 1.1424909 -1.5012908 -2.6002817 -0.38685963 1.2783347 0.7256995 0.009898547 -1.0152795 1.3155023 -0.04710542 2.217125 1.3017063 0.5721412 1.2122165 -0.010191418 0.061121732 1.6909636 1.1297609 -2.2227175 0.61802554 2.7110736 -0.28336006 -1.2740588 1.097503 -1.8754097 1.6127576 -5.2262135 0.2724838 -2.8975627 -0.025918394 -2.9221103 2.6069918 -0.51477295 2.459772 -2.519882 -2.0447521 1.535012 0.9913352 1.8223107 -0.49034482 -0.27692083 -0.98521215 0.29454774 -0.06858447 0.49003989 -0.19233552 0.007649161 -1.575666 -0.77639765 -1.2495704 -2.0031002 0.6364107 2.2563124 1.5089526 -0.49688014 2.440922 -1.0008035 0.6242386 2.4870863 -3.233389 0.46261922 0.39884537 -0.33452934 -2.357769 -0.39284545 -0.70157003 1.806296 0.4511871 3.4288425 0.7512074 2.4158175 -1.4417965 -1.6512697 0.40823534 1.4716157 1.3174059 2.670909 -0.3242994 -0.23587939 0.0763834 -0.44555387 -1.3902829 -2.3248289 -1.1226206 -0.5379567 0.45150402 3.1648548 -1.0105573 0.22058295 0.58457893 1.6412529 -0.19130911 4.6060505 -1.2708776 1.4937997 -2.116639 -1.4415118 -3.0195587 -0.056060888 1.0206462 2.171741 1.0838363	Selenomethionine is a selenoamino acid that is the selenium analogue of methionine. It has a role as a plant metabolite. It is a member of selenomethionines and a selenoamino acid.
91825675	6.576791 21.587708 4.610795 -6.667036 6.6292286 -24.587242 -3.6462655 15.033232 3.6630108 14.541923 16.976469 -14.66888 0.45404762 9.157465 6.2392883 -8.468204 8.747484 0.46286696 -34.78061 14.637655 -19.121248 -17.728363 -18.433475 -17.71415 -17.030624 7.736759 4.364262 19.808563 -8.089087 -15.025662 -0.13856344 -0.9304217 2.9571795 16.552765 21.574743 9.144007 3.6180315 20.384222 0.42458817 4.1675854 -11.993618 -0.7759584 -5.2499347 -8.13664 -20.42378 0.77532995 7.5516367 0.3653473 -2.5778408 10.461199 21.401213 0.63824373 13.35761 12.373484 18.321203 -6.3077903 2.35449 -0.72806865 -8.054659 -14.181699 4.4769077 -14.074864 11.008838 19.413855 -4.3122115 -0.5263546 5.782142 1.4832857 6.17775 2.1162415 1.3442504 7.0472965 -21.767225 9.371806 -0.6057339 3.6642838 -18.280134 11.252807 6.261163 6.3853254 -8.91835 -8.907412 -0.093441926 11.4052925 2.1999178 -2.7965596 11.875542 6.088968 18.321123 -12.320407 -3.8697495 -0.9475026 9.3341875 3.2794485 -6.518939 -0.6757434 14.298316 -2.5195882 6.748897 3.8106399 11.027234 9.151019 -12.843804 -1.8907034 -2.550541 -1.2362219 1.6767205 0.16632135 8.137937 23.319803 -18.451883 -3.8099048 -14.288363 -3.9190538 12.947429 -2.354102 -4.472241 3.6389656 14.462764 15.116492 19.561718 -0.96814686 -24.057604 -0.36681178 13.003803 -25.106972 29.896746 17.357124 -4.8646936 22.72388 15.202257 -0.6508502 -18.761826 19.973385 28.19227 -0.41469574 8.539406 0.50519174 29.149769 17.439915 -2.069773 -5.0888214 4.9083447 17.272371 28.81882 -25.62282 -7.9417825 27.854538 -25.336689 3.9691901 15.68827 -0.10787033 -25.594255 4.7556505 -8.161476 6.230526 19.690018 22.308413 26.767878 -12.877209 -16.529408 2.326767 -22.72543 -10.626131 10.253096 -10.696241 30.598091 13.907086 -16.48192 -1.0249782 7.037364 13.596701 12.362157 -5.5803165 1.2221148 -5.625492 26.828075 9.92743 -3.7001579 -5.0173244 1.6153722 -2.1032944 -7.55187 -1.6459997 17.050528 2.3789122 -2.6706748 -5.007979 3.5192602 -0.46155503 15.62624 13.863546 3.778356 -5.4550905 -3.9425097 9.09759 4.143835 -2.5277405 -1.367137 -1.3954521 -8.013345 -10.178696 12.815001 15.650916 3.3420718 2.2538254 2.612682 -4.717542 12.216346 12.617475 3.6033976 5.182099 2.271084 1.2475295 2.3796804 11.494366 -5.99861 6.8764677 14.053393 -2.3506737 -4.640284 -6.346158 -9.305299 9.337323 -19.877462 -8.8618 -7.641271 1.3449671 0.4004959 -1.074725 0.9064437 12.537226 -7.135664 -6.34846 -0.43981305 1.9069268 19.666243 -4.632079 -5.3090725 -6.4159813 5.200781 -0.08688741 -0.7937394 -5.4253526 11.845257 -1.2518929 1.1297096 -9.062227 -5.010163 1.3408972 16.018337 8.0355835 4.824445 1.2503822 -1.4136438 6.8510923 6.609011 -21.086254 -7.4025807 -4.216323 -2.3572757 -10.419901 -6.032973 -3.7683547 6.972663 -3.478268 10.251308 1.673033 10.849416 -7.01308 -1.2113059 5.1713257 12.701265 -1.848608 21.129347 8.510574 -3.9749787 -12.773899 1.968384 0.8193253 -0.057900935 -4.9171553 -8.789758 1.159819 13.865973 -8.098992 0.42393386 -7.5145044 10.585762 -3.3800948 15.368098 -4.095846 15.944296 -6.05859 3.7167368 -17.590881 -1.5606091 8.7689085 6.802119 7.8224187	(3E)-nonenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E)-nonenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-nonenoyl-CoA(4-).
71098	-1.2590181 2.5067053 -1.5042984 -2.8775053 1.002788 -5.4606557 -2.0291035 2.46009 -3.1112986 0.8935941 3.2748618 -5.3100348 1.2370851 2.7769406 1.0297458 -1.118919 0.03313434 0.38519764 -6.3968678 3.0162604 -3.7604935 -3.2570891 -0.85600114 -4.6630106 0.7321743 0.47711006 -0.23311868 2.6735091 -2.344711 -2.6842566 -0.4755367 -1.4742947 2.303617 1.7672526 0.043342546 2.5245786 0.43725005 1.5751141 0.6553298 2.2038295 -2.0486434 0.87985253 0.7986007 -2.1769476 -2.9224653 -0.8752737 2.6952558 -0.40179136 -1.5672585 3.268546 3.2231598 1.5777996 0.04016851 2.1014566 -0.21356717 0.116719544 -1.5581481 -2.0479631 -1.3743154 -0.75476694 -2.2772532 -1.6286377 1.3750778 2.196996 -2.051914 2.0819695 0.6649137 0.39517054 -1.1609774 2.2406833 1.0905452 2.2444632 -1.4112022 0.6977082 -1.8552375 -1.2872258 -2.0971363 2.7486362 2.001314 3.9602506 -0.88425744 -2.3597453 0.29005998 0.5099005 0.6610079 -1.537646 0.7734257 0.49363285 3.6843293 -0.9094398 -0.35835332 -2.895671 -0.96613854 1.1166728 0.080147356 0.70558065 0.26283795 -0.22469682 -4.8959618 0.07741972 0.77123046 -0.7803012 -3.3934574 -2.5224998 2.015618 -0.20145217 -0.19636135 -1.2401948 0.35390097 0.05874285 -1.7759018 -3.0513554 -2.961838 -0.8586776 2.5118647 -2.093364 3.5976555 0.93591493 1.3636659 3.3669314 -0.034625113 0.059076823 -4.1864533 -0.83908826 3.5579634 -2.8446422 2.5647318 5.2439914 -0.16241615 -0.67782176 4.1564837 1.3243939 -3.7649672 0.86715204 4.2405467 1.3591361 -1.7498434 -1.6335481 4.197519 0.6093698 -0.79957557 0.22494489 0.5626838 3.053525 7.1474857 -5.304637 -1.3743994 1.7946651 -3.7086895 1.6169547 4.862856 -2.6708994 -6.2135096 1.1397932 -1.4398843 1.6195947 3.8076358 1.5991721 0.8894511 -3.1611266 -1.9797213 -0.2510757 -1.0602342 -2.923368 2.7155242 -2.9914262 7.7313843 2.09945 -1.1982201 -1.9503685 -0.72853637 1.1322106 3.4451447 -0.54367065 0.7436422 -1.891588 5.959186 0.6371952 -4.85689 -2.6018534 4.7229667 -1.670954 -5.146725 -0.66274476 3.9482222 1.6578393 -3.3392131 0.044641227 0.39379275 1.2800608 5.120049 0.82577294 1.0055838 -2.6997669 -3.2781482 0.4651868 1.4940517 0.7986295 0.12544073 -2.0186834 -1.8413119 -4.882912 0.7554054 0.97546685 0.5657412 -0.41998678 1.219098 -0.6417865 4.1186485 2.0154958 0.28613803 3.1052802 0.59589314 0.60655856 2.5243065 1.2433224 -3.2233152 1.1791078 1.5867633 -1.8637234 -0.16237035 -2.9954267 -4.0162206 0.41346008 -5.8329797 0.60951555 0.9789156 -0.47920436 -2.1515756 0.1273455 1.0393449 5.625255 -0.74475735 -1.9608877 -1.0007979 0.70360005 -0.22899935 0.27269292 0.35730198 -0.9825107 0.38572726 -1.5160917 -0.84054136 0.34524173 0.29466516 -2.8729942 0.2718779 -0.9160588 -2.6991768 1.4518837 1.9373071 3.8352225 -0.31690356 1.1030055 -2.85734 0.18122928 3.0527155 -3.5454488 0.32075357 -2.0175097 -0.62027717 -2.9845996 -2.1840541 1.3155284 -2.277339 -0.55535 1.552483 0.8268137 1.7134913 0.98816603 -0.32069105 -0.22834024 0.5496377 4.551833 5.7502685 -1.9897537 1.0700006 2.236287 -0.5641313 -0.59333515 -4.2955313 -4.209185 -1.8134404 3.5538554 3.7954292 -2.3583627 2.6024423 0.40102133 3.5953913 -0.16792406 3.7138603 -0.607396 3.6355045 -1.9419003 -0.348292 -3.1786475 1.4932384 -0.44037685 1.6512724 2.2984607	D-tyrosine is an optically active form of tyrosine having D-configuration. It has a role as an Escherichia coli metabolite. It is a tyrosine and a D-alpha-amino acid. It is a conjugate base of a D-tyrosinium. It is a conjugate acid of a D-tyrosinate(1-). It is an enantiomer of a L-tyrosine. It is a tautomer of a D-tyrosine zwitterion.
71627178	12.361911 23.364693 9.03184 -22.303772 8.73912 -22.729462 -9.73225 23.498745 -12.283272 11.787096 23.469416 -25.68679 3.5749009 -12.64113 -6.947626 -14.944732 -4.522321 20.119045 -34.439945 0.024513409 -22.674498 -13.595141 -1.2073429 -40.882236 -12.687118 23.392647 -0.61249346 28.196829 -22.600561 -21.022488 2.2178547 -17.429697 -6.611288 20.049404 24.68225 18.795141 -16.254513 47.92011 -7.1611123 22.796772 -12.993435 -25.467915 -5.598662 -14.718404 -35.962627 -0.07643891 -5.7163043 12.26921 -5.1370997 19.312204 30.185608 12.251003 20.389093 18.959137 21.780306 -25.658228 6.550819 -6.573235 -5.2210565 -12.621235 -5.0503235 -37.03364 7.71128 41.566593 17.731895 2.8349009 2.8674078 -5.840353 17.655535 -2.6666167 -1.0750827 -0.8621607 -21.252558 21.821146 -9.345316 1.6391169 -10.723489 20.473629 6.5187583 10.374591 -22.937635 -8.935432 -1.2985206 20.202463 6.7405434 -1.3593094 18.036901 18.996805 43.636253 -20.448996 7.1411014 20.641695 18.223076 -3.409435 -3.2458036 -1.411243 14.8979645 -5.2028804 22.50034 24.594282 22.492859 18.262308 -18.173498 -3.530561 -33.43886 10.929501 8.058539 -0.62976867 11.318713 34.507576 -16.667095 13.471958 -28.765114 -2.7246869 9.194324 3.1256518 -8.88733 7.776917 22.144365 27.221457 41.611076 10.262503 -31.411478 -3.976183 15.446221 -51.882736 30.936111 40.35792 8.288657 26.690184 39.288193 -21.029278 -16.032 19.467749 29.049307 -6.875395 16.955963 12.485584 48.448174 2.4280057 -21.920094 0.31878933 -2.866351 16.809256 43.310745 -52.856083 -13.521283 44.16037 -29.817547 6.399033 16.291416 4.2661 -25.827688 5.601408 -17.577917 16.089914 26.360813 41.741207 52.962345 -4.3934174 -36.956554 6.4913034 -25.348196 -25.545794 27.083553 -1.2313284 27.6642 30.562725 -23.654585 25.428345 20.014608 32.041904 -3.7690127 0.7064159 -10.140873 -5.793316 52.237404 19.733143 -36.1511 -44.608887 4.409636 5.484004 -18.231905 3.2455182 23.411106 16.00582 -4.4952602 4.686537 19.269714 28.119946 9.592343 48.631874 -6.742449 -2.046549 -5.761141 2.4448051 6.334106 23.154266 11.263808 4.755203 -31.862898 -7.1522527 15.163846 18.591194 9.458041 -20.865923 3.4901395 2.9511123 2.2736144 9.646083 -15.643302 -6.2414103 15.133694 -28.34124 -4.1927 -0.34736043 -23.49009 -4.3339825 38.507717 -9.57263 -12.990649 18.178646 -19.509813 18.426804 -62.96848 3.1559238 -18.217283 2.701496 -21.876041 22.781666 3.4997597 13.359047 -20.86269 -19.976353 5.5473843 3.1574824 45.49267 -0.63350827 -15.658524 2.5246582 0.47871637 -7.8300138 12.410936 -12.372335 17.004223 8.565362 8.479838 -7.413079 -9.2688265 25.12676 20.34186 -2.5746787 -3.2194803 1.8859932 4.8291445 -7.1089754 18.695667 -31.797705 -20.473907 -11.834626 9.439191 -20.12606 2.9192734 -17.42221 26.234018 -4.854706 0.18588701 -19.733356 26.300646 -15.030564 -16.459774 -7.8101883 10.431023 4.192292 11.835507 43.454655 -13.833121 -26.082289 24.649075 -9.389732 -10.259141 -9.428253 -15.480866 -9.205438 33.47605 9.95894 7.9406533 -8.493197 20.283998 13.696626 33.366768 7.695663 24.157686 -5.3986897 16.791088 -26.886238 11.863023 0.09392972 15.870437 21.63158	12-aminolauroyl tripalmitoyl cardiolipin diammonium salt is the ammonium salt formed from association of two ammonium cations with the dianion of 12-aminolauroyl tripalmitoyl cardiolipin. It is an ammonium salt and an organic ammonium salt. It contains a 12-aminolauroyl tripalmitoyl cardiolipin(2-).
52952531	-2.835469 5.950569 -0.06258243 -3.3626432 0.30761302 -17.854668 -4.801932 3.508018 5.3076267 2.598755 7.5711765 -10.386595 -3.648556 14.703224 9.399975 -2.1194139 7.9579215 -3.770978 -22.421885 9.548945 -5.722252 -12.85877 -4.6250095 -8.564483 -1.6711076 -1.353926 -0.040822957 10.6811905 -2.254363 -4.6150527 0.2843535 -1.80459 5.3576326 6.483537 8.412757 3.6850443 -1.360867 6.6967235 3.2065578 -2.28922 -5.163654 4.685242 -1.3179204 -7.3162384 1.1639295 -2.3272343 7.5883546 -0.45936435 2.3728967 16.379257 9.559208 -1.2230185 6.0803766 5.2441635 4.2761936 1.9721018 -8.069906 -1.768119 -4.9356365 -2.009082 -1.9271063 -5.1371646 -1.6436267 3.5020924 -4.197298 0.4858613 2.941201 2.5812857 -1.8846811 2.105308 3.8768373 1.2997832 -4.7614393 3.6610448 -2.7336257 -7.498553 -14.664614 16.120804 7.669619 8.635488 -2.8763528 -7.894083 -1.7370834 1.3110286 3.080181 -2.0612595 3.5260007 -1.4229121 13.645191 -6.3529043 -1.9862176 -8.096594 -1.3224584 1.3376882 1.0489416 -2.3263323 5.998289 1.4372773 -5.7607336 -1.4038347 3.2023454 -8.259709 -13.280965 -2.644571 9.002432 4.101261 -0.7019009 -4.917844 3.6589742 0.43364373 -7.716762 0.6720823 -1.4286541 -1.5971793 14.39245 -8.716341 -0.3108493 0.8089413 7.75191 11.684714 7.6496754 1.940519 -9.67118 -5.073984 10.59537 -15.285255 11.414717 9.843187 -9.583357 5.674042 3.544924 3.4046416 -13.317562 7.4162807 19.910738 8.260026 0.25717068 -5.6201186 10.360767 14.0034275 -6.583366 -2.6940315 -1.2854171 8.099561 20.984865 -10.984815 -3.897823 7.3009906 -11.507437 0.86860365 12.842952 -2.0611556 -18.869255 4.103201 -4.571383 5.468213 13.336266 5.5405107 8.830855 -10.787501 -10.7131195 1.0763532 -4.9942555 -5.3587832 11.959569 -3.9612615 23.715385 8.476064 -7.3642373 -4.108732 4.2001224 8.328528 10.303151 -2.6730683 -0.036249682 -1.1418617 10.143496 6.1728635 -5.9239206 2.2156436 0.6160243 -1.2145767 -14.393854 -3.088048 3.9227629 -3.4778802 -5.586627 0.5009066 0.26029986 0.86762285 9.794109 1.4786992 1.9687943 3.6178265 -6.5120826 1.3760368 5.956961 -1.106897 -2.0254393 -1.2879145 1.0277419 -10.23908 4.5209346 8.946766 1.3125478 -1.0856918 -1.9814806 -1.460923 5.298748 6.023303 -1.4895726 4.2821903 -3.1862288 -2.2300758 2.2710907 5.7108684 -2.3535335 4.1143417 0.8712162 -6.4338727 -0.0027389983 -8.442627 -6.994018 1.2681947 -7.7992287 -4.933059 4.2428613 -1.0139121 4.4145784 -2.9685378 4.6713605 11.0145035 4.0422673 -1.865458 -5.779545 -0.010205969 2.7372768 0.7837452 -6.7010903 -5.585986 -0.65443 -5.9246454 -5.2620425 -0.673597 5.6034966 -1.6834332 4.3734937 -3.2435 -4.716451 0.8209176 2.3815806 7.900706 0.013399839 2.2120998 -1.4424381 2.7215998 2.7586062 -12.108457 -0.8837222 -5.470979 -3.7096996 -8.051656 -4.053354 4.2432647 -8.037063 -2.0780406 1.1971962 2.5868857 4.6234794 4.3301287 5.0252337 -2.8279505 -0.33558953 12.980625 16.298286 3.9447708 3.722597 1.6873053 4.992859 1.0342121 -9.408459 -8.698644 -4.835454 6.9691916 8.862662 -9.05585 2.0138826 -2.1982212 12.804397 4.04667 3.4983482 -1.2461096 15.197578 -2.7366862 4.1682935 -11.832536 1.8097835 -4.438297 5.484005 5.6566143	2''-acetylastragalin is a kaempferol O-glucoside that is the 2''-acetyl derivative of astragalin (kaempferol 3-O-glucoside). Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a trypanocidal drug and a plant metabolite. It is a trihydroxyflavone, an acetate ester, a beta-D-glucoside, a monosaccharide derivative and a kaempferol O-glucoside. It derives from a kaempferol 3-O-beta-D-glucoside.
52922420	7.23353 11.892189 4.928591 -12.969095 6.2793856 -11.342899 -6.6561093 10.464802 -10.822979 8.848166 17.202751 -15.056384 5.060321 -0.71575236 -1.333988 -9.795685 -0.8487979 12.110435 -23.297905 0.74744725 -9.0486355 -8.410517 -0.083197206 -22.211393 -9.673621 14.471117 -0.3563364 20.992903 -12.452283 -14.125987 0.69565094 -11.278028 -4.7334623 10.646848 18.342346 13.236974 -7.666215 29.591118 -2.8493042 12.9663 -5.036244 -16.595865 -4.3852773 -7.588438 -22.15377 2.3270738 -0.50703764 4.4161124 -2.0939121 8.859666 18.171974 5.8558493 14.513403 8.930079 12.322565 -16.032026 1.7367123 -2.917324 -2.2592225 -8.870239 -1.915193 -21.802708 3.1894157 25.295525 10.000861 3.4451385 1.1733577 -4.2607455 11.202275 -8.130737 0.49601388 -1.2897002 -11.695512 12.050193 -2.9657276 4.2304935 -8.535943 13.450467 4.7923346 6.501032 -12.09888 -2.2043674 0.5439591 14.235734 3.11118 -0.577589 8.544453 7.610571 25.787827 -12.792116 2.5901346 11.283 14.830452 -4.1757126 -3.2108366 -0.46127775 7.890182 -0.9489271 12.443666 13.906115 11.9209385 9.069022 -9.003999 -1.4225768 -21.867464 9.069779 3.5500288 -3.0321364 9.510778 21.704388 -12.009164 7.21825 -20.752747 -4.192535 5.4540453 6.204176 -6.6995068 8.313331 12.792208 17.334719 26.924435 4.273777 -12.013282 -0.08688426 10.793053 -38.96075 20.428461 26.994514 1.4818213 18.812681 22.935658 -15.324097 -10.11388 9.52916 16.37434 -2.833029 10.326618 5.5046487 28.717289 3.4722738 -12.849783 2.6820607 0.7681588 9.0442 24.987411 -31.711264 -6.7407713 25.098408 -18.724354 1.9473441 7.0952454 0.37596864 -19.66479 4.3372874 -10.448554 9.342937 9.652015 23.333939 33.090786 -3.7634306 -21.356922 8.910972 -12.942611 -15.220022 18.49148 -0.23887311 11.361151 21.645798 -11.362556 16.03903 12.546888 21.052328 -1.6911342 4.426644 -4.3408227 -1.1504924 32.51339 9.643787 -21.204554 -23.713373 2.6398308 4.8082323 -10.752075 -2.4775743 15.086501 8.638662 -7.217462 2.6823444 9.02393 16.201275 7.576144 29.244656 -3.1118488 -3.0819867 -0.011317104 2.5350032 4.603026 13.683033 8.664707 4.53877 -14.634162 -2.1171658 7.049441 6.14972 7.475092 -11.050995 1.8613439 -1.5188491 3.2730956 3.5123305 -10.697001 -1.7954115 9.391189 -18.205385 -1.2558761 -1.0812309 -9.524453 -2.4830115 21.482977 -6.526102 -7.7015743 14.196122 -12.55483 8.405786 -36.203335 2.602628 -12.689722 -0.55406576 -10.035998 12.599012 6.1730094 7.3383446 -9.816988 -12.883998 5.059795 1.9017062 25.434008 -2.2082245 -12.521067 -1.5321995 -2.028138 -3.3872128 7.4560294 -7.495976 6.9406686 6.5176244 2.7200863 -2.563754 -6.113947 17.206966 11.267261 1.6977903 -0.3246822 1.9048496 4.34463 -5.422435 13.032759 -14.787798 -13.9744425 -10.19258 7.1825957 -11.714496 -2.002398 -11.332154 15.93531 -0.06404744 2.9800858 -12.319249 15.741589 -7.308958 -11.448119 -5.441854 6.4289346 4.2399797 4.6979055 25.496895 -6.778707 -10.359644 15.033644 -8.957523 -7.9476123 -1.7100877 -9.675375 -2.680027 17.357834 9.531745 6.274348 -6.874571 11.950164 9.912044 18.059658 6.7796726 13.045215 -3.544538 11.727511 -13.703532 5.1377497 3.899521 7.7999015 11.211516	1-palmitoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoyl and (11Z,14Z)-eicosadienoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine 36:2. It derives from a hexadecanoic acid and an (11Z,14Z)-icosadienoic acid.
54581244	6.9496775 15.737058 3.4708452 -6.241733 -10.650207 -34.646652 -4.357035 -3.60978 23.89692 18.250694 11.775343 -15.422338 -18.347994 27.300146 13.126727 -1.1411227 29.320312 -16.331703 -46.467667 23.888468 -11.273301 -39.084335 -27.665527 -6.5013285 -27.276434 6.2938247 3.577005 31.973873 2.3805828 -15.344866 8.027114 -0.6993906 1.2489417 22.857172 43.056107 -2.6884086 -8.603632 21.962801 -5.65871 -1.7000604 -26.78004 14.771178 18.452885 -3.2639556 -6.903118 -3.995866 -0.6261515 8.201608 -6.607497 36.428535 21.177942 -16.908503 20.94803 2.8084342 24.730642 16.390337 -8.722703 27.346407 -9.05532 -4.2610717 17.746103 -22.281113 -5.8979883 32.003128 -16.97198 -7.4434576 11.212471 11.365115 3.4350955 -17.88594 -8.493847 8.89122 -27.289537 4.7483935 8.103903 -16.026342 -29.869091 33.62153 6.524602 12.1112385 -18.814922 -12.888866 -8.323922 17.400862 11.501342 -12.403075 13.468758 -5.330799 26.468533 -9.44987 4.7611694 -3.7732468 -6.516477 7.5736856 -6.639057 -0.79190564 13.47073 8.27202 -9.025945 -13.39769 18.231045 -18.337543 -27.666147 0.61454296 23.047049 17.132315 -12.138282 -15.109177 -3.6511815 19.758514 -20.931574 17.368742 10.1716585 -5.103228 33.345448 -22.56216 -7.5938573 7.438115 25.75409 23.754616 17.966202 10.44708 -18.562422 -9.645693 22.426287 -47.80309 35.399414 16.507534 -25.543129 21.474165 -0.37105498 5.693771 -32.375767 26.831966 45.171814 14.58785 13.718088 -1.2724015 36.621002 32.771286 -19.650908 0.6291349 6.2097216 10.9258795 34.230045 -25.056532 -22.509735 29.899035 -23.96842 2.2654536 3.281454 4.066952 -21.084948 8.337779 9.394038 8.4015045 32.852486 22.759235 39.839615 -14.537193 -36.396004 4.530267 -16.68923 -4.1960077 -10.375854 -2.1788366 56.82113 17.154179 -29.487074 -8.44953 16.668129 27.85311 11.796463 -0.52285296 -9.980675 -2.6938004 15.942947 27.80367 -7.8014355 0.92593986 -22.75037 8.983164 -28.924492 -1.3653369 8.955299 -4.9580374 -5.397279 -10.822642 7.971419 0.25371575 20.493393 15.691248 10.276997 1.5350564 9.804408 12.075887 16.37022 -0.75616217 6.941606 9.03808 5.6537557 4.7290998 15.179264 34.146248 12.43516 4.110725 8.125001 0.49584413 5.853004 21.728954 4.251134 -6.338694 -22.885094 -17.818895 -1.9045204 15.29327 -0.1479406 -5.0257783 7.925119 -4.4195056 4.443883 -9.562328 -9.471028 14.876423 -6.302825 -25.81336 -18.160189 11.332374 9.726477 16.494879 1.8692234 7.335144 8.868912 -3.0581346 0.09101681 7.033965 20.262768 -1.8413585 -26.06783 -24.577871 -13.112261 0.5557095 -8.757308 2.3088434 3.7767851 -0.3243523 -0.24745628 -0.49619576 -11.213056 -12.99053 6.002565 6.389621 -16.561512 9.200329 11.035019 24.938866 6.4892235 -28.59269 -4.5992546 7.965198 -24.246452 -6.8164463 -4.3860707 -3.174447 -2.612723 -13.358203 14.607731 7.4382763 21.284327 -7.0307245 3.069075 -2.4562013 -3.0320344 16.853308 30.631361 18.296711 -4.9224696 -6.089198 4.89331 1.9294356 -14.685151 -7.6766233 2.1564531 2.171969 11.240411 -21.193972 -25.174337 -7.5018516 29.31875 11.571342 15.99465 -12.567072 45.34103 4.4297743 -2.217492 -41.353897 -0.12559867 -13.035986 15.433077 14.9442425	Gordonoside I is a triterpenoid saponin that is 3,16,28-trihydroxyolean-12-en-22-yl (2Z)-2-methylbut-2-enoate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a triterpenoid saponin, a pentacyclic triterpenoid, a tetrasaccharide derivative and a beta-D-glucosiduronic acid. It derives from an angelic acid. It derives from a hydride of an oleanane.
5380905	-4.120801 1.6445954 -1.6469867 -2.2367291 0.08739178 -8.859459 -5.8442974 1.2538897 0.5019604 0.6823602 9.53935 -10.317231 -0.09007195 15.455634 8.856217 -0.028162705 6.336654 -0.27179402 -13.781474 7.164027 -3.261189 -6.142005 1.3306664 -6.0323386 1.4154936 -1.3336506 -1.8737735 9.3445425 -2.7667024 -1.7826717 0.9843191 -1.0195357 5.3077984 4.628918 1.3806581 4.7131414 -0.10467665 2.366013 2.0261762 -3.0202193 -0.3969805 2.8158164 -2.2531834 -8.459741 4.3557205 -4.300439 8.96199 -5.665597 3.727178 8.51247 6.644481 -1.3993251 3.0764477 5.0948677 -1.4279261 2.9645226 -6.5293694 -4.5688825 -3.9654746 -2.3228743 -4.2662663 -3.1924736 -3.0801013 2.960571 -0.28067482 -2.8531022 1.4900844 2.0533814 -1.0561254 5.634964 4.03051 -2.2046947 -0.78403175 1.8634979 -3.0283399 -5.0462866 -8.415656 13.280622 9.045605 8.727266 0.10124074 -5.61232 -0.35917902 -0.19705734 2.1280892 -1.0769691 -1.9726441 -3.9849677 12.377867 -4.4738555 -2.4331586 -7.2684445 0.46221095 -0.38910222 3.4777865 1.5592601 2.5941777 0.3730742 -3.890037 0.37897483 -0.13892275 -9.174997 -8.195612 -2.8592172 5.284969 3.1428313 0.13447537 -6.6222234 3.3216088 -1.044867 -5.736523 -1.5698179 -4.1436315 -0.29670614 8.561756 -4.43704 1.2361507 -1.9014655 3.0360053 7.4556556 5.6835732 0.7900968 -5.2251644 -2.4711258 8.959112 -8.309853 6.0076466 5.583003 -7.1471853 2.5394003 3.1456385 1.8227532 -9.27503 1.0725822 11.918399 6.511755 -1.8794367 -3.557752 4.208877 9.218587 -4.624609 -2.7186923 -3.583515 5.515731 11.572557 -7.717142 -1.423426 0.42562616 -6.2759366 0.9334526 9.117358 -3.1784837 -15.771632 3.8652177 -4.8556767 4.5018578 7.065825 0.9707825 0.81911665 -9.194332 -4.465767 0.5170787 -1.9511153 -3.8470411 12.095022 -3.855941 11.927449 6.3765435 -2.5389564 -4.502577 1.8135448 3.5086753 6.8155794 -2.8049343 2.2429938 -1.2390692 4.9914627 1.7576541 -4.885553 3.1097944 4.5182595 -2.0151894 -9.229516 -4.1817446 4.4021106 -3.132165 -6.7011585 4.415872 0.06813823 1.977629 4.5315742 -1.8504556 1.5734043 0.49002483 -7.126284 -0.6793686 3.8286312 -3.417204 -1.907535 -2.5412736 2.216622 -7.970502 2.9072237 3.3421135 -0.9101832 -0.62882495 -2.3018837 -1.7800565 4.698229 2.5889914 -3.2617564 6.25457 -0.009786591 -0.66445476 4.4458513 1.4677774 -1.1762233 6.242956 -1.4676664 -3.9967623 2.6745677 -8.974025 -5.881829 -1.69525 -6.5401053 -2.4787953 9.280863 -3.177925 1.9930564 -6.1176753 4.520136 10.608387 2.2124345 -3.1617508 -4.336244 -0.2388761 -2.698817 1.1709269 -0.99683726 -3.0886843 0.7032018 -6.0711117 -4.990073 -0.60757387 2.5957296 -1.6879816 4.341166 -1.079627 -2.985863 1.4769087 -0.1596592 6.0561814 5.2709265 0.5128843 -4.1237736 -1.1265042 2.255299 -7.0260773 2.0653117 -6.9240904 -1.2654185 -6.468958 -5.8880935 5.7145033 -7.7904606 -0.03275788 -1.4398804 0.8428389 0.4185641 5.96492 4.822853 -4.2851796 -0.17796637 11.626724 10.766142 -1.8783319 5.5165143 5.550988 3.732829 -1.5248017 -10.717265 -7.3291326 -7.368317 7.531578 6.920014 -5.820804 4.7660522 0.35053408 8.146833 1.7615496 0.626171 0.94424576 8.539619 -2.9282367 2.9662082 -4.687832 1.5542364 -2.7728438 2.7005394 5.5227623	Quercetin 3,4'-dimethyl ether is a dimethoxyflavone that is the 3,4'-dimethyl ether derivative of quercetin. Isolated from Combretum quadrangulare, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a quercetin.
70678985	1.2885883 7.9831567 0.94837964 1.1987718 0.33874497 -10.6700735 2.9371436 3.2241256 5.6677065 3.2116718 2.4660378 -3.9811978 -3.3332553 5.492731 2.1211236 -1.6380856 2.8804088 -2.1285477 -13.440677 8.242508 -5.591869 -8.185933 -8.177625 -2.077273 -7.6692433 1.3875711 -0.32882163 4.3364096 -0.24581887 -3.4830163 -0.45103112 1.0210623 2.1343052 5.0636287 9.832705 0.56194174 0.14260599 5.2969737 0.2639636 -1.8511018 -6.206472 3.7417028 -2.4962173 -1.9138354 -5.1066823 1.2929875 2.4963756 0.3350966 -0.833697 5.639601 6.554626 -2.0592825 4.042271 1.9519502 8.686515 -1.0113837 -1.6248177 1.7340475 -4.629051 -3.1260476 2.352088 -4.307204 3.191471 7.040766 -2.762989 1.1911885 1.0914489 1.4676867 2.208653 -2.2637749 0.16454223 3.9092877 -7.937009 3.8929682 1.5740412 -0.40527385 -8.783339 5.755673 -0.8725796 1.8718094 -2.5930738 -3.6440628 -2.130495 0.43271202 -0.55766904 -1.0358826 7.0241055 1.5575497 5.060805 -2.4572127 -1.6571568 -0.8417957 1.8256478 0.28182596 -2.4833105 -0.7794576 8.359346 -1.063171 3.1496348 -1.5266925 6.095796 2.5968292 -7.4011626 -1.1119328 1.594018 -0.3971909 1.4492596 -0.07839705 2.63886 4.9168224 -5.3522263 0.33814025 0.285693 -0.1391812 6.6978707 -2.7092059 -2.1032352 -0.2612378 5.3259764 2.9670956 5.377615 1.5425478 -10.935142 -0.3408398 2.2730808 -8.627213 9.120605 5.556797 -4.2860346 5.920038 2.2642643 2.303938 -6.9537306 7.5283275 11.876603 0.9018492 6.8898773 -0.72559977 8.408116 6.8043747 -1.5484878 0.5321457 0.14243817 2.905343 11.841884 -5.6180763 -3.5100524 10.450733 -7.333518 2.4897904 6.9284964 1.508323 -8.629162 0.13454899 -1.2522717 5.0503163 9.389239 7.4594173 9.085742 -3.4529917 -6.9051347 1.2871153 -7.9530215 -0.11456035 2.3976054 -3.8332295 14.892095 3.1924703 -6.4883733 -0.82621086 5.151209 7.0234423 5.3980985 -1.856963 -1.6950094 -0.6537769 9.224606 4.6320105 2.2222664 0.7809894 -4.3636403 0.8165197 -4.58855 -0.7096197 3.277531 -0.47398454 2.6984684 -3.7222838 0.8501889 -1.9869926 4.0560203 5.3128047 2.9496975 0.07412054 -0.07694061 4.580795 2.4621983 -0.48023704 -2.8025563 0.07276818 -3.4490948 -2.3987694 5.806728 6.6873236 4.254472 1.8456035 -1.2333059 0.5885439 2.1510437 7.0739136 2.198873 -0.476318 -3.9040217 -0.64090306 -1.9693888 3.3854668 -1.9198365 3.5445828 6.054747 -1.6993209 -3.8967042 -3.067139 -0.13337956 4.6525874 -2.3575902 -5.8849335 -4.9262056 0.6340632 1.178929 0.25150216 0.7297967 3.5977223 -0.3167695 1.5887544 -2.0042922 -0.4284937 6.2849946 -1.7563454 -5.199563 -3.0583878 -0.82667416 -0.6949359 -0.80392265 -1.0793538 5.5660024 -0.538758 -1.2861992 -3.748032 0.15435405 -2.0649374 1.770851 1.1940329 -0.86674166 2.2852895 2.740249 5.4556427 -1.2845536 -8.490188 -2.9163156 2.0720987 -3.6483324 -1.7843195 0.42164302 -0.54349446 3.2298937 -2.8436558 4.7020326 -0.4917195 2.6871812 -2.0520675 0.12008573 2.685764 2.9260705 -5.0824914 8.238388 6.84035 -1.076781 -7.117463 1.984392 2.2954712 3.560008 -4.182224 -3.2433217 -0.2037453 3.929873 -6.364261 -0.59137535 -2.9862502 3.9290833 -0.15957671 1.8730778 -5.083937 6.1951914 -2.38598 1.7233983 -4.9148717 -3.7038732 1.0610325 4.1402855 3.5710223	Alpha-D-ribose 1-methylphosphonate 5-phosphate is a ribose monophosphate that is alpha-D-ribose having a monophosphate group at position 5 as well as a methylphosphonate group at position 1. It is a ribose monophosphate and an organic phosphonate. It is a conjugate acid of an alpha-D-ribose 1-methylphosphonate 5-phosphate(3-).
10250053	1.0718632 5.947371 -4.5394926 1.1485279 -2.6928976 -7.037053 -6.559831 -0.48864424 2.3137457 8.217959 2.6372826 -4.725988 -3.1381283 14.569176 3.701858 -0.18332304 7.4476323 -1.331485 -16.308006 6.8241286 -6.55162 -13.760382 -6.470676 -0.58386844 -4.4291873 3.2347393 -1.0615679 10.202688 1.3489921 -7.919968 2.7173707 -4.256344 -0.8036628 6.9996634 12.211061 0.37170807 -2.4356635 6.4079857 -5.017004 -2.182879 -5.356599 4.4909263 6.1160893 -4.3905163 -1.136662 -5.823787 1.5106702 0.117213465 2.22971 11.010249 7.4683614 -4.713197 9.09212 0.96229917 5.201735 1.7062796 -2.4939475 1.1279601 -3.7866096 0.37255305 4.341771 -3.6885397 -2.3201416 8.683362 -1.6675787 -2.973969 3.392664 7.4736795 1.1160614 -5.8146996 -2.1704097 1.4905457 -7.9073954 -0.83703375 4.6091495 -5.5003715 -7.1167274 10.662423 3.9423609 5.0818806 -3.4170256 -1.8695627 3.0495074 5.963925 2.705865 -4.3919573 5.550483 -5.9040513 10.668378 -7.5118613 0.33513805 2.8177476 1.3770244 -0.44721138 -2.9971216 4.5623965 0.81089205 4.867177 0.7075321 -5.3178086 0.8298296 -7.278049 -8.55482 0.45622858 8.299996 3.7024267 -1.155866 -5.749655 -2.7779975 4.8773956 -7.176376 -1.6106584 -1.9328319 -2.7517521 9.117671 -5.1574893 2.136872 2.69415 7.191082 4.579478 6.0359406 1.2415981 -6.2255692 -2.295555 9.016774 -15.183515 13.384947 4.5762596 -5.4940596 8.931753 7.37904 3.0194368 -11.297906 6.7286005 14.584314 4.4697676 6.3302875 2.9113579 7.0641494 12.218316 -3.0124035 -1.8151382 -3.0706673 2.8192852 8.651324 -2.2824926 -4.1408286 7.127283 -8.610538 0.7138821 2.7018168 -1.4972916 -14.584993 2.4979196 -1.7231239 -3.552262 11.217995 3.6678731 8.488899 -7.0436244 -10.120205 2.7067695 -7.210823 -3.182559 2.8413637 -1.2523127 12.331734 7.454438 -10.48561 -1.7199228 4.3959985 10.4112425 2.9935994 2.5193443 -2.1704998 -2.5492027 4.150009 8.938628 -0.54926413 2.9046953 -1.8142918 4.4781775 -8.003522 -1.8934715 3.3808677 -6.422676 -4.62653 1.8099515 2.4184198 2.0069752 3.4094448 5.2623353 0.92184365 1.4617218 1.7332778 1.4917706 3.4247434 1.3254218 1.2686441 4.812999 1.9556286 -5.5545936 2.5028825 8.288638 2.5281165 3.5379162 -0.018724516 -4.0418663 0.6944413 3.3418586 2.7530565 1.3545434 0.9414925 -4.5994163 -0.49242467 4.258071 0.029534407 -1.477507 -2.5394099 -6.494729 0.32612175 -6.426537 -2.6545305 3.4579303 -5.4891415 -7.118736 -5.0601487 -0.6652172 0.74845624 -1.6641326 4.7037544 2.2623475 5.8486586 -2.8002234 -0.9902055 0.376276 6.881754 -0.75592387 -4.613611 -7.671539 -5.150567 -3.5125387 -4.009948 1.7338902 0.93254006 -1.4456246 2.6182828 -0.14347047 -2.5982935 -7.314923 6.0905704 4.6076803 -3.8429165 5.204603 4.407294 3.0217469 5.9130516 -6.058618 -3.933995 -0.68437904 -5.3486614 -0.384713 -7.8125343 -1.682785 -5.928167 -0.87956834 2.6310222 -4.098659 5.2168846 2.7508762 0.635494 -3.9476616 -1.3701817 -0.14315131 5.784386 -0.10696906 1.4486998 -0.583404 3.6526399 -1.7466035 -7.93588 -3.2482326 0.6239279 7.581827 5.7140946 -7.155729 -6.0028763 -1.9311774 9.132427 4.4728847 -2.5258613 -4.1236296 14.409903 -2.0467732 -1.562679 -11.226242 3.7022886 -5.048409 -1.8994367 7.6586313	Tylactone is a 16-membererd macrolide that is the aglycone of the antibiotic 5-O-beta-D-mycaminosyltylactone. It has a role as a metabolite. It is a macrolide, an enone and a diol.
23259927	-1.9801799 8.537371 -6.2940288 1.2136841 -3.6972098 -8.4960985 -9.609412 0.5551518 3.6112022 7.9836993 1.0863925 -3.7229729 -0.3619217 17.913233 5.960147 -0.85679877 11.761847 1.0921172 -17.131535 7.87388 -6.543447 -14.291423 -7.4831305 -2.495809 -5.0472093 1.71692 -1.163335 13.379606 -1.1909515 -9.069289 -1.3919405 -4.4961615 2.5064964 7.230152 11.272933 1.294629 0.7461662 6.6726694 -7.8589616 -0.59916365 -3.2337172 5.5294266 10.8412285 -7.656491 -2.9584968 -9.537425 4.529406 0.337416 -1.2800175 8.763543 10.596619 -5.75304 10.229906 1.4491646 1.6784228 2.403683 -5.789969 -1.30829 -5.609472 0.7583685 3.8737297 -1.6582556 -4.11625 10.060737 -4.766629 -0.50933135 0.82973504 9.9385805 0.71948504 -3.7662225 -4.6934133 7.140679 -8.221925 -3.4269042 3.9660866 -5.360286 -5.923853 12.060028 8.533008 13.010889 0.81350607 -2.0019636 5.181628 7.711979 -2.1878462 -4.287638 9.15454 -7.0493298 13.481244 -6.670669 0.45127222 -1.0619779 -1.7010914 1.5670729 -4.331967 6.2727504 -0.57463497 5.282784 -9.058335 -5.128479 -1.791595 -11.250694 -13.508708 -1.2863 15.4748 2.550055 3.0796492 -11.202784 -3.8884904 6.051475 -5.4032493 -3.5487337 -2.7685454 -4.3669214 14.950675 -8.938455 6.907902 -0.83882356 6.9466505 11.466849 4.4825573 -0.6913014 -10.468648 -3.076978 15.221023 -18.007992 14.946176 4.0998545 -1.6297712 13.076439 11.619535 1.8000407 -14.521888 7.021335 20.602583 5.957525 3.428749 -2.415833 7.9245157 17.58581 -5.604906 -2.5788133 -2.1085439 6.7897053 11.521907 -5.2417154 -5.4010725 5.688394 -13.603938 1.0090606 4.968307 -3.101117 -23.231993 3.818409 0.9227983 -4.96681 13.354244 2.3350537 6.035854 -12.411108 -5.284449 3.7582202 -9.374383 -5.6943316 0.5790652 -4.5284147 15.11611 6.09956 -11.757277 -7.2391114 -1.1794703 5.6626773 6.8938212 -1.484923 -0.59304297 -7.9799147 1.2652562 8.111989 -2.9304507 3.3006198 3.9266279 2.0815578 -9.324433 -4.0811424 7.2506185 -7.5065045 -11.419181 7.8230133 2.0374367 -0.104258254 12.90876 3.1683753 0.4431872 -1.5174292 -1.4805281 0.6042254 9.750486 -1.3963234 -0.3210257 2.836303 3.6080616 -13.198259 6.5330653 10.823567 2.3114858 4.612106 5.532989 -5.472191 7.1708155 7.4538817 2.1466594 8.073799 0.19314903 -6.0728254 5.7507915 2.6403296 -2.607202 2.70354 -3.1255774 -5.943804 4.586692 -14.906989 -5.140864 -0.26441216 -9.894265 -9.052076 0.5361005 -3.277796 3.7342582 -2.52858 2.5923133 6.5298395 8.493724 -2.7227101 -2.6184168 -1.051109 4.2805886 0.45105818 -1.1461053 -7.2211084 -2.420311 -6.9802012 -9.661677 1.6285766 -2.618168 -6.454707 3.0149026 2.5961275 -5.2900867 -5.177414 6.716176 6.6894283 -3.2800333 3.9272184 -2.5367527 6.3562655 8.468044 -10.261489 1.6954044 -1.6805096 -9.253375 -0.7769967 -11.575085 0.56623256 -12.830785 -4.473479 1.2135843 -0.7399815 3.0733936 2.829675 3.8315356 -4.4499755 -4.1295238 12.401326 11.561784 -5.7567825 4.705523 6.4896216 -1.9128693 -5.6346507 -14.505434 -9.566063 -6.317371 9.016416 5.6659393 -12.057475 -7.826137 1.0879238 12.180592 3.723519 -0.72278637 -2.8823378 19.572546 -0.61899614 -2.301794 -12.733679 7.1690707 -4.190558 0.03428659 8.962848	Chaetoglobosin F is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle, an epoxide and a secondary alpha-hydroxy ketone.
70697792	5.5700574 8.46164 -1.1306596 -4.9021854 -7.965126 -10.665867 -7.9157066 -1.9205033 2.2350035 10.890554 12.335629 -7.347708 -1.4135759 10.443996 3.9194818 -3.2258587 18.329077 -2.4938688 -16.467117 6.045922 -0.8044499 -16.541702 -10.1090355 -0.7765963 -11.009711 0.65165293 2.196547 18.836935 -1.5846729 -9.579865 2.3365567 -1.3266516 -1.9071758 10.119626 14.313096 0.33973417 -0.44416237 8.917477 -3.9579175 -1.5210031 -5.4342017 8.567875 13.235904 -8.308106 -2.2793946 -8.7980585 0.7131498 -2.122601 -1.9238927 8.431764 11.947305 -6.81396 9.37519 1.9064004 4.941583 11.700263 -6.6397233 4.774762 -4.4756885 -1.8100603 9.541298 -8.882155 -6.149178 19.900846 -5.704141 -2.5697236 7.885342 6.386798 7.3910046 -2.8716242 -7.0621395 3.3993347 -11.798252 1.251494 4.685142 -3.8571174 -9.934911 16.812815 5.337635 10.169375 -3.92138 -3.4724996 -0.41205552 11.148622 3.0176346 -6.926295 1.9230283 -7.1629524 15.471569 -5.365727 2.8519962 -1.3358692 -2.414467 4.574558 -3.802661 5.4622006 3.9677622 5.5616765 -3.8788958 -5.922271 3.0984144 -15.787628 -12.011481 -1.250411 9.205248 8.943517 -4.740784 -16.050758 -2.826221 10.026973 -8.751928 4.8423915 -2.2304432 -4.15227 12.459151 -7.564521 -0.5021429 -0.95182043 6.7759056 11.71542 4.779125 2.6226983 -2.858407 -3.0397882 13.68799 -19.924866 15.520155 4.993546 -3.6929836 12.770819 3.3556042 0.8528478 -12.774083 10.596624 15.931235 4.848751 3.4051661 2.9513173 13.778673 14.208745 -5.615616 -2.4825594 -1.6673974 5.860916 8.171617 -14.337135 -7.7410116 7.806904 -10.618106 -2.3143032 -2.9449353 -0.4844177 -14.508716 5.043212 6.248221 -1.8463641 8.188518 7.518211 11.722152 -11.753756 -11.765646 4.593212 -4.404595 -7.1135206 -8.10638 0.8977982 19.669373 9.771491 -16.559929 -6.3792 2.1512115 12.007863 3.651725 3.2057421 -5.96556 -4.9642296 2.9727156 12.371437 -2.5982752 2.4316845 -4.218306 3.364608 -15.146256 -1.7513776 4.1313705 -1.0177807 -10.970781 3.3789585 4.475692 2.1066868 7.8136125 4.668435 4.7706237 -4.411454 5.588299 -0.4155483 16.61768 -1.5009556 2.5120118 6.2996507 0.35942167 -0.60315466 5.092012 15.51448 3.8573716 2.6568842 7.7009306 0.8991064 7.368684 8.539685 0.118545786 -1.5495795 -4.107113 -15.0517645 4.328825 3.9994798 0.5914787 -2.0778594 2.5648053 3.8172274 6.307082 -7.99959 -7.570541 1.9272565 -5.303129 -7.2274137 -0.8674562 2.8949597 1.2455935 8.233148 3.8564305 4.540677 3.711497 -4.2396693 -0.2087174 3.1178133 2.866332 -1.280652 -7.5784025 -13.569561 -3.3997622 1.458843 -9.715501 1.4979558 -6.036296 -5.2219253 -2.8114545 5.0445595 -7.078023 -6.0935073 5.1144447 4.134971 -5.9734797 -0.112841286 0.9025668 9.983131 5.390775 -6.2570677 0.9901416 -0.5773871 -9.62745 -2.283804 -4.940681 0.16088372 -6.517319 -3.994823 -0.32018566 0.6492944 5.963093 -2.0360847 0.01239875 -6.836212 -0.94552284 12.73022 9.518258 -1.0407054 -1.9936949 5.030178 -1.6916809 -3.509685 -20.40708 -2.062782 -3.6552095 6.1001515 2.1927707 -7.1446 -10.01731 -1.5887427 16.47306 4.621958 8.325578 -2.1484241 19.919891 3.6421993 -5.2243047 -17.970682 4.96316 -4.3220716 2.8320534 13.021138	Xylocarpin J is a limonoid isolated from Xylocarpus granatum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a limonoid, an enoate ester, a delta-lactone, a member of furans, a bridged compound, an organic heteropentacyclic compound and a methyl ester.
16219726	-5.354514 6.3720446 -0.56544447 -4.1599584 0.6194673 -17.290705 -5.5673428 3.5057063 1.0598212 2.7228599 5.000174 -8.945387 -2.703018 10.212482 7.946397 -1.919268 5.768937 -2.4175184 -20.213482 10.38969 -7.889136 -7.926979 -1.3955784 -10.883966 -1.7175633 0.23813242 -1.425224 10.161342 -1.4687175 -5.5833263 0.24241222 -2.0350235 6.445962 7.9245625 5.4952044 5.914679 0.53941584 6.577563 2.3984776 1.0069112 -7.846913 4.505009 -1.5444655 -6.0669208 -0.52862823 -4.0163217 8.291621 -3.1451142 -1.3164352 12.604741 10.274845 -1.6687579 7.144793 5.2642293 4.456624 -0.10159728 -5.7682405 -0.95760906 -6.3109145 -0.8031884 -1.0026351 -2.028718 -1.6709435 2.9187095 -4.7014117 1.4689095 1.977261 1.3855171 -1.686275 1.2392799 2.4756265 4.529712 -6.263402 3.5136237 -3.9670737 -3.987711 -12.396396 10.896104 8.803216 9.977077 -2.232475 -8.319606 -1.9925952 1.7766529 2.3568492 -4.169138 0.6969663 -1.753545 10.707954 -3.4254813 -2.8456888 -7.949714 -2.2817411 3.2686486 1.7363307 -0.48011163 4.3271027 0.03527476 -5.8546596 -1.4501134 0.66290754 -5.9352574 -10.925241 -3.6560051 6.9091544 2.9380255 -1.1187907 -7.7248344 2.73797 3.318344 -7.08833 -2.1149027 -3.322908 -1.6830486 12.295876 -7.790383 2.080387 4.559814 6.1181035 9.163039 6.7368627 -1.7016206 -8.623477 -4.0807905 11.659559 -15.086317 12.626618 10.2001295 -8.562882 4.4544444 4.9998684 1.1467624 -13.917848 7.578959 16.894909 7.23902 -0.95865124 -8.277877 8.2310505 12.33912 -6.4583077 -2.6913915 -0.42287228 5.503945 18.762716 -10.87494 -5.305648 6.714676 -11.198107 3.3275306 13.4871645 -4.8222976 -16.640053 3.0674934 -1.6133946 3.6189063 11.829336 0.38741672 6.93068 -10.577669 -10.072196 -1.7270267 -7.337772 -2.1784844 9.554367 -5.7791815 20.831776 8.101095 -7.6787953 -5.3220325 3.0494556 2.2574208 10.80341 -3.1608527 5.599165 -3.4499547 8.928761 5.7070184 -8.783214 0.20400958 5.0480094 -0.32300183 -10.367774 -1.3820617 5.8558235 -1.3613598 -7.493804 -0.037360348 -1.6029036 1.0148071 10.3672 -2.5228522 2.1311815 1.050834 -7.5873723 0.25394997 5.2981834 -0.6457573 -0.32762486 -2.1367335 1.6665455 -9.993249 6.0852942 8.67815 0.8227079 1.1572833 -1.239846 -0.62933946 6.2563186 7.6982846 -2.7374358 7.6041765 -2.114512 0.32803714 7.012873 4.373406 -4.4923406 3.1157389 1.2903568 -4.5237627 3.7871268 -9.271297 -9.651762 1.0245082 -8.831318 -3.163072 4.81144 -1.42285 3.558448 -3.6018133 2.5647957 12.688796 1.7760544 -2.3826563 -3.8033695 1.6059003 1.6357625 1.1163381 -2.8892708 -2.3589447 0.11836633 -6.680615 -5.098054 0.4250672 2.4127045 -2.1834445 5.6346354 -2.0116003 -7.1121054 2.1930528 4.2680984 8.09492 4.540896 1.465917 -4.098927 4.440557 4.7445555 -11.444925 1.1171792 -5.270906 -4.9622974 -5.676792 -3.69279 4.599886 -8.098954 -1.8986725 -0.0594915 3.5858943 4.7145605 4.326075 3.5816705 -3.359561 3.9415696 13.020002 17.6778 -0.8428715 3.0697043 4.002344 2.8015273 1.3839562 -9.913984 -10.347998 -5.5619197 6.670534 8.583436 -7.1866016 3.7098687 -4.266366 10.109849 -0.75639933 4.789252 -2.3360827 14.402401 -5.796686 3.8059359 -10.503005 0.9559035 -2.2911124 5.8513227 6.2669315	2-naphthol AS BI-beta-D-glucuronide is a beta-D-glucosiduronic acid having a 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-glucosiduronic acid, an organobromine compound, a naphthalenecarboxamide and an aromatic ether.
91860555	-3.6417415 8.872155 5.427512 -0.71228385 0.7687912 -25.33184 2.886587 -0.78608125 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233934 6.311497 -3.5097754 6.7408 -11.17285 -29.855234 14.134892 -7.050888 -18.814167 -14.158137 -6.500392 -10.976693 2.816549 3.4184935 7.470147 2.0028825 -7.3593216 3.0551581 -2.343244 4.1032 11.104007 21.169403 0.1931395 -6.7915707 12.531483 3.3900175 0.27957863 -14.058363 4.7865167 -2.36844 1.6353375 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463825 26.483076 8.889223 -3.8604295 12.765242 1.8578576 18.888317 0.1369295 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356169 1.5735579 6.6827927 -7.780188 -0.2158545 5.515553 5.3411765 -1.6555718 -9.703211 1.2744743 6.075592 -12.320817 5.235711 0.20912445 -8.515175 -20.865133 13.982515 -1.1725872 2.4864693 -11.048367 -9.360183 -7.04356 3.5319602 6.787878 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194477 -0.50835365 -0.63993907 4.3442273 -1.9256668 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918539 -17.53771 -0.68950176 11.661287 5.1059155 -1.4943489 2.9004598 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071708 -23.878445 19.86718 10.223584 -15.570824 10.235924 -0.11029625 5.890707 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.364279 19.973495 17.067009 -10.59051 0.04394277 5.359038 5.687135 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.1148357 -12.43861 5.0127115 0.21614589 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551533 -11.084051 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320934 9.814903 14.101135 10.698382 -3.1319087 -4.1172023 0.9727204 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.7911217 -12.452092 0.31195477 1.3533101 -4.8303947 4.324677 -10.554864 4.408814 -1.2951686 8.643358 6.6898656 2.99246 8.53321 0.7398002 9.830165 2.3937423 1.5452788 2.6700692 2.8579867 1.4173589 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276876 -2.8442123 0.7935835 -0.20725223 10.26616 2.808643 -2.8236966 -9.599147 -4.775314 -6.601723 10.438602 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474777 12.499078 -5.117874 -12.324971 -11.976736 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162159 13.570319 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682804 3.3170166 1.9003752 -8.680937 -3.494672 -2.4131582 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934175 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.244109 9.2020035 6.911906 12.634851 -2.559824 1.4023806 1.036209 1.3544112 1.3557962 19.317888 18.253464 -1.7847242 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369233 12.695848 -11.488305 -7.423477 -4.9910636 15.461267 4.7435975 6.320052 -7.4914584 22.012423 -1.8381581 5.521445 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Beta-D-GlcpNAc-(1->4)-beta-D-Glcp-(1->3)-D-Glcp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-glucopyranose, and D-glucopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a laminarabiose.
135423353	1.0804038 7.073697 -6.4645905 -6.358748 0.8251157 -8.162748 -9.660535 6.915741 0.22205544 2.5396926 13.388062 -17.645168 1.9042794 23.720566 11.425527 -3.9474905 10.706106 -1.3192799 -21.92955 6.446757 -3.9940977 -10.88247 1.0501444 -7.478062 2.653459 0.9354489 -1.724581 13.135866 -4.074128 -7.8925643 0.7373879 0.77903306 6.6409097 10.521707 1.4544286 8.976588 0.04367097 6.058237 3.2022982 -6.126656 -0.719409 2.0316694 -1.0277939 -15.024245 2.078351 -0.64784837 14.971439 -6.401398 5.913073 12.837611 8.522543 -2.752332 4.1697297 8.582812 -2.0531387 3.011277 -8.492904 -9.126207 -4.4463515 -2.2527728 -3.523636 -4.9112754 -1.426764 -0.24481247 -4.469267 -3.3159719 1.2660114 9.149199 -5.7201986 6.843315 8.444035 -2.8450077 -4.8866405 -3.9058669 -4.7791214 -5.9109573 -10.28649 15.577749 16.978767 14.50671 2.6193092 -7.051581 0.9063361 3.3408701 0.122038856 -0.7918678 0.15801412 -4.255303 13.018736 -7.8478203 -4.8538113 -7.5944014 -1.200571 -2.0133243 3.0610855 4.700788 1.9258853 3.3634782 -8.191444 2.688524 -1.1711767 -17.197458 -12.532685 -0.57008386 7.957114 0.9768975 1.4224255 -5.4517875 4.266073 -2.8177712 -7.8414907 -0.7368586 -3.754946 -3.7655504 12.9274 -6.6108937 5.060901 -2.9097183 3.4616327 12.947191 9.695938 -0.039632674 -8.770938 -6.3916826 12.484828 -11.003407 11.312371 5.3443537 -6.5773926 5.5666933 6.196738 2.278583 -14.93232 -1.3806689 17.497547 8.4592495 -2.20689 -2.9140484 9.460997 16.881922 -6.788557 -5.688518 -6.694189 7.226839 15.373838 -10.58042 -5.1552224 3.444495 -13.601114 1.1255947 13.600116 -5.092739 -26.207079 4.8181877 -6.7019506 1.8064578 10.21253 3.7090397 -3.1389468 -14.180796 -2.1074142 -1.1786832 -5.275714 -5.5177727 14.635997 -7.1493273 15.203181 10.22796 -1.0654995 -6.7273154 -2.7461817 0.38046566 12.055595 -4.1698675 2.5995972 -2.9282496 7.179722 2.05408 -2.209081 6.663182 7.6372967 -2.4649334 -10.068747 -7.353759 5.428164 -2.8132746 -11.650461 7.0609903 0.7553105 3.5344422 9.376002 -0.13192151 -2.279432 0.53838193 -12.283163 -4.0864363 0.91868156 -7.343834 -1.0542037 -4.114079 3.5460203 -12.691714 2.7413728 4.56934 -4.5918016 0.50385773 -1.5711253 -6.877985 10.073592 3.069677 -3.0532534 15.885946 1.8975973 3.6272569 5.6407976 1.7153647 1.6372557 11.585449 -1.9641751 -6.022061 2.5077736 -17.183702 -10.988064 -2.8000693 -11.084438 -3.627307 12.590895 -9.990156 5.003882 -11.509167 8.035466 19.140165 4.245436 -6.739516 -6.127583 0.27636898 -2.650497 2.0285656 4.7712145 -5.0789886 3.1236951 -10.648383 -9.934039 0.46200764 -0.17610145 -4.5923524 7.283623 0.80966985 -4.082117 1.395253 1.7759743 10.890642 8.214917 1.4437641 -4.7775207 -0.04993549 4.8662868 -7.005822 1.5860109 -14.413624 1.679784 -8.6127205 -10.10489 9.618745 -12.95954 3.0335627 0.34472746 0.04786314 -1.0502467 9.859614 4.6247964 -1.8828118 2.0498965 15.575514 14.696007 -8.055476 8.925199 9.678526 3.3545232 -2.3534994 -13.269482 -11.668559 -6.068986 11.182379 9.6484 -8.724656 4.854171 1.3717015 10.900234 0.11754589 0.10427715 1.0744089 9.641775 -5.8580894 2.090178 -9.426118 4.8195853 -0.19261876 -0.4578297 5.136969	Beta-aminoorceimine is a member of the class of phenoxazines that is 3-imino-1,9-dimethyl-3H-phenoxazine carrying an additional amino substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are both on the same side of the plane of the phenoxazine ring system. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is an aromatic amine, a phenoxazine, a polyphenol, a member of resorcinols and a ketimine.
208910	-0.7026657 3.181259 -3.6028833 -2.1115832 -0.45620114 -5.4993 -5.34181 2.9903774 -0.005255405 2.2214506 6.146841 -7.577931 -1.3451148 8.897499 2.7157512 -4.202008 4.430898 0.65068746 -11.071054 3.9401503 -4.645237 -4.8223443 -3.1950595 -3.459911 -1.7296427 -1.3377349 -1.1031852 10.099817 -4.209296 -4.697269 -0.1550549 -0.71814334 0.1343515 5.622558 2.510049 4.6650014 0.31416398 3.4857724 -1.2713456 -2.4815428 -1.9270366 3.6872313 4.8580403 -3.6139376 -3.0474217 -3.7957726 6.2754803 -3.749359 -0.3410645 4.8672156 5.583196 0.7192741 4.7136207 3.4592664 -1.9186049 3.1471667 -3.4909534 -1.6844343 -3.4140198 -1.4753121 2.469807 -2.0259502 -3.0241656 3.5563421 -2.9027786 1.0534387 3.405188 2.7651289 1.0303218 2.681549 -0.39508125 -1.1062948 -2.3121212 0.7188816 -0.16170666 -3.2409563 -4.7611475 10.0775385 7.168148 8.798545 1.2024809 -2.7060292 0.8673401 3.8649442 -0.071603134 -2.9703789 0.8518939 -1.6748738 9.934723 -3.8603117 -1.2375339 -5.2654004 -2.0564265 0.053947244 -0.4225812 3.4794202 3.8583884 -0.4538278 -3.6668785 0.919769 -3.489227 -5.5869346 -7.4541073 0.15114546 3.9668002 3.2409601 -1.7390625 -6.3174663 -0.27725998 5.064061 -7.6307206 -0.6220127 -1.4755032 -3.4776342 5.9559193 -1.6426605 2.2357764 -0.06251907 1.4919918 8.64853 2.8564272 -0.3350042 -4.496522 -2.947052 7.303327 -7.666534 8.895984 2.6687593 -0.62596494 4.8938217 5.5422525 -1.1653498 -5.7809796 3.754681 7.1843476 3.0791903 2.210252 -0.1170041 2.9666033 6.827316 -3.7094355 -1.240068 -2.0891821 2.1035697 7.6681585 -5.014022 -4.838933 4.5496817 -4.5018563 -1.6481233 5.132113 -4.8573017 -7.3841424 0.62422276 -0.12937616 -1.1546584 3.3652616 1.1140149 2.4782677 -4.924881 -2.173686 0.6600281 -5.523838 -1.9904468 1.5436412 -2.341239 9.788844 4.2581396 -5.274231 -4.4131064 1.9313707 2.619569 5.409795 -1.4199238 -1.2130045 -2.3598778 3.0678706 3.1051862 -3.0668826 1.4102861 2.4647107 3.703577 -5.6485596 -2.056873 2.333741 1.7769127 -5.5290093 4.6081553 1.2541897 1.0241438 6.408045 1.8243388 1.8018909 -1.3304789 -0.6774318 -3.7973218 3.8345392 -0.25490972 -0.4421475 0.28307232 -0.6668335 -8.145305 2.0990922 6.2218294 1.8929541 4.8474736 0.45347553 -2.1238296 4.7864 4.1949086 -2.6683602 4.5004225 0.317444 -0.7535176 3.9337888 2.163933 -0.5340088 0.6247874 -2.9079566 -0.64245296 1.9335065 -8.055201 -7.147603 -1.8720568 -3.7920432 -2.8462288 5.114406 -1.1308961 2.973221 0.24575733 0.91833675 8.518921 3.4426405 -3.3904524 -0.8230001 1.1760641 1.8384447 0.44954777 -2.0728679 -3.9555213 -1.4140303 -4.036405 -4.495013 0.86143494 -2.9810748 -2.6058762 6.1511674 0.0032241344 -4.7062836 -1.4862285 1.5891849 5.0051937 3.9448082 -0.5673119 -5.515642 2.0709991 4.20226 -3.6127768 0.5820376 -4.943428 -1.5041909 -2.9914484 -3.2529674 3.281559 -5.08721 -2.7503824 -0.49721435 1.489059 1.3362411 3.575841 2.7301211 -3.9869688 -0.17388663 8.6764965 10.537221 -3.3818018 1.2962644 2.9189863 1.2672143 -3.4646297 -10.557885 -6.8322554 -3.8748977 7.400622 4.8643 -4.486371 -0.10536865 -0.67067003 9.210983 1.3614947 4.131813 -0.39098758 9.889906 -2.250262 0.6411377 -7.1899805 1.2240535 0.2179876 1.3646415 6.6349807	Firocoxib is an enol ether that is the cyclopropylmethyl ether of 3-hydroxy-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]furan-2-one. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in horses and dogs. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, an antineoplastic agent and a non-narcotic analgesic. It is a butenolide, a sulfone, an enol ether and a member of cyclopropanes.
71367693	1.4197754 4.9907455 1.1441882 -6.641771 1.5713162 -6.78954 -2.4049678 4.7246265 -5.6859117 2.7720914 4.8281784 -9.79144 0.32315585 -2.836992 -1.8272154 -3.6558747 -0.7904663 3.3268952 -9.400517 1.4777237 -6.3483114 -4.877974 2.0260584 -11.427955 -2.1752903 4.0816684 1.0698516 8.099327 -5.5702195 -6.624196 0.87309885 -5.0870695 -2.6211836 6.390092 6.1611466 6.1321664 -4.103802 11.582065 -1.5528786 7.7327447 -4.005458 -5.415516 -0.9163116 -2.684417 -10.482338 -0.27222782 -1.9301296 3.391894 -0.20279692 7.8321195 6.4951415 4.2860775 4.2844505 4.656913 4.1875653 -5.3800826 3.1307116 -0.91623616 -0.39717185 -3.407526 -1.0925969 -10.898101 3.8572576 11.568982 3.4499507 1.7977762 1.3856174 -1.3783648 3.454301 -0.43343937 0.36649513 0.49803373 -6.110716 5.720852 -2.9178908 0.4030705 -1.9302711 5.661278 1.7399548 2.750076 -7.293595 -2.2184858 -0.24927117 6.7181215 3.3651936 -3.0293956 3.3918552 3.4847887 11.12718 -4.1898823 2.0035856 4.7064342 3.2307026 0.2674824 0.59994924 0.7078694 1.1359484 -1.2506444 3.95301 4.073336 5.099335 3.4415634 -5.353306 -2.9926894 -7.166744 3.5732238 -0.8732626 1.768923 0.29501703 9.015533 -5.1057563 2.23167 -8.251462 -1.4914868 0.8597547 -0.7189405 -1.0350177 5.3669314 5.4837856 7.028325 8.854415 3.0607996 -5.8869505 -1.9469339 2.3521428 -11.005221 8.451498 11.48398 -0.6583333 4.7351336 10.917056 -4.013429 -5.943497 5.3941855 6.8445635 -3.0644062 1.8075057 3.3021939 14.133497 -0.013552055 -6.8359427 -0.41245118 -1.3940496 4.8345838 10.482111 -13.58347 -3.3116484 8.2968855 -5.945158 2.5325873 2.0535727 -0.23438777 -7.974643 2.9964519 -3.3834784 2.6712604 7.295259 9.468629 12.959002 -1.1493435 -10.2101345 1.6035508 -4.4262013 -7.3458962 5.183569 -1.4117875 8.723036 6.957526 -5.375088 6.1502132 3.5415936 9.443941 -0.21658143 2.339358 -2.6751735 -0.17039217 13.205786 6.588139 -10.723935 -13.204336 2.2810316 -0.058914125 -5.9705853 2.2014804 6.722586 4.1949186 -4.120163 1.7167675 6.2186604 8.073747 3.7983346 12.955667 -1.4809936 -0.44694066 -0.63430476 0.98156095 3.3970492 5.6195936 3.9672668 0.7903152 -6.409814 -0.89876693 2.940375 4.5449533 1.8992022 -5.1206193 1.7873359 0.29217726 1.9849069 3.4940782 -2.7001228 -0.64918053 3.98941 -6.7653766 0.2037071 -0.30277193 -6.6445637 -3.030743 8.0989895 -3.3557496 -3.5496566 6.5342684 -4.6114407 5.9680724 -16.836668 2.3168848 -5.403981 2.8605883 -6.612908 5.912163 2.085513 2.9560204 -5.1360803 -6.0099964 3.2960248 0.9899279 10.875846 0.015786786 -5.4742403 -0.18473157 -0.40365347 -0.9224662 3.1394615 -2.013308 4.809097 1.0726624 1.1299646 -2.0135043 -5.4625697 4.449951 7.109455 0.429259 -2.3893757 1.9533068 0.47561383 -2.3346803 7.3267813 -5.4313188 -4.5538054 -2.1668544 2.514982 -6.124851 0.122284055 -4.129108 5.6158876 1.7900622 1.0047711 -4.925503 7.406401 -3.2875223 -2.998855 -3.837409 1.64239 3.2122257 3.6369271 8.25784 -4.1002493 -4.632997 5.0906157 -3.712865 -5.912394 -0.013087494 -0.9321243 -0.5651089 7.857133 3.4195063 2.0010748 -2.807829 4.9988256 1.8874006 8.402531 1.8965893 7.0156593 -3.6861382 1.6987858 -11.094732 3.355378 -0.3002519 3.8616443 5.9537873	(R,R)-3-(3-hydroxydecanoyloxy)decanoic acid is a 3-hydroxydecanoyl-3-hydroxydecanoic acid in which both stereocentres have R configuration. It is a conjugate acid of a (R,R)-3-(3-hydroxydecanoyloxy)decanoate.
21932507	2.1713738 1.8727603 1.3372993 -4.469327 0.66082937 -2.791715 -1.6155341 3.7945936 -3.695238 2.2740989 3.4224832 -5.064401 0.7036027 -2.5416722 -1.9834205 -3.5992835 -1.1783688 2.690717 -4.663577 -0.71272933 -4.1219673 -2.7625306 -0.2605641 -8.071073 -0.9453419 4.9014187 0.718036 4.620183 -3.3444135 -3.9954991 -0.4788365 -4.1939564 -0.12370573 4.0185637 3.498682 3.1817074 -2.8664987 8.719082 -1.1123825 5.992014 -2.1163962 -5.6325417 0.41310164 -1.0864003 -6.02192 0.3917186 -1.5903668 1.4855163 -0.56089 3.3413045 4.643781 2.063718 3.8077214 4.448341 2.7743902 -3.823717 1.8626349 -2.0018063 0.08527744 -1.4274844 -0.7759319 -6.2937713 0.3686694 7.0151334 3.791729 0.32989112 -0.3623299 -1.2430723 2.3260016 -1.5603586 0.24553652 -1.0202808 -3.2205932 2.4884837 -2.0414507 -0.30121577 -0.30811185 2.5519667 0.23200825 0.44041732 -3.690272 -2.3724725 -0.15091413 3.884786 1.3379376 -0.16553554 1.3256698 2.623785 5.645919 -2.9495955 1.2065446 5.0338993 2.6367502 -0.45739344 -0.009709224 -0.2154906 1.1888709 -0.19003665 3.1244864 4.0638614 3.214388 2.243536 -2.995833 -0.6167394 -6.1192656 3.425748 1.2663541 0.17285222 2.135863 5.3229303 -2.7677603 3.5726817 -4.947117 -0.92959917 0.86762255 -0.40396488 0.47381705 1.6872344 3.6409066 5.3121705 7.412259 1.5550027 -4.2368975 -0.96425515 1.5018421 -7.9327188 3.7761164 5.8807244 1.5218078 3.1891809 7.0067663 -4.621573 -2.6753435 2.313706 3.654912 -0.8140155 3.3243692 1.4648981 8.709575 -0.46616447 -3.8801055 0.88641906 -0.083278686 3.6071773 6.5919995 -8.778038 -2.8884327 6.2579837 -3.9299653 1.3994541 1.5580755 0.16744125 -4.5754237 1.0795616 -3.1216207 1.8171611 4.0836663 5.828552 8.300174 -0.11827736 -6.8272643 1.71242 -3.38912 -4.9026766 4.530754 -0.64591753 3.1671433 5.701776 -3.2950828 4.689278 2.4440176 5.1361947 -0.8043586 1.0755712 -1.2269523 -0.57509226 7.6867914 3.2592795 -6.4277024 -8.233809 1.889794 0.969103 -2.8395567 1.3443818 4.421715 2.1858456 -2.0294676 1.0077881 2.8568275 5.949881 2.1238184 8.040467 -2.0526936 0.023680337 -1.8168082 0.8623574 0.75488126 4.5382137 2.9743114 0.31785792 -5.0129447 -0.8025144 2.1924064 3.2386367 0.20502684 -4.754456 0.9699039 0.7516083 0.26329023 1.1215634 -3.122063 -0.7194886 3.122757 -5.560995 1.3505696 -1.4224318 -5.2648406 -2.164232 4.6740756 -1.6007292 -1.923953 3.3360815 -3.7202904 3.3049634 -11.0095005 1.0015401 -2.0364552 0.11484614 -4.6827135 3.6705875 -0.43708408 1.0372913 -3.9193978 -2.9712524 0.92209643 0.680179 7.1626816 -0.23913175 -1.9195793 1.3037946 0.21668197 -1.769988 1.6463684 -1.403201 2.2781923 1.1820077 2.1975725 -0.54060465 -2.7123852 3.7539291 4.2492576 -0.59578276 -1.4280069 1.3830485 0.6841624 -1.5075834 4.083229 -4.2012787 -4.0381207 -3.6174164 1.6934934 -3.7098103 -0.21756753 -2.728991 2.9727201 0.6261393 -0.07902205 -4.526835 4.988333 -1.8848425 -3.491646 -2.0505576 2.8662536 2.8301313 0.11027447 5.5750327 -1.5364087 -2.2983832 3.148571 -2.825612 -3.682865 -0.8083546 -1.9828329 -2.362481 5.3506584 2.226361 1.500506 -0.7896988 3.6541362 2.9109993 6.8241234 2.1490035 3.7091188 -0.28928035 1.7063459 -4.9819136 3.0511231 -0.15975615 3.4871027 3.4721367	Tridecanoate is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of tridecanoic acid. It is a long-chain fatty acid anion and a fatty acid anion 13:0. It is a conjugate base of a tridecanoic acid.
3753114	-2.8035026 -1.5830282 -1.5934217 -1.457236 -0.012312852 -3.192342 -0.67742497 2.669073 -0.37059686 0.70933414 1.217579 -3.65457 0.19570574 5.5389433 3.9031818 1.5074736 3.1680377 -0.4699118 -7.488764 1.3566228 -3.5699794 -2.1399565 1.0094944 -3.5749853 1.2085681 -0.30372733 -1.7404181 4.8466806 -0.0021109655 0.19189921 -0.5120941 -0.79884416 2.9808052 1.788043 0.64107025 0.99637526 -0.5994666 0.9512424 0.7255237 -2.070986 -0.65008795 -2.0096312 -2.8638537 -4.4896154 0.99476445 -0.75219226 4.2058296 -1.565477 1.4595528 4.4991693 2.5329108 -0.9811869 2.4354322 4.0217295 -0.9515323 0.85806274 -4.253451 -1.5810193 -1.4953005 -1.2718315 -2.2698498 0.12323996 -0.14788663 -1.3758106 0.34228152 -0.60389364 1.0339707 -1.1451266 -1.3823673 4.1392674 2.38773 -0.42138052 -0.3468753 0.86916095 -2.005949 -2.4556236 -1.4868546 2.6489239 6.654729 1.6850358 0.8579633 -2.2467296 -1.5379356 -0.7244053 0.37109834 -1.8728205 0.27225143 -0.78940403 4.7371607 -1.0364939 0.56069374 -3.517736 -0.6501167 -1.5756682 0.75208265 2.06739 -0.084187895 -0.5030577 -1.2028452 0.59562945 1.1410059 -2.6808014 -4.435177 -2.1099026 2.0397053 0.72758436 -0.41738555 -0.5774999 1.3090506 -0.4313637 -3.2807846 -1.2018642 -1.1353669 0.1869148 3.581145 -1.6423607 0.415844 -1.2321967 3.059737 3.4689443 2.1065505 -0.9282972 -4.107256 -1.587387 3.5290143 -3.207346 2.2482104 2.217456 -2.803331 2.310389 1.1717693 -2.1012316 -5.533202 -0.58517253 5.165508 3.9360526 0.07681316 -3.403483 3.1750903 3.4525142 -3.3578103 -1.1126796 -0.65750664 2.9364386 4.6341467 -2.6685996 -1.1752306 1.5030463 -4.410294 0.28817087 3.0399451 -2.3430328 -9.033676 0.58706325 -0.83058023 1.042838 3.9492443 -0.11604104 -2.0866027 -1.5550915 0.18247525 -0.5267228 -1.523882 -1.1476197 2.843603 -2.144021 3.9769497 1.6113915 0.042240947 -2.1622276 0.16380082 0.98053217 4.5607033 -3.731152 3.1548605 -1.6945267 1.133483 -0.17131476 -2.2549431 2.3112206 2.279054 -0.712201 -2.5070474 -2.2603016 3.195283 -1.9950372 -3.0473251 1.5463573 -0.49316525 1.293768 3.090252 -0.85784316 0.40351117 0.6903753 -5.344905 0.2717934 1.6745007 -2.274099 -0.8143342 -1.0654155 1.7722738 -4.6565413 4.2974334 0.7558014 -0.35970077 -1.5234727 -2.0569797 -1.3383374 1.2226708 1.2653756 -3.7913468 4.829524 -0.29435134 0.74208146 3.5706675 -0.8673771 -0.57300407 1.7210286 0.0762261 -1.2861865 2.6702213 -4.5219517 -1.6901189 0.97148305 -2.842505 -0.8453738 3.1304078 -2.8682325 2.1078715 -4.0240555 3.0788531 2.9335265 1.7187536 1.0185325 -1.5907438 -0.5499841 -1.1648889 0.693303 0.8088392 -0.48866552 1.9648867 -4.5676985 -1.684499 1.187835 1.7424114 -0.068183295 1.7180834 0.2165648 -1.00518 2.185162 0.9321771 3.2972894 3.697331 1.3262596 -2.1650836 0.079099156 0.9821987 -6.0555587 2.3368247 -1.7889796 -0.37871793 -1.2930403 -1.5545893 0.4417817 -5.277513 0.37955844 -0.4421396 1.2197037 1.2571455 1.9080904 2.841691 -2.7570455 0.6046137 8.2054825 5.887565 -2.229601 2.4339426 2.824681 -0.56361353 -1.7989707 -5.120035 -4.731649 -5.4893503 0.40167618 2.9487915 -4.150357 1.250286 -2.1253734 2.7942104 0.27972203 0.1995551 0.5251291 4.325386 -2.9970725 1.6444901 -2.574649 2.2580569 0.11537598 2.9619753 0.029887557	3,5-dibromocatechol is a member of the class of catechols carrying two bromo substituents at positions 3 and 5. It has a role as an algal metabolite, a marine xenobiotic metabolite, a mouse metabolite and a bacterial xenobiotic metabolite. It is a member of catechols and a dibromobenzene.
5312531	2.9759557 5.538472 1.0637465 -5.6722927 -0.6334353 -4.100189 -4.4106965 2.7865615 -8.086938 5.85524 9.057613 -6.559588 3.7578757 -0.15093562 0.4890299 -3.7524536 3.3616734 5.7330813 -9.726809 0.9916883 -1.4592655 -1.7739989 0.98559284 -10.188549 -3.5693665 5.6535997 1.3060894 9.894102 -5.151064 -5.749694 -0.047289133 -4.864541 -2.0638437 5.065365 10.163246 6.9480433 -1.8062646 10.569357 -0.6568578 6.336127 0.63239026 -8.609352 -1.317837 -1.766329 -8.826209 2.3858862 -0.90084493 2.1668684 -2.0576015 4.516307 7.023291 5.036871 6.7350984 6.312318 2.5078702 -6.021126 -0.65501857 -0.13664481 1.0585761 -4.059053 -0.018654764 -9.740056 -0.31830636 12.176866 3.7425058 1.0547671 0.8563407 -0.8683582 4.4136333 -7.0870876 3.071427 -2.016136 -4.1561813 2.7451704 -1.1932969 2.099846 -1.9717822 7.219448 3.5670855 1.6890179 -4.49153 -0.23784643 2.033365 9.601332 1.8574555 -0.76324296 -0.60589737 0.7656797 10.19957 -7.627654 2.1430073 4.570099 7.547667 -2.1184726 -1.0401357 -1.2081687 -0.13037908 0.26297814 3.0657325 4.730577 3.9012187 2.1558053 -5.302118 -1.1106098 -7.8696923 5.9779663 -0.06119065 1.1114041 4.3462315 7.34538 -4.3516192 3.1318026 -9.887322 -4.122208 -1.1440027 1.0669796 -4.970686 6.525972 5.864239 9.163428 12.243684 1.7352811 0.72696084 0.22145465 6.8222055 -16.238445 7.491458 11.680708 -3.1503356 8.600544 9.985593 -7.4141417 -4.039707 2.5261426 7.256371 -3.7028263 3.7283554 1.1099184 12.0837965 2.85315 -4.272674 0.8257322 2.0928147 4.484205 8.781081 -14.835946 -4.759685 9.518707 -7.907382 -0.014043983 -0.08019309 -1.8372556 -9.079362 2.651422 -3.1067252 2.3012834 2.1041472 8.693685 13.939931 -2.35332 -10.760178 4.6486907 -2.5902753 -5.498084 8.296067 0.81605875 3.3797784 9.830017 -3.8868876 6.055612 1.8376554 7.0172267 -0.46962544 2.9871593 -1.0071166 1.6003362 11.907689 3.3189273 -8.560048 -7.163164 0.9032677 1.8144596 -4.3724113 0.7123319 7.6926856 3.4407182 -3.6242113 -1.1117933 4.357948 7.3464584 2.0925057 10.955686 -0.34227043 -1.6381713 1.4876155 4.321738 4.817583 5.133023 5.929077 2.1844425 -2.8663287 1.2186619 2.422503 1.2138069 2.1634767 -6.002399 1.0127861 -2.9675217 2.060952 -1.2432233 -4.0980916 2.235041 6.4729075 -9.715383 3.9413984 -3.7949495 -1.9113559 -5.7194834 7.0829616 -4.1570454 -4.0182996 8.903409 -6.1534576 4.552788 -16.275816 4.3294115 -6.737889 -0.66544837 -5.245711 5.610365 3.3908925 1.412054 -2.583334 -4.863195 1.7199268 0.6641479 10.132688 -1.7665101 -6.685292 -3.6748648 -2.364192 -1.842276 1.966125 -1.5343183 0.5321537 3.6000738 -0.15069294 -0.5212854 -4.513153 10.373214 7.9985447 0.12985386 -1.7907273 2.0593274 3.3591368 -4.678795 8.800526 -4.2508965 -8.0605 -5.556289 3.5156553 -5.244208 -3.2820532 -3.8396585 2.8626719 1.5585299 4.8715844 -5.4716535 7.8263907 -2.7314558 -5.3153954 -2.556986 0.8867462 2.8808763 -1.7951981 11.706219 -2.322259 0.009633847 6.871266 -4.9746556 -6.9315033 4.1012454 -2.7220237 -0.06967716 7.1866417 6.3663874 1.5724301 -3.6783772 6.7422194 7.0239277 6.086955 1.3998132 5.1527987 -0.74203014 3.8384902 -3.0728014 3.932081 0.5464461 2.2244904 3.077984	(5Z,8Z,11Z)-icosatrienoic acid is an icosatrienoic acid with three cis-double bonds at positions 5, 8 and 11. It is a conjugate acid of a (5Z,8Z,11Z)-icosatrienoate.
9543786	5.801491 12.767616 5.1001735 -13.256289 -1.1007193 -9.926353 -9.880284 6.204019 -14.063031 10.827347 18.525476 -12.139442 6.714594 -2.3147779 -0.2306321 -7.0223475 5.5209794 12.770786 -20.146238 1.2058088 -4.452052 -2.9616508 2.313131 -20.381115 -7.2234855 10.720625 2.065498 20.04238 -10.586459 -11.371434 1.5669249 -10.955948 -6.210686 8.970401 20.801748 12.453794 -4.9967012 22.032293 -1.5426831 11.680681 0.22990888 -17.499313 -3.2262127 -5.9084272 -17.781885 3.0413263 -2.6961737 6.5481405 -4.44135 11.116219 15.420324 9.62298 13.206214 10.568712 6.9177103 -13.064632 -0.09411914 -0.27105677 0.118516825 -7.4005585 -1.6479864 -19.397982 -0.3389591 24.379698 8.138156 2.6451628 2.3605769 -2.2038293 10.318692 -11.218585 3.6721625 -2.6729898 -9.366176 7.5129423 -4.022182 4.198631 -5.465268 15.47611 6.7155643 4.477889 -10.7846155 -0.036411103 2.8891902 17.456676 4.6200757 -0.47785455 2.4775116 3.9565942 23.218363 -15.523873 5.3247733 8.34048 14.13324 -3.8823423 -1.8470875 -2.4343271 2.1976845 0.75211054 8.1711855 9.990656 9.386389 5.303067 -10.436941 -2.3693724 -17.21301 10.185866 1.2667401 1.1971489 7.9922028 15.922811 -8.694173 5.618167 -19.45519 -6.83922 -0.47316557 2.876017 -11.173763 11.630712 12.724855 17.231781 25.062809 3.46124 -0.88393325 -0.23415135 13.606675 -34.031876 16.577496 24.964798 -3.5950418 18.211348 20.78817 -13.992716 -8.462525 7.752731 16.281057 -6.456932 6.6517653 3.549902 24.456827 5.9646 -10.377044 1.1184267 3.00492 8.338399 19.411474 -30.550537 -8.172869 20.317516 -16.80089 0.3922778 1.5752658 -1.307518 -17.18031 4.8863454 -6.9366236 5.4241123 6.1043344 18.881014 29.880974 -5.2695003 -22.132772 7.8196225 -6.660173 -12.472363 16.467474 1.942559 8.835498 19.21638 -9.456312 13.955773 6.020087 15.431682 -2.481845 5.288807 -3.222969 1.858423 25.186258 8.205117 -19.17865 -17.058552 1.4273386 3.910448 -9.050456 2.0505998 13.877217 6.800559 -5.3908815 -0.23808122 9.488392 14.720105 3.2527199 24.356153 -0.9025058 -2.2656326 2.9460745 6.202695 9.040375 11.288241 10.539318 5.28251 -6.975032 1.3311589 6.0556846 3.6350038 5.997187 -11.649738 1.5244153 -4.311373 2.8794048 -0.46203038 -9.384759 2.1230874 12.191402 -18.774534 3.6209877 -4.664005 -4.512038 -9.487018 16.52273 -7.560585 -7.401263 17.087675 -12.013744 9.828475 -34.086052 8.269442 -13.28085 -0.53456277 -10.912165 11.481939 7.653841 4.243483 -6.035981 -11.545789 4.5233274 1.687332 22.638237 -3.2025495 -13.696403 -6.2226624 -3.8154507 -3.5272534 5.4856057 -4.945972 2.8075538 8.108903 -0.1875473 -1.5028834 -7.9213934 21.252659 14.928129 0.14838743 -2.8263588 2.0984697 7.278302 -9.175561 16.373615 -10.807087 -14.628978 -8.933834 6.6643786 -10.849422 -3.868164 -8.220185 9.082019 1.81438 6.615598 -9.154392 15.862388 -6.443882 -10.009934 -5.869673 1.0974419 5.086696 -0.08017211 25.857578 -5.1378884 -3.5590038 15.4683075 -8.609039 -12.222153 6.3483977 -7.256014 -0.3478145 16.066996 13.1665325 3.5608635 -8.998927 13.360857 13.370839 12.859705 4.2928295 12.123155 -2.0070693 9.377965 -8.450969 7.972934 0.5085083 4.0044055 7.016437	1-oleoyl-2-arachidonoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where oleoyl and arachidonoyl are the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an arachidonic acid.
86290014	-3.4620543 1.9609668 -0.97248924 -2.033786 0.8829889 -7.433521 -2.8200743 0.6188408 -0.22055706 1.0845153 5.7435493 -4.61163 0.037547585 5.245852 4.729616 -2.7362134 1.1046981 -1.5270721 -8.819097 5.6712847 -3.908072 -3.8786185 -0.21715474 -4.797305 -0.5627275 -2.022927 0.25572538 5.4833155 -3.4254467 -2.3681662 -0.044288248 -0.78648233 1.7971816 4.4816556 0.45659825 4.594718 -0.45827147 3.966816 0.5194331 -0.8728247 -0.90770686 3.1864936 0.6115933 -1.8439254 -0.58826494 -3.0874097 4.7696238 -3.071517 -0.3925566 5.994087 4.636239 0.5296206 4.410033 3.5676842 0.38529232 1.6111169 -3.0353172 0.0634211 -3.0025558 -2.0837636 0.32547224 -0.47455543 -1.1225027 1.5470662 -3.5257697 1.2569233 1.732615 -0.37042224 0.95071334 1.9307021 2.443788 0.00507877 -2.061445 1.2877078 -3.0994925 -2.0026724 -6.9525056 6.1343126 5.078682 6.1719065 -0.51399374 -3.8346043 -1.3953958 1.5712354 1.2390814 -2.3977659 -3.0632582 -0.85231555 6.593425 -0.9247817 -2.1723263 -2.7465377 -1.3820138 3.1490972 2.0124896 0.6917293 4.920907 -1.6844751 -2.4308903 0.82127106 -1.6273544 -2.226115 -5.3692923 -0.8938024 0.9971437 1.0347108 -2.067708 -5.8745217 1.5125173 2.8634713 -6.5087843 -1.6892471 -2.403129 -1.3779937 3.6685498 -1.9846264 2.192637 3.0437248 -0.21400316 5.626958 3.4551735 -0.36036634 -2.7202795 -3.226478 6.1860447 -5.473302 7.33868 2.6906745 -2.5875618 2.2737873 2.8911738 0.29627362 -5.3277264 4.5390797 4.521362 2.1067426 0.31867325 -2.86024 4.3029366 4.9381614 -3.5402083 -1.1528777 -1.7260576 1.0539322 8.61024 -5.7840395 -2.8102214 2.5301309 -3.0769603 0.7822823 5.2316957 -2.9875407 -4.4274416 0.70082563 0.0023203269 1.4286071 4.176818 -0.3148684 3.775887 -3.6430776 -4.2400208 -0.25912553 -4.400906 0.075286984 4.5151505 -2.8115554 6.7225657 3.6704917 -4.852754 -2.356659 3.2771652 2.3157673 4.477988 -0.6426527 1.4149508 -1.4580164 5.7421737 4.8398843 -3.7910137 -1.2728107 2.2012038 2.572484 -3.8366003 0.63217705 2.740072 1.0074677 -3.583017 1.8590516 0.25115013 1.0549568 3.9828691 0.22155106 2.7871819 0.36118028 -1.819206 -2.1328146 3.6401908 -0.41264385 0.08346848 -1.1214305 -1.1094037 -5.8121223 3.574759 3.674714 0.19383664 1.7747744 -0.8694551 0.8147982 2.935841 4.156646 -2.8945918 2.5058215 -0.71616614 0.24823765 3.45852 1.7675151 -1.8290493 0.79229414 -0.70375174 -1.0012813 0.6964878 -2.2283466 -6.3989964 0.7069241 -3.2717097 -1.21687 3.5904157 1.615208 1.0286 -0.059837762 0.28238118 7.4894004 -0.21309069 -2.2426066 -1.0771164 0.9168594 0.50804985 0.23315474 -3.5124524 -1.4237567 1.2112027 -1.0401853 -0.6700085 -1.1158526 -0.5074659 -0.65444124 4.1002274 -2.0939448 -3.074374 0.51161826 -0.25757346 4.0207458 4.048818 -0.009612463 -4.48867 -0.6568562 1.8335509 -3.6263971 1.151261 -2.5897572 -0.7949027 -3.7098036 -1.2004454 2.0759223 -3.294886 -1.6428696 -1.1353827 3.093295 0.758123 2.3731337 1.284823 -2.9839275 1.19241 7.216824 7.741607 -2.293657 1.6871531 1.7175978 3.9432929 -0.3056189 -7.237098 -3.544613 -3.409258 5.442067 6.3907914 -3.9738944 4.408599 -0.64504266 5.7938623 -0.112123676 4.8762503 -1.9173127 6.9944434 -2.9113348 0.6447434 -4.210428 -1.0280743 -0.44779503 3.4670017 3.4605877	2-methoxyacetaminophen sulfate is a member of the class of acetamides that is paracetamol sulfate substituted by a methoxy group at position 3. It has a role as a drug metabolite. It is an aryl sulfate, a member of acetamides and a monomethoxybenzene. It derives from a paracetamol sulfate. It is a conjugate acid of a 2-methoxyacetaminophen sulfate(1-).
422786	-0.8979663 1.479138 -1.2622317 -0.5114522 -2.5995731 -2.3157375 2.4420357 1.1804953 -1.1302547 0.8498993 0.94681525 -2.6954236 0.79783165 -1.3433863 0.015784718 -1.4964625 0.00041151047 -1.0123749 -3.5963664 2.9852123 -2.696156 -2.2309365 -0.86952746 -2.6155744 -1.5290047 0.23210523 0.26943052 1.1088206 -0.41451433 -3.5611947 -1.4602814 -1.3583235 0.8559493 3.5772848 1.3941152 1.7995625 -0.42156604 2.2843223 1.6791122 2.8610299 -2.181842 1.2671263 -0.16088937 -0.53805864 -3.1708994 0.70898134 0.7720752 0.47317937 -1.7797672 1.640894 2.61157 0.8859793 0.3118657 2.2254822 2.2176576 0.83516294 0.13605787 -0.036430374 0.23599756 -1.0424056 0.63805956 -1.6936004 1.574416 2.869124 -2.8598778 2.225193 2.2233624 0.6867222 1.0719514 0.022886604 1.0864394 2.5122032 -2.7942612 -0.44634524 -1.2814589 -1.0456108 -2.0642924 0.7713772 0.24640137 1.9196206 -2.0233502 -2.029057 -0.5393257 3.1003628 1.4457235 -2.4900334 -1.1579931 1.1606514 1.9445795 0.09457821 -0.2951739 -0.33974934 0.17092666 1.823886 -0.6867954 1.3213716 1.170571 -2.0140343 -1.3430042 -0.7391761 1.5719966 -0.29952297 -1.781308 -1.9506887 -0.6974134 -0.90300924 -1.4196652 0.75822 -1.4243494 1.9557182 -0.7289077 -0.38503394 -2.2346337 -0.4189791 -1.1815845 0.18892914 0.92700726 1.5763652 0.5806557 2.0372286 -0.43765107 0.22881351 -2.132295 -1.1826006 -0.37394902 -1.0699521 2.8939843 3.2846599 -1.0244232 0.38461214 2.701946 -0.42677808 -3.152741 1.4819138 2.4831164 -0.59665245 0.12948848 -0.18218178 5.943716 -0.15385312 -0.7932661 0.8378416 0.14717108 2.2123513 4.3359966 -3.458925 -2.3387551 2.4586437 -0.17275119 0.95654005 0.6296518 -1.2764492 -3.4135282 0.81825495 -0.047386423 0.8630762 4.0300784 1.8510537 2.0515609 -1.1216899 -2.8820386 0.144267 -1.0253376 -0.40365905 -0.24447793 -3.6966786 5.218762 2.4072034 -2.4410365 0.9705857 -0.20487347 0.9694803 1.8405806 1.1820793 0.22759078 -0.053837225 4.364612 2.2724805 -1.3691057 -2.1125228 1.2905072 -1.6903651 -2.594815 1.1048228 1.535726 1.3884972 -2.957565 1.0533868 1.5606385 1.0749147 3.8192155 3.2899218 1.5170481 -1.1572708 -0.16104344 0.79931504 3.1353312 1.3014793 1.3034371 -1.0367858 -2.3534284 -0.23224986 1.3702141 2.8241436 -0.64733416 -1.1140124 1.4269135 -0.5172469 1.2351665 2.0362477 0.8890727 1.4781722 1.4582077 -0.4215582 4.2031326 -0.20166677 -3.1224895 -0.06767869 2.9535992 1.1515353 0.14596693 0.55334115 -1.6829311 2.2957456 -4.5984616 0.25170714 -1.5486375 1.8212984 -1.5709181 1.4593855 1.2773402 2.303688 -1.9154425 -0.36686432 0.49476412 0.4164873 1.073104 0.4739737 -1.6342055 -0.43474787 0.5323282 -0.79642767 -1.1051056 0.34103322 -0.23834154 -2.6624668 0.50807667 -0.84865975 -3.3033404 -1.4080951 3.0932684 0.6827391 0.07464588 2.070637 -0.22760527 0.46837622 2.166176 -1.4619995 -0.44613582 -0.4452275 -0.015322328 -2.0964365 -0.74450946 -0.57604253 -0.8092283 0.0815171 1.8253118 -1.5775621 2.213458 -1.9473907 -1.5056279 1.0084684 1.9265316 1.9964185 2.0776017 -0.28831956 -0.9079308 -0.7482544 -0.7714965 -1.8073528 -1.6468706 -0.19952407 0.9154283 0.1730382 2.7665918 -1.2388418 -0.15013483 0.72838175 0.8658552 0.105130956 3.6417708 -2.3003242 1.928518 -2.5383239 0.015865535 -2.3475277 0.11706199 -0.53618085 2.577471 1.2036822	Aurothiomalic acid is a sulfur-containing carboxylic acid that is thiomalic acid in which the sulfur atom is linked to a gold atom. It is a gold coordination entity and a sulfur-containing carboxylic acid. It derives from a thiomalic acid. It is a conjugate acid of an aurothiomalate(2-).
22	-0.15535241 -0.20541914 -0.5260741 -0.35599685 -4.0368404 -1.9333124 1.2483283 0.8710857 -0.07556399 2.4970055 0.740499 -0.38810495 0.7605763 -0.33438775 0.0798403 -0.9862648 3.8129048 -0.69796526 -3.6001427 0.86493874 -1.348501 -2.4889054 0.112433955 -3.4349258 -2.183266 -0.9626708 1.4661368 3.4724524 -1.4753808 -1.9415091 -0.86084837 -0.20780921 2.0169399 3.682557 1.1744198 2.3239224 1.4965619 0.97748137 0.693033 2.6766298 -0.5579555 1.5112407 0.58849216 -1.4527824 -1.9597031 0.5412022 1.8430184 -0.18876857 -1.0298156 1.7790937 1.9540703 0.09246896 1.6162398 1.4830799 2.1846285 3.174564 0.25562173 -0.28697124 0.33333293 -1.4595658 1.7264246 -2.296533 1.6087639 2.992165 -2.4377356 0.7025323 2.1463888 0.4312658 0.93774927 0.96431446 0.7711444 2.5089126 -3.3177047 0.8762545 -0.2777342 -0.42507115 -2.1369827 0.0067159086 1.4485607 0.66125333 -1.304013 -0.7772772 -0.060985163 1.8131092 1.7754185 -1.9068441 0.13920373 0.97819936 1.6356221 0.3525591 -0.8591045 -0.9652416 0.39920166 2.4598587 -0.45533538 1.3106397 2.271322 -0.03353969 -0.5199695 -0.24436228 1.4656852 -0.18499228 -0.5780814 -1.083631 -0.58736163 -0.34605753 -2.4565048 1.7684972 0.90727055 2.4854517 -1.0560459 -0.9449696 -2.6027634 -1.7892776 -0.7606172 -0.32107285 0.2075448 1.5490268 0.38768515 1.772483 -0.7369971 0.0776571 -0.16302088 -1.1403842 -1.1945153 -1.3029845 2.8898315 2.742774 -0.78626937 2.9245923 1.1199704 -0.041500986 -3.845894 1.5430263 2.4527376 0.49546814 0.28342968 1.4519393 4.9448333 1.17166 -2.522755 -0.33497408 -0.12402043 2.2227986 3.6507015 -5.362385 -2.4100447 1.9441 -1.4011734 1.1746194 -0.08976039 -2.1001177 -3.0532146 1.9862337 0.34483486 0.48418 1.7453296 1.3921368 2.5469742 -0.8899728 -2.1724424 0.9464359 -1.3175004 -1.5791142 -1.8581519 -1.1000793 4.6410704 3.351981 -2.7481933 -0.41436857 1.3396096 2.666376 1.4264836 1.20701 0.7129686 -1.6193714 3.9467442 4.2528534 -1.6905593 -0.34289634 1.9212315 -1.9505228 -2.7755969 1.2027527 0.5797174 0.42581102 -2.1462228 1.3287995 0.020933226 0.05618891 2.3951874 1.6011692 2.2692642 -1.1268723 1.5170512 1.7396474 2.1555612 -0.46919838 0.569652 0.2841276 -1.9662082 -0.5582497 0.98825705 2.0116997 -2.2355328 -0.02570543 0.8782612 -0.42978078 1.4422157 1.3421988 1.8097202 1.0390666 0.0922557 -0.098627284 2.561642 1.290274 -2.0600517 0.22786373 2.278224 1.6919707 0.81629354 0.45775172 -1.8415468 1.2291714 -3.2219145 -0.7598817 -0.5641643 2.2736533 -0.38903967 0.5581045 1.6149971 2.4135303 -1.3546746 0.007749647 0.31311142 1.2131877 0.353289 0.03109501 -1.6934148 -1.5126156 0.8169058 1.1482202 -0.37106436 -0.1289461 -0.17329253 -0.6818099 0.3130149 0.09519458 -2.4138086 -0.74806154 2.1590056 2.1735592 0.7238814 1.6518611 -1.4393331 -0.10486649 0.45712924 -0.80056167 0.4149101 0.050762966 -0.6704868 -0.40953568 -1.0485195 -0.61106104 -0.5990986 -0.033101097 1.5697799 -0.17370424 1.507335 -0.9193474 -0.48928404 0.0015810952 1.3110919 2.4100392 1.7753048 -1.0956396 -2.5110142 0.7264273 -0.8898665 0.06143485 -3.3506699 0.7246334 -1.2617668 -0.46042466 0.99214655 -1.9497 -0.4116975 -0.36573282 1.6697849 1.2812406 3.9569345 -1.3529998 3.2927363 -2.0199044 -1.079398 -3.7485902 0.45564562 1.5488653 2.6523015 0.48293105	2-acetyllactic acid is a derivative of butyric acid having methyl, hydroxy and oxo substituents at the 2-, 2- and 3-positions respectively. It has a role as a mouse metabolite. It is a 3-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and a tertiary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a 2-acetyllactate.
90659901	-0.016005293 4.48451 -0.08957542 -6.3753166 -2.1791966 -11.184041 -0.60522306 2.8691235 -1.3532988 0.3985155 2.4793296 -6.7158017 -1.2259449 -3.5054157 -2.3318815 -4.025601 -0.3325176 -2.4119642 -8.25696 4.5645223 -6.878389 -5.329979 -4.0637527 -5.8958983 -4.01252 1.0909277 3.0497036 3.51174 -2.4368339 -4.773746 1.4415442 -2.4953263 0.84575516 7.7253103 5.572724 3.2158554 -2.268171 3.32804 1.2444293 6.7571516 -2.722287 1.8986342 -2.699988 -0.80904126 -6.817874 -1.6060992 -0.26945382 2.8675933 -2.046314 7.9437203 4.218848 1.2609241 0.0836779 3.274633 5.598075 0.8191758 3.67293 1.7415402 -1.4219725 -2.4040153 -0.5016147 -2.9847777 5.841944 3.6854472 -7.0016484 4.2380486 6.357867 5.4152865 -0.08392569 0.27787718 0.96351767 6.6591234 -8.861713 -1.2050905 -3.664177 -2.5977678 -7.5689187 1.2667111 0.9472002 8.616583 -8.380122 -4.417528 -4.4832263 7.2803473 5.446134 -5.156937 -0.1560764 4.515624 6.1761556 0.1718901 -2.2695076 -0.0805859 -3.5401418 6.064722 -2.795514 1.0508528 1.187927 -0.3774377 -3.3129873 0.9249599 3.338537 -0.507843 -4.576108 -2.3055167 1.7266066 -2.8299828 -3.2541776 -1.6114987 -2.0750637 4.8091593 -5.184489 -3.7756414 -3.599357 1.9130763 4.189299 -4.4867687 1.7214088 5.4556255 3.559506 6.1401553 2.4390662 0.20119429 -4.4338355 -1.7492312 3.8191907 -7.793087 11.894952 8.384919 -2.3270133 2.5452454 8.295867 0.77302504 -6.1933618 8.341525 7.3035593 -0.6354211 -1.8050383 0.9336027 11.528838 2.0703275 -1.2663137 -4.08043 1.0856714 5.001982 8.689898 -9.320743 -3.2019992 6.66876 -6.7414465 -0.65358424 1.8589256 0.03578627 -2.9585235 1.5888433 0.20705627 0.18655048 7.250935 2.3110156 6.3394675 -4.1090574 -9.415526 -0.69515556 -3.0386746 -5.849881 1.0316203 -5.7351193 12.80665 4.789165 -5.140506 -0.83751434 -2.5860415 5.4330435 3.0908358 1.0061902 -1.1128643 -4.033389 9.070853 9.805793 -8.6424265 -9.886918 3.537179 -1.0521724 -5.4890614 2.8775017 4.5402017 2.332948 -1.67213 -0.40129927 3.5194502 4.726712 8.308116 4.7081633 3.051103 -2.6469402 -2.2184207 0.34559992 3.8027184 2.7594504 1.8567102 -1.1770651 -4.127929 -2.703414 2.2042813 7.0615196 -0.9988985 -1.2330853 4.6803255 4.4240913 2.623839 4.4173136 1.5532942 -1.2139897 -1.1516365 -1.2415929 2.3388884 5.4201393 -4.876891 -1.1778902 2.321082 1.2771134 -0.14073634 0.5202627 -4.7312584 2.62427 -6.864282 -0.4641558 -3.8792317 0.84308743 -5.43387 4.9179225 -0.5119686 3.2795858 -6.6691794 -1.8057892 3.0893364 4.325165 5.0453773 -0.0023598485 -2.3173437 0.042792507 1.9320425 2.1505156 -1.2435988 0.13834843 1.4048171 -4.013692 0.5145415 -1.0483278 -3.6379874 0.42425632 7.2396927 2.0228243 -1.835662 4.1694527 -1.1579131 2.8556058 5.258554 -4.8555036 2.3139641 0.4873583 0.12370597 -4.6781173 -0.8885683 0.97604984 1.2796057 0.27005202 3.4129157 4.586827 5.9723916 -3.0899932 -2.4654927 0.3734811 3.004093 3.0935059 7.339533 -0.5753191 -0.5257024 -0.34501982 -2.1466336 0.63232666 -4.405569 -0.6800735 1.1174321 1.851191 5.456473 -2.2539577 -0.9870145 1.0726514 3.936975 -2.0853298 9.205169 -3.4578295 5.8066883 -4.4894805 -2.0530307 -7.999556 -0.7924355 -1.7457554 3.6743457 2.7435746	Dapdiamide E is a member of the family of dapdiamides consisting of 3-aminoalanylvaline, in which the N-terminus is acylated by a 3-carbamoyloxirane-2-carbonyl group. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It is a dapdiamide and an epoxide. It is a tautomer of a dapdiamide E zwitterion.
56927877	0.9072061 7.567574 -1.8428588 -2.9915295 1.8771125 -7.3671017 -10.092759 4.1020503 -5.087122 3.6528435 4.232907 -5.6656137 2.666456 9.500155 5.2525253 -1.3930709 5.3965015 3.8347456 -6.2921166 6.629859 -6.0795493 -1.7048755 -3.5420825 -9.771238 0.09617348 -0.049826387 -1.8960395 10.178059 -5.418239 -4.6424456 -2.5352817 -1.6704081 3.016377 3.5088427 1.9758412 4.3105392 2.9254608 5.9520044 -2.3048556 1.1996458 -3.8098495 0.604906 6.3741093 -3.0642579 -2.2544703 -3.820152 8.189548 -3.4643412 -2.0776699 3.2966595 8.156921 -0.6359559 4.959251 2.9957845 -2.4499834 -2.8251276 -3.4414349 -5.363 -4.4172826 0.008405693 -1.2435899 -3.1380935 -2.7085922 5.3783035 0.04055904 3.516246 -4.5861783 -1.6165285 -0.38703114 2.7444587 -0.14067796 3.1544466 -1.7235333 -0.5049511 -0.7635299 -2.2634306 -4.328172 8.557328 6.8044367 9.275331 2.3662994 -2.3633575 2.5019126 3.6983712 -2.8195024 -3.223682 3.646442 -3.836404 11.499657 -3.0479038 -0.12642473 -4.1833134 -0.7842927 0.9335813 0.15699686 1.9490379 -2.2098408 -1.2683197 -8.579976 0.7593469 -3.195291 -4.7340016 -8.029756 -3.4783244 3.5974078 2.2604094 0.8101792 -7.1763644 0.45338622 4.6966777 -1.5776863 -4.357823 -4.999583 -1.5262648 8.546667 -6.060381 4.826297 1.3822492 3.9486241 9.934964 3.598396 -0.13340972 -6.8628497 -0.1721606 10.788742 -10.310646 7.103 6.5026975 2.3674936 4.831688 9.368901 0.15260595 -10.183681 2.1155279 9.509616 4.197384 -1.2345759 -4.705286 3.921665 7.9765487 -6.035515 1.499877 1.1712662 5.391127 9.953462 -8.846662 -2.410615 2.826505 -8.700141 5.1032147 7.587883 -5.3751364 -13.759728 1.3444632 -1.7413776 -0.8329584 5.1725206 1.5678333 4.779845 -7.881703 -2.131275 1.0857217 -5.394645 -6.2079964 4.805775 -4.707756 8.488815 3.9716866 -2.7542398 -1.9435701 -2.1111693 -0.45437586 5.8877378 -1.2942936 2.308125 -3.5698981 3.315708 2.116445 -7.4218464 -2.2609165 9.717381 0.9272505 -6.284127 -3.0980365 7.57992 -0.28091407 -8.464327 4.5252934 -1.6608638 2.456792 11.523803 0.87584174 -0.37117368 -2.4283743 -7.6497455 -1.4431114 5.529665 0.3623741 -0.27434745 -1.1163332 1.2135835 -11.845846 4.0016127 3.5150077 0.34651443 2.4506598 2.6008513 -1.8546257 6.339642 6.5130205 -2.9561927 8.398303 2.62936 -2.2225208 7.8381486 0.25100034 -4.6488776 0.29623973 -0.045568228 -4.7485414 4.328358 -7.314645 -7.722233 -3.9041016 -10.72835 -0.89586645 4.413393 -2.968241 2.5723286 -2.1109514 0.81976223 7.3730483 4.4256077 -3.993937 -0.60476106 0.8930003 0.16474962 1.4345173 0.9577604 -0.94687957 0.6465749 -7.95987 -5.096327 0.198318 -3.3470013 -4.7689543 5.3776774 2.090264 -5.8347983 3.4873245 4.078324 7.1912665 5.0804715 -1.3834724 -5.2726192 0.6260797 6.767377 -8.6184435 1.4519948 -8.492004 -3.1229162 -2.361753 -8.826668 1.5176424 -9.282908 -3.2422256 -1.3774337 -1.0407693 3.2489254 4.200194 1.3349998 -2.1104088 0.296257 13.180405 11.949684 -5.6169214 2.3872826 4.300953 -2.4715981 -4.5508766 -9.617183 -9.047961 -7.407604 5.9911995 4.87279 -6.305743 3.9065957 -0.74924284 6.563595 -0.106800556 4.0939727 3.2880006 9.554812 -2.1387987 2.6012952 -5.7450614 3.1029985 -1.7976456 1.5675659 6.7423315	Carmoxirole(1+) is an organic cation that is the conjugate acid of carmoxirole, arising from protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a carmoxirole.
71581113	2.0595622 15.74201 -0.36714196 -22.535013 -8.374807 -25.429317 -5.465516 13.840272 2.0466268 23.876707 18.767668 -16.87886 7.7552595 12.990584 13.572162 -21.60164 14.947509 -4.1941214 -50.1711 -4.6027317 -5.996361 -27.269962 -21.504797 -27.525265 -19.404291 -0.09351607 9.384318 45.956272 -12.812313 -22.278004 -3.1344903 -3.0771382 8.4797535 13.752616 39.60373 12.431572 -4.3271093 22.331148 2.1040764 0.57597053 2.7974744 -5.1135693 -2.222965 -19.160936 -24.902996 10.1163 0.8386808 10.132047 -5.275551 26.967743 28.080116 -12.647399 31.077559 23.737514 29.019907 -9.9479 -11.078463 -0.024973817 -8.8998165 -19.901253 17.690063 -22.716095 4.287578 31.919363 -14.740029 10.0845375 12.169944 -6.66594 21.720161 -7.8851137 13.547453 15.58001 -39.22026 10.1967745 -8.32091 -2.4817219 -32.941345 15.722401 9.961726 -10.006123 -23.752474 -7.27049 -12.768489 11.832248 8.5589905 -1.551604 14.110293 -1.405333 25.005123 -8.973853 -4.3737 9.894153 24.031647 6.003355 -5.000667 -4.282458 25.200493 2.11481 12.053234 -6.1210012 18.609161 0.3204346 -30.518354 -11.697537 -7.1468396 13.618958 -3.1278589 -5.0404596 17.740604 18.947996 -18.369707 10.409451 -25.409372 -5.1009135 7.093047 -15.7239685 -15.858015 11.293229 24.18584 36.29303 33.479477 6.121389 7.617488 8.309583 11.112575 -56.88264 37.9809 31.999598 -13.624077 31.404745 16.157515 -1.5883412 -34.95234 29.76728 41.733055 -2.3830905 5.0221105 5.8050356 60.53757 34.45199 -23.611172 -0.36028284 -1.3266957 22.455658 35.98117 -65.50477 -11.672937 26.593426 -46.97025 7.0612655 -5.0505853 3.7048032 -48.15412 18.076216 10.924132 0.52337164 31.407583 41.732533 57.760113 -19.548264 -51.796597 11.8547535 -17.283125 -24.002401 14.191421 -6.6261687 28.287867 32.299274 -30.34785 7.172702 19.232796 37.28698 4.1247616 6.5271177 -18.67937 -9.703888 43.99071 33.513733 -13.845727 -17.707195 -8.873531 4.084154 -27.617851 -2.5686355 22.182665 4.896708 -8.550328 -4.9681883 4.2899547 5.1901135 7.4795284 39.739742 13.439628 -4.5713134 1.3080657 10.02906 20.250362 2.306345 5.1297092 13.823875 -5.9846244 -1.4056214 18.325209 26.938505 3.1059444 -5.7155795 4.7975616 -8.528167 9.210408 11.259712 -15.020298 6.162628 -5.8304744 -26.004091 4.6555266 -0.045393065 5.0255527 -2.1034956 28.742493 -9.212128 -3.917647 22.966969 -19.68008 19.718512 -35.92849 5.823965 -17.919703 8.761816 1.8095535 11.587816 2.4725037 9.785576 -9.744972 -15.341974 7.9002833 4.5431385 21.736881 -16.586945 -23.263878 -25.805136 -5.088704 9.41913 0.56793034 -14.609623 4.0644054 11.412108 0.9801862 -5.5329385 -10.454316 20.43607 11.494095 0.5701549 -2.2280114 7.4868464 10.449651 0.7235651 13.661788 -29.285202 -13.790669 -4.628506 -9.163085 -32.046047 -7.92048 -2.1864786 6.406895 12.965999 15.678796 13.391937 21.078753 -10.2497 -12.0897255 -4.1555696 14.904761 6.7646723 15.838679 32.535526 -2.9436407 -6.9271083 17.79467 6.812922 -23.224886 20.322279 -17.057121 -5.766675 26.079683 -12.042794 -7.4743595 -10.033823 35.93431 21.327549 27.64293 4.89289 28.239693 3.8109338 4.3329434 -28.15139 0.8940401 10.492613 14.922763 10.671427	Beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of a beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.
86289155	8.008535 13.438561 5.15956 -12.369089 1.7306936 -9.943882 -8.690958 8.22724 -12.844715 10.180326 19.784079 -12.965948 4.6624427 -1.775986 -0.61188585 -8.177015 2.1873283 12.207728 -19.766975 1.1743397 -8.206814 -4.7231455 0.102320954 -20.831955 -9.070949 12.111387 0.7314186 19.256886 -11.664553 -10.795295 0.46776554 -9.596277 -5.567043 9.384971 19.98724 12.383004 -4.7324724 23.96019 -3.2785828 10.445224 -2.8220487 -17.79273 -3.8458278 -6.6183734 -18.204765 3.4071946 -0.64714354 3.863582 -4.1257825 8.851523 17.751076 7.9290013 13.436577 10.361607 8.95627 -14.048418 0.213579 -2.0902834 -1.9707263 -8.046977 -1.0196435 -19.88864 0.7947525 24.3858 10.618154 2.4843729 1.8899508 -3.7276351 10.332232 -10.314791 2.8071332 -2.7088733 -9.70363 8.416683 -3.7956915 4.895852 -5.8577433 14.3864975 5.841475 3.9722703 -10.263331 -2.1030104 2.262358 14.225126 2.9256482 -0.80048597 5.4641085 5.3070893 23.99245 -13.709392 4.0394306 8.918238 13.613641 -5.618453 -3.6700022 -1.4377244 4.941867 -0.81243414 10.371995 11.914251 11.316712 7.582168 -10.081539 -2.3922942 -18.44766 8.94804 3.015527 -0.0970437 8.803641 18.243504 -10.937849 5.6153755 -18.511637 -4.851284 3.1015205 3.5568035 -10.100219 7.881498 13.382019 16.66768 26.830412 3.3494375 -7.841115 -0.045249384 13.42935 -34.19431 18.21399 24.724493 -1.4870653 17.997227 21.408524 -14.45603 -9.126703 9.072723 16.133886 -5.3080044 9.775124 3.228032 24.176767 4.5625763 -9.492196 0.9625213 1.8718886 8.45841 20.55363 -29.60858 -7.0372844 23.326767 -16.235802 1.0000774 4.201187 0.41547152 -16.076996 2.71228 -7.7268496 6.948391 7.1009994 20.690107 28.731386 -3.955076 -19.76936 7.5421042 -9.454687 -12.587316 17.277723 0.73350227 8.870506 17.996872 -11.163794 13.630376 7.9257383 16.646086 -1.8672266 2.2984488 -3.6191204 -0.17235357 26.291344 7.533728 -15.841353 -18.636023 0.4512849 5.135188 -8.698331 0.22099166 12.706905 6.693148 -3.7315521 -0.33773303 10.379849 14.540695 2.9531598 25.10065 -1.7242484 -1.6185507 0.17096618 5.0185757 6.7775145 10.387426 7.8316054 4.336563 -11.041917 -0.11850817 7.0452785 5.3937225 7.0560346 -10.340742 1.2137593 -3.0856776 3.1087928 1.3089738 -10.136378 -0.5994388 10.735588 -17.887478 1.0738593 -4.1421046 -4.885042 -6.07529 17.700884 -6.327212 -8.115008 13.882507 -11.5359 8.686397 -33.61511 4.984797 -12.009134 -2.28488 -11.01568 10.954843 5.016799 5.942227 -6.7036667 -10.437292 4.114165 0.5738959 23.571434 -3.4523787 -11.449575 -3.8811667 -1.1036799 -3.5174568 5.8971515 -6.6153145 5.7200274 7.920763 1.1095637 -1.5623112 -5.9287558 19.342266 13.10447 -0.5912384 -0.82173944 1.5740843 5.7021866 -6.9157767 13.681117 -13.052465 -14.054331 -8.829584 6.991896 -8.92879 -2.1728075 -9.098112 11.671493 0.018843241 4.7434187 -10.35206 15.161299 -6.6612883 -9.518609 -4.716167 3.5391343 2.061606 2.2205253 25.399641 -4.502128 -7.9478645 15.3546715 -6.8580713 -8.205931 1.3623502 -9.704551 -1.5950615 16.708715 10.657614 4.34079 -8.354945 11.503267 11.645631 13.221261 5.2318335 11.510617 -2.4186766 10.442375 -8.7728815 5.6678023 2.1596818 4.705846 8.485389	1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate(2-) is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate.
86583382	3.4712484 11.699086 5.926234 -10.8042145 3.840091 -24.550682 -3.822557 10.805723 1.788018 9.194202 9.441507 -17.470713 -6.0464854 0.9641869 2.6818707 -11.902802 1.213165 3.2666998 -33.932476 8.403508 -14.561389 -16.556593 -7.099362 -24.670963 -11.36048 12.309827 2.0106106 18.52731 -11.200983 -11.081022 1.7721362 -10.203763 0.12844285 17.409393 23.29465 7.777931 -13.469516 32.01693 -2.5252583 10.707762 -12.794248 -10.565777 -0.62274873 -0.7957556 -18.959736 -1.9337208 -3.755328 9.753836 -2.600681 28.025223 17.24335 3.511389 18.201296 11.344523 17.60315 -10.06308 -2.8168685 3.545738 -3.6438148 -6.068785 0.13989916 -23.150347 -0.44136858 23.985075 3.9435532 1.0835326 1.2912246 0.6622837 6.8457656 -8.57956 -0.63147825 -1.2967572 -12.984332 13.9166355 -3.5857677 -6.0789294 -16.68732 20.579205 1.88652 6.376595 -16.391665 -9.0789 -3.3974426 13.247437 6.837192 -1.8727208 10.214482 8.173924 25.326847 -12.339467 4.3601575 11.464248 6.4142103 0.9420947 0.119059585 -7.3223753 13.386116 0.43062595 8.94799 9.743044 12.837135 7.350893 -19.758345 0.1261145 -8.098921 13.337152 2.9776309 -0.6872832 7.7349586 17.905846 -15.321141 15.862189 -7.1314545 -4.7241783 13.745469 -6.704109 -4.6803613 9.910658 17.53735 23.089867 27.4926 8.335023 -21.692047 -7.048466 11.4977455 -38.534027 24.394043 20.089771 -4.938175 16.271832 19.063702 -10.607503 -13.7785 20.546974 26.87013 0.9105263 15.259 1.4986697 30.34896 10.56334 -19.615961 2.575422 2.0915883 9.063122 37.018982 -27.968887 -15.021603 30.089235 -21.781506 4.3794274 14.034658 2.071136 -15.258718 4.159999 -9.281991 12.536637 23.991806 24.163185 38.663624 -2.8952012 -30.62326 4.9038734 -17.119999 -10.136893 16.241535 -0.69728994 32.11997 21.052937 -18.134916 11.446315 15.692469 23.84417 3.6144228 0.4290955 -7.264242 0.23564221 31.608257 19.604633 -21.713413 -22.607231 -5.6552753 7.3763847 -15.85453 2.5862718 12.564473 4.891229 -1.1953952 -4.311827 12.20192 14.382442 9.169789 26.213188 -2.1260269 6.812736 -1.3094592 5.177266 4.7870064 12.31502 8.88754 5.074796 -12.570406 -6.4483614 12.621482 18.75051 8.043813 -12.340572 -0.45704275 3.0664668 0.5877281 11.653666 -7.676076 -4.842303 1.3720526 -19.090052 -3.1356552 3.9130955 -13.400978 -4.4475107 16.37528 -10.819977 -9.212103 7.8420544 -10.778181 15.270977 -31.32735 -5.286989 -14.811837 4.2777233 -5.0963206 15.985337 1.2379358 7.558732 -6.1191173 -5.615926 -0.8051888 3.6055746 29.627043 0.16480091 -19.046421 -2.3683577 -4.2026777 -7.511899 5.3081045 -5.1213217 10.506834 7.6907353 8.631618 -10.8923435 -9.105901 9.3309965 10.891397 1.0409905 -7.914336 5.4233823 5.9548254 2.5372443 8.049963 -24.546652 -15.658293 -4.6936975 -2.675778 -14.881915 3.1224658 -8.304724 10.819739 -6.142719 3.9146922 -6.160803 18.957672 -4.3798995 -7.328887 -7.5445952 3.8449342 8.371918 14.282885 26.730318 -7.5958724 -13.994787 19.16068 -3.8640997 -10.052264 -5.8478155 -5.8957005 -2.4220028 23.359137 -1.9173448 1.1751918 -6.6457815 20.794937 12.053516 19.88526 -0.585389 24.628784 -0.2805136 9.834951 -23.131187 7.6590357 -5.1729627 14.729583 12.287102	2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose(1-) is an organosulfate oxoanion that is the conjugate base of 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose.
135563675	1.3747182 3.052669 1.9103905 -5.435248 -0.13546969 -4.524594 -1.4490784 4.0120764 -3.5048559 1.862085 4.034866 -4.759386 0.78946453 -3.3065858 -1.81482 -3.5919418 -1.5011448 1.8537513 -5.612109 0.5629325 -5.28506 -4.8972383 -0.875327 -7.61353 -1.3734651 4.3202214 2.1847057 3.4843175 -3.4723804 -5.177707 -0.16513248 -5.0135803 -0.23144522 4.512552 3.3827696 3.7487578 -2.4404418 7.5098495 -0.63604945 6.909779 -2.5121624 -4.508994 -0.11055601 -0.88081264 -6.1507883 0.65591073 -1.1687186 2.1333501 -1.7721153 4.417705 5.3838487 2.4569204 3.4386826 4.2732105 3.827733 -2.6203632 2.6246169 -0.4429844 -0.16671947 -1.5736268 -0.11803759 -5.3225145 2.1517298 5.6381526 1.5504283 1.5592641 1.4719412 -0.55526286 1.7465692 -0.6874497 0.5640265 0.7912917 -4.396022 1.6680118 -3.0661945 -0.60510975 -1.6685789 1.2487413 0.08127177 1.9315656 -4.954645 -3.5635498 -0.91710496 3.8945947 2.4329624 -1.4799033 0.73174155 3.4495802 5.3933573 -1.5399952 0.92069167 3.4885585 1.1197363 1.4552593 -0.17933035 0.75084937 1.6885139 -0.43361187 0.71227413 3.1042075 3.212669 2.018494 -3.56287 -1.858833 -3.9707513 1.0760945 -0.30899787 0.127939 0.96557236 5.201925 -3.564768 0.8787226 -4.824741 -0.08640784 1.5760815 -0.6072046 -0.07088041 2.395641 3.4157116 4.86721 6.1796284 0.5611267 -4.177632 -1.3922579 2.478326 -6.975464 5.583212 7.368493 0.9004266 3.5008175 7.174381 -2.3897653 -3.81506 3.8922937 4.5811896 -1.1606178 1.6996218 0.40446967 9.544192 -0.32448825 -2.6622686 0.029895216 0.38599464 4.5887337 7.375646 -8.875434 -2.138259 5.718378 -3.673733 1.1067961 1.4126316 0.08176888 -4.8167505 1.1196884 -2.2799652 1.0970709 5.1640973 4.77123 8.077341 -1.3524259 -7.6184106 1.4279684 -3.2190287 -5.269951 4.145782 -2.4142368 5.292861 4.862663 -4.3147955 3.6364021 1.430652 5.748929 -0.14575672 0.85836047 -1.1602327 -1.038496 8.498921 5.1170835 -6.601389 -9.107624 2.607714 0.40283516 -4.090072 2.70748 4.050314 1.9768459 -2.308724 1.1030335 2.8754282 5.497144 3.4140851 7.9624043 -0.5242429 -0.9683496 -1.9110373 0.80496156 1.6858808 4.2729073 2.2194772 -0.5104299 -4.8870096 -1.1425109 2.4304147 3.7448502 -0.51786995 -3.9293714 1.8274816 1.6372141 1.1875658 1.9674355 -1.5530849 -1.0309169 2.5532556 -3.7729833 1.9036319 0.6287163 -6.1851 -2.2753868 4.175436 -0.8196408 -1.0318248 3.8386374 -3.8484807 3.194579 -10.303579 0.8737966 -2.097492 1.155424 -5.1005564 3.6481905 -0.19640025 1.4923786 -4.842229 -2.975981 1.577074 0.45418873 6.212263 -0.32870495 -2.2244515 0.85196173 1.3713742 -0.9451898 1.1168094 -1.5639067 3.1519763 -0.040050328 1.2330288 -0.51791185 -3.071413 3.7890902 5.356836 0.818804 -1.2017913 2.3595643 -0.48380092 -1.6853445 5.2189283 -3.7271888 -2.2762175 -2.9208596 1.9943076 -4.245377 -0.61320996 -1.7951854 2.4880478 0.63031197 0.6959765 -2.2550917 6.1466093 -2.774652 -2.176897 -1.2678348 2.5012581 3.453373 2.3524988 4.2606974 -1.4608604 -2.0103073 1.7793638 -1.9569185 -3.523654 -0.0924059 -1.3611825 -0.8231548 6.274697 1.6522673 1.2782965 -0.27538967 3.9454548 1.975314 8.274757 0.6366819 4.6949635 -1.9820058 0.73887026 -5.7935824 1.8849099 -0.11924505 4.2725663 2.9564066	N-decanoyl-(2S)-hydroxyglycinate is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-decanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-decanoyl-(2S)-hydroxyglycine.
71768107	84.01738 234.79836 -123.35339 14.54974 21.409939 -214.46214 -176.14291 115.57174 129.39828 86.99064 134.03546 -170.54625 -74.69677 309.43893 40.288174 -62.49488 91.053696 23.835308 -333.66995 128.06136 -100.099075 -120.4083 -284.82336 -42.52088 -147.39003 31.645863 -62.797356 125.38629 48.611164 -137.85439 84.8723 -31.950226 97.16783 168.44682 248.50984 -17.019056 42.360115 94.43334 -10.110726 -160.03894 -102.13993 39.781967 59.42974 5.2223973 -141.23396 -25.471926 93.98121 -10.707703 -27.26395 58.38558 167.86562 -113.89979 119.82994 120.22758 81.779785 -37.27294 -61.5668 -40.697624 -136.07318 -45.786236 86.053894 -77.93257 26.217155 167.81798 -107.22391 -56.636223 54.642834 121.5245 12.553455 -50.45291 32.790527 -11.132238 -75.826515 -5.151041 3.709026 24.099468 -135.4976 120.29035 123.229614 64.156715 -85.44594 -151.50334 93.97088 142.62923 -94.03867 -52.388668 152.79886 -5.1330123 123.03017 -139.70412 -20.933828 -45.94313 29.318619 -41.007168 -156.45207 8.34725 59.824535 -78.36094 -22.955368 -47.348007 39.91316 -26.300804 -236.5101 -28.13054 200.1008 50.281754 79.25314 -0.99551237 -15.213669 102.06304 -89.85423 -7.315017 33.796528 -56.3299 266.72308 -97.139984 -28.592022 4.242313 247.416 148.04892 141.70161 -10.681273 -251.59099 -42.778275 180.34715 -198.233 268.33136 95.06475 -66.43882 144.1331 -5.381123 74.28159 -218.82426 141.59007 341.9657 21.836792 176.17911 18.628735 158.308 217.91374 128.93687 -87.26958 122.975296 140.44017 172.89714 39.925835 -78.12203 274.65277 -232.55652 -47.151897 134.40547 20.563034 -240.18481 -30.30056 -2.3809242 2.6723487 203.03084 125.341896 82.0775 -102.5843 -124.445076 -62.125275 -254.12323 -34.290073 52.010178 -158.78818 332.64496 109.500534 -128.91884 -91.201546 15.936076 -42.605247 162.32693 -122.320015 23.26263 -25.933783 107.76232 35.095272 70.209816 147.28381 -75.287674 15.65696 -44.44094 -39.292603 109.84782 -47.413166 11.857145 -77.46715 70.79407 -77.55656 199.87114 -39.98594 -65.16636 13.331204 -101.66555 96.19756 -30.703358 -87.06224 28.845934 3.870418 62.790165 -52.722122 41.128494 156.15462 128.70169 34.344215 73.09889 -157.15121 101.04852 58.02042 82.2072 46.18542 -26.509792 68.40188 -5.0234785 122.373886 81.52219 77.91769 -33.44943 -109.57875 14.873606 -302.2351 -90.78128 7.4956694 -82.8268 -131.14444 -70.72258 -154.44208 19.014624 -70.14865 -16.79039 36.840763 54.633102 110.0864 -14.089293 12.776349 95.80895 49.19814 -40.275806 -62.752453 53.864655 -232.82274 -198.14677 8.53796 39.55289 -44.60503 122.66283 -49.806816 -92.25955 -79.32041 199.14514 97.36583 93.835304 97.35455 40.087044 131.86581 61.022938 -220.17615 -119.28371 -93.0419 -77.11184 -33.80672 -82.65774 71.68918 -84.807304 -97.46744 8.894087 10.458963 74.05138 45.509937 22.636528 41.184353 65.97237 16.06437 263.78354 29.547508 132.8294 -14.672064 -75.07003 41.48156 -9.963472 -120.19437 -24.029842 69.14884 71.10449 -167.9004 -173.01216 -109.541046 67.6444 -23.073742 18.270758 -64.523285 255.67151 -97.32989 33.703583 -173.30038 -7.507303 -45.84483 19.97911 25.283339	Disulfide-linked d(S-TGCGAATTCGCT-S/S-TCGCTTAAGCGT-S) is a cyclic oligonucleotide consisting of TGCGAATTCGCT and TGCGAATTCGCT strands of DNA linked by hydrogen bonding between the base pairs and also covalently via two disulfanediyldiethane-1,2-diyl linkages between the N-3 atoms of the terminal thymidine residues.
86289245	3.2351844 5.251972 1.0205886 -4.299115 2.688348 -4.91788 -0.5050697 5.5540166 -3.1826553 4.0344396 6.26867 -7.2514744 0.3265561 -1.2163115 -1.4940968 -2.8401628 0.15437487 3.6970527 -9.595837 2.3333256 -5.848622 -5.5757875 -2.8034544 -9.5964985 -4.166124 5.638818 0.18621692 8.578119 -5.8281097 -4.2762623 -0.94017303 -2.0299075 0.28191638 5.0055094 5.7957315 5.6319685 -2.5510101 12.364952 -3.2512276 4.6758323 -4.0326676 -4.1806793 -1.0179025 -2.9848378 -8.778652 0.48222274 0.58979243 -0.013456881 -0.8084394 4.258473 6.4862566 1.853241 4.4518523 4.474348 5.095002 -5.449197 0.5017061 -1.7821722 -1.7754455 -3.8477483 -1.2052304 -8.4103565 2.8228042 11.209084 3.828194 1.0567533 -0.92514086 -1.7121832 4.074865 0.20999387 0.12562093 0.57635325 -5.236036 5.6863017 -0.45976794 1.3390951 -3.2737963 5.8737674 0.8470298 1.7074432 -4.4536505 -2.956361 -0.34151468 3.3462331 -0.20051757 -1.0025272 4.4702907 3.394506 11.859281 -4.515643 -0.03879085 4.227076 4.9609156 -0.34654742 -0.8818982 0.53153515 4.4373145 -2.0885103 5.766005 5.2970624 5.735204 4.285102 -5.541189 -2.658555 -7.4066043 2.1192527 1.6464696 -0.9301944 3.462587 9.792953 -5.5432982 2.388282 -7.0303926 -0.26236168 2.978803 -0.96145403 -1.178403 1.6687429 3.5816555 7.4502954 9.467261 2.5056396 -9.9964 -0.39419335 2.9635422 -12.1031065 8.662433 8.656176 0.99789697 6.8885427 9.978945 -4.2481713 -5.242693 7.006155 8.355383 -0.8781441 5.8552256 2.6820312 12.272288 2.017464 -4.6398196 1.6564522 -1.3135787 3.829716 10.104334 -13.442656 -4.4674687 11.32212 -7.2803288 2.9482198 4.68331 1.4634972 -5.865873 0.51310605 -4.3856497 4.816678 7.1222715 10.211849 12.475839 -1.5067507 -8.667394 1.6589348 -7.975263 -5.3811517 5.573654 -1.0671887 7.760689 6.2044487 -5.8497863 5.091307 5.279117 8.13399 1.7993762 -0.5821979 -2.5053644 -1.8280177 13.064625 4.5120206 -6.9019046 -8.632065 0.6044431 1.3792245 -4.627622 -0.044460535 6.9200325 4.0207863 0.07480798 0.23400874 2.5322468 4.957149 3.0565486 10.171089 -0.31889445 -1.6389816 -1.117601 1.7249116 1.6738552 4.3872824 0.37524107 0.18676949 -8.645859 -2.2362711 4.4016767 3.9074855 3.3138928 -3.2766469 -0.44035447 1.8035171 0.5605272 4.183235 -3.0030925 -1.6419724 3.216485 -6.9767404 0.34499002 -0.25579906 -6.058079 0.37875545 8.234477 -1.7974807 -3.9641674 4.4757366 -4.303633 4.2460017 -12.952541 0.25170168 -3.679783 0.44781294 -4.8441467 3.3717585 0.79524356 2.6245856 -4.9932184 -3.097669 -0.8831884 0.39887804 9.16306 -0.96668446 -4.2472773 0.0548016 0.52133495 -0.7470237 2.1568904 -1.5112168 4.309248 0.88884073 1.414731 -1.7537599 -1.1661999 4.2725782 4.3535714 -0.57765704 -0.38663378 -0.21466553 -0.09054217 -1.4998747 2.5659747 -7.353802 -4.3086243 -2.533302 0.9792058 -4.84888 -0.1466569 -3.5540793 6.636186 -1.1786934 1.2931492 -5.7728353 3.6284056 -4.3074226 -3.199859 -1.1525148 3.5411105 -1.5500157 4.4590507 9.741699 -4.5255656 -7.5688114 4.4431767 -1.2980483 -1.8586442 -3.1366026 -4.7146516 -2.481686 6.270031 0.20129627 3.2839565 -1.527203 4.9797354 2.696608 5.813531 0.052251257 5.284062 -1.0604717 3.7635412 -5.846461 1.7529173 2.0382063 4.2087193 6.287135	1-dodecylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as dodecyl It is a conjugate acid of a 1-dodecylglycerone 3-phosphate(2-).
8761	-1.3010415 1.9146544 1.5484602 -1.7917604 0.3266045 -2.1327403 -0.11011152 1.6000844 -2.5092716 3.626112 0.7663588 -3.2711337 -1.1019926 -0.62305415 0.3453083 -2.174419 1.7777703 -0.967883 -4.1479936 2.4359078 -2.3795881 -2.6949549 -2.1625767 -5.7182326 -0.6761072 3.6492865 0.76351017 3.0912337 -0.7640841 -4.390255 -0.3096673 -0.73232955 -1.3061816 3.6245103 2.643254 2.115691 -2.325262 6.999829 -0.2379191 1.9751734 -2.703234 -2.1559799 -0.9387847 -1.2914896 -2.5383978 2.8063903 0.4640321 0.4327629 -0.3262143 3.5737128 0.8249584 -0.5044482 1.3328367 2.172875 1.2694913 -1.0875759 1.8641528 0.013613388 -0.3426191 -2.2808719 -1.771514 -1.6033678 2.5843153 3.2416673 -0.43322018 -0.08188498 1.0089903 -0.8141186 -0.3018695 -0.4424668 0.6615406 0.3602875 -2.6133006 1.8965659 -1.9297473 -1.343171 0.2591919 2.721303 2.432674 0.064726666 -1.4984503 -1.7326341 -1.852977 0.57947624 1.8578906 -0.15145847 1.4550447 3.6519308 3.6391273 -0.39361447 -0.4554549 1.8610936 0.26336962 0.071648195 -0.8722026 0.23608431 -0.19037363 -0.6379909 1.7472098 1.5201392 1.0161759 -0.28014937 -3.0344052 -0.7821478 -2.2858815 1.0490279 0.5073186 1.767804 0.42016253 3.1359265 -3.2624736 0.549242 -3.907903 -2.9317281 1.5075554 -1.5360838 -0.8249941 3.4938703 -1.3783967 4.5614777 3.1150482 1.7224298 -3.4082756 -0.5391623 0.912177 -4.306936 4.2720165 2.8920252 -1.4507458 2.8756607 4.255709 -2.0826128 -4.1055655 3.1632347 4.504922 1.6135153 0.4488502 -0.27119505 7.782594 0.95077384 -5.0194097 1.0469797 0.5138017 1.33415 3.2605932 -4.510094 -1.8869729 3.602198 -2.5848846 2.5418324 2.6899967 -1.597814 -3.0817537 1.368447 -1.6546037 0.8358413 4.78794 2.2916014 5.8914146 -0.73525226 -5.1039352 -0.4031241 -3.3020341 -2.1317291 1.8155978 -0.69922316 5.5728726 3.5365143 -1.9618535 3.2887738 2.2248976 1.4529567 2.5633895 0.80727017 -0.6459704 -1.3881867 6.0840154 4.252952 -5.9665117 -2.882576 0.63855064 -1.610259 -4.6853056 1.2394887 1.8632737 0.78881365 -0.62726027 2.4000435 0.22783428 0.66691816 3.4623346 3.3039856 -0.60531676 2.5254433 0.005787249 1.4889958 1.9623468 1.7778339 0.6963055 0.5388508 -1.7513568 -1.6876704 1.3551812 3.3094976 1.0869128 -2.446492 0.96334213 1.1279519 -1.0454596 1.9323852 -0.2719931 2.580349 2.0686805 -2.779272 2.3324795 -0.7204591 -3.7141976 0.7024238 3.2440748 -1.1660483 -1.5878308 1.0684443 -2.0421987 4.1150084 -4.405319 -1.579776 -0.43492177 2.9280097 0.42221707 -1.0244594 1.3100537 0.6811657 -2.7537162 -0.89867425 0.10897993 1.9244015 1.5758063 0.10554393 -2.0118895 0.9718118 0.5213808 -0.007370267 -0.63750136 -0.30250362 1.797871 -1.2367554 1.2270186 -0.31105435 -2.382345 1.2209976 4.5022173 -0.48564357 0.8072218 1.7177953 0.07730094 -2.7874 2.7148285 -3.2627974 -1.3262924 -1.6994041 1.5096569 -3.3353682 0.7871883 -0.22626877 2.1765342 1.8541448 3.938334 -0.9195212 2.8996754 -0.88243586 -1.3742831 0.98648614 3.1988037 1.3105586 5.5465336 3.1886196 -2.7461972 -2.3426654 0.2792155 -1.467444 -3.1928294 -1.0118133 0.20314167 -2.3024592 2.9857829 -1.0591304 2.0400617 -0.625606 2.5612307 1.0041523 2.0890272 -0.56113034 3.183622 -0.87128067 1.4391357 -5.141283 1.5282077 1.5349526 4.822762 2.5015576	N,N-bis(2-hydroxyethyl)glycine is a bicine that is a Good's buffer substance, pKa = 8.35 at 20 ℃. It is a conjugate acid of a [bis(2-hydroxyethyl)amino]acetate. It is a tautomer of a [bis(2-hydroxyethyl)ammonio]acetate.
115171	0.0410102 5.2304554 -5.140131 -0.74995023 -2.165962 -2.6103475 -7.1305757 1.2357259 -1.9638588 1.1419758 5.005014 -5.4953423 0.54039985 8.091764 -0.59638053 0.029648617 4.720444 2.392869 -6.248275 2.899239 -4.043983 -0.08717108 -2.329677 -3.0701296 -0.1772956 -2.1424212 -1.1485533 7.69327 -0.8651116 -3.3049002 -1.0011599 -1.0995235 3.0481627 4.181261 2.4677093 2.9242039 2.5736382 -0.7609524 -0.068192214 -0.520803 -2.80718 0.40693635 5.585927 -3.402038 -2.1905136 -2.6997066 6.2016935 -4.9575343 -2.4910903 -0.2309913 6.133758 1.3311017 1.9574335 2.3372967 -2.876277 2.316322 -2.8509474 -3.094562 -3.3663313 0.12891768 0.7386501 0.53480285 -3.3374457 0.95638406 -0.66367024 2.5369015 1.278688 3.5401173 -0.81484383 2.363415 1.3930761 1.5456696 1.6552532 -1.5153645 0.88914734 -3.2438607 -0.28517175 7.5753946 7.6845846 6.547347 0.019045472 -4.7872977 0.44407684 3.2573745 -0.055777 -2.4765959 0.39298344 -1.2328736 11.009813 -5.8501854 -0.13465357 -5.5870495 -1.0378218 1.8321393 -2.3900971 4.7630477 -1.9705256 -0.87724376 -5.7356615 1.4592664 -1.7444007 -5.849618 -7.0315557 -0.96857744 3.9975312 1.3246504 -1.505014 -2.6891913 -2.2372684 4.212991 -2.8545377 -2.817225 -1.0742987 -3.1132305 5.5814342 -2.2916985 1.2401922 -0.00966765 2.083646 5.3076205 -0.48709315 -2.406467 -4.4852076 -2.4633145 5.381641 -3.9125524 6.040703 3.2854607 1.4272158 4.462657 4.4031897 0.4109907 -8.686429 2.6733701 8.173633 2.8089168 1.8347476 0.21574433 0.9856966 5.601259 -0.28942564 -0.6336664 0.3200817 3.8979926 4.1247687 -2.3169947 -5.190432 5.1746736 -2.0299418 -1.3396738 3.5496058 -4.1999316 -7.282522 1.2992088 -0.531643 -3.1625447 3.2455602 -0.78572387 -1.5700431 -3.7381003 0.45182738 -0.31007585 -8.155385 -1.8273137 0.27150452 -5.477517 9.236843 2.9889264 -2.3133051 -3.512588 -2.9807222 -1.7451447 6.014194 -1.8589325 1.1935599 -3.2428217 -0.82748455 -0.51833564 -3.2050195 3.799474 4.940491 0.7349174 -4.3917665 -1.3843256 2.5876582 -0.66791904 -4.18209 4.158984 -2.6388412 -0.3952155 6.733883 0.080620594 3.7198381 -2.4204636 -4.209529 -0.5074861 3.6624072 -2.8716133 -1.0995418 0.44796574 3.3947103 -7.3482757 1.5824084 3.103726 2.8068547 4.428456 1.512706 -4.139816 3.3040545 2.3203588 -0.21935529 4.2751036 2.875534 3.1885715 5.4879303 0.6289761 -1.0187519 -1.6653053 -3.6714344 0.33394647 4.802215 -9.0112915 -4.755039 -2.986455 -3.6834488 -1.432165 4.65956 -5.8738637 1.1437486 -3.033017 0.6351446 4.0596757 4.692187 -0.6206162 -1.6674443 0.9539533 -1.1651478 0.9128429 1.0138538 -1.8945606 -2.727568 -7.9804196 -6.3448114 2.3701963 -4.5337644 -1.8737254 6.3881054 2.1347969 -4.6320868 -0.046721406 4.111179 4.8183002 4.407327 -1.3864955 -5.2457027 0.7955735 3.6901224 -2.1089237 1.1792258 -5.2241297 -2.9748802 -0.5140469 -5.18812 3.7561307 -8.194646 -2.985219 -1.5254294 0.45567846 1.8573544 4.285406 3.2722278 -2.650619 -0.853911 8.172611 7.4825273 -4.3852816 0.7336645 2.5965548 -3.5754979 -3.863487 -9.943518 -6.054496 -4.4838343 4.605587 1.4497464 -2.8203375 -0.4866833 -1.666985 3.9438078 1.4626884 -0.2202174 1.6750555 5.326539 -1.7559752 2.5223362 -3.6740682 2.9605715 1.057278 -1.6231995 3.8458278	Chlorphthalim is a member of the class of phthalimides that is 4,5,6,7-tetrahydrophthalimide in which the nitrogen has been substituted by a p-chlorophenyl group. It is used as a herbicide. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of maleimides, a member of phthalimides and a member of monochlorobenzenes.
15958474	0.7387062 3.5055487 -3.5373683 -3.994502 -2.845476 -6.105684 -5.0463 3.289995 1.5294392 5.259639 9.082609 -8.94536 -1.0734152 15.16398 7.84769 0.53840464 13.21191 -1.4175141 -14.007802 4.789114 -4.075198 -11.867337 -3.2000058 -5.586831 0.0926695 -1.2066889 1.4332385 13.891399 -1.9680808 -3.480713 -0.28049847 -0.63289505 3.1809008 4.584279 5.828734 2.1245515 -0.46155766 4.1094704 -0.3814228 -2.701485 -1.818432 1.6860073 3.6041706 -8.010811 2.5835278 -1.161783 7.1505923 -4.2946205 2.1970115 9.228369 7.633197 -3.153535 5.4223557 4.9644303 -0.05323915 5.773276 -7.41872 -1.0943861 -3.489678 -2.300247 0.31157005 -3.898759 -3.0906892 6.856332 -3.0152528 -1.168497 2.7885985 4.4217467 -0.16849023 3.7868218 2.2072654 -1.9253585 -4.7459774 0.03771399 -1.2824053 -6.8888345 -8.078924 12.834454 10.357271 8.040967 -2.8756506 -4.974107 -0.89631647 2.6638768 2.1681032 -2.6212614 -0.21985066 -4.946073 12.405727 -4.356954 0.4175624 -4.5425787 -1.7697306 1.6438459 0.25929 2.74886 2.5425036 0.8429649 -6.3502555 -1.9384267 2.785236 -11.69006 -10.715898 -1.906504 7.570015 3.306053 -4.16065 -5.377068 1.6745335 -0.2737954 -7.7583265 0.9574986 -1.3325696 1.1774641 8.465688 -7.5384293 -0.00023245811 -3.279463 5.8792176 11.03459 4.857017 2.237411 -6.130602 -3.7345016 9.560372 -9.75717 7.8408794 4.8339343 -7.152934 5.0648746 3.2483475 2.332229 -12.409416 3.3479223 13.918146 6.2940063 -1.3892612 -3.348704 7.665105 11.67191 -5.9795322 -3.8402448 -2.3142707 8.818102 10.1689825 -8.447989 -2.9172497 3.159377 -9.415155 -0.3813117 4.7301555 -2.3175142 -16.837364 4.2676105 -1.3991898 0.20009904 7.687955 4.8396378 1.4535272 -8.787878 -5.062984 2.4880743 -2.3082268 -6.094925 3.7204282 -3.5693507 13.500063 6.8214684 -5.687295 -6.1350694 -0.4568028 4.913778 5.9934206 -1.5698074 -0.7343045 -1.3881881 4.0092087 3.5280437 -2.8446422 4.740042 3.6023383 -1.7379581 -10.16388 -3.6228428 4.9767156 -3.3989713 -9.314951 4.0283403 1.3113916 1.9270067 7.3345804 2.6185884 1.7635292 -0.93715876 -5.7696548 -0.28384852 5.7937403 -2.665749 -1.1551081 0.087289505 2.0901668 -7.722204 3.8988147 6.4270234 -1.5253885 -0.8640487 1.6801476 -2.5009222 5.9419894 3.796317 -1.9765321 6.3921566 -3.2003317 -2.7003636 4.012357 1.6641335 -0.50354874 2.44185 -1.3587011 -2.9604309 2.59196 -6.339764 -5.691031 -0.90583694 -6.9032264 -3.7279272 5.65215 -1.1116593 2.3462234 -2.4901454 4.810348 7.52339 3.640884 -3.1360922 -3.0494707 1.3597939 -1.0468152 0.30978376 -1.6706569 -7.8843026 0.6690381 -5.3106833 -6.300075 -0.4694195 0.58028156 -1.6326327 2.261749 1.9163196 -2.7187786 0.24499834 1.8565092 6.0319066 2.1024258 0.99316424 -2.7809308 1.1625235 4.795241 -9.144024 3.2950902 -5.4203844 -2.5785053 -5.613005 -6.5218415 3.0157952 -9.085332 0.1496511 0.9207202 1.3423444 3.9787183 3.9507196 4.3495965 -3.0750237 -1.3007934 13.424573 9.727876 -3.2017 3.5764751 5.9155073 1.1894149 -3.45736 -14.304694 -6.0954533 -5.693297 5.361631 4.2201977 -9.313185 -1.4067447 -0.38056776 10.412913 3.8071558 3.0136282 -1.2330104 11.973058 1.1017764 -0.66286165 -9.559522 4.730993 -2.721644 3.647189 4.7290535	5-O-demethylpaxanthonin is a member of the class of xanthones consisting of paxanthonin in which the methoxy group at position 5 is replaced by a hydroxy group. Isolated from the roots of Hypericum roeperianum and leaves of Hypericum styphelioides, it exhibits antioxidant and antifungal activities. It has a role as a metabolite, an antifungal agent and an antioxidant. It is a member of xanthones and a polyphenol. It derives from a paxanthonin.
44178755	0.80456215 7.7630363 -1.8952606 -4.5444775 -3.887323 -11.953505 -9.648284 1.9420223 -2.84661 5.722507 10.029259 -7.2238283 4.1599674 8.053758 3.5077863 -1.5177897 3.6602747 0.11091995 -13.234184 6.83222 -6.105939 -8.352332 -3.9943874 -7.8854694 -4.8592544 -1.1290537 3.1775637 13.696007 -1.9828855 -6.8521476 0.98659384 -4.7789187 0.22318298 5.569111 8.0213375 2.3859966 3.0998614 4.0235224 -0.68080556 0.37619758 -4.102077 4.4108024 4.519314 -6.1692104 -3.0233958 -5.33567 4.3932085 -2.4017403 -2.3336318 6.4240203 11.930338 -0.90849423 3.3592706 1.6406611 2.0339417 0.10295206 -1.8918867 -0.99867594 -1.3579364 -0.90202236 -0.72082585 -2.182308 -1.666654 7.221934 -3.7405465 3.496812 4.0557146 1.785001 3.3948548 -1.7361264 0.7772275 6.498389 -6.8478875 1.617397 -2.4157665 -4.2006917 -9.745247 9.3983135 6.1571894 9.384352 -3.0679526 -3.6835554 0.76492506 3.8417962 2.3879216 -6.9404655 0.4153195 -2.739835 12.800438 -4.730286 -0.22231857 -4.7636356 0.13007638 3.9087348 -3.1952865 0.9791783 3.258645 -1.318232 -7.5647855 -2.425012 2.8939257 -5.4250264 -7.814627 -3.3015974 3.8663208 1.688437 -3.0516014 -6.921613 -1.4789071 3.8979807 -4.4072175 -5.3840303 -4.839537 -0.91492474 8.290552 -2.858175 0.7020886 4.381024 4.650512 5.943001 3.2956648 -1.2964705 -4.0232644 -3.668136 7.937037 -13.054838 11.645421 9.718602 -2.7338252 5.3277607 7.0879073 1.1104207 -12.44262 4.5699635 10.518273 3.6134727 0.23619463 -1.710017 7.3880444 7.803975 -1.1883237 0.03947682 -0.9841955 4.8429995 10.477842 -12.216629 -2.9094791 4.7777805 -5.3974743 -0.69118553 3.7738466 -3.6095595 -11.888623 3.37657 1.4920166 -1.2290471 6.078052 3.2316499 5.144531 -7.6488843 -7.384719 0.9388021 -2.050212 -6.370739 2.6615105 -3.1661758 13.363792 7.7216496 -8.639112 -3.225645 -0.2443794 6.7103 5.2071505 2.6484246 -0.31017745 -3.565985 6.549171 4.539662 -5.2618914 -0.9658803 3.913092 0.5715134 -10.497195 -1.2264001 3.5868735 -0.55151 -8.313803 2.3669195 -0.111725345 1.7880605 7.764115 5.2611217 3.8534524 -1.9992304 -1.1013341 0.02643191 9.945908 1.0771247 1.6439853 2.890525 -0.44834018 -5.6293483 3.3282762 7.514476 2.0098732 0.39120173 2.5840678 -3.177062 6.2710686 3.7019231 0.8604686 1.3972319 0.9702482 -3.1415472 2.741935 3.9547553 -2.7529707 -0.75901175 1.4106227 -2.2863593 2.5483828 -4.636625 -8.627846 0.35946387 -7.636845 -0.3152074 -0.23934554 1.8775437 -1.3868316 2.7825222 5.109552 9.836933 2.2895877 -4.09061 1.3356633 0.32005352 1.4911387 0.16355015 -4.05908 -5.517786 -2.3090951 -2.3117807 -3.3325658 -0.47980535 -0.017451912 -2.583669 -0.5170256 0.9652838 -6.621735 -1.978737 4.837054 6.0241575 0.2555933 2.8376935 -1.7172594 2.2608483 5.716566 -5.408707 -0.10381207 -1.833737 -2.2722883 -3.2870002 -5.7246895 -0.5179816 -6.8522625 -0.3092646 2.1262918 -0.24927482 3.5744417 0.725157 0.8875275 -4.111301 -1.4763048 7.382254 8.517261 -1.3368398 2.0974114 2.7906432 0.5432499 -0.7162886 -10.257746 -2.5499747 -2.995721 7.8212028 5.200692 -3.1887848 -2.176326 -1.490273 5.19213 2.748308 2.5767272 0.0355663 9.725278 -4.2401075 -0.012970109 -11.392943 3.0402827 -3.6927626 1.0198 6.3297153	Brevipolide B is a pyranone that is a carboxylic ester of cis-4-coumaric acid. It is isolated from the whole plant of Hyptis brevipes and has been found to exhibit cytotoxicity against HT-29 and MCF-7 cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a member of cyclopropanes, a member of phenols and a member of 2-pyranones. It derives from a cis-4-coumaric acid.
49791943	0.65193874 2.764476 -1.3961942 -0.8222808 4.2286887 -1.6431922 -4.454751 2.9904883 -1.2752191 2.9392488 1.5621476 -2.5762575 -1.6679606 -0.9008865 -1.9400629 0.35304636 0.90733975 -0.4355526 -6.680315 1.9885614 -3.2097452 -3.6202393 -5.628405 -4.2065578 -1.4596101 3.0437126 -1.1760633 3.7956843 -0.44598484 -2.4566371 1.7647022 -2.1246805 1.4666797 3.7213063 2.3356988 0.80824125 -2.1469905 4.1257286 -1.5695207 1.1427612 -3.38639 -1.9286892 -0.1623119 0.72582746 -3.5019348 -0.87272596 0.6301422 0.54514384 -1.4143373 4.318164 -0.6243887 -0.47293282 2.0286188 1.5759078 0.8810203 -0.4380264 2.4060712 0.7557223 -1.0559366 -3.2096984 -0.6027834 -0.7981714 4.588028 3.2558937 0.25143343 -1.0376529 2.5319326 1.840388 -0.48219168 0.4681224 -0.05326455 1.8845832 -2.3715782 0.8855326 0.2153956 -1.0936732 -1.0597508 3.2681222 3.027686 2.4404511 -4.2259274 -1.4335898 -1.2029753 2.8811092 0.34626225 -2.0932865 1.1606671 1.3514996 7.057322 -1.8922179 -0.68418074 1.6917725 -1.3318777 0.91043735 -3.7301807 0.27771014 -1.3780277 -1.3113637 1.3631167 2.7148483 2.1853194 1.4083496 -2.4949784 -0.5863312 1.8559304 0.616229 1.0695924 -0.4520812 0.8381761 4.553527 -3.1279988 -1.1972345 -2.1676788 -0.53128815 4.8063536 -2.7452948 -0.4744023 0.63442725 0.72506595 3.3955426 2.531802 0.85153264 -4.9117937 -0.29853415 0.57473385 -5.2378716 3.868141 2.7739654 -0.3815761 3.8821278 3.7879252 -2.2512546 -1.7848554 4.8087 3.7969725 0.28633153 0.6876699 1.0615542 5.9998717 2.5185843 0.33521605 -0.23554146 1.3257768 2.8027554 2.1021714 -5.0267863 -3.5504065 7.7713904 -6.6531606 0.9710542 2.2739024 1.4346327 0.86278677 0.96968377 -2.327541 1.7807109 7.338185 2.6789412 3.5153909 -1.4868536 -3.8802633 -1.7350686 -4.386614 -3.679739 2.7887175 -2.0655034 5.9042087 2.810936 -2.4514601 -0.2263073 0.21463662 1.5166476 1.5865569 -2.4392774 -0.13067403 -2.2864108 4.4746704 2.2574828 -6.278261 -4.862955 0.91851616 -0.1118563 -3.122627 -1.4341569 4.7035437 3.4097245 2.4888804 -1.7023362 1.6924006 1.0638572 4.2861743 3.1338809 -1.1731068 0.7422168 -2.9140027 2.0009553 -0.25463602 1.6368796 1.7870442 -1.1340802 -2.1891172 -3.293788 2.3752513 4.121512 1.0497832 -1.1346008 -0.6417331 1.1985309 -1.0891105 0.9335458 -1.5597005 0.24142124 1.1274614 -3.7424805 0.27805287 1.641221 -1.1995409 -2.7951066 -1.1084044 -0.016552337 1.7209384 -0.52158916 -1.6980181 2.9753022 -4.2576284 -2.1507883 -2.9905767 -0.8201139 -0.35944435 -0.16106084 -1.4996476 0.06097758 -1.6834458 0.44248414 0.90600324 2.9066434 4.076222 1.4994632 -0.66187584 0.7582177 0.08973522 -0.17920406 0.15014842 2.3257961 2.9710612 -1.4489517 2.7800672 -0.3675439 -1.1491579 0.6745687 4.3222713 0.7822052 0.2041953 1.2801714 -1.7697052 -1.6689925 2.7337627 -6.033411 -0.6253786 -1.2410362 1.392206 -1.9354059 -0.38839394 -1.0921217 2.5335853 -1.8571521 2.6357007 0.39035398 3.7252488 0.34092337 -1.5084589 0.91142917 2.5472388 -0.534453 5.7024293 0.7291425 -0.17910646 -2.4943662 -1.2345883 1.7017779 -1.6411911 -4.4792676 -0.7775173 -0.29356447 4.624447 -2.7691207 -0.5396427 -0.08866828 2.0513904 -0.96051675 3.8233724 -0.77731466 3.812171 -1.2231334 2.4221241 -5.132837 1.3530748 0.6634972 -0.15491682 2.5939755	Colestipol is a high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. Due to the highly cross-linked and insoluble nature of the material, no structural formula has been assigned and no specific molecular weight information is available. A basic anion exchange resin, it is used as its hydrochloride for binding bile acids in the intestine, inhibiting their reabsorption. It has a role as an anticholesteremic drug. It is a copolymer macromolecule and a polyamine macromolecule.
443901	-5.474697 8.067948 0.88022995 -2.388556 0.556607 -22.363588 -4.9449525 1.1889026 7.805889 3.9721951 6.0450983 -12.360636 -7.4501667 19.888573 11.157619 -1.9879386 9.688408 -5.3923726 -30.721373 13.531217 -8.109724 -15.385827 -5.8738947 -8.924467 -5.3868213 1.8682387 -1.11515 12.47169 -1.0284325 -6.028056 2.0037227 -2.326371 7.274931 10.593215 14.030275 3.296448 -2.4296918 8.36118 2.3220744 -2.8761568 -9.742766 4.065563 -3.0555332 -6.421317 0.51182234 -4.020488 7.986916 -0.4091076 2.3121252 22.44832 11.352281 -2.844398 10.254918 3.4350133 9.780638 2.7650502 -10.037704 1.53015 -6.803723 -2.2097826 -0.96912265 -7.7974358 -2.3533554 5.674248 -3.548172 -1.8351319 3.9217575 6.301192 -1.8170545 -2.1553628 3.4307764 1.855161 -7.121591 5.0353436 -1.9481852 -8.582298 -18.943266 20.089966 7.233571 9.078461 -5.8720293 -9.932868 -2.5204957 1.4056102 4.2581124 -2.5256667 6.0065455 -2.2841518 15.1681 -7.127374 -2.4715378 -8.116593 -0.7223535 0.41671294 1.5225549 -2.0570908 7.063731 3.8689775 -3.302277 -3.254766 5.6752734 -8.543846 -16.644867 -2.269109 13.7317505 5.944142 -0.008937474 -3.500585 4.0160465 1.2678019 -10.532032 2.9499094 0.9101193 -2.565914 19.127392 -11.64273 -1.414722 1.5068984 11.007847 11.665965 11.138971 2.6889925 -13.131127 -5.5124626 11.850029 -21.243134 16.007753 11.403957 -14.971019 7.4430575 2.2811687 4.4639482 -16.087536 11.618217 26.204748 9.334163 2.1974852 -6.224775 12.685948 17.970118 -8.8720045 -2.6535494 0.8888395 7.543477 26.128834 -9.602044 -6.6937 11.674792 -16.280241 1.9189372 15.910219 -0.78914523 -21.33784 5.7302837 -5.227049 6.843624 18.947102 6.7606263 12.633386 -12.50381 -15.448339 2.3224227 -6.6277256 -3.837107 13.985945 -4.9541607 31.303661 10.605372 -9.695504 -5.4868817 6.0855355 11.306083 11.560179 -3.8718631 0.35800397 -0.6832022 11.825495 8.6152525 -6.0430975 3.0112495 -3.3970666 -0.67588234 -15.690143 -3.7013102 3.7875497 -5.6505594 -3.4191773 -2.521408 2.5340996 0.7789071 9.007504 2.0902898 1.8115151 5.3026404 -6.387475 4.0686073 4.1757407 -2.024885 -0.5546921 -0.47130185 3.6516514 -9.04711 5.758196 12.6286125 3.3259938 -0.6865642 -3.8550982 -1.525483 5.4029613 8.159908 -0.5430374 4.8878183 -5.3142776 -2.9275055 -0.6052716 7.840345 -1.400175 7.167652 1.3815099 -8.942808 0.60945845 -12.074795 -5.1845074 3.8405485 -8.66278 -9.390091 0.8498442 -2.6501033 5.62182 -3.2007842 5.3834453 11.414307 5.6196127 -0.09190147 -6.6787357 -0.19219945 5.638146 1.2526733 -9.676486 -7.3247814 -2.7923524 -8.894401 -7.5039997 -1.0207012 8.482441 0.37527853 5.1463037 -5.8300314 -4.689553 -0.940029 3.6486251 8.885627 -0.11896473 5.98297 1.4790093 6.039698 3.1904285 -16.876785 -3.9954877 -3.423407 -6.936578 -7.763461 -3.7542968 5.174362 -7.0514007 -2.6473858 3.1418285 3.8435361 7.167362 5.744811 4.7321453 -4.192269 -0.19554009 10.4041195 21.07393 7.81742 4.4014325 1.0164208 7.6697755 3.4039834 -9.171381 -10.0108385 -4.614463 7.808717 12.295236 -10.653104 -1.3743176 -4.495685 16.460121 4.561548 1.743962 -3.322733 20.27797 -4.1893654 5.387678 -13.878984 0.7144959 -6.13226 7.253526 7.2037168	7-O-methylvitexin 2''-O-alpha-L-rhamnoside is a derivative of vitexin having a alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety and a methyl group attached at the O-7 position of the chromene. It is a dihydroxyflavone, a monomethoxyflavone, a disaccharide derivative and a C-glycosyl compound. It derives from a vitexin. It is a conjugate acid of a 7-O-methylvitexin 2''-O-alpha-L-rhamnoside(1-).
21117855	-0.3499558 1.935301 0.7879451 -3.4814837 0.81846833 -3.944176 -0.36263287 1.3513988 -2.9577932 1.8039427 2.2412562 -4.0176334 0.74173445 -0.6635467 0.09563363 -1.4904808 0.6990534 -1.4570111 -4.2640266 2.784651 -3.6928396 -3.9183004 -2.0072873 -5.115041 -1.4295108 2.51576 1.9642664 3.366772 -2.357796 -5.3437614 -0.8483244 -2.679737 -0.3635991 5.281658 2.7236547 2.942671 -2.7065945 4.214211 0.9702487 5.0454993 -0.8894029 -0.6617658 0.403537 0.9167149 -4.5885396 -0.17086127 0.34755805 1.0677727 -1.0888647 3.727411 3.0709398 0.57597405 1.3764431 3.1304526 3.7327344 -0.8192152 1.9419181 0.986144 -0.17530967 -1.7565436 -0.61687446 -3.6799288 3.3056247 5.355266 -2.4634285 1.8419142 1.3052332 1.045623 -0.54215544 0.5014723 0.34287158 1.7634237 -3.8711605 0.41198024 -1.7100785 -0.76445717 -2.6254091 -0.6512836 -0.3282499 1.1059911 -4.3236785 -1.1028035 -1.4959564 4.010005 2.4419081 -2.3483737 -1.2931002 1.7136742 2.8770165 0.27241033 -0.2186854 2.3645587 0.29720563 3.4244368 -0.25621292 0.57133436 0.1866659 -1.0803485 -0.4864574 0.8207756 0.5543828 2.0554771 -1.282233 -1.0004059 -1.3299717 -0.8066915 -1.3323387 0.41844416 -1.0440359 4.907988 -3.078655 -1.6871066 -4.190614 0.23325816 -1.1062176 -1.8317758 0.7552333 3.0807858 1.8213825 3.1853962 1.3532689 1.3046069 -1.3289276 -1.0639132 2.1849813 -3.329971 5.913627 4.665667 -0.8625316 2.1046195 4.867983 0.7880585 -3.6858656 5.3727665 1.8893366 -0.37871456 -1.2308623 0.43910646 7.334003 0.9005505 -0.88230926 -0.4317814 0.35046452 3.7904863 5.4828186 -4.865484 -1.3722994 3.2017043 -2.8634322 1.2021527 -0.43910244 -0.28404576 -2.8740382 1.5995963 -0.66120815 -1.0139703 2.394184 2.4219012 5.1282754 -2.3051639 -6.6436763 0.66437626 -2.2150621 -3.711703 0.8130528 -2.6630297 4.8989735 3.8713553 -4.447674 1.0639939 -0.12611693 3.2311788 0.68514705 1.8338041 -0.3126534 -1.7714099 6.9692554 5.26097 -4.909565 -6.165037 3.150693 -1.1776046 -2.5522227 2.5159273 3.478352 2.3114364 -2.9594882 -0.30062616 1.6290182 2.9622803 3.973813 3.6300051 1.0118084 -2.7344072 -1.1114967 0.2858522 1.1621255 1.7627444 1.9058723 -1.1871084 -3.1469076 -1.8928988 0.6958007 3.314727 -2.187129 -1.4418821 2.4944355 1.3219067 2.0783303 1.9770782 -0.96240735 0.042044796 1.2584808 -1.3653429 3.2661011 1.9994932 -5.0295644 -1.0409069 2.347643 -0.024433553 -0.7310738 2.9488437 -2.9427748 2.300371 -6.783491 1.0420407 -1.2851443 2.0010402 -3.0140095 1.89283 1.4306833 1.246426 -4.383851 -2.3677428 0.9333081 1.6925498 2.6628401 -0.10683516 -1.2502173 0.3114748 1.8889209 1.3228102 1.1208735 -0.68431735 0.8565809 -2.5841184 1.8025212 -1.7749385 -3.1426125 0.91326416 4.103277 0.9897925 -0.61128175 1.1824576 -1.0239586 -1.0253388 4.535005 -2.307532 -0.25127286 -1.1383679 1.6208333 -2.9644895 -2.9376569 -1.9672686 1.290378 0.99652934 3.1489084 0.5441554 4.8925886 -1.7741928 -0.7808366 -1.0716763 3.2430246 3.9285834 3.636672 -0.5194638 -1.1945488 -0.8414883 -0.34110576 -2.176638 -3.0751572 -0.016810685 0.016095698 1.748442 3.7778804 0.81401896 1.2490408 0.1294192 2.2397053 0.34741008 6.8416705 -0.59933007 3.0540147 -2.1302233 -0.7192275 -4.1436043 0.45678043 0.18466263 2.9328418 1.2761244	N-propanoyl-L-methionine is an N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of propanoic acid with the amino group of L-methionine. It is a L-methionine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from a propionic acid. It is a conjugate acid of a N-propanoyl-L-methioninate.
54675860	1.8106263 5.6538353 -1.8695997 -3.4898715 -1.8006037 -6.621904 -5.0819497 2.4202292 -4.451381 3.3024318 5.470051 -4.5061574 2.3149543 3.7585025 2.40746 -3.031602 2.8524213 0.73704755 -6.872049 3.1425078 -2.3798127 -3.82945 0.32387072 -5.489892 -1.9924204 -0.3766571 1.884824 5.4156494 -2.5530758 -4.5063925 -3.0508552 -0.45817927 2.6542585 3.256725 2.3203523 4.6297674 1.3686397 1.725259 0.89068276 3.2765596 -1.6319014 1.1881963 1.2509288 -2.2119398 -1.1148847 2.0003517 4.788464 -3.3417935 -2.3208117 -1.2059293 5.2460327 0.73467445 1.2131829 3.4013388 -1.4375354 0.4909218 -2.5923545 -2.5725944 -1.7923075 -1.2329284 0.40824974 -0.44989622 -0.8580685 1.4785076 -3.3262408 3.7386348 0.62097514 1.8437227 -0.4096619 -0.2126792 3.2938364 2.943283 -3.8607745 -1.5368788 -2.968983 -3.443197 -5.5365 4.022193 5.7653375 5.854021 -0.14359121 -4.7972794 -0.14414793 1.8550825 0.13582444 -1.1661253 -2.5594158 -0.10376552 4.4546485 -0.9196709 -1.6872067 -3.9090366 0.19177556 2.1934557 -1.0339187 1.429608 1.2363473 -2.5941486 -5.4985857 0.43816018 1.3071287 -5.1960025 -4.497547 -2.9869082 1.0721068 0.17987275 -0.8290812 -2.5535762 1.7623698 0.39704263 -1.1089232 -1.8724941 -5.3966823 -3.4221966 3.896955 -2.1455362 1.2955629 2.721059 0.7044823 5.777949 2.962938 -3.1375172 -1.9083836 -1.6754531 5.0250506 -5.4006586 4.948525 4.8563147 -1.5456378 1.181494 2.9241936 -0.6195889 -7.1988573 1.7940611 6.1837068 1.8399465 -1.0118376 -5.657427 3.083036 4.0669217 -0.8763824 0.6997234 -0.8519268 3.95069 7.380314 -6.551544 -2.729286 3.0031278 -2.6031158 0.045927227 4.405376 -3.386404 -7.2221975 1.1659703 -0.013067558 -1.1720285 2.7873278 0.8583091 1.2821417 -5.5754213 -2.4697692 1.5655427 -1.6519499 -1.9981657 3.8224947 -3.3582218 7.3136053 4.695353 -2.4191318 -2.4876475 -1.2289941 1.9480417 4.974716 -0.016732084 1.690969 -1.1224823 5.354686 1.1294451 -3.1792104 -0.41192314 5.6254916 -2.645157 -6.6204343 -2.38164 1.4446006 -0.278802 -6.5688686 2.1283178 -1.861541 -1.0125945 6.9812074 0.94281495 2.4452782 -1.3725333 -3.1522746 -0.52411366 5.738198 -1.0575076 -0.69251454 -0.9816454 -0.20889606 -5.2394595 0.9467979 2.5159464 -0.4924827 -0.21306582 2.3340042 -2.8864198 6.0119424 1.2473739 -0.6565405 5.86154 2.8899002 1.1560711 6.2996516 -0.14364882 -1.7499539 -0.2954374 0.3019402 -1.0944483 1.6590182 -1.9773198 -5.1723013 -1.304335 -5.189958 1.417779 4.631151 -1.1086361 0.5702624 -1.9337115 2.5473363 6.1096244 1.1795845 -1.5629795 -1.363472 -1.3747245 -2.9710355 -1.3646826 -0.38446137 -1.8042039 0.5130471 -4.1822557 -2.9457126 0.115027405 0.09377959 -1.4721133 1.2687323 1.6186553 -3.3037026 2.371483 2.3176227 3.9865165 1.3022026 -0.24044228 -3.0469637 -1.3090575 4.3686376 -1.4206574 1.538565 -6.5837784 0.71770406 -4.846382 -4.1613092 1.6061292 -4.262199 0.9971389 0.87304497 1.5181166 0.96602905 2.0111337 1.0401697 -0.049134612 2.7436965 7.3277187 3.9203897 -1.3531655 2.0551786 4.042621 -0.9276409 -1.146599 -6.120501 -1.6778008 -2.0089347 3.3999293 0.9155112 -1.4053679 3.8472047 0.49555612 1.9605298 1.2721922 3.3809795 0.57236564 2.2996624 -1.5356919 1.4475217 -2.8736985 1.3383744 2.185301 2.8102677 2.1138005	4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate is a 2-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid. It is a member of 1-benzothiophenes and a 2-oxo monocarboxylic acid anion. It derives from a but-3-enoate. It is a conjugate base of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid.
10054253	0.8539426 8.8761425 -7.5715384 -1.789909 -4.1890507 -12.247623 -12.008534 0.17845231 4.9925923 3.2577784 8.038326 -12.163051 -3.1092157 21.09234 7.288353 0.19129859 13.592568 0.022052214 -23.127882 9.671325 -6.052779 -13.258643 -4.5210195 -5.547651 -3.609946 -1.1298498 -0.95104843 18.297428 -0.9870483 -4.417818 2.8597493 -5.2401934 7.635985 11.156655 10.736476 2.5071633 0.48063618 5.924585 -0.5090493 -5.122937 -3.3934126 3.0498445 0.2895062 -10.791591 3.0417926 -8.0069475 10.475844 -9.610699 3.0501842 10.569797 10.383398 -3.8622017 9.928335 6.642262 1.9405655 5.9850035 -10.285916 -4.453132 -8.367564 -4.9689493 0.9252745 -7.1037474 -4.8608646 11.050757 -2.9587462 -2.9153588 5.71454 12.643883 -1.9533685 4.887929 2.0203967 0.32101372 -5.118251 -2.3330195 0.32765272 -6.7180614 -9.971116 18.564651 14.298851 13.6799555 -3.7114773 -5.690008 -0.43455547 3.4500017 1.0556772 -5.886647 1.0559005 -6.5986743 17.448576 -7.7299695 -1.5932455 -3.9258564 -1.6554321 -0.30230153 -3.4554112 6.32971 0.83976907 4.4595327 -4.6131473 -2.541064 4.409506 -14.08188 -16.794254 -1.9562732 10.64918 2.7504687 1.3817545 -4.351748 -0.9303299 -0.7836305 -5.243775 -2.3617432 -2.617013 -2.133993 15.013488 -8.179073 -0.3075604 -0.35239244 10.374252 10.671732 8.595353 -1.2019866 -9.45514 -3.1973732 12.959109 -13.816358 16.092617 7.1451325 -10.154062 7.658994 7.8223205 3.950271 -16.114838 6.8547096 22.056574 7.096773 2.5940056 -0.42932194 6.2885427 15.683577 -4.09668 -4.8972645 -4.6301575 6.9958925 11.905747 -7.7682962 -4.8442726 5.3027754 -13.929361 -0.2892957 9.4158 -3.7292287 -25.115585 5.20114 -3.406384 0.35126776 14.3523245 3.667929 0.14113554 -9.956826 -10.5866165 2.5007803 -5.2576094 -6.7575417 7.533302 -9.292602 21.442415 10.664891 -9.509693 -9.006497 -3.0359025 7.0052953 10.914786 -3.1517377 -2.1480725 -2.1788683 4.3467298 5.2649064 -2.6115954 5.4833975 3.0233066 0.035250217 -12.31243 -7.379836 6.519473 -6.2624993 -8.057016 4.7214775 4.4638224 3.7945576 5.597157 2.926123 0.1600219 2.56205 -7.2450395 -0.31299213 6.657641 -6.1109414 -0.13678464 2.0798538 5.8940125 -12.750724 4.7325478 9.094972 3.3387465 1.5881519 1.191145 -5.7377534 8.034147 3.8847423 -1.7699618 7.888619 -0.20735541 -3.2338529 1.5113411 5.149012 1.9551352 3.2809465 -2.9922063 -5.1869307 3.4937243 -15.754469 -5.690106 1.7350944 -8.647837 -7.588426 3.0005033 -9.422826 3.7717628 -5.209031 10.792691 9.508587 7.2082715 -0.9769998 -1.7934484 1.7841438 1.7158015 0.14185677 -2.2292693 -6.152898 -3.7122164 -14.123482 -10.114354 0.43485838 3.6431432 -2.9841595 4.6153708 0.85302544 -5.870141 -6.2310376 5.052601 9.056328 4.1384935 3.4054022 -2.1000762 0.42971984 8.110366 -11.5012 1.6220566 -4.9028115 -3.3107743 -7.315752 -6.769083 3.3787365 -10.376757 0.5886904 0.83477825 1.1704291 4.292076 7.912806 7.627155 -6.691202 0.99558127 13.21815 16.649632 -3.4858534 7.6666994 5.753426 -0.0791339 -3.1947792 -20.406612 -7.285154 -9.2971735 12.131715 9.209492 -10.380845 -0.9852204 -1.8316684 10.342184 1.1144005 0.6887731 -0.26783326 16.644564 -5.6346083 2.12425 -13.408971 4.9253917 -2.6619017 1.417959 8.811488	Sch 54445 is an organic heteroheptacyclic compound isolated from the fermentation culture broth of Actinoplanes sp. It is a broad-spectrum antifungal agent. It has a role as a metabolite and an antifungal agent. It is a member of phenols, an organochlorine compound, a secondary alcohol, a cyclic acetal, an ether, an organic heteroheptacyclic compound, a lactam and a member of hydrazines.
164702	-0.8463226 0.9587894 -0.4389108 -1.0170586 -1.7403681 -1.4887844 -0.20466617 1.701695 -1.1527888 2.4772778 1.7052197 -1.1098281 0.85363334 0.03277038 0.05907871 -1.7775594 1.965108 0.46534526 -3.22442 -0.08560641 -0.4336348 -1.8257861 -1.1349161 -1.8482138 -1.0968254 0.38073966 1.1461571 3.4930334 -0.96426564 -2.2711031 -0.7419332 -1.582684 0.061046697 1.6944683 2.2969606 2.369797 0.08425468 2.125439 0.30029905 1.7653663 0.5218449 -0.8126061 0.15513864 -0.99139935 -2.4510324 1.4082946 0.6429864 0.3908448 -0.7245457 1.5240297 1.879521 -0.010569252 1.9831934 1.3230928 1.1811811 -0.19562045 -0.8300418 -0.9225282 -0.045502514 -0.7374552 0.07969461 -1.1846006 0.5100993 2.0116878 -1.6202158 1.1673658 1.290268 0.037894104 2.011434 -0.8463273 1.4871862 1.650192 -2.1587718 0.61624765 -0.92953116 -0.1850326 -1.6522117 0.7613108 1.0595139 1.1489977 -2.1354344 -1.0749056 0.0135833025 1.3238332 0.7990478 -0.708073 0.022680372 0.12855852 1.3333054 -0.7961695 -0.35944748 1.9101335 1.5133609 1.1274912 -0.88694626 -0.33631384 0.90465695 -0.48020443 0.3546886 -0.87602484 0.8751496 -0.147927 -1.6078895 -1.2839693 -1.6527928 0.41372737 -0.7279501 -0.6302235 1.2183033 0.9954865 -1.5490133 -0.51677865 -3.3339505 -0.31664258 -0.5646765 -0.012526706 0.10303099 1.5977623 0.40707865 2.4726615 1.3312433 0.7762985 0.7754197 -0.5338048 0.4840636 -3.411548 2.6903427 2.242981 -0.57079744 1.547629 2.6490333 -0.31491837 -2.4390714 1.3391682 1.4090807 -0.48501343 0.15678038 0.28710428 4.6190557 2.0279565 -1.075537 -0.1666756 -0.5580669 2.4226274 2.0081966 -3.9777768 -0.62226593 1.7453815 -2.553129 -0.090862945 -0.14029512 -0.46522278 -3.6778786 0.4877161 0.5920665 -0.17090875 1.6672418 1.2932705 3.450967 -1.3546292 -3.8861523 1.9109826 -0.2517419 -2.1272743 1.0064459 -0.8851293 0.80747926 2.5684805 -2.2740748 0.8222152 0.6952183 2.3511913 0.16032326 0.8549243 -0.78308314 -0.776787 3.1101289 1.8954335 -1.6649967 -2.2972977 0.9983424 -0.39985263 -1.9686652 0.7466616 1.2367152 0.4797815 -2.0121956 0.8062401 0.29317972 0.5505668 1.315702 3.1044288 1.1296265 -0.6496396 -0.24596669 0.4835807 1.7937007 1.2515166 0.8301318 0.7750483 -2.1385162 -0.6584335 1.1162176 1.3032444 -0.16602519 -0.33285895 0.59754896 0.65913653 1.0614635 0.5748297 -0.46823955 0.8367022 1.0591619 -2.401792 1.0170337 -1.3296264 -0.287276 -0.8666321 1.7365181 -0.2707867 -0.6320724 3.198871 -2.0812068 1.6038597 -2.6675134 1.6183268 -0.71145165 1.074555 -1.6562793 0.94341326 0.32406023 0.1724584 -1.3655077 -1.3298985 0.7559828 0.5169158 1.383045 -1.6201323 -1.2132207 -1.3519135 -0.5694413 0.9333355 0.34907213 -0.8958924 -0.095328815 -0.1498814 -0.34845057 0.65796673 -1.3965461 1.864756 1.8367547 0.13946998 0.16697496 0.95414054 0.12839502 -1.1417322 2.1141703 -1.110571 -0.3419184 -0.5148801 0.4816477 -2.3760931 -0.66352683 -1.1570865 -0.13714214 1.2697164 1.2616765 0.009678364 1.8768227 -0.816677 -1.5228804 -0.67066324 0.79863685 1.5400646 0.34699136 1.4571081 -0.346446 -0.032214552 0.8033318 -0.7683176 -3.5248423 1.4430606 -0.8744203 -0.35068527 1.8354931 -0.2676047 0.25606507 -0.63362217 2.593186 1.8158002 2.0941691 0.11184252 1.2392995 -0.4492272 -0.16920409 -1.024551 0.85499036 0.4069317 1.2427735 0.8588424	4-oxopentanal is a ketoaldehyde that is pentanal substituted by an oxo group at position 4. It has a role as a metabolite.
9570071	-0.1344476 -0.9031893 -1.0056452 -0.82884246 -3.0628326 0.6496614 0.40669775 -0.07120094 -1.8901631 2.4858873 4.021638 -0.971878 3.1511889 0.100165695 1.6849247 -1.6263715 3.3316512 -1.9599895 -5.1664205 3.046362 -2.4268925 -1.7162341 -1.4320905 -3.5205572 -3.78153 -1.2058111 1.4871788 4.716558 -2.2868676 -4.8222337 -0.70500207 -0.36618492 0.6101722 6.4401937 3.0198264 2.5971968 0.34103388 1.7369382 1.8952208 1.0315957 -0.07730469 1.4880048 -0.898629 -0.21083692 -1.0874413 -1.3986427 3.7527187 -2.2700887 -1.2520274 2.6082697 3.7054698 -0.82007223 2.0991359 1.6012603 3.7603734 2.1227348 0.49647135 0.11517146 -0.58028066 -0.99358743 1.558887 -1.9034984 2.3867083 4.9649863 -2.321782 1.38796 1.4655514 0.30909204 0.008304387 0.6991936 -0.47456387 2.5772183 -4.7477736 1.451856 -1.349475 0.6995084 -4.7651253 -0.41829154 1.5231392 3.0017722 -2.7801263 0.6766813 -0.40805873 4.8671565 0.8197216 -2.9250197 -0.45259246 -0.26746076 3.3601887 0.24345796 -2.3426204 0.20966975 0.71964645 3.928169 0.13645294 1.4460864 2.6565297 -0.654914 1.499486 1.1362987 1.4189662 0.5144202 0.7832402 -0.2494877 -0.2279702 -0.8271486 -0.90566975 -0.8757987 -0.079881474 4.5193295 -2.8048282 -1.6258489 -4.698795 -0.9100406 -2.6104689 -0.022623122 0.271543 1.340251 0.36499268 1.3848004 -0.66070473 -0.40384516 1.3911811 -1.2505105 0.8530148 -3.596344 4.764198 2.2093518 0.3134814 4.17416 2.656576 -2.2463071 -3.5308027 4.151193 -1.072432 -1.4392284 -1.0392102 0.152011 4.017168 1.8543438 -2.2961981 -0.86414766 -0.020494595 1.4477086 4.676998 -4.867121 -2.7998476 3.5267792 -3.1001396 0.5859326 -0.77704495 -1.1651397 -2.4848309 2.6787055 0.3654405 -0.7723825 -1.4857545 1.5183392 2.3099103 -2.1077194 -3.18652 0.3903639 -2.9775114 -0.90023863 0.4694506 -1.0377939 4.590864 5.7524323 -3.3449125 -0.84226274 0.97045875 2.2965114 0.57524115 1.4570879 0.90665513 -1.6213583 4.663148 3.5686257 -2.1815996 -1.834481 2.4697402 -0.96166927 0.50939417 1.303044 0.5222745 0.64906764 -3.6976542 1.1443592 -0.27215034 1.2580643 2.722471 1.3343306 1.0057037 -1.9754636 2.0663521 0.8155488 0.90200925 -1.2358325 2.8210025 0.1938552 -0.97232276 -1.7647063 1.9551711 2.557438 -2.840997 -0.29288012 -0.28191927 -0.09574425 1.366373 0.8883189 0.086376026 1.7483616 1.3252935 0.42640048 3.0115986 2.8823843 -2.7410371 2.6600244 1.0822906 2.7743034 1.695828 -1.5960641 -0.6683296 -0.3958406 -5.0753384 0.6924849 1.8028435 -0.4941395 -0.3673674 1.4535153 1.1974609 3.5561116 -1.4652493 -1.1260033 0.7584866 1.5947161 -0.97752553 0.2384851 0.13124612 -0.64503825 2.4947827 0.48503864 2.4557478 -1.9475927 -1.3257748 -0.20374483 2.41118 -1.3856279 -2.7420132 1.0866116 0.30252117 2.3533695 3.9491825 0.94771105 -1.7142121 0.62689686 0.7074908 -2.3656533 0.2207054 -0.19296335 0.7112603 0.87845767 -4.0276976 -3.0429413 -0.6663903 0.13582969 1.6733389 0.8900505 3.8259728 0.665487 -0.6978863 -2.1786816 2.4352696 2.971848 2.3520837 -4.999253 -0.12773776 2.5812185 0.7481009 -1.0803449 -4.164486 -1.4806272 -4.142242 2.3221576 3.947989 -0.36221713 -0.1713813 0.80814904 1.6821058 1.7342458 4.8432655 -0.30080643 3.4497042 -2.8889084 0.13182198 -2.8239777 -0.60244656 3.4829795 1.0895755 0.06503561	Aldicarb is the oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and a nematicide. It derives from a 2-methyl-2-(methylsulfanyl)propanal oxime and a methyl isocyanate.
70679026	-2.1862042 6.5889673 2.8611326 0.90577954 1.0823492 -20.441273 1.6245059 0.056893192 11.369062 3.862656 0.6131323 -6.3006372 -9.045608 8.010127 6.055599 -3.454519 3.5284388 -7.0672483 -23.462332 10.871591 -6.751468 -12.880107 -9.064904 -4.9056897 -8.146627 1.486963 0.9517859 5.7628956 -0.5287097 -4.3894663 0.52218515 -0.81535715 2.5766323 9.068033 14.614495 0.7883155 -5.18117 9.567618 1.2915788 -1.2535602 -10.341045 3.357626 -0.8342811 2.4337249 -3.914315 0.5987829 0.85104686 4.401149 -1.7980202 19.203999 5.7596803 -1.0876644 9.796926 1.993834 11.768799 2.0057902 -5.598581 8.390859 -3.6880176 -2.6601982 4.6893463 -6.606865 -0.053537484 4.740297 -6.83206 -0.32197905 3.5783038 3.9793012 -0.47920907 -6.6368923 2.1632106 2.7641644 -6.1458516 3.9947617 0.52389747 -6.561541 -14.993502 12.150276 0.36097634 3.761881 -4.9467964 -7.2128882 -4.5197124 2.909083 3.2432346 -1.5852056 6.0842195 3.0993795 6.9686146 -3.0432746 -0.5285197 -1.533072 -1.9472961 2.6536267 -0.52827996 -4.1176767 10.037064 1.2189493 -0.19828199 -2.0986629 5.1402254 0.18316759 -13.162878 0.8933259 8.51018 3.812373 -0.7482024 1.1041708 2.4293659 2.8268502 -9.219043 5.4492064 5.197868 -3.12486 12.360707 -7.1919765 -3.3707385 4.709223 8.089993 8.994188 9.794361 2.3722215 -11.797729 -5.6562467 5.8410163 -16.311846 14.458356 5.726158 -10.714902 7.1672454 0.19501597 2.299952 -8.645018 13.640574 18.251722 3.8922238 7.548606 -3.5313108 11.704777 11.626861 -8.06842 0.36706975 3.54816 2.0318127 20.928686 -4.465723 -8.46018 13.746615 -9.961659 1.6000701 9.883058 1.453426 -5.9278684 1.1701957 -0.29613614 6.582386 15.845408 7.179981 16.357853 -3.1399856 -14.471865 1.3951337 -8.402627 1.0894674 4.6584396 -2.5928829 25.035702 5.523134 -9.24781 -1.2456865 8.839144 10.348458 7.8507357 -2.5285883 -2.8759072 2.6227605 11.949302 10.992713 -1.8891958 -0.4043048 -9.846061 4.7081857 -9.335354 -0.105674535 1.924415 -1.7810644 4.0233207 -7.4337673 2.9777753 -1.3310778 6.60759 6.073762 3.4306378 7.139597 0.7058748 5.3726254 3.0110795 1.5029025 0.70232326 1.0159883 -0.3857047 -3.4671307 6.67176 11.745242 5.9259853 0.7649283 -2.8642864 0.43763494 0.29736912 8.629958 0.839743 -1.8586127 -7.8179903 -2.769888 -3.9075727 6.9820824 -1.1839553 -0.6775185 3.2380676 -6.675793 -3.8849638 -2.2387176 -1.7654734 8.715898 -2.757832 -10.405963 -8.425144 3.25038 5.6258254 3.5436065 1.1153489 4.37573 3.3858936 3.1739843 -2.957244 0.46878356 11.477223 -0.26023802 -13.3989525 -5.744145 -3.9646592 -2.8443868 -1.4924376 -0.20357315 6.5781255 2.7656317 3.1807845 -7.7065325 -2.8189793 -2.587382 2.2232366 3.99921 -5.2880197 5.1078334 4.939942 7.653356 -0.34348035 -13.329817 -6.195344 3.17528 -6.0077467 -5.4217424 3.6087265 0.15110847 1.3834065 -5.3117304 6.5584316 4.348105 6.713156 0.721654 0.9388926 -0.114490256 0.17116025 2.3135173 14.9612465 12.614937 -0.4840374 -6.82434 7.50224 4.048053 -0.07167208 -4.0497875 0.5405834 1.7166919 10.71783 -9.28388 -3.389333 -4.6824846 12.288736 4.160446 5.038937 -6.5757427 16.377592 -1.6142402 3.234678 -11.918627 -2.2685146 -3.6010115 8.561438 3.9067001	Beta-D-Galp-(1->4)-beta-D-Glcp6S is a glycosylglucose derivative that consists of 6-sulfated beta-D-glucose with a beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate.
27076755	3.2101579 6.7834597 1.2190161 -3.288304 -1.8958414 -6.3725014 -4.897133 1.0218004 -7.30059 7.1619864 10.713639 -5.859121 3.2951398 2.3799067 2.3837173 -4.0758324 5.438489 4.5786147 -12.154824 3.7442834 -0.45385057 -2.5333657 -1.5124077 -7.8615494 -5.3551083 5.0740623 1.6007137 10.577053 -3.433751 -6.045435 0.19482887 -5.2302322 -2.9887953 4.9944053 13.541523 5.8333282 -0.5041702 9.157841 0.054027513 4.096731 0.28173688 -6.38782 -1.3901192 -1.0388148 -7.5444283 2.2473044 -0.23237883 2.1618726 -2.1693604 5.9004884 7.730586 4.1056237 7.544009 6.1403923 3.7341747 -4.8506823 -2.3123574 0.9476391 -0.15826556 -3.7332463 1.1408792 -8.920731 -1.4034786 11.732801 1.4364406 0.16721553 2.80339 0.6810133 4.578692 -10.232686 3.721245 -1.8091189 -3.996577 1.4712582 0.358841 2.2302341 -4.563353 9.061801 3.1543756 2.151882 -3.5390682 0.03404978 2.408765 10.047679 2.2826152 -1.0348703 -0.7474851 -0.41820988 8.83366 -8.49362 1.8133725 3.7054076 7.5205593 -2.2701697 -2.591975 -1.2863551 -0.14522278 1.063458 1.6301451 1.6284795 3.480788 0.109050155 -6.5596995 -0.6852543 -5.5030575 6.00269 -0.25562298 0.23757422 3.8695838 6.5880833 -4.124339 1.5959113 -9.417907 -5.167737 0.28174964 1.062745 -7.0518656 7.119474 7.0125656 9.03837 12.720675 1.1080623 2.164617 0.5591754 9.752122 -18.961697 10.188931 11.924011 -5.902355 10.36903 8.923999 -6.264146 -5.419744 4.1944737 10.054191 -2.919551 4.5918574 0.6770463 11.317454 6.04616 -2.5566003 -0.44692284 3.1635914 4.874025 9.81571 -12.869638 -4.1960735 10.579676 -8.239148 -0.784506 -0.026485369 -1.6564268 -11.030488 1.6330363 -2.2333527 2.1337476 1.9711261 8.244005 14.489626 -4.010054 -12.335384 4.8491654 -2.2662263 -4.607309 8.501004 0.3126282 5.6691084 10.393692 -4.6203804 4.643747 0.7956258 6.5930357 1.0054438 3.079932 -0.8074577 2.5470133 11.431557 4.111018 -5.1755447 -2.690702 -0.7689781 3.1699326 -5.2461896 0.0529109 7.2315836 1.309571 -3.3805087 -2.8585587 4.0486794 5.6294866 2.4400957 8.680974 0.65760106 -0.47778258 2.6124494 6.325086 5.8327417 3.5298924 5.595626 3.0950134 -0.006549716 1.4077812 2.1928403 1.8414648 4.196305 -4.7172627 0.7224779 -5.329926 1.4248846 -1.6901015 -2.4459918 1.9451735 5.6268544 -9.5613575 3.809683 -2.4366925 1.5436746 -7.2577615 5.1591077 -4.9064183 -3.8901563 8.19566 -5.805562 4.5669966 -14.3848295 3.322882 -9.23698 -1.4349377 -3.734899 4.9960546 5.3664236 0.75023484 -0.15083987 -4.3209953 2.2121766 0.7961147 11.014318 -2.571568 -9.397984 -6.7772384 -2.623524 -1.8563164 0.45561352 -1.5546092 0.22198209 3.4904563 -1.2412335 -0.8591211 -4.555885 9.801155 9.392802 2.2570517 -2.4105113 1.8306859 5.224688 -3.388714 8.891926 -4.093775 -9.722723 -5.6604414 3.1307812 -4.9915466 -3.5609918 -3.4544063 1.211455 0.89753497 7.227238 -3.7041073 8.672974 -2.105783 -5.090402 -1.3782679 1.0915364 1.7148352 -0.024820752 12.546454 -0.6065769 0.68186444 6.8946958 -4.339717 -6.4170327 5.82022 -2.0638785 2.0534792 6.5965915 5.400107 -0.10810829 -5.1948576 8.149525 6.7020025 4.387527 -0.025694534 7.04028 -0.8696768 4.5737023 -2.5158334 2.308234 0.13009435 1.1008886 2.6368032	17(S),18(R)-EETeTr is a 17(18)-EpETE in which the epoxy group has (17S,18R)-configuration. It is a conjugate acid of a 17(S),18(R)-EETeTr(1-). It is an enantiomer of a 17(R),18(S)-EETeTr.
7020181	-3.2802672 4.1600175 -0.856447 -5.978686 2.5743139 -9.199052 -4.578077 4.270113 -4.232338 0.5388495 4.7733803 -7.5981092 3.2480054 4.1924934 2.075264 -2.0398195 -1.0766898 1.6327671 -10.3121395 5.1371493 -7.590195 -3.9950044 -2.3437617 -6.992832 -0.7579566 1.6185887 0.38632035 4.4383354 -4.7541165 -5.068551 -0.23900558 -2.822483 3.5760136 2.6972368 0.11205493 3.6244156 2.064753 2.7825825 1.5862417 4.7539973 -3.0970905 -0.2838528 -0.17249675 -2.3251307 -6.4834647 -1.9062217 4.324862 0.05914038 -2.42819 4.9536166 5.3824277 2.434858 1.3851881 3.7629912 1.4559213 -1.3259503 -0.21102086 -2.40874 -3.4126482 -1.6235657 -3.841559 -2.783116 4.0449104 3.0657334 -4.457456 3.4440358 1.0481327 0.78582466 -0.8438628 2.2360833 0.3507156 5.192977 -3.6987157 -0.36178276 -3.779317 0.51116234 -4.941371 1.3838136 3.2326734 7.7008333 -1.8884946 -2.6695747 0.90644985 2.7177956 1.3910223 -1.580858 3.9023492 1.9005842 5.4901342 -0.71695 -2.1874187 -3.3335814 -2.019773 1.5639141 -0.46594617 0.9906603 -0.102814525 0.8421945 -8.365988 -0.1829697 0.33320293 0.32961008 -5.419522 -5.1652703 3.4737563 -2.7116854 0.7127638 -2.3317273 0.033898182 2.8415327 -3.3201253 -6.876674 -4.6167955 -0.54229605 4.359984 -3.436612 6.192117 3.2252042 4.0840554 5.697423 1.6477108 -1.0028305 -7.5293884 -0.69684386 7.3359 -6.1440787 7.084465 9.220047 1.8987088 0.7686658 8.902559 2.0027695 -7.3866763 3.2991858 8.601291 1.8958752 -2.5718307 -5.106728 8.924421 3.0443184 -0.63002026 -0.98003083 2.6996045 6.7234764 11.186656 -10.451324 -0.44277117 2.7793858 -8.638096 1.9271154 7.2375183 -1.6635625 -10.8720255 0.7273893 -2.1925502 0.6555532 7.1400476 2.097413 3.362598 -6.106705 -3.920982 1.3952664 -3.6694129 -6.092638 4.462346 -8.320487 11.878752 2.7267776 -2.1137786 -2.2754195 -3.454443 1.4775186 5.7997866 -1.4948907 1.5724635 -4.2981668 9.331048 3.2352996 -7.508803 -6.755528 8.077924 -2.9063563 -6.2248163 -0.34207302 8.680394 0.8000607 -5.778366 1.9624584 0.9153787 2.805457 12.239702 3.5561404 1.2674477 -5.0371447 -5.4935784 0.4162618 1.7095618 0.21742484 -0.0028013512 -4.4139457 -0.98249775 -9.496528 2.6248682 1.9065946 -0.7273903 0.97143805 3.402778 1.1283036 8.0052395 5.5617123 1.7444285 5.5228543 2.3842807 2.170086 4.736283 3.4166548 -6.008461 3.3452268 1.6910635 -1.9764509 1.0840026 -5.4030957 -6.8762555 -0.06970017 -9.572971 0.43691897 1.6775969 -2.0433807 -3.052074 -0.19551688 -0.86908823 7.484596 -2.3685806 -3.8497622 0.61742836 2.290075 1.0033025 0.89830935 1.5030545 0.9247937 2.9077013 -2.885881 -3.0006094 -0.7127012 2.4360359 -4.7921705 1.4991348 -0.429134 -4.4436064 2.9591553 4.823702 6.252039 0.14355853 2.694119 -6.1830735 1.4821053 6.765356 -7.1448064 1.3259797 -3.0569024 -0.74477434 -4.6645575 -3.6377254 2.327315 -3.6153088 -0.75224286 2.0322921 2.5271285 4.2713246 0.6665015 -0.7852146 0.54687464 1.5458949 8.346951 10.634088 -5.598484 2.688691 3.4675357 -3.0012255 -1.6716774 -5.185922 -5.571412 -3.971347 6.525425 7.350056 -4.1873083 3.21936 0.39230776 4.567382 -2.531128 8.205851 0.12646931 5.0758405 -3.90395 -1.134409 -4.004074 1.7642448 -0.33908337 3.4446409 2.8208644	Tyr-His is a dipeptide formed from L-tyrosine and L-histidine residues. It has a role as a metabolite. It derives from a L-tyrosine and a L-histidine.
387447	-2.2253778 6.9933453 -1.7848198 -8.44493 0.9092186 -9.2977085 -7.7819395 3.6909952 -6.5232997 3.9710054 6.023902 -8.856351 1.5584514 3.221393 2.6324499 -3.9020667 -0.7372751 -0.24147782 -10.55631 5.154411 -8.403628 -1.7611041 -3.3352556 -6.8764052 -3.4315302 -0.031947315 1.1276561 7.107684 -4.270117 -7.1978664 0.730047 -2.407728 0.93161744 4.7572465 2.3161457 3.8226902 2.3510392 3.1570528 0.81786615 4.504365 -3.5304804 0.87452894 -0.36254627 -0.93335056 -9.272989 -4.27264 5.7379866 -2.4834695 -3.0828302 4.997025 8.062475 1.2849286 3.2209642 4.5808883 1.6275003 -0.87420756 1.5226194 -1.6909112 -5.455383 -2.5394244 -0.57535213 -5.1745644 5.5445037 5.5648885 -5.111884 4.2491565 2.0619915 1.7237628 -1.3863921 2.5088077 -1.7901279 7.3707256 -8.758555 -0.30965078 -4.9434505 1.1068735 -6.162366 1.8528447 3.1529622 9.657155 -2.9332843 -1.8324636 0.053691298 4.93612 0.4196639 -2.870095 3.5039306 -0.06979281 8.994649 -1.079516 -3.9167106 -5.085237 -2.0967019 2.1602752 -0.85178715 1.1301107 -1.0050497 1.0843973 -7.6696486 0.8661614 0.025597617 -0.4164028 -5.121122 -5.709749 3.9143238 -2.039589 -1.1507554 -2.0719564 -0.92122406 5.490258 -4.701559 -6.674885 -7.4409423 -1.5846068 4.36375 -3.8951237 4.780224 5.8664684 2.8078544 6.79048 2.652931 -2.4757304 -6.4576397 0.72092986 7.868628 -8.066762 11.189889 10.078508 2.24971 1.3775884 10.684153 0.9361681 -8.475965 5.970128 7.463942 -0.67625964 -3.4743872 -5.9989867 7.7115283 2.75894 -1.8651986 -1.1220094 1.6037793 6.542332 10.378727 -13.222313 -1.0909294 3.1345944 -10.533926 0.81910515 7.657228 -4.5433283 -10.802175 3.4115725 -1.6827023 -2.775961 4.262379 2.1118102 5.3306794 -8.196382 -4.628265 0.18038177 -5.4533124 -5.568774 4.425998 -7.2146397 14.679236 3.33841 -2.4421337 -3.4161892 -4.2422924 0.26206803 6.827239 0.30275488 1.3729728 -6.824077 7.775216 4.2780194 -10.449565 -9.890048 8.206566 -1.3434328 -4.2397623 0.56980973 8.429564 2.251061 -6.430848 4.027472 -0.021551482 4.0400777 13.224244 3.0242949 0.19549784 -5.925668 -4.336696 -2.2834587 2.767971 0.9260871 1.7575042 -2.7125092 0.1714347 -9.064401 2.1176443 6.504101 -1.5202172 1.0471625 4.507932 1.7907287 9.778584 6.0446806 1.6020714 5.467943 3.5177486 3.1080694 4.239399 5.6221685 -6.3554444 3.4729004 0.5191989 -0.96717644 2.1016455 -8.651699 -6.859259 -1.389517 -10.396426 2.2298167 4.698635 -1.8186344 -3.291543 0.4769906 -1.3597763 7.5703826 -3.3589222 -4.0392165 2.6344023 4.2079167 -0.4613706 -0.078135595 1.3332927 0.71059805 1.5790654 -2.6342285 -2.9226074 -1.0978171 2.2282588 -3.6792314 2.7812858 -0.5059601 -6.3717847 2.037162 5.8168864 5.674741 3.1834838 2.1012506 -5.2461934 1.6764936 7.254956 -5.3604183 0.91021854 -3.2291963 -0.47476873 -4.531866 -5.7657695 3.6322558 -2.4142473 -0.2041375 -1.0467434 3.7786083 4.3260555 2.1737704 -0.20474364 -1.1231416 3.3233151 8.0877075 12.829096 -6.2827253 3.6656315 5.2374763 -3.2927845 -0.5072385 -6.3844905 -4.313906 -3.6120486 7.726935 8.046209 -2.05034 3.5879116 -0.31401575 2.791241 -2.8369474 9.691774 1.4435956 5.4044805 -5.578428 -0.77311945 -7.075624 0.9294513 2.1677866 2.7720823 3.4193947	Bortezomib is l-Phenylalaninamide substituted at the amide nitrogen by a 1-(dihydroxyboranyl)-3-methylbutyl group and at N(alpha) by a pyrazin-2-ylcarbonyl group. It is a dipeptidyl boronic acid that reversibly inhibits the 26S proteasome. It has a role as an antineoplastic agent, a proteasome inhibitor, a protease inhibitor and an antiprotozoal drug. It is an amino acid amide, a member of pyrazines and a L-phenylalanine derivative. It derives from a boronic acid.
8019	-0.5598246 0.8974675 0.88477695 -1.1042154 0.031483013 -0.16062264 -0.6546341 -0.5301 -0.13223839 0.90830886 1.1630982 -1.5387661 -0.9365046 1.6788092 0.17444381 -0.6991087 0.6002659 -0.4652281 -2.1071782 1.3939433 -0.8354833 -0.96732545 -0.80106044 -1.5971867 -1.2488583 0.17501396 -0.2104573 2.1754456 -0.53285754 -1.0475558 0.7082498 -0.4515738 -0.42827392 1.4575182 1.8157144 0.6475476 -0.93131083 2.5656598 -0.93064606 -0.4063761 -0.69748807 -0.10879947 -0.12959796 -0.90303284 -0.5345131 -0.40851974 0.47167724 -0.020656556 0.85495067 1.9649875 0.6471293 -0.7149228 0.791676 0.07252769 0.006983675 -0.121812254 0.4923071 -0.10456981 -0.574644 -1.4962459 -0.7285541 -1.0294485 0.6040509 1.8128138 0.47523835 -0.6675741 0.28238168 -1.0352081 0.16704217 0.19716659 -0.3128582 0.1763731 -0.6745143 0.6167627 -0.5596796 -0.19077204 -0.9030223 2.5655897 -0.03684996 0.45348048 -0.848866 -0.6836723 -0.56196404 -0.17327312 0.4606986 -0.13503422 -0.080482185 0.4666023 3.2521467 -0.5965376 -0.9987853 0.49768853 0.96381867 -0.2343147 -0.033686683 0.12078577 0.31643686 0.09465562 1.0100476 0.5582837 0.8741379 0.14469433 -0.9577669 -0.46169844 -0.8464059 0.9000577 0.79237956 -0.63553464 0.18784527 1.8581618 -1.307817 -0.31149313 -1.6507101 -0.45712626 1.2125782 -0.48209304 -0.09507005 0.7846559 -0.13976555 1.0719035 1.4712447 0.9286807 -1.5660579 0.40331617 0.32664707 -2.6886337 2.3267071 0.4135131 -0.8649485 1.4350526 1.4988395 -0.9742534 -1.5188001 2.0163102 1.5505357 1.2710814 0.51869977 0.7824856 3.1005049 1.3440219 -2.089182 0.87751794 -0.8850341 -0.0154952705 1.8957714 -2.4090009 -1.3010999 2.281372 -1.38397 1.2434033 1.0406207 0.30467105 -0.85020006 0.63358784 -0.84813267 1.3909738 1.719255 1.5405921 3.1036644 -0.8081921 -2.5617568 -0.5967339 -1.5553898 -0.97136873 1.6626741 -0.30619735 2.568064 1.5677503 -1.6499501 1.5131757 2.311177 1.8179239 0.830795 -0.25564602 -0.5538859 -0.7078208 2.1380792 1.9069684 -1.3910346 -1.786684 -0.63225234 0.043894775 -0.9788808 -0.12038369 0.747139 -0.017643124 0.22732009 0.90017843 0.13084 0.33455297 0.46722206 1.3818455 0.093756475 0.72800446 0.29122576 0.27822143 0.33287233 0.34176487 0.65427387 0.5742673 -0.90909165 0.23039782 0.943543 2.1206636 0.46555868 -0.46428254 -0.68911123 0.5520061 -0.52541137 1.1080424 -0.75644946 -0.70652246 -0.21248043 -1.5873804 -0.27233323 0.31169555 -1.0511458 0.8598585 0.8779848 -0.2650942 0.12840903 0.10070491 -0.8206482 1.3104491 -1.9529887 -0.777647 -0.18423137 0.75724024 0.18588658 -0.41755468 0.4310687 0.8177275 -0.72617745 -0.7525951 -0.19052708 0.20873827 1.2005466 0.26528236 -1.4384642 0.1190974 0.45213154 0.21105763 0.45920599 -0.57222193 1.1908188 0.15012348 0.52511084 -0.21658681 -0.32642376 0.18060605 0.47732893 -0.06632837 1.0939128 -0.018386655 0.4361319 -0.8318043 0.34997863 -1.824835 -0.71701515 -0.50185776 -0.29758215 -1.1363117 -0.6072582 -0.169806 1.8016957 -0.17314804 0.5088297 -0.036604363 0.44540903 -0.47659478 -0.38516194 -0.6318899 0.86517185 -0.14778548 2.5044267 1.4332111 -0.07024369 -1.5290962 0.58650815 0.03328846 -0.94548035 -0.46433237 -1.3787806 -0.2312406 2.192177 -0.8477099 0.6733988 -0.08621369 1.2079715 0.5575249 0.5481162 0.19674213 2.1526492 -1.0012867 1.150689 -1.9644052 -0.667774 0.2564008 0.86037487 1.88123	2-methoxyethanol is a hydroxyether that is ethanol substituted by a methoxy group at position 2. It has a role as a protic solvent and a solvent.
5283012	3.813138 4.362695 1.1107564 -6.060272 -0.5960376 -4.775002 -3.4906945 4.6614575 -6.285701 4.719564 7.169304 -6.6299615 3.8549304 -1.3173368 -0.28908464 -5.3589926 2.9319022 4.009548 -9.290081 1.4012527 -2.9294715 -4.3963614 -0.41823304 -10.131728 -3.3321548 4.705576 3.5872955 8.875699 -5.4192343 -6.344169 -1.0834851 -3.7799644 -0.80962473 5.652016 7.6837463 5.926612 -1.4799439 8.978153 0.4387576 6.367547 -0.66272485 -5.025017 -0.023605868 -1.7727745 -7.739463 2.3105717 -1.688798 1.6114773 -1.8931389 2.9470575 5.8130274 3.8584623 3.757016 5.5561543 1.7368971 -4.2818985 -0.7437568 -0.7312674 1.7988825 -3.137543 -0.12886785 -7.0632067 0.17130579 9.242199 2.5598044 1.0883943 1.0410708 -0.21725583 4.679623 -4.0758066 3.295655 -0.28935918 -5.19478 2.5394893 -2.0517948 -0.4339247 -3.543907 5.0708585 2.3276224 3.0648906 -4.7694993 -1.7394304 0.18284541 7.5825906 1.8640013 -1.0246729 -1.7076706 1.161324 8.546833 -4.5965676 2.2847974 5.2343655 5.4918017 0.41495675 -0.38752937 -0.51129633 0.5785552 -0.9924397 1.3294628 3.8550234 3.5604556 1.6262612 -4.8708563 -1.6188194 -6.208175 5.1855197 -0.30974555 0.0060836524 3.2320318 5.941692 -3.2952855 2.63962 -8.633729 -3.3665857 -0.33063337 -0.35644126 -2.3710003 5.597815 4.100052 8.465637 9.225666 0.8515917 -0.67827547 -0.63640213 4.197696 -12.240144 6.6343637 8.450799 -0.87606484 5.681193 8.449239 -5.2912207 -4.5444584 3.4612806 5.9677196 -2.9670315 2.7151756 1.3719716 12.226635 2.405326 -3.5116801 1.2437024 1.0903244 4.7063932 8.011882 -13.834053 -5.089643 7.656363 -5.8485284 0.20245108 0.034878477 -0.9694043 -7.0487084 2.4548533 -1.5035064 0.6533829 2.9675074 7.8769073 12.309658 -1.6770525 -10.466475 4.189724 -2.035111 -5.4019156 6.7416706 -0.51906055 4.573066 9.320028 -4.3579226 4.6932964 1.6981502 8.013619 -0.6516268 2.8436923 -2.4593456 1.0572168 11.163394 4.050676 -7.8023915 -7.672973 3.261834 -0.14118195 -6.10223 0.72811526 6.0338244 3.5934057 -4.596341 0.20750774 1.8627158 6.3026814 3.2765446 10.248602 0.09573728 -1.8757335 0.99693406 3.1493733 4.8821783 4.1769915 5.0609026 1.5260804 -3.7095156 0.32392418 2.1343572 2.4293144 0.00606364 -5.7541676 1.7319694 -1.4779701 2.4282975 -0.22816123 -2.7536087 1.8807175 5.669153 -7.583047 4.1768155 -3.1240826 -4.153221 -4.5489917 6.6534457 -2.42809 -2.3936245 7.911495 -6.1737213 4.478064 -13.189467 3.7157815 -4.392056 1.3589509 -4.390849 5.025685 1.6173214 1.991871 -3.2152288 -4.218592 0.65544575 -0.15809464 7.0074806 -2.1517763 -4.438196 -2.9972036 -2.2717636 -1.7561594 1.3123648 -2.050851 0.9636975 2.5363913 0.3969915 -0.58609575 -3.884867 6.27467 6.1837263 0.24035792 -1.5427377 1.262295 0.99562365 -3.5194607 7.322474 -3.8352244 -5.9012837 -5.396496 2.5421817 -6.3442993 -2.2290325 -3.2403238 2.0247602 2.0587523 4.357433 -4.408615 6.0609975 -2.9872637 -4.5102124 -2.6820586 2.8768752 3.2726352 -1.0684386 8.56854 -2.7680564 -0.40513 4.1322227 -3.6862202 -7.0652504 3.3770356 -2.1218438 -1.083435 5.581044 3.7902796 1.7400181 -1.3161523 6.014649 5.3548164 6.9856997 1.8100498 3.403926 -0.062040683 1.7706126 -4.1155086 3.508027 0.7349235 4.2678847 4.543304	13-oxo-9E,11E-ODE is an oxooctadecadienoic acid that consists of 9E,11E-octadecadienoic acid with the oxo substituent located at position 13. It has a role as a metabolite. It is an oxo fatty acid and a 13-oxo-9,11-octadecadienoic acid.
12302577	8.148691 4.7874627 0.6451179 -4.137663 -6.584238 -4.601173 -5.44588 -2.084516 4.9579597 11.010305 11.643405 -9.994952 -4.2445555 15.613699 5.35469 1.0311551 18.630215 -4.0578847 -10.742131 7.14857 -4.3562646 -17.357306 -11.889353 1.4620723 -11.242157 4.5137267 -0.76609933 18.512794 -1.1346862 -10.310696 3.3394635 2.413327 -2.8049483 7.7895265 15.002081 -0.28078324 -2.27042 8.051017 -7.0178943 0.67907834 -9.406274 5.88831 21.863054 -4.3900204 -3.3889549 -0.9624814 0.80242044 -0.0340093 -4.624674 5.363387 8.281679 -9.329462 5.5156994 0.51567316 2.2844725 13.94934 -0.3054028 13.501755 -0.9024076 -1.2856703 11.725052 -11.280822 -4.1707983 19.418833 -6.8260593 -5.563053 2.535866 3.9604774 2.1477358 -5.0670404 -8.11607 0.31836492 -10.993498 -3.0170286 7.0185666 -5.842137 1.3984134 14.954783 4.403126 6.366365 -4.7825565 -3.1328402 -1.3674693 10.864637 4.4178123 -6.736873 4.1407194 -6.5414143 14.383077 -3.0873384 7.014278 -1.9057037 -6.259138 4.0208373 -0.07118715 7.885515 -0.69438815 5.4199104 -10.186067 -3.9932392 2.126385 -13.767607 -7.4218297 2.3691938 6.1252313 8.758235 -9.762873 -12.633009 -4.424967 12.543715 -10.9503975 8.713395 4.5496335 -1.7763189 11.042199 -7.2773237 0.030040292 -3.024091 7.734593 12.340951 4.441074 6.7708693 -5.9821696 -2.9059665 13.118087 -14.879095 11.101316 3.981928 -4.4184556 10.651775 -0.28716704 2.6583664 -14.39257 2.826442 13.108445 7.283935 4.523526 3.2432487 16.246077 9.92647 -9.605195 1.3171738 3.446672 6.2261715 2.9817967 -12.145057 -10.974306 6.8378525 -4.8396406 0.2909885 -8.088735 -2.7237597 -9.04094 4.2405667 8.578265 -0.5690209 7.0458474 7.854298 12.082857 -5.2624435 -5.6151023 2.540878 -8.160146 -4.229868 -16.852617 1.339289 13.7974415 2.707132 -8.25666 -4.8611984 4.499858 8.659613 0.18732046 0.49241143 -4.07781 -3.4488726 -0.4976818 9.613893 -3.8990078 2.4331193 -7.854009 5.377846 -11.065651 0.118015915 8.75469 0.8891569 -8.569238 2.7077022 2.3428674 1.2668884 12.235062 7.1619043 6.1579285 -9.334691 6.2769394 1.4396335 11.109009 -2.5126417 3.2023957 3.6431186 3.4709277 4.65119 7.710614 12.823314 4.648569 5.23252 9.5852785 -1.469106 4.549825 8.649763 1.5869019 -1.2717109 -10.841359 -10.124522 5.324152 1.3805624 -0.18113978 -3.8984828 3.3450449 4.7349043 7.594325 -6.168748 -7.9559054 -0.3538629 0.28826544 -13.861508 -4.466601 5.312646 3.1481235 10.343892 -2.3228028 1.0538535 5.1973243 -6.3200846 2.9396894 4.4128337 5.0849333 -0.05365362 -5.2240763 -15.601369 -6.7102227 1.1477543 -7.84426 3.1018062 -8.316964 -3.7176821 -2.0353875 9.003842 -5.748585 -7.6973743 1.7981954 2.4969404 -4.259857 1.009993 1.7575464 12.136 6.3503036 -6.3310966 3.6725132 -0.7561796 -12.7564745 1.8108107 -7.81136 0.06113422 -4.3636174 -8.113422 4.9366336 -1.5431294 7.1178665 -6.1047363 0.91588885 0.1294054 -5.427072 15.722338 9.351204 0.05551079 -4.5723825 3.1743467 -4.1710567 -7.750744 -14.288637 -3.6774478 -0.1179378 -0.3197568 -0.7418704 -8.13062 -15.765889 0.961179 13.176621 6.1906505 9.084675 -3.1297321 19.13109 6.6389985 -7.2655487 -18.502947 1.1267635 -5.2061996 5.4362497 9.609831	4-epihederagenin is a pentacyclic triterpenoid that is the C-4 epimer of hederagenin. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxy monocarboxylic acid, a pentacyclic triterpenoid and a sapogenin. It derives from an oleanolic acid. It derives from a hydride of an oleanane.
8295	1.8908565 6.1145544 -0.13274166 -0.9492721 3.9155521 -1.0210699 -2.9229093 0.70537764 -1.653015 1.9701453 5.8378386 -1.875722 -1.0457891 0.21448493 0.27210915 -0.5525353 1.197811 1.0344659 -7.7403984 3.3222842 -4.003311 -4.5489845 -3.846258 -3.3468566 -4.6979914 2.7672248 -2.6027455 6.0706677 0.28643712 -3.2745323 -1.9323688 -2.0585535 1.1839156 4.160714 4.1531153 2.1153436 0.08993489 7.3856254 -0.7263742 -1.247939 -3.629325 -3.059899 -0.632434 -3.790523 -2.780252 -0.0068603605 2.4663992 -3.7684963 -1.3962992 0.7818821 3.9720373 -1.1795765 4.205816 1.4332362 4.9181547 0.48908564 -2.412323 -1.117226 -4.207212 -2.5983207 -0.39174592 -1.5815593 4.0435505 5.771255 1.3563595 1.7957181 1.5466847 -2.6603377 2.6562676 1.8236871 0.18845445 3.8667893 -1.9312425 1.9288784 -0.98685426 2.1354864 -0.4242466 3.176913 2.4186683 1.5787877 -1.31553 -1.1683928 0.39875335 -1.3957973 -1.4321738 -2.3195827 2.8797917 4.6073465 8.08476 0.09402925 -0.21088907 1.9832349 2.1636357 -0.26784194 -4.9919796 1.4706684 0.9448074 -1.9412347 3.324871 2.0929122 5.641548 2.970131 -3.819892 -2.31116 -3.0998678 0.26262885 1.7053336 -2.7144678 0.48356393 8.608223 -3.6933985 -2.9846175 -3.672024 0.640094 1.9759743 0.9483558 -0.79324317 0.798275 -1.0685161 1.9751608 4.2472935 -1.5185602 -6.9705553 -0.6912122 1.8371677 -7.840329 7.3680844 2.8688226 0.6067506 5.5209885 5.406994 -4.7248187 -4.9776835 8.229339 4.6790476 3.1542823 4.04021 0.82004875 6.5440383 0.275118 -0.40176684 1.1283911 -0.614115 0.28658786 2.8930964 -6.71878 -0.9754466 8.3460655 -4.9568763 1.0249784 1.9839541 1.6416959 -1.1248528 -1.945853 -1.6234746 3.1526668 6.1154904 3.5130637 3.1211803 -0.5385601 -4.1619697 -0.8395912 -7.033123 -2.8150034 2.5607383 -2.592712 7.0346017 3.3392017 -6.527634 2.8140693 3.0782685 3.1266174 3.3445618 -2.6119204 0.16656083 -4.786154 6.611402 0.10680446 -2.2897518 -3.807606 0.17491728 3.3751557 -3.0079932 -1.7404039 3.323494 2.7417421 -0.67622936 1.8515642 0.21076623 0.37817702 3.6290796 5.235673 0.1222241 0.13432649 -1.6017886 0.42691538 2.306657 -0.37673956 -1.852625 -0.24573332 -4.450458 -3.3943994 3.170076 3.901066 3.366612 -0.85476476 -1.6798419 1.7955616 -1.4836122 3.2552924 -4.5820947 -0.15771738 2.3110144 -5.03726 1.1718683 0.64610636 -3.2504213 -0.015940756 2.5780327 2.008405 0.2711339 -1.5551491 -2.2420518 1.1255536 -4.21801 -2.4069378 -1.1400974 -4.0615244 1.9524124 -1.0274466 1.6484909 1.7445228 -0.9091651 -0.52243483 0.30745023 2.4491844 5.4969487 -0.182716 -4.0154543 2.876476 2.2853649 0.88571644 1.0291742 -0.037711293 0.597532 -2.6951892 2.5026186 0.46585757 -1.61907 0.68306255 1.4647287 0.5380043 3.260307 -0.59276044 -1.5672269 -1.7482866 1.2523445 -3.2142437 -1.0015674 -1.7572596 2.3377035 0.010146096 0.8468629 -1.6656071 5.4034233 -2.6121695 -0.31541628 -1.6145103 1.4149086 -2.2432866 -1.80352 -0.21242106 4.819244 -2.8632495 7.9472914 1.8118572 -1.6472926 -5.3086867 -0.73970187 0.49367857 -0.2909323 -5.2960935 -4.029362 -1.2863581 3.0122511 -0.58424723 2.288172 -2.4790173 1.0526091 -1.1162523 1.6349428 2.170364 1.172059 -3.7882733 6.576724 0.8063317 -0.6650048 4.8869047 1.7185879 2.3203645	Tris(2-chloroethyl) phosphate is a trialkyl phosphate that is the tris(2-chloroethyl) ester of phosphoric acid. It is a trialkyl phosphate and an organochlorine compound.
86289111	3.2313533 4.073 -0.25420415 -4.834248 -4.870693 -6.7345867 -5.719788 1.215811 -3.8567467 4.7717705 11.29055 -6.1693344 3.6206253 7.8102946 4.792194 -3.81508 7.5219173 -1.094341 -9.362998 5.2281795 -3.8941433 -4.941716 -2.275357 -8.048747 -4.12108 0.159637 2.4632683 13.359367 -2.197939 -5.2038074 -2.1426437 -1.4239478 2.5173712 5.159431 7.6862655 2.1137407 1.357908 3.301689 3.3057754 0.7924972 -1.6117673 1.01738 2.0757499 -5.949446 1.3019943 -0.08126989 4.6041217 -4.5800323 -1.3461746 3.4807217 8.161574 -1.0507764 2.1530337 5.1035833 0.022074888 3.252386 -4.3283277 -2.0408933 -3.0409427 -2.1154797 -0.03196709 -2.0192466 -2.6067362 5.2244153 -1.7496063 2.0538397 2.06418 2.4305842 3.8894122 -2.3230567 3.375868 2.7990005 -4.4911885 -1.2257168 -3.5196867 -4.54705 -9.063513 11.533867 6.581713 6.634917 -3.3534544 -5.2361865 -1.5470395 4.771078 3.302006 -3.4814215 -4.1777687 -3.8203864 10.082553 -3.2977486 0.31557024 -4.1212387 0.40550217 2.3560827 -1.2305702 1.5884948 0.584763 -2.0089235 -4.5315576 -0.17199767 3.3391073 -8.694035 -7.326817 -3.2881675 3.159656 3.3166943 -1.2629907 -5.967157 0.94820833 2.5432212 -3.7963295 -0.002391398 -4.9330764 -2.2889755 6.5860543 -4.6226697 -1.0928987 1.3856701 4.644646 8.496324 5.239306 -0.747136 -0.12994066 -3.0526178 7.5504017 -11.305623 7.086602 6.2587256 -3.3751276 4.5605454 3.4485197 -1.0681088 -11.18133 4.984445 8.445183 3.3266118 0.24054193 -3.0144386 7.898366 7.553972 -1.7036026 -0.27221888 -0.84212905 6.7443247 7.745007 -9.986968 -3.8396232 5.4719257 -3.882299 -0.32531196 0.9785323 -1.6139553 -9.890908 3.7058601 -0.035590548 -1.0731668 2.8601506 3.8193352 4.188378 -7.845307 -6.617399 2.0764122 -0.72786134 -4.8862414 4.1104293 -4.6947145 9.5075445 8.062015 -5.45886 -1.72467 -1.6119778 5.9967647 3.4371526 1.8047142 -0.74126863 -1.6858737 3.7294486 2.6761973 -2.1703475 0.74998987 5.399845 -1.5384129 -8.619579 -1.2023699 2.7133336 -1.4349058 -7.867558 2.7599893 -1.4762444 2.159727 6.5626025 3.6237702 3.4515464 -1.647387 -2.3783436 1.3036469 8.902371 -2.8729692 0.90431803 1.2152958 2.2578692 -2.2427344 2.5161846 5.3997426 -0.35254925 -1.2867266 2.1112607 -2.0807269 3.9344783 2.783021 -2.9575524 3.7625437 1.5901781 -2.6876493 6.715211 0.32320657 -0.9551896 -1.2134583 -0.07574454 1.1032865 4.4069953 -2.8448617 -6.178301 -1.1371752 -5.976135 1.8413554 3.6812577 -1.0115097 0.12940957 -0.3423846 2.6057274 6.6906877 2.353086 -2.4102383 -1.6145068 -1.4291896 -1.5277364 -0.83838415 -2.8430054 -4.4814396 -0.01612794 -4.3030815 -5.2888246 -0.49332124 -1.8344483 -0.16946043 2.086316 1.7009941 -5.572157 0.86616534 2.4156685 3.7774315 3.5289457 1.4187922 -1.7310605 0.63808846 4.8408756 -4.1978407 0.11710536 -7.7998886 -1.9492923 -3.4951658 -5.135527 2.269704 -7.469325 1.0260084 0.6719079 0.6526267 3.903979 2.6516376 -0.35431233 -3.229961 2.3688045 9.804868 5.9398527 -1.4781333 2.1607537 4.1285634 -0.5767552 -2.7918556 -11.728296 -0.7613203 -5.919736 4.3287807 2.6190794 -3.1377897 0.2687279 -1.7283715 5.8908854 3.3536642 4.039033 1.3251137 5.6193957 -1.5278364 0.9278634 -5.377723 1.759212 -1.1778021 1.8756762 5.1368046	Cuevaene A(1-) is a monocarboxylic acid anion that is the conjugate base of cuevaene A, obtained by deprotonation of the carboxy group.
51351674	0.374035 6.554131 1.521242 0.93162614 0.9434308 -11.618281 2.109424 1.5816574 6.4653826 2.7840414 0.83135915 -3.8927057 -4.123914 4.880079 1.9915787 -0.877584 2.953341 -2.9202724 -13.418498 6.7862115 -3.854919 -8.414718 -6.9888434 -2.4058647 -6.2464976 1.8730276 0.5366066 3.327301 0.34396526 -3.0727851 0.10324292 0.5688666 2.4459028 4.674295 9.255879 0.649202 -1.152284 5.1011333 0.75217986 -0.8207494 -6.5293274 2.6817868 -1.7671492 -0.65136313 -3.8015516 1.108996 1.2458279 1.8376845 -0.95240754 7.881184 4.878669 -1.3213869 4.730124 1.3076736 8.279274 -0.47981822 -2.2782836 3.424578 -3.1109304 -2.3163033 2.9138618 -4.450902 2.1580768 5.12221 -2.7432966 0.373842 1.3301102 2.093914 0.4027886 -3.1401763 0.8143544 3.2182257 -5.776185 3.1925259 1.5478832 -1.7372448 -7.9781733 5.864573 -0.64248884 0.9801642 -2.6239138 -4.2564955 -2.5346944 0.5724884 0.23410645 -0.539918 6.495501 1.3979105 4.1730914 -2.0619082 -1.1548004 -1.0201777 0.9458264 0.6852564 -1.2179008 -1.3269506 6.85055 0.50462836 1.4872571 -1.7433488 5.284239 1.3634526 -7.752325 -0.78969204 3.7232804 0.56206506 0.91237044 1.4721591 2.4965122 2.8449442 -4.4732957 1.5926387 1.735568 -0.9076597 7.254557 -4.266277 -2.082971 0.9651449 5.299434 3.6197436 5.3962116 1.0791019 -9.1791935 -1.3530624 2.4267895 -8.460651 8.129828 5.108768 -5.62046 5.2066817 0.795137 2.977639 -6.1168647 7.391432 12.35574 1.3730589 5.3919764 -1.2045414 8.147568 6.7643156 -2.264238 0.4834075 1.5326232 2.3973496 11.42322 -3.8948524 -4.0631037 8.847694 -7.013585 2.0030313 6.487517 1.6554879 -7.273048 0.9589234 -0.71927893 4.2554717 9.881483 5.853266 9.610014 -3.173616 -7.94151 1.2292722 -6.1667566 -0.4288532 2.4941418 -2.506143 14.862263 2.907821 -5.389377 -0.9700133 4.7580194 6.399101 5.2299423 -1.6831033 -1.6875368 0.59913343 7.5768857 5.0759726 0.7684159 1.1426759 -5.199592 0.4925983 -5.193949 -0.65340275 2.1553998 -1.4008865 3.3716831 -4.8211446 0.912837 -1.738974 3.823916 3.9067507 2.2442462 1.6445416 0.09986094 5.027246 1.8373882 0.27028048 -1.5239267 -0.009713784 -1.6279811 -1.5650973 4.3784676 5.7699037 3.5345824 0.9249504 -1.0866299 0.34783998 1.5532987 5.5176563 2.2849772 -0.29217717 -4.0319705 -0.95058167 -2.495 3.6843238 -1.478083 2.1013389 4.8830113 -3.2120454 -2.7842212 -2.3231807 -0.2704558 5.31058 -1.766916 -6.2341723 -4.90764 0.8543897 2.0090437 0.30707702 0.8496034 2.1327794 0.600335 2.4935548 -2.6463144 -0.43755135 6.2584963 -1.1675632 -5.496307 -3.1676428 -2.2006805 -1.0527619 -1.4308224 -0.3240217 5.617332 0.6106516 -0.61613834 -3.7737308 0.028980136 -1.5876343 1.8690119 1.7039354 -2.9351208 2.813404 3.179783 5.145931 -0.8183949 -8.303907 -3.6634698 2.3151236 -3.94697 -2.4574738 1.0418516 0.24421903 1.7757206 -2.1694787 4.566552 0.49943787 3.0848963 -1.0890447 0.48211554 1.853771 1.6229519 -2.7964542 7.8716364 8.349963 -0.84796417 -6.026287 2.6453378 2.8295999 2.4948137 -3.249238 -1.192183 -0.5776258 4.1025853 -5.8517036 -1.4684172 -2.9750733 5.1730204 1.0775435 1.5721195 -4.425498 7.6211944 -1.1322099 1.5462381 -6.045852 -2.1690738 -0.42953452 4.3667855 3.2198749	D-hexopyranose 6-phosphate is any D-hexose 6-phosphate in which the hexose is in the pyranose form. It is a conjugate acid of a D-hexopyranose 6-phosphate(2-).
52922059	1.0168834 6.365087 1.45663 -9.33018 1.418783 -7.450753 -5.0578623 6.4012113 -8.58989 4.6001673 7.598312 -8.548825 2.9618986 -1.1802396 0.2445485 -5.537343 0.6062803 5.4619 -11.087139 1.8041586 -6.837178 -4.05723 -0.44622967 -13.914865 -2.1816454 6.214627 1.6706259 9.638333 -6.3856206 -8.082706 -0.61183244 -6.1171665 0.4102614 5.9850464 5.9519305 7.7255177 -1.955729 11.97968 -1.1384988 8.803895 -2.97999 -7.0397315 0.7545748 -2.939678 -11.868927 -0.5043316 0.58943987 2.219613 -2.8583639 7.056541 9.277764 4.848583 5.8744707 6.826134 3.470287 -6.774805 0.5570942 -2.1060271 -0.9102746 -2.9504035 -1.3864809 -8.71487 1.7733395 11.747627 3.0644772 3.6105878 -0.20374154 -1.1511565 3.2123468 -1.7379726 0.29963416 1.19056 -6.207243 4.810686 -3.1191745 0.40040928 -2.4519985 6.236265 2.503159 4.4140415 -6.327088 -3.0020628 1.1861719 7.697613 1.5441713 -1.7286651 2.5067868 1.6615015 12.523382 -5.3668094 2.5273044 2.7891316 5.1425633 0.6203172 0.32639647 -0.7585104 0.49689233 -0.09916469 -0.8145602 5.527213 3.1278832 3.6748955 -6.8370304 -3.1408038 -5.3886695 4.265714 0.70304275 -0.7802989 4.0642276 8.459039 -5.790325 0.84856147 -10.6000595 -2.3073184 1.4307356 -2.2427359 0.3876115 5.9998884 5.4001207 10.800914 9.938483 2.1644855 -5.662082 -0.6798572 8.434268 -16.26141 8.675096 14.060868 0.54929733 5.9131646 14.055309 -5.1404405 -6.8988247 5.5442886 8.573442 -2.2066875 1.0829595 -1.2042179 13.544034 0.87696356 -5.648769 1.1325136 1.7762948 7.3976173 14.475889 -17.428743 -4.419253 9.150495 -10.571424 1.7414569 5.9497766 -4.1371255 -11.437015 3.7864976 -4.9586368 2.5830731 6.4480724 8.224731 14.180374 -4.713437 -11.91456 2.58885 -6.149174 -8.5106535 8.636311 -1.76031 10.275543 9.95195 -5.9518757 4.4844537 1.9491048 7.0495586 1.7295911 1.8342686 -0.64954233 -2.985825 15.848117 5.414181 -15.488252 -13.420996 6.5491004 0.6158705 -7.198484 2.553497 9.460616 5.9148307 -5.847979 1.6171038 3.6437535 8.399647 6.276704 10.987487 -1.4368689 -4.2581525 -2.5827782 1.3086154 3.255499 6.887743 4.8469663 0.5084092 -6.219848 -4.900818 3.3170311 4.1172523 0.84230244 -6.894631 2.8958662 -0.336964 4.128086 2.4587352 -3.601059 3.2361715 5.8268785 -7.6015444 4.3637843 -0.9357322 -9.255536 -1.9895172 7.952804 -4.497253 -2.0658252 3.9613926 -8.187341 3.674354 -19.612328 3.593115 -2.3516593 0.24185207 -6.9118195 5.6589313 1.3338329 5.0168457 -5.112131 -5.0995283 0.3747443 1.1091199 8.328186 -0.41178066 -3.7780538 0.14574425 -0.7668012 -3.8465345 1.1314921 -1.9138901 1.8862933 0.39247254 2.317748 -2.7155533 -7.081205 9.3896055 7.864882 2.8090796 -0.117520794 2.103314 -1.1676471 -3.2842278 10.095206 -7.3581524 -5.26697 -6.834381 1.3816373 -7.233718 -4.3216 -2.1241686 1.7883042 -0.48215026 1.5587313 -3.9003003 8.421999 -1.9163742 -4.3799334 -3.6220033 2.5181715 6.8338947 5.167111 6.8156424 -2.461762 0.3825538 4.5008583 -4.659942 -9.078031 -1.9102236 -4.334453 2.023913 10.171993 3.6109962 4.0162024 -1.4807178 8.283417 4.9257817 10.389828 1.5991426 7.3898406 -1.8011665 3.0774424 -6.6705885 5.8018394 0.18432125 4.065822 5.6931214	N-oleoyl-L-phenylalanine is an N-acyl-L-phenylalanine resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-phenylalanine. It is a N-acyl-L-phenylalanine and a fatty amide. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-phenylalaninate.
53262302	9.341185 10.797357 4.317963 -27.864027 7.454116 -17.286407 -8.058961 23.866747 -21.709646 12.6234045 16.825882 -38.531513 2.3785195 -12.556241 -9.453071 -13.592369 -11.095062 20.300741 -31.472157 -4.3196154 -24.49523 -14.953475 -2.4997792 -53.059227 -9.768618 35.482967 2.6308432 33.37446 -22.471615 -18.252956 5.678736 -18.469498 -3.4230878 22.478283 25.043362 21.11911 -25.170473 53.924942 -13.984889 29.421865 -10.777578 -37.853462 -0.7519238 -6.1929083 -38.416695 -3.3850803 -11.9900055 13.199625 -2.6943889 26.875874 25.700722 13.243465 20.485878 20.581234 19.186611 -28.888575 7.332368 -3.9239018 5.0291696 -10.779692 -9.764002 -44.20284 3.7551396 50.412155 25.53041 1.2589539 -3.376843 -2.7333584 10.425327 -9.331232 -3.210732 -6.975492 -16.288477 23.417654 -7.347777 -0.27731168 -1.6532929 22.13282 4.1196084 5.8269787 -28.501505 -6.0984335 2.804985 27.977388 9.339546 -5.062027 15.972225 10.778344 48.74349 -21.922346 11.312219 25.986055 21.595804 -6.36282 2.6026957 -2.0061605 2.006044 -0.4711516 17.639523 31.693977 21.113684 19.901026 -20.29842 -2.6220324 -31.797161 21.229311 3.6423519 9.273728 13.0698185 36.97245 -17.30578 22.587288 -29.600052 -4.35799 7.093841 -7.1556425 -2.9282029 15.390954 24.997255 39.29232 42.99178 18.942875 -31.406363 -1.1554987 11.94619 -54.192387 27.230509 40.92062 4.594794 19.129438 47.44138 -28.165287 -15.27303 14.92021 24.559996 -11.664255 20.475435 14.394663 51.018394 -8.391352 -29.34092 5.8853526 2.857516 20.018274 40.101753 -56.07088 -21.148224 39.891956 -29.131567 5.381266 10.63221 -2.643555 -24.647135 11.759657 -19.976372 13.108573 23.885134 39.140675 52.793915 1.3773539 -35.25661 8.472794 -22.315111 -31.150093 25.076826 6.468028 21.018656 36.501293 -15.892928 27.0848 11.58283 33.461014 -7.390774 3.6449363 -11.870538 -6.1130395 50.449036 22.23159 -52.481544 -55.02227 6.0567675 6.554454 -17.52561 5.725849 29.220888 18.928629 -6.713431 1.8128936 24.147665 39.17997 9.096858 48.886433 -14.094151 -4.6797113 -3.5923924 5.9361796 0.4917489 29.019232 21.618824 6.576921 -27.725393 -2.4663122 14.354684 13.5954895 7.9254003 -34.42038 4.4570723 1.7311949 0.48456877 2.0130355 -13.983232 -6.251166 19.396257 -36.038082 0.21164072 -4.0736456 -29.873852 -5.682521 33.01531 -16.683935 -13.535388 19.126028 -20.391129 16.269512 -71.53252 7.114167 -21.666111 1.2318558 -28.478802 34.456123 -0.9474628 7.200344 -24.053066 -15.346722 4.124775 0.9964111 42.618736 2.9813957 -13.582304 6.0966754 -7.5144258 -14.30387 12.884258 -8.1354265 12.16373 14.411788 9.394702 -12.088921 -16.811161 25.708483 23.610239 -5.0208654 -6.117079 12.534141 3.177593 -9.570386 21.417875 -30.563524 -28.160353 -13.181685 4.0301995 -21.492723 -1.8841045 -15.627488 20.439386 0.35616046 3.0272121 -29.255741 29.629244 -12.726162 -22.139725 -18.585167 1.813402 8.731931 4.4379544 39.795006 -16.209835 -18.488674 26.533825 -20.125223 -22.544928 -7.364375 -11.901048 -10.5718565 34.173088 12.872182 2.7024822 -0.8053794 25.52436 22.726242 30.81552 9.305251 22.790628 -1.703336 9.398739 -32.02046 24.236088 -4.2283616 16.85271 22.01663	(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3.
2161	-1.4635751 4.8117957 -3.6193924 -2.9412513 -1.3590142 -6.876872 -6.4410067 4.089583 0.1920459 1.7700199 5.6620274 -10.162695 -1.5577341 9.806688 3.9401162 -1.8201582 3.3694851 -0.9918302 -11.113651 4.142805 -5.708076 -4.8699365 -1.8312062 -5.6837106 -0.20086576 -1.3517395 -1.942292 6.652099 -2.6177135 -5.0781727 0.458736 -1.4849691 3.2190526 5.4533525 3.607611 5.255332 0.06416783 3.1679306 1.0737152 -0.23503351 -1.3719726 2.7402794 -1.1597056 -6.2382116 -0.8479828 -1.1439743 6.5553 -1.8712126 1.0446663 5.141069 5.856723 -0.42736626 1.8591563 4.9544797 -1.2395791 -0.8178646 -1.874223 -4.7162642 -2.519467 -2.4514427 -2.4459405 -1.8936275 -0.2775159 2.9250638 -3.8312595 1.5822959 1.6132305 3.9061894 -1.933697 3.4135892 1.6000684 0.77775955 -4.3693604 -1.4255856 -3.0572066 -2.064468 -5.6093965 8.607054 7.689977 8.756933 0.45904237 -4.1041336 0.8377203 2.6764588 0.4445078 -0.8521975 -0.3707697 -0.11992974 7.428154 -3.807907 -3.0961056 -6.1084943 -1.3118259 0.4378263 0.27503952 1.6235019 1.7980944 -0.65540665 -5.2753806 0.7935953 -1.6752987 -5.659409 -6.0379653 -0.88172626 3.4923468 0.25652963 1.045019 -2.840651 1.0012853 0.39923072 -3.9641337 -2.7010531 -4.768007 -1.9098582 7.3972955 -3.3134024 2.6901655 1.6233162 3.6605175 8.153444 3.9110084 -1.0716379 -6.6323895 -1.3350374 6.7109647 -5.2446465 8.352628 5.8097305 -3.4617074 1.952394 5.809701 1.5636709 -8.998888 2.6318815 9.199639 2.9542632 -2.3171928 -3.2746947 4.08038 7.2431455 -3.2271461 -3.3454368 -2.5657656 5.054801 8.38671 -5.454275 -2.501623 3.1059644 -6.896507 0.03344514 6.4720783 -3.707325 -13.125942 2.1624327 -1.4551637 -0.6896236 5.6459503 1.5505587 0.7818158 -7.659935 -0.2944509 -1.3589246 -3.7037551 -4.6373696 6.0129046 -4.6437864 9.741581 4.2192616 -2.366113 -3.1679227 -0.22619233 0.5876831 6.422089 -1.83854 1.3933603 -1.3619603 4.3917193 0.9557102 -2.875722 0.370943 4.5744596 -2.5845275 -4.229752 -2.3919318 4.4663067 -0.13839735 -5.89213 4.0267735 0.42422795 0.10639107 8.12112 -0.838116 -0.6841842 -0.89073527 -4.838294 -2.931313 2.2899408 -0.8186083 -1.8218343 -2.4590585 0.33162215 -6.1117616 1.4760697 4.775344 -0.7105161 1.621738 1.6635932 -4.241659 6.75194 2.2151415 -2.1400602 6.1454415 0.81887454 3.7259011 4.595371 3.2846303 -0.981166 5.0768657 -1.9513426 -2.936767 0.48300934 -9.037964 -6.959855 -2.462772 -7.6749296 -0.9649727 6.20094 -3.2088833 1.4241898 -3.6822755 3.1153605 10.412926 0.90072006 -3.5925317 -1.6144898 0.192761 0.8042158 0.47944534 1.2028584 -1.3340276 1.0853108 -5.892649 -3.6957326 1.3438894 0.34652478 -2.633068 4.040997 1.080291 -4.2859697 0.012022506 3.9369922 4.1476154 4.371706 0.10825914 -3.9600065 1.0180964 3.9334185 -4.7203417 2.796814 -7.0013475 -0.6974009 -3.703523 -4.995931 5.7904577 -5.931765 1.3444121 -0.39940536 1.27021 0.8902527 3.7820785 3.7442386 -1.7950938 0.6561172 8.402267 11.10316 -3.870562 4.8483906 3.9327686 -0.71414953 -1.9552929 -7.3071914 -5.295532 -2.5235927 6.5428486 3.7435596 -3.9505942 1.8089153 0.14303769 4.4433327 -1.0577024 2.741518 -0.02444376 7.131522 -4.901175 0.5789857 -6.789397 0.6123898 0.5975838 -0.4005853 3.0297244	Amlexanox is a pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position. It has a role as an anti-allergic agent, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is a pyridochromene and a monocarboxylic acid.
45485349	-17.604937 19.574669 -23.391571 7.1120963 1.3685708 -20.660774 -15.305514 5.12268 -11.27021 8.687724 -2.6328006 -33.653923 0.190036 16.091402 -4.754573 -4.0042353 5.1889844 12.038185 -33.571617 6.8612275 -20.879704 -12.659728 -10.55867 -26.479141 -8.571351 12.247994 -0.16318837 28.127983 -16.792841 -18.047405 -8.305017 -13.221429 10.509364 16.418135 13.0134535 9.5153 -9.989147 -2.1206143 -11.275918 7.1636577 3.2194703 2.5189557 -4.544069 -10.236855 -25.983261 -18.100782 12.5742 13.725168 6.3000517 17.222038 10.591539 -2.1226628 10.197836 15.264784 -7.530158 -8.130029 -1.686192 -12.686678 -11.769241 -6.0787454 -8.681528 5.11958 3.1179364 15.535699 -10.828859 0.34596062 13.23058 21.122852 1.2495564 -0.48799068 -2.786499 21.302319 -18.988865 -13.784898 5.440038 -14.741854 -22.584688 31.72274 24.307138 32.92471 9.650641 -19.316347 5.732652 25.826538 -3.0699646 0.4960427 18.25674 -5.387926 33.512756 -19.26653 -3.7143097 -14.426103 -0.123448014 5.434466 -13.66541 18.491993 -1.7371465 1.7700646 -20.805399 -2.9141312 -12.502045 -13.068009 -33.345158 -7.71111 35.91403 0.17318574 10.219758 -17.862043 -0.6732497 32.812695 -12.2251005 -25.304907 -30.449097 -7.0361624 31.72063 -14.44681 22.944239 2.0860255 14.003468 31.319502 8.292006 -4.221807 -36.153587 -8.451023 33.28043 -36.020153 40.65804 19.608238 8.010303 27.739967 38.48782 -21.856598 -27.466597 20.150648 39.700703 8.7220745 7.5121646 -8.333413 21.692835 29.383064 -10.872447 -12.317992 0.08140861 30.709848 41.46528 -13.673596 -8.690331 18.384197 -28.502773 0.8986618 19.525528 -5.85091 -60.175766 2.1065052 -2.4857202 -9.25073 37.656364 5.8406234 18.807444 -34.554 -14.756532 9.308375 -37.597427 -17.60264 15.24574 -18.90822 39.377144 23.153664 -15.584033 -22.947844 -15.31428 13.597228 26.115158 -12.798766 4.2349005 -24.295856 12.224226 26.983881 -22.618595 -1.7403389 16.864439 -3.5159924 -17.033836 -18.088312 28.209282 -15.7249975 -11.021613 22.056673 15.302045 0.56260526 35.230556 13.739096 7.654267 -10.543193 -21.676018 11.366488 12.282557 9.715961 -0.7473475 -2.534407 -2.4595778 -38.45281 17.082886 22.305725 2.3847995 6.7551947 7.977271 -14.799138 8.613986 9.48165 11.209568 19.081419 13.4664545 -5.898915 28.063162 9.743016 -4.696972 1.3614581 -11.7495775 -9.082546 18.600069 -40.922646 -20.95656 -7.4679728 -43.992397 -11.11237 10.553558 -17.160393 -8.492471 -8.321187 -0.21806867 19.849394 4.9811296 -5.2113705 -3.34786 -2.1086578 15.112248 -0.51125103 11.329634 -3.8201132 6.329458 -20.03711 -14.265094 4.220941 -2.3123248 -20.302103 8.558331 0.18291016 -4.4999533 11.148536 34.567146 18.455107 -9.540898 8.500229 -21.890327 14.818301 23.970886 -31.079948 -2.4957461 -18.826645 -7.602989 -22.437874 -35.37937 7.9364905 -24.121235 0.31009972 0.5641619 6.425094 14.424544 11.520639 0.8155522 -13.143982 -6.3475327 30.130856 30.353561 -17.9725 14.028375 10.915905 -7.959417 -24.2582 -40.834007 -25.579132 -24.327467 17.140965 27.43253 -23.27416 -1.3506839 4.8335757 35.51104 -3.8184793 5.086629 -11.190614 37.45792 -8.389151 3.904737 -18.304268 18.948505 -5.4585667 -2.7587926 17.655724	Tyrocidine C is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Trp, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent, a metabolite and a bacterial metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic.
86289880	0.36418045 6.829966 3.2403684 -5.058784 -0.45441195 -16.41619 -0.7232253 3.1627607 6.182779 4.4742327 1.3896902 -8.429091 -7.002828 5.622797 1.8213499 -1.971041 3.9707527 -2.9359846 -23.557205 8.027041 -8.154472 -13.936508 -7.529465 -10.04552 -9.034831 5.6100082 1.4151284 11.290175 -1.5064535 -6.5949454 2.8304036 -4.1993847 1.2090456 10.077983 18.214306 2.7136645 -6.7102427 14.226602 -1.605869 3.4749558 -10.249879 -1.8620108 -0.6710725 -0.9542639 -7.821288 -1.4922266 -1.2999953 6.041341 0.16539018 18.653316 8.937742 -2.0424473 9.711334 1.7475028 12.810103 -2.961451 -1.2456868 6.186062 -2.1748137 -2.1468194 0.52846986 -10.983309 1.3593106 12.441491 -2.0096228 -0.51483035 2.780336 3.475664 2.0773551 -8.188926 -0.47564006 4.580011 -10.797546 7.22341 -0.6687914 -4.661095 -13.192121 12.797792 0.053586066 4.580378 -11.881998 -5.7819114 -3.2086608 6.1097145 5.2393823 -3.6017377 8.139995 2.6197064 12.918722 -6.6222835 -0.1828697 2.3611145 2.9573774 1.146636 -1.2371522 -3.0679803 6.2180543 2.1582983 3.149118 0.038295314 9.246182 0.7822517 -11.719613 -1.7705394 2.3817496 6.819913 -1.4807833 0.19928873 1.6373837 8.516301 -8.437419 5.246683 -0.26927295 -1.8254414 11.292251 -7.798962 -3.1125393 6.0880322 10.583951 9.889741 12.337677 3.8272629 -11.864287 -2.864082 4.921524 -22.623495 15.906364 11.362345 -10.0613985 8.123014 6.509706 -1.2809603 -12.39491 13.195039 19.310085 1.8524119 6.4998064 0.78422725 17.399096 10.173965 -9.955803 0.8100158 1.2953615 5.238232 20.605453 -12.703301 -9.337278 17.359848 -14.281653 2.7083688 8.418775 3.0344179 -11.876039 4.1820383 -3.2348037 6.1471148 16.528896 12.859 21.155088 -5.236543 -19.272085 2.0878818 -8.976842 -5.542534 5.1547017 -1.3511611 23.274563 12.320219 -9.98531 3.387971 7.5368705 13.519915 3.279511 -0.1506469 -3.8045907 -0.90631527 16.04702 11.864932 -9.461152 -8.035682 -5.0690074 1.4056067 -10.428481 1.6838217 5.3820763 -0.20441622 0.489888 -5.518901 4.6058927 5.1583376 7.1578565 12.173126 0.34346884 2.2790086 0.4575463 5.49297 2.3073068 5.289978 4.675869 3.6330976 -3.0718248 0.097912356 7.120137 12.022816 5.2733607 -4.339955 -0.989125 0.30138305 0.17314231 6.4754186 0.7012718 -3.0118659 -5.025166 -8.1167345 -4.108978 5.620473 -4.2086906 -0.590062 7.4070888 -5.9383945 -3.4550638 1.4525926 -3.7433596 9.127488 -12.658349 -5.3191457 -10.588368 2.7727673 -0.37118655 6.624368 2.3878412 2.606445 -1.3828535 -0.9955429 -1.3179612 1.3407766 15.430265 0.33168074 -11.283974 -4.4699435 -4.8453603 -2.7127368 -0.044757165 -1.4722337 8.160076 3.926757 1.4262038 -5.4231277 -4.437347 0.2284989 6.961819 1.7473948 -6.045443 4.6396875 5.9601316 5.0818396 4.072267 -14.040421 -7.5006127 1.889149 -5.616377 -6.277948 1.3120648 -1.9626889 4.632762 -2.2659585 5.607853 -1.8469479 10.425875 -2.4041636 -2.6439285 -2.486313 1.460791 1.1814096 12.028705 15.3201685 -2.5715227 -7.844827 6.933924 0.9235698 -3.534532 -3.6156712 0.04758428 -0.5515437 9.843358 -4.765769 -4.8514204 -5.04655 12.339281 5.3277893 6.5652394 -3.5621624 17.038977 -2.5800793 2.9197016 -16.46753 1.8734645 -3.4337223 6.9692574 6.3014765	Glas#22 is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#22 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#22.
72078	3.9816988 9.100144 -2.8332496 -0.5962707 -5.1014752 -10.529156 -3.5527453 0.4458137 4.333088 11.115299 8.926109 -7.1452847 -3.150885 11.135798 3.9033713 1.0809972 11.616466 -2.383959 -14.702776 8.56016 -7.80392 -14.448894 -11.336878 0.93989563 -8.4114685 2.477023 -0.91586804 13.850233 -0.46563303 -7.094827 -1.6540488 0.13761331 0.15317643 6.572075 9.932086 2.1353526 -1.6721352 7.917922 -5.242272 -0.35546714 -7.2005353 5.7769694 9.312914 -5.52543 -2.6455228 -1.6583184 3.694392 -3.3417304 -4.83845 4.745954 8.807585 -5.618463 6.4542236 1.2184446 5.4912276 6.589922 -1.8662671 5.116453 -4.708653 -2.2272806 8.633232 -6.4023514 -2.2461727 11.172707 -4.0675054 -2.3103704 3.7952468 5.184772 2.3877878 -1.8012776 -4.3429503 3.534009 -9.107536 2.0437832 6.6995635 -4.2989907 -3.606914 9.437369 4.4761295 5.881733 -1.4569911 -4.6249847 -2.0997386 6.125149 0.7146919 -7.463835 7.256803 -1.498951 13.05095 -4.5184846 3.4686587 -1.7229342 -1.159947 1.1460215 -4.1861963 7.5406537 3.4624667 -0.15427135 -3.751839 -3.3813295 1.8557032 -6.942253 -11.3079195 -1.9571135 6.0338993 1.6804855 -4.9612823 -8.797079 -3.5775974 10.681596 -11.07805 -0.00057868473 3.0660107 0.1967458 10.505983 -3.9299703 -1.0657926 -2.2576668 4.524658 6.551908 3.7472372 2.3980367 -10.390355 -2.209718 8.98787 -11.371661 10.64899 7.323621 -4.7548547 11.668758 5.3821807 3.4385118 -11.530414 4.015167 13.244337 4.29766 8.385267 2.8459663 10.74358 8.795372 -5.0225773 0.09412605 -1.2542273 5.0502214 5.143601 -8.441775 -7.0884147 6.531973 -5.367821 0.9631509 0.68820816 -2.6120927 -10.624566 0.2903478 2.3171074 1.6433297 9.589634 6.3658814 7.200304 -4.088349 -5.987748 2.3968468 -10.098311 -3.3893533 -7.577246 -4.247113 13.712447 1.728772 -11.291497 -3.3145807 2.4076316 6.273087 5.044198 -0.39893264 -1.3053384 -4.479084 5.8956485 8.2860565 -1.2601528 3.864796 -2.6162927 5.765031 -11.124789 -2.0664763 6.972036 0.6045908 -4.947308 3.0261252 1.3885653 1.2481176 8.8699255 7.108962 6.5637913 -6.2824483 1.8473072 3.1064432 11.19963 0.55187476 -1.8880316 1.2889105 -1.3193893 -3.6473372 6.8971868 7.766135 6.9913387 6.9299593 3.887657 -0.22234124 4.168236 8.901832 0.08054298 1.6430755 -4.381857 -6.462613 4.460118 1.2952967 -2.5821977 -0.6207115 2.4114532 1.4171426 2.0992978 -6.813926 -3.4013252 2.1921597 -2.098249 -8.1129875 -0.83641326 1.9987812 1.5287633 2.0990272 2.1430624 3.779692 3.1222703 -2.8664837 -0.56803393 3.0342135 4.3408766 -1.8615859 -3.1154456 -10.339555 -4.1778364 0.49337524 -5.1002812 3.5869186 -3.6711023 -5.362773 -1.0018623 3.93752 -1.5325589 -5.44934 3.9564261 1.3101523 -3.1532917 2.375534 -0.6364847 6.2527714 3.1190462 -3.4973996 2.312861 2.2067227 -6.332006 -0.3929342 -4.0468917 1.5570515 -3.4009905 -6.0132236 2.9973674 -4.120352 2.7473402 -4.5020065 0.54244334 1.529068 -3.182009 4.4202824 11.51856 0.84801817 -2.8065848 -3.3591192 -1.6551497 -5.4505324 -7.0959578 -6.539592 -2.8884845 2.5890071 2.049964 -8.682872 -7.8188844 0.19116354 8.453582 2.9539065 2.286129 -4.6409726 13.170348 -0.029718056 -2.567722 -8.922704 2.7036686 -0.47537497 4.0856605 7.3876815	Prednisolone phosphate is a synthetic glucocorticoid resulting from the formal condensation of the 21-hydroxy group of prednisolone with one of the hydroxy groups of phosphoric acid. It is a prodrug for prednisolone that is activated in vivo by phosphatases. It has a role as an anti-inflammatory agent, a glucocorticoid receptor agonist, a prodrug and an antineoplastic agent. It is a steroid phosphate, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a tertiary alpha-hydroxy ketone and a glucocorticoid. It derives from a prednisolone. It is a conjugate acid of a prednisolone phosphate(2-).
5372600	1.2039051 1.9928043 0.11348677 -0.031955868 0.09755853 1.8322799 0.88932025 2.116654 -4.217084 2.9793217 4.374305 -3.6729155 3.321723 -1.6850724 0.62895167 -2.7747278 0.4669007 -0.62276614 -4.242721 2.060264 -3.6720798 -0.8009892 -0.81832695 -5.3352017 -1.8227506 3.3800597 -0.5567851 2.2948747 -0.8715362 -5.136646 -0.6955017 -1.0010327 -1.6850333 4.7150674 3.0303807 0.62729025 -1.1295135 4.868038 2.1408334 0.87335443 -1.6053867 -3.7301009 -0.1621667 -1.5775951 -3.6245413 1.0944017 1.302244 -1.0639333 -0.90564895 1.1648235 3.295775 -0.21792921 1.1605446 2.8183603 1.5307035 -1.7632105 1.0812764 -2.794595 -0.5806776 -1.0432302 -2.166137 -1.9425166 1.6297907 6.2605615 1.4196882 1.622865 -0.8977388 -1.8125548 0.6720129 -0.6774994 -1.7307489 -0.7746828 -3.7085867 1.4675341 -1.0203071 1.3137763 -0.26407734 2.2369356 2.0352392 0.6231673 -1.6091166 0.29530436 0.18019022 4.4741983 0.1908898 -0.4888161 2.1736236 -0.034225583 5.015172 -2.0647717 1.6456949 2.3408184 0.37974498 -1.0227959 -0.3342768 0.6556278 2.074302 -1.6538692 3.6724648 2.030945 1.4316133 0.9705122 -1.1333799 1.40564 -2.138638 2.07487 3.0444627 0.0105910525 -1.35003 5.682304 -2.9018912 1.7079992 -4.068911 -2.074668 -1.7660286 1.4465802 -0.7528889 2.231917 1.0876547 3.428494 2.477621 1.0551517 -2.3327692 -0.45332602 1.3578384 -5.850786 3.6293032 3.4253092 2.1953115 4.0966463 6.7264876 -4.2691536 -4.629814 3.53956 3.0086732 -1.3487754 1.9115882 -0.012021393 4.95836 0.4045319 -2.8498347 2.6599014 0.3900876 0.97747886 3.1213589 -2.8910127 -2.4345953 3.8066065 -1.7195551 1.7761118 0.9965767 -0.42710394 -2.9864032 1.6986045 -2.5396888 -0.30837685 1.8758069 2.7787657 3.8793132 -2.0955207 -2.932361 -0.6213033 -4.2433767 0.28999823 2.6102576 -1.6603338 4.442421 4.9153476 -3.1868367 3.6556487 1.5980219 2.365397 -0.35397637 2.4496496 0.025898546 -0.5083071 4.8577557 2.1442246 -4.9032874 -3.719548 0.7169485 1.1284351 -1.7050502 1.5525874 2.2362075 1.6528261 -2.4388814 1.9388869 0.83058727 1.8649898 1.9478924 4.866889 -1.767698 0.40020168 2.1173215 -0.08942704 1.6956276 2.12329 2.4120498 1.5064117 0.9852154 -1.7806697 2.3114038 1.2751584 1.0111247 -2.6907427 0.19640376 -0.28545254 -1.5849185 1.9312901 -2.2291791 1.9715028 5.068087 -2.2787666 3.342468 1.3285699 -3.6962225 2.3311186 2.399846 0.89072704 0.14260286 -1.4412774 -0.91921103 2.1415915 -7.2715693 0.48441184 -1.2436112 -1.2022033 -0.72929275 0.5773591 2.2334766 2.1700406 -1.5588421 -0.9312313 0.6782447 1.7779143 0.83254474 0.46492922 -0.0588423 1.4672477 0.7668781 -2.7528386 1.2827339 -0.14560214 -1.2616817 -0.05796688 3.314481 -1.5411651 -4.0632396 1.7401347 1.9095893 -1.3505758 3.8922596 2.0875835 1.0739669 -0.6873666 1.2513273 -2.6269724 -2.469828 -2.1906838 1.7318254 0.23591757 -2.5968442 -1.528521 2.5195417 0.7533802 1.3789291 -2.6168687 4.87797 0.38789758 -1.6511804 -1.6074547 1.8236722 0.6927743 2.1370196 -0.52848405 -0.37260908 0.45127487 4.2333765 -3.000474 -1.2870487 -2.900636 -3.0198162 0.021991044 4.6816 1.3051555 1.206842 -0.65262115 0.5157087 2.3480487 2.4942017 0.25923562 2.6942978 -1.5703439 3.1579177 -3.3847585 2.2453673 1.4195162 1.2628223 0.14806761	Dibutyldithiocarbamate is a member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of dibutyldithiocarbamic acid. It is a conjugate base of a dibutyldithiocarbamic acid.
6950958	-0.33394167 1.3727847 0.32879812 -3.6618712 -3.4190004 -4.4439764 0.5061928 -0.011958718 -0.9403276 0.382456 2.7035651 -3.201789 0.15200399 -0.94473916 -0.97776866 -2.1396825 -1.2039464 -1.6527885 -2.8060234 1.4460639 -4.4220743 -3.607688 -1.9037929 -2.7673428 -2.3807805 -0.14753334 2.2516785 2.371809 -0.4586604 -3.1521282 0.57491225 -2.8881924 -0.39446926 3.04171 2.9602842 2.287147 -0.6664954 1.0288855 0.045223475 4.2442384 -0.32025456 0.14539456 -0.8499084 -1.1326613 -2.5237734 -0.04146856 0.89521354 1.0974599 -0.89687175 3.1716545 4.123172 0.54026234 0.6911411 2.6358066 3.0914378 0.3284737 2.7127078 0.72440577 -0.816856 -0.92363757 0.39575544 -1.8505745 2.3720493 2.033684 -3.0036526 2.3477561 3.540421 1.6550539 0.6377237 -0.7495995 0.14141369 3.4384327 -5.1382613 -2.031759 -2.4497073 -0.93349016 -3.759911 -0.16198854 0.2484828 3.156958 -3.195952 -1.6345298 -2.2819507 2.695139 2.3273954 -2.5304306 -0.2744772 1.9572754 2.510215 0.5684316 -1.3673085 -0.1339725 -1.1278105 2.4357014 -1.7929986 2.4835005 1.3811846 0.876685 -2.263579 -0.010840893 1.7857279 -0.99152887 -1.7153636 -1.4957685 -0.6846486 -2.0108454 -2.821375 -0.9883056 -0.9027043 2.6863341 -2.1494381 -2.801345 -3.1704423 0.5648072 1.7143127 -1.3361766 1.6057587 2.5476334 1.5768316 2.6208608 1.5094309 -0.41838527 -0.89062023 -0.42111236 1.5865993 -3.4064653 5.616624 4.9028425 -0.17842138 0.6701529 3.9320858 0.7864131 -4.603159 2.754656 2.2488787 -0.030567862 -0.7482467 0.039408088 6.60901 0.4626264 -1.500033 -1.5860904 -0.7008034 2.947827 3.5340168 -5.2138615 -0.41957098 1.570115 -1.2956132 -0.9132302 -1.277709 -0.30326635 -4.095613 1.4574785 1.3602123 -1.79989 2.1570518 0.83366877 3.085831 -1.504106 -3.6876323 0.61399114 -0.9210262 -3.6247568 -0.009580173 -3.0011046 3.518786 2.3193138 -3.0622003 0.97450554 -0.45552933 3.8926644 0.5940086 1.677387 -0.8480713 -2.600936 4.1629877 5.3900456 -3.1959386 -5.6486015 2.595653 0.13846189 -1.8689215 2.5216568 1.2387753 0.26754746 -2.2353811 2.2077713 1.2845598 2.7940545 3.231318 3.3517947 1.5252489 -2.2982218 -0.17034625 -0.91320175 2.0203269 1.5618793 0.9341801 -0.5459279 -1.9032447 0.279401 0.8649195 3.0807495 -1.446113 -0.30402118 2.9870296 1.2869387 1.5169463 1.4650122 0.44309163 -1.5837018 -0.6814851 0.45795423 1.1380271 2.4465103 -2.5216353 -0.409538 1.0326202 1.5151117 0.22995937 0.92531526 -2.6710432 0.7718574 -3.5765092 0.25431928 -0.3579667 1.3555212 -3.1603088 2.4383698 0.14348944 2.3066409 -3.3825197 -1.8201661 2.880981 0.6940904 1.1030129 -0.5884622 -1.0421945 0.19747812 1.3128656 1.9138925 0.340429 -1.1539962 0.8822243 -1.1906577 -0.5415357 0.7385054 -2.1909935 0.0060887486 2.7752557 1.1769458 -0.12560812 1.9032961 -1.458144 -0.13841417 2.0556176 -0.4484121 1.3892517 0.39837927 0.56992954 -1.893482 -0.76293457 1.0757667 -0.21701325 1.878674 0.36592165 1.795383 3.0030196 -2.1761036 -0.46262264 -0.7614469 1.4000664 2.9562283 3.148799 -1.0909017 1.1961055 0.7725034 -1.0863532 -0.3605075 -2.87257 1.3048697 -0.6410254 1.5175288 3.181964 -0.46280298 -0.15362827 0.67866755 1.8011738 -0.6324829 5.991263 -0.15813561 3.086386 -3.820081 -2.0327506 -4.5824313 -2.221498 -0.12930647 2.2594347 0.54489726	N-acetyl-L-valinate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-valine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-valine.
91856581	-2.0635903 9.764978 5.7807627 0.36359102 1.2713978 -25.142185 2.3400419 -0.97888184 15.641001 4.5448327 -1.8791748 -7.1039715 -12.080434 10.155642 6.1477685 -2.7250433 6.449723 -9.716505 -30.277178 13.721107 -6.5453324 -17.863697 -13.081824 -6.2202888 -12.116835 3.6525247 2.2050831 6.614305 2.3704212 -6.76058 2.215778 -1.1922061 4.412543 10.64826 21.612854 -0.39330244 -5.8618097 11.708777 2.8381045 -0.13676754 -14.919444 3.769613 -2.4118617 1.9644969 -3.5888467 1.0260633 -0.81063986 7.948202 -1.18456 25.397509 8.108898 -3.349309 11.587836 0.17547327 18.086662 0.9401362 -4.9625025 10.897421 -4.13095 -2.1105664 4.848308 -9.430395 0.48317695 6.732958 -6.5756145 -1.121744 4.051073 5.620222 -2.3042545 -10.501346 1.3643975 5.9648156 -9.708822 6.0016317 1.5792539 -7.4808197 -18.778948 14.5426035 -2.4806957 2.27167 -9.036622 -9.181409 -5.7663326 2.772937 5.3297067 -1.4109304 12.039173 3.2024043 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096884 2.4569404 -0.7867825 -6.379716 10.572631 4.461856 -0.024191007 -4.386026 10.695211 -0.5142592 -16.574554 -0.29122803 12.221344 5.652648 0.42368245 3.5835018 2.7334893 3.9864657 -8.208828 7.665516 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117587 3.396108 -15.2781105 -4.6969213 5.9924464 -23.533451 17.787855 9.365388 -15.563067 9.612423 -0.7951472 4.7187843 -12.701147 17.519432 26.729158 5.9754243 7.781163 -3.708968 16.898214 16.110615 -10.062888 0.96265185 5.6210527 4.1253657 26.930304 -7.19063 -10.440324 18.550913 -15.252852 3.303131 12.598663 4.5629306 -11.5688 4.004005 -0.9239751 8.6198 22.01455 11.481809 22.842836 -5.561387 -20.946596 2.0220385 -9.382181 -0.96448976 7.034372 -2.9003055 34.966328 8.239306 -10.924734 -0.29491085 9.707763 13.290309 9.821802 -3.900061 -3.407963 2.4606562 14.348917 13.402823 -2.9803586 -0.24613519 -13.616086 2.6616962 -12.485177 -0.47631443 1.7753136 -5.0790567 5.5634923 -11.128673 3.0854442 -2.3031793 8.16476 6.598734 2.4498444 8.263756 0.9709385 10.112075 1.5765295 1.5789738 2.1994357 2.138904 1.746321 -1.2668688 6.7114873 15.190017 6.910498 -1.4055617 -4.0766892 0.34784517 -0.34836143 10.170878 3.3217762 -2.3562272 -10.27143 -4.705947 -6.9560127 9.837888 -2.529979 1.1038871 6.364279 -9.171963 -3.1189175 -3.2493124 0.24292333 11.618442 -4.1640487 -12.765196 -11.9555435 2.1107736 6.83987 3.8187392 1.36344 2.7606928 4.4620795 3.4438949 -3.9811432 0.8201008 14.689736 -0.3664474 -16.004536 -7.360558 -5.672842 -3.7692313 -2.1091955 -1.1593834 11.16553 3.496818 1.2921618 -8.9001465 -2.4786477 -2.651866 3.6854286 4.1995697 -8.40679 7.1734686 9.670541 11.466148 -0.5014715 -18.401396 -9.218423 4.7924 -9.835398 -7.0151844 3.6926045 -0.10233523 2.2739282 -5.3609967 9.6117735 4.870428 10.34072 -1.1075388 0.85023546 1.7847214 0.4795326 0.26128358 18.720428 18.864527 -0.7134428 -8.496692 8.579223 7.490247 2.326954 -4.950394 1.5994399 -0.8483986 11.908119 -10.640168 -7.5221286 -6.2121944 14.596338 5.0028586 3.7617488 -6.5184393 21.487717 -1.0365298 5.612374 -16.556736 -2.1216748 -4.9427714 9.609448 4.8768277	Alpha-D-Glcp-(1->4)-beta-D-Glcp-(1->6)-beta-D-Glcp is a glucotriose consisting of an alpha-D-glucopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It derives from a beta-maltose and a beta-D-Glcp-(1->6)-beta-D-Glcp.
6971263	-1.5696026 3.3496594 -1.4161581 0.007944174 -0.8987793 -3.757309 -0.16809866 3.0388024 2.5269861 -1.3921256 0.76551443 -1.9474247 0.90051764 3.9351132 -0.0068276376 -0.5126073 0.5591971 1.6705941 -5.4643426 2.6335514 -2.9689898 -3.598863 -0.89189124 -3.166546 -0.8177533 -1.5437897 0.31858465 2.2746446 -1.1593937 -2.9299803 -1.5965543 -3.0033076 2.3706665 2.6976671 2.7024117 3.578687 0.9662581 1.4913099 -0.73172516 1.9913862 0.63429534 0.17556368 -0.22888933 -2.2207193 -1.571425 0.043832354 1.5323919 0.6314733 -0.5003171 0.30958727 4.198652 -0.33373025 1.4030988 3.2041605 0.182404 -3.120508 0.29192346 -3.8211339 -2.3861377 0.26025105 -1.9027815 1.4980757 -0.06580791 0.021676537 -2.4788468 2.08842 -0.010438263 2.8830278 -0.051900506 0.20434414 1.0333048 1.6071069 -1.827692 -2.143468 -2.2378626 -0.8204298 -3.162284 1.0014436 2.7143147 4.324613 -0.45544085 -3.24602 1.5991933 2.0506167 -1.4499524 -0.439693 0.9828215 1.480633 0.809249 -1.3999164 -2.086575 0.6007637 -0.49926817 1.7778102 -1.9961964 1.5822288 1.0880343 -0.8949958 -3.2363646 -0.8652418 -1.3271414 -1.4501607 -3.9869432 -1.7226648 3.0210154 -1.8866591 1.4444404 -2.162237 -1.1028543 1.6647881 -0.51477987 -3.3436086 -1.5470994 -0.66288507 3.4967082 -0.880348 2.9118528 -0.5003059 2.0675943 3.2156222 2.371691 -1.7836616 -4.793946 -2.1539624 2.6934621 -1.8088247 4.8862014 1.555527 1.3923528 2.4786673 4.4320273 -0.36440352 -5.1418424 2.2958117 5.66352 1.3187526 2.2786593 -2.0637429 3.655311 5.915507 0.51126695 -2.5378265 -0.6045828 3.7755811 5.147834 -0.7308523 -0.19916043 2.6028702 -1.8917315 -0.09736286 1.8220901 1.4734377 -8.457664 -1.3874072 0.4276365 -1.7978369 5.0302973 -1.5683289 0.37059253 -3.634912 -1.3347286 1.8891146 -3.791842 -1.6328517 2.3747475 -6.0686984 4.3277555 1.6551391 -2.6820486 -1.0652266 -1.2143116 -0.89845866 3.070263 -2.2865891 2.0018172 -1.253795 1.5345994 1.8722055 1.6470413 0.6577928 3.0511954 -1.0128596 -1.5159597 -0.1774875 2.3360083 -3.8526258 -3.1282449 2.7592905 0.32066363 -0.9833724 5.519338 2.2244377 0.28988567 -0.77230716 -4.0103664 0.92182046 2.132389 -0.9596416 -2.3052862 -1.9727764 -1.1320972 -4.791335 1.9269742 2.63956 -0.20208143 2.1576502 2.3763173 -1.7518891 3.1121879 2.718736 0.6580855 3.0295324 1.294182 1.5373048 4.9454904 -0.09811069 -1.5973327 0.4588021 -1.5615522 -0.9275729 0.12422534 -3.0534027 -2.9523647 -0.8304399 -4.698185 -1.8745501 1.5601859 -3.0006633 0.083040304 -3.2863173 -1.3540919 2.7944427 -0.4216711 -0.17683582 -0.55547184 -0.96735907 1.1643729 -0.7353392 1.7922854 0.2664253 1.8877763 -3.9068189 -3.2753212 -0.77183205 1.2574712 -2.495037 2.7593505 1.9449577 -0.5691865 1.2024337 3.9072456 1.7733841 -0.26542047 1.2265462 -3.2809577 0.82821214 2.2415583 -4.41513 1.6287783 -1.7153535 0.04113169 -2.233817 -3.0133007 0.9042572 -3.3933005 0.29482862 0.55326277 0.69518876 1.2553288 -0.38421077 2.1565123 0.94504714 0.90880954 4.68538 2.8422866 -0.8586776 3.4468677 0.43984875 -0.74064445 -2.222836 -2.237278 -2.407926 -2.674151 1.473007 2.4235265 -2.6472578 -0.18273358 0.46473813 2.1259484 -1.1785063 2.210138 -0.22279662 3.837262 -2.0964024 0.21307188 -1.608495 -0.050172172 -0.56859463 1.2804362 1.9001598	Uracil-5-carboxylate is the conjugate base of uracil-5-carboxylic acid; major species at pH 7.3. It is a conjugate base of a uracil-5-carboxylic acid.
71627256	-2.8570824 17.198805 9.490895 -1.0595248 4.4571614 -41.386414 2.463931 0.66373694 24.229809 8.050915 -2.1837451 -12.497834 -20.999502 15.6874895 9.6011305 -6.015673 10.080549 -14.781246 -52.19348 23.004978 -12.307208 -29.253523 -22.433327 -13.15111 -20.68418 7.416113 2.8454797 13.2140045 2.2862256 -11.748025 4.3142195 -3.1086676 6.6488943 18.541824 37.33046 -0.30841702 -11.33975 23.854933 3.2217603 0.5523417 -24.45834 3.9645543 -4.8691278 2.8776796 -8.130865 0.82789445 -2.7764587 14.57545 -1.4197279 43.89398 14.019833 -5.5451436 20.10669 1.355557 30.247204 -0.4799954 -6.879363 17.050564 -7.1164074 -5.429814 5.735578 -16.861835 1.6799287 13.738994 -9.367612 -1.8500593 6.4916224 8.082825 -2.5096147 -16.271952 1.228297 9.886985 -17.564867 11.665226 0.99347913 -12.214241 -32.24066 26.25387 -3.8093574 5.562226 -17.88447 -14.768761 -9.269572 6.3839426 10.231629 -2.8222275 19.960196 6.80958 18.303427 -9.610464 -1.515471 -0.55654263 -0.5300975 3.3973136 -2.608183 -12.455981 16.46748 6.1963367 1.9567335 -4.23915 19.625927 0.9078381 -27.408773 -0.6377518 17.484585 10.695273 1.7473876 4.0397553 5.102142 10.173732 -14.847212 14.196582 8.378271 -5.46024 30.978415 -19.51727 -9.940305 8.999303 22.410303 17.48909 22.781729 7.795853 -27.964447 -6.8296857 10.783059 -43.925064 32.193027 17.125109 -25.026253 17.161024 2.116972 4.135461 -21.449762 31.778458 45.242348 10.3744545 13.177835 -5.3265114 30.807606 26.938107 -19.347475 1.7644194 8.8819275 8.409109 47.28319 -16.35639 -18.589348 35.520844 -28.357962 6.6429777 22.153376 8.887774 -18.319212 6.993066 -4.0854983 16.621069 38.644833 22.678171 41.4787 -8.667471 -37.138718 2.6153383 -17.748802 -2.700528 14.285776 -4.652473 59.533794 15.730908 -19.17145 1.5762504 17.29707 23.319952 16.007555 -7.888703 -6.083338 2.1375678 27.3233 23.306389 -8.9764385 -5.9552603 -22.083834 5.2018857 -20.956451 -1.3887571 5.5082626 -6.3720503 8.756851 -18.093136 6.9930224 -1.4391822 14.396816 13.911335 2.9141743 13.824562 0.44861338 16.680084 1.7828741 3.9188294 5.2900195 4.3815293 0.557788 -3.0715427 12.621573 27.392506 12.401052 -4.555294 -8.075807 1.3651954 -2.359981 17.398684 3.088751 -5.5735955 -16.280647 -11.634696 -11.541263 16.686087 -5.690626 0.9349939 11.266985 -14.812484 -5.9305387 -3.8333669 0.061646372 19.719894 -11.77104 -21.034456 -21.871878 3.8621604 10.043231 9.036463 0.9772749 5.703364 5.800897 3.5309844 -5.7213583 2.9902887 27.835613 -0.42947853 -27.914988 -11.687136 -7.894691 -5.93127 -0.66043717 -3.253441 19.62231 5.9973583 2.918214 -15.6205 -4.2617917 -2.327412 7.294004 6.159554 -13.081693 11.704229 15.622842 17.58953 0.27569196 -34.13305 -15.835283 6.5440574 -15.256619 -13.572799 6.276496 -2.6432128 7.336633 -10.43491 15.996488 7.7569456 18.977928 -3.5258012 -0.5406183 2.7461576 2.0632842 0.28752893 32.446014 33.072323 -2.6909063 -16.198603 15.389779 11.773034 3.386182 -9.985944 1.5795631 -2.3784888 22.572702 -17.746119 -11.757688 -9.478364 25.37108 8.042444 8.482776 -9.7994175 36.54806 -1.8747642 11.730801 -29.1102 -3.2300692 -8.09234 16.575508 9.264592	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2 is a mannooligosaccharide derivative consisting of a chain of three D-mannose residues linked sequentially alpha(1->2) and alpha(1->3), with an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->6) to the mannose residue at the reducing end, this reducing-end residue also being beta-linked to a 5-aminopentyl group.
62773	0.71578 4.424425 -1.0878265 0.39883956 -0.58011615 -2.846673 -3.9133341 -1.3416288 0.9226293 2.2103438 4.7455745 -3.0002346 1.6650914 7.053361 3.1587029 0.40864545 2.4060888 -1.1450375 -7.544487 6.376876 -3.5648289 -4.0424495 -2.647329 -2.4816444 -4.722437 0.38018918 -1.5191437 5.736017 -0.23628154 -3.2696538 -0.7448393 -0.36666924 1.7792431 5.1707544 4.5312815 0.73015153 -0.041384533 3.232219 1.0576898 -1.6963013 -2.387756 2.7147133 1.6882095 -2.975054 -0.16618851 -3.8645754 3.8601458 -4.8541465 -1.2984288 1.751714 6.3222566 -3.334992 3.4058084 0.69404125 3.7788072 1.9064732 -1.6421244 -0.69528526 -3.780271 -1.2344401 0.50716984 -1.5979403 -1.2430472 6.4699464 -1.0894985 0.1987966 0.13492851 2.2059846 0.9578193 0.25530842 -1.2084795 4.169193 -3.2211938 0.89933646 0.26234108 -0.120856136 -4.0577245 4.3821297 2.2329733 4.0419426 -1.8305067 -2.2453299 0.17524785 1.0634692 -0.0038560033 -3.22372 1.0699441 -1.3054435 7.159157 -1.7925583 -0.8458281 -1.0230737 2.551742 2.3575208 -1.5162227 1.5946627 2.5478415 -0.9252404 -0.12411259 -0.9889549 2.914755 -1.3347858 -4.294321 -0.759431 1.4936805 0.42530173 1.9276949 -5.310601 -1.1215584 4.6609926 -3.0006886 -2.0755763 -2.51298 -0.25553066 2.488431 -0.523922 0.07068785 0.5011677 2.7131858 -0.082279205 2.095844 -1.2889864 -4.2164307 -1.4249673 3.879826 -6.7231 7.0248237 1.0475013 -2.1688693 4.2842007 3.4440594 -0.37252605 -5.671098 4.594606 5.3187037 2.5090756 2.0531473 0.5037429 3.1031327 4.1337314 0.06391844 1.380155 -1.6909084 0.22100434 5.051559 -4.196911 -1.7743789 3.8324602 -3.0786545 1.2407173 2.4245605 -0.860139 -4.958486 0.82819664 0.1055514 2.535001 3.9508948 3.011699 1.7534484 -3.3567524 -4.1692905 0.53203464 -4.3615704 0.10622558 1.372363 -3.6126301 7.7694244 4.439975 -6.0906925 -0.11678974 1.5789276 3.1318693 3.1664853 0.013963394 1.5110049 -2.4249551 3.2935762 0.8376847 0.04360649 1.1627495 0.26710486 2.349087 -2.4154856 -3.1333008 2.8227084 -1.4327494 -4.508739 1.3026828 -0.046853684 -0.4416382 2.9945765 2.1407452 1.7370186 -1.7784755 -0.18809319 -0.017105103 2.5334191 -2.3688416 0.3128936 1.0652909 0.40718216 -3.2166688 3.5894754 3.3710825 2.5545096 1.6385076 -0.33399913 -0.40846628 2.0614963 3.6700647 -2.3706088 1.8927944 0.59757245 -0.3424741 0.7028338 1.7518829 -2.4594889 3.1899683 2.2381692 -0.5282106 2.210258 -5.0897546 -0.5683068 0.76591873 -2.4116557 -2.7989876 0.8069621 -3.6609924 2.0261998 -1.0794888 3.7065012 5.561015 1.7509553 -2.5479696 0.20446876 1.4650893 0.81346554 -0.06496659 -1.714937 -0.11903632 -0.7867353 -2.492535 -0.47857124 0.20202242 -1.8723266 -1.9591204 1.7087104 -0.8898729 -2.5352986 -3.3225977 -1.117961 1.084546 3.2560935 -0.4985528 0.68491125 2.5087092 1.6174414 -4.218245 0.723525 -0.2760828 -2.777202 0.35005 -4.0138707 -0.8543976 -1.2362999 -2.4818578 0.57843935 -0.5850663 0.9892783 0.9761696 1.0765159 -1.2335631 1.5381812 1.9270513 5.698288 -3.6671836 1.787043 -0.0997789 1.2755215 -0.99342513 -3.5972357 -4.3284693 -5.9603696 3.3794847 2.7923975 -1.4615128 0.7951674 -0.7465336 0.09541798 -0.68857145 0.23174529 0.5736482 3.8199935 -2.4513125 3.0820389 -1.6655313 0.08232093 1.1733649 -1.168147 2.8912387	Heptenophos is a trialkyl phosphate, an organophosphate insecticide and an organochlorine compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a hydride of a bicyclo[3.2.0]hepta-2,6-diene.
21252250	-0.40845817 13.104017 -10.318707 -4.0908637 -10.439914 0.6079544 -7.038045 5.962788 -1.1262445 0.10848221 3.2550921 -12.137842 12.651768 29.425331 2.0057995 -7.8166165 14.91215 2.971659 -19.286516 4.7594705 -4.0916004 -5.7943177 -1.430378 -14.840947 -7.6218357 -2.3844755 2.5708518 14.407316 -10.214722 -6.549575 -6.376645 -0.44943646 6.5264115 11.624472 9.53173 13.569579 0.9314995 7.7906647 -2.5697124 2.1557958 5.225874 -6.6180897 0.013853788 -15.37957 -7.7151423 -2.3083677 3.5613732 -0.71807957 2.4945683 1.7447613 10.718084 -3.2141757 7.136948 16.985558 -0.6692367 -1.7997448 -1.6790795 -9.532356 -3.2331061 0.12377107 -2.1449425 -1.6172805 -5.6197176 12.243226 -2.1910732 4.0171256 -0.6902801 10.62057 5.093965 -6.6639943 11.951891 6.7027173 -13.181883 -10.042127 -3.2922752 -4.911017 -13.149625 16.268272 20.215233 18.595352 3.0379834 -10.405402 8.200523 12.708518 -0.9362541 1.1110334 0.32914364 -0.32325515 10.346905 -10.869577 -10.614797 5.32593 8.983489 -0.06391187 -6.054101 8.25273 2.438882 0.60304904 -5.0129786 2.866131 3.8098943 -16.512848 -17.491009 -7.783671 1.4293365 2.877189 7.802472 -6.017426 3.6168113 1.3103762 -3.0856476 -2.9162223 -17.911636 -9.580332 0.7229644 -4.231764 2.948534 -5.1721253 4.940965 15.77974 10.895214 -2.674365 -12.786072 -8.026744 11.371468 -18.10776 15.027531 -1.9441962 1.3663388 9.327593 12.874359 -12.507684 -16.482594 -2.2860827 22.19304 0.7876616 3.3660312 -0.33631706 20.477137 17.705503 -7.2473297 -6.095134 -3.3462615 12.8551445 13.646152 -10.676044 -4.5498867 8.192561 -12.826945 1.8806858 1.85174 -2.2915688 -40.32234 4.656634 0.546108 -8.6191845 9.964574 12.389289 9.007862 -14.756533 -5.6904964 12.0054865 -8.668485 -7.6326942 9.864333 -3.201592 7.4747314 12.450869 1.7601013 -0.40364906 -6.5098214 4.787813 6.3785143 -6.2688785 1.7667854 -3.8177211 12.698698 4.074619 4.0602117 8.174342 8.08481 -5.8770375 -6.5148096 -9.136357 11.741934 -13.6725645 -20.461786 9.660256 7.748289 0.42837209 19.62917 14.477118 -0.15642229 -6.755511 -6.756063 3.7088475 8.187107 -7.612628 3.667251 -1.7702317 -4.7265134 -10.040676 6.8671207 5.5260286 -6.7090282 0.22958663 2.0473316 -13.906094 11.934199 0.73931605 3.4372406 19.27013 11.144591 -2.041295 15.182184 -5.8359685 3.8784924 1.6119192 5.3373795 -0.7366469 0.39946684 -7.83598 -11.353442 3.5368445 -22.898342 -2.4847894 10.14138 -10.9645605 1.2505565 -10.566882 1.2678908 8.935107 7.879345 -13.798557 3.2937267 -4.926143 8.262168 -2.381559 4.7757807 -2.5060387 5.908883 -10.36461 -5.41463 -6.9527264 -1.3570448 -4.1406097 5.974111 2.5334594 -1.1314564 5.8205748 11.181826 6.697129 -1.0355086 2.6116955 -1.7265848 -0.7276521 15.791355 -10.785025 -2.8362522 -14.487787 2.359719 -11.379945 -14.181343 0.5865005 -17.73199 9.621741 7.090361 -0.7011068 1.8822757 3.8821192 -3.5526493 1.1708896 8.047923 13.825932 -1.6695745 -4.536952 6.6014977 15.725973 2.8001628 -12.465956 -22.499245 -4.7732844 -12.528342 5.0036683 7.955872 -6.382637 -2.6480436 0.9469792 14.57169 -3.2405562 1.7639408 3.0097556 14.425749 -3.344794 2.7972426 -3.5541332 6.3598948 2.2617812 0.8998026 6.1935735	4E,15Z-bilirubin IXa is a linear tetrapyrrole, product of heme degradation. An isomer of bilirubin. It has a role as a metabolite. It is a member of biladienes and a dicarboxylic acid.
89702	4.8557353 5.0644474 2.8150678 -11.55112 4.478889 -5.676067 -4.2564025 10.125916 -9.35847 5.2257786 8.154466 -13.74341 2.129385 -6.7837076 -3.9416194 -7.008285 -3.4540567 10.286737 -13.255814 -3.0776558 -8.288182 -4.6729965 1.7210395 -22.081852 -3.1483865 13.187972 0.033206005 13.0935135 -10.195443 -7.5644093 2.287513 -8.066898 -1.3169299 8.772281 9.992293 8.734128 -9.635347 24.516079 -4.1474266 12.325417 -4.227743 -15.70533 -0.6230322 -3.5749965 -16.030943 -1.4822551 -5.2603326 5.6161857 -0.45092928 10.84498 11.414368 6.0783277 9.065544 9.13344 7.1165233 -13.094547 3.0276222 -3.6494339 1.7803936 -4.2874246 -4.2352066 -18.174847 0.72311544 20.90215 12.269273 0.9529817 -2.9540033 -2.997849 5.4433503 -2.8090196 -1.4871684 -5.315608 -6.752846 11.05466 -3.180893 0.77897143 -0.45337737 9.8326025 1.3704538 1.2520456 -11.612493 -2.8222888 0.9464746 11.312378 3.5095174 0.047089662 5.901142 5.1097527 20.328377 -10.299644 5.1622043 12.561662 9.604715 -2.3797586 1.8726442 -2.9969316 2.9558725 -1.1644555 10.647339 14.123002 8.931468 8.505609 -7.47658 -0.10070711 -16.203793 10.062659 4.5822506 2.365725 6.165199 16.127573 -7.3028674 11.741233 -12.895912 -2.3249822 2.151546 -1.3492811 -1.4649137 6.209995 10.021515 15.823703 19.320198 6.806017 -12.351795 -1.3903073 5.710208 -24.288635 10.719245 16.188644 4.1924043 10.230286 19.728884 -13.428385 -5.6727667 7.360984 10.598766 -3.412976 8.965297 6.147271 20.971998 -1.6159254 -12.359871 3.042904 -0.21570301 7.298358 17.792753 -24.637882 -9.2846575 18.284746 -13.239964 2.9698644 5.92051 0.18462932 -9.278214 4.701565 -10.67883 7.0739517 9.953389 17.543232 24.28089 -0.3393079 -16.06649 3.221738 -10.602345 -12.391776 13.314836 3.069598 8.949967 16.685238 -7.646752 12.90786 8.013967 14.859901 -3.3696568 1.76529 -4.346394 -1.4957072 22.217905 8.017109 -22.06155 -22.484602 2.0584943 2.7703955 -7.3175483 1.9777251 12.110256 8.051803 -3.394317 1.4074283 8.797484 15.647057 3.043305 21.069162 -5.9328775 -0.044607267 -1.3604443 1.4852061 0.56340086 12.588574 9.424599 3.5104885 -12.745075 -2.1945589 5.3542356 6.050248 2.5350556 -14.3883505 1.2998023 1.143678 -1.1283303 1.4777539 -8.688658 -2.4164994 10.2059555 -16.699993 0.5613564 -1.7945621 -12.821512 -3.0176628 14.232915 -5.7908077 -6.0141783 9.820484 -9.438733 7.4479613 -30.894655 4.0546765 -8.109325 -0.35550284 -11.37261 12.7034025 -0.55819124 3.0659816 -9.8410635 -8.004888 0.4051626 2.094059 19.564316 1.2653491 -6.7072015 3.2307096 -1.5397521 -5.960536 6.53663 -3.9571981 4.8651624 6.310856 6.2039742 -4.5271845 -6.6709604 12.45603 9.178978 -2.8330429 -2.2370303 2.7406597 2.2046258 -4.9659452 9.087614 -13.119434 -12.07047 -8.107402 2.3927133 -9.352674 -1.1314493 -8.473638 10.532869 -0.90771306 -0.38652885 -12.780992 12.057665 -4.613755 -9.720514 -7.743255 3.1496918 4.3184958 -0.23662217 18.302109 -8.094496 -8.180065 13.065767 -7.5827312 -8.986498 -3.17276 -5.9128613 -5.267127 13.979423 7.4930415 3.8238802 -1.5945415 10.259932 9.992383 13.707601 5.1277614 9.459162 1.0774584 7.129969 -12.137143 10.770261 -1.4785666 6.9696636 9.310412	Arachidyl palmitate is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of icosan-1-ol. It is a hexadecanoate ester and a wax ester. It derives from an icosan-1-ol.
10206	-1.828115 7.02783 -5.875007 -1.3622284 -0.7502176 -14.943159 -14.8540535 -0.10780144 -2.7680185 2.0287879 11.818352 -15.041506 -1.6107295 25.267958 9.855986 1.6231327 11.757756 4.1352954 -15.347204 12.184499 -7.0386953 -4.1199055 -5.9997506 -9.496678 -1.1464375 1.6438627 -6.5031424 23.50825 -2.2380025 -3.0960476 6.469379 -6.048738 10.929654 9.1533165 4.0403185 3.386866 2.8491058 3.5345545 -2.1536677 -7.160802 -5.6672487 4.671101 4.0659695 -8.944517 6.875468 -12.684152 15.304496 -13.668541 4.5008917 5.495028 8.519098 -7.3484397 9.094551 4.7258115 -2.735852 5.175024 -12.260658 -3.7276807 -9.218645 -3.5788689 -1.8236384 -3.4741504 -9.913439 8.981225 1.9460456 -5.741814 0.9261766 3.2784958 -2.1486714 5.008569 1.6941599 0.010423109 2.7294507 -1.7590373 2.1488042 -6.6528907 -13.464477 21.823746 18.63856 11.5785265 1.2933043 -7.2601027 -0.15464422 5.08718 3.0125704 -7.7039776 -0.24277109 -13.544965 25.042276 -11.0821495 -2.7407897 -10.7596035 -2.7237828 -2.5985615 -1.6346785 8.689809 -3.3147817 2.800908 -6.7647805 -1.204351 0.05064121 -19.290056 -15.203213 -3.987786 10.927055 7.429069 -1.1552503 -12.159012 2.5459554 7.0341835 -4.45552 -3.6488442 -3.8599467 -3.7530162 20.402529 -9.854053 1.8177091 1.2597171 9.852469 11.233633 4.418035 1.0884889 -4.4278855 3.4259336 18.839907 -19.542099 15.462475 12.255534 -7.7583213 8.163229 4.272695 2.628756 -19.707392 4.9577103 19.680769 11.400715 2.1755078 -2.2942455 2.6299593 14.192446 -5.6740947 -2.0968914 0.80115795 7.916373 11.795751 -7.819135 -5.8095365 4.3043313 -12.953718 3.1999285 9.344374 -7.3720183 -23.23564 3.4482017 -4.611332 0.3731379 9.114126 -1.8088701 2.0965562 -12.725859 -9.173073 0.42818695 -9.0985565 -7.2520585 8.263779 -7.831067 17.897669 10.725426 -5.0310655 -10.264692 -2.7636836 4.1311255 11.374508 -3.865257 1.8293289 -2.9765434 0.77782995 8.344432 -8.961232 7.567868 7.9010143 1.0674977 -13.196549 -8.164934 9.498414 -5.757229 -9.536525 4.7219844 -0.5496019 6.652576 9.268271 -6.7871957 2.8575516 0.04698232 -10.088386 -0.9787949 7.3406034 -6.1464143 0.6294257 2.9342146 13.06545 -13.127316 6.2563305 4.2505755 6.868732 3.8619053 -1.56968 -5.16853 4.770866 5.6504292 -1.5647342 7.557516 2.357123 -3.2272146 8.730585 6.336503 3.0910616 1.7793535 -8.149669 -3.1276476 15.459402 -18.599218 -10.792338 -7.287401 -8.71436 -6.6117854 8.289665 -10.288764 2.0932314 -4.7976365 8.339893 10.7252 10.303732 -2.974805 -0.4296309 2.322847 -5.941714 4.960384 -3.2720308 -4.8355045 -2.0727277 -18.794682 -14.068945 2.187181 -2.5823507 -3.922943 8.273293 2.6140146 -8.487366 -1.1906711 4.2715263 16.702414 13.182974 2.2675276 -8.648517 0.72113883 8.768458 -10.209991 -0.2537961 -13.93116 -5.6879883 -7.4876986 -9.719774 4.592044 -19.659607 -3.0057168 -6.0840874 2.6690235 4.2109528 10.963032 4.1132298 -11.373713 0.10658632 19.716816 19.011665 -11.783451 5.434581 9.402257 -5.8192997 -5.6824446 -26.768278 -9.542046 -15.199556 15.461516 8.506584 -12.2335415 2.0381713 -1.3602126 13.742187 0.8575767 0.46746597 0.3089854 18.270517 -7.0216722 4.686592 -12.048484 1.7010643 -4.8589206 3.3976994 11.975496	Cepharanthine is a bisbenzylisoquinoline alkaloid from tubers of Stephania; stimulates recovery of immunologic function in lymphatic system after administration of antineoplastic agents or x-irradiation. It is a member of isoquinolines and a bisbenzylisoquinoline alkaloid.
13293131	1.9506361 3.1782534 -1.6330357 -0.04343842 -0.80649924 -2.110818 -4.064912 1.2140989 0.6740875 2.7201605 0.6866336 -1.3411244 -0.22858612 3.826468 0.25997555 0.5400139 2.6916275 0.8272748 -1.3621686 2.618996 -1.9361529 -1.1974268 -3.4337373 -1.3889523 -1.0309441 -0.059088945 0.06430945 3.1795046 -1.0328307 -1.5340227 0.0765289 -0.3892547 0.5292172 1.7306352 1.941113 -0.6168506 0.9046585 0.60929227 -1.9359248 -0.35306937 -1.0547738 1.7050921 4.0554805 0.73645395 -0.2994912 -1.3211454 1.2292849 -1.423843 -1.091887 -0.38277626 2.8925264 -1.8498324 1.7949725 -0.533758 -0.9888647 0.3179159 -0.1387712 -0.74325156 -1.0292671 -0.3216734 1.7528529 -0.8654681 -1.7082262 2.0693178 -0.7091509 -0.53819716 -0.7399273 1.6447269 -0.5982616 0.27334467 -0.5505701 1.1372663 0.0057819486 -0.4818537 1.1537842 -1.8616221 -0.43519992 2.0634673 2.3516583 1.4648063 -0.43315715 -1.4360013 1.2060436 2.3956156 0.20437494 -2.2549598 1.1791857 -1.1106931 3.9819627 -3.3922591 0.1929542 -0.4505347 -0.31548074 0.848189 -1.9893398 1.1395361 -1.0852865 -0.9412555 -1.7726942 -0.43251097 -0.86312705 -2.0043073 -2.556359 0.6618818 2.5895917 0.40103573 -0.17538111 -2.23259 -1.9946439 2.108955 -0.8767024 -0.47435614 0.5051403 -0.26370233 3.2178268 -1.5554268 0.2098741 0.30527255 2.4858518 1.3742635 0.666661 -0.64159137 -1.7265495 -0.33238688 2.4327059 -2.6282911 3.8590431 1.3680301 -0.42299056 2.4860227 1.7869769 0.85537827 -2.7494147 1.2741616 3.9122567 0.770802 2.1196356 1.4228445 0.34026694 3.1690202 0.67086077 0.16171214 0.72214544 1.2196269 1.5462892 -0.33717072 -1.4818002 2.879601 -0.96175593 0.74382794 1.3091456 -1.2692989 -2.203968 -0.4142428 -0.12861016 -0.6645623 1.7634044 1.1685789 1.071701 -1.1347284 -2.1657112 -0.3483612 -3.7049303 -0.64524305 -1.136035 -2.3313198 3.4951847 0.66804653 -2.3028615 -1.4777342 -0.2832013 -0.37387976 2.2938566 0.03079553 0.7070059 -0.12622666 -0.91046 1.6971426 0.2046308 2.7010763 0.46664166 1.0199159 -1.6771936 -1.3281968 1.7521986 -1.6672469 -0.9142674 0.44170356 -0.5388431 0.44469365 2.6435905 0.49918023 0.78736657 -0.2621993 -1.3516858 1.1449542 1.161008 -0.5946963 0.13141733 1.445573 1.8884188 -2.774152 1.0422373 1.9602569 1.5107938 2.2142932 1.2492554 -2.0876853 1.3056118 1.8696592 0.9166676 0.64215827 0.26069623 0.7722027 0.32759622 0.7444334 -0.021693975 -1.2142897 -1.5446893 -1.9784658 2.1089346 -3.0521185 -0.82022375 -0.89734554 -0.9505977 -2.0413394 -0.36346138 -1.2867842 -0.14881924 -0.47221842 0.29652712 0.8726702 2.3486092 -0.5358332 0.12289789 0.8923277 0.49072284 0.6707417 0.22251353 -1.6233721 -1.1265332 -3.4909136 -2.4927425 0.1594415 -1.0436251 -0.76340705 1.1333009 1.0759947 -1.1540369 -1.8322922 1.8548272 2.2130928 0.9326875 0.031989127 -0.21237087 1.4865494 2.3378074 -2.8514736 -0.057156593 -0.71070707 -1.7053616 0.17017356 -2.691596 -0.3931585 -3.257988 -1.9057215 0.27129686 -0.5897947 0.7032433 1.1868718 1.0907398 -0.10265195 -0.8499311 2.5408483 1.9381598 -1.5670474 0.75152934 -0.74766135 -1.707261 -1.3497975 -2.6444004 -1.1465315 -1.1965783 0.60797334 0.6822323 -2.316659 -1.9838535 -0.05924563 0.7054564 1.1192753 -0.18401885 -0.2622392 3.7097583 -0.6715843 0.058214635 -3.3038077 1.3134247 -1.441596 -0.24372697 1.5495577	Carbapenem is an organic heterobicyclic compound that consists of (5R)-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of carbapenems.
5838784	-3.3606696 5.759956 -1.1864152 -4.6381645 0.4641719 -10.356195 -10.363547 -0.5205341 -4.3600817 2.088381 14.970585 -11.325406 2.2743454 16.299923 8.627809 -1.0064483 5.6011243 0.5255731 -16.33008 10.3743925 -3.5073445 -4.2799125 1.7244471 -9.881589 -3.552702 -2.6559434 0.021943092 15.646839 -3.6944091 -3.9494047 2.3265326 -3.0243838 5.054792 5.474084 2.8037744 7.5705056 3.8202055 2.9138703 1.9604485 -1.6166893 -1.2370274 6.709451 -1.5256305 -9.754832 2.6745076 -9.125712 10.150229 -9.906748 3.0275478 4.895457 10.073551 -1.8999957 4.2011757 5.2068877 -1.6033093 0.8838839 -6.1131153 -4.967834 -6.9419293 -3.4454 -4.1555095 -1.5651098 -4.9486923 7.388209 0.4881565 -1.9775817 0.5337615 -1.0225867 1.9162991 5.184075 2.2872264 0.71234155 -4.142952 3.2250488 -4.3374133 -3.523465 -11.962953 14.46186 9.591825 12.83156 -0.773607 -6.430035 -0.087190546 -0.8341245 0.36123386 -2.447029 -4.6770873 -6.229928 15.657131 -2.6011455 -5.0000305 -7.549485 4.1112304 1.4451103 4.075219 2.335575 3.460878 -0.635186 -5.2607765 -0.7329827 1.2554078 -9.2628975 -8.039688 -5.4099617 1.732962 6.1456256 1.340389 -11.93387 3.8639123 2.834224 -3.380566 -5.5987606 -11.369679 -3.280743 8.645133 -4.0816474 3.4991794 2.7240043 1.1486262 5.5819163 5.793899 -1.0814062 -3.7597392 -1.0001227 12.510434 -13.500564 9.369555 6.981803 -6.2014055 2.7370012 7.0337105 0.48758462 -13.324751 5.365058 10.53569 6.1077585 -2.6641004 -4.9574456 4.141597 8.092617 -4.7315884 0.14706045 -4.572034 4.3827868 14.421882 -14.613582 -2.3859265 1.8362181 -7.24806 3.0686612 11.057267 -5.0166616 -17.821045 4.690578 -3.5006025 4.2083635 6.203824 1.1216786 5.7447658 -11.936921 -8.906955 1.0620096 -2.596152 -4.144338 13.724573 -4.9048266 15.419321 11.928382 -6.372742 -4.2940907 3.6614134 3.0945659 7.9644732 -0.5215409 3.6615417 -4.709528 7.5869484 1.8439186 -9.007313 -1.0198662 9.2005205 -0.49236578 -9.370327 -5.059433 6.178484 -3.1947765 -11.305605 4.799149 -2.0869045 1.7086334 5.8305483 -2.3969257 2.6045096 -3.2577758 -4.450686 -1.1304638 5.442477 -4.203626 1.1930529 -0.529433 1.6645161 -9.064401 3.1076245 4.4184527 0.7947295 -1.7437832 -1.3382542 -2.2779627 7.978642 3.399196 -4.981532 7.7417746 3.2888403 -1.4826467 6.5075274 2.2775013 -3.227286 5.940324 0.67269087 -3.0356357 6.3200226 -9.827455 -10.294922 -0.5687423 -11.633581 0.26493984 11.176946 -1.4322578 1.2936131 -3.570415 5.7985344 15.125897 0.13953069 -5.2332563 -2.8305855 0.19521044 -3.6394298 -1.8693085 -2.1842835 -2.3328037 -0.5150132 -4.7625637 -1.9369645 -2.85459 2.3324437 -1.4672256 4.2934103 -0.581471 -4.076225 3.4042158 -2.561943 7.7830873 8.136205 -2.6135855 -6.0859604 -2.7128701 3.5904875 -8.131278 1.6880171 -7.6199694 -2.7773633 -7.5865746 -8.24498 3.3770094 -7.1243005 0.13434464 -2.788294 2.7779062 0.32724568 5.3516707 3.9100013 -5.6671786 3.0035896 11.358517 12.753482 -3.4768975 6.663619 7.6634607 4.6362 -1.2127433 -14.833503 -8.097071 -12.708201 11.185612 7.774496 -4.310443 9.791822 0.1269697 6.4097815 -0.08143545 2.7098026 2.59292 10.437366 -3.9224734 3.636952 -5.633414 -0.24177474 0.59271455 2.257122 9.701739	4-benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone is a member of the class of chalcones that is trans-chalcone substituted by a benzyloxy group at position 4, a hydroxy group at position 2' and methoxy groups at positions 3', 4', 5' and 6' respectively. It is a member of chalcones, a member of methoxybenzenes and a member of phenols. It derives from a trans-chalcone.
91852545	-0.5412664 5.4010124 2.1760378 -0.2735111 -0.42809087 -14.263747 0.540436 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451545 4.833053 -5.8650856 -17.758335 8.219983 -4.079647 -10.964177 -8.237728 -3.465413 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396226 -0.99299157 3.0363233 6.6943026 13.325782 -0.776576 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952364 2.3502762 -0.67497087 1.514681 -1.569937 0.10014412 0.3966621 4.5018044 -1.9016186 15.414293 5.071224 -2.9604726 7.086114 0.22778574 10.022839 1.1750827 -3.0089846 7.7778287 -2.6367712 -1.1115576 3.4116178 -6.3571534 0.16432613 4.996045 -3.8729384 -1.7793303 2.9170115 3.8652372 -1.1532451 -6.938502 0.2761819 3.2820728 -5.7455096 3.303668 1.6769507 -5.155011 -11.56183 9.177495 0.14846963 0.9867764 -5.850927 -5.845757 -3.231464 1.7705348 2.8349092 -1.703927 6.72294 1.0605915 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.7975676 1.1505303 -1.8160194 -3.2019174 5.7278867 1.83897 -0.18520994 -3.3552313 6.666837 -1.0396099 -9.955624 -0.81235784 9.087671 3.4371717 -0.9154456 1.8997761 1.2058558 2.5961123 -5.328588 4.320577 4.440252 -1.5886643 12.001198 -7.6564336 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976236 4.213074 -14.001407 10.092952 6.27787 -10.238258 5.289136 -1.43984 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946516 10.015041 -5.330738 0.603624 3.3390121 2.511063 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.2646976 2.156281 -0.113364704 4.6722903 13.991565 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.616837 -0.45595402 3.0260868 -1.6807263 20.49783 5.0868125 -7.162913 -1.3658766 5.88959 8.266325 5.833495 -2.1897256 -2.2215676 1.3541539 8.050971 7.9763465 -2.394207 0.445884 -8.412936 1.2269812 -8.281725 -0.0415096 0.9733369 -2.6934462 4.478529 -7.170631 2.0555234 -1.3354115 4.862503 3.8601265 1.9580412 4.8742566 0.29771337 6.3661575 1.5044874 1.233397 1.5821555 1.157604 1.4895545 0.009336958 4.2301254 9.445969 4.5205545 -0.32026297 -1.6298763 0.15865268 0.031869005 6.067811 2.2066548 -1.6321406 -6.2709093 -2.5663922 -4.0241346 6.2205186 -0.2891422 0.018240072 2.7114754 -5.6156077 -1.0715355 -2.6662426 -0.511101 7.28597 -2.2033134 -7.75846 -6.5513763 1.8627273 3.6862774 1.2904811 1.3951467 1.3100618 2.691945 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.401871 -3.6738207 -2.2958236 -1.8177825 0.24722157 6.9155107 2.0941484 1.0049824 -4.1320868 -1.8529091 -2.3237858 2.428402 2.312421 -5.580207 4.798779 5.1460443 6.4511976 0.41060448 -11.204771 -4.998458 3.531617 -6.3629084 -4.0652924 2.0251515 0.02151284 0.74466044 -3.2730854 5.1521344 2.7190123 6.5477266 0.13080625 0.9979304 0.5940476 -0.19151598 0.29277384 11.654605 10.529102 0.020474104 -5.2062483 3.9324453 4.801191 1.0244031 -3.1845365 1.3031197 0.34256083 6.616689 -7.39277 -5.40241 -4.20241 8.56161 2.9970422 1.861571 -4.7428527 13.6336775 -0.8220173 2.6260965 -11.273514 -0.8736185 -3.797534 5.5342727 2.7394557	Alpha-L-Arap-(1->4)-beta-D-Glcp is a glycosylglucose consisting of alpha-L-arabinopyranose and beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.
177696	-4.9543953 1.9497087 -2.041195 -1.4209139 -0.59630483 -7.8404694 -6.6538835 -0.024280429 0.9679057 0.6182452 11.123053 -10.729935 -0.1904992 17.402374 9.109526 0.37662452 7.161952 -0.041488472 -15.924986 7.9091387 -2.8107686 -5.975592 2.3125803 -5.0633197 0.38006538 -1.6425562 -2.393458 11.440102 -2.9969618 -1.9370964 1.8547994 -1.9349824 5.970784 5.9090424 1.9158682 5.6566544 -0.26633507 1.8564398 2.7154686 -3.045186 0.24975961 3.256873 -3.9978085 -9.461422 5.002457 -5.8144317 9.714958 -7.707457 4.944494 8.18999 6.9628296 -2.1628504 4.1873283 5.802893 -0.6725424 3.5534685 -7.265991 -4.5346417 -5.649381 -3.6427739 -4.385628 -4.181676 -4.0087757 4.2192545 0.73896116 -3.9994373 2.4000301 2.6414819 0.10740173 6.5777035 4.0883594 -3.3878572 -0.79588807 2.1551445 -3.3050282 -4.353377 -9.612707 14.256577 9.429547 9.613753 -1.6747289 -6.6275706 -0.5965054 -0.23169205 1.9951628 -1.1780283 -3.2966635 -4.650155 13.598293 -4.037002 -3.549191 -7.002462 1.4836684 -0.7391456 4.2266846 2.9134948 3.0369287 0.85275006 -2.098412 -0.60347784 0.49383473 -9.992301 -8.728617 -3.7267413 4.7833147 3.7936168 0.085544705 -7.24922 3.4780593 -0.69855124 -5.911514 -1.7473477 -5.0366693 -0.13641301 8.835876 -3.5975041 0.27060413 -2.5064192 3.412146 6.256069 6.1482334 0.9951351 -4.8756742 -2.4157732 9.260357 -8.659662 7.0776014 5.0790052 -8.558374 2.9999747 3.075932 2.2545288 -10.275139 2.8120494 12.43475 6.3851027 -1.7327311 -2.9972503 4.421334 9.681899 -4.929669 -3.714492 -4.221019 5.8511353 11.854461 -7.7528176 -1.652115 0.68250793 -6.8439574 0.4929465 9.262355 -2.627056 -17.34584 4.2403483 -5.2875605 5.077303 7.6926823 1.4412326 1.2570143 -9.08319 -6.190161 1.811704 -1.9922119 -3.7949069 13.260824 -5.4642386 13.013725 8.511809 -3.874487 -4.7876453 2.4374967 4.101272 6.4353604 -2.769731 2.3359208 -1.2083731 5.601792 2.5835292 -5.048966 2.4561305 4.602557 -2.185913 -8.910847 -4.3996167 4.782659 -4.2658615 -7.5649543 5.185387 1.1470678 2.5779114 3.2375872 -1.6575041 1.8479531 -0.08430669 -6.844293 -0.42048848 3.151843 -4.535168 -1.2256285 -2.1974626 2.4919493 -7.52446 3.0715587 3.9511123 -0.4831874 -0.98275244 -2.0403507 -1.1067979 5.101637 2.7983727 -4.20584 6.3320265 -0.19815804 -0.90060854 3.9344926 1.7487067 -1.0412087 7.9437394 -0.7604252 -3.4272072 3.4759283 -9.830712 -5.3819838 -0.8454568 -7.2785892 -2.684794 10.072451 -3.5693014 2.2141154 -6.0173 5.5787973 10.7390585 1.1904068 -2.6963255 -3.7144778 0.39546368 -2.5638242 0.32401577 -1.2835178 -3.2489789 0.29694888 -6.843958 -5.419772 -1.5027261 3.48314 -1.3298931 5.196061 -1.03318 -2.1706884 1.8449441 -1.2146891 5.7979846 7.143496 0.08480508 -4.3109994 -1.9058149 1.9845986 -7.835884 2.2010467 -6.276712 -1.0603417 -6.5545435 -5.6733212 5.782974 -7.1116242 0.3616465 -2.444681 1.6598392 0.8050939 6.151867 5.8899665 -4.9421096 0.33245844 11.828497 11.339725 -2.0353887 7.024299 5.793688 4.6231823 -1.7526037 -12.319557 -7.461476 -9.553106 8.519742 8.393205 -6.121994 5.212597 0.13525206 7.8829427 1.1685654 1.068477 0.81485665 9.809639 -3.7691991 2.978218 -4.5610094 0.26458573 -2.237584 2.9273064 6.1523438	Acerosin is a trihydroxyflavone that is 5,7,3'-trihydroxyflavone with methoxy substituents at positions 6, 8 and 4' respectively. It has a role as a metabolite. It is a trihydroxyflavone and a trimethoxyflavone.
135563680	1.0514635 3.6694963 1.1152085 -6.348751 0.91771674 -4.8933744 -1.4329894 5.200064 -4.533072 1.9482574 4.287072 -6.7584167 0.9781983 -3.7097423 -1.6457155 -3.5903435 -1.1884077 3.143102 -7.9947696 0.7815574 -5.329483 -5.0505204 -0.036338277 -10.259721 -1.6945064 5.6617236 1.8297365 4.929213 -4.83946 -5.570578 0.63653857 -4.660183 0.193424 6.0947094 4.1520467 5.5627637 -3.835773 10.50633 -0.99830943 7.4784822 -2.85006 -5.5844975 -0.632846 -1.4007224 -8.487434 0.20696 -1.8791939 3.0312383 -1.5268798 6.122302 5.637523 3.569286 3.9564424 5.08102 4.5717344 -4.0728717 2.1619458 -0.038036495 0.94076514 -2.6888702 -0.7758721 -8.153416 2.6901042 9.022015 2.4781566 1.5865374 1.0360805 -0.39830387 2.02213 -0.551487 0.35814303 0.012599915 -4.6206822 3.593073 -2.6073878 -0.65012926 -1.5211987 2.9712896 0.64416677 2.2832973 -6.4593115 -3.2885406 -0.37678367 5.9674935 2.8760414 -1.7934946 1.1426406 3.321865 8.699922 -3.2074797 1.7359108 4.5227404 2.8917413 1.5892805 0.8367567 0.16487648 1.5716792 -0.60668385 1.8266408 4.9423404 4.0593305 3.350301 -4.4792695 -1.8440033 -5.2468257 2.4870987 -0.50650847 1.517137 1.6447749 6.851365 -4.241931 2.554064 -6.284885 -0.6606656 0.7669606 -1.1338083 -0.7670572 4.0947256 4.106603 7.302355 7.39743 2.4164798 -5.8045907 -1.4291339 3.2146356 -9.429966 6.747283 8.96 0.5409721 4.5642457 9.0362835 -3.5239408 -4.281995 4.6142697 6.075761 -2.1346972 2.2575896 1.5085427 12.328149 -0.5451112 -4.4482317 0.65437335 0.48379368 4.976079 9.706202 -12.300838 -4.307262 7.957118 -5.837209 1.5531086 2.4950233 -0.7467731 -5.7138267 2.6515582 -3.6607363 2.4310126 6.445625 7.223217 11.199337 -1.4589027 -9.04959 1.4031191 -4.528849 -6.038832 5.304491 -1.0961162 7.026489 6.9942665 -4.605743 4.5100083 2.1485772 7.1243114 0.005904447 0.9294662 -2.105582 -0.8922373 11.943363 6.0467663 -10.295069 -11.214529 2.1343727 -0.16838273 -5.357565 2.9186695 6.224488 4.125493 -2.4269068 0.5705452 4.1581764 7.005064 3.7038865 9.688926 -0.87879074 -1.6087596 -1.1514606 1.0667415 1.7138447 5.6390266 3.7411194 0.0026219487 -6.174217 -1.1167779 2.7686017 3.9179826 -0.24079466 -5.8335943 1.8804091 1.4052601 1.1111029 1.7772642 -1.7377019 -0.67308486 3.930279 -5.9779253 2.1226873 0.22522537 -7.672095 -2.284254 6.796849 -2.16395 -2.3037796 5.255588 -4.8434916 4.367961 -13.770319 1.6990924 -3.9961848 1.9987152 -6.189703 5.7000766 -0.097797185 1.6878096 -6.149334 -3.5322344 0.90216845 0.90838873 7.8572083 0.44739807 -3.630087 0.8366469 -0.013248056 -1.754745 2.0899508 -1.4717543 3.205214 0.67212987 1.6985703 -2.315509 -4.0805755 5.1655507 6.44845 0.17607453 -1.6654097 2.6029053 -0.14795154 -2.3838837 6.0977044 -5.0435414 -4.1317797 -3.3181396 1.5104887 -5.629745 -1.0535355 -2.8068812 3.5233645 -0.084271505 1.6119766 -4.2671523 7.026846 -3.5343828 -3.3744845 -2.3520312 1.864724 3.3204954 1.9460976 6.8507905 -3.9006288 -3.1127598 3.774896 -2.9554784 -4.899555 -0.22594123 -0.63810223 -1.0821505 7.6571565 2.2432714 1.5610238 0.01177384 5.307628 3.4272857 8.88089 -0.17354584 5.590672 -1.5148404 1.3080134 -7.0923367 3.7874415 -0.65816253 4.913666 4.24736	N-tetradecanoyl-(2S)-hydroxyglycine is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of tetradecanoic acid (myristic acid) with the amino group of (2S)-hydroxyglycine. It derives from a tetradecanoic acid. It is a conjugate acid of a N-tetradecanoyl-(2S)-hydroxyglycinate.
5282909	1.6613431 3.2401977 0.31520337 -6.0401487 1.4908806 -4.3062387 -1.4907515 5.3711185 -4.7683725 2.6896694 3.4192872 -8.656832 0.11860955 -2.6215787 -1.8036377 -3.8773577 -1.4167475 3.3354003 -7.284672 0.13981824 -5.2100205 -3.9909465 -0.051337644 -11.308958 -1.875465 6.1473436 1.0511831 6.3963284 -5.1704493 -5.096038 0.29426163 -3.923328 -0.5024911 6.053008 4.9474254 5.627264 -4.0110087 11.333881 -2.2609968 6.914948 -2.7692273 -6.4661717 -0.3993951 -1.6732595 -9.113761 0.26512054 -2.5013967 3.0307763 -0.42622465 6.2717557 5.051812 3.2800279 4.361955 5.23184 3.7531178 -5.349909 2.2171476 -0.99236166 0.8999788 -2.8720608 -1.2910185 -10.108526 2.5536199 10.74119 4.6404657 0.52812654 -0.12941384 -1.6086938 2.3539085 -1.1471267 0.46714234 -0.64704204 -4.11164 5.0392604 -2.1511452 0.07310285 -0.60688937 4.7185707 1.3286213 1.4397342 -6.070434 -2.1913638 0.843443 5.738921 2.1251917 -1.641623 3.0783708 3.2071126 9.987267 -4.104019 1.7096729 5.4570756 4.0635962 -0.78761053 1.2152927 -0.20042908 0.32505935 -0.7941604 3.576149 5.670423 4.3086424 3.8537228 -4.922644 -1.8779709 -6.510859 4.6809444 -0.2218419 2.440147 2.1488302 7.658976 -4.0867205 4.052107 -7.000695 -1.578383 0.7463244 -1.5163435 -0.6061917 4.0727763 4.6921835 7.98798 8.656848 3.9203043 -6.3349385 -0.80326355 1.9345036 -10.0970545 5.596163 8.898166 -0.38175964 3.8905022 9.812659 -5.104484 -3.9524264 3.1987052 5.5630107 -2.6416879 3.0511017 2.8530679 12.493605 -1.3266244 -6.2167096 0.7563691 0.25712708 5.1014256 9.161762 -12.794934 -4.3724394 8.014397 -6.3165307 2.208323 2.3186681 -0.7849103 -6.7641983 3.0876434 -3.875368 2.6595984 6.0761347 8.862122 11.7595825 -0.18420154 -8.7600355 1.846797 -4.449099 -6.3695326 5.842368 0.16960198 6.2285056 6.973042 -4.12024 5.7756352 3.0370038 7.625481 -0.7131939 0.7779484 -2.3302038 -0.68355143 11.731069 5.2321124 -10.420174 -11.802839 1.8567591 0.3611526 -5.0128965 1.9005204 6.8609233 4.3970203 -2.6604176 0.7717244 4.817126 7.9866905 2.7118373 10.717886 -2.94707 -0.7135215 -0.9690371 1.5353985 1.4402169 5.8314834 4.193067 0.7834363 -5.8767595 -0.55615747 2.739745 3.776737 1.23391 -6.8809304 0.89028126 0.16804785 0.9091879 1.4912833 -2.4604833 0.04344082 3.810563 -7.742797 0.9740366 -1.2659377 -6.824068 -2.1182885 7.461616 -3.7332556 -3.106523 5.1201353 -4.2332964 4.7199364 -15.672684 1.510781 -4.333478 1.9438958 -5.89361 6.3198733 -0.028126068 1.586148 -4.9410067 -4.413805 1.3981452 0.21057302 9.452678 0.47610244 -3.9719799 0.49926293 -0.89715326 -2.389258 2.4212472 -1.6922706 3.9798915 1.7797575 1.6864086 -2.370987 -4.261841 5.14668 5.95924 -0.47324008 -1.6477798 2.778515 0.35900807 -2.6105137 6.134438 -5.7517996 -5.65201 -3.2811577 1.5212517 -5.344182 -0.5510041 -3.3211503 4.2928085 0.81383276 1.355259 -6.119435 6.5931606 -3.1682065 -3.8330262 -3.204538 1.3505087 2.419735 1.7074492 8.414653 -3.7655468 -3.4091525 4.8985643 -3.6901855 -5.5109982 -0.5123991 -1.0875705 -2.1272178 7.3991423 2.3324194 0.797213 -0.41459 5.7270546 3.895856 7.279338 1.6408788 5.790386 -1.1979878 1.6065234 -8.227181 4.531281 -0.38072565 4.4160485 5.2287354	5-hydroxyoctadecanoic acid is a hydroxyoctadecanoic acid that is octadecanoic acid (stearic acid) in which one of the hydrogens at position 5 has been replaced by a hydroxy group. It is a conjugate acid of a 5-hydroxyoctadecanoate.
18179361	2.0841022 4.1873226 1.3039126 -1.3357786 -0.5195399 -3.6429768 -0.75671947 2.3151731 0.582314 1.544626 3.606009 -2.1668959 -1.0187104 1.2538074 -0.09587732 -1.4999236 -0.49544203 -0.3223078 -4.436842 1.4957988 -3.9804723 -3.3805194 -2.788408 -1.6053193 -3.4917717 0.5691522 -0.24784563 2.169756 -1.7795352 -2.3669405 -0.565482 -1.2880629 -1.1734793 1.8234832 3.6355581 2.1882138 0.041559137 2.668825 -1.5070943 0.2695758 -2.3525376 -0.3425376 -1.2416298 -2.4829953 -2.2794054 1.3722054 2.1870902 -0.34780377 -0.7712922 0.16914152 4.656892 -0.4299152 2.372024 1.358255 2.7702053 -1.0940557 0.87666506 -0.53836834 -2.46769 -2.2643528 0.9177701 -3.033054 1.8420907 3.0164855 0.8409726 0.5040171 2.2635524 -0.4645734 1.3711704 -0.47646597 0.16237237 2.2841074 -3.2952454 0.16203701 -1.0221863 0.107245505 -3.1710541 1.4252715 0.8788187 1.4136915 -0.8889938 -1.7182608 -0.8102048 -0.28098017 -0.23609026 -1.2718542 3.3663895 2.1747222 3.7776418 -0.46786886 -1.3163733 -0.3910602 0.7813999 -1.2514415 -1.9414084 2.3419397 3.2662153 -0.024165377 1.3565154 0.8202651 2.9428687 0.92757237 -1.9212708 -1.2429091 -2.1123931 -1.5119973 -0.56760055 -0.42237443 1.3472664 2.001293 -2.6999655 -2.4543812 -1.5784873 0.2670533 2.9749043 1.1281921 -1.4124918 -1.0738598 1.9068264 0.87241197 3.4675946 0.19018112 -5.2763844 0.60782915 1.0868421 -3.3057191 3.677999 3.8951223 -0.18757248 2.123723 2.3885095 0.106503695 -2.8610532 1.5799886 3.1042776 0.09484399 2.4146872 0.103134386 4.346982 0.87440264 -0.31581128 -0.49049744 -1.6540651 1.9509891 3.8818176 -4.0489373 0.5441614 4.23435 -1.8666 0.6733898 1.6721032 0.5480125 -4.4389286 -0.58686924 0.52468616 1.12762 2.2782834 3.839927 2.8566003 -0.90133804 -1.8553741 1.4717118 -2.251525 -2.0708306 1.4796728 -1.859202 3.0345626 0.6615131 -3.1645074 0.8099851 1.7286683 3.790909 1.1818681 -1.4110024 -1.488626 -1.3664799 4.183842 2.3017187 1.900002 -2.4957707 -0.95325077 0.75030565 -2.0074706 -0.63650835 0.5681513 -0.003381908 0.6879535 0.3865027 1.573137 1.3837395 0.77894044 4.3307805 0.49961856 -0.43634126 -1.3232784 -0.19114837 1.7395331 0.33308566 -1.9316113 -0.33951992 -3.0696993 -0.59108263 2.3881662 3.1325881 1.3394083 0.95468634 0.1806998 0.50193703 2.2363 2.2926 0.16148451 -1.2337053 -1.1389449 -0.21827486 -1.6557907 0.2205252 0.08214472 1.6533767 3.9606566 0.29761147 -1.6825303 -0.8855765 -0.81729805 1.7555056 -2.8525715 -2.209007 -0.4400754 0.22335818 -1.2925286 0.27396402 0.06706956 2.7737932 -0.59389913 -0.6180271 1.2917311 -1.6523496 2.8992555 -1.5361202 -0.52264345 -1.1730422 0.6889988 0.8039992 0.9723747 -2.0344243 4.0846734 0.42202425 -1.1662495 0.5346462 0.8802751 0.27614862 1.3596294 0.10300514 0.68606126 0.16555189 0.123613425 0.017404862 0.5418837 -2.4759638 -0.34573823 0.38741967 1.237534 -0.19028202 0.6656777 -0.82987684 2.0943465 -0.25764978 0.47898304 -0.7686835 1.6032155 -1.6977239 0.6012363 0.93061066 1.3979505 -1.9277877 4.1356435 2.891138 1.0232453 -3.645585 0.6251476 0.7235541 1.3216243 -1.7921319 -2.4660904 0.37365913 2.9065232 -1.6605314 0.0599647 -0.82244784 1.0412332 0.17377658 3.176631 0.69063056 2.2400203 -2.7883909 0.6105988 -2.0055087 -2.7010021 1.7256305 1.4870856 2.0755994	2-hydroxypropyl phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-hydroxypropyl dihydrogen phosphate; major species at pH 7.3. It is a conjugate base of a 2-hydroxypropyl dihydrogen phosphate.
3001380	-0.13505022 0.13826512 -0.24272856 0.15507798 -0.8776779 0.25475845 0.40273103 0.16155162 -0.27620512 0.24924499 0.26198977 -0.16056967 0.5463887 -0.3926852 -0.07528279 -0.49127874 0.08814031 -0.23916471 -0.68175995 0.39713258 -0.30637085 0.071244285 -0.3464836 -0.07539637 -0.5547872 -0.2227018 -0.36688387 0.0666392 -0.28833216 -0.63496363 -0.5022472 -0.13932034 0.20190895 0.5639436 0.34426606 -0.103255585 0.002427183 0.16957743 0.9192947 0.25674573 -0.087779656 0.0014550369 -0.10388209 -0.0549521 -0.39875168 0.012530245 0.34067446 -0.3009349 -0.8020351 -0.37511897 0.606336 -0.008998886 -0.025332034 0.30853721 0.36525697 0.39565447 -0.35769972 -0.33966497 -0.11890844 -0.03717198 0.04977014 0.05617994 0.0075760707 0.29568756 -0.59064835 0.73701745 0.2130064 0.0646264 0.21136196 0.1950213 -0.050540525 0.49556047 -0.418853 0.04970462 -0.1871529 -0.15829846 -0.36043122 -0.023100477 0.11577688 0.51111424 -0.38540477 -0.2735276 0.0023555905 0.6260679 -0.07531111 -0.43057895 0.04592083 0.018669158 0.34064034 0.057808876 -0.07964956 -0.18033184 -0.13239095 0.1637465 -0.35910743 -0.048669163 0.6499072 -0.53217036 -0.24674273 -0.0554042 0.35155025 0.099547796 -0.20013872 0.028154409 0.09375212 -0.18852207 0.3281108 -0.11686955 -0.13204768 0.55871344 -0.13201539 0.30470276 -0.0694572 0.12527587 -0.2995149 0.53395903 -0.06561298 -0.2668696 0.20077474 0.030344455 -0.3463178 -0.2238788 -0.42308226 -0.24060723 -0.25438553 -0.26774615 0.41145048 0.40777123 0.20550555 0.076443166 0.38913065 -0.37538862 -0.3425839 0.19575733 0.0099954605 -0.38378417 0.32932642 -0.34016556 0.3007041 -0.062334865 0.16194484 0.36826026 0.28478304 0.24972084 0.7150641 -0.25383452 -0.59558535 0.62956405 -0.012366146 -0.21954885 0.16363464 -0.05841899 -0.11650637 -0.016568117 0.022091947 0.3259019 0.16236687 0.1874577 -0.006181296 -0.006585717 -0.040183693 0.046454143 -0.14552566 0.42509013 0.15422891 -0.6515457 0.76357526 0.42133778 -0.56071055 0.073287845 -0.03135806 -0.03160046 0.20178925 -0.10827927 0.2866156 -0.057229638 0.6014497 -0.035054572 -0.0146871805 -0.46975935 -0.08732171 0.03786117 -0.19323787 0.01648496 -0.062933765 0.47480828 -0.6675383 0.112108976 0.30454585 -0.010896954 0.70086783 0.44886136 0.28597748 -0.19736339 0.20879008 0.2407307 0.63626575 0.08386124 0.3827387 -0.0366846 -0.40961897 -0.2750974 0.44063702 0.6100814 0.09010899 -0.08102901 -0.010285251 -0.11276801 0.21787795 0.4677842 -0.2601231 0.44416422 0.30393112 -0.101842485 0.63206345 0.024142183 -0.46906805 0.40646997 0.4474311 0.55818224 0.26284704 -0.5701347 0.084477216 0.23447804 -0.7976863 0.011409663 -0.06935181 -0.31641155 -0.15262364 0.2701208 0.11576579 0.67712176 0.10230009 0.24562317 0.17847192 0.24667475 -0.31906438 0.29369324 -0.15134718 -0.016325437 0.24929938 -0.6430522 -0.33201295 0.012081541 -0.42707896 -0.47056967 0.36753383 -0.073114574 -0.8321609 -0.080103084 0.011685193 -0.07275467 0.69206 0.5130919 0.2300806 0.40995514 -0.15192844 -0.41976905 0.10375538 -0.13231793 -0.036905892 0.08213284 -0.2604966 -0.07166323 0.13955988 -0.57401025 -0.03953164 0.078540266 0.47550446 -0.14150141 -0.21939641 0.23909838 0.12956107 0.22512113 0.23447032 -0.35259214 0.2852133 0.55722016 0.15599336 -0.06066373 -0.12774469 -0.44647276 -0.5737002 0.11396194 0.78980637 -0.31944776 -0.29835767 0.32297245 0.08097589 0.4726367 0.65529263 -0.3595335 0.35685074 -0.30933815 0.506913 0.11841664 -0.041038632 0.24814913 0.06079191 -0.17487991	Oxidonitrate(1-) is an inorganic anion resulting from the addition of an electron to nitric oxide. It is a nitrogen oxide and a monovalent inorganic anion.
594460	-0.020301025 4.450435 1.1145176 -7.3732734 5.1400633 -6.993948 -4.6844463 7.6971684 -6.923903 3.6361427 6.1620584 -10.009438 3.8840787 0.5085999 1.958685 -4.8134413 0.62038463 6.4439096 -12.284675 2.102099 -7.8241324 -6.512171 0.43612516 -16.623987 -0.8046483 7.8725905 1.6029072 10.292161 -8.031075 -6.2886086 -1.2138675 -5.7122865 1.7685214 6.554209 4.7960553 7.36777 -3.530048 15.397348 -2.9064934 8.06836 -3.121384 -8.510382 0.56510067 -4.0058384 -9.388034 -1.6097411 1.5702064 1.9994845 -0.53229135 8.647646 8.123164 4.325489 7.0104976 6.7651258 2.7347674 -8.028846 -0.20596059 -4.633421 -0.7532655 -3.375105 -4.4680095 -8.545257 1.337869 10.17325 5.309496 0.63350916 -2.7729473 -1.0352014 1.7197592 -0.4227494 -0.12857604 -0.36549088 -4.251205 5.4435625 -2.7596262 -1.1915636 -3.143546 7.053439 4.4783554 5.6952434 -4.7837906 -3.3784628 0.0846847 6.529492 1.0196763 0.07159696 4.22929 1.2778226 13.357775 -6.2303386 1.7499875 5.6809206 4.1360826 0.19295764 1.7682668 -1.0373818 1.0533888 -0.19503683 -0.24370861 6.971348 2.949524 2.9804072 -7.992349 -1.771311 -4.1331654 4.7586083 3.566287 -2.231833 3.6111536 9.495064 -5.3410897 2.1478505 -9.204833 -1.4681689 5.6314325 -4.5324254 3.0192316 3.180835 5.1386404 13.4279 11.736903 2.5151303 -10.156475 -1.2161577 7.8302035 -15.88725 7.776211 11.348025 2.5587733 8.365003 14.833958 -7.1155887 -7.5074425 4.3376813 10.643232 -0.40937915 2.495196 -1.2205039 14.206703 4.3579226 -8.375686 0.84647965 0.68173563 7.839158 14.692067 -16.77409 -5.002421 9.480687 -12.078278 3.9094539 7.8380437 -1.2211298 -12.320679 3.5481973 -7.2380266 3.001679 9.331618 8.789673 13.501016 -5.8706326 -9.429136 2.3828673 -6.66415 -10.177819 11.147301 -2.2527013 8.242392 10.235873 -5.4035516 4.190015 1.0274812 7.409298 1.7641379 -0.3847335 -0.01533033 -2.8394427 12.931576 4.7164345 -14.191134 -12.662588 7.8772206 -0.16260958 -6.4562087 0.50630724 10.850777 3.1098323 -5.647645 2.5300047 3.275933 8.823098 7.887076 10.741083 -3.8608334 -0.80126095 -5.3007517 1.3903953 2.9073281 5.8010125 3.5865412 -0.91260093 -5.4390793 -8.322479 5.57077 3.8731437 -0.98361397 -7.2644186 1.3241218 0.47034508 3.5525675 3.086984 -4.8191576 4.27639 6.2210836 -9.179312 4.4562807 -0.49847287 -9.557392 0.11369055 5.7290926 -5.3524575 -1.8601608 2.3933678 -8.167807 2.3169758 -20.283146 2.3694463 -1.6032321 -1.2537612 -4.585717 3.5881417 -0.60539114 4.8878155 -4.8503013 -6.143553 -1.1256402 1.0697106 9.687521 1.3446147 -1.1464465 1.9139516 1.6188389 -5.692996 1.0327399 -2.6657624 3.5209274 0.93724906 4.8619537 -2.3863652 -4.7669034 9.114081 7.5966806 2.0734324 -0.22873154 1.7631395 -3.6711862 -3.2302248 8.080652 -10.815073 -5.2411027 -8.319242 1.3539504 -7.882815 -4.96323 -1.9149016 0.58742267 -0.59183025 1.2311897 -4.8429747 8.039394 -1.3479646 -3.921913 -3.8935485 2.2127593 8.705677 5.9990377 5.815161 -1.5951754 -1.3293865 6.08459 -5.4616046 -7.7762604 -5.73462 -6.1185365 0.70432174 10.455218 0.23705603 4.0927706 0.09370054 9.399399 3.3438854 9.950162 3.082 8.351355 -0.33250198 4.0467725 -8.031668 7.25719 -0.80766785 5.7571583 6.7277045	N-stearoylserotonin is an N-acylserotonin obtained by formal condensation of the carboxy group of stearic acid with the primary amino group of serotonin. It has been found in the jejunum and ileum of pigs and mice. It derives from an octadecanoic acid.
6924655	-1.4625096 3.2536633 -1.3425163 -1.1105273 -0.9745167 -5.118555 -3.4125705 2.4368966 -0.66978294 0.30168763 2.6040177 -3.1310096 0.5624517 5.375392 1.8704358 -2.3757846 1.9618698 0.63037854 -5.3042502 3.4619536 -3.9390986 -2.020607 -0.10557011 -4.0732303 0.31081802 -1.5061147 -0.39723745 3.4890814 -1.8391844 -3.084166 -2.7135792 -2.5071704 2.8250256 2.5832021 0.8098867 3.774664 1.4466197 1.9867833 0.48824787 1.8191398 -0.80896944 1.9586507 0.6884312 -2.8221238 -0.56708634 -0.35153115 4.704595 -1.7444922 -0.60494435 1.0215831 5.545207 -0.5294369 1.6886579 3.627198 -1.0547624 -1.5711629 -1.770869 -4.6308775 -3.7722864 0.6815642 -0.89728177 0.9945314 -1.4166698 0.25876296 -2.0920918 2.3537903 -0.8821283 2.0219016 -0.6403985 1.1655558 1.3669764 1.9565425 -1.8497226 -1.5987958 -2.441935 -1.6220442 -3.3437524 3.2204964 3.3266213 5.3647285 0.852922 -4.0688367 1.0482601 0.4520545 -1.4468526 -0.8577113 0.2512139 0.1242075 2.279128 -1.1107179 -1.6626562 -2.56831 -0.7049855 1.5092484 -0.16616613 1.1267015 -0.03987155 -0.5326158 -4.767481 -0.57557476 -1.9800336 -2.9858453 -3.9216561 -2.0117073 2.312179 -0.7337519 1.2063347 -3.669571 0.030345246 0.74254906 -0.84134525 -3.3089259 -3.081106 -0.9721038 5.4312205 -2.3399696 3.442921 -0.4127388 1.9900848 3.8138974 2.1030476 -1.7948734 -5.0262823 -2.4126122 5.153171 -3.5622492 3.8773994 3.3149655 0.7922631 0.82699245 4.294711 0.4188438 -5.9653807 1.5258021 5.882948 2.9438398 -0.71524334 -3.6043649 1.9257326 5.0736537 -1.3389575 -2.0128162 -0.6404932 4.1399074 7.025368 -2.2467134 0.07163776 1.0343846 -2.3130624 0.7368829 4.8730774 -1.4358121 -9.7094 -0.3070435 -0.5291392 -0.6921343 3.4969587 -1.1950084 0.15717222 -5.2356896 -1.5589739 0.8459886 -2.7563066 -2.3769634 3.8251855 -4.7661424 5.936151 2.1495852 -2.879454 -1.6592062 -1.3008862 -1.0492945 4.2904143 -1.0434947 2.623806 -1.9934537 2.5273387 0.8213896 -0.90058523 0.36984855 5.6324196 -0.9999802 -3.230979 -0.42023695 2.15106 -2.7219448 -5.5413113 3.0812116 -0.39780772 -0.09731333 6.386856 -0.3865394 -0.12469904 -0.9823073 -4.9836907 -0.23358308 3.5360456 -0.81102675 -2.0183008 -1.8904606 -0.923698 -6.206994 1.2639372 2.7191634 -0.3668738 1.7367686 2.0895877 -1.4027861 4.600885 2.5296638 -0.8208342 4.5734415 0.9369143 1.6150005 5.0806975 0.5121694 -2.3635 1.2500095 -1.1492381 -1.2925634 0.9474095 -5.3889565 -4.365846 -2.1623044 -5.4109254 -0.614347 4.322062 -2.3800974 0.24906039 -3.4133763 0.7568015 5.213594 1.1959375 -1.1549755 -1.5533378 -0.70148736 0.056121305 -0.6955632 1.3054655 -0.036254928 1.958977 -4.5917616 -3.3275373 -0.5047665 0.13015965 -2.968613 3.2959507 1.84797 -2.5199285 1.444387 3.3780596 3.3410904 1.7749273 -0.5747999 -3.2846215 0.59720147 3.0316823 -3.7653809 1.8542936 -4.235533 0.2617187 -2.1225069 -4.537807 2.1945918 -5.7803926 0.14397222 -2.077419 0.6808235 1.2242917 1.8777966 2.5147321 -0.51278234 1.9281058 7.164613 5.5454183 -2.3072512 3.864524 2.5917046 -0.77411836 -1.9313262 -4.713048 -4.61159 -3.3020172 3.2853653 2.440027 -2.2366908 2.4089239 -0.30310637 3.1896527 -0.8577315 2.3577619 1.0597537 4.799299 -2.5504582 1.4640576 -1.8646516 0.21715948 -0.29780093 1.3941048 2.815072	Kynurenate is a quinolinemonocarboxylate that is the conjugate base of kynurenic acid It has a role as a human metabolite. It is a conjugate base of a kynurenic acid.
86290200	3.160138 5.266159 2.1491046 -11.476504 3.18039 -7.5337167 -3.6820123 9.447285 -8.867967 4.4960403 7.588507 -14.426006 1.8558989 -5.8105865 -3.623739 -7.255542 -2.4092717 8.385025 -12.823584 -1.2464415 -8.547375 -5.209611 1.3939725 -20.592354 -2.7694762 11.709275 0.6708719 12.582327 -9.683415 -8.803029 1.1078331 -7.663227 -1.017999 9.7070675 9.427247 9.139018 -8.37193 21.643236 -2.883552 12.755712 -4.8968315 -13.689194 -0.6468082 -4.1927557 -16.993048 -0.7439672 -4.712205 5.581082 -1.1473925 10.665212 10.4819 5.9074316 8.1745615 9.362482 7.3734035 -11.141299 3.162998 -3.2456677 0.9784811 -4.32636 -3.5036817 -17.473133 2.3060265 19.737764 9.12682 1.6488013 -1.313285 -2.170506 5.9550977 -2.625814 -0.3248559 -2.1640847 -7.5635066 9.923929 -3.7204568 -0.09020893 -1.2988336 8.862867 1.934158 2.3336928 -10.887912 -3.52471 0.30400154 10.797269 3.9674363 -0.89491415 5.362079 5.4741845 18.11092 -9.0881 4.390733 10.827342 8.616022 -1.2883751 1.5198102 -1.8671023 2.5828335 -1.346304 8.401672 11.225447 8.183064 7.4911413 -8.149504 -1.6977677 -14.536941 8.857912 2.383201 2.072298 4.6504974 15.163524 -7.068908 9.068787 -12.546053 -2.5086231 1.1199958 -1.23184 -1.2937126 6.40342 9.271643 14.4273 17.244051 6.226592 -10.819134 -1.6561427 4.991626 -21.452682 11.21997 16.758415 2.3697004 8.73399 18.399717 -10.686575 -6.690658 6.868247 10.49635 -4.0424337 6.964059 5.6845646 21.677158 -1.2559054 -11.19875 1.8742094 0.3404701 7.973091 16.72291 -23.463505 -8.330846 16.046453 -12.04333 3.2393403 4.736034 -0.40198165 -10.860215 4.7117896 -8.242685 5.4076114 10.257515 16.321991 22.821394 -0.7259704 -16.289604 3.2021554 -8.973259 -12.015679 10.793559 0.93456733 10.101339 14.623531 -7.9852433 11.434897 6.781608 13.599957 -2.9034114 2.533729 -4.1765437 -1.7564744 21.527199 8.44148 -20.220098 -21.463324 3.424131 1.4046798 -7.8455887 3.2294803 11.818191 7.9456186 -4.5759583 1.6114165 8.7268305 14.653589 4.3742833 20.57786 -4.5761623 -1.2236177 -1.9265919 1.5742638 2.359239 11.459155 8.269247 2.297028 -12.064259 -1.3863844 5.3634095 6.594081 2.4078104 -12.402063 2.2809365 1.0700121 0.64524895 2.5589437 -7.2033143 -1.0944026 8.144261 -14.928029 1.389285 -1.8917152 -12.319041 -3.6489837 14.457629 -5.461302 -5.8975086 9.761911 -9.380028 8.204411 -28.919464 4.0494084 -7.982441 1.7673769 -11.351381 11.6039715 0.6433055 3.1191497 -10.065804 -8.615507 2.033797 1.9901158 18.775219 0.84139556 -6.8847723 2.4870336 -1.727684 -4.5349355 4.803851 -3.1713302 4.8191075 3.7310834 4.8259964 -4.2600403 -7.4261365 10.53881 10.118736 -2.2180963 -3.3366158 2.9243948 2.1222034 -4.083362 10.362994 -11.143128 -10.53671 -6.936026 2.744916 -9.591018 -0.5303837 -6.5404305 9.301532 0.3417606 0.744347 -10.873525 11.949685 -5.349574 -8.645956 -6.589683 3.8457978 5.094906 1.4469215 16.62877 -7.2552814 -6.995775 10.379199 -7.2161965 -9.346272 -1.6306462 -3.7676058 -4.3382654 12.906802 6.5740027 2.670148 -2.766112 9.799619 7.6136084 14.0274315 4.0696764 9.568223 -0.7564026 4.955782 -13.561958 9.567396 -1.1502458 7.1759334 9.285172	11-PAHSA is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 11-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of an 11-PAHSA(1-).
91870182	5.330474 8.355686 3.339046 -12.145674 3.1715693 -8.121852 -5.4798026 10.707108 -8.73972 5.6087494 9.4120865 -13.275984 2.1775568 -7.560423 -4.1884565 -7.109503 -2.5111709 10.208094 -15.342139 -2.1486986 -9.231093 -5.3858194 1.5326624 -21.87555 -4.1832747 12.046542 0.7042108 13.324531 -10.798108 -9.278584 2.1413808 -9.129348 -2.8449671 9.680172 10.474684 9.340872 -8.954725 24.369001 -3.7112916 12.666007 -4.985909 -13.788709 -1.4455531 -5.120947 -16.70747 -1.1394393 -5.2835455 7.0242496 -1.1896 11.959354 12.612903 7.093883 9.464988 9.699226 8.412323 -12.242715 3.8951342 -2.7501354 0.6307895 -4.6732135 -3.786182 -19.3381 2.0876248 21.719776 10.830699 0.95102495 -0.6826997 -3.3893514 7.207378 -1.6205804 -1.00841 -3.303015 -8.41581 11.058489 -4.3018785 0.48362786 -2.6301446 10.520911 2.4152775 3.4369962 -12.113407 -3.335794 0.91870594 11.83207 4.3362417 -0.7827476 6.894904 7.4593062 21.741238 -10.885029 4.846834 11.477383 9.11951 -1.5590723 1.7764642 -1.6906042 4.062265 -1.419061 10.618881 12.979657 9.529952 7.5591044 -8.339153 -1.5052843 -16.470541 8.576534 3.1610258 1.9245938 4.9806504 15.946983 -6.7383194 9.241243 -14.2532215 -2.422486 2.165733 -0.46279782 -2.9791398 6.918087 10.467069 14.998326 19.421019 6.2560782 -12.572246 -2.2823203 6.5290017 -24.631462 11.948569 18.131598 3.876967 11.272037 19.956959 -11.98172 -6.72977 8.191742 12.57111 -3.4021482 7.176356 6.5214915 22.892206 -0.65441614 -12.643612 1.6486484 -1.0821023 7.9828773 19.733688 -26.802298 -8.435657 18.558847 -13.8427305 3.3781743 6.345548 0.69369614 -11.27393 4.848428 -9.837187 7.0571685 11.67644 19.18229 26.295082 -1.5379376 -18.59629 3.4142582 -10.487344 -13.355772 13.524483 2.0027487 11.811949 16.351162 -9.332457 13.50789 8.617293 15.738086 -2.953021 1.7767123 -4.785974 -1.1653535 24.099579 9.558846 -22.061274 -23.054428 2.6257994 2.3192654 -9.109526 3.0488656 12.577672 8.181969 -3.590146 2.5141091 8.985903 15.782797 3.440894 22.438854 -4.961231 -0.2477221 -0.8749757 0.9177997 2.2132277 13.282877 8.560692 3.261005 -13.225435 -2.2562318 5.570725 7.1479607 2.8500714 -13.595782 1.6138322 1.4154681 -0.42575783 2.5777194 -7.713354 -2.1774209 10.113486 -16.177076 0.13232541 -1.0389268 -12.81566 -4.03075 16.483852 -5.8929386 -5.841545 10.848584 -9.799802 9.040373 -32.70436 4.116698 -8.420772 1.967003 -12.020387 12.547737 1.02844 4.1467752 -9.907823 -10.091999 1.8310896 1.9876323 21.149698 0.76911086 -8.207071 1.5062163 -1.1145605 -4.984784 6.7483873 -4.741209 6.597735 5.5388455 4.908117 -4.0258584 -6.334779 13.07997 10.413759 -1.8229048 -2.7467065 2.036615 2.1736453 -5.6340156 10.428156 -13.731977 -11.492456 -7.0816746 3.6970599 -10.518164 -0.33718628 -8.984936 10.624604 -0.85346895 -0.4474031 -12.194375 13.103689 -6.2140427 -8.825735 -6.929313 3.0058665 4.767902 2.404266 20.11351 -8.35276 -9.160011 13.288715 -6.5221243 -9.22219 -2.454647 -5.4999084 -4.338876 15.777898 7.429221 3.858787 -2.5424533 11.204377 9.561658 15.550658 4.7387877 12.372666 -0.42345873 7.2410984 -13.638193 9.856053 -1.7244153 7.8287315 10.084456	1-palmitoyl-3-stearoyl-sn-glycerol is a 1,3-diglyceride in which the 1- and 3-acyl groups are specified as palmitoyl and stearoyl respectively (the R-enantiomer). It derives from a hexadecanoic acid and an octadecanoic acid.
46906099	-5.600224 21.289284 2.41458 -39.529922 -3.7160265 -39.42273 -8.292201 15.604025 -20.910975 6.961557 20.68964 -30.322987 3.059265 -11.137476 -6.5344396 -22.73788 3.2220097 -6.1190133 -34.251877 20.474228 -38.884663 -24.4919 -8.259878 -36.288605 -16.708593 9.307154 26.064514 20.784815 -16.34259 -32.20609 -3.1255126 -17.784077 3.34162 34.322697 9.942397 26.281134 4.056151 22.736649 -0.7156695 42.14956 -15.108028 -1.1330339 -5.755928 -8.396856 -47.141705 -5.8632946 7.2273192 9.172693 -13.156652 29.305767 30.85384 17.46063 7.9521246 23.042152 21.70558 -2.282109 21.125471 2.4420512 -5.1719446 -11.171837 3.2310941 -18.184336 29.352345 17.789057 -22.457937 19.25528 24.198494 11.073614 5.611801 4.8802958 0.6225985 29.70191 -33.298847 2.6087735 -18.442951 -4.8261876 -22.302696 -2.2386127 11.237652 27.997145 -29.373238 -24.09778 -14.255356 24.44519 23.692217 -19.207624 1.2044096 20.150623 31.686855 0.92475986 -7.835515 -3.5672138 -1.6655207 23.683714 -1.4580963 8.604958 7.564697 -3.0224848 -23.608961 10.725302 10.33897 6.606258 -19.51592 -21.486326 -2.4057226 -10.208783 -17.610552 -1.013828 -2.0038884 32.00122 -30.234182 -22.152025 -30.777834 4.567807 6.1288085 -13.09439 7.713257 26.995998 6.499054 28.654016 17.786 -6.189655 -22.044088 -6.648545 23.222336 -36.85373 46.388733 48.09607 -3.374619 16.365957 48.098618 1.8783519 -36.07688 32.234493 30.376543 -6.8974085 -14.3224325 -9.283477 55.648407 0.9715821 -8.49584 -13.012662 9.269521 33.673267 43.726162 -56.25345 -8.67153 21.149858 -31.834791 1.2272694 13.348046 -12.499639 -28.750565 18.122507 -5.7213035 -5.9664435 32.346363 19.392242 35.72196 -21.671667 -44.20419 0.4457328 -17.644001 -29.281454 11.829573 -29.078485 52.93369 17.727737 -27.312544 1.6381009 -11.504114 24.187979 16.51685 8.677719 1.6493807 -22.105814 55.906445 43.49145 -49.55815 -51.90998 36.322563 -7.613599 -23.681164 21.195694 31.045223 15.842572 -21.226435 11.445719 16.337605 28.950193 40.175697 29.88211 8.305991 -26.08984 -11.7792845 -0.5641066 21.475414 15.951887 6.2734303 -4.862684 -20.505318 -18.664867 10.695311 27.39235 -9.318948 -11.518296 22.220207 14.43958 25.40699 21.816275 6.299511 7.88821 7.31798 -6.274115 19.54482 17.048517 -38.8203 -0.14856094 15.494382 0.6938953 6.4201903 11.819018 -28.586235 10.341327 -44.468437 6.307628 -4.1021547 17.172915 -27.006632 18.569546 4.755689 17.543993 -33.996452 -19.28858 13.032508 14.040764 18.698347 1.1606648 -6.521402 4.5919337 16.155338 5.094935 -4.593786 -3.0421407 11.788944 -18.942741 2.5877995 -3.8043118 -27.704401 12.578577 36.733173 19.509872 1.9863217 14.065027 -21.28404 -0.2556296 38.141094 -12.963299 8.952329 -11.696359 6.6534348 -28.321318 -12.747862 3.5966392 -0.21612227 3.6847386 11.785865 16.122025 29.712618 -17.430864 -5.400693 -0.7378488 18.38987 25.438786 40.098534 -10.250477 -5.9636793 6.92554 -11.921484 -6.276651 -31.852406 5.4090323 -5.014705 17.872072 32.22925 1.1648661 3.7115746 1.5081689 19.447231 -7.9323 49.567616 -4.5255322 29.004269 -19.293638 -6.7590446 -36.66332 5.41983 5.1211867 24.307983 17.972687	Ac-Asp-N(6)-{3-[2-(trifluoromethyl)phenyl]propanoyl}-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {3-[2-(trifluoromethyl)phenyl]propanoyl} group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.
52924039	6.569362 12.10383 3.2605295 -7.5814123 3.280693 -8.900755 -6.470615 4.7896085 -9.569859 9.118751 17.362753 -9.3197155 4.9492984 4.1570997 1.9066331 -6.3410497 2.8436027 7.9413986 -19.786867 3.4102619 -4.158086 -6.3915763 -1.0652504 -12.494704 -10.239449 8.608346 0.63051206 16.896479 -8.151234 -11.108611 -0.34407517 -8.468269 -5.93764 6.663189 17.584593 11.132487 -1.6291592 18.816236 -1.5140312 7.1858716 -1.0335681 -10.909658 -5.0159745 -5.0748 -14.622596 4.6402426 2.5545664 1.569998 -2.4816835 4.27684 14.319764 4.755767 12.082699 5.5703745 8.391672 -10.415791 -0.36263976 0.27953497 -2.4184937 -8.2482815 1.0472149 -15.286388 2.7355669 17.727865 4.8743677 2.7581663 3.4996934 -3.4313602 8.551463 -10.554917 3.232648 -0.31641036 -8.507621 5.9761014 -1.163099 6.0547733 -8.835895 11.311983 5.701257 6.386585 -6.806474 0.2079112 2.275645 11.932385 1.649816 -1.5786253 4.537013 4.1546617 18.49822 -9.737531 0.06573269 5.0326557 11.9839735 -4.685024 -4.8292055 1.1328859 4.78596 0.0783583 6.7025757 7.8195286 8.202419 4.552497 -6.4611564 -1.8730884 -14.5955925 5.7546115 0.17344505 -2.6119745 7.8549576 14.566984 -9.60237 0.80190164 -17.411406 -4.967874 4.247923 7.392629 -9.264046 8.29731 9.308689 11.686678 20.935062 0.9029565 -3.6328413 1.3332889 10.828055 -31.168507 16.656998 21.677643 -3.9347496 16.804514 14.967644 -10.921978 -8.047915 5.7299957 12.889824 -2.514472 6.502035 1.5806079 19.973886 5.5545316 -6.8341546 1.0919471 2.0451837 6.3943567 17.755253 -22.700027 -2.732895 18.08989 -13.591362 -0.008304164 3.3600957 -0.756583 -17.607445 2.667919 -5.546493 6.2030573 3.352307 16.237011 23.486795 -4.4788547 -15.099171 9.350789 -7.0536866 -9.303645 15.452062 -0.67191434 6.507734 15.45099 -7.389782 10.540104 7.4753003 15.376112 0.6323682 3.968843 -1.6112013 1.4124923 23.487337 5.9117904 -10.549742 -12.06246 0.66489947 4.620984 -8.233323 -4.3355203 11.11889 4.4565396 -6.157958 0.8157614 5.4053864 9.602204 5.887129 19.832909 0.01209072 -3.0622709 2.5036883 4.578578 6.1014013 7.675905 5.515995 3.7887905 -6.1370473 -0.142102 4.257627 1.8948653 7.6424417 -5.1797023 0.48885214 -4.8257904 4.609306 1.0089514 -6.408434 0.7097112 6.7383256 -12.12941 -0.21832824 -1.6019827 -0.8401198 -3.6126056 14.210532 -5.642087 -5.696893 12.043378 -8.420167 4.788043 -24.250648 1.8182614 -11.186837 -1.5660175 -4.5424027 7.2800455 7.9777327 5.953292 -3.273969 -9.694924 5.5025034 0.10333409 17.05376 -3.9063482 -11.992298 -6.49605 -1.8897101 -0.7683617 4.9107356 -6.227332 4.9118233 5.665416 -2.3154821 0.4288011 -3.3791647 15.07418 9.032773 4.6825757 1.3007857 1.7936103 4.2130156 -5.5319805 11.027395 -8.106965 -10.93987 -7.6011715 7.6983843 -7.530374 -3.4677982 -8.667238 10.305194 1.291262 6.468733 -7.3031445 11.780018 -5.126938 -7.1997824 -1.6080397 3.1704762 1.745681 3.7739272 19.512 -2.270507 -4.533942 10.987123 -6.0814734 -5.3814554 2.544905 -7.820478 1.5371047 12.338274 7.7969546 4.662741 -6.6040964 8.655875 7.6315293 10.503603 4.2889585 9.718367 -4.384793 9.349902 -6.5530705 -0.71677047 5.19065 3.8069155 6.0847282	1-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 22:4 in which the acyl group is specified as (7Z,10Z,13Z,16Z)-docosatetraenoyl and is located at position 1. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
50516	-5.0548525 9.209354 -1.9189098 -5.398932 1.6848799 -10.853868 -14.267478 -0.72235054 -7.353021 1.3989983 11.390843 -8.302511 0.71675295 9.227489 0.5990232 -0.1880903 4.361906 -1.6606165 -17.464949 9.304809 -12.942107 -1.1849334 3.3851311 -11.535619 -4.7449102 -2.191369 -0.35635257 11.5355625 0.029206261 -6.3017745 -1.6572701 -1.6108222 4.2797904 8.412175 0.443839 6.4186263 7.870334 3.4517965 -0.9242262 -0.28342554 -6.632402 0.8639201 0.036795557 -8.23735 -7.7051077 -8.27377 11.455911 -6.44421 -0.20377123 4.2202477 13.725226 6.218297 6.1929007 1.1547239 -2.663663 1.1233925 -0.3312812 -6.538938 -8.327092 -2.8263276 -1.3714225 -0.9714681 1.6330264 5.6037607 -0.7988621 5.7140274 3.7500396 1.0550685 0.77325195 4.714337 -2.0537565 10.849164 -4.781239 2.011297 -8.55419 -1.6380419 -5.4677215 7.8841143 10.460393 10.318245 5.4982452 -3.1563368 -0.81998026 2.321152 -0.25553888 -7.691637 3.018239 -0.55966336 16.68752 0.7268325 -6.633793 -16.858696 -0.30881986 4.030157 1.4364858 3.7554324 2.7793963 0.013132028 -10.954092 4.2066646 2.865617 -2.385944 -3.9770138 -3.487564 -0.52426386 3.6096876 -0.99299616 -2.5287635 -0.17283463 6.616657 -5.6452475 -10.316169 -6.090409 -3.8825424 4.249791 -5.8719406 0.40325677 5.7907667 0.4879954 5.1862826 5.3724494 -6.973009 -8.214037 -3.6692126 9.833485 -11.414465 13.371272 11.882974 0.54989296 1.8019935 9.6355505 -3.5289006 -15.022709 7.2016287 9.268675 6.3129034 -6.08746 -8.758856 2.1583452 2.8371549 -3.525582 1.186838 3.5914793 6.8862925 16.755365 -17.150728 -4.424393 5.061194 -10.043 2.059593 9.7021885 -10.548941 -13.494041 7.3526263 0.21977146 -1.2814499 5.1846943 2.9415848 0.548478 -9.25165 0.32888037 -2.260703 -5.0789638 -4.0745306 2.2991374 -5.8515377 19.18437 5.506569 -5.181492 -6.5961566 -5.033502 0.13812448 12.370327 -1.7555375 8.777738 -12.123008 11.291995 -1.291686 -12.905405 -3.411783 13.235118 2.397459 -5.2629128 -2.1753473 9.735155 3.1437402 -13.602647 5.5632315 1.8560684 3.9444995 16.385763 0.863953 -0.8549986 -9.945662 -5.5119433 -6.687437 6.3789945 -0.14225996 -1.2452396 1.4189359 3.3741095 -8.4511595 4.755516 3.7871947 0.80555993 1.2215177 -2.305071 -3.1267767 10.247485 3.401463 -4.6972833 9.06032 1.7258978 5.6726236 8.435739 6.7385874 -7.791679 8.182441 -2.3772707 -3.00341 7.6103296 -12.603104 -11.502514 -8.332403 -12.439708 1.6279577 6.9206963 -3.2675755 1.2578914 0.38145372 6.303361 21.181246 1.5207913 -4.968106 -1.4894085 2.8367407 -3.0616221 3.1372502 -0.3338731 0.33435956 1.2509967 -4.889231 -1.0522918 3.5788152 -1.2581046 -2.9154956 5.875087 0.13095796 -12.587719 3.295167 1.4352652 12.019496 12.038118 -1.7808206 -11.207142 0.7438769 6.234348 -8.091125 3.8171206 -5.3908515 -3.4816618 -0.35368082 -6.722175 2.7927103 -7.4285593 -3.6631222 -0.92258453 3.2456884 3.452151 3.2109184 5.9123187 -6.2358065 3.2862902 12.73907 23.37899 -8.363296 5.3389363 8.306964 -0.80440605 -2.7675786 -15.216619 -10.551009 -14.040578 12.239686 7.537149 1.1312436 3.0564983 -7.2493176 3.7941442 -0.6532603 7.480666 6.693285 11.508322 -8.902126 4.197182 -11.584138 -1.3037065 7.508528 1.9787685 6.4150696	Fluvalinate is an organochlorine insecticide, an organochlorine acaricide, an organofluorine insecticide, an organofluorine acaricide, a member of monochlorobenzenes, a nitrile, a member of (trifluoromethyl)benzenes and an aromatic ether. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It derives from a valine.
11258152	-0.8398026 2.9290893 -0.18375215 -5.285824 -2.848132 -9.297616 -5.61603 1.5146021 -3.2184992 3.6325371 12.771856 -9.185329 5.252983 12.930222 7.297615 -1.0865774 8.48196 0.60321033 -15.674416 6.866412 -4.786144 -6.9995546 2.5210474 -10.712981 -2.6448832 -2.1863859 3.2663975 14.929084 -5.0285997 -2.900015 0.35633868 -2.1372573 4.0824776 7.0376954 3.578221 6.7467656 4.55797 2.5467737 0.09505487 0.48222685 -1.1943818 1.7736863 -1.1887461 -9.54588 1.0648327 -3.5481138 8.752241 -5.4760356 1.2064216 6.9907784 8.132405 0.9420848 3.1329517 4.0961676 0.028475583 3.8927605 -5.469697 -3.0860405 -2.7526515 -3.228304 -2.183618 -4.2738576 -0.2697816 6.302048 -0.24725783 -2.1413555 3.0105796 0.78735006 0.9724381 3.0807917 3.0181653 1.4601009 -4.9733653 3.2621737 -3.1994412 -3.205752 -10.112947 10.138629 9.251301 9.181441 -0.903364 -4.3658404 0.12369332 1.1611336 1.7234321 -3.5140893 -1.5936038 -2.6648402 11.994552 -3.1524014 -2.4682453 -6.5173054 2.801047 1.7568669 2.2541454 3.4409525 3.3502767 2.162571 -5.6237683 0.6166261 3.414071 -6.1947403 -6.864161 -4.0661287 2.3209772 2.611491 -2.135808 -4.023238 3.809748 1.4137836 -5.084728 -5.439439 -8.294737 -4.0739617 5.1352415 -3.2283523 1.1891485 1.8653696 2.1453962 7.1570883 4.437013 -0.55297035 -2.6325026 -2.2639787 7.5413675 -10.225174 6.687796 7.7816086 -4.7979302 5.114006 4.7366066 -0.7072294 -11.688089 0.955481 8.83201 4.09195 -2.9565697 -2.2888827 7.748465 6.987383 -5.6528788 -1.3492146 -2.4094114 5.192833 12.138736 -15.080635 -3.155965 2.197331 -7.419004 2.2219212 6.5944343 -4.4452252 -16.416435 5.6310782 -2.639517 3.4671135 3.9275703 3.450099 3.5992563 -8.416884 -5.5614014 1.8185459 -0.89157104 -5.7556386 7.9406643 -1.9937582 13.246528 9.007056 -4.4478183 -4.838049 1.1196189 7.440313 5.3679304 -0.7305118 1.0148287 -2.751633 9.16627 3.8883483 -6.7879963 0.32600164 7.918934 -4.162162 -9.662736 -2.4612393 4.7344203 -2.7216327 -8.243934 2.9714766 -0.6820967 2.894278 5.3394156 1.3652172 2.6336389 -2.6011953 -1.9378656 2.64504 5.4796596 -4.9708567 0.9233005 -0.5190714 1.5924253 -6.492993 3.6433506 3.0615342 -1.5537261 -1.2137738 -0.9431176 -2.8968413 7.9865 1.685604 0.2676918 6.3334675 1.4854023 -0.82843244 3.9576313 2.1351302 -2.787836 4.3163314 2.3933368 -2.0109062 3.2633343 -5.464601 -7.270783 0.85716724 -9.626944 -0.39411777 5.325589 -0.41317046 1.0686394 -2.3200688 5.93613 11.983939 0.97334486 -4.348852 -2.0837731 -0.708644 -2.698006 -0.46413022 -1.7379119 -4.5908184 0.5407174 -1.794527 -0.73097813 -2.4309883 3.2446678 0.92027694 0.40293995 -0.6872926 -3.5782385 3.3284163 1.0081426 8.95771 4.1864266 1.9109372 -5.6031604 -2.6215742 3.2449594 -5.877949 0.7943203 -4.1009407 -0.57270396 -5.8127847 -6.67441 1.500948 -6.4694757 1.4660932 2.2211294 2.029419 2.4620776 2.7003083 3.078858 -4.5212007 0.66261137 9.427171 8.67227 -3.705532 2.2328856 7.5248833 2.6378045 -0.41995868 -12.36155 -3.5060503 -9.597915 7.5229917 7.260349 -3.8693216 4.0783563 -0.23536393 7.4470277 2.2947242 3.5533938 2.0319116 8.779811 -4.6977496 0.4065688 -7.014446 1.3526876 1.0844077 3.5137076 4.7942767	Oxygenated xanthohumol is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 2-hydroxy-3-methoxy-3-methylbutyl group at position 3'. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against NO production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a polyphenol, an aromatic ether and a secondary alcohol.
15593123	-3.0432963 8.5401125 -4.6177983 -7.3109493 1.2907401 -22.01423 -7.7366233 4.6054 0.92769027 4.3621216 15.660531 -16.38642 2.995882 24.329945 18.452707 4.8290615 15.742174 0.33179063 -28.9315 12.51052 -7.6566386 -18.027557 1.416393 -13.999184 2.9476929 0.8343463 2.4215276 21.913284 -3.9603133 -2.8355937 1.4018584 -5.1950397 11.073919 12.483349 4.5293555 4.237636 3.046689 6.0750375 0.6122634 -7.61354 -8.463795 4.7139087 -0.34602588 -15.788053 5.892245 -8.443019 17.300117 -8.654539 5.6170096 22.9667 14.255438 -1.6660383 8.910866 6.8731947 0.04384362 8.106146 -21.201176 -4.8318105 -6.13784 -3.2054381 -5.7131143 -8.321529 -4.9031734 6.813118 -1.5891546 -7.512001 5.8156137 6.404559 -3.415229 9.242837 8.88187 -1.6672453 -1.5152454 3.4359255 -3.7175858 -13.761279 -19.985655 25.42838 19.862888 14.279099 3.2417924 -11.027868 -1.4270667 -2.0115619 2.956253 -6.86131 -1.5693789 -8.342367 24.943594 -8.85357 -0.75167376 -14.491054 -2.77795 1.9775862 3.505154 4.6446347 5.896494 2.9289098 -12.803727 -2.9077988 5.9363937 -20.383331 -21.880903 -3.853195 16.407726 4.3406973 -4.9136257 -9.6178875 5.6477094 -6.346948 -11.1391735 -3.0873904 -2.3385437 -0.21094586 20.925194 -12.929632 2.1428602 -5.28375 6.938631 16.700901 10.648181 1.0439094 -14.732785 -7.5818577 19.959906 -19.111889 13.728094 13.06951 -13.877689 7.724118 3.2053802 3.8692312 -21.384176 -1.0219189 27.736235 16.225521 -4.010761 -8.942477 11.656109 19.001812 -8.7285795 -4.421063 -2.3992677 10.358366 24.618622 -17.42481 -4.568351 3.1382506 -18.559504 4.60245 19.686235 -5.285773 -34.773163 8.119294 -7.9847717 8.486355 20.135914 3.8805382 -1.6286579 -18.61619 -11.349539 1.3354931 -1.3002379 -8.291508 15.809893 -7.0173197 32.024174 11.565699 -8.601161 -14.965407 -2.869564 6.8189945 16.893568 -4.531721 2.9434724 -1.9193245 8.022946 5.8243847 -8.455697 12.182069 7.198457 -5.7806654 -26.001722 -9.27676 9.005039 -7.6645446 -9.819172 2.1118336 -0.16261375 6.5139713 9.755223 0.10851513 3.0937493 3.8300314 -18.21152 1.4583893 12.580751 -7.294621 -3.4337547 -2.5506735 6.6240563 -20.574345 8.592569 10.656821 -0.78068405 -3.959396 -2.7684412 -4.767063 11.771657 7.4078183 -2.0114942 12.304366 -2.2412846 -7.731426 5.639845 3.2929318 -1.9569935 7.900975 0.8724321 -10.636868 7.9786634 -18.841465 -11.321285 0.7946104 -14.209857 -8.854741 9.025144 -4.4371715 3.2916455 -9.935897 15.551815 17.89878 7.525608 -1.8586143 -10.347639 0.8564165 -5.229977 3.6247149 -2.1787531 -11.091038 0.5747633 -14.176235 -12.799466 1.1676763 6.8786955 -3.9798028 2.2670307 -2.517141 -3.021853 2.6060188 5.415211 19.55037 2.771127 6.7398577 -6.4064865 1.0200462 4.512491 -19.285608 0.2773142 -7.4038353 -2.676294 -12.556784 -10.181642 4.925946 -19.270975 0.035536483 1.2231743 3.4586642 4.2024574 11.792405 8.023401 -7.635646 -0.66620815 24.453249 19.561096 -4.859225 10.234001 11.258195 6.5217576 0.29010254 -23.329025 -14.458545 -10.881173 13.116711 16.037722 -17.185162 4.041074 -3.6926758 18.428818 4.4724326 0.13253835 -0.5687354 18.939157 -1.253889 3.882272 -15.305997 10.481649 -12.62496 8.381067 9.172841	Procyanidin B4 3'-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of procyanidin B4. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B4.
27401	0.660545 0.589103 0.7946366 -0.48339587 -1.5147299 -1.5324965 1.1612346 1.0004927 -0.5522762 2.057342 3.5698814 -1.2442615 0.48246905 -1.0096506 1.0557038 -2.3579195 -1.086892 -1.2062697 -1.906561 0.9990626 -2.6640637 -1.9234406 -2.0991507 0.052756045 -1.7367252 0.28152096 -0.6851739 -0.844961 -0.75981295 -2.0141358 -1.6351533 -0.8264186 0.7235485 1.2773749 0.99327564 0.7043933 -0.838009 -0.24985133 1.4291009 2.1178722 -1.2221403 -1.1736995 -0.3419742 0.7126915 0.32432994 2.2136583 1.9680408 -1.5394683 -3.8400493 -1.5257643 3.375584 -0.4364739 1.3721262 2.1643682 1.8431077 1.2735175 -0.1129123 0.13192885 -1.1712689 0.13459179 1.8647281 -0.7133057 0.26636094 -0.9710777 -0.44883525 1.5389028 1.4605825 0.6726262 -1.0368948 -0.609204 0.4618371 -0.29044977 -2.164977 -0.7901345 -1.4855406 -1.3919019 -0.6053395 -2.0051703 1.0358734 -0.010798488 -1.0987841 -1.8323935 -1.9910085 0.5417316 -0.001186464 -0.9644973 0.27850518 1.4653938 0.50688595 2.027783 0.12418493 0.04512079 -1.4571652 0.63750666 -1.1746982 0.8459625 3.2062893 -1.0786369 -0.28205556 0.51510084 1.7628162 0.319237 -0.81016684 -0.13368197 -0.47055197 -1.1415033 0.07132408 0.23349579 1.2235179 0.7509662 -2.5371418 0.62885267 0.41001114 0.17610306 0.85556644 1.2816248 -0.34674442 -2.5567913 1.0004013 0.47876567 1.9170071 -1.4696524 -1.754488 -0.84853184 0.29119197 -0.54004824 1.0157912 1.1188407 0.75763685 0.47018266 0.0039067194 0.058350377 -0.6978654 0.2784272 0.031004235 -0.32389796 2.2893026 -1.7227669 2.042949 -0.5726354 0.18697116 0.7445965 0.9372375 1.4313699 2.304817 -0.48904258 -0.88311094 2.3366954 0.8981221 -0.887872 -0.17260408 -0.31029698 -0.6360951 -0.83515346 1.0955039 0.44355282 0.85086757 -0.21803671 -0.7397167 1.0985161 0.024151511 0.8468156 -1.1562285 1.4746027 1.2775987 -2.362753 2.0265722 0.7402706 -1.9231828 -0.3843552 0.8942308 0.4735122 0.38223243 -0.25846586 0.70396924 -0.8308704 2.639547 1.6979609 1.1479839 -1.3528074 -0.59207827 0.8184019 -0.7342221 -0.8036859 -1.2445768 0.3223673 -1.6401904 0.66864055 1.5257698 0.0951465 1.5811721 2.3883176 0.4726671 0.10157274 -2.1885648 0.042330742 1.9816915 -0.48968628 0.2826581 -1.0151981 -1.7220242 -1.3691313 2.1553526 2.6683953 -0.36683184 -0.7244553 0.4900648 0.7251346 1.8214716 1.4160068 -1.4720472 1.3639176 0.16352123 0.8199623 1.4965047 -1.1307118 -1.3813767 0.74884295 1.2876989 0.97114384 0.978921 -0.9647929 -0.15907991 1.04818 -1.2768872 -1.2345192 1.7172409 -1.162933 -0.38193762 0.18735152 -0.54264146 2.1511025 -0.045169502 0.8672979 1.0550499 -0.41593838 -1.2428092 -0.71015114 1.0967575 -0.54414946 1.5760098 -1.2805896 -0.7236228 -0.013424153 0.19472632 -0.16464454 1.6060532 0.46973306 -1.3685818 0.8335496 -0.10844894 0.60900974 1.4111336 1.6446214 -0.60927874 0.22418572 0.39504433 -1.1326357 1.3324788 -0.49977633 0.5178503 -0.12232044 -0.4180199 -0.115084276 0.09520382 -1.0787104 0.5698377 1.8088335 2.6123161 0.52471316 0.6714717 1.191792 1.5860844 2.5355437 1.6109878 -0.6444216 2.8517869 0.70738184 0.1988071 0.31846136 0.36644316 -1.6108475 -2.5458713 0.604095 3.588174 -1.3956633 -0.27056724 0.83118033 0.2429325 1.7158517 4.5455155 -0.11263907 0.045337483 -1.2357192 0.4738908 -0.71602 -0.99612844 1.5543097 2.423546 -1.0132886	Arsenate(3-) is an arsenate ion resulting from the removal of three protons from arsenic acid. It is a conjugate base of an arsenate(2-).
9578572	-0.21809578 13.183608 -3.9540353 -9.688877 3.1861415 -10.713789 -14.228869 10.0364065 -10.9420805 9.695071 12.389061 -15.148515 3.7182667 5.2077117 3.1320264 -8.204576 4.5610275 3.5494256 -18.625282 6.340806 -9.1215925 -2.3560698 -1.4231455 -15.010731 -2.667025 1.7922921 -0.72738034 13.487497 -7.371418 -14.760763 -0.4937241 -4.0233846 1.6178621 10.753826 3.2824194 8.046359 1.3826406 12.106628 1.9728434 4.2140145 -5.8078055 3.735859 -1.0704623 -7.2011156 -10.215587 -3.575758 9.75591 -4.455772 -3.1986284 8.129353 13.714139 0.4595714 7.3708324 7.692852 1.6108814 -6.230128 -1.8299571 -10.265265 -9.321344 -2.3436012 -0.10312386 -6.1710753 2.1145499 8.830309 -2.0044367 4.603902 0.28237027 -0.7076819 0.26787442 5.7084484 0.24783236 1.9935067 -10.761068 4.9629054 -6.7284117 0.29923916 -8.299654 8.660588 9.762931 12.1 -2.0054348 -7.0866537 -0.36537075 6.038192 -1.4173923 -1.6483035 4.1841383 2.557517 16.387192 -6.088763 -3.5180938 -3.7259843 0.88725847 3.6470048 1.1722094 2.1018293 3.1674097 -4.546219 -2.9277468 3.5031123 -2.6032722 -3.0024054 -9.640892 -3.4632735 -1.6042546 1.6555578 4.5751677 -7.934701 -0.967988 11.992223 -6.9919147 -3.3364499 -14.481696 -5.4099994 10.486108 -4.8993616 7.14461 8.707906 2.532044 12.744534 7.848911 -4.4178276 -9.463523 -2.591572 13.427333 -15.061862 16.959455 14.501015 3.6173422 9.704649 16.922253 -2.4903302 -15.201906 10.805531 13.012039 3.7182152 -3.7361426 -4.7049513 11.406043 8.748046 -6.447277 -1.309428 -2.0717378 6.530262 17.386667 -16.691772 -5.5225387 10.524381 -15.055627 4.9450407 15.230758 -5.665798 -18.404299 3.416865 -5.2371073 -1.7366306 9.599098 6.4756465 12.301402 -12.922198 -10.81198 -2.939844 -12.681803 -7.813333 11.803783 -8.267133 20.60907 12.567244 -9.990195 -0.2874062 3.0402393 0.1953524 11.162589 2.115581 4.6344466 -6.6542244 13.410648 5.0714293 -14.662001 -7.5568 13.08697 -1.3378005 -8.602393 -0.74473745 10.509015 2.810392 -10.646211 7.9814644 -2.0270674 3.679395 16.272976 2.7461412 -3.0203102 -2.9396462 -7.250262 -4.408711 3.9459114 3.359432 1.7907742 -0.07305589 -2.5863476 -15.9977045 1.2063478 7.6931 0.64236367 0.8598479 3.895185 -0.2830524 11.041504 7.9399495 -5.8980174 12.003572 10.675381 0.895414 8.716622 6.625357 -7.1513786 4.5787134 2.6710868 -3.3562217 2.9069502 -12.378772 -15.487366 -1.4801859 -21.387022 5.7009006 8.655168 -5.9848757 -0.67549616 -2.7669103 2.1239674 13.374708 -3.4260852 -9.733517 -1.8287697 7.623905 4.5875826 -0.37216988 1.3942554 -0.06659682 3.2249224 -7.417476 -3.6575265 -1.0725695 -1.6616513 -5.066585 10.366836 0.9753119 -7.8042803 7.555927 8.775996 6.9585896 8.726434 -1.1064624 -7.9076824 0.16084406 8.59489 -9.081429 -1.2184997 -13.238888 1.8710852 -7.6149206 -9.449779 2.2702308 -4.0106564 1.4744087 -4.9022455 1.9575632 4.864292 5.5464725 -1.1550448 -3.5264916 8.519582 12.194205 18.074444 -4.48508 1.7594019 2.5004125 3.3508444 -0.88623655 -11.854624 -10.476238 -5.7061167 7.184549 8.514922 -0.03566514 10.481517 -5.063098 5.552481 -2.2566214 8.760197 3.33903 12.448069 -6.0114 7.15216 -11.263223 5.2447014 4.9508705 3.1558394 9.071928	Dabigatran etexilate is an aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amino group of ethyl N-pyridin-2-yl-beta-alaninate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an anticoagulant, a prodrug and an EC 3.4.21.5 (thrombin) inhibitor. It is a member of benzimidazoles, an aromatic amide, a carboxylic ester, a carboxamidine, a member of pyridines and a beta-alanine derivative. It derives from a dabigatran. It is a conjugate base of a dabigatran etexilate(1+).
119058163	3.6511197 6.7186956 4.039075 -5.7722664 1.2444689 -7.1318035 -0.5235006 5.9723244 -3.5105183 7.3875446 9.175891 -3.7932827 2.2929938 -2.5050936 0.37269825 -7.5207834 3.4983933 -0.18094087 -11.516964 4.3098884 -10.384935 -10.203985 -4.9549255 -11.494288 -6.6493244 5.4226203 7.056077 8.25703 -7.0733843 -7.4949007 -3.0632064 -4.496511 0.34582004 11.2264805 5.3406897 7.6797647 2.25911 9.755342 -1.9473652 9.330181 -5.682849 -2.5328124 -0.26486582 -3.9820426 -9.674173 1.2730421 4.7246513 -0.5750783 -3.8342044 3.8986921 10.4528 2.3065119 6.3930473 5.5235415 8.364348 -0.9491513 5.081816 0.22791815 -1.5855894 -5.4547567 3.6871734 -7.0409007 5.720059 8.29882 0.6727746 -0.67200756 5.08008 -0.045884073 2.2908134 1.1300688 0.062354863 5.8914776 -9.342209 3.4829354 -0.97483027 0.051417388 -7.1291194 -0.46855828 2.8724291 1.7657063 -5.5692344 -5.703324 -2.426705 4.0602226 3.7329905 -3.067305 2.6717882 4.8216524 8.11503 -1.4311551 -1.8277007 2.37329 2.9870427 5.2358885 -2.1816251 1.6848918 7.269849 0.20887475 3.2676647 3.929315 4.6801853 5.4062767 -1.5851067 -1.7272345 -5.1733203 -1.0328206 -3.3516552 -0.28689426 3.6605968 11.585205 -9.731463 -4.666305 -8.272996 -0.05513919 2.3207154 1.1933296 -1.3691409 0.4035191 1.8499362 6.408567 7.359678 -1.6160226 -6.9895353 -1.6572942 2.92668 -10.143273 10.073976 7.6176457 0.34065154 10.614025 9.209448 -2.2108605 -7.2246895 7.4200025 7.0688257 -0.39555627 1.0224255 1.4816476 14.120036 4.956513 -2.2559025 -2.9341447 1.21093 9.046674 11.516402 -14.448208 -2.2580543 9.354981 -8.180158 2.3564062 3.7769494 0.087780975 -7.1929216 3.045734 -3.132392 0.81784123 5.921173 8.98287 11.123925 -5.7086945 -9.234332 2.3274229 -6.390318 -7.453791 5.2769537 -3.5658782 7.380034 6.602832 -11.569065 0.8309587 2.2142568 9.882672 1.7200595 -0.20524575 0.16988167 -3.8151624 14.992813 9.153875 -5.486455 -7.9730997 5.114315 -1.9537511 -5.437058 2.5410597 4.765926 2.3554194 -3.097266 0.21286 3.1601784 4.21762 4.0586004 9.524615 1.751446 -2.3940282 -2.554619 2.3203495 4.3996716 2.1968882 -0.019470517 -0.6797 -7.2516127 -5.382295 4.583987 7.6339445 -3.0929549 0.26565206 2.1253593 2.2521124 5.6344995 4.997077 0.7376958 1.2058733 1.8152972 -3.3969965 2.8275392 3.5015874 -7.130219 1.3164883 7.7712007 2.4550765 -0.35517725 5.041261 -4.8765125 5.0338306 -10.429244 -2.173782 -1.5350909 4.706069 -2.8549318 1.1256255 0.15580143 5.6620083 -6.0655856 -5.62138 2.6255174 1.4252055 8.486074 -2.3467104 0.5289921 -1.0292556 5.406047 4.8961377 2.0358667 -4.1043286 5.581628 -1.1232436 2.475912 -1.7740645 -3.1837099 2.331987 9.377992 3.173778 1.0003304 -0.107945755 -3.5884452 -0.026500285 7.1297445 -5.3204346 -0.62583905 -2.565383 3.0519025 -5.4892306 -3.8730016 -4.822254 4.2642817 0.0862342 5.1597543 0.8431276 9.1719055 -6.0293245 -0.54599273 0.65929806 8.174187 3.7207596 7.51794 1.4201758 -3.6495795 -4.635241 0.46540952 -0.601146 -2.8919246 -0.15696186 -5.09114 0.92440355 9.043122 0.423423 0.15496784 -0.94126856 5.966578 0.15516007 12.152738 1.172794 7.628332 -1.6314578 1.1684232 -10.4672575 1.1887039 5.9449925 5.743472 4.4249625	S-butyryl-4'-phosphopantetheine(2-) is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-butyryl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-butyryl-4'-phosphopantetheine.
16725935	-0.6547273 5.895261 -4.569884 -10.728649 -6.308941 -4.906111 -6.8762107 5.3615317 -4.5158467 7.2090197 8.602833 -8.700015 7.0592704 9.59767 4.760868 -8.811405 6.658563 2.6496887 -16.140186 -4.449307 -0.06814444 -6.481671 -3.418774 -11.56386 -2.9231882 -2.417473 2.2077055 18.949696 -6.470714 -8.73828 -2.8042808 0.03221434 3.2719374 2.9692173 8.866826 8.640632 -0.69470865 5.045596 0.39510834 -0.08483637 5.8748713 -3.6212099 1.6931608 -11.140146 -7.8590226 1.0381651 3.725636 -0.0721454 -0.86116976 5.904354 10.348241 -3.209508 8.4077215 11.360134 2.188112 -2.7227876 -4.56862 -6.7006764 -2.6056554 -5.387663 3.194738 -5.133631 -2.5656252 9.56329 -5.902202 4.924328 2.4192271 0.26291534 4.660131 3.325237 6.0326185 4.7114167 -10.495788 0.3995571 -3.7928972 -1.3297253 -8.553749 7.8118067 8.931779 2.073641 -4.7562113 -2.1941965 -0.6966063 5.6003504 0.94489527 0.32847327 2.6865458 -5.000883 10.767349 -4.9129925 -2.348682 0.3058053 8.273516 0.92379415 -0.24216223 1.8045985 5.5312605 1.3298645 -0.46637493 -0.2013136 -0.11019361 -5.0676365 -11.655212 -6.0166664 -0.13640858 4.2490244 -0.18624449 -3.3359413 5.7486386 3.5593266 -4.258831 -0.282563 -12.492081 -3.9125926 1.0919274 -5.361758 -2.8947327 2.38272 6.245178 14.824324 9.9029455 0.5858609 4.2242527 2.8493145 5.907477 -16.89217 10.774638 9.160108 -1.0145451 8.693917 9.121536 -2.5653117 -12.719913 4.2592397 14.183403 1.1586926 -1.0585537 1.0585959 17.900434 13.883503 -9.754432 -0.4026174 -3.8645093 8.722712 10.369464 -23.803432 -4.9653006 2.697419 -15.264884 2.5355282 0.6417454 -3.7893763 -23.563572 7.7645597 3.288194 -2.9997692 8.256856 11.416498 12.743908 -10.910431 -12.295632 5.149581 -4.616897 -9.51452 5.981031 -2.263983 6.3545547 11.248867 -6.6512704 0.148354 2.3180735 7.756029 1.9358823 1.8239915 -5.0447507 -5.0474663 13.272504 8.547257 -7.147313 -3.0376081 3.7700274 -0.7696815 -10.626537 -3.0285723 8.169046 1.1811148 -9.431687 5.8023324 -0.4176734 1.5443558 2.6853607 11.914717 4.519366 -4.959748 -2.9466662 -0.3831944 9.101134 -1.1210526 1.8518803 4.46611 -0.56962454 -6.107364 4.986005 6.777154 -0.99411464 -0.21350943 2.9226944 -7.453002 6.6294184 0.8175662 -4.7862854 10.472744 2.6086228 -6.2355084 7.316675 -3.0389163 2.2129533 1.6897414 7.6256366 -3.343095 0.44534713 3.5762 -8.742954 3.581674 -16.05859 4.974418 2.3191476 -0.023106098 1.2217652 -1.8935852 2.929425 7.0417213 -1.2002635 -8.313283 2.6567104 0.19403824 1.8637402 -5.4193144 -2.030748 -8.676051 -2.838645 -1.7216018 -5.166528 -3.6737266 -2.6380682 -0.045749754 2.837621 -0.31243914 -5.717895 8.051906 5.452518 2.462164 2.5151174 -0.38782775 0.8786759 -3.715265 7.9592304 -7.885771 -1.969502 -7.063367 -2.3123815 -14.140359 -8.148725 3.1845288 -2.5344527 6.920205 5.423018 4.4123135 3.0452647 -0.98930013 -3.6240757 -1.9110166 4.8378215 9.283222 5.0630517 5.96041 1.9417951 4.080387 4.766637 -2.3361697 -15.763245 4.9039073 -9.568172 2.556576 9.020274 -3.9350538 -0.43942767 -1.080799 14.713243 7.486378 6.906778 5.242958 9.987167 1.3956089 0.8002052 -9.427174 4.9759254 4.893823 3.0711231 6.8719125	Omega-hydroxymenaquinone-4 is a prenylnaphthoquinone obtained by hydroxylation of one of the terminal methyl groups of menaquinone-4. It has a role as a human metabolite. It is a prenylnaphthoquinone and a primary alcohol. It derives from a menatetrenone.
5283168	4.3002357 8.450973 0.91297406 -5.893927 -2.1332953 -5.568806 -5.9149027 2.9262862 -9.151524 6.797 10.259041 -6.5573926 4.5646963 2.3428798 1.8707504 -4.174144 5.1697063 5.309343 -12.640519 3.0746932 -2.22566 -3.5091217 0.0037247539 -9.597647 -5.607003 5.09512 3.9583037 11.324535 -5.70485 -6.5700035 -0.4933625 -4.428869 -3.2485838 5.324271 12.322356 7.7089806 -0.34396577 7.8093486 -0.6072802 5.327241 1.4314718 -6.953694 -0.95478296 -0.7222692 -8.396727 3.512879 -0.625685 1.7926902 -2.541688 3.1350596 7.148927 5.724908 6.035375 5.919883 1.3013647 -4.9911957 -1.7676301 1.0076312 1.6705422 -5.1105766 0.6740815 -9.100687 -0.41096452 10.876933 2.7094998 0.81637365 2.4188263 -0.6213657 4.6511636 -8.230799 5.189139 -0.948279 -5.5010967 1.5673718 -1.4909942 2.7187154 -4.1971073 7.654448 3.9017708 2.9657 -4.3709083 0.5649762 2.5507603 10.183268 1.572181 -1.9596931 -2.1494086 -0.5297537 10.392011 -6.7481647 2.9004624 3.064487 7.5362463 -2.0608573 -1.2951674 0.91384923 -0.95994574 0.3093726 0.75239104 3.3822308 4.407906 0.73720235 -6.009134 -2.3732336 -5.99736 5.82893 -2.1144776 2.1332088 3.993038 6.1494074 -4.99707 0.6287264 -10.860472 -5.138836 -1.457363 0.840887 -6.874605 7.4812474 5.657703 9.700581 11.837364 0.8056368 2.5940692 1.5132829 7.5544415 -16.264034 8.33145 11.9207945 -4.845411 8.172346 9.782062 -5.6848145 -4.3281603 2.0368435 7.7971573 -5.553107 2.431444 0.50658673 12.305995 3.2400932 -2.89084 0.8636642 2.7641406 5.286788 8.549093 -14.921763 -4.3198133 8.192433 -7.3713446 -1.0657661 -1.4943669 -2.665442 -10.134781 3.530234 -0.90461296 0.2912601 0.30752388 9.002225 13.488268 -2.4478798 -10.67765 6.5769153 -0.4198704 -5.284168 8.374287 0.6908634 3.6347716 9.401485 -3.0017169 5.3070164 -0.11174806 8.873035 -0.8010398 2.86722 -2.2385113 2.9545956 12.212953 3.6963754 -6.700608 -6.2045608 1.6616471 1.6887689 -6.9404254 -0.065024264 7.061345 3.6705723 -4.7053275 -2.0465071 4.0176206 6.827553 2.7968311 11.156951 1.0064108 -3.2659483 3.5954278 5.677117 6.5433655 3.6062534 6.1253123 1.9886951 0.17395064 2.061177 1.6384994 -0.28279632 2.7189796 -4.691156 1.0919931 -5.033985 4.1155252 -2.2261882 -2.0040166 3.090414 6.93335 -8.572887 4.524226 -3.8543482 -0.24154063 -6.379684 6.5943456 -4.0811048 -3.2439399 8.885174 -5.1032276 4.5948668 -14.92757 4.3600445 -7.636678 0.11996861 -4.154397 6.0090003 4.037934 1.8235583 -0.25301582 -4.4256253 3.0437531 -1.6999801 7.671483 -3.3919744 -7.180098 -7.205595 -3.6048548 -1.8092983 1.9072874 -3.4731789 1.1306242 4.804866 -2.7036738 -0.5476972 -4.806112 9.897632 8.151922 1.3910131 -0.7072408 2.7832344 3.0045838 -5.799203 9.726538 -2.3329291 -8.401613 -5.08927 4.686301 -5.519284 -3.9730635 -4.089567 2.141141 3.3535073 7.955942 -3.9255612 7.864758 -2.7073774 -4.353975 -2.330801 -0.06572968 2.1121225 -0.57880396 11.677721 -1.3891662 1.7656804 6.586658 -4.8133817 -7.7550135 6.0046296 -3.1270776 2.0433435 7.492929 6.1196227 0.66365856 -2.8751795 7.651996 7.356862 5.7918596 1.5369924 4.9139676 -1.7732517 2.3842225 -1.8292562 2.0109568 1.8674309 2.6110177 2.1978617	11(R)-HETE is an 11-HETE in which the chiral centre at position 11 has R-configuration. It is a conjugate acid of an 11(R)-HETE(1-). It is an enantiomer of an 11(S)-HETE.
6950509	2.0254688 3.718656 -0.7044859 -1.6317855 0.44850323 -1.4000361 -5.9493837 0.24396564 -2.6931434 1.970299 3.0063317 -1.8700211 0.84425133 4.4372554 1.8151269 1.18527 2.540688 1.0717967 -1.6145524 2.6237197 -2.3377686 0.98459667 -2.893654 -2.8028474 -1.0442356 0.0591129 -0.9313327 5.514096 -1.6880088 -1.0695968 1.1890177 0.20022419 0.79393184 1.554665 1.5298877 -1.0446883 2.3502493 1.3155215 -0.42010236 -1.9438325 -2.9498835 0.46810424 3.8898933 -0.23387207 0.29998893 -2.6906848 3.9283943 -3.2426019 -0.57533956 0.81898415 3.5589685 -1.6042677 2.7080626 -0.2868835 -0.858372 1.3038416 -1.5141544 0.38387367 -3.1100376 0.36020622 0.7270205 -1.9470581 -1.5978298 4.198332 0.5436213 0.11245352 -1.8573397 -0.9043345 0.44625443 0.3492986 -2.0672991 1.7107229 -0.8894816 -0.8598265 0.5513804 -0.54072195 -3.0924256 4.8777785 3.345261 3.1798918 0.920561 0.064815596 0.9751518 1.8725103 -1.2642832 -3.0201871 1.7797631 -3.823917 6.756826 -1.2805716 -0.5491936 -3.5293314 -1.1696758 0.7608508 -1.3125513 2.1655242 -2.0059943 1.1801606 -2.3661091 -0.91027987 -0.7191241 -3.9545736 -4.069498 -1.590047 2.6569889 2.235172 -1.7641569 -3.6870005 -0.6775251 1.9331608 -1.4842777 -1.920766 0.005184427 -0.72817624 5.0435395 -3.3759935 0.83163226 1.1472661 3.0678363 2.8442988 0.50678444 0.21378739 -2.4164762 -0.00045559462 5.3980336 -5.594423 4.619774 1.5736431 1.8053932 1.8584765 1.3136911 1.2335914 -5.026832 1.2954502 4.1409655 2.503545 1.1377403 -1.8754137 0.7607166 3.7861164 -1.3637537 1.3433626 0.94465816 1.6145338 2.386598 -3.5172029 -0.6295729 1.6203204 -4.00767 2.1291916 1.7581041 -1.0372375 -5.318212 -0.06716714 0.40048587 -1.1694769 1.0433557 -0.33398703 1.5605379 -3.4331663 -0.4908346 0.8770639 -3.708663 -1.8692952 -0.48760667 -2.5926397 4.902482 1.7347217 -0.7310566 -2.0798428 -2.088818 -0.68608475 3.2823246 -0.35809028 0.109417886 -1.7887601 -0.98567235 1.2857445 -3.0740502 0.44088152 1.2877775 1.5334435 -3.3134146 -2.0638113 3.5164568 -1.086513 -2.4740767 0.9369 -1.6116393 1.0809164 5.636455 0.6739717 0.9435809 -1.1209414 -2.4639149 -1.7827952 1.4963522 -1.4417002 0.5971353 0.6956816 4.253835 -4.036722 1.9731053 2.338646 1.083379 3.3799455 0.1555306 1.1328691 2.2719357 4.8332586 -0.6372218 1.7504549 0.96644354 0.50334126 2.3072894 1.0104232 -0.2279492 -0.98759985 -1.8585757 -0.6540578 4.31842 -6.5322943 -2.697764 -2.9739766 -1.5823885 -1.8488771 2.103261 -2.750336 1.6327026 -0.31032878 -0.8666848 2.37401 3.4933054 -0.39917412 0.7870584 2.2847874 -2.2277923 1.5237663 0.34144202 -0.55983007 -0.54778963 -3.8899872 -3.172473 0.7732597 -2.4357288 -1.157225 2.8638918 2.0817916 -3.148482 -0.38078097 1.2113925 3.2476826 3.3787713 -0.94907916 -1.6530802 1.9506296 2.5155354 -4.44219 -0.01883027 -2.1903322 -2.952618 1.249106 -3.4275181 0.44598982 -4.6213512 -1.6484295 -2.62644 -0.99548364 2.7789896 4.061357 0.9282755 -2.6352124 -0.040976375 5.6733084 6.390496 -5.1115885 0.6058101 1.2373883 -2.5104783 -1.7719082 -5.0593324 -4.7623997 -4.256629 3.1547039 2.1832368 -3.9268167 1.1195076 -2.3642256 2.1428242 -0.11063099 1.6370425 1.6391736 4.426305 -0.62471133 0.79657865 -3.2078686 0.673589 -1.6933388 -0.43904442 2.0358224	(R)-nicotinium(1+) is the conjugate acid of (R)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-nicotine. It is an enantiomer of a (S)-nicotinium(1+).
4618	-0.8092613 2.3065917 0.92750895 0.703463 1.5995599 -1.1500404 0.041157454 -0.8002501 -1.602352 2.8309283 5.1585817 -4.811978 2.2410738 4.799078 1.1261141 -1.80801 1.1072261 -2.017335 -6.82785 4.7452 -3.6022944 -0.73696584 -2.2810152 -4.3083315 -3.5725439 2.5570452 -1.8772078 4.8970637 -2.8416283 -3.3654084 -1.6931509 -0.6222671 -0.3494876 5.9439564 3.9457388 0.5820022 -3.5454905 4.909985 2.3226607 0.7164582 -0.6131178 -0.019330159 -2.6021287 -0.27671045 -3.6896114 -2.8148007 2.158872 -2.3957968 -0.81535625 1.0379667 4.305128 -1.6831176 2.2099829 2.9121213 4.324546 -0.5218502 0.8813878 -0.7744198 -3.0474267 -2.966917 -1.7054678 -3.3824809 1.2733034 6.91573 -0.41315824 0.19888541 -0.41054597 -0.049431577 0.6154314 1.3322657 -0.79580057 1.1713144 -4.3968616 2.0618646 -0.8426701 0.05475016 -4.4599915 1.601047 0.41670692 1.8659998 -2.0141125 -0.5375597 -0.9042979 2.7148569 0.0070854723 -1.0628425 -0.08415222 1.1665608 4.7864647 -0.7230422 -2.6439853 1.8751638 2.32668 2.0237179 -2.0750818 -0.7619591 4.3431134 -1.8210907 3.9014628 1.2144771 2.444357 2.2714827 -0.9793732 1.292656 -2.7723746 0.70323 3.1634476 -2.6650836 0.45638627 6.6015396 -3.8729866 -0.22204465 -4.9441767 -0.47438264 -2.0165088 1.769396 -0.35252887 -0.7564236 2.428489 0.46153933 2.8903327 0.7088949 -3.7319307 -1.5563918 2.045543 -5.551886 6.6082215 0.5478202 -0.73944074 4.483885 3.9662633 -2.4760976 -1.8952965 4.688471 1.4203168 0.12140591 1.9012247 1.5432515 4.087274 2.454099 -1.5531044 1.4662856 -0.13929972 2.0239186 5.981885 -2.782079 -1.1318443 4.6652513 -3.4600563 1.0912598 0.94109344 -0.0034606108 -3.5661702 0.83329725 -1.7857618 2.3732445 0.46228552 3.7904923 5.0317163 -2.5796568 -4.8751125 1.2892699 -3.7491891 -0.9875466 3.6253781 -1.6348621 4.7615647 5.1867476 -4.34532 1.2598712 2.4706728 3.6099186 1.4828304 0.6486809 1.4535512 -2.031039 7.290288 1.9899759 -0.840004 -2.538775 -0.1419757 2.3216782 -0.60091776 -2.7158432 3.209519 1.089869 -3.6596863 -0.67936736 2.9200358 0.5036519 2.8866892 3.5443938 1.7074792 -2.5324438 -0.262577 0.92006916 -0.2187118 0.15729588 1.965967 -0.8061369 -3.6678545 -1.687017 2.4636755 3.474299 0.5902137 -0.10187456 -1.4288442 0.1759925 1.790163 2.525373 -3.3282223 0.93304825 1.2734898 -0.9155 0.9973404 2.8683903 -2.7742975 3.281297 3.728759 0.17836754 -0.91111827 -0.5635285 -1.0042366 2.24036 -6.1401434 -1.3566898 0.43395427 -1.9346439 -0.55837095 0.087055944 2.0020006 5.08825 -1.8059415 -3.815052 0.74604726 2.309245 2.605926 -1.0352167 -0.7195237 0.3490481 1.5640478 0.6740459 2.7788231 -2.2004085 -0.8285245 -1.1075462 3.205832 -2.7698462 -1.2332537 -0.097256236 -0.06674795 0.36138982 2.335794 -0.028879106 0.27739832 1.7043228 1.8431443 -4.4419622 -1.0124311 -1.2198226 0.76618767 -1.5787034 -4.1043696 -2.350655 3.9433622 -0.7451049 2.872555 0.38067746 3.1321037 -0.042707205 -0.7543012 -1.2233064 5.0796 1.4171972 3.886112 -0.5268369 0.59096456 -1.1741645 3.4436831 -2.37842 -1.9980329 -3.5981495 -6.2049026 1.8726326 4.79145 1.0171297 3.0005667 -0.5537204 1.124293 -0.5129025 4.3972735 0.6335962 2.0731626 -2.0892801 3.3310971 -1.0662504 -1.3054893 2.9519334 0.2081358 1.8959253	Oxydemeton-methyl is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 2-(ethanesulfinyl)ethanol.
105034	0.2122528 0.40797737 -0.7345959 0.45954853 -0.95770204 0.39627907 -0.8663868 -0.20527434 -0.56624645 1.0513064 0.715393 -0.48275927 1.1554267 -0.47670436 -0.17010088 -1.071733 0.67180765 0.13201913 -1.8026456 0.6723312 0.4229774 0.6749722 -0.8123106 -0.23103207 -0.7708945 -0.19385216 -0.73288417 0.34515956 -0.85220927 -1.6180038 -0.62943506 0.08059351 -0.047676787 1.2569765 0.9000522 -0.5613064 -0.25539982 0.6798385 1.2618843 -0.2128866 -0.16583276 -0.19986117 -0.07281588 -0.07911382 -0.91999876 -0.24787612 0.4739835 -0.65793365 -1.5617331 -0.7396272 1.3221836 0.0146772675 0.21606512 0.9503183 0.04418771 0.41830078 -0.32226306 -0.35721368 -0.33711487 -0.4309805 0.275587 -0.36112165 -0.02795849 1.0758427 -0.4324271 1.065878 0.34974998 -0.16739205 0.07099637 0.60065526 0.43028593 0.69608283 -0.9416387 0.12229024 -0.8878724 -0.037248954 -0.46675825 -0.16571882 0.622642 1.3320235 -0.20119752 -0.3196145 -0.40232876 2.32489 -0.83133286 -0.7968294 0.43910027 0.14407691 1.0214598 0.117262356 -0.11891846 -0.693233 -0.5981163 0.24933794 -0.46462068 0.16698496 1.0077857 -1.0979335 -0.18717772 0.55299944 0.6857202 0.4443567 -0.4309758 0.19239956 -0.27597362 0.19129676 0.7268329 -0.4092377 -0.4362688 1.1362185 -0.6764637 0.73898685 -0.07114256 -0.4013342 -0.15582693 0.7700489 -0.35171118 -0.16656524 0.20396861 0.45608598 0.07856357 -0.88710225 -0.15956822 -0.44873282 0.20856081 -0.2934854 0.90032953 0.5950135 0.56754947 0.7516966 0.53958493 -1.1292523 -0.10500705 0.14387226 -0.024615705 -0.9386043 0.53603697 -0.5041822 0.3694784 -0.10566056 0.20959777 0.38492495 1.3917127 0.02736073 0.8925647 -0.28959784 -1.4167664 1.1426958 -0.44555557 -0.47316512 -0.010612711 -0.56553054 0.29799932 0.04041015 0.45639515 0.416664 -0.3797522 0.8281508 -0.21290757 0.7409846 0.04913272 0.057501163 -0.33278704 0.85486114 0.30955428 -0.85687363 1.0084991 0.6114608 -0.4756196 -0.36049366 -0.30204272 0.18214506 0.48413137 -0.6492312 0.69152594 -0.276151 1.2739781 -0.1919696 -0.66790915 -0.7553679 -0.12190525 0.52192706 0.29134104 -0.25974378 0.07432771 0.8860215 -1.09896 0.1861223 0.67149055 0.28359014 1.6220785 0.7050818 -0.12036149 -0.33486727 -0.045151323 0.31338856 0.775138 0.27148688 1.1470898 -0.33128372 -0.24742706 -0.5169752 0.6283263 0.5198423 0.30884257 -0.37832743 -0.10424557 -0.1939399 0.6042483 0.40683287 -0.68615556 1.3612441 0.5610629 -0.18656544 1.2834003 0.38918954 -0.7105135 0.94778323 0.8909724 0.76993525 0.32892284 -0.91215193 0.19366947 -0.15239523 -1.0285449 0.31998372 0.0766683 -0.9424121 -0.14733621 0.84595805 -0.15373567 1.305997 -0.106964216 0.32716578 0.17568785 0.68876517 -0.36154816 0.3747701 -0.2913869 -0.4228204 0.8168404 -1.230809 -0.21329795 -0.031896234 -1.0642881 -0.64093477 1.0515901 -0.4245292 -1.0743403 0.39782232 -0.20288704 0.0021768585 1.2694561 0.9025574 0.42418593 0.6343747 0.23664092 -0.9560425 0.2061731 -0.6104096 0.052324608 0.27743262 -0.6214314 -0.56424844 0.22170782 -1.024433 0.27855217 0.42803338 0.67802 -0.39452857 -0.27003452 0.1475544 0.3017688 1.5398285 0.85783607 -0.6474327 0.4395185 1.5815368 0.31916755 -0.36188155 -0.54447895 -1.231198 -1.4008901 -0.03488636 1.2594204 -0.05757658 -0.46719494 0.054062888 0.13357216 0.7324367 1.1634891 0.0470801 1.1043545 -0.29300243 0.7246107 -0.2616942 -0.117171295 0.8063692 0.6436595 0.08932072	Cyanate is a pseudohalide anion and an organonitrogen compound. It has a role as a human metabolite. It is a conjugate base of an isocyanic acid and a cyanic acid.
11022444	0.688474 0.5583152 -0.14090794 1.2063922 -2.2670748 1.3559166 -1.0164936 -0.65615857 -0.90573406 2.4910576 1.687552 -0.14966348 2.5794597 -0.9414121 0.41111702 -2.4269068 0.057985425 -0.22353813 -3.3110898 1.677133 -0.111857906 1.4580209 -1.7137756 -1.137514 -2.0916584 0.22767201 -1.5418873 0.9579757 -1.1390357 -3.1710906 -1.8171574 -0.6712605 0.43593872 1.9714632 2.1486022 -1.4545826 -0.7543323 1.6603849 2.4263763 -0.3770479 -0.7328547 -1.311591 -0.042123422 0.35877642 -0.80163586 -0.0848231 1.3623129 -1.9426126 -2.9383364 -1.9525218 3.1018007 -1.1793475 1.3356847 1.7175981 0.5241279 0.23496547 -0.40842396 -0.90278125 -0.87361294 -0.52043337 0.019206094 -0.92177826 -0.75374776 1.6164098 0.4947865 1.6888999 0.6130001 -0.38006827 -0.1274055 -0.66781956 0.27691203 1.6662433 -1.6385696 -0.48991358 -2.2154667 0.02969487 -1.3559911 0.05402036 0.7869951 1.8233161 -0.45467454 -0.43727043 -1.1873409 3.5822499 -1.3903443 -1.9463693 0.6654061 0.27800214 1.7949561 0.46626315 -0.013316415 -1.1698908 -1.0243037 -0.47565362 -0.74550766 0.19236328 1.9849561 -2.4508343 -0.052143708 1.0920109 2.176829 0.71201366 -0.30955178 0.30633947 -0.8312733 0.54929036 1.8522657 -0.8336376 -0.46862447 1.8683949 -0.99990064 1.3848705 0.21674183 -1.2560953 0.8092736 2.0157323 -0.85196394 -1.3076911 0.8523005 0.6118701 0.8955438 -1.9931589 -0.2665102 -0.39342293 0.054991946 -1.380802 1.226396 1.4083259 1.0759715 0.8747237 0.5955052 -3.0096893 -0.27519092 -0.4562257 -0.34916 -0.7043443 1.3547081 -1.4687328 0.5335764 -0.5165305 0.18978491 2.0131886 2.6138165 0.5561568 2.302516 -0.26799127 -2.2386642 2.4308412 0.3183759 -0.19178963 -0.14968939 -1.0665888 0.16461048 -0.008174896 0.7316617 1.3464943 -1.1323307 1.371819 -1.2182742 1.7364333 -0.021161743 0.8027373 0.39450213 1.8732147 0.7892496 -2.6638713 1.8880916 1.6162889 -0.7189716 0.293137 -1.0903587 0.6676824 0.40039697 -1.0825511 1.8191453 -0.88916516 1.9616717 -0.43997675 0.18812525 -1.6549404 0.031941578 0.9967704 0.24903122 -1.6611258 -0.2541426 1.0986736 -3.3572326 0.5017007 1.6724118 1.3545132 2.7731144 2.6470199 -1.3509884 0.12026114 -1.011255 0.047399893 1.8267121 0.15790008 2.4941328 -0.4455435 0.35470378 -0.87979966 1.8351545 0.95003533 1.0866307 -0.9681271 -0.2953454 -0.8896532 1.1533358 0.38981068 -2.145052 2.8454454 0.963569 -1.0290784 2.822217 0.18694188 -1.1915975 2.28757 1.905954 1.9575938 1.563166 -2.041656 0.87305665 -0.22430241 -2.4420729 0.29615256 0.35201544 -2.2944891 0.15726894 1.6469092 0.021969035 3.3221195 0.76892436 0.5644423 0.5986096 0.035733856 -0.78099585 0.7716626 -0.45411497 -0.5983648 2.315723 -3.5179749 -0.35149044 -0.18422413 -1.6591864 -0.4199624 1.856496 -0.58270735 -2.409732 0.5960855 -0.85148406 0.28319907 3.1398885 2.1358433 0.5087881 0.7552191 1.1332421 -2.738569 0.52850527 -1.4628516 0.0474564 0.8833359 -1.317843 -1.9767615 -0.4592632 -1.6783284 0.6012741 0.34755197 2.0191195 0.02725469 -0.7226801 -0.05649262 1.0233688 4.4489784 2.5455508 -1.878104 2.3248236 3.0471582 0.23988657 -1.5544204 -1.1425866 -3.0206285 -3.7016888 0.8551197 2.538826 -0.4957507 -1.2751886 0.20908748 0.13451248 1.996052 2.8527331 1.1008162 1.6576318 -1.0189064 1.9509008 -0.68268615 -0.17715201 1.7509181 1.8977121 -0.3009755	Mercury difulminate is an organomercury compound that is the bis(N-oxide) of mercury(II) cyanide. It is a highly shock- and friction-sensitive explosive. It has a role as an explosive.
2733491	-3.4699755 10.771857 -7.651689 -19.489105 -2.5113723 -27.24567 -9.486634 6.0749826 -14.834406 10.00934 14.746085 -28.121614 -0.6219149 -3.7192297 -2.9481032 -13.066537 -0.3335272 -9.519854 -28.578665 8.930228 -20.339645 -10.407625 -8.589377 -16.280924 -9.97562 -0.98438233 10.328558 18.595085 -14.419654 -17.487638 2.0536208 -8.927671 -6.493259 18.068233 14.680472 11.159287 -8.485809 8.502398 -2.4996836 17.715246 -3.6461787 -3.94217 -7.6497254 -0.68921 -28.36349 -4.8387127 1.8136566 2.812532 -6.9461513 20.382242 14.481327 6.489256 6.4276104 11.264793 10.9733715 -0.099788554 4.5261884 3.290247 -6.6468887 -11.794909 2.9917715 -14.646945 18.959946 14.437935 -15.818661 14.193991 18.46531 12.340913 0.037843313 -0.9081768 5.434791 15.057071 -25.818062 -0.6592571 -12.39846 -4.8455267 -15.724132 2.692413 9.537191 25.461708 -20.910206 -7.9604964 -15.398084 21.600817 12.153571 -13.456371 -0.46085027 8.3435 23.2754 -1.3659638 -5.666754 3.1078959 -6.936062 9.803778 -4.3104134 5.9898458 2.4295678 -2.6283188 -8.736358 10.968138 7.338282 5.5282 -13.2135105 -7.464181 2.9894 -8.023069 -9.048419 1.952343 -2.0575564 15.039296 -23.156706 -8.660187 -18.483936 3.6943805 5.7457833 -7.299157 5.7772293 15.054647 3.5617268 20.889797 10.284448 1.3672729 -9.426382 -0.33611286 6.794041 -21.72 29.64701 28.728155 -0.64212906 6.3073454 31.26927 -2.7411122 -15.458964 21.35013 8.217759 -13.805339 -4.506753 -1.3716493 31.983147 1.510838 -8.322134 -11.019893 2.4838767 14.069929 24.053959 -28.451014 -8.154264 17.18806 -20.324566 -5.9139895 3.720505 -5.3159013 -11.256479 10.002893 1.1170406 -5.839646 11.781111 11.105038 20.820808 -8.073662 -22.239342 3.1431346 -8.961414 -16.475208 9.386187 -11.743988 25.896334 10.183313 -12.0884695 -4.052109 -7.579329 21.761602 5.072302 5.58467 -4.741835 -11.74738 28.958855 27.511194 -29.573692 -38.844685 11.856161 0.3336229 -11.290736 6.4767485 15.236713 9.584987 -7.3261585 3.3349352 14.149816 20.38429 22.24776 23.074245 6.8294034 -9.529052 -6.980569 1.423728 12.8491535 9.406322 7.9565034 -0.91344833 -11.071327 -14.036999 5.9454556 17.33056 -1.1263578 -4.603671 12.067429 9.531524 14.698906 10.3214035 -0.28615165 -1.1786547 0.96066433 -8.385659 2.4791412 9.558133 -10.40231 -2.702128 6.9858274 0.63077354 -2.982644 3.4623866 -11.655523 7.8923745 -25.3043 5.185242 -8.0964575 3.9737885 -20.582035 18.581911 -1.5965219 5.8432965 -19.850525 -5.2928915 11.818153 7.4944205 12.111038 -3.6499982 -6.595083 -3.0980487 3.3995976 6.705665 4.1968355 -4.8271875 6.384334 -3.279723 0.327633 -2.9869971 -9.429415 9.2899275 16.846748 5.826709 -1.3925428 14.872641 -6.256368 0.8832607 15.384462 -8.657705 3.9053502 2.1035304 8.384695 -14.097542 -5.7231107 -2.3431163 6.2564564 4.6855383 7.3222055 14.846448 16.087069 -3.9886522 -7.531995 -8.339922 1.6522077 11.160167 14.953336 -0.6160181 3.45859 7.4793267 2.2337463 -3.067155 -19.57877 0.88802767 -3.4559321 8.986484 24.521904 -2.8066726 1.505504 2.835161 11.138873 0.51956636 26.04206 -4.0360494 15.237413 -14.057331 -7.0360007 -19.93209 0.17336649 3.8230867 11.247465 8.600314	Leupeptin hemisulfate is a peptide sulfate salt obtained by combining leupeptin with 0.5 molar equivalents of sulfuric acid. It has a role as a calpain inhibitor, a cathepsin B inhibitor, an EC 3.4.21.4 (trypsin) inhibitor and a serine protease inhibitor.
24755487	12.469933 24.906784 2.5280802 -9.235848 2.4450688 -32.100136 -6.056663 14.985908 8.392018 21.286688 19.375647 -21.59831 -3.6382277 18.033215 6.914359 -5.176458 16.35409 -5.140064 -41.708 20.986338 -27.864107 -25.91293 -27.851088 -17.391855 -26.391111 9.832032 7.051722 32.774624 -7.568045 -19.666397 1.8420514 3.3850887 0.9262743 22.82356 31.58902 6.5944223 1.0286642 21.59738 -6.2711368 3.3534222 -18.72083 2.086945 4.9993796 -7.2962255 -21.308691 -2.5967073 10.253057 0.5264308 -3.5081146 17.107304 24.32316 -5.4798203 16.8414 7.9867926 21.508224 0.39444518 3.2827494 7.0841155 -9.188469 -13.555906 10.084434 -19.727415 10.0253935 28.003017 -10.115802 -3.3978844 8.844835 7.3427534 7.2005663 -1.2455264 -5.6816797 11.519222 -27.779533 9.38978 3.286417 -3.2553983 -21.973162 18.074106 8.75367 10.531135 -12.245127 -10.026328 -2.6775017 17.328255 4.4574904 -11.557345 18.830109 2.0307271 28.792803 -14.638362 0.31040424 -4.208387 3.0273345 5.9686303 -9.230807 5.5602016 12.906313 -1.0874202 1.3005167 0.016967006 11.595286 1.5666165 -20.434443 -0.93753755 6.7733235 1.6843596 -8.688302 -5.907399 -0.2948102 30.24452 -26.837702 -2.696551 -4.911873 -2.508171 21.291037 -10.999367 -3.6856558 3.1252072 19.769253 21.053751 20.298067 2.8408427 -30.592659 -2.2373364 16.922346 -31.46945 38.94086 19.3685 -10.81013 26.100317 17.089785 3.7497697 -28.179325 22.159021 34.313885 1.3222158 13.637102 4.292223 35.22027 22.759193 -8.758355 -3.7274141 6.174466 20.683771 28.127289 -25.772472 -14.112254 31.80377 -28.551287 4.707176 12.922487 -1.2554728 -30.019186 6.614005 -1.9938174 2.3472855 27.110746 25.133884 30.06754 -14.901994 -21.764757 1.8830211 -29.177462 -13.90201 -5.3912125 -13.778487 40.511124 14.153632 -21.58114 -6.3599434 4.271429 15.973349 13.452588 -3.9134471 -2.3855855 -10.507569 25.344748 20.765276 -5.83627 -3.2447803 -1.7489591 3.6480727 -12.985938 -0.41033688 20.201 2.4803994 -0.89704555 -7.2113485 6.415203 2.6927953 23.054543 18.943817 8.105385 -12.690256 -2.083388 11.401229 8.960852 -2.4344606 0.18920366 2.4979048 -2.9293997 -7.308093 19.293886 23.179005 7.737563 8.130575 5.9127874 -3.8185883 14.1247835 19.681713 6.4426847 1.1705884 -8.024205 -1.293972 1.0048851 16.650026 -3.741933 5.060959 11.379207 -2.1933115 0.23034146 -16.07468 -11.233555 9.3855095 -16.389214 -18.589146 -12.760575 3.8311546 0.7339985 5.7623425 0.80468726 10.868907 -3.6020465 -3.6124809 1.9470967 5.3336935 22.33138 -2.9936833 -3.9845111 -13.828535 -1.3177688 -0.46258715 -4.5897174 -2.4307435 7.480332 -1.8736751 -1.566553 -4.933101 -6.8013325 -7.912753 18.01611 8.85591 2.2623892 4.695106 -2.4275336 16.813087 8.618588 -25.506783 -5.29245 3.1044335 -9.758501 -6.661472 -8.55951 -1.110945 2.6114514 -6.503572 11.371674 0.51470387 14.773874 -7.2415705 -1.6759396 2.7104356 8.359678 1.5663447 32.30253 5.1092124 -3.623842 -16.485184 -2.0765235 -4.6974297 -5.259218 -10.383179 -5.7737184 1.4441036 13.306328 -19.521572 -12.867389 -9.112237 18.978466 -1.9560161 16.102938 -6.8189917 28.058788 -7.306083 -3.4050138 -30.73134 -1.8928192 5.1429467 8.899863 11.594973	3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a bile acid metabolite, a human metabolite and a mouse metabolite. It derives from a 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid.
53262301	-6.4011364 17.02956 8.788145 -0.9976082 1.357647 -46.601185 5.485666 -2.2953968 28.824747 9.57127 -2.298417 -11.443148 -24.61346 19.26497 13.129147 -5.5563283 13.661727 -20.23157 -57.859505 26.619438 -14.121246 -35.380985 -25.367252 -10.3216505 -22.123774 6.045798 4.0868564 14.378675 4.6252193 -13.422526 5.8840947 -3.6578698 6.415019 20.426949 41.79622 -1.5228533 -12.204139 23.730734 4.0107584 -0.47685406 -26.792606 8.684394 -5.5437193 1.9201502 -6.2231092 -0.65429807 -2.8485122 15.886069 -1.3014916 49.805298 16.083553 -7.5957384 23.78452 1.2154026 36.43068 1.7545024 -10.367488 23.073908 -9.409961 -3.7213852 9.431867 -17.12777 1.2316808 13.451802 -13.852688 -1.0537119 9.570851 11.040291 -2.1275964 -19.095425 0.8439033 10.372355 -23.866257 11.320023 0.9780461 -16.208324 -40.121616 27.18702 -1.9771985 6.417019 -22.272228 -15.884125 -11.868581 6.946716 12.624665 -4.909859 21.055355 4.882925 17.532892 -8.649356 -3.3603024 -1.2292577 -1.7265229 6.294319 -4.197334 -11.942682 18.95071 7.8260384 2.1812983 -9.350553 22.821154 -3.3805468 -31.454824 -0.44618422 23.529762 11.175547 -2.1725008 3.090213 3.115777 10.409732 -17.476645 15.643141 10.647683 -5.068037 34.398964 -22.862448 -9.654621 11.874931 24.534605 18.011404 22.188318 8.404758 -26.474592 -8.7255745 14.486613 -46.892838 38.095215 17.624279 -30.741062 18.123335 -1.0544882 8.343103 -28.513662 38.479797 50.24463 11.4548 12.545416 -8.595715 33.90603 32.66353 -20.26151 -0.3447076 8.6149645 8.695203 50.296112 -14.94762 -18.733545 37.11886 -30.361935 5.224636 21.127697 10.159981 -21.778002 9.103947 -1.1656314 13.474199 43.14729 22.361355 45.01576 -11.092841 -42.014935 3.7446527 -19.105541 -0.21274506 13.29159 -5.320689 65.99416 17.960958 -25.152182 -1.2915127 19.399805 27.282515 17.646023 -4.889645 -7.8132887 1.9639153 27.229998 27.928982 -6.716899 -3.7960272 -26.656582 5.4470015 -23.231426 -0.29286584 1.6397041 -10.246629 7.201834 -18.933409 8.045262 -2.7394342 14.419539 12.790056 5.7719746 16.528572 3.0491765 16.31098 3.6295857 1.7174809 4.9883313 5.468573 3.6854131 -2.6486788 13.23487 32.108013 12.952705 -1.6415246 -7.0582504 2.1024773 -1.0885519 18.993315 4.903075 -6.5134945 -18.884928 -9.960896 -13.151314 19.310139 -3.2502131 1.5019126 9.8624935 -15.004384 -5.893255 -4.2538176 0.38728368 21.829786 -9.178114 -23.636612 -22.96797 6.3985705 12.266121 10.222386 0.8907331 6.204328 7.8119483 4.3152566 -6.676946 2.6362689 25.948954 -2.0875146 -32.59498 -14.840052 -8.957327 -3.7958548 -2.3849983 -4.6065493 20.267761 6.677919 4.2764316 -16.886185 -5.450618 -6.934043 8.035908 7.5297565 -16.169207 14.816748 16.381296 20.494953 -0.07602051 -34.48708 -15.190233 10.7192 -18.823942 -13.343858 5.6028266 -2.6213477 4.6565213 -9.1194515 16.558973 12.056572 23.15376 -3.6748219 2.6998303 -0.086058676 1.99991 1.3960252 35.701088 32.28207 -3.597419 -15.743265 16.556799 15.09485 1.240775 -8.1879015 5.054031 1.5882895 22.465986 -20.614603 -14.9182825 -10.994174 29.030172 8.4519415 8.943634 -13.690712 40.33269 -4.055164 9.52274 -33.890583 -5.647147 -10.017641 18.335955 8.120025	Beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp is a linear amino tetrasaccharide consisting of two galactosyl, one glucosamine, two fucose and one glucose residue (at the reducing end) linked as shown. It is an amino hexasaccharide and a glucosamine oligosaccharide.
8496	-1.7339318 3.2278411 -2.1824906 -1.4658768 -1.0768162 -5.3153048 -2.2394733 2.8947473 -0.9909404 1.2628655 1.4583609 -3.2675068 -0.24765846 1.7181461 2.2407343 -0.5681496 2.0669181 0.29988277 -3.9408739 3.3055465 -2.3637187 -2.6167784 0.00036577694 -4.570899 0.85613275 -0.6262427 -0.5652306 2.91499 -1.862579 -3.8285418 -1.0261769 -1.4822363 2.2893114 3.2771802 -0.119546115 4.1941543 1.7477965 1.5197194 0.5965426 2.0949707 -2.4810688 3.4094737 0.61559606 -2.706333 -1.1660489 -0.604979 3.2758558 -0.8556797 -1.888905 2.5110073 4.2454586 -0.1516414 1.1454855 2.500735 0.65330553 -0.99060446 -2.3913507 -2.8723943 -1.0162973 -0.16961414 0.6350443 -1.9753288 -0.03208997 1.1693034 -2.5079577 2.072565 0.48979226 0.3842268 -0.29213917 1.5722828 1.8817241 1.6035618 -1.979004 -0.13786462 -2.0309181 -1.8849512 -3.614716 1.641503 2.6342757 3.6193767 0.829864 -3.092237 0.52164364 0.46935552 -0.21013558 -1.5969093 -0.85757136 -0.04480172 2.4197686 -0.0074181557 -0.88214993 -2.3921525 0.12906517 2.253608 0.746042 0.042849824 1.2001399 -1.9877131 -4.355863 -0.9723396 -1.3766495 -2.1266234 -3.1091683 -1.5006123 1.3001146 -0.22248617 -1.0419071 -2.0767913 -0.122908354 1.097322 0.23613772 -1.743964 -2.2808847 -1.5754443 2.6339903 -1.8846774 2.9069686 2.212131 0.6252424 3.5104702 0.47357565 -1.0166051 -1.9268134 -1.4640639 3.2760658 -1.4957279 3.3429136 3.2134063 -0.6801189 0.66193587 2.7228363 2.3962877 -5.1949267 1.5311419 3.280478 1.9830623 -1.7414306 -2.2128742 3.3016713 3.5162592 -1.4623853 -0.5109128 -0.88949454 1.3844452 5.3264937 -4.904149 -1.6028943 1.4112815 -2.9958248 2.0476546 3.74198 -3.0950298 -5.2689743 1.0515862 0.9118462 0.2876171 3.8120713 0.032271773 1.7391797 -3.3783503 -1.942692 -1.1746712 -0.7726939 -1.182235 2.4260802 -3.1587915 5.7820425 1.7778969 -3.5438144 -1.6825879 0.677566 -1.0023396 3.6701157 0.007710047 0.92144954 -0.80501497 3.6837795 2.2586873 -2.3081384 -0.4628929 4.149318 -1.3699234 -4.248704 -0.018133432 1.6952581 0.7151066 -4.03259 1.0805441 -0.4183595 0.45371532 4.423332 -1.1968634 0.7402243 -0.19060233 -3.6669276 -1.263172 3.4090447 0.3678762 -0.24010935 -1.4371052 -2.3862412 -3.7051516 -0.13382 3.258292 -0.8334615 0.77190024 3.0609126 -1.63373 3.513577 2.8420336 -0.6046397 3.8877282 0.8922011 -0.5853198 4.345381 0.024161965 -2.6368449 0.29258195 2.2532225 -1.953491 0.7477819 -1.0799055 -5.4976377 -0.023486156 -3.97782 0.6822788 1.3636322 1.26299 0.18840396 -1.2203382 1.2575878 5.5384192 -0.58244073 -1.8324901 -0.940247 0.2419036 -1.0531856 0.08347611 -0.67554563 -0.8770826 -0.0765287 -1.644254 -2.4509282 1.3325301 -1.4510528 -3.75392 2.8180664 0.8925133 -3.1929417 0.5630355 3.4200158 3.2054796 1.31429 -0.37182212 -2.453087 0.45618224 2.8544114 -1.8763745 1.1722885 -3.4464571 -1.3082864 -2.2201114 -2.754221 0.78156126 -3.9930227 -0.9322337 0.5736972 0.3319362 0.46254465 0.42420155 0.40204176 0.033397153 1.7333448 5.6268196 4.8305984 -1.9203126 0.30984992 2.1846871 -1.2124581 0.21469566 -3.8021822 -1.7225306 -0.03578563 2.485713 1.5976062 -2.4726071 1.946035 -0.19461057 1.6441767 -0.5135185 2.674393 -0.44875327 3.1965272 -1.6806761 0.17184493 -3.209886 1.4601275 -0.8969406 2.529127 4.110119	Isophthalic acid is a benzenedicarboxylic acid that is benzene substituted by carboxy groups at position 1 and 3. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids. It is a conjugate acid of an isophthalate(1-).
135398630	1.719568 10.088089 0.6824344 -0.43578628 2.5743995 -13.47067 -3.3763132 7.1433578 7.967946 3.6478434 5.317927 -9.5621395 -4.0603275 10.829265 2.3858578 -3.7503407 2.0916793 -1.8157332 -18.225521 6.165205 -8.12663 -8.478304 -10.886183 -4.000108 -8.161774 0.99252224 -1.940114 5.1070557 -0.1925269 -6.874279 0.76465803 0.23884751 3.4611335 5.301322 11.62236 1.7939199 0.4445265 6.137359 2.0397806 -3.1944442 -5.21899 1.5986422 -2.381829 -2.961466 -5.7186522 1.3101143 3.1870067 1.5550511 0.19932035 4.202605 9.162211 -3.3148775 5.049675 5.047681 7.212646 -3.291781 -0.95038426 -3.017855 -6.17054 -3.7859316 1.5230778 -2.6693027 3.029204 2.9451547 -3.7882366 0.6005743 1.8293537 3.9803624 0.7209093 -0.782822 1.0620972 1.8053273 -8.087823 0.1879797 -1.6382393 0.015596062 -8.601747 7.564865 3.2046623 3.5318863 -2.7411487 -7.4664617 0.6156828 3.4027987 -1.2201205 0.031269893 8.212861 4.109153 5.0491934 -5.4489155 -2.793969 -2.0548596 1.863811 -0.9587674 -3.934897 0.33884484 6.041258 -0.310172 0.2512058 -0.70410275 2.3234622 0.81534433 -9.1964855 0.20053521 4.040233 -1.6625952 4.295457 -0.3325612 2.5426521 6.6859794 -6.794838 -1.135885 -1.3625765 -2.6295102 12.20279 -2.3568013 0.25867212 -0.652782 9.602303 6.261473 9.830212 -1.8083361 -15.831586 -1.7398157 6.782972 -8.890618 14.740448 5.4742374 -2.066816 8.294355 3.5707455 1.674511 -9.802449 8.64661 16.49727 2.8412566 6.706662 -1.2966442 10.796632 10.206758 1.228418 -3.4744592 2.7564259 7.050615 13.310978 -3.3549857 -3.2584724 13.269512 -9.978918 0.78076273 8.777504 1.9670202 -15.462396 -1.4752953 -1.8462965 2.6434965 12.024403 6.9492707 8.183447 -5.656186 -4.7230663 0.21660674 -11.658479 -3.8793597 3.5585647 -8.448805 17.253113 4.8221807 -5.6060295 -1.7104492 3.1859345 1.035351 8.418242 -6.1153116 2.001527 -1.9221898 6.749862 2.0384455 5.9883413 2.8663387 -3.1468117 0.27567455 -1.8846408 -4.098937 5.984818 -4.7310853 -0.048673265 -2.4897263 1.5729053 -4.285803 9.295642 2.7739472 0.0070009977 0.15559518 -5.2272415 3.3286676 -0.5761723 -4.0967436 -2.9766474 -1.3072816 -0.7922541 -5.5590515 5.533006 8.251238 3.7162104 3.664658 1.422935 -4.3601065 6.252364 6.017265 2.4499068 3.2841818 -1.4664605 5.7816153 -0.18696567 6.119002 2.7194438 4.8941145 1.955857 -2.6341765 -1.9650556 -12.899891 -4.128707 1.927677 -5.8015823 -8.262507 -1.7281055 -5.5937996 3.2083023 -4.2872105 -2.1255355 5.17648 0.28979406 0.7725923 -1.8758619 0.051024437 8.617218 -1.3137429 0.14763792 -2.3782313 1.9336525 -6.4220033 -4.4634023 -1.8009248 5.4205365 -0.30694747 2.3629193 -2.593923 0.26627317 -1.5149658 5.5350165 3.3979208 2.19634 1.7132607 0.9850578 6.6683197 -0.73198456 -11.579882 -3.2426455 -2.1957648 -2.8930032 -2.6619143 -1.3504703 3.0558405 -0.17347006 -1.9805143 1.5544304 1.7655188 1.8378758 0.21428514 1.5557258 4.6686554 4.635881 -1.6223613 11.122569 3.750273 4.496037 -6.187468 0.6749173 1.8990687 2.5482807 -6.2127614 -2.4219418 -0.018767655 4.4180255 -7.2721076 -1.7627578 -4.644895 3.4797587 -2.648282 3.129998 -1.0451483 8.932762 -3.676719 1.6699597 -5.646578 -2.9460368 1.3916842 0.5574018 3.1153767	Guanosine 5'-monophosphate(2-) is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of GMP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a guanosine 5'-monophosphate.
70680269	-7.523183 13.7335615 8.32449 -2.2245467 1.21892 -41.717377 5.4105544 -0.7668137 24.774569 10.37425 0.17247051 -10.296276 -19.34135 10.608587 10.6382065 -6.7009926 11.119919 -19.814547 -48.716072 23.782612 -12.23185 -32.56389 -24.549067 -11.149955 -17.484615 3.8942218 7.1814876 13.406822 2.8832412 -13.55743 5.6810236 -5.0525618 6.4454517 18.89872 34.310783 1.3111279 -11.506111 22.082756 6.228059 0.93855286 -21.987 9.755521 -3.7082753 2.337598 -7.030989 -0.17579773 -2.042584 16.221481 -2.863613 44.765976 15.954764 -6.8890867 22.1409 5.1875906 32.895016 -0.63892484 -7.8940887 21.773243 -7.969798 -5.9254208 10.412751 -15.223328 3.6234844 11.200453 -14.344326 1.0440624 10.97219 7.937023 -1.163152 -15.024091 1.9934378 9.973494 -24.04092 8.308701 -1.218164 -14.481352 -37.43713 22.597301 -0.80849373 4.9767303 -21.629183 -15.743416 -12.763576 6.804712 13.064553 -6.0290756 18.988935 6.140441 18.255632 -6.415596 -3.080436 0.7684877 -0.6388569 9.880016 -4.910014 -9.986413 18.95593 5.8083444 -0.47968817 -7.792314 21.299791 -1.5920149 -29.857887 -1.7523382 18.044323 7.7680807 -4.492283 2.4159982 3.8144083 12.518717 -16.552467 12.898466 6.6916785 -3.7913606 30.729055 -20.60331 -8.805723 12.497875 21.247864 18.15145 19.20802 7.5652704 -23.609066 -7.7899733 15.946191 -40.800316 35.787502 17.916903 -25.524109 18.036232 0.7966704 10.774082 -28.575788 37.338593 44.14576 8.783905 9.727503 -7.6694183 36.185104 29.358229 -17.319883 -1.1230011 7.609415 11.078517 47.313778 -18.812372 -15.935451 35.706528 -27.210272 4.1611094 17.34167 9.080025 -21.231087 9.560367 1.3693993 10.737673 39.444687 22.192413 43.451237 -9.118181 -40.651634 1.1102258 -20.31572 -1.8638669 13.024923 -6.285118 58.41176 17.297813 -25.489902 0.3519817 16.751493 23.947874 18.592548 -4.3336506 -7.26461 -0.23356242 30.434814 29.527615 -7.564702 -6.031486 -21.877636 4.904388 -20.655388 1.5335164 2.3243053 -7.146764 5.085766 -16.57293 8.320948 -1.1688495 14.968832 11.098106 5.8671627 13.966173 1.4986095 15.442863 4.5850606 2.442183 5.0444884 5.5698466 0.78339803 -4.3122206 11.452385 29.21009 10.50761 -2.3729672 -3.3225145 1.553128 -0.9263079 16.774334 4.001851 -5.9012885 -15.04629 -8.179359 -10.39269 18.471056 -5.947254 -0.35819265 10.900189 -11.648502 -4.387106 0.6318212 -3.3775759 20.959946 -9.597998 -19.33351 -20.285093 8.479167 7.9936028 12.502262 -1.0308934 5.3833685 4.085392 2.1976285 -4.251823 3.8404934 21.519716 -2.3426714 -30.25878 -13.237385 -5.3696694 -1.1214991 -0.07474053 -7.1034255 17.134846 4.775946 3.8879247 -14.779975 -6.6744537 -3.697881 8.036311 7.3498106 -13.154666 11.700001 12.450922 16.6774 0.83338815 -30.724178 -12.954346 7.3727093 -13.717609 -15.202342 5.140036 -3.7497702 4.329341 -8.704528 14.551867 13.803897 23.132317 -6.1561003 2.562567 1.026147 3.908732 3.3357022 32.28037 29.139603 -4.446677 -14.374502 16.254982 14.680813 -0.7821049 -4.4845805 6.119654 1.2568009 21.521975 -19.707516 -11.7966385 -6.9823713 26.057726 6.9582834 13.689556 -13.762057 37.06226 -3.9976678 9.512227 -33.77841 -6.047066 -7.259332 18.782822 8.726561	Alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino pentasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
5364752	1.3583808 2.660688 0.1156939 -0.979269 -1.1860162 -1.4067223 -2.3054528 0.12476377 -3.7571685 2.663993 4.5822825 -1.9628853 1.7528149 1.9313927 0.8948223 -1.7772068 2.5596797 1.3541368 -3.9906726 1.145815 -0.47679043 -1.0081222 0.06037811 -1.0789636 -2.3443449 0.2203338 1.210665 3.2843366 -0.81528336 -2.222039 -0.1302883 -1.19977 -1.3688014 1.51999 4.487569 2.4582736 0.46511793 0.7319524 0.84928405 1.0377362 0.5091073 -1.343071 -0.24857585 -0.47918612 -1.1219127 1.6354284 0.5552839 -0.23390415 -0.53303826 0.2885068 2.2186816 1.317502 1.1127402 0.9971165 -0.34755057 -0.191508 -1.7396255 -0.062486127 0.10557024 -0.93864214 0.4495417 -0.84940517 -0.64170504 2.161729 0.37395507 0.8064845 1.2048146 0.5560365 1.7678603 -3.1473079 1.7627456 -0.4821992 -1.0967511 -0.2819508 -0.095124885 0.22302516 -1.490062 2.197323 0.959236 1.316026 -0.42552227 0.28881818 0.22538035 2.9237962 0.4382126 -0.147195 -1.5939045 -1.4791598 2.3233302 -1.6676403 0.94019395 1.0592356 1.865856 -0.25198585 -0.8968095 0.5075965 -0.3127524 0.38463035 -0.06001146 0.27772468 1.0504162 -0.7173206 -1.2938879 0.07231183 -1.578768 1.5944824 -0.42122144 -0.00033783168 0.9964783 1.0701745 -1.6579075 -0.37050283 -3.117198 -2.0071707 -0.5248019 0.43119457 -1.8157928 2.5690236 1.2944503 1.862593 2.781835 -0.616276 1.9411907 0.09301556 2.5200036 -4.5415125 3.0646713 2.4390182 -0.9445089 1.9386411 1.807956 -1.2998708 -1.69799 1.1024832 1.3424716 -0.8281306 1.016184 -0.44748506 2.7148478 1.8962278 -0.083283596 -0.0061603785 0.6107353 1.1401393 1.7440741 -2.9933047 -1.2387779 1.967186 -1.395387 -1.4080937 -0.8952958 -0.6628083 -2.6769958 0.5492298 0.6985127 -1.0008498 -0.67732453 1.3685441 3.1825976 -0.7029794 -2.3984776 2.6772518 0.26884404 -0.9630179 2.7164822 0.46314648 0.2767551 2.8924608 -1.0273341 0.20246668 -0.050055742 3.3192039 -0.1822089 1.2385942 -0.7845524 0.9371003 2.4384515 0.51867855 -0.59645426 -0.65126854 0.51047134 0.6363205 -1.6763948 -0.5467413 0.96238315 -0.20394251 -1.8555177 -0.20385727 0.08160681 0.63883334 0.6477255 2.3824577 1.299352 -0.40098143 1.501294 1.5347627 2.2363489 -0.028775975 1.5103805 1.2540708 0.88196194 0.55277884 0.16489878 0.009379715 0.30063808 -0.35355878 0.37607846 -1.3347973 1.4420892 -0.66233784 -0.8027885 1.2274398 2.6627808 -1.6904777 1.3407097 -1.4894867 1.1549293 -2.1721869 0.59545416 -0.78639466 -0.55818933 2.4774818 -1.6258588 0.55967194 -2.2162077 1.4720672 -1.6589197 -0.8086195 -0.9138598 0.81971157 0.98560953 0.5339415 0.85628945 -1.2257556 1.0012019 -0.32705334 0.5645091 -1.9456573 -1.7522597 -2.5895479 -1.7309098 -0.5549692 0.61300796 -0.84493923 -0.68221587 1.6979125 -0.80724525 0.8020528 -1.1532706 2.5708828 1.4804213 0.8758266 0.3565117 0.28270233 1.1235809 -1.6473354 2.298576 0.37646225 -1.907205 -1.6473982 1.0605513 -1.3626509 -1.9635706 -1.5897225 -0.57823575 1.0511249 2.6770883 -0.15013401 2.3007753 0.17357017 -0.9045534 -1.5697347 0.033795998 0.5772908 -1.0122497 2.1948137 0.55738 1.9037971 2.068724 -0.96427757 -2.9296799 2.2864537 -1.4146943 1.5276893 1.6771973 1.7761339 0.43511072 -0.7654115 1.6866089 2.4195051 0.8551283 0.69409645 0.77813494 -0.26135847 0.28595886 0.48186356 -0.6394489 0.7835097 0.4289696 0.48802614	2-pentenal is an enal consisting of pent-2-ene having an oxo group at the 1-position It is an enal and a monounsaturated fatty aldehyde.
688489	-3.67011 4.3138623 -1.5806358 -4.4902534 3.240739 -7.9929566 -6.941736 4.429588 -4.7177835 1.3061769 4.454123 -5.869155 3.389022 4.0465317 3.2584746 -2.1206205 -0.48524082 1.8068099 -9.61049 4.6368136 -7.106863 -1.6148372 -0.5399606 -5.747092 0.6808002 0.8373784 -1.6061393 4.9477262 -4.1629524 -5.7534714 -0.7282836 -2.1922524 3.5956984 2.1350732 -1.0870489 3.662419 2.9748328 2.576975 1.439218 2.9300106 -3.1649585 1.0951438 0.52639353 -2.9163668 -4.365576 -2.1209183 6.623289 -2.2909265 -2.5506334 2.989544 5.845289 1.0810591 2.8646371 2.4878 -1.0955098 -2.5878923 -1.2960771 -3.5510895 -5.419793 -1.0092063 -2.2897167 -0.84203345 2.6472182 1.7088813 -3.578484 3.0817215 -0.5627324 0.5144346 -1.626164 1.8654178 -0.26546657 5.0253215 -3.375062 -0.30004203 -3.7056172 1.863378 -4.359259 2.0836768 4.3417454 8.406197 0.8181349 -1.567803 1.5097429 1.6690125 -0.8811486 -0.7257009 4.0962505 -0.5779408 5.5663414 -1.1627471 -3.305709 -4.9897113 -2.5084481 1.6858182 0.4785334 1.4959013 -0.5268794 0.7968421 -8.176357 0.10567396 -2.918633 -0.73600584 -3.6028626 -3.3462307 2.6098638 -2.3860736 1.9840024 -5.116603 0.75364125 2.2805812 -2.974828 -6.306929 -4.3484683 -1.3430876 5.7035985 -3.254696 5.8254714 2.6234252 2.99454 5.9221168 1.3893538 -2.440472 -6.424676 -0.5895858 8.791192 -6.038528 5.778977 7.541959 2.416513 0.6847379 7.88625 1.269509 -7.0494976 1.8998572 7.6248875 2.686503 -3.5920463 -7.0762725 3.8697603 5.431957 -0.6405574 -0.99410796 2.0203052 5.3981647 10.143447 -7.993815 -0.7667695 2.0037847 -8.6657505 1.7083917 9.270918 -3.046408 -11.808479 0.9237108 -1.9474568 -0.7593838 4.3038874 -0.096025795 1.65209 -7.857436 -0.7285912 0.027658075 -5.1043916 -4.3882165 5.3501124 -7.088002 9.4865055 2.7322931 -1.9433571 -3.4900234 -3.4725294 -2.0658607 5.7647324 -1.9864645 4.072599 -4.93032 6.0471306 0.64194596 -6.626885 -3.8483217 9.003337 -1.5963728 -4.538705 -0.9572559 7.7151885 0.6766945 -7.346947 2.6694667 -1.890387 1.2379558 12.191516 -0.0838196 -0.3384799 -4.258341 -6.019425 -1.6426988 1.9951912 -0.21597141 -1.0856968 -4.1663675 1.6761734 -11.503672 3.1201677 1.2962008 -0.79331756 3.15806 2.577421 -0.44020587 8.029636 5.3547907 0.87698376 7.880269 2.0778751 3.6645534 5.486908 3.0133739 -4.147121 4.555831 -0.56445044 -1.9477217 2.8516605 -7.6658745 -7.6987357 -3.224676 -8.255572 1.3326733 4.148868 -3.5906022 -0.07274453 -2.097668 -1.2940607 9.458662 0.25424796 -4.391306 -0.77424425 1.5999987 -0.7375215 1.1073521 3.5198135 -0.28422758 2.3296854 -4.2910137 -3.8634987 -1.0158979 0.4957236 -2.9680252 3.478955 0.025956536 -5.0030084 3.460867 3.5842323 6.682862 3.5249639 0.060633436 -6.9207087 2.373774 5.963949 -6.054888 1.4560944 -4.8853884 -1.9658122 -3.0965402 -4.163743 3.9215431 -4.9468155 -0.7880083 -0.7105796 2.4914117 2.9256318 2.9572253 0.5760561 -0.5089425 2.1985595 8.508971 10.7699585 -6.5281367 3.749691 5.2015314 -1.0732231 -1.3045261 -5.824907 -7.4362326 -4.6305404 7.689491 5.766265 -4.188054 3.9467113 -0.9644144 4.138104 -3.3325758 5.745046 1.0678146 4.9353967 -3.3238084 0.57398975 -3.568023 1.2279006 0.8874956 1.7588158 3.2298355	L-histidine 2-naphthylamide is an L-histidine derivative that is the amide obtained by formal condensation of the carboxy group of L-histidine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-histidine derivative.
25246098	3.8625166 8.974974 0.63045883 -1.0699837 0.9060478 -12.317577 -3.5119407 5.536843 4.5581675 6.0596004 2.9365208 -6.3110332 -2.9721189 4.3032565 1.8557353 -4.3618627 2.5928712 -1.7315142 -12.046625 6.4661846 -5.2093086 -8.509657 -9.9787855 -3.5200336 -5.5647993 2.0586948 0.10686203 4.0664735 -1.9987967 -6.0413184 -0.52851254 -1.2311716 2.2106478 4.566721 8.610358 -0.38308418 0.09271589 5.605521 0.20240912 0.8070995 -8.366588 3.8318417 1.9973927 -1.4232695 -4.0355377 1.0666466 1.9407482 -0.61523783 -4.2423344 3.7264574 9.169577 -4.1246963 4.9308295 1.5555815 6.9803696 -1.4238204 -2.612471 -1.3994662 -5.39136 -2.169888 4.658179 -4.5537047 -0.118013114 3.8551779 -2.3984747 2.0356953 1.6484568 3.382394 -0.61318535 -1.6204201 1.570194 3.642077 -6.630643 0.9898894 -0.10558604 -2.3157766 -6.771633 4.0047355 0.6936335 3.4903634 -3.0330691 -6.2042317 -2.0131383 1.4520736 0.8952531 -2.398364 6.760698 1.9836733 4.6779876 -2.7876563 -1.430159 0.3972418 0.9432864 0.8510221 -4.231911 -0.68897784 5.211176 -1.2765336 -1.1053348 -1.8539983 4.69782 0.47251058 -8.448041 0.28550377 3.2443485 -0.9409909 2.7100441 -2.9954295 0.929212 4.675285 -3.0265458 0.19092731 0.15937197 0.11676693 11.125418 -2.3157642 0.9994098 -1.2662888 7.114915 4.188615 6.211785 -1.8394296 -10.051932 0.19312203 3.2762694 -9.786377 10.81874 5.6276917 -1.7419138 6.244276 4.3584504 3.0709832 -7.3318534 7.2480497 12.78714 2.7799394 6.4237847 0.66408116 8.074741 7.401702 1.0354006 -1.0266006 1.8394744 3.0236006 11.074769 -4.480985 -2.108164 10.854 -6.7875853 2.1960237 6.781772 0.83707076 -8.865015 -2.1150086 -0.42527413 3.1945593 9.538136 6.688693 7.4900413 -2.8734965 -7.7649803 0.18391329 -6.6916366 -2.2637641 3.5384245 -6.1288586 14.476595 3.474605 -8.4237995 -1.8605525 2.670938 3.9402907 6.5522313 -2.0593014 0.13830274 -1.0777607 5.7437363 4.867026 3.0248184 0.99210584 -2.3557236 1.4394033 -5.661902 -4.0456786 2.2609415 -3.98113 -0.60496557 -3.3805285 0.87676084 -0.9472227 6.3109612 3.861524 0.8662752 2.411193 -4.874413 3.396141 2.7802887 -1.3112109 -1.5712825 1.017728 -2.9898784 -5.863592 3.1692276 8.311767 3.5504246 1.5957726 2.1530054 -0.9679345 4.468745 7.5637927 1.4475458 0.6158429 -2.6991265 -0.4786207 -1.5513017 3.1251464 -0.88946056 1.3157101 4.7303696 -3.310051 -0.31024224 -5.1249647 -2.8474522 2.370458 -3.8143306 -5.836076 -4.167045 -2.9439704 0.7590227 -0.9672627 0.26611233 3.8344095 1.1213918 -0.46531764 -0.66409016 1.0069093 6.937865 -2.2921686 -1.9546463 -3.5840807 0.24428973 -3.1603067 -3.8057876 -0.56338525 2.9899597 -2.4038208 1.2019913 -0.83731604 -0.41512632 -2.6252456 4.7644944 2.9227986 -0.34672785 2.5208106 2.9640586 7.561765 1.0743506 -9.080482 -2.4391305 -1.9170406 -3.0977101 -3.0782025 -1.3572758 -1.2901624 0.37250987 -2.8317769 1.8183662 2.3497362 2.8774002 -0.34435016 -0.07007522 3.023695 4.217322 -0.35091457 7.5089836 3.5617723 2.163127 -4.604069 -0.17322516 2.4574409 2.0688803 -4.874899 -2.739514 -1.0837795 3.6503646 -6.9155617 -1.576601 -3.3367565 2.5675583 -0.562065 3.0504062 -1.3858887 7.3000865 -0.99659026 2.887053 -6.8936057 -0.57840574 0.14859816 2.8271847 5.5681353	NMNH(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of NMNH; major species at pH 7.3. It derives from a NMN(+). It is a conjugate base of a NMNH.
25229571	7.287361 21.59782 5.378526 -10.667784 8.978768 -27.361036 -3.4873908 19.646421 2.1790159 14.918164 17.64182 -19.790703 -0.1851418 5.0999427 4.030072 -10.693227 6.217695 3.3434358 -38.228436 13.287888 -22.708122 -20.862587 -18.54926 -25.811775 -16.837034 13.090372 4.7526026 22.880287 -11.15992 -17.37952 0.33622515 -3.794428 3.7186987 19.349525 22.229704 11.919366 -0.11769956 29.58752 -1.1560214 9.254691 -14.533913 -5.4791636 -5.1106367 -9.00266 -26.169254 -0.3463758 5.052692 2.3318374 -2.747234 14.695639 24.657015 2.3210287 15.762869 15.327265 21.411135 -10.27616 3.8153164 -2.2642741 -6.878004 -14.656615 2.7023804 -19.804766 11.860911 24.95572 -0.7002845 -0.7667925 4.403473 1.2603213 7.790655 2.9655201 0.59785753 5.982032 -23.649567 13.958954 -1.75828 2.733531 -18.63681 12.901173 6.309841 7.269906 -13.21978 -11.585976 -0.6498135 14.136315 3.9451923 -2.942168 14.23263 8.688741 23.986868 -14.655699 -2.5215526 3.913541 11.88878 3.6484694 -5.439806 -1.8223311 15.792693 -3.653228 9.757959 8.782422 13.946452 12.261337 -15.443385 -2.4602678 -7.9289827 1.3944398 2.9050474 0.6954846 10.328882 28.677622 -20.518188 0.7746363 -17.938595 -3.401916 14.6414585 -3.5065556 -3.0200615 5.0010977 16.718992 20.41598 25.23165 1.6017605 -30.556494 -1.7292452 13.493764 -31.441769 33.208187 21.797789 -2.583912 24.842714 21.340246 -4.707288 -20.677265 22.92315 31.708364 -1.3433721 11.427691 2.7464736 36.670815 16.004408 -6.3754177 -4.183362 4.4186554 20.338123 34.763508 -33.34742 -11.11916 33.635033 -29.11079 5.548571 18.97006 0.49234134 -27.486103 5.946803 -12.444902 9.153201 24.44168 27.814844 34.464844 -12.63793 -21.429983 2.6190672 -26.507626 -15.142282 13.959355 -10.155665 33.97307 18.878433 -19.008411 3.2303176 9.631413 17.841072 11.87921 -5.582996 -0.30012774 -6.650582 34.436718 12.993258 -11.801369 -13.774498 3.2434254 -1.9816911 -10.568379 -0.81859946 21.264044 5.569652 -4.2046523 -3.9600132 6.196767 5.1364517 17.685621 20.399452 1.4051083 -5.3517847 -6.1497226 8.557797 3.4058104 2.2926328 1.371165 -1.2843801 -14.484672 -11.610859 14.946532 18.204945 3.8932166 -3.3929343 3.1274335 -2.8840973 11.344249 13.767001 1.2142624 3.6221173 5.034222 -3.8778787 1.9940737 11.390881 -12.068069 6.3226047 18.801033 -4.148425 -6.2384133 -3.0260358 -12.449567 11.913027 -29.652454 -7.7610316 -9.52515 2.4479256 -3.8463 3.4523737 -0.28682092 13.593185 -12.197915 -8.812212 -0.8305884 2.6663342 25.940626 -3.323186 -7.086453 -3.7416995 5.524344 -2.2212143 0.5015405 -6.4600897 14.035639 -0.17223775 3.7523837 -10.936664 -6.922692 3.9624817 18.94438 7.1837616 3.548436 1.9433125 -2.046815 6.010291 8.824266 -25.821154 -10.565373 -6.823088 -2.3217278 -14.618111 -4.695176 -5.8995075 10.52915 -4.1247725 8.910349 -3.0013986 14.042597 -9.2081 -4.6007 3.0184164 14.754751 0.29243523 21.415867 13.744424 -7.6476154 -16.638292 4.7786994 -1.1412575 -2.7288294 -7.000191 -9.696344 -1.9071873 17.767132 -6.991491 2.0733624 -6.9899735 13.776636 -1.8119879 20.717463 -2.7382834 18.515676 -5.4110026 5.3117356 -22.887102 3.2933178 7.59534 10.1919155 11.908116	3-oxoicosanoyl-CoA is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoicosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a 3-oxoicosanoic acid. It is a conjugate acid of a 3-oxoicosanoyl-CoA(4-).
16061346	6.810522 7.570891 -1.531556 -4.7177787 -7.429623 -9.177062 -6.2834406 -1.6885929 -0.1354688 7.425571 9.244763 -10.9489 -2.9093258 12.518179 0.7478048 1.7088332 8.038741 -4.624819 -13.638272 8.003024 -12.010521 -9.454749 -8.762438 -3.2201378 -12.720489 3.6360803 2.0120275 18.90665 -0.81910694 -8.762264 4.0497904 0.8482456 -4.3130245 8.846514 16.09699 0.8091925 -2.6880164 4.2383738 -7.8666906 1.8908792 -6.8698645 0.8039998 8.482235 -1.7416673 -2.9704106 -2.742519 4.6787343 -0.34277362 -1.7133908 8.395023 8.198634 -3.2505763 4.932795 -1.6254157 3.6628194 7.282454 3.8909953 8.737305 -2.5130925 -2.0376854 5.425327 -11.885172 0.9938928 15.245434 -4.9153185 -2.8814757 5.399681 6.2021275 1.3447192 -5.292862 -6.4743767 6.9277196 -8.451115 -1.678648 2.6741807 -6.5458827 -5.009615 10.521519 4.3192163 7.32961 -5.032323 -1.0117793 -1.4957225 10.4845705 3.9704666 -11.806239 7.1557455 -4.3903337 16.80072 -5.5539184 3.5519571 -5.5518847 -4.329562 2.6573024 -2.6083899 9.5446825 -2.4610825 3.48353 -5.708829 -0.68141913 3.4075365 -9.350749 -9.173917 0.23888758 7.487724 2.1413288 -11.650611 -4.091325 -8.320225 8.075049 -8.94812 -1.4535071 3.852384 -0.39123523 8.079646 -7.187907 -1.4920765 2.208289 7.118552 9.500165 3.413538 5.4143014 -6.0062795 -0.72396004 6.9930673 -12.145439 12.736896 8.2707205 -6.787623 6.777548 6.1655307 2.575438 -12.850516 2.3990974 8.65188 0.011694409 4.989161 4.3623466 11.201363 5.7754183 -8.472554 0.52272964 -0.3600241 5.59225 1.7072968 -7.564774 -6.4495277 6.516796 -4.6383157 -0.13689889 -5.0320697 -2.4419892 -10.330139 5.29551 7.233347 -3.434878 5.4651656 5.9537597 7.557342 -5.1519613 -7.544377 1.4023113 -6.66942 -6.868758 -12.340107 -1.4982938 11.637605 1.7518436 -3.303321 -2.3920715 -3.567389 7.6751814 1.0879275 1.2862484 -6.1781454 -3.5406146 2.1377256 12.502985 -5.207708 -3.0357 -3.845797 6.571933 -7.8645124 2.062532 6.6637883 0.28127384 -0.13839501 -0.897333 5.180591 6.4617786 8.009195 9.511723 5.831105 -9.512599 5.2165403 2.230709 6.61912 1.5177044 3.314491 3.7203414 5.9437346 5.38295 7.1397505 7.598464 6.5889716 6.2800703 2.5698373 -0.7602459 2.9872713 4.599232 3.7317896 -5.062998 -7.42536 -3.3285737 -0.5622324 6.11589 1.8822188 -3.2911286 -0.7638706 0.08103258 3.8902047 -7.6494713 -2.9444313 0.5112663 -0.66615164 -6.751452 -6.4355693 1.8411262 -3.6840942 10.552031 -0.5351583 0.42840493 3.8208 0.38858032 5.9836326 0.6949681 3.979644 1.3542675 -1.5148321 -9.647617 -8.240051 -0.15569964 -0.7893473 1.5787879 -2.4822683 1.5035194 -3.6261036 3.9805648 -3.8420205 -5.5007997 4.5965123 1.3804587 -1.1536024 6.81546 0.09693847 8.030741 5.472486 -3.4922817 -0.24128655 5.91411 -5.200172 2.7603161 -6.0772324 0.54582345 -4.717731 -1.5455096 3.1051269 -2.9770992 7.8806686 -1.9475899 -1.2220868 -5.1944475 -8.018566 3.9069095 12.1199875 0.35937002 -0.62189126 -3.4192462 -1.8140621 -7.489297 -8.826555 -2.9096673 1.4444414 4.1382885 4.310339 -7.8841166 -15.421178 -1.5027755 11.943419 5.4049134 3.3182952 -1.5011662 15.470169 -6.8175273 -6.0960655 -15.1850815 -2.9490635 -2.648172 1.7960256 5.3559237	6-deoxotyphasterol is typhasterol in which the oxygen atom of the keto group has been substituted by two hydrogen atoms. A member of a biosynthetic pathway to castasterone, it has been isolated from the primary roots of maize. It is a sterol, a brassinosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 3alpha-hydroxy steroid. It derives from a typhasterol.
76807	-0.49809283 2.3925138 -1.6588815 -5.77218 -2.0493746 -6.3293653 -0.48921216 1.6839855 -2.66775 -0.21115476 2.1898284 -7.7472715 -0.31435043 0.467201 -2.1267555 -2.2459524 -1.9921678 -2.9376614 -6.7614756 2.5062716 -6.4168334 -3.9759662 -2.0572643 -4.3281436 -3.1303391 -0.41404387 2.2739928 4.212935 -2.7563825 -4.6468205 1.9088236 -3.3934138 -1.9302408 4.353208 4.2228193 3.0488381 -1.267835 1.8601018 -1.9842904 5.201401 -0.6173355 -0.9621372 -2.142197 -1.7819734 -7.7324715 -1.1845572 0.44035673 1.7093656 -0.22066998 5.015027 4.3376827 1.4712899 0.1878752 2.8887882 2.1876037 -0.18507399 3.4892294 0.6552079 -1.2355827 -3.750312 -1.3592734 -5.5439143 6.028993 6.438126 -4.282019 3.1767714 5.318876 3.8914886 -0.68578273 -0.10339245 -0.056523204 5.412331 -6.7999997 -1.2420785 -3.1487744 -0.88520426 -3.4803488 1.0114386 1.8845748 6.2347813 -4.898416 0.35062203 -2.3017793 4.8625197 3.6680617 -4.060619 -0.19552583 2.0846672 6.1126447 -0.7967906 -2.4050472 -0.27208862 -1.1925488 1.7927464 -1.10057 4.013799 -0.13315386 1.5346711 -3.720727 2.647394 2.1279624 0.51871204 -1.9262425 -1.920366 0.020331793 -2.2670653 -3.07313 1.3805859 -2.2318861 2.6549783 -3.2712066 -4.723544 -5.333637 0.55232036 -0.44896275 -0.75223297 1.9407363 4.367568 1.5258406 4.822021 1.3530262 1.2085906 -3.0433633 1.3323798 0.7890286 -5.34577 7.187435 7.508963 -0.73817474 -0.34826922 9.098492 -0.717286 -5.2010684 4.1239147 3.1381366 -2.0941682 -2.150265 0.86462975 8.634581 -0.35402167 -2.5484731 -1.7527591 -1.4094265 3.358527 5.6840672 -8.676696 -2.2828348 3.0351703 -4.1758795 -0.7977257 -0.28098732 -2.3046849 -5.9220295 4.5370016 0.48153135 -1.8263221 2.3010066 3.4544315 3.8613048 -2.4535477 -4.254379 0.79660106 -1.924414 -5.655647 0.40898252 -3.7430787 7.209855 2.7232747 -2.1484866 -1.0652187 -2.672379 5.8471203 1.0617759 1.6888602 -2.0780826 -3.5046337 7.5631084 6.913873 -8.526777 -10.5010805 4.1656165 -1.0057147 -3.2120755 2.084593 4.7018027 2.8373253 -2.6253846 2.1986866 2.9112802 6.2420306 4.445905 5.7027936 1.7857301 -4.735207 -0.0022194237 -0.68443465 2.3554168 2.8190253 1.7147082 -0.44124743 -2.1858463 -1.0909019 0.72326213 3.936626 -0.89940935 -1.190422 4.1372786 0.5052272 3.9461038 1.955656 1.9072264 -1.8816794 -1.3263509 -0.6331031 0.09501548 2.531944 -3.4369702 -0.006697066 2.4659545 0.35755527 -1.3976952 1.0560887 -3.0308015 2.086965 -8.121904 0.811085 -2.7796073 2.5475104 -5.4065123 4.907396 1.3786817 3.5882983 -4.958655 -2.844003 4.1984334 0.54815054 2.8601446 -0.50016296 -1.5917661 -1.0205032 -0.81222486 3.1214159 1.7759035 -0.9150448 2.6215477 -1.424864 -1.7415984 -0.9206104 -3.8098626 0.27832687 4.4768124 2.3784513 -1.3347337 2.7970362 -2.5129251 -0.6942792 3.9759457 -0.9087071 1.2149024 2.040693 1.5388234 -2.9893203 -1.7382313 0.44834906 2.1587799 2.411812 3.2410328 1.9144299 3.7723615 -1.7938666 -0.31539202 -2.9164944 -0.26287624 2.730769 5.183829 -1.2583658 1.0753914 2.2148683 -1.2560992 -2.2957876 -6.0248384 1.1888654 -0.7838199 3.421481 6.1171846 -0.12856443 -0.73760825 1.516026 2.9787552 -0.05665432 7.6018763 0.15268865 4.2761583 -5.6894326 -3.31276 -6.1594415 -0.6451996 0.78390497 1.5282333 2.115287	Leu-Leu is a dipeptide formed from two L-leucine residues. It has a role as a human metabolite and a Mycoplasma genitalium metabolite. It derives from a L-leucine.
5461023	3.6297817 3.0697463 2.2328522 -8.894579 2.5651674 -5.009765 -2.5928564 7.7845173 -6.938729 3.898579 5.90959 -10.155965 1.2194872 -5.23069 -3.355429 -5.8819404 -3.2885704 6.9566336 -9.135211 -2.0476823 -7.175117 -4.2768188 0.0565847 -16.767462 -1.9802873 10.814935 0.73525923 9.357756 -6.925905 -6.0356665 0.5024506 -6.888534 -0.22762834 6.9459934 7.0170197 6.5512414 -6.9508758 18.088385 -3.0011477 10.499073 -3.5380304 -12.341508 0.03626527 -1.797534 -11.939873 -0.23585168 -3.9210448 3.5241618 -0.9795585 7.1824794 8.682718 4.526733 7.2807584 7.716001 5.664471 -9.241152 2.6561525 -2.9561474 1.2095305 -2.982298 -2.3625658 -13.04889 0.28137052 14.59711 8.767894 0.31643108 -1.9032346 -1.8898934 3.9142978 -3.1572056 -0.40395978 -3.3301857 -4.9631886 7.022725 -3.0872633 0.013167366 0.1825516 5.86722 0.7246991 0.8377819 -8.196483 -3.41514 0.41978323 7.944591 2.612669 -0.036792688 3.7074325 4.3354325 12.840068 -6.693603 3.1454413 9.826549 6.601339 -1.7607315 0.7461282 -1.7276493 1.7146215 -0.49751416 6.713526 10.0928955 6.7145624 5.8524394 -5.795287 -0.53382933 -11.975648 7.2640224 2.990594 1.7602234 5.1683717 11.007564 -5.3313885 8.812889 -9.386696 -1.6637878 1.8844677 -1.3924341 -0.14764649 3.646118 7.4271283 11.634929 14.79447 4.5277057 -9.329678 -1.1620948 3.6672268 -16.88041 7.1509504 11.919158 2.892897 6.421234 14.162345 -10.055707 -4.096264 4.3071737 7.1737394 -2.839802 7.0874314 3.5108395 16.052675 -2.0958915 -8.572312 2.0556724 0.57923377 6.4070377 13.147145 -17.688128 -6.5387692 13.267923 -8.9475765 1.9871066 4.1195498 -0.11799353 -7.501067 2.8367398 -7.375275 4.7488966 7.4342985 12.263343 16.988194 0.3694283 -11.879363 3.0176077 -7.14682 -9.436364 9.451684 1.1315763 5.8254333 11.913926 -5.266745 9.43854 4.794938 9.917877 -2.1959307 1.2075702 -2.7331486 -1.2494068 15.662819 5.517976 -15.022701 -16.651783 2.5379877 2.0303254 -5.215436 1.8400385 8.797024 5.4189863 -3.100442 1.160342 6.6029797 12.144631 3.32417 15.593879 -4.831714 -0.19425575 -2.6051137 1.9230947 0.27583894 9.218599 6.830116 1.455973 -9.886263 -1.4853369 4.313007 4.8745475 1.5271478 -10.983997 1.5021554 0.938317 -0.15213919 0.81630087 -6.074207 -1.4349761 6.923591 -11.835908 1.2429446 -2.6376176 -10.245118 -2.779995 10.092809 -4.2606587 -4.172393 6.724483 -6.768689 5.638119 -22.534637 2.4133139 -5.10054 -0.31920284 -9.034691 9.346559 -1.2525159 2.0974321 -7.8239136 -5.2586184 0.7642806 0.8993128 14.200407 0.5313817 -4.057081 2.9795704 -0.6624228 -4.7590227 3.8254774 -3.0705674 4.0710955 4.2480807 4.299236 -2.640426 -5.130064 8.790151 7.51093 -1.9017277 -2.2440188 2.897148 1.2751315 -3.271906 7.2339664 -9.568673 -8.890614 -6.481828 2.026547 -7.1701503 -0.10579392 -5.4914565 6.4740334 -0.09157246 -0.030749798 -9.688365 9.55755 -3.6166034 -7.632433 -4.7474065 3.3583581 4.295476 -0.5177983 12.819987 -4.6480703 -5.429045 8.097784 -6.162196 -6.935939 -2.290272 -4.271504 -4.755883 10.350767 4.977182 2.5289516 -0.4341456 7.383204 6.82087 11.479268 3.8096042 6.469817 0.6701333 4.0851417 -8.979834 7.7140546 -0.8577293 6.31083 6.74221	Cerotate is the conjugate base of cerotic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acid anion, a fatty acid anion 26:0 and an omega-methyl fatty acid anion. It is a conjugate base of a hexacosanoic acid.
86290099	5.039138 8.839781 4.706325 -17.017662 4.3995976 -10.411835 -6.207849 12.111916 -13.162472 6.924998 12.615201 -17.28235 2.140959 -7.395771 -3.5073888 -8.31455 -3.9156592 12.122433 -19.847782 -1.6720858 -12.094694 -8.079512 0.32675076 -28.098116 -5.0623436 17.669706 2.366578 16.674387 -12.295948 -10.681942 3.807454 -11.261859 -2.0637186 12.071455 14.756724 12.996733 -11.618986 29.448938 -5.6526327 15.557074 -4.478572 -21.314255 -1.2523521 -3.536312 -20.653294 -0.6913201 -6.424356 7.883699 -2.0987659 14.842938 14.657784 8.959081 12.830844 11.433313 10.0256 -15.93447 4.019881 -1.2518177 2.1074018 -7.463616 -4.101548 -23.27862 3.5037522 26.247044 13.7432375 1.0210941 -1.5179182 -2.7800627 5.6750383 -5.451178 -1.1183302 -4.786422 -8.965135 12.458505 -4.971786 1.5813813 -1.8307273 11.907928 2.3230758 2.717667 -15.813328 -3.6533027 1.8546028 15.879155 4.999202 -1.1260388 7.2070804 5.9845667 26.109415 -12.298107 6.351567 13.811461 11.685898 -3.1942458 2.5541492 -1.7775112 1.8407137 0.7548469 10.36126 17.445337 11.933356 10.578641 -10.615811 -1.4391382 -17.429873 11.029122 2.9455037 5.9873357 8.46139 18.917606 -11.084088 12.263574 -16.928202 -4.3840785 3.4586704 -3.2584941 -5.1561146 9.45404 13.107502 21.34443 25.04743 9.176818 -14.912962 -0.3430494 9.431855 -31.070154 14.690523 23.20453 2.2689466 12.814108 24.391827 -14.673171 -7.687109 8.94524 14.381137 -7.194 9.915471 5.2533193 28.319412 -2.6211548 -14.367229 3.0143695 3.2111368 11.257374 23.61468 -32.178497 -11.532794 23.462448 -18.067148 2.3366318 7.0513563 -1.0418336 -13.735764 7.178665 -12.362009 7.4210296 11.560206 22.194843 31.12334 -1.3967313 -20.225586 5.011415 -12.166955 -16.195374 17.160557 4.093629 12.274597 19.300663 -8.983174 15.856681 7.5756865 19.659267 -3.7175565 0.9214204 -6.254454 -1.4047948 29.786734 11.859859 -27.947105 -29.291012 2.0035052 3.4349256 -10.638574 3.8740938 15.935121 10.471841 -3.9125617 0.21767081 12.284455 20.245464 5.5562596 26.710056 -7.3606606 -1.9650675 -0.84954715 3.826229 1.67637 14.920154 12.35924 3.1467519 -12.929105 -2.2558882 7.3840756 6.8823447 4.4647512 -17.677206 1.2293594 0.032856792 0.627418 0.23544659 -8.511013 -1.7935534 12.191978 -19.962158 0.22806215 -1.415381 -15.260487 -3.9603755 17.898712 -8.670621 -7.2999387 13.140362 -10.166481 10.017064 -38.15631 5.2041306 -11.57178 0.271365 -14.721957 17.856283 -0.9378936 3.243646 -12.225182 -9.172969 1.9774522 -0.26935434 22.808113 1.6496195 -10.172207 2.396329 -2.3088763 -8.410902 8.000611 -6.1747847 8.516311 9.360023 4.635362 -6.7781353 -9.261313 17.762142 13.056818 -1.8607877 -2.1940022 5.7260656 3.648177 -8.542594 13.482568 -15.310306 -15.633138 -9.392711 3.636376 -12.421324 -1.7494386 -9.269373 12.053626 -0.5187797 2.9308467 -13.838049 17.382275 -7.321668 -11.62016 -8.971233 1.2512943 4.7604914 1.2517395 24.648916 -9.194079 -8.148994 16.299505 -9.331356 -11.598434 -1.2167934 -6.100853 -3.9821782 19.827131 9.508781 2.5683017 -0.46084988 14.649513 13.171136 17.70659 5.1694508 12.897128 -0.77140903 7.281496 -15.283323 11.791809 -0.72228694 9.470805 10.260188	N-octacosanoylsphingosine is an N-acylsphingosine in which the ceramide N-acyl group is specified as octacosanoyl. It is a N-acylsphingosine and a N-(ultra-long-chain-acyl)-sphingoid base. It derives from an octacosanoic acid.
4294268	-1.1478589 2.70338 -1.4284409 -2.3311696 0.48168585 -3.5051234 -4.8113794 1.1611768 -0.49285084 -1.2622076 3.3740914 -2.4235754 -0.5850541 1.6685307 0.5265049 0.106907874 0.5445149 0.026009426 -6.018818 2.708655 -3.8363721 -2.8886251 0.63554394 -3.9545207 0.81311476 -0.12383753 -0.8583009 3.092784 0.0007636398 -3.0373917 -2.094825 -3.3562949 3.64677 3.4729464 -0.13039663 4.0927086 1.8957448 1.1986768 0.81811494 0.96140915 -3.0922136 -0.58206356 1.6993403 -3.3219988 -1.1313232 -1.0868475 3.7728224 -3.9052784 -1.7509423 1.4791613 4.159285 0.61686903 3.9317355 2.693511 1.1932492 1.5419159 -2.5735643 -2.6350355 -3.4225516 0.46911252 0.051002696 0.9215963 -0.44993168 1.4710659 -1.2571676 1.7580062 1.3348979 2.1653426 -1.1915419 1.8909711 1.6112313 3.308915 -0.3224025 -1.71067 -2.3998368 -0.61679876 -1.0641062 1.6819229 4.618324 4.137696 1.1261047 -3.1670415 0.040530667 -1.1454244 -0.46789867 -0.98950124 -1.2807214 1.6812396 3.4545846 0.40704918 -0.9605315 -2.7847672 -0.21068846 2.3533266 -0.3915012 1.8480561 -0.67115957 0.8907343 -4.8229823 -0.0499497 1.1106157 -1.9281213 -3.7774026 -1.8678236 1.1366994 -0.0009037405 -0.59286976 -1.9098854 0.5206393 1.0837859 -0.7774642 -3.5118697 -1.8737814 -1.7667556 2.6945798 -1.1290241 2.497063 0.8954417 -0.26784587 1.8438013 1.977526 -4.284787 -2.7362428 -1.6700425 2.3185194 -1.53147 2.784961 1.9427823 0.5772497 -0.12801237 2.4056082 -0.7643591 -5.2541738 3.3334715 3.7742043 2.8367853 -0.10525742 -2.0254905 2.3495297 1.9840579 0.75308156 -0.80757666 -0.6672436 0.16886377 3.9087372 -5.1789274 -1.4118968 2.2880585 -2.4212508 -0.16193622 2.9818141 -1.6094667 -4.16533 -0.44396704 1.4679937 -0.19573124 3.976183 -1.5554175 -1.962653 -2.5848207 -0.5238643 -0.75773025 -2.7265449 -0.8058939 1.8044217 -4.2512436 6.879266 2.1598575 -3.3030024 -0.65583813 -1.183278 -0.7631175 4.3440704 -1.4842901 2.6175644 -2.5887592 1.8075258 -1.1726675 -1.2469342 -0.35587808 3.8541915 0.8909116 -2.9176443 -1.2859298 2.1814644 -0.2146304 -5.010076 2.2425473 -0.95147485 0.22682652 5.699705 0.5936732 -0.45533922 -0.6566217 -3.97787 -1.5224094 1.8717811 -1.8265381 -1.5143652 -2.1213405 0.23675638 -4.874917 1.6591388 1.9023767 0.18844707 0.3999939 0.012067735 -1.0070384 3.17997 0.9829408 -3.1504989 3.6586485 1.9986523 0.7816105 4.0275445 -0.1336731 -2.9923358 -0.8739451 -1.2366471 -0.36266878 2.9173508 -4.4360642 -3.9681432 -0.8675615 -2.8099713 -0.14746208 2.8939676 -4.29465 0.8362189 -2.3582175 2.2429025 5.0303493 1.0396554 -0.45665824 -0.6777805 0.49744526 0.78156275 -0.21216698 -0.53896487 2.299218 0.56574255 -3.388765 -1.0345525 2.3285298 -1.4507827 -2.106277 3.845179 2.013581 -3.2392783 -0.11376103 1.8503362 2.663018 1.6424433 -1.5692225 -3.3386552 -1.1249665 2.6509638 -0.6385399 1.7175045 -3.7619178 0.18918067 -0.00506711 -1.8389571 2.0556946 -4.0782566 -1.3609407 -1.4557624 0.8203554 1.1716561 1.7806032 1.9755244 -1.6568263 1.9291869 5.793847 5.4258976 -3.8915057 2.3420773 3.270786 -2.304517 -0.24047935 -4.7064185 -3.5185544 -2.1552634 2.528892 0.7863438 0.36362445 2.5041602 -1.3752065 0.9769417 -1.5672542 2.4696906 2.421728 1.4877496 -3.2468743 2.7268727 -0.58798003 0.9555632 2.1222181 0.36063015 1.8488613	2,4-dichlorobenzoate is a chlorobenzoate obtained by deprotonation of the carboxy group of 2,4-dichlorobenzoic acid. It has a role as a bacterial metabolite. It derives from a benzoate. It is a conjugate base of a 2,4-dichlorobenzoic acid.
134820279	1.1309391 0.8429565 2.1918986 -4.528935 -2.3988254 -5.2584844 -0.21538574 4.3208556 -2.4486125 5.217637 2.7594051 -4.2209363 1.2374017 -3.0355775 -1.9698033 -4.406309 3.5357287 -1.0289418 -5.648153 0.87422884 -5.941956 -5.328989 -1.4440734 -7.32684 -2.8072138 2.4721293 3.7370374 5.6365504 -3.9991844 -5.923886 -1.8163056 -3.653482 0.85749406 6.104847 3.1738799 2.6660106 -0.23929957 4.838271 0.23372398 8.527674 -2.579667 -2.316311 0.5661602 -1.7051482 -6.9272366 0.71764195 0.41812962 1.7036188 -2.577999 4.3368855 4.0957084 1.5581156 3.6080647 3.2520084 3.9031525 1.8385904 2.791812 -0.965128 -1.089993 -2.6107175 1.9310669 -4.73442 3.8077848 4.198865 -1.2074568 1.8585767 3.4876065 0.9390335 2.0093386 0.2519337 0.9310625 3.241847 -7.1797423 1.5759656 -2.7115839 -0.43661603 -2.4911473 0.14861083 0.84707093 2.5391505 -4.3505216 -2.859461 -1.8930843 4.0960703 3.8057585 -1.8615111 1.3724382 4.8006597 3.6119392 0.5361086 -0.63107616 2.3920746 -0.1967402 2.9606628 -1.5392653 1.4479437 1.9874965 -0.13397105 -0.4750421 2.0294635 2.6361153 2.3759031 -2.2724543 -1.5789788 -2.5923045 -0.56775814 -1.1863532 1.0811023 0.8678683 6.38705 -4.459984 -1.3762608 -5.737653 -1.31919 0.6027391 -0.46686983 1.3861234 2.2855701 2.5035987 4.2258263 3.6912646 -0.5218153 -2.4666865 -1.842957 0.3285193 -5.6004643 6.4607596 7.271819 0.30154765 5.047007 7.3766108 -1.716312 -5.0211515 5.074043 3.848998 -0.24250123 -0.23061107 1.60496 10.16454 0.12698098 -3.5047743 -1.6003263 1.6145365 6.0394244 7.0580125 -8.757456 -1.9778758 4.9062915 -4.677188 1.6987846 0.71401066 -1.671078 -5.2067976 2.0870318 -1.3543574 0.27510285 4.488508 4.0972404 7.7738867 -1.5870985 -7.7420983 1.729472 -3.2242718 -6.037019 0.58885765 -3.7698867 7.4238677 5.497419 -5.519456 1.1929165 0.9055899 6.2687683 0.72794116 2.3634412 0.7123018 -3.7132998 8.402862 7.521361 -5.957575 -7.3178916 5.717721 -1.7362243 -4.0682817 2.7286417 3.567686 0.9909623 -3.0938025 2.0032618 1.9964515 4.3161826 5.914483 6.781283 1.2106413 -1.7100658 -1.27793 3.0978131 2.7651076 2.1052291 1.368539 0.097705625 -5.150293 -2.851027 2.40794 4.4780397 -2.6373916 -2.4232283 2.445757 1.804881 2.4997282 3.1282322 0.49728656 0.63134116 0.9579113 -1.9939579 3.0010376 2.4648244 -6.1658897 -1.3685882 4.093697 1.2735716 0.83403885 2.1516864 -4.595884 2.901342 -9.565204 -0.6232225 -2.0470595 1.7152357 -3.5496047 2.042087 1.1285549 1.8329599 -4.851674 -2.821238 1.5472834 2.750144 6.3573914 -1.4938222 -1.3217145 -0.7002132 2.6861029 1.7309111 -0.44440985 -1.5856066 2.1576982 -1.4939183 1.2036635 0.31679922 -3.4946573 1.7283168 6.017462 3.524819 -0.50649345 3.7683563 -2.229828 0.2825846 5.272702 -3.6923213 -0.26458442 -2.0792584 1.810995 -3.106956 -0.88334894 -1.7375062 2.6181247 0.8441417 2.2366567 1.0387889 6.186101 -2.3184242 -2.4372497 0.049235806 4.5283165 4.640137 4.837359 0.1714345 -2.277645 0.032652065 -1.5111598 -1.7907405 -5.397692 0.09638929 -3.5920036 -1.7744774 4.89677 -0.9028336 0.19468465 -1.7820123 4.0147886 0.62968844 9.828534 0.3111699 5.4619865 -2.8298173 -0.90317726 -7.117797 1.7168965 3.6713383 5.238144 3.0511806	N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutaminate is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine.
135453756	3.5549984 9.963556 -4.9780555 -7.372833 0.5522056 -15.772865 -15.976358 12.400782 -8.359422 12.681005 23.230768 -20.922085 3.1395857 21.161871 14.41328 -16.689747 8.844434 3.797496 -24.826962 8.2500925 -11.307871 -12.149594 -5.2542157 -12.094487 -1.9049735 2.2301822 0.9383596 20.706724 -13.672442 -17.752792 -6.438472 -5.852233 -0.14423926 12.712574 6.8044815 13.801642 0.8685498 10.437225 -1.9942999 -0.24260873 -3.660511 -1.7614323 12.559627 -7.8766437 -8.075025 1.8697253 14.4321575 -8.975479 -4.383833 3.8700776 14.400945 0.17357022 12.4228735 13.484994 -7.844571 4.042125 -12.759969 -4.1796117 -5.591223 -5.6933775 8.361901 -5.278135 -7.8312235 5.60969 -4.119215 1.9312116 2.5655131 4.2706575 -2.311724 -0.5905551 9.206654 -7.306674 -7.202726 -2.166182 -3.5421906 -8.415822 -10.842996 20.995052 19.935118 21.621988 8.273099 -6.099907 -1.3993772 13.010592 -3.2299168 -1.6610765 -6.9717646 -3.7867684 22.381716 -6.3285804 0.27536115 -5.881626 -0.96378875 -1.7616413 0.98253834 8.190405 7.2074122 -0.3539853 -13.744449 7.170158 -8.237513 -11.024087 -15.172198 3.4949443 -0.569893 8.579119 -1.3951707 -11.521467 6.896171 8.302751 -17.054138 3.1146212 -10.268157 -14.449727 9.983892 0.10807294 1.0642858 1.3006366 1.4286486 27.767218 17.413315 -4.224842 -5.566434 -3.5366096 18.494522 -22.442247 18.132954 8.103786 1.7575094 10.985464 12.668791 -7.0198364 -12.348738 2.0530787 16.008923 5.1740212 4.388393 -6.8664255 13.373405 17.367765 -11.83474 3.1261654 2.6614466 3.974224 22.832312 -17.789467 -15.94935 10.120368 -9.262004 -2.8621807 13.106627 -16.320732 -21.288202 1.0960207 0.15120445 -3.9888456 3.5607862 5.154003 10.927571 -8.804113 -3.3481615 6.0093884 -11.082717 -3.4044507 13.134312 -2.4851701 18.03682 10.927265 -10.768129 -3.6876688 7.2526073 9.168816 8.490013 0.76484233 0.9169557 -0.8769151 15.462858 8.33856 -10.48052 -0.27771977 10.188696 7.7737584 -18.288465 -9.6485195 7.0550766 5.241775 -21.50405 12.266975 -1.4808645 4.0809383 19.544727 10.308089 2.2197602 -0.6904541 -4.1893997 -5.9775724 14.091729 -1.3519953 3.4551911 -0.09851318 2.245546 -19.539791 6.8124056 10.537353 -0.42285627 4.1971164 3.4391859 -10.461481 15.022443 5.893378 -8.00228 17.591595 5.52221 -3.1107423 14.130952 -5.3161235 -1.7124302 -2.8382 -1.4681442 -5.170609 3.9752448 -9.848164 -18.766186 -2.2643144 -14.39637 -4.435263 8.531068 -4.1873984 9.753546 -1.1322833 6.629723 21.940155 9.079841 -7.9714084 -0.15040684 -3.4427807 1.9897447 -2.2734396 -5.6714807 -13.2503605 -3.1246238 -12.674217 -13.291379 2.207871 -6.283764 0.8420975 15.420276 0.93245876 -12.782225 3.739512 6.6068873 16.950249 10.016373 -3.1498513 -8.433498 -4.862122 10.925975 -2.7395966 -3.9002907 -20.88023 4.815804 -12.0783205 -11.154491 6.843294 -11.050526 -2.0780666 4.8153176 3.3779173 5.3252673 7.1998973 4.1691585 -8.105905 3.8510191 28.527044 16.317406 -0.8315345 5.750945 15.994395 5.8265977 -8.448734 -22.041576 -7.263828 -10.305351 14.254167 18.296652 -5.68477 5.341766 0.8114339 19.150629 9.069253 15.185666 4.1993904 17.716198 -3.3451083 4.269172 -11.537192 3.0137677 5.0328717 11.867358 11.64004	DY-776 is an organic monosodium salt that has 3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-776(1-).
132472352	5.899729 10.386552 2.4309924 -7.5595846 -3.9389749 -8.160746 -8.119837 3.126355 -11.251067 8.093598 14.06809 -7.219669 4.889278 3.4613254 2.382987 -5.8257527 5.024036 5.544687 -15.705999 4.109528 -4.225185 -5.275467 -1.5155683 -9.725601 -7.324024 5.797114 5.8238974 12.265184 -5.4710407 -8.511163 -0.59635866 -6.4450445 -4.593256 5.669187 15.219905 8.017663 0.034752086 7.5084715 -0.55153096 6.018558 0.7403151 -7.906089 -0.9589366 -0.6645426 -7.893154 5.004034 -0.94691885 1.9904424 -3.8546844 2.82173 9.381792 6.295568 6.283682 6.335917 1.9696969 -4.5170207 -1.612902 1.602069 1.0755751 -5.574713 0.88524914 -8.776152 -1.1032333 10.448215 3.14066 0.5479525 4.197825 -0.40754637 4.9786553 -10.172375 7.000706 -0.30748835 -6.333374 0.5574336 -3.0677884 2.8994985 -5.5282826 7.7269864 3.365117 4.184069 -4.4028125 0.25537768 2.0917945 10.926919 2.404525 -2.071523 -2.8826897 -0.41459137 10.802384 -5.840434 3.5179143 2.6242251 7.40083 -2.226049 -2.1545355 2.4929564 -1.3878813 1.2894726 -0.93310326 3.6713011 5.961869 0.071914345 -6.5536356 -2.8813977 -6.3861995 5.2805376 -2.5129867 2.604745 4.516261 5.6166406 -5.163126 -0.6482922 -12.237894 -5.930293 -0.13520573 0.89219296 -8.61042 7.793388 6.7368937 10.382925 14.135273 -0.6076553 3.244878 2.4107642 8.883986 -17.895489 10.016759 13.384735 -4.8743963 8.690038 10.118514 -5.6623135 -5.334264 2.7397335 8.905775 -6.2510576 2.7780626 -0.5440008 13.828397 3.5007424 -2.629687 0.31971928 3.95466 6.1905837 9.762405 -16.040922 -3.9261167 8.772751 -6.9249406 -2.5172315 -2.094815 -2.3967068 -11.528698 3.3699455 0.36635846 -1.0866214 -0.35035825 9.634078 14.470283 -2.2240996 -11.450407 8.224682 0.16036163 -6.268102 10.060456 0.7907684 3.3435614 10.440399 -2.6904151 5.9940977 -1.1896832 11.306038 -1.2888118 3.071991 -2.981482 3.5563192 13.585081 4.5911508 -5.5305643 -6.882983 2.0974922 2.5103364 -8.500266 -0.37048998 6.4691315 2.574398 -5.6668434 -1.2933235 3.7023525 7.47305 3.709776 12.789089 1.4452175 -3.7471654 4.2360673 6.8183384 7.6513224 3.3469925 6.0725164 1.941161 1.7693746 3.1587684 2.2783992 -0.45143047 4.0196443 -5.2694216 0.8542895 -6.189583 5.109236 -3.2903037 -1.2067027 2.740297 7.9116087 -7.47458 4.5630646 -3.499505 0.5659896 -7.1135406 6.6128664 -3.927867 -2.775333 9.27677 -5.107104 3.8551464 -15.665512 4.442976 -7.986278 -0.8818341 -5.11219 6.783985 4.173523 2.6493273 0.21356978 -4.5334325 4.8799634 -3.4990926 7.2642617 -4.8642945 -7.6898375 -9.029914 -3.6861606 -2.5658672 1.7436328 -5.4458714 2.0250132 7.0894504 -4.1899147 0.4297341 -4.6258264 10.924361 9.165151 2.9624712 0.14918067 3.7554018 3.2514813 -6.3676434 10.323118 -1.0768787 -9.807723 -5.874924 6.193351 -6.552869 -3.8184252 -4.57484 1.5362781 4.2426624 9.416971 -3.067321 9.6232815 -3.1242173 -4.420397 -2.9181268 -0.2569633 2.5528684 0.10906112 13.455791 0.12151713 2.8134449 6.9350533 -4.56688 -8.32828 7.8307443 -4.2993097 3.135691 9.500642 7.1305776 0.29569727 -2.3885076 8.789265 8.381883 6.89173 3.0276506 5.078173 -2.9631083 1.6684918 -1.8155739 -0.1364522 3.2031016 3.6499069 2.4215455	16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoate is a docosanoid anion that is the conjugate base of 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoic acid.
46906063	-5.420631 21.498705 1.4167267 -38.82625 -3.5754712 -40.282253 -7.57597 15.023654 -21.11815 6.7056675 21.771643 -30.64152 2.5369484 -11.234463 -6.5104165 -20.943659 2.8930504 -6.3899336 -33.204018 20.7406 -38.590332 -23.38873 -7.778475 -35.959564 -16.267607 8.065437 25.235086 21.207548 -15.911357 -31.518364 -2.4092305 -17.410606 3.3018112 34.093624 9.375871 26.201443 4.33328 21.3589 -0.28696364 41.590122 -14.423852 0.43966907 -6.972992 -7.9708285 -45.057358 -6.760025 7.809044 8.265624 -12.537187 29.164707 30.749067 17.296175 7.544346 22.596058 21.856842 -2.7284358 20.53492 2.3560271 -4.968644 -10.3622 3.3189352 -17.850252 28.65011 16.906826 -23.257126 19.357498 24.790121 10.640547 5.04575 4.9814625 0.7924795 28.403067 -32.280323 3.1744792 -18.686289 -4.4962473 -22.759315 -2.8637738 11.492599 27.598568 -28.845024 -24.076208 -14.160703 24.254658 23.792616 -20.021793 0.6783056 19.834139 31.03877 1.298757 -8.33175 -5.123882 -2.8340836 23.791925 -1.4367815 8.328914 8.099199 -4.268617 -23.664648 10.489965 10.032574 6.0194187 -19.202728 -21.435957 -1.3588867 -10.559539 -18.400122 -0.66476166 -2.689028 32.21098 -30.087652 -22.344378 -29.86257 4.7910533 6.8063173 -12.982651 7.576086 27.006018 6.5076556 27.518595 16.616539 -6.744849 -21.226704 -6.625061 22.896925 -35.274334 46.434196 48.248817 -3.9161615 15.77979 46.788036 2.4501367 -36.208565 32.38594 28.521112 -6.616103 -14.545222 -9.781833 53.517174 0.35529628 -7.779717 -13.827965 9.15863 32.636898 42.812546 -54.701607 -8.474792 21.117388 -30.811907 0.8560577 12.860191 -12.024138 -26.95664 18.014376 -4.557329 -6.438138 31.066317 18.225414 33.851833 -20.908623 -42.174976 -0.17283219 -16.68228 -28.274725 11.385537 -29.146011 52.958298 16.97346 -27.39999 0.25489712 -11.624367 22.989752 16.398968 8.833899 1.7027767 -21.545992 54.104076 43.039772 -48.23295 -50.526283 35.438004 -7.695323 -23.00719 20.963474 29.525179 15.435481 -20.86699 11.055736 16.493887 28.565615 39.92992 27.713974 8.807212 -25.25092 -11.926311 -0.5182245 22.545446 15.404258 6.0793824 -4.68208 -20.314026 -18.916286 9.673332 27.281303 -8.49418 -10.082651 22.62177 14.532716 25.41799 21.828386 6.0372376 7.345514 7.127964 -6.2278495 19.662 17.741096 -37.759705 -0.03383082 14.569897 1.0483437 6.895138 10.729345 -28.825676 9.429273 -42.771378 6.5843954 -3.721855 16.849186 -26.746738 19.232683 4.412818 18.068546 -33.52152 -18.548477 12.90637 14.312257 17.439411 1.1783552 -6.718946 4.362591 16.22206 5.8104897 -4.5173965 -2.5323007 10.689108 -19.38672 2.7684293 -2.879788 -28.027067 12.114602 36.352238 19.787336 2.284078 14.68583 -21.9444 0.8104484 36.712955 -12.207177 9.771286 -10.591115 6.5881653 -26.864134 -12.170374 2.9620936 -0.9190094 4.0034246 11.571308 16.315062 28.928478 -16.917967 -5.0424495 -1.0223587 17.30328 24.937225 39.77255 -11.750637 -5.519765 7.441084 -11.797211 -4.899253 -31.982302 5.030684 -4.480515 18.639069 30.953533 0.8031295 3.2783115 1.5073006 17.858374 -8.34096 48.303955 -4.7501974 28.791174 -19.878937 -7.24767 -36.791412 5.1176314 4.597159 23.815762 17.728088	Ac-Asp-N(6)-[4-(trifluoromethyl)benzoyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
24775005	-1.0680571 8.229663 -4.119534 -4.7235317 3.4338877 -8.272408 -12.828263 4.3931313 -3.6469936 3.8978045 8.212061 -5.9930553 -1.5489463 13.938591 2.9240732 -0.6540812 9.32819 -0.4762761 -15.202806 8.950931 -12.513889 -3.0554633 -0.8079611 -10.284059 -3.2379625 -2.1024768 -0.80738926 10.909976 -1.7456282 -6.2591553 -0.4976105 1.9293371 5.113551 8.428551 2.58552 5.847979 8.354441 5.3178678 -2.290164 -2.303427 -5.8642344 3.7822466 3.2571828 -6.2834897 -4.2989073 -5.979337 11.196608 -6.6975093 1.3229413 5.1773305 10.097593 1.3711565 7.825661 1.1271633 -1.3855659 1.1512669 -2.5025241 -6.905333 -8.924591 -0.95916843 2.9030612 -0.22668591 -0.5290803 3.6468632 -2.3154306 3.4304304 0.56016237 2.4175787 0.28925514 3.6768231 -2.031028 4.1601233 -4.589232 1.689895 -4.380151 -2.762882 -6.1288986 9.168036 12.642356 8.538433 1.3976185 -4.36614 2.588867 3.2753286 1.3459734 -5.8744497 3.5657952 -2.8130467 14.259662 -4.872147 -7.8696074 -10.917286 -0.27530667 1.8991475 -0.81373894 3.2386882 1.6101257 -1.2252394 -6.704624 3.027147 0.17816615 -7.0158434 -5.19601 -2.669149 5.3609004 4.2792172 -0.40145588 -4.8436084 -0.7567806 7.014802 -7.0518093 -3.596603 -3.8856857 -4.976805 7.7144527 -9.329411 1.5041672 4.092562 4.139914 7.1679873 4.776028 -3.6657517 -8.197532 -2.7035303 10.958606 -11.711968 14.88389 8.714219 -1.0736058 5.3470755 8.04816 -0.89854753 -17.083979 9.752207 13.069985 7.1794586 -2.2618473 -6.8061523 3.9202585 9.7753725 -1.7929503 -0.74058 0.7907259 8.518849 13.727498 -12.073809 -5.8322344 9.213163 -12.136557 3.1928723 10.508583 -8.460707 -12.974959 5.8933687 -3.8973722 -4.5281754 7.086352 3.661834 3.3702867 -11.291153 -3.3379002 -2.139039 -9.728593 -2.3631866 3.4743073 -6.5420194 18.572634 6.5578628 -7.028541 -5.8340983 -1.7626646 -0.43747848 11.951111 -1.4354075 7.0551014 -9.251399 6.924414 1.9777299 -6.562878 2.9874418 11.522592 0.6217077 -6.636421 -2.521282 7.8842635 -1.136174 -11.741467 4.503527 -0.4077752 2.241691 16.080847 -1.6754984 -0.65504926 -5.8851748 -5.0717907 -4.9144487 2.0204804 -3.8259325 -1.600934 3.0959067 3.6969764 -9.84515 1.496709 5.684927 -0.63985926 5.5309143 -1.6686116 -4.0883913 9.093457 5.733832 -2.3667576 8.9096575 3.4725363 5.390582 8.266078 5.906326 -2.928755 4.6709948 -6.461653 -4.085381 6.397526 -14.207766 -11.417195 -7.6562843 -10.70894 -1.0263977 6.6923485 -4.8529286 3.9375045 -3.703414 0.9935273 15.374868 4.6715336 -5.390177 -2.7882206 3.336126 -2.8259091 3.2595553 1.1983176 -2.1811156 1.3636454 -6.9945593 -6.567089 3.3104286 -0.8229385 -3.2383232 9.563874 2.4342096 -9.931083 0.23067786 5.3992043 11.166505 11.556697 -0.6019534 -10.071162 2.1635776 7.1041546 -9.691316 1.4217545 -8.903646 -5.4629517 -0.20138146 -9.426791 2.9901583 -11.481487 -3.7958627 -2.5223753 1.0001352 3.3522959 6.7944694 4.688917 -3.1616168 4.5583262 9.284681 19.567106 -10.372714 2.5735772 4.426908 -2.0517218 -0.84333706 -14.625166 -9.128464 -8.631307 11.764076 4.6878405 -5.5291233 0.4569351 -6.442352 6.3139963 0.5272155 4.2590637 1.3090055 12.752585 -6.8519945 3.0605652 -11.770371 1.8461219 5.2563467 -0.6102506 7.350832	Sonidegib is a member of the classo of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxylic acid with the amino group of 6-(2,6-dimethylmorpholin-4-yl)pyridin-3-amine. Used (as its phosphate salt) for treatment of locally advanced basal cell carcinoma. It has a role as an antineoplastic agent, a SMO receptor antagonist and a Hedgehog signaling pathway inhibitor. It is a member of morpholines, an aminopyridine, a member of biphenyls, a member of benzamides, an aromatic ether, an organofluorine compound and a tertiary amino compound.
36688062	0.18758895 1.4366097 1.2853954 -2.609813 -1.39662 -4.054285 -0.3949689 2.5339751 -2.189063 2.7154727 3.8288388 -3.3679938 0.3505193 -0.9151292 -1.4463191 -2.2122352 -1.4980779 1.4542146 -2.834578 0.18192734 -3.9991686 -2.9695373 -2.9507167 -3.8001413 -1.1713929 2.5367572 1.5458122 2.719428 -0.9195925 -2.8552792 -0.93331873 -3.7550032 -0.31472823 2.4653986 3.8054578 2.528193 -0.30149874 2.7288632 0.2657429 3.933414 -1.086644 -4.513639 -0.25473705 -0.13489883 -3.0077438 2.4720635 0.66401005 0.6447699 -2.238419 2.174453 4.318233 0.17807662 2.6701996 1.5212325 1.7729836 -1.1807837 0.5078173 -1.0253915 -1.1135703 0.08796766 0.015089311 -1.6387959 0.7034228 2.554124 -1.1472616 2.0297666 1.1623812 -0.29994577 2.1772277 -1.8345072 1.1148422 1.5746951 -2.019494 0.15928045 -2.3532574 0.33170786 -1.8746288 0.4963172 -0.023702472 2.5971189 -2.8917518 -2.3352132 0.19807512 1.6644828 0.86082965 -1.8204565 1.0435188 2.2556012 0.4509385 0.9830822 -0.014583886 2.2225065 0.668173 -0.015704006 -2.4357557 0.4005479 0.19817321 -0.6191186 -0.52345383 -0.2388851 1.5235496 1.1379668 -2.388281 -1.8516752 -2.0698361 -0.13896698 -0.13250303 -0.7708313 0.79244137 1.5308679 -2.2494237 -1.3656361 -3.123871 0.31870717 1.5270927 -0.49834728 0.7134014 0.79191315 2.726197 2.5666332 3.8630455 0.3077832 -1.8188205 -1.1295938 0.3608728 -4.328476 3.6631994 4.608593 -0.6783146 0.024968356 4.135803 -0.78511703 -2.501272 0.996702 1.4559423 -0.30097947 1.4077538 -0.785 5.3947716 -0.33672687 -0.97109944 -0.26226723 1.6556082 4.186284 3.5139606 -3.3861744 0.34178507 2.9307234 -1.9705713 0.20323992 0.122926414 0.90376884 -4.3737803 -0.92455983 1.0080584 0.2583399 2.9978702 1.4286488 3.0776515 0.12656891 -4.040043 2.792449 -0.3021106 -3.2510676 1.676743 -3.1965525 1.8574023 2.0626435 -3.2033224 2.1555085 0.4008896 3.1431425 -0.25982592 -0.83440125 0.21583633 -1.3221354 4.3060675 1.4642239 -2.072849 -5.337478 2.9304292 0.59367996 -2.2006786 0.59410745 1.5492462 -0.28011993 -2.1361108 0.36855465 1.9843395 2.329126 2.6183922 5.649283 -0.11951192 -1.1408678 -2.9904668 1.6364627 0.62992996 1.695744 1.5165266 0.44571078 -3.716811 0.035330147 1.3571659 1.6120967 0.3018572 -0.7428441 1.4477626 0.6998672 1.6898752 1.5750563 -1.2079854 0.22725207 0.42265487 -2.1318326 0.9257196 -1.4075766 -1.8360362 -1.0644534 2.1448874 -0.63790035 -0.35541248 3.095001 -1.8179337 1.3971009 -4.860868 0.30217564 -1.5511892 -0.5008166 -3.1604552 2.777102 -0.9075601 1.6934214 -2.0335462 -1.0945363 2.363857 -0.89824677 2.9392946 -1.6024383 -0.34925243 0.21598005 0.7744186 0.06671818 -0.42648485 -1.452735 0.9400616 -0.7977514 -1.5263863 1.6130264 -2.9933937 3.0292122 2.985526 0.90034944 0.34679165 2.8850799 -0.20861274 -0.8385286 2.961748 -4.221557 0.9751607 -0.2309708 0.95749825 -2.0119662 0.38827667 -1.4409479 0.7435926 1.6241528 2.3867269 -0.13715133 4.549627 -0.51477945 -1.9798706 -0.16482367 1.1593347 2.0899706 2.515724 1.1101806 1.2734703 -0.0403751 -0.46523333 -2.1044505 -2.8080184 -0.14329065 -3.0039842 -0.8096081 3.7238345 0.22188962 -0.37946302 -0.14945231 2.8217769 1.6840168 4.396599 1.1028539 1.7579404 -1.8165727 -0.4695055 -1.7498169 -0.051619273 0.10356362 2.91238 1.0203984	L-allysine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-allysine; major species at pH 7.3. It is a tautomer of a L-allysine.
53356210	-1.8081388 5.742538 -0.10146234 -2.9051075 0.27739537 -8.139122 -7.6469164 -0.30095977 -3.3183386 4.6228843 12.957527 -10.636378 2.185162 13.383482 7.3140306 -0.48903143 5.5838056 0.9426717 -14.300019 7.765724 -2.960139 -3.9516332 0.5394634 -8.27832 -3.0311334 1.4525125 -0.1127827 13.540702 -2.739523 -2.8914464 3.3120816 -3.2404425 3.5862486 6.11517 5.067757 3.6671906 1.343866 5.2904973 0.5539255 -2.428632 -2.613118 2.0638227 -1.5279857 -7.852743 2.8271968 -6.8209405 7.2170024 -5.872348 2.4310277 6.7484264 7.344944 -2.3437479 4.9930425 3.8000884 1.4784696 0.66652274 -6.38844 -2.2402253 -3.679411 -2.8553147 -4.0483637 -3.294538 -4.292321 8.098181 2.0808322 -3.8397977 2.325161 0.6995403 2.6526425 -0.040953934 1.9844588 -0.14062923 -2.2193847 2.7149014 -1.4951208 -2.9931047 -10.125759 13.797435 8.355992 6.523173 0.19734526 -3.6313705 -0.16833737 -0.051805347 1.5534809 -1.9665169 -2.5299702 -4.063878 14.573465 -5.0826044 -1.8317314 -4.358777 2.6576989 -0.48185894 1.5973833 1.2621527 3.5481703 1.6801001 -1.3704293 -0.07576939 2.0734909 -7.848712 -8.455246 -2.2994807 2.437218 4.6486726 0.9153035 -7.7537475 4.009547 3.6826322 -5.2686048 -1.3926038 -6.500163 -3.5961633 8.182323 -3.583622 -0.73777467 0.77643573 2.9489017 6.899048 8.402297 0.040415324 -4.015542 -1.2525779 10.574015 -14.821778 9.366395 7.2925024 -5.4529076 5.6324596 4.016499 -0.57478887 -10.1027975 3.409546 11.521518 6.4755588 -0.3255957 -2.494599 6.4216704 9.610327 -5.957477 0.24386902 -1.2065128 3.2605615 12.053461 -12.10588 -3.0313354 3.7336183 -8.806912 3.6852236 6.9765334 -1.7357883 -15.4134245 3.8754776 -2.4049194 4.525455 7.417739 3.3917747 6.4458256 -8.983733 -8.612286 0.87876725 -3.01951 -3.6630301 10.610485 -1.5256089 11.509232 8.490316 -5.7284436 -2.6186783 2.041896 4.5364037 5.6531143 -2.0106187 1.2977135 -2.4128315 6.6037273 4.036964 -5.7476935 1.1004834 3.1629443 -0.22777519 -9.246463 -4.668674 5.188831 -2.8797123 -5.266681 0.6464371 0.6414527 1.6800245 2.0843124 0.28978127 1.8706492 0.68685365 -3.4129677 1.4454062 4.675211 -3.545016 1.3857126 1.3122331 3.560449 -5.470725 3.4637203 5.2356153 2.0489018 -1.1000365 -3.0852184 -3.11582 4.318451 3.453525 -3.603857 4.7688026 1.931947 -6.007594 3.471493 1.4724896 -0.3900451 2.7463734 2.1871514 -3.5669565 4.319439 -6.048986 -7.5503063 1.6653327 -9.230631 -2.2068267 3.6597376 -1.5064837 0.51986736 -3.3110325 6.3941255 10.01003 1.9908419 -4.5135202 -2.7061763 0.52117974 -0.059092343 0.45287117 -3.338063 -3.7076993 -0.24065243 -5.3125453 -2.3581269 -1.0988259 2.3109307 0.1027649 2.4791613 -0.8908365 -3.344019 3.0411735 1.813329 7.3576245 3.9632761 0.0138798505 -1.8617634 -1.6515734 3.5895 -8.16632 -1.8162861 -4.8832693 -1.7774074 -6.9313006 -5.323772 1.306936 -5.7310333 0.202071 0.18161005 0.8336979 2.2939715 3.793727 1.6688559 -5.33734 1.8635668 7.3305373 9.893868 0.68646157 4.37316 5.2733 5.6666903 -0.06393371 -11.898216 -5.1102424 -8.24359 7.377979 9.33311 -3.9221025 4.015118 -2.41038 8.5462265 2.4724994 0.040722564 1.6028168 10.368137 -1.6683537 5.2403173 -5.9961486 0.8077577 -2.2793765 2.2123551 7.556791	(+)-(7S,8R,7'E)-4-hydroxy-3,5'-dimethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9,9'-diol-9'-ethyl ether is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan and a member of guaiacols.
134692047	-11.01208 24.128157 4.721818 1.7627392 4.003875 -89.3553 7.6765594 5.5904446 40.844437 15.780807 8.337998 -23.20757 -37.619247 23.301565 29.733435 -21.614614 10.017817 -27.444967 -87.518684 47.73705 -38.299686 -48.7379 -32.75042 -23.041437 -27.848251 3.6965115 5.2773323 23.835257 -12.081716 -13.654882 -3.5634556 -0.827327 9.001734 45.114338 52.476555 11.1118 -20.571337 41.050163 5.2366743 -3.4757297 -36.240234 16.932114 -0.15532514 12.303026 -19.157843 -1.5500164 6.926096 12.1367855 -12.236523 77.16671 22.792482 2.641225 41.64938 17.2382 44.280098 16.140015 -27.679916 35.111732 -18.40576 -13.24254 23.609812 -24.868599 0.0049930736 17.636206 -36.81889 2.8110783 18.549131 18.264662 6.950272 -19.3326 10.195602 7.6900744 -29.116077 12.228821 -5.238635 -35.13876 -67.889 50.04837 11.168191 27.150932 -22.275911 -32.687096 -18.180622 18.928768 18.07814 -14.115207 8.435096 17.640978 30.515238 -9.035804 -2.4920156 -6.704203 -15.9668455 19.039572 -6.3434205 -17.08424 44.120014 -3.8379784 -1.8386207 -5.9522314 13.822896 -1.0844702 -55.19466 5.657421 32.565807 13.999454 -15.259393 -8.026979 8.129324 14.947497 -48.5025 22.256538 18.648438 -11.764271 45.240864 -27.630959 -9.786781 24.224094 29.754927 45.452213 41.27543 12.757477 -45.045162 -32.870373 34.159245 -62.384926 67.03988 19.535988 -42.379017 29.028688 4.3105693 5.4699097 -34.202427 61.221653 70.27561 13.527785 31.237112 -17.934788 49.884315 46.58573 -34.55802 -6.160795 12.233253 11.169484 87.1637 -24.727783 -34.661697 57.89397 -35.30513 3.7947273 38.877464 -0.8940748 -11.164018 -1.5524993 0.16233951 26.431023 64.6877 23.708729 63.397476 -11.137687 -60.788063 2.919903 -37.321945 12.376101 18.33828 -15.284092 99.880806 23.165478 -47.33737 -10.778407 37.784782 37.956116 34.335636 -6.856587 -12.7635765 8.622705 54.83044 51.939133 -12.805373 -8.387753 -34.575653 25.78506 -40.68644 2.6779397 9.163001 1.5692172 10.119821 -25.388866 18.94126 -1.560836 31.420746 26.277132 22.884163 31.61446 0.407079 11.586825 23.582186 4.673181 1.5525552 1.1011126 -9.471429 -22.803408 34.3254 58.354485 20.687023 7.39416 -6.800304 9.139708 3.7971594 39.94909 -4.7574916 -9.174115 -29.578661 -11.046779 -3.8656137 27.540785 -6.2073097 -11.559207 6.7962813 -22.60451 -20.896383 -7.5776467 -15.788109 33.90349 -11.772423 -44.457916 -30.750757 23.990984 20.00344 21.06959 0.025207002 27.167816 9.158881 10.507131 -7.0251117 7.466806 43.603653 -1.0782143 -57.32513 -23.381512 -10.408449 -9.355356 -6.78081 -1.1275928 16.447332 6.894416 22.933151 -33.335026 -16.368185 -13.312234 11.65254 17.121233 -17.742342 20.048521 9.184749 27.338629 5.2357388 -53.95014 -17.217657 12.527846 -19.73991 -23.75661 16.823137 2.532551 2.9118805 -28.097258 22.885933 23.582867 29.719267 2.8946347 4.5189724 -2.0236235 5.5941315 19.633774 61.65796 40.680424 -5.0086384 -28.363064 32.072044 13.217745 -8.818913 -13.739247 7.1266484 13.781239 49.476162 -42.16519 -7.3013206 -14.634105 54.188198 14.176832 36.47186 -36.294975 64.69872 -10.570119 7.8199377 -50.271812 -13.304421 -18.386726 42.5269 14.045659	HS_dp08_0004 is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR (aManR = 2,5-anhydro-D-mannitol). It is an amino octasaccharide, an oligosaccharide sulfate and a heparan sulfate octasaccharide.
129626831	3.457081 9.471141 -0.8055946 -4.073701 -1.4315966 -9.148854 -5.5849757 3.194426 -3.9258864 5.8636723 5.262773 -6.7411413 -1.0135369 4.951925 1.3737807 -2.5183566 4.2244105 1.5871973 -13.518147 5.9222975 -4.8351283 -7.1869907 -4.781041 -8.131416 -7.6248097 6.2858353 3.300837 10.991393 -2.6902862 -6.4052 0.8521052 -4.8347754 -1.4808396 7.934833 13.656709 4.251275 -0.9650826 8.036278 -3.3067768 1.725518 -2.6888695 -2.720201 0.83764625 0.38835523 -8.878214 -0.56604177 -1.2799008 2.6056972 -1.0773845 7.8853707 6.045208 1.0548211 6.84805 3.499952 4.773879 -3.2444715 -0.25670457 2.2603297 -0.8106908 -4.1509457 2.027412 -9.829301 1.3388678 11.658405 0.5460815 -1.5062311 3.6812615 1.0860907 3.1044712 -7.329432 2.2482224 3.3432858 -5.9626536 2.7932405 -0.18920398 1.2253913 -6.248562 8.234842 2.0278718 2.5406215 -7.0721083 -1.4418318 3.0517468 7.0976877 2.612171 -4.6801243 1.9981158 -0.34481758 9.925224 -5.823666 1.8530251 2.5753822 4.659812 -1.6911385 -1.9890008 1.1824898 -1.6486949 -0.6322218 -0.0065842867 -0.8431415 4.6152353 -0.46986723 -7.6149216 -4.183934 0.6692323 5.3433814 -3.4513056 1.6706012 0.5907048 6.6226983 -5.4242706 -0.83702034 -6.9509664 -3.022826 3.1016073 -2.191497 -5.062792 6.2587905 7.116417 7.8671107 8.680137 2.9869983 -3.1926615 0.8311988 6.985236 -15.215909 10.373621 10.466433 -8.067234 6.197493 8.225929 -1.8962327 -6.7147446 4.8494616 10.231331 -3.6341665 2.7608967 1.9939597 11.146123 3.3599725 -1.8589895 -0.73660386 2.0887263 7.101955 8.991489 -10.543295 -3.50389 8.575808 -8.307959 0.5711882 0.55991465 -1.5567775 -10.7035475 2.6220574 -1.3110375 0.27543324 5.653511 9.2602215 12.04257 -3.753803 -12.876293 3.315229 -2.4177327 -5.8361273 4.475501 -0.7321552 10.253699 7.654793 -5.8075595 2.938354 -0.47522953 8.581845 0.8363646 0.33561772 -2.9949987 0.9687731 10.749305 6.790154 -4.8747387 -5.2346716 -0.6105821 1.6343111 -9.246476 0.9317657 6.6397023 2.3134851 -2.8755984 -3.9458122 5.5227036 5.8722215 4.1136346 9.045687 -0.7677778 -1.4590721 1.9779043 5.667207 5.440753 2.982679 4.5245786 2.115529 0.48509315 0.62379897 2.4712136 4.3611445 5.519013 -3.672203 0.5890923 -5.1724734 2.6110735 -0.08712608 1.678882 0.5090344 1.8687658 -8.737126 1.0721073 0.30363977 -0.12431824 -5.1171284 4.256489 -5.3230796 -1.603511 2.7819638 -2.767462 5.4726377 -12.897884 0.061305195 -9.025498 2.0580544 -3.5885696 6.200977 2.9256194 0.055282265 1.0129253 -2.8005512 3.5552394 -1.2964498 9.7443905 -1.3486499 -8.299492 -7.143988 -2.8576615 -2.7852201 -0.114350244 -3.1025956 5.375587 2.1720748 -2.5520878 -2.9943576 -5.4371095 2.9588904 9.025484 2.4210262 -2.0098011 4.690636 3.3341513 -1.6201537 9.047219 -5.050106 -8.399109 -1.8608794 1.2084228 -4.4706383 -2.2593164 -2.9320045 1.8734736 1.2881786 6.448421 -3.3692944 8.105958 -2.4361782 -3.3132322 -1.310059 -0.13536853 -0.9657438 5.7998753 9.979379 -0.48912686 -1.7642335 3.8537602 -2.8081462 -6.1638584 3.0122535 0.5941398 2.6633372 6.828872 0.48450112 -4.832596 -2.7462468 8.297146 4.0106506 3.4012716 -0.48691428 9.355423 -3.5737612 0.96634275 -8.043269 2.4484117 -0.43275157 2.313167 4.1458807	18-hydroxythromboxane A2 is a thromboxane A that is thromboxane A2 carrying an additional hydroxy substituent at position 18. It has a role as a human xenobiotic metabolite. It is a thromboxanes A, a secondary allylic alcohol, an epoxy monocarboxylic acid and a diol. It derives from a thromboxane A2. It is a conjugate acid of a 18-hydroxythromboxane A2(1-).
64	-0.66291994 3.0598757 -1.508796 -0.6172557 0.27734143 -3.2394428 -4.3052897 -0.88038534 1.5544182 0.492904 0.53168404 -1.0917611 -0.7943113 3.9059355 1.2639146 1.1975856 2.0314891 -0.7714967 -7.0531754 3.7625268 -2.8741016 -4.7743826 -1.1229753 -1.1392485 -1.5394231 1.3185291 -0.72817993 3.006643 1.4403198 -1.9675164 -0.8719981 -1.9255564 2.4713533 3.2758229 2.759427 2.685005 0.63984597 1.6860075 0.24076928 0.2668737 -2.773845 -1.0654109 2.5105217 -1.6928873 0.09167838 -1.6758173 1.4842951 -2.647346 -1.381115 3.1000786 2.6987886 -0.57416296 4.429105 0.10669482 2.9464076 2.6149402 -3.1164918 0.49781623 -2.3508508 -0.08405359 1.2699068 -0.99341834 -0.11835185 2.8286777 -0.825194 0.8051667 0.75859416 3.8657954 -1.6293979 -0.27594486 0.7415701 2.9193437 -0.70926976 -0.9757037 -0.03417694 -1.9383976 -0.6301955 3.2831397 3.5058837 3.7612896 0.051307436 -1.326838 0.8579788 0.5286269 -0.015596449 -1.5461476 1.9480929 0.37714437 4.594405 -0.70981807 0.29546845 -1.1897047 0.1556651 1.2379016 -0.6309769 1.5489922 -0.41571206 2.238037 -3.0836053 -0.63665384 2.4148636 -1.336289 -4.3882575 -0.18210414 3.0836656 -0.04917355 -0.09399637 -0.0558573 -0.52122056 0.92509 -1.5569537 -1.4277151 0.55180645 -1.8363254 2.4276347 -1.9182479 0.7873125 1.2857339 0.9936786 1.5536802 2.2587826 -2.6032627 -3.2590697 -1.8064146 1.9659591 -2.6972375 3.1248868 1.2104547 -1.6114126 1.0927775 1.6187806 0.48727727 -4.009353 3.2271671 5.510814 2.5662515 1.2073376 -0.85041034 2.8541136 2.6870534 -0.21930832 0.36540702 0.09301079 -0.6999553 3.587602 -3.7256532 -2.405603 2.7134264 -3.3276205 -0.25596514 2.3886952 -0.9364868 -3.4088237 0.83016956 1.2193296 0.21297611 5.036632 0.30517507 -0.3700857 -1.3362811 -1.2261093 0.53264785 -2.474447 -0.43416095 0.41780818 -1.63356 6.5683613 1.2548065 -3.435766 -1.2370479 -0.24745716 1.3560436 3.2494516 -1.469387 1.180268 -1.9272393 1.582712 -0.63759667 -0.7544997 0.9978399 0.27681974 1.5003449 -2.7624087 -1.8838394 1.6064775 -1.0631853 -3.3170323 0.80503416 -0.0016012043 -0.35657635 3.748199 1.0676533 -0.3952469 0.099883094 -0.67992675 -0.08463578 1.714112 -2.2144926 -0.28581 -0.13100208 1.7010905 -3.5854926 1.6855748 1.5323651 0.8322879 0.66984624 -0.16646065 -1.0494138 2.3277192 1.1239481 -1.343955 3.4364614 0.8303381 -0.42995805 0.5041368 0.9185378 -2.3116136 -0.092713326 -0.49481663 -1.7905548 1.0940177 -3.9652555 -0.9995402 1.4120831 -0.68804896 -2.597798 -0.39077812 -3.2532685 1.9448924 -1.3873576 2.3414438 2.4596 3.408766 -0.15194193 -0.2557977 0.44714218 1.8153532 0.21357861 -2.2066004 0.11477582 -2.5104964 -2.538605 -0.879682 2.3428435 -0.617888 -0.8136673 1.6831057 0.12951711 -2.144532 -2.1985054 0.23293048 2.0801752 -0.6713107 0.46863547 0.18136874 -0.75466263 2.0008152 -1.3903772 0.86343116 0.18136966 -1.892345 0.72450835 -1.1946675 0.68641555 -2.5490952 -2.3243654 1.0180876 0.1894654 0.6110843 1.0512713 1.3294001 -1.0254861 -0.94717824 2.6280468 4.059238 -1.2655603 1.1395869 2.6525126 0.38301906 0.23334391 -3.1111119 -2.4666972 -0.03143558 2.094024 1.0835136 -1.0785425 -1.0088047 -0.65295196 1.021894 0.4730484 -0.531864 0.77756083 3.2237964 -1.5488827 1.3341906 -1.9482746 2.1878073 0.8211665 0.21401249 1.4231822	2,5-dichloro-2,5-cyclohexadiene-1,4-diol is a cyclohexadienediol that is cyclohexa-2,5-diene-1,4-diol in which positions 2 and 5 are substituted by chlorines. It has a role as a bacterial xenobiotic metabolite. It is an organochlorine compound, an organic hydroxy compound and a cyclohexadienediol.
70680333	-10.090005 19.355986 11.636302 -3.0415092 1.8295627 -57.818897 7.4591236 -0.87823176 34.46582 14.197095 0.23669386 -14.10644 -27.072445 15.124407 15.066291 -9.6455765 15.428809 -27.292768 -67.8601 33.251175 -17.064724 -44.760963 -34.05031 -15.355339 -24.635277 5.436479 9.723217 18.730497 3.9701357 -18.576973 7.8419065 -6.938685 8.791373 26.143404 47.9343 1.3855467 -15.885095 30.89596 8.364617 1.0428182 -30.636593 13.4861355 -5.3802543 3.1770983 -9.5633335 -0.3468782 -3.0082617 22.468296 -3.841531 62.1748 22.12618 -9.684821 30.681221 7.161342 45.75111 -0.8619028 -11.036427 30.055866 -11.355513 -8.095556 14.155016 -21.152319 4.561876 15.742647 -19.691029 1.1974561 15.041954 10.918482 -1.3288376 -20.902203 2.4341896 13.765878 -33.124657 11.8696995 -1.6459411 -20.08077 -52.141445 31.706919 -1.3066986 7.1297903 -29.965006 -21.598974 -17.48981 9.360673 18.18802 -8.245236 26.268608 8.636725 25.284824 -9.13031 -4.2299476 1.0443065 -0.9654181 13.317261 -6.853655 -14.320885 26.102026 7.977941 -0.42736125 -10.803007 29.64113 -2.2261539 -41.338963 -2.336945 24.964102 11.108622 -5.9454427 2.9075792 5.1975794 17.385283 -22.734081 18.181 9.444091 -5.1854515 42.82264 -28.389412 -12.454126 17.092855 29.669466 25.095297 26.912956 10.720519 -32.929077 -10.673462 22.163034 -57.246586 49.75052 24.650251 -35.443592 24.814754 1.0476265 14.3541 -39.421345 51.930157 61.390636 12.541933 13.631612 -10.67592 49.5635 40.804317 -24.375061 -1.5788623 10.493764 15.220964 65.779564 -25.993305 -21.990543 49.65645 -37.73379 5.9645643 24.224003 12.822811 -29.118217 13.026438 1.628059 15.333951 54.703884 31.056005 60.27492 -12.435618 -56.41344 1.486181 -28.106266 -2.2458625 18.1869 -8.626632 81.33507 23.920647 -35.303802 0.4326802 23.281431 33.124317 25.681105 -6.298197 -10.125558 -0.31635386 41.91776 40.628418 -10.421195 -8.469236 -30.562708 7.072849 -28.531252 2.0240698 3.2652059 -9.9531765 7.147121 -23.09549 11.622944 -1.684999 20.393482 15.424003 8.005923 19.644272 2.1268508 21.356134 6.1525726 3.105342 6.933885 7.89709 1.2520168 -5.9124446 15.993925 40.804832 14.908873 -3.338312 -5.038467 2.207817 -1.6087548 23.516273 5.384579 -8.522902 -21.176357 -11.7174635 -14.565515 25.615889 -8.033389 -0.5434669 14.994077 -16.206715 -6.293902 0.6366711 -4.281743 28.880856 -13.2998295 -26.95204 -28.361902 11.737215 11.422136 17.463339 -1.4540107 7.6188 6.0360465 2.8271906 -5.7793236 5.434781 30.284561 -3.3024693 -42.20479 -18.405142 -7.3479166 -1.5974364 0.2552582 -9.930286 23.8201 6.691787 5.370345 -20.77493 -9.119369 -5.139438 10.954912 10.060179 -18.238218 16.062128 17.343489 23.293112 0.9589494 -42.896683 -18.04004 10.281198 -19.19478 -21.11598 7.3066688 -5.3849015 6.258204 -12.382456 20.098898 19.207668 32.046112 -8.579279 3.6075397 1.4171718 5.376436 4.410561 45.08346 40.396126 -6.167454 -20.090729 22.612154 20.287596 -0.729152 -6.5333543 8.248578 1.8232236 29.90099 -27.318117 -16.489193 -9.858816 36.209324 9.43854 18.700888 -18.839693 51.34971 -5.4246497 13.542817 -46.52141 -8.55886 -10.263307 26.009342 11.936466	Alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino heptasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
5461127	-0.73755133 5.9055977 2.049625 -3.5939527 -3.9993598 -8.073073 -3.001716 1.4095504 -1.1417325 0.9571008 4.275244 -5.485976 -2.1883063 1.6329529 -0.96004885 -0.06269172 -1.81852 -1.4559795 -8.428244 3.2254274 -6.243507 -5.741585 -2.2435684 -4.5407677 -2.5354927 2.8769834 2.086359 2.6431973 -1.3538966 -5.8217607 0.49597102 -4.7629485 -1.5162569 3.1932514 4.348736 3.3550127 -1.7119427 3.5962493 -2.7613862 4.1714554 -3.8283393 -1.2683587 -1.213589 -1.273009 -2.3571117 1.8199569 -0.0609872 2.938162 -2.6403296 4.7733736 4.910096 1.2761664 1.7624667 1.8628772 3.422739 0.5998495 2.7958264 2.808306 -1.7950696 -1.3968005 0.044947933 -4.3606467 3.7448504 3.6237304 -1.3684734 0.15270616 3.737685 0.27890095 -1.9297242 0.25521916 1.7504934 4.712827 -3.2132304 -0.14913149 -3.9146621 -0.67751336 -3.2174952 0.636828 0.35404742 2.800734 -3.2666295 -3.9758153 -0.13188767 1.2989403 2.2012563 -4.309944 2.672321 4.121527 4.576778 1.1522841 -0.7247478 -3.2774951 -0.9761658 1.2683597 1.1668415 4.224789 0.39918995 1.1600609 -3.134036 0.52554137 3.7813594 -0.13596879 -3.773919 -4.2645473 0.39557785 -3.4965034 -3.5113392 4.4043837 -0.27721557 0.11779858 -1.4286283 -3.961936 -2.618464 -0.6537378 3.6081736 -1.6976838 -2.1410608 1.9041206 2.8438234 2.8259258 2.4780362 1.6872528 -5.4183984 -0.4597633 0.84751016 -2.013914 3.9220278 6.9292917 -2.3881154 0.528123 2.8449764 2.6652124 -4.1474333 2.1873932 5.3983326 -1.0882723 -1.0421495 -1.2630055 7.8993945 -0.4834613 -2.6552703 -0.8183965 0.29055643 3.952676 6.474294 -5.9621897 -0.1803252 2.448356 -0.31120348 0.8324163 0.6554496 0.5175376 -6.6253347 0.8155774 2.1741428 1.420038 4.533568 3.118112 4.2282534 -1.2428122 -3.981927 0.5634845 -0.90901595 -3.4560108 1.6372558 -0.81347066 6.739799 -0.81627035 -1.2359996 3.066918 -0.23143327 4.90455 1.7634184 -2.014622 -2.5082805 0.8911197 6.885453 6.3815346 -2.3104963 -6.4489264 -0.90140593 -1.1363851 -5.4821253 2.3507674 1.4367884 -0.90211356 -0.20236118 0.14567354 3.4651606 2.779579 3.0852404 4.790614 1.0410854 -1.0205151 0.24958329 2.2330992 2.1514096 1.6851352 -0.6661589 -2.0354805 -0.89270556 2.0812361 2.7517455 2.1186156 3.2068853 -0.72529113 -0.7861791 0.29824382 2.5517745 0.89296097 3.9132938 -1.4605448 -0.7604898 1.9772717 -0.42309543 2.5218768 -3.1310854 0.17001112 3.376801 -1.7681127 -0.8916507 0.6662976 0.13568805 3.0667033 -5.1385784 -1.0877287 -1.7033197 2.3093534 -3.674008 3.4242265 0.5274608 2.711215 -1.5446379 0.3555901 3.2446914 -4.1177244 1.8364997 -0.24426937 -3.3047762 -2.1158183 0.41006806 -0.5485218 0.9485808 -1.5345895 6.2173395 0.6662054 -2.4572468 -0.20028639 -1.4657344 2.0423846 4.191902 2.53725 -0.46139237 4.430628 -0.065336645 -1.4457237 2.1867833 -2.443497 -0.53732514 2.3728998 2.2193856 -2.7790995 0.30936602 -0.7664088 -0.15279593 1.7405618 2.3752568 0.3749521 4.6712484 -3.7575853 2.0825293 -0.50531363 -2.819142 0.9708447 6.5698028 5.1555243 -0.007617146 -3.2725215 -0.2839821 0.32028425 -0.7849775 0.4126425 -0.1185326 1.2074604 7.09174 -1.026209 -2.0196052 0.99882716 4.3713417 2.0350702 4.1295314 -0.5325073 6.0493903 -6.590703 -1.5407509 -5.7050653 -3.428945 0.589281 4.198063 2.0741014	D-galactonate is a galactonate compound having D-configuration. It has a role as a human metabolite. It is a conjugate base of a D-galactonic acid. It is an enantiomer of a L-galactonate.
439233	-0.298586 2.2735999 -2.3928494 -2.0610068 -1.9834172 -3.8504307 -0.9452878 1.8389874 -2.8134449 2.5647893 1.2220004 -5.1317487 0.87230927 -0.7987846 -0.5732472 -1.824774 1.3787372 -0.59971416 -5.540758 2.3226862 -1.88966 -2.3241699 -0.99269336 -4.0048623 -1.6452265 1.004009 0.91694 2.7065938 -2.6784265 -4.2834926 -2.0120604 -0.9265541 1.0901997 4.3628945 2.0278738 2.645039 -1.6321355 3.159175 0.9253816 4.462404 -2.2169807 0.70695376 -0.85762674 0.11763813 -4.6674304 0.64051145 -0.16137189 0.3180419 -2.357109 1.9825653 1.9757046 1.1251261 0.58402026 2.5656679 2.2073193 0.37506276 -0.57948196 0.07443802 -0.020654142 -1.834785 0.6565959 -3.4911804 2.0541315 3.587195 -2.6744874 1.9196633 2.4139585 1.3157139 0.91356355 0.11074847 2.9245238 3.1479514 -3.8136418 0.1270011 -1.8168014 -1.793542 -2.4346545 0.6711168 0.9443004 3.1459696 -2.9546156 -2.923969 -1.3976703 3.7841985 1.282909 -2.590958 -1.4420953 2.6424544 2.8641512 -0.111598656 -0.7763073 0.59424186 -0.039148152 2.2363448 -0.5296062 0.78727424 0.09197545 -2.5250962 -1.3824391 0.18318862 1.674244 0.31396085 -2.8599973 -2.4435942 -0.74730927 -0.2151231 -1.4452573 0.416355 -0.3851391 2.2095044 -1.7994223 -0.13334447 -3.513938 -0.60587007 -0.06968903 -1.0271379 0.94114566 2.0347993 0.58423895 3.298381 1.2390926 -0.235143 -1.5692443 -0.9845578 0.08292402 -1.8217679 3.7338383 4.737553 -1.6200731 0.51027 3.5103369 -0.5035544 -2.0834975 1.5399637 2.1668682 -1.5175775 -0.73990357 0.16787085 6.6529827 -0.6433563 -1.162787 -0.29992273 0.7658461 2.994459 4.8635435 -5.105973 -2.68242 3.029829 -2.4649873 1.0030025 0.48366627 -1.499798 -3.3134472 0.8157412 0.66067594 0.98982435 3.9252915 3.1868184 3.8085334 -0.39622805 -5.0125985 0.7273693 -0.576605 -1.9957105 0.9771301 -3.2134082 5.4771333 2.7173617 -1.8424739 0.056635104 -0.6064174 2.1420617 1.5807334 0.9485198 -0.18203223 -0.4105953 5.910442 3.0330546 -3.2889993 -4.374657 2.75387 -2.2139134 -3.6267822 0.25419226 3.464837 2.4358304 -2.8358226 -0.39834833 2.0762224 2.3498895 4.8765016 3.7729406 1.5772656 -1.7973391 -2.1097715 1.6745775 2.9554327 1.4179125 1.5115191 -1.4997863 -3.5590088 -0.86345387 1.0050187 2.647842 -0.30229732 -1.7053262 1.8432149 -0.21853578 3.0752697 1.4373702 0.08028503 2.3607671 1.1637269 -1.6528856 3.805333 -0.2748597 -2.7759964 -0.98645765 3.6116042 -0.49864182 -0.8802728 1.4131315 -2.6201665 2.6558714 -6.142293 1.1895102 -1.6164277 1.3716675 -2.83243 1.8041412 0.56444544 1.5845698 -2.7973251 -1.3664218 0.3957841 1.1734098 2.4898717 -0.7434997 -1.7334287 -1.4171793 0.13204713 -0.57877475 -0.6780174 0.30347323 0.16816385 -2.7028263 0.1758433 -0.8553534 -2.16601 1.0885054 3.8819437 1.0328739 -1.5342431 2.427076 -0.6206392 0.25550076 3.557517 -2.1789286 -0.33511508 -1.0525461 0.9141297 -3.768208 -0.84765196 -1.1958116 -0.37835476 0.85344 2.7499328 0.18720424 1.976652 -1.7558339 -2.49331 0.590093 2.4511194 2.9217694 2.2227485 0.72488135 -0.8869165 -0.2529511 -1.234576 -1.407627 -3.7468913 0.025226261 0.9555113 -0.75104433 2.680493 -0.9005965 0.61101663 0.23588943 1.9228184 0.6834668 4.574502 -2.024855 2.3023572 -1.709818 -0.7183345 -2.9089665 0.60585463 0.9176708 3.6909208 2.0087068	N-formimidoyl-L-glutamic acid is the N-formimidoyl derivative of L-glutamic acid It is a L-glutamic acid derivative and a dicarboxylic acid. It is a conjugate acid of a N-formimidoyl-L-glutamate(2-) and a N-formimidoyl-L-glutamate(1-).
90657799	-0.86566234 3.480741 -3.9176936 -6.9008193 -5.930764 -3.69705 -5.469351 3.7216868 -2.9212563 6.9876475 8.045291 -6.1287374 4.3160048 6.1033063 4.9739084 -6.8774424 6.5219483 0.751222 -13.205027 -3.3931665 0.42229727 -6.3341947 -4.602125 -6.69292 -3.207624 -2.5684092 1.081323 14.955427 -3.5877304 -8.543588 -2.2599976 -1.7684847 2.493092 2.3007808 7.5051656 4.483005 0.5802078 3.886512 0.58651286 -1.4059018 3.5869837 -0.45878673 3.9100204 -8.621637 -6.3357925 0.8339092 2.419097 -0.311903 -0.830288 3.1416776 8.296449 -4.4497824 7.356932 7.642404 1.0882275 0.2877978 -5.8911614 -3.9900503 -2.9792948 -5.189775 5.2348924 -3.6091032 -0.99189657 9.960205 -5.7086782 3.6456091 3.151586 -0.69331 3.5886793 2.124776 2.3225973 3.3472402 -8.833818 0.9046311 -1.4212391 -0.29501185 -5.6838555 6.6225433 6.2516212 1.6721325 -3.0077066 -0.9367173 -0.9213034 6.4602633 0.2678995 -1.5337584 2.1410856 -5.3203526 8.858285 -3.5323706 -0.51379824 -0.7580056 5.4058495 0.15213116 -0.37824124 1.8606864 3.639171 0.9034536 -2.154677 -1.6458814 0.6267823 -4.644184 -7.807558 -3.0406609 0.9074522 4.4588785 0.30695003 -4.0687313 2.715043 4.421167 -2.7832537 1.1780976 -8.726464 -3.7657616 2.0498908 -4.5106287 -2.0233593 2.3932767 5.0246205 12.579458 4.813571 0.4578152 4.2128606 3.8293111 5.308063 -13.877748 8.390642 8.164657 -0.6207423 6.9251523 5.652644 -1.6481385 -11.2413025 5.456532 11.442702 0.9705603 -1.1763525 0.4524455 13.671632 10.517732 -5.8352427 -0.049955383 -1.3136649 6.5140696 8.596309 -18.162996 -5.2212567 3.2749643 -11.679633 0.0999527 -0.34531164 -3.4788337 -16.893452 6.35808 2.9846215 -2.8097467 5.1821837 8.672476 10.332594 -8.514382 -8.939236 2.813678 -4.400422 -7.205038 2.4594738 -1.9681089 7.8402104 9.029169 -8.579329 -1.0197551 2.5457406 7.5716195 2.0381138 2.2147846 -3.4870682 -4.527597 8.87321 7.010089 -5.717834 -2.4190614 1.9684308 -0.08023622 -9.307117 -2.3906147 6.9523234 2.4381003 -10.109255 5.195544 -1.0311449 1.2522534 4.7304726 7.755177 2.4111125 -3.8214278 0.5720153 -0.28669578 9.231799 -0.55399513 2.173472 4.65256 1.6621737 -3.82062 3.1435199 6.0993705 -0.31824407 -0.5410209 4.792216 -6.6210804 5.0555205 1.348377 -3.8880987 6.879711 0.9520719 -6.821589 6.758236 -1.2372926 1.8745915 1.3689923 4.0084543 -0.47504306 2.9139605 0.78998977 -6.9879675 0.73339283 -11.651251 4.1282454 0.46908608 -0.20913464 1.44846 1.5716461 2.5912852 5.6371727 -0.09751263 -5.185894 1.5211122 -0.21614 0.110311985 -3.0892467 -4.096075 -8.40958 -1.46109 -1.2595061 -4.9950495 -1.2143049 -4.1184525 -0.116116196 1.7506046 0.8481421 -7.099577 4.6910877 3.9086456 3.1232982 2.6036403 0.4085418 -0.14207318 -1.4536166 5.070638 -4.891497 -1.1313636 -5.8004026 -3.0883605 -8.759795 -7.36818 2.4232128 -3.4827113 3.337906 2.1613944 3.640794 3.8512833 -0.88591504 -1.665994 -4.3098783 2.0639708 9.596648 5.173893 2.3236864 1.0409186 6.6216087 1.2941523 -2.1691294 -13.383093 4.361584 -6.782116 3.3215785 5.703867 -2.9727411 -2.808121 0.60312045 10.866659 7.0106535 7.2687736 2.9303792 9.65823 1.1748056 -0.10247746 -7.8623276 3.8029206 3.022122 3.1234167 4.4411726	Aurachin C epoxide is an epoxide resulting from the oxidation of the double bond at the 2-3 position of aurachin C. It is an epoxide, a member of hydroxylamines, an aromatic ketone and an organic heterotricyclic compound. It derives from an aurachin C.
50994308	4.145244 4.5770783 -3.6827836 -4.2116427 -7.8531237 -4.976117 -7.8171134 -1.4086742 1.5676835 10.445614 10.743358 -10.920018 0.03322811 17.226488 5.8214035 -1.8019758 11.373905 -4.2415867 -12.281631 3.9220247 -5.7262545 -13.412338 -8.374718 -1.3507667 -10.079177 2.2846935 0.2523135 20.660809 -2.1071682 -10.290378 1.2272615 0.19917232 -3.715273 7.1571336 12.12515 2.4229515 -2.2077322 4.500288 -7.7509627 0.42083204 -2.047689 3.7652636 14.3131075 -6.6075177 -4.907094 -5.3060107 1.9174038 -1.7941434 -0.44932002 5.5470295 8.512421 -6.600451 6.4912577 2.3263803 2.26715 8.692989 0.80233204 5.404076 -1.4306141 -3.3389318 8.345314 -9.080867 -3.5013375 15.053898 -5.92475 -3.644721 5.539678 5.765974 1.7029462 -2.952023 -4.862868 2.818821 -11.04028 -2.236592 4.540957 -3.8721979 -1.819159 11.711267 5.797447 7.238251 -3.5959337 -0.67646337 -0.6356203 10.41927 4.1303535 -6.796857 2.432354 -7.4206543 15.104395 -4.89406 2.10702 -2.3344884 -1.2999443 1.556925 -0.80221725 8.793368 0.10198623 5.288999 -7.352893 -3.1618237 0.21209732 -12.816279 -7.410727 -0.03981112 4.1801424 5.878319 -7.325024 -10.555768 -3.1436698 9.168299 -10.211368 2.4442263 -3.8058827 -2.9809802 5.6823683 -4.0432663 0.43272915 -1.7148106 6.603577 11.775336 5.877696 3.8680608 -0.7710254 0.096086 10.192309 -15.731072 12.231616 5.1823087 -4.423781 10.248866 6.455741 0.63436913 -11.302378 1.7881868 10.329068 3.6245928 1.2192067 5.635271 13.164856 10.132553 -9.135579 -0.54685944 -2.03559 6.454051 3.1234035 -13.409018 -7.760697 2.5425174 -6.5720925 -1.3809 -7.077931 -6.1349454 -13.445531 6.133544 6.1234093 -3.5501757 3.5590105 7.115289 9.093235 -6.1527886 -5.0338364 4.2155075 -5.102115 -8.2252035 -10.333523 0.95206904 7.5393896 4.670176 -8.151913 -4.359486 1.7068318 9.951502 -1.1327224 3.4335833 -3.9120772 -5.5466475 0.9991846 10.742076 -4.4620585 -2.1419115 -1.6621914 5.725447 -9.1870775 -2.4109623 7.570997 1.0684019 -11.041238 5.661748 3.5702066 4.2330575 7.776985 7.9273987 5.3999333 -8.860289 5.676154 0.12531859 9.986087 -1.534918 2.7582803 3.4883695 3.441401 0.2371165 6.7528605 10.786289 2.5931873 4.7724733 7.5505166 -4.1869817 5.942821 4.7200065 0.027596071 -0.13882962 -6.5403204 -8.449072 3.1483593 1.8825475 1.2008101 -1.2295192 1.0177386 1.8628553 6.180819 -5.763995 -5.911335 0.017815784 -3.7764606 -8.089947 -1.9489043 3.6404724 0.5554228 7.6763616 1.0211357 3.6649575 3.780831 -8.815356 5.8458824 2.5435498 4.4894757 -2.3981235 -2.6460214 -13.706935 -5.902927 3.1177619 -4.1692724 0.8340111 -7.204424 -0.45011917 -1.2877262 5.3981047 -5.145876 -5.9246283 2.241042 3.621653 -2.4086354 0.80847687 -1.5881197 7.135461 6.520546 -2.1132593 2.9486048 0.5600074 -7.796429 -0.35418022 -8.771788 2.0357423 -4.7100754 -2.1912298 3.8825068 0.63185775 4.7590766 -3.516075 1.0047619 -4.4318914 -4.145669 13.825251 6.462394 -3.5732744 0.25222296 6.061582 -0.3686803 -7.937221 -16.612312 0.0072099864 -2.7814972 3.3232386 3.733127 -5.9270244 -11.096052 2.3908875 11.615254 4.947256 7.9793262 2.0043619 15.332821 1.4882652 -7.506373 -15.13093 1.7275562 -1.7355736 1.2808561 7.626936	Cornusalterin I is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,9(11),24-triene substituted by an oxo group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, an ether and a tirucallane triterpenoid.
53262287	4.1293564 7.5488133 4.227281 -15.602443 4.272867 -10.913141 -4.516781 11.551531 -11.416848 5.9741306 10.642766 -18.416754 0.96209097 -7.2448273 -4.561568 -7.531327 -5.5048566 9.133229 -17.697952 -1.1104342 -13.145126 -8.609705 -0.08872488 -26.347298 -4.681259 15.947513 2.5370402 14.0323925 -11.195601 -10.23078 3.4468944 -10.0989895 -2.2446141 11.479974 12.345513 12.22576 -11.259614 26.918636 -6.081539 15.550612 -5.2240224 -18.849554 -1.5058156 -3.5956075 -19.172745 -0.88075733 -5.8807197 7.8284745 -1.5625916 15.021339 13.530779 7.9977007 10.716766 10.819094 10.190015 -13.935267 5.7796373 -0.9704575 1.470571 -5.9168787 -4.4894176 -22.020699 5.4840913 24.249374 11.748903 1.600054 -0.6932861 -2.7792969 3.519114 -3.1070828 -1.5681207 -3.6189787 -8.513329 11.857302 -5.1130414 1.218962 -1.2946334 10.16595 2.1956384 2.6583552 -15.595992 -4.3042545 1.439388 13.769238 5.6624 -2.6013615 8.913315 7.1347938 24.73447 -9.652987 5.4414687 11.463751 9.238574 -2.5120075 3.2868588 -0.28435996 1.3455606 0.4813839 8.731063 16.443203 11.217892 10.580381 -10.15 -2.8419235 -15.167333 8.648933 1.3410305 7.2601275 6.6291704 17.795193 -10.4339 9.826109 -14.88431 -3.0620704 4.402588 -4.200905 -3.3642633 8.796201 12.582318 19.370039 22.068367 9.411 -16.465946 -1.1643255 7.007606 -26.472918 13.474243 21.932047 2.076304 10.513924 23.17002 -11.691108 -8.423619 9.441717 13.840968 -5.9350266 7.939635 4.954606 27.125793 -3.8334572 -14.316168 1.6876702 2.494385 10.735372 22.588028 -29.457788 -9.756447 20.71751 -15.76393 3.0492415 6.6191244 -0.18453716 -12.77068 7.064133 -10.272125 6.842781 12.548636 20.130709 27.703568 -0.5155502 -18.206795 3.4155362 -11.762875 -15.293284 14.875081 3.3648436 13.496768 16.052235 -8.237026 14.653379 6.6755304 19.162333 -2.7190216 0.30015165 -5.8528447 -1.9681451 28.331821 13.340491 -26.940542 -29.278278 2.3434205 2.0959568 -9.9464035 4.5926 14.927843 8.977768 -2.6987307 0.7540992 12.60834 19.033592 5.296624 24.49991 -7.2084904 -2.001695 -1.028001 3.531053 0.9356334 13.844043 9.928994 2.3168092 -12.385563 -2.1206558 7.2473373 6.91625 4.374768 -16.272766 1.0860784 1.4978536 0.8260464 1.7881639 -6.0476017 -2.4647644 10.08202 -16.836065 -0.7817587 0.2354288 -15.718459 -2.481589 16.725742 -8.511146 -6.764271 11.161587 -8.729445 9.562202 -35.054424 3.6512296 -10.553462 1.162913 -14.259297 16.90299 -0.9231694 3.4023366 -12.025724 -7.864157 2.4601448 -0.43756974 20.83742 2.0835195 -8.8989935 3.1288886 -1.305366 -7.0464034 7.3504405 -5.1406856 9.53043 7.5820193 4.1981416 -6.472725 -8.722046 14.832263 12.076313 -1.0581964 -2.1604865 6.601648 1.9567074 -6.9424534 11.509776 -15.063399 -12.870138 -6.6883316 3.1471477 -11.37522 -1.1098031 -8.396802 10.876671 0.0059286654 2.2318578 -12.104177 16.563097 -7.1640224 -9.078358 -8.254348 0.04959263 3.8739345 3.7704604 20.901346 -8.980581 -8.67211 14.031148 -7.821946 -10.438734 -2.3101745 -5.619125 -3.4647088 19.092468 7.462031 2.1547883 0.311504 13.324123 10.872643 16.586658 4.5095077 13.162058 -2.156341 5.63678 -16.68694 10.199679 -1.098352 9.559727 10.507932	N-(2-hydroxytetracosanoyl)sphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxytetracosanoyl. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a sphinganine.
91848021	-7.796712 15.698047 7.1954536 -4.473154 -3.5030575 -41.85102 4.474923 -1.8126838 22.17225 10.252576 2.567179 -10.046033 -18.911604 9.862885 9.102465 -2.9853804 12.602456 -18.489714 -48.804607 24.707478 -13.612231 -36.65315 -24.786932 -11.655831 -15.928538 5.4243436 8.849042 15.309716 2.7642627 -15.861767 7.0590835 -8.794398 3.8852744 20.457043 33.70259 3.5446928 -11.825061 22.716375 2.804312 1.6236422 -22.326317 11.522048 -0.43817893 0.22138987 -8.238853 -1.1068432 -2.4647546 16.362288 -6.0693254 43.223465 18.133844 -6.361324 21.679924 6.4168267 30.696825 2.2652411 -5.8794074 25.536325 -7.5342917 -5.9739676 12.8719635 -16.513073 5.4370084 16.54051 -15.736827 0.01895979 14.376141 7.893878 -0.250245 -14.053307 1.6077828 10.040508 -27.18966 6.7418 -1.3840536 -12.886405 -35.79553 22.106647 1.9214776 7.6621256 -24.334345 -16.607832 -11.531252 8.466285 14.590838 -9.469879 17.651361 6.2599635 20.278156 -4.4477944 -2.8245323 -0.47251195 -1.1405437 11.427307 -5.3060927 -3.1103494 18.27434 4.3857026 -2.9287243 -9.053012 22.648743 -3.8023336 -29.88762 -4.609262 18.42479 5.950066 -8.324689 3.3616443 1.8353506 14.734466 -16.900635 9.888513 3.947159 -3.2106168 31.528471 -20.603525 -9.00825 14.303579 21.709421 17.53257 15.978217 8.459012 -23.117107 -8.122653 17.625828 -38.439846 34.81179 21.28602 -25.662561 18.11938 0.72918934 13.268192 -33.398922 36.976395 45.238487 5.737756 7.105124 -6.9184313 40.64576 28.757622 -16.2424 -2.4940991 5.7958097 12.244657 45.116276 -22.478611 -15.895009 35.154453 -24.982635 2.9196632 12.613814 10.915474 -23.790873 10.290676 4.511405 9.409854 40.17591 22.628407 42.281025 -10.818756 -39.860382 -0.3897592 -20.460644 -1.9199319 10.154494 -6.6760063 57.444553 16.47955 -27.018694 1.1396714 16.413708 24.311996 18.982065 -4.257331 -8.710805 0.52072906 34.586533 32.98127 -9.479184 -7.1162596 -21.033365 1.9352475 -22.927622 4.9249363 3.338879 -4.866222 2.6090555 -12.875586 10.614185 0.18002298 16.92954 12.739411 7.950113 10.674732 3.8676453 14.853391 9.00728 3.4905229 6.6065845 4.177157 0.18843278 -1.2106574 12.261834 28.731014 11.249431 -2.3348553 -0.13258532 -0.19094518 0.72240245 15.60737 7.287995 -5.59836 -14.257342 -6.503763 -7.429505 18.068768 -6.840554 -1.6251162 12.128127 -9.47341 -2.5333443 2.2835472 -4.697054 22.563364 -14.274218 -17.819647 -19.65597 12.020499 4.730207 14.555943 0.53365713 6.511085 2.601463 0.9009056 -1.4620814 1.5511543 19.206152 -0.79819965 -31.780636 -16.827843 -3.5258548 0.1860876 -1.6006 -6.657816 18.10241 2.3811128 2.1706607 -13.157903 -8.178726 -3.9654987 11.428602 7.6909604 -12.542921 14.003839 10.7597275 14.701957 2.9795253 -28.237934 -11.046606 8.358582 -13.700459 -14.81212 4.259618 -3.0026512 4.070559 -7.1188593 14.878462 12.692927 24.465788 -8.460185 3.6628842 1.1250602 0.6148935 3.9835722 32.07776 28.307316 -6.272249 -13.744328 13.601238 13.936175 -2.9918382 -1.791249 7.1945906 2.9104059 21.267078 -18.662285 -13.001486 -5.1954737 25.889404 5.6882057 15.92275 -17.91375 39.50947 -7.367784 5.6041718 -37.412834 -7.246355 -8.595047 19.370043 10.581969	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is a branched amino pentasaccharide comprising a linear chain of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosaminyl residues, linked (2->3), (1->4) and (1->3) respectively, with an alpha-L-fucosyl residue linked to the N-acetyl-beta-D-glucosaminyl residue. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp(1->4)]-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc.
54585961	2.506331 8.063404 -0.82718676 -6.432393 1.1306152 -11.762276 -5.4862585 7.042993 -4.2825465 6.24917 4.42828 -13.142708 -2.1413476 1.4323821 0.35007745 -4.688008 -1.8084996 3.1218586 -16.369476 2.8984647 -10.820554 -10.493152 -2.1927135 -14.067313 -5.046584 6.700057 2.8883786 10.52811 -5.5657873 -7.579385 2.5619588 -8.11699 -2.9302194 8.133853 9.785247 6.6916475 -3.521279 14.537268 -6.062614 7.2749305 -5.2301817 -7.034274 0.57444763 -2.2697327 -10.839223 -2.1645756 -3.0483754 4.0346193 -0.32734323 12.60924 10.357902 4.764492 8.823639 5.335403 5.857234 -5.9825897 3.9447045 1.276281 -0.5564248 -5.2877183 1.6929094 -16.02601 3.7453887 14.545588 5.923012 -1.0514205 3.4534845 0.48822516 1.6361709 -2.055891 0.36643898 1.0075685 -6.799415 7.576111 -2.0993707 0.36639243 -1.4243028 9.430092 3.8575265 5.813489 -9.45105 -1.765854 3.443674 7.245268 4.4947953 -6.3266435 7.6841545 3.569943 17.29951 -5.4923882 2.2615376 5.46471 3.8493152 -2.3931315 1.1345253 1.9001719 -0.3916656 0.5733867 1.3666329 6.2122483 6.397612 3.4940565 -10.156314 -3.9971023 -2.4932916 4.7054977 -1.1809033 5.1428404 0.9450594 8.766141 -6.983492 2.3255336 -9.157631 -1.6414369 5.9641724 -2.6871815 -3.0764308 6.1742234 9.24989 10.7195 12.408221 4.8088527 -12.29693 -1.2591194 5.05688 -16.197697 11.487715 14.214976 -4.3214855 6.1515965 15.860832 -3.604699 -8.111046 6.696383 12.4553 -4.368105 3.2771823 3.7575564 14.696879 0.4905042 -9.020189 -1.6804439 -1.3280253 7.9669447 16.039616 -16.89601 -4.311372 10.749224 -10.03247 1.4279668 4.7614017 -2.3813922 -14.157499 6.7587347 -4.801509 2.7447686 11.067418 13.129571 15.33466 -1.4165488 -11.557114 2.7488465 -7.125706 -10.099598 10.215482 0.33323923 14.104169 8.122394 -7.2976804 5.1925383 2.260708 14.189656 2.0433939 -0.83616304 -3.850458 -0.8514912 16.048092 9.065246 -13.389364 -15.826114 1.3393347 2.738406 -10.086059 0.47941023 9.3482485 3.921719 -5.143397 1.9421573 9.241703 11.370502 3.431695 14.716851 -4.480511 0.7977109 -0.22697803 3.502675 3.7181394 6.699795 4.5504093 3.4181666 -4.5689006 -4.1735587 3.401501 6.484814 5.0289736 -7.7531815 0.39742982 -4.132341 3.0065725 2.4512591 0.30880782 -0.15177661 4.488289 -9.274247 -3.5040622 1.1048427 -8.304938 -3.384645 7.87125 -9.594776 -3.2867992 2.641495 -3.1236928 7.0230255 -22.485022 -1.720049 -8.0710945 3.0296993 -6.035206 9.954528 1.4484451 5.092373 -1.3762009 -6.1279726 4.4369664 -2.0430543 14.817281 0.3563188 -8.858035 -4.2829995 -3.277061 -4.18625 2.419925 -4.2932158 10.449282 3.9776154 -0.5450798 -4.4491963 -8.180735 4.6720567 9.3084545 3.8701992 -2.4476314 6.549377 -0.1937723 -2.9206066 9.308908 -9.248257 -7.876318 -1.0903335 0.81594163 -7.5214286 -0.08296788 -5.026943 3.9551442 0.1458051 3.3324966 -8.160817 10.648913 -2.2240689 -0.6178548 -5.4469037 -4.701364 1.4120774 7.6993465 11.962877 -3.1258955 -4.629831 8.064684 -3.8246531 -9.242132 -0.89656156 -1.6736689 1.7861202 14.266206 0.59203583 -2.65653 1.2085804 9.640664 5.458173 6.6307516 2.1386704 12.809423 -4.3230767 0.81040865 -15.223652 6.7731924 -1.0868901 3.9416966 8.907813	Cryptocaryol E is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 2,4,6,8-tetrahydroxytricosyl group at position 6. It has been isolated from Cryptocarya species. It has a role as a metabolite and a plant metabolite. It is a pentol and a member of 2-pyranones.
8179	2.026058 2.2612324 0.342017 -2.924443 1.3536441 2.3060687 -1.8638526 0.19854712 -2.6105857 1.5867772 3.9442751 -2.4559832 -0.022150189 1.3605968 -1.1344169 -2.2133484 0.12303602 1.1106615 -4.1437864 1.2081602 -2.296602 -0.4597066 -0.56624687 -4.234324 -3.0071707 0.8124174 -0.7814171 5.4485326 -3.2618606 -1.7082689 0.09221293 -0.17586774 -1.5670955 3.5264332 3.5674105 1.10856 -0.44126156 7.008612 -1.684355 -0.3613602 -2.0637372 -1.5458138 -0.9700184 -2.1471496 -3.30336 -0.68417823 1.1243806 -1.3355111 0.30286378 3.3196938 3.044436 -0.8211367 0.9385323 0.27114594 0.6777667 -2.2480297 0.24016476 -2.1113758 -1.2787116 -1.8755388 -1.0690656 -3.2674787 0.9351154 5.6988654 2.8834224 0.59408313 0.73646355 -3.6524267 2.1263385 1.6248245 -0.2934563 0.05845481 -0.90082276 2.596009 -1.2488849 2.295302 -1.4921615 4.2796 0.061536938 0.24174374 -2.8593507 -0.5291796 -0.04393412 -0.20450807 -0.67494214 -0.61934 0.5787296 2.3258464 9.335877 -1.290226 -1.1998848 1.7472944 1.1584903 -0.07803412 -0.7206076 -0.098071486 1.4818218 -1.52914 4.052399 2.9674792 1.5931892 0.9011482 -0.96787286 -2.0201824 -3.5511339 1.626126 2.9472277 -2.5521698 -0.6765915 7.051256 -4.6040077 0.4966576 -5.5569377 0.84561896 1.3263898 0.42387405 -1.2007818 0.34430808 0.54023075 3.9227116 4.372668 -0.16793257 -3.695692 -0.75395894 2.0485818 -8.635255 6.334954 3.2024233 1.1022112 4.0974007 6.357264 -4.164011 -2.8131685 6.0347404 3.044739 2.417005 0.13239464 1.9896091 5.535342 2.0567713 -3.4302936 1.933703 -1.2476786 0.21996754 4.6411223 -6.442601 -1.7831563 5.816098 -3.943913 2.2853858 1.1490998 2.4684625 -0.60265064 0.52325743 -2.5803347 2.6045327 2.5446484 5.621617 6.218154 -1.3712772 -4.825992 -1.0894892 -4.453231 -1.9601047 4.255805 -0.731759 3.2437177 3.102092 -4.181625 3.8817782 4.8214483 3.9649801 0.13223809 -1.4998877 -1.1205581 -2.1992521 7.01937 2.485128 -3.6967058 -4.9885406 0.22786646 1.0165623 -2.154057 -0.56901777 1.8157287 1.9672201 -0.4136948 1.4501 0.5800002 1.1656458 0.42987353 4.425355 -0.89871156 0.29602712 0.45055532 -0.9835921 -0.9987292 1.1888556 0.7693236 1.6510949 -4.2805905 -0.24388427 0.14350058 2.621299 1.3862766 -0.8498274 -1.544328 0.29079694 -1.972286 2.54824 -3.8680627 -2.862793 0.75387716 -4.2522025 -0.282238 1.606997 -2.3192925 1.0325813 2.4506667 1.2493606 0.21817046 2.4665413 -2.362586 1.4663604 -7.5786853 0.212641 -1.1170517 -0.028531402 -0.18354172 -0.34614414 1.3051482 1.1792265 -0.9875795 -3.3347244 0.20544514 2.0059109 5.017523 0.3963079 -1.4296949 0.330005 3.0728302 1.1456364 2.4452372 -1.3652446 1.6089797 -0.69968414 3.1714902 -1.0827823 -1.2572297 2.393177 0.8236145 0.047643483 3.1782677 -2.4385388 -0.28876436 -0.94977117 0.81422484 -4.1121926 -0.32006437 -1.510679 1.1920397 -0.39360547 -1.4477901 -2.9825377 5.8707027 -0.6562135 -0.47083336 -0.7024538 0.733583 -1.2101192 -0.7258592 -1.6596726 3.3755543 -1.0057853 4.317158 3.970648 -1.2598263 -4.313338 2.6912107 0.07972662 -0.7018162 -2.3907561 -2.923934 -1.0380051 4.7161145 1.2932043 2.0464547 -2.6534512 1.8107429 1.742744 0.16423312 2.4480891 3.8956885 -0.593763 5.1383877 -3.4704878 -0.72905636 1.7126623 -0.685914 3.000919	1-ethoxy-2-(2-ethoxyethoxy)ethane is a polyether that consists of undecane in which the carbon atoms at positions 3, 6 and 9 are replaced by oxygen atoms.
10343169	-0.59914815 6.3285766 0.9514394 -2.421608 -1.6844136 -14.586956 -3.6984925 0.31091136 7.0906954 3.2594125 4.834217 -9.153532 -6.09235 15.082222 7.2288456 -1.3983697 9.2154 -4.533338 -20.900354 10.442489 -5.5896177 -11.476719 -5.671813 -6.0745654 -5.606103 0.8528587 0.5365906 10.738742 -0.4007081 -4.0171337 1.690162 -0.11586788 4.564482 8.316313 11.938367 1.4213923 -2.9201512 6.8921967 1.5828335 -2.0123706 -7.288697 2.6973853 -0.36884522 -4.312562 1.7645981 -1.7709248 4.8192925 0.041928113 1.2281631 15.539734 8.357169 -3.0865917 6.761673 2.98488 6.5507817 3.0811074 -5.744179 2.2608662 -4.4040947 -2.3805833 0.5340025 -6.450812 -2.4757369 5.8821387 -3.1440969 -2.057062 2.7508237 4.8232546 -0.7989145 -1.7471954 1.9601892 1.2624573 -4.946117 2.5505092 -0.8903053 -7.4977536 -12.609731 15.841231 5.3819184 6.2356806 -4.3822646 -7.600352 -2.1724007 2.8402154 4.465413 -2.7377496 4.274413 -2.0723407 12.130207 -6.270053 -0.30525273 -4.3437133 -1.3086791 0.6377814 1.0019234 -1.0888703 5.2645984 2.1779516 -2.0030055 -1.5532193 4.7033854 -7.2532964 -13.139187 -0.6014539 9.489841 4.497414 -0.6830051 -2.7900522 1.1959994 2.0097802 -7.373811 3.3645682 2.790753 -1.2798145 13.032429 -8.774198 -2.3133855 0.9142823 8.584602 9.326335 8.343715 2.1955874 -9.524428 -3.8589318 7.7581267 -15.34338 12.101878 6.5115347 -11.43307 6.233758 2.140954 3.0313358 -12.301988 8.449133 19.679651 6.6977096 3.861029 -2.764926 9.392788 13.8050585 -7.585475 -1.8203444 -0.2927739 5.3019857 17.00036 -6.219041 -5.873668 9.544178 -10.08636 1.7524117 9.200987 0.77521455 -14.401135 3.9936063 -2.4922178 4.3072815 13.733324 6.414952 9.468972 -8.010901 -12.157444 1.4717176 -5.456379 -3.069579 7.5918503 -4.4662027 21.878187 6.8582015 -6.562932 -3.565487 3.462045 8.016457 7.9846063 -3.6359687 -1.397176 0.3696232 7.4271154 7.2559257 -3.0175462 3.5326927 -3.604201 0.76768476 -10.77232 -2.256006 2.6996007 -4.7800846 -1.1518984 -1.8501459 2.1970298 0.57307 5.8792048 3.342253 2.0108843 3.1937559 -3.9186327 3.639666 3.2120645 -1.6287266 -0.23881488 1.1721411 3.0634964 -4.7230134 4.2430463 9.203349 2.6173787 0.1874325 -2.681884 -1.1570256 2.3933997 6.904468 -0.44299594 2.8564177 -4.749201 -2.4146435 0.10562503 5.4523425 -1.0198125 3.4755428 0.47566065 -5.3107796 0.87419534 -7.109621 -2.848014 3.5223904 -3.9925215 -7.8079653 0.22112182 -1.8424617 4.0603123 -1.5677315 3.424039 6.216417 4.897924 -0.31795716 -4.018086 0.22582999 4.8638673 0.9380244 -6.3891015 -5.7356176 -2.7448378 -6.955195 -4.9385324 -0.44691283 4.5650086 0.8175268 3.0708752 -2.8190405 -3.0114317 -1.8593138 1.9894141 4.8678937 -0.20261174 4.086026 1.6587653 5.329213 2.6439197 -12.147537 -1.773989 -2.4461331 -5.390626 -6.403762 -2.067291 2.6529322 -5.2151604 -1.8127205 3.2126162 1.9976511 5.3106394 3.3858914 3.0041552 -2.9619281 -0.8352091 7.671162 14.282454 5.918424 2.2339315 -1.1204084 5.085662 -0.13001534 -7.4070735 -6.7535 -3.5028827 3.8984985 7.865125 -9.015052 -3.1573517 -3.137284 12.049839 3.9443197 0.8374385 -2.6624823 16.028873 -1.6896328 3.7133286 -11.548211 1.3131769 -4.0342555 5.4842215 6.585458	Tetrahydroswertianolin is a xanthone glycoside that is the 1,2,3,4-tetrahydro derivaive of swertianolin (the S,4R-stereoisomer). It is isolated from Swertia japonica and shows hepatoprotective properties. It has a role as a hepatoprotective agent and a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, an aromatic ether and a xanthone glycoside. It derives from a swertianolin.
449118	5.783077 20.491804 4.09408 -5.915678 7.2662597 -23.992985 -2.8247952 15.085868 5.317004 12.940892 14.779039 -14.166287 -0.9944565 8.687103 5.520097 -8.310281 7.8148966 -0.932839 -33.219803 14.088065 -19.493078 -17.687752 -18.543243 -16.111591 -15.869887 6.873942 4.0302687 17.291803 -7.358578 -14.394466 -0.08921418 -0.2522256 3.759381 16.27313 18.84538 7.7079077 3.8006697 19.171728 0.60265243 3.5127246 -12.670214 0.91684735 -4.877971 -8.269324 -19.705574 -0.11698282 7.2864037 0.5317047 -1.8197559 10.411292 19.95544 -0.3256282 12.090467 11.632593 18.09845 -5.113643 3.058891 -1.1975074 -8.305843 -13.301494 4.3686037 -12.855812 11.916841 17.42932 -4.8737316 -0.94982684 5.5583344 1.3705993 5.5605783 4.286815 0.48421943 7.6015625 -21.263628 9.252449 -0.55667573 2.6838186 -17.652594 9.614449 5.3618894 6.140156 -8.321193 -9.5266 -0.89686567 9.641462 1.9477907 -2.5759864 12.489556 6.586786 16.63312 -10.732979 -4.267195 -1.1462926 7.5449643 3.937528 -5.723637 -0.36638084 14.768228 -2.561977 6.729516 3.2207973 10.223864 9.050364 -12.030258 -1.6968912 -1.5197994 -1.8027482 1.8536721 0.03630518 7.1402736 22.256958 -17.749401 -3.9917123 -12.219529 -2.9465957 13.35871 -2.7728314 -2.6794262 2.3964348 13.234129 13.523017 17.359175 -0.89311767 -25.452555 -0.66156334 11.111656 -21.675106 28.571093 14.955745 -3.5371985 21.028315 13.657329 0.8219498 -18.253527 19.789173 27.234758 0.46688336 7.977262 0.7989381 27.829657 16.773874 -1.91443 -5.2578025 4.3320885 16.719086 27.771154 -23.379606 -7.4812346 26.421444 -24.290277 4.794837 16.306608 0.4270805 -24.279625 4.585389 -8.159207 5.8560047 20.422283 21.383945 24.878342 -12.397189 -15.063167 1.0129306 -22.91188 -10.037336 9.019143 -11.114084 30.735882 12.213113 -16.074297 -1.7459556 7.3957553 12.596905 12.287119 -6.0939617 1.1504003 -6.1583014 25.345282 9.847946 -3.0581093 -4.806432 1.7159481 -2.707902 -7.00899 -1.3181694 16.380318 2.0637128 -1.9438525 -4.365308 2.7895677 -1.2475544 15.559839 12.319198 3.430412 -4.974613 -4.827604 7.555407 2.843876 -2.7591414 -2.4052262 -1.960268 -8.223497 -10.654676 12.491079 16.350548 2.593694 3.0834637 2.3398175 -3.4353383 11.587617 13.456535 4.0499964 4.655159 0.87457705 2.7698808 1.5878084 12.398865 -6.586073 8.101636 13.11214 -1.6097112 -4.0740814 -8.26418 -8.571059 8.963842 -17.484837 -9.855323 -6.2661166 2.0383246 1.042735 -1.9275916 -0.20571692 12.226512 -7.564486 -5.850229 -0.8544382 2.4486141 18.494549 -3.6694522 -3.8535428 -5.0157876 5.860828 0.2824221 -1.0389755 -4.9124937 12.1294565 -2.500763 1.9197578 -9.132822 -4.095918 -0.9940643 14.629508 7.826012 4.8275223 0.80534035 -2.1609907 7.91667 4.864148 -20.587284 -6.068914 -3.3945386 -2.8988843 -9.720954 -5.054268 -2.9861326 6.9520354 -3.751391 8.676611 1.8860273 9.513923 -6.6950035 -0.3412457 5.4037743 13.247501 -2.2122083 21.74365 6.49888 -4.005259 -13.247274 0.59004426 2.009497 1.0923656 -6.295683 -7.841737 0.7410836 13.047184 -9.6896515 0.25646555 -6.924386 9.691985 -4.977053 15.076106 -4.213911 15.806353 -5.963462 2.8408403 -18.305206 -2.0396729 8.310945 7.0214167 7.841404	Hexanoyl-CoA is a medium-chain fatty acyl-CoA having hexanoyl as the S-acyl group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a hexanoic acid and a coenzyme A. It is a conjugate acid of a hexanoyl-CoA(4-).
10412331	0.88512456 8.405454 5.7950606 -3.826009 -0.5697186 -16.455696 -0.74135303 1.3235103 7.204569 4.7114434 2.4074168 -7.238725 -5.676785 4.409117 2.090803 -3.671865 5.854095 -3.1488626 -21.695194 7.7547765 -4.947188 -13.10337 -7.851799 -7.418639 -8.267963 4.6756196 1.6914043 8.244002 -1.4464734 -7.2712784 1.6941191 -4.217641 1.8905782 8.974356 15.223071 0.9509625 -5.429893 12.511704 0.45208353 2.4284647 -9.929907 0.7866322 0.398471 -1.7037026 -6.3254223 0.23510765 -2.2079833 7.1018124 -1.4972775 16.370224 7.587443 -1.6508511 8.065948 3.1135068 10.644822 -0.09155809 -2.8370717 6.2556105 -2.9011643 -2.5342743 3.1823406 -9.986597 0.71870714 11.060362 -1.533848 -0.9289706 2.1923244 2.4651818 1.4762995 -6.5923014 -0.6386925 2.914911 -8.830847 5.2380514 0.8791611 -4.0518656 -10.680691 12.007403 -1.2775352 2.2362988 -6.7886715 -6.0046864 -3.920843 4.3113174 3.470578 -1.1114717 8.6970005 3.8419216 10.515169 -4.8495126 1.862432 1.9125466 1.1957127 1.4954526 0.01515346 -2.0527983 8.228772 3.2985728 1.7356889 -0.5663547 8.448317 0.5466869 -11.887279 -0.28932804 2.8381734 5.8586025 2.0489001 1.0748384 2.1594493 7.4315934 -6.0972495 6.519689 1.365512 -3.3340306 12.427012 -6.6985855 -3.8725815 3.4781485 9.717669 9.024969 10.855742 2.8210938 -12.191652 -3.2002327 5.4326224 -19.755348 12.520421 9.910112 -6.572769 9.63393 3.283054 1.0995069 -10.369385 12.91687 20.329103 3.6292658 6.6289697 0.012551207 17.311468 10.551904 -8.479476 1.6106102 2.7561743 3.7265453 19.912996 -12.053974 -9.134898 15.0314865 -11.645945 2.989064 7.132456 3.9774191 -11.127401 3.5275333 -1.814958 6.985144 15.928702 11.969287 19.740074 -4.3947573 -16.616722 1.1305014 -8.163387 -4.7115984 5.261728 -1.6782006 24.981173 8.272774 -10.318884 3.026668 8.5075035 12.100123 5.283763 -1.7768133 -4.1257987 1.0571634 14.887899 10.587796 -6.693067 -4.4634066 -7.6914864 1.0279386 -10.269019 1.6201915 4.535631 -0.47476256 1.9660928 -4.4400883 3.427805 1.6180491 6.3600626 9.559922 0.75167596 4.5846133 1.3559563 5.6697807 4.442284 3.381783 3.1127775 2.3956442 -2.0079403 -0.73421246 5.216616 11.878776 4.605938 -3.7783737 0.13219437 0.6837437 0.6930494 8.054086 0.041425318 -1.6945676 -4.4682827 -7.8927207 -2.8690724 4.7209196 -4.8797803 0.1296227 8.744716 -4.562315 -2.460764 0.007292402 -3.141082 10.083585 -9.769217 -6.6076355 -8.903627 3.0294507 1.5827979 4.4747763 2.3120391 2.0322802 0.38012925 -0.16156699 -2.268376 0.60620314 13.061817 0.3597711 -12.559088 -5.127231 -2.793698 -2.411171 -1.605941 -0.783551 7.412584 1.4458219 1.3117182 -5.0851226 -3.3229375 0.79662144 4.7724957 2.1184256 -6.5168962 3.7311978 6.7131104 5.575196 1.7268927 -12.651086 -7.34034 0.9988188 -5.5509067 -6.4510565 2.249 -1.3667511 4.5946307 -3.596682 5.2877245 0.16336286 7.9054985 -3.266231 -0.2860747 -0.5277903 1.0103426 2.9395347 12.090681 15.847646 -2.039709 -5.2547603 6.471053 3.4366667 -1.632181 -3.109716 -1.6882852 -1.1575456 9.636305 -4.6834645 -4.223947 -4.728653 11.459282 5.7233906 7.2647023 -3.5856538 17.99944 -0.17750457 3.9988728 -14.554993 1.1472603 -3.5823064 9.107519 6.6091423	Beta-D-fructofuranosyl 6-O-octanoyl-alpha-D-glucopyranoside is a carboxylic ester that results from the formal condensation between caprylic acid and the hydroxy group at position 6 of the glucosyl residue of sucrose. It derives from a sucrose.
25176542	-2.4739988 5.167771 -1.8132074 -4.820183 1.3691651 -9.385522 -3.6531239 4.245534 -4.4909286 1.3653208 3.5937197 -7.3811164 1.4272878 0.91628826 0.31277537 -4.331514 0.93621683 0.48383427 -9.904264 5.2961507 -6.4839826 -4.2811055 -2.0801418 -6.532551 -1.262037 1.3265923 1.6113575 4.689502 -4.235188 -6.5270095 -2.1991892 -3.207471 3.1364398 4.515109 1.8570993 3.9735627 -0.26192316 4.5410633 0.48121387 6.9852715 -2.6784759 0.76205313 -0.29369938 -2.634927 -8.182485 -1.2791795 2.2023711 1.8737689 -2.958152 5.084051 4.9397545 2.132389 1.616231 4.183192 1.5987535 -2.1815705 0.62180245 -3.2138486 -3.3481622 -2.3771381 -2.1530402 -1.7343855 4.2494583 2.8041117 -5.6056733 5.220697 1.143367 2.034636 -0.6479622 2.1567147 0.9699163 6.2138796 -5.5682096 -0.5605922 -3.3772824 -0.33022955 -4.160663 1.5535465 2.8040426 9.511371 -3.1409998 -3.6427462 -1.6249893 4.247399 1.4750274 -1.8494185 2.5243633 2.068456 4.6437483 0.24489318 -1.7307079 -0.66735804 -1.8516395 3.4838815 -0.8104326 1.2019775 -0.38032934 -1.0400474 -7.738371 0.50548697 0.22939996 0.5463022 -5.7484775 -4.7897067 2.205229 -2.5250633 1.447213 -3.0169985 -0.18053144 3.4673996 -2.2162733 -6.0258303 -6.217753 0.35825855 4.518151 -3.989311 6.388447 3.4603894 2.5746984 7.369698 2.1791496 -1.1411306 -6.806754 -0.03784007 5.805715 -6.668389 7.2271233 8.448624 0.98195696 2.188546 11.248922 -0.02359578 -7.4623513 5.3312693 7.876711 0.2694604 -3.4343204 -4.4840574 8.529506 3.726112 -2.5686011 -1.6507785 1.8051255 6.851847 11.553394 -8.8842325 -1.8918794 3.613533 -8.155623 2.4254396 6.3202524 -1.5788655 -10.507892 1.6171825 -1.16779 0.11115211 7.7515473 2.3294153 5.1916676 -6.438113 -6.1236534 0.87323457 -2.8952608 -7.3079853 4.0454345 -7.5160294 10.873468 3.9854913 -3.5410278 -1.3983287 -3.9877856 2.4289913 4.640927 -0.78714377 2.1792977 -4.5804625 9.219429 4.9861383 -7.9949193 -9.4071455 9.667604 -2.815931 -5.4883976 0.6515255 7.538097 1.7971135 -6.286911 2.1926377 2.0700586 3.168032 10.758606 3.9863856 1.2512645 -4.7911158 -6.280174 1.5270197 4.2526455 2.0441978 -0.09355028 -2.956971 -3.510566 -8.881362 2.7093668 2.6433816 -0.5896095 -0.8542453 4.1831737 1.4281696 7.001325 5.0595317 0.2617157 6.021293 0.9662741 -1.1575942 6.128798 2.025826 -6.680417 1.4432689 2.4770436 -1.6851767 0.6278558 -1.3836156 -6.061828 0.58396494 -11.401977 1.4484009 -0.21805778 -1.4071805 -3.3764894 1.9003934 0.13193479 5.453738 -3.819668 -3.2667716 0.15904616 2.0810246 3.6982648 -0.8729948 0.83197045 -0.096227765 3.4790747 -2.0364168 -2.8930905 -0.93757075 0.57652754 -5.360332 1.0361156 0.060066767 -3.963632 4.194002 5.8795586 4.655929 -0.9390553 2.5577183 -5.314406 2.166015 7.2989235 -7.0032654 2.4499037 -4.153085 0.19603737 -5.914555 -3.7276726 1.4546053 -1.7074761 0.16566293 2.6877143 3.3273184 4.3872128 -1.3056484 -1.5457404 0.21382222 3.177994 8.27688 9.265245 -2.7862966 1.8739719 2.538804 -2.3071098 -2.979485 -6.0844207 -5.0299697 -3.4729922 4.0972333 5.79593 -3.8733826 3.194265 0.81033564 5.1150103 -3.081632 8.323858 -0.27477506 6.023471 -3.641365 -0.03866625 -4.6448836 2.4270978 1.180465 3.8337502 4.7570004	Gln-Trp is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-tryptophan. It derives from a L-glutamine and a L-tryptophan.
10187	-3.0628214 2.6346123 -2.171109 -2.0902112 1.6294513 -6.734277 -5.038012 2.8070564 -1.9768593 1.7582343 5.3554783 -5.337759 1.2173523 7.45855 6.5150237 -0.18014538 4.3681717 0.6902726 -9.657689 3.3774168 -3.6951926 -3.1355453 2.0037363 -4.8040133 3.3828015 -1.274271 -1.0570014 6.7947235 -2.4767761 -2.3535223 -1.6678236 -1.4959667 3.6900668 2.2505407 -0.30874613 2.9692461 1.6895367 0.7064033 1.0563788 -0.40641186 -1.726456 1.4035103 0.5310014 -5.0175467 0.5171256 -1.4119755 8.24485 -3.6465044 0.29910126 5.008562 5.060927 0.3126579 2.2577212 2.6586995 -3.0988455 0.77264744 -6.440623 -4.3709726 -4.08996 -0.8313423 -1.8891004 -0.8439646 -0.87903917 0.21634287 -1.7159444 -0.16839601 -0.59959304 1.6859679 -2.039574 4.19231 1.7413521 0.27339852 -0.24661419 1.1978781 -2.3936675 -3.281883 -4.3843026 6.9296575 6.443951 6.377766 2.285255 -3.032905 0.08179343 -1.3273609 -1.3131002 -1.0514584 0.21902758 -3.2489164 6.8188043 -2.3330517 -0.6309832 -6.580428 -0.88658303 0.95768553 1.9280359 1.7960757 0.21399333 0.6224323 -6.38751 0.19710171 -2.0801163 -5.172961 -5.738916 -1.3421973 4.5908785 0.66728264 -0.39035177 -4.4320707 2.3105261 -2.9052324 -3.5700352 -2.3722227 -2.2801228 -1.0127449 7.0448465 -3.864462 2.0493066 -1.5134066 1.3831178 6.051785 1.7184315 0.150792 -5.1185803 -1.9478517 7.291938 -4.606388 2.4012244 5.1839323 -2.680921 1.0189991 2.4055305 1.7529992 -6.4227095 -0.9509884 6.8338366 4.7725224 -3.1405456 -5.5034933 1.0527736 6.019969 -2.640382 -1.7122653 -1.0360391 4.618462 8.4254465 -4.237001 -0.7695793 -0.18774733 -5.8286514 1.1096843 8.792583 -4.291233 -12.717284 2.4325 -3.441363 2.197973 3.7657757 0.27552146 -1.7620504 -6.9800344 -1.1196473 -0.21574835 -1.611014 -2.6662889 6.4076157 -2.7783127 9.574111 3.106011 -2.027696 -5.1080985 -1.4303025 -0.49853867 5.3318853 -1.6157538 2.6864395 -1.9515976 2.9201634 -0.6280142 -5.111488 1.9484278 6.606428 -1.8795729 -7.3179665 -2.2019057 3.8482697 -1.681299 -5.8703604 2.2103248 -2.4391243 1.8358183 5.926994 -1.8440768 -0.12258789 -0.8164277 -7.010563 -0.92206365 3.55296 -1.7085599 -2.0540922 -1.9568183 2.4216993 -9.378604 2.4842472 2.5111728 -0.37081534 0.16668285 0.1811973 -2.1994517 5.690335 2.6022043 -1.758645 6.2493525 -0.71342856 0.45059946 3.7363567 0.79332256 -1.9578416 3.4746568 -1.3377336 -3.7509875 2.0607858 -7.735325 -4.2872114 -2.8183465 -5.3024054 -0.8035588 5.9334354 -1.5506709 1.7846103 -4.3296614 3.9128613 7.9323044 1.5807687 -0.92901057 -3.7869787 -0.14003825 -2.8988943 0.8934443 1.5644948 -2.7514913 0.047223754 -4.8795953 -3.4829447 -0.04182315 1.0360408 -1.3465155 2.4409368 -0.27784625 -2.5145292 2.9884858 1.4629271 5.44519 3.0327067 -0.46987414 -3.7085154 -0.4646179 2.1671975 -5.4102387 1.2691637 -4.955213 -0.64675015 -3.9420617 -4.9708223 3.6387703 -6.157323 -0.24418586 -1.2997425 1.0013692 1.2425694 5.2624145 3.901889 -2.2684991 0.067227215 9.53154 7.834252 -2.4334643 4.476647 5.259433 1.8808978 -1.2399373 -7.224403 -7.0677156 -4.7212586 5.620919 4.327222 -5.247899 3.887952 -0.97700024 5.7964864 0.8164257 0.64167756 1.1967392 5.552587 -0.97345406 1.4522212 -3.1103623 2.4123435 -1.5570533 2.6500285 2.6015759	Anthracene-1,8,9-triol is an anthracenetriol that is anthracene substituted by hydroxy groups at positions 1, 8 and 9. It is a tautomer of an anthralin.
49852307	1.0792438 12.571239 2.4971142 -0.5243567 1.0680754 -23.32499 2.2491422 7.3237395 13.101149 4.1644654 5.173405 -7.4001403 -7.0081787 9.305067 2.113726 -5.5209026 3.4060533 -3.9392557 -23.2335 12.31854 -12.011527 -15.959753 -13.729643 -6.62858 -10.328203 1.6224946 1.211728 8.582931 -2.0571911 -9.616558 -1.3725382 -2.9073317 4.251914 9.870096 17.337585 3.4707987 0.9724014 9.360405 0.757761 0.56355625 -9.829494 6.4406347 -1.24841 -3.8951447 -8.05007 1.2041377 3.437751 3.3257117 -2.6729507 10.497823 15.782896 -3.8924687 9.479816 5.6014614 15.31994 -3.9409304 -3.5182023 0.82862705 -8.657525 -2.9310167 5.1577106 -5.009964 3.574243 5.330236 -6.7512 3.3797262 5.6105576 4.4122696 4.140613 -6.1499076 3.6032512 6.659004 -14.314099 3.562465 -2.4294422 -4.725567 -19.4379 9.908958 2.3670688 4.976603 -8.208388 -12.859942 -3.3589764 2.4814672 1.4893265 -3.3302689 11.321233 7.186537 8.700137 -4.8046255 -2.8790586 -1.0668441 1.5365579 4.779645 -7.718587 -0.6486511 12.368732 -0.6503663 1.9958661 -3.1869962 8.012597 1.6058625 -15.45153 -2.0068204 5.5824413 -0.44321334 0.6290396 -4.1091847 2.632927 11.026197 -11.383785 -1.2675054 -1.3062073 -0.8866004 17.105228 -4.6854677 -1.2064961 0.52972734 12.628952 8.246354 13.130254 -1.1262789 -18.004057 -4.693982 9.528424 -19.54717 21.509958 12.451173 -5.573445 13.432971 4.533061 4.505694 -16.415968 15.995721 24.545107 4.0522466 10.565888 -1.0545232 18.881386 15.724903 -0.8698294 -3.868051 2.52729 8.314802 25.149033 -9.585306 -3.4531202 20.926226 -12.698576 0.8504845 11.335857 4.1214027 -18.40669 -1.0978012 1.1395314 5.0366693 18.58556 10.959243 16.739813 -7.336182 -15.6607 2.271474 -16.190836 -3.9003408 6.3385634 -10.282223 28.142157 8.261778 -15.926318 -1.5890205 8.772555 10.423775 10.357836 -4.383214 -1.5581405 -3.5449665 17.10089 10.885635 3.9804366 1.3386114 -5.838958 2.253753 -10.626716 -1.6086439 3.1057246 -5.5542073 0.0495653 -5.196239 2.4568229 -3.5035408 11.682749 7.84893 4.801681 3.150553 -5.3711967 6.207825 5.2247005 -1.9978746 -4.3151054 0.034912564 -6.39351 -7.100063 7.203817 15.911738 6.9682393 4.6551614 1.9191277 -1.5326499 5.948138 10.833267 2.535454 -1.7394774 -6.020971 2.0488973 -2.8958006 6.8374057 -2.356671 2.1587033 7.082565 -3.4501574 -3.4261854 -7.4616117 -5.988256 5.7719455 -6.820346 -11.171315 -6.8436174 -1.0365834 1.7823607 -0.7835171 -0.5619094 7.419372 0.89310735 1.125681 -2.6210275 -1.0379738 12.082149 -2.6847148 -8.568251 -5.438654 2.3121898 -4.5387807 -5.3275957 -4.8624477 9.460578 -1.1635863 4.005212 -3.8810902 -2.4224935 -2.6547585 8.118726 5.7005806 -1.1411964 4.3809333 2.91604 11.017637 0.850179 -16.196014 -4.9408293 1.6374837 -3.825115 -4.3784 0.057688028 -0.6197664 1.212647 -4.3264275 3.5980675 4.1492333 8.036436 -2.793763 1.6853861 3.3548975 7.1823945 0.061501026 16.774216 11.639226 1.9998984 -9.902578 2.9659023 6.248853 1.4120216 -7.4944324 -4.3367777 0.052089915 9.733648 -10.6033 -3.885891 -7.179843 9.547843 1.0100737 7.857299 -5.162944 17.39379 -6.296698 3.6824727 -13.645202 -6.641622 -1.5284092 7.504757 6.7252893	UDP-N-acetyl-beta-D-mannosaminouronate(3-) is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetyl-beta-D-mannosaminouronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-N-acetyl-beta-D-mannosaminouronic acid.
146170782	0.1225838 6.921286 -2.788083 -2.9008393 -0.6665662 -1.3034834 -4.747241 5.1362867 0.90232575 1.9620383 4.098216 -7.9839253 0.17402278 10.746799 -0.59641415 -3.9855046 1.3912166 2.0087576 -10.384443 3.171117 -3.847015 -2.901309 -2.6982894 -4.953707 -3.0720668 0.36061192 -0.32011127 5.3147073 -2.772698 -5.1233077 0.9967344 -0.26544303 1.6805013 5.9195523 4.636463 4.69972 0.6390372 4.0664845 -1.4638593 -1.012712 1.4628217 -0.8531438 -0.23634088 -3.1399837 -5.253134 0.92377543 3.7367756 0.2581728 1.9563673 1.8357403 4.279763 0.015253946 1.9850324 4.704709 -0.8943727 -3.9665775 0.7072201 -5.140818 -2.9605503 -1.5157273 -1.9124552 -1.9353325 1.600215 2.7732887 -2.0775912 -0.70440334 -0.48945114 3.1167247 -1.1292751 1.3148903 1.7387925 -0.8546709 -3.908445 -1.4751116 -2.9394624 0.03824511 -1.9323286 6.39061 5.548709 4.8215404 -1.8408002 -4.5543756 3.41563 3.484178 -2.1781056 0.9295008 2.9592988 2.5043576 6.4321723 -5.8198857 -3.7030094 -1.1432709 2.223017 -0.70307815 -0.9227926 3.0065153 0.12822528 0.25421315 -0.65497565 3.644405 -2.085806 -2.340996 -6.3419523 -0.75333804 1.5181712 -0.18210723 2.8373682 1.7391258 -0.61434436 3.776839 -3.4162283 -1.2789214 -4.4986873 -4.0525837 5.896561 -2.320465 2.0216856 1.7348232 2.544143 7.136972 5.098062 -0.23121151 -8.54798 -1.7788595 4.409171 -4.236378 9.074829 3.5591478 0.5936796 4.666582 6.778605 -1.243128 -8.132364 2.1637487 10.072959 0.5360358 3.145705 0.78044033 7.5809226 7.2460594 -2.727419 -2.155812 -1.6982639 5.3014336 7.366972 -3.6079922 -4.3074193 6.8073697 -6.059997 0.18051726 5.7001696 -0.16843404 -11.792518 0.947765 -2.6158447 -1.1254482 6.2184877 3.6888268 3.5045238 -5.22812 -2.0321434 -0.47073585 -9.35755 -3.1326818 4.3483167 -5.4451103 7.6912866 4.2221265 -0.6995968 0.9182325 0.8562902 -1.9546785 4.996324 -2.726527 0.9088511 -1.8454736 5.0932713 2.2415342 -1.2082987 0.24393773 1.8838663 -1.6164017 -0.8869166 -0.23447561 3.9986541 -2.0241365 -1.4609973 4.51958 0.819319 -0.7710448 6.308756 3.057395 -2.5412843 -1.2580395 -2.5260756 0.75043464 -1.9554801 -1.7481389 -0.21282145 -0.38994545 0.8138202 -5.281194 1.084496 3.6467388 0.547891 2.890648 1.2202578 -3.8016703 5.19794 1.284756 1.8668644 5.210248 4.034306 4.9344764 3.095755 1.7659211 -0.6065396 4.1335278 -1.5293427 -2.1412199 -0.87141097 -9.013507 -4.951996 -0.2375927 -9.024624 -1.74843 2.893293 -5.0626097 1.0337278 -3.3726592 -1.5096757 4.070385 -0.24254185 -2.2705996 -1.2415822 -0.14375283 3.349502 1.5935589 3.1725705 0.4186105 1.1987514 -7.843891 -4.5479283 -1.9040842 2.5044377 0.09737049 4.9384947 1.0681248 -1.9598988 1.7832268 5.281591 1.8511331 3.7177322 1.4203649 -2.427384 -0.97027993 2.730166 -5.3655887 -1.3057699 -4.482647 0.512266 -3.5865698 -5.4782615 4.099256 -2.247773 1.5224413 -0.06820108 -1.2523669 1.5515814 1.6168772 1.1397144 0.65359753 0.42152375 3.1401274 6.7986336 0.80624276 3.294455 -1.4191473 1.0344274 -2.5024464 -2.9478228 -3.3427439 -1.2060022 1.820869 4.75785 -1.8750192 -0.14655873 0.30595165 3.258975 0.36996523 0.09017488 -0.13600953 6.615538 -4.078504 0.68140334 -4.948763 0.82420105 1.8741137 0.099399574 2.1016483	8-(4-hydroxybutyl)-6-methyllumazine is a pteridine that is lumazine substituted with a 4-hydroxybutyl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine.
25732	-0.9644229 0.77351314 -1.497985 -0.633152 0.54362977 -2.3583786 -1.8899882 -0.08707772 -3.2336483 1.5808585 1.7079111 -2.273218 1.7317648 4.863078 1.7258428 -1.6180001 1.6071857 1.1894076 -5.2936873 2.7806838 -1.7821009 -1.2977426 0.3922482 -2.4015486 -0.7321161 -0.51745784 -2.1122708 2.605556 -0.99116343 -2.7472277 -0.6671418 -0.06745471 1.2954757 3.3999531 0.69380677 0.7095727 1.6315215 2.6205933 0.06867642 -0.4835325 -0.81343305 1.3505678 1.1985598 -2.1204035 -2.2262418 -1.3850223 3.952253 -2.2373307 -0.6007465 0.41193545 3.9060857 0.0036203265 1.5470657 1.0033305 -0.93889517 1.0550245 -1.86695 -2.6130288 -1.9714533 -1.2952701 0.012173384 -1.352431 0.6761378 2.797569 -0.16404074 0.51001394 -0.22648576 0.085980475 -0.5952585 0.3925609 -0.48329574 1.2706974 -2.2131124 0.97858906 -1.0183929 -1.1669601 -1.5698386 2.2893336 2.9625866 1.495527 1.8031464 -1.2477707 0.061323434 1.1841155 -0.7346024 -0.81632334 2.247434 -0.81745434 4.2049603 -0.7382794 -1.636362 -3.909491 -0.51967704 -0.34231144 -0.48316067 1.004413 1.3075324 0.23522134 -1.7547995 0.5171747 0.31928137 -1.9055766 -1.2179074 -0.97134554 0.9066104 1.9322095 1.192663 -1.8046434 1.0647613 3.4720986 -2.9286864 -0.2611476 -3.37418 -2.3075538 2.3692997 -0.6190533 1.7421081 -0.11132679 -0.31564435 2.3026817 1.272593 -1.3440078 -1.7535255 0.050227538 3.4511733 -4.701623 2.831387 3.8615124 0.9643202 2.78281 2.331279 -1.4524076 -3.4983168 -0.21110637 2.5474422 1.2291405 -0.72293055 -1.6548461 0.6126107 0.046994194 -0.93188965 1.9918896 1.1297789 0.8578352 4.9325004 -3.6203415 -1.4247499 1.6254723 -3.6423147 0.30766207 2.6560829 -3.73037 -4.593694 2.319853 -2.684376 -0.09693423 -0.1704022 1.3726904 0.91744405 -2.9395027 0.8931146 -0.6403672 -1.5770947 -0.5742571 2.5172763 -0.73400164 5.1938634 3.0685449 -1.2445251 -1.9003083 1.3986721 1.372832 3.0476513 0.6752832 2.3758564 -2.7454293 3.9014895 -0.6648118 -3.3598683 0.1452511 3.4750516 -0.03061542 -1.6032 -1.1948818 2.24492 0.5691919 -5.3674793 1.9378359 -0.062072173 0.8829358 5.6943607 -0.7152471 -1.2003412 -2.6085231 -0.96779996 -1.3732098 1.6728506 -0.21892338 0.14919578 -0.1282945 0.5599148 -2.847049 0.70813465 0.74808955 0.056045473 -0.71252096 0.061273903 -0.9752919 4.2128735 1.5104256 -0.97846985 3.9218001 1.75566 1.3248947 3.1410205 2.159825 -1.92784 3.3732052 -0.86822265 -1.1997528 0.89004695 -5.1268706 -2.59332 -2.8536267 -4.655352 -0.36367422 2.9473276 -1.0907161 0.7897283 -1.2626538 2.72201 5.9652314 0.36627817 -2.178921 -0.111818835 2.0044742 -2.1859398 0.9160833 -0.24316925 -1.3920987 2.1452992 -1.315404 -1.2795559 0.7553275 -1.6410906 -2.1392171 1.9530493 -0.7305877 -3.6864982 0.89538455 -0.06404895 3.287588 2.9809086 1.0724736 -1.8969331 0.5461857 1.7161478 -1.2040269 -0.29085916 -4.0820813 -0.70465016 -0.57359916 -3.968208 1.6917138 -2.0089126 -1.3970078 -0.56434673 0.7174449 0.5627234 1.8915447 0.27472603 -0.6882556 1.8604343 3.3963327 4.252986 -3.3606305 1.3600726 4.0958676 -0.50268775 -0.9235869 -2.9723682 -2.957966 -3.3205752 3.812271 1.375924 0.14293697 2.4029887 -0.7590886 0.7171951 0.5979914 2.5096238 0.5755092 3.5581706 -1.871568 0.54039335 -3.0794408 -0.09036809 2.2520695 1.5331889 0.35135484	4-(trimethylsilyl)phenol is an organosilicon compound that is phenol substituted by a trimethylsilyl group at position 4. It is a member of phenols and an organosilicon compound.
4097574	3.3255742 4.930431 1.6025048 -0.43916798 0.40622178 -4.6406326 1.2202895 4.2016435 2.0183764 2.298754 4.390174 -1.4386955 -1.8969413 1.7941672 -0.0054889545 -2.7216926 -0.046458215 0.12046822 -4.0683722 2.597235 -4.7768817 -4.040066 -4.661548 -0.37219965 -3.9837132 1.0306244 -0.87705463 1.5065008 -1.8724762 -1.6616124 -2.0279536 -0.43003124 0.7384631 1.4335027 3.8122754 1.5860488 1.5102654 2.4478016 -1.2254941 -0.013703629 -3.622433 0.7819872 -1.3768607 -2.5127733 -2.785677 2.7996545 2.9599836 -1.3912091 -1.8085437 -2.4744916 6.202459 -1.9925172 2.9192758 1.8002187 4.310291 -1.3130693 -0.517337 -1.4943168 -4.2270355 -1.9889166 2.329936 -1.6493517 1.4240448 2.1077764 1.2448326 1.3181119 1.1624553 -0.20362964 2.275126 -1.1906408 0.85196567 2.0496244 -4.903458 0.7394392 -0.10540048 -0.13836244 -4.412647 0.57547075 0.7195832 -0.106493615 -4.2423606e-05 -3.4287364 -1.4500777 -2.0942001 -1.4568658 -0.27028164 4.3208647 2.477535 2.4086099 0.22576503 -0.9455598 -0.16254991 0.9799819 -1.2345954 -3.4333851 1.4408771 5.653093 -0.87741256 3.0281749 0.19008797 3.9366467 2.2958982 -2.7880805 -1.1540743 -2.8400211 -1.8679618 0.05213107 -1.1958113 3.5257795 3.4505227 -4.50472 -1.8024981 -0.24362049 0.79853815 4.684161 1.8696127 -0.70492727 -3.2469888 2.4535308 0.31507313 4.8294697 -0.60428405 -7.9093943 0.77833056 1.019138 -3.6090093 4.0826664 3.730759 0.7285389 3.3613858 1.4288011 1.026772 -3.2595742 2.0077972 4.1786146 0.7018316 5.847529 -0.522634 4.3524203 1.5365151 1.0654368 -0.055005237 -1.1613269 2.4471674 4.3296237 -3.609362 0.8821912 5.7245483 -2.1267707 0.90524256 3.1465294 1.5955977 -5.3873305 -2.4275918 0.83489645 2.2514668 3.3830302 4.117152 2.6267467 -0.31756985 -0.83001304 2.2678533 -4.4830074 -0.7905847 1.3247205 -3.2195983 3.4772468 0.24393298 -4.70436 -0.3510039 3.0898862 4.026722 2.0657601 -1.8044978 -1.3463448 -1.8497924 5.0999007 1.9132434 5.174187 -0.35077006 -2.051981 0.97254044 -2.0710733 -1.5671424 -0.4582899 -0.79510725 1.3169979 -0.61853117 1.332229 -0.5035219 1.1198099 4.8396835 1.6649612 0.054163113 -3.3726633 0.57483375 2.677665 -1.0095493 -3.794769 -0.5980725 -4.883259 -2.0404937 3.6567318 4.2776704 2.3563735 2.0245347 -0.12971914 1.6116514 4.0161695 4.349881 -0.3979505 -0.5733745 -1.3628705 0.3903669 -1.7962871 -0.8955452 0.167842 2.008742 4.9919033 1.0338047 -2.5746133 -1.8678783 -1.1365678 2.0787108 -0.8476791 -3.8875992 0.06489559 -0.51356864 -1.0640504 -1.200982 -0.94825065 2.985806 -0.15429762 0.6591877 -0.22612396 -1.8169067 3.1524115 -3.305363 -0.15467021 -1.0421597 1.8596213 0.25621134 -0.15530589 -2.3648539 4.2010684 -0.2828127 -0.8059006 1.0580863 1.8271644 -0.70074344 1.1257725 -0.19798478 1.1238894 0.25072256 0.6865891 1.51414 -0.6083711 -2.780245 -0.25946832 0.22782402 0.59937024 0.14883456 0.902786 -1.1254522 2.3696067 -1.4090198 -0.27296704 -0.66730696 0.8979121 -1.5413288 0.32770666 2.5984213 3.840972 -3.1887012 3.8249686 2.3612835 1.1399451 -4.9769683 -0.25680426 1.8243282 3.189696 -3.4552493 -4.0283575 -0.9101937 1.9043705 -3.2155995 1.1348752 -2.0868883 -0.35672614 -0.26810783 2.8873477 -0.0043461546 0.749066 -2.1049395 0.8171079 -0.9955586 -3.1406872 2.8633156 2.4926772 2.3595648	Diphosphate(3-) is a trivalent inorganic anion obtained by removal of all three protons from diphosphoric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a diphosphate ion and a trivalent inorganic anion. It is a conjugate base of a diphosphate(2-). It is a conjugate acid of a diphosphate(4-).
244387	-2.5166159 4.619436 -2.632976 -0.82588655 -0.097557545 -8.376818 -6.2162213 -1.5593848 -1.2522914 1.2508171 8.954262 -8.112545 0.31572825 14.659303 5.8850636 0.17855106 5.225419 0.8651738 -11.877296 7.7862425 -1.4488876 -4.808017 0.1648561 -5.057835 -1.6605381 -0.37254617 -1.3498921 10.742291 -1.1684998 -1.312202 2.972265 -1.9732909 5.100355 5.7044005 1.860927 3.6335955 0.8015827 1.686661 -0.3822419 -4.0597754 -0.6941166 5.431128 -0.27344087 -6.8080974 3.4226484 -8.501325 7.839799 -7.24024 2.799189 4.7552357 6.227653 -2.5887475 4.288801 4.003857 -0.61693114 3.0834253 -5.1969256 -3.7893627 -4.9663672 -2.2648895 -3.078912 -1.234856 -5.3301525 5.1964192 0.090115495 -4.430652 1.7828152 2.1652365 -0.08706531 3.876999 1.947373 0.24622002 0.19084848 1.8184619 -0.19673027 -3.497898 -9.142879 11.910653 8.085244 7.7550683 -0.41394338 -5.266355 -0.27560782 -0.5556813 1.2340474 -2.30693 -3.0644705 -6.535416 11.714557 -3.6227953 -2.764499 -5.223153 0.8527421 0.6380706 2.1001565 3.306042 2.4075596 0.9371856 -2.028225 -1.1917765 0.27243498 -9.862981 -7.683258 -3.48596 4.615305 4.906317 -0.6788271 -8.332876 2.5712855 1.7805 -4.0268445 -3.2609844 -5.080611 -1.7997321 8.51852 -4.02546 2.3153372 -1.2575029 2.1806552 4.536995 4.7048697 0.6059945 -3.6219087 -0.831887 9.573429 -9.905975 7.3964157 4.35341 -5.842027 3.9058158 3.3837266 1.6135727 -9.55828 2.5151358 11.017455 5.359788 0.11646196 -0.8760133 2.4271834 8.501972 -3.744565 -1.362511 -2.907373 4.231812 9.315273 -7.0822206 -2.3968606 0.83542943 -6.5032306 2.5752792 7.6154246 -2.920408 -14.275393 3.8279412 -2.9177995 2.3664978 6.5360303 -0.37999547 1.153809 -9.155468 -5.956761 0.99630636 -2.3300755 -3.046924 8.470288 -3.4163249 11.046887 7.717653 -4.636881 -5.3241477 1.2745533 2.5229948 5.8119264 -1.8694915 1.9905133 -2.866819 3.7381532 2.9046519 -4.303683 3.1250467 4.3178577 -0.0007906407 -7.9747953 -4.194533 4.1472077 -2.955544 -6.155785 2.4411414 0.7321026 1.4529123 1.530045 -2.3821552 2.1776466 -0.7438866 -5.2539964 -0.78267604 4.4969144 -4.037498 -0.050686717 -0.1887644 3.340663 -7.362398 3.1169925 4.402674 2.5047202 0.51613164 -2.7120566 -1.4078512 4.788045 2.6547859 -2.064912 4.860035 0.48345417 -2.9951715 3.8961043 2.4393377 0.06221094 4.475904 -0.67270255 -2.3262784 5.2766843 -9.768286 -5.46592 -0.31676668 -6.498951 -3.207378 6.852238 -2.3613853 0.9693685 -3.0704253 5.0095763 9.304196 2.3623116 -2.874211 -2.2214777 0.25111973 -3.1465933 0.39156812 -0.8252573 -3.688999 -0.73450947 -5.801048 -4.9787297 -1.254116 1.3046949 -1.9431232 3.5539048 -0.46110123 -2.1128278 -0.43112445 -0.27037954 6.7487273 4.831388 0.15569833 -3.6616452 -0.7638903 2.7995117 -6.181197 0.24829209 -4.6476645 -3.2692592 -5.4911 -5.3615956 3.6528347 -6.8371377 -0.22762379 -1.9194782 0.89573765 0.22721487 4.646927 3.3767083 -4.3615923 1.3952628 8.849491 10.002387 -2.5830398 5.495344 4.911631 3.056099 -0.7375526 -12.876191 -7.0862803 -8.9190645 9.04558 6.5110626 -5.658665 3.8835833 -0.32129127 8.278785 0.12839472 0.37589416 0.5819897 10.046489 -2.7637534 2.041254 -5.762664 1.0868955 -2.7701368 1.830617 8.189397	2,3-dihydro-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6 and 7 and a hydroxy group at position 4'. It has a role as a plant metabolite. It is a methoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a flavanone.
5460758	3.269481 3.0537043 -0.32346815 -2.306542 -3.1023607 -2.8394856 -1.6380945 0.88025993 -0.7968102 1.9744313 1.9925345 -0.88313866 -0.2609459 0.25341752 -1.1312355 -1.7236104 1.2357444 0.3611933 -0.4256115 2.7889516 -3.5881925 -2.4766352 -3.474327 -2.8252292 -1.9780086 1.0040485 0.64404345 2.6164963 -0.38525262 -2.1168396 -0.79730463 -1.2678002 0.78945196 3.5466194 4.084628 0.5348594 0.08513732 0.9431579 1.1777681 3.3126957 -3.4259555 1.1024225 2.9450247 0.4577112 -0.2050201 0.7477214 1.4985616 -1.3642429 -3.2309864 -0.06068003 4.2886076 -0.7707117 1.4095345 2.4583304 1.9637856 1.9540792 1.243331 -0.025363572 -2.0127554 0.71187717 1.533659 -1.5089629 -1.5567149 1.0998514 -1.6412317 1.4488299 0.9475091 1.4124516 0.2041074 -0.42799637 0.57146513 2.941785 -2.5557277 -3.7634366 -1.462643 -2.7081168 -2.460799 1.4837549 1.8271565 2.005157 -2.049383 -4.1408787 -0.5820132 2.112371 2.3434997 -2.0940716 -0.7817796 1.3272972 2.6805694 -1.1584295 -0.87082064 -0.63753676 -2.655196 2.1062393 -2.815618 2.354514 0.26894286 -1.3887943 -2.0720813 -1.1634157 2.5340152 -5.3482246 -3.1272898 -1.6705837 1.4197406 -0.89791316 -2.5771556 -2.6921072 -1.9347823 2.4321039 -0.8544785 -0.09541239 -0.29458642 -0.20813803 4.1391153 -1.9811221 1.5153964 -0.8192502 2.8770192 2.299737 1.9574472 -1.9170644 -2.4526823 -1.7550731 2.490452 -3.1632211 5.5331783 2.3327725 -0.07264626 1.4660368 2.0597508 1.3335552 -5.4156747 2.4060864 4.9632573 2.0814958 3.0664237 0.1681552 4.8319364 2.3499835 -0.070702784 -1.1902854 -0.53778976 3.5272796 1.7074034 -1.7060266 -1.5308291 3.976354 0.15052366 1.0329796 -0.8214154 0.4921647 -2.9237733 -1.5445668 0.7667556 -1.8498235 3.7225385 0.10337216 1.2875364 -2.1046731 -3.9181616 0.5941485 -2.664658 -1.1693243 -1.3122435 -5.478237 4.843076 1.4793571 -1.9115192 0.4665166 -1.4288368 -0.80454797 2.1781206 0.4731124 0.07990715 -0.88463295 -0.6372509 3.2245996 1.3548055 0.23121753 2.5322835 0.26058167 -3.0186737 0.2442482 0.5349554 -2.4739647 -1.747772 1.2369034 -0.24006945 1.3306855 5.15011 2.9287877 2.1233587 -0.5047929 -3.355608 0.45090693 2.5408936 -0.16141286 -0.13171536 -0.67639846 -0.60856605 -1.2222326 1.371842 4.8326764 -0.6534404 1.5648272 2.6099753 0.64400256 1.1016809 4.186083 -0.06511322 0.3905915 0.53204787 0.8195082 4.389481 0.5186746 -2.093465 -3.5755243 -0.24202116 1.5450866 2.886194 -2.5474694 -2.4331312 0.6306849 -2.6220016 -2.2460136 1.3541126 -0.966351 -2.0408747 -0.56953496 -1.5812188 0.971449 0.50924975 -0.9290932 1.9400274 1.477156 1.6766446 -0.5181016 1.1333826 -0.50244147 0.8284492 -2.5790033 -3.5492141 0.3904877 -1.020157 -2.5978782 2.3816705 3.2396514 -1.3779263 -1.6310385 3.6063643 1.4822801 -0.056824595 1.0463215 -0.7136079 2.5962436 3.536051 -3.369107 1.4788585 -2.6607718 -1.6908501 -0.6829101 -1.398515 0.34841412 -3.8398833 -0.90969247 -0.888863 0.55166173 3.5019336 1.1570357 -0.5161269 2.0987887 3.2429557 5.1135426 2.9786053 -2.3790598 1.5746937 -1.8117445 -3.8098075 -2.0022256 -2.3520384 -2.0470426 -0.44310224 -0.40258193 1.0932274 -3.6141415 -1.066997 -1.2051183 1.498945 -0.38288203 4.719574 -0.79541606 2.8100755 -0.5541066 -0.4245773 -5.051769 0.20748731 -0.9853204 1.4545652 2.3237157	2,3,4,5-tetrahydrodipicolinate(2-) is a dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 2,3,4,5-tetrahydrodipicolinic acid. It derives from a dipicolinate(2-). It is a conjugate base of a 2,3,4,5-tetrahydrodipicolinic acid.
6918261	1.7347392 8.21894 -2.7000887 -2.813922 2.9032588 -10.488302 -12.17974 2.738084 -3.948291 11.538226 13.317382 -10.8731365 -4.1297264 16.527372 1.53591 0.21855417 12.513073 -1.9651145 -18.687017 10.347893 -18.382862 -6.887819 -2.8596997 -13.99813 -8.206001 5.119728 2.4698205 18.6641 -1.9159548 -4.594227 -3.1390755 2.7693307 4.1269703 12.85663 5.224199 2.9538689 7.3091893 11.671779 -7.6003757 -0.80806595 -10.653092 -1.1900495 8.135111 -3.3640757 -8.786692 -6.8775916 10.4092045 -6.667303 -2.1936276 7.9473567 10.5802 4.819973 11.190584 -0.34196502 0.46918893 6.7672276 -2.849929 -2.5347302 -6.1004624 -4.366389 5.8142586 -4.994754 -3.0600312 8.30632 0.12060055 -1.735242 3.6080093 1.5770878 5.8228045 0.4829013 -3.787652 5.2462053 -1.8677273 5.074404 -1.0191607 -9.599512 -6.21402 14.18656 14.655796 4.742178 4.702525 -5.4210477 -2.2257168 4.410331 4.1359925 -9.454667 4.7215114 -0.7087855 22.69377 -3.9153843 -2.2014582 -12.158874 0.069740124 1.5577509 -2.0291119 3.3056676 6.507551 -2.886553 -6.790653 6.3049054 3.070868 -5.559393 -9.807161 0.18137333 2.0900402 9.936493 -5.3705134 -3.2855535 0.78886807 13.335106 -15.616869 1.733435 1.9100256 -4.792331 6.225514 -10.066457 -3.5255253 1.8690013 4.1463904 13.808308 11.7087755 -0.7679478 -12.391825 -6.6325903 10.715719 -18.77031 17.255875 13.76088 -3.0765386 12.800266 12.019214 -5.8107157 -16.756922 7.9366403 14.983624 7.8399863 5.527771 -2.9646404 8.704058 6.9648275 -10.14356 4.0754566 6.4597254 13.068584 16.88117 -17.88829 -10.443891 12.394733 -13.131493 5.525891 6.199956 -10.881307 -8.932455 6.9846387 -2.2925756 -0.8961601 11.859162 9.42256 9.320758 -7.097655 -7.409451 -0.017004464 -10.578527 -4.0205154 -4.2711825 -4.9302387 18.914982 4.6858397 -9.3234625 -4.7076244 -0.61977106 3.9441998 11.664896 -1.2736973 5.172607 -9.57514 13.096482 7.39248 -10.476223 1.7875385 10.485205 8.234978 -11.711555 -4.1778398 13.492205 3.629601 -8.947965 0.38365063 5.913126 7.661581 18.155518 9.530046 2.9664507 -9.322429 -2.512506 -0.6689065 7.5975127 0.851906 -1.013384 7.493068 3.2020595 -6.7791295 7.2238026 8.523604 5.464951 3.5228665 -4.7490673 -4.01685 7.156217 8.677345 -6.7152686 5.531696 -0.5612255 -2.917199 9.811768 7.284936 -6.1137996 1.3166124 -5.811814 -5.0073037 7.31957 -11.790764 -12.887953 -5.4460196 -12.116721 -8.345408 -0.6327441 0.8461584 2.2167168 4.2893486 4.5793834 17.00127 5.3386283 -3.9230368 -2.0939415 6.0572333 2.4233963 6.1463 -1.8384653 -7.325213 -2.3150396 -6.4937234 -5.5016394 6.459512 -2.6879363 -0.2768698 10.012083 3.7905385 -10.501441 -0.37231004 4.668202 12.905964 9.545896 3.7418435 -11.153176 4.3128176 8.404165 -14.696699 -1.9436498 -5.8137355 -5.575277 -1.5749415 -5.8502927 -0.18212134 -9.495815 -9.210928 1.8853333 -2.5717206 6.7460465 2.7916653 0.7953629 -4.5728197 2.5473692 12.457552 24.703573 -2.6082883 -1.0116948 -0.7912816 0.837358 -8.260035 -19.171778 -9.755414 -12.312621 6.2401266 10.347242 -8.67756 -5.59112 -8.830881 13.21656 9.11402 8.784017 1.5263472 19.069782 -2.2385569 4.3053107 -17.03754 3.7995055 4.9620523 7.5243936 11.197405	RU 58668 is a 17beta-hydroxy steroid that is 17beta-estradiol in the the hydrogen at the 11beta position has been replaced by a p-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl group. RU 58668 is a pure anti-estrogen that downregulates estrogen receptor expression (IC50 = 0.04 nM). It has a role as an antineoplastic agent, an anti-estrogen and an estrogen receptor antagonist. It is a 17beta-hydroxy steroid, a 3-hydroxy steroid, a sulfone, an organofluorine compound and an aromatic ether.
222023	-1.9416007 2.7429001 -0.7196566 -2.8729167 -0.37566176 -4.0955667 -2.9210536 0.77701104 -3.4021451 1.3881369 3.0895076 -2.2980666 0.26376086 1.0563228 1.3594762 -1.6869926 -0.22660682 -0.9175547 -3.903687 2.3358226 -3.0194337 -1.2779983 -0.5457689 -2.8549194 -0.44448844 -1.1983268 0.57963604 3.0406227 -0.33524892 -3.656629 -0.098390825 -1.9935284 0.41379878 1.5988191 0.62921584 2.9872513 1.4437454 0.8618942 -0.16552208 1.2854252 -1.1289417 2.003047 0.8184565 -1.3420675 -2.6787775 -1.4881281 2.9897945 -0.42425886 -0.6917116 2.5586863 4.0597243 0.5011797 1.134486 1.035266 -0.24197522 -1.068796 0.42292872 -1.1874925 -2.0956926 -0.4177193 0.01513806 -0.39556935 2.014886 1.7361357 -1.815644 2.8356235 0.44434077 0.21478704 -0.7556423 0.86737114 -0.7064421 3.3246844 -3.6304677 0.08085658 -1.893197 -0.43366888 -2.921498 2.1247334 1.673538 3.7559936 -0.75514185 -1.4295366 -0.090283334 1.4513478 -0.13322005 -2.322126 1.7306938 -1.3617315 4.3932457 0.37512642 -1.0661802 -3.0313113 -0.5029868 2.6513205 0.008885205 1.3367375 0.0694814 0.38316217 -3.7975976 -0.45409775 -0.24048516 -1.0141305 -2.0378153 -1.9703664 1.0993108 -0.45011944 -1.5529449 -1.8231809 0.27926174 1.4866784 -1.8048581 -3.623773 -3.9932854 -0.75113577 2.519685 -2.4315927 2.2266524 2.4799483 -0.15194118 2.9265969 -0.077253625 -0.096380055 -1.8412955 -0.33353966 4.0413337 -3.9126985 3.533223 4.276333 0.42976362 0.457914 3.7351627 1.1801839 -5.2889533 2.8185117 1.9347165 0.44137502 -2.623539 -2.745032 2.7479813 1.5539863 -1.5456947 -0.509609 -0.11074796 2.6057646 5.979476 -5.3014936 -0.2845401 1.187963 -3.471262 0.326846 3.2477303 -3.2177088 -6.3192806 2.5151398 0.27336156 -1.2050965 1.4537418 -0.034209058 2.041575 -4.4183035 -1.9140806 -0.71695894 -2.1609821 -2.4669683 1.4407537 -1.0877349 5.6179733 2.3292418 -2.446809 -1.361038 -0.4796446 0.5770385 2.8927684 0.9530095 1.2281594 -3.1722372 4.2357574 2.3720288 -4.8931108 -3.2849483 3.869437 0.16730559 -2.3024676 1.2223032 2.059254 1.4623681 -3.9519014 2.0871296 -0.6292819 0.9195552 3.8147554 0.06079273 0.11305363 -2.9090407 -1.8364749 -1.4492891 2.627969 1.0839802 0.4206056 0.15547124 -0.26143175 -3.9049094 0.9955344 2.709021 0.009040426 -0.117789246 1.8203261 -0.35824442 2.8952308 1.5702214 0.29933763 2.0814338 -0.0064199343 0.7135963 1.6607004 1.8674887 -2.5493045 1.4706382 0.26581296 -0.70483166 1.3180884 -2.0326703 -3.1027982 -1.2247394 -4.4403105 1.2902986 2.232114 0.62363374 -1.6118778 0.8890412 0.88757163 4.2025704 -0.6805585 -1.34079 0.48950735 0.5509294 -1.6141894 -0.02616695 -0.48362148 -0.8022454 0.58553654 -0.34720543 -0.4866919 -0.68386877 -0.07503006 -1.3686229 0.5529366 -0.35962138 -3.2177358 1.496954 1.5229176 3.4002852 2.194755 0.010731824 -2.2378876 -0.11180587 2.4448514 -1.2308531 0.7099427 -1.6845324 -0.8380204 -1.3739951 -2.95487 1.2062261 -2.0585847 -0.24594702 -1.1198076 1.8493006 1.8801492 0.83474827 0.56209314 -1.6344126 0.82825476 3.97367 5.0017614 -2.3330364 1.3130056 2.8961165 0.038846046 0.07962258 -4.2670245 -1.8945155 -1.5731671 3.9498398 2.8878133 -0.916847 1.8773488 0.27958375 2.4919157 -0.49185175 3.2901912 0.3351915 3.5127409 -2.894546 -0.16972058 -4.2051086 -0.54795045 0.65176606 0.94542944 1.750841	N-(1-phenylethyl)acetamide is a member of the class of acetamides resulting from the formal condensation of the amino group of 1-phenylethylamine with 1 mol eq. of acetic acid. It is a member of acetamides and a secondary carboxamide. It derives from a 1-phenylethylamine.
9568620	-1.9286047 5.725366 -5.064544 -1.3388433 -1.360202 -3.4375803 -7.2298603 4.417578 -2.6389098 2.466933 4.692821 -7.9516363 1.2068226 9.907858 2.4020972 -1.4507668 3.3924513 1.9920473 -9.528185 2.9841318 -5.378048 1.3043189 -1.8068748 -4.719602 -1.9111874 -2.4778082 -3.2639384 6.316643 -3.5493567 -3.6053069 -1.334529 -0.19157752 4.6011887 3.559583 1.8087679 3.2458363 0.99268484 0.5915647 0.6369134 -1.3349359 -0.8394155 0.54213625 -1.7598004 -2.9810655 -2.3677387 -1.9073471 7.1925387 -3.3984025 -0.83516574 0.16803712 6.2834744 -1.1273066 2.4137044 4.9800115 -2.2328625 -1.602452 -3.5843287 -5.832738 -4.2231693 -1.3803103 -1.252273 0.18856195 -1.7761183 0.11583404 -0.81130886 2.3531263 0.53328913 1.7950418 -1.4359651 2.6993382 1.4670253 0.9292706 -0.9017675 -0.36148536 -1.3506627 -2.6875303 -4.9130664 6.5597143 8.904502 6.501199 1.0112582 -5.487775 1.7542844 3.9566383 -1.2166774 -1.9233667 2.2203817 -1.3322214 8.80588 -5.5762343 -2.1432161 -5.5560036 -0.12806135 -1.4317986 -2.4410527 2.4651098 -0.1120141 -2.3827055 -3.3777335 0.8660781 -2.352092 -3.3326526 -6.0861588 -2.8068304 5.7465134 0.8254051 2.4277737 -3.0562584 0.38906783 4.0474563 -4.730175 -1.8267876 -3.4259226 -2.185625 6.934687 -2.3233545 0.6836609 -0.9841179 5.1591 5.498216 2.3146276 -2.3944554 -7.3137903 -2.4178803 7.4122267 -5.9791193 6.806011 5.7080393 0.64897084 4.12829 4.250237 -2.3394694 -6.932278 1.5363532 8.176617 2.3642583 1.5582554 -4.547554 2.7961242 7.117141 -0.8266612 -1.4181963 1.4199823 6.132903 9.2257595 -2.6287494 -2.8825872 5.896543 -6.446644 -1.3914062 6.7510166 -3.5738728 -11.960794 -0.4707812 -1.9555708 -1.9428632 3.9001443 1.5147048 0.49366584 -5.2275705 4.2513013e-05 0.8335961 -6.834354 -1.2802528 5.814855 -5.100047 9.315685 3.0867918 -1.9313655 -3.9163692 -1.4285223 -0.13938688 7.210242 -4.139978 3.6240354 -2.7177968 2.8838253 -0.3180614 -2.0746574 3.2648265 4.1263947 -1.3158909 -3.9599323 -4.1728644 4.4715075 -1.8055298 -5.9533844 3.889384 0.068014085 -0.44910413 9.822446 0.28432813 0.94285244 -1.8441821 -6.7374263 0.15040576 2.792275 -2.5298884 -0.897126 -0.82362527 1.9734596 -8.925829 2.5526166 3.4879813 2.0944803 3.1991477 0.45879957 -4.7984643 6.2660127 3.184378 -1.2595857 7.9749603 4.413885 3.99355 5.8897305 1.6832653 0.48835802 3.6899126 -2.8477776 -1.8014283 3.7476928 -12.19864 -4.4697223 -4.555711 -6.9938574 -0.15293926 7.5632277 -7.567293 1.5355505 -5.9801 0.6603568 6.909673 4.193604 -1.0677844 -1.5417112 -0.40866348 -1.883172 1.3366338 2.268606 -0.9608499 1.8164515 -11.239646 -6.3057327 0.86015016 0.04292722 -2.3921976 6.6925626 1.4217254 -3.7072499 2.7759626 4.770933 5.2379565 6.219104 0.21639138 -4.4398866 2.105327 4.3432865 -7.0598507 0.04860735 -7.2063575 -0.5499625 -3.2740562 -6.623552 3.1710143 -8.911731 -1.293077 -2.78126 1.9554415 1.7109997 4.0743146 2.5908551 -2.4161227 0.3365351 9.483454 9.277871 -4.334726 4.437265 4.2339272 -1.1945544 -2.841351 -8.857355 -6.9692116 -6.5310426 4.9965105 4.720075 -4.678312 0.3242499 -0.7322293 3.877736 0.715684 0.2772593 0.65310633 7.420036 -4.13185 4.690424 -2.472901 2.110078 0.5706194 0.7675718 2.241732	Azumolene is a 1,3-oxazole which is substituted by a [(2,4-dioxoimidazolidin-1-yl)imino]methyl group at position 2 and a 4-bromophenyl group at position 5. It is a muscle relaxant used for the treatment/prevention of malignant hyperthermia. It has a role as a ryanodine receptor modulator and a muscle relaxant. It is a member of 1,3-oxazoles, a member of bromobenzenes and an imidazolidine-2,4-dione. It is a conjugate acid of an azumolene(1-).
49791985	4.2228713 12.8073435 1.308629 0.171958 2.6407936 -19.751604 -1.987941 6.7702336 10.280939 6.401186 6.0866585 -7.936042 -7.622813 12.266351 2.8783362 -2.693175 4.7612157 -2.654912 -23.755726 10.612565 -9.942837 -13.809601 -11.967272 -3.796923 -10.864299 2.5890431 -1.975646 9.363713 -1.1614966 -8.21003 0.14460951 -0.38815594 1.956588 8.206141 16.82282 0.8782768 0.067615926 7.7853107 -0.79373056 -3.7574365 -10.552118 5.6630435 -0.66857684 -2.954866 -7.390045 0.3149074 4.0064435 1.4176482 -0.89033294 8.499998 12.365379 -4.3605933 8.37947 2.2767859 12.24736 -2.139525 -3.6060052 0.71097535 -8.314744 -3.6239724 5.0223856 -5.623725 3.1591034 7.144489 -4.5499945 -1.0351672 3.9141164 4.3426447 3.1184669 -5.657645 1.6851344 5.228834 -13.296862 5.3762527 0.21424046 -1.864819 -15.378928 10.976984 2.278433 4.271757 -6.418389 -9.437282 -1.6334643 1.8321582 0.4300577 -2.122794 11.171641 4.415596 8.701915 -5.9475045 -2.1877198 -2.8337967 2.3412726 0.43994945 -6.4282627 -0.36706498 10.2174 -1.1170669 3.2252965 -3.1558921 6.64528 1.8842696 -12.203551 -1.44197 6.2387037 0.869462 1.8707576 -2.9323866 2.439056 10.301542 -10.72807 -1.7732142 -0.57155335 -1.547765 16.842928 -3.956485 -1.9836615 -0.19099952 12.052979 5.8379064 11.799788 -1.4376813 -17.248014 -1.9445562 8.045621 -17.089672 18.40114 10.438449 -6.5630355 12.142294 2.8557847 3.854412 -14.500182 12.995578 21.43761 3.1340854 9.984459 0.37651145 12.794543 13.670618 -1.2001873 -2.7467067 0.9830435 5.519668 20.668821 -5.4120164 -4.737108 19.953049 -13.5711355 2.5024002 12.019986 3.2748187 -16.204065 -1.6928294 -1.494467 6.261628 16.18854 11.931663 14.263667 -7.99154 -11.553401 0.07131314 -14.724198 -3.1470573 3.6802123 -7.4897666 25.411343 7.6433487 -11.841371 -2.0595634 8.539491 8.041933 8.490885 -4.4267197 -1.1675537 -2.4363074 14.128035 6.8200355 4.8922696 2.964823 -5.822191 1.9001211 -8.005636 -2.96756 4.0622873 -3.4616942 1.7364978 -6.2408104 2.1908545 -4.013563 9.599199 6.0563154 3.0905879 1.297295 -3.9676208 6.3596954 2.209526 -2.6929007 -3.4391017 0.94113016 -3.5065687 -5.904714 6.7833724 12.809849 8.106247 4.236303 -0.35657147 -3.401309 5.866962 9.2175 2.7119257 0.03408792 -5.974541 3.05935 -4.770301 7.6055927 1.3187498 3.9386666 5.182149 -4.725019 -3.098101 -11.160372 -3.2562864 4.8844514 -6.3960147 -10.043157 -7.285881 -3.0882044 3.7366366 -2.6127658 2.1630197 6.3450375 2.3837628 1.6020731 -3.4925833 -0.3378893 12.616802 -2.1867943 -6.1369033 -6.5826826 0.74465954 -4.5578666 -4.5034647 -1.8510869 8.103038 -0.21704714 2.335946 -4.0106206 -0.24619907 -3.4542825 6.372608 5.15464 0.19284856 3.3458924 4.40884 10.921071 -0.26250833 -14.135725 -5.672316 0.75017124 -5.255172 -2.0438483 -0.6415837 0.6325152 3.5528505 -4.964703 3.435819 2.0965943 5.3851185 0.116901994 0.5346478 4.348571 5.8132725 -4.7369466 16.585403 9.630853 3.1293564 -10.692771 1.9347228 5.4074726 4.872353 -9.013663 -3.4204328 0.6065085 6.591633 -10.645045 -3.1379578 -8.6588955 6.597409 -0.6561483 2.9806294 -5.0615025 15.546735 -5.161284 3.3108318 -11.954256 -4.8337317 0.54844284 3.0348778 6.3373284	CDP-3,6-dideoxy-D-mannose(2-) is dianion of CDP-3,6-dideoxy-D-mannose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-3,6-dideoxy-D-mannose.
10810899	5.1769824 5.4648776 -3.131384 -1.559562 -4.1171627 -2.1451025 -7.34702 0.84454834 1.9698689 7.1831846 8.410226 -8.751549 -0.7627065 18.27112 4.394652 -2.144982 14.374493 -2.0432515 -11.452927 5.108941 -4.2384768 -9.781269 -7.3243856 -2.191046 -6.5725822 1.7194736 -1.7213455 15.899406 -1.4395058 -5.0491514 2.0746129 0.8403101 1.2987953 7.1715894 8.97749 1.2747488 -0.5868754 4.61359 -2.5531611 -2.384213 -2.921754 2.2919965 9.657778 -7.7917247 -0.0719983 -5.7065787 4.172217 -4.088884 0.80681586 5.4309354 7.1919804 -6.051524 6.009859 4.5616508 1.656587 7.2524495 -1.80718 1.8259839 -2.269145 -0.32833466 5.1447463 -6.699865 -5.4906516 11.486717 -1.2304645 -3.2792475 2.0603979 6.7283773 3.2794926 -2.2050612 -3.2015078 -0.8537303 -5.851786 -2.690433 3.4593327 -4.4861794 -2.7653856 13.514506 7.6976247 6.909372 -2.5106611 -3.3572574 1.7899659 7.325782 2.5972183 -3.8310359 3.203716 -6.3041935 12.789457 -6.285348 0.43052357 -0.45056057 -1.394912 0.32731342 -2.4284165 4.2553988 0.9895726 3.5955584 -2.7310197 -1.733078 0.503343 -12.764304 -8.6173725 0.13930556 6.906603 6.2807126 -0.8045418 -9.657308 -0.7487809 5.3567543 -6.5695915 3.9320698 -1.2777319 -1.7161288 7.8358674 -6.4752007 0.02192799 -4.1863856 7.466236 8.696288 4.395533 3.287209 -4.360327 -3.8462222 9.204472 -13.376476 10.113697 -0.0069217384 -4.306314 8.517623 3.6542635 0.8120561 -10.756161 3.382452 12.297063 4.8242517 3.408984 3.980436 8.449818 11.484725 -5.4130225 -2.382768 -2.1945949 6.526871 4.179954 -5.9184847 -4.3184915 5.0666 -7.595092 -1.2506834 -2.1202097 -2.1007438 -13.071721 3.915572 1.982061 -2.2507017 6.0537047 5.7067585 6.001842 -8.1866255 -5.6779 3.442533 -4.8557034 -6.083502 -2.6091826 -0.6507175 9.372563 6.0255194 -5.07656 -3.8707325 -0.021482602 5.459349 2.8448272 0.09624743 -2.626724 -4.3855724 0.25482404 5.8885937 -1.4545194 4.5856514 -0.22511038 3.7261813 -6.675521 -3.1871948 5.914996 -2.8557339 -8.599991 4.023934 3.865353 2.08171 8.198186 3.5911784 1.434597 -4.161262 -0.11747676 -0.43452096 5.161669 -3.2998981 1.732422 2.7011046 1.4402457 -2.6021194 4.1343093 8.518613 -0.051631402 1.9909579 3.662183 -2.8189542 4.151799 5.3533497 -1.4266688 3.6984215 -1.4916224 -5.7141886 2.9926088 1.1228641 0.5956935 0.33893612 0.022638947 -0.77060443 5.1972036 -8.209433 -5.6649876 -0.033527613 -4.2563004 -7.3551254 3.1183913 -2.3575447 1.8922004 -0.041327544 1.6399777 4.565798 5.7582893 -5.3565135 1.4141681 2.3121073 3.5503075 -0.26445982 -0.94198585 -7.9341235 -2.325602 -3.4290671 -7.6512704 0.80448925 -4.8561263 -2.813723 3.1918793 3.530693 -4.684579 -4.8420353 1.8129649 3.7192562 0.93379813 0.6639491 -0.2946735 7.4683166 7.405624 -7.186462 1.1539568 -4.8273387 -7.0224204 -1.2995291 -6.639239 1.677525 -8.746368 -1.8044913 0.650897 -1.2130172 2.593868 2.4792235 0.34485227 -2.8632455 -0.5586056 9.40187 7.5187364 -4.469253 2.2144232 5.089597 -0.7689829 -6.037263 -14.207319 -5.4385934 -5.5303645 4.6259084 2.255018 -7.3192406 -7.945774 -0.45411366 9.947779 2.2820082 1.800004 -0.2620929 14.084618 1.8553014 -1.98725 -12.187713 3.4850185 -2.6053662 -1.3605243 8.362647	Candelalide A is a diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has a role as a metabolite and a potassium channel blocker. It is a diterpenoid, an organic heterotricyclic compound, a cyclic ether, a member of 4-pyranones and a ketene acetal.
122198274	-2.0040038 4.6901574 -3.720835 -2.8598428 -4.9848547 -6.4118857 -6.4102015 0.057172596 1.227062 3.3750548 4.5224433 -6.688354 0.8752138 8.332261 2.299362 -2.4611633 3.0999877 -0.8885732 -11.840555 2.317172 -2.1198823 -9.837345 -3.9549086 -1.719496 -3.4885798 -1.7052248 -0.73920894 8.680288 -1.5357385 -6.69975 -0.28845963 -4.5331793 -0.8666503 4.1002574 3.7669556 4.892925 -0.86814404 3.3404953 -0.1605411 1.8880268 0.20431419 1.9418697 2.8343256 -6.098032 -2.1345046 -4.241081 0.26134664 -0.98167527 0.013917513 4.1881304 7.0585756 -1.3425292 2.7788773 3.7431626 0.59197867 0.65138084 -0.5013106 -2.0909648 -1.2443187 -2.1196957 0.62098134 -4.217759 -2.0830982 4.337761 -2.0478866 1.4391512 5.5054307 4.677413 -0.49969903 1.7041757 0.13930114 2.6918688 -5.554181 0.2790262 -0.5371271 -1.6633767 -4.955322 7.497532 4.2669597 7.445925 -2.0445728 -1.9043491 1.6298667 5.378282 1.0188277 -3.5941305 3.1702464 -1.7802392 9.839414 -3.8046381 -2.166915 -1.3106089 0.51627517 -0.6354963 -3.025438 4.031316 2.9860559 2.759175 -3.7939923 -1.8845489 -0.20333222 -6.100608 -7.1297317 -3.3099854 3.900168 0.32864416 0.2412409 -4.33256 -1.2707257 2.3330622 -3.9391778 -2.7585473 -4.812996 -2.3355813 4.4752502 0.5356177 -0.08273574 0.21203938 3.2413423 4.6293335 1.5496802 -1.2728508 -3.1552582 -0.5633028 3.4408286 -7.0963454 6.9304223 4.9247813 -1.2397565 2.6444008 6.3306813 1.3961382 -5.459853 0.63230443 8.285751 2.3112614 0.3080726 1.2870138 6.042733 6.6704965 -1.4951464 -0.7538684 -4.929211 3.0427787 5.5829306 -7.0178666 -2.3781395 0.61793375 -3.4529824 -3.188035 1.1028714 -2.5113096 -11.959428 3.3667827 1.1057457 -1.980259 4.348293 3.570721 2.129494 -4.271345 -2.018567 4.3593416 -0.24248008 -4.9757557 1.9411031 -1.8887093 7.5049086 2.9840481 -6.7428594 -2.3125985 0.1455471 5.87293 2.596535 0.14649488 -1.7871169 -3.7869687 4.52938 3.965838 -2.4206176 -1.4354157 0.79847085 0.2586934 -8.854609 -3.3608134 1.2239116 -0.2064591 -10.012325 6.8296947 1.7247082 2.2566416 4.485612 3.6615846 0.9041704 -2.4245179 0.73353606 -2.1043043 6.679005 0.035739765 0.16701356 0.18923059 -2.6349123 -4.9355264 -1.1861833 4.866064 -0.03252438 2.0643575 4.370877 -3.346754 5.4444704 2.2634811 1.1835271 3.7961621 1.3472562 -2.6608365 1.7822689 0.8876168 -3.3072631 1.7092197 0.7925961 0.08040167 0.8812619 -3.4915113 -1.721768 1.6775 -4.991201 -1.4073133 3.3893983 0.46300596 0.29902285 -0.70561063 2.8559015 5.913108 2.9646008 -5.9703555 2.9961038 0.20795083 0.7656811 -1.4901166 -1.5264322 -4.942643 -3.1892333 0.7811668 -3.3327928 1.085325 0.11195883 -4.688818 0.7722849 0.5176371 -4.140012 -3.286568 3.6867929 1.7538444 -2.6175952 0.8327769 -2.0030391 -0.17646019 2.9998317 0.94800216 2.6886046 -1.4912673 -1.0243944 -3.8721752 -3.0770705 2.2983408 -2.5949235 0.87092733 1.6593384 1.0060045 0.4141842 -0.9752517 2.5605266 -2.6141007 -1.7841865 7.5386934 4.8675056 -1.2660102 1.668016 5.755969 0.6684383 -3.1217897 -8.826647 -1.1690042 -0.488216 6.252575 3.6205118 -1.5065197 -2.8094897 2.6994426 3.8640993 0.9973136 2.7378588 3.3924105 7.319671 -1.1162431 -1.4965959 -7.1251473 3.8287907 -0.6854743 -0.8321915 5.7224913	Azanigerone F is an azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and acetoxy substituents at position 7. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a cyclic ketone, a polyketide, a secondary alcohol and an acetate ester.
72715815	-0.1708779 8.446437 -2.2957292 -5.2821236 -5.1699533 -13.436972 -4.2413015 -2.202232 3.6564412 3.6332777 10.480938 -9.412766 -3.6925306 15.903411 6.3943157 0.47838834 12.4087515 0.7750139 -21.738586 10.634437 -3.2937696 -12.573715 -2.096165 -5.717425 -3.0411506 -1.2654154 -1.1933498 15.422902 -0.28113565 -5.7681265 2.3895063 -2.9908304 1.878098 10.608973 10.997792 2.3542228 -5.10451 8.712447 0.09197796 -4.151415 -5.102039 2.967497 -0.43658555 -10.369727 2.7509408 -4.990026 5.9896464 -4.002452 2.3009787 13.424815 11.637041 -5.471864 7.863532 6.063668 4.0094137 5.473616 -8.490154 -0.99998677 -8.066218 -2.9668806 -1.7184519 -4.230971 -5.9309916 12.391235 -4.201538 -3.7572129 4.0434813 7.9895487 -1.7507575 5.169341 0.91142905 -0.408378 -7.8249154 1.3334558 -1.209329 -8.131538 -15.513859 17.94938 11.219528 14.400859 -7.6322 -7.347993 -2.5079203 5.844669 2.3534553 -5.760959 1.5233678 -7.273009 15.678638 -5.796217 -0.43269187 -0.9606217 -2.9370391 2.1122637 -2.798961 6.1420803 4.171274 2.5958507 -1.0134932 -3.6913798 6.12362 -13.08699 -15.720487 -2.9815562 11.801243 3.6017292 -1.8826069 -8.520226 -2.3454723 4.191775 -8.496564 -1.9407235 -1.1446707 -0.30157387 15.856819 -6.8405375 0.8837103 -0.98149675 7.9188647 7.5432367 9.267368 2.2833736 -11.381575 -2.5950272 13.349415 -17.281923 15.4080305 5.306944 -9.034606 6.5657663 5.4810734 1.6867542 -18.273369 9.090879 20.308336 8.748914 4.3795037 -2.0265658 10.248829 16.62898 -7.962701 -3.0687592 -6.262731 3.4760237 15.785424 -7.2801204 -7.515099 8.982009 -12.146214 3.5977082 10.278439 0.6989322 -22.92984 5.0083556 -3.1744432 3.8940437 14.8698635 5.562117 3.5130405 -10.546102 -12.379163 2.022841 -6.2750683 -1.9176967 6.885224 -7.8133802 24.424774 11.401569 -11.92739 -5.984129 2.7034326 8.108762 7.6027894 -3.415239 -1.6617572 -2.071697 9.029711 6.947091 -3.1809654 3.5986176 -1.4651968 0.41731182 -11.185203 -3.576902 2.7415502 -7.184941 -9.159491 5.1445475 3.7093127 1.4043187 2.201694 6.174037 1.9247425 0.72151244 -7.193644 -0.23429918 6.8397055 -4.3109384 1.4888111 4.0101748 2.4254653 -8.404361 4.976985 10.938619 5.0770698 0.7448975 -0.27518094 -0.5519932 5.3609037 6.984697 -0.22239208 6.931481 -3.308672 -3.9234288 1.8554219 3.5641797 0.50116205 4.781621 0.8686613 -2.6510186 2.456843 -8.417294 -1.340454 4.9640393 -9.869135 -7.713917 1.091087 -3.824948 2.9190483 -2.7060342 8.327067 9.481967 3.2768629 -1.9559216 -2.95398 2.3670068 0.8230997 -1.8430004 -4.8394217 -7.5038476 -1.869556 -8.090542 -7.643 -0.7457073 1.791921 -5.400341 3.2175133 -2.2053485 -3.3775067 -3.623199 3.3544285 5.4961653 1.8050499 3.0134664 2.604178 2.6731513 3.799216 -13.64508 3.1477525 -2.3199236 -4.6946387 -8.536306 -7.071912 0.10759829 -3.066241 -0.1122894 4.0689144 3.1604452 6.209566 2.9835937 4.799424 -4.908012 1.6839743 11.674206 15.383806 1.0466108 4.7279224 1.5993309 3.9675112 -2.2629516 -15.555303 -10.282031 -8.961441 9.3572445 9.607739 -10.728998 0.6424608 -3.246087 13.18832 2.0527987 1.0691777 -3.7230465 18.659155 -3.3986 2.3964193 -14.16714 4.327123 -4.4289694 5.849757 11.698396	4-O-methylrhodomycin D(1+) is an organic cation that is the conjugate acid of 4-O-methylrhodomycin D, obtained by protonation of the amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-O-methylrhodomycin D.
83833	-1.3581917 3.4511428 -3.303901 1.2556846 -2.3876746 -1.0879608 1.33667 1.2840925 -0.7788754 0.81029576 -1.9041064 -3.1472998 -0.031947903 -0.15465769 -1.5393951 -1.9391142 1.3037637 1.4626669 -5.059363 2.215906 -3.627053 -2.963051 -2.2360468 -3.9266703 -3.3009205 4.110502 -0.5688201 2.180275 -1.7158107 -4.4219856 -2.4430006 -1.5575927 2.611354 5.9715853 4.030463 1.0352955 -3.1218457 2.4617429 -0.65450895 1.8404648 -0.67814696 -0.1110163 0.0874605 -1.2966433 -5.7317195 -0.4385157 0.21736826 2.7333808 -1.4452939 1.84168 2.437021 -0.30222633 2.503918 4.153823 1.5432614 0.00723489 0.33247462 -1.2748156 -0.7013028 -0.97259533 0.7028996 -1.707269 0.8439797 4.9258814 -2.3208296 0.050708264 1.8309124 3.419724 0.90569013 -2.1346617 -0.02385816 4.366009 -3.782462 -2.6534123 0.988383 -3.639199 -3.4932365 3.9330754 2.5897906 3.3446476 -0.59461933 -4.0060554 0.8356327 5.93595 1.0613441 -0.537979 1.8236353 0.9887434 4.9691467 -3.7538493 -0.4507779 0.7413543 1.2325515 1.203475 -2.704935 2.7653732 1.067513 -1.7894886 -0.6876658 -0.09338175 1.2228804 -1.8989837 -4.6944513 -1.1190561 3.3859236 0.4857456 0.959007 -0.650634 -0.94787323 6.376246 -1.8472352 -0.21066229 -3.622629 -0.92910254 1.9154103 -0.741451 2.0145338 -0.18070059 2.350334 4.525541 2.1046374 -0.036366224 -6.416992 -2.0079517 3.7236369 -6.7161703 6.888353 2.6970484 0.42627004 5.5496917 5.7086334 -3.8845832 -4.1403832 2.902185 7.990198 -0.18930924 3.9270597 0.38949937 7.0430474 3.432465 -1.5804945 -0.244351 1.0213513 4.9938807 6.4883294 -2.6456351 -4.318209 5.9163675 -3.1034837 0.7670989 1.6573231 0.027696043 -7.3813834 0.024480164 -1.6270006 -0.45120633 7.42037 3.7392282 4.940088 -4.3943 -5.1335936 1.1955988 -6.0386515 -0.39024684 1.3667142 -3.7604597 7.4427524 4.7274303 -3.8616824 0.3622107 -0.923999 1.8089937 2.9035172 -0.39029026 -0.06747565 -1.4751819 4.7019806 5.08788 -1.9026983 -0.4009975 -0.18359375 -0.4417082 -3.364829 -1.0898826 4.132238 -0.8382501 -1.6540704 2.1333919 3.8556387 1.3529315 5.5504575 6.4571066 1.359191 -0.9964477 -1.2343379 2.2977304 3.9924219 3.0384717 1.6525009 -0.066584855 -2.094142 -3.237288 3.9931326 5.298251 0.46424106 -1.0133651 0.8729332 -1.8205584 -0.15305325 1.4796859 2.0748296 2.9081807 3.1610124 -3.0091028 6.3525705 0.23177582 -2.5574782 -0.8866433 1.2413026 0.30340493 2.4515479 -3.490563 -2.0502148 1.473615 -8.745918 -2.6220908 -1.6538047 -0.60776085 -2.3665133 0.560246 0.47315532 1.9345326 -0.38498995 -0.7280264 -0.19649881 0.11061489 4.123598 1.3407675 0.21663673 -0.95493627 1.3740343 -4.839156 -2.9953868 1.049736 -0.6971221 -3.1563265 2.8641934 -0.56302243 -1.9688056 0.27742866 6.346972 0.61243707 -2.0175955 3.5692794 0.2542336 2.6173236 4.8035355 -5.003076 -2.7685547 -3.2359781 -0.9793942 -3.5468278 -4.5705485 0.3404256 -2.1093473 -1.3879853 1.4927181 -1.7992293 5.008349 -0.7986914 -2.6338768 0.648384 0.8079835 3.099585 2.1016273 0.83832705 -0.0800827 -0.78245676 -0.5719166 -4.3792796 -4.023055 -2.1128166 -1.6104192 0.582546 5.6039405 -3.6521466 -3.046612 1.8113691 5.5725956 1.755302 3.1892397 -3.9155684 6.0638304 -0.95988214 1.6129903 -3.7403803 3.3981915 -1.8238171 2.6198034 2.5501637	Biotin sulfoxide is a sulfoxide that is the S-oxide of biotin. It has a role as a metabolite. It is a member of biotins and a sulfoxide. It is a conjugate acid of a biotinate sulfoxide(1-).
121490161	-0.19963095 7.6030536 -6.409339 -0.86287576 -0.1955663 -7.430123 -8.494537 3.329578 -1.3146722 4.2477193 8.766091 -10.38771 -0.8951074 15.886905 4.364567 -3.418122 10.518646 0.58865017 -14.654791 8.822833 -10.81397 -8.185716 -4.3558216 -7.1346974 -2.8617742 -0.2768673 0.23107484 12.589086 -6.2496095 -6.0044775 -2.4723253 0.12643705 3.8431942 10.431765 5.293761 6.9304905 0.58860534 5.5283127 -4.56036 -2.640135 -2.2213767 3.3253882 8.053609 -6.1845818 -3.5239706 -3.750619 10.199223 -4.853627 -0.82840955 6.7048445 7.9963913 -1.2694565 6.8246245 6.1861234 -4.417952 4.9296284 -3.887226 -2.5790024 -6.6937914 -2.098131 2.2432537 0.1524682 -2.3877134 6.398022 -4.740622 0.46332952 0.88974464 6.3872843 -0.36685944 1.8475955 -0.3552381 3.267073 -3.699093 -3.1097865 0.94670343 -6.5474653 -4.8146925 14.885606 14.884301 13.598217 2.868311 -6.3811975 0.017649423 7.4775796 0.16448234 -5.6014824 0.47014078 -3.7201033 17.264553 -7.3542185 -0.6609544 -6.9198074 -4.5955176 1.8438642 -0.6735926 7.04146 1.286883 -1.579181 -9.256825 2.5469892 -4.4668565 -11.060127 -12.500289 -1.4019842 9.903924 4.070288 -3.1769192 -9.252516 -2.0209951 8.311031 -12.56773 -2.200491 -0.87936676 -4.422144 11.943037 -8.075891 3.9489927 -0.8029208 2.6211872 15.164746 5.9054255 -0.064581916 -11.820388 -5.6925316 15.116171 -11.499352 14.801209 5.639965 -1.0388097 10.039462 10.084612 -0.78286004 -13.240621 4.8927803 15.3106165 3.9417305 3.241363 -2.8667197 6.9473205 13.477535 -7.1656837 -3.0525498 0.4044934 8.521374 10.208638 -6.84054 -8.310725 5.925263 -8.157477 1.3441331 6.3079805 -6.4515247 -16.32243 1.1984005 -1.2629 -3.9087229 9.793493 1.6866847 3.0234206 -10.518269 -3.514561 0.8808219 -11.937593 -3.6967962 1.8951536 -5.7605867 13.680511 3.7510884 -5.9689407 -6.413811 -2.2270195 1.3770614 9.394104 -3.6110408 2.2009647 -4.216407 4.4178066 6.5886126 -4.7827435 3.4377263 6.537152 3.8418622 -8.560826 -2.2048554 10.07378 -1.406549 -8.665195 5.7215195 2.4675033 2.2032435 13.99282 4.3553863 3.018784 -4.7346377 -4.9014683 -2.0346942 9.143883 -1.024506 -2.0397577 -0.58280337 3.2440865 -12.066948 7.3145537 7.278733 2.3604782 7.8935575 1.1693351 -2.9781446 7.766824 6.981664 -2.8844826 10.103187 0.646599 -1.2569653 11.8486185 2.044011 -0.8691726 -0.33711392 -6.8800015 -2.1327016 4.0120654 -13.617124 -10.560149 -4.181716 -8.206108 -6.4616194 7.5694904 -3.1594296 3.2037723 -2.1164808 -0.11236501 10.732799 5.0073 -3.7494402 -2.117848 2.1956031 1.7987826 2.4807403 1.7210847 -5.4775753 0.5559919 -9.496653 -7.796806 2.8413801 -4.962326 -4.99139 8.690713 3.615089 -5.3686185 0.45066184 5.4624696 7.567965 5.610019 0.061568648 -8.751662 1.5701966 9.227854 -9.50923 3.5069609 -8.242484 -3.3991241 -3.8807943 -10.5759 5.8698664 -14.46973 -4.9462514 0.72397757 -0.12228925 4.9205785 4.8932247 4.756752 -3.0370536 -2.1265466 16.590982 16.000954 -6.1935873 3.920421 4.471897 0.3846043 -7.6805387 -17.637959 -11.4986925 -7.5704074 10.446443 8.868046 -10.38413 -1.8852625 0.81403667 15.199449 2.7722673 5.627298 -2.6089294 17.769848 -2.505033 -0.5926689 -11.1025095 3.0643992 -0.8083435 3.8449314 8.602241	Rucaparib camsylate is a camphorsulfonate salt obtained by reaction of rucaparib with one molar equivalent of (1S,4R)-camphorsulfonic acid. It is an inhibitor of poly (ADP-ribose) polymerase and is used as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a camphorsulfonate salt and an azepinoindole. It contains a (S)-camphorsulfonate and a rucaparib(1+).
92231	2.8317459 3.7163696 -1.6410195 -0.8789729 -3.074852 -1.5963755 -2.5306046 -1.4212003 1.0975188 5.8954964 4.1422877 -3.5847857 -1.8715334 8.547064 1.102246 0.68612254 10.267292 -2.4838104 -6.297758 3.2299619 -2.6180282 -6.937943 -6.0429926 0.9551753 -5.269578 0.98256826 -0.11777072 9.082317 1.8768432 -3.0229206 1.3621259 0.5779213 -2.104792 3.7670472 7.26464 -2.3740187 -1.3624268 3.6016448 -4.2250686 -1.5895349 -4.6225667 2.0840902 8.405965 -2.641478 -0.85914636 -3.2044373 0.33828488 -0.9655584 -0.7486687 3.4029086 3.5055225 -3.9154725 2.6376593 -0.8656704 1.7597622 6.9636827 -1.7412568 5.632919 -1.2207476 0.5353754 4.052385 -2.7787929 -2.834761 8.457144 -1.5790063 -1.7350848 2.8421125 3.5264602 1.5928727 -3.0409608 -4.371013 2.0265586 -4.0125546 -1.0888505 4.5327826 -2.8136098 -0.788314 5.8047776 3.000079 3.192567 -2.5933316 -0.34862408 -1.0973333 5.4949093 1.010615 -4.3382397 2.7171133 -3.1617517 7.2917557 -2.9625597 3.0157862 0.15297419 -2.8589869 0.96575695 -2.6364107 3.381368 -0.6846842 1.9302031 -2.9775531 -1.9850919 3.036879 -7.4857287 -5.1505594 1.3582306 5.155577 3.5922458 -4.040186 -5.3196225 -3.6952565 6.003817 -4.9788055 2.4566984 3.1830819 -1.1264157 5.426556 -5.091181 0.33722043 -1.9980884 3.6557393 5.068144 0.2991324 2.7373886 -2.719304 -1.3720967 5.6264625 -7.621063 5.42087 0.44264528 -2.4270034 5.6168423 1.201157 -0.006672725 -7.2521567 1.7601724 6.694605 3.1219234 3.07861 2.5971496 6.3281226 4.720898 -4.4723063 -0.7570256 0.25773385 2.5026345 -0.10754758 -2.5853853 -4.8088956 3.3143287 -4.7683992 -0.64097214 -4.0163045 -0.9635175 -5.349915 2.2665424 3.4287796 -1.5850241 3.5582318 2.7568147 3.7054117 -3.828137 -2.757276 1.8565673 -3.675886 -2.9831939 -8.849965 -0.13223597 6.8501563 1.5541463 -4.160865 -2.1702871 -0.6923902 3.55345 0.45649767 0.42422107 -2.4535973 -3.347056 -0.73734885 4.353039 -1.094412 2.4530752 -1.9011557 3.5121553 -4.545326 -0.692538 3.7726724 -1.5275706 -4.6403227 0.74745333 2.6868753 0.9855906 5.861717 3.4406295 2.165576 -4.046459 2.5169177 0.6627464 5.660899 -0.7468446 2.1763463 3.070513 3.223523 0.13790402 3.9261065 5.0435953 3.1396506 1.5137644 2.9606028 -0.31913537 1.7797754 3.8579903 0.10752934 0.25756997 -3.3571088 -6.209521 1.9926158 1.2411819 1.1580206 -2.1507976 0.410926 2.0297627 3.5695817 -3.204036 -1.8886465 0.9379623 -1.04284 -4.698871 -2.5516007 -0.03963691 0.45480028 4.0935507 0.2010206 -0.879757 3.1980405 -1.6679151 0.12323364 2.6358345 2.465741 -0.36059546 -2.268725 -6.12459 -2.9260378 -0.3512475 -2.928574 1.2809546 -4.0853806 -2.05418 -0.90252817 3.3281498 -1.1060634 -3.8099437 0.97591895 1.6805499 -2.6710591 2.1780972 0.49100646 5.139269 3.8087764 -2.6959503 1.4928252 1.9757227 -5.70512 1.6602902 -3.1093853 -1.6626315 -4.9727764 -3.296551 1.1549066 -0.7196144 3.0843794 -1.9375052 -1.1568668 -1.7476714 -2.9550083 5.4184613 3.5175693 -2.7851264 -1.1381102 1.7384229 -1.6716653 -5.260703 -8.603527 -3.6031911 -0.81603795 0.6688403 -1.796185 -4.5218015 -8.197573 -0.82273346 6.4258575 2.8701034 0.597719 -1.9803299 8.8178425 2.5394213 -2.5454109 -6.987253 2.625047 -1.9903312 0.6577705 4.418255	Spathulenol is a tricyclic sesquiterpenoid that is 4-methylidenedecahydro-1H-cyclopropa[e]azulene carrying three methyl substituents at positions 1, 1 and 7 as well as a hydroxy substituent at position 7. It has a role as a volatile oil component, a plant metabolite, an anaesthetic and a vasodilator agent. It is a sesquiterpenoid, a carbotricyclic compound, a tertiary alcohol and an olefinic compound.
6337945	2.2301912 2.8246696 -2.287367 -1.2481374 -1.9962019 -4.33086 -2.2260075 0.5839579 1.0259386 1.3528548 0.80532885 -2.3832154 -1.4680839 2.1064196 -1.7595761 0.26554304 3.7273955 0.8033597 -2.197459 3.5599866 -2.499072 -1.0399927 -3.4282084 -2.0760427 -1.6621206 -0.43312874 0.45825487 4.3580947 -1.413805 -1.1101689 0.24973683 0.7628683 0.92040044 3.135167 3.0253727 0.6056552 0.15923926 0.2697856 -0.65594417 1.1270378 -2.047526 2.002838 2.8242617 1.2084627 -1.3468169 -0.21801844 1.4126852 -0.71945363 -0.83438385 0.3419315 2.1564674 -0.44173113 0.39981994 0.8685138 -0.6056825 1.2170315 0.17820704 0.18443197 -1.1944412 -0.64187276 1.5143617 -1.6113088 -0.42870367 2.6719935 -2.3941727 0.19040884 0.6217815 2.2118137 0.53928155 0.7542905 -0.29679474 1.5224195 -1.1835616 -1.1532066 0.70974743 -3.5673935 -2.1603432 3.2910311 2.9674559 2.8938613 -1.7911465 -2.7993102 0.012881376 4.0221186 1.4090542 -3.2355728 0.70581025 0.24001461 4.583298 -3.5985157 0.24783461 -0.7286981 -1.5514147 2.234968 -2.4672773 1.8067646 -1.1791612 -0.9468831 -1.0653646 -0.46654224 0.04706946 -3.062569 -4.0258355 0.23050955 2.5699697 0.50936586 -2.8294327 -2.2551937 -3.3239512 3.7203014 -1.1276547 -0.46832833 1.1715808 0.06400393 3.0209155 -3.0759537 0.23531593 1.6361895 2.9002867 2.3858738 0.18678987 0.12674806 -2.2065308 -1.3844587 2.7132757 -3.0233424 5.392362 2.3928125 -1.3291614 2.431272 2.0972314 0.8401074 -4.316711 2.7443721 5.378107 0.5132829 3.223351 2.3818548 3.152351 3.2826123 -0.4991561 -0.9581425 0.36076146 1.8834678 2.465466 -1.4377472 -3.0812788 5.1471076 -0.79141206 0.66174525 1.0758755 -0.36229277 -2.1670668 -0.2153981 0.6569694 -0.60211533 3.5932276 1.3177733 2.0420911 -1.3453791 -5.2109585 -0.5365166 -5.0252023 -0.6209878 -3.0477366 -4.2884836 7.3850145 1.8085608 -2.5867476 -1.9013746 -0.85203326 -0.17121276 3.5055184 0.18014845 -0.66411185 -0.5873816 1.116982 4.245313 -1.4436867 2.2294605 0.9785893 0.87194943 -3.0095055 -0.10639036 1.6837465 -0.82867384 0.38130677 -0.03991276 0.55636084 1.2417256 3.698499 1.5028044 2.6015522 -1.4764059 -1.5458078 1.7869105 1.786547 0.12548244 0.5845874 1.3606274 0.7715384 -1.507121 0.9740305 3.0974212 1.381824 2.598555 2.116367 -0.67558026 0.5712692 2.6660533 1.6728051 -0.43256935 -0.23638543 0.66134226 1.8925931 1.6158412 -0.5639651 -3.398304 -1.283717 -0.15867588 1.950681 -2.4664965 -1.8295443 0.18934986 -1.5953285 -2.251233 -1.0589198 -0.28036445 -1.9148222 0.72425824 0.19118732 0.04829201 0.9816146 0.6952268 0.110800505 1.644293 1.1178758 1.0729126 -0.16555977 -1.1242625 -1.4784763 -3.558251 -3.0537531 1.0725955 -1.3182204 -1.8169506 1.20058 1.792415 -1.8295999 -1.5836644 3.7327816 1.7863985 -0.25576058 0.12385727 -0.83361274 2.1266093 2.8248336 -3.0904696 0.45439672 -0.40165758 -1.4785433 -0.7112776 -2.0051951 -0.121834904 -3.1545074 -1.7453048 0.7554818 -0.4413882 2.5297072 0.91091394 -0.013643801 -0.25277007 0.28281713 2.8415287 3.1836097 -0.73392975 -0.91540325 -2.7195525 -3.3295512 -2.5023868 -3.8035607 -1.458776 -0.08319074 -0.08511864 0.36184654 -3.2327566 -2.456961 -0.47758442 2.6598434 0.742212 1.875052 -2.5844264 4.913751 -1.5610775 -0.72445744 -5.0843744 0.73673224 -1.7786359 1.5018356 2.4773314	(3S,5S)-carbapenam-3-carboxylic acid is a carbapenam substituted at position 3 by a carboxy group (the 3S,5S-diastereomer). It is a conjugate acid of a (3S,5S)-carbapenam-3-carboxylate.
10995389	-6.957077 3.492461 -4.307874 -2.2766612 -2.648891 -11.174736 -12.650806 1.8106048 3.4819167 0.63847107 16.573214 -18.293436 -0.8686911 29.982916 14.270272 -3.0415814 13.31436 -1.0456605 -26.585266 11.747327 -4.835977 -9.282422 3.8137765 -8.180429 1.3813611 -1.5183895 -3.9373207 18.159733 -5.521086 -5.411845 2.0076904 -2.4348016 10.042436 9.771454 2.6930017 8.893127 -0.23375778 4.486469 4.790045 -4.422911 1.2298288 4.489804 -6.690255 -16.938011 8.911199 -7.428834 16.229445 -11.795324 7.3560944 12.178513 11.703523 -5.624421 6.5901227 10.480093 -0.34490973 4.2855487 -10.661004 -9.686399 -9.149652 -4.843973 -5.5973444 -4.984117 -6.629385 5.1309867 -1.70334 -5.523939 2.9739792 7.5667486 0.12559262 8.228515 6.576707 -4.9446254 -2.6155984 0.7219047 -5.9553037 -6.3302565 -15.093433 22.505577 17.221048 18.271719 -1.4695185 -9.6600275 0.14397344 1.2508236 2.6486602 -0.8701264 -5.2533455 -7.364339 19.07778 -7.729299 -5.8439417 -8.671108 0.9553345 -1.1801194 6.35936 4.2956276 5.02993 3.1186821 -3.9126372 0.27287355 -2.7851114 -17.306698 -13.4338455 -2.8598173 7.246242 4.4040947 2.4530375 -13.049422 5.428302 -1.6974484 -8.993543 -1.0100011 -7.108805 -1.216099 14.744654 -5.6755867 1.0455614 -3.5026047 6.5779724 11.848506 11.165113 0.92005634 -7.376578 -5.2227244 14.541091 -14.865713 12.602894 7.7710733 -12.282877 5.453088 6.007641 4.0610495 -16.20321 3.7107565 20.61547 10.481177 -2.5132172 -4.7439747 6.230297 20.083084 -9.207667 -7.8126535 -8.235027 9.149334 18.172173 -10.49891 -2.2268198 0.4788751 -11.1059265 0.15060723 14.117296 -4.4558334 -29.723265 5.891424 -6.8774867 5.8739767 11.655326 2.108263 0.5400969 -15.170802 -8.825202 2.547061 -4.3847632 -6.130103 21.242922 -9.200989 17.280405 12.531472 -6.4726667 -7.459543 2.182861 5.6310034 9.965555 -4.7152667 3.415531 -2.0205865 8.186655 4.906631 -5.9421554 4.836804 8.390051 -1.8247862 -13.130527 -7.1261826 6.2528152 -7.0912075 -13.413528 9.897936 2.2359672 3.9023223 5.312242 -3.271801 1.2978756 0.93939745 -10.636356 -2.968373 3.0190408 -7.926386 -2.5541623 -3.5629263 4.2907147 -11.666484 2.90175 5.9358745 -2.6174884 1.4047935 -2.9582458 -4.0619855 8.170339 4.6322546 -6.358277 11.588835 -0.8912829 0.11193775 6.574425 2.9678643 0.10779064 13.285868 -3.4407573 -4.4251313 4.11222 -16.724525 -9.624082 -3.44054 -9.555152 -5.3444757 16.75377 -7.564301 5.2475767 -11.423096 9.081165 19.787123 3.5205314 -6.1797996 -5.737974 -0.34936255 -3.0476685 1.2546996 0.5686581 -4.5836997 1.1194886 -11.686769 -9.2931385 -1.9021378 3.4724007 -2.3042443 9.740975 0.6031827 -5.2560067 0.6400732 -0.28228077 9.014571 12.407842 -1.4198328 -7.8399687 -2.5230212 4.078575 -10.027054 5.165786 -13.596801 -0.21274166 -10.740985 -9.378051 10.78525 -12.950329 2.7377086 -4.6671777 0.72749 0.21868014 10.704067 9.355464 -8.908797 1.0050443 19.775427 18.747812 -4.9937525 10.792316 10.435564 6.993852 -4.2026315 -20.603779 -12.665242 -14.693547 14.099928 13.062967 -10.023315 7.4465933 0.77201796 14.168864 1.3013953 0.3168045 1.8222003 16.434315 -6.6539507 4.92048 -6.862424 0.5707228 -2.014619 3.564572 10.419221	Asperpyrone C is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.
24341	-0.16995473 0.5372225 -0.45030048 0.04750337 -0.49796787 0.048636198 -0.040430617 -0.18431544 0.023620725 -0.22179581 0.58031964 -0.04786382 0.042365484 -0.04868315 0.21504882 0.07736059 0.031431325 -0.31635427 -1.2371947 0.83482516 -0.4592042 -0.4175653 -0.16327602 -0.11858311 -0.5363068 0.066570066 -0.3365559 0.3984537 0.524852 -0.53130454 -0.45038018 -0.24064505 0.7470979 0.7668033 0.45605814 0.4275951 0.17171665 0.110928126 0.6895305 -0.13065273 -0.4554367 -0.2948739 0.2668764 -0.37906024 -0.28846696 -0.050705507 0.41459614 -0.4945143 -0.24315919 0.13451144 0.13899864 0.08827186 0.4873743 0.14688198 0.6613522 0.8515185 -0.5201277 -0.1112781 -0.185227 0.06665009 0.09834602 -0.04561901 0.26814935 0.5292977 -0.5019531 0.37311277 0.3487561 0.0931229 -0.25400764 0.20798635 0.09213 0.81505996 -0.14867476 -0.18173388 -0.16277798 0.13268545 0.10858031 0.454264 0.119430564 0.40673858 0.017477967 -0.3246753 0.08590037 0.0840682 0.052413613 -0.51111513 0.032927178 0.068797156 0.67129457 -0.04960745 0.111918315 -0.39182314 0.100265026 0.17961268 0.03336677 0.29673845 -0.0069630444 0.08284724 -0.46209082 -0.047328614 0.6278664 -0.01129247 -0.5172745 -0.3075202 0.29442874 0.07883884 0.06096983 0.44608212 -0.036509052 0.3422503 -0.09550367 -0.19750808 0.11761458 -0.19798686 -0.24476689 0.072402686 -0.090228826 0.17176014 -0.1494516 0.056437895 -0.07799787 -0.43747222 -0.38953114 -0.03081337 -0.3049996 -0.010486074 -0.029390942 0.14317057 -0.09077406 0.11156356 0.12687397 -0.41416878 -0.81205493 0.6029105 0.65179276 0.26259398 0.36117867 -0.20563681 0.6745341 -0.031468324 0.22566621 0.52400565 0.06236064 -0.117296375 0.7034279 -0.78740454 -0.68060184 0.62814337 -0.123274654 -0.042464793 0.19677305 -0.076767005 -0.27980354 0.11950231 0.050311334 0.3545511 0.910722 0.0021012425 -0.3687076 -0.2406678 -0.026143193 -0.09853993 -0.37876323 0.33718348 -0.027579129 -0.6100665 1.461719 0.49314213 -0.47008353 0.18817633 -0.2289059 0.16426809 0.36309314 -0.27381265 0.26836926 -0.35099226 0.3644567 -0.3179626 -0.10587679 -0.01509358 -0.05936016 0.020978019 -0.52952665 -0.16253708 0.056641057 0.48062968 -0.5662248 0.32364622 -0.084845684 -0.18116874 0.55640924 0.65249455 0.17357984 -0.18585993 -0.087085746 0.23824574 0.5067813 -0.36041924 0.11824912 -0.025540369 0.17946622 -0.34943205 0.71071213 0.16491297 0.15328394 -0.059776496 -0.31310737 -0.1365827 -0.07843179 0.013272926 -0.2984023 0.46925473 0.35986793 -0.12660268 0.66907907 -0.03468593 -0.3917638 0.2799979 -0.008707777 0.5685804 0.61675 -0.64736325 0.037552454 0.1095206 -0.10091168 -0.14053367 -0.084281445 -0.78048605 0.38265425 -0.07487532 0.668205 0.2840644 0.25750008 0.37348294 -0.005147755 -0.07512142 0.09068389 0.32528245 -0.37038612 0.36678445 -0.23084706 -0.6893473 -0.03568741 0.63747305 -0.55699456 -0.17929366 0.25967452 -0.12644924 -0.7296282 -0.3844153 -0.039256305 0.13299707 0.41119528 0.2584594 0.006410241 -0.118762776 0.06996666 -0.0062636584 0.055028416 -0.018986687 -0.32348338 0.28993765 -0.12951681 0.3066799 -0.18576449 -0.5301182 0.25921863 -0.15677343 0.49222302 0.070505545 -0.1445342 -0.16712832 0.015110619 0.358507 0.66087085 -0.45377767 0.11926481 0.2612647 -0.05872128 -0.29189816 -0.36185104 -0.34331715 -0.1855661 0.37366527 0.35903215 -0.10593894 -0.15517454 0.014628191 0.047820345 0.062582105 0.12203291 -0.06859064 0.12594432 -0.51957077 0.6242599 0.1738027 0.12760426 0.4385095 0.18073662 -0.052346714	Hypochlorous acid is a chlorine oxoacid with formula HOCl; a weak, unstable acid, it is the active form of chlorine in water. It has a role as a human metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an EC 2.5.1.18 (glutathione transferase) inhibitor. It is a member of reactive oxygen species and a chlorine oxoacid. It is a conjugate acid of a hypochlorite.
76145006	-6.3965707 7.8007293 -0.48030353 -4.017697 -2.272276 -15.180126 -12.970753 -3.7082086 -1.3209794 4.4787474 15.812667 -14.615066 0.5589378 21.823978 10.309861 4.174324 6.2611837 -0.7056525 -24.119038 14.52477 -6.487116 -7.4494033 -0.80273247 -11.578371 -5.865641 1.0231156 -3.01294 19.644665 -1.1919447 -2.5930455 9.262029 -5.281939 7.344573 9.707902 5.0228324 4.85875 -1.1327354 6.064609 -3.3517358 -5.469828 -6.322314 7.186161 -3.0031133 -9.734421 6.14488 -14.525 12.817279 -9.149071 1.6134431 14.231709 11.682338 -6.139706 7.5568314 3.9371371 2.755073 3.3122 -6.731333 -0.080648616 -8.027764 -3.6774158 -6.239022 -6.7610607 -6.047624 12.448122 1.902143 -9.310823 6.4816666 1.8830291 2.8318007 2.0922325 0.56054497 2.5928159 -0.2841308 4.711007 -2.0477443 -5.110212 -16.132135 19.838747 12.893425 10.984687 -2.6016166 -8.557375 -0.82532597 -1.6173601 2.535801 -6.665385 -2.0243094 -6.2753887 23.342947 -5.431802 -3.8210096 -11.214333 1.2036368 0.78202903 1.8110657 6.707947 4.1142707 0.33634436 -3.9770756 -2.293407 3.7923086 -13.436795 -14.379299 -6.9217377 9.963407 5.801953 -2.4534783 -11.753466 3.79626 3.7528353 -7.8436227 -5.1566143 -6.3158426 -1.7675512 17.621101 -7.0130343 -0.857002 0.9975276 4.7309976 5.942515 8.73158 2.4696383 -9.3556595 -3.499262 15.587162 -19.499767 13.3610115 12.724395 -11.750498 4.743892 2.6640124 2.3587232 -16.167841 3.9989192 16.536066 8.442997 0.06749262 -4.1607194 8.915185 11.426785 -7.776723 -1.3901305 -2.25486 6.1642394 16.915834 -15.3877945 -2.1348555 4.3636003 -11.265864 5.0788617 10.821288 -3.4429011 -21.978094 5.473244 -1.7873496 8.495979 14.096465 2.4706779 5.794687 -13.037574 -12.220536 -1.5896536 -4.521202 -5.747475 12.575597 -5.240678 19.861475 10.942889 -6.7823486 -5.995774 2.7900038 4.6503367 10.151995 -5.1557937 2.986847 -3.1790135 10.038418 8.255332 -10.578562 1.3273823 2.3427444 0.103558294 -15.144553 -4.9189973 9.392948 -2.9976833 -3.9792511 1.0089542 3.495125 3.3233678 4.1985607 -2.118805 3.6548786 -0.25562063 -6.9314647 1.6240771 5.936705 -4.72742 1.3391129 -1.7933965 6.290696 -5.967378 7.944321 9.696581 7.1855483 -0.11275155 -4.6902676 -1.9902337 6.0702453 6.460009 -2.659616 3.4420643 -2.481298 -4.3374777 3.0082247 5.601112 0.5757984 8.284525 1.3979236 -6.039335 9.268972 -15.428715 -9.449988 2.6587064 -11.3673115 -6.034817 8.270875 -1.3023553 -1.2161852 -4.422866 6.935026 15.115629 1.7904186 -2.7781293 -1.6508532 0.8800911 -4.558999 4.653956 -4.9510055 -3.8914778 -0.099729404 -8.60019 -3.924902 -1.1554203 6.3766184 -1.0504953 2.9336603 -1.8558929 -4.567016 1.8964815 0.6933344 10.222667 8.118877 2.747702 -6.4434667 -0.49237418 2.9450698 -13.05071 -0.5524098 -2.792346 -5.7924175 -8.2624445 -4.782873 5.6899734 -9.500584 -1.6403015 -4.1977262 1.850473 1.9120553 6.5155888 4.4776692 -8.041819 -1.2944627 10.318195 22.049755 -2.0813067 8.513728 5.4824157 5.2951555 1.7384423 -16.73972 -11.228193 -12.531803 13.611691 13.660361 -10.170942 2.7116086 -2.9749172 13.039194 -0.35022712 1.1352975 -0.36318123 18.782688 -8.642482 5.138085 -11.582933 -1.9397099 -6.0728607 3.9550042 10.431181	Ficusequilignan A is a guaiacyl lignin that is medioresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a dimethoxybenzene, a furofuran, a guaiacyl lignin, a primary alcohol, a secondary alcohol and a polyphenol. It derives from a guaiacylglycerol.
2724354	-0.9344562 1.6264765 -1.0556564 -1.147652 -2.9604096 -3.8380857 2.3729439 1.705451 -1.45083 0.59881645 1.2570895 -3.081212 1.1682853 -0.7670018 -0.25332868 -1.2746763 -0.81227815 -0.4583899 -3.8882606 3.167189 -3.5551562 -2.3890278 -1.9867736 -3.4048345 -2.244422 0.90989995 0.34481 0.9989637 -0.73865354 -3.2254682 -1.2792242 -1.2245852 1.1890596 3.9662673 1.3385864 1.7773718 -0.4001479 2.4401186 0.71241343 3.9252884 -2.1735263 0.5646026 -0.90732646 -0.19398744 -3.3112273 0.72625065 0.40949282 0.963004 -2.2978926 1.5643342 2.1510413 0.9016594 -0.7838887 2.2860112 2.5602956 1.1313324 0.2632502 0.7205503 0.23177883 -1.2328079 0.02876912 -1.9235817 2.1279907 3.4274328 -3.4875503 2.4692116 1.8835957 0.40185684 0.9238234 0.052755646 1.632705 3.3839066 -3.1614327 -1.162364 -1.4464719 -1.0963377 -2.47663 -0.2026632 -0.26386112 2.2380123 -1.985071 -1.7428956 -0.7590389 3.083142 1.3959419 -2.7418392 -1.6844215 1.8614068 1.2970834 1.3580778 -1.1130735 -0.2682794 -0.8506551 2.2028594 -0.7469708 1.784214 0.8247907 -2.1621485 -1.8596684 -0.22365871 2.0807192 0.29015735 -1.532359 -1.926401 -0.74950624 -1.5991294 -0.99859965 1.4480306 -1.264869 1.475226 0.871868 -1.4069178 -2.211395 -0.05462827 -1.1943262 -0.30258298 1.0713633 1.392277 0.90272063 2.195855 -0.049437582 0.45131773 -2.1086414 -0.50894964 -0.85729164 -1.2784613 3.5876946 3.4178493 -0.61258644 -0.34715185 2.7360137 0.18097787 -3.679669 1.5203282 3.1666157 -0.4765182 -0.26039997 -0.47249913 6.344027 -0.558996 -1.46956 0.91472566 1.0071894 2.2154803 4.541993 -3.8559754 -2.7362792 2.3734524 -0.8073189 1.783524 -0.28637874 -0.906702 -3.6529684 1.3339882 0.6664924 0.63957995 4.1281 1.6805172 2.0741553 -0.85595113 -2.116882 0.0025384724 -0.7413093 -1.224805 -0.5222291 -3.9982786 4.900226 1.7904518 -1.3487027 0.45166376 -0.4867388 0.8736502 1.0938058 0.53310436 -0.46447498 -0.1793056 5.302082 3.217628 -2.0156124 -3.2817945 2.1244624 -2.5276885 -2.5348032 1.6673183 2.7300873 1.3756583 -2.2247355 0.40614638 1.7568332 1.1281435 4.467975 3.3661783 1.8531429 -1.9750665 -0.96261287 0.74022126 2.827117 1.1630963 1.1140133 -1.1428457 -2.5109665 0.4348829 2.1667314 2.8491235 -1.1916533 -1.2842108 1.5579197 -0.4689286 1.4154164 2.1146448 1.3025508 0.8443477 0.44416803 0.45500535 4.4223247 0.50748926 -3.2138178 -0.08560251 3.3770294 0.60188353 0.40755 1.2001847 -2.0310063 2.3154893 -5.2981973 -0.1667544 -2.8273742 2.1147656 -1.9675586 1.7468368 0.4050031 2.0055146 -2.7522924 -0.3485108 1.2804706 -0.11978817 1.063362 0.28556985 -1.5556555 -0.25653082 0.8964472 -0.56207144 -1.2407305 0.16837302 0.012026235 -2.8854332 -0.046598785 -1.5009719 -3.149719 -0.5009725 3.1975753 1.9176095 0.20795324 3.425981 -0.79499865 0.87246835 1.4502796 -2.276171 0.1495163 0.40894508 -0.61809635 -2.2645175 -0.49118054 -0.7116158 -0.56781894 0.3106719 3.4144392 -0.46378332 2.2955852 -2.148355 -1.4768916 0.9065482 2.1859207 2.2141743 2.6097932 -0.411957 -0.4182307 -0.86019623 -1.9435842 -1.7480206 -1.5255529 -0.25247645 -0.36236078 -0.010266602 3.7040434 -1.9863684 -0.2664159 0.33969712 0.9897641 0.087130904 4.966978 -3.075815 2.3926008 -3.2062948 -1.609204 -2.8846745 -1.2156873 -0.5653662 3.7611666 1.4300514	Succimer is a sulfur-containing carboxylic acid that is succinic acid bearing two mercapto substituents at positions 2 and 3. A lead chelator used as an antedote to lead poisoning. It has a role as a chelator. It is a dicarboxylic acid, a dithiol and a sulfur-containing carboxylic acid.
70697733	-1.4236274 15.611535 -5.3312125 -9.130408 -11.078881 -23.360878 -13.053186 4.7343664 8.770902 10.751877 13.88 -7.199581 -1.538018 16.32965 6.1690965 -6.283976 19.102428 -0.87077415 -31.956615 10.082128 -2.7087038 -20.039473 -13.425242 -4.091787 -11.220699 -9.657682 -0.28627145 23.812996 0.13114737 -18.364523 4.293229 -8.650867 -1.1694626 10.9595 16.695507 2.4269357 4.063737 14.5421095 0.5780472 -3.8819468 -7.493518 20.490355 9.254343 -16.952934 -7.545932 -15.645706 5.397528 1.2730839 0.4286612 14.895496 22.355911 -9.195385 11.950201 6.851693 8.329825 1.8023915 -12.76368 -1.5315036 -11.92668 0.4148484 8.940934 -6.4226108 -3.0079575 22.045582 -13.577613 7.2315316 11.616987 3.6557922 7.300906 3.1444523 -8.376143 6.4800057 -18.35893 4.686025 0.13951445 -2.2832375 -25.686195 22.40233 10.176711 21.388134 -8.605585 -5.674278 3.0565293 14.116969 -2.4674404 -11.166999 9.223897 -7.283098 26.044712 -8.70982 -5.137236 -5.14535 -4.0132923 6.453029 -8.389466 3.3718834 10.049634 5.040872 -6.479996 -10.248208 1.14711 -15.865251 -18.54353 -5.2807307 10.738275 6.755587 -0.15378353 -23.451023 -3.6521258 12.481743 -6.1046057 -2.685131 -6.849377 -7.755702 25.116394 -11.479174 4.150882 9.597733 11.631363 15.158331 1.7426335 -0.37116748 -7.3174586 -3.6739879 18.597458 -28.530867 27.223434 14.44851 -1.005414 17.599327 10.659764 6.9844365 -27.37753 20.347908 31.002762 11.260747 0.25270754 -4.7634063 19.750397 25.763983 -4.681304 -3.616123 -7.637107 5.711458 22.333345 -23.40801 -8.536857 13.124509 -20.631313 -3.047613 10.319652 -1.9305489 -31.584759 8.356131 4.3609715 -2.599721 17.118675 7.8144712 20.030104 -20.188606 -19.711126 2.5102482 -11.525235 -9.419991 0.18263854 -6.8826714 39.44821 18.56332 -28.83398 -6.0908093 9.7638035 15.642078 13.335266 9.36946 -6.247371 -10.874452 12.007941 19.156567 -10.413325 -0.9425524 2.7377956 -0.860183 -23.214128 -2.135788 3.60263 -3.7160325 -18.0394 11.834696 0.52075887 0.48480204 19.798714 4.144303 3.0400167 -1.2684327 4.28343 -6.4702244 19.722 -0.024592303 -0.10403983 8.285997 -2.3539672 -13.316679 3.8188589 22.109716 4.562915 7.3680906 13.282876 0.17419992 15.578124 13.755257 2.005791 1.3994819 0.51558334 -9.891531 4.7079906 11.348971 -2.3242962 2.8430467 4.6892548 3.0154 5.418017 -14.209378 -15.847173 2.8439107 -13.658295 -4.8840947 1.6335522 4.074824 7.8838687 2.6217408 9.053671 15.193556 3.7094972 -4.1891546 -3.6217566 6.2117043 2.5421903 -0.926882 -11.840013 -10.037072 -3.3913074 -2.575714 -14.901736 2.5137155 -0.9612765 -11.557234 5.063779 3.0551214 -13.824968 -8.026697 11.699194 10.780354 -1.7049135 -0.91683424 -5.952194 8.628518 3.0525758 -12.100902 3.1272528 -2.2211344 -9.119365 -5.8706465 -8.422281 -0.95703924 -13.308042 -3.7756116 -7.2613187 5.013636 8.04859 0.9231887 4.63794 -11.798247 4.711196 22.61117 22.39484 -5.893447 -0.932418 3.022732 -4.27343 -0.6286534 -25.8571 -10.266601 -9.050688 17.29337 5.6388335 -11.727326 -0.527495 -7.2798753 15.328329 3.0375829 12.658502 -3.2994637 29.590181 -3.461842 -0.68678874 -28.420086 2.5495884 -4.964745 5.0839267 18.328241	Emarginatine B is a sesquiterpene alkaloid that is a macrolide incorporating a substituted dihydroagarofuran and a pyrindine ring. Isolated from Maytenus emarginata, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpene alkaloid, a member of methylpyridines, a pyridone, a macrolide, an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid and a pyridine alkaloid. It derives from an evonine.
4992	-3.8858132 4.658123 -2.515325 -2.3741848 3.07295 -4.6620955 -5.9506435 3.0127187 -7.0443044 5.10768 5.2978625 -5.773533 2.0265105 6.7105646 5.692592 -2.119644 1.2807885 0.33988434 -9.397262 4.5820255 -4.9271436 -1.0157859 -0.40007237 -7.9399514 -0.49416268 2.2824728 -2.3151898 6.527354 -0.33013925 -7.288658 1.3672073 0.8396401 -0.49570417 5.06546 1.9027065 3.5962148 -0.15544426 6.467328 0.6936773 -1.2702421 -2.3108234 0.7166604 1.2230566 -4.736978 -2.2737784 -2.7575107 6.3049717 -5.4758763 0.28321642 2.9834611 5.788125 -2.6236415 5.049533 2.720348 -0.43274835 -1.7356787 -0.32582277 -4.83485 -5.094773 -1.3695004 -4.5879073 0.52985543 0.30625442 5.616445 -1.6323209 1.3167477 -1.650523 -3.330999 -1.7531371 2.0220916 -2.0496547 1.1180885 -3.2719455 3.3803766 -2.7618217 0.061085626 -2.1224723 5.148404 6.636539 5.1982813 0.9497456 -1.394649 1.1821661 -0.44601458 0.0008587092 0.11769245 3.7889302 -0.76835716 7.176365 -1.7870742 -1.5765858 -3.304934 -0.70083314 -0.5615194 0.7033675 0.8586004 -1.1937593 -0.22058196 -0.27816218 -0.061824217 -3.156094 -4.4545474 -3.1266448 -1.75225 1.3147161 3.4943023 1.5684556 -5.585583 0.27685273 3.5109253 -5.644605 -3.4896252 -8.535654 -5.6650305 5.0173717 -2.492557 2.9701734 5.071627 -1.3211714 4.9280825 3.5607738 -0.07899601 -4.6271305 0.3333855 8.578936 -10.154762 7.3355265 6.007568 0.9252391 3.3237855 8.527482 -1.1417687 -8.878865 4.206458 6.173483 3.6152346 -1.569309 -5.0121083 2.3575783 1.9914643 -5.1499577 1.7677611 -0.72473127 1.6723013 7.0329323 -6.506378 0.8572846 1.2998942 -6.975389 3.1246598 8.789071 -6.629666 -10.508264 3.3916397 -2.8396845 -2.8228114 2.8462796 -1.3069942 4.3848286 -7.607308 -2.1444447 -0.5351578 -6.8905845 -1.5312927 5.0438094 -2.2934337 10.5629425 7.2695937 -1.858861 0.72221935 2.5165496 -1.3396732 5.854728 2.1154923 4.3800707 -6.310944 4.738702 0.6604178 -10.565724 -1.1930144 7.078015 0.2997922 -5.516139 -0.95502436 4.847792 -0.40548342 -6.3576937 5.3884377 -3.434577 -0.26091334 7.5473323 -1.5887738 -0.7987178 -1.0434896 -1.6095663 -3.4894578 1.2158384 0.007577747 -0.3436597 1.2098917 3.1515763 -8.384705 1.5081884 0.596134 1.977317 0.26694733 0.7117081 0.4069725 3.4385073 3.1615694 -2.5288744 7.8092756 6.226953 1.2542242 5.611669 3.0503588 -3.1977632 5.3016567 -0.47536927 -2.4058633 1.3624971 -10.028057 -5.8508105 -0.97450227 -6.973268 -0.6700251 6.9043984 -1.76992 1.1707948 -3.3866782 2.313737 8.197559 -0.0714103 -3.097987 -0.5949197 4.129518 -3.6586304 -0.9624336 1.2323923 0.67578715 -0.35599855 -2.5287573 -1.419209 -0.3154093 -2.421331 -1.8547714 4.0515485 -0.32023033 -5.0422893 2.7429924 2.3271153 2.4476178 5.5072556 0.36999783 -4.0426836 -1.154757 3.7550573 -5.7941275 -0.07632648 -5.340048 0.7566776 -1.0443921 -4.242233 3.1635613 -3.3060882 1.2391437 -1.1751267 0.50301725 2.0955935 6.6368103 -0.23830938 -2.0410168 3.1281967 6.461627 11.926028 -5.282015 0.5943047 3.3921847 2.1221597 -2.9480977 -8.353176 -7.92168 -5.276666 6.165119 3.0613081 -0.9026894 8.258495 -2.7516577 3.5830305 -0.4255844 2.2165718 1.6411465 6.0780525 -2.3063703 2.8692832 -6.0361533 3.1191695 4.0685763 3.08684 2.9174457	Mepyramine is an ethylenediamine derivative that is ethylenediamine in which one of the amino nitrogens is substituted by two methyl groups and the remaining amino nitrogen is substituted by a 4-methoxybenzyl and a pyridin-2-yl group. It has a role as a H1-receptor antagonist. It is an ethylenediamine derivative and an aromatic ether.
169621	6.8386216 21.229519 5.1029716 -9.3061695 8.3928175 -26.678556 -3.1866765 18.418753 3.1770148 14.4183235 16.87656 -18.224068 -0.34387553 5.9273334 4.452229 -9.9908695 6.866989 2.0308459 -36.852554 13.698643 -21.76868 -20.39665 -18.646847 -23.135962 -16.518595 11.270828 4.747303 21.42257 -10.057924 -16.751778 0.03429018 -2.9653282 3.750674 18.448778 21.147139 10.882586 1.1390303 26.704659 -0.5748625 7.8679028 -14.096485 -3.414865 -4.994687 -8.783849 -24.348347 -0.15327716 5.7698226 1.7045617 -2.6184132 13.513739 23.414263 1.5631782 14.6942425 14.321829 20.521877 -8.609257 3.5711577 -1.9706308 -7.223926 -14.17821 3.190575 -17.72627 11.887774 22.622805 -2.2314105 -0.7626513 4.877598 1.4593431 7.301949 3.4568594 0.79770285 6.69277 -23.113386 12.563804 -1.4364917 2.636798 -18.787779 11.881093 6.158243 7.147641 -11.833253 -11.265155 -0.8254127 12.887144 3.5529668 -2.9817812 13.499781 8.16208 21.773283 -13.503696 -3.118136 2.43888 10.668909 4.049498 -5.672371 -1.3570511 15.630924 -3.5586197 8.653637 6.9273334 12.869475 11.150904 -14.582011 -2.4857786 -6.1270185 0.2134331 2.3745112 0.20706235 9.395805 26.928505 -19.729378 -0.8377344 -16.57257 -3.176012 14.328587 -3.2024117 -2.8288422 4.398365 15.554001 18.47052 22.960207 0.68708193 -28.989485 -1.6683711 12.827489 -28.688633 32.16977 19.93981 -3.0057862 23.848238 19.138529 -3.0352473 -20.240063 22.309776 30.625647 -0.72005314 10.269828 2.116953 34.411392 16.505867 -4.931662 -4.543132 4.214807 19.476627 32.74654 -30.605856 -9.995976 31.478136 -27.566906 5.3677545 18.181911 0.58016735 -26.585903 5.406132 -11.136088 8.251128 23.41072 25.83491 31.791607 -12.7879925 -19.875494 2.2174706 -25.351414 -13.747301 12.445222 -10.702586 33.155132 16.967001 -18.40175 1.7690055 8.908055 16.369787 12.307387 -5.623611 0.16331756 -6.4431014 31.982561 12.298275 -9.156755 -11.184352 3.0439806 -2.3082204 -9.83734 -0.97110903 19.917791 4.5748396 -3.8751216 -4.006953 5.0441046 3.2303758 17.316282 18.075325 2.2601912 -5.2847276 -5.907167 8.231416 3.5532084 0.8525138 0.18476468 -1.6345692 -12.985191 -11.400761 14.29404 17.701586 3.4864097 -1.4761493 2.9636648 -2.9415457 11.472072 13.860927 2.1226137 3.8422675 3.8647346 -1.9471364 2.0271893 11.764782 -10.535678 6.512073 17.133728 -3.3299868 -5.5465875 -4.0686235 -11.511598 11.195132 -26.106256 -8.195423 -8.582353 2.581479 -2.5072293 1.705922 -0.035919398 13.266987 -10.996524 -8.108406 -0.7820297 2.598909 23.775173 -3.5602674 -6.428762 -4.2573233 5.7948394 -1.3015095 -0.16895458 -5.947054 13.483976 -1.1156453 3.1057181 -10.290565 -6.178791 2.4128742 17.940792 7.58559 3.799516 1.4774355 -2.2286513 6.553161 7.8548093 -24.16965 -9.072298 -5.9417305 -2.4242058 -13.5533905 -4.7295685 -5.0495186 9.451822 -3.9039378 8.895494 -1.4132344 12.636683 -8.67525 -3.326611 3.8482165 14.603334 -0.15843865 21.60912 11.515206 -6.6901813 -15.675014 3.2558644 -0.11461681 -1.7278833 -6.54422 -8.99214 -1.1707553 16.22864 -7.8378983 1.756918 -7.0993752 12.629231 -3.0150244 19.285109 -3.249239 17.666227 -5.706207 4.579799 -21.656977 1.8585688 7.8101015 9.323076 10.901939	3-oxopalmitoyl-CoA is the S-(3-oxopalmitoyl) derivative of coenzyme A. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a palmitoyl-CoA and a 3-oxopalmitic acid. It is a conjugate acid of a 3-oxopalmitoyl-CoA(4-).
7697	-1.2398207 4.636447 -0.11210152 -3.1072023 1.1639103 -4.6007843 -4.8856335 1.4283425 -2.1717415 0.11401111 3.8010457 -3.2563167 -0.8703811 2.0676107 0.925861 0.17449564 -0.13298282 0.56431997 -8.142889 2.917044 -4.169195 -2.1222396 -0.269314 -4.8396487 -0.65602106 0.15175931 -0.66783 4.2068405 -1.4091767 -3.0084126 -0.026401252 -1.9538113 0.80880916 2.675405 0.90880644 3.9061468 0.73659754 2.959982 -0.6556917 -0.67231077 -2.6814442 0.22004461 0.50371766 -3.1924121 -1.9671996 -1.7593601 3.2392328 -1.245252 -0.85514903 3.7731748 3.9550571 1.8043619 3.5144546 0.83408415 0.48622203 -0.17418912 -1.1065559 -0.9532172 -3.1597047 -1.0411013 -0.32890663 -1.4497991 1.1176953 3.0530984 -0.0326384 0.40283215 1.5811678 -1.164716 -0.38428763 2.2974386 0.62279403 2.9521422 -0.23138809 1.3469237 -2.1007183 -0.17487639 -1.7747298 3.7517285 3.4412463 4.1667953 0.21163756 -2.0874727 0.9191467 -0.53706425 -0.16810063 -1.5969129 2.148455 1.7854089 6.939412 -0.71587265 -0.7916206 -4.0769415 0.039306402 0.47054076 1.5442779 1.8845243 -1.0265167 0.4230302 -3.1998396 0.6817708 0.60634696 -0.6684269 -4.0027575 -2.6892576 1.1492326 0.75207895 -0.9780304 -0.30753395 0.42520654 2.0915704 -1.5198232 -4.0728097 -3.2810934 -1.8820319 3.6294167 -1.8201785 0.21282837 1.9770639 0.20740986 2.2644873 1.7161183 -0.9129076 -4.237248 -1.0658847 3.4404228 -3.7604647 3.1691778 4.643559 -0.66354585 0.93307066 3.276825 -0.41350508 -4.303028 2.7663457 4.7490244 1.8257685 -1.6538073 -1.2053187 3.4173608 1.0088362 -2.009211 -0.521099 0.4893546 1.7472575 6.9948487 -6.629184 -1.0047117 3.2730563 -3.7689543 1.3593882 4.902385 -1.5748228 -5.4768767 0.98295915 -0.059171498 0.8631988 4.034483 1.838004 2.5570261 -3.0957098 -1.8413554 -1.0682052 -2.8852704 -1.9194689 3.8667777 -1.8586074 8.062934 2.2022882 -2.6755688 0.35046276 0.5137035 0.76088065 3.6189966 -2.4401846 1.2331938 -2.0844388 4.365664 0.28812283 -4.196127 -2.079086 2.4474301 0.4641911 -4.143216 -0.31269595 3.0047903 1.0555056 -2.6769545 1.6898444 -0.14161204 0.87212837 4.51331 1.1155162 -0.8932191 -0.66969323 -2.081748 -0.63587666 1.7597828 -0.10258792 -0.54335564 -0.80720484 0.6479656 -4.519646 1.9533917 1.8970661 1.9399712 -0.43757698 -1.8240123 -1.2416402 2.4107542 1.172799 -1.392252 3.0232642 1.4081832 0.061426956 1.6094024 1.4869796 -2.368569 0.99619836 1.3975834 -2.5233424 2.150968 -3.8016603 -3.1243846 0.19420013 -5.68012 -0.05255288 1.7428302 -0.7361439 0.33721215 -0.23494028 1.7956618 4.9369884 1.097058 -2.0204425 -0.6052779 -0.7525505 1.6214826 0.7671577 -2.191104 -0.53264236 0.6422919 -2.513743 0.5639181 -0.37123153 1.6006382 -0.47938275 1.1626762 -0.22581129 -2.327941 2.6072848 1.465141 3.2136908 2.4076111 -0.6657076 -2.4785907 -2.1276758 2.5535526 -3.116582 -0.6092893 -1.9488232 -0.32790047 -1.5001577 -1.0958494 1.3008908 -1.9565595 -1.259268 -0.7030823 0.090069994 1.6481732 0.3661782 1.5137362 -1.3025061 -0.96375924 2.300431 7.79484 0.66547215 0.673615 0.77618474 0.62853086 0.26446158 -3.6190853 -4.1340537 -2.3231668 2.833176 3.3641682 -0.59714544 1.918161 -0.85529274 3.5470715 -0.23685391 1.5124984 1.4319766 5.2180166 -3.3028872 2.4438138 -3.141571 -0.20041269 1.1070921 1.4952857 2.6914475	Chlorphenesin is glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm. It has a role as a muscle relaxant, an antibacterial drug and an antifungal drug. It is a glycol, a member of propane-1,2-diols and a member of monochlorobenzenes.
56955924	-0.99445003 1.9564035 -0.82443225 -0.27716848 0.08453587 -3.3432508 -1.9357464 0.9263928 -2.3600776 3.0668523 4.983063 -3.8820927 2.0988147 1.8743215 2.6432424 -2.7564998 0.18924442 -0.6556982 -5.783304 2.5960193 -2.7110837 -0.8837454 -1.5341401 -1.9679862 -0.7459469 -0.37743643 -2.044127 1.4204726 -1.9677118 -3.3123078 -1.4242367 -0.8560564 2.1701453 2.3163292 0.58452195 1.2843028 -0.27710706 1.3259809 2.8244164 1.3859334 -1.5775224 0.09592472 -0.48873386 -0.48070323 -0.65131193 0.369289 5.425157 -3.5813603 -4.6369233 -0.8481065 5.8971434 -0.05005353 2.1278992 3.0437975 0.6059505 0.9557523 -2.3069727 -1.4095443 -3.0094378 -0.57783216 1.2994637 -0.7323462 -0.3821643 -0.26852182 -1.039456 2.9054265 0.28529245 0.5076375 -2.5068402 2.1303241 0.7049743 0.43209416 -2.3679824 0.60697263 -2.4747567 -1.6117605 -1.9149429 -0.7149477 3.7712038 3.2022185 0.77603567 -2.6544986 -1.9682404 1.710747 -1.7111157 -2.2490544 0.7597037 0.16649024 2.918035 1.9041247 -0.48828405 -4.111328 -1.6244984 1.0021323 0.024190005 0.66099787 3.8852262 -2.062986 -3.3055525 1.0384904 1.1448385 -0.38399336 -2.925496 -0.06800923 1.5453529 -0.3203464 1.1024898 -0.8495615 1.8900301 2.0119138 -3.745565 0.33271843 -0.4761391 -1.4269223 2.706922 0.2832131 1.2784709 -2.0097032 0.80614406 2.254165 1.5413572 -2.2853322 -2.7581325 -1.8660092 3.3804178 -2.0909047 2.40574 2.5780735 0.65075666 1.4694023 1.0399102 -0.050026715 -2.1255128 -0.12058587 1.2722062 0.19485742 0.6901046 -4.242882 1.3852959 0.62251663 -1.1207426 0.98780435 2.8906069 1.800226 6.2496467 -2.0136085 -2.0125842 2.5322795 -2.4213607 -0.30488572 3.37276 -3.26818 -4.098209 0.30661926 0.087587416 1.0995417 1.2200464 0.16753645 -1.1968873 -0.56964165 1.094514 0.32089844 -1.8713335 1.6739997 4.3708863 -2.4629858 5.8700953 2.4009008 -2.2638352 -2.8864808 0.21497148 -0.1473822 3.1846235 -1.6071599 2.6111448 -1.6209317 4.8960967 -0.14182235 -2.7105587 -1.4787087 1.9306717 0.788936 -1.9360955 -2.7552857 0.46573237 0.9899641 -5.452774 0.8915692 1.2611198 -0.628373 5.2824945 0.89984506 -0.22426811 -0.6789983 -3.6550133 -0.35358676 3.263427 -0.5516285 1.098389 -1.4728148 -0.5137926 -5.5523014 2.699692 2.63027 0.5926089 -0.6263781 0.29105473 -0.07352219 4.945864 2.890068 -2.911497 5.699648 0.9397825 1.480751 3.5604985 1.0456787 -3.0417204 3.9578466 1.8195435 -0.90791535 2.0307233 -5.323734 -1.9753131 -1.2763171 -3.1534278 -0.34909055 4.3622456 -2.780219 1.4491475 -0.14011031 0.5266779 6.832522 0.47261292 0.051505078 -0.46905267 0.1579957 -3.9283104 0.059750468 0.8738605 -0.8333267 2.0228083 -4.0284624 -1.170774 0.28081805 -1.6145657 -1.858514 3.2872565 -0.44555584 -3.9129333 2.5875793 -0.8318938 3.8203566 4.5360174 2.368658 -1.9016287 0.77606905 1.4585955 -3.300797 1.631756 -2.9230187 -0.4473752 -1.2706431 -2.8601806 0.3021139 -2.2102363 -2.3294213 0.50649893 2.877306 2.7728198 1.8607297 2.1193998 0.20488891 1.0717762 6.5792255 5.7037954 -3.10257 4.0798645 5.349267 1.2195592 -0.027180327 -3.0826917 -5.7597075 -5.632453 3.5072007 4.827833 -2.117248 1.234199 0.9369491 1.5514767 1.659552 4.9292727 0.58917093 2.9489553 -2.0571492 1.8699527 -1.6277044 -0.6831842 2.2671363 4.110406 0.4337613	(4-diazoniophenyl)arsonate is the aromatic diazonium ion that is diazotised 4-aminophenylarsonic acid. It has a role as a hapten. It derives from a phenylarsonate(1-).
5284483	3.3361964 3.675865 1.9882469 -1.541983 5.424546 -0.027725145 -0.3704003 5.121305 -12.040163 10.028745 10.789957 -9.151087 5.03412 -5.2651324 0.2488695 -6.8692894 -0.3256685 0.46801117 -7.5700336 3.7867093 -6.8876615 -1.5359516 -3.2935476 -10.329071 -1.0938787 8.497575 0.70334244 2.8519855 -2.6732428 -10.473568 0.8582033 -2.4988992 -6.8431892 11.236939 5.9625363 2.877539 -4.1483054 14.58747 0.89214766 4.067588 -2.3352942 -7.4836903 -4.323505 -2.34544 -6.5037518 3.6932812 -0.3128074 -1.0442365 -3.2470741 4.1082935 7.6203933 -0.7565469 4.212805 7.259811 4.8021755 -5.578444 4.1463118 -2.6418793 -2.2885652 -2.523683 -1.3116957 -5.3059363 5.4919715 13.155146 4.4654264 3.199956 -2.0626073 -4.1691194 0.25169912 -0.8715749 -2.5471926 -4.281087 -12.058606 3.962356 -2.4124327 0.25190014 0.8852175 0.09020206 6.978529 0.17934155 -1.8912773 1.2191151 -2.6790848 9.201532 1.4110829 -0.20127532 6.329846 4.473159 7.897667 -1.4941347 3.899816 10.0987835 -0.53481966 0.5317802 -3.0892758 1.8442508 3.0152543 -2.743183 11.295472 5.2849836 2.8770936 3.516699 -2.839179 3.9610364 -7.697913 4.7407627 5.1495275 0.23342432 -2.2971494 13.850132 -8.30909 2.4058206 -11.857181 -5.1215897 -2.982591 1.8102132 0.24187702 7.5583835 -0.60837716 8.460162 10.941581 0.2762014 -3.3876722 -2.1324847 6.5642824 -12.434731 11.328123 5.2751713 4.5733166 11.9163 15.212015 -8.456744 -9.448183 10.266559 5.3355355 -3.1200342 4.2580934 0.20690274 10.555515 0.29301822 -8.572113 1.8031168 1.4767977 0.24039099 4.779598 -6.5486407 -2.4240737 7.5120144 -5.625123 4.2145147 -0.16505426 -1.2563956 -7.5870404 3.076964 -4.660614 -5.659123 4.9363523 3.5212016 11.983835 -3.311621 -7.4960184 -1.295512 -11.362131 -2.4567046 8.794147 0.7009748 6.5954223 12.021241 -7.4863577 5.50221 5.282883 6.744407 0.1978582 4.5285616 -0.66648114 -2.1805348 13.833084 6.7855654 -12.991003 -8.233538 1.8293376 3.1191719 -2.740987 3.7851937 6.2912526 0.3697821 -4.3725777 4.253897 1.9922886 2.624134 3.9602885 9.294215 -4.817842 1.8847268 1.0962651 -0.13942152 3.4503098 5.3134418 3.1371977 3.6276581 -0.7426654 -5.9875684 2.91546 3.8595102 0.5402018 -6.480982 2.5067172 2.1955354 -1.9079304 3.9390118 -7.0857806 5.727839 13.393193 -3.926731 6.9113245 2.570461 -7.626414 1.0642376 3.875786 -2.518682 -3.6601572 0.054975294 -4.2734585 4.8968477 -16.09016 -0.010778297 -0.99919033 -1.2231679 -1.3988374 0.6702904 2.7688098 2.8586617 -6.7372055 -4.531337 2.438883 6.9780393 4.29958 -3.202114 -2.8055236 2.2644877 3.3008423 0.74110126 5.138453 -3.4036098 -2.12233 -0.3805416 6.4883537 -2.436336 -6.492416 6.3044877 5.8625207 -0.35662895 4.3352075 5.437734 0.7203543 -3.1425805 5.1221614 -5.931678 -3.8545654 -4.090633 6.168938 -2.2801414 -3.7397323 -5.983311 5.5165696 4.1527667 4.7062345 -2.8954947 11.043935 1.8699901 -1.4939237 -4.546011 7.5162344 1.0607219 3.7284238 0.41594195 -2.697248 -0.2931279 8.756992 -4.747611 -3.9144454 -5.1752644 -5.4860916 -1.6377109 9.036722 5.175593 7.6711445 -3.1549892 1.8837333 4.160645 6.888327 0.75020176 5.4560585 -3.4409413 4.058093 -10.219094 3.752137 5.2272544 6.5913076 2.3119469	Zinc dibutyldithiocarbamate is a dithiocarbamate salt that is the zinc salt of dibutyldithiocarbamic acid. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a dibutyldithiocarbamate and a zinc(2+). It derives from a dibutyldithiocarbamic acid.
5494425	-1.5162783 3.676146 -3.6040962 0.2664533 -0.44660667 -4.688913 -5.479374 5.6051555 0.34910333 2.13127 5.015771 -6.217337 0.98551863 13.727497 3.579462 -2.9457066 7.171498 0.8812477 -12.821634 3.5722249 -7.080386 -3.5314667 -0.14505073 -6.9729114 -2.1879764 -2.589995 0.47801942 7.615464 -2.5567741 -2.391554 -1.6272275 0.49708068 6.1855955 6.455777 2.3666632 5.2591567 5.208798 1.7316331 0.42962468 -1.5237654 1.5856732 1.6424235 -0.6422881 -7.353625 -1.4853696 -1.0634067 8.976815 -2.9341302 1.4619172 2.7219996 5.6430545 -0.80700624 4.103313 5.0908527 -1.9484515 -0.31114683 -1.8431548 -8.168463 -4.749119 -1.7462068 -0.6801361 1.3363302 0.6777963 2.123188 -3.4618616 0.8006024 -0.1910755 3.890019 -0.63911176 2.3503683 -0.93539894 2.3123813 -3.4186678 -0.33133206 -1.6199197 -0.68819904 -4.496685 6.4341755 9.304487 7.4717255 1.9317639 -3.173795 2.3459756 2.5699153 -2.1146052 -0.6586638 2.36618 -0.43948683 6.532592 -3.7147245 -3.817811 -6.80551 1.4500962 0.67860955 1.2306416 3.2045746 1.0102642 0.93255 -5.100451 1.9064925 -3.6108818 -3.3422203 -4.414035 -1.1067628 4.7604923 -0.108982205 1.8916507 -0.9131911 1.5377522 3.8940916 -4.643324 -5.209863 -5.568056 -4.9893064 5.687237 -4.0919285 3.8664908 0.7057891 3.350573 8.499766 3.3836303 -2.2501838 -7.678439 -2.4782953 6.171533 -5.3989344 8.434184 4.894205 0.14869861 6.060574 7.011454 -1.0490898 -10.29488 1.2978077 10.242527 3.4974198 -1.5636069 -3.6895983 3.173077 9.905324 -4.5754967 -3.4125798 1.084024 7.9383407 9.5623665 -5.8104577 -3.1833813 3.225536 -8.292954 1.6500945 6.7265763 -3.2681673 -16.74129 2.6869652 -2.4467351 -1.6524243 5.6742196 1.2992418 0.45889637 -9.155838 1.2719069 1.3647816 -6.7133536 -4.176008 3.7974195 -5.555116 9.591696 4.7660384 -2.9998908 -3.7584643 -1.5305661 -0.8867302 7.0122576 -3.739682 5.4985723 -4.366291 4.225872 0.8082373 -1.7678614 3.424921 9.029694 -3.21869 -2.1393058 -2.3842242 6.310481 -4.8514867 -7.644474 3.8022695 -0.81407046 -1.3910179 10.633362 -1.2972726 -1.7003316 -3.8287544 -2.7241106 -0.30656636 1.5256537 -4.752345 -2.8550858 -1.2589705 3.9134548 -8.445235 2.8522718 1.3436635 -2.249107 5.5365295 -0.7240199 -4.307342 8.28876 1.9587616 0.38374192 9.869111 1.849935 5.192395 8.606897 3.7256658 -1.6830287 5.1362977 -3.707134 -1.040429 2.9171479 -12.388542 -5.7012405 -5.254499 -8.349311 -2.6804583 6.0186615 -4.8342056 5.0487075 -5.737166 1.6334195 9.783615 2.6280236 -2.1144578 -2.9577782 -0.40576518 -0.4512498 1.8329834 4.643003 -1.7099361 3.5329156 -6.6573095 -3.664587 0.74789613 0.13238373 -0.83126354 5.920163 1.7569314 -4.3908334 1.5575687 4.6807966 6.415919 6.8341594 0.8418924 -6.621872 0.057251647 2.4717674 -6.8210497 3.3203971 -6.6541758 -1.7446105 -1.2973673 -9.097751 5.0655274 -9.121199 0.066222444 -0.7717605 -0.43951723 2.0365963 3.6000652 5.2047396 -1.473587 0.36076063 8.8960085 10.886891 -5.804785 3.62082 6.0580554 0.044273432 -3.3290946 -8.128439 -7.0194774 -7.0984898 6.3236513 3.672773 -4.563042 0.46920252 -1.1701597 5.827986 0.11248191 2.2133596 1.9844847 9.738941 -4.802199 0.90511334 -4.517015 0.8543657 3.3420138 0.4421773 2.168896	2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one is an organic heterotetracyclic compound that is 1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one bearing additional tert-butyl and fluoro substituents at positions 2 and 9 respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is an organic heterotetracyclic compound and an organofluorine compound.
72193650	-3.0281584 9.181275 0.70212424 -5.216843 1.1785618 -21.623487 -9.806978 4.554949 1.8300052 4.2846017 14.2407255 -15.436548 -0.25434083 18.965086 12.457058 -3.1466172 8.614748 -1.764833 -27.359167 12.993805 -8.111532 -12.322403 -2.3830032 -13.036503 -2.7893128 -0.023007736 0.17048365 15.476611 -4.8219013 -7.0763006 0.12176117 -2.4206736 7.326849 8.581086 8.88038 5.770186 1.0775646 7.49642 3.8879194 -1.7890943 -6.7986426 5.5181165 -2.2480497 -10.126513 2.2539392 -4.08679 11.424952 -4.034231 1.3448845 16.417885 13.91558 -1.0012051 5.9254446 5.6907673 3.8656511 1.6186981 -10.548766 -2.7575903 -5.728226 -1.2405984 -3.6658788 -5.108934 -4.396005 4.6296654 -2.7879994 0.15743181 2.5236268 3.2020817 -0.37041557 1.3354999 6.065473 0.8592515 -5.67702 4.970923 -4.658958 -7.868721 -19.17432 20.707287 10.673776 13.021632 -1.5091934 -9.945556 -1.1806433 1.1202691 2.9348853 -2.8789132 0.4827176 -2.690828 17.248583 -8.245215 -2.5653088 -11.414135 0.30367458 1.5351511 3.0547154 -2.5314832 6.6988707 0.43212205 -8.181008 -0.63175607 2.521935 -9.839822 -15.0079155 -3.1248875 9.574402 5.257393 0.3913742 -8.936469 4.8678527 1.2912415 -8.373999 -1.3853085 -4.5561395 -3.3024652 17.312696 -8.676491 0.15775242 1.8569361 8.287086 12.486118 10.571662 -0.4206825 -10.415498 -6.3615475 14.263035 -19.381294 13.400709 12.889468 -11.0605755 5.5705104 3.8901 2.5485713 -15.704587 5.9192977 22.457726 10.9174185 -0.83500403 -8.083323 9.978796 16.37907 -6.3474355 -1.9106193 -0.6260389 8.153356 24.880312 -14.347042 -5.1876006 7.1995378 -12.616658 1.9209855 16.969316 -4.0231047 -23.276642 5.161878 -5.7822328 6.9381523 13.160714 4.9501324 8.940976 -14.362662 -11.589689 1.6008494 -4.712763 -5.281327 17.706297 -5.2730575 26.585653 11.466822 -8.241214 -6.179077 3.8343132 8.979953 11.931463 -3.0525556 2.4237797 -1.2688755 12.445185 4.676889 -8.374729 4.1451025 4.0189333 -2.4355004 -18.093864 -5.2575655 5.9792995 -3.99927 -9.060888 0.7491855 -1.5830255 0.99576694 11.44859 0.08325992 2.8567364 2.7801988 -8.286839 2.1486056 8.429098 -2.17354 -1.1289083 -1.2499698 2.0728383 -12.652072 4.739627 9.123851 0.9494435 -1.2807956 -2.9151766 -3.6953995 8.198123 6.12857 -2.7051678 8.121088 -0.4768625 -1.9922488 4.7867265 5.892266 -2.9125233 5.4551206 1.2707125 -7.9644995 2.9162967 -11.723254 -11.504032 -0.25114638 -10.825846 -3.7938795 6.480581 -2.5989566 4.4619565 -5.4755054 6.5458436 16.76634 5.142664 -4.611048 -7.9683213 -0.97962743 1.8221505 0.73060274 -6.700233 -6.4704742 -0.92306125 -9.427574 -6.7463174 -0.9884975 5.2494335 -1.7411402 4.682309 -3.6030154 -6.3945646 2.5337985 2.98338 11.245711 3.3494165 2.295172 -3.5128052 2.8902566 4.586732 -13.417167 -1.5264984 -9.256488 -3.518789 -9.995853 -7.956569 5.3808246 -11.063701 -1.1370606 1.3562527 2.6728897 3.8967934 6.7216954 5.2110505 -5.1435056 0.758507 15.468981 18.721941 2.9440067 5.8521276 5.8959703 6.51725 1.1462902 -12.755586 -11.042587 -7.6926575 10.486206 11.032675 -8.226811 4.6223955 -3.6222727 14.659764 4.6345153 1.9996307 -0.025531037 16.63724 -3.3335655 6.3079276 -10.655418 2.1152487 -4.99479 6.0554867 8.815396	7-O-(6-p-coumaroylglucosyl)chrysoeriol is a glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by a 6-p-coumaroylglucosyl residue. It has a role as a metabolite. It is a cinnamate ester, a dihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a glycosyloxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone and a 4-coumaric acid.
4976	-1.050806 5.703066 -2.6864557 -1.3675507 2.6837945 -4.494339 -7.273507 2.9982436 -5.7261705 5.338352 3.9639497 -4.47527 0.7204623 5.263102 5.20057 -2.2112353 1.494073 1.1689438 -7.3193545 2.9523327 -4.8290076 -2.384096 -1.2303069 -6.1497645 1.3293957 2.852043 -0.43998647 7.371076 -0.94163406 -6.3740773 -0.9044901 -2.4114563 1.4986815 3.1959124 0.2756966 3.5973332 0.7939833 4.6281257 -1.255156 -0.036815792 -3.1897242 1.0581679 4.5454993 -4.37226 -2.2619684 -3.8054693 5.4573746 -2.8309867 -1.0985223 3.530331 6.2084703 0.05153288 5.2699285 2.2360787 -1.6345278 -1.4496632 -1.3197343 -3.5627942 -3.8807898 -0.5111542 1.8750169 -0.5228072 -0.95929426 1.8460304 0.46367326 0.3706788 -1.4693204 1.1978698 -1.9867312 1.2488755 -1.2973431 3.567066 -2.9769673 1.3663102 0.06771378 -2.5389895 -2.875647 5.2943163 4.750829 5.2514753 2.8254855 -2.6801605 1.1095799 1.9395969 -0.97187746 -3.227826 2.4655879 -4.1899753 7.3335114 -2.0788765 0.20640725 -4.0110693 0.92765737 0.3206051 1.632351 1.1800078 -1.8627455 0.59549975 -5.431017 -0.25185657 -3.2819443 -3.5147395 -4.7437615 -1.4523932 3.7899122 1.2936532 0.13178758 -5.1441154 2.268301 3.2873104 -3.0578969 -4.4508977 -5.739494 -2.9017456 5.6600065 -3.379165 4.6082797 1.6456926 -0.6080605 5.605473 2.4963365 -0.20358925 -4.054968 -0.10268416 8.253595 -8.43328 4.278932 4.380582 0.21781248 3.3017426 6.6850924 -0.38607097 -6.2443357 1.7674792 4.6487303 3.435749 -2.40404 -3.9039345 0.59673303 4.378339 -3.376064 -0.25808376 0.6619103 3.8805356 8.693795 -5.9396963 -1.5918875 0.46359086 -6.1066284 2.7721672 8.122059 -6.9024005 -10.007853 2.527198 -3.4426048 -0.866277 3.7585416 0.29605532 2.4786618 -7.2095337 -2.2871814 -1.027458 -4.5097914 -3.3958585 6.1965446 -0.042421594 7.570111 4.5850434 -4.591826 -2.470975 -1.2314738 -0.41845483 4.961382 -0.16031507 3.2599046 -4.4428015 3.6637123 1.3946111 -7.9402747 -2.254274 7.263167 1.4174167 -5.0494957 -2.3933802 4.420585 0.65336776 -7.2642217 2.9416656 -1.5030216 1.7618345 4.940769 -0.51060486 -1.8502971 -0.99338686 -4.8029413 -1.821895 4.0149903 1.9511814 0.91185343 1.1333461 0.8252943 -10.61586 1.7713063 3.0514493 0.34247494 -0.12996155 0.2071106 -1.9682721 4.1873965 1.897837 -2.3822768 7.7779737 2.6972554 -2.286588 4.693364 0.7274163 -4.2355437 1.6661097 -0.20127219 -5.103921 3.7836218 -7.8429337 -5.0294743 -2.4082465 -7.4424853 -0.40360206 4.934327 -0.471703 1.9906043 -1.2641202 2.6203444 8.629156 1.8468485 -3.2556798 -2.0664954 0.003209168 -0.666924 -0.25554103 0.81311774 -2.8974242 -0.607435 -4.2393217 -2.7428157 0.82242715 -2.4430873 -2.292309 3.7879157 -0.87389135 -4.6110516 2.497128 2.4715436 6.7758923 3.0946894 0.109909385 -2.5912235 -0.14308807 5.6731033 -4.856697 -1.5096687 -6.2773724 -1.0207635 -2.8635652 -6.0573244 1.4340687 -6.0326824 -1.7502358 -1.5167719 -0.92457527 1.8408358 4.203619 1.0396166 -2.3941832 0.5826772 6.73099 8.201718 -4.3846474 3.0463278 4.7854066 1.2337205 -2.0617309 -7.117684 -7.521546 -3.9374614 6.691154 5.9552355 -2.3502524 3.3625357 -0.00953272 5.928828 0.57150304 0.835042 2.4370046 6.5121374 -0.7112233 2.3136063 -3.607625 3.9842005 0.07821308 0.3731947 5.899092	Protriptyline is an organic tricyclic compound. It has a role as an antidepressant. It derives from a hydride of a dibenzo[a,d][7]annulene.
23642848	-0.9187336 7.043146 -2.6743379 -5.5255136 -2.5462015 -8.425673 -5.478493 2.3218877 1.3931389 0.5352706 9.504092 -10.127244 0.59197545 11.803043 4.894346 -1.0463061 6.377241 2.2804506 -15.354857 5.3430157 -2.3615196 -7.8481064 1.8900757 -6.7418804 0.19996805 -1.5716865 -0.07216075 10.172432 -3.3721297 -5.8104353 1.0636611 -2.0883853 1.7797987 6.4719744 2.7786229 7.126869 -1.1516081 4.703235 0.8860165 -1.4657123 -0.7025554 1.7943023 -1.6889162 -11.046394 1.3717269 -3.1740954 6.751489 -2.5602098 2.4027812 8.486168 7.919298 -0.3341313 3.3733284 6.270769 -0.08867288 1.6325645 -4.5651255 -3.8999753 -2.9250188 -2.5562513 -4.1181927 -3.4325676 -1.5478985 3.8632824 -2.6776867 -1.4569035 3.9131973 3.928831 -1.5436876 7.576298 4.2937326 0.8123541 -2.3388927 -0.20502834 -3.8106523 -4.5333943 -10.143442 12.11303 11.571014 12.485762 -2.2570195 -5.78548 0.20222718 2.818962 1.4964585 -1.7206846 -0.11928436 -1.8233727 13.560385 -5.2110023 -2.6836295 -4.035569 -1.6146773 0.93334484 1.9716471 4.1049786 3.5172265 1.4267273 -3.4435365 1.0770715 0.5989346 -9.029173 -9.965497 -3.7135792 4.6728125 -0.46759626 -1.7697412 -4.601189 1.116671 0.66531026 -4.667072 -4.0916023 -4.503224 -1.219341 8.404097 -2.6623693 0.2456771 -0.074562244 3.0501494 7.263827 6.822847 0.025175508 -7.5259433 -3.4267237 8.684149 -8.625227 9.450733 6.490025 -4.14177 4.034211 5.3923707 1.1659881 -11.098061 1.6554362 13.432434 5.7254043 -0.8689901 -1.1891308 8.767575 10.996198 -6.765177 -3.2211878 -6.2738323 4.222799 12.115995 -10.45005 -4.342904 3.1160498 -8.081556 2.4785094 9.499653 -1.8624165 -18.260284 4.2587805 -2.244735 2.819702 9.500993 4.0448103 1.6369699 -8.670856 -5.590152 0.97395366 -4.6461105 -3.1293154 9.204899 -5.494803 13.46764 5.992387 -4.5403776 -2.875724 1.0372999 3.7260985 6.7063065 -3.4902885 -0.3526827 -1.7471609 8.507854 5.2656274 -4.004884 1.5416687 3.8255959 -1.968583 -9.463472 -3.3144238 3.5515747 -2.5222762 -7.135139 7.006225 0.7307082 2.4421358 3.1971216 3.593958 1.5359354 -0.25725067 -6.944407 -2.3124466 4.408036 -3.0671973 -0.51253706 -0.9117861 0.5411853 -8.029859 2.9349287 4.9058566 0.4849057 0.6563157 -1.5726001 -3.4497905 5.3026133 2.9930809 -0.0693683 8.276093 1.1556871 0.55473447 2.722901 1.1100723 -1.2123938 5.023405 3.364761 -3.0659149 1.947355 -5.5160136 -5.168955 2.2839057 -9.896882 -2.5366385 6.1607924 -2.1182435 1.1755637 -5.7933564 6.391833 11.530538 1.7242678 -5.398313 -2.11936 -0.23110083 0.14794192 0.6136799 -0.36010206 -3.9786546 0.004083425 -6.8821244 -4.9902263 -1.1141696 3.7359922 -3.6809983 3.2136273 -0.2622407 -2.2595718 1.5127066 3.5543544 7.071565 4.4295783 -0.75124854 -2.4683788 -3.1646574 3.882902 -6.344731 2.212929 -5.56044 0.7363982 -8.678348 -5.190088 2.8768263 -4.795414 0.8527175 1.7844872 1.138274 1.1818159 1.6565708 3.2646909 -2.135372 0.27970558 10.616413 11.724804 0.5591964 3.6364777 1.9459327 3.119123 -1.89901 -11.212921 -6.8806148 -6.217847 7.3440986 9.8991785 -6.0399575 3.354688 0.0028627366 9.032181 1.0404345 1.2845654 0.6083994 10.7033415 -4.947261 2.5077472 -9.1390705 2.648807 -1.5678488 2.991743 8.378716	Variecolorquinone A is an dihydroxyanthraquinone that is 1,6-dihydroxy-9,10-anthraquinone which is substituted by a methoxy group at position 8, a methyl group at position 3 and a [(2S)-2,3-dihydroxypropoxy]carbonyl group at position 2. Isolated from the fungus Aspergillus variecolor, it exhibits cytotoxic activity. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is a member of phenols, an aromatic ester, an aromatic ether and a dihydroxyanthraquinone.
27476	-1.8054862 5.9332643 0.4494878 -1.7943504 2.944026 -11.521052 -5.5497355 4.972591 5.2247324 3.7075045 3.8941605 -10.2874975 -4.9185696 10.060627 3.9588184 -2.884269 2.944738 -2.521618 -15.505248 6.0106854 -5.9272885 -4.2162566 -10.723386 -2.7003558 -4.613296 0.66668284 -1.6391958 4.1246777 1.1351551 -7.2132907 3.4251733 0.40042707 2.4682276 2.8785472 9.418741 -0.9079476 0.86094457 4.4007387 2.9131556 -3.1127584 -5.504747 1.0836151 -1.3858374 -0.091518745 -4.55787 0.56330085 2.341272 1.4802147 0.89388645 6.1727195 6.0410204 -3.1571617 4.942588 2.8947344 5.1608934 -1.6068857 -2.0150635 -1.4757466 -4.1921363 -3.6698928 1.7695221 -3.6869984 2.530017 1.3012305 -4.720858 -0.25512666 0.9033667 2.0935414 -1.1248593 0.28701052 -0.086856835 0.057280377 -5.145552 1.0347748 -1.6481215 -0.8866458 -6.1346374 5.5874534 2.053591 3.1823676 -1.6342214 -3.372143 -0.1877991 5.2076273 0.6574186 0.1910518 7.138942 1.5359428 4.481323 -5.803553 -1.6173279 -2.5074873 2.2734044 -1.2949572 -1.2375231 -0.6701479 1.8997625 1.1857394 -1.4426764 -0.97037166 0.45969313 0.19907773 -7.30969 2.091491 5.2279186 0.13087791 3.9535599 0.8519662 -0.31617525 6.396469 -3.5390377 0.85970587 -0.7850086 -3.5189118 9.047522 -4.287917 0.1378147 2.3623197 7.970547 6.2058024 6.996536 -1.486413 -9.018346 1.0142695 4.9763317 -8.427496 12.616276 4.8677683 -2.6265306 6.6359773 1.724635 1.8031125 -7.817962 8.682098 13.596206 2.6673968 3.3365815 -1.5829093 9.508399 9.392348 -0.75329614 -1.2029747 5.635608 4.316302 11.603375 -3.9522645 -4.792999 10.837329 -9.883816 0.8782673 8.116424 -0.42596215 -11.054149 1.1047264 -2.2404377 0.8988521 8.97386 6.1883793 8.857794 -4.4568467 -4.9139194 -1.5215031 -9.552619 -2.8210573 2.9218626 -6.35195 17.083185 4.353294 -3.4492276 -1.7479131 2.0671508 -0.29107422 8.49642 -3.869986 2.356227 -1.1174784 3.245737 1.4734514 0.70958596 2.4699993 -1.0510554 0.32837445 -1.011303 -3.5323813 6.2071834 -4.252784 -1.1129068 -1.9974694 -1.6783174 -3.067108 9.59256 -1.3036702 -0.9479139 0.8302698 -2.3334603 2.6770356 -2.4086592 -3.35209 0.9150907 0.89485204 4.386881 -3.5346591 2.4496992 5.7998753 1.5380678 2.054142 1.7368276 -5.57806 3.802405 4.158186 2.1935022 2.8633678 -1.0738761 5.253676 -0.7845101 7.1990523 1.7536721 3.5913987 -0.9124781 -3.5463867 0.58864355 -11.045016 -3.2614253 0.39126486 -4.156316 -4.4941382 -2.5511842 -3.6056437 3.4410946 -2.814371 -0.99886554 3.0375571 0.1745435 0.69667226 -1.1475132 0.5784163 5.40885 0.88209194 -2.9970856 -2.5114696 -0.3125952 -6.266027 -5.4911995 -0.39207825 3.5168366 0.72937584 2.380058 -3.0285983 -3.7763054 -2.235969 5.604819 5.7030582 3.3140907 0.77476424 1.7688738 5.476399 -0.62380475 -9.721893 -4.093751 -2.881134 -3.3346987 -3.0267892 -1.4562981 2.5301085 -1.4359622 -1.7643716 2.1465876 3.3574052 1.6274108 1.6214806 1.2138457 0.98224306 2.6062436 1.3257551 10.802978 2.4009204 3.0504956 -1.9992266 -0.89859474 1.9504141 1.0481621 -3.0007796 -0.6914085 0.31292665 4.3074927 -5.4550242 -3.0931857 -4.143435 3.5638895 -0.46263152 2.6000397 -0.75139695 8.677441 -3.9240527 1.6875019 -6.7901406 -1.3308902 1.0741189 1.203858 1.7052534	1-methyladenosine is a methyladenosine carrying a methyl substituent at position 1. It has a role as a human metabolite. It derives from an adenosine.
86289283	-5.4138618 26.849459 9.996631 -7.881481 -8.390701 -50.014336 1.8147235 -1.1478877 24.574793 9.765279 2.1757226 -11.848536 -24.845665 14.382733 8.691429 -2.0774748 15.521006 -16.250858 -61.19694 31.58139 -16.92773 -40.71011 -29.641682 -14.288244 -20.117342 9.070277 9.411085 18.90789 3.1220853 -16.359644 9.487524 -13.093021 2.9086905 23.83086 42.309196 3.2678854 -12.40956 28.266804 -0.5523535 1.067795 -29.367788 12.783928 1.0684099 -1.5884393 -10.057511 -1.8040028 -4.5195107 20.216154 -10.466362 50.069378 19.651081 -7.50671 21.60911 4.754171 29.512074 6.2907834 -5.4528275 30.702824 -8.69608 -6.7329607 13.470942 -21.767725 5.779299 26.171652 -16.530281 -4.736164 18.13696 9.961754 -0.15765746 -15.561018 -0.8210083 13.362508 -25.0428 7.5223184 0.582165 -12.310799 -35.524117 30.500214 1.0841361 11.282182 -25.948551 -19.391356 -9.179833 9.600991 17.407982 -12.041539 22.286427 8.827945 26.36058 -6.3401575 0.076689154 -5.729432 -4.5161595 7.964857 -3.4001906 -1.0272368 17.57554 5.1280394 -5.218763 -9.433368 26.082788 -5.3433995 -34.246716 -6.807021 22.692755 9.028306 -8.2431555 8.870853 1.7124629 13.476268 -17.450335 10.369881 8.494863 -5.3247213 40.25035 -22.958311 -15.690072 14.415654 26.201006 18.834566 16.993422 11.821143 -33.499466 -9.085179 17.091114 -44.134304 35.52896 27.493982 -31.060938 18.445591 -0.06101809 12.9840975 -36.818695 37.988094 56.6305 6.378989 9.689968 -6.260728 46.16218 31.088512 -19.873407 -2.3866677 9.113027 14.558739 51.925735 -28.244055 -19.030489 39.41553 -26.38668 4.591972 14.978849 14.132027 -27.422966 9.714025 4.354027 16.330507 49.10822 29.17391 44.549103 -12.650558 -42.40969 -2.1405778 -21.242434 -2.047048 10.207149 -7.18179 69.67607 13.132648 -26.715998 1.6521118 16.976553 24.68372 21.700924 -9.795883 -10.927949 5.4009175 40.21673 37.18443 -12.161268 -5.3792434 -25.56009 -1.5498782 -29.28513 6.778589 6.8015146 -4.5424767 7.4162507 -13.770716 14.398216 1.5210917 19.564762 17.521845 7.3490195 13.520495 4.1785374 19.466759 14.50092 4.931523 7.8691163 3.8170612 2.9047878 2.1182876 16.467766 34.17335 16.657784 -3.3999557 -0.8521089 -3.660636 1.029286 19.88787 12.003889 -4.829062 -19.462719 -8.959563 -7.0088863 17.854046 -7.2642183 -0.61966664 16.091335 -11.238674 -2.5877826 -1.1432332 -2.7063897 29.63784 -19.788963 -23.287804 -22.412962 15.761804 5.328789 15.583641 2.9756775 8.617159 5.61014 1.4495659 1.1041057 -1.3917376 25.072433 2.9670463 -36.990993 -22.535542 -5.5083647 -4.0629015 -4.1452956 -4.323532 25.634792 1.0228381 -1.39882 -14.819532 -9.521643 -4.416526 15.881132 9.057605 -15.076889 16.523535 15.894694 16.189024 4.2285995 -35.002644 -12.654027 11.189808 -18.901691 -17.05694 9.06729 -0.5147088 6.504479 -10.832268 19.58455 9.455928 25.509615 -10.794506 4.7334647 4.2328057 -5.638809 2.8793101 40.13133 38.189644 -5.4143496 -16.279373 13.11946 13.611215 -1.1260316 -3.3442771 6.3940616 3.0781825 25.898397 -21.55067 -20.613483 -5.4512687 30.775925 6.5927634 15.346845 -22.326189 49.755623 -9.254392 4.485613 -43.527485 -7.8405113 -14.310364 24.990585 14.058415	Alpha-D-GlcNAc-(1->2)-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo is a branched amino hexasaccharide consisting of a linear chain of a N-acetyl-alpha-D-glucosamine residue, two L-glycero-alpha-D-manno-heptose (Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (Kdo) residue in a (1->2), (->3), (1->5) sequence, to the Hep residue nearest to the Kdo is linked also (1->4) a beta-D-glucose residue, with the Kdo residue also carrying a further Kdo residue linked (2->4). Corresponds to a fragment of an inner core lipooligosaccharide epitope from Neisseria meningitidis. It is an amino hexasaccharide and a glucosamine oligosaccharide.
656846	-1.053293 26.00382 -9.218666 -18.20909 1.6422457 -25.763834 -23.734964 12.849388 -21.161518 7.422686 17.552658 -26.0861 -1.9080769 20.11515 5.3998466 -13.563694 4.7963824 -0.4203055 -30.995962 19.466093 -24.729801 -9.079609 -4.5280814 -27.090399 -2.0317678 -3.394983 4.1060534 22.142113 -7.930546 -19.826614 -4.6269503 -9.813484 0.45547628 14.557859 3.7001426 19.320652 12.793255 11.807934 -5.679975 8.917587 -13.701836 3.6960917 5.5722084 -11.948479 -16.973055 -6.002976 24.151718 -13.160582 -4.286536 12.98197 29.475376 8.586766 12.314871 12.211825 -7.1106815 -4.631954 2.1915925 -15.686964 -18.304432 -5.5049834 3.4774532 -10.58545 5.0130944 12.550807 -2.6114717 12.6086645 3.331212 1.2068042 -7.1888747 10.302912 3.5419114 13.016529 -14.853658 2.3873627 -13.375158 -2.883765 -10.722356 20.657572 22.806183 28.783316 -0.76470995 -13.271789 1.6631349 6.3005548 -2.5061312 -15.925396 9.341414 -2.2669725 34.03479 -4.718959 -11.130159 -22.290838 -3.0679946 2.3143723 0.6498001 13.88578 -1.146984 -2.0979257 -23.202799 7.4608555 -0.65724164 -12.861909 -20.152897 -13.757151 4.6756377 2.7010324 -4.075087 -5.914458 0.3033554 8.979447 -13.234382 -16.39124 -19.22466 -7.8196526 18.660175 -14.442871 9.357424 10.83038 2.4016814 21.748886 9.3649025 -5.441471 -19.461134 -0.4798444 19.630966 -20.354101 20.998882 28.272142 -3.656279 1.3689251 30.995478 -1.0218925 -30.954382 8.597024 22.017956 4.9217896 -10.592341 -15.493071 14.237087 10.341163 -10.32337 -1.4984726 -4.0604343 16.17689 36.83109 -30.179508 -6.3574634 9.227863 -19.33669 7.312541 29.349636 -21.986803 -42.22455 11.556863 -6.8497486 -4.0655303 15.596103 7.7065806 5.7421446 -22.9967 -10.24502 -2.3803012 -14.204596 -13.952847 18.446764 -15.562672 40.33692 10.598762 -10.327206 -5.559575 -5.9815416 0.28125423 23.722855 -2.564615 10.727173 -14.268079 21.603182 6.58872 -25.933638 -15.3612 31.780684 0.108472824 -19.221739 -1.5342692 15.106654 5.1094747 -28.114222 16.355846 1.2172995 11.61236 28.386755 4.1511297 -5.0656233 -10.503048 -18.588766 -9.158657 12.958937 3.659592 0.37315357 -0.30897313 2.9625568 -29.465113 4.0388026 11.574765 3.1424046 2.0795891 4.303256 -6.889013 25.350725 13.69116 -0.44898814 23.805248 6.0987577 6.4471893 16.319336 3.932801 -15.860057 7.0512753 -1.1651621 -10.742774 8.223084 -24.390406 -20.783436 -5.2141833 -35.747192 3.7597418 18.030682 -4.5620127 1.0622876 -3.039033 8.694181 34.01723 4.32672 -11.40333 1.747458 -2.5447948 -2.5336118 2.6387858 1.3728038 -5.378138 2.9867284 -15.262885 -13.269472 -0.43386638 8.083343 -9.879023 11.0191345 0.4353729 -22.37902 8.497501 14.968839 23.46968 18.667747 2.4274654 -18.014421 -3.1734571 20.79937 -13.623619 3.4113965 -18.634325 -0.6695764 -12.433904 -14.777249 9.834514 -16.585653 1.7842989 -3.5828395 1.2842143 9.345055 9.035495 10.412626 -5.642443 5.0502334 27.324532 40.916683 -11.881669 10.4681015 14.223665 -0.21669643 -4.811858 -30.313526 -19.626776 -15.953729 23.807415 20.060781 -6.8101745 11.510751 -3.5736833 14.282599 -4.201708 13.731897 5.0908575 29.446692 -19.491913 5.091647 -28.347015 2.3872595 7.0472045 7.3042574 17.623688	Atorvastatin calcium trihydrate is a hydrate that is the trihydrate form of atorvastatin calcium. It has a role as an environmental contaminant and a xenobiotic. It is a hydrate and a statin (synthetic). It contains an atorvastatin calcium.
7005	-1.706489 2.7566175 -1.2703457 -1.4622779 1.1584275 -4.5816417 -4.1216345 2.044655 -3.1787128 1.612191 3.2172077 -2.553064 0.8290034 4.102908 3.3577304 -0.95402116 1.7243528 0.8105127 -5.104156 2.2260003 -2.718117 -0.59343314 1.0626825 -3.2510755 1.8007734 -1.1211674 -1.1716181 3.7364502 -1.1517493 -2.0026336 -1.6005527 -1.0715561 1.9827455 0.8479361 -0.96511084 2.188604 1.8663601 0.83005434 0.08785863 -0.03320053 -1.7112702 1.780003 1.7711213 -2.438107 -1.0646836 -1.3331171 5.1931033 -2.1007328 -0.5020023 1.8533998 3.597965 0.5156423 1.6068751 1.3583645 -2.747733 -0.61769944 -3.166807 -3.3416576 -3.2124765 0.24530983 -0.79186815 0.51026654 -0.50252473 0.31524113 -1.09139 1.173589 -1.3944184 0.009848706 -1.6438355 2.0372639 0.048275918 1.5514228 -0.35473168 1.0000253 -0.9403415 -1.4382215 -1.9399581 3.8163428 2.9792476 4.0754457 2.0572472 -1.7970203 0.7015778 -0.86168474 -1.8779645 -0.87071514 1.1988639 -2.3618157 3.8977995 -0.68077403 -0.30839917 -5.002127 -0.3874999 0.8939069 0.9371633 0.92938787 -0.91959906 0.22706708 -4.9381576 -0.16516349 -2.4191284 -2.1555963 -2.7596333 -1.4674981 2.473701 0.5359863 0.26081342 -3.190211 1.6174337 -1.138749 -1.4522928 -2.977777 -2.5920746 -1.2209609 4.4696097 -2.7354116 2.5163467 0.14794926 0.1998089 3.3367956 0.27947673 -0.2348025 -3.4689255 -0.6514498 5.3793397 -3.5077262 0.8622761 3.460108 0.12765977 0.13262859 2.68745 0.80287 -4.1016083 -0.47072488 3.5313098 2.7131965 -2.514337 -4.357391 -0.83631724 2.7875502 -1.4786022 -0.07849935 -0.14567013 2.8636665 6.194201 -2.9021177 -0.3474769 -0.02711863 -3.6957548 1.1633886 6.624767 -3.9410038 -7.71447 1.7285622 -1.5782099 0.5988885 1.48118 -0.7733893 -0.4750429 -5.1492753 0.030652605 -0.731754 -1.8601433 -1.731965 3.3960268 -1.1411397 6.1748924 1.9953289 -1.6239667 -3.0623357 -0.7705963 -1.2867193 3.728987 -0.44781482 2.6641507 -2.4028225 2.1778326 -1.0782893 -4.309001 0.12228939 5.5488615 -0.69609374 -3.9255722 -0.80215746 2.3280208 0.20214766 -4.5791874 1.3311274 -2.3425822 0.24513869 4.701544 -2.061599 -0.4453844 -1.6393579 -4.2265463 -1.1557794 2.9322062 -0.2712487 -1.4773846 -0.9275486 1.2045475 -6.828979 1.4598538 1.6107302 0.2938909 0.6188515 0.6316318 -1.3291717 4.4872966 1.8288932 -0.65255326 4.623079 0.27148566 0.87547475 3.0052955 0.6724704 -1.9923482 1.8046125 -0.7294612 -2.5296998 1.717571 -5.49922 -3.2723188 -2.7934585 -4.2854185 0.27858502 4.0550423 -0.7295814 0.8413561 -2.2097502 1.8708153 5.5338206 1.746574 -0.6946502 -2.4061234 -0.38151902 -2.2848442 0.4525105 1.0248797 -1.3901362 0.050825424 -3.035785 -2.16783 0.014782157 -0.4857424 -1.3898121 1.615432 -0.30877236 -3.014021 2.1238594 0.9401391 3.9507537 2.3201299 -0.9949204 -2.6116214 0.15197378 1.826252 -2.782805 0.34269586 -3.7259016 -0.9780272 -1.5298237 -3.9455926 2.4722185 -3.98511 -1.0115831 -1.9178777 0.7273036 0.45401514 3.5176935 2.048791 -1.4110849 0.730565 5.4844894 5.7347994 -2.4161613 2.4157004 3.8544135 0.49405962 -0.59244025 -4.280602 -5.2395105 -2.9483726 4.263773 1.9202858 -2.133332 3.5237281 -0.77585644 3.025932 -0.005292721 0.88192326 1.254875 3.426082 -1.1060432 1.3521793 -1.7886972 1.2720891 -0.4109217 0.83530295 2.1200342	1-naphthol is a naphthol carrying a hydroxy group at position 1. It has a role as a genotoxin and a human xenobiotic metabolite.
90658773	9.491303 25.176918 -0.2376242 -5.798883 2.2464757 -30.57198 -8.360878 12.533221 7.876989 21.026192 20.1094 -19.203115 -2.548087 20.235867 9.2502365 -6.3821173 15.533386 -3.723071 -40.00999 20.895477 -26.858011 -25.02262 -26.585514 -13.470892 -22.866606 7.901551 3.4457414 29.71016 -5.941404 -18.625984 0.04796195 2.4703596 2.188491 19.960009 26.073353 7.3913584 2.9684305 19.485647 -4.168072 2.042016 -15.382907 4.7349553 4.434791 -9.890699 -17.61626 -4.2355933 11.550613 -3.3898914 -4.582963 13.565456 24.805883 -4.5986915 15.879538 9.146132 19.004137 1.8093951 3.789082 3.3869069 -10.139807 -12.441191 11.053179 -16.257181 7.694867 20.837803 -9.402083 -2.8400176 9.281739 7.9048195 6.1497936 2.0209813 -4.6437955 9.729234 -24.825977 7.49721 4.655205 -3.4781144 -18.73966 15.827243 9.378276 11.202121 -8.58429 -10.822366 -2.1617026 14.851232 3.8595796 -10.50477 16.508204 2.4323614 25.824701 -14.220114 -0.7171721 -5.722888 3.7794135 5.3679624 -8.797037 6.3933334 12.61984 -1.7881659 0.19037208 -0.16756538 7.5911345 -0.74461246 -18.990576 -1.4473343 6.8799076 -1.0378375 -5.2262735 -7.8862133 0.101950414 27.612925 -25.88901 -4.984457 -6.748733 -1.6487958 19.738186 -6.621045 -2.982862 -0.06835705 16.548458 17.55129 17.709393 0.49032372 -28.471382 -3.102454 17.741966 -27.612444 35.668262 17.896885 -8.4179125 27.135502 16.475126 4.083181 -24.679169 18.24908 32.16858 3.782688 12.600569 3.7606654 30.205784 22.438366 -6.032124 -4.9939566 4.421165 20.20364 26.075129 -23.931383 -10.954619 26.611662 -25.168808 3.2621024 13.254442 -4.4413996 -28.595825 5.28358 -3.3911462 2.781357 24.052282 21.57656 24.350708 -14.630446 -15.522832 2.7797587 -27.66119 -12.480111 -1.7542466 -14.405124 36.105625 10.54908 -20.189184 -6.381136 4.1862316 12.854206 14.482739 -5.2369204 1.0453001 -10.993517 22.182802 15.728363 -3.6073482 0.3766858 0.7468941 4.5148296 -13.137628 -4.0082974 19.74868 1.7980211 -5.545572 -1.6383866 5.0630445 0.59021014 22.03646 14.611812 9.180624 -11.050621 -3.36492 8.01416 10.21326 -3.425301 -2.0945113 -0.11889155 -4.5004716 -12.534627 16.846136 20.899593 6.302413 11.092186 5.5766554 -4.6699944 13.644149 17.868233 4.050138 5.0850844 -4.1599083 0.323163 4.1613326 14.31238 -5.606096 5.968364 8.762719 -0.67111415 1.8903629 -17.750202 -10.2978945 7.420711 -13.2647295 -16.55972 -6.1043687 2.5219457 2.5479312 1.2106444 -0.036295727 13.921225 -1.3934293 -7.098397 1.6093959 4.956808 18.515057 -3.392642 -2.1897042 -13.647766 0.62241805 -0.5804555 -5.844235 -1.4902154 5.0516076 -5.3185654 1.2331538 -4.313048 -6.1447744 -7.549334 16.258196 9.499289 3.5099492 3.3875027 -4.1889095 14.900189 8.164372 -21.012447 -1.6302465 0.52424634 -9.120319 -6.0669513 -9.593999 0.09319575 -0.44129506 -8.219741 9.517101 0.23139228 10.960335 -6.7370334 -0.10451532 5.04555 6.65353 3.1693087 30.30867 0.82139677 -3.2383635 -13.003049 -2.1720366 -4.82423 -5.649333 -10.714328 -6.891664 4.7824807 12.869434 -16.896683 -10.5802 -5.7419505 15.646908 -2.8375728 13.546449 -5.783584 24.70346 -6.828663 -1.5636733 -23.95951 -0.44247025 5.4069743 6.4259048 10.755906	3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid. It is a conjugate acid of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-).
7886	1.0247346 2.721785 -0.30682072 -0.1491135 4.301769 -2.8300982 0.77595615 1.4788382 -0.5563055 1.8627975 3.9884021 -3.4074962 -0.41011712 6.0186605 1.1773446 -1.9113142 -0.67534983 0.028759345 -8.126282 3.1825416 -1.5018612 -4.73647 -3.2840266 -0.31146187 -4.0042768 2.506917 -1.6353592 3.9771516 -0.85085046 -3.5474358 -0.6012056 -1.1236987 0.32016733 1.2178401 3.926021 2.5821679 -0.06365547 6.573449 0.09890354 0.08392535 -2.4447985 -0.10520929 -3.0698438 -1.3966922 -5.1537986 2.059329 3.6493068 -2.142522 0.7259464 -0.85352516 3.4977689 -2.0431457 3.3218362 -0.9185801 4.3065953 -2.1977592 -0.4745911 -0.12884043 -2.3403764 -3.670722 1.1553304 -3.2277799 3.6296713 4.0623484 -0.20535637 2.145521 -0.3509714 -0.9277837 1.4879186 -1.5553405 -0.60637873 1.8415877 -3.5110717 2.581367 1.9295237 1.9695911 -4.7016697 2.0288866 0.5122544 2.5789423 -0.3397343 -0.34153545 -1.1752166 0.871868 -1.3823886 -0.764272 3.8849998 0.8216918 4.5053024 0.12256362 -2.7144883 -0.19243824 3.0542824 -1.5313843 -2.23571 1.814477 4.3094387 0.049017787 2.4046035 1.4618456 2.9074435 1.672033 -1.0725741 -0.37030256 -4.0152426 -0.2789692 0.47306567 -2.3837278 3.8924425 4.9036374 -4.7862315 -0.70099217 -3.571421 -0.32658452 4.598324 3.4537208 -0.020690832 0.40114218 0.5290741 1.9953234 4.4776306 -0.20082946 -5.552005 1.545968 0.44167954 -8.65841 5.9695325 5.6452894 -0.7375854 4.43315 2.3275747 -1.4493185 -3.0934143 1.9273691 3.6011703 1.7985728 4.0308976 -0.28981164 6.0745006 1.5493605 -2.0148683 2.1854393 0.66133064 1.2211441 6.127634 -3.9149995 0.06705303 5.453751 -4.229401 1.0771058 3.6968124 -0.29791373 -7.591326 0.32464653 -2.8637822 3.7302165 1.9898403 4.2257967 6.1362934 -1.3065169 -1.1029987 3.564984 -4.5205994 -2.0474277 3.7211244 -1.9084815 3.1343088 3.630779 -0.89713466 1.9014437 5.0522766 5.9995723 2.546024 1.3079311 -0.07242989 0.07696161 8.527771 1.1452136 -1.0918654 -2.331591 -0.1481574 0.6373247 -2.5274615 -5.0950837 3.6948528 0.7587694 -2.716391 0.9192869 -0.43146187 0.4069265 5.2062726 5.657847 0.6547066 -2.1450646 -0.035260215 0.7972557 0.5421387 1.6302252 -0.9198972 0.2984395 -2.7608037 -1.7025219 2.2713246 0.18387496 3.2512665 1.1679515 -0.27562773 -0.25238252 2.6064267 3.051813 -0.95677406 0.12065083 -1.1247553 -1.0601227 -1.4702792 1.7624644 -0.7563982 4.25492 4.391527 -0.70759475 -1.8609152 0.16141576 -0.9792703 0.09688788 -2.6646388 -3.8158348 -2.5175576 -0.3051263 1.3960725 -0.014739905 2.9414182 2.9388902 -1.3835192 -0.6678117 0.71092665 -0.299183 2.846541 -0.9998535 -3.0892465 -0.89301085 -0.2829458 0.5493241 0.79246694 -1.4371716 2.5445852 -0.23347755 -1.52135 0.037293866 0.8007938 0.045366526 -0.5149015 3.6845427 1.8246464 1.2224793 0.1810741 0.81865394 0.18752687 -2.5767152 -1.366139 -1.797181 1.1650414 -1.5832875 -0.8581917 -2.1317332 4.832413 -0.104484424 1.7805876 -2.6896515 1.0406926 -0.8571503 -1.4408767 0.9641994 3.3637035 -0.8686619 3.6434486 2.9050956 -0.6635579 -3.2564535 0.20629764 -1.969963 1.627094 -2.7224803 -2.8714404 0.5723591 1.5346879 -1.6894456 3.101682 -0.72508377 0.5355156 -0.66204756 2.7200093 -0.11133749 1.8746006 -2.7614696 2.3365612 -3.2908723 -3.9551032 4.3607235 2.8798785 2.310129	Phosphorylcholine chloride is an organic chloride salt comprising a choline phosphate cation and chloride anion. It contains a phosphocholine and a chloride.
22206	1.0365045 3.1801658 -1.843765 -4.017674 0.30069676 1.602297 -4.904724 2.6726546 -1.8203573 3.656707 7.4239106 -3.1697886 1.2420448 5.9019194 1.7571634 -3.939962 4.152027 -0.33479843 -8.72417 1.6458099 -4.0537806 -2.985685 -0.33626193 -4.087156 -5.1897726 -0.49151564 1.7470815 5.730936 -1.5962102 -2.2229147 1.74222 1.2091218 2.2255461 9.134934 3.726329 5.6645093 2.9187562 1.2059047 1.9575406 -1.9106786 0.70633143 -0.10522097 -2.5107417 -3.2169247 -2.3941703 -1.5533011 5.83637 -3.088056 0.68018275 5.525824 3.2369776 1.4984413 5.4771147 2.8326027 3.6166377 3.6894288 -0.077744156 -0.70788175 -3.376654 -1.8735046 3.5081751 -2.2523427 3.679219 4.077886 -0.9085172 -2.8012624 2.5453577 2.5621881 -1.216864 2.3904965 -0.25706905 0.74002075 -7.37455 0.9108147 -1.2840129 3.5258071 -2.8008282 1.9721802 4.773614 2.8114479 -2.1869433 -0.6069486 1.9069029 3.1278446 -0.51848435 -0.61334825 -0.7691676 0.86676615 5.245805 -2.4347956 -2.9298267 -2.8843307 1.5586627 2.310128 1.1765932 3.22931 0.7534247 2.9830399 1.3704283 3.6848948 0.8138765 -1.1117276 -1.7108965 0.27920356 0.043650262 -0.56966394 -2.052461 2.3276565 0.65289164 5.565616 -6.521789 -3.9752288 -6.1042466 -5.1824837 1.6413063 -1.9922392 1.5446557 3.6991382 0.45252118 5.3897448 3.4181938 -2.854957 -2.5297894 -1.4613581 4.365662 -3.1323946 9.567145 2.018935 -1.8586146 6.524423 3.4724016 -1.8175719 -7.0046635 3.8834653 3.9151382 -0.17654042 -1.4223456 0.8710792 6.1735325 4.0996737 -4.1274543 -5.038805 -1.4819592 4.115497 2.3993046 -6.544602 -5.072224 5.0757146 -8.492699 0.35742417 2.508597 -1.2053341 -7.233116 3.4362152 -1.0380675 -2.1350489 1.5770991 1.6927314 1.8779837 -4.8661785 0.23949051 -1.2054679 -7.378667 -2.74156 1.7024312 -1.2789418 5.092748 5.602274 -1.7685183 -1.6757196 1.207715 -0.5351949 3.058295 -1.4898851 1.5782179 -2.8336415 3.85656 2.2826262 -1.4855648 0.024830848 2.6550949 -1.6834239 1.669162 1.5122533 2.88469 0.0006618649 -1.1864382 2.5451021 0.3229294 -0.59697133 4.3591 -0.40356022 -2.1238418 -2.2590818 2.1764464 0.31076658 -2.9226558 -4.503235 2.306804 -0.87564087 2.6410573 -4.104298 1.7570863 2.723158 -3.8014636 2.6886406 -2.3987057 -0.24171263 5.445522 -0.5887115 -1.1620873 5.5513 4.0634813 4.7143 2.500671 5.3641295 -0.17171997 2.805722 -2.1024323 2.355123 2.4359102 -8.815124 -3.9190435 0.20258884 -5.3776097 -0.4185393 3.591731 -5.9228506 3.5029464 -0.5125781 -2.348463 3.2082298 0.33080786 -3.440002 0.62660694 3.3319628 2.9853237 -0.14206044 3.3294222 0.4459952 1.7725503 -1.4684045 1.5715575 -2.6467204 -0.4339549 2.7729108 3.8690965 -0.026215082 -1.0379632 1.1135764 1.6889857 3.5456378 6.404984 1.2286885 -4.170392 -1.5860773 2.3244207 -1.7222455 1.4010208 -2.2644317 0.10125725 1.5670447 -5.4858074 2.0918732 -1.8589575 0.92837965 -0.2529377 2.3750906 4.179333 2.8134172 0.75674725 -1.1608418 2.9271111 2.463943 6.736338 -6.2124934 1.8162147 1.925067 1.905406 0.762633 -3.9083138 -2.4341764 -0.64292055 3.4571276 3.6425972 0.82127774 0.17263496 -1.7547382 2.255945 -2.328065 2.9800537 0.771438 3.8778372 -4.668162 -0.07306424 -4.2755075 0.34665647 6.912773 -2.5379963 -1.0313798	Terbutylazine is a diamino-1,3,5-triazine that is N-tert-butyl-N'-methyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine.
47491	-1.8496034 6.103075 -4.2733164 -5.027143 2.1266563 -5.3177123 -7.9435863 3.0171309 -1.8138365 2.1732545 9.100156 -6.3569074 1.0393963 7.6188416 3.905496 -4.784264 1.3865162 -0.6229298 -12.549575 5.9396057 -5.5337563 -3.1672037 0.4314029 -5.1280932 -2.5722215 -1.6435759 0.395056 6.399894 -2.983147 -4.2311544 -0.48918787 -0.0619846 2.6977024 8.743811 1.2024367 7.045815 2.373665 3.2777274 2.780111 -2.5331411 -1.1206859 2.7235765 -0.94739634 -3.499313 -4.1028075 -4.0230336 8.388976 -6.3037286 -1.047339 5.776124 6.0650606 1.891452 6.067626 4.941191 1.8226285 2.6029608 -3.282382 -1.4742808 -6.6401668 -2.3097475 2.6268456 0.23886552 1.3824905 2.6416605 -4.760852 0.42162475 0.94103736 3.3256478 -1.0726154 3.9115486 1.8618878 1.5976557 -6.4711823 -1.051763 -4.170733 1.0704379 -6.452979 5.9527864 7.7972393 9.900789 0.16196437 -4.787634 0.5730966 2.3134248 -2.374423 -0.61597764 -3.2683702 0.45300743 7.6235037 -1.9177246 -4.7527523 -5.601174 -0.9559875 4.1414323 0.9833319 2.801614 2.847655 -0.12004717 -4.3107715 2.7465894 -1.7584834 -3.8416307 -6.9424434 -1.0603441 2.0507073 -0.39106044 -0.94747907 -4.778759 0.85841566 4.0130844 -7.757928 -3.8872457 -5.5460725 -4.941815 5.3412104 -3.0325987 5.0214987 4.812821 -1.1776186 7.749922 5.332848 -4.414882 -5.540818 -3.807288 9.481662 -4.7966475 11.994436 1.4981234 -1.4092503 5.024115 5.837826 -0.61490846 -9.181689 6.221659 7.5031204 1.4461043 -0.48156458 -4.4218297 5.4585557 7.2396336 -3.3495526 -3.8974621 -3.1369834 2.8930633 8.29529 -7.10598 -5.3168774 5.1225576 -8.988447 -0.0676904 8.394454 -3.9359238 -8.421357 1.0645235 -0.65209734 -1.3053225 4.8474903 -0.52770513 1.6103977 -8.00096 -1.6745062 -2.145426 -9.052883 -0.9035149 5.091224 -5.877504 10.215415 5.51604 -4.3022814 -2.8595567 1.3875531 -2.211937 7.381552 -1.1554884 3.08018 -3.2593079 5.4238973 1.9074836 -3.3431478 -1.1609287 5.4329543 2.2309024 -1.2603259 -0.012743026 5.066116 1.7164959 -5.8308463 4.8077607 -0.855867 -0.6959504 9.644102 -0.38430697 -0.06744033 -2.2682412 -2.768378 -4.2263594 1.1102672 -3.4455957 0.15676269 -2.878522 2.001127 -10.148766 4.2261596 5.4863744 -0.81315714 4.0328965 -0.57866913 0.39567623 8.443336 4.3469276 -3.8632903 7.963558 3.6564233 5.909921 5.0979147 4.73684 -1.957943 3.2848964 -3.7873034 -0.08521345 2.285216 -11.217964 -8.088252 -1.027087 -5.8641567 -1.1918671 7.49153 -5.6140685 4.163278 -1.9752738 -0.3637884 10.292253 0.11995551 -4.368243 -1.0235966 3.4866135 0.9215753 -0.036325857 0.8139527 1.3615787 1.9811062 -5.007926 -2.4596481 -0.9478842 -2.5515444 -0.17736271 6.8866773 -0.6082418 -3.081084 0.88082194 0.6841487 5.378028 7.3260517 -1.2526435 -7.1731606 -0.031185701 4.040782 -2.9558794 2.8520398 -5.560303 -0.7901716 -2.6160195 -4.9857674 6.01061 -4.571897 -0.8967575 -3.3268313 4.373056 1.3295419 4.4170103 1.6725973 -1.8095767 4.1925616 8.075226 11.068638 -8.366745 4.1345153 3.2758636 1.9153547 -0.3675754 -7.479152 -5.7589197 -3.0155203 7.757903 5.805573 -2.3172314 6.448162 -1.2762151 3.526946 -4.8831983 4.448408 -1.6015645 5.3234425 -4.8002205 0.8383374 -4.3598533 -0.14716958 5.165745 0.25159687 2.4233217	Chlorsulfuron is an N-sulfonylurea that is N-carbamoyl-2-chlorobenzenesulfonamide in which one of the hydrogens attached to the non-sulfonylated nitrogen has been replaced by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. A herbicide used for the control of broadleaf weeds in wheat, barley and oats. It has a role as an agrochemical, a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, a member of monochlorobenzenes and a methoxy-1,3,5-triazine.
24478	-0.87654316 0.83398765 -0.6392428 0.54799926 0.2011193 -2.8155737 0.4311386 0.38141048 0.51747286 0.96181744 2.3036308 -1.9011924 -0.6986675 0.78040534 1.9186122 -1.3568393 -0.19325076 -1.0834402 -3.3188734 2.5880113 -2.5294642 -0.8175902 -1.2244182 -0.79769063 -0.3689874 -0.3327814 -0.29628384 0.5415748 -1.5631964 -0.7147822 -1.1126682 0.510395 -0.13725397 2.5782375 0.93254596 1.0217845 -0.4832864 1.6439972 0.12179275 -1.1063021 -0.7765064 0.024221836 0.90323323 1.2757384 -1.6813565 0.33752227 1.5679423 -0.7258048 -1.3640414 1.993872 0.71576023 0.8226026 1.591001 1.0266674 0.022129223 1.9003735 -2.0957565 1.0030963 -0.56215066 -0.76868653 1.2198526 -0.29141665 0.72042525 0.65912956 -2.030027 0.58138496 -0.006893512 0.2061093 0.3083948 0.41263118 0.5933251 -0.44752663 -0.6067295 -0.08398488 -0.56319547 -1.0938902 -1.9239471 1.7052317 1.7057564 2.0706005 1.2475972 -1.1176742 -0.52287126 1.5250834 -0.23010036 -0.90568846 -1.020417 0.4625225 1.2286876 -0.13163649 0.25269625 -0.62190443 -1.5626131 0.5944944 0.54965216 -0.08648875 2.5793128 -1.3834584 -0.17690258 0.65967894 -1.514879 0.7215029 -1.831456 0.9038171 0.74306643 0.12934323 -0.71383 -0.23071283 0.44588596 0.9101149 -3.5448825 0.35265678 0.8828713 -1.0803523 -0.097678006 0.027546931 0.24617836 0.9321285 -0.8540976 2.6637366 1.3257798 0.35556445 -1.832862 -1.9958756 1.168419 -0.21751048 2.0271862 -0.5473262 -0.2700977 1.4698904 0.695673 -0.96166694 -0.62220055 1.7291847 0.9630148 -0.84910107 2.0568745 -1.2714078 1.1463457 0.7152677 -1.3835934 0.54755735 0.9037348 -0.5287198 2.8446586 0.24678484 -2.1681201 1.6043026 -0.06992341 0.2081029 1.7255259 -1.3709263 0.60546124 -0.95970464 -0.52711153 0.5660508 1.2806935 -0.28157827 1.113501 -0.40243977 -0.28131112 -0.56727326 -2.133931 2.092277 0.5109714 -0.69616634 2.843849 0.2800095 -1.5985463 -0.66990376 1.6125848 0.7376115 1.3465033 -0.07653778 -0.24172431 1.1134243 2.4205012 1.9568799 -0.16207023 0.2517624 -0.98722124 1.8127077 -0.78090876 0.64800036 0.5920072 0.99505466 0.2715774 -0.06809671 0.79164094 -0.15800583 1.7774639 1.7310042 0.96897745 0.9752641 -0.03726765 -0.37397355 2.3562334 0.43272713 0.012669921 -0.24740177 -0.34086886 -2.3113937 2.8173203 1.6513679 0.68930304 0.44715032 -0.5430098 0.3650086 0.60315764 2.0268664 -1.1265265 0.7862165 0.032902434 0.40540853 1.4018792 0.81046075 -0.035981692 0.34848845 -0.9291681 -0.51282704 -0.93070674 -0.995754 -1.0617405 1.0239716 -0.64093804 -1.5076092 -0.04279197 1.1700517 1.0461797 0.4084604 0.7812192 2.0881445 -0.17973688 1.3529968 -0.67127186 -0.066483654 0.65932435 0.40167212 -1.9307184 -0.5629651 0.5517196 -1.4684644 -0.4741924 0.3782633 -0.89902824 0.32236364 1.7074479 -1.5252882 -1.2573688 -0.46929055 -0.088039085 1.2209384 1.5139602 0.8594386 -0.38509306 0.0064079203 0.42210588 -1.7420763 -0.4541129 0.028729951 0.178586 -0.45821807 0.4125115 0.7592976 -0.41626853 -1.7261107 0.8785479 0.6436508 0.65860486 1.2173407 0.13445337 -0.7092586 0.19847202 1.8079588 2.246375 -0.13148585 1.0239708 -0.7456818 1.8269194 -1.3120549 -0.7384186 -1.3059964 -1.0953166 1.482425 3.4317122 -2.1690931 1.3003134 -0.21465582 2.0981789 1.0791259 1.9940357 -2.3016932 2.2470577 -1.3063958 -0.11532708 -1.0592538 -0.42775857 0.15632325 2.6569362 0.17926049	Sulfurothioic S-acid is a thiosulfuric acid. It has a role as a mouse metabolite. It is a conjugate acid of a hydroxidodioxidosulfidosulfate(1-). It is a tautomer of a sulfurothioic O-acid.
70678826	1.8254292 4.168206 0.54405946 -2.92856 -3.6533437 -6.8478622 -2.427495 2.1543148 -2.3830566 3.5458057 6.390746 -3.7681549 2.9395347 -1.984156 0.7150266 -2.441097 1.5360804 -0.586682 -5.6641555 3.53174 -2.629799 -5.11237 -0.8382157 -6.64854 -4.4499974 0.47163126 3.0871964 6.0713153 -3.127963 -5.159822 -3.438967 -2.118954 1.2873939 3.8471308 4.0112934 4.4841084 0.7190343 3.8205533 2.456934 5.2446117 -1.9761568 0.28918907 -0.40261132 -0.71215963 -2.5931304 2.875562 1.0898628 -1.3942144 -3.9001906 -0.41160896 5.606807 0.28837407 0.3669322 3.686667 2.0524821 0.83653885 -0.5797063 1.245646 -0.294233 -1.0947782 1.8062862 -1.0584536 0.5537753 2.296355 -3.3147073 3.3760042 3.3962626 2.522594 3.1023557 -1.6139565 3.9723191 2.405505 -4.272919 -0.4794852 -3.0499725 -3.6096463 -5.3620973 1.8078127 4.470406 2.9655824 -3.3500054 -4.844163 -1.8176101 3.317909 3.0252676 -4.1488953 -5.46984 1.0044277 1.8299712 1.1518049 -0.16823663 -0.055523872 1.5554957 3.734114 -2.3175657 0.04058958 2.6057203 -4.7760835 -3.649691 -0.41182202 2.4916036 -1.0161444 -3.0390182 -3.0206552 -1.7341014 0.16456184 -1.9222653 -1.4872984 1.5023015 1.5400732 -1.5739005 -0.9066457 -4.3912706 -2.0768185 0.8405284 -0.71455497 -2.8414898 4.2065845 1.4497797 4.174239 2.6761622 -1.7599007 0.090739235 -4.3635798 2.1127043 -3.5679872 5.511231 5.0744667 -3.1084063 1.266301 0.18026933 -2.8810108 -6.0384245 3.4781404 2.759289 0.85039735 1.1097 -3.4481807 8.13627 2.255096 2.0234098 0.61543643 -0.7486462 3.9457986 5.434693 -7.3614135 -3.0822978 5.0333486 0.46556294 -0.30216962 -0.71641743 -1.597065 -2.5624645 -0.5689887 2.7856195 0.42944005 3.1257482 1.9560114 3.6605237 -1.6362064 -6.2465696 2.2903538 0.56007993 -1.1093185 1.1230158 -3.6048632 6.0642266 5.810571 -5.0980353 -1.2929041 0.4311843 4.3517733 2.169828 0.5803891 0.77804816 0.13492042 7.300221 3.7134974 -1.9611623 -1.6177213 2.6035883 -3.0852532 -6.9537582 -0.33147398 0.9899729 1.6078708 -6.1386127 1.321178 -0.1448895 0.24407683 4.8608627 4.643457 2.996774 -1.3334103 -1.8282943 2.1384425 7.093625 -0.32154506 1.3850169 0.091404155 -4.4276824 -0.23172301 1.6379387 3.9343505 -1.5754273 -2.517239 3.7428412 -1.7817751 3.3642423 1.762327 -1.0207261 2.8234954 2.3617918 -0.82111025 5.720031 -2.2683747 -2.145742 -3.3637047 2.3400097 0.7825201 0.7093671 3.891788 -5.236185 2.2551646 -3.8726482 2.1331332 1.3044766 1.6826097 -0.47619244 0.5668 1.1353514 4.21726 -1.6476989 -0.40522665 0.5541994 -0.7341372 -0.8472845 -1.2649153 -3.6801553 -1.5596237 0.4988169 -0.98985654 -2.6190124 0.4152891 0.5852125 -2.0362453 0.712473 1.1296387 -4.381898 0.8460658 3.4255304 2.4480245 0.5369893 0.5575155 -2.1877742 -2.165094 4.6699243 -2.482653 0.7604558 -4.203523 1.2612569 -4.421854 -0.83489823 -1.1668789 -2.2864616 1.0079697 4.204155 0.7572576 2.4902642 -1.7885202 -0.97104 0.89681107 4.2357264 5.136907 1.6262178 0.8419406 0.15639126 0.2299294 -0.96220887 -0.63648397 -5.5969386 3.1238797 0.07191892 -0.43396875 0.56632304 -0.5950742 0.6921523 -0.0214632 0.78013897 1.916065 6.035848 -0.80499285 0.5640013 -2.3973186 1.2102317 -1.5364845 0.8896488 -0.19092754 4.4630466 2.45184	4-nitro-6-oxohepta-2,4-dienedioic acid is an oxo dicarboxylic acid that is 6-oxohepta-2,4-dienedioic acid substituted at position 4 by a nitro group. It is a C-nitro compound, an oxo dicarboxylic acid and a ketone. It is a conjugate acid of a 4-nitro-6-oxohepta-2,4-dienedioate.
2336	-3.6821222 4.4421763 -3.0130064 -1.625767 2.130225 -8.100247 -8.61609 4.6714783 -4.745894 3.0096087 5.5139036 -6.1366887 0.70399827 8.40016 6.282243 -2.3060126 3.7747133 1.3268348 -9.743529 3.5486352 -5.862833 -0.41070753 2.1832516 -6.032563 4.105393 -1.0725479 -3.024159 7.3901405 -3.3340595 -4.0590005 -2.8553014 -2.1059556 4.7686853 1.5911713 -1.9945103 3.7498257 2.853154 1.1026586 0.9560647 1.0649754 -1.9728576 3.3485432 2.1501827 -4.998579 -0.31399247 -1.9847525 10.717509 -4.6242843 -1.6172839 2.229134 5.9199133 -0.05450909 3.0327606 3.2535462 -4.1310544 -2.0868447 -6.0820436 -7.0274587 -6.1901684 0.33447868 -1.6804422 2.0513976 -1.8447609 -0.5381992 -3.0867074 2.2410147 -2.5231612 1.1063391 -2.052885 3.1102695 -0.3138328 2.5351415 -0.11844903 1.367935 -2.3386712 -1.3988785 -3.7741246 7.186086 7.259688 8.553694 3.8010874 -3.005859 1.6225152 -2.0544894 -3.1132908 -0.15299967 1.2963439 -3.6087065 6.2748494 -2.3910394 -1.0863585 -8.935557 -1.6087955 1.1241801 1.6645986 1.1892524 -0.85671747 0.1641877 -8.605115 0.65243274 -6.5679617 -4.056862 -4.58312 -1.4866136 4.447206 0.30139434 1.7208483 -7.29417 3.173554 -1.2303072 -3.2431934 -3.824639 -4.4413276 -2.379271 9.319477 -4.508852 4.293538 0.11800961 1.6674271 7.1878867 0.749226 -1.1295273 -5.911773 -1.277418 9.932193 -5.930156 2.2306046 7.608893 -0.32000995 0.7247621 5.1259737 2.3766341 -7.092214 -0.58722717 6.8419223 4.439013 -4.8203645 -8.314263 -2.7126698 6.8172674 -2.6567888 -1.3375208 -0.5231378 5.6586723 10.011675 -3.3962808 -0.24578686 -0.24752215 -7.176166 1.659554 11.958875 -6.7569942 -14.107848 2.1428173 -3.302012 0.4025685 2.1532545 -1.2368151 -1.4801354 -9.467633 0.6352445 -1.66094 -3.7306113 -3.3826835 7.2393913 -2.773788 8.96534 3.1656187 -3.2380543 -5.4263253 -1.7382376 -3.0242357 6.2539105 -1.3789167 4.7865973 -4.1633415 3.30988 -2.3968916 -6.978105 0.25719485 10.865147 -0.8810518 -6.1477523 -1.8033446 4.4135575 0.082484804 -8.683053 2.6502411 -4.2624073 0.26722127 9.545975 -4.908976 -1.5846553 -2.2854702 -7.4178767 -3.1173415 4.000853 -0.22087759 -3.5000596 -2.4410825 3.0624275 -12.79346 1.9598488 2.1327267 0.7783084 3.35553 0.88435465 -3.018703 8.45622 3.5286443 -2.2419097 8.721239 0.4459421 2.6210868 5.9904165 2.7484112 -2.6536074 3.8426473 -2.860815 -3.8759615 2.725682 -11.3001795 -7.1039286 -6.982097 -6.7958145 0.77516454 8.318922 -2.120085 2.9083495 -4.5818405 3.489279 11.467357 2.8251586 -2.3077154 -4.3063955 -0.61759955 -3.018048 1.4143002 3.5795407 -1.4222693 0.40745008 -6.6768155 -3.8679163 0.014930692 -1.5491022 -2.0189981 4.7590213 0.7002349 -6.345044 3.3659601 2.506836 6.151471 5.8770595 -2.6233175 -5.8770895 0.5496849 4.1669946 -4.149398 1.7122803 -8.984382 -1.2545948 -3.0265756 -6.6508083 6.0897274 -8.098184 -0.64167565 -4.114914 0.33736235 1.0047638 6.789694 4.244961 -2.988059 1.0269595 10.744174 12.070457 -4.2960315 4.7114134 7.3407893 0.9555147 -1.4819207 -8.234867 -10.522932 -5.5104375 8.898609 3.040543 -4.720228 5.9848766 -1.5400903 6.116651 -0.48168877 1.0882703 2.1674051 7.030659 -2.4827008 2.5740137 -2.7519922 1.5836524 0.13181952 1.4270592 4.163265	Benzo[a]pyrene is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It has a role as a carcinogenic agent and a mouse metabolite.
12397	1.7417387 2.1657922 1.9409652 -4.9069242 2.083321 -2.084952 -1.745542 3.8426917 -4.352454 2.7939186 3.748816 -6.439511 0.21963239 -2.0787256 -1.3816093 -2.949267 -1.6252613 3.5766947 -5.772155 -0.898504 -3.9393847 -2.417301 0.25890356 -9.501745 -1.2304354 5.6731935 -0.011994254 5.4497104 -4.0185413 -3.5099037 1.1941773 -3.3595178 -0.76794636 3.7248468 4.760303 3.833586 -4.397472 10.341399 -1.9578234 4.8429646 -1.9831493 -7.1443815 -0.035488345 -1.1284891 -6.5011454 0.094417736 -1.8368216 2.5118997 0.4523383 5.0709224 4.031289 2.5500221 3.823487 3.5881069 2.4641042 -5.537485 1.5431459 -1.2458339 0.7236638 -2.347814 -1.978109 -7.562649 0.95970494 8.796928 5.28476 -0.047530867 -1.3735216 -1.412895 1.4557984 -1.7318559 -0.7246752 -2.5175297 -2.5940254 4.3940372 -1.2277874 0.07621138 0.48079216 4.8340497 0.45768183 -0.17071302 -4.478019 -1.0996461 0.33689857 4.6368876 1.4721072 0.30485532 2.7968326 1.7029558 8.659182 -4.1817155 2.0058558 5.0078764 4.061423 -1.6059542 0.9418951 -1.0526508 0.7164834 0.23037893 4.223297 5.9968677 3.6744266 3.8533833 -3.566227 0.2745011 -6.210758 4.486685 2.1275759 2.3409832 2.8268874 6.3193502 -3.462076 4.750196 -5.0968056 -1.8649122 1.3777287 -1.2668078 -0.8925619 2.815415 4.06785 7.0068073 8.299034 3.4519322 -5.6908474 -0.2601597 2.1547716 -9.596496 4.4459257 6.6094766 1.123757 4.0689435 7.9746757 -5.49987 -2.88244 3.0563648 4.5911274 -1.285161 4.011424 2.2548707 9.353649 -0.4216199 -5.852374 1.5306488 0.32532468 3.1018653 7.644708 -9.868591 -4.4508243 7.9797854 -5.649908 1.7979563 2.8056738 -0.21757518 -4.1237426 2.348523 -4.427481 3.017908 4.311679 7.303926 10.38711 -0.005870361 -6.4987617 1.0979308 -4.6362963 -5.247625 5.705325 1.6065265 4.121542 6.7100325 -2.9042401 5.4987435 3.3490334 6.4003305 -1.1116948 0.5154179 -2.1625307 -0.44517678 9.238651 3.6837707 -9.122159 -9.478799 0.14040343 0.9635929 -3.1747983 0.94799274 4.9711514 3.020329 -0.65902257 0.32830882 3.670833 6.0317583 1.2992646 8.837874 -2.7808423 0.70712495 -0.4083762 1.578066 0.14753175 4.8990498 3.9451659 1.5369025 -4.592383 -1.0634686 2.626508 3.122979 1.2777627 -5.8713484 0.21682668 -0.015679345 -0.5553134 0.5063804 -3.284273 -0.71521556 3.9194732 -6.978306 -0.10976979 -1.048027 -5.42021 -0.8326357 5.769409 -3.2850733 -2.8480303 3.745685 -3.5446007 3.6088624 -12.578561 1.246633 -3.673906 -0.019739874 -4.2454996 4.849718 -0.448071 0.9905815 -3.798078 -2.6448674 -0.14190719 0.31555486 7.762777 0.77672476 -2.8697438 1.5053086 -0.9404937 -2.9836915 2.71641 -1.5841682 2.7285147 3.1869311 2.52994 -2.0301492 -2.9694352 5.167044 4.1175485 -1.1413646 -0.79243743 1.617652 1.571279 -2.6532226 3.7413387 -5.6770053 -5.6931133 -3.3550482 0.572085 -3.9964917 -0.8097156 -3.1581974 4.4000936 -0.2254556 1.0768487 -5.347974 5.676365 -1.6067305 -3.800728 -3.2561815 0.80195713 1.4817544 0.5158668 7.9220424 -2.8775291 -3.2893045 5.629397 -3.2174993 -3.8129284 -1.4531107 -2.3365035 -2.282019 6.4784656 2.294687 1.2481233 -0.3524428 4.6198564 4.688738 5.294453 2.0483792 4.156315 0.16224024 2.7593262 -5.7743483 4.1369343 -0.39673156 3.0715659 4.11341	Pentadecan-1-ol is a long-chain fatty alcohol that is pentadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group It is a long-chain primary fatty alcohol and a primary alcohol.
6325241	-3.7113123 2.189855 0.8738897 1.1065146 2.0812645 -12.239057 -0.22583273 0.58386785 3.5295424 6.1986175 2.0558293 -8.152174 -3.5816288 6.32773 5.2324 -4.365064 1.6294456 -4.675467 -18.09272 7.7250605 -7.2829137 -6.4367957 -6.247082 -7.218417 -4.298669 3.2084866 -0.20692626 5.3507676 -6.260214 -5.6804805 -3.8537498 -1.8765132 1.066089 9.296531 8.905193 1.3171427 -7.539216 9.502669 1.6219702 1.2758311 -4.45679 -1.3607101 -1.4808482 6.1328726 -7.1930275 -1.2600139 2.762176 1.6992635 -3.5397973 12.396685 5.211973 0.4666104 9.305979 4.2860503 8.855378 0.8420527 -4.8407736 4.2617626 -2.382755 -3.54713 2.7215362 -7.220248 0.7897592 4.4205413 -5.03623 0.63133806 0.9280417 2.1224654 -0.89143455 -2.2038448 3.2670202 1.598258 -6.27519 1.6553146 -2.4013755 -5.883056 -11.468054 6.191413 2.0736005 4.1826224 -2.8575277 -4.73498 -3.3764536 5.532361 1.0396206 -0.36778146 2.8885183 4.5724854 5.728225 -0.6678545 -1.0213284 1.4330513 -1.7195082 3.4072437 -1.0183747 -3.2598598 8.798034 -1.2850238 0.74871796 1.5315498 1.9101639 3.4239624 -8.610435 2.159305 3.6314976 2.1500757 1.0620751 0.33449212 3.571618 4.9501452 -9.865818 5.139055 -0.8191812 -3.147406 3.983769 -2.3131373 -0.6238809 1.0576179 5.2300406 8.626755 9.194395 0.9049521 -8.110669 -6.3272676 5.5393767 -11.007769 12.001477 3.7054393 -4.2093844 7.6265674 3.6942985 -1.8265547 -2.992765 9.225346 8.311333 -0.81646717 4.8533936 -2.7784464 8.987 6.1930943 -8.646754 1.0757643 4.3284845 3.9315243 18.148954 -2.227134 -5.8000674 9.802088 -9.080081 1.0029352 5.6176367 -2.0828173 -4.477219 0.60888314 -0.22264363 3.9180572 7.531668 5.545121 12.709272 -1.2283092 -10.888383 2.417727 -7.0051293 0.50735885 5.798083 -2.416093 14.311692 5.754471 -5.361477 -0.07284741 5.8334084 7.974495 4.6468887 -1.1064703 -0.7406281 1.1618751 12.831736 9.132955 -2.734747 -4.8781586 -3.4145238 5.7892447 -4.07123 -2.2170043 3.3686378 1.1148996 -1.2576605 -4.323038 5.993411 1.7039647 8.540768 7.7866387 2.1566455 2.9088535 -3.4665475 3.2448153 0.83499825 3.2045417 2.8486452 -1.4394788 -4.2347603 -6.276267 6.9092565 8.597388 2.5481844 -1.64346 -2.6884198 -1.116062 3.0036356 5.4385943 -3.4238672 1.5693283 -2.7167554 -1.809223 -0.4160961 6.270209 -3.1833403 0.8550279 2.9686263 -5.7911873 -4.130584 -1.2392671 -1.998685 5.492252 -8.321843 -6.608587 -3.3887632 0.577559 1.6096332 3.8026094 1.2565327 5.503093 0.5988662 0.24660388 -1.1829319 1.4015596 8.406735 -1.0375139 -8.027862 -3.4883878 0.64048785 -4.7405686 1.4432808 -3.2073884 1.852402 2.3553467 6.2179775 -7.423276 -2.5076575 1.7188863 1.3576103 4.8850546 -1.7432429 4.03277 1.1612887 4.472042 3.1991951 -11.803358 -4.6466393 -0.60919285 -0.6154548 -5.8659196 -0.65909606 -2.2502136 0.9198629 -3.8238435 5.194463 4.979902 7.129274 2.637923 -1.5868907 -2.1651587 2.9673066 8.741028 10.159559 5.4459147 1.3403652 -2.5951588 6.525166 -2.203427 -5.086937 -4.262082 -4.4220476 0.6063685 12.434654 -5.7615113 1.5568683 -1.9054313 10.689073 4.945408 9.907284 -3.410944 10.50272 -1.5799845 2.7747521 -6.863775 -0.24190217 1.1308376 8.229447 2.138863	Omega-[(methylsulfinyl)alkyl]glucosinolate is an alkylglucosinolate resulting from the removal of the proton of the hydrogen sulfate group of any omega-[(methylsulfinyl)alkyl]glucosinolic acid. It is a conjugate base of an omega-[(methylsulfinyl)alkyl]glucosinolic acid.
90659879	3.5901687 5.7771506 2.3589816 -0.120007604 -0.024884883 -8.943818 -0.23121011 2.9518313 4.775441 3.3247228 2.4583244 -2.801744 -3.3394082 4.1261606 1.1592627 -1.6023464 2.1057725 -1.608973 -10.653278 5.1012053 -4.682609 -7.462498 -6.213053 -1.8962178 -6.402149 1.7928681 0.32959628 3.7436342 -0.4636565 -3.153156 -0.6192383 -0.6028831 1.4553434 3.947954 8.484842 0.6856738 -0.49051148 4.600577 -0.67066234 -0.7185051 -6.6114645 2.0182571 0.113742605 -0.43515167 -2.6579611 1.9338137 2.0910676 0.82571733 -1.4049774 4.2873607 5.4720287 -2.8897579 4.6938376 0.9680223 6.6303434 -1.0141786 -1.4580741 1.5804113 -3.824131 -1.5032429 3.4254704 -3.2051828 0.60117453 4.2786436 -0.91825235 -0.42169818 1.8163861 1.8180995 1.3518261 -4.416085 0.10858815 3.0088227 -4.9027185 2.0588753 1.1318946 -1.4556353 -7.1070848 4.70487 -0.09311588 0.6496139 -2.7069309 -4.735319 -1.6788213 -0.22903815 0.2498214 -1.3255117 6.2017426 1.5692544 3.9546084 -1.3238822 -0.47975153 -0.04644239 0.80487084 -0.304767 -2.4250524 0.2169155 6.233656 -0.18924646 1.5031923 -2.2567043 4.0953946 1.1575825 -5.761494 -1.1960448 1.9539528 0.532863 -0.14829662 -1.1324427 2.1551325 3.556298 -4.595392 0.09644216 2.2186377 -0.14920926 7.640806 -2.2921486 -1.9787134 -0.7727479 5.6432343 2.1823792 5.654166 -0.012311384 -8.863157 -0.99052435 2.737319 -8.324155 6.9467115 4.729517 -3.4832876 4.558433 0.8204991 2.0290892 -6.0311933 5.5866075 9.332358 1.7653083 5.974207 -0.63882947 5.794301 5.540522 -0.82678634 0.19849235 0.22931732 2.467826 8.770143 -2.9328277 -2.3694446 8.6996975 -4.8655424 1.692359 4.7452335 2.4633913 -6.3902693 -1.4945511 0.19286492 3.189262 7.8781757 5.6440034 7.066582 -2.0667527 -7.068949 1.1719301 -5.3508015 -1.0219815 0.9138478 -2.9916763 10.561457 3.04064 -6.4152803 -0.61064136 3.91408 5.4781656 3.6145048 -2.0022035 -1.44972 -0.15220793 6.4202313 4.7452855 3.139179 0.92366546 -3.6746092 1.5033623 -4.4132175 -0.5882148 0.50356996 -1.7156082 2.6114597 -4.192895 1.2468679 -0.6301276 2.7398372 4.8017035 1.150151 1.1714159 -1.4527006 3.5457485 1.6299498 -0.142361 -2.0520558 1.0333115 -2.14661 -1.1540384 3.7374904 5.895328 3.714554 1.5215927 -0.3254301 -0.066799834 1.9753586 5.052138 1.5969354 -1.0741706 -4.040971 -0.9865376 -2.7213356 2.491852 0.2912231 0.73625547 3.830404 -1.7987952 -2.0079234 -2.609351 -0.76149416 3.6185303 -1.7096454 -5.788663 -3.8074982 -0.1426218 1.1670318 -0.40116575 0.5237907 1.6400684 1.4927015 1.8042252 -0.9091065 -0.21037772 6.4360976 -1.5045742 -3.1720195 -3.0815375 -0.9669328 -1.2533009 -1.0997031 -0.6842578 5.130561 0.62988263 -0.22864342 -1.0286462 0.46410924 -1.6197697 2.2466226 0.9827817 -1.5282402 1.1350715 2.7080379 4.2423515 -0.03915873 -6.8006654 -3.0370007 0.6583764 -2.445281 -1.0932677 0.9753267 -0.22054902 1.5897913 -2.4829686 2.01769 -0.22638395 3.2119122 -0.42989042 0.261033 2.58456 2.8591063 -3.032528 7.3168225 5.9012723 1.2335651 -6.185695 1.5848885 2.3771195 2.9422514 -3.8801093 -1.6339554 -0.60484403 2.772401 -5.668104 -1.884763 -3.4546227 3.593545 0.8281941 2.1792705 -2.095079 6.9006076 -1.0752493 1.7020891 -5.2627454 -2.2651424 0.36312535 3.198774 3.6039677	2-deoxy-D-glucopyranose 6-phosphate(2-) is an organophosphate oxoanion resulting from the deprotonation of the phosphate OH groups of 2-deoxy-D-glucopyranose 6-phosphate; major species at pH 7.3. It is a conjugate base of a 2-deoxy-D-glucopyranose 6-phosphate.
70678592	3.7583797 18.449518 7.278025 -14.757424 5.6226873 -29.801142 -2.6369824 12.060521 0.30562383 8.982393 10.486452 -22.870108 -7.8293304 2.2378228 0.4024331 -8.56542 0.6535082 3.1474977 -40.492252 9.938785 -19.319391 -22.03145 -9.318749 -30.007668 -14.505171 19.727667 3.827163 19.916647 -9.739975 -16.186794 4.2069297 -10.316111 1.0654706 20.392954 29.369532 11.321478 -13.745635 35.76234 -4.5715995 14.2840185 -16.837494 -15.923484 -5.031026 -4.8577995 -23.781101 0.60718083 -5.7512007 13.116266 -2.7873223 31.186481 21.834242 5.45787 19.883326 11.341213 24.892605 -14.01134 1.2586137 6.622159 -3.7645938 -9.004279 0.7250674 -29.394644 7.286069 30.896364 6.4280753 0.7292485 1.8143417 1.0141764 3.3314884 -9.862726 -0.3932351 1.3725349 -18.361618 16.748562 -3.9241977 -3.3781166 -16.4891 20.793411 1.4001578 5.325203 -20.868973 -12.159114 -2.854576 15.899059 7.640349 -3.5584834 18.295225 9.291663 30.900576 -13.817599 4.2498875 9.581039 10.196172 -0.58065605 1.5958016 -3.7976747 11.885888 2.4087315 11.12391 12.981146 20.267313 11.450186 -22.399548 -2.7932065 -7.2187333 10.797046 2.5380447 8.217401 8.882635 21.37972 -17.258968 14.6167555 -11.511522 -4.350488 16.98327 -11.389963 -7.4210367 12.057818 21.874792 25.339844 30.878086 11.304285 -29.431389 -3.5574012 11.855049 -42.837826 27.73704 29.505466 -9.104498 19.611732 22.578272 -7.7731733 -17.881538 21.700052 33.97438 -2.9226165 14.842987 1.282427 39.59241 8.8638735 -19.713036 2.1309407 5.061032 13.2394705 41.860058 -34.551037 -16.433144 35.32209 -27.359112 5.51875 17.386583 3.4201865 -23.285042 9.238378 -11.192175 13.285073 29.656525 29.707666 44.87117 -6.1982975 -33.492683 5.44099 -21.118196 -14.763474 19.819738 0.38684282 38.471615 21.946686 -17.843452 13.46231 15.470488 29.141954 4.6486945 -2.1058044 -7.9398255 -0.52531123 38.33837 21.492134 -26.823023 -27.655758 -7.944744 4.0611763 -18.219166 4.011398 16.444147 5.3397737 2.4429066 -7.1105084 13.874323 16.705141 10.977333 30.295378 -3.635657 2.3886275 -0.6806431 10.401744 2.4919367 14.895361 9.312126 2.996651 -12.652949 -2.9709873 13.325352 17.960186 10.013401 -14.638369 -1.5618398 2.4058564 2.1027617 10.008198 -3.3484445 -3.9857671 2.8285816 -18.109411 -5.4604506 6.7930083 -17.506533 -0.25877017 23.093388 -13.8343935 -10.054038 6.852932 -8.825657 17.110176 -37.55069 -6.6572127 -18.561266 2.6074886 -9.19328 18.555836 0.20192063 6.4861746 -10.448169 -5.2159657 -0.6512221 -0.23616534 32.158463 0.96185064 -18.950161 -1.9035509 -4.993525 -8.548734 6.0335464 -6.782347 18.074608 9.194134 4.096394 -12.815666 -8.799675 12.393281 14.639828 0.79168105 -6.9976 11.648879 9.02681 2.4818964 10.126296 -28.583904 -19.300467 -2.6433268 -2.8557992 -15.547928 1.0658208 -8.835798 14.3160305 -3.7086985 8.417753 -9.580137 23.562187 -8.939086 -8.982453 -6.1670403 1.8171332 1.7148538 17.314503 35.250153 -10.851405 -17.688133 20.137287 -2.3533194 -5.9421024 -7.2887383 -5.472563 -4.77905 27.688896 -0.79027474 -2.192818 -5.3553476 22.2108 13.23713 19.036415 -1.7640512 27.975588 -3.839967 9.163514 -27.639421 7.03862 -3.332311 17.210615 13.795338	Man-beta1-2-Ins-1-P-Cer(t18:0/24:0) is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(1-).
102033948	4.799794 6.393249 1.5726159 -6.1551604 -2.1806352 -5.4206862 -5.164691 3.1954734 -8.863934 7.1091523 11.148714 -6.3654885 6.0372014 0.40864417 1.3514454 -5.1275134 5.539075 5.189252 -11.176885 2.7944992 -1.3113254 -3.803867 -0.12562492 -10.179733 -5.063594 4.508201 4.2219076 11.708391 -5.7047048 -7.0063004 -1.3968785 -4.508678 -2.4556823 5.316477 11.7328615 7.547954 -0.19615135 8.516456 0.9076319 6.3591824 1.1701214 -6.4540825 -0.7766499 -1.5336123 -7.7212734 3.9514742 -0.6396007 0.98357743 -3.1412826 2.311329 7.426369 5.2070694 5.1807933 6.1797967 1.3597213 -4.7301717 -2.1469886 0.35676938 1.8367211 -4.1947184 0.5984054 -7.667157 -1.073987 10.774738 2.0356886 1.7307884 2.0731726 0.12872757 5.5276294 -7.952145 5.2279263 -0.76013356 -5.5622754 1.3665607 -1.8233001 1.3286572 -4.7428837 7.202084 3.9083257 3.6386807 -4.4359307 -0.42036486 1.4945912 10.099337 2.110456 -1.392216 -3.549975 -0.1942438 9.545068 -6.572743 2.4622808 4.255785 7.524059 -0.54764634 -1.9560401 -0.62427443 -0.39546388 -0.6651756 0.33890224 3.2515428 3.9032881 0.73214823 -5.595727 -1.9605409 -6.715039 5.5924435 -1.1377351 -0.081955485 4.1860805 6.313546 -3.89106 1.3154042 -11.121557 -5.078881 -1.314577 0.9508401 -5.694236 7.696291 5.2941628 9.482019 11.591404 -0.21304382 3.4482977 -0.027567029 7.302769 -16.077126 8.366985 11.1948805 -3.7470534 8.297179 9.202827 -6.517984 -5.1702895 3.2739923 7.108284 -4.0780463 2.742571 0.21719177 12.637114 4.398579 -2.4283493 0.99666256 2.2448387 4.939841 8.215563 -15.53515 -4.963866 8.522767 -6.4199085 -1.1759206 -1.6364251 -1.8352535 -8.932577 2.332169 -0.58399034 0.3809375 0.660602 7.992877 13.591491 -2.8606992 -11.791375 6.200349 -0.588167 -5.1581025 8.174447 -0.20871653 3.536017 10.786133 -4.408325 4.763786 0.31458604 8.426907 -0.29585654 3.986019 -1.7142678 2.4387968 11.804152 3.5213556 -6.6946936 -5.5935755 2.857756 0.7283001 -6.4365606 0.059537068 6.5257363 3.094436 -5.586417 -0.97207797 2.1616595 6.169555 3.1449895 10.855003 1.6186461 -2.567873 2.7820332 5.5695877 7.464535 3.498607 5.9695253 2.2976081 -1.5948126 1.4773734 2.047956 0.7592526 1.2216631 -5.450337 1.9320307 -3.9913874 3.6570752 -1.738119 -2.9731636 3.2013714 7.3213353 -8.694655 5.711643 -4.414896 -1.2048794 -7.009571 6.6228366 -3.18185 -3.007067 10.552742 -6.9450107 4.425966 -14.456044 5.369236 -6.3688536 0.13813627 -4.3456397 4.987888 4.0930114 2.2134655 -1.4765986 -4.8712354 1.633531 -0.7429098 7.567591 -3.8993583 -6.7568917 -6.143248 -3.142616 -1.4290316 1.1410091 -2.412401 -0.1911494 3.8631153 -1.6643808 0.35929957 -4.6419177 9.464502 8.033267 1.2708083 -1.4519576 1.4917186 2.4678419 -5.1048017 9.694204 -2.8636918 -7.4134765 -6.3093314 3.9022765 -6.542245 -3.9473248 -3.8747334 1.1960291 2.88391 7.3635726 -3.6965213 7.3910108 -3.038589 -5.0255265 -2.2752726 1.873347 3.5012348 -2.1783698 10.580234 -1.7498257 1.6694261 5.4662013 -4.68805 -8.349602 6.55192 -3.1303325 0.7065579 5.8746333 6.2111306 1.8799269 -3.001495 6.723859 7.068875 6.1575356 1.6416807 3.3426406 -0.5041082 2.766366 -1.8782804 2.860514 1.5610754 2.9976196 3.4860559	9-oxo-ETE is an oxoicosatetraenoic acid that consists of (5Z,7E,11Z,14Z)-icosatetraenoic acid with the oxo substituent located at position 9. It is an oxoicosatetraenoic acid and an enone. It derives from an arachidonic acid. It is a conjugate acid of a 9-oxo-ETE(1-).
23674757	-1.1750604 1.0165979 -0.28709272 -2.4336662 -1.0640709 -4.8527217 -0.74248564 1.7229087 0.429752 1.063988 4.6903744 -3.4660335 0.6230037 3.7420819 3.9309325 0.170212 2.7084663 0.19133256 -5.9389687 2.4946332 -2.662625 -4.901934 0.60171235 -3.4778414 1.5789987 -0.3247238 0.48730946 4.3033557 -1.4324948 -2.212397 -1.2702419 -2.6089723 2.265461 2.9400907 0.71319985 2.4918444 0.5780566 1.2795011 0.88446 1.08475 -2.1294587 0.38944197 -0.5077971 -3.5063834 1.4201568 0.2626269 4.1914563 -2.039396 0.061208755 4.2290826 4.702202 0.06246519 2.1643171 2.985802 0.27503833 1.7368697 -4.125025 -1.8082393 -1.6033212 -0.44022673 -0.6459608 -2.2465742 -0.8000494 -0.21729079 -0.82299733 -0.69464797 1.608876 0.9228492 -1.204248 2.6485133 3.122311 -0.6874045 -1.6868916 -0.30466592 -3.2522097 -3.2905564 -4.0291367 3.1342359 3.718226 3.3157506 0.36419258 -3.8398492 -1.3004656 -0.6041263 0.5076404 -1.4498203 -1.4129221 0.06421307 3.8885906 -0.18921348 -0.93984103 -2.759942 -1.1296381 1.1304764 0.7033327 1.7207142 2.0779722 0.07849476 -3.7602296 -0.79948175 1.7104166 -4.6679688 -4.647603 -1.4662533 1.8571875 -0.51221263 -1.7147521 -1.9639106 0.850399 -1.358651 -2.3057263 -1.0399573 -0.91927457 0.10471624 4.0713353 -1.6155349 1.104463 -2.12143 1.042308 3.571437 3.1556187 -1.423094 -3.1444278 -2.0480042 3.5749042 -2.564141 3.1767764 3.035215 -2.3023214 0.8420908 0.97090286 1.1630068 -5.202333 -0.64636964 4.986334 3.506813 -0.6021533 -2.58838 3.900848 3.3860924 -2.1739252 -1.5682613 -1.0703155 2.5239758 5.3516526 -3.8827007 -1.0599993 0.6286647 -2.1839876 0.58358216 3.7474167 -1.2394205 -8.009687 0.7422317 -0.95941204 1.8470957 4.6003146 0.02709353 -0.899572 -2.8944242 -2.1570728 0.58883685 -0.13193072 -1.7632275 3.825809 -3.9911335 6.8998585 2.1628683 -2.3236544 -2.2956564 -0.22106126 0.41392797 3.3646903 -0.70833826 1.0983484 -0.2727454 2.0778098 1.8516121 -0.8549227 1.2594777 2.7908723 -1.4432728 -5.622484 -1.3600518 1.1117177 -2.4860954 -3.7547603 2.170317 -0.09453548 2.0618267 3.6855063 0.97665477 0.85643286 1.0145278 -5.332621 0.4182778 3.4004898 -1.3293136 -1.0013784 -1.9995979 -0.57878697 -4.37478 1.9554495 3.3946984 -1.7177179 -1.203553 1.0940049 -0.6457546 3.1245708 2.133765 -1.4532026 3.0685887 -0.39856455 -0.7183633 2.9350436 -0.82290536 -2.1153047 1.4297305 0.61583084 -1.4966838 1.900641 -3.0176706 -3.050913 0.6260135 -3.824672 -1.4531997 3.024833 -0.877938 -0.066530906 -2.9078262 2.398396 4.37314 0.015454087 -0.3776725 -1.7434429 0.033484757 -1.1200237 -0.3932996 0.16656166 -1.9104149 1.4551356 -2.6373315 -3.063776 0.005926892 1.8312856 -1.3829154 1.5854343 1.1353868 -0.88310736 1.2352599 2.0038013 4.109268 1.0234332 1.4946012 -2.2401702 -0.35836014 0.8642992 -3.5529134 1.5306029 -2.0702634 0.6032383 -2.9929438 -1.9769504 1.2219348 -3.934584 0.30097342 0.046962813 1.5510458 1.732047 1.9444046 2.3873541 -0.6231854 1.5436139 7.6110926 4.07281 -1.4499159 3.68786 2.6363823 0.3926735 -0.14770058 -4.1287436 -2.9423215 -2.641838 1.4810042 4.4258585 -3.6094074 1.6196152 -0.41712028 2.801474 0.82310027 2.9291656 0.59502137 3.4274793 -1.1298379 0.40450794 -3.2148056 1.3398271 -1.7325441 3.4749503 1.4265127	Sodium gallate is an organic sodium salt resulting from the replacement of the proton from the carboxy group of gallic acid by a sodium ion. It has a role as an antineoplastic agent, an antioxidant, an apoptosis inducer, an astringent, a cyclooxygenase 2 inhibitor, a human xenobiotic metabolite and an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It contains a gallate.
72193690	19.029491 45.038147 -10.360131 1.8375776 8.226341 -52.35975 -10.1832 33.045033 32.45183 14.136379 23.619238 -34.28883 -4.015299 54.86319 6.6843505 -7.649883 25.198792 0.21468493 -79.39897 41.95604 -25.0998 -34.863834 -38.516384 -16.663359 -28.132847 -2.653218 -5.955452 37.791767 -10.367331 -32.92409 -0.38053194 4.0739446 14.405895 26.081266 41.612595 8.090015 9.773866 26.67496 -8.334286 -17.090702 -17.215113 24.667671 4.4544315 -17.014486 -28.00439 -0.58843935 15.725947 -0.3268715 5.473693 13.65539 35.857258 -19.960575 17.619074 18.812489 22.595533 -17.732643 -15.012964 -17.721468 -31.532478 -13.328632 9.197589 -6.395942 12.75078 30.27597 -20.80368 0.14777294 3.5450892 19.378397 14.230699 -3.6229758 6.8238754 13.563613 -32.830933 15.602686 -1.9640634 -1.7011989 -43.659725 36.68558 21.423494 22.931122 -14.256108 -30.278885 11.190999 14.112068 -12.085288 -8.574754 35.725967 10.43841 35.5549 -30.457449 -11.477545 -5.1603494 9.785825 5.9986687 -17.985022 4.114184 28.100494 -11.032225 0.87432754 -9.067731 4.0118737 -1.6132295 -44.116398 -5.9598217 25.52417 0.6591059 13.916399 -21.99488 4.5589914 37.80102 -28.13493 -7.681241 -3.4192069 -3.8237083 43.826855 -12.995792 0.67220104 -4.223362 32.203735 22.381182 31.594666 -4.9024463 -61.023064 -9.440622 33.213932 -49.64381 57.663204 25.991724 -5.7814593 36.405437 22.287842 9.944706 -49.105705 42.51694 69.75427 6.272896 34.760452 6.8251047 32.60475 51.460335 6.6235948 -8.388509 2.6253872 19.674604 67.455185 -16.78167 -15.108804 59.219933 -39.407627 7.636517 42.16558 5.2215037 -66.17062 -7.510581 -12.532543 18.651072 50.168175 37.135674 33.599556 -26.13375 -32.250614 -9.722111 -67.07101 -7.150718 11.513054 -31.924244 79.633865 25.35522 -33.918655 -15.105839 18.221937 6.731065 36.64902 -16.182522 3.6269174 -11.888682 44.449608 20.212845 15.838729 23.309082 -3.7565017 6.0130916 -14.730957 -8.726852 26.904795 -11.039374 -2.401558 -13.431001 3.7652876 -13.161354 32.894196 8.493315 5.0476747 -4.5834985 -14.98703 25.229532 -0.18983018 -16.445974 -16.447145 4.668867 -6.721801 -27.66774 17.974691 27.339077 27.221928 17.799112 7.101987 -25.894745 19.305862 28.316326 17.076763 11.83874 -14.152709 19.865456 -4.736249 20.753956 4.566232 18.88533 5.084238 -20.733156 -12.691823 -46.698986 -19.754276 7.1343865 -27.848993 -32.32666 -16.408796 -15.205946 11.457293 -18.734911 8.69732 27.841873 6.359705 6.568619 -18.697882 0.8823461 30.987976 -0.360762 -8.797878 -16.437124 6.3254905 -27.004314 -19.925396 -1.2500687 14.2319355 -11.552456 12.374285 -14.257807 -8.807304 -4.6257367 20.588614 25.090527 10.832931 -1.5165013 -1.092745 27.986662 -1.6283053 -49.3214 -15.080676 -6.750347 -12.918106 -8.894615 -17.5538 10.032236 -5.4271045 -17.644379 7.3771696 1.3519329 2.283525 4.734794 10.257607 13.106555 16.053703 -14.968025 50.935043 12.78636 13.289701 -25.74558 -0.020630196 6.601721 4.9945307 -33.07652 -18.579123 10.767326 15.072937 -40.736595 -6.888006 -17.161694 20.28559 -5.775204 -1.4757843 -20.914932 52.670704 -15.9691725 5.260165 -31.837357 -14.307336 3.688219 0.9366654 19.058517	5'-CCTTTC-3 is a single-stranded DNA oligonucleotide comprised of three deoxycytidine and three thymidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-T-T-T-C.
15415	1.8714695 5.634684 1.550664 -2.733956 -0.8734278 -4.552718 -2.523367 -0.6878948 -1.7841384 3.0705018 7.579135 -5.0795956 3.353806 2.9857082 -0.63170373 -2.1664283 2.1998825 0.026187882 -8.678963 5.593171 -2.3015018 -1.6841581 -0.44006792 -3.7339377 -5.2472563 -1.7440658 -0.87386113 6.6263556 -3.6866462 -4.6499605 0.10486889 -2.2435472 -2.9277568 5.6975303 5.1350636 1.726455 -2.4001386 5.6194386 2.2002513 2.0844822 -1.5813857 3.6435196 -2.1241906 -2.7926643 -3.791757 -3.5945508 1.5972333 -1.46048 -0.7727525 2.6903522 7.3056927 -0.93841225 0.9860985 3.0889087 4.4308977 -1.4142072 1.374273 -1.8357415 -3.5904408 -1.6968242 -2.174161 -5.426811 0.5818913 9.493653 -0.68831855 1.9849991 1.8300474 -0.27489924 3.5138924 2.6898658 -1.4567027 1.391702 -5.70329 3.1502273 -1.6946312 0.663584 -6.91595 4.285446 -0.09102024 4.3809643 -5.0658603 -0.79863304 -1.5612288 3.3803387 0.95807 -2.1568913 0.057165295 2.32289 8.752976 -2.169231 -2.1960528 2.069926 1.8995225 4.1044407 -1.1981221 1.2897735 4.98901 -1.2624435 4.354319 0.08402909 2.5349152 0.67121315 -2.145766 -1.2523072 -5.2443905 0.13883919 1.1322057 -5.220509 -2.1342072 8.062526 -3.0157762 -3.0794332 -6.841461 0.4586872 0.07615569 2.1531057 -0.83041584 2.3416843 2.7120194 -0.25930718 3.4778595 -0.21907048 -3.4923573 -2.1108 2.8744383 -7.6315055 8.878311 4.203639 0.8759103 5.251704 6.004171 -0.63474965 -5.214854 7.3499756 4.3397584 1.2170037 0.9132312 3.4165382 6.721263 3.410713 -2.088237 0.97298 -4.3334265 0.5328451 7.6534066 -8.188517 -1.0211815 5.2188444 -2.6405509 2.7209687 1.1593146 1.3976071 -5.7129903 1.8971653 -0.5949268 3.1598666 3.1757734 5.9682527 7.901805 -3.6814945 -9.199712 1.0063454 -4.4151835 -2.6928477 2.2458577 -3.7067077 9.776612 7.170683 -7.5840096 2.2120328 4.0859785 6.5465703 1.4103835 3.4786232 -0.69703275 -2.0848706 9.663162 5.473559 -3.1564562 -5.0176725 1.523845 1.2599819 -3.3315852 -0.24215259 3.1149547 0.7081015 -3.9782116 1.5899414 1.8629262 1.6704427 1.9918699 5.889932 2.7962651 -2.9139242 1.0157804 -0.8012914 3.153854 0.16672474 0.9976092 0.70597863 -4.8532376 -1.5443423 1.797148 5.3753853 0.8784599 0.389428 1.0026097 2.2493937 3.4471726 5.1020184 -2.4494715 -1.5607936 1.8939704 -1.6997449 0.23618788 3.7445192 -3.5740342 0.8178253 6.2219677 1.8103111 -1.2279544 1.8040181 -2.9877331 3.5353687 -9.041245 0.92394394 -0.97309667 1.3698477 -1.7360312 0.28958684 5.051461 5.2187085 -2.627242 -5.5924544 1.2747049 3.944101 4.6425347 -1.8738167 -2.6801343 -1.0873868 1.2172213 2.2684746 3.551463 -2.136856 0.2851337 -2.4585707 1.8551087 -1.6715983 -1.9640942 -0.1375098 1.4637471 0.46555668 1.4341652 -3.1986048 0.267408 0.37647524 1.0198355 -3.0369322 0.3403204 0.111411385 1.1857455 -2.1177707 -4.0331025 -3.7344525 4.5296617 -0.10856037 0.2066629 0.4057337 3.02262 -0.8325108 0.27345443 -2.6335766 5.404928 1.7952158 5.696112 0.15472598 -0.23442914 -3.3600628 3.3505635 -1.4940722 -3.2546556 -2.4068537 -5.5348763 3.7265673 4.4291964 2.4316924 5.1644516 -3.4960332 0.7108621 -0.5415602 6.157226 1.7662315 4.529426 -3.5203362 3.2506886 -4.3052244 -1.9871638 1.7214721 0.50701725 4.272624	Diethyl 2-[(dimethoxyphosphoryl)thio]succinate is a diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphoryl)thio group. It is a diester, an ethyl ester and an organic thiophosphate.
10850	3.9124534 7.9876776 3.3818398 -8.731532 1.0524042 -6.913236 -5.716419 6.803434 -6.3523316 4.1661587 8.607098 -8.862033 2.883078 -5.371394 -3.2645419 -5.9223723 0.71670735 6.7258835 -11.9377775 -0.86505234 -6.462147 -3.5759056 2.3436747 -13.766163 -3.0073924 5.781444 0.289454 10.035384 -8.148093 -8.905236 0.992378 -7.480091 -3.1526315 7.479379 7.917828 6.113559 -5.146901 15.939749 -0.556317 9.492656 -4.2702446 -7.593804 -0.9392935 -6.2181773 -12.7508545 -0.8933864 -2.8330004 5.4972644 -1.0734313 8.670458 9.965114 4.795255 6.331522 7.2945414 6.2524476 -7.1992316 3.2539499 -3.09476 -1.5392137 -3.0178864 -2.82558 -13.192474 2.0146286 15.552407 5.364725 2.0986197 1.215239 -2.6575217 7.631977 0.09442486 -0.5014155 -0.20024782 -8.382487 6.8746815 -3.779563 -0.30845022 -4.303416 8.034708 2.0354333 3.5362248 -7.9184523 -2.5838053 -0.76213056 8.770805 3.6290228 -0.29352486 4.4150877 6.303089 15.476591 -8.381095 3.6501 7.2623463 5.7427607 0.5468399 0.56930774 -0.33296052 5.2685375 -1.3562511 8.266329 6.4766097 6.404024 3.978717 -5.967107 -1.4909014 -12.783858 5.076956 2.317589 -1.6179968 1.4172986 12.08226 -4.593251 3.7775035 -10.919424 -1.8843496 0.50571364 1.7986436 -2.423736 5.3309684 7.474084 8.792128 13.243804 2.6169555 -6.8708744 -2.7395198 5.2553563 -18.091705 10.822709 13.914984 3.8862493 9.651416 14.232848 -6.6955476 -6.6261625 7.874347 10.466799 -0.7513205 3.56319 5.261106 17.389566 2.6757565 -8.241236 0.42798194 -2.3237848 5.254819 14.18454 -19.650675 -5.09339 12.571023 -9.5343075 3.2338877 3.6399686 1.6474946 -9.51866 2.958224 -5.6972013 3.9417157 9.156553 13.772583 19.980848 -3.0551193 -16.02166 2.1592414 -7.4961047 -9.934545 8.633811 -0.7872724 10.368198 11.577353 -9.254142 9.668628 7.660057 12.149198 -2.3600945 3.2684953 -3.6199195 -0.8896487 17.94365 8.250822 -14.671196 -15.878981 2.8967829 1.2403471 -7.1904635 3.3865118 8.784323 5.264289 -3.3637402 3.048694 5.403307 10.06019 2.7026372 17.192003 -1.0322835 -0.32194686 -0.2559187 -1.164809 4.090334 9.5497675 4.925265 2.4983666 -9.666305 -1.720814 3.953195 6.693485 1.3797296 -6.6578345 1.9399829 1.9440168 0.14116193 4.2559047 -6.551898 -1.8842888 6.8455143 -10.81249 0.7628238 0.7656683 -8.350075 -4.329919 12.642385 -2.3011303 -4.135653 8.713554 -8.849735 7.858539 -22.900864 3.8317769 -5.941569 2.6585834 -8.774195 6.479889 3.3307335 3.5594969 -7.223584 -9.718966 2.782373 3.3289068 16.396791 -0.40662283 -6.844866 0.14243542 -0.18688299 -1.1523927 4.7727737 -2.8855355 3.8511457 1.3580263 3.8443756 -1.7152697 -4.6637197 8.399649 8.049911 -0.95587176 -2.8035183 -0.845705 2.754902 -3.5782163 8.355235 -8.388523 -6.6721644 -5.0077186 4.254617 -7.8443155 -0.5401119 -6.6792855 8.630697 0.1098827 -1.1548597 -6.62541 9.321773 -4.931886 -5.3570943 -4.9207606 4.516946 4.512386 3.3998842 13.837709 -5.619177 -6.485304 8.870916 -3.3749673 -6.5513144 -0.60905975 -3.6026018 -1.7631193 11.285341 6.169161 3.6748316 -5.6050816 7.8188124 5.459665 12.988469 3.8463836 10.629104 -1.9007008 5.8327713 -10.977125 5.566309 -1.09799 4.9411616 7.6007447	Trioctanoin is a triglyceride obtained by acylation of the three hydroxy groups of glycerol by octanoic acid. Used as an alternative energy source to glucose for patients with mild to moderate Alzheimer's disease. It has a role as an anticonvulsant and a plant metabolite. It is a triglyceride and an octanoate ester.
92136159	10.8725815 21.564482 8.17987 -13.880864 8.520844 -26.618206 -6.863524 20.605507 -0.02285418 15.980586 22.459965 -19.79805 0.5225095 4.1309123 4.314699 -14.278242 3.3296678 4.9137316 -36.934208 10.279807 -24.736135 -19.807964 -17.219332 -27.88794 -18.727345 14.787614 4.891886 24.252192 -13.488287 -18.722805 -0.1357869 -6.1664686 1.4986445 19.540123 25.080393 12.999984 -0.6138792 30.315422 -2.0734546 11.170474 -14.534397 -9.809199 -4.499414 -9.474004 -24.314962 1.4059235 5.2487564 1.8075249 -4.6882052 11.55774 28.050957 2.1935945 17.997892 14.709311 21.501759 -12.812949 3.6801386 -3.1674225 -7.701451 -14.1485195 3.7574263 -20.010828 8.59546 23.349047 3.8966494 -0.03754047 5.9999113 0.40667692 8.133061 -1.8628191 0.478769 3.9460404 -22.506723 12.436752 -3.9465804 3.0950048 -18.696888 12.176484 7.4764414 6.6618056 -14.48047 -11.816314 -0.6466783 13.766335 4.200849 -2.4497998 14.227846 10.187088 25.401108 -13.980197 -1.2968628 5.8098435 11.810557 1.0746316 -7.388726 -1.6740022 15.669052 -2.2325728 10.293873 11.362027 14.435487 12.970602 -14.200538 -1.1142497 -10.692631 2.6463888 3.486325 -0.93926644 11.6835 28.737413 -21.9029 1.5810373 -18.82882 -4.654434 16.635191 -0.73995584 -5.032779 3.7426705 19.61518 21.373533 30.05793 0.07782593 -29.022348 -1.0058683 15.3490095 -36.46273 33.130745 24.490635 -0.832995 25.519346 22.228506 -8.149227 -19.818733 21.158978 29.034962 -0.93126357 13.285239 1.782129 36.132305 14.177429 -6.1047487 -4.4732246 4.8108997 19.90223 34.843266 -34.93949 -9.328215 35.53721 -28.333174 2.8656747 16.728024 1.1729169 -26.564995 3.8129692 -10.397786 7.803583 20.6734 28.432343 34.152252 -10.618169 -20.791737 5.3575706 -24.33941 -16.991993 16.91616 -9.908858 29.489767 20.721327 -21.41501 5.448719 10.10419 19.7677 8.479375 -6.0130877 -0.880551 -7.441105 33.879364 12.719657 -9.960756 -16.921864 2.5705955 0.9454072 -10.604572 -2.5050793 17.347023 4.4646626 -4.9303403 -2.8574703 7.884196 7.7782593 15.388866 23.31265 -0.86259705 -3.1606178 -7.597014 6.514834 3.5204792 1.9358792 2.5765643 0.31754297 -14.798966 -11.213799 13.672566 19.405144 3.795041 -4.251282 3.7776546 -3.2731366 13.08764 12.2870865 -2.6821654 2.2721522 5.9752107 -5.38619 -0.16110829 8.410403 -10.076656 5.141689 19.758595 -3.6186757 -5.5070605 -2.2165666 -13.850315 10.679946 -31.920038 -7.6221747 -8.278604 -1.3938823 -4.5749135 5.326504 -2.2678494 14.769013 -10.147873 -10.288685 1.7359154 1.6376804 27.57512 -5.059284 -5.3869734 -3.258501 6.0620604 -3.9014819 1.8520408 -9.543388 14.701754 3.7134235 5.730283 -8.239487 -6.8805847 7.1032333 18.391169 5.9344916 4.929079 2.0095294 -1.4061062 5.0348444 10.289884 -25.8242 -11.23726 -8.795821 0.2616044 -12.570387 -3.739496 -7.4482183 11.490259 -3.9933438 6.8518767 -2.6232076 16.501343 -8.572293 -5.396656 1.9073614 15.142662 1.727276 20.18726 14.992105 -4.015876 -16.011427 7.821661 -0.9268059 -2.5685778 -7.637019 -12.5946 -2.0194395 20.194729 -3.661777 1.3314179 -8.170977 12.78727 1.5078421 22.993813 3.3602445 18.106054 -5.4624147 7.5289583 -21.388817 2.4636502 8.686487 9.164679 11.817699	(2E)-tricosenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtaned by deprotonation of phosphate and diphosphate functions of (2E)-tricosenoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (2E)-tricosenoyl-CoA.
6102829	-1.1073644 12.542268 -0.41522694 1.9117575 2.6245 -21.80164 1.6673473 5.6691484 12.498662 4.074803 3.4372194 -7.8720326 -7.1136427 11.833384 2.8175466 -2.1675475 6.13021 -4.1725454 -26.433943 13.678447 -10.06175 -15.774367 -13.370644 -4.918992 -9.878905 1.2041595 -0.7200087 8.976683 -1.4514748 -9.295301 0.61079323 -0.5586795 4.7274327 9.753037 17.644907 2.1114957 -0.59456015 9.378933 -0.3926164 -2.6481602 -8.539003 7.681615 -2.2771964 -3.967234 -9.367173 -0.7715624 2.2802575 3.7724216 -0.06312367 12.398175 12.580789 -4.0002503 8.034648 4.7959867 14.018756 -3.2805982 -4.4597135 2.3425066 -8.0566025 -4.508088 3.3998203 -4.7203946 5.818058 8.43556 -7.6841393 2.330154 4.017448 5.49839 3.6993265 -4.268755 3.1108005 6.6673446 -16.249615 5.3460774 -0.560876 -3.7493067 -18.185146 11.914628 2.6753063 5.6394334 -9.249783 -9.800005 -2.4967132 4.0815516 1.0276021 -3.7024028 11.295161 3.7629476 10.116001 -6.8996487 -3.6307511 -1.8515244 3.1404448 4.5217767 -6.573453 -0.8598732 10.97811 -1.460767 3.2452784 -2.8522007 9.0059 2.3654442 -15.180661 -1.5345964 8.0711 0.16984217 1.8324035 -2.1042473 1.9987096 11.826879 -10.971591 -0.94726086 -1.8864042 -1.0219066 16.338417 -6.6901684 -0.7878288 1.7872317 11.185886 8.06806 10.278852 0.6810154 -18.73388 -2.9671817 9.069853 -17.969248 22.189125 10.295401 -7.4199715 13.287616 4.8581595 4.9562483 -16.814465 17.253654 25.679728 1.8848461 9.478668 -0.4497702 17.372177 16.596312 -1.3233066 -3.1664786 2.18447 7.410538 23.923378 -7.606399 -5.807532 21.580091 -14.955582 1.8450286 12.1182165 3.319794 -18.45776 2.0850115 -1.6263307 5.612184 19.571003 11.572066 17.325026 -8.593789 -14.003919 0.6732731 -17.736822 -2.1839328 5.6015697 -8.124974 29.096987 8.448835 -12.8244505 -2.9768941 8.835724 10.263516 10.626752 -4.1637197 -1.7597218 -3.4364974 16.957613 9.527545 1.9674273 1.960294 -7.6075425 0.48437956 -9.060134 -1.7425106 6.1069403 -4.2733803 1.0432968 -6.5933313 3.205357 -4.8413544 10.898347 6.1855206 5.342517 1.425999 -2.486506 7.869873 3.8896742 -2.7643216 -3.4476616 0.41645503 -5.024794 -7.28302 8.096923 13.688807 7.768399 4.1603413 0.24646609 -2.5852969 4.477816 9.112287 4.156591 -0.13167313 -5.2336264 1.9774518 -2.8318481 8.473124 -0.92322266 4.32653 5.843569 -4.4463053 -4.3697314 -8.263075 -4.078756 6.4455557 -6.880906 -10.638739 -9.638893 -0.824483 2.8999457 -0.2957142 -0.12004997 6.358262 0.59852034 2.3771465 -5.21921 -0.8796663 11.17149 -1.7607294 -9.82544 -6.3183136 0.74677163 -4.1089044 -4.5138965 -3.1984165 8.3124275 -1.2657737 2.5374196 -6.5840807 -1.783405 -3.0868413 7.675735 5.346039 -0.85563445 5.7723694 2.7935972 10.445308 -0.15406758 -16.425674 -5.0091877 2.950308 -6.176692 -3.8965414 -2.5973215 -1.0455817 1.953272 -4.586124 5.97958 4.0171475 6.7869053 -2.215525 2.0567951 1.7666323 4.704012 -3.5587158 15.755181 10.998353 -0.47982508 -9.4001665 3.1711557 6.002089 0.9314919 -7.5034075 -2.6310797 1.8329653 7.584883 -11.8164425 -3.858055 -5.816174 9.955788 0.5395668 4.248892 -9.324473 16.974245 -6.000712 2.5979867 -13.012002 -5.364282 -0.93787336 5.404178 6.100302	UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine is a UDP-amino sugar having 4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine as the amino sugar component. It derives from a beta-L-altrose. It is a conjugate acid of an UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine(1-).
6914821	-1.3624884 4.21045 -0.94745016 -7.9193063 -3.677897 -6.9306726 -3.2704296 0.8095417 -4.5582104 -0.25513828 6.7509174 -8.068604 2.3274932 3.2245927 0.25507426 -2.6817179 -1.3054875 -1.7154497 -7.7514896 4.235915 -7.8150826 -2.7032714 0.19801833 -6.124119 -3.7164764 -1.7235287 2.1081676 7.79812 -3.110888 -5.897561 2.5341358 -3.5555549 -1.4715734 6.5301757 4.1753726 6.050458 0.6169131 1.5657643 -1.6014129 4.5835915 -1.0251396 1.5135697 -1.578996 -4.8113337 -5.933074 -3.7435126 5.874664 -0.84183073 0.15085608 6.1517563 7.940157 1.8420904 0.5387826 2.8617363 2.3518057 -1.098512 3.8747377 -1.1425453 -2.324269 -1.7384114 -1.9352751 -3.9523156 3.9500306 5.3273883 -4.1533084 3.7205882 4.1311564 3.6380422 -0.40013218 0.16434488 -1.6517234 7.296322 -7.5133185 -1.2005156 -4.004917 -0.3830043 -6.839245 3.0106366 4.2944446 9.4659605 -2.7682855 -1.2369334 -1.7956643 4.2143874 2.1062868 -4.145227 0.94878745 1.3553296 9.49514 -1.7313677 -3.7278767 -4.325044 -1.3467519 4.389444 -0.34406573 4.9103665 1.760129 2.665494 -5.871524 1.8435708 0.51457393 -2.8376873 -3.15817 -2.2514927 1.2094201 -3.0115726 -4.035999 -3.2104 -1.7419374 4.8647933 -4.6083584 -7.4824414 -7.283835 0.14079176 2.5675337 -1.7504673 3.1741462 4.9368434 0.030076265 4.7413125 1.4503436 -0.8480401 -2.6087584 -0.4461335 5.7104144 -8.167174 9.96366 8.677856 0.56512374 1.6879121 9.374471 0.2178404 -9.134241 4.3485374 3.178217 -0.31164908 -4.095745 -0.86943144 7.348995 1.6140974 -3.718799 -2.9669914 -2.4216328 2.2896779 7.9298086 -10.896443 -1.2835302 2.3949122 -5.596745 -0.95359486 2.0807254 -4.206405 -9.47556 4.712533 0.66990286 -3.198232 1.1858906 1.901682 3.5713613 -6.911722 -3.4545128 -0.9805318 -3.0497653 -6.1971674 1.2521528 -3.0550168 9.567422 5.1530604 -3.7824965 -1.0936122 -1.9595537 4.4697957 2.343544 2.7549152 -0.80141324 -5.5963345 6.971389 6.49841 -9.01441 -8.398441 6.567463 0.3641253 -2.5962143 3.484617 3.5650725 1.945427 -5.5896235 4.957598 0.6873232 5.041043 6.2282076 3.6776297 1.1497345 -6.192753 -0.49048603 -4.214546 3.5420074 1.9077773 1.3898203 0.010010429 -1.1678543 -3.3777065 2.0272088 5.0894837 -1.2481691 0.39578372 4.1427817 0.8794265 5.546915 2.86359 1.2025464 -0.25448683 -0.546803 2.1322653 0.49850997 5.3955817 -4.2224827 3.7685995 1.9160887 0.25661516 0.9727674 -3.6437542 -6.050745 -1.1441301 -8.788608 1.7599851 2.617616 1.2897143 -4.1968503 2.7590637 4.059861 8.569848 -4.4805384 -4.921013 3.9574685 1.5678087 0.96649915 0.62073135 -0.2824562 0.56048936 0.96078277 1.8662952 0.99925387 -1.1603501 0.59637773 -2.0848572 -0.0805034 -0.27495828 -5.471268 1.4144334 3.6531382 4.1272655 2.7045977 0.5362327 -3.9118607 0.14271414 3.88911 0.050255086 2.2127926 -0.33763885 0.29818124 -1.5285162 -4.16668 3.3990173 -1.5177965 2.391339 -0.10629371 3.1508517 3.125881 -0.31141478 1.0255818 -3.7163777 -0.20318735 4.3598084 8.93027 -5.281701 2.9819257 4.2251325 -0.58891 -1.012409 -7.107203 -1.2612963 -3.6312158 8.110733 5.8022175 0.67343515 0.5927026 0.32682782 3.4684377 -1.7836258 6.708086 0.9437109 6.830551 -8.0804 -2.543027 -8.818316 -2.5099986 1.3138229 0.46162727 2.4490542	Isopropyl (3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl)carbamate is a carbamate ester that is valinamide in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-(p-tolyl)ethyl group and the alpha-amino group has been converted to the corresponding isopropyl carbamate. It is a carbamate ester, a valine derivative and an amino acid amide.
53355791	6.3007355 6.8862586 -3.8538268 -6.9346685 -6.017388 -0.7690965 -5.7469473 5.574185 -1.101296 13.062143 4.9182005 -8.946852 1.5435047 10.238395 1.605818 -3.0396562 15.155391 -3.478125 -10.123265 2.251485 -4.1778884 -12.97147 -10.8189125 -6.4178505 -8.914695 3.5395699 2.8063486 19.187334 -2.4392822 -7.949765 -0.97697496 -0.83420026 -3.2708137 6.7737017 10.695895 -0.1564705 -3.4006271 10.1747265 -3.709458 2.1664107 -3.7300467 1.3640937 12.137425 -5.1857314 -5.8870955 -4.5855923 -0.28532422 -1.4060066 -1.5512123 7.817471 8.0354185 -5.6184673 7.4869223 4.72741 7.338847 6.60701 0.6973862 4.953906 0.058629394 -0.029135644 7.42076 -8.315915 -3.1459837 15.107148 -1.9201956 -0.09169795 3.5884695 2.7882023 7.4897423 -1.9190571 -0.14779362 5.0466323 -11.756967 -0.48507622 2.7007225 -4.723849 -6.671038 7.948424 6.071971 5.2967315 -8.076475 -2.7722936 -0.30713993 9.606902 3.93127 -3.470251 5.5746727 -1.5002078 14.791204 -6.4588695 0.22750449 6.535939 2.0326521 4.553348 -2.608087 2.1034636 4.6039166 -0.7659523 -1.9710035 -1.4578354 5.859848 -10.763513 -11.741187 -2.1778302 -1.2851044 4.634198 -6.439598 -9.42396 -0.08267288 12.83167 -6.573425 2.8011687 -5.5598154 0.50252193 2.1082685 -5.1554213 1.3545742 -2.3793063 6.7356215 11.480115 4.741082 2.1114151 -1.6027656 -3.4460566 5.109614 -15.400664 9.82567 3.5447645 -2.2560487 11.573893 7.527843 -2.5664327 -13.676155 5.4509516 13.04262 3.8105912 2.9829907 7.861528 19.538237 9.627935 -9.438985 -2.025622 -3.276066 8.500617 5.6766477 -19.145214 -4.7800274 6.5321164 -13.331058 4.0773697 -6.1042128 -1.020684 -13.999846 4.232334 5.511322 -1.4722133 8.545943 14.499789 13.739304 -7.207958 -11.891 4.928971 -5.507885 -11.255608 -7.916435 -1.0246954 8.022605 7.2201285 -8.740289 1.9148154 0.117262155 6.4602942 -0.056408297 3.468986 -3.445292 -6.7058253 6.5731583 11.465178 -3.0736916 -2.647705 3.7043118 4.870906 -6.508431 -1.7042797 10.762045 -0.15528813 -13.169026 3.7932713 4.459981 5.5784597 10.524262 12.352698 2.93105 -4.2618403 0.45079455 -0.52182376 9.099976 2.3228533 5.049022 4.186557 -4.3321624 -4.3986545 7.684583 11.248418 -4.241164 -3.532146 4.9508505 -0.23987646 4.1297927 8.162343 -1.0251312 4.585254 -1.9057101 -12.442549 4.8498135 0.3241344 -4.3099303 -6.619869 8.024973 1.7921714 4.069151 5.014711 -8.512462 7.3423505 -12.897004 -1.5491476 -3.81013 4.8988194 -2.8858097 4.931715 0.63976866 0.84037113 2.355609 -13.971312 4.336796 6.8055806 11.015254 -2.9401033 -1.8850229 -10.749818 -0.14701192 4.299652 -2.2786143 -0.9722024 -5.3570075 -4.0207458 0.7276784 3.1450675 -2.4792304 -2.1721902 5.174687 4.638743 -5.6322074 1.4943947 2.3238602 6.593495 10.91376 -7.318416 0.14878003 -3.0703485 -5.20626 -4.8043675 -6.2119927 -5.0930266 -5.3691072 0.9576435 2.5325668 -2.8017313 4.249217 -6.013076 -8.062155 1.3960873 1.806383 8.998053 4.2033563 -4.164279 -3.769402 2.0033665 0.047677428 -6.4289145 -15.284462 -1.3093743 -3.5114577 -1.3121294 1.9865469 -7.672903 -8.332808 -3.7644038 11.453313 3.6074836 8.202748 -0.26713577 15.421407 5.2417855 -3.737014 -16.362389 6.6301117 -0.34212428 3.1533778 10.381733	Lansic acid 3-ethyl ester is a triterpenoid that is the 3-ethyl ester of lansic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a triterpenoid, an ethyl ester and a dicarboxylic acid monoester. It derives from a lansic acid.
64746	-3.0330615 9.184021 0.5750743 -8.022112 -0.68893707 -14.776279 -10.240025 4.714376 -9.661285 2.5949924 10.507949 -9.676734 1.8112177 7.954275 4.786944 -4.0016937 -2.6439004 -0.6348403 -12.442013 7.4006953 -12.82823 -3.373373 -1.0230384 -12.773662 -1.3778284 -0.9523227 -1.7598951 10.982223 -3.7095068 -8.963956 -3.060581 -5.2242756 3.348123 3.5695794 -1.2007071 6.996897 4.1700773 4.315722 -2.335481 5.4583035 -8.159122 4.1500344 3.8231983 -6.536914 -3.9069371 -6.062011 12.316145 -5.604297 -2.4912097 4.3141136 16.117659 2.2384892 4.4882984 3.3448377 -2.7376957 -1.7537793 -2.5891032 -7.605064 -9.767053 1.0944976 -2.9832025 -0.39907968 -1.8678952 3.5383732 -1.0106876 5.437189 -0.21761726 -2.807005 -0.9388548 3.9025993 0.58654 9.193258 -6.3104577 1.8283153 -7.8661575 -2.7891772 -8.030204 9.071979 5.2540474 11.732223 4.140639 -6.3710823 0.9988154 -1.3266592 -3.3108468 -6.196512 2.0001676 -1.8836775 12.297792 1.1477195 -3.7606773 -13.574755 -2.529304 3.975476 0.8938899 3.6141467 0.41919148 -0.6072633 -12.926303 0.04074709 -2.512751 -5.2788243 -8.130236 -4.921851 2.3225183 1.4697095 -0.3694499 -10.01328 1.2767215 2.7010784 -2.1034672 -12.048512 -9.39879 -2.2101767 9.8049965 -5.6036434 7.820528 2.0753891 1.963027 6.066321 3.206536 -3.3006701 -8.581585 -2.8929508 12.932808 -12.158299 8.5167265 12.351851 1.4588162 -3.414413 10.442457 0.27635363 -12.991767 2.0362892 7.9346495 7.6222854 -5.8458557 -10.037673 1.5250143 2.8361325 -5.138355 0.9493495 -0.50566113 7.3296967 20.26135 -12.398692 0.8971984 0.47337905 -5.9334946 3.9629889 14.237984 -9.863064 -20.716787 2.112799 0.5600301 0.48148423 6.190511 -1.4970522 1.5862354 -11.99231 -2.21947 -0.82553935 -4.691068 -6.41199 6.940853 -6.715172 16.928925 6.7306023 -5.518754 -6.0960407 -1.602494 -1.7186298 9.405043 -0.5883634 6.8301277 -9.9172 7.8488216 -0.49416995 -11.995011 -4.9009337 14.033652 1.5933877 -10.006782 -1.3687006 6.014958 0.96138436 -13.640104 6.4941664 -3.3033016 2.08274 12.86358 -1.8886243 0.0068710037 -5.853234 -11.353239 -5.68127 7.073024 2.109371 -2.1937032 -1.9207027 -1.8824728 -13.719524 4.6503215 6.397139 0.7935686 -0.41888076 1.1471226 -2.0783153 10.385713 5.721649 -3.4335542 8.096441 0.34173238 5.060366 9.043825 2.8835049 -8.188757 5.852209 0.43029237 -5.0379624 6.314621 -13.61514 -12.596146 -6.189901 -15.37606 0.43744606 11.517751 -2.561285 -1.693154 -2.4139693 4.575169 18.53156 2.1775534 -5.1679564 -2.4942966 -2.0928323 -3.607047 -0.7810365 1.9507332 -0.52529335 1.3239858 -5.7744374 -3.5056677 -0.17933863 -0.3740789 -5.395781 3.7041032 0.7564466 -9.903403 4.087766 1.8855336 12.526321 7.562143 -1.0862249 -10.172901 0.56083685 6.208275 -7.818532 3.3208294 -7.581135 -2.7517571 -3.8035457 -7.6472034 3.9947677 -10.370756 -1.1220704 -5.071448 3.1224656 3.0992312 6.0050926 4.432803 -5.52457 3.1441548 16.035877 20.5528 -7.823988 8.285917 7.93428 -1.4977188 -2.7767847 -12.847466 -14.847018 -12.962647 11.228237 8.457477 -2.9008052 8.443559 -2.7436461 7.922596 -1.6224507 8.180504 5.0448895 12.11841 -7.649136 1.858881 -8.622275 -2.1582804 1.040021 2.9437513 7.2223554	Fenoprofen calcium (anhydrous) is the anhydrous form of the calcium salt of fenprofen. The dihydrate form is used as a non-steroidal anti-inflammatory drug for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It has a role as a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains a fenoprofen(1-).
70698146	-3.7351024 1.4432895 -2.4692636 -2.5157993 -1.4436493 -8.097084 -6.2541766 0.028551698 -0.5263224 2.5987275 8.896776 -9.131723 1.5089725 14.658148 8.230001 -0.50727016 5.5432115 -0.761083 -13.537787 4.755534 -0.65544677 -5.74463 -1.8680947 -7.674982 -2.1829112 -0.7376307 -0.45749924 13.111658 -0.6416428 -1.3107979 3.9574335 -2.8056836 5.9137907 4.853943 3.3569133 3.0222769 0.7218851 3.0530005 -0.19815741 -5.7929206 -1.4828992 3.0440838 -0.30050302 -7.7133827 3.3190696 -7.625152 7.344612 -6.3266134 2.9364464 8.097561 7.054709 -5.01859 6.3722224 5.946477 2.197004 3.2856255 -7.377719 -2.8640792 -4.64329 -2.779313 -1.9223368 -3.0709305 -4.64978 7.6416903 -0.8745943 -3.8925197 3.6566186 1.1386988 1.8196771 2.6270387 2.8529556 -0.23941676 -2.230326 2.0910068 -0.73674667 -3.5411737 -10.715259 12.654947 9.166859 4.205766 -1.3079854 -3.6759472 -0.62623996 0.57621646 2.3158174 -2.9668856 -1.2111201 -6.416119 12.276164 -3.2172089 -2.2506747 -3.9500337 2.0630255 -0.48185313 0.39944422 1.8068353 3.1727827 1.3827688 -1.9930884 -2.252145 2.5646813 -9.615371 -9.477368 -3.5956511 4.7074904 5.4018245 -0.5490386 -6.9347014 3.5433447 1.5757047 -3.7899647 -1.2836751 -5.3143806 -2.17748 8.184009 -6.7523966 0.047511138 0.5824852 4.862285 7.813489 5.7816057 1.8359642 -0.5503305 -0.16840875 8.999243 -13.264081 8.2695675 6.8308187 -6.250259 4.2092476 2.5566483 1.497936 -11.668295 3.0246644 12.794794 6.4645796 0.06346596 -0.23819995 7.7850795 9.698825 -5.492963 -1.6219783 -2.3413854 5.0589213 9.258551 -11.948208 -1.3344965 -0.25399974 -9.823038 2.4125826 4.1787844 -2.264676 -15.925452 4.570237 -0.854118 2.4476442 8.326233 1.6939775 4.225729 -9.587041 -9.225399 0.86816067 -1.501546 -5.2947583 7.5712852 -2.4063153 10.610343 8.546618 -4.8456883 -4.7110133 1.5909524 5.282721 6.4178805 -1.0351791 -0.2879436 -3.2309442 5.795169 6.174382 -5.328185 2.5132878 2.3818305 0.33520442 -10.163762 -4.533046 5.863508 -2.2474592 -5.3176613 1.3877785 1.3457836 2.2587414 2.5872097 -0.2510182 1.8441663 0.8085946 -4.1528845 0.11667979 5.0000486 -4.1590204 1.2000959 1.3472793 4.200113 -5.4538426 3.2550433 4.9061136 0.65279084 -1.81034 -1.7990317 -3.1922922 3.3960004 2.3549592 -3.1389494 4.3125606 0.7370188 -5.67536 4.4175024 3.4222016 2.1665254 3.0341425 -0.435998 -2.5548599 5.140689 -7.504662 -7.5807066 0.47950324 -7.775128 -2.5033782 4.6410575 -2.272956 0.92768586 -2.800766 5.244853 7.9444466 2.4659986 -3.1079342 -0.60331655 1.0095198 -2.5257692 0.5810268 -3.307415 -4.4566 -0.2674391 -5.284993 -4.824001 -0.9408828 1.0310972 -0.6570549 3.8276734 -0.3573871 -4.174345 0.3201211 0.86120355 7.571827 4.076151 2.756499 -3.3065422 -1.5787377 3.4440591 -8.037745 -0.91641295 -5.2016582 -3.0269945 -7.3194675 -5.4922686 3.2204957 -8.938412 1.3910633 -1.7081189 2.848925 1.443812 5.519942 1.1416116 -6.266632 1.545959 10.151453 10.383963 -2.9988053 4.377296 6.6061034 3.0136857 -0.3989729 -14.1496105 -3.2687573 -8.552423 7.9339056 7.267238 -6.028147 1.9141393 -0.8769076 9.958804 1.897979 1.8356651 1.5642089 10.3989525 -1.8298305 2.5623374 -6.786886 1.4733794 -3.6002488 1.9950938 6.815092	Kanzonol P is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 9, methoxy groups at position 1 and 3 and a prenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of phenols and an aromatic ether. It derives from a (6aR,11aR)-pterocarpan.
6451057	-3.6497436 1.3784673 -2.7178779 -2.8915367 -2.148627 -5.239191 -5.361105 -0.37348998 0.008115128 -0.19819571 8.812456 -10.593141 1.6031181 17.558594 6.495539 -0.42934132 6.222146 -1.0426466 -14.408696 7.7414684 -1.1608084 -3.3261392 3.048401 -6.535959 -1.5390567 -2.0281007 -2.201004 11.765619 -1.3867501 -2.355631 3.8869395 -2.1420124 5.475612 6.8532104 1.6504827 6.989754 -0.09505688 3.3848448 1.3962934 -2.0936263 0.56997764 3.991694 -3.3603458 -10.485357 3.6230094 -6.811721 7.90443 -7.0750318 4.612458 5.838003 6.509196 -4.7396817 4.0778513 6.976563 0.3407312 1.1119182 -3.9489083 -5.3572974 -4.7812247 -2.8175755 -3.7925053 -1.3184214 -4.0340276 4.365061 -0.8583995 -3.4960608 1.0053174 0.99611604 0.63664603 5.0041814 2.899224 -0.21454558 -2.9213912 0.50656503 -2.7673676 -2.5441272 -8.92087 9.445473 11.221189 9.568562 -1.2108451 -5.794578 -0.8767895 0.97230846 1.9829905 -2.8356028 -3.6849687 -4.538375 11.345638 -2.7988873 -5.029892 -2.7774253 2.9666986 0.15378693 3.1022027 5.2281895 3.775361 1.111673 -0.45615488 -0.3426602 0.71347886 -10.036831 -7.3389573 -4.2738194 0.6776122 3.8209546 0.9406072 -9.646607 3.195512 2.5254235 -3.798587 -1.9242424 -7.189977 -1.8774294 6.52829 -2.264245 4.155267 1.4313006 1.5222605 3.5747025 5.116557 -0.20748238 -3.0828557 -1.4332216 7.3083158 -10.847786 8.735731 2.521885 -5.9400005 4.495677 5.199008 0.08570591 -12.547729 3.7703722 9.519879 5.0575438 -0.0047855526 -0.88645005 6.198157 9.16789 -6.0259356 -2.4539216 -7.1824365 2.4837527 10.08813 -9.418635 -2.2595744 2.4282591 -5.4896054 2.702233 5.278469 -2.389442 -16.569056 3.5016782 -2.133282 2.9668486 7.088766 0.47823238 2.308938 -7.757196 -6.802246 -0.32124364 -3.9188874 -2.4109628 9.920062 -4.7963867 8.300664 10.080565 -4.489966 -1.9488704 3.7414787 3.295011 6.7309966 -2.1860633 3.619182 -3.1003075 5.580738 5.158907 -4.5296164 -0.095099896 6.1676254 0.28920156 -4.187978 -3.849279 4.4333415 -4.0699925 -9.065175 4.8754706 0.5072457 2.7073336 2.6069028 -1.5416285 1.7062075 -1.7709517 -5.0860343 -1.6846633 0.6805706 -6.3708067 1.0156823 -0.8575314 1.6719992 -4.691523 3.774313 3.0067527 -0.15290101 -0.35190484 -2.7061875 -1.390892 4.8255525 4.59375 -5.012071 6.135637 1.0296589 0.5242331 5.0729904 0.6445395 -0.7585441 6.972118 1.621685 -1.2200143 4.945498 -7.026623 -7.0321655 1.5139792 -8.330383 -2.2633715 9.272258 -3.2816942 2.169866 -5.412488 5.9336624 11.725378 -0.9684589 -4.477966 -0.38543347 0.7584801 -2.7059484 0.17723462 -0.7390133 -0.10708916 1.478798 -4.05003 -1.882414 -1.393766 0.69714487 -1.582147 4.958633 0.794434 -3.14722 1.6718973 -2.4232492 5.280714 8.370104 -1.2382772 -4.3394184 -1.3175409 1.1424946 -5.967485 3.3365853 -6.004127 -2.3524165 -5.0381503 -4.1996937 3.3918667 -6.4515476 1.5289146 -3.0813377 1.6112854 -1.2416668 3.8593957 3.6436162 -5.245392 3.5180266 9.42168 9.276849 -6.1189666 4.939749 6.1279573 2.8605323 -2.0405462 -11.829704 -6.2882495 -11.405794 7.034909 5.766201 -4.8525457 6.2500134 0.7747728 4.792866 -2.4792852 1.8920987 1.242855 9.275809 -7.2133055 2.1315992 -5.34112 -0.8544466 1.0902897 1.8659408 6.854661	Metrafenone is a member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by methoxy groups at positions 2, 3, and 4 and by a methyl group at position 6, while the other is substituted at positions 2, 3, and 6 by methyl, bromine, and methoxy groups, respectively. A fungicide with protectant and curative properties, it is used for the control of powdery mildew in cereals and grape vines. It has a role as an antifungal agrochemical. It is a member of benzophenones, an aromatic ether, an organobromine compound and an aryl phenyl ketone fungicide.
5312763	1.2310847 3.4745922 1.4810832 -5.7046447 0.13193536 -3.627694 -1.8032839 4.0566225 -4.195052 3.9957104 3.7858126 -5.9276648 1.0333186 -1.3194922 -0.5715019 -3.6222057 0.9056256 4.3615165 -7.3551183 0.51387745 -2.8841755 -2.7415857 -0.68884075 -10.150931 -2.300864 5.8552504 1.0626248 7.6861887 -4.4370174 -4.7175846 0.07825905 -3.6262572 -0.1391518 4.9219074 6.740203 5.1349835 -3.4189255 10.614952 -1.6310885 5.520563 -1.4456613 -6.502521 -0.29348433 -1.2267609 -7.988688 1.5491539 -1.4840784 2.8543808 -1.1780876 5.017 4.6716676 3.0874982 5.082782 4.673462 2.6443048 -5.407204 0.16282868 -0.3271588 1.1995212 -3.3380249 -0.8457644 -7.7488465 0.5141441 9.272324 3.3442757 0.19077116 0.05001632 -0.7924339 2.9582834 -3.4011126 1.4346784 -0.61299217 -3.2584352 3.7439964 -1.6967263 -0.09359868 -1.196646 5.513217 1.8938904 0.79737043 -4.687586 -1.7469709 0.47437683 5.4764795 1.6241062 -0.17770965 1.0185778 2.2767107 8.831977 -5.140939 1.311903 4.4708004 5.734218 -1.0299423 0.07655193 -1.5578438 0.421036 -0.123129964 2.782697 4.8525233 3.5677435 2.9452593 -4.927757 -1.2316502 -6.290997 4.3572226 0.47542477 1.6928043 3.975375 6.098286 -3.8013992 4.082279 -7.000196 -2.4522338 0.30650672 -1.0466231 -1.9299057 3.7989733 3.7253654 8.517758 8.982408 2.936996 -3.636012 0.009934351 3.3048365 -11.680995 5.604029 8.612285 -1.4746677 5.249536 8.334806 -5.8071947 -3.1626282 2.3087935 5.882545 -2.2124622 3.2778914 1.6538413 11.725105 0.8596889 -5.5118833 1.479001 1.3820993 4.3996572 8.325166 -12.383887 -4.97311 8.459072 -7.3384376 1.107092 2.1121185 -1.299767 -6.5042057 2.4192169 -3.3291574 3.2332687 4.6617155 7.929987 12.237472 -0.95908487 -9.320835 2.4501848 -3.7206733 -5.3685007 5.8092346 0.445613 4.847094 7.6362996 -3.5770555 5.669377 2.9033792 5.631729 0.058796182 0.94903725 -1.8357706 -0.17175223 10.545029 3.919244 -8.79274 -8.270375 0.862836 0.18738233 -4.3007708 1.1669407 5.762108 3.7060568 -1.9259589 -0.106457986 3.6794052 6.313302 2.7541988 9.827003 -1.6113573 -0.51221764 -0.3339465 2.987091 2.5138383 5.0627203 4.585245 1.2807544 -5.1105804 0.011097655 3.072986 3.305061 1.2854981 -6.209769 0.7260089 -0.64522177 1.0662955 0.17851967 -2.6846309 1.2020562 3.7604089 -8.268565 2.1193175 -2.8676448 -5.031586 -2.2782123 7.3763027 -3.3895347 -2.8948207 5.903915 -4.7972317 4.858849 -13.675632 1.8652096 -4.3414817 1.3851814 -4.3704667 5.1111746 0.7879588 1.1241673 -3.8041003 -2.9764967 0.11878436 0.22461325 8.585345 -0.15936932 -4.3031135 -0.71389115 -1.4570423 -2.6362243 1.265057 -1.6634701 2.2623801 2.5309298 1.1176424 -1.576633 -3.7573035 6.717116 6.3149385 -0.91445917 -1.3262513 2.1657145 1.8731457 -3.2697113 6.3501534 -6.0484014 -6.040836 -4.0044713 1.0487778 -5.652849 -1.2604604 -2.5143945 3.1352894 0.3954218 2.9138205 -4.765771 5.9462776 -3.0041716 -4.826635 -1.8613905 1.5675976 2.4980726 0.69049 9.92868 -2.9243088 -2.782337 4.429012 -4.013822 -5.379737 0.9953062 -1.6227783 -2.6666617 6.645353 2.451258 0.67150855 -1.120359 6.197669 5.570326 5.884865 0.92741853 4.3808794 -0.19380878 2.7194757 -4.607057 4.442935 -0.009022392 4.0462885 4.0663877	(9Z)-16-hydroxyhexadec-9-enoic acid is an omega-hydroxy-long-chain fatty acid that is palmitoleic acid [(9Z)-16-hexadec-9-enoic acid) which is substituted by a hydroxy group at the terminal carbon. It is an omega-hydroxy-long-chain fatty acid and a monounsaturated fatty acid. It is a conjugate acid of a (9Z)-16-hydroxyhexadec-9-enoate.
25244138	-0.022555523 1.9113923 -0.6615567 -1.0563807 -2.5070388 -2.8687153 -0.22350973 1.2864755 -1.6566045 1.2482746 2.364238 -2.2136211 0.44325456 -0.28230134 -1.2808783 -1.9535187 -0.53278065 -0.28086615 -3.3190467 1.1995989 -2.6760125 -2.4078805 -1.7828144 -1.3261234 -1.7471797 0.54608536 0.7241898 1.0848769 -0.4322505 -2.3679392 -0.981386 -1.9962451 0.38616502 1.5718507 2.594015 1.4568391 -0.061474837 0.5866436 0.41880018 3.069541 -1.0857089 -0.9885989 0.2031653 -0.044190437 -1.9746993 1.5153683 0.5446633 -0.24323264 -2.0547678 0.56444275 3.0436273 0.36344075 0.62127846 1.0461962 0.9946793 0.8902089 0.06418757 -0.8978509 -0.9048234 -0.3734099 -0.096136436 -0.3495893 0.93325007 1.3774924 -2.2500038 2.3781912 2.0297253 1.1440234 0.6282976 -1.2160525 1.5553071 2.0650423 -1.7755547 -0.9943404 -1.8368541 -0.20501205 -1.3689289 0.21445127 -0.1691795 2.6714249 -2.2329516 -2.3208039 -0.20373224 1.2379259 0.7659548 -1.671612 -1.004394 1.109914 0.28328836 0.61605835 -0.85313773 0.0018606782 -0.8965979 0.9599982 -1.3922198 1.2147853 0.7816318 -0.9564652 -1.5910077 -0.36995 1.635879 -0.337438 -1.0249093 -1.536337 -0.83690095 -1.0870619 -0.34588313 -0.3084022 -0.019874126 -0.4052168 -1.4820355 -1.3818989 -1.6362509 0.37126362 1.1884904 -0.15196383 1.0644777 0.46298856 1.4318959 1.4288613 1.0914357 -0.74525183 -1.4966776 -0.7468797 -0.20951599 -1.8171325 2.535441 2.8513346 -0.28599772 -1.1025652 2.698748 -0.0060309023 -1.4815633 0.8208966 1.3023523 -0.18325344 0.46239173 -0.9953099 3.300968 -0.35696697 0.7337695 -0.19913268 0.49602783 2.3242486 3.0045753 -1.8295248 -0.66212225 1.9884303 -0.17644624 -0.55323535 0.6908839 -0.120336495 -2.2444704 -0.57539237 0.82368004 0.5443911 1.977017 0.23711047 0.6180439 -0.40702468 -1.8389442 1.6315333 0.061786264 -1.3835557 0.8061031 -3.0219905 2.2576416 1.0907141 -1.1582246 0.085632764 -0.7913157 1.7321645 0.41515303 0.070211835 0.27831447 -0.595911 2.6168377 1.0616908 -0.64958405 -3.1524558 1.8882998 -0.35548097 -2.2091002 0.06477715 0.86701536 -0.0032905042 -1.3439343 -0.019667417 1.4741495 0.83416396 2.5834627 2.6570005 1.5757353 -0.8441429 -1.3978525 0.9974296 1.3565259 0.7304981 0.37216127 -0.9440626 -2.0746083 -0.4932868 1.1397212 1.0655475 0.55148757 0.285509 1.00005 0.49824888 1.8184546 1.098141 -0.12521753 0.17605273 0.19878109 0.016082972 1.3929449 -0.5559381 -0.7881078 -0.41801068 0.78962237 0.597729 -0.023428261 0.4773797 -1.5574771 0.9267883 -2.6807282 0.4552148 -0.88315463 -0.6007705 -2.1645308 1.21929 -0.4352071 1.917869 -1.0943955 -0.17865969 1.2476505 -0.42077145 1.07756 -1.2258477 0.06729987 -0.4513837 0.48578045 -0.5331632 -0.34366474 -0.27696157 0.45481792 -1.0104172 -0.72644496 1.036197 -1.4229513 0.80118245 1.7424179 0.8849967 0.38466293 1.8200023 -0.3560142 0.15516463 1.4972037 -1.7654928 0.9455712 0.1634706 0.35036528 -1.1894377 0.02485323 -0.47155464 -0.18495458 0.65229404 1.5360826 0.663374 2.2042155 -0.27106014 -1.2822392 0.22569479 0.92599463 1.7121928 1.691921 -0.27165934 1.9203081 0.32981145 -0.42771527 -1.0842506 -2.1060967 -0.95459396 -1.8079032 0.39685863 2.5959802 -0.98043174 0.039793327 0.37898332 0.9982491 0.49519923 3.2596073 -0.51673263 1.4875193 -1.5076659 -0.6487686 -0.8493406 -0.737996 0.23006338 1.4911437 0.0043568313	L-3-oxoalaninate is an L-amino acid anion, being the conjugate base of L-3-oxoalanine. It has a role as a Saccharomyces cerevisiae metabolite. It is a 3-oxo monocarboxylic acid anion and a L-alpha-amino acid anion. It is a conjugate base of a L-3-oxoalanine.
45266602	6.9488955 19.2321 5.5846314 -6.3224077 5.7521753 -22.489069 -3.9218824 15.40455 6.1312428 12.517822 16.343826 -11.832673 -1.9661463 8.297919 5.723076 -10.178234 5.96467 -1.4331268 -28.898754 11.564277 -20.236357 -16.176613 -18.188217 -12.971235 -16.989655 5.6254516 4.03024 14.805018 -7.164691 -13.936334 -1.1344377 -1.16393 2.3522584 14.135648 18.29561 7.993907 4.9091873 15.562578 0.08516232 3.8982918 -13.012934 0.09684041 -4.128487 -7.649217 -14.74261 2.1794605 8.987718 -1.2755716 -4.2335553 5.321961 20.991955 -1.713758 12.572065 8.842239 17.296602 -3.9869094 1.9775949 -2.3673818 -9.597295 -10.987007 5.7570896 -8.833919 8.605114 10.190594 -3.8013003 -0.06620306 8.028876 1.9621557 5.1637716 0.76380676 0.54863274 7.4292912 -18.192688 6.412713 -2.177044 2.1164737 -18.097225 6.2653766 5.994315 6.1977305 -7.667018 -10.733358 -1.604099 5.8234043 1.7234962 -2.1698248 12.021781 8.5495615 13.493163 -7.4943404 -4.466154 -1.2644671 5.18562 2.9406106 -8.098434 0.8963576 14.63319 -1.9792665 4.7918663 2.3633502 9.296254 7.580776 -9.715578 -0.9687531 -1.47191 -4.0943723 0.45933837 -2.4124784 7.4053483 19.466516 -18.081898 -5.4010215 -9.991689 -2.3854654 14.922338 0.37457034 -2.6672816 -0.746155 12.831422 10.906055 17.964117 -3.5028105 -23.678205 -0.68499994 11.013311 -21.392714 26.63569 13.820422 -1.7554401 18.54983 10.771816 1.0652984 -15.903848 16.872202 22.473606 1.9075224 7.9929643 -1.4150233 23.921455 14.509649 0.22794902 -6.5568814 4.327203 15.4253025 24.598816 -19.483265 -3.4267457 24.96348 -20.5411 1.6565238 14.458524 1.7285793 -21.190855 0.47441912 -4.073883 4.2119584 16.779858 17.842392 19.624968 -9.567276 -11.153678 3.0339713 -19.364246 -9.173596 8.405721 -12.340729 25.43018 10.010179 -16.982075 -2.2239468 6.379933 10.3661785 10.743551 -7.893257 1.397174 -6.9757276 20.716993 8.397524 3.085285 -4.378451 1.2399852 -0.53337693 -5.8708177 -3.3344889 10.229207 -0.6890494 -1.812204 -3.2253776 2.9662054 -2.1313362 14.14365 11.009944 2.818896 -2.8239493 -7.1382737 4.501477 2.3029768 -4.916225 -3.6763241 -1.8964378 -8.057349 -10.083648 10.72058 16.888067 2.6270678 5.395168 2.528899 -2.281169 13.2734 13.328595 2.679525 3.307393 -0.7688453 5.113614 -1.3769693 9.65162 -2.4528928 7.5489616 11.343569 0.13313317 -2.0763936 -9.517756 -8.076097 6.210745 -13.239322 -11.185455 -2.853279 -1.0378253 1.2150413 -3.1210668 -2.6269708 12.480628 -4.7749557 -5.5533695 1.788852 1.587188 15.857457 -5.319876 -0.9636655 -4.3644485 7.024509 -0.59607357 -1.1164069 -7.222794 12.28156 -0.60458076 2.4449217 -4.946858 -2.4808524 -0.68697053 12.1877 7.3967104 7.003254 -8.8088214e-05 -2.8287792 7.7661223 3.5440042 -18.457607 -3.2213538 -2.9012396 -1.2023728 -6.969593 -2.2090027 -2.9215622 5.88361 -4.2981777 5.4160767 5.4054236 9.191828 -5.061419 0.578243 6.956107 13.272137 -2.0524433 21.915565 3.6434429 0.9706026 -12.098387 0.25164053 4.259754 2.8435285 -7.5069227 -9.810465 0.842743 12.877643 -9.573217 -0.78491116 -7.287441 7.16346 -4.912037 15.755093 -0.20084001 13.787294 -5.9054937 3.270659 -14.260615 -5.2786064 9.325937 5.5810213 6.4527144	Formyl-CoA(4-) is tetraanion of formyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a formyl-CoA.
13905	0.7391082 4.4814534 -1.3863676 -4.072611 2.984229 1.8505552 -5.04182 2.3764107 -3.2543025 4.1095247 6.6374393 -4.803137 1.4964561 5.917155 2.2538896 -4.569714 1.0067414 -1.035411 -7.623838 2.3023233 -3.3496475 -2.8947504 -2.6789594 -4.0259123 -4.0354958 2.305633 0.9826602 4.163476 -1.6224289 -3.762815 1.6526766 0.3925404 -0.16796829 7.797352 4.2955613 4.0948687 -0.94253606 3.093404 3.2040951 -2.230105 1.2458152 -0.17698021 -2.43291 0.31417632 -2.9653747 -1.4158732 4.39048 -1.5811286 1.4233795 5.132401 2.8713899 0.33864117 3.8550558 3.943108 2.8618805 -0.62657547 1.2479115 -0.4256907 -2.9886746 -1.557979 0.63096094 -2.6680396 2.7490315 3.8562577 -0.75623703 -2.2007012 0.36214393 1.4004745 -2.5379016 1.790687 0.043966502 -1.9801149 -6.7720222 -0.12668821 -1.9569454 3.1877668 -2.270848 1.4712636 2.8107345 1.6319499 -2.8827958 -0.6530947 1.2438304 3.5166667 -0.2704364 0.6871903 -1.9398037 -0.14290652 3.9690413 -2.380726 -3.2392457 -0.30388892 1.0171119 0.7710391 1.3779896 0.57763135 0.0940249 0.39522815 1.667834 3.0590088 -0.5202427 -0.817698 -2.2848058 0.9925101 -0.4409365 0.31528917 0.7158745 0.864075 -0.65717244 4.702385 -5.7021637 -1.8852242 -5.8696527 -3.0826662 2.9354806 -2.8376737 1.4074517 4.259486 2.037186 5.7934403 4.2919455 -1.0966004 -3.0381618 -0.7572856 6.4217086 -3.3468778 10.25593 1.8851998 -2.1257374 5.028986 4.357017 -0.8489794 -6.48903 4.7446494 3.7402818 0.18683508 -1.4228306 -0.17826368 6.0518355 4.849027 -2.6496797 -3.6801832 -2.2898438 4.9236183 1.1642022 -3.110162 -3.7747822 4.306771 -8.143367 1.0801518 2.1140924 0.3996586 -6.7294803 2.25094 -1.9742379 -3.0089405 1.1916081 2.1376688 3.062668 -5.3786993 -2.7239444 -1.4472729 -6.485526 -2.8421233 4.1966267 -1.9951966 2.8518703 5.1530423 -1.216529 -0.45253435 0.20945132 -1.5451818 3.0456195 -0.18302253 0.6432954 -0.9745693 3.6824825 2.4105616 -1.303761 -1.6043359 1.3330848 -0.9314047 2.0699887 1.3412527 3.5944262 0.79156727 -1.0426939 1.4923527 0.6544719 0.36737898 4.1763344 -0.33448866 -2.857332 -2.201578 0.2596924 -0.5680059 -3.6425965 -1.6523111 3.5238795 -1.4941956 2.1939912 -4.140603 1.059902 3.582476 -3.2914507 1.3536549 -1.2203804 0.1669843 4.9761195 -0.12300591 -3.0635285 4.6952257 4.988805 3.6856663 2.6720629 5.57804 -0.41671306 2.6289272 -2.6600003 0.2474573 0.6184013 -6.9112287 -4.4189 0.6110537 -6.449449 1.2071625 4.2357173 -5.6382165 2.1596258 -0.52130556 -3.0773885 1.7747163 -0.5812971 -4.9773254 0.48961034 4.246892 3.4102046 -0.65322787 4.3403378 0.8419463 2.0686405 -2.22287 1.4263587 -2.8593445 -0.48923746 1.240661 4.8042026 -0.63981634 0.29388356 1.982185 2.2719421 0.9992667 5.604156 1.0324571 -2.5557318 -1.0868891 4.0395913 -2.873082 -0.38311255 -4.3049173 0.9627352 -0.765961 -7.4028454 2.264948 -0.8058306 2.5678263 0.6484896 2.0335643 5.062281 3.459817 0.020615697 -0.570122 4.3686895 2.9959474 6.1391478 -5.0530653 4.054919 0.009244757 3.274008 -0.76807666 -1.7098305 -2.6454968 1.5674055 3.7358737 4.206791 1.0556748 1.912573 -1.1066791 1.576148 -2.903729 2.7837262 0.9176182 2.2391734 -3.066484 0.5915073 -3.5996723 0.71755457 3.8751826 -2.756604 -0.55755126	Simetryn is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a methylthio group at position 6. It has a role as a herbicide. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.
101180	-2.255335 2.8114936 -0.7027187 -4.2984333 0.57520765 -6.1988697 -2.3024206 2.7467165 -1.8974158 -0.5192691 2.6584885 -5.278635 2.2742345 1.1767992 -0.06509067 -1.6148785 -2.0681477 0.6419627 -7.393435 4.0054464 -5.888719 -2.6407726 -2.0908208 -4.1314497 -2.2823298 1.3598188 0.5174314 2.394247 -3.2471738 -4.240906 0.7834492 -1.9449743 2.0839787 3.3001258 1.6463336 2.7805808 1.1611402 2.4056575 1.139308 4.2951765 -1.8905576 -0.6151327 -1.8106768 -0.9737356 -5.766745 -0.79660666 1.7250888 0.72980845 -1.5538417 2.9564266 3.3733895 1.2575837 0.8413937 2.4541996 2.3926694 -1.1016295 1.7311481 -0.38037065 -2.26466 -2.1252303 -2.2846828 -3.066355 4.772337 3.8738048 -4.4795985 2.8256307 1.8300445 1.8122401 -0.045171216 0.7059734 -0.26549003 4.7787514 -4.4613476 -1.9079583 -3.1954942 1.2071085 -4.0366297 -0.6459113 1.345983 6.298837 -2.6450887 -0.98220307 0.19257894 3.7470212 1.5667541 -1.8278061 2.3987517 2.4977033 3.3516147 0.16136622 -2.8488178 -0.57700145 -1.7063086 2.0815208 -0.89264625 1.6243936 -0.07819952 1.0243707 -4.5434093 -0.16938514 0.7659451 1.1429708 -2.6072533 -3.182933 0.78250176 -3.4067044 0.107453644 -1.0651629 -1.3999672 2.5243752 -1.6224067 -5.27807 -3.4740708 0.08652804 1.8760365 -1.7206296 3.9853234 3.706663 3.3251846 3.901185 1.4979792 -0.7580474 -4.970716 -0.09049327 3.620124 -4.150627 6.8447027 5.7415214 1.5380347 0.7067457 6.9404974 1.1080811 -5.352828 3.3786623 6.198896 0.5442269 -1.3729954 -2.6818092 8.22119 2.3690255 -0.29261327 -0.9985183 1.8756658 4.473275 6.78144 -7.990778 -0.75761783 2.7077978 -5.763909 0.7403421 2.771833 0.2470216 -6.911139 0.55440426 -0.37320453 -0.30941278 5.129007 1.697444 3.3227296 -3.7235126 -3.125883 1.5138369 -2.790211 -4.4613366 1.4568527 -7.1043224 7.4609036 1.9690821 -1.5844322 -0.66190153 -3.1632526 1.616914 3.2823343 -0.7159153 0.25490415 -3.0672197 6.7622766 4.1178613 -4.68295 -6.705605 4.5626717 -2.1816444 -3.1134357 0.35600984 6.7256856 0.44506547 -3.5153604 1.6051321 1.5438654 2.4194775 8.990287 4.262378 1.3231984 -4.1345363 -2.5804183 -0.040424902 0.91168517 0.055192634 0.42745706 -3.237552 -0.9245244 -4.5980635 2.2820423 1.7977247 -1.4948038 1.4609276 3.5319433 1.702321 5.100191 4.156069 2.1585226 2.2383397 1.1238745 1.9539343 2.971976 2.7707374 -3.768691 2.1815233 1.7851454 0.051120058 0.25760394 -1.7765162 -4.224407 0.91883343 -6.5994887 -0.047543928 -1.3136228 -0.7489003 -2.7831993 1.1644361 -1.3352599 4.277536 -3.3132672 -2.9515479 2.463161 1.9682746 2.0606456 0.42253256 0.67939055 0.9966439 2.207129 -0.7967716 -1.8082527 -0.5851916 2.1081145 -3.0385942 0.39208478 -0.16485229 -2.9592206 1.2430966 4.553486 3.1132398 -0.29926106 2.2821212 -4.062767 1.6914984 4.8197083 -5.006001 1.731162 -0.076839484 -0.55530953 -2.9743729 -1.8079302 1.0572653 -0.668999 0.25057104 2.2811966 2.0555158 3.6507685 -1.1434346 -1.156346 0.28487983 1.7941781 4.6767845 6.336036 -3.7886097 1.5960481 1.2103835 -3.0549037 -1.901757 -2.7228625 -1.7705407 -1.7856967 3.849044 5.346381 -2.8266006 0.98892343 0.43161842 2.117132 -2.7420106 7.276219 -0.66202134 3.125017 -3.799843 -2.0012076 -3.446529 -0.41522163 0.3553832 2.822031 1.6406747	His-Ala is a dipeptide formed from L-histidine and L-alanine residues. It has a role as a metabolite. It is a tautomer of a His-Ala zwitterion.
54588960	-2.7165625 11.644637 0.08268435 0.4410602 2.12236 -22.387793 3.0817468 5.868127 13.143209 4.619184 4.354558 -7.27835 -6.717782 10.361359 3.2738757 -2.5869265 6.6170673 -5.558948 -26.092983 13.8136425 -10.305353 -17.474722 -14.375555 -5.503703 -9.467458 0.06351097 1.2999741 9.703994 -1.1986723 -10.581721 1.0272329 -1.5471067 4.4933467 9.929369 17.263723 3.7189298 0.26058772 10.08722 0.8536437 -2.1493638 -7.8638244 8.692451 -2.250443 -4.386459 -9.688348 -0.913847 2.8014503 4.605867 -0.03537196 13.883305 14.074831 -4.0108895 9.2430315 6.055143 15.785608 -4.1508284 -4.047102 3.700092 -7.628398 -4.469495 4.8019853 -5.062943 6.6796064 7.992169 -8.82709 3.6203945 5.3391848 4.494093 4.590798 -4.3906784 3.2362752 5.991906 -18.177212 5.4793324 -1.5108396 -3.9363031 -20.440208 11.427245 3.1884353 5.466246 -11.007854 -10.430889 -3.399465 4.41697 2.033152 -4.511435 11.58605 3.9525461 10.9407835 -6.258263 -4.1839986 -0.9303661 3.8187428 6.2999897 -6.8653846 -0.29844913 12.345953 -1.3298115 3.056617 -3.519019 9.175002 1.9914441 -16.36086 -2.4435897 7.247289 -0.0010526814 -0.19043505 -2.772657 2.170936 13.3078375 -12.225777 -0.9902105 -2.8202367 -0.6578722 16.064032 -7.105494 -1.065047 3.3129866 11.447085 8.689974 10.375797 1.305271 -17.455723 -3.672844 10.767872 -18.772959 23.487959 11.693001 -7.5138035 14.6669035 4.6094704 6.682312 -19.43044 19.179893 25.781996 1.9536004 8.557939 -1.0820086 20.84418 18.03358 -1.5819243 -3.6156528 1.6863524 8.522624 25.096933 -10.448142 -5.3791986 22.27382 -15.623162 1.122804 11.224232 3.477151 -20.46841 3.314395 -0.2180148 4.130608 20.117165 12.363879 19.6694 -8.888631 -16.550095 0.86691475 -18.937517 -2.9024124 6.0059395 -8.417202 29.585714 9.750806 -15.427703 -2.4029522 9.536626 11.497845 11.405465 -2.9606953 -2.251303 -4.3115673 19.408617 12.395508 0.96835494 1.4084823 -7.1017046 0.3345982 -9.681458 -0.099353604 5.4437475 -4.227543 -0.43729484 -5.4179077 2.777807 -4.093094 12.001602 6.448556 6.11998 1.1374817 -1.8429185 7.376083 4.9069843 -2.3728187 -3.0568142 0.8800637 -5.525599 -7.25293 7.859463 15.098455 6.746904 4.2238383 1.5998701 -2.592772 4.723585 9.30184 4.356414 -0.8514273 -4.88367 1.9307282 -2.7158341 8.934896 -2.1873543 3.7252238 6.4810834 -3.6123614 -3.8707418 -5.7947464 -5.809653 6.706987 -7.117442 -9.832632 -8.974346 1.5855856 2.1727679 0.7471362 -0.45785868 6.1240187 -0.537711 1.2344159 -4.721942 -0.63566965 10.331329 -2.065586 -11.338921 -6.9966955 1.6821895 -2.5679436 -4.177839 -5.000189 8.911875 -1.3769703 3.041076 -6.60197 -2.8653803 -3.0254183 8.457659 5.9578853 -0.5209301 5.2835007 1.9342189 9.866902 0.38950935 -15.984671 -5.181051 2.7722168 -5.443351 -4.9046745 -2.7029054 -1.3103894 1.2867179 -3.8153324 5.4569883 4.7432265 8.369427 -3.5430856 2.3423228 1.2382495 5.664979 -1.87531 16.283998 11.280584 -1.7303439 -9.355281 4.085717 6.5150523 -1.0820595 -5.6643524 -1.8524666 2.2869847 8.512496 -11.906881 -3.680208 -5.713366 10.955896 0.68478394 6.2716374 -9.557088 18.154737 -6.7808766 2.4624422 -15.085165 -6.326536 -1.1537406 7.0159745 6.642412	UDP-N,N'-diacetylbacillosamine is a UDP-amino sugar having 2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose as the amino sugar component. It derives from a bacillosamine. It is a conjugate acid of an UDP-N,N'-diacetylbacillosamine(2-).
177140	1.8495511 6.0772605 -3.5842538 0.15260182 -3.8238723 -5.1575074 -4.132655 -0.38843125 3.6778064 5.6162953 2.6848142 -2.4134216 -2.6384346 10.591701 0.27783972 0.9265383 9.320859 -1.4571192 -9.703955 4.192011 -2.4206636 -8.503741 -6.9957376 0.4822202 -5.050612 -0.10714261 0.693944 7.855708 1.5945712 -2.694425 1.6312013 -2.0378425 -0.2396515 4.564091 8.49598 -1.1945319 -0.94447243 3.1777918 -3.8223438 -2.4650736 -3.9908583 2.9991343 6.949931 -1.9347328 -1.4699829 -5.7145863 0.6907511 -0.8169886 -0.8585616 4.6930475 5.787958 -3.567134 4.8645716 0.8364384 2.7460644 4.3926115 -1.7858636 3.7232258 -1.3528428 1.0281744 4.0885763 -1.000915 -4.1447206 7.8363013 -2.2540276 -1.3419924 3.6949112 5.5326705 1.4353971 -3.0645752 -1.5865297 1.8404971 -3.5715704 -0.071050584 4.3975186 -3.040152 -4.6629667 7.8943048 4.3947487 4.962414 -4.0813155 -1.9662337 1.5224639 5.150445 0.9975974 -3.7647424 2.6604521 -3.7707105 7.606851 -4.148536 0.73909634 0.6390509 -2.0823472 1.5170736 -4.7303195 1.8488128 1.3305051 1.163073 -2.2259014 -3.4237974 2.0978308 -6.2052627 -7.134618 -0.32716495 6.466567 3.9058237 -3.362633 -4.400925 -2.5738192 3.7005696 -4.9891253 0.40507963 3.0878255 -1.3480395 6.5592575 -5.2732034 -0.82221186 -0.93115455 6.059567 4.039262 1.258224 1.331465 -4.3642673 -3.4147668 6.6039977 -8.127423 7.66113 1.3723296 -4.1557975 5.5389223 1.9000951 1.248094 -8.262881 3.4538217 11.13749 2.1200745 3.7997313 2.4154994 4.7356086 7.9869156 -2.1321979 -2.0650368 -0.17934345 3.786874 3.4534624 -0.47603288 -4.9372683 5.1380215 -5.7411156 -0.96078974 0.29977474 -0.20055619 -8.0895405 2.312064 2.7022607 -2.4426374 6.629162 2.4886687 3.1012564 -4.7874866 -5.7742033 2.0885754 -4.590889 -1.7011888 -4.769867 -0.84239376 9.878395 3.7671964 -6.5933285 -3.6125329 -0.107607126 3.634566 2.6727707 -0.10938573 -1.7512904 -2.5347917 1.9305578 5.4546523 0.5484193 5.0019054 -2.0667727 2.6713016 -5.9183555 -1.0250463 1.687004 -2.7330627 -3.8475366 0.12770732 3.7849584 -0.10503647 4.92929 3.449338 2.2607012 -1.388471 0.4900303 2.5631835 5.157608 -0.32238743 2.051722 3.424202 1.9089497 -2.688954 2.837717 6.3114886 3.3730423 2.0419896 1.587167 -3.360526 2.762574 2.560979 2.764048 0.7387498 -1.7959644 -4.498078 0.536135 2.9290218 1.2517478 -2.8643625 -0.47773036 -0.62671065 1.5850507 -4.811961 -1.5828149 2.660613 -3.7423978 -5.483109 -2.4660397 -0.94984025 0.53471184 1.3794923 2.165195 0.36026478 5.399746 -0.30448014 -0.4754153 1.7727563 3.542309 -0.147621 -2.453473 -6.16198 -3.1148965 -3.5493975 -5.233776 0.73539126 -0.8916745 -1.987982 1.5617058 1.5373378 -1.4130228 -5.3868866 4.6361074 3.1479042 -3.7838264 2.4676943 1.7912786 3.8655179 5.166589 -4.4703865 -0.8109751 1.0980182 -5.0761967 -0.19496918 -3.4946404 -1.0109053 -6.225667 -2.7341356 2.2813373 -1.2615248 3.8527122 0.31962952 -0.4685099 -1.1535239 -1.401716 4.536107 4.569024 -0.3845637 0.7289526 0.7272446 -0.97694695 -3.464157 -9.359105 -3.7518525 -1.0543203 3.276092 0.635053 -5.990721 -8.3185425 -1.2335914 7.577605 2.2474504 -0.54259354 -3.2537506 10.797654 1.553979 -1.1629399 -8.3573675 4.1045732 -3.8848977 -0.24740759 5.4423523	Burrodin is a pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group a position 7, an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, a plant metabolite and an anti-inflammatory agent. It is a pseudoguaianolide, a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound and a secondary alcohol.
57040622	-0.24443159 7.501289 -0.57041615 -2.665163 -0.012453008 -7.2161674 -5.0816617 3.9125512 -4.252411 2.64039 7.0823607 -4.7616706 2.5976636 3.1885426 3.4084876 -2.5562677 -1.5418501 -0.2010461 -7.091749 5.0158033 -6.561449 -2.131123 -0.35824642 -5.984546 -2.906908 -1.1370761 -1.9968905 5.4268994 -2.0565157 -5.2212887 -3.493177 -1.4645314 2.5809655 2.054944 -0.39739108 4.147178 1.5605958 2.9046593 1.4436182 1.4455 -3.8120096 1.6522952 2.239389 -2.5372512 -2.137404 -1.5518422 7.9029794 -4.0372906 -3.6661546 -0.22739011 9.005188 -0.21924959 2.5520434 2.8110242 -0.53092396 -1.1115351 -2.052806 -4.9289136 -6.8590083 0.8985268 0.3847082 0.9964455 -1.1167096 0.4585687 -0.4971823 4.293155 0.31529403 -0.06605053 -0.9519316 2.0591195 0.16811988 1.7358475 -0.3928129 2.859098 -2.5894303 -2.636673 -3.6878128 4.997116 5.202597 3.579626 1.3956232 -5.350127 0.4350949 -0.6075077 -1.1790065 -3.8119795 0.26568028 -1.4428301 6.088585 0.30657783 -0.5171506 -6.5570574 0.5287682 1.7801266 0.20589092 1.2272625 2.496319 -3.8619304 -5.714386 0.020149812 -2.1936498 -0.6673992 -3.4378817 -2.099142 0.7415422 0.14645842 1.1304462 -5.982524 2.3492963 1.9967351 -3.5396311 -4.0905523 -3.5094283 -0.92645717 2.8104134 -1.4847552 0.5182028 -0.3839135 0.9898845 3.0443103 0.69569516 -1.2268897 -5.515882 -4.258232 6.900243 -5.4754877 3.7363944 5.703889 0.69445986 -0.25329065 2.8103607 -2.297691 -5.752845 1.4903984 2.4922361 3.8819618 -0.5965122 -7.1785936 1.2385521 2.0052695 1.1634365 1.3422546 -0.38157374 4.4165096 11.290718 -4.3031254 -0.62451214 4.4918046 -2.193464 1.2073613 8.736069 -5.2798967 -8.103393 -0.7370623 -0.48666388 1.8036053 3.0063152 0.118117034 -0.13244277 -4.765069 -1.4525768 -0.6314078 -4.846775 0.14777327 4.02136 -3.772829 10.041973 5.022138 -5.610487 -4.0666394 1.4454516 -1.1260729 5.4554534 -2.2862632 5.78716 -3.6318939 6.81833 -0.41176504 -5.466507 0.6912358 5.546196 0.53918797 -5.938263 -1.8709942 1.3025737 2.530114 -7.8206186 3.0830386 -1.842288 -0.6161376 6.7180834 0.21665524 -0.15756279 -3.0335371 -6.609848 -1.8580058 4.3603134 -0.14749426 -1.1793069 -0.6793361 -2.109839 -8.789213 3.3717961 3.5319326 1.7401851 -0.09704392 0.5714324 -2.150686 5.049475 4.7813354 -2.6893635 6.4983063 1.3265212 3.2624564 5.116993 -0.08203779 -3.684333 2.6392844 0.5979329 -1.6692853 3.924209 -8.380018 -5.235986 -3.5040345 -6.039039 -0.14000684 8.505761 -3.7638524 1.34702 -3.4985094 2.0781846 10.055844 3.0563593 -1.1306229 -1.3415126 -0.48357075 -4.9079337 1.5780345 1.6449502 -0.06705749 1.3923266 -5.7294617 -3.2091131 1.0435828 -1.4141318 -3.313673 4.773789 -0.7628541 -6.2836223 3.0830293 -0.42203742 6.311893 7.1464157 -1.8952017 -5.2155285 -0.8972714 3.0605383 -5.0502114 0.28584102 -6.334368 -0.5671743 -1.8361338 -4.3457303 2.6846714 -4.815806 -3.2450356 -3.0039394 1.8399342 2.1670284 4.240231 1.75622 0.005549267 3.1054556 7.3740764 11.134794 -4.7001867 5.3460536 3.7651472 1.7986386 -1.4994676 -5.8284197 -8.141721 -6.702661 5.8436246 4.5686445 -2.730094 3.3871462 -0.9976433 3.0787194 0.33240452 4.660814 2.3711205 5.571346 -3.595958 5.4472303 -1.1255138 0.3459443 0.22992867 1.7577763 3.274331	P-nitrophenyl phenyl phosphonate is an aryl phosphate resulting from the formal condensation of phosphonic acid with 1 mol eq. each of phenol and 4-nitrophenol. It has a role as a chromogenic compound. It derives from a phenol and a 4-nitrophenol.
6443958	2.9898548 9.006093 -0.3683647 -7.4841895 -2.6040912 -10.469454 -4.192493 5.1195893 -8.164571 5.4249954 8.4636545 -9.570237 4.2569404 1.5878168 0.46350434 -6.753359 3.5619986 2.8023906 -15.457456 6.5219083 -5.041648 -7.1667542 -4.144772 -10.721043 -5.2080226 5.076659 5.8575444 9.659434 -6.3262277 -9.72185 -2.4651012 -3.7999547 -0.33371964 9.155696 10.7399 8.575663 -1.7900395 7.3237915 1.6282599 7.459722 -1.4026256 -3.5140607 0.2517185 0.42755416 -10.742399 4.6636963 -0.8021369 2.214098 -5.1048617 3.1251423 7.770022 5.1102843 3.1209364 7.061301 1.9779137 -2.262107 -0.4568 1.0846639 2.1588244 -6.0311775 -0.301036 -9.132244 2.6167922 11.1778145 -2.743248 2.9461231 4.2458677 1.5485494 2.66618 -4.5902443 7.664543 4.265558 -7.186911 0.1730347 -4.33589 0.16481574 -6.5740404 4.8345942 1.4670318 6.288894 -6.69418 -1.7719123 0.5054364 9.984694 2.853717 -3.9001129 -3.6177542 2.4491043 8.493979 -2.8010724 1.1738304 2.4679427 4.985271 2.6702728 -1.3510231 2.1640577 -1.013693 -1.757476 -3.7734225 2.2626135 5.3462524 1.8560383 -6.1698847 -4.6739364 -4.5582857 2.6730742 -4.241136 3.3751116 1.4976344 4.943862 -3.842593 -2.3664677 -11.000515 -4.339256 -2.3578403 -1.4563206 -3.7088153 7.113646 4.6934876 10.641659 7.7037253 0.66734844 -1.1996572 0.6229242 4.969056 -12.011914 10.460532 10.8953 -4.5502057 3.5437593 9.62461 -1.5244973 -5.0963326 3.79187 8.73743 -5.703591 -0.9124556 1.0413394 16.511993 2.1724987 -2.1401718 1.064271 4.6378093 7.8328886 12.047926 -15.618495 -6.087229 8.486871 -6.615152 -0.12646285 -0.17559455 -2.572506 -10.443593 4.1741385 1.5652311 -0.5500289 3.237636 9.427449 12.320975 -2.5785544 -12.088123 6.1893096 -0.59117436 -6.206024 5.453538 -4.0223327 9.936425 9.321274 -3.2650228 3.7523353 -2.1991105 8.419371 1.1081464 1.5961368 -3.172398 1.7304585 16.747425 5.492394 -7.563498 -8.686155 5.247023 -2.0468717 -10.19304 0.81292605 7.741555 6.2433205 -6.8319263 -2.1403594 4.076206 6.2493453 7.946079 11.5689 2.5244634 -6.8531733 0.9045908 5.5245347 6.8393297 3.5555768 6.3947387 -1.399002 -2.7988112 1.5320592 1.8974953 1.8151093 1.1585778 -4.6116233 2.8014016 -3.845667 6.5842633 -0.9631885 1.3340547 4.3504143 4.721901 -4.8876657 6.9914713 -1.990463 -4.4595685 -4.656075 8.753249 -1.9812763 -2.6677332 8.810561 -5.888896 5.846847 -15.682977 3.4867318 -7.142282 2.4559283 -6.071637 7.286408 2.855594 4.750948 -3.1780531 -4.5333877 3.1664884 -1.6523163 5.677477 -3.3232217 -6.189528 -7.8203764 -2.3700092 -1.7091587 -0.11543812 -4.016776 1.4626571 1.2044225 -2.5522604 -2.3555028 -6.608839 6.025043 9.542931 2.9418013 -1.2214006 3.5327203 0.28833437 -4.0548377 10.909935 -3.848115 -6.0435085 -3.8822474 3.949634 -9.05825 -2.7786844 -2.7725356 1.833039 3.5014272 11.261579 -1.347404 9.015007 -4.423642 -4.6723356 -0.86577713 3.3600376 4.5649285 4.2456384 9.2356 -1.8576634 1.2576629 1.6586797 -4.760495 -8.956083 4.830093 -1.2051263 1.6497699 8.746493 3.0281672 0.015484184 0.5503297 9.136746 4.856061 11.311958 0.22479884 5.0620685 -3.476371 -0.2929848 -4.9438496 0.98754275 2.5646038 7.408823 3.7753856	16-carboxy-17,18,19,20-tetranor-leukotriene E3 is an icosanoid that is leukotriene E4 in which the non-conjugated double bond has been reduced to a single bond and four methylene groups have been lost from the resulting carboxyalkyl chain. It has a role as a metabolite. It is a secondary alcohol, a tricarboxylic acid, a L-cysteine thioether, an icosanoid and a non-proteinogenic L-alpha-amino acid. It derives from a leukotriene E4.
30668	-1.1840103 4.626553 -3.5575655 -1.4201485 -0.19676168 -1.6649722 -5.869751 -0.69236916 -2.291747 -2.3306937 4.7583976 -3.567966 -0.3967112 3.972275 0.59041125 1.6461928 0.98495644 0.30582094 -7.6471987 4.3789606 -5.850319 -1.4874263 0.38329187 -3.8214943 -2.3184 -0.026622951 -1.9729105 5.056472 0.8944969 -1.6925662 -0.2508689 -1.6722027 5.038037 4.860478 1.3664179 3.8254418 1.7561766 -0.55077595 0.8423207 -2.1520572 -2.0939946 -0.35885924 -0.16141006 -4.488566 -0.7722841 -2.7367818 5.258785 -5.235358 -0.33570257 1.8686867 3.5966191 0.07446487 4.482242 2.453484 0.9462991 2.8434508 -2.1146498 -1.3259901 -5.9312687 -1.0065173 0.34472468 0.3730427 0.9455449 5.035887 -1.1507263 0.99638575 1.3205292 3.437667 -0.99195254 1.5353725 0.029105604 5.3611984 -1.6269705 -2.9257317 -0.8602311 -0.7548889 -1.3035889 5.6040173 7.447443 5.3237214 1.1934352 -2.4375858 0.5061864 0.6148611 -0.29823267 -2.3734906 0.4868861 -0.4597792 9.052519 -1.4224908 -1.3819356 -4.826057 0.17369671 1.733702 -1.1517777 5.117721 -2.1073542 0.39987037 -4.0328007 0.9283772 2.7241788 -4.0825753 -5.3431783 -3.0697255 3.1996865 0.5109086 -0.34213173 -0.8847638 -0.8063815 2.8087552 -1.1555647 -4.479043 -2.9163795 -2.0003693 3.3929324 -3.4000072 1.0274475 1.4778669 0.1319364 2.801135 1.1993736 -2.8443005 -5.377644 -1.6293774 5.146759 -4.0693445 6.0006814 2.6431577 -0.24382217 1.6441338 3.100781 -1.3933054 -8.159366 5.0833883 6.1881785 2.4144428 0.5252217 -2.6495786 2.3415184 2.9829416 -0.025467567 -1.0226855 -0.2799034 2.6425874 3.922007 -6.150702 -2.5046408 3.7757635 -4.388621 -0.18921351 2.5423038 -1.5936191 -6.852999 0.77157694 0.7249283 -2.0409005 5.2193947 -0.38676807 -1.6318681 -5.1533384 -0.00050136354 -0.9097441 -6.0847526 -1.5910228 1.2942017 -3.9956486 8.710363 3.4914563 -2.4576695 -1.8442189 -2.5292788 -0.8959646 5.267726 -2.8228307 2.8203793 -3.4001002 1.0540547 -1.3466744 -2.6980088 0.59472656 2.9345338 1.4258821 -2.6678119 -1.4559598 5.247775 0.36947912 -4.354147 3.3232448 -0.5062783 0.021211483 6.298725 1.6903191 0.2328269 -3.123693 -3.3741205 -2.4177823 2.1232495 -2.7732627 -1.179508 -1.3912354 3.488657 -5.3368006 3.5660903 2.1798134 1.0918369 2.0327318 -1.326468 -1.7379081 2.054976 0.951344 -2.8198166 4.898724 2.894573 1.7939917 5.1716456 1.3962549 -1.0513568 -0.35786596 -3.1455843 0.9244172 5.150435 -8.662718 -3.94765 -2.4017563 -4.070087 -1.2516885 4.585247 -6.384028 1.8954607 -1.3811256 1.5763267 5.5929136 2.9123547 -1.1224813 0.6517606 0.85877573 0.03606479 1.9811085 -0.44063196 2.1813807 0.043542154 -5.8876896 -1.9629052 2.2653067 -1.9012023 -1.6303395 4.5328236 1.198114 -4.1551323 0.31707212 0.8216781 3.2424273 4.366832 -1.4086217 -4.660244 -0.9524665 3.9039533 -3.2496347 1.833063 -3.4545994 -2.2452474 0.5494113 -3.5085447 3.88019 -5.6643596 -1.868665 -2.3017938 0.2372695 2.4831731 3.0836864 2.2283413 -2.692325 0.12138118 4.8661985 8.658604 -5.1065826 2.2389314 3.1474931 -1.9315135 -1.2342827 -7.144905 -5.0328503 -4.5434575 5.6681023 2.622244 -1.0803486 0.77465993 -0.9184234 2.147043 -2.1657407 1.7046347 1.4188359 3.841497 -4.845402 3.1394455 -1.6519511 0.78866893 2.4338558 -0.66327953 1.3356248	Lofexidine is a member of imidazoles, a dichlorobenzene, an aromatic ether and a carboxamidine. It has a role as an alpha-adrenergic agonist and an antihypertensive agent.
11966118	4.323842 21.564463 3.053835 -6.2499266 7.3985286 -27.32472 -4.392468 15.334824 5.07238 12.929256 15.665993 -14.46059 -0.7538384 12.044743 8.727128 -7.200004 9.366396 -1.3021674 -34.419956 16.401104 -19.893353 -17.939224 -18.228088 -16.640703 -14.400923 5.1215405 3.4311519 17.95556 -7.0860376 -14.311473 -1.1278496 0.35752428 5.5184274 15.863377 16.862886 8.3331 5.9048986 16.624056 0.88789505 1.755173 -13.493903 3.9517703 -4.393085 -9.120833 -17.008148 -0.88851714 10.730319 -1.3742266 -2.211446 10.934073 21.238552 -1.097414 11.539625 10.713067 16.466072 -3.8273408 -0.013867125 -2.9493988 -9.70097 -12.229617 3.6957214 -10.399636 11.099463 14.115068 -6.556461 -0.6886297 4.9961615 1.9017514 3.5347884 6.0297275 1.2565508 9.024795 -20.140762 9.241341 -1.2381923 1.2141616 -19.739271 10.40895 7.2234273 8.433887 -6.021216 -10.550073 -0.7894814 7.3834276 0.9397171 -3.4347727 12.120905 4.859314 16.672615 -9.908571 -5.0565023 -5.69993 5.9670234 5.001504 -5.323769 -0.5292709 14.315085 -2.8821564 1.7002348 1.4200469 8.19021 6.4034505 -13.053314 -2.5343442 2.7545092 -3.1441245 0.9129213 -2.2899704 7.084359 20.132732 -17.509243 -6.7783175 -11.220784 -2.7614093 16.097036 -5.014027 -0.6731592 1.2702525 12.058868 13.911457 15.064299 -2.167774 -25.9765 -1.4605808 13.618133 -20.72437 28.20013 15.326976 -4.1787314 19.498913 12.371943 3.0581477 -19.93936 18.61028 27.976524 2.6920981 5.5613666 -1.9625496 25.030968 18.436539 -1.66817 -5.932227 4.2528024 17.071081 29.641909 -22.379036 -6.510742 24.340027 -24.841507 5.084145 20.023687 -1.8765286 -26.74892 4.566786 -8.076316 6.090339 20.702147 18.48135 21.36844 -15.3295 -12.630375 -0.28579527 -22.246235 -9.454366 9.502125 -12.419064 33.61376 11.291109 -15.99801 -5.6502867 5.699387 9.119746 15.229967 -6.8444076 3.3084314 -7.444786 23.480183 8.424808 -2.4266393 -1.2143506 4.436686 -3.3197713 -8.825356 -2.5002122 15.895939 1.2210606 -4.0453887 -3.8229089 0.8239594 -2.539502 17.901009 7.792997 3.9543808 -5.265963 -7.945584 6.6397595 4.427582 -5.035786 -4.206814 -3.3813226 -6.7014647 -14.393524 12.311815 16.513361 1.9999527 4.3498325 3.01672 -4.393802 14.023706 14.657758 4.9019246 7.7788196 -0.17998287 5.161004 3.044388 12.9148245 -6.110954 10.290573 11.113235 -2.540766 -2.1215596 -12.857096 -9.898087 6.3187785 -16.268724 -10.314047 -2.6633632 1.2993175 2.8052757 -4.7458763 0.6003343 16.03035 -5.599155 -5.190397 -2.6887414 2.2628229 14.184566 -3.1517842 -2.0990224 -6.035195 6.328614 -0.81875664 -3.480296 -4.3442473 10.719326 -4.2368083 2.5244215 -8.703284 -4.6703134 -1.0700573 13.997553 11.159459 6.458035 0.055362154 -4.8785677 8.633547 4.373048 -20.98268 -3.9368775 -4.2203298 -4.6640563 -9.664874 -6.879766 -0.33453506 2.2397535 -5.028493 7.8132453 4.3508186 7.680424 -4.093858 1.4834832 5.7431607 12.700621 0.91206527 25.48754 2.2626665 -1.661564 -10.5098095 -1.0178331 3.010843 0.059137702 -9.452815 -8.901468 3.5724387 12.45208 -12.480672 1.7337844 -6.1546993 10.024691 -6.3252697 13.716709 -4.4845734 16.355356 -6.425721 2.3803322 -17.711517 -1.831309 7.2389326 6.9066925 7.7748675	3-hydroxybenzoyl-CoA is a hydroxybenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-hydroxybenzoic acid. It derives from a benzoyl-CoA and a 3-hydroxybenzoic acid. It is a conjugate acid of a 3-hydroxybenzoyl-CoA(4-).
440364	-1.3751938 5.662788 1.4709271 -0.36866033 0.31709936 -11.790089 2.0816574 1.4266741 5.899971 3.5366895 1.5370346 -3.405204 -4.608974 3.2271206 2.0186703 -1.1305339 3.1916218 -4.299975 -12.915833 7.4549036 -4.4256697 -9.557621 -7.974969 -2.735797 -5.3210425 0.6956819 1.7757933 3.755393 0.33106336 -3.6401424 0.9200786 -0.45795506 2.1649122 5.2721624 9.126023 1.7244678 -1.4143276 5.581217 1.2835256 -0.47991437 -5.817916 3.4721775 -1.5356319 -0.6775056 -4.1283784 0.60317075 0.92157215 3.0054724 -0.97681826 9.604461 5.772178 -1.7671156 5.4800215 2.0991774 8.942378 -0.89303505 -1.490497 4.7440395 -2.9928813 -3.1498935 3.1710837 -4.3740106 3.2848885 4.7629385 -3.7553937 1.5212781 2.33734 1.4988215 0.82921004 -2.781436 0.7806862 3.689354 -8.578505 2.5031965 0.134076 -2.3746884 -10.090494 5.6314883 -0.1725221 1.4169035 -4.96993 -4.671407 -3.5267222 1.3743368 2.033016 -1.8214562 6.38661 1.4504842 5.5630956 -1.8635544 -1.4273217 0.0720341 0.948787 2.3996506 -2.1107342 -1.1421896 7.1509075 0.5746232 1.1342915 -1.8113599 6.483442 1.1643721 -8.375698 -1.561765 2.9434912 0.2992596 -1.2923499 0.71506315 2.300353 4.58203 -5.8739476 1.1368171 0.62671846 -0.43600672 7.839971 -4.9718533 -1.7478223 2.591676 5.0680504 4.4979 5.1874785 1.7937367 -8.863266 -0.9814463 3.8116977 -8.89881 9.794101 5.796439 -6.0576997 6.0012956 1.334074 4.1044483 -8.582089 9.730279 12.372044 1.101858 4.6684184 -1.8115246 11.283617 7.877767 -3.0060985 -0.17310502 1.0002284 3.707255 12.7881775 -6.7231255 -4.1691704 10.68643 -8.062999 1.8095224 5.757477 1.9042444 -8.124671 2.0531342 0.10745187 3.1261153 10.793364 6.8097095 11.682026 -3.478096 -9.68589 0.82101643 -7.495939 -1.0829791 3.0945935 -2.893755 15.34136 4.1379547 -7.2070785 -0.19948703 5.14428 7.310705 5.824299 -1.3463144 -1.9080386 -0.7473643 10.12642 7.5622654 -0.4009763 -0.8606837 -4.811783 0.43982324 -5.3909845 0.46577615 2.2999065 -1.1558039 1.9436218 -4.023219 1.5158541 -0.78021204 4.811104 4.0979204 2.903968 1.4287467 -0.48949152 4.58393 2.5498734 0.5214708 -0.8198677 0.5837954 -2.1208029 -2.0910285 4.7401924 7.378218 2.9804144 0.6720583 -0.2749511 0.9626715 1.5333747 5.7864337 1.8428181 -0.69328195 -3.5803268 -1.1715194 -1.8721544 4.1345406 -2.312676 1.5185626 4.7376957 -2.0681307 -2.5685585 -0.35115394 -1.4550176 5.8575263 -2.3048258 -5.395412 -4.976048 2.5077848 0.710215 2.2134142 -0.48728585 2.09328 -0.63802403 1.2111938 -1.6632038 0.26251122 5.490097 -1.4544086 -7.0781875 -3.5818512 -0.81625026 0.27544135 -0.61501473 -2.149965 5.4408226 0.382084 -0.5817887 -3.4567595 -0.6666611 -1.2784151 2.765038 1.8250839 -2.4695604 2.802271 2.5585732 4.3439555 0.06683041 -8.222003 -2.741706 1.9696624 -3.34381 -3.5183582 0.9999846 -0.7423579 1.8947575 -2.281023 4.579955 1.9930135 5.0353875 -2.6351352 0.33406246 1.4510134 2.3301103 -1.591143 8.25505 7.848033 -2.0089626 -5.688014 3.1126585 3.6022983 0.9095313 -1.6826093 0.2284792 -0.018876955 4.8363876 -6.2564025 -1.3714356 -1.943125 5.7169166 0.7626296 3.8523755 -5.357381 8.565762 -2.083608 1.5237818 -8.406134 -2.6357355 -0.06966288 5.5965095 3.5092099	N-acetyl-alpha-D-glucosamine 1-phosphate is a 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate having alpha-configuration at the anomeric centre. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from an alpha-D-glucosamine 1-phosphate. It is a conjugate acid of a N-acetyl-alpha-D-glucosamine 1-phosphate(2-).
124034	-4.1720815 5.696664 0.24670044 -2.1699066 0.4815993 -15.786453 -6.078911 2.0641246 3.7918952 2.978197 7.1026287 -11.544934 -3.6441486 15.912548 8.915372 -1.9261874 7.305447 -2.562788 -21.289074 9.5918455 -5.5458703 -9.887947 -2.4569213 -7.968616 -1.4784633 0.69073427 -1.1729503 9.987007 -2.0399485 -4.152063 1.0647076 -1.8922863 6.748328 7.3761325 7.3379135 3.8884566 -0.77902514 4.9078526 2.7410748 -2.1622581 -5.521223 2.7746363 -2.3657577 -6.668948 1.4782236 -3.2040906 8.512969 -2.322055 1.7829398 14.817537 9.096861 -1.7574592 6.570943 3.9442987 3.9511318 2.063919 -7.937997 -2.2126622 -5.3695583 -2.0466044 -2.3540893 -5.5705323 -2.3572288 3.246617 -1.8460932 -1.3944938 2.3854759 4.5561533 -2.1158183 1.1337864 3.6474755 0.47695565 -3.0476573 3.1317277 -2.2048538 -6.0900126 -13.0700865 15.794675 7.239595 7.636424 -1.7035506 -8.136197 -1.3043156 0.49494982 2.3198678 -1.4406619 3.1944816 -2.3569984 12.524534 -5.7079644 -1.3539394 -7.9677978 -0.6792093 -0.11576089 2.4542742 -0.80297685 4.396115 2.7066703 -4.5953093 -1.4557716 1.8625002 -7.7786117 -12.517033 -2.3239758 9.5830765 3.8841364 0.2802665 -3.361095 3.7829592 -0.29463282 -7.7918215 0.68862367 -0.3720464 -2.2263117 13.783141 -8.009443 -0.2998563 -0.07799772 6.914676 9.859151 8.009582 1.3710217 -9.471053 -4.3164105 9.808434 -13.451269 10.16655 8.919043 -10.128108 4.8691616 2.8274963 3.975737 -11.392683 6.085113 18.372171 7.189725 0.6835805 -4.907407 8.15445 12.749131 -5.8530507 -2.710699 0.3280259 6.9907246 19.07245 -7.709035 -4.0301447 6.321273 -11.720808 1.2828219 13.259279 -2.5036402 -18.565296 4.2300987 -4.88538 4.7646933 12.413653 3.880556 6.561918 -10.540973 -9.354249 1.2234249 -4.376155 -4.0271645 12.681294 -4.6561675 21.905256 7.835157 -5.8675013 -4.984347 2.8632843 6.6354485 9.615987 -3.8822663 1.3142167 -0.61563766 8.963585 4.9485974 -5.2665935 3.5744665 0.8150952 -1.404627 -12.357594 -3.526613 4.108069 -3.9648583 -4.1233244 -0.22502601 1.0846328 0.98250437 7.570914 0.12042765 0.59970266 2.7526681 -7.410681 2.2432487 3.7364626 -1.7571265 -1.2280757 -1.2026896 3.0160954 -8.941678 3.5919523 7.8431373 1.8515856 -0.90045214 -2.4055808 -2.0129955 5.495773 5.7176476 -1.3466716 6.0597963 -2.3992133 -1.1595736 1.6635808 5.2576184 -1.4203029 6.528862 0.48378712 -6.9917116 1.4194567 -11.026676 -5.90393 0.7677572 -7.0604477 -5.433294 4.554764 -3.5602124 3.5369616 -4.2584195 4.961094 10.568728 3.6918242 -0.6103872 -5.633113 -0.41998434 1.9163773 1.5202438 -4.9303365 -4.809593 -1.4699049 -8.534377 -6.841408 -0.69075716 5.3307276 -0.93444127 4.337735 -3.1083035 -4.2637267 0.7467294 2.1191676 7.624685 2.3382883 2.9887931 -0.629512 2.716612 3.2380435 -11.370787 -2.0146756 -5.928348 -3.6937492 -6.9792647 -3.8829973 5.728133 -7.5497756 -1.6359754 0.884876 2.320656 3.7491348 6.018922 4.38847 -3.0349104 -0.18309692 10.45294 16.145546 3.7810445 5.0628343 3.354301 5.004992 1.0598276 -9.009769 -8.437135 -5.434314 7.0021105 9.233631 -7.5769067 1.1716657 -2.4144316 12.069149 3.2575061 1.1165833 -1.1200312 14.374913 -3.0195913 4.532103 -9.217312 1.6699781 -4.0020194 4.9981165 6.420969	Swertisin is a flavone C-glycoside that is 7-O-methylapigenin in which the hydrogen at position 6 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite, an adenosine A1 receptor antagonist, an anti-inflammatory agent, an antioxidant and a hypoglycemic agent. It is a flavone C-glycoside, a monosaccharide derivative, a polyphenol, a monomethoxyflavone and a dihydroxyflavone. It derives from an apigenin.
51351685	7.5216002 10.16451 -0.054975845 -7.3749495 -3.6166055 -16.81852 -7.21328 2.2614286 3.365334 12.088554 7.8997703 -14.244002 -4.218348 12.122306 2.5826533 -2.3895488 9.126399 -4.178792 -21.724731 10.15196 -14.254485 -14.845032 -13.436861 -10.32826 -15.191264 7.212421 1.9174553 23.502718 -4.2344694 -11.520286 3.0263793 -0.71012723 -2.7366178 12.355702 22.051332 2.2648728 -6.877332 14.573617 -7.840122 4.965557 -10.827953 -0.87210953 10.219712 -1.579599 -8.598048 -4.818915 2.3713398 2.3134296 -2.1753213 17.968248 12.355042 -3.6214592 12.419145 1.6340711 11.267128 2.1078742 2.389728 7.9601336 -3.350806 -2.0769966 5.836913 -17.692104 -1.982335 20.726297 -2.995694 -1.2372988 3.9717145 5.0688677 4.6312237 -7.873069 -5.322612 4.6496735 -12.685918 3.7903624 3.1081743 -8.109769 -10.178948 17.863276 4.0166416 7.170873 -10.109762 -3.8509305 -2.4665873 12.943778 6.59085 -8.9382305 10.785868 -1.2005466 23.535612 -10.89923 4.2112374 0.8823533 -0.32250586 2.685307 -2.4193277 4.212583 2.2283912 2.656635 -0.6073123 1.6946119 6.0768185 -7.205155 -15.97643 0.55291003 2.84017 8.985928 -7.465228 -7.2653327 -4.4327745 14.751689 -13.932777 6.23817 0.47378743 -1.2980108 10.879755 -8.934846 -2.661301 4.017007 13.093081 15.602265 14.08223 6.63391 -10.844019 -3.6984537 10.610383 -27.762821 20.306923 14.192106 -8.609619 14.371983 13.439925 -1.9351658 -16.016438 10.218349 19.231133 2.9926746 9.613207 5.962821 20.84428 11.806323 -14.272707 2.0270514 1.3697735 8.869647 14.548717 -17.714487 -11.153039 15.863399 -14.149558 3.2498996 0.95441943 -2.3802533 -13.854888 5.9661536 2.1440027 1.240045 14.547949 14.296094 21.251259 -5.250988 -19.602192 3.6655407 -13.089772 -9.832504 -5.730476 -3.1249704 21.756931 9.502127 -11.007113 1.1733662 4.5113163 13.8597 2.1430573 2.9311833 -5.2177067 -3.6780515 11.278551 17.096994 -12.307894 -7.484953 -4.6992207 9.698614 -12.323476 0.31631753 10.970886 1.9463778 -0.8949133 -1.9506247 6.503454 9.500278 10.075684 16.98727 4.487672 -4.3484087 2.877743 3.915638 7.5920067 6.045009 6.0043445 6.043779 0.68931335 -1.3227714 11.108553 15.410865 7.7377453 2.2068765 2.634479 0.15590388 1.4304794 10.205639 -1.5875883 -5.350775 -7.331214 -12.601037 -1.3097167 6.5307646 -3.022963 -5.301527 5.2253027 -3.6938338 2.048203 -3.9185789 -7.749138 6.5189223 -11.404719 -9.646372 -10.705462 2.88308 -2.7648373 12.327562 0.93792933 1.1300567 3.247249 -5.1368585 4.0125117 4.621644 15.960927 0.5965654 -6.7656255 -10.054855 -9.159866 -2.964212 -0.51373595 0.580274 0.1398951 2.9850173 1.2244496 0.71394104 -5.9006186 -3.3290896 7.338276 2.2661757 -5.2566037 5.579489 3.2373693 9.704074 8.9039955 -13.0718155 -5.062137 3.006296 -7.6655555 -2.042352 -4.963462 -2.441033 -0.41518083 -4.0423875 4.514532 -4.738641 12.3729105 -2.961016 -4.108759 -5.435805 -3.2149856 8.503385 15.263125 8.230431 -3.000986 -6.5363426 5.6858664 -7.3807254 -12.730452 -5.2353578 -1.4397218 0.81380415 10.51558 -8.451446 -12.937231 -5.6110964 17.799711 8.610234 9.463014 0.006983176 23.037853 -2.8220892 -0.70415354 -21.584862 2.2903419 -5.0398207 5.75928 9.251167	Cholesteryl 6-O-decanoyl-beta-D-galactoside is a cholesteryl 6-O-acyl-beta-D-galactoside having decanoyl as the 6-O-acyl group. It is a cholesteryl 6-O-acyl-beta-D-galactoside and a decanoate ester.
132472326	-0.5665757 1.7507112 1.5482732 -4.197566 0.6917948 -7.1288247 -0.6381555 4.09795 -1.8115569 3.4429746 5.4068522 -5.1071696 -0.8467683 -2.6553857 0.15129475 -5.2721624 -2.8775525 -0.33763808 -4.8812857 2.7413602 -8.119443 -5.5768623 -4.3674827 -6.648257 -0.37221855 3.6084366 3.6011956 2.2494535 -4.1820726 -4.6697335 -2.783165 -4.4690003 -0.6233487 5.7318187 2.2564683 3.5711875 -0.89122003 6.018425 -0.3524325 5.093903 -3.1317563 -4.134214 1.3632181 1.4056838 -5.9847784 2.0725012 1.5302963 0.4563251 -3.7848194 5.1500916 4.513251 2.121145 3.9045997 3.5515943 1.8210697 0.33388597 0.8935777 0.6140039 -1.5238943 -1.7828689 1.6095705 -1.2120355 2.3322341 1.3314447 -3.2659593 1.469484 2.116689 -0.43275994 1.7981473 0.4279313 1.9646049 1.5650204 -2.6393478 0.08796452 -3.1595814 -2.3746243 -3.6623552 1.6823921 1.4566964 4.7907023 -2.3016167 -4.8158183 -2.2384734 2.8812878 2.093731 -2.4837897 -1.4010425 4.349986 2.5271823 1.6598523 -0.017962277 1.7899883 -1.6787285 2.9340205 -1.7057698 1.0701604 3.142701 -2.0846438 -2.2344398 1.8192637 -0.9998873 2.5061984 -4.410892 -0.4560946 -1.4816946 -0.44541392 -1.9344177 -2.097535 0.68842196 3.6807952 -6.8276663 -1.1706827 -2.1916735 -0.19385415 2.7707782 -0.64608145 1.3929888 1.5379649 0.07269716 6.4203887 5.2871437 -0.2248295 -4.7155275 -3.199865 1.5872914 -3.8254611 6.0463605 3.7090242 0.13759801 2.4187915 6.12845 -1.3720932 -2.3065572 3.4438443 2.319013 -0.9967621 2.3028896 -1.6872754 7.838961 0.18854633 -2.392572 -0.7367756 2.6668258 4.8956265 7.0132174 -4.6102057 -1.5551566 4.6650596 -2.0264986 0.8761407 2.434497 -1.0920666 -1.3116378 -1.2638713 -0.16752286 0.13568747 5.430463 2.0253499 4.795553 -0.39505064 -5.2393193 1.0052394 -3.3599036 -2.5926814 2.6461868 -5.1020784 4.36201 1.6530832 -5.973953 1.9023983 1.4533159 3.2981544 1.124427 -0.6414129 0.17884944 -0.6597558 7.559183 5.2914724 -4.272678 -7.234026 4.1673107 2.7596123 -3.7918568 2.3383195 2.943105 2.4475462 -1.567812 1.0308255 2.0819943 3.4764543 5.1768885 7.8913 0.9159852 -0.0566357 -4.0740514 0.1475464 2.715682 2.9957585 0.6636187 -1.1008763 -5.2233963 -3.5725331 3.7342637 5.0799723 -0.514955 -0.31781384 1.6162419 1.8409096 2.0221581 4.6753535 -1.8979522 0.18665817 -0.5997607 -1.1758271 2.9194753 0.47162956 -4.266484 -2.2300682 0.5915842 -0.2057116 -0.7966887 3.9448044 -4.1105146 2.3146565 -5.3037934 -2.0729785 -1.2253858 3.1385527 -2.2412696 3.3110473 -1.8575057 3.9078798 -4.1324 -1.8089758 2.6712735 0.099041015 4.60775 -0.15129343 -1.4883296 0.48633808 2.7701924 0.31679985 -1.4213314 -1.2250085 0.77000046 -1.5879993 1.8936913 -0.71723115 -4.206506 1.8947296 4.8959894 2.6980238 1.1637206 2.1262672 -3.3419685 -1.0819421 4.1898427 -4.7041473 0.87963426 -2.1290941 2.3189924 -4.387074 1.3962574 0.29055214 1.6484842 -0.39982685 2.9391496 2.1403124 5.6043234 -0.8838435 -1.7881203 0.17439221 3.1012547 5.0853 6.3345814 -0.056271836 -0.08475667 -1.6177943 -0.0033842623 -2.8259892 -3.8318486 -0.266941 -2.2412524 0.24906026 7.904745 -1.9198972 1.3034873 0.980298 5.875223 0.5186517 9.696775 -1.1213081 4.092214 -1.8513776 -0.76909435 -4.8191853 0.066966206 0.8623807 6.3788514 2.603479	Glutaurine zwitterion is a dipeptide zwitterion that is glutaurine in which a proton has been transferred from the carboxy group to the alpha-amino group. It has a role as an anticonvulsant, an anxiolytic drug and a hormone. It is a conjugate acid of a glutaurine(1-). It is a tautomer of a glutaurine.
10953804	-1.200966 1.6983232 -0.75988275 -2.7093248 0.33208272 -4.3445616 -0.031841666 2.037907 -0.81849074 0.84111655 1.0462117 -3.0847886 -0.75281566 -1.5188532 -1.3441339 -1.1182058 -0.1611599 -1.1583693 -3.8781083 1.5962806 -2.4120607 -3.4457817 -2.3804479 -3.156735 -0.8541009 0.50640345 1.4985143 1.5108483 -1.130255 -3.3974576 0.3785097 -1.5100402 1.0388665 2.9838438 1.4862108 2.4384446 -1.3272674 2.1744983 0.95066094 3.4751034 -0.5041386 0.513399 -0.8992157 -0.26146805 -4.1270003 0.3652658 -0.78819734 2.4542825 -0.97994655 3.7339704 1.4469465 0.49779534 0.62453324 2.3780458 2.8108244 -0.4098121 1.9346155 0.92210674 0.09883549 -2.0260103 -0.19531941 -1.163884 4.063424 2.2566268 -3.3846076 2.7290237 2.5780897 1.1873926 0.23289256 1.0366055 1.2037424 2.3594983 -4.148061 0.20935872 -2.2194073 -0.68512285 -3.0118544 0.53186774 0.9839017 2.503949 -4.552978 -2.1476421 -1.4621943 3.2566504 2.580251 -2.4595084 0.06258595 2.000256 3.3553395 0.46732092 -0.7658088 0.73751205 -0.7947142 2.773232 -1.2111511 0.27187532 0.8608246 -1.049097 -1.1383948 0.86263055 1.5643322 1.1743884 -2.2176282 -2.1039383 -0.23050088 -1.2957071 -1.778379 0.08762963 0.049335912 2.994527 -2.960489 -1.3438768 -2.8999584 0.2993248 0.9847473 -2.3769789 0.92796683 2.6778047 1.4101795 3.2084825 1.0568191 0.84982556 -2.3202906 -0.6336146 0.94340086 -2.849098 5.0719347 4.845896 -1.3632404 1.7259985 3.808079 1.2143869 -3.3700185 4.2492757 3.2311862 -0.5104796 -1.2930222 0.00430423 7.7072263 0.97585607 -0.8388171 -0.9209798 0.7447079 3.4961188 4.570861 -5.507091 -2.109715 3.7629848 -3.757938 0.54355514 0.89499766 0.13533114 -2.4774208 1.7714489 -0.11421648 0.44363454 4.950176 2.012316 4.2274423 -1.0488409 -4.9947953 0.1135266 -2.3335567 -2.8037968 0.70291936 -2.868736 5.161861 2.3087509 -2.9250422 0.53412306 0.5135874 2.776619 1.6015105 0.46583068 -0.23941867 -1.9929808 6.525676 5.2270584 -4.805809 -5.5639305 2.1269078 -1.3546672 -2.8715925 1.3179278 2.9956756 2.2423 -1.1359415 0.10595233 1.9078737 1.9058024 4.089814 3.2449884 1.3334955 -2.0596068 -1.2093447 1.0300792 1.1216204 1.8922358 1.2685438 -0.7045039 -3.0574963 -1.4997356 1.0143445 2.7249255 -0.5478188 -1.0057373 1.9228611 1.3423305 1.3466038 1.8937923 0.0061074644 0.31900755 0.1011389 -1.3877051 1.5247732 1.7097601 -3.1704154 -1.2446901 2.0037506 0.47392952 -0.063567095 2.1811178 -2.4713984 2.4248497 -4.4554634 -0.16225025 -2.172979 1.9506714 -2.6401124 2.2670584 -0.31417298 1.065696 -3.8675163 -0.9938946 1.0784146 1.9079801 2.174967 -0.029383857 -1.5128027 0.009359181 1.0851618 1.1654373 -0.06766844 0.047763348 1.4291806 -2.2379677 0.030596374 -0.4990766 -1.8586427 0.8346674 3.5333285 1.2412258 -0.4011331 2.1760497 -1.1481154 -0.5582141 2.9738748 -2.8849685 0.9821974 -0.19451354 0.77663225 -3.044619 -0.634992 -0.54184616 1.1054566 0.21977909 2.271278 1.5132107 3.054538 -2.0633483 -1.4097362 0.7156646 2.1261413 2.3834045 3.207858 0.44263446 -1.0085356 -0.5380424 -0.6854035 0.3092218 -2.8188477 -0.2107814 1.0570197 0.2014177 3.6095157 -1.8141962 0.600108 0.63069594 1.8849591 -0.31011403 5.2974987 -1.7427944 3.2816103 -1.9461448 -0.85609007 -4.4668756 0.08415121 -0.0996444 2.4380436 1.7221326	(2S)-2-acetamido-4-aminobutanoic acid is an N-acetyl-L-amino that is the N(2)-acetyl derivative of L-2,4-diaminobutyric acid. It derives from a L-2,4-diaminobutyric acid. It is a tautomer of a (2S)-2-acetamido-4-aminobutanoic acid zwitterion.
44176425	5.817023 8.695556 -2.9118402 -6.397228 2.0564275 -17.310242 -13.573156 13.195745 -8.818422 13.794014 26.105476 -20.61468 1.0261095 16.401093 12.567876 -17.257137 6.8488755 4.4702916 -23.307898 7.68361 -12.660991 -11.861403 -6.443099 -14.149438 -2.191865 1.8157263 5.7610903 18.334713 -16.900171 -15.733442 -6.8018823 -5.7605004 -4.18576 12.789692 8.423259 13.515922 0.08040275 11.304884 -4.0653553 0.074585065 -3.0250647 -3.7846382 12.946257 -2.5871632 -10.789538 5.8803844 11.625117 -6.0113654 -6.674108 2.8618546 12.463872 4.6475067 11.245548 12.425868 -9.093408 2.2300272 -12.207618 -0.9247739 -2.7754729 -7.713684 8.12868 -2.915831 -7.4263396 4.8146353 -5.799013 1.8312447 4.0474577 2.2240674 1.0707426 -4.756012 10.950984 -9.928807 -6.165628 -1.6608523 -5.0249767 -8.525288 -10.960715 18.779 17.71462 20.790617 6.670835 -6.341041 -4.650594 14.363679 -1.8582563 -0.95037127 -11.823462 0.17288423 18.516558 -3.0724244 3.548592 -1.4233329 -2.2209394 0.3205992 -0.11665401 7.49946 8.784537 -2.5716076 -12.934258 10.428288 -8.330054 -5.0083694 -14.177149 6.582658 -4.067433 9.473723 -3.2491379 -9.663826 7.115535 8.890411 -20.057934 4.6935306 -9.567188 -15.212219 8.3295965 0.8150456 -0.1775881 4.60148 -0.37100914 30.246605 19.023338 -3.3182328 -5.4706244 -4.6975555 16.297928 -21.349203 18.924868 6.367819 3.2957003 12.761947 13.498842 -9.128251 -9.208927 5.1942835 12.544212 -0.80671644 7.6413417 -5.879289 14.850729 14.948266 -12.843407 2.5991678 7.263192 2.5136144 22.939764 -14.361998 -17.657566 14.5921755 -6.161488 -4.900402 9.948829 -14.415305 -9.826189 -1.8869673 2.3334882 -4.9504232 0.90828824 5.05563 14.089842 -3.1371326 -3.4803991 6.6694355 -10.915965 -1.592629 11.581301 -3.0209312 13.715673 10.734451 -10.997515 -1.6357318 9.261713 11.844611 5.841056 1.5897189 -2.3133285 3.5144856 17.03278 10.190795 -11.038387 -3.4094234 8.341802 10.203124 -16.238892 -7.1609774 5.6309943 7.268458 -14.733768 8.599079 -0.34322196 4.0992656 19.078321 14.130843 4.38585 0.21976168 -1.3108759 -2.760327 13.482048 1.3238322 4.0947847 -0.09867517 0.7223282 -16.89107 7.7032833 10.386651 2.2292564 4.07498 4.3425164 -8.893777 13.025886 5.8053274 -9.079814 11.714805 4.1989975 -3.1605296 12.4983 -6.8171806 0.25406453 -6.494968 -1.8994943 -4.439851 0.7968293 -3.1379275 -18.805035 -1.2944565 -12.128906 -5.866661 2.2242315 -0.27567583 7.7873635 4.855053 3.7197452 20.171213 3.8606248 -3.3793063 0.06470676 -4.618571 4.10669 -3.1704607 -8.238771 -13.286877 -2.3260753 -11.32616 -9.822672 -1.0800883 -6.320779 7.178735 14.688276 1.7098825 -10.438197 6.1765666 7.5888314 14.370376 9.354691 -2.7628844 -10.236188 -5.4821315 8.494438 -3.5661473 -5.826303 -17.210217 6.6660447 -12.068064 -6.1391754 4.7362227 -6.9314156 -2.0246272 8.187686 5.028139 8.35705 5.275698 2.5504725 -8.978372 2.2849243 25.520834 13.421069 4.410508 3.150671 11.7230835 7.1797104 -8.606153 -20.364635 -3.3223717 -10.231127 9.101902 19.914215 -4.411433 7.10091 1.5776759 19.661663 10.389572 18.980423 2.1743445 16.038528 -1.0386162 2.29985 -8.59733 -0.17334345 4.915836 14.812227 10.246694	NIR-3(2-) is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine units at either end. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a cyanine dye.
25195429	4.07346 7.461055 -4.338893 -5.0819607 0.8900565 -17.72967 -13.990082 11.722454 -6.476401 12.263678 25.833939 -21.112644 -0.5183231 19.042688 14.124592 -15.913491 8.809187 2.812891 -23.703096 7.993743 -13.179047 -11.991814 -3.6593404 -12.199278 -0.3883996 0.07113719 3.078374 17.776861 -15.673284 -15.05299 -6.6695204 -6.3334613 -1.6606699 13.092798 5.7122297 13.132344 0.098207265 10.477724 -2.9764328 0.0029316265 -3.495462 -1.9800556 11.161535 -5.8585052 -7.1370735 5.326656 14.803061 -8.031476 -5.932813 4.0270185 12.877243 2.5264134 12.200581 13.834213 -8.601071 5.006575 -13.34324 -2.261356 -5.4643707 -7.272002 8.810529 -2.7646484 -7.5941367 3.3440895 -7.2570434 1.4629794 4.5415297 4.445396 -1.1349493 -1.6676325 9.612218 -10.572271 -5.9452796 -3.0082157 -5.443862 -9.523397 -10.545455 19.10953 20.560432 22.165121 8.340741 -7.6071315 -5.402231 12.509747 -2.2168264 -0.79048234 -12.045512 0.46543574 18.119295 -3.23889 1.8762196 -4.4657393 -3.9252949 0.22616817 0.59767747 8.735037 10.176232 -1.8544455 -13.979508 9.337788 -9.110879 -8.291532 -14.541328 6.9026413 -1.9760059 7.009025 -2.0842934 -10.79242 6.391238 7.8225107 -20.028168 4.3171673 -8.432368 -14.581545 10.670774 0.8311884 1.7756993 3.2621667 0.061089307 29.38516 18.200178 -4.8709803 -7.045894 -5.9916596 17.455091 -18.72311 18.728336 5.429566 2.4912097 12.490921 11.958582 -7.4788494 -11.011374 4.6651173 14.030629 2.6656058 6.8831697 -7.8545556 12.558811 16.8863 -13.178006 1.2312021 4.1219645 2.09061 22.826597 -12.249476 -16.68743 13.078248 -5.5055842 -4.572858 11.830742 -14.950103 -13.413433 -2.1556532 0.9341271 -3.7115817 3.2300308 2.988002 10.762579 -5.278904 -1.9595435 4.7690024 -11.727345 -1.2836484 11.872521 -4.699444 15.636861 10.02048 -12.315538 -3.8210573 9.743724 10.281467 8.4028225 0.92072535 -0.35546106 2.554424 15.150461 9.908717 -9.422021 -1.2919793 9.0392885 9.429282 -15.296169 -7.943321 5.147558 4.4847164 -16.805979 10.993895 -0.49651214 2.7393458 19.748827 10.576012 4.223704 1.9137528 -3.0089462 -5.17123 13.398625 -1.1380737 1.1732507 -1.625624 1.382514 -19.207432 8.063873 11.1953335 0.3996043 5.892335 4.6580524 -8.056216 14.366525 7.3408694 -10.204724 13.910124 3.2860842 -0.10956339 13.398559 -5.0827303 0.21937782 -4.5089498 -4.301571 -3.9798245 1.8699054 -7.770051 -19.236149 -2.9359083 -10.681685 -6.72112 6.4312763 -1.6487308 10.465203 0.6311221 6.151477 22.597431 4.5231633 -3.5761657 -1.1108942 -3.680147 2.6957383 -2.1678145 -6.6983356 -11.352583 -0.25127667 -12.104528 -10.395668 1.4889263 -6.610383 4.6338973 16.765976 2.4092357 -10.88702 4.372196 6.3656063 15.3226 10.933847 -3.4733708 -11.711577 -4.900239 7.7514853 -2.8953729 -1.6757091 -18.479845 6.323164 -11.479711 -7.5709176 7.142379 -9.613327 -2.5631983 4.897717 5.97983 7.090207 7.1791253 6.4598823 -9.475998 3.1560526 29.094313 16.354269 0.403543 5.3149037 13.380989 5.8045845 -8.381305 -20.338522 -5.978369 -10.3764925 11.731966 19.28451 -6.8601265 8.288331 0.8263911 18.268265 8.418188 18.879698 1.5382148 17.689623 -3.336118 2.806997 -9.45149 -0.502499 5.1944604 14.521723 9.611484	NIR-2 dye is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-2(2-).
5283523	5.6581655 11.684108 3.9024618 -11.792323 2.9675598 -10.961522 -5.1282477 11.043392 -8.073966 7.350639 12.42901 -13.222532 3.376598 -4.5760803 -2.8406727 -7.357103 0.32074428 11.298496 -18.598486 0.7418349 -9.399038 -6.1948733 -0.6107033 -21.189293 -6.7021976 11.849349 0.26100278 16.267853 -11.015854 -10.23101 1.2966106 -8.074809 -2.4728007 10.272835 14.704111 10.301305 -7.305755 24.341867 -3.1222706 10.904067 -5.054865 -13.581704 -2.7817562 -7.1153584 -19.316013 0.36688727 -3.0096264 5.948507 -2.2771819 10.498011 14.899061 6.80941 10.867702 10.393824 10.107274 -13.27589 1.8376119 -2.779744 -1.4579551 -6.9241705 -2.731039 -19.392859 2.853592 24.192307 9.345195 2.2442966 -0.3101593 -3.136705 9.895039 -3.0899487 -0.13406779 -1.0954745 -11.147141 11.290885 -3.5722668 1.7565197 -5.1499496 12.273595 3.3629012 3.9687414 -11.068797 -3.1935642 0.26171902 11.9990225 2.8285828 -0.27174893 7.9495144 6.704626 22.519093 -12.516575 4.2004547 10.139985 11.645488 -2.5062118 -0.55564797 -1.924263 6.8276134 -1.8332667 11.67702 11.696809 11.187437 8.723576 -10.373222 -2.0810487 -17.126526 7.559401 3.7971663 0.4653327 7.00296 17.515238 -8.655319 7.4847426 -15.414512 -2.760462 2.6918206 0.43484727 -5.010135 6.258801 11.517854 15.542482 21.664875 5.690408 -13.073291 -1.1004887 8.672556 -27.8085 15.365398 21.335304 2.0316236 14.410315 20.567846 -11.135392 -8.820375 9.724846 16.064993 -4.558393 9.396505 5.698525 24.951157 2.530877 -11.260015 1.6464769 -0.48222962 8.604973 21.169415 -28.611893 -8.478012 21.370378 -16.609907 3.2481682 6.9851837 0.69249713 -15.010738 4.285712 -9.1756935 7.8319182 12.242425 20.717566 28.702272 -3.5504756 -20.021711 4.552884 -12.245632 -13.004181 13.6144285 0.24064484 13.477912 16.719904 -11.057554 12.692598 9.682547 16.603777 -1.4608009 1.9922922 -5.121456 -1.7355052 26.36095 9.105333 -19.298145 -20.746672 1.8519874 2.4128857 -9.007869 2.5407522 13.635382 8.370717 -2.6281996 0.9379964 9.1169195 14.17974 4.162622 24.640343 -2.3957732 -2.238291 -0.71934855 3.1256204 4.948796 11.862704 6.6990447 3.051196 -14.137105 -2.0822961 8.182915 7.3508034 4.5733175 -11.222285 1.7569188 0.84447235 1.6658099 4.1345797 -7.9628277 -1.2514428 8.979119 -16.414108 0.59156495 -1.5135782 -11.164102 -2.8215404 19.285742 -5.5972753 -7.889677 10.946487 -10.501448 10.240662 -32.23754 3.3550763 -10.201837 1.6108639 -11.73318 11.392889 2.7342927 5.450265 -10.065539 -9.302854 1.5206373 1.3779199 22.559052 -1.3337291 -9.41664 -0.44012415 -1.6902715 -3.8954341 5.8639684 -5.2155533 6.6608214 5.235897 2.7816265 -4.381012 -5.6444597 14.133125 11.338169 -1.9998947 -2.601969 1.8040121 3.6450975 -4.5854015 11.029461 -15.198007 -11.826894 -6.6530075 3.53424 -10.637436 -0.8778143 -8.0381775 11.784315 -1.215751 1.9183445 -11.280607 13.081413 -7.4911346 -9.146432 -5.488434 4.4112706 2.1726646 3.6197715 23.038202 -7.9930634 -10.996434 13.034838 -6.7571025 -7.50198 -1.9949772 -7.549656 -3.959849 15.423564 6.6871395 4.42815 -5.3776417 11.50807 9.117209 15.14052 2.7893178 11.625073 -1.7313904 7.787999 -12.172065 7.9153266 0.3359233 7.741296 10.442463	1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are palmitoyl and oleoyl respectively. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
135444742	-3.0214114 9.24688 -5.276117 -3.3164504 0.35779676 -9.079204 -4.1399574 6.5958166 -3.1612566 1.8925601 4.1180673 -9.408978 0.62530637 4.7641788 -0.087698765 -2.8280575 2.6395295 2.0253944 -12.560116 5.776782 -8.727294 -6.0315847 -4.526701 -9.8212185 -3.2773504 1.7980909 2.0109298 5.341163 -2.9496417 -7.563698 -0.5596797 -3.4712658 5.9111576 10.599588 4.305943 8.608188 -0.08101876 4.372162 0.6519118 2.5567725 -0.6347678 2.0716894 -3.1697235 -3.8522537 -7.435021 -1.2240505 4.527606 2.3799453 -1.7495992 6.599822 7.024713 0.25505662 3.0719028 7.511485 2.0228841 -3.8959916 1.5487846 -3.6840146 -4.914186 -1.2221725 0.20931877 -0.2726393 4.10037 4.068004 -6.1292186 2.7235484 3.4005163 6.5087576 -0.63920337 0.5224111 2.7328086 4.922478 -8.648845 -2.224019 -3.2394245 -1.8772658 -6.818583 5.4737444 8.044584 8.605462 -3.3223407 -9.346805 0.6595676 7.462231 0.89138407 -3.4692214 1.6525898 3.1596508 7.683886 -3.5976374 -2.2022252 -2.4880545 0.11099954 4.735981 -2.403926 4.1406097 0.94204473 -5.0203013 -6.3873386 1.0461543 -1.0006588 -2.4851089 -10.501319 -4.6514344 6.6569586 -1.9587479 0.55479705 -1.4718559 -1.1425432 7.501127 -6.189875 -5.7203526 -7.1406603 -2.026858 8.624331 -5.7567244 5.493737 3.8042371 3.3782933 10.28908 3.9864616 -1.9253817 -11.536496 -4.744175 10.198749 -6.3373933 14.21155 7.9058404 -1.5219862 7.188311 10.31382 0.12689087 -12.186503 6.926451 13.0475235 0.7749918 -0.7610639 -3.614831 12.388436 8.206059 -0.46833897 -6.392267 2.484335 11.00745 11.213966 -6.2673316 -4.5244904 8.440366 -9.563582 1.490147 7.1280456 -1.1213498 -17.248209 1.3062564 -1.5325656 -3.294115 13.764485 2.064487 5.2258744 -9.500292 -7.205345 -1.0593238 -10.531199 -5.019078 5.9146633 -9.588368 14.046493 7.6532087 -5.931773 -3.6162632 -3.425264 -2.3397126 8.290239 -3.7139318 3.5817056 -3.7163455 9.179049 6.7134757 -5.0235724 -1.3438939 6.783608 -4.527805 -4.8130937 1.0076548 9.843319 -1.280816 -4.666409 3.2541857 4.3386636 0.8416536 13.330407 3.8192968 -0.22417918 -4.653652 -8.514041 1.6617968 4.71994 1.2645539 0.5822242 -3.1266758 -2.3666372 -10.351761 4.456727 8.133652 0.41898307 2.1837366 4.6611376 -2.3325605 7.162907 4.1751833 1.2978288 9.687159 4.8093038 1.33281 11.299733 3.323474 -3.1556265 1.2405224 -0.5772656 -2.0411634 2.803962 -10.084669 -10.423272 -0.095198244 -13.327239 -1.5676055 3.293723 -3.5542817 -2.1574037 -1.5857059 -3.281498 6.218328 -4.263336 -3.0010564 -0.46024346 2.2910185 4.387446 1.1037537 3.4795463 -0.008767068 4.8841066 -7.366753 -5.5529623 -0.7343433 -0.21540067 -6.588727 5.0191402 -0.23002909 -3.4428475 4.5358233 11.579077 4.827982 2.480517 5.715217 -6.388505 1.8589177 8.724353 -9.232994 0.7865062 -5.842627 -1.4359008 -7.4558697 -7.4878774 3.7053475 -7.7427006 0.81737924 2.0033207 2.01986 6.1749067 0.8240361 0.017482728 2.2910874 3.113623 7.1555014 10.502933 -4.1912994 3.021833 1.8247092 -0.9598229 -2.0722322 -9.709089 -5.648813 -0.6265764 5.3794703 7.7406244 -5.405903 -0.20677201 0.07152337 7.1209974 -3.9285183 6.0042257 -4.355927 10.656303 -4.8643947 -0.78789747 -7.9049635 3.0586028 -1.59379 3.0291486 4.8623	5,6,7,8-tetrahydrofolic acid is a tetrahydrofolic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 5,6,7,8-tetrahydrofolate(2-).
135398075	1.6000274 5.8415756 -1.7025678 -2.3540022 -2.134874 -4.4605412 -6.950163 1.5935404 -4.1517897 4.802185 4.0212216 -4.555334 4.6650844 8.936053 3.4458876 -3.0451372 5.8518066 0.69767404 -6.428035 5.403783 -4.749228 -2.454943 -3.053302 -7.671358 -2.5911167 -1.6218176 0.054967433 8.330377 -2.9596598 -3.8260431 -2.8613222 -1.729319 1.5390391 4.613636 2.7543154 2.6617641 1.2336487 5.632723 1.1537052 -0.19684824 -0.4244618 0.282314 4.228766 -4.5753503 -0.7289624 -3.5103114 5.032798 -4.1199646 -0.48303723 2.4235058 7.472225 -2.5281162 4.374546 4.473114 -0.57232124 -0.26267418 -2.014146 -5.424715 -4.3675375 -0.20865358 -0.54142654 -1.4764359 -2.976942 7.1068363 -0.16825306 3.4383664 -2.784895 0.39010766 1.954838 1.8782 0.06571296 3.7408624 -4.6495605 -1.3263721 -0.9232332 -2.5677738 -5.4111166 7.420129 5.3449893 8.3753805 -0.12072939 -3.182639 1.5866055 4.1493287 -0.82703173 -2.9386063 1.6155331 -3.0001092 8.163745 -1.6576434 -0.8263932 -0.273712 1.654149 2.0501397 -0.17814602 2.9771886 -0.33959663 -1.5087407 -4.7021956 -0.246704 -0.30486152 -5.044062 -7.3840933 -3.1987407 2.1816523 1.6980759 2.1397245 -6.666884 -0.9259008 4.185308 -1.0228283 -4.0234175 -6.7076373 -0.38295615 5.150305 -3.1943216 4.071333 -0.008295976 3.075254 6.041109 3.1414082 -0.9715866 -5.934258 -1.7480867 7.6776094 -9.284189 6.646022 2.2912169 2.43663 4.0366 8.341512 -1.878168 -10.360677 3.7729414 8.519207 3.6111088 -0.61552554 -1.3217108 5.344583 6.4668055 -4.970905 0.24214341 -0.3788406 4.4214044 8.151041 -7.4247403 -1.5297878 2.0673482 -6.374051 4.57218 4.1202893 -2.7462075 -13.540064 2.4448023 -1.0797485 -1.1312386 3.969317 3.990233 3.9053917 -7.104399 -3.3613913 2.4878702 -3.6189167 -5.349012 3.6095486 -4.2840433 7.9488945 5.6597304 -5.052052 0.4119355 -2.1472688 1.4301045 3.9638224 0.43269083 2.7675343 -3.3506434 4.537721 1.729634 -3.3883681 -1.0623004 7.7337985 1.2981832 -3.882966 -3.2441287 6.765945 -3.5844703 -11.213999 4.9744463 0.2961668 1.7788341 8.456866 3.150818 -0.56928307 -3.0309446 -4.1353316 -1.0854702 6.787364 -0.7630248 1.1680315 0.60650843 0.14624912 -8.674802 3.5967975 3.6821194 -1.3255781 1.3149024 2.267116 -1.0089982 5.4333844 5.051642 -2.4612765 7.5421033 3.1038287 -2.2867882 6.625128 0.52560335 -3.8197637 0.68664706 1.7197187 -1.2561878 3.605036 -5.5742207 -4.62784 -1.0224619 -10.7864065 -0.075629845 3.5157945 -2.647609 1.6950105 -1.8346115 2.5506577 6.6329856 3.309449 -5.608912 1.013658 1.9745473 0.9689604 -0.42004415 0.69314134 -1.2133739 2.1655512 -4.4576707 -2.5998802 -1.434953 -4.351151 -4.226939 3.369551 0.7808188 -4.6728578 1.1200104 3.0772557 4.471441 3.5679328 -0.53895414 -0.7270348 0.93414855 4.457589 -6.4323397 1.1565042 -6.0305223 -1.5243663 -2.2821333 -8.745415 -0.00029352307 -6.9115663 0.30970362 -1.2334051 -1.5139563 3.2175925 2.7540839 -0.2181216 -1.6275342 1.5977706 7.8521523 6.896541 -6.709945 2.1793923 5.3088746 0.40910357 -4.2102027 -9.356631 -6.006765 -7.5040283 5.1709213 4.1861405 -3.5912347 2.8716347 -0.50789434 4.597617 -1.1660653 2.8375554 3.074066 8.471142 -2.3984265 2.06949 -3.8837337 2.8408682 -0.48775917 0.13508919 5.6972876	Dehydrosecodine(1+) is a tertiary ammonium ion result from the protonation of the tertiary amino group of dehydrosecodine (the enamine form). An intermediate in the biosynthesis of aspidospermaand iboga alkaloids. It is a methyl ester, a monoterpenoid indole alkaloid, an alkaloid ester and a tertiary ammonium ion. It is a conjugate acid of a dehydrosecodine.
6365232	-0.25151598 -0.09840049 -0.52707344 0.72018236 -1.028241 0.6519328 -0.6079364 -0.73166656 -0.14693075 0.37314966 0.2988609 -0.18597627 1.0648104 -0.6321573 -0.40452814 -0.99371266 0.72244203 0.1407466 -2.2731664 1.0347636 0.44717413 0.83747447 -0.6558533 -0.7671806 -1.105996 0.29568842 -0.6087542 0.5834495 0.119757906 -1.6723778 -0.21694024 -0.01036134 0.18024687 1.0811008 1.7263856 -1.0544852 0.37975162 0.04269147 1.5777661 -1.0145217 -0.3143977 -0.6723021 -0.48341638 -0.43051165 -1.1154689 -0.11445345 0.82509947 -0.5141121 -0.8743645 -0.764498 1.5011024 0.5025543 -0.018097097 0.7607251 -0.602103 0.15826862 0.19058642 -0.5851177 -0.19155839 -0.69182235 -0.6454529 -0.33208114 0.18119872 1.1910536 -0.33547613 1.0699089 0.4697603 -0.1639504 -0.34538442 0.7895128 0.13566528 1.3374298 -1.0639386 -0.5087075 -2.0744827 0.84636384 -0.6139457 -0.17938635 0.36022252 1.5000672 -0.14573978 0.038741495 -0.5084746 2.642575 -0.75499725 -0.89384025 0.5499848 -0.39443442 1.0608451 0.59808445 -0.5283723 -1.9471375 -0.5448818 -0.031118419 0.44317514 0.16729563 0.9167964 -1.0088848 -0.3903707 0.59350246 1.6216165 0.40114173 0.20908074 0.07451869 -0.6438548 0.22086412 1.0060428 0.6240126 -0.8993388 1.0598506 0.1616582 0.1370163 -0.09037838 -0.68394506 -0.17044753 0.51341665 -0.04451228 0.33844498 0.40859425 0.60790884 0.022088856 -1.4051211 0.15589911 0.14039567 -0.19255047 -0.17506848 0.86549145 0.467083 0.29136178 0.3349004 0.7148056 -1.4496211 -0.7686069 0.26737002 0.64802516 -0.5696524 0.063605934 -0.76400685 0.66112953 -0.03562641 0.13042408 0.8403206 1.8688477 0.19926023 0.87764925 -0.70385724 -1.8987962 1.0433074 -0.7377485 -0.20783225 0.025743984 -0.5795002 0.28356925 0.4191996 0.22833826 0.70831275 -0.24723646 0.9218238 -1.1175957 0.5602891 0.4075072 -0.10150598 0.28226653 1.1213758 -0.10240249 -1.6949043 1.5955663 0.9230772 0.23900767 -0.27230334 -1.4004254 0.002405256 0.814763 -0.88165534 1.0153244 -0.73271424 1.1074284 -0.7298739 -1.0943404 -0.84433985 0.3813376 0.07229541 0.94714564 -0.5292802 0.13424318 0.52568996 -1.3486923 0.41462907 0.6546719 0.35882068 1.9091998 0.8637055 -0.8019534 -0.547652 0.24061947 0.00012597069 0.49673373 0.45129502 1.685013 -0.29588583 0.96341085 -0.14993124 1.0696949 -0.26159447 0.101353504 -0.8234733 -0.50726765 -0.37119436 -0.06194347 -0.18768156 -0.108195715 1.6267698 0.43230897 0.06684555 1.8853344 0.8469 -0.96879095 2.1725326 1.1701845 1.3738706 1.3310096 -0.76889765 0.27599293 -0.6550559 -0.84275866 1.1523793 -0.66258943 -0.8271256 0.13657765 1.303084 -0.03193754 1.81169 -0.5443083 0.6105004 -0.11637267 0.20617452 -0.58422923 0.6704118 0.05277045 -0.007264599 1.1332378 -1.7973766 -0.10356805 0.14135793 -0.587574 -0.17192376 0.7378579 -0.743824 -1.562846 0.2504688 -0.13372706 0.1662851 2.4928358 0.9552734 0.2378881 0.5654208 0.34729266 -1.5724986 0.5868451 -0.5812968 -0.80353403 0.494421 -0.69469255 -0.95302147 0.6063083 -0.8715588 1.3229182 0.39869788 1.143735 -0.83852893 -0.17555079 0.12101767 0.32600796 2.2523153 1.74587 -0.9161086 0.68864125 1.8713328 -0.14738865 -1.0000936 -0.54283184 -1.5055593 -2.4101727 0.06342569 1.1281959 0.0070024133 -0.9383248 -0.32811385 -0.101277806 0.47945148 1.111059 0.5111518 0.7746551 -0.52497804 0.4217944 -0.66477346 -0.35705253 1.0997336 1.258188 0.27073765	Selenocyanic acid is a hydracid and a one-carbon compound. It is a conjugate acid of a selenocyanate. It is a tautomer of an isoselenocyanic acid.
11958364	3.5855963 11.166546 5.760089 -12.997438 3.9883978 -16.559359 -5.1008806 8.53242 -5.3243093 6.9016576 9.99885 -14.987914 -1.8067715 -2.0507257 -0.19185436 -7.431997 -0.2441979 5.8596263 -25.989252 3.5186543 -11.762908 -12.711774 -3.9512553 -23.413124 -8.763173 14.330856 2.8824346 15.142234 -9.028595 -11.416585 3.4768147 -9.108392 -0.53037304 13.450098 18.990227 10.435755 -10.0544815 25.89269 -3.2697191 11.947004 -8.28975 -15.078433 -1.8101387 -2.3045034 -17.182974 0.041923434 -4.7200327 8.484939 -1.8224446 19.792807 14.370066 6.1895375 13.886613 8.648876 14.05758 -11.313079 1.6852247 2.872282 0.30279863 -6.828933 -1.6507462 -21.282635 3.4806192 22.325241 8.049278 0.51743793 0.7709634 -1.0877392 4.1050453 -7.7224817 0.05934012 -1.0796374 -11.000228 11.107662 -3.6498191 -0.86493164 -8.522589 14.075703 0.92784685 3.635536 -15.127888 -5.7892714 -0.23866625 13.696565 5.5983453 -1.8203173 9.20473 5.713463 23.122538 -11.607382 4.5259595 9.670479 9.003921 -1.749436 1.4408417 -2.9862103 5.083065 2.0948257 7.910717 11.811572 12.8286915 7.823403 -13.437784 -1.3670347 -9.124439 10.11403 1.9187169 5.062577 6.680089 16.164 -11.537946 10.577199 -11.533157 -4.7188196 8.488581 -5.8661604 -6.6961775 9.472717 14.578359 19.184925 23.668346 7.8325057 -15.791538 -1.7015362 10.028 -32.581783 18.01638 21.5885 -3.9514575 13.843076 18.588348 -9.31796 -10.523646 12.811556 20.201471 -3.734611 9.454735 2.5200968 27.735102 3.8424432 -13.861162 2.2623043 4.1522655 10.149152 27.314295 -27.858389 -11.999198 24.183088 -19.338284 2.6759138 9.405909 0.6705694 -14.658583 7.2422833 -9.590139 8.198711 15.823125 21.20304 32.048546 -3.645215 -23.428112 4.9244785 -12.091471 -13.3412485 16.1546 1.9033586 21.364456 17.522675 -10.853879 12.151603 9.0856495 20.288689 0.21380308 -0.74990565 -5.9361715 -0.3684324 28.39353 13.923472 -22.308615 -23.259682 -2.7497466 3.8516994 -12.76212 3.2317333 13.256914 6.631116 -1.4935973 -3.5590844 10.292294 14.862694 7.176154 23.136108 -4.3444676 0.5493125 0.03229153 6.0462666 2.2215636 12.004188 10.294002 2.8449156 -9.212724 -1.8993239 7.80816 10.520606 5.2960625 -13.484642 -0.5504048 0.15117358 0.6210562 3.432617 -5.526247 -2.4662879 5.9939313 -17.131517 -1.9509585 2.8795977 -12.084304 -3.058877 15.983465 -9.466611 -6.54766 9.637855 -7.949213 11.382511 -30.86418 0.13073575 -13.283102 0.97823745 -9.171219 14.951587 -0.026071504 3.397715 -7.7949204 -6.7819552 0.9618286 -0.22669667 22.626118 0.87943184 -13.705486 -1.3856899 -3.2059736 -7.198031 5.7047668 -5.7430596 10.657989 8.151277 3.4565337 -8.083749 -7.746986 13.292839 11.39443 0.31465775 -3.934287 6.9201846 6.270128 -2.877548 11.085878 -17.390636 -14.99471 -5.8948855 0.7141283 -11.820131 -0.7426658 -7.594217 10.354597 -2.2140515 5.933471 -8.462379 17.227648 -6.6313996 -8.608756 -6.248414 1.2135402 3.954739 7.777967 25.559793 -6.9664392 -8.345968 15.737897 -4.1050453 -7.932069 -1.9213848 -3.9030373 -2.4201689 20.137367 4.4387736 -0.71909976 -2.8379827 16.352503 11.847108 15.5312 2.1484551 17.997793 -1.7642033 7.778249 -16.931677 7.712103 -1.6554865 10.389245 9.232097	Beta-D-glucosyl-N-octadecanoylsphingosine is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
25010764	-1.2303028 1.3753117 0.04212666 -1.4383546 1.2866621 -4.362865 0.5812453 1.1958305 -3.8090777 3.6255147 1.6143419 -4.7972684 0.974767 -0.22882915 1.368104 -0.7641494 0.16519833 -1.0536247 -5.6599116 2.5813763 -4.6314955 -3.30776 -2.182068 -6.667171 -1.2840838 5.2075143 0.2905801 4.78214 -1.4638045 -4.967155 -1.6969146 -0.8580113 -0.54264396 5.5557947 3.818667 2.367569 -4.564546 5.9589634 0.92448986 5.0810347 -1.3105271 -3.2577035 -0.50299853 0.7966227 -4.020937 0.90390176 0.3629892 0.37786523 -1.208948 3.3675528 2.2556262 0.0608429 2.4552453 3.1740866 4.5121393 -0.9117998 1.5028442 1.2073339 -0.32598406 -1.7425982 -2.7227662 -4.654456 3.0190437 6.4723835 -1.7316337 0.72461075 0.680626 0.35087088 -0.98876184 -0.15660049 1.1161608 1.6580423 -4.373858 1.0961878 -1.9281394 -1.5289929 -1.4502195 -0.49403453 0.9856035 0.23162182 -3.531916 0.33531988 -1.1433622 3.677031 1.8548371 -1.9543757 0.29380995 2.8793602 2.9175124 0.21607304 0.39178887 2.505632 0.8080828 1.5999359 -1.0547508 -0.08953467 -1.1852477 -1.5057584 1.847858 1.7810049 1.6483065 1.5553895 -1.6285224 -0.49818745 -1.3631397 0.32205278 -1.1820108 2.6318154 -0.3515252 5.0042124 -3.0050895 -0.44258523 -4.588188 -0.86994064 -1.7562429 -1.8891058 0.5604849 2.6872885 2.0142808 4.435804 2.7254052 2.5616245 -2.205986 -1.2251191 1.2501067 -4.518811 5.552533 3.7198808 -1.7275558 2.0543184 5.6373353 -1.3103393 -3.839244 4.322959 2.629655 -0.1842522 -0.23305984 0.26130396 7.0758595 -0.27988964 -3.515771 0.09896936 1.0645559 3.7687476 5.3053865 -4.839259 -1.1190282 3.3720858 -3.6735957 1.0470648 -0.33763283 -1.0796533 -3.9074526 2.4262502 -1.2006185 -1.2844878 3.3464994 2.6946313 5.0773673 -1.2278117 -5.3412566 1.5110716 -2.637081 -3.2488441 1.5290941 -1.4418769 4.745146 5.5484147 -2.3161929 1.8767506 -0.3219709 2.5706708 0.23244704 1.8189998 0.10602381 -2.5942826 7.411647 4.0066533 -6.095511 -5.472446 2.7441764 -1.3836595 -3.0464993 0.5937774 4.122867 1.8008101 -3.5541012 0.15786257 2.6707423 2.846998 4.054249 4.928968 0.37431604 -1.9531903 -1.1553065 1.1563168 1.1439089 1.7000906 2.1680882 -0.9105704 -2.6926634 -1.9077356 1.7476943 2.551935 -1.0098839 -2.9147906 1.8229188 0.92129457 0.9385717 0.9046337 -1.1742432 2.228432 2.4396927 -1.8988659 4.2151484 0.94398904 -4.586269 0.48444155 3.636362 -1.3562586 -1.7048055 1.6498319 -2.1744251 3.298425 -8.343503 -0.21459423 -1.3304137 1.2353308 -1.98596 2.279887 1.3978719 2.255432 -3.922824 -1.8984026 1.0687902 1.712864 2.778256 -0.62489086 -0.7145229 0.13448475 0.0708292 1.7610261 1.4650904 -0.9745362 -0.08861891 -1.7536798 1.9131693 -2.1403193 -3.2775738 1.1221211 3.810606 -0.23344065 -1.1923572 3.813901 -0.60709065 -0.9347692 4.0552826 -4.326859 -1.210012 0.23208329 1.9552138 -2.8532135 -1.7093654 -2.9014869 1.6006827 1.6318576 5.158566 -1.4167017 5.4586797 -0.69065636 -1.805664 -1.0070997 3.0890174 3.1569185 4.1116853 1.1668718 -1.6978676 -1.9640937 0.5210849 -3.9740276 -3.3797355 -1.8016546 -0.8669607 0.38539168 3.9987943 0.86248255 1.4409647 -0.11825985 2.981988 1.9708086 5.6214476 -0.37114376 2.0662737 -2.1165977 -0.6118968 -3.5833552 1.375252 1.5506158 5.1446095 0.32268393	N,N-dihydroxydihomomethionine is an N,N-dihydroxy-alpha-amino acid having a 5-thiahexyl substituent at the 2-position. It derives from a dihomomethionine. It is a conjugate acid of a N,N-dihydroxydihomomethioninate.
11865426	0.7363279 6.122595 -0.1300475 -0.053119965 -2.8095582 -6.1828313 -12.999645 -5.7434363 -3.3386457 3.8624153 13.182855 -11.361148 1.2817914 19.164139 7.8182673 4.334068 9.71963 2.430221 -10.140424 12.707526 -4.0227385 -0.774965 -3.0065296 -9.87535 -3.6282618 4.199622 -4.264498 17.967823 -1.032148 -0.58929825 6.931564 -3.0317154 4.506131 8.825523 5.2106037 0.027870975 -1.3894291 5.8377223 -1.2235096 -4.6793327 -5.97999 1.7553374 1.555532 -6.906128 9.506412 -12.111007 7.478462 -10.813244 3.8730617 5.340442 7.500862 -8.921702 6.09827 3.1546907 2.443022 4.658017 -4.564858 0.6454844 -7.1467137 -0.96007127 -6.3743644 -3.4009778 -9.843297 13.538834 4.472706 -8.63356 -0.26120695 0.14307994 1.7583847 1.1916343 -0.15348826 1.8717687 -1.4304864 -0.4457906 2.3313518 -5.9088225 -11.644548 16.334053 12.236057 9.542175 -1.183778 -4.4554 -1.5821917 5.6694465 2.8496692 -7.43633 -2.9629462 -9.170925 20.938887 -7.45763 0.14003463 -2.9447398 -0.24533932 -0.5786964 0.6235107 6.1397824 -1.2180831 0.98942447 0.40469462 -3.3879426 3.474547 -14.081277 -11.853594 -2.9315162 5.973384 6.5517325 -2.8954232 -13.789394 -0.42043948 9.73507 -4.3854747 -3.4695265 -3.4754496 -0.52769655 13.417113 -6.9300222 1.1312983 2.085828 6.1213145 5.288318 7.221875 2.4683194 -4.1836863 0.5317674 14.013736 -18.469223 13.9995775 5.4967136 -5.8246703 6.931345 4.1678863 1.0664221 -15.160664 4.486891 14.424712 9.010222 5.6172442 2.309962 6.06976 10.40883 -9.126712 -1.7716024 -1.5182813 3.1595945 6.4940615 -8.055517 -3.424444 2.9893527 -6.0598803 6.955495 2.6044936 -0.82355773 -16.800257 0.34981614 -1.9132663 3.2962668 10.094624 -0.48667824 6.198424 -8.455529 -11.841331 0.7610555 -8.409329 -3.7275782 6.1952868 -5.624163 10.30944 9.934469 -5.675853 -2.5054872 -0.26589084 2.7652054 4.6373863 -1.3601907 1.4588529 -2.2590837 0.5330919 10.846258 -7.460981 2.6739388 2.7171056 3.9136028 -7.8647156 -4.517062 9.269701 -7.4065723 -6.0977373 3.367301 0.88102865 5.541157 2.6497622 -0.51741827 3.7310853 -0.57195306 -5.478252 0.8291836 4.462069 -5.590785 3.4121764 2.336121 10.252106 -4.170304 7.294297 5.2368584 3.8219428 1.5718173 -3.449257 1.5923095 -0.6999683 7.830478 -3.3411074 3.4850197 1.7312574 -4.5893135 6.998576 2.0772064 0.16116893 0.12471396 -2.4583864 -1.8264775 11.819189 -11.578968 -6.494949 0.10503936 -8.205328 -7.480705 5.8913293 -4.3884797 -0.61518335 -4.1372976 5.359269 7.6635165 3.3364198 -4.456941 1.2170354 4.6831727 -0.6406753 3.530747 -3.3476005 -0.8080946 -1.1567411 -9.234787 -4.420835 1.1542156 -3.8024032 -3.5146334 5.922879 2.022293 -3.9521492 -1.0560918 1.1015447 8.285849 8.651533 1.271874 -2.0600863 -0.04409623 3.978032 -10.785728 0.9521774 -4.7997646 -6.2076983 -4.156192 -7.556989 1.2537823 -12.440425 -2.6603136 -5.4934025 -0.73874867 4.340384 6.523677 0.9203065 -8.82027 0.03673824 11.263067 13.943753 -9.048647 4.0507092 3.3667345 -1.4295869 -5.5077653 -16.253777 -9.789043 -12.908043 7.405611 9.491697 -9.0914545 3.3436716 -2.7198405 9.250175 -0.3016453 0.07765166 -0.13030654 15.696953 -4.2850523 3.7291367 -8.308408 -0.1210183 -7.0926776 2.2050893 9.869117	Emetine(2+) is an ammonium ion derivative obtained from protonation of the nitrogens of emetine. It is the major species at pH 7.3. It is a conjugate acid of an emetine.
24779164	7.601511 11.41792 5.327892 -15.327581 7.9593906 -12.1445675 -6.179477 13.412732 -11.146239 8.684408 16.377348 -17.781746 4.5249715 -3.0056078 -2.7830217 -11.063033 -3.3349993 13.967177 -24.69177 -0.6096512 -11.469236 -9.626035 -0.14405343 -27.11071 -9.500983 17.805738 -0.6503312 22.499111 -14.274817 -14.879731 1.337113 -12.263883 -3.9295785 12.387948 18.375793 14.347705 -10.703555 34.868896 -4.2226915 15.363006 -6.739275 -19.439976 -4.149134 -7.9684253 -25.16631 1.337111 -2.1874168 5.6617475 -1.76488 11.022679 19.557852 6.418428 15.692548 10.304121 14.034067 -18.861528 2.7407417 -3.902975 -1.6134717 -9.291274 -3.1444035 -25.015936 3.4931307 28.663671 13.0004 3.2210386 -0.22759229 -4.7428207 11.582319 -7.0391417 -0.82603335 -2.2616181 -12.501847 15.086414 -3.645516 3.569293 -7.7757936 14.232698 4.3004007 6.3252454 -14.76277 -3.305271 0.25513542 15.044286 3.6071346 -0.38110226 10.688804 9.126647 29.244581 -13.843369 3.5558245 14.3036995 16.112255 -4.372473 -2.1469214 -1.2392617 8.596501 -1.3520626 14.834012 17.418297 13.727695 11.451835 -10.169388 -1.2427793 -24.643797 10.705642 4.864236 -2.2035532 10.720742 24.581768 -13.101882 10.739744 -22.04128 -3.7350774 6.4178023 4.9354467 -5.40811 8.210799 14.282969 20.343641 29.600557 6.406732 -16.703661 -0.4770603 10.412962 -41.99705 21.319502 28.974289 3.552656 19.135355 26.479137 -17.660175 -10.542856 10.667378 17.54468 -3.382743 12.308695 7.1525826 32.451187 1.5182403 -15.893152 3.547795 0.44471207 10.440907 28.35261 -35.68034 -8.731071 28.361223 -21.129236 2.7260895 9.133391 0.5970842 -20.220798 5.306071 -13.006356 11.117495 12.515363 26.61735 37.040035 -2.8722231 -23.441372 8.716179 -15.648367 -17.79636 20.185326 0.55227673 13.282832 24.262955 -12.478105 18.51616 14.476259 23.477942 -2.5070846 3.8487306 -5.593492 -2.2586129 36.423122 11.121321 -26.260073 -29.241335 3.1926374 4.9515224 -11.874427 -1.9461896 16.947607 10.696343 -7.366122 3.2779338 10.895501 19.502996 8.235773 33.087772 -5.3556666 -2.9541464 -1.2145152 2.0649493 3.1363833 16.392973 10.277173 4.769795 -18.41307 -3.0572574 8.275373 7.749347 7.5163784 -14.580439 2.1388593 -0.21582627 2.513265 4.065818 -12.059483 -2.8643136 10.597372 -21.029552 -2.0402257 -1.1622975 -13.800829 -1.4844322 24.538979 -7.5363526 -8.519115 14.7761345 -13.690239 9.728729 -41.762123 2.4856837 -13.266579 -0.19355053 -12.397284 15.672745 4.495854 7.835215 -12.62854 -13.609346 4.4356365 2.0291157 28.752405 -1.126918 -12.480015 0.85818195 -2.15545 -5.2332783 8.710742 -8.288585 8.5008955 7.619028 4.799743 -4.2461786 -7.201016 18.289108 12.061044 0.37462533 -0.73239005 2.7028136 3.847053 -5.581257 13.617712 -18.32268 -15.662263 -11.203229 6.4922066 -13.546397 -1.2198226 -12.542456 18.131334 -0.892125 1.5672115 -15.229539 17.504463 -8.241773 -13.395476 -7.1183376 7.0754986 4.938575 4.9519653 28.283417 -8.963446 -13.164923 16.981558 -10.429164 -9.06471 -4.0764165 -10.495163 -4.9718246 19.806143 9.759561 6.697463 -5.642598 13.568984 11.29874 20.970253 7.7048016 14.306256 -2.828595 12.522575 -16.764097 8.057759 3.262883 9.936917 13.507499	1-tetracosanoyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid and a tetracosanoic acid.
5757	3.8080957 4.2101207 -1.5081993 -1.9129502 -1.036505 -5.542313 -5.172742 -0.22563627 0.33468455 4.6155825 5.9267316 -5.58232 -0.7632423 9.968475 3.191791 1.3449849 7.772115 -0.7001443 -7.024182 5.594465 -5.0756726 -5.1460905 -4.570648 -3.3613188 -3.9820595 2.2852678 -0.08789634 11.492444 -0.2012186 -2.9126947 1.4053464 1.3911952 1.3968877 4.3748493 6.0269113 -0.52584743 0.16218293 3.3257961 -2.3038797 -0.8701237 -5.6854224 1.7978437 7.32802 -1.866459 1.151314 -3.3598564 4.8684826 -3.0641742 -1.393607 4.967958 4.195292 -2.398546 3.2845836 -0.53119963 0.69226545 5.261462 -2.0163674 3.2541718 -1.9649137 0.75889146 1.4201709 -3.7934933 -2.9599967 5.4252334 -1.6183717 -2.1198492 0.50899166 2.9433434 0.57432634 -1.5102756 -2.4383554 2.8214219 -1.1602528 -0.14757037 2.873826 -5.668813 -3.9854302 8.331036 5.3953824 4.1613574 -0.81657505 -2.6241567 -1.2094059 4.148575 1.7424506 -5.7582574 3.3797743 -4.1413465 10.152272 -4.1746435 3.351703 -4.644015 -3.3825357 1.5152726 -1.1348331 2.560267 -1.2665561 0.81765157 -4.837209 -0.99155986 0.9385799 -8.09368 -7.9762335 0.14259121 6.956507 3.0299613 -5.538 -6.1888876 -3.2285407 4.8163567 -5.6492906 0.36104807 4.795243 -0.6268213 7.339227 -6.433714 1.1362687 -0.38541406 3.9109845 6.4883113 2.1625452 2.0446253 -3.707203 -2.5364864 7.8699884 -8.306738 6.6561117 4.505289 -3.8738782 5.251264 2.0594695 1.8225578 -8.49438 0.7241917 7.8457527 4.221178 3.5546615 0.8740623 4.720547 5.8279552 -5.189563 0.32893538 1.1687784 3.8316767 2.4116967 -3.428483 -4.11519 3.0973892 -5.003092 1.9517244 0.8100739 -2.370186 -6.553107 1.9977891 1.9251024 -0.487816 5.2392607 1.5800357 3.2013314 -5.0283127 -4.9918313 0.4760762 -5.1872067 -2.8512688 -5.4542823 -2.5665412 8.382504 1.7079684 -2.2647033 -3.4513829 -2.0555594 1.2769004 3.357049 -0.17061564 -1.397822 -2.505422 -0.60087806 4.5900407 -2.9725618 3.8221858 0.88064605 3.3588128 -6.8907123 -1.0671167 4.9593253 -1.1474093 -1.8063425 -1.0017414 0.33829308 2.6844435 6.4704757 2.2506094 3.152115 -3.6986403 -1.3203149 1.0789912 4.6337395 -0.8309884 1.0659137 2.0752141 4.9089103 -2.4736402 4.2162876 4.0131264 3.9477 3.487022 0.7456819 -0.3643055 1.7830211 4.767175 -0.47097877 1.6428248 -2.7440999 -3.3268118 2.8466322 2.9195864 -0.0447733 -2.1847959 -1.5552522 -0.9919643 4.9174767 -7.433166 -4.1902623 -0.91986495 0.06564851 -4.8255305 -0.14097051 -1.3860483 -0.21410432 1.5368443 0.42737764 1.7142619 4.6914988 -0.31850392 -0.75296265 2.639459 0.78540033 2.1159294 -0.23036784 -4.6602354 -4.225632 -4.512415 -4.456739 2.0983937 -3.7384453 -1.5346512 1.3613487 3.3407624 -2.123178 -2.878648 1.4605812 3.8148353 -0.10714157 3.0852292 -1.3007 4.824245 4.569296 -4.6219015 0.228627 -0.79023963 -4.988969 0.33359423 -4.218234 0.6742 -7.6320415 -4.1216063 -0.0282394 -1.4568653 3.5739355 1.9239306 -0.7935193 -1.9226735 -2.9284859 7.3335214 8.421457 -2.95549 -0.105589375 -0.006447561 -1.9439123 -4.5746155 -8.086994 -6.379579 -1.0179243 2.7211423 1.1321945 -6.852357 -5.9940314 -2.2873507 8.06622 3.0615413 0.053665414 -1.3592895 9.503835 -0.081657305 -0.8063798 -7.713289 2.2085745 -3.707879 1.5195673 5.0220847	17beta-estradiol is the 17beta-isomer of estradiol. It has a role as an estrogen, a human metabolite, an EC 1.2.3.1 (aldehyde oxidase) inhibitor, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid and an estradiol.
53491464	1.4272068 7.1878443 -4.5604177 -4.2116632 -0.021299105 -4.8745117 -10.167919 0.89467233 -3.1949584 1.1347392 6.6599526 -5.4785132 -0.5712932 8.081593 1.1152742 -0.05250752 7.2840114 -0.44429302 -9.49451 7.944641 -6.9241223 -1.4049679 -1.7671471 -7.2526345 -3.9351742 -0.38403144 1.6585333 9.948793 1.2068355 -3.724449 -0.56681913 -0.08793579 4.4836254 8.022668 2.060119 2.7313557 7.534631 2.53767 0.016909271 -1.0495968 -5.024341 -0.009345651 3.3129635 -4.0918136 -2.5893352 -4.341752 6.118147 -7.462027 -0.33040982 1.2131312 7.5434794 0.55184996 4.7575436 2.6733499 0.34340754 3.4331949 -1.9654336 -3.3493903 -5.6700006 -2.348247 1.7404232 -1.9858383 -0.31862888 5.1335816 -2.2467194 2.0418582 1.8871375 2.2063084 1.2156048 3.7675068 -0.5364269 5.2891064 -5.015699 -1.1695665 -4.125345 -1.7770202 -3.268632 6.7731586 10.4324255 7.143549 1.3873721 -3.5093176 0.8457274 4.4944534 1.1750236 -6.6868443 1.9899095 -0.7694628 11.621765 -3.304505 -3.3891852 -7.551127 0.043213874 1.2166198 -2.28354 3.4783375 0.99577606 -1.0001761 -6.2849226 1.7268727 5.4865437 -6.33171 -7.542996 -2.8993542 3.7499044 2.4026608 -0.7441467 -1.0181847 -2.9732356 6.7119856 -2.3448353 -2.1270573 -1.447375 -2.8423347 3.9307876 -6.2365274 0.40648285 4.5853167 2.2903793 5.382583 3.5374439 -5.7356915 -4.2164965 -0.21563277 5.5362267 -6.5326967 10.488925 6.0702076 -1.7528926 2.9594502 6.505193 -1.504234 -13.341456 8.28062 10.264997 4.457216 0.30204612 -3.9643116 4.1383433 4.765632 -0.052859597 -0.32681137 0.6832446 3.9170928 7.5441747 -10.892423 -4.4438953 6.677527 -7.4430614 0.9939476 4.0669675 -4.1256285 -7.9426346 3.8166058 -0.46958184 -3.1184387 5.8017817 3.2911022 -0.9433702 -6.327135 -3.9123507 -1.9834485 -6.120236 -1.1747488 -1.1837145 -7.396943 14.061296 3.1070905 -4.608766 -4.0944486 -4.836052 -2.6548376 10.727796 -1.2299833 4.3078227 -6.173394 3.6296031 1.1479435 -3.2934284 2.7477696 8.183358 1.2426033 -2.998649 -2.4142344 6.3430324 -0.06739581 -8.615584 3.9180725 1.1087003 3.233839 10.007252 -0.6598854 -0.54404676 -5.2502093 -3.1679838 -2.4581785 3.6055834 -3.9698238 0.8378561 3.4761176 4.799684 -5.3800254 0.97364956 2.4048202 0.24738392 2.1810856 0.34531754 -2.443762 5.868797 3.8395452 -2.3068397 7.4623547 3.5416822 3.206324 7.485125 4.419027 -3.5908508 2.0064883 -5.0527577 0.4683677 6.6434603 -10.349806 -7.6900353 -3.095437 -5.969396 -0.3963803 4.7674217 -6.2726965 2.2485554 -0.55451775 3.7176511 9.175909 2.762162 -2.68383 1.1087759 3.9951923 -1.6517706 2.9846396 -0.5560876 0.54138047 0.36414093 -5.9285183 -6.0850234 4.210948 -3.031422 -3.4397888 4.529945 3.3760622 -8.230619 -1.2174191 3.0288477 7.804349 7.5718803 0.41333097 -6.973264 1.9336462 5.502116 -4.526311 3.8837001 -5.5986276 -1.8062115 -1.0497549 -3.7585711 1.3591872 -7.62443 -2.498654 -0.9743538 1.9734923 1.6991873 2.6608708 2.646211 -3.3112454 2.2854223 8.284216 12.47001 -8.823971 0.92141193 4.439892 -3.9182212 -1.7410103 -11.073896 -3.1101875 -4.702134 6.670948 2.1660936 -2.280684 -1.2064916 -3.4124444 1.5368123 -1.4986699 3.5367086 -0.18185054 8.202204 -5.321122 2.5146732 -8.399869 3.5087109 5.912294 0.75274104 4.3257227	N-[9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine. It is an aromatic amide, an organochlorine compound, an organofluorine compound, a member of pyrazoles, an olefinic phospholipid and a bridged compound.
56927994	3.1399853 3.522007 -1.8678346 -1.0668076 -4.4921346 -1.9682382 -4.937115 -0.8171252 1.0858009 7.8422117 5.099573 -4.197143 -1.6265558 11.787638 2.6933806 0.7996058 11.342804 -2.6171503 -8.281364 4.8324137 -4.3012123 -8.612346 -6.380603 -0.3477832 -7.029081 2.0897684 -0.35126552 10.540472 0.27541965 -4.1579094 1.6789751 1.2384579 -2.0118062 4.493941 10.321296 -1.0419306 -0.7780633 4.284493 -4.0504823 -0.34166348 -5.0604424 2.1282003 9.503216 -2.3756504 -0.39466852 -3.2471166 0.96077454 -1.6829692 -1.8189703 5.267019 5.5763144 -5.070325 5.27896 -0.07974456 3.0625155 7.0986376 -2.153119 6.7891307 -2.0148501 1.0039097 5.720064 -4.7937336 -3.676809 11.018647 -2.1253922 -1.8998077 1.8856959 4.7507315 2.967965 -5.571467 -3.7235801 2.0037763 -6.029944 -1.4293771 3.7811232 -4.160996 -2.623093 9.588946 4.35416 5.1969695 -3.3553476 -0.7614529 0.55703366 6.2446156 2.4353528 -4.244859 2.872906 -4.81186 9.562986 -3.592448 1.6940409 0.2308082 -1.86399 2.1921048 -1.8482234 3.728101 -0.73244137 2.9116623 -3.4547462 -2.4057546 2.7778757 -9.149925 -6.612661 1.2657292 4.962412 4.7229347 -4.0621195 -7.324152 -3.1693027 4.980076 -5.699576 3.1987705 1.4736524 -2.0395613 5.452679 -6.4295635 -0.22480854 -1.3183256 5.4857764 6.6264963 2.568534 2.8372288 -2.9318335 -2.9632254 7.3806925 -9.960395 7.7944903 0.68228763 -3.9388835 5.9739537 1.9403052 0.2020315 -8.802711 2.3282428 8.808405 3.6268682 3.7472084 1.3378171 7.9343505 7.0917416 -4.9919477 -0.10787289 0.3961485 3.6582477 1.8226442 -4.3522563 -5.123004 5.1262393 -5.823388 0.74147487 -3.8435597 -1.4480301 -7.8207097 3.581424 4.346787 -2.562764 4.2388263 3.9660654 6.9264183 -4.8966093 -4.444173 3.5350354 -3.931235 -2.1536455 -7.122044 0.71837234 7.08487 2.8680766 -4.4987125 -2.5952969 0.7671039 5.03182 0.32360384 0.6983727 -2.4396057 -2.7393374 -0.81903625 5.2276917 -0.82665706 2.9430764 -1.9885559 3.808211 -5.7699037 -0.9224726 5.1147456 -3.7372558 -5.7179885 0.0024093539 1.9652399 1.4900312 7.412621 4.4067945 2.742345 -3.639235 3.2785244 1.5026155 5.5504975 -1.9363738 2.2722142 3.4093149 3.272112 0.44250166 4.8743596 6.5885677 1.6612732 2.7921023 3.162031 -1.3222336 2.3961146 4.4878283 0.6014833 0.78434634 -3.2173612 -5.630772 2.2366476 1.4312018 0.9750334 -3.8528957 0.46985883 0.27605304 3.3815289 -3.7440274 -3.2520542 0.969262 -1.4928447 -6.3668547 -3.4458065 0.7342619 0.9487866 3.6930952 -1.4016523 -0.09802005 5.4798026 -3.3988929 1.36579 1.780659 3.7400937 -0.7217311 -2.2141387 -7.6212406 -4.9881706 -0.621822 -2.9393604 1.0967664 -4.187933 -0.8494398 -0.16775094 3.672005 -2.5835073 -4.2509565 2.160594 2.0092897 -2.4153583 2.424316 1.8954257 5.9938145 5.5621185 -5.338086 0.5982168 0.4263403 -7.4177027 2.7151554 -6.33617 -2.2082057 -6.5410447 -2.7105489 2.7048988 -1.4053768 4.746737 0.27444547 -1.2809688 -1.9034231 -2.229627 6.0972323 4.081734 -1.9735018 -0.8381164 2.3667686 -0.4695185 -5.6159806 -9.924635 -3.6039472 -1.138521 1.6602337 -0.4722836 -5.981578 -9.075207 -1.9179344 7.7920256 4.1768994 1.4136913 -2.127518 10.521111 3.1817017 -3.0503554 -8.498069 2.149869 -2.661612 0.17383707 5.6774125	11alpha-hydroxy-ent-cassa-12,15-diene is a diterpenoid that is the 11alpha-hydroxy-derivative of ent-cassa-12,15-diene. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.
70788995	0.7478893 10.22374 -0.5893829 -8.779438 1.9351661 -14.720303 -6.104629 7.124881 -3.9115818 4.005009 9.718542 -11.75689 0.60911804 -2.3990617 -0.88137215 -6.0091653 -2.0688684 -1.8927275 -10.556779 5.6775546 -10.167966 -9.320921 -2.9188607 -8.738249 -5.0744486 1.770784 3.3886015 5.985732 -4.736423 -9.160504 -3.1984158 -5.959077 2.0590286 7.3483615 2.1614432 7.2583513 -3.0552416 7.990379 2.6983104 10.478436 -6.083669 -1.611578 -1.7169936 -1.2418613 -8.730279 1.3373841 4.393528 0.37417862 -6.0966005 5.362578 9.294781 1.1082205 2.7828312 7.2427096 4.5785937 -2.122918 4.12912 -0.7207225 -6.1729903 -1.6787106 2.7533748 -1.864682 4.765907 -0.23368526 -4.4462667 6.876183 8.180403 5.7067804 -0.18147857 1.6969897 3.4686651 1.2519898 -5.400467 2.0081835 -5.3601656 -4.3835926 -4.1064367 1.6330061 8.8941 6.2547026 -6.159553 -10.780788 -6.757105 5.0821276 6.830917 -6.790506 -1.9046737 5.1751494 5.343265 3.4228916 -2.4562461 -0.21823514 -2.1889505 5.408583 -3.0391011 2.2175329 4.4004145 -5.5726266 -6.4959383 2.0332682 0.7965954 1.8814459 -6.338164 -4.8479056 -2.9300423 -3.7309413 -0.89615965 -4.5704575 3.3500712 4.6013193 -10.906073 -3.8824127 -5.0198884 2.2456176 3.3158724 -3.805595 -0.67104864 3.2404413 2.4544497 8.335458 6.234842 -1.9356102 -7.724159 -7.486595 7.611865 -6.5373507 11.811929 11.87924 -2.2614236 2.0509062 6.510769 -3.9607778 -8.57813 8.319607 4.4323535 0.9317312 -1.551436 -7.777557 14.182548 1.5333757 2.217075 -4.7046595 0.042167917 8.064141 13.513812 -8.608847 -1.6853962 10.863554 -6.7555065 -0.3414734 5.929898 -2.2701612 -7.5372066 -1.7683406 1.1771024 0.44744185 9.861666 3.7136152 5.080504 -2.5624719 -11.0239 0.08956598 -6.468758 -4.983415 4.524474 -8.200883 13.355843 7.1949434 -9.845597 -5.133041 -0.11802323 5.041091 6.9312887 -3.2145965 5.353734 -4.6128845 16.153872 9.754506 -9.962947 -7.5347705 6.8624654 -2.7674255 -8.659167 0.62823063 4.1238217 4.5009613 -7.8271165 3.9780352 4.4469004 4.2310743 12.125318 8.318577 0.50075716 -5.2244287 -11.91316 0.4994797 5.6950893 2.177776 0.3385782 -2.2610238 -9.192812 -8.541373 4.165761 6.9926996 -1.1004391 -2.662483 5.7425604 1.9928457 7.4603777 8.795137 -2.133814 6.0629334 0.25388837 1.8920468 5.3899403 -0.6902309 -6.320356 -0.992374 2.0944486 -0.39232707 2.3100662 -0.52016586 -9.169072 0.08778629 -9.136223 0.56801975 8.045729 -4.873608 -3.8975184 -0.707771 -0.5601998 7.903788 -5.2731996 -2.5506759 3.1414335 4.7803955 1.858469 0.88424355 2.337809 1.570067 5.6597595 -2.0206618 -4.738545 0.25824574 2.5245714 -5.7040286 5.922221 0.9678464 -7.0184684 5.187711 6.2275534 7.275224 3.6774805 1.3449662 -8.211186 -0.6475871 10.236006 -7.1581473 2.9592683 -8.778071 4.34402 -8.716458 0.45946544 2.56354 -1.2543508 0.30798793 2.109575 6.431105 8.190722 0.1886486 -0.89611566 2.6154246 8.594945 10.217065 12.861143 -3.8756022 4.597483 0.6175177 1.1976085 -1.8885369 -9.876098 -3.9152036 -2.6901095 2.9208686 8.619915 -2.1819897 2.631393 -0.34281927 2.9729774 -4.349593 13.862009 0.46832672 5.331399 -6.2552953 4.4680676 -5.3525147 2.0321407 0.24486393 5.672962 5.3160443	Dnp-Asn-Gln is a dipeptide consisting of L-asparagine substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.
200238	1.176805 1.1894827 -1.6810715 -0.07556325 -1.2779031 0.5159615 -2.2799022 0.38271135 -0.65658295 1.7687557 2.021147 -1.5617298 -1.5466443 3.722247 -0.65008456 0.67122674 3.515609 0.3686561 -2.6792257 1.9352125 -1.7273363 -2.172033 -3.8671865 0.062306594 -2.1259913 0.010760173 -0.3046377 4.518104 0.89805764 -1.2356534 2.351071 -0.7154669 0.049966455 2.0810266 4.2745323 -0.34678826 -0.2784549 1.1085651 -1.2824378 -1.0711598 -2.8926163 0.9260722 3.1920514 -0.2244077 -0.100803636 -1.7655637 1.7363957 -1.3760287 -0.8678058 1.6200948 2.6838932 -0.60386026 1.402853 -0.09155725 -0.35621098 2.0310273 -0.44392064 1.5986621 -1.6048886 0.24887705 1.916942 -1.6563458 -0.9412856 3.0581174 -0.016717918 0.5048869 1.4909647 2.4091887 1.6523211 -1.4418619 -1.4785278 -0.06125471 -0.6296076 -0.6863049 1.2543113 -1.6132348 -0.9318607 5.8113804 1.8528634 1.6477866 -2.7070153 -1.3603019 0.97753143 3.2376869 1.7609454 -2.8189864 1.5572091 -3.0158353 5.8333025 -2.6572306 -0.31754172 -0.7279692 -1.2109507 0.38320947 -3.135075 2.4601068 -1.1158717 0.1992704 -0.33820978 -0.28724536 0.8015075 -3.6919074 -3.4269545 -0.9440095 3.1381674 1.5369619 -1.9083922 -1.7466781 -1.3433286 2.083379 -1.9507962 -0.095513314 0.81516904 -0.2596528 3.4097328 -2.2615097 -0.32541037 0.12793003 2.4973288 2.1672528 -0.38466132 0.99465775 -1.6871048 -0.7072487 2.5230742 -3.7484212 3.9815056 0.9761645 -0.51722026 2.5051167 0.9590856 1.4869455 -4.618711 2.8195212 4.1807046 1.0272949 3.0715022 0.5503927 1.6486845 2.9851322 0.55371606 -0.5690436 -0.13771282 2.24271 0.028638229 0.33522624 -1.7470367 3.514229 -1.7871692 -0.7882498 -0.9809982 0.1533231 -2.6045134 0.8158344 0.13339847 -1.7145945 2.4271832 -0.18623841 1.7131269 -2.057464 -2.1883945 0.15915366 -3.421273 -1.2040637 -1.1951389 -1.8673618 3.6952689 2.3926537 -1.2700945 -2.0686746 -0.977143 1.2115324 1.6162982 -0.36872253 -1.9849118 -1.1402574 -1.0578756 2.141268 -1.1766151 1.2153364 -0.30804503 0.9137646 -2.5039349 0.6606438 1.2139238 -0.8141906 0.6232903 0.36798763 0.075380266 0.5487784 2.3157048 1.2997539 2.209127 -0.5250945 -0.58395296 0.39092755 1.432107 -0.28657216 0.3831789 1.7556981 1.1365647 -0.16508189 1.008095 3.483068 1.4689796 1.9788938 0.59672195 -0.2288722 -0.6158484 2.4250655 1.6831652 -1.1963252 0.076916285 -0.9290289 1.6577299 0.7436448 0.62735784 -2.7210224 -2.5211704 0.53482157 2.0189164 -2.2146378 -1.5766689 -1.6988537 0.19279698 -1.8701193 -0.6842221 -0.7800817 -1.0065274 -0.12838961 -1.9130981 -1.495557 2.0980709 0.9114203 -0.0140488595 1.2946159 -0.3253198 0.6418836 -0.36464998 -1.9260201 -1.9746387 -2.9712517 -3.1608493 0.98221177 -1.2964171 -0.6064898 1.9925213 0.99907416 -2.3897667 -1.9278073 2.8598294 1.1466193 1.5340389 1.8910828 -1.0643543 1.8828744 2.1066256 -2.2174838 -0.82616836 -1.5340216 -3.1417425 0.3113884 -2.082157 0.5157556 -2.9161212 -1.1785594 -0.97599643 -0.8768538 2.634894 2.5720713 -0.20089957 -1.4082296 -0.36125678 0.61167157 2.8667207 -2.577057 -1.530402 -0.917911 -1.9292301 -2.0379086 -4.716704 -1.872866 -1.2391435 2.396611 0.68693507 -3.1230958 -2.493257 -2.0053139 2.5062292 0.968186 -0.17905304 -0.9999327 3.0205204 0.09777622 -0.33474776 -4.111454 0.33654085 -1.6653149 -2.319046 3.192195	2-methylhexano-6-lactone is a epsilon-lactone that is hexano-6-lactone substituted by a methyl group at position 3. It derives from a hexano-6-lactone. It derives from a hydride of an oxepane.
90659312	-2.4999683 2.919509 2.2684784 0.34398237 2.102353 -10.6932335 -0.080372244 -1.20811 2.358414 5.4522696 -0.009942368 -5.9633203 -2.8882942 4.1915655 4.1220965 -1.0726821 3.1277525 -5.0132413 -14.143848 6.703343 -4.2824984 -6.7257524 -6.4395175 -7.284094 -3.945826 4.6704984 1.1303709 5.6815653 -2.5572557 -5.989374 -2.0221825 -1.4178267 1.7659228 7.5905414 9.239936 1.0308621 -6.8205733 7.4713373 1.897765 3.0662324 -4.67081 -0.93980825 -0.104570046 5.5310802 -4.607451 -0.7834601 1.609796 2.6105156 -1.3995279 10.569096 4.3498693 -1.1502006 6.6012654 2.302189 9.206105 -1.0745975 -2.5758462 4.405518 -0.932922 -2.058796 0.767296 -7.801113 1.4749773 6.3701334 -3.4954753 -0.6177622 -0.26812255 2.285866 -3.5205333 -2.6312106 1.6505742 3.1272926 -5.4828515 1.6460571 -0.8185923 -4.1837974 -8.814833 3.5291557 -1.3025972 0.4084406 -4.6644096 -3.1345155 -2.760043 4.4822726 1.6125907 -1.2272284 3.1938367 1.6975744 3.6476152 -1.5914218 -0.4861668 2.2191806 0.7025212 3.228747 0.29863033 -3.5686922 2.9620388 0.25049752 0.890784 0.009486489 3.159472 2.8663 -5.9686284 0.8867517 4.3697596 1.9945258 0.58487374 3.1415775 1.5453831 4.751854 -4.9160633 3.344956 -1.3572942 -2.057245 4.074498 -5.9462056 -1.0875506 2.1938627 6.0520964 6.049161 5.130993 2.6377368 -5.534727 -2.895097 4.2206106 -9.42759 9.714839 4.4383087 -5.704837 5.701629 2.3220594 1.3186128 -4.7258744 9.19798 8.200955 0.009560831 1.5154907 -1.5340738 9.041417 6.526478 -5.6549454 0.82785404 3.87124 4.9323883 14.868542 -2.950854 -4.6942043 8.71596 -8.745147 2.461926 4.02908 0.6057079 -5.6815314 2.4165177 -1.0916777 2.0676944 6.5649834 5.5761156 11.550175 -3.7087147 -11.871591 1.7133046 -4.4896636 -2.0371928 4.2490616 -1.3677957 13.88049 6.2824636 -4.5025444 0.54124737 2.2710419 5.923371 3.437384 -0.35740426 -0.8510193 0.67683107 9.838559 7.3890176 -3.979997 -3.8311527 -2.554753 0.5926623 -4.047541 -0.92450273 2.906897 -0.31616646 -0.6911568 -6.3069806 3.2004058 1.340934 6.0767117 4.3394175 0.816761 1.559098 -2.8531082 5.2133236 -0.32299396 1.5593824 3.6252217 -1.0151132 -1.1869633 -3.7140157 3.952687 6.5293984 1.2608315 -2.2921505 -1.1900178 -0.86433244 1.9026371 2.3326693 -1.2281741 0.78825223 -1.6885675 -2.3321314 0.08805397 5.8798447 -3.6750085 1.2038839 3.4555628 -4.9627943 -2.087817 -0.035758622 -0.21909404 4.92025 -7.9255943 -3.342077 -3.866406 0.30367556 0.7761597 2.6796043 2.0384097 1.6267313 -0.5847236 0.5541346 -2.3720124 0.66913843 6.0166454 -0.38546762 -5.7563353 -2.3710642 0.08863716 -3.0939867 1.537713 -1.900168 3.2390552 0.9375926 3.759367 -6.055391 -2.0943646 1.6527941 3.360427 2.7451563 -3.028114 3.1489959 3.251201 3.6471317 3.3685334 -10.597308 -5.267475 0.4114066 -1.3443537 -4.933795 -3.0237284 -3.288614 0.16158238 -1.3079396 6.135489 2.67599 8.180529 0.58272827 -1.4966636 -1.7918503 2.9221585 6.113413 8.1921425 5.9992976 0.27708024 -3.2026298 3.3323665 -1.3369458 -2.2670658 -2.903509 -1.4635599 -0.13995299 7.5505185 -3.305747 -0.91036487 -1.2748556 8.166214 4.2366405 6.1219177 -1.5831227 8.657258 -0.95180076 2.8161108 -6.987204 0.7909231 0.0017023683 6.685121 1.0497895	Omega-(methylsulfanyl)alkyl desulfoglucosinolate is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of any omega-[(methylsulfanyl)alkyl]thiohydroximic acid with beta-D-glucopyranose.
49867141	-0.0013994463 2.836697 -3.668242 -1.5859073 0.96355766 -5.1859927 -5.382134 2.1923308 -5.43522 5.914694 2.4562368 -7.035802 0.5080092 -3.6243896 -0.509419 -3.0752726 1.5679309 -0.92675745 -7.6586447 1.479205 -1.5999742 -0.6873728 -1.9818714 -4.8877454 -0.19464163 2.0436637 0.75094366 3.4119368 -3.547028 -5.054017 -1.4816024 -0.21828231 0.16301742 3.9917424 1.7095387 0.17097855 -3.5147846 3.0493734 1.7445521 3.936734 -3.4992788 0.22157702 -2.0706227 0.43547752 -5.6391654 -0.40820885 -1.1556436 -0.66677666 -3.5810843 2.2739384 1.7212726 0.73005027 1.046183 1.7912599 1.7308431 -0.12820187 -1.6076763 -1.622148 -1.4122195 -2.4999392 2.2375221 -2.583121 2.159839 1.6142318 -2.237201 1.8801194 2.431126 2.0981653 -0.6016145 1.4433203 3.535366 3.5312126 -5.8350515 0.1690353 -2.0705595 -2.4753242 -1.9725386 -0.92585474 1.6336395 5.1898866 -2.8037467 -3.7627423 -5.149186 4.6676183 1.5756996 -1.9136329 -0.36110225 2.6385722 2.8801115 -0.14665914 -0.28064224 1.7902675 -0.8934838 2.3036315 -1.1688071 -0.82410353 -0.4588871 -4.246682 -0.55162716 1.6943159 2.0370696 1.1796501 -3.3296037 -1.257893 1.2477784 -0.8989276 1.3984251 -0.07838249 -0.26120368 3.3034105 -1.9562933 1.3883295 -3.9062617 0.4412942 2.5795743 -1.9979122 3.347469 1.5495669 -0.689336 3.9566875 1.4820967 -2.0178854 -1.2840067 0.08172296 -0.8075809 -2.5491238 4.696172 5.324137 1.3231635 2.5121114 5.680046 -1.6565127 -1.579155 3.9337018 1.6817479 -2.7917814 -1.1005188 0.7861629 6.5391 1.1080333 -1.8219836 -1.6270509 1.8065339 2.6802623 5.2819114 -4.764316 -3.1886787 4.925916 -4.8844094 1.1554694 1.9564363 0.40798342 -0.2876522 -0.32536897 0.014079449 0.6283794 4.6959333 3.6333613 4.846846 -1.4856876 -5.3228674 -0.6638737 -0.5001465 -2.3003972 3.4126482 -2.6954448 5.6324544 3.0513759 -1.9190165 0.0011154115 -1.7322093 1.4881244 1.5264088 0.69202846 0.84798896 -1.2129451 5.055879 2.7071495 -4.4649477 -6.2084374 3.6389353 -1.7276082 -3.494405 -1.5649412 3.8852558 1.992315 -2.5363123 -1.6136776 2.192031 2.739081 6.615568 4.1860332 0.6620745 0.011541784 -4.808257 2.0625746 2.9218957 1.881865 2.5470753 -0.66027844 -3.4388576 -3.7576416 0.33093843 2.849963 -0.33264935 -1.9255542 2.0806055 1.5286691 2.5311852 2.0043862 -1.4821751 3.1677547 2.403284 -2.4548843 4.033408 0.8076494 -2.709368 -1.0792934 2.869176 0.0647905 0.037739042 -0.44624674 -2.2973564 2.2224922 -6.6589284 2.549671 -2.1325896 -1.3263259 -3.7411819 2.4545662 -1.3090911 0.63993907 -4.774336 -0.6543191 0.1211763 3.3180041 3.022994 -0.91167325 -0.16088057 -1.5182308 1.9084404 0.13758868 -0.7530464 0.7642917 -1.1165141 -2.4631944 1.9352357 -0.20229378 0.18240073 3.3245487 5.0474772 -0.62824464 -1.6146116 3.586882 0.2562829 3.0337238 2.2633607 -4.632447 -0.22591563 -2.209388 1.5003138 -4.527582 -0.84868693 -1.8889456 1.3097111 0.5939421 1.2217208 2.696727 2.113562 -1.0256096 -5.1477757 0.69998723 2.938555 1.7972363 0.29366314 1.2532473 -1.0904353 -0.09806952 -0.40677035 0.078317836 -1.0040991 -2.3103256 0.8297381 -3.3027177 2.5084012 -1.6136136 1.4710091 -0.36157152 0.6507112 -0.463598 3.77393 -2.2588873 1.0209033 -0.59868395 0.7022513 -3.4720852 2.22731 1.8515941 4.019791 3.2941558	Iminoarginine is a dehydroamino acid that is arginine in which the amino group has been oxidised to the corresponding imine. It has a role as a bacterial metabolite. It is a ketimine, a dehydroamino acid, a member of guanidines and an arginine derivative.
71607614	3.4298723 3.2477593 1.1735506 -4.7624345 -4.6016765 -1.74926 -2.5307035 0.83039075 0.30220824 7.621321 8.431195 -5.917871 -1.6587847 6.6813993 2.4493237 -1.4258639 10.90875 -0.82596767 -8.506065 1.6437212 -2.066589 -9.405303 -6.683967 -1.0638452 -6.259712 2.1863687 0.5396309 13.023725 -1.9613552 -6.294224 1.3718435 0.4046384 -1.8001839 4.170775 10.255169 0.64743066 -1.5150374 5.8215556 -3.4852762 -0.22455597 -4.168614 0.8777059 9.595772 -4.833732 -3.1749291 0.37100625 0.31249443 0.7253658 -1.3619492 3.9761794 4.109415 -4.3332744 4.2289824 0.37168446 1.5885099 6.606122 -1.9898262 6.1447887 -1.2716109 -1.7355598 6.019664 -6.6259465 -1.2139924 11.489949 -2.4635665 -2.2532196 2.2103221 1.6371505 3.215881 -2.9341922 -4.202957 1.3216598 -7.0782185 -0.018915094 2.7714553 -2.558574 0.39621535 8.814657 2.0675125 2.4273088 -3.833196 -0.8035661 -1.0883299 6.287978 2.5755901 -3.7042918 3.8576753 -3.6351087 10.790079 -3.434174 3.2579653 0.1703472 -0.84249556 0.91532886 -0.5176366 4.6067944 -0.5625803 3.462929 -3.2652204 -0.74400634 2.9827924 -7.2234826 -6.3688617 -0.3714673 2.4317825 5.248833 -4.384696 -5.440361 -2.0157208 7.6564198 -5.622264 4.4473004 0.40809909 -2.6461165 5.9208975 -4.9125257 -1.5726601 -1.2300272 3.377691 9.090807 2.9542928 3.717395 -1.905232 0.78069186 5.839176 -10.414226 7.7158136 3.0502286 -2.1521468 7.7809124 1.3152835 0.2280558 -9.044546 3.6300583 8.564072 3.442547 3.2592864 2.8470802 12.014543 6.356596 -6.0533795 0.5000074 0.5063391 4.058807 1.9321659 -10.257856 -6.9560122 6.449937 -6.0289865 1.0055374 -4.3188386 -0.61160004 -8.153167 3.28035 3.3554764 -0.68797874 4.6797166 6.6566863 9.602179 -4.459505 -5.6873884 2.418542 -4.6936507 -4.697044 -6.412246 0.08762163 9.041646 3.7160108 -5.2426515 -0.90506536 1.795421 6.6180854 -0.3493053 -0.18316987 -4.719963 -2.6403792 0.9634064 6.16897 -3.4407496 -0.37176615 -3.5150928 1.6897695 -7.3848095 0.34837168 5.404178 -0.0552271 -4.0192804 2.7152107 0.0481454 1.9631783 5.967203 6.682862 2.81009 -4.6288633 3.6079535 1.1993358 6.831535 -1.3880532 1.9400855 3.8708081 2.2402935 2.2008748 4.741448 7.973061 2.4299614 1.6066856 3.799716 -0.6125581 1.9512689 5.014478 0.025403656 -0.16325364 -3.2240136 -8.278508 3.3029482 -1.3639623 0.4617093 -2.0883234 3.3442209 2.5187454 4.197602 -0.100078255 -4.393757 0.6134517 -2.5730762 -4.030295 -3.0205038 2.0969973 0.5387751 4.8400674 -1.6744312 -0.9596303 1.5980692 -3.8728538 0.77999073 1.4985344 3.2693274 -1.0514872 -4.1120644 -8.678824 -3.4508426 0.8775568 -4.62248 0.59783053 -4.0006237 -0.71181923 -1.9254488 4.575847 -3.4485567 -1.6383985 3.2558832 1.3917866 -1.0911844 1.4839139 0.98684335 4.076248 4.691236 -4.1524324 0.21560156 -1.4384763 -7.106174 -1.868465 -4.149476 -0.4666013 -1.6628946 -2.211858 3.3021078 -1.2336606 4.8222113 -3.9178371 -0.9828483 -1.3115659 -1.826762 6.22816 5.7275143 2.2169156 -3.6819227 0.66690546 -2.154101 -4.029316 -9.414579 -0.09511155 -2.5812907 -0.26978534 1.1428658 -4.3990164 -8.566113 -0.42399102 9.871602 5.6514034 4.600663 -1.0683726 10.613723 3.1558576 -2.87279 -10.895486 1.5833466 -0.5256814 3.6591241 6.316421	Labd-13Z-ene-9,15,16-triol is a labdane diterpenoid that is peregrinol in which one of the hydrogens of the methyl group attached to the double bond has been replaced by a hydroxy group. It is a tertiary alcohol, a labdane diterpenoid, a carbobicyclic compound, a primary allylic alcohol and a triol. It derives from a peregrinol.
25171282	2.7775877 11.779875 5.4113197 -11.07153 3.5780387 -26.098665 -3.0846672 9.644119 2.155093 8.859024 9.018493 -18.963331 -6.2353373 1.6630553 2.9338062 -10.858464 0.7893822 1.8239961 -34.352695 9.456878 -15.318527 -17.334543 -7.7876415 -24.833227 -12.077983 11.471366 1.9989009 19.43482 -10.685147 -11.00653 2.7864127 -9.32287 -0.35037595 18.200222 24.224392 8.142654 -13.736044 31.36487 -2.8954186 10.396564 -12.6763115 -9.848051 -0.7171316 -1.0574713 -19.062422 -3.0190449 -4.045107 9.85142 -1.3374563 29.556087 16.882687 3.6320312 17.55072 10.551819 18.12275 -9.646204 -2.9106307 4.6590247 -2.8774064 -6.412037 -0.68879026 -24.117542 0.70620525 25.762098 2.9494824 2.1374483 1.8412519 0.99269503 6.298467 -7.7676644 -1.1115364 -0.5024382 -13.46845 13.482388 -3.5946686 -6.142079 -17.226616 21.662115 1.266979 7.4384656 -16.774323 -7.736505 -2.9027672 14.342818 7.119535 -3.6504047 10.180713 7.21258 26.474937 -12.225791 3.7091856 10.238399 5.681924 1.0189786 0.47794354 -6.7517223 12.153959 1.0844561 8.0052595 9.556853 12.676616 7.227606 -19.671984 0.24605116 -6.8503866 13.053152 1.4340163 0.22353354 6.362026 18.099958 -15.160925 14.621852 -7.202004 -4.5449667 13.642654 -8.1923895 -4.490003 11.425706 17.682451 23.32672 26.424082 9.585515 -21.773834 -6.78576 11.081673 -37.910633 26.078905 20.265024 -6.3600006 15.06229 19.850464 -9.791066 -15.03733 21.51487 26.939089 0.75969845 14.116561 1.8408026 30.688469 9.704127 -19.931122 2.5002344 2.1324792 8.951553 36.868095 -28.615868 -15.561252 29.268242 -21.724854 4.2837243 13.275705 1.24016 -15.492262 5.8548574 -8.897565 11.635391 24.13183 23.982042 38.380493 -3.104508 -29.785744 4.876326 -16.49694 -10.903452 14.713526 -0.5347003 33.68384 21.076904 -18.27247 10.295011 14.735216 24.859848 3.6148472 1.3366995 -7.985754 -0.4896841 31.441563 20.466524 -22.805593 -23.796926 -5.7613072 7.4109035 -15.902061 2.9412045 13.195711 5.179312 -1.4267751 -4.5956397 12.593362 14.712942 9.507196 26.190659 -2.119628 5.956296 -0.076685995 4.8068156 5.3777714 11.800487 8.806899 5.313402 -11.833189 -5.838503 12.697324 19.148666 7.532592 -12.114531 0.2189697 2.9983804 1.2099297 11.879589 -6.634096 -5.8578744 0.54012537 -18.849178 -3.6977887 5.5971622 -12.97273 -3.7168179 16.398426 -11.077936 -9.710517 7.4494762 -10.617169 15.012963 -31.685703 -5.5560727 -16.277365 5.4157825 -5.00768 17.26913 1.9019773 8.168276 -6.2939787 -5.61308 -0.28208917 3.230686 28.998837 0.34228915 -19.864923 -2.6874776 -5.4390883 -6.3734555 5.6824713 -4.5447345 10.376329 7.1676164 7.066496 -12.045439 -10.279512 7.6837296 10.742843 1.5711873 -7.850593 6.3924446 5.8577733 2.937075 7.309563 -24.163548 -15.385748 -2.5460935 -3.375192 -14.012536 2.6128855 -8.083853 10.820824 -5.512838 4.8740387 -5.827265 18.457903 -4.6728663 -6.7341948 -8.854883 2.5926929 7.434936 15.141965 25.32884 -7.3208466 -13.405609 18.910074 -4.2159033 -10.663084 -5.323176 -4.8719783 -0.7390851 23.398136 -2.1054087 0.26494437 -6.396429 20.662447 11.8195915 19.311342 -1.0188799 24.907257 -1.9487238 7.965082 -24.89657 6.780972 -5.676335 14.1381035 12.232265	3-O-(2-methyloctadecanoyl)-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 2-methyloctadecanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
16736243	-2.2429502 6.5378356 -2.7766283 -3.2889175 -2.0177753 -13.73171 -4.1975045 1.267945 3.8667197 4.1073165 7.866252 -9.505807 -0.9536262 13.10258 7.9497094 -0.82621735 7.2293563 -3.1439147 -19.774664 6.471118 -2.6939492 -11.217284 -3.2589579 -8.340556 -2.871777 0.15783885 2.2661653 13.243014 -0.8998311 -5.6887712 0.53065604 -1.7225024 4.703014 7.7463403 8.305142 3.0900664 -0.6466379 6.0320463 2.618252 -1.9581184 -4.9057055 3.9656217 -0.36318648 -7.591057 -0.115901574 -3.7426908 6.320948 -2.1324937 1.257372 13.555192 10.083954 -3.0964088 6.094072 4.58151 5.5098605 2.581404 -7.441015 -0.218491 -3.7549763 -2.170251 -0.5083704 -3.3986826 -2.5740967 6.2938776 -6.553721 0.8087568 3.1376364 5.522751 -1.9032385 0.94627976 4.7488604 3.042128 -6.803026 1.654062 -1.7222633 -6.6064577 -14.657099 12.691916 8.75757 8.222828 -3.165926 -5.837684 -1.7972219 2.4621546 1.7129056 -3.5032485 2.0347452 -4.578074 10.4742565 -3.932369 -2.3092542 -5.4977026 -0.4175242 3.2930574 -0.5305854 -0.5371394 7.0616617 1.6809102 -4.935966 -3.192819 4.5343823 -8.681519 -12.925371 -1.7122861 8.508272 2.4821196 -1.8086051 -3.9947798 2.5823045 0.2086876 -5.3192816 -0.58002543 -2.2766414 -3.8551443 10.721723 -8.392583 0.4391383 3.1913497 6.738658 9.684096 6.5772753 1.1804953 -6.1691995 -4.6242085 9.304301 -14.717454 12.809558 7.330243 -8.297068 5.910136 2.9194992 3.507697 -13.847059 5.944174 17.776299 7.3422284 -0.13306049 -3.7262614 10.9537945 14.341646 -6.5584774 -1.5379914 -1.8046582 5.552927 16.512398 -11.356153 -5.2791314 4.6208653 -11.755574 2.2702703 9.131472 -2.3769045 -19.016344 5.218247 -0.11005476 2.5304193 12.838163 4.790717 6.7992134 -10.929719 -11.487541 2.8605971 -4.1252456 -3.9469433 6.449725 -3.5164208 19.759659 9.598367 -8.9703665 -5.276865 1.6862268 6.8104377 8.138544 0.3307391 -1.5336652 -2.4344692 8.646014 7.9602923 -4.743204 3.1222053 0.23797378 -0.4916745 -13.904051 -3.8514497 2.8133922 -3.8586445 -6.840166 0.35969076 0.4059918 -0.3068859 6.5316515 3.6469176 3.2247167 1.6715086 -4.7040043 1.1257751 6.8267345 -2.5207105 0.6800081 1.6073678 2.6715777 -8.087175 3.8300707 8.589207 1.0607377 -0.8251586 -0.14686146 -3.2096748 6.374681 5.0454025 -0.081735454 6.6256456 -1.7058924 -2.6191516 2.0392313 4.487988 -0.73389876 3.0312274 2.5344782 -5.426163 1.833582 -6.9484434 -6.503189 3.5090976 -8.223585 -4.515154 1.7553635 -0.5853519 3.345774 -3.0340803 7.526661 11.21356 2.6233602 -2.3431933 -3.8269439 1.0375988 0.8343256 -1.3432422 -5.777149 -6.732279 -2.4609878 -5.175071 -6.0971956 0.15456802 2.9914322 -2.2676392 3.220066 -2.7443862 -4.479401 -1.3593483 3.574445 8.361529 -0.9829055 3.4781015 0.33858192 2.860096 3.0573483 -10.265399 -1.3278357 -2.2970471 -3.9271896 -8.798847 -5.1151876 2.146758 -6.979231 1.2503643 3.2940347 3.3879073 4.2864895 3.7211142 2.242131 -3.635715 1.4641057 11.631054 12.658736 1.5313996 3.5390236 3.8954942 4.5411577 0.7621876 -12.412317 -5.654503 -4.636656 5.9807844 8.879447 -8.549097 0.87167394 -2.8747597 10.82858 3.5121627 2.6376767 -0.8689143 13.511649 -0.98177266 1.9545045 -12.077256 4.167965 -3.4510834 4.7384443 6.529938	Alvaradoin L is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 2-O-senecioyl-alpha-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
11273753	4.1576743 9.976139 -0.8184909 -6.3333616 -11.080293 -14.341061 -5.896801 0.8011474 6.2162037 9.834039 9.020184 -2.9857368 0.37975165 10.466857 5.3111215 -1.7423573 17.222181 -3.8577137 -21.31903 6.453358 -1.7961419 -16.077858 -6.1126037 -5.8215384 -10.296037 -3.8734834 3.6003942 18.830837 -0.63483477 -10.6752 1.0366523 -3.4153829 -0.09835996 10.31572 13.581522 1.9550827 1.2732345 9.881982 0.7033233 -0.1377689 -7.18369 12.1632805 9.422319 -11.059347 -4.3863063 -5.953657 3.3671129 1.8150685 -1.6213448 12.628592 13.388235 -7.6580257 8.1301985 2.105565 8.94608 5.6288757 -7.333775 2.012287 -6.1529293 -0.48222628 7.896159 -6.982437 -1.6872483 17.389296 -8.279568 1.9939222 6.0290895 2.4564815 3.5238385 -2.0944812 -4.792866 8.689328 -14.845377 4.2785883 1.4360493 -1.734723 -16.851112 13.564591 6.2563887 11.275615 -5.728765 -3.3631063 -0.1928623 9.763736 -0.5347898 -8.437006 6.29389 -3.9917104 17.265425 -4.964814 0.32164025 -3.7362986 -1.4214395 5.9581423 -3.0359411 3.7415593 9.546955 4.4446263 -5.0203104 -6.3728914 4.1953845 -9.754689 -11.220923 -1.998266 7.4964037 3.628373 -4.178301 -12.1996 -0.8909384 10.627435 -7.0849752 -0.023191988 -2.5951214 -5.8127937 14.062955 -7.503194 2.4845335 5.3185854 6.3320694 10.665235 1.1341887 0.8502448 -4.6147203 -4.6798677 8.365807 -20.427982 15.508101 9.815287 -2.563125 13.39272 6.2636943 3.1387239 -17.9437 11.383615 18.044724 7.1511807 1.5418147 -0.23319772 16.32597 15.813314 -7.8705173 -1.5247017 -4.4136367 3.0021908 16.97373 -18.532772 -9.096605 9.84221 -10.990159 1.133802 4.5943766 -0.9626006 -19.840096 6.0525665 3.0967758 1.9386338 10.421038 8.353696 14.877435 -11.771938 -14.513187 2.7450595 -5.952599 -6.4893603 -5.2300916 -1.7394177 26.276716 13.766947 -20.190998 -2.3021808 7.5149155 13.590681 5.679228 6.5979 -2.4133987 -5.8398466 9.657449 15.39355 -6.663808 -0.110657334 1.3771675 -1.0143867 -16.450218 0.18952599 0.31183076 -2.739241 -10.945374 4.049083 -0.307322 0.91494507 10.554644 6.864959 3.8734145 -2.7671356 7.1015425 0.28778797 12.955931 -0.9088909 1.6138349 6.6367307 -1.7362437 -5.438164 4.011744 12.733987 1.9064412 3.397736 7.7337976 1.1531546 9.614511 10.846984 2.898229 0.95877326 -4.56617 -8.322717 2.4675508 6.9269686 -3.678849 1.9100158 8.4071 3.8479695 3.6042056 -6.112262 -8.037678 5.4733944 -9.242962 -6.098501 -2.0344734 5.3888316 5.303326 4.1827145 8.722144 10.719446 1.8965167 -1.5529027 -2.4968703 4.202721 3.6924264 -0.12425858 -7.948671 -8.871352 -3.2506049 3.2030077 -5.7761407 1.566665 -1.9214841 -4.6480293 -0.2077857 1.6928452 -7.087147 -5.1971793 3.1941576 6.1344037 -3.3935819 1.2244024 -0.4639706 6.329524 -0.16615328 -8.006263 1.9828908 2.6305563 -6.8535166 -1.099008 -4.327367 -3.2035854 -6.303359 -2.7879708 -0.6248257 1.4797078 5.101491 -1.7555971 1.9067179 -5.189082 1.3743978 14.034916 11.579515 -1.2479858 -3.3981054 1.4606725 0.901619 -0.13600704 -13.779697 -7.310224 -6.593285 5.998967 3.8427272 -8.982609 -2.3687859 -5.538051 10.859692 4.9839907 8.622548 -3.3077884 21.840918 -1.1307403 -1.8370855 -21.210064 3.2255387 -1.3133726 5.5184793 9.476881	Tasumatrol E is a taxane diterpenoid isolated from Taxus sumatrana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a taxane diterpenoid, a carbotricyclic compound, an acetate ester, a benzoate ester, a secondary alcohol and a tertiary alcohol.
39722	1.2371392 4.2320695 -2.3763185 -3.8269029 0.40126172 -0.79604095 -3.9561052 2.1847105 -3.028237 2.4731765 5.541556 -4.532032 1.3897552 5.07917 1.3634655 -2.6973221 2.6388147 -0.7524786 -7.643028 3.989407 -2.5004654 -3.378071 -1.2972461 -4.237599 -0.6957056 1.9443116 -0.5067221 6.1413064 -0.58378273 -6.415513 0.078044385 -0.5739593 0.14636989 5.9335403 1.134346 4.7624397 -0.13897844 6.9661984 -1.0882543 0.5734148 -1.600664 0.6046835 2.2627296 -5.015407 -1.7296365 -0.308733 4.017333 -3.766661 0.11728592 3.2233515 3.8800697 -2.0991817 2.8808095 2.8389068 1.3123466 -0.21219304 0.20183928 -4.0137634 -3.3133082 -0.611934 -1.8061367 -0.6473589 1.652199 3.7102227 -2.0999396 1.7277457 -0.2768514 0.15812758 0.18720527 1.4439299 0.11378297 1.8855852 -2.933652 -0.056036264 -2.2565496 -0.16149926 -1.6159613 2.8184056 5.895427 5.1378093 -0.27236018 -1.5541608 1.4097414 0.8106174 -0.28971887 -1.5310597 1.9884975 2.0855978 6.374552 -1.2272254 -2.0649357 1.1897002 0.10597269 1.2968807 -1.153901 3.0116217 0.5254101 0.7012601 0.1368979 1.033872 -0.64447635 -4.533625 -3.907366 -1.6309406 -0.22139502 0.7397195 1.0835928 -5.501018 0.20697586 4.2411733 -3.3607166 -2.090445 -5.2896013 -2.385176 2.162466 -1.048261 3.1884208 3.4217374 -2.6368127 3.5728738 2.8897755 -0.108818315 -3.3652267 -1.8732814 4.0713167 -8.628445 6.231412 1.7964343 1.2798419 4.352713 7.407532 -1.5718188 -6.9586554 5.834449 4.236315 2.614945 0.9279906 -0.078335494 5.130752 3.4119227 -3.037254 0.483691 -3.8266628 -0.6934757 5.3265533 -7.4003363 -1.0201031 4.320115 -4.185686 1.1987733 3.1615322 -2.0420253 -5.975779 0.8609322 -1.5567923 -0.92155063 3.7517583 1.3803817 2.0743945 -4.1699867 -3.90559 -1.3362232 -6.5063586 -2.7153933 3.0485394 -2.197699 6.9781547 6.4992595 -4.4936757 1.8824977 2.2226539 0.853883 4.641717 0.6921017 0.9835434 -4.543385 6.302795 3.8071964 -5.2553797 -2.2358496 4.813773 2.0168214 -3.29777 0.29823917 1.9617746 1.2723062 -5.3121753 5.355911 -1.6772243 1.2214136 4.1406384 1.6790628 -1.2048571 -1.5154215 -1.4475217 -3.1715252 0.24295391 -0.0772849 -0.16697298 0.48329675 -1.8598439 -4.7717886 0.4504216 2.3682153 0.94713134 -0.54044634 0.5945746 0.7701142 1.6965885 3.6081145 -2.6784048 4.16527 3.3809206 -0.24012983 2.7134316 0.3984421 -3.6702135 3.1823068 0.53941286 -1.2820852 0.3977562 -3.1788921 -5.2018213 0.47558355 -6.2111354 -0.99559206 5.136046 -1.7453938 0.47061232 -2.8718753 4.0544863 6.432882 -1.6334149 -3.310986 -0.3970069 2.5140033 -0.10379165 0.3911211 -1.1724093 1.3940538 1.6813465 -0.33520532 -1.1873204 0.3454693 -2.172058 -3.6264176 3.2206516 1.16199 -4.371498 1.4654708 0.27982634 2.392748 3.6803517 -1.1280853 -2.6073976 -1.7821031 2.2070053 -1.467153 0.7271152 -4.322689 2.0797913 -0.7469554 -1.5099103 1.7955251 -0.72862434 0.46740347 -0.5265787 -1.1957104 -0.5180098 2.1176143 -0.4766478 -1.1907504 3.0653052 1.985203 7.3623505 -4.39753 0.086726986 1.1182566 0.8145181 -0.8713688 -5.469354 -4.710157 -3.4825194 3.4176538 2.8749514 -0.3541543 4.5694895 -0.09106834 2.3346298 -0.1692567 1.7549529 1.1486936 4.949467 -4.276943 1.8239421 -4.677111 1.3856716 3.8760803 0.75097144 3.2976966	Dimethachlor is an organochlorine compound that is 2-chloroacetamide substituted by a 2-methoxyethyl and a 2,6-dimethylphenyl group at the nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is an aromatic amide, an ether and an organochlorine compound.
5314	0.5932813 1.0953124 0.115182325 -2.894879 5.313586 -3.3262362 -1.3919061 1.4780879 -2.6455276 2.2550788 4.5166173 -4.4002805 1.7303715 6.033229 0.25130445 -4.512614 -1.4274951 1.0835265 -11.442672 1.3580623 -0.11716352 -6.1442103 -1.2438229 -2.3823917 -4.94697 4.11642 -1.021897 8.098339 -2.682535 -7.377794 -1.0672432 -5.1378527 -1.1504817 1.9752399 4.3686314 4.93354 -1.8119859 11.803922 1.3087851 4.7239776 -2.6956177 -1.3506277 -3.286769 -1.6230698 -8.570431 2.0793784 3.3326225 -0.8055447 0.55254275 0.5491765 5.1136465 -2.703625 5.6793857 -2.0066142 5.746312 -3.3741188 1.1465362 -0.5507571 -1.4132838 -3.6338415 0.24786222 -5.3824015 3.0272746 4.589017 -0.72957236 3.7616296 1.0948613 -1.4315114 3.620031 -3.695979 -0.3579363 2.7280679 -4.2427907 4.095323 0.97065115 1.9378952 -8.430528 2.7849677 1.2463238 5.853926 -2.899058 0.014093652 -1.600488 3.2041652 0.8960249 -0.80694705 3.0125937 3.4153378 7.9528832 -0.61156434 -3.6604857 2.0288925 5.028287 -0.0685674 -2.3834093 2.116613 5.0632277 0.43627706 2.6407132 3.034315 1.9980875 0.24298665 0.7157571 -0.74874556 -9.522427 1.534596 -0.622274 -6.7570186 4.1930776 8.701921 -6.1009164 -0.22931895 -8.998266 -1.1802864 4.6013327 8.17703 0.6085658 4.0154314 0.53077835 3.9995294 6.9781117 -1.6291922 -3.116122 0.60812396 0.50439304 -18.14603 9.570616 10.024945 0.42871422 7.213868 5.6397448 -5.302289 -3.4010897 2.1415012 3.6790397 5.105356 1.7764117 1.1757705 10.904863 2.3536043 -5.285126 3.9212582 0.78096473 2.0311918 9.465802 -9.000371 0.26705185 6.320753 -5.835453 0.6891479 3.6227238 -0.44953436 -10.429131 1.4239057 -4.2064013 4.9975667 1.8310485 6.1345015 12.139097 -1.7682626 -5.9874415 6.9761605 -4.277349 -5.606593 6.5368013 -2.5185862 2.6349115 9.271673 -1.563822 6.1528006 8.393295 9.673632 1.2968748 5.1339746 0.7914925 0.46179944 14.431579 3.462113 -7.6675572 -7.1134753 3.0650952 1.1991223 -5.6853023 -7.672968 5.4146395 1.9974321 -8.60476 4.6013675 -1.5865693 3.6569424 8.977179 10.101158 0.40066147 -2.560614 1.1779386 -1.9949051 0.38911694 6.330517 2.6262891 1.9459394 -4.4493833 -1.4826343 0.30907393 -0.37085706 3.791422 -0.32907888 0.8073391 -0.2098707 2.8144412 2.8181086 -3.5925272 -0.21074367 0.2005304 -4.108533 -1.547433 2.9028997 -2.144872 2.6116135 6.5277004 -0.42661846 -0.106877044 5.564817 -4.800436 0.34205025 -8.291253 -2.6681223 -3.598439 1.245167 1.2845861 1.2435719 6.583303 3.6111836 -2.8119466 -6.407831 4.056826 2.501537 6.52249 -1.1266568 -6.1408644 -1.1780585 -1.1463205 1.9263319 2.4053445 -2.2596724 1.6294723 -0.71716034 -0.20587365 1.8803396 -0.64490736 2.1580021 0.4341916 6.31678 1.8615283 -0.05359006 -0.001241535 -1.1065173 3.4974391 -1.8299444 -1.9897398 -5.0154347 4.302844 -5.138208 -1.7363311 -5.520746 8.074648 1.6831553 0.96540415 -3.547183 3.007636 -1.4375627 -4.5331845 -0.09464857 6.292242 4.9450183 4.6348977 4.7616835 -1.5940839 -1.947938 1.3107355 -4.496629 -2.0414824 -1.1010058 -2.2769382 0.69059324 3.1678405 2.1881456 4.893662 -1.9443297 2.2817638 0.7604506 7.6084256 4.617047 5.054693 -2.7090886 5.67911 -6.804718 -2.6014552 5.815469 4.3248053 3.7303648	Succinylcholine is a quaternary ammonium ion that is the bis-choline ester of succinic acid. It has a role as a neuromuscular agent, a muscle relaxant and a drug allergen. It is a quaternary ammonium ion and a succinate ester.
44176405	4.857981 9.275947 4.7724104 -13.209975 2.536038 -8.674761 -7.173642 8.62438 -10.811521 7.0588927 12.706616 -13.407379 3.9342742 -4.334994 -2.3709052 -6.6196365 -0.72777975 12.016213 -17.394936 -0.95487875 -7.7824664 -4.031866 1.8085879 -22.624071 -5.0023417 12.603735 0.5146061 17.087008 -10.225975 -9.803977 2.2421753 -9.208656 -3.6898143 9.22944 15.180216 10.69304 -8.572357 23.949213 -3.1579714 11.175622 -2.8253593 -17.439287 -2.1983297 -5.47261 -17.589245 0.53409195 -4.605609 6.597065 -2.229771 11.447784 13.365335 7.7266426 11.323264 9.337816 7.606379 -14.124836 2.0354373 -1.8317448 0.8960179 -6.3417645 -3.201312 -19.334236 0.83545715 23.437498 11.139005 1.6131971 -0.3020661 -3.047637 8.054222 -6.1023407 0.5494993 -3.0851884 -8.21168 10.404862 -4.220115 2.2868335 -3.078672 13.067132 4.0123906 2.629179 -11.690208 -1.5587213 1.7123916 13.74537 3.8604388 -0.15627268 6.101292 5.3998857 23.154394 -12.616911 5.6282144 10.201034 11.771755 -3.5013037 0.18408772 -2.2588403 2.7602434 -0.08576094 10.3066635 12.592419 9.983801 7.7535434 -9.362156 -1.8304904 -16.450817 9.887645 3.2860355 2.559148 7.2976217 16.315378 -8.686753 9.053315 -16.299786 -4.3729334 1.1629221 0.25717378 -7.032756 7.786733 12.060596 16.65305 22.543262 5.947447 -8.694906 -1.0459636 9.257666 -29.650606 13.815411 21.628841 1.0126582 13.405475 20.295162 -13.670268 -7.2802596 7.8509755 13.750742 -5.2344236 7.357365 5.0184994 23.756208 1.2300295 -12.477541 2.395114 1.9070222 8.072137 19.90305 -28.151087 -8.854206 19.814638 -15.638872 1.5835268 4.202132 -0.2918118 -13.678709 5.3422427 -8.576837 6.388485 8.812438 19.338945 27.885014 -2.2891786 -18.563894 5.0877275 -9.433881 -13.3587055 14.430613 2.7151237 9.9211235 17.140884 -8.424221 14.359954 8.175428 15.7403 -3.4369738 2.31799 -4.6206756 -0.30821356 25.055155 7.985151 -21.418755 -21.140043 1.4423556 3.1035094 -8.618634 2.0889914 12.9846325 8.430172 -4.195163 0.8902835 9.957479 15.276817 3.4542747 24.391066 -4.2189155 -1.7268581 0.17546032 3.645394 3.9442518 12.008292 9.933507 4.1724725 -10.537223 -0.42191312 6.291083 5.166394 4.867912 -13.306756 1.0336924 -1.8209656 0.5153226 0.754688 -9.141286 -0.46348673 10.0986595 -17.399506 0.5817935 -3.1349864 -9.87595 -4.757317 17.058498 -7.1607013 -6.59726 12.630098 -9.513915 9.487396 -33.270294 5.2983937 -10.51925 -0.023313198 -11.2257185 12.79021 3.021185 4.2689223 -8.032105 -9.655165 2.932604 0.80608827 21.518795 -0.35916498 -10.105051 -0.82565427 -2.8194015 -5.5827794 6.36002 -5.1142726 5.499843 7.6684747 3.2832906 -4.398641 -7.4807215 16.700792 11.078142 -1.9590366 -2.4189987 2.5415275 4.908915 -6.708497 12.366446 -13.594877 -13.284094 -7.2877655 3.821443 -10.286431 -0.96846163 -7.7724457 10.829529 0.12181195 2.5961282 -10.988452 14.275013 -6.0415554 -9.776815 -7.126117 1.6826656 4.337153 1.0573947 23.349123 -6.848733 -7.3548403 14.450304 -8.317568 -9.957517 0.33260873 -6.667062 -3.8704505 16.1165 9.975578 2.95854 -5.159668 11.875808 11.433161 13.547857 5.227382 11.078506 -1.0112358 8.362316 -11.562938 9.31782 -0.43138495 5.968122 8.723367	Cis,cis-1-O-(1,9-octadecadienyl)-2-O-stearoylglycerol is a 1-O-(alk-1-enyl)-2-O-acylglycerol having a cis,cis-(1,9-octadecadienyl) group at the 1-position and a stearoyl group at the 2-position. It derives from a glycerol.
440018	-0.56626016 4.716439 0.21326795 -7.936999 -1.4537219 -9.894722 0.2849145 4.2041464 -4.1415305 1.7203579 3.7693176 -7.6184688 1.4152265 -4.226053 -1.8533092 -4.746823 -1.0011325 -0.96002793 -9.491265 6.2568946 -7.8226647 -8.664199 -4.2873197 -9.644559 -3.0438538 4.579895 5.5757294 4.9225636 -5.107731 -8.837373 -1.4698381 -4.613042 0.804461 9.161651 3.9050555 6.806149 -2.128411 7.3880134 0.7322054 10.659783 -3.412413 -0.5249642 -0.40541777 0.37282994 -10.488705 0.6552496 0.29291862 2.745583 -3.8275487 6.9670873 6.903858 2.8602583 1.4795531 5.684971 5.950962 -0.6671072 4.672199 1.9238799 0.5960709 -3.312138 -0.59319913 -6.609507 6.7914205 7.68657 -6.1947627 3.731853 4.9055266 2.9759066 -0.66379553 1.9185302 2.4711726 6.3692503 -7.346042 0.31967387 -4.160207 -1.4195567 -5.348445 -0.7833016 0.39961946 5.915466 -8.183494 -5.186873 -2.271855 6.307382 5.390612 -5.461597 -1.7271237 4.756615 5.328022 -0.11136469 -1.6062512 1.2230136 -0.5202844 6.8452973 -0.77032197 1.8627571 1.7256663 -2.0399525 -4.280228 1.4509454 2.819704 2.7095768 -4.3685675 -4.60777 -1.437298 -3.1728978 -4.631358 0.6172357 -1.6581734 5.619231 -5.180921 -4.6349206 -7.130992 1.2543783 -0.104104295 -2.4283016 1.244631 5.2009063 2.024463 6.687342 2.1903622 0.43117717 -4.9972897 -1.8132105 3.1248477 -5.8214827 10.435188 9.315184 -2.6092377 2.463683 9.709377 1.0045283 -6.0796027 6.3252673 6.5847473 -2.1667469 -3.0456026 0.099349216 14.289334 0.8354359 -1.0002197 -1.4310284 1.1527994 7.5556507 10.441097 -11.583422 -3.3549638 5.8359246 -4.8704243 1.4180667 2.4716713 -1.5732117 -6.047623 2.8498466 -0.28937352 0.37051758 7.3773437 5.4425187 7.429121 -4.2735033 -11.241904 1.1118475 -2.6783862 -6.713602 1.3941107 -6.862037 11.256686 5.1078973 -6.1479344 0.5854052 -2.8246372 5.2375426 2.9198005 1.3971105 -0.8127114 -2.5640512 13.699869 9.575979 -9.332128 -11.253752 6.022397 -3.1173844 -7.2929225 4.323672 5.946434 5.2508764 -4.710255 0.35082158 4.1328564 5.880792 7.544875 7.684908 2.845487 -5.6058254 -3.248056 1.3841536 4.203512 4.275813 2.6042926 -2.9370494 -7.240812 -2.980416 2.5860372 5.6590147 -2.1428661 -2.7472053 5.023724 2.723865 5.479071 3.592766 2.352494 0.58366215 0.9490333 -2.007852 4.7379894 3.3053627 -9.002687 -1.7132934 5.5595646 0.77786505 -0.910176 6.191196 -5.1283464 5.222545 -11.372001 1.3326013 -3.2819226 5.118765 -7.1157446 5.4963646 1.4336483 3.978271 -8.169011 -4.611755 3.2616987 2.0572016 5.4850497 -0.58600974 -2.3299549 -1.0569947 3.5147414 1.827053 -0.6625835 -1.0454789 2.5427365 -5.165361 -0.59165424 -2.4766655 -5.8257484 1.7561158 9.768131 3.1054215 -2.2725773 2.983865 -3.4990673 -0.20126194 9.233941 -4.122721 1.2630692 -0.87871265 2.1644692 -7.665164 -2.2029939 -0.901486 1.6478148 1.6138004 6.5375433 2.0693033 7.8595476 -5.380993 -2.295382 0.23635587 4.9129906 6.8611646 7.631269 -0.30504408 -2.4138765 -1.1168305 -2.647223 -2.8341439 -6.369438 1.1355836 1.5571971 2.118016 7.498155 -0.20505667 0.40040687 1.9920527 5.672625 -1.2173607 12.505511 -2.549489 6.6784177 -4.4905357 -2.20488 -8.969037 1.9469609 0.23075938 7.008449 3.396654	(R)-S-lactoylglutathione is the S-[(R)-lactoyl] derivative of glutathione. It is an intermediate in the pyruvate metabolism. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a (R)-lactic acid. It is a conjugate acid of a (R)-S-lactoylglutathionate(1-).
46224604	4.003319 0.091676496 0.2140819 -2.3897593 -5.711046 1.1350172 -3.3518367 2.4564435 0.18435812 8.800259 5.789691 -2.4224794 0.5157348 9.647123 3.29952 0.18567848 13.267577 -1.4975524 -6.8709426 1.8757758 -4.0772657 -8.695713 -5.1148005 -2.392732 -7.578659 1.0613275 1.1818677 13.458937 -2.0417476 -5.452032 0.68679106 1.8739047 -1.4981297 5.5324836 9.031531 0.42468697 1.7687261 4.567325 -5.2647185 0.09169624 -3.1380754 -0.064270735 10.770415 -3.1404421 -2.0487912 -1.9389182 2.2464445 -1.8558663 -0.47466388 3.3133707 4.8950667 -4.160818 6.2557373 -0.6510067 1.6504052 8.460509 -0.23987477 5.451444 -0.48179743 -0.94756883 6.6928835 -5.7281275 -1.6130325 11.768523 -1.0739877 -2.9723823 1.8930916 1.5048167 3.6615472 -2.8165302 -3.1322012 1.5472902 -7.4443583 1.3285309 2.7758708 -1.4668095 -1.0392892 7.549043 3.9365532 3.4092684 -3.9871933 0.91305256 1.8284532 6.4600143 2.4189918 -3.5326982 2.9141085 -3.8375716 9.44765 -2.4815168 0.93385005 0.38716614 0.0913529 2.1295614 -0.13221936 4.1707325 0.14162305 2.6194904 -2.249157 0.03381435 2.6165574 -6.53615 -3.2387831 0.45406207 0.8839719 4.6957073 -4.866473 -4.0370855 -0.28993016 7.3206654 -6.4932566 2.3107264 -2.3270574 -3.001584 1.0614415 -3.3169503 -1.3112844 -2.1137602 4.325546 7.5472355 2.4762058 2.3023772 0.058325984 -0.7133684 4.4279957 -9.516656 5.8173723 0.7750127 -2.5100324 7.719482 2.0402164 -2.2167284 -8.663703 1.8838902 6.655061 2.6809342 1.3369303 2.7263064 8.011051 5.441187 -6.3296895 0.15442441 1.0650373 4.171597 2.2652924 -9.465733 -5.795988 4.8735886 -6.951658 1.1369281 -4.0900903 -3.7191038 -7.534514 5.2654386 3.040165 -1.8570685 1.0492601 6.412646 7.687045 -3.7668984 -1.9831163 3.7014728 -4.181085 -4.570789 -7.7197547 2.1156523 5.4485908 4.9388814 -3.4451795 -2.0400472 2.3839695 6.1333838 -2.185435 0.32598838 -1.4435861 -3.8337991 0.32537887 4.152991 -2.1098826 1.4174546 0.10879648 1.1759361 -3.7677054 -0.49605483 4.865174 -1.2558508 -7.1989574 2.8547664 0.55255204 1.3101945 6.250668 5.192327 2.1164656 -3.8672884 4.961829 1.867362 4.419641 -3.0761445 2.422175 4.0173 1.9610597 -0.37199432 5.439244 6.005119 -1.7646358 1.6723377 2.5616713 -2.419655 2.1014469 2.5888188 1.5534017 1.9005293 -3.085534 -5.219317 2.5226803 0.36173692 0.08273455 -1.3546944 1.957147 2.596521 5.079412 -1.3150941 -3.1832964 0.43645167 -3.2979872 -5.064752 -2.703373 1.9902833 2.3236299 4.0360084 -1.5128628 0.10608727 4.638471 -4.9864154 1.919469 1.6310151 3.973021 -1.120418 -1.5147654 -8.406485 -2.3929703 1.6922673 -1.8816915 -1.409125 -3.2836719 1.4968256 -0.2541955 2.923242 -3.969967 -3.2921898 1.402196 4.357198 0.72288656 1.6446838 -0.16398725 4.0151467 4.7503853 -4.2593284 0.7400794 -0.47103772 -5.7850485 2.871521 -5.6639233 -3.305725 -3.1589792 -2.2402935 3.8646224 -1.8179835 4.563065 -1.2986383 -0.78937304 -1.7853886 -1.4921584 6.786417 3.6722946 -3.0626283 -3.5831769 4.015127 -1.2381926 -4.773442 -11.249152 -1.1369531 -4.439019 0.05620814 -0.019002967 -4.052797 -8.382619 -1.7806833 7.5430937 5.526657 4.636262 1.1053848 10.662655 2.7370389 -3.8324862 -9.347363 1.7922231 1.9478165 1.7316674 4.54241	Edaxadiene is a bicyclic halimane-type diterpenoid produced by the pathogen Mycobacterium tuberculosis as a defense against macrophage attack. The structure was revised in 2010, having been initially thought to be tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, Raspailia sp., collected from the Nosy Be island of Madagascar. It has a role as a metabolite. It is a halimane diterpenoid, a tertiary alcohol and a carbobicyclic compound.
24809200	6.6057105 6.378312 -3.5019755 -4.1644006 -4.81987 -6.741494 -6.0162864 1.1214873 -0.15859865 9.08847 6.215327 -10.186882 -1.1366702 10.975721 1.755039 0.28547257 8.341024 -2.151092 -7.741318 6.200546 -9.815286 -9.627022 -9.959743 -4.2807355 -9.672329 3.9412587 1.6989523 17.66592 -2.7631054 -7.482838 1.16314 0.537525 -1.973209 8.603366 12.007215 1.4477006 -2.4491038 4.4812236 -7.36383 3.3407059 -5.3062305 0.7404403 13.390895 -0.21403205 -5.4632215 -4.195779 3.7424395 -0.77203923 -2.760661 5.9709578 7.254856 -3.6976597 5.3288445 1.1291853 2.5057104 5.333994 1.9950393 5.7152066 0.026869781 -1.4929574 4.4633813 -9.986475 -2.4386542 13.13209 -3.9365392 -1.5509781 3.560507 4.2625265 2.9855099 -2.649479 -4.2521057 3.922608 -6.305715 -1.8073986 3.3749194 -5.721877 -2.7868557 11.7366905 4.7719097 5.514268 -4.5081334 -1.4007441 -0.38127977 9.313285 3.8735685 -8.165688 3.1484401 -4.561987 16.051964 -5.775725 3.724171 -1.6471423 -3.0687888 2.481782 -2.9463365 6.281922 -2.14734 1.742459 -6.000005 -0.97683203 0.18752101 -8.348494 -8.944981 0.110926926 4.5919733 4.698283 -9.34639 -6.7291656 -5.193384 8.787727 -9.024263 1.6817809 1.0990578 0.24831417 5.110231 -5.690288 -0.49171853 -0.14954686 7.341282 10.698124 4.99643 4.241371 -4.9227266 -1.9434284 7.448445 -11.467564 12.051936 6.4058375 -5.199508 6.2924776 7.825266 0.9981749 -10.305227 1.494311 9.237206 2.012062 4.3393383 4.8399124 10.649888 6.043766 -6.927227 1.1155484 0.85862935 7.256256 2.01435 -7.6019363 -6.791621 5.543172 -5.2149696 0.37225884 -4.318978 -4.333945 -8.912059 4.500228 5.203527 -3.929321 6.2599754 5.349236 7.0721793 -2.9191864 -7.600157 2.538514 -6.3831744 -6.3638587 -11.016118 -3.4938588 8.675086 3.044885 -4.9931254 -3.0358086 -1.7388402 5.13256 0.64408916 2.2504182 -3.382344 -4.439228 1.1224575 10.143775 -5.2933397 -1.5759661 -0.28566596 5.288166 -7.4443007 -0.36482403 7.4896064 1.9951713 -3.3595092 0.89321566 3.9839315 5.8828845 7.7697506 8.798465 4.9692445 -7.9721365 0.66407347 1.9525932 7.2434225 1.3863375 2.7670696 3.6134048 1.7343092 0.023783825 7.3438716 9.502963 3.5611963 4.2088623 5.1693125 -1.83069 3.3700957 5.980276 1.0064156 -2.3822043 -5.9302535 -6.5157847 2.5139606 2.6346724 -0.63110113 -3.9990883 0.7116475 -0.07877232 4.7284255 -5.0408726 -5.5682383 0.97993296 -3.373887 -7.990623 -4.834517 2.1618226 -2.58082 7.7416644 0.15301606 -0.4966135 3.7775939 -2.5186362 4.6333356 3.2881315 5.006413 0.87751186 0.35832718 -8.602942 -7.24707 -2.2285416 -4.091743 1.5496063 -5.1391287 -0.4544644 -0.8904949 4.196352 -4.543398 -5.4285917 4.99398 2.13094 -1.4959203 2.9034576 -1.5528492 6.9582834 6.8994403 -5.0819097 0.8134502 1.8680003 -5.5666914 0.5489954 -6.115131 0.19153097 -4.965596 -2.79745 4.2637424 -2.0869389 6.565227 -1.2708095 -0.9495722 -3.4249756 -3.1461198 10.049506 8.096599 -1.7647637 -0.5987613 -0.74526715 -2.0117986 -8.772084 -13.236583 -2.2903376 0.174168 1.1915028 3.32385 -7.8325763 -11.549292 -1.1079715 10.888339 4.7721457 6.2646837 -0.064023584 12.773913 -0.2533434 -5.18014 -14.232702 1.8309206 -3.9911423 2.0496845 6.908587	(25R)-Delta(7)-dafachronic acid is a cholestanoid that is (5alpha,25R)-cholest-7-en-26-oic acid substituted at position 3 by an oxo group. It is a cholestanoid, a steroid acid, a 3-oxo Delta(7)-steroid and a monocarboxylic acid. It is a conjugate acid of a (25R)-Delta(7)-dafachronate.
12313974	5.0458307 4.337069 -1.8160388 -5.3425875 -6.632211 -4.404319 -5.1496034 -0.591292 1.630542 10.627224 9.922701 -9.921016 -2.0059943 13.498026 5.0563655 -0.99210936 12.592486 -4.3851895 -10.756245 2.803218 -5.238826 -13.340662 -8.442947 -1.5819945 -10.162555 2.8191693 0.6262556 20.117332 -0.92874306 -9.06094 2.1080527 3.1751232 -2.8762999 6.497665 13.11547 1.3749866 -2.2453403 4.9677334 -7.2857137 -0.17882548 -4.2761717 2.733885 14.844232 -5.112143 -4.9147615 -2.041324 2.2693355 -0.4650181 -0.80351096 5.6433945 7.44213 -6.619269 7.134062 1.5454961 3.431629 8.42221 1.040623 7.22756 -1.3919654 -3.5823317 9.118801 -10.2122755 -2.1539998 15.476118 -5.6163626 -2.5990179 4.5425653 3.3246286 3.215818 -4.6302814 -6.2344375 1.8024408 -11.759172 -1.2489581 4.316742 -4.548119 -1.1888785 11.311857 4.9515944 2.914571 -3.7040048 0.024361923 -1.7431161 9.106489 4.1612487 -6.5683303 4.709037 -7.009496 12.88244 -3.586616 3.997942 -2.3188038 -1.151699 1.4031817 -0.7330979 6.6165423 0.5172883 5.4206386 -5.685213 -3.6100879 1.6878216 -10.819151 -7.532967 1.5316228 4.444291 7.346013 -8.793222 -8.788381 -3.5204353 9.664896 -10.47356 5.266782 0.27225065 -1.8951173 5.476889 -7.023614 -1.5752903 -0.7756425 7.6854258 12.423336 5.935682 4.901293 -0.61316335 -0.19840288 9.244796 -15.496894 11.4621315 5.390182 -5.725022 9.69782 4.649715 1.2608272 -11.749271 2.4865394 10.139891 3.9854786 3.1518679 4.4235883 14.1679125 9.441659 -9.675292 0.053109847 0.33527797 5.969755 2.7910926 -12.888489 -7.490938 4.5755134 -8.119377 -0.75413835 -7.3333735 -5.1075296 -11.041311 6.0956545 7.513116 -3.644155 4.4512334 6.9151154 11.252388 -5.4099865 -6.394218 3.5093482 -5.7593474 -7.207463 -13.332454 0.3786564 8.537471 3.674711 -7.4669867 -3.5906873 2.3285756 9.088568 -0.5336359 2.897615 -4.315716 -5.653087 0.5851621 10.822535 -4.6223073 -0.7671055 -3.8286679 6.53185 -8.589601 -1.2908471 7.6213775 2.1182501 -7.4233894 2.9171731 3.8491983 3.6465087 7.718108 8.293735 5.665279 -8.608618 5.8642054 0.9426976 9.187674 -0.6107978 2.9134347 4.9408975 3.8561733 2.3412402 6.769083 10.424442 3.36081 4.843619 7.416749 -2.6242576 3.7457285 6.0718217 -0.92315 -0.11940911 -8.281603 -9.530716 3.0353487 1.7908541 1.8189995 -1.8172323 1.9547993 1.4571539 6.0394154 -4.0552382 -6.6521673 -0.0036890283 -1.1437936 -8.248928 -4.1778007 3.2765899 0.62903214 8.522098 -0.45557988 1.6930531 3.183703 -5.9892116 4.502318 2.9004812 4.484594 -1.4609995 -3.0115995 -12.438667 -6.8092933 2.6999807 -4.683269 2.0486531 -7.5301247 0.21707329 -1.7065508 6.4042187 -5.522236 -4.686721 2.0117369 1.6908958 -2.7793186 2.3883116 -0.07867096 9.071335 6.261515 -3.480482 1.4927249 1.3670118 -8.475246 0.44732857 -7.443364 1.4422432 -3.5430276 -2.3422875 3.962771 0.22672084 6.395563 -3.785608 -0.46377325 -4.101376 -4.1003366 11.30823 7.937011 -1.0783954 -2.433797 3.4920852 -0.15731594 -7.322883 -14.42518 0.35900754 -0.6027371 0.47471762 1.4102095 -6.5043206 -12.942158 0.15353613 12.25806 6.203972 7.563487 0.24584296 15.898404 2.9621775 -6.3468094 -15.930305 1.51902 -1.9031926 2.4249384 6.890582	Parkeol is a tetracyclic triterpenoid comprised of a lanostane skeleton which is 3beta-hydroxylated and has double bonds at the 9(11)- and 24-positions. It has a role as a metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a lanostane.
712	-0.084697224 0.3606077 -0.26690882 -0.015670136 -1.0587287 0.52514905 0.11522618 0.5436296 -0.36846906 0.49954316 0.04979285 -0.093776494 0.39227197 0.29002047 -0.35437882 -0.16888122 0.57279944 -0.6326894 -0.5401325 0.32067943 -0.8566538 -0.34426305 -0.51580906 -0.2175839 -0.7199985 -0.36437148 -0.14559664 0.40358675 -0.019579232 -0.45407894 -0.30727673 -0.07092162 -0.19776073 0.47234544 0.39022058 -0.076743454 -0.0345942 0.055794112 0.406851 0.17404552 -0.16038606 -0.15901363 0.4027859 0.051382855 -0.316204 -0.15265852 0.30276948 -0.40702885 -0.31972134 -0.28213564 0.53992033 -0.0009474009 0.18194789 0.22321972 0.2585122 0.5920076 -0.2216694 0.13340974 0.06880224 0.18838882 -0.076781034 0.2832357 -0.30408597 0.5766969 -0.36814928 0.57474136 0.3988325 -0.013540328 0.6128595 0.13337485 0.08601976 0.3226001 0.066796556 0.050697006 0.056377128 -0.25411916 -0.73261786 0.16727176 0.4187003 0.5693079 -0.5866331 -0.32196987 0.15780187 0.446881 0.107209586 -0.124595664 -0.11190526 -0.14988443 0.51726353 -0.07842362 -0.3122529 0.24086428 0.02270961 0.53546464 -0.30603474 -0.08172476 0.49167076 -0.5961742 -0.22105682 -0.0045726895 0.2522246 -0.21766669 -0.520456 0.1305934 -0.14895518 -0.004098147 -0.21354906 -0.14877117 -0.04979536 0.3324973 -0.046386644 -0.23276514 -0.12645252 0.3074823 -0.62045705 0.19041629 -0.2757857 -0.57316935 0.48970348 0.09128715 -0.5417853 0.07263514 -0.3592962 -0.39788097 -0.21676275 -0.03989716 -0.18789467 -0.018062025 -0.13529216 -0.15813461 0.21255456 -0.5660933 -0.89940196 0.08677673 0.3702311 -0.25195697 0.46088398 -0.20851317 0.56379735 0.07860056 0.10633001 -0.055541784 0.0933646 0.48298028 0.6738286 -0.32906494 -0.42849734 0.40580875 -0.5354423 -0.2517945 0.07164386 -0.017027393 -0.393221 0.34252685 0.48856154 -0.10661169 -0.026718497 0.5001634 0.18243647 -0.4359011 0.11232776 0.43757507 -0.086903125 -0.110987306 -0.28795213 -0.59860337 0.4779199 0.47456217 -0.45338786 0.29282582 -0.2358923 -0.30390412 0.012434855 -0.19832748 0.4142211 -0.059968352 0.55586994 -0.15183854 0.3156974 0.14575268 0.31037936 0.2670294 -0.07461001 0.13954136 0.48744947 0.053400517 -1.1391087 0.051542982 0.31032914 0.03161273 0.75110745 0.41866583 0.38111535 -0.21537986 0.14799915 0.12697217 0.67824835 0.29401767 0.35408986 0.168101 -0.2581705 -0.54651105 0.68468904 0.5380118 -0.40721118 -0.19116205 0.2089909 -0.37280744 0.2913509 0.2951496 0.002850514 0.39623344 0.10629591 -0.17496574 0.5244792 -0.30613494 -0.27819788 -0.21497408 0.38294 0.4692364 0.28499755 0.18436646 -0.032304388 0.4967559 -1.1644442 0.10538802 -0.28246903 0.00569126 -0.50032544 0.14663969 0.09822938 0.19554624 0.47053188 -0.11739361 0.32753566 0.19894803 -0.047328934 0.15775925 0.17176926 -0.20379266 -0.006206725 -0.5266824 -0.26048225 -0.2973119 -0.3276019 -0.3361952 0.3358727 0.007577598 -0.5455146 -0.2523729 0.11460607 0.029419526 0.2243671 0.093820356 0.4765383 0.36421385 0.33782545 -0.37110007 -0.045616284 -0.18126287 0.056362435 0.26039678 -0.59218043 -0.34433126 -0.38468373 -0.23991169 0.110416874 -0.26957363 0.41207764 -0.08271894 -0.5984061 0.29875374 -0.16886494 0.046503823 -0.14505956 -0.67536974 0.25500557 0.60932386 0.34561 -0.55660135 -0.68041265 -0.47590417 -0.536502 0.26904857 0.20669138 -0.52911776 -0.5836346 -0.038439423 0.19193538 0.42704442 0.27136445 -0.34893534 0.7255249 0.2848773 0.3326448 0.08368264 0.19262105 0.051440492 -0.4691098 0.22209644	Formaldehyde is an aldehyde resulting from the formal oxidation of methanol. It has a role as a carcinogenic agent, an allergen, an EC 3.5.1.4 (amidase) inhibitor, a disinfectant, an environmental contaminant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a one-carbon compound and an aldehyde.
70678698	-4.047177 6.058445 1.6507 0.89061654 1.3600011 -24.128763 1.5663157 0.61640054 11.880389 5.5004277 3.5170877 -6.773806 -9.504675 7.112733 8.222249 -5.3777432 3.120046 -8.559971 -25.743122 13.148788 -9.505856 -15.235514 -10.053685 -6.2754846 -7.9320188 -0.18403003 1.7726994 7.821624 -3.1052039 -4.9770346 -0.10127113 -1.587731 2.0055132 11.613289 14.174237 3.0092523 -6.381602 11.9051695 0.9992563 -1.864234 -9.580146 5.2881374 0.7944142 3.740873 -5.7405543 -0.65352565 2.3607626 3.7919598 -2.9995983 22.148539 7.0422826 -0.1892147 12.8828 4.9546094 12.392676 3.1104326 -7.510986 10.454023 -4.7888427 -4.4542336 6.772894 -7.0281906 0.4659666 5.3205276 -10.194045 1.2133297 5.5236 3.682367 1.584804 -5.4189057 3.0731652 1.8984718 -8.102169 3.5210822 -1.1475118 -8.315117 -19.06441 13.998455 3.0944924 6.5712686 -6.332673 -8.46344 -5.4444447 4.4542756 4.3313136 -3.4697611 3.6351116 4.2703104 9.657706 -2.459643 -1.1239905 -0.6448708 -3.4054816 5.6941047 -1.4146004 -3.8871052 13.700612 -0.9859339 -0.7921206 -1.3496432 3.9532568 0.67625844 -15.554027 1.2401776 8.37036 3.168654 -3.6057827 -1.7306232 2.952775 4.9840245 -13.807906 5.5903378 4.24643 -3.1103046 12.988902 -7.1498814 -2.6572628 7.0371017 7.5074577 12.494951 10.980647 3.207752 -12.62521 -8.433886 9.365523 -17.383259 18.584618 5.8614244 -10.76605 8.85353 1.5743074 2.5150776 -10.753072 17.838015 18.35639 3.4510949 8.843602 -4.8575916 14.775356 13.174672 -9.520562 -0.7022652 2.5809708 2.6866179 24.744955 -6.786554 -9.362302 16.575302 -10.396002 0.6092619 10.340367 -0.0067864507 -4.5196857 0.4416896 0.66759086 6.5539126 17.488571 7.6542606 19.154577 -2.8222952 -16.850174 1.0414265 -11.603073 2.5812201 4.973383 -3.5038164 26.710445 6.3614783 -13.399092 -1.539691 11.654518 12.172322 9.780156 -1.7016356 -3.6706445 2.1791112 16.427872 15.624155 -2.9135256 -2.579566 -9.950425 7.8199944 -10.370837 1.0896742 2.7535164 0.30214882 2.742062 -6.451959 4.795614 -0.3126693 8.507991 7.6277323 5.835171 8.298529 1.0294709 3.4513607 5.712259 1.813478 0.55287397 1.0832124 -2.8861024 -7.1072736 9.090029 14.590879 6.395199 2.0678504 -1.8253758 1.3788824 0.84251237 10.578506 -0.8933522 -2.9013584 -8.232573 -2.819745 -2.8291826 8.263755 -1.7789441 -2.7755032 2.3675733 -6.1711454 -5.1368093 -0.30380294 -4.831959 9.984145 -3.5110521 -11.455332 -8.698313 6.8249187 5.5952563 6.400129 0.38638675 6.9977956 2.6527362 2.7984333 -2.301995 1.2034103 12.431874 -0.45625693 -16.962265 -6.747287 -2.5638685 -1.7597886 -0.5643628 -1.2643332 5.4905252 2.5460472 5.861931 -9.367199 -4.4810987 -3.0621395 2.3880963 5.440131 -4.2891593 5.1749744 2.150152 7.0254083 0.4329272 -14.58527 -5.3705115 2.9898436 -4.805644 -6.8770075 4.1985703 -0.6295125 1.200918 -7.3140144 5.8786707 7.0858355 7.969107 0.6630483 1.2498732 -1.5984768 0.83217406 5.508314 17.452383 11.785001 -1.3461717 -8.08814 9.955308 3.780506 -3.0742502 -3.2738082 1.181989 4.6143007 14.043937 -11.95275 -1.3666347 -4.1043725 14.952401 4.305265 9.923254 -9.605696 19.255285 -3.222564 3.0450532 -14.669778 -3.9249253 -3.7637208 11.307492 4.7619224	Beta-D-Galp3S-(1->4)-beta-D-GlcpNAc6S is an amino disaccharide that consists of 6-sulfated N-acetyl-beta-D-glucosamine having a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and an amino disaccharide.
86289080	-1.2587409 1.9198649 0.5144825 -4.894155 2.8316603 -6.5988483 -3.4357333 3.334709 -2.97102 2.1332529 5.1632066 -8.557324 1.9865088 5.8841214 7.162988e-05 -3.847073 -4.4380226 0.2840424 -10.185735 2.533366 -6.8063593 -5.5596123 -5.097257 -5.096315 -3.250759 4.493127 -0.059347358 5.505933 -1.9926585 -6.795898 -0.41666085 -4.847755 1.1346087 3.1872008 3.9131362 3.1120617 -0.49966344 6.1967616 2.4972034 5.206191 -3.0118568 -4.6514587 -3.1685963 -1.18496 -7.014167 1.0300777 3.3425007 -0.42031217 -0.89121413 2.338037 5.4079485 -1.7061867 3.9229727 1.6638324 4.279323 -3.001213 3.07583 -2.6987998 -3.9565628 -2.4393883 -2.0102735 -3.2801356 4.062656 3.582101 -3.432133 4.364276 0.7761722 0.041367725 1.1800629 -1.3835034 -0.030980878 4.032226 -5.4924564 -1.3659744 -2.9904778 2.0473826 -5.3273616 -0.14785993 1.3786376 8.136239 -2.3083577 -1.7611797 -0.04093089 4.243393 1.0645994 -1.9185772 4.717906 2.9327972 1.9907779 2.1576188 -4.6784635 0.63841444 0.7244933 -1.2274413 -3.1984653 2.8998826 0.7730183 1.2502228 -2.989117 0.33233148 1.9732485 0.6914022 -2.7291577 -2.7687314 -2.291131 -2.0890641 2.0058656 -3.4806197 0.96683645 4.795687 -3.2876437 -4.206488 -6.3391676 -0.3440126 6.388291 1.2133414 5.532195 2.4113104 4.693691 4.3730907 6.018081 -1.5683182 -6.5422196 0.3870435 1.5937604 -9.458282 9.71868 8.859527 1.4441823 1.5066835 8.012331 -1.6426479 -5.9072833 2.3465939 5.17978 2.7744198 0.5544309 -2.176535 10.986434 1.7553337 -2.0672166 -0.26872852 3.8158455 6.193753 7.728258 -6.851549 1.8036665 4.1648326 -6.832117 1.5705245 2.6927032 1.1752347 -13.369665 -0.90167224 -1.1370554 0.38505507 5.0265455 3.3370588 5.807438 -2.5484493 -3.5633411 5.7452407 -2.3417535 -7.8327703 3.6895168 -8.046463 4.9724765 4.8345437 -1.1206471 3.1349506 -0.52015203 4.546976 2.9366212 -0.12332745 2.3283687 -2.9819796 8.737206 2.20119 -3.9321766 -8.750575 6.179943 -0.34003818 -3.2669253 -4.554821 7.5569806 -2.1402354 -7.9738116 3.4147193 1.9005753 3.4554734 12.82724 9.043029 -1.4987596 -5.108759 -4.866067 0.403989 -1.6468611 1.8183237 2.328036 -1.8021345 -2.3573925 -3.2913122 2.1359456 1.0270793 0.17425114 1.700896 2.4374835 0.29928866 6.1641483 4.2489448 -0.14570232 2.9253137 0.7493757 1.426923 2.0613496 3.175527 -2.6517997 4.055971 2.5086088 -0.6774878 1.1477526 -2.2085502 -4.671214 -0.6031778 -8.679807 -2.0204954 -0.70778334 -4.186568 -2.2036333 0.8012569 -0.034371376 5.12259 -3.825872 -4.3630395 5.557276 1.4013325 5.1223345 -0.36429507 1.0401247 2.4513137 2.8113132 -0.42439845 -1.6268284 -1.9805849 2.4034004 -3.38125 -0.39625233 2.5457454 -2.7593293 1.6802354 3.830269 4.8795257 1.6000875 4.733037 -2.5990047 2.1691751 4.344089 -6.6539006 1.1035237 -3.2709978 1.9499167 -4.1712584 -1.9626826 -0.79928124 1.7247466 3.8029044 2.1426058 -0.056173887 5.727862 0.44302076 -3.3339102 0.92495507 3.9931452 6.0607376 7.3912206 -3.8541205 3.165916 1.6406922 -3.2705703 -4.8791604 -2.6176856 -3.6800852 -4.241404 1.7876575 5.733907 -1.7168546 1.8851874 -0.36792856 2.4877698 -3.3167176 8.811687 3.5072238 3.4224575 -5.9635634 -0.13367078 -5.8131843 -2.1826248 3.5992568 3.7886033 2.7746077	Diphthamide zwitterion is a zwitterionic tautomer of diphthamide having an anionic carboxy group and a protonated primary amino group. It is a tautomer of a diphthamide.
91825669	8.822971 23.494701 5.3280034 -10.144396 7.2912498 -26.374393 -5.4999447 17.864037 0.8753355 16.541153 19.764996 -17.547792 1.8412122 8.62529 6.0205646 -11.222356 9.488718 3.6074388 -39.360996 14.3106985 -20.528887 -19.197556 -18.72706 -22.652357 -18.490072 10.523489 5.8797812 23.703518 -10.531773 -17.351448 0.1556485 -2.1890676 2.4217913 18.7111 25.599417 11.594373 2.3536372 24.808292 0.16556464 6.171346 -11.7827835 -4.427297 -5.418021 -8.694545 -24.020073 1.9320374 6.0163794 1.7490394 -3.101828 11.626943 23.796432 2.77171 15.363351 14.416819 18.852446 -9.552889 1.6977878 -1.100849 -6.6287518 -15.782464 4.228487 -17.460888 10.543232 23.764345 -1.4765449 -0.43939447 5.663109 0.8188376 8.469716 -0.02418819 2.6303492 5.6488314 -23.774147 11.514129 -1.5906649 3.9363434 -19.040493 13.905143 7.225895 7.734474 -11.484824 -8.736462 0.05088748 15.113269 2.5284603 -2.6139853 12.0227165 6.446715 23.115042 -14.531708 -2.0613842 1.9488273 12.5948925 2.3372207 -6.3922524 -1.3356575 14.332208 -2.4851902 8.466489 7.0131764 12.929827 10.928847 -15.0728 -2.0445185 -5.844339 2.2308571 2.1261191 0.9670509 10.556992 25.995678 -20.173801 -1.3078358 -17.899921 -5.168518 12.9253 -2.921164 -5.985619 5.774365 16.82742 19.756123 25.022123 -0.13590091 -24.600508 0.26295406 14.951237 -32.03379 32.566387 21.275126 -4.6867614 25.572298 19.593502 -3.7326176 -19.927795 21.390228 31.202566 -2.8501592 10.165064 1.5250264 34.342453 17.829754 -4.7429876 -4.3898153 6.102104 19.022312 32.74799 -32.152027 -10.525353 31.96247 -29.352486 3.4681861 16.076561 -0.56883585 -28.31054 6.56617 -9.344739 6.512184 20.720413 26.56012 33.08108 -12.75018 -20.794815 4.4314213 -24.135994 -13.320442 14.37176 -9.886664 31.828163 18.9156 -17.676119 1.8559836 8.24297 17.368757 11.12599 -4.591131 -0.3729051 -5.080019 32.278843 11.062683 -8.535637 -9.233326 2.8035996 -1.3838803 -9.8400755 -1.9510229 19.7662 4.79543 -4.0580883 -5.021045 4.921003 3.002654 16.370922 19.451378 2.7839417 -6.4314275 -3.1775234 10.337356 5.250938 -0.14580329 1.634056 -0.09004724 -9.306232 -9.687347 13.762312 16.035894 3.871461 -1.3486161 2.9650197 -5.5418406 12.940049 11.841091 1.7181814 6.007252 4.928029 -2.773436 3.2317145 9.520491 -7.592094 5.70033 17.636236 -4.059108 -5.9198747 -3.000788 -11.644628 10.813272 -26.842701 -7.447479 -10.08545 1.1003451 -1.3283056 2.2934928 0.9874677 13.50459 -8.40106 -7.779653 -0.23117527 1.6145374 23.062178 -5.328998 -6.6717057 -7.85346 3.5280466 -1.6630236 0.16283986 -7.0730386 12.122872 1.8280932 1.5490716 -9.732366 -6.3747125 5.387233 18.242935 7.513807 4.9935536 1.9782766 -0.84935105 5.1022925 9.501947 -23.581398 -11.022592 -6.548289 -1.4495902 -13.263919 -6.468699 -5.112006 8.813343 -2.8587863 11.7902155 -0.93644315 13.978982 -7.8768506 -3.843527 3.1327841 13.197838 -1.0879748 20.431047 13.908267 -5.373916 -13.11965 5.072491 -1.2421509 -3.1410398 -4.1060295 -10.855941 0.24476817 17.24958 -5.954021 1.1343399 -7.7772865 13.774693 0.075608656 18.29647 -2.5308454 17.321405 -5.268501 4.8390656 -19.045923 0.65573627 9.397671 8.790987 9.743517	(11E,13Z)-octadecadienoyl-CoA is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11E,13Z)-octadecadienoic acid. It is a conjugate acid of an (11E,13Z)-octadecadienoyl-CoA(4-).
57397583	-5.4724073 11.026274 2.5923548 -2.9285636 1.3126221 -30.701288 -2.8982203 1.7018418 14.31129 4.103533 5.286253 -13.753664 -13.6562 22.61733 13.175785 -1.8527424 12.161733 -10.187006 -40.350826 17.575151 -11.368877 -23.37939 -11.685938 -10.707083 -9.072757 2.493474 -0.57310706 13.324975 0.21815123 -8.535578 2.3966851 -0.92629683 7.6946955 12.251652 21.889647 2.9853036 -4.9818444 12.939535 2.9067953 -2.5114164 -14.070765 5.5364347 -4.037426 -6.4096303 0.3996141 -2.6625538 6.461574 2.7473254 2.5457523 30.321127 13.136068 -3.1302931 13.103208 2.9123058 15.935812 3.4503694 -10.688696 5.9363375 -7.2052817 -1.5126545 0.7809676 -9.550845 -2.2397275 6.4011445 -7.0413327 -0.3638125 4.3285666 7.3108516 -3.2456248 -5.3718524 3.1452074 3.4031456 -12.024669 7.2866626 -1.662707 -12.076219 -25.308735 23.928167 6.6290584 10.402662 -9.509045 -12.342475 -4.470179 2.8735454 6.4379983 -2.9479578 9.28532 -0.84446734 16.701376 -9.3866625 -3.5623958 -8.78855 -1.9168028 1.8343427 0.67296195 -5.2359433 10.237132 4.339161 -3.099845 -3.7361236 9.497079 -9.507846 -21.01915 -1.546361 18.02538 8.058188 -0.6456284 -3.201765 3.6960218 3.1957269 -13.112081 5.8416095 2.669553 -3.1916816 24.136456 -15.809517 -2.9846027 4.009415 15.219859 14.995691 14.763295 4.2396355 -17.558765 -7.4440336 13.950433 -28.974255 22.533516 13.329365 -20.95389 9.798968 1.6638818 5.12727 -20.538538 17.955624 34.60313 11.622908 4.3301964 -9.133925 17.794872 23.336218 -12.393836 -2.3764288 1.9059825 9.057399 34.135193 -11.674843 -10.049863 17.482508 -19.982359 2.5689516 19.728449 0.537879 -23.733479 6.526728 -6.1759763 8.75026 25.407612 10.080571 20.703783 -14.762661 -21.09476 3.1963725 -10.03426 -4.028608 15.977521 -4.533825 41.996323 13.078182 -12.533363 -4.7575493 10.116788 15.397234 14.08489 -4.851876 -1.6447765 0.22178686 15.536073 11.969583 -7.149202 2.3425603 -9.113786 0.39116514 -20.266123 -3.7740893 3.9962823 -7.3893433 -2.6291413 -5.3114095 1.7808805 -0.9963474 13.217839 4.327955 3.448239 8.593948 -5.2354693 5.457247 4.9658012 -0.54800963 -0.30192178 -0.5528544 3.3078363 -9.684606 8.384508 17.60884 5.074929 -0.61293215 -6.3965664 -0.85564584 4.0086827 10.1998625 -0.3292398 2.7296102 -9.076066 -3.902588 -1.9230608 10.970173 -1.8915715 5.7353954 2.1718998 -11.790937 -1.2038497 -11.726021 -5.2580647 6.561946 -9.402676 -12.909785 -2.1710827 -0.7627572 9.27337 -1.6773205 4.1477227 11.832947 7.102643 -0.18492275 -8.916285 -1.0872006 10.464254 0.2596388 -15.410898 -9.26846 -4.2509203 -9.187741 -7.2237687 -1.2856892 11.957721 1.3922795 6.3429537 -8.551138 -5.39657 -2.5396311 4.537866 9.714044 -4.033932 7.817945 4.1743493 10.092166 3.5757732 -22.142162 -5.2392335 -1.3799323 -11.085056 -9.341013 -2.7801688 4.647447 -6.304318 -4.0823584 6.728966 4.4550195 10.777433 4.3880515 5.818584 -3.631466 -0.31020838 11.610954 26.770456 14.132542 3.1088235 -2.5250285 9.326627 5.165022 -8.062147 -12.482238 -3.0663102 7.6152983 14.592626 -14.080317 -4.018608 -6.352822 21.626143 6.677172 2.9960313 -5.4402947 26.962263 -4.431311 6.4145865 -19.735596 0.13774519 -7.143731 9.685154 7.594985	Kaempferol 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl]-7-O-alpha-L-rhamnopyranoside is a glycosyloxyflavone that is kaempferol attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a beta-D-galactoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from a kaempferol.
9571080	-1.0545012 7.838012 -8.336622 -3.3854444 1.085941 -8.718998 -9.786214 1.6185186 -3.1348262 7.472112 5.630988 -9.098399 1.5713739 8.306663 0.7014643 -5.216595 2.308199 0.38647962 -10.310561 8.455758 -3.8744278 -3.9100487 -9.745357 -6.3354673 -4.8087626 1.0133915 -1.347858 5.591836 -4.4816422 -11.257656 -0.41357508 -1.095927 3.4485726 9.615526 4.6468544 4.9563503 -0.17400517 0.6910998 1.4778029 1.184147 -4.31903 5.5169444 2.4194028 4.4179025 -6.737711 -2.0249746 10.976074 -8.952709 -4.3696275 -4.241019 11.475616 -0.71631485 7.57941 5.6018586 3.1381745 0.4208131 -2.5480378 -3.979171 -5.5509844 -3.9142287 4.328729 -7.449852 0.42526737 7.4717226 -7.3183208 4.1207094 -0.3288097 1.1220298 -4.9093843 5.4557877 1.9139715 5.9499435 -12.169121 -7.011239 -6.8211527 -2.2111075 -14.599386 4.035844 8.356255 10.7953 -0.6749401 -8.302369 1.2709267 7.091876 -3.082021 2.4946694 4.889703 4.5433025 13.738967 -5.22141 -11.503313 -5.6624594 0.25530818 7.1849456 -6.524876 4.9355783 4.2767696 -3.1670408 -3.9815564 1.2852019 4.510885 -8.461775 -10.289513 -3.2900176 4.783727 -3.0209017 1.5797068 -5.4861183 -2.8899841 11.923943 -1.581155 -3.007886 -13.466362 -5.7442493 8.948659 -2.3176684 7.681626 2.2360282 3.5224164 8.113456 6.094043 -10.086827 -7.3278813 0.52120876 10.875672 -10.183056 19.54371 6.6073985 3.2554557 8.93545 7.7660666 3.2837296 -13.716253 10.3744 15.533049 -0.82602704 2.2774606 -3.2481892 9.637606 7.6156645 -2.3213944 0.7597046 1.8526762 3.6087017 14.831714 -6.8957596 -5.335167 12.896195 -10.113337 1.1772871 9.669432 -3.0366998 -11.48895 0.30454773 -0.32764482 -4.1045465 8.0798435 4.0351477 7.502239 -12.022529 -5.9373293 -1.1056103 -16.886202 -0.18482395 3.297708 -12.205301 21.834158 7.434131 -3.4551423 -2.1378124 0.6609895 -4.788209 15.090098 1.8023869 3.1572056 -4.384052 7.7483435 6.797392 -2.3037155 1.6238735 5.3454833 0.30789694 -2.206088 -8.302032 5.6292524 -5.21838 -6.9246316 5.242928 -0.82289654 -2.2011936 20.992205 -1.0499889 2.8073697 -2.9243715 -6.0352693 -1.4577999 0.4103522 -0.92207384 1.3362402 -3.5677128 0.99060374 -13.482591 2.7086132 7.299502 1.2184316 3.8632877 4.9584637 -5.548512 9.983185 3.834883 3.7200599 5.4220343 8.590304 10.943134 6.2994423 9.987945 -4.6282606 4.4543276 -0.81014454 -1.6661179 7.574512 -14.16773 -7.186076 -3.462463 -14.235387 -2.6647377 6.495957 -7.3162575 -3.1302352 -3.2274463 2.2134 7.6964903 -0.621691 -3.829574 -0.33173177 3.2177906 -1.778841 -1.9368294 1.3125271 0.40539154 4.3179975 -11.4600315 -5.878963 -2.342869 -0.53769296 -3.7327528 8.728216 0.5716659 -3.21904 1.2241166 7.6815476 9.516421 4.564959 -0.6828778 -4.3215137 5.7780905 4.8118844 -6.2726192 0.63533866 -10.098665 -1.6332674 -5.7172747 -11.181162 0.9797499 -4.57593 -2.5627685 -3.1189167 9.701692 5.000681 5.508622 -1.8674176 1.9906328 7.960332 10.77377 10.536737 -7.9115286 4.0894437 0.9000153 -6.6087394 -2.113692 -4.800531 -5.425008 -5.2651167 5.1529975 5.5226383 -4.40011 5.866844 0.8744474 -0.8038165 -2.8742867 9.027932 -2.7272887 7.386992 -3.2846599 3.856261 -12.045077 -0.64404815 7.3345027 3.0281363 3.3776822	Cefozopran is a fourth-generation cephalosporin antibiotic having imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cephalosporin, a member of thiadiazoles and an imidazopyridazine.
86290015	5.326101 9.470927 3.834091 -9.25803 1.882436 -8.618471 -4.6856284 7.694336 -6.6903887 5.291873 10.862364 -8.910829 1.1520919 -2.287884 -1.001662 -6.2498903 -0.7288786 5.5489483 -13.3876505 1.082611 -9.333011 -7.16125 -2.1867688 -13.601005 -5.995414 8.312181 1.8223633 9.416344 -7.732698 -8.341848 0.65635026 -6.66255 -1.8172463 7.8643084 10.311946 7.985191 -3.580862 14.714732 -3.1655746 7.783235 -3.8626812 -9.618124 -1.3098874 -3.8511696 -11.913071 1.8237863 -0.58067584 2.9909813 -2.3208013 5.886518 11.2682905 3.9919825 8.434948 6.963892 7.4971423 -7.8368506 2.2984242 -1.0249691 -1.996299 -5.677954 -0.17368992 -12.746266 3.8150735 14.195445 6.529305 1.6424193 1.7088121 -2.4424772 4.872876 -3.317219 0.3370149 -0.12246251 -8.111111 5.0519257 -3.3265398 1.6114831 -4.955467 6.171355 1.983006 2.4687195 -7.8188686 -3.5465715 0.32446074 7.7072315 1.6544071 -1.4883859 5.317337 4.513462 14.616462 -5.9359274 2.3001556 6.111725 6.0024977 -2.1626465 -0.9722 1.6041673 4.3526754 0.14311054 6.1378865 7.6901937 7.7417045 5.8686447 -6.536691 -1.8676733 -9.705933 3.3232815 0.58642924 1.0905085 4.853979 11.114863 -8.463914 2.3159041 -10.001942 -2.1268115 3.8907938 0.24174805 -4.3429093 3.8793263 8.158151 10.359573 15.378017 3.2647414 -9.965277 0.32625046 6.9450006 -17.966274 11.147747 14.898596 0.82951415 9.128927 13.275854 -5.5937705 -6.4846854 6.361789 9.815882 -3.5069108 6.324664 1.4272429 16.944729 0.5939789 -5.0186424 0.50620055 0.88911736 7.397296 13.987775 -18.443638 -4.085115 14.244514 -10.217963 1.38249 4.090093 0.32973784 -10.556938 2.3033564 -4.791638 3.5132866 6.8014255 13.376185 17.334736 -2.233447 -12.340759 4.267037 -7.647257 -9.184605 9.697052 -0.7723829 8.367639 9.122493 -8.513691 7.6331406 5.20096 13.338048 -0.6794509 -0.2460006 -3.9873106 -1.5111623 18.118069 8.133657 -9.95658 -15.623175 0.5531153 2.8590055 -7.0635076 1.7502164 8.078046 4.8071704 -1.5501789 -0.27643284 6.67812 9.994221 3.323009 16.309284 -2.0394077 -1.7471151 -1.3446041 1.5520594 3.2191217 6.5314474 3.486259 0.7242804 -8.080735 -2.0484667 5.269066 5.8023076 3.0053382 -5.685493 0.77641404 0.6851406 3.3271167 2.5600364 -4.1532197 -1.5519155 5.207447 -9.337899 -0.6128217 0.11112693 -6.11585 -1.8453226 11.42719 -3.083314 -4.739994 6.265041 -5.959797 6.1030107 -19.448025 0.89817894 -6.1066065 0.09770047 -7.9269137 7.7577944 -0.2933721 3.3768315 -5.785548 -5.3686237 2.6252468 -1.361264 13.020933 -1.5470067 -5.680977 -0.70889044 0.5362973 -2.8178914 4.3431153 -5.008848 7.379282 4.1389384 1.0065032 -2.3933182 -3.646051 9.187206 7.665606 -0.15282057 0.07427688 2.697616 2.203392 -4.192411 7.812171 -7.790452 -7.4146314 -5.021468 4.309146 -5.861134 -1.3823 -5.520925 7.67309 -0.19162516 1.903029 -5.595516 9.998178 -5.1817803 -4.5318627 -3.0373366 2.9758224 0.5364494 4.010715 13.399365 -3.0549674 -5.8392153 8.165771 -2.5995812 -3.7154768 -0.8684558 -4.621355 -0.23765984 12.082073 3.737699 1.7125068 -2.3559601 7.7144575 6.085638 11.731404 3.1986377 8.089557 -3.2309346 4.20577 -7.666465 2.1974459 2.2070928 5.4032593 5.920165	N-hexanoylsphingosine 1-phosphate(2-) is a ceramide 1-phosphate(2-) in which the ceramide N-acyl group is specified as hexanoyl; major species at pH 7.3. It is a conjugate base of a N-hexanoylsphingosine 1-phosphate.
122391324	-1.273906 4.8353424 -0.59324306 -6.8168917 -1.4419907 -8.607944 0.013726652 4.7030983 -5.5601087 3.1969724 5.0167294 -7.641937 2.2515204 -2.6779988 -1.3441613 -5.363835 0.22393268 -0.061550763 -9.788943 5.5564175 -7.237103 -6.8773217 -4.6697273 -8.380136 -3.720625 4.6865416 5.454376 5.650633 -5.0080256 -8.408909 -1.9135182 -4.511396 0.6407354 8.552767 5.1334577 7.371425 -1.424135 6.949816 1.1850541 9.866259 -2.574453 -2.1273491 -0.64919776 0.19415489 -10.820438 1.2002016 1.1883758 1.6645817 -4.2765703 5.705826 6.9165373 2.8950691 2.3874362 5.23717 5.4687934 -0.6148092 3.0648074 0.85689056 -0.21835166 -3.7667677 -1.1086509 -6.124175 6.331366 7.5277042 -6.0776105 4.2325625 4.765236 3.0632117 0.7035808 -0.3553287 3.0876336 6.4115224 -7.1653986 0.5592586 -4.033493 -0.34479302 -5.235015 0.055261433 0.19581655 5.981644 -8.248753 -4.5819435 -1.5775015 6.445279 4.438434 -4.3384566 -1.27496 4.1709943 4.972681 -0.71243095 -1.0673715 2.289763 0.8347714 5.5895095 -1.3305562 1.4689012 1.1708686 -2.3652647 -3.7699888 1.1236892 3.5752707 2.999366 -4.513828 -4.071298 -2.1808634 -2.4502144 -3.5977335 0.8154399 -0.98376954 5.5614185 -5.754048 -4.6246247 -8.04637 -0.112578034 -1.1625513 -1.4189638 1.1153824 5.2134266 1.7676528 7.1520042 3.0974827 0.35146526 -4.0186796 -1.2602221 3.3146598 -7.379782 10.374197 9.158417 -2.67077 2.6403756 10.163723 0.72317135 -5.269327 5.3181214 6.0304985 -2.9935188 -2.27486 0.09789552 14.122576 0.6654379 -0.76031446 -1.3885567 2.8073246 8.056357 9.737862 -10.913835 -2.7680688 6.446842 -6.117084 0.5917878 2.705584 -1.9627284 -6.8105216 2.5897994 -0.09039595 0.18828571 6.4776416 5.415689 7.6999173 -3.7839253 -10.755241 2.6989272 -2.471972 -6.42095 2.2879589 -6.9539313 9.966055 5.4444137 -5.1506624 0.5755721 -3.007281 5.1229844 2.0062861 0.8832107 -0.9390937 -2.6114576 13.25861 7.4887815 -8.71349 -10.897352 6.383486 -2.5780692 -6.3358684 3.5333004 6.670631 4.8208604 -4.4954386 -0.13501912 4.20788 5.125436 7.8869276 8.016332 2.6093943 -5.7543187 -2.913591 1.9982724 3.7914126 3.9137938 3.3378236 -2.5891774 -6.457321 -2.8895102 2.7479587 4.695837 -0.78192145 -2.1925912 4.3982196 1.7987671 5.574074 2.5236037 1.638676 2.088367 1.9565332 -2.7600107 4.2775755 1.7911276 -7.0934443 -1.2954693 5.492967 0.2913223 -1.2336919 6.22582 -5.30462 4.7960105 -10.55996 2.261102 -3.6897235 3.3321743 -7.5951004 5.209171 0.81230444 3.0070405 -7.579239 -4.998373 3.323405 1.8000621 5.287634 -1.739871 -2.483639 -1.4612156 2.3516107 0.5785509 -0.13798144 -2.178539 1.8827206 -3.8456745 -1.1766312 -2.3632839 -5.7689385 3.1130257 9.148093 3.298799 -0.75543 3.9158738 -2.6450403 -1.5174897 9.527504 -4.0959597 0.39554128 -1.0496851 2.269845 -7.823041 -2.3478768 -1.7063662 1.6333467 1.7366934 7.4517064 2.6226482 8.094785 -4.45265 -3.8167021 0.4875879 4.361068 5.387465 7.342635 0.4164981 -1.5499022 0.30951387 -1.3867462 -3.0305572 -7.467385 1.4886975 -0.24474075 2.3734944 7.7668757 0.3298487 -0.0066087544 1.4925779 6.264966 -0.20645313 11.896233 -2.2062094 5.904698 -3.6504064 -1.6540955 -6.6069126 1.3185542 1.3316737 6.7285967 2.7219977	S-(4-oxobutan-2-yl)glutathione is a glutathione conjugate that is the product of a glutathione conjugate addition reaction with crotonaldehyde. It is an organic sulfide, a glutathione conjugate, an aldehyde and a S-substituted glutathione. It derives from a crotonaldehyde.
25244216	2.2676158 6.1972356 3.5768535 -1.6214997 -0.81802917 -9.1132 -0.4375501 1.7432737 4.891843 3.4928737 3.87566 -2.7212553 -3.4011996 3.3065908 1.2933059 -2.5402608 3.0909534 -1.830279 -10.749996 4.29862 -3.6707761 -8.244324 -6.798996 -1.120115 -5.931582 1.6206132 0.48857972 3.7587576 -1.2704064 -3.631286 -0.4731583 -1.8261387 0.93237996 3.5187445 7.6556845 0.7013691 -1.2431412 5.6526575 -1.0103303 -0.5448056 -5.872142 1.8513303 0.558805 -2.3573928 -2.287724 1.4289594 1.028639 1.7900902 -1.7881358 4.056669 5.101929 -2.57689 4.42643 0.6682649 5.5067835 0.94094384 -2.9521222 2.7094762 -3.599373 -1.9373821 3.578674 -3.7228727 0.71618265 5.3701267 -0.46253267 -0.40520537 1.870132 1.2546587 1.3183981 -3.2980447 -0.91001284 2.6442885 -5.006261 1.8478401 1.4465542 -0.9039376 -5.6162977 5.08554 -0.23756146 1.3814919 -1.4398525 -3.5630155 -2.2596946 -0.1132324 -0.51196164 -1.4430511 6.5152764 2.2736967 5.353674 -1.0995978 0.7048157 0.120572776 0.0181022 -0.71760476 -2.3321514 1.3263562 5.783955 1.5804892 0.749005 -0.3258357 5.027892 0.6642334 -6.4171667 -0.6281168 1.4765561 0.688247 0.88059795 -0.8078602 1.9164326 3.7571023 -4.1356626 1.0374385 2.5717368 -0.9788009 9.411474 -1.9969528 -2.1208212 -1.5291708 3.9662156 3.5153277 5.1181655 0.76560783 -9.392289 0.043787226 2.669413 -8.527908 6.060859 5.23623 -2.3149633 5.3907347 0.49095675 2.2784433 -5.7681913 5.9086704 10.317188 1.9264454 5.6198854 -0.68006325 8.258932 4.778004 -1.6969671 0.36126733 0.21015033 1.8523797 8.211347 -5.529241 -3.094844 8.0402355 -4.8437457 1.110724 4.0067887 2.8448458 -6.977195 -0.17900398 0.522685 3.8996947 7.6620545 6.1683636 7.4517846 -1.9458848 -5.6668553 1.1752937 -4.719602 -2.5892403 1.4960511 -2.3978927 12.140599 2.2061327 -6.967606 0.33561724 4.2774873 6.043393 3.629632 -2.6478353 -2.9080286 -0.5647325 6.779238 4.4470406 1.8720196 -0.86922175 -5.0526385 0.6837476 -5.6186256 -0.48595238 0.60228115 -0.9065444 1.9236091 -1.6884224 1.8114656 -0.3656466 3.0064588 5.2162595 0.58437335 1.6764327 -0.5496399 2.3815532 3.8381457 -0.3457539 -1.3892566 0.7970084 -2.134695 -0.92447203 3.597098 6.805057 3.604413 0.62337345 0.54428816 1.4703826 3.225226 5.732841 0.40697497 -1.5718656 -3.5812244 -3.3481097 -2.4151824 1.0854341 -0.36619374 2.4199002 5.5972915 -0.1694318 -1.8029879 -2.9220552 -0.91053724 4.7671237 -2.318921 -5.498201 -2.9400373 0.6393124 1.328072 1.0227027 0.32490098 1.7862054 1.0072984 2.1409562 -1.4499863 -1.6408329 5.057693 -1.046515 -4.839793 -2.985218 0.063633524 -0.3411228 -2.1403704 -1.4973227 5.0363507 -0.0065832734 -1.4608189 -0.5740124 0.31686488 -1.243452 1.7704822 0.32432288 -2.0055132 1.839909 2.5063143 2.9168687 -0.9349569 -5.451753 -2.0350924 1.668222 -2.476654 -1.6520882 2.398066 -0.23726991 2.5253801 -2.7702978 1.6910328 -0.25474894 2.4981132 -2.3921156 1.381388 1.356086 1.1836646 -0.8300486 7.8267527 7.053166 0.6947613 -4.218755 1.0710113 3.136406 1.4507362 -3.7125645 -3.1296225 0.08637494 3.7541428 -4.9291563 -2.4226549 -2.2819247 4.58046 2.326536 3.8559449 -2.0945022 8.393535 -1.2910278 1.083936 -5.9460316 -1.5984895 0.55509144 5.3684673 3.8123655	Beta-D-fructofuranose 1-phosphate(2-) is a D-fructofuranose 1-phosphate(2-) obtained by deprotonation of the phosphate OH groups of beta-D-fructofuranose 1-phosphate; major species at pH 7.3. It is a conjugate base of a beta-D-fructofuranose 1-phosphate.
119058149	-0.19325253 7.091023 -3.6080742 0.4625181 -1.7906158 -7.6876574 -6.2964115 1.0758812 -1.0007169 3.4927876 -0.072223306 -3.4717953 0.86230844 3.2363625 3.1097395 0.09526085 1.6949711 2.6366222 -4.717318 4.9112654 -4.0433483 -4.2117043 -1.9952613 -5.497663 -1.1109891 1.2648468 -0.10489091 2.364256 -1.9794649 -3.897213 -1.281735 -1.511612 3.585804 6.373509 2.5517578 4.453757 1.0384754 2.1762714 -0.24129725 2.160228 -2.883465 3.2754538 3.2980497 -2.557253 -1.3602306 -1.4525504 2.889339 -0.18455997 -2.9760904 2.127125 6.2050467 -1.9268103 3.289617 2.608876 0.9645824 0.08518791 -0.98122877 -2.470059 -2.7863808 -0.5187352 2.3976347 -2.2091322 -2.00274 3.4322355 -3.7626333 0.22353187 0.15182972 5.6294427 -1.8120674 0.115131 1.2319555 4.9363127 -5.1332307 -3.738661 0.116378695 -3.9356122 -3.9151428 4.1783195 5.677533 6.1730757 2.3900354 -4.9172907 2.5372353 4.224752 0.9696319 -3.1862564 0.9726398 -0.5237185 3.385705 -2.054537 -0.21332091 -2.5546887 0.7707974 2.711485 -1.8180887 3.09534 0.30202657 -1.7146474 -6.0245748 -3.1997738 -0.26851887 -5.065067 -6.623927 -1.9609244 6.875036 -1.0993208 0.3769002 -3.139561 -1.5387714 2.4127076 0.33230677 -3.4657767 -3.805151 -2.0030165 5.950026 -2.967755 3.4811313 1.1237959 2.9981678 4.281748 2.6049676 -2.3270595 -6.0775414 -2.534855 6.792003 -5.24749 8.72767 2.6073382 -0.8564143 3.4929893 4.358183 2.0156481 -6.9908466 2.0637903 9.25058 2.8244424 0.8620363 -1.4438201 5.2025576 6.3137774 -0.027814334 -2.1943104 -0.14499727 3.3642087 7.6323905 -4.516113 -2.5995317 3.852149 -3.5820167 3.2481008 4.692849 -2.974456 -10.706202 -0.24904646 -0.38675183 -1.1078384 8.657404 1.315178 2.158213 -5.591767 -3.3581383 -0.388642 -4.613206 -0.31164443 2.9047318 -4.405073 9.495771 4.106179 -5.6071053 -3.5368915 -1.7402809 -0.766311 6.201159 -1.6713359 2.8638506 -1.1046748 3.5175211 3.9267154 -0.98074234 3.5882425 3.4181077 -1.8300582 -5.686261 -3.4443564 4.4452844 -3.9933684 -6.533878 2.8101854 1.2223719 -0.49388447 7.842114 1.6863056 0.26517537 -1.032812 -5.104812 0.3595094 5.1112022 -0.4647221 0.25074902 -0.37658593 -0.17684835 -6.453924 1.9210923 6.0380034 -0.2570242 1.925685 4.0620184 -4.192337 4.771082 4.333585 1.3278166 6.9832096 3.3705194 0.6849117 7.078888 0.60524416 -2.902115 -0.71699095 0.92282134 -4.826066 3.2623634 -7.7981195 -4.606095 -0.68402666 -7.4500985 -3.5009851 1.7057991 -1.1809713 0.3710271 -2.7316396 1.6485804 7.240348 1.0464963 -3.0785036 1.178797 0.8895797 1.4081862 0.043535106 0.20028219 -1.7441489 0.20622398 -4.4412785 -4.594708 2.0925176 -2.5536752 -6.523106 1.7577152 0.7760816 -3.9633763 -1.2277261 6.553222 4.2100124 -0.47075987 1.5954787 0.12102093 2.349059 5.4079432 -5.4791207 0.5865421 -4.260558 -3.1161664 -3.7331343 -6.357114 0.8229026 -7.19546 -2.1473067 2.1136167 -0.23618595 2.0245845 2.6050098 1.141059 2.4312482 0.62634724 5.680247 5.474442 -3.7345827 2.671266 2.379686 -2.1667352 -1.6907496 -4.1432743 -2.7780778 -0.022238918 3.5924723 3.9429636 -4.733166 -0.6827137 1.1740991 2.566427 -1.241931 2.4849045 -2.5961888 6.705599 -2.2182012 -0.12063567 -5.691211 3.9369423 -2.5606337 1.42697 3.7853637	(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid is a member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at positions 1 and 6 by carboxy groups (the 1R,10aS-diastereomer). It has a role as a bacterial metabolite. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylate.
11766614	6.0898423 14.930479 4.120804 -3.6206641 -6.4113946 -31.510445 -3.033402 -3.4209318 22.926819 16.552212 10.102667 -16.348915 -19.802929 29.182312 13.792435 -1.5690033 27.56081 -15.710293 -45.299717 23.40129 -12.989759 -37.588013 -27.273441 -4.061865 -25.781849 8.152445 0.60666037 28.35949 2.6645138 -16.976059 8.133149 0.97497433 1.0047209 20.392076 41.127827 -2.8746881 -8.98269 21.091862 -6.2797422 -1.0247203 -27.327589 12.261064 19.471027 -2.9018981 -6.218434 -2.0890427 -0.13152969 8.315178 -5.920757 35.342663 18.294788 -15.130049 19.699995 0.87244314 23.756182 15.778778 -6.6745057 27.14389 -7.439922 -2.4035048 16.930986 -21.758442 -5.3423233 28.431168 -14.930338 -7.7486877 8.654931 10.925719 1.7793224 -17.751188 -8.809408 5.9550223 -24.203196 4.105073 8.818932 -15.643344 -23.305773 32.671844 4.137755 10.867542 -17.727036 -12.530457 -7.6490426 14.884754 11.395755 -9.9848 15.147044 -4.786273 24.444504 -9.337683 5.0820475 -3.7947466 -7.7129383 6.3814807 -3.5608811 0.27802992 10.156637 9.037752 -8.464115 -11.002475 15.350201 -17.248045 -25.351412 2.380455 21.867298 16.435059 -10.823614 -12.972692 -3.2945817 18.262543 -21.136839 18.289982 11.16511 -4.3911595 32.43262 -21.058514 -6.1408744 3.9006553 23.638027 22.356642 17.977468 11.981238 -21.23367 -8.80796 22.231602 -44.9741 33.94319 14.18552 -23.880667 20.42833 -1.5356305 6.278491 -30.682837 24.693632 42.661198 15.025416 12.723813 -1.7393439 33.43677 30.316692 -20.970692 0.9106238 8.166532 10.826686 31.897795 -19.39881 -21.818296 28.779163 -22.530497 2.9847941 4.2754354 3.5725777 -20.027279 8.187955 7.738934 8.289263 32.178955 20.879822 37.808517 -12.364983 -30.965027 4.559867 -18.41154 -3.1944866 -9.936658 -1.4469647 53.27327 13.733016 -23.474117 -7.369999 16.454067 24.755285 10.336183 -2.54348 -8.30808 -1.8834785 13.336489 24.615995 -7.628489 1.462749 -24.089634 9.408101 -25.351217 -1.0198656 9.3839855 -5.116799 -3.189214 -10.019833 6.9675803 -0.9678449 19.6512 13.960174 9.628533 0.9736867 8.350276 11.01106 12.35126 -1.6970494 6.196517 6.9768896 5.964302 4.292017 15.45292 32.147243 13.056593 5.3409386 4.9377165 -0.15330718 3.3228097 19.89852 4.255164 -6.2828474 -23.368784 -15.931665 -2.9941235 13.491034 0.028206378 -3.9040444 7.423029 -4.5916085 4.895761 -10.098936 -7.9044805 11.75334 -4.399775 -28.310383 -18.051928 8.797728 10.960416 15.731808 -0.7131755 5.4814606 10.8832855 -3.4995894 -0.6863958 6.5843415 21.215647 -0.9750313 -24.212252 -24.717127 -12.557733 -1.8457803 -9.055506 1.8935086 3.598533 0.60825145 1.1200258 -0.55055267 -9.246823 -12.677135 5.797637 6.6532197 -13.717134 9.290948 11.123903 25.604752 6.454857 -28.131958 -4.8865347 5.787571 -24.481941 -4.8368883 -4.7076106 -1.6684804 -2.3834534 -14.293222 14.362195 5.7541146 20.933956 -6.423433 3.0208519 -0.77491754 -4.3543367 16.239534 31.242094 18.2542 -5.5972466 -6.4951587 5.256668 1.002778 -12.494198 -10.2670965 2.5955763 1.430672 11.832261 -20.528673 -25.564898 -7.0406218 29.932173 10.612523 12.938896 -10.85494 43.185944 4.3132563 -1.0078566 -37.87707 -2.3396626 -12.505701 14.360157 13.669431	Oleanolic acid 3-O-[O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->3)-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside] is a triterpenoid saponin that is the tetrasaccharide derivative of oleanolic acid. Isolated from the roots of Pulsatilla chinensis, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from an oleanolic acid. It derives from a hydride of an oleanane.
445049	4.3668833 9.193244 -1.5339162 -3.8229008 -0.5733596 -7.884718 -6.346985 3.2269342 -4.7227654 6.4142666 5.77432 -5.1453037 -0.2962093 4.573501 1.2070231 -2.0180528 5.630965 3.474784 -12.394314 4.239558 -3.7532308 -6.501238 -3.9413116 -8.085859 -6.438544 6.940683 2.762156 11.3602 -2.3159523 -5.9019403 0.4004982 -5.273683 -1.0940886 7.7436447 13.287475 3.9973464 -1.0502591 9.25899 -3.0468025 1.432635 -1.2186501 -4.2326636 2.662973 0.3594887 -9.42434 -1.5950505 -0.9601432 2.4363992 -0.77863055 5.638299 6.00471 0.9260851 8.207631 4.062941 3.67507 -3.7113838 -0.4569429 1.1291395 -0.024555907 -4.3909783 2.9570818 -9.368228 0.17197794 12.718715 1.1246284 -2.750286 2.705649 0.8400238 4.014464 -8.124236 1.7324221 1.6798545 -4.515427 2.5516438 1.2345974 1.8427925 -5.1090126 7.849616 2.1906211 1.3968747 -6.228877 -1.5197434 3.8519657 8.472212 1.4645197 -3.6125414 1.1145086 -1.0867399 9.576282 -6.780477 2.359291 3.4242704 5.9840693 -2.2141728 -2.8418698 1.0360663 -1.6819726 -1.2131916 1.08462 -0.45403552 4.055157 -0.109992355 -6.4782867 -3.3473487 -0.34272552 6.603995 -2.6375096 0.713414 1.5040114 7.118616 -5.5103073 0.23416314 -6.5615673 -2.9771283 2.540594 -1.9288703 -5.490493 5.7018085 7.355114 7.9299455 9.305973 2.7798705 -2.029178 0.8486577 7.3507586 -16.10992 9.605127 9.92042 -7.0486474 7.0477057 7.614254 -3.0305486 -5.4335475 3.4416459 9.787134 -3.184995 3.9048529 3.1639547 10.648461 3.708448 -0.4469291 -0.36104888 2.958117 7.011284 7.927977 -9.519738 -3.8413734 9.435559 -8.70081 0.41625386 0.9272453 -1.516001 -9.777499 2.3968532 -1.6750147 0.7156082 4.2502565 9.366656 12.3982725 -3.8481524 -13.217308 3.3446658 -2.2311625 -5.8530645 3.5706825 -0.49786854 7.944536 8.685002 -6.038268 4.1009398 -0.29152125 7.6332335 -0.21768245 1.3325174 -1.6894625 0.708326 10.103272 5.8404984 -5.314781 -3.5600057 0.24756524 1.8697202 -8.298256 0.61502415 7.068276 3.107073 -3.1775575 -3.9668322 5.518756 6.7350397 4.938263 8.583979 -1.000204 -1.9483312 1.5975213 6.0869985 5.7352543 4.21472 5.861127 2.6648653 0.26429102 1.012578 2.0016444 3.2466238 4.56188 -3.928258 0.91843677 -5.6735473 1.7368433 -1.4338871 0.5386979 0.64615774 2.889916 -10.511058 2.1208096 -0.3714571 -0.7826396 -5.683755 4.240176 -5.126593 -0.9192921 3.344839 -3.426431 5.152996 -12.623088 0.48193887 -9.254323 0.6067238 -4.1118617 5.791121 4.0389857 -0.8505149 0.83536685 -1.843044 2.3014636 -0.49437523 9.903518 -0.4452691 -7.698004 -6.3292427 -2.0385106 -3.4380882 -1.0656923 -2.4503324 3.2000964 1.892875 -1.018111 -2.0389416 -5.3146744 2.9447188 9.803531 1.8440678 -2.1094823 3.6545575 4.7788014 -2.1335626 9.688957 -4.7758565 -9.76195 -3.817098 1.6254263 -4.0833883 -2.7569478 -3.2226272 1.3401462 0.73345315 5.5372877 -5.642694 7.7010846 -2.5388691 -5.0554376 -1.0264286 0.97605896 0.6148934 4.1332173 10.0918455 -0.9777724 -1.7219402 2.8467495 -4.515207 -6.711906 2.5841136 -0.6586499 1.5874008 5.4162493 0.9718949 -5.11174 -3.2508924 8.2076235 4.635557 4.12025 -0.42763972 9.528105 -2.3234577 1.9851283 -7.124157 3.689205 -0.8791544 3.4418623 3.6553683	Prostaglandin H2 is an oxylipin, an olefinic compound, a secondary alcohol and a prostaglandins H. It has a role as a mouse metabolite. It is a conjugate acid of a prostaglandin H2(1-).
442456	-2.8344715 11.065139 0.75873554 -2.0649068 0.8241286 -22.868423 -3.7455106 0.043702304 8.254128 3.9196815 5.488633 -10.10194 -7.8594613 17.898558 9.01289 -1.3783171 8.922982 -5.5665607 -28.973248 13.965329 -7.5848365 -16.186342 -8.527545 -8.618447 -7.9090934 2.4837108 0.28516018 13.195626 -0.10485659 -5.971586 2.870731 -1.3637953 6.577605 11.025446 14.8217745 2.0274591 -2.744821 9.463623 0.12079031 -3.5638278 -10.751511 6.250815 -1.0106378 -5.272453 0.39465028 -6.0479574 6.307313 -0.38799688 1.3200215 20.183527 10.93494 -3.2146802 11.077529 2.2712111 10.652946 3.1918106 -8.6735525 3.4185698 -6.494129 -1.6177212 0.78548825 -6.0099225 -4.52757 6.734308 -4.453321 -2.4634764 3.8586004 5.791342 -1.6905856 -3.4759176 2.038548 3.845007 -7.089768 5.2897124 0.2676944 -8.652396 -19.93725 18.271473 5.9683175 8.288937 -5.358123 -9.529083 -2.8797047 1.3277266 4.165042 -3.5811005 5.170837 -3.544176 14.229806 -7.1793637 -2.63431 -6.359097 -1.4874983 2.1977296 0.38518053 -2.1032524 7.49563 3.494947 -2.5944414 -3.386469 6.4843035 -9.078744 -16.712208 -1.7336558 13.394795 7.201478 -1.3535522 -5.1872888 2.4468539 4.096484 -8.924037 1.8645856 0.75288075 -3.523404 18.768997 -11.517902 -1.2802031 2.2798662 10.461837 10.380728 10.933541 2.5926027 -12.740933 -4.5283036 12.745668 -23.266483 18.00703 9.734985 -14.181564 8.369337 1.8951256 3.447472 -16.158606 12.3669615 26.113949 9.626837 3.5510364 -4.988032 11.727539 18.064503 -9.296967 -0.90969133 1.669803 6.456787 24.494009 -9.842292 -8.3082695 12.094221 -15.656214 4.0559793 15.170122 -0.3723412 -19.416456 5.2226515 -3.2150187 5.531451 19.007654 6.5470934 13.71333 -12.021343 -16.229279 2.4706306 -7.573413 -2.9848983 10.631898 -4.0574164 31.272518 10.640466 -11.100978 -5.8258243 5.493125 10.07875 10.888167 -3.9154053 -0.903481 -1.7030736 10.648533 9.407419 -5.3508224 3.4839048 -5.2094293 1.2862726 -16.08164 -3.8349319 3.6882224 -5.4638767 -2.7208378 -4.3366985 1.7044225 -0.6051204 7.684848 1.9714432 3.3374627 5.366285 -4.9152036 3.6645296 5.6027036 -1.6864711 0.67637354 1.3531454 3.8750353 -8.82032 6.7080283 13.860169 5.6008005 0.6964844 -5.482227 -1.022954 4.2982287 7.844241 0.17140946 2.876769 -5.7290487 -5.25763 -0.49980655 8.133967 -1.0567299 3.9241517 2.1406748 -8.179877 2.4217598 -11.126453 -5.03523 5.2873244 -7.7866125 -10.04408 -1.7165036 -0.8084515 5.9002476 -0.70721483 4.6576567 9.782647 6.5585566 -1.0290349 -6.168678 -0.27586332 5.9144616 -0.044454023 -10.211407 -8.13124 -3.48248 -8.213471 -6.6120515 -1.2190741 7.0068884 0.037899658 4.306281 -5.6290145 -3.660116 -2.6752117 3.831226 9.34761 -1.880857 5.4423265 1.8660853 7.3135214 3.4639368 -16.517254 -4.7775106 -0.91876715 -9.032939 -8.125954 -3.2464097 2.5111349 -6.3472724 -2.8883095 4.343055 3.5813978 7.3349347 3.3369615 3.9116976 -3.5976756 0.93752104 8.958352 20.418537 7.92293 3.3022115 -0.50364953 6.772717 4.1071863 -10.212199 -10.434541 -4.8903794 7.9113026 12.114823 -11.601395 -2.91804 -5.257977 17.735775 3.8749485 1.5645754 -3.501219 21.76717 -2.7839649 4.9647527 -15.799425 1.0233431 -6.1048985 6.9072137 8.840481	(2S)-poncirin is a flavanone glycoside that is 4'-methoxy-5,7-dihydroxyflavanone attached to a neohesperidose (alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose) residue via a glycosidic linkage. It has been isolated from the fruits of Poncirus trifoliata and exhibits inhibitory activity against liopolysaccharide (LPS)-induced prostaglandin E2 and interleukin-6 (IL-6) production. It has a role as a plant metabolite. It is a monomethoxyflavanone, a flavanone glycoside, a disaccharide derivative, a neohesperidoside and a member of 4'-methoxyflavanones. It derives from a 4'-methoxy-5,7-dihydroxyflavanone.
44473182	-1.301906 5.34936 -3.3163438 -5.903869 -0.5503576 -7.010058 -8.438817 2.4155757 0.28188556 -0.03665948 9.525274 -10.848544 0.3435256 11.609595 3.0994234 -4.1286025 3.736442 0.20414084 -14.910582 7.1829023 -5.8779216 -1.6691409 1.1532847 -9.316723 -4.0681276 -3.7980008 -0.5245785 12.923058 -6.651945 -6.4768534 1.3282216 -2.7996504 0.11572621 9.685141 3.100542 7.3298736 1.1306629 8.528199 -0.5552925 -0.98589504 -2.8691704 3.2380521 -1.4154196 -7.284017 -4.9025035 -4.30375 7.8410406 -5.9687743 1.3636285 6.845287 9.387703 -0.7152474 5.328957 6.126112 -0.095498376 -0.49437314 -2.2643788 -5.3088527 -6.3342905 -5.144812 -0.92033935 -4.8050246 -1.2501868 8.416989 -3.4084163 0.7016084 2.5052264 0.63279676 3.0559251 4.8886275 0.9411508 1.4758594 -5.361048 1.0779759 -5.3065863 -0.41627508 -10.300533 10.694042 10.472217 13.500665 0.014042735 -3.7512784 -0.81997496 4.7474213 -0.3753035 -3.101659 -3.1515982 1.8745277 15.490112 -3.6688812 -6.6832285 -3.3192413 1.4445549 2.6411948 -0.67713976 4.1596026 7.153574 -2.1499228 -1.9694083 3.3498256 -0.64057434 -4.182934 -7.3619957 -1.708648 -1.3777401 1.9241096 1.4722487 -8.665087 -1.1895597 8.410669 -5.819796 -2.7167408 -8.488496 -1.8989261 5.283825 0.23052217 2.6321375 5.49241 1.0390847 7.985147 7.3387165 -2.4797816 -6.479192 -3.1561582 7.794226 -12.200499 16.123241 4.6039495 0.3394554 5.6714177 10.805552 -3.94425 -11.07645 10.1673975 8.715848 4.1550384 0.76069397 -1.18086 8.469149 9.653564 -6.2132134 -1.4069749 -6.193665 0.20183524 12.733058 -12.778291 -4.6905417 8.229424 -5.7693405 1.2633209 6.6688523 -2.7132678 -9.73617 1.8662384 -1.367651 1.008882 5.3034816 3.9093285 8.138821 -7.4606786 -7.764237 -1.4563773 -8.799901 -2.56213 6.84129 -8.040699 13.670551 9.56868 -9.506444 0.54778075 6.271903 3.7878888 8.210722 0.5016538 1.4537305 -2.8923624 8.941881 5.8109307 -5.262765 -4.6990147 5.722054 2.9867702 -4.332412 -2.2355056 5.610133 0.6927223 -8.968622 8.035564 0.5891228 3.6738138 8.321649 4.2198954 1.674279 -2.0201046 -1.4703043 -6.371885 1.5177965 -1.6656673 0.6409293 0.15760094 -2.718371 -5.3258114 2.624475 6.964304 -0.017189596 3.41249 0.644807 -0.14093083 6.3476624 7.379591 -5.616895 2.0792596 2.0306628 2.213484 4.5854287 4.2691846 -2.7981308 4.608127 0.1733355 -0.108566 1.5259016 -6.062953 -11.244713 -0.6952726 -12.348184 -1.7030408 5.810197 -1.3670248 2.4559095 -2.0449972 5.0653396 14.552299 -2.781666 -5.880051 1.768639 3.768594 3.5742233 1.304558 -3.6190186 1.2391441 2.2333436 -2.137688 -1.2423198 -0.9256127 -0.70220363 -2.1070683 8.638282 0.88604724 -5.863062 1.1403705 1.4053713 4.434686 9.062265 -3.8417497 -7.9164486 -0.46749508 2.365005 -5.989511 2.4050124 -6.215301 1.5026692 -4.0584574 -3.6842892 1.8455014 -0.25653732 -0.97292507 -2.6010902 2.2222695 0.99862957 2.7379801 4.24443 -6.3491197 4.8354053 9.7962675 13.907706 -4.453772 1.5450846 0.03474348 1.6024384 -2.524243 -10.061243 -5.0653243 -9.360858 7.618221 8.711966 -2.2871475 6.869298 -2.674782 4.6760173 -2.26328 8.321471 1.0922564 10.518979 -8.739861 3.563275 -8.757041 -2.1671042 3.87046 2.089748 7.180295	1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate is a benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and 1-[(methoxycarbonyl)oxy]ethoxy groups at positions 1, 4 and 5, respectively. It is an aromatic ether, a benzoylpyrazole, a carbonate ester, a member of toluenes, an aromatic ketone and a sulfone.
446576	0.69498557 2.2855546 -0.70635086 -0.16830005 -3.02262 -2.009455 -1.1758474 -0.28860885 3.0377464 3.1078758 3.2930555 -1.9552463 -1.7066691 3.213066 1.821114 -1.7707753 4.4538994 -1.5187778 -7.1549463 2.7917879 -0.5979139 -5.5228114 -5.198449 1.3264813 -4.2304974 0.76456434 -1.7297535 3.0767264 1.179747 -3.7715518 1.5888809 -0.92521375 2.059938 4.176578 5.3439183 -0.7142044 -0.13341121 3.5038006 -0.34463242 -2.123196 -3.7063086 1.9089546 3.304622 -1.5530726 -0.9266633 -0.6865419 0.9328346 -0.71889186 -2.2548277 1.769226 2.4805121 -2.868209 3.3494022 0.33657396 2.2867036 5.493421 -2.6174393 3.212461 -0.9831794 -0.72761226 4.169105 -3.9041886 -0.56103593 6.5542183 -1.8461528 -1.4611049 2.4775188 2.438312 -0.5433776 -1.7205881 -2.7277513 -0.09755334 -3.7837784 0.73591095 1.9943221 -0.19125944 -1.1426437 4.350185 1.0264442 1.9703405 -1.3745503 -0.7346097 0.08722476 3.659258 -0.16801573 -3.469374 2.597687 -1.4132221 4.427944 -1.4517705 1.1938441 -1.1831601 -1.3949134 -1.0579375 -2.135638 1.3354249 2.0224242 0.7526095 -1.3850453 -0.6785735 2.8022947 -2.8801432 -3.648803 0.13537404 5.0664563 2.7740548 0.28368953 -0.66735214 -1.139379 2.6939335 -2.2775786 3.3084955 2.881359 -1.5827578 5.2607684 -1.3611002 -2.3790944 -1.1617792 3.1938107 3.4904814 0.4543229 1.4524684 -3.4229267 0.11036471 2.2397482 -5.2815065 3.2490385 2.517053 -2.8823493 3.5372784 -1.9389652 1.1074443 -4.088781 2.0903466 6.460233 1.3203721 2.7345827 0.0497054 4.3829994 2.8741567 -0.21844809 1.0766124 1.2417738 0.78053606 1.8368136 -2.8696852 -4.192572 3.6227183 -2.8148756 -1.5330361 -0.3459304 -0.98588324 -2.9354699 1.7568635 0.18872829 1.3041208 3.8317463 2.5769868 2.343633 -1.7524991 -1.6160194 -0.5836621 -2.2026036 -0.18947849 -1.3551772 -0.3435031 9.088105 2.5011678 -3.833559 -1.5686905 1.418657 2.9378402 1.7768017 -1.310333 -1.7040462 -0.30857283 1.9021575 1.7607129 -0.55885965 1.6706669 -4.5648375 0.052234177 -5.070669 -0.66876566 1.3937234 1.7026142 -2.4909883 0.66502583 1.7507093 -0.43386424 3.7733288 1.7485754 -0.6859479 -0.35330203 2.7947352 1.0335613 3.766663 -0.5332942 2.0750704 1.1409941 0.5639168 1.5248878 1.0796025 5.0745792 2.2929404 -0.47953016 1.9710612 -1.3087051 1.314269 2.316672 0.74373734 0.16984643 -1.6476146 -3.7270598 1.5771724 1.4825195 0.4184243 2.0794065 0.55659926 1.3484312 1.7782651 -4.726121 -0.5283809 0.7185479 -0.9319643 -3.3422134 -1.7074974 -0.30933744 1.7277579 1.7425468 0.98693055 1.3792367 1.859858 1.5379713 0.07543155 0.19987014 0.14526375 1.9644172 -4.1595693 -3.891751 -0.6595165 -1.9348731 -4.172346 2.2677941 -0.59197813 -1.6775142 0.15156421 -0.00052074343 -3.4871113 -3.4464514 1.6696227 0.86863875 0.38907397 4.0397153 0.9582694 2.999873 0.7667637 -2.249491 -0.55285585 0.27652857 -3.8813257 0.026028484 -0.94320387 1.1049073 -0.5260349 -3.7131813 1.2839112 -0.5868377 3.0958483 -0.4862052 0.7206726 -0.9084416 -1.0981091 2.1826396 5.604407 0.6533911 0.6131965 2.7877052 -1.4724581 -0.0514715 -2.9704957 -1.7090647 -0.4039182 3.3614216 1.8758285 -3.2016084 -6.311601 -0.09018703 3.8146384 3.2534413 2.5407894 -2.8837278 7.687621 -0.29040226 -0.4016674 -5.8469906 0.79656327 -0.7456465 3.2153673 2.0726185	Autoinducer-2 is an organic anion that is a borate diester derived from a furanose and acts a universal signal molecule mediating intra- and interspecies communication among bacteria. It has a role as an autoinducer and a bacterial metabolite.
52921619	0.22992764 20.51417 2.777308 -39.514576 -10.376992 -40.239815 -5.219598 20.350601 -3.7171364 24.934933 28.78151 -26.50772 10.408681 2.8932722 8.585329 -30.857489 10.056969 -6.777366 -59.262024 1.0689051 -21.1632 -37.00114 -27.563244 -40.142887 -24.573044 3.2632012 19.989477 54.38832 -19.570038 -34.48237 -0.9346271 -13.98687 6.768939 25.81779 46.303116 20.708439 -5.642858 30.938522 1.9453022 16.21557 0.99242127 -7.869874 -7.1296887 -22.360176 -41.53788 6.78806 1.6163632 15.265249 -10.147952 38.5206 41.511402 -9.393436 34.522087 32.437687 40.686806 -13.95424 -1.5540745 3.2528603 -11.07534 -23.159735 17.752575 -28.54346 16.613945 39.18164 -24.93855 19.630127 23.060698 -2.6381829 25.587246 -6.813979 13.166502 25.668388 -56.161835 9.559006 -19.181908 -2.5660198 -44.786316 12.33214 12.276533 3.7625787 -40.927673 -15.225684 -20.057241 21.717094 17.975407 -10.540379 13.7623 9.259968 36.023563 -6.177062 -7.9187145 13.259885 21.309553 17.29213 -9.601099 -1.17305 28.474615 1.0103409 5.700711 -1.8793969 24.584126 4.507083 -37.237152 -18.554195 -10.033123 6.1636057 -9.613402 -9.435639 15.305227 32.02704 -30.165945 1.2199222 -38.38729 1.2290132 11.207318 -18.536245 -11.64029 20.482359 27.867792 45.84701 41.50534 4.3603983 1.5732348 6.0928707 19.610542 -72.31589 59.05761 50.17171 -13.834291 37.161606 35.051975 -0.6711854 -48.47501 45.020863 49.729904 -6.6189275 -0.18569484 3.7892184 83.53397 33.835293 -25.442348 -7.3545384 1.1469319 33.90175 50.33167 -84.91028 -11.658564 37.00133 -57.458126 4.373047 -3.3606963 4.0475025 -56.71104 23.320816 11.374721 -2.4667234 41.970074 47.538475 71.637024 -25.461512 -69.867874 11.576967 -24.363682 -36.158573 18.605589 -18.388083 44.016144 40.885376 -43.506786 10.018407 16.276405 48.739166 6.544427 10.056429 -20.063063 -20.015678 64.217926 51.88203 -32.017704 -42.700058 2.3279765 3.033193 -33.52015 6.4973845 30.32541 9.708117 -15.230278 0.24323383 12.103847 17.678106 20.289139 53.040737 16.310705 -12.14302 -3.6273792 8.805858 26.044909 8.857571 9.599481 13.226679 -17.091024 -7.4814076 22.879753 38.949932 0.012441035 -10.3362255 15.70138 -0.88298494 15.603057 18.024712 -14.683911 1.7635189 -5.2042174 -29.801264 6.302865 7.4312563 -7.8243446 -3.0350804 35.973415 -5.6552367 -2.115797 30.673214 -29.624973 24.820967 -51.946175 8.314146 -22.404585 14.50236 -12.01716 23.516457 2.1493053 14.227493 -26.289488 -22.128761 15.967257 8.748308 30.852625 -17.782284 -26.495043 -21.274305 4.1457243 15.393443 1.5842707 -20.694525 8.940949 5.383775 -1.367084 -6.1878433 -19.779331 25.553196 24.630423 5.1500406 -1.3151468 14.380874 3.725209 0.49886164 25.863451 -34.57099 -7.065615 -4.6208224 -4.0263124 -40.760227 -10.719856 -3.6932962 11.548481 16.209967 18.378988 22.881498 34.106106 -18.363785 -14.951645 -6.131499 21.72263 14.417319 27.802189 28.519873 -3.343845 -4.9310036 13.615004 6.2638097 -32.846355 23.311125 -19.036165 0.5200027 38.701393 -10.62485 -7.2768884 -7.373258 41.45814 17.285671 47.94129 1.9635916 37.95951 -5.8942637 0.5204348 -43.10654 -0.76278365 10.851885 23.28207 14.903124	Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine(2-) is the organophosphate oxoanion that at pH 7.3 is the major microspecies formed from undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine.
25245604	-1.0891937 4.3069015 0.5522169 -6.690118 -0.29333186 -11.691205 -4.928689 3.3643296 -3.1825957 2.703593 11.7746935 -9.036704 4.713175 7.561288 6.0085993 -0.8681733 3.2828648 1.2743117 -12.097147 5.868431 -6.265382 -7.023044 0.32532752 -9.634405 0.522125 -0.49691403 3.0362115 10.820547 -4.300984 -4.092824 -1.7145422 -4.3270936 2.6688187 3.3911932 2.8053598 4.131298 2.4810174 3.608156 1.6881572 2.0990486 -3.327843 0.3601166 0.38539362 -6.6716566 -0.90793824 -1.5006087 6.9710855 -2.802547 -0.51818 7.4337277 8.675971 1.8883424 1.0993682 4.09482 -0.26563168 0.5973172 -5.8708596 -2.1329958 -2.0726385 -0.69203466 -3.8483038 -1.713049 -1.1553502 2.2672422 -1.9398115 1.3068357 2.1308424 0.29736024 0.89684373 1.917589 4.862751 1.3514377 -3.6464665 1.4087406 -5.2468905 -4.997805 -8.406266 8.156205 6.714736 8.483899 -0.15294784 -5.4533257 -1.2569449 -0.663251 1.4740139 -2.7943506 -2.2496512 -0.31559956 8.535946 -2.675618 -0.6107029 -5.9970536 0.13229868 1.6358513 0.40249246 0.74146783 2.8737547 -1.119743 -9.103698 0.15228441 3.5775404 -5.1757374 -8.362522 -3.633606 2.7383006 0.92885524 -1.0061624 -5.2962613 2.3640172 -0.75236684 -3.8402784 -4.525488 -5.1339273 -1.2373962 7.964005 -3.3161898 2.305796 0.38491184 2.6603992 6.7151685 5.2802076 -1.5627855 -5.293996 -3.232446 8.054718 -8.530504 6.1545935 9.367833 -3.339331 1.4142474 3.7677503 0.19435939 -10.122276 -0.12666816 9.318747 5.832538 -2.305026 -5.6684074 7.676706 5.6055856 -2.5161602 -0.28891692 -0.5042256 5.1725926 12.066941 -11.468676 -1.5431615 2.2573144 -5.1025248 1.4928533 7.5276513 -2.9812343 -13.832837 2.1138353 -1.964174 3.3022418 6.166302 2.2711673 1.701535 -6.9305663 -5.2707267 1.5432019 0.32092863 -5.8180127 8.139936 -4.707273 12.899925 5.7592106 -3.9657161 -3.3704836 -0.9017326 4.761981 5.564208 -0.19473504 1.2927461 -2.1405208 7.3993697 1.2663897 -6.057134 -0.61948436 7.445608 -3.5663965 -11.658921 -2.3771484 4.034457 -1.8906218 -7.7884455 2.4867306 -1.1443207 2.7398279 8.1563015 3.2050643 2.7585697 -0.8991295 -6.7652607 1.5713706 7.220242 -1.1674448 -0.3973273 -2.1448517 -1.2045884 -7.7700777 3.5714967 4.048689 -0.9505739 -2.2133718 0.97634536 -2.6195757 7.249567 2.367419 -2.2230027 4.8808246 1.3459077 -1.5980264 4.244432 0.43355262 -4.355704 1.1370523 1.5963295 -3.3694534 2.3554962 -4.13146 -8.371044 0.82309294 -8.989233 0.3202676 4.2655835 -0.24543299 -1.2204869 -2.7353466 4.908744 10.597984 0.49279103 -3.7170577 -3.0041225 -1.1224953 -0.69487834 -0.579232 -2.2689252 -2.6303809 1.6333901 -3.7787516 -3.1058576 -1.2524285 3.2425654 -2.1518016 -0.45861185 0.16168928 -3.6551993 3.3971932 3.4065197 8.199427 0.5920187 2.3434322 -4.470974 -0.91830146 4.023958 -7.009906 0.97678566 -4.8292475 1.1589433 -6.971657 -5.005116 1.5036119 -6.6604643 1.6770275 2.1269796 1.9182866 2.9271088 2.3364408 2.097371 -2.5568295 1.0646756 11.409647 8.26934 -1.4300476 4.5772743 5.2787094 1.3438231 -0.33610088 -9.243439 -5.011834 -5.7037587 5.7696266 6.815539 -3.7260604 4.5833554 -1.4379001 6.2272553 1.9139633 3.882875 1.4082438 5.9163966 -2.7592423 1.3096471 -5.78656 2.6587808 -2.7458823 4.485945 3.84195	(R)-rosmarinate is a stereoisomer of rosmarinate having (R)-configuration. It has a role as a plant metabolite. It is a conjugate base of a (R)-rosmarinic acid.
443971	-0.019026816 3.371156 -1.0016811 -3.5022035 0.8161117 -6.227782 -3.145405 3.643854 -3.0101907 2.6086361 3.6973026 -3.6991274 0.93667275 -0.18208122 0.9729873 -3.2067096 0.8138846 0.24865654 -5.776185 2.7180753 -4.488605 -3.4959822 -1.6680773 -5.337135 0.36468458 1.0031368 1.2738113 3.6150575 -1.5709196 -5.126033 -1.6179088 -2.9412766 2.0702672 3.7561424 0.65130717 3.6964312 1.6210873 3.3140757 0.67639333 4.0048294 -3.0659056 0.89657193 0.82545555 -1.0381733 -3.1625204 -0.15468648 3.4817383 -1.7220523 -2.2864711 2.074186 5.443729 0.9087639 2.6676054 3.0851324 0.8053304 -0.9899559 0.1782807 -3.4478636 -2.695397 -0.8915959 1.2601657 -0.5139211 1.1327941 -0.2973147 -1.9726981 1.879172 1.2970049 0.26085168 -0.55633837 1.4604875 1.7813822 1.8301425 -3.7458737 0.5074515 -2.919792 -0.75240475 -3.226761 0.5750271 2.8321426 3.93577 -0.51419336 -5.225584 -1.2257234 0.9201581 0.13734391 -2.189599 -0.8462777 1.7274392 2.131147 0.11977972 -1.287118 -2.1100924 -1.097326 2.3724234 -0.23722383 0.46040654 1.8884916 -2.2279966 -3.850653 -0.8202048 -0.017083898 -1.1203883 -3.4546971 -2.125853 0.79746825 -0.5418352 -0.28310752 -2.9261541 1.252843 1.871716 -3.4566362 -2.1336553 -2.9837778 -0.61887217 4.465364 -1.4206309 3.6983945 0.52132654 -0.12981096 3.4989276 2.5771906 -3.095431 -2.9121122 -1.2437993 2.908132 -2.9585736 4.12482 4.494248 -0.116899714 1.9752845 4.294329 0.9630371 -3.9558454 2.1543295 3.181718 0.74144274 -1.2663071 -2.7220027 4.060919 1.8500843 0.0324654 -1.6944612 0.8525076 3.277523 6.105422 -4.160763 -0.66298544 3.0319543 -3.5224633 0.8037251 5.1847277 -2.3431168 -5.3445625 -0.054680362 -1.1578566 -0.040489547 4.3971524 0.22834697 1.3650558 -3.4503922 -3.0723817 -0.9891851 -1.9526544 -2.724675 3.6220949 -4.6357017 6.6393805 2.9786413 -3.6829543 -1.3220866 -0.68024707 -1.2148015 3.8066611 0.4990082 2.6353173 -1.6297672 3.8363118 1.7191854 -2.23198 -2.450555 5.632221 -0.9771367 -3.138599 -0.14217313 2.3354793 1.1855863 -4.0640583 1.1230776 0.8372354 1.5739496 5.87478 0.4512254 -0.15178064 -0.4251284 -5.432309 -0.027473971 3.227482 0.9885256 0.04708141 -2.1022086 -3.0133486 -5.582803 1.2442483 3.6288254 -0.4175509 0.18625346 2.473115 0.32745755 4.902389 2.8630085 -1.4324647 3.9395056 1.0606866 0.38248897 3.8279772 0.87685734 -3.4302027 0.7374917 0.08321389 -0.92346317 1.7313843 -3.4875329 -5.2102747 0.6446378 -4.6247525 0.2401529 3.0822098 -0.62153405 -1.1223037 -1.2435733 0.28990453 4.862645 -2.3134308 -1.2732518 -0.057985514 1.2408419 0.7158381 -0.73271275 1.3789132 0.0013950318 2.9224255 -1.5444385 -2.5024257 0.5356325 -0.216465 -3.2308943 2.205034 0.95314324 -2.7724736 2.1039238 4.3212543 3.7282872 1.5538238 1.3206562 -3.3050058 0.8036076 3.236679 -2.5575998 1.0797651 -4.067906 1.0118896 -3.0080342 -1.4042366 1.6131371 -2.3945205 -0.29501766 -0.48179886 2.2870882 2.120677 1.2316117 -0.12052113 1.2117962 3.7893589 5.4058056 5.7866297 -3.3499713 2.4169436 1.9699957 -1.4255546 0.7286673 -3.6229866 -3.4376898 -1.2742906 2.3282201 3.067799 -2.1445062 2.4866376 -0.27470338 1.8249153 -2.277774 5.81838 -0.24788603 4.2779994 -2.1259391 -0.17933574 -4.491968 1.047985 0.9076035 3.060881 2.3805635	Sodium p-aminohippurate is an organic sodium salt that is the monosodium salt of p-aminohippuric acid. It has a role as a diagnostic agent. It contains a p-aminohippurate.
5281667	-3.1389823 5.574441 -6.043164 -7.9586987 -0.66051716 -16.884117 -10.23199 6.595896 -1.2216716 5.5047965 13.218853 -15.541941 4.3349333 25.089056 15.702712 -0.5120784 14.230812 0.113799065 -25.703814 8.781422 -7.783719 -15.604012 -0.34751844 -16.840302 3.9869158 -1.8063511 1.9950032 21.551521 -6.05407 -4.3542204 -1.81481 -2.7035809 8.896145 8.225858 4.111543 7.11555 3.1353106 5.593446 -0.12454407 -4.7657137 -2.865037 2.057353 3.3256578 -15.152692 2.8199608 -5.43907 16.112823 -7.986374 4.30147 18.724298 14.370074 -1.7961038 8.117392 10.114712 -1.6578904 5.885518 -15.485962 -8.707834 -5.874816 -2.7354536 -5.052212 -6.083842 -4.555853 5.7434235 -3.8314793 -2.5723772 3.01645 5.9635572 -2.6370125 9.16467 8.942798 0.726009 -4.847585 0.90184075 -4.7486205 -12.128056 -16.354172 21.680908 20.05957 13.731304 0.6874323 -8.841176 -0.42056283 1.3156433 2.6280844 -4.9614105 0.2886872 -7.538414 21.91242 -8.603945 -1.7667835 -11.973128 0.046265036 1.680376 1.5570633 2.776246 4.269781 1.8343674 -12.969723 -1.462867 2.4235332 -17.58053 -19.755342 -4.712132 14.103905 4.1961923 -3.4374506 -8.569902 4.475267 -4.138505 -9.962525 -3.6133552 -5.9577055 -1.4770973 15.24105 -13.772143 3.5587983 -2.322597 7.872666 18.158882 9.447122 1.5962491 -8.867046 -6.9345756 18.084845 -17.470772 12.79568 12.935334 -9.618397 6.430589 8.218939 3.2818499 -21.236263 0.83501697 24.919441 13.378093 -3.9557035 -5.93683 13.421067 19.82196 -9.715077 -4.8567386 -5.862137 12.337872 21.765152 -19.517015 -3.4562507 1.0939772 -16.925493 3.222857 14.712694 -7.683077 -31.61948 7.7842045 -5.2218285 3.913844 15.630809 4.6448007 0.38883013 -18.00616 -10.425123 2.0232563 -3.5553017 -9.1862545 13.568088 -6.9251285 23.442476 10.531517 -7.6086473 -10.869845 -1.4011462 7.2615194 14.791137 -1.9954844 2.06814 -4.5957417 10.029435 6.3062983 -8.934685 7.8959785 11.310134 -3.5152838 -21.57079 -7.5210686 9.359164 -5.669245 -14.162665 5.846512 -0.8757558 6.0231824 11.362999 1.6878557 2.8925726 0.9337125 -14.746675 -0.6664318 10.402638 -5.649503 -2.541247 -1.152616 4.2313275 -19.600622 6.2775254 7.7773767 -3.2845743 -1.9934707 -0.26851055 -6.482448 11.22623 5.1066265 -4.0550365 13.982905 0.6136858 -3.501407 8.463442 3.0996897 -2.4603672 6.009527 -1.3789687 -9.775377 3.5358138 -14.092706 -12.805349 -1.0044124 -15.681182 -4.1014395 11.300874 -4.858396 2.2291737 -10.066572 10.660613 18.137583 6.602886 -5.7501054 -6.9780545 1.1900439 -4.5173306 1.7021532 -1.0721478 -9.503042 0.5359052 -10.481869 -10.757232 0.37986174 2.6396441 -4.1593304 6.2025056 0.40033787 -5.7502537 2.960796 3.8655975 14.916167 3.4509137 3.5543115 -7.0643935 -2.557864 8.012334 -16.274567 2.7452188 -10.664767 -2.2271621 -11.868372 -13.485116 6.3082137 -19.115295 0.26814523 1.2662803 3.3366146 3.1467705 10.483917 6.543632 -6.7307987 -1.1133591 25.470865 17.414347 -6.807266 8.191039 11.437242 5.2703586 -2.7961144 -22.879333 -11.186225 -10.880091 11.327839 12.162736 -14.224487 4.591351 -0.35539714 17.984493 6.652716 2.2580328 1.1221336 16.952274 -2.0408015 1.9940078 -12.873353 9.734764 -7.1716924 5.465085 8.073081	Kuwanone G is a tetrahydroxyflavone isolated from the root barks of Morus alba and has been shown to exhibit anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a tetrahydroxyflavone and a member of resorcinols.
145864716	-1.307027 25.377604 10.391254 -13.564025 1.6362762 -49.63677 -3.131732 8.510006 12.260846 13.639211 12.6775055 -23.84008 -16.658768 9.310505 7.9572115 -12.084089 7.5024796 -5.487127 -66.583725 23.842455 -24.974134 -38.192795 -21.790165 -32.469482 -22.912384 18.840092 7.0880065 27.50348 -9.496156 -22.286674 6.690522 -15.615663 2.1211798 30.98556 45.650528 12.893386 -20.374023 43.967674 -4.642497 10.35807 -24.669912 -6.9565287 -2.8819811 -1.519778 -24.810085 -1.0222394 -5.4388185 20.823442 -7.0340195 52.877945 27.630833 1.8164012 31.222841 15.418011 34.197605 -8.75861 -4.0931225 20.223742 -7.6759114 -12.232636 7.5678487 -33.462666 5.492601 36.15538 -4.481298 -1.5996892 11.470701 6.3227196 4.453172 -18.296032 0.4183334 6.2180133 -26.717463 15.962434 -3.0140202 -11.614099 -35.688896 35.37021 4.019276 12.607934 -28.170048 -18.827951 -6.7018437 21.39162 14.746141 -7.745619 22.230488 11.965442 39.999725 -16.691328 3.4950385 7.252124 6.208987 4.819584 -2.2904062 -4.716256 20.33918 3.795735 5.4279017 6.2437496 25.69343 5.709444 -37.52115 -3.5370255 7.2295275 14.922524 -1.5249138 6.303526 7.976469 27.054024 -26.05544 16.934002 -7.299446 -8.807493 33.62163 -19.082306 -14.3752365 17.926338 31.180912 34.95712 38.58546 13.921311 -38.16351 -9.974933 25.65931 -64.021324 45.99841 35.776814 -21.501123 28.73719 21.165934 -3.8564982 -32.686577 40.524487 56.456253 1.2910502 19.427113 -2.8781495 54.114765 26.312302 -27.912756 -0.14259537 8.509135 18.693708 64.37865 -41.232914 -25.153282 51.429794 -37.027767 4.735218 21.827484 7.803631 -32.04688 11.836989 -7.5096803 17.065075 47.168377 38.138744 63.000114 -11.876644 -51.389027 4.525917 -30.376493 -12.244439 24.484915 -3.3021767 66.735695 28.295254 -31.00439 10.997778 21.917553 38.42863 15.348313 -7.2124395 -13.114372 1.2447553 54.62415 38.827614 -27.840345 -26.460754 -19.821775 8.867376 -30.306498 5.8525248 18.267027 3.2813327 3.1477988 -12.458847 20.157892 14.011544 19.694475 35.112995 1.8270617 10.305652 2.8281858 16.942003 10.831446 14.484037 12.706345 6.043325 -9.002095 -6.0659657 20.021177 33.786068 17.304798 -13.005044 -2.2515593 -1.8929541 0.20391215 17.145666 -0.1285933 -6.5399947 -5.7705703 -22.5404 -6.2331076 16.54871 -15.722654 -4.780201 22.871927 -18.562433 -9.980416 6.059147 -10.836063 27.486687 -42.572517 -16.710512 -28.259983 9.394915 -3.3777096 24.765518 1.0553523 11.089773 -2.5748014 -4.717416 -0.0027136207 -0.5907134 41.22108 0.99673784 -38.062702 -14.646405 -6.12807 -10.40896 4.5149765 -9.066763 23.864529 9.7250395 7.0693965 -20.223944 -13.806273 10.498751 20.169636 6.9562364 -13.376112 16.927074 13.184559 8.955301 13.08073 -40.788147 -24.60423 -0.3806355 -9.378862 -23.593203 2.8196964 -8.558761 12.850792 -11.398822 17.152401 0.7047572 34.009773 -10.138107 -4.4413834 -6.003459 -0.94363546 7.74221 35.848263 47.3182 -9.327665 -20.051798 26.960617 2.860015 -10.113529 -6.864895 -2.2628758 2.7660878 40.27352 -12.195425 -10.988784 -6.6801147 39.191433 16.948616 26.86722 -12.299366 50.835163 -7.5336714 13.0898695 -43.355453 2.486036 -9.225703 25.553547 17.959724	Alpha-Neu5d5N;1,5-lactam-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0) is a sialotetraosylceramide consisting of a linear pentasaccharide made up from one lactamized sialyl residue, two galactose residues, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage. It is a sialotetraosylceramide and an oligosaccharide sulfate. It contains a delta-lactam ring.
2733506	-0.027694043 2.3088627 -3.3889847 -2.4405305 -0.14630838 -3.9801815 -1.8680989 2.3362303 -3.426461 2.9826052 2.5940676 -6.9128084 0.6413079 -2.0757036 -1.3066332 -2.3707368 -0.52102923 -0.93040097 -6.9704823 1.7930976 -2.7870915 -2.0317783 -2.0426536 -4.683947 -1.5043712 1.7917047 -0.2543588 2.8269885 -3.1779633 -4.3414702 -0.4244698 -0.39232194 1.0387753 3.4766564 2.3772488 1.5836296 -3.3357422 3.1906104 1.360844 3.7683787 -2.1396437 -0.24397549 -1.8347447 -0.33787757 -5.3549027 -0.07258989 -1.1080083 0.24119449 -2.3529453 2.7857888 2.21553 0.6666961 0.30431187 2.2712882 2.672169 -0.5637484 -0.6657505 -1.0234065 -0.7257286 -2.4842916 0.18952039 -3.8021545 3.2048378 5.002592 -2.0018468 2.9347932 2.1667523 1.4352473 -0.75558484 1.229765 2.211619 2.0305307 -4.8412013 0.84109616 -2.0417418 -0.7974999 -1.6667626 1.1722702 0.7173494 3.9764087 -4.3059454 -2.3557832 -2.345068 4.5157504 1.7344794 -2.2799244 0.7495734 1.7413191 4.49774 -0.7713784 -0.6240205 1.3440192 -0.5616845 1.6563257 -0.90200007 0.21207897 0.51473904 -2.4776132 -0.026156545 2.029888 2.9452877 1.9312516 -2.5140498 -1.4810967 -0.8546204 -0.39230567 0.85676587 0.66615885 -0.5038945 2.6687737 -2.3246458 1.1266999 -4.051019 0.022498801 0.94464386 -1.8612412 1.9419377 1.5313731 1.8165684 4.120123 1.1920649 0.467264 -3.0933392 -0.080595344 -0.021479672 -3.2523403 4.2784758 5.8207083 0.39090693 0.82648516 5.754356 -0.9256547 -1.9049591 2.8963277 2.4166102 -2.2928805 -0.54129106 1.3298295 7.550997 -0.3663341 -1.8879427 -0.19396225 1.1833975 2.862626 6.3231306 -6.101677 -3.4843419 5.0139933 -4.200625 0.85772866 1.8135636 -0.43482655 -2.365654 1.1514992 -0.2691824 1.6795082 4.2927966 4.3345556 4.3095694 -0.7635025 -4.3097415 0.17368668 -1.5001725 -2.9976182 1.9895443 -2.7228973 6.0090837 3.2625825 -1.9190358 0.5737528 -0.6179465 2.9943957 0.730574 0.69665486 -0.3053881 -1.6952821 7.3216553 3.4040108 -5.301234 -6.964533 2.3105705 -1.1607791 -4.0596137 -0.73360133 3.8667142 3.3736541 -2.1079245 -1.2288952 3.1817074 2.7695186 5.065112 5.0114236 1.0638261 -1.9218128 -2.4711258 1.8884997 1.263393 1.874385 2.394685 -1.057328 -3.9174516 -2.283913 0.892774 1.9872442 0.53023624 -2.0390663 1.7014952 0.4559632 2.3511088 1.6596184 -0.67586094 1.4260509 1.326965 -2.1929016 2.0896857 1.1269203 -2.7423193 -0.042752273 3.6316128 0.2365044 -0.9566072 0.77963054 -2.1685867 2.2512877 -7.818746 1.8060995 -3.1395261 -1.0517957 -4.455904 3.4894047 -0.5939197 2.0954814 -3.6709776 -1.8150396 0.5943451 2.1525826 2.750942 -0.4747867 -0.543239 -1.274915 0.9616839 -0.7387042 0.38869512 0.37742975 -0.26466775 -1.4656638 1.1248271 -1.3917419 -1.2937264 2.4448202 3.4594338 0.19292995 -0.9435246 2.915325 -0.504644 1.7782875 2.4383461 -4.415352 -0.53221357 -0.51372194 0.22926717 -3.5849974 -0.9091271 -1.2985289 1.9785218 0.436783 1.8371917 1.3790742 3.1942704 -1.5182885 -4.3346353 -0.35812098 2.0344656 2.1350434 1.4208565 0.8388127 -1.0689412 0.111124 1.1781678 -1.056389 -3.2783148 -2.2983122 -0.319285 -1.154489 4.4136686 -1.7132429 1.0965167 0.51609886 1.7340032 0.19830334 4.695687 -1.6583904 2.4021628 -1.1893272 0.2335064 -4.295197 1.8253025 1.003897 2.5483665 2.5042	N(6)-acetimidoyl-L-lysine is an L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by an acetimidoyl group It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a N(6)-acetimidoyl-L-lysinium(2+).
5283154	4.3002357 8.450973 0.91297406 -5.893927 -2.1332955 -5.5688057 -5.9149027 2.9262857 -9.151523 6.7969995 10.259041 -6.5573926 4.564696 2.3428795 1.8707505 -4.174144 5.169706 5.309343 -12.64052 3.0746932 -2.2256598 -3.5091214 0.0037247539 -9.597648 -5.6070027 5.09512 3.9583035 11.324536 -5.70485 -6.5700035 -0.49336252 -4.4288707 -3.2485838 5.324271 12.322354 7.7089806 -0.34396583 7.8093476 -0.60728 5.327241 1.4314717 -6.953695 -0.9547831 -0.7222693 -8.396727 3.5128791 -0.62568516 1.79269 -2.5416884 3.1350594 7.148927 5.724908 6.0353756 5.919883 1.3013645 -4.991196 -1.7676301 1.0076314 1.6705422 -5.110577 0.6740815 -9.100688 -0.41096455 10.876933 2.7095003 0.81637377 2.418826 -0.621366 4.651164 -8.230799 5.18914 -0.9482789 -5.5010977 1.5673717 -1.4909941 2.7187154 -4.1971073 7.654448 3.9017708 2.9656997 -4.3709083 0.5649763 2.55076 10.183269 1.572181 -1.9596933 -2.1494083 -0.52975357 10.392013 -6.748165 2.9004622 3.064487 7.5362473 -2.0608575 -1.2951672 0.9138492 -0.9599458 0.30937263 0.75239116 3.3822305 4.407905 0.73720247 -6.0091333 -2.3732336 -5.9973607 5.82893 -2.114478 2.1332085 3.9930382 6.1494064 -4.9970703 0.6287265 -10.860472 -5.1388364 -1.4573632 0.840887 -6.874605 7.481246 5.657702 9.700582 11.837366 0.80563724 2.5940695 1.5132829 7.554443 -16.26403 8.33145 11.920795 -4.84541 8.172347 9.782061 -5.684815 -4.328161 2.0368438 7.797158 -5.5531073 2.431444 0.5065866 12.305995 3.2400923 -2.8908403 0.8636643 2.7641406 5.286788 8.549091 -14.921762 -4.319814 8.192433 -7.371345 -1.0657661 -1.4943666 -2.6654425 -10.134779 3.530234 -0.9046133 0.29125997 0.30752414 9.002226 13.48827 -2.4478798 -10.677651 6.576915 -0.41987032 -5.2841682 8.374287 0.69086343 3.6347716 9.401485 -3.0017166 5.3070173 -0.11174783 8.873035 -0.8010397 2.8672202 -2.2385106 2.9545953 12.212953 3.6963754 -6.7006083 -6.2045608 1.6616473 1.6887686 -6.9404254 -0.06502426 7.061345 3.6705723 -4.705327 -2.046507 4.017621 6.827553 2.7968314 11.156951 1.006411 -3.2659492 3.5954282 5.677118 6.5433664 3.6062536 6.125313 1.988695 0.17394993 2.061177 1.6384997 -0.2827965 2.71898 -4.691157 1.091993 -5.033985 4.1155257 -2.2261882 -2.0040164 3.090414 6.9333496 -8.572887 4.5242267 -3.854348 -0.24154003 -6.379684 6.5943446 -4.0811048 -3.2439404 8.885174 -5.103228 4.594867 -14.927569 4.360044 -7.6366777 0.11996861 -4.154396 6.0090003 4.0379343 1.8235586 -0.25301585 -4.425625 3.0437539 -1.6999801 7.6714835 -3.3919744 -7.180098 -7.2055945 -3.604855 -1.8092983 1.9072871 -3.4731789 1.1306244 4.804866 -2.7036738 -0.5476971 -4.8061123 9.897633 8.151922 1.3910131 -0.7072407 2.783234 3.0045836 -5.7992034 9.726539 -2.3329294 -8.401613 -5.089271 4.6863017 -5.5192842 -3.973064 -4.0895677 2.141141 3.3535073 7.955943 -3.925561 7.864758 -2.7073772 -4.353976 -2.330801 -0.06572955 2.1121225 -0.5788041 11.677721 -1.3891665 1.7656801 6.586658 -4.813381 -7.755014 6.0046296 -3.1270776 2.0433433 7.4929285 6.119623 0.66365856 -2.8751798 7.651996 7.3568625 5.791859 1.5369923 4.913967 -1.7732515 2.3842227 -1.8292563 2.0109565 1.8674308 2.6110177 2.197862	8(S)-HETE is a HETE having an (8S)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8(S)-HETE(1-). It is an enantiomer of an 8(R)-HETE.
24199350	0.57069695 2.8463342 -3.295801 -1.1788185 -4.050627 -3.2377844 -4.5736694 1.2768949 3.5846841 3.5324836 1.993041 -3.4860854 -0.099774115 8.389609 2.7868662 -0.8970234 6.8715863 -0.36356935 -8.647702 5.1283636 -1.5822607 -9.697549 -6.6734548 -1.3878464 -3.8971748 -0.015752826 -1.9159482 6.8865895 0.40578884 -5.074253 2.8286695 -2.7952046 1.2024391 5.6164055 6.2392297 1.4330287 -0.13538381 3.664565 -2.099228 -0.5190501 -4.2872763 3.8918226 6.9662404 -2.7269738 -0.07565667 -4.737011 2.1400309 -1.4632876 -2.6415303 3.9902992 7.013228 -4.6941123 4.2435584 2.3088295 2.3081396 4.3826103 -2.9233327 1.7815839 -1.0589757 0.20349512 3.9627905 -5.1008816 -3.7869194 8.501009 -2.9641294 -0.41907263 3.6500368 5.9067903 0.967836 -1.3080204 -1.6496462 0.28770748 -4.7523828 -2.0782914 1.1097094 -2.1237555 -4.4200635 8.27329 4.2854924 6.2172165 -2.248264 -0.688704 3.4878647 5.2588067 0.7085316 -3.660902 2.22636 -3.435128 8.106221 -3.4752007 -0.6125394 0.8559473 -1.5948368 0.47353062 -4.477043 2.1564682 1.8118838 1.960693 -3.6440032 -1.9347177 1.6271358 -6.793523 -6.107042 -0.36866477 6.815989 2.1921523 0.12768988 -5.6026807 -2.213723 2.8207984 -2.3682945 1.9355935 -0.11526982 -1.950666 6.57133 -2.778095 -0.1711498 -0.3746271 5.667365 4.745836 1.6461873 0.6081169 -3.3307772 -1.7811354 5.682602 -8.273481 7.978315 2.809961 -2.2910905 3.8956234 2.1438992 2.8544612 -7.0394344 3.1577315 10.04378 4.2572002 2.688 0.7242269 7.1130705 7.8426723 -0.112155594 -0.3140572 -2.1940088 1.2610366 3.3245518 -4.791926 -3.283485 3.2681448 -5.4182277 -1.4805744 -0.5123225 -1.202568 -7.281424 2.4179773 2.2252831 -0.9139996 6.2109823 1.4467746 2.7534444 -4.5361533 -4.138921 0.7828986 -2.3290403 -1.160446 -0.8596201 -2.0527718 9.241259 3.4423935 -6.206781 -3.2053375 1.6961411 3.6184072 2.9822779 -0.017042473 -2.976607 -2.293589 1.2419763 4.151715 -0.3545521 2.76646 -1.6114023 1.1722528 -7.005635 -1.5568448 1.5699751 -1.0248857 -5.0263057 3.2211223 1.8405273 0.53314185 5.033934 0.9959693 0.7700465 0.6236063 0.8054104 -1.4748194 4.229865 -1.8666394 1.7974472 1.3842087 -0.52166134 -1.8911113 1.0920935 7.582923 0.23458004 1.3106387 4.189022 -2.8528805 2.7301197 3.8035545 1.7706374 1.289653 -0.18170378 -4.124319 2.284338 1.8631022 -1.2524508 -0.21700116 0.13980167 -0.37820268 2.4498587 -5.1878986 -4.101266 1.3810992 -2.8099313 -5.267694 -0.91332495 0.2385114 1.6773093 -1.0427752 1.4142517 3.885287 3.719163 -2.183597 0.98720753 0.96965843 0.3785361 0.98065764 -3.0683048 -3.953585 -2.8805535 -3.0925045 -6.3578615 2.2433982 -1.0297037 -4.5712233 2.6880467 1.065294 -4.5194874 -5.6714883 3.9939222 2.3213358 -0.8482739 2.4659374 -0.19085348 3.559616 4.1218944 -4.0868726 0.77939105 -1.2302012 -5.3865566 -1.686868 -3.8959854 0.26798487 -4.507916 -3.3088148 1.4988629 -0.44997966 2.184041 0.7002483 1.049305 -1.5121622 -0.24743736 6.465218 5.3570127 -3.019958 0.76441425 4.5983486 -2.0776875 -1.1517642 -7.922401 -2.2050698 -0.7214233 4.9621787 2.0885954 -5.429685 -5.782643 0.09599383 4.5227675 1.8735638 2.320772 -2.0567052 8.923239 0.8968785 -1.1143339 -8.957966 3.433322 -3.3951223 0.4958627 6.6247683	Pentalenolactone is a sesquiterpene lactone that is isolated from several Streptomyces species and exhibits antibiotic activity. It has a role as an antimicrobial agent, an EC 1.2.1.12 [glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)] inhibitor and a bacterial metabolite. It is a sesquiterpene lactone, an alpha,beta-unsaturated monocarboxylic acid, a spiro-epoxide and an organic heterotricyclic compound. It is a conjugate acid of a pentalenolactone(1-).
11748521	0.40826982 8.420968 -5.1068954 -0.8987826 -2.107807 -5.365932 -7.3380585 2.6255734 1.1935375 3.661376 3.723446 -4.098636 0.79758525 12.080891 2.6598313 -2.60977 5.557286 0.97153604 -10.069056 4.9746313 -2.3436208 -4.57158 -4.5036836 -2.6717756 -2.8727393 0.15553375 1.1038846 9.003058 0.35794094 -3.6799486 2.2043316 -3.3206534 2.363052 4.242891 4.5994987 2.5088298 3.228503 2.4418585 -2.3716075 -2.5939257 -2.3299918 3.0054703 4.5878115 -4.5504265 0.16104646 -6.929642 3.5989177 -4.147783 -0.15139578 3.5177658 7.1456995 -1.7827545 4.6877103 2.160595 0.4188535 1.0810031 -3.5740278 -3.2258887 -2.1262777 1.0836191 0.43191597 -0.49255317 -4.9813724 3.2831316 -0.54203796 1.2252117 1.8302993 5.324247 0.15359738 -0.23086023 0.7740049 1.5914851 -0.97991604 -0.071648836 1.8137273 -2.9409516 -6.629794 9.513936 7.5083156 7.8062754 0.35355127 -1.8149545 4.0784273 2.594979 -0.43784034 -3.6213195 1.3435874 -4.298724 9.208908 -5.246232 -0.22904873 -2.0364103 -0.51370525 0.28853807 -2.957409 1.075758 1.071137 2.010654 -3.7706344 -1.6331513 -0.7242833 -7.1962094 -7.4422646 -0.7582777 5.376942 2.3135986 -0.15796041 -5.0072236 0.2405168 -0.58345187 -2.895689 -1.9071182 -1.529116 -3.3077524 6.7563157 -3.165426 0.67645586 0.12297415 3.4835737 5.5747976 3.632259 -0.3227319 -4.0471835 -3.0496144 7.8553834 -9.902297 7.9418025 2.973335 -1.659734 4.12451 4.9775906 1.3504918 -7.278422 1.7822838 10.464989 4.511826 1.6030848 -0.7039758 1.9909517 8.456396 -1.7688483 -1.5038695 -1.1385589 3.5648131 6.7398443 -4.4279265 -2.053474 1.937733 -5.919566 -0.2665429 5.4243355 -4.591422 -12.61167 2.581588 0.08356843 -2.3683116 5.84517 0.24352366 0.29556975 -6.470476 -3.824369 2.236681 -4.0713973 -2.896098 2.78264 -0.41549745 9.578932 4.277643 -5.1803985 -4.5175 -1.2504752 1.5751953 5.9030495 -1.1874343 -0.5004792 -2.4411788 2.1815972 2.9457705 -1.1250244 4.444203 2.5397277 1.3680775 -7.4560404 -3.764369 1.2258273 -2.336344 -5.3633547 2.5495784 1.2084051 0.02012834 2.6030383 0.79278094 0.12238286 0.6257486 -3.1191611 -0.959476 3.6081939 -2.0326264 1.1469951 2.8267407 1.6226901 -8.285893 0.38253784 5.0963044 2.5780258 2.199631 -0.018768772 -5.077693 5.1478453 2.2125964 0.75087285 4.484705 2.2144244 -2.791884 0.7209299 1.851352 0.23273505 0.2041497 -0.43339062 -3.5043452 1.9303415 -8.535431 -4.315689 0.82380974 -4.954224 -3.7971535 2.8974023 -2.824289 1.4246231 -2.3596485 4.3468943 5.999357 7.154845 -1.9825472 -0.6376112 -0.7741188 -0.11773677 0.04353421 -1.2535206 -3.9708052 -3.6984313 -7.839536 -6.429336 0.03816301 0.12867 -2.570251 2.7405057 0.14332147 -3.5837557 -2.9334896 3.0084925 7.654669 0.7389222 1.751482 -0.70091856 0.16994846 5.5280347 -5.128537 -0.9087596 -2.4195387 -2.2613358 -2.15564 -3.7839825 -0.12333389 -8.22169 -1.6845243 0.34259334 0.04286702 0.4407625 4.4368258 1.4777584 -2.6622512 -0.093096375 6.75032 6.6331863 -2.950023 4.037924 4.854928 1.2318904 -1.7111732 -11.272721 -4.6580405 -3.6350422 8.081426 5.377411 -4.7055483 -3.2854204 -0.7829461 7.3209286 2.3065367 -2.1484122 0.8826302 9.310316 -1.0632958 1.7721267 -6.7781267 4.9395533 -3.5752606 -1.4865826 6.729994	(3E)-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one is an indenofuran that is (3E)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one which is substituted at position 3 by a ({[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene) group. It is an indenofuran and a synthetic strigolactone.
25245157	0.47977245 2.6964662 -0.18678556 -1.913639 -2.7266922 -4.6344714 -0.83792675 1.2944053 -2.5498075 2.4348862 2.6776433 -2.683961 2.1219864 -1.0587085 0.2028631 -1.8809441 2.3484023 0.30066654 -4.5280404 2.797732 -0.8002091 -3.3637583 -0.41075933 -4.8956623 -2.0912907 0.8394952 2.3738477 4.178626 -2.2696605 -3.7384489 -2.197475 -1.6623253 0.6597571 3.386484 2.9876812 3.8645046 0.28320548 3.2815683 1.4545722 4.687534 -1.4038641 0.7052676 0.18360189 -0.39723653 -3.185879 1.5667446 0.2504916 -0.10674358 -2.2854338 0.9093829 3.7370434 1.5319295 0.92487293 3.10064 1.5265576 0.5515352 -0.67851216 0.45460767 0.6147179 -1.385224 0.7758276 -2.439519 0.35317448 3.1488047 -2.9008007 1.9121321 1.9128438 1.266889 1.796604 -1.2291778 3.3792787 2.6845806 -3.2055385 -0.53127044 -1.5072659 -1.7525823 -3.6786497 1.1127093 1.6753467 2.449208 -2.0512872 -2.9214525 -0.22158203 3.1119347 2.1002817 -2.2743409 -3.180195 1.0670829 1.6720932 -0.87000066 -0.32242894 0.5540426 1.5935913 2.697564 -1.1984606 0.019412257 0.70327955 -2.3502011 -2.6390235 -0.7362082 1.983714 -1.2627213 -2.9386935 -2.360803 -1.3753605 0.13113397 -2.2311378 -0.360733 0.29533216 2.0697348 -0.14732975 -0.685352 -4.0419145 -1.9492946 -0.036362678 -0.32560232 -0.35289538 3.6081045 0.8849565 3.1069403 1.5027556 -0.74274564 0.14346506 -1.7713258 1.3373767 -3.2001615 3.9854693 4.1403003 -2.3039434 1.5815163 2.2352953 -0.8227133 -3.900672 1.7096483 3.2079115 0.093383834 0.3345486 -0.55296826 6.7318683 1.810233 0.091222584 0.1583265 -0.22392105 3.0199287 4.1685276 -6.3448296 -2.592586 2.7909076 -0.5674838 0.30898952 -0.17819098 -1.2673603 -3.4352176 0.19024369 1.2566664 0.58392537 2.756994 2.1970086 4.0893044 -1.5815691 -5.5397882 1.8735144 0.47506818 -1.6010842 0.7829745 -2.4008489 4.735015 3.593597 -3.0352342 0.3072191 -0.49204868 2.5546105 2.163595 1.205451 0.04347249 0.37501025 4.972994 2.9061532 -1.54275 -1.7965896 2.3767006 -2.0669076 -4.674503 0.7562293 1.9396875 0.85480046 -4.1732516 0.0060708225 0.31255534 1.1487062 3.8142238 2.9279397 2.670249 -1.1699243 -0.33846757 2.2761536 5.064439 1.014433 1.7404625 -0.4017694 -3.153719 0.045803294 0.59409475 2.4603596 -1.0712035 -1.751806 2.4803603 -0.94786114 2.6410232 0.84937656 0.6716981 1.7591091 2.1425204 -2.2294817 4.7370377 -1.1707647 -2.566335 -3.2585983 3.1541202 -0.12348929 -0.5843488 4.1245694 -3.7576122 2.9809062 -4.446001 1.8039947 -1.3942326 2.6353712 -2.0428615 1.449657 1.4588803 1.8483403 -1.9322498 -1.5035172 0.24160993 -0.1270353 1.7549582 -1.5046275 -3.691869 -1.9706992 -0.27909434 0.21399544 -1.2545964 -0.0455162 0.3297654 -2.272253 -0.82353556 0.47388738 -2.9121735 0.7280083 4.219774 1.064154 -1.8981237 0.99916106 -0.2391148 -1.2955972 3.8846514 -1.0027351 -0.6596707 -2.35679 0.7490776 -4.047042 -1.243473 -1.5926294 -1.6383662 0.9429709 3.497031 -0.45503363 1.7166321 -2.4374802 -1.7410498 1.0193813 2.2560074 3.275539 0.023508579 1.7215766 -1.6638621 0.06072928 -0.983848 -1.0144377 -3.839935 2.6911256 1.3143171 -0.69069445 0.4287724 0.15223807 0.72252816 0.16106415 1.794957 1.2233732 3.9901857 -1.509292 1.2534592 -1.1148888 -0.12924996 -1.7495332 0.9698347 -0.22901094 3.4549437 2.204587	2-oxohex-3-enedioic acid is the oxo dicarboxylic acid that is hex-3-enedioic acid oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified. It is a conjugate acid of a 2-oxohex-3-enedioate.
46931125	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Beta-D-galactosyl-(1->3)-alpha-D-mannose is a glycosylmannose consisting of an beta-D-galactosyl residue attached to alpha-D-mannose at the 3-position. It has a role as an epitope.
118987315	6.6539516 9.973997 4.0701175 -15.698631 7.395743 -12.050589 -5.2694564 11.841429 -11.642747 7.363122 15.00355 -18.05069 3.1825202 -0.3215929 -1.6847255 -10.206341 -5.1444716 9.57144 -23.466646 0.9180418 -13.380814 -11.652559 -2.6963015 -24.530231 -10.255195 17.009829 1.2792331 20.432161 -12.7635145 -13.739817 2.0640204 -11.580703 -3.8837364 12.285467 17.354467 13.9737015 -9.602912 29.642967 -5.54567 13.774475 -5.2299843 -18.38033 -3.9031854 -5.4343357 -22.824268 1.0101346 -1.5099089 4.6469054 -1.1058546 10.787012 16.992634 5.1994166 14.119553 9.04343 13.01494 -16.054987 3.4353118 -1.2996212 -1.2066743 -9.940079 -2.4710095 -23.34226 6.5461006 25.767422 10.89471 2.9757054 1.2372749 -3.581595 7.2629786 -6.9150443 -1.318926 -1.2186377 -11.964285 11.926031 -3.4985268 3.8012664 -7.6941566 11.736718 3.192463 6.4429913 -14.276534 -2.1577237 0.54849315 14.255649 3.343598 -2.4809718 9.82122 6.5325675 27.197319 -9.909425 2.1877584 11.921007 12.700308 -4.505544 -1.4119335 2.143434 5.386525 1.0723699 10.075696 16.553051 12.109545 10.784911 -8.938159 -1.6416813 -19.016455 8.306486 1.921382 0.90751433 9.11272 21.70365 -14.182393 7.0513186 -20.273666 -3.5334773 6.9761763 2.8114884 -4.9798403 8.741458 12.442375 20.10551 26.279543 6.9045677 -16.61895 1.9874233 9.58665 -36.6694 19.99526 26.672607 1.5532006 14.977172 24.514843 -14.537201 -10.378305 9.376815 14.272886 -4.647883 10.317589 4.5831323 29.99212 -1.3334639 -13.229364 3.2615218 1.9158559 10.874974 25.011591 -31.980772 -7.441345 24.593304 -18.845192 1.7442045 7.439475 -1.0862159 -19.418055 6.6198225 -10.824123 7.646965 9.886079 23.442068 31.436504 -2.3581817 -18.843086 8.337124 -13.954115 -16.931156 17.830189 0.98781514 12.021465 20.47549 -10.189742 14.696873 10.498666 23.57633 -2.3428798 2.2193058 -6.264581 -3.151387 33.54909 12.194309 -24.1972 -29.427624 2.8661182 4.992089 -11.396866 -1.4673098 16.261688 9.942389 -6.756194 2.3191354 10.098092 18.809109 9.015326 29.012405 -6.1526737 -4.663086 -0.30536678 2.0969648 1.5448296 13.583226 9.324952 3.2069163 -13.832624 -2.9825776 7.747496 7.129909 6.6358747 -12.78174 1.6137719 -0.954124 4.057174 2.4532902 -8.171166 -3.3314464 8.047961 -17.110783 -2.8773959 1.0340126 -11.924849 -0.026197255 19.632116 -7.0155306 -7.2682114 11.442277 -10.659627 7.4108424 -36.02061 1.2528187 -12.520654 -0.12505946 -10.873367 16.138386 2.0481868 5.886411 -11.252821 -10.87577 5.8791738 -0.70313555 22.781511 -0.59422064 -10.699007 0.6169281 -2.2926722 -4.4994483 8.900298 -8.548406 10.053839 8.061304 2.3457634 -5.5472727 -7.3536043 15.156974 10.267327 2.1009896 1.4327643 5.1734295 2.1642332 -6.2820945 11.692573 -13.873516 -13.888923 -9.25294 6.319601 -11.067752 -2.5410144 -10.510364 16.48375 0.42015743 4.076362 -11.926523 16.639782 -7.366906 -10.648178 -7.224179 4.6847553 2.6599836 6.14236 22.656595 -6.467131 -8.855211 14.6884985 -9.03257 -8.149737 -2.5623493 -8.179187 -1.0982789 19.343018 7.647808 3.7368279 -1.8207715 12.698864 9.898292 19.340965 7.176655 12.674239 -4.9411807 8.409116 -15.925279 4.7191534 4.6880527 8.982313 10.993502	N-tetracosanoyl-14-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tetracosanoic acid.
129626657	1.7602379 4.366402 1.7443621 -4.2378407 0.49227893 -5.399137 -1.6977785 4.2834635 -2.800968 4.6398325 3.8193517 -7.0814753 -0.4321653 -0.4475082 0.09155766 -4.534907 1.1322545 3.4657362 -10.030445 1.6270026 -3.2148333 -4.5724382 -3.0765164 -10.00269 -3.5832908 7.056718 1.1814018 8.741914 -3.7119327 -5.675846 0.4093845 -3.7931905 -0.106314495 5.617977 8.69462 4.05418 -4.2476964 11.274391 -1.4921905 4.4540353 -2.8227367 -4.9474382 0.3288152 -0.80158186 -8.263853 1.2047149 -1.4368831 3.3318906 -0.89306444 7.0765157 5.017957 2.2770593 5.7806053 4.786269 4.4121733 -4.896297 -0.1892563 0.06371455 0.44937444 -3.0337615 -0.09335932 -8.2840805 0.3432531 9.501349 2.4669766 -0.8438712 0.96330553 0.41407067 3.2643054 -5.048415 1.1736352 -0.19985624 -3.9805968 3.8666935 -0.66322947 -0.7103456 -3.0234818 7.0040154 0.86311424 0.95360816 -5.0063457 -2.5160928 0.27015868 5.5187206 2.1167116 -0.120971635 2.4811218 2.2385783 8.557693 -6.111727 1.355794 4.9914184 5.6969337 -1.1889957 -0.5432298 -2.0004683 1.2597393 0.14809312 2.598044 3.5341253 3.87701 2.271538 -6.491542 -0.76336575 -4.8698287 4.923917 0.891546 1.1665529 3.8957999 6.899687 -3.9946947 4.359528 -6.4834437 -3.0042486 2.2118316 -1.7646015 -2.204058 3.6038156 5.0660386 9.465124 9.760951 3.3422391 -5.1083155 -0.53018665 4.462134 -14.220418 7.9990764 9.030007 -2.7484636 6.4165163 8.544629 -5.4136786 -4.5654397 4.5036545 8.637888 -1.3655376 4.616073 2.275618 12.551727 2.8247557 -5.5039096 0.7184516 1.7384331 5.6315103 10.501487 -11.804713 -5.365719 10.422718 -8.222137 1.3392724 3.193154 -0.5884077 -7.8747826 1.8383889 -3.6047246 4.061494 6.301213 8.9319725 13.940624 -2.0725963 -11.522041 2.0418885 -4.6532702 -5.841328 6.2662787 -0.12365803 8.128104 8.579344 -4.538911 5.3999248 2.969144 6.2234225 1.122008 0.42780504 -2.6413364 -0.0024185628 11.359563 5.4163256 -7.7603917 -7.3514676 -0.33349967 1.0730835 -5.490324 0.82896554 5.892537 3.0988607 -1.1496879 -1.389734 4.1758065 5.786391 3.148966 9.532358 -1.651907 0.8617033 -0.34846675 4.2907286 2.0694394 4.9404125 4.7574863 1.8162171 -4.938702 -0.6477635 3.3719218 5.0540204 2.5547793 -6.403101 0.23831877 -1.4108684 -0.009918997 0.51436365 -1.7927078 0.31728393 2.8875852 -9.118197 1.309048 -1.3510607 -4.3947716 -2.697357 7.0523605 -4.293466 -2.8524196 4.8656564 -4.8506775 5.816852 -13.671924 0.5648201 -6.3401294 0.99857503 -3.8126144 5.526364 1.1482068 0.88420224 -3.0914075 -2.8365352 -0.25957665 0.41745114 10.600316 -0.3146068 -6.0971856 -2.2440703 -1.508889 -3.2574785 0.24696964 -1.717775 3.0652087 2.5813203 1.4903071 -2.5316744 -3.7745333 5.8792367 7.2309947 0.30411714 -2.4347966 2.741236 2.9567397 -1.274689 6.5792537 -7.6723986 -7.915518 -4.5224533 0.19038686 -6.608711 -0.6963606 -2.2325819 3.0202692 -0.3127307 3.8712904 -4.501261 7.049937 -2.9901688 -5.222016 -1.1259366 2.2667272 1.6604277 3.0141013 11.185037 -2.3511543 -3.921686 4.7838483 -3.3895264 -4.8448987 0.52226955 -1.0801808 -2.362905 7.134589 0.73865706 -0.78969437 -1.8922173 8.436541 5.4457836 5.8899426 0.080721304 6.754222 0.047438458 3.5780106 -6.17485 4.283072 -0.3990976 4.1920547 5.1412916	12,13-epoxy-18-hydroxy-(9Z)-octadecenoic acid is an octadecanoid that is 12,13-epoxy-(9Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. It is an omega-hydroxy fatty acid, an epoxy fatty acid and an octadecanoid. It derives from a linoleic acid. It is a conjugate acid of a 12,13-epoxy-18-hydroxy-(9Z)-octadecenoate.
86289277	13.457182 27.95798 8.131305 -12.278213 3.63253 -28.336733 -12.497533 14.158727 -7.254672 21.337215 34.18028 -17.456173 5.187317 11.080736 9.571638 -13.931622 12.4072 5.3744535 -41.57286 15.4972515 -19.145708 -17.569538 -16.640411 -21.668865 -23.158035 10.620017 7.757146 27.651365 -11.980464 -19.924437 -1.2588607 -6.9936123 -3.6941073 17.111021 34.626724 15.242988 6.298455 23.20001 1.7579812 8.544971 -8.7468605 -9.672666 -6.546167 -8.575023 -21.576488 5.83223 8.476091 -0.20121697 -7.7228284 8.1851 30.566898 5.494308 19.054337 14.873593 18.533403 -10.051086 -1.0228177 0.21227145 -8.033913 -15.795232 6.806245 -17.856594 6.1073494 22.400017 -0.3398105 0.9775026 10.522278 2.031887 10.205748 -12.416512 7.180196 3.4129717 -22.287083 6.3555818 -2.6875386 6.907865 -22.361721 15.895831 11.00232 9.384533 -10.392075 -7.7228513 1.789409 19.665617 4.825317 -2.9381871 7.1446385 5.0499234 24.015362 -16.71774 -1.0510448 1.0528703 14.6226015 -0.8329545 -11.746845 -0.56843793 12.553399 -0.6082092 4.8181357 6.9038324 13.409672 8.0707445 -14.756701 -1.5583819 -9.449603 3.4313703 0.046182618 -1.3596987 12.39598 26.299156 -21.907257 -5.2867494 -22.67951 -9.577088 13.981981 3.5147116 -14.079237 9.585471 20.339266 20.38676 33.331955 -5.356835 -15.090562 1.259838 23.368696 -41.924953 37.097065 27.96152 -8.532995 31.333614 19.81645 -8.247491 -21.123611 20.111223 31.310331 -3.3253114 11.873129 -2.2801335 33.704433 21.07382 -0.47431117 -6.480155 8.800101 19.100584 32.52403 -34.803432 -7.638628 34.619354 -27.111073 -1.0539844 11.479727 -1.070373 -30.458504 3.1610453 -5.8543625 3.933424 12.341692 26.34881 33.712452 -13.870014 -21.427132 10.42436 -18.260216 -13.604351 20.231438 -9.711952 25.356659 22.495106 -19.629545 2.8435063 4.4447627 18.866682 9.3963585 -2.007092 1.7891134 -2.588523 32.2072 9.995019 -2.511905 -6.219819 1.917404 2.9230576 -11.102969 -5.0817738 17.128458 0.9816976 -7.68482 -5.622151 5.9050007 4.552891 15.136047 20.605017 5.25029 -4.797037 -2.06548 12.168582 11.204352 -2.1627414 3.663043 2.220564 -4.645589 -7.329792 11.6171665 14.222737 6.5151215 -0.4960767 3.9947863 -11.02166 16.824444 7.755774 -1.7255194 6.927054 9.497289 -4.5792303 4.441749 5.7870593 1.7464272 -2.0842195 15.897335 -4.2415376 -6.0263333 3.0131314 -15.154257 8.571602 -28.956139 -3.5448668 -12.796188 -4.4821806 -1.985072 2.544965 4.9302025 15.003954 -3.4678288 -11.78642 4.914762 1.0028013 25.042927 -9.762536 -10.567994 -13.668534 3.7895358 -1.496272 0.022520095 -10.186046 9.785418 6.1995735 -1.073766 -3.9191577 -6.658335 13.02842 21.798723 10.6695595 5.56631 0.91081154 2.5491729 1.3126314 14.734442 -18.445929 -14.5682955 -10.880877 4.918779 -11.594586 -8.048521 -7.6382513 7.273443 -1.0804963 15.91681 1.2113228 18.110798 -7.3023367 -5.1987553 4.17228 13.043553 1.3216836 16.952793 17.365133 0.6140688 -7.1930304 9.237496 -1.061955 -4.9000964 2.5708864 -13.918376 5.4979935 18.766638 1.7434024 1.5494604 -13.001933 13.26 3.7292478 18.397158 2.629634 16.999695 -6.6082034 8.302979 -13.700042 -2.9065828 11.077985 5.1623063 7.3684473	(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-coenzyme A.
45105125	3.3270588 7.542002 -4.396852 -22.185884 -10.10407 -6.7905765 -9.001359 12.564438 -9.489774 19.841015 17.737963 -12.58922 15.8389635 7.3778615 8.83299 -18.712505 10.386603 2.7755241 -29.112116 -15.598632 0.72827756 -13.154677 -10.911261 -22.917034 -10.692628 -2.069909 7.027467 38.929207 -13.306216 -16.367393 -5.036789 -1.4017706 6.333334 5.0588107 23.796656 11.943642 -0.8550065 12.942099 0.49542737 0.7836568 12.835787 -9.618716 -0.23537174 -18.295979 -20.466393 10.025416 0.8670749 4.1543775 -4.4467306 10.410761 19.218124 -9.501966 21.645874 21.902214 14.087614 -8.558577 -7.7221365 -8.100348 -3.9905593 -16.590332 13.203764 -16.09253 2.0027452 26.44165 -9.004016 9.8577795 7.285726 -9.289107 20.778969 -1.4487697 12.186365 10.530056 -27.57679 5.3728733 -8.559551 2.4769511 -16.273672 5.971326 10.452511 -12.315116 -15.2447815 -0.51354 -7.564705 9.524368 4.178329 0.48447388 4.7809362 -4.658394 16.877653 -5.405847 -3.3897507 9.601995 23.61896 2.3757956 -1.4739431 -0.507663 15.68295 0.32699832 10.138052 -3.3441942 8.684688 -0.86833763 -17.877962 -10.931173 -13.84618 10.8540535 -1.9193537 -5.479771 15.676209 12.062403 -10.03183 6.193998 -27.189396 -3.8044565 -6.5506344 -8.73307 -11.587682 7.1499786 14.536507 29.177237 24.226084 3.104292 19.444853 10.484944 4.555649 -37.99137 21.780737 23.183239 -3.6466763 21.857924 15.278006 -6.067522 -22.353157 14.456287 22.140142 -5.595068 -1.0081981 7.9983635 44.712933 21.535965 -16.940878 0.7824579 -3.6139781 17.701666 14.691791 -56.85034 -5.9501348 9.580549 -33.9419 5.2904634 -13.633431 -0.7871582 -37.355946 14.778772 10.481825 -4.603449 14.838238 30.467062 39.52823 -15.066968 -35.697056 10.769107 -6.68773 -23.150238 8.043552 -3.1774137 3.2177017 25.093548 -18.91636 7.1968527 11.113712 25.583698 -3.4372776 9.209985 -14.948591 -8.995175 29.283688 21.596828 -12.267365 -15.882866 0.4625006 1.6989374 -18.857792 -2.955168 20.87194 7.3678355 -11.531767 1.7340388 1.6501994 6.6346774 0.949591 33.393124 10.480765 -9.4032955 1.7066125 3.6843863 17.922304 2.0910168 4.4460363 11.529109 -4.745591 1.1173928 12.991802 13.798193 -2.7859514 -6.029704 7.001495 -9.046069 8.463009 2.639175 -16.832172 9.130433 1.1759677 -23.596067 10.330426 -7.4236164 7.7532277 -2.6777694 22.18581 -4.567722 -1.259863 23.282629 -18.456894 11.563949 -31.993393 14.491431 -8.947066 6.216141 -1.9442755 6.7986436 2.5792282 6.7014723 -11.400252 -15.3362875 9.37508 3.563095 11.306698 -15.006753 -10.424307 -20.034176 -3.3852398 10.064518 0.6721805 -10.657181 -4.1796455 9.90367 -0.3315087 0.78141516 -8.293365 22.203268 8.1495495 -2.9513566 1.8307066 2.8083622 4.6060166 -7.769236 13.892076 -15.961956 -8.096944 -7.888076 -3.7175393 -26.088213 -10.44628 0.20281279 2.6722047 17.269196 9.549355 8.117476 11.921412 -7.164947 -12.455947 -5.61038 12.544866 7.6511602 1.3305259 19.479248 -0.86083174 0.82022655 11.272495 0.18396184 -25.04457 23.383965 -17.425104 -5.720042 16.558477 -3.746262 -2.9649048 -5.5198255 25.918823 19.608028 22.309128 10.536559 12.969994 6.672488 -0.4035504 -14.289779 4.9233637 12.532837 7.4229445 6.0352116	Tritrans,heptacis-undecaprenyl phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of tritrans,heptacis-undecaprenyl phosphate; major species at pH 7.3. It is a conjugate base of a tritrans,heptacis-undecaprenyl phosphate.
40490685	2.8840995 7.5319057 2.4391868 -5.5851445 -3.314015 -6.1518617 -5.792584 2.9339688 -8.311074 6.7736907 10.299879 -7.3395634 3.0890892 1.4184015 0.53734744 -3.7016194 2.3703437 4.248808 -11.507807 2.0651798 -4.542625 -3.9657977 -0.57878155 -10.115058 -4.9127913 6.801239 2.937942 10.468145 -5.1234245 -7.806533 -0.7928206 -7.0130105 -3.4418864 5.4813313 11.223729 6.9631314 -1.2889471 9.588423 -2.362959 7.1020703 -0.19951051 -8.403773 -1.1872033 -1.7610495 -8.60842 3.1123285 -0.4320637 2.6040993 -2.9941506 5.0868793 8.4768305 4.7180066 7.3755097 6.60378 3.7214592 -4.735576 1.0221846 0.78218395 -0.4455359 -4.2925515 0.2181552 -9.8543 0.4151249 11.287824 2.7391949 0.30313995 3.0639734 -0.91978896 3.5233204 -7.1527143 4.0066953 0.5071138 -5.565898 1.5378468 -2.7070863 3.003022 -3.27862 6.9386806 3.5055244 1.6720794 -4.6676917 -1.4535223 2.5143242 8.584159 2.6415384 -2.4322302 0.6544747 1.868386 10.160115 -6.107297 1.8963034 2.3051496 6.419871 -1.8917229 -0.98321104 2.2637575 -0.12087764 1.2752275 0.9965495 3.3878002 4.964835 1.1219581 -6.1557274 -3.2379367 -6.594985 3.207091 -1.5336487 2.2138414 3.8852823 6.3706074 -4.8162727 0.011093592 -11.13963 -4.304766 0.29214227 1.1273836 -6.041768 5.8085527 6.4528136 9.093345 12.027441 1.4493561 0.03185858 0.9088099 6.3625216 -14.803072 8.121866 13.371797 -4.4047685 8.469897 10.363048 -5.4888663 -4.9473157 2.405643 8.000675 -4.4611583 2.2783859 0.1353722 13.328388 2.1351926 -3.755466 0.022308394 2.1268768 5.990041 9.301037 -14.705861 -2.550953 8.253075 -6.7696323 -0.06866603 -1.1501371 -1.4728101 -11.576419 2.4735231 -1.0703557 1.5992498 2.1106067 8.704795 13.432968 -2.678006 -11.057908 5.470531 -1.4274362 -6.5926857 7.738312 0.42518875 3.6044536 7.646737 -3.1137981 7.0867763 0.60146785 8.839475 -0.34591424 1.7514908 -1.7277412 2.178213 12.19724 5.437659 -6.4558234 -8.339458 0.77463806 1.7676758 -6.010424 1.6898583 7.237103 1.8404626 -3.262236 -0.69157237 5.1733904 7.7661815 2.604643 11.702447 -0.1292842 -2.6526754 2.2168632 5.390589 4.9508214 4.7478843 4.0300026 1.011938 -1.3467739 2.2822058 3.588594 0.66244376 4.2024546 -4.800248 -0.06540816 -3.3695621 3.1097705 -1.5105637 -1.4523039 1.1898217 5.913109 -7.2263455 3.1826704 -2.1930792 -1.8496684 -5.493318 6.9188356 -4.154616 -3.0656347 7.4629254 -4.474674 4.7559423 -15.7437105 3.3747115 -6.56563 -0.28119528 -6.099226 5.920043 3.739631 1.6347319 -2.0225618 -4.274463 4.5327163 -1.8979475 9.776108 -2.8385777 -6.980084 -5.09317 -1.5994588 -1.8656917 1.9574374 -3.5125954 3.592077 4.1024656 -2.4992518 -0.2305899 -4.3529196 10.064707 9.122671 1.7457949 -0.7953166 4.429782 2.8029666 -4.8865833 9.07288 -3.5593152 -7.8139596 -4.199806 5.3742275 -5.239688 -2.7869208 -4.02753 2.1831944 3.418725 5.6710567 -4.04416 8.994885 -3.8295102 -3.6108143 -1.8458881 -0.7487854 2.4536107 1.4738203 11.9389925 -1.0051205 -0.66925406 5.985255 -4.22322 -6.716795 5.279898 -3.1410797 0.6879761 9.344028 5.989612 0.12225747 -3.2157679 8.070689 6.7586093 6.899375 1.86547 6.6881742 -3.8336136 2.5331244 -3.6908731 1.2076365 2.0040507 2.4924767 2.8999126	(5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoate is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoate.
57339306	10.268877 22.190891 7.7649064 -14.69193 9.776871 -27.710236 -5.851946 22.052612 -0.34037992 15.823384 20.678816 -22.466629 -1.8685104 3.0843084 3.263173 -14.367297 1.3214055 5.003611 -38.099144 10.196482 -27.232407 -21.594479 -17.217981 -29.781784 -18.44958 16.015884 4.647278 24.188065 -13.9963 -19.123184 0.47989842 -7.461627 0.8236957 20.503765 24.318527 13.837705 -2.4053502 33.323982 -3.7419944 12.820069 -16.598846 -10.585119 -4.3953013 -9.184204 -26.881746 0.54845804 4.713239 3.0678322 -4.243759 14.451249 28.713207 3.2312696 18.967247 15.167629 22.987495 -13.850728 5.6538534 -3.309318 -7.9231977 -14.67096 3.773316 -23.553398 10.491298 25.204975 5.1506214 -0.53361857 6.265828 -0.29631385 7.385673 -0.122374624 -0.38843048 4.2802343 -22.796236 14.425403 -4.333755 3.1433454 -17.53722 12.570007 7.008977 6.8644857 -16.345318 -12.730409 -0.5058688 13.880273 5.092977 -3.689362 17.218657 11.771656 27.758133 -13.472525 -1.2538105 6.7833424 11.393295 0.9611072 -6.481061 -0.55524457 15.383959 -2.2655413 11.179691 12.445661 15.543208 14.280079 -15.251303 -2.3586223 -11.870861 2.519858 2.4626808 1.0934185 11.506548 30.725143 -23.071981 2.2076015 -19.482315 -3.4514961 17.204115 -1.3984567 -3.834799 3.8377 20.241894 22.143099 30.842937 1.8349538 -33.086422 -1.4295 14.385892 -36.418224 34.003895 26.287708 -0.5873772 25.169645 24.884155 -8.11406 -20.312424 21.863386 29.867504 -1.9272287 13.039004 3.0154989 38.77675 12.001683 -8.677568 -5.1290226 4.173582 21.272718 37.524975 -36.503586 -9.156294 36.655495 -29.222063 4.3496366 18.417353 1.2066307 -27.95832 4.5324445 -11.716332 9.069176 23.825687 30.70984 35.87871 -9.635542 -21.803812 4.7925353 -25.876644 -18.628374 17.199879 -9.948741 31.853155 20.622856 -21.829311 6.8965135 10.7008295 21.283752 9.02699 -6.7615795 -1.2809474 -7.6414614 36.55157 14.591899 -12.83631 -21.112444 2.9506457 1.0335371 -11.653039 -2.0592763 18.717627 5.518896 -5.2818594 -2.0649922 10.475915 10.079537 16.422943 26.021507 -2.5738485 -2.897282 -8.781178 6.064063 2.3069644 3.9688728 2.7290437 -0.17411478 -16.715967 -12.165831 14.373588 20.42138 5.198734 -5.5698934 3.596544 -2.6142056 13.208825 13.764574 -1.7672751 1.4639252 5.8172846 -6.010529 -1.7962817 9.0550375 -12.490502 5.6767387 21.608843 -5.0138545 -6.1698656 -2.2661808 -13.094028 11.429276 -35.806927 -8.527181 -9.153455 -0.08628856 -6.4629083 7.0376267 -2.4813576 15.141646 -11.609646 -11.179425 3.0220602 1.7591989 29.979107 -3.8063307 -5.7181473 -2.4091487 6.622601 -4.2851763 2.8368254 -10.219648 17.47619 3.6764085 5.880503 -9.250316 -7.840356 6.673585 19.730526 6.4381614 4.6259456 2.9276874 -2.1427257 4.9918056 10.869846 -27.126627 -12.230909 -8.140437 0.5161745 -13.922051 -2.2474372 -8.400837 13.29053 -4.0606127 5.6415133 -4.4470234 18.096794 -9.240853 -5.637016 1.6345192 14.502822 1.7738708 22.663465 16.064243 -5.4348445 -18.553947 8.631405 -1.7005767 -3.163 -9.223323 -12.236828 -2.4786506 22.62389 -4.176112 1.3449122 -7.5073156 13.66741 0.5337503 24.672577 3.6845992 20.205664 -6.5736566 7.4363294 -25.482754 3.2547033 8.348272 10.469147 13.531863	3-hydroxyhexacosanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyhexacosanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyhexacosanoyl-CoA.
25145403	-0.96683466 3.4621644 -1.5151987 -4.8163548 -0.087008104 -7.9311957 -0.11301966 3.157642 -2.7356896 1.0550399 1.6185596 -6.5489764 -0.3974797 -3.4593062 -2.3622255 -3.4610693 -0.22751456 -1.4412589 -7.579522 3.7999387 -4.548159 -5.1976576 -1.2690189 -4.711408 -1.6705269 1.151032 2.6020694 2.3540306 -2.8372612 -5.945009 -0.25005966 -2.7899191 0.9187403 5.4540706 2.1080334 3.2867002 -2.4366415 4.2070785 1.7471845 7.290147 -3.428658 1.8437927 -1.5579069 -0.45244828 -7.9032063 0.28879085 -0.9190366 2.4470494 -2.571552 4.6990523 3.3511033 2.6047587 0.11267783 3.219613 2.886531 0.3014342 2.2889588 0.5151163 -0.26014167 -2.9170794 0.74442035 -3.3102875 5.217045 3.0804074 -5.935124 3.8247027 4.543373 3.1545596 -0.1648369 1.6411753 2.246207 4.219161 -5.7583966 -0.10837623 -2.9234605 -1.1365608 -2.9590652 -0.4340471 0.7321414 5.6771865 -5.9226537 -4.6881337 -3.4162438 4.8718886 4.7107577 -3.697526 -1.1700153 3.8502102 2.5598946 0.9150573 -1.7277254 0.92213714 -1.6556122 4.584327 -1.3578801 1.1885759 0.7797512 -2.1540039 -3.422675 0.29519948 2.6979253 0.77596086 -3.224486 -3.7938235 -0.7417254 -2.947653 -1.9596374 0.42519337 -1.3889295 2.8909776 -3.2864306 -2.3101232 -4.4750075 0.97884846 1.2128563 -1.6507134 3.3503263 3.952139 1.554975 3.9192672 1.0429709 -0.7686338 -4.2812123 -1.5972939 1.3161389 -3.2725198 6.983703 7.0928884 -1.2195425 0.48259676 6.7452664 1.0346959 -4.177884 4.8294578 4.653483 -1.5986385 -2.2388093 0.112344325 10.299671 -0.08201155 -0.85023355 -2.2222478 0.44207066 4.098154 7.668435 -6.8710985 -2.4482298 4.609227 -3.8931603 0.5683126 2.2228556 -0.55800676 -3.9381146 1.0564966 -0.18893771 1.5297614 6.9194617 3.5518076 5.2431393 -2.197799 -7.2552323 -0.010948516 -1.3972375 -4.290025 0.8741647 -6.141373 9.533446 2.9729502 -3.2062347 0.16629907 -1.9067017 3.570761 3.6271667 1.1632068 0.09400721 -1.4405106 9.231918 6.105419 -5.724728 -8.033274 4.0131364 -3.1308022 -5.1828995 1.4215555 4.4725294 2.7438557 -3.5536568 0.015916854 4.2676725 3.7660005 7.738146 5.4531393 2.8515534 -3.1600194 -3.149232 1.9279568 3.6629577 2.5328214 1.960316 -2.1163301 -5.9955544 -2.6331036 0.8628037 3.5441127 -0.9270287 -1.5127637 4.279044 2.298982 4.279913 3.8854847 1.9072106 1.290455 0.69150287 -0.8139254 3.7061517 1.1211638 -5.3156905 -1.2520951 4.0775304 0.65890235 -0.46638054 3.5810494 -4.11583 3.883325 -7.5018644 1.2273774 -3.2521951 1.8623786 -5.657586 3.8042326 0.5127916 2.6653798 -5.993606 -2.2419333 1.5381194 3.0164342 4.5172663 -0.7273796 -1.4217414 -0.92416257 2.593692 1.512606 -1.0178297 -0.098068684 1.2564946 -4.3618293 -0.5017253 -0.22960551 -3.3422008 0.57753825 6.4879155 2.0264914 -3.0789728 3.09715 -2.2337248 1.9604611 5.9949865 -3.6061041 1.9145172 -1.0260116 0.8942269 -6.0722003 0.14799704 -0.6643458 1.5301248 1.1294993 3.449873 2.4936535 4.4470596 -3.034328 -3.0370302 1.4029679 3.6095483 4.0520396 4.155122 -0.5937866 -2.0475855 -1.1509945 -2.4034364 -1.908349 -4.4000506 -0.2177903 1.4290389 0.52818626 4.0490685 -1.4328191 1.7066251 0.95370847 2.1340003 -3.0590987 8.198803 -3.0423841 3.2856991 -3.0801294 -1.4876626 -5.8586597 1.2732103 0.27406806 4.384348 3.632199	Asn-Asp is a dipeptide composed of L-asparagine and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-aspartic acid.
56955933	0.37254846 0.3499537 -0.073973 0.5291537 -1.1500478 0.49610633 -0.91680276 -0.6958661 -0.6816667 1.3440394 0.98546916 -0.27438554 1.131492 -0.7489594 0.05606939 -1.1863632 0.49789095 0.024999723 -1.4260027 0.986331 0.2892561 1.1730695 -0.9579232 -0.23578416 -0.8890822 0.10616872 -1.0025145 0.34890848 -0.50576615 -1.389404 -0.4596097 -0.1525033 0.108619966 1.0334948 1.2511722 -0.9180968 -0.07898563 0.90617794 1.3343496 -0.11047608 -0.25621298 -0.5682637 -0.4548368 0.07014137 -0.34778643 -0.14570512 0.55175865 -0.9708607 -1.8816648 -0.8440202 1.6249468 -0.30465 0.4199453 0.90448505 0.3877796 0.442085 -0.2565698 -0.12116318 -0.6312989 -0.36767343 0.38535407 -0.93661773 0.03363593 1.292644 0.1035946 1.2631897 0.06716048 -0.1264712 -0.030119903 0.39093938 0.18495932 0.9024733 -1.4268203 -0.066054985 -1.2127616 0.048503384 -0.27890795 -0.145073 0.5083071 1.161626 -0.26881525 0.031985145 -0.58279043 2.285747 -0.7180902 -1.3309436 0.49984273 0.39306092 1.044831 0.58786273 -0.025973704 -1.0508726 -0.680465 -0.006235011 -0.53412575 0.36197627 0.8063912 -1.1956179 0.14836931 0.56340116 1.486466 0.35579863 -0.30676502 0.008067034 -0.274642 -0.092044026 1.0304196 0.25421938 -0.2505182 1.1963495 -0.37415314 1.0340304 -0.086237475 -0.55847514 0.24008735 0.7417652 -0.5692609 -0.3543681 0.2099781 0.33271575 0.40284207 -0.8936043 0.015452333 -0.15704426 0.086321965 -0.44492283 0.85008514 0.72111523 0.4694304 0.57040775 0.25984317 -1.1927845 -0.023319691 0.21177977 -0.19896126 -0.9764723 0.4654351 -0.6821589 0.40299833 -0.78148496 -0.13778846 0.64784205 1.6426255 -0.0027823448 0.8918743 -0.49386045 -1.2408848 1.2993205 -0.14709282 -0.10583024 -0.315287 -0.6699101 0.07384488 0.15533973 0.32606834 0.6559984 -0.3300571 1.0729872 -0.54028594 1.0959265 0.10153586 -0.11012183 0.030049182 0.94021094 0.501928 -0.6576471 1.4061893 0.69706154 -0.22426948 -0.1379353 -0.50184697 0.13457975 0.31054637 -0.7139226 0.63462573 -0.2777438 1.462674 -0.29533824 -0.6629263 -1.1188574 -0.17549309 0.21365699 0.40694878 -0.57254946 -0.074929275 0.6777878 -1.4614326 0.24992044 0.9717735 0.24562614 1.4491575 1.0140147 -0.62881714 -0.060815096 -0.10872814 0.35948053 1.3345885 -0.102098264 1.4254675 -0.091085576 -0.065797344 -0.3818358 0.7916561 0.73712647 0.42278278 -0.8502845 -0.079363704 -0.07238063 0.5963559 0.5051657 -0.9135709 1.5036217 0.6505812 -0.2909273 1.39635 0.42142206 -0.89127845 1.3724686 1.3088778 0.8500806 0.6275318 -1.2407786 0.50544333 -0.20432061 -1.3271501 0.46045142 0.1590024 -0.9048287 0.16056988 1.2019262 0.054201663 1.6481261 -0.0038769841 0.49782172 0.38308543 0.20864823 -0.4898756 0.57599103 -0.78021294 -0.21368934 1.3463484 -1.5318295 -0.16821274 -0.1793026 -0.80352974 -0.63138914 0.72349733 -0.6087935 -1.6951168 0.3212862 -0.48932886 0.35486358 1.9865544 1.4264044 0.6274774 0.39310586 0.23177345 -1.2873983 0.41223752 -0.36957505 -0.013080522 0.44441986 -0.07841107 -1.0573338 0.18239805 -1.0842652 0.3174817 0.39958176 0.87644327 -0.17189838 -0.20621559 0.027385108 0.42920417 1.5726187 1.3407304 -0.76058674 0.68744195 1.7613875 0.0311203 -0.25047788 -0.433102 -1.3304181 -1.8517716 0.09922933 1.4202802 -0.028146252 -0.75875187 0.18191709 -0.17465824 0.88785756 1.3861256 0.138553 0.90744007 -1.0379685 0.87155104 -0.4406634 -0.5939451 1.0099149 1.4002643 -0.15670064	Calcium cyanamide is the calcium salt of cyanamide, formed when calcium carbide reacts with nitrogen It has a role as a fertilizer. It contains a cyanamide(2-).
91855002	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442669 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.91398644 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9038001 -4.4111433 1.8847693 -0.84871715 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.433279 2.3817835 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.99568 -2.291647 7.808334 -0.5915654 11.877016 1.086219 -3.6905894 7.6389885 -2.764855 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365626 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.0433582 8.8116045 3.7954543 -0.40315825 2.1368504 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386452 6.5798945 14.350768 -4.230173 -13.26875 1.8997383 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.460676 1.2909334 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089668 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520626 -1.2114961 4.9758477 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.29790717 -2.496877 0.65587986 0.19600436 6.1438656 2.0800617 -1.5055802 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560911 3.137231 -5.600255 -1.9175832 -2.312533 0.459315 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587903 8.599747 -0.44456905 -10.286951 -4.891045 -3.9692929 -1.9511873 -1.9634633 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.3125715 4.022767 -6.888741 -3.7220259 1.6996773 -0.09850147 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545534 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.225335 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Beta-L-Fucp-(1->3)-D-Galp is a glycosylgalactose consisting of beta-L-fucopyranose and D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-L-fucose and a D-galactopyranose.
102438750	2.4904785 7.215852 0.5226135 -5.5424976 -1.7623434 -6.717596 -3.9025774 2.1225185 -7.27334 5.646262 8.67916 -6.4442215 3.0099964 2.6091857 1.9693487 -3.2848363 3.3996007 5.005891 -11.018377 3.3490915 -2.825762 -2.5823686 -0.04643646 -9.173551 -4.558666 6.313056 2.3492913 11.399702 -5.30596 -5.408801 -0.8363234 -4.97382 -2.1531932 5.707824 10.29618 7.010917 -1.5298268 8.876191 -1.4440536 5.9601674 -0.2065678 -6.7922573 -0.77153015 -1.2927954 -8.602131 1.4852208 -0.95965743 1.4264088 -2.460348 4.318479 6.7408113 4.240542 5.8121037 5.3271284 2.7453747 -4.4041624 -1.3529557 0.8729335 1.0791798 -4.674829 -0.014872551 -8.961523 -0.771936 10.219632 2.9275684 -0.6986278 1.6408019 0.81703204 4.59599 -7.8179474 4.131393 0.34981212 -4.466329 2.5763485 -0.98324776 1.4828262 -4.584891 6.86683 2.5547273 2.378103 -3.9708838 -1.0416044 1.7361948 8.593952 1.9970039 -1.1630356 -1.8162642 0.48071286 9.180004 -6.607825 2.0297313 3.1923645 6.828369 -1.5012045 -1.0322083 -0.11488888 -0.39013293 0.40956143 1.6647701 3.0732296 4.3653045 0.76532245 -5.103252 -1.8684639 -6.208856 5.1419787 -2.0245924 0.8108101 3.78965 7.6871023 -5.9679117 1.2111635 -10.305508 -4.043895 -0.6341864 1.4004791 -5.542853 5.259355 4.5904236 8.738822 11.671984 1.4189079 -0.12188077 0.76851404 7.3556256 -16.285019 8.412928 11.183403 -4.364686 7.010583 8.793339 -6.3617654 -3.468212 1.5568515 6.6222477 -4.250866 3.1181977 1.6067768 11.746939 2.3749735 -3.8150558 0.8210386 3.241083 5.2514796 8.706455 -13.491208 -4.427806 8.0536785 -6.691309 -0.42545792 0.13369045 -2.3170538 -8.964286 2.487288 -2.9098704 2.3339143 1.3648298 9.077042 13.06933 -2.3847566 -9.432183 5.5093546 -1.7570531 -5.3524585 6.7461696 0.74592423 3.8926816 8.294606 -3.5806406 5.032911 0.85851747 7.8675 -1.0336437 2.5855181 -1.7827079 1.4509277 12.536032 4.0907855 -7.086917 -6.4662895 1.1496439 1.7715678 -6.3401217 0.109762974 6.937185 3.3848023 -4.866408 -1.5242717 4.581489 7.1101627 3.6602726 10.363598 0.987461 -2.4666438 1.4975749 5.1033325 6.0217814 4.173366 5.791795 1.0509936 -2.0645423 1.3755609 2.4837635 1.0353041 3.545865 -4.835555 0.8622954 -4.0672436 2.9282098 -1.9385419 -2.5639956 2.1330009 5.5166593 -9.19871 3.3316422 -2.7141156 -1.7188805 -5.4469404 6.25801 -3.593083 -2.8173301 7.3051543 -4.4187627 4.7618237 -14.641157 3.0806093 -6.969953 1.2139031 -5.0725393 5.740279 4.0472994 1.7457621 -1.5547191 -5.094328 2.7325983 -0.691372 9.305494 -2.726015 -7.646222 -5.2996507 -2.461523 -1.7460276 1.5533257 -2.644866 0.8997036 3.357984 -1.2939157 -1.5320882 -4.3789086 8.240475 7.8864264 1.6155623 -2.2346983 2.177877 3.7422752 -4.427336 8.741567 -2.2049372 -7.7221937 -4.18295 3.805113 -5.174821 -3.144014 -3.6015162 2.7335618 1.8056797 6.3959513 -3.9342396 6.847042 -3.3280463 -5.172277 -1.9128834 0.80950046 2.985618 -0.44784227 11.26723 -0.9827552 0.5924245 5.5710607 -4.9174066 -6.3908486 4.62753 -2.0621903 1.0043194 7.534977 5.422867 -0.04497148 -2.5632777 7.4620566 5.8213487 5.228133 1.2252798 5.144482 -1.6124607 2.0990045 -2.5966313 2.5582552 0.75335336 3.0116122 2.2296293	(9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11S-stereoisomer). It derives from an alpha-linolenic acid. It is a conjugate acid of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoate.
90658168	-2.4880404 9.817459 6.0241203 -0.23283732 0.6928247 -24.87001 2.1704817 -1.0797875 15.204426 4.716496 -1.9379869 -7.278238 -13.030243 10.607907 6.5680737 -3.3956938 6.6560864 -9.887818 -30.15897 14.004273 -6.5532446 -17.215788 -13.145661 -5.837288 -11.90182 3.2577682 2.0627735 6.5063343 2.4767385 -6.3307743 2.4576056 -1.5522487 4.2436438 10.81214 22.017979 -0.6899851 -6.0757737 11.549442 2.7254438 -0.40121233 -14.906202 3.5179496 -2.5902386 1.9198415 -3.4193246 1.4001864 -1.0080214 8.820568 -1.0207639 25.901966 7.983755 -3.673389 11.398115 0.2342702 17.63473 0.74765944 -4.897984 10.995319 -4.168746 -2.3543057 4.1898894 -9.397835 0.5222283 6.244135 -6.5269284 -1.3164636 3.7288258 5.389674 -2.2774339 -10.573619 0.83978117 6.347349 -9.732069 5.6190963 1.1580257 -8.065916 -18.955492 14.784612 -2.5858324 2.182313 -8.830863 -8.907954 -6.1667156 2.9336631 5.8054676 -1.46602 12.135483 2.966114 8.260265 -4.8317156 -0.51280326 -1.5041487 -0.8172568 1.9673647 -0.6932199 -6.752303 9.844425 5.3071566 -0.0025308132 -4.4087944 10.991452 -0.6114972 -16.560558 -0.25783196 11.73634 6.114712 -0.042851374 3.692869 2.5700142 3.9170718 -8.285679 7.821206 7.189632 -3.7243354 18.236713 -11.974583 -5.855388 5.419929 12.649113 9.575223 12.336237 3.855114 -15.465396 -4.107588 6.0052223 -23.456682 17.839315 9.2386055 -15.829934 9.260955 -0.9219233 4.3475637 -13.1002245 17.86689 26.705837 6.0872445 7.7960954 -4.135938 17.150816 16.327322 -11.207178 0.78422207 5.804947 4.2302437 27.094557 -7.489123 -10.654126 18.882975 -15.627895 3.870298 12.305571 4.8165298 -11.602487 4.0991025 -0.843941 8.423713 22.064398 11.8612175 22.905735 -5.4373493 -20.985052 1.8367972 -9.252114 -0.92340964 7.0327516 -2.9034297 35.164318 8.067155 -10.90745 -0.2929331 9.278638 13.364644 9.847157 -4.101232 -3.7722344 2.2209895 14.192253 13.543462 -2.972204 -0.8955023 -13.778738 2.564127 -12.0637665 -0.18547256 1.5354542 -5.412573 5.726157 -11.011427 3.4022534 -1.7636251 7.7694664 6.8060265 2.0862408 8.642292 0.26321945 10.171211 1.7767879 1.2447174 2.1351318 2.4324012 2.3830998 -0.8955709 7.107373 15.879675 6.835488 -1.4047881 -4.434043 0.83376646 -0.30640954 10.579912 3.0787356 -2.2716112 -10.473217 -5.1274614 -6.7119226 9.327943 -2.4024622 1.4668994 6.0556693 -8.774692 -3.3831182 -3.245485 0.6513078 11.573183 -4.0344377 -12.695409 -11.935455 2.5881672 6.7754493 4.350751 0.945794 2.8111446 4.4544764 3.4566832 -3.6393893 0.88610315 14.491717 -0.41849142 -16.391571 -7.3578224 -5.4520936 -3.6820247 -1.882404 -1.6489552 10.933016 4.062704 1.2182295 -8.467201 -2.5988963 -2.3634725 4.087314 4.0392346 -8.722281 6.803854 9.877226 11.085108 -0.3289131 -18.271748 -8.8661995 4.5560207 -9.795062 -7.347458 4.128767 -0.13038634 2.2849336 -5.4614425 9.894453 5.1410804 11.13082 -1.5348525 1.0955771 1.257065 0.30865842 0.7726083 18.977034 18.879276 -0.89349437 -8.323855 8.359846 7.279812 2.0461228 -4.552158 1.823368 -0.8914014 12.16253 -10.595815 -7.9014516 -5.8552737 15.222066 5.0820475 4.0686297 -6.101291 21.11413 -1.3341025 5.634375 -16.540491 -1.9735754 -4.9458914 10.273562 4.754693	Selaginose is a glycosyl glycoside derivative that is alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranose in which the anomeric hydroxy group has been glycosylated by an alpha-D-glucopyranosyl group. It is a trisaccharide and a glycosyl glycoside.
25203332	0.36044216 2.4265954 -1.6211729 -0.76346964 -1.9928036 -2.6939566 -2.231095 1.9902663 0.37622952 2.8320086 1.9510607 -3.4036224 0.19386351 3.7205055 0.062089592 -2.4549491 1.4779568 -0.64609516 -3.990893 1.591673 -2.2965217 -4.4905405 -3.609499 -1.6016986 -1.4605148 1.2720754 0.92931277 3.9002206 -0.388165 -3.5197809 -1.0300069 -3.0825822 0.7635524 2.9854326 2.174994 1.8007145 0.2164562 2.0076144 -0.6686555 2.2753017 -1.1923988 0.6254942 2.0422838 -1.4876517 -1.35042 -1.8121715 0.19163169 -0.88627285 -0.41336545 1.9458705 3.729956 -0.899114 2.4253914 2.4813128 1.5898851 0.4811765 0.5844109 -2.0603247 -0.5455804 0.014261767 1.9285045 -1.3491129 -1.9201562 1.2370573 -0.524891 0.06767514 2.1960683 3.183531 1.1847504 -0.8599497 0.9652014 0.2202449 -2.786971 -0.8213355 0.009269685 -1.578962 -2.118393 3.4172726 1.4263873 2.4899914 -0.24605209 -2.8375988 1.3691229 1.6593628 0.8390587 -1.1540941 0.5998882 0.1501295 2.743309 -1.9367359 -1.1160889 1.6358652 0.56411487 0.36532468 -2.5866797 1.5928618 1.765255 0.8286243 -0.8494575 -1.3326752 -0.31756508 -3.2400448 -3.9468133 -1.053338 1.1095693 0.552162 0.63626194 -2.8258405 0.24655187 1.1229475 -2.3011136 0.04939367 -2.7839072 -1.1674277 2.2466066 -0.113030255 0.46697098 -1.832406 2.0225444 1.9023247 2.8210766 -0.9754831 -2.6320264 -1.9856389 1.5440204 -4.11551 3.9578018 1.4817181 -0.52183473 2.431741 3.0817769 0.2820655 -2.151502 0.69941646 3.778758 1.2552408 1.8224552 1.1530578 3.7181482 3.455288 -0.011586845 -0.8192132 -1.2600967 2.6106772 3.470501 -2.6023235 -0.46300942 1.7419811 -1.5977225 -0.537887 0.740137 -0.8425991 -6.3462543 -0.0190071 0.13988352 -0.88999254 4.3431635 1.5247889 1.6794233 -2.1708293 -2.9928412 2.0452058 -1.4209146 -2.784426 1.5045699 -1.9161011 3.791906 2.0305462 -3.9076822 -0.97662264 0.01750815 1.6306479 1.9140832 0.28311887 -0.14399037 -1.5362921 1.6612841 2.6944304 0.9624022 0.5047291 1.1510444 1.2039114 -3.8537896 -1.3459581 0.74222314 -1.1184494 -3.1827536 2.1749246 1.6332632 1.1091475 2.3182697 2.3333519 0.48811752 0.37011638 -2.2625196 0.69312143 2.4501123 0.20672932 0.1435697 0.050317004 -2.9089746 -2.7325757 0.44469094 4.5489264 -0.58252406 0.36717933 1.4964293 -1.9819888 1.8278791 1.7438282 0.515202 1.1026924 1.1012504 -2.117167 1.213834 -0.46452355 -1.7824863 -1.3713841 -0.22789851 -0.78165984 0.7413018 -2.5201285 -2.0813456 1.7551756 -3.3257 -2.6493292 1.2108196 -0.39136302 -1.3017085 -1.5647491 0.9229721 1.727064 0.9700301 -2.2931259 1.4312727 0.059797615 2.701939 -1.5499828 -0.29421377 -2.0249026 -0.48051205 -0.95949304 -3.141592 0.048867814 0.61723256 -2.759921 0.96386164 0.77047354 -2.2843084 -2.2174125 3.790305 2.1753078 -1.9523579 1.177875 0.001761809 1.2220118 2.761531 -1.4863777 -0.5543176 -1.8817065 -0.16792575 -2.200134 -0.9892088 0.6337458 -1.8964039 0.7286738 0.90421563 -0.74925005 0.8355954 0.29420087 -0.31758127 0.5894319 1.9416366 2.1986597 1.8001258 -0.7694782 1.5945953 1.4314046 0.016250253 -0.87338036 -4.1880956 -0.5497707 -0.73944575 0.9565582 3.0975423 -1.758748 -1.7193558 0.7170608 2.4765563 -0.12331259 1.8029289 0.6755653 4.077471 -0.22423774 -0.62648094 -4.0060883 1.9658368 -0.9956596 -0.037877172 3.47926	4-carboxylatomethyl-3-methylbut-2-en-1,4-olide(1-) is a monocarboxylic acid anion that is the conjugate base of 4-carboxymethyl-3-methylbut-2-en-1,4-olide; major species at pH 7.3. It is a conjugate base of a 4-carboxymethyl-3-methylbut-2-en-1,4-olide.
45266575	7.133996 18.534645 5.830876 -7.6756625 4.70384 -23.8346 -4.483383 14.904525 6.056405 13.596512 17.765482 -12.414286 -1.2941841 7.7862697 6.790567 -10.989001 5.1524096 -2.6967955 -30.245245 10.696081 -19.643764 -18.07691 -18.83291 -15.872338 -16.92988 5.582275 5.026965 17.89867 -7.5949545 -15.194926 -1.4427475 -1.7667136 2.7666154 14.527957 18.979395 8.060317 4.4166865 16.866379 1.3134285 3.93603 -12.058462 1.3023045 -4.1716805 -9.19984 -15.5215845 1.6698953 8.21486 -0.9433028 -3.53106 6.8867817 22.619368 -3.1060405 13.07219 10.780366 18.50569 -4.448157 2.651636 -2.4696302 -9.4806795 -12.696088 6.5125136 -9.720982 9.08549 12.326317 -5.167399 0.41729477 8.581503 1.2908711 5.323701 1.537273 1.6069404 8.397241 -20.924816 6.502467 -2.5734773 1.8653601 -19.99088 6.5694213 6.428958 4.903618 -8.767792 -10.975022 -2.7194452 7.0662813 3.4577184 -3.1519933 11.292711 7.184758 14.091912 -7.297287 -4.9715657 -1.5091493 6.228173 3.9721813 -8.512192 0.2553723 16.092966 -2.263087 5.166345 1.7779729 10.113479 7.0796156 -10.134092 -1.7815126 -2.4777632 -3.2453642 0.3751487 -3.0031407 7.8277054 20.486235 -17.945618 -5.226309 -12.339664 -3.209717 15.092471 -0.83608776 -3.0188422 0.9686054 13.806569 12.877014 18.135744 -3.221555 -21.498253 -0.10072386 11.247916 -23.267242 28.746992 15.400383 -2.4437928 20.287333 11.387678 1.1121242 -18.618883 19.01434 24.050592 2.334971 7.1101046 -0.20429415 27.217422 16.770445 -0.44963357 -6.6708393 3.0907977 17.147148 26.006557 -23.558058 -4.0864706 24.917809 -21.554773 2.2275357 12.870154 1.5191568 -22.794619 2.109926 -3.342722 3.4943733 17.047522 19.665878 22.144842 -11.585124 -14.025276 3.00852 -18.999327 -11.530008 8.596772 -12.151463 25.881443 12.403768 -19.631447 -1.4651219 7.189719 13.270722 10.664034 -6.1170816 0.7263119 -7.81553 23.079182 11.053673 1.8136276 -5.461808 1.4001496 -0.87988 -8.509325 -3.2431605 10.572783 0.1973323 -4.35989 -2.7859147 2.4688537 -1.8882304 14.599606 12.439888 3.854162 -3.0050921 -6.781519 4.215218 4.392211 -4.7437873 -3.1761131 -0.9944139 -8.240564 -9.933512 10.433874 18.206865 1.7164927 4.274576 3.898981 -3.4363241 13.466827 13.170808 1.4669385 3.066 -0.2975466 3.560092 0.369707 10.907397 -2.9193506 7.140749 12.172064 0.9035041 -1.6551799 -7.335835 -9.621469 6.8455787 -14.963062 -9.495042 -2.96792 0.59275556 1.3370606 -2.1290438 -1.6915967 13.864281 -6.161919 -7.259115 2.2738621 1.7093687 15.955851 -6.002981 -2.8926373 -5.7266874 8.191509 1.5457214 -1.4842582 -7.341271 11.693146 -0.91425645 3.172813 -5.3591876 -3.9158835 -1.2513573 13.093915 7.356191 6.3160343 -0.062532544 -2.8535385 7.9335814 4.4951468 -18.408686 -3.6606843 -4.088795 -1.7583205 -9.020948 -3.203895 -2.7167892 5.7133284 -2.5032244 5.7199783 5.9215374 9.771568 -6.181274 -0.16586897 5.818881 15.08474 0.7900676 21.7315 3.718259 -0.11677542 -11.49267 0.311486 4.371758 0.86084 -5.1098228 -9.563201 0.38788712 12.770374 -9.472061 -0.5299003 -6.9179883 7.782371 -4.4558916 17.853758 0.78685194 14.449986 -6.124702 3.1509116 -17.407188 -3.8447096 9.529202 6.2158275 7.17858	3-methylbut-2-enoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 3-methylbut-2-enoyl-CoA.
5086465	0.4562077 0.46943206 0.8955345 -1.0313072 -0.8645371 -2.6680698 0.23581308 0.913236 -0.6862986 1.2522471 0.79407436 -0.89417064 0.103905596 -0.8564759 -0.95038795 -1.4151206 -0.14185113 -0.12836331 -0.9573681 1.381576 -2.3070893 -1.3389306 -2.0255027 -2.1508615 -0.44498885 1.3469238 0.84435004 1.0708141 -0.23320663 -1.6365507 -1.5743891 -1.7127577 0.316448 1.6751556 1.0786283 0.4591955 -0.0906388 2.2479901 -0.20882843 2.8079457 -1.1678984 -0.8334629 -0.102727145 0.42505598 -1.323025 0.7580036 -0.1348408 0.281377 -1.0882077 0.21604255 1.3724277 0.25324145 0.6985319 1.7280332 1.1710377 0.18108839 0.6718021 -0.43430328 -0.6083036 -0.15047377 0.5807998 -0.32055074 0.63648385 0.64119583 -0.90794003 0.5968437 0.44008106 -0.25899595 0.7395468 -0.4802113 0.88345814 1.1878936 -2.096849 -1.1060469 -1.3343517 -0.7331026 -1.0179713 -0.76601213 -0.43909657 0.3739975 -0.3657657 -1.7322124 -1.244892 0.6202999 0.7205912 -0.4428896 -0.29399347 1.9284351 -0.9213131 0.960809 -0.70634115 1.3265771 -0.91982365 0.97871405 -1.1211375 0.48085207 0.29931632 -0.6090065 -0.050201893 -0.0724882 1.2737387 0.31144017 -0.69934356 -0.6426892 -1.5263822 -0.64220864 0.22403248 -0.21714255 0.20218575 1.2440149 0.2944399 -0.2284711 -1.4955552 0.11152661 0.47918457 -0.4064235 1.4815224 -0.24134138 0.47729605 0.7213869 1.734597 -0.7944196 -0.97350127 -0.3827711 -0.6386777 -1.2082337 1.2613922 1.1306555 0.6291954 0.380768 1.3762901 -0.7072906 -1.5547786 0.87826115 1.1678017 0.37475705 0.40102854 -0.48607785 3.346708 0.019461498 -0.854189 -0.10230014 0.73604953 1.7822266 2.0970335 -1.7654916 -0.35244948 1.4660907 -0.49882162 0.825779 -0.16851485 0.56018174 -1.6705878 -0.38504136 0.13989887 -0.09184385 2.0669563 0.6082907 1.3567649 0.12863612 -2.0473123 0.17994826 -0.63272417 -1.2363608 0.33126754 -2.1770902 1.2368332 0.80510074 -1.0698667 0.6070874 0.08674343 0.36701092 0.5824477 0.043600805 0.036351465 -0.45787144 2.1403577 1.6624122 0.060693175 -1.6640394 1.78081 -0.5604965 -0.28429288 0.7879573 1.2114725 -0.46110514 -1.0090934 0.519313 0.5019511 0.9475359 2.6235752 2.0567927 -0.34825242 -0.059347674 -2.2625422 0.8153249 1.3921238 1.0760479 0.39542645 -0.5098256 -2.0631602 -0.33983117 1.4756674 2.2822244 -0.71622956 -0.8491201 0.7882521 0.66373485 0.29353687 1.224764 -0.24646446 -0.21283937 -0.39842844 -0.25927687 1.8606523 -0.14399219 -1.8451868 -1.1429224 0.80957484 0.35558006 0.30533 0.81289595 -1.123193 1.3312967 -2.5633562 -0.94466424 -0.65640485 0.76930517 -1.3761812 0.22704609 -0.44645947 0.11730391 -1.7130802 -0.48281842 1.1342537 0.120125815 1.6377684 -0.6341661 -0.5870522 0.4179315 1.7784895 -0.20778993 -0.875797 -0.64789873 1.0058312 -1.0999311 -0.09480037 0.5404427 -1.2212089 -0.045041487 2.0272546 1.098493 -0.22142705 1.3005965 -0.34003592 0.38491097 0.9974369 -1.9286752 0.37734255 -0.59525824 0.29933587 -1.4887246 0.5419191 -0.8390626 0.09377374 0.65292656 0.94016653 0.44490406 1.4738626 -0.9307872 -1.0487893 0.8930992 2.8874972 1.5152035 0.9130811 0.035755724 0.7220753 -0.43909627 -1.8384829 -0.48672873 -0.5971569 -0.1289028 -1.2760619 -1.485549 1.493494 -0.8944817 0.46577626 -0.24957667 0.5751469 -0.6391613 3.7114975 -0.59765786 1.2778091 -1.0693419 -1.0239056 -2.078508 -1.0621442 0.1678274 2.721778 1.2381821	Thioglycolate(1-) is a monocarboxylic acid anion. It derives from a glycolate. It is a conjugate base of a thioglycolic acid. It is a conjugate acid of a thioglycolate(2-).
14605548	6.377782 7.1983137 -0.19617105 -2.1208284 -6.9352746 -6.6704183 -3.261926 -3.228641 3.5556579 6.2163553 6.5131845 -4.2105193 -2.236394 8.871486 0.7065819 1.480655 14.970416 -0.77251965 -8.831984 4.849333 -1.9001313 -10.677967 -8.698928 0.94467723 -6.606394 -0.030713215 -0.33722275 9.794398 0.38523716 -3.1879666 1.9624033 -0.31947178 -0.35837072 6.9595838 9.972731 -1.2454331 -1.9491322 5.399101 -2.6343591 0.18198809 -6.7114253 3.326231 12.110629 -3.2318387 -1.1767929 -2.9041057 -0.6491988 -0.5730823 -4.831975 1.7011267 8.037523 -3.8762774 3.138959 2.3636508 1.9073294 11.76047 -2.6364405 8.739964 -0.69006526 -0.91035324 8.637357 -6.335191 -5.705649 14.185573 -3.826965 -3.0039842 4.5835443 4.8185267 1.927222 -1.864422 -3.7281895 0.9652241 -7.243118 -1.7382793 4.7179866 -3.77914 -1.6364691 10.740446 4.8449397 6.4982076 -3.4156375 -3.273616 -0.732813 10.199095 2.6945782 -6.7156496 2.68567 -3.659657 10.081865 -3.3922548 4.6527576 -0.43919498 -6.6042557 2.7195027 -5.9218764 4.359241 1.4888077 1.9854785 -6.2302885 -2.1738923 4.8924065 -8.986998 -9.169526 0.7293576 7.6998625 5.429004 -5.3378687 -6.537975 -4.0567327 8.413615 -6.2504435 4.675255 5.7914677 -0.6854803 9.195598 -5.4806757 -2.0769117 -2.8041189 7.683846 6.162024 0.7513844 2.5292034 -5.4632277 -2.705759 9.322386 -9.0908165 8.021401 3.2876463 -3.1971877 7.2681284 -1.2251453 1.4449633 -11.266597 3.3327045 13.855141 3.8154569 4.7392044 2.7008474 10.076512 7.108208 -2.8453562 -1.8195497 2.1030662 4.3280888 2.850174 -5.7110505 -8.575587 5.764444 -3.6740887 -2.1923318 -3.9744442 0.588546 -6.880647 3.5337777 4.759281 0.0038308054 6.2884917 4.4242187 4.5467896 -4.0685954 -5.263567 1.5066386 -4.3218775 -1.8801522 -9.331777 -0.87659335 14.178459 3.0160084 -7.456615 -6.1230507 -1.4006889 5.8585234 3.0621002 -2.0201397 -3.1268299 -2.4153428 1.9545779 5.7561502 -1.2327325 5.4162617 -5.6556334 2.7806706 -9.374573 -0.0718999 4.256426 -0.36867377 -6.595781 1.8293068 4.2695284 0.1388501 8.729334 4.5644164 4.919499 -5.071924 2.4175892 2.0320644 10.763858 -1.2562594 2.7709045 3.6312852 2.0016785 1.3892157 3.7851052 9.0669 3.8229926 1.7482334 6.2537584 -1.6600106 4.3278174 5.6897073 2.2681088 -0.53704697 -4.1318603 -7.8147593 5.046198 2.07674 -0.33741313 -4.3300743 1.9182788 4.0136175 4.221307 -5.558423 -3.036871 1.1479932 -2.734268 -8.764545 -2.9113774 1.0173273 1.2541028 5.811877 0.7600682 1.3355811 4.216319 -1.60724 1.0049754 4.088829 2.048443 0.03150189 -4.558113 -10.15068 -3.3238544 -2.158373 -8.08747 2.277401 -5.034455 -4.9291286 -0.9572716 3.8580825 -4.0249934 -6.0107656 4.5412483 1.8015919 -4.4727693 3.2686646 1.9030852 8.219904 5.6733713 -4.2390347 1.8843874 0.0924184 -8.718049 -1.5953746 -3.3477333 -0.20867968 -5.25165 -6.212989 3.9345446 -1.0992444 4.772022 -3.5350194 0.59986186 -0.19424301 -3.285544 10.458357 5.3144927 0.82465756 -2.2065647 3.6896446 -4.4165354 -4.488495 -12.031956 -3.965984 -2.6595237 1.8726857 -0.4979704 -6.2151523 -10.870928 -0.5373333 8.864538 2.7143717 5.434839 -4.994229 14.39114 4.693323 -3.7589364 -12.101485 3.7902849 -5.247906 3.9190643 7.5305257	Gibberellin A29 is a C19-gibberellin, initially identified in Pharbitis nil. It differs from gibberellin A1 in lacking a beta-OH at C-2 but possessing one at C-3 (gibbane numberings). It has a role as a plant metabolite. It is a C19-gibberellin, a lactone and a gibberellin monocarboxylic acid.
10038289	-3.9752054 2.2218199 -3.5066574 0.2277224 -2.38814 -5.150248 -3.1233184 0.58170086 -0.8509336 1.9417825 1.6101191 -6.376361 -0.716423 6.793882 -0.1970279 -2.0982635 2.0229893 0.73496896 -6.8524966 2.5961998 -4.8252325 -1.5526838 -3.37083 -3.6163871 -1.7238357 -0.76080066 -0.2409175 7.65134 -2.2825017 -4.245065 0.91435236 -4.5201263 0.7818589 2.5438159 3.447727 2.104201 1.9061271 -1.5786593 -3.7948353 0.9470296 -1.1042025 1.8945451 1.0880677 -3.436943 -4.6758175 -5.3145595 4.8083434 -0.35884354 2.008938 3.182087 5.8275623 -0.8185967 2.5645022 2.5656538 -2.719652 -1.2021234 -0.89492434 -2.4376664 -2.7383442 -0.67792374 -0.44873407 -1.7459289 -0.87055504 4.8589554 -0.7123936 0.5795692 2.8327007 3.0558383 0.9385976 1.8325272 -2.4766464 2.0233715 -3.714925 -0.6772414 0.6497318 -2.3336706 -3.5126078 7.9697733 3.657722 6.2358937 1.9052582 -1.480205 1.6343342 3.1061149 -1.1418046 -1.6815147 3.9981508 -2.6766276 8.419315 -4.6430225 -1.0687202 -3.6879656 0.3511487 0.1486963 -2.5336964 3.789415 0.07828583 3.2281678 -2.7066698 -0.2497944 -2.1618648 -3.2416444 -5.4218216 -0.028549299 3.8312392 1.4887418 1.4869714 -2.7857735 -1.4114226 3.0610127 -1.3794795 -4.789563 -6.3793855 -3.5812354 6.0356426 -1.9637613 2.395931 1.6929789 3.0374956 4.2082176 -0.4110944 -0.43638083 -4.6855435 0.11473392 5.9405503 -6.853682 6.7996707 4.629392 0.7798053 2.8096352 6.0932918 -1.0553194 -6.518553 2.708304 6.29581 1.2905997 1.1381141 0.17954367 1.6379794 3.96619 -2.366482 -0.67554057 -1.5578791 2.9667733 7.8945775 -2.9762475 -1.0996673 2.5993235 -4.6057 -1.3417231 5.216788 -5.285325 -12.749415 2.8437533 -0.83618253 -2.9355283 3.950457 1.177196 2.5201492 -5.530784 -2.2940092 0.86223423 -6.617029 -3.0956469 2.156604 -2.0719647 10.166569 4.1643305 -3.0444727 -4.9193316 -0.24896029 3.3355358 6.250282 -0.108346775 -0.92711747 -5.677721 3.6882246 4.730937 -5.962076 0.29941234 3.238144 0.9329387 -3.8702524 -2.647967 3.9182396 -2.1586025 -2.484258 5.5348206 0.5990377 0.84011155 3.8786464 -0.14561766 1.0394478 -1.8118626 -1.470364 -0.08798094 1.9761084 1.4907985 0.72968227 2.645441 -0.044763736 -6.330514 0.92857623 3.8667405 1.0657164 1.784573 2.560971 -4.818999 1.8559813 0.9095207 2.4679663 0.6765896 1.4994102 0.97765225 0.8339896 3.055441 -0.20338678 1.2222055 -1.9666517 -1.9322469 2.3508813 -9.527374 -4.1601887 -1.087616 -7.147665 -1.0473146 2.4272442 -1.8597214 -2.1133986 -1.0177852 2.8020012 4.7889576 2.5305212 -0.20361596 0.40945208 -1.7397233 0.48305058 -0.187118 0.1875113 -1.4255277 -2.1392899 -4.382634 -2.6424074 0.5897648 0.95966285 -2.1483202 0.8492733 -0.4799289 -4.2230783 -0.7064612 5.3135796 5.794621 0.7616126 0.06322743 -3.8227837 1.7656358 3.1806748 -3.6118786 -0.1716119 -1.9158776 -1.4202338 -2.0269952 -5.8170786 0.46811068 -4.74647 -0.0043675303 -0.6794065 1.1155645 1.720843 4.484805 2.4727876 -6.2602267 -1.3132051 5.6612253 7.564384 -2.734414 2.5616097 4.274738 -2.3233297 -2.9767437 -9.599947 -2.7512684 -5.8519025 6.863791 5.2126575 -2.3606708 -0.76143885 0.20197827 5.9486136 0.43734857 0.6708124 -0.8911246 9.02575 -3.6689527 -0.35533458 -6.591519 1.0332042 -0.8442398 -1.8099962 4.3035793	Bassiatin is a member of the class of morpholines that is morpholine-2,5-dione substituted by a benzyl, isopropyl and a methyl group at positions 3, 6 and 4 respectively. It is isolated from the culture broth of the fungus Beauveria bassiana and acts as a platelet aggregation inhibitor. It has a role as a metabolite, an antimicrobial agent and a platelet aggregation inhibitor. It is a member of morpholines and a diketone.
42626451	3.6442041 20.47084 4.967623 -6.1785994 -7.199925 -46.757324 -5.5297494 -4.190217 30.927767 16.859764 10.118035 -19.847906 -24.138683 37.52594 16.922554 -4.789213 28.348333 -19.872004 -65.76173 31.293114 -17.96478 -44.559067 -32.54603 -9.323556 -34.432636 5.2559533 0.46813142 37.671173 3.713909 -19.164808 12.705322 -3.5744867 1.7128584 27.727386 54.58338 -3.3724318 -12.274553 28.073923 -5.95817 -3.7918124 -32.46622 14.247236 11.503354 -5.498604 -8.863044 -9.2966175 0.70599616 11.161184 -3.174367 51.533913 25.504986 -17.345837 27.836569 3.1321974 33.82126 12.798853 -9.775405 28.185303 -13.698883 -6.3929467 16.690468 -28.785213 -5.0601068 35.28849 -17.014606 -8.685022 15.425588 15.1309595 4.8097143 -21.090906 -10.225461 11.427685 -30.303165 10.475349 7.141884 -20.04564 -40.129654 43.25636 5.337586 16.53991 -25.634596 -15.302322 -10.040085 16.812342 14.761278 -13.735108 21.481924 -3.4798427 35.515724 -14.729613 0.80389374 -3.9503746 -5.579468 5.8101377 -7.4753466 -3.6027336 17.28294 10.933434 -3.7761927 -13.145645 23.024925 -17.358223 -36.09117 0.21293882 28.564735 19.700565 -8.197468 -14.72557 -3.5696254 22.029305 -25.180199 17.978012 9.5024185 -4.860597 42.924534 -24.634111 -10.50792 8.926807 32.237244 26.046368 25.61898 13.081402 -27.767202 -9.592542 25.494213 -64.55798 48.60732 22.648294 -32.60711 25.629843 3.6673498 5.890437 -39.417007 39.113026 57.837482 17.452675 16.952505 -0.9116516 41.743023 40.884182 -26.257002 -0.723987 5.4011226 11.789227 48.183037 -27.041306 -24.22232 40.69204 -33.94095 2.532012 12.16949 6.829027 -29.13386 13.12528 5.2174563 12.507177 44.304752 29.126194 51.69048 -16.92583 -46.863194 5.0250726 -22.590843 -7.004474 -1.100599 -4.7497225 74.49724 21.858873 -33.914722 -7.344182 22.423616 36.156563 15.435758 -2.4003453 -12.636856 -4.2000484 22.967922 33.52834 -12.919108 -3.9427838 -28.415787 12.108577 -32.142803 -2.101768 9.748772 -7.6266956 -0.9645488 -12.645155 11.785871 1.9269958 20.699375 19.369986 10.213728 7.784038 9.911666 13.552385 13.829885 -1.2126813 7.7826486 11.135241 6.595925 1.2076229 18.335472 43.77152 17.824526 4.260448 2.6040015 0.18362729 3.0880675 25.188553 3.5031586 -11.19358 -27.214369 -20.908867 -11.4488 21.477053 -0.5841376 -1.5833573 9.683875 -10.2477045 2.8225913 -13.714575 -6.905214 20.120531 -9.84541 -32.093773 -24.3217 10.277111 12.862017 17.13008 3.7018974 9.811977 12.546364 -3.0383 0.7363689 7.027497 30.37593 -1.2807635 -34.385265 -25.568253 -15.996206 -1.8182865 -7.128568 -0.63146913 13.170042 3.2334514 3.2450185 -8.033371 -12.26794 -15.150255 8.50273 8.9228945 -17.08712 12.704369 14.108901 29.127642 6.0531216 -38.033287 -10.31433 10.925253 -27.15977 -10.565898 -1.8934082 -2.349683 1.2309871 -15.371006 14.985801 10.17963 26.231508 -5.432356 5.0356216 -6.5784903 -3.4677048 14.4950485 44.75393 26.586958 -2.9773939 -11.147847 11.089851 6.0571985 -14.399018 -12.118532 -0.1621407 7.2773123 21.668499 -25.363785 -28.309427 -12.0061865 36.696423 10.86419 15.170603 -11.372176 56.713642 -2.4276981 3.947717 -50.13282 -4.459181 -14.8678 16.815018 17.92554	Stichloroside C1 is a pentacyclic triterpenoid, a glycoside and a carbohydrate derivative. It has a role as an antifungal agent. It derives from a hydride of a lanostane.
52940250	10.4397545 9.574789 3.0275054 -10.558507 -9.715068 -14.910807 -12.904183 1.6519933 -12.23334 15.009314 22.438984 -8.492558 15.57982 3.6280236 8.135714 -12.198164 12.516337 -0.10767308 -19.791542 5.0875487 1.22233 -10.088365 -5.2554135 -14.35483 -13.857706 -0.43096134 16.103844 25.269382 -6.715864 -14.783571 -5.714691 0.8491869 -3.9109082 6.1532664 21.593153 9.638826 6.214365 0.64411914 8.123839 5.4047365 6.967225 0.7847056 0.88899374 -4.3239074 -1.9988534 8.477767 -2.9088206 -2.3281112 -2.5160313 -4.7097 13.550367 3.8842478 0.14295824 6.933886 1.697877 -0.028381288 -7.617117 3.0915122 4.36767 -7.9193797 8.601378 -2.340605 -1.8968729 11.612291 -6.0898128 7.700986 6.168594 1.1493853 10.713093 -11.076794 15.961049 2.8147438 -20.58862 -1.7353233 -8.313559 -3.468844 -18.410957 8.99512 7.270781 9.488807 -7.517293 -0.017469004 -1.5374002 16.937897 2.4140213 -4.4680114 -11.322113 -6.7174473 8.604116 -1.3302169 1.7165606 1.6351736 10.02779 6.892393 -3.5507689 -0.26470834 2.3897815 -4.3400164 -6.2637315 -1.1497322 10.19816 -5.4305663 -8.439142 -3.7341537 -4.147823 8.063414 -5.3420506 -0.95491666 5.3262687 4.9877405 -0.8395519 2.5557697 -18.39323 -12.663508 -0.6542505 -6.424571 -7.9093766 15.319456 7.2508936 16.107586 11.551102 -4.8699207 17.63575 1.0499716 7.813861 -18.449358 13.111078 10.375842 -4.869076 9.778907 3.4880795 -2.732813 -15.784155 9.1201515 9.87096 -6.265129 -2.9466367 -3.2259915 23.336096 12.473047 -1.2900853 0.7599201 2.5190454 8.93427 11.27053 -31.008112 -9.842966 7.912057 -6.197907 -5.6732664 -10.150878 -1.5203636 -13.02897 8.926662 12.452818 -8.595561 -3.738394 11.309475 18.051392 -6.2230835 -15.206942 12.309566 5.0461907 -8.846263 6.9977837 1.525502 5.7704325 18.911629 -10.529393 -0.4621265 -1.5024141 20.133749 -1.6256768 10.164884 -7.816224 2.0380113 15.790435 9.657585 -2.9556272 -4.5750284 5.826982 -2.8638833 -16.588789 -3.186686 1.168131 2.2141707 -17.00809 1.0368743 -3.4497528 -0.33629826 8.340952 12.947719 9.779765 -6.134092 11.266285 11.394918 19.61795 -5.657855 10.786392 6.915943 5.217439 4.996126 -0.5910939 4.434254 -5.58888 -6.5335135 7.6946025 -9.612579 11.077573 -4.863986 -1.999222 7.252588 9.983566 -6.351323 11.140274 -4.0711164 2.9030406 -9.44577 6.4402246 1.8476275 1.1116806 14.349084 -11.085275 3.6190012 -10.734782 11.22594 -5.520741 4.6947856 1.4678968 10.7839775 1.6189041 8.066732 0.26641417 -6.9242783 1.9536313 -6.083599 -4.4676504 -12.016023 -11.705251 -15.874986 -6.041622 4.0538335 0.27161017 -7.372295 -3.2507486 8.82084 -7.3179817 2.050183 -8.184694 8.379156 5.561335 4.5155635 0.005240351 2.4339135 0.3912815 -6.754721 8.179745 1.6937745 -4.997319 -6.415918 1.1817846 -10.86333 -8.421366 -4.45924 -5.988742 11.057266 14.976003 4.681418 8.13378 -4.8037195 -7.3506603 -5.707199 4.008301 7.2015443 -7.7939463 7.316474 -2.2754993 11.113141 3.9314191 -0.9085138 -17.294464 20.034916 -4.199751 -0.90576506 1.4280028 3.5696015 -0.19307023 2.555327 7.3682814 11.178889 10.692846 4.6985035 -0.91772985 1.6796764 -5.2355766 -3.9126418 -1.3195131 5.956894 9.007431 4.7218137	4,4'-diapolycopenedioic acid is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which two of the terminal methyl groups have been oxidised to carboxy groups. It has a role as a bacterial metabolite. It is an apo carotenoid triterpenoid, an alpha,omega-dicarboxylic acid and an olefinic compound. It is a conjugate acid of a 4,4'-diapolycopenedioate. It derives from a hydride of a 4,4'-diapolycopene.
126456514	4.269178 6.025299 3.3859732 -11.878548 1.618496 -7.573131 -4.7826366 8.753692 -9.296849 6.0211577 9.260314 -12.840817 2.9712732 -5.0079637 -3.2963989 -7.8622146 -1.0932095 8.825592 -12.7044115 -1.13673 -8.264622 -5.022486 0.64845896 -19.873411 -3.5538015 11.533839 1.5244234 14.132506 -9.155399 -9.49465 0.21489388 -8.895813 -1.8151253 9.397869 11.597293 8.818503 -6.887895 20.428614 -2.9179537 12.779628 -3.5540328 -14.555444 -0.54554594 -4.136775 -16.322683 0.89684516 -4.074799 4.9340243 -2.123529 9.30307 11.376321 5.8183613 9.406091 9.40097 7.1499267 -11.022991 2.8493195 -3.2439535 0.35400504 -4.4336343 -2.6186252 -16.331799 0.98671544 19.008875 8.993651 1.8651643 -0.38290095 -2.6598868 7.074397 -4.6314416 0.84112227 -1.7152416 -8.273413 8.241437 -4.6324368 0.9890903 -2.0326748 9.038138 2.6726215 2.315975 -10.335225 -3.0976174 0.5441765 10.741842 3.5017715 -0.60868746 4.373497 5.399109 17.14648 -9.328964 4.029091 10.369386 9.098416 -1.9803827 -0.059487775 -1.6882471 2.5084329 -0.6296132 8.025982 10.095088 8.116717 6.6578817 -8.196932 -2.0523398 -14.7410555 8.633389 2.258957 0.6966026 5.525262 14.490948 -7.530461 7.853882 -13.845768 -2.6996708 0.87584835 -0.20670694 -2.452907 5.9435163 9.87125 14.257161 18.907022 4.5713873 -7.6211386 -1.2576536 5.806504 -23.145823 11.536299 17.842106 1.1032495 9.975559 18.451902 -11.358106 -6.7531953 6.335295 10.5758915 -4.3696156 6.6315985 4.3816485 21.300817 -0.061453685 -10.180561 1.6846257 0.8137938 8.293901 15.850631 -23.468819 -6.8990626 15.502132 -12.145247 2.2490535 2.999175 -0.2727728 -12.030185 3.9620378 -7.057423 4.566735 8.820727 15.322554 22.437904 -1.3113638 -17.204784 4.655626 -7.7465506 -12.123213 11.258289 -0.03703212 7.99188 14.658651 -8.298069 11.622627 6.1200476 13.220691 -3.0469072 3.2166667 -3.5278525 -1.5268064 20.283651 7.8320427 -17.966742 -20.202717 3.8162897 2.4384406 -7.186566 2.936777 11.107066 6.9160795 -4.873366 1.7370074 8.376471 14.36627 3.8445692 21.273207 -4.18246 -1.3076856 -1.8905671 2.4651098 3.3531702 10.735122 7.7890654 2.42115 -10.872603 -0.75174445 5.663982 5.9979987 2.8003454 -11.57009 2.145383 0.40418422 1.5399905 2.1254935 -7.917447 -0.6832863 7.851406 -14.877904 1.7706127 -3.1368916 -10.423278 -4.9409037 13.644181 -5.0826206 -5.42176 10.373688 -9.348367 8.022785 -28.697632 4.2262373 -7.740015 0.6944559 -10.92665 10.489248 1.5058751 3.1342955 -8.805921 -8.727922 3.3119783 1.4846376 18.884125 -1.0788828 -6.7507825 0.88802826 -1.467323 -3.8797872 4.3787775 -3.9031377 4.5153403 4.468305 3.549228 -2.6944249 -7.2637877 12.141636 10.801439 -1.6921339 -2.7814972 3.2671926 2.7556138 -4.3685684 11.559447 -10.464241 -10.263268 -7.2835574 3.9364793 -9.264307 -1.00117 -6.2618527 8.896764 1.5304043 1.1771975 -9.407304 12.476874 -5.306201 -8.5296955 -6.138563 4.187046 5.545834 1.208795 16.915415 -4.894613 -5.5605903 10.053871 -7.4113555 -9.571 0.07016085 -5.030858 -4.083661 13.169154 7.6808763 2.681226 -4.370476 9.72422 8.298054 13.978035 5.1469216 9.096406 -1.2316453 5.2005343 -11.70635 8.666398 0.034373015 6.1934595 8.1227045	9-[(9Z)-hexadecenoyloxy]octadecanoate is a monocarboxylic acid anion that is the conjugate base of 9-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-[(9Z)-hexadecenoyloxy]octadecanoic acid.
53477624	4.2743063 6.1745067 -0.2637571 -3.307523 -0.50793743 -2.9265 -1.7008989 4.662854 0.883376 2.8533323 4.2635074 -3.436512 0.036228642 5.690929 -0.2028477 -4.9163666 0.6756829 0.66562974 -5.3761463 3.0595438 -4.175095 -5.0808864 -4.0613885 -3.5174012 -4.576284 1.1611036 0.022371963 3.1320765 -3.089716 -3.678998 -1.4416165 -0.29717457 1.060905 4.4868608 4.556801 3.5184276 0.8916457 3.92233 -1.3690026 0.78695303 -2.8445947 0.46866775 0.1754688 -2.170013 -3.1175287 2.7379234 5.243299 -3.4956245 -1.4080288 -1.8871167 6.6268673 -1.6902328 3.5055077 3.826753 2.9751534 -0.9118883 0.21925412 -3.6986935 -3.9548538 -1.9892697 1.5812218 -3.0979733 0.69881773 3.1503673 -0.49445027 1.725749 0.3811326 0.37225196 0.8070159 -0.48424646 1.6709783 2.1237679 -5.7170143 -2.6633716 -2.981056 -0.46078965 -5.831066 1.8232594 3.234259 2.710393 -1.1160401 -5.2513084 0.14013979 -0.90273 -1.3519288 0.8518158 2.2676842 3.8872228 4.201295 -0.7279985 -4.379433 0.15701585 0.5641596 -0.13861112 -3.3121145 2.4876134 5.1826982 -0.979735 1.0476382 1.5830795 3.818006 -2.6676419 -3.6142585 -2.0416203 -2.857943 -1.5726241 0.6701999 -3.060205 2.171815 3.4005413 -3.7742827 -0.8374505 -4.1343966 -1.3394518 5.3406625 0.09082398 2.0829372 -1.9824455 1.8090913 3.6892052 6.831481 -2.5183518 -7.324697 -0.5603277 3.1557481 -6.0488334 8.198276 3.3713677 0.8780525 4.122602 4.082335 0.2385495 -6.402734 2.7954588 7.0380034 1.4084154 4.577311 -0.8092915 6.870342 3.7826145 -1.6890348 -0.23455077 -2.61561 3.0518053 5.842996 -5.1451187 -0.56407976 6.894668 -4.033092 1.68483 3.4866607 0.57492936 -6.627444 -2.3145132 -0.7062256 0.26975542 4.4176083 3.9526894 3.0844378 -3.6380591 -2.437391 2.0483904 -5.9665804 -2.0253747 2.642654 -5.4402337 5.069102 2.4496336 -3.3109055 1.714848 2.9350193 2.233808 4.307122 -1.0189782 -0.3767815 -2.2745428 5.4647174 3.4285772 3.2669566 -1.6859099 1.6694921 0.6772264 -2.457672 -2.668434 0.8567114 -2.0520985 -1.1747398 2.2157829 1.1041135 0.24422742 5.9331946 4.8878627 0.4262027 -0.0736427 -3.8646007 -1.624496 0.09361105 -1.206573 -2.4196723 -1.7918432 -4.0726643 -3.566812 2.6951773 4.996938 0.15270714 2.2037804 0.7727731 0.19408931 5.28223 4.333545 -1.0210186 1.0523947 1.2495339 2.2478545 0.939516 0.90369546 -0.88899285 2.4315648 2.8555617 0.7262296 -0.72384423 -4.1626024 -3.8257902 0.9191218 -5.3737226 -3.7438262 3.1892946 -2.8800843 -0.60278565 -3.1386497 -0.37124592 4.757351 -0.56075674 -2.4703965 0.8302623 -0.33035803 2.8937166 -2.0853817 1.8611395 0.9062419 3.4484344 -2.7937727 -1.5333854 -2.5186486 3.4978569 -0.71808326 2.4488814 3.031816 0.94425964 0.45513293 1.9570245 1.7473707 2.3966482 -0.19594967 -1.4638463 0.8764579 2.0475667 -3.963392 1.1090689 -4.4685373 1.1669434 -1.35533 -1.8930616 0.57442844 0.8832927 0.1322947 -1.6555035 0.63470584 1.1499168 0.7146738 -0.19006166 3.3675153 5.840146 1.0911741 5.1629725 -0.6275446 3.0513346 -3.3623927 -1.0631126 0.38146195 1.0379239 -3.6602368 -3.8974447 0.2142136 2.729244 -2.8891797 2.9716496 -0.9796851 0.019865215 -1.370367 4.343809 0.5957022 2.496429 -2.438407 1.5892274 -3.7432115 -2.59316 3.5216525 1.5194985 2.197337	2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate(3-) is the organophosphate oxoanion that is 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate protonated to pH 7.3 It is a conjugate base of a 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate.
9543101	1.0366197 2.6544151 0.90089583 -2.0473576 -1.8464886 -3.9547644 -0.56426424 1.3740621 -2.0987601 1.8644301 2.0261955 -3.3013458 -0.03784561 -1.7455422 -1.0066342 -1.8100795 -0.5981309 -0.14902778 -3.2482996 1.585903 -3.1256945 -4.0300765 -0.30682886 -3.5203068 -1.7289454 0.6544069 1.9355813 2.8913665 -1.7713892 -3.111912 -0.9379519 -3.506849 -1.4318423 2.2236314 2.0279582 2.1835463 -0.6645741 2.9384236 0.032664757 4.497782 -2.1948068 0.15730973 0.040610794 -0.0618863 -2.7984595 0.74181944 -0.17509514 0.7703643 -1.1251516 2.3462589 3.6456437 1.3348031 1.380531 1.9938959 1.9467418 -0.07395746 1.5872036 -0.040515 -0.7193406 -0.97252446 0.8376039 -3.1587796 1.4849294 2.3117857 -0.65150285 1.0062361 2.439962 0.030654922 0.76021093 0.32571584 1.0842882 2.1230133 -3.4646826 -0.060045186 -1.5850852 -0.8038824 -1.9554826 0.1987566 0.42361566 1.3222027 -2.8648896 -2.341872 -0.5016803 1.5705775 2.185828 -2.4945242 0.3402087 1.6428 2.1329958 0.3718612 0.099146046 1.1630025 -0.33444458 1.5557786 -0.7335087 1.8119267 1.0027523 -0.5972506 -1.4289606 -0.7772901 2.021162 -0.65462184 -2.2468936 -2.423532 -1.2861537 -0.9495454 -1.8276677 0.320099 -0.41851175 2.5977817 -1.0941254 -1.556849 -3.3626246 0.11152308 1.5795516 0.35320777 0.86851776 2.2423344 1.5815338 1.504377 1.761853 -0.6004324 -1.9949523 -1.082302 0.30595154 -1.8552893 3.4780076 4.0158896 -0.5584138 0.918997 3.6052136 -0.13198957 -3.6871655 2.3578267 2.2622442 -0.4817822 0.13124287 0.17067342 5.3201094 0.06280191 -1.174858 -0.9061405 -1.9632008 2.6874752 4.1605783 -4.632841 0.19031683 1.9956398 0.1998169 1.0877517 -0.279588 0.045675926 -3.71717 -0.36745697 0.52159166 0.5915626 3.8407712 2.1419106 3.1307094 -0.6994451 -4.365029 1.0983459 -0.67416185 -2.8566496 1.2914565 -2.7411385 4.285608 1.9030828 -2.8448517 1.2359128 -0.07638079 3.360157 1.2978896 0.6082295 -0.5779307 0.15564142 3.8028407 3.9394362 -1.111834 -4.908069 1.7970965 -0.3958239 -3.2942927 0.6762286 1.2593708 -0.3367461 -3.3173099 1.4884702 1.8859386 1.9864109 2.3294075 4.336923 0.7423805 0.10885759 -1.1512309 0.77629757 2.4557002 1.1150771 0.19560146 -0.6160304 -2.5414803 -1.1234599 1.1231952 2.7214837 -0.02540581 -1.2108467 1.6724117 0.25504407 2.3384387 2.4558635 0.8652051 -0.099848315 1.2491288 -0.27884665 1.5374076 -0.21155952 -2.7064452 -2.1430779 1.8098905 -0.63101804 0.04455775 2.3080926 -1.6656086 2.2829807 -5.5301423 0.59525216 -0.70627177 1.9112906 -2.1259177 1.3355587 0.8682005 2.003408 -1.5506754 -2.1010213 2.396989 -0.24847774 2.843582 -1.317824 -1.7007929 -1.0613806 1.0640458 0.61984235 0.7185291 -1.1338662 2.5954573 -1.3838351 -0.64033186 0.48408723 -2.1450593 0.31407982 3.1043968 1.8506553 -1.1071513 1.2612114 -1.2061781 -0.42514834 2.5867963 -1.115017 0.086902216 -0.74566203 1.2560313 -3.0444083 0.044603206 -1.8519568 0.42261624 1.3924341 0.68709123 -0.19515006 2.8729606 -1.6063603 0.12878487 0.0022054017 1.0216483 1.8508933 2.3077207 0.3360772 -0.05922704 -1.6465162 -0.1927741 -0.7225825 -2.0027084 1.0750108 0.22711734 0.12680222 2.4172578 0.09313211 0.91865563 0.09530159 0.8347661 -0.3833655 4.3603806 0.4723027 2.19518 -2.6036742 -0.2655265 -3.8744001 -0.2052264 0.18552198 1.9615517 1.9859276	4-hydroxy-2-oxohexanoate is a medium-chain fatty acid anion comprising hexanoate substituted at C-2 and C-4 with oxo and hydroxy groups respectively. It is a 2-oxo monocarboxylic acid anion, a straight-chain saturated fatty acid anion, a medium-chain fatty acid anion, a hydroxy fatty acid anion and an oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 4-hydroxy-2-oxohexanoic acid.
3825	-2.161696 5.08501 -2.0612009 -3.3031313 -0.8386377 -7.9330025 -4.662444 3.2397225 -5.1433516 2.1760654 4.615692 -5.65706 0.7172435 3.292978 2.667754 -1.4530678 1.111749 0.5125499 -6.5510597 3.7653282 -5.0605545 -1.4296589 0.6281922 -6.46568 0.6703738 -1.0602609 -0.9965048 5.833617 -2.0752406 -5.4971495 -2.3490858 -3.0582056 2.385756 2.9525547 -0.90847164 5.0891285 3.1992884 2.1607778 -0.74842507 3.202602 -3.839999 3.2786279 1.2909114 -3.5562503 -3.302065 -2.0620298 6.37761 -2.2462761 -2.252071 2.9171622 6.9401574 1.0067046 1.5618109 2.0787468 -1.0802987 -1.5008215 -2.5416052 -4.509268 -3.1943014 0.41935435 -0.6046645 -1.1771089 0.66868746 2.2778637 -2.2752342 3.339887 -0.12090348 -0.27070844 -0.27189144 2.1470141 0.40727475 4.750762 -3.3685389 0.71954626 -2.8045332 -1.8508304 -4.7102346 3.8142514 3.6118302 6.925617 1.7803595 -3.3909307 1.0697465 0.7715903 -1.9689037 -3.4240413 0.91057384 -1.4865731 5.7389736 0.5946587 -1.6605277 -5.960463 -0.44588894 3.3572938 0.35764623 1.7759874 0.18697812 -0.9550676 -7.719134 -1.2493855 -2.306571 -2.3403628 -4.0242953 -3.0953212 2.0132658 0.14378032 -1.4851191 -3.8296854 0.40289372 1.36691 -0.35384452 -5.724148 -5.2312016 -1.6449292 4.0392885 -2.860633 4.943074 3.0673504 0.0018401444 4.5424166 -0.036685444 -1.3996098 -3.8590937 -1.7513982 6.11287 -4.623238 4.4009666 6.0359216 0.47190964 -0.38729796 5.7818365 1.0350807 -7.8774786 1.8827467 3.8795354 2.6136768 -4.216693 -4.765716 1.8271635 2.8606076 -2.9814641 0.1068688 -0.31288663 3.1202803 9.619918 -6.75697 -0.9180534 0.8515992 -4.3956814 2.4673767 7.0680084 -5.8899946 -10.538938 2.2563672 0.52930444 -0.14291862 3.3919234 -0.7696588 1.3883747 -6.6328816 -1.3158425 -0.99774724 -1.7888882 -3.1394725 2.9042664 -3.2854297 9.192638 3.4122813 -3.613179 -3.3876586 -1.0846474 -1.3968196 5.306698 0.9390158 2.6178894 -3.815832 5.332689 1.0469232 -6.3788166 -2.702921 8.005762 -0.7251714 -5.5072384 -0.47835308 3.7576883 1.8113661 -7.519191 3.229942 -1.3647931 1.0276787 7.078665 -1.4934083 0.28469685 -3.252072 -5.365987 -2.4216475 4.9010754 1.5810214 -0.79744685 -1.0123392 -1.9362333 -7.122894 1.229714 3.6044748 0.30122817 0.538988 2.750768 -1.8759829 5.7599754 3.1989691 -0.14564186 5.5452485 1.1314485 1.1495527 5.021545 1.0804194 -3.9289515 2.4130468 1.2582029 -2.8166504 2.1722987 -4.56405 -6.893295 -2.481532 -8.011675 1.7159326 4.03437 -0.1460955 -0.4728567 -0.9052127 2.9605849 9.066818 0.16358672 -2.203247 -1.2179834 0.29745716 -2.587181 0.020632926 0.40567133 -1.1680706 -0.41195986 -2.431759 -2.5454915 1.017492 -1.9577761 -3.7378533 2.5697243 0.77789414 -5.5043263 2.1173282 3.3572247 6.663199 2.847591 -0.75091296 -5.015232 0.6042339 3.430163 -2.0704794 1.2479116 -4.3716183 -1.4358625 -2.531545 -4.5215635 1.8736725 -5.4014215 -0.672787 -1.1131005 0.6364527 1.3628595 2.0791976 1.5103236 -2.6257534 1.5776815 7.714603 8.767667 -4.14189 1.7636514 4.312881 -1.4236937 -0.5845991 -7.379135 -5.339356 -3.5386555 5.521924 3.2393274 -2.1871572 4.212546 -0.32827654 3.6823502 -1.0940048 3.717573 1.1192226 5.0364976 -4.1194625 0.4798094 -4.1622114 0.5461868 0.02272784 2.0222583 4.691378	Ketoprofen is an oxo monocarboxylic acid that consists of propionic acid substituted by a 3-benzoylphenyl group at position 2. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an environmental contaminant, a xenobiotic and a drug allergen. It is a member of benzophenones and an oxo monocarboxylic acid. It derives from a propionic acid.
122706169	11.47359 25.03294 1.1661316 -7.007199 2.5623991 -29.45374 -6.137573 14.286166 8.989016 20.497463 18.59609 -19.059843 -3.3370233 19.117786 6.609331 -5.952826 17.348686 -3.9490817 -40.21222 19.938755 -26.162725 -25.072962 -27.749237 -15.458202 -24.550423 9.257295 6.0841827 31.440735 -7.171912 -18.641876 1.1150825 2.921875 2.6765454 21.765268 29.037766 6.2382584 2.494289 20.638035 -5.639687 2.4937549 -17.97263 3.3213844 5.573482 -8.092218 -20.70781 -2.9681919 10.960579 -0.89514166 -4.101728 14.598237 23.485897 -5.0835476 16.48641 8.874772 19.958336 1.5968149 3.2102752 5.6413727 -9.461629 -12.991609 10.023292 -17.339756 8.798862 24.724728 -9.944741 -3.8450549 8.715016 7.2033 7.6292343 -0.53144 -4.256138 11.322166 -25.61278 7.991286 4.579466 -3.0245838 -20.900263 17.68321 9.79972 10.410461 -10.801446 -11.553273 -2.269758 15.946056 3.99981 -9.784879 16.919579 2.3063395 27.16147 -15.292109 -0.36459297 -4.362496 3.4358723 5.956367 -9.685031 4.9614234 13.129454 -1.6193079 1.6115848 -0.17570025 10.435378 0.22098303 -20.059145 -1.2123697 6.3199134 1.650862 -7.010041 -6.9900055 0.9155525 28.992321 -25.902575 -2.7125652 -5.3981566 -2.5930004 20.344746 -9.060256 -3.4181957 1.2822142 18.245268 20.081375 19.307064 1.8620582 -29.331717 -3.2452142 17.498835 -30.350435 37.556843 17.914356 -9.572729 27.5632 15.911457 3.4619212 -26.65269 20.638205 34.539078 2.25153 13.478031 4.6037407 33.40222 23.973942 -7.0662313 -4.3820014 6.182369 21.557096 26.36026 -24.126684 -13.40557 30.691149 -27.648388 4.2337427 13.114206 -1.5849472 -29.54848 5.845845 -2.7935581 2.5177052 26.183187 23.65876 28.59439 -15.32198 -20.993898 2.4681826 -29.389378 -12.933312 -4.2225947 -14.058318 38.32459 13.174322 -20.468699 -6.224637 4.7728233 14.452929 13.99461 -4.7610188 -1.437333 -9.745033 23.399181 18.198078 -3.9118278 -0.29525363 -0.8863932 3.0647311 -12.834112 -1.5010128 19.921967 2.0423086 -1.4774809 -5.8328733 5.3777857 1.0788932 22.320177 17.283941 9.071558 -11.8275585 -3.1376011 10.928546 8.774627 -2.653165 -0.60850984 1.7115543 -3.3979251 -9.051577 18.86454 22.899088 8.105166 9.545644 5.297818 -4.4325867 13.622182 18.479939 6.031809 2.4416883 -6.3145666 -1.1892147 2.2472608 15.522832 -3.537236 4.4594493 10.70659 -1.0699626 1.0729207 -15.835843 -11.577305 9.156975 -14.792649 -18.16497 -10.115718 3.0320766 1.2735435 3.0056753 0.5887526 10.479911 -2.547257 -4.3861156 0.8149999 5.420541 21.504711 -2.8279738 -3.2686489 -13.498218 -0.14518097 -1.7869917 -6.4742656 -2.499816 6.973033 -2.84316 0.101044275 -3.8449614 -5.4130096 -7.587748 17.69315 9.264738 2.7589438 3.7942953 -2.8848045 15.983897 9.611306 -24.46701 -4.738183 0.8398583 -9.561112 -7.4392734 -8.789117 -0.84745526 0.87642395 -7.4728947 10.7364235 0.60254043 13.8436575 -6.9694963 -1.2985392 4.372929 9.4265995 3.276442 30.536146 4.505426 -3.8746362 -15.633732 -3.3083875 -4.4618196 -6.600214 -10.238733 -6.654737 1.6007875 12.851128 -19.250689 -12.126655 -8.76759 19.099733 -1.98051 15.525135 -6.95621 27.074032 -5.823692 -2.121547 -28.55402 -1.0889119 5.138677 8.180526 11.430338	3-oxochenodeoxycholoyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochenodeoxycholic acid. It derives from a chenodeoxycholic acid. It is a conjugate acid of a 3-oxochenodeoxycholoyl-CoA(4-).
970	-0.42831045 1.8307505 -0.2699824 -1.1186957 -1.7941397 -3.9708083 0.2786092 1.4750234 -0.84748685 1.3861094 -0.07655884 -2.497019 0.4324817 -1.6051903 -0.43067327 -1.210342 1.3869592 -0.067162424 -3.590886 2.045129 -0.79431707 -3.7179227 -0.6617579 -3.8633595 -0.8568107 0.66041267 1.4913548 2.1011753 -1.3581434 -3.4293861 -1.7524136 -1.2871182 1.0926776 2.7781394 0.7969711 3.167576 -0.44025648 3.3352878 1.2292671 4.4515767 -2.3649254 1.6637678 0.25266904 -0.11471699 -2.9181027 1.1912942 0.07222016 0.49473232 -1.387662 1.6182878 2.6855147 1.1660365 0.5833977 2.5283434 1.8349773 0.79143083 0.19154261 -0.2431068 0.7944349 -0.90937877 0.54737055 -2.1975694 0.74806374 1.672235 -2.9328842 1.5886892 1.6453115 0.75966585 1.202314 0.69476354 2.693015 2.4372256 -2.748765 -0.12506102 -0.86877143 -1.9829948 -2.9053714 -0.018343184 0.698339 1.8509133 -1.8147146 -3.3152273 -0.87116337 2.0817251 2.0750995 -1.9617198 -1.8758112 1.7352548 0.5745514 -0.2298572 -0.3986792 0.45979053 0.98895717 2.824352 -0.51731706 0.3364978 1.215223 -2.412102 -1.8426086 -1.158676 1.362052 -0.8739894 -2.593641 -2.2131069 -1.3418871 -0.79644203 -2.3539286 -0.1803804 -0.06023877 2.2638948 0.16173671 -0.6727642 -2.7888699 -0.55493796 0.46017638 -0.39299285 1.5602303 2.7168179 0.14859879 2.172832 0.24677716 -0.2705741 -1.3011928 -1.7595692 -0.22591193 -1.3754965 3.3107216 3.0843325 -1.2709565 0.94407034 1.915032 0.3869315 -3.2928414 1.8542862 2.9941783 0.80072457 -0.21814136 0.31344995 6.2216434 0.9853565 -0.51784986 -0.3023096 -1.0949553 2.7047062 3.8777385 -4.7032022 -1.8930007 1.8118495 -0.25257754 1.1322984 0.5233246 -0.8390696 -2.6903656 -0.007800676 0.7193109 1.2358702 4.4154234 1.6239955 3.4105196 -0.8346081 -4.9271126 0.951123 -0.21423617 -1.822305 -0.099027336 -2.88634 5.0343018 2.4524515 -2.7991977 0.526724 0.08602637 1.5795319 2.656373 0.5610295 0.11347513 0.23194653 4.346331 3.4188774 -1.5346103 -2.470454 2.3342094 -2.0713084 -3.8853996 0.95961916 1.6918478 1.0038096 -3.3052666 0.22244668 0.55526584 0.65185916 3.4278498 2.4308765 2.3020794 -0.9343937 -1.4468652 0.9685781 3.4023163 1.5604435 0.9870465 -1.1793058 -4.2546797 -0.3347105 0.1828283 2.6784825 -1.46383 -1.3576138 2.3369234 0.46323127 1.9418857 2.1189513 1.105489 0.880018 0.940373 -1.4092596 4.022414 -0.34884256 -3.2528038 -2.247123 3.1683064 0.016859667 -0.50480646 3.21348 -3.0714898 2.8592184 -3.7107353 0.76460123 -0.9370109 3.1657524 -1.7372513 0.78345215 1.0760095 1.630543 -2.6918516 -1.1581386 0.05797653 0.4763958 1.8636119 -0.73067975 -3.0000472 -1.0816469 0.57809293 0.7631599 -1.4157697 0.5101749 0.6156788 -3.5752475 -0.19808504 0.055201635 -2.3389914 -0.7429542 3.7326887 0.8806119 -1.870751 0.84693474 -0.69122773 -0.40909806 2.5660887 -1.1911395 0.16979945 -1.6633586 0.15506771 -4.155972 -0.27342346 -1.2075205 -1.1858485 0.62668854 1.8259121 -0.45331904 0.91555136 -2.1853526 -1.419534 1.4685037 2.4292357 3.0786908 1.3989234 0.2860492 -2.161935 -1.3693861 -1.9468615 -0.55271566 -2.3696907 1.0061727 1.9735935 -1.4341187 0.3785926 -1.1309711 1.2496574 0.35712576 1.2890252 -0.34031862 4.4596896 -1.816702 1.486973 -1.323229 -0.43827927 -2.3489456 1.0980163 -0.7241948 3.5976572 2.3952782	Oxaloacetic acid is an oxodicarboxylic acid that is succinic acid bearing a single oxo group. It has a role as a metabolite. It is an oxo dicarboxylic acid and a C4-dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of an oxaloacetate(2-).
70678629	-0.8965905 4.663017 3.3003 -0.7903775 1.305066 -14.165617 -0.121650055 0.10761917 6.2360497 4.6586623 2.5069604 -4.208151 -8.234276 4.1232076 3.7650502 -0.45419422 1.6469588 -4.2172556 -14.727369 7.7073903 -8.037537 -9.945718 -9.668838 -3.0891595 -5.2879333 5.318685 1.424222 4.069373 2.2678847 -2.8302727 2.134884 -3.030999 0.9214013 7.332584 14.814432 -2.1501179 -4.0297294 7.276647 1.1825594 -1.8880548 -8.953161 -3.0469992 -1.9041221 1.6649885 -1.84972 0.8656145 0.9036372 4.511197 -1.6340938 16.346403 8.105656 -4.7197747 9.51344 0.30688393 11.028342 -1.1589228 -4.286809 5.8991547 -4.9587636 0.13119069 3.9144223 -4.786606 -0.4551554 5.3424625 -5.3117266 -1.1292042 1.1776326 3.2896514 -0.27894056 -5.5815816 -0.6840524 3.295653 -6.700319 1.591732 -0.0076934206 -4.3180737 -13.310009 7.8530235 -0.12035981 3.7952743 -7.6529164 -5.9681787 -2.2348745 4.0562263 2.6249993 -4.2226553 8.865897 1.0501812 4.738977 -0.107593656 1.6678474 1.2903334 -1.4937309 0.9985355 -5.1748266 -3.0247977 3.847321 2.143437 0.62696683 -6.169695 6.72061 -0.44378656 -10.214615 -0.57869154 10.513846 1.6369121 0.16237567 -1.1667882 0.8938579 2.061064 -6.2572813 2.6206155 4.059941 1.8415935 14.277028 -8.168228 -1.2238216 1.9203876 10.573346 4.2341967 9.410621 1.9934391 -10.603288 -2.820301 4.821764 -14.552016 12.715233 5.008672 -9.436422 3.4447336 1.1182895 4.2207327 -8.084468 9.948678 14.36391 3.2245572 6.849332 -3.9544535 9.717389 9.14167 -4.524152 -0.95437354 4.5222406 4.4301825 13.7889 -0.9932112 -2.4122896 11.7917385 -9.271453 1.933389 7.0414486 6.2290893 -8.4192705 -0.8635648 0.7593169 4.156157 15.02595 5.784998 11.329072 -2.3942368 -12.643591 1.2556828 -5.1264567 0.5013025 3.750477 -4.267778 17.298243 5.0742474 -10.482309 1.3005518 5.1028166 8.164215 4.27172 -3.1248262 -0.63436055 0.19147372 7.2428 7.748225 0.23960538 -2.3144968 -7.0018344 3.4752362 -5.4479437 -1.0556835 0.2627443 -5.6224804 2.0412574 -7.279988 5.3130417 1.2366896 3.9038177 6.800146 -0.45377085 5.4403043 -3.872326 6.1717978 -0.20708868 0.37610382 3.3200853 4.4879107 -0.46558318 -0.25589636 4.970259 8.284628 4.376529 -0.19058387 -0.8727623 1.2204261 -0.4735332 6.935814 1.1420395 -1.9837767 -5.735594 -3.2184567 -5.1206765 5.100063 -0.27167058 0.5230998 2.540579 -6.062583 -1.2321514 -1.3333377 2.0270298 6.727303 -2.150846 -9.13106 -9.743988 -0.26909328 0.32656506 5.2172875 -0.6633065 1.1232406 2.0179827 4.462472 0.4299789 -0.30107108 8.191474 -0.24423762 -6.373773 -1.1196918 -1.3387495 -2.1078463 -1.775501 -1.7023047 4.5372934 -0.24047285 -3.291615 -3.3872008 -4.515368 -1.7126733 2.884368 1.1081626 -3.8800535 7.056606 7.279611 7.0734215 -0.7079589 -16.233574 -0.8729887 5.4574885 -4.2260327 -1.4049453 2.0510664 -3.0547516 1.9905648 -2.2038076 5.29659 3.6856408 8.802155 1.8263445 -0.87399673 0.53160757 -0.16354264 -1.2418966 11.260135 6.1323767 1.1697345 -6.2317767 3.017055 3.0749905 2.1890051 -3.772343 -0.59228635 0.37887973 7.8709264 -8.7391815 -6.431319 -3.0870636 8.836133 3.4747834 1.8639354 -6.1299386 11.888042 -2.4181573 0.869544 -12.582789 -1.6241134 -5.177764 6.0581484 1.7298169	Neamine(4+) is an organic cation obtained by protonation of the four free amino groups of neamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neamine.
6070	5.361781 6.5715866 -3.6388712 -1.7134602 -4.4646554 -7.1384115 -7.896693 -0.39447236 1.8598388 6.45384 4.5365295 -5.2132936 -1.5435936 15.51697 3.9396224 3.882479 10.473658 -1.2643098 -11.15476 8.195673 -7.9946966 -8.627416 -7.67131 -4.6593094 -7.18947 3.0669117 0.23896506 14.482154 -1.0061448 -4.3958125 1.8061336 0.7538514 2.2939403 7.8624187 11.168457 0.68478966 -1.2071952 3.8223162 -6.5446033 -1.7579653 -5.6473083 3.253031 9.507551 -2.1617975 1.3077536 -4.9082637 5.6168203 -2.1568797 -0.56759614 7.975057 6.22559 -6.197636 6.6768765 -0.43988228 2.688387 4.9994526 -0.55997276 4.110404 -3.4080954 0.7510955 3.5543256 -3.8621342 -3.9246504 10.582451 -4.251252 -4.4962206 -0.05936771 7.453338 -0.29862183 -4.3324184 -2.6998587 7.0898046 -6.3800874 -2.7232223 4.138443 -6.373044 -7.039831 10.807984 7.8039007 6.936402 -2.5735958 -3.188626 0.6827456 8.224654 2.2736928 -7.5886173 4.550212 -5.770381 13.261261 -6.400066 1.1466608 -3.4703412 -2.968073 2.5150173 -2.8496604 6.367983 -2.104459 1.6178374 -5.1275306 -2.8789008 1.4216547 -11.663758 -9.886763 -1.3929896 10.526451 2.7452893 -6.291822 -6.7302613 -4.2858586 6.3658032 -7.3769875 -1.3978485 2.867785 -1.9515603 10.033512 -10.270441 1.9383821 1.6470076 6.5763407 7.7121663 3.7681715 2.434283 -5.7134066 -2.7451148 11.457974 -12.756017 12.583924 4.8325295 -6.125929 7.683355 4.9083314 2.6465964 -13.262828 4.1728487 13.242645 3.6369252 3.2478049 1.6446527 6.907015 11.112866 -6.1709375 -1.1411948 0.009481251 5.801242 4.4966216 -4.86926 -6.1980505 6.161444 -7.7496433 3.58937 0.32480657 -1.7654811 -11.712609 1.7096353 2.1800847 -3.4228678 9.625529 3.8626184 5.15529 -8.2991905 -8.691762 1.0624584 -8.3802 -3.915557 -7.3201256 -2.8207011 10.64943 5.3981175 -5.4490237 -3.8987715 -2.1609807 4.1172566 3.3268254 0.28011346 -1.4532036 -2.8577857 0.83595896 9.539686 -2.2109427 4.4563394 0.35693747 3.1738977 -8.1626 -1.1847622 5.9846025 -3.9800818 -3.172282 -0.48972797 1.4300369 2.9004343 8.756195 5.917765 3.4321952 -4.896363 -0.93168336 2.4573536 5.0254326 -1.7331834 1.6705782 3.3418107 6.7640595 -3.7229638 7.145768 6.4504714 4.2703924 5.6239786 0.49572563 -2.3912401 2.5497773 5.0441947 1.8775162 2.6573026 -3.1250184 -2.4310896 3.659436 5.4961653 2.2255723 -1.7904603 -3.1182556 -2.4715517 5.6224647 -9.876347 -3.8847103 -0.93175673 -3.4473891 -7.937778 -1.1245741 -2.1795573 1.1554937 1.4425796 1.8406584 2.6773 6.1813507 -1.5985425 0.68673795 2.5737526 3.053401 2.1907575 -0.11009607 -6.538688 -3.7104573 -5.6010537 -4.6987257 1.8772978 -3.360047 -0.76110214 1.970838 4.4275265 -1.4389607 -4.918291 3.4010873 5.0085325 -0.70450515 2.8560126 -0.30538002 4.8907228 7.6419344 -8.273589 0.8944273 0.07484818 -7.5167794 1.1900523 -7.05903 0.94566655 -10.989771 -3.4758797 2.4193707 -2.533966 5.6675014 2.5263393 0.22161421 -1.9600271 -3.1805065 8.358137 9.692699 -5.0296316 1.3941882 -0.20827287 -2.562236 -5.5948625 -11.380905 -6.2673235 -2.4047885 4.5139832 2.647897 -10.170241 -8.570956 -0.762699 10.93093 2.8929598 0.6412725 -2.4404814 14.161958 -2.1208944 -3.6312242 -10.7647915 2.287764 -4.0693316 1.3757652 5.2785068	Veratramine is a piperidine alkaloid comprising the 14,15,16,17-tetradehydro derivative of veratraman having two hydroxy groups at the 3- and 23-positions. It derives from a hydride of a veratraman.
121893	5.831003 11.402765 -9.275208 -4.460403 -9.62295 0.011954069 -3.7515578 8.54018 0.32341054 -1.6422971 -0.18625195 -11.435495 8.735018 32.488285 1.7367538 -4.6534195 18.777885 0.9387231 -13.440973 5.7665987 -8.745838 -7.329937 -2.995857 -14.538844 -6.8036947 0.22323379 3.6763558 18.406208 -10.216015 -3.618741 -7.687712 1.6594539 9.12795 11.551223 7.311191 15.225823 3.5199938 11.395597 -5.0712757 4.534117 1.6116561 -7.9148993 5.49773 -14.689721 -4.674243 0.6767874 8.471489 -6.4177823 5.2812147 1.8889997 5.4086695 -4.1564384 6.142594 15.080932 0.8625348 1.5995677 -0.19795261 -8.367308 -3.7269044 3.0904975 0.786795 -3.7165139 -4.9632287 13.401753 -1.3272142 0.36582777 -5.016573 11.078459 4.511774 -6.568378 11.962663 1.7317691 -9.961219 -8.699091 -0.29370725 -5.680082 -9.107389 14.865973 19.376116 13.558425 0.7945867 -13.720944 7.7160263 8.432387 -0.88216263 -2.8633437 0.3059135 2.5372367 8.293442 -11.38903 -10.349156 4.840581 7.9009304 -0.94120145 -3.841259 10.188043 -2.190598 -1.5504514 -4.286946 3.161757 3.101765 -19.332829 -17.749224 -7.8798113 -2.349452 3.2464242 2.475187 -6.1301455 3.8597486 1.570817 -4.2066345 0.536987 -11.588359 -7.878377 2.9119577 -9.36624 5.4650335 -5.569553 4.988164 15.696322 8.932195 2.8073325 -13.145279 -10.398226 8.414851 -16.729446 11.74352 -2.6258569 -3.5483012 10.192972 10.88779 -8.015947 -19.77437 -2.93348 23.026455 2.31943 1.8499053 2.2325938 21.456875 16.811321 -9.231468 -6.4650993 -3.0913339 14.355733 9.227764 -11.632713 -4.4200263 7.5197997 -10.403422 5.2412953 2.0850067 -0.6523751 -34.30778 0.5971814 -2.6914434 -3.1646478 10.955985 12.014698 7.937978 -11.470226 -9.529867 10.035664 -9.5006695 -11.8074465 1.6692811 -4.9372935 5.477089 10.03966 3.269559 2.152972 -6.546789 0.23319313 8.275917 -4.151139 2.7057242 -1.320365 10.961197 8.617594 1.876021 6.538204 12.26847 -4.54081 -6.4613104 -5.527792 12.8738785 -10.648556 -16.141407 5.7854934 8.1531725 4.393454 20.764053 12.975725 0.4286757 -6.5958123 -7.67346 6.07242 4.722663 -7.3218255 3.03826 -4.066035 -5.002201 -8.159024 9.834316 3.867963 -6.0145216 2.8445358 2.0749226 -8.342587 10.507205 4.893159 1.7298677 15.132521 4.9241447 -2.9949236 12.962184 -5.8786483 3.5063522 -4.4453063 2.697369 0.06773848 -0.6103494 -5.81809 -11.239692 5.6012917 -19.865015 -6.614974 9.331889 -8.8176155 1.6460226 -11.846424 4.57031 5.52505 6.8759413 -11.817365 4.7394776 -1.7356412 9.785781 -0.23400365 5.861783 -0.6048182 9.070783 -11.195059 -8.841347 -3.0764067 -1.2421632 -4.6811557 7.1611447 4.7336097 -0.8960676 2.9184432 10.985752 7.534413 -0.5091903 1.5042818 -2.9436183 -0.9717525 16.957588 -11.050162 0.2433633 -12.895988 2.8227842 -9.160478 -11.135411 3.5157719 -19.747458 9.823271 4.0962663 -4.919343 2.8058019 3.3961143 -4.2724504 4.788287 10.183611 14.746457 2.6242063 -7.982724 4.099519 10.083022 -4.1155252 -13.316848 -21.55582 -5.671859 -11.672533 2.0066278 5.1593432 -10.884385 -1.9205579 -0.95381624 15.155604 -6.9633427 5.527811 0.57887244 17.558983 -3.36118 -1.9884043 -6.2744718 2.7097301 1.393467 4.472217 4.00447	Protoporphyrinogen is a member of porphyrinogens. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a protoporphyrinogen(2-).
70698370	-7.189156 19.080303 8.295756 -6.618929 -7.6571593 -44.441486 3.299968 -1.7123938 20.832087 10.79055 5.263883 -11.389707 -18.207884 8.0716305 7.543267 -1.2701104 13.5220585 -17.578253 -50.029797 27.081944 -14.649432 -40.14233 -26.733044 -13.982278 -14.915482 6.735475 11.828924 17.370125 1.9630903 -17.864378 8.152056 -12.81597 2.5376568 22.734394 33.62607 6.0405216 -12.796593 24.263365 0.912427 2.3895016 -23.987164 13.129032 3.0010118 -0.71452975 -10.048396 -0.2866637 -2.6407998 18.482702 -10.477844 43.160774 21.034468 -5.9424644 21.757128 9.215177 28.514538 4.0466847 -3.551441 29.239872 -7.3511076 -7.7808423 15.702815 -19.017525 7.3327003 21.961658 -17.250744 -1.597975 17.74912 7.2022266 -0.10099384 -13.343349 1.8965052 11.34107 -28.464096 5.164111 -1.461264 -11.447296 -34.15235 22.818169 3.415306 9.1407585 -24.95192 -18.940115 -11.072568 9.471839 16.235703 -12.070506 18.324375 8.414672 23.32199 -2.698167 -1.0848303 -2.08041 -1.5369523 13.032519 -4.784918 2.0121934 18.812311 3.4255002 -7.4572973 -9.73167 24.22619 -4.126132 -31.963215 -7.869069 18.121593 4.0908012 -11.341553 6.3189707 1.4627808 16.830673 -16.82692 7.3822737 2.389644 -3.5264823 33.86367 -21.18979 -11.196188 15.834083 23.09378 18.720839 14.443828 9.496698 -25.756495 -8.339298 19.729422 -37.02102 33.616478 25.914476 -25.459253 18.950304 0.9983234 16.724945 -37.764786 37.192253 48.310287 3.2215288 5.8063154 -5.9978294 46.99155 28.462011 -16.565395 -3.0937152 6.003747 14.74298 46.774876 -28.068644 -16.731731 36.37057 -23.416262 2.8594599 9.811617 12.986345 -27.484005 10.506483 8.081288 10.306778 42.7748 25.470171 43.545486 -11.505299 -40.773136 -3.0339873 -22.108215 -2.8243697 8.527519 -7.8537407 59.928944 15.027494 -28.588713 2.6749744 15.67593 24.253954 21.848335 -6.5143046 -10.322647 1.8448769 41.69191 37.671326 -11.468997 -8.088664 -20.62372 -0.35429236 -25.743185 8.560496 5.433261 -2.114134 2.2976198 -11.34029 13.308794 1.235229 19.89979 14.645825 9.357781 8.272782 4.6738167 17.103895 13.609201 5.010781 7.956963 3.087827 -0.31778374 1.452767 13.492876 28.677227 13.083203 -3.3110263 2.8409777 -2.4191551 2.2836573 16.176836 10.838094 -4.85407 -14.402096 -5.1508317 -4.7487373 18.180773 -9.561265 -3.2447665 15.64253 -8.728287 -1.2698056 3.8929112 -6.511833 25.907526 -19.275492 -17.33691 -19.803501 15.94545 1.7152392 17.38687 2.1490057 7.7755623 1.3502758 0.281919 1.478184 -0.56179017 18.884338 0.91999197 -34.595295 -20.358551 -1.760772 0.6760339 -2.2121513 -6.573218 19.862709 0.18449579 -0.45673606 -12.166859 -10.292132 -2.1098127 14.706689 8.39591 -12.511051 14.848088 10.346043 13.154961 4.5956187 -27.923033 -10.848123 8.118609 -13.345759 -17.215101 5.1983194 -1.9456838 4.2439384 -7.501008 16.464413 12.310633 26.275528 -11.524389 4.860404 3.5344076 -2.7528098 4.8459325 34.457386 30.886763 -7.454528 -14.466613 12.014675 13.642979 -3.541069 0.7676364 7.5692987 2.8607264 23.139898 -18.993792 -14.229458 -3.047844 26.712288 4.8285184 19.512106 -21.693201 43.924072 -9.5625725 3.8004146 -42.193863 -8.241127 -9.505278 21.988922 13.47237	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc is an amino pentasaccharide consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl units linked (1->3) and (1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
440250	5.0616555 11.793399 -2.1830647 0.011813641 2.0738537 -11.901004 -0.9933661 7.716155 7.279312 5.084046 6.132524 -7.793038 -2.2975264 10.667917 1.5960332 -1.7218205 5.490945 -0.4349445 -17.824974 8.85877 -5.2113323 -8.612275 -9.860614 -2.2929058 -7.7558637 0.57796144 -1.8540254 7.815512 -1.53532 -6.3369308 0.1998031 2.6415823 3.055234 6.268834 10.308608 2.0593255 1.5035441 6.254856 -1.032035 -4.78211 -4.864911 5.6340256 -0.6048763 -4.1511555 -7.757168 1.0364748 4.0275764 -0.16181678 1.1603785 2.9539356 7.966391 -3.8230731 4.462513 4.765862 6.628814 -2.8551605 -2.526886 -2.612673 -6.3544784 -5.2360024 2.9114919 -3.2388756 4.4845843 7.7683945 -4.4139686 -0.6202754 0.454094 3.023716 3.2728543 0.33390674 1.5523821 3.3767462 -10.388347 3.5828815 0.96453685 0.34677872 -9.551834 7.6253633 3.8520439 3.510091 -2.0838628 -5.830274 0.81486917 2.8325596 -2.9453614 -1.2584623 8.791444 1.9958036 7.383839 -6.361563 -3.0297835 -1.4756238 2.6567714 -0.24589457 -4.4958434 1.3268087 7.8694234 -1.9963962 2.760924 -1.5308511 3.8867671 0.5118049 -9.93209 -1.4290295 3.166419 -0.5997716 2.6219277 -2.5486572 2.8680077 8.157058 -7.3364697 -1.4236858 -1.0449682 -1.3590226 10.734382 -3.2995763 -0.48674622 -0.44461244 7.288237 4.2657404 7.887691 -0.11701794 -15.1319895 -0.45844933 6.1794596 -9.755479 13.339489 6.547578 -3.2309787 8.921899 4.009585 3.494327 -11.311285 8.938162 16.068127 0.6554891 9.345994 1.5793213 9.825058 10.223944 0.7819418 -1.913506 -1.1514077 5.2413 13.910845 -5.864436 -4.2039456 14.457267 -10.521986 2.6682358 9.4651 1.4132386 -15.466675 -0.9185589 -2.8588068 5.0470295 11.614724 10.206983 8.602791 -5.870972 -6.214368 -1.7741768 -14.75886 -1.8855783 1.8196009 -7.0062003 17.286646 4.852114 -6.572535 -2.9315343 5.0534363 3.3359184 9.107857 -3.7785301 -0.62665725 -2.3058352 11.260108 4.76427 5.008622 4.334469 -2.797893 0.21530442 -2.7196393 -2.0073006 6.479769 -0.65394056 1.4942224 -3.5254655 0.91761386 -2.810814 7.272624 3.8305197 1.8931875 -1.7943861 -3.2155585 5.944786 0.63443875 -4.043507 -3.7978694 0.20662534 -2.9579809 -5.039144 6.0429993 6.7445793 5.365444 3.0116825 0.045312405 -4.3360767 5.737549 7.0710816 2.870172 3.091076 -2.6912546 4.6402087 -1.6507573 4.912911 0.8507241 5.77841 4.0192614 -3.6438487 -3.813199 -9.404461 -3.352795 4.020556 -5.9166484 -7.651876 -3.5844932 -2.4767349 1.4675068 -3.6761796 2.0217652 6.1635814 -0.024851374 1.3570838 -4.224155 -0.079573564 7.7273746 -1.6883249 -2.4109201 -4.280943 1.3087022 -4.3798275 -3.5862916 -0.63044876 4.785282 -2.1209698 -0.007312551 -2.8963234 0.07462078 -1.5230088 3.3596632 4.3016653 1.8558127 0.8641001 1.2976135 6.604983 -0.61065507 -11.097206 -3.2748985 -0.99139893 -3.123827 -1.9619241 -2.5243597 2.021023 1.2591848 -3.2839355 2.7584846 -0.29682085 -0.20992693 -0.2300697 1.0024068 4.5098076 4.9261765 -5.640318 11.247033 4.115135 2.0886002 -8.377933 -0.55497193 1.8022965 3.6399276 -6.397492 -3.8935387 0.7894852 2.7733762 -9.747699 -0.26384878 -3.43124 3.456708 -2.2982733 0.7349915 -6.2757716 9.563138 -4.3734984 0.27560884 -7.998761 -3.6227038 3.086925 1.1399634 4.1860867	5-methyldeoxycytidine 5'-(trihydrogen diphosphate) is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate. It is a conjugate acid of a 5-methyldeoxycytidine 5'-diphosphate(3-).
101810	7.3816376 5.9632096 -0.13132954 -3.4137924 -7.5804873 -6.0454483 -5.100421 -1.8753729 4.897494 11.306576 12.413123 -10.001656 -4.544818 16.094378 5.735748 0.78267425 19.774996 -4.447388 -12.221796 7.6082873 -3.9033256 -18.186066 -11.419231 2.1867936 -11.671006 4.0212073 0.04631386 18.140985 -0.422382 -10.762033 2.8242884 1.7935075 -2.6356745 9.25414 16.167767 0.7081899 -1.9918435 7.969589 -6.7045994 0.67415845 -9.59773 6.7646914 21.201893 -4.1018114 -3.7996473 -0.5558686 1.3763809 -0.563137 -5.092202 5.4421816 9.648266 -9.17738 6.883369 0.5656442 3.375374 14.336818 -1.4121127 13.067685 -1.7157696 -1.2525704 12.349435 -10.395717 -4.7298136 19.550333 -8.377732 -5.19819 3.6483064 5.4692383 2.2965016 -6.8109455 -7.570949 1.1524615 -11.888009 -2.2288609 6.6199512 -5.828413 -0.7717402 14.10538 4.820986 7.469964 -5.121248 -3.554991 -1.863673 11.536194 4.2923074 -7.56362 3.3142624 -7.2650065 12.782617 -2.6881862 6.4314613 -1.5686772 -5.545433 4.2923284 -0.8428434 7.6655617 0.8454722 4.856867 -10.346551 -5.4924755 2.732527 -13.75757 -8.235486 1.964339 6.8555193 8.540925 -10.117138 -12.643149 -4.0965667 11.508228 -12.1378975 8.394426 5.037907 -1.8678801 10.624266 -7.6468163 -0.16102871 -1.8147613 8.5954275 12.062617 4.7153115 6.338126 -4.8823166 -3.130727 13.559507 -15.577837 11.860564 4.7690597 -6.103365 10.129461 -0.17137145 3.3334143 -14.366543 3.3742142 13.283868 6.362447 4.4341173 1.9233755 15.447279 10.914972 -8.469195 0.6627202 2.8349097 5.8758 4.01042 -11.012179 -11.138022 7.0840006 -5.220333 -0.6202679 -7.290191 -2.4690638 -9.377253 3.581577 9.519482 -0.8603587 6.979911 6.7934427 11.792363 -5.49714 -7.0566373 3.3549664 -6.8305225 -3.0077918 -16.287884 1.043244 14.184514 3.3098183 -9.999393 -6.3288307 4.025401 9.397367 1.0187417 0.5661939 -3.8883095 -3.1453812 -0.28414196 9.94484 -2.8531256 2.390848 -7.4510503 5.00618 -11.327246 0.21683165 7.6474147 0.46924055 -9.542301 1.8022739 3.1765187 1.3463027 12.232198 6.932995 6.833279 -9.056746 6.8555174 2.0073102 11.316993 -2.2322845 3.3472755 4.000308 3.4161274 4.806523 7.2237964 12.464481 5.2661605 5.7961183 9.608376 -0.9908645 5.836792 9.022073 1.6091936 -0.38823116 -10.693844 -10.060061 5.207834 1.2040788 0.24398892 -3.6887326 2.8786242 3.5823412 6.7213435 -6.0844507 -7.5360584 -0.078317575 0.7046081 -13.030148 -4.6371293 4.793297 2.1714222 10.719358 -1.7503806 2.0429447 4.7064734 -5.530789 2.9381402 4.1409054 4.662868 -0.9183405 -5.786111 -15.905076 -7.4318414 1.3640108 -7.5148163 3.1862183 -8.32662 -3.4837365 -2.3119884 8.967984 -5.8818135 -7.6204205 1.7290099 2.1622443 -4.778488 2.0859983 2.3281896 12.411065 6.6187663 -6.1288023 3.5035095 0.22070245 -12.263627 1.4401968 -7.582747 -0.78214425 -5.132696 -7.69753 5.8079042 -0.71013904 7.6997066 -5.628745 1.0180584 -0.6004979 -5.418102 15.041315 9.073506 0.36887434 -3.6179032 3.5523024 -2.826233 -7.3010554 -14.984772 -3.0773747 0.009360999 0.6193782 -0.55169255 -7.819684 -15.487714 0.66076154 12.946646 6.4627542 9.05115 -4.276491 19.742975 6.5021925 -7.351723 -17.397451 1.1626052 -5.5498867 5.4591513 9.445679	Quillaic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3 and 16, an oxo group at position 23 and a carboxy group at position 28 (the 3beta,16alpha stereoisomer). It has a role as an anti-inflammatory agent and a metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and an aldehyde. It derives from a hydride of an oleanane.
53356701	-8.704426 22.783773 12.038369 -1.4339957 2.310384 -62.797108 7.4630895 -2.4689279 38.700382 13.03135 -2.4608123 -15.202592 -31.908657 23.561346 17.292122 -7.962812 17.749777 -27.416924 -77.14227 35.853374 -18.796661 -48.18019 -34.68186 -14.691107 -29.77184 7.959447 6.636439 19.4595 5.873117 -19.021885 7.6705823 -5.2161503 9.06663 27.76592 55.38105 -0.9913065 -15.988916 32.45934 6.2968936 -0.2342245 -35.582325 12.636492 -6.926976 2.9515734 -9.023558 -0.8812083 -3.4863496 21.28979 -2.2568998 67.002625 22.368784 -10.113274 31.982777 2.8627524 49.63573 1.7818536 -13.249425 31.08346 -12.342834 -5.471417 13.336278 -23.069118 2.191224 18.019619 -19.212255 -0.6996846 13.563012 13.915177 -2.2838624 -25.21444 1.6527915 14.159475 -32.974342 15.158931 0.9208869 -21.14015 -54.60742 36.36188 -2.9212127 8.692477 -30.84129 -22.0886 -16.311378 9.460452 17.443172 -7.1780214 28.315208 7.313832 24.400703 -11.665316 -4.8058443 -1.1867152 -1.5564708 9.942824 -6.0427933 -15.7708845 26.746534 9.702471 2.2972171 -12.388967 30.835922 -3.9031138 -42.811844 -1.1107478 30.472843 14.384454 -3.252402 3.2887945 4.628183 15.340053 -23.567059 20.489553 13.063537 -6.449386 46.387833 -30.381252 -13.1463585 16.36647 33.160736 24.413366 29.849148 11.0214615 -35.714146 -11.8972435 20.28182 -63.469685 51.936256 24.459417 -40.686592 25.300102 -0.83237743 12.054538 -39.083885 52.30499 67.75334 15.104932 16.655764 -11.245535 47.042377 43.998333 -26.463268 -0.5929427 11.127356 12.5248165 68.75982 -22.112883 -24.830435 50.89861 -40.61065 6.8991323 28.332935 13.573265 -29.700644 12.6428995 -1.1524996 18.41838 57.883015 30.8636 61.584858 -14.729405 -57.684383 4.3666115 -26.635342 -0.8723582 18.481674 -7.6975746 88.73741 24.773766 -34.377586 -1.0280255 26.229277 36.31842 24.66361 -6.8595333 -10.251454 2.2455685 38.904102 38.735924 -9.606115 -5.7395444 -35.068317 7.430842 -31.467794 0.1404266 3.0327067 -12.81166 9.201739 -25.525276 10.634015 -3.6211207 20.266417 17.107176 8.104058 21.692081 4.0391254 22.205564 5.0036964 2.648079 6.89212 7.4613466 3.3804135 -4.424186 17.630417 43.25682 17.088982 -2.7646747 -8.76903 2.4162812 -1.9487166 25.406193 6.609415 -9.123622 -25.004353 -13.295565 -17.29658 26.741873 -5.5353565 1.3134315 14.152896 -19.638874 -7.5242763 -4.180905 -0.7778723 29.410007 -12.70442 -31.085386 -31.255135 9.207076 15.724098 14.64755 0.69164073 8.180506 9.702765 4.836179 -8.252598 4.2644315 35.0178 -2.7579057 -44.107964 -20.131514 -11.0751915 -4.79224 -2.510696 -7.1556587 27.202534 8.316655 5.65577 -23.204433 -7.6143746 -8.457473 10.781361 10.449393 -20.74632 19.433569 21.176739 27.764593 0.042027667 -46.63092 -20.503847 13.422714 -24.271912 -18.60164 7.529789 -4.0488386 6.6229134 -12.696759 22.318602 16.907084 31.357098 -5.8188124 3.3078692 0.6523934 3.679352 2.2814186 48.066154 43.779297 -5.188091 -21.407448 23.043076 20.668186 1.5302138 -10.500572 7.055926 1.9399529 30.504383 -27.985651 -19.390089 -14.20661 38.761703 10.925889 13.754832 -18.988293 54.857796 -5.4130464 13.604453 -46.24507 -8.23361 -13.04438 25.23838 11.6312895	Alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp is a branched amino octasaccharide consisting of a beta-D-galactosyl-(1->4)-D-glucose moiety with the galactosyl residue having an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl group attached at the 3-position and an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl group at the 6-position. It is a glucosamine oligosaccharide and an amino octasaccharide.
15145671	0.63669324 7.5749164 0.5543963 -6.7497077 1.3821344 -8.941011 -4.4384594 6.9374104 -3.6492286 3.7268 6.66383 -7.249518 2.2128453 -1.5858063 0.51651555 -5.072907 0.01645252 1.717287 -9.129314 3.9818094 -7.0516663 -6.648175 -1.6039895 -11.133885 -2.631726 3.307135 2.1780252 6.924349 -5.6727266 -7.3921824 -3.0090687 -4.740741 2.315553 6.0630465 1.7920187 6.746799 -1.0858021 10.525564 0.4290982 7.8308744 -4.796752 -1.8250141 0.66454554 -2.3220646 -7.3898206 0.02168157 3.4049554 0.008500842 -3.9969788 4.1078205 8.7921095 1.7405509 4.9208765 6.3119607 3.5183544 -3.4673874 1.0352943 -2.762453 -3.062669 -1.0499022 0.18422103 -3.7193801 1.2466971 3.9816117 0.3640138 2.483813 2.722208 0.44479293 2.3990777 0.9998967 1.7231296 1.6337548 -3.3602645 4.548076 -3.4407423 -4.2155747 -4.728564 3.704156 5.716338 3.056333 -3.6482096 -8.043157 -2.2587788 2.4591675 2.864061 -3.199339 -0.7372887 3.5789957 7.7986913 -2.0242095 -0.30115548 1.281891 2.336369 4.397088 0.2519828 -0.1908974 4.3075857 -3.5634995 -1.9099957 1.9814847 0.50743 1.2933154 -5.547187 -3.0144277 -4.616935 1.8545012 -0.874132 -5.2775097 3.6120548 6.256051 -6.7365837 -0.8469826 -6.4280257 -0.32171983 1.7487539 -1.6644614 -0.28625113 2.4568522 0.9485813 7.44176 6.1306033 -0.15548429 -6.312274 -5.0393076 6.273571 -9.108843 7.5027018 8.638945 -0.038578585 4.4968834 6.5916834 -4.269732 -5.843989 4.292045 5.021519 1.3711114 0.24926746 -3.3339434 11.511413 2.3124244 -1.1568943 -0.12076427 -0.24907607 6.9690647 12.120293 -11.612611 -2.373778 8.407835 -6.3761992 2.231095 6.2580857 -2.951305 -8.034611 0.15991253 -1.7319047 1.977586 7.807411 5.5836806 8.790071 -3.5183759 -10.524773 0.9176341 -5.903174 -4.6516585 5.8667912 -4.115084 10.00001 8.303742 -8.529839 -0.10306031 3.0409808 3.8673775 3.3910227 -0.9103488 2.3545637 -2.660043 12.878228 5.238434 -9.828273 -5.8705854 6.2111535 -1.0333103 -7.7443237 1.4712899 5.1109276 4.299604 -6.8159704 2.5622637 0.61908525 4.1585765 7.502533 7.3812356 -0.63829863 -2.5052485 -7.031439 -0.87625915 4.799358 4.443197 1.1153468 -0.98966736 -7.7061043 -6.19032 4.3186893 6.1737976 -0.30417025 -3.9021316 2.2465723 1.3206745 4.32236 5.4779606 -3.0953112 4.189706 2.4622397 -2.719292 5.016965 -0.8980248 -7.2325497 -1.6267464 4.666213 -1.7861902 0.519866 1.7412405 -8.558538 1.6852529 -10.855693 1.2370607 5.08046 0.9630163 -2.7124407 -0.16429807 0.7500351 6.204404 -3.937193 -5.0482016 0.3320955 2.4694467 3.5634274 1.118957 -0.9144263 0.79562557 2.3344884 -2.6686018 -1.1449902 -0.5471349 1.8549291 -3.1011271 5.122101 -0.96856016 -5.693571 5.356746 5.389591 3.9929748 2.2341034 -1.8550457 -4.929261 -2.9800372 7.8609786 -6.430583 -1.9231105 -7.626268 2.4321017 -7.551115 -1.4049053 0.025467701 -1.2496598 -0.84340864 -0.27769816 -0.084852934 5.874903 -1.0494994 -1.7031074 0.2641917 6.7087946 8.140409 8.475767 1.1259704 0.45994133 -1.0965111 2.4681802 -2.1347625 -8.837353 -3.2295444 -2.9723434 0.8284968 6.9162626 -0.4863251 3.1646223 -1.4239767 6.286342 0.87780553 10.896032 1.7662321 6.565908 -1.7519581 4.4347153 -5.453791 3.746542 -0.14674942 6.000996 5.4174485	6-{[5-(p-nitrophenoxy)-5-oxopentanoyl]amino}hexanoic acid is a monocarboxylic acid amide compound having an N-(5-carboxypentyl) substituent and a C-[4-(4-nitrophenoxy)-4-oxobutyl)] substituent. It is a monocarboxylic acid, a C-nitro compound, a carboxylic ester and a monocarboxylic acid amide. It derives from a 6-aminohexanoic acid.
126843514	3.16141 9.557053 -0.18011291 1.4476871 1.8402245 -8.263315 3.6410928 6.3753195 3.2004445 4.120125 5.9935536 -2.4427788 -0.52443874 4.6779566 1.167619 -1.6190685 3.8747404 1.5469073 -9.850274 6.49213 -4.913187 -5.597915 -6.7663302 -1.2169932 -6.4897137 0.6668348 -0.78321046 5.9181237 -2.4418592 -2.097241 -1.8733294 1.5174994 1.3557669 3.321845 8.065016 2.8568811 3.0219078 4.6768847 -1.4901228 -2.4299781 -3.40193 2.593543 -3.0186706 -4.939819 -7.0946403 2.2503438 4.162469 -1.4001724 -0.7477076 -0.88642883 7.699239 -2.1561782 3.7309637 3.3092918 6.5646315 -2.4390671 -2.6245596 -1.1733024 -5.71351 -4.6108737 1.617195 -2.6870937 4.6435385 7.7336054 -1.7031618 1.5564396 0.8669387 -0.6416399 5.9208455 -0.5533596 1.7233089 4.473447 -9.057039 4.411376 1.4535097 1.2471346 -7.5004783 4.0734396 0.88123333 1.1743125 -1.3916782 -3.2383037 -0.950763 -0.733964 -2.845699 -0.36634964 5.795995 1.252121 4.9395013 -2.8085182 -1.4747291 -0.07257691 3.7273536 -0.19406407 -4.2169485 0.523659 7.5762496 -3.2416437 5.812519 -0.63147616 6.76361 4.198413 -5.5406094 -2.4703014 -2.6062617 -1.7047225 0.67850184 -0.97426575 4.2634916 6.6727657 -6.7011847 -2.7079682 -3.0496485 0.44893008 4.7889614 0.35790008 -1.8937217 -1.3586094 2.883146 2.0074012 5.4808087 1.7247962 -10.635416 1.329577 2.4114506 -7.1551704 8.4759865 5.7886786 -1.268884 6.446833 3.15117 2.2427626 -6.772399 5.001242 8.995661 -1.0926783 7.909318 0.7692997 8.431968 5.1151867 0.3934664 -0.32705083 -1.8128815 4.5428295 7.8903437 -6.8787055 -0.50469685 9.972609 -7.328866 2.396503 6.0050426 1.6336331 -10.061495 -0.64579165 -0.61897576 3.9921033 7.3822002 8.114998 7.1966634 -3.2029688 -3.818961 2.3436272 -9.246468 -0.2304799 2.2070944 -3.751863 8.71412 1.6089597 -5.2971935 -1.8446091 4.7226906 6.833045 3.8590555 -2.490821 -3.013124 -2.7882903 9.968808 2.1673067 3.6351185 0.67967665 -2.6545224 -0.7235566 -3.0032895 -0.6955704 3.8721733 0.63540566 3.0841036 -2.5485168 0.4419821 -2.857098 2.9158325 6.7616777 4.3510146 -2.3019922 -1.8293347 4.0250688 4.3579817 -1.8446647 -4.7384953 -0.23043029 -6.6142535 -2.9920974 6.3636274 5.2195234 4.446674 3.2628765 -1.2541236 1.0314574 4.027363 6.1875806 1.1999924 0.5310287 -1.0887209 -0.5044679 -1.3251258 -0.10692698 -0.42465672 3.2557154 8.136448 0.10334884 -4.9457335 -1.0167388 -1.4968519 3.937406 -2.1039264 -3.7902203 -3.3012846 1.2625073 -0.7691706 -0.7489096 -0.01264327 3.8566248 -1.448827 0.30697542 -2.1932263 -1.9935166 5.0011477 -4.290139 -3.2838078 -3.2437685 0.6812625 1.1311173 0.69145375 -3.1404529 5.287336 -1.2150964 -2.9749596 -1.4749026 1.7429332 -0.12507257 2.0520906 0.79868233 1.9666388 1.1373143 1.1037607 1.9732237 -0.5941113 -6.7652364 -1.4494671 1.8154879 -1.2111611 -2.1946115 -0.7563166 -2.9159763 3.4351935 -2.1513875 3.3498566 -1.263441 1.114652 -2.6803744 -0.67268634 3.0609424 3.9485154 -6.996512 6.2359066 5.6783695 -1.8400737 -7.7831755 0.35672942 1.6652745 2.7502234 -3.85058 -6.3249197 -0.5477891 2.4556384 -5.666197 1.963694 -2.5907888 2.139308 -0.88834214 1.5048745 -4.8118124 2.1280768 -2.513117 0.6589985 -1.584679 -4.790537 3.1646037 3.835998 3.6829495	Glycolaldehyde triphosphate is a member of the class of aldehydes that is glycolaldehyde in which the hydroxy hydrogen has been replaced by a triphosphate group. It is an organic triphosphate and an aldehyde. It derives from a glycolaldehyde. It is a conjugate acid of a glycolaldehyde triphosphate(4-).
6992319	-2.386669 4.6208577 -1.6999344 -4.6504416 0.23554844 -8.546569 -3.185567 2.8097324 -4.2234097 0.22747232 3.5796826 -7.128008 1.4030963 3.461541 0.9880614 -2.5277693 0.10398729 -0.031451225 -9.50932 5.2392507 -7.2258835 -3.8907914 -1.541917 -6.0298758 -1.9793684 -0.4980592 1.2431549 5.4940186 -3.7797723 -5.3588357 -0.8498779 -3.3143392 1.4176177 3.2760732 2.5571623 4.2575474 0.7581793 3.4161894 -1.5193173 5.5245543 -1.3682325 0.2052936 -0.58088803 -2.6744945 -7.0410376 -2.0989826 3.5888739 0.95158297 -1.3319092 5.0933495 5.680721 1.9701791 1.5381374 3.564507 0.9626602 -2.312502 1.0381435 -2.474919 -3.5299182 -2.691338 -2.8950424 -2.7277284 4.6513534 4.43848 -4.957964 4.666785 1.464654 2.4768972 -0.931175 1.1462147 -0.3523194 6.3867636 -5.43844 -0.9763288 -3.152909 -0.16938317 -4.464093 2.257336 3.190629 9.247228 -2.5340366 -0.9979791 -0.64158326 4.075443 0.81877184 -2.701439 2.3463607 0.7428671 6.0970287 -0.53642184 -1.8822457 -1.7969748 -1.7348698 2.326323 -0.51183224 2.8964539 -0.9445301 0.7964908 -7.9294605 1.0625433 -0.27322957 -0.114687204 -4.7634177 -4.053595 2.7658846 -2.534697 0.21011853 -2.2232325 -0.9782827 2.8319347 -2.150739 -7.424646 -6.3140516 -0.04156275 3.4044237 -3.5608215 5.345864 4.028302 2.2680724 7.114321 1.7165732 -0.288044 -6.0799885 0.8659407 5.6782165 -7.0093107 7.105506 8.345638 0.71559626 1.4987884 11.377578 -0.43342033 -7.937507 4.6468353 6.9613914 0.13137093 -3.4413555 -4.4892344 7.1538067 3.6307921 -3.4376254 -1.2197169 0.24858321 5.909854 10.5249 -9.302133 -1.5314186 2.4149866 -7.2554936 1.6794783 5.08222 -2.785514 -11.270347 3.3019326 -0.796565 -1.0724677 5.2351847 1.844749 3.8706894 -6.3406754 -4.0020275 1.2961974 -3.0278065 -7.3685517 3.2078724 -6.3574576 9.902123 3.4423413 -2.3997526 -2.104222 -4.0807347 3.2957938 4.0476174 -0.375771 0.9510702 -4.551609 8.130117 4.961151 -8.703205 -9.491627 9.316197 -2.041884 -4.4552507 0.8165404 7.1943264 1.5738769 -6.0442233 3.250188 1.3201501 3.8314219 9.035644 3.4964032 1.2209237 -5.198578 -4.0433054 0.23518942 3.730322 1.5440971 -0.23285279 -2.4651694 -1.4046178 -7.89078 2.4759488 2.6085804 -0.5935777 -0.016749322 4.193929 0.044982903 6.9240627 3.956013 0.6500539 4.2232366 0.17542258 -0.27628553 4.2379513 2.456761 -5.5226126 1.8969122 1.2327542 -1.9249372 -0.12875223 -2.2730203 -4.9013643 -0.10758416 -10.648404 1.0339178 0.15353146 -0.34466246 -2.5861335 1.9721477 0.9871476 6.2274704 -2.4523554 -2.997388 1.2316742 0.2697487 1.7547154 -0.30274665 0.051407784 -0.20550093 1.7404147 -1.4913563 -1.295639 -1.2839365 1.6913993 -3.6828694 -0.018127378 -0.34097388 -4.579396 3.2359748 4.6194015 5.3242035 0.038500205 1.8280511 -5.8207808 0.13812302 6.0010457 -5.3474374 2.355054 -1.8415856 0.36184883 -4.112015 -4.531598 1.6888301 -2.2895167 0.7249906 2.5875926 2.4653182 3.4497294 -0.33896387 0.52904207 -1.8711679 0.84440863 7.725973 9.760555 -3.6162162 3.0915365 3.7869818 -2.0941083 -3.1603153 -6.8258166 -4.081933 -4.199374 6.1865134 6.3420587 -3.175216 2.4659488 1.2306862 5.127472 -1.7366279 7.632455 0.87839866 6.481201 -5.5387564 -1.1198115 -4.5809436 0.5088262 0.991708 2.5629272 3.5017967	Leu-Trp is a dipeptide formed from L-leucine and L-tryptophan residues. It has a role as a metabolite. It derives from a L-leucine and a L-tryptophan.
44755019	1.9847147 11.857414 -2.8401346 -2.049739 4.7572017 -11.518273 -11.110892 6.7161927 4.976621 7.096404 8.008952 -10.60407 -4.4412155 12.291593 3.754571 -4.2032304 2.41168 -0.043680057 -19.676489 5.2002053 -7.846274 -6.6991367 -16.048466 -6.9876447 -8.501091 4.3660774 -2.924997 8.268964 1.7284682 -7.3735194 6.329077 -1.8831526 4.523445 9.853627 13.729973 0.40508968 -1.4495358 10.182243 1.8136708 -5.8127136 -6.717443 -1.0824434 -1.2513039 -0.269576 -8.662455 -3.1656191 4.0008597 0.29743606 -1.4689606 8.4223585 9.301199 -4.2225823 7.686388 7.372354 6.0303154 -3.723718 -0.42940503 -0.78911287 -6.1815157 -5.50782 1.7960353 -6.660335 2.9988458 10.1921625 -3.2974536 -3.3117354 3.2932806 5.1871705 -0.31436858 -0.24572048 0.19192347 -2.030669 -6.459054 1.7577556 -0.5084746 2.8873353 -7.204358 7.7082148 5.4417815 4.2489624 -7.0876493 -6.5807943 2.6042764 8.331328 -2.2849278 -1.711083 6.157291 0.18510643 9.36881 -7.6442447 -1.4227746 -0.69996876 2.7202094 -2.7649784 -6.1496215 -2.3589218 3.465605 -3.917762 2.0131865 1.1383553 5.1149178 1.6121982 -11.39639 -0.057637904 5.9177494 3.5133975 6.0423474 1.2454319 2.0361452 7.1479206 -6.8605103 2.004282 -2.9632924 -4.5388927 15.062252 -6.339207 -1.8167807 2.6605065 14.395945 10.40149 10.354781 1.3579001 -15.490658 -1.280304 9.914211 -13.700705 17.550512 6.2250896 -4.8558025 9.192354 3.0658636 1.821575 -10.489635 10.081973 18.062286 0.8703808 6.060511 -0.23113467 13.832718 10.9856205 2.4452584 -4.8022666 6.110466 9.659105 10.018424 -4.3893013 -6.4698033 17.367739 -17.524769 -1.3614163 8.712244 1.5626408 -11.991215 1.2717544 -3.004071 1.1103474 13.034918 8.747403 9.794346 -5.6881356 -8.090114 -2.5317988 -12.307914 -4.444902 7.6965876 -7.9895406 18.660372 7.976314 -6.7126236 -1.2847399 2.722335 -0.6152845 8.40226 -6.5495486 0.85115606 -1.694603 8.5318985 2.0504615 -2.091746 0.0633136 -3.437806 -0.38568714 -2.2919176 -3.373065 9.242765 0.7541093 1.2225066 -3.834919 5.305245 -1.8901273 11.350159 0.6207215 -4.85628 1.0493481 -5.608228 3.2489939 -3.0856316 -2.998152 5.1843386 -1.190026 1.6018443 -3.4612172 4.5501614 11.347126 5.452403 -1.1166694 2.7432637 -4.9553967 5.8467016 4.007706 -0.7933865 2.859607 1.4455017 0.74174076 -0.5593078 7.458927 1.9378859 5.1191545 1.407725 -5.0465264 1.1185964 -14.938428 -5.7548237 4.1540365 -9.401008 -5.717338 -2.5709496 -8.09495 1.117656 -1.204613 -3.212923 3.4841223 -0.9069795 2.0381246 0.4897984 2.833942 8.159662 1.5959471 -2.1830747 -1.4348162 2.3858466 -10.269666 -6.4870915 -0.08500168 4.7866335 -0.8934437 6.358653 -3.9221444 -3.9765 -2.3864794 10.549391 2.4954405 5.843893 5.608565 1.608346 4.971103 3.5531986 -15.26872 -6.485555 -5.397284 -4.21798 -4.52342 -2.669709 2.6618364 -0.4769831 -3.6827557 0.6835486 1.487968 6.5655146 2.1142182 -0.84833497 1.7231529 5.8433247 1.7870343 15.887842 2.2399914 5.5297236 -2.256331 -0.87714756 2.9753642 -1.8155514 -6.762912 -1.4124079 2.0774112 7.223483 -7.403688 -5.402893 -5.259399 3.783206 -3.4317727 6.3133674 -0.9898385 11.618583 -4.6007032 3.895634 -11.044438 1.4057672 -0.97947186 0.9398978 2.3548138	8-(6-aminohexylamino)-2'-O-methyl 3',5'-cyclic AMP is the 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP substituted on C-8 by a 6-aminohexylamino group and methyl-substituted at O-2 of the ribose moiety.
86583411	5.520273 9.689444 4.701871 -8.465025 1.8028233 -10.423456 -2.9866824 8.64528 -3.7806835 4.9281864 10.627143 -9.250725 0.6246343 -4.734515 -2.9764214 -5.8152547 -3.7112565 6.1690717 -12.194067 0.77711546 -11.000535 -7.300545 -3.4350781 -14.487052 -5.5182767 8.2393465 1.1002015 8.919704 -7.266911 -8.5568285 -0.04687181 -8.116205 -3.0298135 7.6529484 9.599323 6.6236906 -4.176853 16.008278 -2.1008692 8.539963 -5.6050725 -9.095534 -2.1416821 -5.112868 -11.647013 1.5279577 -0.68830025 3.998822 -2.689951 6.7225156 13.423155 3.6703603 7.7567363 6.976681 8.497345 -8.312871 3.2034333 -2.1118844 -3.3740215 -3.9134011 -0.662605 -12.472088 3.5325341 14.007348 4.465114 1.5846556 2.5669444 -3.6549888 6.8620186 -0.75043 0.08624148 1.1136456 -7.930831 5.738928 -4.5927043 1.2211304 -5.5433955 6.088827 1.3317771 5.085304 -8.069886 -4.698261 -0.071888395 6.18644 2.4285362 -2.2463238 7.313314 8.696804 13.15286 -4.4465647 1.4517089 6.639465 4.934197 -1.519085 -3.2315485 1.4207852 5.5167866 -1.9694391 6.2187223 6.9804964 8.341777 6.053324 -7.0146427 -2.6581352 -10.92393 1.9743165 2.0698009 -1.0982254 3.0701122 11.141097 -5.6955843 1.5856729 -10.098922 -0.18597859 5.8215017 0.9392942 -2.6225796 2.1131155 9.116744 8.363552 15.000801 2.6914322 -12.664146 -1.8819816 5.2198224 -17.458868 11.755167 15.378197 2.437189 8.079874 13.5895195 -5.744713 -7.2904167 6.7499084 10.39826 -1.3113742 6.0330977 2.9087167 18.016937 1.1831522e-05 -6.560476 -0.8357056 -0.38690633 7.9771085 16.657627 -17.971443 -2.219148 15.655216 -9.550526 2.7074797 5.256158 2.9562771 -11.14264 0.53181624 -4.071241 5.143656 10.095504 14.633692 17.21001 -1.3128284 -13.493773 3.2488003 -8.184195 -9.809403 9.567486 -3.6299255 10.951197 9.243893 -10.240461 9.5585165 6.636744 12.261565 -0.19711044 -1.7387139 -2.9836159 -2.5723736 19.012953 7.374924 -9.766235 -16.512716 2.9297655 2.6863692 -7.403641 1.4948181 7.491949 3.9237144 -1.8955493 1.8271593 6.7331505 9.864319 4.451616 18.07277 -2.3663182 -1.3106253 -4.145798 1.4483132 1.9594183 7.3297396 2.9942605 1.2500713 -12.152992 -1.9199015 4.964828 7.441938 3.0671754 -5.9754086 1.8190136 0.9030154 1.7732909 4.8787613 -4.5217876 -3.021521 3.6820102 -8.229033 -1.3231863 0.3919255 -8.364805 -1.2543378 13.667936 -2.779109 -3.724617 6.5626082 -6.281686 6.0174603 -21.89646 -0.40801772 -6.0366063 0.6410005 -8.173965 8.563442 0.12131119 6.3621073 -7.106759 -6.9396353 3.6000576 -0.7999542 15.373898 -0.92948335 -5.1214495 0.74265325 2.6624413 -1.9432117 3.4122102 -5.925381 7.6158457 1.4423316 0.69558847 -0.7694551 -3.9683416 8.8594475 7.6981854 0.7499883 -0.106717974 2.0740018 0.60033226 -1.9940361 6.623997 -13.18529 -4.98894 -3.5874758 3.871468 -6.716288 1.9604418 -6.375892 8.720626 -0.7628503 1.057956 -6.0122714 11.008146 -5.6817017 -5.175645 -1.2340772 4.2120037 1.5902836 7.279847 13.552044 -3.0625756 -9.0949955 6.3227143 -3.046978 -2.8776965 -3.6394496 -7.287208 -3.0265484 12.934199 2.1164935 2.249572 -2.022291 7.708762 3.9104671 13.911909 3.089906 9.302541 -4.050068 5.179149 -9.507947 1.2344459 0.28354266 7.3974814 7.769679	1-heptadecanoyl-sn-glycero-3-phosphoserine(1-) is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-heptadecanoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-heptadecanoyl-sn-glycero-3-phosphoserine.
11684	0.83504665 -0.8677006 0.09086751 -0.40299 -3.0381382 -0.45934558 0.560732 0.98785263 -0.84562397 2.2523885 1.2708007 -0.9392223 1.0690372 0.84071064 -0.20893961 -0.98366797 4.2783823 -0.12984715 -3.1391845 0.61722016 -1.773026 -1.8881055 0.7376838 -3.1497445 -2.0844808 -0.8481403 1.0630391 3.4014792 -2.0470839 -1.7885368 -0.15199879 0.1493732 1.0011492 4.2659464 1.4682516 2.331853 1.6485194 1.0874599 -0.32092395 2.3099258 -0.7988855 0.49412283 -0.004001938 -1.9367956 -1.4126908 0.44496053 1.9572967 -0.5867091 -0.2407404 1.6401535 1.7715089 0.5887253 1.3024155 1.1973633 1.5314585 2.9640398 0.7336249 -0.677304 -0.01107651 -1.4985482 1.9166358 -3.057214 1.771533 3.564056 -0.2087841 -0.5024905 1.7931116 0.31789804 0.98207873 1.0398047 -0.15009093 1.2035756 -3.3535304 1.240934 0.2512237 -0.26995265 -1.232754 0.08354303 1.5361754 0.3618615 -0.71805346 0.33420017 0.17474596 2.1597009 1.052431 -1.5069324 0.54231024 1.2266846 2.1604633 -0.17894249 -0.46176893 -0.47675192 1.0750332 1.8088579 0.08226595 1.9962322 1.6801662 1.2115076 0.85971576 0.7700191 0.96325684 0.1900519 0.3684699 0.0032185614 -1.4471737 -0.034785643 -1.9242103 1.8026019 0.86770797 3.2281542 -1.4901762 -1.4495949 -3.191306 -2.2315874 -1.5176514 0.35148978 0.16720907 1.2022007 0.49279684 1.4984484 0.11301854 -0.13289994 0.51864314 -0.79392654 -0.74618036 -1.3529581 2.3484762 2.2757518 0.011112809 3.508963 1.5471781 -0.9269641 -2.8964193 1.016985 1.0956656 0.4820419 -0.033946157 2.2081437 3.8500454 0.58922756 -3.0112972 -0.77145493 -0.2135907 1.2653897 2.9909708 -5.2760167 -1.9914337 1.766161 -1.7100111 1.3619535 -0.8372474 -2.1969879 -3.2269063 2.0727952 -0.05358457 0.57908463 0.57705677 1.7873944 2.601439 -0.3706891 -1.4957064 0.77572143 -1.7489614 -1.7561182 -1.4061744 0.21240275 3.6076841 3.4432225 -2.0298672 -0.57943416 1.8870332 3.1710196 0.5940368 0.7825857 0.30750802 -1.4252994 4.019885 3.7348871 -1.8623873 -0.47065526 2.2663515 -1.6008565 -1.3909273 0.93573326 0.9657481 -0.18007207 -1.7283015 1.1653638 0.39216492 0.5298233 1.1180322 1.3114555 1.1423506 -1.1002815 2.2157948 1.3198124 0.7811196 -1.11259 0.6047667 0.47330594 -1.4748522 -0.21860854 0.77010083 1.1450516 -2.5825524 0.06310293 0.2991732 -0.57311016 1.2782779 0.54150975 1.5255115 0.97175765 0.435338 0.28004652 2.0580993 1.36183 -1.9028616 0.22631562 2.1072628 1.1520457 0.35960165 0.0011318747 -1.6023138 0.966411 -3.6818752 -0.97505647 -0.5607486 1.537895 0.1705504 0.047194958 1.7596946 2.14105 -0.8236422 -0.7713985 0.47990093 1.0093826 0.8707763 -0.08674756 -0.6022154 -1.4987851 0.74012935 1.7054005 1.0584767 -0.15014288 0.119031265 -0.07684832 0.56786454 -0.23583621 -1.91674 -0.17086175 1.7132273 2.7334597 0.99770325 0.9003185 -1.3862474 -0.61371446 0.6120919 -0.6771536 0.42888927 -0.19285285 0.029285923 0.48853222 -1.7565857 -1.7704207 -0.058098942 -0.11800401 1.7535911 -0.53725183 1.6361244 -0.54206717 0.16583169 -0.7424853 1.1172411 1.405132 1.5215795 -1.5181675 -2.5231166 0.7892771 -0.49986762 -0.3448987 -3.0813909 0.5560494 -2.15891 0.07819557 1.3747987 -0.43787166 -0.26201224 -0.912854 1.6759689 1.6627188 3.675081 -0.36678368 3.396109 -2.1858706 -1.0685046 -3.6439495 -0.12631446 2.7555566 1.6255214 0.66872877	2,2-dimethylbutyric acid is a branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies. It has a role as a metabolite.
688499	-1.4531463 3.8087847 -1.3979088 -4.538783 0.01074326 -7.352947 -5.581889 2.115554 -5.941625 1.8187189 5.239713 -6.7532716 2.1883268 2.1628497 1.5700023 -2.4962683 0.06620487 -0.46462208 -7.6788936 3.6761527 -6.28434 -2.4162734 0.88489735 -5.460995 0.21141052 0.17197886 -0.52469724 5.6701 -2.772327 -5.14492 -0.18879859 -3.403482 0.38450623 3.796335 0.77382493 3.62977 0.38480565 2.4539862 0.32458633 3.3828123 -2.6069553 1.5751789 0.21430749 -3.9499764 -3.6656592 -2.5011363 5.04507 -1.8149468 -2.0456376 4.5317454 6.2383256 1.4937801 1.3547138 2.7560468 -1.0636044 -1.2313414 -0.4703845 -2.0417466 -4.068452 -1.4048239 -1.3013631 -2.1404903 2.1905818 3.4811442 -2.1991057 2.6861112 1.9534574 1.5327576 -2.0149794 1.6633776 -0.37197822 4.0893474 -4.1509504 -0.115825266 -2.636872 0.12187721 -3.3933635 3.5576196 3.4981873 6.757018 -0.6746548 -1.4864448 -0.55974585 2.5841768 0.4794264 -2.4389906 1.235474 -1.2702935 7.234483 -1.4864993 -1.4847281 -4.876974 -2.363988 2.1387913 0.80678004 3.4676328 -0.086830705 1.2646201 -6.3137565 1.1354659 -1.535418 -1.7348235 -2.7612991 -1.8891447 1.3838843 -1.355036 -0.41229934 -3.4368432 -0.054773442 2.2204359 -3.588301 -5.47164 -5.5845814 -0.97810507 4.6228266 -2.1085458 3.6540227 3.2386024 1.430644 5.4355755 1.3258774 -1.6202178 -4.116238 -0.3096457 7.1063523 -5.5555553 5.115389 7.5569715 0.2445439 0.19611645 7.4522967 0.5517996 -6.3632 2.2640493 5.001035 0.95434946 -3.689701 -3.8034725 3.1340337 2.3570418 -1.837465 -1.6687891 -0.80642647 3.2135515 8.411526 -6.8146763 -1.5030318 1.7174263 -5.1464653 0.90695024 5.9231615 -4.3017106 -9.631151 2.806451 -0.9691512 -1.0659328 2.3969126 0.6471264 1.7249163 -6.5845904 -1.7676222 -1.4604927 -3.7079957 -4.17067 4.593423 -3.148817 8.487349 3.741363 -3.2086997 -3.1915312 -2.1790824 1.1757219 3.3662434 0.5576173 1.8624902 -4.037827 6.217712 2.55683 -7.9182644 -5.0964184 7.385988 -0.4395326 -4.588894 0.8412507 5.270918 1.8056376 -5.977949 2.2773967 -0.6203197 2.875733 6.7442636 -0.43109956 -0.1776878 -3.4457664 -3.2030954 -2.2943642 3.9024658 1.4974613 -0.68992406 -2.087491 0.6718378 -7.605799 2.5794702 2.6657531 -0.25717705 0.6925837 2.2327545 -0.77707523 5.770141 3.142904 0.22717713 4.4313574 1.2064264 2.2084072 3.8741484 2.9700227 -3.7990303 2.2569478 0.104805134 -1.5384266 1.8494413 -5.2456684 -6.4370766 -1.8661851 -8.308152 2.341259 2.8275578 -0.8673275 -1.4389033 0.1984525 1.4062455 8.2134905 -0.67169917 -4.064453 0.025599778 0.9653182 -0.14535293 0.08787575 1.6506499 -1.5554261 0.08289496 -1.4732796 -0.37080443 -0.7031136 -0.47058445 -1.9232522 1.6631402 -1.3486584 -5.41839 2.3277078 2.7815132 5.2618213 2.7901444 -0.14740255 -4.359359 0.75664777 3.7481422 -1.490942 1.1400273 -3.645133 -0.68153954 -2.3354082 -3.81273 2.9848042 -2.6757054 0.59620047 -0.43225843 2.1485534 2.8327792 1.9492745 1.5745881 -2.838677 0.9338684 4.8950887 8.283037 -4.0269523 2.444004 4.6233487 1.4609182 -0.7384752 -6.1895823 -4.913781 -2.7497764 7.246742 5.025089 -0.96341693 3.2643077 -0.46709013 3.601611 -1.6211873 4.735024 0.3753241 5.2161903 -4.3024807 -0.009004578 -5.4666963 0.21584219 0.5658937 0.27267015 3.5305045	L-isoleucine 2-naphthylamide is an L-isoleucine derivative that is the amide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-isoleucine derivative.
62859	-1.8317281 14.421946 4.479247 -8.263798 -9.424328 -19.060684 -7.8365293 3.2314343 -3.008444 2.0617864 10.334793 -13.272001 -5.6733027 4.584441 -1.8440163 0.19870228 -4.2152767 -3.5157337 -20.298628 7.8126163 -15.038979 -13.281731 -4.8139663 -10.58796 -6.075987 7.369441 4.818182 6.4966664 -3.1710641 -14.211989 1.7749074 -11.03914 -3.6939492 7.7173853 10.3317175 7.76397 -3.8691063 8.237103 -7.1608663 9.410367 -9.340276 -3.0334682 -3.3556585 -3.028884 -5.2096157 4.3585534 -0.008000045 6.802339 -6.1056595 10.983563 11.370302 3.2248929 4.1417656 4.025428 8.005026 1.7410538 6.665658 7.1974244 -4.36791 -3.3184981 0.34525648 -10.9713955 9.254356 8.650616 -2.876129 -0.11267573 8.672589 0.6067269 -5.298753 0.67128396 4.1345935 11.09172 -7.798876 -0.024633829 -9.244455 -1.4262903 -7.545756 1.3574874 1.4145954 7.051784 -7.3166585 -9.116128 -0.09284502 3.1916363 5.067991 -10.9001045 6.7182164 9.388889 11.1776495 2.900364 -1.8000715 -8.4916 -2.1928062 2.736901 3.1308727 10.214643 0.73038733 2.918328 -7.290463 1.6155304 9.188577 -0.20430368 -8.8274555 -10.04183 1.3802807 -8.66805 -8.469284 11.29495 -0.7417569 -0.30960822 -3.3095152 -9.533079 -6.361276 -1.485224 8.3760395 -4.028262 -5.576702 4.6924314 6.630836 6.766996 5.732835 4.4142447 -12.989233 -0.63690937 2.3176677 -4.645469 9.134579 16.40745 -6.116579 1.2057122 6.4580398 6.725605 -9.742191 4.8991327 12.568949 -3.2207196 -2.6497962 -3.4206083 17.966856 -1.3481051 -6.3903403 -2.2062128 0.5003649 9.047793 14.850698 -13.87729 -0.20795827 5.315706 -0.5542173 1.6590403 1.6222249 0.69126177 -15.876148 2.3119478 5.3741937 3.4794276 10.2015915 7.3615074 9.558361 -2.9857917 -8.849906 1.1117692 -2.2936275 -7.9211216 4.0714517 -0.8805824 15.809798 -2.3956628 -2.3689497 6.964865 -0.79600847 11.661598 4.175131 -5.058398 -6.2324963 2.4875395 16.235346 15.058512 -5.617241 -15.391113 -2.830516 -2.563428 -12.897287 5.2483554 3.2127604 -1.8894546 -0.43690395 0.22336847 8.539244 6.636548 6.801696 10.927818 2.4969676 -2.3981984 1.0942788 5.1805916 4.9782867 3.7984803 -1.4504321 -4.7517033 -1.7628295 5.1475453 6.3670106 4.5842476 8.0791445 -1.3839988 -2.3304467 0.61638284 6.278937 1.4712831 9.931072 -3.4905806 -1.7240653 5.248188 -1.5805283 6.042838 -6.9382253 0.8874311 7.855388 -4.4445133 -2.2252624 1.190702 0.7826931 6.74598 -11.624159 -2.4793959 -3.9710467 5.345647 -8.719017 8.685178 1.1186002 6.5423355 -3.1847134 1.2699717 8.025928 -10.352111 3.7925255 -0.27935177 -7.8640704 -5.225276 0.71627724 -1.3801866 2.5003448 -3.5843682 14.941024 2.1185 -5.797511 -0.75905627 -3.645908 4.9198 9.544966 6.151874 -0.40959215 11.107293 -0.1987716 -3.1614833 5.0210047 -5.185064 -1.4125514 6.0932784 5.7390704 -6.0360117 0.53022176 -2.0800633 -0.25383702 4.0779467 5.595104 0.88506335 11.068203 -8.632327 5.422306 -1.9897724 -7.5756807 1.8194718 15.696257 12.137984 -0.30986676 -7.520366 -0.36198512 1.0727065 -1.4471517 0.87246156 0.004922271 3.6429663 17.372267 -2.2791352 -5.360413 2.502059 10.279555 5.3146462 8.833582 -1.1425333 14.383733 -16.447144 -3.792458 -13.411709 -8.354157 1.8364964 9.760289 4.711069	Calcium glucoheptonate is the calcium salt of (2xi)-D-gluco-heptonic acid. It is used as a calcium supplement for treatment of hypocalcaemia. It contains a (2xi)-D-gluco-heptonate.
160483	-1.2975847 3.7476614 -4.5655575 -3.806469 -1.7207931 -6.153533 -3.0311217 3.0179894 1.5389853 -0.35919166 6.5380893 -8.97598 1.3598114 10.958908 5.4207053 -0.7153658 6.4317513 1.7391384 -11.43205 4.0855455 -1.6316416 -8.206596 1.9197959 -5.494253 2.6409068 -1.312551 0.17253757 7.976672 -3.172367 -4.603794 -0.86143935 -0.39012834 3.568775 5.7709503 0.9988147 6.337076 -0.2151291 2.2122374 1.3341584 -1.1655909 -0.5456595 1.4352632 -0.13125531 -9.2596655 1.4532806 -1.0894 7.52368 -3.5010726 2.2366986 6.6779604 6.10243 -0.2869811 1.9270252 6.0334725 -1.9443077 2.5250072 -6.588488 -4.8575253 -1.4787275 -1.6293447 -3.5952291 -1.8595427 -2.2662394 0.6983898 -3.945775 -0.41939783 2.2950156 5.364403 -3.3886552 6.951105 5.7348685 -0.46224013 -1.4699982 -2.0696094 -2.9621506 -5.7849483 -7.88144 9.342762 10.851233 10.376273 0.3108641 -5.117021 -0.016162127 1.9445142 0.46623415 -0.8790535 -1.3776282 -3.2035177 8.647256 -4.3693285 -2.0761554 -4.0213985 -1.8149539 1.1631253 1.0049511 3.1368809 2.9338517 0.80863386 -5.5222106 0.9112548 -0.46676785 -9.2563925 -9.23665 -1.8111428 6.0080996 -0.65459824 -1.7442104 -3.4681287 0.78796816 -1.5022099 -4.08865 -2.7172549 -2.0108457 -1.1262361 6.441721 -3.15785 2.1141486 -1.6695143 2.404035 7.8763 5.08455 -0.42607063 -6.0573106 -3.4492722 7.8622384 -5.2100477 7.162352 4.219845 -3.7116137 2.3916452 3.9238415 1.5388517 -9.775607 -0.9780582 11.357964 5.794696 -0.36631 -2.3879025 6.44796 10.388091 -4.576131 -2.7689579 -5.5427146 3.9133835 9.175377 -7.270658 -4.3028226 0.7829186 -6.7339063 1.3264147 8.284849 -3.1683517 -16.348192 3.3046227 -1.7155337 1.3486437 7.9273524 1.8337928 -2.7127721 -7.6378765 -2.4381022 1.1265569 -3.268116 -1.8858371 7.011694 -5.5916615 10.639716 4.5951133 -2.5183427 -5.3196697 -1.1128502 1.0277386 6.6871743 -3.1243982 -0.060652383 -1.3833607 5.4026866 2.409228 -1.7536474 4.8503237 4.570579 -2.7095087 -8.433337 -3.71207 2.403663 -2.7007923 -7.299081 5.5977197 -0.62404495 1.3198646 3.6650887 1.7131444 1.8010945 -0.012064487 -8.30302 -2.456967 3.827919 -3.9261734 -1.1954396 -1.7743243 0.46908537 -8.5208025 1.8028436 3.609473 -1.6962651 0.9087869 -0.032448947 -4.5149174 5.582384 1.7827729 0.007359192 9.224464 0.710489 1.3922282 4.681988 -0.5937954 -0.92838407 4.388707 0.8936395 -2.9760907 0.9126401 -5.7512536 -5.4600983 0.23116647 -6.677014 -1.987045 6.316367 -3.1795864 1.7221763 -6.8464627 5.3989406 10.127757 2.4019332 -3.6816254 -3.4284663 -0.30093586 -2.2786336 0.32206848 1.7761123 -3.7223458 -0.4125938 -7.137774 -6.8429813 0.49651077 1.3535058 -5.0101204 4.1110487 -0.06975526 -2.1619594 -0.041827623 3.23357 6.558284 2.9245198 0.022719517 -2.650993 -1.5776923 3.7660413 -4.9309497 2.723545 -6.3571925 0.6108874 -7.6186814 -6.2285485 3.5696874 -6.6724577 0.978802 3.25648 1.3420064 0.012888975 3.008538 3.0913815 -0.95405465 0.8767733 11.862429 8.309398 -2.1626434 4.1975102 4.1828175 1.5829828 -2.5079272 -10.189292 -6.1055346 -4.1274657 6.4457107 6.8954988 -6.556344 2.2941437 0.53717417 7.492831 1.5410097 0.31307748 -0.173383 6.818886 -2.6848373 0.9911944 -6.956252 4.559089 -1.6240641 2.5610511 6.0169697	Endocrocin is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by a carboxy group at position 2, a methyl group at position 3, and hydroxy groups at positions 1, 6, and 8. It has a role as a metabolite. It is a monocarboxylic acid, a member of phenols and a trihydroxyanthraquinone.
6947029	-2.8447475 2.9601653 -0.2703224 -1.246788 -0.4800054 -6.3426714 -8.22655 -2.7551913 -1.7446264 1.8610303 9.752987 -8.95729 1.9779282 15.345719 7.798799 1.9718903 5.7287774 1.6754713 -9.249422 7.735574 -2.3501773 -1.3683807 0.011785239 -8.137453 -0.45771688 0.39399755 -2.747252 12.829815 -2.7478695 -0.6070101 3.8284998 -2.3316467 4.2691813 4.6751657 1.1826017 2.180069 0.32075098 3.3647978 0.4021827 -3.6067595 -2.1416423 1.9073427 0.46666706 -7.4235635 5.353211 -9.400064 7.815237 -7.3846707 3.430272 5.5674767 6.1797576 -4.458443 4.481777 3.3620386 -0.14271297 2.54434 -4.783749 -1.5345268 -4.0407505 -1.1797035 -5.589653 -2.2789023 -6.2899427 7.4448757 2.6411757 -4.8399796 -0.31030044 -0.9632205 0.79323894 3.5673115 0.9689666 0.19768336 -0.79326236 1.3265712 -0.5398912 -3.5055258 -8.706816 12.414894 8.971084 8.071708 0.6179791 -3.6261172 -0.9717341 1.5612471 1.4474972 -3.7807813 -2.202239 -6.721494 14.750194 -3.8521283 -1.4598211 -4.9800887 0.24514288 -0.41551638 2.6940124 3.1746058 1.1418649 1.636714 -2.1406808 -0.876014 0.9409214 -9.424265 -8.550941 -3.1628103 4.015931 4.8860326 -0.52533984 -9.941678 2.3605099 3.7816067 -4.290131 -2.8751304 -4.593362 -1.0691898 9.313925 -4.3208895 1.6695366 0.38398197 2.8691072 4.4784117 4.6487913 1.4494715 -3.4918256 0.12992013 10.359328 -12.207453 8.198864 4.9478483 -4.031227 4.0524697 2.7924595 1.0064675 -9.970283 1.3830802 9.310212 6.676058 0.20379741 -0.8367602 3.9649103 7.6048203 -7.2565317 -0.3812318 -1.8501767 2.256563 7.4875956 -8.103483 -2.0688257 -0.04193726 -5.953572 4.8119345 5.1769533 -3.1091776 -13.772145 2.4772384 -2.0940828 4.072858 5.9496107 -0.20728394 3.0818944 -6.959924 -5.7869306 0.9253432 -4.0804 -2.783924 7.791192 -3.504227 8.5371 6.634202 -2.751478 -3.0365436 1.2501415 2.7698953 4.9542975 -1.2133669 2.2680724 -2.6331995 2.071073 5.2212796 -7.4409566 1.1626108 4.078446 1.0323393 -6.8325996 -4.830587 6.209985 -4.0700865 -6.3198156 3.9957597 -0.2518182 3.5490148 3.1344714 -2.0301 2.6704643 -0.8222512 -5.0468545 -0.34560037 3.1126294 -3.628675 1.809083 0.23217607 5.267891 -5.6413317 4.9314704 2.9441154 1.2287171 0.64924634 -2.860276 0.41002777 2.386027 4.964796 -3.942853 4.4547043 1.1077348 -2.7751234 4.765404 1.1526018 -1.2169931 3.5195153 -0.50339556 -2.02772 7.644351 -9.504862 -5.7587395 -0.7123795 -6.5801353 -4.020453 7.464787 -2.9140468 0.6320271 -4.034662 4.12095 9.267901 2.0326383 -3.7736492 -0.7818085 2.5403316 -2.4578125 2.0215526 -1.4923456 -0.8070066 0.28284445 -5.707286 -2.7649672 0.07692498 -1.5633459 -2.167451 3.9775162 0.5982427 -3.2154016 1.0514816 -0.62401026 6.7368536 6.8974495 -0.070471205 -3.715254 -0.7173778 1.7938995 -7.593586 1.7733126 -4.884023 -3.4139104 -4.087721 -6.2019787 2.3303795 -8.7508 -1.1575446 -3.4237034 0.9430049 1.7276392 5.8809323 2.2460315 -6.811558 -0.21699174 11.347921 10.941769 -6.970078 3.7384558 5.9239545 0.84693444 -2.5592918 -12.95837 -8.10564 -11.035346 6.8505964 8.032353 -5.7356386 5.546956 -0.9711121 7.278433 -0.2472386 0.7765471 1.7109929 10.328157 -2.7450123 2.8307164 -4.842998 0.09473562 -3.9271808 1.7265314 6.674754	(R)-laudanine(1+) is the (R)-enantiomer of laudanine(1+). It is a conjugate acid of a (R)-laudanine. It is an enantiomer of a (S)-laudanine(1+).
5282889	4.7176847 9.20126 -0.4627906 -4.5261064 -0.81769603 -10.89917 -6.377616 1.9932792 -4.430385 6.4343357 7.491866 -5.523179 0.970716 6.430368 1.552567 -2.4401925 6.4551563 4.5429063 -14.032252 6.109252 -4.417001 -5.786427 -3.813436 -9.421114 -8.034744 6.938416 2.3670225 14.372105 -3.1005023 -5.3793707 0.2153442 -6.1701827 -2.235928 9.201607 14.657615 4.041742 -2.7111044 10.972858 -1.8302529 1.5231951 -1.0841666 -4.5122766 2.6336432 -0.033358306 -9.657792 -4.087467 -1.631787 2.2548563 -0.1323977 6.4148808 7.274424 0.9210793 8.368783 4.377541 3.8296323 -3.7859476 -0.5569123 0.75781906 -0.61242753 -5.437932 1.6531138 -9.767558 -1.8594244 14.65318 2.4518013 -4.7432957 2.318882 2.0824747 5.611711 -8.535407 1.4363593 2.4787557 -5.369994 4.416862 1.3715962 0.87563527 -7.689266 9.560096 1.4605108 2.5478475 -7.558079 -1.969132 2.163467 9.572904 2.8566968 -3.4648092 0.45022008 -1.7288206 11.465696 -6.650763 2.8916986 4.3643036 6.819954 -1.2968144 -2.830418 0.90574825 -0.6876804 -0.99176764 2.7429237 0.11117306 4.9459653 -0.7551888 -6.624229 -3.4832227 -1.7777481 7.8155026 -1.7241971 -1.1221195 2.6476643 9.779949 -7.330766 0.25557166 -8.0214205 -2.5712016 3.270544 -0.68435067 -5.9145694 4.504316 7.4716015 7.6841326 11.657874 2.926935 -3.003069 1.2018819 9.537573 -20.041502 10.8013 9.930383 -5.567676 8.206673 8.607191 -4.471411 -6.0088625 5.1635847 9.822607 -3.7184536 4.030196 5.064403 10.589762 3.934165 -2.3936327 0.06994593 2.6297357 6.626416 9.485091 -10.304686 -4.699231 10.488802 -9.3991585 0.2623254 1.0558543 -0.838658 -9.24389 3.2982361 -2.4680264 2.0944738 3.3795495 11.075007 14.49043 -4.0990376 -13.907059 3.49295 -3.0547888 -7.0524063 3.8283887 0.17335711 9.200436 11.43843 -7.4129963 4.804301 0.4355724 9.543293 -1.8983141 2.1365995 -1.9451038 -0.047305778 12.48494 6.454579 -6.930703 -5.02277 0.94478613 2.443896 -8.721581 0.20312534 7.0204296 3.0080094 -5.6926503 -3.7794085 6.956936 7.748418 5.5306168 9.812525 0.06256054 -3.1962228 1.9325162 5.8985634 7.246587 4.0708404 6.7976437 3.07978 -0.34070414 1.385572 3.4411588 3.2201364 5.5362554 -4.84788 0.5929954 -5.01958 1.6764567 -1.5229386 -0.8095987 -0.23624781 3.0283182 -11.902648 1.5463796 0.38563752 -1.6139314 -4.9479284 4.8298917 -4.24787 0.063332245 3.0747924 -2.94306 5.5694804 -14.355465 0.6254962 -9.358754 1.4303334 -4.7896895 6.979648 4.920751 0.49648532 0.5622033 -3.0136569 2.7703617 0.38279745 10.989384 -1.1473746 -8.415203 -6.7192745 -1.8363047 -2.7989745 0.37501347 -4.065694 1.8621858 3.262357 0.0008343756 -3.7691557 -5.430624 3.4536345 9.009353 1.4253907 -2.016401 1.8457339 5.359785 -1.4161944 8.479546 -5.0625076 -10.395092 -3.5533834 1.1157686 -4.7161775 -2.2043216 -3.7165916 3.2573748 -0.50486124 5.3879027 -5.00441 8.695142 -2.5184298 -6.168104 -2.1905444 1.612613 1.2413129 3.8196692 10.917024 -0.79498327 -2.4471278 4.6099157 -5.604313 -8.502865 2.185364 -3.7406294 1.9021163 6.527072 2.5195553 -3.963888 -3.6276357 8.92822 3.9819841 5.4154615 0.8214716 9.617902 -1.9798635 2.3738365 -6.426542 4.0243306 -0.86908567 3.6832378 4.73133	Methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate is a lipid hydroperoxide that consists of 2,3-dioxabicyclo[2.2.1]heptane substituted by a 11-methoxy-11-oxoundec-1-en-1-yl and a 3-hydroperoxypent-1-en-1-yl groups at positions 5 and 6 respectively. It is a lipid hydroperoxide and a fatty acid methyl ester.
4378	-0.8797596 1.0506955 -1.1311296 -2.2859488 -1.9880564 -2.5591338 0.38456333 -0.11498952 -1.5867305 -0.38213092 1.6061031 -3.4057338 0.5798187 0.108825415 -0.26326042 -0.7842496 -0.5788268 -1.4294556 -3.3244905 1.9953212 -3.7327566 -2.567629 -1.1762999 -2.4724336 -2.5456803 -0.20815709 1.267984 2.0437715 -0.8292229 -2.508315 1.2052845 -1.4409347 -0.520641 3.8054137 2.627614 2.86848 -0.83634233 1.0813196 -0.44118446 2.585528 -0.53446376 0.42907202 -1.4363816 -1.0708174 -2.2150092 -0.85164636 1.4798855 0.56560713 0.034042045 3.358685 2.6887388 0.85902643 0.08031136 1.5814897 1.8550085 0.58180135 2.2430975 1.4735439 -0.3124009 -1.4752364 -0.28457332 -2.311327 2.8477128 3.4506981 -2.3527145 1.5223649 2.8689742 1.8229901 -0.0625224 -0.23641369 -0.35113356 3.281455 -3.6414225 -1.2996522 -1.0837051 -0.60581106 -2.746034 0.7056173 0.5077117 3.6199358 -2.0354035 0.2716396 -1.4499842 3.695738 1.3423153 -2.8800213 -0.61203563 0.6401444 3.6511397 0.20847008 -1.3660858 -0.9894655 -0.61172205 2.187193 -0.55027795 2.8819718 0.02631557 1.1339071 -1.7956972 0.55589384 0.8714552 -0.82014173 -1.2974274 -0.80864406 0.19709009 -1.285203 -2.8765004 -0.14361745 -1.3482695 1.8806348 -1.4792565 -3.3001642 -2.7997127 -0.04946576 0.1788814 -1.2933332 1.2636007 3.0167844 0.55008024 2.416327 0.45155114 0.57110727 -0.7935154 0.09830956 1.1573353 -2.5624871 4.7173753 3.1396983 -0.6396476 0.4153101 3.427232 0.25458556 -3.1650898 1.7649628 1.534262 -0.6435636 -1.432248 0.41279045 5.0899525 -0.022607414 -1.9792517 -1.1372755 -0.7429023 1.3492413 2.4044504 -4.499956 -1.2777677 0.9850841 -1.6387556 -0.2553085 -1.0630132 -1.184881 -3.501425 2.3717706 1.4192791 -1.6916921 1.5443482 0.85837 1.9362308 -1.459955 -1.8322566 0.15225682 -1.0556543 -2.5039055 -0.24805433 -1.3835528 3.3007534 2.4256399 -1.4577389 -0.4984464 -1.0889689 2.7614987 0.8257648 1.3693529 -1.3059577 -1.8822738 3.1644962 4.0786023 -3.9049776 -4.5194464 1.94083 -0.6038611 -1.2039465 1.893838 2.3041053 0.9048724 -1.3488424 1.3758813 1.1379384 2.4736686 2.5839994 2.1413841 0.9130964 -2.49782 1.045828 -1.4534214 1.3658655 1.2393839 1.1346304 -0.48259717 -0.59764796 0.7613255 1.0716884 2.2718303 -1.6797764 -0.21120477 1.9283687 0.83067536 1.5153291 0.9932829 1.0965334 -0.7940602 -0.5260733 0.5592441 1.0565548 1.9375918 -1.8956542 0.28388196 1.0058641 0.31237137 -0.40749577 -0.4264196 -1.8651109 0.4100659 -3.197744 0.05741334 -0.6531611 1.6266091 -2.1890087 2.4733412 0.07659143 2.2712553 -2.706107 -1.2615039 2.3055172 0.47422433 0.25399703 -0.0050232746 -0.4741623 -0.08939156 -0.67057276 1.8312223 1.3563677 -0.33787555 0.22883788 -0.92761517 -0.9179318 -0.7421081 -2.0797517 -0.2292164 1.945314 0.8475239 -0.0042527914 1.3693845 -1.4597661 -0.36316356 1.231982 -0.27088773 0.72277695 1.2746773 0.12815285 -0.82166886 -1.3751498 0.51379323 -0.3484282 1.5438458 1.5143286 0.66827935 1.9897883 -1.0566214 0.059881225 -1.4921706 -0.14058183 0.9955683 2.6904972 -1.78203 0.4269225 0.67562175 -0.48541573 -0.8450556 -2.8870628 0.36607608 -0.10227279 2.4853873 3.0770922 -0.2516622 -0.37424466 0.8417423 1.5631115 -0.58295834 4.121099 -0.91856444 2.5168362 -3.457439 -2.4556556 -3.7225816 -2.0544653 -0.17001432 0.77470607 0.76356214	N-methylvaline is an N-methylamino acid that is the N-methyl derivative of valine. It is a valine derivative and a N-methyl-amino acid.
51263	3.8342097 8.174223 -2.7720075 -4.842449 -0.36529362 -2.2719328 -10.244842 4.2123404 -6.5718274 6.4269366 9.955462 -10.103061 -0.06866628 9.962237 0.4758469 -4.513086 7.833597 1.6099362 -7.951662 6.640491 -5.6134844 1.3912036 -6.967138 -7.7787275 -3.2667394 0.018507872 -0.5918728 9.920317 -3.6926305 -9.495596 0.49303243 0.46050957 -2.3091438 7.773498 4.035571 1.809224 3.35726 7.273111 -1.0989603 -1.3413965 -5.099468 0.034157187 6.0404434 -2.6460834 -5.9172473 0.19155352 5.2373114 -6.4113092 -0.85665417 -0.56514806 8.205464 -1.5776969 2.871324 2.6221573 -3.6844149 0.7497962 -0.7012402 -4.869242 -7.0536323 -2.3110943 3.0305355 -5.0387793 0.044121332 11.546973 -1.8355656 1.2820373 -2.4734282 -3.2153354 0.56469196 4.364067 -2.1021075 -1.329722 -4.720306 0.72636175 -1.0860292 -0.641487 0.08959949 10.155767 7.6812696 7.965317 -1.6419926 -4.3163166 1.5432516 7.2687206 -0.4129906 -4.057978 4.370884 0.9036878 14.651903 -5.9888983 -1.3486912 -1.7860864 -0.6055536 0.31772152 -3.5420156 5.6281357 -2.88248 -2.0085542 -1.9521186 3.1985455 -2.441115 -5.075772 -6.572113 -0.4839059 -1.1501943 4.438967 2.6117663 -6.1464534 -4.1431375 10.255303 -3.1347883 -1.1382427 -7.370189 -4.3462334 7.787029 -3.7894251 0.9347352 5.433203 2.3494656 7.7779155 2.3610716 -0.54493 -6.5856028 1.7083849 7.6549644 -10.478196 11.371525 7.6718826 4.657643 7.7178774 9.393863 -1.9651815 -14.125096 9.166213 10.379801 2.7470639 2.5018227 0.279485 6.7506323 5.5970306 -4.2465515 2.4596949 1.4431986 2.92558 7.9987316 -7.3111024 -5.9799066 8.289195 -4.5894566 2.8304663 5.1403275 -3.7385576 -7.916611 1.7508059 -2.5974648 -2.1073184 3.120622 4.557633 8.683399 -6.509457 -6.2828407 -2.6265802 -13.836864 -2.9733918 0.5356141 -6.8351746 15.747204 6.6906104 -5.6300235 1.4650342 2.914374 -0.43489122 7.687202 1.9674132 2.4713585 -2.9442098 4.774815 4.3036275 -8.923193 -0.4057694 6.2500024 2.5716891 -5.002168 0.53545594 6.801436 1.0204096 -4.700836 7.244561 -3.0291467 1.6447406 10.271758 0.6621369 0.97793156 -4.1067004 -1.0820462 -1.9522784 1.5125198 -0.59792876 1.4911152 3.6436946 3.765449 -5.55646 -0.6041025 3.1578617 3.0979648 3.9552019 4.8096056 -2.4053004 3.7564049 6.0213704 -0.6691243 3.4203618 5.856744 2.2099233 7.0114465 2.0205421 -1.7888274 -0.7071253 -2.9052165 1.0057696 4.5500894 -9.299994 -7.892426 -3.4600205 -10.532918 -1.8797956 2.9594123 -3.6445594 1.138493 -0.8256229 2.036477 4.598767 0.97530955 -3.7237964 0.667469 4.8612447 0.2677694 1.2360471 -0.76562804 -2.3706303 0.3150964 -6.7092485 -7.030691 0.80391896 -4.6175013 -3.850764 5.9620256 2.6627383 -7.8191257 1.1325208 7.145237 4.583543 8.191544 -2.1098404 -4.4549875 0.75156236 3.928735 -5.737428 -0.51666564 -8.931494 -0.5700007 -1.5002279 -7.6834755 3.5632834 -2.3830934 -1.5013018 -3.3539004 -0.83078533 3.6122339 4.2265663 -0.27128124 -2.7050087 2.3594801 7.2073708 12.692835 -4.775475 -2.7994585 -0.5068475 -3.6303434 -4.3407207 -8.995271 -4.517796 -6.3025136 3.5866222 3.5924635 -0.32222635 4.5947127 -3.394714 2.2224002 0.03504765 3.8693638 0.8202579 11.065051 -3.5439017 3.9514644 -9.093447 1.5320876 2.852937 1.291445 5.520776	Alfentanil is a member of the class of piperidines that is piperidine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an intravenous anaesthetic, a central nervous system depressant and a peripheral nervous system drug. It is a member of piperidines and a monocarboxylic acid amide.
73356	1.3980967 10.139853 -1.4685276 -6.7315726 -0.9012136 -5.9502225 -12.565498 4.6396165 -9.806709 3.4175828 8.359688 -8.374129 -1.1358984 7.899453 1.1635242 -1.8474326 3.8127065 2.3139577 -8.248237 5.684718 -7.392083 2.5462358 -5.4625287 -9.985307 -0.76858145 -1.1242281 -1.7190989 12.044557 -4.797803 -6.8751907 -0.5818281 -3.5707645 -0.438178 4.1260576 0.82490116 3.1189125 5.7534614 3.6433303 -4.142112 -0.40909517 -7.0936975 -0.4282711 4.501247 -3.218197 -5.5946474 -2.2305677 7.9662466 -6.3837295 -1.7768682 2.4179552 8.841166 0.3656476 2.1230955 -0.9878926 -4.5355034 -1.987403 -1.9797541 -5.016093 -6.521557 -0.6271671 -0.14813152 -4.819649 1.2783585 9.093391 0.080004245 4.050977 -1.820761 -1.9416039 0.20859474 3.868732 -1.8109455 5.0892224 -4.0605006 0.96192664 -3.1158726 -0.0008310452 -0.8213047 10.466239 5.146679 10.052782 -1.9528809 -3.326648 2.0652654 3.5779426 -1.4641786 -7.1964507 5.204104 -1.0705061 15.296141 -2.0506089 -1.569258 -7.5249634 -2.0900908 1.9792786 -2.5778656 6.298905 -6.0294585 0.48332092 -7.1955123 1.8392923 -2.2681696 -3.981785 -6.451382 -4.571744 0.648411 1.7167671 -0.09082824 -4.145308 -1.6072298 4.145588 -1.0906755 -8.429622 -7.443996 -0.6514299 10.044584 -5.4369764 1.9524996 4.007033 1.8444633 6.82908 -0.14648105 -0.8331899 -6.427684 2.6082358 7.6512356 -9.429162 8.017268 10.217646 4.0094595 1.7071359 9.0148735 -0.73519033 -13.324588 7.6721697 6.851127 2.6639748 -3.76359 -2.6576986 2.6715558 2.274473 -4.6054535 1.4578494 1.4682081 3.6950717 10.424931 -8.871242 -2.95448 4.9906797 -6.834841 3.4920282 8.456168 -6.1730146 -10.567322 2.2044766 -1.5380902 -0.08467676 3.2921581 2.6188245 4.2601666 -7.4355 -3.1714418 -2.7526197 -9.08893 -7.250156 0.8410413 -5.345316 14.894626 5.3996887 -3.314332 -3.1073718 -2.5956428 -1.8243144 6.2977967 0.22225216 1.8583871 -4.7194853 5.5887694 2.3647656 -11.910866 -4.960368 9.95814 0.3600004 -5.8685803 0.87548107 6.902661 2.6408436 -5.3699064 6.085405 -3.1420665 3.7832453 9.577257 -0.658989 0.20612507 -4.4698043 -6.6678824 -3.4094276 2.9051938 0.35975054 -0.45090723 0.9005275 2.6796098 -8.699961 1.4259835 3.791658 3.3659964 2.2693236 4.5568094 -2.7603757 5.19177 5.8910427 1.2964289 3.6860435 1.5737909 1.6174203 4.7258153 0.24001813 -2.2029576 0.6239478 -0.5805119 -1.0873852 5.5245514 -9.617992 -7.090288 -6.8503118 -12.5495405 1.3027108 3.341919 -2.7392635 -0.934578 0.24559 2.1311867 6.7885294 2.3583934 -2.4159346 1.7609756 1.2184937 -1.1701044 1.7452654 0.7844453 -1.898296 0.046893246 -5.562861 -5.5191216 -0.3351723 -2.6365016 -4.1696315 2.3226604 1.0149498 -8.274335 2.833591 7.3264103 7.7944884 8.631745 -2.3502574 -5.9062505 0.6674728 4.294074 -4.1027856 -0.31199118 -6.7549453 -1.1781228 -0.82312095 -6.445078 3.366675 -3.4128704 -1.5436931 -4.316015 -0.6047059 2.6075032 5.410693 0.184679 -4.464694 0.10435256 7.4229207 15.413199 -5.5533743 0.07260606 2.1105537 -5.570286 -1.6259766 -9.966733 -6.686147 -6.939181 6.65717 5.8609443 -0.9409745 4.4603763 -2.2847576 3.0726426 -1.5394309 2.5354183 2.2159758 9.559555 -7.2904887 1.910362 -7.9305615 -0.33492574 0.026459776 -0.58462965 5.2156415	Eprazinone hydrochloride is a hydrochloride obtained by combining eprazinone with two molar equivalents of hydrochloric acid. It has a role as a mucolytic. It contains an eprazinone(2+).
5283208	2.1092107 9.798157 0.82044166 -5.8740244 -3.3868885 -7.366019 -6.0275717 3.3074462 -7.969709 5.7515936 8.82129 -7.6081295 2.4626257 3.0420108 1.9026132 -2.7190757 3.1951082 4.0333405 -14.18555 3.545008 -4.8180404 -4.842872 -0.5416074 -10.341815 -6.1553035 6.713375 3.8384807 11.346241 -6.1858983 -7.216568 0.20722371 -5.622684 -3.006473 6.481368 11.429001 7.8623443 -1.1832701 8.419391 -3.3153708 5.853319 -0.28288504 -6.520469 -1.1393067 -1.1317557 -9.66192 2.312084 -0.6791613 2.925986 -2.8558218 5.7854114 7.5446854 5.0411606 6.6413193 5.9334383 3.291074 -4.324741 0.1316661 2.291493 0.4678495 -5.8675275 0.100168884 -10.944722 1.5907924 11.191764 2.0228264 -0.10595094 3.4565363 -0.52020717 3.0051997 -6.380254 4.466523 1.8754674 -6.038587 2.2565074 -2.190788 3.208225 -4.8464985 7.1235876 3.654365 2.4527538 -5.440314 -0.8028709 3.239496 8.622563 2.0942428 -3.6271875 0.032620557 0.81289625 11.302894 -6.140971 2.2662048 1.014244 6.3832607 -1.7601106 0.13084766 2.987145 -0.74851304 0.86989737 -0.08952358 3.0417833 5.52399 0.72853416 -6.61699 -4.138824 -4.4188943 3.3668184 -3.3686194 3.995678 3.198736 6.162889 -5.81363 -0.8934932 -11.166555 -4.6504846 -0.23562884 0.25373486 -7.2602463 6.773586 5.8260317 10.057855 10.632293 2.7048972 -0.9127453 2.0035982 6.81332 -14.460446 8.689972 13.248562 -5.980412 7.045998 10.246716 -3.983258 -4.6484194 1.3220651 8.42711 -5.9767575 1.5062315 0.52401197 13.567471 1.5431304 -3.3353305 0.7350172 2.391106 6.716819 9.358523 -15.290643 -3.5158706 7.5081477 -7.3782682 -0.15177539 -0.7694053 -2.8684633 -11.921276 4.0257382 -1.2353938 1.2919408 1.9732676 10.042102 13.459276 -2.9444225 -10.201253 6.02884 -0.5807716 -6.516589 7.127814 1.2151283 5.568846 6.5605235 -2.6125374 6.055819 -0.20425862 10.575816 -0.56120026 0.5335326 -3.2833695 2.328574 13.390131 6.002738 -7.0016913 -9.049976 0.066314876 1.0940242 -8.744882 1.3952266 7.6859193 3.6717737 -3.8621178 -2.195602 5.8954244 7.7485385 3.4912095 11.541111 0.4142325 -3.9925826 3.5288548 5.3665648 5.574298 3.903164 4.744332 0.47165406 -0.23928729 2.2300692 2.7211556 0.16051127 4.639192 -4.028161 -0.1713218 -4.489021 4.66665 -1.9102885 0.3887354 1.7733968 5.7878675 -7.471009 2.7145562 -1.3012477 -1.6641035 -4.786962 7.410495 -4.5586224 -2.9501898 6.863459 -3.2449825 5.4798927 -15.18375 3.3381853 -7.809281 1.6886656 -5.310469 7.550634 3.3523784 1.6805623 -0.96370006 -4.141617 4.5894284 -3.712523 8.253336 -2.5476556 -8.230492 -6.6231446 -2.9967678 -2.3092635 2.6398966 -4.2841916 4.764709 4.2499495 -3.880075 -2.1755865 -5.2137246 9.043597 8.707036 1.850466 -0.6000653 5.4425993 2.6655238 -5.7724924 9.486435 -2.5038774 -7.8302045 -3.033774 5.094475 -5.181306 -3.575362 -4.270279 2.6094177 3.7464533 7.760827 -3.5077665 8.02528 -4.3862886 -2.601846 -2.2636251 -2.2510517 1.3818041 2.6126857 12.541897 -1.8525431 -0.1324226 6.3612347 -3.919876 -6.7349114 5.52951 -1.4141654 2.7315836 9.47278 5.0762606 -1.5396689 -2.0323236 8.871826 6.893402 5.8578873 0.96801335 7.101265 -4.926559 1.2913704 -3.7862523 1.0232192 1.6759878 2.7276938 2.081761	Trioxilin A3 is a trioxilin having (5Z,9E,14Z) double bond configuration; and 8-, (11R)- and (12S)-hydroxy substituents. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a trioxilin A3(1-).
91666405	3.49984 9.164471 3.2295213 -9.001146 4.457221 -8.089614 -1.897398 8.949784 -4.4534388 5.159409 7.901373 -10.079763 0.5262809 -4.1628623 -1.4247696 -5.3327575 -0.9319318 5.5464044 -14.470673 2.6176999 -9.409011 -7.7930665 -2.867026 -16.859444 -5.1264195 9.634071 2.0761487 10.152319 -7.9573393 -8.153817 0.9014379 -6.0067267 -1.6858953 8.759284 9.84568 8.044179 -5.016821 19.423569 -3.6592445 7.544423 -5.056701 -9.1919 -2.1163492 -4.4207287 -13.772009 0.13817199 -1.6424935 4.1334853 -1.122144 9.18438 10.515777 4.2022696 7.6823587 6.8579087 7.9081798 -9.598267 2.9659176 -0.7047267 -0.90568465 -6.360076 -1.3582423 -13.151807 5.5553412 15.897597 6.3168035 -0.035706475 0.85817814 -2.884753 4.4540205 -0.3823991 -0.547439 0.14892796 -7.8020897 8.3793 -2.7323437 1.1809323 -3.4407172 7.6116996 1.6242132 2.6079311 -9.45368 -4.3120756 -0.16180442 7.0929003 2.484226 -1.1622941 6.608608 5.6815443 16.857937 -7.0977488 1.7459974 7.368716 6.7498307 -0.47127074 0.16453446 -0.5383632 4.4850106 -1.9247959 7.06956 9.114721 8.80476 7.879209 -7.477492 -1.74598 -9.66849 4.4448824 1.9814835 2.1684644 4.6551075 13.458672 -8.216698 4.7347145 -10.356496 -1.2498002 5.139837 -1.5998677 -3.3846793 4.1007614 6.5123672 11.438061 14.473256 5.032781 -13.685836 -0.68047243 5.1621094 -17.786211 11.532699 13.591114 0.7805159 10.329833 14.534873 -6.9126873 -7.026226 8.200648 11.588053 -3.4411333 6.149698 3.6612048 19.840883 1.0526496 -8.003913 0.5762973 0.06863518 7.9902754 16.669052 -19.743076 -5.515716 17.21005 -12.393326 3.5625956 7.062043 0.60881287 -9.687467 3.8239691 -7.683474 5.742914 11.1181755 15.78562 19.67466 -2.846775 -13.487883 1.1374147 -10.808556 -8.715854 11.260835 -0.72442514 11.710175 10.440761 -8.517891 8.612837 6.1019487 12.024674 0.67764884 -0.9624466 -4.004158 -2.247279 19.897228 8.47832 -13.812692 -16.279406 0.99219424 1.0070566 -6.9678593 2.4117506 10.218206 6.2218714 -0.2035508 0.3965277 6.3874025 9.67323 4.5692677 16.795929 -3.369471 -0.73574835 -1.931454 2.918734 2.1534562 7.6492953 3.855051 0.993316 -10.298308 -3.0281317 6.620948 7.692365 2.922161 -8.591837 0.17337658 0.65636706 0.49686247 4.1165023 -3.5061104 -1.552219 4.97867 -10.181786 -0.9236734 0.9405247 -10.009119 0.2050721 12.758953 -4.3575096 -4.7017426 6.5467896 -6.0098753 7.1874967 -21.931725 0.22564 -6.825353 2.5616922 -6.801269 7.986555 -0.5362314 4.205645 -8.403584 -6.2316294 0.7510631 0.099643745 14.910409 0.64462197 -6.173739 0.84118277 1.2057133 -2.9532745 4.83595 -4.931233 8.142643 3.1622493 1.9990809 -4.735467 -3.6794808 8.990802 8.808642 -0.092351705 0.35168698 1.9965789 0.40612152 -3.4340022 7.1595416 -12.206228 -8.124471 -4.6590033 1.6587517 -8.404463 -0.38301647 -5.682912 9.064544 -1.644211 2.4476304 -6.7241955 10.082227 -6.0771246 -5.479545 -2.2142613 3.1163318 -0.4313176 5.803411 14.569239 -6.1866155 -9.930604 8.024553 -3.4591115 -4.1172404 -2.801758 -5.008675 -3.3374615 12.562551 1.2082214 2.4101765 -0.42282018 8.901372 4.108497 11.24351 0.12091176 8.58295 -1.4474273 5.000912 -11.141953 4.0082493 0.9061848 7.0499077 8.11215	N-icosanoyl-sn-glycero-3-phosphoethanolamine is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as icosanoyl. It derives from an icosanoic acid. It is a conjugate acid of a N-icosanoyl-sn-glycero-3-phosphoethanolamine(1-).
53359706	-3.127683 2.555262 -0.7246233 -4.7856207 0.15093942 -8.140816 -5.5989795 0.1771909 -5.2487173 1.9343331 7.7989078 -9.718961 2.808674 10.195327 5.069238 -0.7577547 1.6991638 0.34730497 -10.041127 5.0963745 -6.0483837 -3.3716447 0.0769764 -7.5421724 0.062078223 0.3432747 -0.56906176 9.535533 -3.0192907 -1.8816454 0.8476969 -3.594005 1.3242266 3.1110651 0.79414314 3.5305557 0.7211638 1.4863713 -0.018722579 0.5070742 -1.5034126 0.36580944 0.055593073 -6.371084 -1.5416858 -5.958295 6.890108 -3.188724 0.5969122 7.474524 6.076984 1.148817 1.525675 4.0182977 -0.7843586 0.25027385 -2.829581 -3.4221156 -3.6521335 -1.6456653 -5.071699 -3.360239 -0.85725415 4.342605 0.19441023 -0.6354821 1.5470871 0.24389738 -0.82519466 2.5436676 0.23639706 2.7011898 -1.8714627 1.2278606 -1.9691339 -2.2183552 -5.2296352 7.521105 5.2144785 6.861631 0.31469613 -2.0035498 -0.15579423 0.5189559 1.1449586 -1.6536156 1.5444299 -2.4515917 10.349425 -3.3051932 -1.1706887 -5.5611463 -0.46616423 -0.9520248 1.7124149 3.0355012 0.09569199 2.8811667 -6.853236 0.19779298 0.5932183 -4.038268 -5.9557643 -3.612576 4.1823125 1.3148818 -0.41633278 -4.214787 1.6668789 1.9113966 -3.8830168 -5.7891154 -6.528959 -1.2738068 5.377664 -3.0996573 4.683855 1.2934886 1.6132474 4.95109 2.294093 0.971667 -4.6771045 0.59898555 7.6630807 -7.7207828 4.754211 8.362204 -1.178778 0.29300553 6.803966 0.5304712 -7.877668 0.58616775 6.115732 3.1018822 -2.7101243 -2.242799 5.3444014 2.2775137 -4.213794 -1.1600883 -1.4110621 4.2275367 9.536339 -9.64149 -0.4449078 0.06185752 -6.1039176 2.302642 6.4957104 -4.4854846 -13.038278 2.9493117 -2.826192 1.3230333 3.9689765 2.17514 1.7560188 -6.5333056 -3.4863794 0.35744298 -1.3984321 -5.7476363 7.0668116 -2.4260268 10.35223 4.2829213 -2.4041026 -3.0337803 -0.8696997 3.6773527 4.22531 -0.17431763 0.922856 -4.2459354 6.156879 2.2647543 -8.782972 -3.7004154 7.5349708 -0.80182344 -6.3452797 -0.92633396 6.23834 -0.38664985 -6.2113104 3.8304067 -0.24645188 4.398414 5.8540626 -0.15213802 0.16937771 -3.7203348 -4.1281133 -0.8649289 2.48451 -0.07024866 0.32930356 -2.06494 1.399917 -7.125663 2.3556123 2.5363913 0.21164052 -1.1575131 -0.267882 -0.71409255 5.9333763 2.6454785 -0.6194823 4.176691 1.2555407 0.4868347 2.5217657 2.3232253 -4.462266 4.2620664 0.79619944 -3.3956017 2.1508534 -8.503076 -5.7886214 -0.68117005 -9.078742 0.5447038 6.0313597 -1.3680159 -2.173962 -1.5667155 3.521401 9.384394 -0.092187 -4.508735 -0.1536443 0.8172679 -1.4187056 0.52933526 0.37014633 -0.6658707 -0.715811 -2.058282 -0.19850343 -0.8482506 1.4749072 -2.5340967 1.0122015 -1.8798553 -4.155091 2.090546 0.69995314 6.328496 2.268504 1.2419637 -4.2658916 -1.202347 2.2697124 -3.6056657 -0.14897461 -3.714009 -0.60125715 -3.7404647 -5.167133 3.8660598 -5.4548545 0.8789408 -0.59961593 1.2847947 1.340442 3.2264745 1.6346008 -3.6729648 -1.3673884 6.746947 10.392911 -4.432349 4.316298 5.850644 1.4413326 -0.7849511 -7.781967 -5.829934 -6.522131 8.139892 7.4574776 -2.2063816 3.8202233 0.6005431 5.9718413 -0.22362554 3.1907387 2.018081 6.5905504 -5.006583 -0.04529107 -4.950097 0.6409898 -1.7093449 0.6633667 4.222401	(+)-(8S,8'R)-4,4'-dihydroxy-3-methoxylignan is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 4 respectively. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols.
56833383	2.1408203 8.1854925 -4.299192 -6.415412 -6.2054834 -12.243614 -10.834897 0.35474223 -2.608775 9.713903 9.386747 -11.226613 2.7479885 12.916319 4.0915985 -3.7741807 8.572827 -2.3547878 -18.882278 5.818268 -6.0218754 -14.791936 -6.9753156 -7.144791 -9.581543 1.2097042 3.4008937 19.624075 -3.1516027 -9.840529 -0.8387714 -5.4995327 -2.7222729 8.407828 14.056443 5.61069 -1.1700894 6.0005155 -2.7120755 3.0601845 -1.3627179 0.36653268 4.7774873 -6.8408527 -4.4409294 -5.4388843 0.5839505 -1.86004 -1.1103634 9.005983 11.2914 -2.901239 5.550539 3.479812 2.6447978 2.841831 -2.8180063 1.2470022 -2.0212855 -3.4881585 3.1084125 -7.623867 -3.443448 12.639425 -2.9338412 0.26204118 6.873907 11.058661 1.425399 -4.527284 -0.43911636 5.5246973 -11.870906 -0.25613093 0.55945957 -4.158807 -10.641902 13.706264 6.9024744 10.032091 -5.388926 -0.9847318 1.149732 11.259478 3.0909624 -7.1826015 2.1905038 -6.6291723 16.924349 -8.201553 -0.59903187 0.24793324 1.9588313 0.10890152 -5.2391458 5.557338 0.74706554 3.7942264 -5.985119 -2.4874196 2.7781887 -9.439965 -11.596537 -3.4882603 8.568202 3.4515116 -2.5764112 -5.384619 -3.2917445 6.9162383 -7.578177 -2.8708649 -7.869121 -5.7415543 8.35373 -3.869172 -1.2406906 4.3706617 7.3811917 10.553853 6.818246 -0.49189657 -3.4228544 -1.0225408 8.366475 -16.09234 14.747927 8.7796955 -5.9725075 6.1354146 9.529774 -0.0338068 -11.788836 5.1591763 13.276209 2.1356447 2.780139 1.9481015 12.264045 11.948503 -2.7745998 -0.6738081 -5.3510075 5.5188875 6.75169 -12.717043 -6.5985103 5.5385833 -7.5803533 -2.7949584 -1.2607567 -2.7824273 -17.669317 5.793893 1.9768938 -5.2027893 7.1000814 6.944032 7.9069633 -9.165219 -8.628172 6.775658 -1.484528 -8.045643 1.157527 -2.0315826 12.715718 8.7024555 -11.480482 -4.601545 -2.2678082 12.447362 2.46037 3.1688423 -4.680731 -4.978326 6.800517 9.094068 -4.664981 -2.1625485 1.1937257 0.6588646 -13.939647 -3.3982105 4.8543983 -2.6649647 -12.514047 5.10086 2.4533148 5.3276606 7.1890907 8.184101 2.7050254 -3.8693683 3.3357522 1.7852693 12.267978 -1.2022598 3.1298797 4.251376 1.2644858 -4.237017 2.4378424 9.02767 0.8406269 0.6220351 5.0377655 -5.6467156 7.662966 2.4693112 1.6925452 3.8945463 3.3120637 -6.841822 3.2522013 2.108496 -1.0413333 -2.510412 -0.8173065 -2.0293374 1.8588377 -3.5526545 -4.571532 3.5956304 -9.306995 -1.1080607 -1.7672817 1.1078076 -0.9132799 1.452281 3.9918342 4.8287544 3.9243228 -6.775056 3.5431848 -0.038232364 3.5430567 -4.286525 -4.8610144 -10.190861 -7.2465363 1.0709766 -3.327829 0.2940008 -0.5448068 -1.9972525 -1.6588118 0.059074245 -5.41437 -4.3313828 7.4704475 3.1161532 -4.6885433 3.4360476 -0.44350874 0.22481003 7.481825 -1.5468957 0.23048446 -1.1452391 -3.8366494 -5.391101 -7.7634134 0.5784753 -4.7050123 2.1668785 6.878461 0.5895591 4.4729733 -1.1301862 0.9175443 -5.842456 -1.9142612 7.443696 5.083732 0.44576043 1.930204 6.5143304 2.0038419 -5.202518 -15.447958 2.3379486 -0.482275 7.9223785 4.564642 -3.3681664 -7.0574694 0.8576617 9.371929 4.6513314 2.5279264 2.2143762 11.009458 -0.8398705 -4.398359 -12.347322 6.624638 -1.1344174 -0.09943886 9.154685	Longirostrerone B is an azaphilone that is 7,8-dihydro-6H-isochromen-6-one substituted by a hydroxy group at position 7, a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 7 and a 5,7,9-trimethyl-2-oxoundeca-3,5-dien-1-yl group at position 8. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an azaphilone, an organic heterobicyclic compound, an enone and a tertiary alpha-hydroxy ketone.
5566	1.8408599 9.740994 -3.824059 -2.1641243 3.2105434 -4.6143026 -15.561091 2.0778253 -8.4632225 5.835306 8.325403 -7.88469 -3.2154267 14.051423 -0.20833386 0.2963372 9.476583 1.9974556 -7.266963 6.919357 -9.049591 4.0527844 -2.969246 -9.980594 -1.6953642 -0.32832614 0.25821918 10.701918 -2.908435 -4.671576 -2.8803065 1.4993086 2.1481473 6.405945 -1.4396446 1.3357952 8.56145 3.7619343 -5.9094534 -2.7166078 -5.816492 -2.8198225 6.878938 -1.3334428 -5.604919 -1.2714821 9.422237 -8.2569065 2.2615154 -3.9932857 5.6791244 2.6609316 5.651598 -3.4705892 -7.970401 1.375019 -2.6400874 -6.5263247 -7.081669 -3.726416 4.758946 -0.60634166 -2.1082432 4.57492 0.59705746 1.5575134 -2.0344346 -1.2811469 0.424521 2.848885 -1.2642044 2.426734 0.36810467 -0.21808136 -2.6132455 -4.4594955 0.9911755 9.846425 12.544152 5.359579 5.6790347 -4.730256 0.6638557 3.5020223 1.6842747 -4.977195 4.247108 0.10269021 15.0517235 -4.321726 -5.153831 -9.276321 0.31668943 -0.105068065 -3.4192145 6.5085225 -3.3815072 -0.30947024 -7.216217 6.73128 -0.8168241 -6.055191 -3.5614986 -0.36349145 -1.8800367 6.5269594 0.9806195 -1.4114275 -0.09556316 7.7824655 -3.927963 -2.7806306 -4.905302 -5.192123 7.1742673 -6.341013 -3.7493212 3.337409 0.8257793 7.2247224 3.2492661 -4.75874 -6.8419647 2.11697 6.5846615 -11.0934305 10.4477005 10.321114 4.0715537 7.239569 6.4485083 -5.857771 -14.8979225 7.6778855 8.590862 5.0558805 0.05563434 -4.0238724 0.20087393 3.2335365 -4.485891 4.354578 7.67574 6.2585516 13.130648 -8.110634 -6.8311343 9.300013 -7.535325 4.282163 7.9460135 -10.004123 -5.8608007 2.5048409 -5.331029 -2.969793 1.7753901 5.2023973 4.298278 -5.0010324 0.19084181 -2.077531 -12.615043 -3.4714272 -1.4841158 -5.309218 14.679989 3.8200018 -2.240529 -3.5792494 -2.8950582 -1.6360867 10.814853 -0.95038795 7.9590864 -6.2086678 6.1811185 2.4726548 -10.390093 2.93968 12.473728 2.782388 -4.170851 -4.3104725 8.155584 -0.32699585 -7.395817 6.5866227 -1.5324789 4.1173077 15.972804 -1.1384842 1.1205459 -5.4201484 -5.293354 -1.5531895 0.38587114 -1.5869309 -1.4340891 5.5953593 8.267975 -7.5697236 0.41498858 -1.1890268 3.0217798 4.3578887 -0.080750436 -6.5978513 4.5330615 4.188753 -0.4253 5.754469 2.9617202 5.618292 8.379965 2.0131814 -1.8837609 0.27958745 -9.030861 -2.3053532 9.906771 -12.102148 -8.21527 -12.067657 -10.037026 -2.809961 3.0197394 -4.8150177 3.3191478 -1.3012495 4.7937064 10.521678 4.895478 -2.1677012 -0.46688727 2.730465 -3.9070728 4.337935 1.0005796 -1.6994003 1.7244524 -9.925986 -7.7824025 4.028736 -3.5290027 -1.0303057 7.3465486 4.168568 -9.507558 3.9839976 7.7866836 13.416239 11.95002 -2.671941 -9.741158 0.8548882 5.3181267 -6.7762733 -1.2682259 -11.225946 -0.6866821 -0.7413243 -7.7341585 3.029348 -7.4907346 -3.760646 -2.9025726 -1.1940559 3.5745852 5.784531 1.5003729 -3.597747 1.4911945 9.76187 17.238127 -6.2190504 -1.1334373 2.8410766 -6.8027315 -4.950182 -13.818516 -3.8013055 -10.834748 5.2127075 4.702602 -2.0126054 2.3129597 -4.7112064 1.9031574 2.036964 2.8804417 2.8827267 12.3471985 -5.153361 5.4629803 -8.962482 1.0109794 6.501322 2.2870543 3.7628891	Trifluoperazine is a member of the class of phenothiazines that is phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor, a calmodulin antagonist and a phenothiazine antipsychotic drug. It is a N-alkylpiperazine, a N-methylpiperazine, a member of phenothiazines and an organofluorine compound.
5280633	2.0967226 6.038421 0.237904 -4.5751243 -3.3403218 -11.546658 -1.9822829 1.0715284 1.8905649 4.3795896 8.064542 -5.932843 0.69700193 6.435884 4.7611675 1.5834727 7.566475 -1.5150399 -13.422522 8.054984 -2.897129 -10.748835 -3.32883 -5.518831 -3.149127 -0.27853823 4.2073197 9.486864 -1.6228986 -4.0989327 0.22761038 -2.7494082 1.759116 5.829344 7.780193 2.5545397 0.5808388 5.8223486 0.59578997 0.81377614 -6.0706325 5.112612 3.4847467 -3.639763 -0.075921655 0.4562799 3.1901023 -0.3981268 -2.6299734 7.321556 7.3989873 -1.4883902 1.2684643 1.8851248 2.169341 3.348848 -5.5842686 4.922868 -1.1944064 -0.7397001 1.9556674 -2.6869502 -1.4795082 7.3777966 -4.7655687 -0.50922084 2.6088557 1.8634287 0.47238618 -2.3986826 2.7283473 0.9333553 -6.248619 1.3708049 -0.8003619 -4.1404386 -9.315601 9.918865 5.8687396 7.489846 -3.1029632 -5.9972634 -1.4238731 2.9294314 2.2383163 -4.540294 -1.5147902 -2.1419528 7.9145064 -2.913973 0.73416847 -3.6650465 -0.45254216 2.9978306 -0.4577924 1.2148999 4.3011518 -1.3540133 -7.228345 -2.571692 4.559671 -5.2357 -8.806659 -2.2329564 4.9144607 2.9546182 -3.3520591 -4.796945 0.7002975 2.264541 -4.41036 0.042994663 -0.21035093 -1.5604796 9.939444 -4.917506 -0.05408198 3.6336317 4.0970945 6.2559037 3.4427204 -0.0922781 -5.423128 -3.5244753 6.902565 -9.339753 6.0220942 7.1617813 -6.5947 4.201135 0.401173 1.7907512 -12.446013 2.9936693 12.434633 4.434793 0.84768003 -4.3181353 9.597469 8.679149 -2.0727746 0.7006107 -0.6365885 2.8585472 10.747885 -10.137256 -6.104238 5.6194687 -4.137289 1.630056 3.96035 0.77085567 -10.624478 2.488702 0.73208904 4.224505 8.150576 4.394685 5.688552 -6.147463 -8.555315 0.13056396 -1.9106396 -0.99775046 2.8088198 -2.9668303 15.294962 6.5538764 -7.499866 -3.957365 1.6090496 6.2451057 6.0570183 -0.13421556 -0.49722093 0.9823903 7.756494 4.965053 -3.9190807 2.4648545 0.6027646 -3.1275187 -11.6270485 -0.43198496 2.6494248 -1.7191257 -4.7152452 -1.147223 -0.62759614 -0.0488939 7.2015934 3.5064516 3.8367062 -0.6116131 -1.1699404 4.384354 8.604886 -0.72661865 1.4357076 0.9410424 0.670433 -2.5771894 3.8296149 5.8003507 1.6981293 -0.75184625 2.5044131 -2.1128283 5.971099 4.5294833 1.4862909 2.6209555 -1.6234565 -3.0200777 3.965229 1.2174461 -1.7381797 -1.5230142 2.0797813 -1.8013574 1.3743405 -1.4485778 -6.336562 3.6503692 -6.0231276 -2.3544855 -1.1684582 3.5825098 1.8018149 0.28759217 5.1664777 6.6527824 1.3321576 -1.20673 -3.4134545 0.1544898 0.5509373 -0.34616706 -5.7004514 -6.7784204 -1.0049845 -2.2647986 -3.0380886 1.2115524 2.2839818 -1.6966565 -2.19605 -0.21756521 -3.3811078 -0.14787766 4.013259 4.2782683 -2.019514 2.8340294 -0.42292428 1.8901072 2.2842069 -6.4237 0.2926482 -1.4254569 -3.567175 -5.886428 -4.015097 -0.16764802 -4.57987 -0.32047933 4.8611765 0.9645379 4.1267996 -0.22928873 2.014756 -0.8202002 -0.60277414 7.605011 5.857782 1.7995036 0.6797147 1.90754 1.6411786 -0.07001948 -7.0731483 -3.0824606 -2.2386541 3.2730372 3.3212352 -6.037054 0.6681185 -2.1823556 5.705635 2.7316985 2.877128 -4.643502 9.691385 0.34431952 -0.4437256 -9.115313 2.2260144 -3.729753 5.8434286 5.014752	Trans-5-O-caffeoyl-D-quinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 5-hydroxy group of quinic acid. It has a role as a plant metabolite. It is a cyclitol carboxylic acid and a cinnamate ester. It derives from a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a trans-5-O-caffeoyl-D-quinate.
52921814	4.52532 9.67263 1.4263695 -7.548688 -2.008044 -6.430971 -7.8499637 1.401167 -14.132408 9.610986 16.873577 -8.771459 6.0459476 1.6912353 2.3510628 -4.5879297 6.316001 8.801138 -14.705925 2.873611 -0.5047245 -1.0262723 1.8038847 -12.491444 -6.526313 7.9012485 2.1599917 14.630014 -6.4392166 -7.400011 0.24072188 -7.5603623 -4.8719907 5.677804 17.337889 10.230085 -1.1297035 13.608174 -0.22528431 8.2528 2.5238695 -13.324506 -2.9164538 -1.8667163 -11.650183 3.634911 -0.691519 2.6164393 -4.0433745 6.175748 11.337492 8.275292 10.00197 8.640066 3.5638928 -8.139715 -2.4309692 1.1595784 1.1174479 -5.7975235 0.3648398 -13.513086 -1.5214593 16.922056 4.8249044 1.3582171 2.2048826 -0.17006627 6.2597003 -13.759757 5.6815 -3.696889 -4.6007237 2.6236944 -0.9313228 4.404669 -3.1858861 11.288661 5.7709813 2.8902164 -5.1821346 1.0837384 3.8455055 15.128878 3.367019 -0.78486216 -2.3408937 -0.71561253 14.220062 -12.035693 3.2929218 5.134884 11.699373 -4.142447 -2.8718338 -1.8160316 -1.408097 1.1978267 2.668786 6.552842 5.7653437 1.9265944 -7.3811016 -1.0951319 -11.383147 8.65315 -0.6233681 1.9663496 6.6978183 10.256841 -6.1338253 3.1151693 -14.872434 -7.114162 -1.6395389 2.9498413 -10.114713 10.797331 8.733173 12.567693 18.846384 1.0904715 4.012334 1.1918243 12.846405 -25.106178 12.021652 17.981121 -6.5103 14.041017 13.5081215 -11.489156 -5.616049 3.0550463 10.780144 -5.9590526 5.9657016 0.35773122 15.561352 5.1511183 -4.4505076 0.37791064 4.640889 6.060685 11.98689 -20.523613 -6.0762186 13.936859 -10.684406 -1.4953115 -0.7700539 -3.348049 -13.334423 3.2685363 -4.287495 2.8074722 0.22729701 11.969572 19.439137 -4.0075164 -14.147029 7.85728 -2.2469234 -6.7334332 13.266014 2.3358178 2.8688033 14.595532 -4.22275 7.87421 0.3947468 9.188188 -0.6902232 5.048771 -0.07996349 3.2787504 16.213097 3.4503865 -10.409132 -7.128747 0.4987293 3.796694 -5.7523 -0.118795484 10.783209 3.387404 -5.615313 -2.4368312 6.2933416 10.092412 2.6808066 14.159958 0.8445766 -2.2988303 3.4600189 7.917695 8.241203 6.306243 8.902673 3.8618948 -1.1103429 2.6692472 2.957457 -0.22843608 4.854294 -8.371842 1.3704581 -6.900134 3.5280223 -3.8859997 -5.6286197 4.0414853 10.942548 -13.648411 6.0375195 -5.545216 0.9048157 -9.948253 8.454911 -6.347781 -5.8672247 13.568973 -8.873562 5.007218 -22.709408 7.346092 -11.278345 -2.6441362 -7.270435 8.023149 6.7409286 2.0137117 -2.0532062 -7.521745 3.4471114 0.97639066 14.25683 -3.319755 -11.15865 -7.4293613 -3.812321 -2.6234255 2.5624497 -2.7615724 -0.7907905 6.5213 -2.2384367 0.22454329 -5.999539 17.080885 12.26455 1.883645 -2.4150605 2.6328704 6.141509 -7.7234516 13.1978445 -3.96209 -13.189147 -8.552561 6.14642 -6.6919007 -5.6008563 -5.844509 2.980531 2.1826565 9.274163 -7.0863104 11.76629 -3.4131103 -8.151766 -2.9744527 -0.061060734 3.6413112 -4.0025134 17.95969 -1.9707996 2.2765772 11.156698 -7.316853 -9.99247 8.382724 -4.4041576 2.434436 9.757947 11.237031 2.1838896 -6.2206964 9.351625 10.601066 6.4294076 1.8616774 6.694258 -0.9358501 6.0964246 -1.7888637 4.437109 0.91355765 1.632457 2.7104895	(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid is a very long-chain omega-3 fatty acid that is octacosanoic acid having six double bonds located at positions 10, 13, 16, 19, 22 and 25 (the 10Z,13Z,16Z,19Z,22Z,25Z-isomer). It is an omega-3 fatty acid and an octacosahexaenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoate.
6435927	3.865516 12.292045 2.445381 -12.277223 -8.327993 -25.516829 -8.510388 4.907785 -0.4347287 10.763362 10.601546 -20.262695 -3.9282174 4.0139327 -0.05668533 -8.610849 3.2577376 -2.0039685 -34.323566 8.981184 -15.547127 -20.188694 -16.446045 -24.536818 -16.71791 11.669014 4.2333484 27.314186 -5.8283253 -14.072099 5.9393787 -12.3680105 1.1505684 17.292973 27.680422 5.963836 -10.220972 23.123384 -4.979525 12.353473 -15.993008 -2.7365012 -1.8426149 -3.8599234 -14.2741785 -3.9513187 -0.07612458 6.5161853 -5.3140483 26.489048 21.003736 -3.4808986 13.633729 11.751959 18.477777 -3.4196153 2.981992 6.13826 -3.9667249 -6.385987 1.173965 -22.727787 0.23107696 25.671116 -1.7121092 -1.0702704 12.275255 5.7025776 8.325212 -11.834765 0.86681294 9.542567 -19.318989 4.9211864 -2.603388 -7.9566646 -22.580576 19.676474 2.7312238 7.5680327 -17.76255 -10.764633 -6.3086967 11.743747 8.524846 -7.829353 8.227326 4.726771 25.590393 -11.092557 -0.7476578 4.091235 5.459022 3.6099288 -6.9156384 1.7032256 9.433409 0.6256701 2.5567133 0.29134172 16.205553 -3.2108178 -20.164137 -6.286539 0.6178493 7.614061 -2.8164172 -1.5718887 3.8204186 16.950092 -9.218567 4.188058 -14.619643 -2.6540475 19.17061 -10.270255 -6.1725063 10.064761 18.135036 20.82883 20.655573 6.306613 -16.582077 -3.8834052 9.414607 -40.04479 28.593035 25.274317 -10.003093 13.00284 16.20044 -6.012891 -21.205389 18.696629 28.502201 2.3416886 11.0221615 4.124573 36.50405 12.94979 -12.29077 -0.5094237 -0.33632553 15.833572 29.232904 -32.26962 -9.57335 25.669352 -18.480785 1.1102052 4.6958404 2.9543676 -23.97254 7.2133203 -0.7309867 5.2078466 25.438694 21.322277 34.69043 -11.295022 -33.674488 4.6730723 -10.76276 -17.77729 11.367489 -5.360961 32.88468 22.098948 -17.018208 6.2237873 7.5757694 24.614159 5.0435963 1.4814456 -9.956494 -3.280445 26.729551 23.66308 -18.304747 -17.640512 -4.2200947 2.1664755 -21.868328 2.4349513 12.439849 1.5898011 -1.0938861 -1.5072342 8.322831 11.698462 12.191325 21.448675 2.5138083 2.2187958 -1.1457238 6.8216114 10.7568 9.903991 8.359182 3.4992483 -9.55925 2.1655965 9.775944 23.766468 5.4295454 -10.859475 4.4984055 -0.4590683 0.088784166 8.055021 0.5597724 -8.343365 -0.9763303 -14.818321 0.07426583 8.4709215 -7.4122286 -4.96431 12.809551 -6.1452045 -0.10191098 3.0895011 -13.203651 15.118446 -28.461346 -4.260064 -11.796316 6.3635526 -9.588361 10.814749 4.118728 6.5424423 -7.6137805 -4.892914 6.97765 0.8291511 21.145348 -0.6206522 -18.744946 -7.4691076 -4.148958 -2.6961 -1.8136971 -3.6186514 13.950607 2.2789373 2.7487779 -5.290393 -11.132177 2.2560072 17.573277 3.8571124 -6.739682 9.227288 4.2703366 4.8938394 10.771898 -21.480288 -12.618361 -3.1162071 -4.408172 -16.84126 0.31484625 -3.0810483 4.184064 1.607991 6.3778696 -2.1713502 17.254189 -5.90957 -6.7205215 -6.5814333 6.741544 5.288536 20.856207 22.9274 -0.33706254 -10.102439 5.3799524 0.81943876 -12.821507 0.67445445 -4.5469255 0.18336311 19.327751 -6.677239 -8.560597 -5.7849045 21.68365 8.097519 20.863295 -2.2608423 27.575594 -7.489648 4.317042 -29.225477 1.9013684 -5.5750237 12.301401 13.01582	Mupirocin calcium (anhydrous) is the anhydrous form of the calcium salt of mupirocin. The dihydrate form is used as an antibacterial drug for the treatment of skin infections. It has a role as an antibacterial drug and a protein synthesis inhibitor. It contains a mupirocin(1-).
15739204	1.7420202 7.8593264 0.8827329 -7.3227844 0.4905921 -6.0300417 -7.30356 3.002676 -10.943748 6.299402 10.782159 -5.644306 4.5035114 0.52724063 2.3893583 -4.6738305 3.67675 5.758501 -10.969668 2.8132896 -3.1824963 -1.5975004 1.0478443 -10.182574 -2.7583117 4.708037 1.4332814 10.119264 -4.6344094 -7.539158 -0.6280539 -5.7810864 -2.058599 4.4025173 8.974801 7.775709 0.21966007 9.865605 -0.3877065 5.7917542 -0.68336457 -6.8774486 0.02489356 -2.5400255 -8.955417 0.6549879 1.8507284 0.6281006 -3.552381 5.316518 10.030963 5.068256 7.299442 5.5453777 1.1681845 -6.2297034 -1.4077059 -1.0472305 -1.8624945 -3.2372901 0.7773971 -7.0329075 -0.20082122 10.138069 3.2883966 2.741002 0.5332853 -0.60661227 2.8179123 -6.050205 2.2517939 -0.086773515 -4.7583075 2.8876362 -1.9756302 2.267371 -2.7420723 7.375207 4.0917535 4.066288 -3.152139 -0.7337087 1.7647874 9.005067 0.8348758 -1.022354 0.24060184 -1.8203841 11.60655 -7.053701 1.9435477 1.0979772 6.294933 -0.23841318 -0.500371 -0.27821156 -0.6074521 0.7421467 -1.3358977 4.4361835 2.001875 1.1976514 -5.679934 -1.2367874 -5.9521494 5.03543 0.041797906 -1.8489529 4.449229 7.4589534 -5.6193066 -0.112318136 -10.811043 -4.3534093 0.86933166 -0.098513484 -3.484213 6.998444 4.513135 9.629582 11.02311 -0.4144993 0.12724403 0.2407123 11.350615 -17.301947 8.809639 12.997061 -2.0772045 8.354185 11.288108 -6.713737 -5.9660263 3.7002969 7.7036786 -2.6125207 1.3327626 -2.40521 9.531437 4.108171 -3.1705341 0.30189198 2.7258406 5.2110248 11.500459 -15.003739 -4.0323606 8.774458 -9.234143 -0.22255966 4.206392 -4.8087497 -11.700048 3.3704736 -3.5449417 0.67819697 1.4498868 6.5144386 12.677392 -5.985494 -9.348641 3.4939718 -4.628914 -5.460767 9.817787 0.2989633 5.776345 10.33359 -4.657298 3.024689 0.11013201 4.643028 1.4244218 2.749406 1.7428641 -1.161195 11.699343 2.522197 -10.761654 -6.302085 4.6509175 2.5830736 -5.073835 1.1296422 7.942453 3.4615338 -6.409662 0.48384464 1.8428776 6.734652 4.4361925 7.633675 -0.6741696 -3.0471256 -0.5390222 2.4630258 5.5881085 4.862465 4.9437485 1.80725 -1.0133106 -3.4918516 2.9196076 1.4381654 2.192746 -5.188992 1.6433666 -3.946075 4.0002675 -0.4710368 -3.801326 5.259322 6.905577 -7.0294704 5.1648893 -2.353757 -3.130379 -4.241213 4.9228683 -4.5583262 -1.4931358 5.221007 -8.020321 1.530052 -16.703775 5.2984347 -3.281136 -2.0987146 -4.6964154 4.0029545 3.055624 4.5338397 -1.3333861 -5.864303 0.90392375 0.90937257 7.0334473 -1.8455701 -5.0948415 -4.3826256 -1.8902059 -3.0795653 0.7962272 -2.361226 -0.70309436 3.042852 0.83518326 -1.206022 -5.630485 11.677202 7.7563376 3.8466682 0.9242781 0.5085229 1.107023 -4.338528 9.866489 -3.6686256 -7.2761984 -7.761973 2.2279675 -5.0972004 -5.6227617 -2.004156 0.22342774 0.050511375 3.0698223 -2.8271842 7.8230057 -0.77381825 -3.9684484 -3.0871718 1.3472576 5.19963 1.5639737 8.125198 -0.5399971 3.3659017 7.4335084 -4.15218 -8.997933 1.4806452 -4.1341743 3.950323 7.826757 6.121313 3.435065 -3.8472738 7.4402223 5.4787326 5.9430375 1.7486172 6.230036 -1.1334624 4.386093 -3.4060302 4.0424724 1.1748108 1.1023234 3.6006014	Linolenic acid anilide is a fatty amide conjugate of alpha-linolenic acid and aniline. It is an anilide and a fatty amide. It derives from an alpha-linolenic acid.
92287706	3.1715274 3.118474 -2.1028218 -2.3151546 -3.2385116 -2.9607306 -3.5654714 -0.5001641 1.0886344 6.9529567 2.436729 -1.4890875 -0.75624657 7.618424 2.1363637 1.3551909 7.3271604 -2.5061452 -4.9775023 4.4977603 -3.2901673 -7.2915444 -7.205871 -1.037169 -4.6709647 0.37952018 0.6605489 8.271778 0.88390535 -3.2250237 0.30059257 1.0708858 -1.67527 1.8930117 6.8303185 -0.37214756 -1.1344423 3.9266493 -2.2497182 -0.28914464 -3.1618557 2.5498223 7.0815372 -0.29737824 1.1639628 -2.360423 0.9023701 -2.194203 -1.677112 4.245657 4.5367413 -4.123649 4.4272785 -1.0684712 3.8861542 3.9507837 -1.1456628 4.1549964 -1.287778 0.73723555 3.8782692 -2.2848797 -2.5502844 6.9894185 -2.4501674 0.38403288 0.5220514 2.332736 1.3883092 -1.9183636 -1.3016995 2.6501088 -4.8557405 -0.62605965 2.2736866 -4.0553193 -4.066535 5.044919 3.317205 2.9430552 -4.377984 -0.4497466 0.36742276 4.7626166 2.3100848 -4.1541576 3.487544 -3.6109252 8.271681 -2.687844 1.3355474 1.0752256 -1.5789745 2.94354 -2.6730213 2.3225822 -0.25923795 -0.079823285 -1.9959334 -2.2454827 2.5789 -6.5113735 -5.6921544 -0.66314346 3.7955756 1.8220112 -5.280134 -5.3195014 -2.7970295 5.19986 -4.5633354 1.1063224 1.5039599 0.71723086 3.5539787 -4.9749827 0.15305972 0.040353946 4.1690984 3.845283 1.606288 1.8328162 -1.4977461 -1.7178537 4.7718678 -7.501484 6.3217435 2.4092891 -3.2387903 5.0631638 2.9948049 2.0866997 -8.126495 3.8325453 6.692212 2.2414331 2.1985674 1.8426578 6.6655817 5.654094 -4.0689573 0.095289655 -0.60111266 3.5139732 1.6766278 -4.8669767 -3.1994684 3.4978013 -4.5240865 1.2389641 -2.4491413 -0.88165176 -4.6050496 1.8807449 3.1562414 -2.2438552 4.255409 4.003075 4.095388 -2.5868163 -4.8100996 1.5365237 -3.7031038 -2.3936257 -5.6881666 -1.1272742 4.6823854 2.3572536 -4.9593563 -0.8790674 0.3101924 2.330529 1.0119349 2.0560594 -1.2004673 -2.347553 0.7532873 5.4170237 0.040740356 2.213973 -0.14482254 3.564766 -3.7569327 -0.9774492 3.0538902 -1.9780614 -5.2392015 0.7740225 0.8606583 1.2790437 5.151117 3.7066138 2.7613301 -2.7888968 1.1533766 0.49298203 3.8759599 -0.111603335 1.4913446 2.7741768 1.8588226 -0.963495 3.2786577 4.150527 1.4179126 2.0277455 1.9423857 -0.7930808 1.5021739 4.054865 0.48371983 0.79100764 -2.5091608 -2.5727146 1.3308406 1.9098091 -0.056922205 -2.8902555 -0.3083583 -0.52804965 2.159551 -0.8850963 -1.7266798 1.629421 -2.4868941 -3.3480983 -2.1300442 2.0403695 -0.042467892 2.168093 0.33928636 0.07718207 3.7139456 -3.2434497 1.5884175 2.4345632 1.7422355 -0.31215447 -1.5400127 -5.624262 -2.4795253 -0.041477025 -2.021433 0.611676 -3.142844 -1.3289928 0.017209262 2.1415417 -1.2510227 -3.8042083 1.1832695 1.5675397 -1.3726091 1.2379462 1.4480458 3.2293937 3.6863654 -3.7375271 1.7557453 1.3751782 -5.6116796 0.6306451 -4.066995 -2.1087482 -5.5378313 -1.9933438 1.3575646 -0.91133946 3.0843766 -0.67370397 -2.5150068 0.0409775 -1.5289139 3.3995624 3.421257 -2.747739 -1.0907809 -1.1062068 -1.3194784 -3.3326416 -6.7084403 -1.6849327 -0.2783017 1.4464117 -0.38858673 -6.32758 -5.849332 -0.9902172 4.7931724 2.6211798 0.53661394 -2.5937393 7.463996 1.7454329 -2.9403043 -7.591367 2.1569486 -1.3789647 0.031065831 3.7030902	4-epi-eremophilene-2beta-ol is a 6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol that is (-)-4-epi-eremophilene in which the 2-pro-R hydrogen has been replaced by a hydroxy group. It derives from a (-)-4-epi-eremophilene.
70788980	-6.9669247 17.08417 7.8141317 -4.192871 -3.2642858 -42.883823 4.5322247 -0.8235651 23.1129 10.010807 2.2903852 -10.934179 -18.490856 9.447043 8.909587 -3.8850095 12.038842 -18.221926 -49.938923 25.220325 -13.218489 -36.914993 -25.486675 -12.357754 -16.89938 5.7453 9.390259 15.340982 2.7994537 -16.011896 6.6974573 -8.765642 4.811959 20.62039 34.09517 3.6126235 -11.589513 23.306524 3.7410433 1.7258391 -23.327486 12.048996 -0.21039619 0.750193 -8.781733 -0.097006455 -2.1598334 16.601978 -6.9789805 43.623917 18.765898 -6.063531 21.692402 7.202181 31.268724 1.8545496 -5.5627065 25.287964 -7.52097 -6.2741065 13.447773 -17.141619 5.348297 16.569284 -15.820779 -0.17502972 14.310065 7.800235 -0.46726495 -14.703376 2.3376942 10.575829 -26.406082 7.1283545 -0.77858925 -12.4586525 -35.78064 22.910692 1.171967 7.12323 -23.530495 -17.637926 -11.685651 8.191869 14.263679 -9.277768 18.713032 7.0473757 20.732012 -4.9662814 -2.5280738 -0.9083143 -0.61472964 11.706479 -4.8514233 -3.518956 19.516415 4.414883 -3.6360998 -8.940251 22.701147 -2.9357393 -31.013132 -4.9013815 17.812103 5.6816125 -7.546129 3.9405115 2.9047852 14.511831 -16.622387 9.889772 4.3658557 -3.1782105 32.12194 -20.475403 -9.849238 13.950681 22.303507 18.013 16.895756 7.9633994 -24.761923 -8.34338 17.457754 -39.19147 34.77115 22.173578 -25.557646 18.66714 0.8769912 13.62894 -32.94551 36.381714 46.685944 5.990429 8.004674 -6.73463 41.155724 28.800358 -15.904585 -2.1695218 6.178131 12.651824 46.7528 -23.384007 -16.147789 35.7795 -24.83009 3.5050373 13.750852 10.974737 -24.655836 9.98427 4.7015977 11.113337 40.80388 23.568283 43.03023 -10.4837885 -40.70855 -0.77992475 -21.229069 -2.358821 10.662554 -7.0772943 58.85292 16.224209 -26.578192 1.327516 16.31771 23.962557 20.340115 -5.3091383 -8.423963 1.4050062 35.80659 33.110996 -9.118657 -6.4920707 -21.1871 2.0551305 -23.532816 4.9335556 4.236959 -4.488047 3.551341 -14.1997175 10.207892 -0.13089201 17.606337 12.981782 7.77666 10.874729 3.440281 16.16519 8.847531 3.7695048 6.282394 4.033862 -0.47497135 -1.5924714 12.505577 28.377094 11.773669 -2.7632067 -0.66081166 -0.623112 0.78139865 16.306242 8.004061 -5.343757 -14.635477 -6.279815 -7.5877295 18.32828 -7.88181 -2.0358381 13.420234 -10.088976 -2.6513643 2.1901903 -5.1015224 23.148848 -14.2522545 -18.227808 -20.262789 11.757269 4.9092665 14.404437 0.51709014 6.4142637 3.083972 1.0890074 -1.406353 1.6496018 20.57526 -0.5439674 -31.875692 -17.050035 -3.8538432 -0.6872587 -1.5482106 -6.568692 18.686918 2.4305832 1.7233044 -13.851094 -8.440962 -3.1010902 11.17976 8.068608 -12.5795145 13.745259 11.294836 15.677381 2.609673 -29.247856 -12.107692 7.6409397 -13.553829 -15.600844 5.0722246 -2.88189 4.330187 -7.8595376 15.546583 12.514114 24.146904 -8.5646515 3.481038 2.5095525 0.9345299 3.7112641 32.969517 30.084293 -5.8791876 -14.686317 14.390727 14.09254 -1.896028 -2.3664634 6.727615 2.131647 22.069342 -19.219858 -13.121807 -5.6200314 26.195015 5.9752684 16.300781 -18.0775 40.513374 -6.8220725 6.7455473 -37.47551 -7.217499 -8.54212 20.059414 11.236238	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino pentasaccharide consisting of alpha-sialyl, beta-D-galactosyl,N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected sequentially by (2->6), (1->4), (1->3 and (1->4)) linkages. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
50986257	-2.1076496 9.408226 -9.651436 -0.7780925 -7.736035 -2.3373666 -4.166067 3.9115016 1.0218753 1.6058058 -0.809143 -11.488321 5.236831 20.592865 0.47894612 -4.5560794 11.807085 2.577714 -16.698679 4.8286753 -5.2725973 -8.855829 -4.078404 -11.807843 -5.9536095 2.952572 1.3215059 14.48805 -7.978754 -6.776198 -3.4547348 -1.2107308 6.232439 11.285882 9.077652 9.348809 -3.015417 6.4188647 -2.899784 1.300082 3.49721 -2.211062 0.08289933 -12.195726 -5.785475 -4.774915 4.5185623 -0.0066892505 3.9970381 6.7659187 6.7942247 -5.1077895 7.002341 13.478579 1.3208861 0.33696228 -1.8052202 -5.8794527 -3.9659672 -0.1900984 -1.730277 -2.0722842 -3.9154599 11.728706 -3.1910665 0.60089976 1.6879071 12.040451 2.6843545 -2.9082286 6.240552 4.9569693 -11.33995 -9.3529005 0.07483773 -7.2528315 -10.674429 15.183109 15.346806 14.613548 0.6557105 -9.127065 5.492959 10.351912 0.47188932 -0.252334 2.753918 -1.7399791 11.692206 -10.652921 -6.938563 2.8311896 5.0302286 0.38401896 -4.995088 9.398304 1.1549859 1.5890714 -2.7720904 0.51210165 1.852331 -15.680047 -17.019325 -4.5674014 6.945406 2.9057164 4.159109 -5.9466186 0.58911914 5.8762164 -4.2767816 -2.1966643 -12.829196 -7.9567604 6.9317865 -6.7549458 4.8131757 -2.307867 5.8231797 13.983919 7.90005 0.6138588 -12.54356 -7.2797675 12.006861 -16.873579 18.397686 -0.008473456 -1.8619853 12.233118 12.60589 -7.688141 -15.3839655 3.6268854 23.258474 3.8068957 4.7408566 1.2899315 18.22612 18.267523 -7.393187 -5.139986 -3.847024 12.014352 11.835621 -9.064184 -5.351258 8.304703 -11.974755 2.599027 2.8155653 -1.2599877 -32.50208 2.2199717 -0.89209014 -6.0888 15.210828 8.102166 8.203549 -13.921179 -9.454853 9.190549 -10.185988 -7.082618 6.304379 -5.6457663 12.720253 12.270543 -3.4776595 -2.476905 -4.610386 4.989283 8.060031 -4.3786345 -0.8264437 -5.5187316 7.7557554 9.783254 -0.5386555 5.3273187 4.546947 -2.787017 -8.653695 -7.254005 9.701941 -11.790612 -12.201057 9.00664 7.3752146 0.52630615 13.942436 11.08027 1.7942384 -2.4328399 -5.842693 2.316501 6.1814513 -3.9819477 2.0344276 -1.6238058 -2.2978437 -10.885387 7.89092 9.446994 -4.2777567 2.5835166 2.0376642 -7.589518 6.3752365 2.7251987 3.1692998 13.665005 8.134616 -3.7988107 13.088652 -1.1686761 1.7511048 -0.48385018 0.42003122 -1.0498356 2.3916705 -10.886791 -8.99422 3.8706064 -18.136015 -6.2702146 7.219316 -7.646231 0.985664 -8.822402 2.2217767 6.8496695 4.675829 -9.110196 1.5028377 -1.4850899 7.321871 -1.3737792 2.4286096 -2.5829244 3.8616445 -9.77109 -8.102028 -1.6048946 -0.66483366 -6.6998515 6.8587227 1.5909365 -0.9705643 1.3011886 12.306664 5.24721 -2.849638 3.6760306 -2.1311789 1.3127571 13.758593 -12.406531 -1.31608 -9.966815 -1.1334589 -10.66635 -13.458911 2.2978706 -14.493648 6.9542527 4.592628 -1.1922368 4.670729 3.1191018 -0.9140034 -0.67252094 4.60264 12.837441 4.7851253 -5.0243063 4.037874 8.412654 0.52971643 -9.715438 -20.755255 -6.613903 -9.28145 5.104645 8.425119 -10.378072 -2.920816 1.376606 16.455738 -1.5000538 2.4837945 -2.4880116 16.80096 -3.00539 0.59855556 -8.992593 6.6945124 -0.75357246 2.6695073 7.408146	Dinoflagellate luciferin is a member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). It has a role as a luciferin. It is a member of bilenes, an oxo dicarboxylic acid, an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a dinoflagellate luciferin(1-).
25154885	-1.6123104 0.4805682 -2.3146312 -0.13235855 -2.4412246 -2.355791 -1.7069639 -0.36522442 1.1225642 1.3660067 0.71419346 -2.3133645 -1.3138663 3.496234 -0.22583853 0.5488592 1.3841964 -0.7351181 -5.58647 2.0366645 -2.0665472 -4.0595603 -3.5017407 -1.0010281 -2.293591 -0.22992587 -0.64300454 3.8663588 0.20383872 -1.9218503 2.7474494 -2.4465742 -0.1959033 2.730625 4.142224 1.1966918 -1.2545592 1.0766073 -2.8883238 -0.30432045 -2.5056472 1.6216407 0.5441838 -0.6918411 -0.89070535 -3.140377 1.7181208 0.14134546 -0.15864936 3.660752 3.280485 -1.1158412 2.3346388 0.92260206 0.8465139 0.96824217 -0.3063081 1.4692904 -0.76562816 -0.4717663 0.43266356 -2.6676095 -0.09376942 3.949884 -0.90035933 -0.61275727 3.6076443 2.5263226 0.3964844 -0.7145308 -1.1625732 1.2680123 -2.6060333 -0.53041804 0.5415213 -1.5187294 -3.1357124 4.0498323 1.5964825 2.227672 -2.0436244 -0.30649272 1.3050964 2.3676999 0.7049189 -2.6445644 2.2944198 -1.6789912 5.233894 -2.2527838 -1.5431029 -0.6436261 -0.74425256 -0.10584133 -3.0459027 2.1029897 0.025234051 1.4456527 -0.1762462 -0.9152796 1.857777 -2.6456244 -3.376338 -1.0803665 3.6023197 0.74011374 -1.4720881 -0.37438524 -1.3535126 1.5965049 -1.271206 -1.5917019 -1.3457358 -1.1227922 3.6145542 -1.8245223 -0.7418627 1.4877663 2.7941027 1.5187764 0.11278875 1.260815 -1.9636173 -0.033156052 2.4083445 -4.2584867 4.4948683 2.6805902 -2.0188377 1.7275822 1.8000124 1.0264163 -3.909841 1.4598244 4.714166 0.29764044 2.042919 1.2724978 3.2243257 2.5069275 -0.46604556 -0.8045569 -1.5501195 1.5552638 1.3666329 -1.4972484 -0.848044 2.1073937 -2.7993906 -1.6397309 -0.38132763 -0.72841996 -4.83276 1.7932479 0.66261506 -1.4530128 3.561182 0.71072894 1.684491 -2.4930906 -2.845648 0.24180712 -1.7219194 -1.3451915 0.49660707 -0.75545806 4.903583 2.3005648 -1.8800029 -1.9215448 0.3664219 3.1294463 1.7841756 0.18185854 -2.9967537 -1.4481916 1.6107421 3.5292728 -1.2060922 0.26691172 -2.082329 0.7017418 -3.0439138 -0.19973941 0.7879836 -0.9992044 0.28418347 1.0100014 1.6827983 0.8093667 1.6842705 1.1232228 0.6875326 0.11966866 0.81485724 0.24867178 1.8622708 0.726045 0.89579415 0.9956282 0.15129162 0.0473824 1.0666513 4.0393987 1.0699832 0.43523914 0.5684351 -1.5294949 0.47945812 0.15543501 2.6432703 -1.65185 0.36127597 -0.62166154 -0.24029364 2.5401525 0.9918498 0.03994476 -1.4443146 -0.96671236 0.58926386 -2.7263186 -1.2202953 0.5982032 -2.5281131 -1.9339163 -0.8159346 0.5700625 -1.4302306 -0.015116073 1.0153488 0.5378158 1.1250728 0.34667736 0.9983361 -0.4497298 0.14778431 0.4611109 -1.6236875 -1.9414222 -1.877569 -1.8861556 -1.243365 0.42073554 1.9807462 -0.4337482 0.76356214 0.11947956 -1.6876225 -2.3440874 3.2423615 1.3817511 -0.45862722 2.8490393 -0.79289985 0.6911327 1.97649 -1.9256313 -0.89532727 0.89901024 -1.7735018 -0.9876002 -2.1671643 0.15024208 -2.2372656 -0.064946786 0.4640925 0.13938236 2.328592 1.1424719 0.75864416 -2.728526 -1.0274503 0.21708915 3.3682976 -0.44002137 0.7087734 0.25095588 -1.0771747 -0.56401026 -4.0368643 -0.21945812 -0.379705 3.6347528 2.1448364 -2.3352354 -3.3069835 0.037065256 3.1874382 0.9077019 0.54165894 -1.5133684 4.6031466 -2.15434 -0.98162234 -5.268612 -0.4954098 -1.7557874 -1.1293863 2.4825845	(3R,4S,1'R)-3-(1'-hydroxyethyl)-4-methyldihydrofuran-2(3H)-one is a gamma-lactone that is dihydrofuran-2(3H)-one substituted by a hydroxyethyl group at position 3 and a methyl group at position 4 (the 3R,4S,1'R stereoisomer). Isolated from an edible mushroom Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress dependent cell death. It has a role as a metabolite and a neuroprotective agent. It is a gamma-lactone and a secondary alcohol.
445557	2.4413652 10.07324 1.6855291 0.058086697 0.37297392 -11.779377 1.8767104 3.5941641 5.902023 4.2202005 4.6865377 -3.8418472 -2.7634978 5.240824 1.5862839 -1.4292006 4.6678977 -1.0441406 -14.786277 7.7966585 -4.4712753 -10.067985 -9.400994 -1.0818503 -8.190852 2.0033112 0.18434137 5.3606877 -1.2120789 -3.7884707 -0.6141179 0.4709405 2.2119582 4.590617 9.492148 1.130003 0.0015332922 6.994729 -1.2406758 -2.4466634 -6.402604 4.368089 -1.021637 -3.7289908 -5.7035108 0.8947651 1.9867551 0.82078564 -1.3744141 3.9751725 6.044682 -2.163067 4.1721745 2.2015996 7.6918845 0.37069705 -3.7358341 2.9527152 -4.923501 -3.981252 3.9846342 -5.0634384 3.573551 10.155402 -2.078076 0.2443498 0.8594611 1.0978827 3.2722738 -1.4008942 -1.0762976 3.8512032 -8.117041 4.4513464 3.254119 0.63518834 -7.071189 7.0455065 -0.55766314 2.4446843 -1.1333874 -3.334162 -2.2015538 0.4442008 -2.2854915 -1.6875491 8.278789 1.6815095 7.0333924 -2.7133214 -0.5138129 -0.6207879 1.708803 -0.42539012 -2.735273 1.3163819 8.538507 -0.29999375 2.7070289 -0.71063906 6.794988 2.452515 -8.928596 -1.4404594 1.6759354 -0.3484483 2.109322 -0.6153084 2.8031034 5.84235 -5.000323 0.16781148 1.429557 -0.541518 9.394926 -3.084802 -2.3709164 -1.4278772 4.2669225 4.0910373 5.1586714 1.7931236 -13.021361 0.6462496 3.0394886 -8.825038 8.384683 6.6007805 -3.330885 7.3434005 1.7424419 3.6345394 -7.7546697 8.037365 14.512226 0.68619555 7.8740354 -0.17207323 10.345421 6.628486 -0.82896537 0.6700295 -0.40959436 2.5911446 10.732754 -7.5646005 -4.3979697 10.5797 -7.4950247 2.6435533 6.7445354 2.5853379 -10.29501 0.6973587 -1.1394047 5.990423 10.454473 8.618132 10.013582 -3.908738 -6.7427917 0.6336732 -8.52771 -1.7440293 1.459278 -3.313231 16.423702 2.3640282 -7.427393 -1.1379585 5.5770283 7.4164367 5.9770947 -2.9360368 -3.4646544 -0.5971077 9.968181 4.3079386 1.9543478 1.0199487 -5.397746 -0.49048698 -6.224827 -0.23408282 4.3208804 0.5859956 3.5661457 -3.1067357 0.94701445 -2.1904683 4.277867 6.0432525 2.7309258 -0.69412017 0.92098683 5.0290747 5.0266414 -0.8991995 -3.4665036 0.1493147 -3.9336567 -2.1018066 6.1389923 6.6346955 5.0616307 1.7496674 0.2810453 1.2479292 3.5594857 7.7152877 2.3674037 -0.9346407 -4.03312 -3.1436021 -1.5363916 2.3412118 -1.8142569 4.4485364 8.047542 -0.59520745 -4.135988 -3.707653 -0.49705777 6.0080104 -2.51199 -6.679791 -5.170564 1.8496783 1.2955691 0.46961302 1.2169752 2.5705602 -0.46486023 3.2624094 -3.5439806 -1.8935232 5.9783993 -1.5385768 -5.954369 -4.073819 -0.6361687 0.28401047 -2.330724 -0.8546626 6.190883 -1.3147866 -3.404541 -3.232898 1.1789683 -2.1376355 2.1161113 0.7939753 -2.0679703 2.4282591 1.9447105 4.3602686 -1.9239805 -8.041385 -2.7238626 3.0419037 -4.0069394 -2.302863 1.3624597 0.040962726 3.786251 -3.4897258 4.4153934 -1.7790229 1.2829022 -3.8021262 1.3482347 2.3081 2.037339 -4.8146105 9.003572 9.177841 -1.6527482 -7.3350487 0.78595 2.6035442 3.0827625 -5.020362 -4.5137587 0.2965769 3.140131 -7.453884 -0.993353 -2.5962875 5.069683 0.7406758 2.7590427 -6.538621 8.545703 -1.873854 0.48505196 -6.1574664 -3.209035 1.3360245 6.561195 5.202185	Alpha-D-fructofuranose 1,6-bisphosphate is a D-fructofuranose 1,6-bisphosphate with an alpha-configuration at the anomeric position. It derives from an alpha-D-fructofuranose. It is a conjugate acid of an alpha-D-fructofuranose 1,6-bisphosphate(4-).
53355456	-5.3706923 2.9705594 -2.4998517 -2.032049 -4.5377216 -11.848764 -8.267947 -4.6266356 3.6074538 2.132149 12.789999 -12.078404 -1.9635594 19.883368 8.96901 2.774274 8.040405 -1.4521358 -20.46252 11.000711 -1.4886924 -11.628907 -2.1703494 -5.7769513 -6.387064 -1.89147 -3.2946434 18.85436 0.109895155 -4.2223215 8.477203 -6.521402 2.8423653 9.262122 9.161218 2.8128285 -3.083873 7.3509884 0.83337355 -5.5165806 -2.4063032 9.219319 -2.610156 -11.09019 6.02461 -15.034155 7.1750183 -7.9301505 6.4427643 11.948904 10.0873165 -8.354472 8.612501 5.286715 6.248963 4.012844 -8.348614 0.57870185 -7.4577947 -3.5848355 -4.032238 -5.8779416 -6.0006733 15.205418 -1.8741741 -4.4894905 7.0208488 3.5840874 3.4815094 3.641326 -0.32357612 0.12347785 -7.240265 1.5582885 -1.7532029 -4.4715834 -18.284718 19.549994 9.989009 12.149229 -7.475635 -2.692427 -0.67090714 4.2907085 4.30451 -6.1492815 -2.3643878 -9.850077 20.93926 -4.3890705 -6.3901267 -2.0474126 0.6378013 1.002307 -0.9216524 4.9483514 5.8917003 4.6145444 1.9624729 -4.3483467 5.6796565 -14.593831 -11.150789 -4.246585 3.6801949 6.5312977 -1.6727493 -13.913402 1.6097931 6.478857 -4.9466276 -2.6383483 -8.037292 -1.6148427 11.849369 -5.752616 0.45506173 3.8728375 7.1556787 5.824382 7.203055 2.9687142 -1.2826817 0.19745885 11.670429 -18.803493 16.98967 7.721283 -10.15137 6.9986467 5.8732595 2.944829 -17.277891 9.381435 17.725828 8.638101 1.119221 0.5266523 10.09252 13.215517 -7.231081 -1.6955858 -8.577228 2.979825 11.2963505 -14.344019 -2.78644 2.2086732 -11.276411 1.8396935 3.439 -0.71992993 -20.975023 6.9794083 -1.1427424 3.2968166 11.701678 2.0674405 8.659447 -11.555178 -15.199939 2.767635 -2.098951 -5.637768 9.408758 -4.8030424 16.796658 15.465931 -11.759585 -3.515665 5.9802155 11.290318 4.6683455 3.5049345 -2.851752 -4.82538 6.6681833 12.408799 -6.661105 -2.0121567 1.3370501 1.8466681 -11.907162 -5.2264886 4.9548965 -6.2949743 -10.60614 5.7005706 3.499938 4.9242125 2.8276706 1.9407668 3.1389332 0.8483075 -0.31872088 -3.8010817 6.9546604 -4.913585 1.6347778 3.0805888 3.6649864 -4.124014 5.122771 9.962284 1.2093495 -0.71438104 -1.2047548 0.65913105 4.6205907 5.9174514 -2.329288 0.5304644 -0.28784296 -7.367012 2.4357367 7.2262506 0.77347755 4.192328 0.10819 -0.1692366 5.8059654 -7.9837737 -7.9019175 1.6547098 -10.3836 -5.213908 3.3551211 0.45207196 2.4878008 -1.1589788 9.360615 12.121681 1.536215 -6.065783 1.4116417 4.0201435 -0.6688812 0.09664142 -6.812315 -4.960906 -2.5574956 -3.7513318 -4.412122 -1.4409115 2.8714006 -2.577503 5.1885304 -0.89924634 -5.3815494 -5.514269 0.5185595 7.2356033 5.588658 2.4795458 -2.8879874 -0.041660637 1.8927196 -8.527048 0.8907449 -2.7281642 -4.1778817 -7.358844 -6.3769326 1.1911478 -6.5090966 2.4414363 -4.1754174 2.4224498 3.5572164 4.434567 3.5437577 -11.423212 3.4147756 11.282784 13.222336 -5.196765 4.6093917 3.9984887 4.2656364 -2.2838736 -20.140482 -5.397494 -11.211943 13.910531 9.90443 -7.552558 4.971138 -3.5286808 9.492859 0.57954127 4.411312 -0.20413685 14.717271 -6.332431 1.541596 -13.165086 -2.8025224 -4.7740045 1.3292564 12.04405	Ananolignan J is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an isovaleric acid.
71464586	5.2826843 13.601387 0.80114007 -12.121702 -6.0177073 -10.78143 -12.161593 8.737334 -8.050426 4.6145473 9.125717 -12.844409 -6.7270126 6.3626537 -5.261012 -3.927554 6.2621584 -0.41778678 -10.691959 9.401988 -14.037639 -3.6628144 -15.959056 -17.624325 -2.034167 5.2193027 7.0365696 14.566175 -8.41081 -12.724071 -1.167524 -6.8133116 -3.057171 12.169063 6.3532314 5.7330604 2.134464 13.036415 -6.8538294 6.473611 -13.51957 -6.7128663 5.3241425 1.1081902 -8.183842 6.3193235 4.8386517 -5.1768036 -4.168769 3.9124575 10.937585 3.055242 5.4510407 3.6357484 0.59877133 2.463179 5.5846653 2.4317405 -7.1159725 -4.7119746 8.038984 -10.603982 3.7696543 12.001847 -3.4515355 1.6105666 2.898833 -3.181728 0.9286149 1.643891 4.509395 5.4038286 -8.876651 -2.909221 -7.4246826 -2.245108 -0.28406054 9.375151 7.558546 9.690844 -10.320444 -15.2444935 -1.4582084 7.574794 8.401289 -13.355987 3.2358909 11.54568 15.0694475 -3.8903985 -5.469517 -2.684648 -3.8884351 3.5849962 -6.564556 12.47555 -7.560336 -0.7769995 -7.1484513 4.651741 6.5652704 -7.7033696 -12.527118 -8.765245 -4.616673 -1.885603 -6.710146 0.6812366 -1.5812796 7.103705 -3.061281 -5.152316 -9.26186 -0.5632216 14.410998 -7.900712 -3.554509 4.329976 5.753198 9.801549 4.4421916 0.40797606 -10.920099 3.0559509 2.7541573 -9.802333 12.868888 16.412989 -0.41960278 6.111026 7.6933284 0.14121029 -18.7512 11.515801 13.548592 -0.8660304 1.0117084 0.17695233 20.550787 1.3504356 -6.308236 -2.3554783 5.427972 10.027763 13.310778 -12.478628 -6.3570304 14.522886 -3.7986214 4.230975 3.2054515 -1.2207468 -9.5863695 -1.3950038 -0.5228759 1.9015559 9.180862 9.160479 13.5489235 -1.9671137 -15.32117 -2.2359986 -14.685501 -10.385895 -1.2427781 -12.206803 20.224602 4.8445015 -3.8979204 5.4521627 -2.9508762 1.8231187 10.125151 -3.790215 -0.771065 2.4026747 10.92164 13.741217 -9.681183 -8.724351 7.0932345 -0.5530104 -9.256368 6.8839645 7.581147 -0.22960743 0.07801442 5.186614 2.4114594 10.059509 15.666275 5.750607 4.6017685 -1.9693635 -7.890295 4.853805 2.2623262 3.5646799 2.6776972 -1.9914882 -0.34994835 0.07218309 3.9297912 6.163747 4.338866 2.1150763 5.4112153 -0.3107167 2.4831376 8.200018 7.816791 -2.8832438 0.13588071 2.126063 8.237148 -2.176646 -4.2559924 -10.007044 1.0018768 1.758281 6.1024294 -2.975253 -6.69091 0.07821105 -14.076488 -5.1657486 -1.1301666 1.5682861 -8.767397 4.8965454 -2.342104 -1.1613722 -3.9965346 -1.6379875 8.720274 -1.1344547 5.089285 1.2446467 -3.5139084 -2.7377706 5.5141716 -6.3441343 -8.1893015 -4.0448537 4.7910905 -4.00414 -2.3121235 5.1736755 -8.867928 3.804594 20.087095 7.7144938 6.398633 4.6565595 -5.8411946 -0.43797907 9.573036 -7.8340645 -2.1960976 -8.229368 4.431463 -7.366255 -1.2883654 2.4828734 -3.0565093 2.8329358 -0.82744086 -2.8026166 11.160819 -1.26279 -2.9600537 3.0226433 0.9722466 6.9033103 17.803835 0.17837457 -6.010358 -8.142056 -13.08669 -2.2728188 -11.4547 0.73750603 -3.9119163 -2.3293674 12.329366 -3.9994464 0.76403105 0.17250365 7.1510735 -2.5756469 12.642542 -5.337418 18.225142 -11.785223 -1.9446702 -16.761227 -4.842856 1.0990989 8.239931 7.319376	Gadoterate meglumine is an organoammonium salt obtained by reaction of gadoteric acid with one equivalent of 1-deoxy-1-(methylamino)-D-glucitol (meglumine). It is used in magnetic resonance imaging (MRI) in brain (intracranial), spine and associated tissues of patients ages 2 years and older, to detect and visualise areas with disruption of the blood brain barrier and/or abnormal vascularity of the central nervous system. It has a role as a MRI contrast agent. It is an organoammonium salt and a gadolinium coordination entity. It contains a gadoterate.
40326	-1.1721599 6.567303 -0.46140844 -4.2957115 -1.6510195 -8.161817 -7.8191442 0.4958303 -2.9449246 2.2582552 6.7948675 -3.6374028 1.3185072 4.418438 2.76984 -1.2629635 7.1954937 0.20794246 -10.191345 3.6045732 -3.8685765 -3.1312485 0.2651283 -8.086268 -3.1794093 -1.301261 -0.80263865 11.601178 -0.91360843 -4.2736254 -2.5615308 -0.5928536 3.972476 4.355542 1.3272396 3.4353735 3.1271584 2.6220102 0.30320728 -0.017246213 -5.3620367 3.27983 5.570014 -8.26399 -3.308971 -5.74441 4.2620177 -4.4043517 -1.2724048 1.3881961 10.153102 -0.42471075 5.51749 3.1533618 0.6411308 3.682557 -4.090122 -4.2087326 -5.905537 -1.0036231 0.12095318 -1.1827898 -3.3991053 7.025492 -1.0135953 2.9554026 1.3732076 0.23186211 2.6418655 2.6125104 -0.22163743 7.7076387 -7.128178 1.3633013 -4.4691877 -2.4112887 -4.554835 7.412257 5.2974443 6.937892 1.755868 -3.0042105 0.5477885 0.8560678 -0.9361584 -4.2635384 0.61205435 -0.7054224 10.595186 -1.4375939 -0.59645206 -7.5806565 0.8829541 3.1675878 -1.0454661 0.46278322 1.7932819 -0.294992 -6.8399134 -0.86953866 4.1218266 -5.237737 -5.914761 -3.5142808 2.157239 4.073768 -0.20833123 -6.5405517 -0.5130922 6.95792 -1.990986 -3.5483487 -5.0880876 -3.133633 3.3360734 -4.5982447 1.6761918 1.6222557 1.7697814 4.4420996 3.0405612 -3.510657 -3.8947961 -2.352935 8.633984 -11.2418585 8.4355545 5.3729095 0.60360265 2.331317 5.803538 -1.5718367 -8.989957 6.167678 8.695349 7.1214695 -2.7848768 -3.1895852 4.274022 4.0037723 -1.944597 1.0221885 -0.12419473 4.0833206 11.096078 -13.86496 -3.1819613 3.214637 -5.81615 1.1354666 6.029319 -5.9069195 -9.875794 2.2427363 1.2801799 1.4049608 4.9231167 2.4896195 3.0969138 -8.241946 -4.928482 -0.10329124 -2.631701 -3.6645472 -0.26972088 -2.9136295 15.816483 5.677639 -7.371236 -3.3954356 -0.36993587 0.872768 7.225747 -0.10518755 3.6839807 -8.425943 4.0053086 -2.129691 -5.9251037 0.4177018 5.663223 1.7030293 -7.5733757 -3.1500974 4.3343077 1.5252355 -11.249131 4.2164116 -0.31621137 0.02733352 8.877992 -0.51566595 1.873143 -4.3088264 -2.7639084 -3.676252 7.31864 -1.3542861 -0.19326521 1.5077101 -1.0473771 -6.2449064 1.8393675 5.364796 0.53863263 -0.49786508 1.3174834 -0.7794329 6.4016924 2.6700888 -4.8625 6.817831 2.162811 -2.291795 7.072638 1.3942318 -4.9248605 2.1451461 2.7856452 0.34295234 5.7922044 -7.6695824 -9.379374 -1.2012353 -8.287382 0.7349217 5.7913494 -2.400935 1.372932 -0.68735063 4.5866866 11.581163 1.822698 -4.1980762 -3.160665 2.0011067 0.33255434 -1.7491013 -3.6579452 -1.0511938 -0.21073073 -1.9356946 -3.6586075 2.249828 -3.9696782 -4.811437 3.5014493 1.5148429 -7.129323 0.32976842 0.05737135 4.7495093 2.7788978 -3.1661792 -3.8258545 1.8127475 5.291094 -4.856981 2.9433846 -4.692755 -3.626083 -2.572854 -4.5465345 0.411022 -5.8883004 -3.7603629 -1.7930667 2.85355 0.514606 0.24406171 2.1113 -3.2361019 3.9057224 10.784954 11.859241 -2.568257 0.9178434 5.601518 -1.7476771 -0.37096134 -10.648419 -6.63844 -7.4518504 4.6962104 0.99579066 0.6709648 1.9881444 -3.2442098 4.609727 0.7579426 5.0099864 3.5056071 7.8943424 -0.6686597 4.1989174 -5.3109303 3.806509 3.5375452 1.597171 5.186652	Permethrin is a cyclopropanecarboxylate ester in which the esterifying alcohol is 3-phenoxybenzyl alcohol and the cyclopropane ring is substituted with a 2,2-dichlorovinyl group and with gem-dimethyl groups. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide, an agrochemical, an ectoparasiticide and a scabicide. It is a member of cyclopropanes and a cyclopropanecarboxylate ester. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.
86289098	-2.8364909 4.327953 -1.3513018 -0.97626835 1.2644922 -7.5423884 -4.8236527 0.6588262 -3.7478826 0.7822868 3.4373236 -4.374211 2.8902647 2.5843947 0.8384214 -1.8507307 0.96197724 2.2888727 -10.180854 5.6276946 -3.0526128 -1.2101672 -1.625424 -6.001525 -1.3197641 0.56382716 -0.47576183 5.2598233 -3.0572295 -4.9180856 -2.2822406 -2.0385725 2.1846032 3.8507097 2.8555586 3.202641 0.32344544 3.655093 1.3672812 2.081973 -0.939086 -0.1609355 0.3214385 -1.0563121 -4.9926033 -1.9676353 4.341388 -0.65677065 -2.462688 1.7482848 6.4780817 2.0613017 1.8235464 2.9810357 -1.6377505 -2.426993 -0.053327113 -2.7466292 -2.3062274 -2.6869779 -4.097419 -2.4737103 1.9740016 5.364455 -3.6910548 3.8691907 -0.67774403 0.9433659 -2.106613 2.2269347 1.1399224 6.178799 -3.0680418 -0.9086495 -4.705203 1.0630692 -4.109653 1.546135 1.7561309 8.260685 -0.66984886 0.0415579 0.19248539 5.153448 -2.2448313 -2.9234233 2.2003324 -0.31203973 4.1709805 0.8874482 -2.1631398 -3.785828 -1.7403315 2.8531919 0.1316149 1.0114636 -0.7646239 -1.149993 -6.526367 0.8129682 0.8527291 1.167872 -2.7884674 -2.5948358 0.67034805 -0.5606202 1.5791607 -1.0682126 -1.5401925 2.6319685 -0.22703865 -6.6203895 -4.501931 -1.847007 3.004046 -3.1663375 3.252756 2.8600514 2.4352539 5.5601406 1.3490651 -1.9794 -5.16936 -0.33238572 5.590439 -5.0476646 6.616347 5.2329216 0.15116984 1.0290174 6.8799076 -0.84080255 -5.4308453 2.5516067 6.4047956 0.14816809 -3.6697123 -4.442377 3.6081126 4.1226745 -2.0772443 0.8703516 3.849885 4.8491664 10.352721 -6.228745 -3.1416767 3.2145402 -6.0960484 2.4297078 5.0124955 -1.9503394 -8.360879 2.21924 0.86254567 0.763901 2.3664737 1.5395232 0.7329336 -4.8985734 -1.3542888 1.5140599 -1.0420119 -4.010993 1.996586 -6.2523303 9.010702 3.707453 -0.6028948 -2.7509885 -5.1341963 -0.076707035 4.6991186 -3.1223457 2.8317866 -3.6323755 7.3258796 -0.36975107 -5.9758997 -5.1314235 7.516135 -1.6810365 -2.7821589 -1.2576009 5.816509 2.1317747 -6.852452 0.52180827 1.5834525 1.195741 9.615586 1.2554675 -0.60541904 -4.942229 -4.7588515 0.4831319 3.121419 0.45723382 1.8832148 -3.3087196 0.37411037 -6.610796 2.94096 0.08827616 0.6169608 0.09728126 1.5249529 -1.6471645 6.1898837 1.2414068 -0.5688652 7.150082 0.61529434 0.6064074 6.1999097 2.600901 -4.5477114 3.6971502 1.5846932 -1.0116055 1.1106361 -2.5940757 -3.2103903 -1.697655 -9.04612 2.0628 -0.34523302 -2.514233 -0.7175855 2.1765594 0.6897329 8.190637 -0.77410364 -1.5854356 -0.8325037 0.22822344 0.17752199 0.06874154 -0.40716833 -1.6591457 2.9089413 -4.2344856 -1.2854605 -1.4780498 -0.13325937 -2.9706492 1.2517562 -1.7290885 -5.2439675 3.7637758 3.2691376 4.731128 2.5316992 0.71718204 -4.194891 0.5474808 5.2260904 -7.5278664 2.2748916 -2.0632083 -0.85069096 -2.6310623 -4.404847 -0.6573558 -1.6312796 -0.95777684 5.2169724 2.180505 4.3464994 -0.69895285 0.8835813 -1.3679187 1.8036687 9.633496 10.350552 -1.8102195 3.3999383 4.3972917 -1.3427244 -3.5990713 -5.4484906 -6.766061 -5.9443517 4.5613904 4.3445816 -1.5454785 1.6941797 0.031022236 4.4063134 -0.90803075 6.871582 2.2090356 5.7115116 -3.7765315 0.9757486 -3.602889 -0.039145857 2.0447128 4.5137525 2.5599868	L-Cys(IAN) is an S-conjugate that is the S-cyano(1H-indol-3-yl)methyl derivative of L-cysteine. It has a role as a plant metabolite. It is a S-conjugate, a member of indoles, a nitrile and a L-cysteine thioether. It derives from an indole-3-acetonitrile. It is a tautomer of a L-Cys(IAN) zwitterion.
10918099	4.4205723 5.534709 -3.1770675 -7.4238024 -9.33854 -4.6645527 -2.4075496 2.3761535 -0.61752313 10.544202 6.1876893 -10.967636 -0.6448753 10.544958 1.2181236 -2.0787287 12.077786 -4.9892206 -10.561765 4.824738 -7.6934595 -13.693017 -10.759852 -5.5001354 -9.053509 2.5607283 2.2300773 17.872007 -1.8651583 -7.8281746 0.04011792 -1.3347546 -2.5370145 8.248691 12.100045 2.607643 -3.0485284 8.356552 -4.4590573 4.632761 -5.4788113 1.8875296 11.083652 -4.8796053 -6.5526175 -2.6969037 1.2305669 -1.044447 -4.1410704 7.6181154 8.444494 -4.821714 5.188923 5.0814595 5.4316216 8.092969 1.907341 7.9717007 0.38637698 -1.6241217 5.8001237 -10.458357 -1.3791641 15.631673 -4.764787 0.49029428 6.0612535 3.713218 4.756678 -2.784248 -1.3878435 6.4135046 -11.444919 -2.032987 2.8976274 -5.6305537 -5.398589 9.496238 5.6061907 6.8187995 -7.6861506 -3.4024863 -2.9572666 10.091076 5.7984705 -6.7466764 2.6829588 -1.1314788 14.803975 -3.2355316 1.660593 0.8303473 -1.4292946 4.389282 -2.1485572 6.410683 1.9553851 0.3497288 -5.947343 -2.1366398 5.056249 -10.192637 -10.027075 -3.020678 0.7473839 4.099286 -10.155396 -6.445875 -2.3664284 10.2934475 -7.955043 1.1927099 -3.3739924 -0.15442802 3.3603613 -5.5235434 0.22907886 -0.29892942 6.1555343 12.101979 3.331976 3.9574575 -3.2948434 -3.0671434 5.8215675 -12.569351 10.472859 7.4119315 -5.0444536 7.4338927 6.6607428 -0.6538403 -14.807492 4.019874 11.591924 2.5109594 1.6522588 5.5439196 20.007732 6.4652104 -10.386021 -0.66698414 -1.0564609 9.125983 5.164158 -17.101282 -7.633683 5.614085 -8.372784 2.0385747 -6.9364653 -3.4856448 -13.185656 5.6216435 7.398117 -3.1286557 7.3651934 10.989129 11.382286 -5.366596 -8.912693 4.367633 -4.7332444 -9.105037 -11.631105 -2.253327 9.97517 5.6045175 -7.358145 -0.19790801 -0.5540277 7.2952514 0.3535373 2.7577667 -4.088293 -5.825025 7.5567584 11.705838 -5.7329445 -3.62044 3.0777733 2.4974954 -9.060804 0.8229219 10.621986 2.3450742 -11.322555 4.0763197 3.157086 5.9593015 11.347875 11.521254 5.762529 -8.778037 1.9659128 0.147837 11.408425 2.8269548 4.4428844 2.0563922 -2.541266 1.1514329 7.6503496 10.84742 -0.8671057 -0.06398162 7.6106415 -1.6559006 4.632117 7.334244 0.93835956 1.8622613 -6.1121974 -8.233259 6.1110816 0.6040946 -3.6221905 -5.237171 7.47723 3.520657 2.9346209 2.0421882 -7.864037 5.9441137 -10.48366 -2.967151 -2.6979573 6.6935763 -3.8165107 6.9852376 1.0251884 2.2305503 0.78147477 -9.563526 5.9483733 4.008496 7.0980115 -1.2740645 -3.0227435 -11.19344 -3.7681727 4.170645 -3.426822 0.8668087 -4.5417404 -3.7197773 -1.1593536 3.6700885 -4.64312 -4.2307324 5.492877 3.4336724 -4.7688546 2.224 0.41754365 5.9364448 8.795397 -4.174589 1.8387574 0.20030145 -6.2342033 -3.3542767 -4.3091455 -0.6311275 -4.9108586 -0.24702777 4.7126427 -2.0453124 5.6002655 -5.763415 -4.661449 0.25634816 -0.5486123 11.041617 7.7182865 -1.8400505 -3.055723 2.2542381 -3.26071 -7.743674 -15.79463 -0.38297236 -1.3029932 0.71541345 2.7888632 -7.33845 -10.643585 -1.2739345 12.032363 3.6267622 10.669437 -2.4368954 14.735047 0.9516704 -6.794651 -17.042227 2.762999 -1.6950195 4.5207715 8.954752	Poricoic acid H is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a dicarboxylic acid, a secondary alcohol and a tricyclic triterpenoid.
44176396	-0.7150556 3.0048 -0.27968082 -3.1120849 -4.1652975 -5.6038756 -0.6185739 -1.0645089 -1.2244437 -0.38706183 3.3031034 -4.8858104 0.62958825 1.8749952 -0.85389996 -0.28691682 -0.0378765 -1.2480804 -6.144744 3.4255536 -3.5128503 -3.2153742 -0.2700198 -3.4160166 -3.5604422 -1.108305 0.6525378 3.6812394 -1.0507125 -2.9195578 0.79148746 -2.3150132 -0.9448236 4.443522 3.2796812 3.1998172 -1.7545261 2.2874904 -0.30781585 3.6504576 -1.2015142 1.2211573 -1.5674872 -2.0566227 -2.5524993 -1.0938294 0.7334338 0.5568552 -0.39014208 3.5138319 3.9939275 0.7089921 -0.268066 1.9304584 2.437919 1.2288039 1.8781052 0.43276381 -0.712521 -1.9629943 -1.7572356 -3.9155686 1.8793678 5.5058703 -2.6840136 1.2358787 3.4188025 2.1506333 0.81489235 0.52515656 0.0972887 4.625486 -3.9196262 -0.85332775 -1.9878249 -1.7836682 -4.3927965 2.1552083 0.38481653 5.088068 -3.2297134 -1.3174098 -1.2213817 3.4771354 2.112937 -3.9787169 -1.1540257 1.3636131 4.9364576 0.11827296 -1.6736639 -1.2902833 -0.3114562 2.8789768 -0.52069926 3.8361812 0.7380759 0.8614079 -2.076783 -0.3001712 1.9339226 -1.6436244 -2.0664158 -2.6283076 -0.11482765 -1.3 -3.3028886 -0.5760119 -1.8155152 2.2017438 -0.9593914 -4.1219406 -3.5263515 0.3425324 0.6313615 -0.44054788 0.44131517 2.7257006 1.1185476 1.4853752 1.0719826 1.0608692 -2.2455077 -0.71541816 0.94852704 -3.5482705 5.4725027 4.206546 -0.8501394 0.020305954 3.8738256 0.46561 -4.7817574 2.5774584 2.786402 0.025385402 -1.2579391 1.1755846 6.452354 0.21863362 -2.7250428 -0.31325462 -2.114079 1.5662746 4.8167167 -6.2624288 -1.8183454 1.5445719 -0.57281864 0.5402635 -0.72907674 -0.8314315 -5.222471 2.7143476 1.5707573 0.3300643 2.5530024 2.1654932 3.135402 -1.9913478 -3.594173 0.65041196 0.08668278 -3.2750754 -0.5744302 -2.2030866 6.241919 2.8424282 -2.781279 0.5642437 -0.50727975 4.4005985 0.7817347 1.7116407 -1.3471441 -1.5581807 5.22896 5.013586 -3.7221243 -5.6710463 2.0158231 -1.0047089 -3.3405876 1.9983038 2.2607057 0.5003209 -3.2506502 1.8972629 2.209174 2.7735128 2.7051358 3.5863707 2.4558477 -3.4715865 0.90625566 -1.1515765 3.423235 0.9599254 0.4062315 -0.5735183 -1.588025 1.9579906 1.5439316 3.1545959 -0.21344015 -0.4273344 2.1450043 1.2589507 2.95918 1.947223 1.833124 -1.6680686 -0.9855442 0.13713108 1.0649848 2.0765908 -2.830946 0.5060475 3.0494556 0.429516 -0.5292516 0.49969864 -1.6805094 1.7610226 -5.4380317 0.27610362 -1.2618883 2.9772754 -2.9198277 2.517202 2.3074353 3.9101663 -3.1422231 -1.6972328 2.4624848 -0.17909873 0.66900295 -0.6228677 -2.1247735 -1.229662 -0.93805885 2.0159056 0.9248018 -0.39241987 0.98683065 -1.730403 -1.4842305 -0.7975365 -2.7896519 -0.6860595 2.52742 0.96587694 -0.9344093 1.3381209 -0.4926186 0.1604571 0.91543347 -0.54241747 0.7389195 2.0229475 -0.0068468302 -2.220107 -1.2068431 0.422566 0.26030722 1.4312066 1.6353889 0.070282266 2.0270076 -2.72196 0.51967204 -1.9675355 -0.015872292 2.2294946 4.3406105 0.31473687 0.410361 -0.8263565 -0.4294654 -1.2238791 -4.1174297 0.56499696 -1.1569359 2.702556 4.01875 -0.16130003 0.11841041 0.267828 2.0442388 -0.18308681 5.0166097 -0.6609578 4.333746 -5.3613186 -2.268442 -5.0374217 -2.3936021 -0.56560004 2.1647668 2.341116	3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid is a succinic acid monoester having an isopropyl substituent at the 2-position and a hydroxy substituent at the 3-position. It is a dicarboxylic acid monoester and a methyl ester. It derives from a succinic acid. It is a conjugate acid of a 3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate.
64685	2.4710236 1.3256102 -0.3881426 -0.87452096 -2.0729578 -0.96009296 -0.91703236 -0.0060858577 1.9686037 3.5209558 4.3001175 -3.2487423 -1.8763348 4.523593 1.4088395 -0.016927019 6.527248 -1.565797 -4.695679 1.5898795 -0.9686712 -5.6462383 -2.487767 1.1148682 -3.5517902 0.9751764 -0.0043868646 6.2514853 -0.2443488 -3.9316492 0.5761048 1.3641049 -1.1333873 2.8055365 4.8025093 -0.37657094 -1.0743598 2.3970137 -2.5159285 -0.7192131 -2.7351716 1.9845327 5.719726 -2.1823099 -1.4592761 -0.25204533 0.30418503 -0.32632142 -0.10632175 2.114338 1.9528688 -3.4359593 2.4729567 -0.25158998 1.053697 4.476638 -0.7202894 3.5872736 -0.98523414 -0.5312815 3.8764734 -2.8469408 -0.7808279 6.650337 -2.3428628 -2.6199505 1.5226128 2.809651 0.10281494 -2.29827 -3.5391693 0.18398507 -4.2632103 0.05216606 2.4731164 -1.969671 -0.25171772 3.7807856 1.7331761 1.7772593 -1.0730786 -0.10404278 -0.86952215 4.0700703 0.2876897 -2.7153618 1.7642499 -2.760409 4.7137303 -1.6570121 2.5987535 -0.65591913 -1.8780537 0.63002336 -0.4795388 2.87421 -0.014577519 2.0608208 -2.3761132 -1.8657775 0.7810501 -4.815426 -2.4609342 0.73467946 3.267315 3.350898 -3.6875353 -4.0287824 -2.215319 4.1895404 -4.40502 2.6835303 2.7200377 -1.4463859 3.5298517 -2.942048 -0.28098 -1.0761079 2.333905 4.0902095 1.5764725 2.016829 -1.9193643 -0.5794177 3.9711456 -5.266059 4.402147 0.55319715 -2.1475332 4.0472603 0.17387182 0.9189154 -3.8381891 1.4898155 3.609682 1.5409931 2.2397416 1.333611 3.694199 3.7681615 -2.9196653 -0.103358366 0.24251339 0.9798014 0.90964466 -2.1902437 -4.334121 2.8048544 -2.1828184 -0.6650454 -1.9756143 -1.234638 -3.1778874 0.99839276 2.266052 -1.1418886 1.6113032 2.0360394 3.6269917 -1.9388154 -2.3201306 0.5372156 -2.913137 -1.1739955 -5.817004 0.6568605 5.192197 1.8540978 -3.5930936 -2.1001425 1.3426499 2.821364 -0.2678187 0.78417516 -1.5916772 -1.4439051 -0.4223035 4.050105 -0.61714333 1.3457347 -2.4074593 1.9736879 -3.1680827 0.12745854 2.0918517 0.20127451 -2.905021 0.52259207 1.1336751 1.0497491 3.5424435 2.2622397 1.094011 -3.4270377 3.0481892 0.92860967 2.895174 -0.23813605 0.8543556 1.6723002 1.8755633 2.109069 2.098787 3.7970285 1.8807038 1.692977 2.5888984 -0.37193984 1.1965804 2.614133 0.31569976 -0.07968122 -3.6707308 -3.4247537 1.2167614 0.6521682 0.66874313 -0.8092947 -0.098785885 0.71692634 2.0916777 -2.8844259 -1.6998259 -0.35923252 0.2760727 -4.1212964 -1.3572617 0.6785123 1.0385103 2.935182 0.654565 0.6506262 1.015898 -0.74723095 0.09141567 1.7758908 1.9177872 -0.10138848 -1.715185 -4.870817 -2.351598 0.6724149 -2.3846388 1.4977574 -3.0828905 -1.0747383 -0.566328 2.7669241 -1.3834121 -3.0980384 0.09519476 0.33888543 -1.7873154 0.14462958 0.33450395 4.011819 1.8792405 -1.5571811 0.64773965 0.34567812 -3.0241048 1.020564 -2.48856 0.44696727 -1.6462969 -2.5150516 1.0183291 -1.039866 2.456629 -1.5815948 0.51859385 -1.0166626 -1.0848595 3.695639 3.5785022 0.21043092 -0.8822923 0.5595983 -1.3336525 -2.7815838 -4.3148956 -1.6851939 0.43833992 0.45344186 -0.5660228 -2.9174087 -5.583748 0.31433308 4.673638 2.3270001 2.2105901 -1.7464854 6.697094 1.9603701 -2.5282447 -5.8192005 0.973963 -0.85795844 1.5359389 2.5575004	Borneol is a bornane monoterpenoid that is 1,7,7-trimethylbicyclo[2.2.1]heptane substituted by a hydroxy group at position 2. It has a role as a volatile oil component and a metabolite.
134160298	-2.3024733 16.893791 10.327851 1.1157044 3.2984443 -42.649845 3.6264966 -0.44925624 27.098124 7.3975735 -2.4286141 -11.122425 -19.925312 16.578184 11.186775 -6.136755 10.364712 -15.858901 -52.197178 24.053684 -11.397034 -30.097466 -23.265839 -11.045015 -21.814459 5.956585 3.2016408 12.104589 3.284742 -12.107103 3.7395818 -1.9951158 7.113536 17.921665 37.0193 -0.9982616 -9.686664 21.514751 4.2903543 -1.1348848 -25.33115 7.686426 -4.0500035 3.4197872 -5.7053623 0.6722331 -1.5033917 12.472676 -1.3950145 43.11888 14.1720085 -6.286703 19.728281 1.0439819 31.703943 1.378768 -8.173679 17.8153 -7.7488317 -3.1580904 7.485933 -15.895454 -0.47655928 12.495718 -10.514911 -2.201798 7.1742525 8.605344 -1.9293892 -17.650513 1.8284733 9.836938 -16.952509 11.761783 2.6766794 -12.04809 -33.37353 25.652935 -5.1708775 4.957244 -16.68299 -14.820733 -9.095152 4.4158306 9.658667 -2.63235 20.135578 6.31807 15.090134 -9.345177 -1.997718 -2.0520532 -0.09813185 4.145408 -2.2680655 -12.067507 18.402084 6.2344637 0.7734373 -7.2201524 18.547104 -0.758287 -28.041483 -0.47428566 19.763157 10.538737 1.5875206 3.3026743 4.5169177 8.378093 -13.295619 13.432847 10.249294 -5.680441 31.145557 -18.86096 -10.869778 7.8889675 23.110514 15.255274 21.465775 6.466045 -26.323828 -7.9146147 11.419003 -43.13633 31.67185 15.696489 -25.75887 16.492659 -0.96688336 6.6043777 -21.871027 31.458097 45.972828 11.080462 13.593969 -5.220558 27.818897 27.995878 -17.280346 1.1539274 8.58253 7.5061626 47.054417 -13.458384 -17.011028 33.17659 -26.122704 5.756615 21.650713 8.2700815 -18.952927 6.339777 -2.5351026 16.33719 36.69504 21.061186 39.757374 -8.833207 -36.630714 2.846222 -16.710754 -1.4119748 13.0669155 -4.888213 60.41072 14.942088 -18.887678 0.108505905 17.09052 22.292765 16.792675 -7.71709 -6.265369 3.6251597 25.940384 22.753876 -5.070785 -1.4147656 -23.190786 5.7332826 -21.341393 -0.95866114 4.0064993 -7.6407866 8.553416 -19.055027 5.4275684 -4.1797905 13.467319 11.150164 3.9309824 14.608406 2.2603488 16.758402 1.9036077 1.8545196 4.0401654 4.3868866 1.4778674 -2.8444324 11.523339 27.159279 12.67284 -3.2261815 -7.8260026 0.02853395 -2.5584183 17.444529 5.058257 -5.9302664 -18.133093 -9.52269 -12.446898 17.783861 -3.91576 1.0329695 10.881591 -15.31886 -5.7933636 -4.7706375 0.4525792 19.208483 -7.9131746 -21.245224 -21.571918 3.58914 11.919324 7.5854816 1.5973569 5.2067995 8.423518 3.9851606 -5.9955664 2.1652474 26.546562 -0.7472537 -28.79852 -13.227362 -8.43968 -6.3845677 -2.1812534 -2.9320073 19.246292 5.597382 2.8312094 -16.65125 -4.011818 -4.084955 5.785704 7.3835826 -13.233477 11.195535 15.682585 20.21419 -1.0500935 -32.48579 -16.287367 7.364916 -16.740698 -12.270231 6.3946347 -1.436507 4.828209 -10.697691 15.873693 8.835285 17.500809 -2.2919805 1.3989484 3.2974403 1.7769995 -0.47363818 32.754635 32.022606 -1.2523508 -14.952803 15.211562 13.268768 4.4337816 -8.963898 2.2603405 -0.70201737 20.279095 -18.325184 -12.752397 -10.752694 25.453806 7.5324388 6.8883843 -10.824796 36.9005 -1.627393 11.442686 -27.606644 -4.8917284 -8.460314 15.52115 8.824643	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is a hexasaccharide composed of two mannopyranose and four arabinofuranose residues in an alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
56928011	-9.004307 64.16654 11.896314 -143.99872 11.921997 -137.94073 -33.57423 57.973103 -81.23209 32.570194 74.90314 -115.87442 8.393607 -64.883095 -20.036686 -83.112976 -12.256052 -24.827097 -114.36032 53.022385 -118.34784 -74.954956 -45.144466 -114.309265 -44.19985 45.32093 91.32287 69.43927 -63.648724 -114.37507 8.287904 -69.81922 -15.991458 106.263054 51.851673 66.161545 -23.04748 72.4613 -0.15284276 139.48444 -43.02993 -20.432547 -35.000763 -18.051544 -157.32324 -20.667881 4.2870617 41.272106 -44.865887 110.03039 89.78177 47.6294 18.595264 67.93665 76.59019 -22.118544 76.967125 18.997501 -17.249971 -46.52915 4.146453 -53.40641 108.02148 45.919613 -79.89695 59.16854 86.463524 48.6656 -5.4331884 13.432573 9.003999 89.20946 -125.515755 7.982031 -65.20405 -5.534642 -72.409294 -21.544107 29.428324 109.497894 -124.85141 -72.69707 -73.26082 98.35192 89.96277 -54.041542 4.5774045 71.50497 94.64194 3.3226044 -17.938074 11.281974 -22.225706 73.60257 -10.602776 18.764706 9.398907 -15.029879 -64.8733 51.482616 38.642143 37.267616 -65.465034 -55.44807 11.5279255 -54.587723 -40.86245 -0.6598868 -11.628693 113.10873 -110.038704 -70.25824 -102.663216 31.467916 41.696003 -38.460938 39.058105 83.254005 20.29415 99.1508 63.588913 -21.019651 -61.091072 -2.7950668 68.748055 -127.98493 155.51503 159.61554 -4.656697 60.472183 176.0295 -1.3099797 -97.8005 122.375435 84.15823 -46.817875 -51.962986 -18.758787 182.40791 2.3474965 -25.02503 -68.819 34.358448 96.32954 130.4688 -158.53049 -23.000805 81.48829 -117.33097 -10.311217 43.166134 -10.259775 -57.642487 49.645916 -24.915071 -21.630035 98.50888 59.11817 115.597015 -70.304344 -145.64084 -8.546728 -56.0668 -105.93007 61.935047 -94.24053 156.96028 60.677082 -83.91148 4.7265296 -52.120476 87.02132 32.58441 25.672386 -3.2381577 -66.658936 165.41628 150.43704 -173.18918 -200.79666 103.97047 -26.189146 -62.723927 64.05886 90.16302 47.199333 -42.879036 25.868404 60.955772 104.43381 121.061775 105.255585 21.393396 -61.6243 -51.543667 12.744034 64.67347 56.616573 34.9702 -15.940366 -64.03609 -81.50346 31.320457 89.592354 -24.312902 -47.15223 82.06874 61.77801 71.00473 67.19077 15.810398 13.217944 23.834929 -34.660908 41.643063 64.28262 -114.54411 0.49254608 49.15252 9.759668 20.606535 39.700115 -77.602585 41.63742 -144.9083 26.267311 -31.313725 33.547756 -104.78982 77.65686 -0.5533312 30.255898 -135.98004 -55.13577 50.270912 50.308743 84.81419 -6.815386 -12.944692 18.016424 68.39789 30.735847 -6.354803 -26.388105 40.672375 -51.263393 1.8163373 -16.333296 -66.97943 55.918087 130.52628 47.129444 -7.319234 67.834305 -51.86353 10.73067 120.38832 -46.675816 35.03357 -30.49592 38.016537 -98.41859 -34.900146 1.5475588 31.8772 22.97999 47.422592 83.48213 109.30846 -54.033237 -38.200436 -5.193582 44.534073 67.3999 108.48077 -31.228428 -13.174397 21.236858 -30.83637 -16.012232 -77.23969 10.164266 -11.8071575 45.582047 111.97069 8.26328 9.602486 22.095795 54.731678 -38.672184 155.13449 -20.7984 76.77748 -55.202545 -27.26791 -113.34676 27.848404 13.980521 70.77322 53.977528	Tesamorelin is a polypeptide that is a synthetic analogue of human GRF (Growth Releasing Factor) comprised of the 44 amino-acid sequence of human GRF with a hex-3-enoyl moiety attached to the tyrosine residue at the N-terminal part of the molecule. It is used to stimulate human GRF receptors. It is a polypeptide and a peptide hormone.
119058223	8.902073 20.445007 7.033289 -8.157505 6.0050087 -23.476173 -5.2854953 15.684151 3.3461876 14.730688 19.048851 -13.775381 -0.34450987 7.6170673 5.99853 -11.394738 6.0369525 0.25839958 -31.648336 11.784179 -20.926928 -18.07049 -17.79936 -17.270523 -17.40772 8.208466 4.361759 18.71832 -9.031467 -16.188728 -1.4701582 -3.6455767 1.3704902 15.822325 20.910023 9.290878 3.729605 19.863121 -0.1802893 6.3157673 -13.233502 -2.3363984 -3.689375 -8.231479 -17.91371 2.3218653 8.639094 -0.5654114 -4.5328946 7.230147 23.61424 -0.28673798 14.834377 11.409343 18.43379 -6.5501113 2.8929086 -2.315606 -9.285269 -12.5119505 5.979039 -13.187467 8.228283 14.924927 -1.932184 -0.23735157 7.980894 1.0832026 5.975561 -0.21449128 1.2804052 6.736125 -19.985401 6.8229895 -2.195582 2.9583073 -18.69377 8.525677 6.7137756 5.7058573 -8.734366 -10.552252 -0.909342 9.157016 2.7806704 -2.526967 12.007662 8.306285 17.134995 -9.854762 -3.6186447 0.18776041 7.684499 2.3823276 -8.51853 0.67717826 14.887959 -1.5209321 6.1205554 3.984536 10.288355 8.580573 -11.132819 -1.4122089 -4.538294 -2.318118 1.0021615 -2.4593635 8.557944 22.578716 -18.95812 -4.671056 -13.895488 -3.421392 14.657504 1.0971913 -4.1964884 1.1209317 15.179886 13.8954 21.570364 -3.2317383 -23.161758 -0.607773 13.27908 -26.342352 29.246061 17.93558 -2.4554973 22.197033 14.620383 -1.735465 -17.789337 18.458937 24.974463 1.4146016 8.734863 -0.48094493 27.694418 15.8232155 -0.8019796 -6.0073576 4.16925 16.970478 27.60277 -24.442966 -4.7112913 27.356264 -22.619982 2.3890758 13.843299 1.305325 -23.925093 1.5323114 -5.4449043 4.7872615 17.077663 21.1788 24.233807 -10.972584 -15.384209 4.074718 -20.14972 -11.679217 10.804458 -11.897602 26.22954 13.390866 -19.169058 0.19869661 7.1740317 13.768198 10.662698 -6.290884 1.362964 -6.3460073 24.934313 10.261862 0.14551473 -6.8918276 1.8615702 0.22907698 -7.6274085 -3.1236756 12.4611025 0.6805346 -3.8276947 -3.2607868 4.161199 0.7941829 14.144597 14.938559 2.3475368 -3.2209015 -6.9162793 5.504925 3.8939164 -2.7328014 -1.9984422 -1.18591 -9.212011 -10.591378 11.296233 17.113247 3.0226183 3.2339518 3.100875 -3.7619803 13.657256 12.777311 1.3264354 3.1530762 1.6169068 1.6147176 0.18728065 9.783091 -4.1456947 5.485772 14.060226 -0.7907554 -3.1380706 -5.9820323 -10.046584 7.803204 -19.24268 -9.477813 -5.0638275 -0.9773616 -0.16978723 -1.4953048 -0.49456304 13.130963 -5.4360924 -7.7441597 2.502605 1.6285679 19.953724 -5.8678193 -3.0833452 -5.620319 7.129102 -0.3007251 -0.73023874 -7.5332766 12.593743 -0.20798975 3.075593 -5.7294593 -4.3702173 1.4328808 15.342894 7.6899495 5.724614 0.1196983 -1.5230436 6.9078894 6.948373 -19.16631 -6.375566 -5.7528286 0.2963352 -8.866175 -3.9029834 -4.617057 7.5183325 -3.413529 6.6795382 3.1148539 11.728448 -6.6074967 -0.9833186 5.8006563 14.414165 0.12351984 21.327242 6.8375297 -0.5059137 -12.606195 2.2485523 2.3295536 1.1389858 -5.734213 -10.00355 0.86878943 14.925992 -6.5899916 0.032219782 -8.796571 8.848155 -3.046117 18.000595 1.2851326 15.264694 -6.61845 5.3247514 -16.593473 -2.8450963 9.677937 5.870402 8.03113	(3E)-octenoyl-CoA(4-) is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E)-octenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (3E)-octenoyl-CoA.
20848931	0.05089847 1.2530487 1.2633282 -2.6247563 -2.1630268 -3.4030728 -0.032599464 0.809171 -0.35784778 1.048624 1.5933049 -2.343597 -0.6624764 -0.62172407 -1.0095785 -0.93144846 -0.9018133 -0.7825632 -2.2513723 1.1066706 -3.078279 -2.4932075 -1.9724247 -2.2387733 -0.97297853 0.3621011 0.9094736 1.443315 -0.5123765 -1.9260362 -0.07266803 -2.8175743 -0.8397962 1.4704037 2.4489899 1.0787491 -0.92759764 1.7787488 -0.40943485 2.4205415 -1.093879 -0.8070479 0.16355371 -0.62737024 -1.4299287 0.16381331 0.23102213 1.2295904 -0.9102193 2.6062255 2.6826544 -0.005569935 0.981004 1.1973068 1.2646251 -0.17235467 0.98865545 0.27690393 -0.8016112 -0.5571034 -0.26513815 -1.5839912 0.9793885 1.7334698 -1.0332559 1.1119118 1.9515245 0.52572596 0.3597262 -0.010305941 0.14401692 2.0917869 -1.9559667 -1.1783756 -1.9867778 -1.1116519 -1.7339613 0.775503 -0.56576574 1.1278812 -1.5023278 -1.0361673 -1.0416781 0.8848227 1.2128035 -1.3418941 0.1936652 1.8398619 1.920272 0.4315241 -0.4199897 0.03737186 -1.0742906 0.4684037 -0.83046055 1.5350796 0.31024396 0.81231546 -1.379329 -0.18343563 1.1960559 -0.61125714 -1.5445367 -0.9693368 -1.0837941 -0.6639639 -1.0248069 0.11993636 -0.36570206 0.7151059 -0.77507746 -1.4477756 -1.0630319 -0.3119741 1.7290134 -0.84502816 0.47193027 0.73211294 1.2533553 1.5033096 1.6599174 0.031243958 -1.7232183 -0.42742074 -0.019210592 -1.5744629 2.7382302 2.7102568 -0.20346823 -0.22054003 2.3787127 0.17096403 -2.3220446 1.4654193 2.0942082 0.8498397 0.40286702 0.24752595 4.249788 0.048031718 -1.3912679 0.116148286 -0.048097193 1.7804258 2.9585607 -2.9135947 -0.5002285 1.731082 -0.6075352 0.5431129 -0.21824145 0.062817946 -2.892376 0.04723856 0.6642091 -0.5193935 2.2390308 1.1630809 1.9659578 -0.36189502 -2.2810466 0.4193818 -0.16963297 -2.3630476 0.08943821 -2.1203856 2.8929355 0.956463 -1.984317 1.1771386 0.16166894 2.1421936 0.40817878 0.3683598 -0.8390085 -1.0479857 2.5113423 2.9933665 -1.3698955 -3.1203017 1.2820594 -0.08908268 -1.8400141 1.0884416 0.71757233 -0.48265678 -0.6667084 0.92636204 0.7753982 1.8613876 2.1677063 2.9955895 0.094301865 -0.2610597 -1.2193995 0.0026791394 1.4886816 1.0862541 0.11673474 -0.33095783 -1.4281044 -0.012628915 1.2820055 2.6733496 -0.41464663 -0.76362896 1.1088268 0.19330698 0.86579007 1.6510953 -0.26216894 -0.89763623 -0.84919935 -0.20168437 0.3404817 0.66110545 -1.53914 -0.34460023 1.3272628 -0.022952754 -0.26972824 0.60492444 -1.3779659 1.6091299 -2.9126325 -0.47053584 -0.6331803 1.0689849 -1.6911018 0.9257693 0.6512455 1.5048465 -1.297157 -0.7691104 1.3502055 -0.5471374 1.5294335 -0.39197236 -0.9329983 -0.21353997 0.35038897 0.21620384 0.06399588 -0.5614644 1.5609355 -0.58461905 -0.7294362 0.5306163 -1.1391435 -0.12165317 1.924564 1.1287048 -0.54429936 0.67509377 -0.05551964 -0.79836565 1.0351317 -1.6708976 0.23894906 0.46425816 0.32297942 -1.2722665 0.5798512 0.18775135 0.19320604 1.0580859 0.6677023 0.48883322 1.6125975 -1.230677 0.02156952 -0.287371 0.93679655 1.6853824 2.5190792 0.8558345 1.2778654 -0.7315511 -0.758663 -0.7783889 -1.5613134 0.24469456 -0.9287012 -0.10262027 2.4488864 -0.614038 -0.09930462 -0.21798533 1.5695642 0.32833534 3.5313165 0.3774604 2.0931246 -2.231862 -0.8188449 -3.0743344 -1.3045489 -0.5586907 1.8414503 1.0746044	(R)-3-hydroxyisobutyrate is the anion formed by loss of a proton from the carboxy group of (R)-3-hydroxyisobutyric acid; major microspecies at pH 7.3. It is a conjugate base of a (2R)-3-HYDROXY-2-METHYLPROPANOIC ACID. It is an enantiomer of a (S)-3-hydroxyisobutyrate.
107461	-1.504937 5.4806423 -0.06623022 -1.8654265 0.7262349 -10.491727 -2.149895 2.3555596 4.6505637 3.1649132 3.1925519 -5.8753433 -3.156818 6.070032 1.514195 -2.6359184 2.8277867 -2.7466278 -12.9618025 5.608187 -3.5392282 -6.7381687 -6.2225046 -3.5055578 -3.626854 -0.23230141 0.70744205 4.091359 -0.60772437 -5.5393753 1.1578493 -0.5919129 2.3225064 4.4159193 6.9797316 1.797091 0.29532358 3.4073987 2.1986897 -0.6201158 -3.4215837 3.4201365 -0.24101049 -0.6243749 -3.8403232 -0.6558015 1.7486843 2.4278538 -0.8727791 8.290058 5.8933454 -0.63694245 4.3963494 2.8634174 5.709467 -0.7083083 -1.6798106 0.89910465 -2.623123 -1.8277786 2.3691716 -2.9003725 2.825612 1.8878968 -4.818692 0.8391868 2.1538477 2.577298 -0.2925717 -1.5667632 1.5013899 2.686602 -6.17464 1.7226548 -2.3250005 -1.2550917 -7.4877224 5.4875097 1.4986224 2.634996 -4.0696473 -5.6057982 -1.1217878 2.8659544 1.3973806 -1.1679419 4.6251206 2.0913653 5.035771 -3.4199703 -1.8922848 -2.5772758 0.40364635 2.7794142 -0.91464293 -0.9778986 4.052228 1.0644997 -1.8215146 -1.0476086 1.6592776 -0.65319073 -7.943603 -0.8344567 4.384036 0.10856682 0.27112877 -0.121510155 0.41384113 5.382071 -4.830963 -0.6150501 -1.2401676 -2.5303533 7.6689854 -4.79078 -0.029390544 2.6687808 5.3673487 6.043366 5.2617397 -1.1417565 -6.8805366 -1.9598672 5.6659007 -7.532222 10.876484 5.8634834 -3.671597 6.421708 1.9751148 3.0113 -8.464277 7.893319 12.083697 1.4424338 2.2416353 -0.7963233 9.298694 8.368851 -1.7987329 -1.6472648 2.3194187 3.8950555 12.056029 -4.9645376 -4.6791577 9.227051 -8.022818 1.0141078 6.3779774 -0.1403761 -9.204967 1.7660246 -0.31339893 1.4696585 9.038853 4.800365 8.691397 -5.1646 -7.278342 -1.3073663 -8.061019 -3.2722554 2.7993824 -4.504677 15.541557 4.4305134 -5.442383 -1.1219215 3.2382412 2.0448008 6.219496 -2.1749537 0.556116 -1.6555108 7.2546816 4.90779 -1.146002 1.0166194 -1.6467471 0.028919654 -4.06304 0.14470397 3.0811954 -2.1574903 -0.9105331 -2.2286575 0.17606562 -2.2434912 7.428501 0.28565776 1.1615677 0.6428171 -1.4274511 3.4926028 0.9114677 -0.80435914 0.18805173 -0.14814812 0.4245414 -3.9955962 2.1556063 6.530244 1.5723308 1.3590952 1.0704511 -2.2101345 3.1610854 4.0095243 1.5993456 1.9540243 -1.4627537 2.0473866 -0.11311555 5.5457478 -1.0986643 2.0614758 1.0521938 -2.831526 -0.087883614 -5.8262663 -3.7235165 2.3383396 -4.147365 -3.2278697 -2.4268389 -1.2614324 1.7618467 -0.6217605 -0.09429747 3.2546208 0.40794367 0.1384595 -2.4331462 0.69218826 4.446613 0.7229265 -3.9599307 -2.9813573 0.762945 -3.2706983 -3.699872 -1.3688376 2.9265769 0.18006402 2.4143019 -2.3917797 -2.542886 -0.58722097 4.295429 4.491548 0.5926878 1.6826601 0.68813807 4.2085137 1.168709 -7.0250382 -2.857968 -0.9334619 -3.0808935 -3.0760503 -1.4259982 2.3890798 -1.3340836 -1.678102 2.1306705 2.953592 3.391883 -0.07889711 0.81387514 1.1364237 2.423495 2.6645882 9.222464 4.1742225 1.9967179 -1.8620692 1.7390692 3.206319 -1.5831902 -2.767562 0.00518003 1.1331577 5.1063333 -4.787237 -1.848094 -3.1751485 5.4260273 0.6118929 2.9958515 -2.5888584 10.185971 -2.548518 1.2367172 -7.842477 -0.88324946 -0.5837177 2.4281387 2.8497868	N(4)-acetylcytidine is cytidine in which one of the exocyclic amino hydrogens is substituted by an acetyl group. It has a role as a metabolite. It is a member of cytidines, a member of acetamides and a secondary carboxamide.
14917355	0.280216 1.1966392 0.17337234 -0.6313678 -1.6041152 0.98438764 -0.6106429 0.71822757 -1.6585047 2.8051999 1.4597358 -0.36237314 1.7177024 1.4501803 0.652829 -0.45941734 2.0541692 -0.9380969 -1.3551385 1.5037833 -1.2164054 0.08530351 -2.3099003 -1.946807 -1.6585246 0.23401287 0.3237946 2.3002243 -0.9613567 -1.1064982 -1.100712 -0.46790716 -0.60334647 1.715189 2.4082537 0.14937718 -0.6940845 2.0318642 0.24719106 0.44206077 0.005316049 -1.7963078 1.1379609 1.255698 -0.68085665 -0.74777776 0.44446993 -0.83515334 -1.18555 0.6355367 1.5807645 -0.7605311 1.5135158 1.6239036 0.99644095 0.7336087 -0.28647625 1.2248366 0.25676385 -0.015219081 -0.43185684 -1.1905621 -0.64701676 3.8168347 0.03195101 0.5583659 -0.23125617 -0.98122895 0.78377444 -0.46653348 0.944456 0.7365355 -0.89650494 0.26370692 -0.43813246 0.4331981 -1.9328917 1.45022 0.47674617 1.1982822 -1.2519201 0.4991832 0.4876374 1.6792482 0.3046452 -0.21483709 -0.8569098 -0.21572796 1.3953735 -0.42423052 -1.0920004 1.7598846 0.84821504 0.93550026 -0.17069949 -1.0956095 0.263416 -1.4327202 0.18931776 0.50265455 1.3802764 0.42794392 -0.8828077 0.044784125 -1.3985391 0.4344387 0.44782102 0.026690423 0.48952675 1.1182151 -0.1843771 -0.5492846 -2.053329 -0.13644414 -2.2227905 -0.32851794 -1.3773059 -0.6475568 1.3852746 1.4497173 0.24101572 0.39479768 -0.102234654 -0.31628448 0.5394492 -1.4307873 0.59178466 -0.29479605 -0.711237 -0.13729563 0.7027773 -2.024788 -1.6473348 0.8652053 0.8780662 -0.5950855 -0.029070184 -0.04305663 2.13585 0.7122237 -0.8359962 0.55619377 0.6830857 1.3768735 1.9759402 -1.5402611 -0.9405532 1.8477123 -2.165846 1.1225895 -0.6982124 0.12939386 -2.1604223 1.477124 0.84283656 -0.35255444 -1.0057911 2.5128765 2.0699224 -1.034549 -1.1823145 1.3003783 -0.2421851 -0.6359211 0.10589079 0.0375759 0.85185593 1.7526152 0.022790805 0.86617124 -0.7664191 0.153689 -0.66301185 -1.1031824 0.18026358 -0.24703948 2.5435514 -0.20509182 0.20857477 0.1781724 0.6550243 -0.20502248 0.22497904 -0.2166935 2.1172087 0.035319418 -2.859504 -0.79553175 0.53822684 0.20818697 2.1250584 1.8927026 -0.29292655 -0.80670434 -0.2733278 1.5403831 1.2326176 -0.04922396 2.2639463 0.3785894 -0.81319857 -0.8841812 1.638734 0.7987647 -1.1073449 -1.3695437 -0.07360539 -1.628174 0.2520842 -0.05400592 -0.46066284 1.6929175 0.6022768 -1.098196 1.5002705 -0.16374989 -0.51235217 -0.60334516 1.5226117 0.50063956 0.28305134 1.8291684 -0.01790531 1.5782243 -3.710097 1.0529696 -0.63774574 -0.5019008 -0.8355881 0.29996747 0.39243385 -0.12483242 1.4547259 -1.6127354 0.7821058 0.02816809 1.2625008 -0.15163134 -0.5303728 -0.91815203 0.8381366 -0.54999125 1.545938 -1.4959675 -0.49502647 0.24069653 0.36381516 -1.1659669 -1.0008476 0.8091035 0.5806196 0.8205229 1.0016202 0.12946264 1.4307642 -0.5195939 1.8144755 -2.3402774 -0.8245793 -0.7711592 0.16629964 -0.10532361 -2.1808887 -2.3717666 -0.8662962 0.27255052 2.5469954 -0.03682602 2.1164334 0.6506767 -1.824501 -0.32895553 0.94077516 1.5729997 0.3880475 -0.6587677 0.96707296 2.0949967 0.84521043 -2.2651842 -2.438673 -0.68346643 -2.136795 0.6644719 0.8907843 -0.66322565 -0.9978784 -0.5996734 1.3250219 1.2843219 1.3691871 0.37541646 1.6454487 0.79932564 0.93155706 -0.0654137 0.59643877 0.5030121 0.35159695 0.66165996	S-allylsulfenic acid is an S-alkylsulfenic acid in which the alkyl group is specified as allyl. It has a role as a radical scavenger and a plant metabolite.
45479636	-0.19619858 4.9263253 -6.4221725 -17.04644 -8.213348 -6.5189605 -9.24001 9.490027 -8.10524 13.715023 14.670962 -12.326085 12.730815 12.707278 10.450291 -13.113836 12.397531 1.1290463 -26.608702 -10.543224 0.103893876 -10.837658 -5.028458 -19.877232 -4.055534 -3.2655492 5.7953978 33.369198 -10.698957 -11.952758 -4.623276 -1.5409474 7.6149254 4.7007957 15.253268 11.434774 -0.15608248 9.520696 1.4572035 -0.09658515 10.703005 -6.8912644 0.4006249 -17.587606 -13.422643 5.5646477 4.73395 0.70994115 -0.3927264 11.770757 14.12333 -6.26948 16.973259 19.04908 6.9136424 -4.521822 -9.429008 -8.968801 -4.2682652 -11.977032 8.020444 -11.579887 -0.042528503 19.369781 -8.625274 6.9988813 4.284062 -3.9829223 12.012346 2.3385153 10.260616 5.866831 -19.794949 3.2743442 -7.1538134 -1.1398869 -12.473487 9.123469 12.643341 -3.7121408 -9.717843 -2.0922453 -5.0918884 8.039032 2.4375322 -0.106440775 1.8253489 -6.9352 15.282363 -4.8299823 -3.254476 2.697946 16.97005 2.0934625 1.2123846 1.0747567 8.86798 1.9139955 1.470723 -2.5914729 4.0068393 -6.4685564 -17.179386 -9.208806 -5.669423 9.247037 -0.919928 -4.9511333 11.701409 3.9543734 -7.3523483 3.590067 -22.303255 -4.4527225 -2.9089952 -10.87538 -6.0728383 5.655471 10.579116 26.205524 17.155638 2.995642 13.700453 5.9178257 8.086532 -29.923965 16.279394 16.712688 -4.583345 15.558361 13.640041 -3.7396193 -20.678305 9.421016 20.402325 -1.626882 -5.292093 2.7147205 32.551205 20.11785 -15.963958 -0.9885399 -4.098681 15.904526 14.429908 -43.69959 -5.690289 4.0720487 -28.139189 4.081252 -5.0615916 -4.1613975 -36.057877 13.97243 5.493553 -3.4085722 12.575243 20.960768 27.054995 -16.306332 -26.680681 7.885453 -4.496277 -19.291363 9.259411 -3.097887 7.181575 21.624111 -12.912023 1.6073952 5.0066752 17.212637 1.2785133 6.940988 -9.385117 -7.0934587 21.82745 15.40639 -14.405289 -10.258646 5.740021 -0.68873304 -17.416103 -3.5245857 17.695597 3.7228277 -13.94616 3.8373492 -0.0005853921 5.933837 5.101758 21.719309 6.9948406 -7.731841 -1.1620758 2.0872693 14.195523 -0.1908423 3.7150257 7.228531 0.0057372674 -4.768889 9.975344 9.916785 -4.0763893 -5.0588107 5.7493 -8.751074 9.530205 1.154686 -13.326198 12.312228 1.7681632 -16.75864 11.017835 -5.1198945 4.6237893 -0.5413187 13.353344 -6.1371517 0.6164422 12.317077 -15.874032 6.5751843 -27.129097 11.207058 -1.2839447 2.7243338 0.2661721 1.9489707 5.2233706 8.521528 -6.4884095 -11.800513 4.6064863 3.0409148 4.665295 -10.477138 -6.371803 -15.567893 -2.5949578 3.8184073 -1.9740496 -6.8156114 -4.7150383 6.371252 2.2638736 0.38962418 -8.787969 17.562412 6.1639934 1.3221042 3.076424 1.8267249 0.64248484 -7.3894744 12.462414 -13.737369 -4.513792 -9.435676 -2.8398874 -22.07286 -12.385741 3.9753823 -4.1491504 14.218519 6.370716 7.3359647 8.672734 -0.82115006 -6.099821 -6.492231 8.83139 13.91991 4.517461 9.680622 1.8005273 8.051459 8.853075 -2.2268705 -25.5823 13.753081 -15.39847 -0.070888594 14.415512 -5.1879086 0.65702033 -2.7691271 22.585258 14.144168 16.017818 8.935709 13.504427 3.9393904 -0.17372581 -12.938742 6.7288675 7.8506274 5.138385 4.382888	Menaquinol-8 is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of eight isoprenoid units. It has a role as an electron donor.
224004	6.5249734 4.9221005 -1.660276 -2.5197682 -3.9291143 -4.602074 -4.372116 -0.55551434 2.152634 7.946834 7.1929646 -4.2455997 -2.1128426 8.80743 0.59650683 0.6897472 12.18735 -1.4418731 -9.4782 6.392177 -5.6096425 -9.634931 -7.4658794 -0.08136346 -8.223971 1.0846812 0.69895685 14.74352 -0.29464215 -6.2636395 2.3404205 1.1803696 -2.6087892 6.3348904 11.45419 -0.53769225 -1.6289376 6.083013 -4.335085 0.24463144 -6.0338345 4.340147 10.903266 -1.4936123 -1.2501264 -2.9256895 2.8964524 -1.7996291 -1.7722495 6.351563 6.597721 -4.6469297 5.5277834 -1.3085513 2.1089463 7.201261 -0.0037162602 5.5899625 -3.2985382 0.5240547 5.561549 -5.9445124 -2.8064554 11.8926325 -4.2918715 -1.9901389 2.861115 4.226452 4.2155695 -3.695257 -6.3597727 2.0290668 -5.384155 0.028383575 5.0040445 -5.389131 -4.244945 9.92341 4.128181 5.059177 -4.8088303 -1.7114029 -0.9150383 8.325596 2.959962 -7.168614 3.9903908 -4.971238 11.839627 -6.3186693 4.6594644 -0.29941422 -3.3359523 3.3158066 -3.7512314 5.1912518 -0.7980252 0.93016404 -2.0016615 -3.2600827 1.1456275 -9.93263 -8.445957 0.91868675 5.4444046 5.0574927 -7.241874 -10.103603 -7.0151687 9.684396 -8.951583 2.1490757 4.8888288 -0.5713306 7.34602 -5.4227505 0.1561348 0.9685755 5.744071 6.7107706 3.049807 3.1222808 -3.2965097 -3.7102532 8.27589 -12.085376 10.980461 4.5465593 -3.9227772 8.970236 4.7817316 1.3337656 -10.538698 4.7694974 9.048737 3.0768917 6.833904 4.2374177 8.236469 9.007026 -4.8022966 0.40193418 -1.1840272 4.0498514 1.1839852 -4.368872 -5.765944 7.2170916 -4.8655066 0.45888454 -3.5011778 0.0018701702 -6.159817 1.6107559 4.2277255 -2.4166484 6.3398957 4.106719 7.675622 -5.133273 -9.518282 1.9725649 -7.5396013 -3.379958 -10.434411 -3.2471378 10.79913 3.8605263 -7.492624 -2.2192738 0.621666 5.6873817 1.656189 2.210325 -3.7307763 -2.6484878 0.38990647 8.861554 -1.9740603 2.5763717 -2.157152 5.5821877 -7.727287 0.7989805 5.0309052 -1.2863247 -2.5403001 -0.08739705 2.8804948 2.7712948 6.88431 7.451358 5.0688276 -5.3367605 3.524014 1.2626773 6.5649195 0.9044752 1.9305695 4.689118 2.8666208 0.7068655 5.090629 7.3429585 5.1895933 6.626448 3.3973045 1.0579251 1.3537377 7.029296 -0.16193572 -2.4847062 -3.6232834 -6.441299 2.425298 3.406189 1.0685602 -5.9030733 -2.200908 1.1928627 4.3285127 -3.959568 -4.477284 1.4506524 0.17233908 -5.578055 -4.3792014 1.2682422 -1.130598 5.350685 0.029256627 -1.0513195 4.033556 -1.541166 1.0538083 4.371688 4.4080396 0.5380986 -2.3735147 -8.027645 -5.2538476 -1.2196268 -3.3404694 2.2003484 -4.6662407 -2.04783 -0.10997066 5.258278 -2.7875104 -5.526354 3.4283679 0.47334027 -2.9546957 2.2151783 0.3032853 6.757354 6.052566 -4.6085525 1.0929089 1.3665416 -5.973908 1.3207622 -5.162696 -2.2250032 -4.984404 -4.0606227 0.7790617 -3.0121305 6.691552 -0.5069721 -1.627208 -2.8133285 -3.1795456 5.6907196 7.2569165 -1.5754628 -2.846489 -3.8174636 -1.3682529 -7.0416117 -10.216066 -4.321001 0.48766834 2.6842382 -0.41219524 -6.851952 -9.606437 -3.613195 9.947946 4.077595 2.8361294 -3.291261 12.777606 0.38443634 -2.9316378 -11.2395315 2.2011235 -4.01125 0.7336158 6.5499797	Dromostanolone propionate is a steroid ester and a 3-oxo-5alpha-steroid. It has a role as an antineoplastic agent. It derives from a metholone.
53262344	-1.7604983 21.066957 7.8978252 -1.609706 -1.5174532 -52.786488 3.313145 -0.9053313 33.13715 11.085603 -2.4595172 -12.410564 -25.666256 21.326664 13.272468 -4.779376 15.499228 -19.729546 -63.240646 29.759966 -14.659352 -36.83454 -28.334278 -12.994364 -26.580923 5.5977883 4.084484 18.947615 4.974398 -11.892738 7.2865567 -3.6041489 9.119115 23.73344 46.934467 -2.7391605 -12.101616 25.669672 3.4526181 -0.9839914 -32.86497 11.854454 -4.675422 2.3752303 -6.2279615 -0.57289654 -1.4224147 16.243044 -5.377422 54.175873 19.310837 -9.899842 24.597914 3.6428022 38.47172 3.1590748 -10.9794855 24.80308 -11.151833 -3.8245342 10.974544 -21.041742 -0.8893851 18.412355 -15.748274 -3.0661302 11.265952 12.055308 -0.5361337 -21.474836 0.9123688 12.084879 -23.418564 12.949193 3.13101 -18.462881 -45.068295 32.690884 -0.39665484 7.363601 -23.012335 -20.058931 -11.724833 7.9481444 12.865516 -6.6141567 21.714619 6.5908074 20.61322 -10.940374 -2.0120647 -4.075563 -3.2471335 6.585896 -6.571451 -14.08777 21.628174 5.637607 1.3111863 -12.099106 24.423203 -4.47999 -35.169876 -2.2223608 26.975227 12.698648 -2.940491 1.059551 3.2335851 11.20094 -17.492668 16.064138 12.367225 -4.9022655 40.56998 -25.128311 -12.340399 14.036789 29.490482 20.029142 24.542456 8.265504 -29.69508 -12.2791195 15.866618 -53.358505 40.04491 22.150248 -34.233402 19.522497 -2.3227994 8.288828 -30.913834 39.285816 57.038235 14.585582 16.379644 -7.989783 36.26366 36.30878 -20.744831 -0.15866369 9.307988 9.5584345 54.545177 -18.769348 -20.558365 40.27888 -31.5699 6.35349 23.498585 11.188658 -21.994787 7.166271 -0.45886263 18.130695 49.13839 25.116117 48.875557 -12.300959 -48.82027 2.3636985 -20.30873 -0.74867564 12.176708 -7.284589 75.316536 20.079327 -28.713383 -3.5072715 21.93309 29.604265 20.791687 -6.19667 -8.28346 3.3889275 30.523312 29.995909 -9.173729 -1.6330957 -28.421452 5.8638177 -29.610308 -0.30885392 3.5265424 -9.006288 11.158035 -23.103643 7.605555 -4.2208586 16.772043 14.61003 7.937165 18.233242 2.3484862 19.520235 6.3995314 3.1135721 4.9381366 5.5123444 2.4771764 -1.5808893 14.564579 36.362 15.5395155 -1.4122492 -5.8612347 2.3117805 -0.8674561 23.065517 5.820074 -7.890093 -22.00779 -11.398814 -12.464205 22.466978 -2.9822283 -1.5795698 11.382154 -16.606773 -5.8604546 -6.890628 -2.2463362 24.68305 -9.831492 -26.340096 -24.59008 8.441592 13.266597 8.548695 3.8391104 7.8565145 9.210474 6.1828213 -6.3390937 4.947123 29.874838 -0.9943793 -34.86329 -16.396832 -10.65671 -5.422979 -3.6758173 -1.2256496 22.148306 5.46961 4.7386384 -16.559534 -6.882279 -8.090559 8.923389 7.829362 -18.974089 15.326315 17.108694 23.629906 0.38264006 -39.988766 -16.207054 11.859619 -21.14934 -15.431004 7.219169 -2.2422748 3.6486568 -11.5879135 17.09592 11.865591 23.74522 -2.3712614 2.9085073 1.6284393 2.4759984 2.7422671 41.231266 35.663296 -2.7404475 -19.007835 15.406395 16.63588 2.748693 -10.911523 4.573458 1.2274592 23.782524 -24.661036 -16.80951 -14.346476 30.879883 9.071843 10.224353 -15.950117 46.733185 -3.6149497 10.93573 -39.1188 -5.479373 -14.051046 20.775648 9.524662	Beta-D-GlcpA-(1->2)-alpha-D-Manp6Ac-(1->3)-[beta-D-Xylp-(1->2)]-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-alpha-D-Manp-(1->3)-alpha-D-Manp is a heptasaccharide derivative in which a backbone of one glucuronic acid, one 6-O-acetyl and three mannose residues is branched at each of the two non-terminal mannoses with a xylose residue, linked alpha(1->2).
51351680	-1.3259418 2.1383576 -2.5509346 -0.8798599 -0.37080863 -3.6614695 -2.3566856 2.624439 -0.21158396 3.0211415 4.976461 -5.249619 -2.024584 4.494151 2.4399147 -3.5578206 3.0901372 0.053037982 -8.5292845 2.32617 -3.4792287 -4.993488 -2.6561668 -2.4116163 -1.1766664 -0.17027256 -0.7645584 7.593848 -2.553192 -4.948581 -0.4949587 -2.6249373 -0.33085588 4.598931 2.3737059 3.154758 -1.2244644 4.531923 -2.2486567 -1.933335 -2.4384854 2.8275485 5.113374 -2.464367 -4.5792027 -2.1715674 4.3094425 -1.9870094 -1.0890664 4.25713 4.8674154 -0.30906665 4.436861 3.1431503 -2.409423 2.6814973 -3.7497022 -0.17257822 -3.1849587 -1.5878754 2.8953645 -1.1220297 -1.1019511 4.0743065 -2.9956791 0.19671988 2.8567924 1.4860332 0.57747704 1.0012205 -0.9659518 -0.8729687 -2.9814432 0.43158555 0.2553917 -2.98454 -3.487675 7.9079933 4.7301626 6.606797 1.0365402 -2.372055 0.4493093 3.3051767 -1.3596815 -2.5265493 0.084302604 -1.9859457 7.8953094 -2.132559 0.7551433 -2.586947 -1.5899882 0.308573 -1.8188003 2.4061105 2.865517 -0.76305085 -4.0424204 0.30744135 -2.6016784 -2.9089353 -5.590929 0.69932264 2.618523 3.2970197 -1.364058 -5.9309187 0.7995054 4.561888 -6.44452 -0.5364709 -1.895848 -2.9638824 4.9961824 -0.68973994 2.774951 0.8864231 0.64739263 7.4699035 2.422449 0.7261974 -4.868894 -3.1329892 7.3549657 -7.9942145 7.133922 2.0066216 -0.2481903 4.1276193 4.6469254 -1.9352443 -5.4111624 3.8786478 5.538992 2.638371 2.5501242 -1.5340472 2.844918 5.3272805 -3.2417395 -0.34442395 -1.4526626 2.2526002 8.350739 -4.223299 -4.2973356 4.6820817 -3.7177644 -1.8749685 4.694163 -4.320405 -5.623194 0.09084465 0.11227292 0.085659504 3.271803 0.37612027 3.3751273 -4.009244 -2.8374386 -0.43647903 -5.809994 -0.6352159 1.9972795 -1.1447428 9.099068 4.665485 -6.667526 -3.89287 2.989184 2.7974799 4.819416 -1.0160376 -0.72777295 -3.2903497 4.6344295 3.7182117 -4.161744 -1.1885698 1.420745 3.8957195 -5.535756 -1.0748681 2.7833464 3.3136606 -4.8466105 3.4744282 1.2498415 0.84321696 5.1450696 2.1853566 1.255511 -0.58351845 -0.79102516 -2.6967509 4.2829156 1.4364439 0.43907374 0.56554747 -2.4404197 -6.3699155 2.870778 6.900957 1.9117773 1.4072263 1.6892262 -2.0811827 3.2729962 3.7582262 -2.1791828 2.4502923 -0.59458923 -2.4076266 3.384811 0.85646665 -1.3208555 -0.41198424 -1.4747357 -1.126107 1.100574 -5.6662555 -6.653207 -0.5306754 -5.312732 -3.113902 2.3644562 0.42288145 1.6101654 1.1943772 1.4577421 7.6701574 1.8855934 -1.3440795 -1.6065791 0.58863086 1.3399947 -0.13918042 -3.6293192 -4.505356 -0.77960604 -2.8674169 -3.3525977 0.643256 -2.3472993 -1.9466703 4.229611 -0.59417796 -4.8572507 -0.6426408 1.631161 4.5400743 2.2163067 0.21647413 -3.8960664 1.5860854 3.3407822 -3.9828064 -0.46175632 -4.2614226 -1.1911803 -2.983498 -2.9345417 1.591042 -2.1664526 -3.5680702 -0.75523865 1.4134346 1.767756 2.2750268 1.9631804 -3.760978 0.51275635 6.8210416 8.62283 -1.7338495 0.9791541 2.7944221 1.1669514 -2.4205642 -8.380369 -5.6596384 -3.6849144 5.790242 5.2857666 -3.7852454 0.90667176 -0.18948457 7.566911 1.8533995 4.8078923 -1.9549458 8.329637 -1.0127071 0.6686761 -6.0108356 1.229787 -0.734253 1.7150972 5.2174997	3-[2-(phenylsulfonyloxy)ethyl]-5,5-dimethyldihydro-2(3H)-furanone is a butan-4-olide having a 2-(phenylsulfonyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a benzenesulfonate ester.
54691709	-0.89556104 2.5702436 -1.6057813 -1.556983 -0.16235536 -5.2770777 -3.2526877 2.360702 -0.41663545 1.8581191 2.5156894 -4.743644 -0.26997462 2.6754794 2.4530306 -0.9157031 2.0118756 -0.685366 -5.1863675 2.2484813 -2.451557 -3.3575752 -0.255461 -3.1972246 0.32116306 0.42062995 -0.96945864 2.3969126 -1.86171 -3.555304 -1.0297449 -0.9078953 2.539671 3.2796197 0.11688629 3.296151 -0.0666031 1.737632 1.0137452 0.77633077 -2.0790777 1.4902601 -0.19419952 -2.796584 0.12662385 0.41626802 3.344118 -1.6433347 -0.8468701 2.2481263 3.3432372 -0.9902859 1.5731025 2.2456007 0.11498289 0.0041354597 -2.8608847 -2.8665233 -1.496622 -1.0028028 0.27574134 -1.640006 -0.28296143 -0.36641216 -1.5731962 0.69509447 1.4791397 1.5775523 -1.2761194 2.0448947 2.6566389 0.6431117 -1.971887 -0.95157117 -2.3533628 -1.7459968 -2.9657414 2.5660675 4.0820556 3.834148 1.0127853 -3.3873878 -0.46114683 0.43230194 0.48583892 -0.8451667 -1.0644708 0.8260151 3.1409597 -0.80698043 -1.429721 -2.288691 -0.69735193 0.3628579 0.61012834 0.35446805 1.7104595 -1.523379 -3.7109582 -0.04675816 -0.5899669 -2.9443223 -2.9565926 -0.7289046 1.3119749 -0.68108225 0.32110932 -1.836601 1.1563913 0.4115939 -1.5399667 -0.9511446 -1.2172238 -0.83827484 4.1130347 -1.049416 2.0689328 0.09463279 1.3071942 3.7727554 2.2011282 -2.204521 -2.5857158 -1.134337 3.1217093 -1.6508353 3.5248244 3.1781416 -0.9096471 0.49705946 2.210919 1.4031295 -4.1080456 0.64477944 4.4184194 2.3433127 -0.91392046 -1.9111394 2.979974 3.252087 -1.130657 -0.9241102 -1.1588691 1.2042596 4.879262 -3.8043988 -1.662738 1.5778211 -2.8299189 1.2296132 4.2342 -1.9831119 -5.7537646 -0.09103998 -0.61875135 1.1573336 4.0166564 0.14386341 0.61368215 -3.1319273 -0.89729494 -1.2992914 -1.0303591 -1.0453387 4.0951247 -3.5952978 5.0939445 1.7377508 -1.8740106 -1.6359913 -0.011590861 -1.1546985 3.82766 -1.1327115 1.6496991 -0.7693943 3.0073874 1.6048148 -0.27205026 0.18765102 2.5262039 -1.2767093 -3.7483072 -2.4107146 1.7750933 -0.0068514496 -3.4621472 1.3569402 0.8206908 0.7369659 4.0323496 -0.6964948 0.28970551 1.1554539 -4.285275 -0.8345007 2.036274 -0.98870766 -0.70262945 -2.2092216 -1.090624 -3.7531264 0.38187015 1.8178363 -1.0856041 0.5872111 1.7341045 -1.8377292 3.4230905 2.0344524 -1.2533287 4.745092 0.7044652 0.5840034 3.6900158 -0.11277038 -0.9427662 2.121161 0.7086816 -1.5340807 1.075451 -3.7030878 -4.6411014 -0.09742527 -3.4561014 -0.06287288 2.4821086 -1.7168996 0.6428412 -2.883885 1.1232646 5.58695 0.47243762 -1.2646868 -1.1920336 0.45929962 -0.62648225 -0.17982528 2.021585 -0.7725009 1.0762509 -2.5748324 -2.1952133 1.6534079 -0.9424893 -2.8893425 2.8117783 0.7838301 -1.3410369 0.6897383 2.3220558 2.7973034 1.9908454 0.7185229 -2.2195945 0.41751388 1.8603234 -2.0035932 1.4212748 -4.1376286 0.23060974 -2.360824 -2.3437972 2.348318 -3.5184531 -0.42011738 0.060967967 1.062863 0.16562688 1.7743231 0.5477113 0.42516196 1.6613126 5.249255 5.037029 -1.9699194 2.3537138 1.8970952 -0.40493762 -0.11718404 -2.8034232 -2.7231252 -0.37395963 2.5607169 2.4507174 -3.2617013 1.8117036 0.19356297 1.2466873 -0.42282858 2.3345134 0.022797681 2.5294402 -1.8337739 0.93990004 -2.9532683 1.1759676 0.034084044 1.2928021 2.238192	3-amino-5-hydroxybenzoate is a monohydroxybenzoate that is the conjugate base of 3-amino-5-hydroxybenzoic acid, obtained by deprotonation of the carboxy group. It is an aminobenzoate and a monohydroxybenzoate. It is a conjugate base of a 3-amino-5-hydroxybenzoic acid.
70679187	5.3070107 10.038639 2.9386714 -13.40043 5.74605 -12.860163 -3.8475976 9.862921 -9.368993 6.387145 13.622826 -16.736477 1.8975148 1.116485 -1.2568747 -8.234393 -4.7066903 6.6913004 -22.223694 2.0867105 -12.957543 -11.47911 -3.4074988 -20.724789 -10.471978 13.890987 2.0719244 18.303299 -10.898939 -12.264205 2.0518713 -9.771674 -3.9779098 11.146525 15.954328 13.154029 -7.480937 24.58896 -6.255029 12.330643 -4.5957084 -14.846162 -4.199066 -5.071993 -20.713106 1.2219982 0.17658868 3.4941816 -0.9774052 9.233703 15.684772 4.5415926 12.306246 7.348043 12.277965 -13.329459 4.008295 -0.4519485 -1.7116694 -9.593816 -2.2933457 -20.678902 7.6318917 21.887453 7.6013155 3.267819 2.953537 -2.846951 5.5705194 -6.61377 -0.33043844 1.4137222 -11.729977 9.877206 -3.5483248 3.8941915 -8.633373 9.557023 3.7492669 7.3458157 -12.852431 -1.8774059 0.27447146 12.066803 3.0601377 -3.695292 9.077959 6.635269 24.293724 -8.073714 0.36555386 8.168853 10.468551 -4.1012406 -2.0119102 3.2021382 4.4224515 1.0162687 7.382957 14.455757 11.328325 9.124855 -7.784542 -2.6951122 -15.125164 5.6771517 -0.58133304 1.391765 7.858836 18.970165 -13.64408 3.4351788 -18.199734 -2.7064342 6.863849 2.3238409 -4.7533336 7.9770875 10.921016 17.58503 22.658142 6.433626 -14.658372 2.1746001 7.8628826 -32.919174 18.766794 24.97926 -0.16127929 12.98758 22.16827 -11.55568 -10.312745 8.075839 13.170415 -4.2036514 7.863728 3.4832523 27.127047 -0.8421689 -11.679988 1.822741 1.9927037 10.413973 22.79433 -28.512445 -5.667163 20.970135 -16.843397 0.6544113 6.3993573 -1.3245778 -18.120832 6.386217 -8.374805 6.3555856 8.161876 20.298355 26.622509 -2.3172023 -15.763335 8.065136 -11.535021 -15.024555 15.387258 0.13924183 11.713669 16.183392 -8.558363 12.112413 7.998217 22.368353 -1.1067338 1.5826566 -5.288808 -3.5196178 30.160858 12.302092 -21.25248 -26.697386 2.8528972 3.993377 -10.656621 -1.5924028 14.067243 8.505547 -6.0777063 2.2383127 9.356056 16.728334 9.132739 25.505371 -4.3808947 -5.427121 0.05824271 2.1036098 2.088459 11.536342 7.2047796 2.237231 -11.422844 -2.255289 6.3406053 5.8907704 6.9052315 -9.757779 1.6518865 -0.80323005 5.2296696 2.6810584 -5.226901 -3.4827669 5.178242 -13.908827 -3.6861682 1.9392469 -10.131662 1.2537568 17.385405 -6.3286333 -6.323142 9.736904 -8.223014 6.010917 -30.583462 0.01710479 -11.174604 0.5027336 -9.703691 14.667163 2.9512703 6.647759 -9.852474 -9.157802 6.14089 -2.1834319 18.755083 -1.1614892 -10.056712 -0.5418676 -2.0435104 -2.7518663 7.6455536 -7.597882 10.475062 6.618813 0.40922886 -4.155329 -6.4880495 12.743817 9.218399 3.3403096 1.4102161 6.3589587 1.2455753 -5.064556 10.375883 -11.852947 -10.869941 -6.0580177 6.2484784 -9.530784 -2.7147903 -8.9456215 13.926419 1.424059 4.7028117 -8.965212 14.286812 -7.254756 -8.020955 -6.050674 2.5943873 2.3533442 7.9038534 19.423166 -4.5211544 -7.26211 11.560131 -7.5356097 -7.0790753 -2.1210315 -8.012596 0.5021434 17.825468 6.0141726 2.5386622 -1.2049773 11.114819 8.168062 16.578814 6.2353883 12.097485 -6.8012977 6.444473 -14.69047 1.754812 4.5248046 8.149984 9.144108	N-(2-hydroxyoctadecanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
25271089	0.63626915 6.1791954 -4.513286 -4.478458 -0.05505882 -5.315321 -8.350338 1.2574219 -2.0915587 1.1087549 4.8658023 -7.2140584 -1.7361768 10.947907 0.4642589 -1.2380465 5.4737988 -1.6028354 -8.783307 7.9014645 -8.164234 -1.487521 -3.4037106 -6.671084 -4.1947556 -0.10679938 2.2903006 9.31259 0.07647352 -4.1102037 1.9457096 0.06435463 1.227318 7.265482 4.303678 1.5803304 6.0438914 2.5845563 -3.0731466 -0.9380947 -3.7971666 1.5791588 2.007347 -2.9415538 -3.5997016 -5.2185216 6.140976 -4.864488 1.3654664 3.787875 7.4219527 0.54707205 3.4289098 2.2166328 -0.3881514 1.1119237 0.45431665 -1.8919749 -4.98093 -2.1398423 1.1669633 -3.1888196 0.19407351 5.29863 -2.5509427 1.064738 2.4846485 3.3233213 0.58348846 2.4853873 -1.9006199 4.403237 -6.004472 -1.2673098 -3.1670017 -2.4925103 -5.1671796 7.2763534 9.311627 7.9711733 0.32402298 -1.9530853 -0.3343458 5.8699284 1.1751804 -6.523244 2.9746811 -1.3328073 12.537176 -4.44198 -4.6236744 -7.0798774 -0.8548782 1.1320847 -2.1098816 3.8667855 1.3170562 0.47389412 -5.659873 2.3783054 3.1300764 -6.524146 -6.8660865 -0.69101554 4.069055 1.5815953 -1.6283512 -1.8032689 -4.013091 5.6917853 -3.144442 -2.7345967 -1.7646558 -2.4753513 5.0910435 -7.362462 1.0485839 5.1907587 3.3011243 6.440218 2.9530177 -2.695591 -4.087325 0.7535131 6.340663 -7.114135 11.8358135 6.979557 -2.3179066 2.9608576 7.975762 -0.40672418 -12.7378845 6.12281 9.732331 2.928609 0.45826465 -2.114535 4.8939495 5.6237297 -2.5087528 -0.79025793 -0.851614 3.7360184 7.098949 -9.074415 -4.1538444 5.319076 -7.6765895 0.9615587 3.3194392 -4.784092 -9.315048 5.1307683 -0.2836693 -4.772785 4.5228376 3.6513312 1.5808822 -7.002533 -4.334142 -1.5572675 -6.7066383 -1.9064444 -1.4006974 -6.1405954 12.115141 2.8143296 -3.3320541 -3.8699436 -3.6735175 -1.0404308 9.50781 0.4448931 1.6823472 -6.172351 3.4477553 4.880164 -4.644315 1.0447433 7.290933 2.4232228 -2.4325228 -1.3423318 6.1055064 -0.8879132 -5.7139697 3.911008 1.3879477 4.721945 8.853779 -0.27886885 -0.6779343 -5.5031805 -1.3023016 -2.7174683 1.7713895 -1.2395126 1.8820664 4.2317877 4.942264 -4.2293677 0.29374576 2.7666616 -0.11014096 2.8444953 1.1740497 -2.1851442 5.237296 3.8902216 -0.15181577 4.1544266 1.3337314 4.0123796 4.5990252 6.3366413 -2.2500591 2.1467657 -5.241521 -1.138908 3.9811082 -10.650405 -7.0603805 -2.9797435 -6.5563445 -1.0221332 3.0582294 -3.9812102 0.12486486 1.0321329 2.4214199 8.259823 2.0627377 -3.0037558 2.1199267 2.8319454 -1.2488081 2.9390984 1.1119168 -1.0458645 -1.2909844 -4.510765 -4.5595818 2.7571373 -0.96565104 -2.273775 3.3903286 2.5999072 -6.54012 -2.0847015 3.7447946 7.2891045 6.017968 1.9785303 -6.3865256 2.2382755 5.1439962 -4.893778 2.8792036 -3.226408 -1.9768971 -0.11635096 -5.424464 1.739291 -7.039828 -1.1473985 -0.49583355 1.4492184 2.2560368 3.2812874 2.794368 -4.458376 0.2406271 7.308872 12.808288 -7.610125 2.295792 3.2226892 -2.535146 -2.8003335 -10.357017 -2.9241185 -3.9365656 7.725719 3.8088088 -3.4890125 -2.6167662 -2.761615 3.140015 -0.44684952 3.2015946 -1.3123108 10.42299 -6.130263 -0.487151 -10.729939 1.1712142 3.0232928 -0.35572153 5.1979322	3-(difluoromethyl)-N-(9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl)-1-methylpyrazole-4-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine. It is an aromatic amide, an organofluorine compound, a member of pyrazoles and a bridged compound.
10219	-1.3206052 5.1422567 -1.8365064 0.8977547 -2.4067037 -6.258802 -12.276331 -4.485486 -3.321107 3.6965947 11.607329 -13.05782 -0.06194985 20.109081 6.452326 4.0951285 8.90972 2.7598314 -12.403855 12.307849 -5.3093705 -0.73998183 -1.9627987 -10.1628275 -4.117715 4.5597672 -3.6915183 18.053474 -1.8394382 -0.6876601 6.7244897 -2.9039578 4.659602 9.075854 4.588796 1.0882312 -1.5334026 4.572429 -1.592931 -4.3105583 -4.1543036 2.8486147 -0.1135704 -6.5915127 6.7622466 -11.858477 6.865997 -9.233057 5.192915 5.423948 5.473025 -7.5949707 4.9459043 2.6609306 0.85478544 3.324075 -4.249064 -0.27548963 -6.962029 -2.8494003 -5.9607854 -2.6699593 -7.695121 12.1529255 3.0401745 -9.089804 0.74086565 2.0083046 1.831898 0.10965029 -0.24772201 2.428598 -1.0762427 -1.0807865 2.6723123 -5.1785083 -10.679333 16.87799 12.516754 9.325584 -2.147446 -6.3661714 -1.0478213 6.1238585 4.6223774 -6.342668 -1.6482395 -8.485369 20.830872 -9.003591 -0.5502117 -3.2003572 -0.08377002 -0.96328735 0.25638333 7.290986 -1.9321905 0.93500173 -0.04964827 -2.564484 1.4072099 -12.679617 -10.971643 -3.0685725 7.46211 5.464683 -1.2740905 -12.814725 -0.51346207 10.341992 -4.3640366 -4.0919857 -4.912974 -1.4702424 14.4760895 -6.9487696 1.434018 2.97125 6.4704385 5.6080737 6.4087057 2.3379092 -5.708496 0.87725276 13.660616 -17.601665 14.38021 7.4795647 -5.5934625 8.38019 5.3968487 0.03664811 -16.015774 6.0509543 15.097773 7.808483 5.297586 2.0962112 6.2932167 10.934385 -8.059789 -2.8157933 -1.1998985 5.051665 8.254636 -6.7564545 -4.259118 4.1892414 -6.18901 6.238669 3.4929075 -0.9833188 -16.687178 0.8679353 -2.3886082 3.2250192 10.919057 0.19071688 7.368563 -9.673604 -12.771443 -0.056150667 -10.254349 -4.1503897 6.0190296 -6.8368053 10.979717 9.971716 -5.6188536 -3.4258544 -0.5969626 3.4063816 5.3039308 -2.493853 2.4867704 -2.4893951 0.6978738 11.532962 -7.178642 2.7553635 4.1998153 2.5444896 -6.845042 -3.4422596 10.257819 -7.7901897 -4.346492 3.263162 1.2245934 5.334469 3.3475275 -1.7258158 4.4401727 -2.021118 -5.7160773 2.0781305 2.6522362 -5.039103 2.3121874 2.1439219 10.513799 -3.8150215 6.730342 4.1583977 4.3901978 2.6463432 -2.7272303 -0.5817918 -0.40109658 6.4797087 -0.6574062 2.9211102 1.8770937 -3.2607799 7.54706 2.7222245 1.3908641 0.44080344 -3.791266 -1.9572903 11.200547 -11.782716 -6.859481 -1.1925185 -8.701626 -7.0315003 4.48796 -4.339536 -2.112123 -3.9070354 4.3291116 6.82613 2.1546195 -4.215192 0.42683485 3.8704555 0.2861775 3.42481 -2.3309808 -1.7587024 -1.2518868 -10.114911 -5.2673464 0.75308526 -2.5036314 -2.7709439 5.5262156 0.87345684 -3.2072058 -0.4736811 3.2995892 8.007658 8.144793 1.6285236 -4.0424232 0.8655809 4.4524927 -10.935652 -0.42241412 -5.3768578 -6.6360474 -5.370794 -7.9770217 2.8893821 -12.431651 -2.3758664 -5.2726526 -0.5184435 3.3451054 6.1839004 0.025830194 -7.891433 -0.8112593 9.591768 13.75633 -8.178826 3.1642256 1.702393 -1.2168446 -5.773888 -16.582819 -8.134395 -12.3135805 7.3034434 9.354211 -8.833916 2.7909713 -2.2881746 9.402556 -0.9129752 -0.8003366 -1.9919912 16.097586 -4.9835215 3.3206327 -8.411719 0.23239988 -6.1594844 1.5492705 10.558919	Emetine is a pyridoisoquinoline comprising emetam having methoxy substituents at the 6'-, 7'-, 10- and 11-positions. It is an antiprotozoal agent and emetic. It inhibits SARS-CoV2, Zika and Ebola virus replication and displays antimalarial, antineoplastic and antiamoebic properties. It has a role as an antiprotozoal drug, a plant metabolite, an antiviral agent, an emetic, a protein synthesis inhibitor, an antimalarial, an antineoplastic agent, an autophagy inhibitor, an antiinfective agent, an expectorant and an anticoronaviral agent. It is a pyridoisoquinoline and an isoquinoline alkaloid. It derives from a cephaeline. It is a conjugate base of an emetine(2+). It derives from a hydride of an emetan.
71080	-0.27949274 1.2613546 -1.2929989 -1.4167378 -1.1239103 -2.6118467 -0.16354913 0.67092943 -0.92491907 0.12863645 1.0038774 -2.878213 0.086340636 -0.04409632 -0.7230347 -0.7848871 -0.5744536 -0.93518114 -3.1623933 1.6517755 -1.8193231 -1.9472363 -0.7828371 -1.4585477 -1.0069505 0.0831624 0.1450388 0.86375654 -0.7393787 -1.9897413 0.21087338 -0.66412836 0.29750174 2.144372 1.6041298 1.3309159 -0.72768813 0.9679596 0.09045875 2.1493242 -1.0233866 0.57241774 -0.4917887 -0.7047656 -2.2652383 0.09366015 0.018637158 0.43065876 -0.67512 1.3882086 1.50217 0.7046125 -0.41690892 0.8454022 0.89912796 0.4905852 0.6793282 0.114055246 -0.14759547 -1.4564834 -0.38742846 -1.8888556 1.7602425 2.5053327 -2.2322288 1.4680878 1.7515165 1.5026249 -0.56209534 0.54835284 0.72782457 1.877028 -2.2789016 -0.7040487 -1.1816002 -0.68981785 -1.1453676 0.48842138 0.11630821 2.3862557 -1.6397893 -0.5958489 -0.6312747 1.83107 1.0230042 -1.7645301 -0.7276462 0.93067694 1.7017268 0.0894265 -1.1026961 -0.5756637 -0.71622825 1.5390576 -0.4017219 1.458688 0.30447012 -0.009234428 -1.5347725 0.17898744 1.1121644 -0.25558472 -0.70544124 -0.7693298 -0.2356228 -1.0055306 -0.9831284 0.3040924 -1.0099695 0.045435872 -0.44754222 -1.4127554 -1.5905722 0.026543714 0.14169112 -0.52798367 1.172925 1.2962556 0.5715491 1.6205797 0.054443732 -0.031609572 -1.3438666 0.09000765 -0.23078799 -0.7982784 2.418581 2.168101 -0.58131045 -0.5826894 2.430463 0.47917727 -1.675003 1.0924673 1.5287592 -0.1397701 -0.81481344 0.47527975 3.5722337 -0.20573252 -0.4782796 -0.23087338 -0.3499426 0.9100915 2.8008 -2.9378834 -1.4620233 1.4633781 -1.0254197 0.23528823 0.30595326 -0.90856814 -2.127794 1.0470031 0.45582858 0.36052316 1.8085858 1.2702571 0.98298174 -0.7120065 -1.2768701 0.07149231 -0.36979818 -1.4447293 -0.3014419 -1.7935628 3.1385286 1.2538116 -0.7796197 -0.4860679 -0.7276162 1.3951839 0.814722 0.68391496 -0.42123955 -0.8743032 3.1382947 1.9384738 -2.1308384 -2.7370512 1.3936682 -1.0173031 -1.9535189 0.23471387 1.7906578 1.1645141 -1.1958703 0.16579711 1.1154482 1.2381259 2.2437737 1.6123883 1.1730349 -1.7455041 -0.28972894 -0.05388923 1.1356794 0.7261801 0.47342584 -0.73922783 -1.5669954 -0.11456379 0.52417964 1.1568944 -0.40822375 -0.2513453 1.3399862 0.07698602 1.4659328 0.84969157 0.6904694 -0.2087586 -0.5866199 0.4544719 1.0011414 0.66886806 -1.4365889 0.20378366 1.5608096 0.19117434 -0.6160139 0.3393313 -1.5354319 1.0860583 -3.0127327 0.25320873 -1.5059342 0.93684715 -1.6213835 1.4347917 0.58120346 2.0681803 -1.869833 -0.91387814 0.759096 0.4193301 1.0153084 -0.2760041 -0.3178498 -0.70761913 -0.37376988 0.7989701 0.24907878 0.4381082 0.22394304 -1.2307087 -0.64075774 -0.48532188 -1.2384515 -0.3763718 1.7420665 0.7752613 -0.7944665 0.8587668 -0.6449097 0.49781364 0.9932126 -0.8750817 0.6893719 0.76592064 -0.26766086 -1.1827828 -0.2641399 0.08064705 0.61933726 0.41943178 1.7433133 0.4166696 0.9807628 -0.95778465 -0.57091385 -0.29011664 0.56974053 1.1254191 1.6545322 -0.2715818 0.17955084 -0.162917 -0.54201806 -0.88539594 -1.6926082 -0.35190082 0.25290978 0.6888659 1.8860581 -0.88519275 0.12345788 0.48435247 0.77969563 -0.27393192 2.9156342 -1.2488159 1.5053331 -1.8151 -1.3377118 -2.516643 -0.5304971 0.25891 0.99205935 0.8682793	D-alanine is the D-enantiomer of alanine. It has a role as a human metabolite, an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor and an Escherichia coli metabolite. It is a D-alpha-amino acid and an alanine. It is a conjugate base of a D-alaninium. It is a conjugate acid of a D-alaninate. It is an enantiomer of a L-alanine. It is a tautomer of a D-alanine zwitterion.
9900225	-1.448839 5.6009088 -1.3269134 -3.7789123 3.5305233 -5.173114 -8.533863 4.8325343 -6.303018 3.6279225 5.567903 -7.6021066 2.2299495 7.2996197 3.634578 -2.965834 1.3484309 2.4919417 -7.9274597 2.2101178 -6.3774548 -0.35071617 -0.10390753 -7.895607 0.88219666 0.23390862 -1.6548883 7.073232 -4.184434 -4.0835733 -1.1144186 -1.5319338 2.656097 1.7014537 -0.15560997 4.250556 2.782672 3.226931 0.49445647 1.1039184 -2.4502554 0.20087914 2.6792285 -3.8984582 -4.3671384 -3.2983537 7.8271294 -3.1737049 -0.66214585 3.1416779 5.6374617 1.3004155 3.3157368 4.0978713 -2.8478603 -3.2122693 -2.3371212 -6.3902493 -4.7735324 -0.17157054 -2.484451 -1.3573419 -0.6471497 3.360729 0.3896824 2.58778 -3.14697 -1.200392 -0.64461976 2.656388 -1.3400142 0.82170916 -2.1517072 1.5340276 -1.9017652 -0.07167548 -2.675894 6.5491548 4.6562386 6.210742 2.2766237 -2.4647338 3.3345008 0.314762 -2.8733459 0.44146788 3.1518888 -2.5743246 7.0940666 -3.313484 -0.91222763 -5.2350903 0.30134043 -1.0599802 1.356733 0.49186864 -0.5107991 0.28124493 -5.3555374 0.7527738 -3.1015904 -1.6305463 -4.759893 -2.6026735 2.784847 2.2431123 3.0285554 -4.3221784 1.8619432 2.5134013 -3.1655443 -3.3483877 -6.6100025 -3.878525 6.1251707 -4.0886784 5.20474 1.9034936 2.732483 6.3005543 2.8528612 -0.48203987 -7.2994275 -1.0357426 8.912506 -7.4369087 4.6629815 6.762344 2.3697526 1.4901372 7.496303 0.35285 -6.3712864 1.785937 6.69787 2.8350577 -2.5811253 -5.4706106 2.415014 4.5194964 -2.9777803 0.6166163 0.55930114 4.8278575 9.374191 -7.3824883 -1.3172957 2.0555112 -8.360539 3.2111938 10.199 -5.3167405 -11.861411 1.3413422 -3.62353 -0.5852611 3.0617542 1.7546358 3.0055296 -7.473811 -1.4081451 -0.13243498 -4.6375856 -4.368469 6.9041224 -2.3071113 9.349585 3.3444874 -2.0361922 -2.0648317 -0.027561694 -0.6686047 5.879661 -0.5976745 2.921432 -3.991679 4.8462086 -1.8175068 -7.8703237 -2.7252383 8.736049 -0.6109988 -4.546832 -1.9550877 6.289297 0.9846024 -5.913169 2.6288567 -2.0865617 0.48018283 9.051093 -0.99686086 -2.1360686 -2.7797394 -4.4824896 -1.9929285 1.12742 1.4344877 -0.021205809 -1.4391377 0.49799255 -10.193263 1.3379893 2.7893424 -0.0009841304 1.9693474 0.48560065 -1.8976501 7.223982 3.5630205 -2.567747 7.2394433 4.532038 1.3065779 4.1718154 2.7338967 -3.8464198 2.638497 -0.81810325 -3.8141675 1.5600264 -10.46254 -7.580885 -2.7950668 -9.291569 1.852796 6.8739996 -3.5302353 0.3235048 -3.6522079 0.45126432 8.531254 1.8779843 -3.8642826 -2.0578496 1.2061145 0.07014848 0.4947111 2.5233433 0.95771277 0.37930554 -6.094977 -2.2816243 -0.034474477 0.29252827 -2.3031797 4.680999 0.12479334 -5.3871336 3.0146785 2.8492768 5.1816297 4.071286 -2.0018513 -4.2999005 -0.31392008 4.862603 -5.5802946 -1.236251 -7.9766226 -0.18231861 -2.8159544 -6.5861316 3.7132754 -5.2233205 -0.16880783 -2.9697704 -0.26329336 2.062601 5.507978 1.5009023 -2.1505837 1.7722158 7.4289894 10.707769 -3.9970648 2.9841785 5.3031673 1.4012375 -0.5704844 -6.6758213 -8.777462 -5.0625443 6.6836033 5.1742053 -2.0109184 5.927142 -1.8401872 5.2362742 -1.0278566 3.2802954 3.0083842 6.231277 -2.384785 2.9646187 -3.8560028 2.2005105 0.7493551 -0.069506004 4.292513	1-(4-butylbenzyl)isoquinoline is a member of the class of isoquinolines that is 1-benzylisoquinoline carrying an additional butyl substituent at position 4 on the phenyl ring.
46224586	-4.771616 31.0984 14.561244 -0.91635764 0.96096694 -81.19654 6.9169455 -2.6186671 52.58755 17.816511 -4.096529 -17.529474 -46.12643 42.217667 24.835457 -5.787909 27.701807 -33.95439 -108.92996 49.67178 -27.843676 -65.02668 -45.536537 -16.873793 -43.207085 11.219496 4.0502014 30.884592 9.016663 -21.442425 10.979921 -5.6020064 9.7403345 36.114147 79.8568 -5.7794166 -22.212029 43.388023 1.0933821 -4.992195 -52.1206 15.926811 -7.497444 3.6124625 -7.752103 -2.5226803 -4.409828 25.217577 0.06179671 87.867195 27.462908 -18.062555 43.195026 -1.0646528 64.309074 5.3976264 -19.353556 42.081913 -19.65494 -3.885953 15.199992 -29.226725 -1.3720158 30.736053 -22.819464 -7.6744914 15.681333 22.375326 -1.1851015 -38.30803 -1.5006292 18.898148 -43.644875 23.882568 5.2651334 -29.97958 -73.39939 53.134434 -1.8629365 14.691632 -42.220753 -27.073969 -17.042267 13.01702 23.054892 -10.885196 37.342434 5.8558016 32.138702 -17.969904 -5.404318 -2.5291452 -3.0785782 6.724619 -9.263642 -21.594624 31.57395 11.283969 7.15064 -20.592093 40.715096 -8.178475 -54.66132 -1.6295943 47.282265 24.579868 -5.553604 0.40076047 2.0970654 20.29588 -32.17699 26.608482 23.414421 -7.937581 64.20786 -41.85186 -18.400246 19.751408 47.012753 29.285622 40.02128 15.351184 -48.55351 -16.564838 26.800524 -89.83663 68.332954 29.040384 -58.068523 30.611263 -3.2180176 11.545507 -54.65618 70.1632 91.54821 23.018288 25.414154 -13.121534 53.53171 62.3279 -37.77476 -1.244805 12.677159 14.100331 87.498825 -21.581282 -35.23975 68.86692 -55.344776 10.998159 38.270035 21.639236 -38.037064 12.222109 -4.7242208 25.591171 79.02795 41.45611 79.01157 -21.527523 -77.253975 6.0445547 -35.351864 2.6389732 18.874985 -8.43269 119.43986 34.466377 -47.04865 -5.2901373 35.661674 49.722595 28.38857 -8.821915 -14.7050495 3.8397505 46.855923 48.404934 -10.231411 -3.3147993 -47.303707 11.464528 -43.047417 -0.15979485 3.546501 -19.258904 12.559155 -36.62047 13.896349 -5.4611826 23.93276 25.333878 10.454703 27.693298 7.585628 30.386276 5.5043817 1.7352388 8.903305 13.231046 10.116281 -2.4580615 26.10046 59.16886 27.50609 -0.9993809 -15.090047 1.8362516 -4.3770666 35.50862 10.858469 -12.798548 -38.528976 -19.710243 -24.519579 36.14261 -0.43489087 0.3229525 12.448535 -28.237972 -11.687104 -11.3356085 3.677025 38.16693 -16.708565 -44.148693 -43.751877 10.458439 25.026348 14.612412 4.9411783 10.902027 18.64561 8.16291 -13.3362 5.1315894 50.66233 -3.863263 -58.04554 -30.064287 -18.594376 -7.227664 -4.4318132 -3.2757497 36.83432 12.450509 8.17142 -28.945694 -8.344059 -16.773916 15.433126 12.870493 -30.448603 25.803131 30.576555 37.84967 0.96050084 -63.37113 -27.699179 21.199654 -38.653748 -21.706408 7.872375 -4.4800067 8.218669 -18.234182 29.199278 17.971552 42.145546 -3.492023 5.446913 -0.3822677 2.7511058 -3.0189521 66.34346 54.793137 -5.029492 -30.581469 26.597466 25.37594 4.1979065 -19.419056 9.159876 4.9244275 36.505627 -41.024956 -30.290724 -23.355095 53.588383 13.62118 9.846886 -26.408537 75.36625 -6.933452 15.606671 -61.879513 -9.554673 -19.35519 29.303335 15.15918	Alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap is a polysaccharide that is a branched dodecasaccharide consisting of three repeating tetrasaccharide units; reported to be a possible epitope of the O-antigen polysaccharide in Salmonella.
173953	4.6984954 12.468692 4.5065594 -9.922821 2.7357807 -11.361764 -4.3911057 9.1605215 -4.8951726 5.1741323 10.830772 -11.257745 1.134411 -4.2234387 -2.5621078 -5.5576143 0.03545763 7.5858083 -17.297913 2.1709142 -9.845343 -6.4799156 -0.79808563 -17.184889 -6.0645304 8.156807 0.28900754 12.514349 -9.300502 -9.906472 1.5376153 -7.458527 -3.8033905 9.356933 12.022485 8.45773 -5.9406953 20.582693 -2.5806255 8.10801 -5.8238883 -9.020929 -2.909319 -7.7024837 -15.969857 -0.28331977 -2.1101391 6.193638 -1.1862465 10.669721 13.121974 5.3863635 8.392929 8.189485 9.513761 -10.228355 3.1508267 -1.6542512 -3.0871494 -6.346548 -2.3019748 -16.700506 5.3372054 19.936424 6.1276197 1.18393 2.0601518 -3.503127 8.387084 0.07948525 -0.5748019 1.2118748 -10.203815 9.443623 -4.0937867 1.1385056 -5.7967515 10.547195 2.5794005 4.700644 -9.970668 -3.6271725 -0.090335265 8.89943 3.163022 -1.0125343 8.7335615 8.156973 19.975739 -9.458422 2.8603802 7.144544 7.6667147 -1.2013397 -0.31210124 0.37128186 6.693919 -1.9503787 9.676378 8.798857 10.437273 7.144263 -8.82693 -2.7780826 -13.450431 4.533121 2.4468367 0.9091873 3.7899592 14.787627 -7.1056824 3.853137 -12.647132 -2.0869584 4.4266267 0.48125148 -5.118096 5.0588126 9.632568 11.061564 16.900787 5.1212797 -14.007972 -1.90418 6.932663 -21.63314 14.413881 17.953718 2.1052654 11.938248 16.32068 -6.911144 -9.048783 9.894886 14.965196 -2.7885518 6.294319 5.6149707 22.58511 2.6546512 -10.154682 -0.16886118 -1.6215373 7.6210966 20.12304 -23.671188 -5.753966 19.147657 -13.57532 4.1456966 7.28958 1.9403834 -13.397559 3.5540407 -7.387948 6.692258 12.484527 19.073536 24.32909 -3.600938 -17.271532 1.9712107 -11.432584 -10.899911 11.420001 -0.89851165 15.245195 12.169118 -10.543021 11.150858 9.143871 14.894326 -0.27390316 0.3387173 -5.3085346 -1.9245112 23.856731 9.97946 -15.315933 -18.342937 1.0227425 1.2970736 -8.876713 3.1198962 11.1083765 6.482089 -1.0323519 1.9278418 7.9072733 11.077743 4.454121 20.84863 -1.9763604 -1.0564673 -0.91021323 1.7224029 4.216139 9.460466 3.9527981 1.9828672 -12.134004 -2.4504342 7.01023 8.718829 4.605629 -7.9787273 0.87519777 0.6775645 0.8018534 5.4477234 -5.2321544 -2.2976396 5.863637 -11.48044 -1.8635697 1.4347714 -9.840743 -1.3398271 17.420725 -4.700665 -6.1441703 7.6844654 -7.9688272 9.597477 -27.055313 1.3324927 -8.529794 3.3645153 -9.00401 8.952327 2.869385 5.9528527 -8.675489 -9.133928 2.3803732 0.8385258 19.570396 -0.057020873 -9.194567 -0.3652078 0.33742726 -2.633712 5.737875 -5.622301 8.804269 2.9615514 1.7636751 -3.8695102 -4.115287 10.494317 9.448667 -0.15280965 -1.4505935 0.4388932 2.8410754 -3.747404 8.358005 -13.789731 -8.907104 -3.9987373 3.3640995 -9.212367 0.91870487 -7.230667 11.102925 -1.5537491 0.964488 -8.201244 11.374049 -7.2896547 -5.726085 -3.4134576 3.393457 0.55273855 7.356083 19.767376 -6.81511 -11.809172 10.391933 -3.3984382 -4.74782 -2.816051 -5.852664 -2.8187075 14.537941 3.263185 3.439994 -4.3289165 9.966569 5.1912155 13.686432 1.5117089 12.498594 -3.765356 6.647975 -13.392497 3.6113799 -0.24256073 7.2033205 9.827048	Dilauroyl phosphatidylglycerol is a phosphatidylglycerol in which the phosphatidyl acyl groups are both lauroyl. It is a phosphatidylglycerol and a dodecanoate ester. It derives from a dodecanoic acid.
7416	0.43679252 4.755203 0.095544204 -1.6111599 0.89507335 -4.97215 -4.387732 2.0397441 -2.2901971 2.0151327 4.269463 -2.2601438 0.44239384 1.3223865 1.2706858 -1.2309594 -1.1442894 0.22782975 -2.972812 2.2568545 -3.1792982 -1.4421265 -0.12157912 -2.6611984 -1.3645341 -1.0447153 -0.9384874 1.951238 -0.80777687 -2.297656 -2.3300924 -1.3623908 0.79895973 0.033723265 -0.49596718 2.7522218 1.1452608 1.9200411 0.15479746 1.1877278 -2.2063234 -0.063583516 1.1443524 -0.13508621 -1.2954047 -0.031687204 3.9491851 -1.91926 -2.1955135 -0.37445778 4.5472584 -0.48137522 1.3164166 1.5880884 -0.96944296 -1.4723259 -0.0330372 -2.1065388 -4.054063 0.89330083 0.99927974 0.5516293 0.20894437 -0.3577682 0.56723386 2.416162 0.3690201 0.7787152 -0.5931994 0.8135872 -0.17765534 0.03900437 0.1674391 1.3618522 -1.0038685 -2.1507373 -0.8662212 2.2444384 3.4791021 0.9755796 0.89410496 -3.1956716 -0.38208532 -0.25794843 -0.5862222 -2.423008 0.47480154 -0.81110895 2.3704772 1.383589 -0.059530344 -2.5982883 -0.0425117 1.1561022 -0.541993 0.87493694 0.7237799 -1.5495443 -3.153995 -0.18246618 -2.0982797 0.22481164 -1.2677445 -1.3742702 -0.63638866 0.011478677 0.4121806 -3.3479564 2.5154915 -0.32218847 -2.836674 -2.464672 -1.5760021 -0.45871332 1.5584619 -1.6930122 -0.8942702 0.04123522 -0.012714267 2.1966906 1.3148057 -0.51145846 -2.938917 -3.2879136 4.416595 -2.1498206 1.645489 2.673973 0.32764414 -0.37922403 0.38280582 -2.0820653 -2.858771 1.2323217 0.27732313 2.0353205 -0.22007272 -5.1310115 0.61839265 0.98266214 1.3058547 0.1403043 -0.3283932 2.4214208 5.850888 -1.760086 0.38383776 2.9285514 -1.394009 0.49124062 4.334722 -3.205813 -4.180032 -0.81488496 0.5400196 0.46339962 1.1758068 -0.48606604 -0.12076545 -1.8910724 -1.2846612 -0.08040252 -2.7915316 -0.15929276 1.58275 -1.0818765 4.8044653 2.2625067 -2.9447284 -3.230693 1.1585861 -0.30642006 3.104058 -2.1046822 3.6253242 -1.943535 4.701291 0.7487891 -3.423855 0.3234062 3.2046251 0.3059967 -3.3132904 -1.0143652 0.7038014 1.535212 -4.1437864 1.7747674 -1.037586 -0.48152244 3.3529823 0.39249137 -0.9578407 -2.3227246 -5.201206 -1.0315638 2.143308 -0.2166267 -1.1650134 -0.28857 -1.7050691 -4.7614684 1.8077223 1.9805601 0.74958014 -0.28360403 1.3728671 -1.3262603 2.869324 2.9379234 -1.3196623 3.6477294 -0.30133498 2.0219853 1.820564 -1.2075008 -1.1194054 0.24385908 -0.704462 -1.570631 1.284196 -3.1767168 -2.458401 -2.3898299 -2.076095 -0.25625506 6.003932 -2.6011543 0.8589534 -2.7332551 0.2952405 4.7733483 1.8821203 0.426646 -0.10132783 -0.06474558 -3.430513 0.94732416 1.4711123 -0.054381073 0.8636174 -2.7650688 -2.176098 0.6333962 0.15853167 -1.351018 2.8302557 -0.06904264 -3.1449337 2.416182 -0.32567188 4.3475842 3.5797358 -2.4227219 -3.3412616 -1.3796519 2.3789356 -2.8691072 0.33382806 -3.9617915 0.34271616 -1.1040579 -1.4019998 1.6170467 -2.584176 -1.743864 -1.5024219 1.4913014 1.0989476 2.870151 1.4800282 0.15821062 2.9334362 4.4126863 5.646006 -2.1997378 3.5493042 1.766931 1.0935795 -0.54468226 -3.8579047 -3.4242606 -2.8534925 2.5490537 2.0884166 -0.98363936 2.3687398 -0.8700579 1.1852903 -0.28235438 3.110915 2.1166108 2.062621 -2.0287838 3.3618593 -0.29979852 0.038567543 -0.21903926 0.9200916 1.827251	Nitrobenzene is a nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline. It is a member of nitrobenzenes and a nitroarene.
1751484	-0.20096433 1.46834 -0.8994248 -2.2542684 -1.0729831 -3.8659797 -1.7507408 1.1747633 -2.5458698 1.8776006 3.1556547 -2.6244743 2.0684404 -2.3739088 -0.2827681 -2.0420847 1.4386803 -0.70381343 -4.630825 2.1185765 -0.7938433 -2.1569643 0.008395344 -4.0600653 -1.2420825 0.376975 2.538483 3.471098 -2.1244283 -3.0072966 -1.0334467 -1.2518495 0.6033997 3.310112 2.4920084 2.30028 -0.33934847 1.6295984 2.0402994 3.0835006 -1.1348177 1.0013915 -1.451381 -0.81204015 -2.5863853 0.18225318 -0.61752516 -0.235537 -1.675476 1.27944 2.1281662 0.9406348 -0.0070759803 1.7692609 0.6948312 0.55095047 -0.52372575 0.7173694 -0.33947986 -1.729485 0.85014844 0.001973983 1.1390859 1.1154618 -2.6034772 1.751621 2.122141 2.2225933 0.8154782 -0.83914196 2.7722728 2.8127763 -4.332686 -0.62083286 -1.9981393 -1.0503564 -3.7213612 0.6215684 1.7415102 3.7181704 -2.6098137 -2.4488764 -2.0960622 3.1051226 1.8633648 -2.0554945 -3.5349848 0.4767173 1.4141623 -0.019135728 -1.2643945 0.2480272 0.37012383 3.0000381 -1.4337745 -0.4774615 0.04605046 -2.0525942 -2.1358328 0.102897 2.512787 -0.82458115 -2.1219568 -1.527169 0.48121688 -0.5799875 -0.53149325 -0.8568039 0.11371477 1.5027696 -0.4624061 -1.084174 -3.4610436 -1.266523 1.5991961 -1.1542685 0.56828016 2.96571 0.33010724 2.6009521 1.1002759 -1.4789355 0.63411546 -0.9593776 0.85523415 -2.6374974 3.953282 2.8175964 -1.3884801 1.0819691 2.01781 -1.2123084 -3.17692 2.7814605 2.069969 -0.7683868 -0.8313891 -0.8618199 4.9858203 2.0095773 0.77416694 -1.1249841 0.041328143 1.752166 3.0621583 -4.6082263 -2.3036451 3.0202591 -1.6178461 -0.32263264 0.033342533 -0.082642525 -1.4610368 0.6399899 1.0454538 -0.08522403 1.9494221 1.0769004 2.8143775 -2.2972932 -4.120789 0.12397063 0.48728776 -1.2971945 2.0506136 -1.9035954 3.9986851 3.4989655 -2.1618266 -1.0525408 -1.4505943 2.2586703 1.571827 0.7265039 0.15566632 -0.54785395 3.2288952 2.0481236 -1.4907202 -2.4235723 1.7957304 -2.4349523 -3.1975005 0.2417078 1.4496909 0.23268133 -2.9104016 -0.5572782 0.41545713 0.8454641 3.9033017 1.8965206 1.8254194 -0.51760465 -0.9140385 2.0190918 3.9916143 -0.09899941 1.877415 -0.2681616 -1.9552288 -0.76051414 0.44438952 2.1367202 -1.4135042 -1.4839569 1.8424354 -0.0014433265 1.9783168 0.28501013 0.21169539 1.5548596 1.6530111 -1.3278596 3.5048816 0.08733716 -1.4864024 -1.6225196 1.4518231 0.5982059 0.55107105 1.9126899 -3.0329175 1.9491099 -3.0529666 2.1188917 -1.089534 0.5002059 -1.7220377 1.7580974 -0.36780125 1.6480645 -2.5308676 -0.6518004 -0.21671467 0.2951364 1.1366149 -1.7159472 -1.8044697 -1.1865497 0.5330129 0.7802867 -0.6178994 -0.6968934 -0.24121965 -1.1376126 -0.10133782 0.05759594 -1.2089542 1.2158914 2.9921427 0.57600427 -1.1544902 1.7760224 -0.8122199 0.36324143 2.9497554 -1.7469898 0.6047831 -1.6396009 0.28013662 -2.9030068 -1.1187392 -1.2555647 -0.57349527 1.0788902 2.961898 2.0046222 1.5942984 -1.3375072 -1.578023 -0.00452289 2.2493196 1.8278347 -0.72637224 0.47088057 -0.3539731 0.7916497 -0.5177642 -0.015099987 -3.0281363 1.1584768 0.4095511 -0.33778772 0.33242 0.122728124 0.773861 0.43965316 0.63440824 -0.32141215 2.9178672 -1.9405252 -0.040207595 -0.7613162 -0.23746443 -1.3568287 0.8161526 0.6075148 2.0388703 2.0439372	Ureidoacrylic acid is the (Z)-3-ureido derivative of acrylic acid. It derives from an acrylic acid. It is a conjugate acid of a ureidoacrylate.
10370467	-2.1804295 8.137714 -3.4586098 -6.527328 -1.1661892 -16.157597 -8.922337 3.686466 -2.9249692 2.3348818 12.292218 -9.891004 1.6135186 13.235637 8.938108 -2.6787739 5.5949435 -1.0151681 -17.694893 7.658805 -3.4661043 -8.466748 -0.55055046 -10.379059 0.24956253 -6.02791 -1.320097 14.890445 -3.204403 -7.527908 -0.9874507 -3.9204392 4.709137 5.666306 1.1431773 8.088928 2.3736894 5.0954185 4.1192694 -1.4709245 -3.0578892 11.207749 1.267776 -11.660854 -0.04170257 -5.5047407 12.785557 -5.7337484 2.470941 8.832798 13.661009 -1.1210899 5.312067 7.7796707 0.6991614 -0.46362555 -7.695463 -8.588783 -8.277619 -1.5826068 -3.4871666 -0.72498083 -2.2163641 4.3728 -4.2926 4.716192 1.6878489 -2.9340644 -1.4747717 7.841068 4.686898 5.305845 -5.9457326 3.7435317 -5.1017013 -4.9098787 -15.299253 13.429196 12.187011 13.006492 -1.0848656 -7.84903 -0.32584506 0.2000806 -0.33244476 -4.547546 0.9603983 -4.7323685 15.661617 -2.8374128 -5.049611 -10.818342 -0.22830075 4.179157 1.7775775 1.6463916 5.989121 -0.9547375 -8.330979 -2.7045476 0.67604405 -11.112835 -10.711758 -6.206171 3.1448774 3.3948967 -3.3270817 -12.394817 4.071984 3.3223639 -4.3707223 -8.108573 -9.383899 -2.1981046 11.817666 -6.6598816 6.866645 3.5010116 2.4172199 10.029974 2.3235068 -0.67612857 -4.446125 -3.7947876 13.912643 -14.407125 10.219386 12.125069 -3.3560078 4.6355133 9.13738 3.0795748 -17.82295 5.6791763 13.709664 8.509205 -5.0177464 -5.8702064 7.795721 11.461494 -6.1065893 -2.6210532 -6.243208 7.3783455 19.253824 -16.75584 -1.911574 1.8672248 -11.292566 3.0183916 13.772718 -6.756464 -23.562923 4.375828 -2.2466865 2.4687397 7.9502983 0.6528943 5.25068 -14.220293 -9.283452 0.8264879 -4.2713194 -8.42775 10.1108675 -5.9871564 19.77038 13.246864 -10.503345 -4.6543407 3.3158278 4.9002867 10.521599 2.726817 3.0909886 -6.496936 10.230941 4.7254615 -10.410373 -1.6541889 11.442098 -0.30225217 -14.111184 -2.7196271 3.4595475 -0.64757216 -15.59948 7.1135616 -3.7768226 2.244041 11.3435545 -0.2515039 2.7264974 -2.3078299 -8.159007 -4.7070723 10.302992 0.7773825 -2.2918775 -1.3733616 -1.4129746 -15.615349 2.9365659 6.3151283 0.7620552 -0.22780494 1.5862846 0.40651718 10.916446 6.6364446 -3.8490276 10.234872 1.3189151 -0.9856225 8.448963 5.5194807 -4.9444027 5.056534 2.4703267 -2.5326855 3.4652472 -10.450405 -13.495985 -3.0989387 -13.22039 0.8579166 12.541329 -1.628548 2.6729028 -3.1744795 7.9580293 17.808788 1.52421 -5.7313533 -4.3677998 2.8278222 -3.0476286 -1.3938929 -2.3642533 -3.3018522 0.17779577 -3.2423353 -4.5013165 -0.76022005 -0.7146782 -6.5936155 7.5311007 1.6550313 -6.9040213 3.308073 0.4191166 10.922397 5.604956 -2.3222685 -7.5231314 -1.3727851 4.573988 -6.972507 2.3335686 -9.53254 -0.6061394 -7.169089 -9.051679 3.2577858 -13.174007 0.6554395 -5.402615 2.354637 3.1667986 6.0194225 4.580272 -5.151746 2.9796307 19.860565 17.333864 -7.049534 5.310629 5.784703 2.2466793 -1.0665209 -17.499397 -13.3155365 -9.973526 11.248856 6.4302897 -7.2464843 11.518386 -1.8960861 10.095665 1.2061968 7.203284 3.6511347 12.87115 -5.6575856 3.458293 -10.597454 2.1347733 -0.6467476 3.2339995 9.680702	Curtisian A is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy groups at positions 3', 5' and 6', hydroxy groups at positions 4 and 4'' and a benzyloxy group at position 2'. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a member of phenols, an acetate ester, a benzoate ester and a para-terphenyl. It derives from a hydride of a 1,4-diphenylbenzene.
9584	-0.41482303 3.0415928 -2.1561239 -0.4325524 2.0195389 -3.4857945 -4.650393 1.0318137 -1.969851 1.2182896 1.4205096 -2.226721 -0.38920456 2.6684918 0.521116 -1.0923457 1.4391516 -0.33970976 -4.9016347 2.1838093 -2.5285745 -0.75043875 0.017833874 -2.057722 0.061426997 -0.49976435 -0.61099386 1.3569971 0.6181779 -1.6172386 -0.6210223 0.28748262 1.4538432 1.81989 -0.32558715 1.8390334 2.2301598 0.70294803 0.05550412 -0.7868647 -1.8696762 1.296973 1.2706982 -1.507352 -2.2070673 -1.1037619 2.651139 -2.0980504 -0.042505696 0.50426906 2.365647 1.0635955 1.1398689 0.7391209 -2.687078 -0.2071778 -0.45245788 -3.3796003 -2.5225182 -1.10577 0.83439714 0.5049723 0.35952166 -0.07048747 -0.84954894 1.1646724 -0.18052827 0.83742356 -1.2323923 2.1976714 -0.07298747 1.2953887 -0.74720263 -0.14933369 -0.9489124 -0.7786206 -0.09009445 2.3655171 3.532876 2.7765021 2.0930388 -1.7531793 0.02696126 0.11735361 -1.0043229 -1.3795035 0.86653936 -0.6970917 3.435287 -0.5918721 -1.8236485 -4.0999737 0.036479793 0.09974739 0.21789098 0.8477025 -0.025314018 -0.9119199 -3.3882213 0.46720648 -0.64950174 -1.7243056 -1.4217452 -0.7876172 0.9653973 1.2906382 1.1495547 -0.8031904 0.7331908 -0.29379433 -1.429535 -1.3699043 -1.2096205 -1.3758564 3.06602 -2.2875905 1.5697093 1.0872619 0.11374745 2.1249092 1.2432271 -1.8579309 -3.08642 -0.27113944 2.5950708 -1.5810945 2.401661 2.0988703 0.13093361 0.38682395 3.1935167 0.26024762 -3.5354111 1.4538188 3.4014142 1.7173929 -1.2301698 -2.3447912 -0.33517915 1.7242135 0.08868065 0.019937921 0.53097254 1.764333 4.342531 -2.850843 -1.119988 1.2792282 -2.9485586 0.75753623 4.138542 -2.9910693 -4.1299777 1.1349082 -1.4449741 -0.1334753 2.5087738 0.34113902 -0.19314034 -3.4570074 0.333246 -1.4066592 -1.5213243 -0.9369647 1.7837224 -1.6607281 5.1198006 0.7545765 -0.632779 -1.5529499 -0.8989885 -1.8726571 4.3948846 -0.4579199 3.2161398 -2.048863 2.1759458 -0.94088703 -1.9021845 0.11413333 4.220546 -0.108454615 -1.5953741 -1.9730217 3.2039907 0.69142026 -3.450609 0.52938473 0.5075425 0.50286156 4.4311237 -1.3648967 -0.8352523 -1.8746778 -2.5794225 -1.3320512 1.0106883 -0.57317984 -0.84994817 -0.09522747 0.8852349 -3.6812825 0.4592561 0.51168007 0.2224933 0.78622663 0.15783727 -1.5544678 3.6702266 1.1315224 -1.3642895 4.26023 1.0316951 2.1498957 3.0326226 1.0039994 -1.383998 1.7960314 -1.9812739 -2.0679338 1.6169885 -4.779 -3.087067 -1.250351 -3.4350529 -0.1697096 2.2607346 -1.3130201 1.3116041 -1.4324365 1.6216824 5.342135 0.88060045 -0.64863956 -1.087652 0.93450534 -0.9206983 0.6533493 1.6599839 -0.64241076 0.2756967 -2.1378388 -1.7630166 2.4947238 -0.6110658 -1.6266464 2.120859 0.28756207 -1.8696405 1.1868397 0.87547725 2.8145826 2.2340636 -0.57483745 -2.2834888 0.7061415 1.5693778 -2.9388514 1.1341565 -3.0853305 -1.1743639 -0.52881247 -2.0962503 2.039504 -2.5969372 -1.4848163 -0.82530856 0.78257537 -0.11379651 2.2488904 1.7001885 0.31118 1.3799968 2.6703365 4.687098 -2.2299318 1.8684943 1.5782868 -0.14972904 -0.44159335 -2.491392 -2.7271688 -1.656378 3.1470077 0.8252487 -1.2284288 1.9508706 -0.98142624 0.46312898 -1.2626498 1.1333144 0.41121596 2.7679076 -0.90633315 0.9226398 -2.9484367 0.9446484 1.4621615 -0.48980576 1.6541348	2-fluoroaniline is a derivative of aniline in which the hydrogen at position 2 has been substituted by fluorine. It is used as a pharmaceutical intermediate It is a primary arylamine and a fluoroaniline.
3036251	6.6626005 6.6642222 -0.5428919 -5.915211 -6.9270186 -8.304455 -4.7858152 -1.8847655 0.80213124 9.398768 8.746991 -11.41898 -2.6647277 11.171882 1.3255304 1.1058073 9.74123 -4.7972455 -11.644178 6.7395024 -9.963758 -10.838121 -9.124523 -3.1154447 -11.738955 3.401611 2.1703455 18.12727 -1.3931792 -7.639818 2.7436619 0.71950877 -4.385062 8.562983 15.169515 0.4662786 -3.8721616 6.5688944 -7.74107 1.832331 -6.847742 0.48732385 9.999743 -2.5705466 -3.9314897 -2.8856027 2.9551518 -0.22631748 -1.8133811 8.590264 6.860091 -4.299751 5.418122 -1.1714169 3.9822884 7.224996 1.9457858 8.805693 -2.4394517 -2.175372 5.879186 -11.836937 -0.9160963 16.678373 -3.8799126 -2.843032 5.023265 5.7874637 1.7662196 -5.622276 -7.5997524 4.276916 -9.642053 -0.5331971 4.306862 -5.2023044 -3.7004142 11.18731 3.9934757 5.672951 -4.724377 0.3139717 -2.2501733 10.70777 3.9180977 -10.033881 7.3126807 -4.4044113 16.548931 -5.1524215 5.256545 -2.4909644 -3.9836817 1.0724325 -3.4591596 8.669711 -1.5550787 4.1580234 -5.2948375 -1.0878698 3.2722294 -8.208673 -10.173498 0.8950318 6.7862186 5.181168 -10.204786 -5.6295967 -7.7408237 10.7376 -10.445577 0.9674512 4.5283766 -0.7455397 8.5945425 -6.768833 -0.86685175 2.2142038 7.1806326 10.032619 4.890439 5.068853 -6.0105352 -0.499087 7.596797 -13.795638 11.899766 7.9541383 -6.573966 7.865456 6.6672153 1.1239232 -12.76214 3.3706183 9.741535 1.5134085 6.1688714 4.4868793 12.627418 5.990176 -9.522764 0.77857876 -0.11528209 4.7713065 2.0143628 -8.820547 -7.7926483 6.108206 -5.7882156 0.5634556 -5.126175 -2.6298099 -9.699128 4.7294455 5.5676937 -3.1854038 6.2117224 6.26915 8.384541 -3.6273868 -7.7269535 1.5176358 -7.1816573 -6.8051987 -12.275562 -2.2180226 12.358344 3.5453084 -7.225263 -2.9334989 -1.960203 8.398243 0.75437963 2.3037853 -5.369997 -4.471709 3.1727989 12.835517 -6.286967 -3.1239238 -3.4293563 6.471889 -8.537939 1.6638305 7.678521 1.4067123 -1.9143562 0.8602387 4.6487365 6.391834 7.7912817 9.831369 4.5894313 -8.542524 5.3502545 1.9606286 8.429149 1.928796 3.5473514 4.7184258 5.29991 3.5121799 7.0789394 9.468778 6.3123717 4.640745 4.776449 -0.47755533 3.365796 7.4438977 1.5542321 -3.9358726 -8.013655 -7.180536 0.6306009 4.256144 0.95775604 -3.1061351 0.09898371 0.43363756 3.2078245 -7.401603 -4.3085194 1.0822649 -3.0880942 -7.56913 -6.425218 2.3928008 -1.936844 9.175053 0.4362095 0.090081975 3.0646513 -1.6778287 4.830725 3.2534158 5.2577534 0.7791092 -2.539956 -9.433986 -7.7092147 0.43644705 -2.4588552 2.1943312 -4.21687 -0.015164293 -3.2526941 4.0363817 -4.4481635 -6.4018917 4.586168 0.5194267 -2.9299092 5.6048417 0.07661958 8.069652 5.1269665 -2.9347832 -0.10270774 5.0896163 -6.620722 1.8360028 -5.0348997 1.3136894 -2.0947053 -2.245693 3.3070078 -2.8405347 7.1344833 -2.8683457 -0.75597906 -4.9627423 -6.109263 5.4845953 11.678115 -0.5217112 -1.2549793 -0.98070014 -1.0389473 -7.3446426 -10.561515 -2.9643724 0.17393392 3.1685376 3.1835568 -7.7056866 -13.4519615 -2.3633354 11.537512 4.6865535 4.8319955 -1.9581711 15.960505 -3.1608977 -6.1239805 -15.976939 -0.08477394 -3.0066535 2.4218395 6.0590672	Stigmastane-3beta,5alpha,6beta-triol is a 3beta-hydroxy steroid that is stigmastane substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a metabolite and a plant metabolite. It is a triol, a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid and a 6beta-hydroxy steroid. It derives from a hydride of a stigmastane.
91828288	9.601427 21.225365 7.500863 -11.077747 7.1136975 -24.613464 -6.048053 18.294292 1.8923814 15.706468 19.966455 -16.540636 -0.18401459 6.143258 5.0718884 -13.147469 5.3027296 2.95312 -34.46938 10.630521 -22.598928 -18.832298 -17.683064 -22.269983 -17.897926 11.65097 4.456561 21.666466 -11.176062 -17.769592 -0.8968175 -5.215735 1.595953 17.990376 23.037378 11.077214 1.6757598 25.3273 -1.3829836 8.761677 -13.731375 -6.183347 -3.9395864 -9.138183 -21.957834 2.1846683 7.0880213 1.0989573 -4.730509 9.692897 25.657337 1.0382042 17.22657 13.370768 20.011013 -9.850108 3.2772315 -2.9473746 -8.586571 -13.601604 5.2796144 -17.113552 8.426785 19.399797 0.9888173 -0.41585684 7.252866 0.356475 7.525166 -0.9027536 1.01932 5.7784424 -21.311941 9.550136 -2.9788961 3.093097 -18.448221 10.473454 7.4161882 5.946189 -11.445331 -11.111791 -0.7235129 11.500735 3.1985087 -2.250793 13.580773 9.551087 21.528444 -12.21005 -2.53927 3.1017864 10.331192 1.5167177 -7.876961 -0.37283438 15.42803 -1.4170811 8.688413 7.370712 12.005852 10.818644 -12.984541 -1.4532535 -7.936893 0.35794187 1.9663768 -1.7962118 10.662716 25.724108 -20.66687 -1.5546259 -16.747408 -3.768019 15.021981 0.5437143 -4.4858346 2.191314 17.290354 17.88096 26.142927 -1.418214 -25.753796 -0.52342856 14.3243265 -31.978647 31.21668 21.65255 -1.8682611 24.523535 18.960094 -4.95782 -18.587408 19.482698 27.433817 -0.09527309 10.624758 0.86785793 32.454426 15.271983 -3.918606 -5.300828 4.6706986 18.735884 31.335064 -30.228533 -6.881971 31.35302 -26.597086 2.8593814 15.107777 1.0907131 -26.341005 2.944638 -7.8911676 6.3471937 19.351727 25.213074 29.924126 -10.955304 -19.009407 4.911557 -22.462729 -14.541345 13.947172 -11.074011 27.647331 17.112516 -20.556797 3.27987 9.099093 16.496637 9.7067585 -6.069948 0.2990505 -6.862198 29.770245 11.6456375 -5.1991825 -12.0145855 2.2925603 0.82976526 -8.91793 -2.6696467 15.436768 2.9087398 -4.319181 -3.0019197 6.31071 4.579312 14.595815 19.914148 0.48718148 -3.5106907 -7.425306 5.7901955 3.6003559 0.22116753 0.25812855 -0.3930276 -12.094233 -10.758328 12.708269 18.290808 3.643572 -0.39263454 3.1206057 -3.3476884 13.566966 12.735522 -0.7751623 3.157501 3.3937898 -2.4632607 0.08471935 8.657466 -6.9595504 5.214883 17.597927 -2.455778 -4.458145 -3.8395216 -12.000246 9.554978 -26.260914 -8.673032 -6.8485727 -0.90018165 -2.4601192 1.793003 -1.0326954 13.634397 -7.829007 -9.23738 2.483619 2.0621948 24.45193 -5.458808 -4.1492615 -4.9252176 6.400145 -1.830941 0.47801238 -8.436873 13.62014 1.5759674 4.3752804 -6.9322963 -5.641215 4.8722186 17.340181 6.6323276 5.322029 1.1568624 -1.0455849 5.8828597 9.108889 -22.5069 -9.164089 -7.4154005 0.6096294 -11.002245 -3.8964407 -5.779924 9.840314 -3.5370257 6.389262 0.08269513 14.365671 -7.8236737 -3.3921435 4.0177917 14.844616 0.878429 21.05134 11.657228 -2.2925656 -14.374482 5.0878663 0.4909911 -0.9398794 -6.3448515 -11.140613 -0.8442014 18.181618 -5.0119805 0.44803476 -9.179975 11.509819 -0.40655205 20.763052 2.4478295 17.192266 -6.160672 6.706841 -18.947296 0.12386206 9.44821 7.429988 9.9451065	(7Z)-hexadecenoyl-CoA(4-) is a hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z)-hexadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (7Z)-hexadecenoyl-CoA.
12308885	5.9016466 13.055957 0.48321497 -3.4589527 -6.717182 -19.09309 -7.165086 -1.8311433 10.965701 13.191001 9.6721735 -10.161666 -10.092724 20.726591 7.3401837 1.6386511 19.033163 -6.433199 -28.417315 15.524455 -9.582536 -22.096308 -20.328375 -0.41153875 -17.932981 1.9963673 -0.3892702 21.775005 1.8625016 -9.901107 4.576218 -0.3929778 -0.49485704 11.990917 26.12725 -0.0066640116 -4.884165 14.2353735 -6.2821026 -1.4004309 -16.912546 6.0562944 14.775605 -0.19200534 -0.067542 -1.766573 2.9060068 0.34551555 -5.726725 17.856556 12.546503 -10.627094 11.299604 -2.5939305 11.118741 10.815157 -6.007936 15.485503 -6.4881625 -0.75931346 11.481824 -12.349 -5.570843 19.831999 -7.5214353 -4.010665 5.48009 8.1094055 2.6881685 -9.854817 -6.3700104 3.300399 -11.84807 3.7674472 6.8418317 -8.791955 -12.740362 23.523266 5.0690265 8.945296 -11.349301 -7.7698536 -0.989369 11.980514 5.3132706 -12.082217 11.658471 -5.229311 20.887098 -8.692842 4.516238 -1.3440268 -5.967599 2.221664 -7.428884 4.111394 2.5808659 2.8113558 -4.773682 -6.3360753 7.781559 -12.700633 -19.939127 -0.6126223 16.4711 9.216437 -8.426403 -10.188637 -5.9904866 12.349615 -15.6965275 7.8176937 11.336541 -1.535703 21.792187 -12.260944 -5.3822823 1.2916683 13.201978 12.132487 8.270178 6.77131 -14.202901 -4.856554 13.983049 -27.007967 20.717972 9.754949 -14.3064785 12.774935 1.0698171 5.333015 -21.048134 13.101755 25.737589 8.14711 12.156552 -0.26305345 17.700811 17.758497 -10.25876 0.27442536 2.7690735 6.568205 12.7803755 -8.0928335 -13.0056505 16.802092 -12.702372 0.30286524 2.2244387 2.8006833 -13.907609 3.708292 4.712078 3.9107194 19.437714 10.142137 17.405602 -6.50129 -18.122267 2.9123816 -13.253182 -2.6712306 -9.087064 -4.3003893 31.187008 6.993032 -14.546531 -6.1281614 5.3322945 11.973543 6.8591547 -3.0682874 -5.934119 -0.9724308 7.2307553 14.933013 -3.5329475 4.874296 -13.720543 7.345015 -18.164232 -0.7306903 5.723349 -3.2995636 -1.2812535 -4.1299357 4.4584494 -0.22328806 12.017657 10.108605 7.335264 -1.4656147 4.114455 7.1947055 11.13995 -1.5134165 3.3888571 7.7517376 4.984761 0.82852644 9.312342 18.193716 13.027559 7.3325415 3.1575909 -0.8095814 2.4290254 14.1527 3.8116212 -3.783094 -12.33819 -12.171288 -0.7405934 6.3979387 2.3688142 -4.901829 -0.88815635 -0.6678809 4.1145306 -8.621864 -2.9551723 4.7705297 0.24087316 -16.959995 -9.61807 2.0137608 5.884665 7.498571 -1.0964019 -0.8193594 11.120185 0.3899128 0.2577953 5.4736476 7.996805 0.33001316 -11.602034 -15.659668 -10.289579 -5.541439 -8.454752 3.0164063 -0.37489697 -1.742748 -0.85095483 2.7877948 -5.8807 -8.864521 6.4876823 3.121636 -5.1934137 8.229825 4.7761745 12.900247 4.761906 -13.820856 -0.9084578 4.5402017 -14.399269 -2.7180243 -3.4078603 -0.27745834 -5.458824 -9.63426 6.5578585 0.15232915 11.967484 -1.271325 1.0945424 -1.5650488 -6.2746763 9.049676 20.18979 6.1944695 -3.4502468 -4.18349 0.66713375 -3.7656784 -13.352765 -8.764986 -0.87686217 4.6627455 5.84904 -16.543123 -18.230745 -4.7255235 18.961643 7.2865314 3.220498 -7.3673363 27.413795 1.595231 -1.6115391 -21.864027 0.18657626 -7.711976 7.622487 10.577499	Erysimoside is a cardenolide glycoside that consists of strophanthidin having a beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl moiety attached at position 3. It is a 14beta-hydroxy steroid, a 19-oxo steroid, a 5beta-hydroxy steroid, a cardenolide glycoside, a steroid saponin and a steroid aldehyde. It derives from a strophanthidin.
91820560	9.04625 20.759535 6.9304256 -10.985632 6.511628 -25.508875 -6.06901 18.02528 2.310375 15.161524 19.76519 -16.512413 -0.17815754 6.2570987 4.784441 -13.055042 4.5527062 2.9084444 -34.370052 10.923543 -22.533142 -18.786974 -18.10108 -22.526 -18.30777 11.495813 4.9842567 21.4902 -11.180533 -16.691599 -1.0725142 -5.0807867 1.9059923 17.713346 22.918968 10.792985 1.3971827 25.088879 -1.1638005 8.422379 -13.529546 -5.8752537 -4.2591095 -8.631475 -21.630909 0.98807985 6.4523993 0.6693194 -4.7121563 9.323597 26.180607 0.6985039 16.743748 13.058105 20.066973 -9.622054 2.583592 -2.947457 -8.260628 -13.269341 5.074264 -16.641487 7.7967024 18.914946 0.8286335 -0.5701276 7.546049 1.4061456 7.541664 -0.7461244 1.1872278 6.5211067 -20.79547 9.7678995 -2.915287 2.2040231 -19.432493 10.422367 7.1957593 6.4331846 -11.8059225 -11.564276 -0.932769 11.293684 3.6369188 -2.7352715 13.285269 9.379899 21.940973 -11.911157 -2.9726214 3.1743827 10.496434 2.090484 -8.335515 -0.7049357 15.346293 -1.7096381 7.9402575 7.7550983 12.833018 10.120155 -13.102246 -1.7916319 -7.5883546 0.2672235 1.9118093 -1.9059386 10.7187605 25.37295 -20.037663 -1.1979307 -16.594524 -3.6776903 15.306291 -0.0006631948 -4.6110673 1.6686776 16.791325 17.87534 25.225615 -1.4905593 -26.294054 -0.5834582 13.801184 -31.807238 31.411457 20.788157 -1.496803 23.595146 18.532064 -5.2790403 -18.224287 19.343729 27.103514 -0.49641803 11.001029 1.0928328 32.078133 14.639994 -3.4181015 -5.0942526 4.7542677 19.048323 31.862947 -30.509357 -6.9206295 31.748331 -26.019854 2.304887 15.275949 1.0619421 -25.782202 3.227035 -7.773596 6.2884064 19.086067 25.51303 29.528742 -10.915097 -18.481522 5.321716 -22.013153 -14.436766 13.887426 -10.783515 27.990248 17.417776 -20.101137 2.9507294 8.338785 16.573391 9.744208 -6.4245567 -0.10882795 -7.178171 29.740044 11.699171 -4.822721 -12.02589 2.4969707 0.6648998 -9.737414 -3.610965 15.016956 2.621869 -5.0780926 -3.0748591 6.5013204 4.980134 15.22119 19.94237 0.62780005 -3.7770762 -7.7224607 6.0679164 3.7794847 -0.21950108 0.5431467 -0.10073912 -12.45109 -10.781055 12.568819 18.505302 3.6468847 -1.1159786 3.428756 -3.638359 13.675616 12.351959 -0.11960605 2.7303805 3.5175893 -2.3805463 -0.11078333 8.881071 -7.200367 5.4034066 17.388062 -2.0907946 -4.037347 -4.3155475 -11.375434 9.291209 -25.945227 -8.831098 -6.4610567 -0.9762619 -2.7298996 2.7300494 -1.6835295 13.921199 -7.722907 -8.89245 2.572428 1.4651886 23.32569 -5.3256183 -3.9071188 -4.6060414 6.1460586 -2.3551304 0.18396942 -9.02382 13.512525 1.5512747 4.1907754 -7.23639 -5.7291927 4.2217984 16.793762 6.980176 5.0835986 1.0052552 -1.5248107 6.25938 8.509312 -23.06297 -8.968274 -7.1123877 0.031054556 -11.117061 -3.521458 -6.1521983 9.040585 -3.967392 6.5113487 0.23428065 13.949421 -7.7065334 -3.8040292 3.8770616 15.024328 0.8920513 20.38091 11.337973 -2.1726246 -14.361552 4.3342 0.14248684 -1.4977897 -6.1756034 -11.460032 -0.87621117 17.54546 -5.194581 -0.14342329 -7.658285 11.247981 -0.35879028 20.782303 2.7116814 16.162159 -5.458075 6.5090704 -18.535803 0.42226338 9.159425 7.7246237 10.172228	(14Z)-hexadecenoyl-CoA(4-) is a hexadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (14Z)-hexadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (14Z)-hexadecenoyl-CoA.
72715775	-1.9515033 8.380355 4.500462 -3.561025 -3.4763165 -16.27336 -1.5381056 0.47414386 4.2283797 1.8570255 3.2913673 -7.063073 -6.0457225 4.958507 0.6612832 -1.0121176 0.46600258 -4.7695003 -18.086588 8.033446 -8.003956 -11.07514 -6.430177 -6.0057416 -6.64686 3.296005 2.6817129 4.947772 0.076216415 -6.742555 1.5375206 -5.1727057 -0.119055055 6.4224553 11.845816 2.830138 -3.8471103 7.2698455 -1.1662263 3.8089767 -8.069687 -0.3996279 -2.4689045 -0.6153557 -3.45031 1.2411128 -0.36520627 5.404939 -2.4487221 13.2994795 7.840366 0.036277145 5.527797 1.2812047 9.359161 0.36107656 1.100645 6.11967 -2.8895965 -2.2350307 0.70620185 -7.1357207 3.6713498 5.563085 -3.917584 0.53379095 5.1099906 2.1049347 -1.7853286 -3.8932247 1.647814 6.6572633 -6.1087537 1.7122276 -3.4037783 -3.0417612 -9.505965 6.0143456 -1.1775972 3.8221436 -6.739697 -6.249619 -2.3960185 2.4582417 3.9840398 -4.522609 6.1598063 5.174645 7.6103973 -0.640056 -0.98803437 -3.5387683 -1.2734495 2.2100208 0.19109142 1.4753088 3.346709 2.9844532 -2.8958774 -0.89176816 7.492023 -0.19976526 -8.720499 -4.1414084 3.7092216 -1.098073 -3.2072275 4.978986 0.4082764 1.6180229 -4.3576655 -1.3990214 -0.03686392 -1.5423887 9.49774 -5.589044 -3.8300576 3.871703 6.85841 5.6240354 6.743203 2.675837 -10.010993 -1.8929889 2.6180303 -10.664011 10.507936 9.8993635 -7.8539786 3.5155644 2.6844335 3.8910441 -8.112862 8.379862 14.096834 1.0033346 1.5218127 -2.4061847 13.691882 4.9504857 -6.2550535 -0.3816689 2.4831746 5.353607 15.964283 -8.199666 -3.7082624 9.258337 -6.000913 1.5249482 5.0318847 2.3417752 -10.179309 2.491719 1.8826861 4.3708725 11.628011 6.6897135 12.0062685 -3.2736742 -11.301787 1.3480612 -3.8417008 -4.2199335 3.7166848 -2.2651286 18.533068 2.876642 -4.7954664 3.001069 2.8461099 9.05647 4.847683 -2.8567894 -3.343183 1.0118483 11.651247 10.357336 -3.4851458 -6.737675 -4.9219294 -0.15394464 -8.839714 2.5511434 2.0510828 -2.2293534 1.6845121 -3.5527089 4.554273 2.105526 6.2124643 6.75356 1.702693 1.3575811 0.051001042 5.149506 2.8894372 2.3932538 0.58481395 -1.0556903 -0.19198656 1.9336451 5.12673 7.606313 5.352069 -1.3094312 -1.8337672 0.69552046 2.3413568 4.469638 4.394043 -2.8202662 -4.7691803 -0.24420898 -2.8862202 5.648976 -4.127299 0.7086417 5.580193 -4.3456483 -1.920204 -0.45292884 -0.10600497 6.816618 -6.451758 -5.124126 -5.874169 2.9572775 -1.187147 5.1325517 1.3578291 3.2673154 -0.443272 1.7134782 1.5660506 -3.4787672 6.9970617 -0.053912714 -9.013372 -3.8295436 -1.4644504 -1.9031132 -0.19910876 -2.5805504 9.474856 1.7310041 -2.4622037 -3.297625 -2.977204 0.7509601 5.1166406 3.6735837 -3.2151291 5.929001 3.6249638 2.4405255 1.9625779 -8.581495 -3.1272624 4.1345162 -1.615506 -4.8647366 2.2978344 -0.598478 1.0977764 -0.33890542 5.5151277 1.8241224 7.8349395 -4.174029 1.5188022 0.008652285 -2.2673104 1.1743106 12.786401 11.646542 0.026642323 -6.098337 2.287082 2.454115 -0.27332497 -1.2799996 0.12813675 0.82811594 10.411179 -4.1059966 -4.488696 -1.1541898 8.679395 3.2812836 5.6928067 -2.8583272 12.745706 -6.956825 0.5219506 -11.319383 -4.019589 -1.4386897 7.3470025 3.3017907	Cellobionate is a carbohydrate acid anion that is the conjugate base of cellobionic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a cellobionic acid.
76332273	0.5032618 5.162956 -3.9748707 -3.7260427 1.1927167 -2.027068 -5.806274 1.850852 -6.309497 3.2683399 4.8790784 -5.7214913 2.0896792 4.853652 1.3387315 -2.5469158 0.9078411 0.01150503 -6.9640026 3.8061128 -3.523775 -2.003362 0.16066428 -5.5218034 -1.3520975 -0.20207682 -1.5215169 4.624801 -1.7791156 -4.8609915 -1.178609 0.117355555 1.8137435 5.1861825 0.71896774 4.7325306 0.8878645 1.6281378 1.0548904 0.109410405 -1.758086 1.7891974 0.7151735 -1.946678 -2.9038346 -2.3451445 6.584247 -5.6201324 -1.287685 2.0122118 4.9361954 1.8644459 4.907817 3.6095798 0.30823088 0.7668158 -1.8375769 -4.214701 -4.1531496 -1.0907869 0.7392292 -3.2127779 1.4588563 5.141344 -1.4264855 2.7580993 -0.27593714 0.6084745 -2.3242204 2.5399964 0.59213394 3.419132 -4.4861026 -0.93294346 -2.7771583 -0.20052439 -4.380561 4.008057 5.7128267 5.128219 1.026995 -3.2058408 1.0865384 2.3466895 -0.9113878 -0.07379654 1.6514814 0.20960443 8.558677 -1.8749967 -3.6132019 -4.339915 -1.098586 2.1911614 0.65128994 2.3544612 0.2975198 -0.3070935 -2.2334893 1.7062045 0.37019745 -4.66927 -5.126876 -2.941174 2.2114825 0.61376035 0.13981354 -2.0672133 -0.41503605 4.7700167 -4.1244535 -3.1434107 -7.379616 -4.022393 2.9901521 -2.439889 4.0090556 2.9474466 -1.0300887 5.5774612 3.5754108 -4.7512927 -3.40546 -0.1566792 6.6174393 -4.820911 6.76395 5.067278 1.003667 3.7809722 6.0475945 -1.1743011 -8.013348 4.7655425 5.0508657 0.11093843 -1.1296529 -3.0231884 3.521832 2.9251277 -2.8871405 0.25125387 -1.3481905 2.2486055 6.6852207 -7.316146 -3.2588968 4.1855965 -7.8139553 1.9680982 5.1475725 -3.358887 -7.485488 1.9632396 -0.93436646 -2.2738466 3.1889863 1.9831603 1.3938644 -7.355649 -0.7113741 -1.5752933 -6.7793856 -1.8347627 4.0546865 -3.3354096 9.661053 3.720684 -1.8812809 -1.154611 -0.33737022 -0.35134423 6.504214 0.4173032 2.082023 -3.1815178 5.2661324 0.39636457 -3.791594 -1.464142 5.313837 0.85027635 -2.1291308 -1.9877578 5.104499 0.9131989 -6.200908 3.064848 -1.807385 -0.6466527 9.651739 -0.44557947 -0.22587794 -2.131346 -2.8966575 -3.1701574 2.8070877 -1.1994628 -0.5806524 -1.6432887 2.3125706 -8.837218 2.2334125 2.590262 0.9764361 1.5416614 -0.95421094 -1.2441547 6.1521277 1.7639914 -2.3810213 6.7916913 5.4912844 2.4226189 5.6831856 3.9329932 -2.688568 1.819539 -1.7714514 -1.6091853 2.704234 -7.8387494 -4.9205046 -2.6887577 -7.4830003 2.8590016 5.271537 -5.071589 1.0575889 -2.0392153 1.4385766 5.348427 1.95723 -4.160742 -1.12853 2.0469344 -0.57479644 0.044823155 0.54852337 0.15779413 1.683392 -5.313817 -0.7867911 1.3238178 -1.9447631 -1.6910945 5.5417037 -0.07484962 -3.5763245 2.6222553 1.940446 4.233089 3.9221451 -0.7972045 -3.2974749 0.22162208 4.0444465 -0.49021125 0.55683166 -6.805545 -0.7159324 -1.2505915 -6.4235053 2.8514671 -3.695957 -0.49411574 -1.6692617 1.8678163 1.7326545 3.904869 -0.35450777 -1.0907619 2.7461746 5.3938546 7.2611666 -5.7250957 2.4776032 4.6256256 0.24443054 0.1542074 -5.329821 -4.5752053 -1.7056035 5.336174 2.064537 0.006173581 4.5747747 -1.6329045 1.4327378 -1.5589367 2.0159864 1.3697839 3.7863503 -3.7323852 3.0264366 -4.5886416 0.8647149 5.000373 -0.35567307 2.4359207	1-[4-(4-chlorophenyl)thiazol-2-yl]-2-(pentan-3-ylidene)hydrazine is a member of the class of 1,3-thiazoles that is 2-[2-(pentan-3-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a hydrazone, a member of 1,3-thiazoles and a member of monochlorobenzenes.
125307958	-2.8874686 4.526184 -3.200182 -2.039309 -4.0101585 -10.130095 -9.095711 -1.1171286 -0.37525713 1.1568406 11.1792145 -10.252347 0.43530548 17.366098 6.10312 0.39370346 8.637087 1.640966 -14.736858 7.8115835 -2.3495908 -5.138679 -2.7728035 -6.0647826 -3.763253 -2.9355505 -2.1495385 16.70865 -1.446517 -2.1708708 4.953424 -5.07777 4.5951915 5.9255943 5.7695546 5.1739383 1.8904953 3.171796 -0.101190604 -3.6542408 -2.8244176 2.7237124 -0.48747185 -8.310807 3.0620708 -7.0394297 9.051968 -8.635729 3.75354 5.481665 8.301978 -4.3532143 5.907787 4.19378 -0.031110443 3.1163664 -7.1918406 -2.3369627 -6.303774 -3.4080725 -2.0266635 -3.7074776 -4.884799 9.000643 -0.7416988 -1.9785331 3.9364967 2.3407502 1.9306514 2.1773944 2.1569636 1.012159 -1.6853429 0.6134529 -0.69045496 -3.1411793 -11.037387 15.464167 11.191698 9.796521 -3.154255 -5.39581 -1.0205786 3.5703104 2.1918252 -5.398395 -0.96132505 -7.089467 17.044626 -5.8961887 -3.7133803 -5.141321 0.35908195 -0.31153005 -1.7699146 5.8701887 1.1567632 1.775439 -2.4202836 -1.6483355 3.2993095 -12.107553 -10.811228 -5.316468 3.280851 4.0329776 -1.5093664 -8.007197 2.1597152 2.7868435 -4.09597 -3.4551132 -5.522354 -1.488958 11.533766 -4.850466 -1.0573336 2.3760936 5.636982 6.582892 3.9239805 1.003094 -1.9617827 1.2925935 9.751755 -14.315844 11.882464 8.757806 -5.789941 5.047542 3.4977403 2.2635353 -14.015372 4.1203594 13.359923 5.7918262 1.4400212 -0.5353448 6.5553594 9.533291 -4.6442413 -2.4958608 -3.0307224 4.8940845 8.649299 -9.333891 -2.7864597 2.9393528 -7.8816924 0.3311748 4.8516097 -2.6283355 -17.42407 3.2689383 -1.0198209 1.9206338 7.413728 0.7055367 4.5201354 -8.346278 -9.002323 2.5608456 -4.090392 -5.9692388 6.2359586 -5.67376 12.406333 9.218172 -4.5415072 -5.1464953 0.5558126 6.0191126 6.594171 -0.7584873 -0.82652295 -1.788381 3.7342446 6.864769 -6.1055174 1.1318753 3.9806793 -0.2258358 -9.541728 -4.069679 5.640557 -4.364663 -6.571767 4.2110305 0.7625259 4.1521106 5.5487423 0.100510605 3.7125592 -0.5260241 -3.924928 -0.5044218 5.4907227 -4.4128656 0.64344907 1.7030762 5.462861 -5.043462 4.148901 4.1326094 3.5769174 1.8578627 0.45844647 -1.5041173 4.893472 4.5027094 -1.2392194 2.9043121 0.7815641 -2.6467645 3.820297 2.7632942 2.2479553 1.7164975 -2.1550975 -0.5100048 6.910343 -8.046557 -7.1333237 -1.6950006 -6.9679666 -3.0892441 5.0369887 -3.5411422 -0.012855597 -2.5008624 5.751373 7.397578 2.8511164 -2.5300493 2.0403368 1.7198846 -2.305741 0.84295785 -3.5358434 -3.050265 -1.7384288 -8.032821 -5.8832164 -0.7164668 1.1235607 -1.6818886 3.0055811 2.2536244 -5.243548 0.41612458 2.31057 7.9822764 7.6225295 1.2823279 -4.720112 -1.5771823 3.9132123 -7.0572453 1.4818048 -5.140212 -2.8208976 -6.2979126 -4.7995267 2.0545297 -9.788507 0.6144339 -3.048912 2.8841476 3.3299437 5.8427505 2.4488363 -7.463283 0.67649084 11.316586 11.76668 -4.61222 3.9686527 4.568853 -1.5863185 -3.342293 -17.1587 -3.7936401 -11.170737 9.387056 6.7576203 -6.141826 2.6632311 -1.3913193 6.9024215 -0.1509488 2.4414346 0.62412906 12.322042 -5.275136 1.9627918 -9.179875 -1.5163002 -3.024675 2.1090336 7.029018	3-O-acetyl-4'-O-demethylpapaveroxine is a benzylisoquinoline alkaloid that is 8-hydroxy-2-methyl-6,7-methylenedioxy-1,2,3,4-tetrahydroisoquinoline which is substituted at the 1-pro-R position by an (acetyloxy)(2-formyl-3,4-dimethoxyphenyl)methyl group. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid, a cyclic acetal, an acetate ester, a phenol, a member of benzaldehydes, an organic heterotricyclic compound and a tertiary amino compound.
441021	-1.0933281 1.8190162 -1.1293895 -3.0421462 -0.005600225 -3.7140093 0.3838783 2.190156 -1.1548474 1.4232206 1.9325265 -3.7928953 0.35642418 -2.055267 -0.7849922 -2.1504 -0.6614515 -1.3705772 -4.748934 2.404256 -3.0554163 -4.2027264 -2.276868 -4.1205583 -1.0891669 1.5062363 2.118551 1.2966036 -1.6434734 -3.9399502 -0.07990078 -1.3718522 1.1714921 3.3314366 1.7159743 3.0741491 -0.7475215 3.1639895 0.9111124 3.9375176 -1.421826 0.5588173 -0.86032224 -0.80117965 -3.8447082 0.7599222 -0.5780045 1.3699754 -1.6784335 3.1819603 2.298832 0.661922 0.48788983 2.1037085 2.8548312 -0.42535788 1.3576864 0.7462741 0.28425637 -1.7992172 -0.08957958 -1.9256206 3.5350099 2.9483612 -2.9071658 2.2571955 2.4181702 0.93214333 -0.3719071 1.1672506 1.2558995 2.0071661 -3.8839777 0.31116325 -1.7819504 -0.64495516 -2.402818 0.3558342 0.68911684 2.266822 -4.239041 -2.4449317 -1.2458175 2.507341 2.544267 -2.4009187 -0.25632337 1.6243404 2.784597 -0.043486618 -0.9716977 0.7885167 0.0029222965 3.1551929 -0.46214378 0.5090629 1.2844629 -1.2298342 -1.233238 0.38631827 2.1578426 1.1315343 -1.8456734 -1.5298419 -0.9463815 -0.79162204 -1.6181962 0.17016178 -0.43382883 2.3511376 -2.2764492 -1.1430331 -3.2113478 -0.022222325 1.1454157 -1.6334912 1.260407 2.4722373 0.95788413 3.5917404 0.8533425 0.49271846 -2.4601705 -0.717221 0.54046166 -2.5165193 4.178867 3.7001133 -1.3213029 1.3321204 3.836407 1.1049306 -3.276404 3.0793865 3.2616968 -0.585628 -1.214702 0.31621075 7.505302 0.71858335 -0.5554668 -0.5467556 0.443811 3.318554 4.671259 -5.7601323 -1.8298311 3.293749 -2.774278 0.7768712 0.87654096 -0.5337979 -2.6901224 2.1649837 0.15205209 0.43296126 4.5681596 2.5125313 3.509492 -1.328973 -4.2034388 -0.10971965 -1.5086225 -2.6685314 1.3940336 -2.9909446 4.675679 2.6020548 -3.0781126 0.3688318 -0.20510869 2.4914508 1.3921528 0.5581215 -0.2380958 -1.332687 6.60818 4.34805 -4.1461334 -5.155178 2.3412752 -1.4879858 -3.35953 1.1361368 2.9093304 2.4804115 -1.5600512 -0.41491514 1.8905889 1.4045217 3.071938 3.2850657 1.2826849 -1.8668497 -1.0757025 0.98291564 1.5132393 1.3958995 1.0947754 -1.0930421 -3.2832043 -1.155201 0.8621112 2.3366325 -0.72992545 -1.0507917 2.1598315 0.6465043 1.8594884 1.8861729 0.46248496 0.6493359 0.10595254 -1.0026871 1.7232958 1.4073831 -2.7643514 -0.3084926 2.5841448 0.46178392 -0.55636185 3.153748 -2.89876 2.4219525 -4.53762 0.6497248 -2.3261385 2.236877 -2.5208945 2.4119737 -0.6694835 2.224579 -3.49685 -2.424261 1.2639548 1.2124139 1.6558386 -0.43678015 -0.9284946 -0.9198413 1.3634152 1.2521694 0.33382267 -0.4119913 0.50633633 -1.9349763 -0.086603776 -1.3240689 -2.0082972 0.75753874 3.6822245 1.2159432 -0.276682 1.6309456 -1.9746262 0.10735789 3.084473 -2.6856868 0.7773372 -0.082344994 0.008000523 -3.535307 -0.7357781 -0.665088 0.93544775 0.5662577 2.830558 1.8693677 3.3247957 -2.2429538 -1.5907035 0.15552005 2.3960235 2.607863 2.9988837 -0.49157244 -1.1642717 -0.4242151 0.06120369 -0.4799697 -3.4089172 0.08913666 0.7941046 0.5397334 3.6127548 -1.6155907 0.61926347 0.9114014 2.4900012 -0.5580789 5.573616 -1.7849585 2.5869362 -1.2030739 -0.91954786 -4.7000513 0.73892426 0.6997391 2.9223416 1.8338395	N(4)-acetyl-L-2,4-diaminobutyric acid is the N(4)-acetyl derivative of L-2,4-diaminobutyric acid It derives from a L-2,4-diaminobutyric acid. It is a tautomer of a N(4)-acetyl-L-2,4-diaminobutyric acid zwitterion.
6464	-0.9860037 3.878492 -3.6100602 -0.64185643 -5.2993164 0.8683758 -1.5358903 0.7374932 0.9837414 0.5669124 0.22538221 -2.591947 2.591858 5.9387836 -1.3559712 -1.1043727 3.519391 1.4915016 -5.1171913 1.0660506 -2.443655 -2.5065463 -1.2603039 -1.1301686 -3.8395755 -2.80987 -0.8952864 3.405659 -2.0808024 -3.6616116 -0.77084374 -3.3214514 -0.23733233 5.2838616 4.9496374 2.5506918 -1.2158264 1.5514905 -3.3628504 0.65070087 2.7519367 -0.96361744 0.64647436 -3.878637 -3.3032122 -2.3962502 0.43267095 2.8911524 -1.3201457 0.5325589 5.4676075 -1.463416 2.0462139 4.813059 -2.4185982 -0.3123701 0.74996716 -1.3235763 -0.15601602 -0.47343907 0.38926005 -1.0396285 -1.2236295 5.6155677 -2.4589484 0.39007413 2.8847833 4.5586615 0.97779965 -0.79273736 -0.98741966 2.239564 -3.1087909 -2.9792879 0.43614197 -2.3865657 -2.715855 4.7054386 4.7933483 7.295079 1.1508638 -1.213787 1.4443369 6.360988 -0.41527343 -1.0101156 1.4145343 -0.56494915 4.801395 -2.9271824 -2.520254 2.0764215 -0.24506795 0.97859395 -2.445129 3.9262877 1.3082904 0.8828245 -2.435576 0.07326627 -1.2799969 -2.5255058 -3.7090034 -0.42212635 1.8177936 -0.22638838 2.6419704 -2.757891 -2.317509 3.3559515 -1.1495924 -4.1230125 -4.6227865 -0.9831675 0.91051555 0.946613 0.31813905 -2.343555 2.4398847 4.0612526 2.0183647 -1.4735234 -5.670872 -1.5854887 4.573802 -5.0917854 5.637284 0.8714104 2.468169 2.830486 4.2918186 -4.5738573 -5.1391454 0.41310912 6.3596244 -0.13814637 2.0852056 0.96184313 4.3954864 5.424723 -1.7092484 -1.4747193 -2.1780434 2.081529 4.0752516 -1.3666261 -3.2032218 3.802447 -3.1593304 -1.0240936 -1.1407813 0.526696 -11.526705 2.814698 2.434482 -4.3926973 3.0104494 3.2094054 2.2924645 -4.001713 0.5689969 2.3055432 -4.467789 -0.9938248 0.5877517 -1.6529851 3.8363585 2.6568482 -3.4918053 -2.8918457 -1.6001616 2.8926616 0.97887635 -2.9541423 -0.6801676 -3.5700293 3.7862105 2.7904801 -0.28487134 2.1907063 0.33997843 -1.0093066 -0.953088 -0.7500303 4.1528025 -3.0129197 -5.320294 5.7174172 2.688158 0.45357868 5.4917903 5.053755 -0.37689602 -3.1831675 -0.63564396 0.40947622 5.8315325 -0.37937647 0.97620285 1.3490907 -2.2832355 -3.074691 2.4187145 4.7545857 -1.613294 0.8050673 3.3796313 -5.4653435 2.5764935 0.63682765 1.7195871 3.502862 1.7906973 -1.0960785 3.9594607 -1.182319 -0.35170004 0.50374997 0.21688859 0.71764773 1.7701347 -3.8396056 -1.831597 -0.22322997 -7.653405 -1.4178993 0.45440224 -1.8257234 -0.80477893 -1.5585907 1.0003427 2.5987456 2.8129854 -2.8563519 1.9468454 -1.2658545 2.99595 -0.09317277 1.3309021 -3.0808792 0.451479 -2.3076324 -0.60495746 -0.7531547 -0.56738573 -2.5777164 1.4697273 1.0025698 -1.8202546 0.037935674 5.073964 1.7066289 -1.127305 -0.25365216 -0.35507572 0.787398 3.2883482 -2.963529 0.7451786 -1.843167 -0.10624901 -1.5269487 -6.098175 -0.14306271 -3.2779822 -0.024070464 2.5080128 0.39682722 2.2338018 0.14773415 1.6008934 -2.261176 -1.4515535 5.3310347 1.8627263 -1.064683 4.1658545 5.571188 0.10766083 -5.188784 -6.9742246 -2.1624618 -4.2987866 3.8790343 4.300107 -1.9712691 -4.698704 1.3119962 3.9336925 1.1790344 1.7270863 0.5472123 7.503235 -1.2310005 0.14918277 -3.0589056 2.2527616 -1.7194926 -0.25647172 3.2197378	Aprobarbital is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by an isopropyl and a prop-1-en-3-yl group at position 5.
71306367	-2.5534747 4.2757998 -2.1244256 -6.691313 -2.946595 -8.53836 -3.2834535 3.4486287 -0.05686716 1.2374825 7.715448 -10.304651 0.48500457 9.411778 4.89249 -1.7717316 5.5031834 1.5538214 -13.30471 2.8178782 -3.4562845 -9.30852 0.34134036 -7.286515 1.3338902 -0.46027043 0.8980553 9.818782 -3.3591576 -5.36734 -1.5989623 -2.3566036 2.8089323 4.877697 2.2858374 6.2503405 -2.0855198 3.8590107 1.0426081 -0.5308134 -0.44580138 -1.7923281 -0.98812085 -9.740146 0.1927049 -0.5618006 7.0555873 -1.6812153 1.5152776 8.655452 7.1421456 0.086127505 3.5524004 6.9171705 -0.7478266 2.1243665 -5.9577436 -4.617728 -1.9663751 -2.4048593 -4.4204054 -3.4395854 -1.2826468 1.9758401 -3.4836438 0.19694251 4.7978716 4.075806 -2.9338512 7.364611 5.826878 1.1299376 -2.2681522 -0.7462675 -4.544233 -6.478403 -7.7822223 11.359045 10.89069 10.025782 -2.1199133 -5.340731 -0.9777787 1.8938102 2.6166103 -1.5530186 0.919773 -1.9393469 11.836294 -3.6430328 -1.3159188 -4.1422024 -1.582931 -0.029114038 0.71413314 4.065242 2.9941568 1.0553176 -5.2146363 1.3810499 1.6539247 -7.8298845 -10.501446 -4.2457156 4.5113235 -0.44157273 -2.3568041 -0.9727662 2.033201 -0.9627676 -5.1920896 -3.5453455 -3.7203634 -0.60807437 7.6566777 -3.7103179 0.107343525 -1.7673018 4.0415525 9.772348 6.9961033 0.4776309 -7.414762 -2.5185592 7.601014 -7.358439 7.6472306 7.818116 -3.7783937 2.3731127 5.6942196 0.3239401 -10.999295 -0.12755477 13.656325 6.5930037 -1.2126548 -3.110029 10.316242 9.228386 -6.7526236 -2.1390855 -4.6440063 6.7111897 11.373156 -10.746202 -4.3541903 2.0637028 -8.006568 1.7260175 8.917602 -3.0931594 -19.521511 4.442815 -1.9072042 1.1948352 9.606646 3.572461 -0.5046496 -7.5157137 -4.5729065 1.992304 -2.59381 -4.7437816 7.942159 -5.578777 11.961924 5.0684967 -3.3944747 -3.6629217 -0.81322575 3.3517275 6.115878 -3.345161 -0.9435315 -2.5330093 8.108266 3.8009887 -4.198326 1.631485 4.2262006 -3.591198 -10.578134 -3.3676133 2.8283398 -2.178058 -7.1157465 7.5997663 0.63510406 2.4397757 4.0331955 5.4081483 1.4986173 0.06621879 -9.035077 -2.0254006 5.9284134 -2.4485917 -1.269603 -1.1232371 0.37964803 -9.534537 3.538506 5.1675057 -0.6796909 -0.56110096 -0.9061306 -3.941577 5.5463142 1.693191 -0.31086433 9.479874 0.4686927 -0.6029748 4.129051 -0.8039294 -0.90195584 4.749015 2.6040888 -2.5577872 1.1501361 -5.146695 -5.159141 1.523223 -9.55031 -1.0069526 6.568275 -2.8523014 0.8843039 -5.639007 5.3920116 8.812487 2.2917442 -4.2074647 -1.9413522 -0.9821732 -0.72791165 0.21379237 1.3956921 -4.123184 -0.4129633 -7.19718 -6.722901 -1.0045925 3.9682348 -3.8623533 3.1360116 -0.37413052 -2.689302 0.9284774 4.4016724 6.5318975 3.1612134 1.0747976 -2.4416275 -3.401731 4.7148714 -6.321307 1.5598373 -6.031836 1.6515644 -10.348173 -4.4335527 3.7825468 -4.6944776 2.486127 3.150927 1.7001796 2.266394 1.812761 2.3653061 -1.8407191 1.1151106 13.2354355 11.18621 1.7737118 4.434218 2.6866453 2.5774908 -2.8643255 -12.642377 -5.565493 -5.1962023 5.52007 9.737293 -6.8243604 1.8407519 -0.26148668 10.304238 3.0550394 2.657971 1.994688 8.237888 -3.4511995 2.6822863 -8.862831 5.4946523 -1.1552392 4.4932804 6.9512744	(2S)-versicolorone(1-) is an organic anion obtained by selective deprotonation of the 2-hydroxy group of (2S)-versicolorone. It is a conjugate base of a (2S)-versicolorone. It is a conjugate acid of a (2S)-versicolorone(2-).
4744	2.7600317 9.037765 -3.121771 -3.3974233 2.2246683 -4.875744 -12.401088 3.7268972 -7.8673124 3.8882904 5.722101 -7.086689 -1.9283575 10.607336 1.9703271 -1.892427 5.8337092 3.8569527 -4.3040113 4.9202213 -4.210889 3.8426712 -5.4005437 -8.312354 0.59849 -0.41899177 -0.778893 9.582104 -4.5486264 -5.7798147 -1.4065138 -0.5885096 0.36202353 3.4818633 -0.20821084 1.1302195 3.8879392 3.7860937 -4.7465367 -2.0841165 -4.6295733 -1.4928291 7.7195344 -0.41925523 -3.749121 0.050274905 7.707729 -6.536087 1.0535736 -3.3830743 5.1203256 -0.38908106 3.3404112 -1.8547704 -7.7214117 -1.1289039 -3.4215786 -4.510039 -6.361541 -2.268495 2.711049 -0.9258512 -2.6333697 5.2955256 -0.16877095 1.8651754 -4.2962875 -1.7783124 -1.8657703 2.4044437 0.029519856 0.9069352 -0.82953405 -0.72606814 -1.0663867 -2.9319944 -0.09904067 9.756394 8.332971 7.603358 1.9605439 -4.264547 1.3124704 4.4745917 -1.1586919 -3.349141 3.924581 -1.4662191 11.821796 -4.816844 -1.4764423 -5.2943087 -0.79930353 0.16894521 -3.5807762 5.8486686 -6.3221393 0.16686809 -6.560189 4.401931 -2.9273815 -5.746294 -5.600211 -0.38210636 0.32467818 4.216305 1.2597749 -4.56393 -0.59267974 5.4354997 -1.0924314 -3.3068094 -6.203107 -4.2177515 9.547533 -5.058736 0.17196724 3.2330968 0.9354383 7.521626 0.5014074 -1.7254853 -4.9506416 3.7983866 8.145278 -9.985857 7.1878376 7.6132298 4.081862 4.532769 5.442098 -3.353392 -11.131697 5.3911276 6.803787 2.6315293 -0.31259546 -3.0196447 -0.04339671 3.4216354 -4.1952076 2.842078 5.0431 3.0081773 11.108458 -3.5085757 -4.674727 6.816103 -5.748423 2.839442 9.229191 -7.503461 -6.7909074 0.11631396 -4.1125565 -1.7004092 0.06410816 2.265781 4.4733257 -5.376895 -1.2013892 -1.6941332 -12.1808 -3.861709 0.8351824 -4.430614 12.24707 5.361249 -1.5203853 -2.5004125 -1.5693151 -1.8241761 7.506885 -0.7029137 4.1530185 -3.3504927 3.1006541 2.2098565 -10.473552 0.7121631 9.194389 1.8462079 -4.5339108 -2.7096126 4.773705 -0.094291106 -4.974802 6.2120676 -4.1868234 2.2511926 11.189695 -2.9731464 0.90623575 -2.1022205 -5.9478755 -1.3732361 0.07582402 -0.4668355 0.33804554 2.9444602 6.731122 -9.265292 0.124383144 -0.94727236 4.0303326 2.920673 2.7912006 -5.0931864 3.2247105 3.3817084 1.3019829 4.722967 2.7309046 3.5497148 5.7974734 0.07878553 -0.46785608 -1.7291551 -5.3411894 -1.9341607 7.438519 -10.465115 -6.0325503 -9.132644 -9.018258 -1.5565103 3.3420439 -5.2333307 1.6125505 -1.1187062 2.6213837 5.271622 3.9578733 -0.8829444 -0.4754138 0.4612139 -3.3201823 1.8501731 -0.12198498 -1.3226645 0.9447963 -10.433316 -7.8165064 0.14156634 -3.8453898 -1.5328337 4.619647 1.8090422 -6.842591 4.1932845 7.129999 9.766926 7.951334 -2.6849134 -5.646616 0.28788847 4.801828 -4.0772743 -2.0386634 -10.660796 0.08669408 -2.492983 -7.3853087 3.1938825 -5.5204887 -2.1819985 -4.359595 -0.38990888 2.951228 5.78648 -0.07172041 -3.5087159 -0.3810239 9.21448 11.976265 -4.658495 -1.529424 2.937332 -6.233179 -3.8387403 -10.450014 -4.6333513 -7.062674 4.2289677 3.3556125 -1.8820593 4.7683005 -0.9325241 3.0048566 -0.0046946853 1.1479133 1.0564744 10.112006 -3.958575 3.9706686 -5.8311286 1.4015929 2.1688974 1.0296458 2.89914	Perazine is a phenothiazine derivative in which 10H-phenothiazinecarries a 3-(4-methylpiperazin-1-yl)propyl substituent at the N-10 position. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a N-alkylpiperazine, a N-methylpiperazine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine.
1549100	0.97350013 1.078948 3.0576339 -4.83483 -1.6418884 -6.516475 -0.24448897 2.831908 -2.122061 2.2148616 5.0526094 -5.356142 -0.5619926 -3.0470219 -3.0344062 -2.9514868 -5.33107 0.8566259 -1.718164 0.21763375 -7.2588077 -4.8516145 -4.844538 -5.630047 -0.50342023 3.8519719 2.2799332 1.2704297 -0.8228267 -3.7057905 -1.2163272 -6.009137 -0.41449413 2.7825599 3.3796158 1.6797142 -0.8530613 2.864189 0.9980201 6.326457 -2.685759 -6.078514 -0.38704014 0.16356069 -3.4066103 2.5615163 0.12256262 1.4409318 -3.2776456 3.2310014 6.590953 -0.050916627 2.5829647 2.6567068 2.91858 -1.4129415 2.8277984 -1.2698991 -1.9614352 0.85588825 0.13150154 -2.0828192 1.3805128 2.3602183 -1.8640751 2.8018458 1.6962196 -1.1609145 1.7705299 -0.75539637 0.8957292 2.3047204 -2.7944636 -0.9624231 -4.1006837 0.0683603 -2.7194157 -0.42724416 -1.1218615 3.714247 -3.513344 -3.6282911 -0.49060053 1.6196688 2.0662763 -3.2336724 2.0344644 4.7681274 -0.5588683 3.5499582 -0.22105086 2.0335152 -1.0340229 0.06055087 -3.9843807 1.7879606 0.26894683 -0.53293896 -2.2270691 -0.040520713 1.9615486 1.4949476 -3.0769002 -2.7774014 -2.2839308 -1.021979 -0.104716256 -1.4946177 -0.31130034 2.261995 -1.889874 -2.3244193 -2.4936132 1.4186487 3.823922 -1.0763116 1.87279 -0.10741851 4.5246553 2.1065178 4.966502 -0.59522647 -4.197774 -1.5916648 -0.36691254 -3.743054 4.587093 6.6010666 0.030553862 -1.2088126 5.2849474 -0.37243983 -3.4528928 1.330796 1.7452884 0.6483405 1.5944502 -1.2364378 7.0034866 -2.4012487 -1.035218 -0.64426756 2.9019103 6.0544877 5.2941356 -3.8541732 1.5043159 3.3170903 -0.7593654 1.2593607 -0.29785445 2.3456917 -5.216371 -1.6896908 1.7927084 0.18738839 4.5446577 2.0068717 2.2929873 1.2607588 -4.544595 2.4852304 -0.232485 -4.868116 1.3045642 -6.0275307 3.6572664 1.4327352 -4.622929 3.7902634 0.13052861 3.7661579 -0.2510587 -1.7376885 1.2392582 -2.157069 5.7118545 2.5631175 -2.2506018 -8.230033 5.273588 1.3531241 -3.0522494 0.9545295 1.5208931 -0.79369366 -3.1177285 0.9436451 2.9447267 4.3021646 4.2872787 7.8028927 -0.998926 -1.8845464 -5.761302 1.7036729 -0.32058987 2.1205134 1.6822938 -0.039552607 -5.2033215 0.5791688 1.191957 2.78118 -0.071682535 -1.4350779 2.6758897 0.63885045 2.0713582 3.131213 -1.4483353 -1.0132356 -1.0017381 -0.9197633 1.3811405 0.075065255 -4.1051908 -1.2144516 2.4190428 0.26875046 0.67721725 3.237528 -1.99035 1.0527515 -6.9304004 -0.9906589 -1.6326745 -0.78209925 -4.399826 4.400598 -1.5188785 3.6423082 -3.5381293 -1.7882546 4.125975 -1.5741029 3.9833786 -0.900425 0.5259706 1.9212068 3.2600973 0.3047447 -1.606582 -1.8690393 1.8885167 -2.7008107 -2.0921664 2.5372548 -4.575023 2.6972916 4.0357203 1.9554836 0.025411252 3.8539398 -1.3194633 0.21895929 3.2654488 -6.3306956 2.6625562 -0.53748447 1.4721364 -2.1787379 2.0030692 -0.8664685 1.7701855 2.3824437 2.5514565 0.34238312 6.5687103 -1.1060624 -2.1744637 0.7727288 2.863189 3.8152628 5.130904 -0.36953208 2.114361 -0.103795186 -2.8210597 -2.755534 -2.247881 -0.89407814 -4.1298523 -1.4956303 4.886116 0.061014652 -0.8331481 0.62315947 2.8913276 0.18310928 8.005712 2.3656726 2.4173574 -3.4517965 -0.7640232 -4.2518334 -0.7451875 -0.14893733 4.8335843 1.7469618	(2S,6S)-2,6-diaminopimelic acid dizwitterion is a zwitterion that is derived from LL-2,6-diaminopimelic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups. It has a role as an Escherichia coli metabolite. It is a tautomer of a LL-2,6-diaminopimelic acid.
24798707	5.55436 21.669357 5.1250863 -6.40766 5.938927 -24.729458 -2.96944 14.3973465 4.9579225 14.63439 15.842572 -13.677804 -0.6839267 9.879603 6.704817 -8.08592 9.153635 -0.3562609 -34.092815 15.539088 -18.758099 -17.779188 -19.669052 -16.574287 -17.14235 7.182682 4.726008 19.325806 -7.31146 -14.526232 -0.31465295 -0.41499728 3.170177 15.854522 21.603132 8.47902 3.9956837 19.243576 0.30836475 3.065662 -12.08724 0.31013027 -5.0747046 -7.5482254 -19.479137 1.2909524 7.998484 0.600232 -2.77506 10.477042 20.316784 0.026728936 12.820035 11.254204 17.924711 -5.4522963 1.9577951 0.09838103 -8.080963 -14.173415 4.5215898 -12.412322 11.146562 17.355005 -5.7333665 -0.95561194 6.236814 1.8765374 5.5506005 2.0221822 1.7020992 8.084369 -20.999416 8.832423 -0.7953981 3.1076224 -18.53464 11.297372 6.064526 6.242618 -8.292848 -9.2574 -0.50408584 9.723149 2.2493918 -2.4752557 11.593071 6.2794957 17.234173 -11.475189 -4.6933384 -2.2955446 8.921714 3.4581609 -6.7742453 -0.98160946 13.962843 -2.4069018 5.274217 2.9372554 10.580414 8.783758 -12.93812 -2.2884295 -1.2755642 -2.290416 1.3091612 0.6779274 8.379658 22.002567 -18.279861 -4.6621966 -13.263748 -3.8981826 13.487273 -2.9187102 -4.635716 3.075906 13.128585 14.775732 18.33041 -1.0596354 -24.132584 0.0041797906 12.411991 -23.424614 29.602058 16.367592 -5.9596043 21.959572 13.62008 0.1941405 -18.447718 19.473072 27.99658 0.14930779 7.8878455 -0.20081137 28.666378 17.724796 -1.9144526 -4.9977674 5.5070343 17.19427 28.187656 -24.1427 -7.824943 27.279198 -24.975592 4.1204896 16.365765 -0.29804766 -24.832722 4.343058 -7.521953 6.5451326 19.871523 21.412674 25.854935 -12.777683 -15.973254 1.8230354 -22.202005 -9.877569 9.299509 -10.871493 30.880337 12.691203 -15.912647 -1.6162059 6.5952616 12.141647 13.130907 -6.3306136 1.3926033 -5.8556495 25.621965 9.831378 -2.4168172 -3.486564 1.1175208 -2.9557252 -7.6114106 -1.7585034 15.773045 1.7620224 -1.7460786 -5.0412693 2.843717 -1.903403 16.169031 12.602059 4.217887 -4.802754 -4.14598 9.763789 4.2943344 -3.3375273 -2.0801036 -1.6230748 -7.573109 -10.1889 13.13421 16.178825 3.7036424 2.875805 2.3031242 -4.8145814 12.325916 12.626978 4.789683 5.57143 0.94705206 2.0677772 2.018674 11.368616 -5.546379 7.7048182 13.6534815 -2.222588 -4.1301546 -7.117265 -8.72665 9.330646 -17.684826 -9.680341 -7.1552505 2.2405174 1.6463349 -2.0454009 0.84239155 12.315744 -6.637859 -5.29844 -0.95045537 1.4317056 18.519827 -4.417039 -5.1464963 -6.5599937 5.483451 -0.17773765 -1.8251197 -5.636663 12.247938 -1.4577719 0.34039682 -8.852548 -4.4978533 0.5567394 16.008842 8.331659 5.2883234 1.2749411 -1.313513 6.8134975 6.1394663 -21.181377 -6.8597736 -3.5076263 -3.1103218 -10.625081 -5.464758 -2.7849593 6.3545575 -3.702933 11.167565 3.0379686 10.012776 -7.1519303 -0.9686219 6.5230393 12.581092 -2.1632574 22.478838 8.404948 -3.319205 -13.085972 0.57953334 1.3868597 0.4749831 -4.772361 -8.339599 0.75302666 13.428157 -9.718928 -0.29477277 -7.064885 10.532633 -3.697218 13.999966 -4.757894 15.411004 -5.9828415 3.3863904 -17.001923 -2.2268453 8.788743 7.17361 7.488929	6-hydroxyhex-3-enoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-hydroxyhex-3-enoic acid. It is a hydroxy fatty acyl-CoA, a homoallylic alcohol and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a 6-hydroxyhex-3-enoic acid.
58743267	1.5657619 2.7634006 1.2680154 -5.876147 0.69987684 -3.8578753 -2.0378704 4.467582 -5.062888 2.4280088 5.2638307 -8.793604 0.5061766 -2.3110561 -1.8243736 -3.1264515 -3.6986191 3.0599945 -7.2104197 -0.55747294 -6.567732 -3.5860736 -0.59402996 -10.65965 -2.0180745 6.7842298 0.31121042 6.1052155 -4.037829 -5.0772295 1.5719519 -4.818947 -1.4642999 5.338638 6.2137957 4.648116 -4.6418014 10.088715 -2.1795082 5.4165473 -2.2633355 -8.748044 -1.0822961 -2.045481 -7.7731633 0.22027223 -1.4611038 2.7282615 -0.37873435 6.287514 6.582849 2.3084521 4.5152125 4.5529733 3.5809975 -5.5187306 2.976501 -1.3916177 0.11384958 -2.5181527 -1.6899623 -9.283989 2.1302485 11.090213 4.415108 0.7361108 -0.3325514 -1.0250956 1.1896045 -1.5972519 -1.0124156 -0.9103159 -3.9572053 4.06314 -2.2629218 0.8526436 -0.8296536 4.811844 0.87235343 2.0334742 -5.5972204 -1.2710675 1.0324397 6.3111954 2.1499174 -2.0762358 4.283019 2.122862 9.869091 -3.5511415 1.776625 4.1493 3.886942 -1.5997508 0.7532212 1.0505017 0.4509033 0.53321916 3.1733544 5.9188523 4.4153285 3.9188926 -3.7845004 -0.9241637 -5.7145014 3.24387 0.94419163 2.6044047 1.7431647 6.8018613 -3.7654827 3.2939162 -6.655212 -1.066248 1.701534 -1.3292532 -1.2361716 3.2361507 5.6527023 7.589347 8.656255 4.0437098 -6.6831446 0.03224813 1.9535519 -10.478017 5.622495 9.020965 0.77939737 3.4036784 9.885411 -5.1902194 -3.8963788 2.9653268 4.4329314 -2.4936688 3.3198493 2.1133947 11.086573 -1.8567039 -5.8642254 0.9942057 0.69266236 4.5086393 8.624503 -11.602838 -3.6193533 8.162617 -5.6655602 1.5428928 1.8793726 0.009360671 -6.850816 3.016322 -3.3670573 2.3185964 4.3407893 8.270535 10.261921 -0.42050868 -6.427318 1.7859249 -4.294932 -6.193371 5.3866377 0.91363925 4.954038 6.498317 -3.5014849 6.775365 2.473449 8.262833 -1.5073575 -0.09713064 -2.2265506 -0.7988188 10.817341 4.6875944 -10.13014 -12.241288 1.0040464 1.6330746 -3.7568414 1.6362017 5.857172 3.317385 -1.8722587 0.9510004 5.1271405 8.24561 1.8577904 10.983838 -3.266973 -1.464369 -0.24597213 1.3812962 -0.11767995 5.6092186 4.763955 1.7717263 -4.6124916 0.5260044 3.035219 2.4898262 1.814994 -6.1354985 0.32644463 -0.23883633 -0.08930008 0.52146333 -2.3467374 -1.425034 3.7399447 -6.2337813 -0.43214124 0.20196828 -5.8817096 -0.38834584 6.557048 -2.9132683 -2.3958244 3.9163303 -2.7477453 3.1698248 -14.609403 1.5977802 -4.5598884 -0.4248733 -6.209048 7.530345 -0.12500207 2.564279 -4.511623 -3.192719 2.5567222 -1.0172856 7.980497 0.90705574 -2.8282583 1.3799177 -0.83792925 -2.5370588 3.0225096 -1.7886993 3.1369731 2.8325076 0.8497811 -2.1535552 -4.6407647 5.759244 4.8824177 -0.77660316 0.11691095 3.3947003 1.28652 -2.210422 4.2203126 -6.496969 -4.833294 -2.3655794 1.4598866 -3.3302379 -1.0168406 -3.1191802 4.6712646 1.0056342 1.4406013 -5.4886084 7.6182647 -2.1056166 -3.7772772 -3.8608158 -0.54529774 1.351552 2.1126096 7.0564547 -2.6068168 -2.6177287 5.3678775 -4.165767 -4.2833643 -0.6983618 -3.1475568 -1.0034928 8.462918 2.9753706 -0.48453218 0.6456985 5.6061063 4.635857 6.8396482 2.4297533 5.3577266 -2.3590076 2.0464365 -7.556206 3.4804091 -0.18568255 3.1147687 4.195114	1-deoxysphinganine(1+) is a cationic sphingoid obtained by protonation of the amino group of 1-deoxysphinganine; major species at pH 7.3. It is a cationic sphingoid and a Deoxysphingoid base. It is a conjugate acid of a 1-deoxysphinganine.
119412	-0.106382966 2.0707386 -0.7312471 -1.4784704 -2.0500333 -3.0890641 -0.48106724 2.0435 -1.6741483 1.9799632 1.7723428 -2.1755953 1.0272092 -0.32207114 -0.42792425 -2.295383 2.5884812 0.43556353 -3.6254807 1.4434165 -1.0855064 -2.7611482 -1.2659303 -2.833042 -1.629366 0.8136191 2.0333126 3.4567282 -1.7706804 -2.9867697 -1.835069 -1.7762818 0.751713 3.0460193 2.1970327 3.0191047 0.44517064 2.6815202 0.7790871 3.5992799 -0.9104306 0.14969867 0.6680187 -0.7594541 -3.5205 1.1762732 0.18028148 0.30583125 -1.6483572 1.1400148 2.3709624 0.6128864 1.4894013 2.3137767 1.1657773 0.44337094 -0.81757665 -0.7047771 0.35860637 -0.6325938 0.43301755 -1.5542448 0.44328868 2.3538194 -2.2876997 1.2374187 1.6070857 0.9474692 2.5239613 -1.2137606 2.0763512 2.7551715 -2.1788955 0.27103966 -0.9431049 -1.3404571 -2.6404898 0.8522377 0.78536147 2.085535 -1.8755935 -2.802028 -0.34184504 1.8829122 1.0579544 -1.2469 -1.7031465 1.0799648 1.5349733 -0.9998393 -0.34861255 1.9038427 1.1433895 2.2571335 -0.6595843 0.1412737 0.8740945 -1.2741662 -1.2023575 -0.87520665 0.8105562 -0.8739699 -2.2454038 -2.2167182 -1.9539133 0.40660542 -1.6779468 -1.1763563 0.9112302 1.5870297 -1.5441592 -0.3539033 -3.2701008 -0.5870147 -0.74292034 -0.1101916 0.5054531 2.1097844 0.17402677 2.659136 1.4779164 0.12341961 -0.43385312 -1.1328801 0.7158439 -3.0181904 3.3350866 2.5917559 -0.95121264 0.95243824 2.5921142 -0.31435895 -2.313846 1.1249804 1.9898223 -0.19076636 0.20989585 -0.07070457 5.617519 1.5897765 -0.24720171 0.15403396 -0.098368034 3.1530716 2.9111068 -4.921202 -1.7653028 2.1065378 -1.5146395 0.36911646 0.3158555 -0.41994742 -3.6429167 -0.015329674 0.73308945 0.14763895 2.680763 2.0204883 4.1167793 -1.1979685 -5.321481 2.1420562 0.029262051 -1.8340944 0.9356793 -1.838976 2.7761998 2.5229118 -2.7021375 0.5780005 0.2603743 2.171327 0.86956644 0.721648 -0.5801744 -0.14664899 3.8805952 2.1345987 -1.5812968 -2.4003575 2.1772974 -1.3876327 -3.3565395 1.1266297 2.0801754 0.81842756 -2.8336885 0.2777908 0.049964137 1.3914727 3.0387173 3.183988 1.7047813 -1.2122166 -0.92371607 0.9283673 2.9247358 1.3741889 0.9550587 -0.22291183 -2.9514313 -0.23622337 1.066233 2.2823715 -0.4299419 -0.6845599 1.2955076 0.8506074 2.1360807 1.4317793 0.14675036 1.2841753 1.1957421 -2.5112321 2.8900614 -1.8140405 -1.9470615 -2.296168 2.6886919 -0.08733052 -0.5177472 3.4507039 -2.9873803 2.3959098 -3.2823725 1.321412 -0.7356143 2.3633852 -2.173762 1.1934782 0.57702243 0.5131902 -1.987794 -1.7609811 0.64041674 0.54583764 1.9717501 -1.3264855 -1.7683456 -1.3809737 -0.51779824 0.3170811 -0.57602686 -0.3774543 0.28605583 -1.7421266 -0.6029111 0.65817946 -1.7740119 0.9737569 2.9416287 0.37335524 -1.0764173 0.4872747 -0.081916206 -0.86657983 3.1889827 -1.0993776 -0.42770123 -1.4182817 0.7014132 -3.4438937 -0.4571427 -1.2121997 -0.76896375 1.0543644 2.0950673 -0.65856624 1.6523271 -1.9475234 -1.7407703 0.5569195 2.5177076 2.1255927 0.37603915 1.9360919 -0.82835215 -0.25022873 -0.6314614 -0.94768775 -3.6831136 1.8416636 0.30307013 -0.6916478 1.3702657 -0.179855 0.19513679 -0.31942683 2.4138048 0.9891362 3.3486042 -0.56876385 1.7465577 -0.21887954 -0.42480075 -1.5870141 0.78520894 -0.076339036 2.7815611 1.7588675	4,5-dioxopentanoic acid is a dioxo monocarboxylic acid consisting of a valeric acid core with the two oxo groups at the 4- and 5-positions. It derives from a valeric acid. It is a conjugate acid of a 4,5-dioxopentanoate.
168274	1.1701478 2.9438777 1.2494586 -6.9163322 3.9982061 -6.1215973 -2.2909348 7.2231636 -5.445454 4.6234694 6.7567725 -9.081834 0.41065663 -4.083663 -0.046614856 -6.779111 -2.445147 3.8930664 -9.831965 0.9624102 -8.402736 -5.207922 -1.0150048 -14.171181 -1.2769477 8.207729 2.2842944 7.3136864 -8.234988 -5.9985256 -0.92374086 -4.9564652 -0.96652997 8.240985 4.9624295 6.924578 -5.2086234 15.732719 -2.8619144 7.5033464 -3.5538135 -9.080751 1.2339736 0.055181965 -11.418571 0.21908118 -1.0174404 2.050508 -2.0627573 8.278193 6.1057906 5.148343 6.797324 6.4621215 3.45943 -5.281576 0.90739644 -0.3377695 0.48041475 -4.2858696 -0.38294125 -8.680404 2.002604 9.953443 3.8898978 0.2516597 -0.5345006 -1.1285424 2.8706808 -0.9345264 0.60076857 -2.697279 -3.928378 5.651794 -2.2316544 -1.9109942 -1.6519235 6.2034016 2.6290307 3.1488268 -5.696442 -3.9780412 -1.2901536 7.573164 2.507332 -0.8009019 0.49546933 3.7096267 11.830153 -4.788597 2.6258805 6.7161784 3.3624957 1.2594854 1.3210819 -1.0696115 3.8375258 -1.9367185 3.7986841 8.752938 2.0992923 5.9511056 -6.2234645 1.3165523 -7.4612794 5.050404 0.36026126 0.48025393 3.886178 9.647685 -9.178794 5.8159657 -6.5668745 -2.26964 1.8644016 -1.0292963 -0.26648587 4.411037 2.695742 12.688659 11.8280325 3.5595155 -8.36272 -2.8337445 4.3933 -12.755493 8.07014 7.6917124 2.022669 7.3044715 12.392618 -7.493383 -2.9981477 5.706863 5.869869 -3.4142368 6.0081553 1.5917317 13.492142 0.09569344 -7.585852 0.9797251 1.461407 5.0736685 12.285898 -13.497909 -6.697109 11.328276 -7.547093 1.4088184 5.1252894 -2.443286 -2.8339615 1.9752886 -6.051412 3.0850313 7.1562786 8.834126 14.311404 -0.7967589 -9.409149 1.3164479 -7.991426 -5.772307 8.162357 -0.17194656 5.9866533 8.483604 -6.536743 5.7922125 4.6399198 8.10143 -0.49309584 0.9364421 -2.4762485 -0.07775849 14.527191 7.2029195 -13.30878 -13.480312 2.223603 3.6033072 -5.194061 2.6772587 7.8311925 6.5282755 -1.4186269 0.8278141 4.9440613 8.636069 4.1039996 13.397269 -1.7980189 0.78729975 -1.7506447 0.36360717 2.5981212 7.4901423 4.376039 0.45776767 -7.949576 -4.782686 5.515356 5.9307117 0.74174404 -6.4409065 0.84855705 1.6698796 0.4143656 3.1820698 -5.1122236 -0.27177888 4.7156515 -8.235367 2.2924314 -0.72811115 -8.023345 -2.8085823 5.592913 -3.5812423 -4.1115556 6.5392833 -6.935654 4.9421024 -15.873309 0.26942226 -4.256755 2.8215446 -5.297782 7.2955437 -1.7605169 3.304375 -6.7638836 -4.0819273 0.7016058 1.4079033 11.130883 1.0242879 -4.5006495 1.317189 0.02138539 -3.006437 2.513033 -1.9388608 2.0230262 3.2276993 5.8118997 -4.317209 -5.054681 6.4271975 6.8233857 0.24813345 0.05208057 1.8693632 -1.6057194 -3.5171137 6.4802933 -7.4263144 -6.3691177 -5.5447693 2.437635 -7.1897097 -0.22975898 -2.940742 5.292479 -2.0055087 1.7715663 -4.365141 8.212557 -2.0638456 -5.111511 -4.071794 2.4146316 4.9212613 2.9899669 8.322108 -4.7037787 -4.8606634 7.7715855 -5.2656913 -6.7575874 -1.4738064 -2.8900435 -1.3215473 11.804507 1.5939207 3.2968094 0.4728131 8.917438 5.1857224 11.710874 0.009107698 6.821046 0.47127512 2.5301352 -8.181414 5.531299 0.3258898 6.94117 5.840029	N-stearoyltaurine is a fatty acid-taurine conjugate derived from stearic acid. It has a role as a mouse metabolite. It derives from an octadecanoic acid. It is a conjugate acid of a N-stearoyltaurine(1-).
91859334	-0.8483181 6.846451 2.0919454 1.9752151 1.569077 -16.629274 -0.32453904 -0.994416 9.039551 3.5994031 -1.544957 -5.5505514 -7.874033 5.4888644 2.767627 -1.0305941 3.4971344 -6.1133037 -20.678972 9.164282 -4.511908 -12.245976 -8.545562 -4.0586023 -7.757548 4.0012403 -0.052586462 4.0303082 0.8050325 -4.6243744 1.4649185 -0.33030596 3.6985881 8.0483465 14.358103 -1.0364552 -6.2215 7.7308693 1.0310221 0.20028034 -10.142679 2.9786088 -0.79901457 2.0401068 -3.1526964 0.037907228 -1.2932185 4.6371126 -1.5993825 15.908113 4.2704797 -2.5124712 6.9892735 0.060237534 11.001385 1.409893 -3.6276085 6.941121 -3.2948778 -2.6334581 2.6532326 -5.6261497 1.0697131 5.287304 -4.659931 -1.0126146 2.8399098 5.1740513 -2.3590958 -5.925329 1.5886058 5.683278 -7.902596 2.7345877 1.1942927 -5.224009 -11.585917 9.725491 -1.1021065 2.3845184 -6.9650245 -6.311061 -4.0821853 2.6161137 3.639916 -1.7522627 7.380384 2.0455334 6.544127 -3.708633 -0.90144044 -1.2203242 -0.84517217 2.4282947 -1.8328542 -3.7927825 6.6226034 1.7198102 -0.22832046 -2.0761886 8.607147 0.1357554 -10.571367 0.6234895 9.067184 2.6282184 1.3340296 2.2344284 1.481174 3.2530725 -5.1981673 4.5030336 3.3408155 -2.120302 13.200998 -8.0358095 -2.4199848 3.0895638 8.297852 6.31093 7.247976 1.1641622 -11.837545 -2.466035 3.6320448 -14.89185 13.102073 5.603483 -10.500214 6.018972 1.2167718 2.7349918 -7.988567 11.947695 18.446676 2.6371021 5.4811454 -1.687803 10.348155 9.625769 -5.203555 0.31122482 3.5901997 2.9523213 17.74476 -3.4480898 -7.621745 13.982929 -10.104783 2.50281 8.6749735 2.9328375 -5.8672237 2.5161633 -1.6334529 6.621695 15.351948 7.3234687 14.154887 -4.011075 -12.78693 0.14457116 -6.688327 -0.330282 4.715505 -2.493436 22.954912 5.606002 -6.014709 -0.5469159 6.0576444 7.909185 6.734159 -3.4168222 -1.7104757 1.4434603 9.698034 8.029135 -1.7546855 -1.4903398 -9.414199 1.7390466 -8.123163 -2.1803846 2.706494 -2.542408 4.243334 -8.956993 3.8148599 -1.9354527 5.497991 4.115613 1.665383 5.3888946 -0.30394307 7.391561 0.31767365 1.0487518 1.6856148 1.0096003 -0.24283642 -2.5524504 4.9823275 9.04751 5.416446 -1.2497162 -2.8313918 0.29758272 -0.59020036 5.836364 1.7569559 -0.7458738 -6.199005 -2.5082939 -4.1470046 7.560969 -0.8713391 0.79911995 3.8404877 -6.0540023 -2.0205197 -3.2579718 0.4351616 8.484983 -3.7858028 -9.043188 -9.82511 -1.0123898 3.7732816 3.2356646 0.066626996 2.2714593 2.7752404 2.9339929 -2.701076 1.3599365 9.94909 -0.18561031 -9.348574 -4.4608865 -3.8772922 -3.3591578 -1.3853618 0.3082934 6.040997 1.6190209 0.8064737 -6.127131 -0.92940015 -1.6618555 2.23619 2.4321327 -5.4817824 6.494058 6.181422 8.376968 -0.14917076 -13.349159 -4.929558 3.027945 -6.533292 -4.0641885 1.6218599 -1.0109915 2.8476968 -4.5198426 7.3904843 4.4369226 6.677964 -0.17357355 0.044714317 1.6432567 0.5402791 -1.380341 11.659847 11.745853 0.29503828 -5.865233 5.381106 5.5988483 2.6706727 -4.790732 1.8080689 -0.38464308 6.98116 -8.175451 -4.733054 -2.7667322 8.632484 2.8083856 3.1060236 -6.4967813 13.8889 -0.5940285 3.7686582 -11.151624 -0.8016039 -2.1782086 4.8010736 3.3641455	Beta-D-GlcN-(1->6)-D-GlcN is an amino disaccharide consisting of 2-amino-2-deoxy-beta-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an aminoglycoside, an amino disaccharide and a primary amino compound. It derives from a 2-amino-2-deoxy-D-glucopyranose and an octadeca-9,11-dienoate.
94715	-1.0630072 3.2164953 0.87974167 -0.1341962 -0.7894864 -10.048768 1.2394316 -0.44484442 5.295976 1.5142794 -1.446608 -2.6148548 -4.1749196 2.3668141 1.2962677 -0.3002383 2.1903086 -3.2082934 -9.37638 4.6043177 -2.5771697 -6.3774896 -3.943293 -2.7971702 -3.1914387 1.4727216 0.9239041 1.8697122 0.45332855 -1.797003 0.17386882 0.17170008 2.2876384 4.5587206 6.8939075 1.0690104 -1.8846736 3.2780309 1.7576253 1.2808886 -5.3282385 1.9488137 -0.71090066 0.39366835 -1.5369334 0.50806975 -0.2642209 2.3037438 -1.4591082 8.323641 2.7290766 -0.67050856 3.578304 0.51566315 6.117889 1.2465334 -2.0550084 3.8397684 -0.9912154 -0.6597859 2.2795396 -3.2981312 0.6412397 2.3103848 -3.675279 0.56433535 1.8819015 2.8629358 -0.91155547 -3.0272458 1.3472134 2.4859579 -4.0489388 0.93425626 0.12116751 -3.8202074 -6.7982373 4.4750834 0.15566914 1.6083281 -3.2298293 -4.460711 -2.2055318 1.8646723 2.2045143 -1.3759412 2.7923648 1.4437977 2.1939754 -0.98845357 -0.40451467 -1.072633 -1.1091981 2.2309558 -0.5063255 -1.7826729 3.446761 1.3758057 -0.4448329 -2.2011936 3.3552284 -1.1691215 -5.8253384 -0.19795978 4.669628 1.5787115 -1.3061575 1.0936182 0.31081125 0.7954206 -3.1193826 2.0021596 2.0540216 -1.2257777 5.2319884 -4.747968 -1.0263424 3.106561 4.374453 3.609641 3.5189376 0.7057054 -4.492674 -2.8169415 2.0552702 -6.731817 6.503674 3.7953207 -6.213199 3.1157491 -0.24662022 2.2092624 -4.6083856 5.6850877 9.669783 1.786347 2.4070652 -0.970469 7.302448 5.311443 -2.7732182 -0.2692155 2.115479 1.6495303 8.924765 -3.2925205 -4.00237 5.6221023 -4.7090993 1.0004041 4.02615 0.71269894 -3.5795288 0.9945107 0.5066853 2.4936295 8.305754 2.5774071 7.2201867 -2.5710151 -7.9764977 0.95357734 -2.7704709 -0.38315716 1.5534354 -1.8085061 12.802587 3.3006253 -4.524812 -0.9749923 3.2599564 4.565302 3.6559372 -0.25353932 -1.0597076 0.9905969 5.315937 5.1524587 -1.6934311 0.4714962 -3.888494 0.10899727 -5.8475924 -0.2468894 0.6355615 -1.5137832 1.2103333 -3.776814 0.9930877 -0.7065755 4.1335583 2.2095332 1.9233067 2.6103518 -0.1038513 3.0756536 2.0287678 1.1800215 0.66158277 -0.15805717 -0.18512458 -0.10876045 2.232351 5.5771613 1.3792077 0.12564373 0.16618694 0.7670349 0.9960101 3.5155096 1.2699567 -0.024971362 -3.061569 -0.85811746 -0.5649245 3.1641762 -1.5253497 -0.3892123 2.308565 -2.7495522 -1.1451588 -1.4511673 -1.2686567 4.277018 -1.587541 -4.5479875 -3.4917417 1.3427047 1.6420612 0.8839548 0.79912055 1.737294 0.6791977 1.6644859 -1.4206456 0.6730898 4.1328526 -0.14555 -4.8958955 -2.362704 -2.5619369 -1.3764554 -2.2537148 0.81614625 2.944107 0.13760936 0.9989861 -2.2176673 -1.5656035 -1.8215852 2.3933163 1.4122529 -3.7407694 3.1842623 3.2079093 4.126965 0.85681915 -6.07256 -2.1487818 2.074373 -3.372425 -2.1727104 0.89178157 0.8443026 -0.38475707 -1.1392558 3.6851835 1.2612062 3.718799 -0.13430427 -0.025341138 0.7661066 0.8074668 1.2460564 5.8312445 6.0064783 -0.6689105 -2.6097806 1.780366 2.5031836 -0.16610207 -1.3122464 1.80528 -0.6253168 3.6007948 -3.7606266 -2.480148 -1.7859377 4.921202 2.0255232 2.3812652 -3.6640143 7.087418 -0.9518285 0.2566803 -6.538044 -0.29469177 -2.6154625 4.025503 1.5929258	D-glucopyranuronic acid is a D-glucuronic acid in cyclic pyranose form. It has a role as an algal metabolite. It is a conjugate acid of a D-glucopyranuronate. It is an enantiomer of a L-glucopyranuronic acid.
121596200	-1.6717881 5.2545724 -0.7977743 -3.25105 2.7918057 -4.3464026 -9.55696 2.9616015 -5.2790856 3.226726 10.51873 -7.9865694 2.11878 7.3630977 5.319274 -1.3042215 0.9638412 1.9769433 -11.976651 5.338647 -7.3424883 -3.8861072 -2.7658846 -9.571168 -2.2153716 4.275534 -2.5767708 9.38857 -2.4422038 -4.138447 -1.1190453 -4.319731 5.412726 5.55786 0.94254375 4.6422787 1.5909959 4.5613546 2.0770614 -0.83323085 -3.8034728 -2.8053656 0.37248337 -4.9805818 0.352662 -3.044194 9.143583 -6.262457 -1.1492579 4.546756 6.2967362 -0.76462835 6.6794295 4.6026287 1.9662857 0.30015296 -4.7285914 -2.7330117 -6.1680684 -0.3950125 -3.005641 0.49203265 -0.6872355 4.908532 1.6396337 0.71470237 -1.1632305 -1.0343235 -0.09197289 3.6043422 1.2789131 2.5548491 -0.9090644 1.0786792 -3.0520523 -0.9919137 -2.1115358 7.609827 8.155784 8.351336 0.84014803 -3.8935173 1.7185247 0.2242418 -2.1025248 -2.4004664 -0.10889211 -0.5659275 11.396716 -0.017278735 -0.62131965 -6.304022 1.5262128 -0.12721841 2.043225 3.0094223 -0.5956132 -0.30425 -4.0204544 2.0020447 0.6742437 -3.1000211 -7.9310994 -3.227607 1.8846343 1.7233021 1.5965859 -4.506465 2.6207392 5.0412297 -3.4163368 -4.9946065 -6.0037866 -1.1929941 7.4339275 -3.2468805 3.8601513 0.9163548 1.2930552 6.178197 5.6194224 -2.9806888 -7.195045 -1.6567973 8.010888 -9.253925 7.232565 5.524304 -0.0888187 2.8283143 7.3960805 -2.6897209 -8.90348 4.484673 8.322484 5.0600657 -0.3248477 -4.059568 4.899645 3.1784105 -4.3406324 0.43117353 0.5107844 4.1861005 7.326008 -9.711208 -2.9449317 3.9467356 -7.656519 2.527604 7.6191974 -1.9332968 -11.260497 0.22274213 -1.3750215 1.8608532 7.9967327 0.7660544 0.8020095 -5.6071463 -1.9259344 -0.3883205 -6.018121 -4.5622087 8.173377 -4.386689 9.478278 6.5604396 -5.2469373 -0.98053646 -0.28725976 -0.8983207 5.5746193 -2.4050794 4.3278913 -4.7062016 4.041286 -1.3744156 -8.07069 -3.7486348 7.0394397 0.93750864 -4.124896 -3.1139205 5.7912154 -0.2956766 -7.3441257 4.382374 -0.8511364 1.5677478 8.230621 1.6579736 -2.3845925 -0.26227662 -5.1761994 -1.4317575 2.2648385 -2.406529 0.24282993 -2.5374541 2.5057476 -9.328752 5.242311 3.152054 -0.74312055 -0.96208715 -2.9634998 0.8370925 5.552467 3.2653155 -6.2256784 8.847449 5.2912073 -0.87467605 6.524268 0.9898529 -5.160488 2.8096178 -0.27134657 -1.9024156 6.1821856 -10.960034 -7.129164 -1.9830391 -9.527671 -0.016127951 7.0282044 -5.861267 1.9873563 -2.060964 1.0669289 8.893867 2.6734104 -2.9456356 -0.6789259 0.1814607 1.975163 1.3821167 1.2963324 3.8752568 2.2182798 -6.1082935 -1.5455556 1.5522772 -1.3434364 -2.1348765 5.3556056 1.2797488 -6.274491 3.7433455 2.2715755 4.7956076 8.426305 0.62170446 -5.6455383 -3.3819458 3.6221201 -6.1258163 0.71116394 -7.293756 0.9363022 -1.3446035 -6.5406723 3.3971748 -5.912032 -0.26275802 -3.6581264 -0.8080709 3.6986806 4.6499605 2.0106022 -4.0260487 1.0581193 8.370094 13.235543 -6.7733746 4.225752 4.9218593 0.36463392 -1.4622396 -6.8358793 -10.728978 -7.4199934 5.640735 7.592408 -1.526746 4.390375 -0.84468293 4.3698525 -0.57809204 2.2119343 3.4321783 6.1621556 -6.9053698 4.8049746 -2.048866 1.8903775 2.282927 1.4809179 2.2013762	Acridine half-mustard(2+) is an ammonium ion that is acridine half-mustard in which both of the secondary amino groups have been protonated. It is a conjugate acid of an acridine half-mustard.
71464682	-1.4514208 6.482439 -1.520442 -12.459727 -0.5212397 -14.739159 -0.5468323 7.639878 -5.556191 2.401519 3.6207078 -12.874838 -0.32737145 -7.591675 -4.7477984 -9.526093 0.29483274 -2.6186578 -12.093075 5.9089756 -9.472113 -9.220183 -4.574117 -10.594832 -3.8827207 4.542563 7.379381 5.298379 -6.9230304 -12.725675 -1.7439928 -6.070361 2.3005834 12.352422 4.161968 6.779012 -3.7908366 8.531211 2.6082914 16.023727 -5.8142705 1.1803448 -2.523979 -1.9044085 -17.952354 0.6075907 -2.4454858 6.000332 -5.7515683 9.759723 6.959423 4.4271913 1.2429835 8.543259 7.6959453 -0.19798142 5.7629437 0.64423174 -0.35967276 -4.650664 1.0149509 -7.0000186 10.366328 5.934864 -10.617217 7.3273826 8.734403 4.779435 1.2989037 2.3558462 4.287339 9.380112 -12.101529 0.5053192 -6.604023 -2.0981932 -6.6883483 -1.6217334 1.9859085 10.713424 -12.364044 -10.043405 -6.6369514 9.467642 9.350041 -5.629405 -0.9472379 9.259933 6.332377 1.1620356 -2.7916396 3.1468112 -1.7579653 8.487563 -1.9096093 1.2692486 1.9428079 -3.977689 -6.4183283 2.4695888 4.6546926 3.0371425 -7.724294 -7.952338 -2.0415144 -4.3748083 -4.2797303 -0.049046762 -1.2445563 8.984372 -8.290852 -4.3667374 -9.730508 2.576567 1.8471406 -3.2573142 5.6358185 7.6993794 3.1536336 9.523563 4.653642 -1.0879701 -7.840753 -2.2558668 3.9248655 -9.279176 14.436397 15.292853 -2.0840104 3.115276 15.474183 0.94925237 -8.821165 10.194769 9.496369 -3.603318 -4.2647576 -0.13231356 21.828878 -0.55381554 -1.822367 -4.99401 3.1045473 10.378047 14.374053 -15.980918 -4.5172043 8.83361 -10.18402 1.0017642 4.020838 -0.82088774 -8.200895 3.0486186 -0.85571545 0.9030837 13.490034 7.7338 12.958096 -4.816756 -17.540499 0.55106205 -4.0961366 -9.840996 3.4028537 -11.806349 17.89954 6.4262905 -8.602127 1.37741 -3.456052 7.873035 4.8394146 2.388775 -0.067965254 -5.2050095 19.081799 14.343209 -13.978802 -18.550299 9.540564 -5.2640576 -9.557496 5.669816 9.756272 6.0443745 -6.1253753 1.2397698 7.478418 9.54471 14.396797 12.1357 4.0496483 -6.905719 -6.7419662 3.1212125 7.4160833 6.5594463 3.6406262 -3.2386203 -11.660836 -5.5328813 2.6912496 8.947147 -2.3294976 -5.247724 8.462561 6.2825923 8.147831 8.020874 2.6466022 2.9069893 1.3879977 -4.84849 7.532279 2.8191419 -12.300481 -2.4272609 9.17259 1.3519294 0.18772136 7.257673 -9.626005 7.302192 -16.282671 2.58415 -5.133291 4.6263328 -11.974243 8.137107 0.3179302 2.6305146 -13.950996 -5.8988914 3.6463428 6.2955976 11.143099 -1.576367 -2.479875 -0.079976805 5.9717703 2.8221667 -2.9375908 -1.1339005 2.9872062 -8.914958 0.00036400557 -0.6145638 -6.7171125 3.3325248 13.840508 3.339603 -4.977819 7.117443 -4.0123763 3.2070732 13.839405 -6.117197 2.8069994 -4.140744 3.0654485 -12.344278 -0.8559634 -0.39228663 3.680431 2.4813676 6.069927 5.4214315 10.105175 -7.646389 -6.3798275 2.504174 8.277295 8.271257 8.954837 -0.012356784 -3.7205777 -0.45239973 -4.7522135 -2.9815695 -9.313758 1.19223 2.2438645 0.3667512 9.239306 -1.5480719 1.4050082 1.3044283 5.985939 -4.4572144 17.177935 -4.095361 7.530808 -4.6761646 -2.6581652 -11.409622 4.4820504 0.65591735 9.53904 7.403202	Glu-Asp-Gln-Gln is a tetrapeptide composed of L-glutamic acid, L-aspartic acid and two L-glutamine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-aspartic acid and a L-glutamine.
24866565	-7.38513 19.170279 -12.355101 -11.66059 -16.411152 -26.788961 -11.028722 0.6913007 -11.930721 7.832352 14.512065 -29.601414 3.268275 10.089711 -6.511489 -7.475505 5.59471 0.15661824 -38.67213 16.145561 -27.231688 -22.256338 -11.475424 -24.149197 -20.38609 5.8402863 11.973542 31.205605 -13.245369 -20.038017 5.242369 -15.192437 0.91219115 29.324034 26.644188 16.0369 -6.6437416 1.8051277 -10.258348 15.008538 -1.699692 4.6844053 -8.098313 -9.769832 -22.457018 -13.817881 9.559622 5.3847613 -2.1181545 21.145975 25.621658 3.0113933 8.359513 13.369216 6.957784 2.1848083 9.844935 3.8327389 -7.071502 -11.944852 0.34340763 -14.232862 12.356697 25.217371 -14.434727 5.6475334 27.202253 21.352486 2.0038486 -0.8344803 -1.3598502 23.621796 -29.266747 -9.160181 -2.828131 -10.240216 -27.344997 23.399801 17.460592 31.625069 -16.369871 -13.989174 -2.3129985 29.212599 12.9632225 -16.587814 7.362105 1.8832332 42.012676 -13.402529 -8.086203 -11.746888 -2.2539253 16.090921 -12.878053 24.536915 3.7564812 5.446713 -13.139718 2.2487051 7.6151137 -12.278155 -24.86527 -10.022926 20.695219 -6.0225797 -12.44133 -4.4584765 -8.040581 27.198456 -20.016542 -24.964247 -30.264082 -3.620082 22.404394 -8.941529 4.0676246 13.941636 14.656477 24.115808 8.456584 -3.6770222 -20.670446 -3.960722 23.529922 -34.91657 46.85647 28.489683 -4.197231 21.854475 33.325733 -4.6091466 -32.822655 23.567635 34.707306 -4.279918 2.9676425 3.9000583 34.659256 15.093578 -7.770866 -14.574624 -3.4820106 23.768625 33.53828 -30.406952 -8.946122 21.594423 -19.693169 -7.425228 2.5226321 -6.781481 -44.7871 15.405866 3.700724 -12.254459 25.485542 12.333881 21.155846 -26.07119 -22.76508 6.5740294 -26.415922 -19.035456 9.046425 -16.863869 43.491936 24.203506 -18.670725 -13.912995 -12.188165 27.762157 15.747558 0.124552175 -8.488796 -17.3284 26.183912 37.580402 -23.89887 -16.408836 9.679989 -1.74565 -21.131376 -0.36097217 20.164814 -5.955463 -8.288804 15.051057 16.014982 12.043841 22.794806 21.17928 14.074083 -14.79076 -2.7958498 5.95052 18.829697 4.487933 4.1689553 1.9421942 -1.5797199 -15.885758 12.302356 24.91143 1.4884925 4.304474 12.699317 -7.1263027 12.606538 7.6679153 17.57095 0.41928956 6.591226 0.98419976 12.491339 17.566364 -7.897905 -0.42160782 -0.9501772 0.3531394 11.787627 -17.895308 -15.075226 0.8479253 -35.95463 -5.9293823 -2.3116813 -0.41878232 -17.678602 10.339616 2.3717506 16.871244 -5.837614 -9.308285 12.170337 -0.8625105 10.367762 -3.1001892 -1.4678574 -10.954285 -0.40291405 -5.29505 -2.9586637 -4.365286 5.320824 -9.024378 -1.1960483 -4.3692884 -14.136008 2.1076245 30.592377 15.840711 -2.2522328 15.578284 -14.672547 7.6209726 20.184063 -13.813908 2.0579073 -1.426188 -4.6813045 -15.516261 -23.411268 3.7939816 -9.25976 5.721327 8.950431 10.932739 22.22788 0.9703287 2.4287694 -15.488134 -6.202849 13.635642 26.864721 -10.419329 3.792356 5.742148 -4.8705993 -12.852975 -35.94337 -1.5269897 -13.405494 22.749327 27.727219 -9.736659 -10.409836 6.73582 24.942009 0.12027557 18.999842 -10.150856 33.235016 -20.503603 -7.243867 -34.082935 1.7897192 -1.7066156 1.7900062 14.351957	Papuamide B is a cyclodepsipeptide that is isolated from Papua New Guinea collections of the marine sponges Theonella mirabilis and Theonella swinhoei. It exhbits anti-HIV-1 activity and cytotoxicity against some human cancer cell lines. It has a role as an anti-HIV-1 agent, a marine metabolite and an antineoplastic agent. It is a cyclodepsipeptide, an olefinic compound, a secondary alcohol and a tertiary alcohol.
52925073	6.3683944 12.209097 3.9095793 -11.454153 6.518667 -11.151535 -6.3157034 11.533269 -8.630854 6.76518 12.537408 -14.55951 2.6382155 -4.3679056 -3.4182422 -6.568369 -1.5298232 11.781819 -19.849016 0.51943713 -10.59858 -6.184355 -0.75125724 -23.525406 -6.7122674 13.293073 -0.9679157 17.422453 -11.4968195 -10.572391 1.9256632 -7.899877 -2.8090394 10.71307 15.303749 10.076672 -8.970886 26.41749 -3.9534433 10.221109 -5.0000277 -15.904604 -3.4292746 -6.9970727 -20.466446 -0.32574856 -3.8881397 6.3120694 -1.1626737 11.061288 14.795639 6.5611467 10.992424 10.168571 9.850016 -15.335297 3.057845 -3.5031912 -1.1229136 -8.454184 -4.0175257 -19.73548 4.4755077 25.099026 10.732307 1.6466829 -0.3203146 -3.8189054 8.984387 -2.935285 0.21668097 -1.6137036 -11.2132225 12.474415 -4.217765 2.7367952 -5.0371065 13.738231 3.5631673 4.2654586 -12.549034 -3.1425617 0.6963104 12.913126 2.851599 -0.5333388 8.899916 7.353946 25.15343 -12.608077 4.091524 11.137299 11.3098545 -3.201998 -1.8672072 -2.184679 5.926575 -2.9515576 13.165966 14.510043 12.34926 10.779501 -9.658598 -1.8039223 -17.305794 8.349992 5.690998 0.8734968 7.398455 19.793522 -10.40404 8.617387 -16.862751 -2.558616 4.179022 -0.08988121 -5.8515544 5.6761694 12.645939 16.348665 23.32081 6.722479 -15.954517 -0.86425793 8.943898 -30.392683 17.209702 22.122644 2.7793908 15.0841055 22.077034 -13.448802 -8.644417 10.997761 16.131266 -4.6628394 9.308465 6.3369756 26.08823 2.019062 -11.910835 1.8592108 0.33868214 9.1934595 22.864239 -28.97089 -9.384672 24.836481 -18.14288 3.3201313 8.304735 1.5812825 -13.847503 4.6968107 -10.906771 9.0394535 13.058415 22.864109 29.383163 -2.760962 -19.254372 3.697351 -14.4011965 -13.6552105 15.338437 0.87980735 14.077765 17.358492 -10.235128 13.795262 10.522313 17.598543 -1.9347578 0.27658725 -5.028236 -2.82259 28.71274 8.800447 -21.21294 -23.238205 1.4823823 2.9879308 -9.02237 0.70919675 15.038231 9.797461 -2.2126782 0.3474615 10.376719 14.889511 5.613176 25.996984 -3.886023 -2.4120557 -1.9293321 3.8267512 2.5712144 12.268426 7.8474283 3.138228 -15.223163 -2.8695126 8.217395 7.752628 5.9316278 -12.14323 0.62964875 -0.4536634 0.11611201 3.307163 -9.077652 -2.3279507 9.051977 -16.873909 -1.022909 -0.57774895 -11.721315 -2.447423 19.048796 -5.921585 -7.648918 9.887133 -9.695153 9.697488 -34.77454 2.2555175 -11.678343 -0.2842418 -11.157929 12.689311 1.7035677 6.4211087 -10.534434 -9.47886 1.9499851 1.7623559 24.33719 -0.09064257 -9.333026 0.67257166 -0.91112375 -4.7019033 7.1505623 -5.7215323 8.324105 5.6208396 4.167079 -5.5849414 -5.762758 14.953328 10.820382 -2.0017903 -1.2146279 2.1247687 3.6846013 -4.3296766 10.320642 -18.02277 -12.925434 -7.063981 4.244709 -10.400003 -0.35917678 -9.359219 14.736452 -1.9628961 2.5051222 -11.535132 13.870973 -6.9130807 -10.31571 -5.186289 4.812208 0.8981262 4.4837046 24.289167 -8.1059065 -12.704516 13.845693 -6.498267 -6.573423 -4.6645436 -8.552229 -5.2592278 17.4002 6.2258 4.394738 -4.7159357 11.286616 8.4985895 15.195574 3.7674391 11.972642 -1.8976752 9.456387 -13.477484 7.2278085 0.51473737 6.86361 11.034594	1-(1Z-octadecenyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-octadecenyl and hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
71296189	-3.5844345 22.554014 5.505012 -9.46073 0.13405518 -51.841362 -13.650785 3.8788052 13.6552515 10.292182 22.294569 -26.916716 -7.109347 33.51237 23.40172 -3.9567707 19.899092 -9.327421 -64.79835 31.57832 -14.949202 -32.881214 -11.048378 -26.67227 -16.966642 2.9078214 4.65674 33.83575 -4.3802624 -14.830269 4.478852 -5.3373327 13.379882 21.31137 30.909538 7.653489 -3.3301373 23.043053 6.4021163 -1.5258828 -22.791803 12.90597 -5.307611 -14.570716 1.8603545 -7.643176 13.608942 -1.2014873 0.7587074 42.191143 27.6336 -4.448312 17.405909 10.351251 21.18954 4.3479314 -18.510576 8.362674 -10.435014 -4.1723866 -2.5407815 -15.79236 -7.966393 17.24962 -9.932209 -2.1825495 8.682478 6.965794 1.8479819 -7.836821 10.243824 6.450257 -18.50815 12.545656 -6.3193555 -17.064877 -46.34498 42.82225 16.998268 22.813868 -12.086882 -22.616106 -8.064559 5.376994 10.213996 -7.885224 3.426987 -1.9895744 34.131897 -16.55 -4.6686716 -16.728758 1.7087419 5.9101753 2.5926945 -7.6608477 19.796692 0.5603904 -11.1471195 -5.172845 16.945137 -16.864336 -35.612305 -7.73169 20.081245 12.039717 -1.592157 -14.391386 9.325821 7.0195165 -17.118351 3.6933868 -5.754368 -7.2657237 40.002975 -20.617493 -4.824193 11.730296 22.113148 24.62281 26.568209 0.7232718 -25.068035 -13.144781 26.65514 -50.926743 35.878067 28.045454 -29.77694 15.543415 3.9351301 5.0135713 -36.58574 22.828028 54.18016 21.80078 5.425532 -16.098732 31.72194 36.93549 -17.257353 -1.1177788 0.30898067 13.484378 55.854706 -33.323746 -16.508839 25.281174 -28.211393 7.2537003 31.584309 -0.5801548 -42.20925 10.098959 -6.7460027 20.39596 38.456387 17.261604 34.366432 -25.06205 -39.00414 4.0097833 -13.042666 -8.231073 28.312752 -10.672456 65.23285 25.865786 -21.902365 -8.505629 13.928748 25.128443 25.400478 -5.7136908 1.1897434 1.0889114 30.857529 20.400074 -16.903826 2.786179 -4.7877765 -2.6505196 -37.97496 -7.7678866 12.387575 -8.943561 -9.772286 -8.360706 0.4526572 1.2080771 21.845387 7.5969205 10.1077795 10.220975 -9.130231 11.682773 17.404453 -2.602353 3.2356865 0.25087464 3.352003 -16.048956 14.759822 25.661766 7.606137 -4.3100348 -6.645836 -2.9024863 11.598207 17.664934 -1.5424572 7.5425944 -8.305465 -10.124633 4.198345 14.735022 -5.8788667 3.7492335 9.921599 -15.856521 3.8869848 -13.659223 -19.493565 13.576004 -20.052713 -14.315974 -2.2712748 2.7582924 9.315893 -2.9429493 12.41237 26.079988 7.775297 -5.2609982 -12.970304 0.72104 14.5291395 0.047684178 -25.193243 -14.892973 -4.619289 -13.713364 -8.229343 -1.6146617 17.291458 0.25165683 4.619611 -11.517124 -11.161773 1.2398882 7.238246 18.825054 -3.2080767 9.062557 0.8996903 11.416685 6.867648 -34.570065 -7.409879 -7.3581085 -13.102398 -22.732285 -7.199413 3.6725197 -12.73881 -4.0974245 8.965422 8.136006 12.839085 5.901481 6.2527266 -7.138812 3.7808676 24.355223 40.127823 17.930935 5.45513 0.6779678 15.574945 7.682285 -18.809988 -17.538595 -10.034578 14.196244 24.944353 -20.957758 4.140567 -12.731431 30.334774 8.114373 8.629922 -6.0077868 41.82561 -6.3803988 13.049149 -30.990414 1.6033549 -13.006541 18.501884 17.63146	Cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside) is an anthocyanin cation found in the leaves and stems of Arabidopsis thaliana. It has a role as a metabolite. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-).
6099	0.7761245 7.274841 -5.42928 -2.983087 2.7241397 -3.1754744 -7.81456 2.3501768 -7.1072226 5.5125556 7.5613527 -8.108204 0.133735 11.633795 7.398279 -4.2511373 1.6975498 -0.09065594 -10.080113 3.7232788 -4.2575173 -3.3451495 1.2877042 -3.7962048 -0.8543288 0.45101225 -4.0177417 3.3366876 0.32072783 -8.078123 1.1545091 2.0425203 0.6230808 5.8706055 3.0193224 3.023372 -1.6977401 5.0002265 1.1234837 -2.4246602 -1.351061 1.5778216 0.36180583 -4.069771 0.24178743 1.4944434 9.690494 -7.171433 -0.072955996 1.6474072 6.945133 -2.6707506 6.1190386 3.3825612 -0.067823455 1.2844946 -2.0979486 -4.8322897 -5.761238 -0.37663418 0.12676933 -1.6160508 -0.31190908 2.8720627 -3.98474 1.7890658 0.55830103 0.4623393 -4.2212224 1.643958 0.27317488 -1.053613 -3.7433734 0.26931694 -2.4264324 -1.9315939 -3.649451 4.6152873 10.477413 3.4736028 2.5676837 -3.5999212 -0.17725831 1.23671 1.5664462 0.72175175 1.6803455 0.2981493 5.8846607 -2.228073 -2.7631805 -6.8018503 -1.766437 -1.205447 0.7076289 2.3496144 1.127338 -0.54782754 -1.2502569 1.3341925 -2.6411517 -9.161499 -3.2499743 -0.85220706 2.3545072 2.0178103 0.045438692 -4.0296655 1.9341958 1.4585518 -8.279721 -0.586606 -7.2986493 -4.808444 5.415225 -1.1710228 1.684157 2.2353556 -1.6485596 6.8826995 5.940377 -4.043005 -3.2119737 -0.7848381 8.860309 -8.57325 8.522425 6.6499195 -0.9321538 3.4846752 3.98675 -2.058027 -9.096298 1.1933964 5.8534384 3.4370103 0.092963904 -6.3136067 0.8280995 2.9074037 -4.970169 -0.3727471 -0.95932055 2.1616848 7.7794447 -2.3709395 0.12673497 1.9307674 -7.4961553 0.5082662 7.476401 -6.913523 -11.382191 2.5668645 -4.0213494 -4.3303065 0.7334285 -0.1860792 0.975593 -8.055373 2.5825758 -0.08441812 -7.6601667 0.0354912 6.9392166 -2.415769 8.249812 6.6513257 0.38925648 -0.6563933 2.6867852 -0.03330415 6.698172 1.6572812 5.5866795 -3.1551893 6.224528 0.6249643 -6.046179 2.6945539 5.383381 0.12884545 -5.1845636 -4.797334 3.8732662 -1.0476267 -9.471969 6.4621115 -2.098824 -1.1820831 10.062916 -1.0988706 -0.89036775 -0.811744 -3.2294154 -5.54665 1.3767922 -1.0723529 -1.4908335 0.73944545 5.0028257 -8.952119 0.6709555 0.25285283 0.6092415 1.5167694 -0.18132475 -2.635881 6.0991855 2.7698445 -3.3008993 10.411873 5.8355336 5.53908 7.0317116 3.8198566 0.11569323 5.872236 -3.8342729 -3.1895444 2.0657072 -12.125867 -5.75562 -5.6894217 -4.9071827 -0.5986104 9.831654 -6.5670257 3.615715 -5.0152946 3.3726335 9.192729 2.599974 -3.986618 -0.35897818 3.083322 -5.348091 1.0372221 3.5292246 -1.1591284 2.2847025 -6.9560204 -2.9718246 0.6615721 -4.2147803 -0.9288477 6.0864067 1.87409 -5.114035 3.3031604 0.9615644 5.534844 6.8008623 1.893867 -3.3445332 0.40755206 4.581136 -1.4662853 1.0014746 -10.768314 1.7907915 -1.6323204 -6.634488 5.6077557 -5.4492173 1.8040309 -2.8708253 1.206054 1.912119 8.803361 1.096005 -0.7702836 2.8633385 8.5476265 9.828025 -7.519905 3.8740263 6.6472034 1.9762067 -2.8258383 -6.903297 -6.092895 -1.2327645 8.733694 2.117379 -0.68668556 6.239505 -2.3880556 2.3395839 0.15148795 1.4910905 1.6923804 5.2298346 -3.9831483 3.2526884 -5.504432 1.1950039 4.640344 0.7149222 -0.6331589	Methylene blue is an organic chloride salt having 3,7-bis(dimethylamino)phenothiazin-5-ium as the counterion. A commonly used dye that also exhibits antioxidant, antimalarial, antidepressant and cardioprotective properties. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an acid-base indicator, a fluorochrome, an antidepressant, a cardioprotective agent, an EC 3.1.1.8 (cholinesterase) inhibitor, a histological dye, an EC 4.6.1.2 (guanylate cyclase) inhibitor, an antioxidant, an antimicrobial agent, a neuroprotective agent, a physical tracer and an antimalarial. It contains a 3,7-bis(dimethylamino)phenothiazin-5-ium.
54746225	-0.24728596 2.1007617 -1.7486309 -7.1338925 -3.0796175 -4.523259 -3.9962592 4.3934345 -2.5527325 4.362597 6.3835044 -8.190912 4.231937 6.2173777 4.4868326 -4.274681 4.6022296 0.10492429 -11.96052 -1.8546892 -2.0531747 -7.6401677 -1.0599297 -10.910958 -1.1862397 -0.7757032 2.4868152 11.721109 -4.9779468 -4.6784096 -1.1130571 -1.9139084 3.0115929 3.4734259 5.1827602 6.534697 -0.5679853 5.6221747 0.53123444 1.4455508 0.9048047 -3.3613122 -0.055931836 -8.178684 -3.9164014 1.8051558 3.2283552 -0.5639143 0.43924984 6.846939 6.696019 -1.283481 5.7836547 8.645709 2.771565 -1.3602022 -4.336963 -4.6582384 -1.9318293 -4.3580503 0.84757197 -6.5214057 -0.14730573 7.7589507 -1.6272542 2.5613108 2.5403726 -0.56049585 2.8923929 2.5720773 4.9973683 0.058392383 -7.6655917 0.20783564 -3.2745905 -1.888693 -6.058414 5.894115 7.1919613 1.439825 -3.3946083 -2.9791157 -1.7439585 3.2229288 2.5460222 -0.920089 -0.215792 -0.9864581 8.128516 -2.2756083 -0.9243618 1.9266213 5.1642933 -0.4443568 0.81548184 1.737007 4.257387 -0.02381397 -0.3815922 0.33357102 3.6068835 -4.283044 -8.713108 -3.421007 -2.3332515 3.1657298 0.31653005 -1.1051106 3.354014 1.8504153 -2.8924162 1.2695773 -7.8601017 -2.5409043 1.3186597 -4.7127905 0.019744314 2.644229 5.075847 11.425316 8.066309 0.8768766 1.3894198 -0.013698697 4.148348 -11.186301 7.3742194 7.469268 -1.8936905 5.4514046 7.4042835 -0.86684996 -11.160826 4.593931 11.172177 2.3818367 -0.66756505 0.7269805 15.55852 8.649564 -7.2430124 -1.0559465 -3.974243 5.6528463 8.31076 -17.684547 -3.4274073 2.8939335 -10.238326 2.67706 0.50963515 -1.5253537 -15.398943 4.4988117 -0.1926994 -0.10051647 7.943373 7.8993707 9.024946 -5.9944916 -10.364334 2.3565133 -1.8303665 -7.752024 6.5622325 -2.9922903 5.7400227 8.308359 -5.669915 1.0984784 2.754262 8.417776 3.1115484 1.2877984 -3.3703485 -1.4385132 10.813563 7.259278 -5.6875668 -4.1962514 3.6566043 -1.8323606 -9.031601 -2.2958393 6.454915 0.11273589 -5.9738507 2.6011872 1.3579447 3.3274255 2.9975257 8.859704 1.9128022 -0.32536334 -2.6009834 0.13813946 4.788699 -0.5602287 1.5247678 1.2590383 -1.4501963 -3.9868662 2.8238397 4.6113353 -3.145133 -2.486982 2.6863143 -3.9199605 3.9890614 1.884275 -5.3817677 5.0690517 2.3075767 -6.122859 5.056464 -1.5006024 -0.31393704 0.43781263 5.8343477 -2.4891858 -0.40412128 3.752529 -8.097103 4.635266 -12.235893 3.1386294 0.7654178 -0.55596894 -0.005611837 -1.4264268 2.7311304 4.9543257 -1.9444573 -5.396787 0.9385755 0.35570705 2.1417465 -2.722204 -2.077749 -3.5157688 0.22251874 -1.0511134 -1.6636777 -1.8971794 0.8336577 0.6266948 3.2681699 0.9580917 -3.1256227 5.1125374 3.366672 2.2932343 1.0955395 1.33804 -1.351908 -4.1023493 5.416071 -6.617403 -0.839033 -5.887941 -0.021338403 -9.35322 -4.659635 1.0615121 -2.9506326 4.782998 2.7838387 1.8872932 3.9516604 0.4320676 -0.75757587 -2.7711535 3.834634 9.551456 3.8488946 2.672697 0.6754104 3.16091 3.7917867 -1.5419215 -10.452257 2.441928 -5.8614697 1.0787632 7.100631 -3.066389 2.3744442 -0.5906768 8.609495 4.412034 7.3852515 2.7993977 6.4831567 -0.6306604 1.1259224 -6.8843684 3.3258026 1.421196 3.8512065 4.318481	Cannabinerolate is a dihydroxybenzoate that is the conjugate base of cannabinerolic acid, obtained by deprotonation of the carboxy group. It derives from an olivetolate. It is a conjugate base of a cannabinerolic acid.
134814693	6.0061874 16.043766 2.3653433 -7.397085 -1.3636018 -13.102499 -8.754945 4.7331843 -3.1865811 7.480472 13.817162 -7.6632967 0.4221661 3.4613216 0.46842182 -2.6311364 2.8775678 3.754476 -16.890907 6.4850216 -8.917269 -9.437986 -2.7765326 -11.042349 -10.437877 5.3594956 1.853761 14.457588 -4.9187317 -7.54095 -1.3774793 -7.4523115 -2.9580114 8.596807 14.373025 8.356139 -3.1585932 13.075286 -3.1612058 4.545207 -5.0164814 -7.8675737 -0.31853312 -1.7355514 -9.672244 2.281871 2.747727 1.3023069 -4.888248 6.424212 13.476638 1.4579742 8.395592 6.230205 6.6979094 -4.639227 2.4663894 1.670281 -4.9836655 -4.114003 2.317999 -10.0862875 0.5676916 11.240549 3.3313308 0.3775345 6.8685923 2.2749774 5.9260545 -6.7815757 2.6926901 -0.36159185 -5.192156 5.04714 -1.7287259 -2.0186744 -6.9592056 11.242134 8.147178 2.0064301 -8.206265 -6.795302 -0.13591102 7.295585 4.5083327 -6.2072678 0.38846093 4.068193 13.586904 -6.310852 2.2856479 2.2742486 5.719722 -1.0721089 -4.9571047 2.706319 4.222668 -3.5845425 2.523247 1.9014459 5.729662 2.2790956 -7.1890736 -4.0128665 -6.175408 3.7465923 -2.1947188 -2.1708457 4.6362815 8.991292 -12.399968 -1.561914 -7.979624 -1.2639886 3.807216 0.10438514 -12.482341 3.5858243 8.510198 8.350127 15.183137 1.922045 -6.6999483 -6.794753 10.737482 -19.288527 13.940737 15.70694 -6.6191344 8.859881 6.6499577 -7.609405 -7.9389215 6.330927 9.990143 -0.25647917 6.50754 -1.2960055 15.788521 4.91764 -0.14321053 -1.727928 0.0027718246 8.554679 15.179378 -13.057116 -3.0466895 16.915098 -7.3586073 -0.5537478 2.9199848 -0.84347606 -10.651642 -1.0467126 -1.4236612 3.8014553 7.5213985 10.929069 14.447476 -2.806754 -15.830292 4.927854 -6.9282475 -5.891149 5.8931756 -2.9780827 12.527799 10.749367 -11.375277 2.4932857 5.3448563 12.480162 1.2463436 -2.7123823 0.775528 0.07024521 19.787073 9.270447 -8.585631 -5.585938 -0.27800578 2.1994996 -12.415078 0.68578917 5.1164536 4.9684105 -4.374187 0.19456293 7.667447 6.823926 4.684783 16.715057 0.8871706 -2.8247342 -4.1708455 4.823822 7.3951406 4.1405287 2.8383043 2.178094 -6.5899234 -1.6292117 6.5033236 6.5768037 6.021331 -3.6711044 1.8316538 -4.3972616 3.116116 3.8417747 -3.4527752 1.0273141 2.5022442 -6.3728976 0.417417 -1.6520317 -1.4506493 -5.6655283 6.018363 -3.7945004 -1.0641897 4.549854 -5.884458 5.6072493 -15.317343 -1.8856994 -2.157311 -1.143795 -4.475587 1.5818516 4.9480247 5.6774616 -0.06042266 -3.50907 4.483203 -0.63968134 9.927746 -0.5106574 -7.231696 -5.162562 0.22244573 -4.247924 -0.5799637 -3.234202 6.7656636 2.2276309 1.7196482 -1.082836 -6.3938665 8.491484 7.7893934 5.261394 1.6383097 0.60294247 0.31423983 -5.3762064 11.794555 -10.027134 -6.2768273 -4.881004 5.611715 -6.0771937 0.10414758 -3.2308147 3.909055 -1.2208089 4.8544216 -1.5289572 11.290747 -2.1683943 -1.7804346 -0.15634316 3.41787 4.741457 10.711477 11.969513 2.2815354 -6.0842547 8.241247 -4.5265985 -9.127928 0.22349031 -5.317248 2.1121244 12.2984295 1.8894225 -1.7940608 -5.4541073 8.7777815 5.8551555 10.380824 1.4023464 12.151836 -6.1320004 7.5084934 -7.930139 2.0797498 -1.4560273 5.0750155 4.8420477	Nitroproston is a nitro compound obtained by the formal condensation of prostaglandin E2 with 1,3-dinitroglycerol. It has a role as an anti-asthmatic drug and a bronchodilator agent. It is a nitro compound, a carboxylic ester and a secondary alcohol. It derives from a prostaglandin E2 and a 1,3-dinitroglycerol.
101408509	4.85742 9.417776 -0.8614236 -4.804677 -8.157111 -11.3907995 -6.347959 -1.6126101 1.3957961 8.112504 8.549528 -10.8426485 -4.6242957 13.365987 0.40425253 2.544949 8.389468 -4.3680077 -17.832975 9.008042 -11.659827 -13.532493 -9.307135 -3.7514606 -11.84897 4.1211195 2.493687 18.238522 -0.022150919 -8.234326 4.305005 -2.1784406 -3.7248878 9.270799 16.881142 2.20401 -3.6055188 5.2892666 -8.297478 1.0840647 -7.9368906 0.92653215 7.5661283 -2.335295 -3.6346872 -2.2461452 4.165887 0.93366885 -2.1995544 10.889511 9.106301 -4.073815 6.5691886 -0.4905665 4.5219803 6.460763 3.7716873 9.148698 -3.1171694 -2.5720644 4.656906 -11.241501 1.1552098 15.483681 -4.918083 -4.063891 7.1296897 7.2358584 0.5796175 -6.249924 -5.1985645 7.121424 -8.776253 -1.5487156 3.1955874 -6.083798 -7.0080996 12.103335 4.722511 7.3299317 -6.2726674 -3.256946 -1.3363355 8.8875 4.7062807 -9.885788 7.354019 -3.1398203 16.65555 -5.66332 2.9847207 -4.984298 -2.9772 1.7007544 -2.2718575 8.968704 -0.1863026 4.5479083 -5.2714586 -2.8891592 4.123049 -7.9604306 -10.049538 -1.8219576 8.23218 2.306855 -10.844497 -1.9931805 -6.2494645 7.4568534 -9.938095 -2.890567 2.6373649 -0.622651 9.595236 -7.190716 -2.959273 3.3138325 8.235215 8.949614 4.8359294 4.842548 -8.137113 -2.32447 7.304762 -13.355583 12.77945 9.9406185 -8.31236 6.9908757 6.0319924 3.2793953 -13.427089 3.8070505 12.510311 1.1214942 5.1273346 3.5617702 13.04863 8.293022 -8.292836 0.16327551 -0.6128981 6.3723235 6.2700744 -8.871612 -6.671648 8.262262 -5.8942885 0.39992023 -2.2023318 -0.8927834 -12.629184 4.2026887 6.200972 -2.058366 9.234553 6.9183707 9.6456785 -6.345513 -10.114827 2.1335216 -7.06944 -6.2515125 -9.483632 -1.8982111 14.988892 2.779211 -6.275225 -1.6656718 -0.99863625 9.92651 2.59107 0.085754216 -5.8479023 -2.7587707 6.171091 13.760274 -5.1914883 -2.7684855 -3.9321473 4.881219 -10.188089 2.3376045 6.683878 -0.41562638 -0.08460386 -0.78683484 5.9477034 5.6967587 7.4098434 10.479297 5.4656825 -7.3475523 4.279741 3.8684492 6.974301 2.5357485 2.670805 3.4452088 5.1180005 3.5585108 7.867919 8.995557 7.3941355 5.6265016 2.2919104 -1.3640205 3.4455903 5.1514387 5.494046 -3.287819 -7.037984 -3.1449668 -1.3445061 6.51887 0.43097016 -2.792534 0.55666757 -1.5493859 2.3683023 -6.5058255 -2.9619155 4.035494 -3.2717626 -7.1431146 -6.427395 3.097746 -3.505089 7.5124083 1.7800211 1.665093 3.4588614 0.02115354 5.1226473 -0.15983036 5.739045 0.870207 -3.7385175 -10.405872 -7.5896535 -0.4902939 -1.3592762 1.6834785 1.5161726 0.98981184 -3.7968392 3.1426294 -3.4879315 -4.796936 6.1432595 2.022488 -3.2402785 6.218976 2.0465374 6.0384755 5.94579 -5.2912755 -0.9891999 6.076873 -5.306287 -0.1429095 -4.925749 0.82110584 -3.1594963 -1.5153626 5.0582657 -2.21378 8.816816 -2.9224117 0.32302392 -3.5172656 -7.692826 3.1656008 13.548489 3.48199 -0.29148155 -3.9246 -0.4496584 -5.6854515 -8.535711 -2.5048175 1.2770753 4.2637606 6.729041 -8.327861 -13.80235 -1.410302 12.897091 5.627487 3.7772837 -3.4622517 18.072088 -6.3914285 -5.4346585 -17.097475 -1.9920256 -3.3925664 3.4681084 6.423298	26-hydroxycastasterone is a brassinosteroid that is castasterone carrying an additional hydroxy substituent at position 26. It has a role as a plant metabolite. It is a brassinosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 6-oxo steroid and a 26-hydroxy steroid. It derives from a castasterone.
41097898	-1.0771651 2.6878498 -0.1838355 -2.6217268 -1.2442839 -3.570537 -3.5348008 1.7576956 -3.4944859 1.8096073 2.746508 -2.4542065 1.1214678 1.5829608 1.6827126 -1.3395426 -0.048759956 0.15328836 -3.7998397 1.9415156 -3.4146693 -0.6717721 -1.3856342 -3.1064458 -0.7572752 -0.34038734 -0.7654536 3.9939437 -1.0804292 -3.1260896 -0.019110143 -2.7213893 0.09723544 1.0553756 0.65225744 2.1586773 2.3346884 1.0635741 -1.1247792 1.3970729 -2.101981 0.35381922 0.25211307 -2.1258907 -1.7274064 -1.9894663 3.8895369 -1.4255345 -1.150667 2.021378 4.735651 -0.329773 2.074753 0.83625716 0.12363091 -0.96105003 -0.36900485 -2.1106205 -2.8012328 0.23989204 -0.26168856 -1.3566359 1.1033769 2.5564234 -0.68497425 2.2858026 0.06243676 -0.65552616 -0.60214573 2.180493 -0.9789611 2.9296155 -3.0050616 0.23459533 -1.5490565 -0.7021563 -1.8999699 1.0743252 1.7885568 4.6020393 0.66905916 0.121897 0.70774084 1.0490317 -1.3908855 -3.142056 1.8554058 -2.065333 4.048351 1.7211831 -1.1168679 -3.4571302 -0.24805547 1.0366883 0.44954664 2.326517 -0.6510133 0.7803041 -3.6129527 -1.0139298 -0.47088847 -1.4753907 -2.076751 -1.7272288 0.6291208 -0.20908444 -0.5841807 -1.7198445 0.2267895 0.32753196 0.21437408 -4.345924 -3.4533248 -0.28598058 2.8832498 -1.4744697 2.7691388 1.4884369 0.16917789 2.2104433 0.4440532 -0.31952506 -1.4382927 0.61091936 3.1007764 -3.6771886 3.0077736 2.984152 1.0516018 -0.121464305 4.5899725 0.18300894 -4.5117545 1.3782216 1.3359475 1.2656455 -2.2487295 -2.3163273 1.3141532 0.76968014 -2.2338722 0.025012452 -0.45483473 1.7898277 4.0064073 -5.0829716 0.4051624 -0.061647005 -3.2025938 1.508501 2.9917812 -3.4386911 -7.4122477 1.7334548 0.9279574 -1.054443 1.8385043 -0.43574634 0.6406063 -3.2042732 -0.652441 0.05961533 -0.78118956 -3.059284 1.4979268 -1.0201544 4.4886036 2.563268 -2.2053702 -2.2326474 -1.1918468 0.39146507 1.9775105 0.78903055 0.90386343 -3.1168327 2.2918787 1.8039503 -4.876428 -4.335692 4.602376 0.025735483 -2.192938 -0.2961002 2.0928614 0.18351555 -4.4962673 2.7907546 -0.23109579 1.5747739 3.354926 0.6775452 -1.0444994 -1.7137849 -2.3775158 -1.9162202 2.6299849 0.49460104 0.2261607 0.3204032 -0.1608375 -4.414586 2.0891502 3.0314538 -0.8695573 -0.2154892 1.4027777 0.17672926 3.7108722 2.194313 -0.16457146 2.5755138 0.5345551 -0.06909747 1.5772374 0.97952765 -2.068988 2.0780141 0.90416807 -1.3898644 2.018731 -3.516736 -3.1342762 -1.2970797 -4.902903 0.91827005 2.3787706 -0.02871798 -0.40290737 0.8370929 1.0662326 4.3605194 0.21613565 -0.99489063 1.5689063 -0.62682587 -1.3234426 -0.33461997 0.78351307 0.07029943 -0.25124103 -0.35722506 -0.34555277 -0.18380556 -0.27651528 -1.9784471 0.2495639 0.63226616 -3.7749557 1.1734624 1.2686663 3.9482443 2.9299922 0.37626243 -2.2905881 -0.4850198 1.6353687 -1.8860945 1.1578041 -1.2317972 -0.32642365 -0.1935841 -2.9996686 -0.479277 -2.3816705 0.16769975 -0.9592527 0.9492061 1.6628948 1.9222281 1.6115832 -2.7281182 0.43192393 4.2363453 5.409779 -4.231857 2.1977746 3.3434143 -1.3133852 -0.5442945 -4.1856675 -3.155949 -3.6540818 3.6519828 3.234504 -1.2958249 1.4387752 0.268889 2.180232 -0.26952007 3.0856702 1.8030276 2.8896658 -4.0979896 -0.64995366 -3.2096434 -0.6660984 0.43757814 1.3487266 2.0471675	(R)-methcathinone(1+) is an ammonium ion derivative that is the conjugate acid of (R)-methcathinone obtained from the protonation of the amino group. It is the major species at pH 7.3. It is a conjugate acid of a (R)-methcathinone. It is an enantiomer of a (S)-methcathinone(1+).
6942100	-0.5449428 1.857815 1.1047529 -3.5944266 0.36252242 -6.238828 -2.4026065 2.209973 -3.1239328 1.8204694 5.034448 -4.5770454 1.0590347 1.920783 0.73982686 -1.5689214 -1.6930913 0.998708 -4.121356 1.5974693 -5.3628407 -3.496974 -2.2633095 -5.19142 1.1694853 1.2064788 0.74565786 2.92445 -1.4614706 -2.4638813 -1.1080443 -3.9174027 1.0170008 1.1901516 0.4675932 1.7772022 1.0388614 1.2476047 0.8530594 2.8955407 -2.402655 -2.0645552 1.2412013 -1.6736343 -1.8720386 -0.28220835 3.4688656 -0.5581783 -1.9908099 3.3608503 5.3217187 0.9421061 1.6244067 2.3855114 0.0041789412 -0.5615412 -0.4973184 -2.6889336 -2.5034006 0.74427944 -1.4675752 -0.556069 -0.027199363 0.557824 -1.3972669 1.7740648 0.4093057 -1.108668 0.01706314 1.1115813 0.6830363 2.0852704 -0.9886503 0.091511875 -2.625104 -1.0156105 -2.723181 1.7718695 1.4308376 3.9276865 -0.29430962 -3.0873291 0.11970571 -0.2336787 0.4617522 -1.725852 1.8146896 1.4061275 1.7243059 0.83926135 -0.11806145 -2.0387855 -1.3281686 0.025224935 -1.6159163 0.92602795 0.22556086 0.2367454 -5.0228376 -0.5795243 0.3995146 -1.0270728 -3.840878 -2.6977437 1.7246993 -0.2691287 0.26428238 -2.6083357 0.66042256 0.63091815 -1.971545 -3.5703046 -2.4048536 -0.14680776 4.3244987 -1.9335473 3.4506104 -0.3738692 2.2936895 2.368464 1.9705873 -0.7435042 -3.9290345 -1.2528328 3.316165 -3.5817711 2.6163754 5.8849106 0.722491 -0.72639036 4.0774345 0.8576157 -4.2989097 0.45193607 2.9360974 1.9812132 -0.43936703 -2.7068226 3.735649 0.18823718 -0.8005099 -0.40539932 1.4650483 4.452652 6.581755 -4.1928344 0.9588479 1.5239794 -2.8347483 1.4922613 3.8069506 -0.94788635 -6.86357 -0.51853544 -0.5007449 0.5340109 3.4186482 0.9043908 0.5115952 -2.3340938 -2.3578331 0.75929594 -0.61101735 -3.7786753 3.0736647 -4.050166 6.2047935 1.4492574 -2.7823153 -0.18720004 -0.39531797 1.638431 2.5807395 -1.376524 1.6632413 -2.4051828 4.543127 0.21367745 -3.3738806 -3.3131294 5.8466625 0.14881755 -4.228209 -0.23690943 2.4199467 -0.5491848 -4.0300155 1.134735 0.15619431 2.1942368 5.243499 2.471169 -0.31026232 -1.9261787 -5.288716 0.49358174 0.93394375 0.85468495 0.33790064 -1.0237556 -2.0714703 -4.2211256 0.86498666 1.743992 0.2108762 -0.3174578 1.3249485 -0.37109974 3.6445782 2.6046045 -0.8902489 2.1010556 0.21510461 0.502805 2.187977 0.95044035 -3.5273323 0.6539553 0.5920132 -1.4741613 1.2172807 -2.483132 -3.4598057 -0.5277797 -5.399012 -0.049342513 2.2652295 -1.4296175 -2.2709823 0.4770322 0.20521834 5.5892076 -0.670258 -1.6911733 0.5586737 -0.48456472 0.2186618 0.03278786 1.0560458 0.6684694 1.9084704 -1.2158018 -1.6195418 -0.75361234 0.9978714 -2.9544587 -0.19508325 1.224612 -3.67168 2.4037693 2.0068882 4.0149236 0.50849974 1.7515786 -2.679865 -0.11307152 2.6982605 -4.5557466 1.3348496 -2.6389503 0.39095363 -2.1833234 -1.1791855 1.1250987 -2.4999743 0.4050625 0.8011849 0.8011862 3.3733692 1.5817195 -0.1274308 0.15991074 0.9343052 5.2604275 6.495755 -2.523506 2.730952 2.6030731 -1.7119428 -0.9238648 -3.3601198 -3.898276 -4.206059 2.6139088 4.0725374 -1.4004962 1.7478416 0.3297142 3.6558433 -0.030471716 4.7143345 1.5922629 3.314209 -2.5794728 -0.035396617 -2.9280758 0.48289192 -0.70057935 2.5512 1.9200816	L-tyrosine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-tyrosine; major species at pH 7.3. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is a tautomer of a L-tyrosine.
70698351	-1.9184684 14.72148 2.2846365 -6.413161 2.452534 -35.709465 -8.360262 3.5393028 9.28546 6.672394 13.08543 -17.754066 -5.6228724 24.558002 17.499882 -1.0016378 13.444833 -6.5141673 -44.525635 20.25884 -11.594993 -24.56733 -8.4441185 -17.521471 -9.3629675 2.48695 2.6035833 21.219965 -2.3591847 -8.9574375 1.8978522 -2.9901464 9.989681 13.988729 20.699293 4.1609445 -1.6112788 13.715079 2.862597 -3.1191802 -17.300592 6.9812207 -1.4711652 -8.631801 0.904459 -2.9454672 11.62712 -0.2599658 -0.15584216 32.4257 18.20594 -2.0199149 12.232438 6.0150785 13.228757 4.0065312 -14.91478 5.9087667 -7.0556808 -1.6572462 -1.3563659 -11.673839 -4.107402 9.7428665 -6.588963 -2.233929 5.1498756 5.8864493 -2.2834768 -5.402872 7.320402 4.2291594 -11.173568 8.376564 -3.3559387 -12.773376 -30.130234 29.807724 12.028075 14.047097 -6.8563337 -15.062094 -4.669589 2.131743 5.588024 -5.186503 6.90624 -2.1401334 23.297026 -11.479111 -1.7523154 -14.176853 -0.50463873 2.5961328 0.7357023 -4.651666 12.517585 1.7393335 -10.412057 -3.137329 11.816144 -11.503769 -25.854294 -5.0458903 19.113699 7.557447 -1.4704376 -6.5057664 6.7751126 1.4495625 -13.650228 2.3860881 -0.7585211 -4.399544 30.136616 -17.012293 -2.6587517 5.4945045 16.342693 18.311525 17.284489 1.3557998 -20.077803 -9.510974 19.223728 -33.85265 21.8815 20.207188 -20.73274 10.096973 1.4495133 4.422865 -24.947823 12.92189 38.43359 15.40912 3.6309536 -12.849006 20.219822 25.349571 -11.288717 -0.6804273 1.5723295 9.893745 39.299473 -20.249641 -10.885933 17.551256 -21.670181 4.2325377 23.939293 -0.90877163 -29.308737 7.4455457 -6.08211 13.634342 26.820105 11.653917 19.631453 -17.972645 -23.342085 2.0188277 -8.664234 -5.4594183 19.22504 -6.2404065 46.57774 15.201252 -12.804835 -8.624321 8.5381365 16.54279 18.766682 -5.6237493 0.748163 0.86458296 20.24087 11.078866 -11.29591 4.7663345 -4.0926642 -1.9892374 -27.241287 -5.7022023 8.31387 -5.9511685 -4.3455234 -7.182015 -0.8433512 0.36942622 16.18071 4.6224036 5.196937 7.5929728 -8.61303 8.258138 10.567138 -2.0064394 0.36119628 -1.0500118 4.0457854 -14.404725 10.244125 16.79938 5.4512625 -3.078086 -5.167395 -3.2205174 8.283157 11.498463 0.23665732 6.729071 -7.2846856 -5.357695 0.8808352 10.931124 -3.2329526 4.104965 4.3776193 -13.61514 1.8412868 -13.346048 -11.3353405 6.930205 -12.718014 -10.989923 -1.4730768 -0.6739297 7.540145 -3.7622166 8.484531 17.24622 8.479649 -1.2563782 -10.13072 -0.11173782 8.481168 1.8873746 -15.248045 -11.595596 -3.4383707 -11.513463 -7.264346 -0.2942137 13.176548 0.6418106 3.2644014 -8.768424 -6.474631 1.1996269 4.317304 14.239684 -2.999792 8.834023 0.84102315 9.361874 4.636531 -25.365608 -6.1876583 -4.8854403 -9.402026 -13.676814 -5.7906737 3.9566133 -10.072254 -4.287103 7.62572 5.7086186 9.426411 6.61842 5.342348 -3.799286 -0.14248921 17.021666 28.673546 12.63958 5.4610724 1.6094637 11.215799 6.8630586 -10.356215 -14.593121 -5.3708763 10.326907 17.32166 -16.455902 0.67365766 -8.537973 21.804293 6.918923 3.7344592 -4.673696 28.618124 -3.2676022 8.7908 -21.34737 2.801228 -10.37496 12.183837 9.570256	Cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside} is a trisaccharide derivative that is cyanidin substituted at position 3 by a 6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactosyl moiety. It is a trisaccharide derivative and a xylosylgalactoside. It derives from a cyanidin cation and a trans-4-coumaric acid. It is a conjugate acid of a cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside}(1-).
45266724	1.8858738 4.863516 2.5505087 -0.078603104 0.056810167 -8.668313 0.5890033 2.442317 4.075317 2.7101707 2.852474 -3.040594 -3.5705903 2.406675 1.6820924 -2.6809266 0.5638146 -1.5560517 -9.058904 4.563296 -5.195118 -6.2579093 -6.028206 -1.9772911 -5.5054317 2.3295488 -0.29597574 2.2197075 -0.50318134 -3.331506 -0.7556758 -1.1277617 1.4404378 4.0145288 7.8727965 0.42965746 -0.51744425 4.19046 0.49589282 -0.39435154 -5.980107 0.85329294 -1.0580659 -0.7533846 -2.540514 1.9888245 2.3619597 0.6726991 -1.5432802 4.6122766 6.0436525 -2.3469162 4.7428155 1.4546038 6.700422 -1.285578 -1.6705508 0.70522004 -3.9342144 -1.2628714 2.703353 -3.0266209 0.28556025 2.9256618 -1.1343418 0.4560213 1.6425728 1.173454 1.0356529 -3.3047838 0.23565799 2.784605 -4.5000935 1.3331568 0.21776664 -1.1992027 -7.2038236 3.8495884 -0.6264879 0.9872527 -2.426531 -4.334754 -1.9790654 -0.11593857 0.36414772 -0.87751675 5.986997 1.86451 3.0147655 -0.373398 -0.7198676 0.107043326 0.7112222 -0.3577152 -2.6561544 -0.143397 6.0401206 0.27258682 1.5896343 -1.7443808 4.404768 1.1679399 -5.313776 -0.61004573 1.2709407 -0.24041149 1.2431031 -0.99222285 2.4976678 2.5730093 -4.0264063 0.71707857 1.0893663 0.21648973 7.4555497 -1.655742 -1.5356957 -1.3949594 5.391494 2.2201176 5.7457695 -0.03499846 -8.522298 -0.44113764 2.316387 -7.809859 6.9689627 4.564972 -2.9142277 3.6687303 1.4875236 1.4762522 -4.90831 5.1139584 8.552223 1.770157 5.820764 -1.3865612 6.066966 4.351238 -0.8087047 0.08701882 0.7736325 2.8525083 8.718092 -2.8793633 -1.3114169 8.159391 -4.5615215 1.3646133 4.8296466 2.2374952 -6.1558294 -1.3215533 0.08751093 3.3300822 6.984394 5.0647697 6.1430545 -1.6316117 -5.6054173 1.7120517 -4.377194 -0.46750563 2.3429327 -3.6653144 9.764693 2.4186108 -6.0834723 0.6678023 3.7497668 5.091923 3.4037979 -2.117914 -1.1586863 -0.3594244 5.69026 3.8886247 3.4099216 -0.47366482 -3.7774768 1.8666818 -3.6398916 -1.4601965 -0.05903028 -2.0168343 1.8479251 -3.144152 1.8158569 -0.011433691 2.3651736 4.8284683 0.6680736 2.1519716 -2.1649582 2.641334 1.2879179 -0.5497852 -1.3776569 0.7532707 -2.996625 -1.5823926 3.6225023 5.726211 2.9386878 1.0236483 -0.5282396 0.460063 1.6067178 4.8796024 0.5771259 -1.0481622 -3.0225463 -0.9671174 -2.5719485 1.8972886 -0.1453079 1.9735785 4.2879424 -1.0446016 -1.5887457 -2.1816683 -0.17361775 3.396646 -1.8457321 -5.364267 -3.5498714 -0.9177497 0.39265627 0.78607243 -0.49571943 2.6070006 1.0870917 1.6307516 -0.011775121 -0.8031043 5.518018 -1.3839974 -2.5773587 -1.4388419 0.018511398 -1.510612 -1.1296519 -1.4706779 4.489648 0.30644366 -0.31628525 -1.2921386 -0.5381598 -0.93384486 1.9298822 0.65213144 -0.5316296 1.9225935 2.7874787 4.3917713 -0.6728584 -7.2558274 -2.008487 0.6056239 -1.7921137 -0.626542 1.2808867 -0.88529676 2.1852777 -1.9936743 2.0451264 0.8045083 3.6810193 -0.19802985 -0.17584288 2.1202888 2.913759 -2.365617 6.867772 4.8214245 1.2973258 -5.2443075 1.6622083 2.2634335 2.9102213 -3.2438722 -2.4156775 -0.28844258 3.81968 -4.8633237 -1.750357 -2.4938936 3.5540817 1.0412934 3.0569835 -1.5536945 5.1862755 -1.6584964 2.2203941 -4.4199305 -2.5220985 0.3637338 3.1068568 2.7744176	5-phospho-beta-D-ribosylaminium(1-) is conjugate base of 5-phospho-beta-D-ribosylamine. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-phospho-beta-D-ribosylamine.
12652166	-1.4767 2.2951186 -2.9881191 -1.6186278 2.1774938 -2.4678907 -5.282 0.17570315 0.3688889 -3.1788764 4.0529957 -3.6159294 -1.2995797 3.6343055 0.8677007 1.8724763 3.0425253 -0.38419443 -9.383451 2.7427895 -3.6156814 -4.0939217 1.4669958 -3.4530978 0.9354911 0.4470297 -1.4035308 4.7933097 0.7751231 -1.1556901 -1.6475224 -2.4917974 6.213253 4.5753455 0.050406054 4.5205584 0.7540823 0.96686333 1.071491 -1.3482168 -2.3330576 -3.3217194 -0.18153763 -5.748455 -1.1348135 -0.9913777 3.986258 -4.6537285 0.51195186 3.234945 1.1204114 0.83871764 5.227806 3.0319853 1.2685237 3.9555492 -4.1113925 -2.1513126 -4.258428 -1.8313982 -0.7015061 0.69724977 1.8418038 3.450296 -1.0603527 0.4187089 1.9659135 4.6382494 -2.1365254 3.7079263 2.3510952 2.9544942 -0.72361207 -1.8526415 -1.526192 -1.3754739 0.36427915 4.344867 7.28068 5.3071065 0.73062104 -2.901652 -0.9296398 -0.69918996 -0.19920436 -0.9695581 -0.6493908 1.56355 6.279304 -0.28540975 -0.5963969 -2.324849 0.0877666 1.5636995 -0.73903 3.0347517 -2.3297336 2.350935 -3.6853614 1.2882338 3.864767 -2.1351528 -5.643166 -1.8065567 1.8707145 0.45788705 0.5932361 0.4760316 0.8578759 -0.19517086 -1.7870151 -3.156241 -1.8106896 -2.2025485 2.2503123 -3.0716133 1.4438643 0.5121733 -0.87126577 3.1585155 2.744412 -3.6176898 -4.454314 -1.5363983 2.158639 -1.8148565 2.953263 0.49637216 -1.2006372 0.9372502 2.0955179 -1.9740789 -5.4628563 4.384878 6.155461 2.8026595 -0.35171145 -1.0804251 3.8293684 2.882692 -0.05149454 -1.3207555 -0.5375856 0.37277806 3.297079 -6.614403 -3.02062 3.7637572 -5.6322627 -0.70550174 4.2067533 -0.47756732 -5.4963636 0.3688967 -0.27667278 1.1136489 6.8135414 -0.18303989 -2.9947238 -3.0965958 -0.37218803 -0.31657094 -3.5412102 -2.2924976 2.299285 -4.0635624 8.612112 3.158873 -1.956034 -1.6270612 -2.407079 0.55675566 5.4823737 -3.2315054 2.0631804 -2.899651 2.315656 -3.074059 -2.970957 0.1428537 2.3522425 0.3711077 -3.3023849 -3.5890124 4.696169 0.5381035 -3.667048 2.3980756 0.099517986 -0.0038546622 5.601329 1.938171 -0.42868543 -0.6371765 -4.219297 -0.58775485 1.0563719 -3.8743355 -1.517442 -2.2763505 2.0196722 -6.3843455 3.5441692 0.62399495 0.17842656 -0.12825605 -2.0530446 -0.687944 2.3550453 -0.987163 -4.6480055 5.412962 2.6465135 -0.1567916 2.472215 -0.47268134 -1.4680455 -0.50016075 -2.3570838 0.19396892 3.0794234 -5.3614817 -2.656341 0.49530897 -2.3107235 -1.5375754 2.5244677 -7.8087234 2.2726014 -3.1944163 3.6979692 4.05018 1.593752 0.5409516 -1.2926325 1.6795557 1.9951713 0.17460683 -1.1275867 3.3775115 -0.15302856 -4.6245832 -0.7262916 3.060975 -0.94621795 -0.72659665 3.8941898 1.3061084 -2.1837544 -0.18406288 0.6125367 2.5868852 1.4664187 -1.4762129 -3.4351745 -2.8368623 3.189889 -2.4122875 2.408445 -3.115684 0.8575499 -1.1457275 -1.1364903 3.1946108 -3.191413 -1.1411577 0.07619855 1.2452574 1.3423369 2.4105396 2.40625 -2.3877041 1.7354872 5.5314126 6.308522 -3.4841228 1.3810412 3.862575 -1.9597399 0.05175368 -6.2792687 -4.5567336 -3.16946 2.2629066 1.7185527 -0.1680586 2.8137276 -0.55389386 1.6612356 -2.7187388 1.3292359 2.7375515 1.4678465 -3.4479556 3.9024947 -0.33167538 2.0783138 3.3329492 -0.4837529 0.61816645	2-(aminomethyl)-3,4,6-trichlorophenol is a member of the class of trichlorophenols that is phenol substituted by chloro groups at positions 3, 4 and 6 and an aminomethyl group at position 2. It is a member of trichlorophenols and a primary amino compound. It derives from a benzylamine.
46891874	6.430517 10.822288 5.764775 -13.166828 5.590127 -10.79281 -5.300819 12.8630705 -7.6233273 6.8113627 13.196512 -14.2799015 2.3206234 -7.0021873 -3.800654 -9.067965 -3.3644595 11.66556 -17.507507 -1.0805576 -12.391297 -6.872012 -1.1307672 -23.389202 -6.246438 13.745513 -0.20651177 15.955406 -12.525546 -10.730853 1.3876948 -10.495754 -3.356877 10.68896 13.949641 9.862784 -8.845209 27.529232 -3.5693111 12.04062 -6.8616657 -16.613659 -2.497895 -7.741414 -19.834806 -0.53088266 -2.8448017 6.5914283 -2.2793503 11.520076 17.251657 5.7062035 11.861907 10.371782 11.23271 -15.262292 3.3151484 -4.341289 -2.3535953 -5.945359 -3.0601742 -20.064814 3.1278994 23.288164 10.980247 1.9244279 -0.25115073 -4.470465 10.009178 -2.175398 -1.2443978 -1.3575563 -10.537038 11.961157 -4.812794 1.5427587 -5.3784757 11.558709 2.2543876 4.6717544 -12.883144 -4.946535 -0.07591601 11.047612 3.3184366 -0.51978135 10.175299 9.463193 23.584782 -10.466942 4.7135997 12.662997 10.55243 -2.545251 -1.9478128 -2.0913038 7.3582444 -2.3442745 12.652757 13.247889 11.848494 10.683656 -9.619258 -1.9406483 -18.749355 7.6030884 5.6036806 -1.2601441 6.9554033 19.417799 -9.573832 8.22276 -15.572767 -0.9014988 5.6960454 1.3239961 -3.6997688 4.234965 12.474198 15.373158 23.628433 5.9624763 -17.220959 -2.1246994 8.209705 -29.911592 16.875845 21.37042 5.183721 14.117227 21.943785 -12.218434 -8.558241 10.489158 14.810201 -3.0457497 10.375573 6.7993383 26.605827 0.89366245 -12.334828 1.2861787 -0.72107214 9.612342 22.903965 -28.475174 -6.940057 24.145424 -16.631517 3.9880214 8.510839 3.0290368 -13.973618 2.6902447 -9.874467 8.707673 13.891204 22.527029 29.31118 -1.9245256 -20.353754 3.7240088 -13.767399 -14.293382 15.410643 -0.49889064 13.476886 17.551353 -13.386985 15.381935 11.531041 18.323906 -2.740357 0.30003458 -5.2785926 -3.6708357 28.251036 10.210857 -20.532108 -25.483337 2.694707 3.636503 -9.070089 2.020104 12.6454735 8.334955 -2.7568345 2.2787359 10.564407 16.247122 5.089534 27.266397 -5.078769 -0.6099578 -4.029036 1.2682372 2.2332866 13.239037 7.755315 3.7207034 -17.923355 -3.0942163 7.904708 9.902129 4.3927345 -12.370777 1.7301656 1.9880449 0.47201613 5.512098 -9.889206 -3.963629 8.784728 -17.19784 -2.2557092 -0.6286205 -13.344505 -2.1387134 20.555973 -5.17573 -7.0360346 10.724234 -11.090784 9.594846 -34.276134 2.2586508 -9.919054 0.48450682 -12.72203 13.0491495 0.53273124 6.397779 -11.46217 -10.471315 2.8139668 1.7609134 25.004227 0.03958613 -8.270394 3.2620776 0.9975231 -4.1073203 7.0178294 -7.1372447 8.205182 4.563116 4.413056 -3.9014251 -6.5449767 14.241381 10.915995 -2.1212955 -1.2332746 1.3870931 3.2666647 -4.09517 9.921424 -18.086666 -11.331109 -7.5530233 4.8277764 -10.298626 1.0529664 -10.049726 14.701571 -2.1006386 -0.65365297 -11.412155 14.520899 -6.988113 -10.269602 -5.1080136 6.024973 2.2686489 5.6805696 22.173605 -7.6679854 -13.514942 13.116069 -5.845465 -6.054444 -5.1027045 -9.461753 -5.5856566 17.921524 6.1714582 4.2201805 -4.684632 11.668148 8.337032 17.681366 5.108896 12.242926 -2.302763 9.47628 -14.846779 7.241524 -0.6397869 8.59896 11.61903	1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 34:0 zwitterion in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It is a tautomer of a 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine.
11387861	4.678291 10.313509 -2.6265845 -13.593431 -3.7072394 -17.37759 -6.3676643 4.606117 -7.8874674 2.5741346 8.983919 -15.094035 -0.47956866 1.0004408 -1.950575 -4.6345773 5.231056 1.4454497 -9.570255 9.940564 -12.567502 -4.936607 -9.865716 -13.037653 -5.132328 2.1297305 6.1486073 13.007432 -7.178596 -8.081908 1.6977788 -1.8926975 1.6947066 11.122433 7.14037 3.9670532 1.8627199 3.6275082 1.2326607 9.9122095 -7.4006987 0.55941796 4.225272 0.05635263 -11.649121 -0.81370306 4.302207 -0.9739207 -3.676507 7.6211867 9.662315 3.7910275 -1.3803234 5.0836368 3.3181357 2.100712 2.8250237 0.873933 -4.4984818 -2.5737922 0.1962178 -7.7182255 6.167596 9.154661 -9.267306 5.7664776 4.06905 4.7370405 1.2520994 3.1738658 0.6323328 9.93207 -10.093455 -1.6306274 -4.1248794 -4.824463 -8.526696 6.583691 5.5574083 13.741232 -11.511147 -9.346463 -4.015171 11.951207 8.095876 -10.902281 1.2861898 3.2745612 15.374776 -4.3429785 -0.27029723 -3.4600394 -5.1386447 8.911574 -3.7026274 6.58955 -2.205476 -1.318547 -10.489703 1.4688073 2.6847343 -4.811629 -12.109255 -6.10592 4.0466723 -2.46007 -9.075919 -5.692478 -4.4334955 11.295073 -7.397297 -7.211709 -6.182269 4.1932216 8.510145 -9.0797 4.409317 7.808763 6.982067 11.597429 1.5556828 0.3007222 -8.404149 -0.5008239 10.035473 -13.2424965 17.786242 15.525938 0.15657268 3.9171202 14.075602 3.6744025 -16.163013 11.067678 13.272644 -0.45240098 -0.6618769 0.25446308 16.685284 2.89418 -2.6195943 -4.127329 4.949762 10.429219 14.138456 -15.370717 -6.1537595 10.938027 -9.116701 2.381041 4.5420337 -2.6852436 -9.324345 2.1520715 -2.0381346 -0.89658785 9.376899 6.048593 9.362239 -6.726673 -14.839377 -1.4334868 -10.271328 -10.087605 -1.204122 -14.071948 23.837885 7.4481277 -7.1002073 -3.257876 -7.27169 4.775951 7.7151165 1.2927954 -1.0056006 -5.5774465 12.114269 14.208919 -17.368092 -12.488849 12.059548 -0.91186917 -10.576454 5.251526 10.654167 3.3192332 -4.90664 2.1734555 1.8488393 10.302357 15.884712 6.895023 6.6011624 -9.50139 -8.189714 0.5502113 5.6714177 2.7746353 2.958504 -1.1171293 -1.162977 -7.5066676 3.1899116 8.240274 0.601534 1.0328407 9.468554 5.2859917 6.276984 11.479777 5.0046635 0.020845108 -0.7213823 0.08499229 7.6929708 6.035533 -9.071469 -5.19966 2.166359 1.0942467 5.7460303 -2.820162 -9.579739 -1.3500293 -12.605147 -0.8263192 -2.9785547 1.7722659 -10.579377 7.6694913 -0.6763934 3.8113978 -8.069674 -4.0454173 5.72326 6.9053187 3.854688 1.9300728 -0.7650952 -0.94983983 2.6469815 -3.520506 -6.393089 0.18012345 -2.9568987 -8.191304 -0.12877141 0.845121 -10.974395 2.7952564 14.473233 8.267621 1.831265 3.7065349 -6.056977 4.4526954 10.903421 -7.828874 3.1451013 -5.247703 -2.5904584 -7.3694057 -5.6351366 3.1995277 -3.192655 -0.5352231 2.3128853 3.858768 10.896497 -1.0125433 -3.2722268 -0.54910356 2.6289232 10.207392 15.590827 -7.3928037 -2.7988508 -0.23929659 -9.30633 -4.349908 -13.217576 -2.9234855 -3.2008364 4.9055185 8.265968 -5.468671 0.78882235 -1.0627584 8.121222 -3.5002341 14.089762 -3.491004 12.666859 -6.3926864 -4.8017106 -14.1942625 1.3366845 -3.7347999 6.0367255 6.45557	Beta-casochemotide-1 is a five amino acid oligopeptide fragment of the human and bovine milk protein, beta-casein. It acts as an inducer of macrophage chemotaxis. It has a role as a human metabolite and a mammalian metabolite. It is a conjugate acid of a beta-casochemotide-1(1-).
71300861	-1.5892216 4.8655877 -3.2084115 -1.8829175 -0.027838834 -3.744472 -6.0470843 1.7440618 -3.0046065 1.9093295 5.788057 -4.4736705 0.6019873 6.0538626 3.138087 -1.0512769 2.8045115 0.77286446 -8.109201 4.662324 -4.8329287 -2.0798304 -2.3413255 -3.531406 -1.6378957 0.33003065 -2.3822336 7.049807 -0.9538825 -5.381031 -0.995548 -1.7039117 3.7157052 3.9892852 1.1150397 2.1033359 4.395886 0.73887545 0.39956504 -2.1932943 -3.5905836 3.328782 5.1041307 -3.918885 -3.2231984 -3.0711346 6.7459 -4.9621205 -1.453947 1.2397369 5.403615 -1.0598514 4.5519743 1.3500733 -1.3035485 2.1518703 -4.258354 -2.7097332 -5.5829926 -0.3646168 1.0056144 -0.033298798 -0.7400541 5.628823 -1.850111 0.9712999 -0.26171207 1.107229 -1.1176753 1.0342368 -2.299075 3.3775935 -1.3322387 -0.24958917 -0.35198712 0.32249936 -3.315472 5.9185033 5.238541 5.792561 2.4885597 -1.8651915 2.034028 0.87593627 -2.138267 -1.5916436 2.2257051 -4.0598702 7.750674 -2.1592584 -1.3855472 -6.730342 -0.28866357 0.6415521 -0.13557759 3.1123188 -0.8514271 1.5071889 -5.9254518 -1.5340377 -1.1736783 -4.3777623 -4.390456 -2.1386497 4.274047 2.5191774 0.45730263 -4.5675063 -0.512994 3.6440878 -1.9820629 -3.4691777 -2.969919 -4.1910334 5.956533 -3.4501433 3.232161 1.2251695 1.9999616 4.6754184 -0.4237836 -1.871341 -4.678634 0.23113216 7.001357 -6.3429027 4.479754 4.519075 1.3973053 2.1661034 3.2640796 -0.29513505 -8.04236 2.9552329 6.857381 3.417828 -0.52330244 -4.143907 2.1162574 4.846583 0.090378985 1.9956418 1.4505105 2.5520744 7.606498 -7.1873655 -3.7238104 3.5970826 -6.3869133 0.9997554 6.9004164 -4.2005258 -9.098157 0.7954853 -0.53534925 -1.0927125 2.9798136 0.85580367 -0.12273609 -7.195903 0.51812863 -0.6476541 -5.50201 -1.2427737 1.1988102 -4.1367335 12.014319 4.0882053 -4.9871173 -3.6487548 -1.3876553 -1.6332253 6.540799 -0.7047827 2.554918 -4.8371406 2.1229703 -1.2085 -3.7649753 1.2936847 3.9894872 0.31997615 -5.319987 -2.6792417 4.848724 0.9518867 -7.737099 3.3285658 -2.493076 -0.5035627 9.640864 -1.0060658 -0.6618145 -2.8080556 -1.6717857 -2.540388 3.4456782 -1.7809178 0.06351044 -0.47845608 4.3654885 -7.360926 2.258837 3.0796976 1.9642867 2.9690835 0.5764166 -1.9770448 5.869519 3.5625405 -0.8766784 6.0735106 2.1719747 1.0959015 5.0750294 2.091286 -1.6738352 2.821378 -2.1393857 -0.095881835 5.576763 -12.122708 -5.579695 -3.5411184 -5.6065593 0.3834382 4.166725 -4.470312 2.206182 -1.2240897 1.7739527 8.2713995 4.110126 -1.6966152 -1.3694761 0.7107462 -2.4958448 1.7760155 -0.09748945 -1.2798846 0.20900719 -6.361721 -5.253844 2.5961323 -2.8322752 -2.7466307 4.6780567 1.2444258 -6.439399 -0.8089691 2.3968568 5.0279145 4.9668317 -1.5746605 -3.868556 2.2579248 3.6418524 -3.2547295 -0.80360967 -5.392396 -3.4724293 0.5071722 -5.635048 3.3642519 -6.132065 -2.8032055 -2.3008122 -0.005308803 2.3025467 3.724795 1.6146353 -2.888868 1.0688554 7.409985 10.471199 -5.8980126 2.9411898 5.8996162 -2.5249264 -0.79846936 -7.332927 -6.5746365 -4.616508 7.616723 2.7337482 -2.8078516 0.73457444 -1.5933126 3.5618618 -0.44804657 2.3345299 1.266214 6.5470495 -2.5712733 2.4738238 -3.4726799 2.0260417 1.0697125 -0.11684351 3.0321507	Pyrisoxazole is a diastereoisomeric mixture of (3R,5S)- and (3R,5R)-pyrisoxazole. A novel isomeric fungicide primarily used for control of control tomato botrytis and also for fungal diseases of wheat and other crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It contains a (3R,5R)-pyrisoxazole and a (3R,5S)-pyrisoxazole.
187	0.100177035 -0.034308314 -0.34304416 -1.318494 2.1391532 -1.8931742 -0.732008 -0.22103348 -0.75519025 1.266403 2.675723 -1.8693564 0.7883784 3.7699425 0.5240583 -1.8205519 -1.1926937 -0.3848631 -5.9984126 0.3664377 0.74957865 -3.583274 -0.9732693 -0.86664015 -2.5636601 0.84918 -0.6033143 4.3729753 -0.4880357 -3.5531054 -0.0018595075 -2.3843198 -0.8436089 0.5935966 2.3328097 2.4796612 -0.9431335 5.441366 1.2073362 1.1682054 -0.75035715 0.62860096 -1.6077178 -1.2085142 -3.2535057 0.8112944 1.796054 -0.68296987 1.0842103 0.45819482 2.6125104 -1.9957916 2.6076322 -0.9855671 2.8496518 -1.8366854 0.42917898 -0.21822566 -0.6648227 -2.1636114 0.28447405 -2.0409493 1.774668 2.3466232 -0.9674084 2.335605 0.9889775 -1.2734135 1.1830397 -1.7990288 -0.07768051 1.272716 -2.3150666 1.7373701 0.68570054 1.1159412 -4.667151 1.2958452 0.7881944 2.724374 -1.7898223 0.25653452 -0.8396895 1.9789412 0.518211 -0.9659471 1.6742632 0.69253963 4.1257896 0.09002835 -2.4061022 0.65150434 2.0478768 -0.041175053 -1.5011154 1.1413723 2.772861 0.59588736 1.2356222 1.0349038 1.2800311 -0.27014318 0.46761763 -0.16925086 -4.194109 0.76686084 -0.7201537 -3.409101 2.0185595 4.148494 -2.958132 -0.42914814 -4.4594793 -0.9286462 3.3535707 3.3654368 0.45333216 2.6213944 0.28544763 2.1313608 2.54822 -0.5470355 -0.6768042 0.43356097 -0.15587333 -8.996612 4.732816 5.0834417 0.048646137 3.7545648 2.2790737 -2.091348 -2.6879902 1.376759 1.722218 2.7746255 0.98982793 0.766601 5.819648 1.6810523 -2.6737745 1.5328491 -0.12265256 0.81979847 4.593268 -4.9420123 0.14215873 3.1190774 -2.6984313 -0.10573879 1.1098671 -0.23206846 -5.471747 1.2569584 -1.2698395 2.096116 0.35198182 2.5527349 5.5999794 -1.0434592 -2.5221539 3.5077367 -1.7704635 -3.095545 2.8441212 -1.1416167 1.3561039 4.842379 -1.360443 2.8952777 4.483938 5.6816764 1.0613832 3.159554 0.1656409 -0.04436496 6.973624 2.5008721 -3.48738 -3.4249926 0.9695462 0.8874398 -3.1938174 -4.039902 1.8757404 0.7095787 -4.630835 2.4300108 -1.1420889 1.2241989 4.583911 4.59671 0.48575187 -1.2826803 1.349782 -0.88652736 0.5293293 2.5309525 1.3248059 1.2467699 -1.7760394 -0.6635591 -0.33766434 0.038661584 1.5929986 0.13400906 0.62317634 -0.24290706 1.6173067 1.169788 -1.6383518 -0.5894632 -0.39519712 -1.952599 -0.95925885 2.2202673 -0.55348146 1.6728567 2.7425263 0.33954525 -0.022840433 2.7074265 -2.176459 -0.063061535 -3.0630267 -1.3657669 -1.7197986 0.6290133 1.1360999 0.93928933 3.1223795 2.241761 -1.0367327 -2.5212727 2.0002654 1.2004443 1.9807324 -0.57954943 -3.3418086 -0.94734275 -0.5232784 1.7117715 1.1937294 -0.93515134 0.5775557 -0.18456009 0.012769109 1.3217715 -0.36806673 0.38794976 -0.3914344 3.378558 1.1830955 0.4971282 -0.3083861 -0.484015 0.61715925 -0.4813741 -0.54904735 -1.9733144 1.7308744 -1.9203893 -1.2069561 -2.759774 2.9075663 1.2773427 0.33098963 -1.2094953 1.3814961 -0.4649005 -1.9449793 -0.6573383 2.5653033 2.9955986 1.9703056 1.1764051 -0.6847894 -0.5686377 0.6031805 -1.8139042 -1.3488146 -0.5330996 -1.0837386 0.6685455 1.1921108 0.3925259 2.5841844 -0.44704214 0.9206774 0.5696929 3.8198924 2.201519 2.5608404 -1.9741375 2.464197 -4.398131 -2.1561081 2.9526072 1.8400182 1.7827355	Acetylcholine is actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. It has a role as a vasodilator agent, a muscarinic agonist, a hormone, a human metabolite, a mouse metabolite and a neurotransmitter. It is an acetate ester and an acylcholine.
70679141	3.1349974 11.159838 5.0553493 -15.062407 3.2743506 -18.17237 -4.7245135 9.481053 -5.5885105 6.9412675 9.835768 -17.767445 -2.363717 -1.8294549 -0.7171556 -7.874496 -1.4278991 5.7682486 -27.295326 3.603627 -13.616035 -13.240473 -5.128975 -25.922178 -9.696449 15.483261 3.2568424 17.88905 -10.043565 -11.8565035 4.134239 -9.950087 -1.3341346 14.72969 21.100302 11.654137 -11.465309 27.60411 -5.0667214 13.027339 -8.081478 -16.82171 -2.3940947 -2.888919 -19.964718 -0.80636257 -4.9409866 9.177538 -1.7285609 21.591475 15.66879 6.480846 14.808453 9.462616 14.9556 -12.711494 2.2062016 2.7914996 0.33929312 -7.9710393 -2.6081905 -23.792128 4.322338 24.946619 8.208127 0.80036044 1.680834 0.055592835 4.120015 -8.644666 -0.2590642 0.2781109 -12.655172 11.762414 -4.5838284 -1.3068917 -9.429123 15.329566 1.6457697 5.250428 -16.625132 -5.177456 -0.7778664 14.878591 6.3570356 -2.6725733 10.016333 6.1335363 26.122972 -12.716017 3.804853 10.197038 9.799679 -2.2285771 1.1634204 -2.4437096 4.430464 2.869332 7.433029 13.750762 13.693726 8.467496 -14.17708 -1.5733793 -10.061831 10.516046 0.99890804 5.698579 7.2060556 17.678005 -12.570475 10.657641 -13.55972 -4.5696154 8.389772 -6.553667 -6.489776 10.222275 15.036643 21.862967 25.238237 9.429405 -17.001406 -0.6230277 9.797643 -35.44776 19.728662 24.260563 -4.242383 13.849652 21.874485 -11.210201 -11.495862 13.040176 20.494268 -5.016646 9.754225 3.5562193 30.694944 2.9776402 -15.849824 2.1642208 4.013566 11.486532 28.916437 -31.35677 -13.063568 25.665222 -21.171804 2.1063416 9.5378275 -0.45755637 -16.479565 8.653429 -9.985811 7.819053 15.949746 22.886036 34.039566 -3.6937478 -24.270126 5.4787498 -12.717433 -15.371004 16.440775 2.241851 22.253466 19.060524 -11.197121 12.541562 8.535879 21.884876 -0.37370643 -0.56035525 -6.718957 -2.1654465 30.039843 15.37346 -25.888676 -26.886618 -1.7780805 4.0191717 -13.1525545 3.621953 14.489316 7.916713 -2.0846837 -2.4427776 11.255108 17.897072 8.241048 25.506714 -5.1941085 -0.6835885 -0.05903408 5.6728234 2.2863753 13.686288 11.466624 3.2508016 -10.348293 -1.496987 8.559273 11.709113 5.542824 -15.330346 0.3088464 0.07242115 1.17528 3.1284127 -5.413112 -3.4706354 5.2985945 -18.601065 -2.7645593 2.6768627 -13.200559 -2.385466 17.403042 -9.8977 -7.1924844 9.727058 -8.7619 11.461884 -34.4093 0.39636403 -13.900021 1.7438633 -11.093635 17.477715 0.21522212 4.3499107 -9.6823635 -7.5857415 2.086455 -0.8806599 24.162407 0.9471085 -13.957555 -1.267635 -4.5745893 -6.9418416 6.4557405 -6.4210105 11.582381 9.224524 3.0593266 -8.640637 -8.7639475 13.911608 12.553215 0.111887276 -4.061914 7.916369 5.8086896 -3.4306488 11.801665 -18.388027 -15.916342 -5.222167 0.7582081 -12.553312 -0.747568 -7.125629 11.271302 -1.5648665 6.3010693 -9.087814 17.988808 -7.362643 -9.511262 -7.660767 0.52644086 4.4987626 8.906533 27.135159 -6.5698457 -8.271292 16.307117 -5.5368204 -9.963236 -1.6934427 -4.802169 -2.5166416 21.947271 4.8701105 -1.6646634 -2.0892572 17.67952 12.870046 17.122208 2.9300988 18.895802 -2.8880444 7.0544806 -18.931831 8.280072 -1.8635578 10.7520685 10.067616	N-tetracosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
53262811	-2.188388 2.3339157 -1.7919929 -2.481713 0.5419416 -6.6769686 -5.172248 2.569265 -1.1821043 1.0821475 7.274072 -8.164807 0.96764266 12.90611 7.016719 -1.3648945 5.1776624 -0.20706949 -10.4393425 5.215948 -3.0013819 -4.2425833 1.4754506 -5.774941 1.6756223 -0.6080652 -1.5730911 8.04075 -2.942706 -2.064214 -0.08780688 -0.6753642 4.504591 3.702638 0.32339814 4.8133116 0.39529178 2.6498072 1.1946104 -1.8829874 -0.44581553 2.1593695 -0.2552856 -7.28222 2.7099261 -2.9503307 8.3209305 -4.19604 2.5774884 6.6486382 5.3404665 -0.8681985 2.8538697 4.3958917 -1.5043454 1.4577708 -4.9388013 -4.742143 -3.0356455 -0.6368315 -3.1774178 -2.394165 -2.4694219 1.7005789 -0.6243568 -0.8104992 -0.17712405 1.812047 -1.608036 3.2437935 3.0717022 -1.1247053 -0.80931354 0.91923344 -2.4769447 -3.5558305 -6.2182765 10.20816 7.575921 7.2096057 1.2000495 -4.2804995 0.61359155 -0.14537308 0.67377716 -0.876776 -0.5833086 -3.2643952 9.0098095 -3.4067595 -2.0486434 -6.805673 0.123223335 -0.37591976 2.5488672 1.2809352 1.0517299 0.9530624 -4.745369 0.7832935 -1.1154405 -7.7165956 -6.3821926 -2.692628 4.3301554 2.1574056 0.19608706 -5.2390656 3.2145495 -1.3866049 -4.5725083 -1.3063958 -3.8075342 -1.3532095 7.2487216 -4.278127 2.4164813 -0.9851485 1.7699736 6.806151 4.148903 0.69619566 -4.509437 -2.2977989 8.021113 -7.3168206 4.241041 4.4725866 -4.22269 1.8602208 3.2630038 1.5097023 -7.5777082 0.1692206 8.646478 4.9940753 -2.8957615 -4.02046 3.1108127 7.305074 -3.772831 -1.923939 -2.7086797 4.6176047 9.771205 -6.6370225 -1.0440859 0.73931694 -6.0776944 1.1157545 8.2021475 -3.7967553 -13.288283 3.3148072 -3.3426538 2.425595 4.6740317 0.8896618 0.29765612 -8.279861 -2.3199978 -0.12768503 -1.7924517 -3.6084945 9.152354 -2.1074965 9.007306 5.350506 -1.7459711 -3.6627026 0.4419419 2.106069 6.0175633 -1.8792924 2.1282818 -1.7826518 4.364822 0.842879 -4.4211426 1.9673588 5.168957 -1.6775812 -7.084835 -3.0404062 3.1248147 -1.439562 -6.540387 3.221003 -0.33399153 1.361542 5.639502 -2.1190627 0.14000551 -0.3408242 -5.992809 -1.4757962 3.0479398 -2.4788065 -1.3794452 -2.22472 1.5790638 -7.4827952 2.2308433 2.602647 -0.896684 0.051214315 -1.6446906 -1.5067513 5.462764 2.3650105 -2.5157847 6.3215766 0.6641371 -0.13594931 3.8660135 1.1623431 -0.83882284 4.9871492 -0.85662603 -3.7782538 1.9166837 -8.26371 -6.050162 -2.6820996 -5.906388 -1.0310565 8.159761 -3.061139 1.8804356 -4.8655157 3.6208215 9.686514 2.6408107 -3.0468218 -3.5602696 -0.4142885 -2.367466 1.3008735 -0.2751072 -2.058305 1.1883994 -4.8386507 -4.0602775 -0.43501192 0.7156666 -1.7807529 3.6800323 -0.5531356 -3.812107 1.5467794 -0.13209137 5.2119746 4.6445966 -0.12509501 -3.5579832 -0.6053915 2.6699808 -4.3928447 1.0132643 -7.2613688 -0.6912425 -4.2788453 -5.233617 5.1089272 -7.2154584 0.13581586 -1.7833762 0.41874245 -0.061348014 5.44153 3.256066 -2.7681653 0.45731467 9.14189 9.270458 -3.4836285 4.0681496 6.078862 2.5022974 -0.62920946 -8.488866 -6.8135276 -5.3412333 6.858688 4.7736163 -4.1244802 4.2479715 0.27816242 6.6925564 0.62053764 0.7627143 1.44175 6.606525 -2.9499562 2.4245608 -3.8890784 1.5354192 -1.4738228 1.1578602 3.9566622	Pterolinus B is a member of 1-benzofurans, an aromatic ether and a polyphenol. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite.
46237286	-7.948156 9.912595 5.9847426 -2.4784424 1.0149245 -34.187096 5.0282226 -0.5771899 19.833279 9.3329115 1.2343452 -7.839058 -14.360356 4.9194655 8.006989 -5.060574 8.849968 -17.527805 -38.857914 19.082405 -10.180079 -29.39641 -20.946318 -9.877589 -13.442578 2.7976136 7.750372 11.421607 2.1909974 -13.395311 4.9236627 -5.0164776 5.57267 16.195711 26.737139 3.2964013 -9.225746 18.69871 6.3615794 1.8568493 -16.720951 9.969285 -2.0853431 1.903919 -6.916344 -0.9610481 -1.1857263 13.142503 -2.861109 37.161274 14.324104 -5.5624075 18.781687 5.9082828 28.541792 -1.1064208 -5.70915 19.098967 -5.824323 -5.338712 10.191992 -12.178405 4.8427367 8.918175 -13.509971 2.8277786 10.940023 5.7612996 -0.08373448 -11.490056 2.5585196 8.230303 -23.47789 6.0740857 -2.132923 -11.564184 -32.66803 17.3655 0.2882453 4.528403 -21.061985 -13.956069 -11.607703 6.5597024 11.927689 -6.81348 15.066977 5.1092033 16.509262 -4.702737 -3.8689215 1.8988326 0.51250255 11.520514 -5.4010644 -6.387386 17.447842 3.5931833 -0.7754303 -6.6321754 18.255037 -1.4124063 -25.251944 -2.257335 13.80259 4.9486 -5.7095795 0.41314894 3.1222901 12.946272 -14.923575 9.456812 2.7188385 -2.1958282 25.082228 -17.071693 -6.218795 12.01432 17.242352 15.220528 14.8175125 5.805598 -18.066484 -7.009717 14.902563 -33.42114 31.620071 16.092007 -20.641157 16.577854 1.6263597 11.070495 -26.442953 32.622345 36.113853 6.0039196 6.668021 -6.2574296 33.50378 24.791536 -12.450162 -1.754067 4.84434 10.56788 39.515472 -18.525068 -12.561073 30.838055 -22.543007 2.3245995 12.861107 7.2127385 -18.681017 9.522584 2.3364332 7.1895566 32.52721 18.513515 37.432407 -8.197441 -35.566544 0.38692725 -18.321377 -2.5467358 11.114559 -5.9587364 47.02669 16.145596 -23.116503 1.0561595 14.396036 20.224573 16.185743 -2.212512 -5.841044 -1.5129619 28.480062 27.230923 -7.4896107 -6.458397 -16.739164 3.5527484 -17.569092 2.32749 2.3511055 -4.7671046 2.0432382 -12.624206 6.8718944 -0.312609 14.029978 9.049924 6.095013 10.244829 1.742044 12.016683 4.5436063 2.7286606 4.841727 4.6486754 -1.8784039 -4.9027023 9.075631 24.45123 7.2401447 -2.168 -0.6028871 1.0421777 -0.81771696 12.723643 3.349814 -5.2629724 -10.946232 -6.005788 -7.7059445 16.516968 -6.2508097 -1.2287728 9.528662 -7.941626 -2.4721472 3.6557138 -5.4194593 17.468727 -8.739 -14.439514 -16.804365 8.3962 4.6247807 11.875711 -1.9057045 4.102399 1.259846 0.28586102 -2.6297073 4.1722074 16.218153 -2.1186323 -25.259146 -11.401794 -2.9137993 0.5484385 0.24113199 -7.541822 13.691937 2.8555589 3.8013363 -12.261954 -6.273133 -2.8237305 7.3482113 6.690765 -9.47487 10.088001 8.250579 13.460604 1.6644367 -24.700485 -9.798047 5.313668 -9.731707 -12.802936 3.0978913 -4.0780706 3.5254865 -6.4386764 11.695166 12.781074 20.34047 -6.4249725 1.7759552 0.57643044 5.016539 3.966378 25.679955 23.196459 -4.8679523 -11.546471 14.291244 13.0067215 -2.766241 -2.0360568 6.6263514 1.7518291 17.662512 -16.575546 -8.75052 -4.552426 21.229153 5.313498 14.521018 -13.232617 31.299736 -4.3138723 7.488351 -30.086035 -5.982038 -5.281599 16.062555 8.128865	Beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->4)]-[beta-D-GlcpNAc-(1->6)]-D-GlcpNAc is a branched amino tetrasaccharide in which three N-acetyl-beta-D-glucosamine residues are linked (1->3), (1->4) and (1->6) to an N-acetyl-D-glucosamine residue with unspecified configuration at its anomeric centre. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
132472354	7.927891 14.313768 4.5553384 -11.512461 -5.0337243 -13.970219 -9.890822 4.723141 -15.126453 11.273688 19.112072 -9.622728 7.463448 2.7144003 2.3562298 -9.808311 4.881586 5.533105 -20.031765 8.202338 -9.365946 -9.52041 -6.316225 -13.858672 -9.546694 8.615099 12.151165 15.819603 -7.171652 -12.790264 -3.4207826 -9.683383 -6.046063 9.919897 18.887909 10.945592 1.3747576 8.026084 1.4824905 10.439717 -0.13066414 -9.89897 0.13911301 2.0808184 -11.711297 7.234973 0.6713222 1.1805054 -7.089781 2.819667 14.639852 7.824286 7.4019265 8.972883 2.7116857 -4.535758 0.6177976 1.896714 0.73273295 -7.2743726 1.3307618 -9.650785 0.2148507 11.133255 -0.3942294 2.1145327 6.8807044 -0.21783249 5.585209 -11.594142 10.500788 3.5441997 -10.070768 -1.7557966 -6.0900745 3.972051 -10.302112 6.211231 2.6397731 7.80224 -7.3809767 -1.3749746 1.4025918 14.051876 3.9912155 -4.8298764 -4.778435 1.2753137 9.99656 -3.3965197 3.391458 3.4575722 7.247311 0.3347759 -4.9554205 4.7506394 -1.8198913 0.23394099 -4.9998055 2.459936 8.119383 0.6195147 -8.591653 -5.5194063 -6.1980333 3.8054605 -5.269948 2.5200498 3.5163665 7.6447926 -7.909814 -5.673437 -16.494608 -6.3674107 -0.0041732453 0.252906 -9.365394 9.026366 7.827467 12.790668 16.457928 -3.0738606 3.2535117 2.3821065 10.277932 -21.380335 15.142294 16.832922 -6.3692374 8.973497 14.002947 -4.182757 -7.530556 4.4844356 10.782206 -9.03889 1.147825 -1.878975 19.536732 3.926191 -0.83560604 -0.8647022 7.7574058 11.815444 13.88005 -19.419195 -2.719925 10.751764 -8.1524 -3.0949187 -2.9752812 -2.0288599 -14.619101 3.9437346 3.1382797 -3.963046 -0.18482527 11.849591 15.564597 -3.5708725 -15.973026 11.745808 1.325789 -9.237787 11.053355 -4.9366255 6.9752355 11.939186 -5.164714 6.794743 -5.7219114 13.555409 -0.65287495 2.5804617 -2.7634416 3.3355832 18.839663 6.8563437 -5.804168 -10.617352 7.8744807 2.7431355 -11.962898 0.26862404 7.7109675 3.718628 -9.544313 -2.201197 5.2179255 9.773634 8.307563 17.12407 2.4669561 -7.7456264 1.8019737 9.387586 10.111564 3.179886 8.420072 0.58436924 1.337582 2.623175 2.3098824 0.4936301 3.0614636 -4.9277787 3.3773336 -7.3517933 9.396512 -2.7545097 0.3794702 4.4026766 8.819956 -6.7999754 7.5445127 -2.9426973 -2.1376226 -8.864572 7.2044754 -2.3845685 -0.8184053 12.711654 -5.631977 5.301686 -18.879885 4.8270063 -9.076868 -0.113902904 -7.918854 9.405561 3.9374297 5.2208953 -1.3473889 -6.554234 8.900619 -4.8175144 7.376574 -7.6934624 -7.5579605 -11.449479 -1.2426102 -1.8050731 0.58589286 -9.4175005 2.909923 5.4953127 -6.8385057 0.6812512 -9.02402 12.301681 13.829616 6.1114736 1.2334571 5.6751523 1.484503 -7.348565 15.225246 -2.478109 -8.604115 -6.9350286 9.345675 -10.029191 -4.528842 -5.7817307 1.9073342 7.332289 15.806479 0.51353604 15.242757 -4.172949 -5.7597976 -1.2691928 2.9818664 5.4337306 5.2782884 11.422037 1.9607217 5.26323 3.9848485 -6.413163 -11.070011 9.905561 -6.9460335 4.7680793 13.042967 8.379956 -0.61897653 -0.44719404 11.782207 7.1854677 14.313632 4.507645 6.0504355 -5.101246 0.40133685 -3.3632126 -1.520175 5.5628123 8.021487 2.541983	(8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-) is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a dicarboxylic acid monoanion, a docosanoid anion and a peptide anion. It is a conjugate base of an (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid.
6957956	-3.6649318 3.0265715 0.03764236 -0.7331661 -0.8986452 -6.4548383 -9.248776 -3.9509308 -1.9008812 1.9266543 10.50229 -9.55591 1.8313398 16.75032 7.930006 1.6310501 5.555227 1.648951 -9.827276 8.718252 -1.8156521 -0.49657112 0.4571298 -8.249067 -1.5223438 0.3952936 -3.467927 13.616321 -2.475574 -0.6708665 4.864115 -2.4397223 4.467513 5.0424047 1.2634699 2.537827 0.08952909 3.5541189 0.5163615 -3.7754529 -1.7144146 2.8144705 -0.089388914 -7.855467 6.071742 -11.116758 7.8025174 -8.399129 3.742375 4.847384 6.580505 -5.4349046 4.8252783 3.5330267 0.37153518 2.419119 -4.020212 -1.805771 -4.6897616 -1.4808384 -6.046646 -2.1391444 -7.1710086 8.535267 3.0568485 -5.5217843 -0.29666433 -1.3721074 1.5011394 3.362098 0.47873834 0.3589645 -0.8441917 1.7646759 -0.45636886 -2.818621 -9.417146 13.136655 9.058342 8.66268 -0.00887014 -3.9262166 -1.034064 1.7007412 1.781011 -3.8579044 -3.0492501 -7.4260235 15.531151 -3.8360944 -2.1645424 -4.750991 0.92998147 -0.5278243 3.2793374 3.3759065 1.4594808 1.6139487 -0.9930097 -1.1520673 0.5532892 -9.762757 -8.319215 -3.6042454 3.3796275 5.6620607 0.018319763 -11.563537 2.5877953 5.006004 -4.181801 -3.0165453 -5.5750694 -1.3468944 9.563633 -3.8514438 1.9051951 1.0387384 2.76446 3.685696 5.062408 1.3775656 -2.7744532 0.689794 10.552885 -13.33 9.006807 4.873667 -4.4350076 4.289247 3.1228957 1.0524008 -10.400797 2.300929 9.34854 6.5687876 0.51657194 -0.23282182 3.7189965 7.947933 -7.684958 -0.3802146 -2.4803138 1.748431 7.6000795 -8.523157 -2.1015172 -0.08200562 -5.678793 5.347899 5.0679326 -3.036079 -13.973709 2.7275503 -1.8013225 4.586834 5.9468036 -0.63420016 4.156796 -7.294769 -6.818037 0.7994328 -4.4807706 -2.4978762 8.596395 -3.7719812 8.173389 7.5680842 -3.2380908 -2.5824826 2.219124 2.8809547 4.7291665 -1.1384653 2.892587 -2.9456758 2.288098 6.0653934 -7.889125 0.32558072 4.2166815 1.6567949 -6.08414 -4.979774 6.5449915 -4.2405653 -6.786149 4.276578 0.2109325 3.5526657 2.2456956 -2.767226 2.9927478 -1.227007 -4.3338027 -0.4327616 2.740465 -4.146129 2.4187136 0.5399542 5.7018247 -4.742875 5.0512033 3.1192086 1.903669 1.0265216 -3.3229585 0.8145934 2.314808 5.4371243 -4.3686457 4.2335906 1.2300577 -2.9169583 5.03401 1.4255759 -1.0141084 4.1678343 -0.29101527 -1.5463636 8.40167 -9.832377 -6.079148 -0.5118686 -6.7094984 -4.1566296 8.027632 -2.9681387 0.4586344 -3.8617978 3.9179509 10.029447 1.4705193 -4.393105 -0.19057184 2.886631 -2.5417075 1.9429206 -1.7025964 -0.35052437 0.119562134 -5.4398293 -2.264266 -0.22040863 -1.9553486 -2.1025846 4.4656096 0.5028561 -3.5507922 0.8126676 -1.373335 6.33456 8.153293 -0.50175273 -3.8432193 -0.7967041 1.4597521 -7.313737 1.8665636 -5.0696497 -4.0728683 -4.1906285 -6.244252 2.7057586 -8.396569 -1.1771721 -4.411694 1.0512993 1.2138159 5.930737 1.9798799 -7.5138903 0.28546423 10.860874 11.66967 -7.399268 3.861732 6.05319 1.2226815 -2.644963 -13.591169 -8.22384 -12.261783 7.505222 8.313099 -5.3025 6.3642807 -0.9836684 7.1432247 -0.9962127 0.84983087 2.0113354 11.103889 -3.5771146 3.2266748 -4.703436 -1.0651144 -3.6094518 1.5516566 7.8552346	(R)-laudanosine(1+) is an organic cation that is the conjugate acid of (R)-laudanosine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-laudanosine.
636732	6.173025 3.1000526 -0.6527059 -1.2095478 -5.361856 2.2411008 -3.111466 1.6011971 -1.608393 9.709283 6.8545227 -4.824369 0.1266531 10.395093 0.97308785 -0.2378095 15.420169 -1.8869226 -6.425442 1.4316094 -3.546184 -6.1281624 -5.5726805 -2.3591113 -7.6765866 1.8194997 0.6917544 14.031314 -1.3004762 -3.358893 0.665686 1.9757514 -1.4335198 5.415138 9.259904 -1.4420791 0.33741757 3.570611 -3.5001137 0.53390235 -3.237063 -0.9097806 9.91345 -3.838463 -2.7818956 -1.9915069 1.1386155 -1.7649455 -1.4502382 2.591412 4.017355 -3.1929464 4.589137 1.2878548 1.4927901 9.582387 -0.6756416 5.8399024 -0.35096666 -0.8233818 6.335842 -5.653423 -2.287214 11.737057 0.2719827 -2.4668908 2.6066601 2.5168972 4.5674353 -3.7146697 -2.428977 1.693787 -5.990974 -0.2886777 4.206371 -1.742624 -0.56705964 8.333062 4.6521215 2.8788462 -3.7065566 0.3187488 0.40881142 7.682145 2.8817937 -2.7915082 2.6564522 -3.820626 9.936452 -3.5624573 1.826976 1.0368357 -1.5969442 2.2687464 -1.5863477 3.6380281 -0.4472731 2.337891 -2.0172143 0.8182819 3.6048064 -6.9905205 -4.019348 1.4479024 0.9909711 5.156163 -5.157544 -3.6170754 0.047664136 8.310283 -5.3195424 2.6159496 -1.5913697 -2.7058344 1.3856307 -3.953288 -1.6685015 -3.8056698 5.2613654 7.359045 1.2635592 3.2015433 -1.391799 -2.242071 4.2263613 -8.474172 5.234135 0.32918662 -1.7852852 7.6343794 1.0043554 -3.3278568 -9.022649 1.5023836 6.0785937 2.1200516 2.5959089 4.572798 8.297444 4.613019 -6.7630086 -1.6183085 2.3473792 6.6877956 1.5144081 -7.061704 -5.797762 5.486027 -6.387687 0.9785151 -6.253003 -2.3368902 -7.9243026 5.3550754 3.7708285 -2.2565167 0.8453932 6.986786 7.1676598 -3.9427168 -1.8448102 4.228502 -4.787485 -5.27231 -8.749212 2.4476342 5.050311 4.444947 -2.0566065 -2.7836623 -0.95025283 5.276189 -1.6792147 -0.19693473 -1.687176 -4.388478 0.15220207 4.93286 -1.3377153 2.5418642 0.6031939 1.7709337 -2.998889 -0.14931147 6.4651318 -1.7850618 -6.421559 0.71198714 2.176045 2.0149899 7.0086913 5.3889213 2.7125304 -5.1690965 2.6836047 3.7364607 5.4021683 -2.5169857 2.8811507 4.0862155 1.5245715 0.26387823 5.2958126 5.4958053 -1.3091536 -0.2718432 2.4641304 -2.5967355 2.1850135 2.608432 1.1746906 1.9181451 -3.030125 -6.119438 3.6642191 0.5403682 0.26740623 -4.292382 3.2585738 3.3086786 5.3822823 -1.1027972 -3.7879071 0.5082077 -5.6961317 -5.2200704 -3.6447752 0.667066 0.4215735 4.847686 -1.4144639 -0.59948075 4.531384 -4.5479574 1.4598433 2.8128304 5.630227 -1.9181933 -1.2068712 -9.584959 -2.6085079 0.41463172 -2.331125 -1.2884609 -4.989233 0.6668515 0.00067438744 3.2801592 -3.101538 -1.6846983 2.0322444 5.102941 -0.52901745 2.3418922 0.6772938 5.87836 6.007326 -5.8468432 0.16098888 -1.7196013 -6.213088 2.754121 -5.838902 -3.804582 -5.164715 -2.2440953 3.8537574 -1.7046779 5.42601 -0.8457806 -2.9411557 -1.1658064 -1.1185235 6.896113 3.1816356 -2.4966059 -2.563918 3.8905907 -1.7782905 -6.7399993 -12.211509 -3.1369767 -5.6126184 -0.9637446 -0.6181249 -5.0541487 -9.668243 -2.966227 8.465796 4.689476 3.8539915 0.15301535 10.546874 4.3936443 -3.4349952 -9.228318 2.4831624 0.9964986 0.34198695 5.920023	(13S)-vitexifolin A is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as a metabolite. It is a labdane diterpenoid and a tertiary alcohol.
112106	-4.064207 5.5131497 0.9662638 -1.8869368 1.1141176 -13.390203 -3.6139493 1.564445 1.9558787 3.8129883 3.4450572 -4.6271253 -3.3891232 5.23685 5.0098467 -2.4849994 3.74766 -3.9377146 -14.96447 7.2609262 -5.0701914 -7.366735 -4.271202 -6.0987215 -2.0280335 -0.17778394 0.39390624 6.3565264 -0.18813492 -5.2904058 0.17008878 -2.019823 3.5581117 4.5258007 5.7421412 3.12513 -0.56188166 5.561675 1.8853798 0.48948225 -5.7313075 4.355922 0.91194665 -1.9793035 -2.2735407 -1.9514351 4.500349 1.110105 -1.1358538 10.184833 7.1339917 -1.151612 6.199938 2.6092844 4.7321854 -1.2572646 -3.7154856 1.302813 -4.584139 -0.98285747 1.4484384 -2.00112 0.2538742 2.249618 -4.277124 2.1578486 1.020319 0.9841412 -1.6346667 -1.3991929 0.17788535 3.9951606 -6.1126184 2.5235717 -1.4073824 -3.7491212 -10.014455 8.13682 2.9439692 5.012686 -3.168769 -5.480617 -2.090921 0.8767553 1.1960078 -2.50454 4.630835 -1.0217845 7.6766915 -2.1346521 -1.510257 -4.500778 -0.33815095 3.564189 -0.0670629 -0.97864443 3.3732839 1.3374423 -4.6964955 -1.7284404 1.7731576 -2.3907619 -8.517336 -1.9585481 5.5639343 1.9840173 -0.9313733 -3.3219373 2.606115 2.7338023 -4.8061647 -0.46754313 -1.9810005 -2.0561578 10.967005 -6.962717 0.7367059 3.754339 4.6110563 6.752409 4.267583 1.1374829 -7.6951423 -2.1837776 8.875534 -12.149285 8.936409 7.4730678 -5.216558 4.107925 2.892428 3.683321 -10.614682 8.016051 12.547507 4.172843 -0.41220233 -6.116192 7.4315777 9.006369 -4.737017 -0.5827199 1.2459625 5.452358 16.137938 -7.567131 -3.4809244 7.6320906 -8.851029 2.016208 9.874893 -2.3404522 -12.254775 3.7536223 -0.8939698 2.4379466 9.299792 3.3624249 9.518186 -7.3680696 -8.959519 -0.7367532 -6.7937202 -2.4504786 6.32444 -2.3587785 17.23109 6.0025935 -7.076277 -2.0959969 2.918841 3.3872597 7.809947 -1.2650906 1.657137 -2.7153175 9.312321 6.114253 -6.280025 -1.9011735 1.0439444 0.4860691 -7.8230963 -0.064045474 2.977644 -0.91115093 -3.987505 -1.8729832 -0.65837425 -0.0052478984 8.154465 -0.33032197 1.0791044 0.99274206 -3.6177394 1.8140928 3.739348 0.59003615 -0.03872212 0.21750414 1.0233202 -7.44551 3.7570813 7.6278205 2.3723493 0.35405648 -0.1344946 -0.83315337 4.0026274 5.0478225 0.0068200678 3.0395188 -2.4887388 -0.36445856 1.4802605 4.960503 -3.3560007 1.4589764 1.8427364 -4.221558 1.3819934 -4.579802 -4.9687166 1.4412341 -6.1529803 -3.362848 0.23060825 1.4264147 2.0724866 1.0186017 0.7574821 6.554532 1.7519763 -0.81581384 -2.9716282 0.2665035 1.9788911 0.00030707289 -5.3360457 -3.4627798 -0.7239946 -3.1093824 -1.8705285 -1.8835697 2.7237945 -0.5966038 2.6941872 -3.1334743 -4.9377303 1.5318557 2.6839166 5.52815 0.37172592 1.0113521 -0.52601826 3.6005843 2.3800473 -8.535312 -1.9705107 -2.7222016 -3.7929533 -4.408928 -2.6751885 1.8464893 -3.1644213 -2.6798778 0.3739428 3.5549064 5.1717176 1.727834 2.333266 -1.3865654 2.087207 6.4168873 12.628247 3.6606534 1.045065 0.74347466 3.7553806 2.3514278 -4.872073 -5.8488264 -1.5141232 4.609041 6.118008 -5.7354918 1.5120987 -2.0215664 8.439976 1.0758501 4.4428005 -1.7430089 11.699977 -2.665627 3.5228631 -9.153895 -0.66884696 -1.3508111 4.6745515 4.552119	1-naphthyl N-acetyl-beta-D-glucosaminide is an N-acetyl-beta-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 1-naphthyl group. It has a role as a chromogenic compound. It is a member of naphthalenes and a N-acetyl-beta-D-glucosaminide. It derives from a 1-naphthol.
11363812	6.278098 5.0888224 -2.9428008 -3.5870824 -9.351932 -3.7796795 -3.2148652 0.75410014 1.0063021 10.158175 10.757149 -10.934559 -1.0940241 15.168213 2.3978279 -1.5107142 16.077145 -2.1931322 -11.798214 4.5842934 -8.1839075 -12.877963 -7.0033484 -3.184443 -10.40053 2.6393573 0.5593726 20.575224 -3.4216557 -8.558791 0.7631846 1.8728062 -0.5896331 9.901678 12.150885 3.6786332 -0.09701392 4.984253 -7.52944 3.7920895 -5.8692007 2.1859667 13.826168 -7.5546536 -6.317138 -2.177042 4.0315 -1.2075427 -3.3775704 5.5777173 6.573913 -3.8385768 5.027529 2.0919564 2.7310526 12.595851 1.6403297 7.028013 -0.3723153 -2.2525592 7.9253545 -10.945961 -1.066001 14.370129 -3.9297729 -2.7794724 6.273768 5.216087 2.858852 -2.504405 -5.331841 3.469901 -9.433037 -1.2499609 5.980862 -4.2656283 -0.045746803 12.11985 6.245435 6.4200068 -4.747097 -2.237775 -0.8652584 10.356951 4.2744603 -7.8345737 3.8911998 -3.320215 16.849455 -5.0155716 4.3679433 -4.349127 -4.001558 2.6619754 -1.0758032 10.319305 -0.80329114 5.261133 -6.891094 -0.921626 1.5332191 -11.236627 -6.744917 -0.739366 4.1004744 4.800329 -11.0357485 -5.959749 -3.457092 12.0077 -11.297585 2.0399635 -1.2341717 -3.9596088 5.2945747 -4.583551 -1.0687842 -2.6445754 6.5845013 12.362632 3.100615 5.4046397 -4.6830482 -3.6001935 7.957315 -12.423142 11.747282 7.2726164 -4.27341 11.88816 5.316027 0.31786388 -12.419102 0.7346801 10.788729 3.6573534 3.0111876 6.9633827 15.06098 7.080561 -11.455627 -0.857564 1.3778967 9.412216 3.3143225 -12.433029 -9.834888 5.330459 -4.6470866 -0.16333707 -6.774516 -7.0156417 -12.8259535 6.069815 4.837196 -2.4857147 5.271778 6.4249434 9.354262 -4.555665 -3.4375143 4.6787357 -8.118105 -7.961248 -14.430866 -0.47546825 10.766882 3.81423 -5.506615 -4.1145115 1.024222 9.332266 -0.6854275 1.5898762 -3.9773343 -6.2126255 2.0925822 11.751125 -5.741244 -0.47219068 0.5466175 2.4203906 -10.068225 0.7480142 7.9135857 1.7054559 -6.9468 5.2434545 3.3765242 4.193888 9.484459 8.649599 7.5319147 -9.929805 5.6290836 3.3200507 9.46221 -2.1236773 1.4936659 2.1098242 1.3034934 1.6620251 7.9215307 9.5218525 2.1724668 5.5173025 6.713653 -2.8463316 4.7167106 5.8614063 3.2179086 0.3834057 -6.7161813 -5.999762 5.160005 1.900402 -0.9660371 -2.689161 3.7910743 4.8044653 6.428255 -6.0263267 -6.6683197 1.0376978 -5.255735 -10.037237 -2.5611796 3.9285495 -0.23668957 6.3794117 0.2905258 2.3535886 3.2103248 -5.253694 3.8699753 2.3154967 5.884481 -0.7391925 -1.6393979 -13.031882 -6.0027204 0.97067416 -5.9476876 1.5847073 -6.0393715 -1.0214361 -0.5333264 6.0784836 -5.143713 -5.0691085 4.2300844 5.748569 -1.6306498 3.0021107 -3.9278097 7.614091 7.3843837 -3.646364 3.3854485 1.5624094 -8.261362 1.8542342 -6.793341 1.4805572 -5.6220818 -4.873885 4.4214387 -1.8494626 6.9872518 -4.313545 1.0289867 -2.5104864 -3.6972075 13.562037 10.166184 -1.8111966 -4.183349 2.2486556 -4.4885716 -9.340953 -16.702244 -3.038747 -3.1059098 1.3254687 3.388914 -7.7020826 -13.427309 0.114052504 13.849827 6.099777 8.866589 -1.4748383 17.286745 0.2691797 -7.5670795 -17.05732 1.3458594 -0.24373093 3.376511 7.4548273	Fomitopinic acid A is a tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 24 and 25 , a carboxylic acid at position 21 and an oxo grouo at position 3 (the 24S stereoisomer). Isolated from the fruit bodies of Fomitopsis pinicola, it exhibits antiinflammatory activity against cylooxygenase-1 (COX-1) and cylooxygenase-2 (COX-2). It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a tetracyclic triterpenoid, an oxo monocarboxylic acid and a diol. It derives from a hydride of a lanostane.
94141	3.7243142 5.3863854 -4.2576523 -0.14147545 -4.8435216 -5.5040007 -4.7395377 -2.2539277 3.3027456 6.8745394 6.2814097 -4.957637 -1.6283941 12.710344 2.5798085 2.1939607 10.548468 -1.9129876 -8.808004 6.7393517 -5.229279 -8.689645 -7.9310527 0.7552327 -6.092305 1.0693961 -1.3244069 12.142454 0.9668357 -4.535414 0.022573352 0.72104096 0.17362729 5.2664623 8.766647 0.7654806 -1.8077157 3.3007596 -3.8839056 -0.09436815 -5.6583724 3.2015378 9.9101305 -2.1647198 -0.03789863 -3.5147545 2.9367929 -2.5021114 -3.5425937 4.587773 5.297196 -4.285536 4.1492147 -0.21479774 2.2968378 6.512166 -0.3073168 5.0309687 -2.1039095 0.7898542 5.1826205 -3.268787 -4.828455 6.540252 -3.0401378 -1.8445271 2.5925007 5.7390413 0.84540814 -3.6858356 -3.2747226 1.73579 -3.7679856 -1.1957365 6.552681 -5.5468373 -2.1201513 9.438639 5.362015 5.0385666 -2.209947 -3.6652846 -0.8018725 6.69239 1.9144174 -5.617881 3.3573935 -3.631809 11.863422 -5.7554092 4.044901 -1.803352 -3.533504 1.6771574 -3.7619686 6.004503 -0.7680453 0.63023674 -4.424713 -2.571719 -0.71516174 -10.031625 -8.427223 -0.67748386 7.020319 2.8390863 -5.731381 -8.228245 -5.195502 7.52747 -9.134049 1.7664447 4.534733 -0.63763237 7.606269 -4.549926 -0.9239876 -1.754637 4.911085 5.7943487 2.0422797 2.4024816 -4.9485846 -3.9939291 8.960945 -9.557875 8.163633 4.393964 -3.9063125 9.516016 3.7220297 2.5039124 -9.14457 1.3650663 9.38452 4.2075906 5.6442823 3.4682186 6.615402 8.7673435 -5.3298287 0.28617442 -0.18070486 5.335699 0.3450349 -2.1460228 -6.5036263 4.1302366 -2.9049964 -0.6440805 -2.5514739 -2.3955138 -7.259947 1.0299987 2.6491547 -1.9431264 6.3458147 2.1923347 4.169184 -4.02299 -4.274782 2.366366 -8.041861 -2.379573 -8.828567 -2.775073 7.3593583 0.9825061 -5.5869703 -3.1985664 -0.20961057 2.731986 2.0702064 1.0567267 -1.6744275 -3.2561216 -0.4071282 6.577983 -1.2633032 5.1836057 -1.8128242 5.4247265 -8.487993 -1.1153947 4.2112765 -0.6478287 -3.4205275 2.0035832 1.4433235 1.3125602 7.5316563 4.81232 6.7886443 -5.2600756 1.0782655 2.2006824 7.4699855 -0.57542896 0.34589565 1.379265 3.198468 -1.9694116 5.3692436 5.8386326 5.3888326 6.718978 3.1416218 -1.9226384 1.5086126 5.1456814 0.09805383 0.72361475 -2.912256 -3.835112 3.8347516 2.0576758 0.54430324 -4.002763 -2.3838334 1.7067055 4.788718 -6.871297 -3.3197262 1.4345421 -0.3396221 -7.2510514 0.063090615 0.3411968 1.2933704 1.0239705 0.7383352 -0.14380556 5.56532 -2.2602549 0.5828586 3.0913036 3.426834 0.14389326 -0.47037494 -7.867708 -5.4141994 -2.7163477 -5.351221 3.235757 -5.4926367 -2.6358995 2.0956144 4.831044 -1.058697 -4.3146687 3.0407906 1.2115313 -2.7937512 1.3930248 -1.285518 5.895308 5.2662325 -2.3524082 2.468597 1.370331 -7.189452 1.2681525 -4.852896 1.8376198 -7.124681 -5.539389 1.5220109 -1.9169648 4.1012497 -0.629792 -0.1379951 -0.033691853 -3.5990944 8.017566 6.7186623 -1.4277917 -1.1720328 -1.5109477 -2.3729906 -7.434916 -9.246766 -5.195491 -0.09829232 2.370025 0.69423056 -7.2866297 -9.025703 -0.37844452 7.829804 2.915324 -0.08296859 -2.8491666 11.128761 1.5641456 -2.3331103 -8.317513 3.5389626 -2.9012535 0.06729236 4.7251925	11beta-hydroxyandrost-4-ene-3,17-dione is an 11beta-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid and an androstanoid. It has a role as a human metabolite and a mouse metabolite.
16216920	2.9545522 2.980717 1.3052962 -0.20349501 -0.61990696 -2.0302787 0.6172732 2.3707752 1.1236899 2.151064 3.5425682 -1.6385915 -1.4366661 0.70167756 -0.34547812 -2.6118195 -0.6967673 -0.17492811 -1.7561891 1.3654064 -3.6298084 -1.800393 -2.697068 0.21867935 -2.200535 0.60809535 -0.73817194 0.05812916 -1.5308288 -1.3099512 -1.795643 -1.2091132 0.6495306 0.6992475 2.0558467 1.0042769 0.69285136 1.5851238 -0.83650446 2.1319575 -2.5583987 -0.725255 -1.262202 -1.1395366 -0.47197807 2.8850026 2.6544209 -2.1710274 -2.522606 -2.677764 4.414034 -1.4523203 2.7513385 1.365127 3.1212676 -0.17573534 0.16546863 -1.1560416 -3.0057826 -0.57887536 2.7673132 -1.3860298 -0.13645479 -0.19804163 1.0274513 0.89624715 1.3968407 1.4553008 0.23090568 -1.3683094 0.8463572 -0.059366405 -3.3549242 -0.6040667 -0.22195742 -1.0584888 -1.9137973 -0.84085315 1.6105092 0.28335166 -0.0025490522 -2.929368 -2.1494195 -1.4972148 -0.8728912 -0.8242096 2.6177604 3.0725074 1.0419466 1.3276855 -0.64883155 0.064437 -0.2903123 -0.9160253 -3.1328897 1.7653937 4.3206344 -0.373973 1.325014 0.44390067 2.6182504 0.6276388 -2.2643151 -0.4701863 -2.3426158 -1.8006736 0.19094309 -0.13388976 2.7855182 1.1950004 -3.3767285 -0.37793133 0.9315442 0.8929305 3.3190997 2.3148499 -0.6429118 -3.9623702 1.1437937 0.07749971 4.255513 -1.5637659 -5.109853 -0.032670945 0.06804229 -1.542643 2.291068 2.2300947 0.5606984 1.8186504 0.7950981 0.32904768 -1.3140911 0.3890944 1.7599065 0.7282248 4.5517197 -0.5576306 2.3250406 0.19981028 0.46548706 0.012878146 -0.8232534 1.275159 2.6740987 -1.5336697 0.8848638 3.3414307 0.22338334 0.10232506 1.8417723 0.50045943 -3.6387486 -2.346668 0.7816627 1.6271373 1.9868541 1.7984368 0.6359507 1.326556 0.04274803 1.8958423 -2.695644 -0.3774753 1.450144 -2.7676034 1.5117893 0.5223499 -3.1188307 0.24209303 1.8629745 1.8277267 0.7905121 -0.72231334 -0.23183063 -1.0180013 2.9837546 1.8112054 4.3023686 -0.6499857 -0.89255375 1.0213895 -1.3925793 -2.4347475 -1.1221588 -0.9584638 -0.49232262 0.60555696 2.3856869 0.19421138 0.93545896 4.1143384 0.5867834 0.92650574 -3.5233068 0.14719936 1.9958789 -0.9200045 -2.1404605 -0.22551157 -3.778797 -2.0214972 2.5481074 3.7524874 1.1874522 1.2582014 0.6373389 1.039402 3.5191443 3.288875 -1.4267461 0.18376605 -0.83818024 0.5229879 -1.1794047 -1.6099899 0.080675766 1.1686074 2.8489633 0.7938264 -1.3563149 -2.2680733 -1.1385648 1.917627 -0.75038177 -3.4005375 0.9375385 -1.5487396 0.117861 -1.1586523 -0.068139136 2.8656533 0.44681638 1.1844192 0.8659286 -0.69700605 2.1825755 -2.0616882 1.047947 -0.3181302 2.0377204 -0.940051 -1.2057495 -1.3479669 2.5629659 -0.034689467 0.63833445 1.9060491 0.58868164 -0.5242083 0.6844594 0.27943602 0.9831496 0.76924115 0.12469349 0.9853556 -0.12138953 -1.7553307 0.9752951 0.3298301 1.3599318 0.36749634 1.5524328 -0.30174276 1.3512942 -0.8104905 -0.42436463 -0.15630099 1.347593 -0.27217677 1.1371716 2.0938618 3.2256298 -0.5312692 2.748795 0.66951114 2.5170462 -2.7040038 -0.5448818 1.1483032 1.7610155 -2.8609405 -3.2472026 -0.28339648 2.5430162 -2.7255027 0.3723088 -1.3979294 -0.799534 0.3031354 3.411198 0.08309336 1.0074415 -2.2913465 0.451431 -1.2999712 -2.5484478 2.4179597 2.4550214 0.2911505	Ammonium magnesium phosphate monohydrate is a hydrate that is the monohydrate of ammonium magnesium phosphate. A constituent of urinary calculi. It has a role as a fertilizer. It contains an ammonium magnesium phosphate.
51351702	-5.3788295 34.708153 14.2693 -10.518256 0.8962983 -80.038376 6.9311085 6.6150274 43.219303 23.550922 5.2434573 -26.408756 -30.651909 31.52195 23.437225 -19.082693 23.83663 -29.636145 -103.50092 40.31882 -24.418037 -60.091713 -48.46433 -29.141819 -42.375053 8.069538 11.002187 41.682407 -1.0623834 -28.09104 6.2176647 -5.6047626 12.938648 36.734173 77.15892 4.595371 -17.676117 45.11681 6.5368752 -1.9840682 -37.465534 11.53409 -10.320475 -5.819622 -23.42705 4.513434 -2.2752085 27.602594 -3.6708348 82.09402 37.127 -16.477856 45.1705 14.594035 64.32566 -4.9373198 -17.180899 30.86501 -18.383827 -17.744343 19.348442 -36.08317 6.8962626 36.3695 -25.524176 3.1297545 18.411552 10.029378 6.9628677 -28.179735 7.494243 23.206694 -50.92335 22.647633 -1.6997643 -21.200172 -71.566605 48.803703 -0.5392843 5.7493963 -39.717827 -26.220787 -21.739895 14.146914 20.467798 -8.14385 39.568737 9.391957 39.691822 -17.703852 -5.8788776 1.1779531 9.392619 10.683884 -8.32114 -19.556562 39.78898 9.800618 7.675179 -13.311206 41.861973 1.1990898 -59.087337 -6.823665 26.143866 20.596354 -3.1362371 3.5143807 13.738306 26.812647 -33.636845 24.257822 2.7777722 -8.973963 53.971947 -38.00736 -22.136202 20.922773 45.97566 42.306335 47.590794 16.172796 -42.5913 -7.078162 25.22044 -91.628456 71.96016 41.56766 -48.327644 40.409363 9.077996 11.749838 -55.82349 67.906364 91.31515 14.744069 23.015133 -7.27826 76.76202 59.683933 -39.249752 -0.04842712 11.687717 24.393301 91.75441 -53.181885 -31.440378 68.48568 -63.7216 12.6932535 31.787006 15.566587 -54.039165 20.331549 1.9771105 23.750582 75.79337 54.339745 90.368866 -22.171518 -81.64539 7.964272 -39.80278 -11.576819 26.077843 -12.247117 110.28868 37.94673 -48.437084 1.9926101 36.043118 54.997986 30.431227 -7.9131145 -19.18488 -2.9907327 64.3021 55.208736 -16.041166 -14.686556 -40.40691 10.069423 -43.854897 -0.38094908 15.669642 -9.0888815 9.806903 -30.740517 13.888849 -1.7332214 25.80518 36.746223 12.810964 19.65674 3.1102042 30.827011 13.557486 3.3491445 7.3054457 13.615067 -1.0630391 -5.6146936 28.468058 57.99263 22.177921 -5.8914065 -8.707421 -1.4708568 2.5767581 35.24259 1.9766022 -7.747714 -30.862146 -24.787868 -17.767923 29.248314 -6.040971 2.7185137 30.497766 -25.109756 -12.8511 2.0394058 -8.628862 40.183887 -29.595179 -32.59923 -42.396935 14.065417 17.359371 21.265055 2.4678166 14.309273 5.705131 -0.87282586 -5.0494123 5.343475 49.95107 -9.870008 -57.40354 -31.392044 -13.13721 -1.1690829 0.3137822 -14.194756 32.988712 12.664378 3.1585662 -28.995575 -12.369186 0.53408486 16.236624 11.508741 -20.617554 22.05598 27.068914 30.231585 3.73662 -64.112854 -28.647493 12.254329 -29.031717 -33.95191 5.624366 -5.5113025 13.145616 -10.507271 31.627075 22.50726 40.464622 -11.713842 -1.1899902 1.1652111 9.762792 1.2662263 62.194378 62.125134 -6.9063597 -28.85731 31.400993 23.686043 -4.4225974 -4.9936094 -2.3745818 -1.9591928 44.570713 -36.854923 -22.73958 -19.271807 55.33527 18.513628 25.67317 -18.544903 69.92988 -5.572057 17.615837 -61.311646 -9.644176 -8.088702 34.269054 18.524916	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man7GlcNAc2 branched nonasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
129626616	8.328568 3.9701853 -0.7705358 -2.040087 -3.6119246 -2.6829119 -4.800426 -1.1056118 1.5737104 7.48561 6.8074884 -4.137067 -1.3826774 9.500047 1.1004564 2.0601056 10.672635 -1.5316982 -6.1926894 6.286901 -5.2070475 -5.513188 -8.4859495 -0.081708334 -8.743087 2.331274 0.78281176 14.863913 -0.6082351 -4.357837 1.7135465 3.6374578 -2.2153919 4.65313 10.707145 -1.910519 -1.2750295 4.5716324 -3.7822292 -0.63978636 -6.3628383 2.3859136 11.73743 0.2279734 0.44906497 -1.8806612 2.8779829 -2.6828887 -2.7779832 4.1403403 4.5760565 -4.919623 3.4394455 -2.8944957 1.7570488 7.0990734 0.10936633 7.365757 -2.4106905 0.8830395 6.568731 -6.348808 -3.3084712 11.038452 -2.890164 -3.0656412 0.4450497 3.2833219 3.524083 -4.2450423 -5.3634996 1.8569201 -3.2438061 -0.21477371 4.9004154 -4.9180803 -1.2691116 9.71363 2.966837 4.158062 -4.241474 -2.3889081 -0.1798037 7.447509 2.4528053 -7.658989 4.174984 -4.395218 11.4781275 -4.9357734 5.3886085 -1.9164623 -3.946474 2.9541035 -2.675618 5.0189495 -3.0594099 -0.5663741 -3.516721 -1.692608 0.9443344 -9.153694 -7.670912 0.8653262 5.5927854 4.851862 -7.986125 -8.704123 -6.3505597 8.5678215 -7.5551805 3.0239782 6.992642 0.45387056 7.1964197 -5.4432425 -0.5445795 -1.1990417 4.9001765 6.109728 1.7988703 3.610532 -3.7250423 -3.134131 7.4645133 -10.362244 8.35221 2.3780386 -3.6886737 7.728313 2.095291 1.6584516 -9.455707 3.0522506 6.2635555 2.2151253 6.0558248 3.8580232 5.943535 6.049735 -5.215316 0.97226566 1.8775531 4.09603 -0.8164895 -2.775608 -5.799605 6.5325274 -2.862001 1.3145828 -4.0058875 -0.03964799 -3.2619114 0.9828682 4.585402 -0.80476236 4.081138 4.3831687 5.773904 -2.50818 -6.825687 0.48967373 -7.5148067 -2.8862453 -11.995615 -2.2562869 8.09169 2.2472596 -3.5660796 -2.5550256 -1.2726526 2.3052447 0.5683814 0.65869814 -2.9793444 -1.2218716 -1.0939114 7.093667 -1.9634732 3.5647585 -2.8272095 6.061597 -5.987881 0.67044556 4.736517 -0.099424474 -0.22906719 -1.9350533 1.9793553 2.3525991 6.7101955 6.200261 5.0828342 -6.3179874 2.3565307 3.060204 4.864655 -0.45982122 2.7056618 4.171897 4.421737 2.5962212 5.4208574 5.7571836 6.536052 6.025272 2.610996 0.20058116 -0.037699886 6.239469 0.2652653 -3.016388 -6.050598 -5.6444497 1.8975623 2.6458879 1.817152 -5.9430766 -1.577267 1.8782443 5.5997567 -5.312156 -3.0946321 -0.6017697 2.5109184 -7.1992393 -4.2660065 0.36536437 0.26316226 6.5924463 -1.7503333 -2.6054473 5.5319233 -0.3235293 1.5078342 4.261894 3.4006515 1.2364345 -0.83862203 -7.920173 -5.221773 -2.2679045 -3.6397614 2.1211298 -6.573894 -0.88704234 -0.85034597 5.2949615 -2.3142943 -4.8711386 2.0791059 1.084721 -0.56178606 2.0026631 0.3675798 7.861236 5.003225 -4.811309 0.9398741 1.1592888 -6.864421 3.1545413 -4.276501 -0.7769507 -5.367679 -5.268724 0.49525154 -3.8457484 5.781409 0.0138622895 -2.6575394 -0.7085714 -4.235324 5.307348 8.01669 -2.236005 -2.9011242 -3.8450856 -3.2531836 -7.3802443 -7.8682213 -5.452818 -0.55389 0.6852117 -0.93059784 -7.9291124 -10.994379 -2.80802 8.942003 3.3807418 0.9523507 -2.2934213 11.080383 1.0498254 -2.9511485 -9.299458 0.74464774 -2.9138842 1.2556623 5.1155586	Androstan-3-yl hydroperoxide is an androstanoid that is androstane carrying a hyroperoxy substituent at position 3. It is a peroxol and an androstanoid.
1112	-0.64033943 1.6019295 -0.8020351 -0.75267714 -1.2456882 -2.0051625 -0.14556764 1.7810369 -1.3102634 1.8961492 1.1441326 -1.604671 0.6142138 0.45351082 -0.09897688 -1.6035262 2.0784633 0.738576 -3.2665067 0.9328684 -0.75280213 -1.5400388 -0.89402294 -2.025478 -1.0975436 0.7383566 0.8681108 2.7330976 -1.1383855 -2.395015 -1.0912224 -1.2244768 0.5875941 2.5980031 2.2813904 2.6645732 0.16704142 2.4364622 0.19020216 2.1862004 -0.60315716 -0.6981901 0.12513551 -0.53614116 -2.8906045 1.5596371 0.6512693 0.29932758 -1.0300561 1.2586018 1.5088452 0.5066224 1.8271003 1.5580115 0.68000114 -0.088192865 -0.8438021 -0.52910525 -0.015692592 -0.83738166 0.35628423 -1.5501045 0.6713102 2.275966 -1.3283169 0.8104534 1.0316046 0.48755127 1.9745846 -1.3932141 1.5612204 1.6173095 -1.472559 0.48262817 -0.6596623 -0.610643 -1.3483639 0.83526516 0.793659 1.2849876 -1.454868 -1.803383 0.075120896 1.5269406 0.26618275 -0.7252523 -0.71338296 0.7836862 1.0782704 -1.0418711 -0.28724474 1.6554787 1.4214334 0.9107459 -0.4112193 -0.30344236 0.3251788 -0.8526813 0.10142881 -0.74443215 0.6489589 -0.052015945 -1.8204135 -1.3822111 -1.4478635 0.5085428 -0.9404069 -0.24491839 0.8698993 0.8820536 -1.5426385 -0.3606032 -2.7741778 -0.74293524 -0.7947982 -0.14644967 0.33776653 1.582212 0.21141419 2.3349915 1.4728807 0.6953491 -0.25532162 -0.796385 0.5467191 -2.8334231 2.2507832 2.1532567 -1.1787509 0.8260693 2.123325 -0.42852327 -1.6201646 0.53745663 1.5279571 -0.4751534 0.4801125 0.05102018 4.515016 1.3637439 -0.7472261 0.07736015 0.17444474 2.2665634 2.1659298 -3.3334444 -1.287251 1.9472303 -2.2263403 0.17437539 0.48884305 -0.67029583 -3.420782 0.126869 0.30704808 0.36099523 2.2432117 1.4298245 3.522469 -0.95319664 -3.9973962 1.8032413 -0.44617483 -1.3569192 1.0274959 -1.3524196 1.9051847 2.0145202 -1.8852295 0.5871651 0.6709676 1.6104766 0.7092596 0.39172348 -0.54099745 -0.2239821 3.1940243 1.2791582 -1.4870197 -1.8040123 1.1294336 -0.9522953 -1.9816504 0.83515805 1.8996047 0.6994166 -1.6236408 0.05590588 0.5349457 0.81656015 2.0211446 2.7192893 0.91723454 -0.6621883 -0.66550344 1.0261211 2.0565248 1.3682812 1.0913639 -0.047229517 -2.41476 -0.14666192 1.0331674 1.5377921 -0.31154692 -0.35215434 0.69195366 0.6953968 1.3250335 0.7521753 -0.13897754 1.4299096 0.9437523 -2.46787 1.8798472 -1.9294286 -1.0623906 -1.3556565 2.1900344 -0.68885684 -0.9660045 2.4839497 -2.035343 2.251908 -2.6838522 0.92185986 -0.91173685 1.3702146 -1.7355251 0.69881356 0.1650576 0.0016120076 -1.2052196 -0.8279106 0.31994092 0.34345222 1.9082791 -1.105686 -1.4513794 -1.1118048 -0.76381534 0.14010206 -0.2350795 -0.18813905 0.2951793 -0.850139 -0.33844694 0.4064327 -1.5143191 1.4004438 2.469701 0.027702782 -0.5791482 1.1116861 0.3774027 -1.1209973 2.743813 -1.411173 -0.6327822 -0.71001595 0.56983465 -2.3050458 -0.75931 -1.0208606 -0.5664841 0.7657642 1.7531251 -0.83004487 1.6976717 -0.89190865 -1.4576734 0.03634219 1.1648645 1.2601467 0.47750634 1.8772856 -0.43916622 -0.27726734 -0.011846602 -1.0284396 -2.8202503 0.9003415 0.026297301 -0.5500637 1.7929432 -0.3343977 0.058406346 -0.588085 2.4521048 1.492357 2.1562212 -0.8071451 1.5840237 -0.58162326 -0.3830355 -0.7675884 0.4772555 -0.0050045326 2.0230832 1.0572151	Succinic semialdehyde is an aldehydic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 4-oxobutanoate.
1566236	-0.85030675 9.565989 -3.7089586 -6.6311827 2.680786 -10.909586 -10.248747 5.6176796 -5.1299834 5.1661506 13.525073 -9.528451 3.8843024 7.700163 6.5438275 -4.827134 -0.4497949 0.8173572 -13.723114 8.470133 -9.805243 -4.445348 -1.8960587 -8.588711 -4.7798886 -1.989989 1.040502 9.487385 -5.8102846 -7.4786415 -1.7819477 -0.96732473 3.5113173 7.436552 2.8054855 8.452596 3.6370766 4.7599835 3.0004637 -0.036691613 -2.2099552 2.1194227 0.99887496 -1.5060899 -4.1133018 -2.9653912 11.897922 -7.899817 -4.5595617 3.6006255 9.8058 1.1862574 5.744988 5.762293 -0.8615202 -1.0112312 -2.5681858 -2.2386696 -6.8862996 -2.633823 1.7314147 1.008902 0.5592636 1.2979965 -4.9674053 4.7430134 2.0378444 1.8896345 0.52093744 1.6636274 2.2091858 0.56343615 -4.4952126 1.2138112 -6.025815 -1.1178974 -10.706071 9.116708 11.346625 10.808067 -0.40605003 -7.0850635 0.6546846 3.6180882 -0.9717825 -2.325274 -3.4442008 -1.4787658 10.751249 -2.205689 -4.877312 -7.9076753 -1.1812036 3.9157417 0.18347415 2.1874635 6.0169168 -4.9815135 -7.1558657 1.9588449 -3.5088491 -3.5190954 -7.642115 -3.3530576 2.0816932 0.7051114 -0.41626865 -9.0609 2.9777951 5.207576 -11.30418 -4.1292224 -6.7017784 -5.149356 5.366139 -3.041501 2.120804 5.0990634 0.902971 10.524988 6.134306 -5.2085795 -6.620176 -5.770901 12.596913 -7.766408 13.184943 6.51271 -1.8915926 4.121864 5.7131147 -3.0637085 -10.21578 6.6255436 7.1021743 1.5832075 -0.23780893 -10.934472 5.6020722 7.867229 0.43212166 -0.003962919 0.2061125 5.2373514 13.032961 -9.672531 -5.471637 8.318259 -8.629489 -0.364771 11.075633 -6.2924647 -9.102365 0.6433312 -0.6677854 -2.9238703 3.591139 0.40438002 2.779079 -8.388882 -2.7695735 -0.091370724 -9.497112 -0.35197008 7.558564 -7.3719625 12.918948 7.569046 -6.2090654 -5.8724174 2.078074 -0.46456274 8.601166 -2.540839 5.7723904 -3.5573788 8.83836 1.3691115 -6.2611465 0.45656657 8.484722 0.32068616 -5.1898594 -1.9059936 4.9540257 3.1922095 -8.704972 4.6862893 -3.1074836 -1.004319 13.593213 0.6518866 1.2065623 -3.7701585 -5.453875 -3.693671 4.7497067 -2.3029828 0.287255 -2.8577652 0.6145082 -12.936933 5.4751616 6.372067 0.07716364 4.262841 1.0667695 -3.1949565 10.312563 6.634962 -4.3045073 10.663199 4.5703077 6.6251106 7.4187274 3.3616712 -2.6507823 3.12884 -4.1442995 -0.657154 3.8739412 -11.084059 -11.709511 -3.375954 -6.6896625 1.0346031 12.519576 -5.24152 4.2220993 -3.5940943 -1.1409583 14.5195 2.394749 -4.5981226 -0.9679198 2.38204 -3.6953828 1.2981226 1.4991024 -0.5760477 2.4432964 -8.338471 -5.0241413 -1.0526752 -0.36503825 -0.2654917 8.710521 -1.0678079 -6.9237313 3.1816216 1.4778268 8.636733 10.711131 -2.5988438 -10.095376 -1.3437314 6.4942546 -6.011806 0.9201671 -9.86821 0.08909644 -4.633604 -4.9768147 7.0969877 -6.7866654 -1.0423886 -1.6658587 4.9059405 2.4355159 6.4836583 1.9006219 -1.1730095 5.7685475 11.314912 14.471299 -8.266386 6.60397 5.776244 3.9562304 -0.6969754 -11.464897 -6.8350687 -5.6626673 10.386243 7.9984527 -4.1517463 6.3391056 -1.7897818 4.715819 -2.4037738 8.253875 0.58707505 6.3429837 -5.393894 3.7499213 -4.3201118 0.11941832 3.6022232 2.4873505 3.337535	Necrosulfonamide is a sulfonamide that is a 3-methoxypyrazin-2-yl derivative of (E)-N-(4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophene-2-yl)acrylamide. Necrosulfonamide specifically blocks necrosis downstream of the activation of RIP3 (the receptor-interacting serine-threonine kinase 3), a key signalling molecule in the programmed necrosis (necroptosis) pathway. It is a sulfonamide, a member of pyrazines and a member of thiophenes.
2761529	0.004668411 2.1920328 -1.292691 -2.1993437 1.9458691 -3.918092 -1.0017211 2.6944213 -2.278098 1.4975595 0.22468406 -4.9509883 -0.93337154 -1.3580463 -2.1096778 -1.3974575 -0.5561316 -0.05320183 -5.135729 1.9091315 -2.654477 -2.993476 -1.6967487 -4.433066 -0.39229423 2.3376071 0.11965105 2.5804281 -1.8032165 -3.090945 0.04736215 -1.2889895 0.43083715 3.137939 2.233986 1.8662646 -2.79229 4.4073153 -0.30016378 3.5130904 -1.6336341 -1.1986582 -0.7770903 0.023824409 -5.38567 0.3267718 -1.5287269 1.9461673 -0.7684235 3.1755862 0.8939827 1.408079 0.9726943 1.945123 0.8235445 -1.5789485 1.9639385 -0.5845302 0.042212352 -3.2178771 -0.9797715 -3.105824 4.183967 4.0902944 -1.1584631 1.4976549 1.4890729 1.3113711 -0.28085023 0.74355996 0.92827666 1.7555219 -3.2362046 1.1236541 -1.6243658 -0.48119652 -0.9096751 2.0135758 0.8953212 2.7878935 -3.9979284 -1.664916 -0.9091854 3.650864 1.9710844 -1.9220027 0.96767336 1.991762 4.285028 -0.7231771 -0.86871356 1.6176783 -0.4159211 1.157606 -0.9594127 0.27838364 -0.46094474 -1.0067227 0.35202095 2.1122546 2.1505067 2.0225747 -1.5770978 -1.587094 -1.5256878 -0.065367185 -0.08437772 0.7638833 0.19819713 2.6508927 -2.4127321 0.10328634 -3.7136166 -0.14926663 1.2065337 -1.8927037 1.5322568 1.9530783 1.4878542 3.5744693 2.2759373 0.9887075 -4.1862564 0.0844367 -0.4274073 -3.2431576 3.672761 4.4577847 -0.8437127 0.88362396 5.177943 -1.2765728 -1.1502695 2.6284122 2.7415442 -1.4562484 -0.52190006 1.223638 7.08241 -0.35523263 -1.6896324 -0.15636653 0.6761786 2.9766247 4.7087426 -5.4549413 -2.6879697 4.8706923 -4.001185 1.3046372 2.1434805 -0.01734753 -2.4716854 1.274353 -1.7091565 2.2665772 4.9296756 3.8466165 4.410979 -0.5071558 -4.0423017 0.16940714 -2.4430428 -2.9812012 1.5136094 -2.3314087 4.9851623 2.519739 -1.1194904 1.1857761 0.12347958 2.5075946 1.5259876 0.22884801 -0.3452903 -1.0908904 6.3388853 2.8269188 -5.11992 -6.0896387 2.057916 -1.2470775 -2.5888712 -0.7517805 4.5211563 2.7993782 -0.958886 -0.5283157 3.00656 3.2135098 4.3605247 4.48337 -0.40986598 -1.4188492 -2.0564978 1.7314603 0.811608 2.7951229 2.0027523 -1.1628953 -3.6181366 -1.5963763 1.723172 1.8769804 0.90903443 -1.8666388 0.7166845 0.73932624 1.3397511 1.214237 -0.18421839 0.8602979 0.7059074 -2.133008 0.9991687 0.15299886 -3.168175 -1.1837895 2.6527867 -0.7289307 -1.0531864 1.8957258 -1.7831439 2.9927251 -7.031943 -0.07273385 -3.1530342 0.95109177 -2.9512558 2.6008873 -0.22541064 1.6537805 -3.358127 -1.5467505 0.8030921 1.7597427 4.551669 0.03741005 -0.912223 -0.21590707 -0.052901972 0.03674456 0.67205346 0.44816625 2.040636 -1.3032808 -0.14091748 -0.9207105 -1.9046903 0.8897643 3.7128012 0.44456738 -1.4383525 1.6039344 -0.42524606 -0.3045075 3.136466 -4.2882733 -0.51409805 -0.57074857 0.6638591 -3.293074 0.17384014 -1.0728369 2.9897883 0.3344874 2.5300355 -0.65792525 2.778286 -1.241597 -2.8035188 0.64009583 1.9986706 0.811086 2.61215 1.948958 -1.2814194 -2.1664827 -0.04904118 -1.3464608 -2.2350774 -1.8232572 0.40745953 -1.1172984 3.5565894 -1.2602243 1.027055 0.7894263 1.7234765 -0.670105 4.565594 -0.94153893 2.572252 -1.538485 -0.11174326 -5.2538724 1.3057548 0.6311833 1.6385226 2.829024	(3S)-3,7-diaminoheptanoic acid is a diamino acid that is heptanoic acid substituted by amino groups at positions 3 and 7 respectively (the 3S stereoisomer). It is a beta-amino acid and a diamino acid. It derives from a heptanoic acid.
181883	-0.87068754 2.9602554 -2.080962 -1.1370146 -0.8927973 -8.060778 -6.522307 1.8536067 -0.4361102 4.1552672 8.146037 -8.397982 -0.42691284 11.175104 8.236023 -1.193742 6.866997 1.3977994 -10.701095 3.1251593 -2.3176541 -9.715626 -3.1574028 -1.563256 0.4545384 1.9691057 -2.4539695 10.24757 -0.65594727 -5.699976 1.8226657 -4.148296 3.668198 4.7019634 1.5931497 2.0357487 0.0015800521 4.462105 -1.9753731 -5.0887475 -4.023189 3.542992 6.4051 -9.022086 3.1425345 -5.418244 6.172501 -4.095371 0.55160445 5.3871913 6.39859 -4.089167 6.6635704 3.3737018 -1.2385515 6.330563 -7.8765855 -0.43266788 -2.7271123 -0.66234744 3.7431784 -3.6983473 -5.62473 5.969857 -1.0290239 -4.03795 3.9781907 4.013503 -1.5268257 1.58994 -1.2448099 -2.3404336 -1.6366552 0.98567915 1.7782041 -3.6077237 -4.2121143 11.856567 7.8411517 6.08965 3.6562576 -2.3854048 0.91499335 3.0494838 1.5799786 -4.3785486 1.4358066 -6.2019925 10.611975 -3.6355977 1.6483433 -4.7875795 -2.673034 -2.4046524 0.8890986 3.8432455 0.5593265 3.5883923 -6.8530097 -1.831312 -1.3050838 -10.616075 -7.5512323 -1.2260542 7.301084 4.3791156 -0.17143689 -7.609044 1.5105599 2.782649 -5.0901318 -0.18756482 -1.4163647 -2.22779 10.120879 -3.7375796 1.183522 -2.6763754 3.6475513 8.617249 3.0794327 0.8182952 -3.8971164 0.3446869 10.569345 -10.996172 6.2733164 5.7682104 -3.3982284 5.0538397 1.2171701 1.0965812 -8.6243305 0.2529407 11.647034 8.368258 -0.781165 -1.9186693 3.3742974 8.406102 -2.9481647 -0.74597836 -0.08714671 3.1070256 7.0980663 -7.5356574 -4.0975485 -1.006239 -7.158254 -0.8583338 4.6408787 -4.53375 -12.976686 2.527612 -1.8277547 0.8507457 5.0542626 -0.16223416 0.44425312 -7.5322194 -1.3704629 0.22331005 -1.1708759 -4.8576365 4.353007 0.08985698 11.831157 4.736242 -6.2953467 -6.9090996 0.19984606 5.448301 5.5355253 -2.4449506 -0.12630437 -2.727318 1.995909 2.2163048 -4.4674044 5.255115 0.80181986 0.77774847 -11.504089 -4.676864 4.4543257 -0.15590087 -9.269973 5.2645307 0.13914834 1.9094758 5.8459854 -2.1441824 -0.8981353 0.4517051 -2.3893318 -2.7932575 8.294171 -1.8246152 0.049116977 1.050358 3.3028214 -7.4734435 1.8415662 5.058552 1.0540801 0.58572125 0.9051071 -3.4797845 3.984596 2.5696135 -1.623227 6.065588 0.37199202 -6.991531 5.4503894 0.72935957 -0.41951972 2.8031607 -2.2670836 -1.77455 6.3910527 -11.073233 -6.4717693 -3.7586775 -3.9107597 -3.993084 4.8279667 -2.6315336 4.5563393 -1.2698364 5.789402 8.953645 6.19581 -3.475954 -1.7938911 0.19287252 -1.812131 1.9015645 -3.3288598 -7.945909 -0.40698192 -6.097438 -9.315469 2.9696407 -2.083355 -4.1071553 2.6348379 1.1271505 -6.565318 -2.888668 3.1443994 8.280149 2.7060215 2.3333387 -3.371496 1.608758 4.6107016 -3.4035423 -0.08329736 -6.91495 -3.106909 -4.7233295 -5.273537 4.0633554 -9.1262865 -1.8353773 -0.5722775 -0.7973798 1.5630487 3.2451992 3.7927232 -5.6186705 -2.0173583 11.655615 10.697241 -4.3306036 3.3175223 9.441441 -0.9633779 -1.835715 -12.96383 -6.212212 -4.8920865 9.792159 5.7319446 -4.954469 -2.591973 0.53089577 10.357728 3.092319 1.6334529 0.7919505 11.080866 -0.27090833 0.68666065 -7.388376 4.708249 -3.9654686 2.6905594 7.3848166	(-)-glyceollin II is a benzofuropyranochromene that is 3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene substituted at positions 7a and 10 by hydroxy groups and at position 3 by a gem-dimethyl group. It has a role as a phytoalexin.
16184	-3.1056356 2.1495483 -0.111389875 -0.7737243 2.5515468 -3.2732153 -3.8998678 1.1859695 -2.0360603 0.6104271 3.2134156 -3.5341504 2.5459993 6.2012544 3.9688766 -0.70181406 2.0058916 1.2254245 -6.6896043 4.3312674 -3.0978656 -2.6786635 -0.29607466 -5.285355 -1.1458806 0.23061675 0.24100262 5.423392 -3.0108213 -2.6460834 -0.53144 -1.0324298 2.1264505 2.7902522 0.83382416 3.7819476 0.5462493 4.000545 -0.9899706 0.35965917 -0.45272002 0.6818319 -0.12092658 -3.058327 -0.011723548 -3.0658329 4.8567796 -1.7756708 1.0215691 3.5841641 3.2862613 -0.011426747 2.9670663 1.9476287 -0.35712278 -2.084004 -0.8334391 -2.7340195 -2.8644233 -1.5857372 -2.6123393 0.3285124 -0.0029343069 1.9540229 -0.13466495 0.019840598 -1.5644138 -0.40957305 0.0196307 1.130773 -0.025978431 2.0416486 -1.3014857 0.70009685 -1.3114216 -0.31018683 -4.080636 3.7312083 3.9084766 6.249357 0.54458946 -1.164698 -0.003827542 1.2394825 -0.8857712 -0.5168701 1.0360677 -2.1286747 5.2582235 -0.94547457 -1.9556004 -0.5913881 0.4742602 1.0910541 1.9054782 0.87380135 0.06478824 0.32423317 -3.1703813 0.35230514 -1.465705 -1.9729991 -4.156338 -2.0487978 2.342988 0.74564874 2.1317263 -5.3883877 0.7618547 3.086831 -1.1368054 -4.4508967 -4.524102 -0.88333267 4.84507 -3.494744 3.9627595 1.006496 0.42668587 4.75765 2.7544565 -0.46862572 -3.4103096 0.15625827 5.3077426 -5.902138 4.0244126 2.5907829 0.15540108 3.9897532 5.5373955 -0.9928334 -5.4700303 2.3115132 5.3629 1.8521568 -2.1063426 -3.396437 3.4864395 6.0367684 -3.8100855 -0.5615182 -0.3961088 2.642375 6.2330475 -5.8101807 -0.91052264 0.9982054 -5.7694025 3.3387327 4.6528983 -0.74868953 -8.420015 1.7733178 -1.3125 -0.046901256 4.229906 0.1177523 2.753855 -5.7327 -2.1825795 0.82829267 -2.312699 -4.0866065 5.815809 -3.1038558 3.9247017 3.9393775 -2.0313108 -1.484324 -1.0171243 0.7170776 3.2628155 -1.534207 2.1840482 -2.4907122 2.4340866 1.6442106 -3.9802153 -2.5477483 6.098243 -0.8858534 -1.8827833 -1.3170213 4.7909913 -1.6624632 -4.24667 2.420558 -0.55996585 0.6466154 5.2774296 -0.22509786 -0.87588924 -0.7975875 -3.0391364 -0.030997932 2.0068703 -0.8564253 -0.24750851 -1.6075863 1.1708332 -6.360882 3.0569015 1.0282593 -1.5272135 0.51871747 -0.3623117 0.45581123 3.688177 2.5438294 -2.0828178 4.970156 1.3448122 -1.5374517 3.9047077 1.0448891 -2.595485 3.0759509 -0.76897454 -2.2555513 1.8796077 -4.1652236 -3.8327785 -1.3360388 -5.693749 -0.16837233 3.2809632 -1.5454669 1.792148 -2.1153114 -0.46161124 4.520207 0.1718818 -2.6785793 -0.8422344 0.08011274 0.1548483 0.2613453 1.579032 0.68380123 2.1207533 -2.3470647 -0.7596483 -1.5592802 0.67573494 -1.6148177 2.2636733 0.12853181 -1.5171918 2.8904927 1.212138 3.1315596 3.0827408 -0.26703316 -4.7713475 -0.81428945 2.4275758 -5.451094 0.91325194 -3.7791865 -0.076676115 -2.3077643 -4.7120056 1.1967905 -4.0400825 0.37257496 0.4172504 0.8899751 1.3688946 1.617726 1.2830424 -1.7135227 0.71360576 5.6368074 7.09387 -3.2465472 3.1467814 2.3902187 1.0320596 -1.4253471 -4.3885465 -5.7027845 -5.504739 4.2990317 4.436791 -3.2285035 3.21547 0.4167605 4.3677053 -1.6357945 2.7513735 1.5924174 5.382831 -2.2770486 1.3249363 -2.1155832 -0.156124 0.40477157 1.4969239 3.7467222	N,O-dimethylserotonin is a tryptamine derivative hahing a methoxy group at position 5 of the indole portion and a methyl substituent on the side-chain nitrogen. It derives from a serotonin.
44224050	-0.16725926 0.8894754 -0.3164352 -1.706333 -0.84027976 -2.890703 -0.14139965 1.4049819 -1.4141871 0.84422153 1.8975065 -3.7987976 0.27164224 -0.3715427 -1.6186526 -1.8132231 -2.0512402 -0.34506255 -3.372449 1.6503167 -3.6398132 -2.487682 -2.6228664 -2.2442741 -1.2076435 1.9647253 -0.071886875 0.45802867 -1.0289943 -2.786749 -0.23297921 -1.9655052 0.86834484 1.7786202 2.1729522 0.45490783 -1.0879169 1.7618204 0.85108066 3.5333006 -1.1994389 -1.1766407 -1.1166964 0.45500806 -2.7737126 1.2222078 -0.18232146 0.34354055 -1.9807334 1.1361084 2.477621 0.14653276 0.120006055 1.4332502 1.6651604 0.10223164 1.3259182 -0.36408627 -1.1157277 -1.0862999 -0.83056396 -1.5030414 2.4788098 2.30095 -1.955486 1.8685033 1.0412273 1.070087 -0.8567363 0.43056896 0.9669109 2.358763 -3.0796976 -1.1918778 -2.1526015 0.15028048 -0.90884167 -1.0692081 -0.60285807 2.0618865 -2.1199093 -1.3418615 -0.9601286 1.576871 1.1034219 -1.3244452 0.60973316 2.1793742 0.33461565 1.0181293 -1.1505308 0.33785573 -1.0891547 0.8966571 -1.4962012 1.0875336 0.95508236 -0.6984922 -1.3757954 0.34640524 2.2989914 0.71039677 -1.0071174 -0.9342404 -1.3094689 -1.6241534 0.7809525 0.27707213 -0.3403239 0.9239754 -0.65435416 -1.3708934 -2.1093233 0.07992288 0.867783 -0.25235105 2.1675525 0.003975844 1.9689517 1.5717311 1.3114016 -0.9720857 -2.4836307 -0.08564169 0.06567271 -1.3130116 3.156164 2.9319057 0.38313198 -0.6142188 3.4718394 -0.10668184 -1.4459922 1.1149827 1.8014586 -0.32484725 0.04198541 -0.06926717 4.046041 -0.9014738 -0.41298258 0.13207331 1.3875906 2.427396 3.349715 -2.7745192 -0.67151797 2.2217224 -1.6466262 0.60820746 0.13626921 0.2174716 -2.909559 -0.25711972 0.23389211 0.5511724 2.5278676 1.5288498 1.1962174 -0.19087341 -1.5241833 0.89141154 -0.7123228 -2.4776871 0.7462562 -3.5461812 2.932462 1.4392515 -0.46525115 0.50801307 -0.8937183 1.3002046 0.3938347 -0.33465338 0.33163595 -1.1629015 4.187179 1.4563491 -1.3596603 -4.469896 2.5022616 -0.33716992 -1.4724962 -0.59844005 2.6309028 0.43066907 -2.0182023 -0.36262488 1.9786984 1.4235761 3.613726 3.4253075 0.56815493 -2.0097115 -2.053007 0.9386255 0.041917674 0.8334147 0.7389623 -1.6748908 -2.4724762 -0.6366883 1.481715 0.74370545 -0.039615076 -0.60908645 1.365318 0.27289537 1.8827038 1.3050566 0.07256485 0.5208849 -0.12163196 0.90041584 1.5193584 1.32983 -2.0244727 0.40711483 1.3177085 0.4349181 -0.4169192 0.6345291 -1.5975045 0.9751676 -4.512188 -0.18372098 -1.6319908 -1.1923845 -2.8898842 1.8952427 -0.8375786 2.7113338 -2.1463556 -1.933066 2.0557568 0.6411491 1.8719144 -0.9024378 0.49199325 -0.3073045 1.6467407 -0.042134687 0.24398722 -0.6534842 0.37103024 -1.4614503 -0.5741753 0.16871479 -1.4678037 0.81537867 1.908612 1.7850254 -0.28452018 2.3455775 -1.1914701 0.8963111 2.2371087 -3.3666127 1.0874072 -0.062459268 0.21031514 -1.8129236 0.082880594 -0.4851631 1.4236504 0.79318297 2.3929865 1.2742245 2.8052285 -1.0129937 -1.5467007 0.8062556 2.210298 1.9203956 2.5382407 -1.07565 1.2388536 0.23722224 -1.2499466 -1.3365813 -1.617727 -1.4473115 -2.0727987 0.057188053 3.0803986 -0.87366754 0.48452133 0.50380486 1.1790875 -0.7392464 5.19898 -0.15276575 1.2439204 -2.2498431 -1.1629196 -2.3593397 -0.9609145 1.3093691 2.3123236 0.47186685	Se-methyl-L-selenocysteinate is an L-alpha-amino acid anion having methylselanylmethyl as the side-chain. It is a conjugate base of a Se-methyl-L-selenocysteine. It is an enantiomer of a Se-methyl-D-selenocysteinate.
49792039	-0.5084792 17.353277 3.8632565 0.8142036 1.5580645 -31.329548 5.7380176 1.3977535 17.94229 5.561641 -0.34664974 -8.922677 -14.030069 14.9266205 6.3045983 -0.48230648 9.304725 -9.706371 -36.13171 18.525476 -10.670484 -22.14898 -15.444035 -5.746438 -16.723349 5.3442087 3.1730213 8.82937 3.0425754 -7.1040015 0.8201941 0.8711708 5.554912 13.387656 27.045574 -0.22285336 -2.7110796 13.090745 2.098278 -0.87873703 -17.852812 5.0227094 -5.9751124 -1.8769716 -9.008733 2.4810526 0.8462296 7.402166 -2.631571 25.68418 13.451319 -3.3704681 13.429197 1.169047 23.618196 -0.27823153 -6.085191 11.980947 -8.193355 -5.0513577 8.406987 -12.043692 4.498721 11.686831 -9.289976 0.8826588 3.9133875 6.6471767 -1.051553 -10.472394 1.5506691 7.951688 -15.930411 7.9583464 2.9424508 -5.840174 -23.344898 16.747816 -0.72597456 3.5041292 -9.367172 -12.556762 -6.6683974 3.0114183 2.8113742 -1.745546 15.907287 3.3556857 10.861726 -5.542029 -1.8898275 -4.1890287 0.73314226 2.649621 -2.6334631 -4.275873 16.860586 2.6174328 3.3153315 -5.58899 14.704468 2.1880343 -20.444424 -1.945492 12.789239 2.4760463 0.77033424 3.8537397 4.9314814 6.363453 -12.839503 6.0298767 5.715445 -1.48294 19.959887 -12.458126 -5.0100307 5.923103 15.134418 9.728774 14.05743 2.8620322 -22.221746 -3.9651718 5.82303 -24.339193 22.093813 12.904661 -18.336763 13.732158 0.7948225 7.2568154 -15.935524 18.951778 33.29726 4.9310412 12.170282 -6.325946 20.708652 19.128012 -8.085948 1.2591072 4.4225745 4.2738075 30.852375 -8.971189 -10.98832 22.508057 -18.361092 4.6026554 17.461372 5.4386883 -17.554249 3.5438697 -1.1749138 10.062747 28.389748 14.375579 25.983774 -8.611018 -22.51487 3.9954927 -14.689687 0.8801679 6.4851894 -5.7738214 40.65371 8.083424 -15.105353 -2.758015 13.438107 17.61834 12.395936 -3.279845 -2.4159687 2.1183872 16.603819 13.980664 -0.48660904 2.7470164 -15.1603365 1.5169674 -13.775201 -0.99007726 3.6935177 -6.0523996 8.926966 -12.603506 2.3610787 -4.2229037 9.989425 10.070317 6.4082046 5.3146915 0.5200463 12.150993 3.8973994 1.254477 -2.6862762 0.5891522 -0.30538768 -2.8352642 10.582244 16.428017 9.323847 2.9509099 -3.3512604 2.013589 4.263879 15.313325 5.5490794 -0.8782218 -11.538879 -1.6311628 -6.9067173 9.805429 -4.0940742 4.4007864 10.646726 -9.054442 -5.6586814 -7.1961155 0.42539975 13.108292 -3.2928915 -17.28374 -13.071631 2.840314 7.801234 1.695903 2.9105406 4.998796 2.1071103 5.6251254 -5.775389 0.11030026 17.315464 -2.486375 -14.906302 -7.7599626 -6.207967 -2.3417165 -2.9528463 -1.2721974 14.646043 1.6978858 -2.280852 -10.056163 -0.4593162 -5.3238673 4.3104887 3.393914 -8.193227 9.585962 10.252916 14.69958 -2.682871 -21.847578 -8.458171 8.278686 -11.216784 -5.931212 3.3595498 0.13880149 5.115177 -4.431166 11.558466 3.4460156 9.826431 -2.775594 0.64874494 4.2660203 2.3401136 -4.8683095 21.608513 21.15755 -3.2934458 -14.653812 8.5211315 7.534478 6.8035073 -8.565503 -1.6209152 -1.7880121 12.129419 -14.089958 -5.484495 -9.215727 12.253504 2.662159 2.6036396 -11.424351 22.547129 -2.7000227 3.6729028 -18.050419 -5.055981 -4.022843 12.940509 5.3910017	Mannose-(1D-myo-inositol 1-phosphate)2 is a phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the M(IP)2Cs), and is a product of their catabolism. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a mannosylinositol phosphorylceramide. It is a conjugate acid of a mannose-(1D-myo-inositol 1-phosphate)2(3-).
5281779	-1.7233136 3.1072469 -2.9235444 -2.4590373 1.0022485 -8.41519 -7.0677295 3.5427015 -0.48135215 1.215783 6.5156035 -8.16445 -0.60982627 10.764708 6.434239 -1.157548 5.943042 1.2235646 -11.834381 4.503044 -3.0869284 -7.1672516 -2.6697667 -4.8557057 1.5364603 -1.4807836 -2.2486582 8.851214 -1.6805469 -2.923865 1.2394013 -1.648229 5.021459 2.560044 1.90367 3.6605124 0.8339328 2.625748 0.24600089 -2.836575 -1.8807105 2.063247 0.9446527 -6.2053905 3.436251 -4.3200617 8.865259 -5.511639 0.5576609 5.8588014 6.8432937 -0.47156402 4.7361083 4.563663 -2.0547526 2.4158611 -7.414048 -5.191681 -4.2908225 -0.57924706 -0.9156953 -3.267726 -3.1412153 2.0684743 -0.8578464 0.53226 2.1518338 2.4215755 -0.99871874 4.697016 1.7181437 -2.348297 0.8915558 1.0215108 -1.7347841 -3.987781 -7.3511796 12.162886 8.672635 6.3816285 1.0236033 -4.5130205 1.6673019 0.27973974 0.13095477 -1.3803045 1.0857382 -4.308386 10.845337 -4.705442 -2.136509 -7.4269433 -1.7433528 -1.3381548 -0.21788421 1.0212798 0.7700109 0.9042012 -4.757981 -0.0014598146 -1.8710139 -8.856671 -8.368422 -3.867767 7.730507 2.7058127 0.008738611 -5.004183 3.4191213 -1.4719305 -4.2937827 -1.119705 -2.5930116 -0.51151764 9.096056 -5.1614733 0.20766525 -1.7546227 3.9914062 8.201309 3.5289216 0.08794462 -4.319964 -1.3278544 8.605202 -7.6524286 5.4251842 6.892421 -3.851055 2.3661187 2.4261777 2.5235596 -7.1197324 1.6128085 10.722793 5.836549 -0.9522245 -4.951199 1.9749386 8.200964 -1.7109629 -2.0549395 -0.9933852 6.31964 8.615025 -5.564087 -0.23564047 -0.007092677 -8.185801 -1.1107057 8.090159 -3.2830036 -13.870835 2.509578 -3.1111603 1.1682836 5.903825 -0.10740362 -0.22676824 -8.510824 -2.8352125 0.53278965 -1.3592819 -4.34535 8.664286 -2.902989 11.453557 4.4162073 -2.1810174 -6.060915 -0.4769225 2.072002 7.0164747 -2.5950854 0.04370249 -1.168606 3.5142472 1.0932175 -4.156367 4.191542 3.957004 -1.5688736 -9.7549515 -3.7744412 3.4514534 -0.9156001 -4.9953628 2.949326 -0.24436241 1.4197559 6.125529 -3.120909 0.23035808 1.4085417 -6.81059 -2.5232544 5.5340586 -1.6786684 -2.049214 -1.3124621 1.5220678 -9.048456 1.7254074 4.343624 0.8115448 0.28585666 -0.82418346 -2.2725132 5.179996 2.2552764 -1.2296453 5.7232666 1.1783302 -1.5179205 4.7302704 2.666725 -0.2151528 2.9216657 -3.793686 -3.7542076 3.0115948 -9.182238 -6.762362 -4.095325 -4.6665645 -1.6035932 8.222192 -3.615332 2.8877797 -5.0721197 3.797485 7.3983893 4.5651493 -1.1215465 -3.7114959 -0.08064918 -3.970935 2.4249413 -0.20016462 -3.661635 0.08809609 -8.65728 -7.9569535 1.129518 2.0084224 -3.321574 4.6076126 0.42254448 -5.044843 1.0464414 2.3977644 6.659797 4.5052032 0.6414102 -4.554663 -0.72030056 3.9689193 -6.0442295 0.2688038 -8.03979 -1.5692487 -6.125794 -4.4008293 5.867962 -8.829597 -0.52211565 -2.977807 1.4011874 0.57422304 6.400393 3.5598946 -3.0411344 0.18616809 9.666862 11.132538 -3.145245 4.124258 5.400158 -0.16094986 -0.7869963 -11.008835 -6.4028735 -5.611594 9.02284 4.7872443 -6.168051 2.2201843 -1.0708271 8.533859 1.6711514 0.61003315 1.5743688 8.1706295 -1.8658122 2.6252677 -6.4081964 2.129476 -2.613955 1.5145831 5.5866065	Irilone is a hydroxyisoflavone that is 6,7-methylenedioxyisoflavone substituted by hydroxy groups at positions 5 and 4'. It has a role as an immunomodulator, an antineoplastic agent and a metabolite. It is a hydroxyisoflavone, an oxacycle and an organic heterotricyclic compound.
86290097	4.421477 7.9752846 2.0262835 -6.1175246 -2.5915987 -7.6515265 -5.802542 1.3846657 -8.833516 7.455265 12.4092045 -6.920353 5.3836365 4.080977 2.5005043 -4.2826486 5.836893 5.994286 -13.245173 4.3027115 -2.302986 -2.6860783 0.06595075 -9.625671 -6.2313204 5.0104127 3.5520797 13.9702425 -6.090102 -6.165159 -1.0633532 -5.1446357 -4.052361 5.7815585 13.002587 7.8055286 -1.3761878 8.443012 0.26910338 5.4832044 1.9975779 -7.265885 -1.2055073 -1.750457 -7.9002624 1.6758525 -0.81434375 1.1901716 -2.3163025 3.3630607 7.731014 5.009899 6.1290016 5.6516 2.0384073 -4.8012943 -1.84408 0.37149227 0.8926393 -5.359152 -0.20993404 -9.041937 -2.1314318 11.6571 3.0662315 -0.62764335 2.094163 0.388234 6.4941106 -9.046762 4.9432197 -0.5431441 -6.282048 2.8499258 -1.223935 2.3948307 -6.7370677 9.511352 3.295995 4.484152 -4.940936 -0.19538943 1.4478416 10.801492 2.535798 -1.3998587 -2.598787 -0.7837621 11.037638 -6.9508305 3.1517868 3.7030654 8.48244 -1.6463045 -1.6997719 0.6268178 0.12070275 0.5073028 2.4485493 2.7086148 4.3510337 0.421177 -6.18653 -2.5706131 -6.826004 6.6821284 -1.3283386 -1.0444562 4.726123 8.536428 -6.316156 0.019118294 -12.231322 -4.6390142 -1.2189143 2.554005 -7.1565013 6.29221 5.9891753 8.925868 14.084129 0.42415157 3.0883336 1.4295396 9.022154 -19.958487 9.58688 11.909877 -4.419004 9.991868 10.281168 -6.7253666 -4.6930804 3.5618076 7.9866366 -5.502197 2.307574 2.0778217 12.225675 4.7303586 -4.5451226 0.77832866 2.7965841 4.5618963 9.643333 -15.161642 -4.516425 8.63076 -7.6152062 -0.88051623 -1.1444651 -1.4627948 -9.962091 3.3892627 -1.2890958 1.8412204 -0.3405614 9.764792 15.213655 -2.9188302 -12.063025 6.6876435 -0.80604124 -6.0095053 8.6654005 0.7191487 4.1176558 11.232008 -4.7031674 5.8889046 1.310723 10.136055 -2.3845353 4.0569367 -1.9680732 2.614624 13.964174 4.5302806 -7.4264116 -6.4865937 2.4392922 2.454692 -6.6998243 -0.61706144 6.865037 3.296954 -6.2214603 -1.2530967 4.6912813 7.1480923 2.5783606 11.90899 2.2786677 -4.0476313 3.3570771 5.890139 8.0076685 3.6605034 6.6839595 2.4594588 -0.32236904 2.4044368 2.96969 0.0797822 4.6255846 -4.395105 0.9955389 -4.448672 3.7692266 -1.9207516 -3.4859695 2.3853307 6.21766 -9.982739 3.5197492 -3.4102075 -0.18938401 -5.8503823 7.0833993 -3.5618134 -2.5199327 9.147787 -4.8281517 4.710617 -15.761978 4.257397 -7.607545 0.358234 -4.537346 5.819993 6.2450953 2.8869462 -0.73345613 -5.92892 3.5543385 -0.7901331 8.9518 -4.4031816 -8.278002 -7.8697367 -3.0973015 -1.1239808 1.9440936 -4.1458173 -0.5472897 5.4427752 -2.2041214 -1.1044341 -4.416493 10.184889 7.8248773 1.6056864 -0.8537796 1.1174675 4.2625256 -4.836142 9.089414 -2.164422 -8.576371 -4.5793176 4.49148 -6.4110503 -3.3724258 -3.575167 3.862863 2.7570934 7.5615854 -3.1302285 8.157045 -3.0573606 -5.6332874 -3.0097485 0.82166034 2.942739 -0.33693364 12.183479 -0.6961152 1.724746 7.6571703 -5.2459173 -8.951781 6.151874 -5.932004 2.089226 8.527309 7.144098 1.7427456 -3.9475071 8.319384 6.446866 6.184433 2.6707697 5.8084188 -1.8029398 2.978818 -1.5830559 1.8914776 1.9697236 2.7663827 3.2738056	8-HPETE methyl ester is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-HPETE with methanol. It is a fatty acid methyl ester and a lipid hydroperoxide. It derives from an icosa-5,9,11,14-tetraenoic acid.
11037341	-2.231723 4.8609595 -5.378655 -1.0770191 2.504081 -4.9193497 -9.149031 3.5759706 -1.9556382 3.779744 9.752467 -8.991042 -1.6255277 9.761044 -0.47454774 -3.8691971 6.7501774 -2.6329987 -12.8413725 8.695026 -11.696414 -0.4338948 -0.012951851 -6.093041 -3.7245355 -1.2249291 2.6369143 4.70783 -1.3500749 -5.118237 -2.8677902 1.322745 2.7102242 10.9082575 0.023830593 3.9457939 8.6424 2.937946 -0.23566297 -2.1816168 -3.3133852 0.035772122 -0.68815416 -2.984501 -7.7748637 -1.550106 7.991975 -6.3285584 0.57286197 1.0217379 6.2533026 4.3237424 5.4191136 2.3598504 -3.2850287 2.524088 -1.2221237 -7.0409822 -7.029909 -5.3403215 5.1812673 0.753993 1.8095328 1.0127077 -3.2664204 2.2900853 2.872673 3.5427992 1.086542 4.4595566 -0.68895245 0.7895874 -3.4110208 -0.22107129 -5.3089495 -3.364415 -2.5980108 4.9407372 13.64007 7.1695585 5.837014 -3.7946913 -1.7509673 5.4221115 1.7014993 -3.9209507 0.2922302 1.9272673 11.822935 -2.7345276 -7.786758 -8.095313 0.68743396 0.82684565 -1.5190773 3.676765 6.7162 -3.5066667 -4.2653656 6.037657 0.36945555 -2.216797 -3.576586 2.1859837 -0.9326087 2.9788435 2.6265767 0.6403473 -1.7949232 7.688146 -8.060111 -0.060005054 -1.4894371 -4.6410327 1.3420476 -3.7547736 -1.7255756 4.631073 0.9211596 7.7567167 7.4006076 -7.0522265 -6.926271 -2.9006097 4.291986 -5.690116 13.686723 6.6265407 0.9492892 7.7781897 9.600985 -4.575422 -12.232028 8.720336 9.806454 2.7374413 2.094586 -4.968826 3.69812 7.22387 -2.2402158 0.824137 3.124597 5.5753803 11.327558 -8.984803 -7.8503113 8.7125025 -6.9832764 1.3297999 5.9795003 -6.8822207 -6.0869856 2.975377 -3.483609 -3.841448 6.173264 4.3567967 1.589249 -5.3464246 -1.4224373 -3.0900931 -9.841895 1.3958577 1.7970417 -8.234217 13.060727 2.385049 -6.7958183 -4.2064314 -1.2594165 -1.35444 13.100829 -0.1175649 7.8546314 -5.4518394 8.707427 3.7776225 -3.1490602 2.2965968 9.67756 3.1385353 -1.4532549 -3.060322 8.023211 0.33544353 -8.07718 5.0107255 3.4408224 3.3680036 14.300354 2.1242988 -0.17623445 -5.4061685 -1.4802471 -2.9077163 2.0214627 -2.1828494 -1.4624476 3.9953427 4.4160695 -6.203423 1.9661337 2.6938715 -1.8875514 4.8633075 -1.7693225 -3.969741 7.430206 5.4238195 -4.549772 8.080558 4.1553426 7.9813232 9.089769 5.55276 -3.4860861 5.000324 -9.649001 -1.3994768 4.460592 -10.97027 -9.3965225 -5.635643 -8.560899 -1.8513802 3.8248396 -4.2906265 3.8596275 -2.123515 3.9131722 14.791983 0.84549785 -3.0159228 -0.6320535 4.8021207 -0.83588225 4.192888 2.2746217 0.029549517 3.1717944 -6.3616467 -5.259115 5.8961773 -1.916755 -0.9450463 10.378134 3.113361 -8.805065 0.615022 4.8885365 9.316719 12.537831 -0.047468334 -10.832512 1.2425206 4.194967 -7.2050047 3.380103 -7.465855 0.12055941 -1.3653849 -5.719482 3.0037732 -6.2139783 -3.7216845 0.9590537 2.9348984 3.8953319 4.247894 5.2958965 -3.4233446 5.1734014 8.943158 15.054736 -7.730408 3.226596 2.6915913 0.28618366 -4.5028515 -9.72549 -2.9130802 -9.139057 6.991917 8.186033 -2.8565474 0.9132403 -4.659694 1.2010165 1.1111586 7.2292304 -0.68816787 9.410329 -6.047592 3.6889017 -9.520079 0.25005555 9.282423 3.1584785 3.8825982	Bencarbazone is a thiocarboxamide that is benzenecarbothioamide substituted by a fluoro, 4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl, and (ethanesulfonyl)nitrilo groups at positions 3,4 and 6, respectively. It is a herbicide used for the post-emergent control of broad-leaved weeds in corn, cereals, and sugar cane. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a sulfonamide, a member of triazoles, a thiocarboxamide and a member of monofluorobenzenes.
21445006	2.225883 3.4252443 1.2086172 -8.952547 3.0334535 -5.262562 -2.1298058 7.8856597 -6.5579314 3.6193264 4.9991984 -9.576368 1.8216385 -5.9541 -2.3932657 -5.855924 -1.8308725 5.854392 -9.758188 -0.14681514 -6.6849775 -5.5921297 -0.17605497 -16.235165 -1.8698324 9.811694 2.255566 8.180636 -7.1359944 -7.0694675 0.6113215 -5.802554 0.28954214 7.6948004 5.904896 7.531638 -5.642351 17.199175 -1.9856422 10.501884 -4.128182 -9.763695 -0.34183255 -1.7779033 -12.214205 -0.2803739 -3.1964307 3.5191941 -1.1833087 7.8191195 7.8380704 4.753269 6.4776435 7.473607 5.528376 -8.123662 2.8536947 -1.6173133 1.4299104 -3.8639252 -1.8087307 -11.599695 2.3267043 13.303715 6.340631 0.7829936 -0.81786877 -1.0522578 3.3037357 -1.7073948 0.08646521 -1.825255 -5.456864 7.053306 -2.509752 -0.5716111 -0.8881924 4.913188 1.0832155 1.5400534 -8.414423 -4.218606 -0.42850795 8.429042 3.3486242 -1.1719457 2.4000828 3.9191055 12.475093 -6.2774577 2.7369218 8.296685 6.1409373 0.591478 1.5928317 -1.5923811 1.9071615 -1.4049981 5.14555 8.45381 5.8704276 5.6327677 -6.1197658 -0.9312558 -9.383742 5.7008133 1.1504803 1.4456699 3.6950696 10.660626 -5.812392 7.030662 -8.838601 -1.5900737 1.447177 -2.0033367 -0.34462637 4.9143233 5.243327 11.25233 12.266046 3.9690812 -8.309548 -1.2251239 3.9378488 -15.203225 7.782294 11.305542 1.6871481 6.9092174 13.29684 -7.571153 -4.181353 5.0782804 7.6338234 -3.1735806 5.0869336 3.2949417 16.747967 -1.0346487 -7.2301803 1.0287669 0.99881554 6.610601 12.45967 -17.314354 -6.435645 12.282067 -9.259647 1.9126029 4.5046225 -0.97004384 -6.7684064 3.5124526 -6.6273017 3.9916596 8.388689 11.729307 16.363878 -0.8891951 -12.55253 2.0993574 -7.19354 -8.479079 8.505096 -0.087970346 7.4637175 10.907295 -6.19001 7.6538944 3.6649258 8.826517 -0.6544877 1.5019629 -2.439823 -1.1555024 15.640022 6.6560845 -15.144346 -15.176201 3.147892 0.7697944 -5.816793 2.8199468 9.10771 6.111869 -3.1790497 0.60409886 5.6258054 10.816959 4.101079 13.694309 -3.4732454 -1.0746564 -2.056857 1.6121004 1.5548468 8.728998 6.491319 0.8599982 -9.325196 -1.6488911 3.832231 5.102313 0.0771427 -9.711484 2.0094895 1.6068192 0.4056798 1.6322151 -4.2648525 -0.35111055 6.334187 -10.691643 2.3013635 -1.404383 -10.565046 -2.8151336 9.429871 -3.718087 -3.6345818 7.946824 -6.8779945 5.83134 -19.836004 2.8134756 -4.916628 1.7767901 -8.726595 8.297121 -1.1667744 1.6907985 -8.57809 -5.6913095 0.5908461 1.5920918 12.32183 1.0695293 -4.281792 2.3323774 -0.16184844 -3.6886349 2.899323 -1.9511172 3.5014963 2.299204 3.7206297 -3.3759887 -5.409113 7.8856907 8.554553 -1.2659256 -2.1425176 2.4210227 0.15883976 -3.4637911 7.9978843 -8.40599 -7.42286 -6.1222444 1.69691 -8.235883 -1.004795 -4.5322647 5.3378325 -0.38859424 1.0925717 -7.283693 9.132307 -4.163566 -6.8456707 -3.6508656 3.4792354 4.2833533 0.8115934 10.331525 -6.1077113 -4.7932158 6.5975294 -5.0949445 -7.176842 -1.0132723 -2.0802832 -3.536648 9.750222 3.9169688 2.0810695 0.2266997 7.749717 4.925272 11.587872 1.1198441 7.0323424 0.7073617 3.1417263 -9.645322 7.427477 -0.62916213 6.5808344 6.828363	N-docosanoylglycine is an N-acylglycine in which the acyl group is specified as docosanoyl. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a N-acylglycine and a fatty amide. It derives from a docosanoic acid. It is a conjugate acid of a N-docosanoylglycinate.
135471108	2.574408 20.398222 -6.3115125 0.9995371 5.00303 -23.680607 -16.932013 9.944248 14.9513035 8.004213 11.438333 -18.16547 -9.269306 27.01797 7.4553103 -6.336528 5.356347 -2.1012454 -34.65895 10.436272 -12.445872 -12.475557 -30.2501 -5.1275573 -14.945765 4.180705 -6.5828533 9.416202 6.892893 -12.757299 10.065154 -1.8253906 9.587126 13.130327 25.90975 -2.6287272 2.596105 10.610216 5.077068 -14.6867895 -12.562859 0.9107523 -0.021851659 0.21641058 -12.576639 -2.8845227 8.187708 0.7278361 -2.692396 9.905605 17.56402 -9.283403 11.012649 11.748396 11.360704 -3.1642964 -4.0797806 -1.9194456 -11.412858 -5.258902 4.686763 -8.691951 3.9783602 12.020097 -10.663982 -3.5278902 5.666729 10.402903 -0.90050244 -2.2970831 2.703105 -2.4089825 -8.900327 -1.0793395 -0.4411151 4.1720433 -13.0699625 11.729531 8.475105 5.3514733 -7.226427 -12.245571 7.057297 12.623494 -6.7886558 -2.2920759 14.353226 0.78115547 7.8603206 -12.118527 -2.024715 -6.5733266 3.505317 -5.42564 -12.34786 -3.4680784 6.7098293 -5.5012336 -1.7493632 -4.206469 5.852965 0.72096634 -21.153234 0.08762391 17.235878 2.8548386 9.93807 4.7371225 1.6418171 7.9458823 -8.875898 0.8381095 1.4978914 -7.5619445 25.878464 -9.298592 -3.0788753 1.8483036 26.21842 15.232853 15.280602 -0.40155774 -26.024994 -4.2246118 16.744743 -17.785109 28.545006 7.928629 -7.9661365 13.516146 -1.9314348 7.638926 -18.544025 14.469409 34.627842 3.771353 12.7961 -1.8761308 19.79972 21.19479 10.629104 -9.270362 14.374535 15.526746 16.572088 1.273442 -7.0159955 25.205242 -25.121836 -4.7346067 14.054447 2.2417574 -24.542973 -1.0648818 -0.4009276 0.19064413 21.471863 11.166138 10.5540905 -10.63814 -9.542523 -3.7182155 -20.225483 -4.7841477 7.560073 -15.261828 34.42662 9.800898 -9.294628 -7.1414843 1.7117989 -4.427679 16.430798 -13.308319 2.9548323 -1.6196514 8.602314 -0.40707985 7.18777 11.311768 -9.566309 -0.30338973 -3.7709942 -6.742945 12.171527 -4.9799795 1.4244487 -8.436317 6.2226896 -10.730094 20.578054 -3.9982932 -6.307755 2.272559 -9.962449 6.675245 -4.0532026 -9.475472 3.810346 -2.505468 6.6521487 -4.8926687 6.2544155 17.788733 9.7511635 2.1359715 6.3494716 -13.574869 11.04168 6.954946 6.05828 5.0759215 -1.4414067 8.311914 -0.58561176 15.115332 8.481178 9.877672 -0.70589197 -9.267046 0.7456207 -31.78408 -8.667392 2.9913204 -7.2780013 -13.192859 -5.0393233 -14.907649 4.7505517 -7.3086762 -3.9644732 4.5264297 2.9513643 9.019973 -0.7874343 0.86916924 10.431791 3.3524742 -3.725126 -4.73386 4.6344156 -20.710531 -17.576494 0.4712842 7.1520953 -3.0121968 9.69673 -7.141813 -7.4487715 -9.193894 18.35201 8.129709 8.288502 9.872354 5.258784 13.439856 3.3957758 -23.228539 -11.404256 -7.201017 -9.304832 -4.784866 -3.5775158 7.580389 -5.9776077 -7.0738907 2.1418176 3.6499043 7.3191214 4.046427 2.020794 5.0392017 7.68297 1.9808757 26.26551 3.2641401 12.580494 -1.4558942 -5.696566 5.9859767 0.7957982 -10.491688 -0.14229952 4.273039 7.6089892 -15.077563 -14.689532 -12.525189 6.1805434 -5.3305783 5.2745323 -2.8653123 20.031643 -8.433231 3.7941682 -15.029541 -0.536854 -4.301257 1.278113 1.052872	C-GMP-AMP is a cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 3',5'-linkages. It is an adenyl ribonucleotide, a cyclic purine dinucleotide and a guanyl ribonucleotide. It is a conjugate acid of a c-GMP-AMP(2-).
86289118	8.86862 17.115976 5.452236 -13.208422 -0.70790386 -13.116898 -11.315421 7.2367315 -16.091362 12.833555 24.665783 -13.662134 6.7028027 -0.9949304 0.6792205 -8.83723 5.5687294 13.922772 -22.90065 2.932934 -6.78828 -4.1549172 0.84330374 -20.532225 -10.961742 12.19265 1.6802174 21.214548 -12.044285 -12.519007 0.40646106 -12.142739 -7.559611 9.398028 24.391811 14.055685 -3.68071 24.073042 -1.6677598 12.400094 -1.4409641 -18.660255 -4.6327806 -7.0783963 -19.675602 4.0466123 -0.8026439 5.145813 -6.040737 9.674568 20.766474 10.146784 15.207297 12.377305 10.025396 -14.17221 -0.98558414 -1.1129346 -2.4143422 -8.316167 -0.53774893 -21.618862 -0.3585984 26.229832 9.562052 3.0791295 3.5499644 -2.080851 12.141576 -14.386388 4.767401 -2.881134 -10.747844 7.4991517 -3.65177 5.2649508 -7.8693624 16.360252 7.2816553 5.41074 -10.115797 -1.452954 2.8150084 18.071447 4.670014 -0.5129658 3.885487 4.5382524 24.742523 -16.726278 5.0442114 8.855385 15.8517685 -5.653182 -4.7665215 -1.52184 4.917379 0.029155752 9.151644 11.333155 11.998874 6.237709 -11.459134 -2.2338433 -20.809822 9.748772 1.657743 -0.24510427 9.742581 18.883547 -10.678942 4.3420706 -21.05345 -6.98336 2.1165783 5.5283794 -13.134928 11.0762615 14.912293 17.294754 29.8222 2.1008759 -4.3709755 0.3166589 17.324472 -38.217823 20.611326 28.575079 -3.3685095 21.488253 22.412592 -15.407474 -10.254376 8.848641 18.677307 -6.4567556 10.907127 2.8694985 26.075405 6.77623 -8.557405 0.04145296 2.9000366 9.655672 22.164694 -32.83687 -7.2974997 24.674423 -17.215488 0.04023841 3.4539118 -0.9371475 -19.80806 2.8528588 -7.5275784 6.5985274 6.2028093 22.057571 31.995483 -5.618636 -22.788898 10.046745 -8.446443 -13.146007 19.24029 1.0173569 9.353412 21.04028 -11.827866 13.897692 6.3627934 17.703064 -1.847313 5.0837326 -2.7222316 1.2164505 28.298368 8.273312 -15.990207 -17.148872 0.84188586 5.969038 -9.982179 0.30145678 14.393703 5.8196216 -5.679985 -0.83139676 10.861295 15.952308 3.688809 26.68449 0.38499993 -2.1622832 1.5707386 6.9404764 10.759866 11.157954 9.186347 5.249309 -9.349784 0.63702375 7.391187 4.8770485 8.03628 -11.163798 2.2738552 -5.119164 5.0768256 0.16100723 -10.140627 1.4151136 13.849125 -19.443533 3.2287085 -4.9016953 -2.6462724 -10.100793 18.753553 -7.0650916 -9.253601 16.870968 -13.899015 9.335485 -36.576843 7.345479 -14.72276 -2.411379 -12.600695 11.89766 8.07998 6.3735867 -6.2209725 -12.828865 5.623576 1.4971201 25.992332 -5.072821 -14.568923 -7.279884 -2.576807 -3.4903722 5.745759 -7.0768776 4.0618377 8.830512 -0.93913835 -0.3144381 -6.599825 22.828674 16.479433 1.0254297 -2.5026321 1.4051757 7.8481507 -8.788312 16.869762 -11.364155 -16.943392 -10.712276 8.960631 -10.323593 -3.884532 -10.204236 10.328722 0.628574 7.3710403 -10.5295105 17.589397 -7.1816716 -11.115454 -4.3708606 3.4314477 3.5702655 0.6011771 28.52001 -4.1022153 -5.549877 17.345152 -8.052237 -10.543084 5.4501314 -9.890434 1.0370114 17.344233 13.768871 4.8176923 -10.656509 13.122461 13.328601 14.602966 5.110759 12.512163 -2.7572978 10.939917 -7.4294147 5.8880205 1.8126289 4.702959 7.992337	1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate.
129626685	5.938486 14.046445 5.1629024 -8.770821 -0.2237221 -10.420436 -7.1791244 5.7347264 -7.8755846 8.799655 15.975618 -8.004478 3.9018939 2.0193257 1.8007892 -5.907774 4.2967105 7.505642 -17.730331 4.6821146 -6.866314 -5.7268534 -2.9912033 -12.324625 -8.845512 6.6931405 3.4684856 15.052275 -8.128644 -8.949514 -0.10248368 -7.506118 -6.035186 6.55301 17.94465 8.890765 -0.80737346 12.886412 -1.157067 4.54167 -0.9289882 -10.298161 -2.8967307 -4.735423 -12.216335 3.8960617 1.2961525 3.4089193 -4.1059046 5.439018 13.583687 5.138087 9.412082 6.143997 5.4897776 -8.848422 -1.2253397 0.49181628 -2.3770957 -7.07991 0.9791825 -11.747674 1.8493207 14.309999 3.4337132 1.7873263 4.2861586 -2.4934375 8.336638 -7.856498 4.275009 1.8643482 -8.758773 3.5892236 -3.3502421 4.3360386 -8.491604 10.765762 4.3039007 5.5257735 -7.0119157 -0.91214705 1.8050286 9.833683 1.5949111 -1.9874518 3.6655831 3.562064 16.166182 -7.21475 3.2042382 3.6640942 8.763113 -3.2839837 -4.7388387 1.1860963 3.1638098 -0.19489618 3.697542 4.2829967 8.430823 4.2485023 -8.34335 -3.8137755 -9.2918825 4.1654453 -0.02409266 -0.19620544 5.919431 10.674095 -8.4660425 -1.4875345 -13.594828 -3.797507 3.6153288 2.7901223 -9.880648 5.608829 8.971393 10.593433 17.881315 1.012176 -3.849901 1.2532501 10.144725 -24.014961 15.094529 17.838379 -3.6073236 12.831325 13.294549 -5.8129706 -7.2917147 6.281578 12.693116 -5.1758175 5.039557 1.4579409 18.557425 5.383974 -4.5586057 -0.063902624 2.705668 7.622924 14.886579 -19.63714 -2.4804487 15.996424 -11.866127 0.18908395 1.8921381 0.72151566 -14.340015 1.7745166 -1.4953558 2.8332405 4.43586 14.884058 19.757927 -3.7423885 -14.437026 6.6579676 -4.6920304 -7.721558 11.93344 -1.4893359 8.137729 10.972652 -8.535854 9.192921 4.1450486 13.69969 -0.6665622 0.65437686 -3.7086983 0.4997641 19.278488 6.5607214 -7.0423603 -11.005312 1.0592308 3.2413568 -8.583564 -0.5649094 7.581332 3.8951867 -2.9006424 -1.2332622 6.673735 8.158779 4.362257 18.591253 0.5850105 -2.8977368 1.0961988 5.816928 7.2836056 4.694618 5.061604 3.1688359 -4.6766167 0.7592207 4.9613533 3.5744426 5.898511 -4.1031594 0.43704998 -4.4932013 4.701557 1.7856208 -4.2192583 0.5647161 5.8992953 -10.139468 -0.09796237 -2.0186868 -1.075363 -4.3719497 12.937741 -4.257486 -4.480547 9.604732 -6.2587433 6.676666 -19.870375 2.3139446 -10.153003 -0.17859745 -5.497736 7.3402886 4.6943808 5.300352 -1.8837062 -6.5475836 5.138163 -2.3970187 13.981607 -4.110098 -9.272511 -6.503111 -1.0546777 -1.1074502 3.6177008 -7.562733 5.4060287 5.162773 -4.3201594 -0.5505634 -4.7200084 13.016404 9.5846 2.0795264 1.2690387 1.6921399 4.667571 -5.759644 9.971011 -8.786428 -8.609481 -4.4706016 6.2736444 -6.4535522 -1.4091082 -6.218305 8.090138 1.6909293 7.418461 -2.9282508 10.806033 -4.8107057 -5.3034844 -0.7205614 1.544691 -0.93824524 5.6723847 17.302109 -1.1767302 -4.8041024 8.4028 -3.4579852 -4.6813126 3.245785 -8.205738 1.1796068 12.53702 5.1143694 1.2177185 -5.698839 9.585778 6.813849 8.877636 2.3988998 7.809356 -4.7844763 5.895654 -5.4248867 -1.0507852 2.6576965 3.8496368 4.77008	2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphoethanolamine.
22216029	3.1572785 0.3762231 -4.564647 1.5829663 -2.8130543 1.1388888 2.2492633 -3.270002 -2.9766252 3.0191967 -0.5787771 0.57024467 2.23328 5.4979215 -1.2712874 -2.6664271 1.6961161 1.0778263 -4.9360423 6.8965034 -1.4325608 -1.8767248 -1.5640723 0.7220804 -6.8718305 0.9400659 -3.9527013 0.7706464 1.7440672 -4.839504 0.32077706 3.0294638 -0.5059225 8.119424 5.849522 -2.5409417 -1.0924169 4.531802 -0.8020025 -1.7254922 -1.5778868 2.813133 1.3507501 0.85762477 -4.165955 -0.21408029 2.7431893 -3.754127 -0.8885246 -3.555561 3.0586424 -2.155936 2.2395666 0.083379224 1.7339469 3.553387 1.4035816 0.014748628 -2.8134751 -3.521052 3.8645594 -3.7931597 2.2215016 10.779857 -2.4075608 0.22325453 0.7929834 2.2416701 0.54790664 -5.503066 -3.2288432 4.1666107 -8.704387 -2.39093 -0.019287802 -1.9414155 -5.1033583 2.6727653 3.337157 0.1609354 -0.14167717 -2.1361928 0.046557907 6.419987 1.4041601 -0.04179807 5.187277 0.46651804 7.962501 -2.21829 -4.3836346 -2.3024378 -2.1855633 0.41969997 -4.9578233 3.622435 3.7758493 -2.551343 3.3927934 0.55303377 6.1878724 -5.72166 -0.20610717 -1.5989095 0.78453493 2.5251377 2.0317342 -2.9268398 -1.7668531 10.896221 -4.581446 3.214574 -6.158552 -3.00106 0.44520545 1.5572186 0.4714886 0.5413581 -1.053257 2.1794043 3.944553 -4.0391054 -1.8138006 1.8935183 3.934532 -12.327648 8.731337 4.2306046 1.1494077 8.033218 3.8543274 -4.5624146 -7.0154257 3.9513242 5.4717236 -1.6037748 3.4869962 -0.25380373 1.3862638 -0.263032 -2.1403275 5.323825 2.2924728 -0.67389166 6.344831 -2.5045109 -4.2742424 7.7119083 -4.4032545 0.8898157 -1.5664619 -2.4506369 0.3208794 3.0309315 -3.8507903 -1.6962358 0.55879295 4.886025 5.082038 -4.2426114 -1.0568511 -1.5048559 -7.704426 2.9300447 -1.212384 -2.0352244 7.6031384 5.8623543 -1.2119623 0.065557666 3.4578621 4.5745516 2.5174289 3.0586152 2.5043523 -2.9565558 7.129231 3.6055045 -3.5428815 -0.23482418 1.2470537 2.2436478 0.6128657 -1.3174496 2.7458208 0.9033631 -4.4518495 2.6841536 2.2077687 -0.008987829 9.341322 2.3333962 0.52040553 -4.509195 3.672182 -0.67213434 1.106705 2.0141032 0.98670787 1.814123 2.2747486 0.92548984 2.3504553 1.3207761 2.160606 -0.32559508 0.6809212 -1.4759519 -0.06940989 2.4838338 1.4364978 1.5772387 2.8884568 2.4531302 5.154652 5.9602222 -2.5391552 3.0219107 -2.30706 1.3192124 2.9823108 -4.4989767 0.8190248 -3.477208 -5.8116446 -4.1933947 -1.1917646 -0.6589521 -0.15695837 -0.101052046 5.0279603 4.752396 0.14181645 -3.4686387 3.1677852 5.4425445 -1.4324 1.4042315 -2.575285 -1.5151186 5.2234077 -2.61257 -0.6542436 1.734817 -4.3371024 -2.3463945 2.835031 -1.9186633 -5.2843857 -1.0874487 0.60778195 2.9854064 3.556349 3.358135 -0.2987347 4.8137875 3.4385347 -1.3623295 0.1727978 -5.120099 -3.0043643 0.6019792 -6.003746 0.21072099 1.8025858 -4.2539277 1.0577161 1.2280505 4.518514 1.2278203 -3.7879052 1.6954095 4.9704766 -0.14851668 3.597906 -5.8803806 -0.5056187 2.7332058 -3.0928545 -3.9337437 -0.23789592 -1.9511356 -4.5941706 3.398961 0.86575687 -0.030460387 0.90631413 -0.09233795 -3.000012 0.32187948 5.159642 -4.3599315 5.229818 -1.1699678 0.51098025 -7.32022 -3.1288154 5.7111535 3.5282383 -1.5843494	Cis-4,5-bis(trimethylsiloxy)-1,2-dithiane is a member of the class of dithianes that is 1,2-dithiane substituted at positions 4 and 5 by trimethylsilyloxy groups. It is a member of dithianes, an organic disulfide and a silyl ether. It derives from a hydride of a 1,2-dithiane.
46906064	-6.299505 22.065504 0.8305651 -37.70152 -2.790446 -39.601913 -10.9870405 13.3314905 -21.101654 8.090196 23.871399 -30.816055 0.92269486 -8.031258 -8.601297 -19.264439 6.465876 -8.555042 -36.54885 22.635708 -43.048767 -23.15919 -5.170063 -37.10595 -18.74697 7.7596054 26.578096 21.186544 -13.72874 -30.674276 -4.0891604 -15.365973 4.736169 36.943153 8.311789 26.708628 9.197919 21.611141 -1.467247 41.05769 -16.154446 -1.308739 -7.530113 -8.844683 -47.527206 -7.325786 9.109453 6.7366734 -11.393712 28.3401 31.558525 20.240177 9.558968 21.334885 21.261438 0.00080378354 21.789877 0.6109327 -6.0566845 -12.021668 5.562953 -17.35631 29.3349 16.618116 -22.558434 19.133236 26.984266 11.871105 7.0152655 5.454745 -0.56893873 30.494284 -31.862589 3.1768565 -20.13126 -5.6012235 -21.322992 -2.6505957 15.733355 25.850971 -25.2926 -24.232027 -14.706822 23.98119 26.387325 -21.52742 0.7854812 21.162392 34.108463 1.8366169 -11.909461 -8.929593 -1.4378803 23.470558 -1.6949973 9.083314 10.805205 -4.3871603 -24.409409 12.905216 12.280432 5.8593755 -17.043482 -21.327248 -3.5939243 -8.304091 -18.518198 2.6300447 -1.9921007 33.75345 -32.588417 -21.861456 -28.493755 3.995952 3.9127562 -14.066509 2.9519506 27.160126 6.5667605 27.385017 19.880672 -9.6784935 -23.37398 -8.314141 21.379425 -36.809547 49.613777 50.438847 -3.8961477 17.812141 48.01805 -0.5219294 -40.134926 34.807777 30.929033 -4.198081 -13.889162 -11.388987 53.60683 0.7524 -7.9023395 -12.607588 11.102109 36.058453 45.154785 -59.341255 -10.608473 23.288473 -32.185673 1.9230466 11.681264 -14.668135 -26.706429 20.639706 -5.756255 -7.76526 33.003 20.701418 33.434177 -20.964039 -41.180267 -0.6140439 -17.704308 -27.222397 8.870084 -30.183891 55.66656 15.535979 -28.058672 -0.7827573 -13.258936 23.06861 20.122164 8.231329 6.070297 -24.372103 57.459446 43.461857 -48.173122 -48.37557 38.805134 -6.7743797 -22.657684 19.6122 32.959946 15.175099 -23.601099 11.581481 19.016556 30.215746 43.958755 29.85138 8.996504 -29.104828 -11.248028 -0.8734472 22.368038 13.9953375 4.184179 -1.9439012 -18.628204 -16.671581 9.889153 27.15862 -10.016472 -9.26915 19.871548 12.604367 26.647606 22.647718 4.5638275 8.455018 7.017617 -3.6982732 22.723343 19.213282 -39.239292 1.832391 10.612201 0.7225256 8.817359 9.474387 -30.388914 6.5161395 -44.13085 4.897056 -4.0874743 16.98032 -25.025711 18.57825 6.7392035 23.412832 -32.550465 -19.269735 12.990461 16.447489 16.64816 3.4571831 -5.49008 3.9665582 16.77756 6.209417 -4.735484 1.6397634 11.395994 -18.754765 5.2341313 -0.7589714 -30.703053 11.892148 37.116596 23.119133 6.2839246 14.32117 -25.85603 1.111187 37.413513 -15.128266 10.954021 -11.188341 5.933035 -25.39425 -12.811355 2.796344 -2.7811928 2.063266 13.138439 15.7669115 29.79965 -16.661863 -2.7240582 -1.1874707 19.757904 25.971323 44.79075 -13.35925 -4.9385986 7.3534765 -12.488438 -6.77818 -35.11306 6.0184994 -8.514182 19.645054 32.651443 0.9041685 1.0331694 -2.4601378 16.897678 -6.355382 50.442562 -3.321968 30.657543 -20.985172 -5.534629 -39.854767 4.7082 9.36601 24.690619 18.355362	Ac-Asp-N(6)-[2,5-bis(trifluoromethyl)benzoyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2,5-bis(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
91825658	2.8511724 4.2033772 -3.985483 -0.42953366 -4.031601 -1.427951 -3.3674688 -0.010298759 -3.1429377 2.5734036 3.672953 -4.2758746 -0.893385 0.52536106 -1.2167697 0.4345539 3.7605784 -1.2705215 -6.0841937 4.3400154 -3.0768054 -2.0303376 -4.607187 -2.1256137 -4.19517 0.70055616 -0.3583366 6.312863 0.39071408 -4.166097 0.24048673 0.42702776 2.2461329 6.9416842 6.506057 0.26814204 -1.317158 1.3091183 2.5471556 1.1187661 -4.7174172 2.3432944 4.0426717 -0.069609106 -3.239088 0.64675236 1.512644 -1.7104516 -3.9595432 2.8143408 3.5539913 -0.82943195 0.1713637 1.6488746 2.5867734 4.75363 -0.44329375 1.8818169 -2.5614767 -2.1240106 3.5169215 -3.0046322 1.8473145 6.65368 -4.475917 3.0205064 2.258722 3.0079157 0.54656327 -0.07982307 0.95197153 4.8041406 -4.163333 -2.1643455 0.31144354 -2.437444 -1.3550367 5.2320056 3.1062534 3.8754365 -4.76701 -3.675668 -2.2863047 6.4352274 3.5803523 -5.8839984 0.26525941 -1.5509003 8.2229805 -2.4145968 0.44417253 -2.5322068 -1.931138 4.3088574 -3.2940423 4.3085437 -0.07936242 -3.5312715 -3.1195414 -0.4817686 4.271302 -3.628088 -5.851289 -1.2071334 2.103755 0.44813496 -3.2675557 -0.6266445 -3.0514352 5.205055 -1.9982481 0.22392035 0.061292633 -0.81372625 3.563986 -3.7220569 1.2661656 2.3739939 2.438368 5.1823683 -1.3250102 -0.3320713 -3.0008035 -0.51392365 0.815585 -2.996287 7.3114595 3.6544557 -1.3232424 3.689295 3.4692922 1.2062228 -9.201153 6.310854 7.1025963 0.0500751 3.3467813 1.1380509 7.6281347 3.006098 0.40359512 0.050054334 0.3823443 3.2918217 3.613385 -5.3368998 -6.319732 8.148806 -1.5974232 1.7505693 -1.7672102 0.26230222 -2.6750674 1.1751862 1.8620526 -0.28932205 6.45458 2.220766 3.1104763 -2.3478696 -4.8222594 -0.9518711 -5.328465 -2.2654278 -3.5569303 -6.0572963 10.096595 4.717391 -3.3834436 -0.9780907 -2.0545423 1.7374561 3.17364 -0.5620609 -0.35564256 -1.3991137 2.1926637 4.02219 -3.0517387 -2.1330833 0.713135 -0.075949885 -5.3603907 0.7464704 3.5669742 1.9422821 -1.4993438 -0.5697254 0.61766255 0.567121 6.758445 5.3632703 4.5677714 -2.7525425 -2.0095682 2.125474 3.6869874 -0.8296156 1.4360278 0.91055703 0.7495228 -1.1505299 2.8259962 5.131078 1.4719181 1.6308877 2.0480716 0.2985764 0.5676742 4.9554296 -0.57413125 0.8647552 0.7807517 -1.0324029 6.3685465 1.571575 -1.727867 -3.7603447 0.142448 3.1163692 3.6908536 -2.1123905 -2.6270242 0.28635034 -2.4083824 -1.6617635 -3.401593 -2.65625 -1.9305474 3.4233289 -1.4546077 0.67939764 -0.059392124 0.94894755 1.6260341 4.289034 1.0808258 0.9808212 -2.253374 -1.8235555 -1.6929697 -2.876386 -2.6861458 2.8071592 -5.162852 -2.5292697 2.466268 1.2450845 -4.6325364 -2.115988 3.4174852 0.6372208 2.2077236 3.5399039 -0.87329745 2.954954 2.6153965 -3.374352 0.9636656 -2.6637845 -3.5887935 0.1821321 -2.5349262 0.11130223 -2.5341966 -2.0178354 1.7889848 -0.4235215 4.8581862 1.1588538 -1.7954454 0.089357845 0.78426105 3.586685 4.506047 -3.825973 -2.7673957 -1.4638327 -2.047176 -2.2285178 -4.564429 -3.0845509 0.059976235 0.18035741 0.87577033 -4.8322253 -1.9595507 -1.1017385 1.4243784 1.0256351 4.575159 -2.9152327 3.5644333 -1.9265599 0.29637474 -5.7885346 0.7531076 -0.0066726357 0.6340064 2.809499	Satraplatin is a platinum coordination entity that consists of a central platunum atom bound to chloro (x2), acetate (x2), amino, and cyclohexylamino groups. Used for treatment of advanced prostate cancer. It has a role as an antineoplastic agent.
11410656	1.2730831 7.902715 -0.5347392 -6.167542 -6.931953 -11.489866 -2.0139565 5.70683 -5.523188 8.334291 7.3999233 -9.457874 4.1594334 -0.37340716 -0.6533105 -3.5173955 7.632086 4.1333537 -18.604988 6.0643487 -7.0626745 -8.986972 -0.5260101 -15.484538 -8.334962 4.6221905 3.6576774 15.998933 -6.455431 -10.541044 -1.2650179 -6.235067 1.4340018 12.217609 12.305104 9.400391 -1.4260606 12.789578 -0.19845617 11.057753 -5.4892025 -3.42841 0.5992092 -3.2666366 -13.234724 0.8163937 1.9555861 2.0335858 -4.310176 8.448837 11.556104 5.243158 7.7014394 7.303969 6.8871994 -1.3009104 -0.6948017 1.141048 1.0799744 -6.107902 1.2367156 -12.948756 1.4110821 16.783957 -1.5158236 3.4666207 6.502255 2.331441 7.6776023 -4.3104773 3.8266616 4.371782 -9.621441 4.1457567 -2.4170902 -1.5783904 -7.462478 9.844725 4.518495 5.538799 -8.985722 -3.699409 1.6950694 11.389753 4.770816 -6.657079 -1.300026 3.9468858 15.100781 -6.642236 2.0304382 1.940736 5.9366403 3.3142853 -3.7431269 1.6287359 2.530297 -2.257738 0.1332917 1.9048111 6.7294784 0.73745275 -9.305471 -4.868068 -5.251962 3.6337392 -5.158474 2.1670763 1.7061355 10.601364 -6.1828856 -0.09395848 -11.332944 -4.4157023 0.7187524 -0.33195478 -3.4975936 8.365097 7.93684 10.703489 9.388507 1.966831 -4.748413 -4.041129 5.5929575 -17.801992 14.514675 16.754461 -5.7438707 9.834529 12.756274 -4.0537825 -11.423585 6.891629 14.296127 -1.6126087 3.7766786 2.8226147 20.184843 3.6092932 -6.4804277 0.7837336 0.46013704 8.846078 16.345947 -20.362906 -7.798028 12.415005 -8.967774 0.48332602 1.5952597 -4.891879 -14.447452 4.9634705 -1.5102109 3.7782164 11.200902 10.81667 16.27727 -3.6672723 -16.712547 4.8293138 -5.216366 -8.561072 3.1705422 -5.2936797 17.29655 14.503964 -9.754234 3.6748655 2.078307 10.84533 4.457872 4.643289 -2.1078434 -1.1644189 19.058865 10.489879 -11.341595 -8.910598 4.0910487 -2.5421891 -11.880705 2.4830413 8.581045 5.330237 -6.8702397 0.57699347 7.1048484 7.529262 7.8836985 15.426717 4.8039637 -3.4015472 1.3764997 5.7676463 9.943243 5.1668396 5.6134963 1.6513457 -8.408824 -0.43184364 4.591362 7.4741464 0.4176557 -5.576313 4.2161427 -3.370618 5.572145 3.3626251 0.61549306 1.9655724 5.5595255 -8.649428 7.445472 -0.5812829 -7.6650963 -5.2097015 11.655176 -2.3671105 -2.582876 6.159734 -9.499642 8.775378 -21.633974 0.5861167 -8.754893 5.4199524 -6.5892997 6.5276356 6.975537 6.343254 -3.882406 -3.3412585 1.584259 1.565365 11.241561 -1.3229913 -9.258354 -5.5151854 -2.998631 -3.1343155 -1.5732782 -0.86167 2.355638 -1.4193774 -0.1925326 -2.2935436 -10.213981 4.0963345 13.28168 3.5891492 -2.811227 5.947943 -0.31223512 -1.8192344 11.416797 -8.639373 -6.1404743 -2.5988593 1.6638265 -8.108634 -3.1851366 -4.822678 0.8183137 0.58124316 6.981941 -5.9572554 9.907468 -4.1633487 -5.1225734 -2.6608813 2.9351032 6.823096 6.6155977 9.418777 -5.553481 -3.9157085 1.8891524 -6.499275 -12.637117 1.9969447 -2.5518317 1.2047707 10.212425 0.49962145 -0.52300495 -4.2324367 9.451977 6.827893 11.756015 -3.7631881 11.476992 -5.7206593 1.0793729 -11.363381 4.69546 -0.22596796 7.4101143 6.7367535	Citrafungin A is a carboxylic ester obtained by the formal condensation of 4-carboxy group of (2R)-2-hydroxy-2-{(3R,5R)-2-oxo-5-[(1E,5Z)-tetradeca-1,5-dien-1-yl]tetrahydrofuran-3-yl}butanedioic acid with the hydroxy group of 3-carboxy-2,3-dideoxy-L-threo-pentaric acid. It is a fungal metabolite that acts as an inhibitor of geranylgeranyltransferase type I(GGTase I) of pathogenic fungal species. It has a role as a metabolite, an antifungal agent and an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is a tetracarboxylic acid, a carboxylic ester and a butan-4-olide. It derives from a pentaric acid.
3080597	1.4082655 6.6400537 -4.3265905 0.13056795 -4.715384 -6.8421903 -6.253722 0.3733284 3.2212262 7.0239563 2.9679723 -2.328584 -1.1738596 9.90037 1.9377105 -0.8801245 8.567288 -1.2317684 -11.294644 3.2346973 -1.6558118 -9.94709 -5.816467 0.75176376 -4.596606 -1.8262098 0.6158449 8.470262 1.3494678 -4.555976 0.90957886 -3.3836813 -1.0661013 4.554384 8.299092 -1.0070629 -0.15461591 4.730513 -1.6465458 -2.6324944 -1.934502 4.964076 6.385323 -5.105756 -1.9885615 -7.8982706 -0.060316086 -0.8442362 0.4938207 5.3017526 7.828261 -3.6649044 6.3079805 1.3716096 3.8743608 2.8713493 -3.1662643 0.5045814 -2.001328 0.1306474 5.120531 -2.1194077 -3.747878 8.318169 -3.322595 0.97407055 5.2958145 5.4960933 2.6036942 -1.7844301 -1.3173236 2.9160614 -5.7383614 0.52267313 2.6703448 -2.4361498 -5.9869905 7.5741563 3.6416762 6.373018 -4.2994733 -1.3353462 2.249938 5.8461757 0.9576694 -4.857241 3.455548 -4.2232714 8.228586 -3.7108316 -0.122465774 1.2030325 -1.0724268 1.770525 -4.395256 1.0687808 2.984476 1.49788 -2.122491 -4.802986 2.0146043 -6.4007277 -7.713305 -1.076916 5.6613655 3.0616245 -1.2564158 -6.256331 -2.085398 2.6000416 -3.9407067 -0.42149788 0.14020233 -1.2920313 6.2985234 -3.6605742 0.07037057 -0.48531786 5.953206 3.9000545 1.4201096 -0.2559018 -3.0723712 -2.8175359 5.7281504 -9.078258 9.1202545 1.4896486 -2.9457905 6.4912863 3.9468393 2.1436698 -7.651133 4.1085973 10.963743 2.4341092 2.8625603 2.6183336 4.6318192 8.268121 -0.5810392 -3.2968209 -2.0052295 3.2780275 5.9539924 -2.9796352 -3.1372502 4.224168 -7.0467477 -1.9345272 1.2733638 -1.7045274 -10.944261 3.0174522 2.3668923 -2.6549668 6.2822733 3.6823537 3.6792376 -4.9276443 -6.0172515 3.1564434 -2.5428877 -3.4532871 -1.7829684 -0.8342093 10.098271 5.3960786 -9.606674 -3.36806 0.42934114 6.2888246 2.5329654 1.7767684 -1.4004221 -3.494916 2.0852463 5.62405 0.77373374 3.6956108 -0.6969714 2.627311 -6.6266537 -2.8130858 1.391863 -3.6610453 -8.120204 2.4896808 3.8934486 0.47425666 5.671055 3.3371875 0.82875365 -0.17806114 0.9851678 0.20807122 7.5732327 0.22662762 1.2036017 4.7721395 -0.18992308 -5.5048003 1.7617072 7.5829406 1.9513998 1.3652276 3.2887414 -3.4234438 4.5202765 3.0468698 1.8568517 1.379371 -0.67156744 -6.2844415 0.1096154 2.4437516 -0.15003884 -1.1836149 1.3069043 -1.4701793 1.1183308 -4.721316 -2.325819 2.1631794 -4.1556315 -4.2584443 -2.41126 -0.66838473 1.0539988 2.0671442 3.8300743 2.9734094 4.8054867 -1.9880778 -0.17100123 2.0082338 4.2503967 -1.2509476 -3.5592742 -6.774317 -2.9717798 -2.1836445 -5.341208 0.122330636 -1.3791881 -3.6557987 0.67112994 0.60522103 -3.897031 -7.076814 4.440453 3.8574347 -3.8577116 2.3481684 2.3892362 4.2743635 4.3522987 -3.8847888 -0.18657279 0.6471712 -4.404775 -0.70362663 -3.3860266 -2.553289 -6.896376 -1.7081654 0.81629896 -1.5750866 2.209775 0.32177562 -0.22698198 -2.4714189 -0.997817 4.889095 3.953435 -1.5747143 0.8758888 2.407507 0.123737186 -2.5202897 -10.56197 -2.7824552 -1.5659355 4.806559 1.0563575 -5.065089 -6.7325244 -0.78056514 5.581389 2.2957604 0.09865078 -1.8203788 11.001568 1.2169383 -1.1774147 -9.7801895 4.559306 -3.6895633 -1.0333239 6.706997	Bigelovin is a sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetoxy group at position 4. Isolated from Inula hupehensis, it exhibits antineoplastic activity. It has a role as an apoptosis inducer, an immunomodulator, an antineoplastic agent and a plant metabolite. It is an acetate ester, an organic heterotricyclic compound, a sesquiterpene lactone, a cyclic ketone and a gamma-lactone.
50906077	-3.5658174 6.5375276 -1.043808 -3.3642924 -0.39965242 -19.4127 -4.7086997 2.233448 8.415581 4.0350366 6.8877735 -11.577627 -6.6388497 19.05823 11.458789 0.9647344 11.214851 -4.6189594 -28.201624 11.808694 -8.130352 -16.30367 -5.2726827 -7.953038 -3.4839227 1.3127569 -0.5863812 12.998079 -1.07545 -4.6020985 2.174171 -2.0816717 7.616701 10.201584 13.134047 2.5689204 -1.9006913 7.3712764 1.2744629 -3.2842937 -9.936685 2.834839 -2.6827617 -6.907612 1.7661808 -2.6784754 9.378984 -1.212666 1.6851603 22.611494 10.67892 -2.9293137 9.08393 3.6340835 7.581655 4.3847075 -11.11255 2.553111 -5.756401 -1.5798753 -0.73115385 -8.900831 -2.1019723 5.445144 -3.7014258 -2.8946311 4.5391583 7.4590697 -2.0920603 -0.9300272 4.22006 -0.28920257 -6.6779323 4.0617175 -1.6304904 -9.782981 -18.265978 19.653078 9.340828 8.787567 -5.327432 -9.621235 -2.10822 1.5450472 3.8191347 -3.2479258 4.497199 -2.671446 15.075491 -7.5082645 -1.6084915 -8.686883 -1.8030624 0.19692937 0.07489298 -0.81116915 5.997559 2.4859028 -4.288595 -3.1438584 6.2512846 -10.271656 -16.350513 -2.1383429 15.037705 4.5856776 -1.9388826 -3.0357587 2.9524703 -0.6901622 -10.694659 2.8251739 1.9975085 -0.9394177 18.859308 -11.413326 -2.2473009 0.5289197 10.732325 12.178324 10.413773 2.7201436 -12.510473 -6.8915696 11.862467 -18.713358 14.143612 10.850995 -15.9012375 6.3816433 0.61047524 4.1484246 -15.96748 8.295307 24.803282 9.797129 1.7908496 -7.052619 11.88398 17.556103 -7.408847 -3.411841 0.45273206 7.9361753 22.13397 -8.600462 -6.08638 10.03937 -15.35404 0.6723432 14.550706 -0.69045156 -20.659832 5.2645335 -5.851138 6.085038 18.41925 6.5474963 9.019055 -12.188949 -13.699846 2.0195467 -5.2457676 -3.8726158 12.691219 -5.0195365 29.251741 9.789579 -8.639351 -7.1709647 4.5012693 10.644979 11.018459 -4.1542616 -0.4695757 0.3042701 10.250162 7.0784006 -5.9235334 5.350259 -3.2878292 -2.5029936 -17.599697 -3.906574 3.9035745 -5.5604744 -2.4200296 -1.9887938 1.5826638 1.0178839 9.191613 2.8672113 2.264561 5.2518353 -7.7513623 3.9396524 4.9101157 -1.7836354 -1.070584 -1.3057877 3.287467 -9.07302 5.631832 12.101652 1.8955892 -1.0955079 -2.697488 -2.2803538 4.8613534 6.755733 -0.554699 4.804954 -5.3645306 -2.7560368 -0.14258908 7.032398 0.006458901 5.9674425 -0.35778475 -8.934044 1.212499 -11.679087 -5.3402762 3.1153848 -7.7420034 -8.648772 1.8519837 -2.467767 5.3338375 -5.343585 6.5320225 10.17568 5.5367866 0.7778683 -7.281066 -0.1510945 4.0469627 1.9403207 -8.197753 -7.68531 -2.204224 -9.7309065 -8.819121 -0.031032138 9.070811 -0.07986836 4.6247416 -4.2328825 -3.797842 -1.419136 3.9836817 8.898458 -0.6876254 6.7464776 0.28414065 5.161904 3.793928 -16.516184 -2.392034 -3.0216663 -5.5483303 -7.8148623 -4.0978603 4.740782 -8.00055 -1.7789664 3.347598 3.1382709 7.144694 6.8353214 5.776668 -3.9305484 -0.81043965 11.799253 18.967234 6.23141 5.101563 1.7177428 5.865287 2.8494494 -9.507903 -9.664265 -3.4184287 7.6550007 11.277431 -11.792461 -2.603568 -4.570661 15.522736 4.992274 0.66888154 -4.0854445 18.527033 -2.9245193 4.409531 -13.919621 2.509296 -7.2997694 6.7429686 5.4974804	6-C-[2'-O-alpha-L-rhamnopyranosyl-(1''->2')]-alpha-L-arabinopyranosylluteolin is a flavone C-glycoside that is luteolin substituted by a 2'-O-alpha-L-rhamnopyranosyl-(1''->2')-alpha-L-arabinopyranosyl residue at position 6. It has been isolated from the leaves and roots of Petrorhagia velutina. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone and a disaccharide derivative. It derives from a luteolin.
6994786	0.40072685 1.4482763 -0.2302782 -2.1375823 -0.83750665 -3.3067482 -1.2579467 1.9493005 -1.0673565 1.6954782 0.969094 -2.3568664 -0.13653938 -2.143495 -1.7377876 -3.4093015 0.6571845 -0.83664155 -2.701196 0.5628697 -2.091269 -2.0882077 -1.733858 -2.341675 -0.2895642 1.6538119 1.4225383 1.848213 -1.1101193 -3.3689013 -1.7210023 -2.7632682 0.6105194 3.1269178 1.2028415 0.3597442 -1.0300297 2.479068 0.9806002 3.9593604 -1.9521599 -0.32205397 0.38401237 -0.7787638 -3.8760293 0.63231605 -0.85051847 0.9450288 -1.5322877 1.2516862 1.6744075 0.36979043 1.492626 2.6721933 1.1429573 0.33393866 1.2040657 -1.616502 -1.0113055 -0.98905164 0.92349577 -1.1158285 0.5698517 0.4961624 -1.5040315 0.7552154 1.9000231 0.5286504 1.0811965 -0.028253123 1.70067 2.3279023 -3.0707214 -1.0936327 -1.9233414 -1.3324178 -1.2345896 -0.489287 0.28349173 2.1431298 -1.0941596 -3.1339886 -2.3462896 1.3671136 1.5223131 -0.18244925 -0.5739457 2.5071757 -0.021969348 0.2194647 -1.3462675 2.0563622 -0.620715 1.5184392 -1.3735179 0.2824036 0.8833442 -0.71041965 -0.8240645 -0.22431308 1.3160757 -0.4831099 -1.7661978 -1.3561281 -1.7462885 -0.2524564 0.2593134 -1.4477041 0.42657223 1.3862929 -0.8596756 0.008985365 -2.2591975 0.3178296 1.01477 -0.0743871 2.2753146 0.043050453 0.48253208 1.7365448 2.008677 -0.96408653 -1.3077791 -0.52884996 -0.3412532 -1.9216688 2.2935545 2.38147 0.81773525 0.7170114 2.9750824 -0.9597138 -1.7067354 1.4767544 1.5169469 0.08140752 0.16889036 0.26054424 5.169959 0.7645906 -0.34515262 -0.8952922 0.043571755 2.603381 2.9364915 -3.1586378 -0.8603913 2.3732305 -1.816603 0.62556607 0.5098041 0.5889096 -2.7459252 -0.76623636 0.041985393 -0.11560721 3.1342268 1.9039557 3.150513 -1.0315604 -4.6846714 0.542641 -0.37862998 -2.4650834 1.1080036 -2.958842 2.612976 1.8372781 -2.5062246 1.0387056 -0.48697585 1.2190682 0.9772109 0.70348775 0.52907276 -1.321717 2.6756241 2.3526669 -0.8765507 -3.2895787 2.3143275 -0.54809064 -1.950997 0.8717936 1.6617296 0.22010398 -2.0460336 0.9386594 0.9078758 2.386978 3.7445219 3.331482 0.21109585 -0.47533104 -3.0850847 0.65722895 1.9588895 2.0996983 0.683036 -0.73039407 -3.2308164 -0.92796206 0.83709323 2.772564 -0.96979666 -1.2239491 1.323984 1.6667725 1.2809393 1.9054044 -0.3329516 0.5076749 0.02434282 -1.5175176 2.501886 -0.6698453 -2.6568542 -1.7390451 1.7430247 0.9001132 0.4551334 0.94920963 -2.6003363 1.9283168 -3.9154584 0.37438238 0.00854449 0.1832276 -2.9560568 0.72162026 -0.3139867 0.39004266 -3.0360708 -1.5149007 1.1208625 1.8363976 3.7064953 -1.2941782 0.21613297 -0.15908635 1.4756775 1.063277 -1.0469817 -0.32566118 0.5048346 -2.234384 0.87745255 1.4046175 -0.68753994 0.54822403 3.310177 -0.05781582 -2.0001893 1.1962651 0.08294715 1.4637706 2.6814325 -1.4936242 -0.18528606 -2.5850642 1.4132415 -2.9778 0.57038796 -0.20351918 0.7850085 1.0961785 0.16863838 0.49526355 2.2435634 -1.6056368 -2.3029125 1.1977328 3.662707 2.4928083 0.81574744 0.98086596 0.45265228 -0.5692892 -1.3787713 -0.8812708 -1.6565878 -0.026514888 -0.058093056 -2.0378573 1.8252666 -0.5953632 0.513211 -0.4570112 1.2614244 -1.185171 4.6763062 0.068732865 1.3331976 -0.48902744 -0.117348984 -2.5391254 0.9948868 0.6258166 2.4070637 2.2539017	Succinamate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of succinamic acid; major species at pH 7.3. It is a conjugate base of a succinamic acid.
71581013	8.156653 24.51471 5.633104 -9.96281 6.2369003 -27.659853 -6.099863 16.61497 -0.53176457 17.947454 22.59898 -17.999489 2.5342398 8.469361 6.615154 -10.244774 11.226139 4.0485306 -40.166523 15.295331 -19.401918 -19.350443 -18.177101 -23.284111 -18.91288 11.1813345 5.770712 25.69721 -10.665453 -18.24103 -0.34722403 -4.278342 1.5261931 18.54019 27.29016 13.179537 3.4063225 26.429358 0.06470236 7.908736 -11.058479 -5.8467684 -6.234086 -9.071402 -25.361744 2.3403897 6.9483256 1.4953951 -4.393203 13.177743 25.684816 3.6741478 17.33107 15.532848 20.010405 -9.528022 1.5482194 -0.52871066 -7.1331387 -15.904002 4.4476357 -19.043077 10.537271 25.26206 -2.8340688 -0.07466223 6.5826254 1.5606735 9.319518 -2.1993337 3.790936 6.236229 -24.001106 11.081802 -1.3115215 5.1953697 -20.501354 15.17786 8.933292 8.137554 -11.54676 -9.40473 0.9609867 16.939058 3.7213044 -3.2696388 11.086235 6.535239 23.708216 -16.783916 -2.8269649 1.3536303 14.066049 2.4180462 -7.663231 -1.7420574 14.490654 -2.7243702 7.8405895 6.197847 13.123042 10.112051 -15.993208 -3.0483427 -7.2561474 1.6605557 1.19653 -0.046406165 11.244666 27.568377 -20.941189 -2.5670085 -20.623785 -5.692392 12.745367 -1.1798761 -7.732819 7.6697516 17.367819 20.463531 27.22238 -0.6969836 -22.764555 -0.5850153 17.357887 -35.125618 34.981976 24.421087 -7.36037 28.468046 20.688335 -5.1482754 -21.234993 22.008045 33.055218 -2.7912292 10.205044 0.6630417 35.847984 19.90193 -3.9215915 -4.949377 6.1942186 20.078777 33.317314 -34.123436 -10.050573 33.078487 -29.710503 3.6809437 15.736931 -0.7214098 -30.32967 5.726995 -10.105031 7.764059 20.51454 26.701742 34.814495 -14.84557 -22.74113 5.259728 -23.51173 -13.789284 15.326866 -10.359799 31.61418 19.537601 -18.72433 2.4435408 7.520183 17.085888 12.523166 -3.6824343 1.0971535 -4.469586 33.549507 11.675196 -8.338237 -8.6997385 2.5180883 -0.98133814 -10.339848 -1.7170423 21.52426 4.2463913 -5.2080255 -5.5232606 5.6209836 3.5806592 16.97633 19.814203 4.1665654 -6.394498 -3.4278967 11.406949 7.308646 0.41816124 1.7374893 -0.30118245 -9.973813 -9.474176 14.393737 15.609456 5.281676 -1.2694597 2.905939 -6.3436933 13.370387 11.755689 1.1639448 6.2362504 6.087615 -4.31255 4.2438045 9.429409 -6.124825 2.7820294 17.584812 -4.7385135 -6.6625648 0.13511826 -13.101145 11.57186 -28.83227 -5.6202393 -11.767049 1.0773299 -2.3910654 1.8827059 3.5787942 13.495138 -8.839264 -9.528924 0.8012265 2.320312 25.515099 -5.980147 -9.854424 -9.09865 4.3223443 -0.6585288 -0.3867697 -6.419594 11.795305 0.89363116 0.26437914 -8.865581 -7.1197677 7.959899 20.99384 8.881589 3.8954155 1.9460598 0.2186028 4.1016135 11.8021 -23.00382 -11.685197 -7.5064936 -0.060428157 -14.055505 -7.223894 -5.636498 8.749052 -2.3741968 13.02423 -0.8230056 14.841043 -9.009933 -4.303392 4.14862 13.383692 0.12647635 19.969223 15.5600815 -5.2738605 -12.563463 5.481248 -1.4833673 -3.9740064 -1.6136484 -10.317909 1.1980449 17.329544 -4.066847 1.8895259 -10.400096 14.381283 -0.048096098 18.308807 -3.1800408 18.271465 -6.4064364 6.16258 -18.713013 1.2600038 9.043166 7.4753795 9.462682	(9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z)-3-oxoicosatrienoic acid It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA(4-).
25203970	-2.0635898 9.764977 5.780763 0.36359102 1.2713976 -25.142185 2.340042 -0.9788823 15.641001 4.5448327 -1.8791751 -7.103972 -12.080434 10.155642 6.1477695 -2.7250433 6.449723 -9.716506 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202888 -12.116835 3.6525247 2.205083 6.6143055 2.3704212 -6.76058 2.215778 -1.1922061 4.412543 10.64826 21.612852 -0.39330232 -5.8618097 11.708778 2.8381042 -0.13676752 -14.919444 3.7696133 -2.411862 1.9644978 -3.5888467 1.0260633 -0.81063986 7.948202 -1.1845601 25.397507 8.108898 -3.349309 11.587837 0.17547329 18.08666 0.9401362 -4.9625025 10.897422 -4.13095 -2.1105661 4.8483095 -9.430394 0.4831769 6.732959 -6.5756145 -1.121744 4.0510726 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708822 6.0016313 1.5792538 -7.4808197 -18.778944 14.542602 -2.480696 2.2716703 -9.036621 -9.181408 -5.766331 2.772937 5.329706 -1.4109303 12.039173 3.2024045 8.492265 -4.877796 -0.8040017 -1.7426518 -0.47096908 2.4569407 -0.786782 -6.379715 10.572631 4.461856 -0.024191007 -4.3860254 10.695211 -0.51425904 -16.574554 -0.29122782 12.221344 5.652648 0.42368227 3.583502 2.7334888 3.986465 -8.208828 7.665515 6.616148 -3.5655181 17.857899 -11.711646 -5.8087354 5.242925 13.029786 9.221865 12.117586 3.396108 -15.278109 -4.6969204 5.992447 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.7951474 4.718785 -12.701147 17.519434 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.9626519 5.6210523 4.1253657 26.9303 -7.1906304 -10.440322 18.550915 -15.252853 3.3031316 12.598663 4.5629306 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.48181 22.842836 -5.5613875 -20.946596 2.0220385 -9.382182 -0.96448976 7.034372 -2.9003053 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.460656 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.6616962 -12.485176 -0.47631437 1.7753136 -5.0790563 5.5634923 -11.128672 3.085444 -2.3031795 8.164759 6.598734 2.4498441 8.263756 0.9709384 10.112076 1.5765296 1.5789735 2.1994355 2.1389039 1.7463208 -1.2668686 6.7114873 15.190016 6.9104986 -1.4055619 -4.076689 0.34784508 -0.34836143 10.170877 3.3217762 -2.3562279 -10.27143 -4.705947 -6.9560127 9.837888 -2.529979 1.1038871 6.3642783 -9.171962 -3.1189177 -3.2493122 0.24292327 11.618442 -4.1640487 -12.765195 -11.9555435 2.1107728 6.83987 3.8187387 1.3634398 2.7606928 4.4620786 3.4438949 -3.9811432 0.82010084 14.689736 -0.3664475 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091955 -1.1593834 11.165529 3.496819 1.2921618 -8.9001465 -2.4786477 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670542 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835398 -7.0151844 3.6926045 -0.10233514 2.2739282 -5.3609967 9.611773 4.8704286 10.340719 -1.1075387 0.85023546 1.7847211 0.47953257 0.2612836 18.720427 18.864527 -0.71344286 -8.496692 8.579224 7.490247 2.3269534 -4.9503946 1.59944 -0.84839857 11.90812 -10.640167 -7.5221286 -6.212194 14.596338 5.002859 3.7617488 -6.51844 21.487717 -1.0365297 5.612374 -16.556736 -2.1216745 -4.942772 9.6094475 4.876828	Beta-D-Galp-(1->6)-beta-D-Galp-(1->4)-D-Glcp is a trisaccharide that is lactose in which the hydroxy group at position 6 of the galactosyl ring has been glycosylated by a beta-D-galactopyranosyl group. It is a trisaccharide, a D-glucoside and a beta-D-galactoside. It derives from a beta-(1->6)-galactobiose and a lactose.
51049607	1.9088278 9.957542 -4.960834 -3.7601063 2.5115795 -4.0977817 -12.876674 5.0810266 -4.258373 4.55333 6.5942135 -10.547454 -1.4136444 13.427315 1.0653466 -1.5219419 5.3307295 0.8207168 -11.282209 6.265709 -7.477235 0.2812757 -6.634628 -5.336564 -4.0517206 0.48566276 -2.222945 8.739997 -0.78245705 -4.455897 2.827615 3.5753455 3.3792455 5.0254617 4.9400473 0.56532574 4.858046 2.2935014 1.102855 -4.125442 -4.4421535 3.1247485 3.5279958 -2.0275874 -4.5679727 -3.0335598 8.222726 -6.1277404 -0.91399354 1.7851725 6.7273235 0.34008604 3.108728 2.9004183 -2.226307 1.6938224 -0.5779089 -4.5569844 -7.073271 -2.098043 1.9034634 -2.88886 0.31327528 3.0338092 -2.4453695 0.7031005 -1.2268262 2.78645 -1.1597214 4.1859846 -1.4567633 2.0757139 -3.0243218 -1.5152774 -1.7903582 -0.24412191 -2.559669 10.231539 9.045363 7.876585 -0.20793487 -4.5285854 2.3420565 4.3179636 -0.3683158 -3.204878 3.8475618 -2.1699333 12.393686 -7.108629 -4.680367 -10.71464 -0.4915364 -0.28019476 -1.6867874 4.3512335 -2.719422 -1.926407 -5.9920774 2.3330514 -2.5841136 -7.2887745 -8.102707 -2.1230602 6.3391576 1.8222477 0.025942959 -2.4289217 -2.2384732 5.722039 -5.092033 -2.2029562 -1.9132615 -3.6869206 11.078144 -7.3790507 3.6028771 2.3383994 5.5926642 8.102815 3.290202 -2.9255323 -9.805447 -0.49581063 9.4129305 -5.6623726 12.211508 5.579903 0.09483581 5.2633934 6.5463576 1.7484119 -11.853943 4.9960613 12.831787 3.2416022 0.56973934 -3.4206433 3.8050587 7.5371246 -0.10271267 -0.89404327 1.6646574 7.231517 6.6819186 -6.3013787 -5.3742347 7.6670456 -9.341993 3.0001142 8.341325 -3.775928 -12.001259 1.8271908 -3.5377614 -2.2626147 6.5344305 3.3604877 2.3388727 -9.068399 -0.3610598 -3.092789 -10.553998 -3.7406833 0.99650806 -7.934044 14.274763 3.1489754 1.2172977 -4.008944 -4.289732 -6.7321086 11.26861 -3.410703 4.6034107 -4.17788 -0.61285675 -1.3832128 -2.8273835 2.6915996 7.801746 -0.80419254 -2.321355 -3.6202853 9.686152 -1.3803537 -4.1591387 1.8155986 -1.9395957 0.057544127 14.095546 -1.9148536 -0.14073637 -4.896593 -5.7686996 -1.4127576 -1.0002973 -4.1189303 -0.5309422 0.2394861 7.3306823 -8.614968 1.8197975 4.096917 2.5024095 6.70131 0.5241827 -3.3780084 8.745874 6.0679035 0.13257974 8.399032 3.903059 7.8934426 6.935869 6.462083 0.3244003 1.4490925 -5.948613 -2.0046322 5.1975665 -18.467386 -7.6464458 -6.1585717 -6.855098 -1.3468169 5.2831106 -7.5476837 3.21755 -2.9399753 -3.8934784 7.2628784 3.5250165 -3.1133254 -1.103578 4.694643 0.3860931 2.8928595 4.701689 -1.6775575 -0.5663095 -10.228517 -8.6291065 2.6925178 -2.1723459 -2.7609842 6.9528766 1.9988301 -5.375295 -0.87891614 5.3982134 6.311533 8.875117 -0.0015417049 -5.156881 4.3881183 5.0408716 -9.103753 0.10070084 -8.952406 -4.9756107 0.035738595 -7.347486 6.999079 -8.631383 -2.5856225 -3.2501144 0.1395416 1.543049 7.1038365 1.8743201 1.589848 2.03874 6.5155454 15.119898 -8.081526 2.9066725 -0.22058485 -3.3343904 -2.4081905 -6.2101936 -9.257919 -2.9136147 5.967556 1.7035122 -6.302362 0.8760287 -4.8138347 2.3715029 -3.1657274 0.98228925 0.783053 7.9831753 -3.7347252 1.6625059 -7.3076267 1.3090639 2.237703 -3.2064042 4.6035285	PF-670462 is a hydrochloride salt resulting from the formal reaction of 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine with 2 mol eq. of hydrogen chloride. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It contains a PF-670462 free base(2+).
2733336	-0.24305502 -0.14959219 0.012100017 0.69290143 -0.9232506 0.33749005 -0.04096222 -0.6880257 -0.4820143 0.6979307 0.7573348 0.021780293 0.97087646 -0.12126269 0.41448057 -0.60609853 -0.1860346 0.16551344 -1.1812365 0.42864415 -0.068489 0.4870773 -0.5177462 0.07569049 -0.6547569 0.17613819 -0.79910207 0.3272487 -0.064224765 -0.90341735 -0.49214226 -0.48448282 0.20000812 0.68460554 0.90462554 -0.54545474 -0.14413074 0.3166319 0.68459237 0.26902133 -0.43678993 -0.76981074 0.084197804 0.2515877 -0.3305856 -0.020930424 0.4035181 -0.35173368 -1.1610641 -0.65737164 1.1907573 -0.39538598 0.4781503 0.38943785 0.2964462 0.54131967 -0.32462406 0.1715336 -0.19738849 -0.30997187 0.11389154 -0.23072387 -0.2120336 0.6882978 -0.06266709 0.4468803 0.00470466 -0.21005553 0.022336558 -0.3499237 0.082549244 0.7762351 -0.9686036 -0.1830321 -0.48762122 0.20547466 -0.30223843 0.01595071 0.07074743 0.55205667 0.14432961 0.18260117 -0.39067954 1.3002009 -0.6587789 -0.7697356 0.17422292 -0.0017514862 0.53575397 0.33822256 0.15815845 -0.75234956 -0.32483625 -0.2586863 -0.5456141 0.49670124 0.637606 -0.49602595 -0.04721864 0.08915366 1.016698 -0.04961507 -0.25855675 0.03831461 -0.1693164 -0.027499095 0.35402095 0.30645818 -0.22267163 0.88629377 -0.26281044 0.5064635 0.2674496 -0.6739991 0.039316624 0.7865906 -0.41598958 -0.68961775 0.07409107 0.14291032 0.15213792 -0.6912271 -0.19800629 0.22144228 -0.31277198 -0.55687994 0.48676118 0.39556903 0.273507 0.24868801 -0.133226 -0.7607205 0.048838183 -0.7349158 0.04356753 -0.60998344 0.6110563 -0.35293925 0.13457368 -0.43557787 -0.235817 0.7124192 1.2466514 0.11213129 0.65815306 0.2165905 -0.87180364 0.6314248 0.15820214 -0.22079073 -0.29298636 -0.356048 -0.4134354 0.13893373 0.2050981 0.14193822 0.10886237 0.20761716 -0.5120371 0.48221707 0.5637832 0.39041078 0.1295133 0.49165997 -0.023640648 -0.66792476 0.7121147 0.4653918 0.09159885 0.17491208 -0.3758008 -0.12840621 -0.24313104 -0.36453563 0.6931962 -0.14796166 0.5038274 -0.45381266 0.0064249635 -0.34505674 -0.31865996 0.21403244 -0.07085355 -0.5691126 -0.10195854 0.26698637 -1.2374454 0.12205623 0.7008703 0.0118804425 1.0580995 0.9672384 -0.15150557 -0.10646854 0.004016079 0.4148181 1.1654245 -0.14368278 0.9043508 -0.036873385 0.39073524 0.0060786605 0.69590425 0.44974694 0.16143554 -0.4775256 0.038791925 -0.32630035 0.33862522 0.2902317 -0.5778786 1.0236856 0.43298677 -0.27628928 1.3796002 0.124125615 -0.3505443 0.9690438 0.6262745 0.92160386 0.86530155 -1.1988299 0.44825375 0.10544575 -0.94495976 -0.3855679 -0.33724073 -0.8467058 0.36516356 0.67966056 0.32434505 0.91509235 0.23473251 0.5997465 0.4962084 -0.1074716 -0.37854564 0.42140284 -0.51010275 -0.35268697 0.6969049 -0.98055327 -0.6146287 -0.036539562 -0.61449695 -0.114743166 0.25479326 0.0116596185 -1.0285751 0.022239236 0.0679744 0.31492412 0.9905868 1.2335798 0.32982996 0.2812434 -0.014166381 -0.7095052 0.19825323 -0.005976975 0.02677083 0.31577718 -0.026949279 -0.540645 -0.05181028 -0.68550944 0.5072477 0.04498823 0.91627866 -0.10906476 -0.14664865 -0.080627285 0.33552998 1.4368659 0.8009856 -0.17613007 0.75766635 1.4339943 -0.18199301 -0.52118933 0.066210374 -0.96969867 -1.2251784 0.099695675 0.98619306 -0.10626578 -0.97246146 0.33221737 -0.05311633 0.6304066 1.3391643 0.04815972 0.8186193 -0.5130927 0.408656 -0.05257687 -0.26989552 0.59557295 1.416347 -0.6199353	Monosodium acetylide is the salt formed from the acetylide monoanion and a single sodium cation. It is an acetylide and an organic sodium salt. It contains a dicarbide(1-).
169636	-6.7882056 8.42535 -11.497294 4.8479238 -4.0879807 -4.3471627 0.9412283 3.922913 -7.7830944 8.3108835 -1.9957883 -13.173753 1.0601016 -1.0595324 -5.373408 -2.7213156 2.304366 6.0519495 -14.597844 0.5891813 -10.985078 -10.657308 -7.456185 -13.674611 -7.1216807 14.187513 1.9403312 11.53806 -3.6996312 -11.786761 -4.062919 -3.4124663 1.8063941 12.916432 9.753444 4.2889895 -11.849417 5.6283655 -2.814513 5.6641307 4.049181 -4.671708 -8.26221 -4.9390597 -11.072883 1.1875678 -0.8794721 5.4933543 -0.92845386 5.9649687 4.653293 -2.7236419 6.3907638 10.923854 5.4835873 -1.1297467 3.9846156 -2.8377273 -4.100082 -3.5895524 -2.4745855 1.7481613 6.185183 10.765648 -6.507519 0.2353546 10.55152 10.055105 1.7736422 -3.3638113 3.5546854 9.308065 -15.4618635 -5.0430765 2.465514 -10.364804 -7.6849256 6.5788836 15.872842 6.9746633 -3.1710598 -9.821091 -1.2225688 13.850691 5.259288 -0.424952 10.000164 5.5076785 16.525146 -8.196175 1.9101136 4.962363 0.86295986 4.24309 -13.090146 10.655547 1.765175 -5.21396 3.4528158 1.4006236 0.32206675 -7.2337656 -16.951305 -4.1082697 10.620694 -0.6375561 0.4841727 -0.99334437 -2.0101166 22.77403 -11.366243 -5.8456697 -16.912775 -2.8605235 7.3355365 -3.016385 4.147288 3.0678093 4.2434635 16.691576 8.135542 -0.59744495 -15.467712 -7.8724475 11.69388 -19.881804 25.271914 9.956816 3.0884295 21.452627 22.065344 -12.18256 -17.507406 13.877399 23.284447 1.3926085 10.58203 1.9507558 20.381428 11.982324 -10.048924 -7.6072145 0.46742135 16.648428 12.374647 -10.235689 -3.4606416 11.055834 -10.556909 -1.7185289 -0.7064951 -0.5971473 -25.356527 0.92569894 -0.6808698 -10.28686 24.12403 4.1091237 13.858349 -11.457202 -13.046092 6.9040065 -23.880762 -7.9691477 6.6047535 -7.863327 15.01131 15.526403 -10.564014 -2.79142 -3.5224595 8.669645 6.8219824 -1.2660255 -0.7890238 -11.396438 11.857066 20.73335 -11.840535 -2.3619227 3.0063229 -0.90961576 -13.129091 -3.3634737 12.610885 -7.278809 -4.7035136 13.729409 10.647646 0.52162266 13.041995 18.993301 7.3027954 -1.7291689 -6.1692295 6.344071 9.666602 5.7915063 -0.5847785 1.1890849 -4.8983583 -15.642396 9.893486 13.974002 1.1169913 -1.3945249 5.9708357 -2.0953846 -2.6669307 4.062936 5.9577103 10.15224 13.283178 -6.6067567 18.403065 1.5446669 -5.2179317 -2.217807 -1.0849049 -0.6023023 5.7976103 -8.914778 -9.163592 4.470514 -21.686472 -8.275245 1.4396539 -2.9290354 -5.1046286 -1.7130369 -1.7413318 3.6620739 -4.906567 -4.6962805 2.7845545 3.9059026 8.469116 -2.8267264 4.3216376 -2.9390619 2.940729 -5.0287714 -6.730772 -1.0873336 -1.8289332 -8.926726 7.6940556 1.5124971 -2.2860422 5.6454835 20.334595 2.5556445 -5.8350143 13.959083 -8.723948 2.5295484 13.226229 -15.349036 -1.1621292 -3.5776565 -0.5484878 -13.297344 -9.753655 0.46367043 -5.7288785 4.920841 6.919248 -0.45867476 14.053084 -0.91609865 -3.5658956 -1.8534211 1.3482686 7.32162 8.806566 -1.6502057 -3.3549645 -3.866535 0.018907338 -12.299737 -20.558323 -6.8388658 -7.991125 -1.2322946 14.645753 -8.752074 -2.5119343 2.062635 15.913321 4.1254473 4.596816 -8.528479 14.99466 -3.4291031 0.49377787 -11.91497 11.191396 -0.4382608 11.016656 5.129916	Deferrichrome is a homodetic cyclic peptide composed from two units of three glycyl and three N(5)-acetyl-N(5)-hydroxy-L-ornithyl residues. It has a role as a siderophore. It is a homodetic cyclic peptide and a macrocycle.
132282548	9.880289 22.186804 8.071796 -11.037061 6.7946 -29.895254 -6.029 17.578 6.8164115 16.130356 19.53123 -15.806339 -3.54731 9.58469 6.927496 -11.031491 7.4434075 0.07172623 -41.557926 14.971791 -24.613544 -24.56768 -21.311861 -22.895689 -21.7356 11.531438 5.1071906 24.294746 -10.074163 -18.096527 -0.10158168 -4.244137 2.3866222 19.619291 28.776215 10.586524 0.88550806 27.061283 -2.1916575 6.553721 -17.640291 -3.648364 -3.50022 -8.112461 -20.090275 1.000148 7.1910157 1.131299 -4.3005843 14.624295 26.931887 -2.0481985 18.504564 10.64028 23.738155 -8.077364 1.5416328 1.2166505 -9.273414 -12.796584 5.6506195 -16.193903 8.32749 20.356146 -1.4305215 -1.5402375 8.243853 2.710661 7.2258782 -4.013114 0.92134047 7.8982296 -24.633778 11.4690695 -2.5931978 0.9046491 -24.629976 13.942749 7.217122 8.300777 -15.798939 -13.47638 -1.416188 11.04318 5.1909566 -4.335479 14.745958 8.952577 23.175337 -12.75399 -3.5808501 2.0310001 9.41464 2.273385 -9.3515835 -1.9448614 17.113607 -2.5900657 7.9252367 5.1722646 14.9155855 9.650513 -15.347227 -2.3776698 -2.2228925 1.733531 0.5525182 -3.386243 9.380263 27.182384 -23.089203 -1.3117859 -13.513921 -3.7159023 21.341892 -3.525245 -5.740633 3.4290533 19.821045 18.458261 26.948595 -1.1393747 -29.20635 -2.1628294 15.749767 -37.284298 35.691185 21.77271 -6.9988723 25.338924 16.56018 -3.702694 -23.543095 24.45311 32.72306 2.235523 12.590865 0.079143524 34.231155 20.058594 -5.1481404 -5.2674503 4.547051 19.0648 35.558426 -29.768116 -9.684995 36.515556 -29.147337 3.0693982 18.057138 3.338991 -26.376486 2.6313126 -8.272552 7.9677467 24.10764 26.858454 33.201256 -13.1304035 -23.141762 4.3596473 -24.438097 -13.472387 13.60658 -11.565418 35.33237 19.505653 -23.437328 1.6569253 11.154492 19.332478 11.090199 -7.3697524 -0.5540549 -7.537545 32.16192 14.700032 -4.6678166 -10.616102 -0.4356032 0.59727395 -12.629961 -2.722766 14.405966 1.231655 -3.7002568 -5.7101808 5.744677 3.0657892 17.319746 20.102587 2.1406703 -2.430998 -6.5350432 8.177039 4.1202507 -0.9505651 0.86214024 0.89578986 -11.380272 -10.403728 14.737354 22.575562 5.3193326 -0.30028817 2.1095366 -3.7894611 12.417366 14.567719 1.0127373 1.558631 -0.49214673 -2.7624025 -1.8262411 12.572998 -5.9611797 5.723678 15.901137 -3.295865 -4.0269732 -5.4633374 -11.64386 11.075661 -24.868086 -11.833953 -9.3791275 -0.13854703 0.48074725 1.7767012 -1.0133675 14.478517 -6.0640054 -7.8580256 0.3124587 1.7086209 26.464611 -5.317996 -7.679894 -7.3044796 5.6899943 -2.5011868 -0.80581653 -8.392758 16.33192 2.2404933 4.4350147 -8.149015 -5.097474 1.5669311 17.610418 7.921287 4.319521 2.7999077 -0.16320217 8.997321 8.879007 -27.12413 -9.378687 -5.1361933 -3.675366 -11.326154 -3.509161 -5.5726924 9.558685 -5.5269556 8.779774 1.7055873 15.541534 -7.7465906 -3.040347 4.716212 15.243508 -0.58348167 25.779789 13.611497 -2.1118522 -17.096241 4.7862206 3.0258017 0.15902688 -8.618816 -9.9036665 -0.4214759 18.028042 -9.96849 -2.33482 -9.860819 14.12584 -0.6955708 18.991108 -0.85000664 21.911036 -6.5277677 6.651896 -23.081165 -1.1703933 7.8402085 8.914291 11.059992	Oscr#21-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#21-CoA; major species at pH 7.3. It is a conjugate base of an oscr#21-CoA.
467825	-0.24923202 9.459135 -4.651456 -4.196035 3.0435994 -7.964906 -14.648713 4.702389 -4.477905 5.789686 4.8239346 -8.061439 1.5655249 13.699148 0.9845023 -4.013815 5.027682 2.3821115 -15.220306 6.3635273 -7.9065676 -0.6224993 -2.5595574 -10.534411 -4.8718224 -0.12444118 -1.6059092 8.400251 -0.85564095 -5.6359787 1.6808747 3.2952616 5.0768905 7.2736163 2.2273724 3.0223753 9.761769 2.381212 -0.3634 -4.8833675 -3.7899766 1.2093998 2.4447706 -4.939929 -6.9874253 -4.1006985 11.57367 -7.671213 -0.09113342 -0.51842046 9.120447 3.897253 7.989162 4.901598 -4.693469 1.6902446 -0.44105616 -8.402076 -5.9848127 -4.322399 -0.36231998 -4.8993487 2.0608964 6.337742 -1.7009264 1.2666411 0.3610152 -1.2713368 -1.9241712 6.299386 -1.2704592 5.399006 -4.607191 -0.56792426 -7.1303844 1.4649645 -4.315057 6.558142 12.762241 8.044413 6.1510463 -2.8791962 4.010057 3.2039552 -2.9414833 -2.5991545 6.0828176 0.8334866 13.765805 -3.9494658 -9.466195 -15.783599 -0.20656802 -1.8544141 1.412114 3.0650864 1.119499 0.018893577 -7.505509 4.7757506 0.7863259 -5.4748025 -4.958873 -3.5698304 2.1679158 3.4854443 0.6715804 1.8756635 0.05321359 7.229715 -5.0088086 -5.455866 -6.2703266 -8.606961 6.9893 -6.3109927 4.3312783 5.527215 2.055075 9.537043 7.376012 -8.345194 -8.546012 0.989206 9.461763 -6.749555 12.946312 8.784981 1.1166993 5.254248 7.8258076 -1.322409 -13.835905 2.4772356 14.130223 3.8764975 -2.4343128 -6.802783 3.2323325 4.920882 -2.8746903 1.4488258 5.3489566 6.3923063 10.813548 -13.706966 -6.4152856 6.104472 -15.26005 3.153284 10.91019 -9.507858 -13.345841 5.5527444 -3.463211 -2.7064571 4.957093 4.7028794 1.2143738 -9.640573 3.5654874 -2.1014419 -7.9686184 -3.548468 2.4110513 -7.146648 17.382078 3.128442 0.7658504 -3.9799035 -3.272338 -4.648731 14.823118 -4.806014 8.919316 -8.620999 6.498461 -4.043979 -7.1381617 1.5618995 11.459358 -0.5292166 -1.8458155 -5.2828355 11.699282 0.11949167 -10.272209 3.8579981 -0.94874793 -0.7319575 19.348764 -3.984962 -3.9880278 -6.514779 -2.6093957 -5.4879427 0.28845468 -3.3738108 -0.44293034 -0.93590766 8.593384 -10.097938 3.0532703 0.89632 -0.47350445 4.5870123 -1.9763232 -4.47804 13.018747 2.2404954 0.66454595 13.321199 6.1968923 8.927785 9.569955 8.51667 -2.823844 8.693097 -3.5385246 -2.773574 7.292818 -18.477303 -10.489778 -7.435737 -10.687588 1.1609223 7.0876017 -5.7345095 5.7038593 -3.7088652 1.1605041 14.710905 3.3397074 -4.223182 -2.126963 3.2752688 -2.6202517 4.539114 3.5119548 -1.0173078 3.7448144 -9.49138 -6.2402377 3.2570374 0.657537 -0.80360407 7.2238097 1.1665565 -8.956505 1.6157279 4.765468 10.118431 12.884426 0.70647305 -8.591981 1.0902247 5.6882586 -7.782481 1.8022405 -10.316072 -5.1968207 -0.093872555 -7.975144 6.123597 -8.253417 -3.6321692 -1.3756591 1.7662156 1.4547466 4.6479692 3.9884377 0.2589962 3.4557455 11.452767 20.13904 -8.9860115 4.151531 8.668762 -3.7675872 -0.5338455 -9.032132 -8.724373 -8.264112 9.2296715 2.902303 -3.1403449 1.9699136 -6.205002 2.4841263 -1.3069363 5.110973 4.0300846 11.49148 -6.176107 2.277854 -10.7794485 0.737856 8.929891 3.2521577 3.8247125	Ravuconazole is a member of the class of triazoles that is 1-butyl-1H-1,2,4-triazole in which the butyl group is substituted at positions 2, 2, and 3 by hydroxy, 2,4-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively (the R,R stereoisomer). It exhibits antifungal activity by inhibition of 14alpha demethylase, an enzyme involved in sterol synthesis, resulting in lysis of the fungal cell wall and fungal cell death. (NCIO4) It has a role as an ergosterol biosynthesis inhibitor, an antifungal drug, an EC 1.14.14.154 (sterol 14alpha-demethylase) inhibitor and an antileishmanial agent. It is a member of triazoles, a member of fluorobenzenes, a tertiary alcohol, a member of 1,3-thiazoles and a nitrile.
10283004	0.43770942 6.508989 -3.2762063 -2.3716211 7.828477 -7.030446 -9.577976 3.1699662 -8.6446705 4.450601 9.081785 -8.460975 2.8394458 16.678343 6.0237927 -5.9487176 1.0750853 2.6139984 -11.884458 4.431202 -2.7838109 -2.207568 -1.6824278 -5.661231 -1.02027 2.55232 -3.2528605 9.208895 -2.5338917 -10.543803 -3.117981 -3.9741 2.4941077 0.9554122 1.7476356 5.934122 2.881432 7.0776286 -0.56316906 0.90823287 -3.3801515 -0.82085556 2.98617 -2.3800983 -7.136545 1.9373754 10.448548 -6.0963573 1.3368995 -5.6955037 6.805077 -2.044268 6.613767 0.5704807 -3.3207402 -4.070666 -4.6137056 -5.686801 -5.828045 -3.5127237 1.3162912 -0.7851645 -0.6843635 3.2159526 -1.0757375 4.925576 -4.8192706 -1.2359337 -3.9932177 -2.387971 0.59519005 2.2151937 -2.5371563 -0.2149363 -0.30872354 -0.45076945 -8.643094 7.6166677 7.748971 9.881219 6.2464557 -2.6847868 1.0338823 4.3124437 -4.3501897 1.1752918 3.1126962 -3.4158628 9.691255 -2.2245674 -4.6325173 -7.17273 4.685282 -1.5552201 -1.2676759 4.822199 -0.567625 1.6046184 -7.5854306 3.4362717 -2.4958403 -4.968262 -3.4217272 0.33034593 -2.8347845 3.4383578 2.6921506 -6.969625 5.229234 6.368938 -4.1321297 -3.2147949 -11.582524 -8.35785 8.203749 2.3554215 3.942866 3.356569 0.018771559 9.999095 7.3432994 -4.896754 -4.5958214 3.143588 10.28504 -18.664915 9.515643 9.371848 2.7310603 5.8196974 6.8202286 -5.1631956 -9.12128 0.79321915 8.380458 5.809118 -1.3005856 -7.925999 2.9359422 5.5468 -4.864044 5.7486978 6.25814 3.1686196 15.212515 -6.2148356 -2.6507864 5.206241 -7.8035793 1.1320937 12.675979 -9.299255 -17.739649 2.4795651 -5.4676538 -0.7627399 -1.2993982 2.2167506 7.782956 -8.997846 1.8458426 4.8353777 -8.281835 -4.6927247 7.9712057 -1.8822579 9.762015 8.360383 0.24691796 -0.30957034 3.1242042 3.6270688 7.611008 2.9697533 5.7343955 -1.7294207 10.240464 -1.6719308 -9.941089 -0.9884474 10.0183115 0.65816367 -7.2730546 -11.795808 6.7636285 -1.6094447 -14.959768 5.5626745 -5.158816 -0.19959693 17.322357 2.0959935 -1.3581581 -3.8564246 -3.3461044 -2.070017 1.7300476 1.2365344 0.60498524 0.9042177 5.4007463 -12.052394 0.81482494 -2.3697789 5.0746436 2.9855323 1.9375961 -8.371415 9.106055 0.17187679 -1.7621961 9.44216 3.9400752 3.069978 4.147575 2.952137 -0.685083 4.5902014 -0.19699463 -5.1412034 4.7647634 -7.358844 -7.1562924 -7.7912354 -9.4033375 -1.8726768 3.0546353 -5.981022 5.103693 -3.2053242 7.313275 10.181694 4.4695654 -3.8474035 -0.33213153 -2.4031181 -2.9480712 -0.70957184 -3.0357919 -1.4621339 -0.83221495 -9.449091 -5.03041 -0.59250975 -1.2372802 1.1237813 5.194378 1.340423 -5.2795634 4.8256526 1.768478 14.114633 7.248908 -1.9739956 -3.5000856 -1.319899 5.874737 -1.5745368 -4.011472 -13.872008 2.5309672 -5.5114107 -9.9498205 0.38689464 -3.060407 0.13337344 -0.7150886 1.2843895 3.1627972 5.3374233 0.21251465 -2.8303413 5.4597416 13.353612 8.179627 -2.26861 3.2640414 9.162262 -1.0696218 -6.1428175 -7.8999677 -6.2069674 -7.373859 8.020098 3.3397472 0.22260225 8.0426655 -0.7064339 3.3270457 0.72864544 4.6318674 6.1341143 7.1006007 -3.7880585 7.384373 -5.174031 -1.2299403 7.9219565 3.6906874 3.1522923	To-Pro-1(2+) is a cationic C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a quinolinium ion, a benzothiazolium ion and a cyanine dye.
123131545	-0.03647981 1.7484671 -0.2234664 -2.7353885 1.5952741 -4.1549897 -0.848734 2.129327 -2.8573856 1.8620901 2.018423 -5.7261243 0.4166621 -0.42925727 -0.723523 -1.3633989 -0.9501809 -0.22272284 -5.874107 2.063118 -3.9303503 -3.1079733 -1.9883044 -6.698775 -1.4170775 4.455623 0.20203021 3.9041991 -3.0530818 -4.183045 -0.45163858 -1.734045 0.7360746 4.7906375 3.5188649 2.6997626 -4.2763543 5.7618847 0.23770063 4.7553067 -0.9463566 -2.635419 -0.0888807 0.92900413 -5.35488 -0.15020034 -0.56201196 1.2380968 -1.1221853 3.1201131 2.815387 0.6364657 1.5189447 2.8771434 3.311027 -2.2056224 1.2101381 0.22385469 0.19340926 -2.1942947 -2.1338055 -5.4440074 2.688357 7.3504076 -0.87771904 1.2051837 0.017228335 1.2472146 -1.1430674 0.33622 0.6789992 1.003241 -3.2547064 1.273063 -1.7080963 -0.4085532 -1.3964263 0.77203435 -0.24531147 1.338227 -4.529225 -0.43354255 -0.39080596 3.9802246 1.6920975 -1.9285405 -0.24588579 1.8568311 3.6700964 -0.9670388 -0.3313352 2.820788 1.4846339 1.6315713 -0.29341754 -0.31771973 -0.28121266 -1.2480421 0.7925278 2.876232 2.062996 3.173988 -1.0126524 -0.33890596 -2.8333914 0.57097197 0.35895514 1.6679806 0.22048979 3.8272831 -1.8489184 0.45641428 -4.4290266 -0.42725456 -0.705114 -1.975033 1.0814452 2.0022802 3.4155047 4.416142 2.460445 2.562799 -3.4797544 -0.630779 1.2338382 -4.4272304 4.910869 4.2525735 -0.8447951 0.90710694 5.538194 -1.1224838 -2.1076171 3.41581 2.6060565 -0.8752822 0.08644091 1.541888 7.0985174 -0.107650205 -2.0826561 0.5355765 0.92420864 3.7439222 6.6868134 -5.5873218 -2.8287745 5.034189 -3.8509107 1.3392518 0.90539503 -0.30476433 -3.2752542 1.7889786 -1.6970495 1.1568326 2.5013418 4.2740784 5.3811707 -1.1584098 -5.252474 1.1057051 -1.9433161 -4.0202913 2.0011542 -1.4926951 4.3750906 4.855203 -2.2182808 1.931625 -0.039602235 3.0832703 -0.10986985 0.55397534 -0.3863314 -1.3967924 8.150163 3.23872 -5.90619 -7.1202455 2.4412074 -1.1043503 -2.8116102 0.08084598 4.5151086 3.256835 -2.4613998 -1.7322204 3.35475 3.789445 3.4203193 4.8160024 -0.048115365 -2.7379477 -1.643082 1.4661946 -0.40711316 2.2259111 2.965938 -1.2852808 -4.143768 -1.4580203 1.2185555 1.87587 -0.46200928 -2.7152457 1.6389612 0.09055817 1.9360723 0.52110523 -1.4012263 0.44602636 1.3302236 -2.2565672 2.1791651 0.95182955 -4.235482 -0.013856202 3.9968789 -1.1336507 -1.9792229 2.625149 -2.6100712 2.6051867 -9.37388 0.8043754 -2.894229 0.17619613 -3.7052486 3.8009267 0.548045 2.7483428 -3.9411144 -2.4390914 0.46717665 0.98822725 4.08286 -0.050697077 -0.5679137 0.07071202 0.60654604 -0.2183844 1.9223242 -0.91251993 0.5553856 -0.91334844 1.6653582 -2.4479306 -2.6810195 1.9053942 3.4224825 0.15486926 -1.2047822 1.7858313 -0.59392095 -0.29683918 4.0803356 -5.201608 -1.7292049 -0.62551326 0.9031508 -3.2395222 -2.0517232 -2.595183 2.6011953 0.6504947 3.731532 -1.3196188 4.9017334 -1.4481392 -2.4933708 -1.5782869 2.797935 3.230547 2.6400294 2.0378582 -1.3104415 -1.8074337 1.1625657 -3.4725332 -3.2700078 -1.994565 -1.1525896 0.2855774 4.422125 0.5654245 1.1555259 0.73760283 3.0413935 1.4747785 6.3373423 0.17336178 2.7228925 -1.4141256 0.10147585 -4.1214414 1.692782 0.4840291 2.9112508 1.6686141	L-tetrahomomethionine is an L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a tetrahomomethionine. It is a tautomer of a L-tetrahomomethionine zwitterion.
6991982	0.5389551 -0.56120414 0.5322799 -1.8797699 1.745576 -3.1112971 -0.0379889 1.1626048 -1.9455184 1.6856313 2.9064105 -3.1261249 0.8454217 1.9702873 -0.23879997 -2.2430978 -1.2296209 -0.66901207 -5.353721 1.3509299 -1.5355527 -5.4307137 -1.5575583 -2.6173902 -1.6012878 3.1370287 0.5052539 4.262667 -0.66821873 -4.9483128 -1.9877613 -3.8534095 -0.08093104 1.3938737 1.4037421 3.6351242 -1.0058345 6.4123907 0.97200626 4.975014 -2.254601 -1.1103997 -0.9332924 0.28898966 -3.9818542 2.1028252 2.0186684 -1.823888 -0.06647348 -0.24659678 3.1744046 -0.81443155 3.4003706 0.44272655 3.4552155 -0.85789084 1.5071797 -0.71386856 -0.56885403 -1.4495264 0.59738624 -2.436574 1.3813107 1.6530378 -1.21691 1.5852607 0.9690475 0.1872462 1.4545655 -2.512113 1.0270228 1.7297491 -2.7803597 0.7123217 -0.13089137 0.23677394 -4.373156 -0.23434305 0.6172072 3.0318115 -1.0677931 -1.7816235 -1.3382941 2.0165663 1.3271854 -1.2116315 -0.07027323 1.8285043 1.4949265 0.49207842 -2.610612 1.4459882 2.2336533 0.68672234 -1.9533367 1.9632275 1.9310493 -0.0041028634 -0.114432156 0.5066728 1.2161392 -0.9136945 -0.3815621 -1.1556363 -4.9500613 -0.1775973 -1.4586238 -3.637969 2.3779023 3.8573146 -2.967727 -0.8051722 -5.1628776 -0.60375875 2.562674 3.4232824 1.644958 1.8784444 0.31725284 1.8698268 4.1145086 -1.6571329 -1.2459149 -0.7236855 -0.1902281 -7.776929 4.7075715 5.3475666 -0.4947951 2.6340578 2.8056931 -2.5009925 -2.7452087 1.058192 1.6303831 2.5428743 0.9415502 -0.43532324 6.7369356 1.0002468 -1.6341417 1.2746876 0.03411682 2.412505 4.659686 -4.3724556 0.45329088 2.528982 -1.3342803 0.27380556 1.2279583 -0.2515392 -5.7707806 -0.13793293 -1.3351039 2.070878 1.2030407 1.797853 5.000274 -0.8192892 -3.6351147 4.1596694 -0.96284926 -3.6516907 2.218763 -2.965358 0.80967903 4.6068325 -1.0981444 2.6711516 2.2080252 4.24204 1.9202034 3.0594602 1.0549195 0.430915 6.7622705 2.25912 -2.201114 -3.861047 3.3195443 0.40580738 -3.3209326 -3.367947 2.846847 0.47004646 -6.0105076 2.1712124 -0.72892696 2.3633618 5.9944015 5.062794 0.4999736 -1.6544611 -1.2938328 -0.08477341 1.0278457 3.1603026 1.1391839 -0.7441204 -3.5564888 -0.95672345 0.6301124 0.23609851 0.939596 -0.32963467 1.3000587 0.09924455 2.111832 1.4995694 -1.2575647 -0.15659064 0.021738812 -1.6077065 0.71419084 0.61486727 -2.1507323 -0.58578384 2.3586993 -0.2552228 0.11831486 3.7707705 -2.583348 0.89399445 -3.952049 -1.1085696 -1.0152748 0.9376154 -0.83104557 -0.05306553 3.2967093 1.8398066 -2.4526796 -2.9195058 2.4688802 0.47855714 2.7359848 -1.3185844 -2.9033704 -0.23732957 0.4225997 1.1588111 -0.15264788 -0.5338838 1.2390287 -1.3633842 -0.5459214 1.9478248 -1.1106793 -0.04711525 1.8793094 3.6811805 -0.4059267 0.46632332 -0.565375 -0.45290542 2.8074594 -0.17396104 -0.5319284 -3.2878742 2.4799852 -3.705913 -0.45769808 -2.2379477 2.1700068 1.9622319 1.1814395 -1.9065381 2.3017902 -0.9693325 -2.4345329 0.7970153 4.6023045 4.605464 1.7688937 0.2997715 0.22850066 -0.16069451 -1.3391037 -2.8310964 -2.0795193 -0.17066586 -0.5978231 -0.20917633 1.0799831 0.44266215 3.265999 -0.5450109 0.8674343 -1.0708799 6.1294127 1.8962853 1.8184397 -2.0950663 1.0677568 -4.138855 -1.0759908 3.0425773 3.155401 2.5733209	3-dehydrocarnitine is an ammonium betaine that is the conjugate base of 3-dehydrocarnitinium; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-dehydrocarnitinium.
129297	-0.5261849 2.2817175 -1.7222979 -1.6229091 -1.282849 -3.1120687 -0.73321927 1.8450983 -2.3270125 1.6201456 1.4533648 -3.832514 0.24856806 0.38185787 -1.0042932 -2.289532 1.1477573 -0.14224327 -4.493621 1.8168113 -1.8594167 -2.259344 -1.5487128 -2.275284 -1.4317085 0.98151946 1.0728135 2.3590732 -1.6234545 -2.6308947 -0.98052806 -1.1025765 0.7134166 2.93707 2.6985126 2.7490659 -0.47423324 2.0300648 -0.027328944 2.9712815 -0.90583503 -0.6769654 -0.20659216 -0.52259517 -3.8663983 1.2899365 -0.039745346 0.41569617 -1.7169133 1.7184424 1.9439641 0.8238226 0.9309914 1.7214714 0.7054399 0.35778868 -0.2641723 -0.66436267 -0.18653625 -1.3657095 -0.16615587 -2.3579104 2.2420151 3.1398854 -2.2606514 1.9595518 1.8831234 1.4111688 0.8891469 -0.9236332 1.8485966 2.3200638 -2.123585 0.1644724 -1.3010556 -0.6266323 -1.3936018 1.2402194 0.6645814 2.8859766 -2.7004132 -2.1478796 -0.059923194 2.270767 0.96920913 -1.755864 -0.38786924 1.2032105 2.0715911 -0.47257155 -0.7084132 0.82179976 0.23580246 1.338319 -0.4342299 0.7680048 -0.060435295 -0.8976656 -1.0011218 0.08270177 1.4722668 0.4825549 -1.7239321 -2.0468125 -1.2671785 -0.034973256 -1.3012484 0.504325 0.33057472 0.4811514 -2.1211746 -0.8237827 -2.9440167 -0.18692812 0.058505118 -0.79987425 0.9247258 1.914376 0.81956434 2.9273095 1.3511307 0.5721452 -1.9535978 -0.54245746 -0.10156762 -2.4046183 2.8346987 3.1048765 -1.3102512 -0.5551842 3.3919218 -0.10694009 -1.2028761 0.7283552 1.7056317 -1.1854354 -0.28894782 0.036262468 5.305475 -0.13202165 -0.28740048 -0.32702547 0.7872052 3.0065033 3.31835 -4.09129 -1.5484024 2.416102 -1.9347885 0.084297664 1.0492544 -0.8079773 -3.4162934 0.6679599 0.44877875 0.77164644 2.6558564 1.9679706 2.7165432 -0.56964934 -3.553464 1.5651782 -0.4857772 -1.8146791 1.2862989 -1.9442308 3.185739 1.6848323 -1.1374369 -0.08596686 -0.53424966 2.2623048 0.95569503 0.125207 -0.63727695 -0.4773078 4.672201 1.8287294 -2.604522 -3.8708584 1.8062402 -1.3184452 -2.7544436 0.3273389 2.917391 1.4817517 -1.3848798 -0.4752923 1.9351624 1.73226 3.086889 3.1788468 0.8953069 -1.4870683 -1.2576902 1.3000202 1.8787886 1.4627831 1.1956234 -0.8670246 -2.555953 -0.4515414 1.2088411 1.5562487 0.6551496 -0.4953217 0.8033127 0.71146154 2.383086 0.97851086 0.40583467 1.3119024 0.39627153 -1.6637843 1.5211353 -1.1027193 -1.2449542 -0.80303836 2.4206982 -0.62245446 -1.2306495 1.692708 -2.2350457 2.1073349 -3.962868 0.983223 -1.6856014 1.0890009 -2.6516075 1.973715 -0.2913344 0.98344827 -1.8908522 -1.1459188 1.0849699 0.25667968 2.1776755 -0.89253473 -1.0323988 -1.1793424 -0.5732688 -0.2709765 0.08553779 -0.30591616 0.8308072 -1.1505202 -1.0681056 -0.13950008 -1.8608651 1.1094404 2.6363935 0.47022235 -0.47203374 1.6607186 -0.035035536 -0.51776665 2.9077837 -1.8969313 -0.043196768 -0.03595656 0.36287707 -2.6044562 -0.29572332 -0.80955863 0.4025203 0.9101244 2.5532708 -0.019764602 2.0396216 -0.91994697 -1.8594395 -0.050243966 1.1455374 1.0608191 1.6341631 1.3387362 0.15556246 0.14994216 -0.087263316 -1.1411282 -3.3401504 0.09961034 -0.055103317 0.12010594 2.6503487 -0.8808096 -0.23302647 0.35821888 2.3372185 0.70425093 3.2186384 -0.9874632 1.988138 -1.1888682 -0.9810502 -2.2752686 0.37757847 0.3364822 2.1066706 1.2431335	(S)-4-amino-5-oxopentanoic acid is a 5-oxo monocarboxylic acid that is 5-oxopentanoic acid substituted by an amino group at position 4 (the 4S-stereoisomer). It has a role as an Escherichia coli metabolite. It is a gamma-amino acid, a 5-oxo monocarboxylic acid and a glutamic semialdehyde. It derives from a valeric acid. It is a conjugate acid of a (S)-4-amino-5-oxopentanoate. It is a tautomer of a (S)-4-amino-5-oxopentanoic acid zwitterion.
188458	-0.8098417 0.11024976 -1.7791951 -3.2347207 -2.4142478 -6.844661 -3.1966267 3.9344075 0.13509476 4.445944 6.815374 -7.622179 2.4810927 13.148043 6.9500628 0.9528 11.099276 1.5556182 -12.968771 3.3757885 -3.694807 -7.94764 -0.33677667 -9.723386 -0.28047457 -1.0232536 1.5015262 13.629747 -3.3975446 -1.3237689 0.39064074 -1.4349272 5.524521 7.201195 2.5048068 3.6211362 2.9089367 3.0703893 -1.7911923 -1.7257531 -3.218589 -0.13548186 2.1722794 -7.748793 1.0197494 -2.989545 9.356116 -4.3525634 1.329706 9.008434 5.56247 -0.61183894 5.2258306 3.7019596 -1.0026743 6.170095 -7.857968 -3.119828 -2.623963 -2.2418067 -1.4460812 -5.1596727 -1.6666452 5.916919 0.44104248 -4.2557287 3.36903 3.571754 -0.20429567 4.332819 2.7473035 0.10049024 -2.6080987 2.882509 -0.65578955 -5.6443563 -8.160245 11.006026 10.004685 5.82053 0.8357699 -2.8420455 1.2406557 1.2596203 0.63756114 -2.961801 1.9736748 -3.019712 11.659943 -4.0787168 -0.86213297 -5.1002007 0.24754786 -0.28657365 -0.44016892 3.5962553 1.9440318 3.1395345 -4.1673684 0.82584924 2.7516406 -7.5561776 -8.898084 -2.2208161 6.31114 2.4868586 -2.7754333 -1.3779949 3.3702176 0.98799145 -5.6089773 -3.088571 -4.499478 -3.996288 6.831228 -5.7153835 1.265604 -2.3578572 3.295978 9.328151 4.183867 1.2551061 -5.1205897 -3.0237339 6.786445 -9.605061 5.830023 6.9272604 -4.525494 5.808548 2.8936822 -0.40806627 -10.0516815 -1.0594741 11.886146 6.5780587 -0.24482039 -0.20267555 7.070895 7.5925817 -7.246339 -2.1000316 -0.27913022 5.7904806 9.963138 -10.348815 -3.2676675 1.6694784 -10.17445 2.5329163 6.9092236 -4.8220353 -16.689802 5.0645313 -4.16612 2.757372 6.7074027 2.782363 0.97066903 -7.4417424 -3.9130516 2.320776 -2.508079 -5.6006365 4.34337 -1.5865301 13.0911045 7.1677866 -3.2267547 -7.1408534 0.017530877 4.6752763 6.2936487 -1.7321606 0.2238544 -3.631325 5.432893 3.721111 -5.911918 5.363322 6.3068094 -3.9093165 -10.594645 -3.7430768 4.3764653 -3.3927364 -4.212845 2.6689594 -0.49004388 2.867346 5.0974274 1.0033091 1.1029003 0.43700978 -4.5897045 2.8572164 4.0640354 -4.7731676 -0.5776819 -0.20722993 1.5244739 -8.860388 3.5396142 4.0475264 -2.8285253 -1.1799762 -1.6481677 -3.6104326 5.4232807 1.444319 0.9571247 6.954212 0.21126865 -2.4033258 3.2999976 2.1843736 -1.2463883 3.1467323 0.44602722 -2.4440045 3.8609025 -8.70465 -5.775076 0.005162239 -8.857755 -4.613946 4.4641414 -1.7240584 2.1400204 -5.705859 5.8188043 8.017137 3.635869 -1.631788 -3.6168694 1.2852726 -1.4236825 1.0944378 -0.057514172 -5.1637783 -0.089146666 -5.1488457 -5.1275725 -0.80766726 2.5711327 -0.63230675 3.0712025 -0.16294418 -2.7756906 0.6058285 3.4430718 10.61029 2.5630183 4.129547 -5.2579665 -1.5097084 3.2021513 -8.730955 -0.2071887 -3.8646417 -0.61155677 -5.033794 -5.921861 1.8008204 -8.1796665 -0.15098226 1.7991132 1.1657594 2.8236072 5.4435143 3.1317115 -4.0661945 0.65136105 11.271829 9.93881 -3.4304142 1.3948294 6.7214003 0.45841104 -1.4791963 -12.94944 -6.752622 -8.233013 4.848638 7.012498 -7.2127404 0.9008763 -2.0241203 10.344734 3.6517503 2.2207773 1.5074469 10.000815 -1.7500407 0.91581404 -7.7424116 4.368673 -1.1052238 3.8476572 4.3159623	Kievitone hydrate is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a 3-hydroxy-3-methylbutyl group at position 8. It is a hydroxyisoflavanone and a tertiary alcohol. It derives from a kievitone.
72551509	10.51722 29.389933 6.0990252 -12.200208 4.442634 -29.67639 -10.975319 14.310054 -7.4642825 22.077013 32.39544 -19.54557 6.169788 11.710289 9.424728 -11.03638 14.652258 7.578759 -45.60778 17.43341 -17.730276 -16.740034 -16.760569 -25.430992 -23.064587 12.834982 6.761102 31.437561 -12.237596 -19.443825 0.49843532 -5.801949 -1.8833367 19.17291 36.897644 16.358545 4.731863 27.834312 0.76487815 8.206221 -7.490173 -11.26722 -8.66609 -9.329482 -27.020586 3.9882772 6.9833927 1.7241362 -6.236075 13.748436 29.937176 6.9522653 20.287569 17.201342 20.155203 -12.274177 -1.1454844 1.7455425 -7.01303 -18.32572 4.8722363 -21.831068 8.876075 30.556591 -1.065891 0.67317843 7.8029823 2.0044274 11.221473 -10.878274 6.5456104 3.5413988 -24.548439 10.591786 -1.3262098 8.470913 -21.512888 20.229439 11.699577 9.287853 -12.295511 -6.347827 3.4165635 23.095716 4.5135455 -3.1080945 8.481484 3.8083155 28.11549 -21.830093 -1.3000501 1.2047937 18.569357 -0.88161886 -9.676821 -3.0892334 12.337881 -1.2729149 7.5035777 8.570733 15.138101 10.052118 -17.678957 -2.190852 -9.743535 5.488578 1.3596537 1.3110516 13.597786 29.531605 -22.81307 -2.5284634 -25.525965 -10.208619 12.220615 0.32243758 -14.974092 12.597984 21.250822 24.10099 34.371265 -1.5168142 -17.273869 1.410566 24.29578 -45.02578 39.047 30.9779 -11.800491 34.117527 23.479282 -9.908566 -22.488064 21.673845 36.04068 -5.8413253 12.946612 -0.6968729 37.98296 22.491064 -3.6527915 -5.128296 9.66978 20.659765 35.801952 -39.841465 -11.683475 37.740185 -32.882748 0.9160794 13.861852 -2.8769956 -34.43259 6.8929467 -10.646437 7.4618216 16.4508 29.74481 39.861946 -16.534704 -25.08044 9.057274 -22.419664 -14.426273 21.188124 -7.938791 30.170506 24.750805 -18.172974 3.795551 5.690023 19.540693 11.030365 -1.3809626 1.7664797 -2.653698 36.73715 10.50364 -9.547769 -7.348037 0.99507636 1.2690934 -10.949351 -2.9094844 23.940931 3.7916524 -6.438266 -7.5398865 7.449208 5.8066063 16.380184 22.532537 5.371609 -7.0311193 0.31354082 16.226229 11.244252 -0.00042906124 5.3613873 2.4184625 -5.8339753 -7.003753 14.521 13.40172 7.786964 -3.5605967 3.261868 -11.678353 15.267764 7.5670877 -1.077697 8.941899 10.982934 -8.190336 6.4102583 6.7838416 -1.6377653 -1.0474957 18.240183 -7.1409774 -8.590523 4.2034445 -15.542747 11.609436 -34.62204 -2.2830794 -16.695606 -2.2872844 -3.2350526 4.843746 6.599709 14.352684 -6.757274 -11.56444 2.201056 1.8148339 28.820803 -8.270831 -14.196337 -13.68124 1.754104 -1.9864082 0.82606006 -8.109188 9.838328 5.713208 -2.438019 -8.10924 -8.460092 16.16673 24.378487 10.133577 4.002632 3.2506254 3.5692487 0.5675868 16.356215 -22.986502 -17.019667 -10.057636 2.3975801 -13.94448 -10.751394 -7.4913697 8.205025 -1.4625459 18.925262 -1.9131274 18.954744 -8.928515 -6.8896174 2.8205645 10.959477 -0.101253435 16.528656 22.505056 -3.802289 -8.874073 11.00664 -4.0947022 -7.0706615 3.3040335 -12.9803 4.6173673 19.72994 1.7780961 1.8343107 -12.950756 16.591524 5.3118544 16.86275 -2.5115771 19.233458 -6.387009 8.297793 -15.698074 0.7851054 9.807157 5.918985 7.7898827	(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA(4-).
101799	-1.8106245 6.562354 1.6226902 -0.85706776 0.28534278 -11.716016 -2.8023033 1.0578542 2.587287 3.0317798 3.0128052 -4.640317 -3.2448974 7.3730626 4.0609846 -2.4570136 4.291253 -2.7714858 -14.959062 6.8167915 -3.855981 -6.4763675 -4.493878 -4.9007754 -4.8111134 0.35898086 0.5731913 5.615866 0.17387563 -3.7900288 0.3663158 -1.0172493 2.7758024 4.026818 8.438731 2.912562 0.25538942 4.7029366 1.083349 0.22410175 -6.148486 1.3292903 -0.21526456 -1.0711943 -1.7353815 0.11126803 3.2694824 0.7502394 -0.5961763 8.578531 5.8932323 -1.1721723 5.1547365 0.6912935 4.7293563 0.038412564 -3.7444084 1.2922469 -3.4776685 -0.44553232 0.68174917 -2.3162324 -0.5003279 2.8302128 -2.93605 1.3907596 0.57520473 1.8493215 -1.0393096 -4.030328 0.79837537 3.5974348 -3.826824 2.4821842 -0.1975226 -2.8827515 -8.78551 8.02578 1.7475171 4.132241 -2.0625346 -5.090531 -1.0123769 0.8187623 0.60803694 -1.5235128 3.4966128 -0.7914011 5.2518096 -2.7883258 -1.0514634 -3.029156 0.26365265 1.0663975 0.27288288 -1.997561 3.183531 1.6249092 -2.8722382 -1.9071447 2.8588028 -2.1606915 -7.4268403 -1.3733943 4.6131477 2.5978048 0.18196286 -0.92158073 2.9263036 0.79670286 -3.914315 0.6279394 -0.11470008 -2.983316 8.245825 -5.3634467 -0.86447585 3.122321 4.587079 5.426959 5.291056 1.1249814 -6.5820317 -2.1913683 5.3563375 -11.708555 7.9785366 4.9864144 -5.6994762 2.6858883 1.3387564 1.739709 -7.40124 5.995256 11.144674 3.9851232 1.9015567 -4.8840747 6.1430993 7.944577 -4.092865 0.38560745 1.9078208 3.51399 13.31723 -5.209573 -4.0209694 6.8116417 -7.1115174 1.5186647 8.56813 -1.1630799 -9.653226 1.6975737 -0.87452304 3.224231 8.243347 2.8603196 8.72034 -5.191857 -8.055085 1.7012289 -4.146704 -1.4228195 5.4675117 -1.1993092 15.124808 4.5101104 -4.2603707 -1.6034057 2.7609324 4.7059083 5.8102407 -2.4561932 0.41783988 -0.13711993 6.453985 4.0187917 -3.408219 -0.5154305 -1.5124927 0.16431291 -7.0083933 -1.2389822 1.9469904 -2.45493 -1.3449551 -3.2468603 -0.11693382 -1.2691433 5.4725723 1.3956378 1.3775983 2.132792 -2.030025 3.2514534 1.9457579 -0.3024177 0.5447213 0.67121696 1.3582304 -3.9810057 3.2518134 6.1106825 3.0885534 0.6904048 -1.5437976 -0.6412583 3.1047642 4.637556 0.58207345 2.2916746 -2.4154806 -1.5710421 -0.28836846 2.4095516 -0.8104992 1.03402 2.3804915 -4.7991157 -0.049191684 -3.1630695 -2.7801628 2.9997072 -3.280714 -3.778229 -1.2280172 -0.16105828 2.7095723 -0.015142843 0.8019964 4.385284 2.6937077 0.43600827 -2.25318 -1.0306563 3.0138066 -0.7263619 -5.4823427 -2.6854086 -2.5425575 -3.7415307 -1.4621853 -0.78371 3.9472666 0.88528025 0.6733186 -2.3300104 -2.736313 1.4938599 1.67072 4.4515104 -0.6212357 1.4436061 1.7710011 2.668252 1.7358798 -8.17101 -2.6073852 -0.75348353 -4.1224823 -4.2035027 -1.0806533 0.2645587 -2.7359495 -2.194781 2.9132288 2.2626681 4.0816016 1.8742981 1.2798179 -0.67537105 0.85771 3.8045478 9.527664 5.0894346 1.733323 -0.018127173 3.223221 1.6308347 -3.5828753 -4.2944264 -2.6908715 2.7480881 5.6880007 -4.4770203 -0.07305973 -2.5482578 7.3342614 2.162263 1.5273978 -0.99701047 9.751808 -1.0921466 3.011354 -5.794786 -0.57344776 -1.3250972 3.915594 3.1297657	Helicin is a beta-D-glucoside resultng from the oxidation of the benzylic hydroxy group of salicin to the corresponding aldehyde. It has a role as a metabolite. It is a member of benzaldehydes, a beta-D-glucoside and a monosaccharide derivative. It derives from a salicylaldehyde and a salicin.
440881	2.0190217 12.772466 -1.3514918 0.19429234 1.0604417 -18.299774 2.5663157 6.992029 13.308489 4.0355554 4.667931 -7.6341734 -5.285786 14.018927 3.163251 -1.4463977 8.283775 -3.9549706 -26.362913 13.652742 -8.718856 -16.594624 -12.9490795 -4.6959662 -10.096526 0.2304634 0.56789696 11.106557 -1.1499981 -9.79653 0.9144007 0.09155729 4.3725133 10.160779 16.915827 3.3808875 0.58691764 10.047912 -2.0717099 -3.270805 -7.192964 7.4517517 -0.6143663 -5.441687 -8.4539385 0.44670984 3.094739 2.901356 1.8177155 10.656997 11.937617 -5.911506 8.207667 5.5997 13.434579 -4.314085 -3.7763216 1.6529622 -8.130904 -3.934551 3.8355982 -3.8663902 5.3375583 9.345244 -7.681913 1.3579868 3.1771579 5.7772512 4.2892084 -4.4033155 2.528491 5.2505207 -15.9984255 4.684648 0.027327813 -3.4387908 -17.946087 11.242305 4.953596 5.5963078 -9.078338 -9.425844 -0.676841 4.7887664 -0.36986625 -3.733829 11.64784 2.493006 10.266251 -7.5735707 -4.0899396 0.6237539 3.2096734 3.8472776 -6.529189 1.1578183 11.2432 -0.9832964 3.520183 -3.426184 7.316536 -0.12136379 -15.222926 -2.2077396 8.383243 0.620249 0.33759648 -3.7048242 1.6853305 11.59018 -11.015002 0.004165411 -0.32652524 -0.6714849 14.714643 -6.8275027 -1.0061482 2.0883052 10.459352 7.2275605 10.247673 1.6651239 -17.784557 -3.5975704 9.309907 -18.309853 20.454556 8.84532 -6.8673286 12.761205 4.845582 4.937438 -18.608644 16.633282 24.080627 1.9390278 11.162434 0.15880662 17.18137 18.070269 -1.3382516 -3.1244922 -0.6418755 7.1690154 22.418314 -8.377574 -5.846473 20.808533 -14.633639 1.4772359 10.686722 4.1708236 -20.59377 1.5285182 -1.7110331 4.0600505 18.599464 12.437425 15.670935 -8.317469 -14.6803055 0.46663427 -19.62099 -1.4605253 4.223057 -8.199454 26.224293 9.401801 -13.434989 -3.2937796 8.461051 9.82502 10.6371765 -3.416767 -2.2293193 -3.631876 17.269793 11.666148 3.0219772 3.7494192 -6.4596667 1.2549269 -7.2913675 0.059792664 5.391254 -4.09513 0.40826076 -4.565244 1.7072759 -3.267394 9.480845 7.171483 3.87587 -0.2758767 -2.2916756 7.4874024 2.3561697 -3.2693186 -3.4124923 1.8994939 -3.7372916 -6.04024 7.4518814 12.75591 6.992737 4.2703857 0.44834748 -3.676113 4.4525185 9.472941 5.3521657 0.69794166 -5.6484556 2.9850094 -3.0523605 7.2715883 -0.35289538 4.471838 4.692589 -4.686394 -4.730233 -6.79699 -4.77589 5.9296966 -7.087904 -10.697961 -7.348611 -0.5360859 2.8564858 -1.524811 0.7501638 6.241526 0.33619538 1.4340205 -5.079497 -0.43239045 10.187218 -1.5235759 -8.50573 -6.493557 0.6569245 -4.349855 -4.761295 -3.1875226 8.079545 -1.4771034 2.6313143 -4.862308 -2.1288445 -2.8545616 6.3044815 5.707534 -0.3073451 3.9010663 2.070258 8.912886 0.2888651 -15.343436 -4.717911 1.8351626 -5.396956 -3.8540623 -3.4180155 0.12635316 0.55429566 -3.5723772 5.1300426 1.724007 5.412222 -2.1647804 2.564043 2.2601924 4.575542 -4.2378845 14.882625 8.8193035 -0.29899123 -9.351724 3.0011103 4.4108167 0.34532547 -6.43678 -2.8773186 2.1757472 6.777069 -12.401821 -3.9690442 -4.666137 9.79311 0.25472373 2.5158408 -9.381096 17.460543 -6.408423 0.98611224 -13.731519 -5.484347 0.062200963 4.743956 6.2083545	DTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose is a dTDP-4-acetamido-4,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose(2-).
118797932	1.5921197 12.268714 0.80867547 -2.5321498 5.3891273 -17.093718 -5.7862697 7.8618646 5.901157 6.7990537 6.707291 -12.657386 -2.9370387 10.077282 4.3916774 -2.3900826 2.5706036 -3.1842551 -22.01368 9.022063 -10.203328 -8.711904 -14.224105 -6.4166512 -9.283152 2.881432 -2.2698193 9.164447 -1.2700696 -9.866035 2.048092 1.7178451 2.8189175 6.6014533 13.563766 0.22801659 -1.8553948 10.021128 4.1656666 -1.972383 -6.303076 2.091941 -2.6959019 -1.1534986 -9.630374 -1.6971222 2.641623 1.2298284 0.34160897 7.1988435 9.298296 -3.2760825 5.489453 5.8541303 9.763122 -3.5074103 -0.6697898 -1.7200861 -5.801856 -6.7231874 -1.1356473 -7.243265 6.094582 9.525777 -6.80759 1.4353437 1.139576 2.6449192 0.29270798 3.3123953 -0.3975928 2.3929048 -10.799044 2.7492747 -2.1432054 1.6786034 -10.576842 7.8452377 1.6068026 5.3985543 -5.1211634 -3.3688736 0.8273718 6.847245 -0.11076017 -1.3599436 7.6234884 2.664618 7.658252 -6.8522773 -3.7145145 -1.9140855 2.5291195 0.1160121 -3.546627 -1.6307341 5.7594833 -1.9555084 0.7150514 -0.6803254 3.7130792 3.3743808 -8.192772 0.4351171 2.5758746 -1.9145154 4.7167583 -0.7261193 1.8743174 9.769267 -6.853528 -0.77820367 -5.009753 -2.7825148 9.694586 -4.346211 0.7081378 2.3789272 12.321501 7.4880238 8.995057 0.38100642 -16.44549 -0.4594374 7.849839 -10.53073 19.531498 7.1813846 -3.4511285 7.740538 6.157807 2.9957576 -10.269538 13.349245 17.194574 2.0260975 3.4676077 -1.5931466 13.862745 10.321779 0.9208819 -2.054928 3.807356 8.643615 16.72705 -8.546136 -4.8177857 15.635311 -14.403762 2.3452635 9.918493 0.5804035 -15.670906 1.3861147 -3.7230659 3.3307726 12.012311 10.96876 13.122461 -6.635869 -8.142797 -0.07701107 -12.195304 -5.549472 2.9122896 -9.087848 22.098251 7.395591 -5.9750357 -1.3616685 2.766124 2.187467 8.957054 -4.2938156 2.0517519 -3.0223963 10.304292 2.6074312 1.0314944 -1.9096147 -0.29130805 -1.0206628 -2.5046647 -4.7125287 10.970917 -0.3888476 -2.4054759 -4.737155 1.8357601 -2.550306 12.767457 3.4689417 0.6500537 -3.274726 -3.9027178 3.5157323 -2.1215518 -4.1330614 -0.35497648 -2.2856867 -1.7124941 -6.322156 7.06862 9.063938 3.122472 2.172895 2.5013366 -4.453731 7.973966 7.6199903 1.8796048 2.8288515 -0.7513605 5.3648453 0.06727967 9.845663 0.033995017 6.2011 4.7629175 -2.961815 -2.5902195 -11.300302 -4.9054327 4.014336 -10.654845 -6.546869 -4.0579863 -3.219275 1.7096527 -1.7238371 0.33781958 7.770138 -2.6695242 -1.7682468 -1.2978036 2.6816828 9.722923 -1.4578075 -1.889565 -3.4393172 1.7889063 -3.9295409 -2.1850553 -1.5431126 5.4795847 -2.0075502 0.87995476 -6.702574 -2.55314 -3.2607024 5.9347916 4.6696777 2.3713586 0.781472 0.15328182 7.3523684 0.22670074 -15.694439 -3.91433 -1.1248635 -3.6720653 -4.5179243 -2.0326743 0.80321825 2.9420674 -1.9969527 4.130448 2.7312567 3.3577828 -0.33100337 0.08945269 3.000623 7.287096 -0.3809388 15.005816 1.5696867 2.2388868 -6.916575 -0.11324287 0.2354688 0.8729852 -6.752598 -2.6859694 1.7917943 5.567351 -8.377489 0.6087911 -5.1540847 3.9139457 -4.2142334 8.008211 -1.6170868 8.738943 -4.901561 1.0087935 -9.295799 -2.2974594 2.7930224 1.5924002 2.946625	3'-L-methionyl-AMP is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of L-methionine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-methionine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
11977753	-3.9137783 6.9825892 -4.9586945 -3.9389272 1.4839535 -8.435472 -15.07751 7.13449 -4.237731 4.934604 9.732502 -11.935461 1.6641911 18.368391 5.536501 -4.500814 8.710056 3.7220616 -17.71942 6.2649508 -8.464242 1.7982543 -0.74622595 -10.447188 -1.7971535 -3.563168 -1.7373009 13.085351 -6.251168 -7.896143 -0.20917754 0.2934516 6.694448 7.685518 0.74075997 5.2792683 7.6834116 1.6209478 0.9726455 -2.667882 -2.282284 5.4383326 1.6254183 -6.896018 -5.3552833 -3.5874605 16.529263 -7.389007 1.0759263 1.2995846 11.101712 -0.053833857 5.7668905 4.7968817 -6.495988 -1.4416592 -4.6563463 -10.056311 -9.863336 -4.3955393 -0.9896869 -0.86916244 -0.8032805 4.0630546 -1.7974063 1.7187684 -1.8523977 1.4719107 -1.7504835 6.507375 -0.49156237 3.0975087 -3.6504152 1.732486 -4.9947414 0.9936367 -7.4541707 9.1396265 12.840304 12.406728 5.309086 -3.9174447 3.7950308 4.7563 -5.47173 -0.3634057 5.047241 -2.735804 13.624262 -6.5542803 -6.2784486 -15.010949 0.2677593 -0.16362077 2.2323122 4.1606665 1.511619 0.42693597 -8.829164 3.9858677 -5.7104273 -4.455472 -5.4119425 -0.6246647 4.951312 1.4429455 2.8660557 -4.9178348 0.44773293 7.600169 -5.2222195 -6.3634562 -7.612692 -8.707892 11.439496 -5.7918453 5.6479454 3.6839921 5.073992 10.238803 3.396935 -5.800189 -8.96791 -0.9255313 12.728154 -8.486184 11.592003 9.835069 2.1397495 4.9930964 8.068016 -0.03260248 -13.624681 2.4825385 12.928345 5.323144 -3.5093787 -7.498854 1.4193587 11.094867 -4.160906 -1.9472188 3.4597514 7.866509 16.362028 -10.067751 -5.975168 5.084448 -13.536981 1.4155673 15.957057 -9.54137 -20.516256 4.1810417 -4.889262 -2.0131564 0.7857463 2.94656 1.8597364 -11.669283 1.6768745 -0.8594816 -11.373641 -4.4728694 7.931574 -8.773479 17.150465 7.071573 -3.5221636 -7.1079082 -1.6759043 -3.0020678 14.206734 -4.087177 8.267667 -8.022828 5.911586 -1.8880651 -7.860427 3.0985167 14.012346 -2.4288843 -3.4000292 -4.5383544 8.63812 -2.5112092 -12.098959 7.8004303 -4.2190304 -0.11490418 18.386625 -6.0862975 -2.6093998 -5.4842267 -6.114514 -3.5625648 -0.33381593 -3.7654953 -0.6580268 -1.3530638 8.419009 -14.425094 1.0187763 0.69461024 -0.9791494 7.3193154 0.2208961 -6.065677 14.71547 4.16655 -0.2643215 15.059629 4.610077 10.857449 8.788548 7.637412 -2.5588512 10.922062 -3.4859462 -3.8880816 6.409624 -21.439707 -12.237183 -10.349356 -12.7294855 2.1291704 12.372437 -8.805658 3.9983985 -6.816906 0.7515442 17.7487 3.4187238 -4.517781 -5.2684836 1.2460703 -3.9313252 2.0272563 4.575871 -0.9771708 2.7622933 -13.602792 -7.593465 -1.0215358 -0.61507577 -1.2833496 9.887925 1.2350286 -9.541635 4.052693 4.4099846 11.740433 14.282107 -1.7337611 -10.928466 1.6881403 5.804123 -8.604167 1.5323471 -12.582344 -2.5295763 -2.4213786 -13.203361 6.5276456 -12.255228 -1.4438488 -4.3916187 1.7480378 1.2519702 8.070824 7.5249476 -4.989786 1.9653176 16.849243 20.9995 -9.600525 5.5104566 10.553623 -1.9898393 -2.5561461 -12.815875 -12.817095 -12.355846 11.682084 5.356719 -3.897041 4.595671 -4.127954 5.6682706 -0.33394715 3.6478589 4.449044 13.841709 -8.056324 3.1866355 -8.397199 0.59432554 7.3544326 0.93854225 5.3463855	Dactolisib is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is an imidazoquinoline, a nitrile, a member of quinolines, a ring assembly and a member of ureas.
22642042	-1.8909855 1.7899455 -0.78940576 -1.458994 1.7342721 -5.0400696 -4.3022423 2.4649694 -0.78411996 1.6045771 3.7406867 -2.6925569 -0.13152036 3.7065482 3.3817396 -2.8352845 -1.4988602 0.08678272 -5.9009004 2.9855072 -4.6584425 -0.88001215 -0.41807097 -3.005791 -0.85590816 -1.1819311 -0.7899543 3.2596893 -3.9141347 -1.4015951 -1.5612754 -0.7792208 0.8172953 2.27218 -0.44099504 1.8131684 0.98109865 2.1361618 -0.44955456 -1.5460898 -1.2715999 1.0564622 1.8472142 0.76623654 -2.3140035 -1.5776762 4.6380205 -2.938875 -1.6407386 2.1442423 3.4141796 0.53380424 3.8343115 2.1207027 -2.0118515 1.0824727 -3.1297195 -1.2783886 -3.5240827 -0.9036217 0.49541003 -0.5074983 -0.8272232 0.036091298 -2.1282892 0.8423408 -0.09253944 -0.70694107 0.8456765 0.91072947 0.26675773 0.59003377 -0.5125039 0.026049875 -2.5208588 -0.7279232 -4.6229434 3.9022856 3.2178726 4.370103 2.027695 -1.4713212 0.47262153 -0.32820827 -1.6200424 -0.6481457 -0.45203644 0.25100023 4.178249 0.17812048 -1.6461504 -2.5545828 -2.008462 1.0236955 0.0979542 0.16775347 2.4867535 -0.38786864 -2.6690795 0.45758718 -3.392659 -0.041671395 -3.0914786 -0.86070526 0.970419 0.6153701 -0.57281315 -4.1025367 0.7131477 0.7106257 -4.204372 -2.2491837 -0.70092565 -2.0369873 3.0854943 -0.3486779 2.151688 1.4366847 0.5192887 4.0036325 2.660773 -1.1686454 -4.023614 -2.9237392 4.3131275 -3.2432199 4.236732 1.0885615 1.7407672 0.12532075 2.0201554 -0.38552886 -1.9415789 1.2068406 2.5459094 1.8740896 1.8825239 -3.773384 0.8426164 2.7283785 -1.7935041 0.9303162 -0.35955983 0.6991123 6.2105474 -3.0854824 -0.6358573 1.2455662 -2.1617026 0.24195874 5.2013116 -2.5596218 -2.8242695 -1.8230133 0.2755567 0.5451627 1.4182602 -1.0424604 1.2064652 -2.254455 -0.21567334 0.58485377 -3.3086863 1.0006673 2.000855 -3.3824985 4.7008047 0.5283351 -2.3025515 -1.5975862 1.628536 -0.77163184 3.9874427 -1.0435784 1.0886601 -1.8608278 2.9357064 1.3207175 -1.2489116 -0.81177264 1.8083171 2.996206 -2.7198231 -0.6675276 2.6985006 0.7383925 -2.3903453 1.7966908 -0.83798516 0.5505547 5.6137195 1.1891766 0.8881462 0.35173434 -2.6473982 -3.1366656 1.9330848 -0.42863554 -0.83359355 -1.4231682 -0.33944002 -6.240062 2.8119035 2.94873 0.21026306 2.7614787 -0.5462537 0.72323513 3.843599 4.105415 -1.8289974 2.1743536 -0.014793381 2.499711 2.177901 0.45584515 -1.1036184 0.21979827 -1.836327 -1.0764503 0.06628651 -4.797293 -4.4838724 -0.9975671 -2.1392605 -1.2970531 3.3072784 -0.14311057 1.6468685 -1.17942 -0.9334428 5.482162 1.6686376 -0.24844465 -0.36336443 0.8344574 0.034498423 0.28295025 -0.60865897 -0.3704616 0.7595361 -2.8301702 -1.6863154 -0.617846 0.14927684 -0.016753808 4.725522 -0.7938294 -2.342275 0.00010565668 -0.30706215 2.6718447 3.0078535 -1.2247689 -3.7455869 0.33248043 1.1951348 -3.5942645 0.1679199 -1.9497981 -0.13062696 -1.0136638 -0.74709034 2.1243079 -2.2557023 -2.4497962 -2.5608795 1.7652913 0.21971563 3.7779808 1.1027792 -1.631237 1.3583958 6.25738 6.969107 -2.2974203 2.727234 0.4937568 1.1996449 -1.1702307 -3.131978 -4.16542 -3.596595 4.103031 4.9754615 -3.3832643 3.7747374 -1.6734835 2.9013727 0.114722714 4.5716047 0.49461445 3.6024919 -1.4151063 0.79441476 -1.5080489 -0.55162585 0.1766398 2.2613244 1.6379329	3-hydroxypyridine sulfate(1-) is an organosulfate oxoanion that is the conjugate base of 3-hydroxypyridine sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 3-hydroxypyridine sulfate.
86289107	-1.0513107 5.3693447 1.2355534 -0.1383364 1.456329 -8.674339 -1.02339 3.9186964 6.1780853 1.7386035 2.3005147 -6.3742504 -2.2327046 7.999736 1.3928113 -2.2706702 2.452388 -1.3879926 -13.499247 6.004343 -4.545135 -6.066805 -7.500154 -4.3413615 -3.6152098 0.8917049 0.28453428 3.4950633 -0.9559508 -3.9354796 1.0553349 -1.535226 2.8645155 4.1305885 8.005937 1.3022454 -0.012435913 4.8115983 0.6480888 -1.5846179 -3.0741796 -0.6160959 -0.702918 -1.2006072 -4.0058064 1.0346344 1.6400596 3.4275918 -0.66148245 6.1572857 5.7238016 -2.8155677 4.3238053 2.6671019 4.4213843 -3.591734 -1.4503957 -1.0584738 -3.615739 -1.0353459 0.047398306 -1.7269512 2.4787679 2.503959 -3.1301692 0.89894634 -0.8133406 3.185508 -0.48533508 -2.3044207 0.61216474 2.2307885 -4.2530146 0.53146863 -0.99203074 -1.4399035 -6.330815 5.6402507 2.6061935 3.6116567 -2.2592986 -5.0891876 0.5514018 3.2890177 -0.20849732 -0.9432963 7.3470893 2.8782246 4.057722 -3.0472372 -0.947551 0.45396164 0.84635997 0.3922176 -2.1318948 -1.0967433 2.8378026 1.0349954 -1.3407742 -1.5940783 1.0217371 0.66591936 -8.314246 -0.11361553 5.681604 0.43800703 3.767556 0.028698098 0.6186079 4.0954027 -3.2653375 -0.35988384 0.4437307 -1.507906 7.137687 -3.666908 0.020913854 0.039476663 5.134991 5.6907883 6.392659 -0.09499942 -9.239898 -2.4564717 4.374319 -8.484247 9.368034 3.4259818 -1.9298484 6.3506165 3.6354456 1.0866036 -7.255111 7.0877647 12.529557 1.3128314 4.745139 -0.7701608 8.5045595 8.631402 -1.7567533 -1.1057202 4.3129654 4.44597 11.068079 -1.541547 -2.7663043 9.148128 -7.3361135 1.5149614 6.3128343 1.9835545 -11.709883 -0.39680147 -1.135314 1.6426417 9.81869 4.497154 7.598755 -3.9379354 -6.8290043 -0.8622002 -8.611299 -1.9825146 4.0270553 -5.034318 13.851054 4.210627 -4.917296 -0.28487572 2.440646 1.9287908 5.982735 -4.0869994 1.3921221 -0.60162187 6.410855 3.6875687 0.6689947 1.9771069 -1.6765873 0.351048 -1.963211 -1.3001832 3.7582767 -4.7486773 -0.29809558 -2.425669 1.3513095 -2.1246748 6.6866364 2.648919 -1.4194655 1.1631827 -3.539588 4.529205 -0.5721703 -1.0748651 -0.15082143 1.0611072 0.60331815 -3.7387323 3.4961991 5.279623 2.5173397 0.9379639 0.7680011 -3.028237 2.469742 4.387662 1.913856 2.4521074 -1.535709 1.4162838 -0.55018437 3.821012 -0.5320441 3.256814 1.25518 -4.489166 -1.1036608 -5.348856 -2.328082 2.198005 -4.7972493 -5.2591076 -2.6410902 -3.1115723 2.0457406 -2.0240972 -0.40716755 2.368026 0.5435784 1.7309414 -2.305731 -0.8475145 5.1674776 0.9129448 -2.113098 -0.37844187 1.4791962 -5.5002623 -3.6534684 -1.5985106 3.2626724 -0.06769193 1.6915977 -1.62789 -2.5158422 1.3154389 3.8743563 3.5591474 0.6016579 2.1810846 1.8241454 3.2802334 0.560067 -10.140068 -2.7630954 -0.73675966 -2.0963907 -3.3786883 -1.7069274 1.4917779 -1.5845622 -1.7168381 3.2976718 1.9880357 3.540414 0.84914404 1.7946271 1.8388993 1.3853213 1.395902 8.38927 3.8255816 3.1610436 -2.1791008 1.1737845 0.7408448 0.035999067 -4.38728 -3.6590626 -0.024176117 5.7525983 -5.264223 -2.8792605 -2.0302806 6.278057 1.3475736 1.5697901 -2.2521195 9.942758 -2.766143 1.8948994 -6.4508996 -1.1997298 -0.7738469 3.0950322 2.1542153	5-aminomethyl-2-thiouridine(1+) is an organic cation obtained by protonation of the exocyclic amino group of 5-aminomethyl-2-thiouridine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-aminomethyl-2-thiouridine.
9253	3.158906 1.6211741 -0.41503075 -0.3091342 -1.5989221 2.5249338 -1.5205351 0.79957664 -2.7718966 1.5210056 1.674428 -1.280726 -0.5420864 1.2202376 -1.3868139 1.0316427 2.6216385 0.6338682 1.4477261 0.4263261 -0.7620678 1.7421596 -3.0513997 0.42154813 -1.1821384 0.8179246 0.8329351 2.5630703 0.49915856 0.028195586 1.5682828 0.90726554 -0.5498156 1.2361399 3.080077 -2.1655214 0.4735233 -0.89638096 0.23525377 -0.59081066 -2.3933926 0.120863914 3.4115589 0.2525106 -0.08158974 0.7785425 0.85499287 -1.1472871 -2.3813403 0.08724905 1.6570978 0.28738976 -1.4457083 -0.60586023 -0.58041877 2.0934393 0.6855001 1.8168709 -1.1524202 0.27798542 2.336213 -1.841665 -1.2013634 1.6089002 0.9635845 0.9672105 -0.6040641 1.471314 1.1028647 -1.4974531 -0.5314107 0.44106182 0.72408336 -1.0565318 1.0799257 -0.7322633 0.74126583 4.021854 0.82363397 1.1613908 -2.6528227 -1.2039429 -0.816731 2.766903 2.1194422 -1.9078152 0.047428828 -1.962934 4.6614823 -1.7847228 0.5149681 -1.3133156 -1.1479304 1.7981064 -1.4499948 3.3560443 -1.5055273 -1.1513562 -1.4499967 0.76124877 0.19765377 -3.1272023 -2.2036357 -0.087946065 1.0423912 0.8799825 -2.4098358 -0.82700044 -1.3595052 1.1596061 -0.5873151 0.47634125 1.6497107 0.89863944 2.2200584 -1.5077411 0.024913214 -0.66752386 1.850451 2.1859734 -1.1442174 1.1317781 -1.2837361 -0.82566243 1.3257265 -1.3748509 1.8002563 -0.19241363 1.0676553 1.8627795 0.59718984 1.8403778 -4.0650654 2.8829615 2.525658 0.2648242 1.589584 -0.05874879 0.46063665 1.6305351 0.9665767 0.014519654 0.94795084 2.0565128 -0.37591225 -0.08471396 -2.1983385 3.3870473 1.041262 1.46447 -1.9995183 0.7838694 -0.41614297 0.29387882 -0.18645994 -1.2485878 0.012160167 -0.006989464 0.9346482 -0.9173638 -0.3356202 -0.39982197 -3.2145195 -1.4686089 -2.323774 -2.058688 1.9887235 1.8519278 0.49851775 -1.0135814 -2.5332553 -0.4972586 0.8851137 -0.79006463 -0.96496373 0.32776836 -2.5963151 0.6595849 -1.8029544 0.12184435 1.1990983 -0.16262478 -1.5638942 1.7533565 1.2527657 -0.42349166 1.7374573 -0.68227583 -1.9603682 0.8412257 1.3521454 1.8125093 2.8954065 -1.1163212 -1.956958 0.8945027 0.03678567 -0.8891395 0.13473698 1.3973238 2.5367799 0.37223238 0.6650428 2.0379133 1.3487586 1.5907636 0.66162115 0.7227897 -1.2248966 3.3082829 0.89065117 -1.7068355 -0.86681277 0.40667203 2.0669446 -0.4518336 0.06088429 -3.6872125 -0.6433603 1.477238 2.0659335 -0.98556024 -0.44578835 -2.5941615 0.4689169 -1.1179168 -1.3131393 -0.9982457 -1.1323732 1.2992578 -3.2811399 -1.8732966 0.93143934 1.2035267 0.3942707 1.9592755 -0.39495596 0.2989586 0.47980902 -1.7930704 -1.7354728 -1.5852481 -2.4636586 0.4890667 -2.7426553 0.46417028 1.7672664 0.6376558 -1.4928012 -0.008342527 1.6501741 0.70582837 2.2250748 0.3405919 -0.43946713 2.0371597 0.6796378 -1.9090838 -0.47089693 -2.227316 -2.9841335 2.14927 -0.9911749 0.7228899 -1.640323 -1.1431993 -0.55982643 -1.6103067 2.9378235 2.723767 0.4326495 0.24847327 -0.56906134 1.2808479 1.6986526 -2.2886736 -2.4310195 -1.8423867 -1.6306701 -2.3200607 -2.0258195 -2.276851 -2.0184762 -0.15947036 0.107376665 -2.3021662 -0.79078704 -2.7390075 0.8164693 1.2845314 0.3113643 0.4784286 -0.086983144 1.5957761 -0.30650282 -1.4665025 0.45303905 -0.9114617 -2.1396327 1.8952913	Cyclopentane is a cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes. It has a role as a non-polar solvent. It is a member of cyclopentanes, a cycloalkane and a volatile organic compound.
3707990	2.0411975 5.2495947 2.157677 -2.0071602 -0.1460375 -4.7787585 -0.68369097 2.7269628 0.78659284 2.0094802 3.9613333 -2.2069712 -2.0662389 0.55445766 -0.1020724 -1.5874171 -0.23217496 0.0024292842 -5.1276145 2.307434 -4.2567396 -3.5950255 -3.091995 -2.1896818 -3.361315 0.7974721 0.1905413 1.596385 -1.7304137 -2.5231736 -0.52329654 -1.7706848 -1.328533 1.9049634 3.9110522 2.4902034 0.15950747 3.7169456 -1.2649809 0.15109296 -2.8033931 -0.29486954 -1.2437654 -2.249693 -2.4879167 1.8296441 1.6319273 0.69685125 -1.319914 1.3667064 4.5515924 -0.060357735 2.7069976 1.1696792 3.1694634 -1.541119 0.82875395 0.20867449 -2.8498693 -2.4724457 1.391624 -3.287586 2.5669522 3.0306826 0.9817784 0.37410283 2.2388809 -0.9884895 1.4821756 -0.19703487 0.06478652 2.31768 -2.7570934 0.5985595 -1.3168082 0.3258051 -3.1975048 1.8553572 0.8643449 1.0965041 -1.5098925 -2.4117138 -0.40354168 -0.54038054 0.13162166 -0.87414426 4.296935 3.1904466 4.4378567 -0.1290389 -0.74104124 -0.19045912 0.40525734 -1.2634269 -1.4447682 1.9801741 3.0956502 -0.060978055 1.3637656 0.58092403 3.4443018 1.5563052 -2.6400232 -1.8766341 -2.1298308 -1.5147192 -0.8078408 0.5495045 1.908461 2.263747 -2.9209096 -1.9880799 -1.5184923 -0.24664153 4.1068373 0.5519448 -2.0592186 -0.7458248 2.2874908 1.0664613 4.1743255 0.5588902 -6.468562 0.027268352 1.384536 -3.327978 3.769226 4.4667034 -0.513988 2.598682 2.0602694 0.643776 -3.0507584 2.4554634 4.3272595 0.12780517 2.5840847 -0.095775135 5.659628 0.9666251 -1.1889282 -0.6644367 -0.6290134 2.5034876 5.4962425 -4.6339793 0.42160922 5.436155 -2.5109456 1.3881164 2.594044 1.1827981 -4.6307316 -1.0136567 0.17217821 1.8071588 3.5783796 4.6065354 4.296961 -0.80573344 -2.6387358 1.0064116 -2.7743573 -1.9151053 2.2716427 -1.9978062 4.706194 0.20005345 -3.9258459 1.8223076 2.4852984 3.852338 1.8948815 -2.0808067 -1.564592 -0.8309442 5.466385 3.1935365 1.6851368 -2.8578105 -1.3638475 0.5098525 -2.806601 -0.28340226 0.7195414 -0.19617432 1.3354764 0.17969134 2.041079 1.1285776 1.2403965 4.752279 0.04697582 0.46742263 -1.7490602 0.6374625 2.0097876 0.36830717 -2.0792217 -0.43934494 -2.9837813 -1.1407391 2.852555 3.6101463 2.1415153 0.39461023 -0.4856891 0.38716894 2.0602884 3.0621955 0.26341683 -0.69870025 -0.9916237 -0.5746776 -2.1906471 0.25357297 -0.4884478 1.2615324 4.8547673 -0.7146013 -1.6383523 -0.38124675 -0.47823054 2.7596993 -3.706219 -2.6839406 -0.9132983 1.1032724 -1.2261528 0.359406 -0.03265956 2.762983 -0.4947579 -0.69712865 1.0217593 -1.730136 3.7525697 -1.2137103 -1.8252923 -1.2915301 1.4295673 -0.26216543 0.8669146 -2.6816645 5.352788 0.74938 -1.5185378 0.38695014 0.9348935 1.2098521 1.9684548 0.7614269 0.6609404 0.028461143 0.43629193 -0.7260786 0.9270734 -3.6882572 -0.88112533 0.36175704 0.8075834 -1.1017718 1.682822 -0.99980146 2.333777 -0.9176186 0.3319284 -0.7856436 2.2398925 -2.2952228 0.58098674 1.747509 1.0225683 -2.1969957 4.834355 4.4635177 0.32543087 -4.943431 0.9839085 1.2397159 1.5406274 -1.8131039 -2.2719727 -0.4460579 3.680396 -2.4261622 0.44905964 -0.8145334 1.6653438 0.048292533 3.104914 0.00094889104 3.0618038 -2.612287 1.1387022 -2.9333644 -2.6750557 1.403271 2.3979115 2.722346	Poly(glycerol phosphate) anion is a polyanionic polymer obtained by global deprotonation of the phosphate OH groups of poly(glycerol phosphate). It has a role as a bacterial metabolite. It is a polyanionic polymer and an organophosphate oxoanion. It is a conjugate base of a poly(glycerol phosphate) macromolecule.
126456551	0.8373727 14.608388 -9.250609 -5.3075995 -11.267317 -0.42157865 -9.933181 5.017506 -2.0371888 3.1894794 6.2092485 -11.901983 10.911923 27.879866 2.2086432 -7.81441 13.085512 3.0207953 -19.627867 5.7748313 -3.4501715 -6.9134684 -4.1728616 -12.2459 -8.846323 -0.9114623 1.9462615 13.7966385 -8.42014 -8.739945 -4.216255 -1.288964 3.5741384 11.915138 10.7130785 12.051403 1.5873883 9.053373 -1.0269858 1.5544443 2.7692568 -4.9977827 1.3773072 -13.2762375 -7.60099 -2.9786506 2.621034 -1.4022142 1.0486556 1.4237933 10.765845 -3.530966 6.730483 14.000578 0.21660975 -0.19754174 -1.4055084 -6.8892198 -1.971058 -0.28195366 -0.38940704 -1.8488929 -6.846846 13.042368 -1.6409887 2.0674431 1.2678652 9.958323 4.054263 -7.0799537 9.871671 5.377542 -13.683676 -8.16287 -1.8313539 -2.9992325 -13.1894865 16.564663 18.390099 17.356098 2.5220635 -9.558686 9.052595 13.489446 0.3441058 0.8670929 0.79506433 -1.4943213 10.7113695 -11.927074 -10.098617 4.239515 8.551331 -2.3144126 -6.0083137 7.960213 3.6787932 0.3956194 -3.9436696 1.5629866 4.983672 -16.234283 -15.778156 -6.7228107 0.5408972 3.0207617 6.630693 -5.099345 2.7574017 3.2985728 -3.637136 -1.9752445 -16.503328 -11.047183 0.78643465 -2.3114872 1.050422 -3.8218446 5.37073 14.033322 9.607399 -2.7643173 -10.493226 -5.7254624 10.177976 -17.703636 14.493864 0.62699735 -0.51390374 8.293759 11.317021 -11.994645 -15.788646 -3.9182053 21.037308 1.3782469 4.4157953 0.26290157 20.336565 16.04557 -5.5306745 -4.0982733 -2.9418907 10.904296 11.536027 -11.109107 -7.230069 8.927778 -12.130832 1.4653926 2.7637749 -2.6763494 -37.211384 4.4837065 -0.7766069 -7.6347585 8.344521 12.920024 9.134612 -14.205645 -4.869666 11.360681 -6.506636 -6.3415 8.48624 -2.9162486 7.5817113 11.526679 0.29430172 0.82373595 -4.4616117 3.5920594 5.432407 -5.356247 1.1963832 -2.0125077 12.302024 2.9386477 5.161412 9.732262 5.3103147 -5.774855 -7.346593 -8.5825 9.085467 -11.928673 -20.35662 9.903215 6.1463895 0.6523453 18.28608 13.439339 -0.29697663 -6.4086957 -3.1652012 4.1668844 8.60692 -5.806008 6.198546 -0.62095964 -2.7081907 -7.5784206 4.582623 6.121215 -6.2259126 1.2362287 1.8677294 -14.276858 11.344979 0.6697663 4.347817 18.9197 12.145274 -1.7136065 14.211941 -4.2683544 3.4589155 1.8406389 5.0629873 1.1449516 0.8601845 -8.763742 -8.931987 5.5665636 -22.13713 -2.6196327 9.504668 -10.478354 1.099267 -9.701061 2.2870276 8.8396225 9.01483 -15.321088 4.902223 -2.9374013 8.169802 -1.8961936 3.3268692 -4.241947 4.1187973 -8.967162 -6.910567 -5.8484144 -1.4628763 -5.0661526 4.9812922 3.1183429 -1.6506107 2.0441155 11.703349 6.3094525 -0.6104505 3.6317308 1.3946009 -0.928173 15.907904 -7.948558 -4.4045095 -14.480034 1.8063968 -10.786275 -13.503427 1.1026033 -15.3782 8.951357 7.7425594 -2.3265486 1.7795931 2.7888288 -5.42119 3.0270026 8.42463 12.071816 -1.1548058 -3.984695 6.458702 14.682187 1.7873542 -12.372768 -19.738213 -3.8121796 -9.009621 5.705673 7.2475657 -5.2540693 -4.2741327 0.6304463 13.082074 -2.6063397 1.8392731 2.2427864 14.249442 -2.566222 2.7265902 -5.0394526 6.831723 2.9058611 -0.19036674 7.274151	Biliverdin delta is a linear tetrapyrrole obtained by the enzymic degradation of heme by Pseudomonas aeruginosa heme oxygenase. It has a role as a marine metabolite. It is a dicarboxylic acid and a linear tetrapyrrole. It is a conjugate acid of a biliverdin delta(1-).
2724405	-2.6238174 5.930078 1.5662807 -1.5916559 1.4416645 -13.119915 -3.6099136 1.8630563 2.3639908 2.825254 2.6348457 -5.543082 -3.5144305 7.2158155 5.2651205 -1.8359838 3.195353 -2.9717162 -15.18031 6.871031 -5.2795725 -6.4559884 -3.3214273 -5.9008136 -2.6872525 0.5384307 -1.0280839 5.834132 -0.6655224 -4.488031 -0.04126005 -1.0592574 3.5268102 4.546836 5.9691176 2.0445547 -0.5861231 4.703155 1.2564106 0.0105055645 -6.62744 3.1154418 0.44918066 -2.1468763 -1.3899927 -1.3231317 4.8139367 0.41038337 -0.8219658 9.831766 6.373375 -0.8509847 5.393834 0.96061355 4.0080614 -0.4228608 -4.472684 0.46708128 -4.365242 -0.19635154 0.26634744 -2.495427 -0.86148834 1.9081037 -2.9466631 0.539433 0.05654168 1.1584929 -2.01514 -1.8741537 0.37257138 3.909994 -3.416125 3.176076 -0.8644952 -3.35164 -8.595385 8.512025 2.0990546 4.376717 -0.5874 -4.7162557 -1.0089939 -0.3251191 0.45340398 -1.168483 4.702037 -0.7580023 6.6573358 -3.1006846 -0.9783211 -5.474502 -1.0901194 1.4007893 0.98971957 -1.9672388 2.9440832 1.8952007 -4.3169174 -1.1499065 0.53134626 -2.3121448 -7.537506 -1.0365613 5.9943714 2.674965 0.3630463 -2.7126892 2.3533018 1.4747763 -4.0458646 -0.08892657 -0.0023341477 -2.538849 10.311598 -6.1901817 0.020999819 2.0851915 4.79181 5.9504266 4.5030394 0.6725355 -7.85038 -2.4809406 7.2009144 -11.443197 7.234607 6.9110656 -5.271677 3.007894 1.8856202 2.4211664 -7.9531975 5.2500305 12.344053 4.916167 0.54914033 -5.320196 4.8325033 8.145725 -5.0050597 0.23897068 1.7419837 3.938549 15.253303 -5.3432727 -3.8612015 6.1014085 -8.375195 2.5670328 10.828775 -2.4172115 -11.121647 2.4218805 -1.9746706 3.330618 8.409608 2.7626019 7.6968203 -6.9653254 -6.7165766 -0.46400413 -5.2005534 -1.8562227 6.269943 -2.0874875 16.930445 4.643517 -4.99175 -2.504667 2.8218768 2.5659611 6.725412 -2.1419594 1.7678152 -1.8707902 6.9178348 3.5051017 -5.0872207 0.030050218 0.3460903 0.90235674 -7.928891 -0.843224 3.0630777 -1.1636341 -2.7657118 -2.454867 -1.6099334 -0.6584438 7.57983 -0.36543566 0.4071833 1.6570286 -3.8690622 1.4796298 2.8939857 0.5326768 -0.6196161 -0.36813068 2.0173876 -6.7911296 3.732206 6.4909854 2.408951 0.48696703 -1.686626 -0.9651053 3.8044143 5.4660783 0.020774558 3.332323 -3.0259538 -0.3265009 1.0641906 4.432234 -2.4033275 2.3806093 1.5548505 -5.273084 1.0369954 -6.78714 -4.316534 0.7563405 -5.207321 -3.5985932 0.35627118 -0.005766511 3.517689 -0.8922702 1.7794994 6.9420557 2.981622 -0.59244967 -3.8284516 -0.4666615 2.861414 0.63446075 -3.876882 -3.097404 -1.7726104 -4.376106 -2.5590253 -0.50213414 2.6379797 -0.04839367 2.5294507 -2.9756377 -4.198327 1.2385913 1.8564998 5.4019136 0.14231908 0.8071027 0.242027 4.2569304 1.9365124 -8.183942 -2.6524236 -2.472399 -4.6910486 -3.725153 -1.8581958 2.7998297 -3.6604972 -2.6765454 0.9194794 1.9937139 3.6171389 2.7668157 2.0299013 -1.0349652 0.8772607 5.710977 12.712945 4.100285 2.0451136 0.78608346 3.2441466 1.8503268 -3.3528256 -7.067802 -2.4413965 4.317205 5.882447 -5.291605 0.72101223 -3.2752647 8.1915455 1.5284193 2.0730157 -0.84324014 11.084417 -1.7006626 3.4636915 -7.619594 0.13466103 -1.7704347 3.9237509 4.0045576	2-naphthyl beta-D-galactoside is a beta-D-galactoside having a 2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It derives from a 2-naphthol.
91849319	-2.0635898 9.764977 5.7807636 0.36359102 1.2713976 -25.142185 2.3400419 -0.9788821 15.641001 4.5448327 -1.8791751 -7.103972 -12.080434 10.155642 6.1477695 -2.7250438 6.449723 -9.716506 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.205083 6.6143055 2.3704212 -6.76058 2.215778 -1.1922061 4.4125423 10.64826 21.612852 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676752 -14.919444 3.7696133 -2.411862 1.9644978 -3.5888467 1.0260633 -0.81063986 7.948202 -1.18456 25.397507 8.108898 -3.349309 11.587837 0.17547329 18.08666 0.9401362 -4.962502 10.897422 -4.13095 -2.1105661 4.8483095 -9.430393 0.4831769 6.732959 -6.5756145 -1.121744 4.0510726 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708822 6.0016313 1.5792538 -7.4808197 -18.778946 14.5426035 -2.4806962 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109303 12.039173 3.2024045 8.492265 -4.8777957 -0.8040017 -1.7426518 -0.47096908 2.4569402 -0.786782 -6.379715 10.572631 4.461856 -0.024191007 -4.386026 10.695211 -0.51425904 -16.574554 -0.29122794 12.221344 5.652648 0.42368227 3.5835016 2.7334888 3.986465 -8.208828 7.665515 6.616148 -3.5655181 17.857899 -11.711646 -5.8087354 5.242925 13.029786 9.221865 12.117586 3.396108 -15.2781105 -4.6969204 5.992447 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.7951474 4.718785 -12.701147 17.519434 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.9626519 5.6210527 4.1253657 26.9303 -7.1906304 -10.440322 18.550915 -15.252853 3.3031316 12.598665 4.5629306 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.48181 22.842836 -5.5613875 -20.946596 2.0220387 -9.382184 -0.96448976 7.034372 -2.9003053 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821802 -3.900061 -3.4079628 2.4606557 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.6616962 -12.485176 -0.47631443 1.7753136 -5.0790567 5.5634923 -11.128672 3.085444 -2.3031793 8.164759 6.598734 2.4498441 8.263756 0.97093827 10.112076 1.5765296 1.5789735 2.1994355 2.1389039 1.7463208 -1.2668686 6.7114873 15.190016 6.9104986 -1.4055619 -4.076689 0.34784514 -0.34836137 10.170877 3.3217762 -2.3562279 -10.27143 -4.705947 -6.9560127 9.837888 -2.529979 1.1038871 6.3642783 -9.171962 -3.1189177 -3.2493122 0.24292327 11.618442 -4.1640487 -12.765195 -11.9555435 2.1107736 6.83987 3.8187387 1.3634398 2.7606924 4.4620786 3.4438949 -3.9811432 0.82010084 14.689736 -0.3664475 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091952 -1.1593833 11.165529 3.4968185 1.292162 -8.9001465 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835398 -7.0151844 3.6926045 -0.10233514 2.2739282 -5.360997 9.611773 4.8704286 10.340719 -1.1075387 0.85023534 1.7847211 0.47953257 0.2612836 18.720427 18.864527 -0.71344286 -8.496692 8.579224 7.490247 2.3269534 -4.9503946 1.59944 -0.84839857 11.90812 -10.640167 -7.5221286 -6.212194 14.596338 5.002859 3.7617486 -6.51844 21.487717 -1.0365297 5.612374 -16.556736 -2.1216745 -4.942772 9.6094475 4.876828	Beta-D-Glcp-(1->6)-beta-D-Glcp-(1->3)-D-Glcp is a glucotriose consisting of two beta-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) and (1->3) glycosidic bonds. It derives from a laminarabiose and a beta-D-Glcp-(1->6)-beta-D-Glcp.
12450	2.4100018 9.148912 -5.2199 -2.8564959 3.4900749 -7.327304 -12.097826 4.028705 -12.104265 11.9889965 10.91115 -9.1986475 2.5393312 8.389449 8.867926 -7.129852 2.1630816 1.0686464 -11.424071 4.496431 -7.7941628 -4.734434 -0.17039627 -5.6193438 2.7112424 1.1181785 -4.036991 7.7675157 -0.54313654 -12.899415 -1.4267749 -3.4026978 -1.8436756 4.828335 1.5484486 5.2315345 1.1040972 8.282893 1.4866129 -0.6471042 -3.270521 0.88878083 2.7818644 -8.69961 -0.99112713 -1.3881508 8.821944 -6.3268657 -3.7333546 5.802083 12.474755 -0.9311767 9.139705 6.240096 -0.2826013 -2.4661744 -1.9898518 -8.934168 -7.312535 0.4428824 6.5190487 -5.369453 -0.8859011 2.7457397 1.4385757 4.343162 1.1776222 -1.9275866 -3.0164294 3.2098665 -1.6298544 -2.9343529 -6.28833 3.0885038 -1.7601217 -2.9585502 -1.1512856 5.5215755 8.826137 4.799012 5.1689963 -3.1186786 0.54035115 2.6354575 -0.014782965 -3.3612833 5.0507 -2.6244726 9.720356 -1.1012738 2.1177778 -3.427136 0.72311085 -1.744786 2.5181293 3.2456756 0.48465598 -0.3460393 -4.774688 -0.6022716 -7.328341 -5.140753 -5.3574905 -1.2497658 1.6918865 2.6491926 2.7384713 -6.67755 0.8934784 4.9133763 -8.321017 -3.844671 -10.086705 -2.8317792 5.483469 0.6318543 4.360554 5.0339723 -0.39177868 7.9373207 7.004206 -4.2536917 -4.0322022 -1.9561033 13.0681505 -10.954224 7.1293755 8.368349 1.8816378 6.7914176 11.948281 -1.6301799 -10.610222 4.1468506 4.5319357 6.5385795 -1.2657893 -6.2024245 0.6335735 4.9271646 -5.099267 0.79569334 -0.9254791 1.623813 10.994826 -6.916203 -0.13557757 0.19734603 -6.8004823 2.7531216 9.671782 -11.793759 -15.239649 3.6500382 -4.824135 -4.113451 3.7042751 0.23204935 4.1994534 -6.434018 -1.0899311 -1.2138559 -7.6504016 -3.077298 11.850708 -0.8656588 10.478725 7.943717 -9.130675 -1.7665527 4.3944345 3.125038 6.4566817 2.9739976 5.720983 -5.3110676 9.757526 2.1659098 -11.006072 -1.4727756 9.680661 5.82353 -8.534358 -4.849491 5.2615495 1.4141557 -14.552993 9.399433 -2.2615345 1.573012 6.589686 -0.10210675 -2.7806933 0.09786847 -5.385254 -4.994759 7.161958 4.0606565 0.5714372 2.63611 -0.5212367 -16.576199 -0.6936455 3.3570282 0.64271194 2.0871096 2.913178 -3.6462393 4.9661036 4.739553 -7.061494 13.953142 7.9225554 -0.88830584 7.8828936 0.7501318 -4.363323 2.6277092 -0.85096043 -7.3159966 1.859788 -10.904018 -9.30928 -3.6307802 -9.49962 1.7220715 9.174655 -4.171534 6.6301546 -4.3750944 5.5801926 13.108471 4.459296 -7.4136143 -0.03197091 3.7681637 -1.866671 -0.62514925 1.9215983 -5.0634727 -0.65798634 -3.0099046 -1.9267015 2.68265 -7.401821 -4.565205 8.626303 -0.42314237 -9.000697 4.1406775 2.570991 8.468323 7.711484 -0.16141263 -3.1033056 -1.2973953 5.8418865 -0.5495486 -1.2206244 -11.297131 1.0804586 -1.4219009 -9.538261 2.3868906 -5.668774 -0.53139836 -2.2449908 -1.9286498 3.4858403 8.806805 2.2933567 -3.9467347 2.4668496 7.419368 11.953949 -8.1133175 3.2606306 8.8754225 6.4635553 -2.185567 -8.9526205 -7.912575 -2.5181155 12.127044 8.008291 0.0928271 7.483794 -2.9717379 4.002758 1.6367543 0.96692526 6.398942 7.9706306 -3.5148056 5.3259754 -5.282924 5.990554 2.7035923 -0.47469252 7.2066145	Brilliant green cation is an iminium ion that is the cationic component of the histological dye 'brilliant green'. It has a role as an antibacterial agent, an antiseptic drug, an environmental contaminant, a fluorochrome, a histological dye and a poison.
135883864	-3.3357384 5.285874 -4.0790195 -8.367171 1.0121099 -12.773608 -5.4388494 4.5618834 -7.5869703 7.648054 10.548983 -12.636155 4.119203 1.5043249 5.555345 -4.7494063 3.5546677 -2.1130643 -16.454773 8.280662 -9.492381 -8.76932 -3.1978707 -10.936329 -0.7757322 1.3123249 4.5285797 7.005348 -7.0627246 -11.860873 -2.970851 -2.9358509 3.8446462 8.052826 -0.58983797 8.786334 0.20262705 7.0162272 4.049335 9.486059 -6.027253 2.2588212 -2.1633384 -1.8916844 -7.018458 -1.1112354 8.878404 -3.8952332 -7.2997317 8.696196 11.188245 3.643139 4.129969 8.220452 6.763402 -0.38833758 -2.657508 -0.012433484 -4.3138103 -2.4395134 3.233541 -4.0881033 4.9566174 1.5283132 -5.742561 5.497131 4.513494 2.7246583 -2.6814892 5.1358237 4.1988745 2.8889399 -9.383908 3.7243097 -5.4009466 -4.653247 -8.229207 -0.076499164 8.737344 10.259499 -4.7990355 -11.52221 -5.472311 6.548487 2.480195 -5.213227 0.7219003 3.4474516 9.642196 -0.026876092 -0.5046172 -4.2015224 -3.1819465 6.8216667 1.8052979 1.6469643 6.7625484 -5.0235257 -8.138372 1.4121051 1.6757739 -0.1640112 -10.792919 -4.9946976 6.435361 -3.529865 -2.3739948 -3.7149177 2.1593735 6.9147167 -12.3864 -1.5073922 -7.798017 -0.7388359 6.937483 -5.1531415 4.7295637 2.5150814 -0.06686485 9.467813 4.4912367 -3.6210139 -6.86288 -5.206691 10.945666 -7.6226745 9.374696 13.70582 -0.8819585 7.039765 8.665027 3.1862273 -9.444266 6.4854627 7.4776816 -2.11143 -3.7589886 -8.749969 14.175657 4.137128 -4.216692 -3.782242 3.5082996 7.841555 17.325693 -13.292783 -3.9569402 6.5335274 -11.38903 0.08327988 10.296739 -6.554635 -10.887019 2.4101605 -1.879379 0.48627266 10.882685 4.9243736 5.8618875 -6.0048146 -9.727938 -0.5122868 -7.202376 -4.048098 10.6205 -7.5749693 17.652388 6.0549636 -8.91535 -5.2276177 -0.3799484 3.628872 9.155137 0.51713264 2.9777853 -3.4308124 17.205597 8.320078 -13.648573 -8.271272 9.868446 -1.7218628 -9.138972 0.5979692 6.5270367 4.5618753 -9.270101 2.9199624 1.6892552 2.6817589 13.82677 3.8118954 3.2136445 -4.250434 -9.175901 1.2351413 7.0987816 2.73396 1.8152567 -5.4525313 -6.0945396 -13.985681 3.579492 7.2410145 -1.2337859 -1.6070653 4.540411 2.120099 11.172912 7.053473 -2.9192438 10.304348 3.367487 0.6007866 6.9974937 4.9818234 -10.292607 4.019764 3.499198 -3.270243 1.4006493 -4.74136 -7.874835 1.3356457 -10.721922 2.1338906 8.227384 0.50914526 -3.6448264 -0.5623928 1.1453285 10.083203 -6.14652 -4.436087 -1.0257981 4.149899 -2.7245765 -0.15401345 -0.27304342 -0.98778915 6.1123614 -4.9793353 -2.696926 0.34595704 0.6316236 -6.7143087 5.1356115 -2.4537446 -6.1118326 7.1151285 6.424166 9.2813225 3.643088 4.0470347 -8.310894 0.3622054 8.244747 -6.9741106 3.3107972 -6.2361164 2.1535802 -10.43728 -5.995591 2.1640558 -7.036707 -1.0614502 1.4838451 7.6763473 6.896263 0.8452131 -0.4376152 0.6352372 3.6222942 14.856367 13.621267 -7.2793975 2.0073204 7.426496 1.5091207 1.5765028 -10.9077635 -7.5382924 -3.7758021 6.7321544 13.237142 -5.3222175 6.125885 2.1497886 7.537645 -0.77601576 11.797782 -3.859452 10.672417 -3.614667 0.8465966 -9.054654 2.6367917 2.7376082 9.568908 5.016741	3-[(4-arsonophenyl)diazenyl]-AcTyrGlyGly is a tripeptide consisting of AcTyrGlyGly with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a monoazo compound, a tripeptide and an organoarsenic compound.
10439828	-11.788481 9.062178 -1.632399 -3.1303322 -1.2990102 -18.623264 -15.502157 -4.9430676 -3.8732266 1.6572279 17.595488 -18.312922 -0.249575 26.822683 12.119218 2.7941124 3.004491 -1.1329061 -29.790457 16.773502 -9.025114 -9.682853 -0.8871881 -12.559677 -7.3060637 1.7821198 -5.560404 23.16659 -1.405944 -5.888489 10.686527 -8.427551 7.1884656 10.348969 5.745431 7.8031473 0.06337821 7.1196475 -4.9396014 -5.8216066 -6.965404 10.578962 -3.8764226 -13.039962 5.2762837 -19.773993 14.985988 -12.175962 4.1183815 13.53413 15.986199 -5.550867 9.6114435 3.2245822 4.5132356 2.1003647 -8.76672 -1.51703 -10.225559 -3.8325074 -7.7272425 -5.7159066 -6.132584 15.868755 1.7629199 -6.47332 7.255211 1.9456257 2.2751524 1.6662048 0.018619984 5.717597 -3.4982264 4.731731 -4.004506 -2.1656773 -19.90664 24.109358 15.171306 15.917405 -2.539424 -7.3832564 2.0057364 -0.8953714 2.8370593 -8.764413 -0.3656687 -9.750981 28.56283 -5.5424385 -8.782089 -14.409588 1.2441726 0.6926729 1.8790205 8.647646 4.558716 3.1280801 -5.0173783 -1.9722704 4.333197 -15.117399 -14.949469 -8.936342 10.925386 7.095442 -1.5843507 -14.079765 5.12485 5.5719485 -7.7209096 -8.684166 -11.703043 -2.6656044 19.421066 -7.933125 1.7905719 3.0425565 5.4199233 6.549 7.9720855 1.9795024 -9.254216 0.3446389 18.100739 -24.92372 18.255259 16.365019 -11.634436 4.611627 6.4462185 3.5677705 -20.634493 6.8633294 20.016304 9.352021 -3.1424081 -6.2505975 8.706821 12.440529 -8.459161 -2.1519349 -3.8510804 6.4763165 20.737202 -18.517212 -1.5141301 2.6576993 -14.689455 3.9852302 12.122546 -4.9674973 -29.137873 7.9261246 -1.416864 6.6985817 14.0721035 0.119845524 6.23601 -18.173292 -11.105589 -0.12005048 -4.403423 -7.336038 16.732506 -4.4104548 22.61511 13.738743 -8.187896 -7.661062 2.8558373 7.82188 11.00871 -3.0454426 2.6614327 -5.660488 11.188883 9.124834 -12.569177 -1.5083323 3.6793242 0.5109289 -16.40206 -6.3597894 9.839275 -3.2365048 -10.805304 4.4988008 4.372835 4.7368383 6.3361692 -4.163832 2.8989418 -2.2134976 -5.1914077 -2.5010316 7.993853 -4.4845796 0.8936668 -0.4110011 7.9736714 -7.4750566 7.9637475 10.640351 8.751259 0.8429622 -5.7447906 -2.7545912 9.287104 6.4225216 -0.9457271 3.5317822 -0.59124017 -3.7951512 4.2422485 8.711577 -0.6898618 12.241148 -0.5583184 -5.592297 11.021094 -19.598871 -11.82664 -2.1799788 -16.153166 -6.816508 9.701703 -2.7108781 -0.4520096 -2.2064362 9.008394 21.233315 3.5252628 -6.2812257 -0.7061752 -0.5952652 -5.522114 4.4409013 -6.769116 -4.444517 -1.0147758 -9.448588 -5.356666 -1.6240332 6.4535475 -2.3966353 3.6159143 -2.3375957 -9.488687 0.01223056 2.246685 13.980607 12.13259 5.225102 -9.383701 0.2668844 4.2907205 -12.0517025 -0.81244904 -5.0394883 -7.1995487 -7.9062643 -8.040308 7.231612 -12.106848 0.92549574 -6.3930106 2.8333113 2.6294763 7.9127264 5.4266315 -13.210065 -1.0306598 10.74358 26.489153 -6.311183 8.890171 8.750073 5.1304607 1.4665453 -22.557243 -13.06324 -16.77247 21.216425 16.067787 -9.014441 4.782874 -2.6531136 15.003669 -1.7060797 1.3554332 1.2005438 21.319983 -13.431046 4.6677732 -14.736975 -5.6499186 -5.4652066 1.9250625 13.986109	Manassantin B is a lignan isolated from Saururus cernuus and Saururus chinensis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxybenzene, a member of benzodioxoles, a lignan, a member of oxolanes and a secondary alcohol.
91848490	-3.6417415 8.872155 5.427512 -0.71228373 0.7687912 -25.33184 2.886587 -0.78608125 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.500392 -10.976693 2.816549 3.4184935 7.470147 2.0028825 -7.3593216 3.055158 -2.343244 4.1032004 11.104006 21.169403 0.19313943 -6.79157 12.531483 3.3900175 0.27957863 -14.058364 4.786516 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463825 26.483078 8.889222 -3.8604295 12.765242 1.8578576 18.888319 0.13692938 -4.987327 12.330558 -4.583943 -3.1429791 5.6783204 -9.356169 1.5735579 6.6827927 -7.780188 -0.2158545 5.5155535 5.3411765 -1.6555718 -9.703211 1.2744743 6.075592 -12.320818 5.235711 0.20912445 -8.515176 -20.865133 13.982514 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194477 -0.50835365 -0.63993907 4.3442273 -1.9256668 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918538 -17.53771 -0.68950176 11.661287 5.1059155 -1.4943489 2.90046 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.9877646 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570824 10.235924 -0.11029601 5.890707 -15.353362 20.516405 26.683113 5.5546026 6.6991653 -4.364279 19.973495 17.067009 -10.59051 0.043942742 5.359038 5.687135 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367555 5.114836 -12.43861 5.0127115 0.21614589 7.2066507 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594612 -0.10320934 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.97272086 16.554815 16.061743 -3.8279228 -2.1670516 -13.540986 2.7911217 -12.452092 0.31195474 1.35331 -4.8303947 4.324677 -10.554864 4.408814 -1.2951686 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937423 1.545279 2.6700692 2.857987 1.4173591 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276876 -2.8442123 0.7935835 -0.20725223 10.26616 2.808643 -2.8236966 -9.599147 -4.775314 -6.6017227 10.4386015 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.9847477 12.499077 -5.117874 -12.324971 -11.976736 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162159 13.570319 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471718 -1.0291195 -2.8568513 10.682804 3.3170166 1.9003752 -8.680937 -3.494672 -2.4131582 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934175 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.244109 9.2020035 6.9119062 12.634853 -2.559824 1.4023806 1.0362087 1.3544112 1.3557961 19.317888 18.253464 -1.7847242 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369173 12.695848 -11.488305 -7.423477 -4.9910636 15.461267 4.7435975 6.320052 -7.491458 22.012423 -1.8381581 5.521445 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-alpha-D-Glcp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose, beta-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-lactose and an alpha-D-GalpNAc-(1->3)-beta-D-Galp.
134930915	2.2650895 5.3152804 1.6799338 -2.2553263 -2.103717 -6.5018306 -1.1485798 2.307445 -0.23980987 1.9319413 5.125667 -4.469944 -0.65125006 0.7014572 -0.64228284 -1.8434663 -0.58850014 -0.51431614 -6.70509 2.8941238 -5.4913316 -5.51402 -3.6502597 -3.0346632 -4.976792 1.445237 0.79168034 3.732833 -2.828916 -3.2859187 -1.1237996 -2.160688 -0.5345919 2.7714298 4.150072 4.271577 -0.33680817 3.2538042 -2.288344 3.3062387 -3.490438 0.2804668 -1.5273627 -2.3830872 -2.9654107 2.107217 2.5343459 -0.58428144 -2.382162 0.58874893 6.0247717 -0.17730908 1.8533244 2.283415 3.9602222 -0.61267823 1.327687 0.055346068 -2.6781418 -2.3146083 0.33910257 -3.838536 2.2175457 3.8847826 -0.16640753 1.1289002 3.0851834 0.93963623 0.71069986 0.280973 0.78385454 4.279601 -3.8106325 -0.1528115 -1.1593289 -0.4866058 -4.6281586 1.0095063 0.9576076 2.765294 -2.1165278 -3.1795702 -1.2393901 0.28802577 0.19466148 -2.6190827 3.606537 2.9681225 5.22843 -0.0020881966 -1.4248481 -1.399973 0.7872588 0.67479116 -1.7758155 3.9618645 3.8354006 -0.21590361 -0.1087029 0.7649308 3.7150574 0.90283513 -3.145856 -2.934163 -1.7736152 -2.9893105 -2.818944 0.11349884 1.3020194 3.1652226 -2.6575203 -4.0636764 -2.3969436 0.78392565 3.8136046 0.7838105 -1.3252293 0.045300193 2.1176968 1.8477962 3.3307877 0.32599947 -6.7989893 0.38867176 1.2133272 -4.1983895 5.458776 5.708717 -0.24782175 2.1136289 3.8195438 1.0165561 -4.2998343 2.756776 4.8326883 -0.305296 2.5251532 0.32959968 6.6331935 0.6729383 -0.5852701 -0.5088211 -2.0437713 3.250941 5.0241 -6.7951202 0.12787642 4.255661 -0.8809287 0.56015754 1.4829115 0.9983609 -5.3636165 -1.0159361 1.7793114 1.4869416 3.8895195 4.227936 3.4681334 -1.2074358 -3.3138626 2.1376836 -2.511669 -2.9348311 0.9852993 -2.4149883 5.2499213 0.9127284 -3.9050827 0.8013346 0.67572737 4.8824053 2.0962315 -1.0900683 -2.4422803 -1.4810923 6.1773767 4.722233 0.8733051 -4.400421 -0.5885168 0.64663285 -3.8583493 0.0056221783 1.3128779 0.044025555 0.27074152 0.5270387 1.9838681 1.9603167 1.653602 5.400966 1.5500902 -1.7380021 -1.0204943 0.14515984 3.2628846 0.6827986 -2.8501928 -1.1117263 -3.5384586 -0.11158299 3.0892355 3.5423753 2.5187674 0.95389044 0.7392709 1.99648 3.6329613 3.3585021 1.9351883 -1.7384607 -0.93561685 0.56367505 -0.74130267 1.1898371 -1.6686295 1.2192397 4.6715136 0.4450432 -2.0028098 -0.37320185 -1.2286267 2.1375675 -4.2872176 -2.0164611 -0.6676488 1.1659893 -2.723943 1.3253567 0.49610174 3.6036592 -1.7821877 -0.28140777 2.3705878 -1.9275346 2.5799484 -2.4555917 -1.3738161 -1.731894 0.23812693 1.0168529 0.70665634 -1.4284906 4.840262 -0.5437895 -1.6246336 0.51423204 0.13568604 0.11967425 2.9767613 0.24150243 0.0016996786 0.84528524 -0.41737986 -0.056319654 0.4891441 -2.1970694 0.220371 1.0523453 1.4878364 -2.0096807 0.31772265 -0.69226944 1.957263 0.2424571 1.0524479 -0.38256204 2.3676686 -3.6101098 1.1990657 0.8907491 0.97652876 -1.832422 6.332531 3.7681718 0.49369872 -4.7912602 -0.35401785 1.0176408 1.02808 -1.370843 -2.507719 0.894412 3.6630094 -2.1956656 -0.36922276 -0.059750244 1.9996986 0.27492726 4.9202476 0.25364742 3.2384334 -4.365709 -0.30456266 -3.5675511 -3.285393 2.15008 3.057259 2.8565207	5-deoxy-D-ribulose 1-phosphate(2-) is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of An organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate; major species at pH 7.3. It derives from a D-ribulose 1-phosphate(2-).
10041129	0.046075463 7.260188 1.6062639 -1.4990051 4.4299283 -10.634886 -5.7738986 5.0091066 5.3520546 5.301549 3.937451 -9.558551 -2.9825552 8.896621 4.4274735 -1.9194753 1.9978833 -2.9686763 -15.654953 4.9218636 -6.6208587 -5.0770664 -11.060492 -4.4795933 -5.4548264 2.3418374 -2.1955273 5.6041174 0.86966723 -7.908246 2.4493527 1.421346 1.976817 4.170689 10.311864 -0.5328393 -0.8700913 6.905782 4.3134923 -2.9318945 -5.534188 -0.24321891 -0.8505106 0.53577626 -5.52771 -1.2482367 1.9932064 1.4592977 1.033974 6.547869 6.255184 -2.592479 4.6891327 4.009324 6.1083336 -2.530809 -0.01726231 -1.7671046 -3.0091028 -3.891982 -0.99894 -4.7919855 2.610182 3.565576 -4.3266387 -0.30919108 0.26489317 1.9227185 -1.5674909 1.8017559 -0.5298357 -0.8394728 -5.917152 0.64960796 -1.6048512 0.87459517 -6.4331584 6.1563463 1.5466273 2.3767672 -2.5252461 -2.5362492 1.4518394 5.6529694 -0.076694965 0.6034088 5.623314 1.3267248 4.162235 -6.285816 -1.9015993 -2.1039064 1.9375894 -1.107619 -1.7403541 -2.2807312 2.4447234 -0.07805275 -0.32524353 -1.3267002 0.8813902 0.8218895 -6.315838 2.1768005 3.9473999 0.02901785 4.195806 0.84902906 0.82989943 6.3465633 -4.8073363 0.85725206 -2.4679255 -3.981196 7.9175167 -3.5449631 0.16676706 2.447104 10.197655 6.275706 7.969007 -0.93590194 -10.900703 -0.6524671 6.979754 -7.95114 14.650861 3.8385823 -3.013323 6.534613 2.483243 2.1640992 -7.3598394 9.579105 13.545917 2.6908038 1.903545 -1.5842298 9.65412 9.388198 0.7462638 -1.5558523 4.5120754 6.233024 10.834641 -4.062329 -4.0062647 10.907752 -11.36354 1.1397243 7.2177753 -0.07145743 -11.588586 1.0082211 -2.8012881 0.7460819 8.424022 6.3657794 9.191416 -5.462941 -5.265744 -0.78925663 -8.90288 -4.234739 2.504445 -6.47833 16.605732 5.5239277 -2.6079006 -1.0421501 1.5020583 -1.2798241 7.7111516 -4.1050377 2.6976857 -0.97321534 4.1870317 -0.024528012 1.9765619 1.7292404 -1.8021063 -0.21603373 -0.3820886 -4.4096055 7.378895 -1.8849254 -1.8883867 -3.3744283 -0.09539168 -3.359637 9.922228 -0.22365077 -1.621641 -0.626764 -3.2760713 1.7827567 -3.9270763 -3.693361 1.451253 -1.6085322 2.5973287 -3.7664905 3.9732833 7.2396774 1.2994418 1.3156935 1.3089919 -5.9051104 4.9917297 4.063363 0.7350526 3.3863866 0.6508552 5.771834 -0.010730118 8.380426 1.8676088 4.2784185 0.3573034 -3.549257 0.0075045284 -11.399888 -3.942361 2.2094603 -6.686726 -5.2644973 -1.3266435 -4.5895314 3.072316 -3.860415 -0.2243249 4.2053237 0.07670177 -0.98844486 -1.1098478 2.4194841 7.06931 -0.012826592 -1.0788422 -2.588914 1.1223774 -5.74957 -3.7276354 -0.41428265 3.5241644 0.050284915 2.8810909 -4.5692616 -2.4189038 -3.2697992 5.35725 4.2968073 2.9332073 -0.013031974 1.5140537 5.563432 0.63203603 -11.296871 -4.400217 -3.2458491 -3.3453047 -2.819316 -1.908158 2.6531796 0.13026772 -1.6540765 2.4354823 2.3661144 2.589449 2.0566378 0.6930768 2.0523496 5.171273 1.9592268 11.943355 1.0394359 3.4993277 -2.9362419 -0.101068884 0.89566934 1.0125649 -4.0426016 0.34712034 0.52546585 3.8363943 -5.36027 -1.244294 -5.040449 3.281778 -2.49831 5.1370845 0.97129804 7.3223114 -3.1480317 1.8741245 -6.8213186 -0.17201966 1.1893401 -0.26045 0.97852826	5'-ethylthioadenosine is a thioadenosine that is adenosine with the hydroxy group at C-5' substituted with an ethylthio (ethylsulfanyl) group. It has a role as a metabolite. It derives from an adenosine.
10965465	-1.9364059 2.3595767 -2.2180738 -0.46976632 -0.34696102 -5.9755983 -3.3837054 1.2196695 0.1668641 1.7278447 2.7824337 -5.181763 -0.33391893 6.191637 2.7296817 -0.27917296 3.0818408 0.6134787 -6.8038545 3.0448456 -1.841432 -3.4649289 -1.7639556 -2.7699702 0.1449602 0.113093495 0.4950539 4.9682274 -1.5558017 -2.3694823 0.21572979 -2.326247 2.7913373 2.8732243 1.3021982 1.4751259 0.80625266 0.7858198 -1.1209614 -1.1008854 -1.8390107 1.629615 1.666244 -1.7974052 -0.055994518 -1.7466692 4.0484843 -1.6235622 0.76921564 2.714412 3.4838533 -0.58875626 2.6860151 1.1384519 -0.96857893 0.9183437 -4.0132737 -1.3153672 -1.498568 -0.8712557 0.11981966 -1.0114172 -1.5145799 1.0124898 -0.9753929 -0.77563894 1.0851903 1.6462401 -1.4243258 1.8909737 1.5369525 -0.44058397 0.4229592 0.7785605 -0.033352014 -3.1910605 -3.043014 5.6917863 4.4864216 3.442412 1.0913627 -2.8621058 0.44789875 0.77166295 0.043602064 -1.2507824 1.6383866 -1.2020391 5.9100976 -3.182011 -0.36039528 -2.8242414 -0.17686057 0.35760772 -0.32933474 1.1243268 0.92215806 0.8506722 -3.249175 0.08010585 -0.51061565 -3.1747565 -5.361777 -0.0415086 3.7495286 1.3497057 -0.12388371 -1.2374778 0.19659394 0.9142366 -1.8530085 -0.9319551 -1.0073677 -1.4692541 5.4617195 -3.042313 0.42889404 0.04696916 2.3995905 4.312019 0.8655798 -0.4866684 -3.7104135 -1.1427575 4.1476707 -4.1864643 3.8026307 3.7251608 -1.565537 2.5967054 1.4337397 0.76040536 -5.058554 0.9240062 7.079441 2.5846784 0.9088017 -1.0475944 1.9358777 4.6072483 -1.4167124 -0.31831276 0.72383153 2.4221396 7.136683 -2.8520532 -1.8319573 2.330646 -3.845873 -0.16618602 5.2452292 -2.2909484 -7.688334 1.2107061 -1.5115991 0.03677856 4.4877586 0.59387285 0.8813884 -3.8412156 -2.2211146 0.12898564 -3.5220342 -2.03714 3.2966588 -2.2107491 8.549061 2.7630935 -2.7092204 -3.9060037 -0.14207505 1.5346717 5.6080365 -1.2513313 0.6240474 -1.1946931 2.3412774 2.1910052 -2.2703562 3.4214313 1.3179712 -0.29125047 -4.9464793 -2.311198 1.9928024 -1.395866 -2.0077376 1.8132627 -0.24401872 0.60145223 3.480476 -0.83434886 0.6654564 1.0561311 -3.1907873 0.9025623 2.3505027 -1.2168719 -0.2928555 0.6350369 1.7762148 -5.673872 0.6713671 2.267355 0.64372534 0.42294213 0.3200663 -2.9152744 2.7065284 1.5333996 1.2303188 2.8251157 0.7507208 0.04094305 1.384473 1.5558666 -0.37872547 1.2501312 -1.7941654 -2.5501242 1.8857846 -6.3080587 -3.3315609 -1.081247 -3.898608 -2.0647287 2.0006716 -2.2769802 0.37029204 -1.6407954 2.599905 3.7744768 2.973096 -0.018006861 -1.8460288 -0.7168214 -0.8077389 1.2460216 -0.9727614 -2.6024435 -0.76243687 -5.177425 -4.4621625 0.56115144 0.88938516 -1.121544 1.7131002 0.13437387 -2.7638428 -0.052484125 3.4352682 5.6035748 0.7122884 1.5537902 -2.1706414 0.35748762 2.217385 -3.6438444 -1.1114844 -2.8517485 -0.8213702 -3.0520394 -3.3748748 1.5503361 -4.9644213 -0.49848717 -0.029627904 0.5343603 1.0530369 2.781348 2.013859 -2.6170392 -1.105087 5.162063 6.0971136 -0.7153761 1.6537247 2.4168663 -0.52342266 -0.5958143 -5.772197 -2.4994059 -2.615025 4.011215 3.739177 -3.181228 -0.34429306 0.09266253 4.753111 1.7686526 0.07477887 -0.69951445 6.594737 -1.5179863 1.2198613 -4.418736 2.2496414 -1.7457123 1.8295162 2.6365547	TRIBOA is a cyclic hydroxamic acid that consists of 1,4-benzoxazine bearing three hydroxy substituents at positions 2, 4 and 7 as well as an oxo group at position 3. It is a benzoxazine, a cyclic hydroxamic acid and a lactol.
6604152	-0.6767136 1.5191658 0.7890915 -0.42174405 -0.2772619 -0.019420266 0.65092885 0.62398845 -0.8885141 1.8419837 1.8249123 -1.9506664 -0.17242047 0.68489635 0.6614112 -1.6718495 -0.13685188 -0.8844612 -3.0038478 1.6763214 -3.0555508 -0.6746538 -1.4493454 -2.5376291 -1.8312045 1.6185305 -0.6602121 1.7565341 -1.0216886 -2.0482035 -1.5685349 -0.6370839 0.36096936 2.2201161 2.4244742 0.13913937 -1.3485138 2.8170233 0.72586143 0.4913132 -1.3112811 -1.793165 -0.73518217 0.016154557 -2.0664349 0.46750575 1.0919557 -0.16864201 -1.2283478 1.3250165 1.4063739 -0.225195 1.5139029 0.7804656 1.4456053 0.066553175 0.2316674 -0.32707644 -1.132492 -1.3003862 -0.38438195 -0.6472906 0.92345715 0.9435661 -0.45029 1.0389051 0.280603 -0.6312042 -0.12642945 -0.37373823 0.3166868 1.065285 -1.3386353 0.31093228 -1.4684483 -0.24070394 -1.4041214 1.6195445 0.36861086 0.26022854 -0.84465134 -1.0780097 -0.4730486 0.60734296 0.3119585 -0.17056125 0.26422557 1.5851691 2.5220578 0.17059235 -0.9959771 0.023833655 -0.040360108 -0.0479813 -1.2669619 -0.59027004 1.838852 -1.3703539 0.35995263 1.1058025 1.8102711 0.7924466 -0.83866024 -0.08693394 -0.92831826 -0.09966095 1.6571656 0.29282776 0.9573203 1.9485797 -2.3201284 1.0709987 -1.21436 -0.43586436 -0.02277501 0.45771214 -0.33901492 -0.98431677 0.9215894 1.7308493 2.028865 0.059440255 -2.9503987 -0.9597282 -0.047725096 -2.5398493 2.7725265 1.0437511 -0.49223846 1.2224703 1.9573028 -2.2759948 -0.9555942 1.5512986 1.4682462 0.89230263 1.2314746 -0.8219408 3.235946 0.4890753 -1.7840799 1.2541419 1.2326419 2.2332072 3.5196733 -1.0078373 -1.4907852 2.9873257 -1.500149 0.51914084 1.4364872 -0.39592636 -0.9103148 -0.13787378 -1.3043898 1.5604753 1.5678744 1.5206895 2.2824574 -0.20025872 -1.6814854 0.23340665 -1.9274161 -0.08211151 2.0615551 -1.4648749 2.711824 1.5036852 -1.3530276 1.6481575 1.1766698 1.1691935 0.9090757 -0.68271303 0.88285905 -0.99242353 3.2004719 1.1640857 -0.20448518 -1.9709462 -0.36046013 0.58611804 -1.1721302 -1.1844802 0.78624946 0.8912363 -1.2407751 0.52357113 1.6259011 0.4757504 2.8008769 3.2314289 0.081787415 0.6029957 -0.9882984 0.7848198 0.30254754 0.7891053 0.9697112 -0.31169996 -1.9928987 -0.90386873 2.0774698 2.4574242 0.5591689 -0.8719868 -1.3126949 -0.68979883 -0.14017062 1.6325227 -1.2883291 0.95208156 0.21776772 -0.9231118 0.9572582 0.35822213 -1.6532656 1.6179246 1.6551136 0.15042987 0.3904409 -0.6610927 -0.7671772 1.2352124 -3.4075117 -1.3939031 -0.13875332 -0.7614484 -0.054573715 0.19704753 -0.24893811 2.3247716 -0.099958345 -0.7457844 0.39753726 0.08663278 1.4871078 0.44134438 -0.35017633 0.41288477 1.2813232 -1.774046 -0.046965074 -1.0991049 0.48327342 0.2108459 1.4558327 -0.7475475 -1.3762985 0.7312842 0.60499644 0.7540617 1.7777297 1.6899469 -0.063420355 0.2169929 1.3100694 -3.1980536 -0.7453575 -1.0154581 -0.13701028 -1.0440747 -0.6019996 -0.5697557 1.8152441 -0.6475686 1.490032 0.39041072 1.8176173 0.05366616 -1.1795323 0.6984563 1.89469 1.0141025 2.9410062 1.0664966 0.778049 -0.9893323 1.0738953 -1.1179261 -0.88768905 -1.6940004 -2.3792324 -0.3991114 3.8356333 -1.4934273 -0.12803754 0.122769326 1.6291205 1.0533437 2.143741 -0.2958301 1.1715622 -1.0918428 1.8628706 -1.1403391 -0.2981341 1.1081201 1.1698215 0.5095112	2-hydroxyethyl sulfonate is a sulfonate ester obtained by formal condensation of one of the hydroxy groups of ethylene glycol with sulfonic acid. It is a sulfonate ester and a primary alcohol. It derives from an ethylene glycol.
67913753	3.1840825 8.970501 1.8422153 -11.839268 1.1441411 -10.506284 -6.0104218 10.073998 -6.6304398 4.825367 10.044798 -14.861563 2.7109652 -2.458037 -3.3059995 -7.4935403 0.13635328 10.112058 -19.244669 -0.6590619 -8.212578 -7.6831236 0.28199685 -20.518986 -3.71885 10.333468 1.2203149 15.509922 -10.123151 -8.899139 2.8773034 -10.329302 -1.2578533 10.485567 11.362533 9.589299 -7.6632195 22.314108 -3.5144188 11.320201 -5.405969 -13.280191 -0.84614956 -7.529103 -16.294369 -3.6778326 -3.6966314 5.394704 -0.76458836 13.417952 14.132044 7.017868 9.873323 10.134709 7.3216853 -10.147698 1.5598755 -4.093904 0.93771446 -4.220703 -4.371155 -19.060925 -0.207371 20.922646 9.233825 1.3722556 1.7414808 0.020215683 6.38978 -0.35468036 -0.3569203 -3.771261 -7.9662137 10.494864 -3.1993165 -1.6723932 -4.3214393 13.486221 4.187637 6.1473513 -11.5923 -4.14755 1.2271014 11.488753 4.696513 -1.5254935 6.607603 5.3468127 22.87383 -12.210351 4.7811613 9.507102 8.165454 -1.4718297 0.32530743 -1.1401423 5.4206696 -0.1399904 8.695348 11.418975 9.486529 4.615682 -11.431204 -1.557515 -13.067379 8.892609 3.2414367 1.6372864 4.617834 13.081165 -7.4711223 8.0949135 -12.611179 -2.5641975 4.958171 -0.34209186 -3.2983246 4.5865946 11.267849 16.303541 18.626799 5.876612 -13.687153 -3.1909418 7.513131 -25.74217 13.807511 18.051435 2.3978357 12.108635 19.559584 -10.7378235 -8.946809 7.804616 16.800476 -1.7486017 7.5702314 6.18968 22.27172 2.861527 -12.256629 0.7269937 -1.9322491 8.708713 20.693306 -25.7116 -8.953585 18.02534 -14.287401 1.6594291 7.92873 -0.045361668 -15.853208 5.869674 -9.430057 6.4504004 14.116489 17.655752 22.80211 -3.465241 -17.757252 4.18942 -10.044244 -13.822754 13.412198 1.1328771 15.952818 16.750114 -9.644795 9.317054 6.9789357 15.9716215 -0.25027308 0.863488 -5.8511376 -1.2450861 23.439537 9.898596 -20.635145 -19.202663 1.9296707 0.9076741 -11.735104 1.5151825 11.57716 6.4649973 -4.0867147 3.6649852 10.139642 14.572564 3.3950262 21.99482 -3.378075 0.14735487 -2.7941601 0.7593366 4.257791 11.323689 8.233496 3.4045866 -12.75968 -5.039492 5.602711 9.195336 3.2186682 -11.917434 1.7878058 -0.6611151 1.3988084 2.685601 -6.7142124 -1.5618873 9.056635 -16.543139 -0.010879219 -0.4050418 -11.535632 -2.9195604 15.120536 -5.559859 -5.7773914 6.762186 -9.967586 9.82345 -31.405796 2.4743283 -7.1010466 0.3258763 -10.710648 10.775147 3.2004051 4.982752 -7.219587 -8.708016 1.6075183 1.5031983 19.969746 1.1392332 -8.314819 -0.035066828 -2.6381652 -7.2806168 2.6732883 -4.034842 6.977431 3.3966033 5.23859 -4.552762 -6.9805565 10.429454 11.731072 0.28575942 -3.9796817 3.4435804 2.4129808 -4.2575016 10.658037 -14.627108 -10.22616 -6.6012964 2.8884 -11.7475815 -0.49046564 -7.8229046 8.180936 -1.1348302 1.3067349 -10.193285 12.618223 -4.035927 -6.967695 -7.923881 2.2466617 7.7868004 3.8131895 18.96824 -5.9914722 -6.9167805 12.276683 -6.854291 -12.370954 -3.4063802 -6.2221313 -1.2963126 16.79265 5.378761 1.428818 -2.8943534 13.508921 9.352247 14.068812 3.7608862 14.341762 -1.0427133 7.060561 -16.121698 11.60157 -3.9461322 7.2733555 11.232483	Ascorbyl dipalmitate is a fatty acid ester obtained by the formal condensation of the hydroxy groups at positions 5 and 6 of L-ascorbic acid with two molecules of palmitic acid. It has a role as a plant metabolite. It is an ascorbic acid derivative and a fatty acid ester. It derives from a L-ascorbic acid and a hexadecanoic acid.
22342471	1.2912002 1.0370334 0.659357 -2.5132344 -1.6695468 -1.8170507 -1.3795991 1.1544304 -2.2861862 2.3424654 3.9178052 -2.4031062 1.480153 -0.6242819 0.12538098 -2.6370156 0.68464786 -0.6058823 -2.7479792 -0.72009957 -1.487602 -2.5323584 -0.6892614 -3.6251216 -1.2154857 0.5093057 1.4779675 4.3134537 -1.6500034 -3.3039453 -1.1726394 -1.8572052 0.3827336 1.776021 2.5347984 1.4271518 -0.4585503 2.2246573 0.90578675 2.6800861 -0.15601037 -0.84565943 0.34644133 -1.7953581 -1.8424027 1.4643884 -0.1097188 -0.0380823 -0.35060087 0.64770377 2.9516065 -0.5944294 1.6605436 3.1465552 1.2466539 -0.10116951 0.5600805 -1.1434036 -0.73384815 -1.3912838 0.9261253 -1.7357485 0.3215335 3.119392 -0.5592052 1.246031 1.0762906 -0.5729962 2.2440302 -1.012233 1.4479688 1.0216322 -3.9722111 -0.5579375 -1.7760472 -1.0282086 -2.3292677 0.8949394 0.7140551 -0.39173242 -1.6517102 -1.5250217 -1.3639879 1.7459815 1.1818187 -0.5924666 -1.2208546 0.18934365 1.6776755 -0.14092845 -0.027449928 1.6757451 1.0394725 1.2180929 -0.8242343 0.63586414 1.7809297 -0.536858 0.58747923 -0.38735443 1.5849947 -0.986149 -1.6294075 -1.1915276 -2.3387923 1.4264905 -0.31837165 -1.2488219 0.7721572 2.149282 -0.92015886 0.42664224 -3.3562903 -1.049344 0.19260664 -0.5219153 -0.4063666 1.5114256 1.9669602 2.4688463 3.0694623 -0.38346115 1.1338873 -0.43316197 0.5910641 -3.8077984 3.150144 2.5705285 0.2483029 1.8852714 1.9243407 -0.79876393 -3.6531448 2.4657204 2.0837076 0.651171 0.4475795 0.09949891 5.4307885 2.1818426 -1.05029 0.285049 -0.92871195 2.5893488 2.5048265 -5.9026294 -0.9745127 1.6838126 -0.9890056 0.6724737 -1.7653847 0.40576795 -3.4142594 0.741454 0.87493324 -0.97144395 1.7968606 2.4097595 4.168647 -1.5988263 -4.65634 1.3820581 -0.32175142 -2.8081949 1.5468659 -1.565561 1.5953088 3.5211213 -3.3051026 1.2762842 1.0186329 3.7875557 -0.36502135 1.9918113 -1.2157567 -0.70768964 3.187692 2.8530421 -1.0444537 -2.9359 1.1532134 -0.09968829 -2.9808958 0.51262087 1.539179 0.034130275 -2.5776143 1.0818611 -0.019311704 1.1918085 1.3310399 4.055509 1.2994949 -0.06979832 -0.53380394 0.21822341 2.8237023 0.4850182 0.51226896 0.53569835 -1.3110044 0.26915234 0.8843751 2.8560317 -1.0551513 -1.0671884 1.6372548 -0.09202042 0.9913467 1.1416562 -2.2218957 0.21138975 1.1215575 -2.0047607 2.5700884 -0.8326981 -1.0202146 -1.9326413 1.7271719 0.27704176 0.1787217 2.7029898 -3.09921 1.6600633 -4.204084 1.5477144 -0.14390804 1.1598758 -1.3116397 0.36284992 0.47616887 1.3248485 -2.1092615 -2.109507 1.2152466 0.2632386 1.3459995 -1.939759 -1.7725364 -1.2431154 0.61511695 1.0072424 -0.10341811 -0.58634245 0.40984988 -0.08209683 0.8072059 1.0348768 -1.7285359 1.1281623 1.9319752 -0.06136024 -0.6531787 0.38048187 0.2713229 -0.72429687 2.1569183 -1.0432588 -0.7785721 -2.1324642 0.74458003 -2.949333 -1.0240132 -0.6868886 0.41349313 2.2180758 0.6711415 -0.01331006 2.4423702 -1.0897042 -0.8495935 -0.97454405 3.1446161 2.437075 0.20521171 1.4991366 0.4539899 0.31929508 0.47245282 -0.101257764 -3.1247437 2.0477934 -1.5167861 -0.6262858 1.76549 0.1194624 0.71241397 -1.0002916 1.6156262 1.4903368 4.5978074 1.4417977 1.8708916 -0.40490806 -0.10341421 -3.2866883 0.09154802 0.8955317 2.0027206 1.4152725	(2E)-3-methylhex-2-enoate is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (2E)-3-methylhex-2-enoic acid. It is a short-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (2E)-3-methylhex-2-enoic acid.
92136124	0.7296453 24.08364 12.387736 -20.347298 -5.120456 -43.581482 -4.0963907 7.1479955 4.863898 13.228262 17.418114 -21.126148 -11.969125 1.1533698 2.3604178 -7.4500694 7.073877 -3.435999 -54.726784 20.601646 -23.165262 -39.92461 -21.114325 -32.188816 -17.750883 19.742172 12.188853 27.946915 -7.844701 -23.665527 8.423158 -21.832087 -0.94218266 27.415115 38.889492 14.950224 -17.858475 40.687126 -4.738213 15.480208 -23.095049 -6.784321 2.5643158 -3.489127 -23.037651 0.04107809 -6.1399093 19.373661 -11.325599 43.38629 30.367332 2.6263313 26.742037 16.327917 29.938396 -7.3779125 2.0545557 22.288017 -4.914789 -11.172197 10.121622 -32.509365 8.003798 38.014805 -2.4255283 -1.903315 14.567241 2.8791704 6.177679 -17.172579 0.7830248 6.352531 -30.318504 11.66563 -5.4305954 -6.734418 -28.370382 26.920898 4.1813035 10.2783785 -32.014835 -19.224236 -6.818833 19.39888 16.881731 -10.873598 19.652023 12.198288 38.41456 -11.267283 4.5450654 8.530169 7.005662 7.2761583 -3.454969 3.4650161 17.08833 3.4715872 0.9698638 5.08976 29.070042 3.986192 -32.716515 -8.815885 0.058489673 10.881597 -7.015865 7.3062997 7.093079 28.928041 -22.087141 11.99024 -11.867895 -4.993255 30.994377 -17.208517 -13.892257 18.352411 29.75278 28.870037 32.16317 12.233924 -31.640804 -7.1819634 24.038279 -55.146454 37.654327 40.941147 -17.805006 24.800516 19.74464 1.763629 -37.4692 35.034416 49.180176 -2.9749656 12.393529 -1.5596081 58.890224 19.85072 -22.248951 -1.1268349 6.1207185 21.101048 54.824657 -47.908936 -20.40108 46.243496 -29.791555 3.0213115 11.45475 11.020727 -32.695324 12.44038 -1.7457117 13.981343 41.90274 37.101173 56.929 -10.65179 -48.689003 1.5961437 -26.39194 -16.024433 19.98105 -5.233099 55.616108 25.84998 -30.055603 14.998585 17.78116 34.226124 13.054347 -4.9373746 -12.556676 0.31420207 56.25288 39.557472 -28.61673 -30.005848 -12.770614 2.8709645 -28.591192 11.889937 16.412111 5.956427 -2.1109319 -6.785718 20.288626 17.76207 20.751213 34.083454 2.236322 3.8707075 2.0342891 16.505308 13.679593 15.703816 15.477733 3.8616278 -10.719791 0.5415984 16.986048 28.616638 14.130707 -16.091879 4.372279 -2.4066026 2.8429534 13.226351 2.27209 -6.5301995 -3.0512426 -18.92221 -2.6455605 12.670488 -20.140917 -6.7699995 26.048803 -12.266123 -4.7059546 12.779283 -13.653047 28.281048 -46.335716 -9.7497015 -23.528076 12.721244 -11.280182 26.71548 1.8656664 9.111209 -7.9080067 -8.122078 5.3937044 -2.345142 33.65132 1.5464287 -34.72134 -15.2956085 -0.7368814 -5.9625673 3.2360792 -10.949236 24.095043 6.330029 2.2413445 -12.922005 -15.548795 12.533678 22.379585 6.137118 -11.001834 16.245167 10.841688 4.354637 15.54998 -32.691128 -19.553883 -1.6242638 -6.26381 -22.490238 3.4286757 -8.278224 12.9595785 -6.3531513 14.520502 -1.0219877 34.785954 -15.994631 -4.946325 -3.2431965 -0.9950757 8.846679 29.429077 43.093834 -9.394986 -16.781988 20.629122 3.4664955 -11.49382 -0.2546679 -1.2518897 0.21385625 35.125587 -6.7110868 -10.4298115 -3.6860955 31.415892 13.599586 31.498493 -12.394472 46.859222 -9.898737 7.8743305 -45.30397 1.035963 -8.100668 25.233896 18.620296	Alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-) is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GD3 (d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and a ganglioside GD3(2-). It is a conjugate base of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).
105	0.95192075 4.7764463 -0.09937541 -0.19157846 -0.7376851 -5.4185243 1.0401783 2.652623 0.19809312 2.6787252 2.0466697 -2.8561397 -0.0029930621 0.19165295 -0.18820441 -1.0079458 1.8590531 0.27547652 -5.8200974 3.8351727 -2.491483 -4.749275 -3.3367472 -2.7694538 -3.3138819 0.8669035 0.872823 3.089546 -2.018088 -2.8460078 -2.0392952 0.11114572 1.3237827 2.762393 2.7449253 3.1286216 0.4866022 3.5268543 -0.03967479 2.4102252 -2.9337764 2.4057813 -0.63489485 -1.4754589 -4.067241 1.3723773 1.6400601 -0.43371817 -1.5258983 0.573065 3.9541934 0.41552046 1.1775165 2.4088266 3.7023225 -0.20937666 -0.42931128 -0.38584593 -1.5893035 -2.2806687 0.82721657 -2.7341962 2.325103 3.7580235 -2.363052 1.8571911 0.92320645 0.19071044 2.1504548 1.3132511 1.6333963 3.392504 -4.4768453 1.165455 0.13187262 -0.6263467 -3.8725953 1.2486309 0.29634574 1.8722036 -1.22057 -3.1130984 -0.9804919 0.6222943 -0.0030933842 -1.5720832 1.6992134 1.8016534 2.5945578 -0.68786335 -1.1752526 -0.12668282 1.7299069 1.687898 -1.4474851 1.1005822 4.0002713 -2.4299645 0.24840634 -0.75147325 3.1356926 1.0344534 -3.7834492 -2.5171192 -1.6749827 -1.8173435 -1.1305659 -0.53171235 1.3721744 3.6570733 -1.3640183 -1.7340343 -2.270245 0.06054911 2.1823978 -0.59833616 0.5249053 0.9431969 0.89313877 1.9235892 1.5489824 0.25389653 -5.357846 -0.32101762 0.27202004 -2.053795 4.822146 3.9524453 -0.94633424 2.8765543 2.643509 1.5696791 -4.3269577 3.4407494 5.3608756 0.24716853 2.7688475 0.36676237 6.541388 2.0727324 -0.048813038 0.102759674 -1.4875957 2.6954405 5.3805723 -5.6484175 -1.7775617 4.573601 -2.1552386 2.1028333 2.5904615 0.016796112 -4.381741 -0.7193115 0.2694734 2.4583435 5.741814 3.8089178 4.499452 -1.3822036 -4.5323677 1.1845204 -3.3874562 -1.4523574 0.2912295 -3.2199495 6.891244 1.7032156 -3.785175 -0.13163957 1.5787114 3.0880158 3.4967248 -0.59735715 -0.64120555 -0.93455166 5.8534355 3.16601 0.38742465 -1.4945532 0.8151171 -1.1137619 -3.41488 0.10552177 2.5782444 0.898317 -0.38137856 -0.5141568 0.22597444 -0.5203812 3.0611665 3.510115 3.016369 -1.9079776 -1.2798706 2.0480006 3.3156457 0.5075224 -2.0246212 -1.3132672 -4.9813786 -1.5622374 2.5310116 3.0382605 0.79513025 0.56021726 1.181775 1.219169 2.7997496 4.106774 1.4909153 0.5597553 0.11314066 -0.7928004 2.3601573 0.1348278 -2.8234086 0.6566333 4.995142 0.010071965 -2.1570847 1.0581684 -2.1152413 2.6655219 -3.1331801 -1.1021936 -1.3567884 2.189581 -1.3910794 0.1214619 0.89927554 2.5936584 -2.6644812 -0.11638288 -0.9319134 -0.23369671 2.536457 -1.8470641 -2.5020003 -1.6115315 0.42593753 1.1382915 -0.6697187 -0.23902023 2.271971 -2.9252033 -1.4719139 -0.46022093 -0.016764842 -0.7116942 2.7099454 0.6436038 -0.8836978 0.48711658 -0.6519305 0.5594458 0.48919967 -3.0603607 -0.14669377 -0.21806553 -0.47138235 -3.2126386 -0.16613713 -1.1157689 0.89308524 -0.67313373 2.3987007 -1.1602701 0.29723188 -3.0203633 -0.7777062 2.4436274 2.5701683 -1.2722659 3.8158784 2.3814282 -2.2435372 -4.467642 -1.0755466 0.43390983 0.39551628 -1.184121 -1.0956769 -1.1281028 0.775491 -3.0176075 1.814589 -0.0882708 1.2225457 -0.60299885 3.3442526 -2.8310096 1.6202205 -1.6304244 0.06986126 -1.678974 -1.1341362 1.2741218 3.7823048 3.0855823	3-phosphonooxypyruvic acid is a carboxyalkyl phosphate that is pyruvic acid substituted at position 3 by a 3-phosphonooxy group. It derives from a pyruvic acid. It is a conjugate acid of a 3-phosphonatooxypyruvate(3-).
124202385	5.6272163 11.799898 0.3845313 -7.211293 -2.886752 -7.9850307 -7.5715046 3.1218781 -11.448894 7.602306 12.420907 -8.284849 4.7470884 4.5283113 2.9941206 -5.162919 6.1481676 5.1640396 -16.022022 5.5480285 -3.6441348 -5.286674 -0.9662109 -9.936745 -7.7993402 5.65006 6.3821783 12.666672 -6.319525 -7.5600348 -0.47942638 -4.622851 -4.6366367 6.079153 15.210584 8.900725 0.19384277 6.772147 -0.67906046 5.269012 1.4639474 -6.526161 -0.8790997 0.3533156 -9.030422 4.0517516 -1.0515584 1.8653557 -3.2880182 3.1405668 8.392216 6.7653584 5.51102 6.0707374 1.0931352 -4.4130235 -2.7033272 2.0762923 2.1163485 -5.9440417 0.9297546 -9.705135 -0.085411064 10.657019 2.5188875 0.6252954 3.7901669 0.04932046 4.6109157 -9.828265 7.089309 -0.5236354 -6.297472 1.1399502 -1.9009864 2.9488668 -5.998937 8.290208 3.8520677 4.4696198 -4.7992797 1.0752877 2.8209367 11.412583 2.1645868 -3.0100632 -3.321486 -1.6933869 11.594226 -6.3468924 3.8723183 2.3593733 7.8262854 -2.2007592 -1.4377824 2.60482 -2.1703937 0.42679858 -1.5070436 3.5024545 5.6619296 -0.032692507 -6.985068 -3.2407658 -5.4097114 6.468765 -4.119618 3.7311568 3.6964073 6.3979187 -6.0362544 -0.90288275 -12.134946 -6.1700473 -1.0740087 0.27016938 -8.737928 9.01243 5.989375 10.851068 12.783823 0.27931115 2.6949582 2.6679142 9.015589 -17.420555 10.302556 13.140854 -6.226218 7.8601303 10.370063 -5.0380473 -4.9123588 2.1063786 8.832951 -7.3181 2.4292717 0.29791573 13.6954975 2.8642867 -2.148556 0.73290026 4.0019336 6.598612 9.53664 -15.895953 -4.530408 8.276077 -7.0136333 -1.9798843 -1.8945031 -3.620371 -11.334499 4.590163 -0.044626273 -1.436461 -0.70765185 10.386969 14.173805 -2.2227156 -10.666274 8.354335 0.67695206 -5.5006194 9.537352 1.0731977 4.512543 10.1153 -2.3054366 4.8857856 -2.161334 11.202536 -1.2499856 3.0343318 -3.2444394 3.7020402 13.7967415 4.5083284 -6.387397 -6.5678434 2.5252228 1.9299217 -9.668352 -0.84365636 7.2102947 3.9753098 -6.127834 -2.6688943 4.428743 7.6676126 4.0179706 11.883585 1.7439462 -4.3759713 5.0857606 7.0935802 8.086135 2.9027674 7.0576982 2.0159287 2.4337902 2.734132 1.0203758 -1.0261985 3.6127763 -5.048018 1.475157 -7.2197766 5.9357495 -3.2602801 -0.35056925 3.7430706 8.302856 -8.26543 4.84284 -3.5409026 0.6735358 -7.351966 6.323764 -4.441327 -2.9071915 8.9572525 -4.8214774 4.4727116 -15.588406 4.51334 -9.235544 0.69032246 -4.314904 7.4741592 4.4348 2.3654141 0.9875881 -4.8588915 4.5201793 -3.4140952 6.490716 -4.381092 -8.190419 -9.933777 -4.827267 -2.4143631 2.0860012 -5.538279 1.6960791 6.3425207 -4.7783203 -0.8377818 -5.36644 9.86969 9.002878 2.9671834 -0.13906929 3.4683974 2.912972 -7.10942 10.854919 -0.6340132 -10.026269 -5.4070096 5.8487034 -6.20746 -4.6736774 -4.721477 1.940761 4.5281577 10.908328 -3.2944922 8.796104 -2.7910023 -4.271731 -2.6321254 -0.6523572 1.5590842 0.2868053 12.617414 -0.7713033 3.3851535 7.3210535 -4.9736814 -8.925368 7.5765066 -3.2068121 4.3779044 8.412472 6.3979316 -0.041981146 -1.793189 8.7635765 7.7251897 5.9206543 1.9519942 5.120728 -2.4739223 1.0927434 -1.9074415 0.75792414 2.4221075 3.5765035 1.9750435	Resolvin T4 is a docosanoid that is (8E,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 7 and 13. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T4(1-).
135409468	0.8847 9.0910425 -4.262533 -1.5319835 -0.25745583 -3.6679747 -11.334005 0.48717815 -4.6731524 0.21265401 5.2212324 -5.1515713 0.5097599 7.911481 1.5510739 2.1559584 4.451355 4.506173 -6.153285 4.664501 -5.402083 1.8025422 -0.67490506 -6.9585834 -0.68925095 -0.6675854 -2.450798 6.570595 -2.8977091 -2.2419374 -1.4730337 -0.44207135 4.8720818 5.60924 -0.22105588 4.1610255 2.639877 0.93037695 -0.63958514 -2.2252557 -3.0762284 -0.24927212 3.2493227 -4.556347 -0.05705359 -2.2928572 6.289773 -5.3803954 -0.76385355 -0.08099973 4.9133587 -1.114268 3.6260495 1.3026283 -3.8657274 0.81976676 -3.090288 -3.603899 -6.499144 0.22305721 0.9834952 1.164327 -2.1649027 3.9354422 -0.88281274 0.2113748 -2.5064948 3.7604496 -2.3517265 1.1809441 0.019026745 4.2784667 -0.6846924 -3.7093832 0.91240704 -2.9323049 -0.92628187 8.882728 10.754427 9.209269 3.8812907 -5.61382 2.396886 3.7503567 -0.39959598 -3.3672419 2.203935 -1.5924375 9.98871 -4.4258184 -1.5244211 -6.11414 -1.6615567 0.9393309 -2.2716732 6.2966676 -4.43648 -0.7635004 -7.3632793 0.49854088 -2.0300963 -7.1812778 -6.8408403 -3.1896954 6.0413957 0.74544936 0.8324998 -4.6885147 -0.76883435 4.2920923 -0.8158524 -5.6141706 -3.1638699 -2.4545035 9.235499 -4.925264 1.9654558 0.16094185 1.429001 4.8647757 1.1398172 -3.5711243 -8.761939 -1.7927743 9.8228035 -6.8728943 7.9258137 3.8097703 3.2348604 3.5787997 3.594198 -2.0492733 -10.738314 3.7027748 9.095518 4.129262 0.43128356 -3.7871957 0.5043927 6.0005655 -1.8173721 -1.6794609 1.9165412 3.900234 6.859171 -3.3719945 -4.504842 5.372009 -4.504947 2.5839078 6.7455397 -2.8633082 -10.427747 -0.9431156 -1.6371111 -2.351428 5.2676363 -0.034028523 0.15281947 -6.650996 0.6830231 -1.8650272 -10.230634 -1.2264196 2.6528637 -4.807989 10.98695 3.7619276 -2.6133075 -4.2439365 -4.1146593 -3.5909653 7.2408004 -4.238932 5.6053104 -2.7125058 0.9211409 0.7409088 -3.5240617 4.906655 5.9890947 -0.22707517 -4.3885016 -2.9911506 6.5856657 -2.7929468 -6.628697 5.315604 -1.7023405 0.24833156 11.074799 -0.4660424 0.65228385 -3.5713208 -7.4371896 -1.636426 3.615743 -3.6465056 -1.1283457 -1.040868 5.006157 -8.614999 2.500715 1.9069012 2.1126409 4.7903557 1.5354277 -4.540993 4.243831 4.26402 0.19169 8.958454 4.197309 2.719705 9.170718 -0.43397117 0.21098797 -1.2068573 -4.4338493 -1.4015249 7.839621 -12.90261 -5.8805614 -6.9372435 -7.5301843 -2.8447747 6.7509685 -7.5495405 2.5313442 -4.1617613 0.39058644 7.7492924 5.477776 -2.9390655 -0.10621057 1.5002339 -1.0946733 2.7603402 2.3156881 -0.35738528 1.9361222 -9.349095 -6.436755 2.8055432 -5.39124 -4.5856724 5.1937933 3.2346866 -4.8765645 2.7302153 5.965974 6.860811 5.4694767 -2.5445406 -5.5927706 0.7205187 5.2858725 -5.3595157 1.2125936 -8.830166 -2.9333918 -1.3828472 -7.701571 5.36424 -10.412298 -3.0579035 -3.3295157 -0.38239837 1.9419988 5.904408 1.4316796 -0.76224566 -0.76884 7.8279877 10.527069 -7.719737 2.0250154 4.3045726 -4.332551 -2.896061 -9.270131 -7.829416 -5.823726 6.989815 3.210264 -3.7233708 1.8954425 -0.46850926 3.3828924 -3.3930948 -0.14068905 0.29554254 8.358298 -4.123322 3.5952606 -3.5342083 3.1744995 -0.44032246 -0.7020792 2.9025865	N-desmethylclozapine is a dibenzodoazepine substituted with chloro and piperazino groups which is a major metabolite of clozapine; a potent and selective 5-HT2C serotonin receptor antagonist. It has a role as a metabolite, a delta-opioid receptor agonist and a serotonergic antagonist. It is a dibenzodiazepine, a member of piperazines and an organochlorine compound.
663145	5.091131 7.7556357 -3.3490334 -3.704846 -0.6642036 -0.7060285 -9.267659 2.858917 -4.468833 4.690895 5.7893724 -5.546013 -0.5506778 9.389128 1.1540365 -2.220574 4.7035236 1.1430224 -5.5352845 4.409991 -4.113843 1.0577966 -5.275561 -2.3112533 -4.7237678 0.026598088 -0.65246904 6.128116 -1.640499 -2.9996839 1.5955288 4.74014 1.2216388 5.538003 4.426174 0.3317824 2.1625302 0.40377522 -0.0563737 -2.4360335 -3.208779 1.749767 4.731389 0.74296033 -1.2608795 -0.6866758 7.5819464 -5.661225 -2.4392598 -0.09266597 5.2691927 0.42416164 2.0738811 1.5314555 -1.2302384 2.972326 -0.38162708 -1.1797309 -4.6560106 -0.655125 2.2014034 -5.0040884 -0.7522969 5.216519 -1.3434991 0.5886561 -0.8524411 1.3959659 -0.055104584 1.3741504 -0.9628376 1.1117812 -2.2308638 -2.0765045 -1.4774578 -0.92495126 -3.3344393 8.701111 6.0811715 4.7440114 -1.7138305 -3.7075913 2.695955 4.676494 0.69048417 -1.1240278 3.022117 -1.1476356 10.508881 -5.7520647 -3.328847 -6.7548003 -1.3453267 0.7836105 -1.7721032 4.015389 -1.4671155 -1.7088466 -1.707755 2.217737 -0.045365155 -7.656985 -6.059053 -1.936054 4.7961493 1.8000184 -1.8572901 -1.6875947 -2.2916229 3.4560745 -2.3337533 -0.56248903 -1.8199261 -3.0089793 6.4874 -5.341617 0.2999779 0.5533926 3.8078322 6.9212694 1.7820563 -1.6647532 -5.300457 -0.8875279 6.4295225 -5.49717 8.073458 2.4022062 -0.013649151 4.3675456 2.9598389 1.6670108 -9.310395 4.5116982 10.033079 0.52161604 2.1631472 -2.6090145 1.8459864 6.1044135 -1.6364529 -0.7519085 1.1217893 5.261344 4.6500115 -2.5336676 -3.900262 7.3508983 -6.191742 1.4192225 3.9517543 -1.1203468 -5.572941 1.6695766 -1.374804 -4.091264 2.137133 2.4576466 1.3131591 -7.3191495 -0.69461995 -0.8603852 -8.492909 -1.6457491 -0.58632433 -6.010213 9.553608 3.5382433 1.6613257 -2.6139038 -3.071392 -4.10052 7.025788 -1.5893263 1.2558914 -1.417482 0.49662757 1.0860468 -2.4816837 3.9091637 3.6569436 -0.49044654 -2.3827085 -1.2212273 3.9392638 -0.5303914 -0.33133167 2.0119126 -1.7060922 -0.49244398 8.638675 -0.75666237 1.6516516 -3.601585 -3.2640483 -1.4253585 0.08053973 -1.9000957 -0.07098001 0.6255264 5.2937403 -4.5548735 1.0354146 3.933075 1.1628615 4.702028 0.38218185 -0.8595749 3.8751905 4.8344564 1.021877 4.2504106 2.9396029 5.4453764 5.617442 4.5762377 1.0338063 0.68562627 -4.1724896 0.70685613 4.1307774 -11.138929 -3.672847 -5.2989335 -3.8163137 -2.2048337 5.4911923 -6.9106584 0.7783153 -1.4255702 -2.658214 2.227343 4.448791 -1.4469432 -0.062087715 3.5550563 -2.406103 2.903011 3.9997797 -2.1197252 -0.25892925 -8.327804 -6.7299185 0.6917677 -3.43295 -0.008492962 5.2802715 2.6961756 -3.4424078 0.118912645 3.3888373 3.5489495 6.2760024 -0.17902476 -3.9658117 3.6027577 3.9522264 -4.7309856 -0.06989816 -7.4311275 -2.6133611 0.2035912 -5.562862 4.7472715 -6.2025323 -1.6551688 -3.4661176 0.1870487 3.3337724 7.428544 0.046668023 0.06175092 1.011579 5.461746 9.845168 -6.056227 0.52784 -0.27704704 -2.8882306 -2.9266405 -5.294034 -5.8925595 -2.7577412 4.6594334 1.4093937 -4.29259 0.2582302 -3.3529809 3.6340969 -0.2828732 2.0313194 0.5962378 5.3830423 -0.68170935 1.6417642 -6.1227317 0.82169527 2.342861 -2.1828127 3.288499	Cardionogen-1 is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by 2-furyl and cyclohexyl groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos, expanding cardiac progenitor cells. A biphasic modulator of cardiogenesis, it can act as either a promotor or inhibitor of heart formation, depending on the stage of treatment. It has a role as a Wnt signalling inhibitor. It is a triazolothiadiazole and a member of furans.
135548615	-2.4086459 4.676813 -2.2975898 -2.659055 1.3619678 -4.881751 -7.6739287 1.4440986 -4.704126 4.0715995 7.088399 -5.7683177 2.4507077 6.7663646 5.335506 -1.49992 2.579976 0.44621092 -9.6428585 4.6011515 -2.7522085 -0.4170602 0.61936456 -4.7619944 -0.9303864 -1.9827881 -0.88784623 6.361228 -2.3432891 -4.274327 -0.1598196 -0.14467707 2.6146748 2.4465425 0.4711964 3.887484 2.5339048 2.045746 1.7406323 -0.4423226 -1.9826957 2.5585244 -0.4350198 -2.549889 -1.243558 -4.0881133 6.7045307 -5.4894595 -0.55786 1.9201782 6.017063 -0.19161762 3.2410092 2.6903977 -1.3628976 -0.23856427 -4.05089 -3.0309532 -4.9262276 -1.3836849 -0.20757562 -0.8965885 -0.3018111 2.1325235 -0.8535664 0.751057 -0.7215193 -0.16348678 -1.7182933 2.876284 1.0233876 1.4903591 -2.803248 1.3597115 -2.2813773 -0.52562934 -5.69988 5.494345 5.0367823 6.5542507 0.77468175 -3.7044194 0.49267116 1.4316522 -2.305927 -1.5029181 -0.3841247 -3.841007 7.2229447 -1.770971 -2.3046856 -5.5999184 0.4612643 1.0405978 1.7073919 1.1195076 -0.09911674 -0.6870547 -4.1917686 -0.28359264 -1.559816 -3.464508 -4.7840753 -2.8483324 3.464771 1.3731561 0.89231634 -4.8627176 1.9984163 1.053407 -3.4386292 -2.6067686 -4.880083 -3.243757 4.967619 -3.0109103 2.3873117 1.7373378 0.4557253 4.1759 2.2412524 -1.9815087 -3.183891 -0.87427413 7.92977 -5.7373366 5.3308544 4.204468 -0.6786609 1.925335 3.5888755 0.16076852 -6.075473 2.019314 4.7363214 1.6597093 -2.407602 -6.1050262 1.4341346 4.788679 -1.660696 -0.40354487 0.019401895 3.5015898 8.400462 -6.321067 -1.928801 1.7175552 -6.68903 1.1640757 8.080551 -4.420501 -9.880413 2.4236941 -1.1068503 0.31054005 2.0700207 0.065583155 2.1220624 -6.5087376 -2.2117014 -0.31707132 -3.773044 -0.80300415 6.6281633 -2.9655244 9.356292 4.064829 -1.4507691 -3.9709668 -0.29169875 -1.3133214 5.507215 -1.4881926 3.5052881 -2.3917828 3.3034873 -0.47234878 -5.025095 -0.62756073 5.9547796 -0.8447974 -3.6106968 -2.4873774 4.4154167 -0.35069916 -6.0768495 1.439257 -2.3016672 0.0800258 6.6630154 -2.0912814 0.31130892 -2.187132 -4.6463466 -0.5449399 2.2912552 -2.6851678 0.80911267 -1.4143772 2.6735773 -7.758615 2.201455 3.14815 0.8933746 1.1620224 0.20716825 -2.0027714 6.861458 2.7700503 -1.6726904 7.1904826 2.7866106 2.0165372 4.126006 1.9365293 -1.3529646 3.5831118 -0.62888616 -2.4506915 2.793111 -8.094528 -4.468017 -1.9423829 -5.4480205 1.3249079 6.7655725 -3.5125124 1.2279961 -3.006287 0.30311298 7.3165755 1.4669039 -2.0207202 -2.0949829 1.12854 -4.043856 -0.36977643 0.60677534 -1.6752855 0.34814864 -5.4928427 -2.4475527 -0.75453633 0.44085437 -0.9527842 3.4827542 -1.172386 -2.641916 3.4824035 0.31846544 5.0935597 5.332726 -1.0315093 -3.6545708 -0.31216282 2.65151 -4.9937663 -0.3735941 -4.523052 -1.2694868 -3.5465786 -5.4726086 2.4324439 -5.471384 -0.79534835 -2.6485384 3.2789965 0.43999732 4.58493 1.1322571 -1.9159288 2.521685 7.1343155 7.56703 -4.8925476 3.9873393 5.5279646 1.4516171 -0.2346277 -7.2891455 -5.6635723 -5.34982 5.5144343 4.4199505 -2.605827 5.2842293 -0.9818727 2.8980868 -0.8287247 1.9639399 1.4845327 4.4425354 -2.0471003 2.7336767 -2.1182735 0.35512352 1.9586542 1.5318142 3.0481133	2-hydroxy-3-methoxybenzaldehyde 2-pyridylhydrazone is a hydrazone obtained by formal condensation of the carbonyl group of 2-hydroxy-3-methoxybenzaldehyde with 2-hydrazinopyridine. It has a role as a chelator. It is a member of phenols, an aromatic ether, a member of pyridines and a hydrazone. It derives from a salicylaldehyde.
16681479	7.2645454 4.1858997 -1.9127781 -2.1568177 -6.947542 -0.94277114 -4.981088 -1.65776 4.9714613 10.383785 13.129672 -10.38063 -4.615546 17.655647 5.6172447 0.1959276 19.158987 -3.668567 -10.4407 5.0450354 -3.50281 -17.085987 -9.795708 3.3357608 -9.586046 4.3529067 -1.4211661 18.185703 -0.5078753 -10.716 3.0903695 2.2133932 -3.2219853 8.015395 13.7898655 -0.3915615 -2.1195536 6.1947517 -8.362516 -0.78033745 -7.958755 6.653212 20.643177 -6.1862593 -4.083768 -1.3756936 1.1429348 -1.2441738 -2.3078327 4.357765 7.379024 -9.414493 6.2132053 0.70826864 1.6946198 14.083781 -0.34630573 11.084508 -1.9439551 -0.8648149 11.452368 -8.102768 -5.284785 17.577051 -6.70031 -7.097573 3.877438 6.530224 0.56884897 -5.497556 -8.660782 -0.24180336 -11.176692 -2.999773 8.458202 -5.0735784 1.9117117 13.228017 6.0547147 6.940784 -3.4938316 -1.8399739 -1.9518657 10.918776 3.1410553 -5.4765773 2.9693878 -8.566385 13.577486 -4.4862 6.317003 -1.7738395 -5.6725106 2.6752 -0.6988671 8.579579 -0.07743266 6.6025243 -9.704558 -5.0425277 0.7550825 -15.461194 -6.776689 2.8987093 7.496219 8.511935 -9.011993 -13.344098 -4.582701 11.69073 -12.058848 8.321571 3.6788719 -2.4539263 9.481976 -6.720077 0.5876759 -4.674936 7.351095 12.326934 4.3541403 5.84991 -3.6802077 -2.351719 13.54035 -14.600555 10.789545 2.4030123 -3.960555 11.47368 1.2814431 1.5008749 -12.427455 1.3878138 11.816812 6.928852 4.132355 4.044607 12.4534445 11.523496 -8.954409 -0.6559017 1.2502759 6.101979 1.5943677 -8.9213 -10.820727 5.168547 -4.7797265 -1.7285821 -7.8611255 -4.0675616 -10.172343 3.7697277 7.2710023 -2.9033954 5.0117435 5.725931 9.755118 -6.601547 -3.6647387 3.5617795 -7.8503222 -3.6218581 -15.822283 2.0221267 10.567486 3.1404047 -9.149246 -6.5737553 3.5081322 8.814012 -0.9551434 1.3510875 -4.159779 -4.35684 -4.2518644 8.926973 -1.78632 3.2479706 -6.497025 5.657601 -9.804987 -1.0842407 7.2632017 0.035561696 -10.535091 4.7889495 2.5992827 1.525027 10.080584 6.198289 5.568567 -9.044201 7.381217 0.7197693 9.328899 -2.9815252 1.9017298 4.0346804 4.5104337 3.2480297 6.7465115 11.808324 3.9162917 6.262124 9.297186 -1.9084984 4.6518035 7.108674 1.2963104 -0.25120002 -9.669985 -9.373601 4.517999 1.0517288 1.1731248 -2.631058 0.57578623 4.252872 7.9582314 -7.7802515 -7.0137386 -1.5458966 0.252943 -13.369236 -2.5774815 3.0737934 2.8968503 8.718557 -1.6433109 2.1658304 5.0534406 -7.171347 2.435576 4.115652 5.2665057 -1.4423555 -3.2442489 -15.7862215 -6.9435983 1.4879739 -8.164853 3.2413843 -9.958445 -2.941922 -0.47416195 10.104033 -4.871582 -8.005069 1.2992971 2.7082055 -4.546004 0.3330614 0.0024751574 12.225959 7.293589 -4.7401834 4.453716 -1.0400308 -12.209954 2.726989 -9.376353 0.7557919 -6.0989213 -7.6160736 4.419451 -0.725713 6.709764 -4.9007325 3.1032727 -1.9662927 -4.9380183 15.8547945 7.794953 -2.0722423 -2.7824883 4.7248874 -3.8627043 -8.763983 -15.872429 -4.0771685 -0.9430587 1.2321546 -0.7320571 -7.1802926 -15.415827 2.036695 13.330296 6.1529136 7.804449 -2.946459 18.5174 7.3878284 -7.5417476 -16.80421 2.4897408 -4.4148006 2.0910695 9.066918	21beta-hydroxyolean-12-en-3-one is a pentacyclic triterpenoid that is olean-12-ene substituted by an oxo substituent at position 3 and a beta-hydroxy group at position 21. Isolated from the root barks of Hippocratea excelsa, it exhibits antigiardial activity. It has a role as a metabolite and an antiprotozoal drug. It is a pentacyclic triterpenoid, a secondary alcohol and a cyclic ketone. It derives from a hydride of an oleanane.
3833866	0.46794719 -1.697787 0.18428028 -0.06589431 -2.4055512 0.9845165 0.63077503 0.5511376 -0.39372918 1.4926126 1.9601957 0.32659146 0.62176144 1.1157151 0.49259156 -0.810243 3.1090515 -0.06717443 -1.613908 -0.075450815 -1.6159561 -0.80435646 0.14739549 -1.7747865 -1.7087232 -0.92496264 0.8897126 2.8025887 -0.8806405 -0.42991292 0.22600578 0.10720224 0.7551961 3.1620965 1.5968084 1.3144063 1.6595999 -0.2714163 -0.13975824 0.22929673 0.22370009 -0.39572394 -0.12442442 -1.6864413 -0.23666574 0.40159768 2.4055605 -0.71580935 -0.10481037 1.6789697 1.4324617 -0.34691983 1.7048541 -0.06715314 0.7387982 2.4200654 0.50039256 -1.1096646 -0.1364185 -0.57823867 1.7658195 -1.3113829 1.1685095 2.2514246 -0.4536765 -0.93418187 1.0671796 0.3582493 0.32303697 0.17372248 -1.1781623 1.4821724 -1.8212426 1.2588521 0.6398846 0.5727331 -1.7952077 -0.048437927 0.9291818 0.38818604 -0.47507554 1.0952014 0.6766227 1.8880069 0.4947552 -1.3581829 1.374869 -0.18491244 1.3819147 -0.17870055 -0.38312134 -0.71769035 1.0866805 1.0281978 -0.17379707 1.6382862 1.2538185 1.8304939 1.1749741 0.33624882 0.2794262 0.289938 1.6641927 0.22061805 -0.20228645 -0.2590038 -1.4900051 1.0876951 0.9755596 2.1966372 -1.8811482 -1.7259879 -2.2619264 -1.575067 -1.346044 0.3359347 -0.12363339 -0.24472558 0.41428736 0.9435192 -0.3210155 -0.038933575 0.8268446 -0.3716497 -1.2499219 -1.8166004 1.3472413 0.9993504 0.21590751 2.5024981 0.88017863 -1.2413064 -1.2809942 -0.14649537 -0.6747955 -0.040287875 -0.09002675 1.523624 1.6636595 0.62459433 -2.5711484 -0.92268443 0.7923461 1.1702659 2.0626953 -2.985667 -1.1207364 1.4868855 -1.3150085 0.7255043 -0.33737826 -1.0292531 -2.5104752 1.5238893 -0.13140936 0.08542915 -1.0319906 0.8822281 1.0569516 -0.77658105 0.45086214 0.846383 -0.99388015 -0.93566513 -1.3107309 0.572557 1.4242479 2.2715263 -1.5013069 -0.05769901 1.4083755 1.9996214 -0.53746855 0.001556091 0.84023106 -1.3889873 1.8965218 2.0495017 -0.67107385 0.23691905 1.9911216 -1.0791228 -0.033488825 0.570882 -0.28274497 -0.8840873 -0.9999994 0.67854166 0.1899386 0.5459019 0.31101805 0.93129516 0.2008078 -0.8411148 1.9762368 1.2811567 -0.59842026 -1.778078 1.0782554 1.2273673 -0.23430893 0.02071222 0.6440403 -0.08228959 -2.0669875 0.7439158 -0.8292537 -0.53676605 0.43152457 -0.023178771 1.3574697 0.88797224 -0.4335026 0.4071565 0.61209995 0.95586675 -0.6732926 1.3942337 0.89612734 1.6487242 1.3002534 -0.47963235 0.31451795 -0.110761106 -1.698678 -0.70122325 -0.32090545 0.051939398 0.37205255 0.5108712 0.6046938 1.7408195 0.053570736 0.083871454 0.76432514 -0.160393 -0.14925449 0.31833422 0.81088924 -0.8161037 0.7941874 1.3302633 1.037846 -0.8218602 -0.38898683 0.88416886 0.11973581 0.14023934 -1.7756978 0.17748493 0.24937572 2.1901324 1.931457 0.91351014 -0.58803016 -0.13694474 -0.5371281 -1.381779 0.87906104 0.7556548 -0.27881953 1.8577635 -1.0960238 -1.5366474 -0.10961352 -0.2225673 1.2622737 0.13021705 1.8348866 0.31126314 0.006050676 -0.7010208 0.43579614 0.72468024 1.1529012 -2.274176 -1.173198 1.4154829 -0.17474464 -0.44249627 -1.9821701 0.061547916 -3.0556161 0.3979464 1.4483985 -0.36304453 -1.7772664 -0.24926317 1.7471056 1.6810335 2.2122855 0.45090905 2.5551167 -1.655435 -0.46948543 -2.7206113 -0.10948023 2.4677875 0.2924559 -0.5154939	Tert-butylammonium is the cation resulting from the protonation of the nitrogen atom of tert-butylamine. It is a conjugate acid of a tert-butylamine.
146026556	5.3795824 16.236187 -8.72363 -17.878036 -10.684414 -5.4512124 -18.425205 9.510887 -8.132915 12.42381 17.04481 -21.78452 10.103808 32.744232 8.751 -16.681608 15.220847 0.008303493 -25.656103 0.54678214 -7.6407213 -11.95258 -4.824188 -22.39568 -12.126676 4.501903 2.399497 27.290081 -10.860494 -10.252086 -7.0604296 1.7561461 6.635052 13.837607 11.916348 12.721265 2.2500226 12.993139 0.29069918 2.7963753 4.5425324 -10.014727 -1.9492054 -18.809288 -9.08634 -1.7160734 9.449906 -9.895744 -0.94443804 11.493713 16.248856 -3.6275876 15.833789 21.796392 10.293404 5.761025 -2.3321102 -9.37816 -5.6081986 -2.5250344 6.4563756 -12.2018585 -7.7519875 16.117157 -5.5957303 0.5573386 3.6804702 5.1403456 6.552187 -0.84772706 14.09878 6.8451834 -22.32161 -3.6047306 -9.902783 -0.008701786 -13.70607 14.288805 21.150494 10.532513 -1.8804941 -9.870753 2.8642223 7.090118 3.6698046 0.8949087 -1.5778408 0.8044262 12.922011 -10.241993 -14.144873 -0.5434542 11.395422 -3.7186298 -1.9575999 5.3929505 7.9241924 3.001663 -2.3752084 5.3813615 7.0920134 -22.090086 -20.002773 -12.594351 -6.8762484 6.460423 4.1601257 -6.3519807 10.287602 3.2240324 -9.674414 2.0308275 -24.331472 -8.335066 1.8879465 -9.275042 0.30778033 -1.7943988 9.951896 23.755503 23.273046 -5.712756 -1.8117776 -3.1748211 10.439317 -25.360891 21.746218 10.324184 -8.122758 11.111255 15.263791 -12.763056 -20.209352 -2.0346816 25.257362 5.420693 -0.06640712 0.47495294 29.836733 16.310183 -18.023075 -4.7186713 -8.213574 17.332733 13.371843 -31.673573 -5.5907745 4.159732 -25.685621 6.5637913 1.7634935 -6.397586 -43.445892 7.591604 -1.4774766 -4.4860063 11.226778 19.118769 17.219185 -18.103327 -13.998534 11.6435 -3.9000425 -17.345991 12.291102 -3.1019642 5.810913 14.720482 0.8001375 3.8455124 -1.1215874 7.9695444 5.721297 -0.7634607 -0.4790253 -8.380097 20.015583 10.055111 -3.4792132 -1.16063 12.377935 -2.5968933 -14.0758705 -8.645038 17.726759 -5.576214 -23.654762 11.658302 7.016595 7.013513 21.151543 17.951078 0.019669265 -8.41309 -5.8720646 0.63981146 7.2136984 -7.055295 5.449815 -1.736135 -3.9680727 -8.370418 9.162657 9.179514 -10.063356 -3.2654076 -2.5403316 -9.558479 15.393286 3.4548132 -6.9801536 22.640833 10.470278 -4.1187806 15.863677 -2.0022323 2.5532265 2.3561738 7.005026 -1.8890738 3.3384643 -7.607495 -17.265844 5.0857263 -27.475563 3.521993 13.317194 -11.894912 3.4532726 -7.541565 2.9924319 13.889755 3.3742795 -25.214657 10.065065 2.3989687 12.914627 -4.6473193 4.6649847 -5.4921227 5.30142 -4.0631046 -6.65584 -7.4489064 -1.1724846 -1.4308497 5.674348 5.204171 -5.4411597 8.179814 9.753482 9.00847 5.167415 5.748799 -3.2472672 -1.1720347 20.573797 -10.466839 -1.3871288 -19.70228 2.2631187 -17.778326 -13.101252 7.055159 -12.043426 17.758583 5.229617 2.1470153 3.1882646 2.5620062 -8.500089 3.3679 16.846325 18.33375 9.466653 -1.8759323 8.3770075 12.558648 4.0771775 -8.7575 -25.516771 1.3675345 -13.732851 2.7276716 13.898409 -3.7520757 1.9252821 -5.1334815 18.602253 -2.2070656 10.496053 7.9858356 16.328447 -5.216008 2.216179 -12.831749 6.5144196 11.036499 3.34564 7.078522	Ferroheme a(2-) is the porphyrin carboxylic acid anion that is ferroheme a protonated to pH 7.3. It is a conjugate base of a ferroheme a.
2951	1.5651243 9.721907 -3.21751 -3.0743957 -0.9201307 -7.806474 -10.856366 4.5113487 -3.9815612 5.236237 10.669312 -10.262509 1.4856095 8.859975 2.7612774 -2.6618319 1.4401536 1.5415609 -8.831588 4.4830284 -5.3771496 -1.5185353 -2.4518204 -5.543255 -3.293593 -2.2727692 -2.0768871 6.427556 -4.7121687 -4.5849 -2.6577225 -1.1957219 3.845962 3.1255617 1.2780758 5.6698017 0.58492464 2.4398692 1.1103625 0.9931086 -2.3695521 0.115645714 -0.37786263 -1.0593029 -0.5284147 0.20043467 8.841916 -5.67867 -3.6224031 -1.2914909 8.575846 -1.6641144 2.613881 4.8066792 -1.1626278 -1.9717402 -3.2890725 -5.7960386 -6.550431 0.014838196 0.96668184 -1.2170931 -3.0251863 -0.59387255 0.6541534 2.9457192 2.1465638 3.662751 -1.9186692 1.8213682 2.8345761 -2.5573971 0.033206552 1.2770147 -2.1113143 -4.523909 -4.86657 7.3660827 10.685001 4.8680058 0.78899753 -8.732154 0.56899345 2.47154 -0.08731328 -3.6203446 0.45634001 -0.002266707 8.0547 -3.8494503 -1.867637 -5.115488 0.2855193 -1.4532915 -2.527728 2.4523952 2.3724391 -4.6004915 -4.6526446 0.9855635 -1.9655951 -3.3966546 -6.462462 -3.129226 3.3332226 0.50626516 2.2022476 -4.4937477 3.3083794 2.195426 -6.7151585 -1.057422 -3.123117 -2.4580166 7.2148004 -3.101187 -2.431631 -1.7508692 3.4604223 6.2940855 3.764951 -2.105452 -6.0661006 -4.6902723 8.148544 -4.921473 5.753896 7.676131 -0.960252 2.230999 1.3118615 -2.387352 -6.346416 1.3732123 5.320787 2.8007178 1.9198353 -7.049082 3.4069738 5.028503 2.295817 -1.6491055 0.47381347 5.822165 10.996433 -2.911005 -1.9632229 8.167046 -4.473831 -1.0381308 8.102382 -4.375818 -10.310695 -2.397935 -1.3475716 -0.2866658 3.471612 2.2511904 -0.04382359 -3.8738923 -2.6139164 0.9521542 -5.5688567 -0.8934388 7.7247977 -4.6583753 10.55709 4.567008 -4.5198317 -5.6260085 0.6301875 0.33980334 7.048536 -4.92554 4.495715 -1.1267391 7.480296 1.0558157 -2.6487823 3.7612762 4.439274 -1.4942085 -7.2609253 -4.757479 1.5109925 0.32154334 -7.205001 3.7042294 0.3331132 -0.74250066 8.76594 0.9456107 -0.32539696 -2.057119 -9.5483675 0.528762 3.9285195 -2.680595 -1.2331413 -0.99458265 -0.903925 -9.546102 1.386823 4.157396 2.6134317 1.8748893 2.1997073 -4.70436 8.069988 4.575409 -2.6069067 8.799125 3.4714532 4.1835246 4.5775924 -0.094654754 0.7307042 3.1082017 -2.8915474 -2.8729424 2.8179564 -11.300059 -5.423418 -4.9709034 -6.0736194 0.18089072 12.747507 -9.077531 1.803851 -7.0987654 1.1611317 9.039396 4.7116632 -0.9573905 -0.7891853 -0.21600708 -4.836297 1.5391871 2.692906 -1.2192584 2.567963 -10.744649 -7.0342236 0.8165943 0.05481808 -3.3722484 7.448092 1.6461933 -4.6057086 4.2800703 2.338492 7.2094874 7.867946 -1.0206201 -5.558909 -1.0827618 5.2246275 -6.100288 -0.43121022 -10.174231 2.0225067 -5.1446943 -4.777483 4.5568604 -8.615033 -1.292285 -2.8501968 3.4989734 1.6780118 5.871076 2.4462745 0.07688278 3.027466 9.4770975 11.160847 -4.2265906 7.632566 4.6082544 1.182637 -1.2869635 -9.369414 -6.6462154 -5.5996666 6.0414014 5.0860505 -3.998232 1.8552037 -0.35443977 3.4447992 1.3358067 3.336682 2.5581884 6.6154113 -4.164191 7.251498 -1.6527739 1.1981874 0.72978836 1.8004638 3.066369	Dantrolene(1-) is the organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of dantrolene. It is a conjugate base of a dantrolene.
3856412	1.740782 2.6717744 1.6577307 -7.0052757 4.03461 -5.663667 -2.8783743 7.933075 -5.6469264 5.01243 7.346309 -8.851322 0.6284323 -4.003199 -0.26756397 -7.463195 -3.1259806 4.021619 -9.480053 0.25900924 -8.599026 -5.0870337 -1.3392004 -14.27845 -1.2308664 8.112878 2.7018752 7.0722537 -8.480445 -5.931716 -1.288909 -5.9434824 -1.3332435 7.7755537 4.6596537 6.5390635 -5.0965357 15.412115 -3.1468537 7.5023155 -3.4751892 -9.719365 1.197677 0.09930007 -11.327552 0.36427665 -0.7699957 1.7863626 -2.77686 7.4864187 6.7512994 4.6725698 6.948201 6.979422 3.0970829 -5.8221207 1.1878738 -1.0356642 0.10873406 -4.1502647 -0.3082037 -8.198621 1.364159 9.06977 4.462162 0.24097924 -0.12834974 -0.9892088 2.9286766 -1.4085114 0.6192434 -3.068779 -3.894899 5.3048806 -2.5586617 -1.8458115 -1.7017578 5.785879 3.011411 2.9960496 -5.6548996 -4.1915298 -1.8175848 7.261303 2.25306 -0.6551677 0.30239695 4.0421333 11.855783 -4.2757325 2.6315703 7.2547975 2.9362533 1.0498759 0.48673916 -0.6170488 4.303259 -1.902553 3.5247455 9.0522585 2.13851 6.011254 -6.060451 1.4050424 -7.8108916 4.9423695 0.8283527 -0.25723416 4.2089524 9.36701 -9.301058 5.819808 -6.6959352 -2.4025216 2.3071601 -0.30611232 -0.3892457 3.3935897 2.7127826 12.724547 12.346822 3.0606003 -8.411964 -2.7237012 4.0654263 -12.942205 7.907357 7.626484 2.9745457 7.259899 12.269328 -7.876707 -2.7884142 5.251232 5.288377 -3.4280288 6.5696893 1.3017038 13.414587 0.3163413 -7.2630405 0.9867122 1.4396966 5.2990446 12.097752 -12.985155 -6.268168 11.541785 -6.9758267 1.0675243 4.6507306 -2.2561164 -3.04536 1.3502206 -5.49422 2.6140196 6.6702795 8.587797 13.654271 -0.35644454 -9.192966 1.6593643 -7.8056903 -5.77774 8.465747 -0.6334551 5.1146946 8.208129 -6.732079 6.0414505 4.7594924 8.10443 -0.6659671 0.6210813 -2.2227914 -0.27200413 14.251467 7.334678 -12.669761 -13.725014 2.5873287 4.052328 -5.234279 2.3218644 7.4617505 6.28448 -1.7093194 1.2459605 4.823357 8.8463955 4.288922 13.777268 -2.25544 0.8107004 -2.746215 0.015393391 2.3830667 7.435094 4.2451553 0.4432419 -7.975361 -5.045327 5.571779 6.5115747 0.77106047 -6.4838324 0.96373004 1.4529694 0.7931292 3.3109467 -5.5633554 -0.6151575 4.4692383 -8.1418 2.3078425 -1.5233275 -7.8395047 -3.2416232 5.326312 -3.1877344 -3.7236068 6.2131586 -6.905722 4.7069945 -15.770419 -0.011552632 -3.5293233 2.1675699 -5.346542 6.9390755 -2.0827208 3.3038743 -6.692153 -3.6987865 1.2122685 1.0237807 10.836911 0.6643859 -3.640785 1.3189979 0.5193816 -3.3067565 2.3524532 -2.2664716 2.4259915 3.555435 6.3115582 -3.763963 -4.8344274 6.6357975 6.7469435 0.2739953 0.34333608 1.6288599 -2.1522717 -3.6334586 6.0473638 -7.3190193 -6.0023766 -6.083929 2.9066758 -7.0839596 -0.11595988 -2.9345055 5.167672 -1.7288725 1.1612272 -3.8908207 8.325717 -1.6633025 -4.6371384 -4.0650277 2.9992273 5.7197084 2.989773 8.028572 -3.7638576 -4.3887734 7.523789 -5.0524807 -6.5630393 -1.6412916 -3.732909 -1.5829151 12.121929 1.6963233 3.2678769 0.34161568 8.540767 5.1531906 12.43399 0.9727644 6.508838 0.64916754 2.9185274 -8.053479 5.2217155 0.5687456 6.67868 5.811985	N-stearoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-stearoyltaurine; major species at pH 7.3. It is a conjugate base of a N-stearoyltaurine.
44224030	-2.6341867 6.030286 -3.8422184 -2.0244865 -5.181706 -7.351914 -6.0893154 2.3908482 -0.77281195 1.4740287 9.469322 -8.993365 -0.37161243 14.252934 4.3969417 -2.2201397 7.7004776 1.5298235 -16.488297 5.1631765 -3.715397 -6.963432 -2.5123258 -3.2312498 -3.9260278 -1.841666 -0.10555923 11.078831 -1.5746593 -3.1696115 1.4304792 -3.9760008 3.2510042 5.5721292 6.32422 6.9940505 1.238511 1.9647563 -0.019790076 -1.7033887 -0.47117576 -0.98376226 -1.22282 -6.3717575 0.5302864 -1.9387889 7.453142 -4.3673706 0.2596488 5.981867 8.0526705 -0.40397513 4.2478085 4.761071 -0.14749247 3.1635978 -5.505971 -3.537085 -3.1930356 -2.650524 -1.489961 -3.8703094 -1.7645273 5.042525 -2.1179276 1.0416251 5.380711 4.7929463 1.6436787 0.9980479 3.910246 -0.43018273 -0.6373614 0.23715605 -2.3842108 -2.3349338 -7.4749207 12.7499075 7.944593 10.195487 -4.2804127 -5.6570096 2.3902907 3.2757385 1.0010684 -4.1516695 -1.2515943 -3.6063986 11.504808 -3.7049649 -1.9863105 -3.9360576 -0.2699238 -1.2983965 -0.8706829 4.1689734 1.5918602 0.51812863 -2.891678 -0.5266794 1.6215304 -7.60108 -8.616269 -5.0286784 3.8770568 1.4462918 -1.1842483 -1.4365647 2.9231665 -2.0922756 -6.6595016 -2.4104776 -3.2625608 -0.118497774 6.770689 -2.675545 -2.8974056 -0.14226606 5.205669 7.427981 5.4075384 1.8296595 -5.0433254 -2.3617148 5.9424496 -9.328285 8.028431 6.776289 -5.951998 2.1877608 4.4912734 2.194967 -8.091777 1.2848173 11.407932 2.5457208 0.59743685 -2.6650617 5.8585052 8.053814 -2.0704045 -2.610186 -1.962244 7.1801176 8.048683 -5.9969764 -2.0609956 2.593032 -5.643495 -3.0638552 5.3370013 -1.923981 -14.802353 2.8036058 -0.87700486 1.7437929 6.6715307 1.2935369 0.319175 -5.7953157 -4.787423 4.5942607 -0.1856662 -5.1892595 7.6056757 -3.7940824 9.512149 4.553942 -2.5542884 -4.161931 -1.2287189 6.3730044 4.809554 -3.4398718 -1.7026811 0.2244021 5.6876917 2.42417 -2.7480755 0.048931733 1.777778 -1.4834626 -9.255843 -2.7185175 2.2351682 -1.2229182 -4.6369047 3.654377 4.4885583 1.9168637 3.8910198 3.2781482 2.769422 -0.38311827 -3.964588 0.3048159 4.5022287 -2.8032908 -0.4226418 -0.96224016 0.809241 -4.4124603 2.212009 4.103556 2.279512 2.1962512 -1.0160528 -2.3251562 6.325162 1.6885263 -0.08701236 4.8200336 1.3442063 -2.2028666 1.8462515 -0.2727421 2.1406898 3.4827886 -0.91243815 -1.3897425 1.0516001 -5.242231 -3.5748184 -0.12629566 -4.4810877 -1.6333622 4.5304875 -3.5969572 0.1777609 -2.3285465 3.2035677 6.243288 3.8458745 -0.67087847 0.5691081 -2.3203726 -1.7348644 -0.014095508 -1.754015 -4.4471345 -1.6635283 -7.7536273 -5.5114007 -1.3434857 3.6793995 -0.43567482 1.5612607 1.0441643 -4.144338 1.5371685 3.466061 4.763915 6.0294914 3.381991 -2.5552652 -2.9696367 4.172092 -4.662911 1.3189929 -3.719866 0.6661626 -6.1707134 -3.2838464 3.0410304 -6.2195363 1.4699827 1.6512179 0.8134421 2.9586234 3.865102 3.104464 -4.362026 -1.8719304 8.127351 9.745964 0.8829798 4.656043 4.606235 2.4938402 -2.7325416 -13.121761 -3.3710132 -7.066761 8.540082 8.481682 -4.3108587 -0.9800528 0.44925976 8.415465 3.0483599 1.1111147 1.0067872 9.03893 -4.642028 1.4642576 -3.7599025 -0.032667555 -2.1453674 2.457968 4.2366195	Aflatoxin B1 dialdehyde is a 1,4-dialdehyde compound having a hydroxy substituent at the 2-position and a 7-hydroxy-9-methoxy-3,4-dioxo-1,4-dihydro-3H-furo[3,4-c]chromen-6-yl group at the 3-position. It is a dialdehyde and a furochromene. It is a conjugate acid of an aflatoxin B1 dialdehyde(1-).
25111945	2.5414336 7.653217 -3.7194405 -1.8157097 -4.921793 -4.7771287 -6.914578 1.2229213 1.2836426 6.018528 5.116058 -4.9018083 0.12214014 9.89348 3.8865933 -1.7267544 8.210227 0.608865 -10.664708 5.2090554 -2.80912 -9.631514 -7.61389 -0.2306968 -4.122205 0.7356514 -1.001353 9.3008 1.1580262 -5.823848 1.8638531 -3.5855632 1.506072 5.05216 5.5485044 1.6206641 1.7769946 4.131367 -1.3782481 -2.3359523 -3.6733544 4.3298726 9.550061 -5.498956 1.0963798 -6.444932 3.815356 -4.531326 -4.4010806 3.4225266 9.2369175 -2.6097434 6.0077825 2.2841618 0.5149298 4.997029 -4.4884014 -1.0575542 -2.995506 0.22310515 5.4109783 -4.0764394 -5.838955 7.756535 -1.2254243 0.1287824 4.628168 4.9249935 0.9943783 0.08538711 -3.1083305 0.17693558 -1.7055104 0.21402538 2.263651 -2.0622456 -4.039996 12.567782 6.622604 7.964053 -0.12117331 -3.2323027 4.5615463 4.9444637 1.0653971 -4.319399 2.845822 -5.434234 10.721538 -4.3615894 1.2687836 -4.105187 -2.1832666 -1.193748 -2.5976517 4.419285 1.9984028 1.3008481 -5.7819114 -3.5276184 -1.3234425 -9.242747 -8.209598 -2.2307208 8.795965 2.6744764 -0.21814772 -7.368734 -0.7947161 2.5838978 -4.65795 0.2590774 -0.10857469 -1.9942018 9.190037 -2.0331223 0.5497595 -2.8576002 4.307033 6.7664304 1.8897272 -0.8220057 -5.317898 -2.0995579 8.63813 -10.047753 6.513419 5.331814 -1.4707226 5.5568724 3.926472 1.3720186 -8.591046 3.1726234 11.924713 4.328751 2.3498907 -1.8039812 3.3960118 7.4023023 -0.8942853 -0.8790288 -0.27874413 4.4106307 6.07515 -5.0177183 -4.194388 2.7068002 -5.2323675 -1.7569674 3.938459 -2.638295 -10.939723 2.2180037 0.62520266 -1.3374245 6.187556 1.690069 -0.74074197 -6.413127 -1.604216 0.87043333 -3.013362 -2.229147 -0.24517494 -1.5785332 12.149424 3.758942 -8.857037 -6.0016117 -1.6281072 1.634658 6.09803 -2.1062443 -0.47532615 -2.5720222 1.2551075 2.3976648 -1.0222385 5.3739347 0.12481552 1.632514 -9.626599 -3.548918 1.3261176 0.094340235 -6.856225 4.922153 1.9129602 -0.47488713 4.6168127 0.1227321 1.0125906 -0.62274253 0.20441836 -2.0929532 8.530437 -0.86470157 0.77204764 1.7018151 0.6257971 -6.283679 0.67130166 6.9625263 3.3652303 3.5948062 2.2764075 -4.1607924 5.231325 4.684512 0.8946285 4.3525257 0.33076075 -5.718425 3.9473774 1.3971043 -0.80783826 0.83353084 -1.095473 0.682873 4.549932 -11.548398 -3.9127166 -0.7152434 -4.6912594 -4.0234723 4.564386 -2.1784081 3.30874 0.009129614 3.193383 7.2978272 8.338402 -3.124263 -0.68382776 0.5986649 -2.0957701 2.1030986 -0.6644482 -7.3814297 -2.8640792 -6.4594064 -9.72067 3.3504198 -2.9513109 -4.802379 1.9956204 1.5153008 -6.4764757 -4.6821094 4.1444416 5.0287585 1.1247576 1.6980907 -1.5048937 3.0443647 4.1536427 -3.1886349 0.01723124 -4.0353208 -5.2787843 -2.4422631 -2.9083326 3.5140252 -7.6089606 -3.6892056 -1.5670066 -1.3030277 0.8572042 3.686811 1.2426802 -1.0965635 -2.7273345 7.395163 9.551353 -4.2227983 2.4080987 6.196853 -0.5633112 -1.9972305 -11.740337 -6.034288 -3.9720807 9.7701025 4.72889 -6.1547947 -6.0478473 0.025160015 8.372693 1.2623098 0.20555612 -0.5340091 11.370975 1.0095782 1.3339546 -8.61373 6.8578143 -3.676665 -2.4081717 8.474199	Salvileucalin B is a diterpenoid with a rearranged neo-clerodane skeleton isolated from Salvia leucantha and has been shown exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a gamma-lactone, a member of furans and a bridged compound.
6919876	0.99941367 1.4764636 -0.038078167 -1.3246956 -3.962316 -3.2102802 -1.5430307 -1.48301 0.5624245 1.4179769 3.7107542 -0.5754296 -0.07617085 -0.26968646 -0.3935171 -0.8575123 5.2608943 -0.56873 -3.9946642 0.91442484 -1.4231302 -4.0903726 -0.7267085 -2.77148 -2.9661963 0.27646896 0.41418788 5.878399 1.3130071 -1.8659353 -2.1911304 -0.76441365 2.155361 3.9202957 3.7530098 0.9551852 0.71072584 0.89996976 0.7890685 1.0596739 -2.8509176 0.11217658 3.6841552 -4.018639 -1.3320578 -0.44479573 -0.6886534 -1.8845317 -1.3965474 -0.9417265 4.474778 -1.43778 3.5026016 2.2310247 2.8318071 5.189254 -1.6781397 -0.13893408 -1.9208235 -1.0291939 2.5390081 -1.1106102 -1.6492268 4.6806927 -1.569315 0.8585719 3.0783257 1.9270806 2.5544515 -1.1199082 0.23529531 5.2015276 -5.347634 -2.1487513 -2.3470697 -2.1216118 -1.4717221 1.6077766 2.3050282 1.8801533 -0.37667048 -2.1052933 -1.233931 1.6778183 1.1629233 -2.8756692 -1.1095369 1.710458 2.8791616 0.41114226 0.41961914 -1.2905073 0.2430403 2.0317543 -3.088432 1.1083796 1.3995128 0.59401244 -2.5950983 -1.5550468 6.0313406 -4.1714416 -2.6546192 -1.5833696 0.14002137 2.3611567 -1.8481196 -2.1166177 -1.0957192 4.701939 -1.4236954 0.8328572 -0.6829914 -1.9406083 0.40912414 -1.830505 -0.5730779 0.27147117 1.5529625 1.9987683 2.8671048 -3.0888815 -0.096741095 -1.4845586 1.8072971 -5.1066694 5.426588 1.2895111 -0.75501305 2.201095 1.1139203 -2.1020813 -5.0190744 4.4187746 4.573765 3.553756 0.97655267 0.4997888 5.368465 1.3314456 0.3230818 -0.045643028 0.55064327 2.0952983 2.7271607 -7.5825963 -2.7453594 3.192241 -0.96263677 -1.3819078 -2.6780844 -1.2006438 -1.7199769 0.22782767 3.1488364 -0.0548196 2.7058327 1.6082286 1.2382663 -1.8632475 -3.811154 1.102981 0.34429282 -1.8806005 -4.051739 -1.9847997 7.5148125 3.0393348 -5.2141514 -0.34914017 -0.5585271 2.653679 1.9444205 0.5867841 0.47669452 -4.0201054 0.70584035 -0.27083552 0.9580969 0.40311363 0.61626256 1.3054551 -3.6809335 -1.7847259 0.6309188 -0.16730401 -6.283395 1.6761782 1.8724452 0.22597 4.4269814 2.6843035 1.7624902 -1.3266704 0.29771873 -0.6074191 5.2291665 -2.1183784 0.036082715 1.2614214 -0.8364612 1.2020886 1.3365564 4.109839 -0.11542275 -0.54470956 2.3301513 0.24830835 2.145771 0.5822689 -3.0411875 1.5414886 0.15295106 -3.2112608 4.0205793 -0.6085854 -1.8074101 -1.2710733 1.9758648 2.8356009 2.9576101 -1.0406121 -3.853143 1.1808828 -1.9526618 -0.73603904 0.21931396 -1.3185606 0.90655905 1.5974422 2.138301 4.0714245 -0.0029053316 -1.474147 0.37664187 1.4012505 1.8777815 -1.998575 -3.8200436 -0.9628358 0.2487721 0.79682845 -2.6789055 1.8841165 -2.7804928 -2.1270368 1.0101624 2.9232044 -3.5038598 -2.021725 0.88056993 0.37851867 -1.3101841 -0.5030007 0.16023466 2.1573634 3.2272675 -1.278866 2.0501142 -0.9557806 -1.9331071 -0.7116474 0.24719453 -0.58093995 -1.7767243 -1.7461299 1.1498643 1.3097788 1.5227983 -3.254949 0.18167508 -0.56566447 3.602334 5.1582885 2.877627 0.11218007 -0.015679955 2.0169537 -3.024732 -0.25780904 -5.0686827 0.4187162 -2.003712 -1.0010982 -1.8375396 1.1708571 -3.0661435 -1.4603068 1.1165141 1.1528044 4.873892 1.4196644 2.2750814 0.1160564 0.90098965 -3.0911934 2.0119703 3.063952 2.8693285 1.2469603	(1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid; major microspecies at pH 7.3. It is a conjugate base of a (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.
91666368	8.248398 15.685822 6.0096483 -17.96126 5.7780676 -13.533688 -8.011801 15.337542 -13.6131935 11.0643015 18.433937 -18.915148 6.154433 -8.189503 -3.110229 -11.609737 0.7270316 15.630255 -25.906683 0.825688 -13.436829 -9.384335 -0.0060453713 -32.44679 -8.96037 18.477135 2.407331 23.625357 -16.601593 -15.997589 1.5807768 -13.010617 -4.2409897 15.57951 21.02012 15.364791 -10.057479 36.2529 -4.7046676 17.49988 -6.4139304 -21.55764 -3.438706 -9.0914135 -27.506437 0.5023496 -4.532505 8.1239605 -3.2705202 15.632018 21.31684 10.21787 15.957674 15.100973 13.641078 -19.606464 3.4432428 -3.720924 -0.5751263 -9.929556 -3.92393 -26.766289 4.1903806 33.05387 13.751962 2.1500514 0.3680188 -4.7594366 12.669989 -5.8248143 0.62274504 -2.91957 -15.082272 15.647281 -5.365493 2.9605875 -6.4402704 16.789455 5.042498 5.300655 -17.259823 -5.1341596 0.6045827 18.487392 5.2245584 -0.66223603 8.61081 8.973397 32.171688 -18.034203 6.1538625 15.921158 16.88669 -2.2317564 -0.7267353 -3.2799377 7.96724 -2.98343 15.436096 17.846695 15.148016 12.951773 -13.660272 -1.9898912 -24.00743 12.307035 5.262381 0.37064952 9.481448 26.546143 -13.707627 11.378253 -23.462826 -4.0852985 3.983119 0.83326286 -7.6425304 10.3434925 15.42902 23.380083 31.651657 7.523174 -16.429977 -1.6298803 13.365216 -41.33835 22.65882 29.662899 2.5130484 22.112648 30.504728 -17.880915 -12.20807 13.976393 21.41924 -7.072544 11.901735 7.767558 35.99418 3.613161 -15.350413 1.8762031 0.31846514 13.2396965 29.462967 -40.744247 -11.662236 30.979158 -23.637976 4.1130977 9.073625 0.39642787 -19.365353 6.960813 -14.142614 9.998514 16.42087 29.2843 40.476765 -5.4143963 -29.226665 5.971174 -17.21731 -18.497778 21.925123 0.4682864 17.154177 25.309769 -15.986266 18.424124 11.9050045 23.187485 -2.8035464 3.4813375 -6.414725 -2.571453 37.425224 13.51421 -29.40525 -30.952549 3.756386 3.974235 -12.423819 4.054101 19.970453 12.3590355 -4.7175074 1.2121887 12.838471 21.240574 6.3503213 34.718735 -4.7519455 -2.4428394 -1.302146 4.502977 6.3080654 17.095427 11.386688 4.535163 -19.200237 -3.2208478 10.545582 10.994412 5.353783 -17.476675 2.525226 0.27077043 1.5421467 4.5994306 -11.9254055 -1.8734497 14.21699 -24.08029 1.6814427 -1.7977359 -16.194689 -5.550974 25.007195 -7.8906302 -9.901953 17.62828 -15.970023 13.19601 -46.83515 6.252653 -14.785627 1.6533505 -15.834233 16.69286 3.0510187 7.0590734 -15.068698 -15.022558 3.0986545 3.007217 32.013508 -1.0540991 -13.087569 -0.033540294 -0.93885756 -5.406991 9.032194 -7.865729 8.63154 7.5367436 5.452551 -6.5729074 -9.327081 21.88489 17.840214 -2.1016479 -2.093099 2.6659608 4.17436 -7.524666 17.350948 -20.402786 -17.759766 -11.984699 6.2856884 -15.881055 -2.9177754 -12.392819 16.982998 -1.1085513 3.6415846 -14.587361 20.442879 -10.149035 -13.738789 -7.9320498 6.8167505 4.372355 4.4181094 30.70036 -11.235591 -13.682707 19.002602 -9.827227 -12.255194 -1.2743796 -10.356381 -5.1774406 23.026382 11.067615 5.9575744 -6.709302 17.07309 12.79229 22.445004 4.672075 16.054003 -1.2730825 11.87538 -17.522247 12.116812 0.7413151 10.346331 14.033271	N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as hexadecanoyl while the phosphatidyl acyl groups at position 1 and 2 are specified as hexadecanoyl and (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid and a linoleic acid. It is a conjugate acid of a N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).
70697894	6.427133 5.1823845 0.34551352 -3.9015565 -5.8407617 -11.058129 -8.965696 -0.5647851 7.5875764 8.318813 6.6495647 -1.2761877 -1.4098607 7.67355 3.312422 -1.754549 12.171479 -2.0220275 -15.571878 4.673272 -1.04963 -14.796441 -11.767906 -0.7209472 -9.84826 -2.4971483 0.01320827 15.756741 0.9242116 -8.421178 3.6970232 -1.4117258 -2.0622382 6.5014358 13.964114 -3.55215 -0.96031564 9.742882 0.959857 -4.4759984 -6.133371 9.511461 11.314018 -5.8239737 -1.3882476 -7.4285264 -0.5972071 0.75748926 -0.5783879 9.005755 11.003701 -8.33975 8.180158 0.35446513 8.039652 5.502716 -5.734336 4.7185526 -4.288901 -0.19549681 7.8600197 -7.267761 -3.2131476 17.156826 -6.449797 0.6000631 5.9298463 2.3865979 6.911826 -3.1295938 -5.734907 4.0894804 -11.4190645 2.751239 2.0184226 -2.180959 -11.594119 13.271999 2.4432995 8.018059 -9.45261 -0.9389405 0.4541503 10.259682 1.4114463 -9.40281 6.538844 -4.1569805 15.243893 -5.6514006 2.4970176 0.7748035 -3.0654588 3.3406658 -6.5079985 0.83035576 4.793853 2.015229 -1.1083124 -6.7330737 3.9990747 -8.843558 -10.441125 -0.8647999 7.474693 6.3449955 -3.2616367 -14.632738 -5.1400833 11.00686 -5.598741 2.5324416 2.05981 -1.1809666 13.23535 -7.0645685 -1.0286452 3.2950115 10.249717 8.118386 2.1209555 2.292847 -2.838236 -2.4624684 9.037442 -20.42111 17.198484 7.00653 -3.309456 11.79062 3.6575491 5.1827497 -13.4440565 12.638344 16.952963 5.041421 3.7874155 4.5068326 12.611196 12.838435 -2.3754709 -1.3540212 -2.1672835 3.0000257 7.0239525 -11.114002 -6.1965375 8.946098 -9.055578 -2.357881 -1.9636691 2.3060763 -9.438714 2.9677215 4.9154005 0.25392956 8.961265 8.08753 13.409115 -6.548967 -15.698404 1.4244574 -4.82099 -7.2907357 -7.4472938 -2.4501617 19.603424 10.33738 -16.940897 -0.59363866 6.1825094 11.445386 1.6086562 6.1274233 -6.3062315 -3.7466283 3.5676718 11.222894 -3.2938313 0.013576075 -4.0109515 4.795474 -12.148556 0.057191 1.4852859 -0.2868591 -7.5202055 1.306864 2.3458893 1.9580003 8.280054 6.078933 1.4976345 -1.089695 7.092248 -1.5831556 9.58168 0.73572904 2.789454 7.719566 -0.5135257 0.20847625 1.8841598 12.858838 4.1576743 2.489527 8.195926 1.8541182 4.028157 8.214316 -0.10507583 -4.833357 -5.005556 -10.599218 -0.7266667 7.0446167 -0.05291918 -3.5518534 2.6478233 2.880107 2.8523479 -4.3987823 -5.542593 3.8325553 -2.6997654 -6.8553796 -6.8883705 3.6695445 3.571262 7.501402 4.224377 2.8860579 3.393284 -1.377438 0.7590815 5.939936 6.324804 0.56665874 -9.432568 -8.949574 -3.8439841 1.7779231 -7.400157 2.4223006 -3.0428903 -4.9269805 0.17377712 1.5294573 -7.6839504 -9.727987 3.272393 1.1138113 -3.6622546 0.99117464 2.357518 8.269267 1.6891524 -7.781289 0.47238848 2.748838 -7.174789 -0.29051396 -2.1256475 -2.0931926 -4.604967 -4.2829137 -3.0461667 -0.28593644 6.36074 -1.3366355 -0.77365863 -5.318139 0.4622287 7.9510527 11.18966 0.01022169 -2.1885138 -2.3688943 -2.9326305 -0.3959199 -10.013308 -4.348235 -0.50786054 4.5210147 0.6303474 -7.7435355 -7.843637 -5.59886 8.811678 4.665327 7.152584 -1.7754656 18.49156 1.191499 -2.2081032 -18.679123 2.395997 -4.370316 2.0740223 8.6662245	3-epi-caryoptin is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
9651	2.1030428 4.7989817 -1.7370961 -0.8605109 -2.5437295 -6.8737426 -8.619742 -0.107473075 0.12369384 4.826871 5.1252713 -5.9459934 -0.9218757 11.757593 4.627446 0.19695522 7.4164853 0.4196215 -7.203545 5.9427433 -3.7071497 -2.859444 -4.5870185 -2.4993954 -3.3991 0.2116943 -0.85627174 10.433792 -1.3488445 -2.4722815 2.427642 -1.8431941 2.3486123 4.8939705 4.7175694 -0.05248919 1.9049587 3.0670369 -1.371917 -2.6773233 -2.5494974 2.5167384 4.932634 -3.7456598 1.9689422 -5.1305313 4.457212 -5.5571647 0.71307397 2.651158 5.4015946 -4.5373483 4.3428245 0.18301234 -0.73408926 3.2414382 -3.327697 0.12051429 -4.1011014 -2.0636396 3.3991017 -3.5251613 -4.739551 7.077846 -0.4241956 -3.338311 -0.1469768 3.2605605 0.18435371 0.8263828 -1.5050573 0.5250706 -1.8476723 0.3591243 2.3093455 -2.9074368 -2.9412575 9.517644 5.994637 5.8309216 -0.8525387 -2.5934734 -0.16110581 3.8230896 1.8776962 -5.56179 1.2557478 -5.1065917 10.262363 -4.2413282 1.0206417 -2.8053014 -0.67855054 -0.36895078 -0.843262 4.2986717 -1.6065162 0.9193015 -3.4808402 -1.7429609 -0.70432943 -7.3788743 -6.9518876 -0.62007153 5.0398645 4.0124483 0.07463715 -6.408449 -1.4941673 3.301048 -2.9662483 -0.49897712 -0.0713681 -1.3715223 9.797833 -4.14825 0.08954734 0.3267244 4.8222356 4.117128 2.0437524 0.41234562 -3.3911178 0.8563108 7.439844 -8.842421 7.7952585 3.7784839 -3.893909 5.4794664 2.3182154 2.5289183 -8.678889 3.4919038 9.1182785 3.3272157 1.9706962 1.0919274 1.7274946 6.4610815 -2.8009279 -0.6194768 0.6562878 2.6211436 5.1940007 -3.0774002 -3.8764887 3.0318818 -4.4650073 1.7908621 2.9818983 -3.117622 -8.801286 1.6012249 -1.389784 0.19923034 4.332221 2.216232 3.0681086 -4.0700703 -4.9205027 -0.28330752 -4.9220786 -2.8597307 0.5059592 -2.9613795 9.193421 5.232447 -5.7524652 -4.2921777 -0.26249433 2.5935009 4.149457 -0.69881976 1.1563807 -1.1440367 -0.018625677 4.492804 -3.4807231 3.2392693 2.3187265 1.7305943 -5.411521 -2.5241334 4.8015304 -2.7273066 -4.7478957 2.0750842 -0.016303461 2.825379 4.298597 -0.9712031 1.0355496 -1.2279732 -1.8612828 0.84863937 4.07347 -2.509359 1.2927383 3.2597332 5.4843135 -3.8497105 2.328687 3.3935263 3.4214098 2.9530847 2.4107795 -2.9863818 2.932861 4.670752 -0.6583595 2.5800307 -1.390402 -1.8266811 2.3165634 1.763544 0.69256556 -0.1716204 -2.4859552 -1.9376369 5.4946404 -9.435953 -3.0495908 -2.1073372 -3.2112756 -4.9380584 1.3263316 -2.2509437 1.767191 -0.25678593 3.5499566 4.056954 3.66499 -1.6026381 1.1801547 2.1583579 -0.048419766 1.280915 -1.9949942 -4.010641 -2.5584183 -5.7165184 -5.7819686 1.20487 -2.4929886 -2.5510144 0.9989243 0.97852886 -5.0241194 -3.1368227 2.2752001 4.935316 3.7040658 0.40890166 -0.5735849 2.057916 3.0388951 -4.8556767 0.6085361 -3.250805 -4.193948 -1.3610251 -4.4548664 1.7357824 -6.4366975 -2.4769511 -1.3382885 -0.7456851 1.8563819 3.9284616 1.8048387 -2.9176126 -1.9441406 5.9118557 8.3816185 -3.5770955 1.7296786 2.691346 -2.448895 -2.6101565 -9.345641 -2.9995518 -5.3834186 5.2621894 3.0063233 -5.349367 -2.3142204 0.1322545 4.3111463 0.6595581 0.014394276 -0.91091967 10.498301 -1.6908344 -0.45499054 -7.2129464 1.6603162 -2.6190488 0.8675434 5.0378985	Galanthamine is a benzazepine alkaloid isolated from certain species of daffodils. It has a role as an antidote to curare poisoning, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a cholinergic drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is an organic heterotetracyclic compound, a tertiary amino compound, a benzazepine alkaloid and a benzazepine alkaloid fundamental parent.
5231988	0.3920179 1.4894445 0.030904658 -2.2762542 -1.4692373 -2.9441526 -0.23960431 2.064863 -0.9290366 1.1490009 0.7270672 -2.0680242 -0.012343898 -1.192687 -1.1769437 -2.712749 0.8295048 0.041406512 -2.5526297 1.0983417 -2.2363105 -2.517359 -1.3855761 -3.4561527 -0.5240417 1.687927 1.3665098 2.1206186 -1.4387867 -3.3049948 -1.9677792 -2.6268914 1.0658394 3.2183104 1.1631441 1.7790608 -0.27983594 3.757395 0.3045312 4.262237 -1.9763473 -0.48307657 0.71930695 -0.52005935 -3.6575792 0.9947901 -0.31035045 0.6436231 -1.3000259 1.3656772 2.4166675 0.6913055 1.9419947 3.3341014 1.5992442 -0.032744795 0.92447454 -1.0676224 -0.21578695 -0.6870397 0.70343333 -2.3740819 0.6191798 2.1975791 -0.86571157 0.3211557 1.3283653 -0.10808107 1.9060609 -0.6164482 1.7060217 2.0408387 -2.322949 -0.310484 -1.8389122 -1.5379151 -1.5280759 0.15504104 0.14233017 0.9841305 -1.2849836 -3.2398534 -0.9148898 1.241415 1.0160837 -0.68389535 -1.0452565 2.7138855 0.8440542 -0.5421026 -0.66593736 2.121338 0.4835667 1.4417936 -0.60503507 0.40605205 0.90414953 -0.7370893 -0.35119465 -0.12895843 1.1253264 -0.44809926 -2.1227891 -1.8752782 -2.6711457 0.64420307 -0.9077923 -1.0242847 0.64845294 1.7681805 -1.0902615 0.41271552 -2.6127653 -0.3107875 -0.00036022067 -0.20110506 1.4230227 0.6592456 0.54181236 2.2168212 2.4562423 -0.24109021 -1.7684748 -1.1036938 0.047656298 -2.3256233 2.1571386 2.6941674 -0.12542057 0.8449383 2.58312 -1.0697638 -1.8677568 0.6648475 2.0708241 0.33847806 0.7177275 0.123572335 6.1306143 0.44961417 -0.98952377 0.13914381 -0.002285488 3.017031 3.5009809 -4.6353474 -1.3410811 2.3858578 -1.3669305 1.1543399 0.6124555 -0.20910022 -3.6754477 -0.16199659 -0.22917125 0.54910034 3.4073799 2.4858384 3.9073055 -0.5337241 -5.3351464 1.1147968 -0.9250393 -2.2701204 1.0150669 -2.7748046 3.0216684 2.168133 -2.4758637 1.7884172 0.7933722 1.3750054 1.0329418 0.79491735 -0.13971663 -0.4220283 3.901522 2.3789873 -1.433846 -2.9868128 2.381534 -0.84913826 -2.497644 1.5133848 2.2399216 0.8255746 -2.242861 0.98029494 0.5625264 2.6133342 3.2458038 3.6717248 0.20166104 -0.45892534 -2.2397242 0.607121 2.0410893 2.2365735 0.9129297 -1.1208949 -3.6088095 -0.14202699 1.2291754 3.1944668 -0.95316494 -1.5950426 1.2683771 1.018702 1.2825491 1.627592 -0.42839992 0.5563433 0.3750465 -2.2162948 2.8737888 -1.3988739 -3.4160213 -2.2084854 2.6356714 0.29157436 -0.4303782 1.9550751 -2.7540042 2.788639 -4.468812 0.039009333 -0.015526444 2.0691667 -2.5446436 0.6640948 0.09946654 0.5198302 -2.5620193 -1.6633344 0.7628701 0.7310106 3.398077 -0.5030688 -1.1603484 0.047499493 0.9538907 0.017151803 -0.9232243 -0.322566 1.3456936 -2.0351162 0.59896934 0.7221052 -1.6869617 0.3045048 3.5623214 0.2782605 -1.6816977 0.68184334 -0.14785735 -0.30489987 3.2713945 -1.5588613 -1.0101911 -2.223162 1.3665228 -3.0635126 0.32104695 -0.5650924 -0.09602944 0.9869732 0.48095262 -1.4935614 1.9884918 -2.0144567 -1.8757133 0.94464463 3.823387 2.9533775 1.0784786 1.8648857 -0.3055337 -0.97814643 -1.5080514 -1.1065209 -2.521013 0.6441873 0.46387905 -1.8210843 2.212372 -0.36253223 0.49883047 -0.5293951 2.2502093 0.15758443 5.076263 0.0027583987 2.292899 -0.8603763 -0.22552377 -2.7901835 0.62647545 -0.10766512 3.5559552 2.0332122	Glutarate(1-) is a dicarboxylic acid monoanion that is the conjugate base of glutaric acid. It has a role as a human metabolite. It is a dicarboxylic acid monoanion and a glutarate. It is a conjugate base of a glutaric acid. It is a conjugate acid of a glutarate(2-).
24875259	-3.2641797 3.08446 -3.641358 -5.0625615 -5.829937 -4.5412083 -4.402782 0.018829405 -0.65750104 6.8252864 7.063634 -6.2100306 2.5459893 10.166928 5.136328 -3.2264721 5.8034163 -0.59602505 -15.340992 -0.62955874 0.6524496 -7.2379456 -3.1070685 -6.9764585 -4.851228 -0.5124183 1.295687 15.737973 -1.6721754 -5.619829 0.9225194 -1.9291822 2.2898054 4.8201804 10.257236 4.459533 -1.650059 4.4718633 -0.1218711 -2.219847 3.4563837 0.5183811 -0.51606894 -8.221259 -4.276322 -3.11157 1.4405917 -0.5815604 0.879922 7.9892344 7.392818 -5.398872 8.0225 6.447935 5.767705 -0.3713708 -3.8802283 -2.180199 -2.6822987 -5.399775 2.5772412 -4.9286914 -1.8858746 10.811888 -4.0687613 0.24714036 4.1696377 0.86737084 5.3817143 -0.88933146 2.272001 3.6199825 -9.995263 1.669636 -1.0994325 -0.6471429 -9.486929 7.727989 4.785244 0.46842825 -6.2359734 -1.6804723 -1.5544431 4.4193335 3.1598406 -1.0432334 0.9086739 -5.150068 8.956666 -4.4745693 -2.895524 2.4094317 7.7660937 0.5179006 -0.7247324 1.3639311 5.194799 2.2102396 3.7636008 -3.905717 3.592018 -5.1028233 -8.385841 -3.487121 0.4274748 5.033389 -0.08578144 -4.800735 2.9387803 5.1091094 -4.743683 0.53264064 -9.715098 -3.5574272 1.8326014 -4.621299 -1.7947195 3.9133778 5.6646304 8.740389 7.3433537 1.606704 5.3278522 2.4278672 4.065664 -15.613366 10.9267645 6.8902717 -5.628352 8.885126 6.2298536 -0.84029824 -11.015621 6.7434587 12.314457 1.0503523 1.4811592 4.0268807 15.663399 11.842793 -6.8994727 -0.8895187 -4.2923336 5.1278777 7.8794565 -17.088211 -4.066008 4.0678244 -12.406916 1.8640817 -1.4615457 -0.5293096 -17.088793 6.4833136 1.4736221 -0.6936962 8.549878 7.973071 13.218334 -9.042463 -14.646417 3.9775841 -2.6228805 -6.5449476 4.4473 -2.501851 7.490316 11.385642 -9.231391 0.95393836 4.725809 10.219923 0.80757713 3.1954014 -4.356704 -4.2613826 9.498221 10.081728 -4.7267876 -2.5003855 -0.2795624 0.5466327 -8.768981 -2.2974727 6.183126 -1.5211161 -5.9475474 2.3831017 1.2369398 1.6624432 0.60704714 8.971018 4.864279 -2.104349 1.7777058 1.8798738 6.978138 -1.2763404 3.0739913 4.744808 1.361141 -1.384927 4.445147 6.9895167 0.5411764 -0.6842045 1.4477398 -4.0129447 2.370783 1.4825284 -3.5856159 3.6969135 1.2628316 -8.58571 3.7468162 0.3345604 2.3341703 1.6488752 4.6708 -1.6657406 1.8259853 2.391791 -5.091296 4.8192587 -10.631044 1.9732994 -1.9999409 1.1785235 -0.33102664 0.05459094 3.9041882 4.5447626 -2.3405986 -5.74127 1.733721 1.3119016 2.667222 -4.055836 -5.2827177 -7.4700994 -2.431152 1.1408246 -2.0695436 -2.8112183 -0.9904663 1.9932662 1.4089752 -0.52939934 -2.8291218 2.7098262 3.594549 0.7784533 0.41161957 3.264055 2.105688 -1.2185277 4.9103107 -6.4313917 -2.9558158 -1.2318506 -4.2063 -9.24459 -5.9552603 1.0692822 -1.9383953 5.3732924 3.2547996 2.6896868 3.7352357 -0.7237298 -3.259282 -4.692077 3.0826862 5.4544735 3.1786222 4.0220957 0.7143134 2.3304687 5.1235085 -1.3721269 -13.026007 5.14896 -7.2409797 2.3017142 7.448416 -4.0045485 -1.1916776 -0.9290049 10.849459 5.7712297 4.480641 0.5716155 9.543954 -0.07619014 -0.19007108 -8.689054 2.2500653 1.2448236 2.5118303 5.6451826	Antroquinonol is an enone that is cyclohex-2-en-1-one substituted by a hydroxy group at position 4, methoxy groups at positions 2 and 3, a methyl group at position 6 and a (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group at position 5 (the 4R,5R,6R stereoisomer). It is isolated from the solid-state fermented mycelium of the fungus Antrodia camphorata and has been found to exhibit potent cytotoxicity against a number of human cancer cell lines. However, a synthesis-enabled biological re-examination published in 2016, revealed minimal in vitro and in vivo antitumour activity in preclinical models. It has a role as an antineoplastic agent and a fungal metabolite. It is an enone, a secondary alcohol and an enol ether.
132282118	8.171608 20.709139 7.4173894 -7.952831 6.042354 -28.844532 -3.9913805 16.042156 9.699453 14.756861 16.02021 -13.338857 -5.212253 9.840711 6.8242683 -9.6706505 8.270201 -3.015627 -38.344 15.537151 -23.451767 -25.498487 -22.105278 -17.700083 -19.903944 8.486355 4.9601054 20.37488 -7.586181 -17.288568 -1.2630982 -3.7581518 3.0519593 17.797508 24.178242 8.616 2.7499921 22.929415 -1.2979432 5.399335 -18.44227 1.1855297 -2.4349325 -7.517149 -17.613592 0.9874826 8.799538 0.09757787 -4.1858444 13.349243 24.50822 -3.6035945 16.677685 9.288658 22.870855 -4.115996 1.9710693 0.82590675 -10.026497 -11.1565275 6.5859017 -13.021944 8.839254 15.140969 -5.178555 -1.9763443 9.320287 3.3632436 6.1925793 -1.0241679 1.1764286 10.333785 -23.458635 9.047307 -1.672959 -0.25953472 -25.134491 10.920226 6.3515368 8.107145 -12.967736 -14.570058 -2.4108224 7.915712 5.123827 -4.597871 14.150017 9.144885 18.361385 -9.811849 -5.151019 -0.20470066 6.6233 4.35113 -9.634824 -0.2749888 17.665125 -2.9174573 5.65666 0.91146964 12.610695 7.2603703 -14.01772 -3.2707047 0.35496742 -1.7813228 -1.2338516 -4.8655987 7.512572 24.632391 -21.421917 -4.5917053 -10.864792 -1.7398185 20.74536 -2.5364103 -3.2609425 1.5667111 16.476988 14.3341465 21.859516 -2.7937112 -28.277637 -3.0662923 13.503523 -30.745583 34.07952 17.800344 -6.762468 23.140966 12.888332 0.326668 -22.99195 24.08947 31.095932 4.2760296 9.770914 -0.57216954 31.054888 20.770329 -2.707263 -6.2558937 3.2118616 18.337303 32.245644 -24.254616 -7.122259 31.958204 -25.664358 3.9913602 17.666063 4.1594367 -24.72823 1.001138 -6.29428 6.972027 24.232609 23.131409 28.306545 -13.395592 -21.080328 2.9674985 -22.87439 -11.280786 9.687001 -13.560506 34.6292 15.235113 -23.111202 -0.7991107 10.095027 16.106064 13.218754 -7.6908436 0.6306625 -7.260056 28.37135 14.613079 -0.0181427 -6.753097 0.28398073 -0.3239833 -11.938264 -2.6664712 12.38731 -0.3565464 -3.8020582 -5.112471 3.5465236 -0.22635493 17.765522 15.940271 3.832641 -2.3209221 -7.818966 6.3009505 3.9030619 -2.2389908 -2.1609635 -0.84678036 -10.765162 -11.003372 13.840061 22.334335 4.6912475 3.454972 1.7837409 -2.502307 12.242704 16.301397 3.540555 1.0997244 -3.2567973 1.0438383 -1.8303422 14.216101 -4.567282 5.7033706 13.283106 -1.4472578 -2.5642917 -6.951266 -10.046425 10.056724 -18.41952 -13.023213 -7.1054287 1.5144866 1.9781498 -2.2644618 -0.1824415 13.570228 -5.2130857 -7.0734468 0.7369321 2.39149 22.95215 -5.054719 -6.4959564 -7.507639 7.351095 -0.11504817 -2.7633111 -6.904345 15.862633 -1.5446742 3.7563357 -6.867327 -3.7557342 -3.0314438 16.484596 9.226758 4.090129 1.1371306 -1.095148 10.572432 6.7832937 -23.549631 -6.1867113 -3.8186076 -3.707567 -10.75543 -2.369247 -4.0226927 8.065917 -5.37281 7.251612 4.3573813 12.555908 -7.4439616 -0.7423156 7.2863975 16.41708 -0.49706647 27.399546 8.461552 -1.3170938 -16.592129 0.5005886 5.3482213 2.1966083 -8.343072 -7.5150003 0.13617902 15.121966 -12.635605 -2.301034 -10.071285 12.230197 -4.884459 17.91491 -2.078512 20.791609 -7.3314204 5.310747 -22.351913 -3.0599627 7.872852 8.140972 10.352941	Bkos#9-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of bkos#9-CoA; major species at pH 7.3. It is a conjugate base of a bkos#9-CoA.
124202359	7.914983 10.796601 5.2071366 -27.088219 7.077845 -16.559649 -7.8978925 22.490276 -20.567272 11.288547 17.964737 -33.585663 4.486165 -12.648518 -7.636098 -14.040897 -8.944802 21.612507 -31.097366 -4.266469 -19.981016 -11.709788 1.5015194 -50.13054 -8.302167 31.480993 1.5791928 31.075499 -21.827944 -17.618229 4.9223237 -17.60741 -2.9316237 20.831146 24.902813 21.945274 -21.77603 52.192936 -10.666987 28.059792 -8.684805 -36.507915 -2.9252477 -7.4111013 -37.128357 -1.4570256 -11.258446 12.533084 -3.1153007 24.614803 25.398878 14.318319 20.391338 20.27904 17.518091 -28.814331 6.366042 -4.5196395 4.6647778 -11.01616 -8.941669 -41.15858 2.7629924 47.031933 24.089796 2.5041935 -3.8731854 -3.7768521 10.908361 -9.391768 -1.2556189 -8.046953 -15.262902 23.822798 -8.034843 1.9175737 -1.5085835 21.284134 4.8374414 5.222512 -27.227163 -5.635932 2.561878 26.251654 8.534801 -3.035951 12.865805 11.12075 44.787167 -21.800552 10.185977 23.930328 22.51118 -5.5403676 3.306563 -4.4067774 3.1197743 -1.249445 18.458876 30.619846 20.235699 19.017218 -18.499493 -2.5908194 -32.990803 20.378468 5.3516216 8.326586 14.217648 33.685062 -16.523497 22.874023 -29.660555 -5.336302 4.673963 -4.40996 -5.358547 14.852473 23.098976 36.92011 42.576675 16.531015 -25.805704 -1.2474291 12.697117 -53.082134 24.808891 40.073463 3.3606374 19.915714 43.55201 -28.094412 -13.18343 13.67246 23.816961 -11.677563 17.86122 12.311532 48.144302 -6.352217 -26.987728 5.5624514 2.4532647 17.632301 39.197895 -55.307167 -19.774092 38.79964 -28.924614 4.321966 11.107672 -2.5879207 -23.828953 11.945146 -20.01264 14.459972 21.021229 37.675278 52.059917 -0.06638691 -33.79793 8.758593 -20.512514 -28.240713 26.84709 6.473179 19.447687 35.88221 -14.355233 27.360126 12.9311075 31.60792 -7.0746994 3.474527 -9.7660055 -4.165279 49.20064 17.766891 -49.42434 -50.6505 5.1554337 4.891244 -16.94205 5.178349 27.400583 18.694527 -8.058131 1.7445874 22.090988 35.89657 8.36546 47.00443 -12.723 -3.8036513 -2.521495 5.817884 1.8090739 26.494669 20.80436 6.206753 -26.514526 -1.5333773 12.792103 11.052265 7.574732 -32.58162 3.75274 0.18532895 0.82424086 0.5865591 -15.74247 -3.9607985 20.088432 -34.818295 0.8477769 -5.6136584 -27.30061 -5.8989067 32.983917 -15.190019 -13.820961 21.746193 -19.465872 16.156042 -68.32538 9.12007 -20.349764 0.50965214 -26.28112 31.582035 -0.24417187 7.780876 -22.40947 -15.794924 3.4794068 1.0816798 41.72726 1.9486235 -15.255023 5.2453985 -6.371411 -13.170841 12.742605 -9.048641 11.334973 14.97976 9.167551 -11.404541 -16.384443 28.311209 22.437464 -5.405861 -5.4228053 10.246437 4.2145367 -10.920276 21.771627 -28.504833 -26.476757 -14.36044 4.9885507 -20.628635 -1.6935396 -15.501505 20.638859 0.015202135 3.5711262 -26.879076 28.12009 -11.785323 -20.740318 -16.627665 2.7132103 9.523941 1.7635398 41.403416 -16.343607 -16.703833 27.105219 -18.858517 -21.250309 -4.76026 -11.709825 -10.052191 31.359688 16.629362 5.0299773 -2.2979822 23.333157 22.192778 29.275446 9.195678 20.156998 -1.1218665 11.679448 -27.397371 22.703602 -2.8442316 15.49946 19.306982	(21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid is a mycolic acid produced inter alia by Mycobacterium tuberculosis, the structure of which is heptacosanoic acid substituted at the alpha-carbon by a (14E)-33-hydroxy-1-[(icosan-2-yl)oxy]-1-oxotritriacont-14-en-33-yl chain.
25200472	-1.3852861 8.233341 0.88169247 -4.214708 1.7858729 -12.51509 -5.5589476 5.400186 6.1688766 6.4247565 5.132871 -9.82569 -3.9637465 10.635064 6.1227155 -3.1092966 3.4861078 -4.420134 -19.467802 4.5006146 -6.3433867 -8.095196 -12.000343 -5.9475093 -7.6072392 0.13933328 0.5404965 8.053764 1.0627147 -6.910431 3.221428 1.4265896 3.4194417 3.722777 12.231057 1.5691257 0.39235622 6.5810843 4.6909666 -3.8511677 -4.657467 0.6893318 -2.5548904 -1.8011159 -5.5428495 -0.3473903 2.2903068 2.922104 0.74607295 11.565597 7.613671 -3.2933652 7.4529243 5.22133 8.35162 -2.0015807 -1.617493 -0.07791964 -3.7223883 -5.2292776 2.2130883 -4.6039476 3.575005 3.3224058 -6.339957 0.5206052 2.236031 1.4047031 -0.0974448 -0.31825817 0.89018756 1.8009701 -8.781807 1.8992946 -2.0913458 0.82699704 -9.205501 7.6451902 2.6715345 1.0612888 -4.4247746 -4.3952484 -0.07615638 5.6715946 1.9420907 0.10102832 6.9025383 -0.591181 5.917257 -5.9822884 -2.2607546 -3.2833717 3.1721423 -0.5922184 -0.4780439 -2.183606 4.857849 1.4512364 -1.1069716 -1.9693964 2.4537272 -0.4647512 -9.388923 -0.19511998 5.4158516 0.9224145 2.073594 1.4936771 2.3197815 6.334695 -6.6654725 1.5559236 -2.6841996 -4.482811 9.117608 -6.979557 -1.1158344 5.222193 10.1120205 9.662983 9.149886 -0.6600837 -9.313316 -0.011577725 7.204242 -11.379714 15.98205 6.449546 -5.552076 8.038297 2.5956573 2.4682539 -10.896919 11.179364 16.58663 2.3691323 1.447238 -2.7629995 14.842823 12.403591 -2.7943196 -2.475552 4.0734034 8.067435 12.5265465 -9.849151 -5.946262 11.113535 -14.81345 1.4277073 7.0456696 0.056572214 -14.6465645 3.789718 -0.3981863 0.122230336 11.616358 8.505834 13.19907 -6.940507 -8.579664 -0.17296071 -9.431617 -5.564559 3.456726 -5.7971234 17.779984 6.2250834 -4.598951 -1.3139249 3.1550617 1.963603 8.593099 -4.436037 1.0223958 -1.4464105 5.9649134 3.5570827 -0.16611642 0.96276957 -2.6787431 -0.3148749 -3.0277064 -2.3747087 7.4251947 -2.489826 -1.0286442 -3.3549745 -1.159322 -3.6810002 10.1020775 1.3510334 -0.028837472 -0.5765238 -1.8228903 3.2368126 -1.5888858 -2.9533541 1.8484423 0.2663414 4.0504875 -2.8292553 4.713295 8.682432 0.78499043 1.5156391 1.0035667 -5.4871216 5.2938614 5.081692 0.67408454 4.401519 -0.573215 3.3999915 0.09918524 8.059462 2.8293445 4.084764 1.2750586 -3.71041 0.48002964 -9.132261 -5.171135 3.1747842 -5.8846207 -3.680723 -1.3099129 -2.6804018 4.251818 -2.3585916 -2.4901145 3.702576 0.084343374 -1.5103602 -0.6174617 1.9033228 6.5492516 -0.637436 -3.6143694 -4.377055 -0.39700451 -4.2913594 -3.85259 -2.0904078 4.3686476 2.5426414 1.67986 -3.8723054 -3.0845401 -1.2057137 4.8999157 4.376718 3.343757 1.1850612 1.2744237 4.3157396 0.5619346 -12.000167 -4.608833 -2.2945418 -5.9927316 -5.531843 -1.5265938 4.318733 -2.1457016 0.2862999 3.06053 4.649386 3.3477335 1.2116536 -0.049325466 1.8960987 3.8633406 2.7830334 12.741952 3.0525122 2.9162583 -1.7713743 2.580665 3.33356 -2.2072804 -1.0727608 -0.28994504 -0.46288264 5.9924483 -6.9869947 -3.0233433 -4.672372 6.6990933 -0.80892146 5.251529 0.5172335 9.891105 -2.4842064 1.3992054 -8.83119 0.098783284 1.4414921 1.1175867 2.0176048	9-(alpha-D-glucosyl)-N(6)-isopentenyladenine is a glucosyl-N(6)-isopentenyladenine in which the glucosyl moiety is in the pyranose form, has alpha-D-configuration and is located at position N-9. It is a glucosyl-N(6)-isopentenyladenine and a N-glycosyl compound.
53356702	-8.967966 22.651978 12.099954 -1.8145708 1.9682899 -62.70271 7.534236 -2.4068134 38.516014 13.394119 -2.2341943 -15.253308 -32.344555 23.780804 17.557226 -8.500909 17.970623 -27.709784 -77.00356 36.088017 -18.954124 -47.57805 -34.868504 -14.527038 -29.274437 7.5880527 6.628586 19.702354 5.7121124 -18.442068 8.044978 -5.5439863 8.760952 27.671633 55.419735 -1.4484344 -16.58312 32.543938 6.1473217 -0.3725882 -35.442184 12.415007 -7.2157 2.7596495 -8.755454 -0.8253757 -3.8141882 22.13289 -2.2794104 67.214096 22.254965 -10.391473 32.32484 3.189155 49.286785 1.5315244 -13.509829 31.356533 -12.795679 -5.8915205 13.174131 -23.056751 2.170074 17.993992 -19.199396 -0.90031767 13.640614 14.021746 -2.2932835 -24.973547 1.2846555 14.164741 -32.949993 14.881022 0.55026865 -21.807745 -54.825916 36.296627 -2.475403 8.570078 -30.608047 -21.73969 -16.594818 9.502676 17.748127 -7.1260233 28.335033 7.379209 24.562094 -11.364073 -4.5098157 -0.9534384 -2.0530841 9.731551 -6.1409736 -16.277153 26.096802 9.995633 2.2336245 -12.361246 31.162495 -4.0146866 -42.9359 -1.0307913 30.449545 14.516098 -3.625668 3.5817938 4.498949 15.2763 -23.658257 20.925665 13.400098 -6.462128 46.492542 -30.648548 -13.303023 16.469913 32.956203 24.955252 29.89325 11.560022 -35.794598 -11.609069 20.703455 -63.3391 52.058228 24.357622 -40.660538 24.90185 -0.8035336 11.9231205 -39.35924 53.071365 67.48952 15.21283 16.44953 -11.602215 47.284405 44.10962 -27.316685 -0.800569 11.49931 12.8376465 68.76191 -22.128567 -24.788645 51.068775 -40.885452 7.0280895 28.010027 13.902766 -29.665125 12.570023 -0.90697324 18.07048 58.406483 31.224949 61.839447 -14.410281 -57.776733 4.1206093 -26.89609 -0.59474105 18.453571 -7.662202 88.91744 24.583797 -34.966095 -1.2108158 25.929756 36.458946 24.734577 -6.854187 -10.6742325 1.8811241 38.712948 39.029785 -9.573392 -6.2337785 -35.34163 7.6154623 -31.107286 0.19768761 2.5806048 -13.053045 9.263191 -25.455967 11.347255 -3.2555842 19.844189 17.11595 7.9107356 22.20667 3.6774187 22.224237 5.1971035 2.380639 6.877726 7.7958164 4.154033 -4.2488985 17.776413 43.702797 17.353971 -2.606869 -8.774203 2.7571664 -1.7709982 25.73525 6.285805 -9.135107 -25.014992 -13.498993 -17.324139 26.454975 -5.3363514 1.3166394 13.956386 -19.562597 -7.8000507 -4.248963 -0.51688594 29.750696 -12.879948 -31.255144 -31.044779 9.656617 15.694647 15.183464 0.46761614 8.43976 9.7626 4.94482 -8.204452 4.230557 34.713806 -3.0473118 -44.540985 -20.007805 -10.935585 -4.2717915 -2.0549996 -7.433409 26.953014 8.593762 5.7588496 -22.881128 -7.895534 -8.375599 10.954507 10.24012 -21.25276 19.178852 21.27384 27.110659 0.04953946 -46.659565 -20.275923 13.627677 -24.30111 -19.257496 7.7694573 -4.2564774 6.585389 -12.797381 22.10601 17.460344 32.067554 -6.097999 3.744803 0.30496714 3.4676154 2.4708846 48.504185 43.53861 -5.3181944 -21.459492 22.913979 20.701633 1.2937274 -10.236672 7.182953 2.1547165 30.845003 -28.225199 -19.610836 -13.870621 39.181767 10.932196 13.954962 -18.76835 54.62014 -5.482146 13.553329 -46.63358 -8.158941 -13.021618 25.56247 11.329928	Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched amino octasaccharide made up from three galactose residues, two N-acetylglucosamine residues, one glucose residue and two fucose residues. It is a glucosamine oligosaccharide and an amino octasaccharide.
4915	-1.529108 3.1740723 -1.1853954 -4.7662053 1.3066988 -3.4317055 -2.384292 2.9322112 -4.176345 0.87973833 4.2121778 -4.1522074 1.2489637 1.1867044 1.6917994 -1.878081 0.3370672 -0.5973383 -4.983445 3.2779026 -5.1713605 -2.7185943 -1.5216877 -5.56772 -0.47097623 -0.42208582 2.1021144 4.5945063 -2.2709258 -4.2865887 1.5585032 -2.6767206 0.8253343 4.0294495 1.1537732 5.1695786 1.572174 1.872405 -0.27616933 2.1087534 -1.1237501 1.3118411 -0.8435307 -2.3108585 -2.484307 -2.7465534 4.951478 -1.3067648 -0.40686977 4.9385786 4.8512115 1.0734861 2.4420877 2.592115 1.3629304 -1.9295063 1.3987125 -1.4319503 -2.3371484 -0.84016365 0.2913911 -1.4267206 2.8951666 2.2798417 -1.9095508 2.459229 1.588217 1.1202322 -1.2384676 1.3094444 -0.9835976 2.4535477 -4.613084 0.8251108 -2.8361516 -0.17922975 -3.9609177 1.4576709 3.3222914 5.3317037 -1.5985776 -1.8909001 -0.67118174 2.1810324 0.94711745 -2.9786484 0.4710935 -0.7069431 5.4538527 -0.52007174 -2.1252031 -1.8508068 -0.7704704 2.9523091 0.8914103 1.1733068 1.1552857 0.0045427084 -3.7694194 0.80935913 0.081910975 -1.1839107 -3.2853734 -1.8333733 2.3429499 -1.0945165 -1.1131998 -2.5912468 -0.010104589 3.1459985 -3.422962 -4.522644 -5.06749 -0.57855123 2.6711242 -2.922634 3.435776 2.9591734 -0.8391412 4.291374 0.77215934 -0.9319707 -1.9103404 0.10750203 4.7136054 -4.451164 5.8337965 5.164738 -0.03660646 2.6679235 5.985937 0.91576254 -6.080125 4.5820723 1.6287695 -0.29813692 -3.3353543 -2.8878071 4.7110963 2.4943 -1.4737656 -2.0017645 -0.56707907 2.4034216 5.0542636 -7.1102877 -0.97717583 2.8303118 -6.073531 0.9981318 4.032743 -2.7946596 -6.0221753 2.985039 -0.77349615 -2.4240017 2.3717732 0.35358095 1.9646447 -5.082202 -2.9262257 -1.6601655 -3.094804 -3.4148166 3.9536765 -2.0928192 6.4229183 3.6092107 -3.369788 -2.67958 -0.97608876 0.72489357 3.6853976 0.51920885 0.5754386 -3.0742476 4.2976847 3.2964413 -6.2069845 -4.1817164 5.1638403 -0.7976624 -1.5014484 1.817901 2.8659463 1.3429314 -2.7632785 2.1241639 -0.30081663 2.3020582 4.691845 -0.16854393 -0.5783169 -2.3279488 -2.0324225 -1.930574 1.8251488 1.5005058 1.5126796 -0.48013425 -1.3487594 -5.657166 0.9703361 3.5384595 -1.6554198 0.48755154 1.9106412 0.9340274 3.661162 1.887472 -0.96857965 2.3926668 1.2843595 -0.45567584 1.7736037 3.0072255 -3.3695557 1.8621677 -0.1588315 -0.5146549 1.3752899 -3.3931468 -5.1752586 -0.7136139 -4.707746 1.7843032 3.6949716 -0.02981694 -1.660725 0.88253814 -0.42308915 4.80589 -2.5288084 -2.4106028 0.8649591 1.4477485 -0.7885519 0.14441437 1.1831175 0.7781899 1.4504141 0.2854699 0.64545053 -0.92267466 0.4736052 -1.8342196 1.559442 -0.15125644 -3.2012541 2.4824119 3.0213406 3.8857777 3.378669 0.6726325 -4.454005 -0.8977206 3.8045511 -2.006267 1.1731068 -2.652778 0.79816794 -1.76272 -3.5914466 1.0619018 -2.5070684 0.7300152 0.22152287 2.4736037 2.7696395 1.6353232 0.6208262 -1.5767667 1.0492425 3.7589738 6.503169 -4.9427238 2.1028914 3.7480438 0.542016 1.3883431 -5.6149397 -2.952132 -2.0627024 5.8877687 4.848078 -1.0794435 1.9527565 0.644003 3.2781146 -1.5843891 4.6327972 -0.19534515 4.5835347 -3.7184968 -0.45825666 -5.2605944 0.018634617 0.97842705 0.5312909 2.805078	Procarbazine is a benzamide obtained by formal condensation of the carboxy group of 4-[(2-methylhydrazino)methyl]benzoic acid with the amino group of isopropylamine. An antineoplastic chemotherapy drug used for treatment of Hodgkin's lymphoma. Metabolism yields azo-procarbazine and hydrogen peroxide, which results in the breaking of DNA strands. It has a role as an antineoplastic agent. It is a member of hydrazines and a member of benzamides. It is a conjugate base of a procarbazine(1+).
9548900	6.5900207 6.198446 -1.6647038 -3.2695665 -5.311916 -8.59432 -4.1425714 0.9916876 3.1080942 8.694914 5.1468954 -6.6838875 -2.6216607 9.3636 0.093940645 0.33193138 10.26539 -3.2384865 -11.311765 6.276792 -8.519214 -10.787215 -9.039641 -2.8438525 -9.121758 3.528495 3.36452 15.345682 -1.1979631 -7.4713182 -0.22991352 0.1439304 -1.101213 8.403247 12.273991 -0.22072247 -2.5824313 5.6886272 -7.00693 2.0686817 -6.8956985 0.62545043 10.2164 -0.74268293 -4.283923 -2.3151393 2.6898828 0.06089595 -2.1950655 6.387854 6.7235885 -4.2470922 7.3940005 -0.31088704 4.2202015 5.6083584 0.96738815 5.381773 -2.0029194 -0.9239704 6.9840937 -6.930471 -2.8933668 10.953718 -4.453377 -3.1787472 4.0387707 6.151764 2.7399583 -6.0118303 -4.140742 4.767411 -8.319124 -0.2929817 2.9992025 -6.2866545 -5.090234 8.519566 4.043634 5.0701804 -3.7003748 -3.91552 -1.8862182 8.135093 2.2816854 -7.41809 4.9875126 -2.4571784 11.499713 -5.4178953 3.7633183 -0.43746656 -3.2406754 2.1128912 -4.7183685 5.5234966 0.44953844 1.3728496 -4.285049 -3.2421079 2.1846116 -7.8841953 -10.197278 -0.44674364 6.5962143 4.909553 -8.159601 -7.0095544 -5.637757 8.985367 -10.15264 1.8316637 5.061784 -0.4746624 8.147171 -6.6615286 0.13385227 -0.163571 7.196047 8.080213 6.054795 1.7694182 -6.2800145 -3.0025315 7.0800605 -12.335434 11.270374 5.520888 -6.0349264 8.15698 5.586901 1.3366284 -10.001565 3.2490945 10.536894 1.647973 6.957626 3.696338 10.245592 8.778321 -6.4474645 0.8991227 0.9477271 5.773325 3.8478584 -4.2815523 -7.7766223 7.3002934 -5.6133175 0.61355484 -1.1560014 -1.365143 -9.28162 1.1674851 3.792725 -2.752228 9.209678 4.935716 7.9158416 -3.7487047 -10.833785 2.0531263 -7.6168704 -5.1392264 -10.651732 -4.356747 11.3014965 4.0785284 -8.347592 -3.1318731 -1.0546538 5.3994064 1.8856161 2.3044906 -2.860743 -3.7074268 2.869641 11.290385 -2.3908827 1.0326378 -1.4994564 5.7029247 -7.776066 1.0832527 4.565159 -0.10522948 -1.3162725 -0.88605905 4.2125025 4.8465853 8.359914 9.103047 4.730533 -5.752595 0.879877 4.7250676 7.3037186 2.5614033 2.6942084 3.768895 2.612871 0.57304764 7.168824 9.147731 4.9838014 4.4837475 3.687297 -0.6783032 3.0878048 6.567471 1.4089934 -1.8037921 -6.4775314 -6.1549826 1.485298 3.0578575 0.29075894 -4.630778 -0.846108 -0.66944313 3.5224147 -7.1096787 -4.259799 2.7008388 -2.5605068 -8.739531 -5.0525665 1.4990827 -1.5465994 5.1662736 1.681018 -0.5226609 2.7565322 0.4284392 1.6493795 3.154316 7.251761 0.007199645 -0.89963317 -7.943296 -5.090906 -1.6399151 -4.6864934 1.915111 -2.8252916 -0.8408218 -1.139163 4.97473 -2.3325458 -6.267083 6.024912 1.4730021 -4.564612 3.5660198 0.22848386 7.8447914 7.023879 -5.247286 -1.0373102 3.0298846 -4.7254024 -0.16095516 -3.72554 1.4019786 -4.241795 -2.7350535 2.2596993 -3.0968475 6.5979075 -1.7664045 -1.7526762 -1.8576148 -1.1641248 6.845446 9.469663 0.8908427 0.45467973 -3.0082183 -2.7121387 -6.701819 -8.725412 -4.08051 0.81228083 -0.31187865 2.9593616 -9.280332 -11.038345 -2.694739 11.084309 3.4697123 4.292726 -2.3528864 15.006868 -0.69347984 -4.6941133 -13.436544 2.143175 -2.8570304 4.103133 5.5929904	3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate is conjugate base of 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid; major species at pH 7.3. It is a conjugate base of a 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid.
7293	-0.6389122 -0.39740735 -0.46958315 -1.4758953 0.56251717 -0.4850094 0.11181499 0.7975105 -0.6932862 0.2455433 1.475554 0.03899701 1.462939 -2.5019565 0.5017712 -0.97806007 0.40137482 -1.5202436 -1.8013247 1.8259113 -1.2196587 -2.6883929 -1.7661293 -1.5968182 -0.9314605 -0.54368263 1.9265852 0.5931955 -1.0284472 -3.1150517 0.8421215 -1.2828605 0.13735108 3.4587753 0.8186784 2.7391922 0.014978342 2.1544664 1.0789244 1.165399 -0.6599895 1.3716592 -0.7584388 0.061528727 0.45115602 -0.56882745 1.3185536 -0.5420697 -0.6269337 2.5095403 2.2852335 -0.3242076 1.3797814 1.4246657 1.6723332 0.17426205 1.8662236 1.9621472 -0.77483255 -0.800938 1.5064917 0.3063872 2.314696 1.1724533 -1.4710082 1.6521187 1.0152001 0.19363315 -0.3310619 0.85366774 0.31173274 0.89143497 -3.141009 0.3837077 -1.8402008 -0.07922971 -2.028586 -1.0265775 1.256677 2.603382 -1.8506021 -0.69364965 -1.5082332 2.899773 0.8767556 -2.2650566 -0.64431393 -0.019925252 1.3592712 1.6073527 -2.039614 0.9604515 -0.7149476 3.578357 0.3625726 0.79843426 1.4239576 -0.37968856 -0.11287038 0.38259012 1.0672529 -0.60411185 -1.207833 -0.3521635 -0.42124832 -0.6429596 -1.0054846 -2.0111895 -0.22317623 1.7112484 -1.5177232 -1.1869187 -1.8747584 0.24697118 0.3604775 -1.2788242 0.84389937 1.8911554 -0.5854048 1.238109 0.5171113 -0.65761876 0.4196999 -0.8857841 1.4636041 -1.1000133 3.0820055 0.080666125 -0.12113134 2.0444314 1.1066362 -0.026386417 -2.4087856 3.5971637 -0.066988766 -0.8195626 -0.99012077 -0.9830905 3.4521558 1.3931062 -0.008383755 -1.4957813 -0.22055857 0.14410882 1.2166781 -3.0883498 -0.90842366 2.027368 -1.8378975 0.054222003 -0.56498253 0.12571678 -1.0327314 1.5118542 1.3695028 -1.7413275 1.1063751 -0.24366999 1.0692711 -0.91098195 -2.561735 -0.67853135 -2.4506214 -0.61221814 1.4964647 -0.72028965 2.0657544 3.0177236 -2.606361 -1.6687219 -0.00799343 0.6151179 1.8014375 0.4629417 0.22933139 -0.8706534 1.9069127 2.7779808 -1.9446905 -1.5743027 0.7110752 -0.17120442 0.5788002 1.6880797 0.5060899 -0.123930484 -1.328934 0.6800664 -0.53724015 0.73396474 1.9682741 -0.2019524 -0.18963909 -0.06272234 0.2843661 -0.52976525 1.049831 -0.0492907 1.1288267 -0.36446637 -0.90875715 -1.0956881 1.2621762 2.339041 -2.498488 -0.76804596 0.9820567 1.8350561 0.73927915 1.4693612 -0.50066274 0.8542473 0.26284367 0.10985729 1.2308962 1.1235433 -1.9044622 0.48924774 -0.26839978 0.6363075 0.633826 -0.041347533 -1.873529 -0.10459988 -0.8673537 0.10354537 1.8881689 0.6140939 -0.38776302 1.2870865 -1.6960216 1.4501977 -2.0962214 -0.61555856 0.9060693 1.2422814 -0.96556854 -0.5190836 0.20611113 0.14218287 1.3040122 1.8529174 1.3950138 -1.1258745 -0.19288428 -0.69698095 0.7019818 -0.23750728 -1.0968951 0.8569319 0.61751294 1.1822176 1.7483314 0.19632654 -1.9554596 -0.12695384 0.90110517 -1.1343493 0.8060696 -0.4976566 0.7512919 -0.23932794 -1.1274135 -1.1334412 -0.6845331 0.7803839 0.72399426 1.5104885 2.0699503 0.22891322 0.73923343 -0.75288385 1.688743 1.1142782 1.1980963 -2.982606 0.4414638 1.3550042 0.6450393 1.0791218 -2.4515655 -0.5685066 -0.35454455 1.4330139 2.2868109 -0.4893191 0.6631148 0.9291557 0.70429045 -1.0795655 3.7078962 -0.7405335 1.5776937 -1.1957438 -0.9225357 -2.6783667 -0.9836223 1.0309153 0.72039104 1.0960993	N,N'-dimethylurea is a member of the class of ureas that is urea substituted by methyl groups at positions 1 and 3.
70679035	-0.033679962 5.0205274 -1.852713 -1.0784256 1.4352235 -5.1200075 -8.279201 0.13319746 -3.040943 0.66679364 5.311218 -4.092461 -0.016648225 8.4250965 4.5555415 1.382519 3.2153802 1.8874531 -6.052088 4.5996375 -3.135936 -1.3931816 -2.537366 -5.527569 0.5881188 1.1645988 -2.4087367 8.281562 0.02206169 -2.6696134 0.5569418 -2.64313 4.5899754 3.9875603 1.4098918 0.9697348 2.2368786 2.8741274 -1.2929356 -3.545887 -4.754959 0.66198736 5.1196938 -3.0979059 1.8964487 -5.620443 6.3381457 -5.379579 0.038686715 2.821953 5.061547 -2.7632887 5.2789216 1.3279767 0.042767078 2.1511126 -5.9497743 -1.1414982 -4.2360253 1.5189409 -1.2698636 0.696357 -4.259995 5.043023 0.22490883 -0.49194223 -1.2950877 0.7380359 -1.941144 1.7842965 0.009429872 2.4315135 0.7606266 -0.24236475 0.42724192 -2.9951117 -5.4595327 7.83087 7.6401987 5.5040836 2.9451861 -1.6950111 1.3366703 1.6555514 -2.2637076 -4.3038454 1.3254889 -4.9834795 9.991335 -1.7755091 0.13637672 -5.627955 -0.9749974 1.3339193 -0.95170605 2.0168025 -1.9538447 1.8739595 -5.865185 -0.99726367 0.45637202 -6.445766 -7.3613396 -1.2568079 4.7768316 3.313803 -1.511806 -5.103206 1.041177 2.859608 -2.03851 -3.6881516 -1.1361716 -2.9085143 7.23559 -6.195222 2.28363 1.8489178 2.3220356 5.8802414 1.2884979 -0.31367674 -3.4572287 -0.14595877 9.28925 -8.298822 6.1643696 3.3784237 -0.99369323 1.4019557 2.3568227 -0.37896731 -8.824501 2.7198236 7.2669725 6.42837 -0.0154646635 -3.4003878 0.4882956 4.857245 -2.1719952 0.69399667 1.6441518 1.9413818 6.431705 -4.8814273 -2.1054769 1.3855292 -6.652055 1.941375 4.8157334 -3.756625 -9.551149 0.9525917 0.41148126 -0.53084195 3.8399591 -1.8706322 -0.29983643 -5.886588 -2.0637972 0.5182912 -4.4720683 -2.504533 1.7350609 -1.2460529 9.733118 4.4314985 -3.3960629 -3.6157677 -2.3716514 0.33992302 5.647503 -1.8704777 1.3925376 -3.7903728 1.7744718 1.5806887 -5.2339926 2.3533792 3.3756278 2.2768505 -7.0207253 -3.9947252 3.9221814 -1.048604 -7.0303717 1.8056011 -1.4207041 1.0907681 6.8671274 -1.7372848 -0.91872126 -0.55514526 -4.444207 -2.0501173 3.9311543 -2.8561525 0.6155521 1.9148289 5.110355 -8.653241 2.6663556 2.065947 2.9043393 0.32193494 -1.4712906 -1.486251 2.8264375 2.6005788 -2.3167458 5.2586627 2.2876227 -2.3618162 4.6838145 2.5006561 -1.0895474 -0.1501976 -2.9201105 -2.464082 6.1909966 -9.840777 -4.9787683 -3.6035542 -4.4258304 -2.681525 3.8062115 -6.2612724 3.2776432 -0.8911379 4.2550344 6.26657 6.6951275 -0.37815112 -1.0617741 0.95326746 -2.37436 2.3578172 -2.5444334 -0.8881285 -0.7886287 -7.5790243 -4.762149 2.4483478 -3.9488513 -2.7618957 4.7994223 1.4451753 -5.2984667 -0.8055334 1.3858032 8.027707 3.9242911 0.07152264 -2.8111284 -0.15390572 4.617053 -4.490365 -0.14104313 -5.873066 -2.2185986 -0.59629494 -5.3835173 0.26766497 -9.307234 -2.8063226 -2.4790592 0.022099748 2.0283625 5.172617 2.3107111 -6.2365103 0.0070943832 10.289911 9.922997 -7.148336 2.6748507 6.51913 -2.4047196 -2.315683 -11.052954 -7.724755 -5.0463424 7.129412 2.5936034 -3.862727 1.6127367 -1.9639663 6.256196 1.1233968 -0.3788666 2.7909524 7.0264153 -2.0191193 3.924805 -2.4271457 2.9149718 -1.3904893 0.64827764 3.937943	(S,S)-asenapine(1+) is an organic cation that is the conjugate acid of (S,S)-asenapine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,S)-asenapine. It is an enantiomer of a (R,R)-asenapine(1+).
62652	-0.058417477 0.29298332 -0.59160197 0.28399926 -0.90061665 0.7239408 0.2908891 -0.25115177 -0.2482048 -0.34799457 0.64496434 0.079123884 0.4016263 -0.4379206 0.36164898 -0.092841476 -0.09055494 -0.4285817 -0.8300695 0.7861626 -0.723129 -0.14496368 -0.055996515 -0.10030872 -0.7170503 0.09569935 -0.54840565 0.3176437 0.6308694 -0.8344702 -0.70584005 -0.24520016 0.72300094 0.73463595 0.41427577 0.056327045 0.4047507 -0.27024624 0.9716597 -0.21644863 -0.50154215 -0.4605919 0.46269852 -0.5153593 -0.29130518 -0.11292802 0.65183073 -0.81611824 -0.5059216 -0.20492783 0.3921549 0.046825804 0.34012946 0.20223612 0.6595055 0.93874073 -0.5618635 -0.49543834 -0.22418739 0.15951052 0.03537066 0.2824149 0.08289783 0.6360253 -0.5915626 0.6392639 0.34726065 0.11544402 -0.052872464 0.003245473 -0.10714354 1.0103915 -0.1088909 -0.40195554 -0.261136 0.35118708 0.07936308 0.49917394 0.13518955 0.45952618 -0.026000798 -0.10803207 0.33668286 0.33034092 0.07046379 -0.48185426 -0.09831008 -0.3385855 0.73518336 -0.10353936 0.1723901 -0.60841334 0.16015667 0.06800707 -0.11596587 0.49170768 0.14851862 -0.21728542 -0.5025324 -0.010823911 0.7077629 -0.11116862 -0.20836739 -0.2838307 0.2712481 -0.094355874 0.35083005 0.21794808 -0.29522592 0.47250676 0.07207277 0.002677083 -0.06858096 -0.15995435 -0.6275128 0.44708204 0.0037166253 -0.013741121 -0.044484958 -0.004454702 -0.47977895 -0.54548454 -0.22326498 0.13304912 -0.4382546 -0.14484 -0.14856252 0.21324947 0.20518282 -0.03691625 0.5154246 -0.8447653 -0.830232 0.5877032 0.3752604 0.08139278 0.40816104 -0.3267448 0.48559427 -0.2213108 0.44968513 0.7665329 0.05767963 -0.0071754456 0.50777525 -0.52923924 -0.78158975 0.6242286 0.17313018 -0.17177038 0.12592736 -0.1886583 -0.0015465096 0.07875281 -0.032731622 0.37145305 0.6035729 0.013617158 -0.8925594 -0.33189377 0.22652686 -0.18011689 -0.32549047 0.6705067 -0.18772194 -0.9742522 1.190693 0.4939294 -0.49499708 0.4144928 -0.4890049 -0.2256067 0.07614409 0.041973263 0.48676825 -0.42657313 0.07950164 -0.59853405 0.021614358 -0.12525398 0.1275121 0.21326232 -0.16403522 -0.17005366 -0.15128523 0.6398721 -0.88300204 0.6042229 -0.1389854 -0.054464042 0.57514644 0.7059752 0.19127399 -0.21128106 0.26373488 0.016594853 0.6643207 -0.3547888 0.26634276 -0.019177131 0.4321022 -0.38345948 0.81112444 0.14022136 0.1813315 -0.16375962 -0.41171843 -0.40177035 -0.37167057 0.040483296 -0.30547267 0.56497085 0.6819913 -0.0891349 1.075062 -0.035105154 -0.52410436 0.521986 0.02430199 1.1334077 1.0803844 -0.95590234 0.14628488 -0.17374766 -0.32214057 0.11775699 -0.12217632 -1.0344977 0.419949 0.12954187 0.8178749 0.6297733 0.42543757 0.33279184 0.221908 -0.070631586 -0.08736569 0.5597684 -0.032182932 0.6022947 -0.02876775 -1.1276861 -0.21019563 0.67988026 -0.9729079 -0.31353015 0.6518588 -0.1848192 -1.1382642 -0.65395623 -0.12143098 -0.06867732 1.0566994 0.18605107 0.025963321 0.16552766 0.038804576 0.20686488 -0.051909402 -0.33478513 -0.29435813 0.556003 -0.29293835 0.25754565 -0.2308155 -0.59849274 0.01978049 -0.36603674 0.55928963 0.029011711 -0.5446811 -0.1191784 0.08556792 0.40300503 0.56681967 -1.022618 0.21050943 0.52808034 -0.0940558 -0.5725444 -0.24888533 -0.40951487 -0.4192006 0.43229976 0.5064876 -0.12239051 -0.44889343 0.25288296 -0.1955402 0.049230203 0.120939694 0.050041497 -0.23464662 -0.5413385 0.90509945 0.5993541 0.2517411 0.5382627 -0.19907293 -0.2976913	Copper(I) chloride is an inorganic chloride of copper in which the metal is in the +1 oxidation state. It has a role as a molluscicide and an agrochemical. It is an inorganic chloride and a copper molecular entity. It contains a copper(1+).
449392	1.3715427 7.6405954 -1.4808494 0.80836403 0.87309444 -10.140138 -0.7787324 5.678303 5.7183857 2.162489 3.347387 -5.2844644 -1.6175432 9.748856 0.25044137 -1.2032764 3.402773 0.41877377 -13.662621 8.034496 -5.3085256 -6.045707 -7.786587 -3.1025045 -5.001643 -1.1949252 -0.96916145 5.58033 -1.3938961 -4.7230177 -0.4085204 0.24775271 2.9106781 3.8754346 7.9830794 1.8301493 1.8095069 4.1383886 -1.4019231 -2.7847989 -3.2183392 3.8673348 0.19083391 -2.1570168 -5.310353 -0.2303815 2.2750936 1.2391915 0.2666356 3.0040627 6.6530313 -2.7221105 2.9335632 3.0947824 3.9113328 -3.1289656 -2.4410174 -2.672053 -5.04414 -2.1474319 0.9721459 -1.1998961 2.6637516 6.0814524 -3.1468666 0.9239101 -0.05037124 3.255806 2.7750814 -1.4359484 0.88192713 3.2104557 -5.436761 2.9349136 -0.43323514 -1.1393714 -7.7591968 6.6390414 2.2223015 3.2280767 -1.9847096 -5.995113 1.8390731 2.0479453 -2.2680795 -1.6782463 7.0460973 1.9068372 6.180472 -5.038498 -1.1635737 -1.5845449 1.7103239 1.0907798 -2.909405 0.124300025 4.2788644 -1.7068776 0.17106709 -1.7968956 1.2055478 1.0709916 -8.511797 -2.110031 4.43174 -0.15823968 1.867073 -2.1341698 0.6705887 6.7498536 -5.217309 -2.6781788 -0.23257157 -1.0745784 7.6966 -2.992113 0.23136431 -0.76421845 5.5914106 4.4387197 5.7694645 -0.33304092 -12.235772 -1.7901492 5.520332 -7.640635 9.87698 5.202382 -0.90762436 6.5331516 3.7162147 2.2223759 -8.830039 7.999026 12.946048 1.317456 6.5489545 0.41235077 7.0755835 8.9070015 0.84678125 -0.8733742 2.1876316 4.3356676 12.360676 -2.9312308 -3.141747 10.3350525 -6.847732 1.6799747 7.52229 1.1993566 -11.999805 -1.2787184 -1.1543838 3.1888862 9.891028 6.0626307 7.26266 -4.5867453 -5.6365356 -0.6928354 -11.345872 -2.0338786 1.2888408 -5.430339 14.963134 3.2685509 -6.4067316 -2.409714 3.351339 2.2015843 6.206328 -3.509667 0.2213903 -2.0476677 8.106274 3.130126 2.706029 4.0458107 -1.362251 0.25111166 -3.5079489 -0.50892437 4.902413 -3.0596457 0.13994527 -2.894448 0.97698736 -3.2791002 6.618559 2.0525758 1.9006627 -0.90067977 -2.692402 5.419855 2.1243603 -2.206479 -3.3723292 0.42773026 -1.2812563 -4.415206 4.592547 5.278377 5.2673254 3.3604157 1.2018036 -3.4026597 3.6631546 5.165453 3.4404373 1.3836343 -2.368081 2.297879 0.058475137 3.2242785 0.066263385 2.8839545 1.538914 -3.5310464 -3.058505 -7.853363 -2.7696035 2.2677217 -4.222109 -5.888279 -3.631925 -1.3023369 0.9141827 -3.3655477 0.9932762 3.5956397 1.0464575 2.7852783 -3.938542 -1.4126658 5.552634 -0.493178 -3.0207605 -3.040179 1.0894368 -4.644513 -3.8719482 -0.5283219 3.6527133 -1.3878579 1.3312358 -2.6102076 -1.1945474 -1.3053231 5.222707 3.4488513 0.5086012 0.3364306 0.5556886 4.424993 0.1150688 -9.057953 -3.0174954 0.394109 -3.207961 -2.1483407 -2.8305564 1.3807951 -1.5933766 -3.503997 1.8597298 -0.5169099 1.1726037 -0.714162 1.794036 1.9096727 2.247251 -2.0527577 8.78938 4.2395105 1.7923346 -4.927257 -0.5906646 0.95556927 0.4894058 -5.636859 -3.3819256 1.2929935 3.087954 -7.0990114 -1.8710283 -3.4271295 4.30454 -0.030832708 -0.37307495 -3.9700718 9.679798 -2.7131927 0.4376396 -5.338743 -2.1376147 0.01919347 2.1920066 3.6730034	2'-deoxyuridine 3'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having uracil as the nucleobase. It is a deoxyuridine phosphate and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It derives from a 3'-UMP.
49859675	0.3471322 5.9869304 4.5645666 -6.2982635 -2.8634834 -9.564602 -3.572049 3.7595701 -3.4571261 3.414119 7.537383 -8.533648 -0.6591805 -1.3107666 -1.6572733 -1.7955167 -3.873681 0.5061338 -8.923127 2.9684813 -9.345912 -7.6661515 -5.7542095 -9.03701 -3.1052022 6.5539465 3.0240335 4.970209 -3.2001083 -6.5257297 0.33574492 -7.7792506 -1.3381981 4.287874 5.5524054 4.889361 -2.0950725 6.457845 -2.6268406 7.3179426 -5.308166 -6.713256 -1.4107879 -1.0361059 -4.279603 2.700877 0.6044742 2.9604948 -4.39069 6.6488247 7.897953 1.2775484 3.8454895 3.273192 5.278023 -1.3303522 3.6741529 2.384889 -2.090912 -1.0192859 -0.77295065 -5.874801 4.0062313 6.096645 -0.34627312 1.527191 3.3201718 -0.80939233 0.003455385 0.961656 1.738552 4.429957 -4.094265 0.93294007 -4.884285 -1.0144835 -3.2727404 1.0352921 0.88977087 5.0778184 -5.6627474 -4.4785886 0.08137181 3.2027285 2.8436248 -6.097943 4.0272164 5.5085487 6.6455154 2.9342036 0.43544304 -1.1786301 0.31154302 1.1228563 -0.33925396 4.7812834 0.5286426 0.38439405 -2.733694 1.4957819 5.258675 1.8640587 -5.9896173 -5.2859836 -1.7471116 -2.8881512 -3.1903362 3.6853333 0.8359451 3.0518315 -2.6117408 -4.2040944 -4.6975484 0.9957955 5.3267035 -2.0224407 -1.1842777 1.8378094 4.656797 4.8702283 6.071463 2.052126 -7.605474 -1.2038633 0.9697424 -6.386074 6.7997713 9.686975 -1.4447571 1.101411 7.0838494 0.7344488 -5.3305926 3.853552 6.0294504 -0.843911 0.3244263 -0.7389905 12.484026 -2.1339047 -4.480023 -0.5304737 2.4260337 7.0138597 8.625351 -10.293925 -0.1232246 5.1714287 -2.216017 2.0853925 1.0081688 1.7644564 -8.449173 -0.18830882 2.0304432 2.223302 7.936307 4.9923296 6.4774394 0.27859342 -6.870396 2.0575457 -1.8925619 -6.5896287 3.3625197 -2.3584726 7.497794 1.801985 -4.1469536 4.6419945 0.009283215 6.619938 1.2213154 -2.6440039 -2.0957196 -0.5509534 10.375488 7.771873 -6.7247667 -12.314546 2.0987291 -0.3664568 -6.297427 2.168697 3.315131 -0.21158494 -1.230039 0.9525337 5.3833456 5.5479813 4.0422683 10.18908 -0.62312025 -1.217954 -2.4934654 3.2180078 1.5894724 3.1079252 1.5735192 -1.1029367 -4.119141 0.8459733 4.5517836 4.015898 2.1389031 -3.352621 -0.08747034 1.9468734 2.8378253 3.007165 1.6050729 -1.2327251 0.23193535 -1.2519407 -0.1882784 1.5096337 -6.2024136 -0.5023168 5.9933577 -2.3802147 0.18788037 2.9830112 -1.8121141 4.345096 -10.554199 -0.9512985 -2.7101007 2.3505604 -5.76696 6.4738684 -0.6860335 3.8164792 -3.7859678 -0.83351046 5.515692 -4.2256517 5.0425625 -0.45350564 -2.816097 0.41346914 1.6847199 -0.4559479 0.7478162 -2.2847278 6.767044 -0.611479 -3.223903 0.51819146 -4.4889045 4.7288566 6.2931833 3.3766015 0.7464089 5.7620068 -0.8976939 -2.942379 3.9593868 -7.2302675 0.25284788 1.6431503 3.1475866 -4.409744 1.0469183 -2.771796 1.8564488 2.3597 3.5396388 -0.20325683 8.449738 -3.9271832 0.40840513 -0.90697575 -1.7499553 2.481123 8.931289 4.614785 0.007615924 -3.4802454 -0.77872825 -1.026125 -2.3144 -0.81546676 -3.3644109 -0.5207359 10.75229 -0.8902589 -2.2399814 1.97961 6.388582 2.616033 8.343484 0.6608788 6.7413535 -7.8442845 -0.90493906 -7.8825397 -1.8072402 0.12822416 6.746786 2.8854175	Fructosyllysine(1+) is an amino-acid cation comprising fructosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of a fructosyllysine.
164795	-0.68599355 1.6598 -0.84455633 -2.8433805 1.1585095 -2.4356444 -0.37353492 2.5809498 -2.1740904 0.77697444 1.8504597 -4.1366925 0.6530559 -1.5568997 -1.0114819 -1.6870294 -1.2746056 -0.23805697 -4.945116 2.0744953 -3.2512686 -3.5670245 -1.9858329 -4.7074447 -1.3631986 2.5566347 1.2127177 1.4709191 -2.3268082 -3.8413846 0.45337552 -1.4353695 0.7692425 3.7099488 2.1047919 3.4550261 -1.5039167 4.3961697 -0.09424646 3.3782413 -1.676997 -1.1916833 -0.9813589 -0.5437871 -3.9382327 0.3033526 -0.33486855 1.0576274 -1.1228062 3.4419904 2.3017907 1.1443954 0.7203267 1.7172679 2.2062118 -1.1958787 1.6817877 0.6647334 0.2061626 -1.8378544 -0.71125257 -2.6923895 3.538828 4.44605 -0.9375906 1.6802689 1.2110075 0.6926532 -0.47385865 0.7595444 0.64439595 1.6444638 -2.9091625 1.0852109 -1.6562089 -0.0027852803 -1.1396089 1.1464593 0.61099327 2.7817986 -3.7337968 -1.4388087 -0.50339776 3.1010277 1.6554343 -2.179102 0.25425214 1.3945801 3.833377 -0.26605868 -0.7247316 1.053824 0.6557133 2.1101449 0.35009682 0.8346933 0.30763918 -0.7544906 -0.3386287 2.0840473 2.0391636 1.5340643 -1.8816102 -1.2650015 -1.6993068 0.044094004 -0.56986284 0.40566525 0.14044347 2.3737218 -1.9646763 -0.9687564 -3.5496545 -0.29780537 0.8366444 -1.4500632 1.2386203 2.1393852 1.0713114 3.7755632 1.8875519 0.9550104 -3.1507158 -0.41201133 0.7907387 -3.3534453 3.7223725 3.4199014 -0.5733657 1.4144549 4.6464314 -0.72820675 -2.185994 2.6200833 2.7469726 -1.0671008 -0.8900535 0.38650742 6.5726585 -0.2734429 -1.4043559 -0.1134761 0.7644044 2.478754 4.578134 -5.8841844 -2.410161 3.8201175 -3.2759318 1.3259497 1.3510004 -0.5988717 -2.6806908 2.1559238 -0.64468485 0.89098954 3.9927883 2.7668245 3.4793415 -0.972552 -3.3758924 0.010419466 -2.1092012 -2.969817 2.2464852 -1.6945832 4.1668367 3.3326254 -1.757442 0.39997205 -0.18677689 2.304408 0.9582176 -0.118562095 -0.4624017 -0.9077773 6.2755885 3.1513176 -5.332061 -5.989598 2.1859949 -1.331234 -2.573318 0.66515607 3.6254468 2.453699 -0.978249 -0.5959585 2.2604055 2.4001648 2.661501 3.7673883 -0.18558127 -1.6519663 -0.8405003 0.837752 0.44750723 1.872289 1.6168039 -1.0490644 -2.984951 -1.168501 1.5530531 1.8092868 -0.40389553 -1.9645411 1.3671373 0.7481626 1.5401999 1.3239064 -0.12723151 0.7474732 0.6837262 -1.7631814 1.3691454 0.810674 -3.1075692 0.26127332 2.8018887 -0.5439322 -0.93673444 1.5808055 -2.4263847 1.9693642 -6.0633907 0.16653717 -2.1280568 1.148274 -2.5297475 3.0469048 -1.1004846 2.2992954 -3.290229 -2.0212176 1.0747447 0.600135 2.4170935 -0.0107357055 -0.19238591 -0.15530601 0.54830086 0.38308084 1.2429762 -0.5578674 0.93949455 -0.97456515 -0.17253123 -1.5585399 -1.9412748 1.7712862 3.094435 1.0517108 0.02017802 1.5400941 -1.7887651 -0.46393123 3.0416584 -3.7225583 -0.33717915 -0.35061154 0.38414115 -2.5654807 -0.82318956 -1.4048588 1.5720038 0.5107216 2.8815262 -0.027142674 3.4916995 -1.307029 -1.6307833 -0.6123597 1.577184 1.559897 2.6684706 0.22774874 -0.88167936 -0.79306555 0.78916097 -1.2528398 -3.3262637 -1.5277904 -0.47260466 0.53890586 4.480143 -0.6142334 0.86837876 1.0363265 2.6631982 0.06121766 5.139391 -0.8570198 2.6413937 -1.2066922 -0.62473726 -4.1771946 1.0035505 0.6831436 2.1652837 2.2569125	N(6)-methyl-L-lysine is an L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a N(6)-methyl-L-lysinium(1+).
5460582	-0.14570738 0.52035475 -0.55926645 0.18778402 -0.47215754 -0.04680285 0.12397468 0.38203806 -0.19486967 0.028812658 0.044970095 -0.39858827 0.33966762 -0.24579908 -0.2947581 -0.56761193 0.09305175 -0.46513098 -1.0854409 0.47051954 -0.3519707 -0.46491385 -0.28777295 -0.16663958 -0.4419302 0.0034370646 -0.424148 0.07706249 -0.005816154 -0.8412418 -0.4400331 -0.087847225 0.26045856 0.7788564 0.6042784 0.029616978 -0.26506275 -0.07807552 0.7172446 0.1010188 -0.30198225 0.2042194 0.12015776 -0.1998945 -0.7496353 0.18961304 0.20585732 0.11276469 -0.32651973 -0.21568036 0.18214968 0.2191998 -0.011798983 0.058329426 -0.066774264 0.24239567 -0.058041453 -0.69866455 -0.19644988 -0.363337 -0.17250027 0.19267726 0.24266092 0.06416913 -0.88611203 0.59593177 0.4117295 0.40959564 -0.24698922 0.3104987 0.09038425 0.47008204 -0.5541948 -0.20282707 -0.08887859 -0.16736269 -0.2023004 0.114926435 0.24541673 0.66573995 -0.28269327 -0.35689238 -0.12279475 0.5946326 0.1482867 -0.15518266 0.056709904 -0.058152415 0.25313535 -0.10522115 -0.42664582 -0.13372865 -0.36344928 0.20902264 -0.2974199 -0.045801822 0.48947722 -0.31063965 -0.25480974 -0.17227075 0.23185605 0.039633997 -0.07659552 0.19745943 0.122519106 -0.31364053 0.38429874 -0.03363192 -0.12933809 0.12732032 -0.27269864 -0.020973435 -0.15538754 0.36055362 0.20573881 0.20801911 0.24756059 -0.04790672 0.46872592 0.30162078 -0.301194 -0.16433606 -0.7064277 0.028791964 -0.29456288 -0.27985334 0.3707015 0.5009012 0.012429428 -0.14105424 0.77784884 -0.14592178 -0.3400099 0.2576939 0.3245207 -0.027220193 0.11388667 -0.07363361 0.41884497 0.10180007 0.5088163 -0.03567815 -0.16094297 0.2689459 0.60904646 -0.01290825 -0.7685118 0.6994804 -0.31191874 -0.2979317 0.5702176 0.025589783 -0.21766946 -0.13529138 -0.27714723 0.342503 0.42585927 -0.07725065 0.050267287 -0.3141392 -0.1014098 -0.26954588 -0.31455252 0.20927353 0.13917497 -0.9558274 0.8370509 0.4664858 -0.4152563 -0.012173086 -0.1880413 -0.040281136 0.49495387 0.07371472 0.4187196 -0.030596456 0.2891112 0.14816844 -0.014649652 -0.23823234 -0.002187606 -0.21522899 -0.39342505 -0.1238749 0.04930351 0.6308977 -0.2130191 0.0073281974 0.27830896 0.084081054 0.6919377 0.21417767 0.490706 -0.25650927 -0.029373467 0.5504739 0.3250908 0.19712669 0.2925158 -0.14278087 -0.33508185 -0.65461314 0.37959433 0.17377765 0.21213715 0.09763481 -0.077207245 -0.14336185 0.03335011 0.31318697 0.07312274 0.45368633 0.09644666 0.06800793 0.46935365 -0.08095719 -0.1525681 0.4641076 0.18319681 0.2788911 0.325288 -0.6498363 -0.1992911 0.3879829 -0.79032266 -0.08926539 -0.4200852 -0.59695446 -0.33809897 0.029699098 0.055297762 0.6709201 0.05569265 0.36127943 0.031292543 0.50959134 0.36011767 0.15921646 0.21105082 -0.08090603 -0.06395524 -0.3481366 -0.48619273 0.26646942 -0.3772151 -0.5333404 0.31588158 0.07055271 -0.35865772 -0.17410538 0.32931107 -0.27984184 0.2591193 0.41374195 0.094122484 0.5871028 -0.08272251 -0.40725258 0.07314835 -0.20365556 -0.16424361 -0.0029842928 -0.3251852 0.32618368 0.36594707 -0.46830118 0.2615259 0.43865144 0.562484 0.08801864 -0.45638263 0.42133406 0.15557155 -0.028456755 0.27228087 -0.5842651 0.26653326 -0.017461956 0.075357676 -0.29347697 -0.060514823 -0.51140136 -0.10549218 -0.038142964 0.545052 -0.67004025 -0.073225215 0.40427804 0.07001191 -0.030075818 0.4959401 -0.5475739 0.21777162 -0.1427767 0.38144037 -0.19445811 0.23381954 0.33808854 -0.48283905 -0.054752126	Aminoxyl is the parent compound of the aminoxyl group of radicals. It is an inorganic radical and a member of reactive nitrogen species.
102571761	4.1835675 8.589014 -1.1549417 -4.9408536 -0.90752244 -8.597578 -5.5792756 4.294739 -3.1078446 4.865744 3.7226992 -6.4865084 -2.3390384 3.7081323 -0.6297704 -2.3641992 2.6839747 2.1579645 -11.911606 3.5977385 -6.481701 -8.256307 -5.7595224 -8.902594 -6.6041045 8.066528 3.3355384 11.085874 -2.3104122 -6.1653295 0.32624972 -6.19429 -1.2576299 7.887889 12.315997 3.1795392 -2.5305858 9.767547 -4.4692264 2.6413655 -2.4391906 -4.61928 3.1894443 0.54330325 -9.792093 -2.1061974 -1.5165358 2.529372 -0.7102293 6.2651963 6.482535 0.48086792 8.022762 3.8722606 4.627735 -2.8790064 1.7041072 0.88054895 -0.43724412 -3.926299 2.879082 -9.740271 1.0681901 11.729444 1.6811124 -3.3976176 3.4711523 1.175045 3.238171 -6.8186083 1.2979593 3.7104347 -5.3648515 2.5713103 -0.45230317 0.73347986 -4.997648 6.643132 1.5102448 2.3933496 -7.1790285 -2.8838923 2.5015223 6.695615 2.1420727 -4.491172 2.773207 0.5510598 9.835943 -5.252482 1.0336267 3.3107631 4.377889 -2.1940918 -2.8545737 2.2701888 -1.3672954 -1.0614657 0.00030761957 0.8404468 5.0915656 -0.20703818 -6.8265452 -4.404273 -0.5313424 5.4025574 -3.1024818 1.1299037 1.4150311 7.2000184 -5.7157373 -0.16690856 -6.01993 -1.3584158 4.0700364 -2.8339071 -3.746302 3.789438 6.867763 7.93424 8.890054 2.9822671 -5.0998907 0.9942336 4.887544 -14.350178 9.500239 9.972819 -6.102313 4.88922 8.350325 -3.1664186 -5.766368 3.168578 9.123133 -3.1034455 3.4927144 3.4045928 11.326519 1.4703487 -1.4062195 -0.5217806 1.9009892 8.110639 8.143655 -9.41506 -3.1424 9.010842 -7.4280124 1.0135915 1.4631724 -1.1700386 -9.432757 2.42423 -1.6743441 0.68677986 5.659081 9.74174 11.030827 -2.8350265 -12.342345 2.9763687 -2.3949738 -7.2185473 2.82722 -1.1590627 7.976752 7.4317794 -5.2758546 4.436509 -1.2168034 7.8230934 -0.63387454 0.20985103 -2.2679636 -0.83461267 9.298852 6.9249554 -5.590367 -6.8500323 1.2725692 1.679678 -8.349911 0.7527388 6.3166003 3.0124834 -3.0806975 -2.327428 6.26919 8.395762 5.7766795 9.828264 -2.254093 -1.871763 -0.10015745 5.055432 4.0684032 4.9867797 5.099708 1.7646726 -1.5578532 0.6918851 2.6165907 4.5704823 4.2956643 -4.8316135 0.887768 -4.1640882 1.9751525 -0.66084695 1.157304 -1.0367162 1.0934242 -9.290563 0.5143237 0.25665644 -2.8291316 -4.342062 4.0213265 -4.443312 0.05179341 1.180536 -2.498226 4.9947886 -13.13612 -0.9966404 -7.645619 1.0353719 -4.7457933 6.638421 2.4323347 -0.019082204 -0.37180433 -2.1146016 3.4376082 -1.4316968 10.032289 -0.055166475 -5.622495 -4.908898 -1.1866238 -3.039691 -0.9266869 -3.016696 5.371984 1.7992737 -0.9916198 -1.6541505 -4.765868 1.2111014 9.347126 2.2236261 -1.9004337 4.8183956 3.0783556 -1.092357 9.037404 -5.7020845 -8.54762 -3.0749807 1.6075013 -4.2577305 -0.9804668 -2.4190083 1.8782626 1.3198876 4.1801386 -5.540132 7.7468195 -3.0490234 -4.6229753 -0.8395753 1.3306848 1.0396909 6.6016397 8.909818 0.4656883 -2.918062 1.3120008 -4.385993 -6.33584 0.5367094 -1.3292372 0.8733525 6.576645 -0.52183384 -5.935159 -1.924868 8.069746 3.2982755 5.8117414 1.0818219 10.033923 -3.1631668 0.7300583 -9.292858 3.1954348 -0.9455192 4.3770733 4.458268	19-hydroxyprostaglandin H1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin H1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an oxylipin anion and a prostaglandin carboxylic acid anion. It is a conjugate base of a 19-hydroxyprostaglandin H1.
638698	-4.2084775 6.8749385 -5.28917 -0.2740493 0.44228888 -5.8459663 -6.9539876 3.4319694 -0.4569996 -0.43639857 1.4045857 -5.9728928 2.229441 10.370905 3.247742 -2.3550355 3.3342693 4.613015 -8.920821 4.3600006 -3.899203 -0.41073236 -0.7807807 -3.7378085 -1.3166829 -2.581452 -2.3172076 5.5363092 -3.6327357 -5.5747995 -1.9446163 -0.7726345 4.076224 2.0305169 1.6673589 3.6983736 2.8089895 1.0814024 -1.3798909 -0.6600631 0.7584385 1.6853791 0.78832656 -4.524185 -2.6467483 -1.8609519 6.7216063 -2.1612718 1.2566352 -0.782754 6.4329443 -1.3749974 4.1394424 4.319899 -4.092675 -3.1374192 -2.685879 -7.6486053 -5.3735013 -1.2607977 -2.6191142 0.9205525 -1.0860039 0.8274384 -3.6745389 2.8929331 -1.8400353 2.4609714 -2.0906153 2.7675526 -0.26193753 3.118848 -1.7603632 -2.2908204 -1.2370172 -2.0713203 -5.2718563 5.6229286 7.999057 10.709083 3.7769694 -1.7744378 2.878801 4.222603 -3.3318107 0.40180665 5.536586 -2.478014 6.399073 -5.0539117 -3.7648375 -3.8784037 0.17463219 -0.19547164 -1.063445 3.269021 -1.1412468 0.8673456 -6.134856 -0.76274115 -4.96936 -4.2432413 -6.6456723 -2.173977 5.7987933 -0.8949648 3.741225 -5.367451 -1.8418441 3.5552144 -0.2564794 -6.765574 -4.9934773 -2.6734552 8.34677 -3.0682218 4.8870397 0.73373616 4.3149543 6.8966956 2.7258878 -3.1146777 -8.223886 0.48096094 8.479537 -7.167828 7.9583263 4.5557814 3.716599 4.0398326 6.9173856 -1.6489112 -8.4959955 0.58592665 11.516884 4.1170573 0.77480334 -5.4838333 2.0519423 10.286046 -2.5949183 -0.891257 -0.50350237 5.06521 9.752957 -4.1820583 -1.2771399 2.448378 -6.9497128 1.0264231 8.87547 -2.889295 -17.723526 0.87739784 -1.1049788 -3.1916385 5.243703 -0.12426993 0.61321497 -8.244121 1.433012 2.6524055 -8.320674 -2.7123184 4.8217945 -7.6821313 9.852456 2.790696 -1.8916534 -4.7184844 -3.756689 -1.9824877 8.573725 -3.3055878 3.83446 -5.0259957 1.6035564 1.1067436 -2.0328548 2.509043 7.265434 -1.7060809 -3.0326657 -4.6872597 6.6522775 -5.4756722 -8.590228 7.393783 -2.1963716 -1.4491477 11.575565 -0.20619681 -0.03384924 -2.1558526 -5.553295 -1.7339718 3.8930197 -3.7378109 -2.2953944 -1.2935455 3.9070451 -11.990735 2.1763902 1.0614887 -0.43249306 5.2397847 2.6349814 -4.9254317 7.63444 3.657537 1.8525513 10.04904 3.3252692 4.4003468 6.912668 1.386746 -0.97893476 3.7351873 -3.887761 -2.9397974 2.9091291 -12.063631 -4.893829 -6.005699 -8.123035 -0.46382844 5.952679 -6.263613 3.063284 -6.407574 -0.101699725 7.1388273 4.7780213 -2.6390905 -0.8785922 -0.9916536 -0.84255785 0.717121 3.1791985 -0.9293568 1.4555826 -9.614922 -6.538121 -0.0012202859 0.30213246 -4.4967275 5.1260834 1.545593 -3.8761132 2.0602887 5.7760572 6.4000263 3.6449456 -1.4261875 -5.4699855 1.6862717 4.3886604 -7.10604 1.4917678 -6.6882353 -0.48381272 -3.6116033 -9.19853 2.9961529 -8.172899 -0.39923844 -1.5622416 2.087346 0.3031583 4.0636797 3.0861452 -2.1325943 0.022357145 10.806046 9.82353 -5.2325153 5.982309 4.4269667 -2.504673 -5.048625 -7.0290575 -7.378086 -6.4221826 7.1793194 4.164461 -6.1310177 1.3668963 -0.43094975 4.7176156 -1.3547722 1.2639604 2.1580245 8.225304 -4.251295 2.6441646 -3.3385656 2.3809192 0.6898165 0.89256066 3.166152	Didemnimide C is a member of indoles, a member of pyrroles and a member of maleimides. It has a role as a metabolite.
71817230	-1.2423079 7.4918165 3.962511 -1.2576065 2.9583352 -17.565855 0.17532574 1.0890075 9.22848 3.9122694 -0.73285836 -6.3318934 -9.159219 5.9214654 3.072043 -2.5068526 3.9433994 -5.602014 -22.913822 9.305463 -5.737491 -12.684647 -9.702611 -7.3452077 -8.496673 4.0344615 0.8569365 6.3908124 0.18507919 -5.406741 2.1447663 -1.8421394 2.8188396 8.405575 16.210651 0.688181 -5.868808 11.826915 0.9195881 1.089643 -10.262431 0.0047313124 -2.1516643 1.2206556 -4.9476657 0.32538727 -1.609603 6.9358535 -0.48432654 19.303417 5.990137 -1.9791254 8.891313 0.75530314 12.339993 -1.2251732 -2.0728889 6.639827 -2.490913 -3.5131812 1.4482481 -7.8631597 1.9184849 6.8632693 -3.1608338 -0.6209997 2.5448935 3.1387825 -1.2833534 -6.378017 0.61635494 4.3619423 -7.8693814 5.313796 -0.23473984 -5.032842 -13.204246 11.781942 -1.3227935 2.7160375 -8.514947 -6.4280486 -3.9543595 3.6674314 4.5812182 -1.2864797 8.798198 3.412808 9.850678 -4.5804133 -0.5623869 0.7645372 -0.045400977 1.178023 -1.3519533 -5.5350165 6.5138483 2.3979053 1.4814787 -0.012875915 8.8929615 1.4984409 -11.569853 -0.39823055 6.2764688 4.7985344 1.236722 2.1313202 2.7683887 5.6072245 -7.219076 6.344626 2.3261437 -2.4961007 13.447435 -8.734155 -4.018295 4.1276464 9.574126 8.698101 10.774483 3.9580526 -13.262785 -2.5895948 4.365839 -19.83843 14.306568 8.363296 -10.171722 8.127582 2.7533922 0.5890069 -9.022073 14.003384 19.437933 4.0522304 5.801791 -1.6213567 15.231973 11.147864 -9.129437 1.1739602 3.9764154 4.3816814 21.023249 -8.919535 -9.07633 17.042805 -13.71679 3.2609274 10.144688 3.9367037 -7.8109417 3.343455 -2.886071 7.7808766 17.515093 10.858387 19.145344 -3.7910316 -16.476482 1.0240786 -8.485414 -2.4461658 7.157232 -1.9138341 25.585514 7.5759425 -8.161138 1.8341492 7.8126493 10.701273 6.6541443 -3.7923245 -2.6443882 0.21207047 13.50328 10.496628 -5.9794073 -4.9328885 -8.806931 2.0510263 -9.273276 -0.9708149 3.6899593 -1.6687424 3.775869 -7.483238 3.6684473 0.6642889 7.1888576 7.55481 0.616615 5.454294 -0.6596036 7.377966 0.56073105 3.0072677 3.1690822 1.8020524 -1.0253944 -1.7112226 5.9952664 11.930849 5.262303 -3.06937 -3.6505704 0.8813238 -1.2135065 7.264167 0.4067562 -2.3366432 -6.071799 -6.329877 -4.736817 7.0133643 -3.5100434 0.25610334 5.408554 -6.394855 -2.6603322 -0.9504527 -0.55409944 8.989115 -7.561274 -8.861457 -9.893639 1.4202256 3.1869888 4.5206614 0.07753588 2.705473 1.1443638 1.2069356 -2.4754467 1.6599644 13.161242 0.1755474 -11.835378 -4.436371 -3.18136 -2.7444968 0.23682979 -1.4204797 8.995109 2.7153437 1.5553678 -6.460917 -1.9778745 0.15204294 4.033587 2.3716004 -5.331218 5.2206683 6.7241445 6.449142 0.99620557 -15.99411 -7.1374493 1.9864688 -5.8519325 -6.571445 2.5470583 -1.7516611 4.52887 -4.6923738 7.1675615 2.4368606 8.693214 -1.9298712 -1.4983331 1.210563 1.2799143 0.22227679 13.9186325 15.391291 -1.6516103 -7.7584133 6.810674 4.559055 0.87612647 -4.9608397 0.2113854 -2.0203583 11.015477 -7.482612 -4.4605017 -3.4999914 11.231045 3.9300249 4.703165 -3.7524564 16.022741 -0.9021831 5.574088 -13.451843 -0.5039127 -3.0651033 7.2769165 4.8542724	Alpha-D-Glcp-(1->2)-alpha-D-GlcpO[CH2]5NH2 is a disaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a further alpha-D-glucosyl residue. It is a disaccharide derivative and a glycoside.
46878485	0.8566593 1.2955556 1.2775704 -3.454622 -3.827096 -3.9629354 -0.18516238 1.4288298 -1.4976418 1.2420416 2.8300595 -3.0426688 0.69721216 -0.55541223 -1.376636 -1.940702 -2.8986163 -0.6074667 -2.037375 0.8965976 -5.4105115 -3.3481913 -3.3972936 -3.186266 -2.4157434 1.3958828 1.0594069 2.551378 -1.1324906 -3.05687 -0.4357713 -4.5863547 -0.8644041 1.9338268 2.9738598 1.0924611 -0.013452398 1.5845201 -1.0894116 5.297304 -2.3663933 -2.0221076 -0.16761938 -0.44404855 -1.7589843 0.37082565 1.5055165 0.047868215 -1.8427675 1.7098274 5.034784 -0.11610581 1.415877 2.2759914 2.8874836 0.35856786 2.4695702 0.039869204 -1.8991836 -0.06772344 -0.07115928 -1.7010447 0.7689309 2.0723436 -1.2208985 1.9467678 2.564542 0.093260586 0.9319962 -0.4153487 1.0717367 3.2765331 -3.9911454 -2.1960912 -3.146595 -1.3095796 -2.0454187 -1.0024354 -0.19290644 3.1587913 -1.7739727 -1.6136117 -1.4538188 1.1953582 0.90682214 -3.267064 -0.9466901 2.5144749 1.1978457 2.3041255 -1.6609269 -0.34235275 -1.5549157 0.77911687 -2.1218314 3.480805 0.68548477 0.29649377 -2.4508867 -0.33744967 2.1818323 -1.534277 -2.2397368 -1.7139305 -1.8796309 -1.6849031 -1.3341002 -1.232995 -0.64037883 1.039482 -0.58217794 -3.2654755 -2.1660933 1.0129509 2.4415314 -0.20330378 2.158732 -0.23510084 1.7346499 1.3392258 2.7402298 -1.099817 -1.3191655 -0.10388856 -0.10596311 -2.681999 4.2370296 4.156008 0.45674628 -0.5604838 4.126158 -0.61131865 -3.674934 1.0954404 1.4856431 1.0585517 0.6917146 -0.32254708 5.306133 -1.2838007 -1.346955 -0.49465707 -0.47131127 2.4626765 2.6470482 -4.1808896 0.4670841 1.2182281 0.075729616 0.611449 -1.439093 -0.32039392 -4.8145456 -0.6835841 1.9676399 -1.026273 3.172154 0.60220855 0.936865 0.10816893 -2.620852 1.6927862 0.1818639 -4.2736855 -0.18954006 -3.8472078 2.38726 1.822415 -2.3687067 0.5636097 -0.9031445 2.7919085 -0.312512 0.92070806 -0.09626515 -2.1660585 1.8869414 3.4736567 -1.8405845 -6.0500526 3.5363734 0.34459907 -1.787688 1.0490006 0.6591509 -1.3703632 -2.391191 2.4381583 1.4745355 3.0485425 3.1915967 4.8813972 0.6758909 -0.8470082 -2.3035672 -0.41415855 1.5640388 1.0094359 0.24267522 -1.0820924 -2.7478495 -0.05134107 2.287514 3.87316 -1.9213892 -0.894014 2.23376 1.2078187 2.451336 2.2392428 -0.741847 -1.5803883 -0.8667294 0.329261 1.3526332 0.35148954 -2.5562203 -0.53849274 1.115763 1.0815198 1.0131166 -0.3984895 -2.543197 1.0429448 -4.6249986 -0.74962616 0.3992285 0.47692972 -2.8079576 1.6898823 0.08517033 2.7483873 -2.25001 -1.03037 3.648469 -1.2413962 2.2920258 -1.4644792 0.7143353 0.9606061 1.5410918 1.4270803 -0.2203809 -0.80908936 1.8526673 -1.7285283 -0.722849 2.1402185 -2.0853899 -0.14146912 2.8030655 2.3521698 0.1987936 2.73299 -1.6389484 -0.39823812 1.7576051 -2.080358 1.5211167 0.4817849 1.6957223 -0.6258797 0.05898954 -0.49266565 -0.62793225 2.2683115 0.5128404 0.63672245 3.103215 -0.9054587 0.2583534 -0.6830002 1.9515358 4.0299387 3.9418967 -2.034328 3.4825788 0.15014653 -2.5849295 -1.3812826 -2.2979128 -1.0461107 -3.517816 0.29043245 4.444659 -0.75835395 -0.2502405 0.008867785 1.3423108 -0.07545818 6.6163635 1.1337441 2.8433714 -4.9496427 -2.0897908 -3.3640175 -2.9808373 -0.08310585 3.3656907 0.31033134	2,2'-iminodipropanoate(1-) is conjugate base of 2,2'-iminodipropanoic acid having both carboxy groups in anionic form and the nitrogen protonated. It is a conjugate base of a 2,2'-iminodipropanoic acid.
5460917	-2.1236522 3.2610545 -1.9435456 -0.8180315 -3.3555076 -3.358916 -0.6307373 1.0588236 -3.8237176 2.4711475 4.0954556 -4.322328 0.16481644 2.9180322 1.8267353 -0.98856956 0.12235117 -1.4161438 -7.9539447 2.698181 -4.0317016 -3.4371574 -1.4759493 -2.5641296 -3.2506022 2.1312892 0.73968416 3.9842637 0.31443444 -5.686303 1.467522 -1.8785148 -2.7100506 4.573297 6.213813 3.3958304 -1.3851323 3.0069869 -1.0140326 1.4668916 -1.0059378 -1.2430931 -0.6796927 -2.0253959 -2.4251707 1.3618193 1.6137508 -0.43468264 -0.37067676 3.0769036 3.6945696 -0.7593813 2.5900278 0.7660652 1.9958929 1.0273685 1.4739726 0.72466016 -1.2659942 -2.0949354 -2.0634692 -2.6479657 3.0483902 5.6406293 -2.923602 1.1261506 2.7648313 -0.008611493 -0.7281315 -2.1752272 0.104152665 3.2030191 -3.2803822 0.21844149 -1.4442755 0.555235 -2.0484717 1.5339179 1.7254331 3.4741051 -2.6428962 -0.2823809 0.52005816 2.928472 2.3572161 -2.3136349 2.4382782 0.07469388 3.6858363 -0.5412853 -0.8260952 -0.83199084 -0.18764009 -0.19685228 -0.04147072 2.5097713 -0.63624334 0.7962589 0.18338564 -0.46314293 1.9514165 -1.5083445 -1.0676886 -1.456112 -0.1382404 -0.45307347 -2.2813318 1.7525343 -0.84036213 0.10308567 -3.37713 -3.1882155 -5.0725164 -2.339705 0.7243512 0.029201709 -1.4565231 3.9805117 0.27378935 3.3022964 1.6131337 2.1707575 -1.4797741 1.418925 1.4099207 -5.19223 4.590541 5.0542865 -2.0398338 1.0270948 4.858004 0.044931896 -4.9774985 1.7447903 2.57304 -1.5593536 0.026306227 -0.88266975 5.116673 -0.23112369 -2.2803364 -0.055766813 -0.8422239 2.4304378 2.9134412 -4.1444106 0.4910044 1.5373497 -2.0344436 -0.40229994 0.29040352 -2.03865 -6.353284 2.8363996 1.418334 -1.5832598 1.115769 1.2173637 3.1658688 -2.8557637 -2.2305868 2.1200602 -1.5630609 -1.5507991 1.0938449 -0.39185023 4.288265 3.1342316 -0.45793593 1.6986923 -0.45926353 4.6014886 0.568887 1.1979246 -1.3334581 -1.34219 4.109665 3.6998694 -3.704121 -4.2826514 0.1864152 -0.36400104 -3.3454297 1.4145858 2.033181 -0.4409827 -2.031569 1.7295617 0.9909976 1.6062409 2.3378239 3.3049514 1.5272762 -1.3589102 2.5120013 0.107604325 2.2748928 1.0342137 0.73255163 1.1055917 1.6338903 0.8787502 1.9638284 -0.05022543 2.1753712 -0.017446298 0.3895378 0.102226436 1.3659621 -0.24925426 2.5260391 0.5955769 2.0296385 -0.17376038 1.0733967 1.4731814 -0.23241016 2.0646884 1.3219975 -0.401384 -1.4708385 -0.26225427 -0.36006826 1.401263 -3.0271695 0.2716958 -1.5246271 0.9541363 -2.9979966 3.001153 1.1123291 2.0763395 -0.9833466 -0.20857053 3.2181616 -1.0147272 -0.61929274 -1.7383388 -2.1146584 -2.4066741 -1.8529898 0.7885546 1.5884 -1.2504712 0.70434386 1.0574138 -1.9665517 -0.441905 -2.9734313 1.3409135 3.0488563 0.40372846 1.4386054 4.535969 0.7091888 -1.1241205 2.4541724 -1.1758045 -0.45293346 1.2179348 1.5918285 -0.43291876 -1.757835 -1.1612604 -0.48894262 2.3514411 4.0335255 -0.21769094 4.022145 0.27676994 -0.8453233 -2.004674 -2.3601637 0.65151757 4.2301464 0.28895432 -0.13691434 0.6440021 1.4702691 -2.4223397 -3.8102963 0.59513474 -1.0610143 3.6510234 3.9607766 -0.26811 -0.9184016 0.6506897 3.3592126 2.9233167 2.2418432 -0.6890215 3.5278661 -4.216398 -1.809867 -4.1262884 -1.2908633 1.9094994 2.5933077 0.027420267	D-rhodosamine is a trideoxyhexose deoxygenated at positions 2, 3 and 6; and carrying a 3-dimethylamino substituent. It is an amino monosaccharide and a trideoxyhexose derivative.
122391243	7.921019 4.4015107 -1.5210952 -2.9117072 -6.7487307 -0.7767006 -4.305052 -2.8281176 2.4263766 10.360551 12.341297 -8.248585 -4.228357 14.533894 4.359403 0.2510636 17.356588 -3.5176172 -9.392954 4.1286783 -3.3384113 -14.26304 -9.791875 2.457159 -10.086108 3.1359646 -1.1674623 19.136631 0.20260361 -8.670379 4.0078545 3.5245643 -3.3020825 6.9742284 14.315091 -1.0527987 -1.9713483 5.053003 -5.945898 -1.2772132 -6.8506413 6.4501567 17.65711 -4.979721 -2.748769 -1.0887576 1.762855 -1.2715068 -1.6238493 4.960304 6.771013 -8.858159 5.805973 0.87825143 2.5112097 12.40604 -0.85278463 10.239217 -2.301737 -1.5258657 9.954921 -8.290961 -3.13878 17.51235 -6.113663 -4.849433 4.1873507 4.058437 3.4605398 -5.637649 -8.924773 0.3163556 -11.526979 -2.7325022 7.0870366 -5.287022 0.37290314 13.005221 5.88537 4.34728 -4.642992 -0.5574909 -2.1949306 10.571593 4.3324294 -6.672907 4.340914 -9.693288 13.427177 -4.1038127 6.163592 -1.7457525 -5.4463034 2.959069 -1.8125665 7.953168 -0.48875073 5.5844054 -5.5540185 -5.295114 2.9058795 -14.502577 -6.98796 2.7219765 6.9853535 8.58482 -9.730551 -11.952969 -5.4614177 12.128882 -10.446246 7.723982 3.3915217 -2.137574 8.647489 -8.339158 -0.10156035 -2.226632 7.299092 11.407416 2.5206592 6.752235 -1.6154153 -1.5303991 11.997177 -14.272983 11.895206 3.5620146 -4.342535 10.279225 1.4439327 1.4932358 -13.769136 3.4430773 9.310741 5.006151 4.5549154 4.499671 13.055037 10.377389 -8.489557 -0.57894766 0.054112047 6.6140585 0.047332168 -9.169552 -9.198623 7.028029 -5.478472 -1.189086 -9.629406 -1.813677 -9.13818 5.0780416 8.532983 -4.398557 4.57329 5.5443177 9.959145 -6.361365 -6.1478086 3.3751662 -6.981188 -4.4174485 -16.102137 1.0031903 9.993936 4.3307834 -8.2686205 -5.221628 1.9694625 8.843358 -0.8978743 1.698158 -5.557117 -5.3111424 -3.6555817 10.268056 -1.883412 2.0912228 -5.8119626 5.6952786 -8.759161 0.37968776 5.997584 -0.13395071 -8.164055 2.9517155 2.4567034 1.7712129 8.592087 6.5297728 6.0502167 -9.219905 7.1992016 0.9089397 8.33259 -2.6054704 2.7027023 5.4358325 5.314905 5.291341 5.803502 10.8653 3.7818775 6.009718 7.474258 -0.73042357 2.829713 6.7559943 0.29688513 -1.6612672 -7.8855877 -9.580295 4.9469695 2.2289617 2.0179904 -4.232356 -0.089833125 4.8060317 7.8653193 -5.6003046 -6.2546954 -1.6239187 0.83264023 -9.79916 -3.3334532 2.7546372 0.6249753 9.733194 -2.7569063 -0.2796495 4.5042453 -5.1818237 3.1885142 4.013718 3.101063 -0.46828127 -3.7200623 -13.766767 -6.11337 1.896302 -6.133565 2.6691277 -9.641051 -1.9900582 -1.1324649 9.277762 -5.1315317 -6.435884 1.4491786 0.81987417 -2.5062346 2.0732536 0.28994018 11.357032 6.4488983 -4.351375 3.0261688 -0.8517684 -11.297864 2.9285588 -8.85537 -0.9290426 -6.6762705 -5.2016 3.1306725 -0.9334662 8.236461 -3.0233567 0.070236936 -3.9049063 -4.306305 12.53275 7.0707507 -2.7039118 -3.899898 2.6849756 -3.6891632 -7.999494 -15.663847 -2.9847758 0.08553 0.85104144 -2.055363 -8.137778 -15.314777 0.43873635 13.373733 5.9791236 7.207619 -3.469815 15.887994 4.7154603 -7.285585 -16.882332 1.5540719 -3.888701 1.30372 8.135263	2beta-methylhop-21-ene is a triterpenoid that consists of hop-21-ene carrying an additional methyl substituent at the 2beta-position. It derives from a hop-21(22)-ene.
135886619	0.6483396 1.7624835 -0.064429596 -0.98769855 -4.5318403 -0.4670695 0.92020226 1.577277 -1.3685832 2.0470948 1.9275113 -0.34542093 1.9378078 -1.4683561 -0.26135582 -2.0373716 0.9925457 -1.5135485 -1.9754506 1.8617089 -2.7950625 -1.7991279 -1.7148725 -2.019533 -2.9155505 -0.24342695 0.8417544 1.8364122 -0.7498236 -3.202337 -2.2995865 -1.8560355 0.52800655 2.1993341 2.2364714 0.4729792 0.42056057 1.0373288 1.8252624 2.8263192 -1.5383841 -0.4093542 1.4447609 -0.08343156 -1.5817257 0.38008952 1.028068 -1.0054611 -2.2420096 -0.30769446 3.47872 -0.27057326 1.26676 2.1831682 2.1111088 1.8564856 -0.23011003 -0.6693157 -0.024288878 0.2472752 0.3936603 0.24809626 -0.7560187 2.0582535 -1.7571471 2.6271894 1.7113837 -0.51604605 2.3217554 -0.82327855 1.5181565 2.4847572 -2.1982458 -0.8491995 -1.6310524 -0.5294782 -3.079011 0.63978696 0.47337195 1.9792702 -2.0948446 -2.0712624 0.05351951 1.8209618 1.553405 -1.1161476 -1.6637332 0.017814264 0.99980795 0.15090941 -0.71419096 0.42692393 0.18611252 1.8860292 -0.98307216 0.5439107 2.1331568 -2.5506637 -1.6514406 -0.4629966 2.1385307 -1.1257867 -1.4007217 -1.4519073 -1.2405798 -0.59428436 -0.3346687 -1.2264967 -0.35686392 1.4740964 0.10036501 -0.34275648 -1.8179345 0.38883987 -1.0147963 1.05791 -0.078984976 -0.556106 1.391507 1.0057658 -0.5639836 -1.0330416 -0.65775305 -0.9407402 -0.55038106 -1.5112407 1.1123617 1.7467375 0.027072996 -0.00850144 1.7799903 -2.174438 -3.7205524 1.2639962 1.578024 0.046854123 0.9588827 -1.0647115 4.0211205 0.17257404 0.3886854 0.7081805 -0.08712149 2.3929682 3.3316703 -2.512973 -1.558695 2.3562918 -0.001980722 0.54935384 -0.077839375 -0.43983066 -2.078045 0.30682212 1.0182573 0.21985488 1.5098757 1.9460354 0.92018855 -1.050922 -2.0352008 1.4846748 -0.040739328 -0.30784193 -0.41807866 -3.5509155 2.8410053 2.182478 -2.1631033 1.4279718 -0.95546246 0.38168415 -0.080732495 0.234094 1.2800959 -0.534053 2.0680187 1.0661796 1.2109987 -1.2262417 1.8385229 -0.23367417 -1.3329694 0.7497851 0.53462046 -0.22325322 -4.3601656 1.3131136 0.3659503 0.6097578 3.2940693 3.1852138 1.4001579 -0.6332423 -0.45737055 0.9480618 3.3340673 0.65720063 1.5096896 -0.04038731 -1.9116129 -0.90045387 1.9849064 2.3894238 -1.3746612 -1.4724135 1.15903 -0.8893958 0.93759954 2.0555806 0.22665435 1.1334157 0.9079598 -0.7543351 3.7801433 -0.8358356 -2.0616403 -0.59781206 2.0692265 2.7087839 1.9618187 1.1409044 -1.2413132 1.4627875 -4.3073616 1.168426 -0.22026977 0.009239661 -1.5006648 0.7630557 0.9241189 1.6209836 0.15393046 -0.8368592 1.1950022 -0.26585978 0.724863 -0.24276403 -0.1668016 -0.24169493 1.5254788 -1.588345 -0.7977214 -0.6542556 -0.8221126 -1.702744 0.83178985 0.523471 -2.444217 -0.5909859 1.5229344 0.6989559 1.3432086 1.0599483 0.6387342 0.9141766 1.5991179 -1.1260179 -0.022805981 -1.8953226 0.18985282 -0.5158031 -1.5446805 -1.6746475 -1.5843893 0.17838803 0.7175919 -0.45723826 2.0777194 -0.9349859 -2.3680005 0.96998286 1.6277344 2.4101417 0.46474046 -2.1924744 1.155091 1.7691672 -0.2440319 -1.7985896 -2.2571275 -0.24992563 -1.5372093 0.13007322 1.2243929 -1.5079209 -1.3519659 0.24622196 0.09584908 0.7800393 3.009553 -0.47995806 1.6547256 -0.60380393 1.0755929 -0.15447082 0.6041845 -0.103657484 0.797397 0.62177336	2-oxopenta-3,4-dienoic acid is a member of the class of allenes that is penta-3,4-dienoic acid carrying an additional oxo substituent at position 2 It is a member of allenes, an enone and a 2-oxo monocarboxylic acid.
91666337	0.60442406 7.994975 -2.91697 0.21766913 2.5793867 -11.183704 -7.9662886 5.4586735 7.037837 5.097331 4.6534615 -8.6786 -4.089855 12.706194 5.066293 -1.8452839 4.378161 -1.7598668 -17.734797 5.880841 -6.1390185 -5.0045586 -13.80044 -3.243846 -6.034477 1.3824459 -3.9114807 5.6355424 2.9503672 -5.854922 4.543007 -0.22628975 5.065508 5.598626 11.649928 -2.0000415 1.3577591 5.7341347 2.367677 -6.989455 -5.9355674 -0.1085361 -0.948107 -0.538213 -4.871544 -1.8262916 4.807592 -0.6603519 -1.701248 5.8180723 7.873529 -5.3640056 5.76449 5.8792105 4.559069 -1.7351022 -3.4932551 -1.3276967 -5.068242 -3.1608007 2.0826395 -4.070518 1.8860195 5.0078864 -4.030462 -1.5419067 1.6456901 3.3400817 -0.64532065 0.22897804 0.960884 -0.98086774 -4.3614855 0.61588067 -0.3737903 1.3976841 -6.223962 5.082641 6.344726 2.7232354 -2.7589562 -5.072517 1.9525579 5.6194477 -3.0433476 -2.067663 7.486469 -0.57408136 4.954107 -5.8565674 -0.06957547 -3.1475086 0.702453 -3.25353 -5.2526565 -1.2345034 3.3157463 -3.1680443 0.017152674 -2.0501842 2.9072127 0.08161421 -10.185501 -0.23201601 8.131043 2.2866154 4.966153 0.9209879 1.078062 3.6499493 -4.9383693 1.4971818 0.84062445 -3.1096363 12.463957 -4.7166176 -1.8200914 0.9012451 12.646006 7.459424 7.329003 -0.449859 -12.065014 -1.8155763 8.452893 -9.478116 13.017179 4.4875927 -4.8846326 7.5218997 -0.27775142 2.6440477 -9.922613 7.712582 16.362936 1.7376341 5.5553226 -2.6036339 9.066682 10.357033 3.073802 -3.3487003 6.425815 6.807807 8.681339 0.15843984 -3.2093048 12.062347 -12.462664 -1.07705 6.7619247 -0.40389684 -12.672367 -0.27325037 -0.664759 0.13998796 9.732763 5.6264586 4.934833 -4.111554 -4.7719965 -2.9107163 -9.569407 -1.6138067 3.9706173 -6.6012363 16.208939 4.3014817 -4.006716 -3.1841383 1.9074032 -1.6373494 8.837706 -6.8232727 2.147292 -0.78016984 3.9301093 0.0062745214 2.1504483 5.56831 -3.3375037 -0.08876535 -1.587448 -3.8222187 6.5517235 -2.468904 0.0404765 -3.8820724 2.197595 -3.7614748 10.014288 -2.5916638 -3.5691721 1.8592201 -6.1788974 3.388135 -1.7848339 -4.7319107 2.1215944 -0.7589462 4.0032706 -3.4896867 4.2582965 7.5810256 5.0791445 -0.17209987 1.8224752 -6.490593 4.510144 4.221385 -0.31624013 3.6832664 -1.050786 3.8849387 0.09760732 6.725455 3.737127 5.4993124 -0.08744142 -5.1617365 1.1320193 -15.188463 -3.405865 2.415221 -3.8116324 -5.8262053 -1.2438655 -7.4608355 3.5334167 -4.5001526 0.22193263 2.8506641 1.9727734 4.9886622 -0.6935678 0.5494496 3.911926 1.8953136 -2.3940961 -1.9632032 2.9093282 -10.957709 -7.6770916 0.88408005 4.05093 -0.797366 4.846707 -3.061766 -3.8154507 -3.1858718 7.0900946 4.4487877 5.6103907 4.1131015 1.9987235 6.2764263 1.7088133 -13.56077 -3.9377065 -3.2065532 -4.4537797 -1.672143 -0.8422692 2.5505838 -4.31363 -3.520821 0.4374078 2.013355 3.7910547 2.978187 2.2026782 0.5755768 4.0005703 4.093634 14.545131 0.82713526 6.7274294 0.0878749 -2.8662517 2.2253172 -0.68739897 -6.661355 -2.9810858 1.3728 3.7579744 -9.202179 -6.0742683 -6.4510713 3.2628462 -2.0296175 2.5701358 -1.6316018 11.266163 -5.13668 2.645422 -8.234571 0.33088505 -0.7056007 2.6388845 0.23818225	(Sp)-7-bromo-7-deaza-cAMPS is a nucleoside 3',5'-cyclic phosphorothioate having 7-bromo-7-deazaadenine as the nucleobase (the Sp-stereoisomer). It is a N-glycosylpyrrolopyrimidine, a nucleoside 3',5'-cyclic phosphorothioate and an organobromine compound. It derives from a tubercidin.
11681245	-1.9068568 4.8679757 -1.149214 -4.287095 -0.25556242 -8.456023 -3.8798044 1.9856161 -5.2945366 0.671421 5.0595946 -7.555816 2.2428114 2.8523064 1.0196825 -2.7818446 0.18931454 0.54389733 -9.410339 5.757085 -7.3940544 -3.936099 -0.69564295 -6.2005205 -2.2364638 0.30074754 1.0373427 5.2098536 -3.6687424 -4.8996034 -0.7533634 -3.6650367 1.2986382 4.002596 2.5527294 4.3190002 0.09479709 3.8418229 -0.31869978 5.7977285 -1.7103314 0.29225433 -1.0376778 -2.988937 -5.8337045 -2.4061992 3.446624 0.6609193 -1.8111461 5.7127366 5.706565 2.357142 1.0884935 4.0530515 1.0969502 -2.133695 0.966639 -2.1288888 -3.609233 -2.3518577 -3.0473723 -3.0309234 3.961926 4.7974505 -3.9167254 4.2098927 1.4971144 2.1716523 -0.855751 1.4753951 -0.9926946 5.596627 -5.054832 -1.6129665 -2.3059928 0.16369486 -4.250604 2.6277833 2.49453 8.653946 -2.2990224 -1.1928893 -0.6265691 4.700368 0.8074851 -2.238207 2.5317683 0.5870646 6.6198225 -0.57186794 -0.94419587 -1.6374098 -2.0317326 2.4383183 -0.22169214 3.37446 -0.7798157 1.4126256 -7.4091787 0.31179637 -0.106051594 -0.3627 -4.812905 -4.0247955 2.4372122 -2.6246228 0.5542033 -2.36918 -1.1781622 3.394232 -1.9038173 -7.6109333 -6.9522057 -0.3508522 4.2002225 -3.396749 5.2514496 4.6872396 2.941937 6.8722878 2.101143 -0.7105183 -6.3091216 0.39969617 6.9615684 -6.6386547 7.3251715 8.022523 1.0727631 1.7533752 11.051401 0.108926035 -7.8716445 4.7159576 7.5954714 0.43400472 -2.9033535 -4.2423506 7.279105 3.3474839 -3.5379272 -1.3703572 0.18263888 5.5969906 10.487726 -9.043731 -1.2785676 2.1019545 -6.3694277 2.0932012 4.4253273 -1.9984663 -11.484105 2.4116094 -0.61998874 -0.8657633 5.8710485 1.8100152 4.4294596 -6.518801 -4.26932 1.0849606 -2.991543 -7.156852 3.8488402 -6.182695 10.033074 3.921884 -3.0535917 -1.283071 -3.730813 3.684604 3.753862 -0.056414485 0.47174063 -3.9597778 8.445404 5.445666 -8.043494 -9.315366 8.973912 -1.6137131 -4.699411 1.0875612 7.633963 0.9289555 -6.0516014 3.0086915 1.62799 3.2744257 8.621063 3.0281076 1.0361924 -4.865962 -3.4630833 0.19130562 4.1520143 1.3086591 -0.44304997 -3.0076506 -0.91001034 -7.6679263 3.07836 2.2013783 -0.8195442 0.06478521 3.9215002 0.60968053 6.5014787 4.2709894 0.74943656 4.643526 1.6687992 0.48367998 5.183509 3.0334153 -5.9278564 1.4580922 1.1876028 -1.9868507 0.06416301 -2.5308566 -4.9964256 0.18329404 -10.988154 1.3357239 0.18627205 -0.8542813 -2.5745625 1.5268536 0.9744525 6.1995306 -2.1421146 -3.6145706 1.4748242 1.0939848 1.9433422 -0.4687373 0.16546594 0.0003848374 1.8779402 -1.8980445 -0.70990425 -1.1012735 0.8642363 -4.017588 0.19967243 -1.0166447 -4.844544 3.2873077 4.3648777 4.961264 -0.11456917 1.3694065 -5.3691387 0.34227365 5.313026 -4.883117 2.2367787 -2.2914526 0.046693817 -4.01507 -4.7027745 1.6543607 -2.3575401 0.78637666 2.2325928 2.3888814 4.0308447 -0.6058743 0.56376374 -1.87105 0.89998674 6.445035 9.306244 -3.907148 2.4967408 3.0053115 -1.1466024 -2.9553192 -5.7023797 -3.9029355 -3.771339 6.6956873 6.4085655 -2.602844 3.222031 1.1421452 4.768643 -2.3507261 7.5641885 0.3563612 6.245944 -5.5291834 -0.8880921 -4.935628 -0.0008250773 0.70755917 2.090427 3.732023	Trp-Ile is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-isoleucine. It derives from a L-tryptophan and a L-isoleucine.
5280746	-2.0598822 9.146732 2.5828161 -5.036725 -0.124129 -19.652515 -6.386861 2.9958782 6.6737576 4.076046 8.494954 -11.286139 -5.8011703 17.037483 10.059953 -2.5030072 9.6495 -4.0279713 -26.76359 11.849843 -7.4372025 -14.975984 -7.658682 -8.459974 -4.738738 0.8025378 -1.9967926 11.7548275 -2.7026227 -5.7481685 1.6997856 -2.0680864 6.460643 8.295027 11.39272 2.4782844 -3.1717477 9.767951 0.8704562 -2.7446733 -9.660296 3.784239 -0.2977682 -6.822947 1.4265487 -1.5476841 7.7063107 0.25465944 -0.23425177 18.611095 10.861947 -3.7247503 7.428747 3.9670415 6.076525 4.360983 -9.99939 2.4118028 -6.685931 -1.5274936 -0.35313693 -7.8250046 -3.3307705 7.2386293 -2.8875976 -1.6043546 2.7766163 4.834544 -2.0799353 -1.0249091 1.657784 1.5184464 -5.5997148 4.643912 -1.2791991 -7.3233724 -16.26488 19.544233 6.825334 8.633477 -3.4965272 -8.250792 -1.262172 1.9728934 2.979094 -3.314795 5.845189 -0.8954411 15.962987 -8.055271 -0.20427929 -8.054964 -2.96966 -0.20461157 -0.15794334 -2.3079464 5.0913253 3.3177185 -5.92975 -0.6746156 4.6235466 -8.083968 -15.124851 -1.6587615 12.949037 5.1743045 -0.27049565 -5.491835 2.753101 3.749514 -9.106883 2.5562935 1.9768121 -2.4017704 19.898026 -10.035521 -2.1265829 -0.19175053 9.680299 12.291396 9.1909275 3.1758864 -13.755297 -5.333736 12.401152 -19.851389 12.78543 11.280745 -11.312821 5.659485 0.9072877 3.0857556 -14.328561 9.001723 24.169437 10.820175 2.6149178 -6.533399 12.465236 15.621395 -7.737544 -1.5136994 1.3511825 7.0817165 23.286087 -10.821606 -6.813813 10.421145 -13.246925 1.1640011 14.683109 -0.68408287 -18.668438 4.004574 -5.762869 7.5637665 15.807129 7.4074545 11.312797 -11.042731 -11.629519 0.57512814 -6.765695 -4.4384613 12.235452 -3.6911244 29.702017 8.385814 -9.336609 -4.703891 5.391474 9.866478 10.722177 -5.691506 -0.9265729 -1.2303648 12.018737 6.0072 -7.1408277 2.8280518 -3.9020398 -0.8621144 -17.394955 -2.5144396 4.9719863 -3.120462 -4.0623713 -0.86686075 0.74126226 -0.09194955 10.345481 1.9192251 0.81465846 4.5928273 -5.8445363 2.455099 6.2588897 -1.2424697 -1.165831 -0.21559584 2.5557542 -9.265047 4.886496 11.756091 3.8942952 -1.1541777 -1.9324008 -0.9533487 5.0649204 8.441264 -0.9171579 3.700581 -5.1581883 -4.3887243 0.9942664 6.635987 -1.7039446 5.5228186 1.6944755 -6.778383 0.5838168 -11.680643 -6.040912 1.9366528 -7.688868 -7.6856594 1.71673 -1.2893054 6.011809 -3.0330753 3.9051504 10.657379 5.8885393 -0.7930011 -6.963571 -0.89779186 3.987462 1.8343652 -9.73079 -6.649711 -1.2417582 -8.424701 -7.7409086 -0.49094683 6.662942 -1.9841391 3.775662 -4.1965075 -5.3920407 -0.2839581 2.916641 7.5901012 -0.43215948 4.1906133 -0.018906265 4.6998067 3.2580054 -14.313081 -2.2917588 -4.5450892 -6.4754066 -8.473532 -3.522881 4.72304 -6.6743984 -4.5426207 2.1491916 2.7120879 5.818512 3.2824388 6.0472975 -3.1315846 -1.5913988 12.635608 20.228952 7.2114487 4.0679207 2.362898 4.4858465 2.837487 -8.414032 -11.508951 -4.885128 8.223357 10.3822155 -10.563066 -1.9232295 -3.3350194 16.055433 5.4490285 2.6848528 -3.3991003 20.177803 -1.8342407 5.0322666 -13.75936 1.4927375 -5.971587 7.8615146 7.0383673	Apiin is a beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4'-dihydroxyflavon-7-yl moiety at the anomeric position. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from an apigenin. It is a conjugate acid of an apiin(1-).
25244269	3.7141395 6.8321915 0.7054964 -5.8488336 -1.1939664 -7.2926183 -3.8911219 2.4451094 -7.945161 5.854888 9.520425 -7.6382766 3.3776956 2.8790178 1.8588223 -4.4676065 3.544363 4.5268965 -11.324999 3.9292157 -3.489609 -3.386906 -0.96722084 -9.187601 -4.8560915 5.843755 3.4329822 11.214249 -5.3371696 -5.819146 -1.3730606 -4.326441 -2.584411 5.663497 10.575509 6.9725266 -1.5277039 8.131377 -0.18932268 5.712589 -0.10089098 -6.3452644 -0.6240175 -0.9465922 -8.206873 1.8163966 -1.2608712 1.5089982 -2.3027978 3.4631948 6.487961 4.6255975 4.6748147 5.3579054 2.35213 -4.0419507 -1.5667629 0.77812815 1.421695 -4.2725844 0.17903742 -8.431904 -0.49544674 9.820301 2.7570932 -0.38158154 1.7844186 0.62221915 4.636552 -7.5958033 4.6944947 -0.5340647 -4.931293 2.580346 -1.0858283 1.0214192 -4.8299756 6.9105153 2.0646462 3.358033 -4.1128545 -0.8724855 0.99076325 9.075895 2.2849095 -1.4113405 -1.9268336 0.26469478 9.123142 -5.4269323 2.8325384 3.537492 6.5393934 -1.4186167 -1.2533243 0.3100595 -0.69529444 0.007942801 0.99240535 3.4091122 4.0622444 1.2481596 -5.468744 -1.8291355 -6.092559 5.766317 -2.0883293 1.090895 3.623682 7.622769 -5.552869 1.0456076 -9.754748 -4.138235 -0.71448684 0.9768862 -5.1168957 5.677625 4.855032 8.665674 11.478109 1.0016992 0.08895792 0.9290276 6.8975587 -15.651717 8.328522 10.58453 -3.8097014 6.942072 8.59807 -5.703698 -3.921658 2.3850603 6.8404613 -4.6222878 2.6857092 1.8108517 11.947775 2.3583102 -4.020801 0.7067944 3.663849 5.3043585 8.852923 -13.04544 -4.616121 7.7763996 -6.0161295 -0.6385063 -0.08662817 -1.8617595 -8.405991 2.7478034 -1.6949135 1.3452277 1.135889 9.076788 12.935842 -1.4058248 -9.731128 5.5000696 -1.5843661 -5.2254853 7.0774207 0.47851944 4.41484 9.200353 -3.4669764 4.626193 0.5300977 8.461614 -1.3546631 3.0847843 -2.1262505 1.8087704 12.981403 4.199407 -7.1906166 -6.3848705 2.3474352 1.5906556 -6.7405467 -0.40206614 6.4519844 3.7449634 -5.291562 -1.2478685 4.1504292 6.864285 3.910705 10.46035 1.1027603 -2.9606416 1.8126009 5.385833 6.191587 3.8336515 6.208082 1.3458558 -1.3960075 1.5483797 2.2707264 1.1169754 3.3962078 -5.1991982 1.1708109 -4.31949 3.2079825 -1.8924484 -2.2243285 2.2879224 5.482124 -8.524558 3.566301 -2.7437348 -1.5742973 -5.427397 6.230325 -3.344957 -2.6954002 7.46743 -4.671571 4.272211 -14.074641 2.9435227 -7.0596504 1.0884615 -4.6452327 5.995384 4.0403237 1.964967 -1.3879172 -4.9313703 2.7162943 -0.79007655 8.124959 -2.8737006 -7.0431347 -5.9781494 -2.6089814 -1.8779289 1.2074318 -3.1466413 0.39283252 4.0738797 -1.4429231 -1.4641712 -4.1080127 7.4792786 7.600586 1.9066652 -1.6119976 1.892171 2.9211671 -4.257106 8.255611 -1.7307864 -8.045815 -4.378171 3.7478774 -5.9891496 -2.689683 -3.1694765 2.850609 2.1200883 7.047452 -3.6150444 7.2851706 -3.021876 -5.3285704 -2.1407177 1.3976719 2.6134837 -0.2330512 10.521579 -1.3046942 1.3287816 5.5240846 -4.667154 -6.903456 4.677129 -2.7111537 1.0576488 7.2012997 5.10957 0.5307211 -1.9948255 7.338508 5.301429 5.783516 1.6950293 4.6918607 -1.277019 1.6792367 -2.8824732 1.9243191 1.2302175 4.157191 2.9609005	(10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid is a lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (10E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group. It is a conjugate acid of a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate.
68071	-0.36430365 5.3665957 -2.640715 -1.8182408 0.54673225 -7.8017297 -5.046314 1.6127633 -2.4576447 1.9831891 5.237734 -4.6802154 0.6297771 8.222868 4.5694504 -0.52487135 4.5626984 1.0957094 -8.302195 4.3796563 -2.6958804 -4.494598 -0.7067939 -4.302455 0.75016886 0.159861 -0.06155914 7.1597095 -1.232038 -2.0806963 -0.7974577 -1.522209 3.492156 3.510068 0.39757702 2.3782656 2.263444 1.2947162 -1.316814 -2.7898335 -2.6729398 2.7363274 2.344289 -4.4649315 0.1854082 -4.043078 6.9380164 -3.9786918 0.5129519 4.308344 5.6193423 -0.11394803 3.0746083 2.3559537 -2.393521 2.1402054 -5.4571733 -3.4990525 -3.5179346 -0.3982335 -1.0151489 -0.7134151 -2.519382 2.0821009 -0.4999807 -0.95568484 0.4644177 2.6097562 -1.7608476 2.9097679 1.9146223 1.5730236 -0.2121678 0.49274868 -0.06106885 -3.6953814 -5.6472936 8.431761 6.00707 5.571 2.214837 -3.4284315 0.8245294 -0.15299168 -0.9304613 -2.2058544 0.23021492 -5.185097 8.011177 -2.9711177 -0.38447505 -5.9495683 -1.375355 0.80417585 0.16761386 1.9703622 0.09401597 0.9806095 -5.346534 -0.5845618 -0.7281036 -7.1506386 -6.513976 -1.9745039 5.417998 2.236216 -1.1976383 -4.1697774 1.8446563 -1.0188404 -2.880729 -3.356136 -2.185604 -1.5745496 7.055229 -4.7156897 1.89025 -1.6996717 1.830344 6.0045743 2.8569624 0.061882842 -4.5469046 -1.8863227 8.622643 -6.9060545 4.343246 4.35566 -2.3308208 2.055489 2.8679638 0.8454287 -7.0830507 -0.014874905 9.133266 4.9870663 -1.048045 -3.2818308 0.8870045 7.015721 -2.2165487 -0.7775668 -0.5854901 4.892178 8.343199 -4.918253 -1.7941563 0.22093463 -6.3089347 1.6532967 8.185482 -4.142197 -12.557944 2.6062784 -2.2601166 0.41819808 4.7278767 -0.59514403 -1.3700384 -8.204548 -2.2426877 0.5768645 -1.9212711 -2.9558442 4.6563373 -1.9003837 10.034469 3.5083778 -2.6676896 -6.1634474 -2.2442589 0.52647007 6.026624 -1.8221121 1.5611317 -2.643236 2.6194541 0.6325576 -3.6478012 4.0004063 4.466042 -0.72010976 -8.368161 -2.884008 3.080071 -0.9086343 -4.9241033 1.7435862 -0.76924294 0.9702676 3.514288 -1.6147631 0.74874175 -0.36255163 -6.550636 -1.1726694 5.272195 -1.649493 -1.360336 -0.30572098 2.4453874 -9.011011 2.3718088 3.808167 0.96307737 0.3005371 -0.85411346 -2.6744425 4.671638 1.8640394 0.06955001 5.7544365 0.41321385 -2.0316682 3.643938 1.111347 -0.5456324 2.119401 -1.3742279 -3.195178 3.2936184 -8.251291 -4.3548794 -1.7635595 -5.1749024 -1.9983442 4.6371374 -2.4407833 0.76230127 -3.1864123 4.0827265 6.9847646 4.615259 -0.8397532 -3.5162988 -0.8317604 -3.3538027 0.7205645 0.5846468 -4.1927643 -0.5771114 -6.2048984 -6.1903596 0.28267786 0.5460413 -2.3750107 1.9846315 -0.35673878 -2.3948212 0.23684874 2.2963989 7.617948 1.9346683 0.5186676 -3.2394085 0.076310836 4.037519 -5.040175 -0.23837587 -4.504892 -1.8450037 -4.0882263 -5.3190675 2.4883804 -7.524138 -0.73698103 -0.49929035 0.4648734 0.74251926 4.5533233 2.9441607 -2.6549993 0.8366276 8.857935 7.794796 -2.3816311 3.796339 4.6832714 0.6740755 -0.69002724 -9.686108 -6.352054 -4.8818088 6.7575793 4.81815 -5.007232 2.0360572 -0.94788015 7.8428035 1.1942285 -0.15191068 0.40651765 6.8014565 -0.7680311 1.5939922 -5.283696 3.4506106 -3.0636368 1.2162197 4.9928846	Pinocembrin is a dihydroxyflavanone in which the two hydroxy groups are located at positions 5 and 7. A natural product found in Piper sarmentosum and Cryptocarya chartacea. It has a role as an antioxidant, an antineoplastic agent, a vasodilator agent, a neuroprotective agent and a metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one.
71464584	2.35272 14.274337 -3.2976606 0.40008458 2.4812734 -19.652632 -11.698736 6.732808 11.120058 6.7318373 9.110877 -13.249461 -10.009684 18.77652 5.5024667 -6.222814 4.166597 -2.825598 -25.791477 9.29483 -9.575177 -10.869174 -24.251928 -2.877055 -11.869392 5.2699485 -3.870833 6.1450267 5.6473413 -10.249251 7.345698 -3.7504916 7.5110006 9.588527 20.825356 -3.7695112 2.434198 7.63874 2.3708963 -8.737359 -14.025489 -0.10283245 1.7420498 3.1682937 -8.461822 0.020226434 6.2984915 -0.04435487 -6.0381627 8.68151 14.47551 -7.731478 11.845704 7.6191792 12.786754 -0.45498207 -5.543977 1.7175586 -8.841122 -1.9164803 8.128911 -9.646487 1.8854251 8.056826 -7.477988 -2.7070777 6.797595 6.9409466 -0.27707222 -6.8419485 2.620402 -1.7633971 -5.7704034 1.3219435 -0.008446485 0.61355376 -10.491857 7.2727723 5.075379 2.3592227 -7.129263 -9.981478 2.2757885 8.469021 -3.0315228 -3.9580014 11.753464 1.4225221 6.2448707 -6.7328568 -0.15378168 -3.6066623 2.5361865 -4.440642 -10.061897 -3.0739086 6.437265 -3.4646585 -1.1002454 -3.7606044 6.297711 1.8697445 -17.404776 -0.1059179 13.909661 3.7351112 5.840907 3.736975 0.8014006 6.178281 -6.5522647 2.6497114 3.9706028 -3.3474417 19.878798 -7.4252477 -4.9854865 0.54293025 19.863539 11.461911 12.847544 -0.67323613 -16.568537 -1.9325604 10.1706505 -18.03236 20.166298 8.992012 -7.904166 10.297346 -3.706273 5.603171 -13.18436 11.424277 26.142403 3.7955775 12.268561 -1.7760817 15.060538 14.957658 7.3872747 -5.094554 12.825811 9.334635 13.891394 0.5263548 -5.605454 20.448915 -17.022194 -4.023174 9.968043 1.5905725 -13.851371 -0.992215 1.6424375 1.6418142 16.25467 8.463374 9.678791 -4.7897243 -12.050734 -2.6146305 -13.622772 -1.8410379 6.641254 -10.54389 27.750923 6.8977723 -10.663869 -5.831068 3.5898452 0.23105882 11.276359 -9.084877 1.3702964 -0.44804895 6.353784 2.089851 3.980934 7.7253504 -8.811855 2.2459352 -5.8749714 -4.3542385 5.4178805 -3.7823215 2.5790722 -8.585856 3.6583319 -6.525872 12.981028 -2.6533544 -4.0915837 4.820727 -6.5994964 6.4831715 -1.4055392 -5.521416 3.9910376 0.31696692 3.8299756 -2.2437751 2.8352811 15.674199 7.564644 0.7552423 4.3817573 -8.782003 5.8407254 5.469933 3.9653485 0.22168574 -4.6263485 1.3161008 -2.8988652 9.235831 4.6402392 3.9972312 0.29169822 -7.3402076 1.827436 -18.766567 -5.6138625 2.1537733 -2.8119 -10.319821 -6.95233 -9.21089 3.891576 -2.7871053 -2.3503723 1.0866009 3.8449817 8.900616 0.28785753 0.042389914 8.8461 3.8924046 -7.0836797 -4.5074153 1.7042197 -15.05047 -14.656873 0.4997114 6.804261 -0.84674734 8.391874 -4.51054 -8.787174 -7.758244 13.600377 7.1789527 6.0474105 9.290596 5.598394 10.566383 2.6688473 -17.305647 -10.251092 -4.4336653 -5.9994154 -3.0814598 -0.88987917 3.551052 -3.4114466 -6.769714 2.8938174 3.8125768 8.188402 2.9093635 1.3759357 1.8181307 6.210761 1.7635996 20.748245 6.419425 8.95862 -0.86967933 -3.5241792 7.528599 2.4878626 -8.30841 -0.8784829 2.0320256 8.463514 -11.244265 -14.301771 -10.613971 6.3250036 0.9861106 4.848117 -2.1666825 17.396877 -6.818698 5.623509 -12.320036 -1.8820654 -4.5343127 4.6857085 1.1805835	Cyclic ADP-ribose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of cyclic ADP-ribose. It is a conjugate base of a cyclic ADP-ribose.
16723570	3.772403 5.994829 -4.107595 -3.1464367 -8.076122 -9.1845665 -9.344783 0.46621877 7.218627 8.911215 5.021932 -2.8588245 0.5251164 13.538304 3.629112 -2.155658 10.331853 -4.2247105 -15.765262 7.1867995 -1.6747527 -14.667191 -10.953978 -2.4828887 -9.740378 -0.8140867 2.5415525 17.452492 -0.22801605 -8.772433 3.5119164 -4.011739 -1.0682065 8.7548485 12.843879 -0.45406157 -0.95317787 8.665156 -3.167788 -2.4336567 -4.2060246 11.854563 10.26261 -4.9132752 -1.7063867 -10.565617 2.1448843 -0.9657885 1.8652081 11.053034 10.60457 -8.938753 8.340273 2.3409846 7.331423 3.0053205 -3.053661 1.9695336 -3.7739544 -0.41221297 5.877202 -6.0496225 -3.9021893 14.612013 -7.5027847 -0.21736982 5.6998854 3.245014 4.8712425 -2.065971 -1.8315265 5.118924 -9.54542 0.19307385 2.901115 -3.1705763 -12.540084 12.12449 4.9159994 8.592894 -7.356668 -2.9052348 2.3533814 7.679467 2.4113965 -7.3591404 4.238032 -5.1282907 15.299377 -6.586626 -2.8380077 1.7379302 0.12117368 4.5584106 -4.675244 2.168039 7.27338 2.4320729 -1.2338927 -6.9329853 3.3560336 -11.342478 -11.337938 -1.2921348 4.4766726 4.8582463 -2.017565 -12.836142 -1.6942598 6.085741 -4.68681 1.2015133 -2.495386 -2.4235322 10.644306 -5.836439 0.7472008 3.8570764 8.302277 7.4363985 3.7295065 1.4783533 -1.6966822 -3.9092228 8.220244 -19.709833 15.9495535 4.4789085 -4.419263 12.861561 7.3487573 4.07718 -14.528866 10.427795 17.352674 4.9949164 4.0755763 4.5336103 12.508223 15.679573 -4.062165 -1.9168764 -6.245709 3.2645242 10.505799 -14.202503 -4.1534286 8.454417 -10.654455 0.18205759 -0.624092 -0.5064084 -14.407789 3.7936475 4.8201966 -0.71455586 10.838783 8.628084 11.797314 -8.094759 -16.604017 2.0331397 -6.0945964 -7.0214424 -3.550537 -2.3172402 15.766201 10.946119 -15.669652 -1.7781427 6.4553475 10.78251 4.393646 6.0869765 -5.0974393 -3.5046058 5.349882 15.192016 -1.310442 0.5346919 -1.6320093 4.3423085 -10.978663 -1.4933134 1.7123653 -2.9028308 -6.6960115 2.5325356 3.023018 1.5856963 5.71791 6.329162 3.3956673 0.8059454 3.8479474 -0.20682585 8.211088 -0.84583235 2.678736 6.908103 -1.6448922 -5.169558 4.916285 14.209541 2.2096913 2.6720603 5.7252517 -0.6402713 4.576707 8.397216 2.3640943 -3.4158218 -4.4491105 -8.6909485 -1.4625341 6.4868627 -0.18145323 -0.54601014 2.9649663 -0.6544475 2.4056282 -3.4009235 -7.074001 6.1180673 -4.611815 -6.9512315 -3.5421748 3.6295056 1.9064592 4.1091933 6.3469806 4.2542834 4.630187 -4.02948 2.2206073 4.266019 5.878309 -0.18820211 -6.528994 -8.111322 -3.5109448 0.10284911 -5.119003 0.5501406 -0.3663332 -3.7506404 1.6685629 1.5394411 -5.273989 -8.6157055 3.1860514 5.2805915 -3.5461233 0.94849473 0.93442416 6.320703 3.0675383 -7.9617095 0.5137682 1.7273655 -6.1896987 -1.2003111 -3.775065 -3.6933799 -6.728292 -2.182816 -0.09320594 0.512906 3.9254756 -0.21370403 0.55307895 -4.8497977 0.63954586 9.365709 7.4197545 -4.4548125 -0.100212574 -0.37436497 1.5589495 -0.74917024 -14.573081 -2.0039732 -3.6759648 5.3712683 3.84876 -9.451358 -5.414985 -2.406425 7.8990626 3.8879132 6.368765 -2.3022072 18.264664 -0.9403477 -2.4463363 -18.923752 2.1528325 -4.317441 1.2808951 9.647163	Michaolide H is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, an epoxide, a macrocycle and a cembrane diterpenoid.
811594	6.436548 9.134399 -1.5571208 -2.9300604 -3.7080348 -3.6282248 -9.659869 -2.1024723 -2.4248447 2.3666708 7.9566507 -5.4914346 1.6016827 9.176751 0.84345293 1.191353 9.489487 3.4042509 -4.2061377 5.112178 -1.5595541 0.73317283 -4.4741797 -4.0979023 -3.1940713 -2.7560108 -1.4014066 9.903111 -3.9872746 -4.034464 0.65565574 -2.2583551 -1.0099288 5.623447 3.416207 0.30871266 0.51739526 5.2350206 -0.72939914 -0.3131632 -4.6064944 2.0468254 7.295428 -5.4980083 0.3325292 -3.9811296 2.3590302 -2.9686499 -2.2953005 -0.27143735 7.5965047 -3.854434 0.5434745 2.5827575 -3.4201417 2.730106 -1.7197974 0.22424431 -4.7351627 -0.14849749 3.7205806 -3.1082969 -5.115019 10.596565 -0.14191988 -1.4786934 -1.7628455 2.490323 1.1781998 0.6921131 -3.654683 1.2264771 -2.9044926 -1.5066273 3.388609 -2.4490876 -1.9205947 12.2000885 7.2083845 10.090822 0.40752268 -4.9009576 -0.5631764 8.519113 0.7824303 -6.4836617 1.1367109 -3.7254167 11.840854 -4.130846 1.1368102 -1.2667994 -3.4393868 2.5918787 -3.0117548 7.587801 -3.0960846 1.0384066 -5.395722 -0.4429108 -1.4986744 -8.113417 -7.0549245 -1.2820343 3.132496 3.3928175 0.85865504 -11.355598 -3.1389906 7.154112 -1.0333173 -2.1087122 -1.8265467 0.008857444 10.42085 -2.5064235 0.37543273 -0.8641785 3.368252 4.0082216 0.8114047 -0.016115967 -6.7946115 -0.38091138 10.435691 -10.026936 8.239681 2.811736 4.9059515 6.228937 2.5070972 -1.5011964 -11.594091 5.0487847 7.983579 4.2872014 0.93724686 0.40156117 4.1226773 7.3562503 -3.463492 -0.662809 0.44090196 0.45548183 4.151789 -3.2967827 -5.9727306 6.0103087 -1.3877318 3.3772233 0.7265471 0.8292136 -9.300252 0.9810616 0.6479081 -0.0045244694 2.53578 3.3440797 4.787245 -4.1862535 -3.7476792 -1.0453632 -8.532746 -2.2610888 -2.2881918 -3.1283712 11.551351 4.7730823 -6.8518906 -3.0741575 -1.0752143 2.7747624 3.7958035 -0.95120347 0.6411322 -0.74824977 1.1883707 5.1664653 -4.968211 3.013493 1.8722844 0.5556239 -6.1305904 -0.8682984 5.286634 -3.5206962 -7.1107454 6.0971503 -1.3387651 2.8325167 8.350263 1.6018504 2.5720456 -5.1055293 -3.1290693 -0.5071266 7.424642 -2.6744728 1.3288555 2.4636755 3.5428982 -2.863141 2.3911934 4.985765 4.825189 4.5169816 5.609966 -1.2203238 3.3731225 7.6467924 0.04069431 1.8880324 0.26364344 -2.4960413 6.217863 -0.9070814 -1.0678345 -3.2346706 0.09244719 2.2204585 7.940084 -8.671979 -3.2952306 -4.8728194 -6.3512073 -5.5258183 2.7269602 -3.1065242 2.5330555 -0.45759135 3.0743682 4.6121507 3.3688262 -3.0127738 1.6761503 3.7686484 -0.36949483 1.4276835 -1.064722 -3.6365469 0.25971383 -4.910425 -6.2235727 2.0598073 -7.228375 -5.372816 2.4861064 4.512069 -4.150465 0.30799574 5.83587 4.4381285 3.1606584 -3.882249 -1.4990493 4.143667 2.3474104 -4.984473 1.9070483 -6.4331703 -3.7498095 -0.88108176 -7.042822 1.0845114 -6.148417 -3.458754 -2.3672316 -1.3726919 4.371191 1.9375988 2.330144 -2.6652486 -0.46589702 10.860801 7.850418 -5.57174 -0.49514347 2.9907093 -5.2910905 -4.730212 -11.59416 -6.5671043 -8.870124 4.5653925 3.2306523 -3.5515878 0.15272954 -1.4628603 4.1723533 -2.7095728 2.5853906 0.8690338 12.214736 -0.4875462 1.4708179 -6.8512316 1.604356 -4.194164 -0.18234868 7.7813387	(+)-vincadifformine is an aspidosperma alkaloid that is the methyl ester of 2,3-didehydroaspidospermidine-3-carboxylic acid. It is a conjugate base of a (+)-vincadifformine(1+). It is an enantiomer of a (-)-vincadifformine.
90658684	-4.935351 6.1700244 -3.6487052 -0.03151057 2.7780519 -10.0484 -6.169756 3.4671838 -2.779175 -0.8560575 2.730902 -5.773523 3.8533595 10.386249 7.005776 -0.8960131 4.7603474 4.5516825 -10.907866 7.372852 -5.1348333 -3.9206338 1.5167487 -8.327077 0.36636153 -2.1001186 -1.8443149 7.3774314 -4.4985375 -4.5571136 -4.3550267 -0.8769161 5.448911 3.1038222 1.2457695 6.8872304 2.0065377 3.5686388 -0.11870029 0.8651418 0.58798397 2.1678057 0.4194613 -6.6593785 0.3395923 -3.1048603 9.463302 -2.3656013 1.3280245 4.369654 6.639178 -0.49357754 4.116427 5.2965527 -3.7276454 -3.554939 -5.9630713 -7.844515 -5.488092 -0.52827907 -5.4183846 1.1571848 -1.4773573 1.1755941 -4.5341783 3.2334764 -3.8972938 2.1309385 -2.7971702 3.3055985 2.499744 4.954994 -1.4735072 -2.6597135 -2.9090405 -2.7032075 -8.085062 7.6496606 9.351971 13.187172 4.516078 -2.8689923 1.7672833 3.2947924 -3.6920183 -0.0092185885 3.4292145 -3.7005575 6.8815794 -3.112892 -2.7999947 -5.2300243 -2.5051932 1.3128309 1.4723396 1.6544714 -1.729302 -1.2241243 -10.396651 -0.41055408 -4.778037 -6.0601916 -8.584217 -4.295678 8.439956 -0.74947 2.5976841 -6.6876597 -0.24887094 2.0678716 -0.32949924 -7.704892 -5.113791 -1.8077699 10.265863 -7.3847027 7.023595 0.65957415 3.1097932 10.241498 4.1485825 -1.7295203 -9.293154 -1.4849787 12.315327 -7.448753 7.391555 6.4776936 0.9337404 3.6163816 8.682074 -1.2852886 -11.827844 1.5956936 12.527228 5.8191576 -3.4635258 -10.5851555 4.016053 12.780102 -5.7898808 -2.0076735 -0.32500625 7.535573 13.511202 -7.4678516 -2.0137732 0.26888612 -9.177877 4.6654696 11.05787 -2.6180253 -19.974062 1.7153238 -0.6826815 -1.829881 8.34592 -1.2929938 0.7151345 -12.323198 -0.15064745 2.2610948 -4.652049 -4.767077 7.687494 -7.7809067 10.267725 3.4811301 -2.3152802 -4.9851103 -4.4616647 -2.2956667 8.261351 -4.1253915 5.6326222 -4.1284194 3.0372458 0.8847648 -3.1086712 1.3266106 11.906015 -3.6539629 -5.9467096 -3.26614 8.080931 -4.6282825 -10.9926195 5.8562346 -2.378704 -0.5497601 13.078495 -1.8066015 -0.026111685 -1.7743446 -10.093172 -1.170995 7.7639976 -3.4143586 -2.9870605 -3.7870827 3.6003609 -14.341962 4.868214 1.5070064 -1.523417 3.4408436 1.9120607 -3.324582 8.775052 4.36417 -1.4399414 13.4109 2.0408392 0.2668048 11.895115 0.70122147 -2.542289 3.7428405 -2.6925454 -4.590896 1.9823287 -10.182727 -7.2027936 -5.371171 -10.971194 -0.09211073 6.7040424 -5.410746 4.427799 -6.4176855 0.7659473 10.14803 4.3952312 -3.0335727 -3.3466604 -1.3636967 -1.1671481 1.0043085 2.8542542 -1.0091063 3.0876038 -9.342286 -7.2387347 -0.19919294 0.29835814 -6.716532 4.8697634 1.6534181 -3.8441343 4.72521 4.750406 7.2485833 2.964972 -0.95180666 -7.042056 0.06332914 5.7000175 -9.954071 3.4197314 -8.3042555 -0.91956615 -4.7616363 -10.333689 3.92081 -11.729945 -0.5991094 0.4889099 1.5080986 0.94889545 3.2051764 2.9779294 -0.6498936 0.48189357 15.22449 12.570846 -5.2752986 6.8290634 6.065764 -0.6589179 -4.185743 -8.062944 -10.231591 -6.6236367 8.865488 4.5868096 -7.951974 4.0404477 0.19948292 7.927855 -2.4600255 2.410244 1.700202 8.93764 -4.089912 2.2885056 -3.382353 2.35817 -0.75546145 3.4144027 5.0592184	Protoviolaceinic acid is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 1H-indol-3-yl group at at position 5 by a 5-hydroxy-1H-indol-3-yl group. It is a monocarboxylic acid, a member of hydroxyindoles and a pyrrolecarboxylic acid. It is a conjugate acid of a protoviolaceinate.
5281623	-2.9279177 1.8758521 -1.7201471 -2.260921 0.13116403 -7.0015054 -4.8480964 2.3933551 0.86134154 0.5975714 7.18502 -8.051451 0.014400117 12.058396 7.302049 -0.23700158 6.170514 -0.026766092 -12.216789 4.841341 -3.7325158 -5.691685 0.8480456 -5.109825 1.9771188 -1.3125792 -0.8387608 7.9916534 -2.7504373 -1.9117973 -0.08837658 -0.837729 4.6271772 3.7155826 1.252228 3.444212 0.32166365 2.0037334 1.548206 -2.2166138 -0.6695634 1.3029051 -1.6060612 -7.2601714 3.0824845 -2.4094322 7.745437 -3.8818614 2.6768146 7.4883018 5.749046 -0.5308538 2.6708953 4.148287 -1.7321111 2.2725074 -6.4555993 -4.614909 -3.301416 -2.0699947 -2.5302446 -2.5224802 -2.1319835 1.6537056 -0.66150784 -1.8142823 1.450102 2.6284256 -0.44663608 4.7904673 3.2309816 -2.596761 -0.5173272 1.377408 -2.7116942 -4.9131875 -6.5443697 10.495298 7.7655163 7.182276 0.7234609 -4.812699 -0.036644414 -0.2710233 1.1484025 -1.1051594 -1.4261271 -2.7841408 9.541519 -3.918903 -1.284678 -5.8322434 -0.13973252 -0.026778623 2.748132 1.3335994 2.1823022 0.36846048 -3.8739247 0.29312584 -0.6162539 -7.1687636 -7.328086 -1.3480457 5.229161 2.222304 0.33375117 -4.756997 2.5922058 -2.0649304 -5.0028553 -1.0036391 -2.535666 0.23461466 7.363383 -4.0679474 0.56032825 -2.2257226 3.0653596 6.6853795 4.4319344 0.8157422 -5.351278 -2.7797792 6.997395 -6.233147 4.894149 4.6639667 -5.7220535 2.3553429 2.295147 1.6866696 -7.3163004 0.9001788 10.122227 5.8225594 -2.229221 -3.6329849 3.245297 8.383117 -3.3463404 -2.8765914 -2.299403 5.462426 9.77198 -5.431298 -0.7449582 0.63169265 -5.452881 0.010071561 7.624869 -2.4628592 -13.414424 3.017576 -4.178808 3.1767752 6.0841827 1.5437473 -0.24989845 -7.3378353 -3.1986742 0.8973154 -1.0412335 -3.9811556 9.635822 -3.5110483 10.551184 4.817802 -2.7881968 -4.438473 0.49841118 3.1806068 5.5846004 -2.474034 1.342661 -0.58979857 3.658397 0.59241056 -3.6304064 3.4681914 4.108684 -2.3307135 -8.535537 -3.340104 3.273813 -2.7204363 -5.4156437 3.624082 0.12908405 1.6865078 4.26255 -1.1043661 0.8073218 0.82934976 -6.787287 -0.6859523 3.2146344 -2.8212967 -2.2579944 -2.0101848 1.3883826 -7.423025 2.0048413 3.1670141 -1.4727392 -0.53440833 -1.4501827 -2.057539 4.4303017 1.8781726 -3.0651531 5.2450395 -0.36126778 -0.45422834 3.2923837 1.0625838 -1.2082658 5.2548246 -1.7454069 -3.873327 1.8864884 -7.5353084 -4.562225 -1.7582834 -5.119418 -2.3217158 7.4975147 -2.502452 2.3602548 -5.64919 4.699658 8.484664 2.1610231 -1.867404 -4.3125753 -0.64470017 -2.0663223 1.1556152 -0.64027363 -3.082348 1.116557 -5.814041 -4.7565064 -0.2718708 2.4663424 -1.2238982 3.36139 -0.50485927 -2.1417096 1.7132646 0.9726235 5.112763 3.8791003 0.42757043 -3.912678 -0.9466621 2.038048 -6.597508 1.9755303 -5.8444924 -0.2626958 -5.4876094 -4.742802 4.6385365 -6.8889213 0.3927753 -0.9745586 0.55504304 0.9832519 5.1526027 5.002602 -3.878133 -0.6897281 10.189843 8.717035 -1.5408468 4.8562627 4.7335916 2.8544774 -1.5184366 -9.168285 -6.335848 -5.8759255 5.898481 5.5365887 -5.634131 2.845556 0.025417387 7.4818263 2.1091342 0.3854107 0.72038645 7.465806 -1.8488389 1.9941956 -3.8262348 2.1919358 -2.2693477 2.9327624 3.7027428	Bellidifolin is a member of the xanthone family that is bellidin substituted with a methyl group at O-3. A natural product found particularly in Swertia chirata and Gentianella campestris. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a hypoglycemic agent and a metabolite. It is a member of xanthones and a polyphenol. It derives from a bellidin.
2719	-1.2606912 4.3105245 -1.9245176 -4.4692416 3.613652 -3.6741014 -7.1626062 3.0253847 -6.7616897 3.2792542 7.005074 -7.810097 1.5132312 4.23 2.5722983 -2.8754644 0.521482 -0.10600549 -10.211886 4.5767446 -7.2821198 -3.72875 -1.2597824 -8.007285 -1.4829675 3.1205716 -1.1943895 6.455326 -1.2615917 -6.888319 0.78268725 -2.3912485 0.07359873 6.2487125 3.0062745 5.448704 -0.11709708 6.9340777 0.9608415 0.78086734 -2.3540637 -2.286213 -1.8345919 -4.8643913 -2.1298125 -1.3575721 5.623353 -4.2094283 -0.15366325 5.493088 6.031341 -0.33381683 4.9878535 4.6537347 0.9288986 -2.0330122 0.73348635 -2.9250102 -4.9016867 -1.390315 -2.0426834 -2.3479292 2.293786 6.0505853 0.30650604 2.081694 0.7935095 0.023979396 -2.1277084 2.4274776 -0.84017235 0.05236 -3.729666 1.4312862 -3.5329888 0.99401456 -0.79852474 5.083977 6.9638534 5.7087517 0.16132998 -0.93249965 0.5822087 2.2656486 -0.17502041 -1.1355325 2.8135068 0.7932338 9.368946 -1.40317 -1.7482524 -2.2102723 -0.2460421 0.10981017 0.7632876 3.0732608 -1.4131954 1.120902 -0.8896539 3.2592964 -0.76829016 -2.4443076 -4.584941 -1.3176652 -0.7137789 1.8080688 1.7229372 -1.8749142 -0.45940065 5.506495 -5.3917465 -3.4457831 -7.874585 -3.6913753 4.5470705 -2.8729858 1.9008161 6.2904367 1.0603428 6.6352034 5.780128 -1.9895818 -5.58624 -0.7242942 7.463852 -8.206077 8.463446 5.753075 0.31540102 3.5075963 9.071858 -2.8724186 -8.93798 6.0314326 7.048668 2.998205 -1.2455758 -3.7932239 6.170724 2.9029167 -4.122936 0.20625724 -1.3056126 1.9414731 5.694315 -9.547062 -1.6433327 3.3354664 -7.138671 1.4297012 5.5271907 -3.3202333 -10.113311 3.4533067 -1.284558 -3.076213 4.8654532 1.4101577 3.6893358 -5.3623295 -2.3326745 -0.9629441 -7.5708714 -3.6444483 6.6913676 -2.1276367 8.6653 6.6100383 -3.5962286 0.12482522 0.5540115 1.0797378 5.544336 0.21550508 1.8926885 -5.28533 6.5430818 1.4794048 -9.301183 -4.3800635 5.6328506 1.2934726 -3.8781297 -0.45812446 6.039998 1.0509447 -5.8474874 5.659295 -1.4484761 1.8050151 7.597987 1.3945651 -3.170671 -0.6709851 -1.7177899 -2.9595354 1.0417085 -0.10766031 0.46157038 -0.72307324 2.7469616 -7.178596 1.9511203 2.6523218 -0.07356723 0.11164853 0.15427864 0.045941323 3.66826 2.6145806 -4.132358 7.286321 6.0346937 1.2704954 4.541912 2.6152174 -3.8107018 2.2731032 -1.1200393 -2.4003184 0.8594587 -8.132423 -6.271849 -1.0717521 -8.500726 1.5933405 5.3054523 -3.9455738 2.034284 -2.3809013 0.843034 6.8857064 0.39410162 -4.9241347 1.4454523 2.8521667 0.7528311 -0.079371095 1.3122139 2.1424077 0.38720804 -2.6862607 0.60273623 0.62575454 -0.41882232 -1.6971037 5.0595655 -0.62985104 -5.828635 2.519382 3.4549763 2.109919 6.2692137 -0.11404314 -4.2928195 -2.599766 4.297311 -2.8701935 -0.32133013 -5.37471 1.6016959 -1.0606658 -4.9288225 2.942205 -1.3944259 2.2903748 -0.26860315 -0.38781536 4.069553 4.273588 1.585909 -3.760775 3.2109833 4.771773 11.485636 -4.4289374 1.7783406 4.0039268 2.6026106 -1.762522 -7.0189595 -5.757131 -2.834496 6.09184 5.3759694 1.514854 4.9595757 -2.4831471 2.2570217 -1.5705535 3.2209873 4.0099044 4.9640403 -5.173188 3.084808 -6.080735 1.8419666 4.518999 0.5791876 2.6974282	Chloroquine is an aminoquinoline that is quinoline which is substituted at position 4 by a [5-(diethylamino)pentan-2-yl]amino group at at position 7 by chlorine. It is used for the treatment of malaria, hepatic amoebiasis, lupus erythematosus, light-sensitive skin eruptions, and rheumatoid arthritis. It has a role as an antimalarial, an antirheumatic drug, a dermatologic drug, an autophagy inhibitor and an anticoronaviral agent. It is an aminoquinoline, a secondary amino compound, a tertiary amino compound and an organochlorine compound. It is a conjugate base of a chloroquine(2+).
6992262	0.967413 9.2976 -0.44147584 -0.29904318 3.2809315 -12.283764 -9.601378 5.063696 7.4317727 4.7171116 6.30067 -9.292393 -4.833376 11.544308 4.5756764 -4.0524654 1.7716682 -1.7954113 -16.936634 4.5745516 -6.8548923 -5.509037 -16.079233 -2.8486645 -6.942321 1.9518055 -3.5922797 4.3139343 2.67916 -7.1244354 4.7177925 -0.7017988 3.8626535 4.3736515 12.305279 -2.1588943 0.5693572 6.2313924 3.7737024 -6.697006 -7.1331253 -0.34759444 -0.4248713 0.51945615 -5.559953 -1.0415145 3.812193 0.2980465 -1.0260824 4.826892 9.048744 -4.5096836 5.6315904 5.732345 5.8426037 -1.6457639 -2.2100558 -1.546164 -5.6448293 -2.987142 1.5107079 -4.1601653 1.415686 4.8178177 -4.549296 -1.1526103 2.5221767 4.4940076 -0.5579371 -0.04761523 0.80225444 -1.1693172 -4.4088287 -0.29064 -0.9316623 2.1196027 -6.296272 5.0819697 3.036146 1.9835075 -2.6822553 -4.576446 2.7873025 5.2259274 -2.4993155 -0.5035746 7.684853 0.87662506 3.6127956 -5.6081324 -0.7464319 -2.9747274 1.6845887 -3.1421216 -5.775896 -2.8534153 3.8248417 -1.5444502 -1.0696892 -2.1949594 3.5567265 1.0860993 -9.534012 0.79824847 6.259814 0.9907294 5.3650723 2.2829525 1.9687076 3.9098315 -4.1105595 1.3477107 0.64096725 -4.5549264 12.346146 -4.591914 -1.9781188 0.04481876 13.442796 7.106337 8.628903 -0.35012046 -13.479178 -1.390601 8.51041 -9.120822 14.856592 3.4993145 -2.7011635 5.95732 -0.9305807 3.920559 -8.392838 8.617492 16.759604 2.631307 5.731595 -1.7159846 10.646288 10.167237 4.0655613 -3.855618 7.5412893 8.051698 9.551482 -0.8879362 -3.5081127 13.109579 -12.649023 -1.8365617 7.688732 0.71953607 -12.2177 -0.7995853 -0.51922697 0.28541875 10.108412 6.244856 6.2615933 -4.3303013 -4.419865 -1.4356409 -9.472238 -2.7700505 3.922989 -7.692338 17.677807 4.712141 -4.9714365 -2.4135523 1.014913 -2.538799 8.598247 -6.521804 1.0304489 -1.3324411 4.6484976 -0.2243672 4.268849 3.9525952 -4.579074 0.508243 -1.652942 -4.192765 5.577855 -2.173112 -0.15854144 -3.877256 3.0597398 -5.049134 10.00664 -1.7984406 -3.5274365 1.7002008 -5.345414 2.4005182 -2.7796702 -5.314145 2.1577368 -0.75053483 3.2062175 -2.7469165 3.5429351 9.730948 4.175355 -0.20464663 2.87319 -6.351727 5.741833 4.6887913 1.7389864 1.9418861 -0.73538685 4.272862 -1.7621001 7.721824 4.0483875 5.304571 0.70653087 -4.362626 -0.050407022 -15.90599 -3.9758291 2.2368114 -4.171649 -6.6389728 -1.9659922 -7.387675 2.450675 -3.3953795 -1.6821755 3.2243602 1.4184244 3.9208624 -0.12487452 0.42952982 5.2044272 0.64550245 -2.4018822 -2.136377 2.34615 -9.97891 -8.290544 -0.2485976 4.0621367 -1.0622172 4.146145 -3.429129 -3.9934692 -4.878612 8.408541 4.527231 4.20712 2.6778173 2.9756289 6.364685 1.1778568 -12.132855 -5.96212 -4.0221267 -4.739645 -2.6096184 0.19653118 3.6311355 -2.0644438 -3.9105682 0.25935948 2.696696 3.4112835 2.0791528 1.5704243 2.6625547 5.508746 1.4303632 13.93821 1.3168472 6.892191 -1.1614497 -3.094186 3.8128572 0.64515024 -4.9257197 -0.4757939 1.2778703 4.140328 -7.9164085 -5.8652043 -6.4925985 3.0335548 -3.0650752 4.6992555 0.19958681 8.463276 -3.6949177 2.6723657 -7.0099072 -0.09481374 -1.0467155 0.105001725 0.49660683	2',3'-cyclic AMP(1-) is an organophosphate oxoanion which is obtained from 2',3'-cyclic AMP by removal of a proton from the cyclic phosphate group. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2',3'-cyclic AMP.
111141	-2.6238174 5.930078 1.5662807 -1.5916559 1.4416645 -13.119915 -3.6099136 1.8630563 2.3639908 2.825254 2.6348457 -5.543082 -3.5144305 7.2158155 5.2651205 -1.8359838 3.195353 -2.9717162 -15.18031 6.871031 -5.2795725 -6.4559884 -3.3214273 -5.9008136 -2.6872525 0.5384307 -1.0280839 5.834132 -0.6655224 -4.488031 -0.04126005 -1.0592574 3.5268102 4.546836 5.9691176 2.0445547 -0.5861231 4.703155 1.2564106 0.0105055645 -6.62744 3.1154418 0.44918066 -2.1468763 -1.3899927 -1.3231317 4.8139367 0.41038337 -0.8219658 9.831766 6.373375 -0.8509847 5.393834 0.96061355 4.0080614 -0.4228608 -4.472684 0.46708128 -4.365242 -0.19635154 0.26634744 -2.495427 -0.86148834 1.9081037 -2.9466631 0.539433 0.05654168 1.1584929 -2.01514 -1.8741537 0.37257138 3.909994 -3.416125 3.176076 -0.8644952 -3.35164 -8.595385 8.512025 2.0990546 4.376717 -0.5874 -4.7162557 -1.0089939 -0.3251191 0.45340398 -1.168483 4.702037 -0.7580023 6.6573358 -3.1006846 -0.9783211 -5.474502 -1.0901194 1.4007893 0.98971957 -1.9672388 2.9440832 1.8952007 -4.3169174 -1.1499065 0.53134626 -2.3121448 -7.537506 -1.0365613 5.9943714 2.674965 0.3630463 -2.7126892 2.3533018 1.4747763 -4.0458646 -0.08892657 -0.0023341477 -2.538849 10.311598 -6.1901817 0.020999819 2.0851915 4.79181 5.9504266 4.5030394 0.6725355 -7.85038 -2.4809406 7.2009144 -11.443197 7.234607 6.9110656 -5.271677 3.007894 1.8856202 2.4211664 -7.9531975 5.2500305 12.344053 4.916167 0.54914033 -5.320196 4.8325033 8.145725 -5.0050597 0.23897068 1.7419837 3.938549 15.253303 -5.3432727 -3.8612015 6.1014085 -8.375195 2.5670328 10.828775 -2.4172115 -11.121647 2.4218805 -1.9746706 3.330618 8.409608 2.7626019 7.6968203 -6.9653254 -6.7165766 -0.46400413 -5.2005534 -1.8562227 6.269943 -2.0874875 16.930445 4.643517 -4.99175 -2.504667 2.8218768 2.5659611 6.725412 -2.1419594 1.7678152 -1.8707902 6.9178348 3.5051017 -5.0872207 0.030050218 0.3460903 0.90235674 -7.928891 -0.843224 3.0630777 -1.1636341 -2.7657118 -2.454867 -1.6099334 -0.6584438 7.57983 -0.36543566 0.4071833 1.6570286 -3.8690622 1.4796298 2.8939857 0.5326768 -0.6196161 -0.36813068 2.0173876 -6.7911296 3.732206 6.4909854 2.408951 0.48696703 -1.686626 -0.9651053 3.8044143 5.4660783 0.020774558 3.332323 -3.0259538 -0.3265009 1.0641906 4.432234 -2.4033275 2.3806093 1.5548505 -5.273084 1.0369954 -6.78714 -4.316534 0.7563405 -5.207321 -3.5985932 0.35627118 -0.005766511 3.517689 -0.8922702 1.7794994 6.9420557 2.981622 -0.59244967 -3.8284516 -0.4666615 2.861414 0.63446075 -3.876882 -3.097404 -1.7726104 -4.376106 -2.5590253 -0.50213414 2.6379797 -0.04839367 2.5294507 -2.9756377 -4.198327 1.2385913 1.8564998 5.4019136 0.14231908 0.8071027 0.242027 4.2569304 1.9365124 -8.183942 -2.6524236 -2.472399 -4.6910486 -3.725153 -1.8581958 2.7998297 -3.6604972 -2.6765454 0.9194794 1.9937139 3.6171389 2.7668157 2.0299013 -1.0349652 0.8772607 5.710977 12.712945 4.100285 2.0451136 0.78608346 3.2441466 1.8503268 -3.3528256 -7.067802 -2.4413965 4.317205 5.882447 -5.291605 0.72101223 -3.2752647 8.1915455 1.5284193 2.0730157 -0.84324014 11.084417 -1.7006626 3.4636915 -7.619594 0.13466103 -1.7704347 3.9237509 4.0045576	2-naphthyl beta-D-glucoside is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is a beta-D-glucoside and a member of naphthalenes. It derives from a 2-naphthol.
10263500	-3.4715366 4.8351016 -3.28511 -0.32192096 0.5870718 -5.2740746 -5.9920745 3.2280648 -1.33126 0.40094104 3.7608178 -6.1892886 0.6758672 10.220936 2.5391762 -1.445892 3.7974122 2.7737787 -9.344115 4.0272174 -4.7989907 -1.1995252 0.1322405 -4.1662526 0.60730934 -2.016327 -1.5847418 5.3201656 -3.1024127 -3.6670146 -2.0489504 -1.415832 4.3920813 2.5193045 0.243098 3.5082257 1.7938294 1.7245805 -0.6425571 0.51967674 0.36170065 2.962499 0.80640054 -3.6676056 -1.2582659 -1.0264314 7.247954 -2.0116274 0.33993575 0.581305 4.980763 0.27684203 2.2642374 3.282957 -3.7121105 -2.6323946 -3.6819031 -6.8018494 -4.6766424 -0.77768594 -2.4079988 2.1579707 -1.4061408 -0.15519722 -3.0237477 1.703878 -1.2009367 2.2838972 -1.0935531 1.7855524 0.15265629 1.561659 0.43742305 -0.18969171 -1.5357125 -1.5769452 -3.1418626 5.00402 6.153708 7.6901774 2.432748 -4.003601 1.9287848 0.8043626 -2.709085 0.09691153 1.9974475 -0.61738884 4.880227 -3.7144766 -1.8668928 -5.030048 -0.59011555 0.1974256 0.47197413 2.2650762 -0.32745382 -0.2666677 -6.1399536 0.102694295 -4.820461 -2.843582 -5.249933 -1.4478741 4.963666 -0.5252149 2.9375434 -4.130656 -0.067072235 2.417345 -1.6234473 -4.884795 -3.2607458 -2.2878776 7.71544 -3.6687577 4.4395676 0.1844069 2.7669911 5.3176074 1.4785724 -2.2709453 -7.275104 -1.2406383 6.7984953 -4.5416093 4.899957 5.5601482 1.3851551 2.7500749 5.3830338 0.5286329 -7.015207 0.9233826 8.460406 3.0837421 -1.0331887 -4.9041185 0.3613047 7.5772986 -2.2181866 -1.2001975 0.52386624 4.8249884 9.361105 -2.4426632 -1.5984354 2.0805721 -5.175112 0.74491674 8.297179 -1.8921603 -12.589753 0.48831445 -1.9202726 -1.112086 3.9998653 -0.4642666 0.34898067 -6.8226357 0.38922247 0.63339984 -5.1516438 -3.1836023 5.4088397 -5.6939697 7.969313 2.5616136 -2.7061548 -3.3694947 -1.9095507 -1.4517809 6.415737 -2.7229853 3.4169924 -2.8477397 2.3712695 -0.8748708 -2.5577767 1.8364044 7.4307528 -2.1363833 -3.4740036 -1.6136669 3.9884007 -2.7204885 -5.2962847 3.8036132 -1.4597145 -1.3297569 8.660863 -2.2446618 -0.0956093 -1.7130018 -4.622602 -0.15426248 2.6823483 -1.682942 -2.8343325 -2.069043 2.31528 -8.860111 0.91181356 0.64435476 0.75645584 4.2680206 1.0237156 -3.1759667 7.137262 2.1645846 -0.36963785 7.2947035 1.9210616 3.29676 5.420759 1.6381757 -1.6968112 3.8001301 -3.0902398 -2.9502597 1.6134142 -9.676489 -5.2652445 -4.7635093 -6.217078 0.25710332 5.611982 -4.486621 1.750484 -4.8171015 0.96890473 7.0760803 2.793236 -1.3832929 -3.7549958 -1.2148969 -1.2888687 0.85947067 2.4190214 -0.58671653 1.4806653 -8.030018 -4.59324 -0.15658616 0.3663458 -2.515616 4.0492463 2.176181 -3.6048725 2.5574014 4.334459 4.644203 3.8653874 -0.5114261 -5.9045773 0.14124751 3.0658607 -5.042347 1.2002261 -5.9570494 -0.13598667 -2.790883 -6.7118826 4.872546 -7.555847 -0.09630625 -2.0193536 0.24741893 0.44937745 3.394131 4.204627 -1.7847387 -0.5588467 8.266565 9.990664 -2.674411 4.7587366 4.0058184 -0.5804656 -2.235206 -6.291227 -7.8724537 -5.5383134 6.2440867 2.8199525 -3.5729225 2.5038104 -0.28419268 4.3902874 -0.21822679 0.7752756 1.3227738 7.731156 -4.238256 2.3457057 -1.8391047 0.62398666 0.57346827 1.296555 2.7450826	9-hydroxycanthin-6-one is an indole alkaloid that is canthin-6-one substituted by a hydroxy group at position 9. Isolated from the roots of Eurycoma longifolia, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indole alkaloid and an organic heterotetracyclic compound. It derives from a canthin-6-one.
50900507	1.3189915 3.4736464 -3.0078287 -2.3942187 -5.2309217 -4.0149813 -4.3479433 0.15681636 1.6539545 2.5610979 7.5696764 -9.191195 -0.4235003 10.756094 3.2554781 0.4812973 7.9499016 -0.0743999 -8.907172 2.8288658 -3.4093919 -7.2123933 -3.9937763 -1.9918312 -3.1989002 0.5663699 -0.090637304 10.858484 -1.5958097 -5.061593 2.5984626 -1.9006438 0.23680753 6.036842 6.607235 1.7866418 -0.07090981 1.5249335 -2.7262175 -1.2826561 -3.4592187 2.3632631 5.9499497 -7.3539863 0.08149651 -3.7285686 4.234033 -2.8105314 0.09259266 4.489666 6.76416 -3.451035 2.579236 2.7282674 -0.75329065 5.376304 -3.067648 1.4065417 -1.8165994 -0.35740638 1.0356178 -3.8574526 -3.3828216 8.613774 -2.6776106 -2.487606 4.3552475 6.114671 -0.7147948 0.7259569 -1.5989069 0.55178535 -4.252754 -1.5861738 1.8087267 -3.8476655 -3.4090586 10.355966 7.905868 8.905979 -0.058751725 -1.6134055 -0.2680892 5.393088 1.5702907 -3.8466725 0.781643 -3.936133 11.552669 -4.7747383 0.6054019 -3.331748 -3.7267756 0.5939474 -0.8923539 5.6864166 0.9204117 3.6416845 -5.2637186 -0.8291106 -0.16508535 -9.67303 -6.926709 1.0728238 5.279942 3.0973253 -3.0708606 -6.2324347 -2.3716474 3.3101614 -5.0515695 -0.06455734 -0.5411885 -2.0327144 8.048262 -3.6530101 0.6737318 -1.4421811 4.1566277 8.028904 2.891729 0.82905734 -4.4320154 -1.4154258 7.852512 -9.058945 8.730074 3.6966786 -1.6886123 4.9016457 3.1156392 0.5851252 -9.9621725 1.1190063 10.615785 4.9126167 0.8765302 1.3812828 5.79426 8.307511 -4.6678405 -2.2910233 -1.4846579 2.7252746 3.9039547 -7.056976 -5.478911 2.2028224 -4.273728 -1.1700393 0.54758066 -1.9820694 -12.448806 2.9639547 1.7759665 -2.2859044 4.7486043 1.7652351 1.0107632 -6.049022 -1.5880064 1.5565665 -4.5320077 -3.4886603 -1.2853676 -1.364971 10.327731 4.1979685 -5.095871 -5.74787 -1.1283475 4.4010086 3.5584085 -0.78972775 -2.3407383 -3.0323112 -0.028911725 4.682638 -3.5915475 3.28903 -0.3290209 0.4443375 -8.349041 -2.4553227 3.614316 -1.8149905 -5.0501747 5.370289 0.1062282 1.6582532 4.859121 2.5967143 2.420977 -2.4249291 -0.6123533 -1.7517973 5.493558 -2.9939861 0.3217284 1.4603276 3.540816 -3.07269 2.5775824 6.9483566 1.3113556 3.0403836 3.005862 -3.2932851 3.9273255 3.2158375 0.34838226 2.1449535 -2.025038 -2.5570226 2.473546 0.90684694 0.91055727 1.2924764 -0.4271682 0.8251448 4.296359 -8.880791 -4.9116983 -1.7029438 -4.245364 -5.387364 2.756149 -2.4092615 1.6377892 -0.23872271 3.5193799 6.5754437 3.7292361 -3.4671555 0.6683572 1.4866008 0.38343525 0.3284586 -0.23143643 -6.102447 -3.408471 -4.3806977 -6.5126367 2.2105072 -2.2126436 -2.4862719 2.0660493 3.6386914 -3.7371 -3.5636342 4.205168 4.821451 0.9736664 0.7550278 -2.180971 3.1450396 3.2092023 -4.2477827 2.3709497 -2.053609 -3.5917 -1.5859522 -5.2629037 3.0515935 -6.401054 -0.64963806 1.9888155 0.23883697 3.3047943 1.7517622 4.2251883 -4.415699 -2.0366402 10.800179 8.367302 -2.6487916 2.5407994 5.549828 -1.4977374 -3.5053945 -11.75358 -5.0575686 -4.9402328 5.5517306 4.5606236 -4.307014 -5.1358175 -0.02720149 8.010669 2.2947245 2.092983 0.9005416 10.405787 -0.43684483 -1.5318642 -9.854254 1.8009331 -3.5132551 0.39036182 5.869653	(+)-(5S,6S,10R)-12-hydroxy-7-oxo-abieta-8,11,13-trien-20-oic acid6,20-lactone is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, a tetracyclic diterpenoid, a cyclic terpene ketone and an abietane diterpenoid.
91666377	11.2005005 27.35509 5.618371 -11.954311 0.92572343 -25.199339 -14.519304 10.533013 -10.9735155 18.338781 31.296648 -18.437647 5.6572766 8.539489 3.797712 -11.121373 11.673177 13.618895 -38.14568 9.737841 -9.173244 -9.464764 -5.452425 -21.763943 -17.64686 12.150814 0.671532 29.192266 -13.183162 -19.359177 -0.108853854 -11.68078 -7.292361 13.901099 36.45558 15.149922 -0.39830276 25.760681 -0.22406952 8.50568 -3.0091746 -14.933961 -6.011986 -9.458153 -25.102907 5.617948 2.8173823 5.8554134 -7.237728 12.271354 28.257183 9.791613 20.335453 14.8418665 15.012085 -16.023941 -5.007646 -1.7671057 -6.9521475 -12.167652 3.5478127 -24.33089 1.4099334 29.67992 3.970349 3.335438 7.069442 -0.11716613 15.286315 -18.79861 8.7699375 -0.034972183 -18.937572 9.143469 -4.278021 7.237749 -17.200636 24.842533 10.924326 8.794969 -11.87358 -5.4858093 3.6965988 21.797092 3.2021549 -1.3448195 8.080967 7.1719637 29.715704 -22.881182 3.2679389 4.088003 19.23444 -5.3323736 -9.668873 -2.4771082 9.400641 -0.56719387 9.38819 8.342155 13.392004 6.79728 -19.674564 -3.0407681 -16.272718 9.815267 4.026806 -2.1970432 11.699508 24.703873 -16.484333 0.8643042 -25.587772 -10.171777 10.079399 5.3518367 -17.095436 12.664665 22.700888 22.129267 38.187096 -0.7749123 -8.273856 -0.022006717 24.777016 -50.002754 33.238 37.01446 -9.225453 32.495163 24.473934 -13.10471 -18.274681 15.3130245 32.99096 -6.458606 13.931421 2.5061712 33.227146 17.50191 -6.74757 -2.5051796 5.5034885 12.734818 34.37328 -36.67382 -8.933215 35.772514 -26.569881 0.17571038 8.923075 -0.8908342 -32.43795 2.651744 -6.947304 9.787195 12.702385 28.292406 40.38345 -12.626057 -29.61092 10.208641 -15.970848 -14.930961 23.099003 -4.615449 24.11256 25.54062 -17.30997 12.261215 9.714672 19.455326 4.7285953 2.9095383 -1.8894463 1.2043867 35.892273 9.628353 -11.533308 -11.301949 -2.445518 6.817109 -13.4582205 -2.610907 18.425716 3.9276607 -5.3674107 -5.307848 11.4561615 10.7051735 10.157987 28.14499 3.5595398 -2.5367491 0.8510212 12.9269705 13.977068 7.23568 7.352281 5.655039 -8.4647875 -2.8953476 9.837103 9.73734 13.519847 -6.776352 2.156838 -10.971161 10.546681 3.6613011 -9.089955 4.2663813 11.930651 -16.081034 2.368567 -1.3315837 1.5581306 -8.877493 21.539143 -11.1844635 -10.791423 10.512896 -16.869402 11.023946 -40.747925 3.76119 -20.459345 -6.402082 -8.341465 8.637623 12.586537 10.688385 -2.7508483 -12.441048 3.9212291 0.91733503 32.694405 -7.5458574 -19.274704 -14.456437 -1.9605728 -6.3091683 1.7488382 -8.290588 6.0879607 8.483483 -1.0898739 -2.8150826 -7.7860117 24.680399 21.609043 6.0677176 -0.21231316 3.5259848 11.430953 -2.4687169 18.277159 -18.703447 -21.142248 -11.415363 8.220147 -11.649094 -6.653721 -8.700461 11.600309 -0.8770223 11.840433 -6.454094 19.698381 -6.772444 -10.340107 -0.73985153 5.940157 1.6571728 10.143291 35.51738 0.040310644 -8.456337 18.780235 -5.2611485 -8.544963 3.4482336 -13.322863 2.9323142 21.68214 10.285091 3.4876487 -18.722235 16.775482 13.715615 14.658538 2.2723472 21.716162 -6.8735046 14.400333 -11.070356 1.7692633 3.26454 3.3929932 9.721695	CDP-1,2-diarachidonoyl-sn-glycerol(2-) is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-diarachidonoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1,2-diarachidonoyl-sn-glycerol.
71464491	0.7398574 4.344517 1.2112443 -4.157721 1.0479674 -6.918106 -2.8951263 0.6119602 -5.7361565 3.6199222 7.237997 -6.3181906 0.9293715 3.2846947 0.6440601 -2.9306755 -0.7092599 1.3453183 -11.313909 3.3661966 -4.1190434 -5.9220085 0.7884731 -4.7212467 -4.4859705 3.5182402 1.0272086 8.882778 -2.366886 -7.424732 -0.40813896 -6.628926 -4.0974326 3.168832 6.6845756 5.540379 -1.6614084 8.994071 0.58075535 6.6551228 -3.142187 -2.8533351 -2.574301 -1.1630241 -8.371603 1.3318163 1.7834578 0.21134607 -0.40122068 3.5116682 6.781898 1.9524498 5.5594983 0.70591795 5.288708 -3.107966 2.162275 0.83519876 -2.0508091 -3.9300826 0.9149177 -7.0741353 3.097546 6.296608 -0.03962949 1.9895778 3.568185 -0.11796895 3.4730191 -4.528447 1.1989568 2.9606025 -5.40792 2.584028 -1.2138586 2.1125305 -5.474663 3.4153612 2.0215435 4.6905646 -3.4600062 -0.38032514 -0.8304431 5.071287 2.979012 -2.6518018 1.9984642 2.122769 6.9457655 -1.7416198 -1.2440443 1.4783989 3.4914567 -0.34700748 -2.601823 3.2082012 1.9525111 1.113347 0.8852192 1.1668993 3.80595 -0.55533725 -2.5429392 -2.4224374 -7.1093407 0.6738985 -2.397925 -2.2695136 1.9392154 6.992249 -5.70332 -2.0114672 -9.191601 -2.0936923 2.5908487 4.839856 -1.6531975 4.9744296 3.1640165 3.3509462 7.702624 -1.441436 -1.4616344 -0.21762754 2.8850477 -13.368419 9.5849905 12.2404175 -2.4762206 5.894547 7.296979 -3.6637595 -5.2958293 2.6850393 4.702882 -0.43852717 1.1718019 0.37226474 11.259918 1.6330996 -4.41653 -0.014853656 -0.10394955 3.7108283 9.120758 -9.484727 0.97294253 5.5802665 -4.5073624 0.009286255 1.005188 -1.0880163 -11.251726 1.5990406 -1.7399591 2.607687 2.5467758 6.442096 10.381782 -2.0156457 -6.932454 5.6791167 -1.7939615 -6.326707 4.855381 -2.9752672 3.8360567 6.8247995 -1.9797065 4.9622316 2.8994684 8.548134 1.1875385 4.7834144 -0.02320142 1.2429674 11.8876095 4.355203 -5.031423 -7.618744 3.0225234 1.397799 -5.2625537 -3.2614322 4.7919683 1.0344145 -7.99185 3.045735 2.9930818 5.5407844 6.872207 10.95385 0.905272 -2.0508611 0.53595954 1.2337269 3.5416076 4.1614957 2.4754674 0.61076987 -2.624546 -0.4688031 1.8564643 0.63433594 3.9302378 -0.91947114 1.944524 -2.1426544 4.3560567 2.03657 -1.5275103 0.34246176 2.1396942 -2.8358479 -0.45753163 0.9490766 -2.0212948 -1.710528 5.4028344 -1.890705 -1.2048224 5.9735074 -3.1349652 2.8745885 -10.711279 -0.21172403 -4.645295 1.7254504 -2.977006 2.8154154 6.225277 3.8857915 -2.3720367 -6.2917104 6.1517572 0.7916792 7.647458 -2.047592 -5.9037695 -2.6642704 -0.619383 1.3074093 2.3731217 -2.9931068 3.4300165 0.58687216 -2.506121 1.3469089 -3.1701362 3.2344646 4.958093 5.2523293 -1.0072756 1.5241579 0.54729193 -1.5702591 6.697092 -0.9963267 -3.029597 -2.730512 4.7018237 -5.115451 -0.54620117 -4.331215 4.6079926 3.2233822 2.7837658 -2.8552885 6.2785497 -2.0441692 -3.354851 -0.97853696 2.9499454 4.762935 4.219245 5.1718683 -0.3019849 -1.6401881 2.083705 -5.1405087 -4.1967406 1.7788532 -1.4720807 2.327699 5.0262847 3.5730925 3.2403486 -3.1589596 2.7422376 -0.22778645 7.523311 3.119867 5.0914326 -5.240448 1.8202987 -7.906055 -2.1283631 4.118549 3.2113266 3.5394552	3-hydroxy-cis-5-octenoylcarnitine is an O-acylcarnitine having 3-hydroxy-cis-5-octenoyl as the acyl substituent. It has a role as a metabolite. It is a carboxylic ester, an ammonium betaine and an O-(hydroxyoctenoyl)carnitine. It derives from a carnitine.
136661768	-9.000012 4.906271 -11.285122 -6.1777163 1.7333072 -25.124159 -18.593159 7.6428094 -10.694339 12.894284 24.848883 -25.01639 1.4693786 19.539255 20.283794 -6.474207 6.686616 -1.6104935 -35.62312 12.002542 -19.85246 -8.756074 6.3755884 -14.280359 5.270608 -5.735397 -2.1338007 18.368292 -16.638878 -15.097404 -9.365623 -4.213442 6.6929636 14.167312 -6.5468664 14.867678 -1.901199 8.340903 3.1065283 1.6675264 -7.43426 4.5133176 -1.820893 -7.3872313 -1.4451772 -4.5821724 28.740202 -17.440802 -10.28869 15.160728 18.462137 5.0709786 13.829803 13.449668 -1.3214717 4.751058 -21.213072 -4.7968793 -15.357299 -4.2893705 7.269408 -1.1511774 -3.885685 -4.7399755 -10.204587 4.4659853 6.382244 7.222422 -3.8773837 8.731705 10.772595 -3.4986482 -7.862896 3.5036206 -12.387154 -9.486146 -18.022057 16.93879 28.126474 28.168919 6.506984 -17.76507 -8.29067 5.585587 -4.381074 -3.3484938 -7.2354693 2.040005 21.927946 -2.302185 -2.3061616 -16.9338 -14.132197 5.3993487 5.0764947 8.352488 16.579758 -7.9846926 -16.780766 7.316109 -14.128544 -8.61706 -20.446178 -1.4176694 11.794711 -3.5705657 -1.6605105 -17.444633 8.381854 4.219505 -28.510475 -1.2950238 -7.7658944 -7.4474187 17.912611 -3.4500158 9.528608 -0.3114533 -2.9142601 24.42305 12.950195 -11.010899 -14.235424 -14.968448 26.064198 -10.428921 15.8348675 15.919526 -0.75750756 9.184048 11.307932 -1.1404356 -15.123378 3.8030255 12.353721 2.343483 -2.0777352 -24.178085 3.5199597 16.385923 -14.775513 -7.2797217 -0.73507226 5.827879 33.325623 -9.0904875 -12.125201 7.227752 -15.356321 -2.1178396 28.602652 -19.015879 -23.825552 -2.232298 -4.1087594 0.8988605 12.167542 -3.5865376 -1.084892 -12.396862 -1.7559742 -2.6868505 -15.978796 0.29616952 22.652536 -13.714126 25.112196 9.370414 -12.561963 -15.771838 6.052545 -0.852113 17.662132 -4.475275 10.578243 -2.8405263 20.004614 6.283404 -16.143072 -1.4779751 18.371363 6.706512 -14.871462 -5.56907 8.703493 5.239752 -19.356037 11.591127 -2.0914328 0.7247622 25.271978 -0.050039887 6.4641137 0.89505994 -21.063627 -9.530382 13.7363825 -0.70264184 -5.329743 -11.15945 -0.403992 -38.437016 12.857089 12.989518 1.9628848 8.03461 1.345904 -3.192913 23.12494 14.277675 -14.911238 25.218407 1.7785732 9.581803 17.019339 4.356827 -3.8939998 10.00947 -7.439043 -8.005056 2.4694257 -27.545979 -20.428087 -7.388647 -14.811569 -2.6267939 24.868587 -7.397233 10.270945 -10.055937 7.1884146 32.147324 2.0459254 -2.4653704 -9.955386 3.4597938 -6.9074593 1.0775384 3.3868716 -6.1891785 7.494366 -20.307806 -9.849348 1.1233972 -4.243983 -1.7609185 21.111961 -4.199769 -9.588297 10.317293 0.9019856 20.339626 18.37246 -0.5446679 -22.785326 0.046357885 6.9107776 -10.684136 8.006754 -15.920467 3.913309 -14.269554 -6.6293573 14.815565 -20.74898 -2.728488 -7.578088 12.097531 1.8732228 17.163439 8.461016 -8.498472 4.6193523 37.153896 31.79797 -15.013105 13.987342 17.175646 10.98862 -2.132313 -25.482779 -25.612818 -15.778526 21.042841 26.760033 -16.717802 20.329697 -4.745078 16.869514 0.731004 14.281588 -3.772845 22.781357 -8.37955 4.7335634 -10.5905285 0.6908333 6.5390897 14.258913 8.936981	Benzo scarlet 4BNS is an organic sodium salt that is the trisodium salt of 4-hydroxy-7-[({5-hydroxy-6-[(3-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl}carbamoyl)amino]-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid. A direct cotton dye that is also capable of hydrogen bonding to amyloid and giving a dark enough red colour to be useful in diagnostic histology. It has a role as a histological dye. It contains a benzo scarlet 4BNS(3-).
71443293	0.5593235 6.4905396 0.025278896 -2.3047993 -0.20127389 -8.431669 -1.597052 5.2614837 5.056051 1.8984647 2.2212656 -7.415743 -2.4197474 8.843324 0.428612 -1.2861145 3.5656757 0.0919087 -15.193991 6.527915 -5.4531217 -8.075363 -6.163834 -6.6022615 -4.1980023 0.47634885 0.91249514 6.882942 -2.030773 -5.5049973 0.69168067 -2.0197885 1.970855 5.0377097 8.661465 3.2724862 -0.58147174 6.566026 -3.1332135 -0.37542963 -3.1072655 -0.2851501 1.4916097 -1.9368918 -5.1057777 0.7360622 0.5484544 3.799601 0.52076423 6.341633 5.112243 -1.6172721 4.021749 3.2586615 3.3773842 -3.6079297 -0.60435903 -0.9572812 -3.393808 -2.3857906 -0.24527244 -3.2784843 3.32199 6.103383 -1.7581398 -0.16338219 0.85978985 3.1933303 0.9886493 -1.6025516 0.8473526 2.689385 -4.50161 2.0064437 -1.7420878 -2.0458102 -5.776064 7.6966667 4.0501227 3.9975808 -4.790902 -5.667503 2.5149662 3.7517996 -0.07096709 -2.0920453 7.354379 3.0279868 8.350001 -4.4926295 -0.50158954 1.022775 1.1430917 0.294576 -1.4522874 0.89084333 1.5441772 0.55012375 -1.4741482 -0.55567145 1.5992671 0.40895 -9.371528 -2.8078423 5.1582685 1.1406546 0.63518786 0.8497511 -0.08060412 5.5706944 -4.3803 -1.0552833 -0.81372386 -1.8850121 7.3221526 -4.8189363 -0.5534714 1.7060822 5.976923 6.880039 6.8236117 1.1189425 -10.833582 -2.5533395 4.9924426 -8.887228 8.994021 5.844234 -2.3707871 5.557572 5.6960473 0.8281782 -9.536959 7.7688656 13.584675 0.7781462 4.6576815 1.0458614 10.420451 8.206483 -3.0041606 -1.194485 2.26355 5.2364473 12.73954 -5.2699943 -4.00819 10.002347 -8.066155 1.6643344 6.273646 1.3540742 -12.878175 0.36833176 -2.2096715 1.9624058 10.743633 6.829666 8.626647 -3.85399 -7.9909368 -0.71604073 -9.708458 -3.9530582 3.0359573 -4.43526 14.15994 4.27777 -5.5850925 0.0019394755 2.3616848 3.703679 5.703982 -3.6922088 -0.61787194 -1.5024031 9.596505 6.1758122 -1.4132717 -0.10712953 -0.87117445 0.0029341578 -4.4384356 0.4371077 5.309464 -2.7373817 -0.55283356 -0.82367194 2.4962456 -0.019784048 6.440798 4.9345613 -1.3295758 -0.08934276 -2.4921875 5.3906126 0.49257407 -0.20920332 -0.5113739 1.310946 0.24691434 -3.7921164 3.6393073 5.2531943 4.0481234 -0.0653189 0.4923157 -4.259655 2.5429397 3.819918 3.7953932 2.4496949 -1.5898463 0.82494116 -1.1114804 3.1484518 -1.1824838 1.6348008 1.6311227 -5.821194 -2.1749527 -4.229121 -2.9640808 3.615206 -8.532918 -4.8566475 -3.7399104 -1.1300508 0.46295562 -1.5618234 0.6931977 2.3777049 0.4909041 0.5078602 -2.0139039 -1.1679735 7.0290403 1.1476884 -3.342731 -2.3074944 0.28563365 -6.346106 -3.522817 -1.5174177 5.687656 0.6377469 1.9382946 -1.6571637 -2.53055 1.2013034 5.9193144 4.1902614 -0.27018878 1.8714294 0.3131544 1.0759914 3.234392 -9.557937 -3.8996096 -0.7824882 -2.2175848 -4.6991634 -2.083264 1.9206321 -1.0630002 -1.8048768 2.8596568 -0.6974101 3.668883 -1.2906 2.0014265 0.9465841 -0.31480387 0.6157289 9.467734 6.3782253 1.3610911 -4.093386 1.1234463 -0.26203305 -2.3750038 -3.5139961 -1.9579953 0.5842202 6.317328 -5.9861336 -3.0542939 -1.4582382 7.201106 1.4705204 0.8248992 -2.554698 12.40818 -3.464043 0.43290716 -8.645982 -0.2453358 -0.91685295 2.7503445 4.593525	2'-deoxy-5-(4,5-dihydroxypentyl)uridine is a pyrimidine 2'-deoxyribonucleoside having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a 2'-deoxyuridine.
91701185	2.7737277 2.2067182 1.867439 -5.801245 1.876133 -3.7724047 -1.8563919 5.8020725 -5.428731 3.4678452 5.4553576 -8.257103 1.9129984 -4.4362326 -2.282371 -4.3912125 -0.5241692 4.224329 -7.1639853 -0.8794346 -4.817499 -5.280105 0.49296406 -11.968117 -1.0279684 6.81354 1.3138456 7.4273295 -5.49721 -6.0667496 -0.10149599 -5.7428803 -0.505041 5.325863 4.176774 5.540102 -3.9069006 12.838794 -1.5490638 8.464367 -2.4875255 -7.350251 0.42406487 -2.1656759 -9.24826 0.40787154 -2.1331422 2.2414615 -0.7639711 5.710432 5.987858 3.201169 4.9250827 5.797121 3.5888667 -5.4836464 1.855292 -2.4811382 1.0928512 -1.8397495 -1.9401242 -9.615062 1.2556875 10.710705 4.788712 0.39649346 -0.68276864 -0.8731 3.759805 -1.0865715 0.20994216 -1.2118512 -4.752872 4.989384 -1.5202364 -0.23010057 -1.919153 4.3496737 1.5037334 1.2953384 -5.6313405 -2.9241664 0.18682538 6.6973352 2.4394217 -0.8217094 2.1427355 2.6583452 9.974375 -5.289049 2.3045423 7.2777586 4.9435687 0.38810802 0.2836784 -0.50398755 2.248898 -0.9148348 4.3973517 5.532664 4.0775957 3.3207567 -4.649099 -1.2497041 -8.358978 4.590568 1.2390382 -0.38482106 2.90526 8.601101 -4.111467 4.531075 -8.526978 -1.2188236 0.65808547 -0.040189773 -0.06661801 4.2335253 4.607732 8.340155 10.101305 2.6922371 -5.490362 -1.966714 3.0361438 -12.35064 6.946778 8.83692 1.5639117 5.982667 10.589305 -6.2267447 -4.9296603 5.1126556 6.429177 -1.6847731 3.8681083 2.7125263 12.903409 1.1704986 -5.4546733 1.5197177 -0.99876106 5.1794925 8.850412 -13.585134 -4.4406314 8.7598915 -6.137628 2.3174732 2.1095767 0.694947 -6.3235836 2.0216124 -4.8487754 2.9465523 5.5584784 8.550777 13.25954 -1.7697152 -10.321866 2.286173 -4.8914776 -7.0005064 6.7840104 -0.10070852 4.78904 8.4870615 -5.552445 6.553787 3.7775695 8.375548 -0.4117411 2.112106 -2.3892102 -0.19443877 12.564981 5.44054 -10.621113 -11.980816 2.5376716 1.0957266 -5.3112397 1.5131377 7.5810156 4.2015004 -3.7828586 1.2455292 3.252072 8.057466 2.5902152 11.307391 -1.8798618 -0.53483075 -1.3784746 0.55794966 1.8542297 6.5005884 4.1986976 0.87341505 -7.269022 -1.5565263 3.3979666 3.4415057 0.8849277 -6.701271 0.7194432 1.1774845 0.037240192 1.8740964 -4.1379123 -1.1522503 5.676261 -8.464496 1.413734 -1.0557699 -6.896162 -3.8227253 6.952824 -3.0809383 -2.9962673 7.9010606 -5.8201914 4.8229585 -16.045292 3.4074059 -4.0330153 1.0485594 -6.560103 5.125759 0.95132536 1.4456232 -5.803073 -5.544336 1.0819954 1.2698352 9.850264 -0.24353321 -4.344946 0.76520264 -0.3604865 -1.7584711 2.6434188 -1.2418091 2.3715785 1.5253621 2.769801 -1.4789274 -3.9940908 6.060892 6.1761637 -0.32351792 -2.1951761 0.87273574 0.62683207 -2.6366005 6.258366 -5.066118 -5.686913 -5.231814 2.1202962 -6.5901623 -1.0086278 -4.0032487 5.301614 0.8280791 0.4343822 -6.306592 6.581818 -3.3703067 -4.3594346 -3.6973894 3.4546125 3.552061 -0.04406151 8.308302 -4.168331 -3.1653426 5.179735 -3.339357 -5.553308 0.4367092 -1.7838615 -2.4081514 6.713469 3.7916129 2.7665389 -1.8382282 5.827953 3.8106256 8.591686 2.7216752 4.882603 -0.46850678 3.2518144 -7.39596 5.9298735 -0.11262739 3.4784043 5.7287707	6,8-icosanedione is a beta-diketone that is icosane in which the methylene hydrogens at positions 6 and 8 have been replaced by oxo groups. It has a role as a mouse metabolite and a rat metabolite. It derives from a hydride of an icosane.
6708561	3.950048 4.246558 -3.4971097 -1.4607929 -2.3920202 -3.4613485 -4.895382 0.7932806 0.099436715 3.5161204 5.3281045 -4.8402214 0.7169899 9.371021 2.2051597 0.33185044 6.8227415 0.10848647 -4.574014 3.689768 -3.7568688 -3.3118587 -3.3114166 -1.7931864 -1.4583656 0.69180286 -0.82382786 9.419463 -1.8045394 -3.6033494 0.41827804 0.285178 1.5582232 4.317567 3.383065 1.6657215 0.16308847 2.0319016 -2.2285802 -0.38847247 -3.021214 2.0056238 7.388322 -3.6119754 0.16201873 -2.8331752 4.629608 -3.0611148 -1.4435511 2.5244172 3.3321702 -2.7915764 2.4453025 1.4547327 -0.9464145 3.7358177 -1.2272372 0.5086912 -1.7621746 0.4304911 1.4131497 -1.3197078 -3.3808615 3.8542295 -1.5948758 -1.1277002 -0.10989556 3.0733519 -0.4743481 -0.43169978 -0.63009787 1.3645303 -0.5403205 -1.7819103 3.0169418 -3.207953 -1.8620605 6.550742 6.523478 4.933659 0.74043876 -2.172937 -0.032601982 4.161374 0.64636403 -3.1736383 0.5298853 -3.7423656 8.809927 -4.9273725 1.6317855 -2.8024888 -3.6635635 0.7979996 -0.6824329 4.123844 -1.7034864 0.7789136 -4.8810463 -0.41186908 -2.1081467 -8.147378 -5.099184 0.05457173 4.4072104 2.027426 -3.6860638 -6.3096223 -2.090936 3.9203963 -4.5994225 0.39855564 1.8244332 -1.661252 5.474567 -3.557634 1.5332321 -0.98542035 2.2757564 5.6794047 1.4475688 1.7301674 -2.7893844 -2.0547361 7.2899046 -6.1855717 5.8633337 2.7792377 -1.2368768 4.779547 3.1352253 1.6169688 -7.068618 0.2677406 6.1619043 2.9411163 1.996968 1.8381189 3.0737183 6.4239316 -3.5934908 -0.892654 -0.24386784 3.4782426 0.9306316 -2.585873 -4.5850086 2.2576365 -2.6468606 0.8473428 0.30080217 -3.2403889 -7.2295136 1.0349936 0.6653526 -2.3565323 2.7530732 0.7294903 1.3143225 -4.194681 -2.2390552 0.3642841 -5.7280574 -2.5675685 -3.1438212 -2.2346003 4.913981 2.1400628 -2.2570817 -2.707923 -1.3370962 0.55535144 2.0461142 0.226612 -0.7756845 -1.9185513 -1.0039742 3.641901 -1.7557594 3.659864 1.8828298 2.3052807 -5.022484 -0.7923116 3.3291388 -0.4206655 -3.5316763 2.0089242 -0.8806174 1.7295414 5.391455 1.4861956 2.6353898 -3.4472597 -1.866065 0.045768306 3.8327758 -1.2017 0.056851152 0.4697771 3.2571867 -3.3629258 3.4590445 3.420573 2.414029 4.2830615 1.3040521 -1.9286978 2.4261403 3.4431977 -0.6756862 2.5821004 -0.7220815 -0.8826395 3.5507712 1.0203459 0.64026463 -1.1508849 -1.6229428 -0.14263405 4.28916 -6.3589973 -4.4663115 -1.0231221 -2.1892216 -4.1004415 2.8165147 -1.9460922 0.818553 -0.84878576 2.0343537 3.33821 3.9652524 -1.9177496 -0.35557637 2.1429353 0.41897202 1.2573423 0.6831013 -3.9316363 -2.5009413 -4.6476436 -4.9061236 1.5389667 -4.498568 -1.7383292 3.0178545 3.409626 -1.9031925 -1.9810587 0.9878246 3.595251 1.7435573 -0.46186334 -2.3352716 2.2290647 4.0567803 -2.2046573 1.3130233 -2.871676 -3.267743 0.20618722 -4.3815455 2.3365467 -7.9827313 -2.768057 0.05911243 -1.3861221 2.2856572 2.140046 1.1536682 -1.3056364 -1.2007273 8.036774 5.606692 -3.834648 1.1044788 1.8736773 -2.5259352 -4.4144454 -8.49434 -5.188501 -2.486418 3.488193 1.5399641 -5.599219 -3.6074276 -0.048384488 6.69707 1.8034885 0.8980341 -0.47757247 7.5035133 -0.22233956 -1.4886975 -6.432484 1.9230199 -1.6140423 0.012832612 4.287788	13-methyl-4,4-bisnorpodocarpa-8,11,13-trien-3-one is a tricyclic diterpenoidthat is 4a,7-dimethyl-3,4,4a,9,10,10a-hexahydrophenanthrene in which the methylene hydrogens at position 2 have been replaced by an oxo group. It has a role as a human xenobiotic metabolite. It is a carbotricyclic compound, a cyclic terpene ketone and a tricyclic diterpenoid.
6436908	2.0361772 3.9203746 1.1595764 -7.518087 1.3077965 -4.4348154 -2.5861564 5.8394 -5.9232407 4.3217363 5.2445035 -6.969334 2.835387 -3.8548343 -1.0176265 -5.1327395 0.80234355 5.0226073 -8.980466 0.78944796 -4.462274 -4.6472974 -0.31593615 -12.802883 -2.3266156 7.293728 2.6644878 8.179108 -5.878606 -6.9274855 0.0030591488 -4.941784 -0.1672856 6.764685 6.7019954 6.866147 -3.1660914 13.065115 -1.187057 8.4022 -2.3091085 -7.5623336 -0.52919734 -1.7313828 -10.148136 1.1988611 -1.7930266 2.6649232 -1.6559299 5.8996506 6.6666255 4.200142 6.129628 6.4055414 3.9936423 -6.36692 1.618021 -0.6784814 1.0825796 -4.0397673 -0.56911755 -8.950464 1.717932 11.0146885 4.0814247 1.0434909 0.45587924 -0.91996664 3.6378667 -2.7237153 1.4348298 -0.6719322 -5.276323 4.667992 -2.135418 0.18089469 -1.8363302 4.674028 2.1164112 1.5670594 -6.523068 -2.9558802 -0.09775148 7.852198 2.5477448 -1.2648938 0.6109915 2.6911116 10.255603 -5.900167 1.9765536 5.879522 6.0023265 0.57164085 0.5669772 -1.2069575 1.3706841 -0.9039776 3.5915902 5.4732494 4.3526316 3.8073752 -5.5548844 -1.2617782 -7.0557175 4.5146227 -0.05176358 0.4072569 3.2984598 8.309678 -5.265584 4.2825046 -8.636762 -2.062018 0.22709292 -0.9975424 -1.7097123 4.966987 4.2137165 9.535873 10.523225 2.2775347 -3.630354 -0.61775136 4.376715 -13.947124 7.1845407 10.456471 -0.63513833 7.201999 10.925038 -5.9961495 -3.8482075 3.9860992 6.9905014 -3.2275884 3.1969812 1.9892962 14.355281 0.96060824 -5.0880623 0.55514115 1.312084 5.6986794 9.676003 -15.062256 -4.854946 9.623539 -8.4936 0.8792006 2.1952136 -1.3902596 -7.123201 3.0675273 -4.167772 2.5433445 6.06438 9.2632885 13.919089 -1.9146684 -11.814621 2.7440476 -4.9842973 -6.698822 7.2037654 -0.89749074 5.6764526 9.155056 -5.710382 5.9761257 2.5189977 7.0374255 0.0702753 2.0842373 -1.6941019 -0.36082745 12.755638 5.513155 -11.213781 -10.796807 2.730391 0.7506018 -4.908799 2.3742344 7.7051506 4.924728 -3.1616185 0.04427153 4.182526 8.240302 3.233675 11.498774 -1.7790946 -1.5934576 -0.7712055 2.2156248 3.1139872 6.513921 5.336976 0.90448725 -6.374209 -0.55199015 3.1213408 3.6926544 -0.07905099 -6.9797735 1.687947 0.52347434 1.4234596 1.1035881 -3.4067297 1.0058166 5.1219983 -9.051688 3.1148565 -2.032373 -7.0449657 -3.6006935 7.656439 -3.05492 -2.9265082 8.097658 -6.0485115 5.2644944 -15.948627 2.982809 -4.541046 1.6614397 -6.6376534 5.8890986 0.34813634 1.2817045 -6.0369725 -5.04349 1.1685798 1.2311848 9.871279 -0.37314093 -4.3368907 -0.306303 -0.53650093 -2.1392722 1.8384538 -1.4436873 2.1749568 1.7942526 1.8052729 -2.0853608 -4.804725 7.8489637 8.177208 -0.6071189 -1.6066295 2.1561906 0.70175713 -3.5186403 8.2677965 -6.0524087 -5.946021 -5.3015103 2.1675196 -7.078197 -2.105928 -3.2898939 3.6404657 0.58916116 2.3212962 -4.573231 7.8328447 -3.6996324 -5.3467216 -2.554429 2.7956383 3.71108 0.6460848 8.803356 -4.2737045 -2.4758239 5.1045494 -4.273775 -6.652428 1.4645207 -1.5246012 -2.0692852 8.055285 3.9116125 1.4776847 -1.1570735 7.00239 4.650403 9.270996 0.48452675 5.9124284 -0.03700523 2.6549497 -6.6718397 5.4951925 0.40442914 4.662977 4.950192	N-oleoylglycine is a fatty acid derivative that is the 9Z-octadecenoyl derivative of glycine. It is believed to be an intermediate in oleamide biosynthesis. It has a role as a metabolite. It is a fatty amide and a N-acylglycine 18:1. It derives from an oleic acid. It is a conjugate acid of a N-oleoylglycinate.
129011088	3.9156206 7.806991 0.6357161 -2.60021 -2.6011806 -14.352817 -4.1260114 -0.4770996 5.929998 5.844929 6.2298384 -7.2574077 -5.212977 12.2760105 4.257202 0.22316939 10.060348 -3.6577432 -16.175508 10.14377 -7.75279 -11.071757 -8.412283 -6.0788546 -7.9007506 3.3406367 1.3465843 14.17 0.8949958 -4.3065763 1.4437395 0.89045846 3.3738337 8.313208 13.788641 -0.12034124 -1.0818942 6.5542145 -0.6229581 0.3975339 -9.800925 3.4477167 5.760662 -2.0799367 0.8910742 -2.9336739 4.504042 -1.674917 -2.2184556 12.032898 7.9936886 -3.707463 7.0927596 0.66118425 7.0524106 6.1616707 -3.4878302 5.695061 -4.163946 0.7264801 3.1919174 -6.406795 -3.8942697 7.2609773 -4.5893927 -1.5899391 2.544598 5.282459 0.537216 -4.401079 -1.703921 4.034851 -5.284576 0.59633106 2.1520348 -8.790116 -11.376453 12.958275 5.4113398 5.671456 -4.8063836 -8.050947 -3.3395405 5.212357 3.9344535 -6.9761987 4.8343687 -2.0865495 11.669505 -5.1828637 2.4591813 -5.163636 -4.3613296 3.2781134 -2.0508857 1.583797 2.5075192 1.7555013 -4.052069 -3.22394 5.0646553 -10.617338 -13.530507 -0.47807857 10.379094 4.668553 -6.223609 -6.6564517 -2.8346074 5.336663 -8.654357 3.048409 6.2901707 -1.2341832 13.682211 -10.21558 -0.5273424 1.1609541 8.763717 9.292933 6.955085 2.2560372 -8.196882 -5.373437 9.780222 -15.865393 13.498401 7.4040866 -9.993289 8.136453 1.7942291 3.0451634 -13.481419 6.9415436 17.022493 6.889728 6.565096 -0.8578602 11.087287 11.256305 -7.5498276 -0.91256285 2.3336558 6.390296 10.853406 -6.369398 -6.584449 8.961334 -8.429842 2.5728483 4.29148 -0.43869334 -10.734612 1.9831808 1.932232 2.2730532 12.635421 4.2554092 9.457603 -7.1417108 -13.324811 2.113128 -7.638611 -3.50352 -3.2401052 -5.2448473 20.0142 5.1554766 -6.7744293 -3.4434993 0.7454605 5.2883253 6.611859 -1.0714265 -2.0677354 -1.2337481 3.7861874 9.604292 -3.181989 3.6812575 -2.6315925 3.8098204 -12.087381 -1.5103837 4.950306 -4.098897 -0.93145907 -3.8809605 1.5758065 2.5402682 9.612886 5.3060913 4.993421 -0.56046236 -2.4392645 4.181829 5.9864016 -0.8415345 1.3456318 2.0364735 4.398151 -2.5677614 6.694011 10.595039 5.8151817 3.5894969 0.399832 0.9742022 2.3236008 8.57793 -0.689219 0.3990173 -6.4171753 -4.54285 2.369649 5.450136 -0.9858114 -2.809098 0.47474548 -2.4578273 4.4713993 -8.658245 -4.8496323 3.1921709 -1.3946759 -9.213086 -2.3182487 -0.74760485 1.5811257 2.5335157 0.30429164 3.0091674 4.968273 0.70820683 -1.3760059 2.8585413 5.240129 0.9918385 -4.3484793 -6.509608 -4.9326587 -6.125754 -6.091605 1.4119825 -0.036102265 -1.1087776 2.3144717 2.1432445 -2.6178796 -3.6139226 3.2142217 4.827061 -2.71775 5.5900736 1.2881547 9.084567 5.043736 -11.542332 -0.82962483 1.2252235 -7.784899 -1.7304857 -2.5206525 0.9237862 -7.2513494 -4.588621 2.0412447 0.3594205 7.4090724 1.8737462 0.050664485 -1.0451076 -0.7428007 9.509591 14.260222 2.4549708 0.7630388 -2.5336256 -0.21060932 -2.8102202 -8.659305 -7.9955335 -1.3089843 1.7330068 4.707152 -10.354367 -8.067501 -4.533502 12.785725 4.2079086 3.0579844 -3.160297 16.572117 -1.2048029 0.28023094 -13.292293 1.0398997 -5.812238 5.715064 6.283861	4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide).
1118	-1.4313698 0.36624938 -0.88957036 0.32259023 0.41012108 -3.9891372 -0.34613848 0.23763001 0.63344294 0.55881137 1.9401478 -2.0060437 -1.8195844 1.1384356 1.8425591 -1.1851646 -0.28135458 -0.9814784 -3.5699522 2.0089598 -2.6676717 -1.4102916 -0.19963144 -0.8434358 0.054062255 -0.6373886 -0.34899896 0.67975694 -2.0832858 -0.23561543 -1.1522064 0.33153677 0.16444242 2.6486678 0.5672135 1.6186064 -1.0150834 1.63073 -0.41848195 -0.84648347 -0.65572655 0.15143979 1.023755 1.4213512 -1.7060654 0.30573526 1.5794404 -0.6176049 -0.874087 2.8331082 -0.06814857 1.601333 1.9625721 0.9992789 -0.3391633 2.5398896 -2.3441157 1.4385931 -0.6531051 -1.2491643 1.3649613 -0.36556268 0.5821007 0.062132835 -2.6639655 0.5201696 0.5801383 0.5794463 0.39767426 0.6770066 1.1393987 -0.5155443 0.09154603 -0.24045753 -0.746505 -1.9068359 -1.9261456 2.2712393 2.020129 2.4474864 1.1323438 -1.3779415 -0.7552365 1.1692332 0.12098738 -0.8979956 -1.7078992 1.0214717 1.4577655 0.12406081 0.055197537 -0.9158246 -1.9573439 0.9478209 0.6027743 0.12377115 2.7299695 -1.0961117 -0.7686144 1.0361775 -1.950645 0.47438216 -2.3133612 0.8062815 0.93747604 -0.025272809 -1.6401873 -0.17760892 0.8002304 -0.027515532 -4.049437 0.28795767 1.3408788 -1.2043612 0.798227 -0.45216718 0.6038209 1.3686523 -0.82966316 3.214387 1.6099766 0.48870894 -2.1223588 -2.6082873 1.2205602 0.16550884 2.2268205 -0.64306957 -0.737561 0.9027653 0.38440657 -0.31277078 -0.14873366 1.8155665 0.98073286 -0.2185492 2.2443874 -1.4731972 1.087462 0.7636879 -1.7595013 -0.18547414 0.33108324 -0.54284126 3.3834636 -0.25611973 -2.210073 1.629799 -0.2207874 -0.19014946 2.0324905 -1.9203115 1.2350013 -1.1318623 -0.52439076 0.79120946 1.7749417 -0.7509869 1.1287823 -0.08963005 -0.2749388 0.014845567 -1.8686663 1.478048 0.4189464 -0.6480666 2.504506 -0.18961695 -1.4811645 -0.9964184 1.8987532 1.2180972 1.8291756 -0.16406703 -0.56185323 1.2191408 2.6354437 2.5280538 -0.45979172 -0.27421552 -1.0104314 2.1357465 -1.4789824 0.4643453 0.85593873 1.2334838 0.738441 0.037522633 1.0867811 0.093404084 1.8194941 1.9586396 1.895182 1.3628216 -0.24367571 -0.9303527 2.3523145 0.47165272 -0.72528565 -0.6641051 -1.1777164 -2.841831 2.6592157 2.0195346 0.5029405 1.1448605 -0.57162416 0.8492371 0.8358028 2.1987607 -1.2989213 0.33414182 -0.7814606 0.3913559 1.0741167 0.4765528 0.30351824 -0.7627758 -1.3344796 -1.0277495 -1.6402893 -0.25798583 -1.7202076 1.1811674 -0.072060786 -2.1936007 -0.20714767 1.8291247 0.9318073 0.7146692 0.1946866 2.3090694 -0.20468648 1.3484364 -0.560471 0.029630408 1.2398486 0.5023397 -2.508531 -0.7005589 -0.17426041 -0.77844155 -0.7192163 0.6797128 -0.5842172 0.39980868 1.8363756 -1.3464746 -0.91388494 -0.6924995 -0.10247724 1.6073796 0.4153384 0.73144144 -1.1955884 -0.21167687 0.6524171 -1.6147414 0.04552217 0.05371312 0.2492275 -0.92949355 1.208177 1.0393438 -0.28940332 -1.9392612 0.79374206 0.9063731 0.046333596 1.3746912 0.39762667 -0.86964047 -0.25400952 2.326755 2.567487 0.61568034 0.3228742 -1.2360722 1.6720247 -1.0203578 -1.6765594 -0.7554294 -0.34857708 1.9834814 3.607839 -2.569878 1.8497717 -0.29907468 2.9305692 1.089342 2.7407904 -2.564785 2.6332085 -1.0730608 -0.7485994 -1.4123893 -0.5018428 -0.06729022 2.7621326 0.842889	Sulfuric acid is a sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom. It has a role as a catalyst. It is a conjugate acid of a hydrogensulfate.
72193652	-3.712613 6.530403 0.902146 -3.7314124 0.059144694 -18.542547 -6.5821347 0.7987573 3.8917668 2.3995786 9.147883 -11.49574 -1.8978615 16.874172 11.3251705 -0.31203625 7.70115 -2.5969176 -24.265413 10.317888 -4.6374755 -12.093997 -1.034208 -10.005507 -2.5019746 0.279539 -0.5283193 12.639883 -1.7587086 -4.3361397 1.5556937 -1.6012645 6.282649 7.3040104 6.8388276 3.899147 -1.6427647 6.5591135 3.1052365 -3.0805767 -6.605514 5.0989895 -2.109276 -8.77829 2.9996514 -3.5180132 8.233592 -2.7889583 2.879709 16.8244 10.45963 -1.6743152 6.8434334 5.4100504 5.3916416 2.8787494 -8.7568035 -0.51379853 -4.9771028 -1.9565024 -3.2251048 -6.3355227 -3.5070624 5.706328 -2.826231 -2.1786375 3.3316827 2.3286257 -1.5869753 1.6164722 5.535804 1.4835505 -5.026832 4.165741 -3.28045 -6.2911277 -16.1191 17.29388 9.247976 9.102809 -2.6433036 -8.428272 -2.563813 1.1466752 3.9700081 -2.7168314 2.248936 -2.7099483 15.610188 -6.4724507 -2.248038 -8.894146 -0.20278482 1.0846554 3.0687585 -0.2200248 7.2548776 1.875301 -4.7131243 -1.1128881 5.164318 -9.404738 -14.24086 -3.8052824 8.464972 3.3715532 -0.9016114 -5.702306 4.6641426 0.18027508 -7.8761597 -0.09387012 -3.0112095 -1.8367541 15.971688 -8.755516 0.20490447 1.8226459 7.4859776 10.4886265 9.232125 0.64557534 -9.604804 -4.1099734 11.053648 -17.436428 11.457874 11.546559 -10.645907 5.434488 2.1816945 3.1266491 -14.741636 5.440513 21.590385 9.777462 0.12194006 -6.1122565 11.713478 14.353491 -7.8409758 -2.4879224 -2.3076594 6.0119786 21.454689 -13.556182 -4.6920877 6.065505 -11.494713 2.9832928 13.661901 -1.6219909 -20.336315 4.843503 -3.9993773 8.356193 14.280131 4.7854924 7.951885 -11.5835495 -11.806287 1.4641329 -4.3798037 -4.559131 12.732903 -4.822506 23.201889 8.794421 -6.4303927 -4.3758264 4.6338024 8.402826 10.97418 -2.8247807 2.0755906 -0.1486456 10.956112 7.147104 -6.9211864 2.3905137 0.33964807 -1.5313506 -14.982296 -4.0513024 5.4820223 -3.7706678 -5.5661893 0.49212977 -0.3821329 1.772434 7.67814 1.1380244 3.246512 3.1281912 -6.6320643 1.7604687 5.7733727 -2.571591 -0.90956706 -1.7662637 2.8506398 -9.452549 5.242046 7.2969785 1.1477258 -1.1835415 -3.6699479 -0.36006773 5.6877975 6.4429507 -1.5386467 5.700038 -3.2488248 -2.4006627 2.7450702 4.9388123 -2.2897274 5.3924756 2.779725 -5.725074 2.3150082 -8.826879 -7.103629 2.3289518 -8.073873 -5.273454 4.130989 -1.8418316 3.302335 -3.9603329 5.3443656 12.043845 3.782035 -2.6101186 -5.4112 0.66166645 2.0638394 1.6129177 -6.151722 -5.4539795 -0.3651512 -6.5844865 -5.0809655 -0.16336049 5.707857 -0.9793459 3.6615736 -3.7257516 -3.6088543 1.181229 1.033373 8.347065 1.992723 4.006988 -1.7985698 3.2630305 1.7348964 -12.4011 -0.7249921 -4.8960376 -3.9316492 -8.062099 -4.241382 4.215234 -8.057879 -0.774838 0.56702167 2.9004793 2.9329913 5.0975323 3.7487664 -4.163871 0.16467316 13.743958 16.134964 3.0836163 3.8748336 3.134506 6.654296 2.401387 -9.215139 -9.1637 -5.5508 6.8782806 10.612355 -8.737141 4.0716066 -3.823815 12.353119 2.9265046 2.9315915 -0.6015144 15.308935 -3.6287787 5.2926893 -10.615224 1.4797926 -5.61321 6.128397 6.5354414	Peonidin 3-O-(6-O-acetyl-beta-D-glucoside) is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a peonidin.
70680359	2.6691244 7.720954 2.6490066 -13.371385 0.66834795 -10.632935 -4.233767 7.7128415 -9.149764 4.9621577 9.414446 -14.435769 0.7133564 -3.231418 -2.4219828 -5.3827457 -2.8583868 5.662114 -16.10202 0.8456967 -10.962574 -7.1929326 -1.4565265 -19.415318 -5.707158 10.684872 3.4716756 13.442576 -8.701085 -8.177338 3.3801432 -8.343855 -3.238651 9.60385 12.541352 10.333093 -7.392901 18.026148 -5.733264 11.350883 -2.4769166 -13.8337755 -1.8295903 -3.1591322 -15.783042 -0.60569084 -3.3703332 5.992196 -1.5822587 12.121722 10.973248 6.3872156 8.629386 8.027016 7.6068854 -9.860027 4.261441 0.6789878 0.6617653 -6.517944 -3.4052505 -17.476995 5.4473076 18.9156 6.7240467 1.7788187 2.3171995 -0.9411226 2.791547 -4.1682577 -0.19748442 0.30928794 -8.646972 7.1707497 -4.8101974 1.327941 -3.8113801 8.540912 2.9353442 4.3633184 -12.171292 -1.6500795 0.87720346 11.548122 4.498751 -3.2977986 5.6077757 4.7398 20.342726 -7.8132606 2.958168 6.680251 6.6791625 -2.2766752 1.4008363 1.4977747 -0.089335166 1.8594054 4.1996083 11.733559 8.809452 6.6753554 -8.021626 -3.072966 -9.79207 5.6413684 -1.5540067 5.9966216 4.724675 12.9859915 -9.314482 3.9674625 -13.19247 -2.8932152 2.5980804 -3.1028914 -4.371418 8.173767 9.3310995 15.97544 17.10221 7.2338233 -10.145702 0.9287596 6.312674 -22.241606 12.363222 18.932762 -0.77808654 8.015056 19.0214 -8.529278 -7.775756 6.754495 10.91824 -5.9122086 4.5431213 3.1397965 21.994843 -1.8712579 -10.578259 0.75529265 2.3010175 9.321405 17.151861 -24.519526 -7.3254538 15.128124 -13.162316 0.83135927 3.5213892 -1.7284436 -12.117637 6.749579 -6.2211275 3.1493535 7.768125 15.473595 21.058119 -1.7281847 -14.062165 4.031928 -7.381325 -12.583657 10.860142 2.114618 10.933442 11.661236 -6.4811873 9.719948 3.0401285 16.399422 -2.220271 0.51379657 -5.220649 -2.5360873 21.880327 11.660247 -20.706257 -23.174713 2.2161617 1.8503437 -8.635251 3.719832 11.588053 7.244593 -3.0006049 0.84593153 9.531809 15.373403 5.241611 19.45902 -4.2916946 -3.5177608 0.47572646 2.6773612 2.7335193 9.935937 7.823267 1.7351313 -7.149964 -0.7860785 5.410276 5.594022 3.7337618 -11.042407 1.4136255 -0.17924383 2.9057093 0.788453 -3.1830776 -2.0132864 6.0479465 -12.595247 -1.0341976 0.59837055 -9.913193 -2.0675685 12.390896 -6.1591988 -5.0798163 8.685361 -6.326876 7.236355 -26.626713 3.2173347 -8.816739 1.9929975 -11.0307865 13.809922 0.7546644 3.406298 -8.529073 -6.575028 4.009028 -2.102352 14.760756 0.3233349 -7.9708033 -0.26209927 -2.4259508 -3.7648108 6.0605707 -4.703596 8.168531 6.4366674 0.50460136 -4.6809645 -7.540493 11.62989 10.077117 0.39445698 -1.2501327 6.2004237 1.7774559 -6.501855 10.011813 -9.450935 -9.284852 -3.4548447 3.392102 -8.42978 -2.0776334 -5.459174 8.04523 1.7175388 4.2132983 -6.7876177 12.554727 -6.188205 -5.9245105 -6.986345 -1.4796107 3.0278625 4.717356 16.296288 -4.536016 -3.813844 10.150116 -6.075033 -9.357723 0.8928816 -4.4435205 0.28144836 15.818351 6.089511 -0.22832127 -0.0012643039 11.060312 8.96069 12.713256 3.8070865 10.782538 -4.4897957 2.695137 -12.689408 5.5472517 -0.15295959 6.419398 6.63983	N-(2-hydroxyheptadecanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
11968881	-4.4439535 8.952983 3.0264678 -2.7875903 0.98766243 -25.28298 -3.7407267 2.6436436 11.79074 3.4607046 6.7377925 -13.740231 -9.023841 18.786392 11.928877 -1.9048687 10.657382 -7.36282 -32.971268 14.564717 -8.574358 -18.161888 -8.210731 -10.586178 -5.4088154 1.3968847 0.49292618 12.3607435 -1.2539494 -6.12243 1.3913157 -0.6088456 8.125414 10.246532 15.528645 3.8492002 -4.01953 10.241463 4.0045276 -2.394015 -10.6966095 3.5048037 -3.704215 -6.741662 1.6897986 -1.0904543 7.548194 1.4886892 2.316813 24.563473 11.371618 -2.0960145 10.21702 4.3865013 10.240949 2.9487753 -9.640021 2.816973 -5.5194764 -3.026588 -0.52670825 -8.747296 -2.2767892 4.556352 -5.0285573 -1.3023045 3.628538 5.744347 -3.5494971 -1.8135058 4.5679255 1.5518223 -6.993111 5.1947985 -2.2689059 -10.175199 -19.344326 21.014156 6.904382 8.760439 -4.501137 -11.604447 -3.8076859 1.4916385 5.091881 -1.7882912 6.712068 -0.21815822 15.554543 -8.344586 -1.9588058 -8.725722 -1.6294695 1.1231779 2.6989586 -3.970964 8.739985 3.5995271 -5.143808 -1.7334144 6.7602477 -8.3697195 -18.690878 -1.7716112 13.939608 5.646302 -0.2183721 -1.713414 4.633425 0.5593833 -10.619978 4.241392 2.1785085 -2.648886 20.14252 -12.601649 -3.9208407 1.5552322 12.033416 14.393313 13.4211445 3.0453415 -16.252213 -6.2509065 12.130928 -22.170774 16.891357 11.485564 -16.908548 7.9557414 1.5081054 4.886576 -16.385702 11.878558 29.038605 10.827704 3.0865102 -7.9360223 15.342694 19.419762 -10.919363 -2.3892922 1.9523525 9.109163 29.037655 -11.55117 -8.269987 12.793666 -15.935561 2.738687 17.883713 -0.6164644 -22.793848 5.180172 -5.509168 9.229263 20.991344 8.837158 15.07506 -12.059833 -16.418182 2.0336032 -8.158779 -4.874821 15.404331 -5.1150904 34.611504 9.80043 -8.5342655 -4.3760877 6.1424794 11.092279 13.612685 -6.358853 -0.63268113 1.1342393 13.871457 9.583498 -6.20052 3.6172054 -5.678296 -0.9348351 -17.8997 -3.8534675 4.930563 -6.1015506 -1.949063 -3.476475 1.243365 -0.16515571 11.345782 2.853352 2.6514149 7.031739 -7.625876 5.9768624 4.884693 -0.9862478 -1.011916 -1.3079714 3.0730362 -9.411322 7.217407 13.255496 3.0968237 -1.4396082 -5.376252 -1.534395 4.155147 8.527988 -1.0323142 4.48878 -7.1667624 -3.0312726 0.034313858 7.5450473 -2.984578 5.7056866 2.834676 -10.566784 -0.22449827 -10.314493 -5.6887465 5.5528426 -8.001138 -10.461742 0.9467307 -1.4854456 7.3144236 -3.3232 4.440746 10.697792 5.58295 -0.11023107 -8.296482 -1.0152178 7.5701885 0.75731266 -11.375261 -7.339805 -2.6131787 -9.702537 -6.640872 -0.8681321 9.93829 0.7295061 4.562626 -6.3257766 -4.5395665 0.65093476 3.5396037 9.02954 -1.5627466 4.9459286 2.3978076 6.8489676 2.7500403 -19.065742 -3.6469908 -3.6495776 -7.2097764 -10.585014 -2.194353 5.3268266 -6.8471074 -3.4307008 5.5410094 3.6058376 7.696468 4.4764533 5.9447827 -2.0170467 -0.5983225 12.439985 22.786987 11.55579 4.3613772 -0.7142763 8.052665 3.059502 -7.88952 -10.677626 -4.446528 5.3280234 13.9445 -12.82151 -1.7544997 -4.350518 18.360718 5.894468 2.674825 -3.1063979 22.2874 -2.7347565 6.782104 -15.697991 1.529042 -5.5964236 9.213907 7.012635	Quercetin 7,4'-di-O-beta-D-glucoside is a quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 7 and 4'. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of flavonols, a monosaccharide derivative, a polyphenol, a quercetin O-glucoside and a trihydroxyflavone.
71768134	6.138455 11.87401 -0.35380715 -0.92477095 -0.49811408 -13.180491 1.4235959 7.7880116 11.42664 4.1131015 8.401061 -7.3996572 -4.6652775 14.610487 2.6995506 -2.5386813 7.273105 -1.2394085 -22.408068 10.826592 -9.247514 -14.967949 -11.696475 -2.2423217 -10.051504 1.6020563 -1.3114629 11.397761 -1.6803222 -9.836926 0.91516244 -1.8556657 1.7334547 9.499528 15.919402 1.9953218 0.4440207 9.441096 -5.07562 -3.7452362 -7.564698 5.802411 2.3267043 -6.861182 -6.187834 1.7413942 3.8224032 0.5422796 0.80414796 4.9692163 12.305011 -7.9463344 7.780228 4.078073 9.872373 -2.6009614 -3.7239676 -0.32113856 -10.057233 -2.1496434 4.518096 -2.6135416 1.9026406 9.869854 -4.568758 -1.3075017 3.150136 5.896166 4.5135484 -5.4719763 -0.18658078 3.5976384 -12.723556 3.144866 0.813027 -2.1690056 -13.801844 9.071741 5.4364586 6.2398343 -6.2062364 -7.6996984 0.40875655 3.7421353 -1.951579 -3.370556 11.17069 2.3586144 9.071254 -5.961964 -2.0584831 2.233842 1.1063528 0.6428856 -7.804277 3.7497547 9.01406 0.049390763 3.1758687 -3.5310783 5.405581 -1.8166223 -12.2343025 -0.9225636 6.8578787 1.1196338 1.2149513 -7.284669 0.4271829 11.324205 -10.384584 -0.5255742 0.9197379 -0.7038682 15.060233 -3.4002297 -0.32118443 -2.6490166 10.090015 5.8809805 10.680348 1.1508492 -16.58448 -2.8642182 9.064824 -18.026493 16.703972 7.4067287 -3.0888464 11.299921 4.381342 1.95263 -16.398628 12.41431 19.533821 3.4278116 12.507788 1.0725652 13.171812 15.352058 -0.3623905 -3.2222261 -1.6480496 5.5102787 17.478992 -5.924783 -3.8748472 18.301132 -11.309784 0.47566658 7.554584 5.3795376 -19.127071 -2.2403193 -0.5327095 3.2143586 14.284611 10.854939 10.126759 -6.764805 -9.872946 0.9676349 -16.781841 -1.5002854 2.1419842 -8.006287 20.69577 8.233233 -14.580995 -3.166494 7.254301 9.347963 7.510883 -4.976096 -2.6818404 -4.4975286 12.835151 8.678767 6.2165375 3.5263393 -5.7651896 3.040553 -6.3913813 -0.8611858 3.2396522 -4.703976 -1.5475398 -1.3275368 2.0075605 -2.481934 7.1164794 8.485302 1.3122368 -0.26324803 -3.1110826 4.136175 2.07934 -4.51662 -3.6868432 2.8633666 -3.5024383 -4.55898 6.156248 11.846391 7.55112 5.0041175 1.3192817 -3.3263824 5.1787114 9.51165 3.3288002 -0.48023018 -6.243084 1.3624923 -3.8639092 4.0925736 1.7743459 4.4081955 3.8616025 -2.8166237 -3.3710775 -8.586183 -3.64243 3.4566963 -6.666418 -10.81157 -5.181562 -3.2842555 2.3633723 -1.9545133 0.6747249 6.827952 1.9031161 0.63983583 -3.114136 -1.3520279 9.168876 -1.9660935 -5.725428 -6.0841465 1.5847995 -4.5749154 -5.4900827 -2.8901577 6.0593576 -1.6162398 2.5740805 -0.65719295 -1.8491817 -2.94777 4.795855 4.563753 0.67308855 2.739172 2.1809163 8.486078 0.3778029 -13.262372 -2.8070385 0.8582207 -4.485526 -1.1912675 -2.9066453 -0.7047016 0.7499436 -4.1557865 2.5654688 0.14491896 4.369152 -1.358112 3.3049755 2.1697764 3.747406 -3.3131802 13.47176 5.0755396 3.2341673 -7.37618 0.9538853 2.7677135 0.6440872 -8.752 -6.6007752 2.9093542 5.7959847 -10.527647 -5.1473494 -5.0609903 8.3319845 0.9266802 2.1585462 -5.888949 15.882767 -5.487872 0.46010435 -11.440478 -5.267783 0.47467083 2.73027 6.7619605	DTDP-beta-L-4-epi-vancosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-4-epi-vancosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-beta-L-4-epi-vancosamine.
122164834	7.5686936 6.996611 1.0400769 -2.6594489 -3.647685 -13.60606 -3.25931 -0.8044354 7.348042 8.912923 5.9656963 -6.1759553 -6.41893 10.378677 2.6360638 0.042276084 11.991308 -5.3309107 -15.301064 10.24997 -8.833342 -12.48831 -12.10625 -2.767992 -12.441449 3.7411566 2.1804361 15.633049 0.8467783 -6.394446 1.5864697 2.9450257 0.03673116 8.948519 17.757584 -1.825264 -2.4870822 7.3585005 -2.2193952 1.0557106 -11.302334 3.7325473 10.157451 0.9760771 -0.75798035 -1.2388915 2.7551963 -0.104921915 -3.8156269 12.477748 8.044338 -5.9018884 8.361807 -1.7883843 8.745336 7.7266684 -1.5339689 10.181279 -3.7756479 0.7328335 8.188194 -8.628443 -3.1980069 11.520799 -6.6386585 -2.494035 3.0951955 5.7212906 2.6339343 -7.4667697 -5.269539 4.4662223 -7.858877 0.6973208 4.0068936 -9.115008 -9.65509 12.714838 3.028047 4.620623 -7.03956 -6.2861376 -3.4393327 8.449998 4.365984 -8.425873 7.3134265 -2.5503001 12.046687 -5.733726 5.09416 -2.563139 -5.5241942 4.3264604 -4.048251 2.2853906 1.3246899 1.30892 -3.2547956 -4.0716944 4.841324 -10.3554325 -13.091427 1.3268087 10.755416 6.2427874 -8.560105 -8.487371 -6.182724 9.056121 -10.913029 5.8425393 9.93402 -0.62246853 13.596847 -10.432925 -1.3418804 1.155325 10.045573 9.395523 6.8151894 3.450561 -8.008648 -5.358055 8.887265 -17.243052 15.053186 6.2047505 -10.065762 9.716419 1.7984444 3.0091712 -13.218838 8.323862 15.611417 4.703158 9.638329 2.038949 12.363033 11.791676 -7.910037 0.49431586 3.1704228 5.744777 8.129608 -4.990015 -8.691977 12.187922 -7.94112 1.4811621 0.17325492 1.6154549 -6.567491 1.5343245 5.2089295 0.6850042 12.439613 6.2860813 12.414449 -5.471905 -15.130482 1.988883 -9.304386 -3.0553374 -9.828963 -4.808645 20.33169 4.689368 -8.616165 -3.114126 1.733211 6.6014934 4.1927648 0.5473118 -3.713045 -1.4055201 2.7424161 12.004043 -1.8415656 3.5111177 -6.7375493 7.0146017 -11.095857 -0.040216804 4.64389 -2.834678 0.9628893 -6.0839176 3.1401262 2.2301116 10.520886 8.530732 5.691155 -2.9696865 1.8033688 5.7356 6.552791 0.4471354 2.5483794 4.1732454 4.6294975 1.9701318 7.5696096 12.006581 6.996815 6.066816 2.2681935 1.528751 1.0421593 10.004675 0.3052014 -3.1362984 -9.137259 -6.3584347 0.90827507 6.0707626 0.5408686 -5.9430113 -0.69383556 -0.90214753 4.7983937 -7.6203804 -3.6431613 3.6952713 1.6686188 -11.513618 -7.3778353 0.85279727 1.5419456 7.4263487 -1.7354629 -0.5399238 5.818033 1.8030274 0.5374335 4.531716 8.012515 0.9414249 -4.7479286 -9.078639 -7.017023 -3.552703 -5.124808 1.9377658 -2.1027448 -0.21711771 0.022795722 3.4952657 -3.3029132 -6.735196 3.83504 1.6316937 -4.9739947 5.7290444 3.1183157 12.718953 5.3534675 -11.380717 -1.0076791 3.7239761 -9.031315 0.7918173 -2.6492739 -0.603455 -5.3352413 -5.829043 3.4138474 -1.1567819 9.941227 -0.19750726 -2.4633088 -0.64195085 -2.165101 6.3562427 13.473437 4.402223 -1.7758396 -6.632089 -1.042015 -4.439826 -6.423441 -6.7595696 2.116175 -0.46030614 2.3801017 -11.37649 -14.004927 -4.863231 13.693815 5.0866613 3.8885841 -4.8622985 17.495993 -0.023477957 -2.0131495 -15.666709 0.003338486 -5.6221256 5.5411854 6.0592856	5alpha-androstane-3alpha,17beta-diol 17-glucosiduronate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid.
86290197	4.0101423 5.1618643 3.1594596 -11.951389 2.758202 -7.7184005 -4.025573 9.572282 -8.933543 4.8189063 8.249745 -13.881218 1.7987914 -6.279837 -4.249882 -7.8830433 -3.077132 8.3447895 -12.106249 -1.6622385 -9.5478945 -5.5013847 0.6907559 -20.629883 -2.7785738 12.232261 1.1102018 12.676321 -9.31079 -9.008888 0.5212225 -8.9274845 -1.3263206 9.427236 9.7176285 8.447215 -8.107419 21.679815 -3.135381 13.492524 -4.935681 -14.692507 -0.24223137 -3.964486 -16.56784 -0.38929126 -4.7610707 5.1610203 -1.5220872 10.04064 11.305017 5.6136365 8.685478 9.463602 7.795405 -11.112833 3.8408341 -3.8891416 0.3554124 -3.779388 -3.3700423 -16.902533 1.6223493 18.964983 9.721729 1.608808 -1.1825244 -2.593156 6.2515607 -3.1237836 -0.30739743 -2.1578245 -7.9177704 9.231598 -4.6849837 0.139851 -1.23551 8.257217 1.4878286 2.1667023 -10.840055 -4.0395226 0.037820943 10.069514 3.9104252 -0.55535245 5.429736 6.100442 17.152386 -8.554254 4.192876 11.311889 8.017154 -1.5595186 0.73380136 -1.6083909 2.88314 -1.0360254 8.475621 11.220559 8.557533 7.3728437 -7.900442 -1.7473283 -15.267118 8.638571 2.9306653 1.2465937 4.9887953 15.092779 -7.2884603 8.989671 -12.68158 -2.0018225 1.7830588 -0.9083564 -0.8966007 5.2881203 9.73587 14.028155 18.378395 5.348257 -10.733326 -1.8041526 4.701366 -21.648787 11.095643 16.833199 3.0036616 8.688299 18.62199 -11.261065 -6.649133 6.8141017 10.1364975 -3.6922886 7.3636856 5.0577745 21.43409 -1.5552571 -10.878923 1.7984809 0.29667565 8.344328 16.617332 -22.979355 -7.3565807 16.003754 -11.367416 3.1016405 4.5204372 0.2352688 -10.775189 3.866293 -8.208136 5.1129766 10.114072 15.808638 22.20946 -0.43595344 -16.388205 3.6093392 -8.799577 -12.508489 11.04549 0.2255671 8.961208 14.499461 -8.171031 11.839084 6.5426164 13.538494 -3.3434937 2.593778 -3.8101277 -2.1139984 20.713873 8.279989 -19.252691 -21.991966 4.0343466 2.131102 -7.3635197 3.2299795 11.163378 7.1084075 -4.5612655 2.2498953 8.667087 15.036853 4.3426332 21.144617 -5.0215263 -0.7218274 -2.9336627 1.535205 1.9414271 11.510081 7.7570076 2.0264719 -12.324106 -1.6385462 5.722379 6.9042983 2.549733 -12.3850155 2.3031561 1.4300804 0.65003556 2.7480476 -7.8672185 -1.8200635 7.894108 -14.587114 0.99023515 -2.1349986 -12.410966 -3.965878 13.750313 -4.9273458 -5.438007 9.180267 -9.23988 7.871736 -29.03881 3.6225119 -7.1728005 0.94336027 -11.676523 11.150818 0.24186665 3.2171917 -10.145652 -8.671936 2.7828035 1.7781187 19.16922 0.12670629 -6.0379915 3.0110846 -0.8221767 -4.509444 4.7691507 -3.897532 5.290217 4.029849 4.817921 -3.3389542 -7.1242743 10.628756 10.175194 -1.9491115 -3.066305 3.066147 2.0308602 -3.77085 10.32008 -11.166313 -10.247034 -7.2229347 3.3633912 -9.357272 0.06557034 -6.654234 9.516807 0.7734834 -0.06638038 -10.529601 12.370423 -5.2372847 -8.754556 -6.4051995 4.719227 5.66723 1.5675565 16.214369 -5.771187 -6.9147015 10.024016 -7.205885 -9.094467 -1.951657 -4.8823357 -4.8145924 13.325593 6.8398275 2.9681656 -3.0961027 9.324142 7.369884 14.862557 5.271283 9.366874 -0.782483 4.9553723 -13.4497 9.163936 -0.7844572 7.242478 8.9947	10-PAHSA is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 10-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 10-PAHSA(1-).
65249	-1.5527909 1.9911188 0.49157757 -3.3445358 -1.4686759 -4.300711 0.56258136 0.85762113 -0.30939123 0.62572294 1.8944752 -2.3172786 -0.7025228 -1.1322811 -0.35019085 -1.0798038 0.29712787 -1.2965673 -3.9625382 2.1030126 -2.0881066 -3.2854776 -1.8003693 -2.5072997 -1.0576038 -0.2749371 2.0116298 1.1323168 -0.6830433 -3.1084523 0.53408307 -1.9601395 0.4286396 2.43152 1.8362613 2.7376716 -0.7836094 2.292715 1.1786451 2.7713506 -0.7425567 0.99559474 -0.5917816 -0.7436149 -2.7909918 0.27847025 -0.13322659 2.2738392 -1.149886 4.132637 2.401592 0.60120416 0.8226524 2.0010197 3.0538573 0.019467846 1.0903853 1.7762575 -0.12977928 -1.2059134 0.58089215 -1.5576231 2.9227014 2.0600417 -3.5148056 2.3476677 2.8103065 0.9382719 0.37769508 0.5453641 0.74387556 2.1455967 -3.1111858 -0.2255371 -1.9450681 -0.91180944 -3.0203986 0.37344837 0.30185628 1.5709152 -3.8474946 -2.2871726 -1.3377553 2.3224087 2.657714 -2.0270946 0.06524658 1.9127355 2.8055162 0.5336029 -0.30172825 -0.097495 -0.4601693 2.7114873 -0.16448301 0.783257 1.2673082 -0.15716341 -1.8133101 -0.30862087 1.6835365 0.103403874 -2.5812194 -2.2720947 -0.33345443 -1.3420049 -2.4750946 0.90384555 -0.008574307 1.970488 -2.3044212 -1.3859729 -1.9546851 -0.17528075 1.1696321 -1.9619725 0.050879978 2.9210756 1.1323009 2.757362 0.7655144 0.75261384 -1.8715389 -1.0431912 1.4942675 -2.3919318 4.519592 4.406708 -1.4428884 1.4129362 2.3255095 2.05309 -3.9057178 3.7960978 3.5637767 0.08131926 -0.9291943 -0.3812685 7.4322004 1.1192191 -1.3211836 -0.8030164 0.6089471 2.9393687 5.108157 -5.2648077 -1.4375418 3.0150468 -2.5406654 0.48790282 0.6169513 -0.1352622 -3.210665 1.563163 0.5228963 0.07211371 3.9968705 1.8251379 4.3204913 -1.2618704 -4.7812057 -0.06206722 -1.6631819 -2.2289226 0.64798903 -2.3783958 5.342929 1.8375612 -3.056177 1.0469344 0.69103616 2.7276816 1.9182386 0.5000192 -0.8445663 -1.0636472 6.207264 5.570071 -3.5574205 -4.0265613 1.0406258 -1.5355599 -3.1303508 2.3631895 1.7428774 1.1178548 -0.93774307 0.5415766 1.5228758 1.3672383 3.353161 2.6914687 1.6221071 -1.3338726 -0.38306016 0.7569722 1.995917 1.2408314 0.9498895 -0.44204196 -2.0436893 -0.81910515 0.8571466 3.0403695 -0.5723797 -0.9263725 1.8464966 0.8519771 1.2263244 2.1124978 0.5408248 0.101252645 -0.10038326 -0.8483033 1.3535765 1.6655711 -2.9170094 -0.4565403 2.673712 0.13032405 -0.14377448 2.2450824 -2.3971124 2.6932328 -3.1726067 0.20995998 -1.3601583 2.6618085 -2.1796346 1.9823475 0.2503435 0.90658 -3.0264618 -0.8711747 0.74537826 0.8436951 1.1512973 0.30173767 -2.7209392 -0.2965011 1.3121114 0.562757 -0.15427536 -0.86332774 1.4972031 -1.6179292 -0.50305575 -0.4808405 -1.8791633 0.81217426 3.1016343 1.6005636 -0.36353663 1.4599029 -0.552967 -1.0618193 2.5845358 -1.8919166 0.63654494 0.08127394 -0.08052711 -3.0589046 -0.087871745 -0.17461391 -0.11957393 0.17263706 1.7201669 1.4283023 2.7571359 -2.4260008 -0.5885036 0.47433534 1.1603864 2.5064855 3.1531162 1.0334696 -1.0426147 -0.5632086 -0.3805561 0.26143172 -2.7733934 1.1008923 1.1234142 0.63570917 3.1557865 -1.5197393 0.34090674 0.5435381 2.4567277 0.16767888 4.6939425 -2.0970526 3.3693705 -2.0780275 -0.7798264 -3.9044065 -0.651546 -0.7297636 3.267528 1.3072131	N-acetyl-L-serine is an N-acetyl-L-amino acid in which the amino acid specified is L-serine. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is an acetyl-L-serine and a N-acetyl-L-amino acid.
121596232	-0.1490606 5.0883055 -2.8071172 -3.908717 -0.84066534 -4.2046704 -7.987081 3.1177385 -2.195403 0.1860325 6.307908 -7.328274 0.76131344 9.173655 1.1161485 -2.6595883 3.1722867 0.9400271 -9.348696 4.649972 -4.463873 -3.0527048 -0.44027004 -6.355322 0.77261347 -0.8997736 -0.8933352 6.268414 -3.0501428 -5.434433 -1.2369487 -3.0368776 3.1819582 4.907118 0.898527 6.1791162 2.6158004 1.7049071 0.56311065 1.3624477 -2.5087175 0.9619599 1.9594967 -4.869461 -1.5348942 -0.4786299 6.83073 -4.878791 -0.09642109 1.7874367 7.641417 0.29299974 3.4742153 4.8715463 -1.3278193 -0.40803683 -2.4771261 -6.3250966 -4.821075 -0.2843758 -0.5087411 -1.6041477 -1.761899 2.056177 -0.8822939 2.1672432 0.49434394 2.0846028 -1.9949162 3.3174336 2.9196332 0.5643674 -1.3908057 -1.9220072 -3.2487688 -1.451771 -3.082286 5.1150336 7.1685762 6.743065 1.1276568 -4.7677417 1.4560933 1.3816469 -0.7501803 -1.2414386 0.21191296 0.72322595 7.697126 -3.5680656 -2.9677322 -4.216205 0.61415994 0.63309026 0.040110454 3.6061413 0.5427079 0.7951668 -5.1169524 1.4432795 -0.7307315 -5.106004 -5.6756496 -1.4849982 1.0028224 0.37687472 0.92873955 -2.7897325 -0.19756931 3.0273318 -2.0686836 -3.1696424 -4.185993 -3.5292141 5.7108045 -2.425911 3.0402706 1.7520342 1.8112915 5.014149 2.7933998 -3.64307 -4.0448694 -1.379877 4.658176 -4.3298817 5.9039044 5.0739794 0.7750286 1.6167297 5.858088 0.29180524 -8.706085 3.2296865 7.690453 3.9488695 0.3424103 -1.4710842 4.475787 5.782676 -0.4875381 -1.1273477 -2.262441 2.4293377 8.4334 -6.704357 -2.407819 3.967584 -3.271816 0.020558521 5.655333 -3.028882 -9.987719 0.36845815 -1.0278708 -1.2375757 4.2956614 0.98450917 0.096212365 -5.305307 -2.5305738 -0.1763385 -5.4452343 -2.4488099 5.8735394 -5.765578 9.85182 4.1399546 -3.8345025 -0.8436619 0.1785487 0.621831 6.52752 -1.2637587 2.045538 -2.34367 4.287404 1.1259387 -2.301893 0.4242313 6.214885 0.18310997 -4.7551174 -1.6155949 2.152826 -1.5282676 -6.8434978 4.8066587 -1.3094534 0.9358497 7.4594765 0.30874106 -0.574683 -1.1158764 -4.614158 -2.096272 0.84187245 -2.4108272 -1.1516951 -1.6002434 0.7836851 -7.3347406 -0.66459703 1.8961097 -0.5134388 2.3398988 1.208015 -2.9934247 5.8235393 2.3974886 -1.8615496 5.7762475 3.6063385 3.3679879 5.1794405 1.0036728 -2.7747142 2.1824982 -1.6057152 -1.7570028 2.3337574 -7.26625 -7.0958743 -2.0028458 -6.5491595 0.66395783 6.217841 -5.5281963 1.3046641 -4.3478456 2.4400816 8.21914 2.0801985 -3.0150943 -1.2928334 -0.77397394 -0.34325007 0.2506104 0.43638533 0.50433725 0.6822599 -6.166376 -3.9943907 1.0962999 -0.24254197 -3.0407658 6.5752254 2.4112792 -4.5989475 1.1040899 3.0121448 5.0210304 4.8617253 -1.7158643 -4.7255554 -1.6834093 4.0798 -1.968912 1.2406843 -7.758271 0.59730047 -2.0366542 -5.325461 3.173953 -6.214945 0.01013355 -1.6348108 0.75063217 0.8474788 3.3360448 3.5206013 -2.3152795 1.8353145 8.185181 7.924765 -4.000281 3.5594645 4.4404545 -0.7617218 -1.0912701 -6.720509 -4.640754 -3.6799252 5.383534 2.594059 -0.3633489 3.0974097 -0.5888268 2.6299784 -0.020602506 2.491442 2.6832821 5.5967236 -4.976444 3.5309455 -3.5111234 0.93083656 2.218546 0.4745653 3.7754757	Karetazan(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of karetazan. It is a conjugate base of a karetazan.
70697930	6.4379797 6.0477605 -3.8133194 -4.351698 -4.900306 -1.2466674 -4.8646574 3.07858 1.2350936 11.53483 6.1095657 -10.160923 -1.9495165 13.633066 2.9795792 -1.7471622 16.789661 -4.3261886 -10.353812 3.3098664 -4.046575 -14.204955 -10.186574 -3.3144503 -9.173863 5.4830074 1.5282705 19.16661 -0.69485533 -8.133643 0.24988991 1.2763325 -2.058758 7.6670914 11.570769 -0.7949892 -3.3034675 7.6106057 -5.3507724 0.5857758 -5.751237 2.5688124 14.93526 -5.0139275 -5.479673 -3.6588483 0.6036953 -1.3330258 -0.8456549 7.016866 6.539648 -6.3600354 7.443583 2.8182611 5.365631 9.695529 -0.0445651 7.445317 -0.21275777 -0.73211807 9.216809 -8.287767 -3.3530028 14.409701 -3.5776072 -3.1926033 3.4829545 5.6272426 4.638154 -4.620095 -2.7928839 4.089644 -10.630494 -2.0996141 4.656274 -5.908952 -3.3196287 9.48141 5.9953194 5.214311 -5.4579306 -2.7585065 -0.79594845 9.935441 3.6317225 -4.4532824 5.0755773 -4.4764714 13.218617 -5.9242105 1.8989209 2.8120213 -0.60331696 3.1051426 -2.0129197 3.58749 2.2375443 2.2606275 -5.070604 -2.2402575 4.5623717 -12.626744 -10.5111685 0.35683793 3.901352 6.181069 -7.6702924 -9.457177 -1.2423865 11.732767 -8.334485 5.4583435 -0.757226 -0.84853566 4.9279704 -7.1883855 1.589215 -3.5361001 6.945299 11.9499235 4.2879753 3.7256458 -2.8362176 -3.0961897 6.985453 -14.564065 10.149794 2.1361873 -4.73392 10.765736 4.4140263 -1.2440902 -12.354166 3.1915784 12.210463 4.622068 3.9997597 6.4779754 16.204718 9.941544 -9.099697 -1.7498631 -0.66401136 7.872212 4.0709844 -13.175757 -6.9650617 6.684232 -10.915277 1.6686275 -6.3748846 -2.4834936 -12.258521 4.1150746 6.012594 -1.9274741 7.650699 11.022118 11.345191 -7.359183 -8.707976 4.386207 -5.6204734 -8.53762 -11.1210985 0.18811393 9.204295 4.6774445 -7.1464915 -1.9351599 -0.24859676 6.416357 0.8660327 2.4057794 -3.6958444 -6.105772 0.9872084 9.993613 -1.7386507 0.57605034 -0.24012208 5.463555 -6.841722 -1.9642977 9.295973 -0.5848755 -10.924024 2.170277 4.9860697 4.736156 11.047878 9.201753 3.206515 -5.8870425 1.8381335 0.88022655 8.017731 0.27041906 4.167639 4.135667 -0.303658 -1.6200061 7.3193974 11.217932 -1.4116495 -0.93890077 5.421071 -0.96015614 4.3237786 7.19864 0.1581035 3.8162146 -5.14903 -11.41465 4.2955217 0.60619164 -2.3310087 -4.762826 4.686892 0.91461945 6.04299 -0.93971825 -7.301195 4.0894675 -6.4659486 -6.6620073 -4.146101 3.1984727 -0.9323459 6.543514 -0.53113955 0.9336785 3.3710024 -9.609117 2.5037525 4.9759364 9.299151 -2.1416306 -2.1651552 -11.986896 -3.3874521 2.2257915 -5.426514 1.137795 -6.60761 -3.2900643 -0.13290119 5.202339 -3.0864253 -4.6132555 3.5984945 4.4086514 -5.926054 3.179149 1.9299058 10.178325 10.402864 -7.0822353 0.61701274 -2.4457533 -8.311209 -2.0722344 -6.8719196 -2.53521 -6.5694246 -1.5819259 3.9241114 -2.2244098 4.766206 -5.2720366 -5.132098 0.51362646 -0.9934376 9.781368 5.1759057 -3.179305 -2.7908607 2.5657756 -1.7086816 -7.427837 -14.463997 -2.715422 -1.0919603 -1.4916371 0.115286976 -8.5202675 -12.451488 -1.6326687 12.262629 4.1508293 5.9305406 -2.1387463 16.108171 5.8517137 -5.319899 -16.542788 5.536598 -1.844594 2.7337198 9.995982	Lansiolic acid is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite. It is a hydroxy monocarboxylic acid and a triterpenoid.
49852338	1.3383795 9.657079 -1.7813566 -11.998204 -2.65638 -12.841389 -7.711768 7.5592847 -7.986906 7.4232283 10.328348 -12.861144 0.09874206 0.08075386 -1.5468242 -6.514268 4.621188 3.0918193 -14.094778 7.393634 -11.748325 -8.719357 -7.877232 -14.755124 -6.206416 4.4386516 2.7563038 15.386791 -5.711019 -12.387834 1.6378151 -6.4921875 0.05651942 12.723098 10.575919 6.4947586 -4.2175765 11.840786 -0.6429505 9.098905 -7.577103 -3.2550998 2.3519483 -3.135682 -10.942053 -2.6502328 4.8434544 -1.4938449 -6.082897 9.01105 14.331907 -0.18855953 7.4391203 8.101621 5.9957495 -1.8940415 1.8813386 -1.4709694 -5.6957517 -2.2030199 0.7302483 -9.150398 2.2914782 11.027727 -3.8227913 5.200377 6.023135 4.5058846 3.2727814 1.1057574 -1.5020317 6.034514 -11.668426 1.7369653 -5.3172913 -5.6090984 -9.421233 11.014055 9.72221 11.783637 -12.360128 -9.919042 -3.3827157 9.823118 6.998501 -6.991471 4.3119087 4.179855 20.540878 -6.5422626 -1.4322786 1.968532 -2.1012244 6.247364 -7.1987567 5.420361 1.9745505 -3.0896194 -2.08946 3.1173728 4.122664 -6.1276484 -13.406767 -7.180729 1.2377927 0.6775633 -3.9550564 -7.593517 -1.3106822 14.302027 -9.680348 -2.592375 -11.078878 1.0162003 10.292517 -4.689942 0.94774425 4.9050508 6.772083 12.489738 9.578546 -0.65168065 -10.332247 -2.8947296 12.071223 -20.227058 20.85106 16.326262 1.0987314 9.050608 16.06333 -1.9652997 -17.469074 13.636288 15.83569 1.3354701 3.8173072 -1.450182 18.202606 6.0917 -5.481955 -1.8782225 -1.8297832 10.248426 15.174118 -16.833954 -5.3130856 15.07736 -11.015508 1.1131022 6.8522296 -2.5681727 -15.19327 3.6276455 -3.2758102 -2.5085814 13.5447035 6.6213784 14.626257 -9.074603 -17.758045 0.08967822 -14.011928 -9.213822 5.5026374 -10.998138 22.584293 13.808657 -11.0762205 0.8783558 -0.011586204 6.00875 7.2832456 1.9846982 -0.5633102 -8.25331 14.668453 14.090459 -16.023287 -11.089634 8.962809 -0.14577007 -12.665285 2.634805 8.045743 1.7505447 -7.6175666 7.7798815 3.144484 9.290792 14.105917 12.019507 3.3738496 -3.3940842 -8.905785 -1.846385 8.128912 4.3702626 2.8581502 1.9979964 -6.014604 -9.486081 5.6418443 13.442205 1.868152 -2.004131 7.611918 2.7762768 4.688956 9.702441 -0.2639299 2.0192592 5.5477653 -4.478343 7.8069506 2.974094 -9.358238 -4.359775 4.3701663 0.29539815 4.8666368 -2.8851738 -11.197736 1.9882762 -19.878143 -1.2664123 1.9998658 0.022559121 -8.391614 3.262639 0.7959142 5.5099874 -5.417705 -5.658728 4.8986425 6.4797835 6.4822 0.39122677 -1.222659 -0.98527354 1.7903521 -6.035525 -6.5640154 -2.5691388 0.5438138 -5.473843 5.6692677 1.4239113 -10.713005 3.7066026 14.386422 5.209947 2.6507006 2.763198 -5.6682196 1.4506872 12.3860445 -11.414055 -0.0065581463 -8.701233 0.72135806 -9.590827 -4.5029497 1.2542152 -0.6722572 -0.45014203 -1.4351475 1.0688133 11.827795 1.8173428 -3.3173678 -2.7332606 7.621414 12.273346 16.730452 -0.62885845 -1.9020865 -3.791953 -2.6074157 -5.9523253 -16.27699 -6.088423 -6.5452514 5.725746 11.444582 -3.6152174 2.5561802 -4.0932236 9.609095 0.82471204 14.446414 -0.68228984 14.002534 -6.0046616 2.6030648 -18.883509 5.2954164 0.1324161 6.2526217 10.124242	Exochelin 772SM is an iron coordination entity being a complex of desferriexochelin 772SM with iron(3+). It is an iron coordination entity and a methyl ester. It derives from a desferriexochelin 772MS.
46224577	-1.2261873 15.451834 6.8812823 0.7924981 2.146693 -33.742588 4.2364244 1.4727545 20.350208 7.054673 -0.11089328 -9.585172 -15.51021 14.08456 8.479525 -5.0347443 8.811011 -11.706373 -40.684868 19.937296 -10.191966 -23.14713 -19.31619 -7.761385 -17.189783 4.5210347 2.2673368 10.120835 1.9471508 -8.440599 2.5792778 -0.9915496 5.6115966 13.976968 28.995718 -0.8208964 -6.9544654 16.679375 2.6549063 -1.6462098 -19.603998 6.354001 -4.575687 0.7153246 -6.382949 1.4672081 -0.21230167 9.752377 -1.7347109 31.018782 12.274443 -5.077998 15.604347 2.3829951 24.677828 -0.124188855 -7.0114355 13.303444 -8.050575 -4.5407887 6.5860844 -12.800711 1.7127873 11.687655 -8.36713 -1.068756 5.167955 6.6814322 -0.43496585 -12.046807 0.9291594 8.336626 -14.828298 9.048755 2.2801306 -9.099619 -26.177233 19.414526 -2.622695 3.6331975 -11.271093 -11.485736 -7.707606 3.07338 5.9353456 -1.9320872 16.915882 4.8061285 12.363863 -6.574738 -1.7980059 -1.7967411 0.054747283 2.5077474 -2.65312 -8.5724535 15.460972 4.1630573 1.9636161 -5.586934 15.705166 0.720028 -22.653318 -0.91515297 13.985698 6.3706994 1.1197462 3.1995265 4.531145 7.2880416 -11.580086 9.4685755 7.603646 -3.6754231 23.855583 -14.475065 -7.9855776 5.4097037 17.191084 12.398696 16.793829 5.3981357 -23.067444 -4.977336 9.123383 -31.263107 25.168148 13.135669 -19.277737 13.2039995 0.310942 5.9446054 -18.0743 25.165358 36.190174 7.5258594 12.119427 -4.807156 22.862005 21.717426 -12.798916 0.714537 6.417069 6.654156 36.151825 -11.059045 -12.788322 26.575342 -21.05542 5.3141365 17.3534 6.7074533 -16.955889 4.188977 -1.7147231 12.380078 30.053246 17.564644 30.906912 -7.2499905 -27.474648 2.3212597 -15.27238 -0.384474 9.313554 -5.012884 46.909576 10.462299 -16.373476 -1.2910715 13.342627 18.289381 14.076419 -5.7029552 -5.5095763 1.8788279 20.60083 17.388374 -1.9610578 -0.5340539 -17.89258 3.8544118 -15.719737 -1.0158691 3.5117967 -5.8705306 7.931714 -14.673516 4.8833494 -3.3288052 10.027737 9.822965 4.096047 10.1516485 0.8012457 13.688757 3.0775247 0.688538 0.50896823 2.9049733 0.45931745 -2.7606199 10.733658 20.91593 10.660463 -0.44739157 -5.3493505 1.0570229 0.3630764 15.34828 4.326081 -3.627759 -13.667314 -6.387672 -9.005503 12.566733 -3.211209 2.5967877 10.160521 -10.966651 -6.250206 -4.9507747 0.5700005 15.682044 -6.0809364 -17.696133 -16.032463 3.617359 8.384279 5.3055053 1.3028556 5.3167906 5.157891 4.507708 -5.524172 0.8541342 19.848478 -2.0782914 -21.29578 -9.917781 -6.2528834 -3.4461157 -1.5521661 -2.4890883 15.296028 3.9436865 0.919608 -12.177062 -2.418698 -3.7031534 5.0558243 5.079314 -10.587697 8.363179 11.478188 14.870795 -1.4865453 -25.465008 -11.669174 6.632642 -12.763305 -9.842066 4.814028 -1.0175369 4.47321 -7.9363317 12.487988 6.172287 13.476528 -2.9310875 1.8837506 2.9493644 2.2701755 -2.6944134 25.82327 24.599401 -1.9247923 -14.035511 10.576378 9.7265215 4.608459 -7.6915703 0.15795892 -0.54117227 15.289027 -15.770025 -8.5248 -8.173994 19.01748 4.8021293 5.43865 -9.76238 26.571323 -2.095736 7.557445 -21.037743 -4.81287 -5.050905 13.223764 7.1378665	Alpha-L-Araf-(1->2)-beta-D-Galp-(1->3)-beta-D-Galp6P-(1->4)-alpha-D-Manp is a tetrasaccharide derivative that is the tetrasaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is an oligosaccharide phosphate and a tetrasaccharide derivative.
86583487	9.88702 20.844078 7.9756556 -11.9970455 6.4064856 -27.362345 -4.8617716 18.801624 2.26367 14.635244 19.610067 -18.204256 -1.2844207 4.476026 3.3810833 -13.284953 2.4138188 1.3790226 -33.240704 11.485315 -25.948225 -20.47478 -18.693289 -22.995995 -17.76121 11.664729 4.8578987 19.722353 -10.93277 -18.412891 -1.6979101 -5.9720397 1.3296301 18.223753 21.531147 10.651488 0.70614254 25.143377 -1.4847265 11.471713 -15.659508 -5.673587 -3.3926766 -8.233708 -21.153408 1.8935682 6.641159 1.3601532 -5.1943674 10.090446 26.551945 0.7150467 15.411983 13.346684 21.259474 -8.725388 5.165741 -3.438094 -9.2684965 -12.005446 4.2796493 -16.303585 9.392528 17.989168 0.087093964 0.8255485 7.8670034 0.5261861 6.73423 0.65238446 0.5250226 6.3868065 -21.819832 8.987044 -4.4341455 1.7255939 -18.658218 8.275602 5.7070765 6.763728 -12.323447 -12.624782 -1.9412456 10.561411 3.9038074 -3.6478624 13.859808 11.712292 20.023073 -9.358812 -2.7258523 2.8316708 6.8969555 2.8106925 -8.602826 1.419218 15.541725 -2.3581204 7.074076 7.039439 12.30406 10.923315 -12.885065 -2.2663457 -7.795282 -1.5658505 1.0139087 -1.8700343 8.304668 25.99412 -20.5088 -2.9589987 -15.194604 -2.461967 16.932756 -0.6538831 -2.1700451 1.3257358 17.688782 16.712358 25.069384 -1.453694 -28.902752 -1.8725988 12.681166 -28.791792 31.843971 21.76186 -0.30931437 21.488106 18.986233 -3.4220116 -19.646124 20.347275 26.887993 1.3452847 10.69297 0.63567036 33.079212 12.795903 -4.0192685 -5.8408337 4.154966 19.415075 32.176098 -28.348042 -5.942005 30.623411 -23.231867 3.6375074 15.36341 1.6901748 -25.163347 1.6333557 -6.8803306 5.8130603 21.437363 23.956133 27.529966 -9.444225 -18.024515 4.217833 -22.535004 -15.456316 11.755598 -13.4639015 29.571875 15.864109 -21.399948 2.8661027 8.218425 16.498472 9.544812 -6.0361996 0.47524822 -8.386847 29.681305 13.397056 -4.962283 -14.553445 3.9140275 0.49485326 -9.695692 -1.5677415 14.135518 2.1335397 -4.6184907 -1.6711456 6.9881964 4.845661 16.332506 19.851978 0.67371625 -3.3685315 -9.51551 4.6774697 3.3156185 0.14286315 -1.0962363 -2.0906174 -14.153719 -11.306654 12.764588 20.094822 2.6217985 -0.3563871 4.4348454 -1.5431365 14.00983 14.733298 -0.18187281 1.1864218 2.175487 0.088500455 0.15863687 10.154617 -9.394935 5.723686 16.801237 -1.3422072 -4.063104 -5.6241174 -12.013093 9.364029 -26.46386 -10.255676 -5.7341204 -0.2382044 -3.4981477 2.1175897 -2.0027585 14.808333 -9.399242 -8.718026 3.2104394 2.0685096 23.77382 -5.231509 -2.9585161 -2.929283 8.231067 -1.5277414 -0.043571644 -8.637005 14.6042795 -0.47490865 4.9644837 -6.4133525 -6.0226884 2.024349 17.142834 7.4382024 4.773463 1.7492039 -3.0358882 6.87497 7.7333126 -22.859892 -6.897684 -5.8286557 0.5789514 -10.507117 -2.041346 -5.5458574 9.5860615 -3.367836 5.415389 0.57551855 14.591736 -8.165733 -2.4850795 4.4226 16.012892 2.1511624 23.694199 8.5333805 -1.2885659 -15.723084 3.0127285 0.78866667 -0.025214188 -9.147829 -11.220699 -1.1765456 18.394712 -6.743256 0.9002116 -7.9662905 10.264651 -2.6037698 23.295914 2.5611084 17.620638 -7.9184256 4.6967187 -20.922743 -1.4536269 8.415393 9.440416 10.069981	2-carboxymyristoyl-CoA(5-) is a 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxymyristoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-carboxymyristoyl-CoA.
71581215	10.84667 21.467949 8.558793 -15.902689 9.965914 -28.126787 -5.9535837 23.673431 -0.8822976 16.481493 21.818665 -23.205452 -0.5471828 1.2842197 2.628387 -15.551244 1.72161 6.7485905 -38.87985 9.304834 -27.09724 -22.486025 -17.646812 -32.726635 -18.08985 18.565817 4.764673 25.798763 -15.132793 -20.268885 -0.16504994 -8.78961 2.0440702 21.096138 24.542038 14.917384 -3.462135 36.994305 -3.3590841 15.216539 -16.97672 -12.716419 -3.8689382 -9.699228 -28.666677 0.6691387 4.1680365 3.1260858 -5.056543 14.714814 30.287613 3.4801376 20.178358 17.128069 23.96918 -15.102471 5.025171 -4.659329 -7.157322 -14.302482 2.8619773 -24.633238 9.006495 26.882307 5.890343 -0.48917967 5.298379 0.31292722 8.932406 -0.71638787 -0.015561679 3.7163227 -23.34226 15.246802 -4.2330484 2.293571 -18.635256 12.979262 7.179346 6.926667 -16.84875 -14.113066 -0.9828166 15.323261 5.6045613 -2.5636413 16.380083 12.354374 28.8881 -15.358057 -0.62984324 9.104121 13.59374 1.648524 -6.7998433 -1.7489283 16.8272 -2.9147453 12.166498 14.057812 16.169258 14.744579 -16.10118 -1.911619 -14.872137 3.560312 3.689462 -0.5870406 13.314853 32.7466 -23.193651 4.347506 -21.302284 -3.5254903 17.211933 -0.8916617 -3.2701616 4.1405787 20.639843 24.5449 33.48678 1.8535358 -33.969917 -2.137609 15.601298 -40.248283 35.41313 27.485685 0.98543936 27.050674 26.81309 -10.390018 -20.907091 23.095486 31.468035 -1.2282027 14.807277 3.491518 41.42888 13.008719 -9.077955 -4.112529 4.2401466 22.405344 39.094128 -39.706852 -10.977412 39.06825 -30.63976 4.4656987 19.2925 1.664015 -28.292488 4.210306 -13.327574 10.190635 24.664467 32.13005 39.28217 -10.32062 -24.559645 5.471407 -27.111498 -20.03158 18.674583 -9.852994 31.853855 23.618649 -23.363882 8.472602 11.757319 22.0586 9.002266 -6.181872 -1.4337528 -7.941672 39.29189 15.2388935 -15.228392 -22.771893 4.0380945 1.2486386 -12.654279 -1.8768752 20.376802 6.6070075 -6.2678804 -2.0837364 10.008522 11.633901 17.21966 27.86581 -2.3771892 -3.3020055 -9.790532 5.8626766 2.7505486 6.047899 4.0024652 -0.111816816 -19.806917 -12.601311 15.22212 21.051506 4.6924825 -7.6839604 4.065998 -1.7705508 12.433646 13.668543 -3.5606673 0.9876827 7.5961375 -8.820233 -0.28939322 8.651363 -14.429239 4.4108815 23.392956 -4.839215 -6.63872 0.20519993 -15.770265 12.353114 -38.769707 -7.182469 -9.540393 -0.241675 -8.099026 7.834538 -2.3778048 15.08397 -13.802169 -12.143377 1.9782938 2.5733957 32.183098 -3.9069533 -6.6693797 -1.528072 6.708807 -4.9642305 2.4089024 -9.978862 16.301197 3.4660342 7.476603 -9.380672 -8.328474 8.3158865 21.028807 5.7330995 3.7581367 2.093791 -1.6561642 4.574193 11.829639 -28.442842 -13.644319 -10.783327 0.6136968 -15.992366 -2.4706123 -9.08568 14.037471 -4.667327 5.379417 -5.927031 18.787886 -10.267854 -7.8764567 1.365798 16.884048 3.5044715 21.08232 18.201727 -6.8114963 -19.119614 9.246666 -2.4542918 -4.284541 -9.071178 -12.846699 -4.223402 23.057997 -3.1548672 2.551872 -7.9711847 15.194393 1.8303428 27.288944 4.0478163 20.172062 -5.1590524 8.932571 -25.272545 5.9543886 7.913772 11.649506 14.883811	3-oxotriacontanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxotriacontanoyl-CoA (3-oxomelissoyl-CoA). It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-oxotriacontanoyl-CoA.
251112	-6.6051664 1.7831924 -1.0023586 -0.48090804 -1.689695 -7.606352 -8.6291065 -3.1466618 0.7161451 -0.3454631 13.404331 -12.319424 -0.877815 21.770586 9.286107 -0.21403147 6.1345916 -0.24006556 -17.116558 10.727459 -2.0385401 -4.104675 2.3459053 -5.355329 -3.2703745 -1.8613935 -4.5756106 12.635808 -2.2280314 -2.360046 4.8797064 -1.8740351 6.3464055 7.1366153 2.6058125 6.4535775 -1.0859975 2.253546 3.1706388 -4.4181447 1.2610961 6.0276055 -5.653344 -10.753719 7.123891 -10.345037 9.652321 -10.341257 6.522731 6.760673 7.8389587 -5.4263806 4.8565493 6.643531 0.75545716 3.3454309 -5.47047 -4.9890738 -7.46448 -4.4158225 -5.2639446 -3.2772913 -6.42957 7.442088 1.2941041 -6.650791 2.6795588 1.0749078 1.9092834 6.474351 2.837739 -2.2253006 -1.3831477 2.8714128 -2.8679576 -3.2327738 -11.988443 16.527424 9.5976515 11.725002 -3.3410218 -6.934856 -0.82329214 0.09807908 3.318018 -1.2363229 -5.147228 -6.418384 16.246246 -3.7344182 -5.509718 -5.6116233 3.6117969 -0.62750894 5.5658345 3.2675302 4.2866874 0.7885008 1.567624 -1.2955713 -0.13887908 -10.783313 -7.633305 -4.466315 2.542145 6.5858655 1.6646715 -12.084778 3.8750546 3.3074968 -4.9566216 -2.9027944 -8.323813 -0.46080983 9.071524 -2.633352 1.0171618 -0.9356398 3.5456347 3.2628038 7.3102417 0.9886721 -2.9439735 -0.7451248 10.21443 -11.984234 9.511823 4.522838 -9.581648 3.7766693 4.1896544 2.0431974 -11.883659 5.2880416 13.11843 6.5436764 -0.9480104 -0.736906 3.794647 10.3558035 -6.6379566 -3.076318 -6.419539 4.1879625 12.579216 -9.575097 -1.7284794 0.5188365 -5.7540236 1.7315338 8.673148 -2.249805 -17.137203 5.1478148 -4.3833437 5.623107 8.145117 0.46198988 4.3376937 -10.259856 -8.902975 1.4935663 -3.182196 -3.1488597 15.569059 -5.744119 12.318859 11.794379 -5.8648524 -2.9482684 5.99635 4.617109 5.465986 -2.0312061 3.7107346 -3.1570947 6.373214 4.568255 -5.737521 0.68601364 5.0317073 0.19670275 -7.3247633 -5.0353985 5.2662325 -4.8809686 -9.365729 6.323269 1.8379626 2.0902543 1.0047159 -3.1262195 2.7222953 -1.2126896 -4.8414807 -1.8677604 2.20679 -6.251373 -0.10679881 -1.3480023 3.1081033 -5.1401553 3.106282 3.964249 0.52471364 -0.19482982 -3.615056 -0.6284968 4.194945 3.175404 -5.670667 5.529183 0.44014794 -0.9906183 4.692631 2.9776893 -0.5104891 9.732422 -0.14544174 -1.748009 5.5419993 -11.261734 -6.1568503 -0.863784 -8.46059 -3.3179374 11.9832325 -3.410149 2.5467591 -5.750298 5.6247296 13.267493 0.33149156 -5.287903 -1.3366961 0.7572924 -2.3880758 0.06339474 -1.8307174 -2.0210924 -0.0012595579 -5.9488187 -4.114687 -2.7220416 2.6244104 -1.3133805 7.0055757 -1.1467097 -3.0802944 0.38520753 -3.365143 5.0014267 10.433574 -1.877374 -4.461624 -2.0181859 0.9880336 -7.508538 2.5781388 -7.107602 -2.736669 -6.589386 -6.1265755 6.4739447 -6.1802516 -0.065022945 -4.7377124 1.5976412 -0.17893496 5.930736 4.9652715 -7.1916184 1.734082 11.105998 13.399736 -2.5836582 7.774841 5.509138 6.013793 -2.1828792 -14.325409 -8.358788 -13.349913 10.963301 9.105764 -5.0210047 7.1416416 0.60618085 7.4219394 -0.4212824 1.6284561 1.3769478 11.978827 -5.9071817 3.7040913 -4.3692317 -2.7872915 -1.1550952 2.3129594 9.911782	2-(2,5-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 2' and 5'. It derives from a flavone.
44755017	1.8493485 12.034353 -3.4576194 -2.5394652 5.546862 -12.137854 -10.71729 7.1236863 4.5712748 6.3738065 7.7043114 -11.558987 -4.684439 11.599576 2.6251123 -5.326342 1.9533244 -0.0015620738 -20.263945 4.771502 -7.4767914 -7.7607117 -16.213833 -7.0228558 -8.365909 5.498123 -2.5806665 6.80715 1.6635189 -7.717203 5.771725 -1.7198607 4.3382998 9.1190195 14.06366 0.5650312 -1.199297 9.358907 2.5205643 -5.4934564 -7.091172 -2.1305745 -0.832292 0.84656143 -9.832817 -1.7162204 3.9179907 1.3423216 -1.9752284 8.417556 9.594427 -2.7526286 7.8636837 7.3316064 7.1169596 -3.0812256 -0.6709393 -0.30190706 -5.3249636 -4.477603 2.5520937 -6.771542 4.0380516 8.810079 -3.770343 -2.6302643 3.3878434 4.983206 -0.88099235 -0.87712336 1.8225964 -1.8252475 -7.219097 1.8081532 -1.1644183 3.2344427 -6.6345506 7.3301597 5.155291 3.6001692 -6.8037634 -6.768393 2.6417427 8.385274 -2.3285947 -1.2414656 6.6481023 1.8672689 8.450678 -7.3385916 -1.3992952 -1.3154027 2.160199 -2.6083264 -5.824568 -2.9642844 3.08591 -3.1418552 1.0119153 2.188082 4.5925255 2.0983253 -11.845106 0.22513598 5.671652 2.769653 5.513868 3.0385914 2.3384738 7.1357965 -7.344987 1.6419024 -2.4463062 -4.068629 14.474369 -6.4543624 -1.8829731 2.4193995 13.689432 11.419056 11.063315 0.74535406 -15.48192 -1.7091126 9.441435 -13.184223 17.57937 7.203593 -4.807504 9.364035 2.8741107 1.2491709 -9.930193 9.008908 18.681877 0.88229555 5.9920607 -0.044228088 14.4269285 10.208925 2.4511385 -5.17444 6.9936934 9.90556 10.040012 -3.9262958 -6.983995 17.068102 -17.345797 -1.4939438 9.476252 1.3872141 -12.113568 1.1277854 -2.782207 1.7504687 13.392899 8.754563 9.082342 -5.729859 -7.46471 -2.928267 -12.900395 -4.990574 7.067469 -7.4414883 18.807108 7.659772 -5.543973 -2.0093727 1.9074183 -1.0220566 8.398841 -6.407976 1.1739008 -1.387898 8.560087 1.9469959 -1.6978604 0.63409823 -3.7681959 -0.4655778 -2.2966368 -3.183143 8.642279 0.84617794 1.6308472 -4.3833447 5.0929446 -2.2551563 11.583101 0.48733848 -4.824202 1.2692142 -5.6447453 4.2637467 -3.183353 -2.4060316 5.0280757 -1.3973058 1.0268769 -4.132998 4.1588717 10.51367 4.5307274 -1.6835942 2.3464437 -5.4701557 6.1106234 3.064684 0.48571256 3.1936467 1.1228219 1.3749566 -0.6522723 8.230097 1.6498849 4.321601 1.0801293 -4.971065 0.41919765 -14.814806 -6.096383 3.7963078 -9.3989725 -6.055409 -3.679492 -8.312686 1.4862282 -0.58519936 -3.5639224 2.7353902 -0.7328977 2.4387443 -0.25207558 2.4403224 9.575859 1.9993267 -1.3433738 -1.3522694 2.248046 -10.700446 -7.212094 -0.4042058 4.793513 -0.42277893 6.055392 -4.1666465 -3.9959376 -1.5176153 11.067435 3.754551 5.001632 6.038116 2.0731976 5.241356 3.9355772 -14.671622 -6.895363 -5.475783 -3.2474558 -4.21698 -2.680752 3.0334823 -0.26188168 -3.3391085 2.2324295 1.6247437 6.767274 1.9496659 -1.6331401 2.7116966 5.8540688 1.4595149 14.9884405 3.308714 5.91488 -2.970996 -0.95074356 2.948536 -0.47239453 -7.4020967 -0.10585496 1.1989664 7.6444993 -6.494178 -6.0789027 -5.8483768 4.4140897 -2.7427716 5.278255 -1.317145 11.2417755 -3.9636478 3.2244234 -10.510735 1.9297596 -0.9492653 0.5994712 1.5561157	2-(6-aminohexylamino)-cAMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylamino group It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a secondary amino compound and a primary amino compound. It derives from a 3',5'-cyclic AMP.
126456509	1.8799192 5.370744 1.0279286 -5.5752244 -3.3751674 -5.7727804 -4.201191 0.48566133 -5.3618493 4.8256106 6.9747267 -7.4599137 0.62399715 2.1675203 -1.441283 -2.805153 2.5899127 0.90514064 -7.4683642 3.9833186 -6.93025 -6.358536 -3.8744414 -6.978641 -4.501626 4.741975 2.8366 9.966903 -1.6110853 -5.634307 0.6409014 -6.4390664 -2.4129677 5.6379642 9.188913 3.3520818 -2.50652 5.9157443 -1.6659188 6.160899 -2.9386196 -4.821078 0.67036074 -1.3573915 -5.666434 -0.6683501 1.17158 0.5548216 -2.1784534 6.822984 6.5443344 1.5548497 3.8879685 3.7951512 3.4278 -0.20415527 2.2029576 1.2139211 -2.169397 -2.4880955 -0.5681819 -5.547439 0.7538229 7.5394197 -0.14956051 0.22418703 5.0965276 3.3888984 2.6604931 -4.895672 -0.48798537 2.725936 -5.063197 -2.1143465 -0.10722464 -1.7393315 -4.255502 6.4512506 1.8625104 3.7446911 -4.6892824 -3.3938441 -1.1275755 6.2238917 3.7154355 -2.4255197 0.16488329 0.9938037 9.1879425 -5.5642533 1.182854 1.7544601 1.2898437 0.13038974 -3.5917726 3.513774 -1.1095266 2.0106618 -2.0414052 -0.45850134 2.143531 -1.726566 -6.526157 -2.3267522 0.633981 0.18686938 -2.6233337 -1.6971123 -0.9529868 7.5456877 -5.7180347 -3.9419007 -6.78974 -1.012528 3.6170547 -1.2615654 -0.79544824 4.011314 4.6407104 6.644578 7.0289383 0.5608733 -3.2767298 -1.2103804 6.1683173 -11.293424 10.630917 9.658735 -2.5830932 5.8214083 9.408948 -2.0263734 -6.680437 4.785542 7.5527215 0.22196877 3.8819954 1.468507 11.511522 3.6218581 -2.8178499 -2.0520403 0.20670477 6.32659 6.3923564 -7.890309 -1.7836558 6.4973454 -4.4659476 -0.30009234 -0.479341 -0.26847407 -9.10498 -0.021263178 -0.72506094 -1.2523986 6.0479345 3.5113733 9.799284 -4.694838 -10.666435 3.088376 -4.3123064 -6.979779 2.4260626 -4.7288327 7.417657 5.71448 -6.0941143 2.2795885 -1.3400352 6.467482 1.0221443 1.9923487 -2.0952356 -2.3262014 6.237426 8.127485 -5.901903 -6.0831866 2.9391756 1.7741946 -5.788443 2.7087495 5.7403407 -0.78479254 -1.8737799 2.0470827 3.2654006 5.5085273 4.551388 7.8690233 2.4385798 -1.8172612 -0.8943465 2.8616664 5.1520457 3.5122557 2.0294473 0.3058448 -1.4526328 -1.5134825 4.2024775 5.9281216 1.4263146 -1.17325 3.0307019 0.20558718 1.0262034 2.5601 0.9600293 -0.8448907 2.8899105 -4.0416512 3.337479 1.0867604 -3.8442016 -4.6889772 0.8916336 -1.1680351 0.8983145 1.6767951 -5.2957735 4.1237073 -9.566262 -0.30854672 -2.8326247 0.30835333 -5.967536 1.0994601 2.403622 0.10896907 -2.9587991 -3.2379515 2.9896433 1.1219581 6.9043813 -1.4678365 -3.3152916 -1.8296981 -1.1133465 -1.4047508 -1.3560084 -1.1052365 1.8355814 -1.0356709 -0.5674302 0.8005161 -3.9233294 2.59895 8.574699 2.3780587 -2.0955691 3.048542 0.32024205 -1.4649986 7.7481103 -3.3393965 -2.5038173 -2.1293628 0.59915936 -5.1504025 -2.9795866 0.2753428 -0.39354914 1.2530968 2.9833965 -0.35105497 7.6881976 -2.657715 -2.721209 -1.5076207 0.52041626 2.5246608 5.646903 2.8076384 0.4032303 -1.5717717 0.16214156 -4.5316787 -7.0122857 1.4125041 -1.889022 1.9448725 7.115324 -0.3947231 -1.4522762 -1.3939605 6.384901 2.0760005 5.752021 -1.4043202 7.5548615 -3.5360765 -0.24293745 -7.38625 1.508618 -1.1064124 2.0591173 4.23932	N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucine; major species at pH 7.3. It is a conjugate base of a N-[(+)-12-hydroxy-7-isojasmonyl]isoleucine.
6029647	6.5215225 5.956401 0.43207535 -5.527488 -6.0637193 -4.93956 -7.6478243 0.46415228 -5.0087705 8.172284 14.07644 -6.552231 6.313478 9.034434 4.972065 -5.4617467 10.363567 -0.9546815 -11.446794 3.665643 -0.26436096 -7.9646635 -3.6038 -5.421458 -8.59807 0.9777758 6.9984403 16.05732 -2.6828713 -8.867548 -1.1838806 1.6901815 -2.3140082 4.601507 13.425426 4.8334255 3.4214802 0.9509313 1.0474974 1.3610969 1.290254 0.3130299 5.1170216 -4.6333337 -0.24274579 3.5915523 0.6121218 -2.5696979 -0.063390255 -0.759102 7.6770163 -1.0168818 1.0026591 2.1976497 0.4176312 2.6674047 -3.9398181 3.2347074 0.82112914 -1.8407675 5.3917265 -1.1459978 -2.5248673 8.116873 -3.164849 2.1724198 2.3455384 3.4691474 3.9540648 -8.069535 5.0201607 0.39031824 -10.429981 -2.0807924 -2.1476293 -2.9995263 -7.4292593 8.585562 6.1207414 5.9333477 -3.285834 -1.6392245 0.11085473 8.724244 0.4184929 -2.1232655 -4.4101887 -6.0122943 7.3316627 -3.6290553 0.77714777 -0.3650986 3.9544084 2.7135963 -0.63171417 2.2980952 1.0357425 0.74665475 -4.3106675 -0.4094466 4.5939636 -8.032852 -5.395051 -0.3992511 0.36536497 4.885232 -2.831621 -3.6365752 2.4361975 2.8698978 -4.015989 3.846691 -7.7968693 -7.7251635 2.683378 -5.5239687 -3.086276 4.97305 4.0122585 9.946185 5.991708 -0.89764386 6.576108 -0.83921254 6.322935 -12.117885 8.106134 3.1781123 -3.0568836 6.11384 1.2345418 -1.6578162 -9.831673 2.8605657 6.1606603 -0.2501155 0.5323546 -2.1093662 11.59727 9.728641 -1.9795054 0.45188177 0.4295652 4.2726846 5.0874467 -14.216584 -7.145948 5.7419744 -4.216261 -3.9617658 -4.9847546 -1.068721 -9.593373 4.220632 6.16078 -5.020085 -1.435777 5.754962 8.949823 -5.9546447 -5.890699 7.1549067 0.3369946 -4.0539694 1.0192089 2.662288 3.5999148 8.573876 -5.0399876 -2.142702 0.23000088 10.671112 -0.8656226 3.8348467 -4.272259 -0.0093085915 4.166873 5.191658 -1.1927532 0.31909335 0.74485147 -0.61684096 -8.424423 -1.915127 0.04641819 -1.6133397 -9.003621 1.6243855 -1.8074793 -0.3489753 5.460744 6.3675246 4.6606627 -3.9474707 6.4721565 4.715222 8.916567 -4.793852 4.982875 4.2239766 4.2914085 1.9022431 1.583098 4.0561905 -2.0267715 -0.37023205 3.86162 -4.6077685 6.069219 -1.0593343 -0.55382454 4.5952983 3.529072 -3.5280209 4.7365036 -2.570087 2.4495037 -3.9508295 1.2862482 1.1390505 2.9671967 2.8913512 -6.199894 1.0025512 -3.2647762 1.7854873 -0.20933728 0.5286486 1.7288814 4.6634755 0.3644051 4.2948155 2.644128 -4.902987 0.6970054 -3.4463873 -1.4371917 -5.1268277 -4.1523747 -9.039331 -4.119317 0.30623388 -1.8815466 -2.1537106 -2.5953596 3.9997363 -3.2485192 3.4873648 -4.2494473 2.7749512 1.330302 3.0066 -0.015254144 1.1504161 0.6707906 -0.68202496 5.523473 -1.0629429 -0.93097734 -3.640913 -2.2824297 -3.2917824 -7.069584 -1.7400224 -5.8996744 4.6802773 6.809726 1.8850633 4.212718 -1.3825201 -2.3350317 -3.7874944 0.17084971 5.632873 -3.365574 1.9441094 0.08991682 6.7927384 2.3084962 -2.5366218 -11.433046 6.7510324 -2.8483162 0.71849424 0.97800153 0.11853409 -3.3598733 1.1813318 6.1746297 6.830979 2.5839977 1.8365276 4.433086 2.3476593 -3.6050978 -5.564164 -0.08813205 2.071754 2.568406 3.56895	All-trans-4-hydroxyretinal is a retinoid that is all-trans-retinal carrying a hydroxy substituent at position 4 on the cyclohexenyl ring. It has a role as a marine metabolite. It is a retinoid, a secondary allylic alcohol and an enal. It derives from an all-trans-retinal.
9874684	-3.8603947 9.661344 -8.098145 -3.5053804 -4.9432044 -15.218538 -7.8269367 1.8822197 -4.7367783 4.9305415 6.047458 -13.855792 3.1268616 2.9813712 -0.61078566 -2.9362683 6.263458 2.3235536 -18.159647 5.902772 -8.783355 -11.407736 -2.4205508 -11.995894 -4.7098565 2.1832998 3.468189 13.153617 -7.679263 -10.412003 -2.0999093 -7.7006893 4.520118 12.974756 8.128131 7.3473005 -4.7141523 2.9415696 -0.3537705 5.935376 -1.9250312 2.8802643 -1.6922002 -7.8727345 -7.584381 -6.8344607 4.9206667 2.2212858 -1.3337941 9.517964 10.496444 -1.2912319 5.259067 9.134829 -0.29852474 1.7531359 -4.650376 -2.2170978 -5.0923476 -3.2517648 -0.43984035 -1.4957086 -0.21744071 8.484633 -7.5123262 1.6759247 9.355279 12.049771 -1.6473639 2.3073223 2.5765474 9.448624 -12.080841 -4.8649263 -0.022185005 -8.201859 -14.864958 12.762567 13.454053 16.949034 -1.0462822 -9.872203 -2.4149976 13.330428 3.9618099 -6.0271044 1.2376672 -2.5298674 16.937948 -6.765763 -2.3387687 -4.015573 -2.5082912 6.475802 -5.9509993 8.072093 1.9411653 -0.01695577 -9.777915 -1.5222346 1.6957554 -9.844286 -16.460978 -4.4173136 14.187499 -1.0260714 -0.7398604 -7.3897023 -3.1487694 11.641114 -6.034523 -8.445156 -10.897103 -2.222715 13.097398 -5.400177 5.7356343 2.8343809 5.5959024 12.656542 4.983495 -3.5243149 -12.179367 -4.4992166 15.226261 -15.561721 20.686907 10.176207 -1.23579 9.654427 13.409055 -4.341581 -16.8283 10.013081 20.237677 3.2799516 1.5442332 -3.2138171 14.093014 14.141103 -3.1001863 -6.6709166 -2.9341838 10.231133 16.844202 -11.779745 -7.5335255 9.982356 -10.39653 -0.8651436 6.8979373 -1.9778596 -24.49229 4.0199695 0.5783601 -4.822245 16.620708 4.559136 6.4411736 -14.339776 -11.20328 2.6192546 -12.047084 -5.721589 8.323309 -8.851528 23.308949 12.483184 -13.53538 -10.159306 -6.5057483 9.145226 11.102488 -2.6237752 0.25341883 -7.659356 10.376572 13.6852 -7.6055875 -0.60702753 4.8332105 -3.6338863 -14.546402 -5.2438903 8.87551 -6.343749 -11.499198 7.5797057 5.3576756 3.173135 14.4059515 7.509088 4.6456714 -3.6063352 -8.420213 2.7575738 13.870645 -0.115593895 0.9010789 0.632234 -1.7734575 -14.669912 6.170111 13.324405 -0.18048944 1.2170542 5.620237 -4.336865 8.290286 5.5058846 4.188284 8.026744 5.940546 -3.5078413 12.561677 4.1083555 -3.893933 -0.5467864 -0.45010746 -1.4262294 7.561365 -11.464749 -9.526678 -0.20550755 -18.240526 -2.5238929 3.444315 -5.022588 -4.0441685 -0.9852222 3.3066087 10.349516 0.6049905 -3.785365 0.06518468 1.1799014 2.9276726 -1.5140742 0.41196787 -5.3228593 1.858618 -7.5209274 -7.2949486 0.51452476 -0.9507107 -9.244444 3.6773489 0.92518353 -5.346239 2.4184244 14.664211 8.162703 -3.4494984 4.5648384 -6.286296 4.509846 9.2673025 -9.058133 1.8979269 -7.2785416 -1.2401952 -11.127329 -12.827635 1.008718 -9.085697 0.30656543 4.02184 5.5652704 9.154873 1.4573904 3.3536792 -6.510718 0.41998148 14.575298 10.04403 -5.552985 4.476953 8.115318 -1.2655631 -5.68062 -19.724495 -7.152601 -6.429897 9.745184 10.85693 -7.6976304 -2.1751933 2.6240046 13.4425745 0.31394958 6.6600676 -4.868152 15.19147 -5.185588 0.18180114 -11.668325 7.7131724 -2.9275968 3.6832726 9.850614	TMC-95A is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. It includes a R-hydroxy group at position 11 and a (3-methyl-2-oxopentanoyl)amino group at position at position 18 with a S-methyl group. It acts as a proteasome inhibitor and is obtained from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, a proteasome inhibitor, an antineoplastic agent, a bacterial metabolite and a fungal metabolite. It is a macrocycle, a lactam, a secondary alcohol, a tertiary alcohol, a member of indoles and a member of phenols.
25201562	0.5497842 2.003008 0.03490466 -4.434618 -2.9714031 -3.7602828 -0.75161606 1.6304046 -2.678455 3.3463035 1.3155445 -4.608762 0.15089175 0.9456898 -1.1466663 -1.8129373 0.54242146 -1.9143028 -3.8669903 1.2005943 -4.5712957 -4.7115 -3.099722 -5.004798 -2.6519504 0.7281841 2.4264054 5.923294 -0.9909583 -2.8982944 -0.9320587 -3.0947917 -1.8420298 2.3038974 3.652494 2.2073245 -1.5095795 3.684683 -1.3282703 4.034493 -0.62553346 -1.7374171 0.28835532 -0.8729601 -3.259069 -0.20761043 -0.3731749 0.36564228 -0.5685103 3.628579 3.930712 0.4570023 2.452641 2.6450403 3.082341 0.016188651 2.2509186 0.3783844 0.097516 -1.5121148 -0.058156922 -4.2396445 1.9360137 4.861654 -0.65267867 2.3190014 3.05192 -0.87720007 2.1658823 -0.13498347 1.6864467 3.6876497 -4.591033 0.0098162 -2.7610202 -0.57939494 -3.4715784 1.729002 0.9790078 2.0987933 -4.8032427 -1.138275 -0.92753816 2.3781683 2.7582088 -3.1674438 1.5176275 1.618692 4.276175 0.64906114 -1.2924341 1.418553 0.22930308 1.3721498 -1.3473775 2.0779161 0.2954377 -0.36049455 -0.7418244 0.35822868 3.453588 -0.59565073 -3.3965197 -3.60651 -2.5855947 -0.19703676 -3.43787 0.8435936 0.45931488 2.4970083 -2.3329005 -2.2746537 -4.6872387 1.1294961 -0.13803014 -1.5496625 0.4540128 1.3743681 2.432355 3.319045 2.733453 0.9759804 -1.4915749 -0.36848694 -0.7777268 -3.5630198 3.4121876 5.340257 -2.0729153 -0.081464484 4.789069 -0.99023885 -4.7693653 1.8546495 2.6015818 -1.1536834 -1.3767694 0.63221765 8.467757 -1.1169444 -3.3308969 -1.064622 -1.2674398 4.9212484 4.173307 -7.6263504 0.82571447 1.3347623 -2.771966 1.4424626 -1.6418307 -0.68037087 -6.336573 2.6519618 2.142294 -0.7006085 3.1056967 4.440618 3.5284197 -0.7154809 -4.587814 2.4669018 0.3652572 -5.6837115 -0.5338062 -2.2166739 2.6440468 2.4587061 -1.8107202 2.0197334 -1.3061935 4.1681376 0.16352916 1.1188177 -1.2553202 -1.7125553 5.600845 4.2130284 -2.4169748 -6.0728035 3.2621047 -0.33071947 -2.6122417 0.64631724 3.5379329 0.6208952 -4.4806814 1.75912 3.1997662 4.0557976 3.4365866 6.3676867 -0.23569532 -1.8189002 -1.6573968 0.16351348 2.958244 1.9694111 1.2622918 -0.07495644 -2.8987603 -0.34329444 2.254782 3.1207342 -0.4096761 -2.3824277 1.524375 -0.097740725 2.8741014 1.7640829 0.4199685 0.066771954 -0.9926838 -1.9782757 0.638228 -0.23742208 -2.4624693 -1.1992476 3.617218 0.039899945 -0.5976607 3.5506516 -1.734137 3.0359383 -7.3381596 1.0136731 -1.3959154 2.6839073 -3.6760182 3.0997074 0.6031598 1.3015946 -1.583995 -3.3305712 3.968768 -0.32056823 2.906095 -1.2988629 -1.4001971 -1.7297682 0.67708766 1.7515397 1.2083619 -2.7050974 2.802574 -0.2622911 -2.0761747 -0.14298272 -2.5917692 0.013391927 3.0143535 1.9364798 -0.7231436 2.4125657 -0.35801977 -0.72497094 3.7797766 -1.982903 0.37974077 0.4894774 1.0058334 -2.9972868 0.48835495 -1.9900634 0.16947126 3.5292566 1.8801855 -0.26860803 2.9992545 -2.1658292 -2.3684561 -0.60941315 1.2480186 2.3695936 3.3251317 -0.042692363 0.34518218 0.059233766 -0.21822077 -2.1309829 -5.4970927 1.2283422 -1.467028 0.44675535 2.9722707 -0.8783464 -1.0138497 -0.60186446 2.6369863 0.18492025 5.46672 1.6597191 3.314348 -2.84409 -2.0392075 -6.007759 0.040766753 0.8528399 2.367367 2.6428869	(3R,6R)-6-hydroxy-3-isopropenylheptanoate is an optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4R,7R)-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate base of a (3R,6R)-6-hydroxy-3-isopropenylheptanoic acid.
25201688	-0.22083914 1.7349751 -2.7483273 0.53316873 -1.1942484 -5.3699965 0.88860685 0.0015540421 -0.33314532 1.5961097 0.4604756 -1.8155931 -1.2702885 0.47896907 0.6621499 -1.7096648 -0.0051885396 0.23234859 -3.7753146 4.365004 -3.76615 -2.6000876 -1.3093673 -2.1033192 -1.8236616 0.9641539 -0.5429013 0.07144925 -2.766884 -1.1591733 -1.6443769 1.213552 1.0995946 6.02299 2.6005492 1.8243449 -2.8709812 1.6599233 -0.8167476 0.3995754 -1.6375495 1.3567237 2.1062596 2.819569 -2.9597561 0.848749 2.2965198 -0.6597218 -1.6897364 2.0365505 0.3456962 1.3299793 2.5917342 1.7031096 0.3987727 3.0931733 -1.4096547 1.4455581 -1.4666209 -1.9646112 1.6241567 -1.5087395 0.75870603 3.142643 -4.9443245 0.7684361 0.7823517 2.6810906 -0.08453393 -0.9791133 0.9701449 3.182987 -2.9953756 -2.9433174 -0.72948307 -4.9549117 -4.872654 3.1581955 2.9565585 4.323595 0.061690688 -3.2402732 -0.6545847 3.971901 1.5855582 -0.88210964 -0.83515775 2.341841 4.2165155 -0.7021715 -1.2017471 -0.7852555 -3.2180338 3.494501 -1.9154769 2.0979724 2.4156468 -2.186406 -1.2204814 0.48096764 0.3997036 -3.0063381 -4.135913 -0.039794207 3.3024457 -0.8430348 -2.811482 -1.6795096 -1.14228 3.1173794 -4.135982 -0.1010561 -0.6674629 -1.6889696 1.8038851 -1.6293967 2.0814903 1.6850233 -0.76759833 5.0390215 2.2669592 -0.47879243 -4.2052345 -2.9890172 3.9572508 -4.026675 7.021081 0.69813865 -0.64273417 3.2012002 2.6647303 -0.7681109 -3.4218018 4.3638153 5.5099006 -0.8128694 3.7508829 -0.86760724 3.9704986 2.63122 -3.35491 0.20990407 1.3394445 1.2656937 6.6555367 -1.4447122 -4.2766986 5.6657057 -2.1108098 0.9517935 2.4957962 -1.46818 0.503406 -1.3479708 -0.69936925 -0.27774686 5.1027913 0.6243533 3.172293 -3.0280385 -3.0021558 -0.080929086 -5.758685 2.060564 -0.6867239 -3.1083858 7.269148 2.5168588 -2.549863 -1.4604313 0.6979814 1.9382253 3.6798754 0.5417261 -0.46843836 0.15873994 4.9533253 5.9857807 -1.8315513 -0.24722022 -0.5860759 2.261184 -3.6671615 -0.104022816 1.8984059 0.3938508 0.5161272 0.39760736 1.7286417 -0.36117893 6.353383 3.9283748 3.644671 0.17652005 -0.67526984 -0.29862773 4.2186146 1.6522425 -0.69773847 -1.2703896 -0.97066534 -4.270003 4.0934978 4.2888784 0.97373325 1.5716643 0.69129026 0.74475294 0.21998869 3.498944 1.1903216 0.734528 0.32421947 0.23718408 4.2411757 2.5968847 -1.3410892 -1.9581993 -1.0649134 -0.6588373 0.23096181 -1.7475309 -1.8795224 0.37992886 -2.9865108 -4.323882 -1.6374439 1.6281266 -1.07563 1.4601649 0.36678922 2.5983422 -0.30221686 0.9524108 0.23708642 1.4103993 1.5514894 0.8889735 -2.5497932 -1.2231979 0.8794646 -3.211551 -2.2261968 0.7951876 -1.7420099 -0.8896896 3.0404727 -1.0357339 -1.7932448 -0.8163341 3.2875729 2.5500536 -1.3690684 1.7325772 -1.0954103 1.9926846 3.0077336 -3.318817 0.08890809 -1.3317221 -1.3480905 -2.1582494 -1.508503 1.1162109 -0.9593779 -3.6058965 2.1289337 1.24431 3.5550485 1.4131941 -1.3351243 0.6155481 0.41464853 3.4792655 3.8489363 0.0033718497 -0.21332827 -1.8545508 -0.062392533 -2.3182187 -2.5020604 -1.8845036 0.0023788214 1.7286443 4.434335 -4.43539 0.97928727 1.395435 4.292336 1.0960232 5.3775606 -5.6658854 4.6072903 -1.1851017 -1.0710115 -4.714695 -0.38396332 -0.45320755 4.9141264 1.2815684	2-sulfomethyl-L-thioproline is a thiazolidinemonocarboxylic acid that is L-thioproline with a sulfomethyl group at position 2. It has a role as a metabolite. It is a thiazolidinemonocarboxylic acid, an organosulfonic acid and a thioproline. It derives from a L-thioproline.
72551517	12.954687 28.339308 8.590406 -14.03108 3.9649026 -28.73594 -12.689725 15.267917 -8.030603 22.390738 34.659138 -19.04373 5.410914 9.963043 9.07843 -14.1385 11.779405 7.7024393 -42.81948 14.477238 -19.770811 -17.198645 -16.102057 -25.65632 -23.521294 13.761574 6.7599244 30.711746 -13.455478 -20.763824 -0.75767577 -8.7243805 -3.478021 18.667664 36.503563 16.76461 4.529253 28.033928 0.014710337 10.701104 -8.8394165 -13.343732 -7.1345177 -9.479025 -24.965742 5.486539 7.8915653 0.9501959 -8.223334 10.8128605 32.46089 6.216746 22.03149 16.488562 20.490103 -12.933224 -0.5460274 0.084594965 -8.157162 -16.775574 6.2523184 -21.463295 6.0888104 26.650894 1.696919 0.9611459 9.883192 1.554589 11.141459 -13.331843 6.4318037 3.0525424 -22.900658 8.391758 -2.9965057 7.789118 -21.88878 17.757328 12.190089 8.638952 -12.4581585 -8.07287 2.6445632 21.159735 5.1923523 -2.8285997 8.796819 6.157302 27.48276 -19.652447 -0.8998001 2.7087219 17.224632 -1.8789972 -11.618267 -1.8526322 12.967967 -0.297908 7.1513157 9.208403 14.668466 9.75928 -16.183317 -1.7059796 -12.181777 4.701932 0.81772804 -1.1925288 14.251062 29.227795 -23.516512 -2.9865198 -25.474594 -9.767433 14.008909 3.6976945 -14.746144 10.230636 22.259193 23.36626 36.947777 -3.551737 -16.769773 1.1543864 24.737627 -46.949444 38.655914 32.02085 -9.285824 33.8393 23.447838 -11.411193 -21.624876 20.312742 33.09354 -4.167858 13.431538 -1.5256292 37.09247 20.749002 -2.7459357 -5.95689 8.981648 20.573246 35.090145 -39.347004 -8.733783 37.781136 -30.552008 -0.61883056 12.213917 -1.4857568 -32.988476 3.8047698 -8.257076 6.2440753 14.096191 29.110182 37.996185 -14.592566 -24.323864 10.905624 -20.133007 -15.828106 22.11802 -9.003424 26.00644 24.71244 -21.011778 5.3845544 6.007531 20.080013 9.223862 -2.0813758 1.7914675 -3.4260836 35.456924 11.011819 -6.3632526 -9.870086 1.2911352 3.6830974 -11.207649 -4.3490324 19.688074 2.3419774 -7.6776695 -5.78096 8.379312 7.538863 14.990861 24.188581 3.7270176 -4.813695 -2.7208674 12.715158 10.957484 0.1545399 5.0266824 2.7155511 -7.407512 -7.4689617 13.165356 14.989894 7.569212 -3.059666 3.7910037 -10.708429 16.676716 7.703443 -3.581747 6.85784 10.621128 -8.305834 4.2095795 4.9790883 -0.16794598 -2.4855602 18.66384 -5.78567 -7.261266 4.8282166 -16.518526 10.25479 -34.873806 -2.7904956 -14.353865 -4.6430006 -4.1401033 4.8597794 5.1359763 15.027971 -5.35805 -13.13609 5.1313343 1.553331 29.649647 -9.447302 -12.135032 -12.75667 3.6148016 -2.430172 1.0571847 -10.345377 10.724731 6.9929633 -0.33046895 -4.938002 -8.006122 16.646116 23.953941 9.687484 4.8400326 2.2364106 3.5053077 0.48866472 16.93794 -21.479433 -16.365923 -11.814482 5.0768113 -12.656934 -8.612806 -8.552569 9.020021 -1.4530149 15.357203 -0.8683484 20.185257 -8.656145 -6.9801526 3.242444 12.710231 1.9835929 16.678238 21.389317 -0.5725823 -8.947191 11.667517 -2.8411343 -6.12401 2.3729818 -14.37014 4.14223 21.174578 3.498698 1.5217075 -14.205473 15.140769 5.946592 19.85333 2.9971395 18.76622 -6.8730683 10.088792 -15.008202 -0.14069387 10.662494 5.204477 8.250138	(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA.
135563688	-2.5208154 9.811163 -7.7909446 -2.233067 -10.912093 -15.335512 -8.395512 -0.9809981 11.68788 8.435496 4.765159 -9.236986 -3.7949235 25.29291 10.720981 -2.1930773 15.693119 -4.169892 -29.90305 8.9707 -5.303367 -25.089283 -7.136474 -1.1842593 -7.8727536 -0.56625164 -2.6177807 17.65696 -1.5693097 -13.2828455 0.54586357 -5.7771807 4.372689 12.81288 16.747314 4.5197043 -3.898724 11.765608 -2.6520796 -2.281544 -3.6078684 8.975575 5.5506024 -16.246126 1.8354229 -9.3204155 4.8023896 -3.0545874 1.7897524 14.997236 14.641911 -9.617577 13.547944 4.492702 8.92343 8.403863 -10.761588 -0.118642494 -6.6045256 -1.2974129 7.255316 -7.1889186 -5.9795628 12.08652 -8.429718 -0.9764155 7.2389994 17.087057 -1.709811 -2.0237005 0.12936048 3.6756077 -15.67873 -2.4528275 1.198683 -8.964508 -13.42828 17.493732 10.599443 18.702549 -6.973192 -5.314391 2.5050786 8.487326 3.4629304 -8.316135 4.526569 -8.003411 16.837973 -8.167965 -4.9976945 -0.0033828914 0.75838554 0.76724917 -4.495057 7.3905854 5.762654 7.5617313 -4.6236305 -5.493495 4.3452897 -17.650482 -17.152716 -1.2866341 13.846853 3.4302907 2.5310667 -12.045478 -1.6957858 2.9979243 -7.94691 1.0214616 -4.0799103 -4.982189 18.29773 -6.2785087 3.9226677 -0.86570954 11.308885 10.617395 7.930606 -0.012240544 -9.345701 -4.291173 12.493003 -22.886326 21.874416 3.781141 -10.527835 13.199858 7.9986167 4.6507444 -18.468054 9.34551 27.38387 10.680987 3.826343 1.0276047 14.468382 23.02312 -5.7404275 -3.4485526 -10.509988 3.9520347 16.336636 -11.091578 -8.886953 9.0490885 -14.476722 -2.0297887 6.4463944 -3.8885949 -30.462399 7.672675 -2.0445702 -0.48426607 16.6875 6.681285 7.902798 -11.826572 -11.1153345 6.088508 -5.079695 -4.268386 9.2209425 -4.918108 24.123396 14.327998 -17.816126 -6.7806945 5.6232257 16.001442 7.455512 0.74258405 -3.6396594 -5.4725657 5.8711715 10.5186405 -0.24736896 4.4180355 -2.8493142 -0.00033432245 -15.903027 -8.777247 2.0586529 -11.09028 -18.523884 10.8255005 3.5786483 1.1257029 10.134348 6.9607296 1.3105745 3.0554583 0.9082866 -3.429266 10.982092 -5.8321486 1.2245291 3.832967 -0.20037988 -11.088398 4.3264976 17.513794 0.8337367 3.3936236 5.020101 -6.64125 10.073991 7.752985 0.77872694 8.397816 -1.6052063 -7.145472 1.2896026 2.7622855 -0.1291179 7.234956 1.9612556 -5.916754 2.151601 -13.351388 -4.9434576 3.4476187 -8.764001 -11.172553 0.72607046 -3.3657153 8.498239 -5.073398 9.877657 13.632555 8.503275 -7.2381067 -2.1663892 -0.7306533 4.213054 -2.7002883 -7.5562572 -11.977833 -4.971291 -5.5112495 -11.302719 1.6191549 0.56711483 -7.1740603 3.9534826 -0.29824644 -6.222618 -13.625554 5.4556384 6.6819673 -1.1529733 6.561201 3.1178002 5.549222 6.906998 -9.677878 2.2400825 -2.7428503 -9.368925 -6.5838323 -11.401543 0.84006476 -9.63638 0.60900825 3.7389596 0.001100421 2.4979243 2.2457626 6.9003897 -6.062885 0.25001544 13.309383 11.719016 -2.8434289 5.8135533 8.016376 2.9417589 -1.9331268 -19.362513 -7.2913585 -6.525802 13.338001 8.960562 -13.161453 -5.881333 0.6878196 12.2900305 5.4100127 0.7466764 -3.4637969 22.27053 -4.533044 -1.8686764 -19.196917 5.275181 -4.121307 2.1073508 11.408197	Rifamycin SV hemiaminal(1-) is a phenolate anion resulting from the deporotonation of the phenolic hydroxy group of rifamycin SV hemiaminal. The major species at pH 7.3. It derives from a rifamycin SV(1-). It is a conjugate base of a rifamycin SV hemiaminal.
91666359	1.3975099 5.8468533 -4.0058246 -2.667649 -2.2673848 -8.603231 -3.7481918 -1.2112167 -2.6724186 6.0313134 3.6469247 -9.165974 -0.951235 -0.28774843 -1.9048542 -3.7133977 2.0555732 -4.917828 -11.277264 5.526602 -4.4106483 -3.3237643 -3.7228763 -3.8543613 -3.6152728 0.83296585 1.4712678 5.3663106 -2.3284132 -5.854729 0.5661791 -2.1762085 -0.82979524 7.154711 7.6413326 -0.23983532 -4.861017 5.576921 2.5182374 5.9067407 -5.8695645 1.4288672 -2.9777715 -0.62127876 -5.0461087 -2.2035933 -0.2666047 -0.55726665 -3.7307727 7.6192064 5.188362 -0.65470207 3.852297 4.0752907 6.7773595 1.6107337 -0.28899014 2.7405846 -4.886715 -3.8042397 4.5954494 -6.0083237 3.6574125 7.5263114 -4.764625 3.9007838 5.2552104 6.130618 -1.5723383 0.14326869 0.8186227 3.8013074 -11.16284 -1.8368107 -0.8206072 -4.208635 -5.267423 2.7072818 3.9864693 6.5285435 -6.597372 -4.678031 -7.028139 8.9250145 3.3635437 -6.6037645 3.4511726 2.2136755 8.2339325 0.6616083 -0.8068998 0.37870184 -4.6277537 3.8427675 -3.7376864 2.3251526 2.896224 -0.73742855 -0.5304431 -1.3922961 7.3490415 -2.3038278 -8.154544 -1.4334773 3.448518 -1.8127093 -0.9158751 1.0647774 -2.0238132 4.3877234 -5.2353415 0.72363484 -1.164271 0.07792072 7.4388566 -4.7334156 1.9050436 4.1983576 3.3815193 4.878946 3.8592849 -0.6731596 -5.2703004 -0.5435882 2.3500345 -7.048016 10.832998 8.389572 -2.5740268 4.0966554 6.8483562 2.3020618 -7.479349 8.809525 7.3380346 -2.557067 2.5372121 1.0003221 11.559186 2.874923 -3.3598697 -2.6788971 -0.2929691 2.5166883 8.95807 -6.9577866 -4.1957273 8.199664 -6.3786993 1.629129 0.7676346 0.102749944 -6.132325 1.9910955 1.64447 0.25121367 10.206502 5.3031554 7.2695103 -1.8378799 -10.577795 -1.4062643 -4.959314 -3.0400522 1.9393691 -4.9074287 14.389556 6.0712914 -7.2542048 -1.7555356 -0.3669247 6.224279 4.238633 2.8261771 -1.9201044 -2.2018135 9.459754 10.919132 -4.7199426 -8.331195 -0.049528837 0.50107294 -5.209568 -0.89605963 4.0988717 0.15728088 -3.0658274 -1.5664959 7.1371717 3.163019 7.9978476 7.147525 1.6888396 0.32360744 -2.6187499 3.0354466 6.5507092 2.2454681 3.2258058 1.4949527 -1.6141999 -3.6317964 2.942568 8.082856 0.9769548 -0.77794826 4.13408 3.1824584 3.945671 7.352255 -0.22381529 1.7741829 0.13490897 -2.2735493 3.0604167 5.4224033 -3.3950074 -1.2527733 2.973444 -0.7622498 -0.87401277 -5.503176 -2.6731753 5.905326 -8.22192 -2.1171613 -4.535438 -1.0903413 -2.933753 4.207468 1.8543878 2.8557825 -2.5937967 1.1554272 3.1915023 5.7429276 4.7904496 -0.5311005 -2.9187713 -2.337155 1.0986694 -0.4237546 -1.3632071 1.4451038 -0.08985144 -4.1288958 1.5737705 -1.2269335 -4.00845 -1.4348369 5.0277357 1.0017877 -2.3328748 7.106725 1.8446773 5.114741 3.2303045 -6.785012 1.5608765 1.2582545 0.15932806 -3.0601428 -0.95843875 -1.946808 1.3835995 -0.2937932 2.5845876 3.4478688 6.9785132 -0.17325452 -2.0559223 -0.75340813 2.7701526 2.2656527 6.798875 -0.5157451 1.1498872 -0.7107289 0.5943581 0.68256575 -4.0281153 -3.7071438 -0.009806351 2.0177712 6.7688966 -6.3460393 -1.4412106 -0.9763706 2.2529306 -0.36058927 8.546314 -7.2279263 9.197593 -4.8268366 -1.7302465 -12.45561 -1.0203109 0.928195 5.558396 3.632055	Peramivir hydrate is a hydrate that is the trihydrate form of peramivir. Used for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and an antiviral drug.
86289141	5.930741 16.457846 6.2780695 -12.775723 2.5339072 -20.162268 -5.267507 9.481327 -4.204631 9.395768 13.795717 -15.715736 -0.52649844 -0.09575212 -0.30388543 -7.630079 3.5576973 8.490675 -29.222424 4.9898996 -11.900582 -12.343018 -2.8754323 -23.501238 -11.729339 14.16835 2.1239524 19.836058 -10.099228 -13.221722 1.6190039 -9.84711 -2.5776312 14.3941 24.77681 10.647519 -8.216379 28.00475 -2.0596905 12.603107 -9.763603 -14.913108 -4.173685 -7.235202 -20.960798 1.8293592 -3.2506132 8.951726 -4.077966 19.04708 20.011223 6.8469224 16.338743 9.931024 17.00826 -13.6558275 -0.30816707 1.7236214 -3.235828 -7.5494585 0.523061 -23.487785 2.2406492 26.042875 6.781743 2.3179283 2.399333 -0.63397896 8.713465 -10.04558 1.5474637 0.124854356 -14.670924 12.178905 -3.4767196 0.14274506 -12.285243 17.647121 4.3224463 5.0845 -14.641209 -7.1083198 -1.2782506 14.586523 4.9721284 -0.70013773 11.204503 7.7366676 25.81065 -14.578196 4.6994042 8.994947 11.905047 -1.9367535 -1.8599975 -3.1262157 10.474574 0.3131457 11.456875 10.227624 15.019621 8.328424 -16.028444 -2.1019592 -13.220116 9.445062 3.2146287 1.6728355 8.276997 18.843218 -12.837138 9.710183 -14.70708 -4.208697 8.515553 -2.0593898 -8.018436 9.901761 17.313086 19.099722 27.84009 5.2308726 -15.710099 -2.7129378 11.915044 -38.34126 22.446268 26.695469 -4.779598 19.841047 20.845934 -10.5172825 -13.067641 14.169796 25.37922 -3.109787 11.802479 2.787595 30.977457 8.651657 -13.792393 1.4772677 1.9658194 9.183168 30.398554 -31.17813 -11.209479 27.92432 -21.653032 2.8783877 10.561019 2.3576179 -19.834732 5.188559 -8.38381 9.427144 18.934114 24.27546 36.728943 -6.104144 -27.753761 7.304641 -14.15488 -13.160682 17.128271 -0.7219756 23.58316 20.629856 -15.991585 13.056476 12.991285 22.235128 0.6718225 2.176841 -4.8813148 -0.046116814 30.364616 13.5058 -20.073036 -20.182 -2.8962905 4.146262 -13.524827 1.8723975 13.119288 5.3653154 -1.1271818 -2.6275098 10.290432 14.1465 6.846355 28.173855 -0.9893962 0.3707314 -0.37956163 6.312342 6.334858 12.963695 7.915619 4.068826 -12.056232 -1.8162864 9.502413 11.8001995 7.5964904 -10.78682 1.0412774 0.18799476 3.4518976 7.074218 -7.644056 -1.3980778 6.5248375 -17.35467 -1.8557491 0.43950373 -10.716046 -4.1701183 21.58214 -9.139691 -8.3174715 10.603923 -11.28963 13.290314 -34.455086 -0.5582453 -14.579798 0.6665595 -8.935891 12.618258 4.842354 6.4939504 -8.190471 -9.119961 1.7035415 1.806338 28.715805 -2.1304605 -14.564715 -3.4218078 -4.0186205 -5.1192183 4.8452616 -6.211053 10.128113 7.198827 2.6056602 -5.8397436 -6.862212 14.70469 13.411174 -0.4836036 -5.1611624 5.148012 8.366384 -0.8074728 11.883807 -20.280725 -15.430007 -5.1700635 1.8447189 -12.055979 0.18459007 -8.679197 13.082317 -1.3724177 5.4617386 -9.267342 17.981388 -7.5390825 -9.823447 -4.670119 4.0525684 3.2717652 9.048994 30.417665 -7.5003953 -12.957979 17.506071 -4.547945 -6.7333393 -2.6899598 -7.9019694 -3.990285 20.52529 5.684621 1.8945899 -9.824207 15.257952 11.672227 16.165422 1.8425243 19.605919 -2.482251 10.041607 -17.487799 6.990922 -1.6336226 10.520588 10.860621	1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as linoleoyl. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a phosphatidylinositol 36:3(1-). It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol.
439424	-1.2000282 8.214057 -0.7844136 2.3229587 0.8885847 -11.2801695 1.6015233 4.1563444 6.5178175 0.8438602 1.8211138 -5.1253715 -1.5186607 8.648789 2.1769428 -0.3027056 2.9359932 0.2361614 -15.450587 7.793123 -5.290575 -8.037033 -6.0880685 -3.760046 -6.2140126 0.6930874 0.12488101 5.3571625 -0.6270208 -3.6278954 -0.3517576 -0.89951193 4.698859 5.828972 9.258329 2.868547 0.5272048 4.7541113 -0.7646071 -1.3248253 -3.2727077 2.2971694 -2.3629317 -3.1494987 -4.0492992 -0.6499156 2.6529505 1.3871815 0.4083894 5.533032 6.0149174 -1.7744468 4.4546514 3.0787542 6.1480207 -3.2972906 -2.16278 -0.98527765 -4.68685 -2.1510813 -0.8999007 -1.2881595 2.0154321 4.9605227 -3.6163359 1.0487372 0.41535658 4.2879853 1.1769243 -2.138988 0.77990615 3.8003702 -5.3787274 1.7105688 0.6121266 -1.6887445 -8.692492 6.5843053 2.118745 4.4011354 -1.4383054 -4.768096 -0.045175653 2.0746114 -1.8164264 -0.7872564 7.098267 1.1201731 4.917277 -3.8342428 -2.328803 -0.47225684 0.9360852 1.0168265 -2.6492333 0.41495058 5.6667676 -0.23894468 -0.39252034 -1.9578981 2.4906924 0.2781746 -9.556042 -1.6872897 5.6191263 -1.106844 2.9028728 -0.87807286 1.4352347 3.938833 -4.1146746 -2.110829 0.12747008 -1.6247765 8.380051 -4.551949 0.3669057 -0.21466461 5.5664535 5.6422615 5.863817 0.7070937 -11.881836 -1.9767028 4.9764447 -8.439795 10.236436 4.995753 -3.0051773 6.9742827 4.254663 1.537798 -8.704397 6.8453817 15.038132 2.194197 6.545027 -2.0653386 8.364488 10.705681 -1.2107449 -1.6973853 1.2533838 5.740704 12.810974 -3.7291694 -3.0224466 8.709989 -8.377707 1.7876134 7.1070757 2.6006339 -14.219164 -0.2778294 -1.0277998 2.2500787 11.828674 3.6863637 7.309113 -6.366379 -6.482125 2.6620002 -8.810966 -2.0631099 3.919012 -5.935477 14.299501 3.7757044 -5.4418006 -2.758449 1.6835139 3.9179106 6.625487 -4.451191 0.11849224 -1.3659971 6.9218273 4.634616 1.8037399 2.7441595 -2.0005164 -0.63800454 -4.88166 -1.2562976 5.0343547 -4.0139174 1.0157523 -1.9635136 0.7773852 -2.9801402 6.8943663 4.4830604 1.880875 0.05239299 -2.942635 5.138287 3.1120772 -1.9843793 -3.5849771 -0.9327669 -0.6835823 -5.993663 6.001421 5.7312393 3.3704412 2.9075465 -0.18789685 -1.6420313 3.3218398 5.983923 2.884277 2.7645195 -1.7281021 -0.16150922 1.8313769 3.1641564 -0.9174796 3.3387492 2.0301101 -3.266498 -2.3058002 -6.0468726 -2.023738 2.515484 -4.73163 -6.907467 -2.9100158 -2.517301 1.8555014 -2.8109694 0.004070461 3.755224 0.8609836 2.033213 -3.0128834 -1.2875665 5.385234 -0.71126044 -2.553189 -2.7654643 -0.117969036 -5.2007074 -3.9994578 -1.2171025 5.3986025 -0.97920704 1.1016127 -2.454693 0.2499084 -0.112330556 4.2359676 3.2977126 -1.6863126 3.3308983 -0.53067696 4.5239615 1.1225314 -11.155381 -2.314861 0.9652047 -3.289579 -3.8300114 -2.0953774 1.3543744 -1.7566047 -1.6714308 4.147697 0.341856 2.2368839 -0.9491248 1.7797652 1.5655224 1.3446215 -0.13581316 8.635702 5.8282228 2.1227112 -3.9545355 2.0924888 -0.14862242 -0.23588417 -5.1029243 -4.015533 1.6283296 5.0913157 -7.3397317 -1.6463075 -1.905135 6.4691668 -0.31773984 0.8541268 -3.6879761 9.038493 -2.3453014 1.854545 -4.747704 -1.9512528 -0.98257977 3.9011362 3.968956	Pseudouridine 5'-phosphate is a C-nucleoside phosphate consisting of pseudouridine having a monophosphate group at the 5'-position. It derives from a pseudouridine. It is a conjugate acid of a pseudouridine 5'-phosphate(2-).
441328	-0.38569593 3.8239217 -4.570485 -0.80055 -2.5840724 -5.5872893 -3.971107 0.0018193722 1.1309729 2.4730346 0.31606877 -3.645678 -0.4196463 2.9293284 -1.48279 -1.4463289 2.3290675 0.7021538 -4.7515473 3.8491879 0.39314538 -4.0644474 -4.483876 -3.3291662 -2.3220499 -0.56444883 0.28425127 3.0866742 -1.9431028 -4.69154 0.559133 -1.3450629 1.2275367 5.2763176 3.8945534 1.862014 -1.936696 0.10827591 -0.6551726 1.6865526 -2.4839945 4.9034023 3.3988962 1.0551018 -3.1767561 -0.46577933 2.9324539 -1.453339 -2.1222036 -0.38275093 5.304091 -0.9227305 2.1375816 2.370594 1.0163385 -0.13010266 0.025910057 -1.4693804 -0.8046164 -2.174465 0.42476147 -4.1458325 -0.9864426 5.967349 -4.693667 2.9004476 1.9721917 2.409662 -1.8709437 2.0682373 1.5283784 3.9574778 -5.188652 -3.330947 -2.2073205 -3.589693 -6.73903 2.909879 4.2199993 4.6752715 -2.3933136 -3.8413599 0.48501423 4.1139884 0.864009 0.4854058 2.6460686 3.086133 8.334997 -4.395228 -4.5612993 -0.55939484 -0.4790552 4.653509 -4.7571964 1.7794825 3.4829197 -1.8254243 -1.583943 0.21550512 4.0695567 -5.1241736 -5.282411 -0.89545035 2.064563 -1.8658264 -0.41164812 -2.3945363 -3.0070364 4.768474 0.29731026 -0.43826336 -5.681406 -2.8813474 4.8121514 -2.35626 2.5743613 2.0853937 2.43534 4.7437186 0.82407075 -2.9633117 -3.6937115 -0.6436668 3.078892 -5.642404 9.358451 3.808375 0.16076411 4.059857 4.3986015 2.4341788 -6.9038653 5.5198107 9.485924 0.51459396 2.4755838 1.6557992 6.7489424 5.1803665 -1.4551188 0.013299324 -0.9158695 1.2459049 7.473889 -5.0038724 -3.6224484 7.646803 -3.8126123 0.30974767 3.116184 -0.73221296 -4.821553 0.0014090538 0.37526497 -1.063262 6.5253453 3.2707298 4.2812176 -5.3302193 -6.1212125 0.41307345 -7.2855864 -1.1735613 -0.80097103 -5.7037535 11.830342 3.6204073 -4.003489 -0.7124388 1.3544376 0.59554255 7.658663 1.7235432 -0.59281486 -1.6267264 5.272708 7.003248 -1.976514 1.4161241 0.22619495 -0.3038081 -4.4626064 -3.3860447 1.11786 -2.3705015 -1.1760875 2.3835876 0.18535064 -1.0852311 7.4819393 1.8385448 3.782616 -0.7449348 -1.6608591 0.35922068 2.1471689 1.0812466 0.8024262 -0.2401689 -2.3849037 -5.5694737 0.031563655 4.503996 0.6142376 0.99867964 3.623286 -2.5609841 2.8699787 2.2576008 3.5810356 0.24535066 2.3532853 2.1369717 2.2092915 3.9183955 -2.290637 -0.58387125 1.6688906 -0.3577062 2.1164196 -1.6097435 -3.5977252 1.3269407 -7.051522 -2.2725587 0.49418673 -1.1891334 -3.6562545 -0.21365833 2.6295836 3.4071617 -0.66239995 -1.9412237 -0.06235361 2.2295873 1.6860261 -0.63607436 -1.2820646 -0.85389 -0.254717 -3.5905776 -2.7796764 0.18006885 0.2623356 -3.396434 3.175034 1.473702 -1.3137894 -1.1949929 5.114001 3.5704756 -2.48683 -0.23525403 -1.2055163 2.5476506 3.4535 -3.8585393 1.4904052 -2.8318675 -1.5369074 -3.9277463 -4.2856746 -1.6116997 -2.2140126 -1.3617816 1.083701 3.62383 2.3312445 1.0135831 -0.86167866 0.9757324 2.2231712 5.683486 3.6214118 -0.5479046 -0.46907854 -1.9689525 -3.1858454 -1.2513659 -3.0657148 -0.85937196 -0.08497056 0.9226537 1.7816623 -2.4360576 1.0177048 1.4548218 1.0492703 0.66151744 4.111248 -2.2164774 5.0358253 -0.24547863 2.105054 -8.228071 1.4381026 0.85567355 1.6520504 3.5052187	7beta-aminocephalosporanic acid is the alpha,beta-unsaturated monocarboxylic acid that is the active nucleus for the synthesis of cephalosporins and intermediates. It derives from a cephalosporanic acid. It is a tautomer of a 7beta-aminocephalosporanic acid zwitterion.
637171	2.664973 4.9115567 -3.0552082 -3.9752457 -7.557108 -1.7376162 -4.258012 -2.2479527 0.9796856 3.4155645 9.794528 -8.337193 -0.9808098 13.39914 2.4567945 -0.9870329 9.848523 0.30490437 -10.618768 3.519925 -0.9152323 -8.546282 -4.978424 1.0042644 -5.331228 -1.7673268 -1.3454071 12.307235 -1.428587 -5.5657873 3.0159585 -0.78831524 -1.8486233 6.186715 9.042546 3.0410867 -1.6255162 3.0906277 -2.7921388 -1.4548185 -2.0575173 2.782296 6.9999905 -8.011112 -0.35021344 -3.020336 3.1779275 -3.4254658 -1.2255023 3.0130847 7.7952385 -4.138113 1.7759218 3.5123816 -1.0052813 7.489015 -1.4858857 2.8306391 -1.8422374 -1.9039783 3.102488 -4.667491 -5.4973426 11.448129 -3.7169547 -2.4313636 4.416991 6.495569 -0.53411204 0.77872163 -2.5636163 0.8316611 -6.3190446 -2.2008412 2.7275188 -2.8516529 -2.6413794 12.516494 7.130658 9.651278 -3.5199764 -1.6298962 -0.8699279 7.9607043 1.984206 -4.0158405 0.7433982 -6.5777054 13.327615 -5.654449 0.57684654 -1.937403 -3.5298195 1.3499516 -2.5757642 8.417489 1.284568 4.087353 -4.003667 -0.12929466 0.77452004 -11.475521 -7.8510475 -0.6055491 5.934023 3.3524752 -3.345142 -7.7112145 -3.117176 5.6159625 -6.223359 0.6259108 -1.5168071 -2.2294114 7.98435 -2.0858731 -0.36855203 -2.3675601 3.4816198 7.782456 1.9414524 2.098084 -4.045587 0.24961545 7.7220936 -10.14986 9.342955 2.432966 -1.9370041 5.981048 3.2733736 -0.1427584 -11.183776 1.246883 10.856202 3.5397773 2.6524923 2.6649199 7.801455 9.785997 -5.4775605 -1.5161806 -4.9338417 2.9742398 2.0105095 -6.9169354 -7.786508 3.2084165 -3.0501814 -1.6984828 -2.264265 -1.1503181 -12.628183 4.5504227 2.7073846 -2.2741272 3.7828138 3.117191 1.499406 -6.5301 -1.7727047 2.6964793 -4.90069 -2.8398907 -3.3114758 -1.1534874 9.262332 4.795582 -4.4105577 -5.1105733 -0.36725354 5.2071657 1.4962081 -1.9773356 -4.3648114 -2.7311625 0.4055694 5.02358 -2.960154 2.1338973 -2.3866215 1.186672 -7.4751863 -0.9158392 2.7519205 -1.333768 -7.330239 7.458267 -0.22310385 0.43368265 3.6374798 4.8878016 3.8297696 -5.9020452 1.2869476 -2.078254 7.1859927 -3.325173 1.5307808 2.8245196 2.7444541 -0.9437893 2.6304467 7.8599954 2.9574893 4.1565366 3.5817928 -3.0049162 4.1410527 3.9088182 1.2080965 1.7549132 -2.671956 -3.127778 3.8907888 0.015178636 1.3758216 0.4097774 -0.101522505 4.015429 3.5915334 -6.56841 -2.4000237 -0.87549394 -3.9529326 -5.3128924 3.0319638 -0.9408712 1.685409 1.2219644 1.7379153 4.2371435 3.2453015 -4.8872805 2.834734 1.4356627 -0.49455336 -0.8829478 -1.0411673 -8.940431 -4.1823473 -2.606088 -6.477366 1.0571023 -3.7002075 -3.1886668 1.1642401 2.8184524 -3.6316366 -4.1300573 3.195855 1.7447546 1.1918902 0.04786601 -0.5461303 3.714417 3.4333754 -2.333503 4.0156417 -1.5914776 -6.287293 -3.1009285 -6.0871105 2.8206756 -3.8188636 -0.9119842 3.271661 0.84090126 2.9490414 -0.3851455 3.14215 -3.924778 -2.5416772 10.8257885 6.8258095 -0.9807757 1.8205409 4.7621217 -1.4370589 -5.863269 -13.744207 -3.993289 -5.644234 5.644337 4.078152 -5.113707 -6.580187 0.70849925 9.555523 2.853414 3.2535312 -0.2474523 11.971017 0.41992682 -3.1099596 -11.516069 1.6929598 -1.6509972 0.62355995 8.336594	Komaroviquinone is a tetracyclic diterpenoid isolated from Dracocephalum komarovii and has been shown to exhibit trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a tetracyclic diterpenoid, a bridged compound, a lactol and a member of p-quinones.
70698346	0.5627127 7.9132485 -5.5120387 -2.7334232 -2.5875278 -1.1260836 -5.5345945 4.8138723 0.87239397 1.8068273 7.4367695 -9.104481 1.7132437 14.597338 1.4417931 -3.7156425 4.0173135 1.0260425 -12.501355 3.643659 -3.2334435 -3.2942364 -1.6331356 -2.9050398 -3.5934541 -1.0101396 -0.13789998 6.319022 -1.8088629 -5.824993 0.6644506 0.101862386 3.318239 7.7517605 4.015242 6.386003 1.2950743 1.5816789 0.14100824 -1.6790316 2.5382104 2.623143 0.4093846 -5.6472955 -2.7475326 0.76691294 6.8477645 -1.819177 1.7631552 1.7870693 5.1570582 -1.8126062 1.2695903 5.0770946 -1.1292523 -1.6069671 -1.8303193 -6.0788455 -3.834134 -0.1773802 -2.0452046 1.2227716 0.057337105 1.1174526 -4.880286 -0.21855916 -0.119595975 5.787295 -0.4089948 0.6391338 2.097084 0.95720834 -3.3021522 -3.5540712 -2.3867278 0.4355962 -4.349203 6.0141034 7.845421 7.4079742 -0.032023814 -5.203825 4.5194416 3.3368478 -3.114796 0.7162609 0.66704524 0.3571431 5.0847754 -6.6786947 -4.639246 -2.5883696 0.8661836 -0.045103982 -0.6684055 4.3954716 1.2356076 0.44858998 -2.7036047 1.9599183 -3.3925793 -6.8984876 -6.529454 -0.6327882 4.308767 -1.339359 1.834616 -2.2804327 -0.3666551 2.910669 -3.5267544 -2.4270904 -3.8384547 -4.615909 6.697353 -2.465633 3.7553742 1.4489954 2.254763 6.099039 3.737911 -1.3810066 -7.502325 -3.5629816 6.1906543 -5.085065 9.766674 2.4442475 0.007446248 3.7046032 5.1337237 0.5186067 -9.604661 0.6991891 9.854668 1.4539726 3.068847 -0.59322846 5.497087 9.744963 -1.2826154 -3.5658047 -3.5574956 5.379142 7.2021613 -2.604845 -4.042469 5.233429 -5.7557793 -0.9105129 5.5499964 0.24373864 -15.265562 0.23469032 -1.646661 -2.4535546 5.3490744 1.8162687 -0.22760971 -7.9612617 -0.39944026 0.22888546 -8.560557 -2.285459 4.893035 -6.7046003 6.8600307 5.008905 -1.2404981 -1.2857198 -1.1027228 -2.7054129 6.5197845 -3.1950579 1.8943536 -2.4046412 4.045453 1.7967947 1.5194999 3.418407 3.3385146 -1.4018706 -1.4005814 -0.9095069 3.7340648 -3.0671492 -4.345677 5.0278163 -0.5330596 -1.6920459 7.433764 0.8990188 -1.3455528 -3.0813313 -3.2239954 -0.8063761 -1.6074893 -4.050619 -0.9668827 -1.3940512 2.764729 -5.289071 0.7411059 2.7106652 -0.15675573 4.852227 0.2711339 -4.4317727 7.491585 2.1653483 0.9358243 8.091623 4.4642406 7.1206098 4.9138927 1.6925184 1.4946449 5.865307 -2.816518 -1.6657257 0.84399253 -11.397423 -6.3530474 -2.4069452 -7.4921303 -1.2746861 6.5164423 -7.523446 1.1769358 -5.7256827 0.06479649 7.452295 1.0198629 -3.4202404 -2.2225246 -0.40075296 -0.23938093 1.1776459 4.484175 -0.2768824 1.6830363 -9.24131 -5.213623 -1.2307698 -0.61081284 -1.4659874 4.4293633 3.013265 -2.3273747 1.9886872 3.4549525 3.4610012 5.7428813 1.2073939 -3.4436154 0.16265678 2.489484 -3.2493858 0.7153807 -6.2318316 0.29419377 -3.0049477 -7.4099193 5.838394 -7.4160843 2.4199133 -0.8493912 -0.92148155 -0.2796995 3.3582325 2.2273097 0.24136448 0.30375245 4.7899785 7.2377605 -3.8680084 5.9172535 2.783649 0.7575645 -2.561103 -4.9465075 -4.9568453 -3.088505 5.9396806 3.7837505 -2.4955804 0.022383057 0.9109847 3.7531948 -0.6788428 -1.1427872 -0.4364596 6.929035 -5.415476 -0.3235079 -3.5817482 -0.4304915 2.3357863 -1.796361 1.4915593	7,8-dimethylisoalloxazine-10-carbaldehyde is a flavin carrying a formyl group at C-10. It is a flavin and an amide. It derives from a 7,8-dimethylisoalloxazine.
86289138	6.1711817 11.518594 -0.35421795 -0.97406745 -0.8267239 -12.988745 0.7401316 6.8834167 11.36335 4.1468678 9.009221 -7.1569285 -4.39897 15.58901 3.1456723 -2.460901 7.6049113 -1.0936338 -22.204 11.772048 -9.027486 -14.286969 -11.628055 -2.13295 -10.436299 0.63465726 -1.8120644 12.253211 -1.8492199 -9.917476 1.4354901 -1.736821 1.099881 9.91854 16.25285 1.9153782 0.23484841 9.841929 -5.0470376 -4.226657 -6.880346 7.2633724 2.0693417 -7.5123987 -5.338135 0.05487569 3.973954 -0.25620735 1.2726623 5.1553574 12.672701 -8.701819 7.937219 4.0943274 10.085903 -2.8287494 -3.8187869 -0.80086076 -10.884604 -2.4204755 4.454335 -2.8811421 1.5932316 11.158921 -4.5877137 -1.7746712 3.5010114 5.860339 5.2239714 -4.7233176 -0.8398744 3.3745902 -12.810734 3.3580427 0.8303045 -1.8956164 -14.613073 9.509661 5.094171 7.305471 -6.870301 -7.4669547 0.40364128 4.346485 -1.8237184 -3.7194302 10.53842 1.5968717 10.101808 -5.912895 -2.8009245 2.836262 1.6124976 1.0537183 -7.6571827 4.1523447 8.846781 0.13175455 4.142569 -3.9088328 5.194661 -2.4622474 -11.940465 -1.1712395 6.343283 1.3573084 1.5502244 -9.190436 0.067117706 11.646998 -10.297562 -0.9175657 -0.39780834 -0.71493816 15.110622 -3.336871 0.04875958 -2.3452377 10.138059 5.14277 10.815685 1.3006084 -15.771258 -2.1748538 9.693357 -18.752068 17.502655 6.8118 -3.078799 11.782867 5.040638 2.0623565 -16.789528 13.529234 18.962208 3.318652 12.3684635 1.8650969 13.2385235 15.881985 -0.5877084 -3.663358 -2.6559367 5.0328946 17.336273 -6.5800943 -3.5724504 18.492775 -11.667604 0.5600894 7.141462 5.5504265 -19.251656 -1.8958629 -0.41761753 3.3524096 13.720209 11.10221 10.561912 -7.0227485 -10.690304 0.86269677 -16.795372 -1.4815793 2.752652 -8.253995 20.409904 9.053306 -15.596187 -2.8141358 8.018746 9.677109 7.3281593 -4.062343 -2.8408659 -4.7720447 13.126418 9.6954 6.296739 3.081031 -5.1850014 3.3941386 -5.791148 -1.2971506 3.3260884 -5.1939397 -2.160279 -0.71671236 2.141029 -2.1127462 6.7191668 7.882255 1.4675987 -0.3778971 -2.732873 3.7053638 2.279068 -5.118526 -3.4910638 3.2035606 -3.7693915 -4.447824 6.216596 12.438329 7.6964808 5.3665776 1.4711725 -2.7317953 5.353932 9.796256 2.6645646 -1.0767691 -6.329261 0.9300659 -4.124332 4.152679 2.0224142 4.728009 3.9662097 -2.6109369 -3.189236 -8.536752 -3.5587547 3.3790586 -6.9213343 -10.540019 -4.877353 -3.3578606 2.4517243 -1.6391108 0.9146603 7.20159 1.6457518 -0.25744188 -2.6089218 -0.73886824 8.802787 -2.2577367 -5.7317195 -6.145461 1.6608772 -4.042243 -4.98457 -3.0273833 5.405694 -1.8933527 2.7966976 -0.6156578 -1.8039298 -3.5113626 4.3152485 4.303751 1.4635636 1.7490151 2.1755612 8.684935 -0.05002583 -13.365447 -2.2846227 0.7965149 -4.7789917 -0.8219872 -3.5883527 -1.0294201 0.79811895 -4.286955 1.6443983 0.38974792 4.0861745 -1.1181597 3.1008105 1.4170871 4.4504786 -3.3743079 13.497472 3.8614814 3.401953 -7.5727735 1.0330777 2.6884332 -0.113469504 -8.491478 -7.52566 3.819895 5.7636642 -10.59713 -4.3054314 -4.982205 7.938643 0.054253086 2.3268118 -5.574025 15.893846 -5.984579 0.5155972 -11.43767 -6.2409663 0.76564956 1.7788821 7.9771233	DTDP-beta-L-evernosamine(1-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-beta-L-evernosamine; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-evernosamine.
67519	-0.29900384 2.6566076 -0.22120109 -0.66885203 0.7303693 -0.7090008 -2.601731 1.2346191 0.28405437 1.5845349 0.8747325 -1.1546166 0.70380145 2.5004797 1.2321947 -0.13716364 0.07439341 0.6128282 -2.5206041 0.6432774 -1.3115668 0.42141652 -1.0625036 -0.9615043 -1.7275717 -0.11010881 -1.2883899 0.07238534 0.05142401 -1.1244733 0.40958974 1.5380999 1.1887333 1.509473 1.4814796 0.77234095 1.1403811 0.97259545 0.9433153 -1.5599836 -0.17744139 -0.41085705 -1.3002317 -0.4592493 -0.92959106 -0.11299677 1.4940538 -0.45759276 -0.16309924 0.29777965 1.2472596 -0.47049576 1.262112 0.8429546 0.55191946 -0.24426974 0.2823621 -0.9368821 -1.7619339 -0.35709712 -0.18552265 -0.8342842 0.8744355 1.3529214 -1.2441895 -0.91562593 -0.9845629 0.60548997 -1.0617404 1.3393911 -0.67032176 1.0183434 -1.464084 -1.5110887 -0.8741086 1.1522526 -1.4880197 0.6835958 1.712319 1.3146422 0.8322382 -0.28764495 1.8732775 1.4257 -1.1979952 0.6309143 1.6126469 -0.105984 0.9893401 -1.5377958 -1.9377395 -1.8403525 0.2144086 -0.4216351 -0.618361 0.7026584 -0.19066012 -0.47819507 -0.23293814 0.047636274 -0.29998875 -0.59438384 -0.99861073 -1.1425273 1.4402164 -0.68136144 0.8862721 0.40551168 -0.055751026 1.5368586 -0.6827439 -0.82163703 -1.3998221 -2.1258955 2.2906516 -1.3188455 0.91823417 0.881603 1.5946817 1.9162586 1.4473147 -1.0348579 -3.5336387 -0.38328087 2.9678638 -0.8330982 3.7923717 0.30840415 0.7644554 1.639615 0.70182806 0.35123062 -2.3522623 0.9219353 3.5902922 0.1685267 0.16146071 -2.1710935 2.0577588 2.5081635 0.30573747 -0.6149448 0.48891824 2.1315348 1.3728873 -0.84287035 -1.1212345 1.6376431 -3.2444167 0.92027223 1.6316767 -0.08064923 -3.7286582 -0.12582825 -0.6752495 -1.8475443 1.573906 0.64619684 0.96985424 -2.9652774 1.136003 -0.06003119 -2.772598 0.23906156 0.5628153 -1.8553842 2.1380792 0.47442156 1.3110833 0.022165248 -0.38291982 -2.325669 2.170879 -1.4575009 1.6399447 -0.30142888 -0.11352556 -0.95331395 0.9165035 1.3899966 0.6925515 -1.1356828 0.78739387 -1.1228044 2.9903083 -0.93956715 -0.9134164 1.0717293 -0.33603534 -1.3445032 4.650164 0.34626362 -1.6140496 -1.7630643 -1.0539504 -0.57100403 -1.1605992 -0.88918054 -0.07362197 -0.87925583 2.2205095 -1.9021314 1.1774845 1.103676 -0.08081174 1.9923005 0.08313901 -0.8400383 2.3559332 1.5184597 0.25246975 3.200909 2.7120633 3.2060726 2.2139733 2.2835379 1.3513168 2.2373345 -1.1803893 -0.106259026 0.9077575 -5.455941 -1.3865368 -0.9047192 -1.9899272 -1.0481632 1.8323045 -2.595623 1.5745419 -1.906878 -1.7786515 1.6301633 0.3087105 -0.9033914 0.5104533 1.2435772 0.38149792 0.57870233 1.8262736 0.2261571 1.2472643 -2.3583996 -1.8291708 -0.06488074 0.089014634 -0.4337181 1.6751496 0.124923185 -0.19192748 -0.8169601 1.2114807 0.5857661 2.0085871 -0.42685515 -1.0062859 0.8011502 0.9934335 -2.8560517 0.2706731 -1.8722869 -1.4546299 -0.3175047 -1.3600705 1.9306676 -1.9565399 -0.5978162 -1.0536394 0.63689524 0.69937325 1.1968639 -0.256314 0.91612494 1.1242678 1.5710397 3.264544 -1.9932332 1.2532535 -0.24726465 -0.7487745 -0.6473783 -0.03626974 -1.1034131 0.18226624 1.2040347 0.6321109 -1.8632927 0.4229132 -0.9359715 0.13906933 -1.968912 1.2966806 0.2545988 0.83621883 -0.53243935 0.37028086 -0.8220068 0.3738606 0.9381376 0.12371438 -0.27881795	1H-tetrazole is a tetrazole tautomer where the proton is located on the 1st position. It is a tetrazole and a one-carbon compound. It is a tautomer of a 2H-tetrazole and a 5H-tetrazole.
135421442	0.19836922 8.582428 -5.2020826 -5.2833867 2.2719467 -7.9855113 -12.16905 6.7136517 -10.45957 5.6232705 10.155266 -11.195131 1.3435862 12.019418 5.5014825 -3.587286 6.9258685 2.2777157 -11.601725 7.0317507 -9.511488 0.6888169 -3.3554919 -10.9775915 1.1152588 -1.7645574 0.44448155 12.569659 -7.2754593 -6.833247 -2.9621966 -1.0582707 2.928749 7.23468 0.6687548 6.1479096 4.0191107 4.7443166 -0.19324106 -0.5914736 -5.043749 1.7265625 5.103236 -3.458631 -3.7663338 -2.3584275 13.42809 -8.118331 -4.242509 5.269171 9.852681 2.2720723 4.377905 3.9274116 -4.7481823 -0.7009042 -6.8939114 -5.955242 -9.11782 -0.41989443 3.1972158 -2.0312333 -1.5360304 3.6540678 -2.823191 5.5753026 -3.0535126 1.5934465 -0.59292895 3.605258 0.5828483 1.3015872 -3.8004649 0.17251255 -3.609665 -3.9576476 -5.3160615 12.369611 11.935034 14.338267 0.75130624 -8.046389 0.7122965 5.202474 -2.0122468 -4.881701 2.0749135 -2.054025 15.293047 -4.1740627 -1.521373 -8.282585 -4.1538057 3.8534029 0.09847203 6.0100765 -0.60352564 -3.6056144 -11.514876 3.4585903 -5.963977 -6.8157697 -11.891578 -2.6579838 6.9566107 1.4894277 0.02303864 -7.9078856 0.2519753 5.2204475 -7.948606 -4.5912895 -6.062522 -3.504273 12.223876 -6.985955 7.0383487 2.467768 1.3633407 13.698662 2.3935716 -2.511809 -10.009944 -4.1717844 14.615708 -9.283425 10.200225 9.024354 3.288226 6.244077 10.452889 0.54712844 -15.288762 8.199284 9.742932 2.8285782 -2.6569207 -9.846983 2.8838444 9.104396 -5.4841213 -1.52709 2.571556 6.9299855 15.534859 -7.3243546 -5.4363003 7.245458 -9.557819 3.994396 12.4298935 -7.087273 -14.800773 0.9904615 -3.2186887 -2.0788329 5.6381207 0.32813555 3.253869 -10.710905 -2.4761393 -1.9577332 -11.509833 -4.6598797 6.82647 -8.038418 16.877533 6.853047 -5.2923675 -6.9198833 -2.9793332 -2.8471391 10.806812 -2.732386 4.263431 -3.40447 6.3714333 1.7964725 -11.10583 -1.2413793 13.596143 0.75450206 -7.598388 -0.35194832 8.13659 0.64324135 -8.225959 5.1608515 -3.3646636 1.5110976 15.245296 -1.4803067 2.245678 -3.4520125 -10.634596 -2.9036481 5.414145 -1.1903796 -0.9353744 -1.7410868 2.634376 -17.618507 3.6701002 5.5201106 2.3053033 5.6671777 3.1793149 -2.490915 9.558423 8.5340805 -3.1792185 11.06497 3.2707849 3.0446615 11.08075 1.9794683 -3.3210752 0.5684764 -4.1247883 -3.176554 4.5709896 -14.069734 -11.447628 -7.826848 -11.33882 -0.14568022 8.95723 -5.4120727 2.4651566 -2.785932 -0.88992274 10.401474 3.4252973 -2.1725125 -3.318862 3.0500228 -3.1505756 1.6708384 2.2863686 -2.492644 2.0191016 -10.572955 -6.7991557 0.093562774 -5.361524 -3.8867762 9.314588 0.38139325 -7.624055 6.4307733 6.3037086 10.648643 10.21927 -0.75011647 -10.222438 1.0462651 6.2304187 -8.011501 1.8298353 -12.476256 -1.8249454 -3.4353411 -9.861381 5.8049493 -11.582257 -2.938521 -4.179085 1.7875113 4.5268555 9.687739 2.9318633 -2.8839843 0.21205929 14.648748 16.844255 -10.502139 1.6147748 6.5109043 0.24013609 -3.1344242 -14.440757 -13.144766 -8.823993 10.508754 8.27669 -7.101422 8.104015 -2.6486747 8.589714 -0.2975147 4.587726 0.1847425 11.759834 -4.0144377 2.7555382 -6.962398 2.1522598 1.5980254 1.6909937 7.0414467	Hesperadin is an oxindole that is indolin-2-one which is substituted at position 5 by an (ethylsulfonyl)nitrilo group and at position 2 by a methylidene group, which is itself substituted by a phenyl group and a [4-(piperidin-1-ylmethyl)phenyl]amino group. An Aurora B kinase inhibitor, it is used to inhibit chromosome alignment and segregation. It has a role as an Aurora kinase inhibitor. It is a member of oxindoles, a member of piperidines, a sulfonamide, an enamine and a tertiary amino compound.
1645	-0.6179276 3.2399156 -2.1594782 -1.7127609 1.4694953 -5.452616 -3.8462162 2.4101737 -1.8720657 2.3069956 2.0889971 -4.1966925 0.25039637 0.92300534 1.0908298 -2.1432521 1.4034956 -0.6284429 -5.8244557 1.7474382 -1.4440858 -1.6224178 -0.6090108 -2.3569586 1.035951 -0.13442586 -1.0867982 2.5669787 -1.0891593 -3.7481842 -0.83019125 -0.85754013 1.6356127 2.5433843 0.17473555 1.6915777 0.112673074 1.4785604 1.1255318 0.5622446 -2.5049534 2.1308048 0.49306503 -2.2507052 -2.4573867 -0.88684547 2.296885 -1.2356591 -1.3254985 1.8818749 3.0840108 -0.4192555 1.123894 1.1143887 -0.9849396 -0.4798681 -1.9481647 -3.681314 -2.6746383 -1.1211348 0.65827465 -0.22947516 0.5239397 -0.25766504 -2.1099682 1.8380978 0.51390994 1.2167507 -1.6723969 2.5869389 1.4962649 1.194238 -2.6519563 -0.05735076 -1.4834001 -0.87623936 -1.9886949 1.8108703 2.6598983 4.7494802 0.5931103 -2.725732 -1.0401559 1.0347967 -0.47376153 -0.9205923 0.38932368 -0.3817779 1.9901115 -0.37942612 -1.6106527 -2.218269 -0.8186599 1.1353227 -0.055607773 -0.3662667 0.3555255 -1.3521193 -3.4654438 -0.5928137 -0.54349846 -1.3037345 -2.3926206 -0.33425087 1.6242739 -0.08474323 1.5773356 -2.459741 0.6595129 0.4372474 -1.1384758 -1.700961 -1.8704699 -0.58103025 4.8056507 -1.2796463 3.9853108 0.87518597 0.36189649 2.954483 0.44674593 -1.931713 -2.4886005 -0.17096618 2.2448673 -2.0213351 2.9314644 2.758366 0.4506655 0.7414212 3.5920653 0.8410678 -3.2773535 1.8305725 2.9939368 1.0812558 -1.619525 -1.1760546 1.407708 2.6277554 0.23954466 -1.064148 0.042020664 0.84589094 4.754282 -2.2325273 -1.0359285 2.1609807 -3.919024 0.92029524 4.8917828 -1.9216753 -4.6544867 0.13589494 -1.0191679 0.58812517 2.9601078 -0.066358715 0.6962302 -3.8177557 -0.76663053 -1.7527611 -1.1130286 -1.5521966 3.171267 -2.6577723 5.917116 2.2489471 -1.8423668 -2.288983 -0.8682382 -1.0469229 3.7986383 0.03957171 2.2684827 -1.7556802 2.3447115 0.2366556 -1.7520285 -0.9911001 3.0845444 -0.8234504 -2.584964 -2.091512 2.211361 0.5898398 -3.4651136 0.44929522 0.55100733 0.39420345 4.9286923 -0.9748661 -0.38358176 -0.11018562 -4.2230163 -0.28841448 2.1845467 0.031211972 -0.14384425 -1.1049442 -1.1602914 -5.2554183 0.14321257 1.4822506 0.3747307 0.40662265 1.7401083 -0.5914951 3.672739 2.0934658 -0.82597476 4.4519887 0.8416909 0.6869121 2.743313 1.3006748 -0.91946113 2.214747 -0.13448125 -1.3526223 1.2807046 -4.7332764 -3.9480393 -0.53004646 -3.4702938 0.65507185 1.4522972 -2.6405683 0.12724909 -1.3401786 0.9713286 4.559614 -0.5318121 -0.5896403 -1.3559353 1.6462088 0.25693715 -0.84652424 1.7814307 -1.0707659 0.9385506 -1.0119177 -1.8373443 1.6054505 -2.091281 -3.1136658 2.3438993 0.26523867 -1.0093266 1.1368804 2.2281208 2.316078 1.0073464 0.9389851 -1.376742 2.4357285 1.3508036 -2.1134224 0.92499673 -3.8407211 -0.22201021 -1.840934 -2.5553823 1.518353 -1.5361712 -0.62994194 -0.6027997 2.321402 0.42577696 1.9762515 -0.48192978 -0.097460926 1.5767924 3.3553371 3.7968218 -2.4133804 1.8702557 2.2372189 -0.4233348 0.03003779 -2.1706626 -3.8778055 -0.56771684 2.1137452 0.8456029 -2.4163024 2.487743 -0.15476659 0.8381082 -1.9979383 1.8207263 -0.09749981 2.0251372 -1.0443239 0.8848693 -2.514117 1.7312387 0.6244335 0.37750793 2.6855311	3-aminobenzamide is a substituted aniline that is benzamide in which one of the meta- hydrogens is replaced by an amino group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a member of benzamides and a substituted aniline.
71728412	-2.8202875 8.860495 -1.0980773 -15.947879 -2.6447425 -16.156122 2.238359 11.177496 -5.604271 1.1409458 3.7831244 -14.284276 0.89141726 -7.825439 -4.173675 -9.589721 0.68144435 -0.47758678 -14.330364 8.8133955 -12.634843 -15.482233 -6.5646667 -15.542135 -4.641032 6.7146325 9.229966 4.8933115 -9.22213 -16.307163 -2.7950354 -8.69851 5.1761165 15.358694 5.4241815 11.408686 -2.8998754 12.307123 2.352461 19.74303 -6.324499 -0.58445835 -1.5292995 -2.2885473 -20.359253 2.6323967 -2.654339 7.3524985 -8.3242855 12.764743 10.17293 5.3573246 2.7884061 10.629048 12.462385 0.23505792 4.358589 3.0149095 1.6928786 -4.4123564 0.15504575 -9.854946 12.48963 11.455042 -11.267829 9.4928255 9.81229 4.4847918 4.2701926 2.571376 5.138826 11.133069 -13.246969 2.0211434 -9.112231 -4.1619606 -9.272689 0.048037082 0.50334597 10.189472 -16.041494 -12.002051 -4.3745017 10.399942 9.718701 -8.330691 -3.329698 11.347766 10.520156 0.51988596 -0.16407055 3.2799098 0.29889235 12.177305 -0.6866533 2.692381 3.4591353 -4.7100854 -8.552134 2.2467809 4.536997 5.1260366 -10.675809 -10.43725 -3.804044 -3.5911922 -8.697661 -0.14658087 -1.821639 11.005882 -10.600399 -5.064535 -11.5092745 2.8712814 -1.5216234 -4.4638395 3.5499706 10.319121 3.8657882 13.127906 5.3800216 0.81512 -9.4678955 -4.4820914 5.4059253 -10.189942 18.627995 20.300196 -5.05373 4.0888367 17.116024 2.7383668 -10.599207 11.590874 13.005424 -2.9899032 -5.1552124 -0.9121161 29.728813 -2.1475034 -2.080419 -1.5106533 4.3108964 14.867395 18.993557 -22.405582 -6.2267394 9.878232 -10.032409 3.3899403 4.5464296 -3.6127808 -12.09302 4.90267 -1.1164169 1.8937122 18.230616 9.170158 17.003792 -4.647926 -22.907408 2.2439055 -6.6089306 -11.144649 2.910114 -14.25567 21.145828 9.288983 -12.179361 2.2041388 -0.84620047 9.35582 4.728692 3.1810021 -2.031029 -5.5768266 25.792263 17.640524 -19.17345 -22.191994 12.696201 -7.3375716 -14.4615755 10.160074 13.115335 10.165893 -7.3712144 2.0347266 6.497553 11.299951 15.823069 15.9294815 5.2161937 -9.48426 -6.040713 1.733983 6.7480173 9.071183 3.8566923 -5.285127 -14.860471 -3.7077613 4.6913204 11.363871 -3.8589895 -7.2792573 9.533284 6.1027412 8.737772 9.471604 2.4832985 2.2235005 1.4937867 -5.6629033 10.136574 2.9283 -18.064795 -4.8261113 13.316545 0.5310095 -1.9259942 10.972158 -13.004214 9.648048 -21.56474 2.2959874 -6.5393248 10.738603 -13.122934 8.656899 1.0196539 3.8070326 -16.890461 -8.127331 3.869322 4.669234 11.025613 0.38566658 -5.862088 0.6224344 4.5542245 0.83351356 -3.149195 -1.5334727 4.7505727 -10.635447 -1.0388088 -4.085911 -9.942574 4.1430883 17.253408 5.4119606 -3.7188547 7.053033 -5.8882995 -1.8406193 18.139843 -7.193536 1.4541543 -3.8104506 2.5832117 -15.357447 -1.6075773 -0.33697608 3.3226464 1.4971986 8.116177 2.7013624 12.233152 -11.410131 -6.167547 2.3842108 10.221574 11.724784 12.74299 2.275868 -6.0071445 -1.7247735 -5.377187 -3.9143784 -13.620847 3.3552935 4.9405866 1.1808995 13.689897 -1.8108503 1.3480573 0.72636044 10.243989 -0.79312897 22.98528 -6.764623 11.362975 -5.81446 -4.221252 -13.965327 4.890442 -1.2044003 13.849213 6.8360195	D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-Glu is an oligopeptide comprising five D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.
1563	1.2043816 2.7727702 0.21154869 -4.3848114 0.7419646 -4.1513433 -0.9467878 4.2147017 -3.7406304 2.113131 3.2180552 -6.9558764 0.83396614 -2.1176307 -1.5929916 -2.465933 -1.3838019 2.6021736 -6.8560805 0.38496166 -4.576518 -4.027488 0.085595965 -9.039064 -1.885797 4.7072296 0.9126349 4.685615 -4.041822 -3.804699 0.56101704 -3.3598373 -0.13961224 4.4997396 3.9819026 4.630665 -3.4346592 8.547369 -1.5829283 6.025433 -2.15242 -5.191395 -0.38692605 -1.3895792 -6.6659403 0.27558497 -1.7612915 2.2839556 -0.7144132 4.9893975 4.5163746 2.869176 3.0876637 4.168726 3.4310513 -3.7300682 1.4299711 -0.43582237 0.85923666 -2.04028 -1.5953832 -7.63578 1.8814305 8.582131 3.1334138 1.198536 0.34740564 -0.88441235 1.4041686 -0.8010987 0.4663682 -0.67155266 -3.3244457 3.5389967 -1.6675813 -0.14089337 -0.7237303 3.422973 0.82690966 1.1778055 -5.0476775 -1.6968838 0.53482854 4.6595707 1.8116587 -1.812434 1.888293 2.4414496 8.118518 -2.9304771 1.8648207 3.4249804 2.8856857 -0.14608198 0.85453784 0.38077766 0.5728102 -0.5500404 2.0364633 4.614081 3.7123923 3.1512156 -3.8238897 -1.6450537 -4.8523045 3.0869412 -0.4793467 2.436993 1.5322242 5.53619 -3.217358 2.5891008 -4.934242 -0.8673183 0.64556706 -1.3215451 -0.5017746 3.3965132 4.285624 6.5352535 6.7200756 3.168396 -5.2980766 -1.0565017 1.8098234 -8.016578 4.894344 7.515341 0.053347252 2.867379 7.8718934 -3.2306166 -3.624714 3.0091891 5.1887865 -1.271492 2.3091884 1.7652187 10.029425 -1.0126603 -4.6698265 1.0126324 0.06291425 3.9688346 7.979686 -10.304684 -3.6419191 6.2339783 -4.4350553 1.6176659 1.6317139 -0.5967499 -5.1994042 2.4029152 -2.5251462 2.3649516 5.2750754 6.569461 8.792905 0.06534039 -6.516842 1.6096866 -3.451691 -4.973872 4.3150787 0.2649192 5.4070454 5.582789 -3.2624712 4.1140647 2.0787988 6.907076 -0.4112186 0.6086679 -1.9704337 -0.629486 9.984653 4.740905 -8.72668 -9.7230215 1.4506692 -0.064679146 -4.6406045 1.6415311 5.511055 3.3256598 -1.9629987 0.113464445 4.1681027 6.0541434 2.3589277 8.512459 -1.4723828 -1.2513702 -0.40018785 1.1910839 0.80016786 4.4991364 3.004537 0.26085928 -4.6505156 -0.1585798 2.1383328 2.4130723 0.76518184 -4.9473124 0.8309873 0.36843094 1.0594839 1.3702856 -1.5061507 -0.67062414 3.1134613 -5.2056327 1.0527153 -0.42754787 -5.8872676 -1.6643101 5.974041 -2.900446 -2.7884057 4.068491 -3.5631158 3.7249274 -12.092368 1.1685758 -3.9616752 1.2469103 -4.6972976 5.27837 0.21175969 1.9219484 -3.8286226 -2.7278297 0.8593242 -0.10052889 6.516818 0.29903385 -3.239445 0.33259934 -1.1233784 -1.6763773 2.2495854 -0.88947797 2.812666 1.3222656 1.3078501 -2.1835604 -3.4970198 4.077317 4.4719377 -0.099612355 -1.4535259 2.6585636 0.08192217 -2.0518243 4.1216974 -4.9089136 -3.884121 -1.8625765 0.88602525 -4.070791 -0.8497289 -3.0564802 3.0009162 0.3996623 1.6858268 -4.3648105 5.4722114 -2.66189 -2.4708138 -2.6988206 0.39888194 2.1206386 1.5879018 6.305471 -3.1162999 -2.7979798 4.080801 -2.886745 -4.198474 -0.80187285 -1.3406279 -0.8115561 6.437567 1.858632 0.9248952 -0.358936 4.425908 3.6898963 6.10178 0.6446223 4.629302 -1.3824471 1.0725117 -5.992771 3.1794164 -0.81548315 3.7284315 3.4839203	2-hydroxymyristic acid is a long-chain fatty acid that is a derivative of myristic acid having a hydroxy substituent at C-2. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It is a conjugate acid of a 2-hydroxymyristate.
14777879	0.7741305 9.663465 -0.18207154 -11.565284 5.6435695 -15.733883 -10.627283 8.914568 -14.917704 9.421696 19.90554 -13.907825 10.943375 4.706562 8.258591 -6.964438 4.435617 2.5684583 -18.258091 9.319697 -9.975162 -8.9337635 -1.2005322 -22.043373 -1.5004709 4.222718 8.508905 18.001736 -8.345197 -10.751243 -2.4446082 -5.435116 1.7222276 8.896203 6.5686793 9.216103 5.312222 11.176067 1.5895876 5.473213 -4.3140674 -1.9528056 1.215387 -7.946348 -5.2453456 -1.1715184 9.171776 -4.8208385 -4.3419013 7.113457 13.624066 4.733773 1.8046331 6.2157497 -1.5739285 -3.9513402 -5.514248 -3.0241027 -0.8113924 -2.1563897 -5.3485446 1.0151272 1.5451454 5.0224977 -0.27836138 4.3743963 -0.012179576 -1.5780218 0.26953757 -1.606093 5.055028 2.7130768 -7.2904196 5.6910853 -6.882353 -6.0312 -12.2934885 11.811331 13.523345 12.724919 -2.1016996 -7.7386665 -2.113076 3.3775496 1.0809052 -4.1725736 -3.791614 -2.236614 15.319746 -5.811617 0.21324864 -5.653834 2.4100199 4.433599 -0.50504667 -3.0639906 2.0416846 -4.1469097 -11.461905 4.7284484 2.6616955 -4.056596 -10.3660965 -3.3757124 2.1800244 5.6806116 -0.1452919 -8.586545 4.665778 5.6472383 -8.956445 -5.385614 -13.392714 -7.82207 10.645077 -6.156916 3.6848075 8.262627 0.080501705 15.561385 8.430546 -2.7625053 -5.4329057 -4.976622 14.875135 -17.788279 9.845295 14.140888 -1.7481017 7.2038894 11.456524 -4.8529854 -15.303168 3.2459912 10.32357 3.5727732 -2.8250203 -10.408313 11.820727 7.985626 -2.2861795 2.3471744 2.3223014 7.948927 16.36318 -20.066727 -5.365966 7.864408 -11.593011 1.3871484 12.003561 -7.6572094 -15.636535 6.2543383 -4.6173434 -0.93557703 5.368522 2.7746835 8.774513 -13.228805 -8.211525 0.6645046 -3.145855 -8.133131 15.881781 -2.2956827 15.895231 13.654536 -8.156092 -4.3343873 -1.545714 7.370824 7.515007 1.901897 2.636641 -4.9259214 13.902223 1.0052496 -17.265442 -4.267356 14.260103 -4.4344254 -15.838801 -1.2851529 7.4898777 1.582818 -12.755041 1.1168816 -4.513627 3.654853 14.327978 4.096541 0.9004992 -1.0067174 -5.6676965 2.5696485 14.077767 1.043121 3.3446424 0.14793454 -0.31928617 -15.280164 4.688796 5.862783 -0.041055173 -6.3983936 3.1947432 -3.3372684 11.456421 2.6613197 -3.7562702 12.007895 10.787751 -5.742345 10.452057 1.3560634 -7.347677 -0.8412448 1.5157026 -5.1974025 2.7381082 -2.6970756 -16.712542 0.24267143 -14.823671 5.2265134 5.520739 0.93088585 -1.3004209 -0.07986226 3.2515533 15.097752 -1.8655615 -7.3146596 -5.077953 -0.0577012 -2.6328974 -1.8540335 -2.3818493 -2.960977 0.5641904 -3.3323185 -0.59017605 -2.5479622 1.3195512 -0.92338157 1.4562333 -1.3856227 -8.585081 9.392818 7.5946198 9.836357 2.6473944 2.5289154 -8.417695 -5.141786 11.04353 -8.371902 -2.4589636 -12.1420355 2.497015 -11.004894 -10.719675 -0.25811353 -8.823703 2.8658352 6.0703015 2.2805133 6.7317715 2.650842 -1.2163714 -4.440498 3.86072 13.375621 9.915428 -2.601495 1.4599026 9.226359 5.1928835 -1.6740373 -16.393576 -6.436494 -6.6929164 9.047842 7.870669 -0.649387 9.450401 -0.8766317 9.11638 4.6251173 5.209664 2.6876354 7.274856 0.1484727 3.3769941 -9.776019 8.655338 0.63516545 7.231181 7.79416	Tricoumaroyl spermidine is a spermidine hydroxycinnamic acid conjugate in which each nitrogen of spermidine has entered into amide bond formation with a molecule of 4-coumaric acid. It derives from a 4-coumaric acid.
52931155	6.961057 11.871496 4.691237 -13.156581 5.586525 -10.471714 -6.5088434 9.248728 -11.36382 9.379924 16.74025 -13.19401 5.2335644 1.7712038 0.7256139 -9.193062 -0.010558896 10.503603 -23.382092 1.7495208 -8.93968 -10.126568 -1.9771707 -20.536167 -10.50189 14.475237 1.7806973 20.438778 -11.152525 -14.014032 1.0362028 -10.346311 -3.692652 11.078346 18.951975 13.709099 -5.8119664 25.581465 -4.1413603 11.297376 -2.631146 -16.375694 -3.909597 -5.192023 -20.085535 4.239663 0.4672186 3.206687 -2.342539 7.2295556 16.09435 5.438819 15.010205 7.864127 10.960275 -14.640237 1.1122694 -0.28485805 -1.2201378 -10.532367 -0.14427328 -19.62319 4.490945 22.891167 8.953759 3.0341966 2.0215087 -4.272044 8.75574 -9.560832 1.5953298 -0.8422872 -11.284923 9.347975 -2.7199025 5.580094 -8.66223 11.680662 5.089691 5.662467 -11.671855 -1.1145618 1.7816845 14.307265 1.6646607 -1.7391386 6.549446 5.029057 23.96125 -10.93998 1.7907753 9.359737 14.283165 -4.757716 -3.08473 1.0466597 5.1582184 0.98470837 9.608453 12.8151 10.608908 8.544525 -8.602932 -1.7414618 -16.755444 7.8067713 1.1157869 -1.0606647 10.102518 18.888044 -13.7284565 5.025687 -20.507269 -4.97176 5.049614 4.407933 -8.124788 8.910646 11.764458 18.062016 25.414143 4.307513 -8.89199 2.1631918 11.360097 -37.170677 19.119774 26.159395 -2.0752225 17.626339 21.143808 -13.295554 -9.2299 7.622191 14.5346365 -5.125967 8.587778 2.513344 26.971678 2.7745395 -10.101906 2.864737 3.3764734 9.879978 22.177082 -29.611038 -5.870713 22.36974 -19.058218 -0.042731583 4.7194033 -1.4125297 -19.773401 5.5199513 -8.615019 7.0540833 6.5321136 20.60263 29.793215 -4.1492434 -19.285065 10.032805 -11.035017 -14.029519 17.949406 0.08902245 8.866848 18.88477 -9.646098 13.797624 9.6994 20.946545 -0.83336174 3.1243675 -4.4835877 -0.6433649 30.457869 9.694605 -18.648737 -22.112293 1.6556543 5.2946773 -10.295673 -2.4439476 14.599505 8.612402 -6.707652 0.45519382 8.357654 15.017524 7.4355736 26.622238 -3.4202466 -4.861738 1.4861882 4.2147403 4.2601395 11.010308 8.542266 3.4751878 -10.175405 -1.3737229 6.4032626 3.982257 7.018729 -9.491573 0.7017082 -2.8009026 5.0828075 1.1412435 -8.157328 -0.3840661 8.020772 -16.547781 -0.7720844 -1.0500569 -7.289494 -2.0680697 18.095863 -6.899894 -6.6082525 13.711631 -9.700176 7.119518 -31.678654 2.016775 -12.471383 -1.3494353 -8.212662 12.587638 4.476711 5.422275 -7.5652947 -9.932249 5.3012033 -1.1228169 20.277262 -2.898357 -11.875041 -3.5475159 -2.4728713 -3.6094587 6.9609823 -7.6694345 7.7560086 7.824712 0.22427437 -3.1866708 -6.4421697 17.640402 10.69072 2.7040498 1.7264334 5.005527 4.0657535 -6.807844 13.659368 -11.766534 -13.144741 -9.693395 7.357111 -10.408414 -4.6146555 -9.633591 13.732079 1.3088803 5.8666697 -9.403598 15.461 -7.060714 -9.763135 -5.2203393 3.8445342 2.603272 4.252156 23.047544 -4.7931285 -6.2400208 13.581421 -8.379609 -7.520251 1.0668603 -8.030405 -0.27443472 17.290516 8.787923 3.891182 -4.51416 12.348815 10.926496 15.864132 5.943905 11.335155 -4.7930493 9.508331 -10.41483 3.0587358 6.183724 6.7140455 8.253489	N-oleoyl-(4E,14Z)-sphingadienine-1-phosphocholine is a sphingomyelin 36:3 in which the fatty acyl and sphingoid portions are specified as oleoyl and (4E,14Z)-sphingadienine respectively. It derives from an oleic acid and a sphinga-4E,14Z-dienine.
1636702	2.6886683 3.5541687 1.3118793 -2.978663 -0.75875986 -1.8485398 -2.9687023 1.4641069 -3.9847872 3.4490848 5.4467673 -3.3694232 2.9157832 -0.34534255 -0.41242546 -2.2642808 1.9754944 2.6236656 -5.141241 0.79213107 -1.0703084 -0.959597 0.8994504 -4.7775903 -2.3811946 1.2936237 0.16144907 5.124193 -3.1979353 -3.6737156 0.17128943 -2.8430305 -2.0425782 2.847616 5.185733 2.9664543 -1.2113708 5.3287997 0.280321 3.3058274 -0.4197436 -2.611312 -0.4436555 -1.8791125 -3.9010086 0.5234609 -0.25912425 0.9949055 -0.7308507 2.4572585 4.2525783 1.9006436 2.6277237 3.263806 1.5403328 -2.8452058 0.36060417 -1.2284546 -0.60761815 -1.4673059 -0.6589219 -4.9793816 -0.4884792 6.916071 2.1402893 1.3791835 0.557388 -0.82025504 2.737813 -1.6610835 0.43346077 -1.0772387 -3.1762981 1.7019929 -0.8070672 0.9191997 -2.03101 4.1801763 1.2115487 0.9123707 -2.6570742 0.13624682 0.43385684 4.5233297 1.0538753 -0.21309297 0.30314746 0.9188661 6.361652 -3.9180524 1.2133788 2.6796637 3.0413263 0.08224724 -0.2831449 0.13580158 1.4337912 -0.0068354253 2.8447907 1.8206792 1.8880367 0.54653525 -2.3224423 -0.41538447 -4.858037 2.2334526 0.8559938 -0.9269329 0.6601453 4.7463717 -2.0332453 0.65353453 -5.411634 -1.7423545 -0.679557 1.1945934 -2.0712469 3.0900416 3.1795988 3.5523336 5.61796 0.2210795 -0.023439124 -0.6348044 3.3492215 -8.140653 4.270716 5.6882887 0.46150684 4.7779655 5.781213 -2.9381797 -3.0353117 3.154497 3.8841777 -0.29073656 1.6774071 1.6970981 6.201821 2.2185562 -2.322104 0.7544149 -1.0395299 1.622273 4.888409 -7.8740554 -2.042642 4.4992194 -3.4394832 0.9516729 -0.2755113 0.06798175 -4.5180535 1.2424271 -1.3301312 1.1820444 1.7635872 4.780255 7.579553 -1.7394551 -6.607094 1.9037333 -2.3347518 -3.1158185 3.5036497 -0.14376439 3.3418758 5.398703 -3.8492198 3.1965213 2.1983356 5.086936 -0.5036009 2.2920706 -1.0161421 0.2082519 6.6733866 3.090376 -4.293426 -4.3045397 0.93322366 1.1572237 -2.7212453 0.7540285 3.2690115 1.3186395 -2.0984075 0.31690496 1.4541837 3.118677 0.50209945 6.166098 0.33233976 -0.59026426 1.379401 0.9639555 2.8538513 2.4120011 2.1570044 1.5694443 -2.1401877 -0.23236106 1.0027157 1.5608205 0.3947255 -2.0446665 0.79245067 -0.46024948 0.8258852 1.158887 -2.4883854 0.06905059 3.625604 -4.466315 1.7286317 -0.294425 -1.7642854 -2.9539628 4.0762343 -0.8269621 -1.8025476 4.3244534 -3.5361655 2.715786 -8.804282 2.3924577 -2.9117012 0.15797004 -2.6981268 1.6285977 2.5534782 1.1280881 -1.0007565 -3.7126343 1.0624231 1.2506431 5.5609236 -1.432084 -3.003692 -1.8039159 -0.7082945 -0.09620381 2.1285408 -0.6892195 0.1907342 0.94827014 1.0237024 -0.23929775 -2.3690743 4.1602798 3.5780153 0.08285056 -0.71765417 -0.6491719 1.6272756 -2.2553322 3.7335396 -2.0202928 -2.895387 -2.5872781 1.795711 -2.2409582 -2.6146915 -3.052177 2.3400798 0.5696399 1.2205642 -1.9091586 3.9525344 -0.9740479 -1.6877346 -2.0812166 1.4983889 1.713966 0.4118675 4.5829864 -1.2837071 -0.74159074 4.0784917 -2.0910106 -3.3468676 1.2646847 -2.1111374 0.7896567 3.8351026 3.4449964 1.9121916 -2.888811 2.8787885 3.2711318 4.1795554 1.6535859 3.3792531 -0.73314464 2.613291 -2.4786267 1.5403966 0.5006113 0.45817137 2.420199	Ethyl 3-nonenoate is a fatty acid ethyl ester obtained by the formal condensation of 3-nonenoic acid with ethanol. It has a role as a metabolite.
10402	-0.45608944 0.8216838 -1.3254968 -3.8361046 -1.8961256 -2.9069755 -0.49093294 1.6226966 -1.5873921 2.4374552 1.2829758 -3.983272 1.2336603 1.3422744 0.7121718 -2.2042015 0.62794375 -1.0232246 -5.160984 -0.2710269 -1.2786927 -2.8707552 -1.3430638 -4.4765053 -1.9224937 -0.9727417 1.3716371 6.4288516 -1.9456997 -3.1664793 -0.33399588 -1.0521148 -0.405612 2.3316007 3.7919865 3.1785069 -0.8919184 2.5150845 -0.07514195 1.4508623 1.1207954 -0.0549331 -0.5544223 -2.4111695 -4.1730194 0.44453177 0.15118514 1.1075878 0.4856847 3.7673202 2.7630591 -0.45640188 2.2085943 3.363548 1.8085216 -1.0339334 0.091861576 -0.6145944 -0.0009290725 -3.070694 1.2141634 -3.5214489 2.2729354 5.1856556 -2.5969558 2.0600238 2.353258 -0.5233147 1.8140991 0.051102906 1.829924 1.949337 -4.693201 0.92648524 -1.3740733 -0.32461444 -2.848608 2.1873395 1.6334193 0.180296 -3.3288536 -0.1810793 -1.3795516 3.055792 1.8451171 -2.1653767 0.4128783 -0.49634802 3.725122 -0.6209128 -1.0556428 0.667603 2.2616723 0.9609962 -0.0710466 1.1590697 0.83936346 0.0023821816 0.26958573 -0.5583775 1.4369986 -0.25846696 -2.5907533 -1.9782395 -2.052774 1.2411066 -2.0941544 0.37509263 0.4699384 2.2753992 -2.0444741 -0.41794598 -4.8316216 -1.148267 -0.8432619 -1.9011514 -0.028572679 3.206803 1.7283849 4.6320777 2.4600344 1.3618464 1.5638063 0.8496015 -0.034000352 -4.870069 4.2995877 4.9768457 -1.8941611 1.6501732 3.7214777 -0.47167253 -4.574084 2.4002593 2.8996792 -0.98499274 -1.1700326 2.0184188 8.794333 2.0399835 -3.2910597 -0.53324765 -1.4321816 2.9486613 3.47719 -8.7210045 -1.512329 1.7408891 -4.186525 0.83852893 -1.8051915 -1.239963 -6.285255 3.231623 2.0525885 -0.6779286 2.8836737 4.2947836 5.6964235 -1.708952 -5.528486 1.3011338 -0.8603372 -4.278473 -0.15727502 -1.231744 3.0049326 3.788607 -3.106854 1.0044891 1.4469348 5.022243 0.4478739 2.0547822 -2.1931198 -1.4768641 5.7069426 4.8436856 -3.716257 -4.492523 1.1287225 -0.54851854 -3.4954731 0.6624023 3.3948784 1.8688058 -3.0574503 0.89143586 1.3220217 2.3093174 2.5031028 5.49866 0.92916614 -1.8882302 0.5509396 0.5043199 3.0628436 1.0770837 1.8420472 1.1913147 -1.4278865 0.6866635 1.4050632 3.1168172 -0.9021468 -1.2160751 1.8361332 -1.3900068 2.071862 0.9853074 -1.0991344 0.64811623 -0.35846445 -3.0212169 1.5716647 -0.32741803 -0.19773406 -0.8620332 3.0211387 -0.4776975 -0.84140575 3.4093568 -2.8427675 2.6438265 -5.4439254 1.8823382 -2.1414194 2.4366226 -1.6661428 2.273342 1.1677556 1.2472095 -2.1169586 -2.4978685 2.3056288 0.30127826 1.946692 -1.3444257 -2.746131 -2.7489746 -0.79811686 2.2040184 0.7868733 -0.8991871 0.46197838 0.56310284 -0.584092 -0.42444766 -2.964242 1.0633832 2.4003904 0.41293836 -0.3366422 1.2191896 -0.13162133 -1.5331844 2.4976602 -1.6210792 -0.5800277 -0.10915862 -0.324433 -3.5141652 -1.6770896 -0.2242158 0.14577186 3.239538 1.9083842 0.9440986 2.1765075 -1.0816982 -1.4647875 -1.8210877 1.1288605 2.621405 1.6644171 1.2203394 -0.65273213 0.83860254 0.8731314 -1.0947154 -5.333428 3.3871727 -0.6649848 -0.019005477 2.6186297 -0.59877515 -0.5385634 -0.18129334 3.5485854 1.718678 4.6034884 0.6474192 2.9929464 -1.763012 -1.5765076 -5.051991 0.30701557 0.7434701 1.7231225 1.8531376	Citronellic acid is a monounsaturated fatty acid that is oct-6-enoic acid carrying methyl groups at positions 3 and 7. It has a role as a plant metabolite and a flavouring agent. It is a monoterpenoid, a medium-chain fatty acid and a monounsaturated fatty acid. It derives from a citronellal.
439155	-0.44461823 8.719955 0.8308446 -2.9631553 4.3312826 -14.041812 -5.2600617 6.5885243 4.9447284 5.562817 3.967627 -12.327558 -3.3673127 7.998709 3.5793679 -2.5254443 1.0832369 -3.5872145 -18.10078 6.535876 -8.613592 -7.148833 -12.352244 -6.904235 -6.062585 3.7370749 -1.6202797 6.263802 -0.16403233 -9.247851 2.0519574 1.0981871 3.6575463 5.7255 10.977225 0.8963743 -1.985854 8.27537 4.336153 -0.23137993 -6.288333 -0.27376255 -1.1026307 0.3340149 -7.9786177 -0.7382404 1.3345368 2.3781729 -0.6144323 7.748391 7.2354307 -2.0365484 4.59947 4.767601 7.6614428 -2.5159423 0.048060328 -1.2070205 -2.4910164 -4.9208803 -1.6049299 -6.448878 4.4258165 5.6385555 -6.55926 1.3639294 1.4740276 3.34505 -2.1567705 2.5711963 0.56854534 1.0485505 -7.2328033 0.52676326 -2.9601977 0.5569203 -7.1999097 6.7226057 1.3035575 4.031276 -4.796218 -3.9697967 1.2793196 6.6578083 1.3613732 -1.1863483 5.075985 2.7815456 4.9263625 -6.0249815 -2.3659525 -2.2831311 1.7438389 0.32098842 -2.206207 -2.0825894 2.348336 -1.0643301 -1.8717858 -0.65627 1.9169401 2.1194432 -6.9585657 0.77509856 3.5103033 -1.1414034 3.48223 1.6245474 0.62310046 6.381539 -5.152195 0.09367153 -3.935754 -3.4819057 7.747678 -4.70299 1.3293517 3.1326914 11.178444 8.245339 7.5725994 -0.3280985 -13.099733 -0.90247315 6.663306 -8.35961 16.543524 5.841781 -4.432128 5.3141494 4.5938234 2.7381883 -7.9096656 10.398187 15.339096 2.3368266 0.83419126 -1.4413627 13.071652 8.510837 0.8882438 -1.3702544 5.36422 8.131722 14.003331 -6.366745 -5.4474206 12.670429 -12.258767 1.4324373 8.528316 -0.49865848 -12.706556 1.5421286 -2.9707894 1.9840543 10.824819 7.6647325 10.18588 -5.85639 -6.6779385 -0.5940994 -8.716098 -5.8117356 2.325641 -8.418714 19.261341 6.410602 -3.1563907 -1.1021696 0.5952554 -0.89027226 8.522633 -4.5239434 2.9488075 -1.7904252 7.833048 1.101303 -0.37177423 -1.0133216 -0.10256049 -1.8501711 -2.5241055 -4.5637646 9.29202 0.09518403 -2.5682404 -4.4423995 1.542197 -2.3438985 12.060347 1.3060309 -0.6820625 -2.3586264 -4.8068085 2.8856783 -3.5853221 -2.76108 1.8318117 -2.8710742 -0.03181675 -4.3341875 4.2996073 7.572396 1.5428208 0.8736957 2.7593637 -5.7687836 6.5588603 4.6839495 1.4402807 3.9707348 0.18870583 5.6775136 1.1269836 8.27079 0.23524904 4.289397 2.6021008 -3.4621367 -0.6837989 -10.195843 -5.188696 3.5089097 -9.970608 -5.177822 -3.2927322 -3.8889925 1.1226122 -2.0121262 -0.30405772 6.0893545 -1.902238 -1.6768377 -0.7943181 2.4848595 8.365529 -0.066318125 -1.256633 -2.9785686 1.4350646 -5.5917306 -4.264758 -0.3476477 3.732215 -1.4519438 1.8869749 -5.6685033 -3.8439887 -3.3510957 7.3324456 4.751846 1.9410747 1.3003445 0.45584717 6.193297 2.5019362 -13.689156 -3.826431 -2.4126067 -3.5245993 -5.0185385 -1.3944169 2.6660492 0.96332663 -1.3202827 4.518765 2.9623384 3.692388 0.50371355 -0.9242673 2.6909025 6.3411684 3.2531085 13.826384 1.5008101 2.7408056 -3.8455637 -1.0445093 -0.08313388 -0.52214 -4.7372766 0.8363768 0.44512877 5.576756 -6.4957085 -1.148536 -4.173297 4.537232 -3.015526 7.6495132 -0.29025397 8.401944 -4.0224085 1.1524653 -8.784144 0.46040177 1.0717391 1.1819332 1.8232327	S-adenosyl-L-homocysteine is an organic sulfide that is the S-adenosyl derivative of L-homocysteine. It has a role as a cofactor, an EC 2.1.1.79 (cyclopropane-fatty-acyl-phospholipid synthase) inhibitor, an EC 2.1.1.72 [site-specific DNA-methyltransferase (adenine-specific)] inhibitor, a fundamental metabolite and an epitope. It is a member of adenosines, an organic sulfide, a homocysteine derivative and a member of homocysteines. It is a conjugate acid of a S-adenosyl-L-homocysteinate. It is a tautomer of a S-adenosyl-L-homocysteine zwitterion.
5280975	-0.018938895 6.1308055 -2.0116172 -3.178826 -2.7276185 -8.557929 -7.4118433 0.33432838 -5.457512 2.2124996 7.8210983 -3.911957 3.8473673 -1.075449 1.3806919 -0.75228286 4.381891 0.005857289 -10.906783 5.5632844 -3.7171924 -4.5367756 0.6167559 -9.145899 -3.160433 0.04389012 0.9910228 9.912588 -1.1210395 -6.1040144 -5.461695 -3.1914532 5.8370333 7.024824 2.6420143 6.955045 3.9932287 2.9086907 4.0804257 4.3848815 -4.4263525 -0.033900067 2.339321 -5.3566933 -3.303017 -0.89248514 3.6133926 -6.235358 -5.157658 0.04667361 8.056139 1.9044731 4.0544453 4.1487174 2.7287192 4.868468 -4.938379 -2.7186666 -3.020558 -1.1561269 1.6617918 -1.3671855 0.3521139 5.4394264 -4.2195115 4.8054905 2.7050445 2.417866 1.599219 1.4391267 4.900913 9.369685 -4.8158817 -1.6624589 -5.044058 -2.34688 -4.4158244 2.6184142 6.2913084 7.0957384 -0.24200043 -5.01623 -0.20163345 1.890575 1.5579007 -5.7033167 -3.7313938 1.4473866 5.928192 1.2179644 -0.27887708 -4.3872285 1.8416002 5.634092 -1.8859626 1.2881114 -0.78628665 -3.1751773 -8.691581 -0.4839729 5.683885 -2.9374032 -6.584795 -5.791238 0.82186365 1.4034407 -1.9896023 -0.6010607 -0.12187867 5.071488 0.41839018 -4.734247 -6.014805 -5.002359 1.7144418 -2.1459224 2.075568 5.7215314 -0.6382333 4.3869934 1.8872157 -6.799976 -1.0260189 -3.321099 2.897945 -4.000924 6.2204885 5.5693274 -1.7311931 1.3917835 3.475579 -2.2841017 -10.687721 7.1706753 6.292469 3.822062 -1.763263 -2.9656608 8.017291 1.8499866 2.0019348 0.89068097 0.5187846 3.2455683 7.24882 -13.430633 -4.8978367 4.7006416 -2.4702826 0.5382892 1.4923294 -3.4398046 -5.2293644 1.1902579 3.6661193 0.65100706 6.42073 1.1102855 -0.16986953 -4.3205037 -4.697017 0.47500408 -0.08569033 -2.3767974 0.903523 -5.600074 13.700007 6.6140556 -6.6104164 -1.5156637 -3.945857 1.7390143 5.616347 -0.25862235 3.3438628 -4.461875 6.7615776 -1.2354236 -3.7051492 -1.766577 7.5005565 -2.6143198 -8.092619 -1.958369 4.0172634 2.0250695 -11.941075 2.3254113 -0.9757603 -0.0543987 9.941827 2.2937496 2.2156549 -2.8072634 -3.5933957 0.59393835 10.054404 -3.6505044 0.54774034 -0.7070483 -1.9497279 -4.8625107 2.0740464 3.3194864 -0.24163857 -2.0640852 2.544124 -2.349673 6.3935003 0.7100891 -3.8258522 7.3674 5.601301 -2.2273111 9.789875 -1.0536593 -5.565495 -2.089024 2.5664206 1.6506143 4.842244 -1.3368922 -8.176732 1.0817907 -5.827582 4.2162037 1.86532 -2.305534 1.8318275 0.38503495 4.4801297 7.768554 0.07279498 -1.7011845 -1.1737759 0.63796633 -0.15586919 -1.4428442 -6.0988545 0.3177702 0.10185957 -1.8992021 -2.5648227 3.6146586 -3.9968905 -4.643505 2.599973 1.7443396 -7.7075405 -0.16066493 3.947677 4.692178 1.39954 -0.6398095 -3.7753372 -1.8486133 5.0762615 -0.053821333 2.3653293 -5.6828623 -1.2605457 -3.2494822 -1.9620129 -0.25185943 -6.0341225 -1.4883311 3.0252025 1.4633157 1.086293 -1.4549437 -0.7627755 -1.2898948 4.0409837 8.358757 5.1716056 -3.6409411 -0.5789845 5.392812 -4.057916 0.60513055 -9.473268 -0.2627069 -1.5790054 2.0461237 -2.017476 1.1430683 2.186532 -1.8274555 0.6129668 -0.3801877 4.8349886 2.7425675 0.31814915 -4.2524633 3.1246505 -1.1461233 3.4187708 4.102856 4.8291984 3.6286414	6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoic acid is an oxo monocarboxylic acid that is 3,8,8-trichloroocta-2,4,7-trienoic acid substituted by a 4-chlorophenyl group at position 7, a hydroxy group at position 2 and an oxo group at position 6. It is a member of monochlorobenzenes, an oxo monocarboxylic acid and an enol. It is a conjugate acid of a 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate.
56927825	-0.41212133 4.2454615 -0.24341148 -5.614102 1.3460732 -7.3087564 -2.6361303 6.6005864 -1.6834476 3.2688687 5.2864704 -7.6901093 1.2183669 1.6020428 2.5517058 -2.4763072 1.8573289 0.58252585 -9.712578 3.2530432 -7.630928 -7.3343024 -1.1002336 -9.947785 -1.2820626 3.4913876 1.3413417 6.881749 -3.9179823 -5.205295 -2.8561027 -4.51073 3.4978616 5.2725315 1.3668218 6.2434278 -1.6131052 8.68935 0.6967269 5.7897396 -4.013069 -4.5140033 -1.3252785 -3.7248888 -4.194176 0.77455676 4.4318547 -1.3152448 -2.2544932 5.287695 6.5187936 0.6092428 4.9558268 7.7821717 2.70338 -1.8128637 -0.5268691 -1.8358011 -2.149632 -1.9949311 -0.38953325 -3.141872 1.3902144 1.997329 1.021144 0.9858915 2.9511125 1.0911939 0.56728244 2.7317338 2.45024 -1.1549777 -2.2372026 2.8582115 -3.0016878 -4.4129486 -2.2430518 3.3106325 8.1191 2.390852 -2.6115818 -7.4724765 -2.6948059 2.259229 3.2253907 -2.9194229 -1.1011058 2.7696514 6.8651614 -1.6790254 0.25296646 0.9387139 0.6763444 1.4924747 -0.10478385 1.3962121 2.992069 -2.9190235 -1.8268343 2.1839519 1.7674278 0.013014823 -6.1305194 -2.850451 -2.3204322 0.7049302 -0.071860805 -2.657625 3.7019138 3.8442185 -7.4247184 0.2678916 -4.600446 -0.029021487 2.9083576 -2.1548958 -0.9858132 0.3608381 2.5355937 7.737166 6.4932547 -0.42361143 -7.2836194 -5.052633 5.714005 -7.083879 6.2471905 6.8973584 -1.8092687 4.568504 4.4660993 -4.6611643 -6.856309 3.502183 5.922407 2.4578733 1.2238736 -4.501291 11.547099 3.0216064 -2.0995646 -1.1562502 -0.67012227 6.8478036 9.936781 -8.856644 -2.6278536 7.7790146 -6.500576 1.3449627 5.379667 -3.089827 -9.28776 -0.20211902 -2.123396 2.077301 8.348844 4.3841615 4.4268684 -1.7662371 -7.417757 0.38962275 -5.3832335 -3.6969323 5.4896626 -4.573575 8.569642 5.675154 -5.81699 -1.5146089 1.9802254 3.946746 5.5647836 -3.5501008 3.1838782 -1.9435376 10.350903 4.545874 -7.5627284 -2.938349 5.018285 -1.3759702 -6.141233 -0.42549568 5.612429 2.328095 -5.52889 3.1691139 0.9937309 3.461998 6.886738 5.509712 -0.6147779 -1.2577397 -8.055413 0.433536 2.949196 1.5863936 0.6705488 -2.1939428 -5.5291452 -5.9893103 5.2276564 4.621907 -1.7406157 -4.089 1.195183 -0.32985845 2.8436801 4.7126536 -4.033969 5.2397213 1.5644995 -1.4191505 5.0011625 -1.9506603 -5.78388 -0.791921 2.6708076 -1.5776156 1.3299999 -0.0816517 -5.9007034 2.519002 -8.008347 -0.25273758 5.779287 -1.8651457 -0.97655386 -3.1755338 1.5293012 5.476553 -2.148863 -2.0283175 0.08226785 1.3192317 1.6886553 1.3298115 0.58155024 1.3137031 3.4047008 -4.8972745 -2.2734604 1.0454488 3.3108134 -2.1497471 4.922163 -0.6060938 -4.6322565 4.1285357 4.9637427 4.825884 3.5794575 -0.25461808 -5.4315453 -2.9707732 6.833469 -7.606379 0.47607404 -7.2430058 2.324716 -6.7842727 -1.1120907 0.5023217 -3.8760695 -0.19447726 1.1227332 0.7491964 5.4097695 0.2718516 0.30704775 -0.27895802 5.4007998 10.733015 9.2750635 -1.122734 1.5011313 0.5485277 0.46881115 -2.7232563 -8.773085 -3.7186341 -4.939351 0.50574195 7.723019 -3.1322107 2.2755673 -0.57720464 5.6407385 -0.14277071 9.292615 0.22532837 5.9472504 -3.229742 3.8196568 -5.5034847 3.8340747 0.1445539 6.171866 3.4333808	6-[(3-bromo-4-hydroxy-5-nitrophenyl)acetamido]caproic acid is an N-acylamino acid that consists of 6-aminohexanoic acid bearing an N-(3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid, an organobromine compound and a member of 2-nitrophenols. It derives from a 6-aminohexanoic acid.
86289465	2.6706583 8.947293 2.1952765 -6.507604 -3.6867847 -7.842149 -6.6557007 3.1228936 -8.106228 5.8950524 10.520562 -7.500505 2.1678867 2.1460118 0.84252703 -3.375424 2.248315 3.9062042 -13.414302 2.6920247 -5.482119 -4.794962 -0.850457 -10.307885 -5.415374 6.963555 3.3662622 10.845926 -5.271291 -8.29547 3.07858e-05 -7.289519 -3.1811137 6.1654353 11.72297 7.098856 -1.2310137 9.202993 -3.141712 6.900792 -0.93944323 -8.116561 -1.3560781 -1.795002 -8.673164 3.2011385 -0.69657505 2.881499 -3.3186908 5.434704 8.659596 4.789171 7.187989 6.151725 3.965693 -4.225362 1.2298254 1.6505094 -0.52205324 -4.8541093 0.2643628 -10.461975 1.2496648 11.149996 2.7088451 0.15629843 3.4405086 -1.0592023 2.9097335 -6.868032 4.3481216 1.6110077 -6.062076 1.6184459 -3.5659957 2.936491 -4.207815 6.362509 3.2842953 2.7450314 -5.0985417 -1.7939006 2.4714572 8.326302 2.3793168 -3.1758444 0.5398553 2.0615246 10.406295 -5.5860605 1.5471002 1.3748806 5.7558966 -1.8672369 -0.53453004 2.5018313 -0.24470687 1.4454316 0.394095 3.5469809 5.7414217 1.12266 -6.1667757 -3.7754972 -5.7040052 2.7346094 -2.2270458 3.1710157 3.614672 5.69604 -5.169895 -0.71158487 -10.993451 -4.018838 0.65831745 0.6423271 -6.673397 5.9105177 6.6455255 9.362626 12.194471 1.865308 -0.8809461 1.3108135 6.6514482 -14.845409 8.4904995 13.57065 -4.8832445 7.552418 10.010243 -4.6240797 -5.150834 2.104182 8.451289 -4.9216 1.9756515 -0.48422432 13.476383 1.9522524 -3.7224207 0.18315236 2.1984816 6.3836145 9.558723 -15.049917 -2.7927067 7.9846864 -6.5589666 -0.28807148 -0.68706286 -1.6979576 -11.894297 2.83928 -0.9770045 1.6058733 2.3894231 9.040524 13.225088 -2.854739 -10.683646 5.577127 -1.3161113 -6.854159 7.8756943 0.73749185 4.654107 6.8068976 -3.1019661 6.688953 0.27803963 9.892939 -0.47484967 0.95943403 -2.6109881 2.089823 12.797521 5.926297 -6.5193954 -9.528401 0.039287478 1.7578093 -7.233449 1.6625625 6.9548407 2.2406476 -3.4646626 -1.0517792 5.570692 7.9085593 3.1347413 11.943036 0.16450588 -2.7402873 2.181928 5.111528 5.1402345 4.4252534 4.1089406 0.35146242 -1.1640853 2.4917498 3.4600396 0.97075975 4.735353 -4.265766 -0.35184515 -3.3707848 4.041093 -1.6744415 -0.59599274 0.8176515 5.242672 -6.657964 2.3204653 -1.6083908 -1.7271374 -5.00271 6.974297 -4.13625 -3.17354 7.0115047 -3.8185399 4.7955575 -15.467963 3.1702256 -6.6729803 0.21267784 -6.223339 6.7924967 2.975725 2.116562 -1.714191 -4.0135107 4.9624753 -3.3105366 9.028873 -2.8259091 -7.4377723 -5.5143433 -1.8092165 -1.8945522 2.4832728 -3.8253565 4.762534 4.5962577 -2.9823465 -0.6343619 -4.544369 9.900125 8.908803 1.9989717 -0.5951066 5.342049 2.9432797 -4.8801746 9.018883 -2.8799033 -7.5306582 -3.3375475 5.667345 -5.094584 -2.9313726 -4.1270843 2.5510802 3.5564122 6.137854 -3.4045343 8.974329 -4.2915487 -2.7333927 -2.6239114 -1.4458544 2.3557594 2.2796981 12.595829 -0.6625351 -0.38219476 5.989572 -3.5734742 -6.070843 5.022039 -2.4716094 1.8807671 10.411521 5.658562 -0.8462097 -2.8560963 8.232696 7.1537766 6.6241693 2.1780434 7.2555084 -5.190142 1.7300671 -4.3324575 0.4121495 1.9745885 2.9223175 2.4964585	Trioxilin B3(1-) is the trioxilin anion that is the anion formed from trioxilin B3 by deprotonation of its carboxylic acid moiety; major microspecies present at pH 7.3. It is a conjugate base of a trioxilin B3.
122391351	3.3097417 7.5315905 1.2564714 -4.273083 -1.7541325 -6.6479454 -5.094304 1.479614 -8.1973095 8.011442 11.411095 -6.7399716 3.1992564 2.25738 2.6576056 -4.4907327 5.147347 5.318968 -13.146132 3.5105774 -0.9797585 -2.9319236 -1.4119227 -8.931383 -5.841629 6.5673738 1.7224371 11.88039 -3.5232494 -6.4639587 0.24822238 -5.6574326 -2.8019998 5.6074786 14.400027 6.3897076 -1.381521 10.328172 -0.28423664 4.7485585 0.05893685 -7.2504854 -1.469602 -1.3081315 -8.618715 2.2556682 -0.32971016 2.4738414 -2.628895 6.60703 8.378244 4.205506 7.9525213 6.220063 4.5413327 -5.510681 -2.3381827 1.0107547 0.056708217 -4.0385537 0.62550575 -9.782282 -1.4036069 12.38437 2.0615683 0.186308 2.7002573 0.7945356 5.0208454 -10.673573 3.5681 -1.7775697 -4.242699 2.010421 0.1550369 2.2848744 -4.4833994 9.317972 2.9003353 1.7975785 -4.147995 0.07001901 2.601241 10.131082 2.4994237 -0.45102507 -0.365808 -0.26671228 9.512695 -9.319636 2.4067893 4.3482924 8.353347 -2.5186632 -2.7686496 -1.6744891 -0.104280524 1.281486 2.1790004 2.4040082 4.2074203 0.6366347 -6.696504 -0.3660109 -6.1442947 6.5072393 -0.19854777 0.33367062 4.2905703 7.6304655 -4.8107224 2.292266 -10.286466 -5.464843 0.34503385 1.1460915 -7.098392 7.302093 7.4722824 9.870841 13.671411 1.3349664 1.4473329 0.25619194 10.042132 -20.419724 10.805445 13.058058 -6.213951 10.911167 9.872884 -7.27755 -5.3901815 4.257551 10.2929325 -3.1329036 5.4487042 0.98403066 12.649695 5.7613335 -3.1436577 -0.30547705 3.5158556 5.8346186 10.843106 -14.2310505 -4.5405135 11.520296 -9.414133 -1.1398056 0.4328553 -1.852471 -11.753376 1.954169 -2.9047542 2.5771499 2.3847723 9.200153 15.7357855 -4.286388 -13.105869 5.2379603 -2.6970773 -5.503143 9.214838 0.4518993 5.8749347 11.488967 -4.8311815 5.1251497 1.102852 7.3466907 0.8077942 3.1130621 -1.032871 1.9456718 12.792721 4.1580634 -6.391042 -3.7560565 -0.626198 3.3510475 -5.60657 0.09529299 7.7286315 2.0475516 -3.4082391 -2.7456656 4.5058513 6.362898 2.4049973 9.851532 0.4775822 -0.50383735 2.2885401 6.680895 5.9236064 4.232619 6.2389736 3.225191 -0.7645329 1.3387417 2.7771893 2.273068 4.526782 -5.945377 0.81616974 -5.5359044 1.4754848 -2.0920308 -2.7548487 2.234153 6.3249135 -10.668438 3.6931245 -2.4037738 0.7909306 -6.854418 6.1965446 -5.115726 -4.080206 8.598237 -6.423867 5.082509 -15.978092 3.5659425 -9.643976 -1.4147204 -4.8744097 5.7188253 5.239045 0.9645071 -1.0058256 -4.7859263 2.0827248 0.75986004 11.972567 -2.8440342 -9.739022 -6.749245 -2.9694872 -2.5100539 0.63468647 -2.3470054 0.47891378 4.1307406 -1.3464942 -1.2586527 -4.8514414 10.640565 9.9367895 2.0195737 -2.8019423 2.490793 5.570821 -3.4726791 9.84704 -4.463337 -10.66591 -6.0031776 3.0913467 -5.9417667 -3.6837685 -3.7974854 1.8884124 0.9499204 7.4790163 -4.371023 9.217855 -2.7839618 -6.1742587 -1.7233154 1.1274095 1.9054706 -0.103786364 13.992429 -1.0666597 0.3498317 7.740476 -4.8100643 -6.931036 5.9115767 -1.9176825 1.5334835 7.2569265 5.8628902 -0.34080732 -4.8718853 9.068443 7.665883 4.776736 0.061961755 7.056033 -0.85790116 4.7234755 -3.1484709 3.2200723 0.6038084 1.8395082 2.9246135	(7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoic acid is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 10,11-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoate.
70678914	0.93050766 11.08035 -3.759969 -23.220896 -9.204836 -16.576195 -5.6570377 13.51893 -3.7101133 22.868313 19.905165 -13.675391 12.163371 8.043682 11.217782 -19.49913 13.179872 -1.9935524 -39.605846 -9.793112 -4.2736607 -23.80037 -17.234564 -25.178541 -14.593333 -1.4520212 9.289186 44.13515 -13.324467 -21.68694 -3.3749113 -3.2290194 6.695011 10.595824 31.802927 13.828583 -2.3146536 18.575037 1.3220985 1.3155175 8.864436 -5.04152 -0.97330225 -20.376686 -24.21941 8.511273 1.2446369 6.906359 -4.6941566 18.834593 25.974865 -11.544462 27.79133 24.000051 24.309774 -10.104364 -9.310569 -2.3964186 -7.0810294 -18.855486 17.12134 -19.051449 5.4446 29.570915 -13.832109 11.963539 12.230864 -8.410833 23.17199 -3.9797752 13.40721 13.225312 -39.57003 7.689646 -9.650632 -0.15422842 -28.39152 9.824255 12.122345 -9.973471 -23.995834 -4.4003053 -11.509239 11.957475 7.667802 -2.7041032 9.202865 -3.3887873 22.909489 -6.8506618 -5.608059 11.441221 24.633755 7.403619 -6.048529 -0.31293422 22.43289 -0.03840799 12.7336645 -5.2241607 15.776718 -0.5547885 -25.01353 -11.921138 -11.070032 10.951742 -5.126201 -7.7561383 16.116003 19.371569 -17.042952 7.15207 -29.639147 -3.0698197 0.78305095 -12.166607 -12.435044 11.050726 19.514397 33.000423 28.285345 4.828305 14.645296 9.319999 10.278607 -48.902042 34.045246 29.443241 -8.8859415 29.174221 16.847746 -1.904665 -33.323486 25.52837 32.44779 -5.32015 1.0946214 6.7755466 57.15569 29.84407 -18.894638 -1.584717 -4.7305884 21.591747 26.256872 -64.27126 -7.8182054 21.011044 -42.24718 4.763091 -10.816862 2.0493062 -45.001846 18.222807 11.922755 -4.4850063 24.079763 37.21209 50.778538 -18.81541 -45.951828 11.457574 -14.79819 -23.983467 11.631217 -5.870993 15.357051 31.273983 -28.542343 7.320284 16.777813 33.915306 0.55054736 9.820248 -17.595762 -11.632664 40.367966 30.89272 -13.700246 -18.684528 -3.7910492 2.5773356 -23.899387 -1.8394712 21.217457 6.799215 -12.614042 0.13085952 3.353458 6.5587277 5.613674 37.56778 13.811794 -8.222817 1.9712275 5.2015576 20.312468 2.0894227 5.0184135 13.085494 -7.9171643 -1.601743 15.883659 22.412962 -0.4425096 -4.845667 7.620205 -8.456164 9.540447 6.669876 -16.12792 6.568777 -1.2742133 -23.872616 7.4559207 -2.5435297 5.83471 -2.794506 26.031223 -4.7140017 -1.9833485 25.943985 -21.213333 15.697578 -35.08249 11.063763 -13.84029 8.936581 -1.7129349 11.108554 1.3482692 8.695478 -12.627051 -17.483969 9.495281 4.7527795 15.1354685 -16.739168 -18.050842 -23.875715 -2.4538567 12.018334 0.88234514 -15.145263 -0.024391964 9.669715 1.4517424 -2.3760984 -10.029587 20.33044 11.0362425 -0.48006207 1.2352896 6.349924 5.707662 -3.3613918 14.765371 -22.204494 -9.551824 -5.8696656 -5.375147 -28.905876 -10.632514 -2.8773394 5.349437 16.115135 11.979818 12.558038 18.759237 -10.417697 -12.488001 -6.1079316 15.837762 7.477571 8.385171 24.64583 -3.816667 -3.4748952 15.168253 4.9465613 -26.275755 23.101927 -16.073284 -4.205239 21.496998 -8.4619875 -4.637421 -7.4482417 31.030205 19.483889 27.996443 5.456151 21.255821 2.837969 1.2057998 -24.274221 0.9314761 12.280363 11.510768 9.254868	N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate.
5460697	0.05455649 0.9702555 -0.3427097 0.29648566 -2.37946 -0.43083328 1.1359098 0.969481 0.0026853662 1.2522285 1.6072675 -0.7279014 0.70224404 -0.24508506 0.08544254 -1.2836547 -0.17259666 -0.6668661 -2.2712903 1.1621004 -1.8517934 -1.1971412 -1.8317513 -0.03685864 -1.9114625 0.31779295 -0.6432253 0.3805653 -0.36563832 -1.6122286 -1.2614441 -0.48230234 0.73754406 1.6259421 1.2261424 0.36666942 -0.23709182 0.06288497 1.302489 0.6002262 -1.0543998 -0.24100518 -0.06025435 -0.11173555 -0.83297217 1.0742481 1.4630425 -0.9613194 -2.2011752 -1.2737775 1.982182 -0.64369524 0.64617175 0.98641104 1.3574731 1.2384342 -0.5383309 -0.3503163 -0.7676209 0.031964235 0.9089953 -0.16949195 0.007090114 0.58455193 -1.2391883 1.2038846 1.050042 0.582252 0.11242626 -0.19449733 0.029903678 0.64326006 -1.5585161 -0.21827456 -0.30953714 -0.42554328 -0.90175045 -0.19696753 0.5476054 0.8223981 -0.5854045 -1.3145707 -0.26930642 0.6382185 -0.37905216 -0.885591 0.6426914 0.7662024 0.8380648 0.2585963 -0.09053505 -0.3041776 -0.28969857 0.051011845 -1.2058761 0.47194213 2.337835 -1.175568 -0.30778438 -0.3204868 1.1660434 0.12336595 -1.1485335 -0.051519908 0.1600447 -0.59743774 0.4189669 0.19100744 -0.04717154 1.2708509 -1.0273597 0.13450447 0.2816768 0.14769042 0.1331742 1.2678641 -0.41113365 -1.2770255 0.9717753 0.29429954 0.16522023 -0.8268564 -1.9705656 -0.70996386 -0.59172004 -0.58213085 1.1670774 0.87573266 0.16869625 0.6983181 0.6291039 -0.28943768 -1.4394387 0.3100095 1.4173608 0.021312874 2.1249597 -0.74673474 1.6393117 0.35643807 0.4648466 0.8359247 0.49607012 0.94047266 1.804398 -0.5538286 -1.2211514 1.9119812 0.32989296 -0.64250237 0.63403344 -0.082903825 -1.2746866 -0.5893752 0.23808566 0.57248724 1.3787893 0.12916201 -0.028562993 -0.1536719 -0.09826594 0.50987494 -1.1839519 0.9848816 0.24420914 -2.2830832 2.3657122 1.0298444 -1.8725338 0.17600274 0.64142424 0.31557494 0.7496204 -0.21870786 0.48771694 -0.26160344 1.6960751 0.5629653 1.0505416 0.17237934 -0.805284 0.14826289 -1.0616417 -0.31833637 -0.5137703 0.44724858 -0.9371698 0.8118093 0.8673378 -0.48088133 1.5059284 1.7490367 0.84043306 -0.055884797 -0.13420652 0.64481604 1.5618639 -0.18142164 0.22399949 -0.16448064 -1.1190423 -0.83377737 1.6496309 1.9979819 0.25142723 0.22826056 0.40220493 -0.15363632 0.80176044 1.2214695 -0.40914774 0.9991794 0.50743204 0.30639905 1.2989783 -0.40270126 -0.8278068 1.2697922 1.1037272 1.2876937 0.7514446 -1.6093242 -0.08227608 1.2076339 -1.2944353 -1.1028757 0.24732229 -0.82387954 -0.11350754 -0.3842134 0.54460245 1.3891389 0.3444565 0.92150944 0.3702712 -0.08454776 -0.5659036 0.09432354 0.1784757 -0.17944054 0.46067792 -1.565568 -1.3559839 0.35700697 -0.37410873 -0.6842648 0.73392415 0.51977694 -1.1760402 -0.44938335 0.55588996 -0.050175842 1.3251534 1.5620763 0.18698847 0.7094818 -0.09357281 -1.0225712 0.49651223 0.021344863 -0.109901585 0.19100383 -0.5920627 0.40209365 0.3250204 -1.0678253 0.39507824 0.11879738 1.4579735 -0.12834325 0.13805771 1.0039893 0.8218758 0.62649024 1.2030227 -0.40145567 1.3861499 0.44781736 -0.050563063 -0.27696687 0.3151722 -1.2302319 -1.7494843 0.31007567 1.957461 -1.3541292 -0.7817524 0.3302756 0.25428692 1.2334499 1.9065378 -1.1901226 1.1179107 -0.9320579 0.84550333 -0.46014336 -0.2341355 0.91449136 1.1467394 -0.44226396	Hydrogenselenate is a selenium oxoanion. It is a conjugate base of a selenic acid. It is a conjugate acid of a selenate.
2353	-2.518875 2.900349 -2.2893848 -0.44810456 0.59298277 -6.9655275 -8.083256 -0.17426074 -0.98685086 0.81926215 8.70111 -8.828684 -0.10460684 15.46659 7.587224 -0.3680433 5.1586385 1.7182059 -10.5722 7.6694775 -2.681522 -3.803445 -2.340333 -4.4914575 -0.5165943 0.6316508 -5.1111107 11.014366 -0.4543297 -2.4483156 3.491489 -2.8966343 6.2034097 4.0570374 1.2339925 3.5345907 -0.12640601 3.4685545 0.55289704 -4.1988163 -3.0799375 3.8920658 0.49869406 -6.0113754 5.454518 -6.22793 9.542282 -8.713144 1.3495569 2.35527 5.875433 -4.9078436 5.138537 4.622664 -0.82719445 2.486892 -7.489122 -2.8654299 -5.3132386 -1.3640296 -1.7756605 -2.1768317 -5.7493505 4.7616515 -0.10591435 -2.3006985 0.35696727 0.47103742 -1.2881367 2.8206437 1.6262072 -0.79841936 0.8821398 -0.7367625 -0.70490336 -2.5197551 -8.549161 12.78536 9.710793 7.810262 0.9979339 -4.3795404 0.08975577 0.95822114 0.66706693 -1.8987297 -1.3436348 -6.505953 13.649308 -4.0318074 -3.0723886 -5.958695 -1.2942541 -1.723981 0.5457406 3.163036 0.2656161 0.25031075 -3.4166613 -0.41381708 -0.6720141 -9.979118 -7.246691 -3.580505 4.347008 3.831285 0.40009627 -8.419896 2.9851766 3.3881967 -3.017886 -1.186995 -3.808228 -0.6972672 10.435295 -3.6072276 1.0282266 -0.36353704 3.9577599 6.4382057 5.2741776 -0.3627861 -3.38782 1.2746822 10.387301 -11.541189 7.801682 6.783075 -3.8937988 3.5205307 2.7774906 2.1880813 -10.31164 1.0916911 11.897771 7.5495186 0.21143687 -3.8332489 2.3631058 8.352261 -4.5337358 -0.13261244 -0.32107097 4.139228 6.2567344 -6.1326733 -2.3749 -0.6886644 -6.204715 1.5488262 6.445029 -3.189762 -13.717513 2.1515183 -2.343025 2.1209989 6.136579 -2.1622467 1.4685392 -8.279346 -3.7609746 -0.035107873 -3.4785905 -3.2458684 8.327283 -4.68421 8.815726 5.3232803 -2.414518 -3.853819 1.1614062 0.9433205 5.936334 -1.5013922 1.8764288 -1.1592437 2.4185061 2.7834654 -4.7010126 3.0806074 4.134972 0.26948142 -7.9531736 -5.0462823 5.161089 -2.252732 -7.0407367 3.5800424 -0.7136661 1.7846153 6.4501123 -3.5228703 1.5435848 0.53127503 -5.636473 -2.6848578 5.186174 -3.4885812 -0.45692003 -1.0303093 5.420325 -6.6719594 3.7114358 3.227115 2.4292736 2.2615 -1.4231287 -1.7377079 4.205426 3.0576832 -2.6808949 5.4439635 1.6161313 -1.6448435 6.4517155 2.6696267 0.5383477 3.695265 -2.9894905 -1.136297 7.2155166 -9.561548 -7.4233155 -4.0674376 -5.175727 -3.7375784 7.145021 -3.720099 3.3485482 -4.947842 4.2861395 8.1866 4.6337132 -3.063981 -1.1782174 0.929381 -3.6420445 2.5215313 -1.3352262 -1.9963293 -0.21669039 -10.035968 -7.6465464 0.65830874 -0.2554934 -2.4226081 6.532694 1.6697987 -5.4730253 -0.4888981 0.86132616 7.31401 9.286097 0.49477908 -4.5993443 -0.67185247 3.2612827 -5.254878 0.78350765 -8.695236 -3.017246 -5.3939023 -5.4978604 5.280748 -9.058373 -1.1081403 -4.726249 1.8241334 0.6840113 5.757259 2.5414374 -4.5289764 2.557148 11.411917 11.694997 -5.441354 4.497552 5.7592397 -0.80389917 -2.276631 -11.841245 -7.423945 -8.88874 9.435049 5.849441 -6.035449 3.963974 -1.407922 6.141722 -0.26020485 1.0928001 1.7855815 8.548381 -3.5983427 4.286076 -5.8708653 -0.9702436 -2.2222943 2.493039 7.356531	Berberine is an organic heteropentacyclic compound, an alkaloid antibiotic, a botanical anti-fungal agent and a berberine alkaloid. It has a role as an antilipemic drug, a hypoglycemic agent, an antioxidant, a potassium channel blocker, an antineoplastic agent, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor, an EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor, an EC 1.21.3.3 (reticuline oxidase) inhibitor, an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor, an EC 3.1.1.4 (phospholipase A2) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 2.7.11.10 (IkappaB kinase) inhibitor, an EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor and a metabolite.
25244658	0.55561835 18.18465 8.087696 -17.515417 -2.3496013 -39.670967 2.979673 13.541703 8.0262785 4.339525 15.525218 -18.841248 -5.5912066 2.9805079 -2.7838268 -14.323771 -2.757928 -5.9790173 -33.61983 18.555176 -29.104553 -26.96719 -20.971523 -19.70926 -17.172287 5.619304 11.614392 16.176983 -7.748382 -22.465033 0.04278624 -14.88286 2.617784 21.400684 25.515068 11.031809 -0.054505453 17.672014 -0.6020522 17.69154 -13.6907015 1.1664041 -5.5372405 -5.9725437 -23.784065 0.07350945 4.5257225 8.660032 -7.4128203 22.234875 30.218586 -0.32865 12.450937 13.357527 26.971222 -7.1294956 6.5656815 3.7623355 -11.302845 -5.158933 3.8681312 -11.422909 14.821691 13.08932 -16.181946 11.664529 15.740595 7.67441 7.7913785 -6.8156815 3.2853978 17.262472 -28.083866 3.4705055 -13.203516 -4.121712 -29.754116 6.9236903 2.0565205 17.402592 -23.04784 -20.635986 -9.422902 10.273487 10.085318 -11.61164 11.747764 18.875942 17.25676 -1.55652 -5.582732 1.0471466 -1.1998414 12.957328 -11.443963 3.2590566 15.215025 -1.0742418 -5.953029 1.3975483 13.296717 6.591303 -22.793598 -9.525636 2.383978 -7.331031 -4.916713 -6.288262 -0.0011350252 22.569517 -21.91739 -11.183637 -12.167528 4.0013657 21.345842 -7.64231 2.0118709 8.005776 17.657883 17.319597 22.379568 -2.8547645 -25.813545 -6.3773623 16.151678 -34.22831 40.86472 31.574677 -6.6055384 17.219406 22.893406 5.039972 -29.549833 29.115747 33.253056 1.2068622 6.5874777 -4.4780517 40.131767 13.258176 -4.028814 -9.17571 6.624839 20.42513 40.725468 -26.791119 -3.5487442 29.901388 -21.850817 -0.54206693 13.312232 4.702548 -28.662619 3.4794805 1.5873332 2.8807383 29.513277 17.084492 29.20145 -11.728756 -32.344467 3.7646945 -21.869614 -17.102749 9.890247 -23.4673 44.945923 14.781852 -27.39448 1.899254 5.5735536 22.23466 11.9533 -2.9401963 -2.8275557 -12.6823635 36.66253 27.5329 -12.659384 -23.55036 6.3162346 1.6880867 -16.83782 8.083005 11.158786 -1.897384 -5.646912 -0.24645594 9.584634 8.632413 23.772789 22.516119 7.134747 -5.3801017 -11.0652275 6.1419277 9.65476 3.8820076 -0.96070266 -1.4545913 -16.360746 -11.0694685 12.000079 27.104685 5.190367 -0.04340478 11.570014 4.570251 12.968949 18.419785 3.3947902 -6.5511756 -7.580879 -1.0184402 -1.4211284 13.871238 -15.464268 1.962234 14.257485 -1.1055725 -2.0657396 0.03618542 -14.1912985 10.4696455 -23.353548 -10.263443 -11.36671 4.101008 -10.519775 10.468849 0.23994502 12.476475 -14.335638 -5.307972 5.534618 0.2353786 22.144342 -3.7811332 -12.245309 -0.9547239 10.940449 -0.44439855 -5.314009 -10.475567 16.260351 -6.606113 0.19298518 -4.127692 -12.173003 2.693996 21.007257 11.927101 -0.38169998 11.691505 -3.729047 10.243838 13.008006 -21.988905 1.1191287 1.7411699 0.2520341 -13.498571 -1.0237424 -0.9372671 5.9484897 -0.6811187 8.325399 11.821773 21.018906 -11.078929 -0.43179393 1.9772528 13.08413 8.405162 31.672909 8.959418 3.5158613 -7.8007474 -2.6265445 3.9124718 -7.6257825 -4.950025 -9.024971 6.040824 23.29837 -8.465215 -4.3933854 -5.5559864 15.934147 -2.2374475 28.00339 -5.026269 28.238762 -16.48895 -0.15148583 -26.454123 -8.836587 -0.70522255 17.060555 10.698547	UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-) is tetranion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine.
50900146	7.6200905 4.046346 -1.175668 -1.7190467 -6.8062043 -1.725296 -4.73669 -3.0929415 4.633483 10.278985 13.163713 -9.121271 -4.9353814 15.745749 3.7419806 0.73035383 18.776531 -2.905192 -11.182934 4.8434787 -3.9065857 -16.227715 -9.625934 3.4717073 -10.532856 4.2945766 -2.1052554 18.618166 -0.23268932 -9.834733 4.094763 2.8107178 -3.2717226 7.5806184 15.0457 -0.49626952 -2.130625 5.8452716 -7.3378625 -0.8226061 -8.472604 5.922909 19.244482 -5.7901278 -2.8276982 -0.63072723 1.2327883 -1.5649612 -2.2916985 4.543604 6.5335503 -9.373777 5.253172 0.021736503 1.2166811 13.983457 -0.9366175 11.767232 -2.020375 -0.059144035 10.163871 -9.325325 -4.2727695 19.146177 -5.569438 -7.244258 3.6901894 6.469763 2.3025296 -6.4269266 -9.375118 -1.3341774 -10.485196 -3.260391 8.468017 -4.98479 1.4746826 14.651975 5.5441537 6.59365 -3.956553 -2.1991227 -1.1420931 11.050088 2.6567473 -5.8359976 3.7283907 -8.331226 14.309591 -4.620828 6.276515 -1.8872813 -6.600458 2.9503634 -1.5385356 8.54551 -1.6081777 6.3785987 -6.976598 -5.376809 1.5197616 -15.163309 -6.5630155 2.8890996 7.807774 9.184378 -8.960534 -13.066752 -5.707287 11.915765 -10.946277 7.4748726 3.7987704 -3.0280607 10.842235 -7.6802645 -0.084699586 -3.232995 7.0896964 11.273498 4.0659738 6.8612614 -4.160984 -3.6062763 13.388721 -14.90068 12.29465 2.200706 -4.317956 10.200692 -0.30696553 1.8767614 -13.477512 2.7853544 11.044549 6.8784566 5.5338116 4.3036942 12.742518 10.927191 -7.8083606 -0.8068665 1.3209714 5.8358474 0.06525285 -8.108493 -10.51065 6.6613173 -4.119173 -2.1859534 -8.372728 -1.8109399 -8.911816 3.6852322 7.681783 -2.7305102 5.2768626 5.126372 10.489486 -6.822074 -5.4887958 3.9255562 -8.008797 -3.2570245 -15.974118 1.7242265 12.664696 4.188404 -8.94135 -5.692281 3.5950212 9.422868 -1.0611999 1.5729952 -4.929166 -3.971691 -2.9621675 9.509907 -2.294824 3.9111888 -8.096186 5.3254986 -10.753722 0.12459581 7.0145707 -0.5683991 -7.936234 3.5389822 2.2760403 1.2778797 9.508592 6.2283826 5.710022 -9.38447 7.709994 1.338607 9.995093 -2.6915498 2.3252347 4.451047 4.1932826 5.8087525 6.3320184 11.7643175 5.230261 6.772211 8.850145 -0.8766815 3.290451 6.2618084 1.6812347 -2.5400844 -8.93054 -9.748407 4.053973 1.3142503 1.9363384 -3.9552488 0.71448225 4.4210625 7.447365 -6.441921 -7.102324 -1.5696108 0.38393137 -12.996548 -3.471895 2.4750774 1.9536555 8.144375 -1.267992 1.0053381 5.1682324 -5.0604005 1.9936262 4.747222 4.671356 -1.3846998 -4.6761246 -15.379704 -6.8322353 1.2215863 -8.858013 3.7257116 -8.984088 -3.4404078 -1.071587 10.361003 -5.142485 -8.361154 2.2472777 1.4022449 -3.9200294 1.1387889 1.2701875 11.637213 7.187269 -5.388594 3.7197933 -1.2236499 -11.677434 3.050669 -9.038208 0.37171215 -5.43683 -7.020667 4.2001433 -1.8994222 7.7368164 -3.907565 1.824171 -2.3049228 -4.1370025 13.801222 8.665501 -0.869557 -3.180849 2.7359793 -4.785017 -8.269145 -15.194654 -4.8333597 -1.1581538 1.8102844 -1.3028188 -7.463971 -15.828699 0.6463729 13.863176 6.300844 6.5471325 -3.5206618 17.230478 6.109289 -7.674607 -17.277594 0.93142176 -4.7221155 2.2863243 8.566185	1beta-hydroxyfriedelin is a pentacyclic triterpenoid that is friedelin substituted by a beta-hydroxy group at position 1. It has been isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite. It is a cyclic terpene ketone and a pentacyclic triterpenoid. It derives from a friedelin.
11513983	-1.3334135 3.2820601 1.1524394 -0.65112495 -1.1642997 -9.863613 0.48325184 -1.8378133 5.132697 1.2864715 -0.5366617 -2.8350294 -3.6019967 3.5569293 1.0078626 -0.1098706 3.18288 -3.3379521 -9.98273 4.959447 -1.6824063 -5.637406 -3.1593735 -2.7579226 -3.7757056 0.41318196 0.88855505 2.8291733 1.0344976 -1.919692 0.5918802 -0.19438666 1.6916969 4.935306 6.7083254 0.5985034 -2.2741222 3.7551162 2.002437 0.7672926 -4.590264 2.0164201 -1.1188669 -0.16416886 -1.0155408 -0.89678407 -0.44273686 1.5493436 -0.6365801 8.639617 3.5662785 -1.2113819 3.834374 0.51967055 6.0683503 1.325907 -1.4396333 2.6720388 -1.5434533 -1.0217799 1.2479693 -3.122104 -0.21612824 3.1286743 -3.0438766 -0.14866918 1.8480241 2.8948064 -0.30225426 -2.6341991 1.103256 2.9671268 -4.1377525 1.6699735 -0.02336187 -3.4781168 -7.8494954 5.2624273 0.25775427 2.3277812 -3.8253474 -4.483023 -2.785285 2.0968926 2.3099718 -1.5159094 2.355701 0.6312932 3.4420238 -1.2683009 -0.7194782 -0.61015415 -0.35840064 2.6030924 -0.55757713 -1.2533758 3.9535863 1.2042481 0.5917581 -2.3942118 3.5120459 -1.5674685 -6.092809 -0.96784806 4.593017 2.1326818 -0.6301023 -0.3690903 -0.021435466 1.9106586 -3.4930575 1.5309583 1.3369677 -0.4542383 5.3661404 -4.110485 -1.1788787 2.3210568 4.237344 2.4040942 4.10222 0.44634914 -4.358828 -2.789191 2.3176064 -8.048469 6.867437 2.914227 -5.377852 3.8564048 0.548387 1.7195395 -4.9423256 6.5652385 9.197671 2.0778563 2.27552 -0.34411395 6.7834144 6.038396 -3.2289438 -0.29610863 1.0025042 1.1245761 9.154004 -3.3083546 -4.008725 5.490402 -4.861802 1.0894413 3.8862276 1.2664145 -4.2471337 1.914326 0.07344542 2.5019338 7.4159355 2.9465473 7.3566513 -3.237738 -8.426624 0.85867834 -2.6330729 -0.80262977 1.8433254 -2.1261137 12.588297 3.9039538 -5.4170227 -0.28361088 3.4756641 4.8758535 3.3046513 0.2225799 -0.35358495 0.6734699 4.8608975 5.034624 -1.2863493 0.2626753 -3.441534 0.6225915 -4.688692 -0.17417338 0.6519239 -2.115182 0.06008984 -2.830523 1.3422924 -0.17227222 2.9646907 2.003353 2.1994128 1.7719084 -0.13636878 2.4926372 2.4518652 0.79247236 1.0015544 0.50384355 -0.02432067 0.20745617 2.1292925 5.6644554 1.8139067 0.248039 -0.19443919 1.5862663 1.0497956 3.886158 0.5677687 -0.26801702 -3.2745602 -1.4024229 -1.2052306 3.3365295 -1.6112952 0.5666919 2.1400309 -2.0405846 -0.2781404 -1.2712302 -0.6982627 4.5188494 -2.2185664 -4.0531764 -2.6568441 1.0903653 1.4022402 0.44471908 1.8495042 2.3401763 0.1353038 0.85703844 -1.2970575 1.3929712 3.9696229 -0.2939814 -4.819608 -2.136206 -2.0871253 -0.7352538 -2.0524387 0.28870213 2.3875859 -0.11632112 1.2195046 -2.226666 -1.5843282 -1.7351699 1.519404 0.79179424 -3.125517 2.2005985 3.524395 4.3889265 0.18106763 -6.0511975 -1.8604904 2.2842555 -3.3121357 -2.4210105 0.7488022 0.7157401 0.30234078 -1.0113367 2.6928532 1.6023544 3.4592152 -0.2765276 0.058000624 -0.28839487 1.3871757 1.7365956 6.0807495 5.457497 -0.28424734 -2.6501863 2.268399 2.2411685 -1.6885794 -1.5178763 -0.49876165 -0.1348322 4.1311736 -3.105764 -1.4742507 -2.4180634 4.809495 1.2260516 2.175126 -2.552445 8.065008 -1.1788732 0.8807517 -6.6207557 -0.14346838 -2.2842374 3.4084551 2.5810866	Methyl D-glucopyranuronate is a carbohydrate acid ester resulting from the formal condensation of the carboxy group of D-glucuronic acid with methanol. It is a methyl ester and a carbohydrate acid ester.
6973639	-0.16447696 2.6876853 0.4769672 -3.2138665 0.9452212 -6.357385 -3.5111406 2.403723 -2.889558 2.4594193 4.715872 -5.0314445 0.61904293 1.3221359 0.081910074 -2.1001282 -1.8040318 0.56314445 -4.7304115 1.3841169 -5.4810023 -2.9860861 -2.853756 -4.5038958 0.7936655 1.4130129 0.20288825 2.731555 -1.3486981 -3.3591042 -0.9869263 -3.4889193 1.226771 1.7821176 0.9672752 2.0316598 0.6278799 1.6303562 1.3448976 2.69789 -2.386101 -1.6703217 1.2698041 -1.2431575 -2.8000152 -0.1933671 3.2491558 -0.7775838 -2.3182106 2.5650506 5.1779275 0.5433171 1.9172014 2.0727043 -0.10626477 -1.0155249 0.10706669 -3.21979 -2.9175928 -0.14033306 -0.34268796 -0.28229907 0.37722433 0.4451924 -2.056937 2.3226492 0.54505175 -0.3754214 -0.058070447 1.3876469 0.5398161 1.9948474 -1.916141 -0.48278886 -2.4724095 -0.10406971 -2.3747876 1.4479405 1.7905518 4.6129456 -0.26422498 -3.3977778 0.21904829 0.32154846 0.25018916 -1.5558691 1.6390891 2.0301173 1.281631 0.8458943 -0.6180783 -1.8580604 -1.345811 0.06594797 -1.7614651 0.82456017 0.5359051 -0.48857218 -4.86209 -0.70383656 -0.05085589 -0.39811835 -3.155474 -2.0840366 1.3331217 -0.43604803 1.4179925 -2.6722481 1.0953078 0.95322394 -2.5423074 -3.426686 -2.7177618 -0.3566118 5.0237164 -1.1904457 3.9544063 0.06987412 2.3880463 2.365276 2.1620495 -1.7225546 -4.390044 -0.81980693 2.948245 -3.0876775 3.5582507 5.5450087 0.81904924 -0.30802026 4.6918015 1.1084422 -3.8473868 1.4736634 2.700578 1.1907625 -0.6191765 -2.3509269 3.3701851 0.12869853 -0.08284 -0.5948531 1.9555881 3.979263 6.498239 -3.4700925 0.71476364 2.478069 -3.27362 1.5010741 4.1836905 -1.0836743 -6.314175 -1.1776584 -0.80527884 0.541921 3.527968 0.95001256 0.9062085 -2.3640933 -1.7516073 0.1340046 -1.2560035 -3.7650383 3.2820249 -4.5130286 6.335501 1.7900786 -2.6067288 0.22065902 -0.3597099 0.75886416 2.850107 -1.3677102 2.2167637 -2.27342 4.814694 -0.08725679 -2.4733295 -3.8808608 5.6422305 0.052683447 -3.1527874 -1.2887961 2.8707447 0.16298883 -4.0228066 0.88662964 1.2008626 1.6107321 5.927083 2.2481697 -0.47492656 -1.8496401 -5.374968 0.59007686 0.14210296 0.88109154 0.57093656 -1.3724996 -2.578691 -4.398587 0.6722838 1.4261087 0.73712355 0.46615055 1.7409413 -0.93664855 4.3144608 2.4861653 -1.4998635 3.0742357 0.55876625 1.6667815 2.2175758 1.4193163 -3.0986042 1.5388281 0.2637879 -1.5996457 1.3434775 -3.8042622 -3.8794842 -0.18827039 -5.5533433 -0.17162977 2.1210523 -2.331497 -1.6217825 0.34755105 0.10615921 6.22778 -1.0483755 -1.5086441 0.67363894 0.078597456 1.1082046 -0.5482598 1.8734521 0.98283994 2.2561026 -1.5803757 -1.3423636 -0.12593018 -0.00024586916 -3.3814876 0.32896343 1.0654527 -3.2780387 2.53868 2.1922398 3.700041 1.1915977 1.8734937 -2.4269922 0.77475643 2.6615999 -4.7128143 1.6465051 -3.2209995 0.55654407 -1.7174301 -1.0753607 1.6690052 -1.5391576 0.19384627 0.7636675 1.2880481 3.1314762 2.0344977 -0.50646037 1.0277716 1.417688 4.1182942 6.7636924 -3.0477047 3.1819186 2.2338598 -1.8009853 -0.7866941 -2.6884904 -4.1508093 -3.4629683 2.8234715 3.5046504 -1.7526428 1.907076 0.5483684 2.549184 -1.0487578 4.996548 1.2629838 3.1443965 -2.9177592 0.056046817 -2.99412 0.23675488 0.38819164 1.5595472 1.6804378	4-amino-L-phenylalanine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-amino-L-phenylalanine; major species at pH 7.3. It is a tautomer of a 4-amino-L-phenylalanine.
5756	3.2205765 4.6486454 -1.3202418 -1.5884755 -1.2027977 -6.535623 -4.601953 0.024180561 1.344948 4.690889 5.224235 -5.215151 -0.9941713 10.303137 3.3921983 2.10077 7.3806086 -1.2154862 -9.504686 5.8825407 -4.931522 -6.7733746 -4.6686954 -3.464569 -4.2440248 2.6370363 0.36131838 10.846368 0.15884365 -2.9715366 1.4058938 0.51816905 1.946273 4.8591905 6.808213 -0.5557761 -0.3223409 3.5915215 -2.4674006 -1.4328718 -6.499881 1.9317192 6.3436265 -1.9565141 0.8162159 -2.8128197 4.394175 -2.2525215 -1.1383444 6.260096 4.070619 -3.4744594 3.9151852 -0.6671817 1.7076429 4.683858 -3.0811152 3.7287557 -2.3136277 0.58996665 1.3653985 -3.0450375 -2.8214998 6.1754894 -1.8894401 -2.7583034 0.7898428 3.4860284 0.19061881 -2.7722142 -1.9766669 3.357715 -2.1851897 0.42694017 2.9418774 -5.246865 -5.4361663 8.645052 5.351143 4.391596 -1.1761963 -3.2587082 -1.129559 3.3880558 1.3214866 -5.2728596 3.489908 -3.8440526 9.936748 -4.038764 2.943717 -4.112775 -3.0577157 1.3220048 -1.2118173 2.2839847 0.08001639 0.91703254 -4.447961 -2.276712 1.5513948 -7.337562 -8.156982 -0.34412843 7.87608 3.3459918 -5.0527115 -5.8401966 -2.654385 4.6891603 -6.054946 -0.09777306 4.70772 -0.98471403 8.376804 -6.799034 0.9930889 0.20260859 4.3976846 6.096975 2.5454159 1.8192601 -4.964965 -3.1102998 7.809794 -9.327108 6.9198036 4.7965093 -4.761256 5.12312 1.545037 2.105682 -9.055422 1.627001 9.054623 4.5253673 3.5435517 0.04933042 5.1974525 7.0537195 -4.9451737 0.6946469 1.1878419 3.4588957 4.407368 -3.4529045 -4.795209 3.74448 -5.673076 2.0900295 2.1812208 -1.3443304 -7.7621584 1.2399504 1.1029204 0.14797199 7.2573576 2.0520658 3.872226 -5.5802355 -6.1621103 0.4960907 -5.216682 -2.4037986 -4.404079 -2.256401 10.077725 3.0640783 -4.107582 -3.6039493 -0.8606844 2.4445357 3.5818343 -0.2135042 -1.0156103 -2.201574 1.0986547 4.962198 -2.9231157 4.1393266 0.083678916 2.5016932 -7.8010545 -0.6827248 4.520268 -1.718072 -1.6213841 -1.8873662 -0.09935509 1.7778566 6.2519107 2.6466718 2.8179162 -2.7983122 -1.0857538 1.9620937 4.6033435 -0.58004296 0.8563234 2.0828228 5.114972 -2.5078833 4.486646 4.229851 4.0890403 2.862234 0.6344558 -0.6486142 2.1066234 4.730023 0.3922916 1.8101026 -3.3720376 -3.1121788 2.2070239 3.3885157 0.04678726 -1.3842698 -1.1409528 -1.749065 4.012983 -7.721293 -4.016735 0.2312746 -1.1320453 -5.4508147 -0.79477906 -0.8488585 0.78424656 0.30934104 2.0424402 2.1918137 4.264435 0.42860782 -1.5994723 2.3017395 1.7399337 1.7591494 -1.3456893 -4.98855 -4.0772347 -4.0840864 -4.3735647 2.391869 -1.93122 -1.4677287 1.0726388 2.5647552 -1.7412076 -3.0801811 1.8173394 3.918297 -1.1105233 2.9703853 -0.24097879 4.467141 4.055206 -5.7293596 -0.39719242 -0.16674848 -5.1446414 -0.3018974 -3.8970728 1.0702024 -7.081677 -3.7903833 0.70229226 -1.415709 3.7460394 1.8120825 -0.05386612 -1.5073042 -2.5584521 6.792746 8.974098 -1.4796736 0.86509675 -0.047730334 -1.1456454 -3.2360866 -6.879035 -6.9804792 -1.0335069 2.829667 1.9539986 -7.604272 -5.3776803 -2.4734955 8.060876 3.0575807 -0.47521782 -2.434468 10.618687 0.13694414 -1.0025488 -8.349207 2.2851784 -3.770997 2.379292 4.4578953	Estriol is a 3-hydroxy steroid that is estra-1,3,5(10)-trien-3-ol substituted by additional hydroxy groups at positions 16 and 17 (16alpha,17beta-stereoisomer). It has a role as an estrogen, a human metabolite, a human xenobiotic metabolite and a mouse metabolite. It is a 3-hydroxy steroid, a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.
10171288	0.22252898 0.7248255 -0.3606521 -0.5708103 0.09287977 -0.5454738 -2.0932279 -0.35434455 -1.464163 0.8053413 1.4356111 -2.5277128 1.0230246 -0.60958886 -1.7121402 -1.9140407 0.4225749 -0.06457146 -4.307733 1.272408 -0.22718412 -0.3018399 -0.5524608 -2.3458967 -0.8965759 0.5149941 -0.4343854 1.4419084 -0.7024556 -2.8687496 0.36771005 -0.634664 -0.3596546 2.2273138 2.950845 -0.32259303 -0.53987914 1.3827683 1.1630019 -0.29755443 -0.38392663 -1.2846644 -0.53590953 -1.2322075 -2.8783264 -0.30018872 -0.1038676 0.29969966 -0.2781212 0.4125617 2.3359048 1.0567396 0.17536846 1.4268786 -1.0395329 -0.67903674 1.2585963 -1.2323273 -0.12110473 -1.8487434 -1.7096941 -2.2907634 1.8254366 3.8827167 0.18886071 1.9715997 1.0040827 -0.6043081 -0.53013855 1.3169106 0.032108914 1.0075403 -2.348182 -0.21712916 -2.835273 1.1477532 -0.59163857 1.0589954 0.4834628 2.2557082 -1.3631793 0.1693036 -0.3104317 4.0666194 -0.2845694 -1.5193963 1.4430159 -0.025195032 2.9458032 0.2606364 -0.57412964 -1.3266858 -0.8135837 0.020467386 0.72424996 0.47570166 0.7762787 -0.3838153 0.35921368 1.3936172 2.5646286 1.7096189 0.21380845 -0.035581864 -1.8644669 1.3146604 1.1588651 0.95962137 -1.3526498 1.7396407 -0.9349501 -0.601398 -1.6731226 -1.1682626 0.43230724 -0.15827371 0.31329736 1.8107555 1.7176708 1.7615701 1.5861702 -1.0184997 -0.9844754 0.0383953 0.123327 -1.7502607 2.4547868 2.174326 0.055645674 0.54785365 2.8114872 -1.5067363 -1.5426435 1.6091388 1.5997871 -0.73368245 -0.5622604 -0.0082755685 2.781671 -0.20018223 -0.33087915 0.5702971 1.8854394 0.77032727 2.6916776 -2.8918548 -2.3292706 2.2828455 -2.1652124 0.33001012 0.16182958 -0.57779074 -0.97560006 1.6402084 0.25920588 1.0076209 0.19270733 2.106547 0.37849098 0.2771053 -1.1078482 -0.02346564 -0.30141616 -0.40324602 0.81228244 -1.8880361 3.227433 1.8320878 -0.4709157 -0.077365294 -1.0184025 2.4212058 1.0468287 -0.52436787 0.3681243 -1.2160572 3.9111328 0.42368114 -3.1292999 -3.500197 0.8608708 0.25883317 0.13929696 -0.381164 1.9700311 1.4523966 -1.2100456 -0.1337254 1.9885756 1.5954014 2.061811 2.2077537 -1.358067 -1.1429677 -0.007137984 -0.025467113 0.64663076 1.42855 2.2370892 -0.3321868 0.3338551 -0.2847787 1.2184955 0.01438682 0.70535976 -1.1640334 -0.4603431 -0.30491546 0.6340603 -0.1414929 -0.8447206 1.212895 0.31742227 -0.7702292 1.2127365 1.5076047 -1.5290494 1.9643959 2.1059704 0.5949646 0.14486665 0.15898699 -0.8929584 0.2651372 -3.6761138 1.6937112 -1.894238 -0.86090857 -1.0648856 2.2838275 0.1713841 2.6530843 -1.4199051 -0.50777614 0.07705164 0.6583117 1.2413092 0.14730749 -0.7774839 -0.4877185 1.0742102 -1.292594 1.1568002 -0.058865443 0.32993507 -0.116070576 0.5258991 -1.3330355 -2.2894452 0.8778111 0.5835574 0.47534996 1.9903426 0.9445646 0.54703647 0.44773737 1.6212864 -2.5987043 0.3457306 -0.5618274 -0.5101687 -0.053165358 -1.1392542 -1.7054334 2.3888745 -0.30905944 2.1419394 0.46895745 2.341625 -0.98996663 -0.3350826 -1.4512212 0.64849156 2.5962706 2.836521 -0.27296233 0.75519276 1.9890674 0.96588403 -1.3005185 -2.1261096 -2.231848 -2.7576861 0.5407981 2.4278874 0.56542134 -0.23661259 -0.9870207 0.73833203 0.79060256 2.8354378 1.3028455 2.2074704 -1.2559401 0.39698794 -3.5054832 0.19021183 1.656348 1.0522652 1.5370533	2-aminopentanenitrile is a nitrile that is pentanenitrile in which one of the alpha-hydrogens is replaced by an amino group. It is a primary amino compound and an aliphatic nitrile.
9822	-0.7087364 2.206887 -2.0127382 -1.1961808 -1.1514875 -1.2018683 -1.830493 1.5196005 0.10931553 0.29563132 0.7109413 -2.4557858 0.8775174 3.62658 1.1001619 -0.88659364 1.8715702 -0.08438592 -3.944721 2.4053347 -1.2146693 -1.9228834 -0.123279124 -2.7667654 -0.89718395 -0.45963627 -0.26234472 1.3951633 -1.5475875 -1.9853761 -0.022321448 0.47176763 1.9915724 3.4022052 1.1773232 3.0183003 0.7201623 1.0823791 0.7638209 0.14349425 -0.37220153 1.7756279 -0.5629545 -2.2041852 -0.74715346 -0.16255488 2.560537 -0.7857188 0.10224214 1.7407963 2.4470654 -1.0837901 0.93940586 2.3814394 0.89736587 -0.13651559 -0.67103744 -1.6309906 -1.2301663 -0.34120715 -0.27382016 -1.3377483 0.33382916 1.914471 -2.3830175 0.52968204 -0.1639798 1.8040793 -0.74959093 0.8374599 1.6450173 2.1080842 -2.2444263 -2.3465703 -1.4564779 -0.4175092 -2.8428714 1.4157727 3.087001 3.0538733 0.2725888 -1.7737247 1.1476938 1.546519 0.0002999343 -0.13270861 -0.3279601 0.29787773 2.2106647 -1.6748178 -2.4694452 -1.1790961 0.14533328 1.1159583 0.112771675 1.1741779 0.82409054 -0.38174564 -1.683602 0.17492074 -0.2848978 -3.1374822 -2.346841 -1.3064536 1.6675191 -0.71722966 -0.03190642 -1.0321416 -0.15650189 1.0361784 -0.20844543 -0.7358088 -1.8926927 -1.8108366 1.9644709 -1.8151424 1.7460786 0.9027518 0.6802435 2.7860363 1.0812701 -0.81482226 -2.2288847 -1.311186 2.43542 -1.8773943 4.146466 0.8020368 -0.04946295 1.6609392 1.780415 0.764773 -3.9879148 0.83662593 4.1237 1.0184296 -0.029187806 -1.0568671 3.6760418 4.163267 -1.2656153 -1.3727677 -1.5984018 1.721474 3.2408822 -3.2115958 -1.6722426 1.5850717 -3.0542336 1.3067435 1.3638744 -0.5521318 -5.2993474 0.21521969 0.31022832 -1.2095383 3.0306623 0.84647 0.8130961 -3.6740422 -1.1982448 -0.16931951 -2.2151499 -0.34131682 1.8332568 -2.6472783 3.4108944 1.7029382 -0.6979833 -0.46247247 -0.4147286 -0.9283707 2.8408105 -1.0468524 0.8480629 -0.49059495 1.571318 1.9094858 0.28104112 0.7653619 2.209063 -1.3226885 -1.4209441 -0.18373059 1.8830401 -1.2396741 -2.3925657 1.2803954 -0.112992674 -0.3285235 3.837893 0.1595231 0.18720216 -0.8935313 -1.9085954 -1.2581152 0.48338038 -1.374537 -0.23879477 -1.2950262 0.11079606 -1.9838871 0.65114367 2.0452168 -1.555175 1.4410412 1.0047228 -1.0604665 2.728726 2.291801 0.45023012 3.3666286 1.2267787 1.2519338 3.7672725 0.8329856 -0.35385224 1.316159 0.3550724 -0.3881377 0.24518102 -2.773759 -3.2821827 -0.4187634 -3.1641865 -0.49046692 2.142655 -1.1913314 0.60079646 -2.0794046 -0.2859716 3.5491812 -0.13689113 -2.0325842 -0.14608301 0.2996542 -0.04605335 0.4454958 1.01794 -0.17375942 1.2939843 -2.1625576 -1.9934515 0.30056527 -0.51486915 -2.3697553 2.1430526 0.6531949 -1.1096996 -0.09717104 1.9689335 1.2577474 1.1512872 -0.3423617 -1.500115 0.66823345 2.0567586 -2.4534132 1.1444148 -2.56661 -1.1413498 -1.6636918 -2.6348593 1.3670971 -3.7093234 0.3830269 0.08803407 0.313972 -0.050077874 0.64134896 0.12702657 0.62717587 1.476326 3.4002898 2.7118866 -2.6090784 0.93627053 1.156334 -0.51120985 -0.56258416 -2.4789968 -1.3413422 -0.45133194 1.6529748 1.4305861 -2.2892134 0.7323776 -0.03508456 1.323917 -1.0735437 1.3018986 -0.92290425 2.5762038 -1.3442519 0.06760579 -2.7291644 0.5754155 0.4475586 0.69167143 1.5672799	5-methyl-pyrazole-3-carboxylic acid is a memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole.
15939563	3.158296 2.0488226 -0.761023 -2.8028104 -2.7176776 -4.491178 -5.8274994 0.15746537 -2.7035677 2.9252398 6.225468 -3.497147 0.79459786 5.7369223 0.7552037 -1.6247888 6.835991 1.691736 -5.935566 4.578758 -2.0486898 -1.8224258 -3.5847166 -4.042214 -4.386105 -1.6444814 2.7416763 7.6708517 -2.5554678 -2.8679397 1.1123177 -0.76164895 -1.2167602 3.5362139 8.55124 0.84797263 2.4534314 0.75019145 -0.34548348 -0.7117158 0.53166914 0.88084096 1.3902514 0.5835334 -1.0685972 0.34190404 0.44337705 -2.109076 2.2192302 -0.24967611 3.7801101 -1.2015328 1.0010228 -0.56689185 -1.850542 0.0790388 -2.8422313 1.2850541 -1.6283993 -1.4866459 1.1373849 -0.83365506 -1.2119558 5.912114 -1.4774888 -0.043438807 0.52741086 2.2046783 2.2553077 -2.933338 1.7236869 1.0091915 -4.6180024 -0.92705667 -0.5848591 -2.0639813 -5.83442 6.0317187 3.787176 4.968855 -4.4339447 -0.111238554 -0.21786803 8.3045225 1.6706297 -4.123558 -1.201962 -3.5648172 7.847991 -4.504606 -0.87960184 1.0178757 2.1801348 1.214116 -4.035461 2.8543043 -3.2085617 -0.104077764 -0.904279 0.27000272 3.5905142 -4.349917 -4.009992 -0.31967336 2.0555336 3.5320878 -0.879009 -2.547332 -2.6192384 4.125196 -0.42382053 -0.38942355 -4.259881 -3.6830394 5.0734787 -5.2987423 -2.3571138 5.782941 4.336392 4.060292 1.9764861 -0.7937664 3.330712 2.3116055 3.6358364 -8.61682 8.475362 3.3451843 -2.1406374 3.6725397 2.0246243 -1.540858 -7.496566 5.554849 6.3491206 -1.1281122 2.4275744 1.168189 5.3627477 5.4561434 0.11031394 0.015250631 1.4876522 1.7814614 4.0138836 -4.62559 -4.261371 7.1390224 -3.295815 -0.94557303 -1.6384443 0.07828116 -3.6100783 1.8748728 1.1250825 -3.6365676 -0.30470657 3.4845273 6.2388177 -3.182024 -7.2438436 2.8336189 -2.7211885 -1.5539494 0.9762362 -3.067672 6.6490545 6.9877586 -3.427797 -1.1576852 -1.0698023 6.218909 1.7848064 2.726467 -1.9006023 -0.22313696 1.5464053 4.6461887 -2.2635024 -0.40503937 2.4103436 0.24530935 -4.4377007 -1.8838136 2.503157 -2.8070588 -3.8317778 0.7717358 -1.6574981 2.6086318 4.813351 2.5088441 2.1106615 -2.1713424 2.5267992 2.8645723 2.927116 -2.2602496 3.419648 4.7324476 4.8791714 1.2089522 -0.270972 0.7513704 0.006432295 0.78659916 2.3644507 -2.2398853 1.3998196 0.44130248 1.4347334 -0.32186282 2.4655073 -0.5509478 2.0350223 0.90841436 2.9826665 -4.4231486 -3.501377 -0.37116486 2.647736 0.6897627 -1.9745462 -2.0591521 -3.8662412 1.3889319 -3.51482 -2.2833292 -1.4827538 2.6847723 -0.015585758 0.3889619 1.6021199 -0.97843814 1.6064126 -0.60094714 -0.6482892 -1.3935854 -3.3462768 -3.5718765 -2.128864 -3.4169524 -2.5081391 -1.341565 -1.9203151 1.6655405 -0.76252043 2.2022934 -3.8990846 0.19384846 4.2734094 3.3565338 1.9442515 0.8103634 -0.7653085 -0.5905099 3.9880316 -2.9750803 -1.1304322 -2.6943333 -1.4988681 -1.4729114 -5.2598248 -3.1695256 -4.107079 1.6021674 2.761669 1.2416344 4.027965 1.956475 -0.8004383 -4.9347396 0.28070158 2.3330507 0.76733375 -1.0344353 -0.9534442 1.3538113 -3.35677 -2.0838494 -8.124932 4.282742 -3.4421206 2.2471976 -0.32608005 0.2430188 -1.1896309 -0.18519223 2.724568 2.7456381 1.9290124 -0.5093101 3.793565 -1.4615909 -0.85133404 -3.4639072 -0.79570794 0.10549395 -0.034115225 2.1687315	Nigragillin is an enamide obtained by formal condensation of the carboxy group of (2E,4E)-hexa-2,4-dienoic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an enamide, an alkaloid and a tertiary carboxamide. It derives from a (2E,4E)-hexa-2,4-dienoic acid.
71296161	4.502429 7.6706676 2.7255762 -5.239025 1.1331103 -6.577338 -2.771708 6.3497467 -2.2375183 3.742311 6.9581876 -5.90567 -0.20067418 -2.1901248 -1.5256357 -4.369665 -0.7522234 3.7874062 -9.06864 0.8405843 -6.772222 -4.730193 -1.8900497 -8.797779 -4.7164974 4.472557 0.1832177 6.0180035 -5.635633 -5.6724496 -0.3136073 -4.3940115 -2.011479 5.040114 6.594325 4.964938 -2.263641 11.000167 -2.116344 4.6018133 -4.242844 -4.2901683 -1.5473515 -4.1709642 -7.958944 1.3130075 0.020334117 2.3551044 -1.5590062 3.957669 8.751628 2.1699893 5.490987 4.707895 5.860547 -5.343463 1.8674543 -1.5977715 -2.6425028 -3.3976045 0.034358136 -9.164414 2.442656 9.848803 4.5959587 0.9670134 1.6802686 -2.318661 4.6767564 -0.57883525 -0.04390694 0.77320254 -5.9637146 4.217962 -2.4694035 0.5648672 -4.249734 4.849966 1.6971723 2.3256752 -4.89421 -3.3016198 -0.24409015 3.433641 1.1498716 -0.95019954 5.7503214 5.379316 10.663447 -4.053946 0.9220667 4.0055857 3.7504926 -1.4969904 -1.2484803 1.1377043 5.077592 -1.1877998 5.536117 4.685349 6.0067654 3.8683543 -4.7420874 -1.8669606 -8.14116 1.4494975 0.7928582 -0.4787308 3.0404694 7.8276696 -4.70274 1.0713059 -6.4717665 -0.5447863 3.82166 1.338479 -2.399405 1.202872 5.650088 5.458156 10.370134 1.8234645 -9.397076 -0.8841867 3.712748 -11.557486 7.645127 9.933151 1.5945842 6.584484 8.753202 -3.637332 -4.944862 4.9519386 7.7906294 -0.7286067 4.821612 2.244101 11.977699 1.0114893 -4.4076104 -0.22232243 -1.7107915 4.605386 10.826963 -12.963057 -1.9679582 10.623884 -6.5680704 2.177298 4.1713815 1.4922938 -7.7132154 0.29073626 -3.010544 3.8314 6.794464 10.454984 12.411574 -1.3650984 -9.00684 2.4405398 -6.1053214 -6.222529 6.437508 -1.6101533 7.532496 6.05367 -7.3044086 5.7452946 5.448972 8.841531 0.34771943 -0.674835 -2.736879 -1.3625544 12.629893 5.5555654 -5.159726 -10.007413 0.20494753 1.6163942 -5.2670903 0.5495572 4.7394433 2.652782 -0.4404386 1.1702579 4.4393153 6.1891775 1.7780273 11.881368 -1.0791265 0.11824098 -1.9233795 0.13011771 2.661786 4.791419 0.5838462 0.7248782 -7.9296474 -1.9099238 4.1328726 5.5940704 2.3762968 -3.479904 0.58325344 1.3136332 1.9753783 3.8413613 -2.9085991 -1.6474668 2.822901 -5.9598575 -1.4992759 -0.19027759 -4.3783245 -0.6112813 9.934504 -1.7377765 -3.4977152 3.3598852 -4.44263 5.019852 -14.170448 -0.7850093 -3.3486443 1.2479756 -5.234358 4.0240045 0.4437983 4.010767 -3.7835631 -4.5480995 1.6774834 -0.3160683 10.805724 -1.4649906 -3.7571068 -0.6718323 1.1743493 -1.206523 2.9846466 -3.8980224 6.234241 1.9486822 0.85035825 -0.5961935 -1.0081624 5.1818566 5.0008836 -0.2794987 -0.28536466 0.21712936 0.85533077 -1.8192594 4.296601 -7.427449 -4.3171506 -2.4963727 2.7424235 -4.126954 0.9079755 -4.3931284 5.904914 -1.0532184 -0.5493666 -4.7509875 6.0886116 -3.9839635 -2.4893622 -0.8686532 3.1036072 -0.1502551 4.708919 10.007563 -2.380261 -7.3417516 5.3537016 -0.8152785 -1.4007199 -2.6436684 -4.2025003 -1.624855 8.164358 0.88559854 2.2006934 -2.461948 4.6884384 3.066782 8.488724 2.1508942 6.5876203 -2.3048296 3.7499437 -6.322543 0.94544256 0.9819762 4.3828077 5.742654	1-lauroyl-sn-glycerol 3-phosphate(2-) is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-lauroyl-sn-glycerol 3-phosphate. It is an anionic phospholipid and a 1-acyl-sn-glycerol 3-phosphate(2-). It is a conjugate base of a 1-lauroyl-sn-glycerol 3-phosphate.
71581226	2.831099 8.305178 3.279952 -16.46941 2.1884582 -13.124489 -4.6125317 11.188925 -10.734209 5.377761 10.27428 -20.342619 -0.37138417 -5.2775793 -4.5303907 -6.896177 -6.147945 7.096917 -19.07257 0.1017226 -14.987998 -9.477005 -1.5172527 -26.248384 -5.6950636 15.559749 3.227421 15.575237 -11.097783 -11.148321 4.0903416 -10.5972805 -3.3146036 12.31653 13.909043 12.691777 -11.3673 25.495033 -7.911278 15.334779 -5.215011 -18.177347 -2.3432283 -4.2121687 -20.043612 -1.2167526 -5.2730274 8.332689 -1.617979 16.123198 13.962745 7.6419387 10.55962 10.521576 10.513184 -13.037559 6.4662333 0.056770623 0.76554793 -6.7741494 -4.808427 -22.959867 7.25995 24.676529 9.902845 1.684465 1.3788813 -1.4183304 2.2707953 -3.3421154 -1.3019719 -0.4902573 -10.099898 10.926986 -6.3124714 0.68425786 -2.9584553 10.229764 2.9484906 4.8086805 -15.783291 -3.855707 0.8255264 13.663561 6.273028 -4.4743958 9.49728 7.37386 25.928621 -9.141056 3.7801394 9.272484 8.465499 -2.392127 3.2154937 1.5949947 0.4517448 1.7079474 6.3717313 16.336456 11.439744 9.945714 -10.371854 -3.8043673 -13.540654 6.8122706 -0.9210412 8.415086 5.865491 16.874798 -10.643817 7.0695767 -15.791234 -2.7323837 4.373255 -4.807701 -3.504598 9.2362 12.061402 20.17598 21.06835 10.4122715 -16.736595 0.16147013 6.2359786 -26.19796 14.4735565 23.49698 0.6464076 9.37664 24.09106 -10.80691 -9.532424 9.164188 13.6956 -6.9692516 6.4078436 4.86278 28.33259 -4.1678276 -14.990505 0.88907826 2.032984 11.540236 22.554367 -30.485592 -9.376767 19.663765 -15.721422 2.2650497 5.919894 -1.2953713 -14.729609 8.209435 -8.523232 5.6633854 11.90868 19.931637 26.99286 -1.0812731 -17.543995 3.4701214 -11.16274 -16.075462 13.623873 3.4133294 14.440427 14.81157 -7.73728 13.627918 5.0745816 19.84583 -2.5101526 -0.06309496 -6.682368 -3.1981764 28.048655 14.980265 -27.672026 -30.860542 2.5294046 1.7114774 -10.329523 5.1169705 14.702946 8.964882 -2.8450935 1.6777658 12.849112 20.21719 6.1705575 24.551607 -6.7384434 -3.3750267 -0.4434655 3.0977292 1.4198604 13.962476 9.540279 1.9021485 -11.610528 -0.862686 7.5697155 7.52325 4.9177313 -15.6484375 1.3663576 1.3063112 2.0863729 1.3527756 -3.696334 -3.4994388 7.794899 -15.299951 -1.9373312 1.0381138 -15.207084 -1.3198833 16.632196 -8.320638 -6.8391986 9.977447 -8.116464 9.069402 -34.80951 3.2710938 -10.375978 2.4839556 -15.2353525 18.133022 -0.4410271 4.3954153 -12.479967 -7.580011 4.3414335 -2.1662252 19.77222 1.890287 -8.909946 2.0468278 -2.4859545 -5.6323185 7.669454 -5.4435964 10.915041 7.9040146 2.549085 -6.48401 -9.012993 13.972825 12.553784 -0.3547619 -1.8533636 8.039299 1.2866042 -6.905236 11.267426 -14.102483 -12.171717 -4.235049 3.6450188 -11.02401 -1.3412062 -7.102849 10.471538 1.2509723 3.0312498 -10.655772 16.34416 -7.8415065 -7.8634267 -9.10726 -1.8379015 3.7069542 6.2291317 20.666641 -7.614621 -7.8723044 12.892361 -7.7634606 -11.126169 -1.445094 -5.408752 -2.0682678 20.44676 6.7613125 0.16396952 1.166975 14.009448 11.014197 16.573538 4.6512375 14.090203 -5.1026206 3.6086662 -18.078197 8.31547 -0.7500489 9.356247 10.406742	N-(2-hydroxyhexacosanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
5281224	12.32839 12.211389 0.14388052 -12.758431 -13.754323 -9.669587 -13.829815 1.609677 -7.005992 14.9147835 26.874676 -13.434452 12.1191025 18.926676 9.636179 -11.981126 19.561386 -1.9630197 -24.699768 7.0462766 1.3451554 -17.241257 -7.435305 -11.000967 -14.754373 1.1381934 14.9277115 29.08219 -5.3135495 -17.610153 -1.9473908 2.2161968 -4.7597632 9.424078 25.143543 9.163223 5.4478693 1.8506622 2.1685882 1.3698728 4.2170405 2.5174568 7.961849 -10.412335 -0.9774847 7.1574125 -1.2603315 -3.900267 -0.39359838 -1.7430488 15.376908 -1.5141323 1.2669537 6.513047 0.7937701 3.8286965 -7.235858 5.2276745 1.5990663 -4.7105627 9.759891 -0.40918308 -6.903454 14.830652 -6.408463 3.1019328 6.365763 8.346955 5.423615 -14.234939 11.955886 -0.92820466 -22.828365 -3.9217057 -4.708045 -5.4129477 -16.529358 16.031239 13.614361 13.246176 -6.2324877 -2.0712824 -0.17833601 18.072052 0.98298174 -2.397027 -9.520329 -10.907673 13.811031 -8.110051 1.1391844 0.39241064 8.792152 3.702125 -3.0018597 5.031829 4.067957 1.974871 -8.790239 -0.3580388 8.98799 -15.623012 -12.439811 -0.5349514 1.8447244 9.916302 -4.095865 -5.696617 4.2969494 5.473433 -7.529709 7.0326486 -15.911812 -16.471567 5.7266836 -9.754703 -6.431135 9.593414 8.690874 20.237131 12.984105 -3.4967651 12.954403 -0.6005164 12.0595455 -23.458158 14.936435 7.2869544 -6.3768754 13.295549 4.175628 -3.9323258 -19.382662 5.4480796 16.006918 -1.4148349 2.0377417 -2.625127 23.858582 21.207336 -4.1037087 -0.41826612 -0.4939935 7.989399 12.287728 -28.551386 -14.690145 10.701645 -8.851678 -8.437457 -9.014333 -2.028146 -21.970171 8.561346 10.394974 -10.873959 -2.0700173 12.23484 15.968693 -12.117367 -11.3861 13.747232 0.29952836 -7.0549574 5.55486 3.7451468 8.324394 18.969145 -11.683414 -4.282788 0.17809093 20.591755 -0.43578145 7.567249 -8.539589 0.668694 11.450686 10.676159 -1.3584188 2.7981787 1.6903276 -1.9766245 -17.653748 -4.86985 -1.2424355 -2.8065214 -19.210506 5.5765977 -3.373607 -1.0638795 9.155747 13.394593 8.299607 -6.9765353 13.554109 9.631215 17.653152 -9.709015 9.975596 7.5887666 8.917416 2.5134523 0.897691 7.597923 -4.7338543 -2.3537874 7.7409353 -12.120142 13.226921 -3.2832022 0.026107565 11.046059 8.110594 -4.5685782 10.287404 -4.154717 5.02474 -5.4660435 2.1422389 2.6051664 3.9380696 4.566454 -11.926885 3.3043272 -10.532258 3.451658 0.78152275 0.31261563 4.282846 6.790247 2.8004236 11.34362 4.8005905 -11.189856 0.65871435 -7.42078 -2.9847033 -10.577908 -7.9617333 -19.244568 -7.2532973 0.5500995 -4.85568 -5.359342 -4.5804 7.816061 -4.918669 5.6601067 -7.2463865 4.221702 4.6681476 6.1843476 -1.2849483 2.8727837 0.6521716 -2.6434193 11.248208 -0.82061005 -2.8614075 -8.325559 -3.1716938 -9.447244 -13.739855 -0.9696194 -10.110396 10.648456 15.065173 4.685904 7.045905 -3.4705288 -2.9297802 -6.7328763 1.5837718 11.750044 -6.2037535 5.357253 1.0682615 15.258956 5.579101 -4.7707796 -21.847546 13.5465975 -6.027156 2.565975 3.2650015 0.93293375 -4.8068166 3.2638211 12.877843 12.6356535 5.581308 3.2637198 9.001384 4.143818 -6.3836517 -11.179619 1.6994274 5.2557874 5.302067 7.947211	Astaxanthin is a carotenone that consists of beta,beta-carotene-4,4'-dione bearing two hydroxy substituents at positions 3 and 3' (the 3S,3'S diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein. It has a role as an anticoagulant, an antioxidant, a food colouring, a plant metabolite and an animal metabolite. It is a carotenone and a carotenol. It derives from a hydride of a beta-carotene.
71464673	5.5133314 7.9944034 -2.4442656 -8.902835 -4.747054 -12.179161 -4.0397396 1.9768041 -4.658164 1.8351302 5.5250955 -10.873096 -2.007735 -0.8290703 -3.7513502 -2.162019 4.7394 0.5489114 -5.840592 8.269329 -8.884754 -2.808822 -8.313005 -8.511867 -5.467006 1.1028252 4.663053 9.665337 -4.443725 -5.291238 2.1943479 -0.029796213 -0.062317412 9.457453 7.345649 2.0221288 0.49655685 2.9953284 0.70844585 7.575641 -6.41873 1.3468008 3.0519028 2.3614676 -8.057595 0.8572237 1.9277841 -1.0051917 -2.8513973 4.0119967 6.575869 2.5646963 -1.9986556 2.171658 2.3101969 2.7568758 3.5676785 2.8331437 -2.888852 -2.8929532 2.4477463 -6.902297 4.742546 8.458033 -7.9876657 3.8835063 3.5273817 5.0056124 1.466937 1.2224822 0.04789689 7.6014714 -8.305918 -2.913531 -1.9167876 -4.1496854 -5.7884026 4.8922796 3.5165138 10.070993 -10.103062 -6.8439903 -3.9733849 11.548677 7.3707433 -10.104972 -0.24684486 2.727361 11.322013 -3.6551368 -0.83224905 -1.5600729 -4.514586 8.000956 -4.671087 6.725626 -2.387431 -1.5301473 -5.898326 0.6725446 2.9864087 -4.607223 -7.9374638 -3.3139918 1.9163822 -2.465582 -8.552159 -3.4743853 -5.5931387 9.120567 -4.185829 -3.9525511 -3.3018143 3.57986 6.381406 -6.863416 1.7078965 6.812885 6.025301 7.7108536 0.40286997 0.16173436 -5.3673935 -0.4408781 5.1585245 -9.020585 14.48713 10.049428 -0.40743068 3.16815 8.783244 2.7288406 -12.14325 9.3708515 9.944549 -1.2847105 1.161891 2.554544 13.0485325 2.4469051 -2.1572173 -3.1791058 3.35283 6.571251 8.508307 -9.671771 -6.090696 10.09011 -4.0209293 1.4989405 0.059268907 -0.3994519 -3.9826305 0.87753415 0.029540986 -0.5670672 6.6038823 4.9392624 7.818697 -3.5738447 -11.468274 -1.4509219 -8.349324 -6.3315053 -4.7550883 -11.5989485 17.170671 5.372601 -4.7922354 -1.7334689 -6.1821647 3.1400113 5.8407626 1.6219184 -1.7934725 -2.110825 7.1179814 11.921394 -11.002804 -8.311228 6.710023 -0.31904572 -6.847571 3.988254 7.148529 1.9301904 -1.8387818 0.74856895 2.1995606 7.5931435 11.485512 5.7128773 6.9056845 -6.8987875 -4.4996257 1.0861342 4.1353884 1.6089908 2.952329 0.053916417 -0.19130614 -1.4383098 2.085563 6.251829 0.5992421 2.375372 8.006317 4.0535946 2.918903 9.096858 5.4059167 -2.6879597 -1.5244657 1.2525417 5.7009087 3.9723086 -4.862389 -6.544125 0.79030514 2.4796515 4.543223 0.31807828 -5.4022417 -0.7058356 -7.4712744 -1.6823895 -5.302185 2.1212876 -8.48672 7.162516 -1.3402966 0.88774085 -6.228111 -1.9459314 5.845305 5.793963 3.260501 1.312194 -1.2683221 -1.7840452 0.71890104 -1.938928 -4.902058 0.7936201 -3.6006608 -5.400973 -0.9153763 1.8228371 -8.192857 -0.045656487 12.025598 4.662815 0.61925626 2.2648227 -3.6496477 4.779531 7.178377 -5.5849924 2.8263204 -1.8288815 -3.1942358 -4.8443427 -2.9037106 1.523592 -1.366895 -0.20804659 2.1614678 2.06887 8.63007 -1.3589983 -2.9753025 0.096928 1.8448453 5.7130423 9.7163725 -4.9889264 -4.3095174 -3.9534929 -8.770064 -4.4269834 -9.063105 0.08405383 -0.9355173 1.1022373 4.3560057 -4.3406587 -0.7175142 -0.8421805 4.4002857 -3.426546 10.696742 -4.606792 9.151132 -5.1990857 -4.4163938 -12.088434 -0.96982586 -2.8493898 4.2109413 4.8275914	Asp-Val-Pro-Pro is a tetrapeptide composed of L-aspartic acid, L-valine and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-valine and a L-proline.
56605323	0.46276355 7.0884914 -4.580023 -3.8491457 0.08279765 -4.6103315 -12.315174 1.3368131 -1.64642 0.076583736 8.868909 -8.651619 -0.9498615 11.033977 -2.1270459 -1.1826711 5.5405703 -0.061873306 -13.689496 7.0332613 -8.91326 -1.1839765 -0.18724698 -5.2493505 -4.3669643 -0.77565 0.7651121 7.169433 -0.17452283 -3.8232145 -0.48000622 -1.6976467 3.907686 8.933 0.4636749 3.9386783 7.3419275 2.305335 -0.17748335 -1.2956938 -3.2468696 -1.1415447 0.7932726 -6.871626 -5.0792465 -3.5385556 5.4311657 -6.4632154 1.80862 0.66644865 6.093446 2.7815247 4.042041 3.4192882 0.24567944 2.4812903 -0.98313355 -6.0736465 -5.809372 -3.6636193 0.50602543 -1.7227528 1.4843447 4.768768 -1.3351862 1.777044 3.4182703 2.5605888 1.4346986 6.340822 0.41590524 3.4370494 -1.6547265 -1.7639433 -4.5590115 -1.3963971 0.45624077 6.1567736 11.543837 7.3821626 1.7734298 -2.786566 0.88266045 3.0241055 1.0308878 -4.134268 2.566153 4.4398165 14.068327 -4.037616 -5.76155 -6.1491756 1.3470901 -0.48202357 -2.1240249 5.563061 1.5510077 0.92708033 -4.9123273 4.9830084 4.268901 -4.0551586 -5.467709 -1.6971581 -1.4718841 2.16466 2.1305227 1.8433622 -2.8578045 6.1015906 -1.5714977 -3.0452318 -2.6008554 -4.2286124 2.457937 -4.0150967 -1.2720717 4.563681 2.0341387 3.926302 5.2510867 -6.3212852 -6.6194696 -0.51556975 2.5955431 -4.7905903 10.526575 6.669292 1.4986376 4.2261515 8.290059 -1.8788052 -13.041672 7.134865 12.632701 4.210161 1.6302526 -0.31546718 5.618688 4.060213 -0.7501274 0.51992357 0.43973556 3.7727199 8.850963 -13.450362 -5.1441693 7.027058 -6.8737974 0.3392532 3.6764505 -3.9702775 -8.678134 3.443858 -1.7970742 -1.9290541 8.030714 5.923712 0.051105402 -4.5205135 -2.8438509 -1.5172011 -7.250704 -4.246025 1.1052537 -8.619402 14.339138 3.0458658 -4.888084 -0.30171728 -2.5113122 0.31616488 10.489811 -1.0891585 4.5449853 -6.5146103 7.8867164 1.2706861 -3.746318 -0.51482904 8.345889 2.9528508 -3.3872774 -3.2680635 8.136392 0.8099177 -8.601624 6.2278233 2.7699795 3.6091201 11.239434 2.9203758 -1.3897175 -5.9728475 -1.7105327 -3.8133926 0.5391591 -4.534021 -1.6164844 2.191356 4.3684945 -4.223122 0.16001754 1.1105214 -1.3656956 2.7947056 -1.396328 -3.5650282 7.5687747 2.6463325 -3.0715828 6.4795957 5.691522 5.494689 5.8183274 4.333884 -3.7852051 3.0013468 -5.1033216 0.25822252 4.3053045 -9.648897 -7.9048753 -2.9326136 -9.447513 -1.1462523 3.4139175 -7.1512556 2.4189353 -1.8367643 6.1907578 11.327838 2.36625 -4.92228 1.464169 3.886831 1.0401635 3.7765877 0.5172341 1.8997424 1.0222671 -6.740379 -4.2664638 4.904618 -0.7460166 -2.5189075 6.580059 3.6544461 -8.773987 -1.1390419 3.7187176 8.096673 8.230491 -1.3848718 -8.132322 -1.8454208 4.1642118 -3.1328871 3.3703172 -6.261547 0.8650332 -0.83321494 -4.0075145 3.5361633 -5.6988444 -1.6820128 -1.1779768 -0.18592682 1.0010154 1.3296185 4.5501943 -3.7125366 2.6439517 6.5626516 14.740419 -6.2606473 1.4223895 2.8541045 -3.1784806 -2.2766142 -9.441581 -1.8777606 -6.8320856 7.7758803 4.948092 1.3609576 0.44573778 -3.5276093 0.2597976 -0.39207008 5.066684 3.5666347 8.239384 -8.423445 3.9278688 -7.777082 0.73376304 8.197051 0.15482818 3.7736292	(S)-carfentrazone-ethyl is an ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate that has S configuration. It derives from a (S)-carfentrazone. It is an enantiomer of a (R)-carfentrazone-ethyl.
46224579	-2.1303809 19.321049 8.974534 0.6883022 2.4857385 -43.253147 5.2557616 1.0974495 26.221327 8.785927 -0.80099905 -12.181585 -20.492151 18.194063 11.050501 -6.273467 11.43067 -15.549731 -52.273098 25.365082 -12.824494 -29.703688 -24.211992 -9.928305 -21.833305 5.886702 3.1775265 12.748693 2.930823 -10.754739 3.4950411 -1.5569496 7.145073 18.063581 37.46721 -1.2890997 -9.239153 21.251286 3.6223137 -1.7216359 -25.27035 7.6662364 -5.7753973 1.3021058 -7.688344 1.8534472 -0.7471002 13.147948 -2.229624 40.950558 15.433167 -6.44701 20.140057 2.5432162 31.690304 0.17997943 -9.034117 17.669662 -9.88205 -5.4319534 8.414107 -16.43264 1.8117996 14.255671 -11.001855 -1.532413 6.6958847 8.828056 -1.2447857 -16.01091 1.139429 10.591974 -18.67104 11.290558 2.6913502 -12.202578 -33.65137 25.073467 -3.3634944 4.611881 -14.805618 -14.912243 -9.999566 4.250808 8.174591 -2.5182528 21.40459 6.014111 15.658613 -8.366986 -2.030874 -2.4705815 -0.36258507 3.3626103 -3.0237818 -11.229926 19.255758 5.9600873 2.0361423 -7.3414187 20.030296 0.42721832 -29.036291 -1.0024464 18.636368 8.59991 1.0955693 4.407403 5.435877 8.848619 -14.765733 12.643392 10.253818 -4.876836 30.768797 -19.000168 -10.187873 7.5986137 22.14162 16.063581 21.464682 6.914249 -28.888697 -6.622283 11.545257 -40.40204 32.141087 16.655472 -25.391758 16.72026 -0.014965802 7.531021 -23.054264 32.113354 46.409866 9.946556 14.9517355 -6.620322 29.23779 27.966358 -17.026192 0.99385023 8.569245 8.184355 46.43927 -13.831579 -16.69143 33.711956 -26.901546 6.6843753 22.068558 8.696247 -21.236708 5.7278986 -1.9911457 15.578518 38.752426 22.09479 39.727276 -9.25003 -35.614273 3.0229478 -18.86561 -0.397846 11.961392 -6.1104994 60.366657 13.527831 -20.854458 -1.557601 17.00456 23.411379 17.795778 -7.137809 -6.836513 2.6805358 25.748703 22.547472 -3.1839914 -0.8794658 -23.266546 4.939902 -20.29083 -1.1343099 3.9770029 -7.9938097 10.094925 -18.875257 6.296593 -4.0562105 12.871553 12.393817 5.0498934 13.491021 1.0952108 17.454966 3.7247963 1.1291087 1.2847999 3.8755445 1.5144228 -3.1451428 13.408205 26.980078 13.406232 -0.8458747 -6.993841 1.4475166 0.26162374 19.469086 5.429488 -4.6234293 -17.65795 -8.294917 -11.604342 16.19876 -4.1201854 3.0108054 12.432238 -14.333854 -7.512195 -6.257813 0.8985207 20.072536 -7.61398 -22.691196 -20.598154 4.7096944 11.111444 7.042697 1.7505568 6.4756384 6.888826 5.737144 -6.9100027 1.2910472 25.419003 -2.3601387 -27.51314 -12.670382 -8.298983 -4.607861 -2.0195823 -3.1383042 19.454247 5.3561473 1.3384296 -15.555434 -3.391122 -4.7844076 6.447092 6.4755106 -13.944335 11.118522 15.174177 19.127853 -1.769062 -32.527344 -14.95668 8.665195 -16.525482 -12.667075 6.3339972 -1.221369 5.4693747 -9.960358 16.054998 8.330561 17.745127 -3.5892031 2.341651 3.437996 2.3851306 -2.4568303 33.158863 31.60376 -2.4071627 -17.349262 13.912012 12.492833 5.5262465 -9.597509 0.8014225 -0.7687789 19.966383 -19.855768 -11.492323 -10.498253 24.586483 6.569177 6.878442 -12.194858 34.671425 -2.5211172 9.687021 -27.441683 -5.704393 -7.1021786 17.197025 8.698484	Beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp6P-(1->4)-alpha-D-Manp is a pentasaccharide derivative that is a pentasaccharide phosphate epitope from Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is an oligosaccharide phosphate and a pentasaccharide derivative.
9926413	-0.8131186 2.9586332 -2.2186112 -2.2344666 -3.709015 -7.7158184 -4.6034255 0.34470236 2.4538152 2.9668608 4.084526 -6.6000147 1.4130977 9.955598 5.692928 -0.79092705 5.7366385 -0.54591435 -10.517083 4.9411097 -2.0835567 -8.151672 -0.6913283 -2.96926 -0.7731204 -0.79173064 -1.3497118 7.447427 -1.6982303 -5.4253273 -0.7460834 -2.16269 2.8446007 6.2600837 2.5093975 3.8219109 -1.1106421 4.4951153 1.2754009 -0.15864936 -1.4715698 2.782107 3.7434962 -6.451602 1.71598 -4.0445213 4.34553 -3.2609658 0.4615516 5.9886513 6.8382273 -3.1984076 4.519541 3.1492548 1.3419265 3.9706714 -4.3585196 -2.710317 -2.0047858 -1.4537922 0.93616897 -3.8366358 -3.8842394 4.4942703 -3.1241386 -1.6207479 1.581141 5.736144 -1.3872714 2.5898116 2.2481673 1.5459789 -3.2871284 -0.44439727 -1.1499223 -4.215793 -5.6556044 8.922822 5.627666 8.851623 -0.20556352 -3.5407362 1.0482078 3.0756338 1.8273983 -3.1385882 0.06445518 -3.1923108 7.876321 -2.813337 -1.1348476 -2.2732832 0.06522451 1.4726115 0.63970953 3.2674565 2.3919833 1.2453238 -4.812672 -1.273971 -0.926499 -7.438632 -7.536962 -1.3076814 6.0078077 0.728901 0.8837467 -6.430877 0.12193622 1.2670482 -3.3554356 -1.2132516 -2.3894763 -0.62656265 6.906254 -1.5306878 1.929311 -1.9582559 3.5306566 4.639595 4.0941997 -0.6866927 -4.880768 -2.3976688 6.3156433 -8.119542 7.3987703 2.8665848 -3.1251764 3.837269 3.94727 1.6633462 -7.680768 1.7703736 9.896808 5.714982 -0.17537735 0.23593011 5.2451 8.5783825 -3.2863965 -0.85965645 -3.6967974 1.7170029 8.823579 -6.2035093 -3.9898992 1.0551918 -4.9739513 1.1143122 5.061057 -3.0734897 -12.601952 3.3443193 -1.1662352 2.2171922 5.8370013 2.4419706 0.8354628 -5.5912185 -3.6147149 0.9743965 -1.9221061 -2.604649 4.085167 -3.0501409 10.322931 5.246596 -6.0127454 -3.353556 0.73702073 3.5457335 4.0955486 -0.46624413 1.5447574 -1.8908705 3.3471496 2.8802567 -1.3059511 3.17271 2.5422335 0.020496182 -6.8190136 -3.5347223 2.5237849 -2.6316996 -9.650475 5.267004 0.2338278 1.7599245 4.564838 1.1322588 0.67007226 -0.68609154 -3.1253402 -1.7629955 5.933923 -2.2110076 0.08653024 0.14813048 -0.19277982 -5.9936357 2.0081928 5.301386 -0.5697718 1.0557439 1.8948631 -3.4671493 4.7507987 3.6668317 -0.37700376 5.9578705 -0.5442594 -2.0436008 2.8176904 0.7715935 -2.628188 3.809711 1.1299098 -2.6913867 2.6803172 -6.8191075 -3.435337 0.33885375 -5.5734477 -3.9750013 3.5285754 -1.4494634 2.3877306 -3.4261353 5.979579 8.955987 3.0217404 -4.6109824 -1.087744 0.5835845 0.5827062 0.37314042 -1.6462114 -4.467995 -1.4267585 -3.3956547 -5.938351 1.4200119 -1.4701152 -4.8261094 2.0454254 -1.072608 -4.705941 -3.9138708 1.9105059 4.6165247 1.1882627 0.36000094 0.4515102 1.9608891 2.2914424 -3.389739 1.0125916 -3.8247883 -2.1751654 -4.6076674 -5.0898113 2.6058755 -4.69469 -0.6955898 1.3084078 -0.5237242 -0.512526 2.2792048 1.9959366 -1.8432593 -0.25488806 8.552419 6.734024 -2.6534355 3.484346 4.9354525 1.6078768 -1.7403616 -9.145415 -4.221989 -3.8724678 5.703346 5.482048 -4.7777634 0.058432132 0.60722005 5.5462003 1.1746296 1.1364262 0.5001346 8.882686 -2.0626907 0.15983492 -6.947762 3.7730405 -1.9011155 1.6987922 6.447369	Nidulalin A is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Emericella nidulans var lata and Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antimicrobial agent, an antineoplastic agent and a Penicillium metabolite. It is a member of xanthones, a member of phenols and a methyl ester.
24066	1.8098265 5.4480925 -2.0198922 -0.8160312 1.5459808 -6.6558404 -4.660243 3.0434487 1.9918408 3.7567797 3.3681736 -5.846106 -2.6727307 6.4632154 -0.068479665 -1.2166259 2.8882792 -0.074115954 -9.173757 3.9712691 -2.740734 -2.8120148 -5.482733 -1.8172764 -3.2465358 0.4227568 -1.9096899 5.199606 -0.49387586 -4.413466 1.1832236 0.68529975 0.9965764 3.0751104 5.3683205 0.18136182 0.33752424 1.7925758 0.12376532 -2.7865732 -2.113701 2.5513828 1.8906277 0.39800453 -3.5310795 -1.0394977 1.9880304 0.6369941 0.11182346 3.122814 3.5335402 -0.7040007 1.9982429 1.341228 0.93717736 -0.19782656 -1.3035842 -1.8255745 -2.2546175 -1.7652928 1.749198 -2.3738813 1.7683676 2.244561 -2.352761 -0.7851617 0.47764987 2.137316 0.5999901 0.014142141 0.27820122 1.0244981 -3.5238423 0.91636324 -0.82743025 -1.1562382 -3.3604388 5.8244433 2.4460778 2.038167 -1.9229643 -4.1221294 1.2401538 2.7172914 -0.36869967 -1.5619088 4.227069 1.2131102 5.311687 -4.659691 -0.26504427 -2.896729 0.30176437 0.34050757 -2.07027 0.47781876 0.0058671054 -0.59596264 -1.311303 -0.17332865 -0.633682 -1.2170671 -5.9821773 -0.26497072 4.127819 0.7534306 1.0827656 -1.031543 -0.7050957 5.234596 -3.4768348 -1.2278464 -0.5832982 -1.5210009 7.52852 -2.7209222 0.55350316 0.4278022 4.6116667 3.8759727 3.8287206 -1.1700461 -6.7735314 -0.8612936 4.5814886 -4.344193 7.580313 4.1095304 -1.3333529 5.3953457 2.041331 1.4589694 -6.3535347 4.6708117 8.5046015 1.0145788 3.3501942 1.5119951 4.499436 4.935624 0.12512335 -1.1479945 1.8474319 2.8155324 7.2353754 -1.4789155 -3.1530757 7.9634414 -5.50897 1.3206085 4.965222 -0.80790436 -6.976771 -0.13083553 -1.3367463 2.1186664 6.1932344 4.258996 4.548788 -4.139377 -3.099415 -2.5480444 -7.578292 -3.3109357 -0.010083139 -4.1443505 11.50381 2.6642222 -1.824039 -1.32434 0.8218355 -1.6483853 5.2157726 -2.4719589 0.76373374 -1.4928577 3.2775636 1.2294452 0.6842791 2.426716 -0.81401414 0.4649124 -2.044341 -1.7880929 4.2130513 -1.2910049 0.042944185 -1.8837178 1.5792387 -1.394752 6.424906 -0.3963429 0.38054627 -0.23242661 -2.6595225 3.2250552 -0.15447237 -1.9134803 -0.13747188 0.22920048 0.94257486 -3.8494024 1.8775494 4.1198487 2.976582 1.5711696 1.013275 -3.6672251 3.1244655 2.1532137 0.8562172 2.2255623 0.10835875 2.9006948 0.11539136 3.6999846 1.3152277 1.6441834 -1.2606883 -2.7364025 1.0141062 -9.156609 -2.7823377 0.6071129 -3.990242 -3.1444986 -2.3097894 -2.8444436 0.6894521 -1.7012585 0.5360452 2.1406455 1.60003 1.7692896 -2.3354673 0.6133061 3.8551683 0.9544915 -0.34750023 -2.734727 0.891491 -5.2287984 -3.8649223 0.18110543 0.34084773 -0.5767681 2.0215268 -1.1291614 -1.4444475 -0.38693833 4.222107 3.503693 1.8933159 1.6677718 0.42285198 4.56966 0.9257812 -6.190255 -2.8024573 -1.6692152 -2.0559297 -0.39728326 -2.6038828 2.0019255 -1.2418258 -2.5741825 0.13711329 0.5909743 1.3097892 1.8206456 -0.09955145 1.3278098 1.0669756 0.16000961 7.538702 1.365909 2.5763245 -3.0932791 -1.0356697 0.39530146 -0.38485375 -4.376191 -0.40815407 1.0513892 2.3415263 -4.671567 -2.153503 -3.157392 2.607387 0.1426225 -0.10532873 -1.8516842 8.057154 -2.7346187 0.69671744 -5.954632 -0.1662758 -0.50531876 -0.6084874 2.4573512	Zalcitabine is a pyrimidine 2',3'-dideoxyribonucleoside compound having cytosine as the nucleobase. It has a role as an antiviral drug, an antimetabolite and a HIV-1 reverse transcriptase inhibitor.
6857563	-0.5720204 5.956672 0.65751445 -2.7844894 -4.48951 -8.100858 -3.2979767 1.5931668 -2.5491748 1.2689567 5.395331 -5.1384196 -1.3201702 2.2842205 -0.6025096 -0.6028078 -1.0977786 -0.5571779 -9.064594 2.8005626 -6.2274165 -5.4157057 -2.0867076 -3.7160373 -3.791938 2.4329157 2.4631844 3.6033607 -1.8325286 -5.0667896 0.11102073 -4.478744 -1.1147798 3.2820683 4.8184032 4.1149354 -0.5623112 2.3559105 -2.6053896 4.6488233 -3.192061 -1.6663847 -1.3356416 -0.7832476 -2.6353781 2.1598082 0.65250695 1.5903246 -3.0938203 3.5722735 5.300848 1.6666212 1.7508767 1.5250615 3.4075453 1.1907725 1.4289296 2.3964553 -1.6798574 -1.122804 0.15581036 -4.0173736 3.0548608 3.2935088 -1.6769671 0.944985 3.8779945 0.6020275 -0.8328739 -1.136258 2.7538643 4.702328 -3.2412467 0.03890758 -3.6541345 -0.18519256 -3.6466792 0.37211227 0.46570787 4.21329 -3.632383 -3.9774425 0.16454965 1.5025368 1.4034604 -4.6591773 1.2725037 3.0917444 3.7464535 1.0528232 -0.7515452 -2.700809 -0.72081965 1.2099622 0.0823959 3.7495883 0.39860886 0.21675256 -3.255361 0.57352805 3.6796148 -0.27730405 -3.6137238 -4.2949023 0.25117233 -3.0621364 -3.443094 3.6264498 0.15587534 -0.46786284 -2.2223802 -4.1140294 -2.8812068 -0.12262802 2.635658 -0.9709114 -2.0834827 2.2188745 2.9378781 2.8756776 2.6772454 1.3335036 -4.1830726 -0.5569359 1.3128301 -2.985172 4.3816714 6.7310095 -2.5856655 -0.118429415 3.3838484 2.231039 -3.845804 1.2362634 4.4906282 -1.9380176 -0.54881066 -2.0428813 6.462719 -0.3450426 -1.3198938 -0.8232647 0.19944513 4.519269 5.604668 -5.5590124 -0.1647639 1.9085264 0.053776562 -0.629549 0.69533134 0.011837818 -6.215597 0.40281507 2.6106904 1.260365 3.7177906 2.3448439 3.2387464 -0.93970746 -3.8672662 2.2358718 0.10445604 -3.542432 2.2187917 -0.8520261 5.3942137 -0.26467344 -1.0087478 1.380013 -1.1021688 5.594838 0.95246977 -2.003862 -2.3037758 0.71320754 6.4174185 4.9050994 -1.9402819 -6.874956 -0.3145374 -0.6158914 -5.7317114 1.5563765 1.228792 -0.440423 -1.3665557 -0.41558498 3.613342 2.4460275 3.1853096 5.0632634 2.0667856 -1.5079464 -0.0374555 2.142537 2.2898917 1.2198508 -0.38183007 -1.9416589 -1.3224494 1.7090621 2.3266287 1.6042176 3.4938607 0.2578336 -0.27402014 0.47093886 4.009023 0.4294497 3.506711 -1.1757107 -0.14516744 1.4425997 -0.21770746 1.3448949 -1.6620839 -0.35383523 2.6149216 -1.5157049 -1.333112 1.2337979 -0.29014432 2.0221875 -4.3125987 -0.15199731 -1.9131789 1.3365272 -4.023555 4.1734653 -0.24489135 2.6565568 -1.1109459 0.36576205 3.7019253 -4.4018326 1.1373113 -1.357878 -2.8115332 -2.595347 -0.23449145 -0.58283496 1.1414629 -1.771576 5.41502 1.010357 -2.8066583 0.15865862 -1.8253434 2.606561 3.6761315 2.2988453 0.16567098 5.164703 -0.4336372 -1.2651054 2.5119097 -1.4327146 -0.061656367 2.5222661 2.5944011 -2.6513638 -0.3199531 -1.591321 -0.66852176 1.9517047 3.2713084 0.6077999 4.6581244 -3.0976286 1.5829623 -1.3534448 -2.8067222 1.2514246 5.4710684 4.7470036 0.8554856 -1.6314728 0.3259263 0.14255337 -1.7133603 0.5556896 -0.83337724 2.5149457 6.8758736 -0.39562663 -2.2427945 0.8267776 3.8991253 2.791604 3.7083342 -0.074068844 5.1898465 -6.311345 -2.0806558 -3.6833158 -3.6355166 0.806962 4.144254 0.90143144	Aldehydo-L-iduronate is an iduronate that is the conjugate base of aldehydo-L-iduronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an aldehydo-L-iduronic acid.
91825706	1.7669528 16.182919 -9.998692 -10.150793 -8.860195 -11.03122 -9.732528 10.132332 -1.2586343 12.907798 6.820624 -23.554255 2.0249252 17.44493 5.4441376 -13.86023 17.459322 1.9226027 -25.091307 6.119362 -4.6196284 -21.91495 -11.614496 -11.810241 -8.586585 11.729955 0.5756127 21.345886 -9.229063 -20.775816 -6.910547 -2.8735268 5.1072025 18.983704 8.024414 12.082615 -3.6290865 18.926292 -1.4367187 11.033457 -9.791137 0.767083 9.767119 -15.003064 -16.942049 -0.6644219 1.665488 -3.4187572 -5.9721074 7.192991 11.00449 -5.0315266 12.019658 17.201857 6.0914216 10.637437 1.6050298 -3.1963131 -2.291647 -4.205543 13.08427 -16.416388 -4.836477 18.676327 -7.764768 -5.6980405 7.9494185 14.767416 3.2792926 -1.4003336 4.9384947 3.6825325 -21.641214 -3.2758307 2.5094306 -8.334094 -5.7691875 13.34522 13.170563 16.32591 1.0365945 -13.910901 1.5853679 15.292228 4.2776833 -2.3155694 2.0029624 5.777369 12.661954 -12.687157 -6.399595 6.3651657 6.434245 -2.4877348 -3.6195352 10.859226 4.4892673 -0.822976 -6.665366 -3.9685307 3.3235424 -21.237293 -20.803228 -8.979788 1.0839939 5.4018264 -0.3339946 -10.157748 -1.704646 15.5103855 -8.545775 6.2893405 -16.032555 -11.4045725 7.7177467 -3.5344477 6.711624 -3.8763258 4.7080345 20.54398 11.033565 -1.2006649 -13.552067 -5.138175 8.742818 -20.16404 20.146143 8.353613 -4.3006873 14.401783 13.413999 -5.461977 -14.458668 -0.93708146 27.229643 7.235165 5.338026 8.398216 36.005844 16.992868 -11.857147 -2.1364505 -4.020053 13.01748 11.721515 -26.247368 -14.774668 10.120795 -15.56895 5.123272 4.0534906 -5.0097647 -35.5896 0.73002326 -4.1712766 -1.188415 22.412893 18.769615 20.06148 -14.109967 -16.456455 9.480645 -8.342387 -12.263697 0.91334265 -9.109136 22.74877 10.641948 -10.439549 1.3952295 1.2937118 4.3189516 10.690775 1.1907165 -1.6911291 -5.418973 16.101181 14.378905 -5.1132197 1.7151824 7.0578375 -6.5481296 -20.01689 -6.7358217 16.297215 0.059679195 -23.120016 16.280508 6.768014 8.189534 25.71788 17.736149 2.2171512 -6.7341537 -3.5184836 3.47478 16.467756 2.0683813 8.825005 -4.6070414 -12.786069 -7.3139315 4.5519266 19.207521 -9.873467 -1.3976572 10.194087 -4.74085 11.603052 10.434714 2.2003353 20.639856 9.6467085 -13.985958 21.137703 -4.673454 -11.136391 -5.2605367 10.690036 3.3525429 5.5813103 -7.9564867 -14.869428 13.946737 -24.754412 -6.7925806 7.6855087 1.8180358 -0.84443617 -5.2844934 4.6549635 8.269804 -2.0413797 -22.676382 6.448645 7.3491693 18.690731 -2.7557616 -2.4306037 -11.711466 2.2944403 -0.35062593 -18.315369 5.513177 -3.7162201 -19.139786 6.2584453 6.8211617 -5.8039436 -6.1907926 22.072582 5.6637583 -13.298659 5.786667 -0.5944053 4.7295437 22.927221 -7.6371593 -2.2652006 -17.8063 -0.44633293 -20.519651 -9.343644 9.147953 -8.580115 5.474258 7.614939 -6.850407 5.1835766 -7.2365685 -8.258425 10.294595 13.863436 21.666471 11.326973 1.0362105 -3.2314725 6.913677 -9.751943 -12.961824 -19.115091 -1.6291285 3.325428 -2.2736378 10.104115 -9.271768 -6.6116695 3.1518025 20.675608 -5.7215652 18.479033 -3.646954 22.60226 0.9054842 -3.945234 -21.355595 13.116486 0.13670057 15.626136 17.804379	Cobalt(II)-factor IV is a cobalt-corrinoid heptacarboxylic acid that is produced by Salmonella typhimurium. It has a role as a bacterial metabolite. It is a metalloporphyrin and a cobalt-corrinoid heptacarboxylic acid. It is a conjugate acid of a cobalt(II)-factor IV(6-).
70680380	3.9031613 8.7337885 3.4067852 -17.115826 2.2797098 -12.509743 -5.060732 11.088926 -11.8942585 6.336719 11.518919 -18.744017 1.1498739 -5.506743 -3.5829132 -7.314225 -4.643944 9.271739 -19.885712 -0.28387833 -13.546007 -8.474253 -1.1881697 -26.773804 -6.582883 15.688612 3.4862492 17.45129 -11.731579 -9.903636 4.210466 -10.623881 -3.3265855 12.0809 15.518407 13.184242 -10.848905 25.954027 -7.3314495 15.164547 -3.6798372 -19.51059 -2.1484513 -3.7608607 -20.790537 -1.136712 -5.342442 7.717203 -1.9365164 15.371946 14.390813 8.471305 11.568111 10.791967 10.052337 -14.444012 4.9328775 -0.12853126 1.6130574 -7.8335557 -4.7477884 -23.19287 5.373438 25.331114 10.934638 1.7674292 1.013357 -1.4884329 4.135489 -5.519436 -0.74705863 -1.6452472 -10.121477 11.007414 -5.695115 1.5939574 -3.3962035 11.346127 3.3522363 4.69955 -15.984244 -2.532337 1.3601007 14.983344 5.577371 -3.1888614 7.6231117 6.1881137 26.430079 -10.981269 4.5987744 10.735576 10.033809 -3.3794994 2.04039 0.21825573 0.35553056 1.5992323 7.2364826 16.83505 11.771138 9.729045 -10.390398 -3.0028114 -14.74747 8.889137 -0.09503475 7.339782 7.290648 17.79607 -11.483709 8.40149 -16.949034 -3.5144506 3.4584887 -3.9392874 -4.897271 9.831281 12.534823 21.325464 23.348684 9.749191 -14.454977 0.7613567 8.144919 -29.812727 15.218853 24.042204 0.38206664 10.7498665 25.076117 -13.127382 -8.978074 8.441276 13.895703 -7.626336 7.7272515 4.8709784 28.208237 -3.2502575 -14.548587 1.7446622 2.8616047 11.690518 22.698519 -32.058838 -10.4142 21.0596 -17.407991 1.3286027 5.6887875 -1.9699653 -14.593185 8.236419 -9.820369 5.6300473 10.603275 20.91841 28.40953 -1.3155105 -18.337017 5.1363173 -10.560912 -16.419857 15.02401 3.6186495 13.182767 16.917671 -8.149516 13.738552 5.0293694 20.445465 -3.3977551 0.6254881 -6.4951224 -3.1066604 28.62928 13.571451 -27.978952 -30.297607 2.7646334 2.7483015 -10.64561 4.139233 15.290236 9.980328 -3.9068134 0.97501546 12.701626 20.615108 6.2572927 25.85037 -6.643174 -3.702168 -0.19130161 3.5749083 2.3281753 13.89627 11.08587 2.6981516 -11.273536 -1.3638517 7.2046266 6.978254 4.8524804 -16.313555 1.8639922 -0.021260768 2.554192 0.53015393 -5.681045 -2.6186993 9.264039 -17.90478 -1.1252649 -0.4298634 -14.127277 -2.5885992 16.975985 -8.409908 -6.98234 11.55247 -8.906295 9.210562 -36.37876 4.411912 -11.409428 1.625726 -14.713232 18.612665 0.06468274 4.3033414 -11.832898 -8.510493 3.8754914 -1.9169308 20.715748 0.97530806 -9.779457 1.1558641 -3.1698089 -6.293993 7.9044337 -6.1144447 9.685606 9.031036 2.282931 -6.457737 -9.58622 15.891318 12.836988 -0.7105738 -1.9406049 7.481585 2.2775064 -7.9947453 12.677819 -13.992572 -13.390809 -5.8785777 3.6739166 -11.357765 -1.9830557 -7.7966433 11.007883 1.1102433 4.2541437 -11.155066 16.42099 -7.653543 -9.428257 -9.268293 -1.0632137 4.2677703 4.1859107 22.426634 -7.168958 -6.4628687 14.337921 -8.898299 -12.110322 -0.3610488 -6.380088 -1.7437376 20.049198 8.4171295 0.6419023 0.2995878 14.215672 12.269044 16.652222 5.21221 13.118521 -3.6779835 4.707958 -16.072264 9.492808 -0.7435516 8.808705 9.406814	N-(2-hydroxyoctacosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
644260	2.949474 7.5779595 0.89796764 -5.4375625 2.4217925 -7.513733 -2.2171097 6.609295 -4.291803 3.8568153 6.5792823 -10.13471 0.1148597 -0.49909532 -1.9804105 -3.5090623 -2.0597174 3.6518364 -12.028299 2.2992463 -7.490016 -5.8231287 -2.9369147 -10.976533 -4.509698 7.453424 -0.19945964 7.2169704 -5.476499 -5.8963203 0.9408312 -3.1542182 -0.47859973 6.030523 8.111165 5.448532 -4.589732 12.5466175 -3.3181124 4.8834386 -3.9339862 -6.7525578 -2.1312118 -3.3847342 -10.810612 0.7373174 -1.3283366 2.7409482 -1.0687292 5.6761794 7.862245 2.8676689 4.8656244 5.33141 5.938389 -6.3341384 2.1483362 -1.1123778 -1.6539431 -5.213072 -1.7186733 -11.279953 4.9507504 14.09433 4.1436434 1.3047336 0.20034076 -0.99063 2.4097877 -0.47346568 -0.19613646 0.44045535 -6.6688857 5.8207245 -1.747591 1.5926936 -2.2320461 6.3675184 0.8259538 2.4819105 -6.3221397 -2.4548626 0.50249255 5.8803377 1.2068794 -1.755326 6.7135735 3.4602292 12.374181 -5.032508 0.9795725 3.601952 4.8452616 -1.9518466 0.20704013 1.3052887 3.3161373 -0.7730358 5.0995626 6.725036 7.3733 6.199565 -5.857243 -1.9949695 -6.8825607 1.957802 1.6998054 3.1297941 3.3401287 8.467819 -5.343037 2.324007 -7.640459 -1.0979178 3.8035476 -1.6398574 -1.8627096 2.5451584 6.6104784 8.684238 10.510205 4.2851615 -11.785929 0.6803276 2.9126077 -11.766053 8.153583 11.504881 0.064186126 5.5948973 11.0552025 -3.9066403 -4.892952 5.305123 9.254172 -3.2680733 5.2321186 2.6041274 14.123694 -0.67046154 -5.205088 0.66662073 0.44590512 5.3970942 12.507747 -14.307225 -4.4650645 12.063664 -8.5595875 2.5969973 5.29013 0.2607094 -9.149617 2.8727248 -4.792235 5.0343494 7.8228946 11.589442 13.637613 -1.5836947 -8.243858 1.8281981 -7.7721233 -6.750391 6.8556314 -0.33321843 9.22537 6.7737994 -4.2605615 5.525282 3.9364529 10.064106 0.61959505 -1.0511525 -3.3125944 -1.3123817 15.298256 5.5785193 -9.365524 -12.27272 -0.041008353 0.45397764 -5.471808 0.73600405 8.674712 4.436426 0.757285 -0.9100853 6.127999 7.1553946 3.0365324 12.360654 -1.7089741 -2.3888571 -0.6863351 3.3622947 1.3885972 5.3524737 1.9009548 -0.07147163 -7.2584786 -1.4387923 5.62125 3.518354 4.1032343 -5.271006 -0.10108511 0.37282628 1.6519684 2.3501065 -1.3454773 -1.1120027 3.1929712 -6.331853 -0.9466861 0.8865831 -6.262314 1.3946905 10.288458 -3.623082 -4.98285 2.7479157 -3.6546977 5.207892 -16.44266 -0.1664277 -6.380693 0.24068707 -6.668479 6.730158 -0.18373932 3.543436 -5.8213935 -2.803444 0.68757975 -1.1541804 10.819213 -0.4055858 -4.2254686 -0.31572434 -0.69831324 -2.613527 3.3219934 -2.9430585 6.1841965 2.7601821 -0.38909394 -3.775335 -2.2415 5.712216 5.604847 -0.25679636 -0.6164185 3.3254035 1.1102607 -1.4643362 4.114586 -9.144221 -6.0539346 -1.6199226 1.082109 -5.0738435 -0.3058678 -3.5702739 7.018401 -0.66422784 2.8088675 -5.9237833 6.9035187 -4.190706 -3.9419334 -2.1878197 0.90686643 -2.0440328 4.3379607 11.311495 -3.8294082 -7.061957 6.2527695 -2.8833969 -2.2439032 -3.2898095 -3.9931386 -1.6799814 9.211484 0.45660502 1.5568681 -0.28103036 6.1489024 3.5881743 7.6609206 -0.20404619 6.438562 -2.742893 2.4181952 -7.960435 2.1286583 1.4365377 4.613269 6.008709	Sphinganine 1-phosphate is a sphingoid 1-phosphate that is the monophosphorylated derivative of sphinganine. It has a role as a mouse metabolite. It derives from a sphinganine. It is a conjugate acid of a sphinganine 1-phosphate(1-).
118987296	7.7587357 21.30547 4.0641007 -11.510853 5.218261 -23.846777 -7.9808183 15.391535 -2.4902134 12.194162 17.28479 -19.387161 1.1873188 4.049233 -0.513447 -10.023216 5.0662484 11.497976 -34.209385 7.280822 -13.098424 -11.61393 -7.181872 -24.325516 -13.131068 13.25255 -1.1801777 23.95708 -12.510864 -16.860004 1.3266145 -7.6535854 -1.1455638 15.588591 26.098272 11.14228 -5.8368344 28.43983 -2.173573 7.428975 -8.093933 -10.170016 -4.457452 -9.476049 -26.032312 1.0444187 -0.5720192 7.5012383 -2.785733 15.254398 22.839306 5.653576 15.739585 13.634797 16.115606 -15.942361 -1.674102 -3.9502444 -5.981326 -10.759557 0.24626017 -22.876213 4.953648 28.661674 5.1992617 1.8378248 2.2197556 -0.67858875 12.698357 -6.0943413 3.0968313 1.457879 -19.489857 14.523638 -4.365157 2.6243846 -14.135988 20.838936 6.318232 6.750036 -14.046831 -8.138703 0.7041707 15.13172 1.9200367 -0.76718235 13.430795 9.683244 28.535572 -18.870502 2.829762 6.466999 15.639755 -2.0192335 -4.5023413 -3.1112978 11.766482 -2.6571052 12.930772 10.427433 13.800831 10.01554 -18.733103 -2.574415 -13.690432 8.440405 6.8734503 -0.73545784 9.450496 24.619629 -14.903925 6.2135806 -19.52595 -5.3604493 12.010502 -1.1607991 -7.5827465 7.2237344 19.58175 20.965076 30.181103 3.945442 -21.29648 -1.6795352 15.593782 -39.49688 28.493076 29.52433 -2.487031 24.561321 23.654036 -9.58733 -16.96226 16.707575 30.855434 -4.3804274 14.103085 6.5725536 33.392838 11.827256 -11.07398 -0.40504232 1.8901176 12.700518 34.584045 -33.188606 -11.268521 33.75875 -26.669708 3.9537117 14.182957 0.46582764 -27.61993 4.681831 -10.610003 12.185911 20.91395 28.509274 38.221775 -9.728284 -26.99231 4.067264 -21.99504 -15.609001 17.449112 -4.8011727 29.812353 22.178226 -16.246737 11.609326 13.913298 18.858221 5.1937838 -0.4912148 -4.6706567 -3.021151 35.405426 11.28967 -16.947252 -17.06348 -1.4177381 3.0417018 -12.635137 -0.23481855 18.40713 6.9058695 -2.2588336 -3.3331585 10.899372 10.587346 11.145467 27.02212 -0.4639526 -2.1565657 -2.3905268 8.816755 6.7606087 8.880741 5.2704287 3.3494384 -15.3475895 -6.0559053 11.517412 13.622724 9.754946 -9.125135 1.95997 -4.266033 6.600833 7.7961316 -6.7786493 1.4112145 7.7236905 -13.521018 -0.75058764 2.8605766 -9.266072 -0.13295275 22.818035 -9.668368 -9.528195 2.7547925 -13.929749 12.628891 -38.544758 -1.1231227 -15.611423 -1.5363778 -8.431108 9.472756 5.7649493 10.232249 -8.310613 -8.742055 -1.0195729 1.16225 30.653713 -2.8682919 -13.465374 -5.788504 -0.89700294 -7.951429 2.4596772 -6.6163597 9.511527 4.8957577 3.7234745 -8.048737 -7.1067553 15.475954 16.71421 2.2228794 -0.4491983 4.128072 6.662006 1.9672295 11.699841 -24.30074 -16.62296 -7.7897024 1.5324543 -12.521318 -3.6495168 -6.857992 13.313421 -3.530553 4.9699407 -8.563407 15.565009 -6.8555875 -9.034953 -2.6660602 7.4371896 0.16231288 13.630585 30.288437 -5.160015 -15.604847 14.692047 -4.407778 -5.896696 -5.6880026 -10.347417 -3.2287865 19.94221 2.0180113 3.0077024 -11.715784 15.839243 9.770729 16.16831 -0.36270642 20.999239 -5.182042 10.714612 -17.40944 5.588462 1.1102087 7.896856 12.969471	1,2-dioctadec-11-enoyl-sn-glycero-3-cytidine 5'-diphosphate is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as octadec-11-enoyl. It has a role as a Mycoplasma genitalium metabolite.
45479293	3.2494514 13.482021 -3.488608 -18.425236 -7.649473 -15.88635 -5.6241913 13.025321 -2.9226742 19.817675 16.408255 -14.305074 11.733499 11.600851 10.276164 -16.763506 12.87387 0.8320333 -38.31445 -6.8375387 -2.0690262 -18.12214 -15.854827 -22.70742 -15.1595545 -1.208807 6.573019 39.246086 -11.673736 -16.944763 -3.8524985 0.47021118 7.662849 8.7983675 29.729992 10.774429 -0.94440114 16.046276 0.8367057 -1.7693132 7.1601954 -4.969757 -2.498221 -17.964857 -22.752323 8.854336 1.4723029 5.0981584 -3.446197 16.283363 21.169712 -9.769932 22.460657 21.411348 19.70889 -8.646853 -8.762039 -4.4980135 -6.5709667 -17.766426 13.377136 -18.10175 4.631418 30.202662 -11.571282 8.997048 7.1194687 -7.2993364 20.497961 -2.6340725 11.590666 12.467547 -31.132114 9.24328 -5.8152957 2.0873024 -21.93142 11.49265 8.491552 -9.49981 -16.395132 -2.6637268 -8.316631 9.732766 3.72554 -0.084212355 9.51904 -3.6357179 19.079844 -8.031586 -4.2328434 7.752946 23.214468 3.1564827 -2.4276905 -2.2415655 20.032728 -0.48602158 11.574608 -4.4828653 12.687956 1.0917919 -22.777262 -10.786659 -9.377257 10.723273 -0.36132258 -4.268642 15.714869 14.475616 -12.604851 6.712652 -24.358559 -3.9461172 -0.6396943 -11.807899 -12.771322 7.801649 17.397263 29.335287 25.604715 4.730718 9.889935 9.132693 6.4523196 -41.86576 27.425367 24.87582 -8.35237 24.803537 14.89107 -3.0904396 -25.993977 20.266636 31.386435 -4.650129 3.5171425 7.292929 47.245 26.319767 -17.479475 0.6441787 -2.6261232 18.044687 23.614567 -55.478825 -9.016664 17.02762 -38.04726 7.0584807 -6.258532 0.4515255 -40.587925 15.065431 7.6331053 0.15375577 21.842775 33.84288 44.457836 -17.175434 -39.084225 9.766197 -13.029811 -20.572561 9.457837 -4.680254 16.78677 25.575348 -20.80455 5.371517 14.278412 28.556967 1.5698153 6.8545127 -15.167092 -7.9529486 34.207466 23.26969 -11.406414 -12.599005 -3.5008924 1.4879405 -20.881405 -2.579227 22.965965 6.659411 -7.4192 -2.6929133 1.5165263 3.5760632 4.335881 33.04899 11.9902 -8.466616 2.7380354 8.384424 17.490658 1.3143084 2.4584067 10.779101 -5.6984196 -0.49873766 15.817503 17.25495 1.2755667 -4.4467306 4.9305925 -8.689464 7.9051037 7.3992476 -12.617993 8.035401 -2.5205493 -21.977583 7.7184644 -2.8002121 5.3498707 -0.11792294 24.24131 -6.7727275 -4.2703004 18.99163 -16.458057 14.476196 -30.47521 8.6725025 -13.55692 6.9558897 0.6778656 6.895298 3.4038236 8.011042 -10.512764 -12.535772 5.9883347 3.3845184 15.741386 -14.113996 -15.329418 -21.206045 -4.724303 8.7337 -0.049579322 -9.949519 0.43178415 8.617355 -1.5257753 -4.041025 -7.5724077 18.856773 8.842181 -0.9207601 0.07063081 4.4160695 6.491854 -2.1245074 11.292693 -22.133059 -10.417127 -4.850524 -7.4418845 -26.033146 -9.254861 -0.020784099 4.6787057 13.394012 13.607643 7.738403 12.745818 -7.8309555 -11.037355 -3.4920917 12.448715 2.7018287 7.9399967 24.670576 -3.1423259 -4.715429 12.176987 2.276176 -20.270517 18.723328 -17.00329 -5.2867146 17.661312 -8.676124 -3.4979935 -7.4458203 28.0182 17.166716 20.234978 3.7742655 17.874321 4.840091 1.0020523 -17.772272 1.8922023 10.937225 9.891808 8.179306	Trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate is a polyprenyl glycosyl phosphate consisting of beta-D-ribose-5-phosphate attached at the 1-position to trans,octacis-decaprenyl phosphate via a glycosyl phosphate linkage. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate(3-).
519786	-0.0010029431 1.496693 -0.7669786 -3.376431 -2.482687 -2.663673 -0.56277746 0.1541155 -0.6830586 0.47546038 1.6979723 -4.4511046 -0.023246165 1.3017348 -0.7939515 -0.9155023 -0.5891373 -1.6016754 -3.7323346 1.0875279 -3.274255 -1.5668807 -1.1863514 -2.8046217 -2.636344 -1.4378103 0.43613574 5.3737135 -1.5812336 -2.382723 1.446228 -2.1002488 -2.6798043 2.9510615 4.478202 1.5463566 -1.1555213 1.7154619 -1.9260986 1.5597976 0.17522132 0.047992706 -0.6632414 -2.5418541 -3.5913796 -2.0434656 0.9407958 0.76720357 1.1520114 3.455015 3.442769 -0.2057286 0.5402887 1.0509509 1.1883264 -0.7506918 1.7790965 -0.5737348 -0.643721 -1.687006 -1.8499051 -4.009276 1.7816592 5.2216034 -1.369064 1.8065455 2.8983371 1.2732903 0.6833894 0.08797586 -0.9203876 3.0176756 -4.663008 -0.48233408 -2.0808072 -0.74940586 -3.5779183 3.1886013 0.7580264 3.7033443 -2.4392962 1.5147835 -1.2692553 2.4656768 1.2870926 -2.5617986 0.2843836 0.7461161 6.1821127 -1.6102467 -1.9108889 -0.07048868 -0.4457608 0.7375555 -0.9181732 2.3440259 0.436553 1.3687024 -0.5877941 1.1859065 1.0384648 -0.7435825 -0.59325486 -0.31906617 -1.494651 -0.27887344 -1.9787345 -1.0513338 -1.593694 2.8434558 -1.5446863 -2.4757297 -3.950738 0.10160169 -0.06251272 -0.2515228 0.5266652 2.0668232 0.5067398 2.7064004 1.1715974 1.606573 -0.8723021 0.8573113 -0.6268097 -4.521893 5.044521 3.9132907 0.10047988 0.6444983 5.258218 -1.5873835 -4.0627575 2.2440486 0.906854 0.21994951 -0.8194443 2.143194 5.291252 0.86461127 -2.9649267 -0.046387836 -2.7273564 1.2226969 2.821736 -6.3123236 -1.4476267 1.8515985 -2.062804 -0.19549404 -1.1052939 -1.0791575 -4.077965 2.8450425 0.6657572 -1.5175109 0.48625526 2.5324142 3.0393102 -1.7701489 -2.6005583 0.5759399 -0.74115074 -3.4641013 -0.5841221 -0.9565639 3.7477393 2.7769568 -2.7428298 0.38094038 0.24196741 4.6618867 -0.53170955 2.015867 -1.6557295 -3.2180648 2.95293 4.293513 -4.7122154 -5.8146954 1.651779 0.54770035 -1.6387469 1.2538917 1.4980929 1.3096423 -1.898849 2.9807923 0.42159498 3.74191 1.7597874 4.2666836 0.3890584 -2.152017 1.0490862 -2.5462868 1.9782635 1.9599801 1.0955186 1.3719752 -1.5320222 0.5392122 0.80846435 3.9164205 -1.0350993 -0.7431489 1.7287366 0.3325839 1.3112272 1.4642506 -0.13728347 -3.1141503 -1.5450302 -1.7085495 -0.9653834 1.9250238 -1.0634217 0.4220992 1.9234136 1.2845767 -0.82250404 0.23966144 -2.222735 0.6879463 -5.3416204 0.53419465 -1.0812992 2.097372 -2.4865043 2.5802252 2.26515 2.7706623 -2.446279 -2.6204278 2.6560774 0.18860984 2.0073876 -0.56304586 -1.2871516 -1.2328905 -1.4913408 2.7264254 2.014163 -0.6822433 1.3905084 -0.0073482245 -0.8140584 -0.111547016 -2.1810262 -0.8346899 1.7828141 0.4231127 0.16954398 0.4225332 -0.56330216 -0.5951453 0.47995597 -0.33288032 0.17737827 1.8377693 0.69146806 -0.45028725 -1.4526086 -0.1728001 2.1261976 2.0092046 0.111982286 0.29215133 0.65889114 -1.0687323 0.14271808 -3.209915 0.042139545 1.3536608 3.380054 0.28349748 1.4133978 0.4692601 0.6168324 -1.2043122 -3.6421223 0.71461207 -1.5757728 1.9345661 3.2807376 0.6547329 -0.7500006 -0.7443117 1.8085195 1.0238693 3.582078 1.6809092 3.2717574 -3.9012802 -1.1264815 -5.112611 -1.6318171 -0.13920467 -0.098924905 1.7085185	Isoamyl isobutyrate is a fatty acid ester obtained by the formal condensation of isoamylol with isobutyric acid. It has a role as a metabolite. It derives from an isoamylol and an isobutyric acid.
5460934	-1.4717207 1.8065802 -0.058268324 -2.3626409 0.741486 -4.489611 -2.8716617 2.334998 -1.1249249 0.2745809 1.8769898 -3.614812 1.8373682 1.6548655 -0.19547284 -1.3012476 -2.4700413 1.1330519 -5.193421 2.3698478 -4.7914977 -2.0331023 -2.5042984 -2.7888415 -1.2158897 1.8742065 -0.6690723 1.4241034 -2.2204936 -3.0094872 -0.31233233 -2.109321 1.9304103 0.6694149 1.0425804 0.6484364 0.97312486 1.6673704 1.2063012 3.1081257 -1.7770138 -1.6512976 -0.6250379 -0.25304818 -3.057045 0.060406163 1.1891211 0.05678287 -1.5822288 0.9745996 2.795459 0.26937425 1.4986548 1.7307662 1.1027093 -1.118118 0.90936935 -1.7465825 -2.8148417 -1.0902869 -1.9973322 -1.5009829 2.2686617 1.854493 -2.1353383 1.692978 0.21700679 0.46250165 0.02393414 0.0112107005 0.066866845 3.1817112 -2.643293 -2.1132753 -2.7113497 1.3151865 -2.4389052 -0.67282826 0.5987343 3.996542 -0.41818509 -0.6531816 0.8588582 1.5051316 0.2489289 -0.21125515 3.072039 1.9428275 0.93845993 0.44187367 -2.4761043 -0.15799199 -1.6157684 -0.08599545 -1.5800904 1.0280355 -0.17656343 0.833907 -3.4857235 -0.81812894 0.4964012 0.6365124 -1.9153993 -2.453833 0.2398813 -2.3088326 2.0890622 -1.589116 -0.48769352 1.1493546 -0.16172151 -3.5645282 -1.7974862 -0.25267336 2.757116 -1.1786733 3.9708898 1.0155041 3.6790297 2.2669008 1.8406494 -1.3038126 -4.431593 0.023255862 2.340653 -2.5245502 4.0015054 3.8408144 2.4355757 -0.13061129 4.832525 0.32409033 -3.3134673 1.3346856 4.6572247 1.5838659 0.10802759 -2.8882985 5.1959844 2.1374342 0.268229 -0.09237996 1.7697188 3.976313 4.8877034 -4.865801 0.4650619 1.7323815 -3.7831082 1.0937064 2.3220456 1.2887756 -6.0821915 -1.4691143 -0.22677122 -0.06395215 4.0752625 0.83428913 1.5754828 -2.2533367 -1.2909099 2.1499002 -1.9330721 -3.5855966 1.5554309 -6.383969 4.1339903 0.9611949 -0.60577947 0.06482238 -2.2982314 0.20600703 2.365726 -1.3677976 1.1638604 -2.1917372 3.4468756 1.297547 -0.99592304 -4.1759768 3.8224156 -1.0437299 -2.0389705 -1.1600087 4.8306975 -1.2232118 -3.139763 1.4356636 0.713294 1.2594745 7.6226296 3.5817924 0.21357813 -2.2689881 -3.4051478 0.50972736 -0.26578692 -0.4061334 -0.23403984 -3.2320192 -0.29169852 -3.9835234 2.0525064 0.53969806 -0.7622307 1.7342398 2.0003145 0.8401444 4.0286427 3.4268756 0.9348444 2.305039 1.0091319 2.361534 2.6659334 1.4961418 -2.3808823 1.7826476 0.16189247 0.0403852 0.5100381 -2.87901 -3.1412594 -0.07281111 -5.2314873 -0.7398422 0.1950364 -2.7234628 -1.36654 -0.45866114 -2.1028202 3.8258905 -0.94223154 -2.2913792 1.928277 0.9850068 1.7145371 -0.063959494 1.7986513 0.96972275 2.277575 -1.7231574 -2.2283354 -0.7147043 1.9229598 -2.1784606 1.0472612 1.1789085 -1.5208309 0.9815545 2.699384 2.5490153 -0.25154245 1.6830046 -3.248889 1.8225322 3.340366 -5.429451 0.94742197 -0.8958267 -0.45424086 -1.6730286 -0.631469 0.9798416 -0.95259345 0.23897882 0.85848945 1.0195824 2.763034 0.0301775 -1.258566 1.0386916 2.1023672 4.404276 4.9760704 -3.161862 2.979962 0.5730367 -2.6474307 -1.9331033 -1.1360583 -2.8695605 -3.0640874 1.8571748 4.037003 -2.9973829 1.0372384 -0.15066433 1.3219322 -2.2414732 5.7795115 1.1081614 1.6681687 -2.5076113 -0.8714317 -1.6227826 -0.34585458 0.62900764 2.1765857 0.88071424	Histidinate(1-) is an alpha-amino-acid anion. It is a conjugate base of a histidine. It is a conjugate acid of a histidinate(2-).
440000	-0.38517994 2.2869663 -2.3038821 -1.5142189 -1.7467414 -4.079001 -0.8363951 1.2356918 -2.7738054 2.3957572 1.1389997 -4.619744 0.7642972 -0.7956128 -0.34888777 -1.0646586 1.2615124 -0.64174867 -5.8011065 2.5935397 -1.7421318 -2.388368 -0.22228883 -3.4710557 -1.5552187 0.17228056 0.74145246 2.6276681 -2.2368662 -3.8748336 -1.5810604 -0.90350056 0.56421226 3.7411883 1.8257133 2.4678934 -1.7286248 2.9289832 1.055978 4.0679703 -2.354984 1.3756332 -1.0348114 0.58613026 -3.948189 0.35200784 0.18570885 -0.006190419 -2.0385406 1.9246175 2.0075946 1.4636246 0.3772219 1.907121 1.8037035 0.46236408 -0.59296113 0.43217644 -0.069208175 -1.9431744 1.0154479 -2.9983957 2.0220304 2.9836109 -2.9810998 1.9062282 2.5740564 1.6829989 0.5394797 0.20521265 2.7259967 2.7789385 -3.6039793 0.06093522 -1.5622092 -1.6435335 -2.3118277 0.45750904 0.84420097 3.1978123 -2.9376745 -2.7857497 -1.6652467 3.835923 1.4501446 -3.0057576 -1.7800808 2.1621153 2.3847427 0.19979371 -0.85477644 0.21358265 -0.5535669 2.4627714 -0.7148317 0.9491545 -0.0059544407 -2.5313869 -1.5228963 -0.25164354 1.6865925 -0.09710523 -2.453435 -2.3814485 -0.330499 -0.8657546 -1.4757361 0.5817685 -0.7557177 1.7197356 -1.7248085 -0.32576823 -3.174891 -0.5063569 0.19416848 -1.0225476 1.0056002 2.1622424 0.40816447 2.594673 0.6816371 -0.61783206 -1.4269313 -1.2658011 0.1078098 -1.2682295 3.7083647 4.50243 -1.6028056 0.2962913 2.933574 -0.1913682 -2.021201 1.690927 1.8676233 -1.6143526 -0.9208962 -0.0662731 5.9119277 -0.5078648 -1.0409758 -0.5758519 0.18346222 2.3231409 4.7971087 -4.225413 -2.3047087 2.8816109 -1.8413199 0.69827557 0.544748 -1.4450808 -2.7317078 0.52570325 0.6686427 1.2646513 3.7104504 2.7073915 3.1342309 -0.40107644 -4.2604737 0.5106787 -0.31688523 -1.6453203 0.6078936 -3.277638 5.565479 2.372551 -1.3210868 -0.22569117 -0.86628145 1.9766268 2.188733 1.0564283 -0.04775046 0.17454082 5.349355 2.6775525 -2.648191 -3.7003853 2.3175497 -2.31107 -3.3971043 -0.21404347 2.8856149 1.9874744 -3.0000484 -0.4471329 2.321267 1.9003465 5.0951877 3.2785254 1.9776683 -1.433791 -1.8994087 1.7547941 3.0273552 0.8862871 1.5283736 -1.6065013 -3.356354 -1.0632035 0.7268923 2.2687526 -0.27754018 -1.0830524 1.9731272 -0.37362832 3.14813 1.425931 0.4027952 2.096925 1.3526363 -0.7539423 3.5299652 -0.23153833 -2.3695173 -0.94447637 2.9351926 -0.38576475 -0.8149462 1.4135973 -2.0426283 2.5220776 -5.2452965 1.2051591 -1.5869462 1.1319553 -2.540701 1.5713829 0.74862367 1.8727242 -2.334689 -0.8097624 0.3111822 1.1573973 1.7997749 -0.65277934 -1.8229499 -1.5171221 0.32342714 -0.43001986 -0.4554997 0.29991853 0.24903713 -2.4755547 -0.03838829 -0.6503977 -2.141219 0.59564394 3.6267157 1.3069007 -1.6194383 2.162911 -0.8492822 0.37145555 3.095361 -2.045621 0.14566067 -0.5655202 0.79381186 -3.5973413 -0.5794945 -1.4433963 -0.69953775 0.7986095 2.5999305 0.41070706 1.6797935 -1.2715765 -2.1522074 0.6876537 1.9923344 2.8575737 2.048183 0.06389381 -0.9714269 -0.60368586 -1.340248 -1.410443 -3.3687987 -0.12241259 0.9865468 -0.30885106 2.1913226 -0.8651718 1.1515628 0.42494828 1.1619364 0.0062511675 4.1606274 -2.3723617 1.8911881 -2.079983 -0.7413513 -2.7228734 0.010337375 0.81389105 3.3823142 1.7480758	N-formimidoyl-L-aspartic acid is an aspartic acid derivative that is the N-formimidoyl derivative of L-aspartic acid. It has a role as a bacterial xenobiotic metabolite. It is a C4-dicarboxylic acid and a L-aspartic acid derivative. It is a conjugate acid of a N-iminiumylmethyl-L-aspartate and a N-formimidoyl-L-aspartate(2-).
46174040	5.110554 12.287865 -3.9117775 0.52484417 0.6263721 -13.168963 1.4891057 7.909864 8.827421 4.9937835 6.2329497 -7.442071 -3.6505713 15.78772 3.9972205 -1.0324823 8.624505 -1.6245581 -24.085949 13.309312 -8.697863 -12.911924 -11.905151 -3.1399155 -9.693894 0.58202887 -2.2527778 12.334415 0.27289268 -11.054442 2.5448895 2.3313017 1.0354947 10.741953 17.429651 1.3803672 -0.2796216 10.587912 -4.5074096 -5.538611 -6.730787 7.1079597 2.1579792 -6.4105787 -6.3386254 0.60774887 3.991245 -0.889094 2.899598 6.2582207 10.763055 -8.503798 7.419028 4.119792 9.747459 -2.7420502 -2.7964091 -0.7408953 -9.662926 -3.2583213 1.2059817 -2.0734506 4.4867716 13.311952 -6.8964853 0.26401356 1.5384389 4.1328773 5.000382 -3.8446002 -0.2270456 3.7811148 -13.472629 4.855982 0.8626989 -2.663687 -12.849588 10.448941 6.2769346 5.995942 -7.08998 -6.118721 1.1746632 5.1161127 -0.6288013 -3.3963387 12.018842 1.1405482 9.631008 -8.255104 -2.569456 1.7012346 1.4008716 1.0015783 -6.8231206 2.4517376 6.571119 -2.0017548 6.5200925 -3.2159936 4.806415 -3.0294049 -12.060257 -0.620894 7.2433915 2.1234524 0.74844205 -6.229399 -1.3720934 10.618849 -11.208309 -0.55294156 -0.69372207 -1.9759074 13.0148735 -5.264288 -0.2702494 1.364714 7.8510485 6.085707 9.414794 2.1394942 -15.951428 -1.536222 8.959737 -17.86147 18.136196 7.0934963 -4.3836207 11.509034 7.085447 2.2868247 -18.655115 14.4359665 20.314703 2.062609 13.0652685 1.561503 11.931328 14.557108 -1.4547275 -2.535491 -2.2015622 5.0139503 15.841147 -4.3567467 -3.360392 18.081322 -13.3993845 1.7296402 8.67746 2.7034748 -19.153791 1.0584717 -2.488991 1.3168795 14.534764 9.682634 11.065064 -8.301241 -10.601384 -0.21557975 -20.38864 -0.25509006 0.90656936 -8.352233 22.472418 9.724088 -10.213506 -2.825014 6.9789877 7.417017 8.995983 -2.079974 -2.0244868 -5.044895 12.918275 8.556891 2.5580888 5.682063 -4.6525726 2.4747376 -5.2777786 0.075249955 5.8746166 -4.7553496 0.20841973 -2.1052754 0.26068342 -3.5323 7.902807 6.6076717 3.1012847 -0.6820148 -1.2367041 4.857348 1.7211471 -4.4644103 -4.033425 4.2223387 -0.85798836 -5.6027274 6.962473 9.315592 8.416124 4.777029 0.558041 -3.096598 2.533235 9.047274 4.3238063 1.6207488 -3.3778725 2.3847535 -1.1781496 6.2500467 2.416657 5.2239256 1.7991407 -3.499007 -4.841707 -9.547815 -3.3825545 3.9871328 -5.08453 -10.361469 -6.153787 -2.6722047 1.8993629 -2.61004 1.3944318 4.9370756 1.3032013 2.021057 -4.3937683 0.8668469 6.95687 -1.7456874 -5.547667 -5.876925 -0.30829492 -4.8026447 -4.3524017 -1.4767686 3.5165904 -1.421009 2.0477643 -2.3320093 -2.112405 -3.2274995 5.905305 3.611805 1.6615278 4.491821 1.9699916 8.192625 1.1799799 -13.785884 -3.2542663 1.0378429 -4.7864137 -0.7069643 -4.7991114 -0.6569347 -0.65281045 -3.0640259 3.9272265 -1.1273371 3.9806237 1.7079557 1.1133531 1.0772965 3.3964667 -5.2816215 13.555705 3.090324 -0.027389377 -7.9599295 1.1042271 0.035948984 -1.2045404 -8.456971 -4.112197 3.934998 2.7161107 -11.90182 -2.8009193 -5.661622 8.304551 0.8046119 -0.7499747 -8.7692375 15.312304 -5.7359037 -0.34488085 -12.305564 -3.8458157 1.8998773 3.0834844 6.195594	DTDP-alpha-D-forosamine is a pyrimidine nucleotide-sugar having thymine as the nucleobase and alpha-D-forosamine as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-alpha-D-forosamine(1-).
6589	-0.10068304 0.27433163 -0.71773696 -1.9228865 -3.1151545 -1.1034987 0.23665132 -1.3660126 -1.2565098 -0.8561418 1.0435035 -3.5054483 0.14428836 2.0585566 -0.5293443 -0.50719446 -0.6617156 -1.7020596 -2.2418196 0.71332127 -3.2480447 -0.9779909 -0.40356284 -1.5774411 -2.5114532 -0.5040325 -0.23253621 3.0046854 -0.14194319 -1.2468601 1.289637 -1.100703 -1.4910691 2.5554142 3.6282835 1.4283396 -0.78906333 -0.13566144 -1.5003663 1.1072215 0.51981544 -0.4728681 -1.2908719 -1.8939737 -1.880503 -0.757072 1.4600425 0.49497485 1.20175 1.9359529 1.9433982 0.35134643 -0.27006808 0.7983022 0.37052304 0.8366431 2.088005 -0.01383485 -0.47207665 -1.667799 -0.98850536 -2.8085024 1.8893842 3.613159 -1.1207668 0.3991838 2.026763 2.1923866 -0.37824833 -1.2239066 -1.33869 3.6537142 -3.4995508 -1.9839282 -0.63308334 -0.8707474 -2.2239735 1.622879 0.5957878 2.9990754 -0.43885753 1.6459473 -1.2115102 2.6040509 0.9825973 -1.9355878 0.24718472 -0.21469164 3.509635 -0.8756666 -1.4472368 -1.3682032 -0.34948123 0.2290117 -1.046655 3.187646 -0.2947349 2.5285647 -1.3377165 0.6829414 0.463153 -1.2493798 0.09640738 0.40355822 0.043481544 -0.7906084 -2.06464 0.20763707 -1.3148347 1.1032354 -0.7104512 -2.9492664 -2.420205 -0.20482887 -0.40122896 -0.19580469 1.011056 1.9761043 0.3408966 1.6574497 0.38718426 0.7257237 -0.16108607 1.1903715 0.25167215 -2.6423423 2.9026504 2.269099 0.09090299 -0.38697326 3.0697348 -1.3140283 -2.6190639 -0.099696845 0.018760063 -0.048770808 -0.98375225 1.4281411 2.731395 -0.29446954 -2.5083342 -0.32216308 -1.8921741 0.47089273 0.55793804 -3.2163894 -0.8644777 -0.27434427 -0.5728261 -0.6774549 -1.697652 -1.6927204 -3.3362672 2.148568 0.7704909 -1.973012 -1.1197072 0.807857 0.8136239 -1.5063113 0.31972677 0.24808793 0.27468282 -2.6457777 -1.3161039 0.42077476 1.0378938 1.465774 -0.08870196 -0.06985588 -1.1956996 3.197804 -0.6651573 1.4457695 -1.5499053 -2.0811603 0.65169996 2.0239363 -2.723253 -3.5624945 1.0715656 0.24349351 -0.12736747 1.0266339 1.3168533 0.46773314 -1.238414 2.20709 0.28488168 2.5416973 0.9098312 1.9634447 0.5939595 -2.3818977 1.8938924 -2.303382 0.8375132 1.0581994 0.77056956 0.52310264 0.51150507 1.746584 0.51294833 1.4828494 -0.9711101 0.076757744 1.1937863 -0.19382265 0.65867156 -0.478421 0.90326834 -1.858027 -1.4831039 0.77115095 -0.7778714 1.612397 0.15783903 1.1590502 0.2719378 0.6415178 -0.8467495 -1.2564058 -0.82642573 -0.55520874 -2.0902705 0.3335129 -0.61911744 0.8200959 -1.5188191 1.8561077 1.1271118 2.2702167 -1.2127391 -1.5281253 2.6244571 -0.4252959 0.20848243 -0.08881012 -0.093395084 -0.46623203 -1.8116324 2.1124675 1.6639776 -0.011775695 0.06917454 0.7922403 -1.0594771 -0.09330844 -1.1499902 -1.033054 0.76873326 8.862466e-06 0.009529639 0.68162155 -0.31255156 -0.2864786 0.27131927 1.1738936 0.135591 1.5094862 -0.3207965 0.51831764 -1.3320184 1.7844572 0.49113354 1.7739624 0.7648271 0.20076434 0.49227023 -0.7298467 0.36952078 -2.3140166 -0.9676 0.23848252 1.8840755 -0.91702074 1.3084967 1.4361506 -0.14805311 -1.1110884 -2.0693047 0.991375 -0.95800024 2.2908528 1.5798287 0.46599722 -1.4400228 0.4838707 0.97663957 -0.027634721 2.104973 0.96908313 1.9424247 -3.8204029 -2.0012634 -2.9437122 -2.2903936 -0.046789005 -0.71726906 0.066587	2,3-dimethylbutane is an alkane that is butane substituted by a methyl group at positions 2 and 3. It is an alkane and a volatile organic compound. It derives from a hydride of a butane.
57339184	7.3435664 20.073618 3.2189305 -7.167304 4.3012004 -22.902668 -5.309309 16.457172 7.244257 15.393021 18.282326 -16.35352 -2.845292 12.9946995 7.276399 -11.800086 9.29616 -2.3519511 -33.884956 11.488836 -20.804012 -22.780554 -20.017494 -14.012949 -17.602028 8.071919 3.6739225 20.54305 -8.063632 -18.189814 -2.0491304 -2.4350812 1.9924635 17.07398 19.539259 9.057571 3.0627975 18.580376 -1.8085091 4.934391 -14.607587 1.5294383 0.06790026 -11.278126 -17.695854 0.46108526 8.864113 -1.3492843 -3.2154124 8.587211 23.008224 -3.9918199 14.713218 10.640971 18.946484 -2.0781217 2.9349318 -2.4447114 -10.186281 -11.339107 8.653004 -11.199417 6.587096 12.878617 -4.877831 -2.3182135 9.857379 6.418824 4.457078 0.3961346 -0.3459304 7.8025236 -22.412819 5.743034 -0.2581866 0.7945092 -18.558453 8.911112 7.6634917 8.564863 -7.491447 -12.122637 -1.5348111 8.651941 2.4422736 -2.4703984 12.97187 7.041279 16.46345 -10.289742 -5.2818203 -0.70759994 6.519718 2.4962401 -8.889665 2.994734 15.916001 0.5319602 2.6534913 1.1728091 8.025308 2.8899508 -12.714147 -1.2772613 0.39122933 -2.9533527 0.38456893 -6.381201 6.898035 22.8773 -20.707611 -4.1731553 -12.485345 -4.1057053 17.403755 -0.4007039 -1.5247359 -3.020044 14.267649 14.475578 19.374887 -3.482877 -25.350208 -1.9292269 13.078965 -25.554281 30.372602 14.251611 -2.313528 22.53003 13.421079 0.02750881 -17.857592 16.759554 26.154818 4.614771 9.054835 1.5273418 27.587614 19.457247 -1.5891176 -7.7719646 1.8467919 17.075237 26.743525 -22.38693 -5.766961 25.640627 -22.86785 1.3016334 14.088056 -0.07612891 -26.730219 0.7313604 -4.8460646 3.487742 19.35955 20.31436 22.209244 -13.229299 -12.569723 4.9812407 -20.905495 -12.251668 6.962945 -12.252247 28.109657 12.067736 -21.08384 -3.3965347 6.777065 13.123422 11.460508 -6.762875 1.6314206 -9.561208 20.975922 11.777359 2.1955898 -3.7612169 1.8595952 0.5715733 -9.721251 -5.316546 11.295979 -1.2500501 -7.6056676 0.2679776 4.3173494 -0.24534571 16.976261 13.006313 3.0765467 -3.9587107 -6.939145 3.849747 4.3341346 -4.651809 -3.5135293 -1.9628265 -10.221835 -12.64068 11.2216 20.109568 1.068459 5.7395353 5.06605 -3.8200138 14.973129 14.556313 3.038551 5.3070464 -0.52532506 1.8596513 0.48642394 10.305769 -4.028215 7.5294447 11.692972 0.62721753 -0.41536486 -11.144725 -10.591052 6.66956 -16.178753 -13.355419 -1.7195826 -1.0052813 1.6564771 -3.8806381 -0.9969044 14.931146 -4.8204913 -10.236084 2.0737586 2.7582223 19.844637 -6.8064528 -0.9197406 -7.999009 6.657884 1.6257658 -4.317816 -5.6127067 9.82523 -3.6468935 3.9298756 -3.4444726 -3.5406947 -3.462582 15.256203 8.9482 3.1848955 -0.56820977 -3.4193726 10.718761 6.9995537 -18.297796 -3.1206937 -5.605376 -2.5004795 -8.762444 -5.264769 -1.3453243 4.5996814 -3.999616 6.3127685 4.2185917 9.089302 -7.085259 0.70402575 6.878515 14.373999 2.6457336 23.335865 2.2918437 0.19796884 -10.265191 0.21584614 1.4496818 -0.91466945 -8.410959 -8.711838 1.2256404 13.472595 -10.076314 -2.9464796 -6.1696253 10.363045 -5.1861315 16.929916 0.6903196 18.457088 -4.441396 2.2786288 -19.142899 -0.96692765 9.391764 5.1180377 10.0458765	[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA(4-) is the acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA. Major species at pH 7.3. It is a conjugate base of a [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA.
118796881	5.37092 8.948228 1.5078743 -6.3051977 -3.6330895 -6.505706 -7.2251816 1.075009 -12.238667 9.201619 15.843485 -6.6028123 7.3137236 2.4431272 3.030914 -5.1232667 7.955081 6.1762757 -13.422209 4.5515866 0.040906318 -2.8738618 0.3390579 -9.354509 -6.8925643 4.6318445 4.765917 13.577369 -5.509401 -7.5271306 -1.3732084 -5.7030573 -4.364015 4.9677796 15.693261 8.830382 1.2132573 8.18446 1.7092946 6.512201 2.670848 -7.8204575 -1.7912748 -1.3575578 -8.095061 4.789833 0.040741257 0.7969579 -4.41156 2.5880823 9.398192 6.734517 6.420929 6.865283 1.4594806 -4.6775565 -3.6513863 1.5482705 1.5035717 -4.9190116 1.2172724 -8.417919 -1.8928422 11.88933 1.5242509 1.822564 3.4431388 0.94201094 6.2876253 -12.059206 7.1154876 -1.2805858 -5.2046003 0.09585743 -1.27575 2.6820803 -5.649754 8.993291 5.1654963 4.297292 -3.6308422 0.7627796 2.491111 12.687916 2.9392982 -1.3361878 -5.3391685 -1.7394423 10.38156 -8.57603 2.788135 3.4172828 9.297952 -1.5652993 -3.421518 -0.6142824 -1.4521705 0.15036264 -0.9806612 3.0207283 4.343241 -0.44554916 -6.2559867 -1.8417977 -7.5989356 6.3604665 -1.9773113 0.13630682 4.948393 6.855043 -4.3995543 -0.016857103 -13.297126 -6.9356656 -1.7849835 2.4774024 -8.973211 10.056925 6.158888 10.058817 14.055888 -1.4689344 6.744312 0.73524785 10.948063 -19.721745 10.672995 13.901127 -6.3018036 11.076898 9.663692 -7.9129596 -5.863986 3.1009886 8.554251 -5.0140276 3.4884017 -0.7756231 13.070319 6.2468767 -1.3182799 0.3352645 3.8579164 5.3285403 8.7356615 -16.96719 -4.9011583 9.733029 -6.970174 -2.4208922 -2.6525748 -2.861453 -11.043055 2.2960553 -0.3961156 -0.044534594 -1.4457905 8.612373 15.020243 -4.073878 -12.599205 8.0093565 0.51806873 -4.784842 10.295838 0.46142924 2.492915 12.434521 -4.0397444 4.6755753 -1.3690293 8.609627 -0.047876008 5.347873 -0.6494493 3.6315322 12.65681 3.0453982 -5.6654544 -3.3166993 2.407692 1.8742316 -6.745679 -0.6977344 7.4386206 2.1143687 -6.7375875 -1.8423454 2.5106416 6.499002 3.2849016 10.930009 3.126925 -2.8995202 4.278906 7.7163477 9.863704 3.0614069 6.9963856 3.1555183 0.8807194 2.6181643 1.8513703 -0.5934334 2.7333467 -5.5988784 2.0759091 -6.793322 4.7477884 -3.5456269 -3.14112 4.5993633 9.488695 -9.659629 7.122761 -5.124521 1.9321018 -9.671362 6.048876 -3.9275193 -3.5980563 12.67056 -7.986615 4.0496607 -15.809847 6.965796 -8.657774 -1.0793756 -4.71444 5.235042 6.5185976 2.3333988 -0.15384415 -6.1437125 2.8822334 -0.50553477 8.513774 -5.082539 -9.216124 -9.0542345 -3.9065752 -1.2971374 0.9805592 -2.8931508 -1.6088576 5.0555234 -3.6124656 1.3610007 -4.9836717 12.605487 10.082284 2.9069207 -1.7307568 1.4655945 4.2071295 -6.6796737 11.768105 -1.1552587 -9.750715 -7.6721764 5.5352187 -6.627678 -5.5867276 -4.5399137 0.27792457 3.3424618 10.308719 -3.4569807 8.87604 -3.0545087 -5.986989 -1.8798257 1.1178533 3.6076386 -3.5518646 12.932574 -0.71080446 4.02093 7.131035 -5.4219675 -9.524825 9.834998 -3.5196395 3.1281693 6.2787714 8.770367 1.9651673 -4.640043 7.5098734 8.423595 5.113525 1.4958093 3.5967968 -0.8675971 3.6235533 0.035478488 1.9813088 1.9358323 1.9360852 2.396016	14-oxo-DoHE is an oxo fatty acid that consists of (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying a single oxo substituent at position 14. It has a role as a human xenobiotic metabolite. It is an enone and an oxodocosahexaenoic acid. It is a conjugate acid of a 14-oxo-DoHE(1-).
9543963	7.3899837 16.40025 5.5556035 -14.350518 -2.625031 -11.616205 -13.114467 4.7262278 -19.081245 14.317662 25.593246 -13.3631735 9.273042 -0.4095471 1.5835309 -7.4344473 9.083823 15.076109 -24.219963 2.8125765 -2.8268318 -2.1106827 3.0812056 -21.738043 -9.652077 11.634019 2.979279 24.27005 -11.73084 -12.876662 1.4541454 -12.972974 -8.8141985 9.1515665 27.19678 15.342285 -3.4250515 23.496151 -0.9094751 12.811281 2.7144449 -21.352768 -4.6303396 -6.0813193 -19.669722 4.8526235 -1.9578266 6.574884 -6.2013707 11.718581 18.719206 12.482349 16.080536 12.479194 7.1187353 -14.577541 -1.6412542 0.92403984 0.25680745 -9.007879 -0.8895184 -22.229296 -1.4112692 28.27275 8.326285 3.292612 3.7186794 -1.9517376 12.110784 -17.441393 6.439231 -4.021675 -10.164284 6.7751746 -3.913546 6.7626305 -6.8398867 19.249893 9.100951 5.7388506 -11.112119 1.3413745 4.8092546 22.52605 5.4855604 -0.829636 0.44155172 2.568331 26.129616 -19.282124 6.0072036 8.126359 17.607065 -5.6982255 -3.6434417 -2.8920534 1.0493412 1.3938679 7.6260767 10.584635 10.427968 4.817231 -12.109003 -2.7557013 -19.695795 12.364326 0.5073296 1.6419322 9.960787 17.785357 -10.148883 4.7279315 -23.78573 -9.567014 -1.4871804 4.857347 -16.195265 15.554695 15.242509 19.877794 30.663126 2.5504475 3.7851744 0.5711342 18.74457 -41.441795 20.134811 30.17335 -7.276302 23.210175 23.368015 -17.0167 -9.798844 8.01833 19.266317 -8.547706 7.652717 2.383222 26.811625 8.817975 -9.909475 0.6798444 5.1983604 9.317254 21.417692 -35.092716 -8.941049 23.470467 -18.849537 -0.8590571 0.1896969 -2.4978213 -20.913473 5.2240186 -7.1161103 5.512872 3.7000704 20.91038 34.072643 -7.042743 -25.206364 10.81358 -5.4801817 -13.11325 20.470741 2.8506358 7.9780736 22.833488 -9.749646 15.292262 4.572127 16.982538 -2.6030502 7.2662373 -2.2456312 3.9379044 28.18201 7.942415 -19.87979 -16.015518 0.9655832 5.4397655 -10.069647 1.3715035 16.371387 6.5963826 -6.922088 -1.7432119 10.789635 16.2514 3.489869 26.771585 0.6984506 -3.0514965 5.100335 9.571142 12.555918 11.799147 12.820319 6.690573 -4.635221 2.8908393 6.292826 1.8562591 8.314169 -12.562098 1.6744865 -7.875753 4.391947 -2.6860564 -10.747418 4.0088935 15.589777 -21.88647 5.7753453 -6.6642246 -0.8772883 -13.619553 17.358562 -9.440469 -9.099592 21.603163 -14.235331 10.166997 -38.686848 11.226628 -17.207073 -2.4174302 -11.86273 12.739466 11.179896 4.7100635 -4.8096857 -13.592587 6.1044497 1.709657 25.67576 -5.0239825 -17.765703 -10.300068 -5.0564766 -3.5072732 5.744444 -5.646375 1.4368558 10.465135 -2.5465198 -0.3322055 -9.123594 27.303871 18.568333 1.7069117 -3.109718 2.4998388 9.862054 -11.9563055 20.435492 -10.111464 -18.523973 -11.190045 9.350414 -11.742039 -6.009538 -9.689226 8.957928 2.9736085 10.94334 -9.9524975 19.009254 -6.8425393 -11.8124 -5.8190207 0.066250086 5.696164 -2.0018742 30.873316 -4.3282676 -0.9228444 18.761602 -10.353959 -14.876542 10.711526 -9.021877 2.1089885 17.953009 17.561527 4.1901855 -12.038448 15.38882 16.428978 12.7220335 4.5831747 13.436724 -2.3836753 11.3843975 -6.6500382 7.821392 1.1298562 2.806389 6.1655455	1,2-di-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as 7Z,10Z,13Z,16Z-docosatetraenoyl. It has a role as a mouse metabolite. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
86583457	1.2398162 3.281527 0.5666194 -3.7773142 -2.1070693 -6.702042 -1.6075656 1.131093 -0.8184569 1.5668081 4.1660857 -4.7071304 -0.9859878 1.7790246 -2.1521614 -2.073309 0.13280557 -0.8003992 -6.40297 3.708893 -7.4613595 -5.6929646 -6.1837425 -3.6934803 -4.040596 2.6032033 2.4294767 5.242845 -0.24680233 -4.0364966 1.4254558 -4.7618923 0.31645465 4.700427 6.2991457 0.90237254 -0.66085726 2.8860335 -1.1585609 4.575296 -4.182311 -1.8608145 0.6068507 0.34985462 -3.9453201 -1.4903373 2.0597253 0.06566566 -1.9924742 4.9987755 6.735981 -0.36599982 2.1111197 2.5064142 4.0638614 0.8644204 2.5576792 0.9854555 -2.2607107 0.1255942 0.07807882 -2.2831392 1.0194553 3.9904816 -3.2072911 1.4061444 4.379739 3.178335 1.7149478 -2.4974115 -0.1574006 3.8075175 -3.4261642 -1.535862 -0.37925696 -1.9379164 -4.6991215 2.1093643 1.1033007 4.7788043 -5.493816 -4.211709 -1.5683451 3.4221237 3.2082255 -4.0746255 1.318639 2.0790195 4.316726 -1.1477545 0.4799273 0.8059416 -1.9925944 1.9870538 -4.375744 2.3179631 -0.110269114 -0.06300022 -2.9543173 -1.0895947 1.8997698 -1.3399203 -5.2455525 -2.2582128 2.7631748 -1.1782775 -2.0956063 -2.3386045 -1.8545434 4.0674396 -4.034699 -3.6268423 -1.4026557 1.7316595 5.4315257 -2.4365153 0.5375302 1.1463552 5.267923 3.100139 3.8268237 -0.056611102 -5.1099286 -2.3898187 4.334129 -8.162145 8.955584 6.918422 -1.3835614 2.6925573 6.07004 1.2555673 -7.0171437 4.674237 6.566192 0.92135245 2.7175844 0.3178852 7.435835 2.4651575 -0.6024393 -2.84218 1.6008203 6.211059 5.522009 -3.7761924 -0.24112606 4.9051857 -3.5885952 -0.95570976 0.39371142 1.1230657 -6.514541 -0.096359044 1.088397 -1.3976648 6.5204086 1.6797084 4.0271444 -2.789585 -7.717011 1.8806552 -4.098562 -5.2214837 -0.09254118 -6.3066263 8.018064 2.8555431 -4.6756077 -0.017048165 -2.3983915 4.4017363 2.0079124 -0.6465667 -1.0429311 -2.7108514 5.0767975 6.5714507 -3.4573598 -4.560589 2.641476 1.5119066 -4.6980753 1.9808666 3.2217858 -1.251976 -0.72995913 0.22820716 3.5551925 3.559975 4.9046493 5.788259 2.346702 -2.2794275 -3.6211376 2.025197 2.335204 1.3136294 1.4317862 0.49308056 -2.0710666 -1.9414772 2.6669438 5.5718307 1.7077152 0.025698783 3.3098717 0.6477379 1.7583886 3.6599438 1.1931854 -2.5272577 -0.86359787 -1.4635575 0.82946074 2.8920887 -2.3980718 -1.8554866 0.39207467 0.03207118 1.8695048 -0.62523025 -3.1852374 2.699 -5.1935215 -2.650911 -2.3833518 -0.84247744 -5.105811 2.4660635 0.5639208 0.9192275 -1.9331019 0.1333681 2.539918 0.31727457 4.05346 -0.3956611 -0.9394541 -0.30796748 1.098447 -2.144427 -3.0338917 -0.96728176 2.7493489 -2.502623 -0.54419625 1.4072558 -3.805285 -0.33400118 6.201493 3.4164515 -0.94727385 3.94899 -1.35572 2.1481464 5.227838 -5.839676 1.1788764 0.73323673 -0.77902347 -2.6076174 -0.526715 -0.21747577 -1.8584969 -0.2398528 1.8637431 1.2576898 6.624874 -0.4154599 -1.1987125 -0.7131649 1.2246422 3.6144469 7.6482277 -0.9998998 2.3679976 -0.82010007 -3.1830823 -2.3762987 -5.6051755 -1.5565982 -3.134719 2.457007 5.4677253 -2.8143458 -3.4899554 -0.8270467 4.819819 0.15598707 5.5457225 -1.0364246 7.2448134 -3.630444 -1.0921413 -6.944534 0.1837374 -2.4197552 2.5549777 3.084233	Bacilysin zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of bacilysin; major species at pH 7.3. It is a tautomer of a bacilysin.
27144	-2.7911549 0.5735899 -1.4940544 -1.7543744 1.2354982 -5.153066 -3.1915293 3.052047 -2.941049 1.6200461 2.6399367 -4.4677434 1.1949459 5.3233933 4.1017632 -0.04781527 1.793613 0.48488298 -6.7918053 2.0207183 -4.007963 -1.5623081 1.5171499 -4.7092395 2.068133 -0.18136533 -2.251769 4.747753 -1.5016198 -1.5291256 -0.89879936 -1.3547635 2.7946603 1.7227321 -0.9922237 1.8675439 0.8545482 0.80064076 0.3031143 -0.6894356 -1.5071394 0.47375584 0.0010740161 -3.788766 0.07380283 -1.4808611 5.964899 -2.2200038 -0.09602595 3.4356012 3.6042328 -0.08315912 2.2155383 2.6269395 -1.7899365 -0.3710578 -4.266377 -3.090455 -2.531391 0.19599612 -2.550518 0.65767205 -0.5998394 -1.1881942 -0.6378719 0.012397148 -0.26317042 -1.0739816 -1.4802197 2.738947 1.3561019 1.5271972 0.1537177 1.3561547 -2.0574691 -1.4279584 -2.4559648 3.688733 5.6365056 3.25106 2.139798 -1.956582 -0.06478006 -1.5758026 -0.58661354 -1.1387724 0.82056457 -1.3610138 4.777106 -1.6060377 -0.34801662 -5.2909894 -1.1913033 -0.44721806 0.87354726 0.9830553 -0.28538054 -0.09550802 -3.9838586 0.57081425 -2.103919 -2.749762 -3.5147514 -1.8546768 2.4648826 0.6883148 -0.0831266 -3.1488798 1.7308565 0.2121236 -3.0403314 -2.3628118 -1.9647208 -0.81187177 4.90984 -2.4548643 2.2714686 -0.47884756 1.732377 3.9954298 1.0011241 -1.1158988 -3.663126 -1.5764209 5.4157825 -3.8128748 1.7630969 4.7421904 -0.93034416 1.1402874 2.4781792 -0.3400772 -5.0345945 -1.3640673 4.7204657 3.4408653 -1.444473 -4.0852437 0.8143306 3.4843535 -2.4050713 -0.56176376 -0.40259796 3.1360655 6.217526 -3.0099869 -0.7472086 0.61651623 -4.9348073 1.047265 5.848983 -3.6681268 -8.871504 0.96488833 -1.6319913 0.4959398 2.425694 -0.9340361 -1.3217146 -4.4184947 0.71733373 -1.5342764 -1.9539983 -1.5515604 4.053286 -1.8463442 4.8706403 1.8279463 -0.8409066 -2.9910495 -0.08175412 -0.88531864 4.4838257 -2.0116887 3.7197473 -2.756302 1.9522773 -1.1568667 -3.7935352 1.3733131 5.1130223 -0.3307092 -3.5742528 -1.4995025 3.3146477 -0.18914935 -4.725578 1.1441008 -2.0029097 0.9965076 5.3574233 -2.3663418 -0.4498983 -0.39734715 -5.2628927 -1.255299 2.4508822 -0.88904077 -1.521723 -1.6204998 1.9787486 -7.092157 2.97532 1.0116804 -0.01794924 0.35720855 -0.93016887 -1.6015795 3.7058094 2.2339537 -2.1574428 5.4695945 0.5850425 1.3337668 4.107938 0.9831746 -1.0719626 2.252533 -0.8543817 -2.0587957 2.525891 -6.413695 -4.537629 -2.1785107 -4.206999 0.43739796 4.142209 -1.9722918 1.583698 -3.398915 2.410702 6.1750884 1.9133667 -1.1421624 -2.2987103 -0.29061487 -1.7083275 1.6121644 2.1095297 -0.762671 1.2223718 -3.9667516 -2.1053479 0.51309067 -0.08305213 -0.9117485 2.4753115 0.34068358 -3.206014 2.3583856 1.3082297 4.338638 3.6667805 -0.09815389 -3.5351403 0.3509041 2.1585178 -3.7910457 0.9971406 -4.177252 -0.9947868 -1.4240797 -2.9698563 2.6206784 -5.871031 -0.3288985 -1.5884477 0.7519656 0.828041 3.2653005 2.0235915 -2.258406 0.6620047 7.5443773 7.389528 -2.8855786 2.6098945 4.048398 0.14781478 -0.9112778 -4.9413357 -6.044835 -3.992886 3.7855735 2.3957756 -3.0609121 2.8844056 -1.852748 3.5951564 -0.12793548 0.68334424 0.9324438 4.4205465 -2.4181123 1.5770867 -2.6005957 1.6973771 -0.36058888 1.854152 1.4512428	6-bromo-2-naphthol is a member of the class of naphthols that is 2-naphthol carrying an additional bromo substituent at position 6. It is a member of naphthols and an organobromine compound. It derives from a 2-naphthol.
24978534	3.1348507 5.6193404 -2.1241813 -3.959359 -3.0092938 -6.8002157 -4.558801 2.3857603 -6.237548 4.98711 9.345144 -6.491697 4.290286 4.8109975 4.2332454 -1.8803376 6.5054703 0.6335162 -10.111267 7.2282515 -5.875688 -5.2360115 -1.8020543 -10.200439 -3.0601878 3.2971332 1.0575517 12.316776 -2.7593884 -6.967692 -0.9103246 -1.6288344 1.3438897 7.381583 7.1078687 3.9557726 1.5841837 5.672414 1.1337961 1.987968 -4.07464 -0.8723355 2.4732866 -4.159192 -1.8784133 0.7144902 4.7294292 -4.187045 -2.3662517 3.72976 5.9186263 0.69356483 1.8667651 4.281345 0.3769278 2.226028 -2.493899 0.46389502 -0.67533773 -2.090335 -1.4812794 -2.5360546 -0.32755613 6.912724 -1.6652355 2.0419297 1.085476 0.23453118 1.5960709 -2.191188 3.152556 3.4491441 -4.4612226 -0.93572795 -2.1856842 -3.272636 -6.3567677 8.604726 8.098227 6.614477 -2.7996802 -2.8872335 -1.310968 6.210267 2.4826977 -4.4309416 -3.112596 -2.399331 10.7973175 -4.476292 1.4547596 -2.6122732 -0.8393822 1.4288011 -1.239596 2.00669 -1.2641113 -2.7803383 -4.075343 1.237428 2.9039214 -6.321831 -6.9204884 -2.3622003 1.7263331 3.028508 -2.3562238 -2.7997503 -0.9475821 4.8511496 -4.0628266 -1.0445433 -5.089466 -4.2733088 4.8464317 -3.5840495 -0.511287 6.059087 3.3178124 8.944399 5.0357666 -0.047515336 -0.70546246 -1.9764587 7.87831 -10.3389225 7.8937974 8.737586 -3.5940619 5.030011 6.5848613 -2.9356322 -11.701954 3.3392541 9.077351 2.748145 1.9261363 -2.3945334 9.203455 5.002984 -3.2225723 1.5395902 0.31154266 4.079812 6.391344 -10.724974 -6.0740643 5.6434073 -4.242876 2.1404226 1.7719557 -4.3228364 -8.806853 2.9269607 -1.0832994 -0.88534415 5.047383 2.4034836 4.8987093 -6.314332 -6.736372 1.3764169 -3.1326547 -3.4280894 2.566675 -4.8448005 10.073239 7.924393 -3.1152482 -0.030892357 -1.0196196 4.753829 3.1790776 2.064131 -0.41244602 -0.5667883 5.7231407 3.2079194 -6.7904243 -0.2859755 5.260121 -1.8914576 -8.824461 0.13485911 5.3817763 0.40963736 -6.1584888 2.223734 -2.102266 3.0430715 7.1429596 5.021342 2.9564104 -0.88843685 -0.9901619 1.909085 8.285844 -0.258573 2.426138 1.1964576 2.752819 -4.589165 4.287128 3.204681 0.8859422 -1.427777 1.7159837 -2.596797 2.0629075 1.785543 -1.9366461 5.6176476 5.4028673 -2.7778695 8.522577 0.07639998 -2.4336004 -2.0154908 1.3087851 -0.20928815 3.1192565 -0.7870128 -7.0967016 2.0485334 -8.245153 0.704849 -0.5993963 -0.12964073 -0.7597532 0.5086252 3.9718413 5.6581235 1.2056223 -2.3253653 -0.9624296 0.67056733 0.28624284 0.56628776 -4.0178065 -2.6623433 -2.0502396 -5.4923306 -3.6562521 0.6994815 -1.5570853 -0.9713826 2.1485844 0.9372247 -5.586395 1.2910213 4.185821 4.557179 3.1523252 3.270058 -1.9474244 -2.057493 7.5585423 -5.1743255 -0.804585 -5.7506313 -0.46928212 -2.654647 -4.5021286 -1.2262863 -6.384418 0.24392337 5.403454 -1.9558346 5.053318 1.046263 -1.8256257 -1.837316 1.6565453 8.6812935 5.119154 -0.9849567 -0.9440669 1.7020597 -0.54871637 -4.4566374 -10.38662 -1.573247 -3.6661358 3.2892375 3.877022 -2.0943015 1.3893793 -1.6363087 5.489774 4.3019743 3.201201 -1.789069 5.8671823 -2.5856662 1.1690079 -6.8036356 2.874181 -0.9736105 4.5276694 4.94498	2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol maleate is a maleate salt obtained by reaction of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol with one equivalent of maleic acid. This ligand has uniquely high affinity and selectivity for the D3 receptor. It has a role as a dopamine agonist. It contains a 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol(1+).
21722340	2.6254861 4.010286 1.3750185 -2.401823 -3.1678035 -4.2300887 0.59388876 3.1159356 -0.4908781 3.5247715 2.9243822 -1.4852836 0.7068933 -0.8131647 -1.3240457 -2.7654555 0.5329205 -0.87066513 -2.7206383 2.688502 -4.4222183 -4.879503 -4.345861 -3.215913 -3.8508658 0.17963715 1.2737532 3.1104863 -1.4573758 -3.0968273 -2.964963 -2.8652375 0.426354 1.7532797 2.9556146 1.0074648 -0.2494795 2.7688928 0.6415172 4.1604795 -2.9566593 0.9084955 0.93396395 -0.27553457 -1.9206758 1.3009477 1.3546307 -1.2789263 -3.096676 -1.3436748 6.7279816 -1.53222 2.6627016 2.9538207 4.6547384 0.2930506 0.642783 -1.3643985 -1.9553896 0.08661409 1.263255 -1.0572832 -0.66776264 1.8930329 -1.3431938 3.5600386 2.0781808 -0.37166238 3.1873744 -0.6480342 2.3546228 3.3493438 -4.8577604 -1.1628358 -2.2115598 -1.730608 -5.231473 -0.7177645 0.23972179 1.3071308 -2.8142035 -4.0843577 -1.4013231 -0.47558972 1.1422166 -1.4440749 0.18142624 3.3872843 1.0303583 1.3512989 -0.7638748 1.5267121 -0.12000966 2.5273657 -3.4597874 1.0736039 4.4318037 -3.1562881 -0.69045365 -0.61972594 3.923595 -0.6891207 -3.3208117 -2.4415824 -2.7169797 -2.1252272 -1.3308434 -2.757935 1.1595097 3.5804043 -1.2316825 -1.5413547 -1.8637497 2.0678148 2.1756756 1.4700313 1.0541095 -2.3642135 2.4569416 0.33035645 2.9681945 -2.3529434 -3.8548727 -1.7766759 -0.061472118 -3.1064541 4.103104 3.6641216 0.7628212 1.3513472 2.2659044 -0.33371422 -4.7566104 2.8473063 3.3913145 1.8306463 2.5043793 -0.5360292 6.030182 0.5345611 0.5067226 -0.3435267 -1.4237511 3.4244277 4.976129 -4.697363 0.79628503 3.8642461 -0.35452157 1.1994412 0.6223217 1.0941474 -4.0296693 -1.903801 2.433 1.3325709 3.9638863 3.1661265 2.2262566 -0.3045122 -3.9724257 2.295041 -1.7061722 -2.320796 -0.24386194 -5.483728 4.1967106 2.251004 -4.4413743 1.4798261 0.47845238 1.9549972 1.5313209 0.19475465 0.7482116 -1.5965885 4.0156994 2.7136908 3.8038437 -1.9026568 2.3337712 0.5737737 -2.5812805 -0.7130984 0.6507345 -1.4047688 -3.9989073 1.0989074 1.7669182 0.828652 3.9595535 5.135554 1.9621717 -0.3885588 -4.020187 0.21283782 3.6870408 0.46437433 -0.9998379 -0.9154264 -5.744687 -1.9429789 2.6261177 4.9892697 -0.15385169 -0.45100352 2.536638 0.58385825 3.6985147 4.4814234 -0.72871417 -0.078544825 -0.82844144 -0.47161865 1.8688211 -0.93709517 -2.9529881 -1.23258 4.8382106 2.0434759 0.39152724 1.3061832 -2.8468168 3.0461476 -4.961311 -1.0242345 0.15383063 0.7421585 -2.5826554 -0.18378799 0.26315376 2.9550683 -1.1489234 -1.1705081 1.6077206 -0.16922721 2.8731067 -2.564019 -0.79853123 -0.42470133 3.2460692 -0.16543198 -1.1477032 -2.5363543 1.7932853 -2.6576142 -0.1364349 1.8786244 -0.59120417 -1.0053651 2.2513537 1.2653801 -0.36774206 0.66292757 0.2512254 2.001583 1.2910972 -3.0207684 1.3366586 -0.9148309 0.68772715 -2.0680928 0.32553557 -2.645868 -0.3228122 0.27306992 -0.28821176 0.33664817 1.646628 -2.035898 -1.7165527 2.7862906 4.4583745 1.9280407 2.3948183 -1.0613413 1.768261 -2.084904 -1.6445054 0.08013421 -1.1644164 -1.8488708 -2.9790204 -1.393314 1.0996869 -2.5033944 0.6733218 -1.6640297 -0.39364892 -0.32016623 5.7724314 -0.030823132 2.1175835 -1.7050759 0.49605054 -2.5569944 -1.1190475 0.92783684 2.790999 2.1311233	1-carboxylatovinyl carboxylatophosphonate(3-) is trianion of 1-carboxyvinyl carboxyphosphonate arising from deprotonation of the carboxy and phosphonate groups; major species at pH 7.3. It is a dicarboxylic acid dianion and an organophosphonate oxoanion. It is a conjugate base of a 1-carboxyvinyl carboxyphosphonate.
16213016	-3.1802335 7.656218 -3.2180462 -6.3949165 1.5141249 -8.2539625 -9.850179 2.1943474 -2.4328175 2.1284883 9.207992 -8.9589 2.7293367 8.185576 4.2185693 -1.8023427 -0.4543959 -0.35914966 -16.260193 6.649357 -7.6233425 -2.0487556 -1.029774 -10.712395 -5.2905307 -2.1487164 -1.2744551 13.049157 -4.377024 -6.282266 0.23301826 -1.0328068 3.425426 6.4613733 2.1759596 5.381608 1.994501 5.462997 1.8399981 -1.8312756 -2.8049908 5.4607635 -2.0199761 -6.2311435 -3.5446262 -7.6216893 9.058784 -5.856708 0.063563 6.7732387 10.478496 -0.08080195 5.3309407 3.470281 3.5493996 -1.7671235 -4.4479218 -4.527669 -6.8189235 -1.7358665 -2.803122 -2.3357522 -0.11766838 6.8989277 -2.646853 2.9241304 1.4772012 -1.8229598 0.9073353 5.311726 0.7354783 4.7393856 -5.577429 2.3181467 -6.181032 1.6029953 -10.178011 8.757584 6.9087167 9.566211 0.08986363 -4.1943235 1.0727329 0.16547988 -2.331112 -2.1899111 1.0992483 1.393617 14.088816 -3.079874 -5.8493 -8.750571 0.17614111 3.637516 2.0140903 1.0169472 3.5533724 -2.2244508 -4.208595 1.6867518 0.6229007 -2.6873848 -6.320569 -3.5536513 1.0262762 0.71770024 1.2550899 -6.7712636 -0.62531203 8.25524 -4.4194446 -5.553937 -9.318982 -2.603903 6.644377 -3.9063752 4.360688 4.4756556 1.863672 6.434391 4.6744576 -3.583549 -7.5196157 -3.0287364 9.767759 -10.523301 13.795819 9.012662 0.61526847 3.1101356 8.137809 -1.0365474 -11.814791 7.3907385 8.659962 4.9978642 -3.347231 -3.85775 7.6385036 6.2890162 -4.639973 -0.44234484 -2.5911806 4.5649033 13.856754 -14.346458 -3.131035 5.5129523 -10.297919 2.0694282 9.015287 -2.385086 -12.674246 2.512821 0.45443505 1.1856521 6.078218 4.212274 5.6417875 -8.975374 -4.3984375 -1.7313322 -7.9974737 -4.402013 6.3293176 -6.8128276 15.577149 7.8880777 -6.9095874 -1.0560038 2.2318397 0.92363364 8.188997 -1.1821964 3.1123834 -7.215066 9.057515 1.3647623 -7.012528 -3.4986658 6.209914 1.1207719 -5.5153913 -2.3913608 6.842604 1.8040459 -9.676507 5.304895 -1.740415 0.4387286 13.258772 0.98167956 -0.40816104 -3.7271304 -4.0734425 -4.927473 2.313918 -1.1728922 0.21831582 -1.7636709 0.26903725 -9.035653 3.5028281 5.6784525 1.0323284 2.104158 -1.5432956 -1.3102262 8.31933 4.809961 -5.097303 5.2325425 4.2545424 3.489017 5.384848 8.0755005 -4.3724008 6.5962405 0.95279694 -0.7340212 4.581576 -12.448692 -10.49444 -3.1685455 -12.803799 2.2169912 7.5335073 -4.592745 1.2747093 -1.5865502 2.726321 13.237867 0.543541 -7.3845677 -2.067753 2.7617705 0.8533197 0.95829874 -2.0352757 1.1160411 3.4815152 -5.0398026 0.7350804 -1.4374962 -0.3186599 -2.148017 5.923354 -1.0746815 -5.776389 2.8411882 0.5411047 5.707866 8.840139 -2.040498 -7.6919336 0.6952512 2.0672617 -6.6751842 1.5206559 -5.0719557 -1.9785057 -2.7978919 -7.198702 2.5934916 -5.0712385 -0.23041393 -5.60628 3.2295613 0.81148386 3.0813754 1.2769294 -4.5711226 2.8028822 9.625398 16.45712 -6.4685044 4.193962 3.2214594 1.96303 -0.040856354 -8.853254 -9.336578 -7.395794 7.974185 6.464308 -2.1341941 5.702247 -3.6577458 4.22404 -1.8984718 3.918787 3.0159461 8.57594 -6.91279 3.9442189 -6.730117 -0.71333355 3.780589 0.6201123 4.3924427	Propaquizafop is a quinoxaline derivative used as systemic herbicide for annual and perennial grasses. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a phenoxy herbicide. It is an aromatic ether, an organochlorine compound, a quinoxaline derivative, a carboxylic ester and an oxime O-ether.
51351693	-12.863423 24.782074 9.138587 -2.2447255 1.0358186 -71.14967 9.825376 -6.0873947 44.607506 14.416116 -3.956351 -14.616 -41.35059 33.574467 22.157032 -5.1977844 23.8981 -32.784397 -93.02087 41.028664 -24.468458 -60.022762 -38.35534 -12.826554 -35.43882 10.25186 4.0120544 23.940493 9.052133 -23.18821 10.596145 -5.7676783 7.4729013 32.209206 67.93039 -3.2043834 -18.66883 37.878933 2.9868116 -1.0653378 -40.84806 15.385845 -9.727103 0.1955254 -8.893823 -5.706824 -5.549032 21.849186 0.69039035 79.30926 25.367584 -12.627574 38.41527 -0.9004101 60.944603 5.229599 -17.82761 38.65767 -15.424279 -2.1743536 14.80934 -25.4035 1.7504265 22.317444 -22.96442 -0.07794472 16.41641 19.334316 -0.82610184 -30.626408 -0.57593966 14.150969 -45.02031 18.962395 0.8559653 -26.572895 -67.66724 42.29458 -0.12747777 14.00621 -42.961678 -22.663975 -18.006351 13.309888 21.362637 -10.635737 29.75783 3.5817404 27.240934 -13.862095 -9.399252 -0.57794505 -3.0231159 10.8964615 -9.795683 -15.968097 28.640696 11.336047 8.746671 -16.906393 37.850037 -10.142356 -47.440346 0.071483485 39.957115 18.658777 -5.980717 -0.98561966 1.1491579 18.636766 -30.070122 24.939898 14.0982275 -5.7568865 53.64236 -36.257343 -11.399236 20.612259 38.608894 25.75571 32.841244 14.045763 -36.25531 -14.5918045 23.990828 -76.484886 64.722664 26.352993 -51.571476 28.41529 -2.2184339 11.31188 -49.199768 63.698147 78.579315 17.909801 17.258696 -14.818928 52.17413 53.795612 -30.496258 -2.859793 8.952995 11.7346 74.701614 -21.325542 -28.47135 58.19635 -48.8457 5.825032 30.023617 16.716879 -33.246914 16.498032 -2.8265367 17.057777 67.23896 32.128414 69.59403 -20.490578 -66.5011 8.4501705 -28.737556 1.965871 19.456831 -7.1038427 101.31488 31.795187 -42.57496 -3.7474477 33.253025 46.231594 23.587257 -2.5816534 -12.751777 1.212258 38.937847 44.056335 -11.323602 -7.581954 -43.07121 7.8003154 -37.02573 -0.775187 0.2519848 -17.764141 6.12899 -25.9969 12.835018 -3.533205 21.339373 20.56415 11.339398 25.461449 8.863693 19.91817 5.6016793 1.3942931 8.917243 8.828367 5.4589853 -3.7244844 21.026505 53.03206 19.013924 -0.4494335 -11.078702 4.759417 -2.1544657 27.501722 7.066212 -12.624814 -29.026863 -16.203156 -21.031551 31.169313 -1.1751647 2.8295498 10.871608 -20.833618 -8.393351 -6.0891957 1.5534958 31.909441 -14.828316 -36.390312 -36.560055 10.433397 19.50055 16.219536 0.76568925 10.200912 12.208615 4.5334096 -10.787864 4.5656667 38.318806 -4.164757 -51.670994 -24.938448 -13.748553 -3.5964205 -5.0923076 -7.757514 31.493296 10.371852 9.466525 -26.878897 -7.7781796 -16.343897 13.58617 11.534516 -25.017738 27.71014 23.438515 32.816288 1.1643407 -52.25724 -20.79477 20.480225 -31.602991 -15.982668 4.9581637 -5.9188175 7.135745 -10.789373 24.072144 19.18989 37.968864 -5.0677137 4.382963 -5.8342285 4.0702963 1.9972305 53.40114 44.93028 -8.027679 -23.063581 25.345789 24.178942 -2.1720614 -13.007452 10.28045 7.168988 32.393764 -31.096985 -24.553411 -18.714418 45.914886 12.446861 12.539652 -23.769724 62.243084 -9.702585 11.310854 -53.891647 -10.5401535 -17.634401 25.88263 10.964253	Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap is a ten-membered glucosamine oligosaccharide comprising eight alpha-L-rhamnosyl residues (one at the reducing end) and two N-acetyl-beta-D-glucosaminyl residues in a linear sequence.
136227921	3.2747746 46.23311 -0.9058416 1.7808104 14.24382 -63.86355 -10.773707 30.466007 35.83562 13.402814 20.092905 -38.632404 -15.482413 50.944046 11.6801195 -10.582981 15.979997 -4.2950644 -80.985886 37.840885 -34.002434 -31.481304 -47.163754 -16.386658 -32.63971 0.58385706 -8.085877 28.551752 -3.1340468 -28.701717 5.947246 4.871442 13.541337 20.522642 49.810696 2.0171385 6.877964 25.836258 5.269206 -17.211006 -22.036766 15.302531 -11.296545 -12.798927 -30.58981 -1.2048675 12.314702 6.7996726 3.539863 22.67951 39.528095 -11.830286 21.75173 21.214428 32.406414 -14.7269 -9.033138 -10.285843 -29.348097 -18.679476 6.423238 -15.06543 16.405127 22.758814 -22.509214 2.3461406 6.268531 14.454648 9.070814 -0.25667232 3.846156 9.138872 -36.52587 13.017386 -4.2410493 1.7993759 -42.393894 36.109024 11.436228 19.611984 -12.201512 -25.257551 4.890443 16.35183 -5.629692 -1.1523808 36.898487 15.589537 27.671015 -29.171503 -11.13512 -11.800813 11.870157 0.5301024 -16.704494 -3.2310266 26.13647 -5.2187953 2.5527778 -5.4041452 10.022168 7.737372 -42.83827 -0.89630264 22.078108 -5.4041286 19.715921 -4.539087 6.189891 36.16595 -26.51554 -5.9697013 -9.642599 -8.692709 46.514015 -14.509488 -2.07426 1.1432151 42.18012 26.592297 36.885067 -3.3736749 -64.5786 -4.5748444 31.280993 -43.591583 66.5877 27.031414 -10.114927 38.83747 16.394945 10.325478 -43.331966 44.370995 76.48017 10.716698 28.574696 -3.042207 45.418915 50.24104 2.996842 -11.570934 13.390307 26.852581 67.05283 -19.293201 -15.605583 60.932606 -47.665047 5.1040025 44.509243 4.6942797 -66.69984 -2.0866756 -11.597397 15.429844 54.50007 35.84467 44.38355 -26.822975 -26.193943 -2.3349884 -59.878082 -11.525097 14.944547 -34.533257 88.26162 21.327854 -27.15529 -10.6423 18.008522 8.736666 39.668858 -22.48069 6.734233 -10.374879 35.092457 9.720535 15.452088 17.118519 -10.463597 1.6478562 -12.011633 -13.931192 31.932737 -16.072983 0.09646064 -13.05603 2.0976467 -21.715332 42.608868 6.8610573 7.0488377 -2.3873937 -13.27829 20.091969 -1.6353143 -18.123615 -13.390505 -1.9796121 -1.9990001 -25.81999 22.380875 34.13194 20.994173 17.600792 6.2673306 -21.58493 22.53835 29.846535 15.112965 9.736675 -9.121119 23.706585 -3.6575317 30.140484 4.7652884 20.047104 9.974475 -16.102148 -10.993057 -53.465893 -15.777764 8.159716 -24.550564 -32.21054 -16.539082 -15.946807 15.679609 -16.222097 -1.7605343 23.072052 1.6524547 4.2463303 -12.972179 -1.0639601 36.17079 -2.506486 -12.610461 -13.4288435 5.3434286 -23.908342 -19.831738 -6.185223 23.630749 -5.8453813 6.651494 -18.835299 -6.0873055 -9.513486 24.529854 20.63343 10.198011 4.578011 3.113998 31.386862 -5.6214848 -53.638966 -17.466003 -3.161215 -17.43475 -13.130093 -8.637071 9.047583 1.8925214 -13.48364 10.691331 8.968813 5.9575524 -0.028457552 8.22751 15.751083 17.001677 -11.858203 53.92409 20.11423 10.742659 -28.323183 0.59395933 9.719935 11.0124035 -26.7737 -14.3753805 4.193981 19.692774 -34.952595 -6.906349 -23.731997 18.098639 -11.192986 7.771223 -15.437785 44.645267 -17.624172 8.453549 -28.764141 -15.479458 2.8511925 4.5730224 14.014866	5'-IGCm(1)IUp-3' is a tRNA oligonucleotide comprised of a sequence of one inosine, one guanosine, one cytidine, one 1-methylinosine and one uridine residue connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus..
5315234	-1.9852837 6.8541393 -2.4517574 -5.388196 4.022211 -15.574529 -9.281659 4.1309156 -7.3904705 4.432556 13.162967 -13.321367 4.5231123 15.70579 11.927717 -0.027570551 6.3063755 1.0643518 -16.883167 8.076181 -6.1069126 -9.185129 1.1278194 -12.5974045 2.4728823 1.5088444 1.3745328 13.348381 -4.124362 -3.525022 -0.28108525 -4.054543 6.193884 5.646957 0.56827825 4.2805147 4.8581285 2.8272507 -0.31624177 -3.6178098 -5.26758 2.9422836 2.046763 -9.403739 2.8528888 -5.3436418 12.851549 -6.4881926 1.6189253 9.522212 10.303118 0.95424604 3.658157 3.4454632 -3.0470166 2.6838355 -12.588984 -5.5864453 -3.4792953 -1.3555901 -6.0860085 -1.4628195 -3.3566062 2.042548 0.98604226 -1.935951 0.7789915 0.9122764 -2.9999933 2.8445477 5.2927585 1.7824283 -0.41775885 2.45675 -3.4689462 -7.6122513 -12.219021 16.324726 13.269364 9.52483 5.703107 -5.7298017 0.42265242 -2.122404 -0.55048347 -2.9518228 -1.0045775 -6.401056 15.236508 -6.1013575 -0.34586513 -12.454977 -0.98108554 -0.39340353 0.98872197 0.061628893 2.233678 1.5213062 -12.313446 -0.08236526 1.2414086 -11.28997 -11.868897 -2.246706 9.581158 3.9104702 -1.4234492 -7.73241 5.432948 -2.1705577 -6.43472 -4.7663603 -4.165394 -4.1211386 12.5986805 -7.9482965 4.645385 -1.3388734 2.8898704 11.491956 5.6770372 -1.0453992 -6.9066963 -4.2843595 15.419199 -13.146524 6.5863733 11.516126 -4.6706944 2.6108785 3.9132168 1.1482868 -12.481182 -2.8699932 14.188624 9.347043 -2.9309084 -8.268503 4.543349 10.437848 -3.5394378 -0.06391674 -0.2392295 6.8208 17.371351 -12.319613 -2.3125217 0.99599695 -12.192191 2.490605 14.874996 -6.720478 -21.986095 4.356761 -4.886378 3.2828836 7.8811226 -0.33428442 -0.6125317 -14.413939 -3.46751 -0.27256358 -0.5027449 -5.400357 12.819526 -2.2342994 17.268011 7.018666 -4.0636616 -10.357301 -2.5641263 3.094164 11.728225 -2.811539 3.6262946 -3.4275908 6.2369695 -0.7228407 -7.321524 6.918837 8.238846 -1.9851419 -15.923734 -6.7839212 6.3514714 -2.4092772 -9.57899 0.029150426 -2.68523 2.4227648 9.438086 -3.0180972 0.84679323 0.9542396 -10.352822 -1.032442 9.375995 -3.5008297 -1.5076824 -1.934298 6.1419854 -15.317185 3.8515851 4.1750937 0.8542603 -2.6020374 -2.1707623 -5.7812047 10.226768 3.7019606 -0.9128789 10.819184 2.7529335 -3.4475427 6.5671916 2.6320007 -0.65208435 4.2292333 -1.7375263 -7.7362394 4.4970684 -14.655416 -11.738499 -4.02839 -9.701275 -1.6785204 8.046665 -4.549 0.3435108 -5.799489 8.108588 16.200779 6.4657907 -3.2558274 -7.349887 -1.5766705 -6.753095 2.4254158 0.18782935 -6.3110304 -0.30296364 -8.464656 -6.2833614 0.9113645 2.188331 -2.3772383 1.566182 -0.9729456 -4.8041873 3.211153 2.8338385 14.3937435 2.3788126 2.821962 -6.225474 -1.5209887 6.3682704 -8.038301 -2.2183483 -9.610265 -1.6424966 -8.541449 -9.77398 4.328199 -15.238558 -0.33256495 0.18764226 1.5018361 1.0481988 8.344259 3.1702185 -5.5481305 -0.9275942 15.482279 13.629537 -4.6269975 7.04045 11.075818 3.4901521 0.07625173 -14.695164 -10.5513315 -7.5789595 12.226047 9.068363 -7.807866 5.8607135 -1.5249089 11.602491 3.4185128 -0.56642944 1.1372974 10.47448 -1.3651575 3.3987803 -8.605012 6.4452634 -5.6247396 3.1949368 6.5460744	(2R,3S)-trans-epsilon-viniferin is a stilbenoid that is the (2R,3S)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2S,3R)-trans-epsilon-viniferin.
129626823	6.1440573 6.5803733 -2.994986 -2.7334647 -5.7503715 -7.754694 -4.3533926 0.6250945 3.0575156 8.093937 5.0137835 -6.5240993 -2.2408369 10.229521 -0.5167639 -0.406 10.406481 -2.2570179 -10.45478 5.9240212 -8.616947 -10.494474 -9.254637 -2.5444634 -8.182582 3.1754372 2.6288137 15.50643 -1.4703239 -7.0397415 -0.31541744 -0.6064149 -0.44269294 8.396962 11.424549 0.24106824 -2.1751127 5.063201 -7.4201083 2.0054274 -5.8942432 0.88910073 10.506965 -1.5894022 -4.3545623 -2.9284823 3.0942185 -0.67242956 -2.5333123 5.219762 6.786683 -3.9062233 6.7411966 0.688688 2.9877138 6.0684633 1.3445847 4.1238985 -1.9357482 -0.5502703 5.864515 -5.950895 -3.4474354 9.616134 -3.9720387 -2.8089223 4.373641 6.5394955 2.903245 -5.19167 -3.4938993 4.4795513 -7.1508055 -1.4730775 3.7406132 -6.129221 -4.5544114 8.860443 5.105074 5.8125443 -3.2639713 -4.2893 -1.6924785 8.123597 2.120996 -6.8928356 3.6284022 -2.201355 11.932274 -6.3503585 3.458093 -0.5805523 -3.4060254 1.8847404 -5.3287516 5.9706664 0.06800634 1.438908 -4.309127 -2.7748284 1.1809644 -8.759847 -10.089169 -0.6352105 5.977359 4.719173 -7.6341267 -7.645165 -5.5164537 8.8266735 -9.96515 1.2148763 3.842931 -0.44635484 7.629205 -5.6788282 0.3632909 -0.9782016 6.7608376 8.383128 5.782487 1.8386946 -5.856099 -3.7791555 7.641163 -12.146084 11.440341 5.610754 -5.022709 8.79924 6.2274103 0.7472518 -9.51814 2.3452492 10.986801 2.075849 6.8844275 4.6745586 9.908058 9.111212 -6.003922 0.2472453 0.50386643 6.811323 2.679212 -4.0581865 -7.3721366 6.451814 -4.664936 -0.070862226 -1.6491612 -2.2269943 -9.664377 1.0949628 3.4112678 -3.2946537 8.507447 3.9402635 6.729352 -3.8834717 -10.012469 2.7625844 -7.968425 -5.4801607 -10.257051 -4.7963095 10.0609 3.7860436 -7.8984923 -3.035052 -1.2190894 5.0900936 1.832154 2.2106066 -2.89041 -4.0482774 2.0080576 10.485955 -2.2981024 1.458097 -0.3783144 5.6159306 -7.9487734 0.56588787 4.7625346 0.13460901 -1.9996024 0.9448869 4.1443777 4.8224626 7.7258945 8.892798 5.2384224 -5.62233 0.10389981 3.8371034 7.672569 2.54043 2.2460146 3.1702008 1.7902303 -0.6689884 7.1907253 9.613265 4.9016523 5.0938983 4.0233703 -0.98026514 3.167758 6.0099745 1.0027273 -1.6607631 -5.3311043 -6.06861 2.0666733 2.4872518 0.11081338 -4.927349 -1.0541422 0.20602019 3.6409826 -6.9459043 -4.8359394 2.6749604 -3.1988034 -8.4303665 -3.4249356 1.1657921 -1.9971361 3.9926648 1.9123126 -0.088024534 3.0755117 -0.45874164 1.7734567 3.1401656 6.704568 0.028321058 -0.2587583 -7.769673 -4.573909 -2.5560868 -5.7064734 1.6577789 -3.2543092 -1.3795869 -0.05659594 5.5257063 -1.8391713 -6.017569 6.010429 1.8091656 -4.0639124 3.0249312 -0.67590857 6.830652 7.7854915 -4.6359444 -0.1698372 2.340574 -4.483008 -0.49643388 -4.080857 1.8633075 -5.2524033 -2.9800649 1.9374005 -2.8782692 6.197626 -1.7056705 -0.98229 -1.7974548 -0.8599533 8.595649 8.732719 -0.111107305 0.8351073 -2.100101 -3.4634538 -7.3827043 -10.598591 -4.20756 -0.25539133 0.47565678 3.4931588 -8.913797 -10.676386 -2.0796068 11.513815 3.7438836 4.7339907 -1.87413 14.557228 -0.6685341 -4.776689 -12.956255 2.6362355 -3.3287952 3.358424 5.5588837	7beta-hydroxy-3,12-dioxo-5beta-cholanate is a cholanic acid anion that is the conjugate base of 7beta-hydroxy-3,12-dioxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7beta-hydroxy-3,12-dioxo-5beta-cholanic acid.
57339297	-8.414318 38.76495 21.031733 -98.850075 12.118454 -83.11705 -7.4511385 51.540764 -38.356228 19.00949 38.82222 -46.873913 18.652784 -73.23825 -13.12129 -56.60053 -1.6622661 -3.4284422 -70.85346 53.11687 -80.89927 -80.076485 -41.281864 -90.200325 -25.815872 47.030388 81.05724 25.99331 -41.052914 -83.086716 0.65581226 -51.76619 -0.44609043 68.57678 26.167 55.423214 -0.15169625 77.92531 7.532229 104.57194 -39.716625 -18.349745 -19.93549 -2.9977508 -92.46524 -3.35908 -2.2548037 28.255642 -35.889343 71.75601 61.772762 35.943382 21.428778 45.931377 61.449894 -18.431215 57.347397 25.58605 -7.836288 -34.695755 4.657043 -19.82072 76.928185 24.0911 -43.35551 34.06105 50.01981 23.350016 3.319924 16.843388 6.309829 54.493782 -78.296005 13.829743 -41.00339 -5.2949195 -50.15359 -24.680037 5.7843475 52.36059 -83.99403 -66.29496 -47.04281 61.569656 61.690224 -36.41017 -5.018815 49.12785 51.24875 3.0033445 -6.478631 13.699585 -11.071316 70.0155 2.1316931 8.950202 22.430626 -17.379436 -35.646824 18.957884 33.03444 34.141792 -46.663883 -34.880054 5.175685 -44.042168 -32.68116 -8.447077 -9.859822 71.34381 -68.97455 -36.15675 -57.06557 20.134748 28.006403 -29.690475 11.38186 50.71539 -0.05287674 58.89714 43.831287 -20.714884 -40.309563 -9.5134115 43.89527 -72.43011 96.52697 88.458855 -3.6597657 55.485374 95.800804 13.291193 -50.490925 80.52716 68.070045 -29.588789 -28.43241 -17.821295 138.42847 6.7380733 -6.85231 -41.76093 31.674486 71.03005 82.569664 -102.39435 -8.013718 58.18788 -69.84072 -1.7161881 35.500935 -4.4185233 -28.134058 24.46133 -18.219048 -10.063051 86.66694 43.9732 79.951324 -43.756023 -108.243614 -6.0272417 -48.335392 -59.328365 37.706863 -73.09917 94.17773 35.40117 -69.50746 6.9790115 -33.013435 38.167892 31.319824 14.221299 -1.4841809 -32.10164 106.88782 102.73845 -99.85077 -110.70552 67.23676 -18.84548 -40.320976 55.457455 58.89377 31.359686 -20.41121 13.885604 27.871367 55.53491 76.05612 62.32118 11.39255 -35.5125 -34.416897 6.663682 41.795277 42.943714 17.926756 -21.354298 -50.985317 -41.543972 32.161884 59.102108 -30.067562 -31.55202 45.631046 50.742252 34.767296 51.359737 18.792685 6.016854 15.337367 -14.369202 30.883625 43.87932 -91.15547 -10.976835 28.689941 8.996844 15.619594 59.530846 -46.749886 33.649746 -75.07496 13.741895 -14.264708 43.42927 -70.2082 33.60728 -14.895245 8.342708 -98.79737 -48.00382 33.14181 29.683035 46.09964 0.78677917 -11.823991 19.143297 58.186275 9.685579 -10.50591 -16.47274 31.462086 -37.787327 -5.867862 -18.239248 -43.441486 36.77492 96.5479 35.87255 0.08234164 28.331825 -43.54126 -7.6414604 82.19941 -34.697594 24.106375 -23.559208 15.214685 -83.65135 -11.745148 0.5653821 15.142785 3.2728825 29.94532 61.391956 75.80175 -49.715565 -25.737074 16.029781 44.063805 45.69882 74.5916 -27.12025 -28.935541 -3.6349008 -25.383366 -3.324993 -47.50464 20.098194 1.3938053 16.759909 75.93258 -1.2073668 7.89978 20.339478 44.16477 -41.7945 118.97507 -38.4789 60.814003 -17.157284 -19.036278 -84.96497 18.290482 10.810392 60.358624 38.51768	Microcin B17 is a 43-membered microcin composed of Val, Gly, Ile, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Ser, Cys, Gly, Gly, Gln, Gly, Gly, Gly, Cys, Gly, Gly, Cys, Ser, Asn, Gly, Cys, Ser, Gly, Gly, Asn, Gly, Gly, Ser, Gly, Gly, Ser, Gly, Ser, His and Ile residues joined in sequence. It has a role as a DNA synthesis inhibitor. It derives from a mature microcin B18 zwitterion.
136351788	-3.1911771 4.0537615 -3.9919932 -3.7515311 -0.7560905 -12.203306 -5.8878746 3.5058048 -6.01954 5.8243675 6.9249277 -9.408285 1.3433012 2.0397494 1.7261744 -0.663066 2.1135364 0.31877303 -9.416368 5.9027987 -8.203595 -5.8996086 -3.0554698 -10.58331 1.171051 -0.4402811 1.3657937 8.097837 -5.1734967 -7.0806766 -2.714939 -5.1943502 4.398882 4.602243 0.44444767 4.8759475 0.56865174 2.1298912 -0.72576123 5.9886985 -4.865587 3.0439687 1.706303 -0.13486539 -2.3839648 -2.490847 8.642394 -4.0168166 -4.6740503 3.8623934 10.102614 1.6137381 3.962647 3.6636798 0.9885392 -1.1718177 -5.005076 -3.9207184 -4.5750346 0.5391491 0.048679605 -1.5495403 -0.108699724 0.20559268 -3.2485278 4.3340654 2.5605564 0.8354845 -1.8239136 4.0993443 2.4777718 4.8384247 -5.165152 0.069471754 -4.97924 -4.91427 -8.492851 4.156366 7.2932773 7.7351637 -1.6454117 -8.574549 -1.4289572 2.0572739 -0.018734038 -5.0953407 2.0925906 1.6787919 9.353769 -1.3856658 -2.3503494 -5.645232 -2.3590689 5.8709135 -3.3364377 3.3291023 1.4415672 -3.098932 -8.619106 -0.14775243 1.2255902 -4.1030965 -10.0808325 -5.068394 7.481056 -1.977184 -2.231923 -4.7318687 -0.95515144 5.4138775 -3.7045996 -5.227367 -6.777641 -0.7344787 9.323069 -5.690207 6.3586793 1.2136809 2.714953 5.518462 0.8396745 -4.0488043 -5.98946 -3.4171839 8.869384 -5.3457212 8.943835 10.636092 0.30543968 2.7372022 6.629278 2.7549953 -10.848769 5.756321 7.347144 1.5287486 -1.5753586 -5.6597652 5.353527 3.3284578 -1.623498 -2.0757167 0.65939945 6.585762 14.2855425 -6.3965178 -1.024488 6.24332 -6.1355033 0.9924659 7.791955 -4.393882 -11.273522 0.9556431 0.40651718 -1.0691756 7.852746 0.4962002 1.4148064 -6.451989 -6.0953107 -1.316504 -6.726905 -2.922547 5.710936 -8.252229 15.890427 5.829523 -6.8355412 -6.3409195 -2.5223765 0.31582022 9.667952 -0.45299682 2.7575932 -5.2192426 7.3926015 4.781731 -6.2083344 -1.8563737 9.183906 -0.88516295 -7.541973 -2.4783235 3.1904798 -1.6045232 -7.3122663 2.1404023 0.032340452 2.114395 11.183065 -1.0280551 1.9462065 -1.3547554 -10.340589 0.82048655 5.5361953 0.3359176 -1.0726029 -2.0826747 -3.4919455 -12.3297615 2.3911753 5.616153 1.480879 0.44713497 3.3608832 -2.2664883 7.5850325 4.001575 0.5371452 4.400829 3.2250013 3.187709 6.0204263 4.1473527 -5.9551535 0.5774702 -1.0656924 -3.2929003 4.7995214 -7.345915 -7.9096065 -3.6646533 -12.152504 1.2810999 6.3475556 -2.7811422 -4.364381 -0.6722832 1.4463656 8.9004135 -0.21430662 -1.6535236 -2.3784008 0.6734131 -3.7709227 -0.3121166 0.6953557 -1.5780944 3.3806324 -6.8632154 -3.4627151 -0.9892952 -0.2726254 -5.0349913 3.869908 1.5277851 -6.197262 4.0532165 6.5390663 9.534518 2.3996549 2.2743778 -8.335115 1.634487 4.8568697 -6.704586 1.9668661 -5.6213584 -0.65334624 -5.301838 -6.369979 0.12910758 -8.709762 -1.2575135 -2.1473842 5.040408 5.1475635 3.9155502 1.6802591 -2.9327466 1.5550512 11.144945 11.795963 -6.683758 2.9006274 3.5316703 -3.228478 -0.3105035 -11.057777 -7.9280534 -6.5084867 5.8449717 6.0135593 -5.1010056 4.3149567 0.7802746 5.723834 0.77218527 6.4649053 -1.3711343 8.260057 -5.357175 1.2397462 -7.5606794 1.8260398 0.9399237 4.4770074 4.833734	Nocardicin E(2-) is a monocarboxylic acid anion obtained by deprotonation of the carboxy and oxime OH groups of nocardicin E. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent. It is a conjugate base of a nocardicin E(1-).
443322	-0.93257487 5.8920045 0.64746946 -0.93167055 -0.8858616 -13.565304 -2.7652955 -0.9839355 7.216619 3.8199039 -1.877652 -4.0993366 -6.591226 7.733516 3.9373224 -0.9034343 5.890695 -4.8073606 -15.388978 9.08636 -4.733402 -11.331714 -8.795733 -4.6776314 -7.2305064 2.0078242 1.2653369 6.72261 0.8681281 -5.435833 1.9691027 -0.623802 1.7503353 7.376591 12.9086075 -0.13250883 -2.965341 7.7938027 -0.51441234 0.39106944 -9.189843 3.7241778 2.4766579 0.8696611 -0.97802895 -2.6496692 0.35276306 2.578258 -1.5277516 13.90301 6.998452 -3.2808974 6.676584 -0.18359315 8.935221 1.6635165 -2.9149392 5.5386786 -2.0509386 -0.32700902 2.5519652 -6.761719 -1.7027448 6.133892 -4.233537 -0.14739238 2.2330008 4.571779 -0.0031577959 -5.180231 -0.4086625 4.8708215 -6.644454 1.9615048 0.6015106 -6.337418 -11.556005 9.744705 0.6397182 4.1892104 -5.648401 -4.654034 -1.8767241 4.2643204 4.137363 -4.7584176 6.019962 -0.2632361 7.6746917 -3.9717562 -0.43187132 -0.32467818 -0.58395994 2.4495811 -2.5509398 -2.3183098 3.6372805 1.6736479 -1.3596938 -3.4204774 5.8737845 -3.7074163 -10.883644 -0.27748358 8.558818 3.4085407 -2.0414557 -1.9207962 -1.9063766 4.1204014 -4.5112457 3.4455552 3.371224 -1.6464036 10.663659 -8.363764 -1.2044773 3.7935927 8.026327 6.140113 5.865635 2.230062 -7.824978 -3.11861 5.642641 -14.039332 13.310979 4.927018 -9.11571 5.5236716 1.9935719 3.4634483 -9.775769 10.110863 15.957376 4.2683473 4.71241 -1.2955662 10.972084 10.8591385 -6.315499 -0.00010017748 1.4276814 2.5804546 12.914205 -4.793497 -5.986626 10.254447 -8.708317 2.2016954 5.0276136 1.3437275 -7.592141 2.6579843 1.1611062 2.1647308 12.913231 6.0147004 11.784655 -4.4030685 -13.221334 1.2975588 -4.7422647 -1.0050387 0.93261063 -3.4061513 19.294506 5.057655 -8.090007 -0.682726 3.6807222 6.2201195 6.4135613 -0.65326095 -2.7815568 -0.2839135 6.4696455 9.172146 -1.753528 0.7326568 -5.651308 2.0336442 -8.731445 -1.175009 1.7232956 -3.7205365 -0.225822 -4.236815 2.6151724 0.60449123 5.9803495 3.6166568 2.4408937 3.4282665 -0.08092935 3.5950592 3.566727 0.2509812 2.7451735 2.6843548 0.4789648 -1.4062678 3.4956396 10.483587 3.6064107 0.52214396 0.07876401 0.02432961 0.6668413 7.0898504 1.7905521 -0.9760015 -4.828067 -4.353017 -1.3542153 5.1439776 -1.806285 -0.5859656 2.2369752 -4.82429 -0.38021398 -3.2573247 -1.3701054 5.5841646 -2.8863258 -7.358965 -6.2523 1.7130817 2.197338 2.4723966 1.1917593 2.0227244 3.6514585 0.68586457 -0.85467815 1.0433729 6.2313595 0.9510029 -8.185957 -4.7700214 -3.801428 -3.3472385 -3.7185237 0.63516897 3.3215613 -0.7483152 1.6099013 -2.3783479 -2.6074004 -4.698221 4.516648 2.5020568 -4.653799 4.6826677 4.2129245 7.2363234 2.6689632 -10.360493 -3.1288013 2.3216155 -6.829473 -3.3172095 -0.14181188 -1.4219991 -2.55823 -3.6143441 4.224521 1.7555108 6.0597634 -0.18778275 -0.24839263 -1.1695819 -0.03162297 3.7667384 10.746483 5.7516913 -1.1340283 -3.7421498 1.8439888 1.431745 -3.6691215 -2.8170311 2.1707606 1.4985512 5.240286 -8.091284 -6.4899836 -3.4416804 9.181773 2.679443 1.8547459 -3.8852909 13.632819 -0.91302687 1.6274414 -11.937052 1.2378794 -4.63905 4.4967465 5.8232913	7-deoxyloganic acid is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by beta-D-glucosyloxy and methyl groups respectively (the 1S,4aS,7S,7aR-diatereomer). It has a role as a plant metabolite. It is a beta-D-glucoside, a cyclopentapyran, a monoterpene glycoside, a monosaccharide derivative, an iridoid monoterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 7-deoxyloganetic acid. It is a conjugate acid of a 7-deoxyloganate.
3014059	3.4026122 8.348789 -1.6803479 -4.501711 -0.06357111 -6.039812 -10.221257 0.3280025 -6.3388486 4.1959763 6.4544725 -3.6928153 0.576092 6.7440295 2.1032565 0.10085639 3.564086 0.3610474 -4.5449524 6.278742 -4.555668 0.7124951 -2.7403882 -5.754468 -2.0754979 -1.7924966 -2.2288094 10.896509 -1.974446 -4.518807 -1.0395125 -1.7985715 -0.9371892 2.3304648 2.2551224 1.0412002 1.8180947 3.641166 -1.0840249 -0.8646274 -6.070423 4.349282 6.5814157 -0.0066059697 -3.107142 -5.7450223 7.776284 -5.3535748 -1.4673657 1.0025799 7.3097305 -1.2826401 2.6059031 -1.7731729 -1.9858686 -0.102695614 -2.0734525 -0.456434 -5.1840816 1.199046 0.7181605 -1.8706663 -1.4591756 7.6991615 -0.11200619 4.903472 -3.3068488 -2.8523474 -0.18226251 2.3374918 -3.2748783 5.296655 -2.3073041 0.79753244 -0.40876937 -2.198233 -6.1513915 8.996544 4.6997237 7.1893644 0.98286283 -1.8168505 1.5435802 2.8825724 -3.102832 -5.313589 3.673881 -4.247081 13.396857 -1.7881432 -0.9277266 -8.154165 -2.387567 4.277745 -2.8335574 2.8236642 -1.1698899 -0.8367687 -6.3419027 -0.32700467 -0.9971208 -5.267481 -6.1935716 -2.1587644 1.4742194 3.4989414 -4.003022 -8.779433 -0.7989398 4.114913 -2.9912803 -3.5620787 -2.643011 -1.3823665 5.700027 -3.7505322 1.5851741 2.601429 1.5406005 3.627124 0.06684135 -0.5535111 -3.6515112 -2.4783797 9.774292 -10.486298 7.2134233 5.0104914 1.1822598 2.67335 4.5503488 -0.34692577 -9.019908 4.0949554 4.5487423 3.3679705 -1.0112994 -4.076681 -0.8050006 2.681031 -4.6008396 1.8497381 0.8904496 1.981234 9.474139 -5.7685347 -0.69868493 3.759882 -5.6079264 2.6704416 6.4256525 -7.028993 -9.333032 1.1733993 1.3524082 -0.1639972 0.712663 0.8738871 3.5902987 -7.3565254 -3.7007856 -0.31908727 -6.3634205 -3.5113416 -1.9670913 -1.9764571 12.479342 4.3278737 -3.3178737 -2.981583 -0.042899746 -0.99971145 5.636636 3.5739763 2.1315 -3.1079936 3.2614787 2.7186666 -8.374644 -0.59743106 5.9355154 4.3755593 -6.1366653 -2.7350063 3.8475688 1.8575883 -7.2667975 2.7777307 -1.5636473 2.0944846 9.344725 1.0541763 1.824672 -4.2443047 -4.9509425 -4.0413427 5.2659893 1.640408 -0.21117696 2.7811255 2.2210631 -8.957831 5.099082 6.2464275 4.6902094 2.0458596 2.1891258 -0.53629225 5.4670286 7.280834 -1.0029674 2.2287722 -1.0678412 0.8625872 2.1310992 3.2517667 -3.0985043 -0.44182983 0.043284334 -1.992322 5.621389 -7.0816064 -5.5279374 -4.2630677 -7.222454 -2.816282 4.641876 -1.7427738 0.4743194 1.3963852 4.991665 8.382842 4.9560337 -2.1701746 0.08937014 3.3819504 -2.402479 1.267682 -1.1582787 -1.5934751 -1.9905413 -6.2469687 -3.5054562 0.109424576 -4.593602 -2.2531078 3.088484 1.5078692 -6.103729 0.31721833 0.23443842 9.230996 4.0947876 -3.7906108 -3.575161 3.7541087 5.5143046 -5.037837 0.902413 -4.2607374 -4.0486383 0.45082206 -4.8741946 -0.18506026 -5.815677 -3.3922043 -5.310372 0.30048138 3.476627 4.6146307 0.9943139 -4.4315476 2.3139505 9.761939 10.989959 -7.490068 0.018603653 1.3441114 -2.679313 -4.152188 -10.583007 -8.793592 -7.807179 6.2922244 2.1109426 -3.0218346 4.656375 -3.658177 3.5197992 -1.344234 3.344778 1.4794033 8.785573 -2.5766723 2.8110502 -9.336828 -0.31594336 -0.19581282 0.17348552 5.496773	4-DAMP methiodide is a quaternary ammonium salt obtained by combining equimolar amounts of 4-diphenylacetoxy-N-methylpiperidine and iodomethane. It has a role as a muscarinic antagonist and a cholinergic antagonist. It is a quaternary ammonium salt and an iodide salt. It contains a 4-DAMP(1+).
22718900	2.2892623 2.271389 1.9795377 -8.3245 2.0525885 -3.8851466 -2.245819 5.7189627 -6.106492 3.5564947 4.6072044 -10.390365 0.63260293 -2.2483175 -2.2016003 -4.4476514 -3.278296 4.5905805 -8.084951 -0.987033 -6.5185413 -3.334944 -0.4716301 -13.98973 -2.773026 8.175599 0.31895956 9.448757 -6.145244 -4.6780167 1.8357891 -5.152395 -1.9606217 5.548799 7.7340484 5.618349 -6.6919174 14.062645 -3.36315 6.934361 -2.1467617 -10.423106 -0.72266895 -1.8794897 -10.115232 -0.7076615 -2.9792533 3.9685843 0.3895228 8.039667 6.004242 3.2884572 5.175531 5.396215 3.8947575 -8.02273 2.0662792 -1.1904525 0.99375665 -3.422822 -3.1681564 -11.699129 1.7234519 13.510656 6.9179044 0.40358585 -0.91410166 -1.0051755 1.9752415 -2.469889 -1.4917748 -2.541768 -4.3868103 6.0381346 -2.1426597 0.068413 -0.03223887 7.216997 1.043737 1.0000451 -7.11293 -0.49961552 0.24811777 6.8667984 2.6279051 -0.5139371 4.5057635 2.1987987 13.543634 -5.5645847 2.5227065 6.790136 5.555998 -2.4962804 1.2025356 -0.46454802 0.3167019 1.0599092 4.6194983 8.875192 5.101159 5.4966674 -5.140461 -0.21660827 -8.77112 5.8617897 1.9876542 3.5754948 3.6098366 9.243134 -4.9916143 5.7135334 -8.216092 -1.9917555 1.7245291 -1.6880624 -1.0036409 4.4090757 5.8902755 10.967416 11.925283 5.1812553 -8.368704 0.6114133 3.091307 -14.154149 6.9815326 10.533984 1.2677602 4.740153 12.656829 -8.18964 -4.5668726 4.313407 6.020204 -2.6292188 5.1454654 3.4445496 13.802103 -1.9181088 -8.665928 1.9695514 0.051833525 4.642133 10.458538 -15.273427 -5.948803 10.817788 -8.150458 2.0153325 3.0743322 -0.9732144 -6.9535313 4.0453863 -5.316773 3.194858 5.852175 10.6561575 14.492217 0.14691852 -8.855815 1.796019 -6.316513 -8.424942 7.147307 2.3903112 5.9509583 10.052712 -4.15696 7.0610585 3.845683 9.497969 -2.3491707 0.88659596 -3.72656 -1.9344269 13.31005 5.808816 -14.082182 -15.158242 1.0643362 1.5205761 -4.47036 1.4526076 7.5303955 4.711766 -1.57891 1.2016807 5.694536 9.911739 2.1598892 13.228318 -4.4764476 -0.31623387 -0.29565668 1.5648859 0.14515856 7.002139 5.6817703 2.3206294 -6.471207 -1.0562946 4.343321 4.8355436 1.7012396 -8.969247 0.93617266 -0.17760412 0.10309324 0.50287527 -4.0798335 -1.5541537 4.7383766 -9.570941 -0.6791613 -1.2481709 -7.2294793 -0.8829126 8.343869 -4.3250875 -3.9943712 4.6451044 -5.4245005 4.740708 -18.8978 2.0159218 -5.5646977 0.6066632 -6.4107547 8.387162 -0.5367534 1.5335739 -5.707184 -4.228213 1.4579961 0.19884321 11.320935 0.8474934 -3.6125607 1.8103564 -2.2534587 -3.3041425 4.3778462 -2.859127 3.8903303 5.0079904 2.599044 -3.5862687 -4.717822 6.8715777 5.6993413 -1.5318425 -0.704803 2.5370517 1.2556436 -3.730062 4.980374 -7.6184697 -7.589571 -3.696857 0.75760627 -5.2684374 -0.84376335 -3.8876982 6.7196784 0.23403987 1.7848363 -6.817426 8.122482 -2.450391 -5.1916146 -5.3490963 0.69138074 1.633828 1.5436068 10.6051035 -3.5164618 -3.918738 7.938304 -5.051382 -6.146188 -1.3806648 -3.3104842 -2.196325 9.371963 3.471475 0.7572221 -0.12574814 6.630617 6.4191494 8.076501 3.4156196 5.5915446 -0.66281366 2.6993852 -8.720695 5.878338 -0.41581884 3.8934252 5.864063	20-methyldocosan-1-ol is a long-chain primary fatty alcohol that is docosan-1-ol substituted by a methyl group at position 20. It derives from a docosan-1-ol.
9548626	-2.3434916 0.9490756 2.2701013 1.2767087 -1.4569967 -12.659227 1.2404989 -0.18571734 4.7389627 7.6742463 1.3152735 -5.651917 -3.0252492 5.7063475 5.5936937 -2.7601995 5.6600494 -5.344674 -17.504114 7.97567 -6.591393 -8.095623 -4.6672287 -7.3621507 -5.829232 0.91463 1.2728684 7.7465396 -5.4527845 -5.1543455 -2.6877367 -0.48536256 1.2676008 9.52631 9.0768 3.4321516 -3.6676617 8.158501 0.43454245 2.355155 -5.455115 0.4724004 0.8306048 4.508314 -5.0594864 -0.67097384 4.2603564 0.93329465 -2.2316487 13.122337 4.9351597 1.0690631 9.339418 2.273694 8.702473 3.8368564 -4.7762527 4.891981 -1.4877555 -3.589455 4.389032 -9.519603 1.694316 6.370816 -4.375641 -0.5608659 1.7444679 1.8992782 -0.7032712 -2.1376991 1.8663448 1.9838243 -6.248117 2.931383 -0.5833845 -4.2413945 -10.72822 7.3730326 1.4433771 3.2855363 -2.6737778 -3.2763908 -1.2869905 4.8936844 1.7470626 -1.6176778 3.7133846 3.930905 6.2175064 -1.1406366 -0.7219531 -0.23048651 -0.7858085 3.7613332 1.0440687 -1.5883113 7.3069167 1.018769 0.8032525 0.59981436 1.5186783 3.2365732 -7.3252063 1.7624351 4.1699934 1.6027083 -1.8865798 3.2860117 3.32996 5.688355 -9.123168 2.525913 -1.3303561 -4.7554264 4.290832 -2.9156451 -1.4280335 3.870706 4.5563164 7.8951783 6.7412395 1.7169466 -6.633918 -5.586759 4.3935585 -10.112803 10.927662 4.573671 -5.2759647 9.040451 2.9340355 -0.13178538 -5.805968 9.96407 8.926167 0.34130758 3.9657502 -1.053233 9.458664 6.1795607 -9.632202 0.49642107 2.800593 3.0126905 17.4377 -5.471823 -6.694171 9.43705 -8.052913 2.4669144 5.44349 -3.4920464 -4.9264646 2.565749 -0.33282977 4.8278127 7.21643 5.6246376 12.975932 -1.7217234 -10.476185 1.9279597 -7.5033045 -0.35296312 1.9018683 -0.87163025 17.512913 6.7809334 -6.4660506 -1.0723382 6.6390038 9.586722 5.0372868 0.4723649 -1.5651498 1.1830631 12.501825 11.318046 -3.4989853 -2.6832492 -2.655475 2.9826868 -4.8559117 0.10385021 2.0680876 -0.007351786 -0.11700306 -3.6122036 3.3408296 0.58871686 6.588226 5.541408 3.1415622 3.588528 1.0962284 5.2781396 2.6354797 0.60057575 1.668704 -0.009577885 -2.4851198 -5.969669 6.7108006 8.025744 1.5988566 -0.21322183 -1.6327932 -1.0301579 2.7708273 4.876458 0.34946296 0.49647352 -2.8752377 -1.0455806 -0.6917698 7.3715434 -3.5563061 0.9590888 3.3448274 -4.65508 -3.1292367 -1.8696479 -1.6666543 5.718064 -7.5329604 -7.0089197 -4.6985283 4.0198455 3.926454 2.6714482 4.0571036 4.854472 1.732949 1.819905 -2.555009 0.67973715 7.9964657 -0.54717594 -9.795884 -4.771162 -0.16302384 -2.620464 1.4621763 -1.6673506 3.0819824 2.8225098 4.2435493 -7.4277782 -3.8238273 -0.10414887 2.6115563 6.5909667 -0.9207628 3.4940875 0.78723747 3.195756 1.5400869 -9.756218 -4.569464 1.6662633 -1.8340373 -3.0286715 -0.8713256 -2.8430448 0.04967919 -4.667018 5.6502748 3.4757147 7.088991 2.5232975 -0.5413521 -2.868283 0.9649334 7.286986 11.485924 4.16299 -1.2821118 -3.0145097 4.4385333 -1.4067634 -5.4036584 -2.5801163 -4.1926208 1.2960606 10.350098 -7.0092688 0.16283967 -3.101691 10.849715 6.091659 8.830977 -3.8582647 12.600097 -3.0106592 1.1534016 -9.146243 -0.55218095 2.6020713 9.266286 2.3062825	Glucocleomin is a hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocleomin(1-).
3081085	4.6571097 6.452413 -4.3564334 -3.7749844 -5.5721154 -9.575041 -4.912897 0.54451984 0.8930103 9.40516 6.491245 -10.705823 -1.3553013 11.058994 1.9650197 0.85997283 7.9608803 -2.9171069 -11.201331 7.05656 -10.275441 -10.536964 -9.848591 -3.861606 -9.753252 3.7766206 1.1035074 17.213827 -2.1042867 -7.4766726 0.69620705 0.9090002 -1.5316367 8.335424 11.763513 2.660004 -3.2291813 5.185499 -6.727012 3.0595026 -5.9015045 0.6656489 10.031764 -1.9511918 -4.075052 -3.9521313 3.3607516 -1.0853028 -2.5104125 7.516369 6.720507 -3.200592 5.5053277 -0.090228766 3.9746652 4.8152595 1.5733576 5.779619 -0.7806968 -1.0102895 4.605348 -9.527492 -2.4060762 11.048187 -3.9199257 -0.39530113 4.2419114 5.862951 2.18854 -4.071364 -3.522929 3.8057773 -7.760959 -0.39493763 3.9809542 -6.579732 -4.2756686 10.793719 4.5481825 5.8752136 -4.2669525 -2.4318461 -1.4917811 9.501444 3.3259377 -8.958676 5.223437 -2.8476067 16.096964 -5.71093 3.7243016 -1.8885146 -2.4942596 2.1069493 -3.6032596 7.26469 -1.2229761 1.319688 -4.7878942 -1.25804 0.78808576 -8.471728 -10.6024065 -0.64950264 4.379296 3.9566214 -8.621218 -6.759127 -6.354271 9.274798 -10.374046 1.0300645 2.107046 -0.41169629 6.462794 -6.118682 -1.0326128 1.0138118 6.842291 9.671849 5.0937457 3.9159803 -5.779026 -3.0821726 7.206758 -12.2995205 12.367837 8.065952 -6.210128 8.0209055 8.103788 1.7312223 -10.843648 1.6063745 10.05726 2.4627712 5.7123747 5.1943407 12.088576 6.876071 -8.077985 1.8757317 0.5639385 6.729234 2.8750079 -7.9904337 -7.50593 5.4165306 -5.1109056 0.389023 -3.188719 -4.50089 -9.651153 3.4172933 4.6210284 -2.8632648 8.365288 5.4451604 7.5472007 -3.06832 -7.642446 3.4112852 -7.6553745 -6.3802733 -11.056849 -3.8577566 10.205216 2.9798057 -6.7456946 -2.631736 -1.2945156 6.117865 1.552709 2.985345 -3.1087043 -5.328075 3.5963733 11.409827 -6.246445 -1.1882327 -0.8004806 6.3095503 -9.84038 -0.50698334 6.7802153 2.0678654 -2.8595755 1.076774 4.235933 6.0489078 8.822536 9.510824 6.1819587 -7.7689624 0.99771154 1.9617349 8.341035 1.8981279 2.752836 2.8735585 1.4482203 -0.59556484 7.3566976 8.345404 4.5265183 5.0740128 4.453179 -1.4959671 3.2646549 6.2364445 0.12874186 -1.6082932 -4.9650826 -6.360724 2.2264624 2.7505183 -0.55504465 -3.9655676 0.95619 -0.2236895 3.7418816 -5.5658555 -5.6206627 2.1977372 -3.8765996 -7.188747 -4.669351 2.4347956 -2.2169595 6.3514404 1.6176195 0.75212157 3.2947347 -2.7610433 3.5944204 2.8263814 5.796 0.04084887 -0.67109984 -8.955049 -7.2883654 -1.3485993 -4.0997043 2.8414774 -4.5660443 -1.2575395 -0.7119111 3.767882 -3.703805 -5.2541423 5.826279 1.9117846 -3.3798356 4.1766877 -1.2487047 6.4061723 6.693471 -3.7575564 0.7621124 3.8466444 -6.0751557 0.47933376 -4.867144 1.4581565 -4.4755955 -2.5001915 3.5864925 -2.7407465 5.7684646 -2.0872922 -1.8380519 -2.9191442 -3.689348 8.221213 9.778903 -0.77498776 -1.1678683 -1.9428524 -1.0826772 -8.697133 -11.367034 -3.3505094 0.9640895 1.9018574 3.9532957 -7.6310883 -10.997082 -1.7793015 10.433262 4.3154426 3.9373076 -0.92226326 13.318384 -1.8710178 -5.098366 -13.4146805 2.2197776 -3.4446821 2.3272097 5.597902	7alpha-hydroxy-3-oxo-4-cholestenoic acid is a cholestanoid that is cholest-4-en-26-oic acid substituted by an alpha-hydroxy group at position 7 and an oxo group at position 3. It is an intermediate metabolite in the bile acid synthesis. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a cholestanoid, a steroid acid and a monocarboxylic acid. It is a conjugate acid of a 7alpha-hydroxy-3-oxo-4-cholestenoate.
132282117	5.7341423 21.759762 4.9260073 -6.1219583 6.5200863 -29.784977 -2.2769728 15.084317 10.265775 14.443133 13.756512 -13.840699 -4.453378 11.587956 7.1705666 -6.5685315 11.143056 -3.139307 -41.132298 18.493322 -21.411236 -25.039879 -22.76379 -17.474758 -19.447233 7.559762 4.961283 21.100693 -6.3683004 -15.96857 -0.0069870204 -0.83572125 4.646641 18.302761 24.572319 8.209932 2.9526012 22.729803 -0.54777545 2.9044557 -17.093025 3.2620418 -3.9665062 -7.367606 -19.668434 -0.510779 7.8913646 0.87151855 -2.1985848 16.284817 21.984503 -2.8680778 14.93376 10.001438 22.535952 -3.4569497 1.371612 2.486856 -8.882366 -12.706674 5.2058177 -13.389715 11.626526 19.046677 -7.941367 -2.264312 7.240073 3.8130817 6.272592 1.4293987 1.2902348 10.822639 -25.106413 11.247336 -0.0026634946 0.42225838 -24.758598 13.392329 5.861025 8.756046 -12.805089 -12.845019 -1.6388218 9.851699 4.445018 -4.877365 13.834682 6.7959056 18.994114 -11.989497 -5.5512705 -1.7086293 7.968019 5.3485084 -7.69337 -1.5115912 17.035038 -3.8924606 6.0089235 0.27380234 13.08033 7.5532084 -15.513356 -3.7555773 2.7932148 -0.9946773 -0.69192713 -2.362022 6.859297 24.936201 -20.718475 -4.1336493 -10.9161625 -2.181004 18.957071 -5.911669 -3.4888902 3.9340644 15.468618 15.068872 19.283007 -0.7587879 -28.78173 -2.810113 13.061679 -28.821917 34.470608 16.757397 -9.277134 23.419195 12.919777 1.8292928 -23.855135 25.45057 34.043053 2.6025653 9.285986 0.2565875 31.945385 22.512379 -3.6141167 -5.4273 3.8999958 18.423822 32.957455 -24.749077 -10.071958 31.917253 -27.995102 5.5262713 19.313997 2.768196 -26.172346 4.0893087 -8.68365 8.189775 26.58722 23.766037 30.172306 -15.337729 -21.8369 1.1191492 -25.161049 -9.878957 8.757108 -12.495875 38.793255 15.273476 -20.272396 -2.388115 9.777518 15.566749 15.025257 -6.9904356 0.6056753 -6.4876714 29.651567 14.104904 -3.2026596 -4.2310586 -0.012076929 -2.7379873 -11.679966 -1.226923 16.640171 1.0931288 -2.5626564 -6.871397 2.6164196 -1.9586098 19.154827 14.284225 5.4772334 -4.538346 -4.784557 9.812022 4.189831 -2.39396 -1.8262587 -1.1438701 -9.191624 -10.538165 15.195704 20.746168 4.908999 2.95404 1.254605 -3.4722314 10.83375 16.165041 6.044603 3.183785 -2.8949914 1.1593359 0.37033746 16.020851 -6.0371 7.141434 12.8594475 -2.8025658 -3.8935468 -7.57604 -9.070648 11.411369 -18.167751 -12.515799 -9.44718 3.8702037 2.8832035 -2.2804945 1.2812902 12.8949375 -6.61231 -5.5017967 -2.1933467 2.6529927 22.123304 -3.8782477 -8.55726 -8.432211 5.4903955 0.32871512 -2.994435 -4.6681604 14.976229 -2.8244288 1.6487862 -10.0385685 -4.2097034 -3.510829 16.909142 9.672849 3.252726 2.1513472 -1.0312067 10.651354 6.2015676 -25.056704 -6.8404555 -2.0617626 -6.3867984 -12.042977 -4.507833 -2.961494 7.2509165 -5.382341 10.819668 3.3126016 11.325395 -7.7163334 -0.65178066 6.8645177 14.666328 -2.5819142 27.24996 9.577293 -4.5468006 -16.51901 -0.16028939 4.0946546 1.2499579 -7.4120197 -6.1251545 0.6113165 13.677323 -14.356207 -1.9884305 -8.816569 13.680951 -5.519196 14.924326 -7.5872316 21.258846 -6.8453608 3.5197515 -23.041792 -2.134162 7.0175176 8.855482 9.892685	Bkos#9-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of bkos#9. It derives from a bkos#9. It is a conjugate acid of a bkos#9-CoA(4-).
16126803	-2.4615738 7.7577977 0.4272595 -1.7872291 0.64300203 -15.416604 -5.8840237 3.094998 2.9224553 2.8667984 4.9371896 -7.6257687 -5.843688 11.788714 6.605755 -3.2477138 5.7862606 -3.5539913 -18.415392 8.911448 -6.342971 -7.748302 -5.028769 -6.414178 -2.604769 -0.6651978 -1.3163812 7.269786 -0.41361135 -5.2663956 -0.9666104 -0.6929854 4.824978 4.3421807 7.4700065 3.9224913 0.15160802 5.58635 1.8880649 -0.88515025 -6.297403 3.853522 -0.006166637 -4.064107 -1.2195172 -1.654718 6.5134687 -0.6123575 0.17407036 11.4750805 8.458733 -0.7241462 5.967631 3.3300848 2.974173 -0.2952085 -4.5832686 -1.7608423 -5.929797 -0.7436161 0.5658257 -3.0575707 -1.2146144 2.929849 -3.1281235 2.6448917 -0.28351438 2.6011434 -2.5607915 -0.28091028 0.66990066 2.6249335 -4.7564583 2.9637249 -0.8501832 -4.876997 -9.94665 13.199873 3.9592445 7.3157887 -1.2090223 -6.8004484 -0.063091226 1.0228949 0.1022791 -1.109066 5.445972 -2.0094657 9.767412 -4.0543094 -1.2238055 -8.267487 -0.6649541 0.9697466 1.1023141 -2.0952613 2.738358 1.36187 -5.4924235 -1.1567049 0.313421 -4.5886106 -9.654303 -2.4439955 7.8764715 3.7096288 1.4782636 -2.8254 3.6524327 0.4228994 -5.2500286 -0.39428592 -1.9995829 -2.7292268 12.353113 -8.239259 0.13545367 2.2423522 6.2300014 9.2574625 6.403672 1.2896348 -9.997418 -3.124558 9.987781 -13.687388 8.856648 7.2638397 -7.2058935 3.569544 4.4434433 2.9070077 -10.596406 8.075508 16.225304 5.9904075 -0.14802083 -7.6906013 4.8422136 11.181919 -5.585223 -0.725212 0.99085796 7.205897 19.435102 -6.903539 -3.660739 6.8572845 -9.994998 1.343566 13.826997 -4.1087713 -15.67422 3.672027 -3.6184132 3.3048608 10.129321 3.0609424 8.697873 -10.337994 -7.7850785 0.47549155 -6.4846754 -3.8730297 9.901194 -2.4269 21.236298 6.47302 -5.3492765 -3.1780982 3.3699815 4.2188077 9.468969 -3.0904613 1.5819286 -1.7956921 9.005881 3.3148603 -6.4391966 0.276041 1.4666554 0.09278366 -10.021812 -1.9177303 3.3374763 -1.3069398 -4.655067 -0.073652506 -0.8982315 -1.8060207 9.2072315 -0.66530627 0.31871292 1.4096007 -5.665781 0.9719433 4.1509676 0.7191059 -1.8658936 -0.76037693 1.2960364 -9.503739 3.5134363 7.803149 2.7809124 0.3208732 -1.4639323 -2.013165 4.9110727 5.2126365 -0.9743747 5.6666126 -2.434506 0.24811932 2.417967 4.8910785 -2.9263854 3.8353589 0.20660907 -6.907474 0.4436166 -9.161814 -5.0729136 -0.283229 -7.136635 -4.2438855 4.483967 -1.716987 4.8596354 -2.462218 2.5651715 9.196067 4.964035 -0.09946722 -5.316352 -1.8075718 2.1743534 -0.02102562 -5.6355767 -3.819927 -1.6900768 -7.540361 -5.4600663 -0.4282217 3.8069286 -1.0707753 4.459889 -3.4991431 -6.0087714 1.2832428 1.865868 6.9609585 1.769601 0.19944884 -0.41224182 3.9143794 4.014487 -10.585724 -1.4256335 -5.654398 -5.0320067 -5.144396 -3.984294 4.6506 -5.714725 -3.3373587 0.38640028 1.8252014 3.7509274 4.7813387 4.5820885 -1.8445584 1.0047613 9.143389 16.250126 4.570843 3.4617517 2.006703 3.246989 0.73571813 -6.717309 -9.010711 -4.5284076 6.592004 6.7214174 -6.2644753 2.1242805 -2.2511241 10.471904 2.6739008 2.2682855 -0.5853779 13.456718 -2.8118858 4.9165387 -8.859425 0.73872906 -1.4245183 3.5920773 5.830473	Flavonol 3-O-D-galactoside is a glycosyloxyflavone that is flavonol substituted by a beta-D-galactopyranosyl moiety at position 3 vis a glycosidic linkage. It is a D-galactoside, a monosaccharide derivative and a glycosyloxyflavone. It derives from a flavonol.
90659781	10.487525 23.614737 3.4535873 -9.755559 4.303555 -27.373367 -8.568063 16.475256 5.2328434 17.154198 21.563932 -20.35262 -1.5542501 18.357014 7.59772 -11.158319 11.230912 -1.7640129 -37.89125 16.273203 -26.519857 -24.133467 -21.978184 -18.274965 -20.099403 9.346184 4.7231846 27.92412 -8.88412 -19.085629 -0.7131308 -1.549826 2.4128716 19.661137 23.544899 9.749009 3.690089 19.875809 -4.498524 5.3104086 -16.58277 1.0095378 3.8844433 -11.2018385 -18.277924 -0.7209807 13.913326 -2.962016 -4.1397576 11.276818 26.157778 -2.9067464 15.402591 10.37675 17.394033 -1.2247036 2.4464636 -2.6324592 -11.353068 -11.079279 6.504194 -14.580448 7.0720873 15.866064 -5.2641683 -2.0361896 9.428346 6.4984217 5.7850337 0.31983185 -1.5078163 9.81779 -21.315954 4.3094907 0.44941294 -2.5952382 -21.602055 14.070865 11.760185 11.1959915 -8.37049 -13.427219 -1.4763521 9.890521 3.223721 -6.2431974 15.035185 5.348776 24.216547 -13.342916 -3.1049237 -3.2480493 3.7230895 3.6034973 -9.809956 5.3008 13.829491 0.6273793 -0.37758452 1.7452116 8.041902 -0.08925903 -17.264334 -1.8765714 3.4302552 -2.2166307 -3.6664965 -8.990488 5.148424 25.037544 -23.352764 -6.6895714 -10.744956 -3.3353205 21.421623 -4.2631245 0.3901562 -1.3908167 16.199207 18.478489 20.796156 -1.234379 -28.687048 -3.8228295 17.439825 -30.31466 34.524246 19.134874 -3.8180692 24.388033 16.967943 1.6066958 -24.930645 17.411222 30.85686 5.5470233 11.052095 1.6184537 31.278263 22.04355 -4.5658007 -6.802234 1.9258728 20.270252 29.312609 -26.23119 -7.1858435 27.93232 -25.249828 2.965326 15.502811 -1.238009 -30.971846 1.9761622 -4.4189506 3.3007302 22.217926 21.080359 23.050016 -16.220528 -16.28236 3.6963348 -24.576836 -14.882758 5.3755865 -15.427936 33.01415 13.438116 -20.568892 -3.8667917 4.178619 13.377174 14.689577 -6.9061766 0.5136659 -11.09757 23.193792 15.353313 -1.1323633 -4.273518 4.3616443 2.5502884 -12.889839 -4.2191415 15.404985 -0.21699198 -5.6935287 -0.9297451 4.760155 2.3866267 19.679575 15.548821 5.079158 -6.853291 -9.697957 4.4151554 5.910271 -4.367812 -2.8375287 -1.2691498 -7.287973 -14.433201 14.8019495 21.630537 3.823808 7.4461184 4.4437995 -3.8988893 16.74948 16.719282 2.9980016 4.0450687 -1.9982636 2.018626 1.0881634 11.587678 -4.5185666 6.3386517 10.823232 -1.6169654 1.2210473 -14.700034 -14.139908 7.1057124 -18.856539 -14.664912 -2.6351063 -0.99131554 -0.36294812 -2.8040304 0.098807946 16.478312 -2.9382458 -8.510136 1.6771892 3.2595613 19.038244 -4.2522073 -0.019430682 -9.256454 5.443205 -3.2000847 -5.8999705 -5.6500735 10.14574 -3.3260918 4.303004 -2.5272288 -5.5269327 -2.728226 16.28906 11.372455 5.2642164 1.4768093 -5.349654 11.513618 9.372161 -22.428474 -3.5687284 -5.611739 -4.191566 -8.677627 -7.5569897 0.34066546 0.26865318 -5.963014 5.932439 2.9235656 11.867639 -4.708055 -0.04476542 5.1699033 11.878728 5.803596 30.03964 0.6142846 1.6144156 -12.277 -1.1665735 -1.1784581 -4.6236544 -12.540807 -11.03192 4.143667 15.967791 -14.855361 -4.6479554 -8.065119 15.4255295 -3.0536292 17.579512 0.3050289 23.113546 -8.421806 1.9313589 -23.884949 -2.1771152 6.5561347 6.306088 11.822471	3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4-) is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA.
10383449	-0.64155924 4.7887316 0.71896255 -6.1601996 3.0083735 -7.2024217 -7.7273517 3.8282075 -6.850742 4.460004 10.839801 -9.601541 5.290634 7.371779 5.1317 -3.4021156 2.9815035 1.9925437 -10.425732 5.005307 -5.958421 -4.2373304 0.43018734 -11.860501 -0.79812753 1.3586724 2.9788642 11.123772 -5.556028 -4.9671154 -0.4088346 -2.9981499 1.8886718 4.4185386 2.4411318 6.0112696 2.5293074 5.533409 0.65837604 2.607245 -2.5614483 -0.52358246 1.3824422 -5.990826 -2.1687145 -3.4724088 6.8992605 -4.1203556 -0.41897225 4.8878264 7.2762904 2.1304908 1.9681785 4.279554 -1.437603 -1.880497 -2.4939146 -3.403887 -1.8628571 -1.5843636 -3.3701296 -1.8226361 -1.0578111 5.219657 1.8231015 0.9331058 -0.5442112 -1.0150447 1.5130317 0.5675765 1.8986975 -0.002755534 -3.711804 2.9404044 -2.9901805 -2.7289183 -6.6069098 8.376278 6.770205 7.797434 -1.065062 -4.4813967 0.40262252 1.6969515 0.81634974 -1.7569469 -2.0478868 -2.6407747 10.008392 -4.086896 -0.69734484 -2.420775 2.0811174 0.7262776 1.9811335 -0.38104644 1.8778036 -1.0820097 -4.9620533 1.9013214 1.432096 -2.6655672 -6.1051064 -2.5222394 1.5226474 4.017124 1.3979448 -6.3469944 2.587596 3.9021642 -4.838382 -3.14725 -8.2465725 -3.6901162 6.4597936 -3.5569167 3.8261786 3.1826816 1.4045534 7.4347525 5.6434736 -0.7831872 -4.422999 -1.9490892 8.401145 -10.659006 5.757081 7.738061 -1.3546144 3.5663297 6.9272137 -0.97057706 -8.736108 2.2781258 7.2602262 2.915352 -2.0319588 -3.8943205 7.4267263 5.9392395 -3.3161063 0.51419795 -0.019735545 3.8316195 9.975956 -12.007359 -3.1745033 3.6839795 -7.424236 3.265439 7.6207886 -4.047325 -10.733136 3.0765438 -3.667062 1.5041795 4.1927214 2.9924948 5.10402 -7.4988084 -5.8900666 0.82126945 -2.1151204 -5.370926 10.567224 -2.3302941 9.02103 6.8919954 -4.56222 -1.6076118 0.7063646 4.792623 4.3717093 0.6711286 1.5273999 -2.42819 8.164183 1.3110342 -9.493669 -3.4507113 8.57173 -1.9000009 -7.901185 -1.8743032 6.137962 0.3939453 -6.5903325 1.6731206 -1.012055 2.304933 6.702295 1.832478 0.40711164 -1.686164 -3.300814 1.1856825 4.8762574 0.6646302 2.6544359 -0.51963496 -0.7064801 -7.912035 2.333767 3.5671835 -1.033959 -1.5518299 0.012962189 -1.6497157 6.4131703 2.5400202 -3.4382515 6.0273166 4.9871373 -3.168028 4.542812 0.79255277 -4.44572 1.1876891 1.0286705 -3.3549848 2.4287975 -3.8392928 -9.399601 0.8193542 -9.492632 2.4589465 4.713827 -0.79973215 -1.2131888 -2.4172695 1.7164376 9.065065 -0.6958814 -5.573571 -2.3663015 0.45201555 0.4134272 -0.32681367 -0.42955452 -0.2253603 0.74998784 -3.4426105 -0.23301503 -1.0910604 1.7289991 -1.2352847 2.6023479 -0.7060408 -4.5295067 4.1072383 3.3523564 5.8914766 3.1431396 0.23089504 -4.7085648 -2.454616 5.419551 -5.2204375 -1.0144819 -7.62089 0.85858643 -6.1308255 -6.9412365 1.0362055 -4.9095497 1.423883 1.354835 0.6304498 3.609799 2.9579144 0.15993102 -3.5857391 1.6269546 7.5973654 7.5469975 -2.8297648 1.9972237 5.815115 3.4563682 -0.28916553 -9.559611 -5.591892 -5.9506764 6.3282375 7.1638846 -1.2770846 5.9207544 -0.8129515 6.616355 1.0144938 3.6071413 2.0252836 6.3060536 -1.5066339 2.5175157 -5.2131305 2.5703897 -0.48056972 2.461563 6.4387884	Cuscuta propenamide 2 is an enamide obtained by the formal condensation of ferulic acid with 2-(4-butylphenyl)ethanamine. It is isolated from Cuscuta reflexa and displays strong inhibitory activity against alpha-glucosidase (EC 3.2.1.20). It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a plant metabolite. It is an enamide, a member of guaiacols and a secondary carboxamide. It derives from a ferulic acid.
91859928	-0.90219057 5.6632094 0.06274611 0.12178087 -0.9944779 -18.551756 0.4388538 -0.15947862 9.824213 3.9260738 0.36392936 -4.6931605 -7.775502 6.9978366 4.926793 -1.6872886 3.9660687 -5.766066 -18.923454 10.411784 -6.6101284 -11.406512 -7.7684045 -4.9181285 -7.3880587 0.80379915 0.52450377 6.1606665 -0.80844414 -2.2798007 0.90228474 0.13383451 3.0403879 9.367316 12.790378 1.3190104 -3.7653239 7.6530733 0.20396861 -0.5318655 -9.763149 4.218528 0.47821388 2.4950833 -3.2129798 -1.0082414 1.6682856 2.2806413 -3.697286 16.577894 5.471109 -1.6171772 8.220921 2.282319 9.769684 3.468708 -5.5291643 7.965291 -3.542598 -1.7222437 4.840042 -6.687799 -0.3880499 5.797761 -7.4557357 0.0034023486 3.7471013 4.4716268 0.8623117 -5.506689 1.366926 2.508277 -5.7133 2.507978 0.3068077 -7.1644344 -14.569315 11.21089 2.6011808 4.701208 -5.5926795 -7.787126 -2.8346808 3.453723 2.944597 -3.4060023 2.8504364 2.2811723 6.557561 -2.7609901 -0.4813195 -2.0706098 -3.4943025 3.5074933 -1.8335702 -3.3870153 8.3185625 -0.4734299 -0.59689593 -3.092368 4.153065 -1.7307559 -11.3870945 -0.015272021 9.177279 3.3852746 -3.1231444 -1.5636003 1.0041425 2.848815 -8.885962 4.3540244 4.280044 -2.0045686 11.199601 -7.16515 -2.180169 5.7777987 7.610501 8.341214 7.9485188 2.2525456 -9.5051775 -7.0422873 6.1574035 -14.140008 13.215993 5.8551197 -10.81157 5.7321258 -0.26115596 1.9875416 -8.228034 11.55067 15.908765 3.4728894 6.955258 -3.273741 10.908912 10.245701 -6.0182495 -0.31343386 2.8373287 1.8979183 17.033037 -4.9248214 -7.2379017 11.535076 -7.97357 1.2665308 7.620909 0.40063515 -3.0798218 -0.0739429 0.6284839 5.7733455 14.746263 5.2630053 13.400392 -3.4603276 -14.2486315 0.73021924 -6.7111917 1.5941923 2.336224 -2.839413 22.592682 5.025271 -9.520086 -2.6339195 8.347343 8.645374 6.804446 -1.077282 -2.483894 2.216457 10.152327 10.256331 -3.1001616 -0.052829333 -7.803909 3.782789 -9.973906 0.16283402 1.9888718 -0.71347034 3.6735287 -6.576459 3.2553835 -0.9476658 6.641551 4.7519393 4.3174696 6.330024 0.19323803 3.9211693 4.525885 1.5261405 0.7156799 0.12366168 -1.0910614 -2.6356897 6.4390707 11.774756 4.7558475 1.7067783 -0.39750993 1.6227827 1.2414614 8.134237 0.51476794 -2.0400224 -6.91673 -2.3333926 -1.562882 6.258149 -0.6010879 -2.0959246 1.583346 -5.368133 -2.8595781 -3.174607 -3.3605058 7.8263683 -2.1820567 -9.468647 -6.3126936 4.666407 4.2555804 2.4692712 1.6794622 4.696109 2.579086 3.4593923 -1.8614994 1.3131824 8.783205 0.5188564 -11.061138 -4.63945 -3.412313 -3.1104717 -2.6373358 1.4162912 4.843988 0.991286 3.8665886 -5.6161833 -3.441994 -3.9569557 2.7789016 3.392729 -5.0311127 4.854476 3.005239 6.895387 1.3689647 -12.3781595 -3.3910794 3.6552641 -5.7066164 -4.0765634 2.617902 0.62666297 -0.55661035 -5.043818 4.700612 3.5499513 5.971925 1.3721837 0.6470076 -0.47171766 0.5976367 3.7719004 13.275272 8.988494 -0.27237532 -5.8720183 4.6545215 3.4664872 -1.3611729 -3.676688 1.6575799 2.3847625 8.592051 -9.213159 -3.4299107 -4.2878604 10.132937 3.2109067 5.3805246 -7.5382123 14.9922285 -1.9528855 1.2976836 -11.98068 -1.7499074 -5.1925454 8.032106 2.9952888	Beta-D-GlcpA3S -(1->4)-beta-D-Xylp is a disaccharide sulfate consisting of 3-O-sulfo-beta-D-glucopyranuronic acid and beta-D-xylopyranose joined in sequence by a (1->4) glycosidic bond. It is a glucosiduronic acid, a disaccharide derivative and an oligosaccharide sulfate. It derives from a beta-D-xylose.
7894	-0.25326276 0.5787047 -1.0998102 -1.065372 0.52540296 -1.6522977 -0.919235 0.9513794 -0.88038653 0.5586122 0.13175836 -3.1945844 -0.9397385 0.5690813 -1.4127494 -0.008144779 -0.66758746 -1.332487 -2.4141707 0.29003853 -2.096115 -1.0391191 -1.540723 -1.8059193 -0.4414177 0.14271158 -0.37093583 2.295154 -0.77040476 -1.3733053 0.8979708 -0.8717497 -0.9680755 1.7184763 2.021507 0.85853297 -1.5577042 0.8198 -1.2157929 0.9551858 0.32525998 -1.0962554 -0.8061564 -0.65479195 -3.0168645 -0.46336982 -0.058032572 1.1073601 0.80378413 2.0266638 0.04315521 -0.028472297 0.5799897 0.89452285 -0.21239638 -0.760175 1.8732636 -0.69493127 -0.55842763 -2.4284844 -1.3814707 -1.6237528 2.9049182 2.6457825 -0.63759613 0.67311674 1.4584174 1.2155863 -0.55190617 0.08371997 -0.21538535 1.9851575 -2.8747218 -0.3460508 -1.0623847 -0.5368409 -1.2038622 1.722122 1.2462077 2.1791525 -1.4078721 0.88824964 -0.9686522 2.2825055 0.8045052 -1.1785947 0.86750436 0.35649094 3.6294026 -0.8636949 -1.2508343 0.46699333 -0.7708639 -0.15142727 -1.0670193 1.1464864 -0.7683563 0.83676195 0.055382654 1.6373254 0.5051862 0.6604459 -0.32549837 0.10171769 0.06651205 -0.10865039 -0.38221994 0.29473403 -0.20663434 1.5113388 -1.5628846 -1.3584386 -2.3302445 -0.370524 0.13734865 -1.0125923 0.58027726 0.96118534 0.47289485 1.9629579 1.0015353 1.3844281 -1.333519 1.149372 -0.8747998 -2.2325897 2.2510228 2.461066 -0.11378595 0.5779945 3.612594 -1.2322819 -1.3575702 1.4972918 0.6121685 -0.7226981 -0.4979001 1.2389905 3.6029806 0.6015067 -1.5517318 -0.27034572 -0.46067464 1.4256773 1.4474263 -3.1252294 -1.6626344 2.1933172 -2.6616225 0.24087353 0.03848689 -0.3689375 -1.8822895 1.646175 -0.3617054 -0.58329743 1.234268 1.5228217 1.8008568 -0.7350728 -1.0566947 0.12732995 -1.2990084 -2.1109207 0.18569703 -0.61471987 1.8838673 1.0303614 -0.6077337 -0.10677163 -0.19543569 2.0892544 -0.100732654 0.2472384 -0.5743718 -1.9257474 1.8683404 2.0761657 -3.4482844 -3.9323604 1.1345352 0.10737659 -0.37930334 -0.24542399 2.274381 1.3018546 -0.13876686 0.76247424 0.6311217 2.2592442 1.7917325 2.3076153 -0.4402904 -1.3535144 -0.35463607 -0.13748235 0.02577521 1.6937326 0.9319576 0.16879256 -0.52251804 -0.42560768 0.83013 1.5747466 -0.089552775 -0.3316561 0.39228874 0.1442266 0.33613616 0.28455338 -0.16112892 -0.7269192 -0.9418788 -0.93354654 -0.6382991 0.65675783 -0.6348808 -0.28918797 0.12078804 -0.05353339 -0.522179 -0.283458 -0.41477886 0.82501936 -3.2985744 -0.47612238 -1.2412665 0.40056512 -1.6757805 1.1196518 0.39692783 1.077807 -1.7859498 -0.7561679 1.4592786 0.4902695 1.6151692 -0.17682314 0.17291893 -0.2824545 -1.4583176 1.3802638 1.2511147 0.69572765 1.4194756 -0.030449376 -0.12247673 -0.008828901 -0.7341941 0.019864447 1.4326652 0.059283376 -0.36691716 0.9393384 -0.08140851 -0.78588665 0.6578687 -1.3410614 -0.1162733 0.7424265 0.8957041 -0.42161396 -0.88636476 0.2593625 1.8536732 0.8680079 1.292835 0.15408354 1.0847138 -0.07029799 -0.40366107 -0.93441737 -0.04718697 -0.0026721656 1.9115444 0.4962066 0.9168711 0.3158685 0.02073234 -0.4621945 -1.6278024 -0.67100334 -0.6038291 0.23902339 2.5083961 -0.6513224 -0.43010622 0.4055756 0.8562037 0.22921531 2.2589722 0.5754832 1.9025439 -2.0337205 -0.7575468 -3.3022358 -0.5471872 0.45210588 -0.7258351 1.2411284	Isopentylamine is a primary aliphatic amine that is butan-1-amine carrying a methyl substituent at position 3. It has a role as a plant metabolite and a bacterial metabolite.
82153	2.073774 6.183047 -2.1188712 -1.0817145 -6.4629974 -8.577362 -5.9469185 -0.49386537 4.904738 11.592125 7.7346973 -5.4605827 -4.969579 10.720975 4.109395 0.09721938 13.5316 -3.1125727 -17.007547 6.3179846 -5.4242234 -17.780542 -9.308514 2.079956 -7.8973794 2.6789727 0.20220429 13.778606 1.4769279 -9.188741 -0.19764572 -1.7612284 -0.80595374 8.298698 10.275336 1.1424354 -1.7126313 7.8245807 -6.080058 -2.4537177 -5.991592 6.034942 11.981847 -6.290114 -2.4532545 -3.6103678 0.6150143 -0.93731844 -2.5142846 7.005324 8.114566 -7.2911334 9.242184 0.09551903 4.233504 8.603624 -2.4341557 5.5380783 -3.5572295 -1.8329753 10.878258 -5.544542 -3.7863715 12.260811 -5.036899 -4.749061 6.542795 7.286587 1.7957783 -4.189236 -6.845199 2.8338094 -9.934273 2.1002338 6.114295 -4.4342856 -2.370071 9.19147 4.362595 5.182134 -2.138499 -2.6364486 -0.6729049 7.070593 1.8424914 -7.5972977 6.413841 -3.45212 11.362935 -3.1704938 4.303505 -1.1137078 -1.6219529 0.38456178 -3.499044 7.008342 3.1133156 2.7762473 -5.6135464 -6.528907 0.9295057 -9.320128 -8.920157 -1.937537 9.332147 5.755597 -4.8918595 -8.006808 -4.6026416 9.693017 -11.025767 2.103144 4.0653796 -2.1915822 11.213349 -5.7385554 -2.1055374 -0.75121397 6.1907377 7.4670343 3.974522 1.8615621 -7.232031 -2.333663 9.881603 -13.802296 10.806572 5.77224 -5.6767664 10.893231 3.7731366 3.7800322 -11.130967 5.369351 13.7425995 5.3726 5.66683 2.1002893 9.288461 10.37719 -4.7478085 -0.68768615 -0.5011344 4.4432178 6.129082 -8.102568 -8.527037 5.2237086 -6.8263297 -1.7829078 -1.0393674 -3.6061146 -10.106907 1.3014387 3.3059695 -1.4512943 9.975241 5.875297 6.298218 -4.7607155 -6.317294 1.4629563 -6.373811 -3.9866138 -8.515295 -1.4034425 14.81004 3.8896222 -14.885486 -4.335652 2.865558 6.558236 3.8191416 0.0471045 -1.3605392 -5.1861954 5.512456 9.652521 -1.9431667 3.7602248 -3.6447916 5.4303427 -11.307201 -0.962059 5.024668 1.2196897 -9.715319 4.480967 3.9036968 1.6422161 8.794807 5.218383 2.6529 -4.434875 4.9433413 0.9433912 11.641179 1.0694029 0.8439281 3.7534244 1.3701856 -1.3314025 3.5555546 9.70846 4.789864 4.852131 5.9025803 -2.1342425 4.723534 7.061489 0.3451431 3.120936 -5.3711267 -8.3297 4.4319763 1.489012 -1.5922673 0.4628868 -0.8328145 -0.08363573 3.5310147 -8.634547 -3.910415 1.5331985 -3.331468 -7.9766245 -0.9905155 3.119763 3.801637 3.8264349 3.6692514 5.3376594 4.089045 -3.5853271 0.6260038 3.1753392 4.2009325 -0.012073573 -5.3522797 -12.516886 -3.6990073 1.8471645 -7.276036 5.1385007 -4.636873 -6.392886 0.20310864 4.0740037 -5.7746162 -7.905114 4.010855 1.8672323 -4.411112 1.7394005 0.77429503 6.924964 4.386882 -2.6918209 1.4359628 1.6587421 -7.5643253 -0.30739784 -3.4910312 2.7900023 -4.0375023 -6.224985 2.2793405 -3.055024 3.1939514 -3.9599154 1.7102023 -0.510128 -4.2432337 6.6319633 13.287207 0.027114123 -0.8321581 1.8990854 -1.5650903 -4.1471157 -9.906923 -3.728433 0.0038452595 5.189159 2.5482886 -6.7494097 -12.156982 1.0929093 9.713437 4.917311 3.4569142 -3.5356443 17.790934 2.1628566 -4.1101923 -13.046079 5.83286 -1.5072411 3.6142757 7.6619096	Flunisolide is a fluorinated steroid, a cyclic ketal, a 20-oxo steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone. It has a role as an immunosuppressive agent, an anti-inflammatory drug and an anti-asthmatic drug.
70697739	-4.137196 7.2919817 -0.60603094 -3.8835115 2.3048074 -19.372667 -6.518489 4.753011 3.2595263 3.0206056 8.491933 -13.697241 -2.9581037 18.315388 10.880826 -2.3083458 9.201678 -2.5910764 -25.217205 9.946445 -7.948549 -12.999448 -3.8314989 -12.0006485 -0.042160124 -0.3624452 -0.13490996 13.253008 -3.792478 -4.4308085 -0.6759503 -1.4988438 7.8375683 6.395826 7.6705294 5.880502 -0.22977054 6.0456166 2.6017408 -1.6702924 -6.147504 2.2705643 -0.62100685 -8.898594 0.17424181 -2.637721 10.895477 -2.215486 1.5223385 17.273922 10.251892 0.2968643 7.447518 6.232416 2.6795325 1.7358052 -9.728383 -4.158246 -6.167896 -1.5954914 -3.6098137 -5.750091 -2.3564796 3.051454 -2.7959907 0.49861848 1.1845583 3.9977596 -3.5188015 2.8840625 3.94003 -0.10546523 -3.7489455 4.244125 -3.0649583 -8.276438 -13.978222 18.401516 9.957289 10.008182 -0.8690567 -10.336063 -1.0292432 -0.18908048 1.5886711 -1.3505964 4.697341 -1.9993858 14.921172 -7.2502484 -1.452733 -10.697658 -1.2390088 -0.1595864 2.606866 -1.2138548 4.6448855 1.8260752 -8.798546 -0.79594237 2.1661105 -9.282103 -16.505095 -4.1065407 12.528995 4.705486 0.5876601 -3.6630263 4.5592313 -0.97239125 -9.562583 -0.13926348 -2.4260948 -3.2104895 16.083971 -10.810786 1.312712 -0.7390602 7.7196484 14.161754 8.853224 1.9609972 -13.771608 -5.785117 13.365036 -16.39061 11.537983 11.315459 -10.15288 5.5316553 5.0940294 3.8806338 -14.527042 7.0310316 21.719593 8.700844 -0.5101775 -8.103409 10.470738 14.682631 -7.6191387 -2.718593 0.57379735 9.998656 23.443684 -11.053125 -4.6132774 7.436048 -14.492031 2.221656 17.654322 -4.1817584 -23.20921 4.182527 -6.718478 5.778933 14.856415 5.5652704 7.602089 -12.782883 -9.9354515 1.3493544 -5.9343534 -6.104277 14.856073 -4.9503074 27.49465 8.283283 -5.528339 -6.6404643 2.558365 6.5094695 13.038956 -4.824983 1.4591902 -1.1867635 11.093566 3.5901468 -8.483875 3.5094624 3.398096 -2.6964028 -15.482461 -4.5832624 6.4350615 -4.0615716 -5.6584454 0.31448686 -0.11134775 0.9919921 11.942682 0.118174836 0.91412735 2.8781595 -9.50226 2.5495584 5.225879 -1.4155198 -1.9847726 -2.5764782 1.9650884 -14.2703495 5.3952546 9.07102 2.1580539 -1.0315919 -2.466114 -2.4972346 7.828569 6.3892765 -2.400917 8.322143 -1.9911764 -1.3749995 3.3435314 5.1893826 -3.2624075 6.000769 0.4695127 -9.086363 0.805713 -13.323346 -8.69208 1.1344203 -10.125893 -5.252206 7.6104937 -3.8846064 4.356306 -5.563199 4.648482 12.608107 4.557065 -1.4012439 -7.652809 -0.47017848 1.7799816 0.7729067 -4.658094 -5.2608695 -0.8324663 -9.661198 -6.805507 -0.51766056 6.251066 -1.733893 5.315148 -3.2496774 -5.0683856 3.1215425 3.0338967 9.809165 1.283495 2.568966 -2.767115 2.0431716 4.873744 -14.909655 -1.5306282 -7.973865 -3.8187783 -9.582724 -5.761966 6.8457346 -9.904382 -2.1747928 2.0056615 3.1280367 4.7929535 7.1569552 6.2944365 -2.084815 -0.43956858 14.664209 20.322384 3.4759417 5.7201014 5.0211754 5.4862976 1.3198085 -11.127254 -12.615319 -7.3231993 8.572442 11.096322 -10.276301 3.3399243 -2.326951 15.557528 3.492449 2.6109505 -0.34970528 17.380512 -2.8295453 5.0201726 -11.49131 3.597803 -4.135339 6.2207546 6.182908	Cudranian 1 is a flavonol 7-O-beta-D-glucoside that is kaempferol substituted by a p-hydroxybenzyl group at position 6 and a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is isolated from the root barks of Cudrania tricuspidata and exhibits radical scavenging effects against 1, 1-diphenyl-2-picrylhydrazyl (DPPH) and anti-lipid peroxidation efficacy on human low-density lipoprotein by TBARS assay. It has a role as a metabolite and a radical scavenger. It is a monosaccharide derivative and a flavonol 7-O-beta-D-glucoside. It derives from a kaempferol.
3082203	0.49154148 1.4494406 -1.1979374 -8.2867565 -2.798775 -6.661284 -0.14193314 4.2517567 -4.263173 2.7015326 1.3545101 -12.208681 0.64537257 0.0111276135 -2.2877676 -3.9845097 -2.6510248 -1.5082687 -6.467814 1.8259549 -8.02287 -4.8604116 -3.4235616 -9.894333 -4.463605 2.628367 2.5014887 10.244409 -5.4370236 -5.7047577 0.18993795 -3.695565 -2.9284806 6.8557253 7.5985975 5.749908 -3.5871265 4.867709 -3.9900768 6.8290095 -0.12526648 -4.1471825 -1.2601137 -3.1326194 -9.992506 -0.8416618 -0.5763517 3.1089895 -0.016750723 7.016633 5.146678 0.7284752 1.9472196 4.2765894 3.717606 -3.1142373 2.668947 -0.7417737 0.5887354 -3.225379 -3.0093324 -9.942901 4.9649644 11.066735 -1.088248 4.1930947 4.173401 1.3662957 1.598999 -0.33857292 0.20661512 4.55441 -8.3733 1.3592894 -3.9196775 -1.4660165 -4.4181447 5.2652807 2.1556628 5.657873 -6.314062 1.2559795 -1.1010845 6.040351 3.2366917 -5.0871263 3.1085846 1.6863445 11.418857 -1.7894704 -0.8170289 1.6620262 1.4628458 0.21304214 -0.5776304 4.24005 -1.0875387 1.1923982 -1.6975886 3.8061635 2.7580247 2.6805115 -4.145756 -2.634163 -3.919138 1.7113017 -4.602017 1.9049003 -1.3884608 7.024166 -3.6872365 -2.4838185 -8.433684 -0.1358367 -0.25121933 -1.9078345 1.2749686 5.358357 3.7187545 8.810103 5.497197 3.955655 -3.9261053 1.6018071 -1.2195256 -8.219375 8.956529 10.649865 -2.2374442 0.31585175 12.083698 -3.531683 -7.4961567 3.7039046 3.5941005 -2.3761835 -0.65624154 3.438477 13.60339 -2.1988351 -6.1085267 0.086379126 -1.6315458 5.272122 6.2179475 -13.644163 -3.1330118 3.9816031 -4.637381 1.0643494 -1.6616364 -3.0316885 -9.088748 5.480592 1.7751222 -2.5507357 4.4025826 6.276741 7.483943 -0.33081353 -6.667714 2.2378232 -1.9317425 -8.095254 0.08389367 -1.9565033 6.5943403 6.15922 -4.8588576 1.1020623 -0.41273046 8.985722 -1.7564201 2.5911195 -3.5458715 -5.36589 9.189037 8.406732 -11.221307 -14.5836115 4.629175 0.009207457 -4.067762 2.7732725 5.9534225 4.2554197 -3.4511244 3.5593586 3.668605 8.79821 3.6200078 10.700578 -1.7770381 -4.5619125 -0.32863435 -1.0483898 2.69423 4.4853387 2.933068 1.2403294 -4.3737454 0.98552036 3.1786172 6.395327 -0.7061423 -4.6594973 3.5680768 -0.03416066 4.1298356 2.534995 -0.068477154 -2.451325 -1.6387975 -4.4990964 -0.4518572 0.6463947 -3.8158076 0.10643335 6.449655 -1.3186826 -2.899802 2.5437152 -5.1463404 2.7305298 -13.85084 1.6303926 -4.395827 3.9825726 -5.907882 7.160659 2.2418973 2.8831558 -5.76219 -4.5167446 5.9331374 -0.8030513 6.065913 -1.3031015 -2.2168102 -1.2155881 -3.5896406 2.5843008 2.8781657 -1.7009027 3.0066216 0.42409864 -2.026451 -2.126515 -5.388776 0.4948868 5.3279366 0.34913445 0.08339029 3.6256807 -1.4598765 -1.9352843 3.8040607 -2.0809171 -1.5262103 1.8001889 1.2046984 -3.3698337 -1.8704059 -0.5421226 4.393248 4.4423656 3.1116524 -0.76420516 4.350329 -3.055904 -1.4208627 -5.402708 0.16012819 2.3408127 5.8605943 2.01935 0.5548532 1.2764616 1.7081017 -3.4453478 -7.6950073 1.9482172 -0.9740596 1.10659 6.3209815 0.8857264 -2.4629397 -0.13218929 4.4444923 2.8180325 8.027932 3.0076034 4.8742733 -6.079892 -3.3702288 -10.370846 1.2509207 0.28389663 2.3968496 4.170128	2-oxophytanic acid is a 2-oxo monocarboxylic acid. It derives from a phytanic acid. It is a conjugate acid of a 2-oxophytanate.
71768061	-2.0654316 4.0750966 -2.5757613 -2.150373 -0.048056826 -7.272029 -5.7977414 4.511866 -0.1184859 1.1620824 4.562706 -6.6544423 -1.1455487 7.9037814 4.9913263 -2.1972747 4.7485495 0.24347252 -9.469755 4.321134 -4.1396413 -4.121709 -0.3623636 -5.8531995 2.4979644 -1.9265069 -0.9376325 5.2925997 -2.412673 -3.8606825 -1.3793623 -1.2010833 3.9696238 2.5846732 1.2012062 4.405307 2.1748898 2.1196017 1.31922 0.7042722 -1.7414663 2.3324707 0.3191265 -5.4657393 -0.20478807 -0.88305974 6.6141906 -2.1686552 -0.73569405 5.019366 6.448005 0.14818527 1.6313235 4.1890407 -1.9922712 -0.34063235 -4.1764703 -5.875394 -3.3017867 -0.5447216 -0.82748944 -1.524763 -1.1957502 1.0427628 -2.6777585 2.4034264 0.117693014 3.0875273 -0.8968955 3.667895 1.8302348 -0.35337302 -1.6308206 0.5034564 -2.160864 -3.4627125 -5.732532 7.572188 6.5311522 6.934767 1.2287128 -4.503832 1.374514 0.95157665 -0.45174283 -1.3310934 -0.59813744 -1.5725738 6.278283 -2.9761293 -0.4707974 -5.8019013 -0.52460206 1.2623941 1.1839224 0.17996909 1.2208424 -1.0944506 -5.755412 0.040211037 -2.7851028 -5.154596 -6.012141 -1.4790964 4.85963 1.2204932 0.3973291 -3.7626545 1.8947527 -1.426413 -3.1657836 -1.3107071 -2.7381468 -1.1113932 6.2585754 -3.7170231 2.1795678 0.32025158 2.4910924 7.1584873 2.6324146 0.24267389 -5.0818954 -2.9246473 6.185111 -4.46933 4.5875745 4.7173405 -3.2363725 1.2999284 4.148146 2.4243143 -6.709293 2.8288922 7.8021936 4.0883245 -2.3407342 -5.0549893 2.0920298 7.513305 -1.4651527 -2.6973288 -1.3963094 5.597992 9.70035 -4.6454296 -0.60119617 1.6046374 -5.0935893 -0.024539363 7.5695853 -4.194604 -11.355216 2.2540634 -2.8916807 0.48016644 4.7259526 0.5560929 0.46484947 -7.22626 -2.1442015 -0.2713145 -2.0430384 -3.1159098 7.706482 -3.4004164 10.320229 3.7713284 -3.6719959 -3.6102912 0.27931422 1.1570506 6.0617275 -1.8710111 1.5715442 -0.5076786 4.7353706 0.40550628 -4.063491 1.7224369 6.081855 -2.5054967 -7.5808797 -1.8133894 2.7564876 -0.62696785 -5.9831467 2.714982 -0.5751713 0.16217011 5.9780984 -1.5251364 -0.14576928 -0.2373983 -6.590054 -1.8008848 3.2772691 -0.570343 -2.2922106 -1.6985384 -0.8019952 -7.907868 0.14191036 4.2243915 -0.46709517 0.3386329 1.3155696 -3.1645768 5.3477235 2.7940772 -2.462972 5.599931 0.53821164 0.7921001 4.92342 1.4399753 -2.2808073 2.840678 -1.2183003 -4.244953 0.58087075 -5.9414434 -6.0029554 -2.5964594 -5.5950413 -0.6184191 6.397931 -1.3330327 2.3277135 -4.0971956 3.2619429 8.939685 1.2120793 -1.3925115 -3.5401254 -1.0316505 -1.6505 0.8253002 -0.9286193 -1.8620348 0.3921573 -5.737427 -4.948495 0.60775614 0.8203593 -3.4522526 4.000301 0.3453595 -4.3176403 1.6181427 2.773254 4.6026635 2.9966037 -1.0398283 -3.8572643 -0.31002298 3.9449549 -5.195876 2.1595104 -7.1562304 -0.8190503 -4.3939233 -4.468983 3.7608745 -6.4954033 -0.9184223 -0.7252862 0.11805847 1.1445006 4.3944244 4.6376424 -1.8204803 0.6586503 9.718836 8.630323 -1.8182502 3.311102 4.311758 0.08355829 -1.6440158 -7.612478 -5.6469846 -3.5554378 5.6493864 2.9093864 -4.076509 2.9085758 -0.089426674 6.038346 1.227287 1.7246293 0.111173846 6.250809 -1.9602616 1.7572596 -3.732374 2.4856243 -0.8767786 2.4067826 4.459649	Globosuxanthone D is a member of the class of xanthones that is 9H-xanthene substituted by a hydroxy group at position 8, an oxo group at position 9 and a carboxy group at position 1. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of xanthones, a member of phenols and a hydroxy monocarboxylic acid.
19309	-0.56633794 1.4198151 -2.4981005 -0.93747044 -2.0383623 -1.4313112 -0.3485533 1.2361007 1.8117588 0.95610106 1.339872 -2.4986112 -0.27020898 4.8619404 0.6093128 -1.1486071 2.669894 -0.36119497 -5.6057835 1.2105001 -0.29885656 -3.8272038 -1.3309474 0.17669605 -0.62114036 -0.59370387 0.4289699 2.9521458 -0.35762456 -1.8562696 1.0388921 -0.8565158 0.6763953 2.1793149 2.437002 1.259319 -0.0057017505 0.8841947 -1.1799608 -0.46764013 -0.49294114 1.8055892 0.28577235 -3.0511382 -0.2777663 -2.1663756 1.0717112 -0.66712254 1.109205 2.9920723 2.1707609 -0.7453526 1.4601675 1.1234941 0.5149851 0.95719767 -1.8093133 -1.112041 -0.77873564 0.40436852 -0.09033331 -0.57163906 -1.1217197 1.2270914 -1.1734909 0.09404386 2.0342712 3.6990871 -0.24359205 0.98749113 0.31566107 -0.54684156 -2.2928157 -0.14962462 0.55437434 -2.0357509 -2.5845516 3.3536792 2.7911844 3.389294 -1.165657 -0.7170102 1.0147337 1.1924189 0.67194134 -0.9576991 0.9082198 -1.6072948 3.3298898 -2.8076625 -1.0628452 0.54179585 -0.240815 0.079487845 -1.1653333 1.3786288 1.2108551 1.8962419 0.52733445 -0.21589229 0.76805925 -3.9179938 -3.3885198 0.31345263 2.1125991 0.9156369 -0.09041609 -1.4243674 -0.459555 -0.42884898 -2.1295743 0.15070412 -1.0235968 -1.7006379 2.880857 -1.1347961 0.6859287 -0.9025599 1.1629443 2.6662478 1.012392 0.24561925 -1.7902532 -1.1291715 1.646528 -3.5874531 3.5328596 0.57836914 -1.5614458 2.7218342 2.3209574 0.33208913 -3.298901 1.0005509 5.018394 1.0176017 1.3805608 0.9318317 2.4078946 4.6666017 -1.2156175 -1.338199 -2.2974858 1.3412994 3.0199482 -1.7631204 -1.2238464 1.8055071 -3.294662 -0.8892874 1.460707 -0.54448813 -6.6852636 1.5586027 -0.7746726 -1.4030888 3.6184616 0.92674136 -0.17998236 -3.013638 -1.5528367 1.3441399 -1.2753073 -1.0638431 1.9163576 -0.60283726 4.672738 2.6665595 -2.0942354 -2.2039409 0.12986892 2.5654445 2.0000238 -0.3618769 -1.7184006 -1.0966976 1.3055313 1.9169955 -0.024742015 1.5615593 -0.31654105 -0.4147159 -3.2354496 -1.4371153 -0.3051328 -1.7674582 -1.5259669 1.9143791 0.7883649 -0.21935554 0.01381477 1.4794242 0.55128706 0.6645404 -0.79077476 -0.62337226 1.0073587 -1.3953376 -0.068547115 0.83069724 -0.40744847 -3.1985905 0.1556452 3.1288548 -0.061434813 0.70576686 -0.22722486 -1.6914219 1.5983638 0.53029394 0.645374 1.5084714 0.61392 -1.0805595 -0.10443603 0.78386927 0.8007202 1.3311 -0.7521987 -0.6217019 -0.27272648 -2.6890616 -0.7684289 1.0947348 -1.9372882 -1.5938184 0.9021602 -1.2784276 0.43200028 -1.6402988 1.9872696 1.7137077 1.8317056 -0.99073076 -0.84757173 -0.57539195 0.21975923 -0.45749107 -0.29266393 -2.1417608 -1.0769504 -2.2968812 -2.5483756 0.07223112 1.0242568 -1.1212846 1.2053596 0.19885057 -0.24208862 -1.9880849 1.9571751 2.17744 -0.7694439 1.7107928 -0.27073234 0.48894602 1.7810789 -2.062281 0.48585728 -0.4025069 -0.95471966 -1.8336803 -1.989448 -0.22197752 -2.4999456 0.8295399 1.0342234 0.2575457 0.7024534 1.2581381 1.4185106 -1.7732472 0.10443264 2.4156394 1.3746262 -0.7224426 1.2242495 1.8085306 0.8325635 -0.4363092 -4.6633677 -1.5801594 -1.0967411 2.9430437 2.0057552 -2.4551601 -1.3689371 0.45467865 3.9072394 1.2702419 -0.8039632 -0.80057347 3.6209776 -0.5951421 -0.298643 -3.8777542 1.6332843 -0.785534 -0.46711662 2.4821093	4-hydroxy-2,5-dimethylfuran-3-one is a member of the class of furans that is 2,5-dimethylfuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It has been found particularly in strawberries and other such fruits. It has a role as a flavouring agent, a fragrance and a plant metabolite. It is a member of furans, an enol and a cyclic ketone. It is a conjugate acid of a 4-hydroxy-2,5-dimethylfuran-3-olate.
467783	-0.8794513 3.3599539 -3.779695 -3.5956156 -1.4663184 -4.278042 -5.0595913 3.2208903 -1.760304 0.8608998 6.28524 -8.383852 1.3520125 12.233122 4.879206 -1.3034811 4.5422807 -0.81427777 -10.152671 3.5007944 -4.8492208 -3.3313131 1.2858855 -5.178064 1.564195 -0.59832025 -1.113065 8.841399 -3.26893 -3.4680364 -0.19857424 -1.593997 3.4420633 4.698322 0.9319894 5.551676 0.59103405 2.2940085 -0.76541936 -0.099641845 -0.13591073 2.200341 1.1645284 -7.755197 0.41772282 -1.2417332 9.086484 -3.0668907 2.2418664 5.01181 4.768072 -1.4205642 2.459915 4.5867176 -2.089161 -0.8890153 -3.0010684 -5.040135 -3.0268881 -0.690004 -2.5580983 -0.568689 -1.1562977 1.6297637 -3.6225593 0.38857225 -0.20380704 4.069776 -2.4102166 1.6164087 1.0443578 2.3921945 -2.1172826 -1.7936256 -2.3202226 -2.6337004 -4.2463436 6.6837835 8.5539665 8.599396 2.1581113 -1.9779874 0.5399339 0.6514172 -0.7797576 -1.2720495 0.41896966 -2.7417355 7.22995 -3.2916183 -3.2337794 -5.670287 -0.79833233 0.47343272 1.5759926 4.117176 0.5934619 3.1730309 -6.2873063 1.3844411 -2.9890819 -7.3019686 -5.2445607 -0.8429981 3.2000005 -0.3527742 -0.13402689 -5.302468 2.005311 -1.0187889 -3.5317466 -3.431903 -4.308011 -2.2342644 6.620602 -4.0973473 3.9398122 0.7787868 0.99367374 6.72905 2.3089285 -0.07772417 -4.8120356 -0.8620521 7.0510745 -7.155441 4.8168006 4.641245 -1.2912267 1.6805025 5.433336 0.96898323 -8.527375 -1.7225534 6.812037 3.4542577 -3.2427163 -3.058435 2.551137 7.282268 -4.6527877 -1.7219743 -4.1706657 3.2815886 7.3295875 -6.8247833 -1.9278972 0.70130527 -6.09026 1.3525921 6.221801 -4.184184 -14.281177 3.063 -1.2162282 -0.75117105 2.919297 1.3463421 -1.5389485 -8.00375 0.14599055 -0.5620005 -3.2004044 -4.597319 4.7842283 -2.2291236 6.0281267 4.7629313 -2.027258 -3.5639126 -2.2681258 0.75260895 5.089815 -0.8675018 1.2098415 -3.7424605 3.2557232 1.6280715 -4.8505096 -0.25312153 7.2431703 -0.68215996 -4.6757517 -1.6060913 3.1158724 -1.0037684 -7.056214 3.932949 -2.1639013 2.2280092 7.0168877 -0.71663386 -1.064616 -2.5868788 -4.3800116 -3.3386333 1.7349064 -2.0534465 -1.7414035 -1.8336718 2.483098 -7.211139 2.088662 1.9619939 -1.5751961 2.5532815 -0.03406162 -2.8768713 7.0626073 2.1390142 -1.7427393 6.666425 -0.20776545 2.3744397 3.072301 1.2015023 -1.0259926 4.8161488 -1.1036292 -2.809645 1.4391849 -8.3869295 -6.085577 -3.9801545 -6.6474442 -0.31451765 6.991423 -2.1517339 1.3106223 -4.279508 4.5958104 10.664506 1.81735 -3.9471912 -1.5567124 -0.6247563 -1.7248578 1.1748917 2.7880666 -1.116039 0.733199 -4.1443744 -1.7565103 0.3826792 -0.8103062 -1.2353948 3.1061332 1.4506029 -4.7372303 1.3782418 1.7308538 4.6659417 4.735151 -1.3511195 -4.1555367 -0.5412491 2.711869 -2.2629871 2.0446901 -6.034372 0.1472764 -2.034623 -6.033096 5.73548 -7.261117 2.3433301 -0.98898935 -0.31124505 -0.0009954572 4.601564 3.598298 -3.4741395 0.10151147 8.18302 9.13865 -5.711792 5.105039 7.0498624 1.2376044 -1.9706266 -8.154146 -6.945119 -4.8397603 7.334715 4.135755 -3.9062333 2.5708365 0.653706 5.3418484 -0.058252998 1.3605003 2.603365 6.7910113 -5.234964 0.1514012 -5.1198087 0.2963829 0.3229004 -0.6631856 2.5730247	12-demethylmulticaulin is a diterpenoid that is multicaulin in which the methoxy group at position 12 is replaced by a hydroxy group. A norabietane derivative, it is isolated from the roots of Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a member of phenols, a diterpenoid and a member of phenanthrenes.
985	1.657925 2.2532825 0.5336115 -5.0156527 1.5224804 -3.1188896 -1.4975094 4.590348 -4.378159 2.3261125 3.3351927 -6.7841663 0.8797605 -2.6929636 -1.6738949 -3.4985487 -0.9974785 3.7153964 -6.412827 -0.6049985 -3.8260207 -2.820208 0.51584053 -10.040401 -1.175078 5.7430916 0.282681 5.6194754 -4.5435357 -4.2604465 0.33422595 -3.5515265 0.16063501 4.973956 4.0202265 4.6510963 -4.073558 10.84465 -1.2964227 6.295293 -2.4056168 -6.177452 -0.07843755 -1.4787779 -7.8128095 -0.10778115 -2.07935 2.3760347 -0.28280985 4.8523 4.752727 2.9259007 4.0982757 5.1012964 3.0193303 -5.1023607 1.3679186 -1.5785645 0.9677897 -2.33326 -1.275718 -8.423247 1.0322007 9.5376005 4.3451633 0.3667782 -0.84868425 -0.96968883 2.3960674 -1.4308922 0.0781942 -1.5595958 -3.268467 4.2271795 -1.318267 -0.45872593 -0.25820553 3.9226758 0.79203564 0.699105 -4.7780223 -2.0982752 0.24696568 5.5494194 1.6891172 -0.4753871 1.8076499 2.3925216 8.26464 -4.3474445 1.8518397 5.6553483 4.150523 -0.48702022 0.95072347 -0.82316196 1.0098912 -0.5712726 3.8787777 5.4600635 3.6476498 3.1946568 -3.890923 -0.5480457 -6.740561 4.530844 1.1167909 1.3648729 2.4973743 6.705513 -3.1398141 4.861076 -5.836109 -1.6058284 0.43921706 -0.95555663 -0.066709936 3.2545853 4.0504227 7.170413 7.9815 3.1193454 -5.4979615 -0.8619009 2.291806 -9.801465 4.6792526 7.199427 1.2042514 3.9807289 8.435781 -5.301113 -3.0447726 2.8278823 4.826802 -1.6316499 3.7931404 2.563829 10.647207 -0.5429036 -5.2827477 1.2319756 0.11340295 3.8820617 8.210303 -11.318362 -4.7050834 7.918359 -5.7637897 1.672766 2.3647816 -0.5356787 -5.335597 2.3305633 -4.1377826 2.788351 5.0003314 7.826857 10.917037 -0.2957469 -7.894534 1.6064334 -4.429963 -5.456103 5.414422 0.47327325 4.9207234 7.2594194 -3.5642946 5.3810773 3.22553 6.301123 -0.68540835 1.0459838 -1.9409512 -0.37317765 10.340739 3.9420078 -9.378567 -9.647778 1.4291619 0.48757786 -3.869906 1.4582651 6.086215 3.769167 -2.2913082 0.4045152 3.7810683 6.996175 2.4324715 9.216803 -2.248642 -0.52840304 -0.9916546 1.1462016 1.0621443 5.5673757 4.376352 0.8510562 -5.877709 -0.70792687 2.3228064 3.3059368 0.36820915 -6.2090898 1.0705116 0.4346267 0.1626351 0.8620142 -3.1394227 -0.1589402 4.2500267 -7.3499675 1.7247828 -1.4595758 -6.32221 -1.9894367 6.631867 -2.7485168 -2.9023256 4.6996617 -4.563916 4.1760583 -13.549801 1.7542305 -3.5531929 0.8387006 -5.3618746 5.43358 -0.22382101 1.183897 -4.7405925 -3.4426777 0.13667049 0.94274545 8.392769 0.65336835 -3.2596304 1.1664611 -0.8916962 -2.4852564 2.18394 -1.0617768 2.220829 1.5907977 2.6906476 -1.9462664 -3.5721738 4.8261886 4.945495 -1.1661396 -1.8866282 1.5907036 0.9118832 -2.227247 4.853237 -5.4167237 -5.4476013 -3.991526 1.1518768 -4.742094 -0.7877286 -3.2526798 3.56544 0.028790623 0.742845 -6.0618825 5.6220303 -2.3967688 -4.338614 -2.8573909 2.1063876 2.5959625 -0.15530112 7.661345 -3.7385807 -3.1019163 4.64588 -3.6059046 -4.685379 -0.82932436 -1.3962585 -2.4384775 6.0857387 2.5953412 1.4398218 -0.37765855 4.9901667 4.057001 7.06326 1.3306128 4.547552 -0.041796938 2.255708 -6.0167675 4.5306463 -0.6866161 4.072187 4.5172405	Hexadecanoic acid is a straight-chain, sixteen-carbon, saturated long-chain fatty acid. It has a role as an EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a hexadecanoate.
86583504	1.6358844 6.6550393 -3.8413715 -4.6697664 -5.342668 -6.199727 -6.692561 2.1116447 3.042007 2.9942296 4.03167 -7.891573 0.20129073 7.8887506 0.022203855 -2.565639 7.295074 1.035045 -9.226924 3.6800756 1.1606457 -3.747896 -4.606781 -3.017117 -2.8266902 -2.363444 0.14423308 8.104282 -4.7257996 -5.281882 0.25266087 -1.0813053 0.7267268 4.5526767 4.160828 1.0360267 -1.5829356 2.8865533 -1.7229861 0.28316122 -1.9767606 3.1153033 2.160238 -5.9923067 -1.3336773 -2.0785153 1.4363732 -2.0614655 0.27238587 0.8953854 5.239524 -4.258616 1.1701021 2.729455 -0.8549828 1.239003 -2.4513173 -3.2917414 -3.4316728 -1.760394 0.30404645 -2.6644254 -4.920801 5.503057 -3.0329936 0.88412964 1.5942574 5.9365244 -3.163467 4.7670646 1.3791792 1.2319171 -5.5891576 -1.580512 -0.9164143 -3.8737926 -5.1260285 8.647683 7.738124 10.483224 -1.9240446 -3.3836048 -0.9334323 6.213679 0.5291389 -2.2851236 3.397425 0.07989064 10.067953 -7.5493207 -3.7743883 0.10874552 -0.12595376 0.27041945 -4.450967 5.4059024 1.5851824 0.199939 -2.0384073 1.8784642 3.3249574 -8.405431 -8.917992 -0.39198515 4.7718024 -1.0119641 3.1480649 -4.7311316 -3.9557395 3.0716171 0.3488357 0.7704241 -2.9837186 -3.0042002 10.852843 -3.3015661 1.1432045 -0.82018363 3.9217272 5.569515 1.4349573 -1.4727342 -5.154674 1.7162962 3.0623453 -7.6827164 8.357864 3.6211429 0.44093966 5.0616665 5.2052817 -0.9646375 -8.009715 2.639365 12.576899 3.8103135 3.6421554 2.785698 8.149767 8.750481 -3.0795448 -1.4214004 -4.817644 0.3697283 6.6196046 -5.8734064 -5.640744 7.0442724 -4.776749 1.117789 4.8031597 -0.036618263 -13.045364 0.25109583 -1.5078651 0.80099964 7.215638 6.0314817 2.1727226 -5.5625696 -5.92609 1.3335149 -5.8353457 -2.9375818 0.7987865 -6.0706415 13.53723 4.5904207 -4.1690207 -2.7507503 -0.68779254 2.054861 7.0135493 -0.7742943 -1.6009934 -1.8537184 3.3173745 6.4267282 -1.3225132 2.9695377 0.15592441 -1.846995 -6.73509 -5.3009615 1.39939 -5.403671 -4.5861473 7.030299 -0.51968217 1.5545527 6.629689 4.3486886 0.93855715 -0.8694892 -3.1775644 0.5587697 4.388 -2.9868312 1.0278788 2.649014 0.43763292 -6.799693 0.108825624 4.6936493 1.2056773 2.0803237 3.7457924 -2.4917252 4.7770615 4.7015576 2.595713 4.496094 1.390247 0.8070322 2.2561328 1.4470698 0.81845087 1.8972052 0.3423574 1.6210915 2.803355 -7.7090073 -1.6927769 0.29758787 -8.387437 -2.670033 3.6584802 -5.8256354 -0.44926655 -3.0955334 3.729459 3.9604516 1.5007162 -3.388897 0.4979926 1.614505 2.2920105 -0.48458624 0.3464995 -2.5268753 -0.08973403 -5.758453 -6.8487005 0.8098467 -0.38141298 -5.5897293 2.2534616 2.6695366 -0.27552587 -2.2592309 4.944458 3.231467 -0.485667 0.6842021 -0.58383375 2.82175 2.8033688 -6.0727205 2.7542787 -3.4421659 -0.5602175 -6.13966 -4.8250203 -0.44632733 -3.1878622 1.055659 0.38418156 3.3985074 0.09913854 1.4203086 0.6726798 -1.2852637 1.2146468 9.304461 5.5357943 -0.70144486 2.0700603 0.5280968 -3.146931 -4.004066 -7.863387 -3.6025152 -5.2233047 0.9928441 3.1052852 -5.7601237 -0.6412291 1.0968555 4.9091306 0.47204477 2.1573539 -0.7864037 10.205163 -1.5318304 2.0069156 -9.472214 3.7354455 1.1330534 2.525319 7.354016	7-demethylmitomycin B(1-) is an organic anion obtained by removal of the acidic proton from position 8 of 7-demethylmitomycin B. It is a conjugate base of a 7-demethylmitomycin B. It is a conjugate acid of a 7-demethylmitomycin B(2-).
71464631	-2.2204103 7.7672834 -0.81564635 -11.995993 0.12876447 -15.453673 -2.4623349 6.648744 -7.3847475 2.2148633 5.18058 -11.214456 0.22650081 -4.0254974 -1.9868834 -7.6780415 0.27929682 -1.500122 -12.7729 7.300511 -10.503297 -8.005003 -3.1523612 -10.7457905 -3.076159 2.2026417 5.9659877 5.996209 -6.156798 -11.908483 -1.9126225 -5.9706655 2.14191 9.220396 2.1620042 7.735428 -0.8178477 7.451475 2.0322561 14.149703 -6.4853535 2.5533302 -0.872697 -1.914826 -15.945417 -1.2503948 1.4597666 3.4496558 -5.4085946 9.235673 9.132761 5.1257744 1.0814718 7.5251102 5.4644732 -0.9587575 4.4816346 -0.1884568 -2.1056461 -3.3501728 0.5346992 -5.3719068 9.345737 5.515695 -9.844451 7.9698496 6.5259457 3.705926 0.4065101 2.992102 2.4696643 9.408028 -10.680864 1.2362006 -6.008361 -1.462247 -6.44247 -0.21329224 2.097937 11.141535 -10.208156 -9.207836 -4.1891484 7.8890977 6.968631 -6.1801953 0.09070513 6.3206096 7.2005363 1.1453131 -1.9404505 -0.8661595 -2.2266366 7.941602 -1.2260956 1.5910304 0.8495896 -3.0034623 -9.388648 1.3974395 2.820031 1.8798871 -7.5243664 -8.640083 0.23599385 -4.4533825 -3.7861562 -1.2852066 -0.7423603 7.4287896 -7.8604894 -7.175413 -10.118181 1.406714 3.0626934 -4.2452607 6.5255795 7.99926 2.680928 8.678888 3.0662944 -1.6667126 -8.616134 -2.5214088 7.539984 -9.8578825 13.1746435 15.630628 -1.1561109 1.816547 15.202658 2.091273 -10.201641 9.69298 9.775295 -2.1627462 -5.6155195 -3.6712472 17.598217 0.035820156 -2.0089924 -4.0318494 2.5210624 10.0073 16.771238 -15.7687235 -3.0072932 6.9956093 -9.946741 1.5027883 7.8441043 -3.926368 -10.600027 3.346857 -1.7916148 1.3775067 12.003299 5.618427 10.598515 -6.9781227 -14.780532 0.10189693 -4.8421106 -9.4327345 4.1609364 -11.2849655 20.128729 5.698558 -7.241269 -0.36770102 -3.603548 5.9191766 7.156126 2.008119 1.1527078 -5.506539 18.89949 11.703172 -15.301046 -16.641441 11.773035 -4.754967 -10.154261 4.769642 9.747317 5.8501177 -8.119662 2.2994366 5.475764 7.6098924 15.117936 8.705031 4.0890036 -7.7931657 -6.9848113 1.9717817 7.1918907 5.346387 2.7331264 -3.7963767 -9.707867 -9.008026 2.3852227 7.973679 -1.4875412 -3.5263402 8.467402 4.255884 9.75437 8.083246 2.7219613 4.857799 2.2716398 -2.0333412 7.6460304 3.1690478 -12.665568 -0.7762729 7.1010127 -0.2990591 0.8599042 3.3358839 -9.453588 5.1377335 -15.588745 2.671765 -1.5870908 3.8499653 -9.999756 5.752835 1.2394361 6.2645326 -10.297999 -4.979681 2.1123812 4.630117 6.6107826 -0.8692658 -2.1114419 0.32229114 5.5255 0.43471828 -3.1280067 -1.08912 2.8829963 -8.841826 0.068828285 -1.2023863 -8.548552 3.477663 11.927099 6.842114 -2.5736809 4.895749 -6.168142 2.0200973 13.558249 -6.2831182 3.4261336 -4.5591893 1.8507338 -11.024082 -2.9655225 0.39243394 -0.1468549 0.981707 4.4316535 5.1299534 8.648257 -4.288658 -3.841636 1.4901056 6.875211 10.326819 12.270168 -3.344125 -2.2579746 1.895153 -5.2648387 -2.6468763 -10.35917 -1.9246049 -0.3765289 4.9402394 9.473122 -1.6505882 4.334977 1.3927337 6.3007636 -4.5915575 15.745738 -3.244007 8.355454 -5.8904924 -1.9540356 -10.337873 3.1866884 0.3336079 8.069135 7.04666	Asp-Phe-Asp-Gln is a tetrapeptide composed of L-aspartic acid, L-phenylalanine, L-aspartic acid and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-phenylalanine and a L-glutamine.
124063	-0.94578993 4.094451 -4.0271955 -2.9717426 -0.39782485 -4.7168927 -3.8499918 2.93986 -0.3848164 0.32139885 5.769976 -7.063266 1.6508716 9.47234 3.824403 -1.5291973 4.277471 2.5090256 -8.922265 2.339605 -1.9179133 -4.785565 1.3986219 -4.362525 2.3564806 -1.1638705 -0.8503003 7.0725737 -2.5110295 -4.1542244 -1.0273643 0.3043469 2.8987775 3.3772633 0.50490624 4.882697 -0.09655386 0.9360435 0.4261027 -1.3116444 0.5011242 1.2710601 1.3118522 -7.537592 0.42762935 -2.1984918 7.1615634 -3.3883944 1.3320434 3.9525976 5.3503046 -0.092921555 1.7272872 4.8260064 -3.0174866 1.2103728 -5.03958 -5.682202 -2.238849 -0.31381032 -3.4548385 0.41602606 -2.5761778 -0.5302955 -3.2096572 0.4763717 0.8036159 3.956164 -3.323559 5.919723 3.1356792 0.36935207 0.10582148 -0.9028537 -1.4772682 -4.2641506 -6.0296273 7.662531 9.3721 8.704736 0.8777983 -3.9140096 0.9430913 1.0265591 -1.1197367 -0.27312654 0.3953746 -3.6199782 7.235459 -4.275063 -1.430466 -4.9014845 -1.7995827 0.51146984 0.6506437 2.1751819 1.8392373 0.72158515 -4.8448424 0.8279582 -2.628942 -6.732492 -7.257648 -1.7593884 6.73726 0.1625435 -0.9260825 -3.9343183 1.1887972 -0.5379948 -3.919048 -3.3796213 -2.150555 -1.5919358 6.3188553 -2.5707507 2.752731 -1.6076267 1.8390166 5.847329 3.2179623 -0.40361863 -5.5269012 -2.3946154 7.7697077 -4.820829 5.266965 3.7605236 -1.3488075 2.0193996 3.8082726 0.9517846 -7.302661 -0.96044034 8.453914 4.509758 -0.65046203 -2.793699 2.651961 8.194923 -3.1672952 -1.7969613 -3.7918358 3.6841927 7.8437324 -5.118707 -3.2074583 0.6248572 -5.95494 0.78499395 8.522988 -3.7869594 -13.741682 2.8485484 -1.5748024 0.056756288 4.8558993 1.0416985 -2.885559 -7.206436 -0.2098372 0.89218044 -3.9948955 -1.4442674 5.884576 -3.5225444 8.722779 3.9144392 -1.9564595 -4.731733 -0.990035 -0.07992182 5.32156 -2.4405553 0.72656786 -2.6807306 4.199524 0.4696375 -2.381314 4.0035377 5.062492 -1.513874 -6.48678 -3.3449125 2.115844 -1.4982831 -6.7011147 4.8021326 -1.4287449 0.020262353 3.6288183 0.29957554 0.87974644 -1.1704583 -7.0544157 -2.8059895 3.0437841 -3.0288322 -1.2152306 -0.683476 1.2137833 -9.231688 1.6361514 2.6504636 0.8108217 1.9185375 -0.7950686 -4.145956 5.7923174 0.7104169 -0.2974033 8.729899 1.508499 2.547084 3.4778504 0.25730577 -0.47632194 4.119501 -0.2574736 -3.2490594 1.2014394 -7.4875402 -4.4937696 -1.5398039 -5.7124043 -0.7622249 7.0407944 -3.543583 1.8442684 -5.862366 4.0330997 8.801774 2.8993773 -2.9962993 -3.0545971 -0.37124896 -2.4788513 0.3870252 2.4783416 -2.744504 -0.81043327 -7.253531 -5.7003155 0.41214445 0.29166886 -4.4704537 4.1417394 -0.3949239 -2.6746986 0.8302909 2.0172915 5.625033 3.258505 -1.0904477 -2.221152 -1.1617057 2.9979143 -3.6704974 1.4502513 -6.0502763 0.2924615 -5.199935 -6.0306563 3.8805282 -5.5921764 -0.12905659 1.5158036 1.3449557 -0.37383035 3.3938894 2.576702 -0.87824285 0.032086156 9.159407 8.109904 -2.5089955 4.4031167 4.041967 1.4529229 -1.8085296 -8.67976 -7.3393774 -4.6333137 6.9777713 4.929665 -4.975636 2.0118306 0.03346543 6.7763453 1.5340068 -0.56855166 1.1843419 6.2903013 -2.5856106 1.1477723 -5.4748898 3.7779143 -0.38628486 0.9403933 5.1392746	1,6-dihydroxy-2-methyl-9,10-anthraquinone is a member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 6 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite and an antibacterial agent.
9547116	5.3716073 13.021149 4.9198933 -11.965242 3.6147056 -12.385478 -4.842177 11.002024 -6.3921685 5.923893 11.978666 -13.6076975 1.372511 -5.4645233 -3.1953428 -6.611148 -0.938482 9.55469 -19.361748 1.5547822 -11.254487 -7.1788177 -0.6517093 -21.198612 -6.5421987 10.886122 0.29695663 14.70092 -10.953496 -10.84809 1.9905164 -8.702179 -3.8513546 10.708052 13.646334 10.0129 -7.825792 24.906992 -3.4523637 10.18819 -6.480027 -12.117372 -3.0832434 -8.030699 -18.701223 -0.5729675 -3.1858366 7.134551 -1.3794782 12.442572 14.986102 6.523141 9.995868 9.6976385 10.847642 -12.728712 3.5170648 -2.094716 -2.5682633 -7.0641556 -3.034266 -19.818254 5.296912 23.435793 8.424312 1.1777179 1.3489652 -3.8016596 9.120142 -0.65752095 -0.8745694 0.14576462 -11.008089 11.536346 -4.5764694 1.2836053 -5.570291 12.077311 2.8067958 4.884044 -12.050462 -4.108404 0.1730635 10.773189 3.7513602 -0.95311445 9.832834 8.946962 23.296114 -11.186425 3.7552552 9.356536 9.49652 -1.8028805 0.036746666 -0.32663715 6.936574 -2.0922914 11.332858 11.581489 12.052736 8.809913 -10.118988 -2.7398157 -16.153378 6.304632 3.2426403 1.6418197 5.189581 17.411297 -8.288896 6.2716947 -14.696168 -2.4258149 4.895942 0.025035098 -5.4049253 5.962912 11.380054 13.979762 20.30796 6.4932976 -16.358486 -1.9954909 7.9320693 -25.762846 15.971497 20.740686 2.7380764 13.429962 19.62326 -9.419204 -9.704594 10.814949 16.589268 -3.7235303 8.031113 6.5592513 25.97423 1.90247 -12.320317 0.3707944 -1.3157626 8.913341 23.148493 -27.783543 -7.4387364 22.383005 -15.891141 4.416921 8.471797 1.8086443 -14.747859 4.3650436 -9.351169 8.045365 14.0309725 22.043432 28.338951 -3.3758438 -19.603273 2.573605 -13.166902 -12.992381 13.691201 -0.07812973 16.472101 15.0362625 -11.453019 13.342825 10.22891 17.101257 -0.9161672 0.39963982 -6.003704 -2.2357314 27.537975 11.021934 -19.282862 -22.228157 1.3219091 1.7868682 -9.97327 3.3486605 13.127749 7.974307 -1.5266471 1.9982512 9.636263 13.93686 5.0081277 24.33482 -3.2589867 -1.1570531 -1.2740464 2.2119741 3.9950418 11.6206455 5.7324 2.508151 -14.383225 -2.765583 7.988966 9.473865 5.2158394 -10.8539 1.1208524 0.7637372 0.6101163 5.3068323 -6.594682 -2.6278648 7.6178684 -14.376551 -1.9132429 0.8739163 -12.139334 -1.6240256 19.921684 -5.928322 -7.181909 9.248345 -9.375781 10.674315 -32.374607 1.9840808 -9.943988 3.1641843 -11.012617 11.572009 2.4930315 6.4421506 -10.477574 -10.189637 2.3075352 0.93966466 22.818575 0.2986008 -10.181106 0.4082275 -0.06831318 -4.0132666 6.743617 -6.391856 9.6317625 4.3766627 2.7336729 -4.8386583 -5.2311397 12.818728 10.954055 -0.7555535 -1.8272142 1.1377084 3.1138303 -4.5617056 9.812194 -16.266987 -11.146719 -5.3207746 3.5178165 -10.809449 0.9702927 -8.505651 12.718917 -1.8849998 0.98676765 -10.5834875 13.482922 -8.08893 -7.637217 -4.6581573 3.6205826 1.2290511 7.066201 23.111204 -8.251259 -13.254091 12.676186 -4.938399 -6.2492394 -3.5000155 -6.9089737 -3.9233549 16.84568 4.532796 3.9146602 -4.1648154 11.6876745 6.995771 15.834957 2.278141 13.772765 -3.3225503 7.745878 -15.237692 5.7635036 -0.5647023 8.506576 11.336314	2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as tetradecanoyl (myristoyl) and hexadecanoyl (palmitoyl) respectively. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a tetradecanoate ester. It is a conjugate acid of a 2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
72551472	12.425188 27.12843 8.438597 -13.666336 4.4730077 -28.172657 -11.611665 15.760519 -6.3578672 21.227299 32.303204 -18.635818 4.5580974 9.327968 8.47371 -14.001133 10.591791 6.933999 -41.46158 13.941648 -20.312555 -17.482298 -16.35808 -25.20401 -22.711765 13.4571085 6.4553304 29.302523 -13.074018 -20.262081 -0.7200824 -8.052038 -2.610184 18.607277 34.371887 15.801781 4.0053697 27.545975 -0.19635871 10.324238 -9.667595 -12.05925 -6.666475 -9.421394 -24.336462 4.882773 7.6454496 0.94128144 -7.636659 10.612073 31.361265 5.2636228 21.073385 15.851736 20.423098 -12.428921 -0.030315995 -0.31377077 -8.2032585 -16.239801 5.999496 -20.519524 6.4462504 25.353207 1.6342084 0.7453296 9.430492 1.4705582 10.544095 -11.257574 5.509447 3.5021045 -22.63462 8.637682 -3.0327175 6.934451 -21.430574 16.499397 11.39496 8.218631 -12.34899 -8.532131 2.0045416 19.469942 4.903857 -2.7113388 9.4754715 6.620057 26.512342 -18.399696 -1.1272763 2.7800963 16.06669 -1.2737037 -11.019482 -1.7000571 13.350748 -0.51182705 7.3330183 9.01041 14.321273 9.9212265 -15.625966 -1.5772033 -11.354182 3.9757793 1.070865 -1.3407902 13.594867 28.606945 -23.031605 -2.689776 -24.03108 -8.858169 14.346914 3.0372512 -13.07231 8.922641 21.419975 22.484255 35.081 -3.2481391 -18.326145 0.8859577 23.024996 -44.479473 37.470146 30.284668 -8.058737 32.173016 22.587889 -10.403199 -21.179443 20.224207 32.098454 -3.4709322 13.097887 -1.1367365 36.307537 19.797876 -2.901793 -5.8106956 8.250503 20.246958 34.421406 -37.832943 -8.477723 36.730152 -29.869125 -0.2017192 12.675774 -1.0889887 -31.74409 3.6922123 -8.1972475 6.2144885 14.897613 28.433725 36.598965 -14.001483 -23.299335 9.907639 -20.526337 -15.614477 20.783596 -9.306116 26.29225 23.506737 -20.914005 4.9390583 6.4901843 19.56306 9.264265 -2.7405188 1.465687 -4.119244 34.458344 11.099384 -6.129539 -10.217767 1.4450533 3.173325 -10.867919 -4.122668 18.856686 2.410037 -7.1672673 -5.27925 7.945564 7.028431 14.911811 23.383436 3.1933656 -4.55174 -3.438954 11.592343 9.785636 -0.015762713 4.2663484 2.2461975 -8.187449 -7.988855 13.0863085 15.58281 6.7968855 -2.7555459 3.7409801 -9.520304 16.172535 8.444786 -3.1275272 6.229238 9.488337 -7.2685204 3.4914606 5.6458287 -1.37953 -1.1080507 18.385231 -5.159043 -6.6951575 3.323055 -15.777994 10.14195 -33.340206 -3.776224 -13.045124 -4.015379 -3.8232484 4.4406033 3.9606247 14.872446 -5.7668147 -12.453825 4.604293 1.5458891 28.637138 -8.840157 -10.778597 -11.397533 4.0284767 -2.436832 0.970905 -10.111908 11.181629 6.2075524 0.45585564 -5.328228 -7.6053896 14.629041 22.74054 9.167973 4.9344864 2.102621 2.644058 1.4155792 15.5839815 -21.71131 -15.067591 -11.062411 4.181466 -12.359394 -7.899016 -8.062889 9.061384 -1.8394247 13.91462 -0.6023136 19.136301 -8.523261 -6.379331 3.2255607 13.053962 1.7804375 17.318806 19.717405 -0.8424561 -9.825912 10.569754 -2.259494 -5.2392144 0.9186083 -13.781519 3.3232958 20.545906 2.0337002 1.3119336 -13.1923 14.464783 4.9272127 19.899221 2.9003575 18.328363 -6.7475343 9.419981 -15.608509 -0.09018149 10.455379 5.6038165 8.53377	(2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA.
5430	-0.050878413 6.1201186 -3.034609 -2.2084155 2.3161192 -3.339547 -5.5030904 2.247151 -3.173542 1.7453699 2.520362 -3.8329506 1.5495359 7.467455 2.6174123 -2.8161237 0.36673036 1.4191046 -5.524849 3.3799078 -3.4178512 -0.28599086 -0.45291424 -3.7407568 -2.6330984 -0.64546967 -1.7228081 2.668202 -0.8499942 -2.4707832 -0.8577748 1.8177006 2.4412217 2.8468826 1.2988858 2.7760317 1.9169118 1.0001224 0.2847164 -1.4316252 0.13364285 1.9336398 -0.1800878 -1.0585797 -2.148935 -1.7434019 6.2531257 -3.4232662 0.2584892 0.13075066 3.481478 0.3514446 2.6055305 2.640798 -1.216741 -1.2873658 -0.57952803 -4.448294 -4.225858 -0.3757307 -1.2562486 -0.35332686 0.6361561 2.0042627 -2.394711 0.8673122 -2.8497968 1.1726533 -1.9001778 1.2299728 -0.12230411 3.0735812 -3.332996 -2.0260975 -2.243997 0.11976963 -4.337544 3.5851915 4.3040376 5.0535007 2.3398278 -2.532241 2.8694677 1.155581 -3.2406492 1.5364563 1.9278942 -0.50697386 4.0504217 -2.4751751 -4.354596 -5.4283204 -0.32182658 0.82208544 0.32509387 1.5288525 -1.0830367 -0.5372298 -3.4361572 0.84971344 -2.071513 -4.620522 -3.6285243 -2.626188 3.8985498 -0.30513495 1.2505152 -2.140492 0.12386052 2.106078 -1.7323931 -3.5072885 -5.038079 -2.637707 4.922288 -3.264821 4.191176 0.9501116 0.77047443 4.8766565 3.7423518 -2.7960463 -6.0572147 -0.6451515 7.4380875 -4.524997 6.69873 2.2726498 1.1750007 1.9620929 4.284935 -0.8247038 -6.2894917 1.5184729 6.2865276 1.4039855 -1.2203345 -4.6712847 0.8329404 4.3179226 -2.5207171 -1.167566 0.17645293 4.547948 6.165144 -2.7762043 -0.9900598 1.9707177 -7.0262256 1.8728994 6.279252 -1.9500563 -9.753138 1.0254412 -1.598904 -2.6699972 2.017754 0.8099815 1.1764355 -7.983633 1.3308438 -0.20208278 -5.260298 -1.9921147 3.1054254 -3.2443824 6.6846824 1.8830401 1.6600043 -1.5369638 -2.069446 -3.951924 5.7037926 -1.4276974 3.6829717 -2.9078267 1.8862838 -1.4332405 -1.2853409 1.0311483 5.568083 -0.9685672 -0.513831 -2.2791755 5.39399 -1.837483 -5.0674925 2.8252254 -1.3281319 -1.8862064 9.906173 -1.8676682 -1.5365474 -3.3230033 -3.6691773 -2.0656047 0.9763428 -1.9141057 -1.2004555 -2.0000043 3.2054572 -7.218614 2.2405288 2.1085725 0.28233302 2.3456228 -0.35343605 -1.7739698 6.3271995 2.0117543 0.39297175 7.0854263 3.4651759 4.7025294 5.1793222 3.9399714 -0.574524 3.3658319 -2.628237 -2.5308619 2.0368626 -10.036886 -3.8379092 -4.196511 -6.342651 0.45011607 5.6119003 -4.997104 1.8646016 -3.2082808 -0.50548065 5.0311675 2.2997117 -3.1967673 -0.9315569 0.8057234 -0.63041615 0.666266 3.3323998 0.23106751 2.403617 -6.1472497 -2.9650004 -0.71500444 -0.26210526 -1.2877241 3.2088594 0.47802162 -1.343188 2.3418381 2.1709342 3.5204651 3.1448195 -0.54121387 -3.048542 1.5320091 3.200667 -3.4251895 0.4101649 -5.772455 -1.2009627 -1.8268595 -6.599843 3.944226 -4.9380183 0.21462977 -2.5951827 1.4194673 0.4638491 3.6630163 0.5075775 1.2750807 2.2890224 4.547769 6.9908686 -4.294697 4.26515 2.701638 -0.7139516 -1.4960831 -2.6574032 -4.85088 -2.0567565 4.75862 1.3645648 -1.8898238 2.9134812 -0.9410472 1.7828774 -3.4305873 0.6484526 0.83041173 3.6437073 -2.6188798 1.3514516 -2.6503124 -0.09201105 2.982291 -0.3092094 0.8371866	Thiabendazole is a member of the class of benzimidazoles carrying a 1,3-thiazol-4-yl substituent at position 2. A mainly post-harvest fungicide used to control a wide range of diseases including Aspergillus, Botrytis, Cladosporium and Fusarium. It has a role as an antifungal agrochemical and an antinematodal drug. It is a member of benzimidazoles, a member of 1,3-thiazoles and a benzimidazole fungicide. It derives from a hydride of a 1H-benzimidazole.
5377791	1.5944726 7.218129 -1.1565565 -2.519283 2.2829735 -4.2479644 -6.748524 1.0566651 -2.1194944 0.38510913 9.010439 -5.5035796 2.5429213 3.8712618 0.93828964 -0.32005987 2.9879851 0.59947807 -11.679745 5.495077 -4.636604 -3.0477967 0.73054415 -5.4158764 -3.500352 -0.33634084 -2.509215 7.301694 -1.6608642 -5.2728133 -2.3249252 -2.6768036 2.8659875 6.1974673 3.357085 5.1851416 1.6307012 4.3868823 2.2178211 -0.513795 -3.6296122 -0.20851913 -0.841731 -6.9678226 -3.4881246 -1.9653156 5.1662607 -6.000463 -1.4752412 1.1358217 6.868237 0.43289897 4.687951 4.2414393 3.5815904 0.21105966 -4.1717534 -4.4949417 -6.2552953 -1.5862659 -0.5019293 -1.9107466 1.4625967 7.830471 -0.17272708 2.6626856 1.5451673 1.3353914 1.4296631 2.6325674 0.83129025 4.2016745 -2.7834575 0.95906955 -1.6829323 1.2764187 -3.405474 5.0020742 5.716729 5.727945 0.6022884 -2.2527516 -0.16402844 0.14924237 -1.9291972 -1.3851564 0.55898744 2.667877 9.184096 -1.5580628 -1.3488129 -1.7944449 2.6280153 2.9047375 -1.6072584 3.1740353 1.8714997 -0.42682427 -1.0622168 1.3072244 3.6443996 0.14896421 -5.605693 -1.846635 -1.586377 0.45484945 2.1493392 -3.7997067 0.14879194 6.820708 -2.4265015 -4.8045754 -5.398948 -2.1830559 2.0459907 0.58463734 0.7625069 1.8083124 0.5420467 1.8365306 4.880191 -4.744026 -5.382826 -2.0194545 5.039156 -6.3674736 7.150978 3.959821 2.0008194 4.1141033 5.0606914 -2.6525068 -8.339838 7.9091835 6.606713 3.4087849 1.2159758 -0.3762175 5.338841 3.7453213 0.5572957 0.079293564 -2.3368425 -0.3245027 7.1216393 -9.810749 -2.422833 7.058516 -5.261856 1.6739985 3.8710568 -0.43425202 -7.630553 0.58130157 0.785202 2.0867653 5.484389 3.6632817 1.9159373 -4.448484 -3.7091331 -0.88025624 -7.053397 -1.5694072 3.7602177 -4.6035247 11.694555 5.763694 -7.339847 -0.026510026 0.6684894 3.2162557 5.3995786 -1.1823272 1.7153733 -4.220062 7.327094 -1.4296308 -1.75615 -1.3322909 3.5061402 2.1119492 -4.0854864 -2.8412228 5.324052 1.3399038 -5.6366405 1.7281424 -0.97979355 -0.5516001 5.956307 3.633637 0.49939638 -2.6076841 -2.3033452 -1.075186 3.2740602 -3.8593366 -2.5375612 -1.1311477 -1.1892717 -5.739437 2.8996053 3.1818693 1.8976918 1.325405 -0.8637073 -1.280118 4.1133385 2.8362327 -5.194517 3.5560358 3.7184243 -0.64419 3.3635693 1.455559 -3.4774249 0.4682987 2.9574544 0.55607647 1.7196159 -4.601031 -4.831657 -0.16637972 -6.587077 0.6792463 0.9592656 -6.040512 2.3581176 -2.936774 5.154431 7.135192 1.0586421 -2.9073527 -1.2493033 2.0808942 3.4526172 -0.8720249 -2.4564276 2.3112648 0.46773928 -2.4930556 1.9465625 1.7712497 -2.0374432 -2.6225634 4.5686235 0.041148286 -3.6406572 1.0839183 1.1067185 2.743908 3.3123505 -4.1753354 -2.9682307 -1.2190102 1.843188 -1.8798124 0.66871744 -4.3829055 0.51978177 0.25352174 -3.9282875 0.11522428 -0.34205762 -2.2374284 -0.16385797 0.39862892 2.1054173 1.5071845 2.1180336 -2.875878 4.7015133 2.6727722 8.379969 -2.4848237 1.0204469 0.9824846 0.0019163638 -0.33026448 -4.660231 -5.7751055 -6.3433285 4.17925 1.6791933 1.6577755 4.997129 -4.165225 1.0930963 -2.3360987 3.248081 3.5938504 1.6930168 -4.8956957 6.289707 -0.03643038 -0.94305867 5.2047296 -0.64278847 3.7590344	Chlorfenvinfos is an organic phosphate, an organophosphate insecticide, an organochlorine insecticide, an organochlorine acaricide and a dichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical.
42607813	-0.17164883 5.490709 -4.562391 -5.4857845 -1.8542361 -8.492049 -6.1340294 3.6246397 -3.651284 5.1358924 7.7318587 -7.2833567 4.4801626 10.803814 5.9817743 -3.2996423 6.575846 1.1101142 -13.400102 0.20232055 -2.3594398 -6.8258076 -2.84763 -9.665722 -0.5880391 -1.6392262 1.9293926 14.720181 -3.9353526 -3.450736 -0.9691836 -1.2598028 5.0408483 3.2084527 4.6247993 4.5350294 2.321576 2.3952363 -0.43552768 -2.812468 1.558228 1.0064161 2.4127681 -8.529957 -2.5171137 -3.1987343 7.319284 -3.864984 0.316122 6.501221 8.0680275 -1.4541184 6.7358694 7.325134 0.25353712 1.2202746 -7.4693065 -5.8630395 -3.910933 -2.990834 0.75302553 -2.7612176 -2.8095188 6.220134 -3.265408 1.024471 2.3938282 1.0872014 1.6146061 3.7291205 4.2198143 2.2483032 -4.447843 1.4257445 -0.79996073 -3.4665477 -8.879166 8.87858 9.291704 3.0397704 -0.7941046 -3.76828 -0.6898644 0.9624871 0.66034424 -2.1531317 0.20104766 -5.5854464 9.7049055 -3.90039 -1.1743166 -4.942267 3.038592 0.81954265 0.09746732 1.8133677 3.0886524 0.6756805 -3.7321384 -1.6997049 0.50145054 -7.99306 -10.503261 -4.048554 4.5670543 4.6860895 -1.540109 -4.2828283 4.086374 0.31039584 -4.5294676 -1.9400002 -7.2165813 -3.1783183 5.7607985 -7.1765823 0.96424574 -0.09674159 4.485802 11.251242 5.5718536 0.8271033 0.22136348 -0.4062358 8.864515 -12.477012 7.966852 7.860133 -3.0679302 6.349594 5.3843684 0.6785089 -11.562723 3.0336804 13.052679 3.6875243 -2.1415257 -0.8098434 9.518586 10.98322 -5.6242065 -1.4720234 -1.4078829 8.309335 9.914588 -14.914443 -2.6190698 1.2990903 -12.301815 2.3358443 4.8275843 -4.08951 -18.611666 5.6780205 -0.21953341 -1.4354119 7.0192966 5.314054 5.11404 -10.541135 -7.9359007 2.614589 -2.341673 -7.4212346 5.740622 -1.7682168 9.814415 8.439338 -6.010541 -4.8371944 -0.020810053 5.7640834 5.432241 0.6459486 -1.7976613 -3.7070792 7.4474964 4.5901275 -5.854135 1.7007086 5.4811845 -1.6328558 -11.844517 -4.0248723 6.5104628 -0.46350974 -7.265702 1.3998976 -0.40308726 1.4082273 4.3645506 3.8244336 2.9403358 -1.5279654 -5.09015 -0.15784883 7.928071 -2.1202552 -0.05954048 1.9694104 2.2817852 -9.622596 4.0251837 5.8265605 0.5854692 0.09587406 0.59460783 -5.1651864 6.90978 1.3188245 -3.892688 7.2969236 1.4987123 -5.52185 5.2169104 1.3503813 1.6310731 1.112464 2.1080484 -3.9492717 2.8335152 -4.631146 -8.014825 0.9426906 -10.304381 1.4489701 3.9236152 -1.1608963 1.3873957 -2.0756786 4.6495423 7.52423 2.214826 -4.0899825 -1.4111081 0.01285392 -2.0479276 -1.8551798 -1.313038 -6.9237595 -0.83676034 -4.429416 -5.466037 -1.7589612 -0.5881672 -0.6143613 2.74239 0.23050508 -3.8212836 4.157303 3.1593053 6.8431873 1.7992499 1.0886213 -2.6688592 -2.1455238 5.920699 -8.017537 -1.2801688 -5.584816 -2.6840236 -8.514984 -7.147745 3.12494 -8.273884 3.0477464 1.6132822 3.3434741 3.0303237 3.6607728 1.1471893 -3.3800368 2.1430402 11.086774 7.2465186 -0.2980498 3.6459332 6.357963 2.814952 -0.106024854 -15.095697 -1.7941391 -7.9769297 6.111273 6.394607 -6.195793 1.1464207 -1.0155011 12.520114 4.336009 3.8540325 2.357066 9.632353 0.28125882 0.2856449 -7.870544 4.3847866 -1.071814 2.4733908 5.0437903	(2S)-7,4'-dihydroxy-8-geranylflavanone is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at position 7 and 4' and a geranyl group at position 8. It has a role as a plant metabolite. It is a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
5280781	-3.1678252 6.9998817 0.98667836 -3.2833135 0.77642405 -15.915627 -6.217902 2.6468477 4.2557344 2.5245237 6.3015347 -10.381665 -4.3825836 14.341471 8.214002 -2.3329604 6.6024566 -3.2005777 -21.121862 9.677884 -6.419991 -10.466156 -4.7716393 -8.382186 -2.8766992 0.09781784 -0.96309733 9.659011 -2.190653 -5.2174883 1.0386161 0.39060006 5.9006195 6.548583 8.062845 3.7432346 -1.8104709 6.237413 1.8357705 -1.8105526 -5.6849127 4.038439 -1.2018342 -6.5547094 2.1892195 -3.834663 7.6238613 -1.9124244 0.8623897 13.869473 9.534502 -1.7195472 7.135075 3.6518111 4.240005 1.4968073 -6.6154857 -2.2606804 -5.5703344 -1.4588689 -0.9864173 -4.451177 -3.3031852 3.1734416 -2.9410129 -0.019094706 1.9386703 2.837092 -1.5766644 1.3216269 1.9661945 1.5925145 -3.5130634 3.719338 -2.169751 -6.343248 -13.298675 14.948575 6.2459626 8.408984 -1.3311414 -7.84039 -1.0306377 0.31478655 2.5034745 -1.1656017 3.4235005 -1.6383587 12.320146 -6.2067914 -2.664491 -7.7427793 -0.779767 0.84592485 2.707485 -1.9363575 5.21382 1.9909135 -4.007004 -0.74481046 0.66174984 -7.1072035 -11.819471 -1.982851 9.61134 4.289538 0.4717915 -5.8083453 3.1111093 1.4537184 -6.6917357 0.061999395 -1.4552023 -2.419706 13.59842 -8.210032 -0.25147498 0.98325646 6.902452 9.367715 8.042137 0.6545048 -9.5732 -3.1734722 9.995669 -14.767853 11.238372 8.260666 -9.080434 4.628418 3.01466 3.310652 -10.625503 7.1467056 18.11955 7.557134 0.4733951 -5.6409717 7.299452 12.993825 -6.800976 -1.3486102 -0.1260876 6.059799 19.198236 -9.036184 -4.254973 6.372605 -10.723893 2.334659 13.742692 -2.2576642 -16.902987 3.6350422 -3.6109047 4.5672503 12.41227 4.457175 8.550274 -10.513621 -9.401375 0.94259214 -5.368626 -3.8152537 11.950854 -3.8635995 21.969791 7.358285 -6.4588203 -3.633598 3.7376835 5.3870416 9.34859 -3.979403 0.8248897 -1.8364581 8.631296 5.133275 -5.391775 2.5625002 0.41091102 -0.08172888 -12.3795 -3.5689783 3.946549 -3.4373736 -4.1095057 -0.04189489 -0.4568014 -0.3567751 8.078838 -0.7970258 1.7496006 3.0873044 -6.3951163 0.5830844 4.290735 -1.0434545 -1.3730818 -0.86717784 1.8381593 -8.950966 3.808404 8.127727 2.0055428 0.7963888 -3.7825656 -1.2153542 5.050067 5.54857 -1.8501986 5.431066 -2.6001513 -1.01248 2.5861285 5.1031814 -2.3179853 5.005936 0.7634295 -7.128358 1.5555437 -10.235313 -6.3744607 0.5039984 -6.7759113 -4.817563 5.2392793 -2.169981 4.835581 -3.9068465 3.0985672 10.411041 4.1971874 -2.3926737 -5.903919 -0.8718295 2.057005 0.88709533 -4.6385593 -4.41537 -1.3671781 -7.64739 -5.5740504 -0.18073085 4.2804103 -1.4534842 4.8350825 -3.1672177 -4.42199 0.8350707 1.9622766 6.630715 1.8361828 1.1777438 -0.78760195 3.599428 2.636077 -11.523411 -1.3042811 -5.513885 -5.0625963 -7.3218064 -3.8540344 5.790988 -7.191648 -2.1208978 0.5529944 2.1142337 3.1059506 4.844548 3.8541694 -2.531324 -0.03743633 9.669492 17.300987 3.9741964 4.1478477 1.8904407 4.8176184 1.5905898 -8.197768 -9.472135 -5.3365064 7.453487 8.653401 -8.345142 1.0009471 -2.549794 12.7737665 3.252553 1.3792491 -0.18755189 15.674016 -2.5583966 4.6365423 -10.208819 1.1639419 -2.6609724 4.4713664 7.5896096	Biochanin A 7-O-beta-D-glucoside is a glycosyloxyisoflavone that is biochanin A attached to a beta-D-glucopyranosyl residue at position 7 via glycosidic linkage. It has a role as a phytoestrogen and a plant metabolite. It is a hydroxyisoflavone, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a biochanin A. It is a conjugate acid of a biochanin A 7-O-beta-D-glucoside(1-).
24916886	2.055874 7.959888 1.558438 -1.7446574 1.2112503 -12.743635 -2.6228023 5.7348013 6.2519183 3.3555114 4.626104 -7.047984 -4.3311806 5.3375225 1.5092224 -4.2521176 2.158944 -2.4162064 -14.505573 6.035371 -6.6633177 -8.148165 -9.812443 -3.9707382 -6.413232 1.4841467 -0.9289293 3.8016267 -1.1932491 -6.713777 -0.21700595 -1.3047758 2.7864456 4.4472227 9.714216 1.4275213 0.31908277 5.5890903 2.0991957 0.042354777 -7.6774936 2.4947298 -0.9908297 -1.3907013 -4.7464767 2.240264 2.710243 -0.0676004 -2.1088176 3.6743517 9.032016 -2.490969 5.8075304 4.267661 7.95045 -1.3890431 -1.4691463 -1.9575144 -5.7338767 -3.2139995 3.198271 -4.143388 1.5505064 2.5907545 -3.1954086 1.8143333 2.8878298 2.345624 0.4928537 -0.8739096 1.7877977 2.7983599 -7.2387977 0.45321625 -2.5051146 -0.54002666 -8.275472 4.5476985 1.4167961 3.3792486 -2.9021368 -6.527024 -1.56056 1.6072645 0.50964385 -0.7763759 6.1875086 4.3894196 4.136341 -2.5079334 -2.947388 -1.2056128 0.8520781 0.078501776 -3.94415 -0.032892335 6.660504 -0.45306715 -0.41306108 -1.3808538 4.3416357 0.5339112 -7.815693 -0.5410957 1.614329 -1.497892 2.7623847 -1.7134275 2.2762694 4.9211307 -4.8729525 -0.45091832 -0.8907405 -1.0489922 10.441411 -1.9745783 -0.49655712 -1.157397 8.251827 4.539481 8.67156 -2.8629074 -11.729137 -0.5570192 4.7065945 -8.83294 12.396622 6.5992312 -2.1449006 5.984037 3.0135975 2.3089595 -7.821279 8.833508 13.413566 3.1033516 5.912805 -1.2157084 9.877148 7.085626 1.1563252 -2.101254 1.7979139 4.430764 12.097944 -5.109177 -2.312061 11.583181 -6.9654155 1.2770504 7.5156054 1.2548515 -10.371893 -2.150235 -0.4100715 3.5171049 9.938624 6.1810246 7.7746053 -3.3547993 -7.007998 0.27500945 -8.142647 -2.6289876 2.9357276 -7.848346 16.219027 3.8931887 -6.852928 -1.0532347 3.2497704 2.5108979 7.541113 -3.3686156 0.9156677 -1.4341627 6.0591974 3.758429 5.210852 0.5675839 -1.8083977 0.8045397 -3.7409005 -3.428558 2.9110117 -3.4877985 -0.024754286 -2.8604777 1.1047326 -1.4339665 7.4441724 2.860618 1.0947684 1.754618 -4.530016 2.8138177 0.47900188 -2.6070585 -2.40392 -1.2397408 -3.2861648 -4.172996 3.754409 7.967754 2.5726204 1.9679682 1.8475388 -2.2891624 5.2198396 6.1733365 0.8992033 0.545211 -2.6992157 2.7398229 -1.1407704 4.351791 0.11292288 2.461198 3.6891415 -1.550735 -1.3605986 -7.4424663 -3.9686158 2.784159 -4.9670258 -6.350173 -2.27005 -3.1343071 0.91216964 -2.409697 -0.85839623 5.063672 -0.13309717 0.9048899 -1.0283079 0.311707 7.964297 -2.3425202 -1.8137789 -2.1201696 1.4832243 -3.7902565 -3.6820729 -1.1820449 5.5361614 -0.91374826 2.132483 -1.1244378 -0.588549 -1.831032 4.899626 3.5282393 1.0263608 0.98452044 1.3004485 6.1328998 0.10709966 -10.0157385 -2.571083 -2.1208665 -1.6641324 -2.0831833 0.6400254 0.98154974 0.9438243 -2.4593925 1.349356 3.1999376 2.596681 0.12188928 1.0515741 4.0259395 6.3792295 -0.06948632 10.295924 3.6934013 3.6244178 -5.958252 -0.20885473 3.2396529 2.534682 -5.1837792 -2.7811384 -0.6197474 4.487403 -6.490919 -0.54097146 -4.7394323 2.7397275 -1.6017439 5.6598554 -0.7972675 7.3885446 -3.1908789 2.6106646 -6.403947 -3.0305326 1.5003077 1.8722411 3.5628881	5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate is trianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and an imidazolyl carboxylic acid anion. It is a conjugate base of a 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid.
6991994	-0.13280666 1.4153026 0.540363 -3.0576274 -0.6241468 -2.9689827 -0.23414141 1.9259324 -0.85325706 2.1035588 2.0512772 -1.5351112 0.46432766 -2.4257298 -0.56479084 -2.9703734 0.19635713 -0.8566478 -2.875959 1.115232 -2.8816338 -3.5378542 -2.2819061 -4.2497373 -0.74632645 1.8699603 2.8616052 2.384064 -1.1573997 -3.7790425 -1.3059562 -2.963238 0.46288696 3.0574827 1.4478213 2.2897406 -0.041224957 4.022088 0.49089378 4.312222 -1.5499135 -0.60560393 0.30875283 -0.5802442 -3.1623893 0.69868803 -0.22456664 0.761722 -1.3327283 2.324792 3.032494 0.43990463 2.2742577 3.0283792 2.8462238 -0.8160127 1.8668119 -0.18870616 -0.19705832 -0.9177496 0.95083535 -1.2330056 1.4035122 1.4247082 -1.0731003 0.6879138 1.9254844 -0.30635905 1.1443074 -0.26419613 1.2123052 1.5414774 -3.5368464 0.033558145 -1.9836411 -1.037264 -2.3637874 -0.3775953 0.56547093 0.81627184 -2.8576157 -3.315908 -1.7175068 1.5230498 1.889466 -1.134552 -0.5378789 1.9545088 1.6001649 -0.36189264 -0.9036317 2.3002517 0.40522125 2.5185378 -0.8033973 0.051591784 1.7553829 -0.7389797 -0.10912202 0.14648366 1.8244948 0.13169882 -1.9068503 -1.2724264 -2.246488 0.1593737 -1.1527245 -1.2535596 0.7549883 3.0783126 -2.379265 0.07012016 -3.1232088 0.021853939 1.455659 -0.95036554 1.0392295 1.138818 0.41984785 2.9352179 2.7384589 -0.34329212 -1.3369508 -0.976203 0.52738595 -3.33127 3.2129722 2.88947 -0.091933884 2.5362012 3.0680091 -0.41576523 -3.1063182 2.4574673 2.210768 -0.09923905 0.14669257 -0.23307389 7.0503163 1.4478428 -0.73458016 -0.7333158 -0.07685718 3.599944 3.6604047 -5.482235 -0.7129451 3.0753243 -2.2521327 0.57602185 0.3650288 0.20848742 -2.7522593 0.98292077 -0.22967765 -0.39356583 3.7965531 2.295541 4.301136 -1.2166573 -5.4147487 0.51942587 -1.607896 -2.8199909 2.1119227 -2.6410913 2.4657092 2.7353828 -3.833235 1.6984978 0.5208757 2.1391847 0.8426626 1.0317495 0.059362486 -1.2093945 4.4938307 3.925468 -2.4321976 -4.156702 2.373912 -0.32450172 -2.1054368 1.8797766 1.7497249 0.91311854 -1.8884562 1.0244775 0.72018373 2.142433 2.7511606 3.729287 0.13067988 -0.14631937 -1.8896556 0.5251006 1.8882159 1.8954784 0.96303374 -0.68651617 -3.220902 -1.032618 1.3329092 3.592749 -1.3528689 -1.4989172 1.6139781 1.3015132 0.96145123 1.7945411 -0.7629742 0.012032911 0.58085126 -2.0669346 1.9254873 0.16241378 -3.1528442 -1.5364758 1.7608768 0.92512643 0.32628566 2.9946415 -2.8885903 2.3617926 -3.8190813 0.4008505 -0.062129132 2.2666988 -2.2100484 1.1034449 -0.95788276 0.7578633 -3.2745676 -2.2962523 1.5042375 1.0876637 2.5492125 -0.77608144 -0.8139425 0.18521667 2.1181855 1.1914825 0.046774685 -1.2289683 1.3116021 -1.2983589 0.9496315 0.2080462 -1.5718136 0.9454055 3.7942321 0.59106845 -0.23244801 0.880816 -1.2115604 -0.42833337 2.9538982 -1.7345376 -0.273372 -1.9104177 1.3012817 -3.3257256 -0.2653453 -0.97422916 0.15667486 0.9895879 0.6423577 0.7006894 3.2564113 -2.1806655 -1.6208901 0.5145209 3.7353587 3.2843955 1.7301615 0.44198787 -0.21057855 -0.6948881 -0.22698563 -0.23749706 -2.7344062 0.894679 -0.035064876 -0.9852116 3.1470103 -0.52498347 0.6587718 0.12617242 2.2790072 -0.2544914 5.8850183 -0.038215335 2.3150985 -0.48417515 -0.1546232 -3.9700577 0.57136613 0.58937705 3.4339366 1.7048941	4-acetamidobutanoate is a monocarboxylic acid anion that is the conjugate base of 4-acetamidobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a 4-acetamidobutanoic acid.
446965	-1.7917958 5.116591 -2.244795 -3.0610423 -0.12471871 -7.3631635 -7.425943 3.0532086 -4.2534738 3.1974611 4.664219 -5.587515 2.1056108 3.1850603 2.1820061 -4.1103053 4.8778806 1.2838901 -8.702809 4.6866703 -3.0374653 -1.0746053 -2.2515178 -7.381678 -0.45557165 -0.13662106 0.6318374 7.0103054 -3.3938327 -9.014929 -2.4992409 -3.890703 1.8246422 5.2341504 0.47940353 3.7746584 2.9928837 4.6416807 0.39068228 1.6724734 -3.8391106 2.5901256 4.364918 -3.9386399 -5.995149 -2.2371078 6.0348334 -2.1536245 -1.4284441 -0.076456234 7.18995 0.06706166 3.5608294 4.1644955 -4.285339 -1.2594265 -0.8796319 -2.9514797 -4.114634 -2.920043 1.1272376 -0.040053934 -0.12490785 4.6713133 -2.14317 2.4237578 -0.1789405 0.19921488 -2.1025357 3.3853302 0.799247 3.5845976 -2.9928658 0.6630271 -2.790639 -2.3443947 -3.637331 3.8421335 5.862375 8.246516 2.843395 -4.033317 -1.3274474 6.3114853 -1.9400761 -2.9747393 0.9216667 -1.8430483 7.566397 -1.2017417 -1.8131632 -5.4613504 -0.49861163 2.7907057 1.8013154 3.285945 -0.13959904 -1.5529183 -7.2096114 1.1719465 -1.795514 -2.0840056 -4.1446786 -0.51605546 -0.14755595 2.5017169 0.9134067 -4.385126 -1.0866952 4.937622 -1.8312789 -3.378022 -4.7667017 -4.455274 5.588254 -2.657004 2.794776 3.666334 -0.32345998 6.668117 1.2001103 -2.6993272 -3.814023 0.4423363 7.168244 -7.274381 5.7733817 5.6354833 1.6310476 3.4292727 5.5677667 -2.003427 -8.216215 3.1557097 7.068271 2.5999599 -2.6975095 -3.961903 4.799662 4.950451 -2.2473428 0.9374861 3.550538 3.121299 10.529308 -8.073147 -5.8252788 4.2567925 -6.1304607 2.2123888 8.2605505 -6.5052266 -9.225261 2.304085 -0.7274352 -0.90959954 2.4801621 2.5756974 2.9313898 -5.238494 -3.280599 -1.0005722 -5.8359923 -2.46171 2.874668 -4.8512616 12.619824 4.65994 -5.625206 -3.7559164 -1.8576962 -0.24049371 7.902311 -0.27500543 4.266923 -4.3585863 6.3093905 2.2810452 -9.081586 -1.5619162 8.135113 -0.68676883 -4.5765896 -0.980546 5.469122 1.7001091 -8.710184 4.9564385 -2.6215553 2.3562913 11.2619 -0.57454103 -0.9281677 -3.086921 -3.9195158 -1.6153855 5.5773315 1.3860829 2.230497 -0.31569308 2.1381037 -8.222529 1.8901246 3.3760812 0.14368142 0.4698878 2.8265905 -2.2967832 6.0712323 3.7881565 -0.5059442 8.465252 1.2148746 0.5381283 7.1668644 1.2146853 -5.3145227 2.370887 1.0289837 -0.8899195 5.0279574 -6.2191677 -6.614915 -2.8431172 -8.171197 1.8872833 3.9666164 -0.9568458 0.65216845 -0.081871316 2.068941 9.535163 -0.11345118 -2.4563334 -1.4829254 0.92311454 -1.3886719 0.78404874 -1.4515446 -1.5896406 1.8193012 -5.7763767 -5.2362266 1.6643506 -1.9897872 -3.9925802 4.912447 -0.27609923 -6.954917 2.3251483 5.6532717 7.102868 5.1273265 -1.6131059 -4.1542234 0.12378368 5.33066 -3.8893306 -0.040207177 -7.716013 -0.085535705 -4.172641 -6.575715 0.8358986 -4.852847 -1.3498799 0.6793518 1.7805846 3.056327 0.2912509 2.3029065 -2.6264865 3.2711966 12.162423 11.03464 -3.9315054 0.9011593 7.150412 -2.878248 -2.4446166 -9.273776 -5.608505 -5.874557 4.7076526 4.4361362 -1.3621317 2.3242874 -0.67570144 4.5156646 -0.77852046 6.344994 1.403537 9.602565 -2.865046 2.2306929 -6.6114864 1.5742443 1.9069874 5.1264777 5.6516495	3-{[(9-cyano-10-methyl-9,10-dihydroacridin-9-yl)carbonyl]amino}propanoic acid is an N-methylated dihydro acridine carrying carbonitrile and N-carboxyethylcarbamoyl substituents at C-9. It has a role as a hapten.
16212357	4.0266366 -4.488255 -4.5015955 19.78194 -25.026299 -6.742285 5.8786917 -10.834792 -10.802727 51.745564 6.764958 -10.832554 19.352541 9.460796 -0.11807953 2.2239578 25.291714 -8.185416 -27.957415 5.0712094 -13.755637 -6.2662263 -4.134515 -10.636589 -31.81134 10.962006 -5.2631793 24.045645 -6.1715107 -19.149174 -24.21156 18.85992 3.609398 34.50922 10.047976 -2.8180625 12.16143 13.511096 3.618448 23.574503 -6.705743 -16.358305 13.079357 2.2272072 -13.455422 -0.37947142 14.321009 -24.308367 -37.023605 -21.560469 37.174152 8.320201 18.028086 6.002372 23.076162 49.221157 -8.263533 17.550812 7.0514393 -19.860882 26.675861 -30.942257 10.261926 40.41784 4.029345 2.8650393 9.811536 0.27567893 6.770483 2.9100919 10.684381 11.673175 -41.0939 7.087579 -12.769957 -5.990174 10.565157 -8.442185 21.896431 -10.140024 4.1506953 3.5068734 9.958973 21.120289 -1.1690193 -9.380378 22.760704 25.986326 21.007572 11.813856 -2.3950317 -22.383074 1.8071504 10.06307 -23.119282 7.2329984 27.859589 -9.895114 4.2690754 24.708277 35.02434 10.395788 1.7975339 10.065151 -12.613605 3.4787304 -6.3869224 34.811756 11.326962 45.670403 -17.18108 13.474212 -19.548111 -27.971102 -18.82604 22.763027 -13.260403 -2.5977888 7.4134083 4.187193 0.41434717 -20.605045 -10.988954 -16.97364 -8.063611 -4.337903 18.873716 14.795265 1.489586 41.11756 2.205708 -24.001974 -19.292356 4.4113145 9.657944 -5.12551 3.0216093 4.851221 10.0047 -26.046156 -17.573826 21.49525 30.959856 11.766511 17.014189 -31.669973 -21.020689 19.507477 -14.413666 -3.9832017 -23.900118 -37.268707 6.836671 25.968447 12.421479 13.208333 -2.0616755 20.60198 0.35483465 24.38141 20.124039 5.3726025 -22.515028 12.771231 -29.306345 6.0580397 28.664082 21.627914 0.41839814 -21.88936 7.934515 9.202195 9.829116 1.3260509 20.965628 -26.332119 42.87501 2.6574414 -14.03165 11.297945 0.652785 9.904333 9.74725 -13.704444 7.3347473 7.702398 -32.597057 4.4255066 17.856771 -13.148043 30.612385 5.5847034 15.643102 -20.064623 24.62761 20.82803 21.103725 -11.985598 10.339159 1.4759175 -10.8025675 8.4740305 17.85336 1.3413873 3.2638974 -23.606005 4.052772 -17.759546 15.424792 -3.616887 11.650475 28.110355 16.347063 19.97284 33.847897 27.912706 -22.088337 22.595623 19.698298 12.514915 5.369924 -25.302149 -2.3838727 -3.2285337 -30.624014 -32.48315 -10.654755 0.37202245 17.662418 12.85713 27.061325 40.295162 4.807309 -3.7815273 9.974361 27.024101 -10.441811 -4.548591 -11.383618 -29.444237 9.17977 14.432357 8.585444 8.979739 -20.658768 -4.7211485 3.9242551 -13.942747 -22.629835 -2.9985707 5.263514 24.365625 23.32694 34.61785 -14.942995 10.09245 -0.67479837 -8.833939 2.8418546 12.382743 -0.8126697 10.340081 -14.739056 -26.599403 8.679788 -21.067297 30.003937 0.6316539 16.981249 -13.556224 -13.4019785 8.817073 1.6739955 12.935356 24.452116 -14.909166 -19.935638 23.982262 -12.391833 -12.628917 -24.709755 -9.587811 -39.832508 -15.509515 9.693919 -2.1386752 -12.111793 -7.0787597 -3.3839505 33.150845 34.63256 -3.732208 16.363571 -6.4865775 -8.4215555 -18.5025 -3.698379 57.3749 51.95869 -11.1459675	Tetradecanoic-d27 acid is a C14 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms. It has a role as a bacterial metabolite and a fungal metabolite. It is a deuterated fatty acid, a long-chain fatty acid and a straight-chain saturated fatty acid. It derives from a tetradecanoic acid.
84982	-4.097719 4.8101525 0.25896874 8.651614e-05 1.9068203 -12.732887 -3.0804243 0.7319568 4.869108 0.06290786 0.91209424 -5.233386 -3.8086808 8.924152 5.309375 0.21298577 5.289583 -2.3890908 -18.072826 8.083459 -5.588066 -7.023389 -3.2281327 -5.845751 -3.8862424 0.18474746 -1.5586085 7.178704 0.67976534 -2.6714764 -0.46940643 -1.4402037 5.8562903 5.000136 8.538712 2.4747036 -1.3487847 5.022969 1.4784853 -0.9434411 -4.919505 -0.44721472 -2.5230305 -3.4602134 -0.42337096 -1.6064365 4.365077 0.38664412 0.47111115 10.688013 5.433014 -1.4229668 7.1355057 3.2000384 5.48265 -0.20070016 -5.0696807 0.098764464 -4.5730963 -1.85179 -0.8804558 -1.4005221 -0.39761704 1.783871 -3.0734322 0.7879557 0.2472866 2.1978374 -1.9038562 -1.0802045 1.2305616 4.031101 -3.1275508 1.4869462 -0.92567235 -3.4762924 -7.9969835 7.4557548 5.604411 5.4771357 -1.0187159 -4.4351745 -2.1040347 1.2926922 0.43242168 -1.7229725 5.0099173 0.19917502 6.7165475 -3.2966542 -0.3459325 -2.7985668 -0.8416875 0.57966363 0.10746148 -0.14957431 1.9939517 2.0120237 -3.3949575 -1.182703 3.5094986 -2.313912 -10.084287 -2.1376257 7.2381396 2.379139 1.6004397 -1.1712282 1.4059263 2.7008636 -3.8157513 -0.66467774 0.45592877 -2.3321023 10.877347 -6.8838477 0.47746152 2.282453 6.734969 6.589831 6.215325 -0.6520143 -9.726835 -2.309311 6.0339675 -11.469512 8.864456 5.095289 -6.454542 5.8369074 2.5016663 -0.53653187 -10.415775 7.9758043 14.767281 5.5688424 2.7647593 -6.114614 8.14223 10.931255 -5.93605 -1.1034842 1.9955815 4.2936287 14.904426 -5.7899446 -4.4166107 8.167685 -9.544818 2.099766 7.9147506 0.25479063 -13.087419 1.1497014 -0.72928876 2.8417377 11.729544 2.4702263 6.1917186 -5.3318405 -6.529969 1.4293385 -5.646144 -2.8999465 5.675387 -4.574128 16.29281 4.660268 -4.35453 -1.6445652 1.277445 4.484888 8.019718 -5.423061 2.4663317 -1.5810169 5.2724752 3.4178872 -2.9883595 0.33965164 -0.0293445 0.5244928 -5.779763 -2.4845736 4.7955794 -3.8903942 -2.8151433 -1.0824491 0.27817282 -0.6764308 8.372141 1.227081 0.7832341 2.7837613 -5.2009764 3.866108 2.897952 -2.691292 -0.54438573 -1.0351137 3.2563574 -7.2983313 6.2194147 5.173434 2.605446 0.042237878 -2.9758778 -0.9469609 2.5420601 5.215786 -3.2804973 5.0394197 -2.7606356 -1.3296361 2.771509 2.9433775 -2.0053804 1.5986185 0.33660167 -4.362143 1.4885176 -6.7071486 -2.1358967 2.9532123 -4.5758557 -5.225021 -0.65003955 -4.3220997 5.832486 -2.0925164 2.1940322 4.4056478 3.574258 1.5742264 -2.6286416 -0.8596596 4.900431 0.3689235 -5.316429 -0.62846315 -0.32381442 -6.843397 -2.393756 0.53116584 3.968576 -0.26171935 2.9919577 -1.5431285 -2.7230146 1.7073191 2.0929189 4.7310905 -0.23835286 1.6880856 -0.62979674 3.5608084 2.1696236 -11.906428 0.003576927 -1.3141265 -3.9854262 -2.9183042 -1.1138158 1.1464036 -4.953358 -2.246209 2.4940655 2.3339047 4.188788 1.1575668 3.3619053 -2.092621 0.3337238 8.385091 13.279123 3.440966 3.2752159 0.40307313 1.4275126 0.026627712 -4.19214 -7.425945 -5.23824 2.230212 5.405355 -7.079225 -0.779554 -3.1494987 8.084451 -0.10725672 1.8131449 -0.060137153 11.797154 -4.103214 4.529631 -5.9622736 0.7293566 -0.11132522 5.2070026 2.7470975	5-bromo-4-chloro-3-indolyl beta-D-glucoside is an indolyl carbohydrate that is the beta-D-glucoside of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, beta-glucosidase, which cleaves the glycosidic bond to give 5-bromo-4-chloro-3-hydroxy-1H-indole, which immediately dimerises to give an intensely blue product. It has a role as a chromogenic compound. It is an indolyl carbohydrate, an organobromine compound, an organochlorine compound, a D-aldohexose derivative and a beta-D-glucoside. It derives from an indoxyl.
111	-0.7607979 1.8639275 -1.0706677 -2.2959495 0.312474 -3.0451686 -0.8089185 2.0635753 -1.7128083 1.9047729 1.1239688 -2.6970644 0.84970236 -2.7528477 -0.56010807 -2.9964929 0.9070083 -0.96840715 -4.032662 1.6933229 -1.8595699 -2.3834896 -1.226071 -3.8321915 -0.40068868 1.5316844 2.0458648 1.8211023 -1.9008234 -3.536643 -1.3026483 -1.5167621 0.6917501 3.8478806 0.8837041 2.081586 -0.88190424 3.2515352 1.1523643 3.9227884 -2.620923 0.43386725 -0.62058765 -0.75628734 -4.13544 0.07925692 -0.39754993 0.71679056 -1.6014433 2.187497 1.6510497 1.065347 1.040382 2.4843824 1.3649168 -0.07918296 1.1383421 -0.24772057 -0.27081135 -1.8386563 0.9238517 -1.0033411 2.073015 1.0644405 -1.9371983 0.80378866 2.0150857 1.063395 0.06934278 0.6257459 1.7031475 2.4389863 -3.2657597 0.15898345 -1.0137907 -1.3761705 -1.6669645 -0.43035132 0.89858294 2.3555105 -2.2467122 -3.1463797 -2.4139972 2.4880188 1.7920618 -1.3495218 -1.3877268 1.7240376 1.5195627 -0.45071554 -1.2196037 1.4696348 -0.10173297 2.8075976 -0.45374113 -0.41992074 0.5844715 -1.6176952 -0.84762037 0.1172657 1.4159747 0.24857531 -2.003749 -1.030313 -0.40947005 -0.44576764 -0.57102656 -0.5687823 -0.058392107 2.3691657 -1.5518514 -0.5353995 -2.451364 -0.0030382667 1.092959 -0.8414034 1.5296288 1.5440881 -0.62417775 2.6561184 0.99632597 -0.48155934 -1.7055979 -0.55525094 -0.04679748 -2.2986338 2.9611175 2.22672 -0.20347959 1.7284077 3.3021073 -0.52132744 -1.9152951 2.0880535 2.0338671 -0.7388185 -0.87943095 0.35083652 5.7202044 1.2742877 -0.07652968 -1.3766618 0.36391407 2.5834353 3.1354406 -4.0935717 -1.7661058 2.9057033 -2.7283235 0.7198742 1.2022754 -0.29647034 -1.4722776 0.8030142 -0.29024404 0.044373155 3.871972 1.9562757 3.2908514 -1.6989568 -4.6286063 -0.58720636 -0.9798729 -2.0005906 1.9183544 -2.613721 4.1735144 2.2399387 -2.8909242 0.02176693 -0.8900665 1.0651782 1.5694906 0.47746584 0.5649372 -0.86375743 3.692623 2.8852801 -2.6651807 -3.4052696 2.248688 -1.6186781 -2.367524 1.2800848 2.4073074 1.5102334 -1.8417975 -0.27038097 1.067564 1.6495936 3.6867414 2.659708 0.5579372 -0.46673682 -2.2439985 0.9776439 2.754537 1.6833135 1.424691 -0.886687 -3.084746 -1.5276835 0.7637875 3.1359181 -1.5829366 -1.4251574 1.5857531 1.5278474 1.4056349 1.9967308 0.33664072 1.46253 0.5863969 -1.9602077 3.0595436 0.1732449 -2.9332173 -0.9937331 2.089759 0.4751749 0.16348481 1.9889559 -2.7385285 2.5473135 -3.4802933 0.7234203 -0.8333374 1.4873134 -2.162863 1.1053176 -0.7811704 0.69348663 -3.448764 -1.5461913 0.4947012 1.7985688 2.7603447 -0.46292478 -0.37801626 -0.3315034 1.4988911 1.3295804 -0.6589769 0.18364245 0.24821563 -2.5161116 1.0693097 -0.56235284 -1.2418802 0.7569531 4.199502 -0.018560387 -1.1834133 1.2579558 -1.0123605 0.69973207 3.021144 -1.9175624 0.10458149 -1.9069315 0.9287629 -3.454585 -0.5987918 -0.63490427 0.3431539 0.49882662 1.8135684 1.4894483 2.3212287 -1.792423 -2.0085702 0.9607146 3.183136 1.7568703 1.2801015 -0.14799017 -1.0847023 -0.5876347 -0.80790406 -0.40753525 -2.0271366 -0.12321173 0.95602655 -0.9640058 2.1056728 -0.7342237 0.27515894 0.36512586 1.6526135 -1.4589713 4.4969497 -1.7111788 1.3416983 -0.16603522 0.018714711 -2.939395 1.5515428 0.59468645 2.754558 2.2826614	N-carbamoyl-beta-alanine is a beta-alanine derivative that is propionic acid bearing a ureido group at position 3. It has a role as a metabolite and a mouse metabolite. It derives from a propionic acid. It is a conjugate acid of a N-carbamoyl-beta-alaninate.
5144	-0.98019475 1.049524 -1.0819943 -1.4890064 -0.17159402 -2.6628714 -4.441925 1.715975 -2.1634977 2.1827097 3.7174132 -3.658051 1.0535128 5.986643 2.6635067 -0.20972325 3.538796 0.25545743 -4.60724 2.2822597 -1.5899982 -2.2780209 -3.1888676 -3.073023 -0.91411114 -1.3727803 -1.4521998 5.501526 -0.7198568 -0.8186783 1.5031704 -2.4936097 1.5627658 0.94801503 1.357085 1.7204546 0.32061955 3.0386996 -0.88432896 -2.1298115 -1.8654329 -0.50264317 1.8385456 -1.0972376 1.185943 -3.771749 4.0238934 -3.2968001 -0.66994965 2.7628994 3.5493498 -1.5150129 4.005733 3.2099185 -0.3034423 1.2681365 -4.225405 -0.19126609 -1.7319484 0.23962042 0.28564638 -1.8767278 -2.9500806 4.468404 0.76419157 -0.10294074 1.3671355 -0.95234907 1.7300894 0.28341222 1.1376911 -1.2260922 0.8441093 0.8386072 -0.28994185 -0.4102794 -4.3467336 6.530025 4.4497814 2.014123 -0.23176084 -1.0517211 1.7145141 1.1449534 0.43584907 -0.9248556 0.46751708 -3.0086398 6.305201 -1.992124 -1.5400056 -0.6634653 -0.14425746 -0.96946776 -1.055782 0.012720659 -0.06886654 -0.4875645 -2.0797474 0.07097758 0.7844738 -3.4949768 -4.5127234 -3.0228477 1.8551538 2.5430434 0.4227836 -2.4957643 2.6027632 1.1033334 -1.2242072 -1.1510957 -3.0180128 -0.15642497 2.4520955 -2.4333825 -1.3082895 -0.51541173 3.0407598 3.542596 1.5335299 0.6263114 -1.0129975 0.33254758 4.4047785 -5.7085786 1.6612306 3.809444 -1.2020146 0.17193559 0.7720863 -0.7776379 -4.6701994 0.74476826 4.741332 2.5992332 0.20466116 -2.129343 2.6585636 2.9041967 -1.2494041 -0.20576535 0.85531867 2.8149316 3.5995455 -3.9666924 -0.1951386 0.26469326 -5.813377 0.5869904 1.5225273 -1.3712971 -6.2930045 1.6857827 0.46594948 0.2332819 1.7134241 0.92716414 1.8774067 -3.3706708 -2.2752492 0.822719 -0.29216498 -2.5025735 3.5418746 -0.5488804 3.6603985 2.240709 -0.2508843 -2.1010473 -0.34915796 1.1122346 2.297299 -1.7587754 -0.00012857467 -0.52747387 3.2934725 0.6858929 -2.2739024 2.0803342 1.8152847 0.20456725 -3.5931537 -1.5109563 3.9289618 0.036125153 -3.5529127 0.2239314 0.66608655 1.2542973 4.052727 -1.3619862 -0.41199714 0.52155244 -2.1673014 0.19021168 3.913166 -0.06968725 1.2439184 0.51448965 0.24611142 -3.3996615 1.7057085 1.7385513 -0.03232211 -1.2292777 -0.339588 -2.2485151 1.2743106 1.0910765 -0.56296045 2.484 1.4783127 -3.115327 3.1178162 0.8082663 0.21351704 -0.8156495 -1.3350276 -0.81752414 2.792233 -2.07222 -4.1322412 -0.6101099 -4.5622044 -0.11141536 2.045038 -1.5995342 0.13766173 -1.6824043 1.3603083 1.426692 4.120323 -1.5622714 0.4245485 0.60920537 -0.8446214 1.2597859 -1.5684631 -1.8499765 0.48127085 -4.3187547 -2.3130283 -0.6142761 0.36978886 -1.349053 2.0872324 0.1435066 -3.9666498 0.6879764 1.7587131 4.529073 2.9835606 0.4163342 -1.559433 -1.0400738 3.1996331 -3.710589 -1.3880552 -4.746773 -0.34657767 -2.668414 -2.7893436 -0.007091403 -5.322231 0.041426644 -0.9061905 0.7594675 1.2125272 3.2466154 -0.9921471 -2.4150162 0.8336941 4.1171565 4.934531 -2.9318166 1.8090903 4.676235 -0.116463184 -1.2594866 -7.817709 -2.616318 -4.648671 4.9276896 2.6531682 -2.8338642 0.3420257 -1.8573668 4.4714975 0.772882 1.2939844 1.1740111 4.633115 0.06794445 2.2917106 -2.2667687 0.58324516 -1.3180829 -0.02761931 3.8980062	Safrole is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted by an allyl group at position 5. It is found in several plants, including black pepper, cinnamon and nutmeg, and is present in several essential oils, notably that of sassafras. It has insecticidal properties and has been used as a topical antiseptic. Although not thought to pose a significant carcinogenic risk to humans, findings of weak carcinogenicity in rats have resulted in the banning of its (previously widespread) use in perfumes and soaps, and as a food additive. It has a role as a plant metabolite, a flavouring agent, an insecticide and a metabolite.
5280710	2.9553652 6.29386 -0.9410723 -4.0857816 -0.49383622 -6.1537614 -3.5019836 3.6870062 -3.493103 4.675829 4.651137 -6.6689177 0.22948 1.8224834 -1.0453948 -2.8592434 4.825466 2.4752245 -10.991185 3.3505425 -4.4284916 -7.638471 -2.2166452 -9.660545 -4.3000336 6.252045 3.0830865 10.623652 -3.3080585 -6.01908 -0.7601315 -4.427938 0.4839469 7.6579 8.709023 4.438405 -2.3286183 9.467297 -2.0187676 4.9120154 -3.0675457 -3.2771761 2.644499 -1.2502346 -8.484934 -0.13723674 -0.7029457 1.6228429 -0.904554 5.8909655 6.2098618 1.816569 5.22386 4.8454127 2.75629 -1.6857067 0.71883607 -0.20432472 0.31840456 -2.8717523 0.64000547 -7.387887 0.32056496 10.007209 1.4262336 -1.9570519 1.5145876 2.499743 3.6220384 -4.931786 1.7721169 2.405839 -5.45872 1.9024515 0.5936939 -2.4906356 -5.057153 7.2661343 2.6191146 2.3836255 -5.391824 -4.5402765 0.3395809 6.624814 2.7891135 -2.093642 -0.12869033 0.46066657 9.22118 -6.6724234 1.7453517 4.7612495 4.4618573 0.59116566 -1.5328747 0.49045876 0.25485206 -0.88347155 0.77582765 1.2420394 3.3212695 -0.6643708 -6.5465245 -2.315783 -1.8403271 4.927038 -1.5524244 -0.3532676 1.6679442 7.8279595 -5.20324 1.0818936 -6.381407 -2.8097272 2.951161 -2.4166584 -1.1172727 4.9059396 4.640527 7.5516486 8.029383 1.9140403 -4.402831 -2.4804568 4.9865627 -12.287002 8.452001 8.219511 -2.9525096 6.2160544 8.088816 -3.591717 -6.6573153 3.8573308 8.925887 -0.28540397 4.607017 2.9445658 11.843389 4.859606 -2.8202617 0.51994455 -0.2343352 6.43369 8.389256 -10.931434 -5.6153364 8.730221 -6.1073604 1.6037929 1.8164413 -0.24773343 -8.508394 1.599628 -2.9647443 1.1410413 6.888742 7.592147 12.203435 -4.5062046 -12.304317 3.3117194 -4.03015 -5.7374015 3.5930905 -2.1131165 8.572228 8.343766 -6.130274 3.4720106 1.0858226 8.120793 1.0971155 1.5918505 -1.9093008 -0.32263398 9.74366 6.2260823 -6.7963543 -5.3135185 2.3214138 -0.24760821 -8.360886 1.5427591 6.5840616 1.763577 -3.4330423 -0.879002 3.2352705 6.2341614 4.408788 10.029529 1.1483067 -1.204766 -0.6468806 4.239183 4.85797 4.489085 4.1382194 1.7117815 -3.4599137 -1.8148707 3.2931495 4.550994 1.1035551 -3.9339023 1.0933082 -1.5534272 1.3967131 0.70332426 -0.43714488 1.4934227 4.6102962 -7.8074946 3.7728395 -0.56669277 -4.6992917 -5.3090143 3.756625 -3.0800362 -0.6780224 4.4565625 -5.5645056 6.032502 -11.857786 0.73221993 -4.999331 2.065523 -4.8878956 2.9013882 2.1579196 0.85876787 -2.5448768 -3.572769 -0.7630967 0.6325696 8.77299 -0.98941094 -4.692234 -3.3409238 -1.9369899 -2.6756756 -0.5531705 -0.9074886 2.9527667 0.3963233 1.1379888 -0.635704 -3.1436398 2.857905 7.4605174 0.9726953 -3.978062 2.7083676 1.5754172 -1.7005723 8.579669 -5.9772105 -6.25587 -4.33452 0.62665826 -6.402477 -2.7748518 -2.5011883 0.7726766 0.66897905 4.367513 -4.9769754 6.6568637 -2.8617017 -4.208252 -1.134555 2.4738839 3.2881749 1.5937023 7.5098314 -2.6515322 -3.4461145 2.768876 -4.3674006 -7.7460856 0.84842044 -0.90104824 -0.90443325 5.4318075 0.07835695 -0.7636051 -1.929629 7.681416 4.3034034 5.2424946 -0.8178336 7.674675 -0.19445454 1.2108748 -7.715419 5.1816974 -1.7152437 4.711063 5.997783	15-dehydro-prostaglandin E1 is a prostaglandins E. It derives from a prostaglandin E1. It is a conjugate acid of a 15-dehydro-prostaglandin E1(1-).
11057	-0.77049124 9.189979 -9.457706 -1.9159906 3.159192 -7.5614634 -10.769731 3.9204159 -11.554334 12.407395 10.600851 -10.092481 0.31987292 12.4713125 13.262472 -5.131906 2.556118 -0.96980464 -15.009017 5.1274977 -6.985737 -6.155722 -0.47911635 -3.6085718 3.5239384 0.86213565 -4.698849 7.571972 3.1061535 -15.690559 1.4869633 -0.67702824 -1.4105705 6.8934813 4.384913 4.3191867 -1.299071 9.291545 1.1551276 -3.7237241 -2.800352 3.7162628 4.289678 -9.988586 0.3626358 -0.31014204 10.326631 -8.769576 -2.934885 5.078123 11.952967 -5.1662307 10.99959 3.2911978 1.229887 -0.2988509 -2.8972125 -8.44523 -7.6018615 -0.016059725 4.4136558 -1.5908834 -0.7765783 1.9454426 -5.014138 4.7513785 1.781816 -1.669083 -4.8071556 0.96321017 -1.7753212 -1.2212496 -6.1730766 3.4187016 -1.716991 -3.4309804 -2.2819839 3.5202446 11.585771 5.372297 4.248482 -3.8767538 -1.4667624 1.1122186 3.3873656 -2.8612273 5.3960104 -2.1254447 5.7239676 -0.56105405 0.7980384 -5.5179873 -0.7888535 -2.3629222 2.336646 2.6164796 -0.55941564 -1.0453718 -4.3613167 -3.4953377 -7.468351 -8.734071 -3.6276457 -1.1719964 4.584412 3.1310549 0.1330569 -8.145288 1.0139074 2.1415539 -11.544249 -3.0693998 -9.774626 -4.613638 7.207416 0.36725476 5.2399125 5.0763144 -3.971085 7.3581753 6.0420775 -4.348376 -2.0933573 -0.061833676 11.245267 -11.664276 7.7221394 9.790519 -0.28401464 6.164301 10.106663 -0.25368276 -12.727727 2.9395607 3.0332534 5.9397964 -0.9533843 -7.779701 -0.49171564 2.9663725 -5.3773685 -0.31936625 0.31238866 0.92182076 9.780409 -3.5715177 2.1397722 -1.1130688 -8.093619 1.2612967 10.127105 -13.515003 -15.574602 4.7015953 -4.9047422 -6.9863 1.7446225 -2.5363276 2.1369214 -7.6933475 2.0439272 -0.9673344 -7.9296064 -0.5931469 10.193881 -2.5607429 10.893348 10.025864 -6.4629984 -0.85592884 4.531048 2.3277442 7.3155975 4.805319 8.086243 -6.2061415 7.8257966 1.0091643 -11.084823 1.8508618 9.8042755 3.0086918 -8.528758 -5.924492 4.231504 -0.8860681 -16.014524 10.006407 -3.8557208 0.26039964 9.8875 -1.7462732 -0.975247 0.44170195 -4.7231846 -6.423558 7.42862 2.4841485 -0.31952605 4.554187 2.9902365 -15.769547 -0.543954 0.07740645 2.84305 2.6902804 3.1879995 -3.3337612 5.789031 3.9859147 -6.353007 15.231069 7.654601 0.78105426 9.153846 2.1540513 -1.8995236 8.140131 -2.1395044 -6.314455 2.1910784 -14.213442 -9.0079565 -5.477376 -5.1021767 0.02080959 10.522265 -4.342615 5.9200983 -4.1269794 6.7714276 14.562149 2.4376729 -4.9543757 -0.9328263 4.6849136 -7.0501437 -1.2428539 1.5627611 -6.129725 -0.4060077 -3.641623 -3.5899243 2.0575674 -10.5997505 -3.3063805 6.9997573 1.9845908 -9.241079 2.9449039 2.374081 7.712653 8.000894 4.4204793 -2.5238008 0.7464797 5.6504197 -1.1291522 0.36460152 -11.010578 0.9687133 -0.37543792 -7.527498 4.569541 -8.602539 0.93587667 -2.0107064 -0.91955036 1.8131217 11.210171 0.57447046 -2.7276387 0.66928315 9.199865 12.729738 -11.660018 3.2990437 10.846721 4.8435135 -3.6406546 -11.298858 -8.309565 -1.5425241 13.660284 3.9347897 -2.134762 7.576911 -2.3431587 4.1970925 2.682101 -0.39740366 3.5429459 7.8805337 -4.0390897 2.7881296 -6.790486 6.084784 4.4734907 2.028217 4.4262323	Crystal violet is an organic chloride salt that is the monochloride salt of crystal violet cation. It has been used in creams for the topical treatment of bacterial and fungal infections, being effective against some Gram-positive bacteria (notably Staphylococcus species) and some pathogenic fungi (including Candida species) but use declined following reports of animal carcinogenicity. It has also been used for dying wood, silk, and paper, as well as a histological stain. It has a role as a histological dye, an antiseptic drug, an antibacterial agent, an antifungal agent and an anthelminthic drug. It contains a crystal violet cation.
7408226	0.31010205 2.1755366 1.0896808 -4.057091 -0.67640525 -3.6281447 -2.0053804 0.20463938 -3.5683799 1.7957287 5.002044 -4.376865 2.7311616 -0.92050314 -0.49933493 -2.780049 0.80448294 -0.11135018 -5.182801 2.8963094 -1.8123652 -0.92930484 -0.4470443 -4.172033 -2.3054938 -0.95412225 1.1627408 3.426291 -3.0870802 -3.9097674 0.15367672 -2.5782976 -0.6448196 4.3034697 3.25735 1.727354 -1.8011327 4.6556273 2.5961204 3.7906597 -0.049670015 -0.7992494 -1.8591627 -0.8680452 -3.4912286 -1.7492534 -0.7251282 -0.31231874 -1.6178621 3.1350312 4.290239 0.20178847 0.8685756 3.03119 2.8769445 -0.77293396 0.8491794 -0.43595266 -1.0599006 -1.4780535 -1.1052488 -3.0507407 1.850295 5.2683134 -0.8347461 3.1094003 1.1911854 0.3630919 2.1638136 0.22623777 0.1711409 1.9360741 -4.923213 1.6932807 -2.7104445 -0.48615217 -4.074644 2.1109529 0.55834216 4.2802835 -5.1438847 -1.8003601 -1.9261924 5.0002475 2.1510682 -3.1204033 -0.7129964 1.2361051 5.039951 -0.051710337 -0.025201146 1.9312677 0.12787297 2.6074283 -0.61843586 0.38560304 1.6186576 -1.6460258 0.373638 1.1250384 2.6113355 1.0174273 -2.875376 -2.2299569 -1.224639 0.8049587 0.46279728 -2.5537927 -0.38469297 5.247784 -3.205089 -0.31630668 -4.1461773 0.21434261 0.56616473 -0.10005445 -0.08984557 2.0007188 1.6253065 2.0728893 3.415225 -0.22648098 -1.0842284 -1.3912467 2.3255818 -5.7239866 5.911772 4.5965323 0.5219404 2.6570268 4.899911 -1.7411742 -3.6579986 4.892155 1.6215085 -1.4931364 -0.44262373 -0.3097966 6.0883 0.35718545 -1.948516 -0.10306786 0.68490183 1.8172624 5.542636 -6.307575 -2.0063584 3.8565392 -2.8028255 0.9471981 -0.13835037 0.48026854 -3.1109166 2.5581465 -0.14938036 0.74795985 2.0298452 3.1573353 5.1141605 -0.9162629 -6.226328 0.8620236 -1.1486043 -2.5772967 3.1322951 -2.5055203 6.2166867 4.4749246 -4.3333654 1.1479174 0.6275337 4.8534904 -0.25347108 1.4357544 0.10596789 -1.3975816 6.9744496 4.2212152 -5.0483847 -7.5994434 2.7346961 -0.17935187 -2.192882 1.463993 3.1853452 1.2718168 -4.4921427 0.6358601 2.609806 3.365343 3.2357955 4.9274874 0.74191266 -2.1041567 -0.7400104 0.40042996 4.210067 0.8122241 2.5792365 0.43650553 -2.7174091 -1.2233932 1.790213 3.9275277 -0.14130832 -2.165461 2.1057916 2.0932448 2.9412346 3.2981498 -2.4083126 0.46792042 1.5497915 -3.6379232 1.9650438 1.5577406 -4.0775733 -0.25057223 3.57146 0.90226585 -0.17924775 1.8955656 -2.1652105 2.0718808 -7.381199 1.7633274 -0.7312478 0.53414655 -2.9441845 3.0788226 0.8361463 2.5659575 -3.438507 -2.741793 1.5890024 1.9725564 1.9113377 -0.47837856 -2.9717867 -0.110173866 2.1495697 0.12070365 1.0683783 -1.8838079 -0.17233548 -1.7156562 0.33405572 -1.234887 -3.8423803 2.3757112 1.838882 1.1202114 0.85466415 1.8947177 0.28320545 0.15119031 2.6063051 -2.911599 0.38537127 -0.9619865 1.0721354 -2.8516705 -1.4586753 -2.2912674 1.7347656 0.3899512 0.72516423 1.4414654 3.4132016 -1.3342893 -1.3551836 -2.1087122 2.4440813 3.2607763 2.3077736 -0.68393236 0.15587246 1.9997499 1.8322158 -0.460681 -5.30784 -0.39360538 -3.2023067 2.0023303 4.635054 1.4177355 1.626399 -0.45059913 1.8218193 0.6435453 6.1032257 0.34408683 3.7481914 -2.534948 0.6389496 -3.8876429 -0.061744004 0.2932964 2.6311731 2.4645455	N-diazoacetylnorleucine methyl ester is a diazonium betaine obtained by the deprotonation of the hydroxy group of (Z)-2-hydroxy-2-{[(2S)-1-methoxy-1-oxohexan-2-yl]amino}ethenediazonium. It has a role as a metabolite. It is a diazonium betaine and a methyl ester.
136854231	0.74248767 12.939533 -9.058912 -4.817257 -8.923513 -4.128031 -9.67403 3.3732247 0.2746876 4.7639637 6.1150255 -13.0206785 5.186307 24.580292 4.246859 -6.139503 13.968937 0.21945569 -20.690609 7.0064898 -3.2222087 -11.505579 -5.0248585 -8.525657 -8.430696 2.0107565 0.5369292 16.626312 -5.0143995 -9.16602 -2.0708587 -1.455308 3.476132 14.081972 8.646449 9.66002 -1.2645686 9.009554 -0.7297378 0.25149986 0.6877775 0.22654562 3.881422 -14.384397 -3.3811333 -6.4993486 4.3599005 -4.6345267 2.3329432 7.0758967 9.365774 -6.879223 7.067416 11.328359 3.2674105 3.0637746 -1.1941112 -6.6489925 -5.2543473 -0.4521907 0.8833576 -4.7265244 -6.8333435 13.571996 -2.5142395 -1.279745 1.7463591 12.800422 2.0727003 -2.0792747 4.5996056 2.7877834 -13.148209 -5.629386 0.39478916 -5.4144716 -10.19841 16.89968 14.583742 15.660798 -0.265946 -7.7353683 5.0819163 10.16812 0.17638855 -1.1294589 2.0040267 -2.3348372 12.991643 -10.618957 -8.19653 3.0118306 5.116203 -1.1074598 -3.538182 10.27676 3.1824548 1.7348542 -1.57696 -0.9614816 1.8814546 -18.54797 -16.42628 -4.819646 6.061066 3.4453197 4.817083 -7.9784226 -1.4920939 5.4581995 -5.121931 0.3046562 -11.0842905 -8.510853 8.069575 -5.4984536 2.840913 -3.7277937 4.490461 11.784111 7.9340377 -0.1430947 -10.481305 -6.1524267 9.615164 -16.47932 16.237991 0.21089593 -2.182678 10.510099 11.565776 -4.2286763 -16.103384 2.2754452 21.92454 4.9040823 4.1782455 3.3147838 18.211275 18.46761 -7.448801 -4.7418294 -7.479643 8.398197 9.972161 -11.47975 -7.1473465 7.3434935 -12.068598 2.9444032 3.253865 -0.3954239 -31.337048 3.7374568 -2.0113652 -5.4128027 13.236302 10.229915 6.617693 -15.396722 -8.235526 7.617114 -7.0141015 -6.960985 5.160711 -5.8395 13.546612 10.880313 -6.227486 -0.8650972 -2.6054103 1.6347083 7.4526367 -1.1882166 0.3602785 -4.6159863 7.495735 7.7215333 1.3159068 7.153274 4.28488 -2.4077218 -9.890846 -6.3825464 7.2538366 -9.349896 -16.21121 11.246282 5.485237 1.9020631 13.077197 9.251437 0.26519608 -3.8973954 -3.2405477 -0.50409955 9.026086 -6.5220923 3.4648402 -0.533693 -1.4363908 -9.562829 4.220753 10.13571 -5.3629484 3.192319 2.9940033 -5.9352546 9.58307 5.5813 0.7428567 15.874552 8.0244465 -4.0365896 11.9309 -0.71804756 -0.034579284 2.6229892 1.6097267 1.6074526 3.460456 -12.909494 -8.024879 5.814437 -18.254885 -5.5685678 10.169681 -7.1618223 3.4645963 -9.310462 5.364563 9.947864 4.9260073 -13.208153 3.2024186 2.1422696 6.9884577 -1.546643 2.665472 -5.2890587 2.0666547 -5.858366 -10.218669 -0.17068343 -2.8463156 -8.798738 7.714861 2.7004275 -2.2987835 -2.3514965 10.13659 3.9134142 -2.4312663 2.3148034 0.2959296 1.3366511 11.102517 -7.337973 0.29196352 -10.215072 -1.1418045 -9.383327 -11.176026 5.279542 -12.242717 6.587969 3.4613853 -2.1333354 2.048959 2.8605459 -1.6589978 0.9347089 5.9169445 12.839971 7.227186 -5.4004264 4.395447 9.237883 1.7828774 -9.251567 -17.965591 -6.383817 -6.558748 6.7141 7.1616035 -7.3486695 -2.9141169 1.0393164 12.609161 -3.884163 2.9036462 0.3905943 17.649439 -2.0098174 0.04286207 -11.422482 7.622887 1.0346588 1.579652 10.29122	Epoxypheophorbide a is a member of the class of pheophorbides ontained by formal epoxidation of pheophorbide a. It is a pheophorbide and an epoxide. It derives from a pheophorbide a. It is a conjugate acid of an epoxypheophorbide a(1-).
46173303	-1.7323511 2.697548 -0.08769785 -3.3776183 -1.5647457 -6.354613 -3.8475354 2.987891 -2.7092705 2.954573 5.793025 -5.1707916 2.6542912 4.972864 2.6949525 -2.7906363 0.14693856 1.302502 -8.659033 0.894935 -5.0086336 -4.428052 -3.3035064 -7.103004 -0.35598543 -0.38732058 1.3704224 7.0567966 -2.3125687 -3.1189015 -1.8692186 -4.0373974 2.616716 0.464772 3.0390756 3.2682238 1.7597159 2.6302793 0.9193455 2.376638 0.2318919 -2.5938315 0.38488156 -4.010868 -3.259974 -0.12434879 4.2197814 -0.06331162 -1.5853876 4.3225226 6.8425784 -1.0865657 4.4536295 5.061152 1.494161 -2.8905728 -1.2485569 -4.866008 -4.731445 -1.6965849 -0.90142906 -0.48601794 0.7699546 2.5921757 -3.9534225 3.6924012 -0.17467532 -1.2215965 1.5489886 1.3138266 1.0311022 3.8590734 -4.301653 -1.2490993 -2.5985067 0.7736826 -5.073412 2.1651366 3.4505203 4.897298 -1.2201113 -1.8897798 -0.4244566 1.6254854 -0.12160033 -1.1542313 3.1847205 -0.35503894 2.20084 1.4250846 -1.1007679 -0.4970007 0.7497592 -0.06444967 -1.6772271 1.5254332 0.80590665 0.3963689 -5.347931 -2.1523387 -0.21349683 -1.556845 -6.4318404 -3.9581642 1.6665035 -0.603415 2.6247377 -3.7137291 1.5764832 1.2241303 -0.41454569 -4.906524 -5.3873744 -1.193188 4.4499097 -4.1683464 4.244507 1.5920075 4.0783777 6.675943 3.6560905 -0.8353388 -1.6275249 0.7727906 3.9799757 -6.6562915 5.17882 6.693551 0.98713535 2.8464496 7.837348 0.23939174 -8.578504 3.3167112 6.9933777 1.8153912 -1.260292 -3.7258966 7.6403294 6.299303 -3.8226507 -1.1258459 0.5185428 7.534891 8.139083 -8.904651 0.7683307 1.0585842 -7.19014 2.63729 2.5139854 -0.11033739 -13.199323 0.91782486 1.2820096 -0.9807846 5.9656262 2.465633 3.9268332 -5.3933687 -5.1685724 2.495424 -1.6564304 -7.298632 3.9506226 -6.038788 4.940626 4.044927 -4.2659264 0.42753494 -1.1950798 4.129374 3.2239523 -1.5565653 1.2945523 -3.236911 5.9141703 3.4681478 -3.3617702 -5.510802 8.214881 -0.60469836 -4.6799994 -1.5338767 5.268687 -1.8820206 -6.7980976 2.513448 -0.04698671 1.3171154 6.9160156 4.763547 0.40516773 -2.4026947 -5.2953205 1.0169002 2.4890397 -0.3231647 -0.5174329 -0.5451714 -0.19933286 -6.259978 2.7230642 1.6804256 -0.8576489 0.9463914 2.7757173 -2.5843267 5.2420726 2.9156857 -2.9417021 5.063884 0.6903351 -1.3194157 5.047043 1.0648861 -2.5426598 1.4611624 1.0905253 -1.9619348 1.5711061 -0.2940937 -4.469105 -0.06880233 -8.502648 1.2153469 1.7535958 -2.21283 0.25922918 -0.028138518 -0.11791699 5.924212 -0.8532558 -2.9140322 1.3458282 -1.2747769 0.5973828 -1.7100215 0.49365976 -0.25582552 2.9602685 -2.1184423 -2.5683527 -2.3876123 0.46564078 -1.9008234 0.7619561 2.2127287 -4.3941803 4.940235 2.5591972 4.2861214 1.6037662 1.4565376 -4.1496925 -1.2721218 3.9939086 -7.768657 2.6146197 -4.198997 -0.7397061 -4.887743 -3.729573 1.6499196 -4.390229 2.4414773 1.999102 2.7072656 3.783848 1.241843 0.043055117 -0.85036176 1.8635781 9.116462 7.7299724 -2.66733 3.8326724 3.8826127 -1.442014 -2.5900664 -6.1768975 -2.3754733 -7.87335 2.9854603 4.7919154 -3.6577983 2.1051223 1.0705131 6.311095 0.24877656 6.9257507 3.201863 5.157566 -3.0797374 0.1082945 -2.8484247 0.041968703 1.2735033 3.1548035 2.7599406	7-(3-methylbut-2-enyl)-L-tryptophan zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy group to the primary amino group of 7-(3-methylbut-2-enyl)-L-tryptophan. Major species at pH 7.3. It is a tautomer of a 7-(3-methylbut-2-enyl)-L-tryptophan.
151171	-0.9203835 12.552731 -5.461537 -7.3136024 1.5189215 -10.919138 -13.117549 7.6464815 -8.32552 2.8916426 7.882746 -8.730749 2.7517817 12.846137 5.2371864 -5.050092 5.76384 3.7329311 -12.07719 7.86319 -8.467652 -0.70109046 -1.30439 -12.271439 1.2488465 -2.9584966 -1.1394753 12.289335 -4.256474 -8.806176 -3.354375 -1.5746946 5.0697427 5.833147 -0.5265133 9.647694 6.6577897 3.52201 -0.3303495 0.8878809 -4.077002 5.2889867 5.5316253 -7.1978836 -4.608647 -4.604243 13.951201 -7.1593986 -2.2498388 3.263467 12.462922 -0.17567326 4.194092 5.554168 -5.719591 -3.5852458 -4.4944577 -10.242229 -9.923266 1.5029496 0.5862979 1.069034 -1.8841754 2.3044076 -3.7868237 6.0885105 -3.790797 2.318812 -3.764436 5.5234957 0.88197196 4.991874 -4.6260424 -0.9928948 -3.1969821 -1.6649729 -6.9477124 10.384278 12.012529 14.525108 2.9733186 -8.140766 3.9630315 3.4558992 -4.468071 -4.0470567 3.0059648 -4.783898 12.77963 -5.0109506 -3.9675336 -11.638891 -1.834475 3.3921998 0.8115816 4.249103 -1.8242205 -2.2456834 -13.13984 1.055873 -6.8604584 -8.318764 -9.465687 -4.943574 7.3818626 0.8883087 0.019948423 -9.280006 0.8524786 4.3734956 -3.69813 -8.357331 -8.342245 -4.8803587 12.201046 -8.09016 7.9578686 3.5336862 1.5849402 11.140613 1.759769 -3.3356671 -8.832075 -2.461224 16.404932 -10.5621605 10.871082 9.733591 2.297994 3.3375916 11.234432 0.9346057 -16.759493 5.261079 11.610805 5.860364 -5.7423778 -9.722893 2.3231125 11.145897 -3.3542104 -2.327035 -0.8183704 8.127186 15.928742 -10.134913 -4.0838675 4.0120273 -10.520314 3.5600986 16.48569 -9.999928 -21.371109 2.901772 -2.5714586 -3.6587284 5.41267 -0.8412918 1.2679975 -15.631599 -2.4128368 -2.5954926 -10.958525 -4.7949553 6.9733076 -7.387704 17.887135 6.616949 -5.7012997 -6.4443164 -3.2935798 -6.4021893 11.927286 -1.2600421 7.4686213 -7.1876163 6.176885 1.5259938 -9.358007 1.2984385 16.753574 -1.0921369 -7.833108 -1.028009 7.238945 0.004339412 -13.628616 7.8641024 -4.823543 0.6891019 15.168289 -5.200515 -0.7133442 -6.251338 -11.864663 -5.219267 5.912123 -1.5189866 -1.4293478 -1.2263124 2.9844844 -18.052055 2.106383 4.851932 1.1982542 5.6530194 3.991041 -4.7945952 12.719203 6.13697 -0.6548512 15.063032 4.3487573 5.6115866 11.879864 2.5434542 -4.4704175 3.3700082 -3.1539972 -4.587411 6.109326 -16.218885 -13.370102 -7.56622 -14.000638 2.4115262 13.405215 -6.891532 3.0457165 -6.2556057 1.5685251 15.077088 4.1405554 -5.464069 -3.1892273 1.1100098 -4.420125 0.64243966 4.6149273 -1.6711271 1.253966 -11.31246 -10.061851 0.9740357 -4.2745104 -7.40072 9.295605 1.710735 -8.749321 5.5903416 6.365247 12.09799 9.671257 -3.471344 -9.252283 1.032403 8.697208 -6.3537216 2.4783676 -13.837862 -2.9343748 -4.8712 -12.517426 7.5062547 -14.20709 -2.394412 -5.343189 2.289689 1.6594702 7.6704698 3.6904986 -1.3268571 3.3731232 16.379822 17.392271 -11.19936 5.378027 8.42313 -2.2921824 -2.1593435 -14.651598 -12.76138 -7.633865 12.97101 4.731346 -5.2378545 7.0112395 -1.7253801 7.8452682 -3.569939 3.159855 1.4798474 12.073507 -6.307978 2.7846782 -8.212416 3.6500096 1.8342559 0.32916355 8.328222	Conivaptan is the amide resulting from the formal condensation of 4-[(biphenyl-2-ylcarbonyl)amino]benzoic acid with the benzazepine nitrogen of 2-methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2. It is used as its hydrochloride salt for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). It has a role as a vasopressin receptor antagonist.
70678875	4.5903625 7.463945 4.684304 -16.888443 5.385733 -10.087 -5.1371737 12.90932 -12.450267 6.3520994 11.193335 -18.9513 1.3168644 -8.498888 -4.800267 -8.622974 -5.6356273 11.236249 -18.278152 -2.2082906 -13.077226 -8.510698 0.19968396 -28.842758 -3.9347737 18.171236 1.7891282 15.273449 -12.223943 -11.135133 3.5503397 -11.164112 -1.769521 12.2997465 13.152623 12.738242 -12.812158 30.683537 -5.9091463 16.330082 -5.5957685 -21.36435 -1.1356975 -3.8460696 -20.906794 -1.1871022 -6.825022 8.373932 -1.5665467 15.700048 14.475098 8.397859 12.367026 11.771463 10.616672 -15.99069 5.265537 -2.0277052 1.8284478 -6.4498434 -4.5565267 -23.576693 4.4695554 26.620224 13.950785 1.1387126 -2.0776284 -2.8280845 4.829278 -3.715339 -2.1578739 -5.0470366 -8.74384 13.265568 -5.1628275 0.7160594 -0.71117544 11.471576 1.8086021 2.2302299 -16.229055 -4.652994 1.3068904 15.222489 5.646808 -1.4106042 8.942464 7.0879903 26.307451 -11.502459 6.174863 14.328866 11.076482 -2.6053815 3.4069152 -1.5049855 2.0972579 0.45880902 10.825992 18.065136 11.706656 11.518856 -10.684022 -1.4973503 -17.886147 10.60043 3.1964917 6.2994704 7.8593388 19.556173 -10.672404 12.96245 -16.207024 -3.6695423 4.1475253 -4.055545 -3.321096 8.867151 13.0307865 21.094315 24.201279 9.9781885 -17.350296 -1.159786 7.731045 -29.219748 14.138996 22.837448 3.4613218 12.087502 24.671007 -14.293116 -7.886268 9.867615 14.077839 -6.4730654 9.848415 6.0583096 29.067106 -3.8184302 -15.401593 2.6794095 2.6032908 11.20886 24.097845 -31.705046 -11.377822 23.524042 -17.48467 3.3972912 7.71954 -0.34061867 -13.284142 7.1471896 -12.555028 7.8030677 13.116711 22.100172 31.071785 -0.7203354 -20.16013 3.6441061 -13.416775 -16.40107 16.540735 3.9048555 13.068638 19.017365 -9.110598 16.430809 8.310398 19.236681 -3.4122438 0.76532733 -6.163239 -1.9595516 29.908506 12.731396 -29.16645 -30.60355 2.4542367 2.7867882 -9.964281 4.641425 16.132006 10.25747 -3.1308005 1.0895913 12.577653 20.74529 5.4758162 26.568138 -8.348076 -1.4639659 -1.6562943 3.2457385 0.42233804 15.829967 11.781786 2.9962008 -14.426961 -2.5053058 7.851653 7.757171 4.0303984 -18.523731 1.2288122 1.4444942 -0.4825902 1.2362156 -8.31026 -2.5338907 11.729875 -19.397623 -0.22547483 -0.76587284 -17.20172 -3.0852218 18.23439 -8.793729 -7.380781 12.317391 -10.333333 10.089133 -38.60399 4.49188 -10.861333 0.64095646 -15.5209 17.79951 -1.5590012 3.1317406 -13.704754 -8.978516 1.7110116 0.5223307 23.383347 2.706967 -9.214965 4.2295976 -1.6778021 -8.447273 7.862344 -5.6224585 9.009697 8.51255 5.830034 -7.0269604 -9.042149 16.54705 12.953133 -2.2102683 -2.41597 5.609374 2.775021 -7.7719703 12.545585 -16.552767 -15.287561 -9.089067 3.102448 -12.6396 -0.8982841 -8.97595 12.300458 -0.86349344 1.2687327 -14.618514 17.58259 -7.296966 -11.535722 -8.954741 1.6012925 4.6852417 2.0614831 23.584387 -10.130394 -9.801924 15.800536 -9.173456 -11.457542 -2.7099895 -5.8869176 -5.431406 19.911058 8.561815 2.9774017 0.2450912 14.511285 12.196154 18.515862 4.9929147 13.413951 -0.5212092 7.120581 -17.283089 12.349275 -1.1777784 10.150232 11.693736	N-hexacosanoylicosasphinganine is a C20 dihydroceramide in which the ceramide N-acyl group is specified as hexacosanoyl. It is a C20 dihydroceramide and a N-(very-long-chain fatty acyl)-sphingoid base.
24771811	-0.63058347 3.9229035 -4.1291413 0.051995307 -3.4051952 -3.3769367 -7.5105333 -3.8446405 -1.9867917 8.375896 6.938376 -3.200909 -2.4478743 12.066508 -3.0236 2.5832157 12.597399 -5.4388285 -12.936713 6.655493 -13.255061 -3.2987952 1.6101606 -6.631106 -10.124614 -1.6847266 2.8832545 13.183628 3.848412 -1.3106 -3.3587947 4.18406 3.2649784 10.690722 6.250262 2.1326337 9.605407 2.1383348 -5.2762084 -0.93387234 -3.4235249 -1.1904597 1.5874605 -4.126275 -8.300575 -5.093551 5.4770546 -4.4556556 1.2236598 2.8660493 6.7877326 4.1098547 8.353864 -1.2006086 1.8958008 7.0246496 1.9255937 -4.618432 -4.284806 -6.1939096 6.942056 -4.7628355 2.003722 7.4741316 -0.7848811 0.5454364 6.5615983 2.938535 7.2469535 -1.0440433 -4.5302315 8.056131 -4.6771116 1.530963 -2.018681 -4.9676876 -2.6131034 6.469217 9.229981 -1.8898451 2.7609963 -0.44953474 -1.5735652 3.13876 6.195908 -7.680375 3.7836132 -0.5847514 14.802845 -1.8514973 -7.607383 -8.177695 4.615197 1.2331403 -3.1685815 4.177274 5.1957874 0.4196032 -1.104445 2.7840843 6.628192 -2.9253304 -0.28909528 -2.0944633 -1.9192184 6.791302 -3.7471054 4.670613 -0.092821896 8.852437 -8.657472 -0.85963464 -1.5662533 -3.4195528 -4.093166 -6.402593 -8.176332 3.3725967 4.0157285 3.6259136 7.432519 -2.7157526 -3.5771375 -2.599 -0.41884953 -11.84935 12.884467 9.876649 -2.9540036 10.22594 8.257325 -4.7847695 -15.068058 8.740362 9.369666 4.528921 2.817773 0.7601877 7.241316 4.4650893 -4.638991 3.0439966 2.3071575 11.200925 8.409656 -17.249 -7.0406923 8.401715 -8.756122 2.4365697 -3.953957 -8.117862 -6.071739 10.434192 -0.9328017 -4.475956 5.8354883 9.048036 5.6721745 -3.762897 -4.601923 1.191247 -4.2827487 -3.3893948 -8.112944 -3.8821533 12.361642 2.4567914 -6.854259 -3.047318 -2.0174096 5.671712 7.9940004 2.9306705 5.222629 -10.185374 10.209685 6.849011 -3.9177213 2.1445613 8.380624 4.1289835 -3.414153 -2.0214481 9.622541 0.9306381 -7.6657534 2.2389324 6.048405 6.14887 11.044 8.573595 3.7651901 -10.617621 3.3306134 0.94202113 6.060333 -2.168056 -1.7862314 9.032883 3.3977547 3.0493593 3.2208118 5.542232 -0.11019845 3.238751 -2.851838 -4.713257 4.40856 3.9811404 -2.3351245 1.6026406 -1.3255354 0.7726134 6.0093718 5.0967584 -3.2142012 2.9683263 -6.0036364 -0.978804 5.34964 -4.071968 -5.135988 -3.8431025 -8.238757 -3.8470025 -3.1573586 2.7404869 1.3325014 1.6097445 6.879652 11.982799 2.830352 -3.3606205 2.3156807 4.8314714 -0.95053947 3.456169 -0.7111795 -6.63578 -2.3698542 1.8112535 -1.6464667 7.187996 -0.26828498 1.9998851 4.7721105 3.940193 -8.954869 -2.338184 3.585661 7.8235607 7.87989 2.4729357 -7.200286 3.0483148 4.1920195 -8.067635 0.2626475 0.97578484 -5.5947065 2.0102077 -5.110104 -0.07868543 -4.2458467 -3.7492256 3.7455413 -1.0366677 4.1841397 0.32785702 1.3186116 -3.6036942 4.315715 3.5932462 15.195349 -2.6285636 0.4312291 0.109056324 -1.0332077 -5.3079615 -14.8694725 3.5251489 -11.673421 4.8008204 5.60156 -3.774258 -7.971076 -8.8555 2.7234185 7.3972793 7.282109 3.156104 11.485915 -4.118638 1.0586526 -14.337093 0.60633886 9.63138 2.8544655 5.692019	(2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and perfluoro-2-hydroxypropan-2-yl groups, respectively. It has a role as an angiogenesis inhibitor. It is an organofluorine compound and an alicyclic ketone. It derives from a fumagalone.
4122	-0.118531436 6.2508435 -2.9942937 -4.1786156 1.2065634 -6.4016376 -4.611957 2.1932828 -3.7411423 1.5556569 4.227053 -4.696531 2.883463 6.0307274 2.644675 -2.9144104 2.5849354 1.4354229 -6.61578 5.6144667 -3.4929216 -1.761376 0.7450983 -6.436039 -1.726746 -1.9587603 0.30513692 5.548037 -2.6408687 -4.3782043 -1.6450919 -0.43350083 2.8821378 5.756559 0.3151287 5.585962 2.0974152 2.8141842 0.70897853 1.3883873 -0.4810973 3.905985 0.11593288 -3.0407214 -1.6429108 -2.734248 7.183106 -4.018505 -0.43605042 1.7386425 5.979836 0.5644434 3.178153 3.8101945 -0.38789982 -1.3349454 -0.94114625 -4.9629183 -4.023139 -1.1156747 -1.2588985 -0.45041448 0.7437558 3.1161356 -3.4645314 2.199741 -1.5564761 1.420919 -0.20782262 2.0836716 1.1176176 4.5486355 -4.967302 -0.9966259 -4.1541367 -0.905957 -7.5800695 4.232502 6.0700517 8.219391 0.87461036 -4.965718 0.98183125 2.139824 -1.4739261 -0.43150052 -0.35564414 0.08146533 5.9616795 -1.1520362 -5.2761364 -3.968638 -1.0872039 4.7592006 0.8150794 2.0173924 1.3756914 -1.559486 -4.6502166 0.2185215 -1.4297366 -5.5175824 -5.22037 -3.623293 3.1149766 -0.37922785 0.028025754 -6.0628023 -0.259304 4.4889984 -2.518634 -5.178471 -7.034587 -1.3703215 4.8438554 -3.1682742 5.289405 2.330683 -0.60043645 5.513345 3.9715853 -4.1961493 -5.182812 -1.8385926 9.120436 -6.3849134 9.120809 3.523527 0.8267151 3.7265477 6.144589 -0.56147075 -9.557352 4.867972 6.795905 1.6271958 -3.0427246 -4.2551103 3.0462554 6.436155 -3.387621 -2.020721 -0.79078484 3.4101076 8.450442 -5.705798 -2.1914544 3.114742 -7.672629 2.8520465 6.8557878 -2.0955713 -10.424295 1.9546654 -1.0375764 -2.0950358 3.5115151 0.3516242 2.34463 -9.2776785 -2.0293076 -1.0532804 -5.879213 -3.3798022 3.9787982 -5.776525 9.417704 4.867496 -3.1059396 -2.7046242 -1.2819151 -2.088913 6.604892 0.12827846 4.1546693 -3.5839844 4.6266413 1.6532084 -3.46186 -0.092221394 7.997885 -1.0215104 -2.0315998 -1.0254905 5.3652277 -1.4739194 -8.236838 4.340357 -1.5818477 -0.49030626 10.531191 -2.319666 0.32487875 -3.497393 -5.081281 -2.5512788 4.6783404 -0.82772803 -1.0007458 -2.0732346 0.6834346 -8.373334 2.9372418 3.4632604 -0.3668041 2.0998666 1.6524049 -0.21341878 6.8798656 3.75996 -0.5744504 7.4397535 3.077809 2.7171414 6.68165 3.7543685 -3.2573493 3.486289 -1.3676083 -1.6445252 3.5822716 -7.110348 -6.780257 -3.5072246 -8.518786 0.9485195 6.359447 -3.0473688 0.8836749 -3.2810419 2.0813193 7.8454833 -0.43466347 -4.271988 -1.5013707 2.5099442 -0.8941226 0.27897108 1.8312447 0.3469185 3.8572192 -4.5897036 -2.933399 -0.98767996 -1.8712157 -2.7312222 4.202675 1.2496369 -3.064398 3.5498543 3.453975 5.347393 3.9501176 -1.680843 -5.097377 1.3542984 3.8344185 -2.76382 2.191439 -6.296971 -0.90471137 -3.4417922 -6.6748657 3.5156474 -5.5052896 0.45567912 -2.0617597 2.3824692 1.7635067 2.642391 0.8203688 -0.40612322 3.6580434 7.5891476 8.294753 -6.3640738 3.4115558 3.8567667 -0.9134862 -0.67202044 -7.400569 -4.825928 -4.1616154 5.620659 2.689943 -2.2331614 4.9988766 -0.6460822 2.9777014 -4.1332254 3.2492921 0.34725145 6.1941276 -3.5399642 0.6507103 -4.8160625 0.12989342 2.4605138 1.2873243 3.66413	Nocodazole is a member of the class of benzimidazoles that is benzimidalole which is substituted at position 2 by a (methoxycarbonyl)amino group and at position 5 by a 2-thienoyl group. It is an antineoplastic agent that exerts its effect by depolymerising microtubules. It has a role as an antineoplastic agent, a tubulin modulator, an antimitotic and a microtubule-destabilising agent. It is a member of thiophenes, a member of benzimidazoles, a carbamate ester and an aromatic ketone.
25203312	0.034078866 2.9103801 1.3524468 -3.0753417 -0.004683785 -5.143711 -4.3146014 2.3941438 -1.9603349 2.3200035 4.753251 -3.483933 -0.501771 0.63786304 -0.46270955 -1.3280822 -2.5108025 1.6110132 -3.3130276 1.4385815 -5.2797356 -1.3066772 -3.80707 -3.0990095 -1.0790111 1.4365684 -0.18962923 1.6170626 -0.64374334 -4.118993 -0.16812822 -3.3404732 0.22411805 1.4582764 1.1349038 1.163635 2.7785065 0.842297 0.6630194 2.1719117 -2.5855331 -2.1500952 1.3305407 0.34212524 -2.6876566 0.9593862 2.6284618 -0.70804614 -1.9544863 1.0205187 5.3036995 -0.12371741 2.6055245 1.3552496 0.35852695 -0.6344686 1.1096115 -1.6641406 -2.5799294 0.12627627 0.30153418 -2.2480173 1.7392389 2.1657894 -1.6579216 0.76961577 -0.114719994 -1.6151115 0.8325456 0.3235328 0.11062345 1.9153831 -1.6937007 -0.7337561 -3.2789028 1.225018 -2.021038 0.9225325 0.37704647 3.4458318 -0.3535139 -1.78709 1.6507901 1.2381517 -0.8003603 -1.5076271 2.700925 2.7166824 1.6748583 0.7736289 -1.3075621 -1.7146939 -0.29170245 -0.101557314 -2.2281349 1.7502697 -1.0976365 0.28361735 -2.346155 -0.5879414 -0.61572474 0.2748065 -2.1781063 -2.0915294 -0.16532663 -0.7913333 0.85033303 -1.1277547 -0.8803215 2.7998319 -0.2750773 -3.8065271 -2.0905273 -0.51046634 4.1573534 -1.2189285 1.7266297 1.1269426 3.0832775 1.7032069 2.7930055 -1.7570834 -3.6877234 -0.35541707 1.5705473 -2.404008 4.0446415 4.4916534 2.0329432 0.056813985 2.7502902 0.73986894 -3.9956872 1.4863592 3.362944 1.6429837 0.6533094 -1.9894137 3.7498376 0.504062 0.38476986 0.58229506 2.6358442 2.8105936 4.995704 -3.7876663 0.12679473 3.2459507 -2.1657083 1.2402439 3.017748 0.23163876 -4.8813524 -0.9595837 0.8318252 -0.1585963 2.8991401 1.2959704 2.1022043 -1.6217542 -1.5565438 0.23031685 -2.8684857 -3.3529851 0.56103545 -5.295688 6.2693386 0.9063388 -2.220071 1.9777727 0.27883667 -0.86093915 2.5288594 -1.3286742 2.3233232 -2.2439284 2.824426 -0.30810177 -1.59501 -2.7439656 4.0713034 0.1603378 -1.8443837 0.20130908 2.9811757 -0.7823097 -2.8553293 1.6113478 -0.6632776 0.8514872 6.196254 1.9707695 -0.75826967 -1.8800414 -3.1753855 0.06844227 -0.70963836 -0.36514187 0.50613475 -0.66140157 -0.41784862 -1.5265102 0.3921768 1.8078276 -0.34022826 1.1397943 2.3040516 -0.68745685 3.201038 2.5986893 0.23671786 1.3496687 1.0537472 2.6163857 1.6000524 0.93108666 -2.1403065 0.9659144 -0.07346153 -0.24770682 1.8913889 -3.5985594 -2.7420592 -1.061385 -4.559422 -0.03772156 0.3244234 -1.8632905 -0.881905 0.16115679 -0.75071883 3.9931328 -0.4061307 -0.060715675 1.3825803 -0.6996304 1.2352548 0.8990396 0.35474768 0.69911504 2.5617836 -1.6441449 -3.5961628 -0.5309356 1.2968403 -1.9165576 0.51898706 1.6745051 -3.971379 1.1416005 3.6056685 2.6849298 2.7148957 0.78793347 -1.7076195 0.63517606 1.2124685 -4.05147 0.104879946 -1.46157 0.6636736 -0.08044073 -0.32927397 0.94955844 -0.8911764 0.21146157 -0.2269429 0.1029447 2.905202 1.122769 -0.50628895 0.23852614 1.9169134 3.5562735 6.677835 -1.5417309 2.0997043 0.28733718 -3.8970063 -0.6608562 -0.7194872 -2.1122935 -2.9452598 0.98962444 3.3902605 -0.51292545 0.19483289 -1.5801651 1.0488725 -0.17082757 4.833993 1.8397261 2.963229 -3.6607494 0.3494641 -2.6179574 -1.3208491 0.68170863 2.81925 0.5449644	3-(pyrazol-1-yl)-L-alanine zwitterion is zwitterionic form of 3-(pyrazol-1-yl)-L-alanine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is a tautomer of a 3-(pyrazol-1-yl)-L-alanine.
56927962	-1.6257061 1.6251341 0.33578354 -4.189225 -3.2171252 -8.974456 2.9530392 4.9481187 -3.6591024 6.7901683 0.9409809 -5.075148 1.5104461 -5.217714 -0.23054567 -3.2230556 4.5796475 -1.0976713 -8.720908 3.8982525 -6.7463923 -7.746484 -1.8694987 -11.474201 -3.1695487 4.6441875 4.1752195 6.9128485 -4.187942 -7.889912 -3.0279884 -1.8810126 1.5436761 9.130135 3.0727563 6.457919 -1.4021224 9.426296 1.20729 10.8555975 -3.7902756 -1.8953297 -0.7790422 -1.678578 -8.417423 2.3916214 0.84869915 1.1743941 -4.186654 6.034515 5.1192303 2.3491368 3.9482484 5.8693748 7.167771 2.5457623 2.313985 1.3759946 0.53963256 -4.1315484 0.8346324 -6.7715664 6.1073 7.334762 -4.138621 3.2116287 4.168921 1.2228575 2.3614173 0.44221598 3.0071163 4.824963 -9.158724 2.8382611 -3.4351556 -2.4420087 -3.257841 0.08770852 3.6954381 2.477683 -6.256179 -4.162263 -1.8841918 4.775078 5.9146986 -3.5561168 0.683329 7.7409563 5.30226 1.0356153 0.01415503 2.8907533 0.48103884 5.5009913 -2.587812 1.1385936 1.9058149 -2.5138807 -0.3240137 1.8671227 3.9701629 1.6487151 -4.6236773 -3.6402912 -2.5598638 -0.78335106 -4.443026 3.3282378 1.0749241 8.413866 -5.2532887 -0.7242517 -8.558478 -2.2185156 -0.9407958 -1.6695257 0.56195205 6.207535 0.8854025 7.061762 3.6218398 1.269916 -4.3192673 -3.7697616 1.161106 -7.317821 9.22157 9.050815 -2.0876796 6.86404 9.318967 -1.3030941 -8.793873 7.293153 8.054406 0.09586702 0.21265042 1.1198254 16.813778 -0.22874096 -6.6935368 -0.739575 1.4552274 7.3898335 9.476584 -13.742237 -3.5868201 6.12093 -5.7314076 2.2305372 1.6248877 -4.960791 -7.029826 4.1019654 -1.7843904 1.1208811 9.094192 4.9610386 10.952585 -1.5201119 -10.955168 1.8493046 -5.547299 -5.9499493 -0.10829606 -4.490574 12.773069 8.778463 -6.6439037 2.3526816 1.938895 5.96632 3.6143785 4.2688937 0.14706786 -4.6050763 14.71631 10.965512 -11.029083 -7.797413 6.459589 -3.9033632 -8.463533 4.1537995 5.7204194 3.1901553 -5.9207096 3.9244905 2.4684575 4.1652665 9.299909 8.061122 3.6493754 -2.0999315 -0.53942347 3.7186434 6.7528214 3.799699 1.9897201 -0.694413 -8.006542 -3.5765088 3.6253486 6.619724 -3.1374722 -5.2981915 5.4273953 2.7873273 2.2331614 4.470022 2.353493 3.3796897 3.6719518 -3.413611 7.3547425 1.601986 -10.332104 -1.4269673 8.1556015 0.08081183 -1.1865412 4.252686 -6.2771087 6.7175446 -12.450233 -1.8492812 -2.593418 7.6128435 -3.489684 2.5694313 3.505707 3.5484095 -8.017952 -2.4303143 1.1619009 4.4511456 5.078041 -1.039019 -4.788443 -0.43804717 1.8151335 2.773869 -1.7504656 -0.88570774 1.6395345 -4.265952 0.9421769 -1.5975026 -6.7176223 1.3949373 9.549001 2.9148102 -1.4238119 5.7521296 -3.8498445 -1.8986331 6.900167 -4.862816 -0.4833351 -0.59507734 1.7141112 -6.130328 0.14181888 -2.0076647 1.589958 1.0443403 5.932965 -1.2086004 6.85168 -3.689939 -3.714104 1.717795 5.686209 5.9234514 7.048691 1.458721 -7.02013 -2.5875776 -2.7927957 -3.0407634 -8.73739 0.82924116 -1.1539681 -2.896806 5.8039613 -2.9758258 2.446568 -0.7355267 5.793466 2.0782163 12.065108 -4.4013433 6.620342 -3.7879798 -2.5665684 -9.713789 3.1895847 3.3242126 11.587378 3.6595821	N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine is an L-lysine derivative that is N(alpha)-citryl-L-lysine having hydroxy and acetyl substituents attached to the side-chain amino group. It derives from a citric acid. It is a conjugate acid of a N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine(3-).
10918	-0.5158987 0.842052 -0.9518825 -1.3606699 2.4350088 -3.4105427 -0.11744714 0.5869101 -1.969439 1.0898918 2.0016956 -4.170173 -0.3022531 3.3620386 0.66486883 -1.1719186 -1.4227357 -0.9915957 -7.1308713 2.1220627 -1.4503051 -4.8105283 -0.18422578 -1.9477112 -2.2958915 1.9147598 -0.020777896 4.1284184 -1.0145618 -4.5029173 -0.34882802 -2.570323 -1.1146172 1.837725 1.7458944 3.9718177 -1.2736305 5.843336 0.47119302 3.3610232 -2.3044236 0.06384842 -2.0405087 0.08720358 -4.815392 1.2069162 1.8983141 -0.61848485 0.8767538 1.2942667 2.2240443 0.030416608 3.0842927 -0.6582477 3.0276048 -1.3383244 1.6466143 1.1574632 -0.3190433 -2.9142425 1.1238183 -4.259367 3.4895346 3.1328516 -1.1422737 1.2670171 1.5762974 -0.06134467 0.5968141 -2.0066304 0.30767316 2.0884233 -2.6034245 1.9436278 0.39726824 0.9532947 -3.5688484 0.9616496 1.1020043 3.494935 -1.6347548 -0.25933596 -0.45441628 2.6005363 1.1662352 -2.425277 1.5442863 1.3874414 3.5524585 0.48389876 -2.5157611 0.30922478 1.89158 0.019686908 -0.6619496 2.3411927 0.9635917 0.54784214 -0.042845458 0.6842721 1.138952 -0.41615176 -0.6371499 -1.4821376 -3.2517228 0.1243442 -2.550261 -1.1217161 1.4852419 3.5051913 -3.4467518 -1.1864165 -4.6734357 -1.1084039 1.997755 2.9914663 0.45025355 3.3454943 0.43729958 1.7344966 2.7266333 -0.14000632 -2.0164843 0.07223399 -0.14034483 -6.7676697 4.5685015 5.9402776 -2.0230474 2.1994202 2.889328 -1.4226371 -2.5449347 0.48501825 1.6341608 0.80621475 0.03361185 0.112975374 6.6940446 0.27717453 -3.1389792 0.859801 0.08372721 1.7074441 5.486931 -4.697721 0.29869062 2.4815695 -2.5836864 0.4873712 1.4344032 -1.2881107 -7.175625 1.6202022 -1.2109537 2.357829 1.5265554 3.2812333 5.5765743 -0.71017444 -2.6631055 3.620034 -1.2353992 -3.1862082 2.3315446 -1.9043636 2.5812037 3.7815444 0.1279246 2.4534662 2.5655375 4.9744163 1.9677057 2.7192533 0.20555519 1.2264992 7.712228 2.3651714 -3.4097223 -4.019105 1.6465329 -0.13611034 -3.4732807 -3.5401025 3.425533 1.2178828 -5.5398364 1.8555455 0.6575745 2.5636184 5.6791706 5.2164116 0.18215439 -1.90962 0.5074467 0.30848977 0.9403452 2.7591562 1.524388 -0.10497044 -1.6468403 -0.49252006 0.3468236 -0.27591074 1.8643751 -0.045171767 0.9529518 -0.99104196 2.732785 1.3844298 0.2749611 0.8793471 -0.25872058 -0.9281043 -0.42110205 0.9056703 -1.6484659 0.8660697 3.246727 -1.6725068 -0.55321395 3.1658292 -1.1158525 1.1369658 -4.454284 -1.6659377 -2.2821224 2.0306528 -0.092713706 1.3437485 3.686492 2.3291526 -1.4402761 -2.8715477 2.7658408 0.25419003 2.6935167 -0.13402319 -3.5243583 -1.2173028 -0.9132544 1.1513635 1.2208011 -0.6602342 2.4010384 -0.5959153 -1.5952994 0.6306205 -1.3587623 0.07865903 1.4778644 3.8602972 -0.29732993 1.310099 -0.7476296 -0.64200556 3.0206802 -0.38472039 -1.0813411 -1.4031059 2.1506343 -3.1368876 -0.49684235 -2.2652435 2.5577376 1.8792745 2.0670369 -2.7884848 2.6541932 -0.82849336 -1.6313335 0.16670957 1.8308053 2.9318297 2.9038892 1.3456085 -0.9653108 -0.884192 -0.30258018 -3.4196734 -2.0677116 -0.055673804 0.4407722 1.1762034 1.8897128 0.15278852 2.2289872 0.023543911 1.2611368 -0.9755693 4.3025618 1.0253061 2.9959383 -3.0796704 0.5134175 -5.545203 -2.0977414 3.1572456 2.9396977 2.566839	(R)-carnitinium is a carnitinium that is the conjugate acid of (R)-carnitine. It is a conjugate acid of a (R)-carnitine. It is an enantiomer of a (S)-carnitinium.
86290124	0.24720618 16.454945 6.5589266 -11.2637205 0.764906 -33.23079 2.007092 12.37841 9.530898 5.6930904 12.596263 -15.31167 -5.7679925 4.709779 -0.6619625 -11.510237 -0.5715046 -4.758891 -31.81016 16.376595 -23.633974 -24.051647 -19.28541 -17.281418 -14.457552 6.1250296 8.076185 14.372754 -6.2344284 -18.500273 -0.70884603 -11.440666 2.9686685 17.379694 22.989746 8.519278 -0.6108645 17.421776 -0.3210222 11.743502 -13.289704 1.028132 -4.1601653 -5.3936486 -18.623188 0.7673023 3.6392803 7.2443256 -5.815878 18.86252 25.509932 -1.4093635 12.818886 10.61686 22.773903 -7.464239 2.9559548 2.5215995 -10.056848 -5.1854115 3.9673877 -9.67448 10.464082 11.379633 -10.986905 7.500233 11.465204 5.267385 6.7748075 -6.5318604 3.1985056 12.561985 -22.509708 5.169972 -8.709959 -4.186419 -25.457684 9.044333 2.1285536 12.289367 -17.633032 -17.672289 -7.0032277 7.4904957 6.795998 -8.155159 12.4568 14.64993 15.578014 -3.6326368 -4.2657437 1.4569881 1.2938163 9.554773 -10.142721 0.90761435 14.25772 -1.411974 -2.0567024 0.5325882 11.983539 6.3039384 -20.438694 -6.266631 2.5776987 -3.383604 -1.6491367 -5.023882 1.6982088 19.525991 -18.208883 -6.328091 -8.774608 1.7325863 20.520079 -6.6327176 -0.094204724 4.706116 15.821623 15.055948 20.41934 -1.3408225 -24.519583 -5.5679617 13.23937 -30.25574 33.57417 24.499638 -5.9621806 16.927423 16.84279 3.720845 -24.318226 24.356874 30.297472 2.148494 8.541379 -3.0782187 33.709854 14.53759 -3.8437457 -6.361019 5.6460814 17.178186 36.272476 -21.64133 -3.9234545 28.43232 -19.771976 0.947057 13.478354 4.965335 -25.456678 2.3949893 0.7780131 4.5154843 27.120726 17.00864 26.656286 -9.84391 -26.77543 3.228812 -20.643053 -12.852592 10.341305 -18.151886 38.624542 13.378252 -24.187614 1.9518845 7.374975 18.258429 11.107354 -4.48261 -2.1115444 -9.262673 30.86847 20.746624 -7.4332876 -15.476199 1.9357784 2.2512286 -14.874525 4.2663617 9.265647 -2.2867668 -3.5209925 -2.6259534 7.3955235 4.3477745 19.171244 18.715364 5.1110907 -1.8012419 -9.562768 6.896198 7.3563876 2.534378 -1.2392561 -0.44133237 -13.494129 -9.321497 10.760744 23.12345 6.1403475 0.565872 6.919794 1.5805863 9.729931 15.758831 2.472301 -4.654341 -6.568885 -1.4002919 -2.1506016 10.846152 -11.385845 2.047728 12.659482 -2.7304876 -2.9402838 -0.81316596 -11.309025 9.38413 -19.125328 -10.352343 -10.522515 2.5178804 -5.5944834 7.1376386 -1.0503579 10.939962 -8.901044 -3.9398832 2.2785082 -0.72481966 19.677408 -3.1778738 -11.180264 -2.5829594 7.654111 -1.8057282 -4.266533 -8.957989 14.149064 -4.095405 1.8961545 -5.037177 -9.041732 2.0582008 16.859407 9.078139 -0.31971642 8.488168 -1.4613199 9.814964 8.524524 -21.776817 -2.427129 0.8825777 -1.3145055 -11.3087225 -0.28604326 -2.039818 5.502718 -2.4855616 7.6033254 8.20756 17.421246 -8.582426 -0.44966114 2.5596352 11.17378 4.9856777 26.92879 11.328357 1.8190283 -10.00007 0.9363508 4.1025724 -4.4092083 -6.5338006 -8.226462 2.79145 19.712318 -9.053574 -4.3749604 -5.917037 14.699355 -0.5295553 21.259726 -4.567171 24.341091 -11.661617 2.7768362 -22.526241 -6.669325 -0.2657709 14.113093 9.96772	N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine(3-) is trianion of N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a dicarboxylic acid anion. It is a conjugate base of a N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine.
4661	0.3156852 4.861145 -0.52401733 -2.456955 1.0768745 -6.0387626 -3.429823 3.298962 -2.0794284 2.2431169 4.2382936 -4.786239 0.9790981 2.0657294 1.0219496 -1.5677556 -0.43245122 0.39239207 -4.1325026 2.734183 -4.304392 -3.2077591 -0.51537 -5.167985 -0.7658767 -0.31835428 -0.22037862 3.4848108 -2.3663702 -3.1253486 -2.4577296 -1.9237022 2.1486073 1.3732551 -0.47494164 4.137607 0.47185066 3.4539008 0.4998722 3.274024 -2.7924795 0.17851634 1.3807805 -0.8295882 -2.1679552 0.00219661 4.483912 -1.782237 -2.5973172 0.9581089 4.6256623 0.28977838 2.22112 3.742072 0.11903927 -1.3475461 -0.056675572 -2.6895845 -3.0658686 0.43639392 0.39400107 -0.7733202 -0.19195467 0.29541117 -0.5543092 2.378319 1.2558427 1.081935 0.24899939 0.994305 0.7629031 -0.3007037 0.1614536 1.4953139 -1.3757449 -2.8352194 -1.8335488 2.2937934 4.6631107 1.5394439 0.44387862 -4.9241548 -0.51827157 0.06338605 0.9634374 -2.3925576 -0.71185064 1.2558452 2.4340193 0.12278187 -0.5109235 -1.5533284 -0.044675574 1.384807 -0.3429029 0.8294327 1.7771542 -2.2852805 -3.5901327 -0.3918097 -1.3030186 -0.5824754 -3.0625913 -2.404903 -0.37944502 -0.08062915 -0.12716591 -3.323621 2.4418623 1.267747 -3.9818108 -1.8145773 -2.7482486 -1.0436736 1.5036017 -1.8331406 0.5930246 0.45480555 0.38710555 3.3268495 1.8844935 -0.46003237 -4.1255035 -3.9273648 4.266594 -2.6161726 2.948965 4.5413013 -0.20480445 0.35186404 1.4274439 -1.5795912 -3.6161249 1.8643732 1.2891347 1.9691108 0.0013192743 -4.1649647 4.393861 1.1656978 0.8348819 -0.0681962 -0.35576868 3.302027 6.8921237 -3.902037 -0.6395053 4.1591506 -2.5322912 1.2438554 4.4241686 -3.1368754 -5.058558 -1.2916318 -0.04163885 0.7994679 3.2156582 1.3785362 1.3378633 -1.4801182 -3.3923306 0.16957508 -2.959416 -1.2382171 2.1796522 -2.5790398 6.6848345 2.8022695 -3.7377691 -2.4545338 1.739273 0.9507414 4.415546 -1.9148965 2.8875117 -1.3202227 6.655557 1.5256164 -3.6047196 0.094737224 4.2550526 -0.91226393 -4.431621 -0.95901835 2.048172 1.8330194 -4.6335135 1.5618826 -0.4583954 0.023069084 5.4435573 1.3399757 -0.21502605 -2.256737 -5.332344 -0.11761063 2.4257479 0.79159427 -0.43891314 -1.2625034 -3.9180813 -4.9579234 1.5091947 2.5883818 0.25287965 -0.16983795 1.6069989 -1.0427656 3.6056383 3.6633735 -1.5418999 3.873822 0.6371605 1.0634265 3.0512776 -1.0067831 -2.7803717 -0.614591 0.6132961 -1.842432 0.7553356 -2.666211 -4.4330797 -0.42162856 -3.5120542 0.19970948 6.1280313 -1.7546289 -0.25322068 -2.7756157 0.7000546 5.331811 0.50315917 -0.7293191 -0.26093245 0.5682039 -1.6321312 1.1555896 0.6017945 0.46724802 1.5832891 -2.9288015 -2.3625145 1.0490102 0.85525405 -2.8862278 3.2856154 0.45303667 -3.8970494 1.8068084 1.4020056 4.342281 2.2259867 -1.8460792 -4.0902843 -1.7297704 3.8072486 -3.4121094 0.03878656 -5.283517 1.1610112 -3.0796616 -1.0408914 1.7728357 -3.590732 -0.9961257 -0.24141017 0.6970923 1.6841289 2.0315332 0.7102666 1.163531 3.3156388 5.6714854 6.7317 -2.229686 2.7251987 1.5617628 0.23770726 -0.36907923 -5.3461275 -3.4690247 -2.1476076 2.435773 2.9596794 -2.0313973 2.4043138 -0.413284 2.8792143 -0.53814226 5.2768855 0.8329094 3.3932254 -2.713984 2.789721 -1.5309007 0.7412954 -0.34912306 2.4984365 2.9217381	(4-nitrophenyl)acetic acid is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the para- position by a nitro group. It is a C-nitro compound and a member of phenylacetic acids. It derives from a phenylacetic acid. It is a conjugate acid of a (4-nitrophenyl)acetate.
16116602	2.674164 5.990546 -1.3152076 -3.8856115 -4.5565367 -10.308271 -6.308208 0.09175794 3.20878 5.5851517 14.475497 -11.855066 -2.4624124 18.208292 9.792508 -0.69529486 15.550208 -1.3682767 -18.18679 7.535658 -3.4507542 -15.735127 -3.1201694 -3.42537 -5.5160704 2.8683276 0.757522 18.13113 -0.9010209 -7.2548327 3.8326433 -2.5764074 4.189212 9.430764 10.256388 2.519864 1.568777 5.5042214 -2.7601752 -5.802535 -5.7178206 5.2986865 7.0592465 -11.910981 2.580003 -4.2427974 6.259249 -4.0447288 3.3732202 8.456538 7.6303854 -6.5005684 6.7936444 3.580459 1.7132612 9.698747 -8.067106 4.7565618 -1.8641993 -2.77008 3.748764 -5.0599623 -5.2370453 12.038271 -1.9463272 -6.739036 4.752175 5.600021 0.19303857 -4.214258 -1.1428406 -0.46067184 -8.655611 -0.213281 1.7903728 -6.156924 -9.590367 17.136507 11.041277 10.197201 0.28306317 -3.5048606 -2.2552507 5.3334117 2.3696947 -4.7445097 -2.0018442 -8.572246 14.831821 -5.6462455 2.0523095 -6.797103 -1.4577554 -1.6947402 1.620942 4.3203506 4.094779 5.2537475 -7.7851825 -3.729407 3.9374094 -15.077268 -10.035098 -0.41435075 8.484924 8.897022 -3.412436 -10.213086 1.6815326 5.242531 -8.780249 3.0088968 0.66270024 -3.7687728 12.814407 -7.8679857 0.047186702 -0.15597513 7.320287 13.026925 8.4125 1.3995196 -3.3612185 -1.9693894 14.513629 -17.59212 11.779639 6.620908 -9.717594 8.658194 0.8820313 1.1794916 -14.125496 2.5605643 17.81584 9.282951 0.8215458 -2.2232158 9.0201645 15.052411 -7.1711483 0.079809465 -1.3146118 3.894012 9.857662 -12.374766 -9.982121 4.1058865 -9.382115 -0.14784028 3.0569243 -3.6178164 -17.571583 5.0320616 0.34704357 1.5090636 7.7383623 2.8162017 7.243588 -11.039579 -7.7825913 2.2678695 -1.9390671 -5.696337 1.3365045 0.4316978 16.265982 9.258729 -9.4851 -7.436742 2.5456653 11.549344 5.109068 -0.85076815 -2.5333722 -2.4014208 2.6585293 6.5305085 -4.594136 5.0646687 -0.5368766 -0.2434756 -14.499419 -4.2390885 4.671403 -2.0059083 -11.090722 2.7286334 1.7465492 3.1131938 7.5034165 2.1344147 2.6329315 -1.6723974 2.3173237 1.0602049 10.323557 -3.3936718 1.753458 2.0371797 7.0714383 -2.3610168 5.2391586 8.637065 1.2216524 0.9832811 2.5676298 -4.436577 6.3039117 4.103224 -1.7064315 6.5405645 -2.5442946 -8.8957205 5.0298023 2.1319728 0.9666086 2.198863 -0.25687948 -1.3753603 6.926384 -10.199064 -9.162473 0.08839112 -4.6877995 -7.3885694 2.236297 -0.35481766 4.01426 0.025554165 7.335339 11.559863 5.2482567 -3.885027 -3.2433503 -0.0722283 1.2337646 1.0954543 -6.961864 -10.308614 -2.5309427 -3.8764064 -8.4074745 2.1400368 -0.8347487 -0.7441165 0.2869752 3.2420077 -5.5036345 -3.8685746 1.4437424 8.050174 0.6286027 2.1992602 -1.3043985 3.9289908 6.827481 -5.9140577 0.048845824 -5.314669 -5.8994427 -5.3332305 -7.694102 3.280133 -9.621376 -1.7513008 3.3342052 0.091879785 4.867209 0.9245841 4.5091844 -7.1112804 -1.1211246 14.705786 11.289277 -0.57246625 3.2766318 9.29288 0.43746835 -3.2860465 -16.67799 -5.429707 -5.040224 8.298317 6.2649727 -7.949979 -4.909709 -0.23772052 13.771957 6.411984 3.4263668 -2.336459 17.211205 0.6340345 -1.9891045 -14.388393 3.6774976 -4.297733 5.74307 8.86354	Schweinfurthin H is a stilbenoid isolated from Macaranga alnifolia and has been shwon to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromanes, an organic heterotricyclic compound, a stilbenoid and a member of phenols.
132282532	7.288865 11.387459 0.97615594 -5.63656 -1.8459754 -8.459993 -7.3857493 3.7672622 -9.670931 8.062861 11.488003 -7.5004406 4.2803793 5.1834474 3.304487 -6.751687 7.054622 4.741008 -17.829208 6.09343 -3.1767607 -7.237054 -3.5159624 -8.814339 -8.818965 5.3815494 6.8994823 12.526133 -4.8382897 -8.500971 -0.33642986 -3.4390326 -4.016631 6.4199266 16.47181 6.8091474 -0.37945923 5.9743786 1.1224272 2.789369 0.4734581 -3.5285034 0.64787626 1.0327986 -7.636004 4.10236 -1.4822894 1.9445279 -2.0125759 2.4210548 7.5503497 5.912476 4.7383184 5.2518435 0.6107329 -3.6980634 -3.8063567 1.6720942 2.5274513 -5.61139 1.9482772 -7.501373 -1.4216763 9.51188 2.3210123 -0.37137327 4.1232376 1.0216362 5.6099234 -10.632505 7.350524 -0.4310405 -6.9965386 0.86692107 -0.7541125 0.88920754 -7.3335137 8.93166 2.3043532 4.483855 -4.533133 0.9192086 1.4976107 11.379476 2.3749812 -2.2719038 -3.273498 -2.7468224 10.752902 -5.8960776 4.626376 3.5941536 7.7464337 -1.7129074 -2.3520384 1.7829798 -1.5736339 0.0050869044 -1.2509677 2.3580453 5.592131 -1.1399527 -7.524724 -1.9781584 -3.5056107 7.536771 -2.7628536 2.6526234 3.8441696 5.699799 -4.963808 0.072792225 -10.45543 -6.710334 0.44831958 -0.94526017 -7.887274 8.218505 5.9860115 10.4768505 11.814698 -0.44788846 2.8277276 2.4791758 9.122037 -18.438417 11.219928 10.940979 -5.361786 8.159032 8.948428 -3.9097495 -5.9820623 4.735816 10.228547 -6.1859226 3.0670373 1.2566994 12.86205 4.979738 -1.5303922 0.47298214 4.0546937 6.527588 10.11398 -14.014909 -5.434501 9.275248 -7.5527735 -2.8232017 -1.9093039 -2.5965776 -10.089835 4.3978558 0.99623716 -2.2344413 0.08844918 10.396386 14.526843 -2.4666667 -12.101409 7.923387 0.20047688 -5.1870675 9.425517 0.5367784 6.6418104 11.871713 -2.9889398 3.919919 -1.9720193 11.524705 -0.48099497 3.1683629 -4.3478284 3.9957442 13.036589 4.4867144 -4.447283 -4.116258 2.1786559 2.1893513 -10.398212 -2.0063007 5.6592703 3.542436 -5.9308796 -3.6754758 3.1041408 5.749661 4.1200514 11.2701 2.1803617 -3.4765587 5.508221 7.4350996 8.07382 2.0434933 7.4557223 3.1934333 2.9905438 2.2856815 0.49327672 0.2231836 2.6583734 -5.352349 1.2532859 -7.6268463 4.6307373 -3.4366016 0.110167325 3.335503 7.74978 -8.398536 5.196895 -3.0737658 1.2680843 -7.07734 5.6130304 -4.1058373 -1.9138173 7.965153 -4.803863 4.5750294 -13.282745 3.228864 -9.667885 0.03275942 -2.8665679 7.003497 3.6861696 2.251075 2.4976585 -3.5223498 2.6349976 -3.1899233 5.610687 -4.739478 -7.8132806 -11.697613 -5.215941 -2.9558096 0.5870023 -5.426835 0.9848472 6.8763094 -3.522402 -1.1865039 -4.6916685 7.6373615 8.183194 3.0762768 -0.5237602 3.0667987 3.2257073 -4.708301 9.964734 -2.0489078 -11.214713 -6.3970275 3.8736086 -7.2538047 -4.0689907 -4.3841734 0.9146327 3.4807973 11.298409 -2.8047938 8.877376 -1.6172942 -5.0354505 -2.460602 0.72498095 0.58188915 0.6738294 12.105692 -0.6390403 2.780842 6.532594 -4.124476 -8.69314 6.824225 -3.4551797 3.7105622 7.2581015 4.4729834 -0.83377546 -1.4029125 9.729179 7.8322277 5.741764 1.5479615 4.91709 -0.68150496 1.3610888 -2.0459218 0.63474697 2.5443163 4.2661715 3.5551078	7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid is a docosanoid that is (9E,11E,13Z,15E,19Z)-docosapentaenoic acid carrying an epoxy group across positions 7 and 8 as well as a hydroxy substituent at position 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, a docosanoid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoate.
71768161	6.2790365 15.381077 3.669203 -13.198001 -2.5587716 -11.763079 -11.669363 3.4679885 -17.814245 12.472903 23.559944 -11.790355 7.3989544 0.12656572 2.3920875 -6.72242 6.7304373 11.560877 -22.400541 3.102352 -4.0908923 -3.9030726 1.3878419 -18.5637 -9.862456 10.479755 4.2903767 20.535597 -9.657868 -11.67339 2.385903 -11.447274 -7.1947 8.958395 23.48562 14.12079 -2.6889417 19.309086 -1.2569343 11.547475 2.680735 -17.307636 -3.9604528 -4.06335 -16.647156 3.520957 -1.9024 5.7489767 -5.1846776 11.0590725 17.012674 10.7509775 14.079177 11.463252 8.02175 -11.706461 -0.9139408 2.55816 0.29339534 -8.413277 -0.17314422 -19.528734 0.5860303 23.83475 6.290345 3.0737042 4.4461737 -1.5911562 9.019813 -15.008038 6.0785804 -3.7398746 -9.900749 5.0562367 -3.626749 6.1463695 -7.693325 15.146674 7.4320445 5.252508 -10.848016 0.9489709 4.2895837 20.488749 5.374199 -2.3368292 -0.15305194 1.069846 22.845402 -15.522765 4.7519603 6.9252453 14.453405 -4.254987 -3.0740483 -1.0288974 0.4519412 1.8422166 5.41504 9.823676 9.960032 3.5864573 -10.440993 -2.4973657 -15.645703 9.589401 -1.5252048 2.584918 8.1312685 15.85772 -10.16796 3.0483794 -21.4083 -8.5402355 -0.122265786 2.4814928 -14.080313 14.960236 13.40575 18.388727 26.063068 2.7883441 2.4770498 1.4454235 17.73574 -35.956852 19.037302 26.840355 -7.0112615 19.692818 20.235151 -13.037461 -9.827073 7.626486 16.389055 -8.218069 6.5632973 1.0207546 24.449152 6.7297854 -7.244683 -0.2955453 5.297485 9.666934 19.204119 -31.343624 -7.7196884 20.264442 -16.745745 -2.1287575 -0.08737922 -2.8664784 -18.586823 6.066951 -6.036471 3.442124 2.858394 18.38714 29.324656 -6.1176524 -21.660332 9.885722 -5.1470504 -12.132646 18.350712 3.2458794 7.3073974 19.63522 -8.66777 12.2727995 2.8518667 17.245104 -1.8370873 5.7289343 -2.2551467 2.6133919 26.389458 9.582785 -17.580229 -15.849892 0.57310826 5.5199056 -9.886683 1.6302857 14.416451 6.009432 -6.8474603 -2.1370926 9.8865795 14.908056 3.963376 22.064863 0.764323 -3.711303 5.3940377 8.350972 10.466243 9.688318 11.753423 5.254959 -3.1095705 2.0643177 4.5205736 1.664861 6.9069567 -10.8045025 1.8709779 -7.1073513 4.760016 -3.6854913 -7.7278647 2.838308 14.169503 -18.443903 4.9554844 -3.1543574 -0.7059599 -11.739068 13.551667 -7.4386926 -7.1414275 18.531347 -11.949545 7.883038 -32.677876 9.623059 -15.380687 -1.9575871 -11.250344 13.451125 7.6945996 3.4412794 -4.558984 -11.4579315 6.2027483 0.4999013 19.991657 -4.215865 -16.025763 -9.328194 -3.4375515 -2.9731414 5.6962047 -6.1903706 2.2681513 9.506783 -2.7069006 -1.1344119 -8.425077 23.18113 15.940948 2.9132965 -1.5120175 4.4069233 7.6947246 -11.003753 17.515461 -6.9918637 -16.162481 -9.8324175 9.120309 -10.012183 -6.975735 -9.404473 6.7377434 2.8681047 10.457471 -7.3365097 17.369307 -6.554537 -10.09459 -5.900328 -0.38103756 5.151855 -1.4938914 25.515137 -3.5324287 1.2900559 17.041967 -7.6731634 -13.205903 10.279509 -6.08395 4.547729 16.987305 14.683675 2.632245 -7.8882437 14.125466 14.657059 12.146422 3.8645685 12.488677 -3.475705 8.412307 -6.079666 5.0920486 1.5555602 3.542374 4.3270245	1-O-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-N-acetylsphingosine is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from a N-acetylsphingosine and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
91853646	-2.8486252 8.353795 3.5498235 -2.8486454 -4.054827 -18.78519 1.0447104 -1.1378188 8.359717 4.437184 2.1816397 -5.2949004 -7.40451 3.6369534 2.4993021 0.554641 5.822538 -6.897336 -20.798443 11.139834 -6.0172815 -17.281162 -10.944339 -6.035943 -5.7954144 3.2337599 5.0819817 7.0964503 0.896092 -7.592309 3.4427245 -5.693497 0.974507 9.674522 13.774203 3.0424116 -5.4150925 9.584252 0.014669776 1.2302732 -10.373188 5.2271576 1.9882655 -0.37909442 -4.4466987 0.2970421 -0.9085688 7.6860256 -5.034192 17.413128 8.790446 -2.1057105 8.720879 3.5627656 10.845324 2.3147836 -1.1270462 12.502606 -2.5818186 -3.2917767 6.9482965 -8.2578335 3.5147371 9.780029 -7.1687613 -1.06031 7.562576 3.2902467 -0.71260095 -5.6451564 1.1447399 4.915941 -11.308693 1.6389091 -0.19829312 -4.3818073 -12.80444 9.290733 1.6195636 3.660556 -9.6643095 -8.294597 -4.3318386 3.9459426 6.38833 -5.1120524 7.8245707 3.4390354 9.601859 -0.7037379 -0.0026268363 -1.5702013 -0.76188433 5.2511396 -1.4116497 2.2060845 7.693267 1.6415964 -3.9359243 -4.1401234 9.766792 -1.8248533 -13.269383 -3.6946797 7.971645 1.25781 -4.9647865 4.1181326 0.6070916 6.4424906 -6.8995485 2.337999 1.1654114 -1.8630319 13.987794 -9.0078535 -4.7303653 6.634365 9.53817 7.659417 5.4331646 3.679273 -10.970152 -3.6149755 7.683711 -14.003453 12.7788515 11.3356905 -10.5955715 7.8145714 0.19305699 7.7277975 -15.713511 14.262763 20.251848 0.630037 2.3486319 -2.174538 20.104145 11.318385 -6.5227776 -1.0690248 2.7970507 6.072614 18.86672 -11.562831 -7.380513 14.35481 -9.238211 1.0737104 3.7072833 5.3078084 -12.074154 4.293526 3.890058 4.160445 17.809067 10.164487 17.380293 -5.1959534 -16.106937 -1.2653722 -8.805584 -1.5723742 2.8190994 -3.287492 24.699911 5.572 -11.27775 1.205184 6.215486 10.001108 9.184816 -2.858563 -4.3589773 1.4915893 17.640415 15.765728 -4.7919703 -2.690106 -8.397299 -0.95004237 -11.221769 3.945673 2.452385 -0.665848 1.2497942 -4.4250197 5.5568037 0.4861795 8.846925 6.3419585 4.0363607 2.7248907 2.0785666 7.5537496 6.4339643 2.6148713 3.424123 0.64566416 0.08116758 1.3757167 5.646972 11.056693 5.4608054 -1.3540108 1.7143378 -1.4674768 1.720649 6.4795527 5.4406347 -1.217276 -5.8705587 -1.4249644 -1.5024115 7.1648536 -4.2425256 -1.2035649 6.970902 -3.8524327 -0.19685793 1.2690034 -2.8441226 11.282381 -8.494852 -7.2124085 -7.813315 6.660035 0.27297032 6.7063193 1.6305313 3.1943254 0.38864377 0.7915509 0.6022681 -1.1170757 7.462513 0.910112 -14.03921 -8.838139 -1.1333017 -0.15963098 -1.9506338 -1.8881763 8.587506 -0.16508344 -0.76059747 -4.4289517 -4.4484863 -0.8199334 6.678814 3.6450279 -5.418061 6.6260777 4.6119695 5.180255 2.2257156 -11.034413 -4.5531693 3.5162344 -5.721961 -6.9338484 2.158943 0.056131743 1.3523285 -2.694629 7.286167 4.2074924 10.541405 -4.6189284 2.0864162 1.8942832 -2.1669037 2.0260053 14.084586 13.313592 -2.8988497 -5.8188043 4.2371492 5.3641415 -1.5096347 0.6520296 3.085019 0.8781215 9.538864 -7.6304207 -6.1339107 -1.1430001 10.935188 2.3058133 7.9047446 -9.51469 18.680777 -4.273382 0.63034123 -17.849085 -3.0043387 -4.0424924 9.140411 6.049313	Neu5Ac-?-(2->3)-D-Galp is a amino disaccharide consisting of N-acetylneuaminic acid and D-galactopyranose joined by a (2->3) glycosidic bond. It is a member of neuraminic acids, a partially-defined glycan, an amino disaccharide, a member of acetamides and a monocarboxylic acid.
70678619	4.5638814 18.394154 8.013061 -15.927347 5.879658 -29.811293 -3.1231155 12.95056 -0.41481188 9.314149 11.572503 -23.521572 -7.9147015 1.336638 0.11061303 -9.755934 -0.5798099 3.8715205 -40.450512 8.94439 -20.391176 -22.506727 -9.075724 -31.38367 -14.812142 20.992718 3.847186 20.493147 -10.584739 -16.87276 4.0548763 -11.556331 0.54762125 20.719154 29.777 11.991979 -14.483114 37.283203 -5.101792 15.771954 -17.435785 -17.548452 -4.57809 -5.004173 -24.159924 0.7930012 -5.8705435 13.207523 -3.4465368 30.865446 23.10843 5.804295 20.90988 11.542424 25.473703 -15.0395775 1.5052139 6.07817 -3.869415 -8.818614 0.88508135 -30.408417 6.546232 31.011805 7.9221807 0.82439387 2.1698928 0.7442624 3.5664346 -10.729059 -0.6235177 0.90868366 -18.091646 16.888966 -4.4719486 -3.490335 -16.420343 20.551548 1.5452142 5.2701044 -21.534636 -12.691681 -3.015028 16.036127 8.004258 -3.4361007 18.755543 10.214275 31.899765 -13.792695 4.6814227 10.817657 10.349498 -1.0228842 1.1577376 -3.7207727 12.093966 2.6700177 11.55421 14.127161 20.636786 11.99254 -22.49028 -2.6017883 -8.730039 11.07753 2.6699352 7.7744555 9.438178 22.182962 -17.777681 15.250908 -12.26093 -4.367213 17.501045 -10.571192 -7.442709 11.7584 22.664192 26.194113 32.687935 11.226919 -29.939692 -3.6252332 12.308181 -44.810555 28.109795 30.828945 -8.15964 20.07154 23.710955 -9.015939 -17.857252 21.657246 33.680958 -2.80591 15.492998 1.3601953 40.5439 8.095639 -20.183033 2.0591085 4.980053 13.57001 42.77391 -35.863815 -16.182083 36.411377 -27.576376 5.152311 17.324434 3.8004231 -23.311193 8.696668 -11.144561 13.350059 29.501438 30.539766 45.7702 -5.6488404 -34.06014 6.1201153 -21.020401 -15.876038 20.912622 0.39201316 37.706062 22.877922 -18.991749 14.643732 15.904169 30.096579 3.8950453 -2.3219345 -8.221725 -0.8032441 39.267292 21.966652 -27.381832 -29.70325 -7.697715 4.9093595 -18.708076 3.731215 15.978645 5.547066 1.9255292 -6.522311 14.580465 18.091873 10.80045 31.927572 -4.507493 2.8838143 -1.5779624 9.577981 2.3635259 15.722102 9.851654 3.2666724 -13.80058 -3.2655401 13.226794 18.551273 10.189077 -15.426794 -1.3678231 2.7038426 2.371406 10.023915 -4.503965 -4.7742147 3.2879183 -19.173588 -6.104903 6.1362915 -18.027771 -0.7827083 24.119068 -13.940218 -10.025064 7.780375 -9.480851 17.046028 -39.370766 -6.520651 -18.473204 1.8571733 -10.206503 19.500418 -0.2896906 6.7369657 -10.696664 -6.0743737 0.16522259 -0.27980977 33.38947 0.8001235 -18.772058 -1.3866748 -4.6900244 -9.127134 6.4250317 -7.688612 18.561012 10.046878 5.018692 -12.338667 -9.052958 13.268702 14.952427 0.55283433 -6.972418 11.645282 9.100288 2.2303643 10.80726 -28.958143 -19.904728 -3.521982 -2.04427 -15.8162775 1.7566824 -9.562977 15.19956 -3.872414 7.5475364 -10.109622 24.590872 -9.298131 -9.743698 -6.499287 2.3269322 2.5291305 17.202679 36.19272 -10.497015 -18.19496 21.17234 -2.5750473 -6.113267 -7.7677126 -6.2507315 -5.259949 28.980583 0.21787995 -2.1074994 -5.654955 22.372066 13.955993 20.567736 0.029558912 28.294653 -3.8662899 10.09785 -28.115995 7.4326854 -3.1986341 17.45996 14.531605	Man-1-2-Ins-1-P-Cer(t18:0/26:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(t18:0/26:0).
445643	6.817902 11.074435 -7.022093 -3.43371 -12.666683 -9.935863 -12.8670845 -0.6680773 5.8788204 13.392444 8.206936 -5.369025 -3.6044421 26.666498 1.3569784 2.324087 20.947447 -2.8160613 -26.701834 14.901087 -8.83262 -16.755653 -16.605543 -4.0843525 -15.923212 -0.56865287 1.7627372 28.20985 -0.27833495 -8.28085 4.828375 -1.4673092 0.78717923 14.398895 26.151644 -0.92294973 -2.1972136 9.980408 -7.311771 -5.58255 -9.280722 10.065627 11.723852 -3.8977625 -0.5638272 -11.935027 5.1100397 -5.655221 -0.66381085 13.137179 14.129037 -12.396288 10.948311 0.29538128 6.1891007 8.745621 -6.889177 6.6185503 -9.171651 -1.4051191 9.182694 -6.5112615 -6.3925776 24.748274 -7.046386 -4.5787315 5.6599774 13.106139 8.198765 -8.558951 -5.0711746 6.227069 -11.976819 0.30927163 7.298528 -8.230936 -16.747057 25.173412 9.634047 14.405096 -14.906742 -8.265302 4.5482054 13.882201 5.414879 -13.1168995 6.5591326 -11.293807 26.21291 -15.214826 -1.2720829 1.3046362 -0.014760025 5.3771696 -9.571777 7.54229 1.2029262 0.7928265 0.22321108 -8.577337 5.870611 -16.215187 -19.223207 -2.0605779 15.293593 9.980467 -5.910536 -15.913795 -8.408948 13.674866 -11.002963 -1.4094628 1.0691098 -3.9197135 18.379072 -12.904812 -1.5310367 4.3268805 16.358404 9.843424 5.3954444 1.9895105 -9.584424 -4.8382363 15.4647 -28.886318 24.7524 5.7023253 -12.572722 16.049227 8.2890625 4.6765633 -25.990171 16.714533 27.897022 4.0005426 12.608566 7.3260546 14.043276 23.642002 -3.9653196 -2.9968817 -4.8332887 7.6209188 12.553751 -8.049215 -12.226781 19.837143 -14.769284 0.97106814 1.0318601 2.6744087 -21.057451 5.6679883 2.7746305 -2.5177772 16.74928 10.7304325 15.722216 -13.320723 -23.768715 2.0211496 -15.326141 -5.622908 -4.569942 -8.614508 27.678951 15.38871 -17.904259 -5.953373 3.5256422 11.21496 6.8341584 0.50343645 -6.293611 -3.717062 7.2055297 16.56564 -1.5886482 8.291324 -1.5041208 5.3411894 -13.556412 0.049006686 7.8872604 -8.364679 -4.6053734 -1.1926044 3.9725118 2.1577318 9.8392315 7.957203 7.633494 -2.4866464 2.327607 7.5305657 9.038691 -3.3975222 5.005489 11.647181 7.393187 -3.3151777 7.6857147 17.58506 9.884424 8.129164 5.3704486 -6.378107 3.3066232 10.528037 5.561603 -0.7897903 -4.643842 -7.0421114 1.3785318 6.969173 4.5380864 -5.814087 -4.157887 -3.9412751 5.2119217 -10.862589 -4.9082694 5.8723946 -7.739422 -10.982881 -8.607292 -1.7595109 -0.23544578 -0.20892376 4.4780517 -0.34156203 10.960269 -1.3398273 0.10213408 3.6278503 7.0093703 -0.66732687 -7.554958 -14.126947 -8.617191 -9.841739 -10.089338 1.8562313 -2.3917623 -2.7058806 2.8633626 1.3590238 -6.8051033 -12.415471 10.665321 5.4375544 -0.2137349 5.1232114 4.2747765 9.7599945 10.350535 -15.640342 -2.1460757 0.3227175 -14.937204 -1.6875138 -12.84954 -1.1480434 -11.89925 -4.712891 3.1456225 -2.89655 9.753632 4.8694444 -1.0334569 -6.2915025 -0.52952653 5.2662296 15.614774 -3.270576 1.374847 -2.261759 -1.9939953 -6.130732 -21.428455 -7.099193 -7.3651533 9.889998 3.2808166 -18.443464 -14.3204775 -5.787009 14.668568 6.1600456 -1.11651 -9.587218 29.567978 -0.97819203 -3.817606 -23.991665 3.34121 -6.1487308 -0.49562037 15.321173	Tacrolimus (anhydrous) is a macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has a role as an immunosuppressive agent and a bacterial metabolite.
2202	-0.7514943 4.7913604 -3.1794868 -2.1132767 -0.37797493 -5.5380516 -4.341584 1.7621472 -1.4732289 0.70577896 4.6723294 -4.934505 1.2245136 8.171267 4.030747 -0.06560719 3.7728176 2.177978 -6.96138 3.155004 -2.8481205 -2.725016 0.6359001 -4.22542 2.3531153 -0.9195421 -0.996264 7.104657 -1.6537492 -2.1916115 -1.0593035 -0.4522947 2.9175377 2.3959756 -0.33736008 3.2449565 1.6431769 1.7017896 -0.016462535 -1.3533206 -1.3245473 0.7080872 1.8139627 -5.2639036 0.075499155 -2.6178563 6.6044655 -3.7793977 0.34811845 3.233666 4.4744887 0.74811345 2.1899018 2.705432 -2.6468415 1.3487175 -4.4790077 -4.023774 -2.3110907 -0.39508536 -1.9370575 0.027846158 -1.9526792 0.8516643 -0.9161649 0.3106822 -0.47449547 2.1017022 -3.1138167 4.276654 2.3726444 0.69430304 0.15418175 -0.165354 -0.517245 -3.9770257 -4.348403 6.415294 7.072078 7.044799 1.6404992 -3.2008677 0.42175955 0.09635726 -1.284827 -1.925657 0.86195946 -3.9722533 7.031083 -3.0897322 -0.3890088 -4.964745 -1.3601083 0.4969499 0.6299076 2.951909 -0.61463326 0.5125256 -5.531204 0.19652379 -1.005367 -6.088341 -6.3370852 -1.7238406 4.6716714 0.6410181 -1.3284636 -3.0829716 1.3069761 -1.1490974 -2.808828 -3.5715044 -1.6121054 -1.5052052 6.42849 -3.3602052 2.751484 -0.97898877 1.5920111 4.929619 2.3299685 0.43735608 -5.1457872 -1.4350036 7.161315 -4.9409738 3.3103578 3.6875846 -1.8923404 2.2833936 3.424051 1.0092692 -6.645828 -1.6542127 7.394894 4.5195837 -1.0785936 -2.9177048 1.3713835 5.697014 -3.1651483 -0.91743064 -0.8756593 3.6435435 6.5885143 -4.071218 -2.5951576 0.020970136 -5.573142 1.8764547 7.541666 -4.688891 -11.845027 2.3939376 -2.6958706 0.872656 4.040099 -0.66115004 -2.283379 -5.648944 -0.5382093 0.7670383 -2.4448006 -2.6856568 4.48394 -3.1322153 8.2370205 3.119309 -1.0843813 -4.4105835 -1.944324 -0.9152737 4.778502 -1.9530697 1.5286043 -1.7130604 2.0159893 -0.4399799 -3.9148579 3.0513678 5.4254236 -1.1909169 -5.930756 -2.6722498 2.2949204 -1.504638 -5.327472 2.8571105 -1.5573206 0.85034287 3.7320905 -0.49476302 0.79512453 -0.9598465 -6.737609 -0.6488456 3.9389348 -1.5287797 -0.9174774 -1.0703517 1.9919655 -8.813493 2.4882932 2.0819042 0.897688 1.0506283 -0.15955275 -2.4842064 4.807182 1.6041105 -0.3918717 7.200057 0.6355142 0.6066489 3.3237224 0.21790606 -1.0372379 2.4893818 -0.84709126 -2.9584024 2.7916386 -7.2230606 -3.2245276 -1.3460208 -5.5614514 -2.4449112 5.2176204 -3.0611806 1.398828 -4.368917 4.254341 7.1683855 3.19994 -1.6715012 -2.6790104 0.17269517 -2.648173 0.58391273 0.7247386 -2.7489629 -0.7266755 -6.4096336 -5.2462893 0.084274456 -0.21555075 -3.0401063 2.6289344 -0.06781978 -2.007832 0.7118052 1.7957436 6.3262706 2.8187866 0.1601698 -2.503304 -0.9345702 3.3074455 -4.9303193 0.73803115 -4.319082 -0.6919035 -3.980143 -5.073755 2.6913922 -6.3473577 -0.59791756 0.20852418 0.5756506 1.010032 3.8538291 2.3465612 -1.0975505 0.41158485 8.837251 7.2538238 -2.7652993 3.6877763 3.9935124 0.14744698 -2.0472505 -8.746215 -7.2104206 -5.2001796 4.7991147 4.2777934 -5.235998 3.1703076 -0.3672368 5.931579 0.82519865 -0.03129311 1.049864 5.953192 -1.1376199 1.656599 -3.970037 3.2639089 -1.4185531 2.5104923 4.6839566	Anthralin is an anthracene compound derived by the substitution of -OH groups for hydrogen at C-1 and C-8, and with an oxo group at C-9. It has a role as an antipsoriatic. It derives from an anthrone. It is a tautomer of an anthracene-1,8,9-triol.
86289056	-2.5320044 19.22347 2.9067001 -13.555444 1.0150702 -37.477573 3.458102 12.78699 8.808003 2.8464067 10.619574 -18.495514 -5.5259743 5.6969647 -1.1001999 -9.68059 3.3141143 -6.2545905 -38.067463 21.207266 -23.273594 -24.098196 -18.284597 -18.427826 -16.49458 3.1345334 9.175903 16.593887 -7.8051977 -20.131683 2.679939 -8.338204 4.976676 22.437553 24.124166 11.813795 -1.0593611 17.963879 -0.35285944 12.192482 -11.585452 6.1963 -7.628419 -6.4235873 -25.92283 -2.2433333 3.242312 10.005217 -3.821531 24.587152 23.398794 0.7491082 9.62316 12.854652 24.96438 -6.56228 4.5733995 6.1665792 -8.218816 -9.194034 1.8386847 -12.414604 18.289711 17.416786 -17.661203 10.319427 13.88332 9.710785 6.295316 -3.52985 3.1559055 16.552505 -28.220114 6.6694255 -9.352724 -4.251436 -28.61907 11.052305 3.9384975 17.166643 -22.927782 -17.156973 -8.250028 13.618479 9.28044 -11.110588 10.5220375 14.558918 22.05731 -6.117878 -5.530696 -0.8470154 1.0382205 14.547677 -7.495601 1.1443055 14.092312 -1.8504674 -3.716681 2.5433414 12.869177 7.4108224 -22.371809 -8.470331 5.364497 -5.625716 -5.238381 -2.2168393 0.12617168 22.589554 -21.481684 -9.155975 -12.146462 2.176565 17.18395 -10.339164 0.106347844 11.709003 14.696494 18.686964 17.63766 1.0391325 -26.205814 -5.247316 16.133028 -32.20966 40.26924 28.283411 -9.370626 19.05049 21.385614 6.1406856 -28.41267 30.620329 35.912476 -0.9836839 4.648278 -1.9044405 40.255997 16.433355 -5.4093986 -7.6784487 5.728367 17.625114 40.400955 -28.182217 -9.561417 31.019564 -26.080948 0.7799042 16.070494 1.7203635 -27.102829 8.339712 -2.0523527 5.4610524 31.089777 18.773195 31.673023 -14.023474 -31.401518 0.6393502 -24.829681 -13.679988 8.77869 -18.646261 48.7245 15.579698 -23.033554 -1.4132671 5.8918414 20.51713 14.513626 -1.9958965 -4.268118 -11.165694 38.43884 27.201036 -17.427956 -19.21133 2.456396 -2.1831388 -16.670801 7.7085476 16.11957 2.4450934 -2.6633961 -3.4062672 8.921839 5.785652 23.603626 18.048405 9.085044 -6.982762 -5.48643 7.853173 9.813883 3.7579465 -0.1828473 -1.4115057 -13.720405 -11.413727 12.426378 24.910685 5.397358 -0.39071828 9.526809 3.4809563 11.117741 16.60661 6.318616 -3.3350813 -5.9201446 -2.0249448 -0.39708796 14.9597225 -14.798825 3.1122448 14.982181 -3.1673582 -4.5016527 -1.2797709 -13.174913 12.702258 -22.198637 -9.3505 -14.836015 7.5214424 -7.9901657 9.441087 2.0570185 10.675799 -14.686971 -3.2341123 0.54816747 2.8933873 20.665043 -1.5360762 -14.967795 -3.2380881 5.9488535 -0.21302609 -3.463978 -6.446052 14.816286 -6.5680437 0.15316197 -9.488975 -10.76843 1.6784443 20.639513 10.3689375 -1.4539139 10.278542 -2.5591755 9.297495 11.425275 -21.357086 -1.5909444 3.4216976 -2.6935234 -14.430369 -4.415662 -0.8052289 5.814831 -3.1689208 11.494894 9.843596 17.140789 -10.931476 -0.08561587 1.3129953 9.822616 4.003717 29.355747 11.526031 -2.637894 -9.01644 -0.49735883 4.673721 -8.21182 -4.767057 -3.589303 7.124749 21.161877 -10.782982 -3.4566195 -4.4310193 16.234367 -1.9037392 22.172487 -12.020128 28.435822 -14.1756935 -0.70609224 -26.39948 -6.2736454 -1.5101584 14.617646 11.003175	UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It is a conjugate acid of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-).
11084733	-0.38552126 3.58619 1.6810489 -2.025131 -2.248551 -7.6609287 0.062009953 -0.41573277 3.70639 1.963377 0.5028957 -1.7899538 -3.1900578 1.6575854 0.6531335 -0.5890522 3.2075148 -1.8738896 -8.370493 3.4828072 -1.6637557 -6.6262712 -3.9396806 -1.3426459 -3.1166668 1.5665221 0.69896036 2.6943622 -0.6195637 -1.9038596 0.16365127 -1.040972 1.6559407 3.7149627 5.579216 1.0735474 -1.9491946 3.850027 -0.11395377 0.9529642 -4.1430106 2.248369 1.1126541 -0.9618296 -1.3580188 0.2818467 -0.8748526 2.426088 -1.5622251 5.3386674 1.4642203 -1.3669126 2.2510388 0.21195255 3.3220928 3.2714956 -3.003265 4.258512 -1.117114 -1.1238695 2.6736362 -3.029231 0.6167459 4.56256 -2.6971102 -0.4899828 1.5516555 2.45154 -0.12078044 -2.195364 -0.42048666 2.1405995 -3.8883014 0.73876876 1.2109578 -2.4979486 -3.7826886 4.626343 0.11021777 2.1086745 -1.9687874 -2.9398577 -1.3803366 2.0718637 1.3159633 -2.090141 2.4331622 1.3659129 3.5488348 -0.9400347 0.9362628 -0.6123452 -1.535099 1.3693472 -0.714195 0.49555516 2.198459 2.0642085 -0.98149824 -1.080987 3.108666 -1.5065968 -5.0087385 0.013645142 3.7396617 1.7558912 -0.83046055 0.0046984255 -0.30877808 2.0339072 -2.4429374 1.80213 2.4856963 -1.536005 6.375711 -3.652826 -1.1226385 1.3525867 2.532985 3.8791652 2.0181553 1.2689066 -4.810989 -1.379071 1.9301715 -6.0108047 4.381923 3.6001484 -3.9686024 3.3474517 -0.73822516 1.8017977 -4.466266 4.389638 9.063614 1.8296069 2.7538378 -0.0059871376 7.9734235 3.9926093 -2.3070803 -0.06745219 1.052613 1.1073456 6.2625566 -5.1495056 -4.5411963 4.8603907 -3.5390766 0.60764414 2.2486784 1.1109949 -3.887018 1.1214244 0.3978414 2.9388037 6.9147725 3.1138275 5.7548013 -2.2505589 -5.7091956 -0.029161856 -2.4717956 -1.622214 0.11683497 -1.0152743 11.738703 2.4168952 -4.8432426 -0.7489322 2.8310635 4.0981007 2.8518505 -1.2548655 -2.1574514 0.35577983 5.1966977 4.232681 -2.1150823 -0.12366953 -4.0107627 -0.91353875 -6.4072056 0.74239296 1.3756777 -0.12444271 0.25557363 -1.3892508 0.89070874 -0.64558476 4.128689 2.7359834 1.2889222 1.4209766 0.97778815 2.0477598 4.2555676 0.44779512 0.8111789 0.37451506 -0.1787188 0.27466068 2.081968 5.911389 1.6296588 -0.42590427 1.6169922 0.9720332 1.9411665 3.797336 1.0198089 -0.46856433 -2.8802304 -3.2578611 0.6338789 1.3596543 -1.3775058 0.539273 2.9045155 -0.54017645 -0.8192054 -1.951596 -1.2916529 3.9155757 -1.8946797 -3.5852792 -2.897525 2.3817477 1.2231069 1.3248805 0.76062864 0.7538913 0.4170194 1.8209257 -1.5299524 -0.625658 2.5951545 0.6113892 -5.0942864 -2.8422935 -1.2469612 -0.70410126 -3.2178135 0.876377 2.2731004 -1.1783601 -0.7162411 -1.0102234 -1.4463525 -1.7530694 2.3787286 0.5638347 -3.2850711 3.0217338 2.470962 2.255024 0.570089 -3.7512147 -1.0655016 2.2292328 -3.6040318 -2.1118987 1.0091661 0.9930046 0.49886605 -1.8414612 2.923117 0.17608607 2.1126924 -1.92279 0.8030609 0.3123812 -0.5284867 2.195236 5.104918 5.3961816 -0.51382923 -0.59907323 0.16150561 1.9893407 -1.3982909 -1.4692322 0.4554364 0.21971603 2.6263614 -3.783457 -3.563182 -0.5233242 4.8859453 2.982892 3.0796344 -4.412186 8.1218605 -0.6882123 -1.2283171 -6.9890556 0.2642265 -2.2076283 5.3903923 2.2413313	Alpha-D-fructuronic acid is the alpha anomer of D-fructofuranuronic acid. It derives from an alpha-D-fructofuranose. It is a conjugate acid of an alpha-D-fructuronate.
33037	-1.1606305 6.1750054 -0.19320588 -2.700705 -4.004238 -8.359832 -2.127213 1.5235075 -1.4286187 0.12386302 3.9841409 -6.2203727 -1.1694312 1.6145601 -0.52202886 0.62225753 -0.96151316 -1.0271754 -9.561468 4.218943 -5.422986 -6.0703263 -1.0845923 -4.8544145 -3.1918266 2.131576 1.8980252 2.8081903 -2.0829172 -5.405148 0.18920387 -3.2185292 -0.04240775 4.443195 3.2127295 4.868128 -1.455126 3.2338474 -1.9617016 5.152149 -4.1822367 0.80205286 -1.7756059 -1.3068813 -3.2397938 1.8216319 0.15499133 2.2878032 -2.8553662 4.234268 4.301598 2.155877 0.15442051 2.0610428 3.9310699 1.3512726 1.2380248 3.432632 -0.19822764 -1.5543327 -0.33724535 -5.094923 3.7336519 4.855993 -2.6621141 1.0550528 4.0440807 0.99783015 -1.6056141 1.1544874 2.726701 4.976 -3.35544 0.17121345 -3.1070504 -1.4562392 -3.7561548 0.3892539 0.6896623 4.1456747 -3.6221066 -3.8786738 0.05728282 2.4932027 1.8352425 -5.5570703 0.56647253 3.6834831 4.8738465 0.9434228 -0.5940196 -3.5497522 -0.39275545 2.997939 1.1346438 4.0203705 0.52392113 -0.13047455 -3.8423138 0.41053632 3.5474715 -0.25124422 -3.9469604 -4.6080074 0.7943193 -3.331337 -5.0190067 4.494236 -1.1425604 0.18853942 -0.93075275 -4.385994 -2.6438403 -0.25032884 1.4529802 -1.4322612 -1.5758276 3.461789 2.3471322 3.1599932 0.78318286 1.9839871 -5.0080743 -1.2808387 0.9466148 -1.6522902 4.6173553 7.052188 -3.2583451 -0.036579967 2.971323 3.211804 -4.7815404 2.052235 5.7736907 -1.3278458 -1.7135531 -0.9857593 8.461469 -0.5882741 -2.2982066 -0.38183075 -0.46562466 3.804386 6.9753985 -7.323456 -1.6910639 1.8347769 0.024938941 0.75211453 0.6166103 -0.6985099 -6.3254457 1.5327 2.7547436 2.291727 5.478208 2.998124 3.5971303 -1.123472 -4.2822003 0.733731 -0.50085986 -2.9090583 0.6759374 -1.263828 8.093753 0.16309503 -1.3857162 1.0397283 -1.0064738 4.41209 2.5953815 -1.2200058 -2.6762023 0.9889252 8.548672 6.4389505 -3.6404872 -6.3502784 -0.17990777 -2.4573429 -6.890592 2.2075615 2.3186414 1.0399616 -1.5729512 -0.74170405 3.654954 2.266686 3.5473921 4.4625835 2.953626 -2.4037166 0.81377554 1.9233438 2.8590379 1.4363 -0.4120016 -2.4726143 -2.0308073 2.4934423 1.9177672 1.7428542 2.2343314 -0.6767459 0.61850905 0.44440046 3.9042735 1.185502 4.81333 -0.88892424 -0.49857008 1.9553876 1.5925364 2.030198 -4.0344915 -0.3961221 4.5870357 -1.6354631 -1.8014333 1.6690578 -0.95071113 3.3014233 -5.786216 -0.42392445 -2.8913913 3.7076018 -3.7778392 4.031579 1.015511 3.5456715 -2.3200526 0.37583184 2.44691 -3.3576274 0.80521667 -0.41445982 -3.413607 -2.7248354 -0.9258528 0.24888927 0.9031512 -0.06659889 4.642746 -1.1504914 -2.3472939 -1.2985623 -2.378368 1.2626711 4.708772 2.3926144 -1.5662441 4.6053176 -1.048368 -0.5975586 2.5542166 -1.7109047 0.10342376 3.084859 1.7605969 -3.6148984 -0.77834934 -1.430269 -0.9325247 1.3167287 3.9703016 -0.32918698 4.0537014 -4.549485 1.9181039 -0.90880495 -2.4698598 1.9766004 6.2024264 4.4570856 -1.5330317 -3.1941273 -0.8615445 -0.34133703 -1.7329143 0.30890527 1.6073456 2.1026096 6.553527 -1.2580487 -1.6069055 1.1190451 3.8313074 2.221178 4.431266 -2.4503858 5.527221 -6.585827 -2.4750793 -5.381317 -2.680864 0.19427918 4.9744177 2.1292586	D-glucaric acid is the D-enantiomer of glucaric acid. It has a role as an antineoplastic agent. It is a conjugate acid of a D-glucarate(1-). It is an enantiomer of a L-glucaric acid.
6448838	8.099589 13.354199 -4.886721 -2.9080634 -10.467696 -13.276642 -8.745353 -1.354881 4.5691156 18.537296 13.137148 -9.89606 -12.318668 21.376057 8.832599 0.43680775 22.503454 -6.052591 -31.191343 13.3234625 -10.892908 -29.003916 -21.969042 3.365891 -15.865158 7.9618692 -0.65084636 23.742674 4.0077767 -18.034607 10.120242 -5.359551 -5.0293694 18.020319 32.140053 -4.8180575 -6.7023597 17.509907 -9.879828 -5.030064 -17.333199 12.970987 20.767921 -8.489348 -1.8220727 -5.8364916 0.34865245 -1.1573465 -4.4434776 19.186102 15.182771 -13.228281 15.212861 -2.3693442 9.7959385 17.438179 -6.2147846 18.347795 -9.091691 -1.2883953 17.24643 -14.316802 -3.992478 31.490353 -8.611898 -6.5454865 8.844378 11.555272 1.5437315 -12.173955 -11.959328 2.3712723 -18.22328 1.9493054 11.643191 -6.632962 -6.3052793 23.994192 8.197518 13.125888 -15.186108 -2.4463692 -0.3844519 17.52767 9.342162 -15.79898 12.283855 -11.780588 26.289444 -10.526871 6.214761 1.484768 -8.256166 2.0514932 -8.650595 12.986727 -1.6332989 5.0333996 -3.5289001 -7.862787 8.8928585 -20.305449 -19.428644 1.989025 19.9951 12.6341915 -7.8905973 -13.069391 -11.08077 14.021216 -15.464505 7.1500206 5.38814 -4.3544726 27.844336 -13.012954 -1.1411033 3.7247794 15.350681 15.980707 5.4812756 8.748575 -12.738285 -0.95671666 19.38852 -33.06338 25.462795 10.309402 -13.600899 19.59798 6.12984 7.343351 -30.838305 19.881866 33.047264 6.742997 11.557408 3.1324754 18.948792 20.030739 -6.381068 -3.4777963 -2.522396 6.6930428 10.369467 -11.136196 -14.918165 19.465275 -14.613437 -0.7894434 -3.2291052 1.2326689 -21.061523 9.310345 2.4848177 -3.431877 18.923164 10.525506 17.872324 -13.238629 -17.526882 0.5458724 -16.710032 -5.759246 -5.7656016 -3.5699606 36.41521 16.41531 -21.832243 -7.515551 4.9778967 19.189137 7.2058616 0.06861204 -9.3632 -3.7186716 3.5740457 16.910543 -7.724487 2.086962 -13.335169 5.6488414 -22.43922 1.1934172 9.095438 -5.174133 -9.067169 3.0368736 2.7303956 1.8836038 13.53218 11.487939 4.8972898 0.023095071 9.072223 2.1689506 14.213178 -1.8947947 5.4203544 11.713008 10.875315 -0.3524575 7.3485923 22.458633 11.919457 4.942547 7.563347 -2.4491868 2.861106 14.082162 4.2327724 -4.593547 -7.3335013 -15.540534 3.0224884 5.8220525 2.9733372 -4.488309 -1.4843707 -2.1685674 6.467392 -13.719353 -3.4697337 3.4393802 -7.5570908 -16.143333 -13.115761 2.219804 2.6873453 11.420702 0.48530635 1.0318679 10.304997 -0.478374 1.0372643 4.4903684 7.415099 -0.102282695 -15.92653 -23.30792 -9.098701 -3.8976512 -12.581512 2.9708393 -3.7753482 -2.718372 0.43732044 1.9993435 -12.050826 -14.802552 11.86083 3.8962922 -3.4254687 15.227198 6.063298 14.434133 9.628349 -13.803692 -2.6340697 1.7738206 -19.63195 2.6672506 -9.456083 -2.7332184 -7.539984 -7.9873576 7.112301 -5.875634 17.258844 3.0382743 4.7650313 -8.223148 -8.673241 9.155339 20.771317 0.42915016 -3.7126324 1.0132626 -1.6044158 -4.8219094 -20.3737 -10.113404 -3.0679352 13.334432 6.412437 -16.329538 -20.732674 -5.435287 20.259272 12.1752205 5.433019 -11.701479 33.475914 -0.58662707 -7.2837954 -32.421776 4.9742355 -8.902138 4.1246934 14.865537	NK154183B is a 24-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces sp.NK154183. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It is a macrolide antibiotic, a secondary alcohol, a tertiary alcohol, a tertiary amine, a cyclic hemiketal and a spiroketal.
23847176	-3.7523084 5.977401 -3.4562035 -4.3100367 -1.6982954 -11.513651 -9.794552 1.4843554 0.42654312 -0.26724845 11.873528 -9.8193445 0.45519903 8.932759 7.3542438 -0.10976009 4.6247706 -0.2797839 -17.684902 6.7003903 -4.9982376 -8.056855 0.22584765 -9.691271 -0.66265345 -0.91878617 -2.282878 15.814078 -0.107395016 -7.6834087 0.04265678 -7.7428718 8.830391 9.981667 0.965552 7.5110445 1.7382973 6.489777 3.8527887 -1.7165188 -5.544053 5.1208334 2.0982068 -12.880062 1.7652866 -6.974943 9.5029745 -6.995102 1.3063996 7.363867 10.463039 -3.4623384 8.78423 7.5852056 5.8601913 3.2550983 -8.748505 -4.7210727 -6.1953955 -1.6577576 -3.5815828 0.9318837 -2.6413498 7.378966 -4.297245 2.5162377 5.0320435 1.8559954 0.54021966 5.1678877 3.903818 6.7528486 -4.079673 0.67209774 -4.606103 -3.9535387 -12.350596 11.146819 14.956525 10.927801 0.04087785 -6.6049285 0.0638451 1.8746119 2.329016 -5.5139728 -1.3119628 -2.0280547 15.546481 -2.8230915 -3.4356396 -6.275838 -0.92686236 4.2424693 -0.6521691 2.031298 5.3401365 1.637656 -6.2898126 -2.8097715 4.3779635 -8.912026 -11.621384 -4.5041375 2.9660652 2.080875 -2.4784617 -9.757022 3.4932454 6.325933 -3.8292108 -6.571251 -6.4100304 -3.306606 8.6788225 -4.3911304 4.095265 5.0719023 1.7437687 8.912056 4.0984983 -3.880747 -4.6569123 -2.8572598 9.817618 -13.963004 12.155555 9.961518 -2.2402046 4.4998384 5.4627323 -0.9527412 -17.440449 8.739098 13.724116 9.788213 -1.4869164 -4.1597624 9.643954 11.066675 -3.9924467 -2.6096187 -3.9885182 3.1836114 12.775583 -18.160198 -3.9033039 3.8324053 -10.636426 1.5215256 7.6513395 -2.9270594 -17.468609 1.170799 1.7940183 2.5454693 11.2251425 -1.0476058 1.1818645 -10.421817 -8.140287 0.2420765 -6.0903983 -7.2570705 5.820666 -6.5784044 17.324776 10.552467 -12.220002 -3.4032192 -0.52011657 5.1275897 10.616883 -0.37250745 3.1336493 -6.602786 8.459844 5.5110836 -7.81444 -0.6534006 5.935226 0.64474815 -12.6327095 -3.8541944 5.1969447 -0.0070490614 -13.965453 7.3539405 -1.6153154 1.947683 10.535085 0.9965985 2.592738 -0.0040878225 -5.6913624 -4.417913 9.163335 -2.6210048 -1.5012953 -0.23021555 1.0074425 -11.683865 4.3241186 6.617766 0.025139865 -0.34393406 -1.9749975 -0.07265882 6.6477704 4.5059175 -6.2736516 8.487638 4.74998 -4.1854753 9.179998 3.5068302 -5.2848897 1.2283666 -0.8261152 1.0641962 6.9934173 -9.251486 -12.558318 -1.6465095 -8.320897 -1.0136195 8.289194 -6.588607 2.3807113 -3.4147065 8.886219 14.886753 2.6448727 -4.368064 -2.0937226 5.527274 0.80699855 1.1470447 -5.6945915 1.4584385 0.940335 -6.2568545 -4.087577 4.3177314 -3.5332818 -5.580234 9.320444 3.6164007 -8.956792 -0.6636771 3.733798 9.987763 5.1372113 -1.0933794 -7.8198113 -1.9917394 5.2510247 -3.8470888 2.6081538 -9.3325615 2.0290267 -6.0479717 -4.855931 2.7884367 -12.798766 -0.3016219 -5.073059 1.5168039 2.911438 3.6746924 2.9289322 -8.927124 3.3538547 17.520584 15.468445 -10.834747 2.561497 7.4498644 -1.2251109 -0.5303033 -17.837973 -9.533435 -6.7914066 9.042793 7.2817063 -4.1553164 6.602392 -3.1000473 8.808251 -0.31271636 5.7473316 4.888121 9.408494 -7.5989237 7.4681606 -6.1812215 3.2393887 0.8108946 1.9630171 7.4800167	6-CM-H2DCFDA is a member of the class of xanthenes that is the acetic anhydride of dihydrofluorescein diacetate carrying additional chloro substituents at positions 2 and 7 as well as a chloromethyl substituent para to the anhydride function. It is an acetate ester, an acyclic carboxylic anhydride, an organochlorine compound and a member of xanthenes. It derives from a fluorescein.
2332	-0.7324286 3.3599136 -2.020405 -1.6180792 1.651169 -4.413189 -5.261723 2.1887732 -4.622598 3.5375588 2.9442232 -3.4138143 -0.24235165 0.16194825 1.8765229 -2.2673132 0.48709658 -0.014681522 -4.667477 1.5700088 -1.7324779 0.6800797 -0.4598237 -2.6621017 1.1827941 0.28824744 -0.50728357 2.465172 -0.77727693 -3.7551556 -1.3451537 -0.74612796 0.5239254 1.3777051 -0.1381451 1.1256055 1.1357682 0.92237514 0.27614337 0.4664054 -2.6714337 1.6802975 -0.0062928796 -1.3625985 -2.6444504 -1.16348 2.3849745 -1.7216393 -2.0431378 1.461667 2.910545 0.1165632 1.1020545 0.27169663 -1.4363486 -1.0447056 -1.6873811 -3.590135 -2.8451357 -0.4478105 1.6012409 0.40149045 0.86453307 -0.6558752 -1.2484225 1.7194881 -0.48671114 0.2177582 -1.4525294 1.485023 0.37364474 2.6371734 -2.7456284 0.5973056 -1.2978541 -0.95993364 -1.4767714 0.7420829 1.4682392 4.063429 0.9968733 -1.9292684 -1.3379807 0.8934507 -1.1054332 -1.1210098 1.1966217 -1.01397 1.8700768 0.7374805 -0.56973785 -2.8559787 -0.21253368 1.400007 0.4549235 -0.15600047 -1.1220397 -1.723393 -3.19094 -0.21128651 -1.4817581 -0.3505177 -1.5546839 -0.7240444 2.1332529 0.04859058 1.136061 -2.1759574 0.45673472 1.1034313 -0.45181346 -2.1549425 -2.7403789 -0.7141074 3.6403298 -1.8938631 4.003222 1.5863221 -1.3956733 2.8173215 0.22483593 -2.048365 -1.0455748 0.25215268 2.4309983 -2.674941 2.066807 2.7529497 1.3869355 0.77496743 4.0477266 -0.41233364 -2.8119493 2.174162 1.1971724 0.46471256 -2.6609373 -2.2988508 -0.13082907 2.0036356 -1.0470986 -0.6664659 0.9660574 1.4580992 4.64268 -2.4751418 -0.7406073 1.2975842 -3.5184085 1.3825036 4.736613 -2.287794 -3.1995804 0.66911316 -0.55707514 -0.1395522 1.6242566 -0.55788547 0.93528986 -3.9676943 -0.59146214 -1.7820035 -0.8350744 -1.2911767 3.0199292 -1.4012783 4.7598605 1.8681748 -1.6472906 -1.87385 -1.1513813 -1.5204973 2.8013291 0.1752316 2.3831673 -2.0472016 1.875305 -0.16053933 -3.7624862 -2.186754 4.857723 -0.2896671 -2.333061 -1.1237499 2.2234557 0.96881485 -3.5549784 0.49881238 -1.0332329 0.44539917 4.6228957 -0.9941528 -1.019047 -0.753059 -4.0955205 -0.6930294 2.5624037 0.8588709 0.24997169 0.05894037 -0.011793338 -5.327853 -0.052821487 1.7053638 0.46809614 0.14711086 1.5608332 -0.56509674 2.5924106 1.6743468 -1.0252566 4.473584 1.2685847 0.2680146 3.2503173 0.976224 -1.6934491 1.502392 -0.48512352 -1.4033387 1.771369 -4.099856 -2.768902 -1.8054236 -3.7036567 1.5457513 1.5992489 -1.6083939 0.055888638 -0.3294726 0.15411754 3.767469 -0.7139446 -0.1875194 -1.0241392 0.925483 -0.97175586 -0.14974403 0.8540559 -1.2201219 0.8650231 -1.0366046 -1.9766803 0.8247602 -2.0472279 -1.7944798 2.2960842 0.07044574 -1.853007 2.2807274 2.227309 2.6837652 1.8012801 0.42144954 -1.4848202 1.9193423 1.4456433 -2.4290848 0.5318943 -3.259567 -0.75226825 -1.4022491 -2.6551266 0.7256826 -1.6452881 -0.64232755 -0.953356 2.1173956 0.57998407 2.100294 -0.8148864 -0.9322118 1.4857306 3.038895 3.6590323 -2.0221987 1.2381045 2.3505378 -0.74629587 0.108520016 -1.7063094 -3.6798878 -1.503576 1.3844573 1.1066674 -1.387871 2.374677 -0.41767508 1.2368902 -0.9895897 1.3325218 0.24367553 1.4588809 -1.0930686 0.83562624 -2.2557147 1.1829454 1.1578847 1.4172667 3.044248	Benzamidine is a carboxamidine that is benzene carrying an amidino group. It has a role as a serine protease inhibitor. It is a member of benzenes and a carboxamidine. It derives from a benzoic acid.
90658569	6.929089 11.518662 -0.45770222 -1.0041226 0.58632135 -13.466861 0.20148672 8.1480665 9.619662 4.0564265 7.737546 -7.003239 -4.388068 13.594582 2.182137 -2.4068367 5.7492557 -0.28423274 -20.307154 11.128047 -10.709629 -12.519753 -11.831575 -3.3809168 -9.633995 1.1352538 -1.4771674 11.792239 -1.9559119 -8.32912 0.69582295 -0.81667775 1.6660463 8.669482 15.458873 1.7871997 0.7370017 8.724097 -4.6374073 -3.339117 -7.2354946 4.286311 1.9806107 -4.993092 -5.3989177 0.9701048 4.882598 -0.06757304 0.92160606 4.579385 12.34256 -6.8083572 7.5562716 3.8793514 9.58058 -4.177006 -3.2987657 -1.5697683 -9.923765 -1.8336691 3.5034933 -2.75812 2.0275419 8.33179 -4.04366 -0.24892393 2.4683337 5.0552764 5.4819083 -4.1427383 0.3609249 3.8700144 -11.087346 2.8399315 0.1760382 -3.0259407 -14.0543785 9.024646 5.2163043 5.5537896 -6.8947463 -7.9660063 1.023416 3.7599251 -1.5570267 -4.1474366 11.562597 2.419071 9.3910265 -6.258873 -1.841791 2.0849013 1.2104565 0.8928214 -8.498629 2.9282396 7.521406 -1.1379213 3.990593 -2.783189 4.74614 -1.1728945 -12.554235 -1.1193079 7.053607 -0.091577694 0.7934001 -6.913115 0.19197188 10.58875 -9.7233925 -1.4617162 0.85885566 0.594494 14.455857 -3.6986206 -0.36707142 -2.3779044 10.390645 5.230859 10.703233 0.6714925 -16.52113 -2.585291 8.662172 -17.111559 17.125679 7.2203913 -2.9616046 10.140197 5.480102 2.204422 -15.915581 12.275256 18.328175 2.63804 13.11196 1.333205 11.561436 14.331474 0.11873207 -3.5956862 -1.4347227 6.249752 16.502132 -4.425037 -2.1350982 18.581528 -11.405475 0.8427248 7.968191 5.42807 -17.860903 -2.6001687 -0.58462846 2.9499838 13.982646 10.391543 9.380925 -6.003254 -10.101173 0.8078029 -17.12417 -1.8011858 2.2271464 -9.325046 18.745241 7.2582774 -12.560281 -2.6089947 5.935525 7.5630164 7.4017744 -5.194146 -2.4238455 -4.1917896 12.154214 8.379793 6.5807705 3.3617804 -4.332445 4.1248984 -4.877674 -1.3306091 3.2548223 -4.974484 0.088645265 -2.6520598 2.4412782 -1.7042174 6.497939 8.334922 1.4310007 -0.20429184 -5.3905334 4.3822393 1.0081933 -4.392087 -3.6704721 3.3606017 -3.8262358 -5.6753993 6.4384413 11.112504 7.898741 5.562675 0.3613873 -3.3305674 4.1110544 9.413176 3.0645604 -0.7711127 -5.434099 2.3872733 -4.0944204 4.494728 2.316217 2.9345698 2.761891 -3.5584493 -3.2140784 -7.5652304 -3.083447 3.0515158 -5.515275 -10.438168 -5.747432 -4.3621235 0.831659 -1.7808466 -0.5886813 5.0480843 2.5283322 1.4274788 -2.2808595 -1.1309162 8.899166 -1.4482796 -3.8532872 -4.340625 1.4080875 -6.2107353 -4.8719373 -3.2676845 5.8016734 -1.2547634 2.4406228 -1.0385001 -2.0583575 -2.53766 5.0029693 4.6322427 1.859791 2.813971 1.7557194 8.309305 0.6115607 -13.976699 -2.5272765 0.94101727 -3.6516697 -0.94709307 -2.7604754 -1.39927 0.40190032 -3.9993708 1.7117239 0.15233986 4.435735 0.05377096 1.7356411 2.091514 3.9058962 -5.139602 12.969468 3.9535792 2.9275959 -9.347496 0.79191077 2.1772323 1.3440722 -8.380873 -5.6977115 2.4413161 5.3260603 -11.155133 -4.8764834 -5.6240253 7.7480016 0.34852433 1.0220428 -5.1874156 14.303182 -6.586532 1.1087322 -10.803082 -5.7526193 0.36842996 1.52559 6.77205	DTDP-4-ammonio-2,3,4,6-tetradeoxy-alpha-D-glucose(1-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose; major species at pH 7.3. It is a conjugate base of a dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose.
440713	3.0712948 7.864747 -0.10253024 -2.1745536 -1.9598081 -14.383925 -4.401994 -0.3046031 5.805033 5.3772 4.7254043 -7.4389687 -5.388306 11.867736 4.220918 0.6068307 9.426378 -3.9722357 -15.705491 10.228715 -7.9006395 -10.154035 -8.584906 -6.133856 -7.9317913 3.6723292 0.5010435 13.31986 0.25357974 -4.5993314 1.8870308 2.3724232 3.5634782 8.392559 12.69806 0.330658 -1.6062025 7.0401564 -0.61900693 0.17355862 -10.424946 4.0756335 5.9696975 -1.7857134 0.3608503 -3.4227712 4.125999 -1.2606022 -2.484355 11.814749 6.930838 -3.3884075 6.544092 -0.0732913 7.1661105 6.001539 -3.1625261 6.638409 -3.2072382 0.3414834 3.521528 -6.2572346 -3.4656885 7.5292015 -4.938875 -1.1213689 2.0911992 4.8585687 0.6893192 -4.4651504 -2.0718253 5.019492 -5.3306704 1.0982335 2.8232875 -8.669479 -10.814338 12.485562 5.0726566 6.0642557 -4.152343 -6.73654 -2.7808998 5.856648 4.1937594 -7.178206 5.1506057 -2.2987804 11.909619 -5.6478887 2.4912472 -5.3237243 -4.3792048 3.6407316 -1.4624932 0.15053494 2.0282204 1.6927972 -4.2772126 -2.8446722 3.9211404 -8.931583 -12.636962 0.39285365 10.443831 4.9187365 -6.472039 -6.6754317 -3.2981014 6.8458576 -7.8690977 2.4061587 6.179778 -1.632058 12.234186 -10.280737 -0.41709298 3.0018172 8.405898 9.069467 5.807595 2.8311758 -7.6283917 -4.8494334 9.855932 -15.592458 13.544615 7.4278564 -9.874105 7.8499913 1.7036972 3.283449 -12.586063 6.7648444 16.773743 6.4481487 5.773216 -0.2564452 10.774753 10.861581 -8.068347 -0.07698062 2.9165952 5.1446347 10.895117 -6.9431486 -7.486645 8.615171 -8.60792 3.2294402 4.569594 -1.6456403 -9.103132 2.3754196 2.3075104 2.046246 12.481271 4.177774 10.5712805 -7.1438446 -12.68 1.3242129 -8.081526 -2.9066422 -3.6205978 -4.139713 19.927656 5.079351 -6.6773324 -3.463435 1.2185888 4.917137 6.474207 -0.8848545 -2.274653 -1.9022073 4.296447 9.299467 -4.5710382 3.6161382 -3.1970387 4.092404 -11.9606 -1.2130308 5.561033 -2.373087 -1.0230749 -4.2774444 1.0569193 1.417303 10.082488 3.940816 5.1210413 -1.0783386 -1.1039649 3.242598 5.9667277 0.2715901 1.7639453 2.2914941 4.3247876 -2.1976924 6.1992807 9.502807 5.4173284 3.991735 -0.07686244 0.7225367 1.8493319 7.9448695 -0.19966748 0.6792782 -5.750302 -4.152563 2.6971705 6.201749 -1.4429288 -2.7670982 0.7664362 -3.0882928 4.119865 -8.632175 -5.5490775 2.503423 -1.1873502 -8.851064 -3.1969929 0.22527757 2.0419412 2.8509758 0.51157373 3.4203527 5.305564 0.08213576 -1.7986525 3.0949292 5.3019223 1.5589473 -5.2538733 -6.1855407 -6.0398335 -6.0663157 -5.7562485 2.397615 -1.496656 -1.5009183 2.6809638 1.0924234 -3.656699 -4.5423093 3.3095226 4.739399 -2.5790021 5.177247 1.3164699 9.249322 5.3791246 -10.421074 -1.1902962 0.94994265 -8.371617 -1.3573472 -2.9295604 1.123284 -7.677227 -5.357448 2.700338 -0.36414737 6.873282 1.1493838 -0.71966255 -1.455543 -1.7530876 8.365675 14.4253435 2.5525184 -1.0099034 -2.876613 -0.26803938 -2.5575414 -8.157309 -8.122053 0.27194512 2.263349 4.1499662 -9.966391 -8.3773775 -4.215397 12.617336 4.389457 2.220321 -4.4237614 16.53649 -1.1785045 0.24863815 -13.3600645 1.1181883 -5.662639 5.027708 6.787083	17beta-estradiol 3-glucosiduronic acid is a steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 3 via a glycosidic linkage. It has a role as a human metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 3-O-(beta-D-glucuronide)(1-).
121596244	-2.4355092 7.108767 -7.1328244 -4.7465286 -4.1292324 -11.871287 -4.82354 2.4224846 3.0581365 5.601135 6.614387 -11.304742 -2.7758746 10.973386 2.828077 -3.348739 9.1395445 -2.642046 -20.683533 3.4710522 0.29727697 -13.518187 -6.182918 -0.6072812 -0.23658946 -1.0159831 -0.3424338 9.102554 -1.2856264 -10.075591 -0.319018 -4.629153 0.19065726 8.093614 7.4101734 2.5312572 -4.2552 8.694274 -2.7736063 -0.81973374 -7.687244 2.5665803 3.0363002 -10.821547 -3.8698757 -2.0247228 2.5538123 -0.74888235 -2.3939216 9.264881 7.6660557 -5.5794954 4.9858437 3.0749502 0.9850894 5.3211236 -9.805938 -1.2074884 -5.919509 -2.026224 2.204837 -1.688332 -4.176474 8.154687 -5.1550145 0.57869107 6.1499133 8.6801605 -5.2279716 4.5437236 1.3321655 0.12746486 -8.120328 0.7818958 0.64076996 -5.358427 -6.713858 9.578299 8.737679 14.152618 -1.1736207 -6.1104426 -2.8565934 6.6323285 -1.1718723 -3.6749146 4.661055 -2.6479342 8.898248 -5.460584 -1.5980582 -0.83784914 -2.5138893 -1.8986859 -3.994103 5.1612005 1.9687839 2.8517845 -4.643707 -0.95737445 4.90981 -10.747699 -14.296847 -0.1288282 9.699233 2.0141377 1.6772965 -5.378341 -3.9974408 1.0175439 -5.752336 0.06337644 -1.4998486 -4.9040675 15.424359 -3.7337139 5.667832 -1.885756 2.1238375 10.503637 2.7197692 -0.28012455 -9.003749 0.69618696 5.5860624 -10.98814 8.227859 3.988869 -3.9226341 5.821586 7.015999 -0.75935227 -11.592836 2.7596085 17.232948 6.448717 4.4674077 -0.57650477 10.424227 11.630272 -4.485934 -3.587789 -4.4230003 1.0699657 8.421055 -3.6704266 -6.8427215 5.7766314 -10.234788 -1.5462723 8.144886 -1.7958828 -20.335592 2.8833306 -1.9398999 0.20087975 12.39634 3.1984658 0.6388836 -8.066913 -4.7619324 2.921494 -3.8291485 -3.0390856 4.7312493 -5.6169353 18.519928 6.2267423 -9.461854 -7.2571497 0.13738628 6.836409 8.1019745 -1.8837054 -2.6138744 -3.197822 5.6436234 3.974062 -3.8259764 3.0873466 -2.2832098 -2.2227216 -12.548611 -6.6853423 0.36746213 -6.495671 -9.311066 6.450453 2.1740804 -0.018978316 7.361783 3.9134376 0.07926412 2.5874083 -3.9457963 0.7024129 10.368782 -2.3562315 -0.02768077 2.131878 -0.2178478 -11.280585 2.0247538 8.839146 3.8858662 0.3850014 4.256361 -0.7495805 7.983027 5.3345203 0.078199826 7.798688 0.28624606 -6.299582 4.5767717 1.4697424 0.5057358 6.7237077 0.6770664 0.95274925 1.3448399 -10.476037 -2.4439142 3.8245332 -7.1796875 -5.918331 2.260626 -6.1443114 3.1941154 -2.799093 6.302594 5.42775 2.7628424 -0.82898194 -3.8643825 0.94480205 0.4155674 -4.102652 -1.3812094 -7.0640144 -1.4102585 -3.62777 -8.238337 2.1820595 -2.0328388 -7.228762 1.3143549 3.3564975 0.19863923 -4.017592 6.959925 3.804982 -3.8527148 7.0802703 -0.40249905 4.436184 3.8988047 -6.144178 4.5417595 -2.1480193 -1.1183519 -7.9996676 -6.418083 -0.4999417 -4.649147 1.1631458 3.5793583 4.1436214 3.43176 -0.16046742 4.4458647 -6.0125694 0.46661136 14.981442 8.585946 -0.72369415 3.305433 8.33371 -1.0275127 -5.2020745 -12.644838 -10.534575 -4.348577 4.8749638 4.447306 -9.056892 -1.8626299 1.2034181 11.425668 2.7199888 1.2707993 -2.672707 14.281552 -0.38594502 -0.39382246 -11.995372 7.2144012 1.4416231 7.76268 9.828426	Oxytetracycline zwitterion is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of oxytetracycline; major species at pH 7.3. It is a zwitterion and an a tetracycline zwittterion. It is a tautomer of an oxytetracycline.
44559447	-7.542433 2.382497 -14.468089 1.4675055 -4.608879 -10.62323 -7.9075904 5.9017973 -5.3493156 3.748294 2.170517 -18.116962 0.49518093 23.7171 10.231365 6.47877 14.3899555 2.782252 -25.370169 6.4472327 -16.66766 -5.861321 0.34240705 -12.693055 0.7480408 2.355925 -10.780159 21.876438 -3.2333212 -2.1785688 -3.1660903 -3.1723318 17.09424 9.5735655 3.8137872 5.74754 -5.0113397 1.9590394 1.1277814 -3.982337 -2.3845966 -5.4789524 -7.699671 -13.644966 5.318683 -6.321523 17.804647 -11.249713 1.7438964 9.002686 8.887794 -5.6680603 12.649207 16.202559 -0.29800287 5.118003 -17.904766 -6.417063 -8.277138 -3.3248143 -3.5444791 -0.42984468 -4.2210364 -2.5723448 2.0621781 -0.51288867 4.666729 2.7693024 -6.4380136 11.705785 10.220731 0.6654823 -0.6292257 -2.6995099 -0.6273478 -12.551455 -7.0446 13.677669 32.349613 9.222971 4.181409 -13.600989 -1.8999313 5.000041 2.2176702 -9.522079 3.623452 -5.733825 26.0724 -11.685279 2.1341558 -12.132637 -4.64561 -6.2936363 -3.0570536 12.5877075 -2.9350314 -5.215877 -4.6765127 2.5202508 3.27297 -17.908289 -22.496788 -8.562829 14.840381 2.830652 -0.23328173 -3.493691 3.8067245 7.8063054 -12.563827 -2.4143522 -5.341007 -1.9025253 17.957249 -7.9725614 1.3440025 -6.7198386 15.296561 16.221033 6.1473694 -4.338579 -17.819952 -7.755319 19.530119 -16.942497 17.11257 11.819008 -9.089104 15.550914 6.9880686 -7.7257175 -25.00549 1.6921873 24.667223 12.355546 6.1973743 -10.754458 7.8622155 16.215105 -11.223536 -6.5916705 0.0011482742 16.990532 16.921925 -4.966446 -6.562859 10.182177 -17.927197 -1.1505212 8.715962 -10.571228 -36.315697 -0.17220873 -3.3616047 -3.0428143 16.802193 -2.4651089 -6.9857025 -6.271699 -0.20075674 0.87300295 -15.330593 -5.802613 12.323717 -9.358152 17.033045 6.7271066 -0.1836937 -12.6785145 -5.6009545 3.8452995 18.729708 -16.894379 10.933786 -6.9659233 2.5591662 4.9772186 -6.1621823 11.061552 8.938184 0.5305355 -11.221533 -12.968611 14.499938 -7.927237 -14.514521 6.5554543 2.7261038 3.3384323 15.655555 -2.817088 5.738072 1.7989018 -22.449228 1.7556826 8.677336 -10.220886 -3.2559357 -4.267475 6.7748485 -22.908686 15.764942 4.6454268 4.050544 0.26793742 -6.765888 -10.877984 4.7930174 6.02872 -10.421285 21.047602 4.6284113 0.7900017 18.690294 -0.18315405 1.2382404 1.1835613 -5.9547124 -4.8243337 14.374476 -23.640081 -8.253932 -2.2698612 -13.279284 -5.195629 15.486637 -21.133253 7.3275757 -14.267897 8.680116 10.2768545 16.46899 0.6810621 -3.4222817 -2.4546876 -6.194168 4.390262 3.9527988 -4.637307 6.199037 -29.53601 -13.391728 7.451519 -1.0170823 -4.935818 13.782645 2.9319832 -6.238521 8.287178 8.15549 18.234835 15.946042 8.493126 -12.568458 3.4187648 12.41097 -22.204449 6.858089 -13.873372 -4.255334 -7.713723 -11.817182 1.8872664 -30.278915 -0.8321686 -4.0813475 4.1843886 6.6883903 10.280521 8.550086 -11.632184 0.59705424 32.53995 24.045454 -14.414207 8.700612 13.439206 -6.758498 -9.960812 -31.427914 -20.774567 -23.010378 9.012692 12.831556 -20.97498 -1.1588761 -5.3678727 16.1268 2.5134146 -1.0559549 -1.8878027 21.538574 -13.07425 9.254208 -10.3919735 10.806623 1.138779 9.352587 2.5124462	(E,Z)-bastadin 19 is a macrocyclic lactam with oximo amide groups having a -E,Z configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.
90657896	-0.54802865 1.5261956 0.55057913 -2.5412924 1.5241615 -4.116293 -0.2956916 1.0017025 -2.5434113 1.8161284 2.1192393 -4.2287703 0.5933369 0.3780314 0.8545604 -0.8744396 0.15750693 -1.4805228 -4.1819944 2.6132088 -3.8340511 -2.891743 -2.170589 -5.359905 -1.5690122 3.2807162 1.5776627 3.6201243 -2.2104533 -3.9753003 -1.190339 -1.4265116 0.11488623 4.6162853 2.870279 2.5568197 -3.0576656 3.7243483 0.86534107 4.6641173 -0.9314056 -1.6137451 -0.089466244 1.7371407 -4.0627227 -0.11747689 0.80351245 0.82876927 -0.8731648 3.2063296 2.4789047 0.43087316 1.1755939 2.6335826 3.6055346 -0.9743899 1.6159393 1.8144101 -0.26296043 -1.3116244 -1.151763 -3.7087862 2.8495495 4.6861353 -2.1892421 0.95073265 0.5733969 1.2728235 -1.3804524 -0.14581023 0.89658165 1.5476642 -3.1827996 0.8248357 -1.566349 -0.6197607 -2.6288996 -0.7083014 -0.2609089 0.84289956 -3.9381258 -0.4779411 -1.3073314 3.7170897 1.4922649 -2.5442748 -1.3304803 1.6036056 2.2579355 0.2908954 -0.4765069 1.554654 0.63906115 2.3454986 -0.13175946 -0.35101095 -0.56908435 -1.2121923 -0.4364164 1.6664207 0.69274527 2.3711388 -1.1140027 -0.5950507 -0.8667245 -0.3551725 -1.3052784 1.460004 -0.13384196 3.96566 -2.8461378 -1.1254112 -3.021474 -0.012411952 -1.1299311 -2.570417 0.52683383 2.3527224 2.4021513 3.465112 1.6089495 2.0731864 -1.6447293 -1.0675812 1.5739723 -2.988639 5.040549 3.601045 -2.0519123 1.0496387 3.7323315 0.2966429 -2.5322366 3.691086 1.5594883 -0.6618303 -1.2040287 -0.32658094 6.0084867 0.51931614 -1.3258593 -0.53309953 1.2832464 3.861169 5.3401194 -3.8840892 -1.3677667 3.073329 -3.042267 0.8277364 0.086024284 -0.1850636 -2.4018633 1.7148978 -0.73546994 -0.56597495 1.8176287 2.3676186 4.1689878 -1.4869615 -5.327139 1.0477183 -1.722605 -3.0462012 1.5332774 -1.8004372 4.0348215 3.7522342 -2.4464495 0.7406628 -0.79733527 2.3985603 0.28600913 1.0212036 0.032418095 -1.493088 6.494975 4.109715 -4.959809 -5.597911 2.8857188 -1.6479347 -2.115304 1.3307831 3.369218 2.1662343 -2.3332863 -1.3563352 2.2397156 3.0056956 3.9012935 3.3628306 0.5196296 -2.4564192 -1.5375872 1.1682124 0.06423819 0.87225455 2.2423115 -1.5033756 -2.4576077 -1.5976062 1.1166707 2.5440814 -1.5513885 -1.8249476 1.6679273 0.7644577 2.3168535 1.0204679 -1.075644 0.7652004 0.7489284 -0.882716 2.621918 1.4683088 -4.1310005 -0.01123935 2.3664365 -0.972476 -0.97141516 2.1065693 -2.1699593 1.9360379 -6.1992126 0.4586352 -1.0980059 1.1739309 -2.0990384 2.4579887 0.5187146 1.6180427 -3.715435 -1.4933454 0.6022754 0.7758533 2.2337804 -0.019958232 -0.58089846 0.45968974 1.1612796 0.7281641 1.2699704 -1.0744355 0.9359198 -1.451682 1.7394568 -2.3005908 -2.4416347 1.3943877 3.0594783 1.0220459 -0.5078854 2.0330908 -1.1365892 -0.6612851 3.9365842 -3.6255069 -0.57017976 -0.13229504 1.5340165 -2.529463 -2.4537983 -2.0809133 0.9200277 0.9834583 4.0043 0.35813478 4.6480947 -1.1475768 -0.77211654 -0.8678763 2.857862 3.5915782 3.5039597 0.13797702 -0.30725354 -0.93869776 0.09128021 -2.588678 -2.487184 -1.0899161 -0.647638 1.3758675 3.7267234 0.74277693 0.7417177 0.29943818 2.2196293 0.7010121 5.7244167 -0.14744505 2.1720476 -1.7769079 -0.61038905 -2.7837288 0.12567644 0.25530088 3.3476708 0.31161362	N-hydroxy-L-polyhomomethionine is a class of N-hydroxy-alpha-amino-acids consisting of homologues of N-hydroxymethionine where there is a minimum of four methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-alpha-amino-acid and a methyl sulfide. It is a conjugate acid of a N-hydroxy-L-polyhomomethioninate.
5316205	4.1975284 2.30016 -2.7779212 -0.6168911 -3.7615697 -0.08252749 -4.794719 -0.55136997 0.50575966 5.1230927 5.4669275 -5.111092 0.38115275 10.459539 3.039551 0.20718363 7.145204 -1.7618159 -3.6219249 3.4591758 -2.7144804 -5.3174953 -4.471281 0.2809712 -3.8934305 1.6310239 -1.1307224 9.358666 -0.5042511 -4.39737 0.4393228 0.950401 -0.9729067 2.980039 5.9932184 0.7102982 -0.20899731 1.9917425 -2.4341443 0.25269014 -2.7796736 2.2562604 8.806939 -3.1593478 -0.017307505 -1.9287069 1.9736936 -3.0927517 -1.3386068 2.065012 3.9822695 -4.402291 1.7856474 -0.025404379 0.787994 5.354081 0.19874062 2.793625 -1.4485332 0.73273027 3.8286877 -4.4733624 -3.3653479 5.7750287 -2.0479434 -1.7129548 0.03241986 4.712048 -0.9961101 -1.9836868 -1.2727354 0.59114134 -3.6052737 -2.977377 3.5384696 -2.6698308 0.63797975 6.5651956 3.8983123 4.214587 -1.4476397 -1.3488028 0.41658455 5.6903167 1.7901455 -3.4906216 0.80967855 -4.256502 8.883521 -4.020328 2.0271244 -1.4555714 -1.6423078 1.1963463 -0.40260926 4.746076 -1.6895047 1.3484904 -4.8663244 -0.85432935 -0.38730824 -8.965562 -3.5519884 0.39477342 3.3634875 2.0532517 -3.2220714 -6.115329 -2.0115108 3.760935 -4.0161567 2.3933713 -0.15586047 -1.5409293 4.280163 -2.1287127 0.9780743 -2.356324 2.926897 5.2845945 1.4644569 2.5375168 -1.0769427 -1.410781 5.0076447 -6.0682416 5.141071 0.63896126 -1.105744 5.823127 2.222205 1.7836906 -6.485628 0.07457107 4.427369 3.567031 1.8087317 2.7939246 5.124081 5.790207 -3.3061798 -0.26526242 -1.0530074 3.0961008 -0.017264485 -4.6811805 -4.1119404 1.7806011 -0.92067724 -0.09794917 -3.9572918 -3.6155972 -5.706843 1.2479618 2.4042315 -1.719059 1.4703935 2.8300622 2.4363844 -2.9141853 -1.1469955 1.6176627 -4.172386 -2.3466122 -5.3161583 0.3623564 2.8274388 1.9631907 -2.3313208 -1.7975421 0.10460845 2.6878817 -0.6939455 1.6851741 -0.7491437 -1.8582965 -2.6938512 4.005954 -0.5582782 1.8434001 0.15570125 2.7486138 -4.3540735 -1.5458095 3.6127522 -1.1645788 -6.3572645 3.193448 -0.8246027 1.5589608 5.0058084 2.864134 2.924337 -4.4606676 1.0406747 -0.6163281 3.8497884 -2.3258085 0.8039965 1.1550684 2.3829699 -0.29933023 3.3893888 4.494186 1.5691109 3.0707014 3.5389707 -2.3033345 2.1460922 3.1304002 0.2768151 0.62368894 -2.829963 -2.306034 2.739659 -0.20847286 0.3450417 -1.4794505 -0.2262887 0.68257403 3.6348052 -3.9412162 -3.3642197 -1.4745615 -0.4089982 -4.329737 1.1194332 0.1682354 1.1499201 1.4345233 0.32339635 1.624167 3.2763848 -4.556131 1.8598201 1.422781 1.6450062 -0.7969098 -0.0038228296 -6.387764 -3.6437497 -0.48204097 -3.3941772 1.9994445 -5.4961195 -2.1068938 1.0113523 3.4122863 -1.979245 -3.8557544 -0.49439633 2.1530766 0.48215288 -0.40544474 -0.16213298 3.9729083 2.9470835 -1.1023151 2.4587455 -1.8352778 -5.322946 1.8985647 -5.325933 0.35952517 -5.223644 -3.1305945 0.79595757 -1.3478562 0.8379977 -0.051300988 0.4132013 0.16580424 -2.3540268 6.897265 1.9571884 -4.2970285 -0.25650677 2.3233676 -1.7207438 -4.7398314 -7.334275 -1.9031126 -1.0889152 1.7699258 0.026130049 -3.6996925 -5.6433363 0.80080175 3.7824233 2.834798 0.7845936 0.51166356 5.4151416 1.7603903 -3.024562 -6.201346 1.4681358 -1.0160016 -1.4852921 3.3995705	(-)-alpha-cuprenene is a sesquiterpene that consists of cyclohexa-1,3-diene bearing a methyl substituent at position 1 and an (S)-1,2,2-trimethylcyclopent-1-yl group at position 4. It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound.
4369044	-0.78033525 3.386322 1.2029558 0.8800749 0.4997779 -8.928266 -0.10097872 -0.74295604 4.7474203 2.1841807 -0.8733147 -3.2696476 -4.275043 3.0489652 1.3257102 -0.39245296 2.0152755 -3.471715 -10.768877 4.7102566 -2.3224938 -6.46933 -4.541651 -2.1544588 -3.594729 1.9503642 0.07805039 2.0321403 0.4566507 -2.2319314 0.94281983 -0.29190865 1.9876981 4.233034 7.4449058 -0.44514358 -3.6032834 3.7481284 0.7086907 0.23122564 -5.3630323 1.2834548 -0.39106777 1.0778276 -1.6451194 0.30864716 -0.6324203 2.8944056 -0.935526 8.463261 2.1179326 -1.2869773 3.8518944 -0.019069947 5.4159493 0.67726064 -2.0220203 3.8504326 -1.6265897 -1.6237488 1.5260353 -3.022751 0.8851482 2.5594559 -2.5079591 -0.5529661 1.5109288 2.9784036 -1.723256 -3.1459222 0.9864627 3.064154 -3.9457922 1.0534425 0.5873546 -3.095508 -5.773482 4.8654566 -0.325214 0.84379894 -3.199444 -3.4014163 -2.4083734 1.3573812 1.8120859 -0.7877213 4.138683 0.9582687 3.3725185 -1.6275674 -0.22816421 -0.7043089 -0.66402936 1.2273355 -0.7307942 -1.8788998 3.2959337 1.3381977 -0.3956797 -1.1041095 4.447975 0.05026375 -5.7155266 0.32586893 5.0285544 1.2578843 0.43689042 2.101247 0.8758381 1.3046383 -2.935032 2.3763578 2.1207006 -1.367212 6.816317 -4.6158137 -1.2316867 1.7821406 4.1434746 3.6418488 3.701201 0.63051575 -6.24722 -1.3173454 1.814461 -7.104045 6.562716 3.0526302 -5.5913424 3.0998545 0.54344475 1.8879517 -4.2686806 6.229214 9.553787 1.1990988 2.8400166 -1.0241497 5.956376 5.028715 -2.9509132 0.23789592 2.3388455 1.6815438 9.208599 -1.6087685 -4.253626 7.1129875 -5.495647 1.2764235 4.4710336 1.4370993 -3.4461179 1.3988407 -0.5562361 3.0267127 8.380108 3.6734138 7.45948 -2.1884508 -6.5818233 0.1646739 -3.5339384 -0.3813962 2.296618 -1.3098644 12.076507 2.7501829 -3.25882 -0.38335884 2.9907315 4.3606734 3.636761 -1.6075844 -1.0511339 0.80708766 5.0178885 4.4580355 -0.85264623 -0.6041691 -5.0133495 0.7172523 -4.282331 -1.0907478 1.1057022 -1.5797701 2.4436483 -4.7032313 2.1444867 -0.8848111 3.0162833 2.183301 0.81217265 2.8984833 -0.40146372 4.1100936 0.43273342 0.7243623 0.8748594 0.45174927 0.34696114 -1.1418574 2.6067514 4.6109324 2.726592 -0.50577253 -1.2440102 0.25122073 0.19281602 3.1008863 1.0365623 0.06168309 -3.1361184 -1.0564215 -2.163067 3.7196155 -0.5108647 0.613662 2.0749156 -3.3660316 -1.0725032 -1.8462129 0.16166292 4.8566604 -1.9578059 -4.902561 -4.7960315 -0.4470036 1.8637328 1.5372591 0.15314965 1.1467583 1.3203112 2.081239 -1.6940814 0.40791965 4.8302326 -0.11821891 -4.853263 -2.2234902 -2.3485937 -1.7105831 -1.0707971 0.35206014 3.164897 1.0554652 0.41943443 -2.7721956 -0.7026448 -0.8761966 1.4171768 1.3172381 -3.3222682 3.46463 3.5251887 4.0244064 0.03869126 -6.8201313 -2.6111145 1.7338638 -3.496599 -2.3669324 0.9123471 -0.21470703 1.1381695 -2.11946 3.9803693 2.270266 3.7222161 0.017815765 0.18708526 0.77247995 0.012352057 -0.49742216 6.1454487 6.344329 0.245394 -2.9868896 2.6260712 2.9542837 1.1255414 -2.2260618 1.08318 -0.33007434 3.8363364 -4.395828 -2.5893726 -1.3322778 4.7544346 1.8525686 1.6441458 -3.374163 7.3068156 -0.36353675 1.5865963 -6.219243 -0.061226085 -1.0354873 2.7180126 1.764645	Alpha-D-kanosamine is a 3-amino-3-deoxy-D-glucopyranose that has alpha-configuration at the anomeric position. It derives from an alpha-D-glucose. It is a conjugate base of an alpha-D-kanosamine(1+).
5283161	4.825555 8.897495 1.2145494 -6.9321566 -2.2687104 -7.4197707 -6.590802 3.978859 -9.190027 6.189903 10.897627 -7.893242 4.089262 2.699542 1.8392406 -5.1323953 4.567097 4.225745 -14.410372 3.6243794 -3.546841 -5.336265 -1.1080873 -9.611729 -5.762612 4.3243456 4.974042 10.386032 -5.7865434 -7.9969735 -0.16275963 -4.1950603 -3.227128 5.9724307 12.509031 7.9087358 -0.51632184 6.9982567 -0.51944065 4.97678 0.1517804 -6.1551523 -0.8518381 -1.0580726 -7.790445 4.485465 -1.1457257 2.3164186 -2.7684674 3.1090636 7.167443 5.6094737 4.739239 5.8094454 1.2135963 -4.1150303 -1.0184 1.4224882 1.8181875 -5.344753 0.5675733 -8.802616 0.6043472 10.46552 2.3024585 1.1053706 3.205277 -0.6371442 3.9434555 -7.3998375 6.0574193 -0.1986325 -6.139752 1.7110535 -2.71934 1.9927721 -4.955447 7.1946483 3.0707088 4.3386354 -4.8575573 -0.029592887 1.7743831 10.320523 1.9586823 -2.7882614 -2.1357608 0.003092438 10.688585 -4.8761725 3.0660174 2.1910646 6.3973837 -1.3314581 -0.4703563 2.0234065 -1.3466538 0.2028181 -0.51560867 3.4177337 4.8809466 1.042831 -6.1310983 -3.0988286 -4.952752 5.1596494 -2.888363 3.2822196 3.2788622 5.2877483 -4.5918145 -0.24197719 -10.33406 -5.12705 -0.6440692 -0.39149284 -7.1436634 7.783214 5.8515964 9.969626 11.617891 0.90296674 1.8204452 1.7925434 6.7510514 -14.821299 8.659887 11.299021 -4.39866 6.79938 9.043314 -3.8963532 -4.9646435 3.044259 8.229889 -5.7997475 1.4456687 0.35212028 13.338035 2.946308 -3.1759982 0.57131094 3.2264318 5.237797 9.028087 -14.979185 -4.759674 7.7224393 -6.4114704 -1.2745432 -1.4006674 -2.166865 -9.91993 3.9954555 0.39767414 -0.9230894 0.8366091 9.044102 13.543719 -1.7663739 -10.549149 6.44024 -0.38505965 -5.5005937 8.382654 0.7547026 5.1083455 9.160011 -2.8140182 5.23822 -0.2166413 10.819678 -0.94116366 2.4917912 -3.5795617 3.3122635 13.286124 4.8338847 -6.8368955 -7.301721 1.7316782 0.8984146 -8.446641 0.2344172 6.5532675 3.75023 -4.757498 -1.4544802 3.3878312 6.462041 3.6615548 11.5269375 1.146461 -3.7531838 4.1500072 5.503832 6.82442 3.3444781 5.7685833 1.6016567 0.8867585 2.8346174 1.736884 0.16314623 2.899422 -4.6946716 0.75268704 -4.715661 4.392955 -1.9986547 -0.6476446 2.6832902 6.3802466 -6.9364157 4.0796957 -2.9034946 -0.43744886 -5.6334786 7.02102 -4.05887 -3.1510553 8.664697 -4.747153 4.037875 -14.129145 4.105011 -7.4301877 0.479607 -4.2432294 6.4472055 3.376023 2.4190545 -0.4134232 -3.793975 3.440109 -3.1906443 6.047674 -3.3239517 -7.2164364 -7.7802806 -3.8807826 -2.0936537 1.5898795 -3.8152575 2.1581147 5.679852 -3.1363058 -0.6186022 -4.5978985 8.726892 7.8430567 1.8975399 0.014415279 3.3297062 2.438187 -5.686662 9.028299 -1.5167283 -8.361845 -4.5812573 4.833067 -6.324382 -3.338142 -3.7067332 1.938281 3.7639883 8.510896 -3.2212098 8.163458 -2.9117522 -3.1593783 -3.125663 -0.5118741 1.9166056 0.75280875 11.805617 -1.5100771 1.9738723 5.988618 -3.63589 -7.7294493 6.3011866 -2.790201 2.5517874 8.465104 5.3967414 0.18498456 -1.7062514 8.201371 7.2051396 6.2823133 1.9195228 5.256206 -2.698912 1.0258427 -3.4309592 0.3898462 2.2649817 3.78411 3.1892438	(5S,6S)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid is a leukotriene compound having double bonds in the 7-, 9-, 11- and 14-positions and 5(S)- and 6(S)-hydroxy substituents. It has a role as a Saccharomyces cerevisiae metabolite. It is a leukotriene and a dihydroxyicosatetraenoic acid. It derives from an icosa-7,9,11,14-tetraenoic acid.
1123	-0.8253429 0.5370749 -0.8264641 0.27395168 2.1182556 -3.864467 -1.1453582 1.983716 -0.3691547 1.7659245 1.967248 -2.6424356 -2.0308738 0.4879896 0.5762048 -1.8657304 -0.8284721 -0.73767424 -3.8097823 1.7456678 -3.317553 -1.5050286 -1.7677228 -2.1022344 0.36907405 0.53162813 -0.14924562 1.247719 -2.727777 -1.1373005 -1.1789188 -0.24833071 -0.31977615 2.994717 0.6042328 1.4715542 -1.5941417 3.0044875 -0.9175416 -0.024096161 -0.74099725 -0.918773 1.151607 1.8289702 -3.3126566 0.6906865 1.0441313 0.17186366 -0.9931418 2.9743237 -0.55967426 1.4817111 1.7988099 1.4869722 -1.1543179 1.0584052 -0.57613295 0.64391905 -0.9370675 -2.7977462 0.5711457 0.17419498 1.8281878 0.345429 -2.2560368 0.34861967 0.53440756 0.4877351 0.25481972 0.98729396 1.472654 -0.080090195 -0.68176055 0.07885037 -0.95841956 -1.9323192 -1.7189515 3.0453012 2.2626147 3.121695 0.13826734 -1.3826528 -1.3016708 2.3306172 0.31701618 -0.75906545 -1.4818982 1.5723947 2.935031 0.23606321 -0.19484833 0.21452114 -2.1687403 1.1187935 -0.6529951 0.15531129 1.9998628 -1.4948132 -0.24351516 2.4185438 -1.9912624 1.652248 -2.1818771 1.2211916 0.1333559 -0.060722217 -0.72414434 -0.6754211 1.1853838 1.26079 -4.9128256 0.21344595 -0.23517603 -1.3907124 1.1002302 -0.6544833 0.7311514 0.9717024 -1.1015166 4.471958 2.2831848 0.87980884 -3.1890163 -1.7931699 0.89573115 -1.251143 3.0115442 0.015037559 0.13548812 1.7492433 2.7380433 -1.3677173 0.27411094 2.4529216 1.1220341 -0.83319294 2.0419798 -0.5296637 2.7169502 1.3339162 -2.357486 -0.021566242 1.1172296 0.64112616 3.8581176 -1.0958841 -3.226094 3.5864933 -1.8482652 0.25883007 2.6532447 -1.4806019 1.671051 -0.96972865 -1.0556872 1.1024233 2.68856 0.603083 2.4193277 0.058520243 -0.9566714 -0.22144969 -3.188263 0.38385767 0.94369805 -1.1383768 2.3962336 0.19642785 -1.622132 -0.13182576 2.0671906 1.1699662 1.411626 -0.61577904 -0.34360892 0.45142207 3.9486413 2.884262 -2.4089456 -2.3798282 0.24242137 2.4043965 -1.544973 -0.25330696 2.1287727 2.4732025 0.91128886 -0.16185686 1.1457238 0.70742744 3.0071948 3.030332 1.3170106 0.8032186 -1.04339 -0.0009468943 1.6136956 1.6024921 -0.078077875 -0.7678391 -1.9701895 -3.7180657 2.7936804 2.3433578 0.9042087 1.1577965 -0.6563432 0.8312877 0.34404814 2.155768 -1.5995021 0.6030909 -0.62219536 -0.32937768 1.1910368 0.29633826 -0.60921514 -1.6797106 -1.4584619 -0.7588225 -1.5303028 0.2453858 -1.6795564 1.5589803 -1.5612575 -2.7281218 -1.2935923 1.6279469 0.3257798 1.145377 -0.82601565 2.3299227 -1.0510266 0.9356728 0.08957821 1.0294043 2.5489912 0.3586493 -1.6245848 -0.6554396 -0.11958046 -0.25914067 -0.41556743 0.8405707 -0.06289756 0.18140274 2.6282382 -1.2139344 -1.129566 0.013360206 1.226739 1.4163988 0.7120967 0.61753345 -1.4485885 -0.93536067 0.74923056 -2.7222486 -0.2830107 -0.765982 1.4489 -1.6765723 0.85672283 0.6244799 1.3811524 -1.9401071 1.7694125 1.0532216 1.1301199 1.0355544 -0.7199083 -0.103356205 0.51232535 1.7902635 3.1991231 1.0755517 -0.40299264 -1.8440828 1.4371517 -1.0649222 -1.5708601 -1.7569304 -0.49760306 0.48143187 4.871452 -2.986942 1.9167489 0.6532677 3.2640321 0.7909456 3.8650794 -2.0236433 2.908625 -0.8980802 -0.21083087 -2.225296 -0.60156256 0.62497365 2.293412 1.7016851	Taurine is an amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension. It has a role as a human metabolite, an antioxidant, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a glycine receptor agonist, a nutrient and a radical scavenger. It is a conjugate acid of a 2-aminoethanesulfonate. It is a tautomer of a taurine zwitterion.
1480	-2.056387 2.6802392 -3.1027822 -2.3405087 1.5234623 -3.4386036 -5.83912 -0.004784769 -0.7272252 -2.4308112 4.3777757 -4.332037 -1.4732041 2.1816926 1.4175334 0.9909256 2.1132889 -0.4240063 -9.95778 4.2402825 -4.0915585 -3.65118 1.6485435 -4.1764574 -0.19321124 1.0073649 -1.3845842 5.399191 -0.03879127 -3.1449578 -2.1651347 -2.7072158 5.933518 5.45117 -0.99001163 6.0249486 1.1545135 2.7016735 0.67696404 -0.11396904 -4.100958 -0.5720662 0.5228435 -5.109756 -1.0530236 -1.9253014 4.729443 -5.46072 -0.4250758 3.0258107 2.9636903 1.1045785 5.922119 3.095983 2.447813 3.7500126 -3.770524 -1.4254696 -4.064191 -1.5190923 0.37429705 0.0820117 0.79963255 4.301513 -1.6949977 0.7055089 2.2992404 3.0173798 -0.4848385 2.9052825 2.8447688 4.6902447 -0.2031276 -1.2879698 -1.7270733 -1.1424603 -0.84504867 4.2069774 6.5990214 5.3265424 1.5169799 -3.2699163 -0.75125855 -0.7581881 0.0935121 -1.5893178 -1.7768703 2.0869765 6.674793 -0.09367883 -1.2564933 -3.012879 0.9562824 2.707243 0.8162874 3.3553267 -1.8998318 1.3554081 -3.9273283 0.6701993 2.6123502 -2.1896589 -5.5960174 -2.982249 0.50960594 0.6101743 -1.154722 -1.1283553 0.56440324 1.8984227 -0.978425 -3.922329 -2.6871564 -2.0789843 1.9225307 -2.0904732 1.6942897 2.3890407 -2.1541417 2.5238183 2.8654325 -4.297633 -3.9723988 -1.375585 2.2859967 -2.7965784 3.6327207 2.2250497 -0.83880466 0.44064718 1.9918463 -1.8718811 -5.7332773 4.80096 5.6986446 3.490936 -0.020953014 -0.832613 4.3303237 2.196609 -0.30331528 -0.87054294 -0.7890636 -0.22193612 4.39906 -8.847353 -2.975244 3.2730927 -4.175732 0.32515305 3.7929919 -1.4120415 -5.007359 0.08569695 1.6450238 1.193622 6.5944605 0.019686371 -1.2138621 -3.1007974 -1.9365867 -0.796627 -4.1805396 -1.748663 1.7947736 -4.5213127 8.834399 3.4114404 -3.5951457 -0.82944894 -1.4284185 0.37646404 6.0380616 -2.554569 2.59986 -2.8600676 2.989741 -1.9191272 -2.9013557 -0.016056724 2.6006923 1.1811783 -3.810591 -2.066842 4.8104677 1.7084724 -4.718774 2.9664712 -0.705548 0.5612837 5.922451 1.135978 0.20320383 -1.2314211 -3.5870285 -1.6571114 2.3744714 -2.669046 -1.4367244 -2.351267 0.941087 -4.696312 2.8113344 1.5822643 -0.14853187 0.27901375 -2.6238303 -0.4557951 2.2362385 -0.124226816 -4.1594 5.0058885 3.0528438 -0.5490314 4.7840357 -0.63272244 -2.944057 -1.0282487 -1.4999948 0.51247835 3.8222861 -4.4739227 -4.627591 -0.21148047 -2.7848577 -0.66576236 2.8595386 -5.206334 1.0790799 -2.3482232 3.9044845 5.194586 1.271144 -0.64581716 -1.6197109 1.4553806 2.3058555 0.92527103 -2.9427283 2.9926596 0.0535116 -4.205726 -0.6366612 3.3673515 -1.4999655 -1.8367298 4.1660404 1.3030773 -3.807815 -0.6954211 1.5417331 2.727709 1.9379661 -2.2786486 -4.3545847 -2.8397012 3.233465 -0.7145251 1.3559254 -3.953905 0.85774076 -1.3477256 -1.2861882 2.976164 -4.152605 -1.259411 -1.4261329 -0.4506393 0.63647616 1.2541792 1.4821714 -3.0526319 2.094138 5.161965 8.0079775 -3.339596 -0.28724164 2.6075833 -2.6624768 -0.11187744 -6.846977 -3.6995301 -2.3096857 2.5837834 1.8541589 0.7873955 3.1530986 -1.1935776 2.8030345 -2.245669 2.3901436 2.3489313 2.4839563 -4.6871257 4.27488 -0.26792988 0.97076 3.4496372 1.0516231 2.3762493	(2,4,5-trichlorophenoxy)acetic acid is a chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2, 4 and 5 are substituted by chlorines. It has a role as a defoliant, a synthetic auxin and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a trichlorobenzene. It is a conjugate acid of a (2,4,5-trichlorophenoxy)acetate.
131953113	5.95248 5.690176 1.3654797 -6.6991076 -6.7235017 -5.6949673 -6.993368 0.77040786 -4.121228 7.190733 14.061969 -6.406376 5.513137 7.7234807 3.6714451 -6.3417835 8.428253 -0.5186635 -10.293584 3.6983898 -1.7279034 -8.849849 -4.808036 -7.519129 -7.215302 1.4221194 6.7048855 15.932667 -3.3577468 -8.569534 -1.8999944 -0.38635057 -1.1044853 4.451147 11.856314 4.788292 2.555662 2.361387 1.0691363 2.442478 0.4873957 -0.22629099 4.164384 -5.4303083 -0.6586366 3.5224588 0.38776708 -2.9505677 -1.0631359 -1.0007046 8.189159 -0.96146905 0.88538414 4.2349324 -0.28760937 2.751865 -2.6721268 2.1262653 -0.12715715 -2.4209712 3.7023556 -0.78469056 -2.8876894 7.2717495 -2.431389 2.352875 3.204607 3.5062797 3.368555 -6.1650534 5.340805 0.8030235 -9.695558 -2.868718 -2.7849982 -3.5277915 -7.479956 8.357962 5.8338146 5.5976186 -3.5870354 -3.3956206 -1.2632971 7.118927 1.6326782 -1.9108105 -5.2099442 -4.240796 7.8051586 -3.2686868 0.49869305 -0.40602827 3.023099 2.192905 -1.8721641 2.5320945 1.576934 0.1221328 -4.6766105 0.24726921 5.0418468 -8.198425 -5.8237844 -1.8282099 -1.0754675 4.408662 -2.4017928 -3.8601568 2.0621533 3.3109536 -3.364099 2.4338033 -8.131306 -7.559109 3.783755 -4.7085075 -2.9290123 3.6564054 4.419004 10.197187 6.7456393 -1.4643809 4.3330107 -1.0422523 6.184389 -11.471389 8.42939 4.3685846 -2.3268664 6.2185426 2.2226257 -1.9794796 -10.413156 3.019026 8.088123 1.5740862 1.4480028 -1.4434606 13.064254 9.689417 -2.4151065 0.78097934 0.5380737 6.0447807 4.839051 -14.677877 -7.0069737 5.1816034 -2.8492928 -3.3954387 -4.3687296 -1.2747556 -9.742074 2.9724019 4.441897 -4.681309 0.19217879 5.458742 8.390999 -5.9327636 -6.273789 7.047535 -0.10493143 -5.27071 1.9354023 0.11371942 4.036061 8.222411 -5.8220677 -0.905632 0.3016294 9.539584 -0.20954578 3.6509454 -4.475372 -0.6907475 4.7130165 5.1183453 -1.1520491 -0.008278798 1.7978754 -1.4212896 -9.643918 -1.613837 0.4395876 -1.9062295 -9.000749 3.6826894 -1.9851375 0.40029538 5.8906317 7.2695236 4.6323524 -2.5332494 3.9677334 4.0243216 10.042483 -3.7716346 3.6637702 2.535273 2.6300843 0.8623822 1.9797628 5.72954 -2.0732815 -0.9564688 5.0004697 -4.1541495 5.756899 -0.7362268 -1.3493963 4.4025655 3.7986944 -3.3234234 6.497703 -3.0421343 0.6624342 -3.9941869 1.491139 2.3718078 3.0968552 2.892095 -7.162775 2.233862 -5.100543 1.4476404 1.7544198 1.3244733 0.8835808 2.457479 0.321524 4.374655 0.97282183 -5.639173 0.9184472 -3.5517101 -0.86959964 -5.5317364 -4.0060115 -7.8349185 -2.6630197 -0.69487596 -3.7822475 -2.2992241 -1.1339937 2.4706545 -1.2684919 4.3238773 -3.6809874 1.9022238 3.2109902 2.8286252 -0.46074077 0.72615594 -0.5923676 -1.8827524 6.8339868 -2.0764892 -0.09636502 -4.995302 -2.1785026 -5.4304314 -6.1861086 0.11446709 -5.0569267 4.2815595 5.9374037 2.101352 4.6095037 -2.6167855 -1.2394253 -2.2671256 2.6665874 8.282696 -1.4390377 3.0204687 1.1551232 5.9660854 0.26322627 -2.7292795 -11.715878 5.924377 -3.4576383 0.2504558 1.7113581 -0.44358453 -2.3059325 1.4017953 5.997748 5.85737 4.951461 2.6256752 4.601585 2.2472663 -2.742464 -6.6816792 0.93104094 1.5365396 3.777461 4.885694	All-trans-4-oxo-18-hydroxyretinoate is a retinoid anion that is the conjugate base of all-trans-4-oxo-18-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion, an oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4-oxo-18-hydroxyretinoic acid.
52929471	7.281324 15.996026 4.4466286 -12.1329 0.010566862 -12.164867 -8.969139 8.133173 -12.956489 11.793286 20.124725 -12.622547 7.0281625 -0.98527884 0.1380513 -7.397195 6.192157 13.428328 -22.582426 3.0794876 -6.020829 -4.6320386 0.06628089 -20.451843 -9.746794 11.154552 1.5863551 21.222855 -11.453846 -11.908129 0.7265349 -9.645614 -5.549129 9.974267 22.437529 13.042696 -3.886212 23.113092 -1.9810557 10.628378 -0.9699667 -16.26594 -4.431224 -7.351135 -20.048235 3.560869 -1.2264405 5.434617 -4.574235 9.771853 17.647871 9.494578 13.928323 11.738953 9.218196 -13.865507 -0.8231162 -0.7926376 -1.4940336 -8.946535 -0.97705674 -20.614191 1.1590793 26.9628 8.039685 3.1501737 2.0846283 -2.8518333 12.265615 -10.574745 3.8814445 -1.6462066 -12.0328045 8.865382 -3.2501907 5.121391 -7.3972216 16.318264 6.8572836 5.3178406 -10.198208 -0.71346396 2.6003404 17.116146 3.0893037 -0.69667155 4.4908915 4.351701 24.317648 -16.473534 4.4208074 8.24603 15.590636 -4.542445 -3.2615747 -2.229206 5.223677 -0.7377932 10.130111 10.23777 11.249709 6.9675593 -11.911091 -2.7851443 -18.18227 9.142173 2.100781 0.11591381 9.041469 17.901398 -9.957623 4.652535 -20.226225 -6.073155 0.6141575 3.269899 -11.492337 10.536813 13.58839 17.44477 26.658096 3.5454056 -4.508494 0.2817321 14.582455 -35.33889 18.844166 26.623775 -3.7609882 20.199162 21.87674 -13.420403 -10.0421505 9.204948 18.948296 -7.014833 9.086443 3.5409608 26.042973 7.1287804 -9.372207 0.9141547 2.126403 9.102652 21.400446 -32.27275 -8.227082 22.943256 -18.664442 1.0538368 3.684282 -0.9619347 -19.548792 4.4487963 -7.5500627 6.9234014 8.029337 21.270885 31.785763 -6.274159 -23.134642 8.392328 -9.434511 -12.562303 17.073431 0.6126623 11.242193 19.54049 -11.174591 13.081974 7.4503393 17.101189 -1.0713319 4.5723033 -3.6301181 1.0349097 27.699394 8.047195 -17.391024 -16.619307 1.0724528 4.0862746 -9.484587 1.4921986 15.400118 7.4768057 -4.30674 -1.103492 9.551216 14.087415 3.7170372 26.022299 0.4717929 -3.576485 2.5992856 7.2607813 9.949781 10.878591 8.418903 4.678842 -9.596051 0.46923545 8.035414 4.414086 6.937508 -10.361325 1.6673326 -3.7745252 4.132222 1.3349638 -8.92154 1.881215 11.750051 -18.851463 3.5428572 -4.328739 -4.7754683 -7.834365 19.181784 -7.2232122 -9.225848 16.1341 -12.362536 10.371286 -34.724056 6.698789 -14.223877 -0.45413142 -11.2643385 11.115616 7.6498094 5.6708484 -6.8988214 -11.053734 3.655213 1.0730516 24.228754 -4.479293 -13.86989 -6.8983955 -3.4411962 -2.7859437 5.3971844 -5.6650453 4.239417 7.558881 -1.16937 -2.2427547 -6.6142187 20.922417 15.102819 0.016521294 -2.47498 2.1734867 6.862681 -7.6924314 15.84598 -12.974559 -14.991585 -8.529162 6.7421246 -10.904725 -4.103127 -8.689842 10.501515 0.8108156 7.482237 -10.162335 15.631774 -7.6922817 -10.086994 -4.7562466 2.7721918 2.4352963 1.4359337 27.640375 -5.8281527 -6.52452 15.596571 -8.194172 -10.132428 4.6179566 -9.1119375 -0.40389812 16.383894 11.499984 4.612309 -9.746232 13.362408 12.501997 13.402151 2.6998234 12.243457 -2.7047617 9.673623 -8.012726 6.5488725 1.8834821 5.0598383 8.216489	1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-).
5827	-2.2610831 1.9587073 -0.8032094 -2.5383654 0.5780096 -4.0827217 -2.5343297 0.59489095 -1.9212773 0.8961741 3.5658348 -2.6470404 1.3584906 2.7815962 2.12765 -1.1949391 0.9205827 -0.5006927 -4.7700667 2.8252444 -1.9171848 -1.9414413 -0.103122234 -3.6113567 0.18787651 -1.3496814 0.34825778 3.9803011 -1.1812044 -3.0223927 0.64924604 -0.87588435 1.6919135 2.1903775 -0.034233563 3.1797395 0.58496404 1.785652 1.0403597 0.34106424 -0.6614654 3.0795288 0.44607627 -2.7161174 -0.37445012 -2.6131945 3.3307433 -1.679264 -0.49271405 2.9660385 4.2210016 -0.28901058 2.1529193 1.959079 0.40029874 -0.666768 -0.6655121 -1.2992247 -2.448464 -0.6826765 0.19707914 0.27326572 -0.4488805 1.0051262 -1.5306718 1.4545922 1.0645576 -0.56850004 -0.20421839 1.4529359 0.7453573 1.2818263 -2.3919241 1.3941431 -1.96926 -0.4565892 -4.0716724 2.33773 2.6537824 3.3795435 -1.2264346 -2.6858144 -0.9880373 0.58610725 0.7247801 -1.7584592 -0.37823725 -1.579982 4.462119 -0.7514657 -1.5973157 -2.3606277 0.051198334 2.5764441 1.5014644 0.83405006 1.7792144 -0.51077473 -2.677654 -0.43377042 -0.5172599 -1.9836402 -2.9790707 -1.7327789 0.88439316 0.7396139 -1.0461661 -4.3576045 0.6700539 2.8657486 -2.9426987 -2.4389544 -3.364552 -0.9708513 2.8596551 -2.0438955 2.4488227 1.9799854 0.20112137 2.5436323 0.58863103 -0.75857264 -0.8572595 -0.63197255 4.623058 -4.008589 4.088036 3.6773465 -1.1183571 1.4694792 2.6497936 1.413714 -4.9945493 2.6665065 2.9592545 1.5030776 -2.1263387 -1.6489453 3.2006302 3.180748 -0.9723904 -0.79871845 -0.6503608 1.592855 5.6304107 -5.2501774 -1.2520647 1.567434 -3.236984 0.87559944 3.7546644 -2.1601903 -5.6673474 2.086216 -0.062613614 -0.47106367 2.2702029 0.053935602 2.5239706 -3.8635774 -2.985279 -0.66693586 -2.4784918 -1.5406578 3.633344 -2.1142542 5.360977 3.7109456 -3.5888617 -1.4767618 1.0679542 0.72569835 2.7010674 0.037367918 1.8975064 -2.7328272 3.7430637 2.238328 -3.9668078 -0.90994436 3.6174088 -0.070919044 -2.8179345 0.5831904 1.8762839 0.2508025 -4.1658907 1.4107243 -0.99349433 0.44948435 3.424438 -1.4005653 0.7939134 -1.6440364 -1.7883041 -1.0652943 2.0381763 -0.09916866 0.65356964 -0.3523812 -0.051812276 -4.259094 0.8761616 1.8105317 -0.038679082 0.6606454 0.36067885 0.02671367 2.7846227 1.8523395 -1.2975659 2.9007192 0.55570734 0.32420856 2.5866272 1.5790175 -2.2825997 1.727163 0.55326045 -0.70521986 2.3411655 -2.4754293 -4.711647 -0.45104927 -3.2315485 1.2836035 3.2716732 -0.031522885 -0.2625036 -0.36246678 0.08023678 4.7217584 -0.7581166 -2.6822934 -0.8697773 1.0306498 -1.497382 -0.17711344 -0.6289521 -1.1771277 0.93553007 -0.41972816 -0.51929444 -1.2016982 -0.59493273 -1.2407877 2.1725714 -0.583242 -2.2433782 1.4017301 0.43433312 2.9142473 2.9827602 -0.14217189 -2.7567635 -0.10116784 1.7297556 -1.7183634 0.5433141 -2.5462484 -1.3538109 -2.244593 -2.4584804 1.6602125 -3.0295088 -0.0940135 -1.2887526 1.9271637 1.0101557 0.7237629 0.8125667 -1.379143 1.2377455 4.147677 4.7524395 -2.403586 1.3096231 2.8628993 2.0338619 1.0192558 -5.3327565 -2.9253983 -2.1770809 3.7764652 2.6285486 -1.6455345 2.487 -0.48061168 2.9570587 -0.72289455 2.5485504 -0.14370193 4.6551056 -1.9301476 0.62288743 -3.3876908 -0.15202504 0.09116223 1.2784278 2.9247377	Methacetin is a member of the class of acetamides that is paracetamol in which the hydrogen of phenolic hydroxy group has been replaced by a methyl group. It is a member of acetamides and an aromatic ether. It derives from a p-anisidine and a paracetamol.
443849	-0.19378 1.499349 -0.5596093 -0.52429837 0.9615699 -1.8260916 -1.2216961 2.411025 -1.7897763 2.2133603 1.3561499 -1.893759 0.0262779 -0.02212067 -1.1066964 -0.6556366 0.8325596 1.3605776 -3.8092964 -0.002774546 -1.1623524 -1.2104716 -1.3581342 -2.6541388 -0.78399676 1.7186277 -0.13739121 2.8572488 -1.0337725 -1.7358656 0.098320425 -1.2266793 0.12674654 1.8911078 2.7735016 2.059947 -1.2473837 2.9523532 -0.40208864 1.6596073 0.060382217 -2.6469774 -0.5114131 -0.057683256 -3.0517728 1.2316655 -0.15426734 1.0039726 -0.5848355 1.657372 0.7822352 0.4818053 1.9286377 0.81059486 0.32958943 -1.4319279 0.17824106 -0.8126729 -0.10822725 -1.8237165 -0.8668535 -1.0747306 1.5881484 2.67766 0.037365027 0.8162681 0.41380644 0.68365157 1.0886419 -1.0446026 0.73670405 0.7836683 -1.7026501 1.1840403 -0.83737093 0.16431831 -0.7458515 1.7161826 1.1741956 1.6697745 -2.480213 -0.7921629 0.14499971 2.3869812 0.289837 -0.40784806 0.64948064 0.5658887 2.8503273 -1.3454956 -0.13333052 2.2078753 0.8887507 0.021115273 -1.163139 -0.85373366 -0.1129471 -0.6212387 1.4490813 1.3777621 1.2186104 1.4890159 -1.1765224 -0.41768175 -1.3617461 0.4863133 0.7351654 0.12473486 1.6055095 1.6076273 -2.285621 0.19201723 -3.0473597 -0.6169286 0.3318624 -0.8085932 -0.03432996 1.1008697 1.1268123 2.717715 2.576677 1.2509148 -1.5407968 -0.12233467 0.44213095 -4.09941 2.5235133 2.6392503 -0.41289943 1.6432881 3.3712883 -1.573627 -0.8188741 1.585091 1.6220709 -0.93327296 0.81050575 0.36552158 4.1134725 1.241777 -1.1635113 0.20214567 0.6054292 2.1341522 2.37302 -3.293586 -1.9539495 3.9068878 -3.8521516 0.08052308 1.3802484 0.2513106 -1.9723339 0.32918343 -1.083674 1.2028162 2.7321157 1.8575218 3.7765214 -0.70622075 -2.9241328 1.4766505 -1.6031686 -1.9106526 1.94766 -0.45449114 1.4555477 2.3711867 -1.1637515 0.91993326 0.8740518 2.055385 0.0616962 -0.4239582 -0.36127347 -0.8613329 3.5055046 0.9170108 -3.2162926 -3.4697692 0.71077883 -0.11221557 -1.2075357 -0.61058336 2.57693 1.1744614 -0.28051782 -0.5029484 1.3209993 1.1460693 1.8852006 3.3170254 -0.058876917 -0.53939193 -0.96802133 1.5029988 0.32890397 1.9330436 1.5165533 0.35292572 -2.2968032 -1.1596014 1.5624703 0.7573614 0.7128567 -0.7753465 -0.14949892 0.7279065 0.40105644 0.07972902 -1.1343141 0.9306403 1.4175087 -2.7875562 0.18962584 -1.1994486 -0.77147555 -1.1340477 1.3454132 -1.0411566 -0.8812976 1.8426102 -1.0598882 1.8725445 -3.958838 0.27204472 -1.9897767 -0.40114987 -1.8180687 1.2811818 -0.5218207 0.32966346 -1.4690459 -0.32878733 0.3115481 0.83149874 2.7975626 -0.9959599 -0.56195647 -0.48737675 -1.1114198 -0.15930472 0.9307258 0.066912666 0.9140009 0.4648494 -0.006035067 0.15483712 -0.82096106 2.5611851 2.0633457 -0.25187716 0.0010979548 1.4441135 0.61835515 -1.4337273 1.9528539 -3.3570178 -0.72538674 -0.39455009 0.7051139 -1.7764469 -0.7068784 -1.5898632 1.3836828 0.017251037 1.9986428 -0.7383413 2.374319 -0.09880674 -2.0350976 -0.1549795 0.34191167 0.0337071 0.59445965 2.6109486 -0.24940455 -1.0280983 1.2658367 -0.8161789 -1.9855238 -1.1071725 -1.2750171 -0.9059247 2.9442976 -0.41517082 0.4789325 -0.08862214 1.86759 1.7545422 1.8484306 -0.17236248 1.6511545 -0.19508746 0.43820864 -1.280948 0.92913574 0.42905456 0.5548035 1.2218333	5-aminopentanal is an omega-aminoaldehyde that is pentanal which is substituted at position 5 by an amino group. It is an intermediate in the biosynthesis of L-lysine derived alkaloids. It has a role as a plant metabolite. It is a conjugate base of a 5-ammoniopentanal.
71297618	-7.1972384 21.00983 12.4043865 -1.2703346 2.4926815 -57.3452 6.4371786 -1.2017176 35.023552 12.190522 -1.7507291 -14.724289 -27.542618 19.187288 15.003939 -8.614203 15.067506 -24.672937 -68.56528 32.65825 -16.211082 -42.25788 -32.08432 -14.631066 -26.41816 6.7370386 7.2885394 17.261671 4.5442085 -16.79967 6.5375433 -4.9644346 9.104385 25.137623 48.859894 -0.24446476 -14.619781 29.33516 7.111218 0.07176561 -32.218616 11.230843 -5.7558184 3.6434934 -8.653538 0.6839027 -2.7419941 20.441832 -3.1403983 60.21513 20.4517 -8.940774 28.668468 4.1229796 43.798866 0.49418032 -11.24718 27.462656 -10.902371 -6.4508348 12.332859 -21.288399 2.3599646 15.8173485 -17.26903 -0.81495523 12.190597 11.58314 -2.6356242 -22.257584 2.2459009 13.549586 -27.876335 13.123632 0.72369945 -18.679657 -48.187557 32.76183 -3.4771051 6.5777907 -25.708282 -20.89252 -15.218787 7.8848495 15.576627 -5.8432536 26.598522 8.194978 22.550615 -10.307218 -3.1030262 -1.191013 -1.124095 9.331409 -4.6740685 -15.048657 24.864801 8.801046 0.08046149 -10.407412 27.377905 -1.782537 -39.5367 -1.4604421 26.06091 12.33374 -2.482652 4.5666647 5.4998317 13.719587 -20.572073 18.23058 12.120971 -6.3537 42.04504 -27.283833 -13.105544 14.4329 29.872986 23.109556 27.527452 9.70661 -33.918118 -10.463893 18.426159 -56.425995 45.713837 22.83207 -35.402008 23.169497 -0.29323882 11.87884 -34.392265 46.702576 61.218884 13.491481 15.589383 -9.721984 43.654957 39.00283 -24.173243 0.050928675 11.389745 12.410251 63.86192 -21.552486 -22.550497 46.450737 -36.299904 6.91004 26.36332 12.0485 -27.343082 10.936147 -0.40665624 17.812359 52.53295 29.20899 56.490215 -12.196271 -52.470215 2.7739491 -24.96328 -1.7284813 17.358315 -7.5833325 80.8129 21.484959 -30.552555 -0.13351259 22.767633 31.643192 23.998898 -7.829153 -9.129859 2.2950747 37.314816 35.60445 -8.693344 -5.12164 -30.986223 6.9986157 -28.236908 0.5047938 3.6571128 -10.691885 9.686203 -24.173788 9.68945 -3.3354795 19.014051 15.250516 6.727369 19.619951 2.2274215 21.93862 4.7115536 2.905292 5.9782214 6.7933917 2.6835616 -4.4673233 15.794578 38.379543 15.713019 -3.3362513 -7.5085955 1.657228 -1.7132556 23.654755 6.087237 -7.5994444 -22.531567 -11.782155 -15.301657 24.12756 -6.702241 0.7333397 14.552049 -18.288378 -6.93251 -3.2396047 -1.5654145 27.460272 -11.567707 -28.002249 -28.109161 8.626877 13.696931 13.7408905 0.51720315 7.2315493 8.363387 4.703019 -7.03615 4.008678 32.219414 -2.286043 -39.89656 -17.696072 -9.629341 -4.7211056 -1.4491985 -6.8131 24.536034 7.3284984 4.2569966 -20.890043 -7.368483 -5.5349774 9.522636 9.620295 -18.573893 15.897722 19.455654 24.697563 -0.2503509 -42.74642 -19.389797 10.609358 -20.789742 -18.842453 8.025873 -3.3725915 6.131656 -12.716855 20.705854 15.677978 28.168304 -5.953894 2.9401884 2.5667727 3.414943 2.4110017 44.326557 41.37758 -4.154996 -19.929173 21.29358 18.703814 2.4328566 -9.0479555 5.857297 0.28445536 28.666145 -25.861393 -16.907242 -11.965086 34.899544 9.963365 13.78441 -16.67372 50.062637 -3.8904924 13.673548 -42.04273 -7.14526 -10.950733 24.062475 11.296632	Alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-2-D-GlcpNAc is a high-mannose oligosaccharide that is beta-D-mannopyranose in which the hydrogens of hydroxy groups are replaced by an alpha-D-mannopyranosyl-group at position 6, an alpha-D-mannopyranosyl-(1right2)-alpha-D-mannopyranosyl-(1right2)-alpha-D-mannopyranosyl group at position 3, and a chitobiose group at position 1. It is an amino sugar, an amino heptasaccharide, an acetamide and a high-mannose oligosaccharide.
22311	3.2491488 1.8780234 -2.249388 -2.0624297 -2.3399315 -0.16317515 -3.9178152 0.45765972 -0.3707024 4.6892033 0.7807824 -0.95335644 1.3417985 6.5131645 1.1905644 0.27636787 4.439154 -2.0931623 -1.2374313 2.7382095 -2.4507055 -3.2061667 -5.3471584 -1.8606567 -2.8561516 -0.039982393 1.0371667 6.4701185 0.16630283 -1.5486934 0.124013945 0.79932535 -0.7365671 1.4991021 3.7203434 -0.3776992 0.46131706 2.2662377 -1.8539253 0.12520319 -1.2254885 1.3717115 6.0609307 0.84188145 0.7802157 -2.383818 1.7144507 -2.499476 -0.7624215 2.0676532 3.1675138 -2.6520314 2.3287036 -0.02766543 1.9465694 2.0769491 0.2307462 1.8723297 -0.09828213 0.568447 2.0786433 -1.6627308 -1.7852359 3.7622185 -1.1356049 0.7121429 -0.47750586 0.4083525 1.3848712 -0.23841518 0.7890848 2.7322993 -1.9548696 -1.8824708 1.0365579 -2.1537883 -2.470957 2.482752 3.01507 1.5929134 -2.9079702 -0.5906555 1.0989727 3.0211928 1.798915 -2.7803354 1.7977992 -2.5868492 5.8337674 -1.9401705 -0.48731637 0.7920134 -0.2611955 2.3155298 -1.6004393 1.1059321 -0.2592649 -0.7745509 -1.6860219 -0.4545213 1.4862654 -4.8369193 -3.901193 -0.6521848 1.506677 0.63828313 -3.4356174 -2.9011571 -0.50688225 2.1112478 -1.7932072 0.26192996 -0.005217865 1.1131204 1.2499874 -3.0933487 0.5984831 -0.2920481 2.753828 2.696536 0.80311716 0.8263893 0.5169705 -1.0736063 2.2438269 -4.8229494 3.156915 0.61457986 -1.4919144 3.3942192 2.540922 1.2780148 -5.94029 1.6634142 4.062617 1.1044257 0.933544 1.8603458 4.1296105 3.6328087 -2.659071 -0.5168576 -0.9516919 3.0014734 0.41870922 -4.4781485 -0.5600538 1.3815882 -3.9833677 1.3514258 -2.7967265 -1.2101765 -2.9920375 1.9470351 2.655198 -2.1311195 1.5797725 3.18473 1.7550113 -1.6708478 -2.864821 0.86155546 -2.3422382 -2.6934462 -3.5237703 -1.0219965 0.0021094978 1.3672678 -1.2076994 -0.35951784 -1.2422593 0.35761172 0.7495793 1.3327671 -0.55250996 -1.4034842 -0.13926436 3.4843738 0.489407 1.203204 1.9189069 2.663995 -0.89140135 -0.93718207 2.5721145 -1.3553154 -3.5823762 0.35712057 0.18173559 1.3102291 2.9492853 2.2460063 1.7619306 -1.6886233 -0.70431787 -0.048817426 1.7952343 -0.52237403 1.3247303 1.8498834 1.043704 -1.892827 2.5698826 2.6453223 -0.3298883 0.8624331 1.1717997 -1.08709 0.914668 2.9074688 0.42164624 0.95131063 -1.795805 -1.1422896 0.79885966 1.2247578 -0.03928832 -1.6688553 -0.057180464 -0.58967805 1.9449116 0.6903701 -1.6785364 0.7350233 -1.4190695 -1.6286409 -0.38443923 0.7143856 -0.6455555 1.0782846 -0.46836382 -0.40072957 3.3247917 -3.3130903 2.4180412 2.1651194 0.39614418 0.14503033 0.6590186 -2.9531438 -1.1634924 -0.4591819 -0.91534024 -0.6298144 -2.6437185 -0.46283534 0.51397204 1.6867818 -0.8605097 -2.1015646 -0.10306337 2.2847226 0.8798198 0.5644761 0.21949537 1.9103692 3.030147 -2.4916644 1.4190844 -0.21080653 -3.1463099 0.57751244 -3.037271 -2.182909 -4.9855666 -0.92899394 0.6955033 -0.34925824 1.0466894 0.526729 -2.222244 0.29978275 -0.9658784 3.0028398 0.65098757 -4.890496 -0.24668634 0.5508809 -0.602665 -2.2959828 -5.883565 -0.5279759 -1.5737904 0.5814841 -0.42129418 -4.726109 -3.2615507 -0.3432657 2.070247 1.5573847 0.67415595 -0.2329641 4.026738 0.99368894 -1.9356776 -5.100735 1.2312529 -0.31350785 -0.78647447 2.7087326	Limonene is a monoterpene that is cyclohex-1-ene substituted by a methyl group at position 1 and a prop-1-en-2-yl group at position 4 respectively. It has a role as a human metabolite. It is a monoterpene and a cycloalkene. It derives from a hydride of a p-menthane.
70679262	5.581169 10.714952 3.6385012 -16.838863 7.4126487 -15.522341 -4.3015413 13.6459255 -11.202937 6.927708 14.673977 -23.034985 0.8524573 -1.1365242 -3.4708223 -9.92342 -8.158571 8.454258 -25.53821 1.2400473 -17.217825 -13.879657 -3.4438255 -28.22681 -10.539489 19.22075 1.8289953 20.800388 -13.571137 -15.392116 2.8375492 -12.232374 -4.061859 14.084389 17.59266 15.771908 -11.769519 32.778564 -8.578328 16.66124 -7.4431605 -19.705805 -4.741693 -6.1797276 -25.428902 0.5626615 -1.9053911 5.9914947 -1.0453302 13.530653 18.984966 5.9857802 14.503634 10.0939665 15.406579 -16.923721 6.274127 -1.1475774 -1.521404 -9.9696245 -3.818569 -26.681398 9.4378195 28.231615 11.162892 3.1724296 1.896687 -3.3739166 5.1719418 -5.910463 -1.4848869 0.43649247 -13.316955 13.982227 -5.131047 3.2746916 -7.742708 11.500896 3.8003116 7.821731 -16.811064 -4.163236 0.26669425 14.4945345 4.9324675 -4.861986 13.150676 9.400997 30.43302 -9.689509 1.3366711 11.129751 12.559855 -4.3169484 -0.13910826 3.1830392 5.003974 0.84115976 9.831164 19.522419 14.227861 12.672819 -10.350113 -3.4201357 -19.324236 7.1433063 0.18426651 3.9323294 9.232919 23.296244 -15.170618 6.940385 -21.140009 -2.6020803 8.71724 0.542995 -3.9343197 9.190206 13.942563 22.27193 27.192144 9.840741 -21.641012 1.3920931 7.9527535 -37.56382 21.136724 30.007973 1.3686835 14.59778 27.788363 -14.251324 -12.178712 10.638878 16.218452 -5.416525 10.01791 5.363616 34.029648 -3.2641025 -16.453173 2.046469 1.7756339 12.848177 28.701078 -35.16389 -7.9992704 26.044998 -19.788479 2.1333055 8.994899 -0.91346216 -20.957857 7.981241 -11.004112 9.095145 12.56017 25.251389 33.225563 -1.6327746 -19.63379 7.603729 -15.605489 -18.86511 18.529522 1.5746866 15.425138 19.811588 -9.966118 16.38571 10.21351 26.182571 -1.5036594 1.015919 -6.866385 -4.2335753 36.94272 15.795856 -28.879402 -35.030746 3.2160015 3.9361436 -12.533655 -0.15713523 17.518694 10.47454 -6.0045753 3.081882 12.961525 22.048637 10.154014 31.17899 -7.0414133 -5.301153 -0.9215882 2.6055734 0.73795116 15.92291 9.218392 2.4917958 -16.258286 -2.3844218 8.663169 7.945835 8.1909 -14.843005 1.6455612 0.6966873 4.378382 3.2218976 -5.967244 -5.023956 7.2175665 -17.096212 -4.5975795 2.2855136 -15.808651 1.954076 22.043533 -8.694681 -8.255481 11.2896385 -10.247095 8.023436 -39.652817 0.1794633 -12.969549 0.96030384 -14.243026 19.426874 1.6928537 7.7184324 -14.103721 -10.338738 6.461159 -2.2304475 24.30791 0.46473303 -11.160276 1.8959653 -2.1711376 -4.8492994 9.422064 -8.466143 13.359487 8.322015 2.6153786 -6.1198983 -8.146525 15.474155 11.945966 2.4906344 0.7442151 8.314301 0.80018234 -5.603655 11.873857 -16.917364 -14.130078 -7.05856 6.527015 -12.391192 -1.969765 -10.801799 16.622057 0.9022846 3.5244784 -13.230402 18.42771 -9.041271 -10.278394 -8.379038 2.2739549 3.1451552 9.367322 24.350826 -7.839119 -11.561388 14.683085 -9.480695 -9.097758 -4.573003 -9.153875 -2.03168 22.838497 6.8975754 3.0100658 -0.00938639 14.350806 10.522331 20.797194 7.20728 15.617515 -7.340321 7.540982 -20.386795 4.881719 3.8740265 11.304043 13.162563	N-(2-hydroxyoctacosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
53359464	-7.503559 5.891655 -1.901985 -2.8639288 -1.652273 -12.930321 -10.728639 -3.649824 -2.436004 2.7471585 12.882049 -12.551409 0.651536 20.864609 10.332355 3.3912094 5.436299 -0.15044661 -20.402842 11.691822 -6.330548 -7.188144 1.5982664 -9.630431 -2.728625 1.5290298 -3.0915937 17.08192 -2.2432957 -3.5862541 5.598735 -4.4002066 4.952174 8.083294 3.8354814 4.6558714 -0.32892326 4.950754 -2.8590987 -3.5834672 -4.257883 6.482752 -1.8693736 -10.901223 4.8912063 -13.136914 10.687261 -8.414322 3.8122785 10.8500395 10.497876 -3.8951402 6.014756 2.1578298 1.6023161 3.551311 -6.929484 -1.0767429 -6.189447 -2.7498372 -6.9581203 -3.4143867 -5.1391373 10.053684 0.76662713 -6.099925 3.3179896 2.8345346 0.1056901 3.1413252 1.5290602 4.484393 -3.3935447 2.6719859 -2.814775 -4.4709444 -13.956374 16.120285 11.573173 12.4281845 -1.3066044 -4.9057465 -0.21261184 0.29689252 2.8290882 -6.1885724 -1.4765105 -7.857647 19.842571 -4.8091917 -5.264151 -9.7116375 0.3935809 1.1719592 2.979599 5.9087796 2.8190863 2.7637558 -4.2004275 -1.6199262 3.8725247 -12.430192 -11.239471 -4.5235662 7.7110863 4.3383746 -2.448113 -10.577017 2.1344893 2.9973335 -6.241276 -6.083796 -6.885262 -2.5941675 13.082778 -6.910689 3.0004485 1.492152 3.104299 5.7927127 6.010354 1.7038112 -6.4574356 -0.680218 13.509706 -15.969221 12.808846 9.55069 -9.523243 4.000733 4.834202 2.3040733 -15.047913 2.7217138 15.316631 7.4775553 -2.5530765 -3.4279134 6.763028 10.26938 -8.115111 -1.7151562 -3.8938174 4.0894737 13.733156 -12.656968 -2.8685253 1.5786277 -9.839803 5.0423098 9.397548 -4.351465 -21.725769 6.2636523 -2.4730494 4.866068 10.698064 0.7082149 3.1570625 -13.222757 -8.031986 0.65807784 -3.0139256 -4.3876996 10.593357 -3.9195206 15.596683 9.736304 -5.631972 -5.3897524 1.3525168 5.024915 7.184038 -1.447373 2.0704315 -4.236687 6.056288 6.4692135 -8.531421 0.5721024 4.511432 -0.8655742 -11.670011 -4.908547 7.2209024 -5.1716366 -8.954354 4.238155 1.5196092 4.3089485 4.3630195 -1.5524126 3.17916 -1.7758138 -5.2562833 -0.77303654 5.605125 -4.46222 0.7401205 -0.25739133 6.867695 -7.0963454 6.7512445 6.7873497 3.7332659 0.4088461 -4.6135125 -1.6185706 6.698564 4.307909 -1.5347655 5.280304 -0.1934594 -2.2097692 3.7257073 4.569408 -1.1647551 8.466682 0.1487835 -4.7300367 7.161652 -13.076622 -6.8268905 -0.45640028 -11.184108 -4.9070625 7.046868 -1.8799273 -0.7496357 -3.6284354 7.1460924 15.137135 1.9042225 -5.271277 -2.2439885 0.690045 -3.8278775 2.344809 -3.471352 -3.7206357 -1.1074766 -6.2754984 -3.5892222 -1.077276 3.0215945 -1.6221417 2.9399884 -1.3877549 -3.325419 -0.3354407 0.8846255 9.819329 6.8285656 3.8378537 -5.0509486 -0.4728952 3.2465563 -8.988444 0.8046456 -2.9500048 -4.9031944 -5.7914667 -7.6956387 4.0402236 -10.220604 0.39308095 -2.3553934 1.4967266 1.9638563 5.5289965 4.112024 -8.650785 -1.001635 10.958311 15.518252 -5.510736 6.249107 6.5954905 3.7880106 -0.70109004 -16.43277 -9.842135 -10.976219 12.465861 10.868003 -7.77939 4.0391483 -1.1458766 11.270349 0.32580733 0.26636583 0.33097643 13.990323 -7.2180395 1.8811661 -9.289995 -1.2949026 -4.642226 2.577279 9.374212	(-)-(7'S,7''S,8R,8'S,8''R)-4,4''-dihydroxy-3',3'',5-trimethoxy-4',8''-oxy-2,7'-cyclo-8,8'-sesquineolignan-7''-ol is a neolignan isolated from the barks of Machilus robusta. It has a role as a plant metabolite. It is a neolignan and a member of guaiacols.
5460090	3.2393024 2.340008 -0.368922 -1.5375651 -1.7634536 -1.4603329 -1.9306836 0.8104312 -1.1791762 2.7441728 1.1948748 -0.6409665 -0.042415738 0.82341063 -0.29005533 -0.72345847 1.2521291 0.31400514 0.14088285 2.3282826 -2.981576 -1.5266724 -3.689549 -1.8314558 -2.0683954 1.3909935 0.28728163 2.2767513 -0.3580445 -1.2350639 -0.010916077 0.3300053 0.337816 2.727618 3.407597 -0.5684763 0.32950607 0.62666917 0.16707481 1.8490789 -2.6648107 1.1035402 3.4701116 1.2627223 -0.09354526 0.1981139 1.3554357 -1.4132528 -2.5961251 0.11797042 3.3162909 -1.2760968 1.0504208 0.69189656 1.3220431 1.8895075 1.0873659 0.7772584 -1.6768181 0.4723251 2.1410277 -1.583387 -0.8488555 2.0925624 -1.233313 0.44155732 -0.3443656 1.268643 0.072885364 -0.4966617 -0.48827875 2.535377 -1.8467116 -2.4491727 -0.217096 -1.9301754 -1.028272 1.2369335 1.1157448 0.8455454 -1.6451693 -2.3455577 0.40900666 1.9910892 1.6544931 -1.9713874 0.43998006 -0.14735903 2.5561235 -1.3354465 -0.32032844 -0.6021347 -1.7664546 1.8387554 -2.2236607 1.6144587 -0.60922873 -0.9719825 -1.4921821 -0.6721248 1.1564647 -3.5919313 -2.2943864 -0.54396844 1.9086939 -0.32554072 -2.0836957 -2.350821 -1.5599623 2.2927473 -0.95734495 0.10707618 0.44533676 0.18316638 3.251121 -2.2387912 1.3628558 -0.32620326 2.5848343 1.7569263 0.91238266 -0.9541084 -1.8017046 -0.98110694 2.27179 -2.7444854 4.1641984 1.0505956 -0.009087741 1.7456112 1.6809205 1.2268971 -3.971648 1.8511677 3.9330273 1.2981634 2.5766242 0.5437932 2.946026 1.9956727 0.33256397 -0.470346 0.2961855 2.5467408 0.70158494 -1.465757 -1.2674838 3.0849395 -0.90830785 1.3436869 -0.71218884 0.36216098 -1.5573409 -0.679548 0.3327389 -1.2949873 2.3757157 0.57756585 1.3675634 -2.0377324 -2.5941005 -0.006721666 -2.7746382 -0.9531673 -1.5238129 -3.4146469 3.308214 1.2860351 -1.2195879 -0.4899491 -1.2602742 -0.8211824 1.4834014 0.39810318 0.07803718 -0.7126155 -1.0151174 2.3608782 0.32527 0.58429784 1.519267 0.7459437 -1.8913798 0.12029058 1.3422939 -1.7921448 -0.6369077 0.12520766 -0.54674244 0.8996088 3.909624 1.9693623 1.4633313 -0.7087699 -2.2151535 0.6974899 1.3014259 -0.27231714 0.17114618 0.254039 0.87180054 -1.1535443 1.4786749 3.658745 -0.41652438 1.5621684 1.9730351 0.7219163 0.7522332 3.7774124 0.51556396 0.39382967 0.43184716 0.7024035 2.8532598 1.1566141 -1.3184929 -2.6681871 -0.6782931 0.32382995 2.436988 -2.769483 -1.383098 -0.4231159 -1.1913384 -2.429893 0.0328461 -0.5853466 -1.1849296 0.07879254 -1.9963882 0.27330077 0.86382544 -0.8455084 1.7564853 1.9988359 0.96504253 0.09298897 1.5236794 -0.8536254 0.027360477 -1.8483939 -2.6446743 0.36349452 -1.823262 -1.7020532 1.4993784 1.8901179 -1.3682402 -1.6956685 2.7446911 1.0939459 0.3201155 1.1798793 -0.04451713 2.7916365 2.986672 -3.2608 0.5268421 -1.6245793 -2.470402 0.41719592 -2.2027786 0.27618483 -2.9280362 -1.2346276 -0.25809115 -0.47006938 2.7487888 1.4490826 -0.8277571 1.604568 1.6046067 2.6891127 2.1301577 -2.789081 0.6199835 -1.6662201 -2.8868074 -1.7166889 -1.4671496 -1.7236161 -0.52190053 -0.3580442 0.55706954 -3.231078 -1.4321746 -1.0679803 0.95968664 -0.013122439 2.8112674 -0.6439485 2.2831688 0.22319514 -1.0917825 -3.9785085 0.3916994 -1.1741176 0.60551393 1.7714642	1-piperideine-6-carboxylate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 1-piperideine-6-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 1-piperideine-6-carboxylic acid.
53477631	0.31720054 0.7596312 0.28933224 -2.0159566 -0.34204966 -4.0987325 0.6798932 2.0633564 -1.3554667 1.3969729 1.3870683 -3.4513597 -0.023941122 -1.3665245 -2.029359 -2.011425 -1.9612368 -0.2581476 -2.664332 2.0418127 -4.065806 -2.799457 -3.1988454 -3.4115393 -0.9463538 2.6492438 0.7077157 0.7672111 -1.0628873 -2.5656152 -0.9760018 -1.842411 0.7092123 2.062938 2.1389306 0.72452456 -1.1899095 2.726528 -0.22741105 3.9955454 -1.2043138 -1.6079551 -0.9915352 0.3027108 -2.8631377 1.0367627 -1.0056431 1.2916955 -2.0946789 1.3633282 1.8931797 0.3960247 0.044013627 1.653977 1.7927978 -0.25974157 0.93167984 -0.30771184 -0.69365954 -0.718615 -0.48657927 -1.238449 2.6503901 2.1487358 -1.6578704 2.003591 0.8086259 0.62837154 -0.041128755 0.03906615 0.9077853 2.060837 -3.323346 -0.87117106 -2.2377517 -0.43475562 -1.1423984 -0.39168593 -0.6908008 1.6036294 -2.2433655 -1.8694596 -1.1700947 1.2786955 1.601537 -1.312735 0.588674 2.8672419 0.13580152 1.227983 -0.8529905 1.2630248 -1.4677081 1.0097752 -1.523942 0.63806355 0.3017295 -1.0978343 -0.64553386 1.0350037 2.214595 1.720772 -0.88219297 -0.9869762 -1.5441464 -1.2641757 0.8755203 0.3243013 -0.0815227 1.4974148 -0.20981492 -0.8138854 -2.453432 0.43350965 1.0844897 -0.9068687 2.2942939 0.11242761 1.7280564 1.9620595 2.0838926 -0.49771726 -2.8300662 -0.15889265 -0.5120305 -1.9961388 2.8226125 2.9205632 0.31635863 -0.20777032 3.682858 -0.6070473 -1.767831 1.7811853 2.3609183 -0.15522869 -0.03767979 -0.17959435 4.761313 -0.88770807 -1.0741086 0.25941473 1.7612934 2.80418 3.7417338 -2.8003976 -1.0290865 2.7837553 -1.5441833 1.2198876 0.34905055 0.6718358 -2.3292196 0.11223462 -0.22064272 0.704649 3.3375266 1.5080743 1.836973 0.006386265 -2.1777434 0.11328245 -0.9103568 -2.4318352 0.99816066 -3.2143552 2.815568 1.2992381 -0.9657799 0.6372086 -0.14959945 1.4177508 0.27684423 -0.401241 -0.07894482 -1.1220281 4.7118826 2.1880584 -1.952399 -4.4763913 2.6861272 -0.8700254 -1.354202 0.20383908 2.5754066 0.5637367 -0.93389213 -0.41778222 1.9491451 1.6267768 3.3855429 3.4842784 -0.067752406 -1.2355356 -2.8567567 1.4740027 0.7710378 1.4906436 0.6652291 -1.08688 -3.1164837 -0.82861084 2.1074207 1.8328115 0.13970295 -1.4005004 1.2467954 0.53413326 1.0466182 1.400447 -0.25462982 -0.00240767 -0.58067524 0.0070950836 1.6375002 0.8983675 -2.282782 -0.30853188 1.6605524 0.012414645 -0.2663479 1.4155128 -1.6828945 1.6120118 -5.174724 -0.96860075 -2.5811067 0.19840603 -2.5840416 1.8749423 -0.70016026 1.7232008 -2.6591182 -1.3584071 1.5150436 -0.010732263 2.581998 -0.81555694 -0.16466486 -0.07433553 2.2151365 -0.42708066 -0.5335118 -0.7630478 0.9461161 -1.2254919 -0.77493656 -0.34543544 -1.5412037 0.9193642 2.6191187 1.9460446 -0.1885699 2.6469176 -1.2694579 0.9826502 2.1102774 -4.323996 0.98562294 0.29805505 -0.25952473 -2.1944752 0.57944226 -0.6196289 1.7167832 0.75880563 2.5791187 1.3518018 2.8158944 -1.403452 -1.8983052 0.678323 3.0909326 1.5843184 2.483477 0.09448153 0.8891014 -0.5024924 -1.6024618 -1.1720159 -1.3040907 -1.2444663 -2.1135519 -0.9704796 3.1811996 -1.4816545 0.5185451 0.10057302 1.5046066 -0.63784003 5.0615425 -0.810019 2.0548906 -1.8442777 -1.3427075 -3.5849943 -0.6890315 0.73496825 3.126235 1.5869483	L-homocysteinate is an L-alpha-amino acid anion that is the conjugate base of L-homocysteine, obtained by deprotonation of the carboxy group. It is a L-alpha-amino acid anion and a homocysteinate. It is a conjugate base of a L-homocysteine.
5770	-0.38143605 8.705183 -2.3094778 -2.7022412 -4.2326255 -13.730326 -12.609388 -3.49053 1.1194761 3.1603503 11.860524 -10.683494 0.29682374 24.24169 7.3807144 2.6979768 12.675625 0.97796845 -19.514496 16.354315 -4.9812775 -4.172896 -1.4866611 -10.599084 -8.3880005 -3.1245406 -1.9814303 20.725998 -2.8059742 -2.9199872 3.7873034 -1.7226433 5.870954 11.973977 8.232621 3.0726485 -0.90835065 7.917496 0.2638865 -4.625761 -3.0272253 9.875469 -0.29851887 -8.67562 5.371046 -13.588139 8.610256 -8.73193 4.5360875 9.171969 10.883683 -9.823769 6.630408 4.2690535 3.2502801 1.5268629 -6.2308908 -3.9670653 -10.085375 -3.0306587 -2.6139538 -3.2481756 -8.46706 14.905416 -2.125136 -6.2394447 0.7616064 2.8833714 5.252043 1.9967736 -1.1253653 5.0260673 -4.5436473 2.438216 -0.834043 -5.265637 -17.04608 19.836641 11.118893 15.069998 -5.9297028 -9.995955 -0.9012971 4.9615636 3.348407 -8.365341 -2.585296 -7.527067 21.34868 -7.6234226 -4.1867294 -3.9616427 1.5094079 4.097985 0.7608433 5.778418 2.030247 -1.7690942 -1.4916764 -5.100751 1.2064544 -13.736375 -13.488304 -6.6998696 8.436757 6.9648185 -0.7509522 -19.071337 -2.7346392 10.696982 -5.1200347 -5.2060018 -5.399255 0.45617247 16.745892 -8.134194 2.913421 3.5993347 7.460922 4.299592 6.7146993 -0.37767845 -8.296932 -1.948238 14.911818 -20.120874 18.250235 6.671119 -7.5022664 9.186921 7.4730635 1.5324613 -19.787157 10.990145 17.638336 7.8610997 2.029843 0.39468294 6.675196 15.608439 -7.823025 -2.116581 -4.8232346 3.9441135 14.638383 -9.452964 -5.1379704 7.5208445 -8.624372 7.355849 8.056039 0.76765287 -19.644627 3.529071 -1.6361705 4.854046 12.81773 3.6748462 9.670878 -12.138271 -17.388031 -0.76940084 -7.8568244 -4.5618563 5.8108773 -10.689686 19.749939 13.572665 -12.163207 -3.511418 2.565125 4.173851 8.048955 -0.24444675 4.113241 -3.5861764 5.2816696 11.190546 -5.181243 2.773439 6.841877 2.0967627 -8.673756 -3.197962 8.759262 -8.323934 -9.171057 3.2247295 2.042874 4.2364273 7.3501563 -1.5599686 5.489165 -3.7516408 -5.552337 1.7485654 7.4151716 -5.925652 1.0449501 2.608502 6.0726213 -4.922108 6.495301 7.295009 5.74596 5.4681787 0.28081727 1.135987 5.367993 9.750428 -2.1883998 3.7863371 -1.8100338 -3.508348 7.0157523 5.0854564 -0.038954064 2.9978402 -1.209694 -1.5241268 9.167912 -13.254836 -7.6979313 -0.7489688 -10.486795 -6.0983257 4.974663 -3.1264887 1.9476477 -3.8384106 6.6889753 10.639493 2.0738716 -4.6902165 -0.49098793 5.7775035 0.84852344 1.598639 -2.748201 -2.8882983 0.27545184 -7.4783316 -4.9393635 -0.4305216 -3.2458563 -4.8816514 5.5289507 1.2342082 -4.3637104 -1.8896077 3.1038618 5.287349 8.287556 -1.8049893 -3.9199097 4.6425877 2.4618812 -12.596104 2.3154154 -4.8371644 -6.970383 -5.491117 -10.01101 3.3404336 -11.514661 -2.2686648 -5.980074 0.18359926 2.8799553 4.885673 1.8508856 -7.154956 2.7895107 12.367328 18.49435 -7.042195 4.3205914 0.39647588 0.27715454 -4.1491866 -17.968832 -10.492928 -14.114637 10.043607 6.8027425 -10.517005 4.1666164 -3.245905 8.576436 -3.7631874 1.95861 -1.2540323 20.703384 -6.80245 3.1318412 -10.9405 -1.0542347 -4.2105665 3.4147747 13.065262	Reserpine is an alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria. It has a role as an antihypertensive agent, a first generation antipsychotic, an adrenergic uptake inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant, a xenobiotic and a plant metabolite. It is an alkaloid ester, a methyl ester and a yohimban alkaloid. It derives from a reserpic acid.
145712509	-4.2635536 12.195188 7.251119 -0.57710665 1.0958996 -32.809914 2.8372128 -1.8413577 20.175528 6.6002164 -0.8671491 -8.704736 -15.713784 12.780343 9.013501 -4.483463 8.8282175 -13.794507 -39.989086 19.484903 -8.952115 -24.148422 -17.797346 -8.176603 -16.289915 3.6079235 3.4920273 10.463412 2.7656934 -9.964926 3.9533584 -2.6667275 5.410007 15.333703 28.618944 0.1593031 -8.220584 16.754848 3.9399993 -0.49044877 -18.335629 7.4019294 -3.409238 1.770418 -4.492207 -0.601681 -1.0616409 10.45158 -1.0670971 34.688515 11.794418 -5.7018538 15.945189 1.8362793 24.930399 0.8038339 -6.300438 15.1349535 -6.4327292 -3.8082235 6.648585 -12.488308 1.0317277 9.840063 -9.629554 -1.2868841 6.614831 6.7096047 -1.122401 -12.880834 0.7790382 7.9174943 -15.789521 7.8532033 0.9054165 -10.383309 -27.668756 19.566431 -2.8419638 4.5674095 -14.947667 -12.176943 -8.597907 4.529112 8.853276 -3.670771 14.882671 3.7438807 13.3005705 -6.2306995 -2.2828 -0.41827637 0.22165883 5.3153725 -2.0827272 -7.8784018 14.484341 5.686635 0.79726 -6.410303 15.390781 -1.3617182 -22.456366 -0.9925974 14.5969515 7.8026977 -0.8093483 1.1258264 2.8803513 8.057918 -11.670706 9.703014 6.3448787 -3.8746254 24.48171 -15.443093 -7.0671244 8.268573 17.222668 12.131084 15.95137 5.3944173 -19.318966 -5.7084303 10.2326355 -33.0725 26.252237 12.516526 -20.85135 13.908831 -0.11237204 6.7553296 -19.811956 26.488535 35.270245 7.9053006 9.526394 -4.6381288 24.970863 22.77617 -13.998968 0.279967 5.505611 6.132335 36.742584 -12.858184 -13.248064 26.651691 -20.926151 4.3085227 15.270317 6.6962333 -16.126509 6.734919 -0.7467127 11.001227 29.396969 16.595613 32.39537 -7.5636253 -30.439281 1.81838 -13.720564 -1.3185649 10.405868 -4.6631575 46.659683 13.009672 -17.535536 0.32973808 13.913343 18.584215 13.639844 -4.186204 -5.0262213 1.3549811 21.514261 20.588955 -4.9928465 -2.843397 -17.44873 4.0063143 -16.14987 0.1358012 2.7972102 -6.557146 5.22744 -13.313247 5.0862064 -1.7781618 10.745643 8.552962 4.0312448 10.665591 1.6728655 12.463928 2.8145075 1.048719 3.7303402 3.8431058 1.3079915 -2.1661706 9.298241 22.338251 8.880092 -1.9519507 -4.4748325 1.3782618 -0.8052355 13.8535185 3.3077435 -4.4868546 -13.311268 -7.2620935 -8.98661 13.6754265 -3.9614394 1.417822 8.521488 -10.465071 -3.5344405 -2.50313 -0.6720866 15.548092 -6.34995 -15.964383 -16.08256 4.6773357 8.026181 7.287449 0.8535745 4.297159 4.6031775 2.3499868 -3.7132232 2.52873 18.51091 -1.0781535 -22.823315 -10.318385 -5.85396 -3.064687 -1.2400508 -3.7432518 13.976395 4.220256 2.3262322 -11.926852 -3.846662 -3.5897706 5.088855 5.39325 -9.885914 8.891121 11.413404 14.879982 -0.39012802 -24.373411 -11.06039 5.8934345 -12.514656 -9.984565 3.9889421 -1.4444925 3.6873472 -7.3536944 11.723754 8.357068 15.271295 -3.155016 1.4540765 0.9012404 2.0793924 1.3267518 25.279917 23.317495 -1.912405 -11.09172 12.295471 10.565403 0.8628575 -5.146966 2.319573 0.63565874 16.310848 -14.608476 -9.197008 -6.928604 19.63162 5.3491035 7.605779 -9.473368 29.301857 -2.8762414 7.704721 -23.710588 -4.6066456 -6.3254356 13.436577 7.500489	Beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-OMe is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is methylated. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
9084	1.0998534 0.8964943 1.2404985 -2.0890975 -1.6705749 -3.2579072 -0.36932915 1.3937731 -0.5032363 1.1611373 1.1843929 -0.9791013 -0.11734889 -1.4091606 -1.3928038 -2.1299713 0.005055487 -0.46291676 -1.5173274 1.036972 -2.5758805 -2.9836333 -1.7824194 -2.836841 -0.32908309 1.3206959 1.5258238 1.6927105 -0.25382406 -3.029343 -2.3452902 -3.3039148 0.4240734 1.8832757 1.1993527 1.2111814 0.07682665 3.0887682 0.31092766 4.255986 -2.0826035 -0.70854545 0.83541715 0.221981 -1.6109178 1.4132934 0.042749584 -0.5315484 -1.2144021 0.38114575 3.071529 0.34623906 1.7533097 2.6967764 1.6935397 0.42967457 1.4905958 -1.3802714 -0.7475222 -0.017826304 0.8393191 -0.7620318 -0.42201906 0.29226112 -0.7245963 0.66145515 1.3228519 -0.29118073 1.5648861 -0.8688663 2.0572062 1.4404544 -2.3048005 -1.4118191 -2.4720142 -1.0225883 -1.8355286 -0.57791215 -0.31869656 0.8974421 -0.8007905 -3.4531612 -1.3554434 0.38085562 1.1915107 -0.54873013 -1.6848308 2.7115202 -1.1303129 0.47242767 -1.0236897 1.4810855 -0.43645525 1.2269495 -1.537813 0.7670242 0.9240587 -0.91452754 -0.6499785 -0.6586201 1.4497877 -1.017588 -1.4931773 -1.7082363 -2.7326944 -0.49749982 -0.7152296 -1.7363857 0.5123257 1.3304384 -0.8483488 -0.3488914 -2.218695 0.19974306 1.2178829 0.12192719 1.8149328 -0.32091177 0.6151313 0.9927646 2.8644633 -1.6812329 -1.0469847 -1.6253874 -0.4318693 -1.7113068 1.8319649 2.2092853 0.116759785 0.3173039 1.7267531 -1.116558 -1.8801715 1.0290618 1.4367987 1.2669561 0.7080502 -0.76644474 4.68756 0.2445122 -0.038403213 -0.38621563 -0.5744983 2.5963414 2.6867914 -2.6594226 0.0925798 1.4672829 0.60177565 0.58757144 0.22532305 0.45110872 -2.263674 -1.3298559 0.17746446 0.29110435 2.6577158 0.6236274 1.7962157 -0.11130594 -4.0189757 1.2385712 -0.117606565 -2.2036397 0.42339054 -3.5129266 1.6806027 1.4335449 -2.2043157 1.45215 -0.02424851 0.9827126 1.3055792 0.7462009 0.62595046 -0.3323266 1.9717219 1.9825153 0.77495277 -2.3493166 2.7511754 -0.23570603 -1.8210998 0.9928137 0.5964286 -0.527729 -2.2438154 1.216853 0.3428486 1.8382196 3.0466058 2.922081 0.35076523 0.34753883 -3.0195737 0.6420845 1.9217348 1.5184648 0.108103 -1.5998898 -3.6582375 -0.33260298 0.84093654 2.8435316 -1.0285842 -0.9053619 1.5263814 0.9829905 0.9932341 1.7178891 -0.7379558 -0.6466473 -0.17498823 -0.98975843 2.3565803 -0.90732515 -2.7214696 -2.5954304 0.8514981 1.1449618 0.18134215 1.1673386 -2.1081445 2.1216526 -2.8259218 -0.58227587 0.7487097 1.0353751 -2.2055933 -0.55965835 -0.043211956 0.8342687 -1.9918005 -0.86764127 1.1862278 0.0034134705 2.5850015 -1.3795795 -0.8629168 0.39448142 2.2172143 0.3389275 -1.4659865 -0.6837527 1.7217872 -1.8157061 0.2789397 1.7972995 -1.3189911 -0.64939815 3.1742795 0.9616232 -1.2731403 0.55876017 -0.43938953 0.015912585 2.3150315 -1.0050178 0.18908077 -2.029597 1.6267953 -2.372191 1.0251336 -0.69406354 -0.5512319 1.3889072 -0.24007164 -0.21365766 1.5563629 -1.2959788 -1.2685723 1.256507 4.1189156 3.6232088 1.1067526 0.056419343 1.2309185 -0.7480415 -2.3072639 -0.6569101 -1.6974794 0.07136294 -0.43343866 -1.9060051 1.504417 -0.5022154 1.4158201 -0.720205 0.7572371 -0.9820335 5.2385383 0.56768376 1.3710504 -1.2929707 -0.5698419 -2.1981783 -0.28095382 0.026310205 3.1032972 1.5510521	Malonate(2-) is a dicarboxylic acid dianion obtained by the deprotonation of the carboxy groups of malonic acid. It has a role as a human metabolite and a mitochondrial respiratory-chain inhibitor. It is a conjugate base of a malonate(1-).
122198261	-0.2754605 4.5448036 -2.6427536 -6.969473 -5.2417674 -4.4511156 -5.043773 3.1225076 -0.51154697 8.011335 5.371339 -4.7806363 3.9182234 6.8003826 4.421485 -5.355761 6.4483004 -0.19836852 -14.326548 -2.9539373 0.5785194 -9.356228 -5.3678145 -6.0901866 -4.667517 -0.27208185 2.5162764 15.251706 -3.658346 -6.7739153 -1.2759663 -2.1550236 2.759687 3.9129496 9.346822 4.948243 -1.0090556 4.9758224 -0.6750124 -0.66064423 3.3224277 -1.4750112 2.9030676 -7.4452515 -5.773194 0.050986826 0.01271449 1.9249154 -1.3817328 6.669929 7.2184715 -4.3470793 8.321588 6.369996 4.8037605 -0.748013 -4.335384 -1.3558896 -0.91920024 -4.949445 6.2422395 -6.7750745 -1.1670339 9.281265 -4.1166983 2.3813484 3.1117792 1.2776289 5.101878 -1.2433537 2.7747746 3.7199473 -9.716769 1.1383078 -1.0286154 -0.39855042 -5.551415 5.89394 4.214234 -1.0976853 -4.167371 -0.74071676 -0.42140505 4.251031 1.2705083 -0.9145295 4.1031413 -3.3740373 8.401043 -2.7423651 -0.50693476 2.9073002 6.5299664 0.56927663 -1.1625992 1.178337 5.6758165 2.457699 -0.0118459165 -2.7351222 2.639142 -3.447686 -9.457903 -4.116238 1.072229 3.865719 0.91018033 -1.8569927 3.490968 3.4743793 -3.553512 2.3527732 -6.93476 -2.7630546 2.282791 -4.3482475 -4.0479264 1.1394209 5.7004747 10.9753475 7.214099 0.48251805 3.1309042 1.7352979 3.331056 -14.173688 8.990194 7.0604463 -2.4095218 8.991039 5.110713 0.94208544 -9.582028 5.7038774 12.287491 0.56853133 1.0982372 2.5341444 15.641095 11.045854 -5.9543676 -0.1623089 -2.3410587 5.447049 6.929479 -18.079508 -4.3597593 3.6258533 -12.456559 0.76086557 -2.840335 -0.9099292 -15.926081 5.998274 3.6448522 -2.1114984 8.371235 9.982599 12.089891 -6.596843 -10.735016 3.812212 -2.5978227 -8.265466 2.1800637 -0.820076 6.254343 7.6995425 -9.055145 -0.4815234 3.0935552 8.809302 0.9085311 1.4081566 -5.479574 -4.0137568 9.380303 8.647963 -3.5796402 -2.4056594 -1.6363925 0.28361538 -9.349227 -1.5698051 5.8031545 1.2059925 -6.0846076 2.9315743 1.6025517 1.5488473 2.4752321 9.719912 3.0972426 -1.8651816 0.9125257 1.3654449 8.678339 -0.43947008 2.1302388 4.2519684 -1.4230142 -2.4707153 3.631871 7.4897137 -1.1641076 -1.0079825 4.386455 -4.9743285 4.217606 2.550547 -3.4012766 4.7075863 0.091416575 -9.614346 3.2786214 -2.1336088 0.7348169 1.1995027 6.8977513 -2.3326647 0.7417725 3.2496932 -5.964777 5.267355 -10.040167 1.8288996 -2.1062763 2.2787476 1.2125748 0.8998436 2.1251018 2.8387551 -0.3682027 -4.745817 2.0341294 -0.03387758 3.6955812 -3.9385803 -4.6294475 -8.5665045 -2.4885213 2.2978914 -3.7756252 -2.1099277 -1.4510093 0.3229558 -0.025094705 -0.1182372 -4.6113844 3.4884505 3.8074226 0.45430002 -1.658219 2.226214 2.151775 -0.8811672 4.6583877 -4.8806896 -2.1524107 -1.7228457 -4.2229853 -8.567034 -3.5967426 1.2541282 -0.7206103 3.696589 4.5334334 2.394919 2.2375216 -2.2585506 -2.3442879 -1.9377116 1.1603183 5.068213 3.288228 5.9875727 0.08623919 3.279236 3.8224974 0.33071238 -10.691992 6.0253778 -5.006407 1.0406013 6.536246 -4.044675 -5.0624294 -0.07305135 10.02111 7.431771 5.3405395 1.9157689 9.723642 2.8038335 -1.3028551 -9.315299 5.122172 1.885335 2.8919299 4.383238	Yanuthone F is a class I yanuthone that is 7-deacetoxyyanuthone A in which one of the hydrogens of the trans-terminal methyl groups of the sesquiterpenoid side-chain has been replaced by a hydroxy group. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a primary alcohol and a secondary alcohol. It derives from a 7-deacetoxyyanuthone A.
2342	2.1163688 4.5521793 -1.4287536 -1.9179325 -2.6063762 -5.7405596 -7.7064652 -0.6992131 -2.9880407 5.3107805 8.802279 -7.202865 1.5767286 10.673389 3.5904253 -0.70975864 6.6028743 -0.038207147 -10.800106 8.694067 -3.2010205 -3.4562705 -3.5002697 -7.6182575 -4.503434 0.6295314 -0.95062315 12.535942 -0.7445616 -4.591771 3.7666614 -2.051026 -0.22499593 8.088706 6.136386 1.137784 -0.5614129 7.437266 1.4552737 -1.9720327 -3.2465506 3.9118073 0.7069942 -5.026401 2.489868 -5.861454 3.6321232 -5.485141 2.0218563 5.1888905 7.182357 -6.052367 3.7486463 3.2873955 2.3121495 0.9896348 -1.7745728 -1.1791672 -5.0075407 -1.7564288 -2.0472689 -2.8456137 -3.137706 10.970039 -0.8209975 -1.2180562 1.4420265 -1.1338784 1.9490485 1.5277542 -0.74199307 1.4265438 -4.4410033 1.4144143 -0.3776375 -2.6599932 -7.740023 10.153025 8.454631 6.147779 -4.6990376 -4.181954 -0.8665389 6.220454 4.148456 -6.295063 0.9349748 -4.0160317 14.58993 -4.8281345 -0.8823618 -0.05080694 -1.4796731 1.4841115 -1.3646412 3.8237822 1.5184104 -0.83726454 1.8128564 -2.0335987 2.076242 -8.620563 -7.2432323 -2.3389318 1.5484788 4.4781923 -1.010096 -9.395467 -2.107054 8.343405 -4.574687 -1.5522001 -4.6584134 -1.484713 9.200576 -4.032214 0.45697713 6.3663917 4.6987023 4.644843 4.563735 0.1182678 -2.7286754 -0.30964106 8.285738 -14.057371 12.140011 6.635738 -2.6639233 7.3890295 6.5786805 -0.10194433 -14.41897 8.564056 11.238732 5.4018435 3.3075068 1.4816575 7.36777 7.761709 -5.581799 -0.28700557 -2.8548987 2.0948703 6.6406336 -7.838431 -3.3372684 4.68452 -4.623854 4.235188 1.4549501 -0.7676077 -10.628819 2.1052625 -0.47620273 0.78343 7.7241707 2.5129893 7.53159 -5.8548937 -12.1548395 -0.45645443 -7.7381496 -3.0252392 2.6863205 -4.6417 10.829865 9.561777 -8.015099 -0.6365615 2.3937376 4.7503414 4.6518903 2.393041 0.8498744 -2.5994651 4.7802787 10.052802 -6.9221354 -0.41282076 3.3429964 2.6538608 -6.7436476 -0.47427332 5.0029616 -3.803047 -5.24239 3.4032052 -0.29148138 3.4822562 3.6261816 1.0048614 2.9164844 -0.5346387 -1.1128566 0.44083935 3.9752352 -1.6886543 1.8907386 4.0300393 5.0119066 -2.91377 2.9682326 4.076752 2.523883 1.4134237 1.161792 1.1999457 0.73159766 6.7276483 -1.3705955 2.1166496 2.290754 -2.53331 5.420873 2.9972672 -0.6000872 -0.68906367 -0.69613814 -0.3266936 4.6134624 -5.08614 -5.578833 0.96591735 -6.888571 -2.936901 1.8176823 -0.67743474 0.020106044 -1.1854451 4.088118 5.095637 0.72462916 -3.9678411 2.1781209 5.910864 0.6835691 0.3146843 -2.3224764 -2.1613197 -0.78942347 -2.755564 -1.6962733 0.713186 -3.2420235 -3.5143092 3.998203 0.8331882 -4.859625 -1.2519197 3.2898607 3.8789456 5.5498304 0.64789647 -2.0578635 0.68149304 2.6165466 -6.4426184 0.7986311 -3.660724 -2.8645172 -2.9599874 -5.495104 -0.5456257 -5.9504704 -0.27810854 -2.3293102 -0.2636344 4.162594 4.15256 -0.2438234 -5.1959014 2.4669828 7.304449 10.09735 -6.19768 -0.108563796 0.17366879 0.46130905 -3.5870056 -11.372634 -4.597513 -6.312007 4.8085766 4.8179426 -4.389918 3.715214 -2.9572692 3.9956586 0.18012619 2.4903164 -0.119788915 11.490863 -3.3691404 2.351109 -9.832472 0.8616954 -1.7557236 2.0727334 7.159281	Benzquinamide is a monocarboxylic acid amide. It has a role as an antiemetic, a sedative, a H1-receptor antagonist, a muscarinic antagonist and an antipsychotic agent.
72193791	10.912973 21.65099 8.2387905 -15.916239 10.30423 -27.147415 -6.3434896 23.409725 -1.2373034 16.25366 21.634298 -23.06426 -0.80092984 1.9755139 2.640861 -15.626552 1.0462829 7.066379 -38.68681 8.667366 -27.170235 -20.941957 -17.29924 -32.391796 -18.23725 18.717785 4.060888 25.312284 -15.188442 -19.480934 0.4662808 -8.149257 1.9728392 21.172354 24.946695 14.334658 -3.9423223 36.66853 -3.634465 14.328332 -16.644018 -13.545451 -4.042096 -9.731727 -28.57617 0.2226868 3.8917894 3.5214174 -4.5799394 14.567118 29.93567 3.4859567 20.24615 16.952425 23.768894 -15.774114 5.1233025 -4.620314 -7.374429 -14.621777 2.8195214 -24.95903 8.968405 27.521114 7.0758424 -0.6867087 4.793804 -0.27337146 8.412798 -1.1147763 -0.82865787 2.848267 -22.832949 15.423322 -4.157704 2.5824244 -17.122646 13.262822 6.7619867 6.224844 -16.803007 -13.176564 -0.6152711 15.200513 4.97995 -2.0588117 17.201982 12.095728 29.281897 -15.46734 -0.28744388 9.205601 13.51948 0.53398645 -6.269698 -1.9214572 16.368929 -2.154623 13.003177 14.988993 16.21609 15.420119 -15.70286 -1.0589545 -14.76983 4.496649 4.494958 0.46325696 13.392021 32.447845 -23.185701 5.2244573 -20.364304 -3.8608346 17.024244 -1.2224408 -3.5987947 3.645482 21.23245 24.46106 33.56436 2.560031 -34.35051 -1.2829859 15.551152 -40.117607 34.41047 27.146566 1.5087091 26.716944 26.836182 -10.712923 -20.013569 22.108316 30.783937 -1.5995641 15.409375 3.7473052 40.495686 12.023094 -9.670113 -3.9277728 4.8670545 21.801546 39.16116 -39.334526 -11.270627 39.40381 -31.222843 4.344826 19.38757 1.2913625 -28.236712 4.7412376 -13.622732 10.050691 24.25343 32.628925 39.052006 -9.554659 -23.633547 5.270857 -27.562494 -19.809063 19.033836 -8.897188 31.479454 23.643333 -22.553083 8.610919 12.053416 21.963934 7.9115543 -6.550685 -1.6052829 -8.175576 38.79002 14.526026 -15.741281 -22.869337 3.2086742 1.665283 -11.653525 -1.8426595 20.20495 6.582912 -5.160437 -2.324742 10.63564 11.921163 16.386564 27.92 -3.344678 -3.1595328 -9.31736 6.0026245 1.6727211 6.03654 4.378475 0.43795717 -18.793926 -12.380473 15.05039 20.958866 4.8167853 -7.916306 3.8515754 -2.120724 12.229632 13.029338 -3.904164 1.2501987 7.5296993 -8.930073 -0.8115624 8.350695 -14.310617 5.5267763 23.539635 -5.1650395 -6.8957767 -1.3838879 -15.174648 11.91656 -39.01378 -7.7563896 -9.581147 -1.1187137 -7.896737 8.567155 -3.1748562 14.858991 -13.373608 -11.644715 1.784488 2.5916657 32.316105 -3.4234328 -5.738393 -0.9974781 6.09856 -5.679558 3.2151191 -10.226893 16.325834 4.4394355 7.9073057 -9.838175 -8.105355 8.782966 20.226496 4.96895 4.158444 2.586387 -1.1339118 4.5805306 11.262622 -28.989243 -14.373622 -10.4395275 0.39521515 -14.82173 -2.7093298 -9.14727 14.231004 -5.0668674 5.197669 -6.5981774 19.179913 -9.619736 -8.076315 0.84685653 15.906757 2.5778887 20.733717 18.758442 -6.52016 -19.100073 10.387939 -2.8967805 -3.9666574 -9.96258 -13.456807 -4.1526423 23.722775 -2.8906074 1.8425316 -7.522691 15.125658 2.8759077 26.660822 4.3605313 20.435812 -4.678296 9.023454 -24.996092 5.6430206 7.877709 11.519941 14.338719	Triacontanoyl-CoA(4-) is a saturated fatty acyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of triacontanoyl-CoA (melissoyl-CoA); major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a 3-substituted propionyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a triacontanoyl-CoA.
70697725	0.90919477 12.112854 -0.69370633 -6.040884 -4.6898437 -24.967695 -3.5366597 1.3677881 9.921819 11.14585 10.886624 -15.233562 -8.268882 19.71986 9.204862 -2.9910057 17.233002 -10.613695 -36.547382 17.509207 -10.792091 -28.111845 -14.708116 -7.4787307 -14.98798 5.0407267 1.7206639 22.272366 -0.5093887 -15.517135 4.241005 -3.254785 2.0960462 17.272207 23.848082 2.4403586 -6.4788337 14.974404 -3.2089858 1.608686 -15.874819 11.439421 8.642165 -6.9508853 -7.1292744 -5.414811 2.2565467 4.664745 -2.0108051 26.259304 15.983364 -8.660137 13.771253 4.2641325 16.959303 7.68114 -6.411564 12.78618 -7.015029 -3.175133 9.32365 -13.51918 -1.055201 20.00842 -12.459607 -2.3328948 9.463791 9.176389 2.120264 -8.532509 -3.8618922 7.7216644 -20.538174 3.2867157 1.0616087 -10.869827 -21.817802 21.369383 6.0164714 13.689044 -14.160818 -9.947459 -5.054453 10.97479 7.578514 -9.5244255 8.887383 -3.5351977 21.829151 -6.3693852 -0.8823048 -3.4003549 -3.198338 8.72003 -2.3501222 2.9721644 9.594494 5.601415 -7.8612227 -7.775316 10.664894 -12.818182 -20.086716 -1.8987511 14.138285 8.161282 -7.3775735 -12.940454 -1.9689966 13.664836 -15.02062 5.9702086 -0.55164653 -2.1364758 21.620844 -14.361867 0.8916998 5.097232 15.251208 16.657387 11.408936 5.515662 -14.656222 -6.6705747 17.725092 -32.259655 27.174889 13.791129 -15.246062 13.534506 6.4634185 5.0019994 -24.711851 19.460415 29.63668 9.469679 3.1753 -2.1273413 25.862627 21.890549 -13.013748 -0.9801466 0.17953444 8.778435 29.462297 -20.027386 -12.920547 20.106163 -18.595518 2.4568484 6.544475 0.817587 -22.86771 8.56628 4.9827733 5.3843646 24.917181 14.72678 25.383114 -13.566988 -24.58643 2.375028 -12.70414 -5.551203 -1.0003328 -4.2675366 39.20678 14.3697405 -20.389938 -6.695511 8.7737875 18.631023 10.298824 1.3238149 -5.049837 -5.991992 15.4231825 20.565311 -8.950544 -4.414946 -7.6431103 4.0483565 -19.503458 -0.40610388 8.340885 -2.9197462 -8.529702 -3.7794893 7.421457 3.532783 15.804853 9.201776 6.296359 -1.5946696 2.4524806 4.883091 9.790474 -0.7819283 3.2258987 3.8381965 0.9395448 -3.946915 10.725916 21.855686 6.669091 1.8079965 4.7634444 0.06934483 7.1896796 13.504257 2.5891016 -0.8300887 -11.431555 -9.555632 -0.26402265 10.48564 -4.4911633 0.76626855 7.3819547 -5.200667 3.846281 -7.7991686 -9.929747 8.974924 -11.4838705 -14.787904 -10.667151 6.102256 3.413451 10.373662 2.9547956 11.039092 3.506588 -5.4568424 -1.1914985 4.144301 13.025054 -2.2148318 -14.995338 -15.922051 -6.3062763 0.5101383 -4.792492 -0.42224246 2.543191 -2.7533603 1.2435708 -2.963851 -8.898156 -6.3408046 6.562957 8.641419 -8.056172 6.5095987 2.6385434 15.907746 6.73591 -19.29436 -1.7551672 2.307528 -14.189734 -6.793705 -6.6768117 -2.0690706 -4.0594797 -6.232013 8.644144 5.8444877 14.230324 -4.45111 2.4337697 -4.7361693 -0.366852 13.229926 23.24552 6.7599354 -1.3334253 -2.0103908 5.8096414 0.7858591 -14.585478 -9.251258 -0.53175116 6.4143043 11.887065 -14.250122 -10.736717 -3.3361304 20.270525 4.811246 11.892116 -8.632281 30.604017 -1.795567 -1.8395958 -28.925919 -0.24881144 -7.014751 9.376055 12.575683	Brasilicardin A is a diterpenoid antibiotic isolated from the culture broth of Nocardia brasiliensis IFM0406. It exhibits antitumour and strong immunosuppressive activity. It has a role as an antimicrobial agent, an antineoplastic agent, an immunosuppressive agent and a bacterial metabolite. It is a diterpenoid, a carbotricyclic compound, a benzoate ester, a N-acetyl-D-glucosaminide, a member of phenols and a non-proteinogenic alpha-amino acid.
135563778	4.251168 24.412195 -1.2443372 -3.6748002 -0.5882449 -21.450006 -10.633167 11.971454 9.712728 7.5015173 15.019613 -20.159397 -3.025638 22.744413 7.7631097 -4.4892073 5.346747 -0.087945014 -33.501373 12.040538 -15.944352 -14.385227 -14.920951 -8.180348 -14.196144 4.511569 -3.3531659 15.007308 -5.060355 -19.230745 0.49246335 -2.5567877 3.7890584 14.072339 17.416805 7.834907 0.9849775 13.279711 -2.0785205 -3.0197546 -9.836709 3.2853353 -0.52418375 -12.091444 -10.867186 1.3551888 8.920491 1.977157 -0.40730965 6.720245 19.008085 -6.185037 10.219409 9.625193 10.504007 -4.4833875 -1.2200062 -5.4539313 -10.792954 -8.256697 1.760596 -8.162723 4.735214 9.13083 -7.885475 -2.6511395 5.2833233 6.467966 0.4958728 0.751649 3.1351318 6.6755037 -13.585628 -0.23588902 -3.079888 -0.27989507 -15.927546 14.124635 11.535027 13.538382 -0.5352677 -11.459242 4.9879203 9.971248 -1.6314231 -2.676637 14.736342 6.1155977 16.172226 -11.987871 -5.419824 -6.094633 3.8017116 -2.234152 -4.8413615 8.7647 10.055063 0.34539372 -2.3067384 -0.003280323 3.78558 -3.150385 -16.587194 -1.771071 7.418083 -5.257079 5.220723 -3.6437123 2.21416 15.107311 -11.115279 -5.529025 -8.536753 -6.3697352 21.078102 -1.5052524 -1.2315043 -1.0837629 14.542324 12.51439 15.429481 -1.4757085 -29.37903 -2.0464294 14.698122 -21.422089 27.929499 14.296809 -1.7417792 16.676464 8.960798 1.9592642 -19.563408 11.868469 29.807535 3.0376976 8.768612 -1.0125886 22.396189 18.93649 -2.2900019 -5.4901705 0.5870529 11.186115 26.824558 -14.139212 -6.7527833 23.674572 -16.948332 2.045708 15.332244 2.0633917 -32.933643 -0.69780046 -2.4070072 3.2251024 19.496931 17.135311 14.221399 -12.000511 -6.6952343 0.85389566 -23.225613 -6.4873886 8.2237625 -12.831663 30.466103 8.671674 -10.750237 -1.0568539 3.7957683 5.687389 15.91822 -10.979028 0.9457899 -4.2852397 17.130081 9.617012 5.6707525 3.205658 -3.092377 -0.42083472 -8.361529 -6.6108265 10.947897 -5.04278 -4.782543 4.2601986 2.8310966 -2.529544 18.472944 9.54681 0.06818417 -4.133718 -6.3207583 3.895477 1.6943738 -7.255221 -3.5322669 -3.1031382 -1.3384526 -8.95293 9.440467 13.805179 8.156821 6.583605 0.38262287 -11.804705 12.551658 10.869263 6.0105085 8.2144165 1.5300672 9.90254 0.41084695 8.841472 0.92779815 11.392435 7.1468043 -4.639025 1.2666308 -23.208637 -7.933447 1.5716982 -17.636934 -12.654238 1.0028784 -8.316651 2.786436 -6.55338 2.7820883 17.198748 2.4458957 -4.1391134 0.6543039 -3.5232916 12.681322 0.31412077 -3.0989168 -7.4418874 4.873089 -12.82385 -8.623982 -3.1999152 9.438653 -3.2182264 3.4292176 -2.4047956 -3.590744 -0.8524877 12.72907 11.415506 7.751349 2.6363657 -0.46415746 8.184613 1.295969 -16.732162 -6.1812077 -6.588285 0.070767164 -6.40871 -5.5813026 4.7664285 -3.3600097 -3.0653472 2.5548043 0.8584922 3.980755 -0.89529777 3.5417638 4.223411 1.918695 1.8769357 25.468267 4.5191846 6.836801 -6.4211545 0.48525187 1.1118597 -0.0730291 -11.283228 -7.192331 5.2486725 16.110836 -12.95461 -4.877275 -3.5246398 10.634389 -2.9468534 7.1175666 -0.7639166 20.77627 -14.566849 4.2366066 -13.573782 -4.703861 3.8135645 2.9706416 7.511926	FADH2-C4alpha-hydroperoxide(2-) is a FADH2 analogue obtained by hydroperoxidation at the C4alpha-position; major species at pH 7.3. It is a flavin adenine dinucleotide and a hydroperoxide. It derives from a FADH2(2-).
136273282	20.11775 56.967793 -8.872982 1.453671 14.521523 -63.753445 -17.223475 40.553165 36.190434 22.992893 28.617228 -43.778133 -8.952628 59.684772 10.555905 -7.5102024 20.87438 0.37862304 -91.97842 42.08955 -33.400623 -36.572975 -53.10899 -18.16848 -39.43106 0.7809408 -11.194422 39.81322 -3.4895363 -35.621845 4.711927 10.660487 14.707581 27.069042 54.14455 4.2784266 8.643188 30.441639 1.0099543 -26.651533 -22.111624 22.185558 -4.1774106 -15.648804 -35.552647 -1.9171286 15.977429 1.9538003 5.9710064 15.838333 40.52263 -20.623955 20.263203 25.084946 30.379976 -18.793074 -10.690059 -17.58649 -34.11959 -21.655993 9.609967 -11.1570215 18.24 35.26882 -24.022648 -3.3723774 3.2439594 18.184906 13.98312 2.2163305 3.1606243 10.871386 -44.965714 14.14719 -2.4674108 5.540794 -46.35899 43.123413 19.751299 21.443623 -14.698955 -32.182373 12.822953 19.750431 -14.405331 -4.547587 41.88849 11.679677 35.615692 -36.872467 -12.699024 -11.403614 12.980754 -0.00075081736 -21.55105 3.293288 29.846195 -13.582794 4.5708904 -9.421643 8.714996 2.8685598 -47.80386 -5.2259197 25.44963 -4.099717 19.873861 -14.148483 6.694532 44.873062 -33.52323 -8.495308 -9.706417 -9.59335 55.068146 -15.237017 0.8022216 -0.9151533 45.048016 26.463644 41.525562 -6.9222817 -78.95524 -6.0062957 39.32797 -46.575184 73.93107 28.554855 -9.78264 43.364708 21.58411 12.122767 -56.13704 49.28351 82.376945 7.1014085 36.1974 1.9869508 44.43471 54.953 10.856531 -12.557388 7.7651815 30.280666 69.23863 -18.106451 -19.489985 70.676994 -53.10574 9.632653 48.36616 6.363745 -77.380905 -7.2557564 -15.454127 19.246702 60.076733 45.202114 41.754208 -31.669836 -28.527811 -11.656076 -74.297485 -12.516188 7.909238 -38.83323 92.30116 26.466406 -29.090204 -14.182431 18.757282 0.029700652 44.004196 -24.505497 8.12957 -11.589547 42.802017 10.5375185 24.74575 25.39728 -8.511282 1.682497 -6.916424 -14.101036 39.70839 -13.020186 1.1278087 -17.176275 4.3018956 -22.398726 46.0483 7.6899943 2.462027 -8.981172 -18.271366 26.764727 -5.246838 -22.52122 -16.476353 0.1261281 -2.9551253 -28.612007 27.509651 33.485054 28.666193 19.471172 7.616852 -30.426018 27.26963 30.579649 18.712257 17.35893 -8.999824 32.22863 -2.3588676 33.567806 11.703684 25.050734 7.088193 -19.017757 -12.84437 -67.26062 -19.704208 10.453326 -32.048138 -37.796932 -17.861994 -21.529161 16.173626 -22.41803 3.0560484 27.498253 2.1624887 6.348196 -15.621605 4.701294 41.047375 -3.9368796 -4.4713335 -18.302101 8.720452 -31.113398 -22.069489 -2.292007 19.915365 -9.480371 8.341977 -20.293484 -2.8112156 -10.064178 26.451275 22.437922 15.565164 0.7990457 2.3774502 36.298336 -5.055418 -61.672184 -18.200943 -8.976903 -18.308401 -10.824846 -16.016361 14.0051565 -0.2939659 -17.266563 8.643039 3.019148 1.7791303 3.106896 7.185625 23.152615 23.102886 -21.036436 59.77119 14.399321 17.27195 -35.981625 -2.8710945 7.1834025 15.5576515 -35.43642 -13.722542 5.563874 13.429719 -46.1788 -5.92019 -24.31012 14.547728 -17.762926 2.3942711 -22.530706 50.244785 -18.183903 3.8920157 -33.2569 -15.410305 8.9741535 -0.7279742 17.864061	Poly[d(TCC)].poly[d(GGA)] is a double-stranded DNA polynucleotide comprising in one strand a repeating sequence of one thymidine residue and and two deoxycytidine residues, with in a complementary strand a repeating sequence of two deoxyguanosine residues and one deoxyadenosine residue, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(TCC)] and a poly[d(GGA)].
65217	-0.9837762 6.7211566 -3.213807 -3.5881352 1.8779081 -8.900457 -10.465764 4.0304017 -3.6583245 2.545019 8.160385 -9.481859 -0.01660753 10.598713 6.40485 -4.2621946 4.9555745 1.4652821 -12.781911 5.11611 -4.4811893 -2.873227 1.0754787 -6.2534757 2.2349093 -1.6640294 -4.2326937 6.830009 -3.037809 -6.7500134 -1.2981001 -0.9881332 4.398293 4.473805 -0.08494642 5.0983334 0.7739209 4.311998 2.9721828 -1.029647 -2.4611716 3.1221364 0.02822557 -7.7398 0.38435754 -2.6666815 9.638152 -5.2965183 -0.45214474 4.9797187 8.108921 -1.1138301 3.9156172 5.1543083 -2.6623013 0.1827248 -5.771529 -8.0753 -6.0774474 -0.7154807 -1.3111252 -1.502554 -2.1396658 1.2042063 -2.497103 2.6700287 0.027567498 3.191412 -2.7870405 6.266581 2.1844344 0.7685437 -2.6325414 0.41803646 -2.7383397 -2.669342 -8.054053 10.799081 10.39171 11.889876 1.9493513 -5.9154205 0.4316489 2.1143444 -0.85870814 -1.5467132 -0.30607742 -2.695788 9.7400055 -2.5318632 -1.925021 -8.321917 -1.9806852 0.84042495 2.1150131 0.7627523 1.3487686 -1.1177325 -6.3867393 -0.018020198 -3.7890248 -7.0162864 -6.6242914 -2.6227994 5.6555166 1.6537391 2.1030157 -7.016501 3.3778977 0.26864576 -4.76989 -3.2663913 -4.7812304 -1.0122914 10.070599 -2.955766 3.9746482 -0.46169445 1.8411084 7.6592307 4.8166194 -2.5699446 -6.31028 -2.5038512 10.179901 -7.027602 6.6554723 5.9960394 -1.1962544 2.1666224 5.67411 1.1011785 -8.711942 3.5319612 9.042525 5.365118 -3.9035406 -6.3872857 1.1978445 8.462409 -3.5052032 -2.162777 -1.5773697 3.6287906 12.151576 -5.9862995 -2.240468 2.1973202 -8.641946 1.6074034 12.49243 -6.2092204 -14.767963 3.2008653 -4.132949 0.653522 5.210961 0.2697748 0.28899896 -10.215257 -0.2948424 -1.7203293 -4.193064 -2.7741406 10.838028 -4.2922378 13.333279 6.3747106 -4.4017363 -4.0705676 0.9061222 -0.028171062 7.556524 -0.8506748 4.736752 -2.5412078 6.6685195 -0.5489338 -4.80411 1.1699755 8.241452 -2.006236 -7.401945 -5.1501513 4.2949386 0.2238535 -11.086998 5.2766933 -2.8062612e-05 0.06422861 8.533783 -2.509625 -0.99190193 -0.84427893 -9.168267 -4.90551 5.2431736 -1.2395589 -1.9480711 -1.8627948 0.36077088 -11.825668 1.3472154 4.079716 0.2015654 1.7967327 1.0335245 -2.501479 8.596648 3.636381 -4.135739 11.114121 2.492998 2.3573112 6.428197 2.988133 -1.709455 6.3897347 -1.0759767 -3.9269817 3.147483 -12.603717 -8.116011 -4.769558 -8.434365 0.45733458 9.783895 -5.3402834 4.747253 -6.063287 5.136258 14.136309 3.0326014 -3.0809832 -3.8207006 0.98762375 -1.9113313 1.1970272 2.1638455 -1.6449506 1.7363853 -8.110463 -6.535417 1.6477137 -2.3959227 -5.612691 7.0804534 0.23295352 -5.8772545 2.277132 2.2311008 7.189905 7.1710215 -1.6348801 -3.9003122 0.9675696 3.8867066 -4.584485 1.9699298 -11.692989 0.39732027 -4.198335 -6.90562 6.1771116 -7.0775604 -1.7816864 -3.387141 1.4700383 1.1134229 7.316577 3.8108783 -2.3920114 2.5630233 12.63212 13.3326845 -5.7331405 5.353353 6.287671 0.8552689 -0.79388714 -10.053243 -10.726199 -5.433171 10.23349 5.1162295 -4.1811495 6.718848 -1.6403689 6.0075026 -1.0756702 2.7180316 1.5624284 7.9605346 -4.700614 3.7841709 -5.1427803 2.2294154 0.2724889 0.8777207 6.4304376	Rhodamine 123 is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a rhodamine 123(1+).
134160313	-2.3724 18.730532 11.7313175 1.1416025 3.7770848 -47.354927 3.9475772 -0.061802752 30.172825 8.436478 -2.272671 -12.146259 -22.237623 18.344671 12.839017 -7.7062144 11.483386 -17.64428 -58.161636 27.132256 -12.859152 -32.95108 -26.391594 -12.353001 -24.21752 6.2355123 3.3619516 13.91491 3.2575414 -13.240308 4.451904 -2.458677 7.570962 19.79042 41.234795 -1.5155815 -11.182435 24.483578 4.5081406 -1.6596957 -28.054234 8.800291 -4.656764 3.711326 -6.0096655 0.45809263 -1.928491 14.164228 -1.3631008 48.057365 15.770432 -7.3928947 22.21433 1.650197 35.237267 1.2652802 -9.195192 19.766682 -9.164229 -3.7125003 7.9550695 -17.61789 -0.9342936 14.209788 -11.439381 -2.7041748 8.14272 9.362707 -1.5454314 -19.37536 1.6517404 10.856546 -18.938143 13.351694 2.7118406 -13.6911545 -37.680164 28.741732 -5.7300344 5.723665 -18.750216 -15.959526 -10.109893 4.819712 11.135543 -2.9437714 22.339962 7.3642535 17.114773 -10.489492 -2.1890388 -1.7921761 -0.24477483 4.4436975 -2.8811536 -14.179798 20.11643 6.7319975 1.0400493 -7.909736 20.956364 -0.87484425 -31.238504 -0.4592647 21.646627 12.108698 1.7732741 3.0883534 4.911983 9.759701 -14.643653 15.371284 11.337647 -6.254496 34.95481 -20.861181 -12.543854 8.486251 25.841076 17.258385 24.175411 7.8101807 -29.463457 -8.576636 13.414108 -48.814495 35.73442 17.316916 -28.3593 18.095314 -0.9226438 6.8465824 -24.614147 36.103558 51.07407 12.669194 15.099175 -5.6560626 30.88499 31.399544 -19.897259 0.978133 9.555645 8.786013 52.741558 -15.365864 -18.676064 37.551563 -29.346441 6.527147 23.906202 9.573063 -20.864008 6.8386636 -2.9361558 18.432606 40.949883 24.182035 44.70458 -9.390438 -41.106014 2.7881024 -19.04843 -1.361975 14.871679 -5.3962502 67.62489 16.776024 -21.524511 0.2008723 18.95157 24.807981 18.778347 -8.938413 -7.4732304 3.5827925 29.27349 25.539331 -5.589225 -2.2405481 -25.993086 6.8977833 -23.52188 -1.0824603 4.442291 -8.33892 9.2694235 -21.192133 6.638905 -4.4629 14.565415 12.373775 4.1275225 16.814512 2.4189317 18.546764 2.0246289 1.6174991 4.595048 5.359688 1.7244598 -3.2604241 12.946545 30.938614 14.585045 -3.7573328 -8.967432 0.07230419 -3.3242688 19.666477 5.209823 -7.1873646 -20.371313 -11.216445 -14.081237 19.90564 -4.079383 0.8870346 12.000085 -16.925817 -6.815365 -5.107531 0.67227185 21.498941 -9.232384 -23.597872 -24.208435 4.295955 13.291805 9.162813 1.377672 6.1462526 9.678011 3.9589853 -6.4216723 2.5878708 29.775923 -1.0779904 -32.876423 -14.849215 -8.9212055 -6.7274013 -1.6879909 -3.7442822 21.307537 6.3315835 3.4594915 -18.730783 -4.63205 -4.3200283 6.4367266 8.16987 -14.777109 11.913707 17.286406 22.186525 -1.1980593 -36.528687 -18.182262 8.062383 -18.650229 -14.277401 7.3238034 -2.1280332 5.6061225 -12.4928 17.356007 10.392081 19.958782 -2.85087 1.8777999 3.5083454 2.1187234 -0.69408566 37.048885 35.454243 -1.4570081 -16.817528 16.990301 14.983574 4.871784 -9.913211 2.468618 -0.3901671 22.82223 -20.656723 -14.335287 -11.746558 28.875923 8.117078 7.9885416 -11.786863 40.987946 -1.8183105 13.289121 -30.84563 -5.7601733 -9.362245 17.19731 9.812363	Beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-D-Araf is a branched heptasaccharide derivative comprising one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.
135957091	-1.442014 9.92052 -3.5512705 5.740076 -2.5113316 -9.637063 2.2370653 5.999537 2.9893427 3.9403558 5.41995 -10.739443 0.21607253 6.448126 -2.1811845 -5.899307 -2.574402 0.49023333 -17.1087 8.903139 -12.072189 -7.316021 -10.877033 -4.147304 -8.995878 3.7448533 -3.7201335 -0.992329 -1.1316665 -8.781464 -1.9569154 -3.765286 6.0177517 11.96533 11.160349 4.125414 -1.294289 3.7585452 2.0803633 -0.9467651 -0.3188638 2.156954 -8.832489 -5.3099494 -8.054581 2.3698468 2.070179 3.7223635 -3.6363125 0.89332074 10.454568 -4.779512 3.4408636 8.411559 7.9115314 -3.4360132 0.41051516 -4.7321215 -6.5758777 -3.0712652 3.0485792 0.67326343 3.8758676 7.04109 -5.31695 3.5561457 4.552978 9.857874 -0.29494905 -2.01681 2.16085 5.7791023 -15.181704 -5.3097982 -0.597841 -2.8152747 -10.372472 7.0155053 7.5980616 7.2637596 -0.5698923 -10.588567 0.5979627 8.214001 -0.5734462 -0.81969666 9.727296 6.0244794 5.303816 -3.3530657 -2.2807133 -1.0163447 2.6593971 1.3504592 -9.129912 7.1449895 10.733957 -5.4057775 1.5190241 -0.8654387 5.2045097 0.14728093 -10.928416 -0.8497914 5.1936474 -4.396328 7.9219294 1.2724286 0.2875826 9.317031 -5.898663 -3.7624738 -7.249625 -3.0944226 9.418075 2.4708538 3.054348 -5.3732305 8.262922 7.062887 8.746012 -4.236212 -20.077572 -4.5063987 8.008157 -8.70063 17.06405 5.0428405 1.1396059 12.116293 9.7131405 -3.5064166 -12.768566 7.7616296 18.83409 -0.6284739 10.180744 -0.8056083 13.594979 8.758309 0.8132001 -3.2249126 3.287031 9.9320545 15.945415 -1.9056427 -5.2362337 14.740013 -7.3768473 1.2090256 6.867987 1.7521055 -24.480993 -1.8854321 -2.084632 -0.071609765 18.668371 6.3627744 6.886859 -8.88067 -2.478985 1.1544741 -15.973998 -1.3433899 6.887 -10.078283 15.908698 9.313892 -8.716444 -2.523324 0.94477105 2.0992143 7.744445 -7.017889 2.619303 -2.928519 14.798255 6.212539 7.018775 3.4615538 -3.0064735 -0.8327718 -3.4003947 -6.1948204 8.381993 -7.436831 -3.691961 1.8112731 9.505471 -5.030768 12.068606 11.285384 1.6002065 -2.2712684 -6.640374 6.4967837 6.5911016 -1.0993367 -2.6800058 -1.9312114 -4.570344 -9.486205 9.458871 11.753572 4.8445415 3.0759125 3.3289459 -8.033518 5.3907256 5.4096913 2.4199646 9.170958 5.192889 4.3372455 9.321367 4.9891667 1.2148206 5.1388254 3.9695706 0.1224079 -1.0306476 -16.933533 -3.968745 2.9611187 -16.08285 -9.701482 -3.2733192 -8.234761 -0.52894723 -2.5787227 -1.9205059 9.929802 -0.76595426 -0.96319735 2.3762753 -0.2018616 9.747123 -2.921365 2.116289 -2.381124 6.0512776 -8.561513 -3.923949 -2.7007082 1.4011861 -6.5630527 3.9761264 -3.1825085 -0.83725536 -0.11588109 10.630576 3.4458385 1.6099062 9.142839 1.5709676 8.175638 3.655059 -14.049338 -2.4949927 -1.8615866 -1.9819585 -5.167083 -7.2097154 0.86795545 -1.9954954 -2.0589218 4.914562 0.6939176 7.6550183 -0.00233984 -0.60789484 6.5920634 6.549923 -1.3053114 8.071742 0.87294203 7.4064965 -2.2749279 1.8563328 -3.5749547 -0.150687 -8.605008 -6.4710207 1.9656131 12.045688 -9.333729 -3.556004 0.76542383 5.113574 -1.7398622 5.6695366 -6.799061 11.139323 -6.989194 2.2261093 -6.5328465 -1.2266272 2.1106775 2.6670616 3.6171088	L-cysteinyl sulfurated eukaryotic molybdenum cofactor(2-) is moCo in eukaryotic sulfite oxidase. It is a molybdopterin cofactor and a Mo-molybdopterin cofactor. It derives from a sulfurated eukaryotic molybdenum cofactor(2-).
132282494	7.483222 23.323929 5.6393375 -11.241568 9.05572 -31.364908 -3.7945576 19.42438 6.1682844 16.0897 16.441875 -19.57439 -4.111875 9.176544 5.599953 -9.277679 8.032883 2.1006951 -46.098827 16.31553 -25.007116 -25.24307 -22.050266 -27.174223 -20.78879 14.535021 4.27737 26.080656 -10.556438 -17.534655 1.7566013 -3.304493 4.455505 21.756773 29.036592 11.515131 -2.2403264 33.214775 -3.0024996 7.2167044 -18.400671 -5.3081055 -4.5744753 -8.22064 -26.406326 -1.6813505 4.925879 3.6191328 -2.2050593 20.569242 26.292881 -0.020317972 19.008896 13.596179 25.670393 -10.379478 2.3853393 1.4247075 -7.802257 -14.819988 3.3326335 -21.509874 11.487695 28.43392 -1.0141373 -2.477373 4.957528 2.4804502 7.585625 -0.8115046 -0.27227938 7.2893143 -26.607767 16.655672 -1.1340246 1.0738617 -22.679848 17.50119 6.0121574 8.512716 -17.95883 -13.111593 -0.61277974 14.413343 5.2912483 -4.223985 17.404762 8.512235 27.688854 -16.418781 -2.971684 3.9228282 12.468283 2.7301176 -6.2911053 -3.428918 17.183397 -3.4871197 10.986804 8.161561 17.165821 12.392871 -18.34519 -2.8072476 -3.861845 4.3704376 2.1030805 0.5198575 10.435508 31.19662 -23.668566 2.7896929 -15.100773 -3.3634892 19.94266 -7.3829947 -4.534597 5.6992145 20.429949 22.28052 27.87851 3.377749 -35.0386 -2.1837668 15.510065 -39.01551 37.362007 23.385693 -7.1718426 26.81475 21.199308 -4.763769 -24.601118 26.763546 37.419147 -0.10624246 14.230064 2.8730764 39.485027 19.64632 -9.6203575 -3.8934057 5.2913375 21.050636 40.588127 -34.65763 -14.577112 40.3412 -34.367744 6.0834594 22.364618 2.0661943 -29.492317 6.647753 -13.886863 11.432604 30.042274 31.689665 39.966766 -14.009036 -26.740145 2.424584 -29.947838 -14.887618 14.794363 -9.489119 41.486095 22.466022 -21.736595 3.2301223 12.786208 20.989397 12.328881 -7.206942 -1.3037736 -7.4996305 38.352787 15.998229 -13.6328535 -14.041541 -0.09358403 -1.0968544 -13.420617 -0.62079746 21.516754 4.7995815 -2.6909513 -6.9363785 7.566022 5.476435 19.706753 23.053892 1.3031794 -4.6473384 -5.220967 11.175901 2.5592608 2.9951277 2.9987557 0.71911407 -13.801688 -11.105194 17.47082 22.541113 6.5588284 -4.4662423 1.6543201 -3.606968 10.150402 15.1736145 2.2947881 2.6207385 1.4241484 -6.1907883 -0.2760152 14.318053 -11.66495 7.5468273 19.25852 -6.197536 -6.7449493 -5.2554264 -11.9924135 13.6669235 -31.710056 -11.4607525 -13.02343 2.4923396 -1.9360256 5.0013204 -0.4566437 13.893206 -10.688964 -7.6424036 -2.5692458 2.92411 30.376747 -2.505672 -10.092616 -5.968028 3.8657942 -3.8354976 0.3261373 -6.840078 17.069597 1.6867508 4.504484 -12.918945 -6.776215 2.7672772 19.870295 7.401835 2.7114809 4.390982 0.17293286 8.62193 9.270018 -31.796242 -13.168794 -5.0230565 -6.2209873 -14.865043 -4.617579 -6.210542 11.484428 -6.610012 10.693625 -3.3141627 16.989595 -9.066402 -5.6294756 3.2338254 14.256848 -1.8177161 26.17666 18.493572 -7.8458433 -20.111769 6.691615 -0.19773747 -2.1857035 -10.013324 -9.37603 -2.0795434 20.111448 -10.917929 -1.5111028 -7.957819 17.914978 0.037756145 19.667522 -5.358441 24.70803 -5.25759 6.355393 -27.378307 2.934778 6.1760983 11.984064 13.120756	Oscr#36-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#36. It derives from an oscr#36. It is a conjugate acid of an oscr#36-CoA(4-).
70678718	-9.932984 24.125624 10.431313 -7.1067324 -6.988361 -59.40898 5.3970513 -2.459007 30.076662 13.920801 4.950493 -14.35219 -25.640072 12.890767 11.717975 -2.676429 17.891577 -24.556927 -68.74421 35.591057 -19.496426 -53.2416 -35.19352 -17.441452 -22.292028 8.758619 13.722342 22.372187 3.5520859 -23.614592 10.08109 -14.234379 4.582968 29.71385 46.945053 6.440936 -16.255081 32.53528 2.4326255 2.591748 -32.116135 17.1609 1.5332069 -0.27325416 -12.548012 -1.389188 -3.4017 22.896614 -10.831856 59.6182 26.95892 -8.40555 29.686298 10.0779705 41.711617 4.6354017 -6.590019 37.279186 -10.157811 -8.651704 19.421421 -24.35154 8.251156 26.488928 -22.5496 -0.94803166 21.75676 10.401378 0.12456904 -19.331945 2.3682065 14.511417 -38.50935 9.00841 -1.562762 -16.3012 -48.63896 31.391956 3.0893621 12.0196 -34.564766 -24.410652 -15.128538 12.313583 20.99493 -14.758759 24.578943 9.827978 29.67913 -5.6050296 -3.2722697 -1.8544192 -1.4195385 16.652077 -7.0890045 -0.9392483 25.998354 5.0707135 -6.3016124 -13.061102 32.126713 -5.591959 -42.297325 -8.332192 25.406502 7.320324 -12.829232 5.511715 2.1719348 21.820747 -23.128277 11.976833 4.211989 -4.4595265 45.084663 -28.41557 -13.69522 20.463232 31.258507 24.219229 21.256933 12.041414 -33.43037 -11.568976 25.312653 -53.12704 47.5673 32.11995 -35.575684 25.753199 1.052129 19.955061 -48.563644 50.72842 64.829475 6.606696 9.254863 -8.732458 59.185318 39.644318 -22.066917 -3.727691 7.50537 17.906507 63.310566 -34.272003 -22.390036 49.266235 -33.33436 3.9433358 16.054028 16.28192 -34.839985 14.302688 7.8804817 14.138584 56.5767 32.769527 58.89727 -15.648881 -55.59059 -1.8399082 -28.886686 -3.0597987 13.095868 -9.837204 80.9464 22.157188 -37.793495 2.5646572 22.70538 33.500954 27.627544 -7.3175488 -12.677989 1.841602 51.889187 47.860058 -14.320547 -10.0883665 -28.818167 1.2897457 -33.70789 8.8717165 6.286359 -4.9149384 3.2148867 -16.851143 15.696866 0.5003729 25.241888 18.830397 12.027511 12.99154 6.445201 21.578506 14.893448 5.705421 9.966601 4.9289236 -0.6671596 -0.103677414 17.677622 39.61336 16.673515 -3.9270353 1.2383804 -1.8632798 1.4672192 21.72151 12.41246 -7.6848745 -20.05468 -8.324175 -8.752786 25.355366 -10.9326935 -3.2568848 18.789696 -12.647781 -2.6057158 3.9870048 -7.4293375 32.61739 -22.639269 -24.270124 -27.70234 18.562145 5.048995 21.423405 1.9245131 9.683357 3.1247225 0.46397164 -0.17272788 0.97817594 26.957304 0.16273992 -45.461884 -25.67989 -3.8392572 0.08846633 -2.7950053 -8.941821 26.401121 1.7241198 1.3776668 -18.169592 -12.151322 -4.694898 17.509249 11.133654 -16.798218 20.19471 14.5027485 20.210377 4.9786897 -38.981236 -15.307103 11.435042 -18.962507 -21.07629 6.215722 -3.5280964 5.994244 -10.094412 21.594364 16.796804 34.240734 -13.288323 5.419842 3.1176398 -1.0364363 5.6240807 45.53132 40.678112 -9.36685 -19.454575 17.96735 18.990593 -4.081884 -1.4778333 9.921313 4.064027 30.114437 -25.676476 -18.689697 -6.440645 35.948227 7.0972757 23.645224 -27.17689 57.46548 -11.508117 6.82998 -53.975044 -10.929845 -12.744762 27.875523 16.46614	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)]-D-GalNAc is a seven-membered branched galactosamine oligosaccharide that consists of a branched tetrasaccharide unit alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc, attached by a glycosidic linkage to position 6 of the GalNAc residue of the trisaccharide alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-D-GalNAc. It has a role as an epitope. It is a galactosamine oligosaccharide and a glucosamine oligosaccharide.
91666320	6.427133 5.1823845 0.34551352 -3.9015565 -5.8407617 -11.058129 -8.965696 -0.5647851 7.5875764 8.318813 6.6495647 -1.2761877 -1.4098607 7.67355 3.312422 -1.754549 12.171479 -2.0220275 -15.571878 4.673272 -1.04963 -14.796441 -11.767906 -0.7209472 -9.84826 -2.4971483 0.01320827 15.756741 0.9242116 -8.421178 3.6970232 -1.4117258 -2.0622382 6.5014358 13.964114 -3.55215 -0.96031564 9.742882 0.959857 -4.4759984 -6.133371 9.511461 11.314018 -5.8239737 -1.3882476 -7.4285264 -0.5972071 0.75748926 -0.5783879 9.005755 11.003701 -8.33975 8.180158 0.35446513 8.039652 5.502716 -5.734336 4.7185526 -4.288901 -0.19549681 7.8600197 -7.267761 -3.2131476 17.156826 -6.449797 0.6000631 5.9298463 2.3865979 6.911826 -3.1295938 -5.734907 4.0894804 -11.4190645 2.751239 2.0184226 -2.180959 -11.594119 13.271999 2.4432995 8.018059 -9.45261 -0.9389405 0.4541503 10.259682 1.4114463 -9.40281 6.538844 -4.1569805 15.243893 -5.6514006 2.4970176 0.7748035 -3.0654588 3.3406658 -6.5079985 0.83035576 4.793853 2.015229 -1.1083124 -6.7330737 3.9990747 -8.843558 -10.441125 -0.8647999 7.474693 6.3449955 -3.2616367 -14.632738 -5.1400833 11.00686 -5.598741 2.5324416 2.05981 -1.1809666 13.23535 -7.0645685 -1.0286452 3.2950115 10.249717 8.118386 2.1209555 2.292847 -2.838236 -2.4624684 9.037442 -20.42111 17.198484 7.00653 -3.309456 11.79062 3.6575491 5.1827497 -13.4440565 12.638344 16.952963 5.041421 3.7874155 4.5068326 12.611196 12.838435 -2.3754709 -1.3540212 -2.1672835 3.0000257 7.0239525 -11.114002 -6.1965375 8.946098 -9.055578 -2.357881 -1.9636691 2.3060763 -9.438714 2.9677215 4.9154005 0.25392956 8.961265 8.08753 13.409115 -6.548967 -15.698404 1.4244574 -4.82099 -7.2907357 -7.4472938 -2.4501617 19.603424 10.33738 -16.940897 -0.59363866 6.1825094 11.445386 1.6086562 6.1274233 -6.3062315 -3.7466283 3.5676718 11.222894 -3.2938313 0.013576075 -4.0109515 4.795474 -12.148556 0.057191 1.4852859 -0.2868591 -7.5202055 1.306864 2.3458893 1.9580003 8.280054 6.078933 1.4976345 -1.089695 7.092248 -1.5831556 9.58168 0.73572904 2.789454 7.719566 -0.5135257 0.20847625 1.8841598 12.858838 4.1576743 2.489527 8.195926 1.8541182 4.028157 8.214316 -0.10507583 -4.833357 -5.005556 -10.599218 -0.7266667 7.0446167 -0.05291918 -3.5518534 2.6478233 2.880107 2.8523479 -4.3987823 -5.542593 3.8325553 -2.6997654 -6.8553796 -6.8883705 3.6695445 3.571262 7.501402 4.224377 2.8860579 3.393284 -1.377438 0.7590815 5.939936 6.324804 0.56665874 -9.432568 -8.949574 -3.8439841 1.7779231 -7.400157 2.4223006 -3.0428903 -4.9269805 0.17377712 1.5294573 -7.6839504 -9.727987 3.272393 1.1138113 -3.6622546 0.99117464 2.357518 8.269267 1.6891524 -7.781289 0.47238848 2.748838 -7.174789 -0.29051396 -2.1256475 -2.0931926 -4.604967 -4.2829137 -3.0461667 -0.28593644 6.36074 -1.3366355 -0.77365863 -5.318139 0.4622287 7.9510527 11.18966 0.01022169 -2.1885138 -2.3688943 -2.9326305 -0.3959199 -10.013308 -4.348235 -0.50786054 4.5210147 0.6303474 -7.7435355 -7.843637 -5.59886 8.811678 4.665327 7.152584 -1.7754656 18.49156 1.191499 -2.2081032 -18.679123 2.395997 -4.370316 2.0740223 8.6662245	Caryoptin is a diterpenoid isolated from Caryopteris divaricata. It has a role as a plant metabolite. It is a furofuran, a diterpenoid, an acetate ester, a spiro-epoxide and a cyclic acetal.
3619	-0.47606194 8.845581 -0.26421633 -4.8882627 -3.43868 -10.889854 -5.801925 3.5474744 0.08443864 5.098732 7.5194206 -4.7916718 3.1249413 3.7838802 3.4387329 -2.8131354 2.8447165 0.06269154 -12.680387 3.7777572 -2.8883674 -4.081153 -1.8275727 -7.139144 -3.950021 -4.2129493 -1.7119254 11.929732 -2.7116165 -8.649637 -0.29836905 -4.2619395 -0.5117184 3.6368837 4.567454 3.1914506 1.2107729 5.4818654 2.3916757 -0.8352613 -3.3978286 8.886832 1.4113014 -9.262874 -4.521558 -3.3339078 6.248578 -0.6965466 -0.8739144 4.5958333 12.180207 -2.1160953 3.3168993 3.9201393 3.5154552 -4.3742285 -2.6966627 -5.0745935 -5.6732006 -1.8392749 -2.8551106 -2.3004777 1.0309739 7.7634645 -4.489023 5.3977985 2.8667395 -3.8390033 4.4929647 3.4720507 0.54954755 6.5737724 -8.008318 3.9435842 -4.9652805 0.3701125 -11.382687 9.105339 4.603164 7.6557465 -3.2043326 -3.3514779 -0.044624716 1.235778 -0.041399717 -2.404245 4.619944 1.6154639 12.747081 -3.7718112 -3.211751 -5.5412593 1.7202917 3.7881875 -1.892277 0.71244156 7.780808 -3.232254 -0.5184158 -0.57599425 2.2366264 -1.4999479 -6.3649426 -3.3319304 -3.5017872 -0.10048367 -0.16463251 -8.604195 0.49379075 7.3073597 -2.6467335 -5.0335765 -8.410588 -0.85998 7.9485927 -0.8817632 1.6306595 3.827668 2.0933144 5.467138 0.9781874 -0.38796878 -5.1659036 -1.5326757 5.3405867 -12.673713 9.168745 11.775401 1.7963568 7.0614243 7.695741 0.6961135 -12.093419 7.3708606 10.051791 4.4347215 -0.27037635 -0.2548222 9.723529 7.401827 -3.594134 -0.634789 -5.244644 4.393857 13.828147 -15.214279 -1.1771783 8.025971 -7.9469457 2.3679671 7.8415227 -2.4837823 -14.357549 2.8889685 0.11232348 3.1629386 6.6748223 6.4319153 8.375486 -9.907864 -9.080786 -0.77513415 -7.3782134 -6.235993 3.3511324 -5.9455824 15.680417 9.203048 -11.17342 1.08941 5.5069494 5.5535517 6.3555913 4.923888 0.87656015 -5.20062 10.663394 5.818876 -7.236842 -3.1348462 5.2165527 0.355134 -8.177389 -0.26975563 2.5312483 2.6850045 -6.0869665 5.5028796 -3.3506813 1.1211733 7.886487 4.819535 3.440306 -2.1307452 -0.8811273 -2.8192062 8.720505 2.3831592 -2.4152706 1.3732159 -4.198007 -7.6847515 3.3560076 9.597692 1.7638576 1.0805274 2.9845755 0.08793944 6.0143523 7.2625165 -1.8296196 1.5716656 1.2544392 -1.5190574 3.2240002 5.9659567 -4.6066933 4.1838264 6.9185877 3.347083 1.6472718 -4.150244 -9.449852 0.16942224 -11.176788 1.1327538 2.6700966 2.480877 0.055939227 -0.043803066 6.0838804 12.415167 -1.1170311 -5.1791735 -1.5062388 3.2229912 3.3877177 -0.12097308 -3.7594264 -2.6585472 1.3439448 0.7089505 -1.7069631 -1.8418396 -0.5328216 -3.5315022 3.1632483 1.4419394 -5.299664 0.4975987 3.6888921 4.4065 4.6736307 -2.6018867 -3.382516 1.9052726 1.3944299 -5.382972 0.015155509 -4.431575 -0.16907623 -3.4617083 -3.921489 -0.13355464 -1.6897421 0.28044125 -4.4378157 1.1073517 2.0749454 0.18664236 -0.8257639 -2.8370366 4.934403 7.4084244 13.128672 -0.4634326 -0.96572447 -2.65272 0.59567297 0.26973733 -6.3260965 -6.049148 -7.1035666 4.5017366 4.8859577 -3.0448332 6.2426176 -4.3557243 5.6240335 0.25388446 7.8511844 2.0031588 8.380019 -5.6506147 5.1525416 -8.849249 -1.2393757 1.3597636 2.8197331 6.0442443	Hydroxy-2-naphthalenyl-methyl phosphonic acid trisacetoxymethylester is an organic phosphonate that is the trisacetoxymethylester derivative of naphthalene substituted hydroxymethylphosphonic acid. It has been found to inhibit insulin receptor tyrosine kinase activity and insulin stimulated glucose oxidation. It has a role as a tyrosine kinase inhibitor. It is an organic phosphonate, a member of naphthalenes and an acetate ester. It derives from a hydroxymethylphosphonic acid.
86289804	1.7557483 3.0493896 1.8244157 -6.226643 0.6086843 -4.614972 -2.2213926 4.379021 -4.6401935 3.7784462 5.1947293 -6.843425 1.3085778 -2.1698916 -0.61210525 -3.1316745 -0.09447221 4.4917965 -7.830328 0.5409004 -3.7080479 -3.3275392 -0.24069437 -11.967673 -2.717986 6.5252 1.4557848 8.67482 -4.9280066 -4.5330176 0.41761634 -3.6033053 -0.33520675 4.9106855 7.1700654 5.4407377 -3.7416606 11.40505 -1.7181611 5.808178 -1.7457625 -7.0584397 -0.5013083 -1.2338064 -7.6055694 1.0462645 -2.0897908 2.4668045 -0.98595595 5.186595 5.2367167 3.1946886 4.101654 4.190927 3.0435874 -5.7966895 0.17284372 0.43697974 1.4190043 -3.1385024 -1.3353963 -7.675747 0.53030443 9.67575 3.885102 0.32300386 -0.46999553 -0.23265335 2.9502192 -3.5120878 1.2400256 -1.2435342 -3.6956012 4.319872 -2.1605616 -0.27228305 -1.8886318 6.0017433 1.9898067 1.547996 -5.7002087 -2.0066156 0.21366718 5.823857 1.8609892 -0.51993597 0.34525114 1.9231708 9.380562 -4.7629676 1.7665844 4.512969 5.690841 -0.7456868 0.1548745 -1.909899 0.3933825 -0.8679359 2.53514 6.164021 4.5092616 3.3351252 -4.8915215 -0.89771074 -6.4406238 4.712133 1.0783486 2.0715618 4.0585165 6.5804853 -3.5702605 4.6684675 -7.1641912 -2.974732 1.9436973 -1.8643763 -2.2708607 4.6360865 4.5553503 9.212232 9.774615 2.9837816 -4.308642 -0.600367 3.3761132 -11.861687 6.0270524 8.870374 -1.1790302 4.866409 8.08068 -6.607989 -4.113554 3.212252 5.9859242 -1.8911879 4.0924435 1.368753 11.890904 0.51252186 -5.42437 1.7516711 1.0879157 4.1059227 8.968496 -13.213889 -5.766512 9.394973 -6.6810894 0.963238 2.4229062 -1.0002313 -5.1334147 2.536248 -3.5073388 3.5676742 4.5935388 8.10022 12.472067 -0.9046662 -8.589722 2.2197032 -3.630221 -5.7662106 6.2151527 1.1367255 5.2952733 8.722525 -3.4880216 5.495785 2.881925 7.151798 -0.6164912 0.8700956 -2.3347673 -0.34326878 11.040709 3.937259 -9.881743 -9.464815 0.9796295 -0.36839187 -5.1208196 0.72852695 5.60031 3.681426 -2.109644 -0.05390352 3.6538382 6.4351964 2.9920192 10.032617 -1.6927202 0.09293854 -0.13909385 3.203276 2.5776694 4.640774 4.9170623 1.6066153 -5.481574 -0.23720285 3.2182076 3.3986244 1.304289 -7.121221 1.2422148 -1.0668178 0.792908 -0.481831 -3.2485228 0.498121 4.6405015 -8.235328 1.638972 -2.2277012 -5.536937 -2.094225 7.1834693 -3.5570924 -2.7265303 5.8483715 -5.3411083 4.591577 -13.916135 2.423426 -4.859208 1.2536708 -4.2117968 6.240322 0.13778143 1.979546 -4.341269 -2.7023706 -0.5665114 -0.7099922 8.3814 -0.18398675 -4.8765717 0.16551822 -1.6459725 -3.311866 1.6608516 -1.986711 2.6362782 3.5165899 1.2996196 -1.9852381 -3.8448133 6.4867167 5.8533144 -0.68065345 -1.1851712 2.3960373 1.3365834 -3.4055893 5.8489394 -6.84499 -5.925682 -4.0921073 0.47558478 -5.527626 -1.0538967 -3.3760664 3.2890687 0.2393499 3.4917057 -5.183994 5.909312 -3.0102456 -4.8854213 -2.7638037 1.2240883 2.7704387 0.13542739 10.174316 -3.4300556 -3.3747683 4.9916615 -3.90046 -5.6759787 0.61594874 -2.1175072 -2.688595 6.0975323 2.7713094 1.1650857 -0.5707944 5.453542 5.9232464 5.7564855 1.0429627 3.7310133 0.027409717 2.5139632 -5.238076 4.7430487 -0.42702916 4.489164 4.6990438	(2E)-17-hydroxyheptadec-2-enoic acid is an omega-hydroxy fatty acid that is (2E)-2-heptadecenoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a (2E)-2-heptadecenoic acid.
2442	0.24456371 0.8212889 -3.397488 -1.4708543 -1.320556 -0.7393395 -2.5244806 3.9981852 -3.985546 3.7091699 1.6758494 -5.722364 -0.44471 6.362216 2.7816522 0.8001349 5.288095 -0.6021262 -8.277058 2.8202422 -6.0439196 -0.56239855 -3.244071 -4.1814284 -1.5592418 1.9373828 -2.5339437 7.981456 1.421729 -3.0353265 1.6840801 1.6011016 1.9273306 4.527266 5.394182 -0.64695096 -1.4998865 2.2952948 0.7072274 -2.581767 -3.9330778 -1.5617259 1.5162424 -3.5239987 -0.7305848 0.42871436 5.392722 -2.9262455 -1.1845062 3.8515084 4.144442 -2.7656631 2.8021014 3.0769944 -0.29494712 1.5678682 -1.1729919 -0.8725912 -3.529258 -1.839841 -0.79675394 -0.35072088 0.34941992 1.9321932 -0.8650781 1.6931026 0.21259317 -1.1412975 -0.6198875 2.1908622 -0.038024068 1.4135782 -2.1636498 -0.35938525 -0.8672138 -1.8227555 0.25330102 6.001754 8.934262 3.6337852 -1.6683866 -2.837087 -1.7880008 2.7528315 2.7140326 -3.4854858 2.9976506 -1.4562781 8.940343 -3.1200612 1.5616534 -3.877065 -2.48258 -1.159974 -1.2185262 4.375369 -2.0651243 -2.6611288 -0.90827084 0.5933698 0.6975225 -5.2824206 -6.136233 -1.4464395 2.8829505 1.7303873 -0.782001 -2.15482 -0.863958 3.1806731 -5.6808343 -0.39164028 -0.9527599 -0.43265396 6.459685 -2.8824549 1.7650497 0.68598604 4.4975815 6.3393583 1.9098246 -1.1597433 -5.5625167 -0.8330753 4.9804173 -6.637236 6.132181 3.8538406 -1.5128136 5.5937605 5.868871 -1.6204312 -10.69519 4.1093407 7.7483134 3.074236 2.6208365 -3.0388806 3.9278343 4.0884156 -3.6553905 -0.34167376 0.45277554 3.8566413 3.893109 -2.2651954 -2.6236112 6.0424714 -5.5214653 1.6674532 2.1769392 -2.9024222 -9.456874 0.6390839 -1.0564512 -1.8529456 5.0325217 -0.28417838 0.296295 -3.1807609 -0.70542216 -2.1890595 -7.3157396 -2.340408 -0.424429 -5.0580516 6.721919 4.418487 1.1925561 -1.016105 -1.5613127 -0.24586543 6.535226 -3.1869662 3.7706015 -2.8563545 -0.39417422 1.0105457 -4.2437806 1.5834423 3.8330994 0.37342343 -1.7526085 -1.8254144 5.2889595 -1.3317206 -1.6437259 1.8361491 -0.96205837 1.1599327 5.9867454 1.0536295 2.5043945 -0.40434784 -5.36152 0.3581058 0.32344732 -2.1581206 -0.42002478 1.0475826 4.475145 -5.1603117 5.4089837 0.97787344 2.4767947 1.3739276 -1.1495395 -1.144223 -0.10428891 4.3295503 -3.7647605 5.85539 1.2620392 2.345751 6.3365006 0.65120673 0.2369207 0.6738435 -1.3798171 0.36153516 4.679964 -7.7724094 -3.23104 -0.40031818 -2.8645031 -2.1315067 2.0969956 -5.6463447 1.2248701 -2.3907945 0.26429933 2.1308184 2.7211325 1.5112075 0.004401922 2.5554378 -0.52900785 0.9306363 2.9317987 -0.5188712 0.69091964 -6.875206 -3.1719406 2.6558485 -3.3603854 -0.011683762 3.7146962 1.7340293 -3.2132692 2.1200573 3.161346 2.6053832 7.103086 3.2307987 -2.7947183 3.4477003 3.3967116 -8.381287 2.3456528 -5.036578 -2.3817444 1.2430203 -2.754931 1.3378462 -6.4894576 -0.76532567 -0.40978232 -0.11035967 4.1575994 5.4927297 0.7334373 -2.0860755 0.43069583 8.400684 9.999115 -5.992989 -0.4291234 0.20673117 -2.3416204 -5.258784 -7.0610437 -8.099296 -6.5198345 1.3022441 1.8900245 -6.5159926 0.8808869 -4.3714314 3.6669552 0.34715638 0.8256519 -0.6041441 6.078679 -3.4343822 1.938665 -5.730418 2.8935633 2.1071484 1.0807824 1.6907943	Bromhexine is a substituted aniline that is 2,4-dibromoaniline which is substituted at position 6 by a [cyclohexyl(methyl)amino]methyl group. It is used (as the monohydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has a role as a mucolytic. It is a substituted aniline, a tertiary amino compound and an organobromine compound. It is a conjugate base of a bromhexine(1+).
42636955	3.0416312 13.834786 1.393497 -2.855311 -6.390596 -22.525295 -5.31776 -2.880368 13.7821 12.502317 7.667967 -10.192294 -12.68755 20.993423 8.168296 1.6485708 19.160131 -8.567026 -31.46052 16.384315 -9.000127 -24.872364 -20.67929 -1.0595784 -17.865414 2.7679358 0.38509786 19.62341 2.9396284 -10.166117 4.2396045 -1.5635302 0.42975092 12.9205 27.66077 0.20835796 -5.456993 15.2403 -5.0866876 -0.7801815 -18.312983 6.64758 13.092096 -0.09092671 -1.2603451 -1.5129431 1.5950698 2.5293303 -6.0683837 21.185144 13.489037 -9.805198 12.338569 -2.146869 13.963563 10.574711 -6.663701 16.920227 -6.0636077 -1.1690606 11.648901 -12.726204 -5.095135 19.013916 -8.437226 -3.6388233 6.048709 8.292141 1.153907 -11.449826 -5.460507 4.166081 -12.954151 4.446708 6.8805194 -8.874437 -14.937199 24.3348 4.4734063 8.881422 -11.580439 -9.057097 -1.9847381 11.3386345 5.942022 -10.725259 12.165682 -4.2070923 19.61756 -8.086242 3.6956222 -2.0509443 -5.3213854 2.2641797 -6.8187914 2.5914116 4.8999634 4.162478 -5.514828 -7.1355805 9.331963 -11.331681 -21.166422 -0.85535103 17.901442 9.339564 -7.364225 -7.9806385 -4.1908927 11.585534 -15.913533 8.935451 10.91768 -2.3565502 23.724073 -13.580291 -5.92683 2.9244993 14.405702 12.950482 9.396815 6.7565536 -15.453502 -5.1536684 14.142503 -28.872822 21.618334 11.170284 -16.405453 13.639301 0.68100214 5.9009714 -21.512222 14.94543 29.578176 8.889827 11.45405 -2.066242 20.276052 19.25168 -11.187316 0.1040107 3.501084 6.611744 17.038324 -9.433006 -14.2956085 17.86571 -14.283544 0.52856857 4.2807636 3.412939 -15.3077 4.795784 4.627951 5.5523386 21.690079 10.738088 20.409346 -7.4921737 -20.09256 3.6159167 -12.43072 -2.1005535 -6.608973 -4.0931187 35.55425 7.4926877 -16.218548 -5.8278556 7.0456357 13.836229 8.526492 -3.3130786 -5.717308 -0.39547125 9.249185 16.063663 -4.257594 3.909477 -15.226952 6.4076576 -19.84097 -0.9804097 5.0811667 -3.9420593 -1.3506035 -4.9821186 4.689456 -0.9106981 13.164001 9.974906 7.659066 0.22681677 4.587119 8.567347 11.736857 -0.7646676 3.6867597 6.632809 4.783498 0.7786817 9.464345 19.414389 12.803228 6.2710915 2.665926 -0.32337472 3.3985152 14.839856 4.433596 -3.3536348 -12.770478 -12.171292 -1.1838824 7.208569 0.8646724 -3.6833804 0.8246717 -2.0508263 2.9361148 -8.216931 -2.6681802 6.8416185 -1.4496914 -17.786736 -10.080778 3.105866 6.980837 7.5536923 -0.25506622 0.65841913 10.573216 0.5373956 -0.7964408 4.694445 9.600476 0.116183296 -14.16308 -15.800475 -10.103908 -4.921482 -8.589173 2.9065857 1.9211136 -1.4201876 -0.676415 0.8958829 -6.1856203 -8.493493 6.973737 3.2114565 -7.054951 9.284021 5.98714 13.639879 4.031103 -15.065801 -2.474504 5.537943 -15.16719 -3.9351902 -2.118878 0.14607862 -4.5039744 -9.342321 8.451055 1.721221 12.729493 -2.0665267 1.5390306 -1.2382416 -6.0169907 9.72373 21.445156 9.376925 -3.8963037 -4.449547 2.1625094 -2.0248902 -12.574434 -8.394968 -1.0091319 3.7404418 7.8396354 -16.143492 -17.516956 -5.0469804 19.74685 7.496249 4.4309616 -8.126648 29.166553 1.5154476 -0.4747038 -23.102928 0.636551 -8.145554 9.308943 10.463943	Elaeodendroside W is a cardenolide glycoside that is 3,5,11,14-tetrahydroxy-19-oxocard-20(22)-enolide glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl group. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a hydroxy steroid, a steroid lactone and a steroid aldehyde.
31289	0.80246073 1.709018 0.2976936 -1.9245377 0.44491586 -1.3408668 -1.2959617 2.590017 -3.327967 2.646367 3.2656012 -3.4260707 1.2111104 -0.2749324 -0.5888369 -1.9632934 0.55755967 2.4034445 -4.3455386 -0.5701367 -1.9338844 -1.4357593 0.15780087 -4.63354 -1.2800102 2.5871918 0.2156623 4.1393766 -2.2175143 -2.6147115 0.17126936 -2.1697178 -0.57796884 2.7226958 3.8050034 3.2896345 -1.4770732 5.2360024 -0.79084307 2.8758867 -0.4151361 -4.299431 -0.09410758 -0.9383744 -3.8892643 1.1013895 -0.09089857 0.6707641 -0.19430426 2.3478043 2.803897 1.310647 2.8913565 1.9181752 1.1882057 -2.6289883 -0.08876066 -1.2430567 0.025928706 -1.2190231 -0.75693494 -3.9109204 0.44094557 5.343835 2.180779 0.8222955 -0.30349687 -0.49817348 2.0279958 -1.9686216 0.25061882 -0.91075516 -1.968066 2.2352326 -0.6208598 0.55350614 -0.24162988 2.467132 0.7696392 0.64957523 -2.8202617 -0.6953856 0.7073971 3.2334323 0.2938679 -0.23660226 1.1079057 0.2985897 4.219948 -2.5853622 1.1377993 3.462045 2.6597116 -0.68767065 0.009682521 -0.5760251 0.48857272 -0.2346723 2.7488697 2.057072 1.9302881 1.8067955 -2.0474288 -0.14280516 -3.5445108 2.4043322 0.83583796 0.5859022 1.6575004 3.1249647 -2.6285303 1.5900853 -4.0840096 -1.1923187 -0.16147184 -0.12120117 -0.46802455 2.1581514 2.436765 3.9712436 4.7253113 1.8054332 -1.5484884 -0.61129093 1.5012007 -6.3756657 3.0909526 3.9463282 0.152072 2.4244537 4.8956847 -2.726301 -2.0998456 1.726284 2.3000073 -1.1601576 2.2183557 0.9202054 5.3994117 0.824056 -2.5549898 0.5548078 -0.05943598 2.2105887 3.7442229 -5.419964 -1.9922171 4.201679 -3.631464 0.28387767 0.843354 -0.2278848 -3.6456099 0.9629245 -1.6037884 0.95250165 2.1462762 3.2875848 5.910412 -0.6502974 -4.323645 2.0996675 -2.0430937 -2.9432395 3.4075847 0.36627644 1.4372078 4.11459 -2.249449 2.392042 1.7790934 4.268203 -0.80690885 0.64191604 -1.2806493 -0.22143492 5.138671 1.6382133 -4.497414 -5.108402 0.48811013 0.6210484 -1.7752827 0.55177253 3.0717106 1.3135782 -1.1630996 0.04819434 1.9647498 2.7235496 0.6221543 5.3449388 -0.6958078 -0.12928967 -0.060670897 1.036572 0.88086474 2.589832 2.2629447 1.128881 -2.6942823 -0.6495749 1.5070294 1.2044435 0.54154015 -2.0739799 0.27065334 0.3852167 0.40164307 0.31659186 -2.1513767 0.31919008 2.8143468 -4.3645124 0.38146484 -1.6725589 -1.7619157 -1.1693039 2.9779634 -1.96733 -1.9407092 3.083017 -2.2981524 2.2298112 -6.5648932 1.5585967 -2.2255683 -0.48394072 -2.8692913 2.3954673 -0.1833166 0.27442515 -1.661554 -1.6079746 0.5155863 0.24205118 4.048794 -1.0195596 -1.7173406 -0.24222718 -1.2981536 -0.9572602 1.8316418 -0.8839967 0.8139305 1.6594293 0.77515715 -0.3717033 -1.9818163 3.6876626 2.403944 -0.54496866 -0.13714725 1.4634836 1.0730449 -1.9165292 2.828554 -2.8149607 -2.5409064 -1.4432526 0.81994647 -2.1528032 -1.3237183 -2.5472667 1.6942698 0.57055604 1.1820108 -2.6721957 3.6430788 -0.36265737 -2.1180387 -2.3365104 0.09416905 0.7987439 -0.3457582 3.9155207 -0.9519653 -0.8750442 3.5026486 -1.9775498 -3.2313938 -0.21021964 -1.8922607 -0.5391363 3.777358 1.6196907 0.8227482 -0.9304396 2.995478 3.3434937 2.8298154 0.955884 2.3631592 -0.23193051 0.99988174 -2.0367217 1.8258411 0.10397513 1.302601 1.741507	Nonanal is a saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It derives from a nonanoic acid.
11594149	1.6357777 2.613047 0.3983225 -3.6167023 -0.61329055 -1.130357 -4.361291 4.0570183 -3.8337283 5.3834705 2.0385876 -4.3758974 3.1490974 -1.2591605 -2.058233 -4.1926117 2.9238143 4.0313387 -7.6048446 0.622744 -1.4539806 0.110016696 -2.2520466 -10.135874 -2.5358303 4.6182766 -0.27089787 7.2860446 -5.6710463 -5.7992287 -0.5847628 -2.7549603 -1.4020821 5.927327 5.852647 2.690959 -4.0712266 11.777318 -0.9777777 4.1430483 -1.5852401 -7.137258 0.7735126 -0.605111 -8.087446 -0.9936048 -2.0833578 1.7798495 -2.3881238 2.9931397 5.4529023 2.218688 5.122161 6.3459277 1.1533978 -3.8579972 1.1454283 0.39280453 1.5940926 -2.9724026 -1.5861157 -7.8157425 -0.7409428 11.523183 4.3858423 0.38785216 -0.0026289225 -2.4416604 3.502337 -1.0531698 2.633902 -0.0028437227 -3.4077764 4.0050287 -2.8367941 0.16708496 -1.8664085 4.493072 2.8470218 3.6014676 -3.7294624 -1.0345607 0.16039954 8.818471 0.05271697 -0.7239359 1.0218692 2.7459633 8.499086 -4.4523787 0.29274485 4.590738 3.5730116 -0.21640213 -0.08953774 -1.7491225 0.6847715 -2.9655037 3.0727153 6.217874 4.3599973 3.6295319 -3.8543227 -0.1441748 -8.267722 4.9438753 1.7962911 0.38857004 2.1697285 6.857185 -2.9401069 3.8290765 -7.270035 -3.3064065 -1.1943603 0.4410449 -2.5871565 2.3431463 3.5911965 7.854333 7.817434 1.3947058 -3.3429065 -0.8203862 3.1957915 -9.596896 4.721386 5.879256 0.21280028 3.8957272 6.8895283 -8.254466 -2.3954644 1.0547427 4.7509494 -3.0621848 2.525784 1.9924508 10.280518 0.0036586672 -5.034874 1.358931 3.6638103 3.4509454 7.5452385 -9.850026 -6.229949 8.600187 -7.724877 1.3642747 1.0765882 -2.2989419 -4.8621793 3.2140353 -1.3098836 2.5399506 1.5750695 9.826133 10.857605 1.0771239 -6.9145703 2.8550267 -2.9614313 -4.390721 4.2709556 0.4371481 3.6960182 7.049188 -1.5148672 4.885384 1.4056125 4.7472506 -0.7027936 -2.1331398 -0.25453985 -0.9033236 11.56975 1.4321579 -8.855217 -7.330883 1.5368142 0.9209721 -1.877038 0.3796069 6.9734173 4.229972 -5.03604 -0.024937734 4.1645303 6.046618 5.93389 9.056485 -3.4141185 -1.3895222 -1.1403532 2.4790123 2.2287712 5.7767572 7.091008 0.28650057 -5.4346957 -0.6549071 3.2634394 2.174617 0.184924 -6.7953362 0.2693845 -1.7069268 0.8289021 -0.5953696 -3.2424014 3.307853 3.9088106 -7.584554 3.5496593 -1.7667403 -4.902195 -2.0104396 8.2094 -1.7613016 -1.756373 6.1614614 -3.5081162 4.457943 -13.959892 2.790985 -4.0438056 0.20803373 -4.698883 5.5211263 -0.29826802 1.4506819 -2.6042347 -4.159712 0.85187125 1.3459549 8.796395 0.18578544 -4.55342 -1.1513814 0.8070713 -3.231212 2.9330926 -2.7253704 0.60043126 1.3304062 2.7646425 -3.140034 -4.020023 5.4714785 4.6263294 -0.19374034 0.21645448 1.5842588 2.418137 -2.6149502 7.01672 -7.0281477 -4.878506 -5.2239017 1.7183864 -4.0525813 -1.9196223 -5.465871 2.565467 -0.6046404 3.6338975 -4.114562 5.7015533 -3.0340226 -5.3299837 -1.9381335 2.543162 5.883977 1.5312848 6.7478275 -2.6400774 1.6452925 3.8824368 -5.358668 -6.77834 -2.3073099 -3.584048 -2.9220343 5.3878813 2.4657483 -0.30740923 -2.2632232 5.610221 4.3633485 6.8129797 2.7375753 6.3649893 1.0267 3.3569834 -4.505846 4.3070917 0.898504 4.2405877 5.181879	Scleropyric acid is a straight-chain fatty acid that is heptadecanoic acid with a terminal double bond and a triple bond at position 12. Isolated from the twigs of Scleropyrum wallichianum, it exhibits antimycobacterial and antiplasmodial activities. It has a role as a metabolite, an antiplasmodial drug and an antimycobacterial drug. It is an acetylenic fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
90659831	-4.254123 4.2357373 0.15602267 -0.1418353 0.6138289 -14.445924 2.3598378 0.075005755 6.206992 4.9664483 2.808054 -2.4323401 -7.2003345 7.0542626 4.8296947 -0.92007446 6.26322 -7.7722764 -20.378185 8.124114 -6.5867596 -14.342727 -8.221477 -2.1487243 -7.4497375 1.7734194 2.1068153 5.4828234 1.9150271 -6.0466247 2.2754238 -1.804374 1.2053398 7.85381 15.981567 3.2442105 -3.09707 7.733502 0.74851763 1.1849358 -7.9735875 1.1675487 -1.2662888 0.328439 -2.676043 -0.7774333 0.8004528 2.8067598 -0.3759832 16.456749 6.560102 -2.143739 9.889092 -0.96318996 12.657331 2.2263582 -5.3488183 8.83011 -4.269175 0.42301443 4.266962 -3.6139107 2.0125687 4.992357 -6.506084 2.521517 4.6479936 6.271331 1.040827 -9.132256 1.18444 3.523921 -11.227318 3.438367 -1.2243949 -4.574915 -14.863984 8.020497 1.2813733 5.0880957 -11.648597 -5.4726458 -2.8194706 3.7830775 4.227305 -3.4508607 3.7897303 -1.3163586 5.478582 -2.18785 -3.4115903 1.232033 0.027665854 3.8991024 -3.668609 -2.907012 5.367946 1.2768044 1.8849913 -3.0089402 8.467393 -2.6045554 -9.635275 -0.29423285 8.558513 2.9344993 -2.1620011 -0.71422446 1.1574535 2.4740815 -9.4149 3.7834659 0.75037456 -2.0361927 9.524398 -8.008327 -1.9040998 5.9889164 7.7323713 5.7398977 7.4224463 2.6963391 -6.3283706 -4.6613426 6.371776 -16.427572 15.5894985 4.562506 -12.071776 5.0037694 0.4842943 3.0496647 -11.545282 14.679736 14.662347 1.9956634 3.0673091 -5.787736 11.81026 12.392962 -2.9040394 -1.434964 1.8569545 4.5528636 14.60071 -3.5796208 -6.2473664 13.560341 -11.147285 -1.0868508 6.685237 2.9682765 -7.392401 4.2741 0.28481933 1.7035134 13.6428 4.340815 14.323038 -6.0618844 -14.544704 3.4363184 -6.442471 1.3163326 5.7035456 -1.1118882 18.873251 8.845787 -9.809124 -3.338997 6.3964987 11.004072 4.407976 -0.23179114 -2.5002117 -0.95798767 8.71015 8.379129 -2.6220155 -2.8227625 -8.114573 0.4291218 -7.692462 -0.105333574 -0.73032343 -4.7560363 -0.046915323 -6.5090294 2.8244627 -1.6498543 5.826556 4.3140287 3.63272 5.329081 1.2846291 4.699935 2.068414 0.056049913 2.7754004 2.0662098 -0.21118051 -2.1328084 5.408727 11.350869 3.431314 1.0969355 -1.4124653 1.6361225 1.2684958 3.7430992 0.98996687 -1.9250655 -3.717612 -3.611547 -4.415847 5.1188607 1.9103826 -0.114782974 1.8074341 -5.200687 -2.2278388 1.1621981 -1.5518007 7.13619 -2.316029 -6.2117443 -8.099984 1.6712198 1.9460504 3.573492 -1.7298243 1.1365596 1.2867653 2.2016683 -2.9128404 -0.32939368 5.95967 -2.9988797 -10.859086 -4.911929 -4.191813 -0.5687897 -0.799207 -2.8625717 6.8958383 3.671277 1.3247736 -4.9990234 -2.8083477 -2.2024221 3.6800778 2.7687945 -3.516131 7.260584 4.621112 4.474652 2.5087445 -10.83176 -3.0891325 5.4898405 -6.37219 -2.4350092 -1.0944693 -3.7977529 -0.0021128505 -1.8412844 7.4009285 4.8605156 10.073451 0.9472709 0.8852491 -2.382916 1.3802459 -0.24896811 8.129419 8.403637 0.06860286 -2.4808478 7.188024 5.771341 -3.7430258 -2.0727615 2.0986164 3.5659475 6.860158 -6.218598 -4.9638166 -3.6292968 9.478522 4.635076 2.775977 -6.4520197 11.543193 -2.1629817 0.38549495 -10.205065 -2.7762713 -2.374865 4.541239 1.6968042	Alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo is an amino disaccharide consisting of two N-formyl-alpha-D-perosamine residues linked (1->3); forms the minimal structure for the M epitope of Brucella spp. It has a role as an epitope.
91826548	9.012573 11.423314 -0.5672401 -4.923829 -1.8446915 -11.083368 -10.875966 3.0039494 6.520812 14.200777 15.249166 -19.910025 -7.7674527 22.14296 6.57314 -1.0930526 17.237633 -5.856242 -23.107395 7.9230046 -11.679739 -16.873749 -19.619787 -0.94156414 -16.72181 6.0346775 -3.0985954 24.561493 0.8700382 -14.728209 7.1685247 6.649625 -1.8978326 9.480649 23.00069 -2.313055 -2.138968 9.693447 -3.552943 -3.34337 -12.8885145 3.8305626 16.489437 -4.935186 -8.240872 -2.0663927 3.5865126 -0.19430605 -1.2574686 10.523202 11.302351 -8.629497 8.521331 2.4873843 6.4469175 10.503232 -0.22711374 9.279732 -4.210767 -4.926355 9.800807 -14.128127 -0.16617249 18.443409 -8.52099 -5.0684223 4.557554 6.522283 3.6111279 -4.923611 -9.763604 0.69881356 -14.773141 -2.4132357 5.523902 -4.8218985 -3.6830225 20.08774 7.119383 8.301049 -5.7529397 -4.067479 -0.37650582 15.969054 3.761851 -6.922337 11.182401 -6.8244357 19.63514 -10.856675 5.2619824 -6.0247912 -4.5275474 0.7733734 -3.138688 7.6290236 -0.52595055 6.0378513 -7.7704916 -3.7694554 2.360845 -13.819594 -14.082441 4.3000755 11.142108 7.928692 -7.0913477 -11.035725 -5.162376 17.11649 -14.963502 7.4605703 2.582728 -4.505248 17.251152 -10.645186 0.44506314 -0.60386705 15.764215 17.236757 10.564636 5.1350164 -14.7708435 -2.5074937 16.960932 -21.214645 24.666887 7.4428015 -6.888517 14.895747 4.476892 2.6320124 -19.1484 9.751692 20.988955 6.63425 7.748239 2.638687 20.336561 15.36035 -8.18604 -2.308218 6.2552977 11.901385 8.431878 -11.806859 -12.629576 16.129635 -14.301527 -0.6578267 -2.0698848 -3.1637077 -18.100695 5.2065477 5.912197 -2.812391 12.876262 11.111673 17.190691 -9.463657 -8.044578 2.3136325 -16.231783 -9.173991 -15.099473 -5.308037 24.750484 6.3636036 -6.975437 -6.6223907 1.3168986 5.5126147 6.2277865 -2.9389524 -2.6543515 -5.78396 -2.0555296 9.068718 -1.9302101 2.751932 -7.043288 6.9288154 -8.156721 -3.7056794 14.498189 -1.4789824 -5.8835483 -0.7191527 2.6921341 0.69917554 17.996557 6.693167 4.5864873 -10.470052 3.0017107 2.9487195 4.808432 -4.921611 3.424437 3.8129828 7.812603 1.9538835 10.402467 16.677858 6.85833 7.307289 8.444572 -5.2982087 7.1621876 11.295128 2.001308 -0.0831528 -9.001666 -3.800554 3.3474488 8.723437 3.9809928 -0.93836564 0.7769868 0.77366614 8.814671 -19.071669 -10.263476 -1.0459512 -3.4492939 -16.683788 -6.0225673 -2.0964365 3.1548493 7.7219157 -4.3632307 2.5399926 4.8792677 -4.3149424 2.5782695 5.777257 10.976059 -0.13430156 -2.4386325 -15.696608 -7.813033 -4.7545958 -10.751675 3.304487 -6.009752 -1.2900062 -0.9860603 5.873512 -7.125578 -9.550502 6.3794107 5.66665 -0.077213764 3.3717465 1.0422474 18.400038 6.2737317 -14.631717 -1.0916562 -2.5216758 -14.028489 2.0748384 -7.89555 3.8052564 -5.863367 -6.96594 3.440501 -0.60796636 8.457515 -1.2953916 -0.2410329 -1.1594715 -2.5211992 11.43083 19.631485 -1.2952151 -0.27093303 -1.5081917 -4.3385744 -7.828814 -12.636072 -8.50252 0.7580615 0.517702 2.4715726 -13.790956 -18.410152 -5.1334844 15.585621 3.0327828 9.053924 -1.432311 22.446589 0.90670896 -6.39313 -22.394337 0.65608853 -3.1324306 0.2540042 9.378481	Adenosylhopane is a bacterial hopanoid obtained by addition of an adenosyl group across the double bond of hopene. It has a role as a bacterial metabolite. It is a hopanoid and a member of adenosines.
4101	5.1027684 4.653333 0.30232522 -0.9795159 -2.4744334 -0.19730183 -4.618908 0.9986222 -0.9972921 1.3654217 6.2062984 -3.9326127 -1.3466338 5.4829955 -3.127049 -0.06864667 4.9594216 2.4644103 2.1370103 3.897643 -4.3509192 5.397924 -7.036357 -1.8279668 -3.2838662 -2.960559 0.79352665 3.6051123 -1.7160172 -0.2319125 0.27972442 -0.39239842 0.15811412 1.8167222 2.2469718 -2.0052485 3.6877854 -0.159868 -1.6887314 -0.01598893 -1.8645325 -0.22630322 3.5911703 2.897113 -0.8985055 2.64212 2.2842362 -2.395205 -0.29303756 -5.71347 4.036915 -2.2522526 -0.74108034 0.51487494 -3.018349 -0.52675426 -0.14936101 0.13027549 -5.0582676 -1.1268319 4.5374556 -0.41157424 -1.7929289 4.1083813 0.7335592 -1.2738279 -1.5369153 0.7845448 0.6703131 -0.22568403 -0.6541892 -0.69372946 1.0595992 -1.6821362 1.541552 -1.7991073 -0.20842889 3.9472647 5.8348746 0.60857165 -0.36420923 -4.437237 -0.49882352 6.471767 -0.69990724 -4.887738 2.0138936 -0.23460603 7.018034 -4.777742 0.823096 -0.32194105 -0.08333361 0.047838822 -6.3244386 5.4443464 -2.4879262 -2.8022428 -1.6808789 1.9981136 0.57515526 -1.6027693 -4.580804 1.0312992 1.1471288 0.608848 -0.016724125 -1.4042015 -2.7893112 6.203714 -0.31176805 0.14194824 2.5702782 -0.16672981 5.9214187 -3.9597 -4.131792 -0.93398297 5.2644978 1.8970678 -0.24601959 -0.15657255 -4.5173826 1.3970248 2.8824098 -2.5030727 4.762259 3.0035677 2.1782951 3.3066187 -1.5005218 -0.31555474 -6.797369 1.4400755 3.9643598 -0.9943521 5.8317804 0.63948756 1.8948014 2.5905206 1.6493751 -0.47654498 5.4453974 2.6845462 2.1209652 2.588049 -3.6405685 7.946928 1.2983842 0.38076422 -0.3944872 1.1867479 -2.3568404 -2.765889 0.8878443 -1.6057314 0.23139794 3.9246674 2.452144 1.4560989 -2.2763803 -1.7415484 -9.040946 -0.52067125 -3.7766526 -5.140416 5.211274 -0.16123955 -2.96105 -1.1661109 -1.9713037 -1.9381044 3.6744926 -2.6870766 1.8138297 1.1371284 -0.48750466 3.8564034 0.9673537 3.793436 0.76780915 1.7513217 -0.24128741 -0.14034855 3.0502102 -2.5766718 0.047290295 0.5115073 0.10278768 1.7442358 5.528696 0.8206251 1.369404 -3.2846189 -3.3816612 4.2288923 0.23500785 -2.7689652 1.0135794 3.3754025 5.244047 1.3251504 -0.028059823 0.15133134 4.145022 4.446944 3.3633802 -3.5541883 1.3878809 4.0301733 1.6028104 -0.7895894 -0.81195456 4.0333385 1.7185344 -0.46412024 3.0860922 -4.559707 -4.1740646 0.51739484 4.361567 -5.208003 -0.11369155 -4.83571 -1.4990058 -2.4560106 -0.23257731 -5.2184486 -1.4997551 0.3159813 -2.395046 -1.3317928 2.528932 1.9649494 2.4353487 0.59797245 -0.9572071 2.6420736 0.670069 0.086420685 1.6965498 -7.8338885 -4.7339244 -0.07891822 -2.5471206 -1.1860976 1.8171473 3.765395 -4.244917 0.764993 5.080513 3.7979639 6.29363 -0.4021479 -1.525432 1.3276038 0.9200221 -3.833836 -0.75990576 -3.297591 -0.75021005 0.5486639 -3.4638307 -0.1414268 -5.826168 -2.407174 -2.3871024 0.27698493 3.3779724 1.4451919 0.7781394 -0.4544148 0.0648149 1.906539 4.993144 -2.9204535 0.818062 -1.8932939 -6.2587395 -2.7886846 -3.51875 -0.45342523 -5.4789505 -0.26755112 0.54125786 -2.3242176 -4.0290236 -1.3906208 -1.4922079 -0.28447235 0.82372606 0.47245875 6.2883325 -2.7946053 2.1092603 -1.3461226 -2.975988 -1.0845618 -0.15002291 -0.10010898	Hexamethylenetetramine is a polycyclic cage that is adamantane in which the carbon atoms at positions 1, 3, 5 and 7 are replaced by nitrogen atoms. It has a role as an antibacterial drug. It is a polycyclic cage, a polyazaalkane and a tetramine.
520957	2.8655677 1.8551847 -1.8594017 -0.75602967 -2.4670596 0.002076298 -4.0129724 -0.13037771 1.4037222 5.5258527 4.7726135 -4.2442164 -0.7428924 8.923454 2.5482938 0.57125735 7.8739963 -1.8978479 -4.766561 2.5661318 -1.9836262 -6.8853564 -5.437986 1.052307 -4.7493596 2.0113876 0.02130878 8.546456 0.022763103 -5.059152 1.4050828 1.0947384 -1.4560907 4.0112276 6.4735446 -0.53386116 -0.41405916 2.3773844 -4.245472 -0.8322184 -3.2526848 2.9848535 9.977611 -2.2863984 -1.071769 -2.413603 1.0243014 -1.2845936 -0.49531114 3.3332553 3.7584233 -4.9414635 3.1329086 -1.035459 1.5570236 5.0616436 -0.7138931 4.190881 -0.76511735 0.6219357 5.1948185 -3.5339212 -2.852897 7.891941 -2.4301224 -2.3617427 0.9382185 3.650062 0.9695717 -2.8913095 -3.6315455 1.2501649 -4.16333 -1.7457414 3.4782736 -2.4792335 0.19589794 5.5204983 2.6035419 3.0915337 -1.7927734 -0.3831801 0.60665697 4.884439 0.79028356 -2.7627692 2.4582644 -4.1327844 7.068554 -2.6839137 1.6312343 -0.13615689 -1.321832 1.6851618 -0.84286666 4.2040854 -0.15806882 2.5455809 -3.6193876 -2.0005338 0.26165068 -7.8959417 -3.6955366 1.032626 3.9793642 3.3468373 -3.4313018 -6.565034 -2.199203 4.1808057 -4.94377 3.373213 1.1565751 -1.4983456 4.5582285 -4.095972 1.19376 -1.7466072 2.986467 5.281667 1.7020458 2.4783077 -1.5681918 -1.4073676 5.7524376 -7.8151555 5.9859486 -0.03643638 -1.314067 5.679122 1.6081109 1.4949946 -6.19147 1.661144 5.333659 3.083168 1.8658513 1.6483704 5.189635 5.780693 -3.4557178 0.25648212 -0.23923895 2.3595445 0.52627754 -4.386703 -4.1420727 2.6803896 -3.7450511 0.0052742586 -3.7958682 -1.5341763 -4.9995494 1.764742 3.398426 -2.1219804 2.7941232 2.6289132 3.9973314 -3.7116103 -2.2633655 1.7542158 -4.021322 -2.317735 -6.9704723 0.7206686 4.1532054 2.1347 -4.228047 -2.5131729 1.050261 3.3789587 0.06657565 1.4009882 -2.2016973 -2.503595 -1.9021811 4.938847 -0.7782724 1.5009462 -2.1716607 3.3854866 -4.4987926 -0.85617495 2.9555163 -1.141854 -4.0165405 1.2796435 0.743567 0.86469024 4.831474 3.1623383 2.154572 -3.8725908 2.5704641 -0.17901137 3.5911312 -1.8215079 1.1555865 2.2602174 2.6630838 0.2692665 3.3940167 5.5867333 1.784131 2.9896352 3.1182015 -0.85302734 1.9110786 3.9587874 0.15958536 -0.315428 -3.5550642 -4.626219 1.4223708 0.82795477 0.78528976 -1.1963786 -0.21394452 0.7268511 3.5991619 -4.0629573 -2.8978481 -0.94735277 -0.19930252 -5.9901695 -1.2159712 0.262937 1.3296605 3.63192 -0.932028 0.8202643 3.1575346 -3.1738045 1.2490115 2.628116 2.0008907 -0.5920544 -1.1465865 -6.4670663 -3.3155274 0.5477248 -3.2771022 1.2701863 -4.4718976 -1.4407208 0.028054938 3.9732673 -2.1682498 -3.930918 0.4943331 1.73197 -1.6149031 0.23579848 0.23142268 5.3887587 3.3166783 -3.0338595 1.5837446 -0.055416822 -5.564369 2.2076828 -4.539452 -0.4204422 -4.0975113 -2.7128258 1.1399593 -0.9096497 2.3052292 -0.7421446 0.25434914 -1.1717052 -2.1754298 5.728797 3.0072572 -3.2463963 -0.81317866 1.7708218 -0.8254832 -3.8478632 -7.2605085 -2.252114 -0.7475066 0.88719976 -0.14174014 -4.033479 -6.7514935 0.34456795 5.47602 3.0487597 1.783797 0.06189604 7.158673 2.8310554 -3.0655625 -7.3563943 1.7680721 -1.2586272 -0.50711906 3.974403	Alpha-longipinene is a bridged compound and sesquiterpene that is tricyclo[5.4.0.0(2,8)]undecane that is substituted by methyl groups at the 2, 6, 6, and 9 positions and has a double bond between positions 9 and 10. It is a bridged compound, a polycyclic olefin and a sesquiterpene.
87531	-0.7010499 1.7002798 -2.3421845 -1.7253478 0.6389687 -2.1157439 -2.2900515 1.0261669 -0.044732332 -0.8750116 3.4948528 -3.1259356 0.78523886 5.004104 2.527606 0.57814616 2.9774582 -0.26451772 -6.453524 2.1142302 -1.882177 -3.141426 1.5986919 -2.6621978 1.1936918 -0.68293834 -0.18414924 4.558536 -0.714837 -1.2315847 -0.70588464 -1.2038006 3.2801142 3.0660367 0.26931632 3.490644 0.63784117 0.88191336 0.48860326 -0.9512636 -0.88918257 -0.42585272 0.5307198 -4.561072 -0.053114884 -0.97773916 4.3215065 -2.6944892 1.0548905 3.4637318 2.3826897 0.38011315 2.7016952 2.398501 -0.30986154 2.03576 -3.2634346 -2.1312742 -2.0822325 -0.5923884 -0.43011928 -0.75440586 -0.04823574 1.3595856 -1.2230065 -0.08529548 0.49601078 2.7796507 -1.6886798 2.1853778 1.8027962 0.59637886 -0.19281994 -0.7285278 -1.1571703 -2.2544482 -1.5651538 3.566144 4.89537 3.5735993 0.99558926 -2.3167663 -0.23914133 -0.4140745 -0.32202443 -1.0841368 -0.41675612 -0.9481248 4.129845 -1.0557975 -0.9120139 -2.7575226 0.40081123 0.9560501 0.5229339 2.2928095 -0.27309087 1.7145084 -3.4947796 0.32325637 1.0838858 -3.7775745 -4.2488356 -1.4434347 2.290243 0.5536568 -0.6788317 -1.0233268 1.0946807 -1.7967404 -1.874599 -1.5577595 -1.3146966 -1.4594989 2.4019508 -2.2161903 1.4913831 -0.3418224 -0.39934593 2.6652808 1.5093087 -0.67723745 -2.840557 -1.6372448 2.9954495 -2.3834321 2.008744 0.68364763 -1.4132884 1.0013278 1.1444799 0.041418485 -4.3892136 0.6563549 4.0026813 2.5467176 -0.93301284 -1.4294156 2.5829792 3.172005 -0.916116 -1.0448568 -1.4899552 1.4411347 3.8704815 -4.2739587 -1.4498239 1.4090314 -3.5018823 0.036732465 3.5082607 -1.7335991 -6.7039294 1.4400787 -0.72684747 0.70606583 3.3708446 0.44433892 -1.5885426 -3.5308778 -0.770888 0.10720783 -1.4183347 -1.6921812 2.5906367 -1.9590241 6.02642 3.146768 -1.4925699 -2.2534087 -1.202637 0.7482157 3.6179109 -1.1173159 0.7964086 -1.436904 1.7949243 -0.6518444 -2.1435757 1.200344 2.4389486 -0.5888676 -3.7914753 -1.6570351 2.0876827 -0.7976873 -3.5648208 1.5868328 -0.4381846 0.83760566 3.7272902 0.7245866 0.0053215623 -0.6453906 -3.3504443 -0.7029552 1.4587348 -2.683869 -0.6691009 -1.1846985 1.0355781 -4.5379004 2.1337013 1.4991782 -0.5714563 -0.3020026 -0.74078256 -0.9477169 3.1926045 0.47779453 -1.9142859 3.7939482 0.8513119 -0.0075428784 1.6394657 -0.54069436 -0.85940397 1.2611798 -0.5378903 -1.6098158 1.5170922 -4.1351976 -2.6396415 -0.16282852 -2.5003703 -0.89729464 3.2370145 -2.808073 1.1939687 -2.635558 3.12818 4.226734 0.9993556 -0.36007857 -1.480824 0.36671472 -0.80024564 0.26929218 -0.3729666 -0.08959221 0.02390062 -2.759294 -1.269633 0.7716747 -0.11243595 -0.65043604 1.9272177 0.3457729 -1.5371255 0.71304345 0.006537296 2.5986087 1.1742077 -0.6916349 -2.0750139 -1.2726971 1.7201316 -2.1048722 0.6493857 -2.3030272 0.043667678 -1.6034008 -2.0742068 2.0701475 -3.4209282 0.0054709353 -0.15914512 0.6043029 0.37942532 2.390765 2.1101282 -1.3194678 0.74008584 4.4581227 3.6515493 -2.8712401 2.1150885 3.4500763 0.22299594 -0.37108666 -4.9891562 -3.0731122 -2.690321 2.7539043 2.0364666 -1.6897099 1.7749498 -0.13947208 2.5258155 -0.42193407 0.7366195 1.4428912 2.3961031 -1.8811142 1.310251 -1.7628789 1.7872914 0.69366527 0.40848002 0.71204466	4-chloro-3-methylcatechol is a chlorocatechol that is catechol which is substituted by a methyl group at position 3 and a chlorine at position 4. It is a methylcatechol, a chlorocatechol and a member of monochlorobenzenes. It derives from a 3-methylcatechol.
50962125	-3.0243492 7.3153505 -2.0925567 -6.549388 3.4189556 -7.372621 -10.835685 5.011358 -4.8305683 3.4340749 6.032104 -6.062959 2.004245 4.187337 3.7514265 -2.3615 -0.22919008 2.0637918 -9.7126 5.0725656 -7.9117513 -1.2355 -2.4946644 -6.181618 -1.9734854 0.44193038 -0.03725356 7.1853824 -3.6219738 -7.940323 0.63791704 -1.9469117 2.603246 3.5895097 -0.09621829 4.895401 6.4835773 3.0444696 0.29659498 1.1663268 -3.5069718 1.9865321 2.6298115 -2.0270011 -5.6525545 -3.8443117 8.045787 -4.2795076 -1.2244481 2.7765718 7.8403244 0.7303528 5.2616715 2.4792643 -1.657159 -1.8400717 -0.074516915 -2.4360468 -5.760245 -2.2696996 0.63741684 -2.1256866 4.1248045 3.1157775 -2.6805937 1.672051 -1.039378 -0.20085911 -0.781889 2.8481443 -1.3423932 5.166298 -4.8903465 0.09680874 -4.6994514 2.5829358 -5.5654306 4.064208 4.880877 8.54907 1.1593434 -1.5577568 2.6841283 2.7313573 -3.308854 -2.0679462 3.0820544 -1.6043415 9.05498 -2.2625275 -4.8837447 -7.6680737 -0.29245836 2.7831683 1.0212114 2.6037154 -2.1865127 1.90185 -6.3812428 -0.14223188 -3.6855443 -1.4940504 -4.5296745 -3.7525368 2.314119 -0.7956236 -0.7061049 -4.562623 -0.76418555 5.064804 -3.3057275 -7.4531574 -5.5611124 -3.3849785 6.3820386 -4.6733565 4.362863 5.689581 1.9745041 6.1335526 2.7543354 -3.8640823 -6.1650887 0.0013563568 9.027569 -6.5248604 10.079824 6.857544 2.972203 2.3721483 6.329291 1.6427593 -8.160616 3.8870032 8.240618 1.8130764 -3.5579507 -6.310547 5.1663632 5.788003 -0.036961317 0.40051466 1.7552335 4.0882063 9.565944 -11.62393 -2.1250174 3.6001024 -9.634008 1.90427 10.552875 -4.6211386 -11.287236 1.9473538 -0.7810086 -2.6576147 3.5806162 0.92833745 3.7357402 -8.725474 -1.1612053 -1.459189 -8.743581 -4.416659 2.9801912 -6.85499 12.489467 3.1391864 -2.5826254 -3.0128882 -2.4069328 -4.9070086 8.667609 -0.856025 4.0756354 -6.3085084 3.5637538 0.17662191 -7.0739865 -2.555507 8.229091 -0.89557785 -2.7028327 -0.25224608 8.211462 1.290736 -6.3882656 4.2967386 -4.412628 1.1168599 13.320805 -1.8176978 -1.7793274 -4.320678 -3.8248985 -3.733436 0.5439879 -1.1958033 0.59125906 -2.762814 4.0751452 -9.016801 2.0538228 3.761764 -1.807912 4.391829 2.2024276 -0.637195 9.01581 5.1776896 0.9072081 7.5788827 3.815607 6.842004 3.7807302 3.932241 -4.4593477 3.7384665 -2.5559971 -1.670561 4.449386 -12.436709 -8.141478 -4.155269 -7.4161644 2.2988737 6.190815 -3.5811815 1.2403275 -3.0113077 -1.8626409 9.348498 0.7222409 -3.197284 -0.16220976 2.5250185 -2.0517251 1.8910859 2.1095235 0.42822218 1.5933006 -5.625448 -5.8837557 -0.055212535 1.661731 -1.7581539 5.0876236 0.20853212 -6.4248238 1.3985165 5.408061 6.7746296 7.236892 -2.8960104 -6.2047625 0.4081651 4.7832775 -4.7561307 -0.9222348 -4.8357196 -0.9070788 -1.2430367 -5.6250467 5.47391 -5.4727097 -0.8995316 -3.8725681 1.514964 2.181395 3.848052 1.5528119 -1.8232627 3.3210742 8.410714 14.309223 -6.567609 3.8398132 3.632816 -3.2778234 0.43657997 -5.5342593 -5.9965825 -3.432789 7.372477 6.2544627 -2.6831412 3.4028194 -2.42462 2.2800932 -3.3720672 6.643632 2.0964427 6.5141387 -5.5439777 0.5955712 -5.713476 -0.030026197 2.371634 1.4982873 2.4726083	N-pyrazin-2-yl-N(2)-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}glycinamide is a member of the class pyrazines that is pyrazin-2-amine in which one of the amino protons is substituted by a ({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)acetyl group. It is a member of pyrazines, a secondary carboxamide, a glycine derivative, a member of pyrazoles and a secondary amino compound.
5460352	-0.45752472 5.6576986 1.1126173 -2.9232435 -3.6806548 -7.7288127 -1.8247395 1.1074504 -1.3055583 1.1992477 3.9426084 -5.382699 -0.84181017 0.3139479 -0.8271445 0.22514439 -0.25963122 -0.5180927 -8.303383 3.447694 -4.3916135 -5.7416544 -1.7064177 -4.4837933 -3.164406 1.7238505 2.156839 3.5400915 -2.1287148 -4.38805 -0.24697289 -3.1895242 -0.19417894 3.4546223 3.186523 4.8975616 -1.6795009 3.3879304 -1.8082111 5.0859036 -3.4835794 0.22048296 -0.93101186 -1.2489442 -2.5654843 1.8836308 0.17464095 2.0668287 -2.558223 3.7123194 4.0006027 1.6127605 0.38324106 1.5646098 3.342393 0.8251911 0.9992342 2.5010016 -0.24007034 -1.4273131 -0.6758086 -4.225502 2.7684176 4.135775 -2.1602416 0.9600512 3.4260654 1.0607277 -0.99482924 1.3724072 2.0529826 4.5959573 -2.5344763 0.42997068 -2.4571784 -1.4890549 -3.0983648 0.6909299 0.23800987 3.2454052 -3.4433336 -3.6079824 -0.26706618 2.0489562 1.8810174 -4.3869267 1.6504121 3.1789784 4.7885165 0.5899129 -0.052383393 -2.4956157 -0.036048047 2.735869 0.85043585 3.507494 0.8603492 -0.063959 -3.1494253 0.43678394 3.336463 0.075981766 -3.9323652 -4.29728 0.2030254 -2.8696241 -4.446319 3.8104632 -0.63997966 1.3641905 -0.8042364 -3.758039 -2.093623 -0.15297689 2.2770035 -1.4384264 -1.6150128 2.9135814 1.8909384 2.9791121 0.93483835 1.6207287 -4.796541 -0.9789673 0.48809952 -2.0152047 4.257993 6.403857 -2.0530934 0.6644041 2.9864478 2.541895 -4.709426 2.612093 5.3643594 -0.63454455 -0.7589829 -0.2515479 8.260003 -0.110438645 -2.4296882 -0.25545663 -0.3346752 3.7521353 6.3016334 -7.448618 -1.7815474 2.271319 -0.17347392 0.9145366 0.74318475 0.1950327 -5.2866488 0.77469826 2.3616955 2.1585302 5.5056624 3.1499205 3.601492 -0.8624049 -4.4212213 0.901293 -0.81122446 -3.1743522 0.31347013 -1.2940013 7.2886004 0.33155015 -2.1253607 1.1267972 -0.94451004 3.8874412 2.4691017 -1.2412825 -2.5676336 0.4571204 7.68002 6.3402276 -3.232387 -5.6106834 -0.31229153 -1.7948197 -5.8660665 2.1026304 1.8325939 0.5072891 -0.89761037 -0.091774315 2.853032 1.9007068 2.8324718 4.6364965 2.340664 -1.830248 0.38118386 1.9913166 3.399716 1.4538993 -0.60541177 -1.5611116 -1.7756472 1.654857 2.2318501 2.1112678 2.435218 -0.74857986 0.6685778 1.0809368 3.3260972 1.9152291 3.9157984 -0.8247658 -0.4279011 0.6936935 1.3005104 1.5282274 -3.6941757 -0.13553342 4.3632154 -1.2029322 -1.3769549 2.0342565 -1.0116636 3.1800673 -5.591198 -0.16466154 -2.2285547 3.377651 -3.4234288 3.2319736 1.0716543 2.670327 -2.4375396 0.18112016 2.0400364 -2.660243 0.9719747 -0.8848372 -3.091866 -2.5053563 -0.66274464 0.22238931 0.47385642 -0.08164035 4.141992 -1.1755188 -2.3893998 -0.49786523 -2.0015347 1.346016 4.504187 1.7900798 -1.3645879 3.1948047 -0.34840998 -1.0068424 1.9172587 -1.8525834 0.12894094 2.4967656 0.92133564 -4.330834 -0.20646474 -1.3020225 -0.076026514 0.9959928 3.2715788 -0.13848433 3.4123318 -4.8260164 1.084918 -0.20799811 -2.211024 1.3325605 6.1423845 4.8320365 -1.2935064 -3.4183545 -0.68128353 -0.01256771 -1.5788165 0.76212823 0.6203848 1.1780422 5.4705215 -1.4087176 -1.7499657 1.1416703 3.7835631 2.0495665 4.183142 -1.5639826 5.191037 -4.985336 -1.6633871 -5.3663774 -1.5959067 0.43398565 4.742149 2.4764886	5-dehydro-D-gluconic acid is a ketoaldonic acid and a hexonic acid. It has a role as an Escherichia coli metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 5-dehydro-D-gluconate. It is an enantiomer of a 5-dehydro-L-gluconic acid.
14211540	-0.42538035 4.9141803 -1.1887827 -3.2874641 2.7091353 -5.94888 -4.6324697 3.7141051 -3.178969 1.8982899 2.8344715 -5.6399565 -0.46006742 1.0895373 -0.07646298 -2.0229473 0.16187494 -0.23967236 -8.045234 2.1157665 -4.5003934 -2.7092752 -1.6856527 -6.180888 -0.16775776 1.3555012 0.08113523 5.1593456 -2.7504427 -4.1281486 0.071706556 -2.1062238 0.6384885 3.2382205 0.8232007 2.592058 -1.2319773 3.901746 -0.31023473 2.0307264 -3.1932273 0.88671565 0.22764528 -2.7854347 -4.4134088 -1.9309642 1.914807 0.40932107 -1.0229248 4.4134054 3.2860992 1.8931283 2.5051577 2.1478183 -0.15467897 -1.0763829 0.85333663 -2.765425 -2.5110433 -2.4943779 -0.8492032 -2.05339 1.3868525 2.190687 -1.1284747 1.1152393 1.7516272 -0.6570271 -0.24559045 2.972629 1.0715462 2.590054 -3.0001514 1.4517426 -2.3348393 -0.42950538 -2.5355475 3.516226 3.2187126 6.30888 -0.9723512 -2.8613288 -0.41089648 1.5479249 1.2723885 -1.8492025 1.7879314 2.1047328 5.9571323 -1.1616797 -2.1151147 -2.1265748 -1.2947141 0.51812196 -0.033289 0.6990105 -0.011065438 -1.4617647 -2.9531665 1.2771447 0.9902076 -0.7543365 -3.9705415 -2.5500948 1.7246693 -0.15753396 0.78425056 -1.9092255 0.5009821 3.0030527 -2.1305451 -2.964899 -4.9632716 -0.5484638 4.7096534 -2.1142454 2.7851813 1.2393949 1.1944885 3.3973382 1.9372886 -0.0032295734 -5.326536 -0.4629684 3.281428 -5.1955748 4.692026 6.31767 0.24275464 1.127291 5.9713054 -0.29816073 -3.4436111 3.5855572 4.0491495 0.5790462 -2.7786875 -0.58240235 4.8978653 1.365021 -2.033803 -1.4882748 -0.11207151 3.0812793 7.906738 -6.490402 -1.1944348 4.3263874 -5.596202 2.0365884 5.726954 -0.9751753 -5.5118065 0.6133594 -1.627589 1.4135382 5.2336397 3.4313467 4.3233476 -3.837797 -3.7929757 -1.0163399 -2.2501173 -4.05209 4.5138254 -2.6324797 8.255138 2.7150493 -2.4880896 -0.15565926 -0.41971782 1.6009078 4.182463 -1.6047446 1.5857081 -2.6859024 5.2228265 1.4265441 -5.294578 -4.623006 4.256157 -0.32261604 -4.561777 -1.2067673 4.2501307 1.969624 -2.7345886 0.8585331 1.3944196 2.0832515 6.051962 1.6275301 -0.19271111 -1.4756137 -3.6701643 0.37019613 1.3525932 2.4670916 0.6334279 -0.89764917 -2.822285 -5.2805743 0.8136487 2.0723414 1.0234804 -0.7833842 -0.45401317 -0.063078016 2.966005 2.273755 -0.868889 2.6134198 1.518023 -0.86086845 1.9981563 2.1619928 -3.362002 0.35863832 1.9329387 -2.193822 1.7489091 -3.2636433 -4.2701173 0.82082695 -8.423128 0.43471187 1.0473098 -0.9049165 -2.4767654 0.7104373 0.66107166 5.295578 -1.6625545 -2.6299045 -0.14737135 1.4559592 3.750788 -0.42096168 -0.47570324 -1.0976031 1.6366724 -0.4101432 -0.058276847 -0.56298137 1.8828311 -2.5492897 1.139316 0.029985905 -1.7258854 2.7932885 2.956302 2.7962298 0.4259259 1.0178971 -2.5855968 0.65835077 3.2153468 -5.2425604 -0.08672675 -3.546819 1.0442308 -3.7639031 -1.0348467 0.47976556 -0.30479038 -0.45385712 0.34889796 0.98753965 2.6395192 0.38746282 -0.768924 0.42663372 0.26370907 2.9966645 7.6186943 0.32021207 0.29301596 -0.008630767 0.5394082 0.15707791 -3.4278734 -5.721034 -2.4713445 1.8431772 4.814717 -2.2616491 2.5748467 0.3582244 3.8129354 -1.8339984 4.1160254 -0.14846069 5.6435633 -2.4342177 1.3414942 -5.151868 1.2404237 0.90410185 1.2415487 4.5654817	Atenolol-desisopropyl is a member of the class of ethanolamines that is 2-aminoethanol substituted by a [4-(2-amino-2-oxoethyl)phenoxy]methyl group at position 1. It is a metabolite of the drug atenolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is an aromatic ether, a member of ethanolamines, a propanolamine, a monocarboxylic acid amide and a primary amino compound.
24997615	-0.7804839 19.654415 -5.250214 -5.9981575 6.189314 -24.716484 -14.477559 6.5979133 -1.743418 8.857528 7.8252745 -20.321644 -4.2636037 28.963854 8.956055 -6.5089846 9.767191 -4.679566 -34.856438 16.85296 -13.636362 -14.247177 -8.279641 -16.96613 -4.719179 3.3631182 0.31126925 15.032538 -1.9051868 -9.378064 1.5163435 0.71427494 11.940512 14.940187 11.00843 8.837095 3.6427677 9.806708 -1.55801 -2.228793 -13.337535 7.323758 6.3935704 -8.106117 -7.794777 -4.5163174 18.14882 -5.175813 -1.3424472 19.45103 15.119919 -0.5872115 14.36852 5.91318 3.8006196 -1.5355897 -9.012314 -8.811946 -11.227928 -3.5784585 -0.24862531 -5.5218787 -1.0987263 5.33959 -6.110899 4.3193808 -0.675323 6.182956 -5.8213997 -1.6740571 1.6305871 9.532459 -5.835247 1.2169114 -2.498027 -8.45415 -19.2636 21.678215 18.07401 11.678267 4.3958654 -14.761553 0.6411881 -1.2976595 -0.6788665 -2.1492474 12.401989 -0.414584 23.444313 -9.832227 -7.953481 -18.000973 -1.0119706 0.13709511 1.227106 1.7202282 9.233114 3.03408 -13.167087 0.46611947 2.0446181 -15.0559635 -22.784157 -5.3419046 18.010256 7.4709196 1.6667986 -5.109894 7.743982 5.2946353 -13.895779 -0.25606072 -3.6099896 -12.286799 22.694324 -17.541965 6.862137 4.8237658 6.035404 18.713243 13.239204 -3.038124 -21.239513 -4.6247787 18.612679 -26.985744 21.164127 16.620792 -9.167573 11.411563 12.021977 5.6091948 -23.552715 11.866699 31.676403 9.363285 1.7169701 -12.160776 12.575785 20.109255 -10.398216 2.647016 4.925008 10.834389 35.711502 -19.009085 -10.150705 15.939825 -26.651041 7.1238623 25.974302 -9.959412 -30.452059 6.3852577 -8.125972 1.7472283 23.075325 9.738023 12.24442 -21.98751 -11.811413 -1.007478 -15.5001335 -7.4861774 16.029642 -7.576055 39.988758 11.55891 -8.704153 -5.701771 2.1079693 4.9036245 24.640566 -5.7821546 7.2186117 -7.1431503 18.589195 7.3291535 -11.674305 4.1240005 9.760708 1.5959427 -18.431192 -9.377042 11.122852 -2.9659877 -9.7866955 -3.6316414 -0.53360695 -1.4215362 24.137133 -1.2872987 -1.1867031 -0.24236965 -11.666197 -1.2822638 4.276045 -0.8866304 -3.5208607 -0.26426727 7.8176413 -20.715925 6.169242 11.574543 7.415749 4.045823 -5.169003 -6.231996 17.251556 12.734597 -2.3508658 17.42587 1.2098944 2.590972 7.03118 11.07235 -6.692269 10.840455 0.2865452 -15.875151 5.567772 -23.782312 -16.16629 -0.42035252 -17.809462 -8.9313545 9.599432 -6.839044 8.213678 -7.7977896 9.444309 23.485182 8.082511 -4.0759296 -9.455384 0.81062263 0.01651644 4.753225 -4.358387 -4.7811813 -0.2627908 -18.267708 -11.669545 4.0361066 4.563712 -3.397975 10.236069 -1.7507888 -11.70242 5.216146 5.4482837 18.327932 5.4529986 2.6841307 -4.025581 6.3150454 9.377013 -19.562647 -4.2381926 -15.735216 -9.568143 -9.486533 -8.883122 12.330926 -16.144619 -5.7349496 2.045682 3.3218207 4.4683275 11.054325 5.7986116 0.71554506 3.102375 15.114003 33.917755 -0.13324142 8.182333 8.970612 6.0226893 4.3653708 -15.024257 -18.67977 -10.269198 16.010752 12.541936 -13.633031 3.7545013 -5.6244245 18.312933 2.884652 3.736302 -0.4531975 28.297617 -6.6513844 8.336383 -22.256989 3.245121 2.4887273 6.467553 11.5480175	Canagliflozin hydrate is a hydrate that is the hemihydrate form of canagliflozin. Used for treatment of type II diabetes via inhibition of sodium-glucose transport protein subtype 2. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It contains a canagliflozin.
21115541	1.3488384 7.6176715 1.3003352 -2.006742 -2.206669 -7.6955276 -2.82257 3.5110927 -1.038975 2.4020321 6.365257 -4.4091554 -1.8167633 2.9965801 0.29707813 -1.8778521 -0.14405489 -0.082501546 -9.263766 2.9476106 -6.4990764 -5.185015 -3.6108534 -2.8262174 -5.3467307 2.1379387 1.0933152 3.553935 -2.8667014 -4.863855 -0.43664214 -2.9259422 -1.2981389 3.4590034 6.030499 4.3034105 0.29755145 3.598539 -2.9174056 1.4481362 -3.6830125 -1.2518239 -1.8831694 -2.5642304 -3.6936858 2.8285766 2.417066 0.7434945 -2.750923 1.9202359 6.6901493 0.39677954 3.4819431 1.8465823 4.434431 -0.4147097 0.7236715 1.0401661 -3.6455827 -2.771343 1.4133208 -4.659497 3.4595518 4.220651 -0.29186755 0.90770245 3.6975303 -0.13083234 0.9548554 -1.4223039 1.7870301 4.1755953 -3.9691231 0.88626283 -2.357491 0.8439898 -4.8410196 1.8134282 1.2219775 3.0625324 -2.7214153 -3.9764154 -0.004360577 0.38048756 0.34140617 -3.2916718 4.186954 3.1692443 5.356408 0.07632497 -1.0207107 -2.0241117 0.8699234 -0.72130764 -1.0623665 3.7800062 3.1573648 -0.115518 -0.17535967 0.8295414 4.48155 1.5688235 -3.649889 -3.53682 -1.5942633 -3.215191 -2.1535528 1.9981617 2.1612935 1.3274512 -4.051839 -3.8221447 -3.0430496 -0.10605036 4.239227 0.44566777 -3.3113706 0.15036328 3.46743 2.6764326 4.8189526 1.489056 -7.364623 0.47543436 2.239865 -4.4874 5.5211105 6.7727685 -1.7855922 2.269385 3.1842988 1.9569678 -3.7902699 2.1181655 5.4134307 -1.6097918 2.0841966 -1.3936877 6.9306016 0.87495136 -0.4630691 -1.0090495 -0.38943022 4.053055 6.3117557 -5.9528027 0.4844399 5.170562 -2.1098967 0.010690421 2.5421617 0.72747236 -7.018316 -0.6435302 1.7495193 1.9782058 3.663676 4.887058 5.041776 -1.2538843 -3.546953 2.6748242 -2.2312179 -3.0026634 2.9782026 -1.1108603 5.386257 -0.07975742 -3.1794302 1.6342419 1.4127343 6.7399282 1.702159 -3.1795063 -2.7554247 -0.23226319 7.425767 4.3547726 1.1939137 -5.392067 -2.1986759 0.27335513 -4.9353104 0.20707817 1.3245685 -0.21306475 0.943885 -0.78903407 3.698239 1.8629751 2.0914822 5.9917636 1.5227768 -1.1980602 -0.7991624 1.4959189 2.4298837 0.61616045 -2.2349436 -1.2924207 -3.1948307 0.22738671 3.6188073 2.9602683 4.180266 1.6097671 -1.0783447 0.7552065 4.209585 2.0010047 2.313311 -1.2550397 -0.41443986 0.32903624 -2.3686492 0.709398 0.33645177 1.395023 5.440555 -1.212749 -2.533799 -0.19121647 -0.52318436 2.4076152 -3.6591434 -1.8480167 -1.9730084 0.5952866 -3.26225 2.7970116 -0.6965909 3.0392103 -0.64643896 0.36586195 2.9317706 -4.1190333 3.1450624 -2.0377657 -2.7436664 -2.7619104 0.3807201 -0.63357115 1.4162556 -3.4186974 6.740083 1.9042464 -2.9075384 0.047233842 0.28444025 2.5290892 2.8906667 1.0556685 1.6118826 3.0550036 0.39410442 -0.9719435 1.3710504 -2.952347 -1.1745015 1.6233721 2.5351048 -1.5041268 0.558133 -1.9402413 1.5471338 0.18078786 2.0820694 -0.11684978 3.7954597 -2.9379768 1.4563744 0.38905776 -1.1634653 -2.518653 6.0196924 6.2018895 0.516886 -4.4975004 1.8952085 1.738626 0.7698688 -0.92238706 -2.327565 1.6964405 6.3511662 -1.7163893 -1.1885798 -0.4748181 3.4518054 2.0121622 3.4705896 0.042103793 4.5769844 -5.354767 -0.13256137 -2.3644028 -4.4925356 2.0139215 3.1037443 2.2887619	Aldehydo-D-ribose 5-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of aldehydo-D-ribose 5-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an aldehydo-D-ribose 5-phosphate.
71471202	-2.3379374 6.9216104 2.4944308 -1.0692595 0.77789265 -20.271643 0.5189667 0.63997 10.278221 5.3629885 3.7504427 -5.76141 -7.5215416 5.4425955 6.1578655 -5.1663666 4.064093 -7.9931736 -24.804647 10.959091 -7.143786 -15.353669 -9.589429 -6.672956 -8.832522 -0.5179777 2.2600787 9.018661 -1.8697658 -7.182825 1.2325546 -2.9691167 1.0643846 10.475953 15.519324 2.4195523 -5.3402853 13.372125 2.0907857 -0.5688889 -8.884547 5.6820636 -0.15957886 0.5648532 -5.444599 -1.4466553 0.8136908 4.968092 -0.63958716 21.400534 8.509563 -1.9108217 11.003548 4.4095373 13.464526 0.6690328 -4.854772 8.10037 -4.292951 -3.9591076 4.7140665 -7.663843 1.2365667 7.559277 -8.043367 2.051434 5.847867 0.8204078 2.2529845 -4.8343186 1.9480301 2.978507 -10.84526 4.4757347 -1.3424625 -6.164004 -19.175814 13.32814 1.0668362 5.3456764 -9.527835 -7.326023 -5.0280843 5.202903 5.1637654 -3.9843361 5.2752647 3.4282153 11.6408205 -3.930571 -1.7896897 0.7264451 -1.1223085 5.1628914 -2.459574 -4.0239763 12.242852 -0.2777872 1.1278641 -2.328187 7.201825 -0.13944799 -14.202049 0.0063726157 5.248485 4.473425 -2.25108 -3.319935 1.739705 7.783994 -10.760212 4.9002123 1.0749868 -2.555345 13.565118 -6.621478 -2.9997146 7.623716 8.95681 10.60293 10.298074 3.38823 -10.592516 -6.134354 8.075814 -20.695648 19.21772 7.9512815 -9.746545 10.216307 3.2615187 2.1140494 -13.388697 18.333862 19.548042 4.67164 6.560573 -2.656734 17.099337 14.0386715 -8.992524 -0.5828303 0.33936444 3.820037 23.807707 -11.220171 -7.970811 17.31258 -11.48103 1.6516318 8.322661 2.442465 -7.940037 2.8920703 0.20793691 6.228233 17.049198 10.315867 21.234455 -3.962818 -19.567593 0.8377357 -10.615943 -0.84833306 6.45158 -3.4509237 26.557056 9.39059 -14.3434925 1.1072398 11.375973 14.154333 8.286889 -0.5017496 -4.0739117 0.34157127 17.036703 16.056963 -4.6675224 -5.434123 -8.851171 5.28674 -11.213929 1.1309862 2.932697 -0.5848385 0.5608133 -5.456309 3.974693 0.29111835 7.925397 8.618959 4.6703415 7.003779 2.0544758 3.6607802 5.0843463 2.1322753 1.8478714 2.7892435 -3.4297762 -4.8950043 7.1249995 15.182956 5.108277 0.11275926 -1.4599881 1.1936159 -0.3126002 9.787313 -1.0204848 -4.7598166 -6.6853533 -5.619 -3.1289904 9.315207 -2.6582813 -2.2738957 4.5234675 -4.326205 -3.9708939 2.0374455 -4.9703507 9.6371565 -6.1211143 -8.492166 -9.745613 5.7523932 4.1542892 6.513853 0.7920574 5.614264 1.5879973 -0.4569101 -1.1903026 2.8511305 12.491033 -0.88846713 -16.465782 -6.6650715 -1.4331471 0.19761828 1.2655678 -2.7689471 6.5631914 1.4257263 4.31378 -7.9209437 -4.2553835 -2.0812736 3.1351445 4.340216 -4.063687 4.6201186 3.256345 6.5578394 0.3410221 -13.886997 -5.5531635 1.9691228 -4.058902 -7.016966 2.3125062 -3.2945538 2.8635776 -5.0264897 4.9421573 5.956278 9.100264 -1.783936 0.59260744 -2.0477417 2.4792364 4.470846 15.507191 11.49861 -2.6081614 -7.735129 9.483865 4.6925063 -3.3137834 -2.8165479 0.7388384 3.054472 12.265032 -9.562033 -1.5088708 -4.6514883 13.188399 3.8708062 9.864677 -6.73785 18.813725 -3.3543208 4.6804814 -16.385195 -4.100156 -3.3960695 9.344113 5.4406857	Beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr is an oligosaccharide sulfate formed by sulfating propyl N-acetyl-beta-D-glucosaminyl-(1->4)-2-O-acetyl-alpha-D-glucoside at O-6 of the reducing-end residue. It is an amino disaccharide, an oligosaccharide sulfate and a glycoside. It is a conjugate acid of a beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr(1-).
36811	-2.100031 3.068437 -0.29841375 -6.066828 3.3321111 -6.6508327 -4.4311457 4.1572814 -4.934199 2.386098 5.8018656 -8.236114 3.055373 7.6736507 5.2703114 -1.5020229 1.9654769 1.218025 -8.673679 3.6145337 -6.2822504 -5.088735 -0.72255856 -9.548804 1.3281676 1.3974321 1.4774228 8.529625 -4.305705 -2.6627269 -0.81427205 -2.1953497 1.8695552 3.4502847 0.6104648 4.7470655 1.4306716 3.1600184 -1.1610069 0.6704768 -2.697994 -1.1354792 1.5280343 -5.423686 -2.5699246 -2.8120728 7.5090346 -2.5741422 0.21145892 7.7498703 5.3622227 2.2211728 2.0605736 3.2310183 -1.7419598 -0.46568143 -3.11205 -3.6030796 -2.3130307 -0.88821393 -3.5422494 -3.1270428 0.6155745 3.024933 0.7672719 0.27371618 0.033638485 0.10792912 -1.2643036 3.0635343 1.4230593 0.9951696 -1.89015 2.348341 -2.7796354 -3.383321 -4.328704 7.0897465 5.822243 6.457972 0.013560563 -2.9988728 0.35186237 -0.42929724 0.26738605 -1.9778836 1.5563446 -1.5904183 9.4061165 -2.634073 -0.9314993 -4.2879233 0.0032523759 0.14909247 2.0394385 1.4327283 0.019442458 1.0262556 -6.2766232 1.8235548 0.78271246 -3.0995073 -6.462334 -2.9537902 3.85881 1.6014216 -0.5355587 -3.360791 1.9305913 1.0812395 -4.986556 -4.3394027 -5.8811793 -1.0728297 6.241759 -5.118129 4.508964 -0.08251291 0.6781338 7.480581 3.39336 1.0133221 -6.5322337 -1.3674388 7.170289 -7.582693 4.107129 7.4047217 -1.4771805 1.5141134 6.209203 0.31897828 -6.912475 0.20822068 6.80783 3.2301042 -3.5188525 -3.0660193 6.7633724 3.2701926 -4.068899 -0.7342599 -0.04314609 4.293822 9.316558 -9.86981 -1.3466089 1.7478753 -8.184235 3.1785154 8.448994 -4.4607863 -11.414471 3.1345282 -4.1717625 1.5954516 5.239885 2.5717552 1.47433 -6.732263 -2.9333367 -0.029413892 -1.9623991 -5.5993056 7.697266 -2.0334587 9.842401 4.0121403 -2.0547655 -3.224003 -0.8246127 2.4938607 5.1356354 -0.69567513 1.2673686 -3.7560735 6.4133596 1.0396953 -9.383179 -2.5688117 7.990135 -2.0187316 -7.590179 -1.4883482 6.0336013 0.60787535 -4.236056 2.42184 -0.63414055 3.573394 7.019571 1.1634238 -1.2808639 -1.8701766 -5.6977515 -0.31173623 2.5589037 0.68064415 0.5717796 -1.9288584 -0.5996298 -9.09594 2.6696594 3.2164724 -1.4097055 -1.9784305 -0.37146878 -0.7656111 5.606963 2.3919127 -1.6594622 5.348537 1.6694897 -1.7007114 2.239057 1.1468314 -4.292489 3.2012298 0.8406353 -4.096027 1.9254789 -7.08227 -6.5858 -0.57540274 -8.916613 0.53064793 4.795515 -0.84846336 -1.1406096 -2.7511663 1.9024034 7.4344807 -0.11952768 -3.5483174 -1.6277301 0.4713728 -0.037691534 1.1893685 1.588372 -0.51028234 0.9487795 -2.914717 -1.4081025 -0.9501975 2.6927185 -2.173637 1.7308432 -1.5327729 -3.291668 3.2186275 2.9375863 6.431341 2.5429373 1.4190242 -4.7518144 -1.8555084 3.8202178 -5.811871 -0.29649502 -4.8979645 0.6696389 -4.0909567 -5.532809 2.744065 -4.773821 0.6512411 1.0750729 1.171906 2.9725132 3.9370959 1.3046917 -2.1266956 -0.24447103 7.434366 9.831735 -3.2205527 3.079524 4.7662277 1.96121 -0.11159283 -7.3342543 -7.187884 -4.9228015 5.6336846 7.716505 -3.0666058 3.95212 -0.027216054 7.02055 0.37588108 3.0923636 1.5595423 6.0004077 -2.3282325 0.71874315 -5.682673 2.7008061 -1.959769 2.2058587 3.8605304	Dobutamine is a catecholamine that is 4-(3-aminobutyl)phenol in which one of the hydrogens attached to the nitrogen is substituted by a 2-(3,4-dihydroxyphenyl)ethyl group. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used as the hydrochloride to increase the contractility of the heart in the management of acute heart failure. It has a role as a cardiotonic drug, a sympathomimetic agent and a beta-adrenergic agonist. It is a secondary amine and a catecholamine.
11393842	-3.1214187 4.663527 0.7596431 -2.5662286 1.6408926 -9.538183 -5.235984 2.048352 -1.4084338 3.353281 6.295817 -9.261772 -0.074994445 10.093901 6.0196104 -1.5107862 3.3524618 0.40076602 -11.958148 5.985201 -4.196281 -5.340019 -1.9955782 -7.4483094 -1.0915682 2.010513 0.014344037 9.794761 -2.4282682 -2.8603356 2.4208837 -3.3306785 4.1306624 4.816428 3.00357 3.2921433 -0.005504459 4.896957 -0.9490685 -2.0178347 -4.258638 2.3780859 1.2709846 -4.907881 0.5753438 -5.640583 6.8936167 -2.9040742 1.7964113 8.353115 5.882389 -1.2323002 5.2220244 3.1349044 0.7630552 0.14919385 -5.426587 -2.5984387 -3.164475 -2.0435894 -2.7436395 -3.1328645 -2.8532805 4.967331 0.84499663 -2.6000118 1.7067504 1.1902539 0.53951263 0.8953617 1.3114666 -0.3035357 -0.30913514 3.0438373 -0.7706127 -3.8403397 -7.153912 11.493737 5.9323864 4.493309 0.8586777 -4.0170794 0.7513208 -1.1771555 1.871573 -1.4981529 1.1226988 -2.9916291 11.30219 -3.8941634 -0.78697306 -3.698999 0.6810416 -0.4544912 1.9317155 0.34338036 2.5484774 1.7458764 -3.3449886 0.0356756 1.4365175 -5.2003903 -8.354156 -1.8492203 3.859394 4.3440633 0.8804006 -3.9640608 3.9485853 1.9501477 -4.8253055 -0.5116493 -3.8875985 -2.8844268 9.627731 -5.446717 1.1350316 -0.32230178 2.9884772 7.632568 6.082818 1.7435713 -7.3581705 -0.9081533 8.231644 -11.419037 7.311299 6.9015307 -4.318937 3.9270937 4.068104 0.89065695 -8.674069 3.3003373 11.376805 5.7870893 -0.16807391 -2.3328986 6.7179413 7.4395304 -5.3218517 0.020696461 0.9321815 4.6209245 12.528189 -9.484651 -2.8760536 4.2106853 -9.489445 3.6244888 9.08188 -2.880128 -13.4058485 3.2564092 -3.2529643 3.6137707 8.545108 2.7758179 4.7209735 -7.3444138 -6.701754 -0.17176998 -2.9045746 -4.788325 9.065859 -1.4089147 13.627707 5.98557 -4.4925275 -3.1255052 1.3288664 4.1016927 7.2110076 -2.6251843 0.5436168 -2.3238833 6.7023168 3.8909783 -5.8716908 0.5705884 2.4428596 -0.641862 -9.115317 -3.2235835 4.649745 -1.0676473 -2.706442 0.42612758 1.4686598 1.3998069 4.1878185 -0.44652504 -0.20868412 1.9505421 -5.0803294 1.2182469 3.5012782 -1.2127156 0.7578378 0.71164894 1.482799 -7.439625 3.2555842 6.3434916 2.0217526 -1.6488284 -2.9061081 -2.2641964 4.0093827 3.6187196 -1.6573668 3.833373 0.773773 -5.4595723 1.6802657 2.4568813 -2.1365883 3.790739 1.3235592 -5.1498365 3.2234251 -8.328129 -6.7487926 1.4504032 -7.894245 -3.1407554 2.9436138 -1.3064959 0.7890788 -1.8271039 4.198973 7.660376 2.7252138 -1.9568617 -2.9564822 -0.5247761 0.58072096 1.7805911 -3.0186715 -2.460593 -0.2690652 -7.0773826 -4.2967014 -0.5915291 3.426266 -1.0541309 2.497727 -1.4279041 -4.3364024 1.2779678 3.5377371 7.6518784 2.853526 1.938147 -2.0093744 -0.42519414 3.6231449 -8.328001 -3.1537075 -5.5901866 -2.334587 -6.443086 -3.6252615 2.0021627 -5.835744 -0.5497575 0.59378076 0.3575573 2.4924412 4.072514 1.6317176 -3.5549898 0.58514464 6.5128717 11.605314 0.7687581 3.7223594 3.5724964 3.4655416 1.2766203 -10.161487 -5.958584 -5.77763 6.455249 8.618181 -5.765638 1.5263399 -1.0574591 10.259573 1.9562377 1.2978132 0.40554333 9.940839 -2.0457516 3.9902394 -7.3199677 2.1297324 -3.450238 3.0015867 7.362304	(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol is a neolignan that consists of a 2,3-dihydro-1,4-benzodioxine ring substituted by a hydroxymethyl group at position 3, a 3-hydroxypropyl group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a neolignan, a triol, an oxacycle and a member of guaiacols.
52921622	-0.44545507 24.058922 4.2574677 -48.960094 -7.1587334 -45.631104 -6.017006 27.344725 -7.236806 27.852253 31.528618 -28.740973 13.939719 -7.292138 8.4095125 -37.228806 11.100606 -6.511971 -65.880974 6.581539 -28.54565 -47.41318 -31.490135 -51.221134 -25.705292 10.170277 29.87679 56.425835 -24.214245 -43.93787 -2.1014984 -19.039133 7.4604473 33.092094 47.70681 27.571905 -4.3966026 41.211662 2.7426755 27.119331 -4.517229 -10.142194 -7.587887 -22.201273 -49.782665 7.5131774 1.493001 16.06977 -13.713154 44.375195 47.374397 -5.7475424 38.22128 36.620937 46.534348 -16.278713 4.0783253 5.286182 -10.943697 -27.184565 18.708992 -28.687454 23.189022 40.30888 -26.712646 21.336254 26.939308 -1.4332646 25.95943 -4.509759 14.550574 29.389387 -62.905064 13.04106 -22.422422 -4.11894 -48.863117 9.436645 12.824034 7.021405 -48.68471 -23.3258 -25.079937 26.651157 23.66578 -14.01156 10.75976 12.8406725 40.421387 -7.5592794 -8.259199 15.556558 22.252838 26.11803 -8.076871 -1.4540645 31.610518 -2.53417 3.7295434 -0.59607923 27.490406 8.262302 -41.569183 -20.10905 -10.065467 3.3086252 -13.552337 -12.280822 14.069807 39.268394 -37.669872 -0.16089448 -43.271282 2.8885634 13.816881 -21.283169 -11.649117 24.445196 24.776224 51.767853 45.69885 1.7837429 -0.71787786 4.6345797 22.730885 -78.53024 66.61242 56.337585 -14.546215 44.594753 42.92901 0.05627927 -51.29119 51.83578 55.34571 -9.51846 -2.6678963 2.758084 96.974464 35.252228 -24.210606 -11.16691 3.62049 41.10574 56.470276 -94.57353 -12.112135 42.685875 -63.14574 4.374765 1.2848585 2.4071145 -56.692432 25.51293 8.503268 -3.3294425 51.17646 52.10964 78.807175 -29.978212 -81.32489 10.743174 -29.465391 -40.920696 22.83517 -25.194843 50.69924 45.013607 -52.27732 10.214964 12.632985 50.316673 9.772804 12.071642 -18.986774 -22.283867 72.29761 60.347366 -41.04861 -51.00416 9.495594 1.6793656 -37.816643 12.363746 35.43823 14.018511 -17.306257 0.8269968 12.593446 22.335028 25.942003 58.17855 16.7947 -14.122855 -7.000169 8.711031 30.10349 13.6826 11.200328 10.6624 -22.986887 -10.993077 25.672543 44.701744 -4.80406 -13.531417 19.446905 4.393334 17.715672 22.677622 -13.35644 2.3504739 -3.4249377 -32.11752 9.855635 10.707388 -17.61416 -5.6427674 37.410378 -4.0255756 -0.46134937 39.38175 -34.401966 27.905891 -57.067333 10.39077 -22.378677 20.52122 -18.25724 24.679678 -0.5142274 14.451448 -36.538918 -28.35532 18.477623 11.662168 34.395206 -17.561201 -26.626608 -19.46175 9.763366 16.68546 0.37795854 -21.394184 11.193346 1.8419241 -0.47971547 -8.720555 -23.467167 28.868227 35.402916 7.473324 -0.7139199 14.756503 -1.472858 -1.5191511 34.45263 -36.883575 -5.785133 -8.897333 -2.075024 -50.240456 -12.343445 -4.029647 12.508831 15.844579 20.665668 28.800232 41.390293 -23.393318 -17.745281 -3.9170127 27.698372 19.60967 33.91282 24.97306 -8.115116 -6.437614 12.236964 6.197091 -37.842342 25.894318 -17.200281 0.66900134 45.409855 -10.235286 -6.319983 -4.9722342 46.46248 12.603512 60.131912 -2.861457 43.421913 -4.186343 -0.42902833 -51.8928 3.2635357 12.863125 29.410278 18.814072	Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine(2-) is the organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine.
6097	-1.4434028 4.117199 -2.4254448 0.6334127 -0.24127997 -3.2131157 -2.7359173 0.12650123 -0.576806 0.7527111 1.2042457 -2.4736054 0.1343793 3.5957165 1.5992032 0.34121436 1.3548594 1.4226128 -4.41946 1.7446415 -1.7113779 -1.1730056 0.6077733 -2.5934303 -0.3832052 0.0335221 -0.5921755 2.777345 -0.7341238 -2.0978355 -1.0747986 -1.5072713 2.160964 2.6689374 0.7313163 2.2750938 0.40685305 0.5304028 -0.8965597 0.44086578 -1.0450196 1.3114147 1.0072327 -2.131461 -0.9892955 -2.057304 2.1644032 0.18589818 -0.14122215 1.2165152 2.97923 -0.4057917 1.9000435 1.1231432 -0.9511628 -0.7099055 -1.4080433 -1.717006 -1.8505381 0.28428417 -0.43706807 0.9242215 -0.9935387 1.0244691 -1.2149016 0.17361006 -0.12870787 2.8320532 -1.1858001 -0.042581566 -0.29301172 2.2425437 -1.2249103 -0.42355573 0.62322986 -2.2761893 -3.0122027 3.9828067 3.545949 4.1826773 2.209025 -2.4980178 1.2114164 1.8320963 -1.3786687 -1.0411727 1.5652069 -1.6707411 3.2431974 -1.2323835 -0.46844694 -2.809638 -0.24848156 1.016956 -0.6866662 1.2894235 0.45054758 0.5952955 -3.0897045 -1.2984344 -1.6447026 -2.2171137 -3.7341928 -0.9858878 4.2062244 0.03504151 0.5703624 -2.3619134 0.47742286 1.3748602 -1.239183 -2.8561711 -1.9682148 -1.5673876 3.9174833 -1.9204432 1.9088676 0.039868023 0.9424478 2.7519195 1.1423025 -0.7817393 -4.5229006 -1.6727977 4.956491 -4.0320635 3.5737426 1.6247351 0.44750905 1.7663492 2.1169837 -0.77705485 -3.5537784 1.00089 4.666844 2.2646475 0.0005784333 -2.532691 0.21812782 3.8689291 -1.1967883 -0.7870734 -0.12592259 2.0417702 5.6864395 -1.0706925 -1.3333694 1.5019922 -2.7585268 0.70519423 4.476933 -1.6262686 -7.647474 0.70204 -0.5018011 -0.5902369 3.8419585 -0.22181353 0.77891016 -4.3595357 -0.65381885 0.56141937 -3.7393236 -0.27921098 2.1596272 -0.8453263 5.7517314 2.3935277 -2.97449 -3.4137678 -1.0386932 0.24060263 3.5749059 -1.3018732 1.4855253 -2.158964 1.7422982 1.5967467 -1.7666128 1.861323 1.6576005 -0.77702796 -3.1030312 -2.051129 1.8393866 -1.8644896 -3.369343 2.168602 0.24543408 -0.6783446 3.69408 0.35455957 0.098748595 -1.0784346 -2.8291922 0.0469532 2.6766038 -0.63230693 -0.5446978 0.19756892 0.46842155 -5.1064653 1.1437067 2.650666 0.9784168 1.0552409 0.58371997 -2.238601 2.8986146 1.5742846 0.700918 4.1398883 1.3272957 -0.056248613 2.7531586 0.5245429 -1.0216565 1.0043802 -0.7638209 -2.2824218 2.1423671 -5.751281 -2.0910232 -1.670437 -4.1942554 -1.9152203 2.584881 -1.6247779 0.87368715 -1.9891815 1.5767207 4.6244574 2.175027 -0.48095453 -1.5028453 -0.41687763 -0.06107305 0.28167468 0.35315934 -1.2186872 -0.16253893 -3.5133483 -2.4599116 0.9484693 -0.8394476 -2.1421254 1.8633742 0.23347902 -1.3744015 0.9194566 2.669689 3.5151083 -0.40674186 0.024680391 -1.5341973 1.0547979 2.389401 -3.069128 -0.21474746 -2.2079103 -1.0809922 -1.8611264 -3.8444467 1.1486441 -3.892315 -1.2802088 -0.44491273 0.5067786 0.7129476 2.2474065 1.7284956 -1.3924671 -0.28769007 4.338491 3.916965 -1.7296939 2.257859 2.7906394 0.10271448 -1.4382341 -4.3999705 -3.9425933 -2.037742 3.5617745 2.9977257 -2.134449 0.6483316 0.05417425 3.2261982 -0.17372876 -0.43008196 0.0115296915 4.8020763 -0.8398801 1.5672858 -1.8425994 2.3357506 -1.4495127 0.09721559 2.0850534	3-hydroxyindolin-2-one is an oxindole that is 1,3-dihydro-2H-indol-2-one substituted by a hydroxy group at position 3. It is a member of oxindoles and a member of hydroxyindoles.
5460257	0.4464481 2.082009 0.7737396 -4.048337 -1.5740287 -6.02331 -0.6510583 2.1526937 -2.0083208 1.5903671 2.2333655 -3.0986528 0.08731807 -3.3504446 -2.2675378 -3.8178256 -1.1065502 -1.0069578 -3.342842 1.6118282 -4.4335413 -3.930833 -2.164746 -3.6882546 -0.9864343 1.2447947 2.7556903 2.0389004 -1.3528979 -4.5229497 -1.8232336 -4.371141 0.10511675 3.2939188 1.9337971 1.2745233 -1.124938 2.7795475 1.176595 6.5496287 -2.881988 -0.37330794 -0.24066034 0.14605372 -4.2191715 0.6056825 -0.45079917 0.7401941 -2.5953772 2.2545424 4.391373 1.1128362 1.4564917 3.076859 2.9325118 0.35041562 2.4162438 -0.7013738 -1.6791929 -0.69699 1.4304588 -0.5820707 1.8312497 0.044260435 -2.9794345 2.7111418 3.3132517 1.377784 0.8423901 -0.31934112 2.2116463 3.269051 -4.859408 -1.3009053 -3.768243 -0.9745594 -2.5512457 -1.7641236 -0.3538813 3.2385004 -3.7258298 -4.7171874 -3.2615228 2.070945 2.755721 -2.3446438 -1.4812076 3.809133 -0.32658553 1.7126901 -1.4810752 1.4894078 -2.1183662 2.800243 -2.4759157 0.801691 1.0306544 -1.5374802 -2.398911 -0.3251181 2.3854983 -0.28597942 -2.644732 -2.8335154 -1.400509 -2.3121738 -0.6818562 -1.6177013 -0.2399518 2.3400617 -2.457838 -1.7063658 -2.817337 1.4404666 2.4420233 -0.9599644 3.0106845 0.8169589 1.5509776 2.014078 2.6793568 -2.238032 -2.2048428 -1.5336287 0.34783843 -2.7526367 4.9263678 5.271555 0.14228576 0.472534 4.653095 -0.3747637 -3.1331162 3.2263303 2.3414037 -0.20515338 -0.56298196 -1.2164234 6.7214894 -0.19586597 0.25637043 -2.1113782 0.34346065 3.8034468 4.760356 -3.681764 0.03350141 2.935932 -1.171138 0.07124915 0.7675916 0.7128309 -2.5723686 -1.1775036 0.38334614 -0.030004935 4.557624 0.75212264 2.6211002 -0.83384335 -6.016169 0.6588045 -0.65501297 -3.7382293 1.2148337 -5.5825324 4.825148 2.0770876 -3.3251147 0.73435855 -1.2903326 2.1687105 1.8027679 0.9552058 1.0878655 -1.6492584 4.0755897 4.1570735 -1.668297 -5.955599 4.026816 -0.9905881 -2.7258046 1.752443 1.2688459 -0.16613257 -3.0257425 1.2127521 2.3291674 3.2281508 5.6732693 4.5574675 1.1046916 -0.612632 -4.2489996 1.3172297 2.665953 1.8396237 0.8519473 -1.8528786 -4.6932273 -2.0793417 1.1594068 3.9976141 -1.058852 -1.3025643 3.1441097 2.4336882 2.649969 3.1609955 -0.3092382 -0.18948485 -0.008890271 -0.55437887 2.998577 0.29652566 -4.2137675 -1.838062 1.3825766 1.469107 0.7345134 1.0615236 -3.08539 2.2735238 -4.9224877 -0.09311949 0.031416044 -0.022111312 -4.123163 1.551903 -0.6069645 1.5329206 -4.2702737 -0.97456026 2.0806108 1.3546265 3.73932 -1.5258224 -0.107584804 0.73402643 3.7271264 1.0027533 -1.5858839 -1.2405999 1.6822386 -3.0071237 0.25360343 1.6961749 -1.8862153 0.5078569 4.8673096 1.6627023 -1.4526902 2.812045 -1.6188325 1.372081 4.1018705 -2.608992 1.7555642 -1.73838 2.0486224 -3.5426123 0.9397085 -0.5844974 0.30114162 1.6142701 0.5355067 2.3543918 3.5674336 -1.9321284 -2.1281576 1.4517561 4.5864606 4.0846815 2.7757585 -1.0597606 1.5755178 -0.451834 -2.6906097 -0.853331 -2.4403546 -0.67524093 -0.8044379 -0.96173656 3.0751436 -0.48538262 1.2036014 -0.19644555 0.7770316 -2.2880988 7.3740892 -0.2904365 2.018035 -2.387424 -0.8160847 -3.366217 -0.18171218 0.26248994 3.930798 1.763564	N-carbamoyl-L-aspartate(2-) is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy groups of N-carbamoyl-L-aspartic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-carbamoyl-L-aspartic acid.
10202829	-1.6684757 10.011874 -3.9969542 -6.4149156 5.0764832 -7.6357937 -16.363724 4.719158 -6.234398 4.3332524 11.530672 -8.965335 -0.45014066 13.493687 6.988391 -2.0725234 4.750955 2.691635 -11.934166 7.8723426 -9.261187 0.12528536 -3.771529 -9.19012 -2.4104576 -1.1096522 -1.5969669 12.413989 -3.567315 -5.8324237 2.8173437 -0.39709544 4.40731 7.198517 1.3519238 5.5605507 5.1476293 5.7154627 1.1274114 -4.462121 -4.755095 3.2866178 3.0718048 -3.7711232 -1.18483 -6.8033767 12.923253 -9.810248 -0.432839 4.530293 9.306214 -0.99050075 7.090889 2.754983 -2.9058194 -0.37628126 -3.914721 -1.8519771 -9.606181 -2.0152001 2.7713273 -0.38561267 -1.6626006 4.4163685 -1.5638826 -0.27491617 -1.1804054 0.53122354 -1.0018351 3.1744936 -0.3391209 0.6198499 -3.1217222 0.41457802 -4.088557 2.3838496 -5.5917344 12.631747 10.714968 10.826105 0.33704978 -6.148872 2.994619 3.2235448 -1.9898664 -2.9540365 0.1397301 -4.1132965 14.679111 -5.978355 -5.86997 -10.476567 -2.4075058 0.8433413 0.32155907 3.8289907 -2.1084745 -0.9074554 -8.545506 3.055187 -4.646765 -7.849213 -7.873847 -3.6307764 5.4218063 1.8422862 0.556847 -8.1964855 1.6343545 6.482472 -7.5054307 -4.230684 -5.5150814 -4.120911 12.956055 -7.944515 2.980993 4.47163 3.6403112 9.627296 4.549541 -3.9169133 -8.785205 -0.92978823 15.2724 -10.265482 13.85529 8.045406 -0.9600538 3.7081137 5.2226686 1.0524018 -13.704913 6.028343 11.543181 4.9389305 -2.319097 -8.368068 3.0689359 9.409605 -1.9632257 -2.56878 2.035847 6.8547487 10.622846 -7.877912 -5.781489 6.2746415 -12.017145 1.4366701 13.386456 -5.4220643 -13.105657 2.3179433 -3.3222647 -1.9274517 3.3976045 -0.1515243 4.142173 -10.767732 -1.4716676 -3.6820514 -12.347327 -3.2983925 7.5513315 -7.728302 14.109291 6.2179813 -3.1853447 -5.2968287 -1.5440832 -7.137472 10.678093 -4.4675527 6.940432 -5.4122334 2.2678826 0.15169874 -7.577355 2.1949406 9.9232025 0.51228434 -3.504507 -1.1344432 8.59961 0.82687455 -7.511986 5.1091223 -3.8493803 1.0671473 15.433487 -6.907283 -1.0076132 -3.1656346 -6.9041214 -3.416259 -0.04782197 -3.6535332 1.355129 -2.1256068 7.2348523 -11.050564 2.6220748 4.7016525 0.12019785 6.7249484 0.6304058 -2.9174783 9.363715 7.1574183 -1.6899531 10.740882 3.8812163 7.004253 8.2131 4.1181674 -1.0846419 2.6876352 -6.6858163 -1.9981053 8.188946 -18.191877 -12.254488 -7.6515093 -8.464006 -0.17526907 11.060519 -8.031553 3.387205 -4.6945066 -4.195608 11.554803 4.2228456 -5.6564484 -1.4962363 4.1598916 -3.431629 3.4502132 3.7905715 -0.5405283 2.82028 -11.132847 -8.359349 -0.81184494 -2.0192232 -1.7494859 7.8785524 0.39457113 -8.006542 2.6705132 5.2623158 8.851084 14.272578 -1.8384904 -9.444323 1.4030311 5.9651055 -7.090047 -0.22952637 -11.503 -3.8082712 -3.1276903 -8.794124 9.669881 -10.892632 -1.370012 -7.4672885 2.15919 1.5297991 8.734803 1.6532855 -1.6856066 3.2890925 9.566585 19.096365 -10.474778 4.401301 5.4995074 -1.3564878 -0.057935238 -11.745034 -9.842815 -5.8728127 11.901867 7.082702 -5.4089794 4.9641595 -4.29456 4.3837137 -5.777159 2.7358637 -0.029354386 10.84684 -5.720443 3.1446128 -7.9030023 -0.23340067 2.127965 -2.1421704 5.078772	N(2)-[3-methoxy-4-(morpholin-4-yl)phenyl]-N(4)-(quinolin-3-yl)pyrimidine-2,4-diamine is a member of the class of aminopyrimidines that is pyrimidine-2,4-diamine substituted at positions N-2 and N-4 by 3-methoxy-4-(morpholin-4-yl)phenyl and quinolin-3-yl groups respectively. It has a role as an insulin-like growth factor receptor 1 antagonist. It is a member of morpholines, a monomethoxybenzene, an aminoquinoline, an aminopyrimidine, a tertiary amino compound and a secondary amino compound.
56992651	-3.4561815 4.971529 2.4495213 -0.7028685 0.09927668 -16.194715 2.2196665 -1.2381091 9.699882 3.899209 -0.515062 -3.9512262 -8.108229 5.428212 4.0584936 -1.1606265 4.9029355 -7.8087983 -19.57324 8.765369 -4.9800835 -13.791971 -8.998228 -3.709497 -6.8084745 1.9226274 2.1020977 5.0360403 1.6972653 -5.5897007 2.3497534 -1.6719211 2.3221292 7.3971786 13.850722 0.546582 -4.4435635 8.037261 1.9065547 0.46441567 -8.712343 3.6201746 -1.4509234 0.5568272 -2.6371548 -0.52313715 -0.73252326 5.5656133 -0.6256768 17.47581 5.889826 -2.5245702 8.643674 0.764416 13.027607 0.5333422 -3.4550118 8.799056 -2.7650032 -1.4849024 4.1174397 -5.7533855 1.6190422 4.358885 -5.6548405 0.55662614 4.189594 3.9818933 -0.861851 -6.3551116 0.85601753 3.6153798 -10.034248 3.2165964 -0.12108173 -5.820919 -14.44762 8.579214 0.12573528 2.1819196 -9.046736 -5.9623117 -4.7905245 2.940389 4.7434683 -2.5114293 7.1515594 1.2843211 6.5580235 -2.4533641 -1.7423291 0.03769697 -0.36547372 3.6459274 -1.9328243 -2.9164605 7.1552916 2.6017995 0.5926475 -3.4614651 8.189346 -1.5010539 -11.1937895 -0.43487138 8.274847 3.117076 -1.9479232 1.1608095 0.97966075 4.346286 -6.973266 4.844241 2.7229288 -1.5471663 11.652601 -8.421581 -2.5424266 5.1038647 8.153813 6.471145 6.9675555 2.641585 -8.330764 -3.398333 5.580121 -15.42228 13.97416 6.7072396 -10.798882 6.9836445 -0.07607746 4.271041 -11.347644 14.046901 17.180044 3.1462646 3.6474404 -3.095138 13.758374 11.61399 -6.1997833 -0.4694088 2.589112 3.5742908 17.208113 -5.9727964 -6.5437946 13.138688 -10.804589 1.1339139 6.509482 3.2369332 -8.381016 4.0777206 0.32017392 3.2635226 15.210184 7.3227277 16.115828 -4.50941 -15.194187 1.3788561 -7.1580086 -0.66793835 4.446071 -2.1097567 22.215532 7.024058 -9.707724 -0.33011967 6.9532647 10.059154 6.3185577 -0.601587 -2.7471354 0.16744085 10.535022 11.075677 -2.802155 -1.7177007 -8.806937 1.3394964 -8.406212 0.3101114 0.3580064 -3.4179366 1.56123 -5.9603143 2.8621895 -0.56902623 5.8766756 4.435545 2.6286879 5.1268387 1.2723954 5.303248 1.8320382 1.0946119 2.073747 1.7349929 0.5873835 -1.2877051 4.41593 11.110479 3.627031 -0.37784004 -1.2592254 0.7607328 0.15939504 5.9100933 1.8905395 -1.9615644 -5.7258034 -2.777895 -4.1831794 7.0528474 -1.5218174 0.41608515 3.456501 -4.597557 -1.4603928 -0.3403611 -1.0293424 7.93821 -3.493579 -7.6951547 -7.6657834 2.7350779 3.2879367 3.8753905 0.015179172 1.9298505 1.6398311 1.4105377 -2.3379977 0.9958684 7.7843237 -0.80807924 -11.224553 -5.307433 -2.8983874 -0.6495757 -1.3390839 -1.9727739 6.82721 2.0315335 1.8667982 -5.4199967 -2.3350782 -2.6756182 3.4007235 2.9400802 -5.4499297 5.781832 5.0256524 6.727253 0.60962427 -11.349317 -4.7516527 3.7562063 -6.076661 -4.530863 1.2202402 -1.0008357 1.1789484 -2.3124819 5.700207 4.589789 8.731659 -1.5547241 0.8888958 -0.5150638 1.200799 1.1636461 11.704967 10.734146 -1.7165728 -5.096515 5.823711 5.657338 -0.9604038 -1.906851 2.7103107 0.9277991 7.6660423 -7.2989135 -4.9059386 -3.2906322 10.112302 3.1655002 4.315393 -5.7352357 14.266169 -2.0785935 2.434103 -13.06806 -2.0095696 -3.1322622 6.5215383 3.1589105	Alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine is an amino disaccharide consisting of an alpha-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->4)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
45266768	7.7717524 20.877707 6.1740484 -7.0553484 5.0403438 -24.435955 -4.85598 15.656171 3.1086595 15.261595 19.733673 -13.177467 -0.6122554 8.471968 6.380373 -11.062623 7.0179996 0.19439486 -32.01353 12.510617 -20.474102 -17.91743 -18.715734 -15.815997 -18.001379 7.8457007 4.8481593 18.700405 -8.367162 -15.594766 -2.0230026 -3.680738 1.3544638 15.337623 21.588333 9.969458 4.7610974 18.959808 0.13766167 6.070015 -12.859365 -2.4072812 -3.8824298 -7.6118045 -17.507765 2.9207168 9.495293 -1.1516575 -5.5230155 6.938604 23.88418 -0.44191673 14.937951 10.576384 18.585457 -5.4638934 1.6453079 -2.100256 -9.5294 -11.854407 6.1360564 -11.985821 8.091867 13.582917 -3.7526224 0.15749988 8.566007 2.2931602 6.3060184 -1.7260981 2.137579 7.599405 -19.172255 6.612981 -2.1968882 3.0052843 -19.143023 7.9554343 6.628929 6.8073215 -8.79826 -11.381648 -0.59632206 8.650349 2.8393347 -2.7615306 11.329916 7.9893484 15.352111 -9.331231 -4.1732984 0.008339256 7.4718337 2.7936096 -9.220838 0.19361922 14.518713 -2.1840518 4.8197846 2.8136792 10.231629 8.1077795 -11.045917 -2.0191174 -4.2031827 -3.2470706 0.4246062 -2.3940585 8.91635 21.476171 -19.181469 -5.828953 -13.844938 -3.2217245 14.6184435 1.2568028 -4.2919807 1.3066213 14.374698 13.6039 20.942785 -3.3531067 -22.608952 -0.94207555 13.4740305 -25.853527 29.639532 17.332653 -3.321428 21.410347 13.741389 -1.1179123 -17.580515 17.9626 24.396746 1.3048602 8.803302 -1.4474802 26.99927 16.184278 0.30352378 -6.47477 4.8520193 17.454678 27.027771 -22.965767 -4.2533994 27.251553 -22.075342 1.687791 14.603056 1.1063294 -23.800066 0.42677113 -4.8282495 4.7398815 16.874395 19.904182 23.354486 -11.045578 -14.804 5.026417 -19.138058 -10.968903 10.567416 -12.064163 25.533388 13.015339 -18.674065 -1.010637 6.0061045 12.854879 10.864026 -6.8276577 1.879532 -6.505807 24.124727 9.349359 1.2281699 -5.6699147 2.0248692 -0.35530114 -7.717919 -3.3749259 11.854694 -0.2753199 -4.0173907 -3.5043392 3.944766 -0.39226714 15.049063 13.765842 3.497831 -3.164898 -7.4002495 6.2305155 4.353607 -3.1063979 -2.1823523 -1.3091412 -9.419598 -10.817221 11.449023 16.665205 3.6781902 4.138275 3.257653 -3.548543 14.178229 12.36083 2.1061869 3.7934513 1.8251021 1.8888025 0.21385579 8.900581 -2.726764 5.3381357 13.337737 -0.8393309 -3.1677582 -5.80083 -10.02599 7.2766356 -17.3439 -9.059396 -5.0494914 -1.0916736 -0.28830725 -1.6564213 -0.6961452 12.839496 -5.234467 -7.1632833 2.586624 1.4650489 19.09774 -6.554267 -3.234123 -6.103415 6.9474664 -0.13777207 -1.331615 -7.913572 12.089397 -0.41515732 1.8221985 -4.9232616 -4.0613847 1.6105442 15.461436 8.342666 6.1506715 0.50518 -1.5573553 6.599203 6.892457 -18.93397 -5.8289914 -4.925479 0.24150711 -8.949068 -3.4528325 -4.9672794 6.1197386 -3.4887352 7.918527 3.782029 11.558417 -6.2323055 -1.4762408 6.7850385 13.963927 0.014008056 21.291737 6.4827647 0.27193168 -12.183497 1.7044097 2.4775681 0.59396017 -5.4839387 -10.429502 1.3723422 14.495302 -7.202967 -0.21959266 -8.526997 8.880812 -3.113477 16.796898 0.39042845 14.708384 -6.24424 4.573533 -14.947594 -3.581965 9.318312 6.208655 7.171822	Cis-3,4-didehydroadipoyl-CoA semialdehyde(4-) is tetraanion of cis-3,4-didehydroadipoyl-CoA semialdehyde arising from deprotonation of the phosphate and diphosphate functions. It is a conjugate base of a cis-3,4-didehydroadipoyl-CoA semialdehyde.
134692036	-4.037449 5.2956915 -3.9653554 -5.8007474 1.4884022 -7.55318 -7.2873235 3.3890023 -4.2620144 4.429885 11.384588 -8.199924 1.5896823 7.797892 6.9000545 -4.94479 2.4886138 -1.5957032 -14.070137 8.531132 -6.4297447 -3.955725 0.30111742 -7.4228625 -2.4509845 -0.9821037 0.9120773 8.050739 -3.269263 -7.9954634 1.6117113 -0.1955944 0.6500477 11.155019 2.4880962 7.595304 0.7770355 6.3966255 3.1226208 -1.7230625 -1.2944498 5.124866 -1.9210625 -4.446753 -1.6507219 -5.2794814 8.935591 -7.6310616 -1.0303389 8.001708 8.450994 -0.5899292 7.223811 4.9801326 2.7173998 1.4800425 -1.841892 -1.3489038 -6.457958 -2.5186727 0.6342511 -0.24273917 1.0168117 4.6475124 -6.068596 0.98768985 2.4342215 0.24438953 0.0995734 3.4070675 1.1249406 0.6722052 -8.271038 2.1351366 -5.919848 0.65291667 -8.980741 5.9446063 8.823027 10.953987 -1.7592703 -5.087869 -1.138731 3.222569 1.4432225 -1.5112786 -2.9134464 -0.026008993 9.411943 -1.614933 -5.382085 -4.373595 -2.2947626 5.1370497 2.4513996 1.7395158 4.936073 -1.9506469 -2.2861571 1.5884535 -2.7648625 -5.3139224 -6.297712 -1.311461 0.9202619 0.85780466 -1.4791937 -8.687265 -0.08349761 5.6870813 -10.468298 -3.9284625 -8.103543 -4.345747 5.84534 -2.7629275 4.470807 7.537641 -1.7062932 8.450704 6.4098887 -4.322087 -3.7726755 -3.095844 11.276763 -8.08896 14.461489 5.0221214 -3.2399068 5.9379005 8.543442 -0.26900104 -12.376554 8.723963 7.614586 2.0148678 -1.5559952 -5.529754 6.136467 7.3939276 -5.4896636 -3.7487524 -3.6682935 2.1479743 9.782857 -8.864078 -3.8808866 4.25166 -9.263482 1.2867953 9.19646 -5.0381336 -9.900893 3.649745 -0.5214532 -2.4935076 4.5440016 -1.5580338 4.7460346 -9.422144 -5.2152405 -2.4797633 -9.75495 -0.4668672 7.457599 -6.9008574 11.865669 8.888363 -6.271839 -2.5420582 3.1211624 -1.2249391 7.639274 1.1092972 4.2714596 -4.808674 7.522814 5.867176 -6.648102 -1.779726 6.9580574 1.7754178 -2.888525 1.7129517 5.422362 0.9160862 -7.0492735 6.2495646 -1.7043378 0.7276815 9.202388 -2.4321828 1.6414969 -1.7036747 -2.088127 -4.669605 3.2853715 -2.029698 1.2184578 -1.1868505 1.5562527 -10.120544 3.9179535 5.3480687 -1.3788018 3.3344939 0.37512356 2.0211256 6.994855 6.012978 -4.0884724 8.258465 4.2397733 3.9753163 6.97106 5.5283165 -3.1939297 5.912284 -2.503307 0.111785784 2.3802614 -9.370088 -10.625607 -0.41057026 -6.66063 0.14609599 8.706933 -2.8035576 2.089104 -1.1949265 -0.2071254 12.027359 -1.9395701 -5.7998524 -0.7539424 5.8398385 -1.3278112 -0.3922063 0.3990462 -0.24941115 2.6991444 -2.6988995 -1.8248941 -2.7099671 -3.7014825 -0.36277172 7.1263227 -0.68470764 -4.6235204 1.8795643 2.094212 5.2663536 9.513832 0.7965463 -8.128961 0.6428627 4.3899817 -3.941323 3.5394645 -5.758641 -0.51083463 -3.2386384 -4.715431 5.292932 -5.082952 0.46890926 -2.2250247 4.715498 2.3767595 5.775916 0.9635183 -3.5510798 4.8375325 9.613306 13.004279 -10.043331 2.8641431 4.4733624 4.7040873 -0.47178283 -11.402536 -6.1279674 -4.122196 9.66689 7.2938395 -2.9843564 8.582712 -2.0347495 4.8832006 -3.6356945 6.055747 -2.761345 7.8993645 -5.460891 0.35266483 -7.7559285 -0.07269669 4.444175 2.7715702 4.543372	Orthosulfamuron is an N-sulfonylurea and sulfuric amide resulting from the formal condensation of sulfuric acid with the primary amino group of 1-(4,6-dimethoxypyrimidin-2-yl)urea and with the primary amino group of 3-amino-N,N-dimethylbenzamide (1 mol eq. of each). An acetolactate synthase inhibitor, it is used as a pre- and post-emergent herbicide for the treatment of grasses and broad-leaved weeds in rice crops. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor and a herbicide. It is a tertiary carboxamide, a sulfuric amide, a N-sulfonylurea and an aromatic ether.
5368008	-1.1923146 -0.2926805 -1.6249311 -1.2956134 -2.2177403 -1.0126997 -0.041184574 -0.8365143 -1.6180973 2.0540447 2.9250615 -2.4749024 2.5835526 -0.7529624 1.4998277 -1.4022294 0.1608876 -2.9314153 -5.103973 3.3929398 -2.3530784 -1.8083152 -2.6624575 -2.856991 -2.9943306 -0.5433072 0.9126732 4.125705 -2.280352 -5.5088134 -0.6262994 -1.2896148 -0.69997364 5.3244777 2.7207105 2.4119954 -1.7436404 2.3456533 1.9376292 1.4203633 0.021713702 2.0808816 -1.272117 0.9777863 -1.6413549 -1.8736677 2.5956967 -1.6248851 -0.63500595 2.8981051 3.992726 -1.3023418 1.5475271 2.2710447 4.2538695 0.42611408 0.9500481 0.6708786 -1.0120363 -1.3667355 0.66240156 -2.5190058 2.567054 5.1804347 -3.2182813 2.1986709 1.2515173 0.40548593 -0.79193753 1.0808879 0.38530222 2.6658852 -5.605513 -0.10352737 -2.2081988 -0.07812679 -4.8226 -0.5169321 1.0276408 3.7615364 -3.0516288 0.08723214 -1.3330601 4.683504 1.0396366 -2.738026 -0.30829713 -0.14090715 3.2137346 0.57287776 -2.9422135 0.8616104 -0.20528753 3.9621272 0.016270682 1.0678738 2.2349713 -1.5507376 0.6512724 0.26060784 1.6559247 0.21808805 -0.57482153 -0.49430728 -0.33922073 -1.1353534 -0.4661469 -1.5887756 -1.3448689 4.0539684 -1.8045819 -1.2633443 -4.694108 0.1308695 -1.2946087 -0.71217674 0.97534484 2.1378956 0.37930912 1.7370741 -0.17404795 0.12556286 0.9318411 -0.6302925 1.6801885 -3.068553 5.6111197 2.5987122 0.3882963 2.8153875 3.3105936 -0.60952973 -4.0272274 5.0629373 -0.66963613 -1.6907252 -1.6748184 0.16673395 4.9918866 1.7906374 -1.6607565 -0.72905976 -1.4359874 1.2778208 4.2235923 -4.6597238 -1.8881048 2.7186766 -2.875507 0.543619 -1.2607971 -0.5751742 -2.4874697 2.3015015 1.5425929 -1.2244599 -0.27408937 1.7607402 2.6711514 -2.2583652 -4.7057047 -0.23616177 -2.6891215 -1.5167549 0.73799855 -1.7809848 4.56256 5.080901 -3.539515 -0.32650006 -0.080231175 2.6347866 0.71908844 2.0969636 -0.36625075 -1.556333 4.6859937 4.5831094 -2.629802 -4.2582994 1.5265037 0.24098563 0.3565557 1.5869719 0.8528687 1.3078445 -4.0248566 1.410386 0.4746851 1.7194425 3.3529732 1.9946791 0.7656188 -2.0309293 0.56403893 -0.5938245 1.1938078 0.57056844 2.577835 -0.43432516 -1.3813857 -1.5071558 1.768192 3.5078325 -2.0468206 -0.84357995 1.096867 0.40677673 1.6654984 1.064542 -0.76825047 0.3399151 1.3465691 0.21885173 2.0565135 3.7746577 -2.937497 2.2280967 0.58418506 1.7070129 0.5836145 -0.6570753 -1.1604171 -0.17207898 -5.1334085 1.7556651 1.700791 0.30666158 -1.7105957 2.218735 1.2928202 3.0379298 -2.6529422 -2.0398576 1.397356 2.02625 -0.61867696 -0.46897727 -1.2853184 -0.21130311 2.5871384 0.97617096 2.7255433 -1.6714289 -1.2254616 -1.2664177 2.3078165 -1.8953464 -2.3797348 0.82831275 0.69824636 1.2004169 2.7402043 0.6239715 -1.2046287 0.7257445 1.0513185 -1.7642858 0.17046414 -0.095379464 0.9291023 -0.8370664 -4.041107 -2.1341665 -0.82222843 1.008009 1.0426974 1.8813044 3.8159478 0.38000566 -1.0163579 -2.424147 2.0505192 3.756774 2.633001 -4.9039645 1.0770195 1.7030107 0.7352656 -1.1754866 -4.002589 -0.9424871 -2.4940407 2.2528257 4.2648168 -0.8531348 0.8700293 1.4949317 1.4143409 0.8328857 5.5229325 -0.48866165 2.4947891 -3.2847023 -0.5491707 -3.5387657 -1.0318162 2.0285382 1.8397033 0.519897	Butocarboxim is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical and an acaricide. It derives from a 3-(methylsulfanyl)butan-2-one oxime.
19395	6.471245 8.834185 2.4392946 -0.8336859 3.2423754 -2.1056657 -1.8985684 1.9667811 0.0017209649 4.518183 11.066782 -6.4172626 5.2223377 5.2720423 0.9116218 -3.095945 3.2802873 -0.10935861 -8.907167 7.368511 -2.9377053 -0.8030796 -3.1469078 -3.3175778 -6.6078634 -1.1842868 -1.9632608 5.2923417 -4.310281 -5.4782104 0.15259098 0.6776352 -4.2621794 5.3833137 6.8749876 1.2183368 0.28740105 6.543783 1.223681 -2.40526 -1.3854679 2.821474 -3.2357848 -4.3462934 -4.5552974 -0.9596727 3.065484 -2.044212 -0.52992916 0.14531487 8.267821 -2.0281386 0.64218724 4.0454216 4.4645557 -5.2308784 -0.8584361 -3.6322296 -4.756657 -2.0215504 -0.053915683 -5.6517596 2.7858872 10.788726 2.566005 0.8529084 -0.64805603 -2.6038818 3.5189226 1.7832859 -2.5391855 -1.658836 -6.0269675 3.9682393 0.12835597 3.9489462 -5.340642 3.6420085 0.9789585 1.415709 -1.1329639 0.2601998 -0.017966375 2.9824312 -3.5529761 -0.047214456 4.893581 1.8469738 8.172076 -4.0548067 -1.0501908 3.3063598 3.1130888 1.0304195 -1.7129084 1.8901502 7.1983643 -1.9421756 7.8713975 1.4321444 2.3073473 3.673924 -2.4987683 1.7095417 -4.9707546 1.0805875 5.5565763 -5.295918 -1.7077531 10.608677 -4.8404374 -1.755537 -6.0884852 -0.7256266 1.3673191 3.0103397 -2.520383 0.7134419 3.0499527 0.07448012 5.997115 -0.13336629 -6.5105295 -1.1058995 5.9420924 -8.645915 9.066019 3.6517975 3.5651762 9.167846 5.653587 -1.4727017 -6.832116 8.081576 5.7934747 -0.5682358 4.262012 3.880489 6.604034 4.906568 -1.2189975 1.6110044 -2.8474965 -0.64579165 7.12485 -4.20867 -0.5809476 8.310975 -4.330606 4.487582 1.4428985 2.3135712 -7.0964694 0.65129477 -0.9828779 2.7612114 1.8473816 8.776443 7.9502416 -3.0178258 -6.683884 -2.0416515 -9.885192 0.5037593 4.0329022 -2.0262394 8.884246 5.327488 -7.8064923 1.46048 5.6342864 5.757988 1.9032495 1.5663145 -2.247587 -2.2176034 10.686993 3.828398 0.31108856 -1.2675579 -0.9225951 3.6043453 -0.14817047 -0.12858436 3.6452646 0.58317333 0.2797872 -1.2738259 0.25258505 -1.4476804 1.0007553 4.684373 -0.5865292 -2.148266 1.6426564 0.94678545 1.3581444 -1.6548519 -1.3115124 1.6056734 -2.8840559 -1.8799609 2.4382186 4.3186173 2.8456764 1.2177411 -0.01629839 -0.4274035 1.8249707 5.727882 -3.056852 -1.720253 2.022614 -0.019014135 -1.9191341 4.8831973 -2.2146811 3.8238685 6.4996696 -0.32380325 -3.1274614 -2.2351437 -1.8327173 1.5582983 -7.7888103 -0.2250968 -2.4943154 -1.3520012 2.351785 -1.7925286 4.685991 4.279558 -1.2788323 -4.4933496 -0.66304576 2.7246637 4.8331685 -2.1259239 -1.3380351 -0.70502084 2.6676095 0.16480337 5.8773694 -2.8286002 0.631111 -1.5916631 2.8285632 -3.6642134 -0.39726043 2.143064 -0.23734234 0.39982843 4.703338 -4.6834717 1.342227 1.5556959 -1.47658 -4.802192 -2.4096413 -0.6455353 1.1306651 0.9560739 -5.852169 -3.93644 5.562663 -0.9753678 1.1224316 0.35680974 3.2418387 -0.0828304 2.1126735 -1.5171963 5.874161 -3.5677962 6.6216903 1.2782495 1.7564285 -5.258808 5.6333423 -0.65924186 2.7205057 -6.2552195 -8.00547 1.8191973 4.289166 0.08633825 4.5780063 -5.0321836 -0.11539513 -1.2889991 2.8477829 1.2657542 3.130701 -3.2561462 4.918751 -2.7476835 -4.88048 3.4263315 -0.6791124 3.535293	Sulfotep is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a dithiodiphosphoric acid.
135398708	-0.8775865 4.8418803 -3.7745368 0.23808855 0.15220387 -3.3598413 -2.0529566 3.7582982 0.17343515 2.68263 3.1633983 -5.0578537 1.0612146 5.1890016 1.7289252 -1.6127162 1.4859382 -0.553241 -9.821347 2.2942889 -2.7477455 -3.4640276 -3.268444 -1.945461 -2.550263 -0.22885574 -1.3318174 3.0132294 0.68795836 -5.8086333 0.74872196 0.21027014 0.9265325 5.670606 6.0035915 3.8207912 -1.2111385 2.893678 1.9511555 -2.07088 0.7274542 0.06386936 -1.0023568 -3.223251 -2.4981322 0.98580813 1.8053421 -0.611974 1.1996957 1.0382783 3.0219803 -1.9153354 1.7012887 2.3314986 -0.032477304 -1.4497187 0.6080177 -3.725834 -2.4288702 -2.381574 -2.0798526 2.2921426 2.0102017 2.4263613 -4.323915 1.9433273 0.4857807 2.7885993 -1.4361485 0.888665 1.3790408 0.06817187 -4.5314198 -1.2819937 -1.9122458 0.53981644 -1.7876747 3.9156063 4.625674 4.6166067 -1.2618269 -3.3507037 1.5207367 3.5229561 -0.467906 0.35523188 2.2294226 1.3251144 2.0281422 -2.8147833 -2.348269 -0.68786585 -0.10463607 0.02777822 -1.8574498 1.2659395 0.51534724 -2.204646 0.03960821 -0.43460536 -0.037938185 -2.6091156 -3.5105777 -0.023404129 1.5718557 -0.36157936 3.0997496 -0.5480789 0.33814397 0.52303153 -4.7738605 -1.3208658 -3.6126473 -3.2113066 4.86108 -0.6169317 2.0121543 2.0420418 1.8357852 4.3367143 3.3726223 -1.1420335 -5.3620696 -0.74899805 3.8318326 -3.1538677 7.358182 1.7155082 -0.7973243 3.6044552 5.0964026 -0.14196509 -6.232858 3.6366398 6.334078 0.34368622 1.5536809 -0.95628583 4.533432 3.9980726 0.9928076 -2.5476947 -0.173722 3.3770213 3.9061565 -0.055575468 -1.4893029 4.9210486 -5.200408 -0.8933602 4.060452 -0.3111339 -9.412409 -0.18891862 -1.4498678 -1.45114 5.289739 0.09682129 1.3445547 -4.431912 -0.23713332 -0.030515324 -5.901556 -1.8321867 2.5486035 -4.6131315 6.6229916 4.885338 -0.55287975 -0.46472895 -0.031054482 -1.1947176 4.132005 -1.4758811 2.5184178 -1.5218458 2.9370897 0.22560935 0.83922076 1.2304052 0.3420018 -1.8170264 -0.07745671 -1.9033955 4.228751 -2.1222422 -2.6955118 2.2522206 1.0505166 -2.1850066 7.05137 1.5850986 -0.11747121 -0.60609025 -2.1572032 0.5522049 0.27622283 -1.9994371 -0.7158699 -0.8353024 1.6839374 -4.310157 2.9621909 1.5989057 1.8580229 1.8649536 1.6547465 -2.5869696 3.7119956 1.4746978 0.039868403 6.268199 3.8693342 4.2630215 4.031743 1.8394624 1.8908019 4.632913 -2.0442185 -1.1244521 -0.68867755 -8.395135 -3.079836 0.48075604 -4.5904703 -2.474067 2.0777056 -5.4248343 0.2588599 -2.9221735 -0.23184279 4.009272 -0.98649454 -0.33559662 -0.37371302 1.6216612 1.3151954 -1.5368773 2.6438932 -0.44332838 1.4856752 -3.974687 -1.9368627 0.1536282 -1.5835863 -1.2842056 1.8592286 0.0025446415 -0.09539652 1.491877 3.07379 0.09518294 2.5098433 3.4077756 -0.10333659 1.8426305 1.9310637 -5.132341 0.53990114 -2.5815597 -0.042990234 -1.767839 -3.0304635 2.1682205 -2.0057185 1.4883125 1.7035482 1.2983651 1.0707005 2.819432 -0.6936526 2.2057815 1.164155 1.130424 4.088359 -2.7573104 3.0926485 0.3350467 0.4801047 -2.5423148 -2.998773 -2.46749 -1.1387846 2.4966154 1.6324624 -2.843054 1.1125965 0.22070353 1.0446339 -1.6377327 0.7213271 -1.9435012 3.6884103 -1.7364717 -0.83414567 -3.5660868 0.5677013 2.2098124 -0.59873223 -0.48378432	2,6-diamino-4-hydroxy-5-(N-methylformamido)pyrimidine is a pyrimidine derivative having amino substituents in the 2- and 6-positions, a hydroxy substituent at the 4-position and an N-methylformamido group at the 5-position. It is an aminopyrimidine, a formamidopyrimidine and a hydroxypyrimidine.
118553	-1.2629398 3.3490481 -1.8744632 -3.4339917 0.7319373 -5.123679 -2.816436 2.488993 -1.7289112 1.5271902 2.4490018 -2.9542646 0.704472 -0.4318984 0.90201795 -2.9694898 1.543391 -1.1490341 -5.637884 2.5637465 -1.6497877 -2.853654 -0.99689573 -3.5178416 1.0466979 -1.5411773 1.0674026 2.850602 -0.87803036 -4.6468325 -0.62852603 -1.5562528 1.306684 2.2748566 0.48334256 2.9031796 0.9803183 2.4107652 1.2315801 2.1244984 -2.6810007 2.683552 0.91629416 -2.4214554 -2.9085202 -0.67596024 1.9458028 -0.48503298 -1.8968624 3.0702298 4.455674 -0.0353439 1.4889307 2.4076533 -0.028893083 -1.1381351 -0.45818764 -2.0481398 -2.923974 -0.7057605 1.0999452 0.5499002 0.9004903 0.38320568 -3.2245116 3.9602315 1.2200854 1.1367464 -1.3149525 2.0684228 1.3608905 1.8773504 -4.4930882 0.12924552 -2.3119562 -0.33863905 -3.1667035 1.1943393 2.7531972 5.1200614 -1.5756379 -2.83266 -1.5541614 2.3411515 0.3853377 -2.0764186 -0.11396682 -1.1162287 2.5009203 -0.11917018 -1.9149337 -1.666755 -0.86775255 3.129506 -0.31111473 -0.02001144 1.1981769 -1.1858566 -3.7874515 -0.5318512 0.41554266 -1.2922839 -3.263759 -1.4213421 1.1822535 -0.6202523 -0.2959002 -3.2165468 0.11034008 1.6984984 -1.6890696 -2.1009986 -3.0286644 -0.3006165 3.700846 -2.5086443 3.519415 2.7102609 0.40439388 3.939458 0.42716146 -1.4272847 -1.6508327 -0.49657434 3.3698757 -3.5369134 4.59161 3.5495815 0.109833166 0.8396463 4.3392897 0.87659055 -5.3814 4.2739997 3.3650014 1.0940837 -2.3023643 -2.6249905 3.7411754 4.1661534 0.23405573 -1.8125229 -1.0094697 1.8135757 5.707541 -4.9480104 -1.4803269 2.609838 -4.1275544 0.26005447 4.0345955 -1.9209348 -5.454711 1.4977546 0.26805222 -1.2651088 3.16084 -0.15060095 1.9578193 -4.276363 -3.387798 -1.3452393 -2.6815343 -1.6123327 2.8722327 -2.8547823 6.45084 3.1934874 -4.054253 -2.3271196 -0.68663573 0.42817628 4.3220153 0.38129002 2.1577532 -2.6620138 3.8249948 2.4197483 -3.7214694 -2.1178997 4.0525107 -0.9547212 -2.9157772 0.6400706 1.5757669 0.6835387 -4.4313416 1.2703719 -0.6719411 0.34135026 4.5967913 -0.5242256 0.23623323 -1.2751431 -3.2422676 -0.83018965 2.7452729 0.7245745 0.32455635 -0.33231643 -1.6831734 -5.164415 0.05714567 2.765625 -0.6943255 0.17925256 2.2513578 0.2684152 3.3298736 2.743974 -0.669595 3.6411014 0.5786591 0.32007802 3.4921992 1.4858888 -2.6319923 0.5915745 0.23128666 -0.3654809 1.3087698 -1.3965518 -4.95644 -0.25807637 -3.971687 1.93352 1.9922231 -1.1498399 -0.6363883 -0.24882129 -0.23773317 4.313448 -1.5449708 -1.519789 -0.7386472 1.8287151 -0.24925205 -1.1440264 -0.14914477 -1.0066645 1.304277 0.03840199 -1.9035752 0.10627651 -1.0067325 -2.9757495 2.2320654 0.37855914 -2.410932 1.3215512 2.6289537 2.455561 1.492938 0.22093095 -2.563961 1.4785607 2.7214005 -2.3735323 1.6782447 -3.448298 -0.45791453 -3.026032 -2.5984294 0.5541877 -2.0168488 -0.12338705 -0.4288404 3.215609 2.0290227 0.56373674 0.58620626 -0.8605944 2.667195 5.2744436 3.8818893 -2.7063966 1.0630385 2.7438786 0.2594108 0.52646303 -4.3639827 -2.9780037 -0.7842773 2.2470417 1.9537503 -1.9733402 2.6969957 -0.43020532 2.2014353 -1.8916574 3.6582007 -1.0255979 3.1341863 -1.5839121 0.7424641 -4.0221753 1.4434309 1.0338982 1.2670101 3.3092349	NP-101A is a member of the class of benzamides that is benzamide substituted by an acetylamino group at position 2. It is an antibiotic isolated from Streptomyces aurantiogriseus and has been shown to exhibit antifungal activity. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It is a member of benzamides and a member of acetamides.
135398505	0.56908906 18.36906 -11.715468 -3.9853377 14.263335 -11.174794 -18.034622 4.917395 -12.928521 8.2459135 12.4655695 -14.279772 2.1055548 36.588646 14.267503 -13.727628 5.0751967 2.7090733 -17.14301 12.442513 -5.8109326 -6.3011427 -2.9987109 -6.684325 2.0150783 3.6826239 -7.224648 12.083059 -1.392989 -15.200141 -6.5752873 0.9282619 9.602991 4.7128267 2.6460805 8.603582 4.425175 7.3847995 1.6636049 -8.783951 0.85124654 9.198766 5.376711 -9.465352 -3.296653 -2.5847464 21.78113 -14.650247 0.17690732 -4.02231 15.462006 -3.4952698 11.405164 8.618113 -3.628735 -0.22537474 -12.3909025 -15.611939 -13.2722645 0.09315306 6.302247 -1.678897 -6.961974 -1.4115727 -6.3609695 7.9755406 -12.459234 0.25035906 -13.815261 4.8625636 2.8304706 3.7138147 -7.857972 -7.864812 -4.9198246 -1.5402677 -17.595716 13.98598 14.180128 17.586601 12.663935 -10.151686 4.219424 -0.84977615 -10.035662 3.0953202 3.2968366 -8.279168 13.385402 -7.261806 -10.351568 -18.0336 4.32022 -3.1654963 6.2571764 5.5863934 -3.5758853 1.2112498 -18.595482 2.1551347 -6.9661655 -17.384817 -12.2460375 -4.523776 10.898291 3.9464104 4.315083 -10.696509 2.2225528 11.048448 -6.250201 -6.947404 -16.23096 -11.673935 21.345495 -5.1189785 17.488401 -0.7861934 2.424097 20.217943 15.879412 -12.130461 -12.62147 1.6783878 24.173103 -22.966084 18.231722 9.810674 0.7542163 9.031689 14.207643 0.55772483 -20.00225 0.39351213 25.01891 16.126724 -5.1560454 -16.311491 4.176315 18.320976 -7.443701 4.4240465 8.820596 8.20406 26.162598 -9.380365 -5.5197506 -0.0865222 -16.190786 6.788786 26.382637 -13.866359 -37.818233 3.8048437 -10.8986225 -4.542129 4.978863 -0.6471652 5.91047 -25.293623 5.5788503 3.7532957 -8.275046 -6.1409197 19.900482 -7.974866 23.602924 5.326417 -0.7035566 -1.5033836 1.5004054 -3.6635902 17.297516 -1.6944152 11.330253 -4.9576125 9.442301 -6.894632 -7.190447 5.110908 17.58444 0.17305624 -12.457974 -18.72773 12.934235 -9.2458105 -29.480263 10.7576 -3.933581 -5.0487638 31.292479 -4.024297 -5.081484 -1.8724896 -13.428114 -6.946901 9.786211 -1.6808988 0.032321766 -2.6077785 11.301257 -32.25802 1.7817088 1.6638942 5.8477693 11.488473 -0.9034411 -9.503988 20.52068 0.30023867 -6.789727 28.930828 9.222402 6.1584015 15.065245 8.215413 -2.0101323 13.385608 -3.7672732 -12.694277 8.743252 -28.30856 -15.193037 -12.603145 -12.356016 -1.2026693 12.095996 -16.058008 17.088106 -10.013768 7.2859597 18.277023 12.433559 -10.863752 -7.9527993 -5.248801 -6.042959 -2.432896 -0.38701117 -5.316633 2.9124727 -24.828867 -18.93217 -1.6794467 -4.353995 -6.956764 17.376305 1.3990622 -7.2556524 2.8054612 0.19063465 21.250511 15.918429 0.92979497 -0.9089358 2.7475648 12.7000885 -7.334071 -2.446403 -24.78308 -3.5680237 -8.383657 -26.364296 8.51806 -16.936012 1.4093025 -4.560256 5.460697 -0.82659453 6.920417 5.6524987 2.5005097 7.989706 25.649082 19.100801 -6.1284685 14.719738 16.902592 2.699725 -3.6078334 -11.638821 -18.01568 -9.208879 19.878344 7.0540013 -6.72906 10.128131 -1.4866112 9.329089 0.3457017 -0.8568012 7.30957 18.221996 -4.7848554 12.694767 -9.125089 3.1185007 8.630651 7.1387296 11.010946	Meso-tetrakis(N-methyl-4-pyridyl)porphine(4+) is an organic cation that is porphyrin bearing four 1-methylpyridinium-4-yl groups at the 5-, 10-, 15- and 20-positions. It has a role as a photosensitizing agent, an angiogenesis inhibitor, an antineoplastic agent and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It derives from a hydride of a porphyrin.
7547	-3.1859987 4.304858 -3.6818726 -5.03563 3.4204285 -5.696416 -8.306137 1.6022493 -4.05532 -2.3352876 5.930159 -3.6710887 1.4203514 1.8416293 2.1373992 0.075822115 1.9262204 0.082325995 -10.126613 4.667239 -6.425808 -3.3216834 1.7356801 -6.18707 2.1527123 -0.5841399 -0.5748739 5.8070703 -0.8045086 -5.1402683 -2.286415 -3.4139457 6.0071006 5.509662 -1.7361329 7.486918 2.8984458 2.0948536 1.8281021 0.29868707 -4.400473 -0.06057337 2.3464952 -5.853211 -1.9252882 -3.5695057 7.910613 -6.744076 -2.8534966 4.180688 6.2498612 2.4542162 6.6553493 3.2271025 0.9480345 1.88589 -3.283707 -1.8939517 -6.13288 -0.33021933 1.6830326 2.6398597 0.8349635 1.927442 -2.652504 4.089571 2.1307404 2.9421747 -2.6626003 2.967968 2.3068988 5.654351 -1.3930981 -0.38383526 -3.6988094 0.15044108 -1.7290397 3.0360827 7.9075212 7.858619 1.059671 -4.2143097 -1.2370659 -0.29030097 -0.862744 -2.0068302 -1.041111 0.81993186 7.736069 -0.39589077 -1.762491 -6.0663114 -1.1712977 5.1925917 1.7321886 3.290103 -1.5102463 1.033148 -8.912113 1.3293784 0.5472257 -2.4509304 -6.565819 -2.8665214 2.4173317 -0.115960374 -1.1798556 -3.7276764 0.851731 3.4136374 -4.4053826 -6.6568007 -3.3249896 -3.0352132 3.2272313 -3.6882982 4.329266 3.6417968 -2.111459 4.6803803 1.6048125 -6.7794466 -3.4806151 -2.0508904 7.034994 -3.3314676 4.8960543 4.3179984 -0.08504523 0.8551905 4.522707 -1.0262505 -8.3219385 5.802537 5.935507 3.226009 -3.3890474 -4.6951327 2.8549562 3.606819 1.2901746 -1.8975598 0.88240224 0.22971186 7.3458176 -9.427195 -3.8264923 3.9069228 -6.9015875 -0.48745632 7.73992 -4.389538 -6.7037973 1.479833 1.3836155 -2.2100863 5.1824994 -2.310607 -2.5790393 -5.999337 -0.41827753 -2.3944774 -6.6347423 -2.2239766 3.972844 -5.4067764 11.948822 4.732582 -4.894755 -3.6448932 -2.9062302 -1.6666433 6.8523917 -2.6635108 5.054464 -5.5418234 3.8630002 -2.6014946 -6.5587473 0.10747095 7.631876 0.7243875 -3.8879719 -0.14857356 5.015677 2.4928603 -7.852179 3.353672 -2.9316967 0.042320207 10.047748 -1.7986009 -0.53280514 -2.650143 -5.199384 -3.167684 3.5594563 -2.3842232 -1.0550972 -3.102064 2.419602 -11.1633005 3.3026907 1.4488889 -0.09632094 1.7403653 -0.79513615 -1.1067057 5.298129 0.97778255 -4.61754 8.795926 3.2376862 2.1939466 6.2237186 1.0393094 -5.1057644 0.7253663 -2.7300131 -0.41912687 5.5962267 -8.312322 -8.369674 -2.6225464 -3.551755 1.9734923 6.254038 -7.4392858 2.3908167 -2.4685183 2.0686743 8.819453 2.2002473 -2.318902 -2.859796 1.6381075 -0.36093038 1.1044557 -0.6225154 2.541605 0.88160646 -5.391234 -1.5952957 2.3221815 -3.1358533 -1.9184073 6.3104644 0.22081015 -5.8919754 1.6538234 2.049622 6.2660885 4.8893657 -2.4521174 -7.226239 -1.9495933 5.4871316 -0.28993118 2.270511 -6.215411 -0.61935407 -0.37948564 -3.0318186 5.213088 -7.427636 -1.7517228 -1.9205866 2.5943332 1.6037987 2.9970074 2.784514 -3.308695 1.987637 7.7875166 10.213048 -7.757518 1.9260191 7.300448 -0.7972471 1.3561805 -10.160627 -6.9123626 -3.1430485 7.22555 2.0790129 1.0515274 4.0308313 -2.3099444 3.1917007 -3.5659451 3.0314915 2.163694 3.8478842 -4.848027 4.093197 -1.4267317 2.0691326 3.8679297 -0.091716096 2.3738947	Triclocarban is a member of the class of phenylureas that is urea substituted by a 4-chlorophenyl group and a 3,4-dichlorophenyl group at positions 1 and 3 respectively. It has a role as a disinfectant, an antiseptic drug, an antimicrobial agent, an environmental contaminant and a xenobiotic. It is a dichlorobenzene, a member of monochlorobenzenes and a member of phenylureas. It derives from a 1,3-diphenylurea.
16067346	-1.1694319 4.6991167 -1.9426824 -3.5113995 0.7737899 -5.53252 -6.6297565 4.272127 -2.8774278 2.4797537 3.7523954 -5.828256 0.56240034 4.390617 2.2562497 -3.965074 2.3808842 0.4450371 -8.5167055 2.6570108 -3.1992857 -2.5790236 -1.7686002 -4.7338643 1.0587586 -0.81766033 -0.9522487 4.7207704 -2.4946773 -4.8041606 -1.319161 -1.460025 2.5000172 1.9018583 0.504128 3.2274406 1.933529 2.4940853 0.5134628 1.1956921 -3.0960665 1.5759158 1.4002731 -4.1916637 -2.8599725 -2.4393003 4.779992 -2.549863 -2.027524 3.6003926 6.0102224 0.062369466 2.4198184 3.271598 -1.5623271 -1.2745285 -2.7486167 -6.0731263 -4.338243 0.2945895 -0.81605816 -1.0774312 -0.86597097 1.2231647 -1.570596 3.4252627 0.24399303 1.5694445 -0.5115906 3.2117355 0.4811518 1.4596139 -2.7457676 0.6894219 -2.4000669 -1.3272483 -3.5415611 5.3536925 3.5569391 7.001129 0.34902665 -3.78116 1.3240645 0.97745657 -0.7334992 -0.4390293 1.6990926 -1.0555937 4.8953037 -2.1735573 -2.1312234 -3.8233752 -0.24510092 0.5515707 -0.05669696 -0.46088332 0.2801814 -0.14850166 -4.392378 -0.5939478 -2.0602458 -3.2038054 -4.771254 -2.3731706 3.8025196 0.46527943 2.4979877 -4.383107 1.5053484 -0.039896995 -1.3573699 -2.6474226 -4.329087 -1.1319861 5.5923357 -2.7997599 3.9857872 0.26417756 1.3994966 5.385287 1.9074379 -1.6195585 -4.513047 -1.3900344 4.823758 -5.8362503 4.012451 4.689745 1.0318286 0.4434342 6.1228065 0.33920318 -4.753047 3.4603295 6.0993547 2.4800665 -1.6872605 -3.7363603 1.5519751 5.4338803 -1.0358025 -1.446239 -0.6686574 3.6518657 8.209453 -5.0046215 -0.21832877 1.9215915 -5.944237 0.37310278 7.9210777 -2.9217472 -9.122625 0.58846813 -1.7891792 -0.28722867 4.3648458 0.030587927 1.0230048 -6.5460734 -2.5239954 -0.2903154 -2.4264426 -2.8970683 5.895646 -3.103888 9.216365 3.0981796 -2.8265314 -3.2457767 -1.1106484 -0.4877214 6.12058 -0.9160913 2.511292 -3.0928771 4.1170263 0.48600084 -4.7607055 -0.6211338 5.820508 -1.580378 -5.5186777 -1.9562237 2.6735523 0.07062465 -4.663121 2.4671082 -0.6449957 0.050070647 5.665965 -1.4619153 -0.4320604 -0.7972193 -5.15514 -1.3601768 2.8717947 0.9074648 -1.1281009 -0.91913915 -2.6529474 -8.149334 -0.33201727 3.655764 -0.49900514 0.35403532 1.6675878 -1.0538371 4.5750685 3.1304798 -0.9476376 5.446887 2.031543 -0.061841335 4.1955194 1.4883715 -2.690862 2.8402543 -0.6470828 -2.156004 1.165602 -6.828658 -5.7687163 -1.7793052 -5.973404 0.96276486 5.5508876 -3.683735 -0.25230488 -3.1825848 0.796816 6.457434 1.2070476 -1.3893784 -2.521019 0.5972339 -0.62582 0.019367695 1.9490938 -1.0339451 0.66788274 -3.7367516 -4.757535 0.9654093 -0.25926995 -3.6440706 3.349989 1.1641794 -3.3977852 1.6332383 3.3891 4.1319375 1.7823259 -0.8445397 -3.5592787 1.5696886 3.3538802 -4.8486147 1.196507 -6.348389 -0.21068342 -3.709345 -3.7379189 3.0096176 -4.618937 -0.602006 -2.2078085 2.0745955 0.60485375 4.2811027 1.1044439 -1.5377008 1.9216379 6.6763473 7.4034824 -2.7377472 2.735446 4.0733056 -0.13117081 -0.26882493 -5.9393578 -6.1664615 -3.4841154 4.623943 3.5280395 -2.639618 3.5429895 -0.57429266 5.1190643 -0.82900226 2.0715926 0.870386 4.643903 -1.0926852 2.6188955 -3.4044492 2.6564445 0.27259165 0.007406175 5.322466	Carbonarone A is a monocarboxylic acid amide that is 4H-pyran-3-carboxamide substituted by an oxo group at position 4 and a benzyl group at position 6. It has been isolated from Aspergillus niger and Aspergillus carbonarius. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a monocarboxylic acid amide and a member of 4-pyranones.
5462146	1.068938 4.334067 -0.767012 -1.5539739 -2.9181387 -6.4890776 -2.532959 1.8162158 -3.8198152 4.194774 4.1174126 -3.9818287 2.856469 -1.0684757 0.3883056 -3.308536 3.2932246 0.11333914 -6.951356 2.9139745 -0.5311259 -3.986794 -1.0891932 -4.8731604 -3.2777267 0.33442688 3.187176 5.5734816 -2.7471862 -5.0726485 -2.4763665 -0.84627205 0.4645784 4.043294 5.0779905 4.19549 0.040131684 1.9134848 2.5848355 4.6093636 -1.5408938 1.2975843 -0.15098248 -0.9995355 -3.310241 2.5957675 -0.09714162 -0.25769943 -2.7227857 0.25609106 4.0990276 1.3436775 0.35360757 2.3750255 0.74033266 1.3923832 -1.9234629 -0.14557642 0.4320441 -2.0011694 1.4587547 -1.6027185 0.34554142 2.4572945 -4.061707 3.6139948 2.758991 2.0482833 1.8628435 -1.7674849 5.1067214 3.5374255 -5.144855 -1.0706 -2.6312802 -2.0757113 -4.6659737 1.4931436 1.6755527 4.7394423 -2.904015 -3.1943207 -1.6626577 4.16838 2.4403462 -2.810287 -3.944381 0.048984796 1.2475506 0.13400629 -0.22610982 0.38849446 1.3159368 3.315514 -1.4567733 -0.11829568 0.5075202 -3.3823972 -3.2248254 -0.65839887 3.2186773 -1.6763568 -3.5040286 -2.5999544 -0.88922334 0.12534937 -1.8615398 0.04420349 0.56950086 1.6513486 -0.3235237 -0.86769855 -4.7358017 -2.5177405 1.111984 -1.0792122 0.5640246 4.7736216 1.1244439 4.2285943 1.754762 -1.515348 1.4804968 -1.2928604 0.7761153 -3.825657 5.3220425 4.321871 -2.3363914 1.3364711 2.5055747 -0.27667642 -4.442778 2.9100492 3.2015347 -0.34198096 -0.75822985 -0.84818226 7.2721562 2.2550087 0.5721476 -0.286609 -0.21189384 3.0523715 4.475862 -6.6277494 -3.4447029 3.3451219 -0.9645831 -0.2585391 -0.44574833 -1.0831816 -3.0326414 0.38175923 2.751732 -0.04661406 3.230505 1.980966 4.1803803 -1.3981545 -5.833242 2.8331609 1.7398947 -1.9709241 1.6462171 -2.5204363 5.6799173 4.8237405 -2.891686 -0.8480248 -1.5413295 4.327041 1.8453006 1.0488224 -0.38138288 0.300942 4.997414 2.9855955 -1.7396839 -2.9306698 3.1489232 -3.1936486 -5.929822 -0.55590725 1.2462715 0.30906677 -4.808996 -0.58175325 0.451746 0.19838665 4.604338 3.6022484 3.4848359 -1.24732 -0.48318002 2.9964242 5.753017 -0.03041844 2.1227555 0.3626382 -2.7953677 -0.0888648 0.0024095774 2.1766813 -1.0832388 -1.5034214 3.178856 -0.5724114 3.9311543 1.2549756 0.50931776 2.775634 2.618639 -2.0692737 5.180948 -2.021706 -1.2375295 -3.0383062 3.5180228 0.18743622 -0.07767999 3.8275905 -4.2174044 2.370606 -3.788505 2.9302328 -1.9536568 1.4495076 -1.6984503 2.2783968 0.3542609 2.572767 -1.9833486 -0.9198056 0.2839636 -0.3676488 0.7669662 -3.1137066 -3.6066377 -3.542017 -0.8138017 1.0155929 -1.2877762 -0.27428383 -0.6144735 -1.7346073 -1.6119047 0.94562346 -2.3291698 1.2410988 3.9576983 1.0550004 -1.0922133 2.0975854 -0.193313 -0.36258006 3.2751997 -1.2967585 0.18610376 -2.4763622 0.29760322 -5.0202756 -1.2608099 -2.591346 -1.7996964 1.7698677 4.966263 1.6745526 1.9955442 -1.5317351 -2.670905 0.48930874 2.1319375 3.1765656 -0.6321395 1.3738656 -1.0625229 1.1019398 -0.71056974 -0.5375491 -4.8183384 2.6900935 0.27051064 -1.1084541 0.17069277 -0.48166496 1.2074475 0.13569295 1.3702943 1.4223992 4.1375856 -1.3198835 0.20270067 -0.5890467 -0.728723 -1.136797 0.64075077 0.5947387 4.2184014 2.8180978	2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid is an oxo dicarboxylic acid that is but-2-enedioic acid substituted by an amino group at position 2 and a 3-oxoprop-1-enyl group at position 3. It has a role as a human metabolite. It is an amino dicarboxylic acid, an oxo dicarboxylic acid, a muconic semialdehyde and a non-proteinogenic alpha-amino acid. It derives from a butenedioic acid. It is a conjugate acid of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate and a 2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-).
126843466	3.3502505 8.272214 1.0117952 -2.3451047 -2.6051886 -15.213857 -3.798607 0.17620753 6.681027 5.718575 4.774552 -6.721447 -5.421407 11.853986 3.9201548 0.59588325 8.234497 -4.4464808 -17.269081 10.116047 -8.419059 -11.873972 -9.174659 -6.317505 -8.479332 4.3190117 1.3452275 12.668422 0.93987477 -4.821029 1.4217823 0.47835532 3.734853 8.557108 13.724836 -0.28947374 -1.6978551 7.141896 -0.9677867 0.14339557 -11.144753 3.5685852 5.227554 -1.6357245 0.47224477 -2.5398088 3.839478 -0.85004157 -2.524343 12.430202 7.730728 -4.853553 7.639882 -0.12007399 8.499842 5.145261 -3.6584609 6.433879 -4.110526 0.8150965 3.477096 -4.9665728 -3.9153733 7.484697 -4.5060563 -1.7260696 2.4244442 5.0956616 0.33584046 -6.355175 -1.5549048 5.725827 -6.330238 1.1280507 2.218332 -8.100003 -12.480398 12.0870075 4.718851 5.7029757 -4.539184 -7.8934917 -2.8828347 4.2917967 3.4472096 -6.357698 5.4400516 -1.3995807 11.161326 -5.148826 2.0029173 -4.454603 -4.352521 3.1561806 -2.259015 0.24692392 3.7504196 1.7165716 -3.804735 -4.0955 4.857177 -8.633199 -12.635755 -0.19814548 10.796152 4.9415474 -5.5880866 -6.95558 -2.505955 6.6296005 -8.464925 2.0935059 6.2784214 -1.7402298 14.132344 -10.15786 -0.3394564 2.3470845 9.229477 8.221978 7.0281663 1.7207664 -8.895605 -5.6336784 9.561542 -16.899843 13.59087 7.7135158 -9.931828 7.5522776 1.4222733 3.1268806 -13.123318 7.363809 17.412025 7.210794 6.4783344 -1.3504319 10.828683 11.81571 -7.351698 0.21196282 2.856882 5.2424545 12.661485 -6.416836 -7.2502313 9.193519 -8.586178 2.9722946 5.55289 -0.05978436 -10.408931 0.72044456 1.5702853 2.2993329 13.995583 4.2458367 10.554096 -7.511459 -13.679972 1.768991 -7.9289484 -2.919486 -2.3835714 -4.558176 20.565224 6.0638137 -8.645553 -2.9118345 2.1370623 5.8135257 6.251658 -0.8617578 -1.4991059 -1.8268819 4.9606943 9.463043 -3.1571271 3.6845899 -3.4275835 3.9032779 -12.353818 -0.94782555 4.328252 -3.94611 -0.9759424 -4.740826 0.5618256 0.94973713 9.749378 4.9012384 4.3611007 0.3324964 -1.718188 4.0520163 5.694893 0.3840003 1.1133924 2.1858325 4.4456286 -2.483997 6.5897393 10.084773 5.61537 3.39756 -0.04170488 0.67860514 2.218683 8.22051 0.07978739 0.4614707 -6.5224676 -3.7058408 1.7924678 6.27278 -1.3465407 -2.096754 0.6587917 -3.3575351 3.77691 -9.305006 -5.234662 3.5364196 -2.4382534 -9.686668 -3.0904136 -0.06407602 2.707534 1.2576406 1.7457304 4.124716 4.993428 0.6686757 -2.077123 2.4002488 6.5720716 0.7791888 -5.436866 -6.0429873 -4.950803 -5.75607 -5.8734846 2.0429735 0.86199594 -1.2751393 2.5376332 1.1802974 -2.9836276 -4.629254 3.568628 4.996354 -3.4609485 5.1542006 2.2120378 9.107958 4.923704 -11.863802 -1.6400126 1.4089715 -7.989242 -1.8003337 -2.189715 1.3355331 -7.250373 -4.656229 2.4701512 -0.075376056 7.4087334 1.1767194 0.06080728 -0.766059 -0.5310364 8.416715 15.050508 3.64528 1.3669481 -3.0708108 0.089817554 -1.3300554 -6.666042 -9.0585985 -0.9691901 1.963251 5.247337 -10.621895 -7.740716 -4.7833033 12.36655 4.24317 2.2543683 -4.309953 17.517912 -0.90741235 0.27799273 -14.014051 0.69527555 -5.4311748 6.034837 6.0357437	16-epiestriol 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 16-epiestriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 16-epiestriol 3-O-(beta-D-glucuronide).
6560210	0.5938523 3.5842323 -2.766055 0.5160431 -0.71716046 -2.1950655 0.30388188 0.85956126 -1.5807034 1.4614029 -2.187991 -2.3260164 -0.69255567 -0.095303535 -3.273545 -2.3308668 0.16096503 2.5772064 -2.8745584 1.5527439 -3.2610328 -3.3786974 -2.4848485 -3.5340953 -2.4787195 5.2800975 0.38177568 0.92548466 -1.3048289 -3.6179469 -2.027851 -2.056074 1.5387101 5.963548 4.1670814 0.38322842 -4.5028324 2.3161304 -2.91926 2.2438958 -0.25552458 -0.99499816 0.5126288 0.59302247 -5.456524 0.49346054 -0.38822216 2.6325636 -0.71675414 0.5642905 1.6413158 0.05269736 3.69222 3.7339652 1.0103686 -0.40719175 2.255197 -1.2796853 -1.1578666 -1.0781418 1.3485056 -2.06492 0.6135362 4.587469 -1.4897786 -0.98133206 1.5659277 3.6835 0.013465337 -3.8243604 0.12988965 4.8145356 -5.0653696 -4.5137434 0.4288099 -4.636553 -4.412261 2.5669606 2.6542351 2.5013075 0.1617925 -4.911302 0.06717346 5.210518 1.4429889 1.3815786 2.6429467 2.9863303 4.520673 -3.5410354 -1.5237076 1.9029015 -0.15940645 1.7598512 -4.565084 3.627128 0.5800322 -1.1120728 0.16702658 0.30301917 2.2473931 -3.785435 -4.6209154 -1.6741753 3.1093447 0.22619614 0.60635024 -1.8330268 -0.43228865 6.804167 -2.2738159 -0.85330635 -5.0730844 -1.2462134 3.2996438 -1.1055304 3.1998713 -1.0873163 1.5332781 4.6728177 5.135481 -1.8826677 -5.745811 -1.6025068 5.0210166 -8.317509 8.153262 2.2890022 1.302449 6.634133 5.384472 -3.8650506 -4.082522 3.5216086 8.541274 -0.4210522 4.119776 0.42070466 5.994581 3.7413545 -2.5052524 -0.71856976 1.0402251 4.660907 6.3041615 -1.7329762 -2.888421 6.3493 -3.715962 1.137649 1.111808 0.9196883 -6.000745 -1.1383306 -1.8556023 -2.1440077 7.3330946 3.0335424 5.525349 -5.251724 -5.4517374 1.3137634 -7.499475 -1.6253735 1.6497368 -3.1557636 6.085017 4.418728 -2.5792165 0.026919976 -1.4063303 2.6469998 3.1367009 -0.19220829 0.0013988242 -2.0524766 4.2921877 6.2982087 -1.7356651 -0.9137577 0.53037274 0.5046151 -2.8782625 -1.6414086 3.9568977 -2.5836205 -0.10881187 2.046648 3.8504033 1.1934536 6.6088266 6.544543 1.2803228 -0.44859573 -3.2375464 1.7083994 2.8660707 3.9953356 0.1384737 -0.93924785 -2.019866 -3.9955509 3.793007 4.9749503 0.6964745 -0.69396114 1.3303652 -1.1225978 -0.2978388 0.9364116 2.4823112 1.3043672 2.974431 -2.3328114 5.277252 1.0785241 -2.405122 -2.7379565 -0.20701745 -0.94150215 2.6536064 -2.8088245 -1.8508055 0.43000695 -8.452683 -3.738031 -0.9758823 -1.0759032 -3.7382429 -0.14284548 -0.16857418 0.5949935 -1.115989 -1.4832623 0.53175706 0.4276637 5.1246405 -0.4175908 0.7164558 -0.74069774 2.9015257 -3.9484658 -2.2602563 -0.39605314 0.26416954 -2.0672321 2.5630143 0.4659571 -0.0788542 1.492662 7.052176 1.9600044 -4.6651134 3.117092 -0.21985893 3.1152198 6.109381 -4.717794 -2.3274798 -4.0588336 -0.39345708 -4.3801103 -4.0071673 0.16164061 -1.3065444 -0.9107812 1.2234573 -0.29105234 5.662163 -0.061576955 -2.907098 1.2336912 2.1552086 3.4081423 1.5303175 1.1032972 1.0306691 -1.7587001 -1.714196 -4.035409 -3.225843 -2.2456706 -1.8540218 -0.4570889 4.82286 -2.4996572 -1.1241909 1.3756123 4.8253164 0.79645115 4.302181 -3.1687047 5.588508 -0.11840951 0.64366686 -5.466013 2.472706 -1.0751499 3.6707091 2.3151822	Biotinate is conjugate base of biotin arising from deprotonation of the carboxy group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a biotin.
135398558	-1.2041177 9.1371 -3.2205257 -5.09301 -1.4407655 -10.041175 -5.852479 7.8214164 -3.2410114 3.3104808 8.122573 -9.557825 0.63790506 5.8112288 -1.2583026 -4.8875537 2.8312693 2.0018456 -12.471446 5.321502 -10.527655 -6.1808276 -7.3084645 -9.740148 -3.6931288 1.417501 3.30301 7.5423746 -3.0032227 -8.655823 -1.1518258 -6.370532 4.7717395 10.008862 5.991801 8.047774 1.4656439 4.7051806 0.6477514 4.5701075 -1.3261418 -0.06287104 -1.2778947 -3.1487982 -6.9207582 0.3644715 5.488489 0.052891344 -2.6090183 4.509548 9.974452 -0.38170758 4.5607967 7.707005 1.9933963 -3.5805483 1.499357 -5.2022514 -6.9278827 -0.7064408 1.1041923 1.1568335 2.628513 2.9045413 -5.5475082 3.119242 3.414042 5.3457417 0.6768607 -0.6597084 3.3464127 4.416172 -9.047483 -2.5317073 -5.6394463 -1.0628613 -6.817649 4.551346 7.734982 9.450082 -4.478279 -11.061439 -0.13887756 6.433147 0.53902304 -3.671525 0.9422967 4.2472987 6.497408 -3.3458521 -3.4169292 -1.0873075 -0.5720353 3.9854765 -4.334697 4.366986 1.23824 -4.848526 -6.50989 1.4163182 0.11557545 -3.015 -10.443528 -4.276192 3.6209238 -2.0923734 1.4865121 -3.6405592 -0.4363001 7.352849 -6.9403143 -5.464615 -7.0496473 -1.8947682 10.266618 -5.424103 5.763098 2.9591196 4.531489 9.6015835 5.955508 -3.7665904 -10.228196 -4.198356 9.589209 -7.4759336 14.901926 8.994971 -0.5463753 6.2630157 10.755218 -0.30947742 -13.254043 7.15191 11.926293 0.84599465 0.4404873 -4.502879 12.100446 8.157812 0.6483415 -6.466256 2.940217 11.724031 10.819228 -5.7190075 -3.7538967 9.803417 -8.4753 0.21929526 7.232537 0.23040572 -16.52052 -0.70003605 -1.0725951 -3.5952601 12.068223 1.1323676 4.9895024 -8.112963 -8.501597 0.0033304393 -10.368562 -6.496043 6.570316 -11.982849 12.6961155 7.6906133 -6.8876357 -2.6746178 -2.9853795 -2.0789495 7.7555985 -3.5594926 4.2510734 -3.8965945 7.487678 5.745335 -3.242573 -3.1353254 8.597984 -2.825626 -3.8536828 1.444089 8.0026655 -3.0503783 -5.312728 3.9933825 3.0373282 1.923156 14.181815 4.251319 -0.46680164 -3.6686494 -9.923564 2.2328994 3.5107868 0.66830206 0.56074095 -2.820912 -2.246378 -10.032123 4.4603176 8.018091 1.0101482 3.2151442 5.3393507 -1.3762832 8.328014 4.7779536 -0.46340793 8.110782 4.5504227 2.6559477 9.794549 2.4745026 -2.6238708 0.36238432 -2.3703651 -0.840142 3.620205 -10.212766 -10.968841 -0.7435603 -12.819959 -1.4656277 4.974999 -6.3369117 -3.1937635 -1.6718553 -4.4511333 6.202955 -4.391806 -3.0645175 0.9432555 1.8762571 4.4319563 -0.646668 4.13943 0.91671884 5.776563 -8.141023 -6.2680793 -2.5904481 0.57286125 -4.828937 5.126159 3.2019887 -4.0976167 5.4613338 11.38142 5.8113155 4.8784795 5.646071 -6.8039527 1.2179918 8.71373 -9.635093 1.7669331 -6.847709 0.13845816 -6.991545 -6.288935 3.2689896 -7.865264 1.8000741 0.7800509 3.2075944 7.5439143 1.3867866 0.11861056 1.9634861 5.0798254 8.841674 11.313985 -4.668208 6.198494 2.430668 -2.34102 -1.7291956 -10.360021 -5.677508 -4.4670415 4.4315 7.954701 -4.2608047 0.31949964 -0.5095907 5.9200583 -3.7015016 8.570685 -1.5703758 10.919048 -5.5472016 -0.90252614 -7.379695 0.8753219 -0.072624326 3.7336454 4.3304644	(6S)-5-formyltetrahydrofolate(2-) is a dicarboxylic acid dianion arising from deprotonation of both carboxylic acid groups of (6S)-5-formyltetrahydrofolic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (6S)-5-formyltetrahydrofolic acid.
75579760	-0.39231348 5.198249 -1.5796314 -2.2386441 -0.61284256 -3.1003356 -5.1685667 3.2484019 -3.664013 3.1148849 5.352803 -4.353294 1.4199044 5.6806884 2.2926707 -3.8307338 2.1430924 0.7376655 -6.494129 1.9772528 -3.2439485 -1.1430368 -1.9606025 -3.6386995 -2.5462127 -0.8644351 -0.43214586 4.464036 -1.8863547 -3.094629 -1.573706 -0.50628436 2.0387478 1.9200644 2.2524583 4.4433923 2.7956483 0.791028 1.2760255 0.03772977 -1.4402214 -0.4312169 0.75514024 -2.5991464 -2.2926939 -0.48360083 5.787314 -2.8955095 -1.1766142 1.3852668 4.71684 -0.038853854 2.2532086 3.0506868 -1.0975803 -0.42110538 -3.0491254 -4.3911276 -3.4800498 0.6148632 -0.9939739 -0.59398055 -0.46345454 1.5745901 -0.6777053 2.760227 -0.5060179 0.85729706 -0.16106696 0.10840899 0.26401448 1.1242487 -2.3436422 0.0198868 -1.8508235 -0.2402113 -3.1526594 5.4504213 3.182134 5.0437007 0.24347678 -3.539802 2.3422399 0.3264673 -1.8844492 -0.22673437 0.942353 -1.5478108 4.1022687 -1.9165119 -1.5746922 -3.5499477 0.62678444 -1.0253049 0.06488897 0.4776454 0.054345228 -0.6779334 -3.4235125 0.10101868 -0.756186 -3.0080492 -3.571555 -2.722589 1.7182254 0.8885198 1.7361112 -1.7443583 2.265853 -0.28357735 -2.3676527 -2.0372176 -4.220187 -2.6144602 3.9278154 -2.3976414 1.7560037 0.29867768 1.7695556 4.8741918 2.4127457 -0.40881547 -4.2910547 -1.4715503 5.468213 -5.4484425 3.91287 3.6811965 0.22701558 -0.0053557605 3.818797 -0.19892502 -5.1403723 1.5356988 4.5998387 2.212201 -0.7929861 -4.935451 2.0111616 3.6197762 -1.0349686 -0.3370655 -0.30789942 4.702986 6.230223 -3.8679678 -1.3308508 2.6412404 -4.6808815 0.008142352 6.720354 -3.0168746 -8.753596 0.26557565 -1.4968059 -0.44411334 2.4593444 0.56741786 0.8732356 -5.033049 -1.1034704 1.2019122 -2.2048273 -1.8033065 4.9691243 -1.9941045 6.8269696 2.4424179 -0.93452877 -1.9353194 -0.54308033 -0.51609516 4.323761 -1.7079124 1.6932356 -2.1104121 3.2498693 -1.0299171 -2.6705 -0.3895301 4.481637 -1.8589262 -3.5550618 -1.7282426 1.9963315 -0.45494428 -4.03907 2.263559 -0.6703651 -0.84955156 5.2499356 -0.49699837 -0.65689665 -1.1351167 -3.050063 -0.8580299 1.474004 -1.0596666 -0.14892358 -0.7509481 -0.14017521 -5.7640324 0.8689633 3.047979 0.16382055 1.1473923 0.89912343 -1.6454303 5.146968 1.882681 -1.2987232 5.5642486 2.9859934 0.830641 3.386019 0.0200198 -0.475625 2.8165321 -0.57191527 -1.2463108 1.2758868 -6.977029 -3.9791203 -1.4396479 -5.0713463 0.97801167 5.9446917 -3.941877 0.72679013 -2.9474897 0.118650824 5.202412 2.6551824 -1.1202532 -1.0028561 -0.82078207 -1.5125304 -0.3668309 1.858104 -0.2099691 0.3960772 -5.0607615 -3.0827217 -0.2112524 0.5483118 -1.1194042 2.195837 1.2033229 -2.716678 2.462147 1.555454 3.6569693 3.9901793 -0.6635529 -2.3308482 -0.69705546 3.1580427 -4.2638893 0.44055378 -5.3206177 -0.048024178 -2.494984 -4.442808 2.0510066 -4.8882422 -0.10570025 -1.3801383 1.4467394 1.5625123 4.294318 0.84597504 -0.53381395 1.9186014 5.4258485 6.9355364 -2.4614103 4.2311306 3.8277316 0.510508 -0.7134805 -5.3169603 -4.767817 -4.1451707 5.156519 3.654807 -1.9320904 2.5971005 -0.4666656 3.684997 0.23090136 1.286882 1.2270514 3.848968 -1.1359204 2.3957016 -1.5685636 0.8337114 1.3569697 -0.32841772 1.6888822	2-benzyl-4-oxidomethylene-5-oxazolone(1-) is an organic anion that is the conjugate base of 2-benzyl-4-hydroxymethylene-5-oxazolone, arising from deprotonation of the enolic OH group. It is a conjugate base of a 2-benzyl-4-hydroxymethylene-5-oxazolone.
101997919	6.9556713 7.4397593 -0.25668138 -2.421106 -6.92916 -6.4300265 -4.1147633 -3.3780744 3.2287652 6.393035 7.388379 -4.561562 -2.2514076 9.859224 0.50716704 1.836633 15.503547 -0.47627324 -9.117865 5.668552 -1.6455293 -10.818056 -10.086925 0.9096421 -7.342785 -0.32263374 -1.0931976 10.423454 0.7626445 -3.03126 2.9010751 -0.25431243 -0.42055124 6.5880165 10.528847 -1.6248074 -2.3419802 6.0285745 -2.6815166 -0.052292287 -7.6778765 3.3553677 12.488128 -2.475837 -0.7018435 -2.9168618 -0.089607075 -1.1119148 -5.800001 1.7289454 8.637966 -4.3401628 2.9877627 2.5401118 1.9472712 12.211772 -2.5987456 9.449317 -1.2788987 -0.4565395 8.6788435 -6.9126983 -5.9769845 15.403894 -4.1060133 -2.8432705 4.625072 5.012048 1.9350462 -2.277851 -4.117138 0.757951 -7.029137 -2.059749 5.1028976 -3.272118 -2.0482726 12.023596 5.124082 6.504462 -4.120957 -3.2318213 -0.28949192 10.970783 2.7079008 -7.0518193 3.3335946 -4.423931 11.308717 -3.966518 4.500416 -0.26847738 -7.3699775 2.6762395 -7.1595163 4.357051 1.0742989 2.1939151 -6.6133943 -2.0538216 5.4632516 -9.610442 -9.560701 -0.01822263 8.2573395 5.2413077 -5.430002 -7.1295547 -3.9519446 9.047901 -6.0060935 4.6951094 5.7851524 -0.5666025 9.884452 -6.083826 -2.469425 -2.6948383 8.333948 6.329461 0.40408665 2.8891654 -5.510055 -2.435917 9.616431 -9.827904 8.08021 3.9466105 -2.8356414 7.2722416 -1.7086153 1.8799366 -11.631497 2.898934 14.341065 4.301316 5.3508134 2.4366622 10.745632 7.328518 -2.5902681 -1.3914278 2.5330324 4.4139214 2.181062 -5.637014 -8.556074 5.897376 -4.1502075 -2.2093678 -4.453373 1.0252769 -6.8472266 3.5288231 5.128667 0.30810797 6.507518 4.193415 4.9795513 -4.3421655 -5.772386 1.4211652 -4.48562 -1.6942723 -9.7196665 -1.0847561 14.578074 2.9267116 -6.7509236 -6.084672 -1.2763261 5.586814 2.938226 -2.1485903 -3.6629708 -2.3707871 1.7416734 5.7968197 -1.4273466 5.4688897 -6.07806 3.162732 -9.668797 0.22535641 4.5629 -0.12585375 -6.0089874 1.5404987 4.1302156 -0.17690417 9.253557 4.3286405 4.9790697 -5.4976673 2.3147025 2.147563 10.669648 -1.2701653 3.1448665 3.7170413 2.2848582 1.959995 4.0513086 9.094714 4.3525815 1.8817359 6.3403015 -0.9607842 4.2332835 6.2685685 3.2652035 -0.96593463 -4.114859 -8.079163 5.3334956 2.5899782 -0.039047703 -5.1311736 1.5204934 4.535247 4.768183 -5.44895 -3.282199 0.7229582 -2.4125345 -9.070762 -3.1234941 0.9049043 1.1526784 5.559054 0.1319781 0.51150876 4.551355 -1.4748516 1.3854152 4.7068615 1.2658746 0.43827742 -4.3299284 -10.25869 -3.392849 -2.957705 -8.669546 2.3839154 -5.271239 -5.3268237 -0.9604821 4.2379813 -4.525298 -6.097752 4.6452427 1.7895067 -3.9075413 3.8292253 1.6043935 8.395958 5.776812 -4.7377415 1.9155613 -0.21929458 -9.725465 -2.0326588 -3.6524186 -0.07098633 -5.640315 -6.604298 3.5701694 -0.83484685 5.273429 -3.3049397 -0.085751235 0.23467916 -3.06251 10.462201 5.866831 0.02789095 -2.6253476 3.818273 -5.2830796 -4.4691553 -12.765435 -4.4545736 -3.1040058 2.3613648 -0.6299503 -6.900311 -10.82905 -1.0222718 9.0470705 2.5097015 5.838047 -5.0805154 14.67644 5.2549095 -3.5924184 -12.607189 3.297753 -5.737259 3.5476315 8.095326	Gibberellin A98 is a C20-gibberellin that is tha lactone form of gibberellin A15 carrying two additional hydroxy substituents at positions 3 and 7. It has a role as a plant metabolite. It is a C20-gibberellin, a gibberellin monocarboxylic acid, a lactone, a dihydroxy monocarboxylic acid and an olefinic compound. It derives from a gibberellin A15 (lactone form).
70678935	-17.093386 35.69831 19.695639 -4.519347 3.596218 -103.47695 13.297604 -2.551446 62.64855 23.821339 -0.97964597 -24.226591 -50.556725 31.639172 28.210236 -15.694248 28.627384 -47.85776 -124.57763 59.793633 -31.400982 -81.0018 -59.769566 -25.870848 -46.684517 11.11821 14.82266 33.68819 8.280551 -33.33849 13.77025 -11.166233 14.925984 46.702717 88.71677 0.7600969 -27.439745 55.599422 12.690506 0.85850316 -56.124844 23.820637 -10.608722 4.8444595 -16.237873 -2.1238632 -5.8543715 37.79436 -5.2106633 111.83584 39.13849 -17.452003 54.586517 9.831103 83.50188 0.3951012 -20.751923 53.53014 -20.807339 -11.815183 24.18019 -37.79884 6.204502 29.338272 -34.40517 1.3435798 25.817715 20.790379 -1.7109121 -39.073853 3.171998 23.798712 -59.63823 23.329395 -1.6478208 -35.68882 -94.16964 58.393696 -2.8732758 14.580932 -55.048412 -37.519093 -29.61763 16.925549 31.98161 -14.5589075 46.25212 13.836792 43.90323 -17.79537 -8.746831 1.0043631 -1.881407 21.68378 -12.46296 -25.681568 46.026993 14.289258 2.0948606 -20.23322 53.141853 -5.7374954 -72.7732 -3.289606 46.967243 21.718267 -9.202454 3.0536876 7.956348 30.303522 -40.574196 33.331596 17.68449 -9.048868 77.1264 -50.475254 -21.661318 29.771317 54.215458 42.85585 48.617607 19.266144 -58.21203 -19.479282 38.310394 -105.29893 89.779816 42.73281 -65.53594 43.779064 0.77901113 22.959614 -69.76323 92.12983 111.19205 23.706953 25.102371 -19.209812 84.738174 73.88126 -43.61248 -2.7992187 17.387308 24.754377 116.36105 -43.38407 -39.579548 88.050064 -67.78874 10.60194 44.176407 23.263866 -50.776558 22.93047 0.83604026 28.3112 97.26652 54.13699 106.29158 -23.441866 -99.97724 4.525178 -48.27342 -2.423599 32.02912 -14.360358 146.30212 43.300102 -62.03453 -0.2645414 43.164154 60.264942 43.59337 -10.626672 -17.833487 0.35335624 71.20709 70.03546 -18.067778 -13.973944 -56.25821 12.769205 -51.648605 2.4633229 5.4301114 -19.092642 12.404745 -41.0749 19.804207 -3.9477801 35.17926 28.045471 14.55488 35.519623 5.805585 36.537846 9.858164 4.656594 12.343139 13.856388 2.8980873 -9.64006 29.024292 73.7283 27.290274 -5.2979336 -11.202437 4.210296 -3.7097433 41.910442 9.781952 -16.361626 -39.305115 -21.93975 -27.155863 45.935394 -11.898282 -0.109767504 24.866488 -29.530361 -11.605457 -1.2105144 -5.271283 50.022366 -23.126451 -49.216724 -51.794476 19.347782 22.611403 29.440151 -1.6765475 13.86507 12.789026 4.921746 -11.164845 9.345134 55.706665 -5.7026668 -75.37944 -33.67548 -14.414472 -4.0296674 -0.74913114 -16.35238 43.56589 12.420897 10.119511 -38.34792 -14.828966 -11.826111 19.022219 17.712152 -32.82366 30.653133 31.751143 43.740974 1.2572657 -77.15336 -32.376675 20.294048 -36.746674 -34.599075 12.22721 -9.490159 11.568154 -21.565321 35.890465 32.64888 56.017002 -13.636418 6.0931244 1.0283245 8.978524 6.326138 80.31285 71.36501 -10.901808 -35.780197 40.021744 35.847885 -0.53154474 -13.934506 14.076446 4.3490143 52.122643 -47.92504 -30.642382 -20.070045 64.80794 16.728163 29.820421 -33.471794 91.72006 -10.07929 23.621239 -81.17015 -15.629259 -20.05586 44.52173 20.361952	Alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an amino oligosaccharide that is a branched tridecasaccharide in which two alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man pentasaccharide units are linked (1->3) and (1->6) to the mannoose residue of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc trisaccharide chain. It has a role as an epitope. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino oligosaccharide.
44593669	-1.5559152 15.705892 -4.7690287 -9.466569 -10.060107 -22.833553 -14.469686 3.916266 7.183354 11.411793 13.4697895 -5.292743 -0.72679466 14.163571 7.3366785 -5.776088 17.008394 -0.76436275 -31.513979 8.782481 -3.0018737 -19.80062 -12.0433035 -4.183016 -11.556945 -8.401028 -0.6360947 23.436893 0.21538432 -17.377537 4.0628476 -8.229649 -1.0411443 10.39715 15.878957 2.1785145 3.865991 14.5633 1.4580688 -3.7809951 -9.113266 19.443626 9.807716 -16.137873 -7.063345 -16.50156 5.2990284 0.8199015 -1.0730749 15.597726 22.09911 -8.740335 12.902868 6.333916 8.696137 3.1730416 -12.462903 -0.038460374 -11.677105 1.0783813 8.951643 -7.084347 -2.6972797 22.330309 -12.937901 6.894048 11.480573 2.5817149 7.4234214 2.3096614 -8.889813 8.188749 -18.421547 4.299036 -0.1405923 -0.66612774 -25.398573 21.96739 8.794576 20.913101 -8.139584 -4.386858 3.775373 12.649422 -2.5126367 -11.005817 8.77507 -8.149147 25.684853 -6.6879573 -5.2324443 -6.027661 -4.998902 6.313667 -7.8577194 2.0927444 9.042733 5.956077 -6.842169 -10.991018 1.2449639 -15.328677 -17.336332 -7.155856 10.42279 6.750753 -1.3808086 -23.15345 -2.811934 10.788728 -6.339452 -3.448814 -6.706015 -7.85859 24.379753 -11.453918 3.9848502 10.050035 11.394064 14.969333 1.7508307 -0.4345718 -7.847242 -4.0706234 19.055182 -28.703499 26.715384 13.8008175 -0.22966343 16.11461 10.020718 6.9581423 -26.223482 19.055538 30.14027 11.56286 -1.2385347 -6.566524 19.091799 24.55424 -4.732531 -2.933558 -7.487836 5.956073 20.710978 -24.995766 -7.5781355 10.891246 -21.276945 -2.5219555 10.121572 -1.6568258 -30.201931 8.248565 5.392196 -2.4201272 17.088268 6.7102046 19.326519 -20.57132 -18.667662 3.0319338 -9.404962 -9.475495 -0.3701276 -5.9936714 38.409767 17.595484 -27.27318 -5.8152256 8.597598 14.449465 12.135588 8.911594 -6.0840473 -11.369318 11.302839 17.518457 -10.520469 -2.4385068 2.126798 -0.79324734 -23.622604 -2.0521283 4.0532002 -2.57283 -18.001553 10.922775 0.1915867 0.065468244 20.32907 4.919587 2.9507604 -1.5691612 3.9974895 -7.8164725 19.916065 -0.051448744 0.2489509 6.76997 -2.377337 -13.188859 4.479095 22.782104 3.5528634 7.363331 12.053848 2.0933816 16.059826 14.320056 1.8508425 1.9102054 1.0413411 -10.572612 5.3768263 10.806968 -2.7491674 2.4126089 5.4347878 3.8505428 5.5522103 -14.105121 -15.768959 2.8226652 -12.881169 -4.4619927 2.2687337 4.0875173 8.863671 3.0016656 7.5912304 14.998601 4.5250225 -4.5264916 -2.7653008 7.734562 2.0575824 -0.8354981 -10.807437 -9.925833 -3.613343 -1.5551597 -14.268495 2.7354147 -0.6467595 -11.126153 5.7057285 2.767734 -13.116931 -8.1759615 10.850278 9.172075 -1.9306221 -1.1430013 -5.3753014 8.794502 3.3496044 -12.068964 2.3962739 -1.587426 -9.537185 -5.1603765 -7.306245 -0.38816452 -12.71736 -4.275792 -7.905653 4.353805 8.404299 1.2819188 3.2571845 -10.728608 5.6143856 22.50715 22.30309 -6.492521 -0.8270901 3.2233362 -3.5743618 0.3105799 -24.39245 -11.296762 -7.94905 17.162668 6.3398094 -11.558191 0.13335174 -8.18712 14.5873575 1.9319088 13.543367 -1.4653345 26.91955 -2.253551 -0.32505336 -26.775658 3.1532574 -5.504855 5.070533 17.860703	Hyponine D is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid. It derives from a nicotinic acid.
45480607	-3.5426025 4.7535343 1.0536553 -0.9104548 -1.012443 -16.665869 2.0969713 -1.7173796 9.451639 3.430947 -0.30014852 -3.295111 -7.431348 5.281489 4.0185223 -0.9259225 4.864758 -7.2011604 -18.499458 9.594789 -5.3050976 -13.00802 -7.9274945 -4.0621347 -6.8106213 1.5609763 1.6891389 5.9908824 0.9223766 -5.002196 2.1865609 -1.1307435 2.5420508 8.62649 13.267724 1.3300378 -4.2974014 8.111355 2.0566792 1.012904 -7.956758 5.6910815 -1.9031706 -0.53782105 -2.040873 -2.3135788 -0.7687423 3.7880487 -0.9265508 16.58173 6.0651464 -2.9227207 8.198361 1.6595197 13.0566635 1.6137402 -3.874509 8.282247 -3.5818815 -1.6546427 4.390265 -5.768886 1.0885036 5.84014 -6.704338 0.6891993 4.8609943 4.6136837 0.6158854 -4.963149 0.58114576 3.444594 -11.019193 2.8958473 -0.5463997 -6.727281 -15.730766 8.590566 0.96341914 4.4744015 -10.157185 -6.6468687 -4.5333443 3.8303561 5.4979897 -3.948786 4.5540857 1.2693456 6.8850174 -1.9771075 -2.620382 0.4299668 -0.61953354 5.3387294 -2.4526422 -2.53828 6.8271604 1.8172266 1.3311327 -4.4660006 7.966888 -2.9741745 -10.822271 -0.6513272 7.8487725 3.4189668 -2.8536947 -2.1862657 -0.31132782 4.932289 -6.8065434 4.0682287 0.9523285 -0.94050616 10.813799 -8.190741 -1.4020385 6.196252 8.282079 5.803811 6.3304644 2.711596 -6.861027 -4.187629 6.492341 -15.746217 15.148368 6.3417845 -11.379439 6.991473 0.42346781 4.004288 -11.824102 14.784061 16.980825 3.4473388 3.2693512 -1.9141455 14.421967 11.719081 -5.7181954 -1.3668376 1.1773245 3.1983583 16.64683 -7.715376 -6.115947 12.676883 -9.951527 0.9769651 5.7051687 2.8041902 -7.5013604 3.8147035 0.63550186 3.6108665 15.227966 6.470279 15.747061 -4.8851776 -16.671074 1.2612791 -6.7483354 -0.07650936 4.276717 -3.13944 22.752165 8.370089 -11.720778 -0.9089179 7.7951393 10.136483 6.281209 0.8334847 -2.6536508 -0.52478397 10.969964 11.87362 -3.6436844 -2.0268176 -7.61449 1.3960028 -9.301525 0.009575322 0.90531224 -3.1355128 -0.30956906 -4.928305 3.1895967 -0.20873904 6.1827345 3.8326893 4.0126266 4.7034936 1.7255229 3.967055 3.1700413 0.48062336 2.3482568 1.4354354 -0.53098774 -0.98499906 4.358419 12.269062 3.1428204 0.24342884 0.22840694 1.8944839 0.7186307 6.249968 1.0433795 -2.4723818 -5.4434085 -3.0348432 -2.725966 6.967605 -1.9716166 -0.25871906 3.434641 -3.6486733 -1.277141 -0.7556915 -2.0834153 7.722242 -3.9160545 -7.4711695 -7.040163 3.6896033 2.7391353 3.9679422 0.457475 3.4141839 0.7713645 0.32756191 -1.5215949 2.1936443 6.8521843 -1.1814779 -11.114261 -5.229438 -2.7848337 0.17015053 -1.612819 -1.3753963 5.3416014 0.473158 2.665134 -5.038498 -2.7899597 -4.0276594 3.6251044 2.3750968 -5.1209035 5.7466035 4.202433 7.0536733 1.0681393 -11.117189 -3.260422 4.2296677 -6.28999 -4.0690594 0.08206704 -0.8323668 0.76405406 -2.1482239 4.672211 4.6661153 8.331595 -1.6535931 0.72149307 -1.0923616 2.4033964 1.8824213 11.28106 8.498149 -2.1395726 -4.753455 5.0533056 5.5965056 -2.4161022 -1.5759275 2.778628 1.9681504 7.0258775 -7.3244643 -3.984883 -2.7036457 9.255219 2.0936935 5.440468 -7.002268 14.053784 -3.1507323 1.2237582 -13.523351 -2.9553554 -4.184993 6.4967785 3.5198631	2-Me-alpha-D-Fucp4NAc-(1->4)-beta-D-GlcpA is an amino disaccharide consisting of beta-D-glucopyranuronic acid having a 4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl attached at the 4-position. It derives from a beta-D-glucuronic acid.
6410	0.583163 -1.2775376 0.17796683 -0.15360971 -2.8136485 -0.14724474 1.2456045 0.39263183 0.18531665 1.8008248 2.0528626 0.28090662 1.0335919 2.0091069 0.9888664 -0.7392982 3.852149 -0.25756505 -2.7258916 0.6580601 -1.2545245 -1.0754024 0.50859976 -2.138622 -2.3122625 -1.2853396 1.1705477 4.177448 -1.5307335 -0.62680733 -0.42569858 0.42612308 0.78065467 3.3375676 1.6471756 1.9315245 1.6165047 0.33084702 -0.37364262 0.7155307 -0.0060837567 0.48494768 -0.052406333 -2.2041771 -0.39288568 -0.385415 2.3464046 -0.96656084 0.022542387 1.763173 1.3615772 -0.07217367 1.7351167 -0.14013639 1.5289241 2.8465953 0.032747656 -0.7349048 -0.1301351 -0.9018607 1.8401616 -1.8928971 0.91762054 2.7161915 -0.34136924 -1.2565727 1.3025787 0.6257198 0.8103324 -0.025183767 -0.8851103 1.8922613 -2.3396325 2.1538193 0.73315334 0.56291306 -2.7287083 0.6063255 0.7995388 0.70354986 -0.71421576 0.8104554 0.59090847 1.7542944 0.49502578 -1.4340649 0.8921337 0.10416405 1.9420276 -0.5401868 -0.53497 -0.93754804 1.3515997 1.4700218 0.24972281 1.4985045 1.605453 1.8222933 1.3312743 0.54375136 0.46024072 0.079782456 1.1958618 -0.12171185 -0.24727216 -0.058718793 -2.021199 0.6110058 1.153301 2.9489195 -2.2935684 -1.8375472 -2.4938383 -1.7479113 -1.6727307 0.71581495 -0.29145628 -0.14578485 0.17304233 1.0059855 -0.18434776 0.1129694 0.8415358 -0.7138423 -0.72084355 -2.9032106 1.6595536 1.2828618 -0.32294494 3.3401952 0.9318198 -1.4424529 -1.5771308 0.49297574 -0.12093812 -0.13588679 -0.6216931 1.9351249 1.9154367 1.1890147 -3.3310392 -0.96394277 0.39055148 0.9849355 3.1423562 -3.7058375 -1.6022125 1.4907659 -1.5546888 0.78130734 0.053480394 -1.3079021 -2.5199776 1.9373419 -0.45930415 0.9878131 -1.1564054 1.3929734 1.8470984 -0.9708983 -0.25596854 0.8537966 -1.2904071 -1.0845926 -1.4038936 0.8995807 2.5894756 2.9588819 -1.7646117 -0.55872583 1.8161354 2.5899086 -0.42683953 0.43861213 0.46923313 -1.2795212 2.912536 2.767157 -1.1162115 0.50597066 1.9475902 -1.3396837 -0.7097222 0.5701015 -0.26291606 -0.4564858 -1.4382892 0.7555285 0.20376515 0.45493305 0.4991884 0.80571795 0.8647492 -1.060589 2.4571126 1.7135128 0.23224306 -1.7314321 0.96920717 0.8214351 -0.46594018 -0.15155837 0.9871408 0.25374997 -1.2259426 0.7008427 -0.9110398 -0.70767623 0.64741886 0.011538848 1.5313863 0.7162071 -0.89025813 -0.03265594 0.479455 1.2063682 -0.87644726 1.4708285 1.557274 1.5443516 1.1176007 -0.723626 0.24837139 0.27184287 -2.372619 -1.0135337 -0.31836495 0.9327185 0.7988494 0.3062759 1.8127303 2.089551 0.1293292 -0.23305324 0.26053637 -0.13943067 0.38994914 0.09673323 -0.3695521 -1.735493 0.7894186 1.4665992 1.0278724 -0.9840404 -0.1594187 1.1950077 0.3181383 -0.59415996 -1.3018689 0.051918983 0.36189437 2.7372775 1.4558165 0.49687818 -0.8427393 0.008996457 -0.38845223 -0.8530749 0.39813048 1.2501729 -0.5240817 1.4084146 -1.1921372 -1.440131 -0.06566155 -0.62903047 1.2439673 0.07573867 1.5949398 -0.25851744 -0.025588423 -0.96913975 0.3849085 1.1360103 1.57874 -1.4583411 -1.4143283 1.210996 0.04071881 -0.5795605 -2.4956098 -0.08418764 -3.4641888 0.5720917 1.6597958 -0.42006797 -1.417161 -0.52151436 2.266175 1.5147408 2.1374834 0.18798408 3.4749763 -1.735915 -0.51090986 -2.5840456 -0.22768562 2.7707446 0.77761286 -0.10901666	Tert-butyl hydroperoxide is an alkyl hydroperoxide in which the alkyl group is tert-butyl. It is widely used in a variety of oxidation processes. It has a role as an antibacterial agent and an oxidising agent.
53477636	2.2204902 2.312119 0.08879264 -0.6965693 -2.320238 -3.7088282 -0.64140326 -0.16990224 0.3275895 1.5128269 0.6744691 -0.45421147 -0.9193356 0.50167334 -0.6978704 1.0338591 1.8482032 0.31489995 -1.4735434 2.972133 -3.1062126 -2.0872135 -1.823377 -2.7606204 -2.383768 1.4812622 0.98411894 1.624437 -0.24507213 -0.31874612 -0.7659863 -0.12119928 1.3369985 2.9659286 3.7445621 -0.12764242 -0.82265306 0.6373426 -0.17242268 1.5044806 -1.9153911 0.62758684 0.9226579 1.2450253 0.14551358 0.30367163 0.29237476 0.34939963 -1.150435 1.5858022 1.9420083 -1.4158249 1.6273636 0.53304213 2.11516 1.1162814 0.28887203 1.154436 -1.8830333 0.37576348 1.1361324 -0.36657205 -0.7268611 2.3745244 -1.7964424 -0.7845521 -0.011175394 2.443029 -0.06840289 -2.074918 -0.06116938 3.724951 -2.785712 -1.985412 -0.1705207 -2.7424164 -3.3587222 1.2528809 1.3772212 0.81356907 -1.5078884 -2.9218156 -0.61074024 2.026763 1.5437237 -1.796551 0.7410379 0.64644146 2.1343913 -1.0253643 0.5025242 0.20986828 -1.8500481 2.162259 -2.3935115 1.4493821 -0.20028637 -0.9265659 -1.2510108 -1.553346 2.157483 -3.0116968 -2.8282092 -1.1229495 3.356609 -0.45075506 -2.3339047 -1.4544826 -1.6144222 2.7252493 -1.4333177 -0.34106243 1.1722386 0.023725688 3.742014 -3.503288 0.7287807 0.43988708 2.659002 1.3530279 1.6205907 -0.56255776 -3.1245456 -1.8695939 2.8193274 -3.070284 4.5842457 1.804078 -1.3402779 1.6597376 1.0466862 0.59959084 -4.1156464 2.6735563 4.4997854 1.0493492 2.8129764 0.014434367 3.3470953 2.8069477 -0.98177934 -1.0504508 1.0127833 2.92715 2.65723 -0.6573867 -1.5866371 3.4696412 -1.1381369 1.2316949 -0.05611031 1.4895055 -2.440864 -1.6086507 0.44789848 -0.9117392 4.4923363 0.6817485 1.9990798 -2.20103 -4.273403 0.24966443 -2.7030602 -0.4658187 -1.6111914 -2.996813 4.713717 1.7798467 -2.4615629 -0.40577447 -1.255334 0.69156927 1.4068177 0.010892466 0.3049549 -0.45549595 0.8531765 4.1375365 0.8807287 1.2025528 0.0875878 0.28469872 -2.684269 0.59102416 1.1482977 -2.664153 -0.04060909 -0.96356654 0.83850074 0.6968051 3.8928726 2.7571867 1.618693 -0.7585932 -1.9659095 2.123087 2.3191926 0.034896895 -0.12352481 0.14805758 0.75384504 -0.3965387 2.1296985 2.7821054 0.52161074 0.8811576 1.1051841 0.58144706 -0.02639243 2.543315 1.3074985 0.24905533 -0.5158159 0.035594497 2.7311592 1.6968074 -0.5470286 -2.3429208 -0.9904203 -0.16361095 1.8388106 -2.5019534 -0.7910443 0.43188846 -1.9066174 -3.135653 -1.0784326 -0.47322625 -1.2333077 0.43530065 -0.67911637 0.35086146 0.31998706 0.6310964 0.5781374 1.0213336 1.8748626 0.41802365 -0.18411627 -0.78374034 0.5826065 -2.3501353 -2.1949115 0.02569545 -0.20652905 -1.0445073 0.71176875 1.73668 -0.24041128 -0.9807422 2.9433432 1.0562178 -1.6741922 1.479758 0.17671716 2.3281927 2.711667 -4.5442758 0.2762303 0.17580748 -2.423496 -0.4929577 -1.174943 0.21091032 -3.00699 -1.097462 0.44805783 -0.2421864 3.1481273 0.15631741 -0.7410945 1.2772768 1.01347 2.149061 2.490069 0.117650226 0.8336193 -2.3488436 -2.0564203 -0.9945582 -1.633561 -1.4396759 -0.4732644 -0.90831447 0.7721186 -3.5186098 -1.810447 -0.5974671 2.4989305 -0.11792196 2.0215445 -2.3693764 3.742138 -0.44023037 -0.99377245 -3.42247 0.23840663 -1.7731832 2.5411215 1.1731719	4-hydroxy-L-prolinate is the L-alpha-amino acid anion that is the conjugate base of 4-hydroxy-L-proline, formed by proton loss from the carboxy group. It is the major microspecies present at pH > 10.6. It has a role as a human metabolite. It is a L-alpha-amino acid anion and a 4-hydroxyprolinate. It is a conjugate base of a 4-hydroxy-L-proline.
177901	-2.3049805 4.2474656 -4.6179776 -2.9246135 2.989003 -4.760925 -9.039977 -0.5615201 -0.7915282 -5.308606 7.189259 -5.433342 -1.5073643 5.713185 2.6382475 2.303755 3.829678 0.55645514 -13.089558 5.0169315 -5.859829 -5.357095 3.6263158 -5.093105 1.787654 0.2885988 -2.8792453 6.781532 1.7295667 -2.542297 -2.8213859 -3.8194203 9.161834 6.8630285 -0.8510297 7.3173823 2.3394847 0.4669712 2.1043797 -2.783167 -4.085402 -3.9295866 1.0485293 -9.099284 -0.19793129 -2.7072976 8.007489 -8.440828 0.12686157 3.9154758 4.1407213 1.44203 8.024744 4.499525 1.5411932 6.513284 -7.723122 -3.4746428 -6.605403 -1.1628085 -0.5583035 1.9757464 0.88047147 3.9775894 -1.7938714 1.1596239 2.3542423 6.0127735 -4.094763 5.6717043 3.6075363 5.7519937 0.8239647 -3.1859343 -2.0552864 -2.250442 -0.020964265 6.8045363 11.828348 8.814205 2.9273868 -4.069699 -0.84847736 -1.722649 -0.9709455 -1.7231803 -1.1755575 0.53682643 9.286128 -0.74747413 0.123923406 -5.4748716 -0.1270475 2.7693224 -0.2400654 4.4037304 -3.947687 4.2755723 -7.5227814 1.5414234 4.209125 -4.0302415 -8.344223 -2.5606549 3.659568 0.943444 -0.72525656 -0.43094552 1.0237646 0.28389528 -2.1014805 -6.156622 -1.8417548 -3.747276 3.7453618 -3.8415015 2.8367374 1.737283 -1.297187 3.6053507 3.5758193 -6.5310016 -5.4160085 -2.3038242 5.3028955 -2.2032142 3.542197 1.7226535 -1.1305913 0.18667427 2.1215737 -2.4769478 -9.326306 5.0767813 8.722939 5.3961005 -0.5249691 -2.9546134 3.4750152 4.3428574 0.47777802 -1.639217 -1.0214504 -0.15990105 5.6872025 -9.868239 -4.076132 3.6075788 -7.276712 -1.5883166 6.9910984 -3.158244 -9.341528 1.2384193 1.3025991 0.41842765 8.366377 -2.0736718 -6.4856777 -5.6841288 1.0389489 -1.2132851 -5.404949 -2.0710554 3.672462 -5.704062 12.972225 4.211667 -4.023873 -3.1959724 -3.8225849 0.23437497 8.406978 -4.794782 3.8939698 -5.1878085 2.489412 -6.0683274 -3.5456796 2.037439 4.3506994 1.9454274 -5.3272853 -4.646675 5.5601006 0.8818225 -8.523848 4.5839276 -1.2499583 -0.41980222 8.082501 1.0007522 -0.65268576 -0.920998 -7.299326 -3.3813426 3.4167147 -6.754961 -2.655782 -2.8260853 5.0382543 -10.249935 4.6180177 0.55666643 0.61638427 0.7284521 -3.3917487 -2.2277045 4.563475 -1.8305526 -6.4457135 9.581449 4.313973 1.0049982 5.1490455 -0.5611973 -2.275679 -0.47699755 -3.9359517 -0.16079798 5.5799756 -10.193395 -4.859551 -1.7516817 -2.0762486 -1.2708541 5.3367777 -12.068738 4.3342137 -5.074647 6.569625 8.254887 4.7141266 -0.0045440122 -2.2560124 0.9957104 0.96607065 1.0793103 -1.7588172 4.9486346 -1.071877 -8.672982 -1.9821745 4.886753 -2.9776454 -2.102324 6.6560326 1.8029493 -5.6121054 -1.1208338 0.44994125 5.136058 3.477023 -3.570968 -5.2261796 -4.1196117 5.3614783 -0.6619153 3.2169926 -6.372895 0.3849223 -0.8816172 -3.321809 5.3517747 -7.373822 -2.6105118 -1.5297676 0.89853823 1.4182656 3.8947458 4.1225085 -5.23695 1.4994847 10.202159 10.529507 -6.588224 2.6208034 7.1946135 -3.3475301 -0.54139894 -10.750614 -7.089867 -4.485397 6.170496 1.5090927 1.1480666 4.1791596 -1.6450975 2.9212375 -3.3507767 0.5794174 5.0886607 1.8619779 -6.0702286 6.3913236 0.3669691 3.7486062 5.0443263 -0.7758835 1.9737995	4-hydroxy-2,2',3',4',6'-pentachlorobiphenyl is a member of the class of hydroxybiphenyls that is phenol substituted in the 3-position by chlorine and in the 4-position by a 2,3,4,6-tetrachlorophenyl group. It is a member of monochlorobenzenes, a tetrachlorobenzene and a member of hydroxybiphenyls.
441161	-2.4434395 4.3084035 -1.7698668 -1.1149269 0.7921666 -4.6753755 -3.6715224 2.0844982 -4.370953 2.006217 3.7578468 -3.5742092 1.8319196 4.518625 3.9708643 -2.0348969 1.4895185 0.83857507 -6.8622217 3.5888722 -4.357971 -0.38910675 0.11936349 -4.966158 0.4829128 0.10522202 -2.1057248 4.0377727 -1.3936813 -3.6489692 -3.0408432 -0.21258417 2.460433 2.4046676 0.20686679 2.6307855 1.095301 1.2236872 1.7177589 -0.22654927 -2.077607 0.7372056 1.4004868 -2.8666832 -2.7520943 -2.4432657 6.143885 -2.7442608 -1.4827532 2.174954 5.230435 0.3736595 2.3524191 2.4643598 -2.1440809 0.38345 -3.4904804 -4.0607266 -4.10931 -0.13497946 -1.1811416 0.26131687 -0.12446153 1.0503331 -1.9409268 2.8131006 -1.6393934 0.32529885 -2.6141016 3.3188994 0.59703386 3.0942588 -1.4743836 0.47021753 -1.2231934 -2.0764134 -3.5926194 4.8184605 4.234622 5.6747046 2.2412772 -2.3272495 1.1783086 1.200726 -1.8183112 -1.4621866 1.8075742 -2.9837089 5.372604 -0.68103 -0.7368599 -6.000744 -1.0409732 0.83605355 0.57877654 0.35311428 0.49581206 -1.1262761 -5.0536594 0.18639731 -1.6983786 -2.4917192 -3.3587432 -1.297113 3.5836499 0.7848371 0.6719567 -2.7550552 1.7837378 0.1929281 -2.0229237 -2.6215053 -2.7566724 -1.6292788 3.1201305 -2.3678474 2.630332 -0.6334289 1.1660217 3.8234265 0.7378408 -0.33547315 -4.801209 -1.6381379 6.1080475 -4.2221575 2.5663502 3.6001747 0.14856133 0.2812285 3.8197868 -0.73940957 -4.9585714 0.26715437 4.438045 3.0837708 -2.2081747 -5.404951 0.1655533 3.0460615 -2.33155 0.9181345 0.9804108 4.3349433 8.573969 -3.9021957 -1.7726899 0.48997387 -4.6043115 1.1944938 8.13237 -5.5267787 -9.285379 2.3470953 -2.1310394 0.51731163 2.313859 -0.18689817 -0.436802 -6.21902 0.3162433 -0.060837783 -3.088284 -0.5620392 4.5452733 -1.8758007 8.378759 2.8852215 -1.7583625 -2.9829187 -1.099036 -1.4188235 4.7428203 -0.70511615 4.137161 -3.3723993 4.168932 -0.9953373 -4.1769643 0.52034616 5.871142 -0.16747849 -4.888602 -2.3284323 3.087554 0.9056829 -6.9358053 2.1868944 -0.892702 0.3063625 6.222788 -0.48031268 0.28328794 -2.4364457 -5.5097733 -1.6342647 3.3401923 -0.44201374 -0.09650954 -0.9488924 0.79428834 -7.8855495 2.497906 2.2506142 0.42214155 0.15246268 -0.31359357 -2.8686159 4.9570727 2.1395814 -1.1380217 7.7014256 1.4100645 1.4771965 4.940518 0.9745371 -2.5383074 3.5153806 0.7002976 -2.606063 2.1418545 -7.1272774 -3.4028013 -2.2152007 -6.7045813 -0.073953606 5.2232275 -2.495257 1.0812471 -2.3225877 1.6885197 8.154464 2.6504188 -1.5641639 -1.648494 -0.27319735 -2.7231827 0.5998732 1.494552 -1.4458989 -0.26229635 -5.197333 -3.4603257 0.16030839 -1.376302 -2.9692216 3.1110103 -1.4153266 -4.0808253 2.3311133 0.8643938 5.3073378 3.6508784 0.035381272 -2.1605015 0.5294255 2.855369 -4.5910845 -9.443611e-05 -4.870342 -1.380751 -2.0941272 -5.5166116 2.3528926 -4.0542727 -2.2868729 -0.35469693 1.0975834 1.320939 4.031171 0.8576402 -0.38904768 1.5767419 7.233483 7.0833793 -3.2662542 3.2056096 4.483978 1.3552632 -1.9967699 -5.545236 -6.9537115 -4.7710795 5.523895 4.068809 -2.5468686 3.203086 -0.32153627 4.17832 0.38414463 1.7875797 0.77418864 3.864488 -2.0163407 2.195783 -2.1143491 2.0360365 0.54989296 1.0130181 2.7113853	2'-hydroxybiphenyl-2-sulfinic acid is an organosulfinic acid that is benzenesulfinic acid in which the hydrogen at position 2 has been replaced by a 2-hydroxyphenyl group. It is a member of hydroxybiphenyls and an organosulfinic acid. It is a conjugate acid of a 2'-hydroxybiphenyl-2-sulfinate.
71581187	9.201196 26.27693 5.740467 -11.702718 6.653065 -27.926245 -7.868544 17.086344 -3.5575056 19.3829 25.535799 -19.832844 3.292043 8.968346 6.810194 -11.159807 11.089134 6.4473505 -42.707283 14.782699 -19.872604 -17.988651 -17.47592 -26.0774 -20.188246 13.457316 5.3768187 28.077671 -12.204559 -18.58257 0.54844755 -5.139431 0.55514646 19.577538 30.909058 14.59642 2.193288 29.474405 -0.58076674 8.784184 -10.335026 -10.024582 -6.9912357 -9.380342 -27.721418 2.304605 6.201065 2.5269177 -4.632093 14.412735 27.675253 5.3909416 19.42559 16.999464 20.766388 -12.3708725 1.3747989 -0.38497365 -6.9582257 -17.237474 4.169807 -22.391136 10.114879 29.531471 -0.05473496 -0.060516737 6.0566263 0.8593846 9.885977 -5.163328 3.7003517 4.207875 -24.294012 12.407547 -1.5217524 6.4356236 -19.295979 17.739426 9.462661 7.978317 -12.996716 -8.329785 2.1441529 19.755272 3.777413 -2.8424573 11.962329 6.3404975 27.286013 -19.29795 -1.6605085 2.858396 16.369606 0.2971874 -7.4993052 -2.5324416 13.811371 -1.8449372 9.599884 9.182109 14.594041 11.736077 -17.013617 -2.2989442 -9.7834 4.504051 2.2794285 1.6405742 12.911104 29.639582 -22.206959 -0.37443164 -22.495342 -7.162907 12.532546 -1.1543565 -9.926504 9.085381 19.96463 23.207165 31.43818 0.6205931 -23.155785 0.47716215 19.686646 -40.21804 36.2035 27.676128 -7.642313 30.795065 23.773094 -8.151218 -21.224102 21.72278 34.44893 -4.482835 12.298647 1.1594571 37.959145 19.36597 -5.801647 -4.5510473 7.7561226 20.662758 36.070053 -38.006733 -11.723028 36.62193 -32.520355 3.3237746 16.158293 -1.5786555 -32.418476 6.911155 -11.76883 8.555778 20.333036 29.857006 38.65479 -14.52063 -24.39406 6.45876 -24.725609 -15.175379 18.534676 -8.554381 31.771904 22.679426 -18.617973 4.4886675 8.056989 18.979464 10.963875 -3.3514895 0.78795666 -4.217811 36.500378 11.569746 -11.729452 -11.039644 1.7341912 0.27160817 -10.409864 -1.7566842 23.530048 5.1490498 -4.940513 -6.219037 7.834514 6.2844276 16.591625 22.997662 2.8776436 -6.5810366 -2.4791913 12.996094 7.255269 2.0172234 4.060235 1.0681348 -9.6803665 -8.943544 14.9535475 15.427255 6.5851126 -3.7227077 2.9053109 -7.824542 13.542733 10.281217 -0.54212326 6.907218 8.323456 -7.3904476 4.4066396 8.088098 -6.3270135 2.330947 19.677404 -6.509407 -8.177555 1.0937803 -14.184025 11.966041 -34.15614 -4.77404 -14.059338 -0.560885 -3.8447046 4.7809525 3.7061918 13.7518835 -9.203327 -10.416331 1.0859028 2.413448 28.826063 -5.8666906 -10.937564 -9.411568 3.0279276 -2.2868993 1.1762216 -7.4141297 11.914706 3.5958502 0.5554235 -9.578957 -8.041282 11.993661 22.408522 8.235113 3.9501884 3.0383234 1.7839417 2.6381662 13.5585 -24.969845 -15.205906 -8.796124 0.71891284 -14.247127 -8.142011 -7.0377564 9.978547 -2.6081626 14.299919 -3.348353 17.68794 -9.027548 -6.3781605 2.816763 12.214087 -0.14607641 18.786802 20.017925 -5.6700845 -12.628482 9.243118 -3.5341375 -5.5418634 -1.5066502 -12.2208395 1.3513069 20.161484 -1.4911836 1.7064041 -10.855374 16.13594 3.2198844 19.067142 -2.2595863 19.822521 -5.7560105 7.6542115 -19.066376 2.3328702 8.999456 7.8153214 9.640135	(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid. It is a very long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA(4-).
3305	1.1742237 4.067239 -0.23252597 1.0139161 -1.5612191 -3.8120172 3.0111973 3.2221818 1.6240174 3.6004932 3.036026 -1.0750637 -0.75018036 2.998601 0.34877568 -0.25742042 4.0295453 -0.08124361 -6.5601025 4.0041466 -4.0791416 -4.176221 -3.8611534 -1.6451329 -4.794625 0.33108765 0.084190756 3.7448354 -1.340323 -0.96502376 -1.3525866 1.4349521 2.9920402 3.3672633 3.9154618 1.8470511 2.8170745 1.6942785 -0.42763552 -0.31177992 -2.5083637 1.4267641 -1.0543013 -2.1953714 -4.134009 1.7277157 3.7925303 -1.3680435 -0.8162176 -0.5861131 3.5927463 -0.7509343 2.603444 1.1326572 3.9305701 1.4294457 -0.29077852 -0.18299225 -2.58029 -2.838552 2.263009 -2.829975 3.876088 5.540362 -0.87484896 0.54693264 0.34434283 0.4792174 2.1313586 0.5567596 0.0592425 3.2058008 -5.7615795 2.8624663 1.6497749 0.7380548 -3.2162201 1.683472 0.7653994 0.39822412 0.47243488 -0.8318191 -0.07816775 0.3156891 -1.4873127 -1.3560919 4.330821 1.1926353 3.3056815 -0.6167053 -1.1719614 -1.8977084 1.6254842 0.04427758 -1.5496016 1.2209557 4.9183416 -0.4542099 2.5759757 0.50671643 3.6067953 2.8221135 -2.6584668 -1.0844945 -0.89179176 -1.5651478 -0.8026126 2.544989 3.2009542 4.5020266 -4.236904 -2.1352482 -0.88219213 -1.1310515 1.6030078 -0.30082428 -1.351421 -1.0454652 1.3455886 1.4520156 1.8757093 0.65879947 -6.8804064 0.15108049 -0.44763538 -2.326889 4.2555523 3.5606027 -0.9720694 4.7294183 1.5130968 1.2115991 -4.3067684 2.2886646 5.4017153 -0.53449976 4.3957353 0.38475627 4.7883706 1.9414915 -0.96746963 0.30807418 0.47807994 2.8738396 5.5870957 -5.5971923 -2.3206966 5.8012514 -4.0545654 2.1960952 3.987051 -0.99683917 -6.3076744 1.1523435 -1.2642915 2.6082914 3.5462584 4.267167 3.6814194 -1.6400723 -0.31453434 1.3669927 -5.739335 -0.34321067 -0.52342415 -2.1096609 7.083893 1.6876975 -3.1184216 -1.5883842 2.4492314 4.096942 3.1098037 -0.8973142 -0.068000905 -2.0142517 6.3381586 2.5737836 1.7202748 1.8698328 -0.50651705 -1.7702732 -2.310168 -0.14376311 2.4320273 0.29774284 1.2660192 -0.63379073 0.25404382 -1.5842794 3.0881605 3.8418152 2.693317 -2.247256 0.6931752 4.048237 2.6025758 -1.8777833 -2.8240383 -0.29031754 -2.927331 -2.258983 4.3117557 2.3731773 1.1550124 2.0908895 -0.814782 0.07077536 3.2512176 4.1138473 2.369198 1.8821149 -1.0513501 0.8745633 0.41845232 1.1050291 -1.7304829 3.4522827 4.7671146 0.88708293 -1.9103086 -2.6573129 -0.21222153 2.2283494 -2.3104725 -3.6796584 -1.6268528 1.0426054 -0.15938324 -1.040709 0.8592208 3.424171 -0.75908875 2.2669337 -1.9107001 -0.93599033 1.8459437 -1.2279708 -1.5709826 -2.0034375 0.8546159 0.36364847 -0.8233135 -0.8726704 3.0099068 -0.07715449 -1.7610921 -1.0291936 -0.08139309 -1.132388 1.449792 1.9727316 1.4464087 2.0633943 -0.113287434 1.5836124 -0.8935238 -3.612109 -0.7248369 1.8630773 -1.1175106 0.63613355 -0.5408704 -0.6237027 1.8355736 -1.8566747 3.0218568 -2.1093566 1.0773367 -1.5426788 0.12091391 1.8529704 2.2376041 -3.65653 4.043412 1.9912002 -2.0152748 -2.9788444 -0.92207235 0.44220027 0.8681574 -2.5419416 -4.441266 -0.38975984 1.631317 -4.0125327 0.24715662 -1.7853715 1.111382 0.518724 1.696628 -3.4234598 2.7296145 -2.5417619 -0.48903376 -2.718287 -1.8883946 4.0134163 3.20487 1.3464912	Etidronic acid is a 1,1-bis(phosphonic acid) that is (ethane-1,1-diyl)bis(phosphonic acid) having a hydroxy substituent at the 1-position. It inhibits the formation, growth, and dissolution of hydroxyapatite crystals by chemisorption to calcium phosphate surfaces. It has a role as a bone density conservation agent, a chelator and an antineoplastic agent. It is a conjugate acid of an etidronic acid(2-).
3559	1.5304952 8.081072 -2.9441738 -4.564582 1.48391 -6.629533 -11.1803055 4.1307225 -5.9512706 4.039607 7.208062 -7.814128 -0.7340813 7.7991223 0.21120206 -1.5216353 6.3144445 2.4645476 -9.11603 4.937785 -6.665937 -2.1719124 -4.4780107 -8.6379795 0.35534364 0.52283496 -0.36660334 10.343729 -3.193223 -4.9663835 -1.4807272 -2.3255742 2.8407223 5.236417 0.48663032 3.4008389 4.935416 5.204091 -2.2695022 -0.4538626 -5.755713 -0.10430431 7.283938 -5.14996 -4.6623883 -2.5545454 6.2964606 -5.526281 -3.460074 2.0554624 6.6683445 1.180738 3.7681718 1.7559636 -4.025223 1.7954273 -4.3697433 -4.252697 -4.4080706 0.22706403 2.5753655 -1.9966537 -1.7697202 6.241847 -0.971464 1.7276751 -0.7251929 -0.7259201 0.037145346 3.5214608 -0.90008974 2.19196 -0.1350088 0.9811287 -0.4514078 -1.8983296 0.8627499 9.06763 8.622559 7.7025914 1.0716335 -6.1263814 0.97101396 1.4438934 -0.075045764 -5.5134616 2.8628545 0.021936566 12.525121 -3.4581966 -0.6850532 -6.306057 -1.6080741 1.3680564 -1.2606016 3.9968648 -3.2504787 -0.44037142 -9.011835 2.3536036 -1.4961593 -4.8369884 -7.4420505 -3.020297 2.5922146 4.5902023 -0.66569984 -4.778027 0.039062478 5.7730083 -3.1231241 -2.960675 -3.3015232 -2.8691187 8.905679 -5.1211133 3.1052809 1.9177687 0.3010671 7.07396 0.7058147 -1.9446007 -6.999168 -0.26378095 7.043374 -7.204947 6.1151185 7.4484873 2.1985419 4.3084908 6.0663714 -0.8432087 -11.934833 4.048047 8.634707 3.831744 -1.1824256 -2.3377938 3.892866 3.646206 -2.5169485 1.0589378 3.0815027 4.1216555 7.360093 -9.049954 -5.258539 5.3636546 -6.7510314 2.3681362 6.1039333 -5.070223 -7.9919 1.7334844 -1.3593423 0.13386975 5.3229365 2.6288407 2.6832619 -5.6317325 -1.9930594 -2.336931 -6.6856422 -4.311534 1.6132144 -4.495932 13.85146 3.5254636 -4.6608605 -2.2931187 -1.3307654 -1.3950973 7.3651266 -2.2590656 3.2819223 -3.7968843 4.7189445 -0.60557175 -8.788259 -0.1160894 7.9229054 1.2766058 -7.6086287 -1.1049904 7.5322385 2.2070665 -7.5614996 3.3579316 -1.7539922 2.1874175 11.6876335 -0.5649675 -0.35377133 -4.300637 -5.5601373 -2.151498 5.1558433 -0.35794657 -0.17488736 1.227424 1.8110375 -8.00755 1.9846506 3.0189314 4.057425 2.5309346 1.9753463 -2.0544975 6.271929 4.7229047 -1.6250336 5.6380157 2.3673213 -1.5945594 7.7644176 0.002579819 -3.4352033 -1.5548631 -1.7043854 -0.84780645 6.2916536 -8.350245 -8.826104 -4.6896267 -8.199588 -0.8796279 3.356807 -2.8671286 2.485053 0.068017535 2.4431343 6.911997 3.0213633 -3.0742624 -1.070088 2.7496119 -0.84796315 2.4385536 -0.29266503 -2.8431916 0.31963235 -6.4428678 -6.2263036 3.2811568 -4.5752254 -4.719439 4.148359 3.4338386 -7.5839195 2.2053175 6.128378 6.5385013 5.8191695 -1.0320668 -6.3015265 0.7462245 4.98552 -4.4929047 1.3195102 -8.598702 -3.7210999 -1.9111682 -5.0994782 4.472508 -6.9235215 -3.5362253 -2.1052747 -1.3241435 2.631118 2.3969412 1.4632653 -1.9646475 -0.43374005 9.369339 12.552916 -4.849739 -0.9421912 5.070907 -4.416929 -1.7274874 -11.863981 -6.9869924 -5.8786907 5.238246 1.5967333 -2.6313095 1.4359868 -2.0858278 5.354075 0.016110376 2.6807997 1.5401654 10.044871 -2.200834 2.2244844 -7.108315 3.510611 0.69394463 2.493499 6.8172975	Haloperidol is a compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety. It has a role as a serotonergic antagonist, a first generation antipsychotic, a dopaminergic antagonist, an antidyskinesia agent and an antiemetic. It is a hydroxypiperidine, an organofluorine compound, an aromatic ketone, a tertiary alcohol and a member of monochlorobenzenes.
107273	-0.4847003 0.81906843 -0.1597903 -0.23228163 -0.7903793 -0.6124383 -2.3794997 -0.67029965 -0.5144542 0.65567595 0.53285146 -1.6073861 0.5647533 0.26737803 -1.2221003 -0.57678384 0.7982105 0.28942674 -4.389573 0.8829944 0.23501608 -0.2183455 -1.0043651 -2.1251075 -1.4067817 0.16486044 -0.20745094 2.0439303 -0.9694395 -2.1799128 1.0351084 -0.7624912 -1.1242319 1.7153988 2.724304 -0.027308106 -0.57550466 1.6005181 -0.13835068 -0.45622724 -0.38594338 -1.1485488 -0.95440495 -0.7244923 -2.2294946 -0.6547847 0.65016294 0.1789315 -0.17324167 0.5036726 2.3922498 0.94361836 0.6414533 1.1704359 -1.1921495 -0.3733057 1.5721564 0.123881646 0.0129093155 -2.1023095 -1.2809453 -2.4504447 1.218377 3.16492 0.26468983 0.31144354 1.3667943 -0.37259346 -0.73713744 1.3119057 0.4715985 2.201831 -2.224786 -0.21211424 -2.6796234 0.5540842 -0.8726234 0.37805527 1.0835086 2.5421824 -0.6474025 0.44460973 -0.80490243 3.4613512 -0.68241113 -1.9524276 1.3264185 0.24911729 3.090718 0.15610199 -1.2957071 -1.920829 -0.63456756 0.047489613 0.33235383 0.99887854 0.35503182 -0.15606862 -0.5282083 1.6271126 2.2923958 0.32283294 -0.56976515 -0.2637606 -1.0146719 0.5910673 0.19550304 1.4309188 -1.1165078 1.3491297 -0.4515692 -1.3115463 -1.3314747 -1.2710944 0.5011766 0.026041655 -0.6315251 1.557185 0.29998237 1.4084568 0.876829 -0.84322643 -0.4805218 0.6143249 0.33588386 -1.2405667 2.447564 1.5491931 -0.32500467 0.68766826 1.9409151 -1.4051795 -1.3986509 0.26916033 1.3105391 -1.1888493 -0.73679 0.04290691 2.0104785 0.20233479 -1.0474844 0.3418709 1.3275111 0.5500579 1.7018408 -2.6434808 -1.8810027 1.5827733 -2.1687512 0.03114912 -0.31211814 -1.1057799 -1.375266 1.7202653 0.8398914 0.37947685 -0.26244763 2.1727715 0.40788433 0.2912605 -0.3364923 0.35613555 0.3925818 -0.73741543 0.47324777 -0.90181196 2.2162323 1.018806 0.9272835 -0.27404812 -1.6707176 1.793428 1.124928 -1.7410738 -0.01572097 -1.1248984 2.5152986 0.3158723 -2.7956727 -2.7912467 0.27491564 0.032885365 0.118280396 -0.4774057 1.4882756 0.7977271 -1.4627403 0.42281592 1.4258245 1.4839163 2.4444318 1.7488476 -1.1832751 -1.1350735 0.24097306 -0.24125832 0.49020082 1.2443202 2.032384 -0.18935649 0.789496 0.32717937 0.94491494 0.06763756 0.42687172 -1.0679712 -0.35081583 -0.4869494 0.85473156 -0.67229754 0.3663869 1.1489286 0.02931939 -0.19285989 0.9624842 1.4975555 -1.1087356 1.9733149 1.6359415 0.1558948 0.45998478 0.12123138 0.063753374 0.0059788004 -2.3066888 1.125878 -1.0905981 -0.1644317 -0.7186241 2.1161485 -0.098152235 2.1476433 -1.187617 -0.28605196 0.7061722 -0.18326002 0.29367894 0.2710274 -0.8861796 -0.9427034 0.6373029 -0.6111987 1.1969578 -0.4963125 1.2302401 0.15633726 -0.15616766 -0.8202529 -1.5905919 1.0651121 0.7359953 0.6139371 1.6966184 1.3886709 -0.04731813 -0.31846106 1.4865893 -2.210273 0.59669906 -0.1098614 -0.047098238 -0.33109796 -0.9688649 -1.67091 1.2291443 0.08740481 2.5794895 0.53103316 1.7087767 -1.4820873 0.7974765 -1.0170188 -0.50644577 2.6716876 3.3226643 0.5913937 0.4990484 1.8428797 -0.19786505 -1.1092391 -2.002683 -1.3883188 -2.6137536 0.4666842 1.9506708 0.63233346 -1.0680314 -0.37043047 1.034315 0.7164936 2.1302514 1.3927361 2.5778284 -1.64416 -0.28001943 -2.932646 -1.0231317 1.5038598 1.6346742 1.2788727	3-hydroxybutanenitrile is a hydroxynitrile that is butyronitirle in which a hydrogen at position 3 has been replaced by a hydroxy group.
161243	-3.7967207 1.7366538 -3.3892598 -0.16348448 1.87665 -8.452335 -9.277501 1.6676521 -0.4096089 1.0480438 8.758079 -9.633008 -1.2275621 16.295353 9.053802 -1.6467302 6.551942 1.5976636 -13.846043 6.7959375 -1.5862942 -6.400759 -3.6988504 -3.9434836 0.359909 -0.3108391 -5.367881 11.101531 0.079441085 -3.2050583 3.6783695 -4.6394644 7.643143 3.5972173 1.4251196 3.8311238 0.033001058 4.868541 0.7611571 -5.695634 -3.6526253 3.8677325 0.32566082 -5.480436 5.814131 -5.22873 11.321811 -8.775753 1.3192568 2.8606603 6.60291 -4.9349337 7.3399367 5.9804707 -1.1861405 2.2748783 -10.067973 -3.8318372 -6.0239205 -1.8705876 0.5796979 -2.6963599 -5.789883 4.8004384 -1.3977346 -1.35679 1.5645063 1.4669708 -1.7643328 2.3314474 1.3114862 -2.9577858 0.93498623 -0.52877027 -1.428943 -2.2882707 -9.106378 14.450465 10.829618 7.1425514 1.9608908 -4.311646 1.1911378 0.91921955 -0.31084573 -1.1565919 0.14416057 -7.4539747 13.202686 -3.6749957 -3.7750432 -6.813155 -1.1073649 -2.7497163 -1.1242285 2.650568 0.46975735 1.6670058 -4.769736 -0.3140028 -0.86985505 -10.4310465 -8.783508 -4.357232 5.8900847 4.144541 2.1022851 -7.561379 5.3283186 1.3753613 -3.4308999 -0.08909063 -4.8932753 -1.2099239 12.619418 -4.6633816 -0.29992384 -0.3312216 5.35601 9.0858 5.6860757 -1.05919 -3.6611304 2.0732799 11.086162 -13.377722 7.828925 8.907028 -3.948832 3.7231371 1.906414 2.4686177 -10.313965 1.0102932 13.750368 8.658103 -0.5172712 -6.6162014 1.9888169 10.180183 -3.3010712 -0.52904356 0.79760754 5.3488374 7.636615 -5.873314 -0.8669967 -1.2814956 -9.301859 -0.6091441 7.287772 -3.2627664 -16.046234 2.3642678 -2.0709264 2.0987039 6.3909535 -2.743615 0.9920659 -9.510611 -3.7741632 0.3036311 -1.9797157 -4.6451073 9.895708 -3.786794 10.657468 5.5344253 -2.725207 -6.202642 0.38927606 2.5730226 7.835264 -2.175156 1.2333906 -0.56100035 3.3871102 2.5363798 -5.0801034 3.7015417 3.8706136 -0.48565763 -9.844048 -5.8572125 4.8141627 -1.8707172 -7.787914 3.251739 -0.10024034 1.8150034 9.103472 -5.1018744 -0.39788783 2.0472333 -5.7214093 -3.0456078 6.442149 -3.1824398 -1.2699919 -1.250247 5.398404 -8.223191 2.8584886 3.8037314 1.7910464 1.7858677 -1.2821345 -2.7113621 5.6490746 2.5353484 -1.8847127 6.0719748 1.8331853 -3.023646 7.006099 4.1780844 0.57462996 3.538448 -5.6877465 -1.7743983 6.8941927 -10.856634 -8.412691 -6.827422 -4.364868 -4.1637335 7.461388 -4.495394 4.8187623 -5.4549084 5.1641526 7.9909472 6.3651786 -1.721257 -1.7314494 0.60187256 -4.8268304 3.3195298 -2.244978 -3.0184972 1.1781446 -11.90035 -9.481843 1.1879553 1.1439569 -2.2532685 7.202036 1.9272901 -7.929932 -0.2763474 3.1670024 8.55487 9.659583 1.8873452 -5.799188 -0.43472296 4.2264004 -5.872695 -0.4232207 -11.685545 -1.722217 -7.4347405 -6.048598 6.4017186 -10.012451 0.25550306 -5.9916153 2.7486622 1.1442443 7.1062465 3.6800244 -6.1369543 3.2238648 12.359406 13.029447 -5.9828544 4.4028773 8.448737 -1.167057 -1.7049568 -13.64008 -7.09127 -8.61658 11.045003 6.257849 -6.615424 4.0839787 -2.0860727 7.7697663 -0.057635307 1.9265506 2.7395422 9.280707 -3.8209267 5.551324 -6.51672 -0.98003846 -2.2729702 3.0767827 6.849011	Chelirubine is a benzophenanthridine alkaloid that is sanguinarine bearing a methoxy substituent at position 10. It is a benzophenanthridine alkaloid and an organic cation. It derives from a hydride of a sanguinarine.
9546797	10.077314 25.122644 4.6520257 -12.141117 -2.9799953 -15.77651 -16.984217 1.9617608 -23.514347 19.16121 35.441517 -13.166236 11.623139 5.3120737 5.0596933 -7.00268 15.422354 16.640272 -31.074905 8.531954 -1.1854966 -1.6912959 1.3596356 -18.894552 -15.635941 10.962446 2.9963486 29.07078 -11.904685 -14.858628 0.7276772 -13.606731 -12.222905 9.458058 36.57949 17.143677 0.8431257 22.607803 0.40638414 10.7565155 5.141595 -21.381622 -8.135872 -7.3165603 -22.138878 7.052185 1.165168 5.376019 -8.211865 10.557071 23.543081 14.197547 18.41627 14.115571 8.471785 -14.759478 -4.741234 2.4276047 -2.6027925 -12.983927 0.52751714 -22.522074 -0.031133167 31.040892 5.403064 3.7680755 7.477054 -1.063658 15.139424 -23.75044 11.129978 -2.7931376 -12.538029 4.615588 -2.6026552 10.72032 -11.484715 23.774284 12.275061 8.780482 -9.162669 3.2261384 6.2047715 26.918694 5.529638 -1.1677872 -1.7608752 0.46733603 28.688942 -23.478573 4.6601424 5.7057858 21.164282 -7.6545777 -9.535265 -2.6451235 1.6466657 0.6128617 6.8444495 9.987615 12.694029 4.2176147 -13.591774 -2.8094132 -20.891521 11.767034 0.29616368 -0.40139782 11.656177 20.870106 -12.730749 -0.31448656 -29.181011 -12.05116 -0.47554383 8.417139 -23.032715 18.519428 17.110182 19.98328 35.762547 -0.4205108 7.013279 2.8554046 26.493395 -49.59358 28.062565 36.159557 -12.730419 31.238258 24.80067 -18.846199 -12.435856 10.033609 24.436813 -10.213754 9.784461 0.72518635 28.747078 15.048133 -5.702394 -1.4725931 7.271369 10.734799 23.64389 -37.89528 -8.326991 29.33276 -22.459972 -2.5553882 0.3446663 -3.1412554 -26.108116 4.331765 -7.265177 6.3156147 1.9244372 24.19849 37.32013 -10.891328 -27.55183 13.886708 -6.6039047 -11.580468 25.07708 1.8195494 8.670218 25.55135 -10.647098 13.604036 2.7675295 18.152771 -0.09419891 8.551123 -0.009552762 4.4999285 31.887604 7.0103574 -15.007232 -10.475603 -0.21229744 7.760124 -10.549143 -1.8922917 19.521313 5.3138013 -7.3892765 -4.5629253 11.039898 14.899366 5.24586 27.494038 5.3145113 -4.9523187 7.153663 14.812736 17.46666 9.689865 12.226818 7.591732 -2.1688547 3.7166734 7.441329 0.57914335 12.448464 -9.922338 1.3185422 -13.166938 7.128026 -4.3241844 -10.615749 6.1872663 18.250374 -22.616234 7.7898126 -6.3411756 6.305197 -17.513533 17.261139 -9.438746 -10.971071 23.767965 -16.139288 9.416585 -40.78442 11.763403 -23.039824 -5.2955093 -11.113132 11.598081 16.10291 6.8561187 -2.7260823 -15.66532 8.172691 2.8134801 29.018703 -8.445951 -22.296085 -17.004688 -5.1860175 -1.2730938 5.4884653 -6.964222 0.37499422 10.76907 -7.1509247 1.4524754 -7.856695 32.576443 22.533047 5.3942738 -2.0526006 1.998938 12.750151 -13.05351 23.292124 -9.594668 -22.109488 -13.311893 13.561411 -11.401155 -9.762994 -11.788984 9.869929 2.673339 17.978773 -8.103717 20.978773 -7.5483937 -13.412314 -2.4067576 1.0769191 2.123108 -1.5846897 36.104473 -2.15211 0.2662382 20.755093 -9.694642 -13.81895 14.53034 -11.482079 6.662577 19.119297 19.348057 5.3517027 -16.200886 16.198029 16.530502 10.681032 2.4516482 14.143976 -4.5938573 14.072033 -2.3786547 2.7580621 3.751702 0.095370874 4.9216084	1,2-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both the acyl groups specified is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
71297386	-5.4113736 16.777678 8.738073 -1.5268615 1.1352859 -46.561127 4.5664244 -1.1695836 28.989805 10.82057 -1.0498646 -11.503102 -22.40254 15.628968 12.061403 -5.2365527 13.22999 -20.528654 -56.185177 26.922497 -13.587931 -35.960518 -27.053587 -12.040265 -22.174313 5.2547283 6.1154857 15.671672 4.259407 -13.641485 6.6869926 -4.437384 8.033836 21.277946 40.53414 -0.17061016 -11.837018 24.049349 4.736192 -0.15680799 -27.39167 10.032995 -3.7302084 3.3855999 -6.9027343 -0.2978478 -1.2068545 16.152334 -3.834946 50.02043 17.527842 -8.273743 23.824669 3.8488882 36.08398 0.9794573 -9.033262 24.06998 -8.955341 -5.031718 11.058315 -18.227545 2.062264 14.106064 -14.579209 -1.2719091 10.978935 9.721585 -1.4751921 -18.935638 1.5258192 10.861584 -23.937393 10.703577 1.1920143 -15.686257 -40.75194 27.461983 -1.29375 5.415297 -22.755836 -17.905775 -12.400474 6.8402214 12.776872 -6.188247 21.262474 5.98779 19.719006 -8.770158 -2.7019668 -1.3145355 -0.95408034 8.236275 -5.6051245 -11.364591 20.66978 5.8849974 -0.016965002 -9.40434 23.02297 -2.1963155 -32.79373 -2.061528 22.950542 9.986616 -3.448513 2.5899389 4.101429 12.392984 -17.600641 14.449522 9.608506 -4.3641043 36.08363 -22.96132 -10.842558 12.88862 25.377748 18.761444 22.173035 7.896561 -27.36062 -9.652764 16.225151 -47.024544 37.896942 19.846336 -30.10325 19.24448 -0.96677035 10.383359 -30.005884 38.338432 50.38285 11.027432 13.075695 -8.337347 36.461224 32.795998 -18.587666 -0.10047206 8.735748 10.483122 51.376682 -18.181238 -18.32974 38.783527 -29.835989 5.0450444 20.764503 10.107868 -22.074522 9.161301 0.15842865 14.212738 43.986504 23.996763 46.704075 -10.650627 -44.360584 1.520373 -20.93718 -1.4975631 13.378125 -6.399127 66.16436 18.522427 -26.202236 -1.0216883 19.248968 26.478678 19.93961 -6.124165 -7.520684 1.5530173 31.208035 29.884098 -8.1399145 -3.9353864 -25.50975 5.3792787 -24.393963 0.8823374 3.307236 -8.06489 8.539788 -20.285059 7.9462934 -2.7332525 16.134026 12.503128 6.4288898 15.715866 1.9159015 18.174042 4.4461017 2.8271549 5.375331 5.4776235 1.6531751 -3.366405 13.16722 32.1895 13.058085 -2.4087594 -5.0566096 1.1271508 -1.5107431 19.222635 5.295731 -6.863873 -18.520401 -9.439177 -12.342214 20.797092 -4.6604013 -0.35551578 11.09575 -14.808296 -4.6093545 -2.5884805 -2.5804262 22.787123 -9.431442 -22.825756 -22.915344 7.92929 10.572778 10.676719 0.7729362 5.5216613 6.533421 4.255684 -5.470838 3.8139455 25.610296 -1.2984487 -32.655296 -14.8610935 -7.769919 -3.7681482 -1.6134806 -5.128742 20.535534 5.6487203 3.8667367 -16.445286 -6.4615846 -5.2887707 8.092465 7.9424195 -15.240869 13.777746 14.83406 20.336538 0.65421206 -35.521175 -15.39775 9.143602 -17.288061 -15.236718 6.118752 -3.0411038 4.6399083 -10.528322 16.458809 12.973304 23.66485 -4.4363623 2.650948 1.7235242 2.9556315 2.2530258 36.82268 33.28282 -3.290977 -16.586697 16.775888 15.981306 1.3667929 -7.546007 5.433953 1.2606521 23.034092 -22.374462 -14.566779 -10.291295 28.44474 7.951237 11.684105 -15.118072 42.446278 -3.6068819 10.738396 -36.371014 -5.971873 -9.828261 19.663202 9.460625	Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a branched amino hexasaccharide compound consisting of the linear trisaccharide beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine in which the mannosyl residue has a beta-D-xylosyl residue attached at position 2 as well as two alpha-D-mannosyl residues at positions 3 and 6. It has a role as a carbohydrate allergen. It is an amino hexasaccharide, a glucosamine oligosaccharide and a high-mannose oligosaccharide.
11365616	-3.2768712 8.073284 -5.6798234 -5.4304385 1.2928394 -16.581503 -9.242923 5.4551377 -1.0931108 5.312165 9.854592 -13.288316 2.8923972 21.17917 12.632111 1.1786519 11.307697 1.1924598 -21.991556 10.447884 -7.3838425 -13.775916 -0.057527363 -14.078553 3.0879538 1.1920289 2.1288643 18.26725 -3.6288898 -4.3855515 0.2125537 -4.182232 8.683572 9.902417 3.197529 4.6090703 3.244798 4.9957213 -2.5292687 -3.3405876 -6.6936502 4.2954392 5.552856 -11.117578 2.4637659 -8.297877 13.946532 -7.5036254 1.9106671 15.938743 12.952041 -1.5540048 7.7425437 5.5790586 -1.1473715 5.6949663 -14.567925 -6.183709 -5.437902 -0.18492672 -5.9095964 -3.9614556 -6.1650887 3.9535642 -2.5800712 -3.4421723 2.419744 7.559268 -4.189576 6.4736505 5.8201976 2.8072076 -2.0144768 1.6856375 -2.562252 -11.633461 -15.932359 19.007257 17.778645 13.32131 2.5050273 -8.080385 0.76154304 -0.041606136 0.9517645 -5.861648 1.0739079 -7.0580473 20.125511 -8.7083845 -0.37384638 -10.841787 -2.5226727 2.5868466 0.020994574 1.9442378 3.2316527 2.941892 -13.501523 -2.1205335 2.0287771 -15.613866 -18.504528 -3.29031 15.714439 3.1307864 -4.5281115 -8.7196865 2.391018 -2.0900347 -9.139706 -4.5389905 -2.5481076 -2.5633073 16.39633 -11.93005 5.359057 -2.0478625 5.9788756 14.230249 6.9364986 0.53794336 -11.418552 -7.185949 17.555815 -15.390975 12.204275 11.776098 -8.115724 5.221189 7.0909114 3.7857294 -17.985981 0.050423943 21.866179 13.353815 -1.327741 -6.432488 8.649288 16.14492 -6.444392 -3.146138 -3.1159225 9.123505 20.278772 -14.340433 -4.088275 1.7218728 -15.178732 3.4972758 16.350086 -7.634717 -27.55017 5.7607517 -5.3041573 3.044588 15.305678 1.0888283 -1.5938563 -15.994832 -8.675979 1.1032541 -4.3270574 -5.41793 10.487765 -6.2465596 24.840298 8.6216755 -8.771082 -12.424853 -2.9809744 3.6315544 14.971778 -3.1222854 3.4614365 -5.4495993 7.028475 5.2635665 -7.6705546 9.005138 9.752877 -2.2886775 -19.574078 -6.5362997 7.521868 -5.999688 -11.614221 2.9770138 -1.3230966 5.1252346 9.797749 -0.8298573 1.7455266 1.403829 -14.060392 -0.46041298 9.089081 -5.3267713 -1.4048185 -0.06289593 4.693755 -19.92344 5.2475924 8.135066 0.29485708 -1.6779457 -1.20139 -4.704081 11.339561 6.423082 -0.6138914 12.155536 0.74561715 -3.431528 6.436613 4.226704 -3.9814842 4.571573 -1.2742879 -9.972246 4.814347 -16.818146 -11.625797 -0.8401603 -13.299933 -6.0319767 8.274407 -4.149793 0.84701014 -8.09509 10.776594 16.754353 7.1176972 -3.3834724 -7.289831 1.7785368 -3.789004 2.6733317 -0.53248763 -8.13287 -1.6757354 -11.799721 -10.720446 1.6408631 2.8562794 -5.989272 4.7949433 -0.23817328 -4.8523445 -0.0602687 4.428992 15.539017 1.1295888 5.2766933 -5.8335876 -0.21428005 7.7165117 -14.441782 0.58869946 -7.1615233 -3.0440927 -8.94424 -11.364929 3.772981 -17.69785 -2.7137744 0.6094518 2.412189 1.9160016 9.280756 6.01679 -5.686576 -1.616959 21.220974 17.193766 -7.230864 7.959892 10.243516 3.8856277 -1.4339954 -19.654274 -13.413427 -7.7294154 12.491193 11.456397 -13.326346 2.7253523 -2.0695212 15.433602 5.317964 -0.7749381 -0.4803499 16.865383 -1.8639727 2.1665077 -12.963872 10.428365 -8.603353 4.7770667 8.8796425	Guangsangon K is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and dihydroflavonol moieties at positions 5'', 4'' and 3'' respectively. Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a member of dihydroflavonols, a polyphenol, an aromatic ketone and a secondary alpha-hydroxy ketone.
70698047	3.226154 3.9872353 -3.4404738 -1.9107894 -5.7215242 -0.88504356 -3.3418903 -0.17341305 3.2489264 3.0428414 7.1696033 -6.752032 -2.5427642 12.372927 -0.7071038 -1.4728636 13.25141 1.1018558 -6.7011504 5.340122 -1.6583391 -5.7361674 -8.647018 1.6023849 -4.6129794 -2.533885 -1.2986847 10.329284 -2.3859885 -6.9572554 1.82092 -1.7849212 -1.2024937 6.328101 7.3903956 -0.6902248 0.37748054 3.1478572 -4.8422594 -1.7554005 -3.120666 4.418972 10.271381 -3.2175019 -4.274887 -0.8027181 2.760425 -2.5662892 -0.4850816 -2.647028 6.8235364 -5.455894 2.1902928 1.4052606 -4.1255994 6.5443397 -2.30107 2.8901808 -4.3965473 -3.0524166 6.744913 -2.6165705 -3.9734073 11.590245 -4.0886235 -2.311562 2.0251868 5.2609954 -0.6913301 0.8693879 -5.6269846 -1.0737759 -4.8216724 -2.161132 4.1110454 -4.345886 0.12720281 9.8667755 7.3226476 8.188844 -1.8551145 -2.2451506 -0.92228717 11.127131 0.66837835 -5.20094 3.2218602 -4.893676 12.219648 -7.637536 0.9948846 -0.73939335 -2.9171555 0.6433021 -6.4124546 8.69668 -0.86150813 2.526413 -5.3017755 0.08383835 0.5952153 -8.502253 -6.7012963 3.0110664 5.1014314 4.7215557 -0.8915386 -8.776055 -6.9271936 10.4676485 -4.242119 2.4547954 1.1896727 -3.501305 9.592403 -3.3603709 -0.734087 -1.4574809 5.876483 6.320608 -0.9252901 0.7704248 -3.7643516 2.2394276 8.445355 -9.320835 10.105205 4.342396 1.008602 8.554842 1.9220214 -0.9680744 -10.602018 4.0381317 10.970629 2.5029104 6.2321053 3.991412 6.5900784 8.321057 -2.0496256 0.42688793 0.61701584 1.5093921 3.292386 -1.7234932 -9.550344 8.512069 -1.7995098 -2.5792987 -1.0343792 -2.1182477 -8.219695 0.9202045 0.923499 -3.183597 2.043524 4.173936 4.71791 -3.8977695 -3.476417 0.828784 -10.961492 -0.8736341 -7.583365 -4.396944 13.09209 3.9241552 -8.01052 -5.754618 0.7063145 4.270342 5.035764 0.18017654 -2.2538981 -3.369492 -1.2295159 6.257895 -3.0476928 4.595912 -1.0849113 2.674353 -5.4513574 -1.554786 4.099718 -2.6187425 -6.638214 8.005205 -0.05230902 2.2132604 9.292488 2.1992416 3.573261 -5.1817584 3.7590778 0.6320386 4.668832 -2.0140095 1.612984 4.85831 5.676283 -0.8035605 1.5458333 4.718227 3.9755418 5.842875 7.1685305 -4.5600286 3.6341102 4.6957316 2.9773605 0.056205407 -1.1544569 -0.3336754 3.7283652 1.2799224 1.0688636 -2.4267836 -4.7259665 3.6553617 6.158633 -9.371869 -2.708422 -4.0980725 -3.8473992 -5.8605943 0.30863926 -2.5444593 -0.35391498 1.674291 1.0080483 2.3636656 3.123167 -2.4033785 1.3130641 2.0193052 -0.24538872 0.33991498 -2.0469995 -6.2916727 -3.1954412 -5.6396585 -8.246146 2.197476 -5.4878316 -4.0129595 2.133434 5.21472 -5.336405 -4.8707504 5.535006 4.1129093 0.979514 -0.6073397 -2.7669568 5.1962013 4.4930363 -2.584799 1.6872584 -3.8356564 -4.587059 -1.6480237 -8.316284 0.6292065 -5.023608 -4.6306515 0.06450176 0.5519852 4.267551 -0.70619226 3.4941814 -4.257559 -2.7927291 10.641187 6.75566 -2.9619362 -1.3602426 2.6132755 -7.2356997 -6.9621887 -12.443424 -2.303139 -5.682437 4.1947956 1.0201375 -4.122242 -7.384879 2.1810396 5.7606497 2.890331 4.071556 -3.8749564 14.821159 -0.042575657 -1.6664398 -11.216492 1.653493 -1.5254421 0.5114345 5.762835	Asperparaline A is an alkaloid isolated from Aspergillus aculeatus. It has a role as an Aspergillus metabolite. It is an alkaloid, an azaspiro compound and a dicarboximide.
54287559	-0.7261396 8.549633 0.63684636 -2.6200967 3.9022548 -13.720892 -5.305802 6.136818 5.2025 4.9849467 4.23624 -11.484238 -3.1171281 7.8761897 3.645283 -2.309847 1.0054212 -3.1813252 -18.29705 6.45549 -8.03414 -6.7818356 -12.159504 -5.6991463 -5.842312 2.9475667 -1.9168328 5.437794 0.065820664 -8.930337 2.1488123 1.2794693 3.611706 5.3193827 10.446183 0.79839647 -1.7379081 7.6329503 4.990971 -0.9477313 -6.1440654 0.06357671 -1.1851715 0.6928921 -7.5265827 -0.5608967 1.7936693 2.0899494 -0.8089372 7.4330077 7.2714806 -1.9406631 4.247528 4.6348743 7.073863 -1.953054 -0.08025129 -1.214325 -2.6889389 -4.768636 -1.437437 -5.954682 4.0676217 4.9258323 -6.9864783 1.2868799 1.4566087 3.3740115 -2.1900392 2.525034 0.8936151 1.1893463 -7.014163 0.101391435 -2.967633 0.689422 -7.2032995 6.165636 1.190213 4.222105 -4.503118 -3.6169152 1.3421856 6.2754965 1.0211372 -0.6863103 5.0844865 2.7298398 4.1677556 -5.897391 -2.309143 -2.447095 1.4445617 0.37256268 -2.3996248 -1.9691617 2.5850756 -0.9988096 -2.3668988 -1.1084981 2.0776289 1.5616528 -7.183051 0.8184881 4.0898066 -1.1906499 3.5095832 1.5395277 0.3023024 5.694648 -4.684008 -0.27058852 -3.2193654 -3.6296084 7.5226564 -4.1062064 0.95808935 2.8993902 10.846866 7.451253 7.1043735 -0.86660683 -12.898806 -1.2701579 6.9181213 -8.049933 16.263702 5.3458943 -4.151464 5.2767735 3.9725568 3.0600424 -7.817675 10.041793 15.452787 2.105918 0.86383086 -1.6988083 12.287973 8.869981 0.98551655 -1.3439837 5.387764 7.7190537 13.727998 -5.9163423 -5.260845 12.44248 -12.027318 1.3512199 8.498702 -0.48902822 -12.558169 1.4250842 -2.490281 1.8897533 10.516247 7.332908 9.354365 -5.8563337 -6.121933 -0.6379168 -8.670343 -5.1605515 2.0873568 -8.891957 19.615215 6.111043 -2.4613664 -1.4701979 0.3646456 -1.5296396 8.549357 -4.7687173 2.694339 -1.2937111 7.4902883 0.5081546 0.45524406 -0.14392531 -0.49993035 -1.6303427 -2.4309423 -4.3599653 8.8431635 -0.04448992 -2.5538576 -4.276734 1.4460322 -2.8350813 11.907995 0.95675105 -0.38875797 -2.4763503 -4.6477685 2.6652393 -3.502759 -3.2217019 1.9017574 -2.96906 0.3990889 -4.2039733 4.354866 7.366869 1.6651618 0.9862937 2.637357 -5.9698033 6.4707594 4.475519 1.6923628 4.145764 0.07790746 6.394488 0.95943093 8.520674 0.5301881 4.4150105 2.056447 -3.1316254 -0.5899639 -10.504524 -4.853178 3.546144 -8.9980545 -5.2815933 -2.94995 -4.2255707 1.3508426 -2.191192 -0.3393548 6.215456 -1.3957138 -1.4674919 -0.85687876 2.6217365 7.5215054 -0.19370541 -1.4754548 -3.374028 1.3767964 -5.972348 -4.434842 -0.5305203 3.5181804 -1.3080646 1.8601383 -5.3458543 -3.6508706 -2.954357 6.8871894 5.0634837 1.9980539 1.160396 0.42064038 6.2033343 2.1608827 -13.188324 -3.5941458 -2.2416606 -3.600394 -4.755488 -1.0108527 3.0780938 0.64797705 -1.6814924 4.594785 3.2588136 3.7005181 0.7756985 -0.44827902 2.9651742 5.8865724 3.0395288 13.704819 1.3821774 3.1745493 -3.1994498 -1.1632122 0.3564667 -0.38459444 -4.6645274 0.7789015 0.62329614 5.278602 -6.5005136 -1.2216483 -4.104423 4.554221 -3.0093212 7.849411 -0.5324924 8.170322 -4.166908 1.1361892 -7.8493285 0.15922193 1.2235949 1.5258529 1.2557218	S-adenosyl-L-cysteine is an L-cysteine derivative in which the thiol hydrogen of L-cysteine is replaced by an adenosyl group. It is a member of adenosines, an organic sulfide and a L-cysteine derivative.
21594298	-1.1211308 2.9679968 1.447456 -1.9298505 -2.8199563 -8.315533 0.88746357 -0.30602768 3.861329 3.533961 1.8283836 -1.8515437 -3.0822058 -0.17959866 1.175879 0.15615164 4.226386 -3.3481355 -8.997745 5.1145735 -2.0095096 -9.76217 -6.036158 -1.971374 -2.207096 0.5085399 2.8727562 3.7786539 -0.2433449 -3.9864106 1.3388872 -3.121899 1.0136316 4.8574862 5.853822 2.2930982 -2.5809426 5.00142 0.47533637 1.4460336 -4.792783 4.61506 3.146593 -0.061298817 -1.7426817 0.48032796 -0.22383592 3.5628881 -2.6227238 7.150919 3.8939245 -1.7479057 3.7004986 1.9609625 4.5413647 2.2744327 -1.4029528 6.616151 -0.77933556 -1.627897 4.298803 -3.2412252 1.4205693 5.2487574 -4.4881897 -0.38178384 3.7814593 1.72771 0.32900947 -2.4247236 0.53194743 1.9183998 -7.0929227 0.4249819 0.6765367 -2.3673007 -5.566778 4.3185997 1.0133513 2.157349 -5.052705 -3.9971943 -2.6759422 3.076421 3.5060744 -3.6330655 2.6086602 0.7897835 4.668789 -0.305399 0.515097 0.66174376 -0.5077708 3.6921592 -1.7600788 1.798457 3.812815 0.25710174 -2.5617876 -2.2430003 4.6549835 -1.5249106 -6.4793053 -1.5231428 3.139061 1.0065017 -3.2684445 -0.15041459 -0.22780766 4.5170803 -3.7307644 1.5549343 1.1731678 -0.6264192 7.6603045 -4.540166 -1.159791 3.1486578 3.4031825 4.2659364 1.4288614 1.7508881 -4.4407687 -1.3594956 4.271432 -6.294134 6.1312346 5.410613 -4.5745964 4.643923 -0.0876444 4.382771 -9.469182 7.34655 9.677271 0.60986334 1.5398977 -0.46391165 11.296656 6.0647087 -2.1627934 -0.8063719 -0.043944478 3.2518857 7.9858994 -7.2249913 -4.829523 7.584817 -4.2150726 0.56348133 0.59242254 2.5707004 -5.7585726 2.4158027 2.2456436 1.9694749 8.602804 4.9533677 8.100071 -2.4410098 -8.522174 -1.3541734 -4.7008543 -1.1753159 0.25584632 -2.3296244 11.891657 4.0662866 -7.3196497 -0.5493567 2.8105211 4.662735 4.875667 -1.1479857 -2.2407541 -0.1074553 8.987809 8.026545 -2.3023748 -1.5458727 -3.2339187 -0.9530473 -6.145273 2.61677 1.224321 0.565368 -1.0578343 -1.47722 1.890363 0.04493013 5.261856 3.1821613 2.5233388 0.3161609 0.65802985 3.371114 4.328505 1.0596412 2.1498532 0.8774153 -1.229948 0.32754618 2.3581316 6.4535108 1.3283702 -0.49903095 2.5469234 -0.1275667 1.6324041 4.019354 2.0760202 -0.8408595 -2.6459706 -2.293181 1.3013456 2.6241772 -2.1966283 -1.4959465 2.9268808 0.08238928 -0.034469448 1.8695449 -2.9114943 5.040133 -3.9686327 -2.4641333 -3.5330696 4.3167315 -0.37769654 3.7732065 0.102067456 1.0444133 -0.73868424 0.077611536 -0.30798873 0.43385762 2.3093526 0.19827782 -6.5193515 -5.035674 0.29363614 1.0953022 -1.5746155 -0.6459727 2.185342 -1.6223416 -0.42598596 -0.9777243 -2.6747062 -1.0781511 3.812847 1.050753 -2.6795735 2.947867 1.3097854 2.192379 1.5694933 -4.137824 -1.0280932 0.9003901 -3.3484294 -3.9756474 0.2664081 -0.58364135 0.26990902 -1.9603741 3.7566845 1.8034483 5.1838794 -2.9368184 1.0094856 0.9285646 0.014320245 2.8130217 5.692425 4.7875786 -1.7026167 -1.7262939 1.0723195 2.4156747 -2.646883 0.36222523 1.9010849 0.6917441 3.2601938 -4.8370852 -2.937036 0.039996624 5.5252 1.6073835 5.9901686 -6.163439 9.319275 -1.4198719 -0.7121687 -9.473054 -0.59280914 -1.814259 5.527383 3.7288692	5-acetamido-3,5-dideoxy-L-arabino-hept-2-ulopyranosonic acid is the ketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9. It derives from a N-acetylneuraminic acid.
86583482	2.8840992 7.5319057 2.439187 -5.585144 -3.314015 -6.151861 -5.792584 2.9339683 -8.311074 6.7736907 10.299878 -7.3395634 3.0890892 1.4184012 0.53734744 -3.7016194 2.3703434 4.248808 -11.507807 2.0651798 -4.542626 -3.9657977 -0.57878155 -10.115058 -4.9127913 6.801238 2.937942 10.468146 -5.1234245 -7.806533 -0.7928206 -7.0130105 -3.4418862 5.4813313 11.22373 6.9631314 -1.2889471 9.588424 -2.362959 7.1020703 -0.19951066 -8.403773 -1.1872033 -1.7610493 -8.60842 3.112328 -0.43206373 2.604099 -2.9941506 5.0868793 8.4768305 4.718007 7.3755097 6.6037803 3.7214594 -4.7355766 1.0221846 0.78218406 -0.445536 -4.292551 0.21815518 -9.8543005 0.4151249 11.287824 2.7391949 0.30313995 3.0639734 -0.9197889 3.5233204 -7.1527147 4.0066953 0.50711375 -5.565898 1.5378468 -2.7070863 3.003022 -3.2786198 6.9386806 3.5055242 1.6720794 -4.667691 -1.4535223 2.5143242 8.584158 2.6415384 -2.4322302 0.6544747 1.8683858 10.160114 -6.1072965 1.8963034 2.3051496 6.4198704 -1.8917229 -0.98321104 2.2637575 -0.12087764 1.2752272 0.9965496 3.3878002 4.964835 1.1219583 -6.1557274 -3.2379367 -6.594985 3.2070913 -1.5336487 2.213841 3.8852828 6.370608 -4.8162723 0.0110935625 -11.13963 -4.304766 0.29214227 1.1273834 -6.041768 5.8085546 6.4528136 9.093345 12.027439 1.4493562 0.031858757 0.90881014 6.3625216 -14.803074 8.121866 13.371798 -4.4047685 8.469896 10.363046 -5.4888663 -4.9473157 2.405643 8.000675 -4.4611583 2.2783864 0.1353722 13.328388 2.1351924 -3.755466 0.022308424 2.1268768 5.990041 9.301037 -14.705861 -2.550953 8.253075 -6.7696342 -0.06866603 -1.1501366 -1.4728101 -11.576419 2.4735234 -1.0703555 1.5992496 2.1106067 8.704795 13.432966 -2.6780062 -11.057907 5.470531 -1.4274362 -6.5926857 7.7383113 0.42518875 3.6044536 7.646737 -3.1137974 7.086776 0.6014678 8.839476 -0.34591419 1.7514908 -1.7277414 2.178213 12.197241 5.4376593 -6.455824 -8.339458 0.77463806 1.7676756 -6.010424 1.6898583 7.2371035 1.8404623 -3.2622364 -0.6915726 5.173391 7.766182 2.6046426 11.702447 -0.12928423 -2.652675 2.2168632 5.3905883 4.9508224 4.7478843 4.0300026 1.0119382 -1.3467741 2.2822058 3.5885937 0.66244376 4.202454 -4.800247 -0.06540816 -3.3695621 3.1097705 -1.5105637 -1.4523038 1.1898217 5.913108 -7.2263455 3.1826704 -2.1930792 -1.8496685 -5.493318 6.9188356 -4.1546154 -3.0656347 7.462925 -4.474675 4.755942 -15.7437105 3.374712 -6.56563 -0.28119516 -6.099226 5.9200435 3.739631 1.6347319 -2.0225616 -4.274463 4.5327163 -1.8979468 9.776108 -2.8385777 -6.9800835 -5.0931706 -1.5994589 -1.8656919 1.9574374 -3.5125954 3.592077 4.102465 -2.4992518 -0.23058984 -4.3529196 10.064706 9.122671 1.7457948 -0.79531646 4.4297814 2.802966 -4.886583 9.07288 -3.5593152 -7.8139596 -4.199806 5.374228 -5.239688 -2.7869205 -4.02753 2.1831946 3.418725 5.671056 -4.0441594 8.9948845 -3.8295102 -3.6108143 -1.8458874 -0.74878514 2.4536107 1.4738201 11.938993 -1.0051205 -0.6692542 5.985255 -4.2232203 -6.716795 5.279898 -3.141079 0.6879759 9.344028 5.9896116 0.12225741 -3.2157679 8.070688 6.7586093 6.899375 1.86547 6.688174 -3.8336136 2.5331244 -3.690873 1.2076365 2.0040507 2.492477 2.8999124	(5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid.
9548602	-0.61226803 3.1492527 -2.976237 -0.08622083 -1.0923866 -3.4966326 1.313244 2.5757363 -1.8280599 3.650574 2.3054342 -3.8325121 0.19487295 -0.74743915 1.1190989 -2.2013235 1.4410139 -1.9778428 -7.378052 4.2989154 -2.7761555 -3.1840432 -2.9736285 -2.5965817 -2.1829612 1.7765708 -0.8152514 2.7955494 -0.6699175 -5.902855 -1.3766136 0.8866006 0.26212448 4.4163103 3.5122228 1.460614 -1.4699059 4.462572 1.7675482 1.3561156 -3.8380656 1.541275 -1.6074159 -1.9767103 -4.0158343 1.5130451 1.48982 -1.9782602 -1.1914916 0.8364769 3.2403646 -1.4307289 1.9766785 2.4066296 3.66757 0.4671394 0.27181524 -1.0487031 -2.1278095 -2.4033284 0.35037372 -1.9296207 3.2011888 5.089642 -3.23751 2.4893925 1.397941 -0.11864151 0.4260893 0.49384725 1.5544384 2.2674751 -6.250979 1.3119153 -1.0869215 -0.6520597 -1.9649724 0.8867763 1.8710474 3.0809002 -1.412463 -2.1999288 -2.4887083 2.5530543 1.4010897 -1.4681854 2.0914197 2.023455 2.4082978 -0.41973925 -1.2707027 0.34681624 -0.57106674 0.7202147 -1.1938545 0.2576977 2.0376432 -3.0834184 2.5499392 -0.10196262 2.7956014 -0.28221554 -2.7619643 -1.2750635 -1.0383326 -0.68515635 0.4352829 0.078259595 -0.16813907 3.2548382 -3.8407855 0.44309178 -3.1709476 -0.92742705 1.8474407 -0.3622025 0.6179695 2.0081043 -0.398719 2.671973 1.9096406 0.047774658 -3.9749262 0.3360226 0.24089202 -3.7641356 4.442453 4.727513 -0.6456622 2.8130178 4.6138105 -0.5619781 -4.7526183 3.7979956 3.7664418 -0.68466616 1.730804 -0.576536 6.3653655 0.727072 -1.4587537 0.11677596 -0.69610226 1.5229846 4.9072366 -4.5466795 -1.780712 4.5770836 -3.5536728 1.3676008 3.0337067 -1.3679433 -4.4136353 0.82169783 -0.7631529 0.8505955 4.5824776 2.9528136 3.5801 -1.9570124 -3.6530652 -0.02909838 -4.1713314 -0.1467875 1.0235103 -3.8519125 7.657408 3.7601938 -2.4405234 0.78708947 0.9506961 2.2336974 3.3906386 1.5891218 0.7011058 -1.7316924 6.2902794 3.0177195 -2.1026745 -1.4758984 0.7079169 -1.4537548 -3.425286 0.10691416 2.4628174 1.4204684 -2.367157 1.2906634 0.4757491 0.1809541 5.081498 3.9851155 1.8726373 -0.76474917 -1.1663692 1.5549278 3.7513895 1.0141604 0.06166029 -0.012018099 -2.6335125 -2.4965193 2.2509506 2.229622 1.1631355 -0.707526 1.2342039 1.2439227 1.1524615 3.6840947 0.33373168 3.18278 1.7631079 -0.9668004 3.9048462 0.67239714 -2.2455668 2.587066 3.4768848 1.1056767 -1.6409254 -1.4703668 -1.4843435 2.8802629 -3.9946382 -0.62907594 -0.5328399 0.107618585 -2.0979326 0.057740718 1.5374341 2.5579913 -2.9504147 0.22065449 -0.42404842 2.0197866 1.2968397 -1.0500282 -1.9098035 -1.0186207 1.5323782 0.32184076 -1.4731181 0.7288028 -0.22747454 -2.7625997 0.38138837 -0.3555581 -1.5537043 -0.40751544 3.320101 -0.7343094 0.5967343 2.8735507 0.43405163 1.9628999 1.6938394 -3.1282623 0.10980523 -1.1559142 0.7882668 -2.0155218 -0.17681894 -0.7921872 1.063179 0.4433843 2.6897702 -0.71192515 2.0914981 -0.27674922 -3.1573372 1.4531072 3.312135 0.3782274 3.254179 -0.4055353 -1.8810004 -1.3296101 -0.3991201 -1.6177263 -1.663909 -2.3810208 -0.6880795 -0.80343497 1.6661987 -2.7448175 2.5091217 -0.6058218 0.72728884 -0.5109058 2.7937484 -3.876664 1.876467 -1.8988272 0.38461727 -3.6306362 0.7130226 3.0138848 4.5537195 2.2795413	N-phosphocreatine is a phosphoamino acid consisting of creatine having a phospho group attached at the primary nitrogen of the guanidino group. It has a role as a human metabolite and a mouse metabolite. It is a phosphoamino acid and a phosphagen. It derives from a creatine. It is a conjugate acid of a N-phosphocreatinate(2-).
86289127	11.666275 23.531902 8.214214 -13.654047 1.5251613 -25.297977 -7.3411 12.960499 -5.777577 13.771311 23.395527 -16.483349 -0.1907919 2.8783305 0.90986645 -10.772829 5.554498 10.220894 -33.527256 8.632035 -16.038464 -14.358116 -6.9745026 -23.797337 -17.22234 14.118232 2.2830718 23.777002 -12.8632765 -15.006515 -0.5205214 -11.610223 -4.9301815 14.759939 31.63771 13.06195 -4.601873 30.3582 -3.3055265 12.307333 -11.075001 -15.815541 -6.5956206 -10.35902 -23.452738 5.2375197 0.26432574 6.4942694 -7.2929463 15.360641 28.368338 6.185974 21.142582 12.735825 20.54672 -15.885779 -1.1728554 0.35634124 -8.912823 -10.463183 3.8948405 -25.760246 1.8262693 30.084593 8.47243 4.49489 5.140833 -0.86080986 12.790948 -14.773774 3.4363868 0.8840535 -19.106678 11.660364 -3.9419785 2.7330925 -18.209818 19.608646 6.9219165 6.457624 -14.571848 -9.118144 -0.8343071 14.545705 4.128591 -1.0410087 13.49696 9.817246 29.328024 -15.800455 3.8414335 8.825499 14.316382 -4.629916 -7.398864 -1.8804756 15.510737 -1.3894032 13.590985 10.11763 18.705713 9.862635 -18.317057 -3.981335 -18.00861 7.7373486 2.666479 -1.6016835 12.646445 22.492153 -17.72036 6.2501884 -18.136917 -3.990324 11.862194 2.3905594 -11.808211 8.30526 21.277206 19.740726 35.323994 3.4723597 -19.481201 -1.027621 16.827055 -45.241806 28.108341 32.489197 -5.5102806 25.220354 23.664656 -11.615053 -16.132502 16.70343 29.22387 -2.8983412 17.63233 0.8158082 34.03885 12.003288 -10.964015 0.37263077 1.3766524 11.875933 34.170162 -36.058174 -8.687795 34.422012 -23.403152 2.3455555 12.073499 3.4652724 -25.878378 0.7290468 -7.0366817 11.002332 19.470251 28.65347 40.345337 -6.974188 -29.575178 11.68708 -17.22465 -13.526958 20.290838 -3.952475 24.488869 22.242718 -22.08319 13.442077 15.175814 26.299887 2.259221 1.5492785 -4.595008 -1.012373 35.012966 14.27042 -12.952488 -19.325098 -4.13084 7.3999624 -14.958266 -0.7503604 13.448035 3.9334168 -1.2928677 -3.4821444 12.313253 14.308704 6.8166327 32.959774 1.9626632 0.110002935 -2.5579627 7.1747828 10.5835285 11.4122925 4.317041 4.4657283 -14.962377 -3.1944022 12.5642185 14.409304 11.843773 -7.571935 1.604851 -0.2064001 8.47296 10.492525 -9.249312 -1.7480525 6.7776594 -18.000269 -2.4862359 -2.085085 -6.4992623 -5.6969233 25.659647 -8.200776 -11.958048 10.627573 -13.574777 14.390914 -36.896038 -2.573288 -15.5888195 -1.4654549 -10.118156 11.604443 5.6376805 10.420848 -6.8919263 -10.512798 3.7595723 0.595368 33.51078 -7.232549 -16.368788 -6.703025 -1.7127489 -3.302761 5.6171336 -9.271721 13.187934 7.6313715 -0.1268048 -3.1465774 -4.944367 17.180023 15.918268 -0.29000324 -3.498502 3.9831781 9.506201 -1.3772055 13.124539 -21.78545 -16.707792 -6.284844 4.601311 -11.533372 0.3157765 -11.032091 15.460694 -2.1219914 5.9677544 -9.415612 19.836449 -8.977728 -9.96623 -0.93401325 7.686392 -0.9310038 11.748859 33.03565 -5.262727 -16.706175 18.492006 -3.0992754 -3.7426088 -3.2712536 -13.262957 -2.2538493 22.130194 5.184744 4.2196574 -14.466633 14.297884 11.293496 18.235535 2.7498815 19.97385 -4.580206 12.321 -15.88328 2.2427847 2.0495758 10.452117 11.824514	1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-) is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate.
105021	1.933428 9.417227 2.2480948 -0.46004763 0.2363162 -11.462318 2.1588438 3.334261 6.0123367 3.7512653 3.970206 -4.1258197 -3.4629602 5.6499615 1.3573996 -1.3197064 4.707149 -1.5419253 -14.985216 8.302837 -4.4850063 -10.310275 -9.27175 -1.3055044 -8.159479 2.347698 0.028506577 5.171262 -0.80454254 -3.5828302 -0.24483865 0.1112822 2.5682812 4.67915 9.9986515 1.0784066 -0.44241673 6.685119 -0.96068454 -2.093149 -6.5430408 4.058003 -0.9807909 -3.1228619 -5.8827763 1.1641697 1.5909364 1.6193146 -1.5651795 4.687955 6.091198 -2.398231 4.1203327 2.4884996 7.5203924 0.5189143 -2.9194329 3.4062152 -4.8516855 -4.4008365 3.8576047 -5.2655735 3.8290925 9.547083 -1.9098494 0.24552365 0.564597 1.3799765 2.6785607 -2.1733563 -0.7675551 4.035959 -7.9320745 3.8633895 2.8189669 -0.3728959 -6.846444 6.941443 -0.8694894 1.585261 -1.4503973 -3.8227212 -2.357686 0.039494283 -1.3224999 -0.9785752 8.069722 1.8270642 6.7477 -2.0923505 -0.5386511 -0.90731204 1.5991435 -0.26328415 -2.1184075 0.8943413 8.462667 0.12272632 2.1549582 -1.1150155 7.2381563 2.6402028 -8.380029 -1.539928 1.5808235 0.04159391 1.9775486 0.2207467 3.4273283 5.913591 -5.142772 0.57384557 1.6483507 -0.6733655 9.252629 -3.4378636 -2.4460058 -1.6322838 4.706782 4.022056 5.746773 1.8373249 -13.219433 0.14422391 2.913643 -9.022775 8.188422 6.535463 -3.6429741 7.0884204 1.1499445 3.657729 -7.6837354 8.366474 14.644468 1.3306646 8.0828705 -0.36557114 11.369938 6.829442 -1.514662 1.1449833 0.5485518 3.0982113 11.789595 -7.746721 -4.861941 11.061869 -7.52427 2.7906888 6.5990157 2.6889231 -10.087056 0.6875214 -0.68856585 6.0908484 10.998135 8.79383 10.768305 -3.6337686 -6.9040375 0.55463725 -8.5691 -1.5842822 1.3180103 -2.96069 16.681099 2.1976573 -7.279674 -0.98453003 6.0142527 7.626202 5.8627834 -3.1406608 -3.1138332 -0.8783358 10.199277 4.7646565 1.6357348 0.9029816 -5.7062 -0.64753145 -5.9018884 0.21746695 4.281263 0.40723643 3.596542 -3.2551866 1.222954 -2.2879272 4.7604322 5.9261003 3.080012 -0.27792612 0.5395654 5.333554 5.1166716 -0.8049402 -3.1232655 -0.13786404 -3.7223544 -1.6548213 6.459266 7.324988 4.5918064 0.85464054 0.21336403 0.8399863 3.313505 7.7962594 2.4454598 -0.54282945 -4.5593896 -3.0934412 -1.5805295 2.2066214 -2.6848755 4.1695905 8.209799 -1.0474141 -3.8300562 -3.5872395 -0.6786387 6.5769186 -2.4714909 -7.0170913 -5.149889 2.6234286 1.0348606 0.2361348 1.0145772 2.7012455 -0.33977148 3.0644224 -3.616678 -2.2476852 6.3968935 -1.5119863 -6.674137 -4.1605043 -0.7097711 0.08313376 -2.458813 -0.7725608 6.763524 -1.1460091 -2.9461286 -3.3518128 0.86358416 -2.0064569 2.0749626 1.1773686 -2.6759462 2.2467678 2.8831306 4.4689703 -1.5355428 -8.332717 -3.3139663 2.6822813 -4.6473627 -2.7564557 1.3793592 0.31181678 3.9190576 -3.8214865 4.572367 -1.2610795 1.3279766 -4.076849 1.2047329 3.0852537 1.8312291 -4.2630596 9.098906 9.611619 -1.4492781 -6.9759545 0.8445123 2.9792495 3.170383 -4.630896 -4.3105106 -0.36802325 3.621892 -7.4869614 -1.4884343 -2.3223462 4.906059 1.0218806 2.8925445 -6.6650724 8.971101 -1.43293 0.51410675 -7.1067886 -3.0751524 0.7663773 6.899204 5.1741114	Beta-D-fructofuranose 2,6-bisphosphate is a D-fructofuranose 2,6-bisphosphate with a beta-configuration at the anomeric centre. It has a role as a human metabolite and a mouse metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 2,6-bisphosphate(4-).
124079411	-1.5536376 0.35527468 -0.26412743 -1.5318748 1.1851529 -3.0358286 -0.5444114 0.7656859 -2.2273533 0.7527217 3.3372998 -4.721225 2.833604 6.7459755 1.5186812 -2.3042278 -3.1736755 0.110584885 -7.347628 2.9216535 -4.460697 -3.3484674 -3.8686354 -2.398184 -2.999649 3.168045 -1.6093152 3.6039317 -0.5243514 -4.8281016 -1.2290077 -3.8102255 1.7779634 1.6902305 2.4742322 2.2309172 -0.030747518 4.6434464 1.9492971 3.743978 -1.3525753 -3.18895 -2.946562 -0.74705243 -3.580249 1.060111 3.516924 -1.3398712 -0.72862923 0.12008067 3.5875325 -2.1710432 3.1891177 1.1955624 4.3021526 -2.1559718 1.3975366 -1.2925915 -3.3891287 -1.288612 -1.57931 -1.3244932 2.7225542 2.3519835 -2.290404 3.362669 -0.52851546 0.020216933 0.28123116 -2.283694 0.15041578 3.4872031 -4.0904346 -1.7491617 -1.4148337 1.4611359 -3.891144 -1.1201797 1.2692041 4.712328 0.115608096 -0.48787072 -0.29611614 2.7841582 -0.34860817 -1.101596 3.1135163 1.6232907 0.86628014 1.8922029 -3.8454964 -0.1643224 0.8961632 -1.2571312 -1.8820138 3.568175 1.1528295 0.6837618 -1.8140838 0.10346234 1.9217573 -0.7796624 -1.8096833 -1.5074879 -2.309029 -1.8023496 2.2107565 -2.3101811 1.432033 3.6527267 -1.3442192 -3.097203 -4.540149 -0.8133636 3.4193785 2.5875301 4.091521 0.14645252 2.2691355 2.5189621 4.0506 -2.0581114 -3.728086 1.0255463 0.76110864 -7.1204643 6.372377 5.330248 1.4143625 1.7674336 4.7382464 -2.3139193 -4.771073 0.69796073 3.3833473 2.3548617 1.3416057 -2.3718774 7.0736 1.0163414 -2.3211505 0.8838719 3.3637643 3.7379231 5.469109 -3.3810897 1.4259667 2.340284 -4.119291 1.3048275 0.9232337 0.3052246 -11.9807625 -0.5501516 -1.4768863 -0.25817287 3.3732395 1.6812174 3.378172 -1.5053885 -0.605674 4.7765927 -2.4930496 -4.8479223 3.4108682 -5.769956 2.1109157 4.397451 0.91231257 2.0391967 -0.008823261 2.5691397 1.3646734 0.724133 2.1506312 -1.1746783 6.5329356 1.1412313 -1.6643132 -4.2203503 4.27339 -0.6552867 -0.879597 -4.5541863 5.7484384 -3.0777154 -7.517682 3.548526 0.67395127 1.5155653 9.92093 6.538415 -1.2427745 -3.6632166 -2.850631 0.23929936 -0.19863336 0.7248735 1.0012617 -2.0862422 -0.3377036 -2.8782282 3.215065 0.09480862 0.28526434 1.0784439 1.134083 -0.97649187 3.8702812 2.6382332 -0.7193093 3.5564134 0.8065605 1.9203457 3.2089448 2.0208678 -1.7878146 4.270809 1.6234218 -0.4097087 1.8597145 -2.4403646 -2.7537699 -1.0179353 -6.2211757 -2.5783367 0.20011684 -3.4833045 0.44699222 -0.71396023 1.4003844 3.9035366 -1.6241853 -3.2125952 4.3695283 0.028540604 2.3372135 -0.046939254 0.104000196 2.0363543 2.1696012 -1.5833324 -0.5916667 -1.5705793 0.883864 -2.0584207 0.050011277 1.4858034 -1.7219236 1.061165 1.3581029 5.519259 2.3622627 4.3647857 -1.8615671 0.83241254 2.4624197 -3.8752723 0.41844952 -2.6863425 1.3541069 -2.6745665 -2.328228 -1.2230947 -0.43298662 2.807163 1.9949098 -0.73196983 3.9086165 0.7328409 -1.7508923 0.94274443 3.5903273 5.2558784 4.734209 -3.66338 3.8445804 2.4583914 -2.488386 -4.487999 -1.7109554 -3.1900973 -4.880614 2.522185 4.4564214 -1.646879 1.6160327 0.084008254 1.478753 -2.2689333 6.518766 2.096726 2.8569345 -5.4361935 -0.2973967 -3.1526344 -3.682568 3.5873873 3.7914896 0.5048703	Ergothioneine(1+) is an alpha-amino-acid cation obtained by protonation of the imidazole ring of ergothioneine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an ergothioneine.
16160723	-16.48608 19.164722 -22.847965 5.737553 0.6305938 -19.768465 -15.101111 5.0448985 -11.850264 9.36932 -2.365742 -33.377907 -0.8413351 14.114813 -6.0081205 -4.4382305 4.0267515 10.807833 -31.638187 5.305825 -20.507465 -11.855832 -10.960892 -25.964851 -8.288437 12.648469 -0.002055265 26.819138 -15.900192 -18.09504 -7.495257 -13.116994 9.247636 16.223986 12.181242 9.156169 -9.965784 -3.4013693 -10.446992 6.8216286 2.1270463 2.6125898 -3.9897227 -9.783675 -26.528446 -17.936031 11.59735 13.178693 5.809453 16.668322 10.648981 -2.0992565 8.970958 14.8481455 -7.496977 -6.719746 -0.9192778 -11.485908 -10.990568 -5.41464 -7.24286 4.432064 3.1051886 16.085394 -9.721247 0.06576219 14.39496 20.654388 1.259852 -0.18530704 -2.7876136 20.551939 -19.269197 -12.837963 5.560869 -15.1325865 -21.174463 31.395105 22.826624 30.552683 8.818247 -19.915165 5.8044257 25.155302 -2.1130643 -0.14710769 17.268787 -5.1795225 33.422657 -19.0737 -3.1559157 -15.403912 0.34785002 5.28606 -13.6840105 18.074764 -1.356857 1.6522259 -19.23544 -2.523655 -11.445232 -12.51981 -31.69968 -7.0638814 34.468513 1.0225072 8.69766 -16.453558 -0.25632727 32.20539 -13.055356 -23.821238 -30.099104 -7.311824 29.93267 -13.05925 21.407003 2.0298119 13.271231 29.141607 7.3611417 -3.7743115 -34.761425 -8.872662 32.10898 -35.14794 39.6253 19.44744 7.7335205 25.49792 36.38531 -20.900805 -25.697771 19.659409 37.37093 8.171972 7.6405196 -6.279163 21.059696 25.947712 -9.422704 -12.044005 -0.02115918 29.401087 40.116558 -13.298627 -8.670009 18.51315 -26.709673 -0.026828937 19.162539 -7.3236303 -57.045856 2.2450979 -2.522715 -8.621367 35.966652 6.299025 18.43376 -32.920845 -15.122674 8.153346 -37.367188 -15.771295 14.411732 -16.86681 39.797062 22.594822 -15.634569 -22.665731 -13.700606 13.493329 25.43133 -11.634072 3.5203662 -24.1644 13.125307 26.677057 -23.69693 -1.4307289 14.734059 -2.6476233 -17.650248 -17.417212 26.630795 -13.984213 -9.675522 21.05607 15.39539 0.82454884 32.866238 13.499216 7.888365 -10.923355 -20.325012 10.509049 11.133856 10.809554 0.41516137 -1.4533291 -3.5964382 -35.918907 15.535726 23.07419 2.900135 5.8431377 7.784795 -14.827319 7.246967 8.658624 11.831251 16.989208 13.450264 -5.220836 26.200193 9.69385 -4.540708 0.61321217 -10.667257 -8.324158 18.694588 -40.626385 -20.651583 -6.612537 -42.422535 -10.848755 10.76555 -15.86739 -10.420449 -7.6092057 0.055580787 19.782352 4.297884 -4.964817 -2.9030864 -1.6684483 14.319006 -0.66253525 10.924976 -4.0236316 4.8778267 -18.505594 -13.203935 4.9845324 -2.6821303 -19.875702 8.171799 -0.7884643 -4.9708886 9.786915 34.02653 18.069567 -9.402356 8.241355 -20.003218 14.710859 23.424662 -28.596268 -3.4026911 -18.161335 -7.6862216 -21.968391 -34.1598 7.49409 -22.597004 -0.007236704 -0.17054817 6.2212276 14.524601 11.972525 0.093424976 -13.215947 -6.064531 27.806313 28.77142 -17.455507 12.34178 10.7939 -7.7413616 -22.875332 -40.715137 -24.225567 -22.836962 16.417948 27.38451 -21.063618 -1.4365022 4.59781 34.425575 -2.9406383 4.729134 -11.870637 36.03096 -7.4865985 3.5200799 -19.061054 19.012905 -5.6961417 -3.6839623 17.428509	Tyrocidine B is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a bacterial metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic.
50994222	6.255746 4.0325923 -1.7551652 -2.7366042 -8.998333 -2.2793407 -4.1341605 -1.6139882 0.75103635 11.304263 13.444141 -9.270762 -0.39057684 15.035214 3.3964846 -1.0875882 16.583033 -2.2331753 -13.048881 4.597288 -7.0828123 -10.969972 -6.2023444 -1.224881 -12.738301 1.9549899 1.0606673 22.633347 -2.7226024 -8.360438 2.4058146 3.0820758 -3.289546 9.419052 14.217269 2.4703517 -0.2082762 4.4480176 -8.013082 0.93608797 -3.8906672 2.648835 12.5840645 -6.4027624 -4.3884115 -3.1020858 4.498069 -2.8256156 -0.72803795 4.679903 7.060241 -4.2522316 6.714532 0.086315215 2.211354 11.07846 0.62030745 7.0912633 -1.3921198 -3.087011 8.596249 -9.896429 -2.4111304 15.660302 -3.5693526 -5.09213 6.5257707 5.82462 4.6610303 -6.1292453 -7.702351 1.9155837 -10.50688 -0.34022683 6.735004 -3.6668322 -1.732641 11.668542 6.156992 5.4990883 -3.3492806 0.34188676 -0.72102726 11.121305 3.3955142 -7.575741 3.8009384 -6.0079517 15.724505 -6.4841723 4.7542696 -3.100901 -1.3928173 2.0150049 -2.3839574 9.573203 -0.36013293 6.18726 -3.9684815 -1.607885 1.7990285 -11.540796 -6.411582 2.0278082 4.040848 6.8789215 -9.87471 -8.868722 -4.2438264 12.782843 -12.070327 2.2620254 -0.5754682 -4.1992726 4.9286337 -3.8466365 -2.1966941 -1.7580701 6.24195 10.675099 5.0214496 3.9960768 -0.9923565 -1.8784071 9.680285 -16.336813 12.508169 5.429524 -4.977051 13.352732 5.289171 -1.9433641 -11.226628 0.7885498 7.876527 2.7559347 5.3156767 6.964582 11.7654915 8.69089 -10.457751 -1.1570057 0.6009197 6.3984165 2.2209399 -11.339459 -9.116248 6.3341165 -6.3734384 -1.9194169 -7.3476133 -5.9869094 -11.01124 5.877988 5.8377104 -2.9333236 1.4679528 5.903828 9.936763 -5.1023936 -4.78612 4.9158726 -7.607239 -6.9809694 -13.726286 0.5431657 9.332482 5.761315 -6.7999663 -4.4388027 0.91587603 9.294103 -1.3271036 2.2244587 -3.4057903 -6.0064387 0.7908015 10.865934 -3.9277098 1.3409288 -1.7628137 5.7741203 -7.509516 -0.39467067 7.0399513 0.65209365 -6.4650297 3.3859167 4.0526757 4.4113183 7.0513535 7.6864386 7.0003366 -10.094232 8.549519 3.4586508 8.727976 -2.376597 3.5494995 4.8542304 4.2066135 3.4432275 6.9651537 8.641584 3.4606717 6.442146 5.611567 -2.9680488 4.000415 4.4362636 1.1127526 -1.0925716 -6.480514 -8.46616 3.4882443 1.9331588 1.8968661 -2.4492247 1.5849199 4.0460277 6.908888 -6.1878443 -5.9567647 -0.515968 -2.6746025 -8.866542 -4.107061 1.7071735 -0.27673778 8.217069 0.7591698 2.3784463 4.3620753 -4.908798 3.5952754 2.9596243 5.2099257 -1.3441919 -2.0806384 -13.366754 -6.192036 1.7475365 -3.7327945 0.5431181 -7.861589 1.1902066 -2.0385454 7.219636 -4.757784 -4.4432206 3.3593998 3.766235 -1.0803924 2.9650667 -2.3295393 8.615695 6.8820896 -2.9637444 1.3517061 2.0542812 -7.0671225 3.429567 -8.157639 -0.33995444 -4.7881722 -4.1389914 3.975199 -2.0721002 6.771269 -3.3225121 -0.40748972 -4.943329 -4.332143 10.126266 8.5327 -2.553717 -3.080354 3.3212042 -1.6206751 -9.407232 -15.981335 -1.9637183 -4.4160523 2.619322 1.9338167 -5.339602 -14.171667 -0.6575694 13.406806 6.921691 6.459654 -0.62655765 16.653769 -0.05336733 -6.0685253 -13.983061 0.18801439 0.2604169 1.2106394 5.863218	Cornusalterin B is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-23-ene substituted by an oxo group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone, an ether and a 3-oxo-5alpha-steroid.
129626611	-2.7394493 7.4092255 2.7522173 -2.2278814 2.4909651 -18.162592 -1.058733 0.5190531 7.3080254 3.854147 0.60465115 -6.542124 -7.375138 10.808849 6.4389887 -2.0405233 5.6912794 -5.210159 -23.032515 9.975048 -6.7466087 -13.618637 -7.987231 -7.468763 -7.1791687 2.3420458 0.68002623 7.921793 -0.19544008 -5.4229207 0.9943336 -1.6037875 3.0578513 7.4296813 14.350379 1.4066892 -2.6636856 9.355503 0.29411328 -0.34039944 -10.346516 2.361734 -0.040326893 -1.3159639 -3.211457 -1.7534138 2.57988 3.4532902 -0.22758815 18.994835 7.6239457 -1.4357044 8.317045 0.15138853 10.403754 0.7109213 -5.263173 4.7169056 -3.7329285 -0.77087134 0.7195231 -6.4600635 -0.27980268 5.0549397 -3.5924287 0.047571033 1.8092327 2.7108278 -1.4280249 -5.2905817 0.70421016 4.298695 -7.5076265 5.310133 -0.434136 -6.2495885 -14.624023 12.439742 0.8462422 4.6282806 -6.7645864 -6.778565 -2.7545655 1.2217118 3.3461978 -1.899588 7.8070707 0.61450076 9.210203 -4.530105 -1.3160694 -2.9324512 -0.37179878 1.0460067 -0.6091665 -4.165261 5.9748173 2.6323118 -2.0417905 -2.4951534 7.228881 -2.2448034 -12.37975 -1.6695445 9.863722 5.208129 0.04720724 -1.1044425 1.9254907 3.9631438 -7.64213 3.2991428 1.4433252 -2.6666224 14.557936 -9.50424 -0.4611324 3.5428224 8.346076 8.295267 8.430407 2.970567 -11.808406 -3.6860645 7.402182 -19.37975 13.705845 8.783353 -10.407735 6.5658526 2.0001216 2.291413 -11.534534 11.953364 19.589693 5.8626294 3.3891873 -3.9495804 12.700399 12.137554 -8.285945 0.6344997 2.6834373 3.908009 20.973768 -8.146501 -7.025469 13.153315 -13.605169 3.43696 11.908622 1.0323309 -11.177153 3.5026424 -3.1109762 5.988258 15.64645 7.9535007 15.370679 -7.0775194 -14.487378 1.3986937 -6.4879675 -2.082999 7.8090734 -2.1360466 26.260214 7.4024577 -8.39459 -1.3309429 7.184946 9.830404 7.9737616 -2.3862243 -1.403149 -0.93542886 11.261932 8.158197 -5.8514805 -1.7067252 -5.4059353 1.0478352 -11.300311 -1.3338405 3.018967 -3.1786864 0.2169127 -5.4622655 1.4330852 -0.15651992 8.543264 4.3698907 1.275636 4.455939 -1.3712621 4.829136 2.1780994 1.2571037 1.9772623 0.8977551 0.47062168 -4.8337193 5.360743 11.760417 4.2237453 -1.4135301 -3.3820078 0.16584687 1.9306649 7.4737253 0.74262464 -0.01825554 -5.514 -4.419756 -3.1658843 7.107436 -2.6862109 2.2063832 3.2577286 -7.11779 -1.1858896 -5.499273 -2.7391596 5.9650593 -6.731761 -7.4764814 -5.409107 0.82182246 3.9986777 1.1749336 1.4116871 5.553288 3.2964423 0.18021506 -3.910252 0.8585885 8.848653 0.34132344 -10.135353 -5.17349 -2.5990767 -3.578007 -1.9548264 -1.6344646 7.815529 0.97170454 2.4020123 -5.9081593 -2.7789516 -1.1252136 3.3308263 5.249561 -3.9830747 5.3144197 4.0273194 6.4389153 1.8098868 -14.041566 -5.8138933 0.6262132 -6.7981453 -5.2730203 -0.7146396 0.45101348 -0.38932157 -3.7543864 5.3028107 3.3736362 7.386243 0.83716923 0.55160034 -0.42560256 0.43554854 3.303646 15.997114 10.092402 0.029131074 -3.4627035 5.706405 4.940215 -1.8646574 -6.9635453 -0.90930927 2.4744487 9.693876 -7.750675 -2.7606423 -4.392815 12.448466 3.2387621 2.8829117 -3.3877273 16.086426 -2.0923264 4.2580347 -12.350364 -0.47803175 -4.418997 6.4959292 4.5815644	Crosatoside B is a glycosylglucose derivative that is alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 2-(4-hydroxyphenyl)ethyl group. It has a role as a mouse metabolite and a rat metabolite. It is a glycoside, a member of phenols and a glycosylglucose derivative. It derives from a 2-(4-hydroxyphenyl)ethanol.
5323535	-8.045503 4.9551644 0.35122958 -4.61203 -1.2256685 -13.944416 -11.272965 -0.25890243 -1.6231595 0.85128534 16.022913 -16.460451 0.43754458 21.958612 11.751804 0.5513605 5.861518 -0.29250646 -22.600859 12.30149 -6.507688 -7.9586983 2.5141306 -10.206719 -0.45069063 -0.07819219 -3.253222 14.563697 -4.240692 -4.10505 3.418311 -4.6442313 6.5073214 7.930379 1.6301622 7.978082 -0.9410288 4.785305 1.5632288 -3.5285566 -2.7018037 3.9907005 -4.7933197 -12.11575 5.748901 -7.9791064 12.853049 -7.787603 4.3050966 12.960272 11.20193 -2.4545212 4.7562556 5.885598 -0.57964003 3.1741207 -7.449963 -3.627867 -6.9207945 -3.8099983 -7.256737 -5.8266635 -3.7799015 7.206928 0.92517865 -5.505415 4.1833706 1.8460661 -0.447599 6.562913 5.0235624 0.64914876 -1.1147643 3.069539 -5.6487174 -4.7306876 -13.420794 19.730711 12.326459 13.367059 -0.9214422 -8.202482 -0.0931834 0.064580314 3.8304389 -3.4650602 -1.5636927 -4.109164 20.991598 -4.977774 -4.476019 -11.833487 0.6584453 -0.30135685 5.814616 4.738031 3.5017347 1.7505063 -5.887603 0.25779453 1.4502645 -11.816743 -12.11471 -6.1504836 5.958747 3.6454444 -0.92012125 -8.356859 4.345251 0.8979755 -7.6968794 -5.2959123 -7.0169744 -0.93252844 13.148257 -5.5388 -0.23557033 -1.0113926 4.1488338 8.525974 8.564929 1.0481582 -8.842345 -3.5113356 13.288351 -13.727163 10.283995 11.426354 -10.230215 2.2593842 4.5561466 2.7808585 -14.319182 2.060246 17.295311 8.270603 -3.57666 -5.1988454 8.050519 10.830228 -8.550504 -3.563227 -3.637104 7.3371663 19.148802 -13.688357 -1.7925043 1.1971993 -8.6307535 2.8063588 12.956168 -3.7611885 -23.953192 5.517089 -4.873544 7.261511 11.247427 2.4280424 3.270123 -13.104095 -7.4650726 -0.051882707 -3.7397072 -5.44023 17.178871 -5.633908 17.864925 9.092502 -4.2056966 -4.6407433 2.3783677 5.0372567 9.378096 -4.71381 3.333368 -2.1061518 10.619566 5.3588943 -8.855621 1.3629565 5.6403346 -2.721053 -13.449975 -4.32877 7.8080516 -3.6423888 -9.099729 6.5990777 2.2821558 4.296536 6.0874457 -1.4087125 1.8404796 -0.65611744 -8.883581 -0.27893072 5.4094877 -4.130025 -1.7074039 -3.4822001 4.429758 -8.83467 5.4907427 5.3111734 1.1112952 -1.0210449 -4.4159575 -2.8356974 6.424603 4.5796638 -2.8031683 8.015283 -0.47058696 0.05523464 5.2943377 3.3664248 -2.7992358 10.593233 0.52566844 -5.3687277 5.5200605 -13.388234 -8.580031 -1.3581653 -12.264835 -3.417107 12.024529 -3.4335606 0.859748 -6.424998 6.6225944 17.136753 2.5068636 -5.8603 -3.596967 -0.92916083 -2.901437 3.1543727 -2.8912842 -3.4813669 0.9425709 -8.802482 -5.512869 -2.1784973 5.7813954 -2.1013439 4.5716805 -2.1746218 -5.5322633 3.2956195 0.496542 10.225678 9.054239 1.2575101 -6.4610066 -2.5715911 3.1935778 -9.388779 1.8690119 -8.177407 -1.5938358 -9.248773 -6.5054936 8.175761 -10.259633 0.07959449 -2.8814933 1.4534556 2.0723298 6.71524 6.5265703 -7.0158834 -1.9143949 14.434537 18.862047 -1.7637577 7.673163 6.921005 5.7715545 -1.5377015 -15.189761 -10.491717 -11.489335 12.429311 13.672146 -6.7049227 6.0257616 0.63246787 12.133607 0.9403658 1.9540308 1.0183412 14.10174 -7.617573 4.573825 -7.893261 -1.1592169 -4.142842 4.144554 8.98578	(-)-(7''R,8''S)-4'',5,7-trihydroxy-3',3'',5'-trimethoxy-4',8''-oxyflavonolignan-7'',9''-diol is a flavonolignan isolated from the stems of natural product found in Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a polyphenol and a dimethoxybenzene.
86289639	-4.3749466 11.38507 3.0668943 -2.355761 -2.6870906 -32.859093 3.2969751 -1.3631177 19.516512 7.158038 -0.124982625 -5.629859 -14.55354 10.677701 8.2698345 -3.8302352 9.930114 -13.603317 -38.425697 16.998323 -8.805133 -25.795359 -16.571037 -7.4382224 -14.768476 1.3646691 3.6575031 12.707669 2.4168322 -10.10097 3.9133828 -3.5213547 3.1186042 14.788692 27.77334 0.11481556 -7.721714 17.287313 4.41215 0.7877876 -15.89488 10.96376 -3.1451 -1.6899706 -4.912465 -3.4103389 -2.4499607 9.953042 -0.5324463 33.406044 12.946584 -5.9372945 15.828137 3.0251484 25.941618 1.6369399 -7.8387647 14.760697 -7.057691 -2.3454564 7.131658 -10.927528 1.2420812 11.529675 -13.320982 2.892678 9.586357 6.205399 1.7732555 -10.327046 1.177979 7.89192 -20.617336 7.322436 -0.926491 -11.838189 -31.856943 17.87485 1.1007042 7.827065 -19.336279 -11.320293 -8.109895 7.6611896 10.034403 -6.650537 10.869308 2.8566647 13.609518 -5.5275292 -4.5618753 -0.18250553 -1.9459057 8.112116 -5.4109015 -7.5877066 14.896958 3.4991624 2.2211897 -8.914354 16.033339 -5.321713 -21.439528 -1.2432458 13.897719 7.3084044 -4.5192504 -4.0231285 0.51334447 9.309108 -12.003813 8.9609785 3.4858892 -2.4641807 22.602764 -15.062031 -4.3296328 11.721944 16.772646 12.869645 12.468848 5.4031167 -13.290232 -7.8006344 10.700074 -32.9033 29.474335 13.67332 -20.122156 13.917011 1.2081947 5.995762 -23.069023 28.56606 34.52616 8.133337 6.577322 -4.555634 26.668655 23.764631 -12.359309 -2.5656881 2.0439293 6.6362414 33.749702 -15.694729 -11.500056 24.921806 -20.173803 2.1079006 11.483546 6.599504 -15.854845 6.593297 1.4034178 7.645481 29.550112 14.810193 31.959066 -9.034689 -32.446083 3.4149935 -12.331877 -1.6063207 7.1553473 -5.002461 45.21091 16.205795 -22.812637 -0.72212344 14.939769 21.62933 11.317269 1.7922723 -6.2151494 -0.63175106 20.088102 23.090057 -6.590624 -4.8874893 -15.450511 2.8571618 -19.268621 0.36739823 0.3133155 -6.3283467 -0.42416114 -9.791593 5.752331 -1.030884 11.862155 10.096161 7.031888 10.282703 4.2697897 7.637057 6.715933 1.5631213 3.47989 4.5130944 -1.0866563 -2.5222435 8.740787 24.366398 7.04373 -0.03703786 -0.73488075 3.4057379 1.2782989 13.531461 2.75309 -6.395261 -11.657762 -8.00113 -6.36107 14.456875 -2.8001971 -1.1577678 7.4161644 -6.408202 -3.7913506 0.10078916 -3.6235795 14.908512 -7.655603 -13.830445 -15.107008 7.6416287 7.1809316 8.816611 1.8946145 6.81733 3.1523175 0.6662456 -3.176406 4.597244 16.217165 -2.4147203 -23.17003 -10.767999 -5.1574306 1.1630396 -1.9945858 -2.9080403 11.5108795 1.4610875 4.215976 -9.973855 -5.4233007 -6.9368973 6.8258467 5.216876 -11.526354 10.290188 8.389565 13.441359 0.09395312 -21.921106 -7.0936713 8.217098 -11.716545 -8.954138 2.3899856 -3.5727217 1.0106821 -4.0737934 8.403628 9.29531 16.494274 -3.8218606 1.4491851 -2.2865593 3.5269127 4.8055825 22.283604 17.08954 -4.8601284 -10.631479 10.1430645 10.153395 -4.1726227 -4.0368853 4.420329 2.8743155 13.502211 -14.157326 -7.824513 -7.591202 18.894968 5.2638164 10.496716 -10.925558 27.571465 -4.6696124 4.1657815 -26.794075 -4.8775377 -8.3355 12.379527 5.946528	S. flexneri serotype 6 O-polysaccharide (O factor 9-positive) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-beta-D-GalpA-(1->3)-beta-D-GalpNAc-(1->] tetrasaccharide repeat modified by the addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (60% to O-3; 30% to O-4). The structure provided is representative of that in Shigella flexneri serotype 6 and shows the most common repeating unit. It has a role as an antigen.
25022378	0.4083233 10.967545 -9.537548 -7.895508 0.65330017 -12.35829 -12.244766 6.1729846 -6.538141 7.8098717 11.7843485 -11.3100395 0.59671724 10.599743 4.376958 -3.7491076 7.343726 -1.4586056 -17.491756 13.082343 -12.613983 -6.63358 -7.342089 -11.723684 -3.8929193 -2.1239927 2.4171898 14.7336645 -5.7002597 -10.751866 1.5971577 0.09966352 2.9447856 15.999359 6.57517 8.134882 2.0082338 8.212659 0.54377556 0.017672295 -6.849272 4.7233353 6.521538 -0.7324743 -6.743663 -4.0624933 14.662455 -10.714106 -3.7413716 9.028392 11.887343 -1.592311 10.788746 6.1841984 2.5111809 4.04764 -3.6704109 0.09763864 -10.455762 -4.172332 3.2444255 -1.5290855 2.4397786 9.110664 -11.576174 5.4102964 1.9558862 3.5419965 -1.6227247 3.7381182 1.3756688 6.1730447 -10.826069 -2.6838164 -4.6314535 -5.1803927 -12.366024 10.314665 17.845701 14.957033 -4.4763126 -9.126008 -2.072464 9.125764 3.328802 -6.9403996 1.7583523 0.117302716 19.045324 -6.405728 -5.166469 -6.5822706 -5.8543215 9.201529 -5.4438834 6.8904757 2.5195749 -3.8791547 -8.049941 1.3073618 0.7994826 -11.425525 -15.604307 -3.0602455 8.545665 -0.013932319 -6.623536 -9.505513 -4.305463 10.779828 -12.5431595 -4.9492917 -5.521442 -5.70516 11.404992 -8.869536 6.7734847 9.719685 0.4459617 13.388368 4.472121 -4.7704597 -8.384442 -3.9074597 15.174769 -12.661189 22.682775 8.593684 -1.6792375 10.723735 12.3640375 2.132842 -22.765371 14.974393 15.518391 1.9741442 4.1793547 -6.117375 11.452637 11.742609 -5.6098175 -3.1266859 -1.5819867 5.8872695 13.731742 -10.043561 -8.329826 14.482149 -13.997436 1.5903252 10.266084 -7.8405995 -11.835386 2.567795 -0.12237414 -8.148259 10.660886 1.3709241 5.8532324 -11.578581 -10.006701 -3.4226573 -20.821404 -0.93307436 1.1442232 -13.07937 23.151628 11.30087 -9.326219 -5.893327 -1.0903647 -1.5678817 15.399097 0.9067866 3.5258157 -6.9449224 7.84981 10.706117 -9.1974535 0.73435193 9.804427 3.8318393 -6.548477 0.8316605 8.209906 -1.4157338 -8.551498 6.119824 -2.8764994 1.8408349 20.544336 0.83413076 5.3256264 -3.4299593 -6.0549765 -4.67968 5.059104 -2.139508 0.1712384 1.3331771 4.869062 -16.621387 6.8004723 8.901468 1.9189343 7.460085 4.2300014 0.58228844 9.089594 11.982144 -0.591852 8.873816 5.548984 7.0806847 11.119275 9.00574 -3.9653869 -0.6654382 -7.189625 -0.6932781 6.1761403 -14.515225 -13.484515 -2.4093773 -8.837821 -3.662095 8.319303 -5.217642 0.027624324 -0.6146126 0.33070683 10.938274 0.95234907 -3.6572666 1.0032827 8.539655 -2.814149 1.3602515 -0.3290617 -0.5831144 1.6468246 -9.069508 -6.492743 0.20501879 -7.4681215 -4.177042 9.572366 2.7541592 -9.514179 0.046957217 7.555568 9.216587 9.222873 1.813195 -11.514997 2.858291 9.3651905 -7.929033 4.581701 -9.646128 -2.1443543 -4.268293 -9.04534 3.913267 -11.816092 -3.5053923 -2.2188454 6.018396 6.9831023 9.467095 0.85977733 -3.7561126 3.6969466 14.453001 19.334675 -15.303038 0.3520826 3.3101892 -2.9632077 -3.6933298 -18.668085 -9.232562 -4.216775 12.189809 5.9253325 -10.734994 5.486396 -2.0514607 7.821301 -2.217955 9.535982 -7.885445 15.441596 -7.4979467 0.09610291 -16.057032 2.605559 5.11796 4.3225393 5.796117	Edoxaban tosylate hydrate is a hydrate that is the monohydrate of the tosylate salt of edoxaban. Used for the treatment of deep vein thrombosis and pulmonary embolism. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a platelet aggregation inhibitor. It contains an edoxaban tosylate.
6426849	-0.036584064 3.8231552 -2.1770015 -3.746413 -0.3725889 -4.140148 -3.6905541 2.749097 -3.4965541 3.479686 6.8921227 -7.0188646 1.2027842 5.991175 2.963332 -4.97535 0.79767996 -0.96611476 -9.793556 5.1498165 -5.981859 -3.4155571 -1.1633546 -5.33975 -0.8827271 0.5351794 -0.19598532 6.638325 -4.0939975 -6.6719465 -0.34900478 -0.9128412 -2.015667 7.2901835 2.068163 5.584789 -1.1257827 7.5122185 -2.111959 0.5916025 -1.7548027 0.5695831 2.3947303 -3.5064197 -3.9528036 -0.5380497 5.5936055 -3.5305202 -0.33177984 5.4644303 4.8268085 0.27099693 4.719131 4.112548 0.43093923 0.7554099 -0.549973 -3.0233314 -4.3325796 -2.447889 -1.0773197 -2.7821488 1.7387466 5.364554 -3.698252 1.7071482 0.8084241 -0.12697598 0.89772826 2.3307023 0.3254924 0.24287891 -3.8795576 -0.27673697 -2.7921457 -2.2340627 -4.08645 5.6022573 6.968434 8.303253 1.075502 -1.4819305 0.27765632 2.8343675 0.24494381 -1.6420304 0.7580646 2.4710119 8.502647 -1.5946169 -2.2234087 -0.0264972 -1.0217612 1.4448901 0.21091408 4.0559683 3.1809065 0.013337061 -0.6281545 1.7638557 -2.9289935 -3.6409914 -5.6656823 0.059569746 -0.7508408 0.52917385 -0.4531777 -5.343576 -0.22736008 3.3415709 -6.2842884 -2.498559 -5.57153 -3.2428963 1.8257041 -0.14860557 3.6245964 4.380505 -2.4506078 7.018094 4.7382793 0.5500094 -4.499189 -2.839122 5.4873343 -8.140183 8.107839 2.5386348 1.3479213 4.9072285 9.617294 -2.027704 -6.9198604 6.0617576 4.5683193 1.4807065 1.8252311 -0.90259147 5.9556384 4.065935 -5.98683 0.22973776 -3.4328399 -0.536602 8.650943 -7.6331663 -2.293207 4.4104185 -4.3761125 1.1084759 4.852947 -4.53221 -6.5949116 0.66190255 -1.7557039 -1.1744835 3.8689594 1.8797224 4.3771424 -4.171964 -4.395997 -0.60336465 -7.2421303 -2.272216 3.567605 -2.706067 7.913179 5.988848 -5.3221083 0.9650137 3.7010899 2.98713 5.2749968 1.835333 0.08439034 -2.5099387 8.297613 6.4960394 -5.657354 -3.630399 4.5217886 4.2168837 -3.41052 0.66769767 3.51501 1.7278222 -4.4308667 6.059879 -0.14680257 2.2098117 4.69597 4.152992 0.63015085 -0.9704162 -0.38834354 -4.30154 2.2493007 1.7582692 -0.45238698 0.17238963 -2.2301104 -7.216951 2.8313506 4.388509 0.6133121 1.412245 0.8419676 0.8324298 3.1612813 5.1311464 -2.7952418 3.5752966 2.1808424 0.83515334 2.7785354 1.5551254 -2.8096302 2.4243731 -0.08586186 -2.640559 -1.8345644 -2.8874161 -6.483794 1.5772855 -7.785834 -2.0285423 4.2710276 0.7418638 0.360213 -0.9355216 4.2419024 8.290779 -1.7943166 -3.8166146 0.90683174 2.1622329 1.8132205 0.20455208 -2.3038208 -0.37338513 0.8508972 -0.5906238 -0.67680115 -0.18130441 -1.8812076 -1.7702744 4.3754835 -0.31063658 -4.3297057 1.1954055 0.987392 3.5470376 3.676537 -0.97120583 -3.3239973 -2.1729684 2.9383228 -2.7947621 0.44107038 -4.205225 2.5842938 -2.5935054 -2.1937058 2.3745995 -0.6681087 -0.5053252 0.37953293 0.13933791 1.1662575 3.2805173 0.45198148 -2.8142781 1.6650537 4.8860936 9.293984 -3.3372269 1.0248479 0.6014628 3.495012 -2.8553312 -6.77102 -4.187757 -4.049458 6.0937557 7.404279 -2.3894172 6.1548834 -0.0628961 5.773518 0.8594973 5.876675 -0.8017648 7.9737554 -5.0289745 0.305717 -5.8716683 -0.25175917 3.105812 3.1763616 4.44288	2-[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at postion 2. It is an ether, an aromatic amide and an organosulfonic acid.
70789032	4.915792 13.518604 5.7034454 -13.660481 5.3995695 -19.598034 -2.6857953 11.31368 -3.8056493 7.200052 10.27284 -18.386433 -3.4429474 -1.6693566 -1.6552038 -7.7287183 -1.6165226 5.6923447 -27.228592 4.199373 -15.81043 -15.681013 -4.763089 -25.421495 -10.038802 16.980614 2.857742 15.697467 -9.589249 -12.905299 2.4660642 -9.295538 -0.2810039 15.562993 20.564293 10.636968 -10.622718 29.173532 -4.333694 13.826375 -11.457714 -16.049314 -3.0326958 -4.9133697 -20.546839 0.57734406 -4.408132 9.000165 -2.6559005 20.340158 18.229687 5.8381457 15.464816 9.831205 17.972635 -13.333391 2.418155 2.143001 -2.2999167 -7.1285267 0.09207216 -23.78706 5.7658143 25.090374 8.163907 1.5098189 0.85146356 -0.6593487 4.019851 -6.970183 -0.7897258 -0.9288821 -13.595852 12.961645 -3.687922 -1.0230885 -9.622164 14.38917 1.8115432 3.521096 -16.332834 -9.062423 -1.5131485 13.281322 5.186638 -2.0197766 13.423785 7.9245744 25.300701 -10.95699 4.349204 10.211426 9.195753 -1.2886779 0.8217393 -1.4186825 8.829455 1.0906144 10.537834 12.934899 14.901019 10.72928 -15.533297 -1.8562778 -10.517472 8.354229 2.6400607 5.300631 7.660285 18.743654 -14.055156 11.294258 -12.095065 -2.9906383 10.770827 -6.208069 -4.5916963 8.902756 16.520353 20.091618 25.562113 8.077058 -22.034018 -2.4030385 8.904136 -33.08327 20.223951 24.40445 -3.1325014 15.850821 20.77429 -8.750622 -12.393298 14.449505 22.898788 -3.638796 12.039683 2.268289 31.375795 3.518317 -14.197477 1.732581 3.0339744 10.502032 30.61328 -28.996298 -11.661079 27.338943 -20.620697 3.7445524 12.289957 2.2425053 -17.431831 6.4185896 -9.699121 9.06385 20.472893 23.411613 34.25954 -3.9877138 -24.760529 5.167392 -16.181255 -13.643915 16.297844 0.21580653 24.230524 18.222858 -14.451798 12.552771 12.0853195 23.078003 1.0276451 -0.507001 -5.72914 -1.3718745 30.5184 15.671541 -22.63077 -24.767035 -2.8938966 3.5331597 -13.1135645 3.3360162 13.6149235 6.0067472 0.62382114 -2.933494 11.074921 15.756781 7.806144 26.314398 -4.390886 0.23027205 -1.8962722 5.7149734 1.8407565 13.470761 7.744809 2.2404323 -12.748082 -3.2009141 9.766855 12.571849 6.40795 -12.662164 0.27852473 2.3980932 2.307781 6.902042 -5.257347 -3.1106994 5.3624673 -15.516321 -3.4028072 2.9370203 -15.163901 -1.0247068 19.576622 -9.735265 -7.6833963 7.430917 -8.85384 12.132967 -32.83355 -2.8466024 -12.987983 0.6718115 -10.080782 14.746476 -0.12852259 4.7948656 -10.698508 -6.213688 0.59587896 0.19417466 25.787205 0.76647323 -11.864712 0.9000701 -2.677233 -7.097002 5.327943 -6.0774894 13.262423 7.253231 4.165236 -8.323594 -7.0641937 11.672078 11.9802475 -0.5416934 -4.027172 7.962849 5.855767 -0.4982546 9.579426 -20.73183 -14.968797 -4.686669 0.39037174 -11.686468 0.57416415 -7.8969717 12.904666 -1.9684668 4.2064915 -10.170833 18.391163 -7.394729 -9.140793 -5.3802853 2.9582376 2.0280406 10.033884 26.616299 -8.682994 -13.681145 16.25659 -3.9145112 -5.7124925 -5.6778355 -6.098121 -4.8639965 21.624027 2.7349389 0.6526235 -4.154416 15.291919 10.456875 17.26439 1.3344247 19.378345 -2.4346347 7.5371633 -20.300627 7.1818233 -1.5499458 12.646618 11.5832205	Ins-1-P-Cer(d18:0/20:0)(1-) is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 38:0(1-). It derives from a N-eicosanoylsphinganine.
126456455	0.26228815 3.4163094 -0.039081514 -2.4607892 1.1666341 -4.7287264 -3.56741 2.2014635 -2.6617725 2.522018 5.034377 -3.7260854 1.7589769 3.6130426 2.9702537 -1.3809739 0.70510745 0.62858814 -4.78299 1.843106 -3.0945346 -2.651207 -0.5330616 -4.4226427 -0.19930646 -0.2808345 -0.11749856 3.7725296 -2.0812523 -1.3456135 -1.6971064 -1.8945023 1.8010978 0.5330414 0.48895317 2.7279787 0.6349494 2.1190534 0.3055978 0.5949803 -1.5222449 -1.3466674 0.9633823 -1.6666354 -0.776956 0.1948813 4.714391 -2.0714931 -1.7461784 1.6568762 4.0669823 0.19158287 2.3725066 2.9205859 -0.25154278 -0.5421163 -2.4595592 -2.302699 -2.6729863 0.23590711 -0.32198834 -0.9915031 -0.8337226 -0.03284875 0.62490565 0.9434598 0.6008691 0.06806128 -0.5367111 0.89247566 1.2121189 -0.22865283 -0.06826459 1.1880448 -1.4296012 -2.369051 -2.1288307 2.9784162 4.421334 1.3792088 0.6774614 -2.8641074 -0.9190275 -0.6606972 0.019761601 -1.5458357 0.21377477 -0.11215415 3.6207237 -0.15656808 0.19339207 -2.4035325 0.4533919 -0.33018628 -0.21910036 0.5580304 0.92938703 -0.8696845 -3.8488033 0.2810601 -0.041281156 -1.2505506 -3.876944 -2.1542962 1.5147723 0.7551034 0.16093205 -2.0456328 2.7856543 -0.09506832 -3.2613602 -1.7329651 -1.8140328 -0.6855115 2.826311 -1.9775825 0.019972518 -0.88070244 0.83722395 3.4545336 2.5282977 -0.3786104 -2.6850896 -2.1903114 4.789124 -3.677214 1.6031079 4.3052397 -0.26139465 0.5768299 0.98465854 -1.2728823 -3.5286427 0.2512573 2.4011962 2.4530406 -0.04475948 -3.9245155 3.081417 1.5344325 -0.42008826 -0.035419863 0.275154 2.924387 6.0120735 -4.1363883 -0.0914034 2.4357004 -3.1655855 1.1678632 4.122645 -2.5932982 -6.0061727 -0.21718888 -0.88634366 1.0829002 2.4116392 1.0805678 0.5067918 -2.1889305 -1.9351324 0.53407514 -1.4894041 -1.2507172 3.9219441 -1.6726025 5.27387 2.6307511 -2.2046216 -2.6900792 0.62893194 1.297146 3.3529837 -1.6788993 2.1024463 -1.1251686 4.6669283 0.45495915 -3.1886804 0.59217775 3.4616854 -0.71221167 -4.561213 -2.0469904 2.0444546 0.34352785 -3.9237707 1.0292481 -0.47067612 0.9987261 3.8207588 1.3745099 -0.6214055 -0.8733365 -4.7717505 0.31489334 2.6907072 -0.54676116 -0.28353027 -0.533097 -0.8014035 -5.348676 2.1250243 1.7128991 0.32748437 -1.0554781 0.56645256 -1.4422626 3.4828079 2.12232 -1.9613452 3.8937037 0.8110934 -0.06606951 2.4485831 -0.852679 -1.1556704 0.5851859 0.20975965 -2.0891309 1.1408193 -3.3881013 -3.462115 -0.91013664 -3.8981805 -0.26610667 4.7386584 -2.4015884 0.30857208 -2.5722976 1.0748467 4.537343 1.5107621 -0.38776648 -0.783 -0.20108344 -1.9852668 0.566701 0.79841864 -0.6519515 1.0520214 -2.9441588 -1.679825 -0.09799956 0.7135451 -1.0282072 2.024704 0.35431755 -2.68943 2.8851748 0.3192326 4.4019465 2.080814 -0.30952197 -2.8060973 -2.1035256 2.8968055 -3.8871703 -0.20040376 -4.3281164 0.75618947 -2.4082258 -2.2095945 1.2785164 -3.564473 -0.82512945 0.17138258 1.3750786 1.8483889 2.6795185 1.0840955 0.009456821 1.5394752 5.2979164 5.8125777 -1.4723643 3.236273 2.5470715 1.07266 -0.32834882 -4.212422 -3.26399 -3.7400734 3.1866872 3.4097133 -1.7614759 2.0791824 -0.35909927 3.1824565 1.1225063 3.1511037 1.621887 2.9057484 -1.4119875 2.598848 -1.0310484 1.1278939 -0.45005682 2.039301 1.3319756	1-aci-nitro-2-(4-hydroxyphenyl)ethane is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of p-(2-nitroethyl)phenol. It is an aci-nitro compound and a member of phenols.
933008	7.6926975 9.001078 -0.44346935 -2.812507 -3.4577458 -3.0322156 -9.463132 -3.0648315 -2.9039218 2.053006 8.289418 -4.1847873 3.0075047 7.8087425 1.4414397 1.4284226 9.145178 3.5678437 -3.010106 4.9287243 -0.92770195 0.2233982 -4.22382 -3.7868333 -3.009072 -2.8321555 -1.6077237 9.057763 -3.997487 -3.899554 0.7300745 -2.0825582 -1.1846553 5.139552 3.7337666 -0.08182758 0.21909437 5.5944085 -0.26038137 -0.93242395 -4.206255 1.6396264 7.907514 -5.7923417 1.2956046 -4.397639 2.327817 -2.363092 -2.4970381 0.12006703 8.427484 -4.165957 1.4126346 3.1436214 -2.7262912 2.7763987 -0.9800142 0.75622284 -4.1933174 0.97785777 2.7281332 -3.2440875 -5.4687953 11.11379 0.40498048 -0.8358991 -2.0292866 1.2616813 1.0095196 0.7002603 -3.6340199 1.3445002 -3.305858 -1.604485 3.579601 -2.758147 -3.0327904 11.913587 7.2000923 10.006664 1.458301 -3.405611 -0.94874305 8.744518 -0.33680218 -6.6222434 0.9008411 -4.7437086 12.232824 -2.6019242 2.492146 -1.5274401 -3.410421 3.108958 -2.0941978 7.4082847 -2.215977 0.8125363 -4.955702 -0.6794623 -1.2363482 -8.183073 -7.4374385 -1.6715336 2.852803 4.0918827 -0.0003857538 -11.447119 -2.8103993 6.9562373 -1.9698484 -2.2385583 -1.4395583 0.91244566 9.699565 -2.1453834 0.0571244 -1.2659596 3.3952816 4.4476104 1.5143989 0.2977531 -6.7443852 -1.2527919 11.331615 -10.838654 8.402649 1.5199702 5.5557084 6.2718167 2.5026588 -1.105296 -10.427887 3.4662535 7.509122 4.5924 1.1822808 0.31702223 3.7349565 7.5435004 -4.288289 0.19080763 0.33765718 0.06401363 3.3076322 -3.910514 -5.0220904 4.8292 -1.3096976 3.7108076 -0.4835185 1.102366 -10.207472 0.9122623 1.6167963 -0.7779772 2.3219075 2.8025987 4.3526683 -4.0356116 -2.1998696 0.20441535 -7.5931296 -2.2578027 -1.6736989 -1.9884733 9.958219 4.6196995 -5.981036 -2.6087286 -1.2011194 3.7033324 3.0111895 -0.49390724 -0.06561153 -0.78992355 1.2152524 5.026218 -5.284257 2.5196111 0.35335624 1.4400092 -6.7577496 -2.04238 5.241141 -3.1407735 -8.002054 6.120729 -0.9610444 2.6558523 8.310365 3.5522056 2.1561875 -5.162744 -3.2268078 -1.604182 8.741436 -2.3612561 1.6010706 2.1920834 3.1668327 -3.6748052 3.2806106 5.566149 4.3108144 4.4237523 4.6105046 0.10185699 3.1405346 8.134001 -1.7995265 2.656832 0.7567662 -3.3431587 6.4250875 -0.9742747 -1.7763199 -3.1604404 0.93962586 1.9422634 8.34713 -8.494484 -3.1208544 -4.164199 -6.050107 -5.763512 3.4435177 -2.9178433 3.6576474 -0.0275008 3.3111098 5.2467237 4.214222 -3.02472 2.0658383 3.7515123 -0.3046563 1.9663769 -1.5929989 -3.4224594 0.8557317 -4.523527 -5.0531683 2.1638534 -7.8938494 -5.588144 2.9205394 4.882364 -4.4612384 0.4817531 4.349962 4.3291297 3.1472273 -3.9233592 -0.43443704 3.6791303 2.330005 -5.5605135 2.8132455 -5.7109156 -4.197 0.022999302 -7.2893105 -0.3314919 -6.377409 -3.5137877 -1.8949051 -1.6284137 5.6592145 2.4182055 3.0545468 -3.6437316 -0.73076266 12.083757 7.95956 -5.986874 -0.057594925 3.928613 -4.5823774 -5.2246747 -11.553277 -7.929603 -9.343068 4.6635604 3.6500509 -3.7141862 0.61289144 -1.8817494 4.8716345 -1.9516846 3.3810341 2.6008763 12.250404 0.1136775 1.5549463 -6.716499 1.8115394 -5.2035904 0.008811165 7.177943	(-)-vincadifformine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-vincadifformine. The major species at pH 7.3. It is a conjugate acid of a (-)-vincadifformine. It is an enantiomer of a (+)-vincadifformine(1+).
6444290	10.722319 11.094753 -0.80122876 -8.954249 -5.139737 -15.457371 -13.074433 1.8754352 -1.4329176 14.948054 24.216045 -16.718525 3.1951118 19.9864 10.448808 -1.996269 21.647182 -1.8285797 -19.68921 12.480856 -7.88454 -20.437798 -11.235402 -8.199863 -11.853303 2.1810694 3.385992 29.504627 -5.5615716 -14.43242 1.9624804 -0.48306447 -2.0386748 9.877919 17.73025 2.3806589 2.7758589 10.269088 -4.9820495 1.3718314 -10.508026 10.683619 24.074945 -10.044843 -3.5739737 -4.184994 6.300346 -3.2566137 -6.3634753 7.3228545 16.995161 -7.0395412 4.509292 3.2386708 -0.027231693 12.075981 -6.784096 10.060582 -2.3952396 -0.2139805 8.148785 -8.904066 -6.5830545 21.309158 -8.48563 -0.94271475 3.1853185 2.145793 5.3030148 -5.1139736 -4.7070203 1.499886 -14.043365 -0.9469458 2.4448924 -8.873559 -9.275863 24.203789 11.954846 16.524225 -3.846787 -6.4810534 -1.5270002 11.574228 2.9795697 -9.59267 -1.1692469 -9.053586 22.861507 -7.027749 6.4522557 -8.499666 -4.946357 6.658332 -0.7236061 5.4312987 1.9734429 2.0091228 -18.811844 -3.5850902 2.4737525 -17.996864 -12.924809 0.27408645 7.5628347 11.614827 -9.260298 -21.888979 -2.4257646 12.905846 -12.489407 4.289974 -2.8237789 -5.3557506 17.349138 -9.812946 2.7795017 1.3613532 8.845986 18.380274 7.1780105 3.4719503 -6.8070965 -6.562232 21.657011 -24.104984 16.668056 11.625087 -4.5093083 12.499135 4.0972033 1.3852122 -21.860697 3.893499 18.164669 11.220653 1.8219371 -2.5954862 18.42979 15.793697 -7.7465234 2.83165 2.7690253 9.107367 13.037292 -22.567024 -12.501225 9.297287 -8.671764 0.07633936 -1.6499131 -5.929788 -18.064245 6.2391415 7.7040215 0.48500514 7.0514083 8.736486 14.937098 -13.235468 -10.057233 3.3942149 -6.904414 -7.0978713 -8.682186 -0.15443678 23.367262 10.463285 -13.716936 -8.911767 4.364999 13.220698 5.20383 3.5745876 -2.6253762 -5.2954903 4.611839 8.078669 -9.965858 3.4906487 0.73622954 3.2387865 -20.64331 -3.4452527 10.585646 0.55131984 -16.753994 2.839819 -1.265534 1.9491229 19.133396 6.7566376 7.9901533 -9.78605 3.874899 1.3062108 20.319056 -3.1024065 4.038836 4.7600927 2.893423 -3.5439987 8.910858 15.168821 5.085917 3.953701 11.170285 -4.0985804 12.536123 9.278213 -0.83905756 3.133728 -5.6287527 -11.874335 10.022127 3.023344 -1.7882628 -6.1893835 3.550455 2.6050982 10.231165 -8.530721 -19.112053 -1.8725636 -6.80854 -9.745373 -1.0578392 5.6719475 3.4592662 10.168496 3.167427 12.696374 6.8741765 -10.0485525 -1.4656849 3.846789 2.3434947 -1.2374969 -8.051058 -18.608889 -6.8870125 -1.3789767 -8.530861 2.7035608 -8.715981 -4.5312095 -2.5536604 9.23939 -10.587544 -3.916373 3.6708312 9.308944 -2.6226304 -0.35454756 -3.2196991 10.0854845 9.898678 -10.224875 3.866772 -7.3688226 -11.504783 -3.1557825 -14.855896 -0.6259619 -12.014024 -6.9126563 5.5222044 0.5096977 8.281256 -2.9792016 2.2407866 -4.2975826 -3.8348489 24.237356 13.710524 -2.2923589 -1.9420571 9.4315 -1.6622739 -7.2494383 -23.049768 -7.8337426 -5.19819 7.358757 1.26648 -8.652935 -8.150305 -1.3875926 16.264608 8.620021 10.578396 -0.7610477 22.489365 5.741857 -4.6852264 -21.769867 3.8824701 -6.6921744 6.6168785 13.829678	Asprellic acid A is a pentacyclic triterpenoid that is the diester obtained by the global condensation of the hydroxy groups of (3beta)-3,27-dihydroxyolean-12-en-28-oic acid with trans-4-coumaric acid. It is isolated from the dried leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diester, a monocarboxylic acid and a pentacyclic triterpenoid. It derives from a (3beta)-3,27-dihydroxyolean-12-en-28-oic acid and a trans-4-coumaric acid.
15109028	1.8249213 9.984972 1.2898309 -2.8290164 -4.158874 -9.714024 -0.04027006 2.797736 3.5182798 4.8742857 4.258141 -2.4070704 -2.7741756 4.828936 0.832452 0.9888102 7.0862412 -1.4618129 -13.422216 9.149485 -5.0464554 -9.956184 -9.056294 -4.0318913 -5.842437 0.7724767 2.4813247 7.120254 -0.84001917 -3.0663943 1.5550619 -3.2422829 -0.5202764 5.4181023 10.294487 1.6029032 -0.95360166 8.353846 -2.2784789 -0.8617902 -6.581558 3.5472822 2.0968266 -2.3850455 -4.075526 -0.923159 0.07939929 2.2626927 -4.865737 7.3494043 7.286503 -2.0755746 5.337353 3.7668042 5.1501536 2.4055605 -1.0065037 7.5493946 -2.9958487 -2.7280376 4.307465 -5.348776 2.0226333 12.552593 -2.8040783 -0.9042597 4.089332 0.095606625 4.3058047 -2.8123283 0.45928544 3.391968 -8.173576 2.5697162 1.2028048 -0.28549296 -8.310206 8.004007 2.0423234 4.2376547 -5.5509367 -4.584726 -1.2072026 2.1601388 2.47947 -3.0577598 4.432826 2.351344 8.195279 -1.439099 -0.62564915 0.16454005 0.6075566 2.3506145 -1.9390687 1.9040637 6.115802 -2.3440032 -0.38257378 -1.8083336 7.84354 -0.23706044 -8.437351 -3.429276 0.6510701 0.77585125 -1.9568596 0.2227825 2.0944104 5.4856744 -4.9560795 -0.58752006 -1.0113587 -0.0412807 7.2003736 -4.106615 -4.8021154 1.3676156 6.0480356 4.29383 3.7577972 2.8644168 -9.994704 -1.7501597 4.8704677 -9.007943 6.464847 7.2452893 -5.521628 4.6351414 0.55747426 2.1049168 -11.201703 7.7899914 13.44835 -0.44361365 3.8103476 -0.64553136 13.299076 6.9508867 -3.280237 -0.5758194 0.60770714 4.7013674 11.390742 -10.3594675 -4.0851684 10.893327 -7.092817 2.545627 2.0774727 4.0983086 -9.764426 1.7551966 3.0311425 4.6086864 10.901135 10.477289 11.156069 -3.8446355 -8.110607 -0.20183723 -7.3129845 -0.8930139 0.46440688 -2.3417706 14.403929 2.403652 -6.7800813 0.68744314 4.3931904 5.642645 5.1029882 -4.5282736 -2.54831 0.55400234 13.4683895 7.2015576 -0.9480585 0.514833 -3.4978018 -1.5161335 -6.251665 2.336151 5.8035874 0.7656529 -0.27182525 -2.5781758 3.3275821 -0.3579649 6.996941 6.67188 3.4666162 -0.44556603 0.39498743 5.5736694 7.0348744 0.77186584 1.4130462 0.21193698 -3.0877085 0.36423224 6.521011 7.135169 3.8252509 -0.64038944 1.0093834 -2.4522407 2.0974164 6.274712 3.2149131 0.8293371 -4.116453 -2.2148166 1.0053537 1.45967 -2.0018644 -1.2543553 7.5702305 -0.5087834 -1.5041293 2.0136821 -2.0970793 8.782212 -8.07627 -4.0058384 -4.824593 4.6279573 -1.1369709 2.5184758 1.0914079 2.911387 1.3889247 -1.6208535 0.8462179 -1.6125407 6.462657 0.064230345 -8.460535 -7.358955 0.93158865 0.39315972 0.0012587309 -2.1249666 6.2753787 -1.3809907 -2.5208287 -2.5481074 -1.5111904 -0.19642639 4.072925 2.4075625 -1.8336004 2.291252 3.6013823 2.279997 2.1223617 -9.293868 -2.1211965 1.7886541 -4.4446683 -3.7729902 1.1149192 -2.1380901 1.7899461 -2.7254872 5.6586695 0.018470582 4.619748 -3.716263 -0.57973135 3.4363074 -0.13435224 -1.6050373 8.677932 7.921715 -1.5703261 -3.8109772 1.7148852 1.364501 -1.1956888 -1.6960533 -2.8595102 0.87675774 4.3436747 -6.158309 -3.48632 -2.45967 5.7394805 -0.08922937 4.3201656 -7.510099 11.821943 -1.3477831 0.30137274 -8.9207945 -2.9053051 -1.9178878 5.6943526 5.956202	Alpha-D-Kdo-5P-OAll is the 1-O-allyl-5-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is an aldooctose phosphate, a monocarboxylic acid and a carbohydrate acid derivative. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
8612	0.717018 4.4262795 -1.98732 -2.659525 2.8280592 -3.6853535 -5.992779 2.4763834 -3.5216637 2.9773557 4.721116 -5.258202 1.015281 1.6437522 1.3663217 -2.5593784 2.5099976 -0.0009515807 -9.450416 3.0787537 -3.597289 -3.5617115 -0.20152704 -6.232921 -0.49396124 1.5074445 -1.4930649 4.812685 -1.0361135 -6.3880987 -0.053398352 -2.3362799 0.06869696 5.764564 2.3441212 3.8669598 -0.5516438 6.835956 1.1791142 0.26573998 -2.8812447 -0.6127732 -0.80953026 -5.3359833 -2.0741656 -0.36017376 2.850617 -2.6312032 -0.9333979 4.118788 5.4511337 -0.8466228 3.478818 3.6803813 0.9144912 -0.77299076 -0.8259681 -3.9309514 -3.2419803 -1.4810517 -0.87613344 -1.4967389 1.3265418 4.7838216 0.026003279 2.2952483 1.66736 0.37539893 -0.88228977 3.9269097 0.1795065 0.5128276 -3.6694453 1.1985635 -2.4332547 -0.0013960106 -1.7526516 4.2960095 6.87387 4.720895 -0.023554057 -2.3117218 -0.5814114 1.557759 0.32775813 -1.3008553 0.9308499 2.7276294 7.829795 -1.0945011 -0.21986918 -0.077166095 -0.47374257 1.3729367 -0.41830093 1.2122036 0.9942654 -0.6253336 -0.022655457 1.9003183 0.33897278 -1.8770046 -3.5306184 -0.682802 -0.80899924 1.5418949 2.4549289 -2.923666 0.31139475 4.0221076 -4.1138163 -1.8818684 -5.9878974 -2.104319 4.4574265 -0.037118614 1.7262943 4.3754253 -0.22805503 4.5877013 4.338779 -3.027902 -4.6341467 -1.6438345 4.391576 -6.605126 6.6465816 3.8387089 1.28421 4.1577754 6.8850164 -2.5908556 -6.8233013 6.6416187 5.907356 3.5616174 -0.29394734 -1.0997531 5.317195 3.3370347 -2.5753953 0.47711185 -2.1045487 -0.52595276 5.337955 -7.4755297 -1.4814844 4.251103 -5.154736 1.816774 4.532398 -1.9877032 -6.324191 1.6400161 -2.0766232 0.14855981 5.7227974 1.0769671 3.340024 -4.30419 -2.915351 -1.6979079 -5.6277 -1.9309286 5.553155 -2.3763275 8.817282 6.176983 -4.9384136 0.9002689 2.413271 2.3657315 5.3320746 0.6922675 1.8071015 -3.110726 7.0582623 2.1294127 -6.1838813 -2.77811 3.200911 0.81087625 -5.2410545 -2.3166888 4.213786 1.2068313 -5.035443 4.122088 -0.104004785 1.023072 4.759177 2.0531094 -1.1628942 1.3128026 -2.3888142 -2.3108156 1.9221648 0.1935028 -0.14438578 -0.061739307 -0.8150243 -6.1312146 0.8751913 2.2211318 0.5613129 -0.69301534 0.6484066 0.20497549 2.0102594 2.5503888 -4.608975 5.4096437 5.2629266 -0.48516223 4.1004143 1.7268914 -3.1490276 1.1034876 0.536816 -1.3476158 0.7634576 -4.8511314 -5.448419 1.2921715 -6.9013553 -0.32082978 2.4060023 -2.8219247 2.3130867 -3.1330838 3.397602 6.321114 -0.69246477 -2.5854006 -0.0647637 3.8325288 1.6975329 -0.6512292 0.1713772 1.5728666 0.9580364 -1.1122152 1.2034898 2.2840526 -2.1195154 -3.2600446 4.620641 0.17569637 -3.248666 2.4169679 3.2192376 1.8061244 3.5919166 -0.53168684 -2.7520957 -1.6435483 2.584773 -3.0069115 1.1141809 -4.9192796 1.9901518 -0.93797743 -3.4122295 0.21257207 0.38451618 -0.05788816 0.12529837 0.10523291 2.5370908 2.9910314 1.0984429 -2.2024481 3.74354 4.1015234 8.043514 -2.818488 -0.28076392 1.1147405 1.0283536 -0.79756707 -5.0340962 -4.759399 -2.0966074 3.406662 3.266738 0.64710486 5.5149508 -2.5560074 1.309772 -0.96862334 2.7946913 2.5179083 4.1850305 -3.1747055 4.05579 -4.8324137 2.772187 3.1189487 0.6967474 3.2106767	Chloroprocaine is procaine in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt as a local anaesthetic, particularly for oral surgery. It has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has a role as a local anaesthetic, a peripheral nervous system drug and a central nervous system depressant. It is a benzoate ester and a member of monochlorobenzenes. It derives from a 2-diethylaminoethanol and a 4-amino-2-chlorobenzoic acid.
131953078	1.9359303 12.968322 5.7959766 -15.622546 5.326284 -20.77961 -7.5446773 11.812075 -7.28478 7.509798 10.038731 -19.309195 -2.8955522 -0.8801292 -0.12516074 -8.905273 -2.249059 6.517828 -28.39529 4.4873652 -16.007317 -13.854078 -4.8393297 -28.872782 -8.01632 16.749817 2.4417272 17.19536 -10.440975 -14.124917 2.3530087 -10.355785 0.31051028 14.288477 17.903114 12.685915 -10.652823 29.700947 -5.1702447 13.919596 -11.824415 -15.857653 -0.358371 -3.834392 -20.42932 -1.7392578 -3.0731573 8.708142 -2.9441001 22.500345 17.812895 6.857405 14.794638 10.0056715 14.158887 -12.992471 2.23072 0.75695646 -1.7758828 -5.772761 -2.6296136 -23.217295 4.607611 24.825903 9.151121 1.6860703 -1.079018 -1.3036516 2.570443 -5.556666 -1.1993682 0.9594555 -11.952586 13.784436 -5.2099 -2.3110468 -8.570823 15.900089 1.590264 6.480783 -15.751316 -8.542457 0.59875077 13.027647 5.356434 -3.3885324 13.326518 6.3218336 27.14148 -11.210891 4.2369885 7.6734204 9.344347 -1.1936369 3.1567 -2.7121482 4.3285613 1.9790655 4.8900957 13.772229 12.767146 9.082047 -15.698814 -3.6742473 -8.946924 9.916442 2.4487936 4.8487988 7.952428 17.240742 -11.756096 9.524739 -14.179828 -4.851314 11.936262 -9.130237 -3.2026713 9.669803 15.174825 22.490572 24.253511 9.615057 -22.431786 -2.4638352 12.177774 -35.04512 18.82639 25.345373 -2.2847137 12.838895 22.541737 -9.028799 -13.056401 14.204526 22.889067 -3.0278366 8.12729 0.89832413 30.26543 2.7351701 -17.13545 2.374007 4.369273 12.4837475 33.49613 -32.05798 -12.432237 25.604208 -22.125463 4.7785277 15.382787 -1.8904085 -19.431406 8.104981 -11.117772 10.024773 18.956478 22.404823 34.41281 -5.8979344 -24.636374 3.675042 -14.989762 -15.891362 18.29095 2.3074741 26.931658 18.616508 -11.295082 12.723458 9.376985 19.82667 2.9266973 -1.8479469 -4.977457 -3.0768166 32.600815 15.003066 -28.921957 -27.77122 1.2970895 3.0450683 -15.437676 3.660777 15.862442 7.819177 -3.3050644 -1.7518911 10.944297 16.998125 10.859699 23.4357 -6.2639737 -1.0522761 -2.8548098 5.3876214 1.7832115 14.699842 10.325125 2.089177 -12.186653 -5.3756037 9.5085535 12.243244 6.2667747 -15.858463 -0.2498895 0.83253086 2.4316723 4.8462305 -4.6495543 -0.65764666 6.6680226 -16.61947 -1.4682578 3.5951052 -17.060438 -0.6779147 18.002626 -12.012387 -6.0725036 5.82231 -10.401638 10.607916 -36.55111 0.07026059 -10.699406 1.174577 -11.490763 15.827813 -0.65377027 7.0987306 -9.208789 -6.8669763 0.13839287 -0.77251476 23.352268 2.2299702 -12.562232 0.4492366 -2.9740455 -9.865911 4.6811523 -5.9887505 12.217001 7.0990705 5.2867737 -9.450281 -9.817306 14.614962 12.875112 2.6777952 -2.7047954 7.222443 3.6075356 -2.3502588 12.439469 -21.741669 -15.66063 -7.6851926 -0.22814354 -13.72199 -1.8180462 -6.525487 8.641887 -3.6068943 3.6565025 -9.567498 18.820824 -5.682912 -8.758193 -7.1282034 1.1278394 6.6670446 13.327036 25.51343 -7.8427396 -9.256259 15.500654 -4.731441 -10.324725 -7.0463004 -6.1408486 -1.797195 23.662785 3.076936 1.4365758 -1.6592406 19.41321 11.649152 17.61683 2.79893 21.270899 -2.90525 8.42533 -20.856394 9.398494 -2.2179985 12.3304615 13.215688	N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxy-13-phenyltridecan-2-yl]hexacosanamide is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 9-phenylnonyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.
5460097	-2.4981723 4.227473 -3.1220217 -2.5479326 0.31993112 -8.719189 -2.685256 1.9150712 1.3593338 1.6204778 6.4867163 -7.628018 0.936844 11.109019 7.3311753 2.0382903 6.8696218 0.035842724 -13.606284 4.659373 -3.0167892 -8.663945 0.6147717 -4.978281 1.4447752 0.10923782 1.6734056 9.591609 -1.4628503 -1.5377398 0.5705745 -2.281209 5.068761 5.5799828 2.2290795 2.604647 1.1910019 2.2557125 0.18831451 -2.8757546 -2.8999746 1.5465229 -0.19927363 -7.2226305 1.9658864 -3.292603 7.6556816 -4.032691 2.1999254 9.601767 5.616603 0.22053222 4.3324556 3.0791495 -0.08435529 3.9230185 -9.573822 -2.2811635 -2.6910484 -1.8905302 -2.5214033 -3.2963262 -2.274464 2.2277558 -0.90803254 -2.956018 3.2403243 4.6001434 -2.1150746 4.377838 4.0811305 -1.4641746 -0.7152797 1.2937235 -1.3377041 -6.466348 -7.9116225 10.505384 9.09629 6.6160855 1.3346591 -4.8657846 -0.5734621 -1.4633812 0.8460844 -2.2582767 -0.33740488 -3.4214017 10.199951 -4.0954957 -0.47267702 -5.692764 -0.84137166 0.54056394 1.0049132 2.622483 2.6920998 2.0585566 -5.5085087 -0.9825366 2.705567 -8.851283 -10.475359 -1.3615695 7.9432874 1.3306619 -1.9465023 -2.422504 2.3183045 -3.407206 -5.398703 -1.4712162 -1.173038 -0.86438894 8.954603 -5.105652 0.9725909 -3.5389965 2.7357655 7.613464 4.888596 0.52371 -7.1611085 -3.6975954 7.980156 -7.3361454 5.6755033 5.1521516 -6.3007164 3.7534723 1.6725059 1.9274396 -9.03553 -0.5683098 12.484245 7.206636 -0.66613907 -3.6948447 5.5985684 8.778628 -3.8462677 -2.3598125 -1.3171368 5.1441684 10.588377 -6.937325 -2.5082488 1.2731532 -8.563966 0.9098305 9.0386 -2.6082695 -16.76367 3.82738 -3.9764485 3.059514 9.390679 1.4192516 -1.5698855 -7.576438 -4.220298 1.7080231 -1.0598197 -3.4124436 7.5053177 -3.4572978 14.318605 5.069218 -4.163144 -7.4832826 -1.7110829 2.813301 7.707302 -2.888179 0.7775961 -1.2371671 3.2774394 1.659127 -3.1767561 5.845597 2.510918 -3.126108 -11.24379 -4.52053 3.0956035 -4.142905 -4.162453 1.5542933 0.07432294 1.7583863 3.1859245 0.42456284 1.7888213 1.9104449 -7.4549155 1.1058047 5.309438 -3.8747113 -1.5397245 -1.1428837 2.3978403 -9.881621 3.3186731 5.111588 -0.33828193 -1.493031 -1.2752134 -2.6127558 5.7293434 2.6836233 -0.60980916 5.959589 -1.0045189 -3.4620223 1.9081182 0.9722823 -1.047663 4.156345 0.3685742 -4.6156077 2.8933961 -8.900241 -4.2947025 1.307113 -5.948149 -4.367265 4.355093 -2.3203168 1.6555926 -5.108074 6.7569947 7.64021 3.4989755 -0.37338316 -5.2327724 -0.2409409 -2.5460703 0.6282558 -0.4473417 -5.3427815 -0.6678514 -6.5892234 -6.271102 -0.008933492 3.8877106 -1.6990042 0.9215922 -0.86871094 -0.66107893 0.5729806 2.5903594 8.260986 0.52544034 3.8884737 -2.875576 -0.193346 2.3474095 -8.47073 0.10039431 -2.165534 -0.92719996 -6.542355 -4.557156 2.3690617 -7.673874 0.5768863 1.5083456 1.7959 1.5374329 4.849054 4.7537146 -3.0248094 -0.61027586 10.559869 8.294491 -0.76532936 5.209105 5.449308 3.6403432 0.22441554 -10.9466505 -6.556222 -4.8498893 6.1324825 8.033252 -8.237146 1.2464218 -1.1753861 8.9290695 2.8423817 -0.82040393 -0.7001098 8.585231 -0.47339937 1.6262816 -6.853605 5.0973835 -4.6711817 3.7610133 3.784579	2,3-dihydrogossypetin is a member of the class of dihydroflavonols that is the 2,3-dihydro derivative of gossypetin. It is a hexahydroxyflavanone, a member of 3'-hydroxyflavanones, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a gossypetin.
15942888	12.073797 25.478859 2.7673151 -9.56782 2.2829142 -33.494987 -6.1782393 15.259105 9.381268 21.106264 18.793777 -21.776302 -4.320587 18.712917 7.299812 -4.7938595 17.241722 -5.488073 -43.642887 21.176012 -27.399755 -27.420834 -27.292871 -17.700386 -26.389055 9.9756775 7.5275626 32.22882 -7.1068892 -19.998482 1.6471952 2.961244 1.4047018 23.473978 32.20694 6.464883 0.7586958 22.17584 -6.4277873 2.6456137 -19.302122 2.038162 4.044515 -7.8706264 -21.886503 -2.7900229 9.876151 1.2810553 -3.1486366 18.286879 24.755764 -6.0226426 17.865679 7.6772246 22.873825 0.27782324 2.4675138 7.017775 -9.649885 -13.986924 10.740073 -19.819183 10.112994 28.492897 -10.581723 -4.125498 9.171762 8.675502 6.409718 -1.9765801 -5.5731277 12.474326 -29.163027 10.282508 3.0040197 -3.2002692 -23.666595 17.539282 8.595229 10.690978 -12.397639 -10.146963 -2.9084666 17.597898 4.050069 -11.756902 19.535206 2.294924 28.510511 -14.578477 0.34937376 -4.0468864 3.5637496 5.5132813 -9.52946 5.1783566 14.2588005 -0.5557574 1.2139785 -0.896692 12.2387 2.0999486 -21.137285 -1.3237374 8.186214 1.8045597 -8.592784 -5.2817144 -0.104255915 30.384012 -27.453367 -2.9462 -3.8954897 -2.833374 21.98788 -11.56877 -3.7315114 3.7540152 20.541096 20.948492 20.834099 2.384035 -31.354435 -2.0352604 17.164898 -32.408524 39.69312 19.865505 -11.891229 26.736788 16.890583 4.612008 -28.184921 23.232557 35.934174 1.2572421 13.760121 3.9036927 35.278038 23.700848 -8.961669 -3.9572058 6.1073475 19.920666 29.854956 -25.274118 -14.704369 32.12399 -29.606691 4.789916 14.43889 -1.3409387 -31.165066 6.20893 -2.6897373 2.5506852 28.375257 25.610266 30.763565 -15.322614 -22.910002 1.4340639 -29.127705 -13.898194 -5.1250033 -13.4717245 42.158722 14.955589 -23.284107 -6.6952715 5.03534 16.792067 13.712568 -3.4984272 -2.486641 -10.395673 26.427094 21.626724 -5.580136 -2.9279168 -1.8050551 3.1927598 -13.457922 -0.1617361 19.667095 2.252364 -1.1845567 -7.7210035 6.9120865 2.911778 23.044918 18.882832 7.6983314 -12.048954 -1.6357107 11.750976 8.7624235 -2.098564 0.16574343 3.0350802 -2.6713529 -7.5070357 19.01761 23.546507 8.0187025 7.364414 6.1062346 -4.210747 14.654744 20.051624 7.114009 1.9446591 -8.695946 -1.273488 0.17154348 17.437727 -3.9179118 6.135312 11.690877 -3.32775 -0.7981974 -17.106045 -10.754436 10.163216 -16.765692 -19.182474 -13.498833 4.0172873 1.5170997 5.0999484 2.364552 11.626265 -4.25963 -2.978419 1.1768138 5.2358513 23.215958 -2.9297872 -4.7526426 -13.737911 -1.567202 -0.2496707 -5.0476108 -2.2089934 8.338557 -2.1416304 -1.65287 -5.86743 -6.3416767 -8.690051 17.91709 9.03167 0.993595 4.801907 -1.4902496 17.09843 8.413616 -25.73637 -6.089295 3.9720132 -9.826166 -7.2541146 -7.7893696 -0.4845156 3.2577007 -6.6905575 11.461391 0.5987932 14.415324 -7.7623153 -1.3165693 2.8364139 8.804567 0.87832963 33.117397 6.24829 -3.4474828 -16.648254 -1.8586268 -3.768587 -4.3118086 -10.354254 -5.160955 1.5846089 13.591373 -19.938911 -12.793127 -9.461756 18.882406 -2.1072984 15.619723 -7.7681766 29.656446 -7.054441 -3.6524608 -31.490808 -1.1159525 5.259748 9.7305 11.626003	(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA is a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has S configuration. It has a role as a human metabolite. It is a conjugate acid of a (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-).
86289564	6.6344247 20.907131 4.511703 -9.170969 6.171435 -26.538301 -7.875453 16.43069 5.781221 12.908752 21.266846 -17.583109 -1.1130253 16.8993 10.272761 -10.640429 9.068226 -1.8747692 -36.21683 15.471081 -22.332396 -19.999466 -16.793587 -18.094099 -14.703058 5.7224526 3.6465735 20.564423 -9.438473 -16.1056 -1.3084168 -2.1534011 5.779175 17.693983 16.912045 10.70785 4.7832494 18.72066 0.6404614 3.6014698 -14.103166 3.2223318 -3.4205267 -12.771552 -12.980726 -0.12339166 14.103281 -4.050533 -1.8646731 9.72459 24.603256 -3.352028 14.339574 12.155692 16.44689 -4.1793356 -0.77038103 -6.0001097 -12.016262 -11.910034 3.7679434 -9.764599 6.354106 11.10257 -4.9772315 -1.398647 7.3787737 3.0936546 3.4939172 4.817305 2.1621597 7.572128 -19.085506 6.173116 -3.621638 -0.23243281 -22.492725 11.096986 11.457188 11.345337 -6.3455048 -13.843369 -1.7803588 5.826925 2.4748003 -2.879717 10.828011 6.437874 19.021704 -9.390142 -6.3591905 -4.5643597 4.9800134 4.0664096 -5.9053984 2.3404272 16.137774 -0.81830084 1.1820915 2.8176017 7.5863743 2.5983632 -14.012991 -2.0833886 0.78388166 -3.6712089 1.0657518 -7.978964 8.653299 20.030748 -19.915064 -7.2181206 -13.014168 -2.7362292 20.24471 -2.6218593 0.26936406 -0.9609706 13.579581 14.971445 19.770012 -3.9569998 -27.069557 -1.8791837 16.26841 -25.962332 30.423977 16.879215 -3.6326258 20.436478 13.837734 1.9500898 -22.258558 17.520334 28.514296 6.0555997 5.8205376 -3.0780942 25.916126 20.220314 -2.7910047 -7.8765855 0.94906795 17.741083 31.469704 -24.566746 -4.4162345 24.67358 -23.952667 4.0472913 19.837637 -0.3141403 -30.292297 2.3701458 -6.5593376 5.690443 20.514061 19.103281 19.400793 -15.847152 -13.508623 1.9333233 -21.622719 -11.930436 13.585783 -15.093431 31.240099 14.099785 -20.144512 -4.368732 6.214884 11.098177 15.21368 -8.576623 3.5002422 -8.674711 23.637074 10.454725 0.41082686 -3.1460145 6.222954 -1.3269727 -10.314377 -5.064568 12.371708 -2.0403845 -7.631281 -0.52858543 1.3614478 -0.411301 17.390348 9.381976 2.6107633 -3.540809 -12.033565 2.4208772 3.5556357 -6.966952 -5.0292287 -3.552175 -7.208154 -15.92365 11.445975 18.13818 0.89673406 5.7414713 2.1311634 -3.879238 17.33137 15.397793 0.85986775 7.289801 -0.7122652 5.9257975 1.9885514 11.477958 -5.105981 11.385555 11.327478 -1.6213489 0.0028893948 -14.319949 -12.619582 4.592126 -18.622368 -11.968381 2.8379428 -1.8859152 2.6956213 -6.9788237 1.1607853 20.239193 -4.121961 -8.690351 -1.0027611 1.8389707 14.888351 -4.3205156 -0.042577304 -5.109947 9.426784 -3.2575004 -3.8347564 -7.2877293 12.011144 -3.117153 5.8780084 -5.131447 -5.0129094 -0.557525 12.850746 11.501407 9.828805 -1.2990928 -6.0481076 8.094682 5.1162214 -21.06563 -1.6897215 -8.356254 -1.698314 -10.073256 -6.504661 0.6316358 0.8948864 -3.6412487 3.540863 5.38704 8.230296 -2.5626705 3.0680065 4.714171 14.802531 5.413835 28.054358 -0.78700393 3.2611856 -8.705858 1.2011671 3.2622397 -2.1912417 -12.639803 -12.857949 5.340667 15.66905 -12.533433 2.8205361 -6.7079997 10.432204 -5.716709 16.541122 1.2243638 18.642862 -8.814136 4.660724 -18.433207 -3.2408836 8.672425 5.88287 9.630437	2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA.
25246409	-2.084705 5.321404 -1.2499474 -7.6365767 1.0678636 -10.580625 -2.1839786 5.169708 -7.279772 4.7743564 3.944621 -8.612152 2.4365878 -2.4353719 0.9190148 -5.509486 0.45759505 -0.6140495 -10.718672 6.9254785 -8.476435 -6.688576 -4.145087 -12.002034 -0.8811608 4.14793 4.291477 5.694503 -6.537234 -10.132083 -4.324711 -4.0119596 2.8856082 7.5153008 1.5547836 7.404912 -1.3439119 7.9599657 1.4126815 10.837647 -5.11014 -0.14761448 0.8943913 1.2191557 -11.315447 -1.089587 3.3235192 0.09488267 -4.9368653 6.767366 8.067584 3.0898192 3.688814 6.2740617 5.2062836 -1.6515619 1.2893633 -0.87771356 -1.6663764 -2.464726 -0.09023336 -6.26256 5.514665 6.7177224 -5.6662984 5.315419 1.7691554 1.3419344 -1.5543795 3.6191556 2.7790275 6.985896 -7.6811395 1.376765 -4.4339504 -2.091914 -6.178997 0.4168781 1.0159922 7.1696415 -6.0575104 -6.6430964 -1.4763939 5.9350204 3.106449 -4.440491 -0.28450164 3.6928551 5.9520206 -0.30482048 -1.1112775 -0.2497286 -0.16104998 6.8284006 0.20186308 0.08432167 0.58357763 -3.2520723 -6.108159 1.2910589 1.2481062 2.6554163 -6.1597834 -5.4683733 0.8384255 -2.0734003 -2.2059534 -1.5407817 0.2269237 6.018697 -6.0355263 -4.301236 -9.245813 -0.11987591 1.1332929 -4.16445 4.318161 4.31485 1.5467117 8.063891 2.7747486 -1.0386997 -6.0706506 -2.537298 6.692146 -7.662959 9.762914 10.619395 -1.011586 2.819534 11.204469 0.9106271 -6.177177 7.3587246 6.444372 -1.6434855 -4.5408077 -3.3118496 12.2642145 1.2338634 -2.5193665 -0.7775836 2.838131 9.153564 15.3652315 -11.824989 -2.779126 5.6687465 -8.697546 3.1208022 7.492276 -4.8741937 -8.774274 2.7794027 -1.9092321 1.0196296 7.7030187 5.012008 8.26932 -6.232998 -11.744221 0.6390413 -4.9077888 -6.303199 4.4965816 -7.267438 14.572928 5.734605 -5.5087843 -0.9221772 -2.7095988 3.3977294 5.7830853 1.0773691 1.823192 -3.6505864 15.169543 7.5208163 -11.796878 -10.974297 10.777564 -2.709054 -7.621855 1.924506 8.2626505 5.813572 -7.3841023 -0.2631032 2.6971304 4.9737983 10.803827 5.4910765 2.3547843 -5.950984 -7.346271 1.7062889 3.7163973 4.2951474 2.6456864 -3.7811568 -7.625822 -8.83457 3.0542696 5.35214 -1.2913227 -2.7824914 4.6968536 0.59835774 7.3455153 4.487488 0.1667418 5.189972 2.577965 -1.6362532 6.713291 3.7330956 -10.304513 -0.60521847 5.124624 -1.9493408 -0.063056834 2.3803918 -6.535031 3.3808656 -14.192159 2.6314895 0.29548028 2.6460378 -6.638401 2.9063885 1.3842957 6.213036 -6.0159864 -4.833036 0.26502872 2.0287955 3.6148312 -0.8097985 -1.6875589 -0.71503496 4.525929 -2.309306 -1.6887194 -0.92203176 0.99520934 -6.1394 1.706383 -3.9222083 -6.666965 4.4933925 9.141322 6.7860174 -0.6861191 1.6524742 -5.0431867 0.5879878 10.913177 -7.3544717 0.6718873 -4.394849 1.178566 -9.305265 -5.078828 -1.1247815 -1.904852 -0.27311528 4.429226 3.9923017 7.580522 -1.588913 -3.569572 -0.06381576 6.538741 11.184392 10.426303 -3.332299 -1.4900012 1.8325396 -2.9242578 -3.2585163 -9.491414 -2.793942 -1.8944247 3.6042628 9.01295 -1.7517515 4.4741216 1.2288651 7.784064 -1.1628084 12.837569 -2.5347836 7.5459847 -3.1921756 0.09091955 -8.291971 3.8914428 2.0281563 7.433803 4.4124794	(Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-phenylethanimidoyl group. It is a N-hydroxyimidothioate and a glutathione conjugate. It is a conjugate acid of a (Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate(1-).
70678825	-17.093388 35.698315 19.695639 -4.519347 3.596218 -103.47697 13.297605 -2.551445 62.648552 23.821337 -0.9796455 -24.226591 -50.55672 31.639175 28.210236 -15.69425 28.627382 -47.85776 -124.57763 59.79362 -31.400982 -81.0018 -59.769566 -25.870848 -46.684517 11.118209 14.822661 33.688194 8.280551 -33.33849 13.770251 -11.166233 14.925986 46.702717 88.71677 0.76009685 -27.439745 55.59942 12.690506 0.8585035 -56.124847 23.820637 -10.608721 4.8444595 -16.237873 -2.1238627 -5.854371 37.79436 -5.2106633 111.83584 39.13849 -17.452003 54.586517 9.831103 83.50189 0.39510208 -20.751925 53.53014 -20.807337 -11.815183 24.18019 -37.79884 6.2045026 29.338272 -34.40517 1.3435798 25.817715 20.790379 -1.7109157 -39.073856 3.1719987 23.798712 -59.63823 23.329395 -1.6478208 -35.688824 -94.16965 58.393696 -2.8732758 14.580931 -55.048416 -37.519093 -29.61763 16.925549 31.981607 -14.5589075 46.252117 13.836792 43.903225 -17.795368 -8.746832 1.0043631 -1.8814061 21.68378 -12.462961 -25.681576 46.026997 14.289258 2.0948608 -20.23322 53.14185 -5.737495 -72.7732 -3.2896056 46.967243 21.71827 -9.202454 3.053688 7.956348 30.303522 -40.574196 33.331593 17.684492 -9.048869 77.12641 -50.475254 -21.661316 29.771317 54.21546 42.85585 48.617607 19.266144 -58.21203 -19.479282 38.310394 -105.29893 89.779816 42.73281 -65.53594 43.779064 0.7790106 22.959612 -69.76323 92.12983 111.19205 23.706955 25.102371 -19.20982 84.738174 73.881256 -43.612476 -2.7992187 17.38731 24.754377 116.361046 -43.38407 -39.579548 88.050064 -67.78874 10.60194 44.17641 23.263868 -50.776558 22.930475 0.83604074 28.3112 97.26651 54.13699 106.29157 -23.441866 -99.97724 4.5251775 -48.27341 -2.4235988 32.029125 -14.360358 146.30211 43.300102 -62.034534 -0.26454043 43.16415 60.26494 43.59337 -10.626666 -17.833487 0.35335767 71.20709 70.03546 -18.067776 -13.973944 -56.258213 12.769205 -51.648605 2.4633234 5.4301114 -19.092642 12.40474 -41.0749 19.804207 -3.9477808 35.17926 28.045471 14.55488 35.519623 5.805583 36.537846 9.858164 4.656594 12.343139 13.856387 2.8980858 -9.64006 29.024292 73.7283 27.290274 -5.297934 -11.202437 4.2102957 -3.7097433 41.910442 9.781951 -16.361626 -39.305115 -21.939753 -27.15586 45.9354 -11.898282 -0.109767444 24.866484 -29.530361 -11.605456 -1.2105154 -5.271282 50.022366 -23.126451 -49.216724 -51.79448 19.347782 22.611403 29.440151 -1.676548 13.86507 12.789024 4.921745 -11.164845 9.345133 55.706665 -5.702667 -75.37945 -33.675476 -14.414472 -4.0296655 -0.7491309 -16.35238 43.56589 12.420896 10.119511 -38.34792 -14.828967 -11.826111 19.022217 17.712154 -32.82366 30.653135 31.751139 43.74097 1.2572656 -77.15335 -32.376675 20.294048 -36.746677 -34.599075 12.227209 -9.490159 11.568155 -21.565321 35.89047 32.648884 56.017002 -13.636418 6.093127 1.0283242 8.978524 6.326138 80.31285 71.36501 -10.901808 -35.780197 40.02174 35.84789 -0.53154474 -13.9345045 14.076446 4.349016 52.122643 -47.92504 -30.642382 -20.070047 64.80794 16.728163 29.820421 -33.471794 91.72006 -10.07929 23.621235 -81.17014 -15.629258 -20.055859 44.52173 20.36195	Alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
46878388	1.3852987 7.8197594 0.7121089 -10.023823 -3.1045609 -13.355259 -2.0041628 5.883332 2.0686238 9.778944 6.547635 -10.046917 1.0243862 7.8777575 5.3679833 -8.792253 5.293941 -2.5804434 -23.210676 0.39436117 -4.9446316 -12.673959 -10.4235115 -12.90597 -10.511152 0.74892926 3.6661792 20.233696 -5.5352893 -9.763914 -0.95201355 -1.4797294 2.3588262 7.71598 19.702991 5.7654595 -2.4335284 10.372675 -0.5112233 0.26301324 -0.5663507 -2.866425 -1.7513368 -8.135847 -11.74905 4.0360165 0.65164256 4.7195053 -1.2246296 14.01951 12.472615 -5.302892 12.609979 8.482573 12.940454 -4.8133755 -3.7470024 0.19409826 -3.8197918 -8.852024 6.0420713 -11.546122 3.2927432 15.131193 -5.557353 4.449724 5.301996 -2.455354 7.434767 -4.1061916 5.1727 7.0662336 -16.376831 5.2338624 -3.2942 -0.5704465 -14.433676 9.486633 3.385665 -2.5533552 -10.409565 -3.081914 -5.043069 5.158422 3.5009205 -1.4743671 8.449313 0.055096254 12.840358 -4.2047057 -1.9417759 3.1643057 9.443618 0.78194445 -1.9482362 -1.3330928 10.358436 1.4893368 4.8955526 -1.4093175 8.555398 1.9204918 -13.265371 -4.7359776 -2.6635714 6.0585732 -1.1124023 -0.59751624 6.8888865 8.775117 -9.297953 3.497683 -10.425045 -2.414971 5.0370374 -7.2847023 -6.256139 5.2152824 11.210773 16.199684 15.398956 3.5787942 -0.73137736 3.5739868 3.6307058 -25.32184 17.618143 15.308228 -7.7707934 12.86375 8.7893305 -1.248302 -15.333576 13.088189 19.014963 -0.5128337 3.15851 3.0206237 26.843542 13.80808 -11.118277 0.12199082 -0.30580115 9.34956 17.510912 -27.046532 -5.873552 13.045594 -20.496012 3.481348 -0.020933837 1.152147 -21.07284 7.7987537 3.9246736 1.321093 14.305296 18.076525 24.76695 -7.978721 -21.73039 5.253648 -8.081194 -11.1173 6.1115804 -3.1119614 15.378101 13.591824 -13.312684 3.338853 9.10183 18.08945 2.0624359 1.8912249 -7.85066 -4.601448 19.775652 15.193913 -6.891795 -9.506867 -3.978628 2.1889956 -12.133987 -0.9835681 9.605594 2.274483 -2.2680085 -2.2976882 2.5661356 3.232007 4.4208355 18.294489 3.9219015 -1.9259201 0.32133403 4.681943 7.558811 1.7922466 2.0722017 5.59608 -2.969222 -0.056296103 8.438646 12.707557 2.4004068 -2.7350411 1.2707169 -3.447904 4.517923 6.3717327 -5.39779 1.2107763 -4.586119 -11.076063 -0.26568303 1.3910917 1.4302592 0.8383381 12.55102 -4.6793804 -2.8828907 7.0146966 -7.6693 8.587782 -16.12829 0.19205366 -8.928968 3.0864794 0.92892396 5.37002 1.7397671 4.5849714 -3.8683498 -5.7080803 3.8310194 0.9407979 11.639105 -6.182875 -10.459382 -10.307027 -2.9871573 3.389033 0.5018556 -5.868116 4.2143955 5.3406906 -0.41714874 -3.4344993 -4.75012 7.225527 5.2691793 0.82789344 -0.51111805 4.2345533 4.986772 1.3798275 5.156329 -13.503298 -6.347435 -0.69555604 -4.438549 -11.933747 -2.810219 -0.5343909 4.732866 5.2378464 7.5165734 4.908882 8.881552 -4.0041413 -4.7634125 -2.3886628 5.1224837 1.6959888 9.822187 14.746418 -0.51684004 -3.9242997 7.7290707 2.4534888 -8.726163 6.629056 -7.3583946 -2.5671594 12.261732 -5.616002 -4.071035 -5.1702104 15.417929 8.797321 10.972238 2.432497 13.473599 -0.6221769 1.6866028 -13.915368 -0.010354102 3.940402 6.246085 5.5730104	Dolichyl beta-D-glucosyl phosphate(1-) is conjugate base of dolichyl beta-D-glucosyl phosphate arising from deprotonation of the free OH group of the phosphate. It is a conjugate base of a dolichyl beta-D-glucosyl phosphate.
6436082	6.9297204 5.7283363 -0.019598879 -5.4842525 -6.2272906 -3.6014698 -8.094655 0.7398815 -6.3321137 7.8216033 14.943948 -6.6610456 6.7175946 9.225052 4.575177 -5.6075897 9.759081 -0.34453446 -9.517561 3.0484798 -0.4927774 -6.3051624 -4.16253 -4.9869013 -7.990069 0.9044571 6.5165687 16.015165 -2.48987 -8.531614 -1.0700239 1.5004735 -2.2575126 4.228641 12.807019 4.47444 3.9642274 -0.20692106 1.288551 1.1848743 1.155604 0.08196758 5.301105 -4.7332325 -0.16529033 3.9395533 0.90186936 -3.3714812 -0.7184834 -1.9586505 7.529239 -0.69918555 -0.23364756 2.2041728 -0.3595227 3.067525 -3.4981697 2.9023438 0.68872136 -1.5915964 5.2542825 -0.76805854 -2.9867122 7.085721 -2.684827 2.815539 2.2431724 3.4135187 4.111651 -7.815934 5.7095304 -0.09051345 -9.486204 -2.7200673 -1.8983313 -2.578774 -6.6829023 8.5751 6.2684007 6.0826273 -3.7599823 -1.5369815 -0.32861996 9.119415 0.79971 -2.3459258 -5.50433 -6.0535583 8.500389 -3.9419112 0.60745853 -0.47954062 3.6092815 2.9274049 -1.4277539 3.1086235 0.29943413 -0.01455147 -4.572694 0.2176228 4.3213444 -8.617798 -4.808586 -0.6133113 -0.816201 4.656223 -3.0908027 -4.032815 2.0329645 2.8625674 -3.6293 3.6097147 -8.1648 -7.326867 2.007795 -4.781623 -3.2752101 4.398245 3.994354 9.861421 5.273144 -0.55650556 7.2626925 -0.68790483 6.1563344 -11.534432 8.052586 3.2528589 -2.0727499 6.259691 1.2288951 -1.2289746 -10.0044155 2.8408709 5.4962683 -0.2384628 0.21752077 -1.5180858 11.381494 9.356235 -1.1631866 0.472536 0.61615336 4.8267407 3.4956553 -14.189271 -7.260407 5.542176 -2.8068974 -4.2573075 -6.2505155 -1.3952799 -8.507909 3.7152686 5.80925 -5.3800006 -2.4638767 5.1547265 8.076037 -5.523511 -5.048905 6.871383 -0.2735686 -4.4468803 0.83205724 2.1028051 2.1196988 8.461298 -4.2089524 -1.6908271 -0.19222446 9.70655 -1.3230752 4.275023 -4.440726 0.16047518 2.9556212 4.4200845 -1.3601589 0.055609208 1.5955976 -0.48972955 -8.153827 -1.5500257 0.27461845 -1.0396651 -8.76444 2.3764465 -2.9100022 -0.09057541 5.3347063 6.2678 5.63113 -4.1684604 5.6425447 4.1400294 8.419787 -5.234166 4.750285 3.9419663 4.565029 2.2549412 1.463296 3.9928546 -1.8782039 -0.15834914 4.0391836 -4.6300144 5.5125027 -1.3473413 -0.90420103 3.5742316 3.8700109 -2.6805863 5.2279825 -3.41103 2.728238 -4.956215 0.76190853 2.1257658 3.5442703 3.4758945 -6.6131897 0.008441582 -3.2161903 2.463899 0.11679447 0.2764409 1.1318624 4.3921747 -0.38039094 3.6651528 2.2159073 -5.052537 1.4183403 -2.984971 -2.0028803 -5.4306426 -3.791477 -9.002597 -4.23742 0.047748223 -2.4902556 -2.0939748 -3.4867685 4.106494 -1.9522809 3.692788 -4.170979 3.1405692 1.3255628 3.1435099 1.3274199 0.5193789 -0.018465592 -1.0978756 5.292677 -0.22291382 -0.42290294 -4.4728875 -2.4651294 -2.7027016 -7.1342754 -1.1000261 -6.1575 4.1706214 6.236612 1.8436816 4.4436193 -1.0202975 -2.074394 -3.4841511 0.5173878 6.2417307 -3.8812113 1.0982115 -0.088840336 6.6237535 1.2549665 -2.7501955 -11.428778 6.9955435 -3.2382119 0.5866006 1.0060091 0.53108704 -3.0199165 1.1061429 5.0871525 6.9797606 2.826301 2.5805705 2.5811415 2.4814541 -3.5261128 -4.503401 -0.42152998 2.1310306 1.4223346 3.0598238	9-cis-retinal is a retinal in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration.
5315394	-2.9459496 2.5966403 -2.422777 -5.5052114 -2.9806924 -8.579114 -7.328703 4.5080442 -1.4153029 5.2311134 9.696028 -11.709273 2.4821174 15.019513 9.238089 -2.3697221 7.9459457 -1.6113057 -17.012758 3.2841208 -5.4911222 -10.072848 -2.129185 -9.748176 0.779708 -1.3660835 0.899771 13.263493 -4.78601 -3.162468 -1.0432856 -2.5557952 4.7748203 3.027048 2.9170675 5.402497 0.5454725 3.576554 1.8778647 -1.4101348 0.59233606 -0.7022474 -1.13116 -9.838173 0.8679658 -1.6227518 8.619705 -3.7120416 2.1074634 11.621549 8.944951 -1.5890915 5.3969946 8.057001 1.9719322 2.3295567 -7.414773 -4.4879146 -3.7209852 -3.4842927 -3.0603955 -5.6142116 -0.520733 4.6427712 -1.7987213 1.2024264 3.2497518 0.89595294 0.74097216 6.1236534 6.6119523 1.244542 -4.9828978 0.6764721 -3.9746406 -3.5062983 -10.863958 11.809782 10.547436 6.497262 -2.578615 -4.163023 -0.41583395 1.318615 3.2559972 -1.2643917 1.4913694 -2.9513404 12.774728 -3.664956 -1.4854455 -5.744203 1.1235032 -0.45636982 1.9744868 0.8179552 3.1548054 0.9792801 -5.7603526 -0.25555933 2.2060823 -8.423059 -11.675832 -4.7138267 4.657678 1.3664603 -1.7366695 -2.8897796 4.7951775 -0.9101912 -5.588616 -2.6817884 -5.514979 -0.028255835 5.878688 -6.2287865 0.5586731 -0.82174766 5.8304806 12.462772 6.4940476 1.1679926 -2.10784 -2.3917105 8.234987 -9.86502 6.6134596 9.379107 -5.5932693 3.2929974 6.363892 1.9902565 -13.070853 2.711568 14.873634 5.2517605 -3.938071 -2.9107366 11.628998 10.893016 -7.4256616 -4.269653 -3.2774758 10.340999 13.015981 -15.513253 -0.46522015 -0.59495944 -12.323558 1.2451681 6.6332216 -3.3535268 -21.222282 5.596519 -1.9308219 1.8019822 8.4548645 6.5991406 3.7563658 -9.806358 -7.0408564 2.5255513 -1.3504758 -9.379317 10.496101 -3.777355 10.850505 6.9962826 -3.5865877 -3.0618296 -0.86773574 8.099727 6.5024366 -2.255201 -0.64679015 -2.2665427 10.771197 5.6617894 -5.4260225 -0.24247691 6.392148 -2.6305237 -12.280153 -4.1698494 8.179547 -2.0690796 -10.421429 4.3723598 1.5239099 3.4232774 7.096526 4.1537786 1.2951405 -0.5391554 -7.059372 -0.6094907 5.0643606 -1.3593907 -1.711523 -1.4548404 1.8305349 -9.425538 3.4848616 3.4106424 -2.9556527 -1.9080656 -0.24010667 -4.6088614 6.435679 2.2815626 -2.8272107 8.222571 0.22755566 -2.3295727 4.532681 2.3303387 -1.3900754 4.7223005 1.7968132 -4.6970897 0.83693045 -3.5084972 -7.451304 0.26158413 -10.826208 1.5070329 6.250519 -2.4097054 0.8039291 -3.9117177 4.242221 10.295258 2.9630587 -5.789568 -1.9716984 -0.4030349 -1.2390668 -0.20300107 -1.6111208 -5.075876 1.5961369 -5.2749166 -4.6236687 -2.7355459 2.9586632 -0.7208421 3.4684663 -0.74643135 -4.4555836 3.8222456 1.796949 7.9023175 3.899602 2.1620274 -4.043097 -2.9334753 5.504028 -7.745001 1.5071682 -8.028203 -0.029981762 -9.510434 -6.766515 3.952356 -10.489457 3.2149734 1.3469789 2.401324 2.9490113 4.400587 2.3616512 -3.9078467 -0.7457301 14.581194 10.949484 -2.163909 3.9654584 7.1079473 2.8759112 -2.0667539 -14.106826 -3.5654407 -8.305159 7.3957 8.814965 -6.8321457 2.1109486 0.1300379 12.148718 4.2436795 4.2209277 2.1817584 9.1687765 -2.5222554 1.267813 -6.972368 3.0925992 -1.18666 2.9737253 4.9333296	Yinyanghuo B is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a 2-hydroxy-3-methylbut-3-en-1-yl group at position 3' and a prenyl group at position 5'. Isolated from Epimedium sagittatum, it exhibits inhibitory activity against platelet aggregation. It has a role as a metabolite and a platelet aggregation inhibitor. It is a trihydroxyflavone and a secondary alcohol.
7594	-1.7840986 5.256881 -3.0397527 -2.8915873 2.1531048 -5.961624 -7.385905 1.9909779 -7.3197145 3.9059763 3.9230456 -3.8050196 1.7576814 1.104391 3.184257 -2.8136132 1.4735274 -0.47668433 -6.937897 3.1848829 -3.484111 0.78535783 0.32023662 -4.2754803 1.0563526 -1.4470469 -1.337944 3.8994815 -1.8389852 -6.203683 -2.8125138 -0.26968074 1.1379796 1.597434 -1.4499489 3.1185555 1.472956 1.676237 0.8634964 1.2484603 -4.298682 3.0199008 1.562203 -1.808406 -3.8327982 -2.7233741 5.428911 -3.5170612 -3.097359 1.7130963 6.1380568 0.8886167 2.0120726 1.2471325 -2.0691097 -1.6278331 -2.3577123 -3.6072116 -5.5901494 -0.17446582 2.469938 0.29576758 1.0793557 0.67416215 -1.2174876 4.4162755 -1.1009203 0.08013606 -2.9635396 2.590014 0.4893327 3.8120425 -4.43397 1.3467424 -2.3376083 -0.8385819 -2.188307 2.279997 2.9244874 6.6235576 1.3918512 -3.1131582 -1.1297665 2.2394447 -3.0999796 -2.184852 2.2701244 -2.5506096 5.2097545 0.156194 -0.80691475 -5.4648237 -1.771352 2.6683733 1.2200046 0.7241855 -1.1045744 -1.8503882 -6.1393943 0.42014486 -2.6590803 -1.0658762 -3.3532066 -1.9429405 3.0473742 -0.1947789 1.4300411 -4.4283404 1.1764802 1.6122998 -2.952874 -3.6081283 -4.530009 -1.8366258 4.4636993 -3.5843234 4.7735577 1.7885685 -1.1210603 4.32295 0.028705936 -2.6613069 -2.8807006 -0.85371995 7.3574066 -4.3220124 2.7053657 5.2960906 2.0199096 0.25737402 5.52539 -0.051592328 -4.522712 2.4729607 1.8593507 0.79585195 -4.578199 -6.286361 -0.77159375 2.2348769 -0.9846754 -0.66105556 0.95458657 2.1599116 9.393306 -4.5504107 -1.6083832 1.6163135 -5.754565 1.2581283 9.055899 -6.193617 -7.3695884 1.6825944 -0.8210519 -0.8575388 1.5883604 -1.0904593 1.0444151 -6.339536 -1.0360391 -1.9973067 -3.9676557 -1.5967705 4.5631313 -1.9650259 9.4558735 3.082708 -2.374836 -4.248147 -1.8292084 -2.5401986 5.0957255 -0.16210419 4.902294 -4.4988947 4.4485145 -0.27058855 -7.593574 -2.4916775 7.9728584 0.022879258 -3.8353338 -0.8316161 3.3728392 2.5090544 -6.833489 1.5957961 -2.0174022 0.22905089 7.4994645 -2.522245 -0.539482 -3.0517259 -6.132348 -1.7048652 3.4875083 0.6398057 0.06601772 -1.246167 -0.008487001 -10.260929 0.9590442 2.1080828 0.9382511 0.2231142 2.1194954 -1.4559253 5.9180603 2.9570618 -1.5870154 8.070198 1.5815996 1.6966951 4.8532734 1.1774971 -3.4460633 2.7662823 -0.006369807 -2.6902874 2.5364003 -7.503112 -4.7544756 -3.1788125 -6.42792 2.6807985 5.5596905 -3.4045188 -0.03687127 -1.6195436 0.116715625 7.2078695 1.0843952 -1.124562 -2.793666 1.1751062 -3.2713034 -0.5790349 1.7375221 -1.8235791 1.0782877 -3.2200449 -2.4040148 0.6139673 -2.37882 -2.9966457 3.4394996 -1.7636063 -3.2026334 4.156903 1.3727872 5.660873 3.590024 -0.83834517 -3.7208817 2.0029578 3.3890755 -3.1729631 0.7476759 -5.102673 -1.126323 -2.0422118 -4.908719 1.8795731 -4.6428537 -1.69208 -2.7495904 3.587199 0.41859698 3.897634 -0.14344265 -1.2428612 2.5961087 6.508968 7.005859 -5.062111 2.477788 5.486621 0.89758974 0.0428458 -5.781293 -7.6414537 -3.4457576 4.9768505 3.2215893 -1.5621442 5.4969416 -1.5415676 2.2216654 -1.6926337 1.9940732 0.5727837 3.918072 -1.4126984 2.456506 -2.80204 1.7948836 2.1685255 0.6017872 3.5685005	1,3-diphenylguanidine is guanidine carrying a phenyl substituent on each of the two amino groups. It is used as an accelerator in the rubber industry. It has a role as an allergen.
442352	-2.7076802 7.106224 1.233557 -1.4791427 0.16768204 -16.284481 -5.9989476 -1.4842321 3.386124 3.0198255 7.6437874 -10.15238 -3.5492496 16.473606 8.615425 -0.3426615 7.558504 -2.8534985 -20.428967 11.932769 -4.4922347 -9.215918 -4.043688 -7.795294 -5.1506414 2.08565 -0.93743193 12.404274 -0.03427706 -2.991373 3.6154287 -1.8763953 6.0058336 8.477567 8.625892 2.42177 -0.9863535 6.108022 0.7077478 -3.5946963 -7.3719454 5.184911 -0.23192367 -5.457704 2.9404736 -6.968002 6.8664637 -3.2217777 2.0544624 13.488195 8.321481 -3.6144948 7.3135395 2.6651225 5.6080813 3.068634 -6.902275 0.9292926 -5.100496 -2.0536358 -1.816827 -5.0540204 -4.5675673 6.4183674 -1.3071539 -4.3224473 2.5062706 2.5505548 -0.5625538 -1.0168085 2.0323253 2.5337884 -2.5066178 3.3162053 0.2041498 -5.8812156 -13.85577 16.225973 6.9150815 6.667906 -2.198907 -7.667748 -2.2900236 1.11931 3.9171197 -3.5578895 1.5898244 -4.6936502 14.4841795 -5.621121 -1.7220049 -6.361612 -0.72825766 0.6975121 2.347651 0.61051226 4.681009 2.4340875 -2.6064143 -2.2091148 3.8894508 -9.530034 -12.655485 -2.665909 8.492564 5.743512 -1.1145428 -6.41817 3.1325545 3.0096314 -6.5235214 0.6673035 -0.5052842 -2.315358 14.673083 -8.413548 -0.6569112 0.78853625 6.5521584 8.21034 8.516592 1.788985 -8.568986 -2.1307304 10.768584 -17.619198 12.407178 8.2175045 -10.299666 6.6002984 1.8233073 2.950811 -13.516798 6.849541 18.860434 7.6842413 2.6905725 -2.8924398 8.661952 12.678214 -7.7516956 -1.1306382 0.10649556 5.341795 16.72326 -9.304056 -5.4832726 6.8956 -10.635932 4.4076633 10.475012 -1.0733628 -16.713837 4.2948737 -2.5690026 5.8375063 13.280223 3.5268176 8.8060465 -10.167509 -11.955473 0.3542416 -5.6530576 -3.4607952 8.966365 -3.8047256 20.254545 7.899208 -6.1140485 -4.4851155 2.7188845 5.8351054 9.017395 -3.5100894 1.0771257 -0.92024803 6.93511 8.016735 -4.9265532 3.07092 -1.1053449 0.98613495 -11.633388 -3.5531063 5.257939 -4.1113763 -2.4867027 -2.2517977 1.2423054 1.8891553 5.183385 -0.502951 3.1442065 2.3509774 -5.306888 3.0010438 4.637885 -3.369608 0.5807176 0.3121818 5.259226 -5.7447877 5.8632646 8.88448 4.144162 0.17717025 -4.6131086 -1.0263364 3.4280999 6.9060106 -1.0224981 3.0224755 -3.5966325 -4.650354 2.2287297 4.8171782 -0.35110813 3.675972 1.4312674 -4.858065 4.7746997 -9.626319 -5.5958652 2.872037 -6.152346 -7.270371 1.763747 -1.7016108 2.4935617 -1.4787958 3.5915902 8.247087 4.438195 -1.4622194 -3.6289988 0.57929575 2.1157534 1.7103657 -5.627833 -5.2194676 -2.2865028 -7.099812 -4.994778 -0.5060954 3.599747 -0.25334355 3.1619067 -2.7172992 -3.4753966 -0.339476 1.8036065 8.125989 2.2623947 3.1823928 -0.48786238 4.0389724 2.1265361 -11.273335 -2.728095 -3.3208582 -6.656536 -6.3483067 -3.2049038 3.4004588 -7.494875 -2.679173 0.5731933 2.025542 3.639492 4.683392 2.2587729 -3.968054 0.8582474 8.77948 15.825235 2.639846 3.5907693 1.5473009 4.3344197 1.1451434 -10.022035 -8.006176 -6.5028005 6.729245 9.647524 -8.78631 0.09034729 -3.213131 12.692903 1.7214833 1.2169313 -1.1298425 15.819224 -3.2373502 4.426702 -10.745637 0.2442472 -5.27175 4.4608064 8.398963	Diffutin is a flavan glycoside that is (2S)-flavan substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 5 respectively. It has a role as a plant metabolite. It is a flavan glycoside, a methoxyflavan, a hydroxyflavan, a monosaccharide derivative and a beta-D-glucoside. It derives from a (2S)-flavan.
78386	0.59888685 3.2266717 -1.419464 -2.3902757 0.4854188 -2.7615166 -1.80547 2.2640347 -2.7982411 1.7092777 -0.23193468 -1.9125835 0.9353793 1.82613 0.42883784 -2.1488528 1.059093 1.4369605 -2.4933522 1.9739809 -1.6943265 -1.7566316 -0.6759213 -4.1740656 -0.6711609 1.3671111 0.078332864 2.6614225 -1.7981708 -2.6949842 -1.5006468 0.013391256 1.2231094 2.49418 0.3642784 2.6414602 0.47848815 2.5793898 -1.237822 2.105538 -1.8831238 0.032052595 1.8502445 -0.21961568 -3.426317 0.04331735 2.676378 -1.6468467 -0.8351316 -0.16529328 2.1277735 1.4755543 2.355394 2.02548 -0.8030114 -0.30825207 0.086131625 -2.1620014 -0.7635656 -1.3956043 -0.011466978 -2.940442 1.3923109 3.653632 -0.8369022 1.4656752 -0.8724915 -0.11502763 0.2136882 0.21242781 0.9278872 2.9083266 -2.3920655 -0.300461 -1.5334066 -1.9516313 -2.7340133 1.8441705 2.264709 2.5683088 0.14323571 -2.2278469 0.85636544 1.2815307 -0.47671717 0.07157361 0.7561704 1.0932559 3.882935 -0.7092142 -2.0294657 -0.76936203 0.22890908 1.5310898 -0.23650362 0.4788351 0.04836466 -0.52303314 -1.2851073 0.5927353 0.5152419 -2.324456 -2.4598138 -2.1057522 -0.5923413 0.82881176 -0.76884484 -1.4972277 0.8738033 1.64747 -0.87438613 -1.1781839 -4.235026 -1.6393034 0.34177157 -1.4371128 2.4953833 1.4393389 -0.9835001 3.8146381 2.4137425 -1.0965129 -2.2662737 0.110035375 3.0164542 -4.1700363 3.2273526 2.4197333 0.55813235 1.4931519 3.5137832 -0.7413212 -3.198256 1.2054895 3.810588 -0.1438257 -0.6308846 -1.0911088 3.261597 1.2976983 -2.5852208 1.3577996 0.46043572 1.886953 4.644787 -5.402067 -1.8072317 2.5990796 -4.444231 1.9981333 3.629994 -2.628603 -4.251912 1.05621 -1.2994395 -0.22935347 2.5120232 2.1577559 3.377881 -3.7342749 -2.3411965 0.5870716 -3.081996 -2.3340828 1.0590425 -1.6508636 5.022882 2.4486065 -0.63422203 0.051313072 0.2929799 0.17787096 3.1466541 0.79108083 0.5846175 -1.7244596 4.3435764 1.3399074 -4.0428395 -2.051921 4.0015607 -0.6046268 -3.0194356 -0.9492845 3.4669783 1.3614657 -3.1033487 1.299265 -0.50437 0.73606956 5.817293 1.4508832 0.3957657 -1.4343388 -2.1381803 -1.1843493 1.7973251 1.5469662 0.36921263 -0.9143169 -1.1548115 -3.5845158 1.6437361 2.1152909 -0.28284407 -0.7929233 0.8089499 -0.43899834 2.7687066 1.2087213 0.60997045 3.0493295 1.8226898 -0.6985074 2.859122 0.15032156 -2.8627458 -0.37581107 1.4980487 -1.7380698 0.71702754 -0.75312257 -2.9228292 0.1519238 -5.1386046 0.37471575 1.2190046 0.83441734 -1.1927335 -0.68988526 1.2007767 2.111998 -0.30137503 -1.9195784 -0.36914808 0.5855545 0.6683354 0.3767894 -0.092918575 0.13490927 0.5471784 -2.3953304 -1.4418178 0.22341609 0.5181526 -1.2972941 1.5771731 -0.1549198 -2.0027807 1.5999004 2.5269856 2.3140726 -0.17986539 -0.45830214 -1.4513457 -0.65591854 3.6056452 -1.4494753 -0.6954868 -3.595759 -0.07841496 -2.4087293 -2.1822197 0.9112169 -0.68062884 -0.37069282 0.252877 -0.4290773 1.3160386 0.8774111 -1.5034001 0.7744895 2.8145494 3.0870337 2.8423355 -0.40905386 -0.5372356 0.89008236 -1.816215 -1.0007008 -3.0176983 -1.2193322 -0.65133893 0.6113614 1.4892685 -0.68057406 2.337805 -0.1828899 1.8698595 -0.25516477 3.0881963 0.015972689 2.4831686 -0.7414318 0.48711452 -3.45796 0.7687609 0.925024 2.335472 1.7899425	4-(2-thienyl)butyric acid is a monocarboxylic acid that is butyric acid bearing a 2-thienyl group at position 4. It has a role as a hapten. It is a member of thiophenes and a monocarboxylic acid. It derives from a butyric acid.
135513034	-2.480791 2.1601503 -5.5389285 -6.4459953 -7.6541395 -7.2725644 -5.937711 3.774539 1.9721653 6.44873 10.266642 -10.107431 3.755823 15.067833 9.337168 -4.7717075 9.828249 -2.3294406 -19.347158 -2.9489522 0.3391784 -11.863669 -3.8043342 -8.050716 -0.6060586 -6.157864 1.6568682 17.200815 -4.3101645 -4.8144913 -1.9800427 -2.3564286 4.6783657 2.435371 6.9910398 6.8268175 0.1396658 4.055455 2.885186 -3.4392319 5.418285 -0.7623246 -0.35844684 -14.627786 -1.1306002 -0.17944741 5.232162 -2.509395 2.4089873 10.252316 9.766116 -5.124377 7.141131 11.867964 1.5573232 2.7380824 -8.642512 -6.5037766 -3.608951 -6.7300262 2.930877 -5.2247925 -2.1307974 8.163563 -6.1985297 1.9268508 5.8808947 2.68201 2.3944166 5.589279 6.493861 -0.94234216 -9.606311 0.9213206 -2.4969091 -3.9484093 -9.456719 11.967928 10.42425 3.5817494 -3.339314 -4.2297306 -2.6483319 4.865842 3.122746 -1.742507 0.5903504 -5.729176 10.275988 -3.889128 -2.3062365 -2.7864432 4.982256 -1.0899203 0.19341291 2.7604275 6.092457 1.5118442 -2.6347969 -2.9268153 2.2895625 -10.23505 -12.921262 -3.5993698 3.3699198 4.4497848 0.9893409 -3.4075606 3.4489703 -1.1569798 -6.1082063 0.76826847 -8.104869 -3.358836 4.8294864 -6.207157 -2.1017032 -0.06526846 6.419647 15.158686 7.2999 1.1905444 2.665039 -0.057002783 6.337446 -13.490024 9.642461 7.393548 -5.780713 7.23386 5.851856 1.1875682 -14.419336 4.2902784 16.993269 4.7062383 -1.7387123 1.5124538 16.227547 15.914323 -8.445205 -4.292636 -5.738237 9.633955 10.25139 -17.71716 -3.4089339 0.44123575 -12.799952 -0.48755497 0.9522162 -2.4479969 -24.030508 8.003906 1.0855227 -0.8104838 9.148061 9.1994505 7.476316 -9.959068 -9.127759 4.835567 -1.1938323 -9.884515 7.418511 -3.3565605 9.396331 9.474131 -8.260507 -4.1231165 2.6817946 12.352089 4.6353536 0.03877391 -4.9966474 -2.966563 10.582032 7.942089 -5.075676 1.2478573 1.8207562 -2.835205 -14.8747835 -5.42515 6.7924004 -2.4148674 -11.392945 6.3735833 0.708559 1.0201682 5.4672804 8.009017 3.6074264 -0.32447317 -2.491841 0.42218608 10.471435 -3.237616 -0.38804376 2.7919772 1.0578083 -7.303582 2.8538747 7.2003517 -2.877351 -0.41634405 4.2361283 -8.222058 5.480993 1.2214313 -6.3770514 8.484587 0.5334861 -7.2819285 6.35702 0.3034058 2.9032803 3.6333869 1.8224983 -1.7297262 1.2097229 -0.7725941 -6.753645 2.5634727 -9.551508 1.4144967 4.756976 -1.4552917 3.6683936 -3.9669607 5.0517898 7.803914 1.6063721 -6.5120816 -0.1788277 -0.13787821 -1.345375 -4.048395 -4.8075805 -9.637984 -0.45580617 -1.45992 -5.4775167 -1.904047 -0.94158643 0.18024968 3.3806896 1.3250469 -5.0178022 3.1188064 2.6196935 4.2118144 1.5436822 1.6979121 -1.7930034 -4.1561375 4.2935553 -6.8709154 2.820509 -6.508047 -2.3415806 -12.374254 -7.7760706 4.2900047 -8.144596 6.3154583 3.6611948 5.8399777 3.138457 2.807074 3.2285442 -5.4403844 0.58373386 16.48812 5.9453654 0.7746291 3.4322085 10.536646 4.348942 -2.8456044 -18.45031 2.8724687 -9.177163 4.193516 7.065018 -7.079533 -0.84025156 2.779844 13.405283 6.701092 5.9940195 3.4121752 11.174302 1.8716621 -0.7385629 -9.173355 5.017983 0.18026486 3.7055883 4.734881	Allanxanthone C is a member of the class of xanthones that is 3,6,8-trihydroxy-1H-xanthene-2,9-dione substituted by geminal prenyl groups at position 1 and a single prenyl group at position 7. It is isolated from the stem barks of Allanblackia monticola and exhibits antiplasmodial activity. It also shows weak cytotoxicity against human melanoma cells. It has a role as a metabolite, an antiplasmodial drug and an antineoplastic agent. It is a member of xanthones and a polyphenol.
3014095	-0.31382853 3.0767467 -1.2475499 -1.6511073 0.50500244 -4.1717467 -3.4858935 2.3060021 -2.000996 1.5616423 2.3356106 -2.2841015 -0.35261947 2.4158466 0.100681886 -1.7102426 0.75672346 -0.04014398 -3.2077422 2.3280396 -3.5819101 -1.9293647 -0.65656394 -3.9351058 0.62056124 -0.5498405 0.46876645 2.1118703 -0.14268112 -2.1826966 -1.2233505 -1.7416553 1.3460759 1.9372756 -0.5692158 2.1078422 3.142264 1.1011369 -0.38141298 0.8563135 -2.2349083 1.7633617 1.9113938 -2.0471196 -1.4755527 -1.3072492 3.0457442 -2.1952567 -1.4444432 0.6348938 4.3006616 1.0503527 1.9604548 2.1245775 -0.9782269 -0.5204964 -0.63048667 -4.096504 -2.1053112 0.50563794 0.6735208 0.29318628 -0.85426736 -0.62497014 -0.69502616 1.7970765 0.50446934 -0.68699014 -0.25857562 1.3775451 0.2015042 1.4352286 -0.37342194 -0.29503918 -2.364004 -1.2724347 -1.5426903 1.1747956 3.02371 2.179967 1.5547115 -3.1258342 0.042764753 -1.4412069 -0.23659419 -1.7213205 0.028756112 0.6431298 2.6868334 0.1281085 -2.1979954 -3.3292024 -0.20710097 0.72133195 -0.13904315 0.6034824 1.1177748 -1.0082585 -4.2332387 -0.081560075 -0.5968307 -2.3007975 -2.167412 -1.799486 0.72168136 1.2176386 -0.38970712 -1.8461221 0.12466903 1.1032732 -1.0961154 -1.8177359 -1.434142 -1.326417 2.9386268 -2.04104 2.5206254 0.8476298 0.29590976 1.9504366 1.4773973 -2.4952812 -2.592322 -1.0860364 2.5111396 -1.7313899 2.6691184 3.0985534 0.6453332 0.49910763 3.523899 0.8932351 -4.5144114 1.08778 3.0095038 2.245983 -0.7004539 -2.3226707 0.9766883 1.5668788 -0.21330589 0.18109313 0.29256654 1.9701928 4.233656 -3.65449 -0.45469305 1.130928 -2.0910733 1.285958 3.0506072 -2.7924316 -3.9775786 0.31684995 -0.26483935 -0.7722564 2.8429258 -0.1304774 0.015442476 -2.790652 -0.8114007 -0.74418026 -0.6520084 -1.2667063 1.7899964 -3.138542 5.1731086 0.45612204 -2.5437462 -0.56447434 -0.16881771 -1.7441933 4.1443787 0.1501864 2.5782588 -2.1893988 2.2464237 0.192417 -1.3834198 -0.19317749 5.359351 0.6678182 -2.683733 -0.7836495 1.9165059 -0.38474843 -4.501286 1.033304 -0.014634162 1.2410699 5.3398805 -0.7401602 -0.80473673 -1.0864643 -3.3177965 -1.6250458 2.3666735 0.3712387 -0.91469437 -0.26671764 -0.6530651 -3.9104447 0.090227745 2.1025991 0.20118533 0.9381777 0.8806548 -0.78132236 3.896732 2.2820559 -1.262575 3.1960866 1.3419291 0.8840692 3.9109876 0.6459754 -2.6868205 0.13577826 -0.96766984 -1.474903 2.0103495 -3.2803051 -4.6416507 -1.2702502 -3.7154927 0.21485533 2.7189956 -0.24090627 0.42916453 -1.2992232 1.1369896 5.2107306 0.29902798 -1.687972 -0.52070034 0.55683005 -0.9757265 0.5258032 0.88645107 -0.3985799 1.1085917 -1.7139264 -2.2050376 1.6581215 -0.32522377 -2.4034975 3.0354326 2.1365168 -2.91908 0.6549932 2.3295808 3.4755633 2.0879142 -0.39434373 -2.9988413 0.22577935 2.0131946 -1.8145988 1.0354781 -3.661449 -0.9835164 -0.7237793 -1.8202956 1.5974911 -3.8096282 -1.0075332 -1.2703085 0.49319643 0.68452567 0.98142624 1.4796067 0.37908083 1.9431584 4.2092133 5.1560225 -2.5604906 1.96839 2.2415974 -0.7014476 0.16651645 -3.4779425 -2.3928862 -1.889162 2.656512 0.9926575 -1.1546907 1.7582555 -1.2353061 0.90299666 -0.5071874 2.5337517 1.4291544 3.6045334 -1.3911276 0.8933537 -3.1206052 0.7506672 0.5946043 1.6253887 3.2600646	4-fluorobenzoate is a fluorobenzoate that is the conjugate base of 4-fluorobenzoic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a benzoate. It is a conjugate base of a 4-fluorobenzoic acid.
122391291	3.3404825 7.111557 1.5329677 -6.017385 -2.1845315 -6.90228 -4.246138 2.2475162 -7.338917 5.9691286 9.340398 -5.8994327 2.952889 2.139935 1.3432056 -3.9123378 2.731741 4.9656544 -10.301042 2.9332948 -3.8262832 -2.874142 -0.7496534 -9.211078 -4.5677643 6.8360405 2.7886205 11.493695 -4.933336 -5.614661 -1.4229352 -6.238076 -2.4615161 5.4279933 10.586562 6.3191137 -1.2653165 8.912769 -1.6958821 6.696979 -0.24541707 -7.7955704 -0.36695307 -1.0645257 -8.176924 1.8398966 -1.0085232 1.0063473 -2.8350434 3.693908 7.5639277 3.9467468 6.32302 5.4282484 3.1673765 -4.3756957 -0.6751201 0.22945899 0.45611072 -4.1278563 0.118766904 -8.390919 -1.4556134 9.446852 3.5224793 -0.7386211 1.7715628 0.39438254 4.892454 -8.315919 4.148852 0.35607204 -4.8205924 1.8840168 -1.9477724 1.7128863 -4.521567 6.26118 2.108398 2.2111156 -3.923028 -1.5564171 1.4700143 7.8661966 1.9399928 -0.82347405 -1.7486064 1.1069716 8.221472 -6.073978 1.8318744 3.6769116 6.229501 -1.772348 -1.8182168 0.14382294 -0.08982625 0.71984106 1.738719 3.068342 4.739775 0.6470251 -4.8541903 -1.9180244 -6.9390345 4.9226375 -1.4771279 -0.01489418 4.127948 7.616356 -6.1874647 1.1320475 -10.441033 -3.5370936 0.028875615 1.7239627 -5.1457405 4.1440544 5.0546513 8.339678 12.806329 0.5405729 -0.03607343 0.6205044 7.0653663 -16.481125 8.2886 11.258184 -3.7307253 6.9648933 9.015611 -6.936256 -3.4266872 1.5027065 6.262395 -3.900721 3.5178244 0.97998613 11.503869 2.0756218 -3.49523 0.74530995 3.1972885 5.6227164 8.600878 -13.007058 -3.453541 8.010981 -6.015394 -0.5631579 -0.08190587 -1.6798037 -8.879261 1.6417894 -2.875321 2.039279 1.2213871 8.563688 12.457395 -2.0947397 -9.530782 5.9165382 -1.5833714 -5.845268 6.9981 0.0369241 2.7525516 8.170536 -3.766428 5.437096 0.6195256 7.806036 -1.473726 2.645567 -1.4162922 1.0934024 11.722706 3.9292946 -6.1195126 -6.9949303 1.7598592 2.4979908 -5.8580527 0.110262044 6.2823715 2.547591 -4.851715 -0.8857937 4.521745 7.4934263 3.6286235 10.930355 0.5420971 -1.9648541 0.4905041 5.064274 5.60397 4.2242923 5.279555 0.7804371 -2.3243904 1.123399 2.842733 1.3455217 3.6877875 -4.818507 0.8845149 -3.7071748 2.9329963 -1.749438 -3.2278993 1.4073398 5.2665057 -8.857797 2.9325924 -2.957399 -1.8108057 -5.763835 5.5506945 -3.0591261 -2.3578281 6.7235126 -4.2786136 4.4291496 -14.760504 2.653713 -6.160312 0.38988382 -5.39768 5.2871265 3.6458602 1.8438042 -1.6345667 -5.1507564 3.4816046 -0.90336925 9.699496 -3.4407039 -6.7994404 -4.7755995 -1.5560149 -1.7205368 1.5186253 -3.371067 1.3708142 3.6567495 -1.3019915 -0.6110006 -4.0770454 8.3304205 7.942883 1.8845471 -1.9643875 2.3196294 3.650932 -4.114824 8.698652 -2.2281213 -7.4325185 -4.4698586 4.423588 -4.9410768 -2.5480585 -3.7153196 2.9488366 2.237403 5.585224 -3.5903146 7.2677784 -3.2157576 -5.280876 -1.7283999 1.6829298 3.557943 -0.32720676 10.852829 0.5013407 0.6734979 5.215877 -4.907095 -6.1390433 4.306519 -3.176919 0.5279923 7.9537687 5.6886916 0.2530462 -2.8932674 6.98658 5.5776253 6.0632615 2.426886 4.943134 -1.6385411 2.0985951 -2.4843743 2.1547937 1.1191424 3.0781574 1.9391583	(9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3. It derives from an alpha-linolenate. It is a conjugate base of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. It is an enantiomer of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoate.
25201878	-3.3976033 2.4353714 -2.3265364 -2.7736204 0.96904653 -14.204928 -7.0142035 5.59128 1.7693168 2.4270465 12.221333 -11.816228 -2.7543874 14.542769 10.3972 -5.37371 3.0954597 -1.6104507 -17.276686 8.317838 -9.500852 -8.196371 -0.7982725 -8.126446 1.0524423 -2.4140716 -0.99889565 9.293334 -8.383819 -1.937544 -3.9138508 -2.5136993 3.8555334 6.1599746 1.1917742 6.3554544 -1.6131318 5.204289 0.2011416 -3.5048678 -0.44096404 1.1886816 -0.30072972 -4.474533 1.4407225 -1.6260517 12.158768 -6.8213243 -0.999521 10.277206 8.307066 0.8144634 6.667727 8.549491 -2.722435 3.8685625 -10.283319 -4.5271626 -5.739413 -2.425803 -1.5956088 -2.3117647 -4.5631733 -1.61442 -4.1923313 0.84911704 3.0395248 3.1104114 0.22675556 4.8277965 5.9989343 -4.1203046 -0.14469773 0.20479667 -6.121811 -7.4101486 -11.783941 15.598592 13.07568 11.91063 2.4236856 -7.966731 -1.2869053 -0.16796795 0.68330824 -1.1725641 -4.3881235 1.3179241 12.688076 -3.315865 -1.8208456 -6.9491463 -4.6297364 0.3008898 1.218309 1.4693621 8.939738 -3.100144 -6.229018 3.8445423 -4.2210984 -6.9809256 -11.336673 -0.8045639 5.349171 1.2207779 -0.7888568 -8.173596 4.80813 -1.2993264 -12.47325 -0.2399404 -1.1898639 -1.7798995 10.292437 -2.2454252 1.7183174 -2.0124416 2.4307952 13.834894 9.841849 -0.73608917 -9.238824 -8.479509 10.807031 -8.183585 8.983882 4.730807 -4.3637114 2.4726806 4.5432405 -0.68509185 -7.3845844 2.9373317 11.0973835 6.702946 3.7985497 -8.048979 4.400531 10.177691 -6.555707 -2.4457912 -4.092869 4.9731426 16.444199 -5.49448 -2.560608 3.6480126 -4.318419 -1.2983991 11.81681 -5.402427 -11.775455 -1.832384 -3.3065434 4.167298 7.3664064 -0.3692254 0.33234742 -6.481343 -3.2905688 1.2114252 -4.984616 -0.07520451 12.270589 -6.298927 11.843704 3.6083796 -5.27772 -4.756626 4.8335805 4.125722 9.342725 -4.5244055 0.9268838 -0.06746343 9.050517 4.973464 -2.5021281 2.0133796 3.6805441 3.7788064 -11.071999 -3.5461946 2.9870121 -0.3185361 -5.6360188 5.8205643 1.430931 2.3290586 8.140331 2.622764 2.9660192 4.2616143 -9.538442 -4.553127 6.5615597 -1.7423077 -4.1889277 -4.030505 -2.2331207 -14.447636 6.2668056 7.068576 0.5865813 2.0860746 -2.2992291 -1.575054 6.2652397 6.636709 -6.86708 6.007963 -2.030227 1.1591128 5.9166055 0.5785851 -0.7436079 2.7267773 -4.1964293 -4.015171 -1.2911423 -9.221824 -9.480544 -1.3457962 -5.700896 -5.097624 10.936226 -1.6455778 4.4304175 -5.3392496 3.1807935 14.510895 4.331963 -0.6086831 -4.2609134 -2.1117592 0.15487546 1.007247 -2.5983448 -3.2040765 2.76162 -8.797772 -5.5534687 -1.139297 2.1325727 -0.8559339 9.492955 -1.9525756 -4.1093416 1.0075716 -0.58720165 7.863209 6.7066145 0.12718491 -8.589605 -1.8692081 3.2232003 -8.773716 3.5539858 -8.572865 1.7067559 -7.393302 -2.114714 6.59621 -8.342101 -2.810359 -2.4531476 3.790081 0.2804616 8.899043 6.016257 -4.616342 0.5957713 18.185318 16.028822 -1.4707944 7.5415034 3.3176517 5.751639 -3.8101125 -12.425049 -9.59089 -9.068648 9.887377 12.191816 -9.753596 7.5060143 -0.86619085 12.235716 3.8955905 6.7107496 -0.7055947 10.781042 -3.7141747 3.6159139 -5.342475 0.564506 -1.6236622 6.3597813 5.3457847	Quercetin 3,3'-bissulfate(3-) is a flavonoid oxoanion arising from deprotonation of the sulfo and 7-hydroxy groups of quercetin 3,3'-bissulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,3'-bissulfate.
44237573	-2.290587 3.3244357 -0.22480318 -3.4128442 1.1027715 -8.024771 -8.796047 3.5723577 -2.5256228 2.572193 8.604495 -10.633393 0.48878324 10.934251 6.039998 -2.6651912 5.000271 2.5515969 -12.761804 5.073785 -4.3250465 -5.531549 -0.62117773 -7.4703736 -0.8301729 1.0686841 -3.503682 11.569406 -4.1783137 -4.5749474 2.0752347 -4.3519692 4.0875177 5.2475667 1.730689 5.440515 -0.5259925 6.733679 0.16345361 -1.1187884 -3.6901011 1.34375 0.41162956 -7.115623 0.9160302 -5.5445166 8.7367935 -5.020614 1.73786 7.438903 7.908771 -1.3898956 5.8571067 5.511586 0.4969079 0.33117092 -5.709418 -4.3338313 -4.1904063 -1.4563817 -2.7379327 -6.525497 -3.620796 7.0972953 2.6024516 -0.6131033 2.0951347 -0.3276992 2.87314 2.8616517 2.3788233 -2.3267262 -1.6860174 2.485637 -3.0651886 -1.504559 -8.422414 14.406423 7.8091764 6.1409645 -1.2186553 -4.170527 2.28727 1.584341 1.8684812 -1.0588437 0.697281 -2.8762088 15.062959 -5.692732 -2.0695784 -4.013191 0.1267196 -2.2537184 0.8353376 0.61753917 2.4086118 -0.1133117 -0.86626786 1.3550609 0.35333475 -6.6248016 -7.237429 -4.563385 1.5385851 4.635441 1.7362592 -6.8219213 4.0336685 4.8446536 -5.2338843 -0.19134745 -6.4296403 -0.32195774 8.573472 -3.304681 -0.15721788 0.4364746 5.1842194 8.436598 7.1248994 0.66990036 -4.5786257 -1.2752357 9.2918005 -13.355193 7.989347 10.0898485 -3.0802855 4.124069 5.668932 0.38103428 -9.1824875 3.631023 12.561906 6.735802 -0.89239585 -2.4698458 6.807418 8.455894 -4.586397 -0.96920824 -1.910917 5.5080504 11.074371 -10.744865 -1.6926978 2.4407122 -9.984887 1.6718755 7.7660213 -2.5577807 -13.733296 2.4263933 -4.5406013 3.5086446 7.4083385 2.6094124 5.4816046 -8.55685 -7.6490645 0.34953758 -3.1476882 -6.3216567 11.74118 -3.3927867 10.807412 7.102585 -4.3279843 -1.7022547 3.274918 5.850359 5.4187646 -1.0706055 0.6884682 -1.7487437 8.57914 4.0216913 -7.7096186 -1.1963999 4.3725433 -0.43977347 -9.567238 -2.6952243 6.062547 1.5484741 -6.292273 4.494633 1.6866422 3.7208085 6.070149 0.07999557 -0.2238028 1.0487087 -5.0478883 -2.9538136 4.80823 1.2509042 0.11661416 -0.63680893 -0.46394643 -6.681778 2.4037032 4.9558644 -0.26540452 -0.9338659 -1.5913045 -0.7078316 3.6162837 4.213271 -3.646426 4.253347 3.5301957 -4.913637 5.075524 3.3007085 -2.168719 3.5006604 -0.80265164 -2.141403 3.7337666 -6.767143 -10.150914 -2.2981193 -10.302284 -0.49785274 6.245665 -3.0260034 0.6157216 -4.333453 4.4399304 8.94203 3.0333607 -5.271161 -2.0522788 1.833476 1.6616654 2.720495 -2.5801704 -1.7541903 1.5917234 -7.7887335 -5.8819194 -0.0548262 1.9625821 -2.8698995 6.542375 0.084507145 -7.1223135 1.764402 3.6138685 6.7027125 7.157832 0.48805624 -4.7864513 -1.1861466 5.8177185 -5.9510183 -1.5129884 -10.550192 0.4738547 -6.7744913 -4.843149 3.5686078 -5.91428 0.33840132 -4.3754606 -0.5348122 2.1846073 4.9968567 1.0631671 -5.8115425 2.7147255 9.621578 12.988347 -1.7080407 1.8818214 4.127752 2.117805 -0.7066943 -11.918686 -6.1498075 -6.9895973 8.630969 8.474382 -2.8482003 4.481841 -3.3188076 9.385947 1.4232626 3.767416 2.3203526 9.677587 -3.8267918 5.6985407 -7.104473 0.6104855 -2.7360256 1.9173645 7.798149	Egonolbutanoate is a butanoate ester of egonol isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles, a fatty acid ester and a butyrate ester. It derives from an egonol. It derives from a hydride of a 1-benzofuran.
65651	-3.630615 8.862585 -5.8568225 -5.048407 5.700034 -8.917441 -15.26008 1.8909043 -4.8285336 1.129323 10.297971 -6.7864466 -1.1561971 9.463367 0.46419406 -0.05977519 7.842809 -2.6182847 -18.099405 10.858318 -14.401946 -3.6765227 3.3334558 -10.76289 -3.1381383 -1.86284 2.4912457 8.370665 1.8631594 -3.5610652 -2.6058416 0.29494128 8.562938 10.543055 -3.180071 8.76264 12.799819 3.4915864 0.23692937 -1.2964565 -7.4746046 1.0072726 0.49891648 -8.303887 -5.7011576 -7.2948804 11.360606 -10.340233 -0.12363171 3.9586515 10.09521 6.918577 9.620298 3.7486534 -1.2409567 3.9968474 -1.8141164 -7.7504463 -8.854629 -3.6897366 3.8361437 1.9558911 1.5147887 1.9819862 -2.4968026 4.790328 4.3651023 2.3942046 1.2504277 6.759051 -0.5248436 7.6194043 -2.860711 0.09540212 -7.9807787 -1.7815152 -2.3648942 6.359773 16.40299 8.31635 6.620385 -6.1153727 -1.1027194 -0.37018907 2.537725 -5.8077607 0.057863265 1.0899955 15.580721 -0.12866706 -9.993145 -14.098799 0.21103567 4.29374 1.3266963 3.8509052 4.412146 -1.2045019 -11.094951 4.8913608 4.322189 -5.317329 -5.5839543 -4.710516 -0.13834685 4.1974683 -0.10972379 -0.67459494 0.6562398 5.75975 -7.1941614 -5.429682 -3.3703241 -4.1839375 2.564972 -8.378567 0.17972289 6.1087375 -0.85654044 6.683395 8.025341 -11.288663 -9.416388 -3.8947809 8.072375 -7.1501117 14.124005 9.05123 -0.36220658 4.202987 9.751319 -3.3095431 -18.169926 11.246934 13.538482 8.288154 -3.2583997 -9.517427 4.4322224 6.962529 -0.67861634 -0.19547011 2.4816234 7.9511514 13.256456 -19.460714 -6.4122076 6.9289126 -12.291633 2.6605163 9.013937 -8.866625 -10.6595955 6.1015854 -1.4754947 -3.735035 10.660053 2.8138063 -1.4664302 -9.890447 -0.71974266 -3.5289817 -7.7715497 -2.4139655 2.498979 -9.367643 18.894444 2.7699435 -6.305405 -6.345349 -5.145867 -3.7082686 16.79687 -3.5288215 11.569301 -10.640962 9.214319 -2.0953965 -7.174709 2.3656714 14.688877 1.8562248 -4.1447167 -3.3889952 12.152827 1.4773043 -13.914505 5.3583183 1.15133 3.0446055 19.046196 -1.0778408 -0.8548554 -8.899302 -6.289914 -6.4138765 4.2890306 -4.4298935 -3.3668509 1.2220883 4.777003 -9.772959 3.8097603 3.3374143 -3.4122498 4.21864 -4.368901 -2.7075398 10.770686 4.864019 -6.655767 12.061149 5.177825 7.0662813 13.141223 5.358343 -8.094438 5.34678 -8.827731 -1.2543583 9.497744 -12.5675125 -14.4520645 -6.8428273 -9.219405 -0.26359987 9.133638 -5.7285576 5.1508703 -3.7691271 5.017368 19.870811 2.8616796 -5.707677 -2.4878533 6.321451 -2.8083098 4.959504 2.210572 2.0171952 2.9325585 -6.0921144 -4.130172 7.76564 -0.7569859 -2.3185477 10.876537 4.3637214 -11.056948 1.7735304 3.7140462 12.749904 13.102767 -3.2894752 -15.869947 -0.3529419 7.390637 -8.335104 6.24774 -9.022456 -4.0609274 -0.96438503 -5.020559 5.6213408 -11.677285 -4.39071 -1.9416001 2.5379715 2.1931548 4.150255 7.2647743 -3.0393589 6.8385453 12.186436 21.303108 -12.162232 3.1795435 7.155882 -1.5922573 -0.66763175 -16.201998 -6.459459 -10.508558 10.990475 5.580271 -1.502866 3.2846794 -7.5186343 2.2391038 -3.2016678 7.2218294 3.9030323 9.535828 -7.173105 5.5851064 -10.437772 2.1482859 10.289474 1.5849146 6.4792256	Fluazuron is an N-acylurea that is urea in which one of the hydrogens has been replaced by a 3,6-difluorobenzoyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl group. It is used to control ticks in cattle. It has a role as a mite growth regulator and an acaricide. It is an organofluorine acaricide, an organochlorine acaricide, a member of monochlorobenzenes, a N-acylurea, a chloropyridine, an aromatic ether and a member of phenylureas.
58636974	1.9552927 6.4954195 -1.7817177 -2.2520466 -6.7361546 -5.4029346 -5.8503428 -2.0133374 5.0094395 5.445083 5.199719 -4.2530017 -2.9571288 10.890608 2.7283227 -1.2006481 10.22053 -2.2617328 -13.889459 4.3360987 -2.8358586 -12.937332 -10.290785 1.7783985 -9.1914015 0.8143111 -0.56908655 12.506517 1.2803532 -6.511541 3.147923 -2.7776692 -0.5812036 6.469969 12.033804 0.27015892 -0.82712567 4.6644135 -4.6398497 -2.4455357 -5.7884483 2.5432363 9.418678 -4.629806 -1.6113893 -5.7928114 1.9976815 -0.8510835 -2.258546 5.002466 7.30583 -5.159508 6.3706303 0.57267183 3.0910928 8.232773 -3.4951835 6.0845876 -1.3201711 -1.3137493 7.188115 -8.094471 -3.4920568 13.649935 -3.1251717 -2.3318026 5.9385424 5.7807918 1.55141 -3.1926093 -5.4483547 1.6805323 -6.9910398 -0.6708999 4.877771 -1.6091955 -3.5668015 13.554673 4.7976522 6.649785 -2.5709515 -0.61866426 1.6170462 7.4049826 0.60685694 -6.4184904 5.731043 -4.3085155 13.614563 -4.5408263 2.091685 -1.9049723 -3.981673 -0.82573175 -4.681281 5.6748204 2.0354657 4.718302 -3.6992753 -2.8249428 3.0122159 -9.159036 -8.969361 -0.7344115 10.149271 4.740158 -2.3741953 -4.214658 -3.393798 4.712235 -5.4928246 2.5431178 3.617142 -1.8326786 10.990329 -4.278367 -3.7383487 -1.5681973 5.978824 8.051722 1.4466052 2.7721531 -6.1693892 -0.29805467 7.06307 -13.076579 9.757812 5.100261 -4.2901983 7.8135552 1.1510669 3.353989 -10.615102 5.1003213 14.282745 3.1875405 4.101412 1.3608099 9.142561 8.470162 -3.5542 -1.2217646 -1.2403619 3.077421 2.8213906 -5.8681235 -6.940238 5.0352645 -6.6896944 -3.868062 -1.4739798 -1.0188899 -10.574955 4.70806 3.5460281 -2.207517 7.313192 4.3773737 4.6286016 -5.2282124 -4.5826344 1.2408056 -4.6460857 -4.8929057 -6.771819 -0.33675227 14.514493 3.842013 -7.933688 -4.133576 0.94846344 5.5307193 2.4158888 -0.8535645 -5.2613344 -2.7578666 1.912046 7.548903 -1.6943022 2.983377 -6.186979 1.7656747 -9.615979 -0.1389386 2.6945615 1.4887894 -4.702269 4.7679033 3.098113 1.0040455 5.862632 4.1421795 2.0674372 -2.5523212 4.645829 -0.33905932 9.6149645 -0.6705562 3.059782 4.303748 2.720689 0.36168188 3.0896447 10.593519 3.8965828 2.6802948 5.522239 -2.887717 3.0969405 4.986175 3.5062366 -1.6255763 -5.357023 -7.6637254 1.2226276 2.4749033 1.0281892 1.2853688 0.3229127 3.1067886 3.7435756 -9.64869 -2.4546027 1.8818254 -2.2942238 -7.80691 -0.88582194 0.7520457 3.395004 3.4262068 2.8939176 0.5340491 6.0566287 0.9024677 1.9866855 0.008048415 2.1257854 3.0909626 -4.170006 -8.002446 -4.1826134 -2.448866 -9.1585655 2.7024508 -0.8031363 -3.6320555 -0.30795142 1.722537 -5.0863853 -7.039415 4.1356606 1.3638594 -1.7430301 3.7811737 0.7753427 6.1088734 2.2630937 -2.4840617 0.23806287 2.106421 -6.6693306 -0.022067733 -1.1555243 3.2667713 -3.3541603 -4.687502 1.2679367 -1.0352714 3.7559338 -0.5333534 1.6620888 -3.4669094 -4.2292895 8.163846 10.916884 0.77878946 0.31586754 3.9105124 -3.7689393 -2.942729 -11.2126875 -2.8918743 -2.081028 6.7352066 3.9614854 -7.7059064 -13.409643 -0.34195372 9.952163 4.28292 3.74508 -3.1039839 16.684889 0.25304586 -3.7591088 -14.5967045 2.7499948 -3.478413 3.068219 6.4038157	Triptriolide is an abietane diterpenoid with formula C20H26O7, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and an anti-inflammatory agent. It is a gamma-lactone, a triol, an epoxide and an abietane diterpenoid.
90657736	4.3572435 7.4531755 1.5409328 -6.105434 -2.190651 -5.489892 -5.2351274 3.0224452 -8.072619 5.9719353 8.929905 -5.809512 3.305028 1.589186 0.8988339 -4.736476 3.0303612 4.6071053 -10.782727 2.6038394 -3.968886 -3.9548247 -0.9540904 -8.790933 -5.175701 5.7381234 4.0305114 9.7887 -4.543542 -6.105339 -0.7925564 -5.2850275 -2.8777153 4.964952 10.719384 5.929506 -0.87006056 7.491504 -0.98123264 5.7798686 0.19009937 -6.5020823 -0.21867788 -0.25445843 -7.367921 2.7980673 -1.0911224 1.4729023 -2.4910498 2.7758267 7.2663565 4.4781175 5.446423 5.298724 2.0667267 -4.2306566 -0.9249785 0.21373945 0.748995 -3.9197812 0.42402238 -7.4887824 -0.85461766 8.492139 3.370406 0.21863642 2.3243885 -0.58233535 4.1598835 -6.858692 4.2271676 -0.4691556 -4.967669 1.0396805 -2.177499 1.7865672 -3.59055 5.5762615 2.4030244 2.2574947 -3.8837214 -0.3048886 1.4488343 7.5992947 1.6746366 -1.1925151 -1.4685602 0.20290014 8.465509 -5.035356 2.6443224 3.6619859 5.8473864 -1.7342849 -1.6340168 1.4076391 -0.48711747 0.74612886 0.6040454 3.4800956 4.7192364 0.4822594 -5.1789584 -1.904966 -6.02963 4.7896595 -1.3819124 1.325194 3.5916073 5.6321707 -4.664812 0.9137681 -9.524034 -3.8739738 -0.09425382 0.55753046 -4.8305717 5.1039624 5.0514936 8.204954 10.97159 0.039544575 0.5232775 1.2923665 6.10472 -14.071406 7.4750166 10.422253 -2.8740025 6.4047856 8.986215 -5.4663186 -3.8626232 1.8507814 6.439366 -4.3598285 3.1548822 0.36842027 11.271042 1.6849353 -2.6503923 0.7450044 2.241909 5.4986196 7.9658785 -12.698266 -3.07625 7.2854977 -5.968995 -1.1066945 -0.9464721 -1.9080013 -8.877173 2.581284 -1.1571126 -0.06657172 0.9774332 8.068972 11.450038 -1.5227656 -9.287736 5.999948 -0.8980521 -5.4603214 7.501407 0.017392032 2.7179327 8.264405 -2.828921 5.0171585 -0.22471663 8.179078 -1.0860239 2.332001 -2.0163383 1.6065829 10.483612 3.6691194 -5.325131 -6.794443 2.3832765 2.1950724 -6.1138043 -0.066445746 5.498367 2.5548778 -4.4753633 -0.7496959 3.5819457 6.962005 2.8526154 10.5453415 0.040826626 -2.3434694 1.8096911 4.579563 4.9354815 3.4291327 4.952134 1.343081 -0.6999204 1.2850763 1.8899876 0.7051565 2.259006 -4.8686857 1.1899047 -3.8827481 3.634571 -1.6675293 -1.9273945 1.7668631 6.0369267 -7.050375 3.3653789 -2.9939868 -1.5974289 -5.320571 5.310885 -2.822155 -2.023012 6.4271564 -4.2520857 3.906314 -13.573022 2.7897208 -5.661131 -0.10547114 -4.5673094 5.4186964 2.4105732 1.7380522 -0.8370994 -4.059636 3.4360623 -1.663215 7.056873 -3.3498707 -5.0520887 -5.257315 -2.3575292 -2.1317456 1.7885466 -4.2362447 1.8305535 4.4115124 -1.9775298 -0.11863623 -4.015755 7.852147 7.1189866 1.5366724 -0.55791 2.7304325 2.1596966 -4.552252 8.18037 -2.16906 -7.30072 -4.923493 4.302922 -5.0107174 -2.8579392 -3.8245049 2.101066 2.974137 5.7700453 -3.338073 7.3266187 -2.4787765 -4.258617 -2.2164226 1.159106 2.4068224 -0.006587578 9.71453 -0.15438795 1.0804565 5.364428 -4.3053885 -6.5245185 4.3755784 -3.2173543 1.1636083 7.19909 4.972891 0.5758176 -1.7494966 6.508275 6.011241 6.4368243 2.5578597 4.077924 -1.6386127 1.6005371 -2.21923 1.5972065 1.8792479 3.248467 2.17133	13(S)-HOTrE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 13S-HOTrE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 13(S)-HOTrE.
86583500	35.91885 240.27235 4.5431232 2.9295492 85.958275 -325.36288 -76.034744 154.06314 178.01239 92.1012 106.213326 -195.20491 -77.37328 237.50085 76.20443 -46.024796 73.27529 -31.069006 -407.17596 173.72731 -167.10794 -151.75723 -239.33441 -80.02873 -167.4125 10.10142 -50.095142 146.96402 -7.0942926 -151.27872 37.0879 40.80493 61.567635 102.33841 251.56984 0.8162651 27.915033 141.11183 44.542995 -99.6117 -122.03997 77.85811 -59.40496 -65.518005 -150.04105 -15.685079 55.45724 28.940805 17.3154 123.5831 189.48677 -58.684784 106.581825 101.54105 164.08296 -68.144424 -41.108677 -48.864353 -137.37392 -103.44623 32.61145 -78.002174 80.374405 106.47763 -111.3593 1.2355924 34.6855 63.92219 41.99461 13.43361 19.840885 37.656483 -189.87628 69.254295 -20.85686 25.27185 -209.4668 185.14026 56.314014 91.51486 -60.400517 -121.7088 26.057116 81.15037 -24.7565 0.47960663 177.92305 71.62781 134.10634 -148.54892 -52.27406 -73.98786 58.83856 -5.5198803 -79.94188 -26.358145 134.5583 -37.60825 18.723282 -28.87844 59.929764 36.905327 -202.82957 -0.58372885 103.20681 -21.55206 102.251465 -23.244366 45.20911 173.45903 -143.8065 -14.057937 -57.211803 -52.73218 243.28375 -65.29923 -12.738994 10.409483 218.5332 130.32965 191.94153 -25.508022 -326.0953 -19.031048 165.8688 -214.03333 344.02734 132.0198 -62.677044 193.21507 71.88265 55.33258 -208.4386 226.44495 375.27505 48.689228 121.527725 -17.629696 221.63284 237.82474 23.87028 -62.94157 67.944595 132.92378 321.98126 -98.83144 -76.678894 308.29504 -253.74078 27.836155 225.63518 14.603558 -317.03348 -9.475119 -64.451096 84.44119 267.74695 188.21107 222.22934 -132.06654 -119.04643 -25.38528 -286.31546 -60.20448 72.27083 -163.20369 441.77066 108.09372 -117.92393 -47.526413 93.017525 26.286644 197.0195 -116.57406 40.524956 -45.947754 167.38394 26.405312 85.75465 81.327095 -60.525154 4.913807 -47.804237 -83.70495 167.74545 -59.454266 2.0517645 -79.023575 11.986522 -111.68435 217.64568 24.266161 23.928083 -10.376932 -70.4222 90.05705 -25.559834 -98.051636 -57.88018 -20.939896 -9.288652 -120.732445 115.860504 177.53154 110.33798 77.274155 24.26868 -117.09182 118.1398 145.42743 58.87603 57.557343 -38.312424 132.82097 -26.889599 163.75575 37.8407 113.23766 55.909733 -81.523186 -46.681774 -289.6546 -81.00433 48.316513 -123.67849 -160.56418 -74.966385 -87.24887 88.24319 -83.13924 -4.256944 126.25963 5.8833294 12.838504 -59.816593 14.464144 189.41115 -16.311728 -57.965797 -71.75294 33.158306 -113.82107 -89.01601 -22.501612 111.87989 -27.156286 30.639414 -106.97339 -19.438269 -54.896618 110.094696 98.0934 63.75994 19.22331 25.595707 169.36331 -36.792686 -273.1924 -91.39312 -24.68878 -94.34674 -58.778057 -26.833088 52.180706 21.081594 -69.83859 42.343266 52.624744 19.53156 10.776928 29.501629 94.19516 96.40488 -69.67855 279.07452 87.17479 56.540565 -143.35445 5.025417 65.05831 69.393616 -134.56583 -50.97439 12.6697035 85.95291 -181.8176 -25.514399 -127.44904 76.41667 -76.427505 47.576256 -69.3995 204.65857 -83.743164 43.802273 -146.67671 -72.484474 22.291212 6.488534 60.687206	5'-AGGCAAUAAAACACGACCWUAAUG-3' RNA fragment is an RNA fragment comprised of four guanosine, eleven adenosine, two uridine and five cytidine residues connected by 3'->5' phosphodiester linkages in the sequence A-G-G-C-A-A-U-A-A-A-A-C-A-C-G-A-C-C-W-U-A-A-U-G.
54675848	2.7058985 3.066314 2.716237 -3.5977166 -4.6842794 -7.849688 -1.3943846 2.534983 -2.8874733 4.6225367 4.419393 -2.720772 2.6600018 -2.638177 -0.29365215 -4.3951616 1.7831887 -0.12814173 -4.276316 2.570306 -3.3912237 -5.8808303 -2.6204731 -7.113353 -3.2048826 2.1005993 4.4229426 6.4487906 -2.5629306 -6.1903324 -5.1687365 -3.7249718 0.86079806 3.1946971 4.2632155 3.5136914 0.49808043 3.707636 1.7295929 8.439938 -2.7871027 -0.62376547 1.6590326 -0.068624094 -2.4516692 3.466315 0.14257157 -0.97104865 -3.2609725 -1.4260836 6.9815826 0.86250055 2.4492688 4.6658177 3.668668 1.2917992 0.67361474 -1.1881208 -0.19568822 -0.8042672 2.9036372 -2.1986718 -1.3919227 1.8297933 -2.6987116 2.99213 2.7352247 0.5389401 3.5528708 -2.554587 5.6954803 3.787419 -7.2253585 -2.5211346 -4.9341745 -2.986081 -5.6582985 -0.3153583 0.39941785 2.2227533 -2.7259164 -5.3036633 -1.7948604 2.1338916 2.4062614 -1.8972373 -4.137438 3.542648 -0.82873905 1.1654584 -0.50872236 1.6487103 1.0395406 3.700436 -2.626614 0.9092498 2.1577396 -3.2170596 -3.4945774 -0.84211475 4.062544 -2.6222792 -3.4108078 -3.6706138 -3.6608288 -0.84012425 -2.4539132 -1.7442313 1.3647112 3.5144882 -0.025647908 0.31147426 -5.20412 -1.3427167 1.5835732 -0.3656554 1.4451661 1.5814031 2.3537295 3.624182 4.7984047 -3.5237854 0.6773343 -2.3855407 0.44869083 -4.14075 4.862969 4.978843 -0.8403915 1.7879164 2.5800097 -1.2558141 -5.6621614 2.8646934 4.0473123 1.9160914 -0.1414722 -2.0115142 9.645554 1.6001412 -0.25089774 -0.09088346 -0.6010398 5.4003415 6.2001286 -8.764867 -1.5549042 3.2050383 1.0096164 0.789817 -1.0579271 -0.09258557 -4.3750606 -0.9885409 2.6023784 0.50163156 4.3494635 2.3827312 4.694832 -0.7804886 -7.7962093 3.3393822 0.80688363 -3.62022 0.8139331 -5.3274326 4.9148693 4.5802197 -4.306041 1.5153683 -0.49103022 3.2814412 1.7750673 1.725551 0.38438594 -0.40155116 5.1138997 4.467274 1.1892501 -4.054074 5.217302 -1.7839749 -5.5208855 0.33306956 0.34701014 -0.8729293 -6.536138 1.6710435 0.72248805 1.6646926 5.8080144 5.823097 2.8510242 -0.3922067 -3.481294 2.9636846 5.854139 0.34543818 1.4444628 -1.5075842 -5.2549295 -0.1653946 1.2817345 4.9721613 -2.3505569 -2.5198724 4.2994432 -0.3624587 3.9532106 2.3269956 -0.6008987 1.0645885 1.2652352 -1.5994835 6.249832 -2.1153908 -4.0572615 -4.730892 4.1040516 1.8611361 1.029592 4.0441737 -5.1620817 3.4891663 -6.680522 0.9949911 0.12511018 2.8498354 -2.0548239 1.0138245 0.4745155 3.3291802 -3.0416315 -2.1141286 1.5951807 -1.4170458 2.7926946 -3.6962 -3.3037727 -1.794263 2.802471 0.6541581 -2.6643786 -1.8672807 1.8527999 -2.440143 -0.71639174 2.442764 -3.076619 0.46422037 5.392294 2.3466222 -1.9541191 1.5244327 -1.0621667 -0.26885945 4.3740926 -1.8969095 0.63552636 -3.3431547 1.5263788 -5.6812787 -0.016652346 -2.3974917 -1.9781054 2.5049307 2.4756348 0.93634313 3.127943 -3.3027282 -2.7631493 2.4198925 6.289131 6.4313974 0.67261374 1.0890387 0.7433258 -0.22753462 -3.3208213 -0.86745495 -4.017067 3.279063 -0.7167424 -3.7793865 1.0700958 -0.57799 1.4232689 -0.37278503 1.2402357 0.78193736 9.221929 0.69431967 1.4397122 -1.4049159 -0.8222441 -3.0860012 -0.24236512 1.3004961 7.055549 2.5674484	(2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) is a 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) that is the conjugate base of (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid It is a conjugate base of a (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid.
439195	0.08483724 2.2092807 0.31271407 -0.21268024 -0.8136679 -6.355036 -0.24614787 -0.7635805 4.4838657 2.0371795 -0.5436051 -1.8612828 -3.2842047 3.488287 1.2056108 1.4634866 2.7137194 -2.7077188 -8.044678 3.5752642 -1.8372511 -5.6419387 -3.93194 -1.5848026 -3.4788756 0.79540944 0.3639514 2.91181 1.2779008 -1.1020999 1.8916733 -0.46153748 1.861529 3.34698 6.272942 -0.2920007 -1.6515309 2.470061 -0.40401754 -0.27848223 -5.267108 1.1041634 0.32709205 1.0263138 -0.5982382 -0.08596927 0.8948943 1.6742369 -1.5823145 7.1469536 2.4325998 -1.6790656 3.233627 -0.08109993 4.1700788 1.0101333 -1.320026 4.216552 -0.94399285 -0.33264577 2.0365584 -3.36172 0.25089553 2.7126803 -1.8083 -1.3027667 1.5755682 2.1817036 -0.74135137 -3.7208197 0.19491333 1.4386336 -2.5217962 1.2791616 1.391084 -2.5386765 -5.143535 4.3752713 0.8287207 0.078846805 -2.805503 -3.1818156 -1.3652469 0.8509548 0.84978914 -1.2093425 2.9956617 -0.09345898 2.9506817 -1.4632292 0.11210513 -1.2702962 -0.470465 0.48119217 -1.3645492 -0.7261733 2.6265862 0.4751045 -0.3224308 -1.9557134 2.980318 -0.80555105 -4.6346307 -0.7591699 5.3593984 1.4277099 -0.96124524 1.165965 0.47101435 1.0951931 -2.7554793 1.5578902 2.3106904 -0.59637046 6.122641 -3.972962 -1.6761818 2.1437201 4.119477 2.3046832 2.7901404 0.66583705 -3.8736968 -2.2803178 1.933461 -6.0160594 4.0901365 3.3911927 -5.2954335 2.4107428 -1.2373135 1.9535332 -4.355757 3.7411842 7.1157784 1.4758985 2.6713068 -1.3270556 4.6739583 4.7145333 -1.6402494 0.47601336 1.579856 1.0643116 5.693131 -1.3508835 -3.0207057 4.8378167 -4.0917654 0.39675575 2.7817104 1.1916094 -2.7737784 0.96403676 0.20460272 1.8415332 6.7738233 2.570547 5.7819624 -2.1775103 -6.011114 0.0740411 -2.4421246 -0.46370584 0.6592747 -0.77963746 9.121734 2.4318058 -3.296644 -1.21898 2.827953 4.013261 2.692039 -0.8260505 -0.93432367 0.8338028 3.508016 3.6084719 -1.4061054 0.9514193 -3.8961992 0.115155086 -4.507504 0.0787172 0.5179364 -1.045215 2.7977192 -3.657103 0.70958567 -0.75610167 2.6005943 1.7383605 1.2566293 1.9126352 0.048875928 3.2592278 1.0326369 1.0186899 0.8799739 0.1862894 0.7039536 0.40434763 1.9726897 4.1434255 2.0526428 0.12244327 -0.15307274 -0.11626638 0.35478795 2.5799496 1.4205265 -0.5493275 -2.8644161 -0.73030806 -1.7467986 3.0919118 0.37138364 -0.2091257 0.8241714 -2.8351552 0.11045724 -1.6825829 -0.803345 3.5954776 -0.7415475 -3.6442 -2.6287515 0.89890313 1.4106793 -0.39342365 1.1699071 0.22434764 1.1198223 2.2943056 -1.301764 0.15934417 2.9865198 0.62988496 -3.6920755 -2.0261889 -2.1492422 -1.4070491 -1.6705925 0.95079225 3.4562793 0.9077738 0.51634026 -1.1866609 -0.9978839 -1.5245932 1.2838819 1.1195275 -2.827902 2.7225018 2.147449 2.9557207 0.64827144 -5.1489134 -2.1751568 1.9441025 -3.2182803 -1.5128918 0.7021149 0.38790992 -0.17875406 -1.3253634 2.2800236 0.76123285 2.8826714 0.7558455 0.53304654 0.19799116 -0.38206068 0.20786808 5.3327904 4.7156506 0.4102736 -2.375505 1.1157784 2.3853805 0.26654533 -1.5974694 0.80471796 0.39034885 2.6507406 -3.8917518 -2.8964336 -2.3216124 3.7082508 1.6241361 0.53499085 -2.8005154 6.8711224 -0.4747895 0.5908991 -5.9245515 0.010211214 -2.1293714 2.3267157 1.3698032	L-arabinopyranose is the six-membered ring form of L-arabinose. It has a role as an Escherichia coli metabolite and a mouse metabolite.
104956	-4.199375 6.67716 -0.37983644 -5.3076816 3.8641875 -8.440641 -11.875697 3.2268744 -5.6821446 2.4181774 9.18639 -10.022319 1.9294404 12.093951 4.37591 -0.9426441 -0.4069252 3.31555 -11.663085 5.877713 -7.1663795 -0.6442866 -1.8108321 -10.206029 -1.717914 0.84493345 -3.2387667 11.908297 -4.4918556 -5.657647 1.5961398 -2.4217634 3.3653164 2.7371962 0.46703497 4.6923685 3.7456534 3.8953488 -1.4040211 -1.1368308 -3.6565738 1.5481427 3.194493 -4.771174 -3.4470212 -6.653469 8.547465 -5.575469 -0.18877982 3.6338162 9.028037 -0.12682694 4.9922 2.0344176 -1.7924188 -2.322476 -2.813914 -6.4016824 -4.9651403 -1.322529 -4.8609543 -3.8684368 -1.0383921 6.1373515 1.3297706 0.04235196 -1.5359492 -4.198108 1.6874232 3.4758291 -0.5429121 2.9139411 -0.85069 4.2139697 -4.673043 1.2933224 -6.6438375 9.342127 5.0960045 8.214723 0.58735675 -3.360921 3.7614233 -1.1522247 -2.272064 -2.2096932 3.1649423 -1.0286328 13.495634 -3.4856193 -3.1237204 -7.5270214 2.8328648 0.28396457 1.8499486 1.4559422 -0.7343493 -0.004868582 -4.376769 0.5581168 -2.102714 -1.6786776 -6.720081 -5.367364 2.1573596 2.9661565 1.8477381 -7.5452237 0.6222996 7.5231543 -3.9783957 -8.037461 -8.729912 -2.667763 8.203876 -3.4735754 5.6654058 2.8463705 2.4254818 5.2689157 3.8271418 -1.0607834 -7.458269 0.6183278 8.815553 -10.948381 8.710445 8.891429 1.3802251 2.2937229 6.9407134 0.8689551 -8.828133 4.0530553 8.524894 4.4699154 -2.8202114 -2.434296 5.4031816 3.775194 -2.6725411 2.354149 0.7450422 2.30123 12.516793 -12.256277 -1.2375418 4.771138 -8.649098 4.262188 11.603262 -4.3045983 -12.476212 1.9317937 -2.2140028 2.9443204 5.6097755 3.2585661 5.476449 -8.658936 -3.24179 -1.2094059 -6.42344 -6.0385404 6.953269 -4.9621177 14.387085 6.122101 -3.8326337 -0.7433865 2.2888258 -1.2497079 6.7741475 -1.6791996 3.37825 -6.4627924 6.645503 -1.6030056 -8.744876 -2.7204185 7.8420258 -0.08034042 -6.1282473 -3.1699605 8.298113 0.47876045 -6.9065933 3.056122 -2.5492327 0.25353822 10.091196 -1.7251897 -0.8186122 -3.889368 -4.253715 -2.5015981 1.0779274 -1.2353487 0.48490727 -1.3058385 0.9972391 -8.715784 2.0845218 2.8851821 2.7008674 1.7725186 -0.51160836 -1.6616647 7.5932775 3.8694165 -2.1316915 4.478677 3.450502 1.9488213 2.393489 3.1388428 -4.4622245 5.965984 0.87061965 -3.596165 5.219431 -13.238315 -9.132891 -3.104499 -11.321271 1.8664325 6.0468445 -2.892229 0.22842175 -3.2858896 2.037809 11.148961 0.87086093 -3.8390915 -1.7844148 0.7091874 0.34243122 2.0038304 -0.6670175 0.5731848 1.5162028 -5.0979066 -3.2342467 -1.6127117 1.5039163 -2.39862 4.889531 -1.2510895 -6.4957447 1.8334781 2.4268498 6.2269316 8.300541 -1.9798785 -5.0510497 0.0013347119 2.456328 -6.796839 -2.4072342 -5.882413 -1.4643205 -2.0227976 -5.0551176 3.6065514 -3.7378736 -1.6199116 -3.9300933 0.32363433 0.55036193 4.4334273 0.22221531 -3.85784 1.3046223 6.6033435 15.920422 -3.097669 3.990853 2.3764136 -0.46259093 0.66702056 -6.596541 -10.618325 -8.385489 7.6956 7.0553904 -2.1934547 5.069029 -3.4983084 4.570761 -0.7968652 2.9198673 4.330248 9.046479 -6.063364 3.798347 -4.880871 -0.17223242 0.3489419 1.3573366 5.7189074	SKF-96365. free base is an ether that is 2-(1H-imidazol-1-yl)-1-(4-methoxyphenyl)ethanol in which the hydrogen of the hydroxy group has been substituted by a 3-(4-methoxyphenyl)propyl group. It has a role as a TRP channel blocker. It is a member of imidazoles, a monomethoxybenzene and an ether. It is a conjugate base of a SKF-96365 free base(1+).
46173565	7.2698393 21.685076 4.8623896 -7.691982 7.6019316 -25.85686 -7.4904594 16.392292 4.9274106 13.341073 17.116686 -14.101098 -2.0294337 9.503398 7.449522 -10.88489 6.136178 -1.5108062 -32.49035 13.208382 -21.938606 -17.751959 -18.103552 -16.54957 -15.223982 5.9090858 3.063881 16.681753 -7.89174 -16.582264 -2.1867719 -2.1863844 3.9003005 15.574855 17.23481 9.214679 5.369068 17.313341 0.488775 4.7007666 -15.314146 2.037563 -2.4923851 -8.525726 -16.573061 1.0849001 11.05192 -2.202366 -4.6282067 6.68947 23.657404 -1.9199194 13.222444 9.892199 16.05409 -5.3721986 1.960862 -5.041637 -11.639388 -11.534775 5.8882294 -9.389059 8.515126 10.406418 -4.6312957 0.5644572 7.002801 2.9322243 2.8682241 3.9656682 0.5652633 8.701815 -19.618643 6.2403617 -2.4871988 1.8450494 -19.52272 7.6165934 8.289052 8.828279 -6.2980475 -12.398114 -1.1703426 6.515469 1.0435613 -3.0997753 12.17997 7.634846 15.462072 -7.838252 -5.0358458 -4.1264496 4.7855315 4.1043773 -7.8069005 0.896636 15.0721 -2.53428 1.5058762 2.0410423 7.388687 6.829894 -11.020317 -1.5526978 0.17576997 -4.1838717 1.6404653 -4.7735763 8.213277 19.625587 -18.409632 -7.133707 -11.8392315 -2.6253176 18.50202 -0.84649956 -0.294379 -0.4471851 13.425943 13.117439 17.76525 -4.925519 -26.427454 -1.2223969 13.604588 -22.45938 28.651423 15.789847 -1.3515115 19.038439 13.391902 1.3790733 -18.60615 18.842138 24.691162 3.6502068 5.9402757 -3.088675 23.428751 16.701763 0.51072633 -7.218824 3.6282017 16.708239 29.135654 -21.168285 -3.7166905 25.357765 -22.536386 3.0691051 18.768967 -0.7014028 -25.022839 0.9506153 -5.999132 4.517341 18.301283 17.781229 19.605816 -13.444378 -11.479579 1.0786383 -21.067894 -10.456132 10.451028 -13.843094 29.902283 11.724916 -18.727985 -3.6974423 5.7850046 8.901137 14.04879 -7.6469617 4.2286453 -7.9578323 22.465681 8.550696 1.2791792 -4.5861907 5.0896273 -1.4050294 -7.8710523 -4.8518124 12.129424 0.31726575 -5.4131966 -2.3247383 2.5224946 -1.4867622 16.830534 9.428292 2.0105777 -3.6337924 -10.959558 3.1045165 2.6879048 -4.811933 -4.4312053 -3.1529474 -8.822525 -14.983377 10.4914875 17.941954 2.4282749 5.352121 4.180606 -4.2018104 16.334198 14.748618 1.7362471 6.446958 -0.31964368 6.7759595 0.99514306 11.497232 -4.688284 9.360093 11.186414 -1.6316745 -1.0101755 -13.343767 -10.931095 5.394971 -17.304602 -11.062687 -0.28473675 -1.8939532 2.4342017 -4.830727 -0.93831927 17.536848 -4.9123964 -6.2817926 0.61464685 2.4000149 16.127237 -5.160738 0.6317692 -4.4647818 8.118369 -1.8683845 -3.0354457 -5.8315687 11.265597 -3.5457494 4.9766545 -5.7329855 -3.9150348 -0.29817915 13.654394 9.894866 7.6670566 -1.3768361 -4.671829 9.411909 5.1780543 -20.554209 -2.7535765 -6.4604015 -1.7327946 -8.090682 -4.527927 -1.3150494 4.388054 -5.3712444 4.2906475 6.0710626 8.848994 -3.1999245 1.927513 7.160256 15.34641 2.1368282 25.671926 0.64433026 2.2097645 -11.261008 -0.6701467 3.881417 1.725818 -10.877772 -9.959216 3.1863968 13.363683 -10.666492 1.9322422 -7.5445004 7.397902 -7.072663 17.271812 0.50006396 15.619668 -7.0965743 4.4013724 -17.118073 -2.9540486 9.622474 4.6449428 7.948887	Anthraniloyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of anthraniloyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of an anthraniloyl-CoA.
14586819	-0.05279465 5.1212754 -2.0325272 -3.1190217 -3.8755937 -5.966221 -0.79947275 0.5533885 -0.61097056 0.89720935 2.3114753 -4.708964 -0.30198914 -0.031079568 -1.5883083 -1.1652296 1.7259077 -0.16208456 -6.9691095 3.9518993 -5.2920423 -5.712547 -3.771406 -3.134206 -5.1414256 1.2374371 1.2389972 3.6297967 -1.5789859 -4.425305 0.90078616 -1.8799202 1.3626876 6.5021887 5.197611 3.0804517 -2.0873039 1.9340022 -0.6205373 4.218573 -1.642293 1.3936173 0.3815359 -1.3480169 -4.4693856 -0.5269673 0.79099345 2.5559564 -2.3334298 3.7850542 3.9913142 -0.05532541 0.033114918 2.9821706 2.0598679 2.2752101 2.327699 2.5091922 -1.0158944 -2.0195987 0.77421486 -2.8276787 3.4227931 5.784121 -5.272661 1.5429275 4.564786 4.504673 -0.61875474 0.719558 -0.7640922 5.0434756 -5.2112074 -2.690627 0.05730784 -2.200199 -3.671547 3.684721 2.620202 6.3330703 -4.0124516 -3.610781 -0.6939075 7.212659 2.7770915 -4.517409 1.2456073 1.2008476 7.543485 -1.8450329 -0.14090148 -1.3800519 -2.8904614 3.7422261 -2.3148048 4.3985653 -0.008265823 -0.07635121 -3.830416 0.5729051 1.4736574 -2.5081592 -5.024759 -1.8600681 4.4888897 -2.0565207 -3.1175554 -1.5016224 -2.9929676 5.430116 -3.406887 -3.3600142 -1.9606692 0.7539714 4.308409 -2.6634748 0.9161168 2.1193469 2.5855181 5.1494455 0.3584931 0.5784407 -6.1306186 -1.1625992 4.5005546 -5.511415 8.850609 5.466317 -1.1259072 3.4545078 5.479629 0.45674664 -6.521188 3.7221327 8.22113 0.12047296 1.4314353 0.8345009 9.267855 2.8356614 -0.9203498 -2.3410614 0.0035299659 4.810676 4.9684834 -6.01465 -4.2864223 5.276207 -3.8034258 -0.65341043 0.2508872 0.5586227 -6.6994815 2.2138345 0.7126822 -0.6491134 7.2076497 2.4279132 3.818448 -4.1773906 -4.9086323 0.3525891 -5.3112316 -2.8171115 -0.8255991 -5.252916 10.436523 3.246257 -4.102706 -1.8605208 -2.5848858 3.7393496 3.0192661 -1.0406444 -1.259275 -2.701313 5.9307637 7.9191623 -5.23124 -3.35953 0.49189028 -0.83213 -5.699912 1.5962132 4.9793596 0.6307986 -1.5522865 2.1636214 2.8636909 2.3966434 6.720481 5.0932074 2.8037834 -4.818743 -0.65031123 1.3675942 5.311208 1.3421489 1.1723893 -0.400185 -1.0365635 -1.7523183 2.9944425 5.5500255 0.79972744 0.9650458 4.173298 0.6385037 2.3068182 3.8360345 3.7010813 0.3915844 0.16513842 -1.1232916 4.740977 3.0395775 -3.3418744 -1.0563178 1.0652515 1.9449898 2.5657372 -2.5081315 -2.6426587 0.8381716 -5.7748585 -3.086021 -2.2910345 0.5604161 -3.3786893 2.8021252 -0.44306388 1.8090782 -2.222504 -0.49189243 2.2909017 1.987303 2.0993803 1.0545307 -0.635579 -1.8900431 0.23147845 -1.4893409 -2.588031 1.1535941 -0.03841635 -4.5110407 -0.62737286 0.36283123 -3.350752 -0.3649944 6.959037 1.4269286 -0.90275586 3.941724 -1.5707809 1.8918343 4.051788 -3.511305 2.0333157 -0.045620203 -1.7615463 -3.2276478 -4.0130363 1.3328869 -1.4507717 -1.1342696 3.0467727 1.0550787 5.1977935 -2.4384081 -0.46119642 0.22620478 -0.95218575 3.8874903 5.7935047 -1.3039074 -0.33332378 0.04807268 -2.8265457 -3.056384 -5.407975 -1.8485022 -0.39953542 2.685382 4.810959 -4.1578135 -3.853058 2.0284305 4.8556175 0.20032303 5.62314 -3.772626 7.414544 -3.233997 -2.4241078 -7.079423 0.32715863 -2.1262982 3.2059588 3.0051963	Isotabtoxin is a dipeptide obtained by formal condensation of the carboxy group of (2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carboxylic acid (tabtoxinine-delta-lactam) with the amino group of L-threonine. It is a L-threonine derivative, a member of piperidones, a delta-lactam, a tertiary alcohol, a primary amino compound, a secondary alcohol and a dipeptide. It derives from a tabtoxinine-delta-lactam.
86289097	1.0997088 20.5301 4.4990153 -40.955257 -13.379722 -42.71433 -3.8255773 20.64974 -3.631855 24.74736 30.141281 -27.239937 9.98039 2.8251476 7.484911 -31.152933 7.8117933 -6.8699307 -58.022533 1.3503134 -24.45924 -39.683064 -29.414457 -41.632706 -25.25662 3.9320502 21.450335 53.881195 -18.846458 -35.925114 -2.440384 -16.268072 6.9943047 26.212828 46.892586 21.39623 -4.7687955 30.776573 1.764648 19.89684 -0.16760409 -8.897419 -5.9518385 -21.537704 -40.93903 8.576696 2.0230198 14.8245325 -11.540629 38.15157 44.345734 -9.311549 34.70257 33.57033 42.225765 -13.0813875 -0.40021095 3.1814914 -11.892834 -21.785877 17.746473 -28.39596 16.06445 39.02893 -25.926126 20.443195 24.175352 -3.5917947 26.63759 -7.823883 14.076532 26.661774 -56.41294 8.331654 -21.283247 -3.0015595 -45.97806 11.131904 11.03396 3.4404635 -41.381416 -17.05269 -19.896187 20.42541 18.522726 -11.731018 12.729199 11.558282 33.59843 -4.4891696 -8.203761 13.058583 20.528933 17.312271 -11.01059 0.76676273 29.09235 0.40571126 3.8828435 -2.355714 24.891323 3.67071 -38.286243 -19.89193 -11.521179 5.57289 -11.084687 -10.139664 14.414251 32.14148 -30.09445 -0.17745069 -38.23078 0.9951592 11.557174 -18.747728 -11.128191 19.881714 29.522444 45.699844 42.628704 3.4341457 1.3444326 5.124094 19.359638 -71.62603 59.67511 52.382656 -14.422175 35.701748 35.521496 -0.29183173 -50.53988 44.574318 50.31971 -5.308966 0.4961738 2.2009132 84.9055 32.2493 -25.209967 -7.2248135 1.6988962 36.390366 51.78652 -85.42693 -10.511047 36.3508 -55.1357 4.6450343 -4.8293653 4.409002 -58.440197 22.285807 12.900688 -3.1972642 42.858486 47.051678 70.48008 -24.402716 -71.00948 13.326233 -23.697926 -37.74342 17.639057 -21.82496 44.61348 40.32182 -44.76685 10.948551 16.139032 49.137512 6.124581 9.712754 -19.645363 -20.258219 65.15817 52.509 -30.723385 -44.070713 5.1639524 3.6176212 -34.910637 7.66654 29.695248 8.551417 -16.73788 1.1638317 11.856714 18.480007 21.27069 54.89923 17.152489 -13.081352 -5.3195877 8.7476635 26.265327 8.579331 8.409082 11.916913 -18.27355 -6.2444925 23.157972 40.032574 -0.010245446 -9.975485 17.12693 -1.4518931 16.761162 18.916563 -15.090252 0.6869757 -6.4441733 -28.326189 8.110932 7.348567 -9.357717 -4.1117277 35.630157 -4.5917606 -1.6529201 31.951118 -30.418991 24.536898 -53.464695 7.2899513 -21.505756 15.11331 -12.565191 23.964718 2.1300404 16.022272 -26.750853 -23.194666 17.608807 6.94068 30.626621 -18.55584 -26.412989 -21.143955 5.473236 14.791817 0.11089024 -21.444407 10.1289625 4.4079576 -1.6005001 -4.5514345 -21.16444 25.206268 25.738316 7.0824947 -1.2581753 15.516842 1.9732301 0.09596053 27.354597 -35.2284 -5.798583 -4.703805 -3.5328877 -41.389053 -9.457082 -3.168583 10.32693 17.62574 19.27845 22.553362 36.005943 -19.566446 -14.433626 -5.5392647 23.665895 17.570328 30.285738 28.11182 -1.5676527 -4.7554903 11.449223 4.9517655 -34.182983 23.856508 -20.763113 0.3881842 39.65102 -10.299837 -7.391375 -7.577905 42.131554 17.434313 51.7826 3.775399 39.076077 -7.602009 -0.5494698 -43.31423 -2.5599189 10.910939 25.944427 14.684901	Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-) is the organophosphate oxoanion of overall charge -4 being the major microspecies of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine present at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine.
67505836	3.5559125 16.207283 -4.850026 -12.035605 -5.5737705 -19.649258 -17.483284 1.075472 -4.902959 4.4939036 17.051249 -21.17564 1.580522 21.276705 3.4688556 -2.5190551 12.631091 1.2558894 -19.211432 17.233067 -17.056528 -4.663723 -7.47839 -14.176583 -12.535558 -2.3143299 1.8873078 21.377485 -6.4960165 -10.651721 2.6507697 0.3484933 3.680471 18.16678 11.050351 7.7856693 2.07216 5.8026347 0.049384706 1.8231231 -4.721943 7.8000226 6.780523 -7.985916 -6.3611474 -8.755865 14.841107 -6.666737 -0.39036584 7.768039 17.203882 -3.6749325 3.774864 8.450567 -0.7141727 3.6140141 1.7129316 -3.5804472 -11.724201 -4.833433 -0.022241086 -6.6293335 -0.8705658 17.736603 -9.473093 1.8095099 1.7180471 8.342917 1.2267275 4.0311437 -4.8574824 12.379827 -11.019403 -4.808927 -3.5710537 -4.722806 -14.851399 19.633154 16.000023 23.45294 -2.942065 -10.022709 -0.40864283 15.943357 4.1859865 -10.462154 3.9589212 -3.0448942 26.638056 -10.350346 -5.8958673 -13.147015 -6.0130525 6.0918508 -0.78673863 12.206566 -0.50473166 -1.3552345 -14.215882 1.7603841 -2.2296686 -13.730159 -14.563946 -5.442364 13.627407 0.75250137 -6.4800634 -14.484072 -8.94761 20.252232 -11.448521 -9.218504 -5.975753 -1.3455292 19.696651 -13.238718 5.5813165 8.00164 10.276156 15.321817 7.590268 -2.4060574 -16.200317 -1.8132133 23.149824 -21.116419 27.921618 17.07479 0.5274279 8.415946 16.587116 1.9497921 -28.603266 12.528669 23.966473 6.468928 -1.5090363 -3.638096 16.300247 15.397434 -8.379967 -5.5032835 2.5232277 12.416252 18.023317 -17.972954 -11.061308 10.489243 -14.336758 4.188845 9.351965 -3.4927907 -25.354845 5.713948 -0.69423985 -5.27623 10.816032 7.8473964 8.9565735 -18.42681 -11.266669 -3.1887267 -16.382584 -8.861214 -0.41817328 -16.864246 30.652931 8.074852 -11.123844 -5.060519 -7.3706264 1.8809054 14.999364 -1.0214664 4.362604 -10.24324 10.130547 13.6950655 -12.420654 -2.0908678 13.158142 1.4161506 -9.413631 1.2859037 17.557434 -3.363579 -14.982588 10.718612 1.5009404 6.9855957 26.367353 3.0201616 4.354436 -15.586692 -6.5544543 -4.9542303 12.514149 -2.4626207 1.512856 1.7080812 10.826039 -9.165365 6.224626 9.752606 3.71656 11.943789 7.3414526 0.97665983 14.334694 13.818192 2.4127383 9.838531 0.15093116 6.012111 14.696792 12.820355 -5.412647 5.1988816 -5.0779343 0.15397911 11.387711 -24.346825 -14.885483 -10.020982 -17.995872 -3.9564438 8.534991 -6.800916 -1.0521919 0.8138198 2.2300446 17.64504 0.05591929 -9.791683 3.6119127 8.647435 0.91959023 5.5187497 1.5771732 -2.9034789 2.547113 -13.376958 -12.947142 3.4696887 -6.5172005 -10.109574 8.531447 5.1071734 -14.028742 -0.18369818 12.758383 9.671312 11.799649 0.13415557 -8.280303 8.633257 10.461901 -11.785721 5.409186 -10.717205 -7.5170126 -6.8073697 -17.481108 11.337935 -16.427689 -1.6595662 -3.3865387 2.6539788 8.707813 2.377043 3.145268 -4.0793753 -0.98292506 20.143644 30.14034 -13.81628 5.7153606 5.031865 -7.2848988 -8.130769 -21.698133 -11.504809 -12.474299 16.158339 9.53873 -9.839846 -2.917851 -2.7954907 12.9555025 -5.6782556 10.905386 -1.0473067 26.17446 -11.290531 -1.5933181 -21.25328 -1.6188514 -0.70575774 3.9099908 13.994918	Ledipasvir is a benzimidazole derivative that is used in combination with sofosbuvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is a carbamate ester, a L-valine derivative, a bridged compound, a carboxamide, a benzimidazole, a member of fluorenes, an organofluorine compound, a member of imidazoles, a N-acylpyrrolidine and an azaspiro compound.
107795	0.56147563 5.7830663 3.1804934 -1.6562864 1.184183 -10.389743 -0.9812516 1.1067884 5.171613 3.2047236 2.2228715 -4.284785 -4.4300866 2.8573976 2.1455188 -1.9116838 1.0903456 -2.8528585 -12.182671 5.4537525 -4.3493714 -8.106263 -5.499337 -4.6069903 -6.248412 1.7185736 0.47237754 3.5030406 -0.72393084 -3.6607687 -0.21781108 -1.9451088 1.3765664 4.548685 8.80888 1.9239407 -3.0322177 7.7986856 0.66690665 1.548536 -6.3566704 -1.5689454 -1.0394866 1.3147774 -2.2556098 1.5275099 1.0176239 2.3938959 -1.9338446 9.465178 5.453772 -1.5332873 5.281208 1.0866919 7.3231406 -1.1434346 -0.7388986 3.565763 -2.2456958 -0.93302643 2.0350275 -4.57357 0.551819 2.4343512 -0.8289071 0.5026149 2.4781456 1.8015898 -0.62021863 -3.5841289 0.8385051 0.63317925 -3.2417505 3.297372 -0.5188046 -3.9154935 -6.479655 6.1589313 1.0331564 0.40075266 -4.603579 -5.3972645 -3.0471935 1.4594631 2.7837377 -2.0339932 3.9827838 2.768744 5.2736187 -1.1600512 -0.0638563 0.72241175 0.32202798 0.6711906 -1.3956965 -2.2118444 5.164374 -0.18641347 0.21243535 0.10679616 4.3028 1.6345338 -6.3061 -0.5804121 1.3919626 2.2507489 0.65118057 0.19643074 2.8770885 2.8593655 -5.999254 3.0496879 1.4967963 -0.62061995 6.884864 -3.870682 -4.435433 1.4574307 4.791945 5.194048 7.3829026 1.4591458 -7.8420606 -3.7712085 3.4062903 -10.625594 8.508728 5.309971 -5.7273808 4.321861 0.2336748 -1.4388167 -5.2481375 7.4425464 8.950219 2.816067 4.508876 -2.8471642 9.188718 5.355681 -3.4649267 0.72672707 1.7015412 2.8778846 12.564489 -4.6139326 -4.2270355 10.997621 -6.189159 1.3622969 5.515158 1.2362415 -4.1792173 0.10222936 -0.63402337 4.3044896 8.978292 5.612742 9.859869 -0.80392826 -9.551883 1.044387 -5.21437 -1.1156617 4.480088 -1.7223402 13.883299 5.114299 -6.0744886 0.30725977 5.6971464 6.6401615 3.898315 -3.4581997 0.04301689 0.374636 9.931471 6.7111425 -3.367407 -2.186001 -4.6859713 1.2249043 -6.2639313 -0.8038733 0.95738196 -0.05893767 0.51094604 -2.6321335 2.0565264 0.38649046 4.6973023 6.015537 -0.33471075 2.4387765 -2.7760625 3.534532 1.036988 1.4661837 1.2245779 0.8100431 -2.7823656 -1.4795891 4.113562 7.4438705 2.427071 -2.3487227 -1.3046267 -0.07352929 0.038983207 5.2532024 -1.1654297 -0.59056234 -3.3632066 -2.4228828 -2.1716678 2.3770936 -1.9462281 0.087604195 2.6382215 -3.4439826 -1.10271 -0.27283326 -1.4188933 3.8463907 -3.734823 -5.231396 -2.0346816 -0.982955 2.1964076 0.83985627 -0.040870488 2.585196 1.2804277 1.1072426 -0.37814268 0.7223362 5.7190886 0.9761345 -5.8386564 -1.8854632 -0.18815096 -2.8442812 -1.0537382 -1.0131398 5.3043265 1.4113555 2.5124948 -2.8309495 -2.3621354 1.2344371 1.6160507 3.0668352 -0.37483668 1.795061 1.8663865 2.092061 1.754601 -9.346122 -3.5354247 -1.1211654 -1.461567 -3.71433 2.0908244 -0.5401549 2.024603 -2.9402575 3.4887757 1.9072322 5.4532237 -0.35651565 -0.07274035 1.1963583 2.4245174 2.0636184 9.395634 7.7589717 1.0530133 -4.407134 4.381244 2.0548122 -0.6529037 -2.5484662 -1.0592428 -1.0401658 7.2205715 -3.807081 -2.2192051 -2.2910013 6.0190916 2.7166076 4.7041097 -0.78640234 8.500352 -1.9536537 5.166979 -6.338485 -0.61163 -1.6530753 4.9674926 2.4063988	Miserotoxin is a beta-D-glucoside having 3-nitropropyl as the anomeric alkyl group. It has a role as a phytotoxin. It is a C-nitro compound and a beta-D-glucoside. It derives from a beta-D-glucose.
9731	-0.4612852 2.775677 -2.0475924 -0.60924935 2.534792 -3.723865 -4.584906 1.5444919 -2.3600538 1.7026123 1.7128451 -3.0237439 -0.0038389415 3.1268034 0.4324508 -1.3253609 0.9545867 -0.3835063 -4.5780196 1.9081326 -2.6232867 -1.1430644 -0.28340352 -2.544038 0.5132996 -0.46917504 -0.3348373 1.5644673 0.06999609 -1.4221202 -0.4192735 0.0706269 1.3736802 1.9394398 -0.4870444 1.5147313 2.3058054 0.9028945 -0.17459118 -1.4378953 -1.4214777 1.4053849 1.7682422 -1.7212602 -2.3405561 -1.5600498 2.7629116 -1.9676173 -0.2489597 0.8144042 2.3753545 1.0954106 1.4482968 0.64818776 -2.6472175 -0.029016152 -0.80080426 -3.6909018 -1.9891294 -0.9551048 0.47252592 0.61666113 0.22162116 -0.43175742 -0.7208766 1.0362091 0.112012506 0.0693154 -1.0742954 2.0359876 0.033629294 1.1565119 -0.12789856 0.15299699 -0.9526407 -0.68942523 -0.51306826 2.4590733 3.7596726 2.4442809 2.090477 -2.1429787 -0.114959 -0.70393157 -0.47278848 -1.3287705 0.6517187 -0.017627254 3.5558832 -0.82420236 -1.873092 -4.102559 0.08870802 -0.1917528 0.36506426 0.37342557 0.39966744 -0.92740405 -3.73285 0.40468642 -1.1203514 -1.4654343 -1.6068767 -0.9408433 1.4064826 1.793642 0.75126475 -0.9002303 0.96320057 0.33256632 -2.405037 -1.6256523 -0.9533769 -1.4028242 3.0467823 -1.8835249 2.098827 0.9000826 -0.14489633 2.1210947 1.0013531 -1.9440538 -3.1062183 -0.41913557 2.3690166 -1.4157474 2.2159815 2.5710788 0.17853566 0.7764433 3.118221 0.47496933 -2.9681318 0.58965737 3.0426545 1.3068899 -1.0326831 -1.5467327 -0.09773543 1.2074492 0.21156979 0.41344786 0.95862395 1.4873354 4.1259327 -2.8104846 -0.99512213 1.2422522 -3.214497 1.1375328 4.0245504 -3.02978 -3.6440835 0.6222705 -1.7259102 0.064720586 2.5391262 0.35789734 -0.024010494 -3.2999172 0.5863871 -1.5873435 -1.2241416 -1.0057536 2.1384368 -1.7359241 5.207674 0.7545141 -0.6689461 -1.2266786 -0.44029295 -1.8929595 4.2990108 -0.47690982 3.195658 -1.9305576 2.3806407 -1.2354771 -1.7401185 0.42240673 4.126896 0.12108241 -1.7983859 -2.1431668 3.3361192 0.8115299 -3.4173067 -0.15127487 0.6341864 0.6708425 4.8340044 -1.2821344 -0.8793776 -1.3584261 -2.6668296 -1.12156 1.2343265 -0.356865 -0.5823983 -0.13684696 0.82566863 -4.012924 0.4739965 0.35609207 0.7097498 0.9157912 -0.23981063 -1.3981389 3.9703948 1.2811618 -1.0933977 4.301017 1.2152733 1.8533196 3.0294042 1.1943065 -1.1658461 1.7131857 -1.891976 -2.1802435 1.4967372 -5.2520885 -3.833389 -1.2580154 -3.1896033 -0.040179916 2.0815215 -1.242108 1.2438123 -1.4018115 1.4127021 5.1804013 0.77053976 -0.9410075 -1.1904669 1.1896192 -0.80804425 1.0493503 1.6385884 -0.9143807 0.70175844 -1.759104 -1.4019002 2.3132403 -0.88479096 -1.8460418 2.2098162 0.30582562 -1.8207622 1.1596981 1.0963258 2.9334323 2.1993716 0.025839984 -2.1214528 0.3846241 1.2946529 -2.287719 0.44449005 -3.3071682 -1.1130843 -0.37879282 -2.0813122 2.6999788 -2.6596017 -1.6012725 -0.62195116 0.6694923 -0.22932053 2.1137202 1.1388043 0.7223752 0.7313917 1.9981312 4.8926673 -2.4095807 1.7499926 2.089617 0.2817421 0.014239602 -2.3864536 -2.848974 -1.1124573 3.2015529 0.5209453 -1.4051039 1.7632139 -0.8571325 0.57014954 -0.77900726 1.063985 0.5801565 3.1627758 -1.0703743 0.8540055 -2.7156687 1.0583534 1.0082345 0.12310029 1.7354991	4-fluoroaniline is a primary arylamine that is the derivative of aniline in which the hydrogen at position 4 has been substituted by fluorine. It is used as an intermediate in the manufacture of pharmaceuticals, herbicides and plant growth regulators. It is a primary arylamine and a fluoroaniline.
11544329	1.0627105 8.788789 1.304311 -2.606938 2.7125788 -12.632143 -6.2025876 5.8459077 5.43987 5.1522512 4.5785356 -9.600485 -3.1561348 7.814828 3.8132746 -1.93039 2.8210413 -1.8653531 -16.841755 4.893673 -6.3927717 -5.5603266 -9.360019 -3.6862512 -6.237015 0.23936957 -2.2929552 5.8059006 0.704313 -8.032058 3.0839746 0.7330742 1.59985 3.64447 10.201968 0.06757507 0.12270594 7.117903 4.233602 -2.1402028 -6.370573 2.0928757 -1.7412531 -1.8964204 -5.260051 -0.8221808 1.2553346 2.1620913 0.65350515 7.690906 7.0855026 -1.8651664 4.5526633 4.334767 6.0284195 -1.7593385 -0.4636635 -2.0050228 -3.9316916 -4.057108 0.38251457 -4.4416056 2.4178457 3.4764056 -4.5124288 0.2979569 1.5195863 1.8522568 0.7076486 1.7624755 -0.29296705 0.084896654 -7.0646033 1.6628927 -1.5810062 0.6262764 -7.779444 7.7508473 2.325643 3.5818386 -2.6090696 -3.807988 0.84204334 5.8800306 1.0002699 0.4367035 6.471749 2.0216613 6.1452165 -6.87557 -1.3480488 -2.620756 1.4760628 -0.3541407 -1.5183896 -0.9439236 4.255169 0.046403073 -0.052877665 -2.0143814 1.401879 -0.70567197 -7.410221 0.764863 2.9410138 -0.34277785 3.7258747 -0.8002379 0.84237397 7.0583935 -5.0523887 0.63529545 -2.9615588 -3.8422122 9.060236 -2.6979125 0.2826202 3.3695798 9.573095 5.953372 8.372104 -2.0148413 -11.34185 -0.96810263 6.9869 -9.274413 14.535009 5.736702 -2.098241 7.432272 3.2799742 1.9819475 -8.587869 10.080362 14.841061 3.379661 2.510489 -1.3483986 10.749195 9.60517 -0.074334234 -1.9673214 2.8655176 5.2475343 11.918789 -6.5976267 -4.4873667 11.092202 -10.819207 1.3521606 7.7460895 0.07690962 -12.278411 0.6889808 -2.5855405 1.8319559 10.657114 7.1990175 10.482187 -5.282021 -5.924617 -1.1138444 -9.605602 -4.2976155 2.2327733 -6.6252804 18.398672 5.4552274 -4.227631 -0.6603232 3.4322898 0.42432365 8.113578 -3.6298757 2.355108 -0.7138699 4.9771824 1.3063526 1.3037367 1.3648057 -1.4160761 -0.19413322 -1.7435191 -3.2737696 7.500539 -2.2751281 -1.8995713 -1.8689785 -0.98491126 -3.4467132 9.907392 0.75317985 -0.13413772 0.12017426 -2.2217329 1.1754453 -1.6403031 -2.828393 0.2095369 -0.5874796 1.393012 -3.7923274 3.8095918 7.496726 1.9356247 1.6321205 1.7641726 -4.801685 4.842182 6.038923 1.1567968 3.069587 0.62118936 5.2324724 0.013977826 7.909296 1.5896041 3.08562 1.2910213 -2.883065 -0.13710818 -10.684818 -4.968895 2.8141901 -6.6637716 -4.7560444 -1.8426806 -2.911143 2.933493 -3.8290832 0.30035377 4.6005335 0.0510239 -1.6746691 -0.8264748 2.86605 8.033512 -0.41649154 -2.649688 -3.4303522 0.42833337 -4.8469176 -3.7503705 0.5042031 3.8108523 -0.48239163 2.0451503 -3.6543698 -2.4168196 -2.846702 5.1989074 4.4909644 2.2165487 -0.6560225 1.4218489 5.561325 -0.4629024 -10.39456 -3.647165 -2.9101455 -3.800658 -3.1516135 -0.40478086 2.4009666 0.0004902184 -1.7530277 0.71356064 2.4737115 0.9554199 1.2386112 0.7177315 2.440614 4.308111 1.1153303 11.47061 1.8553877 2.2791152 -3.7259433 0.6124487 2.388374 0.4072659 -3.4362733 0.3015793 0.46491927 3.8414104 -5.8125634 -0.54525715 -6.095413 3.1649263 -2.650183 4.9607844 -0.101416975 8.639362 -3.28453 1.7863579 -7.522862 -0.47958687 0.51620233 -0.18935397 2.5157118	Propionyl adenylate is a member of the class of adenosines that is adenosine with the hydrogen on the 5'-hydroxy group replaced with a propanoyl group. It derives from an adenosine.
5460943	-0.9981728 1.5208775 1.5979921 -2.068743 -0.22564843 -4.2435617 -1.6952537 1.1154125 -1.8018314 1.0204384 3.4033964 -3.274547 1.5178939 0.8380157 0.07503603 -1.142727 -2.639562 1.7103564 -3.1038527 1.8035427 -5.3571906 -2.1806865 -3.6336594 -3.0762432 -0.25511366 2.4754796 -0.3155375 1.0438986 -1.2932663 -2.3374844 -1.0667393 -3.844013 1.0575156 0.76491004 1.6101401 0.647321 0.6995176 1.7090752 1.2966754 3.7353985 -1.4650675 -4.5695834 -1.0517504 -0.3593716 -1.518707 0.78403634 1.8397442 0.058270708 -2.389121 1.9112686 3.9234471 -0.2447367 2.289973 1.9502428 1.7463279 -1.3452438 1.1110764 -1.4794029 -2.9660625 0.5033672 -1.2794955 -0.64255416 1.113179 0.91407293 -1.8601673 1.9813682 -0.32401237 -0.4120052 0.5999506 -0.22598231 0.27883893 3.2306101 -2.0062113 -2.137327 -2.5597186 0.7588304 -2.2590544 -1.3309679 0.33151248 4.1782656 -0.35133046 -1.0538132 0.26981497 1.6377782 0.07247555 -1.2664311 2.9169679 2.4504154 -0.67393935 2.239666 -1.2048616 0.25306168 -1.2369672 -0.33159116 -2.8114066 1.8597133 -0.5713036 0.36186695 -3.3717506 -1.076488 0.8054274 -0.14037216 -2.7974782 -2.3125527 0.59396464 -2.4155018 1.9370323 -1.7848111 -0.10339479 1.7223972 0.009358965 -3.71693 -1.7488836 0.8481948 3.297217 -0.9394455 3.2650309 -0.5488158 3.1114392 1.6516827 2.9299884 -1.4030383 -3.6601224 -0.22885 1.5477575 -2.7315707 3.9011014 3.264021 1.7434564 -0.23032036 4.405831 -0.50946045 -3.2477686 0.8363858 2.7833862 1.172179 0.89590096 -2.7279465 4.408512 0.7375826 -1.1866825 -0.5320598 2.8514686 4.6382747 4.1014414 -2.6434522 1.8082515 1.4473674 -2.4353468 1.7003506 0.6171382 1.8524022 -6.7082124 -2.0748236 0.26340607 -0.7768111 4.0660734 0.73050976 1.1499844 -0.7563806 -1.2530694 2.605291 -1.1972758 -3.8015163 2.206959 -5.4272237 2.5753849 0.99653375 -1.3307704 1.6820388 -1.9963934 1.0178849 0.7449607 -2.2964067 1.5895447 -2.017804 3.2311406 1.1852607 -1.0040008 -4.8371973 4.7134275 -0.10676162 -1.3897877 -1.2113483 3.2874541 -2.6103437 -4.072354 2.0564644 1.4144638 1.714773 6.316149 5.0931106 -0.94404227 -1.8786811 -4.8691845 1.3312569 -0.047041167 -0.036447365 0.559729 -1.8062109 -1.5154302 -2.8010745 2.158985 0.9081362 -0.98163706 0.50937593 1.5555404 0.38411325 2.2980618 3.384713 -0.5337614 2.2918332 0.6452089 0.86069703 2.9596705 0.657571 -2.7995453 1.0597248 0.49445024 -0.44307667 1.7120798 -0.92319477 -1.4879093 -0.54664147 -5.2449613 -1.0044249 0.3100473 -2.7590904 -1.081929 0.90355265 -1.5381441 3.9297605 -0.8583923 -1.9988499 3.12842 -0.9044535 1.7993957 0.14656219 1.4202211 2.17053 3.2726126 -1.34797 -1.8788621 -1.454705 0.94007593 -2.8556333 -0.73213845 1.9487491 -2.9206376 2.306877 2.5781457 3.3133814 0.5742232 3.0399072 -2.5752792 0.49913406 2.8749704 -5.904333 2.500365 -1.0709606 0.3061822 -1.3788787 -0.08502593 -0.14311036 -1.2293438 1.2778023 1.9354603 0.79673535 4.364707 0.555778 -0.6939531 0.9174662 1.5317193 4.2740107 5.040937 -3.1403055 3.4174755 1.624185 -3.3700378 -2.6150343 -1.1351337 -2.464659 -4.931184 1.1933955 4.262001 -1.9910009 -0.058523413 0.8612266 2.4471662 -1.7605515 5.4189286 1.530137 1.4776033 -3.6807022 -0.7028001 -1.0481931 -1.4037881 0.057560075 3.3075616 0.26068813	L-histidinium(1+) is the L-enantiomer of histidinium(1+). It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-histidinium(2+). It is a conjugate acid of a L-histidine. It is an enantiomer of a D-histidinium(1+).
101603116	5.467978 5.680938 -1.05659 -1.6388227 -5.6880393 -6.0190444 -4.395586 -2.1311955 3.2713006 5.985078 4.435634 -4.556093 -2.2240834 8.345829 0.16360442 1.2340375 13.056819 -1.3804736 -8.012484 4.52967 -2.711124 -9.209494 -7.9571633 0.11916867 -6.4887123 0.4492854 -0.015369371 10.651321 0.65628064 -3.0702102 2.3500457 1.081913 -0.42322928 6.5578456 9.891363 -1.1860905 -1.4238873 3.982627 -1.9930458 0.22835383 -6.4129343 3.191819 11.635453 -2.7158523 -1.217276 -4.0248847 -0.12241663 -0.5704957 -3.8069744 3.0855916 7.2774167 -3.2242007 3.3390682 1.9394965 2.0806868 9.179791 -1.8124943 6.9683847 -0.60262465 -0.38901824 7.5556984 -6.7751894 -4.587611 12.011279 -2.9590127 -1.4960926 4.382918 4.3566327 3.4250488 -1.8343693 -3.7255116 1.0058011 -5.82732 -2.0924218 3.6183677 -4.862157 -1.8463571 11.046834 4.385336 6.1845117 -3.716563 -3.278857 0.012454107 8.540702 3.1550512 -6.0989184 3.4448047 -3.3848927 10.104715 -3.3088365 3.2267895 -1.094545 -5.2963405 2.866128 -4.487726 3.5793607 0.9210618 1.7620217 -4.7672772 -2.4689863 3.6537037 -8.788794 -8.787633 0.7585447 7.055815 5.3871903 -5.4217052 -6.204015 -4.191486 6.8908715 -5.392932 3.8641934 4.8532667 -0.5586174 8.1099615 -6.048526 -1.3273546 -1.7415088 7.674953 6.0939393 1.2330271 2.2580163 -5.0661116 -3.651421 8.36976 -9.086998 8.915261 2.5718265 -3.4326541 6.64227 0.4043278 2.091176 -10.626712 4.4038405 12.861078 3.6344776 4.6481504 2.6270525 8.879552 6.8618298 -2.793338 -2.0271904 1.5447247 4.591102 3.4239435 -5.327661 -6.6664667 6.2630043 -4.3123097 -1.3443655 -3.322194 0.14568877 -6.5621476 3.7353659 5.0357866 -1.209321 6.742381 4.065042 5.177549 -4.1302404 -6.073478 1.5723466 -4.265653 -2.6160662 -8.751899 -1.8267208 13.391073 3.4801338 -6.3124785 -5.5512094 -1.385583 4.452218 3.2707286 -1.1542668 -3.1547234 -2.9956987 0.8083654 5.5332007 -1.3770396 4.888732 -3.9701946 3.2753904 -7.980072 -0.54790324 3.9806166 -0.9506927 -4.3390055 0.6640871 4.204858 0.64073074 7.6628685 3.8894482 4.6084995 -3.8139095 1.3652933 1.4272532 8.903601 -1.073145 2.110074 3.73718 1.4631361 0.5440351 3.297471 9.47776 2.767752 2.6422765 5.691906 -1.2123461 3.0135665 5.66563 1.7658119 -0.5778857 -3.9061599 -6.6449847 4.223049 2.365012 -0.69776 -4.5914373 1.4561783 2.8337586 4.249745 -5.832258 -4.0280156 1.0163594 -1.9169453 -8.494533 -2.8098283 0.49143404 0.86187017 5.1660123 -0.24653398 0.88465506 4.821692 -1.4737949 0.99568206 4.5605583 2.7430894 0.38253444 -3.1092887 -8.444386 -4.5137544 -2.3290594 -7.5674443 2.4087107 -4.6919894 -4.303179 0.4134382 3.8386831 -4.3627157 -6.080161 4.169519 1.6301839 -3.8654845 2.6637394 1.6722593 8.686009 5.5758424 -5.458018 1.2471545 -0.33425373 -7.7700357 -0.32231814 -3.0296538 -0.29504347 -5.5985 -5.306964 2.785619 -1.5600222 4.9779716 -1.2261419 -0.049069583 -0.5064534 -2.494946 8.64514 6.1902065 -0.06404325 -2.4551933 1.892067 -3.3724434 -4.450979 -10.87387 -4.5706916 -1.6202989 1.5879991 -0.75854814 -6.6962295 -10.279106 -1.3799604 8.114095 2.5842164 4.3742127 -3.642385 12.832519 4.0991125 -3.0559678 -12.495104 3.408507 -4.7678213 2.404379 8.041114	Gibberellin A45 is a C19-gibberellin, initially identified in Pyrus communis. It differs from gibberellin A1 in the absence of OH groups at C-2 and -7 and the presence of a beta-OH at C-9 (all gibbane numbering). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
91846396	-1.5074126 8.409992 5.3209076 0.45031965 1.3644612 -21.938538 1.8745397 -0.47037673 13.776718 4.083266 -1.3151428 -6.0555863 -10.300682 8.593632 5.53528 -2.9455347 5.4490666 -8.344518 -26.52799 12.154961 -5.7650585 -15.395069 -11.901793 -5.6476674 -10.623194 2.9280334 1.7051637 6.069279 1.6965072 -5.973291 2.0801506 -1.1243136 3.6951752 9.169695 18.775517 -0.4260469 -5.3358665 10.640058 2.3383567 -0.4363569 -12.957267 3.637365 -2.016562 1.7676694 -2.9214525 0.6258103 -0.7375068 6.8121896 -0.83334196 22.068642 7.068696 -3.1740954 10.2214 0.4728024 15.767229 0.66169834 -4.2950554 9.287529 -3.8535662 -1.8860645 3.9423833 -8.157401 0.11201188 6.163663 -5.4354463 -1.1475577 3.6780996 4.6940484 -1.5084022 -9.008512 1.1063957 5.140986 -8.470745 5.567038 1.3285482 -6.507553 -16.667274 12.829177 -2.3596008 2.1301618 -8.058424 -7.656263 -4.9148555 2.2572393 4.8214607 -1.2277672 10.516287 3.0945382 7.645522 -4.4458375 -0.7763033 -1.1201743 -0.29050922 2.0858917 -0.94839954 -6.0162616 9.185673 3.5955248 0.105199456 -3.6760926 9.41796 -0.39675784 -14.450586 -0.22301793 10.376544 5.2131443 0.5636358 2.63537 2.3937123 3.86715 -6.983754 6.841263 5.5749373 -3.147282 15.78859 -10.028388 -5.4565854 4.1818404 11.5498 8.114017 10.810106 3.2814572 -13.490362 -4.0416355 5.7079353 -21.226284 15.847607 8.099136 -13.2206745 8.336691 -0.5483819 3.8226442 -11.209918 15.984412 23.316866 5.4207797 6.8964295 -2.7905269 14.691752 14.213771 -8.989309 0.6592468 4.835011 3.958465 23.86343 -6.613924 -8.94827 16.709814 -13.504598 2.903327 10.958891 4.1057215 -9.988971 3.310648 -1.0070617 7.884451 19.051662 10.542281 20.26072 -4.599514 -18.503721 1.5154994 -8.545147 -0.9222422 6.472322 -2.5072532 30.804392 7.4182363 -9.695304 -0.055647895 8.507171 11.552457 8.666013 -3.757713 -3.3285797 1.8979388 13.1390705 11.820401 -2.510695 -0.566382 -11.901643 2.7143693 -10.891445 -0.47988665 1.7557032 -4.128959 4.5986886 -9.752249 2.9508402 -2.0069811 7.0009465 5.700576 1.944972 7.508243 0.88068265 8.793515 1.2257006 1.1272464 2.0521352 2.1403916 1.2073125 -1.287848 5.877259 13.66681 6.3547873 -1.4940071 -3.741315 0.11669633 -0.7912934 8.904973 2.687214 -2.5305133 -9.103159 -4.563622 -6.313014 8.831057 -2.033076 0.7305864 5.5954638 -7.998461 -2.9589238 -2.6025476 0.17037155 10.218416 -4.021492 -11.003586 -10.669431 1.853759 5.936751 3.7121665 0.9185164 2.6144288 4.144452 2.606823 -3.341327 0.81057477 13.128964 -0.39904052 -14.578236 -6.6067257 -4.6297913 -3.2232897 -1.4687426 -1.26809 9.767548 3.0446458 1.4318026 -8.034255 -2.2438529 -2.087746 3.1919312 3.7929637 -7.1981173 5.815361 8.275764 9.943008 -0.41177 -16.388445 -8.290017 3.9023488 -8.600303 -6.4699564 3.2987356 -0.42746472 2.128426 -5.208387 8.221975 4.4694457 9.133634 -1.0413878 0.86420274 1.5995703 0.6307121 -0.04407087 16.692856 16.48271 -0.52830046 -7.530674 7.5412936 6.7892437 2.007098 -4.312643 1.3093156 -0.48876068 10.485303 -9.470697 -6.599042 -5.325264 13.165085 4.214591 3.5353262 -5.5381675 18.812613 -0.8802201 5.423612 -14.446765 -2.106289 -4.176544 8.078046 4.4948945	?-D-Manp-(1->5)-?-D-Araf-(1->2)-D-Araf is a trisaccharide consisting of a D-mannopyranose residue and two D-arabinofuranose residues joined in sequence by (1->5) and (1->2) glycosidic bonds. The stereochemistry of the anomeric centres of the three residues is not stated. It is a partially-defined glycan and a trisaccharide.
22173968	3.1491709 2.950439 2.2123663 -8.538012 0.5988633 -6.029364 -1.8612015 7.407451 -5.2361 3.5961876 4.6406755 -8.181437 0.6051666 -5.1783433 -3.5972512 -6.325264 -2.59785 5.5796766 -7.682814 -1.0631626 -7.2294135 -4.7893553 -1.6740595 -14.865879 -1.886529 9.943971 1.8283615 8.409897 -5.74965 -6.1787663 -1.2711693 -7.4148235 0.62161756 6.7666564 6.05443 5.4935727 -5.3564324 16.046137 -2.4172199 10.892898 -3.8742566 -10.259655 0.63109803 -1.2217338 -10.971235 0.52879715 -3.4070253 2.8894823 -2.2222104 5.76418 8.521471 3.6183758 6.9945745 7.7083154 5.8005815 -7.0886145 2.6399865 -2.9590812 0.63132083 -2.1732848 -1.2377567 -10.637093 -0.1786575 11.339687 6.2364893 0.26356193 -0.5559035 -1.3765742 4.2795267 -3.2026024 0.8741387 -0.97354656 -4.9559913 4.926577 -4.1710386 -0.8967384 -0.8231147 3.8847246 0.34028828 1.3367729 -7.1298637 -5.118156 -0.43477356 5.8226385 2.6260293 -0.17597762 2.1370134 5.578452 9.293253 -4.904265 1.6716871 8.873194 5.069161 -0.5337154 -0.40264088 -1.3126754 1.8919764 -0.8288959 4.416116 7.750275 6.076948 4.1529393 -5.5345535 -1.8164179 -11.0596695 5.444143 1.8944464 0.22580415 4.9523373 9.1311865 -4.662253 7.186176 -8.553898 -0.76407945 1.9924232 -1.1702353 1.007452 2.1055605 5.957251 10.085896 13.244246 2.767957 -8.342457 -1.5104169 2.5890536 -14.222557 6.4460564 10.665366 2.3015037 5.0257783 12.162685 -8.750432 -3.6843593 3.217545 6.312516 -1.9604836 6.038281 2.172244 15.490065 -1.9809184 -6.8056626 1.5924387 0.8202826 7.0496216 11.967516 -15.802849 -5.1403337 11.51 -7.252511 1.7851086 3.7464786 0.05488917 -7.4162645 1.2903538 -5.7570934 4.088276 7.645533 10.387215 14.656624 0.39406165 -12.040336 3.228764 -5.6652727 -8.691601 7.702057 -1.15939 5.3577642 10.167644 -5.2399793 8.403177 3.6286602 7.5665073 -1.2268894 1.0275804 -1.7429421 -1.6613498 13.518387 5.171176 -11.706055 -14.523567 3.8393874 1.2650374 -5.122494 2.1620502 7.306668 4.216317 -3.6286728 1.8182667 5.4015975 11.097423 4.7838454 14.1160145 -3.8778071 -0.24212816 -4.277657 1.9551798 0.99683785 8.408005 5.4428954 0.09685369 -10.24146 -1.2871106 4.361238 5.6439524 0.917685 -9.724321 1.986618 1.622928 0.74408233 1.4175065 -4.9528 -1.1049552 5.0952168 -10.0810375 2.3339987 -3.2312465 -10.020615 -3.3306084 9.014385 -2.6528409 -2.9111414 5.8044186 -6.6002235 5.507015 -19.659492 1.4582788 -3.2127683 0.67754424 -8.560833 7.6333637 -1.3683064 2.00421 -7.7477756 -4.7109346 1.3055022 0.8055729 12.995256 -0.21016371 -3.1087613 2.76295 0.7098006 -3.8660955 1.8916792 -3.2291698 4.1613703 2.2731302 3.3392222 -1.1027266 -4.54668 6.9802804 7.884041 -1.1605285 -2.4784794 2.8035724 0.5336052 -2.2995782 7.348676 -8.6009445 -7.0660815 -6.2558393 2.4205296 -7.3548284 1.0631676 -4.2913527 4.6978846 0.48015028 -0.26664937 -7.899333 8.384357 -4.166778 -7.3991914 -2.3975196 5.3403378 5.4419208 0.3777889 10.924654 -2.890535 -4.991014 4.608819 -5.4594336 -6.5232267 -1.6147163 -3.6437259 -5.427246 9.169768 3.500519 2.1417387 -0.39443043 6.6512046 5.026769 11.99889 3.3759208 5.701695 0.36816156 2.8848002 -7.9059744 6.3206964 -0.65461016 7.3150673 6.0189905	Docosanedioate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of docosanedioic acid; major species at pH 7.3. It is a conjugate base of a docosanedioic acid.
46224601	-12.566925 13.74178 -13.632495 -6.114542 2.5067582 -24.38841 -5.6296697 14.802236 -9.70749 13.374015 14.069233 -36.63457 -6.876488 0.5645461 -4.456866 -19.375328 -8.601876 -1.170436 -37.6067 11.131673 -39.936222 -25.478683 -18.811455 -30.858757 -12.642957 18.059216 16.799671 22.616024 -29.037354 -20.712692 -7.824441 -21.265219 -3.9377801 33.029778 15.413881 19.639202 -19.058514 14.7128315 -19.756739 15.520533 -0.3330062 -10.935378 -5.4451747 4.121625 -38.97981 -6.9495087 11.4976845 10.91152 -6.6476707 28.491966 13.06428 9.774061 17.966345 23.831768 2.9273167 -0.78186214 8.508914 7.065711 -8.20158 -15.723423 4.427182 -4.183169 16.722265 11.661977 -16.692837 -0.98389256 29.80619 24.131168 2.4234588 -5.732269 5.025914 14.460131 -24.392546 -11.362537 -2.5512056 -18.751839 -26.452057 23.56538 27.975115 32.607395 -8.425529 -22.12504 -10.698198 31.1691 9.704232 -9.859734 -1.3737922 12.237004 42.789783 -11.251499 -2.4923573 0.06987615 -7.1119447 13.974097 -15.361995 22.912022 14.062358 -4.309044 -12.510191 17.184124 -8.835902 2.9333854 -33.766468 -0.4816241 18.61213 -5.1134663 -11.174976 -8.3153515 2.8335009 36.988956 -42.934464 -18.327818 -24.701422 -5.2567806 20.44274 -2.7510824 8.583557 7.137128 2.0688655 45.00167 23.836262 0.24465966 -35.912735 -15.700007 23.878378 -35.46761 51.05355 18.193844 3.3363314 33.299217 44.336678 -22.22313 -19.568615 26.932095 29.662563 -10.76625 17.717772 -2.470689 41.689617 20.971842 -16.79991 -16.270948 1.781879 28.998102 40.111782 -21.916365 -16.107903 31.065634 -20.548676 -7.780997 9.264514 -8.66652 -28.020582 1.622815 -0.7874476 -11.552534 36.475178 9.603078 26.016254 -18.365513 -23.843092 6.31106 -42.13286 -12.973031 19.066116 -20.05213 29.667568 17.883062 -25.536156 -13.203345 -5.8388624 25.818968 15.54783 -7.5496593 -7.7135844 -14.07656 34.418304 51.258877 -29.466301 -29.813822 8.244766 11.344167 -17.608795 0.39905837 24.905474 5.0870247 3.445258 16.677156 26.342524 17.132658 28.33665 40.380222 10.72475 -4.5535107 -15.851983 3.633284 17.644363 17.780453 2.4187334 -6.1675158 -15.39566 -35.09664 26.8181 39.954597 0.5365302 3.7696276 8.156017 -0.90121305 9.149689 16.450624 5.228439 1.33171 4.60316 -8.828134 18.279324 7.601671 -10.501744 -11.122745 -9.3745775 -3.1484525 5.058963 -11.766807 -22.61167 8.374866 -38.11308 -19.84979 -1.5204349 6.6419654 -14.29341 11.406338 -8.1397085 16.605253 -13.57872 -3.460802 10.910866 -2.344839 25.594007 0.49671417 0.11396712 -4.9939265 8.690982 -8.837221 -4.7431355 -3.9895904 8.233433 -4.9237537 17.729786 -8.537835 -9.530744 8.115118 37.603775 16.696249 -2.381971 17.004953 -27.608227 0.014581665 26.098118 -22.771046 -2.6460378 -8.474186 8.68135 -26.384087 -16.48335 6.7320457 -3.3039443 -1.5327014 11.176343 14.47249 28.306879 2.760031 2.2031622 -13.924351 -1.2616339 25.582853 32.514996 -7.2272105 8.688816 -2.3773441 5.205643 -19.668146 -37.107113 -9.930123 -16.244192 15.745737 52.98382 -19.202757 -2.1539507 9.415972 40.43591 3.447873 36.354347 -16.902025 36.344227 -14.947889 -4.617266 -28.763523 6.137221 -3.1035516 14.549017 15.088147	Colistimethate B(5-) is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate B. It is a conjugate base of a colistimethate B.
838	-2.3501084 2.3024888 -0.52724373 -2.906538 1.2148037 -2.933611 -2.9968925 1.4257866 -2.7022402 0.67748225 5.1822705 -4.1546965 1.5437541 3.531818 3.648713 0.81860983 0.9135178 -0.20500904 -7.0697727 2.7730045 -3.0198934 -4.423054 -0.12606943 -4.079557 0.04128073 0.5758223 1.2443676 4.4095373 -1.9522862 -2.7479477 0.5765321 -2.0085456 0.9272873 3.2634566 0.78880954 3.9551272 0.362909 2.3615975 -0.7778175 -0.31770527 -2.432337 -0.028303571 -0.393783 -2.8394823 0.07369687 -1.1624233 4.569347 -1.3322566 0.57029414 6.3441877 3.8179548 1.3375354 1.4523314 0.73961943 -0.45492935 0.7068922 -1.1910069 0.3446124 -0.78638715 -1.328824 -1.8497586 -1.5654237 1.5626361 1.8426484 0.2251072 -0.70773363 1.0310764 -0.42451268 -1.3176589 2.4053304 1.9388417 1.9554483 -1.3965867 1.6283144 -2.2695484 -1.2686014 -2.9554064 4.067636 3.9754732 4.797932 -0.41636163 -1.7658883 0.052736115 0.43733555 0.80991316 -2.6407034 0.9450013 -1.0692062 6.5967684 -0.6033466 -1.3165286 -3.7038128 -0.0436375 1.853497 1.7219912 2.5126252 0.40601465 0.4759947 -3.432141 1.0701951 2.019305 -3.247568 -4.6498914 -2.35349 2.7088647 0.11240318 -2.140187 -1.317226 0.8770516 -0.080275774 -2.9541976 -3.7134671 -2.9491386 -0.046450436 4.130914 -2.4869082 1.1800901 0.22169274 -0.6300205 3.3731651 1.23734 0.38818055 -3.6459095 -1.0151767 3.7929316 -3.8197677 2.7338288 3.5482206 -2.4190092 1.6569506 2.2882295 0.2363051 -4.847596 0.519789 3.8542347 1.2328364 -3.1127765 -2.429954 4.1944456 2.139456 -3.0022342 -1.3609993 -0.5547638 2.403101 5.5319805 -6.1082163 -0.91981924 1.221811 -4.460671 1.5547178 3.7381763 -1.5164287 -7.6894403 2.915244 -1.0841027 1.1813965 3.857637 1.5189186 -0.16538997 -4.2424173 -1.2027608 -0.2824672 -1.3148582 -3.09141 4.547145 -0.5625058 5.9504232 2.8372178 -0.5761097 -2.6062887 -1.2159541 1.1687036 3.4250672 -1.5265461 0.28886792 -0.6983172 3.3747134 1.0712008 -4.1928105 -0.94222826 2.367342 -1.7505034 -4.580122 -0.20890482 2.5890322 -0.27247655 -2.4410796 1.2701472 -0.23563147 1.6675535 2.6276867 1.0085045 -0.20330027 -0.79014343 -2.9091568 0.40593073 2.477591 -0.17498389 0.1718199 -1.1285775 0.7276033 -4.058768 2.691958 2.033255 -0.5270972 -1.7675515 -1.0750073 -0.48731905 2.6234918 1.140687 0.24868025 3.0037346 0.07493116 -0.5240338 1.169867 1.0096952 -2.3263035 3.031171 0.21082672 -2.1446812 2.0445807 -3.3723905 -2.2655342 -0.14608254 -5.258072 -0.6273639 3.1978912 0.12787226 -0.5620192 -0.5084411 1.109998 4.7969694 -0.0307222 -1.7999097 -0.58309066 -0.4186747 -0.8317082 0.6898467 0.04134588 -1.6588187 0.7168213 -0.8804843 -0.11857611 -1.4655343 2.6308124 -0.5674457 -0.8698217 -0.6039122 -1.5114177 2.7597194 1.3969135 4.301034 1.92306 1.635739 -3.1895165 -1.0952749 1.7120833 -3.6641731 0.40379885 -1.3257374 0.530053 -2.3574178 -2.5172212 0.41231057 -2.7999296 1.0972556 1.6305877 0.7396721 2.704014 1.7457669 1.8700124 -1.8346822 -1.8284847 3.845621 5.609532 -1.6366757 1.9669051 1.9534012 1.919907 0.2874489 -4.8261967 -4.04841 -2.4386885 3.3788643 5.493799 -2.4515386 1.0896226 1.2653599 4.571974 0.28574654 1.6372479 0.19692154 4.0797486 -2.3090887 -0.17848581 -4.403554 0.8253652 -0.33057952 1.6346275 1.9927838	Adrenaline is a catecholamine in which the aminoethyl side-chain is hydroxy-substituted at C-1 and methylated on nitrogen. It has a role as a human metabolite.
6455477	-4.2210364 5.5018253 0.68298554 -2.5446105 0.4528204 -16.870632 -4.795239 2.0588007 6.3132215 2.1474333 8.139647 -11.930505 -4.49926 16.91588 10.306588 -0.9613706 8.530753 -3.8045964 -23.405582 10.691616 -6.0358486 -12.069395 -3.3211727 -8.294315 -2.0018961 -0.009785965 -0.5720096 11.140161 -2.1518028 -4.07707 1.1212738 -0.5918579 6.744713 7.4859514 8.420119 4.314003 -2.1580634 6.437273 3.0226707 -2.5306816 -5.5284157 3.074404 -3.0689507 -7.769604 3.0282369 -2.7321343 8.259014 -2.1449232 2.9234564 16.386057 9.130479 -1.6381438 6.8027945 4.66255 4.425872 2.9102423 -8.092229 -0.9386751 -4.796977 -2.7118626 -2.2318528 -6.034293 -2.802721 3.6878285 -2.6445847 -1.861847 2.6143122 3.9755545 -2.1926632 1.9749804 4.226301 -0.62512225 -3.922491 3.62134 -2.717853 -7.5441527 -13.84786 16.920607 7.8892164 8.751371 -2.1469579 -8.748624 -2.0713055 0.60948926 3.5046341 -1.45858 2.2582166 -2.0745308 13.843011 -6.436843 -2.1731448 -7.9969525 -0.6663365 0.43914688 3.2478065 -1.2446134 5.7082005 1.908254 -4.459914 -0.6578487 3.1486597 -8.639069 -13.5405445 -2.2002268 9.676311 4.2959204 -0.027290571 -4.179587 3.7855208 -0.22405149 -8.193187 1.3468976 -0.9209906 -1.5008981 14.231293 -8.324046 -1.501498 -0.118143104 7.518034 10.906919 9.517357 1.838826 -10.773875 -4.407578 10.485912 -15.127361 11.582523 8.358406 -12.001926 5.2389803 2.2895708 3.3553965 -12.680016 6.5402427 20.27853 8.73207 0.42137814 -5.8719115 9.662133 14.38915 -7.7635636 -2.5951366 -0.7033857 7.2612805 20.164183 -9.518397 -4.9101524 6.6121593 -11.08505 1.8846145 13.616362 -1.9215136 -19.360424 4.4870076 -5.006055 6.838935 13.993643 5.0172544 7.9217935 -10.455122 -10.384543 1.39181 -5.0666947 -4.26776 13.709462 -4.70454 23.36268 8.039868 -5.649942 -4.5138745 3.8286922 7.199658 10.112218 -4.703873 0.71238774 0.010767385 9.351042 5.600128 -5.5579524 3.3769565 -0.686725 -1.547735 -13.581148 -4.009759 4.646044 -4.668687 -4.3073435 0.512952 0.6320335 0.73135185 7.9049153 0.46730417 2.1851475 3.7497475 -7.391063 2.6192493 4.3291917 -2.1312425 -1.35592 -1.760632 2.5856159 -8.706538 5.066589 8.403166 1.1587523 -0.87747145 -3.8351564 -1.5209944 4.5319877 5.5476117 -2.3070035 5.3952417 -3.601296 -1.7991129 2.2098072 4.417603 -2.1831176 6.059635 0.79412955 -7.390874 1.3255911 -9.589253 -5.8014145 2.058611 -7.0412354 -6.3465023 5.1024613 -2.3651335 4.7872314 -4.785424 4.4774847 10.502624 3.8218386 -1.6007552 -6.535402 -0.58695126 2.4071321 0.76737344 -6.162191 -5.2270675 -0.93073606 -8.059874 -5.8130927 -0.6868309 6.1035495 -0.4557449 4.4770966 -3.700557 -3.6861124 1.1609561 1.6760672 7.3744245 2.0625544 2.7179403 -0.92039776 2.945776 2.4629931 -13.094192 -0.6796116 -5.1054654 -4.2417226 -8.617656 -3.986468 5.4256015 -7.2315297 -1.564522 2.0640144 2.3747447 4.048618 5.1430187 5.5093656 -3.1449845 -0.36589283 11.925587 16.780876 4.6794133 4.9141126 2.4711423 5.8909283 0.80512744 -9.393611 -9.061157 -5.9750876 6.299383 10.474639 -9.394803 1.3938515 -2.232227 13.25633 3.7987862 1.5454037 -1.0011313 15.551583 -2.7398026 4.9675727 -10.238319 1.5659935 -4.0064707 6.0111732 6.2316265	Isorhamnetin 7-O-beta-D-glucopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 7 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-D-glucose and an isorhamnetin.
5665	0.17095104 2.2929835 -1.2123256 -2.08344 -1.5098062 -1.8316504 -1.4343435 1.824052 -2.2460976 2.3133018 0.93278384 -3.1216555 0.8841495 0.811467 -0.95528096 -1.831439 1.9049022 -1.0509782 -3.6419759 2.1093888 -2.0501974 -1.8811611 -1.826402 -2.9298842 -1.6157172 0.6118542 0.9405651 2.3199959 -1.8156208 -2.4386408 -0.9934002 -0.7945027 0.09540062 2.984738 2.658132 1.515515 -0.99007094 3.0249333 -0.25927183 2.641725 -0.96234274 -1.063201 0.32049146 -0.12360981 -3.2916293 0.03269306 -0.8852278 0.24561377 -1.4712343 1.5681483 1.7827917 0.55996853 1.2557905 2.2601602 0.7209888 0.6910364 0.21043955 0.41379532 0.23779541 -1.4101113 -0.14453039 -2.5698147 1.5215127 4.34868 -0.91977626 1.3528378 1.4455353 0.23313087 1.2544572 -0.55930805 1.9615588 2.0672781 -2.2984006 0.23931596 -1.1756501 -0.5723107 -1.9887108 1.7061273 1.214261 2.7573483 -2.465661 -1.3741666 0.19611996 2.6456583 1.325371 -1.3168164 -0.5410217 1.2760667 2.4259129 -0.54984635 -1.2915126 1.6320465 0.46513924 1.5881957 -0.3243987 0.20561041 -0.28591537 -1.1777749 -0.8014823 0.6601402 2.0376494 0.40745935 -1.8124405 -1.6240906 -1.8163321 0.532093 -0.8730476 0.11070782 0.24998839 0.94670063 -1.0891827 -0.9471649 -3.2825449 -0.34092933 -0.98358536 -0.87747175 0.14405388 0.8759304 1.206621 2.7407963 1.1373502 0.4421303 -1.6620704 -0.4451887 0.101435445 -1.9914792 1.5228767 2.0484943 -1.3796971 -0.44065747 2.691646 -1.5987371 -1.8195152 0.53938454 1.7859287 -1.336262 -0.6084384 0.33505034 5.4250174 -0.57001066 -1.014596 -0.47306758 0.9245521 2.6718216 3.398638 -4.1974506 -1.4884075 2.449839 -2.9169066 1.0967636 0.04809016 -0.89079535 -3.6905088 1.8756745 0.90621287 0.44280505 1.4773692 3.6185236 3.3327103 -0.6838015 -2.9653456 1.3830289 -0.47132868 -2.0398588 0.6792547 -1.2025666 2.8117669 1.8870811 -0.55037624 0.73882246 -0.92510647 1.5718775 0.2654079 -0.41986075 -0.16355005 -0.5523373 5.0542088 1.4881151 -1.8113596 -2.8334694 2.1336386 -1.0502847 -1.759929 0.2746395 3.9307137 1.0589107 -2.964415 -0.6531259 2.0864875 2.0519054 3.629536 3.1541731 0.06676738 -1.5306069 -1.0526639 1.6601719 2.436419 1.3387156 2.022816 -0.5556423 -2.4216769 -0.47895768 1.7088656 1.3680586 -0.5637754 -1.9271843 0.7776848 -0.62215066 1.9611627 0.6756386 0.4779775 1.7535455 0.14189997 -1.8193048 1.948537 -0.7591586 -1.6693141 -1.4119662 3.0525596 -0.22473696 -0.81219655 2.4755237 -1.7847027 2.711934 -5.7838106 1.166695 -1.7583458 1.1434969 -2.3719573 1.7445483 -0.06937883 0.6209268 -0.6066891 -2.398482 1.1790344 0.33736235 2.9389777 -0.63706553 -0.92796534 -1.4087605 0.25880033 -0.035490274 0.93785894 -1.1434964 0.49348617 -1.0994706 -0.73031604 -0.9723332 -1.7306036 0.88209796 2.3580868 1.0036108 -0.9169387 1.1145047 0.7249147 -0.13995987 3.5332174 -2.317719 -0.6997039 -0.85686517 0.4406134 -1.857681 -0.9656294 -1.7280618 -0.07642734 0.9367172 2.7179804 -0.269566 1.9597956 -0.8741869 -2.8130953 0.17463203 1.4872428 1.2950041 1.0860877 0.2753516 0.14248082 1.2086911 0.04623881 -2.1732337 -3.9404163 -0.25099075 -0.53327066 0.05469226 1.8213527 -1.112145 -0.80329204 -0.21461257 2.1672542 0.38234156 3.2383714 -0.5242099 2.4499578 -0.3521232 -0.46655473 -2.3845365 1.0489335 0.69889295 1.3248364 1.9985657	Vigabatrin is a gamma-amino acid having a gamma-vinyl GABA structure. It is an irreversible inhibitor of gamma-aminobutyric 664 acid transaminase It has a role as an anticonvulsant and an EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor.
136181836	0.11389007 3.4573488 -1.466716 -3.3179739 -3.5216496 -4.134166 -4.419107 3.636287 -5.2246494 5.2930827 7.2858486 -5.612648 3.09225 5.507288 2.746024 -4.655981 3.5516737 0.4505183 -9.327904 3.1091726 -5.754859 -2.0917335 -2.2028103 -7.206332 -3.6236596 -1.4510084 0.56094325 6.7497025 -3.3116302 -4.9452724 -2.5720537 -0.83360356 2.8442097 5.129314 2.799895 4.19002 3.5225902 1.8839259 1.5997235 2.2772052 -2.52317 0.21627374 -0.08168346 -2.7142212 -3.8321896 -1.1858299 7.2028694 -3.568291 -2.573504 3.2049375 6.9555736 0.74839836 2.991361 3.9592495 0.7918124 1.7717022 -2.537881 -4.530363 -3.9216614 -0.53263795 0.81842005 -2.7460618 1.2813723 4.3031507 -1.3462952 2.3295465 0.74883974 0.41429904 0.12152964 1.2403995 0.7041764 3.5280843 -6.0200787 0.6908995 -2.6782646 -0.82393134 -5.5897846 4.5028424 3.4637234 5.6208286 -0.54431796 -3.7360492 1.462239 3.083341 -1.0981964 -2.137201 1.3855535 -0.28751606 5.7905707 -1.0678427 -2.059795 -4.6954923 0.084586784 0.93302387 -0.31079113 2.2426126 0.8619206 -0.84358895 -3.5039687 0.9431271 0.5379786 -2.17482 -3.3529193 -3.2544723 2.1044228 0.322348 1.0934565 -0.78803176 2.0731957 2.474549 -3.5709026 -3.0672834 -6.9766145 -3.668823 3.1906924 -2.8298507 2.270935 -0.32276073 1.9882236 6.147958 2.4378364 -1.5086439 -4.1999807 -2.1946704 4.85177 -6.6745796 5.9233494 6.9426565 0.6578975 3.065307 5.564208 -2.0619156 -7.257482 2.1831517 4.8812084 0.9536318 -1.6105123 -4.425926 4.945945 3.0661983 -4.035949 -1.0790854 1.8127984 6.7038574 10.348382 -7.2263784 -2.890515 4.153526 -6.5889897 1.4262747 5.8852086 -4.3566747 -10.938641 1.966456 -1.7005893 -0.23678508 2.7777114 2.2932098 2.256889 -5.8397775 -1.7229269 1.1215566 -3.3994067 -3.5126078 4.2043605 -3.540418 10.626481 4.772358 -1.8767021 -2.3134763 -0.11045648 1.1199496 4.346832 -0.96504045 2.9213629 -2.8850605 6.517681 1.3701177 -4.4160814 -1.603308 7.7659535 -3.1581092 -4.15083 -0.7730034 3.542602 -0.37117356 -5.9908304 2.9671032 -0.3267124 0.65517986 8.35409 1.3326577 0.07296561 -2.7464337 -3.3846252 1.018827 2.7406802 -1.550437 0.92247564 -1.3357179 -0.9629859 -6.6524386 2.5317197 4.3183556 -1.5756952 0.14480372 0.7870352 -2.9669564 6.263072 2.1698184 -0.5490377 6.644578 2.9450104 2.1632905 6.01163 2.5639439 -2.8758595 3.968646 0.3763485 0.1771872 2.7340062 -8.264374 -4.058706 -1.6060628 -9.995946 0.41113573 5.742855 -3.8514895 0.16191182 -2.2685776 0.8789729 7.5523896 1.3258946 -1.5111203 -0.6959855 -0.33439714 -1.0813508 0.17385611 1.3672209 -1.4810416 3.0024476 -5.3002524 -3.293044 -1.3127984 0.57387406 -1.4075546 3.3668804 0.009844715 -4.6419644 3.1154504 3.067391 7.050523 5.1723456 2.0250552 -3.6632702 0.6322806 3.4372542 -6.745219 0.3030369 -5.3050485 -0.08947447 -2.374214 -5.736785 0.96281385 -5.633833 -0.2569881 -0.40652817 2.1925375 3.5705545 3.7746096 -0.28736275 -0.8910609 3.6108017 8.083897 8.77008 -4.857831 3.509399 5.131235 -0.64008725 -1.3668497 -7.22913 -5.505714 -7.116122 4.3075905 6.2891865 -2.3884745 2.19419 -0.72862273 4.849772 1.2177714 5.211574 0.8027893 6.576142 -3.6089094 1.9122586 -4.4235587 0.29623377 3.310519 2.1078937 1.7418947	Benzylpenicillenate is the conjugate base of benzylpenicillenic acid. It has a role as an allergen. It is a conjugate base of a benzylpenicillenic acid.
132282060	2.483641 5.7446933 2.2958398 -0.73043025 -4.720198 -12.349326 -1.4830208 -0.33411503 9.395981 7.2179747 2.0740814 -3.0669541 -6.0472245 11.627596 4.1465592 -0.5557747 13.344902 -6.113071 -21.93839 8.905153 -5.782979 -13.909997 -10.009763 -4.4349923 -13.31268 0.8545983 1.8387061 12.459826 0.40063906 -4.7542 2.8863654 0.5231813 3.0857346 10.871273 18.245613 0.23959608 -0.9473925 8.003955 -1.7625482 -0.9765518 -10.668676 3.291713 3.5905356 -0.6900687 -2.044715 -1.9109997 1.9999104 2.3972552 -2.0374796 16.621145 7.6882014 -4.306457 9.524011 0.23789644 11.155189 7.348604 -3.4529464 9.653892 -2.2910404 -1.353517 6.9549255 -9.392792 -0.52200466 11.782577 -3.4866183 -3.194056 4.361108 3.3572469 2.6183357 -8.630842 -0.9604555 4.6077633 -9.367716 5.2426286 4.2480536 -4.1088095 -13.0955 13.371498 2.080394 2.975576 -7.9802465 -4.886845 -1.2789779 5.518157 4.0452538 -4.1720433 7.8005295 -0.59945524 10.009441 -5.2297015 -0.08101633 -1.6668191 0.106115155 2.837922 -2.3683848 -0.7116273 6.8298616 3.105944 0.7147294 -2.9044342 8.484542 -3.3864553 -10.15487 -0.434218 8.415957 6.2382607 -3.0726798 -0.31157953 1.4670663 6.774997 -7.6134143 3.7117956 2.621031 -3.3692203 11.494989 -8.048746 -5.794016 2.2203388 10.938568 7.4313784 6.672361 2.9283214 -8.041693 -4.514016 5.540666 -19.67008 12.505832 6.600142 -11.116522 10.23866 -1.6641816 0.59921145 -13.167406 10.292093 18.454803 3.9243546 6.0465527 0.52217716 13.297615 12.181219 -8.110025 -1.3918864 3.3858619 5.029432 15.73451 -9.1748905 -9.008697 14.0439625 -12.526492 1.5479958 3.6756334 1.119436 -10.204828 6.0025463 1.8334272 4.6224246 11.503348 10.605598 16.549555 -5.4487805 -13.795232 2.287355 -7.5736876 -3.4603848 -1.0431702 0.5576769 23.188164 8.411221 -8.037154 -2.7114985 6.981531 11.145911 4.452849 -3.5233054 -2.5449803 -0.16448614 10.213872 10.050175 -2.463601 2.9195092 -7.8996577 1.202898 -9.512058 0.97959733 3.8758829 -2.826092 0.8354036 -6.5857725 2.502317 -1.111608 7.555095 5.3453817 3.4335802 2.134758 4.183023 8.105507 4.121243 -1.3597829 3.784834 3.452257 0.9340519 1.0068521 6.2360845 11.712246 2.726425 -0.06467858 -1.2033759 -1.9708291 0.76788354 6.3300004 3.669899 -1.3705658 -8.296585 -5.3844013 -2.3329675 6.9745445 0.42680198 -0.6080404 4.6205907 -2.5911548 1.559204 -3.308858 -1.9982563 7.0211234 -4.7854395 -8.948895 -8.084627 2.1208746 4.756188 3.3888245 1.3577133 1.2311568 6.293028 0.79906845 -0.8290556 1.2399197 10.143708 0.5556948 -9.955756 -9.488555 -3.4500308 -1.8371351 -1.8496542 -1.562967 5.314691 2.7657633 0.75897515 -3.874099 -3.7397888 -3.1262436 2.7368205 5.2087383 -3.3224669 5.6362023 4.9226336 9.179491 2.3363342 -12.989529 -5.126075 3.2691658 -8.669351 -0.62050986 -0.77746284 -2.733561 -1.4219091 -4.9706054 6.946202 1.5692078 8.240865 0.13033748 -0.56261575 -1.0323557 -0.47831035 2.9779797 13.600837 8.496847 -1.5284984 -1.8229392 3.1931143 2.4081528 -5.516877 -4.129223 -3.2686882 1.234933 6.233037 -8.967559 -11.33093 -6.173641 12.564512 5.7553487 4.5555887 -4.4372754 20.60408 -0.6773593 1.427315 -15.017461 -0.46280047 -1.788418 5.4432993 4.7810826	Linalool 3,6-oxide primeveroside is a disaccharide derivative obtained by formal condensation of the hydroxy group of linalool 3,6-oxide with the anomeric centre of beta-D-xylosyl-(1->6)-beta-D-glucose It has a role as a Camellia sinensis metabolite. It is a disaccharide derivative, a glycoside and a member of oxolanes.
8885	0.145237 1.2416679 -0.032030202 -1.7144217 1.7205689 -4.300376 -1.3258815 2.11791 -1.2711375 2.0376678 3.8856735 -4.596989 -0.88718116 0.4014864 1.3385441 -3.0194244 -1.2098961 0.91933113 -6.5775948 1.3465552 -4.237908 -2.4876273 0.11163385 -5.460448 -1.0461581 1.2791605 -0.7048625 4.101756 -4.2690125 -1.8370453 -0.3993118 -1.6696001 -0.8885856 4.0844264 2.9203131 3.3248672 -3.0819564 7.211155 -1.587936 1.067655 -1.3649279 -2.7897468 0.87427235 0.37552822 -4.6836996 -0.3700081 0.7929677 0.07120331 -0.35574615 5.237522 2.7132673 2.2033036 3.9434755 3.1209998 0.8056706 -1.1048026 -1.3480501 0.21500975 -0.3075276 -2.5596068 0.14619336 -4.3607635 0.3278527 4.6701894 0.40799075 0.6623914 0.13190965 -1.31774 1.770764 -0.097064376 0.8977746 -2.1988893 -1.2140709 1.9848266 -1.2790047 -1.1322241 -2.5340323 5.083319 1.7566731 2.2475533 -1.3731169 -1.618605 -0.32302493 3.418155 0.41560164 -0.80482745 -0.6088215 1.7567685 6.271872 -2.1214867 1.0540975 2.2222235 0.27136683 0.096842274 0.47269934 -0.4032046 3.4380581 -1.7986484 2.193875 3.8895435 0.09389133 2.4700973 -3.492745 1.1080103 -2.8952415 2.5715652 -0.012923211 -0.7427602 1.5481447 4.026749 -5.8018875 2.360606 -1.916841 -1.582063 1.5001369 0.23241666 0.060036074 2.8421764 1.4425052 6.126628 6.014908 1.801229 -4.4709635 -2.705353 2.8272982 -6.2194524 5.282092 2.6799693 0.078775615 3.3365564 4.9200516 -3.7028332 -1.9032556 3.9318926 2.8542223 -0.24540134 4.2976756 0.3075484 5.4870644 1.0712441 -4.475022 0.7134874 -0.5714613 0.7024399 7.1345825 -5.151432 -3.6965737 5.778004 -2.8469577 0.5456805 2.799895 -1.390231 -0.12731889 -0.18402554 -2.1331751 2.4368749 3.2846305 3.4312499 6.596637 0.167878 -4.094449 0.47137335 -4.48202 -1.0838009 3.4958787 -0.021285407 4.055968 3.4703114 -3.551978 2.1370504 4.6065946 5.351354 0.7800602 -0.001456365 -1.6286024 0.5455919 7.580337 4.266094 -4.520111 -5.57662 -0.79269415 3.6373212 -2.7342181 0.6442801 3.5418785 3.167895 -0.24531123 0.26459658 2.5704248 3.3166604 2.014402 6.3549557 0.47283646 1.7953827 -0.20551512 -1.0164376 2.1122413 3.0132482 1.4195788 0.3962298 -3.9656284 -2.953922 3.4795423 3.5047724 1.53686 -1.2756116 -0.5821555 0.3391422 -0.21231449 2.495732 -3.6513789 -1.3126276 0.8925991 -3.6520028 0.78907895 0.64931816 -2.1108363 -1.7405587 1.6107651 -1.8397983 -3.1308422 2.0235624 -3.858512 2.573869 -6.412797 -1.2100059 -2.4407055 1.5466056 -1.0191094 3.2392967 0.0054336935 3.0980089 -1.3961042 -0.9771077 -0.16944784 0.2701935 5.8684664 0.4970306 -4.7165437 -0.32803196 -0.06770556 -1.4989077 1.7340703 -0.5837493 0.71048415 1.7565107 3.5748742 -2.686893 -2.4380598 1.7547948 1.5165756 0.7857132 0.46438128 0.9816549 -0.59581804 -1.206212 2.0251994 -3.9117398 -2.733323 -2.0465298 1.209558 -2.535781 0.51470435 -1.8767265 2.7561889 -2.0868702 0.42176145 -1.5800548 2.3178816 0.39372256 -1.638979 -3.0587864 0.4954004 2.8419225 2.945727 4.07551 -1.4956074 -2.8614428 4.77313 -2.2036607 -3.2759888 -1.4622192 -1.7870641 1.1434158 6.3076777 -0.80204797 2.4429755 -0.95865184 4.9111223 3.0028985 5.2770715 -0.86691374 4.6497087 -1.2433101 1.5398843 -3.9130135 0.771095 -0.32656926 3.551938 2.7826214	Octyl hydrogen sulfate is an alkyl sulfate that is the sulfuric ester of octan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It derives from an octan-1-ol. It is a conjugate acid of a n-octyl sulfate.
138756155	3.7344759 6.354512 0.7600528 -4.3491635 -1.8808802 -5.139701 -4.879056 2.2066963 -6.6764307 4.7914953 8.3554535 -5.1069465 3.7887218 1.8916403 1.7531214 -2.6683004 3.7936096 3.0304456 -10.037964 3.07957 -2.416983 -3.7963123 0.07386616 -7.617319 -4.816538 3.186176 4.040245 9.081803 -4.4368844 -5.099014 -0.49382994 -2.6972008 -2.5368311 4.1267266 9.267332 5.75593 0.38033023 4.507915 -0.1789745 3.5045066 0.8499749 -3.6447585 -0.5496274 -0.39817092 -5.108193 2.6475973 -0.5810992 0.6121044 -1.601856 1.6264902 5.0609097 3.9316618 2.7603579 3.543728 0.52206916 -2.79275 -1.5471019 1.7404585 1.4115235 -3.7772765 0.54187095 -5.4856963 -0.0037911031 7.066529 1.2737079 0.73796713 2.0387697 0.103161246 3.4348516 -5.653333 4.3219366 -0.24083374 -5.002 0.64523023 -1.5888063 1.5644487 -4.619604 5.609949 3.0130625 3.1431723 -3.541205 0.24709623 1.4305297 7.2793865 1.0302868 -2.2341757 -3.0601444 -1.0788653 7.2031994 -3.6774404 2.381938 1.3347039 4.810088 -0.6700236 -0.90876657 1.2959691 -0.8070303 -0.5310918 -0.6938633 2.1768756 3.6560082 -0.09902631 -4.338833 -1.9424062 -3.0669358 3.981429 -1.9215866 1.7531775 2.2536368 3.8243594 -3.2950165 -0.5038041 -7.8734183 -4.4696884 0.12673868 -0.25712895 -5.3027015 6.2569485 4.192229 7.081222 7.9234886 0.012672514 2.3238313 0.71064556 5.0802493 -10.533331 6.270685 8.120218 -3.8500288 4.8798466 5.915845 -3.3875628 -4.2871404 2.0850503 5.552053 -3.7557585 1.4650154 -0.17650935 8.862589 2.568618 -1.1544862 0.83281505 1.483998 3.589901 6.002473 -10.810752 -3.453179 5.3812213 -4.1012635 -1.0185281 -1.7069056 -1.8593557 -6.394356 2.8588698 0.613055 -0.531512 -0.24793671 6.021083 8.984099 -1.9899585 -6.9788947 4.8464527 0.72252095 -3.7245233 5.5531187 0.39563233 3.346339 6.892719 -2.0565722 2.861287 -0.554749 8.037043 -0.9007049 2.0783665 -2.483981 2.34927 8.6423435 2.9332275 -4.2501297 -4.5090017 1.6830541 0.21505994 -6.506944 -0.46771002 4.385343 2.4704852 -3.9666975 -1.5509169 2.1174772 4.0564194 2.4939284 7.652266 1.4602501 -2.3150165 3.3753884 4.3625107 5.6195965 1.2138551 4.213794 1.4074651 0.8973737 1.5556073 0.8890585 -0.22551523 1.4569349 -2.9025106 1.3534629 -4.3392653 3.4977374 -2.0277882 -0.9782486 2.0330644 5.218792 -5.088906 3.3671565 -2.0802853 -0.042983457 -4.5813546 4.0387754 -2.598985 -1.6447552 6.021237 -3.7341156 3.3173862 -9.201733 3.3895426 -5.6671686 0.78302264 -2.0050342 4.5359054 2.5260315 2.1156638 0.30278826 -2.589477 1.8921157 -2.7263095 3.7482135 -3.105799 -5.5750046 -5.6115804 -3.0419931 -1.3419712 1.3786842 -2.9216568 1.2718431 3.8258567 -2.5437052 -0.5389055 -3.5630128 5.7131505 5.222408 1.6075974 -0.15785679 2.2974207 1.3794761 -4.3295803 6.6595387 -1.2970122 -5.1217847 -3.3231401 3.089665 -3.7656212 -3.0956974 -3.3990715 0.9896251 3.0870688 7.0726814 -2.0925446 5.021448 -1.9145038 -2.219328 -2.2128491 -0.25478 1.617739 -0.25173286 7.4649243 -0.96799403 1.4986289 4.1479964 -2.8350782 -5.9152794 4.740864 -2.1529286 2.1230156 4.393317 3.9166672 0.55190575 -1.449193 4.797625 5.1866083 3.9189281 0.9170621 2.7644346 -1.7955028 0.5949782 -1.5229217 0.56814826 1.5107592 2.3671832 1.8564287	(2E,4E,6R,8Z)-6-hydroxytetradeca-2,4,8-trienoic acid is a hydroxy polyunsaturated fatty acid that is (2E,4E,8Z)-tetradeca-2,4,8-trienoic acid which is carrying a hydroxy group at the 6R-position. It is a long-chain fatty acid, a hydroxy polyunsaturated fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a straight-chain fatty acid.
71581231	10.256739 27.014643 6.7493577 -15.093207 7.779624 -30.611816 -8.230425 20.419224 -5.697496 20.86033 27.633312 -23.890623 3.942624 6.208571 5.742327 -12.840394 10.141229 9.411037 -46.34003 14.393276 -22.14821 -20.697556 -17.579521 -33.101772 -20.836954 17.854202 6.093853 32.20844 -14.903904 -20.939878 0.67195314 -7.8525357 0.5464417 21.75319 33.210815 17.771097 -0.46835116 37.007328 -1.7582821 13.139363 -11.761297 -14.356291 -7.107952 -9.894868 -32.364197 2.26831 4.684484 3.6997755 -5.4307513 17.515184 31.134075 7.2797494 22.029362 19.68869 23.189816 -15.866489 1.8870648 -1.1580973 -5.8763103 -18.114195 2.991779 -27.261595 10.085813 34.72496 2.5875845 0.12665871 5.37589 0.94812864 11.62735 -5.9932866 4.0138345 3.2990825 -26.143768 15.718903 -2.401569 6.3886023 -20.431164 20.00607 10.259013 8.9858055 -16.508776 -10.068338 2.215606 23.000944 5.382585 -3.2482522 12.972553 7.9158025 32.426174 -22.068668 -0.51144856 6.44357 19.493555 0.4091553 -7.448039 -3.5231116 14.6740675 -2.8415802 11.52401 12.888648 17.239655 13.836618 -19.565372 -3.087831 -14.390615 6.5202327 2.8002682 1.8113315 15.166634 34.311134 -24.186934 2.779545 -26.848383 -7.3923225 13.50242 -1.583937 -10.075921 11.087312 22.284506 28.154661 37.039227 2.2007935 -26.692715 -0.52964556 21.402475 -47.231567 39.80218 32.66019 -7.110899 33.614994 29.25429 -12.008416 -23.210634 24.243383 37.839825 -5.669772 14.591216 2.4774706 44.540882 19.097961 -8.818876 -3.836375 7.6388383 23.4203 41.045437 -45.23297 -14.237773 41.678627 -35.796963 3.8966908 18.033594 -1.4255688 -34.724754 7.7318993 -14.74571 10.950908 23.321478 34.307976 45.568058 -14.911433 -29.206387 7.6632996 -27.165142 -18.885353 21.960756 -8.142884 34.191162 27.433315 -20.945425 8.003629 9.569287 22.752346 10.984143 -2.8811398 -0.19912614 -4.502611 43.137646 14.020074 -17.828094 -17.417566 3.0622253 0.6712887 -13.238215 -1.4096237 27.067522 7.660177 -6.8717847 -5.860681 10.089049 10.76236 18.348068 28.75379 1.7074255 -6.8911514 -3.5587535 13.672102 7.9646015 5.6288786 6.650227 1.3938336 -14.44206 -9.689629 16.75651 16.7783 7.4778275 -8.282318 3.5291586 -7.3307495 13.427188 10.685608 -2.4695058 6.0943265 11.313618 -12.107464 4.8460197 7.454013 -10.276611 0.7413819 23.698994 -8.22968 -9.650065 5.289336 -17.124569 14.197333 -42.77757 -3.1141412 -16.375578 -0.017730422 -7.394665 8.414467 3.8759902 14.792359 -12.635369 -12.67451 1.1583117 2.5637438 34.10669 -5.757506 -13.512782 -8.653102 2.961938 -3.8708332 2.0462425 -8.44869 13.269226 4.9809675 1.7413838 -10.7367 -10.124158 15.400603 25.719805 7.994689 2.9221838 3.7104194 1.71628 1.2746562 16.549158 -28.55221 -18.209291 -11.343317 1.1935906 -18.079561 -7.817313 -9.101141 12.478333 -2.7607083 14.518802 -6.6476135 20.810696 -11.007793 -9.363526 1.2612067 13.56992 1.9076927 18.652273 25.034252 -8.355004 -15.056221 11.908939 -5.6582513 -8.362113 -1.7551823 -13.371244 -0.56053114 23.342934 0.36057103 3.2068563 -11.030363 19.07318 5.181912 23.27615 -1.2949145 21.682396 -5.498756 9.393169 -22.418146 6.2311087 8.498613 10.116982 12.70067	(21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA(4-).
56629677	-3.5619962 5.9109297 2.7685945 0.028684244 0.8213787 -20.82657 1.5664139 -0.23620817 11.028966 5.0449023 1.6594878 -5.5556364 -8.883342 6.1492114 6.314796 -3.8373911 4.1428456 -8.344723 -22.705593 11.588225 -7.2147913 -14.294716 -9.951456 -5.545403 -7.5081196 0.6067221 2.3579135 6.5605392 -1.0137893 -4.847848 1.1187688 -1.7609595 2.3609543 9.751907 14.158444 1.8550813 -5.634729 10.093398 1.6786758 -0.66058403 -9.333148 4.2325263 -0.069827735 2.5913527 -4.175282 -0.3565263 0.8694677 5.354546 -2.0893455 20.28617 6.6390567 -1.4476494 11.1633 3.1537666 12.508847 1.6294987 -5.4463515 9.672392 -3.9918394 -3.5457938 5.394649 -6.8439155 1.0680993 5.004197 -7.8601036 0.6894971 4.7325287 3.746321 0.1622309 -5.824785 1.8249465 3.260951 -8.417078 3.2255368 -0.7486409 -7.2856574 -16.650045 11.523306 1.3788822 4.0507255 -7.1438293 -7.419113 -5.108288 3.440776 4.73762 -2.748903 5.8826103 3.2846618 8.471367 -2.4166522 -0.8844249 -0.25857288 -2.098665 4.616808 -1.3198137 -4.1796684 10.485146 1.1862694 -0.8188435 -2.2097685 6.148298 0.101317324 -13.768767 0.18876794 8.32995 3.1311102 -2.8529646 0.30789518 2.3928275 4.578968 -10.315782 5.480074 3.871709 -2.5714118 12.712239 -8.253372 -3.2256982 6.0158825 8.032173 10.153554 9.330854 3.3114133 -11.258673 -5.8690796 7.6589737 -16.488935 16.033274 6.512187 -10.645329 8.022061 0.81551224 3.6641467 -10.8502035 16.302765 18.056465 3.4988196 6.4799924 -4.0379853 14.938265 12.469202 -8.677965 -0.44192046 3.266662 3.646247 21.994642 -7.0429606 -8.143578 15.333701 -10.990015 1.2709441 8.837814 1.6720302 -6.634182 2.0103781 0.60324585 5.4126697 16.963448 8.257058 18.36483 -3.405467 -16.499063 0.97390956 -9.668664 0.79712844 4.954399 -2.8747773 25.445005 6.2326818 -11.798245 -0.62480855 9.161983 11.001631 8.68073 -1.7040877 -3.3382373 1.1322132 14.093373 13.960262 -2.9838636 -2.4100952 -9.47703 4.8462987 -9.385933 0.89652246 1.6969128 -1.5889966 2.6628728 -6.5640244 4.270587 -0.3399203 7.3810225 6.0397143 3.9596443 6.9756556 0.68399185 5.1025515 3.999264 1.4074025 1.3334116 1.5692828 -0.7660583 -4.336717 7.018316 13.179095 5.176787 0.49787432 -1.5661495 1.3550591 0.6974193 8.960624 0.4789409 -2.3276467 -7.290161 -3.123148 -3.6278493 7.7040496 -2.2654362 -1.2182559 3.409968 -5.8105893 -3.4645436 -0.39879796 -2.8548207 9.536885 -3.6310315 -9.870067 -8.095728 5.171029 4.5042567 5.5272703 0.18521391 4.5562944 2.2166343 2.3660872 -2.2118273 1.0887033 10.550273 -0.55372816 -14.496663 -5.8643074 -2.6078691 -1.275409 -0.57823414 -1.7943236 6.3691807 2.3679671 3.5877433 -7.2920856 -3.566901 -2.2455544 2.8789153 4.238325 -5.1620636 4.909614 3.9792545 6.688786 0.52011484 -13.629632 -5.342365 3.224412 -5.5178638 -6.5738935 3.1990833 -0.7241986 1.1305041 -5.516181 5.847309 6.20364 8.642069 -0.82029206 1.1332686 -0.44274488 0.7382648 3.5606444 15.3277855 11.980459 -1.3158807 -6.9817886 8.086526 4.8403435 -1.6699679 -2.323447 1.8694724 2.311767 11.608898 -10.047567 -3.2141995 -3.4172952 12.826705 3.7810767 7.5196166 -7.3861127 17.365187 -2.3667262 3.3364289 -14.347432 -2.8195872 -3.4145598 9.472031 4.061036	Beta-D-Galp3S-(1->3-)-beta-D-GlcpNAc is an amino disaccharide composed of 3-sulfated beta-D-galactose and N-acetyl-beta-D-glucosaminyl residues in beta-(1->3) linkage. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
25755601	3.0069776 6.8389106 0.9497251 -6.444608 -1.1821 -5.863755 -3.954658 3.7605395 -6.5567374 4.7696915 6.7984676 -7.7135587 1.2732177 0.3298284 -0.39845496 -4.0097895 1.360776 2.8583703 -8.896207 2.2592888 -5.162824 -4.370611 -1.1754954 -9.827751 -4.084445 5.6979446 3.2710378 8.878381 -4.9212027 -6.232486 -0.81948197 -5.4476805 -2.5820305 5.912336 9.189809 6.144547 -1.0454601 8.314442 -2.7528563 6.566873 -0.57206607 -7.007198 -0.54913974 -0.9659247 -8.762839 2.3652115 -1.3512567 2.1663306 -2.1510382 5.0603633 6.6110234 3.8074903 5.7539783 5.3074746 3.357091 -4.1902213 1.6608633 0.18967485 0.033135712 -3.5867083 0.14855549 -9.594127 2.0040874 9.779093 3.18768 0.84879637 2.1441102 -1.8020806 3.1118178 -4.799624 3.1154213 0.72741795 -5.423094 2.3031623 -3.3081784 2.3349423 -2.7931168 5.5325184 2.6937828 2.2666407 -5.4900484 -1.3887826 2.0993423 6.4678917 1.887594 -2.769492 1.1808168 2.3540666 9.132354 -4.402561 1.2017409 3.0927575 4.3971047 -1.8398463 -0.61332405 1.3931803 -0.74745804 0.053889357 1.1853414 3.3498585 4.5666313 2.0146327 -5.5038157 -3.5242662 -5.578562 4.239412 -2.4194107 2.1408188 2.452607 6.839085 -5.534492 0.34652126 -9.262686 -2.4864378 0.33743566 -0.21339357 -3.9081838 4.8889766 5.5659685 7.9516454 10.674972 1.9218037 -1.7533369 0.32299826 3.9680998 -11.980071 7.137883 11.1807165 -4.273568 5.2739525 9.768146 -4.80879 -4.327369 2.0140948 6.313301 -4.183919 1.7884934 0.70968497 12.17142 0.1828423 -3.737458 0.21664767 1.6014849 6.2628098 8.04507 -12.713973 -2.1652715 6.689116 -5.5905714 1.042847 -0.296732 -1.4185994 -9.330949 2.6975734 -1.8244525 0.75591564 3.281265 7.9649444 10.860111 -1.4018238 -9.3462715 4.492826 -1.5089877 -6.13175 6.4834228 -0.8513672 4.347794 6.0145593 -3.8339052 5.3404016 0.37677 8.061127 -0.8593742 1.4245551 -1.6645058 0.37799674 10.53187 5.0276785 -6.7874403 -9.80842 2.094259 1.4925617 -5.880388 1.475776 6.45722 3.0162787 -3.4525259 -0.14667715 5.13709 7.679607 2.7453618 10.962898 -1.5202403 -1.5914575 0.24389087 3.7019205 3.8768756 4.1239552 3.671788 0.5346851 -2.2759614 0.7746518 2.5050287 2.1745794 2.908599 -4.797797 0.6067648 -2.2792351 3.391775 0.45922446 -1.7968144 1.0494875 3.7763026 -7.175766 1.5040166 -2.1726348 -2.8203433 -4.711149 5.658116 -3.782545 -2.577063 5.6955705 -3.541733 4.5094404 -14.97893 2.049 -5.489296 1.2647154 -5.0988417 5.4177113 2.0262501 1.6181172 -2.162762 -4.916075 4.3182454 -1.5823357 8.867611 -2.2619662 -5.33955 -3.506289 -1.0543749 -1.2555348 2.0077283 -3.3234468 4.3477936 2.7431684 -2.003901 -0.6515541 -4.4968343 7.0877905 7.6022906 1.5177433 -0.7868949 3.9608917 1.4311395 -4.009451 8.503014 -3.167865 -5.8631506 -3.0687046 4.205822 -4.473984 -1.8250971 -3.2350717 3.6163173 3.4108672 4.275347 -3.4972656 7.4637938 -3.2775407 -2.6595116 -2.10661 0.5740417 2.2513685 2.450689 8.939879 -0.20733422 -0.288272 4.7677574 -3.550431 -6.1297865 2.988539 -1.9977385 0.61973953 8.011814 3.9283907 -0.04341446 -2.5953033 6.0436616 4.3321095 6.3087153 2.5283458 6.073399 -3.0883338 1.053882 -5.923717 2.0640929 1.0151219 2.7472477 2.8177552	5(S),8(R)-DiHODE(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 5(S),8(R)-DiHODE. The major species at pH 7.3. It is a monocarboxylic acid anion and an octadecanoid anion. It is a conjugate base of a 5(S),8(R)-DiHODE.
54675782	0.14088412 7.0386205 -6.9329543 -3.8165622 -3.314033 -9.959111 -6.2795353 3.0055735 1.5657306 3.5230618 5.9521914 -10.137305 -0.90663934 11.373908 3.3438315 -2.5023708 10.135879 -0.9595625 -17.84262 4.4159813 -1.7328941 -9.849946 -2.6408 -3.2811985 1.3687698 -1.658736 0.24992053 10.480348 -3.2760587 -5.728033 -1.1674646 -2.1611283 4.1961923 6.950473 4.713946 3.2039158 -2.9778345 4.5006843 -0.6837305 0.17036963 -3.7637243 2.8311822 1.3995254 -9.457506 -1.0827317 -1.1868173 5.122186 -2.7932804 -0.88601947 7.306863 6.255463 -2.4627614 2.4005766 5.2308383 -2.1646004 4.490463 -7.739421 -4.8917174 -5.259214 -2.8460565 0.13801026 -1.8100885 -3.331558 3.8067968 -5.5000157 0.3148047 3.7961764 9.350386 -4.404293 6.298733 3.9506476 0.76886034 -5.910079 -1.7283019 -0.7292153 -6.7251644 -6.215269 10.328274 9.725635 13.091884 -1.3593824 -6.7259183 -3.1026692 5.1774116 0.37778503 -3.0460086 0.7186537 -3.082155 9.111052 -6.1328144 -1.472549 -3.0869937 -2.4728155 0.5737714 -2.8645482 4.085585 0.66431135 0.97651434 -6.471092 0.2816888 2.7395148 -10.578287 -12.87432 -0.9541522 8.709151 0.08784486 1.2748741 -4.407983 -2.0330663 -1.5628142 -4.415121 -0.954757 -1.9165342 -2.1220841 12.142211 -5.1353774 5.1756315 -1.87099 2.6635246 10.281028 2.5916543 -0.9871326 -8.201903 -1.5565901 6.5139084 -7.538572 7.9010644 4.2057905 -4.347184 4.120401 7.6098633 1.2759033 -10.407962 1.8237532 15.429959 4.481986 0.9882966 -1.0184057 6.7542424 11.486884 -3.109675 -4.858539 -4.3888803 4.766306 9.035009 -4.3074613 -5.082191 4.3731546 -8.363664 -0.64073056 8.799168 -2.329071 -17.652376 2.7104545 -3.7920299 0.7573113 11.158334 2.9317489 -1.679678 -8.466341 -5.2208424 1.3578054 -3.2818024 -4.428108 5.830105 -7.1255474 15.548271 6.1031346 -5.411989 -7.4995875 -3.4696364 3.4071064 8.149806 -2.9226146 -0.87801284 -1.7445849 4.936161 2.852861 -3.385035 3.1174986 2.9289134 -2.9616964 -10.969231 -5.34981 3.082365 -4.4526634 -7.043506 4.138038 1.6978534 1.4542915 6.805697 3.1185942 1.34339 0.18764468 -7.6725993 1.0803558 7.204971 -3.1337962 -0.93224293 -0.22436732 -0.2600156 -12.262329 1.8872136 6.2805214 1.8623694 0.9899611 2.9711337 -2.1444042 7.517177 4.2265673 -0.4040075 8.466061 -0.056772165 -2.119823 5.272339 1.4330962 0.23348473 4.364311 -0.69471955 -1.031702 1.0501283 -9.054189 -3.9607446 1.2944534 -7.2370186 -3.9272804 4.0897503 -6.3887243 1.1895342 -4.52656 5.2360687 6.969135 1.7857255 -1.0591496 -3.8986056 2.021443 -0.59170103 -1.9844143 1.5337017 -5.749937 -0.47755763 -5.9270897 -7.3984485 1.2258704 -0.9517044 -5.4704294 2.8466556 2.3785625 0.20491965 -1.5309386 4.7299657 4.0422745 -0.91263044 4.1294756 -2.1318946 2.3997018 4.493438 -6.8443165 4.731025 -5.029636 -0.77058196 -8.81546 -5.884023 2.4608502 -5.8174615 0.68976194 2.4187176 3.6640427 1.6262722 2.4626324 3.9600933 -2.5447214 0.8367829 12.624068 7.362697 -2.2500715 4.1821284 7.0125117 -0.16754659 -3.8529963 -11.73626 -8.929068 -4.438495 5.081122 4.658928 -9.3400545 0.8986069 2.0513048 9.236554 0.93684226 1.4370921 -1.6914133 10.273545 -0.64387393 -0.05989729 -7.9502115 6.2922273 -0.7062286 3.996768 7.225702	4-amino-4-de(dimethylamino)anhydrotetracycline is a member of the class of tetracyclines that is anhydrotetracycline in which the two methyl groups attached to the nitrogen have both been replaced by hydrogen. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a tautomer of a 4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion.
86289754	0.7103762 7.158634 -0.6905508 -5.28398 -0.31790927 -12.89482 -5.403459 4.709821 -0.9744809 3.656105 5.7275424 -6.938063 0.6235846 6.392476 3.267578 -1.3964548 4.7941203 1.7869654 -18.180433 7.7240148 -7.0625753 -8.346295 -2.391423 -11.400146 -6.072372 1.7112912 0.7618441 14.245174 -4.025927 -7.4143043 -0.4954408 -3.857837 0.98788553 7.024734 12.172266 5.7486243 -1.1438015 11.404485 -2.3894553 4.042426 -4.493321 -0.02734955 0.13837194 -3.9783003 -6.542187 -3.0322127 2.4631906 1.110631 -0.15209734 9.560139 9.333073 -0.65560645 6.585902 3.4162629 5.0383186 -5.405091 -2.849598 -0.014954239 -3.5066779 -1.6421804 -1.3435934 -5.4776826 0.14680369 11.112035 -2.839827 2.6888874 0.5597576 2.5383143 3.7995536 -4.6907983 -0.09684563 4.897257 -8.875373 4.191793 -2.5872867 -1.5311006 -12.004187 10.563587 5.174993 10.529994 -7.2885523 -3.303291 0.567425 7.1046176 0.33816674 -4.6834993 2.1591578 -0.86311835 12.323409 -5.4936705 -1.556772 -0.284576 2.6335347 2.3193524 -1.5089748 -0.748165 1.3136756 -1.406615 -3.0939057 -0.18491705 2.8460279 -1.7347403 -8.973561 -4.027906 2.4706993 4.1968646 -0.49986908 -6.3151655 0.7801595 7.5027156 -4.4652386 -1.9970168 -6.7415895 -1.9720395 9.355541 -6.066945 0.80456215 6.590462 7.190295 10.445099 9.054655 0.7126151 -7.5603275 -1.9079939 8.437247 -18.569332 13.29776 10.892155 -5.2210865 5.9922295 9.848089 -3.8745406 -13.250905 9.128029 13.438721 1.8660986 1.3281257 -4.0602446 11.280406 10.568803 -6.1038866 0.08915056 -0.8582998 5.8464036 16.329796 -13.524873 -5.85083 10.885795 -11.387293 2.6801872 6.8881507 -0.21930039 -14.609524 3.5413022 -1.3527038 2.4294987 9.796646 6.8967633 13.520622 -8.5235 -12.247733 2.461563 -5.8281765 -6.1822534 5.220843 -3.8583655 15.463723 11.457187 -8.247193 0.39642838 1.9982662 7.849057 3.5487738 0.9789697 0.03681773 -3.0020394 11.3462105 6.689352 -8.87788 -7.265678 5.409717 -1.1107494 -8.603358 0.124017864 7.4070997 0.39853278 -7.098296 -0.12194783 1.6832972 4.270821 9.559752 7.2606797 0.24600877 -1.8323364 -2.1001415 2.7711408 6.4352283 2.3110461 2.6365628 1.82616 -2.4460294 -4.9031854 5.5869064 7.1059027 2.5494447 -1.7538928 2.7266767 -2.0223384 4.937964 4.2390265 -1.6142794 2.7022517 -0.44394678 -6.360795 3.6826875 2.1604493 -3.679488 -1.2063476 3.5871146 -4.799629 -1.0286322 -0.26766258 -7.249979 3.0615125 -14.472383 -0.1160762 -5.052864 0.76827407 0.6978847 3.3903787 3.1535902 6.5892735 -0.34658855 -2.337492 -1.6173168 -0.18640581 8.319434 -0.7842402 -6.2417235 -3.1241274 -2.0648634 -3.8741853 -1.6664358 -0.6694494 2.9948416 -0.25584885 1.4079354 -1.6290758 -6.0679913 3.2920196 7.3730345 3.9476004 -1.2778233 1.3103931 -1.6510112 1.290983 6.4715176 -11.465644 -1.7009004 -2.6422365 -2.5833263 -4.2410865 -5.2670383 -1.6348515 -1.8963666 -0.528144 3.4790215 -1.687531 6.40805 -0.66641486 -0.5059297 -3.8185914 2.1302288 6.934672 10.125621 4.914173 1.0026864 -1.4826401 2.317683 -2.925595 -7.7563863 -5.220675 -3.6275005 4.3629527 5.347087 -3.7634103 0.5944544 -3.880897 8.3524065 1.9991388 5.616332 -0.9874371 11.872423 -4.2333207 1.8353888 -10.152193 1.7950971 -1.3339851 3.811691 6.549946	Icas#19 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,11R)-11-hydroxydodec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#19 and a (2E,11R)-11-hydroxydodec-2-enoic acid.
1256	2.4069338 2.6049242 -2.4922676 -2.125052 -2.6007159 -1.9194075 -3.5551844 1.2698867 -0.029604554 4.4902067 0.07678458 -1.5551354 0.6608623 4.5998306 1.0845896 0.25531048 4.3539605 -1.6680722 -1.6134913 3.5363524 -2.7439728 -4.2458215 -5.853376 -3.2257762 -2.6635041 -0.50885874 1.1753882 5.7686806 -0.53101385 -2.160182 -0.10865043 0.27451643 -0.05909022 2.0846205 3.767446 0.4302773 0.3553172 2.7253942 -1.2592834 1.4110544 -2.339083 2.5413256 5.79407 1.0454528 0.17634793 -1.6917833 1.4297094 -1.9671494 -2.3474894 2.2385757 4.0533834 -2.4225929 1.9817688 0.64376724 2.210747 1.7542535 -0.33372125 1.74243 0.22250225 0.11239804 2.0991774 -2.2184815 -1.5816911 4.1981544 -2.1217854 1.8342115 0.26612684 0.35968208 1.3852036 0.53442246 1.5222498 3.2269063 -2.3432772 -1.6167452 0.4728101 -2.883708 -3.28026 2.2966297 2.658835 2.0405142 -3.5020914 -1.9173245 0.39272198 3.1166253 2.3478055 -3.3200498 0.84062856 -1.4140033 5.670059 -1.5387872 -0.2866009 0.71192586 -0.4007228 3.3493462 -1.6606741 0.38141724 0.16195534 -2.494504 -2.6148674 -0.87469655 1.8341063 -4.0854683 -4.8953643 -1.2086359 1.4186437 0.15444045 -3.923715 -2.7156026 -1.1453416 2.6631234 -1.4179713 -0.022866994 -0.21418852 1.4313209 1.4951679 -3.1823146 1.0153512 0.2506286 2.9450312 3.5791028 0.78481233 0.3889962 -0.5097194 -1.2659228 2.1365433 -4.1308713 4.2305408 1.8236908 -1.9317886 3.0046527 2.9614835 1.9611533 -6.5995574 2.6003935 5.289897 1.3014433 0.95055264 1.5819117 5.902448 3.7406688 -2.4533863 -0.5580848 -0.540574 3.401664 1.4281703 -5.388703 -1.2283251 2.2295902 -3.8058672 1.9443603 -1.9080898 -1.2697333 -2.926778 1.5720087 2.9537034 -1.3924644 3.3463902 3.3081172 2.5603068 -1.5329382 -4.044182 0.39690772 -2.2732246 -2.5223002 -3.194582 -2.6368322 1.9737953 1.1676183 -2.4101925 -0.42923677 -0.8458382 -0.20726196 1.8364083 1.0437819 -0.48227647 -0.70526415 0.9503632 3.9593375 0.2516656 1.1199944 2.11602 1.2862023 -2.0829484 -0.88591367 3.0838168 -1.1911656 -3.6203825 -0.1400993 0.20716944 1.033578 3.8661966 2.336821 2.5928814 -1.1326395 -1.6663772 0.20971227 3.1247663 -0.08231519 1.1924764 1.21529 -0.51165986 -2.1835532 2.3640347 4.022835 -0.49233675 0.67966557 2.365541 -1.1490335 1.5453581 3.7789717 0.2452792 1.1255945 -1.8106856 -1.6447731 2.2912977 0.84186965 -1.2641941 -2.6554592 1.3345681 -0.5877367 1.7826453 1.9709672 -2.8296754 1.5027397 -2.2588673 -1.2740979 -1.1793914 1.9061426 -1.052942 1.2279774 -0.75792766 0.07722953 2.2633846 -3.315874 1.9900556 2.405112 0.7626433 0.028954968 0.05848933 -3.000784 -0.9424233 -0.91729605 -1.5036995 -0.19346085 -2.4840045 -1.7194648 0.9601233 1.8622024 -0.9656161 -2.005218 1.7661363 2.211034 0.3659077 0.6698624 -0.002497837 2.148586 3.8155031 -3.5286078 1.9400703 -0.579585 -3.4714274 -0.91020423 -3.0805025 -2.2158391 -5.217808 -1.3952392 1.3756028 0.1150734 1.451472 -0.46060815 -2.1736944 1.0887733 -0.025118656 4.381804 1.4121255 -3.7915041 -0.7408609 -0.15515192 -1.6987436 -2.106439 -5.7182636 -0.3089105 -0.46562287 0.104802385 -0.24482822 -5.315126 -2.9890788 -0.5077822 2.087189 1.1943713 1.984421 -1.2156107 4.2596226 1.1636536 -1.6514877 -5.5456624 1.6498424 -1.3133318 0.62608325 3.6427295	Perillic acid is an alpha,beta-unsaturated monocarboxylic acid and a cyclohexenecarboxylic acid. It has a role as an antineoplastic agent, a human metabolite and a mouse metabolite. It is a conjugate acid of a perillate.
11778601	-0.4651949 4.2602324 -1.3855176 -4.10248 -0.73830074 -7.136561 -5.94474 1.5726044 -3.272447 2.0892534 9.47832 -7.004084 3.7066426 9.237042 5.9807234 -1.5800643 5.28305 0.24304372 -10.460214 5.662357 -2.3519297 -3.8098722 2.281465 -6.7944527 -0.5125702 -1.6659385 1.7794793 10.069479 -2.7936747 -3.4449453 -0.44399494 -2.0155828 3.0142288 3.8579006 2.0965326 5.487397 3.4872515 2.3110275 1.2406486 0.013735469 -1.2229059 2.0244234 0.03555876 -7.021198 0.76353025 -2.7274225 6.8034782 -4.7251067 1.1761051 3.783206 6.9406266 -0.12746413 1.6598496 3.4433317 -2.0593693 0.66427577 -4.9534516 -3.140535 -2.5767574 -1.1173307 -1.5285157 -1.209864 -1.5468085 3.1346781 -0.99308634 0.42230028 -0.17989044 1.7274797 -0.16706198 1.6449214 2.9489148 0.47082293 -3.6409607 0.22412997 -3.0745597 -3.4861524 -7.257222 8.410642 7.3604445 8.492328 0.9377544 -4.0402846 0.11520587 1.1115081 -0.3341011 -2.4371219 -2.8205714 -4.5330696 8.2029505 -2.3070724 -2.354442 -5.171185 1.7397848 1.3010433 1.3803294 1.5012323 1.59243 0.48578408 -6.266302 -0.024830818 0.76605576 -6.8570037 -5.671111 -2.531672 1.6139508 2.239921 0.0041738153 -5.7885513 2.915518 -1.7209029 -2.196377 -2.5919504 -5.451836 -2.9742224 5.3182893 -3.2899237 2.0904717 2.1217535 0.55851555 5.812112 3.70068 -1.0298632 -2.2476723 -2.2444208 7.7185054 -7.988189 5.074502 3.9208436 -3.3251274 1.5353535 3.54647 -0.17634615 -9.060266 0.5131273 6.842337 4.101745 -2.5144336 -4.934644 3.6131647 7.173996 -2.4719453 -0.13506785 -2.9159458 3.521886 8.858908 -9.156483 -2.3311 1.0922874 -4.71829 1.1142155 6.7810326 -3.9536235 -13.223407 3.4791656 -1.5372138 1.7631243 3.0498285 0.57439405 1.6913664 -8.124781 -4.1962748 0.77459115 -0.5934317 -2.8741782 7.605782 -2.1401422 8.954428 6.7296576 -3.0096805 -4.124197 -0.6742276 2.5489764 5.4889026 0.055047177 1.6885912 -1.8548474 4.9720473 1.258106 -5.157278 0.50417936 6.3836374 -2.0039666 -7.635915 -2.913958 3.0531154 -1.8334248 -8.161129 2.5300384 -1.701966 1.5581404 5.288984 -0.25157276 1.471014 -1.6104915 -4.0013027 -0.10032715 5.2912345 -3.184883 0.8004643 -0.3688504 1.4365828 -6.338287 2.4911215 3.1013563 -1.2753022 -1.2091156 0.5539464 -2.9105504 6.5845933 2.087045 -1.5306609 6.5324583 2.190336 -0.9129483 4.451245 -0.37314102 -1.3276049 2.5364451 0.42953467 -2.8008559 2.5623775 -4.3620043 -6.9450774 -0.30959588 -6.353526 0.61567104 5.8152447 -1.3131373 1.0844971 -3.1328835 4.385268 9.771885 1.419991 -2.8386564 -2.5267174 -0.7034259 -3.6640954 -0.7804071 -0.88716793 -2.714674 -0.29565355 -3.3774686 -2.4611995 -0.8525456 0.7765802 -0.55454326 1.119494 0.102947466 -3.304996 2.7158499 0.3457731 6.06752 3.4092941 -0.90910375 -3.6054206 -1.6743319 3.4584668 -4.0506554 0.9949595 -5.480207 -0.7980937 -5.567757 -5.8490105 1.8513898 -6.2057843 1.3251405 0.2923482 1.6027945 0.26483583 3.6020198 2.4029107 -3.2439342 2.3054402 8.337027 4.937359 -3.4532008 3.7292137 6.9529247 2.1015134 -1.1241045 -9.419999 -3.450067 -5.7726016 6.202169 4.21784 -3.066336 5.119549 0.12065942 4.416466 0.5484522 1.1563379 1.6676447 4.579494 -2.0737982 1.5057302 -4.2135215 1.7188016 -0.2619397 1.7235696 4.354918	2',4'-dihydroxy-3'-methyl-6'-methoxychalcone is a member of the class of chalcones that is trans-chalcone substituted by a methyl group at position 3', hydroxy groups at positions 2' and 4' and a methoxy group at position 6'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a member of resorcinols. It derives from a trans-chalcone.
5236	0.59706354 0.91851395 0.48574457 -0.8918273 -0.79590446 -1.5014049 -0.89930254 0.6182415 -0.6169467 1.0231085 0.98863155 -0.7146791 -0.458714 -0.085576534 -1.2740995 -1.0485346 0.5193125 -0.5462152 -1.1173031 1.3146092 -2.6565516 -1.328746 -0.7051735 -1.7550464 -0.86595196 0.93625736 0.9641811 1.0162499 0.07557732 -1.4186594 -1.6264738 -1.3515089 0.46082827 1.8702047 0.40188867 0.6062553 1.0381496 1.6809866 -0.4896814 2.2834733 -1.4445668 -0.479154 0.63323283 0.07103656 -1.4348643 0.63954484 0.31699315 -0.73710024 -0.5272859 -0.35327017 1.7884741 0.8161037 1.031512 1.1030648 0.680138 0.60358804 1.4599192 -1.1236964 -0.6085042 -0.43698096 0.72634757 -0.5073314 0.098063655 0.34494978 -0.13045424 0.30713084 0.84726006 -0.10597328 1.122922 -0.13876572 0.36848497 1.3662513 -1.2643467 -0.5824761 -1.5955663 -1.0345794 -0.13362168 -0.22955868 0.32338735 0.21923573 -0.09256083 -1.644714 -0.7087481 0.017377958 0.87515026 -1.0724312 -0.43683684 2.0048218 0.59277964 0.3536262 -1.2876849 -0.029722273 0.030073978 0.64322823 -1.0636181 0.61173224 0.77998793 -0.62820584 -0.5383333 0.24604098 1.2863369 -0.35460705 -0.3469058 -0.9330306 -1.839591 0.1336352 -0.54727525 -0.05192046 -0.0665061 1.2893794 -0.91790617 -0.14577621 -0.8156023 0.042490855 0.063100606 -0.42038542 0.26591292 0.0631448 0.31359196 0.33376783 1.8155055 -1.096412 -1.2876725 -0.79820335 -0.4750193 -0.9522373 1.4415222 1.5865738 0.1103862 0.28732708 1.7919216 -0.7260035 -1.6003313 0.6438016 1.1804596 0.92634755 0.42484072 -0.40753257 2.2058737 -0.3996008 -0.124302424 0.37718302 0.12963986 2.047823 1.8960042 -2.4573073 -0.27044368 1.1752495 0.10565662 0.4494581 -0.042179115 -0.5538246 -0.8527096 -0.12903973 -0.27506715 -0.031335413 1.9146492 1.0911342 0.73961174 -0.012488656 -2.0485387 0.44021702 -0.16861284 -1.128311 -0.41075587 -2.2201936 1.6467472 0.34005973 -1.4730847 0.8687324 -0.37827355 0.267713 1.4026531 0.61141145 0.91723 -1.0813762 1.8918017 1.0332778 0.06268509 -1.3063829 2.168011 0.42608798 -0.93394315 0.33895522 1.1552761 0.12776273 -1.8612691 0.9147163 0.931985 1.4980013 2.50143 2.0849025 -0.07100273 -0.92676115 -1.2580669 -0.01578641 1.2373213 0.80250835 -0.33161956 -0.10638883 -1.6590252 -0.02083067 0.37862492 1.5804354 -0.60609967 -0.31561044 0.33496267 0.57457685 1.0356299 1.1650981 -0.53257096 0.09007886 0.20784885 -0.03768532 1.825509 -0.18518642 -2.22145 -0.7782252 -0.33133397 0.31848744 0.3306437 0.14890906 -1.3362353 0.34500992 -2.2269 -0.73272574 0.2868735 0.8007062 -0.9885596 0.1383271 0.49349806 1.6581237 -0.9302904 -0.9762754 0.91064644 0.6478549 1.1752642 -0.05456941 -0.22244364 0.11673677 1.0878435 0.14158414 -0.8285109 0.4632067 0.9351788 -1.0870811 0.6366476 1.3752973 -1.6357621 -0.6295369 1.7849646 0.9232615 0.17492154 0.35968083 -1.0126987 -0.048866 1.6644698 -0.92869496 0.5430556 -1.0598153 0.61892366 -0.92954934 0.24528435 -0.33467153 -0.4075355 0.09566489 0.16659291 -0.50535476 1.1047763 -1.0047756 -0.19957438 0.7595823 2.171614 1.5466752 1.9738475 -0.36517608 0.48607314 -0.69952154 -1.3873396 -0.7884242 -1.4288462 0.21993704 -0.90748626 -0.50288945 1.1630579 -0.064246476 0.13510367 -0.407401 0.100125745 -0.013678491 3.22466 0.41700333 1.2156091 -0.82708484 -0.1752527 -1.8463705 -0.23769239 1.0083596 1.8873439 1.1348774	Fluoroacetate is a haloacetate(1-) resulting from the deprotonation of the carboxy group of fluoroacetic acid. It derives from an acetate. It is a conjugate base of a fluoroacetic acid.
5270	2.8431919 6.6802654 -1.111373 -2.22474 2.596064 -5.5338993 -7.8466845 4.7445564 2.434952 4.50367 4.900576 -7.304003 -2.1574662 8.13186 3.0053992 0.7257385 2.9048567 0.035695955 -9.056712 2.903964 -5.4017444 -1.4110531 -8.887645 -1.739594 -4.5554776 -0.4448847 -3.0511029 6.1541963 1.1495509 -4.9143114 4.011666 2.5691135 1.6064248 1.616571 6.8165884 -1.464544 1.5201256 3.889452 1.6321902 -4.240583 -3.8960261 0.20168003 1.3597916 -0.5118684 -3.0953326 -1.5687714 2.6557431 -1.0665452 0.38308418 1.8592794 4.655062 -2.3289533 2.3179188 2.8151064 0.90347636 -0.4218082 -0.1028045 -1.7999504 -3.0821614 -3.5830872 0.56336045 -2.603847 1.653119 2.2876425 -2.3202188 -0.9615697 -0.14851415 1.113262 0.8153958 2.6358082 -1.3632703 -1.2527089 -3.2468257 -0.62614614 -0.99773633 0.9782994 -2.9762528 6.5012593 4.186268 2.4440076 -1.5993152 -2.553059 2.6888855 5.5187893 -0.69056726 -0.80392945 3.960014 -1.2177274 5.879736 -6.5069995 -1.0239446 -3.7210214 0.31106186 -1.7423156 -3.183489 1.1557643 -0.6185725 -1.2302631 -1.7205054 -0.5443228 -0.50975835 -2.2867706 -4.645702 0.40154985 4.471923 -0.565643 1.788353 -1.3760821 0.06657792 5.750202 -3.8604546 0.12980732 -1.249064 -2.275226 7.946028 -2.6231508 0.8506563 1.4425386 7.377407 4.305845 4.780482 -1.3709326 -8.850656 0.03697681 6.3953347 -4.0516887 10.360459 2.540452 -0.48659855 4.260754 1.1202054 1.3956538 -7.1414766 6.175285 8.864643 1.5951661 2.271622 -2.021472 5.4647365 6.128333 2.8666344 -1.6514432 3.4593258 5.17209 4.4336896 -2.719803 -3.0942228 8.414145 -7.5540752 0.07330501 4.5014277 -0.857098 -7.5897975 0.2290746 -2.2628388 -0.42491633 5.342937 4.234631 4.515883 -3.5294917 -0.078924 -2.2768493 -8.486728 -3.4082403 -0.9123792 -6.115328 10.216694 2.9974036 0.085718475 -2.281819 -0.64233506 -4.040688 6.4236646 -4.609503 2.7166877 -1.6161318 -0.7954459 -2.092043 1.9010191 2.4383957 0.22750397 -0.34071204 1.3245318 -3.1319017 7.154234 -1.1466868 -1.0151325 -0.7809776 -1.2557698 -2.480315 8.734366 -1.4822744 -0.43737072 -1.6685997 -3.594261 0.50886333 -3.101912 -4.396388 0.51392734 -0.78144914 3.5356295 -2.209319 3.1872127 4.4506755 1.7237307 2.4414387 2.1403618 -5.125178 4.1706076 3.9015872 1.3276128 2.953705 1.1396426 6.7944365 1.0650423 5.4604907 3.9509573 2.1419957 -2.740963 -1.4440235 2.1734905 -12.105057 -3.8479545 -1.2019255 -3.2409766 -3.6968465 0.7875853 -4.3965693 1.6378796 -3.9881668 -2.611158 2.5836253 0.8186157 0.29139346 0.034192584 2.5276167 2.4177616 1.0514213 1.4999673 -1.9113479 1.0167814 -6.1984124 -4.990189 0.72862107 0.7754389 -0.30734026 1.8591795 -1.419584 -2.2532563 -2.8435843 3.7078664 3.50332 5.399915 -0.6259439 -1.2337728 4.304095 0.025780186 -7.9921117 -2.1056578 -3.8603055 -3.4584515 -0.2632197 -1.5607262 3.424345 -2.3123305 -2.1373243 -1.9376755 1.0465146 -0.8431303 3.0396342 0.5468543 2.214971 2.3018036 0.611185 8.696989 -3.6715868 2.7290273 -2.2829392 -3.6153395 0.226867 -0.51457566 -3.4694178 -0.1665772 1.2741255 0.9110475 -6.156589 -1.5063562 -4.4052362 0.15116632 -3.4848168 2.048483 0.3561897 4.2900195 -2.7979712 -0.26148158 -4.6980095 -0.26952356 0.99509305 -3.2605114 0.89889187	9-(tetrahydrofuryl)adenine is a nucleoside analogue that is adenine in which the nitrogen at position 9 has been substituted by a tetrahydrofuran-2-yl group. It is an adenylate cyclase inhibitor. It has a role as an EC 4.6.1.1 (adenylate cyclase) inhibitor. It is a nucleoside analogue and a member of oxolanes. It derives from an adenine.
66582309	-3.6902473 10.064434 -2.6297839 -5.764674 4.414989 -9.745711 -17.691177 3.1434047 -2.9076843 -0.81384057 11.868836 -9.105149 0.11947406 8.218309 2.729099 2.0098014 -0.46046263 2.3174999 -17.534521 6.9860525 -10.877073 -4.3621964 -1.0150318 -9.336876 -2.050728 1.4788045 -4.7587633 11.089035 -1.7419157 -6.7707434 -2.7477095 -6.0192733 8.957705 5.704034 -0.6333918 8.639123 6.0128117 2.7777097 0.40152365 -1.5599501 -7.262298 -4.427367 4.1390247 -6.4806423 -4.4966125 -3.8455703 11.316016 -9.70035 -3.4399118 3.0909867 9.2860775 0.4280936 10.865401 3.9615114 2.0804448 2.082009 -5.04554 -5.1563764 -9.087265 -0.4642383 -1.889 -1.1876345 2.4613667 5.693766 -0.8809125 2.3972967 2.131234 2.8227146 -1.0297081 4.747026 1.8791015 6.8686223 1.3568826 -0.18015966 -5.343639 0.36576265 -1.6632379 7.497481 12.54141 9.07091 3.0969393 -4.724474 2.0151362 -2.7515674 -2.6329162 -3.615201 2.3545716 4.064565 13.895056 -0.41717267 -2.567243 -9.086893 2.237916 2.7884865 -0.7319234 5.260501 -4.0188084 2.4260843 -9.05285 0.9391575 0.7014272 -1.1540684 -9.620461 -5.866237 1.4600487 0.029410452 1.164625 -3.2118483 1.8458902 5.421155 -4.7352233 -11.590169 -4.700006 -4.4195614 6.83267 -4.3626833 2.367268 3.7421107 0.23061657 6.062925 5.5887203 -7.83426 -9.230329 -2.9241958 7.5401344 -6.1406307 9.033106 7.2433133 2.3032112 2.055695 4.15733 -3.0667562 -12.013147 8.332222 10.4750595 6.7790318 -0.45998242 -5.151674 7.40367 4.1269817 2.726714 1.2928429 1.3332875 0.7585008 10.76342 -15.503094 -3.418323 9.224548 -10.24402 0.9016999 10.690736 -3.9198909 -11.303716 -1.2676532 2.4750853 1.6380795 10.328048 1.0166475 -1.6038352 -6.544813 -0.59028035 -2.1190002 -10.801327 -5.535133 2.8274333 -8.650562 19.466644 5.8261504 -5.833331 -2.3179286 -1.627527 -2.0215864 11.256146 -6.5659747 6.498327 -7.954855 7.540771 -4.61979 -6.747433 -0.09452715 6.94895 0.86228967 -7.1639204 -5.1090736 9.694022 2.412316 -9.598596 5.3884716 -3.4139192 -1.3938153 15.809398 2.2226684 -2.2681794 -4.0028524 -8.146094 -3.385608 1.8619826 -6.7457404 -3.369065 -4.332887 3.6266067 -12.634978 5.708563 2.494199 2.182274 2.7685523 -0.982706 -3.6034172 8.527621 2.7405405 -5.777636 9.81123 5.45322 4.832523 4.6033354 0.22514045 -4.494623 2.1921494 -3.5375288 -1.546656 8.221441 -16.136168 -9.005898 -3.842668 -6.806314 0.5007113 8.300409 -12.662479 4.6407557 -7.0376177 4.7468243 12.361424 5.3278766 0.38435733 -1.3529538 0.9278495 1.1305509 4.0622983 -1.5210061 5.857608 1.806292 -9.879898 -4.92003 4.6697865 -0.48670554 -2.612979 9.557698 1.7911731 -9.362379 0.7841547 3.396191 8.210578 9.072061 -5.327348 -8.709077 -4.2265744 5.5620117 -4.6495867 0.21173333 -8.247366 1.3061002 1.1023017 -3.1179879 6.8530655 -7.5427876 -4.312192 -3.3286245 1.2791313 1.9772322 6.223165 3.457777 -4.511829 3.3719087 11.05723 20.10751 -7.303799 6.0873103 4.9638195 -5.45026 0.5945327 -9.438941 -10.19599 -7.0341625 7.908404 4.794869 0.45730382 4.100173 -5.022807 2.3417017 -2.5893261 4.803553 8.1589575 4.891134 -10.763356 9.32595 0.09289742 1.2243638 5.1149254 0.83110434 1.9848212	(R)-miconazole nitrate is an organic nitrate salt prepared from equimolar amounts of (R)-miconazole and nitric acid. It contains a (R)-miconazole. It is an enantiomer of a (S)-miconazole nitrate.
5281759	-1.2103214 5.8344755 1.9105058 -2.5235827 0.17401302 -14.23158 -2.9960237 0.9753284 3.112684 3.2105038 5.8622966 -7.240713 -1.8927305 7.2133484 5.6115346 -1.3571444 4.8854456 -3.0653138 -16.74971 8.460509 -4.2939687 -8.774347 -3.6187332 -7.8618784 -4.6116295 0.98024535 2.38329 8.5092535 -1.2203957 -4.512528 0.49913028 -1.1620367 3.4632223 5.922199 9.433269 2.7685335 -0.15997094 5.791288 2.1712666 0.35761803 -6.055005 2.3070605 -1.0689757 -2.5967498 -0.5641141 -0.121457584 2.9485364 0.8021241 -0.20224348 10.380709 6.3155937 -0.39415163 3.8287408 1.6521882 5.173503 0.6846447 -4.792717 3.5328069 -1.3224076 -1.6512568 0.14832224 -3.3497205 -0.66435814 3.5845146 -3.1873052 0.08545557 1.707659 2.2397337 -0.2807049 -3.954831 3.0553474 2.5761263 -5.1238074 2.279076 -1.6546811 -5.0578365 -11.283714 9.956146 3.682812 5.310938 -2.4182034 -5.717945 -2.3207014 1.6736407 2.1800663 -2.164565 0.49626285 -0.29993987 7.068396 -3.7109687 -0.78949237 -3.8403535 0.7564273 1.7466596 0.50258136 -2.5976515 4.22245 0.6201577 -4.3434267 -0.9897376 4.7678967 -3.3519351 -8.874894 -1.2862402 5.2695017 3.3776348 -0.770406 -1.2965152 2.656262 1.1580352 -4.007069 1.1712824 -0.80363727 -3.6820498 9.937017 -6.1843853 -1.724222 4.232696 5.4679303 7.2092896 6.9558897 0.43536377 -6.280364 -3.1472242 6.2339435 -12.183779 8.945487 7.016954 -8.265951 3.8821428 0.21379456 1.3092245 -9.564509 5.562723 13.268751 4.9527354 1.8269458 -4.903272 9.542432 9.325086 -4.429396 0.7772061 1.8186213 3.511934 14.464013 -8.880987 -5.9460917 7.548082 -7.387763 1.8651767 7.468239 -0.77341336 -10.332456 2.8605347 -0.80308735 4.3925667 9.228997 4.4215846 9.671416 -5.9385924 -9.522565 1.2278755 -2.841852 -2.3382046 6.9112086 -1.9442894 16.957 6.4745913 -5.1173105 -1.760264 2.8725286 6.7704887 6.2850933 -1.4311885 -0.56576526 0.644752 8.456043 5.015374 -3.9404986 0.5745032 -1.5616447 -1.6324235 -9.996465 -1.7617631 2.7284064 -2.2809687 -2.3915813 -3.3835645 -0.35512567 -0.16302833 6.8800178 2.506479 2.5390563 2.826149 -1.793238 4.879859 5.3066463 -0.6102954 1.5488176 0.181626 1.378586 -3.1795945 3.8706176 6.919643 1.5628008 -1.4263175 -1.218448 -1.9745506 3.4473271 3.6775513 0.014123037 2.5832527 -1.7588733 -2.825795 1.5120907 2.9272552 -1.8356904 0.056210935 2.8661256 -4.8735423 0.3465008 -2.4662304 -5.106595 4.305145 -4.7025666 -3.4740908 -2.226637 1.459154 2.763168 0.4347148 2.2616637 6.169649 1.8326726 -0.5132374 -3.8196337 -1.2365584 3.632696 -0.39143765 -7.626257 -3.9435775 -2.1965225 -3.4310777 -1.9286319 -0.5414245 4.6018953 0.87220156 0.024799258 -2.7558599 -3.1316502 0.8264414 2.923309 5.083017 -2.2724755 2.789859 1.3369113 2.6523423 2.5712273 -8.777586 -2.9775681 -1.7271094 -3.4120417 -5.969951 -1.9113685 0.5424547 -3.4374828 -0.88520247 5.085533 1.5165726 4.1649623 0.48989812 0.9872441 -1.0993739 0.7854473 5.4783564 8.965033 6.3389235 1.098189 0.17571099 3.4823878 1.8281969 -4.572938 -2.8531053 -1.0136758 2.4345644 6.0012107 -5.211405 -0.07343038 -2.5079806 8.002704 3.4400866 1.9898823 -1.9064867 9.734379 -1.3472719 2.603408 -7.80719 0.55427444 -2.393128 5.788082 4.394771	3-O-beta-D-glucosyl-trans-caffeic acid is a hydroxycinnamic acid that is trans-caffeic acid in which the phenolic hydroxy group at position 3 has been converted into its beta-D-glucoside. It has a role as a plant metabolite. It is a hydroxycinnamic acid, a monosaccharide derivative and a beta-D-glucoside. It derives from a trans-caffeic acid.
90657203	-0.45830822 1.1267878 1.1128638 -1.8864671 0.81942594 -4.676562 0.26444164 1.2355115 -3.778859 4.0391827 2.1273987 -4.364873 0.94476694 -0.65306234 0.77684236 -1.4681045 -0.7968317 -1.0303856 -4.6531386 1.9519972 -5.526503 -3.620413 -2.9234726 -6.69679 -1.2814875 5.685556 0.6508487 4.794959 -1.1987214 -5.2020288 -2.1966507 -2.0405083 -0.99948895 4.8743844 4.1319556 1.5903431 -4.425946 5.845345 0.7055917 5.899119 -1.4100559 -4.2464995 -0.09665825 1.097722 -3.5052001 1.159754 0.3563331 0.107252665 -1.5830046 2.844855 3.2447016 -0.29367226 3.0061133 3.3717113 4.6573935 -1.1261941 2.2096744 0.50874275 -1.0875444 -1.1057589 -2.5531266 -3.9020517 2.4538066 5.4214377 -1.1282349 0.6931959 0.6423618 -0.0051100813 -0.7756166 -0.78390056 1.1221993 1.7259936 -4.6853805 0.56627744 -2.708735 -1.38724 -1.4466256 -1.1965041 0.5743058 0.0021555424 -3.413775 -0.26051027 -1.5080838 2.8533044 1.8039832 -1.6011715 0.615761 3.5337362 1.8245336 0.7315556 0.17315376 2.9461112 0.25595188 1.0648876 -1.8382727 0.031158611 -0.90664315 -1.4272954 1.8378115 1.7979597 1.8786218 1.3340139 -1.5734937 -0.48750624 -1.8890299 0.092055775 -0.45396525 1.7310394 -0.0976491 5.1038895 -3.116736 -0.505556 -4.494069 -0.521587 -0.63424593 -1.6666462 1.0654421 1.5909381 2.4883797 3.9461217 3.7790518 1.6209494 -2.1460364 -1.2491173 1.180069 -4.817446 5.4268727 3.986354 -0.94622785 1.9853665 5.9771476 -1.848205 -3.8095145 4.2143574 2.2177994 0.16650808 0.36683714 -0.2132483 6.55132 -0.56072104 -3.173564 -0.16573848 1.1706069 4.242896 4.9917994 -4.155421 -0.07320587 3.290248 -3.0539997 0.78156817 -0.63187826 -0.3389374 -3.9105747 1.4350512 -1.1286644 -1.7163565 3.0959365 2.2225819 4.62861 -0.97127193 -5.4645667 1.937517 -2.483476 -3.874945 1.8845176 -2.2130764 3.829454 5.328241 -2.6319115 2.4644566 -0.31653634 2.6665747 -0.34739006 1.7885091 0.5879283 -2.9480226 6.4213657 3.7719543 -5.046445 -5.9556847 3.4169621 -0.48591137 -2.5100472 0.535098 3.2949426 0.64697593 -3.7654488 0.7372909 2.5406559 3.2451546 4.1337867 5.5265694 -0.12621927 -1.3798373 -2.1574392 1.2209176 0.9685476 1.7740893 1.8328474 -1.0734329 -2.904939 -2.1435676 2.0619998 2.88216 -0.8801528 -2.927351 1.9337609 1.210697 0.88721013 1.0008781 -1.8979782 1.6504495 2.2321572 -1.6246688 3.962978 0.97357655 -4.6316667 0.30384314 2.6822503 -0.8303901 -1.1246778 1.2754643 -2.117383 2.8429356 -8.42296 -0.60549796 -0.37451676 0.2584856 -2.2358835 1.9744526 1.0483671 2.3861978 -3.8171082 -2.0459542 1.6951375 1.3260896 3.2987635 -1.1639128 0.03341931 0.66542304 1.1849575 1.6508778 1.1624439 -1.5797248 0.4098061 -1.5224525 2.0942934 -0.98882115 -3.0123127 1.2952683 3.7225835 0.007459867 -0.979819 4.036436 -0.76110333 -0.77909803 4.145964 -4.662013 -0.8475233 -0.25199428 2.5415113 -2.5335648 -1.2346481 -2.7397814 1.642693 2.1256068 4.2574186 -0.99280506 5.984356 -0.46377474 -1.8821663 -0.75270224 3.8769693 3.740671 4.3248334 0.80599374 -0.21553415 -1.8249215 0.048390612 -4.0021086 -3.004779 -2.1240942 -2.2942467 -0.09204456 4.15483 1.117885 1.4746821 -0.29602233 2.7672203 1.7218745 6.4476695 0.9500384 2.0200107 -2.288559 -0.44910282 -3.51473 0.9074699 1.8747722 5.37235 0.03790717	N,N-dihydroxy-L-dihomomethioninate is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-dihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxydihomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-dihomomethionine.
20057357	4.517743 12.582438 6.3999352 -14.967018 3.727616 -17.437807 -6.309016 9.555331 -7.184611 8.853668 12.157313 -16.297468 -0.39618817 -2.019936 0.12839355 -8.464703 0.76578546 8.309316 -28.651247 3.4280305 -11.88878 -12.931777 -3.847176 -26.670376 -10.016066 16.361748 3.3046055 18.784994 -10.5262 -12.843961 3.6233876 -10.320371 -1.0671415 14.77185 22.49374 12.362216 -10.720051 28.965784 -3.9240303 13.314288 -7.5642405 -18.037813 -2.2873778 -2.8050086 -19.669172 1.0384121 -5.109457 9.1988535 -2.6171176 20.828089 16.305498 7.5310383 16.210167 10.0943985 14.745986 -13.723595 1.0599489 3.077005 0.8202774 -8.200785 -1.6316212 -23.82965 2.8046935 25.868504 9.617889 0.76758194 0.85940003 -1.4530025 5.6609397 -9.967148 0.9080918 -1.7031643 -12.16015 12.210229 -4.0799565 0.12940778 -9.093292 16.386742 2.3400354 3.9682062 -16.70285 -5.328597 0.5310883 16.24265 5.7780285 -1.8142323 9.247766 5.802119 26.43701 -14.110095 5.257051 10.939971 11.914992 -2.7718406 0.99640065 -3.763987 4.9510107 2.3593261 9.117557 13.468732 14.003337 8.774089 -15.026333 -1.6337799 -11.301324 11.880359 2.042811 5.245219 8.616176 18.185846 -12.9631605 11.859971 -14.746379 -5.755525 8.050685 -5.6207285 -8.53931 11.032215 16.461226 22.332127 27.604145 8.427652 -15.029871 -1.2463483 12.132553 -38.208534 20.014648 25.384375 -5.2190576 16.62205 21.720835 -11.923061 -11.283518 13.252811 22.264938 -5.3469167 10.459444 2.7882526 30.990955 4.584065 -15.328434 2.6881044 4.9751596 11.390969 29.573046 -32.460205 -13.226451 26.916815 -22.43194 2.0945513 9.066865 0.030788794 -17.263874 8.1490345 -10.402649 9.005578 16.07623 23.68686 36.28685 -4.2955294 -26.576427 6.573159 -12.772769 -15.048444 18.638601 2.4611406 21.622032 20.549007 -11.890911 14.127111 9.748119 22.177814 -0.13187425 -0.06609391 -6.349062 -0.09246074 31.644554 14.5180025 -24.98959 -25.355646 -2.6686354 4.6488323 -13.681727 3.1672955 15.219975 7.931006 -2.2999923 -4.001562 11.730669 17.051224 7.2320967 26.75089 -4.788025 -0.1371318 0.71155393 7.4657435 3.4122093 13.38941 12.10566 3.7648776 -10.010441 -1.3276709 8.728502 10.369341 6.1568847 -15.544889 -0.46252304 -0.7885495 1.319274 2.669172 -6.939004 -1.6597358 7.7054615 -20.318415 -1.220254 1.3168495 -12.3952055 -4.318101 18.378292 -10.8495455 -7.5691533 12.395151 -9.464654 12.610401 -35.842297 1.3860492 -15.264513 0.5290036 -10.4299555 16.909698 0.86158425 3.8041139 -8.2572775 -7.8936496 1.4181656 -0.41903913 25.589201 0.029464323 -15.404816 -2.7353125 -4.256861 -7.947927 6.3201356 -6.5182204 10.710606 10.004846 3.15784 -8.408368 -9.002352 17.13013 13.526061 -0.031107694 -4.0261 7.820045 7.2676353 -4.289569 13.77943 -19.165817 -17.250553 -7.2775445 1.4409328 -13.324247 -1.757819 -8.476819 11.350547 -1.7883818 7.199329 -9.722325 19.44296 -7.499591 -10.29503 -7.2264776 0.9084854 4.5096545 7.1293216 29.604666 -7.5260167 -8.436777 18.052006 -5.850478 -9.910018 -0.58352864 -5.1078706 -2.7938843 22.288664 6.549433 -0.53137237 -3.9482539 18.473682 14.579834 16.795206 2.7905235 19.001495 -1.77056 9.121318 -17.033522 9.366689 -1.1587976 10.643488 9.869368	Beta-D-glucosyl-N-[(15Z)-tetracosenoyl]sphingosine is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.
17755065	0.28571367 2.314513 -2.2559428 -0.90571463 -2.0753007 -0.584224 -0.7833228 1.3771738 0.56394494 1.1152847 2.2071016 -2.6442513 0.7461874 4.9970236 0.9542852 -0.8363384 3.0455027 -0.07207526 -4.6131654 1.0551199 -0.4818796 -3.0828226 -1.5018567 -0.25668815 -0.6824559 -1.0961922 -0.29481304 3.602626 -0.025378466 -1.9608864 0.17699154 -0.6173032 0.6439663 2.0763617 1.9056735 1.244913 -0.051438656 0.45942482 0.32331663 -0.76334625 -0.16446021 -0.01931104 1.2804353 -2.7449412 -0.17708138 -1.7979546 1.5863181 -1.3939418 0.7630843 1.50031 2.5574481 -0.37341818 1.0376093 2.2528253 0.04767059 1.4576665 -1.6688938 -0.89749074 0.21147771 -0.061755553 -0.22695065 -0.35689682 -1.7061348 1.435324 -0.6735322 0.6910099 1.5196786 2.401863 -0.77068126 1.7112225 1.3793565 -0.5036374 -0.7821982 -0.92374074 0.12144658 -1.785695 -2.5001507 3.6438618 3.597411 3.6707056 -0.86868954 -1.0571262 0.99844396 2.0587778 0.080300316 -0.38952076 0.5087178 -2.3883746 3.6460807 -2.189207 -0.9552529 -0.14365494 -0.28491783 0.4316352 -1.200423 1.2849011 1.6258059 0.69277805 -0.671112 0.46115416 0.79524946 -3.6299372 -3.627774 -0.045392334 2.0028236 0.41911542 -0.041142225 -0.7243569 0.6399279 -0.50528383 -1.5470853 -0.27724835 -0.86854744 -0.92479247 1.6124156 -0.50111675 -0.27083957 -2.1975267 1.9246199 2.7115123 0.5025271 0.14800626 -2.0700052 -1.0445648 1.8191717 -2.6266954 2.2889972 -0.029209822 -0.8976287 1.7885823 1.5047374 -0.70541775 -3.6471946 -0.35591453 4.1786165 0.9807641 1.0182993 0.0037755668 2.2176652 4.0033026 -1.1076133 -1.1047627 -1.5725832 1.860325 3.1501315 -1.6862725 -1.9428912 1.6509361 -3.4505622 -1.0058749 1.4060446 -0.8769977 -6.588755 1.8589356 0.3516389 -0.8593788 2.246306 1.5652604 -1.3673024 -2.7287583 0.20801559 1.9179814 -1.0450255 -1.537952 0.9002739 -0.68416107 4.060029 2.1692007 -0.6017699 -1.8996984 -1.2564025 0.8273251 1.48769 -1.4578862 -0.6047675 -0.8465599 1.8801868 0.636375 0.3888151 2.349161 0.37297893 -0.15466452 -2.3264322 -1.8792651 0.42870104 -1.3001573 -3.9847136 2.0262458 0.7905679 -0.30380914 1.8316145 1.981202 0.45634234 -0.5577017 -2.014523 -0.57138276 2.2138157 -1.3318906 0.58434236 0.38181615 -0.22580786 -3.9953995 1.1506557 2.401041 -0.27618083 -0.12002608 -0.03661942 -2.8120196 2.1114545 0.30978647 0.84494203 3.343931 0.72825396 -0.57271326 1.1370982 -0.13797802 0.084505074 0.9378238 0.42373258 0.02305751 0.70011604 -1.9214787 -0.30346888 0.7048694 -3.0029624 -1.123743 1.5824178 -2.2956772 0.4076428 -1.330106 1.9467192 2.089332 2.70364 -1.4713235 0.112943314 -0.1425252 -0.22123548 0.031701624 0.16082613 -2.3610995 -0.563294 -3.0294967 -2.8958137 -0.05783531 0.18447623 -1.6005125 1.6180319 -0.45740366 -0.9578069 -1.041861 1.2814913 2.5886989 0.44238955 0.7142526 0.6710321 0.85038745 1.812135 -1.8141794 0.088151336 -1.8042773 -0.18874562 -2.0756238 -2.1556797 -0.6863589 -2.6971629 0.4214074 1.704223 0.30641028 0.4066433 0.9190238 -0.20719635 -0.5321433 -0.2152979 3.4450684 0.78957105 -1.4723462 1.732507 2.9979985 1.0929478 -1.883619 -5.0951653 -2.267496 -2.0618556 2.390042 2.0825803 -2.6734545 -1.753101 0.38059312 3.0455458 1.2033573 -0.6117634 0.24740566 3.2525697 -0.012057602 0.6895427 -3.0266273 2.2458985 -0.19494453 -0.28176993 2.651514	4-hydroxy-5-methyl-2-methylenefuran-3-one is a member of the class of furans that is 5-methyl-2-methylenefuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It is a member of furans, an enol, a cyclic ketone and an enone. It is a tautomer of a 2-methyl-5-methylenefuran-3,4-dione.
121232721	3.908749 11.087989 5.660884 -15.734205 3.6646893 -18.018322 -5.4508 9.794854 -6.579348 7.4143143 10.474608 -18.15545 -1.4731678 -1.806623 -0.8007683 -8.579204 -1.572587 6.2172174 -27.614105 3.635502 -13.872348 -13.396446 -4.7305818 -26.563206 -10.146542 15.9234915 3.210739 18.412428 -10.604299 -12.270829 3.9674604 -10.486716 -1.7070605 14.823675 21.42269 11.702131 -11.720559 28.172504 -4.384466 13.34501 -8.234652 -17.325006 -2.4393442 -2.9460983 -19.886604 -0.6636068 -5.5038977 9.627982 -1.8208503 22.1706 15.7216425 6.5490475 14.704343 9.954269 15.043605 -12.964874 2.0862792 3.0744846 0.39993 -7.664738 -2.5966964 -24.379866 4.257797 25.872507 8.916858 0.9706254 1.4674463 -0.5805082 4.380134 -8.214847 -0.6078368 -0.7485062 -12.524921 12.054184 -4.4037976 -0.9210968 -9.11111 15.948615 1.4381033 4.7451577 -17.069538 -5.0288296 -0.4152466 15.301892 6.55803 -2.6589158 10.547235 5.9459734 26.900194 -12.41425 4.744519 10.71541 9.888557 -2.439249 1.5851991 -2.1654673 4.602399 2.9716606 7.7547565 13.762353 13.716934 8.911471 -14.581337 -1.8708991 -10.783821 10.89863 1.5135276 6.0528812 6.9964986 18.213226 -12.67308 10.73435 -13.969435 -4.7327113 8.678943 -6.1353436 -6.7116475 10.765012 15.818285 22.1728 26.158865 9.104492 -17.685886 -0.7995263 10.631401 -35.762875 20.032778 24.584015 -4.01839 14.017046 22.169636 -11.171706 -11.989476 13.761913 21.089191 -4.7670107 10.009843 3.3950155 31.053852 2.596682 -15.952838 2.5213215 3.7768486 11.258672 29.11964 -31.892447 -12.935586 25.94263 -21.066898 2.8028839 9.280496 -0.041156024 -17.038273 8.668812 -9.82502 7.924626 16.848131 23.565298 34.81704 -3.5674582 -25.00792 5.421769 -13.193575 -15.821074 16.83952 2.4136825 22.784908 19.909637 -11.803265 12.983261 9.220619 22.650682 -0.809585 -0.3990355 -7.268477 -1.7539414 31.237848 15.701029 -25.946333 -27.644049 -1.9255364 4.2454176 -13.6921625 3.6600938 15.143035 7.8251457 -2.24872 -2.7091823 11.739664 17.789629 7.852108 26.364489 -5.61253 -0.4405179 0.26628906 5.869898 2.2928884 13.387218 11.437407 3.4535477 -10.341804 -1.7871004 9.198728 11.981492 5.5161357 -15.62415 0.08705636 -0.03947545 1.3433746 3.476075 -5.8676324 -3.195151 6.228092 -18.758778 -2.5037925 2.866406 -13.127378 -3.014421 17.724277 -10.097406 -7.3480844 10.01598 -9.360128 12.155408 -35.410324 0.6828292 -14.702498 1.6714171 -10.6669445 17.61581 0.010696754 3.7776084 -9.103335 -8.013398 2.586012 -0.3771213 25.101543 0.83166 -14.119456 -1.3384548 -4.383692 -7.058629 7.030956 -6.761502 11.543975 9.500635 3.2023048 -9.31682 -9.123425 14.222571 12.474426 0.12509485 -3.7211125 7.606647 5.863574 -3.6829531 11.840184 -18.506344 -16.144629 -5.7960157 0.8484104 -12.559718 -0.7939091 -7.898722 12.135517 -1.6441379 6.634033 -9.137749 18.970804 -7.2086363 -9.362601 -7.9264297 1.0272552 3.881375 8.902333 27.128244 -7.126653 -8.493759 17.285389 -5.4256077 -9.7648535 -1.620951 -4.524915 -1.9662584 22.261612 5.192359 -1.3682238 -2.6659887 17.789553 12.976002 17.597075 3.2602186 19.008303 -2.7368596 7.352337 -19.262955 8.736134 -1.5671933 10.776684 10.479661	Beta-D-glucosyl-(1<->1')-N-pentacosanoyl-14-methylhexadecasphingosine is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-pentacosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid.
68982	0.4177746 0.4204315 0.52537674 -0.12383847 -0.29332823 -1.0575511 1.6277004 1.5299517 -1.3402716 2.1224108 1.6295471 -1.1448139 1.6094781 -1.1630679 0.72598135 -1.5219731 -0.29484445 -0.2573731 -0.62470704 2.7286205 -1.6262792 0.16508254 -3.2120428 -1.8105342 -0.71496713 1.0942942 0.68804926 0.22725028 -0.21380131 -1.7285557 -0.8447685 0.08433938 -0.6398413 1.9899116 0.94083637 -0.25171676 0.55691254 1.7900162 0.31802985 0.70868444 -0.8041168 0.06709214 -0.7699147 0.9584625 -1.2205166 0.5835247 0.2708431 -0.13487104 -2.4976892 -0.23390484 1.7280674 -0.694851 -0.22126214 0.9640647 0.9346167 -0.44820535 -0.4410556 -0.1745318 -0.36692104 0.07543111 0.6029994 -0.08756917 1.2166427 1.734596 -1.2321147 1.1949639 -1.2824377 -0.57561135 -0.14927793 -0.38836747 -0.19240032 0.81449014 -2.911452 -0.24694796 -0.66319555 0.1650987 -1.4539568 -1.6160443 0.22636724 0.39293772 0.6172154 0.085657656 -0.8468129 1.6887878 0.047610566 -0.4197529 0.6279786 0.32644844 -0.7753805 1.0702064 -0.21198195 1.3181709 -0.9925684 1.1506577 -0.6825336 -0.4088478 0.7095838 -1.8345463 0.4944506 0.0404923 0.75902176 1.5205837 0.046619914 0.7787833 -0.6406807 -0.47194389 1.5444537 0.13398996 -0.59094375 2.4132466 0.46880117 0.15260866 -1.6928486 -0.048010714 -1.3327379 0.046407923 1.0681742 0.5931089 -0.74489725 1.2178798 0.83733773 -0.77032924 -0.038305398 0.4371101 -0.08258267 -1.1864779 1.8665509 0.227164 1.0702666 1.4257807 2.077721 -1.1271728 -1.8068405 1.5556564 0.34673673 -1.4750073 0.27731127 -0.76000565 1.8441634 0.21992603 -1.0246849 0.85019004 1.9801447 0.4907489 0.8579622 -0.0969706 -1.04895 1.0916003 -0.9152136 1.2969028 -0.39827228 0.27049798 -0.9942913 0.042113572 -0.020754695 -0.9525981 0.41202477 0.15005362 1.0311593 -0.6934331 -0.40862587 -1.3454419 -1.4742408 0.9353422 0.7597271 -1.4236429 1.409576 1.2477885 -0.84416336 -0.027296051 0.088914916 -1.0511403 0.3330209 0.41822803 0.10564535 0.30219528 2.2406979 0.95046544 -0.43700218 -0.13050236 1.1074619 -0.59925544 1.1774812 0.99512005 1.2357272 -0.13215612 -1.2185389 -0.027430654 -0.41565713 -0.3095957 2.778428 0.69722927 -1.0914934 -0.36195546 -0.9580058 0.55247134 1.6825867 0.57691926 1.130359 0.54591095 0.0953871 -0.7155887 2.127308 1.4388843 -0.18917546 -1.339689 0.50866306 -0.16231336 0.18829054 1.3142557 -0.32263306 1.3706441 1.2983634 1.0053835 2.4693563 0.91985863 -1.506855 1.2705582 0.6045627 -0.12460539 0.84126484 -0.09996945 -0.6237238 0.34098274 -2.7523005 0.074799255 -0.6978701 0.4601007 0.1590341 0.091124356 0.25753447 0.6061244 -1.6342472 -0.25295883 0.62129784 0.4306021 -0.3449126 -0.18237317 -0.69767326 0.2131232 2.2885163 -1.0047078 -0.42986354 -0.95166135 -1.0927482 -0.6270265 0.48161793 -0.98947227 -1.7637978 0.6267688 0.9472127 1.1395655 2.5925238 1.7867599 0.031508356 1.1172417 -0.14268503 -1.9784594 -0.085042685 -0.17725407 -0.73754907 -0.8644524 -0.762028 -0.9012283 -0.05149572 0.1856986 1.9540386 1.4116544 1.3712271 0.080493495 -0.90670085 0.38692948 2.5527363 0.4689245 0.47761166 -1.6854507 1.0275837 0.72739613 -0.60815656 -0.72511244 0.8685358 -0.61367 -2.2654095 -1.0811718 1.4778616 -0.9172122 0.47340396 -0.17462002 -0.39086726 -0.1636669 1.8010851 -1.504902 0.16918896 -1.0944457 -0.5206543 -1.6153625 -0.7755366 0.77621627 2.3324683 0.17137541	Carbonotrithioic acid is a chalcocarbonic acid, a thiocarbonyl compound and a one-carbon compound. It is a conjugate acid of a hydrogen trithiocarbonate.
3376636	-1.1920753 4.5715003 -0.21402997 -3.6987987 -1.519365 -5.77598 -4.104772 0.9506646 -2.9156117 1.2804539 3.1995282 -3.5957687 0.97041863 1.9662828 0.6347816 -1.5497348 -0.21288273 -0.34174842 -5.9055552 2.4202375 -3.830886 -1.494112 -0.8417747 -4.4622693 -2.4533389 -1.2830423 0.3537143 5.176232 -1.6849849 -2.9210196 0.20673175 -2.5697377 -0.8691077 2.0220015 1.9933035 3.0687346 0.96878684 1.2637947 -0.8081129 1.9546059 -1.669195 1.8933803 0.64725137 -2.6717331 -3.5631392 -3.1442695 3.3136246 -0.66777456 -0.7921761 3.0391686 5.808151 0.7606297 0.9950593 1.6115973 -0.2349227 -0.72685534 1.1703693 -1.7565978 -2.451531 -0.89512944 -1.8536341 -2.8411977 0.865805 4.4286337 -1.262352 2.6550665 1.3278408 1.0182316 -0.14688161 1.9342047 -1.1812592 4.2553186 -3.6082218 -0.036323264 -1.9765022 -0.942536 -3.844335 3.7443957 1.1840594 5.226984 -1.1719038 -0.24438854 0.89981896 1.4881706 -0.15923959 -2.7436092 1.6036507 -0.46494788 6.7642083 -1.1040688 -1.6995255 -3.9248405 -0.31003383 1.6839035 -0.2790045 2.001686 0.034561053 0.98046154 -4.0156193 0.2582308 0.18102719 -1.6143882 -1.9195575 -2.1755304 1.2285162 -0.58562595 -1.3795164 -1.8296096 -0.54997146 1.4254692 -0.53011996 -5.006333 -4.9640374 -1.1196558 2.704348 -1.7294481 1.3479056 2.408578 0.69925237 2.7056174 0.23537233 0.67117935 -3.3441668 -0.13182124 3.5029488 -5.274268 4.5548806 4.809066 0.8114979 -0.09076848 5.402069 0.5730128 -4.7641478 2.2983713 3.4611065 1.2549796 -2.3287592 -1.141021 3.4115248 1.2470167 -1.9516679 0.2538765 -1.8245059 2.6048977 6.3841615 -7.4217434 -0.35669076 1.1631161 -3.2002666 0.8574568 3.7891693 -3.3513753 -7.3983617 2.7559829 -0.022609677 -0.16387805 2.0318284 1.8722565 2.694952 -5.2501945 -2.7137299 0.40388948 -1.31727 -3.482188 1.5766113 -1.3837844 8.110721 2.6350615 -2.4111364 -0.8676003 -0.82420754 2.1207213 2.8207378 1.4503702 -0.07226917 -3.6262345 4.3990173 2.776905 -5.8409867 -4.437588 4.035167 0.08802694 -4.176272 0.54970646 2.9622333 1.1933515 -3.6371124 2.9167297 -0.15747339 2.0841956 4.0130534 1.4484903 0.4701781 -3.4434032 -0.67127573 -2.3152459 3.3498783 1.6318635 0.16891119 0.24702466 -0.80028886 -3.3446517 0.9204644 3.78915 -0.115309596 -0.42305785 2.0581956 -0.38109624 4.176679 2.1742077 1.189856 1.0680736 0.80556375 0.3832463 1.0737478 2.6712885 -3.0377614 1.2916592 1.6459026 -0.73783916 0.8299463 -3.4832466 -3.217959 -0.050279424 -6.6832623 0.9419252 1.9711441 1.3843231 -2.1504574 0.83564425 1.9764735 5.6982102 -0.5806608 -1.8451858 1.0626793 -0.1581086 -0.23513255 -0.8085332 -0.7836356 -1.1024872 -1.3596275 -0.07654193 -0.023803271 -0.5664236 1.2777473 -2.1118705 -0.020682063 -1.0701009 -3.6007347 0.44930172 2.0310142 2.9160297 0.9553571 -0.33332783 -1.7686306 -0.27324304 2.0247328 -2.0545113 0.39058718 -0.69136286 -0.28049338 -1.6654636 -3.667888 0.7849014 -1.3323208 0.11359304 -0.74277264 1.1255311 1.2631931 0.7480274 1.2829478 -2.0043068 0.10238019 3.1887438 6.7566075 -1.0451249 1.6796259 1.6374418 0.06982614 -0.47302562 -4.262386 -2.1761312 -2.5600471 4.9248333 3.9216578 -0.13342631 1.7439315 -0.004249446 2.9921527 0.18992874 3.8006039 1.4187667 4.4804697 -3.5888586 0.1416249 -4.8593855 -0.7915581 -0.23285061 0.09421688 2.8419385	Benzyl 2-methyl-3-hydroxybutanoate is a fatty acid ester obtained by the formal condensation of hydroxy group of benzyl alcohol with the carboxy group of 3-hydroxy-2-methylbutanoic acid. It is a benzyl ester and a fatty acid ester. It derives from a 3-hydroxy-2-methylbutanoic acid.
126456510	4.4935484 6.2094507 3.523751 -12.559355 1.9114707 -7.91437 -4.932994 9.367524 -9.79585 6.2710767 9.642946 -13.624135 3.0506406 -5.421659 -3.507477 -8.213393 -1.417856 9.481887 -13.392356 -1.3421074 -8.734337 -5.2554536 0.6972511 -21.211319 -3.7130241 12.44361 1.5270731 14.861363 -9.706399 -9.808523 0.36586124 -9.310364 -1.8311133 9.848242 12.138576 9.336893 -7.5162606 21.870045 -3.208533 13.4730215 -3.7727456 -15.587592 -0.60352075 -4.24618 -17.233135 0.800296 -4.4333644 5.247662 -2.1879392 9.89402 11.997697 6.1972866 9.940405 9.9036875 7.5945544 -11.856443 2.9713986 -3.3907745 0.52696717 -4.672836 -2.8627224 -17.371048 0.97328496 20.175331 9.759213 1.8630933 -0.6199634 -2.7593975 7.3187494 -4.8771105 0.74119985 -2.0706115 -8.541504 8.939013 -4.793331 1.037457 -1.9571884 9.548176 2.7484195 2.3771076 -11.028489 -3.2580278 0.6319761 11.366427 3.697884 -0.5888807 4.7399216 5.6624384 18.253273 -9.904966 4.3273835 11.106717 9.708354 -2.180896 0.05679489 -1.9208864 2.5893178 -0.67691714 8.57814 11.022632 8.655205 7.2130976 -8.627618 -2.0395844 -15.642037 9.223892 2.5242248 0.94081354 5.991802 15.365507 -7.9248652 8.6600685 -14.52878 -2.812623 1.0322859 -0.358779 -2.5485168 6.244885 10.453745 15.229894 20.042747 5.0287266 -8.404645 -1.2880906 6.1396403 -24.52239 12.055504 18.771093 1.3141865 10.472798 19.552763 -12.194126 -6.9717984 6.6419826 11.117249 -4.681275 7.210531 4.6964087 22.430527 -0.31218088 -10.902439 1.8645108 0.9157188 8.724649 16.859116 -24.839603 -7.460653 16.580585 -12.917188 2.3394618 3.3932478 -0.3166858 -12.480285 4.232372 -7.7118316 5.01777 9.33621 16.31252 23.774525 -1.2363319 -17.982033 4.856424 -8.324659 -12.8207035 12.015356 0.23642842 8.400847 15.614367 -8.601402 12.353283 6.4817276 13.956334 -3.2609951 3.2369745 -3.7595756 -1.6305456 21.51073 8.179534 -19.289051 -21.497787 3.916012 2.6017056 -7.5520854 3.013032 11.780191 7.4134855 -5.0381308 1.7604773 8.952802 15.319309 4.029239 22.43527 -4.6100006 -1.3412141 -2.0118449 2.6283002 3.2794716 11.455182 8.382264 2.5962443 -11.622344 -0.8567942 5.990227 6.249677 3.0037494 -12.5284815 2.2272673 0.43290806 1.4760784 2.0785298 -8.371622 -0.7933612 8.436151 -15.843274 1.7540553 -3.3238432 -11.189475 -5.035636 14.477834 -5.4918404 -5.767674 10.8949795 -9.817352 8.381733 -30.47073 4.443434 -8.211413 0.6276786 -11.596187 11.362474 1.3804243 3.2973933 -9.406616 -9.079825 3.2876995 1.5183505 19.966852 -0.96034235 -7.0796285 1.1458399 -1.6025697 -4.339637 4.7140245 -4.159655 4.791171 4.9400096 3.872561 -3.0174744 -7.635738 12.916441 11.303234 -1.8930486 -2.9070375 3.500131 2.8465316 -4.640003 12.044176 -11.289993 -11.009806 -7.724236 3.9877183 -9.796668 -0.98397434 -6.6868477 9.435428 1.419987 1.184624 -10.2013855 13.1798315 -5.572626 -9.16674 -6.5534635 4.262755 5.771271 1.1121681 18.030024 -5.3733296 -6.042231 10.815289 -7.9246764 -10.071473 -0.15782613 -5.3829618 -4.451877 13.938401 8.104079 2.8394482 -4.315775 10.297922 8.899574 14.69421 5.4023986 9.521129 -1.0840435 5.5665016 -12.321415 9.383774 -0.07300754 6.627879 8.6257925	9-[(9Z)-octadecenoyloxy]octadecanoate is a monocarboxylic acid anion that is the conjugate base of 9-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-[(9Z)-octadecenoyloxy]octadecanoic acid.
16654980	3.9867687 11.177406 -4.437858 -3.0366151 3.806811 -2.575858 -19.841301 3.2480152 -4.3937387 6.1178384 11.805498 -8.288277 -6.684916 16.484089 -1.7175506 -0.32230246 10.231028 0.9920888 -9.903309 7.807932 -11.948663 2.681664 -6.8771877 -8.335557 -6.004388 -1.4802809 -1.5685182 10.921534 -0.4143352 -1.8009764 2.3526444 3.6654267 3.5363162 9.904399 4.410092 0.5885581 8.841613 5.3906403 -1.6482943 -8.883963 -6.6542406 -2.5562708 3.109835 -1.4969354 -4.6365724 -4.341723 9.187133 -10.093521 2.0654154 0.065830976 6.3055162 0.83685243 6.3630247 -0.7367293 -4.514784 4.9761786 -1.8482959 -2.9824693 -8.060617 -3.3540385 7.0547805 -2.4262667 -1.2414757 6.2234373 -0.056380674 -1.2447674 1.042576 2.506719 2.452249 2.7883837 -2.7172692 0.06845616 -2.1793704 -2.5577283 -2.4164982 -0.56244 0.21859607 14.940408 13.22716 4.7793975 0.38471437 -7.5420055 1.8443671 4.839527 3.5096674 -6.417861 1.3450236 0.47507292 15.621651 -7.325221 -8.143824 -11.337622 -1.7940395 -2.8025892 -6.2537317 3.594379 -3.7843237 -2.1667843 -5.020796 5.745934 1.257986 -8.240346 -4.491631 -3.3444982 3.214796 5.0650587 1.2083752 0.87421495 0.6202273 7.180952 -6.7498984 -1.1246934 -1.3382139 -3.4093428 11.752787 -8.71235 -5.5178337 2.1591418 6.249613 7.2318583 6.6964197 -5.206416 -10.06578 -0.0932533 7.6504316 -8.993821 16.666645 8.590467 0.1298292 6.707854 1.9243821 -2.5669506 -16.858185 9.665104 13.435732 5.673127 3.2917833 -3.1956491 3.2951055 6.426188 -0.39199293 -0.8626386 5.881357 10.289171 6.729143 -5.0712385 -8.7647085 12.15124 -10.784029 1.1405045 6.00639 -4.77264 -4.188793 1.8330003 -5.2639303 -1.6706057 4.363598 4.9137583 5.267104 -6.3145585 -0.6672609 -5.18962 -12.616385 -2.5773609 -1.165385 -8.217978 15.295644 3.1951354 -0.79504573 -2.82876 -3.7891872 -5.7332067 11.512764 -5.528417 7.120731 -4.630086 3.066815 0.871587 -2.4990761 5.8450933 7.4164186 1.3877213 -1.6815853 -2.6315472 10.6173935 -0.10293102 -4.5958095 2.9892645 2.1116693 2.633684 17.911358 -2.7833943 0.3326185 -4.087999 -5.0731187 -1.2599808 -1.0649071 -5.1575117 -0.386848 3.3319693 8.217527 -1.2345951 1.3026414 3.8006718 1.3216705 7.8670883 -0.17729393 -5.785531 5.102091 5.920278 -0.39678997 5.3148746 3.1066124 8.220658 9.591516 3.8782716 2.5130463 -1.7369142 -12.527525 -0.17207898 9.205778 -17.320871 -8.738907 -10.765431 -6.8360033 -4.095012 3.8462107 -8.19222 3.266115 -4.1651 -2.300539 7.859442 5.6244583 -2.0632477 1.4210913 6.4817386 -1.3818916 6.2692204 3.45956 -1.0592693 4.6741967 -11.727992 -10.681816 5.0529003 -3.0314062 -2.2173657 8.060412 4.097367 -9.796967 -0.7483217 9.949185 8.48586 15.833614 -0.6039419 -8.132172 4.1694937 5.7450557 -10.07832 -0.35440084 -11.693073 -4.17996 -0.3194611 -8.363973 8.003979 -9.213406 -4.9764805 -5.915121 -0.56182116 3.0420856 8.241152 -0.3107558 0.78156704 4.242411 4.8074174 20.21073 -8.915992 1.6897659 -1.0732838 -9.806521 -3.172633 -11.294716 -4.2775135 -6.9607425 7.847632 4.746148 -5.8797083 -2.007109 -8.098032 0.1933092 -2.248744 2.5574734 -1.5771767 11.737022 -6.0970774 3.660393 -12.894226 -0.77405125 5.342912 -3.7514892 4.322415	BKM120 is an aminopyridine that is 4-(trifluoromethyl)pyridin-2-amine substituted at position 5 by a 2,6-di(morpholin-4-yl)pyrimidin-4-y group. A selective PI3K inhibitor with anti-tumour properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of morpholines, an aminopyrimidine, an aminopyridine and an organofluorine compound.
131801211	-0.96685916 7.5903864 2.664964 -1.115907 2.3527937 -18.478655 0.50559133 1.2567111 9.130176 3.1571186 -1.5697043 -5.8857837 -8.566025 4.350715 2.2197883 -1.7038084 3.4809592 -4.8228135 -21.717766 9.008829 -5.9391866 -13.047212 -8.802377 -8.011454 -8.359494 4.6042786 0.9119232 5.871206 -0.116576724 -5.443765 1.0499648 -0.8854745 3.6548755 9.199249 15.520012 2.095599 -4.746697 11.302025 1.5733207 2.3335824 -10.322025 1.1191324 -1.8773811 1.0104085 -5.375359 0.0679566 -1.4039695 5.260332 -1.3524609 18.341307 6.1152024 -1.3067435 7.902615 1.0604578 12.774602 -0.08821714 -2.0225072 6.158574 -1.831049 -2.780016 1.9538894 -7.7465043 1.9457107 7.0586805 -4.4154863 0.51321703 2.903405 3.5354278 -0.69559944 -5.821064 1.4979804 4.5594316 -8.705622 4.851249 -0.3798557 -5.269708 -13.623141 11.449379 -0.93855184 4.1133566 -9.265491 -7.7330465 -3.5591123 4.513874 4.8163557 -2.344656 6.9663024 3.8315516 8.9723625 -4.4460955 -1.1929952 0.24279928 -0.3446092 2.7132645 -1.7780745 -4.876928 6.890044 1.4532608 1.4624639 -0.6825204 8.272867 0.5986066 -11.214515 -0.57125044 6.2278996 4.480234 0.3450138 0.52306163 2.0738566 5.5455217 -7.093454 5.3344164 1.3500185 -2.115462 12.36923 -8.602833 -2.9750223 5.101123 9.7489395 8.224016 10.121873 3.1081018 -12.171188 -3.9205751 4.1446204 -19.268667 14.784069 8.770162 -10.759624 8.184202 2.8391812 0.61901164 -8.847311 12.997259 19.93328 3.9341059 5.6200275 -0.87738556 15.697266 10.727137 -7.513896 0.6125672 3.245247 4.1736937 20.521559 -9.958427 -9.036112 16.2058 -12.567393 3.0409582 10.0084915 2.947851 -6.8745394 2.8642037 -2.5823991 8.01202 17.19484 9.35205 18.07215 -4.477118 -17.158068 1.3444607 -7.701626 -2.4045649 6.4661264 -2.6949592 25.813913 8.3272 -8.316749 1.2258554 8.087149 10.201347 6.629264 -2.8838434 -2.0250587 0.51160085 13.938519 10.394277 -6.7341294 -4.237859 -7.5661836 1.3527399 -10.9051485 -1.096366 4.365211 -0.91716224 2.6614294 -7.297055 2.8414822 0.37119308 8.525934 7.391588 1.8795483 4.694953 -0.5133081 6.518064 1.5698558 3.5726092 3.0643792 0.7787823 -2.932878 -1.6937084 5.739007 12.031111 4.1368604 -2.7391903 -2.3509526 1.1685805 -0.8704097 6.9264073 0.5744153 -2.1480415 -5.653646 -5.747361 -2.845275 7.1706715 -4.2244773 -0.788679 5.520472 -5.6858954 -2.499012 -0.9835055 -2.0031643 8.3473 -7.5572405 -8.533248 -9.695802 1.6807239 2.5992668 3.8818583 0.41174507 3.3349948 0.38605672 0.8320398 -2.143083 2.4450026 12.792592 0.37896872 -10.869112 -4.4372997 -3.398823 -3.1701689 -1.1134633 -0.29658955 8.191188 1.1746694 2.0333166 -6.3158975 -2.2125626 -0.7798123 4.6842213 2.388616 -5.156929 5.8934536 6.0645037 7.4087877 1.8641386 -15.719712 -6.170259 2.033545 -5.619824 -5.5220785 1.9129679 -1.1225392 3.7920578 -4.164829 7.4103785 1.6366765 7.980492 -1.6483414 -2.3180144 1.6789118 2.4124112 0.9979301 12.797011 14.641511 -2.126471 -7.4289045 5.9033384 4.336711 0.37175626 -5.024627 1.1599727 -2.3223817 9.95881 -7.1260147 -3.9889817 -3.5073082 10.422503 3.6858895 5.5755825 -5.222586 15.622874 -1.3737388 4.391038 -13.354062 -0.5939266 -4.11964 7.45991 4.9124017	Alpha-D-GlcpA-(1->6)-alpha-D-GlcpO[CH2]5NH2 is a disaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-6 an alpha-D-glucosyluronic acid residue. It is a disaccharide derivative and a glycoside.
11154555	3.2437701 7.173756 -5.1728244 -5.062318 1.8082317 -2.1218603 -10.567129 3.1769216 -5.8640347 2.3844495 6.8646593 -6.96006 -4.366647 6.614451 -0.14227101 0.6154676 7.9554176 -0.06620092 -9.343911 7.257391 -7.843895 -1.8539299 -7.6026115 -8.283955 -1.327538 1.5622778 0.5329818 12.619724 -0.9713759 -6.906895 1.6785222 0.19584888 1.0245328 9.289369 5.3046603 2.1307998 0.97973984 5.9675856 -1.3244587 -2.745863 -7.1777916 -1.9390174 7.297178 -1.7257278 -2.839753 -0.7613677 6.3092933 -8.197047 -0.9800692 2.738298 5.3280807 -1.0395886 6.5161715 -0.49287784 -0.87158847 4.270775 -2.2053924 0.7563263 -6.5549593 -2.1825016 4.5352035 -0.8542135 1.3953598 9.063839 -3.576099 3.059783 0.07720569 0.38980502 0.10369051 1.9556764 -1.7789018 2.9176965 -3.3575058 -1.7409989 -0.42353117 -3.5290728 1.9190711 9.65665 10.611998 7.971682 -4.4427786 -5.9453835 -0.94138986 5.399902 4.5756483 -7.2360773 3.9529107 0.22677965 13.626486 -5.114576 0.21549807 -2.667774 -3.253344 2.693423 -5.3119016 6.484023 -7.398423 -0.13254328 -4.105867 2.7618656 1.4323483 -6.7950816 -9.040494 -1.1278465 3.3833876 3.5867329 -3.5416546 -4.49139 -3.8133948 7.5715775 -5.300994 -2.6538258 -2.418315 -2.3284783 8.923436 -6.9579406 0.56357473 5.512937 1.2017225 6.6455584 1.1018944 -2.5356164 -5.030845 1.4637072 6.842557 -9.469807 10.8011675 6.746013 0.4437822 6.7328544 6.77577 -2.0325854 -16.247162 11.841304 8.974508 2.1544948 3.61184 -0.35829934 5.5567594 3.9058564 -2.9990253 -0.73118734 2.0237575 2.9897394 4.522618 -5.2714815 -5.4274464 10.397378 -7.25186 0.9757596 3.3446121 -2.904528 -4.426025 1.3192614 0.1912177 -3.642048 5.731656 0.97078836 4.1188 -5.134889 -6.481455 -3.1121867 -14.278103 -3.4725463 -2.6152668 -8.393391 15.232861 6.797991 -4.1585784 -1.4562185 -3.3638706 -1.1004215 8.207663 -1.5169284 2.0869079 -4.174031 0.9739722 3.4121823 -8.835233 0.44129387 5.7964315 3.9003122 -4.0999417 0.906026 5.8559957 0.16602573 -2.1947606 3.780596 -2.1173074 3.0991762 10.8136835 0.6795167 3.8096898 -2.0625932 -4.5369105 -1.1397166 0.8895383 -2.096992 0.93682873 3.5381532 6.4864135 -6.6271825 2.8394086 2.0967226 3.129428 4.0907917 2.0352437 -0.5376985 0.5594301 5.0480437 -1.4313377 3.4455767 3.6940894 0.5880052 7.6360145 0.8722882 -1.0066233 -5.828718 -6.6411495 1.9912694 7.935166 -8.33471 -6.5416555 -4.414252 -3.581797 -3.6066735 1.0359141 -6.626892 -0.3030775 1.867483 -0.4466097 0.84760666 3.0359876 -0.19316122 0.6899905 4.717163 -0.37690717 1.5410312 -0.426019 -0.3757252 -0.862527 -7.928117 -5.269197 1.8874532 -7.458966 -1.8011863 4.462009 4.1638603 -7.3855953 0.28401786 7.8489513 4.387805 6.852453 1.1678779 -6.1594143 2.4477077 7.773965 -5.943269 0.75444365 -7.655544 -1.7382079 0.16770445 -4.9571905 3.571765 -6.5871673 -2.1540885 -3.0594788 -1.1059599 6.047641 5.908192 -1.7956268 -3.9531832 -0.117463976 6.4852214 12.817449 -8.88497 -5.0959897 -0.38114074 -6.415639 -4.6438904 -13.084578 -5.891259 -3.8374586 3.5599253 1.0238193 -3.5548275 1.4444891 -3.08113 4.2192874 -1.3159527 1.6735934 -2.1991138 10.379033 -5.4688597 3.1399002 -9.558519 2.901255 2.737769 0.29745418 4.947459	Cariprazine is an N-alkylpiperazine that is N,N-dimethyl-N'-{trans-4-[2-(piperazin-1-yl)ethyl]cyclohexyl}urea substituted at position 4 on the piperazine ring by a 2,3-dichlorophenyl group. Used (as the hydrochloride salt) for treatment of schizophrenia and bipolar disorder. It has a role as a dopamine agonist, a second generation antipsychotic and a serotonergic antagonist. It is a member of ureas, a N-alkylpiperazine, a N-arylpiperazine and a dichlorobenzene. It is a conjugate base of a cariprazine(1+).
15991574	-0.293499 3.3460612 -1.277491 -2.0304675 -1.667893 -5.858814 -1.5305309 1.1114467 -1.6568309 0.8067945 2.1191914 -4.9568686 0.20794287 -1.6668826 -1.7756708 -1.3225491 -0.8247535 -0.9076308 -6.2560725 2.806317 -2.8150017 -3.7614396 -0.93786114 -2.716617 -1.4369965 1.1095247 0.76295954 1.4743353 -1.441066 -3.2656322 0.034981728 -1.7365457 0.54811233 3.1214838 2.0868378 1.7938693 -1.8736119 1.7193367 0.30930364 4.062575 -2.2945852 1.0292658 -1.3864744 -1.1062227 -3.5355487 0.49835026 -0.8803702 1.2512685 -2.4292314 2.344302 2.5108578 1.2115769 -0.7224299 1.2973047 1.7575085 0.6546875 0.82119715 0.3728492 -0.2703911 -1.8230273 -0.58277583 -2.5198376 2.7739475 2.8415253 -3.137601 2.4087193 3.1733613 2.2205446 -1.2120037 1.5390495 1.6893202 3.1054897 -3.7582827 -0.8411504 -2.076283 -0.9026868 -1.8026861 0.07615039 0.39606017 4.394063 -3.1130939 -2.3671901 -1.4629759 2.8637764 1.8020725 -3.022918 -0.1951034 2.2145853 2.4366899 0.6227561 -1.1271303 -1.131816 -1.5060014 2.7305331 -0.74872184 1.9290915 0.32558072 -0.68810743 -2.6259472 0.057153724 2.8247313 0.16422468 -1.9208988 -2.122397 0.43596545 -2.474372 -1.3728768 1.194815 -1.3047011 0.5498192 -0.5829933 -2.4228635 -2.4060094 0.82657087 2.2329497 -0.9758373 1.7239864 2.351238 1.5670582 2.2775822 0.22208005 -0.24319026 -3.27085 -0.576061 -0.15020257 -1.3632293 4.052156 4.535392 -0.93250155 -0.6104559 3.8937826 1.0577389 -2.550638 2.2648706 3.4610746 -0.9695558 -1.4430819 0.23409475 5.7477922 -0.4012962 -0.21846236 -0.9748322 -0.006432593 2.0253718 4.9179893 -4.5186133 -1.6134887 2.4801967 -1.1497715 0.25539 1.0139253 -0.08501078 -3.1169212 0.6066911 1.0051785 1.5562178 4.166344 1.6330047 1.8170831 -1.2279328 -2.9261293 -0.1796289 -0.12443508 -2.4475605 0.55392635 -2.76936 5.8342447 1.5047519 -1.3973157 -0.66257733 -1.8877718 2.502874 2.2409816 0.18648592 -0.47360212 -0.7805097 5.569691 3.704978 -3.039987 -5.0838423 1.2872308 -1.9515936 -4.110255 0.26662406 2.5403802 1.2646711 -1.5391911 -0.6219747 3.000208 1.6838373 3.8537188 2.979884 1.7338309 -1.9613326 -1.2286205 1.4816922 2.4421675 1.3737327 0.47240934 -1.5765743 -2.6366868 -0.48342445 1.0693395 1.3421205 0.60110074 -0.8365543 1.7828983 1.2041464 2.6817963 1.6764019 2.1047993 0.08804841 -0.27689555 0.7677703 1.7432477 1.6594634 -2.6723907 -0.053370975 2.7170854 -0.103225276 -0.66820806 0.15722255 -1.8541099 2.0920756 -5.1446805 0.41705546 -2.689566 0.422695 -3.272521 2.704918 0.52375585 2.944471 -3.1347873 -0.37863868 1.2932279 0.5883856 2.0004272 -0.80569416 -0.64621836 -1.308687 0.3800076 0.8196975 0.024794467 0.40445656 0.9789795 -2.5118945 -1.447285 -0.45028886 -1.540676 0.36214042 3.347847 0.85915947 -1.771398 2.801168 -0.73336035 1.7037793 1.8497746 -2.2758503 1.3762825 1.0940082 0.27935523 -2.830684 -0.2336619 -0.57261646 1.1637429 0.7582542 2.5195463 1.4064758 2.5111713 -2.2292857 -0.8538159 -0.06766941 0.31086403 1.3576708 2.9464965 0.8155819 -0.06078631 -1.1339495 -1.0923988 -0.80311424 -1.3249921 -1.2587485 0.7491802 0.39660764 3.0939758 -1.4653658 0.20881659 1.0019445 1.1325072 -0.9156263 4.1940165 -2.4043965 2.1329997 -2.9933732 -1.4211586 -3.962581 -0.078644395 0.4167415 2.3094487 1.9011883	(3S)-3-hydroxy-L-asparagine is a non-proteinogenic L-alpha-amino acid that is the (3S)-hydroxy-derivative of L-asparagine. It is a L-asparagine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a (3S)-3-hydroxy-L-asparagine zwitterion.
10694005	-1.486129 5.0594354 -6.0666013 -0.04466304 -4.741069 -7.8226 -5.5619035 0.08244084 4.5159984 7.415813 -1.4766253 -5.306843 -1.9647163 15.544777 3.4818678 -0.87422866 7.3474092 -2.7573493 -15.433514 6.377526 -6.807428 -14.102586 -7.043502 -1.2925341 -4.7389703 2.1243236 -0.41325802 9.901079 0.7004529 -7.5096016 1.4829066 -4.558964 0.22103533 8.014995 11.423909 1.7663177 -1.6114942 5.141244 -6.1024575 -0.6926885 -2.0818975 3.8311777 6.576546 -5.9744077 -2.525174 -7.9522676 2.1488042 1.1041254 1.2792407 10.44336 8.785039 -5.0541854 8.6904335 1.6661017 4.1407933 2.593515 -2.4167566 0.4833388 -2.5688949 -0.6022757 4.7004814 -5.0570374 -2.3659177 8.521286 -4.152266 -1.1799164 4.4089947 10.979487 -0.35075638 -4.708023 -2.2821238 5.4915767 -9.211277 -3.8113477 2.3720632 -6.379585 -6.589466 10.273954 5.9343243 9.094895 -2.220747 -0.8927206 3.3025916 7.286051 1.9579643 -5.088657 6.7737617 -4.627255 11.703819 -5.947073 -1.4740988 0.9483554 0.09376417 0.38990784 -4.0088987 5.6354046 0.8344384 6.279986 -4.4526134 -3.627298 0.46691647 -8.8405695 -9.837956 0.58757097 11.360666 2.117939 0.6915431 -6.058216 -3.3310833 3.724681 -6.042714 -1.5204487 -2.4457 -3.0961406 9.44331 -5.9467463 3.6509693 1.2422843 6.9562387 6.684671 4.760868 0.84645873 -7.177504 -2.9415417 9.355356 -14.86129 14.476409 4.0067415 -4.6405973 8.816321 9.580789 2.7201686 -11.111544 5.907758 15.717718 4.3112326 3.5955153 2.3796172 8.866231 12.718779 -3.9482346 -2.0435462 -4.222278 3.6721005 9.3318405 -5.4177623 -4.78276 5.1506553 -9.868152 -0.7686849 1.323487 -3.494913 -17.056366 5.0953155 1.0380176 -4.5232964 11.083599 3.491046 5.7346954 -7.8589864 -6.931085 3.371498 -6.5300217 -3.8249674 0.42071682 -2.2971826 12.448591 6.11945 -10.5042715 -4.6042447 1.1473098 9.700273 4.514652 1.3760781 -2.3923397 -6.080637 3.0619385 9.6252575 -2.5881875 1.7961134 0.34284335 3.6413271 -7.4847097 -3.0035808 3.864443 -6.0411534 -7.5715876 5.247233 3.805762 3.465271 7.129516 5.0856395 0.20169418 -0.67141646 1.0252413 -0.22476962 5.641685 0.5235472 1.7674605 4.228668 1.4413505 -6.826611 3.7002165 10.127769 1.0451226 2.8663855 3.7576213 -5.69679 4.158717 3.9027703 2.840078 3.0774934 -0.35246742 -4.139294 0.081351586 3.4112883 -1.7156692 1.7689831 -1.3860528 -5.8871164 0.9500363 -9.593843 -3.2608662 2.5395212 -7.5017285 -8.953882 -2.690033 -0.40596753 0.3431499 -0.81955004 4.6323338 6.3764057 5.3645654 -3.3378272 0.34469765 -0.61830807 5.1522436 -0.33848938 -3.2202744 -7.173177 -5.680374 -2.572889 -5.149533 1.8352835 0.8029501 -3.4877577 1.4222703 -0.17005359 -4.6525273 -8.060239 5.266059 4.77936 -4.4301977 5.2821226 2.0784867 3.9780278 6.0623775 -6.5408535 -0.83821785 1.9857064 -6.600809 -0.30634487 -7.947532 -0.015056908 -7.5831122 -1.5813702 2.9614582 -1.8396971 2.991407 2.2776394 2.0174985 -4.307936 -4.160796 4.887076 6.878324 -3.393318 3.5099428 4.251342 1.6475472 -3.5851932 -11.466479 -3.2160852 -2.0108178 6.9626355 6.7259564 -7.675721 -8.248411 1.6168694 8.654629 5.17096 -1.1534646 -2.8591692 14.847601 -2.613308 -3.9801228 -12.923284 4.95692 -4.367111 -1.1718386 7.3864574	Phomacin A is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a macrolide antibiotic, an organic heterotricyclic compound and a cytochalasin.
10446	1.635069 1.5881991 -0.9258749 -8.209295 -2.5357597 -2.5006924 -1.6879041 4.521512 -4.9687805 5.010143 1.9482107 -9.2669 1.8897785 3.065156 -1.7456648 -3.4621031 0.76192665 -2.132326 -4.857728 0.82107276 -7.337593 -3.342769 -4.930076 -8.640204 -5.26059 1.6075768 2.1653075 10.525656 -4.402076 -3.677377 0.19017717 -2.5649123 -3.8386729 5.055371 8.077641 3.6871245 -3.1053972 5.4375854 -4.1056194 4.3913918 1.157628 -6.2439804 0.3449447 -2.2452142 -7.9031305 -1.99098 -1.2530841 1.7240388 -0.09682894 5.5592313 4.478019 -0.14123365 3.5405955 4.1452694 3.1297307 -2.208916 1.943715 0.8997934 1.0099201 -2.3311014 -2.0376627 -8.282394 2.8047154 11.707895 1.7844942 3.4516177 2.5626204 -0.6229403 3.8961442 -2.1988952 0.5323868 3.6903303 -6.9022923 1.898856 -2.9327202 -0.49347913 -4.700625 5.8759637 2.8866422 4.591594 -6.4294324 2.152454 -0.029552728 5.7567205 2.6925724 -2.7671516 3.1952853 0.8100798 11.05824 -2.246547 -1.4275293 4.132389 2.5839982 -0.021162584 -0.687388 2.01194 -1.2425691 0.52829814 -0.04490893 4.88289 3.6075172 2.2734814 -4.0256267 -2.1122088 -5.0762463 3.2157454 -3.3804085 0.9534428 0.8368618 6.337563 -3.8975363 -1.7409803 -8.203193 0.33164352 -2.6890283 -1.7307366 -0.82957196 2.197009 4.1053634 7.946739 6.024543 3.5551152 -2.3335056 1.4835707 -0.2716161 -8.850507 5.2982745 7.4594426 -1.8903205 0.34146628 9.430657 -5.905121 -6.8470407 2.5773346 2.6123326 -3.0787654 -0.5073873 2.9120216 12.094216 -2.1406498 -6.2420235 -0.29060972 -0.10970941 5.5980263 4.6392035 -12.6960335 -2.1794987 4.1215715 -7.5034876 1.4559224 -2.864613 -2.1396961 -8.744346 6.698913 2.4738295 -3.162988 0.85552776 8.564944 8.175783 -0.77210176 -4.672484 3.4329443 -1.4174079 -8.170823 0.15573978 0.5544286 2.5916934 5.562508 -2.4708884 2.3253567 -1.004389 6.8595214 -3.6240568 1.0198044 -2.5839531 -4.915911 8.44753 4.641991 -8.363612 -10.903894 4.5932126 1.1050549 -1.060482 1.6156911 7.738183 2.7525356 -5.3139973 2.1992104 3.5764723 8.017956 3.9817498 9.919597 -2.7181206 -4.1586475 -0.20290653 -0.45479044 2.7073405 3.6664848 4.149329 2.3580632 -3.2422948 0.43143928 4.222634 4.7684107 -1.7323713 -5.6677785 2.1035054 -1.4971569 3.4663236 1.1522547 -1.2856447 -0.33404848 -1.4157846 -5.6747217 -0.89465594 -0.9489006 -2.2744853 -1.3055513 6.543518 -0.9435962 -2.0325735 4.4279666 -4.0575438 3.2583675 -14.173542 2.7412298 -4.013124 2.7852752 -5.3006096 6.1991286 0.47053972 0.6153253 -2.0623822 -6.368957 5.7451653 -0.4866513 6.541455 -1.5919539 -1.0400718 -2.210711 -2.5582469 2.3473651 4.185339 -3.8566625 1.8986598 2.6017108 -1.7341965 -2.3352888 -3.7362165 2.206376 3.4812691 0.9539336 0.28295213 2.484423 0.93036515 -1.5954736 5.0920496 -3.1716435 -2.5369732 0.5336093 0.76361966 -1.8750134 -2.5208292 -2.5672278 2.6240597 4.1278257 3.3645859 -1.4750897 4.1630306 -1.9444205 -4.160501 -4.2646384 0.28613728 1.3648875 3.2969828 1.4844551 1.3059803 3.6899443 3.018712 -4.3377085 -9.029527 1.3134086 -3.7180114 1.3085461 4.7971516 0.4972974 -4.0056505 -2.0332468 4.764009 3.3467295 6.139555 4.086232 5.4074574 -2.2664747 -2.2420695 -8.1794615 2.168224 1.4752392 0.37527102 4.3455505	Neophytadiene is a diterpene that is 3-methylidenehexadec-1-ene substituted at positions 7, 11 and 15 by a methyl group. It has a role as an anti-inflammatory agent, an antimicrobial agent, a plant metabolite and an algal metabolite. It is an alkene and a diterpene.
45266807	-1.4950345 18.768242 5.8642993 -6.7006793 -10.379674 -33.337032 2.027765 -1.2856271 16.223112 7.509503 3.2842333 -7.846609 -13.295302 6.5442266 3.2339764 1.5920632 13.506247 -8.7946205 -37.949852 22.606771 -9.875596 -31.691364 -21.686844 -10.543134 -11.097229 6.7233343 9.381463 14.848307 1.9654249 -12.628365 7.1161165 -11.614892 1.0378047 17.575403 25.768803 3.8512294 -7.762683 19.65663 -0.95783573 1.0887781 -20.089819 13.70996 7.5656548 -2.4851007 -8.329926 -2.014267 -3.1560335 12.753584 -11.6482315 29.333588 15.650617 -4.8931475 13.294026 6.0397477 16.094252 6.820971 -2.8158383 23.38536 -4.177229 -4.504895 13.790972 -14.888249 4.524805 23.070026 -13.123989 -3.9590995 14.665104 5.709348 2.3741355 -10.376577 0.06929833 7.212353 -20.262218 2.784249 1.4833735 -6.120188 -21.312887 19.919395 2.763265 9.597164 -18.16737 -15.756278 -6.071724 7.135304 11.620402 -10.812509 12.845891 6.2605944 18.125584 -1.9108225 0.8728068 -2.8341634 -2.9794374 8.663935 -2.5412164 5.5531063 14.277224 0.47138444 -7.5364504 -8.5578375 17.878984 -5.4627814 -23.362656 -6.11273 12.354396 5.285484 -7.6688585 4.2058525 0.6601827 12.580792 -12.270909 5.7069483 4.0231023 -2.6254718 27.659616 -15.149744 -9.081601 10.579329 17.937082 12.444888 8.542821 6.943892 -22.912418 -7.8421316 14.308501 -26.803808 21.779327 21.605194 -19.13112 13.635517 -0.31790614 12.532299 -30.176785 24.428743 38.985184 1.2057482 5.012736 -2.5408373 36.491444 20.810722 -10.261528 -1.6782734 5.3972535 11.138046 33.340252 -23.523478 -13.61657 26.559183 -14.622015 2.38548 4.8281817 11.548089 -21.117685 6.067465 7.6159296 11.50514 33.535202 20.776997 28.779339 -9.103375 -28.075628 -4.366635 -15.651061 -1.9652678 2.4182107 -7.0813427 45.715282 8.266101 -20.628025 1.525866 11.574609 14.632726 17.207315 -6.7626038 -7.526725 4.8572717 32.976746 27.622635 -8.799152 -1.8134243 -14.500358 -3.6945617 -20.7025 7.618324 6.33669 1.1722641 1.9407207 -6.956153 11.4584255 1.2100506 17.439823 12.239414 7.234547 5.7898946 3.393093 13.549037 14.283867 4.2686357 7.8792253 0.73262805 -1.6055429 3.9561446 10.811939 21.402897 10.825395 -2.4446654 5.3117003 -5.444924 3.304909 12.943755 10.42895 -1.5406221 -12.835689 -4.2165685 -0.50054187 10.092291 -6.849282 -2.848797 13.573011 -4.297267 0.81824356 2.242002 -6.5246563 22.664257 -17.291552 -14.385979 -14.406955 14.048218 0.69199514 12.075642 4.2432632 7.118924 2.3305953 -0.9120449 2.2038171 -1.9328455 14.662878 3.9863584 -25.865955 -18.885658 -0.7785403 -2.0487423 -5.5383463 -1.1706223 15.456986 -3.5862792 -1.7754351 -7.9581814 -8.68146 -2.885197 13.09544 7.156904 -9.441304 10.665331 9.154212 11.238565 4.65861 -22.299713 -6.3855386 5.831117 -13.6442585 -11.586382 5.490488 0.7806339 3.7348888 -7.0408125 13.58589 5.32077 16.90206 -9.242343 2.865383 5.86737 -4.0615606 4.693688 26.006788 24.007593 -4.3116827 -9.170798 5.815359 8.155886 -3.0097852 -0.047833353 3.9536264 1.8838482 14.679254 -14.055085 -13.40355 -2.771004 18.500402 1.9998934 14.349101 -20.032951 36.321674 -5.826056 0.089032635 -32.718105 -5.053032 -10.90778 18.238922 13.177477	Alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc is a tetrasaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
19743055	3.2009327 2.7140312 2.117334 -5.7116046 0.2546702 -3.8187444 -2.5059233 4.0678062 -4.9875083 3.4736571 6.2221246 -5.7436085 2.2443526 -2.4406548 -1.1088135 -3.7042198 -0.3778598 4.059429 -6.328724 -0.30590194 -3.7972379 -3.1529434 0.15758918 -10.162224 -2.4557216 5.587468 1.5021827 7.6468625 -4.500022 -4.5014367 -0.24459116 -4.2655287 -0.74747515 4.315505 6.357777 4.359402 -2.9026754 9.617254 -1.1014551 6.0760593 -1.2625974 -6.840708 -0.13407257 -1.5599308 -6.219124 1.0513804 -1.7297839 1.280779 -1.0290579 3.3386283 6.0021496 2.7060146 4.129843 4.6828175 2.7769215 -5.0357513 0.6819405 -0.93960845 0.42642882 -2.167295 -0.7519727 -6.737765 -0.2731226 8.752722 4.5022516 0.8004468 -0.30820322 -0.7985596 3.3694406 -3.317346 1.0769994 -1.7286967 -4.0344853 2.9348779 -2.3127158 0.03824182 -1.7491798 4.317137 1.5072899 1.0467019 -4.9439263 -1.843757 0.12927619 5.4481544 1.5258908 -0.34438393 0.120231 1.6932448 7.5838356 -4.04035 1.9060528 5.0182657 4.313563 -0.7430756 -0.33893508 -0.8998616 0.98387575 -0.59923965 3.0448472 5.1496267 4.153399 2.3314095 -3.6942222 -0.46503177 -6.5690675 4.4459705 1.3307817 0.057588786 3.143666 6.21638 -3.0640445 3.9748292 -6.751777 -2.1980488 1.6767355 -0.5447465 -1.653042 3.2917488 5.0067544 7.0673165 9.4606 1.4072795 -2.754431 -0.99171567 3.2124565 -11.154899 5.1677413 7.87203 0.32158974 4.570214 7.654784 -6.2144217 -3.892304 3.1299565 4.637523 -1.4529946 4.057022 1.1527023 9.695303 0.49416035 -3.809353 1.1843752 0.27832872 3.7146833 7.381268 -11.452253 -3.8533998 7.824073 -4.731321 0.35263634 0.7062246 -0.05527252 -4.8364596 1.4198692 -2.9594116 2.0373857 3.0130448 6.7020016 10.155602 -0.7709668 -7.6343765 2.8165572 -2.9591067 -5.4264107 5.9461026 -0.037990503 3.2848988 7.8362575 -3.7853637 5.038506 2.432028 7.1045294 -1.2361016 1.6294222 -1.7070382 -0.28634125 8.863481 3.4245574 -7.3783555 -8.656237 1.7033085 0.90058285 -3.9046123 0.7303801 4.6358805 2.3062913 -2.7974231 0.6089026 3.1817112 6.4860854 2.0175383 9.503766 -1.6734746 -0.06532946 -0.662058 2.0992668 2.2968602 4.085062 4.0395455 1.2996289 -4.7885885 -0.25085187 2.4631877 2.7154317 0.5445343 -5.9638658 1.3731645 -0.4894887 0.82052016 -0.030393958 -4.124892 -0.20331794 4.545161 -6.9118276 1.836843 -2.0820918 -4.711131 -3.0159929 5.458416 -2.241635 -1.9491925 5.3647666 -4.8464813 3.6352403 -12.775024 2.3695047 -3.348555 -0.35566935 -4.564478 4.9845977 0.11605651 1.8816108 -3.5993028 -3.1945157 0.5368617 -0.45102492 7.654727 -1.3141452 -3.500813 0.096683726 -0.67751515 -2.476854 1.7581306 -1.9131312 2.1443431 2.9929125 1.6865667 -0.60441566 -3.2837324 5.9153976 4.722557 -0.43374285 -1.3332781 1.79134 0.99562687 -2.524867 5.1943884 -5.262228 -4.709908 -4.40691 1.6618341 -4.114508 -1.300613 -3.4635246 2.8993955 1.0135696 1.4845107 -4.498376 5.818453 -2.2375066 -3.7803693 -3.1755128 1.9621918 3.1957836 -1.0115047 7.727742 -1.7337812 -2.0150506 4.6571417 -3.45268 -5.0279813 0.62167567 -3.0448432 -1.9855839 5.2935834 3.718302 1.7538428 -1.3718722 4.135264 4.9036717 6.4248056 2.383881 3.349576 -0.25137478 2.2551792 -4.551182 3.5882752 -0.049997136 3.2299433 3.8586044	(E)-hexadec-2-enoate is a straight-chain unsaturated fatty acid anion that is the conjugate base of (E)-hexadec-2-enoic acid, obtained by deprotonation of the carboxy group. It is an unsaturated fatty acid anion, a long-chain fatty acid anion and a straight-chain fatty acid anion. It is a conjugate base of an (E)-hexadec-2-enoic acid.
20056510	-4.5599 1.9187517 -1.0830112 -0.8853044 -0.47021535 -7.1037445 -7.150174 -1.6711323 -1.2812603 1.8553019 8.718016 -10.219762 0.6927767 15.990045 6.657267 0.8241782 5.647293 1.6323895 -9.845914 7.6051598 -3.3049033 -0.8801176 -0.09997603 -7.456533 -0.752784 0.5440937 -2.5365782 12.777049 -2.661195 -1.403126 3.4624083 -2.7527323 4.645341 5.036345 0.98928 2.8018646 1.0558283 1.7916889 -0.40264815 -2.2071724 -1.8074956 2.7771652 -0.25230265 -7.231891 3.3547795 -8.468572 7.749437 -6.694081 4.193898 4.912815 5.251003 -4.214337 3.425311 3.1159048 -1.4616297 2.0961976 -4.6930895 -2.1323152 -4.5593204 -2.3948705 -4.748917 -1.7907975 -5.400093 6.3438873 1.7315459 -5.197263 0.18931724 0.4462078 0.78606445 3.609579 0.93362784 0.49114475 -0.6902176 1.087974 -0.6784816 -3.2999563 -7.787542 12.056615 8.546572 8.113924 0.2594185 -4.7276626 -1.2449961 1.7894523 2.340306 -2.8287258 -1.5970104 -5.8737683 13.747006 -5.069283 -2.416706 -4.9735603 0.76529807 -0.7896663 2.3450253 4.180891 0.5138986 1.6837089 -2.18782 -0.45577592 0.179887 -8.805388 -7.8384166 -2.4678574 4.042473 4.054836 0.6418814 -9.249011 1.3932463 4.641624 -3.4324803 -3.179407 -5.362892 -2.346732 9.904354 -4.2062902 2.536544 0.80873775 2.9968166 4.300317 3.8365488 0.78126496 -3.7189293 1.3806157 9.531736 -11.144638 8.182885 6.066953 -4.386011 4.184129 3.2017202 0.6694592 -10.70688 2.5722885 9.867786 6.097791 0.16202393 -0.4094156 4.3045444 7.3622375 -6.3949037 -0.9847444 -1.7377417 2.780822 8.342537 -7.033229 -3.298092 1.1484135 -5.8494887 4.2670302 6.4198055 -3.5652168 -14.017087 2.7617853 -3.057508 3.7223847 6.35325 0.7577027 3.5955644 -7.326215 -6.4619923 0.10163938 -5.8289347 -2.7290776 6.968997 -4.724585 9.638537 6.664908 -3.2459402 -3.9248307 1.4456707 2.5562005 5.9209127 -1.5283884 2.6221168 -3.2618582 2.4133613 5.6510963 -7.2694016 1.6114697 5.6319304 -0.18422562 -5.909954 -4.1012797 6.809086 -4.938684 -5.39868 4.4471607 -0.79663587 3.5589902 3.59166 -3.4184046 3.0062726 -1.4626282 -4.6079726 0.9533109 1.950984 -3.5045896 1.4361109 0.812621 5.663443 -5.059872 3.9985776 2.1146708 1.579441 1.2582059 -1.5788572 -1.3350034 2.316933 3.932831 -2.1678262 3.9579697 0.7597893 -1.1152911 4.6469965 1.6778518 -0.448155 3.7068667 -1.4957101 -1.6221142 7.540044 -10.051954 -5.860046 -1.2381806 -7.015649 -3.2676802 6.2947135 -2.8643088 -0.8870852 -4.3596196 3.6155078 8.439382 0.9426179 -3.481089 -1.0912699 1.8648868 -1.629617 1.3480029 -1.0531245 -0.87485135 -0.3286815 -5.9092937 -3.639747 0.07397005 -0.3451794 -1.9770967 3.4705875 0.12608877 -2.9688892 0.78894985 1.0558286 6.9754443 6.666277 -0.08138005 -4.790129 -0.2034939 1.7873614 -6.5416303 1.2955832 -5.3350186 -3.05176 -4.9310904 -6.4016514 2.9726832 -8.271987 -1.043367 -3.2179847 1.6360254 0.98181105 5.5647078 1.9641759 -6.4729624 -0.026907958 10.373304 10.596738 -5.90859 3.4907646 5.270577 -0.24323341 -2.7079377 -12.672503 -6.286753 -10.414316 6.646715 7.3955936 -5.366903 4.5371304 -0.3490982 6.7909493 -0.6548064 0.30706817 0.22151503 10.519188 -3.525253 2.2031968 -5.0041447 -0.25817198 -2.5398138 1.7299083 7.131825	(S)-codamine is a benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinolin-7-ol which is substituted by 3,4-dimethoxybenzyl, methyl, and methoxy groups at positions 1, 2, and 6, respectively (the 1S enantiomer). It is a benzyltetrahydroisoquinoline, a member of phenols, a tertiary amino compound, an aromatic ether and a benzylisoquinoline alkaloid. It is a conjugate base of a (S)-codamine(1+).
3082032	4.5114284 20.282726 3.0932488 -4.4915357 6.2299075 -23.429518 -2.2074738 14.446713 6.697565 12.204095 14.080128 -12.334515 -1.2072715 10.045161 6.0693736 -7.0761127 8.837527 -1.5568074 -31.687056 14.520442 -18.195822 -15.718003 -18.84673 -12.745908 -16.53295 4.6988606 4.031418 15.530832 -5.9468107 -12.616332 0.121673465 1.7584999 3.9469404 14.640899 18.689692 7.587841 5.1117973 15.362966 0.83532995 1.4034129 -11.663692 2.1733553 -5.660062 -7.4996753 -16.797455 0.6811989 8.079544 -0.501631 -2.2462957 8.257536 18.468237 -0.97824 10.828142 9.555021 16.9617 -3.3278623 1.3781368 -0.7064332 -8.453164 -12.537154 4.377005 -9.201691 11.3923855 14.096295 -6.5641103 -0.35417035 5.9486575 2.4119937 5.243785 3.2173734 0.66243863 7.9181476 -19.840466 8.612742 -0.50674933 2.7982664 -17.72133 8.737484 5.5038033 6.8466315 -7.5043707 -9.008316 -0.8320991 7.759387 1.0446874 -2.4493196 11.706447 6.20058 14.125894 -9.671986 -4.8664064 -2.7683954 6.53034 3.9379876 -6.1569834 -0.34024397 14.003105 -2.95427 5.144129 1.7256818 9.76589 7.873616 -11.211217 -1.4536247 0.9663348 -3.3077276 1.0012636 0.09109997 6.752073 19.770325 -17.378458 -4.942963 -10.043058 -2.8266513 13.134045 -3.0006874 -2.8952289 1.6211953 11.823052 11.640781 15.387606 -1.4678888 -24.1823 -0.42881998 10.571466 -19.469048 27.026777 12.777471 -4.270103 18.828056 10.803261 2.567924 -16.767036 18.233301 25.42073 0.23405507 7.5080376 -0.58626646 24.811953 16.251705 -0.678905 -5.728288 5.0153356 15.511822 25.310625 -19.977728 -6.3764424 24.92253 -22.87184 3.1914337 16.106457 0.3373403 -22.63497 3.5625908 -6.463253 5.429703 19.13447 18.477018 21.490728 -11.509417 -11.910254 1.185621 -21.650906 -7.771763 7.4758267 -11.276096 29.594246 10.048541 -14.143269 -3.8129504 6.062425 9.826859 12.5500555 -7.192846 1.3721863 -6.203343 21.997215 7.8893476 -0.099233 -1.856412 0.94392604 -2.9473813 -5.6125207 -1.8949404 14.482068 0.7606253 -0.5728021 -4.984304 2.0361006 -3.8635912 15.532958 9.3539 4.463487 -5.0413737 -4.1038637 8.012547 2.589746 -5.071193 -3.34162 -2.1935275 -6.4838076 -9.618441 12.076223 15.299898 2.8448186 4.894238 1.9997637 -3.2510939 11.864444 13.192239 5.183574 5.391453 -0.4070402 5.2291117 0.82370925 11.456373 -3.9227107 8.987028 10.91991 -1.2221749 -3.405652 -10.14253 -7.1003203 7.565391 -12.9875555 -10.6780405 -5.1950245 1.3178927 2.1200926 -3.1370995 -1.1632379 11.805338 -6.1741805 -3.9817193 -1.1414268 1.8486904 15.028611 -4.143405 -3.0249717 -5.289017 5.163811 -0.15230986 -1.3475317 -4.986612 11.395157 -1.884335 0.33736998 -8.118098 -2.9348218 -1.166356 12.612246 7.8428 6.1658545 1.0141265 -2.7648387 7.845044 2.9622774 -19.96468 -3.8750985 -1.144395 -3.8816032 -8.257138 -4.347589 -1.8603637 5.0686083 -4.307709 8.984133 4.360646 7.9613166 -5.3337893 0.6687782 6.5342264 11.521381 -4.1372905 21.765984 4.7591834 -2.259104 -12.025268 -0.4092371 3.0061865 1.8968773 -6.5758705 -8.420623 1.3178799 11.433 -11.293819 -0.47230732 -6.032725 8.614217 -5.546775 12.764511 -5.7095594 14.254533 -5.419434 1.4796584 -14.950495 -4.352807 8.470601 6.2955313 5.99246	Formyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of formic acid. It has a role as an Escherichia coli metabolite. It derives from a formic acid. It is a conjugate acid of a formyl-CoA(4-).
132282529	4.7313066 9.319045 1.2939804 -6.264756 -2.8068748 -8.112503 -6.0999317 1.4964454 -11.085106 8.583647 14.020025 -7.7125826 5.4373794 4.3944955 3.3744857 -4.5986304 6.140647 6.5480766 -14.4784155 4.8852177 -2.4247284 -2.8804033 -0.41688645 -10.108188 -6.8488083 6.673519 4.210631 14.629237 -6.1829743 -6.7980013 -1.5074651 -5.7202663 -4.321407 5.719573 14.889356 8.8609295 -0.45053533 8.959435 0.15253913 6.3017397 1.7290157 -8.547812 -1.4672211 -1.0208734 -9.33839 3.0497766 -0.59662676 1.5028098 -3.4396534 3.5350919 8.584884 6.5584826 6.808209 6.505535 2.3428674 -5.2044787 -3.0039165 1.751601 1.6006296 -5.6933417 0.74677235 -10.017346 -1.7593747 12.187789 2.9343894 -0.3412625 2.8714046 0.8127864 6.1630325 -11.74045 6.5997534 -1.1220433 -5.658342 1.954416 -0.74777126 2.8602946 -6.009369 9.52104 3.8578007 3.9116719 -4.145297 0.28234923 2.410101 12.266267 2.6282957 -1.4617798 -3.354611 -0.88564277 11.163443 -8.104002 3.5405753 3.3731537 9.231699 -2.6397793 -2.598654 0.28581953 -1.2093502 0.6578411 0.72325665 3.5648148 4.831836 0.5321857 -6.7214556 -2.0799716 -7.493737 6.9264755 -2.445518 1.2214335 5.262511 8.468896 -6.4564376 0.3542506 -12.995019 -6.2063403 -1.5687325 2.543929 -8.627684 8.065082 6.3465376 10.5746 14.861267 0.25716832 3.5841815 1.768165 10.480216 -20.918535 10.541829 14.168787 -6.256844 10.60029 10.469121 -7.6881547 -4.756815 2.2665966 8.874141 -6.2668757 3.2946665 1.0528969 13.473091 4.4679027 -3.7149377 0.57386243 4.91431 6.0453134 10.170456 -16.330673 -5.026128 9.733646 -7.931951 -1.8402663 -1.3286705 -2.8490417 -11.272366 3.071243 -1.4737297 1.5395288 -0.72098744 10.600018 15.900633 -2.788664 -12.022301 7.8614764 -0.5607629 -5.8168397 9.628101 1.1880563 3.5668964 11.617818 -3.516169 5.6719294 -0.32997593 9.641929 -1.4173272 4.200202 -1.7503433 3.4008389 15.009701 3.9839282 -7.2597637 -5.3762493 1.9916204 2.6962738 -7.620793 -1.0055522 7.9308267 3.6848254 -6.4308715 -2.383523 4.9006257 7.7408433 3.903142 12.33411 2.3671007 -3.877102 3.6843975 7.7978926 8.626373 4.0132866 7.685194 2.3309739 0.36047915 2.6486316 2.560754 -0.48555464 4.9764037 -5.596419 1.1745017 -6.944648 4.405217 -3.742756 -2.8600092 3.6684806 7.9099097 -10.585236 5.208517 -4.200106 0.78503084 -7.9665728 7.1056323 -4.4729033 -3.540606 10.537519 -5.8826647 4.778035 -16.965555 4.851812 -9.591288 -0.047540076 -5.1012816 6.922467 6.4651837 2.2807457 -0.1768415 -6.0368176 3.76384 -1.1352894 9.956157 -4.456147 -9.6445465 -9.176064 -3.6616857 -2.0276957 1.4799259 -4.0141883 -0.44019854 5.876832 -3.222676 -0.8448959 -4.926297 11.722231 9.955613 2.8259368 -1.6265633 2.3706677 4.57935 -6.185039 11.096596 -1.454807 -10.592589 -5.837615 5.4915404 -6.7262044 -4.285091 -4.3026457 2.4886806 2.9781327 10.139424 -4.048643 9.283134 -3.4629424 -6.6849475 -2.0475612 0.42774683 2.9550471 -1.4490151 14.134946 -0.90787804 2.8535783 7.6927476 -6.1061373 -8.732782 7.8357377 -4.129986 2.5212874 8.530677 7.9901385 0.729275 -3.802765 9.070122 7.8237934 5.7479677 1.7822897 5.3498707 -1.6758542 3.1055713 -0.8771137 1.8117708 2.1565201 3.3855402 2.2197335	(7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoic acid is a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid in which the chiral centre at position 14 has S-configuration. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoate.
135428690	-1.48616 5.3132496 -3.0208347 0.4605341 -1.6276897 -2.1570015 -2.8653347 2.0849535 1.9748075 1.7715008 3.463339 -5.808651 0.3305477 8.2736845 0.88029623 -1.8482715 2.2528784 0.4081087 -10.14242 2.505508 -2.459182 -4.996381 -3.3333762 -1.686698 -3.823437 0.80315775 -1.2616023 3.1245544 -0.30382222 -4.754918 0.7011445 -0.8872622 2.2227902 6.411246 5.3617544 4.0276337 -0.57398516 1.6696563 0.25808796 -2.6922584 0.90336573 0.36963052 -0.5092435 -4.6993585 -3.1766615 -0.24024412 1.3439417 1.5286156 1.3125616 1.7147691 3.2675302 -3.0013123 1.5179281 3.1405883 -0.043546967 -0.100024104 0.9146926 -2.5330582 -3.177908 -1.6164638 -0.21347113 0.49532527 1.0891933 3.619935 -3.3380806 -1.2391512 1.0467693 6.015182 -2.6861293 0.020276293 -0.17118731 0.86385125 -5.6118646 -3.834788 -0.2286312 -0.4617444 -1.3526435 5.240498 4.521915 4.9606323 0.3351441 -4.013953 2.2689667 4.7587276 -0.89711297 0.44768828 2.7825155 0.36298677 3.1757445 -3.883251 -2.1584902 -1.8029102 0.94011897 -1.0189348 -0.80860215 4.1145306 1.150061 0.24368078 -2.253016 -0.30124846 0.17751667 -4.1001053 -4.414482 -0.49392503 4.374233 -0.6466003 3.3660438 0.40711942 -0.9522816 3.1498315 -2.5896757 -1.080247 -3.0463917 -4.8923917 6.406957 -1.7533866 2.528733 -1.1694344 2.6759396 5.709493 2.6437316 -0.468501 -7.8502846 -1.3432727 4.274944 -2.8261795 7.362525 0.14997318 0.64934963 5.6435323 3.4839406 -0.5468583 -6.221673 1.1597397 9.162891 1.5619783 2.5026832 0.6464149 7.388677 7.0988626 -0.6204963 -2.9121108 0.09350156 4.6294484 4.9130645 -1.1648948 -4.537624 5.7334976 -4.947392 -0.00753083 2.6211574 0.52069193 -12.431641 -0.4428534 -1.3983219 -1.9416716 7.56078 2.37321 1.9050055 -6.3758483 0.44001263 0.6904203 -6.326059 -1.712205 1.7236978 -3.7131875 7.266722 3.7949018 -1.7095937 -1.1055624 -0.49096814 -1.2213557 3.4873402 -3.5783045 1.4260365 -1.6479951 2.3339705 2.068393 2.1515386 3.0136206 -0.8732124 -2.3393617 -1.0290266 -2.3289633 4.6385603 -4.21458 -3.753791 4.138305 2.6849658 -2.212336 7.964996 3.1408772 -1.794866 -2.5277722 -1.4157846 1.1986547 1.5610216 -2.4404645 -0.022158623 -1.6094207 2.309401 -3.8337088 3.1601558 4.654321 0.4072687 2.7953393 2.3431818 -3.7958066 4.459126 1.9096467 1.82365 7.214184 3.5149524 2.7768514 5.8671565 2.005634 1.5817122 4.5552144 -1.511992 0.22176376 1.7321966 -11.373974 -3.027626 -0.27289063 -6.5568376 -3.9357977 2.8067892 -5.0818357 1.7316725 -3.1910431 -1.2412629 4.2652674 -0.44159418 -2.4017832 0.40891552 -0.037478387 3.0200443 -0.04917171 2.9723432 -1.7951231 2.2987719 -4.5446334 -3.6849253 0.4651868 -1.0719548 -2.949913 2.5062225 1.039562 0.6026465 0.031577166 4.659324 1.1109695 1.048501 2.6566858 -0.29742125 2.1173458 2.192905 -4.9543796 0.14139037 -3.1723113 -2.1258311 -2.870824 -5.8938823 3.3673742 -3.860215 -0.0052379295 1.3072482 0.56298953 1.8276577 0.39376497 0.5441848 2.4523306 -0.23465091 3.0294738 4.1533422 -1.817321 3.9749367 2.1891742 -0.0136212595 -3.3856983 -2.6835861 -3.0336785 -0.43108195 2.3421664 3.6782112 -3.3674812 -2.9031131 2.2667089 3.0976946 -1.5380464 1.24158 -1.6258199 6.7605433 -1.2590756 -0.97055864 -4.432856 1.5397345 0.39516568 0.020419411 1.8750048	2-amino-6-hydroxymethyl-7,7-dimethyl-7,8-dihydropteridin-4-one is a dihydropterin that is 2-amino-6-hydroxymethyl-7,8-dihydropteridin-4-one with two methyl substituents at position 7. It has a role as a metabolite. It derives from a 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one.
61482	0.6293918 1.3831539 -1.528602 0.8852148 -1.139513 1.3704274 -0.0141970515 -0.96479666 -0.33871776 -0.15376216 1.5443544 -0.67452633 -0.07650305 -0.24182707 -0.15717742 -0.5983656 -0.015616059 -0.8149577 -1.6930035 1.7830975 -1.4405825 0.7841468 -0.35011786 0.55660903 -1.0862405 0.46112555 -1.025948 0.23817535 1.0829258 -1.0598873 -1.0850933 -0.7543413 1.3848381 1.6417313 0.7902348 -0.0051615536 0.6949833 0.63811445 1.2755005 0.96720934 -1.2289937 -1.4859226 -0.42348346 -0.75712115 0.0220761 0.06063932 1.6249762 -2.9623036 -1.5306958 -1.0179628 0.9686407 0.23460421 1.5919273 0.8392025 1.8858349 2.339737 -0.9509721 -0.28772324 -1.5078843 -0.06573976 1.6119318 -0.19915824 0.3186677 1.405815 -0.80965614 0.93770057 0.6671386 1.8704824 -0.81612444 0.45788038 0.14762035 0.8909944 -1.0907961 -1.0163743 0.29883137 -0.09518963 0.98876333 0.30944312 2.0599282 1.4316877 0.2712396 -0.85197175 -0.63743913 0.95503366 -0.5000533 -2.0042355 0.454436 0.95972675 1.7578335 0.6698135 0.04584685 -1.2005262 -0.57097495 0.2420833 -1.5876362 1.791961 0.7234603 -0.40644807 -0.3720081 0.14012162 2.4324663 -0.76220036 -1.6480861 -0.1927985 0.059366994 -0.5613556 0.9529526 1.4031787 0.025440425 0.36018273 -0.4548615 0.47510839 1.1594832 -0.3952051 0.07928616 0.6357918 -0.24488847 -0.8459227 -0.7914972 -0.3346379 0.37872058 -1.6354156 -1.1770877 0.06263031 -1.0483749 0.2798444 0.39549157 0.032767043 -0.09219834 0.41979674 0.58202755 -0.8923006 -1.3722198 1.0565605 0.99287915 0.013408124 2.048751 -0.30757648 0.8593284 -0.73003256 0.47935253 0.7120839 0.00892999 -0.4504369 0.7258737 -0.57733756 -1.3262377 1.52566 0.3046918 -0.21138878 0.29925007 -0.72337407 -0.59484756 -0.080655545 -0.11131805 0.90378016 2.0835652 0.039049983 -1.9872773 0.5946406 0.5856145 -0.5233239 -1.5201534 1.1260879 0.2519671 -1.9737318 2.644875 0.92323846 -1.2258453 0.25260976 -0.7315289 -0.63290274 0.8131442 -0.14090553 0.8953652 -0.77396595 0.75978804 -0.5920498 0.3833136 -0.42869455 0.24871379 0.59781986 -0.17997608 -1.4359064 0.07596696 0.98623884 -1.9858801 1.3495474 1.4692404 -0.3586989 1.5818118 1.7216308 0.06992689 0.40438846 -0.6973388 0.26360682 1.9412262 -1.0885282 0.4375219 0.36402076 0.28247705 -1.5161877 1.5107888 1.1008477 0.4392257 -0.0890805 -0.01506418 -0.037469804 0.37546575 1.2786188 -1.4773074 1.785156 1.3512094 -0.10374786 1.8122747 -0.17412296 -1.1958246 0.91188383 -0.037152573 1.408852 1.3206613 -3.3699489 0.3612892 0.6943428 -0.54623526 -1.0973483 -0.0011955574 -2.6308331 1.8017939 -0.22228007 2.4016335 1.8768504 1.1259155 1.5240343 0.78031456 0.5893441 0.17711249 0.9523008 -0.3012661 1.3465669 0.5855488 -2.4835825 -1.3447664 1.6576791 -1.6009256 -1.326981 1.4862889 0.14004068 -2.564294 -1.6528723 -0.14819378 0.44796413 1.8382113 1.5674578 -0.16078982 0.23600006 0.38845658 -0.3641649 1.151148 0.06328905 0.18172194 1.1136919 0.6466118 0.39497176 -0.13182867 -1.3378129 0.1672233 -0.5705952 1.0878483 0.5407139 0.261946 0.08182821 1.002094 1.1444943 2.2986522 -2.4232476 1.0790915 0.8736216 -1.0383427 -0.66525936 -0.9911281 -1.9331391 -1.980526 1.210691 1.3915238 -1.3064456 -0.7190112 0.10315052 -1.0541931 -0.19734731 1.2135018 -1.3647509 0.90527683 -2.0396328 1.0906836 -0.52025914 -0.5926713 1.8572488 1.3590858 -1.0267148	Copper(II) chloride dihydrate is a hydrate that is the dihydrate form of copper(II) chloride. It occurs naturally as the mineral eriochalcite. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is a hydrate and a halide mineral. It contains a copper(II) chloride.
5460420	1.4610646 0.81188107 2.160389 -2.8371305 -6.021198 -5.3599615 1.5686176 2.3260717 -0.54550487 3.7146041 2.3058507 -1.5576284 0.5244423 -2.1756883 -1.9001671 -2.991869 0.8233769 -1.3514328 -3.1133728 1.5852396 -6.356126 -4.684532 -2.2016406 -5.3340163 -3.117259 1.3060548 2.3980043 4.1043415 -1.476859 -4.3171864 -3.3848343 -4.316959 1.1729456 4.0004635 2.5907314 2.04553 1.224784 3.1618745 0.00048377365 7.84518 -3.1904902 -1.2576623 1.5184821 -0.45232195 -2.966916 1.8884258 2.2107406 -0.5859419 -2.9913342 0.66734517 5.5980005 0.52336705 3.0886393 3.3168268 3.8962145 2.6129797 2.7109718 -1.1457925 -1.5183228 -0.72118795 1.9110909 -2.8922565 0.65163916 1.9666655 -1.4863902 1.5135256 3.1764972 0.46494496 2.0844648 -1.4208641 1.9503748 3.7547698 -5.180399 -1.5870136 -3.642067 -1.4271048 -2.4772656 -0.95922685 -0.015127018 1.3656819 -1.8571706 -3.827047 -1.0744275 0.6148738 2.161678 -2.3289378 -0.99698824 5.2101607 0.00095149875 1.8823421 -1.9115001 0.6020932 -1.2240596 1.904401 -2.9029808 2.6003168 2.0751543 -0.44649592 -2.1400557 -0.19121805 2.8632367 -0.8873607 -1.5223969 -2.2761712 -3.062776 -1.5229189 -1.8133913 -0.06596191 0.68827826 2.767952 -1.4894291 -1.5696927 -3.0596611 -0.51052344 1.5608292 0.51858735 1.6353652 -0.5051961 1.9763824 1.2326945 3.0306897 -1.9667189 -2.332506 -2.3589513 -1.3111954 -2.4922793 3.7589817 4.815853 0.07772187 1.6412271 3.4972234 -1.3651752 -4.909634 1.6551497 2.7154493 2.1381397 1.6861901 -0.21197079 7.434297 -0.663649 -1.7246772 -0.24223381 -0.09850952 4.5662365 5.093029 -5.5979676 -0.8697093 3.148895 0.46652666 1.0497323 -0.18328744 -1.5368046 -4.4844346 -0.41215608 0.44895712 0.59629506 3.3992927 1.4333391 2.686878 0.2836326 -4.6891575 2.0218835 -1.0849352 -3.7894266 -1.2730498 -5.4786468 5.230517 3.3062017 -3.9259274 1.6367315 0.30227268 2.8854084 1.380849 1.931242 1.6079694 -2.4480948 3.9889822 4.530349 -0.23610222 -3.6843193 4.8890653 -0.8857762 -2.9691188 1.8971077 0.16723436 -1.0577831 -3.6271996 3.2078116 0.8608112 2.8121881 5.2451353 4.949587 1.851256 -0.35797703 -2.294264 2.1978922 3.2194083 0.9320921 -0.1778047 -1.4746213 -4.997234 -0.76532435 2.5496595 4.9733796 -2.166397 -1.143816 2.8580232 0.60456353 2.5045474 2.827796 0.40482324 -0.5085027 -0.44944733 0.30211753 3.3798854 0.0105177015 -4.7591786 -1.4265307 2.5464857 2.409061 1.3020626 -0.11280467 -3.2777712 2.3308873 -6.175642 -2.052222 0.6425088 1.993493 -2.380994 -0.11245568 1.5019418 3.6863883 -2.531172 -0.67678297 1.9922231 0.09380373 3.4937162 -1.7714628 -0.55425024 0.040255263 3.107219 0.67870706 -1.9583062 -0.98246557 2.2520735 -1.9680364 0.46180668 2.413486 -3.0334725 -1.0666664 4.862369 2.9282355 -0.23996556 2.8701155 -2.1661565 0.5391415 2.7322874 -2.277424 0.45187733 -0.7823218 1.6978216 -1.330782 0.55283195 -0.4821257 -0.59643984 1.1289691 0.593449 -0.61471164 3.6767302 -1.8092402 -1.0651453 1.4893378 4.9867296 5.5417237 4.4609337 -0.93229395 1.5282013 -0.69652516 -3.9055867 -1.6518857 -3.5664306 -0.35421038 -3.7458565 -2.0241039 3.532006 -2.0760882 0.1411592 -1.3541393 1.6367325 0.56386536 8.824918 0.5715197 4.1566525 -4.0746512 -1.3017006 -4.7451315 -1.4938984 2.0336866 5.8470893 1.1076603	2-methylcitrate(3-) is a tricarboxylic acid trianion that is the conjugate base of 2-methylcitric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-methylcitric acid.
92153	4.440866 19.621223 3.83227 -5.707772 5.887776 -24.952454 -1.8203782 14.629126 6.9855623 12.960913 13.780011 -12.872547 -1.2410975 8.420192 6.156139 -7.6166224 8.416562 -2.0224338 -33.156597 14.516269 -18.271305 -18.718214 -19.432009 -15.345238 -15.801091 5.5968156 4.686047 17.581272 -6.394988 -14.197091 -0.49138173 0.09293922 4.0329757 15.090445 18.165733 7.948775 4.1974173 18.23882 1.370861 3.0459287 -12.238066 3.1172185 -5.033142 -8.02739 -18.466795 0.060651116 7.705122 0.1239509 -2.0184991 10.409455 20.105558 -0.9402656 11.551329 11.304499 18.652971 -3.9132254 2.450055 -0.83979696 -7.9400167 -13.17609 4.7192855 -11.16654 11.601612 15.29755 -7.597394 -0.22860533 6.541702 1.9471948 5.395085 5.163324 1.8546677 8.845125 -21.618107 8.619614 -0.85571253 2.3272803 -19.282974 8.801398 5.788665 6.8421454 -8.586555 -9.92544 -1.5894533 8.848231 3.077634 -3.2122402 11.429948 6.3147926 14.944223 -9.615105 -5.3277535 -2.3483422 7.2973337 5.4079633 -6.53447 -0.48968887 15.065683 -3.3898337 5.066925 1.6180134 10.195693 7.754882 -12.071537 -2.595942 -0.76141727 -3.534708 0.46551752 -0.57779557 7.15973 21.509602 -16.997227 -5.168695 -12.3059 -2.2930944 13.823565 -2.9687529 -2.3047926 2.573922 11.978527 13.144985 15.510432 -1.569382 -24.059977 -1.0186348 10.571525 -20.653708 29.008055 14.550716 -4.229975 20.664024 12.533752 2.0889878 -19.083904 20.433796 27.152372 1.0970408 6.664248 0.5321312 28.10873 17.57057 -1.247439 -6.0691457 3.508889 17.000689 27.343481 -23.187208 -6.77507 25.246178 -23.463028 4.1718435 15.939572 0.12487525 -23.88534 4.3284907 -6.900086 5.6713066 20.367989 20.020714 23.59298 -12.819056 -14.765396 0.9424323 -21.642994 -10.057063 7.2885294 -11.847692 30.723148 11.967916 -16.248253 -2.5949228 6.456612 11.820348 13.538895 -5.9491034 1.5837727 -6.4739075 24.654432 10.565168 -1.6289139 -3.4193342 2.1850512 -3.5152636 -7.7389393 -1.4918401 14.902893 1.7086363 -3.1381254 -3.9622426 2.1107252 -2.6728384 16.455177 11.086406 4.995232 -5.257347 -5.0282335 7.4028177 3.9077713 -3.4263718 -2.9442258 -2.1723495 -8.956793 -10.812049 12.00555 16.291553 2.0755932 3.580434 3.066267 -3.4997497 11.82551 13.522037 5.1791296 4.4751916 -0.011000119 3.6874812 2.0721033 13.102726 -5.8573484 8.144794 12.461137 -0.41217816 -3.305053 -7.3118334 -8.786373 8.721474 -15.371417 -9.555589 -5.740202 3.2534943 1.5808681 -2.4037929 0.30951887 12.667139 -7.8197656 -5.423836 -0.98824966 2.275304 16.787174 -4.1947656 -4.556467 -5.7869196 6.676863 1.5495995 -2.3591118 -5.072411 11.676844 -3.446021 1.1308619 -8.595142 -4.1884418 -2.3112125 14.62141 8.523001 5.018809 0.49703848 -3.1239932 8.156899 4.2057743 -19.957373 -4.4534025 -2.8670504 -3.4929068 -10.551389 -4.251553 -2.4611104 5.527472 -3.3028543 8.86083 3.9157166 8.300712 -7.075685 -0.30443716 6.367202 13.525485 -0.92250574 22.150785 4.875618 -4.304818 -13.218695 -1.0304655 2.6313872 0.3696977 -5.3501897 -7.31069 0.5845094 11.517067 -11.136047 0.62519926 -6.3789887 9.419604 -6.1976037 15.099964 -5.183682 14.811438 -6.2920675 2.059783 -18.043415 -2.0797422 8.167326 7.3112245 7.7732277	Acetoacetyl-CoA is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of acetoacetic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a butyryl-CoA and an acetoacetic acid. It is a conjugate acid of an acetoacetyl-CoA(4-).
5471851	3.1672552 4.6357503 -2.891363 -7.690279 -8.786671 -5.8367305 -4.177923 3.361414 0.76295835 11.639174 4.320688 -10.491662 -0.108216584 10.902036 3.2482338 -2.2653713 11.281911 -5.431908 -11.140691 4.747087 -7.381297 -15.980425 -11.111988 -5.8755054 -8.966721 2.889992 2.4049454 17.046938 -2.7157948 -9.436166 -0.88288283 -2.052835 -2.4341164 8.508316 10.780152 3.324763 -3.0084035 9.0110655 -5.9744105 5.4733305 -4.719618 3.093131 13.295035 -3.7426238 -6.42427 -3.2607255 0.93795687 -0.9470322 -3.832582 7.936214 9.476597 -5.9639974 7.3672266 4.494241 6.025667 7.3971453 1.4134876 7.3009853 0.5435296 -1.6802874 7.1698036 -10.7766 -1.9491032 16.625889 -6.024038 -0.804877 5.543015 4.0425987 3.625811 -1.7334635 -1.1954368 6.984424 -12.0562725 -1.257635 1.6971362 -5.4471183 -5.701497 7.893966 4.9705644 7.5489726 -7.0912757 -2.869445 -1.0657372 9.76683 5.0560775 -6.598734 2.9683676 -1.2897627 12.825426 -2.214782 0.012630075 1.646714 0.15623024 4.7741804 -1.0286167 5.7507243 2.8958514 0.7649858 -7.1839237 -2.8203328 3.4028947 -9.210052 -9.805454 -3.0150335 0.95725584 3.747045 -9.403083 -7.2140627 -1.0350454 8.855428 -8.130584 0.9047551 -4.370834 0.057276934 3.0716407 -5.0541983 1.7094016 -0.45906422 6.404938 11.900057 4.5543833 2.9448955 -2.979601 -2.2903795 5.8119183 -13.068024 9.930868 6.9515615 -5.511555 6.5928235 6.950704 -0.34247667 -13.370413 3.5136135 12.066176 2.9202476 0.029775482 4.2746954 19.221207 6.717685 -9.531469 -0.4373093 -1.5647565 7.943597 7.374151 -18.848665 -6.742534 4.2743354 -9.990848 2.6811075 -5.1781273 -4.1509833 -13.538904 5.3996973 7.4539204 -2.0248237 7.570537 11.726091 10.967651 -5.139933 -8.953976 4.267987 -3.246337 -8.6998 -10.157356 -1.3190603 9.7623005 5.732633 -9.222526 -1.472358 0.81383514 7.0261936 0.8337381 2.6697798 -2.555249 -5.517008 8.040317 11.244616 -5.2129474 -4.2063017 3.047339 2.3921323 -8.8301935 -0.6537732 10.602382 1.8608073 -13.596816 4.12972 3.4957175 5.7586546 11.217079 10.936689 3.5049257 -7.5334864 2.0767882 -0.63627404 10.423886 2.3704722 4.300848 1.6744418 -3.154828 -1.0278214 7.3774376 11.539217 -2.0337203 -0.39573413 7.8257413 -2.0038886 6.8166122 7.6767974 1.2785629 3.2324438 -7.0858893 -8.55434 5.1915736 0.572555 -4.452221 -3.3648398 7.5101643 1.1106759 2.4936428 1.7411522 -7.389442 5.4450464 -10.806376 -3.6833096 -2.7817218 7.666084 -2.4467666 7.2985463 1.0418954 4.165163 1.113802 -11.315089 6.4568553 4.153335 7.2729406 -1.577059 -2.514459 -11.5579815 -3.2797294 5.3622303 -2.5086324 0.6477812 -3.5823114 -4.152295 -1.6344002 2.7747624 -5.169307 -5.3231816 5.3992558 3.957384 -5.6033444 1.7819669 0.9579248 5.6226707 8.956811 -4.758353 2.1225588 0.1322258 -5.873087 -4.157634 -5.225929 -1.2824085 -4.1226625 -0.16390099 5.629572 -1.5586355 4.5580654 -6.2923965 -3.8906865 0.7239698 -0.7261868 11.676275 7.258584 -2.8628473 -1.7454803 4.146082 -1.5945668 -6.410357 -15.222712 0.21844393 -0.79066366 1.3419106 3.3832839 -7.1509376 -9.914949 -0.11560769 10.929964 3.4096212 11.723392 -0.9538994 15.462539 1.5574491 -7.2201247 -16.834808 3.6610465 -1.5473988 5.3477764 8.923492	Poricoic acid A is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a tricyclic triterpenoid, a dicarboxylic acid and a secondary alcohol.
68617	-0.9704555 4.8883147 -3.8189144 -2.134989 2.8053317 -4.102846 -7.649895 0.86331105 -3.9413254 0.29976243 5.657754 -3.9841962 -0.7586269 4.835473 3.0787807 1.9945172 2.8408575 -0.08390042 -8.467951 5.3488784 -5.723947 -2.9493153 -0.89028823 -5.904544 0.2160147 1.4319777 -1.0159363 7.9546037 0.80061394 -3.615405 -0.16576925 -2.6554189 5.15468 5.9654884 0.65727234 4.2505665 2.288169 1.7726539 -0.25237355 -0.97801167 -5.2498455 1.1624932 4.2098427 -3.3830974 -0.060504608 -4.915185 7.211671 -5.60104 -1.2220597 3.8803082 5.424412 -0.37838036 6.079504 1.6993876 0.89061487 2.715596 -3.9094403 -0.91172683 -5.6928024 -0.5575531 0.2186165 1.4352027 0.12522951 4.845858 -1.4938453 1.5469851 0.16135441 3.1902297 -1.4220986 2.1771977 -0.7258474 5.8400097 -0.95044696 -0.82529545 -0.6320754 -2.4047213 -3.6656358 6.536704 7.963154 5.646701 1.9515566 -3.1352348 0.9348829 1.1502153 -0.9182016 -4.2714477 1.1739874 -3.4452 9.21896 -1.0174353 -0.08264834 -6.398942 -1.2360433 3.392364 -0.64691126 2.9717627 -2.1533647 1.7417938 -5.6863136 -0.62115586 1.4258249 -4.8011007 -7.697373 -1.9110701 6.468005 0.8772362 -2.2772985 -4.423975 0.6978648 3.0447297 -2.988724 -5.3553767 -2.1192346 -3.513276 5.7125964 -6.0646315 3.834279 2.2961068 -0.2241925 4.35439 1.5401835 -2.686246 -3.948357 -1.0262331 7.660597 -6.192076 5.3891144 3.3741767 -0.845728 2.2128944 2.888108 0.20375693 -8.715381 5.5665674 6.513931 3.9381 -0.6652776 -4.0031414 1.8652525 4.485929 -0.5149437 -1.0087173 0.57476807 1.8354751 6.140707 -6.5684175 -2.2409651 3.9118927 -7.924744 1.5539865 5.9801683 -3.2158732 -8.407875 1.8328813 1.1138966 -1.1693313 6.071189 -1.3806583 -1.7224548 -7.6883535 -2.0578015 -1.5779221 -6.307725 -2.0727317 1.2073957 -2.9922817 10.766672 4.0615234 -4.833792 -5.1725435 -3.458241 -1.3772591 7.4256897 -2.2603464 2.3375223 -4.7662234 1.5078804 -0.1429232 -5.0234747 1.1795044 4.617929 1.9447159 -4.750187 -2.1323946 4.9796767 0.034078784 -5.302292 0.8172222 -1.7652459 0.08190372 7.1609983 -1.5066105 -0.18804726 -2.004361 -5.006439 -2.6166496 3.344881 -2.6524072 -0.8364922 0.1916573 4.723574 -8.746115 3.7239876 3.1870267 1.660468 1.581325 -1.707661 -0.94383204 4.140559 2.2491355 -3.1225877 6.3020954 2.2233477 -0.39334515 4.4366307 2.4883134 -2.6157382 -0.8598529 -3.7245827 -2.0075884 6.2375345 -9.895703 -4.9081826 -2.9546633 -2.8715594 -1.7928972 4.7906895 -5.101818 0.97302896 -1.74678 2.8248212 6.701182 3.6219726 0.07815486 -2.0454237 1.2900958 -1.956417 1.339113 -0.56214225 1.1296093 -1.142294 -6.4625015 -2.196283 3.0791695 -3.713282 -2.1672325 4.3620543 1.0842886 -5.141538 0.20524341 1.5951351 6.578712 3.5470748 -0.7557334 -4.762171 0.13764314 5.420015 -3.654254 0.7778803 -4.684498 -2.0041804 -0.18738113 -4.769941 2.140009 -8.215686 -2.820236 -2.6873894 1.0034199 1.9994566 5.300288 2.1622727 -4.8271794 0.59034204 7.3805995 9.620488 -7.8875628 2.160973 5.4724984 -2.048211 -0.5081131 -9.970525 -7.9024234 -3.5980182 6.916386 2.6121566 -2.7208877 2.2319765 -2.114801 4.901069 -1.3688488 1.0570298 1.3866655 6.112675 -3.4088068 3.4036658 -3.6255887 2.2751038 1.0361724 -1.1881526 4.302153	Sertraline is a member of the class of tetralins that is tetralin which is substituted at positions 1 and 4 by a methylamino and a 3,4-dichlorophenyl group, respectively (the S,S diastereoisomer). A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as the hydrochloride salt as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a member of tetralins, a secondary amino compound and a dichlorobenzene. It is a conjugate base of a sertraline(1+). It derives from a hydride of a tetralin.
101677547	0.18494272 3.6937325 -2.0070267 0.100774184 -2.7162 -1.4811828 -5.053301 0.53468937 -1.2440373 5.774945 5.209465 -4.371265 1.3975327 10.339393 3.6316233 -1.6757535 10.277229 -0.6061716 -9.224708 4.0020022 -2.7310553 -3.264505 -2.6838534 -2.3854463 -4.3223834 -1.2147931 -0.90653807 9.510083 -1.9957402 -4.335748 -1.4243761 -0.013816532 0.67105424 4.327966 6.2760377 -0.266499 0.30402046 5.8158574 -2.554273 -1.5324883 -1.8321797 1.3862987 5.578059 -3.8754036 -1.2421174 -3.444651 3.135124 -2.6822367 -0.079907104 1.8045298 5.574614 -4.861412 4.808932 1.7668233 -0.5895733 4.0844064 -3.9525757 0.9954399 -4.198328 -0.30265036 2.4265695 -0.2572417 -3.6228368 8.429216 -1.6131938 -0.40839362 -0.7523165 3.310606 1.1092254 -1.9720844 -2.9572504 3.2236528 -5.6512384 -1.1119901 1.9774926 -2.7878215 -3.3274035 7.4623694 5.988151 7.8539157 0.46578676 -0.99949014 -0.25146133 5.8554797 -2.2367456 -3.6700187 1.8667943 -4.429103 6.1974325 -2.3755608 0.7788432 -1.3174766 -1.3228614 1.222815 -0.94678485 2.664666 -1.2224004 0.8949851 -5.594732 -1.691706 1.2173095 -7.235504 -6.2870774 0.59083855 4.9039116 4.164733 -0.09006351 -7.0076833 -1.4277257 4.4306617 -3.7917676 0.60475254 -0.48565167 -3.1967802 6.513368 -5.443569 1.6571811 -2.6581502 3.4209826 7.2201033 1.9851205 0.8509642 -4.1568036 -1.8901572 8.288378 -9.084041 6.035844 0.58059126 -0.65551543 5.1020203 2.9945483 -3.2651765 -7.8861465 0.24171612 7.363878 2.6092894 0.74773604 -2.1009257 3.7982383 7.351654 -5.6668534 -0.74729407 2.17661 4.719492 6.1993847 -3.510269 -3.7018163 2.958839 -7.351189 1.5658633 0.42108822 -2.8345287 -12.766292 2.7562475 2.594391 -2.0670903 2.3691 2.7197652 3.7896628 -6.6335053 -1.3815159 3.7556329 -2.33206 -3.2652855 -3.230732 -0.85265887 7.8082614 4.043771 -3.2007582 -3.550481 -3.2471106 2.3457196 2.0123854 -2.1378386 1.4939421 -3.9035823 0.81482464 1.5330815 -1.1753926 1.6158484 2.6792812 1.8482131 -4.34147 -3.3514092 6.6665587 -3.1943526 -11.36622 1.760839 2.7342877 0.5481131 10.121855 3.4135995 -0.59591997 -4.129471 -0.9574097 1.057029 7.758873 -2.554976 1.859236 2.0451894 3.6395433 -4.9847474 4.922066 4.3436227 1.1773419 1.577841 2.7686682 -2.5236824 5.756825 3.8203695 -1.9314319 7.515183 -1.1505363 -5.0159254 6.2588215 1.1627982 0.81355673 0.21909432 -0.27049384 0.2195667 3.6827347 -7.4091587 -3.1016285 -2.428704 -6.317536 -3.2577038 0.6617646 -3.695272 2.7009165 2.219777 0.6367379 4.610789 5.1825542 -3.1899483 -0.22508511 1.208784 1.310432 -0.49464753 -1.3633829 -5.981919 0.81729025 -4.379639 -3.2142162 -0.7062654 -4.967399 -2.495261 0.89715344 3.2627976 -3.265839 0.23550743 1.896851 4.659601 0.6275331 1.7562907 -0.70331603 4.297886 6.106213 -7.3945365 1.7156262 -3.0858204 -3.6628387 -0.109612815 -8.071751 -1.8068964 -9.23015 -2.0749352 0.49682322 0.32135075 3.8359706 0.9160871 0.46550727 -3.2733307 -1.0878942 10.913165 6.8222146 -4.885231 2.5823805 7.8164673 -0.84552896 -7.0576625 -12.115467 -7.030649 -6.342623 4.236726 0.5061251 -5.1090717 -4.8399343 -0.0007651001 8.371526 2.1794848 3.1616151 0.29060456 11.179852 1.0939976 -0.31461278 -4.6418314 1.9402996 0.16935474 2.8417065 4.4918647	12-epi-fischerindole U is a tetracyclic indole alkaloid that is produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and a fischerindole alkaloid.
348252	-1.9790998 1.7002718 -3.9761581 -0.29803923 1.4568852 -4.798155 -4.470516 1.8642228 -3.3602316 3.2691448 3.93456 -5.5391183 0.14025499 2.5080986 2.377659 -2.3286395 0.08985972 -0.77116454 -7.0504007 2.5216482 -4.03062 -0.7419167 0.4731862 -2.8274484 0.73197806 -1.1804066 -0.9729524 2.4508736 -4.0158367 -3.2908812 -2.4866695 0.15947212 1.0600246 3.9332664 -1.5700716 2.8945699 -1.0813272 2.0637763 0.5987085 0.1575306 -1.0974286 1.5189399 0.36816877 0.8381472 -2.8465889 -1.0471358 5.3830824 -3.4606354 -3.5569081 2.3206098 2.8599608 1.9352846 2.2487907 2.1307366 -0.9243732 1.4117801 -4.300419 -1.7726461 -3.1576984 -1.1114535 1.9125212 0.078796715 -0.09433268 -1.1193218 -3.5189934 2.0013967 1.0366482 1.9619416 -1.178953 2.6940634 2.2184408 -0.45160756 -1.4093136 0.69236386 -1.8217151 -2.718526 -3.3452113 2.5995493 6.1829853 5.9573274 1.7441196 -3.6686888 -1.1245987 1.8046298 -1.4155926 -1.1315054 -1.019743 1.4942265 4.0261726 -0.49629882 -0.6824301 -3.1528893 -2.7309103 1.6878021 -0.46171376 0.9420615 3.5457063 -3.3929238 -3.5439198 1.982979 -3.2434688 -0.23092562 -4.4166875 0.44147712 3.428456 -0.3778563 0.14357103 -2.7485902 1.0920799 1.8566058 -6.2001433 -0.0038048625 -1.7306596 -2.2166367 3.0074143 -0.29702964 3.3812642 0.69256103 -1.5497886 5.0630608 1.3228233 -2.1281862 -3.681533 -3.9723008 4.2783523 -0.90448713 3.689654 2.1222064 0.74392915 2.2199202 3.4610255 -0.8287388 -1.8936018 2.1863503 1.3234003 -0.60358065 0.6174529 -4.2796626 0.47458524 2.0744553 -1.8515017 -0.9906557 0.4678476 0.5078211 7.146115 -0.7870995 -2.983869 3.067673 -3.254228 -0.8445723 5.9147935 -4.4979496 -1.6444204 -1.1243567 -1.0582457 -0.047491394 2.2823553 -0.5902669 0.1627999 -1.8841124 0.15651639 -1.2026232 -3.9019825 1.4700184 4.289645 -2.5307631 5.498463 1.9532058 -2.9117367 -3.2845023 1.5667994 -0.66855377 4.184521 -0.61652625 1.9326534 -0.470308 4.9402127 0.7915343 -3.2675862 -0.72995883 3.2312877 2.106399 -2.6444108 -1.7121477 1.8640064 2.7927582 -3.2976787 1.5601602 0.78798014 -0.48302627 5.7667756 0.08494088 1.6540433 0.05991052 -3.6627867 -1.5391078 2.6831462 0.33871487 -0.56928426 -1.9161602 -1.9244158 -9.079971 2.0344586 3.1186852 1.8977294 1.9108814 0.578376 -0.74584395 5.013749 3.2171576 -3.2077017 5.3585043 1.5925405 2.4821153 3.325098 1.5643016 -0.9565375 1.785472 -2.127935 -2.2801542 -0.4570356 -6.2802258 -4.2004504 -1.0145804 -3.4330266 -0.8429528 4.3178873 -1.7856455 1.8862041 -1.1538484 1.0471398 6.9544153 0.2080492 -0.0047723353 -1.8151908 1.9611471 -1.2648436 0.26010296 -0.052001864 -0.7942043 0.93306696 -3.7666264 -1.5939885 0.7785357 -2.723766 -1.9713404 5.3423367 -1.3671811 -2.0508757 1.6126068 -0.032299623 3.4838474 2.9769592 0.6783166 -4.4974957 0.6699215 1.3034781 -2.1434898 0.9421608 -3.3082955 1.1062379 -2.6613886 -1.5963126 2.496332 -2.7772472 -2.2028227 -1.1526252 3.1316364 0.08901078 3.6307824 0.7645634 -1.0106041 0.5997638 5.6416645 6.034253 -3.803726 1.9955448 2.86021 2.2194192 -0.39200303 -4.8074803 -5.5521436 -2.0360885 4.2401395 4.677919 -3.54067 4.609508 0.15817502 3.0605168 0.5019725 3.0909045 -1.8107045 3.9145772 -1.3743675 1.2409966 -1.3956739 0.84107184 2.3510213 2.4091816 1.7507184	4-nitrosobenzenesulfonamide is a sulfonamide that is benzenesulfonamide bearing a nitroso substituent at position 4. It has a role as a hapten and an allergen. It is a nitroso compound and a sulfonamide.
13962962	-1.3219489 9.827175 -0.9462528 -1.9099693 1.0570287 -16.109102 -5.484649 1.7099788 3.0610075 3.3263652 4.244266 -7.373785 -3.578149 12.004118 5.5013156 -1.9978334 6.3399286 -1.866025 -18.605713 8.948121 -5.090144 -9.1313305 -5.883144 -7.5289655 -3.495795 1.1908298 0.40178624 9.899506 -0.21461454 -3.781893 1.434271 -1.9617097 5.111831 6.383078 7.7428937 2.511584 0.7786567 5.1189294 -0.08453689 -2.2826612 -6.9033437 3.9747853 1.8104819 -3.8075948 -0.937606 -4.723843 6.105959 -1.1198409 -0.5023487 11.469014 8.06764 -0.49315223 6.860202 2.0815754 4.1388917 1.2684807 -5.5908775 -0.65166974 -4.122061 -0.735614 -0.13933492 -2.9875903 -2.9987268 3.2898107 -2.5888608 -0.0069609284 1.4240106 3.5677228 -2.3652585 -0.9437372 1.2387576 3.6825721 -2.5329165 2.895844 0.7986406 -5.3752823 -11.98199 12.589702 5.878028 6.7497745 -1.2162408 -6.6116796 -0.5527991 0.6329073 0.8004854 -3.0404484 4.1228037 -2.9943206 10.187295 -5.2431445 -0.82917386 -6.4985623 -1.9020087 1.2872508 -0.05449748 -0.7986667 3.6120324 2.3851638 -5.183076 -2.136201 2.0844278 -6.4568 -11.876952 -2.1213474 9.60432 4.31128 -1.1943825 -2.9840117 2.6728876 1.0278891 -5.5830913 -0.927294 0.44523606 -3.3449402 13.591835 -8.173962 0.5518875 1.208585 6.0851827 8.274502 6.4061823 1.491031 -9.6137495 -3.327996 10.003784 -14.474094 10.381875 7.779436 -7.1832886 5.5919576 2.6774952 3.2616868 -10.822552 6.308879 17.073387 6.2868257 1.8771484 -4.2040424 6.4880013 11.22547 -5.281157 -0.8867833 1.9010262 5.939994 16.620306 -6.9824142 -5.1375628 7.271529 -11.090076 3.018838 12.280836 -3.193624 -15.404399 3.4431949 -2.5364852 2.7768703 11.793929 3.0599394 6.6379485 -9.333933 -8.855731 0.8471789 -5.671204 -3.658563 6.6904206 -2.6507268 21.23828 6.4189076 -6.4853306 -5.1288834 1.3099979 4.1945677 9.309618 -3.0574317 0.27325773 -1.3639791 7.059614 4.884264 -4.824028 3.2957485 0.11978896 0.2095372 -11.360466 -2.7606237 3.2553155 -2.3334124 -2.605492 -2.5169187 0.55194193 -0.18198904 6.720849 0.2195272 1.2355089 2.3784113 -5.9065046 2.0808501 4.8913436 -0.7183726 0.09869547 0.5467458 2.964121 -9.530008 4.198005 8.814879 4.7078314 0.92618906 -2.8137307 -2.1463416 5.468095 5.3702345 0.5267844 4.3050375 -2.542851 -2.8504977 0.70912826 5.225982 -1.2412606 2.1152349 1.3124961 -6.209706 2.342945 -9.960663 -5.1181397 2.3266053 -6.413021 -6.100363 1.0758435 -1.3682292 3.3722773 -1.0639114 3.8247502 8.076935 5.2774677 -0.052649133 -4.4650483 -0.40568632 2.331544 0.92614 -5.270109 -5.013071 -2.8060791 -7.7500114 -5.9698 -0.4494929 3.8629515 -1.3917838 2.8028076 -2.8336163 -3.6795464 -0.3414607 3.4745107 8.750971 -0.59895265 2.490307 0.117918536 3.518223 4.0184445 -10.774736 -3.4146593 -2.9874406 -5.4021215 -5.502618 -2.5174327 2.7966764 -6.7783575 -3.1208653 2.0896547 1.8988438 4.19789 3.933383 2.71835 -1.3000546 0.48132974 8.222008 15.041553 3.570237 3.3343651 1.199432 2.8843477 1.820245 -8.779394 -8.694447 -4.321571 6.8122377 8.0711975 -8.0392275 -0.78900576 -3.2262096 12.413331 2.1811357 1.1475941 -1.2877799 14.894428 -2.0186212 3.5973954 -10.842045 2.7535539 -4.231648 4.2131457 7.0307307	Hydrangenol 8-O-beta-D-glucopyranoside is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of dihydroisocoumarins, a member of phenols, a monosaccharide derivative and a beta-D-glucoside. It derives from a hydrangenol.
168167	-3.8265657 4.765267 -2.9591942 -4.3896184 2.1880043 -7.3475747 -7.1871467 1.7263234 -1.9194534 3.2459662 9.844336 -7.3621006 1.623908 8.83004 5.1311526 -4.3236084 1.2382406 -0.60164857 -11.708383 6.4914083 -5.243414 -2.7523067 0.17855191 -6.1344213 -2.0751126 -2.285212 0.6621319 7.8278613 -3.8572497 -3.9932182 0.7383431 -0.32933447 2.2036743 7.7119117 0.7217761 6.734342 1.7739285 3.6770573 2.776149 -2.5890818 0.34918335 4.7008786 -1.222362 -3.2620735 -2.492025 -5.3780036 8.501405 -5.474027 -1.0849013 7.195759 6.8283114 0.8268099 5.410206 4.9748344 1.2566265 0.72027475 -3.080734 -1.2264924 -5.6368484 -2.4699714 1.382664 -0.3070708 -0.039305836 2.1144342 -3.989221 0.2754589 2.069042 1.1069669 0.50344366 3.6015093 2.0039709 -0.07519273 -5.523637 1.4149716 -4.390814 0.78510225 -8.872827 6.957538 7.7620363 8.716395 -0.9203174 -5.262925 -0.5876373 1.8559064 -0.5009418 -1.3899965 -3.314132 -0.60902727 9.246641 -2.3327243 -4.3291044 -5.5816746 -0.799149 4.026292 2.316268 2.0638652 5.453739 -1.6375958 -3.5404625 2.1589768 -2.7722604 -3.4393044 -6.9005475 -1.5610645 1.3880808 0.49150229 -1.4567779 -7.0191264 1.6379714 5.957107 -9.678858 -3.230473 -5.944471 -3.7348845 6.0004954 -2.6486714 4.576709 4.6667237 -0.26665166 7.9628997 5.0771317 -2.9252129 -4.271165 -3.7608597 10.258174 -5.989904 11.8493595 4.152765 -2.7420454 5.1152253 5.670338 0.49226177 -9.213191 6.054741 6.771798 1.8971375 -1.4564943 -4.0064616 6.2265663 7.405432 -4.001219 -3.255386 -2.4864464 2.959493 9.678333 -8.026265 -4.8842306 4.3533096 -8.016482 0.5606511 8.452822 -4.1825414 -9.102615 2.4351833 -1.2063043 -0.3947497 4.132657 0.3321771 3.967015 -7.17872 -3.6854744 -2.0235953 -7.9174933 -1.0574265 7.269578 -5.0457215 9.323582 5.9232626 -5.7095942 -2.8272874 3.5255165 -0.6378602 6.541581 -0.90955555 3.1824431 -3.2443507 7.515894 4.2862406 -4.5609336 -0.9437749 5.550624 1.6347423 -2.3259246 0.29137224 4.779647 1.4602078 -5.7770762 4.171612 -0.25238207 0.15165362 7.5808673 -1.600903 1.0424167 -2.2669928 -2.370316 -3.1447349 1.9689064 -2.105935 1.139297 -2.0804296 1.0307683 -9.484657 3.405705 5.3545732 -0.053858463 4.101307 -0.44402874 0.22108401 7.5975685 4.953808 -4.1107416 6.677015 2.176806 4.1105328 4.364242 4.9118605 -2.1195452 4.2745366 -1.9218104 -0.59727895 2.6898954 -9.166012 -9.359067 -0.13847753 -6.0429754 0.009437501 7.678077 -2.3183045 3.0370278 -1.2334998 -0.77474165 11.098658 -0.643023 -5.5421677 -1.0526193 3.6776216 0.023569323 0.47315508 -0.06445847 -0.48398566 2.4773936 -3.2361343 -1.7687781 -2.8313572 -1.5696311 -0.19224897 6.5490556 -1.7269078 -3.1003466 1.5026011 0.057163842 5.5523934 8.477419 -0.4338776 -7.265966 -0.081018746 2.8966002 -3.49173 1.9751831 -4.9673915 -1.2485582 -3.9723096 -4.4071918 5.6023235 -4.675943 -0.48354307 -3.140874 4.5619154 1.0630413 3.9006228 1.8297977 -2.4906764 3.5227802 8.493718 11.331276 -6.428588 4.0993648 3.423736 4.971554 0.8278108 -9.05457 -5.544958 -3.7269273 8.615902 7.6303973 -3.4697328 6.5005064 -1.5730114 5.168402 -3.48311 4.747818 -1.835477 7.6717668 -4.756589 0.8198774 -5.4011707 -1.2141399 2.5582693 1.4983689 4.0276318	N(4)-acetylsulfadimethoxine is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethoxy-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the sulfonamide antibiotic sulfadimethoxine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines.
15558347	-0.39493737 4.5251803 -3.25633 -1.6521266 4.506641 -5.669485 -7.599395 3.044446 -4.1641617 3.272427 5.584604 -7.9594674 -0.07806921 8.868546 5.7387443 -2.8919282 2.7104158 0.13554098 -10.022922 3.1122298 -3.5547724 -2.7425966 -0.032687426 -2.6580043 1.9895052 1.5456718 -3.9760275 4.803397 -1.7281041 -6.510033 -0.29421246 -1.903968 4.054727 4.165274 0.3644157 2.4528174 0.4901745 3.088569 1.6290439 -1.8667495 -2.6111827 2.2530682 0.9303473 -3.7646308 -1.5332463 0.31138247 7.9078712 -4.4735923 -0.41815075 1.5874991 3.8474388 -1.2521739 3.3187935 1.3090066 -2.1649127 0.35858575 -5.3711042 -4.483434 -4.646153 -1.950933 0.76974946 -0.6137037 0.5389221 -0.47864407 -2.6177402 1.0006014 -0.91311806 2.114619 -4.1853986 3.167133 1.7757088 0.4432632 -2.454145 -0.8206606 -2.0793903 -0.5083926 -3.9195166 5.875836 7.529388 7.1864386 3.483643 -3.4398003 -0.54648626 0.7731573 -1.3138006 0.019115843 0.004361 -1.1625903 6.029104 -1.6128916 -2.393024 -7.0470114 -1.3012224 -0.5756843 0.92965853 1.7694553 1.1059004 -0.21509221 -6.057987 0.7168776 -2.9602454 -4.7008467 -3.3134727 0.47353053 2.1071322 0.65090525 2.8791544 -4.4092107 3.8929362 0.4115616 -5.0245385 -0.970278 -3.610771 -2.5371027 8.411223 -0.8111214 4.423729 -0.66166514 0.3428804 7.0806055 3.5702877 -4.166951 -4.4887986 0.015777618 7.0146723 -5.6512213 5.596006 5.534646 -0.47946405 3.0238988 3.4408927 0.6288044 -5.413241 0.4241919 6.8136554 2.9335315 -2.4693215 -4.614518 0.45628235 4.6749873 -1.863194 -0.010995773 1.8220284 1.6316537 8.02641 -2.3036454 -2.410505 2.2003233 -6.8821 1.0703905 9.617284 -5.02152 -10.78711 0.25825396 -5.1108727 0.9733862 3.0165608 -0.43453613 0.5177494 -7.158475 2.588159 -2.1667402 -3.9169004 -2.6930325 7.3573375 -2.7700827 8.489459 4.171834 -0.5749488 -3.2137375 0.64306796 -1.9544173 6.074717 -0.11860725 4.793731 -1.2556614 4.146288 -1.8188254 -3.7324681 0.27428827 5.816191 -1.3997738 -4.4651017 -6.4376097 4.941919 0.7631793 -8.021621 2.3682106 -0.4169651 0.05222568 10.408535 -1.7109812 -1.4930928 0.27336812 -5.8857894 -2.7947388 1.4818232 -1.0382739 -1.2279859 -2.9251022 2.6876476 -10.423131 2.0221763 1.2080146 0.8022444 1.9955198 0.86672646 -3.706251 7.846236 2.4526205 -2.952833 9.457338 2.1863174 3.481903 4.3097615 2.6949706 0.17701265 5.739291 -2.2432857 -3.30859 2.9392977 -11.71052 -6.9823627 -4.427364 -5.334988 -0.616359 4.883883 -5.298999 4.1688023 -4.097422 3.5256853 9.929692 1.8185445 -2.0079808 -2.669685 1.240398 -1.2222042 0.9602281 3.4690583 -1.5486352 1.7940382 -6.633561 -4.0657215 1.6019232 -2.638154 -1.7478865 5.0875845 0.07396367 -3.1244528 2.2478938 1.0887579 7.1219788 5.983393 0.98438495 -2.9532855 1.6053474 2.6629186 -2.1929781 -0.105277576 -9.17048 0.43874845 -2.519836 -4.8076906 5.6063414 -3.7770047 -0.48086149 -2.1904712 2.3811653 0.07550233 6.0242443 1.7409698 -0.32510173 2.746386 7.734323 8.296488 -4.752866 4.592775 6.057362 0.8220659 -0.14930148 -3.964707 -7.297041 -1.5930728 7.189183 3.363356 -3.5827622 5.0010767 -1.0616205 1.6835966 -1.5952526 2.036935 0.97796774 4.892661 -3.3489301 2.638992 -4.2121615 0.44890484 1.7159078 0.35482925 1.0683895	3,6-diamino-10-methylacridinium chloride.HCl is a hydrochloride resulting from the reaction of equimolar amounts of 3,6-diamino-10-methylacridinium chloride and hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent and an intercalator. It contains a 3,6-diamino-10-methylacridinium chloride.
5352005	-5.4667807 1.9476941 -1.0408723 -1.5028564 -0.8417565 -8.582491 -7.5517 -0.83547926 0.62120146 0.58871245 11.099407 -11.358168 -0.4944471 18.240286 8.981414 -0.42861328 5.9323335 -0.49852374 -14.809718 8.969844 -2.6539578 -4.4252224 1.9377133 -6.122459 -0.82652336 -1.5503864 -3.117579 11.014636 -2.474803 -2.030596 2.9519835 -0.7582275 5.7616596 5.5538893 1.6761091 5.441917 -0.7707242 2.9057796 2.3392122 -3.3874738 0.3783719 4.6774197 -3.5178578 -9.436671 5.781813 -7.5201287 9.039814 -7.6776714 4.445821 7.212392 7.5283933 -3.3019614 3.911868 5.368255 -0.34059083 2.6542177 -5.154175 -5.003358 -5.341331 -3.039754 -4.670543 -2.9324768 -4.9988675 5.116624 0.44026792 -4.029553 1.6355909 1.2877141 0.54526925 5.4655175 3.0516984 -2.22504 -1.1228691 2.7144046 -2.9285688 -3.8245382 -9.821034 14.461183 8.96492 9.93715 -0.98989433 -6.2128935 -0.36842793 -0.12030838 2.7855759 -1.238151 -3.6905997 -5.1874228 13.921558 -4.458882 -3.8780956 -6.701825 1.9093351 -0.38394845 4.8086014 1.9253595 3.4483192 0.18566243 -1.4158686 -0.032702014 -0.86206657 -9.609334 -7.705575 -3.385942 3.9445667 4.64391 1.2001514 -9.8815365 3.4551911 1.5510513 -5.455631 -1.9865215 -6.2007394 -0.79955494 8.768685 -3.401037 1.4511833 -0.60977626 2.9405992 5.689892 6.4469595 0.60961753 -3.961782 -1.3380643 9.293182 -10.37505 7.795782 4.9991574 -8.082728 2.9997792 3.7871385 1.8998127 -9.990949 2.932523 11.893125 6.546046 -1.6252472 -2.4075007 3.62929 9.874155 -5.538141 -2.560416 -4.762357 4.3678346 11.794595 -8.564132 -1.5497394 0.3886791 -5.6300654 1.9840726 8.959608 -3.0265355 -16.061722 4.3521247 -4.2265935 5.2763205 7.104127 0.46669203 2.929307 -9.673037 -6.377471 0.52313226 -2.6767564 -3.3285236 13.758249 -4.540564 11.451635 8.359955 -3.809761 -3.4072697 3.7678988 3.7267506 6.1610556 -2.703115 3.1391978 -2.0068905 5.341312 3.136308 -5.5676293 1.625673 4.602947 -0.7563772 -7.9610224 -4.564847 4.8311563 -3.6056533 -7.689517 5.1549206 0.75190693 1.5382028 2.8990924 -3.1289742 2.3287385 -0.33167014 -5.7466607 -1.1193063 3.0314217 -4.274976 -0.82477957 -1.7810748 2.712876 -6.2841167 2.969395 3.6083105 0.15678345 0.32731393 -3.3404589 -0.90339047 4.5493455 3.2673383 -4.534976 5.799256 0.26428896 -0.7789702 4.8765078 2.0250645 -1.0546056 7.7044964 -0.8895507 -3.2210553 4.2988224 -9.674197 -6.4856415 -1.2645597 -6.79107 -2.6837158 10.535218 -3.210418 2.1656806 -5.990013 4.3278866 11.992079 1.2017424 -4.604835 -3.4101245 0.23999676 -2.7566009 0.6313584 -1.5507663 -2.167548 0.48601532 -5.8096695 -4.0665083 -1.2705258 1.6642133 -1.5110655 5.4823174 -1.2664567 -3.4854715 0.9344349 -1.7473583 5.1155953 8.012361 -0.47243437 -4.390238 -0.98965603 1.5684873 -6.8196154 2.5119016 -7.0774603 -2.5418885 -6.688968 -6.0393887 6.216257 -7.0915017 0.15102607 -3.2065132 1.0596817 -0.4415001 5.904401 4.577885 -5.769241 0.8115576 10.692311 12.175402 -2.6854336 5.8931756 5.7180104 4.6591406 -1.6588761 -12.183612 -7.7734494 -9.909062 8.787027 7.4647126 -5.1920414 6.0976076 0.19955316 7.8468256 0.4826362 0.66414243 1.5355734 10.249726 -4.321578 3.8368292 -4.4446464 -0.6437028 -1.7881472 2.3239846 7.930467	5-hydroxy-3,3',4',7-tetramethoxyflavone is a monohydroxyflavone that is 5-hydroxyflavone which is substituted by methoxy groups at positions 3,3',4' and 7. It has a role as a plant metabolite. It is a tetramethoxyflavone, a member of 3'-methoxyflavones and a monohydroxyflavone. It is a conjugate acid of a 5-hydroxy-3,3',4',7-tetramethoxyflavone(1-).
25203167	-0.65715605 4.927582 2.6818793 -8.476585 2.5885189 -7.517483 -6.524312 7.1159954 -4.511179 4.720777 7.348387 -8.009649 1.4292059 1.2990466 1.5173048 -5.622267 -1.3418818 1.8331528 -8.508812 2.6944063 -9.904775 -7.156535 -6.3532176 -11.638223 -0.74006706 5.054485 2.9841359 7.6701465 -5.3447022 -6.5197206 -1.5236238 -5.6337404 1.8796045 4.2341228 1.9718359 5.0130115 1.3982522 6.9032893 0.068039834 5.023785 -4.572847 -4.05354 1.6536496 -4.0546093 -4.5159154 -1.7183807 6.1341124 -1.8386931 -3.9060383 6.926697 9.684174 1.1241975 6.2195587 4.5310826 2.100822 -2.754353 0.5816342 -5.129696 -3.706272 0.078528374 -1.5208191 -3.1478932 0.16449746 3.547795 -0.39463922 2.8403525 1.1308446 -2.0319376 2.9482493 2.1165264 0.25978976 2.9835835 -3.6108649 1.8244416 -5.507577 -1.3563762 -5.8435254 4.9825506 2.966575 7.724158 -2.5784824 -6.0334024 1.2955511 0.07707162 1.7828537 -1.8961587 2.9724321 3.8372083 6.924404 -0.23598424 -2.1125567 -0.78955775 0.31130645 0.95537376 -1.1853918 -0.08369307 1.5834887 -0.57928514 -4.642441 0.48883107 -0.027190171 -0.643445 -6.3622494 -4.444876 1.5734189 0.8822485 2.1496031 -6.349515 1.9559383 4.395977 -4.729578 -4.329732 -7.513278 0.5278284 7.4380975 -3.665314 3.9325466 -0.30214125 2.6872973 6.863828 7.0771604 -1.5591292 -7.710478 -2.4185119 5.639124 -10.393812 7.82226 9.4484 0.79392946 2.2311459 9.543958 0.22941446 -5.4489565 4.484226 6.6941857 2.7383378 -1.3283284 -3.47626 9.455379 2.4160666 -2.8974295 -0.66916615 2.4944863 7.974132 10.749076 -11.196545 1.5142653 5.061274 -8.234559 3.6719437 7.869831 -0.88416624 -10.297193 -0.7672647 -1.7726581 0.9680285 8.744685 4.4316072 5.8200636 -5.56328 -7.7387805 1.3733821 -3.0069072 -7.421082 7.940786 -6.7821617 10.058949 4.515186 -6.889744 1.8399737 0.46338433 2.370425 4.605375 -2.1212046 2.2082052 -5.000086 8.707457 2.3210998 -7.999413 -7.316599 9.663228 0.01313233 -6.945858 -0.6120783 5.3861594 0.89751655 -4.687668 3.0541995 1.0531638 4.0606804 8.4797 5.3329167 -1.9381202 -1.6144904 -7.683896 -0.72838783 0.7588245 3.6012504 1.5442917 -1.0476997 -6.9330564 -7.0615644 2.145423 5.8436947 -1.9957258 -1.5996096 0.8509816 0.91960895 5.02431 4.952907 -3.1083329 3.7644486 2.6682425 -2.5768323 3.4905245 1.6515738 -7.109674 1.875655 2.1007705 -2.1214745 3.0090878 -2.3723698 -8.29936 0.008678332 -11.012959 0.6655703 4.8594594 -0.867681 -3.6253848 -0.30525398 -1.0626415 8.296637 -2.623027 -5.36424 0.3804769 0.023659192 4.0855894 0.60246474 2.3174095 2.5152655 4.4937253 -2.2371635 -2.7681441 -1.8614501 2.7695312 -4.6321163 1.5184926 1.3851763 -6.2021327 4.6526675 5.7158074 5.092187 3.3410363 1.0793172 -5.4178624 -1.0825155 6.227193 -9.674388 1.5225348 -6.814709 1.7577356 -5.7210035 -2.0543673 1.8905649 -2.4453025 1.1248832 0.073292226 1.9282354 6.0080256 2.587861 -1.8650813 0.5706823 3.6346824 6.8365583 13.546032 -3.3923883 2.164649 1.8115851 -1.179417 -0.536551 -6.916309 -6.018583 -6.8918753 3.691787 9.374712 -2.2521088 2.7261372 0.04733854 8.853962 -0.07567333 8.546245 2.690519 7.2213845 -2.3307042 2.4576395 -7.2890587 1.9132501 0.23087052 3.9411142 5.7762985	(4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine(1+) is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine: major species at pH 7.3.
32518	3.2097814 1.9311886 0.8552087 -4.3224688 1.9288547 -2.8119597 -3.7339044 4.512802 -3.226465 3.2032235 3.5510666 -5.631534 -1.8207777 1.3891946 -0.94976157 -2.07643 2.1163535 3.63446 -7.7981496 1.5060873 -5.392492 -3.685088 -2.8937604 -9.187857 -2.3987343 5.1861615 -0.990648 7.01564 -4.359259 -4.426653 2.6841156 -2.4486103 -0.9671241 5.4308 7.4218235 2.2305622 -2.6271334 10.718934 -3.709996 2.3671002 -3.3952994 -5.320943 1.9695566 -0.8457044 -5.405592 -1.0256811 -0.6894649 0.5832074 1.8999087 5.8545084 4.3845463 0.6311891 5.4269915 1.3050838 2.5110135 -3.8787796 0.13626736 -0.3912596 -1.5039854 -1.0846425 -0.633247 -7.6382017 0.86295426 11.075454 3.9105084 -0.07100735 -1.5867577 -0.4664263 1.9546297 -1.9062276 -1.4875741 -2.817686 -4.6205606 4.091114 -0.65720344 -0.949968 -0.6042049 7.1334333 2.3783722 2.345538 -7.7738733 -0.69463575 1.6057327 6.858165 2.3859525 -2.4602668 4.762142 0.3762981 10.85279 -5.650701 0.7592451 5.6893425 2.2710729 -1.117366 -1.2448769 0.9202155 -1.8847666 0.503702 5.5771065 5.4321256 4.2577977 0.5460365 -4.6495767 0.85089535 -3.2478042 5.6546144 1.7208749 -0.13230444 -0.21679848 7.6510634 -3.6444223 4.8235035 -4.864509 -2.0761418 5.08746 -4.5910234 -0.6436538 3.6437364 6.1373587 7.6632867 6.6454735 4.4898877 -5.4182787 0.47704604 3.7139645 -12.18344 8.037911 6.644838 -0.00753811 5.980245 7.8948975 -4.7758713 -7.3211083 6.9141655 8.126882 -0.74344635 4.7984686 3.2374046 9.289262 2.3173707 -5.520716 0.637249 0.42163375 3.3082166 7.422224 -7.9257407 -5.0689836 11.154799 -7.8432097 1.7140734 2.3616922 0.22207496 -4.65843 2.6001403 -4.5252604 0.9157261 5.5761456 7.3779025 10.804088 -1.8654418 -8.315874 0.89490557 -7.541565 -4.9554696 4.140265 -0.020840608 7.8210325 8.459208 -4.2038245 3.985606 3.4105496 7.692697 -0.26396248 0.7714553 -2.771178 -1.5331386 6.9015408 5.2172146 -9.056084 -7.7555237 -0.044137925 1.521392 -3.977256 1.0399212 4.9919715 0.8684569 -0.8837427 0.7563974 2.8285851 5.80766 3.12322 7.21588 -2.6151342 0.90964454 0.20357916 0.51828617 -1.2874161 2.535449 3.8603144 3.2610977 -2.339236 -1.8637737 2.1119394 4.2133965 1.164362 -3.7706022 0.3575576 -0.12732191 -1.4648844 1.2902441 -1.8874346 -2.1413794 3.6705122 -6.4161267 -0.36004514 0.55876833 -2.6922207 -2.3068452 2.0112345 -2.5527592 -1.0195415 1.1227843 -3.1982915 1.4047824 -12.179751 -0.15739843 -5.3423142 -1.5366557 -3.169931 5.4174385 -1.5844436 -0.56463796 -1.3230135 -2.1425178 -0.2544814 0.57370836 7.94783 1.639591 -3.8236651 0.070948884 -0.7731378 -4.785153 0.14220557 -1.5593333 2.3898458 2.5616472 3.7405033 -1.2428284 -4.1912785 2.5602317 6.090834 0.49556118 0.8571908 3.0723243 0.71861964 -0.7906499 4.4616694 -7.6721115 -5.0465937 -3.371361 -1.6449881 -1.3162982 -2.984324 -4.1339316 1.6054485 -0.5062309 -0.44281602 -5.1098375 7.2781186 1.0356275 -3.3163455 -5.1373963 0.058727965 0.8626648 2.5407314 4.363946 -4.40681 -3.940577 2.5592465 -2.7002847 -6.091733 -2.384661 -2.069822 -0.7855172 4.750301 0.6160661 -0.5034402 -1.69023 6.0733013 4.5846496 3.8505886 0.07678355 7.226391 -1.5330209 1.9831581 -8.035333 3.2459798 -1.4203633 1.0068932 4.32582	2,6-dimethyl-4-tridecylmorpholine is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a tridecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound.
3324	0.70459056 8.134103 -1.0171059 -5.472313 0.45347562 -7.2301183 -8.289919 4.9027658 1.3164554 4.485719 6.121836 -7.464228 0.114567 5.4867234 1.1271309 -3.2798035 0.99218875 0.75694716 -11.904029 1.9663638 -4.434429 -1.9708606 -5.8142037 -5.226622 -4.439142 -1.3402803 -0.7546238 7.374205 -1.7648213 -6.54043 2.4363797 -0.99981666 -0.7547258 4.2868433 5.901056 1.7013402 0.2975426 5.745471 3.1508543 -2.417313 -1.6364475 2.757376 -1.2346623 -4.2697105 -5.6084404 -1.128115 2.3537707 1.1774226 1.0756624 4.3485003 6.2859645 -0.892969 3.3385642 4.8021617 2.528642 -2.842518 0.4570265 -3.8735015 -4.1261826 -4.3092036 -1.3847703 -3.8056624 3.1146193 5.185428 -4.0142527 1.1698866 2.8171082 -1.7199503 2.421632 4.664375 0.1695505 1.2514951 -6.7697845 -0.11735986 -4.061422 1.0856497 -6.685307 6.5684605 4.6442204 6.2051544 -3.9551725 -2.4127717 1.1525029 5.7184978 0.2997647 -0.48772758 4.190474 3.1356902 9.455079 -5.7722645 -3.2243762 -2.4636614 0.90832675 -0.0016898811 -1.706598 1.3872389 2.6773825 -0.66720307 0.42847216 0.86512095 0.57177734 -0.814893 -4.164456 -1.041464 -1.7665714 -0.9244304 1.228489 -2.3645375 -1.065784 6.3038373 -3.4439847 -2.150023 -6.8872447 -2.489033 7.7376776 -2.170746 1.1871057 4.7631197 5.853245 6.792869 5.1469803 -0.87164706 -7.5152555 -0.51675904 4.8660436 -7.391429 11.906572 7.8276644 1.3275058 5.9491005 6.2378955 0.408744 -8.434195 6.3153477 10.33869 2.0315733 -0.5915441 0.859847 11.711992 6.562825 -2.1369534 -2.6685214 -0.6660596 5.888892 8.776446 -10.900048 -2.6767955 8.114377 -8.923721 0.6366866 5.1431623 0.8204333 -10.309355 1.5103674 -1.182961 -0.113461286 6.674046 6.804185 8.754728 -5.637252 -5.7078595 -0.6813538 -7.073508 -6.232031 2.7671635 -6.8015966 11.615832 5.2635603 -4.628463 2.6302738 2.922483 1.0286623 5.7532787 -0.36830544 1.1189408 -2.979604 5.5894575 2.8479638 -2.7854977 -3.9956226 2.8236253 -0.9884217 -2.1841865 -1.3306179 6.310462 0.2867301 -2.6217704 4.219547 -0.2382523 0.41973224 9.408783 3.6667533 -1.0791587 -2.0075774 -1.4988964 -2.2929175 -0.4998004 -0.6176349 0.8241544 -0.49748895 -0.013917066 -4.0067916 1.4589927 5.571045 -0.26528883 1.9648386 2.1979527 -1.4522667 6.3963704 3.9422147 -0.6310071 2.8273993 3.3803263 3.7485044 1.5976881 6.367445 0.21763091 3.0301323 2.1685205 0.7555157 0.5608013 -7.5136895 -6.9717865 1.0667487 -10.07963 0.06786222 1.3328176 -1.673568 0.020745635 -0.39597324 -0.46881443 6.0646234 -2.2970555 -4.8006196 1.7171025 3.744035 5.971033 0.046458255 -0.2580777 -1.7904742 1.629466 -3.0499382 -2.2419982 -2.0667548 2.684098 -0.4877645 3.1942487 0.47709888 -2.0103097 0.3050558 4.9351387 2.400202 4.2224064 -0.7113571 -2.0261426 0.5916767 1.2045602 -7.876939 -0.38290253 -3.278734 0.5928344 -3.4420035 -2.241982 1.4951737 -0.7493862 0.88960767 -3.0728397 1.8141975 1.8504989 -0.3492225 -0.5039753 0.26453355 2.7172315 4.281984 10.046184 -0.049216747 1.4211766 -3.6897895 0.82690674 0.6929111 -1.9943154 -2.4737036 -0.23410991 1.2336459 4.8989367 -2.152577 2.1925569 -2.894609 1.613314 -1.7931932 6.372516 1.5401382 6.895477 -5.167487 1.9621441 -7.7077775 -0.35393372 1.3468626 -0.16684814 2.3342266	Famciclovir is 2-Amino-9H-purine in which the hydrogen at position 9 is substituted by a 4-acetoxy-3-(acetoxymethyl)but-1-yl group. A prodrug of the antiviral penciclovir, it is used for the treatment of acute herpes zoster (shingles), for the treatment or suppression of recurrent genital herpes in immunocompetent patients and for the treatment of recurrent mucocutaneous herpes simplex infections in HIV infected patients. It has a role as a prodrug and an antiviral drug. It is a member of 2-aminopurines and an acetate ester.
58177709	5.190759 9.6597595 4.1573853 -7.6576343 2.760909 -7.420061 -3.866624 7.968314 -3.8870409 6.20724 10.037864 -7.470328 1.7558163 -2.541305 -1.02707 -5.6689477 -0.38801217 7.096738 -12.5667515 0.8312107 -7.7706723 -5.17445 -2.6183732 -13.349331 -6.127654 7.485161 0.5880204 11.225594 -7.8571877 -7.509621 0.26779497 -6.724183 -3.330173 7.0055366 11.349485 6.722317 -3.2647626 15.968673 -2.7293282 5.4869595 -3.3524113 -9.253572 -2.5537968 -5.3942113 -11.710357 1.764341 0.052279368 3.8141289 -2.1596255 6.3890505 11.892866 3.2835245 8.769913 6.178504 6.966949 -9.381058 1.377784 -1.4427959 -2.433506 -5.1453056 -0.09609306 -12.129471 2.7398584 14.335478 5.7658176 1.0601101 1.7323437 -3.9753833 7.2308283 -2.2043686 0.69612026 0.602069 -7.4408116 6.086327 -3.1909368 2.55531 -5.483691 8.195331 2.8336442 3.9270658 -7.5608354 -2.6712832 0.96988153 6.661588 1.0675387 -1.3198252 6.835351 6.49479 15.455228 -6.25757 1.868753 6.3502274 7.081271 -2.4653506 -3.0456176 -0.50448626 4.725761 -1.3857183 7.3775916 6.567391 7.533257 6.331273 -6.6888857 -2.4258633 -10.197212 3.4209366 2.3269274 -1.4422851 4.990201 11.311427 -6.83364 2.0702949 -11.191594 -0.6691079 4.4151616 1.7411426 -4.568554 2.5597193 8.030121 9.162847 15.569866 2.8793194 -9.624583 -0.7253209 6.2577214 -20.053001 11.692696 14.519078 0.5318501 10.561002 13.186639 -6.733388 -5.9240646 6.3408084 10.316262 -2.3223293 5.730536 3.2917168 17.288998 2.3167446 -6.6544285 0.05448252 -0.2872964 6.690251 14.576112 -18.296072 -2.5241313 15.611771 -11.682547 2.1044178 4.5722146 2.1380653 -11.132592 1.1618396 -4.356442 5.4134197 8.416478 14.581083 18.477814 -2.2581673 -13.640765 3.4149373 -8.190223 -8.261962 10.672249 -1.5264549 8.634726 10.060053 -9.649022 9.506214 7.3638697 12.031629 -0.25355208 -0.8328566 -3.1499777 -2.010724 18.024683 6.553543 -9.446232 -14.033611 0.9092791 2.9003122 -6.0604424 0.39794153 7.6318965 4.5940275 -1.1533928 0.9261566 6.3640876 8.909641 2.9290247 17.535013 -2.610609 -0.6857197 -2.0283847 2.1592772 2.7260082 6.836404 3.7111938 2.60179 -10.284353 -1.377188 5.22265 6.178489 3.4694452 -6.034715 0.18173818 0.060187116 1.6259123 3.821885 -5.1966085 -1.6890088 4.4083266 -10.303393 -1.8905796 -1.0047362 -5.8618436 -1.5830425 13.453822 -3.6029572 -4.2288055 7.275876 -6.052537 6.261423 -20.68817 0.32374787 -6.837302 0.41211995 -6.514386 7.1034822 1.125308 4.7818704 -4.997643 -6.3255982 2.7074897 -0.312111 15.396596 -1.5312958 -6.070394 -0.84875 1.1829083 -1.3319825 4.244851 -5.663788 6.591088 3.050246 0.0047749877 -1.367842 -3.520192 10.362129 7.3827424 -0.11946248 0.74036855 1.4422576 2.2282236 -3.2200396 6.9322352 -11.993268 -6.4626417 -3.958778 4.1772003 -5.958824 -0.03439361 -6.4380627 9.072806 -0.87164575 1.200837 -5.5357685 9.270825 -4.8756604 -5.2318087 -1.4562314 2.997503 -0.5279209 5.582338 14.660538 -3.3016772 -8.574212 7.6652875 -2.524926 -2.6957004 -1.9626299 -6.9302464 -2.6436777 12.25743 2.7709227 2.060308 -3.607483 7.995665 5.547448 10.048753 2.5557358 8.194619 -3.1935112 6.372186 -7.7686496 1.707871 0.9485641 4.7900567 6.6905985	1-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-sn-glycero-3-phosphoethanolamine. It is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 18:1 and an oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-oleoyl-sn-glycero-3-phosphoethanolamine.
5318532	-0.9197679 3.4065418 -0.9931243 -2.1473906 -2.4651048 -6.534495 0.30931583 1.6690371 -1.4480615 0.6534852 1.5623139 -5.0416017 -0.1490292 -0.72484875 -0.80588347 -0.3686729 0.37371513 -0.4208526 -6.657325 3.7212915 -3.656389 -4.8214025 -0.71373034 -4.5996943 -2.004622 0.7759248 1.5186186 2.4616451 -2.000193 -3.9295862 -1.0028349 -2.2706494 0.6519512 4.3477335 1.6630962 4.2363524 -1.3828355 3.8487344 0.19334115 5.619254 -3.4732652 1.5795504 -0.6117662 -0.41151616 -4.140337 1.1507081 0.3378973 1.3353795 -2.1675193 3.4417353 3.212261 2.326917 0.06606834 2.7001529 2.8553245 0.8650594 0.53699845 1.8014258 0.60011387 -1.7484815 0.14345092 -4.043229 2.5732656 4.202932 -3.2971346 1.8536334 3.512732 1.3318107 0.7677656 0.6587243 2.5693815 3.584552 -2.8904068 -0.09198394 -1.7696317 -2.2096152 -3.0347443 0.61278754 0.33738524 3.2443888 -3.4459689 -3.284616 -0.92599285 3.375461 1.9465237 -4.18581 -1.6115406 3.2186666 3.3554316 0.4556144 -0.31346276 -0.7897522 -0.19331391 3.4074135 -0.49140698 2.5266724 0.25604844 -1.4614291 -2.889674 -0.6001515 2.1217363 -0.27045697 -3.3151443 -3.6146357 -0.91825956 -1.4449224 -4.25266 1.791231 -1.2827301 1.7412736 -1.0793978 -2.534483 -2.7043133 -0.27768847 0.3159587 -1.1291828 0.5816014 3.5385735 1.468638 2.7841702 0.52185047 1.0001677 -3.4165955 -2.1413767 0.30864492 -1.5798392 4.6160297 5.64247 -2.3121288 -0.26393813 3.1348293 1.6654899 -4.0119133 1.9438131 4.411689 -0.20168932 -0.79818267 0.30671975 8.701019 -0.43469244 -1.8059504 -0.18120822 -0.29338378 3.4386008 6.3395085 -6.471443 -2.2451978 2.34485 -0.26564077 1.1785771 0.4348591 -1.3186411 -4.6979914 0.8368669 1.5063543 1.8114007 5.750018 2.8108294 3.792358 -0.38801482 -5.2273946 0.9275902 -0.43491447 -2.7331738 -0.43700796 -3.602198 7.3845105 1.9907738 -2.520964 0.64034116 -0.6153654 3.022986 2.8663032 0.8840477 -1.2361487 0.20686829 7.594495 5.0064397 -3.6905963 -4.824388 2.1668267 -2.8202515 -5.583918 1.8419411 3.071172 1.8841156 -2.854461 -0.079204 2.8121407 2.3743372 4.9899526 4.2873034 2.7250192 -2.0915976 -0.8065576 1.1906607 3.4567623 1.7549084 0.70176214 -2.1220148 -3.9742062 0.8208323 0.990384 2.824538 -0.47530904 -1.2361866 2.3735468 0.5987157 3.3045418 2.4152143 2.3538516 0.21629636 0.23981567 -0.1104075 3.6495707 0.13216954 -4.643408 -1.9271656 4.4573417 -0.73961806 -1.5658255 2.9554918 -2.7948544 3.7721934 -5.894921 0.052702934 -2.797628 4.1950173 -3.1917462 2.6342824 1.5325466 2.8275342 -3.1391017 -0.7421411 0.9765961 -0.21593195 1.9388441 -0.27991328 -3.0569458 -1.5630292 -0.46642533 0.5501974 -0.40798175 0.604933 2.1194816 -3.242739 -0.9913969 -0.8756883 -3.2721395 -0.555544 4.9292107 1.8012862 -2.7025223 2.4178102 -1.3792275 -0.4777216 3.3744872 -2.043867 0.13242894 0.94993603 0.8488416 -4.2024693 0.018855112 -1.303188 -1.0080893 1.0011034 3.2610972 -1.2717752 2.7061596 -3.5413768 -0.2855494 0.4098293 1.1568031 3.3527906 4.210227 2.0322485 -2.0935807 -2.7984955 -2.0376458 -1.6607893 -3.1668973 0.30132836 1.85057 0.46599114 3.7040749 -1.2879368 0.53724736 0.19461758 2.538157 0.22205223 5.7449656 -2.9138427 3.6963234 -4.036445 -1.9301938 -4.7528706 -0.9872105 -0.96543473 4.9363995 2.4436178	D-threo-isocitric acid is the D-threo-diastereomer of isocitric acid. It is a conjugate acid of a D-threo-isocitrate(3-). It is an enantiomer of a L-threo-isocitric acid.
25166913	-1.0557991 6.4144945 -3.5100176 -4.2024302 2.3289492 -7.111048 -9.882104 2.4919293 -4.7703247 2.5156338 5.1759586 -5.7175746 1.7735621 7.5181694 1.2707925 -2.5689538 6.2707725 1.9491048 -10.448806 7.1609693 -4.855849 -0.69423705 -3.850421 -7.9723926 -2.2902033 -2.0780277 0.5386663 9.011209 -2.8702617 -5.715943 0.4152041 -0.17537484 2.9840708 6.514878 4.0794673 3.3358417 3.4647048 2.7162597 1.1044652 -2.571243 -2.5897708 3.8874917 2.5920932 -2.392344 -3.8111725 -4.150005 9.011082 -3.8877246 -1.0429605 2.9283068 8.93058 -0.17858902 3.733496 3.0256593 -3.5744638 -2.1375463 -1.6874151 -1.9280477 -7.345376 -2.1043725 1.432588 0.6192936 0.00050918944 5.084797 -3.0959399 3.5310624 -1.4837971 0.9072578 -1.7026563 3.0401773 -0.9214956 4.821251 -5.5938253 -0.98991144 -4.467616 -0.074918106 -6.3440933 6.6971416 7.350946 9.461026 -0.9043981 -4.970639 -0.59395283 6.6560082 -2.8629332 -4.04309 3.297774 -3.3291085 10.362328 -3.676853 -3.5342772 -7.8682294 -2.65881 4.1492352 0.3721791 4.238872 -0.6800203 -1.7189983 -7.5543685 1.5793887 -0.8533585 -4.8775306 -7.643723 -1.9177964 5.247727 1.930821 -0.18321101 -6.0326242 -2.797886 7.510742 -4.5037074 -5.1087294 -3.2443044 -3.7594054 10.858688 -7.724525 4.961352 5.184156 3.4938328 7.5978203 1.3708088 -4.38654 -5.987367 -0.46911722 12.21787 -7.560346 11.34341 6.2627363 -0.04290428 4.805607 6.1458254 0.49841177 -12.661373 6.325225 10.142759 1.9870393 -1.506435 -5.764778 3.3752468 7.992985 -1.466018 -2.1070793 3.5164444 5.3005776 10.19239 -4.82923 -5.6452327 6.868453 -10.00274 1.708068 7.945785 -3.4882205 -11.737223 2.1980023 -0.044120613 -3.842289 3.7103841 1.187094 2.469631 -8.610023 -3.6834972 -2.016794 -9.368387 -2.4874244 2.5499177 -7.824922 13.973188 5.8489256 -3.3015525 -6.058999 -3.8597915 -2.68384 9.56181 -3.270024 4.7028017 -5.022538 3.901193 1.7354784 -7.538575 1.4142299 8.628197 0.25563148 -1.7335445 0.021423966 6.80695 -1.7423505 -6.232354 2.2374918 -1.9397851 0.8498747 13.91533 -3.5403214 -1.0842042 -4.785158 -5.47809 -1.351492 2.6529737 -0.79601485 1.5114403 -0.11529782 6.4370394 -10.133586 3.16628 2.1633065 1.8123837 4.092682 2.0376992 -1.6043613 6.995686 4.492072 -0.36695004 9.471745 1.7356644 4.8226433 8.537097 5.739908 -2.2443151 2.8261962 -3.8916206 -1.1350013 6.5559 -11.774684 -8.192245 -6.4204993 -6.803488 1.2095951 4.8728914 -5.9798713 1.3508062 0.24628165 -2.6507704 7.5057697 1.4150318 -2.4837747 -2.083925 2.7633939 -2.3398757 1.4023708 2.0363038 -1.5338757 2.4675963 -9.065777 -4.47391 -0.9474206 -2.5723186 -2.8050206 4.7263803 0.1951109 -5.377627 3.6975791 4.4524894 7.0209618 8.115874 -0.18728644 -6.806329 2.9729047 6.2911725 -8.08065 2.3115947 -7.5079417 -4.2753053 -2.2233799 -9.056222 2.6955953 -8.75481 -1.4134777 -1.7466038 3.9012928 4.649426 3.5352933 2.3636847 -2.4093199 1.5105652 10.9390545 14.155978 -7.1048694 2.8295565 5.2280154 -1.7239751 -2.5541143 -10.760806 -8.717239 -6.7569504 7.370974 2.2424016 -4.0354185 1.6622083 -2.4448586 5.1566753 -3.1604652 3.6953971 -0.9260896 12.048298 -3.331235 1.008712 -8.882593 -0.044790417 2.5896115 2.3564131 5.7685084	Glasdegib is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a (2R,4S)-4-{[(4-cyanophenyl)carbamoyl]amino}-1-methylpiperidin-2-yl group at position 2. It is a hedgehog signalling pathway inhibitor that acts by binding to Smoothened (SMO) receptors and blocking signal transduction (IC50 = 5 nM). It is used in combination with low-dose cytarabine, for the treatment of newly-diagnosed acute myeloid leukemia (AML) in adult patients (aged >= 75 years), or who have medical conditions that prevent the use of standard chemotherapy. It has a role as a SMO receptor antagonist, a Hedgehog signaling pathway inhibitor and an antineoplastic agent. It is a member of benzimidazoles, a member of piperidines, a member of phenylureas and a nitrile.
42607483	4.097182 11.179336 3.2237668 -7.2096977 2.2181718 -9.499235 -2.8012743 7.539693 -2.7915733 4.367441 8.1920805 -8.621841 -0.28541145 -2.6892118 -1.5863197 -3.584144 -0.27060318 5.161364 -14.510774 2.735665 -8.386849 -6.193121 -2.0482266 -13.253119 -5.80741 6.2339616 0.67991716 9.243777 -6.991528 -7.4549694 1.3279121 -5.3768315 -3.351836 7.5043697 9.707791 7.019535 -4.093234 16.039066 -3.1203873 5.0408206 -4.571134 -5.9264984 -2.893805 -5.6206083 -11.732387 0.33957085 -1.3335932 4.8978834 -0.7227206 8.640066 10.177385 4.2746625 6.717575 6.0697093 7.671988 -7.7707715 2.6932948 0.011768639 -2.473805 -5.8490562 -1.0657003 -13.492893 5.531079 15.605677 4.7035227 0.054969467 2.2957745 -3.3393579 5.763306 0.5754976 -0.18249384 1.3074371 -7.824311 7.3492546 -3.1680536 1.4952836 -4.802857 8.443051 2.2770576 4.051218 -7.926245 -2.935467 0.80030507 6.339424 2.105228 -1.6800166 7.9155517 6.943221 16.27926 -6.7783422 1.3724866 4.7236037 5.554034 -1.5026294 -0.15148805 1.1073965 4.759683 -1.5874517 7.0594935 6.9540076 8.716805 5.727708 -7.32281 -2.9072642 -9.028276 2.718167 0.9028646 2.25388 3.1544502 10.781317 -5.701111 2.0612035 -9.833822 -1.6085262 4.6787057 -0.4115405 -4.8130126 3.9336348 7.3830905 8.513175 12.856483 4.6443486 -12.657797 -1.173048 5.2080836 -15.783787 10.866894 13.809423 0.1975537 9.083716 12.137058 -4.6731334 -7.1849613 7.4520946 12.19729 -2.6344435 4.697093 4.0425153 17.92038 1.5810235 -8.060159 -0.56716114 -1.2971802 6.4724236 16.595825 -18.485756 -4.04192 15.4294195 -10.936281 3.4763138 6.4485064 1.3818028 -11.101938 3.0112326 -5.6382637 5.74839 10.365074 15.573534 18.613756 -2.759043 -12.850946 1.4190445 -9.220859 -8.043728 9.497074 -0.56963444 13.008234 8.341489 -7.8913507 8.414216 6.845987 11.862424 1.0599627 -1.3358331 -4.3890867 -1.2665504 18.968925 8.160058 -10.80524 -13.86274 -0.14573924 0.9066063 -7.5060973 2.095955 8.843607 4.9231153 0.22412816 1.1820294 6.3028913 8.223001 3.5303533 15.636908 -2.0574343 -0.680485 -0.43776977 2.336298 3.0023222 6.713031 2.2494211 1.1696541 -8.94547 -2.040406 5.69155 6.9081993 4.245342 -6.2911563 -0.18791746 -0.10950034 0.81014395 4.19221 -2.3060277 -1.600096 3.8689137 -8.156692 -2.345049 1.3127414 -7.410557 -0.18806294 13.759317 -4.609495 -4.73684 5.1278596 -4.6980324 7.5487905 -20.900925 -0.3373503 -6.76642 3.2739255 -6.2243857 7.161138 1.6961497 5.07224 -5.9534736 -6.33984 1.647604 -0.80616564 14.578766 0.05184824 -7.597161 -1.3217314 0.6269712 -2.32744 4.696261 -5.1693134 9.0683775 2.8970397 -0.08258122 -3.2726533 -2.4387903 8.201402 7.2963524 0.788388 -0.26391912 1.224767 1.4415531 -3.360292 6.0683656 -11.701414 -7.0085535 -2.106584 2.3453913 -7.094971 0.9668672 -5.711366 8.248856 -1.5233457 1.605106 -6.6234784 8.829352 -6.1739864 -3.4613297 -1.6879126 1.201001 -1.2206836 7.2301044 16.011696 -5.2402434 -10.149113 7.95697 -1.9257106 -2.9144375 -2.6097531 -4.5810404 -2.0805233 12.107271 0.7144153 2.1999497 -1.7585922 8.188817 3.879538 9.8030405 0.10482 10.419648 -3.6165328 4.762592 -10.517981 1.4447602 0.09743804 6.181113 7.782965	1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1-acyl substituent is specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
71581058	-1.1249117 46.885826 17.287928 -23.49731 -4.754395 -98.78306 1.5798308 15.289903 47.134148 38.53029 17.730164 -35.896458 -29.718426 43.59215 33.85133 -35.35198 33.670002 -32.1856 -138.7324 38.382545 -29.023483 -76.577614 -62.538113 -44.815437 -56.49132 9.062607 15.102701 68.08004 -8.267944 -40.109962 3.5403614 -8.2767315 18.736496 44.226364 104.648674 8.573973 -21.553352 60.07855 7.5826178 -1.6290706 -40.96308 6.418621 -12.013449 -16.32461 -34.720226 12.843358 -2.313338 34.49931 -9.202304 99.62537 55.21732 -25.274202 67.46082 27.534424 83.61923 -9.490748 -26.13472 30.871056 -26.93294 -27.952122 31.376595 -50.387012 3.651976 53.776016 -32.156376 6.6670933 25.042444 8.238673 19.576672 -37.256943 14.251024 32.82242 -70.31961 28.752811 -6.0973954 -25.564016 -93.172195 58.9202 4.381971 -1.5379384 -51.364063 -32.790413 -29.93861 18.710562 25.812916 -6.046148 49.66383 10.61578 52.189243 -22.806696 -6.8521743 6.986054 21.440414 11.185846 -11.176409 -25.905073 56.053616 13.300742 14.813067 -18.505865 53.55288 -0.57943785 -79.20956 -12.980775 24.390457 30.419397 -2.6039703 -0.09957507 26.116003 34.097137 -43.68158 34.243492 -6.8561897 -13.069576 62.089653 -47.38675 -34.362926 24.26296 63.51486 64.21653 72.0766 18.903545 -40.56257 -2.987171 32.538998 -130.41937 93.91123 59.60498 -57.14229 58.582317 15.434612 8.697853 -74.257965 86.723206 119.55259 17.554132 29.402306 -6.8200464 109.30111 82.755875 -55.928223 0.47202897 13.530943 36.711903 116.488556 -89.473755 -38.850647 85.275116 -92.29635 17.790165 31.421925 20.475166 -81.57481 26.599255 8.468618 26.983774 97.69452 80.283516 126.603096 -33.02659 -114.33518 17.184132 -48.072933 -24.25089 36.118156 -16.5172 131.61589 56.2729 -68.24405 5.963262 48.543404 77.447845 33.12495 -6.7087092 -30.563034 -6.248893 86.81651 73.46816 -19.605812 -22.82378 -49.937527 15.289311 -62.14556 -4.697567 25.950823 -10.336577 6.922159 -36.503803 17.269201 0.023524284 27.835117 61.004566 20.480938 22.1981 1.6796802 37.381317 25.412655 3.6527352 9.186321 22.382353 -1.5220904 -6.2221804 40.257137 76.68476 26.770176 -8.267574 -8.220958 -5.0485973 8.278525 45.077442 -8.520663 -4.4413233 -37.202938 -42.29701 -16.882118 27.423048 -0.405475 0.50953966 47.905197 -33.344772 -15.982698 12.881295 -17.686415 53.549976 -49.65783 -33.08897 -52.654846 16.964457 21.680893 26.253466 3.6592393 21.44647 4.3442802 -8.2339945 -1.2041789 7.8364105 66.7743 -21.154875 -72.51188 -47.338905 -17.31093 2.0918093 -0.28950366 -22.366858 37.322258 21.756193 4.959732 -31.24698 -16.975882 12.851314 22.085817 10.783054 -26.135715 25.573563 37.191044 32.689224 11.031552 -85.18489 -38.9142 9.63349 -36.95608 -54.725014 4.774817 -6.3833137 16.217546 -5.379874 40.341946 30.806797 54.294308 -16.59471 -7.694872 1.0526556 18.818153 5.336992 74.677124 85.05089 -5.842221 -35.397408 42.920673 29.604519 -14.274261 4.1796155 -14.839437 -6.3315954 62.3317 -45.055153 -28.996254 -28.241657 78.74549 32.775734 41.02115 -12.103528 89.061134 -0.16374615 23.303602 -76.397514 -9.025258 -2.9400134 44.373184 24.01541	3-O-phospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-O-phospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol. It is a conjugate base of a 3-O-phospho-[2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->]n-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.
53477634	-1.2301874 5.156815 -1.3019428 -3.1202369 1.5258307 -5.488384 -4.1470675 5.308301 0.41495603 2.126694 2.496108 -5.4000316 1.2526349 2.9327676 2.9116814 -1.477878 0.78889626 0.7057658 -8.609797 3.6025088 -5.3286667 -2.5662553 -4.094078 -5.2322364 -2.9175658 0.47892317 0.85237926 3.6843076 -1.3923817 -4.528507 0.98909205 0.06860015 2.679008 3.7532053 3.0683663 3.3736258 2.417039 4.403624 3.0843842 1.4983189 -2.4766228 0.39930192 -2.7621415 -1.6777191 -4.5646977 -1.025079 2.7841063 -0.66425705 0.19972473 3.1662946 3.7901027 0.17099929 2.5342143 4.7241135 2.4615238 -2.7623847 1.122057 -2.63099 -3.1382637 -3.2531352 -1.684609 -1.6796756 2.9834485 1.8161345 -3.599871 0.36822945 0.29346567 1.5308576 -0.19645996 2.6495178 0.36234152 1.682572 -4.8897576 -1.3740084 -2.4146414 1.2344695 -4.449654 1.4368038 2.955012 4.9213414 -1.0496308 -3.1050458 1.2979779 4.548435 -0.3092956 -0.18820395 1.311527 0.33418697 2.3761647 -3.0961683 -2.68234 -1.9359643 0.37432536 0.64535 -0.3081684 0.39014304 0.61330116 -2.0014374 -2.7451735 -1.3323259 -0.21289685 -0.6494223 -4.473978 -2.0661163 3.0136423 -2.3771875 1.3388227 -0.91431195 -0.6386982 3.7121665 -1.8482624 -1.9902291 -3.3411674 -2.4201815 4.1263967 -3.135117 3.2882838 3.218731 3.4977555 4.9882865 3.5884366 -1.7674893 -6.1557055 -0.58970475 4.885632 -2.3076558 8.697081 3.2883415 0.10503123 3.3068464 4.957545 1.327699 -6.3671613 4.4030905 7.8943377 0.9083659 -0.7833182 -4.0972066 8.505491 6.43278 0.36294097 -3.1168995 0.933823 6.627139 4.966408 -6.2266645 -1.8411334 4.049455 -7.7459803 0.8922283 4.393029 0.27588117 -8.351588 0.33101332 -0.8049431 -2.2615705 6.4503345 2.4750087 4.052458 -4.9539957 -3.2153244 0.5976187 -4.6243505 -2.603994 2.4394722 -7.3254232 7.451298 2.2937887 -1.5710224 -0.78829765 -2.4164815 -2.4972055 5.8284636 -2.419584 2.5586624 -1.2911999 1.5738685 0.85609674 -0.49640664 -1.3205615 4.6221147 -3.0338948 -0.56549037 -0.2758956 6.443621 -0.9126327 -3.238158 1.5795622 -0.7124055 -0.3295546 9.463373 1.0478114 -1.103631 -2.390096 -3.7025437 -0.678096 0.011394501 -1.6464646 0.25778383 -3.0613465 1.1109455 -4.080977 2.6405795 3.818882 -2.1125708 2.3047452 2.7062256 -0.7054468 5.7773356 4.2300673 0.8983155 4.9721737 3.6778302 3.196793 5.1813335 3.791586 -1.5798041 2.3031867 -0.026657138 -0.15164225 0.85297567 -5.710389 -4.830386 0.82360965 -5.0887566 -0.15763977 2.8959682 -1.9560623 -0.09899462 -3.1081223 -3.1631932 3.4071836 -2.5122454 -2.9189944 0.8931501 2.139147 1.7080704 -0.24110377 1.6344421 0.4396109 2.640367 -3.3450305 -4.028979 0.15236995 2.2084877 -2.43136 1.8568279 0.04606079 -1.9729729 -0.32043928 6.147439 1.9625831 2.1730368 0.5261139 -4.0757194 1.0292068 3.5078516 -6.476149 0.9301169 -3.764341 -1.3762915 -4.422249 -2.3922346 2.605318 -3.7789674 0.547398 -0.04692415 2.1298885 1.5676758 0.06261133 -0.28104782 2.2281637 3.4439647 5.0925426 7.4075665 -4.450871 1.4535381 0.26194695 -2.1658473 -0.8325806 -2.5048313 -1.3660896 0.23059964 1.7957705 2.7093775 -4.11739 0.944408 -1.0325333 1.7776264 -4.9742384 5.76072 -1.1532078 2.864566 -2.7138233 -0.66535026 -4.059439 0.9692768 1.4395884 2.134675 1.9732817	N-purin-6-oylglycine is a purine derivative that consists of glycine having a purin-6-oyl group attached to the amino function via an amide bond. It is a member of purines, a monocarboxylic acid amide and a N-acylglycine. It derives from a glycine.
237332	-0.60796785 2.8808284 -0.15175748 -1.3138958 -0.31520694 -1.9525877 -2.702649 2.2155468 -1.7263184 1.9832366 3.4932227 -2.947746 0.724142 4.237563 1.3711427 -2.2536666 2.1733062 0.4130451 -5.071288 1.8821938 -1.9375975 -2.2125406 -1.7112391 -2.4840927 -1.410457 -0.11315267 0.30895254 3.6552737 -1.6895634 -1.8546222 -0.16937877 -0.87824273 1.3726554 1.2051295 2.3135426 3.4938455 1.3688979 1.5316155 0.07501313 0.6342063 -0.976978 -0.9607545 0.28146863 -1.4565191 -0.48078898 0.6320982 3.3417194 -1.4414814 -0.38740015 1.9349523 2.8742957 -0.15922351 1.6605995 1.1755139 -0.25736886 0.09584514 -2.1085296 -1.9376205 -1.2956345 -0.12003805 -0.9555362 -1.1981308 -0.06453425 1.0909475 -0.45517004 1.6808906 0.37089705 0.8352597 0.3560388 -1.1358218 1.2145414 0.044032328 -0.044610307 0.57987034 -1.1503866 -0.5904751 -2.6202276 3.9767978 2.2284596 2.414545 -0.4341948 -2.2560987 1.2596537 -0.24328703 0.1085507 -0.33456045 0.48885855 -0.5033368 3.082734 -1.569202 -0.9408111 -1.0152572 0.7999071 -0.45576042 -0.060018986 -0.43981773 0.5802108 0.17873326 -1.6025424 0.08474143 0.1988067 -1.6690997 -2.6079566 -1.3339795 0.32313234 0.969034 0.53693974 -0.59540695 2.3053439 -0.536252 -2.2663846 -0.30886582 -1.5946662 -1.6607904 1.9975876 -1.6026486 -0.1230016 0.4057501 0.8861081 3.341369 1.883187 0.84003913 -1.7701133 -1.1744226 2.076446 -3.577454 2.3542147 1.9691553 -1.0450164 0.748664 1.5816387 0.5084045 -2.5948718 1.0885973 3.010615 1.7364279 0.12918292 -2.2766328 2.8039849 3.0829718 -0.5714444 -0.029518344 0.37768728 2.4535537 3.9456315 -3.2288358 -0.7523238 2.3428376 -2.9923944 -0.5497432 3.2399085 -1.3349508 -4.5095143 0.19998135 -0.6159942 0.09267087 2.1690848 1.0522047 1.737656 -2.319321 -1.755053 1.7069032 -0.5861363 -1.8665187 3.7029662 -0.26997548 3.8323348 1.8236833 -1.1677375 -0.8253816 0.5802384 1.8850573 2.0589304 -1.3267391 -0.40307736 -0.2820385 2.622672 0.19012858 -1.3378458 0.00458615 1.4828885 -1.3100142 -3.3975525 -0.842455 0.721131 -0.61384654 -1.7168369 0.40031892 0.107090116 -0.60937566 2.5453742 0.72984576 0.12054163 0.50872946 -1.5431131 0.22679442 0.8624796 -0.6905796 -0.14320469 0.08625743 -0.6177857 -2.7238743 0.59305894 2.3028169 0.4988774 0.4043164 0.3241888 -0.70327365 2.9774945 1.370021 -0.6624838 2.3435068 1.3740971 -1.088867 0.5305912 -0.73247254 0.18413723 1.5264206 0.11913669 -1.8136659 -0.25358254 -1.4275049 -2.70241 -0.09576765 -1.6674899 0.30411416 2.5467434 -0.96782124 0.6037965 -1.7380553 0.6795191 2.7838907 1.3463645 -0.8247116 -0.73776734 -1.2838688 -0.62258 -0.043458648 -0.8196577 -0.68355197 -0.262963 -2.6233304 -1.7245408 -0.44043505 1.5817822 -0.09136854 0.6878512 0.8964989 -1.4961193 1.7186911 0.80488265 2.084779 2.0109618 -0.06878933 -0.87518793 -1.5865649 2.098324 -2.6023672 -0.5306467 -2.6398726 -0.2715171 -2.4412127 -1.2528962 0.54804087 -2.712758 0.10725909 0.6971462 0.7858467 1.0417713 1.9043785 0.37086532 -0.53440595 0.27573475 2.3932073 3.3085043 -0.091607295 2.0044146 2.0913353 1.0693388 0.11875005 -4.2805986 -1.2752539 -2.3568335 2.6878848 2.2812834 -1.4440068 0.5133943 -0.110794514 2.8906171 1.6791432 0.24946803 0.7379048 2.804231 0.15639046 1.4269245 -0.91405976 0.38357386 -0.0063196495 0.8579948 1.3352937	5-hydroxymethylfurfural is a member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. It has a role as an indicator and a Maillard reaction product. It is a member of furans, an arenecarbaldehyde and a primary alcohol.
6853	-0.40477392 4.870827 -1.7516031 -1.319869 -0.018851135 -4.286742 -5.4423018 1.8653353 -3.4469798 1.2822411 2.3729532 -2.4598105 0.92479545 4.5131836 2.6576347 -1.2511392 1.5904418 1.9587069 -3.2630343 2.203603 -3.4469202 0.66193056 -0.30589113 -3.8222585 1.2820431 0.061446637 -1.9203058 4.5421014 -1.1271474 -2.7281775 -1.3658983 0.023748554 1.9193503 0.50811595 -1.0077311 2.7380784 2.0980554 0.873475 -0.63116354 -0.09409644 -1.8036726 1.0050728 2.9825919 -3.4221668 -0.7290101 -2.9964137 5.1696444 -3.3995461 -0.65066206 0.46868566 3.842468 -0.21094204 1.8743353 1.680007 -2.8414865 -0.17364293 -2.587056 -3.8449948 -3.0387533 0.79548067 -0.78758484 0.934135 -1.4108236 0.6950655 -0.20149034 1.9148332 -2.1082942 -0.06886038 -2.5807638 2.7391448 0.237688 2.720969 -0.109096706 -0.28112912 0.3647899 -1.6431129 -2.6622455 4.0578794 4.8816395 5.3753033 2.5767562 -1.6120692 1.2857552 0.45078677 -2.143059 -1.4799445 1.9373817 -3.71221 5.3672366 -1.9314165 -0.06515722 -5.1406784 -1.5670106 -0.050017223 0.5626917 1.1680815 -2.0491967 -0.22745359 -4.716495 -0.02344492 -3.0536942 -3.471403 -3.198515 -1.4061662 3.0479848 1.2122617 -0.6028768 -3.5338662 1.3760837 0.29017475 -0.9269693 -3.367248 -1.8069469 -1.8493419 4.8618646 -3.0353308 2.9525907 0.79071826 0.92087364 3.3739958 0.58257616 0.05782548 -3.0793319 -0.1072233 6.821887 -4.276107 2.1268528 3.4489665 0.5260274 0.700057 3.5992858 0.53354156 -4.965185 -0.32818392 4.348216 3.0212982 -2.090619 -3.919354 -1.3249887 3.267983 -2.28548 0.12186075 0.31760857 2.988276 5.1129436 -3.7425508 -1.5590426 -0.74559355 -3.8772533 1.8136926 6.9705772 -5.4876924 -8.145922 1.5291353 -1.3004936 -0.6271019 1.5438751 -1.4887779 -0.67313135 -5.3001647 0.5301268 -0.46300444 -3.2840853 -1.8040295 2.8575354 -1.1907197 5.6231747 1.8552631 -0.927513 -2.639907 -1.4026332 -2.1949124 3.7784886 -0.8325356 2.8126843 -2.7143848 1.5708065 -0.21601692 -4.386187 0.78116846 6.1116595 0.051511843 -4.008385 -1.4506028 2.505699 0.41494513 -5.171877 2.021985 -2.3440444 0.17626546 4.124865 -2.3430114 -0.104603395 -1.6467919 -5.005506 -2.2782793 2.8808775 -0.4522351 -0.60379404 -0.32496113 2.456793 -7.3098702 1.7834399 1.1519592 1.5605305 1.4556227 0.43415093 -2.4048364 4.15872 1.2980611 -0.8064792 6.2191052 1.4054725 1.3860307 3.8262932 0.54985774 -1.0554425 1.4040673 -0.8783323 -2.5280313 2.6353834 -6.646734 -3.3865502 -2.8427582 -4.791861 -0.47233105 5.215418 -2.39676 1.3972689 -2.8868482 2.2124138 6.183319 3.3091586 -1.2913973 -1.312461 -0.013508357 -2.511072 0.7304158 0.9867363 -0.8977978 -0.7992297 -5.729124 -4.145785 0.7444164 -1.4329395 -3.0819492 3.0261343 0.010155255 -3.3962655 1.246344 1.1794025 5.1768723 3.647359 -1.7357601 -2.0660346 -0.8266907 3.336673 -2.9198182 0.30625823 -4.892674 -1.2599062 -1.176745 -4.420772 2.5643568 -5.902644 -2.1103976 -1.7312121 0.43065527 0.4033761 3.4809847 1.0179603 -0.8260808 0.89421666 6.9932156 6.741264 -3.7492907 2.6129322 3.5853617 -1.2947907 -1.5570018 -5.8657284 -6.558395 -4.321942 4.8776684 1.9065133 -2.8874269 3.0812025 -0.6703149 3.7799165 -0.09486559 0.3931503 1.5381083 4.262409 -1.7060846 1.4503047 -2.8994513 1.4261931 -0.05831813 0.98789656 3.7133224	Fluorene is an ortho-fused tricyclic hydrocarbon that is a major component of fossil fuels and their derivatives It is an ortho-fused polycyclic arene and an ortho-fused tricyclic hydrocarbon.
441130	-2.5333934 3.7785447 -5.2834725 0.3309673 -4.666194 -6.3090525 -2.5202682 -0.2970863 -0.28876212 4.150561 1.0069749 -4.654624 -1.8595856 4.095511 0.5496687 1.087069 4.0502357 -0.4443597 -9.018108 7.8885984 -5.430269 -6.320272 -6.5411587 -6.2406654 -3.9650636 2.046507 1.2676655 5.651661 -0.88788354 -6.9072127 2.230173 -1.5273839 -0.81191814 9.825967 8.741708 2.6535537 -2.8032074 2.8965104 -2.4404798 1.8767506 -3.1345072 4.2073708 2.406328 1.0285678 -2.2566428 -2.1654124 2.9806457 -1.546818 -0.82572615 3.9632776 7.286942 -4.4269676 4.658419 2.010247 4.1228166 0.9073863 1.2239287 1.5494064 -2.8631878 -1.1493269 -0.8573099 -3.5623157 0.5486591 11.072428 -6.398924 0.49474353 2.3976653 4.2248387 -2.336335 -0.46159446 -1.3936164 5.7484713 -7.944215 -3.0696466 -0.9455964 -4.322886 -7.031307 3.5143037 6.1071687 6.521397 -4.0692983 -1.8888685 0.9930462 6.872316 3.4914181 -3.4355843 4.2358313 1.3011379 8.449962 -4.528258 -3.3823009 1.7273686 -1.7598991 4.750254 -5.77852 3.7594647 -0.50310475 -1.1018842 -0.11572224 -2.2870495 3.2374983 -6.042005 -5.845936 -0.068641864 6.4256597 -0.32951975 -3.0706933 -2.1242094 -6.696201 6.6157084 -2.1046073 -2.7738848 -5.1342506 -3.443787 5.7388477 -6.077244 1.3456267 5.593943 4.2204795 4.3891144 0.78844976 0.26611003 -5.0225673 -1.4405639 5.9763703 -8.221917 14.078945 4.5228844 -2.4302409 5.0550013 7.625369 1.7437325 -12.183495 8.572822 10.961651 0.85998666 4.4230165 1.2893596 8.392503 6.872506 -3.0456135 -2.2083256 -1.1727353 3.6325731 7.0493884 -3.1773338 -2.9724288 7.949131 -5.0285068 0.9589082 1.0579382 -0.89316857 -9.46532 1.4385774 1.1649991 -5.788676 8.071447 1.0744752 4.9164653 -7.123438 -9.469896 0.5686135 -9.466209 -0.14806962 -1.776453 -6.886563 14.675679 7.5422893 -6.2437468 -1.141175 -0.8135108 1.493644 7.150445 2.141346 -0.37724522 -3.387594 4.8117847 10.767088 -3.4213705 2.6724489 0.7935147 0.02583097 -4.859578 -0.25434428 3.048842 -5.9029365 -3.2189963 3.4064822 0.44227272 0.7647715 7.9232073 2.953309 3.264451 -1.5403394 -0.6196259 1.2225131 2.7823167 0.46503597 1.9694729 2.6598635 2.1335297 -4.125194 1.8904529 5.6510954 0.42928666 1.6628324 3.9837494 -2.0498142 0.77607816 3.0567977 5.0733805 1.1568391 3.399252 1.9282322 5.538168 5.619424 -1.7296389 -0.51351345 -2.1044023 -1.6396605 1.8499949 -4.645637 -2.7703102 0.9660148 -8.679586 -4.492746 -0.54018027 -0.60817266 -4.069425 0.56408817 2.6757112 3.5497117 -1.1208601 -1.6275762 1.5611073 2.8199024 0.7234128 -0.072211556 -1.8210644 -1.859198 -0.8182138 -3.650903 -2.6336083 0.3119184 -0.99825644 -3.9695523 3.0174065 1.8480581 -3.4684105 -2.6542125 9.188125 2.9549592 -1.2815173 3.3017313 -1.3694608 2.4525816 6.651331 -8.206068 1.0287236 -0.1614788 -3.1557183 -2.2849169 -6.914448 -1.9954784 -6.636892 -0.08949208 4.0011115 0.860508 6.934369 3.0837367 -0.44753826 -1.9650023 0.9412524 6.1414185 7.6160116 -3.9915588 -0.32367867 -1.739659 -4.202946 -5.3859534 -8.0547085 -1.6529162 -1.4364916 3.9509122 2.6472042 -5.0529838 -2.1963015 0.9138843 5.3382273 1.3622191 3.6455941 -5.233696 9.368941 -2.745275 -1.0650319 -10.935318 2.5234132 -0.4806503 3.8378034 4.152788	Meropenem is a carbapenemcarboxylic acid in which the azetidine and pyrroline rings carry 1-hydroxymethyl and in which the azetidine and pyrroline rings carry 1-hydroxymethyl and 5-(dimethylcarbamoyl)pyrrolidin-3-ylthio substituents respectively. It has a role as an antibacterial drug, an antibacterial agent and a drug allergen. It is a carbapenemcarboxylic acid, a pyrrolidinecarboxamide, an alpha,beta-unsaturated monocarboxylic acid and an organic sulfide.
72193646	-4.62704 6.063837 1.2136443 -3.2258756 -0.6846099 -18.813026 -7.1226826 -0.5852777 4.7523637 2.3440647 10.637977 -12.691196 -2.204137 19.004478 12.374529 -0.0037250686 8.661289 -2.9073734 -25.91158 11.474879 -3.9715805 -12.551605 -0.18074694 -9.933926 -3.3623288 0.42394745 -0.8662862 14.158197 -1.6809717 -4.262888 2.5733387 -1.8741248 6.7463098 8.267798 7.1538615 4.3444643 -2.2857082 6.9042315 3.5413818 -3.5339081 -6.110492 5.493451 -3.5556688 -10.184187 4.6289163 -4.9522443 8.379988 -4.180604 4.11806 17.206762 10.728262 -2.7995863 7.428145 5.996726 6.078733 3.772891 -8.958003 -0.23750731 -5.5177116 -2.8767278 -4.0588784 -7.104273 -4.3269143 7.014889 -2.221099 -3.7765126 3.9944606 2.4998899 -0.99832803 2.120698 5.916362 0.82272196 -5.2652936 4.428504 -3.6736205 -6.3143992 -17.341984 18.92634 10.036871 10.077939 -3.5289042 -9.110172 -3.2807972 1.4893783 4.740903 -2.6661382 0.8311653 -3.5738764 17.23693 -6.6147575 -3.067552 -8.63719 0.24014217 0.7812943 3.9210565 0.30302295 7.934002 2.1516323 -3.4989872 -1.341288 5.653184 -10.818695 -14.891153 -4.221975 8.035057 3.9911568 -0.6967263 -7.0492954 4.928959 0.5418048 -8.193972 0.22811584 -3.5908723 -1.6094348 16.28044 -8.366822 -0.45563203 1.6899508 7.641065 10.482219 10.488801 0.69355756 -9.156372 -3.9415631 11.542984 -18.649517 12.8058 11.363928 -12.171916 5.8288617 2.07802 3.1014311 -15.750042 6.12056 22.735476 10.136973 0.5672121 -5.566993 12.386728 15.489943 -8.948448 -3.0369287 -3.4371057 5.897967 21.642696 -14.398024 -5.097366 5.7603717 -11.551401 3.3747878 13.691934 -1.0793955 -21.871777 5.3045883 -3.9817867 9.652101 15.215613 4.764984 8.81816 -12.035484 -13.43411 1.7625871 -4.5460014 -4.4207835 14.066022 -5.76353 23.551483 9.964861 -6.713195 -4.489082 5.3225827 8.945833 11.032416 -3.2242596 2.3842943 0.043878272 11.192156 8.543506 -7.1527467 2.1479797 -0.2036652 -1.2959052 -15.0527935 -4.6175766 6.235517 -4.748644 -5.990807 1.2083015 0.31281006 2.3908784 6.536616 0.9312477 3.9013867 3.2343607 -6.373235 1.9964118 5.5541897 -3.6539674 -0.3500437 -1.7974192 3.6740444 -8.355739 5.925241 7.709899 1.1495488 -1.4920628 -4.269046 0.07515021 5.2802553 6.8757024 -2.0686893 5.61328 -3.6481357 -3.0523853 3.0127106 4.728768 -1.8901155 6.3633547 3.013505 -5.2564516 3.0356345 -8.916999 -7.1178446 3.0910437 -8.133024 -5.904243 4.7841306 -2.1651747 3.0736642 -4.353223 5.67554 12.684254 3.1513503 -2.9451625 -5.1731944 1.2626896 1.9360569 1.420334 -6.314238 -5.5683293 -0.43072414 -6.625758 -4.9549656 -0.46051985 6.1217995 -0.5897908 4.0150695 -3.8987656 -3.283508 0.91505265 0.22777864 8.1306305 3.2667413 4.0156713 -1.9050305 2.7734733 1.2327048 -12.69376 -0.2544148 -4.7857475 -4.2259264 -9.020706 -4.241941 4.6905756 -7.929373 -0.34869677 0.099634945 3.2579358 2.60851 5.259913 3.9627955 -5.0371656 0.62226754 14.266222 16.882084 2.8975036 4.404945 3.418521 7.3256965 1.9999663 -10.409325 -9.03796 -7.1429625 7.2320075 12.027267 -9.134786 4.7483797 -3.8337936 12.62023 2.4738846 3.0267584 -0.4899897 16.302322 -4.2800627 5.626949 -11.048983 0.5712061 -5.778821 6.4041805 7.375853	Malvidin 3-O-(6-O-acetyl-beta-D-glucoside) is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a malvidin.
19048121	-1.2549294 5.9708204 0.9708531 -3.2162564 -2.8066185 -6.956598 -4.370019 1.3094994 -2.6344914 1.6637558 4.900709 -5.629283 -2.3799734 2.6396725 0.6743352 -0.0464641 -0.84753275 -1.1419837 -9.952217 3.0984473 -5.0856137 -4.1119404 -1.8844687 -3.5991 -2.4835076 2.9298165 2.0261667 2.8586612 -1.4110367 -5.655571 1.7311692 -3.5715446 -1.7766412 3.56257 5.0199556 3.236396 -1.3954514 3.073869 -2.876861 1.5469276 -2.9506912 -1.4976737 -1.8454809 -1.2555739 -2.818297 1.389944 0.089606464 2.75656 -2.2312746 5.0154266 3.6353314 1.6203707 2.0540652 0.9391556 2.485679 0.34189007 1.9881089 3.125593 -1.4521558 -2.7714121 0.67143893 -4.747129 4.354626 3.5450032 -1.3218575 -0.6077206 3.5575116 0.17544317 -2.3570735 -0.19413061 1.6598315 4.12112 -2.8540874 0.6630135 -2.9331567 0.23463963 -2.7664979 1.3188173 0.99677 2.930686 -3.0037582 -2.4131877 0.15526283 2.180095 2.1428955 -3.8779867 3.0527952 2.6497142 5.5946126 0.4404477 -0.24557033 -3.7798529 -0.026075996 0.22193605 1.9386631 3.8794882 -0.5089859 1.0800399 -2.5711513 1.2008014 3.3603685 0.61161625 -3.3379517 -3.4233084 1.4920738 -2.771697 -2.885944 5.57165 0.16557236 0.017936133 -1.8615812 -3.32802 -2.8410242 -1.4855119 3.0176485 -1.591542 -3.2747343 2.7819588 1.8968954 3.6596694 2.2917612 2.0389035 -4.214987 1.2251124 1.2367569 -2.5549295 3.7566147 6.4269843 -2.944904 1.5979155 2.765856 2.2827818 -3.4885771 1.9595124 5.1770954 -2.6379457 -1.4523585 -1.0358285 6.8385906 0.14288637 -2.7810025 -0.78827405 1.3165959 3.2373662 5.742611 -5.780122 -1.0635202 2.8426251 -1.8881364 0.40740293 1.1181767 -0.10254635 -5.8068366 2.025403 1.4579512 1.0436656 3.0763035 3.869449 4.647161 -1.6932272 -2.8471763 -0.033640586 -0.89616436 -2.7946963 2.8662386 1.0419341 5.9389696 -0.6593825 0.015799329 2.72751 -0.32762668 5.1116753 1.3667763 -2.590976 -2.8491347 1.6058 6.7368135 5.2604084 -2.7810345 -5.7908154 -1.993399 -1.0680796 -4.8752036 1.7123824 2.2196198 0.27510977 0.5717571 -0.63754135 3.1630223 2.466183 2.6992462 4.0534973 0.37314713 -1.1785597 1.468764 2.38324 1.9020991 1.3276236 0.42654824 -1.1173861 1.2361572 1.7805172 2.1409717 1.2195295 3.900811 -0.3928812 -1.8067504 -1.2522451 2.2997828 -0.52203554 3.934501 -0.20385513 0.16982892 1.4998477 -1.0118771 2.695102 -1.2912323 1.243753 3.1161954 -2.4464035 -1.0436683 0.19226404 0.9022549 2.4011927 -4.220361 -0.14471853 -2.7028766 1.6556059 -2.827066 4.209261 0.2119725 1.8224561 -0.9371063 0.6401285 3.0434196 -4.2812924 1.2610997 0.54650897 -4.0503874 -3.1309416 -0.4189685 -1.4081595 1.2823918 -2.0012343 5.733474 2.4174225 -2.551445 -1.4581778 -1.4350979 3.0086608 3.7255478 2.168657 1.0153204 4.927516 0.8487411 -1.8543055 1.8531152 -1.6648172 -1.9128237 1.9592243 2.06564 -2.3736076 -0.26765493 -0.69867116 0.555874 1.3763455 3.5064485 0.58483315 4.0648847 -2.984436 1.5419338 -1.1948065 -4.4638247 -1.1169937 5.6205044 6.125704 -0.78511643 -2.0946674 1.3377576 0.88985085 -0.041306257 1.3846881 0.8734369 2.125859 6.8540397 -0.38131222 -3.0944943 1.4447324 4.4554734 2.9485466 1.939897 -0.87783927 5.390558 -6.3316064 -1.141056 -4.824769 -3.2530873 1.186012 3.2568314 1.6691804	6-iminohexane-1,2,3,4,5-pentol is a pentol consisting of 1-iminohexane with four hydroxy substituents placed at positions 2, 3, 4, 5 and 6. It is an aldimine and a pentol.
50901145	8.0680065 20.475069 2.5652542 -10.003544 -0.027118146 -29.233784 -10.703734 8.333577 2.7659492 13.928903 13.51145 -19.407597 -11.832047 15.874646 4.604502 -9.384101 15.9482155 -1.9789572 -49.18415 16.625177 -18.6415 -26.671722 -20.748045 -20.45635 -21.812761 12.86348 2.2373154 30.249716 -4.4454107 -19.031254 8.132082 -9.081257 1.166969 21.865292 41.937134 0.48073933 -8.336921 30.549538 -2.0608962 6.465486 -23.843884 0.12519857 5.5924244 -4.35479 -16.485708 -7.584685 0.34909335 5.441819 -2.1993353 36.045944 24.842648 -0.46856907 17.860933 5.4500604 24.21328 -1.9512808 -6.2650666 10.246006 -8.595264 0.38058263 6.3266644 -25.101198 -3.4589808 30.862291 -0.0096131265 4.8959756 4.566369 9.5569 9.939898 -16.332212 -3.2285376 2.8771574 -23.302452 13.302067 1.9566175 -11.757287 -29.120699 35.322033 4.3177223 14.566017 -29.227362 -11.795622 -3.4819624 19.46837 10.826296 -10.157887 12.772781 -3.238665 35.781467 -19.338936 1.0873373 4.731038 3.773505 5.8095455 -7.477022 -3.6043067 10.092399 0.071107484 6.4704127 0.4019404 17.864143 -8.08269 -29.315609 -0.56558555 6.6564918 19.917372 -1.6786156 -9.130893 0.6857835 20.227291 -15.557324 14.179332 -4.246034 -5.2453556 27.72754 -17.157654 -4.509101 12.736296 28.643072 25.535975 23.967293 10.453094 -23.167286 -11.729935 21.29422 -55.44028 41.640007 21.89617 -14.357801 23.763355 17.289373 -2.1039221 -35.021614 35.56067 47.20154 7.497723 14.569158 -1.5346824 32.50676 27.919638 -15.263286 0.69823265 2.1573062 15.593011 40.477966 -27.641953 -20.288836 39.268253 -28.341616 5.238439 13.760783 4.5664706 -27.539803 10.416617 -8.812844 6.1995926 32.922062 23.579956 45.02408 -16.958746 -41.80082 6.8077464 -22.961296 -13.997869 13.295785 -5.406036 53.727966 32.280586 -25.203566 2.5815868 12.668105 29.582151 9.038215 4.460842 -12.259758 -0.8093425 25.124525 24.32502 -22.860815 -15.811994 -8.902746 5.200004 -29.113235 2.078409 12.041741 -2.1932523 -2.6201093 -8.586596 8.374289 9.808163 14.868105 26.424051 5.6790495 6.9351172 -0.20026872 7.2019625 9.259111 6.358491 10.81297 10.31656 -2.8184586 -7.9545517 13.781143 33.37168 12.02232 -6.647985 0.72925746 0.68707454 1.5846837 17.597994 -2.420561 -9.389441 -2.136987 -21.208574 -2.5485866 11.266018 -5.9446783 -10.647523 10.915034 -10.720066 -2.235182 -1.5499313 -12.93142 13.188479 -30.787012 -11.185414 -21.481722 0.83753306 -1.4042007 14.366237 0.9241539 6.2611055 3.7808564 -3.2108705 -4.3235006 6.0246134 27.927423 -1.6288958 -24.420952 -13.895496 -11.124539 -13.185494 -6.933433 -2.9617717 11.363043 5.9288325 12.063658 -11.048711 -14.45373 -1.122107 19.51086 8.98698 -8.340809 11.478776 8.275288 13.571137 13.789373 -32.86542 -18.172256 -4.8370757 -16.579811 -10.07301 -6.192071 -6.9484134 1.8262968 -6.226857 5.2407274 -5.8838005 30.169636 3.6060886 -3.2655847 -12.00618 6.796346 10.22457 26.963642 20.673574 -8.020547 -13.214239 12.495429 -1.8557366 -20.109543 -12.769176 -6.3100863 7.554198 21.40015 -10.709114 -7.872453 -18.262928 28.87313 13.785962 15.976234 -2.2333665 35.10067 -1.2097867 8.431967 -36.245422 7.2757 -11.637805 7.1101627 18.457949	Ipomotaoside D is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.
198253	1.255833 1.842802 -1.9656274 0.12645827 -2.0324168 -1.7090627 0.5127787 -0.9642997 -0.80849046 0.49777693 -0.85213935 -0.11053476 -0.11550376 -0.21353137 -0.8082243 0.51646966 1.1232772 1.0199082 -0.26468846 2.8311882 -1.749016 -0.9459803 -1.0064435 -1.8613658 -1.8000617 1.0402813 -0.52408504 0.22704503 -0.42555135 -0.19461524 -0.19583148 1.2614378 1.5436732 3.1217906 2.0688894 0.15479346 -1.4069804 -0.40156245 0.18174225 0.98330235 -1.1877745 1.6142794 1.0113407 1.1438498 -0.5194504 0.47263902 0.62452036 -0.39875254 -0.83652496 -0.40746585 0.43906456 -0.22215998 0.36640832 0.8440807 0.38434342 1.8375733 0.428774 0.75200695 -0.9685902 -0.54675555 0.6463816 -0.65269655 0.3975203 3.2000637 -2.470737 0.04242761 0.11674088 2.0361736 -0.1304267 -1.3291781 0.0012888527 3.7199297 -2.770553 -3.1669486 0.20906515 -2.9979873 -2.9546802 1.3884178 1.9994613 1.505369 -0.713503 -2.4534624 -0.04998456 2.9775977 1.9356515 -0.9635523 0.13370849 0.51483536 2.8943152 -1.3317053 -0.69381905 -0.5564455 -1.8407831 2.4606242 -2.1893246 1.8201264 -0.5122266 -1.3339841 -0.79437554 -0.58957005 2.150223 -3.7266 -1.9989316 -1.1564033 2.8253484 -0.45812204 -1.9049189 -1.2875066 -1.6959503 3.0659702 -0.42766818 -0.44354895 -1.0114672 -0.26453298 1.2842166 -2.264209 1.1357074 0.7840017 0.6101906 1.7142496 0.2527871 -0.63059235 -2.1335628 -1.0519207 2.8634303 -3.2531245 4.550046 1.5005121 -0.43178692 2.213097 1.1645383 -0.29557714 -3.843253 2.4155345 4.4681706 -0.16897677 1.836401 0.043664783 2.9750843 1.7397952 -1.1813781 -0.26480904 1.1877933 2.2747924 2.6714435 -1.3042054 -2.1410422 3.6792202 -1.3656801 1.3362799 -0.19819447 0.53678703 -0.6673286 -0.40220705 -0.19406027 -0.89704555 3.4758136 0.6978692 1.8810285 -3.023068 -2.4676306 -0.25276005 -3.601996 0.6877246 -1.3102381 -2.6656356 4.877698 2.0610363 -0.9102014 -0.7388243 -1.0975151 0.6389334 1.9549317 0.1742793 0.23376283 -0.43967897 1.5336881 3.4972234 -1.0227729 0.7287257 0.22478971 -0.12698112 -2.5079947 -0.10050726 1.790837 -0.99112636 -0.21906775 0.12631017 0.73651063 -0.25124717 4.5261183 1.8373071 2.4542172 -1.1450877 -1.0432824 0.67848957 2.2604668 0.5172658 0.052335013 -0.52868384 0.6834979 -0.79375905 1.986208 2.1791348 0.24390806 0.66263825 1.0783191 0.21768495 -0.7505815 1.7768273 2.0316377 0.46382815 1.020218 0.18785346 3.9726155 1.9833496 -1.1404725 -2.0509927 -0.53231984 0.73164135 2.5156877 -1.4154209 -0.66984373 -0.5724496 -2.2712445 -2.268291 -0.9460113 0.0979687 -1.6575067 0.5045842 -0.21662405 0.5005059 0.027401984 -0.10733486 0.5589751 1.3454334 -0.22241014 0.9985968 -0.498315 -0.38989264 1.0892315 -2.9524004 -1.952354 0.67283213 -1.5897524 -1.4731768 1.2012006 0.85060763 -0.9764416 -0.04889524 2.941028 1.1328069 -1.1184874 1.4359181 -0.17847219 2.1444962 2.8828137 -2.697981 0.7196572 -1.3051637 -2.7199016 -0.8167602 -2.3613493 0.4600363 -2.2033672 -1.7911396 0.96915805 0.18319388 3.2003138 0.21814884 -1.4761909 1.5167394 0.6638533 1.7529062 1.2523795 -1.2833096 -0.6177237 -0.76472497 -2.4469616 -1.3641202 -1.847012 -0.8841142 -0.22535993 0.057726044 0.5310882 -2.633167 -0.86359 0.9835982 1.3541304 -0.18142985 2.5425706 -3.6405652 2.4679918 -0.3260123 -0.7044245 -3.1041977 0.24663 -1.3298445 2.2096124 0.41780984	D-thioproline is an optically active version of thioproline having D-configuration. It has a role as an antioxidant. It is a thioproline and a D-alpha-amino acid.
51040901	5.2222834 12.938384 5.5290337 -3.6525025 -6.8101506 -27.289036 -2.3360755 -3.8344164 20.51835 14.549041 9.411928 -14.962864 -17.554596 26.39076 11.731768 -0.86974967 25.660412 -14.105686 -39.67648 19.857794 -10.111504 -34.79892 -23.423393 -2.6096098 -22.09369 7.3338327 0.9996456 23.883024 2.6639252 -16.48292 6.368198 0.5634563 -0.24586627 17.954956 36.2672 -2.2128088 -8.30946 19.047928 -5.008981 -0.52358794 -23.286806 11.623918 18.232925 -3.4776208 -5.82152 -1.2530798 -1.2405953 8.078029 -4.1880884 30.637665 16.245329 -13.927557 17.006357 -0.26343387 20.679474 14.338656 -5.9597435 23.769424 -6.2989564 -2.1342344 15.429419 -18.111921 -4.530554 25.794966 -14.001773 -6.7057447 7.1338043 9.844238 0.20199284 -15.756446 -8.145138 5.5827003 -22.185572 3.1451886 8.262295 -12.703351 -19.5938 28.830742 2.8453965 10.706201 -14.616176 -10.80997 -7.2775273 14.390501 9.887684 -8.239587 13.800635 -5.324978 20.851547 -7.3101406 4.633601 -2.9565217 -6.8838024 5.9811907 -1.658953 1.8653611 9.99402 10.243721 -8.2253275 -10.240248 12.56143 -15.657701 -21.903337 2.7124515 18.244802 14.572122 -9.06349 -11.897526 -2.5925827 15.949954 -19.306742 15.986465 9.994091 -4.7130294 27.83155 -18.678003 -4.681408 3.032876 20.401384 19.920391 15.778468 9.829219 -18.222498 -7.0084877 19.686686 -38.818222 29.515985 11.92838 -20.013155 19.377508 -0.21086897 5.84448 -27.3093 21.648354 38.091595 13.0662565 10.226591 -1.7847763 29.990953 27.08574 -18.964018 0.7553445 7.156235 9.10737 28.75238 -17.053358 -20.306496 24.198627 -19.793756 2.5641656 3.5363533 2.7896678 -20.045935 7.856016 7.384878 6.2298884 26.98585 18.141823 33.48197 -12.171543 -26.423283 5.09417 -15.593146 -3.7003043 -9.797905 -0.31930992 46.199326 12.4424925 -21.578848 -5.974255 14.419435 23.201866 8.178952 -0.9205837 -7.3339243 -1.3561583 11.422428 22.57184 -5.5448055 1.7985882 -20.568493 7.66266 -22.458986 -1.0100068 7.982709 -5.80798 -5.391779 -7.2962823 5.668116 -0.7530385 18.360611 12.766531 8.249019 -0.54734254 8.617435 9.335638 12.16188 -1.4418108 4.569677 6.7624636 5.7048373 3.8237038 13.633626 27.620214 11.28125 5.0751963 5.441892 0.03525743 4.6269217 17.743343 4.3774586 -4.5038934 -20.96115 -14.316564 -2.2391028 11.630486 -0.58621097 -1.601363 7.4993644 -3.3556786 4.291249 -9.116777 -6.812396 9.793096 -4.1751957 -25.292973 -15.669562 7.265705 10.760972 14.4068985 0.3458068 5.097169 9.174541 -3.8878245 -1.1438327 5.2467914 18.734419 -1.5379984 -20.907408 -22.8846 -11.557572 -0.93762195 -9.3502 1.9336882 1.9983021 0.22916308 -0.06372155 0.7956768 -8.089629 -11.446435 5.1573863 6.165158 -12.722345 7.16685 10.999411 23.405918 5.1569066 -23.190231 -3.7877421 4.5138984 -22.021807 -3.5541775 -4.618558 -0.9945623 -2.3807116 -11.872294 13.273476 4.595651 18.123049 -6.5068774 3.096932 -1.1746218 -3.9354122 16.034336 26.274614 15.935516 -5.163261 -4.3275776 4.655663 -0.5545065 -13.158922 -8.830683 1.0699986 0.8976218 9.689664 -17.174118 -21.949324 -5.673247 26.854095 9.940402 12.161388 -9.269507 38.88401 4.901786 -2.27322 -33.42569 -1.0977277 -9.9099245 12.410612 13.735944	3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]maslinic acid is a triterpenoid saponin that is maslinic acid attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a triterpenoid saponin and a pentacyclic triterpenoid. It derives from a maslinic acid.
6212	-0.2510128 1.0718492 -0.43551773 0.06369032 -0.8691828 -0.46676397 -1.8335749 -0.93248093 -1.1777533 -1.3251522 2.0453851 0.052066185 -0.06942192 -1.3162313 -1.0107936 0.8701702 -0.0060397685 -0.04761526 -2.6840012 1.3323542 -2.6730099 -0.79675984 0.15378883 -0.43093833 -1.2863531 0.6972613 -1.2069421 1.3731103 1.6776332 -0.5962892 -1.03918 -2.031587 1.9476773 2.3412688 0.6081991 1.2795002 1.2061943 -0.02428092 1.3663187 0.43923536 -1.36023 -3.0460088 0.41402963 -1.9169408 -0.67072344 -0.5170715 0.6348413 -2.4146266 -1.0704303 -0.41835326 0.8064154 0.539152 1.7986685 0.5533402 1.1487312 2.8777666 -1.2229191 -0.75518477 -1.2466458 -0.31631026 0.1061973 0.079792 1.6130415 2.1653492 -0.4796912 0.9121964 1.7106509 0.8633666 0.081428714 0.64901245 -0.13067855 2.9973822 0.517278 -0.9593735 -0.5809653 -0.007528171 2.0662487 0.37951073 1.6124576 1.671104 0.045831874 0.028475374 0.3643697 0.4793053 0.5680008 -2.5784147 0.5527777 1.3698301 2.695545 0.8249295 0.63610524 -0.9763068 -0.25302878 0.49997354 -1.8527448 2.3930428 -1.568269 0.57707834 -1.2866123 0.5216001 2.740098 0.4490678 -1.122003 -1.0686877 -0.07013604 -0.05243577 0.015153974 1.5567654 -1.2015558 1.577027 0.16304846 -2.075078 0.23306105 -0.55372477 -1.0608336 0.3411298 -0.4882926 0.70400894 -0.3331492 -0.67699045 -0.08522886 -1.8930684 -1.145315 -0.30226904 -0.5865972 -0.6525092 1.1425811 0.83265567 0.39920005 -0.20266342 1.3521968 -1.7767838 -2.2974467 2.8291671 1.5237306 0.80175465 0.640323 0.023344785 1.2466496 -1.8265843 1.3681518 0.42297038 0.67772484 0.07248312 0.5009916 -2.7271407 -1.2014464 2.2726688 0.21477465 -1.0446411 -0.53734964 -0.11288558 0.53913283 0.054074004 1.0505176 0.48810196 2.1318197 -0.34914392 -2.3290045 0.40519333 0.06079665 -0.53624034 -1.0055586 -0.33778492 -0.904039 -1.7529204 3.575571 0.638677 -1.904151 0.18103588 -1.7933816 0.12609994 0.9558107 -1.2841353 1.0586374 -2.3069131 0.7857276 -1.5305347 -0.99851835 -1.4013077 1.0934427 0.97986865 -0.88012743 -0.35985428 1.0002952 1.3211429 -2.0296772 1.1539154 0.6437608 0.7404131 1.9635316 1.518679 -0.13159914 -0.74006087 -0.32133427 -0.13375422 1.6737232 -1.7720947 -0.21571334 0.05421277 0.6492221 -0.37330115 1.2636621 0.32241678 0.58939284 -0.12407211 -0.4110412 -0.2815195 -0.24422291 -0.58396584 -1.6276596 0.50532013 1.4268245 -0.63224167 1.5934085 -0.30957586 -1.9011155 -0.92327654 -0.5447359 2.011487 2.208912 -1.4055145 0.012760505 0.096608445 -0.8438592 -0.3788157 -0.6471952 -3.032224 0.48709625 0.66243047 1.9142449 1.070511 0.9369198 0.86267394 1.7236189 0.5376548 1.0368878 0.8397131 -1.5240086 2.0521572 -0.33947292 -1.0283802 -0.24152888 1.9755021 -1.3223698 -1.1833605 1.1978115 0.65419704 -3.6061502 -1.3336946 0.37600744 0.7198381 1.067981 -0.036708996 -0.65886474 -1.296342 0.9854492 0.56590104 1.2945908 -0.026618198 0.4515999 1.6703088 1.0637261 0.21362552 -0.23322964 -1.7520323 0.45222902 -0.36183375 1.5829214 -0.23747464 0.0995985 -1.3532473 0.28438014 0.75447583 2.8477554 -1.5600884 -0.046263978 1.0182467 -2.1166337 -0.65259886 -1.68137 -0.8511025 -1.3431304 0.94447434 0.46287 1.3514552 -1.3872855 0.27148682 -0.7997967 -0.31426236 1.4799515 1.2286923 -0.315174 -2.9838183 1.9059558 0.5932168 0.37973928 2.2030888 0.38329536 -0.8440626	Chloroform is a one-carbon compound that is methane in which three of the hydrogens are replaced by chlorines. It has a role as an inhalation anaesthetic, a non-polar solvent, a carcinogenic agent, a central nervous system drug and a refrigerant. It is a one-carbon compound and a member of chloromethanes.
67537	-1.2817749 2.8772538 -2.2911057 -0.5289449 -2.2522118 -2.1261487 -0.7642698 2.1635022 -1.4459248 0.63654166 1.3167254 -1.9843498 1.1386635 0.94476396 2.0296412 -1.6858437 0.7914406 -0.47341383 -3.896662 2.9799352 -2.8709724 -1.3368778 -0.26476046 -3.4724865 -0.74207705 -0.91180784 -0.96736497 2.054445 -0.6362223 -4.0679297 -2.0097833 -1.1126345 1.8886456 2.577925 0.6564776 2.4034693 1.9689771 0.55973005 1.8717419 1.1839076 -2.392734 1.8401053 2.039223 -2.0989027 -2.4909222 -0.37392968 3.7049127 -1.4369538 -2.1752062 0.6607044 4.1811337 0.092063084 0.51946014 1.9967564 -0.17629269 -0.060458213 -1.8019791 -3.3100586 -1.5430238 0.115104675 -0.20243113 0.17131668 -0.41655332 1.5347139 -2.6449087 3.1504333 0.22184768 0.6896868 -0.41631085 1.1534637 0.15681416 2.7617095 -1.518402 -0.34396726 -1.1896564 -0.4415658 -2.693333 2.4579484 2.0125215 3.5222304 0.24153818 -2.1597848 1.3506299 1.4727752 -0.76249814 -1.4943362 -0.3658795 -1.6531 2.947145 -0.77966565 -0.3159388 -3.5150437 0.39906374 1.1164423 0.23702846 0.51033574 1.6180505 -2.015609 -4.1146784 -0.55013615 -0.9029256 -1.5699904 -2.2328339 -1.2501755 1.982205 -0.35766345 0.1319262 -1.8022606 -0.28755477 1.0092511 -0.018625818 -1.1869903 -1.9754392 -0.993186 0.8864721 -0.1839138 1.8571423 0.75914913 1.012822 2.6522555 -1.1560125 -0.6646623 -2.665997 -0.83995706 1.9754655 -2.18095 1.9860744 2.94098 0.35411572 -0.31779072 3.4880173 -0.04081869 -4.4817986 1.0783794 2.6093204 1.1457012 -0.57269794 -2.9908226 1.6854423 2.253253 -0.05641385 1.0518911 -0.6983144 1.9673508 5.4441986 -3.3556318 -2.1859539 1.608699 -1.5410358 0.8604159 4.1035686 -3.0920837 -4.7100854 1.0693363 -0.5958617 0.5398575 2.4754481 -0.03338729 -0.17470264 -3.779079 -0.6221389 -0.7738664 -1.7435495 0.7844155 1.5099913 -3.6808245 5.892859 2.1850994 -3.0694945 -0.666901 -0.42546102 -1.521879 3.0867276 0.18088947 2.2791104 -1.2029741 2.5849874 0.41866228 -1.996404 -0.49918294 3.6885316 -0.75830567 -3.0037615 -0.0021348894 0.84932584 1.2586151 -4.4316583 1.5802168 -0.8589554 0.20282958 3.6003232 0.09674704 0.7436222 -1.3667324 -1.610081 -0.9273507 2.6856768 0.30094132 0.2728101 -0.67246926 -0.6181467 -3.6262498 1.045842 2.5707324 -0.064887136 0.14359373 1.3541731 -2.233016 2.507001 2.621205 -0.22471839 3.7349362 1.3142232 0.46591693 4.867626 0.109024316 -2.959975 1.5115448 1.5510726 0.034025848 1.8896946 -3.162171 -2.955534 -0.5472418 -4.826342 0.5979766 1.4258766 -0.33521733 0.05556333 -0.84082687 1.67766 5.520829 0.47952902 -0.43432206 -0.5655588 -0.06319493 -1.8071936 0.8905485 0.4952149 -0.12728003 -0.17833905 -3.4246218 -2.465202 1.451126 -1.8435347 -3.0838513 2.4695349 -0.067511566 -4.017661 0.09620501 2.0083694 1.8067738 2.9865062 0.046206117 -1.3387595 0.87830794 1.7376665 -2.003976 0.46283293 -3.232635 -1.362401 -0.78594244 -3.549755 1.1565012 -2.7499666 -1.9030313 -0.22587515 -0.39780205 1.3687258 0.9120406 0.16094305 0.54426193 1.197759 4.2207484 3.9972718 -2.9525902 1.2932973 2.6616724 -0.2901784 -1.5066674 -2.463439 -2.8564863 -1.633384 2.8649807 2.4306421 -2.0715494 0.8486585 0.34533453 1.2845191 0.27155703 1.9952496 -0.7084323 2.581229 -1.6374217 1.6913304 -1.3422241 1.5451328 -0.011662282 0.27075458 1.9096009	Ortho-iodosylbenzoic acid is a benzoic acid compound having an iodosyl substituent at the ortho-position. It has a role as an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor. It is a member of benzoic acids and an organoiodine compound. It is a tautomer of a 1-hydroxy-3-oxobenziodoxole.
72551482	12.687534 29.241943 8.382109 -15.863357 5.660392 -30.33983 -11.903684 17.635784 -9.09663 22.608414 33.451927 -22.887285 3.1389444 8.295898 7.710287 -14.754325 9.284177 8.776763 -45.016335 14.085845 -22.971666 -19.334614 -16.02752 -29.557028 -23.482353 16.354504 6.5192924 31.740906 -14.789988 -21.635014 0.08446056 -10.641361 -4.1769524 20.30686 36.55362 18.379911 1.7952325 33.204636 -2.089697 13.390797 -11.231939 -15.667878 -7.117367 -9.3533325 -28.898203 4.4842486 6.818199 2.680961 -7.8755026 14.592793 34.055202 7.8228097 23.802309 17.700954 22.642782 -15.221182 1.6108062 -0.27753377 -8.119465 -17.656818 5.90206 -26.564743 7.9645004 30.256506 4.099233 0.4619623 9.793516 0.7023305 10.760599 -11.959901 5.414721 2.8536847 -23.592295 11.426769 -3.6250198 7.910009 -20.615889 18.915909 11.836325 8.9333315 -15.362902 -9.22758 2.917072 22.21055 6.378648 -4.038451 12.337269 8.1368685 31.49997 -20.008776 -0.40931052 4.7882175 17.722279 -2.2932928 -10.536178 -1.0828346 12.804201 -0.40183324 8.86537 11.683353 16.583921 11.901582 -17.880114 -2.931219 -14.711479 5.461157 0.19198321 1.2064735 14.773917 32.52736 -25.277203 -1.1506772 -27.152605 -8.733926 14.812489 2.8110852 -13.691579 10.777714 23.759653 25.594933 39.43637 -1.1086016 -22.0091 0.6850991 24.274216 -48.96979 40.307858 35.21141 -8.723801 34.235455 27.754776 -12.630059 -22.446468 21.477186 34.73813 -5.631312 14.0537 0.1798805 41.431458 18.197163 -6.4015684 -6.342863 8.497218 22.589859 39.28456 -42.967293 -9.4042425 40.517094 -32.598812 1.0007404 14.494359 -1.5179132 -35.05695 4.9297495 -10.55723 8.186223 18.021696 32.872635 41.727585 -13.497389 -26.501808 10.641786 -22.5374 -18.510727 23.537336 -8.633116 28.983282 26.047546 -21.881077 7.9283323 7.146687 22.699541 9.450344 -2.7994034 1.0434859 -3.7820506 39.969753 13.4053 -11.222259 -16.003283 1.8207704 4.0161247 -12.804393 -3.7888474 22.068363 4.1423216 -8.276337 -4.9532776 11.835527 11.269697 16.301956 28.64053 1.3744539 -4.6006527 -4.0869403 12.509174 9.633422 3.2676232 6.068962 2.4865353 -10.449122 -8.5785675 14.355746 16.383656 9.278011 -5.8158627 3.7327194 -10.006413 16.702034 9.110488 -3.3481205 5.884501 11.34032 -10.378232 2.54957 5.343302 -3.731086 -2.0926092 21.764572 -7.7946806 -8.442943 5.560546 -16.465715 11.54254 -41.420353 -3.3697064 -15.935806 -3.435572 -7.032398 7.880743 4.734291 15.645253 -7.7208657 -14.554686 6.381061 1.7254186 33.677723 -8.016535 -12.959476 -11.520598 3.972471 -3.5036469 2.54484 -11.406412 13.912917 7.6635046 0.30474973 -6.433405 -9.523821 17.378674 26.045994 9.889783 4.34859 3.503977 2.905065 0.0384748 18.244991 -24.020489 -18.479376 -11.820117 5.40824 -14.807136 -7.0949564 -10.142676 11.628286 -1.6859106 14.157979 -3.8832886 22.83515 -9.7243395 -8.176079 2.347256 12.183953 2.3683453 19.009504 24.133364 -2.7096286 -12.212172 13.619389 -4.3848863 -7.469144 0.44469878 -14.540521 3.1306944 24.757603 3.619167 1.7725354 -13.459763 16.88146 5.8747783 22.606358 3.7047117 21.502914 -7.762907 10.545114 -20.024721 1.7264193 10.163212 7.1605806 10.718936	(3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA.
94312	-0.2662231 5.567257 -0.96297526 0.46494508 -1.2263616 -6.9487443 -1.9012148 0.8364804 4.6003447 0.9236644 0.3837976 -4.865789 -3.2360864 6.982927 -0.4675653 -0.62865293 4.1935234 -0.7214974 -9.770533 4.4388733 -3.210882 -4.3408475 -5.938493 -2.546457 -3.67728 -0.46831954 -0.40450397 3.6334856 -0.9912208 -2.9729269 0.43893316 -0.9560145 2.700557 4.9041505 7.2791095 0.6052866 -1.5395668 2.115292 -0.46507138 -0.23804134 -3.9960427 0.7492121 0.20755747 -0.19289038 -2.4818022 -0.112852246 0.70189214 2.3195953 -0.7597112 5.02273 3.9455194 -1.4035165 2.7377865 0.93827605 2.2139354 -0.20847824 -1.4317586 0.5615021 -2.0739307 -1.1908959 1.6773909 -1.8994768 -0.36124688 2.178574 -2.661187 0.1987665 2.0064557 4.330777 -0.97889996 -2.439099 0.3245576 2.4215999 -1.8711878 -0.27414158 1.517869 -3.9344184 -4.563875 6.6885166 2.1935842 3.7235432 -2.3874974 -5.573714 -0.7906043 4.226996 1.7987292 -1.8925855 4.5750437 0.90608 6.1994915 -4.7712946 -0.6613895 -0.7379783 -0.88790005 0.9093418 -3.0140018 1.4425274 1.6441456 1.0883465 -1.4767634 -0.8548836 0.8561136 -1.9931557 -7.309716 -0.39879566 5.6800246 0.97299284 0.871867 -0.36873823 -0.9472245 3.9875262 -3.2691042 -0.2354641 1.1509355 -1.4265096 7.8490973 -3.5981827 -2.084104 -0.35517237 5.8688416 4.363434 3.3283343 -0.08683964 -8.257454 -1.7038925 4.451725 -8.163494 8.856013 4.1265345 -1.8884252 5.9201484 1.6183933 0.6928983 -6.316823 5.8561816 11.081909 1.8104444 4.881937 0.7718501 5.8352466 7.2568913 -2.2625778 -1.2135348 2.581337 3.8033 8.904146 -0.20055775 -4.8967433 8.428396 -4.5637455 0.22080195 3.9868863 0.90123177 -8.346154 0.070148006 -0.6342957 0.23629007 8.311179 3.754912 6.6734533 -2.9711614 -5.803197 0.79056215 -8.3027115 -1.3781499 1.4316534 -3.8104892 12.623498 2.9694498 -4.1971 -2.4681237 0.60237896 3.181403 4.5210643 -2.9441805 -0.89906853 -0.41273144 3.6676807 5.475569 -0.479411 3.1647508 -2.677439 0.2629367 -4.7000084 -1.1573324 2.395091 -3.8654277 1.4977444 -0.8273436 1.2583731 -0.6954177 5.63535 2.5659955 2.6132696 0.8461462 -2.3254106 4.1292553 1.9213028 -0.7335458 -0.25697935 1.1373755 1.0819545 -2.7335107 2.5175507 5.9714775 3.0203414 2.319925 0.98748064 -3.1752055 0.67761 3.822169 3.119632 0.25023237 -1.5328119 0.06397604 0.6346102 2.2042947 0.5510321 -0.6061296 -0.4536178 -1.9630553 1.411116 -5.382628 -1.3935003 0.894722 -3.5197492 -5.531234 -2.3208315 -2.5543442 0.82800823 -1.2532085 -0.35039097 0.35353595 2.8414996 1.1216023 -1.1197082 -0.1632717 4.5854383 0.5826856 -1.9990582 -3.140112 -1.9059503 -5.382839 -4.065726 0.26719126 1.8686488 -0.738708 2.2124882 -0.38777807 -1.3103874 -0.82512474 5.616523 3.2985182 -1.4477242 1.2879096 0.85381925 4.384233 1.6626973 -6.9430976 -2.5890636 -0.9543358 -3.369933 -3.0432134 -1.8442166 1.5577426 -2.6568034 -2.7401354 2.0729818 1.2988079 3.8311427 1.0087063 1.2468493 0.20902592 -0.39609465 2.320124 6.842072 3.9666417 0.87850714 -2.506136 -0.3941086 -0.6182628 -3.5362236 -3.0348396 -2.1112266 0.61049604 5.1360316 -5.146979 -4.2082086 -1.1113433 5.5808005 1.35616 0.46821028 -2.24412 9.849829 -1.2675139 2.2052078 -6.605542 0.6717365 -2.4060013 1.3555155 3.0075738	Dihydrouridine is the uridine derivative obtained by formal hydrogenation of the endocyclic double bond in the uracil ring. It has a role as a biomarker.
27866	1.623759 1.1626468 -1.2501876 -1.2818681 -2.9685104 -1.1539282 -3.4785738 -0.3802234 0.3172312 3.3247588 2.153086 -0.10039168 -0.6255048 4.007649 0.9390514 0.4994538 3.6403008 -0.7674156 -4.4422355 0.7541472 -1.0941972 -2.5576324 -3.4930954 -1.7020401 -3.63586 -1.3470148 0.14648932 6.9854536 0.25474653 -1.3713646 1.6375775 0.4876375 0.42997134 1.949315 5.906372 -0.6587581 0.06862232 1.8849999 -1.1161551 -2.5753565 -0.736601 1.6461954 2.562469 -1.0335791 -0.5876534 -1.8388327 1.0588559 -0.8143153 0.59566855 3.0644965 2.8152277 -3.3776128 2.9490435 0.49145848 1.680139 1.4362949 -1.3571672 1.0900209 -1.9477539 -1.5135003 2.3328874 -1.658761 0.0957836 5.644781 -1.7193699 -0.18803868 1.5013304 0.5106666 2.851366 -2.2380438 -0.6835313 2.2798712 -3.9271374 0.31357497 0.43761662 -1.2371746 -3.2667973 4.283011 2.01152 -0.5563852 -3.7127392 -0.34399915 0.047465146 2.8198295 1.350874 -3.440802 1.3534477 -3.3149352 4.759167 -2.1664746 -0.24612558 -0.52381647 0.6257503 0.4369745 -2.6768188 0.7948972 -0.042559654 -0.5559562 0.8856713 -2.3845403 2.635467 -3.287423 -2.9927826 -1.3410252 2.905287 2.4961698 -2.0199032 -2.0419936 -0.8360867 3.1467378 -1.8881679 0.22779268 -0.34997895 -1.2648559 2.9304614 -3.9905932 -1.0090944 1.9570317 3.0538912 2.7750332 0.7831725 1.3511534 1.3978603 0.5227519 2.1556215 -5.9965773 5.3318295 2.2711797 -2.4373374 2.9838595 0.48663098 0.6601292 -5.9628663 4.0450807 3.7831304 0.2761824 1.6977127 1.5365951 4.250938 4.261518 -0.7995305 -0.41053897 -0.71318614 2.586155 1.0840975 -3.9492404 -2.1244707 4.0395336 -4.205098 0.073005915 -2.302728 0.046941727 -3.0528386 2.012199 1.7327862 -1.4628257 2.1648169 2.852702 4.2144213 -2.5138805 -5.311749 -0.06625204 -1.7462518 -2.7520385 -2.4164388 -0.7252036 3.4966238 4.055359 -3.5253522 -0.4963343 0.76134056 3.9535127 0.2657823 0.60352033 -2.0994701 -1.6388971 1.2819626 4.002103 -0.4938265 0.12573014 -0.9774183 0.83437717 -3.13232 0.52343583 1.3893719 -0.314642 -1.1169277 -1.0186633 0.368222 0.0563806 2.0962079 2.3023188 1.7250677 -0.7325413 1.7183499 1.0109704 2.2611074 -0.63134575 1.2654502 3.1450138 1.6036232 1.9063329 1.0745267 3.4666886 1.2216288 0.9932247 1.043149 -1.4591283 -0.2292571 1.0690897 -0.34702492 -0.99451846 -1.102065 -2.7759724 0.94826114 1.717672 2.548934 -1.9560473 -1.5515887 -0.017446548 1.4886175 -0.45786616 -1.3963389 0.17145836 -0.7447586 -0.008095138 -2.0333352 0.31235856 -0.39401466 1.25112 -0.2907076 -0.82342625 1.3626454 0.037404537 0.90435517 1.0602522 -0.07302706 0.32841295 -3.0548615 -2.806167 -0.62904996 -0.34769157 -1.363172 0.26789424 -1.1689534 0.5594945 0.32749423 0.886177 -2.460552 -1.5903022 1.271669 0.16335064 0.99666893 1.4822236 0.43263537 0.94042635 1.9931787 -2.8780534 -0.83518565 -0.32431155 -2.859163 -0.2083998 -2.5814385 -0.6051231 -3.025511 -0.0002670437 -0.2495183 0.15790644 2.0699103 1.222958 -1.4372373 -2.2345724 0.21905576 0.90415514 2.5214953 -0.7090785 -0.23068093 -0.3763994 -1.4755945 -0.16048938 -5.0940733 1.0568714 -1.0719899 1.3365641 -0.3862394 -3.5337782 -3.661607 -1.6463369 3.4715219 2.3177865 1.18847 -1.1307199 4.556587 -0.720406 -0.9903379 -5.114727 0.050046176 -0.29031304 -0.6079515 1.7978895	Rose oxide is a member of the class of oxanes that is tetrahydro-2H-pyran which is substituted at positions 2 and 4 by an isoprop-1-enyl group and a methyl group, respectively. Organic compound of the pyran class and the monoterpene class and a fragrance found in roses and rose oil. All four possible stereoisomers are known; the 2S,4R and 2S,4S diastereoisomers [also known as the (-)-cis- and (-)-trans-isomers, respectively] are the main constituents in several essential oils and are used as a food flavouring and in perfumes and cosmetics. It has a role as a plant metabolite. It is a monoterpenoid, a member of oxanes and an olefinic compound.
21603496	6.86339 4.882096 0.38189334 -6.3121586 -7.1725783 -4.3560753 -4.092736 -1.7883492 2.0098479 10.066812 10.264011 -9.773378 -1.9238921 12.364046 3.2246025 -0.9291648 13.627623 -3.6359668 -11.5958395 2.8902016 -4.9668455 -12.144911 -9.803429 -1.4444194 -11.368662 2.6383364 0.3778128 20.181934 -1.7973757 -7.2835064 2.932712 2.8810956 -2.5561032 6.442146 14.857245 -0.14773843 -2.6907132 6.336258 -5.9587626 -0.1170563 -5.0213013 1.220935 14.015896 -4.986703 -5.208164 -1.0344402 1.1618352 0.6750607 -2.6369011 5.6609483 7.0824957 -6.5781097 4.9404497 1.7862233 3.0226784 9.552172 -0.70781684 9.950948 -1.474355 -4.2039022 9.540193 -11.34096 -1.124461 17.891562 -4.708627 -2.594608 3.8817122 2.2663538 4.585633 -5.3898525 -6.5845647 1.5176528 -11.245907 -1.2804239 4.7417145 -4.13396 -0.60856265 13.671354 4.4119234 3.240578 -5.1823926 -1.3826278 -2.2677958 10.405262 3.5830667 -7.1434264 5.6286077 -5.959454 14.933394 -3.7247758 5.8777094 -2.6334221 -3.4191742 1.4559246 -1.794268 6.7900896 0.03679484 5.005552 -5.6201696 -2.1828375 3.4957569 -9.076654 -8.961698 1.8104852 5.013304 8.16604 -8.346628 -8.610249 -3.6262703 11.731953 -9.961597 6.3368444 2.6143034 -1.8349447 8.4676695 -7.1704845 -2.2682552 -1.1329368 7.700979 12.632336 4.9801455 6.0272093 -3.0135856 -0.4960295 9.216974 -15.915515 11.419211 6.486484 -4.7041802 10.372152 2.3965752 0.62029725 -13.063395 3.322285 11.391961 2.940273 5.042433 4.532941 16.509054 7.9633346 -10.0365925 0.5051181 2.689263 6.4837193 2.143305 -12.800173 -9.309414 6.5484486 -7.2659607 -0.6109948 -8.265816 -2.3589725 -9.787705 6.372425 7.864668 -1.5091143 5.3493924 8.2724495 12.747873 -4.442941 -7.4446187 2.6231463 -7.0116177 -7.3203 -13.931646 0.39072734 11.227914 3.4775894 -7.12346 -3.2935185 2.0531225 10.04491 -0.8336028 1.2430413 -5.84893 -4.697434 1.606497 10.9057865 -6.3628006 -1.6437128 -6.1613913 6.269265 -9.386596 0.8976074 8.165344 2.582158 -4.07962 1.5500417 4.028407 3.2562618 8.352995 9.230198 6.052526 -8.613853 6.153363 2.4146843 10.427022 -0.4167962 3.6898737 5.306545 4.156622 5.0136356 7.332881 11.240396 5.069786 3.6253083 7.8725 -1.6850504 3.5451155 6.802527 -0.5647395 -2.5341763 -8.8843355 -11.521959 3.0977979 1.8345622 1.7292585 -3.5950418 3.530744 3.5768154 5.7248297 -4.161057 -6.210867 0.80672026 -1.3745996 -9.076999 -6.0376725 3.880075 0.6233723 9.909667 -1.4690974 -0.45775443 3.0001616 -3.7435424 3.7890685 2.9976523 4.397768 -0.8052009 -4.5595345 -12.469167 -6.4522324 1.4224739 -5.4696116 1.9117599 -7.0578604 0.02530609 -3.2496448 5.9042797 -5.678125 -3.7192285 2.9247727 0.691681 -2.8045638 3.8277557 0.93184173 8.981758 5.3551035 -4.380548 0.9119791 1.4620583 -9.732537 -0.2810086 -6.470968 1.8737818 -2.4267087 -3.5027993 3.2418022 -0.45550105 7.0217595 -4.614753 -1.3489313 -3.6606703 -5.330058 11.237476 9.126432 1.4451162 -3.2555864 2.9140341 -1.9419461 -6.736491 -13.947014 -1.1639307 -2.5139322 -0.3648172 1.721404 -7.658523 -14.30512 -0.51542985 13.123409 6.677062 7.9279776 -1.6533234 17.3806 3.3596478 -6.4409227 -16.976357 0.90119636 -2.9092934 4.4614635 6.9628973	9beta-9,19-cyclolanost-24-ene-3beta,28-diol is a pentacyclic triterpenod that is 9beta,19-cyclolanost-24-ene which is substituted by hydroxy groups at the 3beta and 28 positions. It is a pentacyclic triterpenoid, a member of phytosterols and a 3beta-hydroxy-4alpha-hydroxymethyl-4beta-methylsteroid. It derives from a hydride of a lanostane.
70697897	-2.3635597 14.891157 -7.7434087 -7.0808043 -8.381688 -26.546227 -10.825674 3.906693 14.652984 7.441595 20.359896 -18.200659 -2.7894201 30.491776 16.262224 -0.44792587 27.62537 0.93546873 -45.5632 14.206882 -4.7864885 -33.791607 -14.393503 -7.158979 -7.155105 -2.432568 0.9648851 28.608158 -1.8754486 -10.250322 4.975463 -11.202267 12.231518 19.522491 18.494904 5.4268193 -0.30381864 12.931983 -0.6516991 -10.68688 -13.05424 7.12816 5.659956 -20.387484 5.29119 -11.560955 16.236172 -9.069574 1.5609757 24.15611 19.885601 -6.8957644 13.06122 9.772067 2.8903954 19.520676 -25.293636 3.110294 -5.735582 -3.2109132 4.091532 -15.094405 -11.064093 21.605442 -7.5975146 -6.966866 14.778592 16.335846 -3.2647452 9.22111 3.1770837 -6.690228 -6.8033695 4.717695 3.9323716 -12.19852 -22.442364 36.557213 22.11249 24.858652 -6.1197834 -13.351542 1.0774037 9.205148 1.6670947 -13.001122 2.8267832 -9.921366 31.567667 -13.407471 0.4644263 -9.436536 -8.804837 0.13773243 -6.072601 6.5305862 9.403425 4.540074 -13.571302 -4.29418 9.3127 -25.190857 -32.77095 -4.1912823 25.99723 8.497683 -3.7028558 -11.033095 -0.7993013 -3.477024 -12.237664 2.096837 5.415579 -2.2062712 32.874435 -11.700676 -6.9915857 -8.15957 15.908645 22.316803 10.206334 4.7402196 -22.801384 -9.6682415 24.910086 -28.647654 23.715504 14.104233 -18.951113 15.1089325 -1.3825035 6.027027 -31.602238 6.4029818 45.574345 18.226255 3.4987717 -5.5216928 21.15568 28.3179 -8.1331005 -7.669627 -5.6731453 12.569146 21.205593 -19.023788 -15.679812 9.729153 -22.780954 -3.6247292 18.842628 -2.9792633 -43.24899 11.132702 -5.3515196 10.682543 27.960161 8.675179 0.9297363 -20.417141 -16.94477 3.3307073 -8.469416 -9.834645 11.498814 -10.533077 52.459656 17.18439 -18.998646 -20.15804 -1.0109315 12.407792 21.417149 -9.192847 -7.520442 1.0133011 14.10381 11.1902075 -6.8751554 17.475954 -7.483344 -5.4966125 -38.14011 -9.599471 9.36015 -7.372655 -13.1810875 8.229787 5.219146 2.1724896 14.56881 6.103008 3.235165 3.7706993 -12.040374 2.574056 20.710104 -8.938601 3.2295759 1.8284012 4.6160398 -17.784307 9.636309 23.993755 6.5362196 -2.9733515 3.0114017 -9.074839 14.858006 9.855937 2.1330848 7.9957633 -6.651536 -16.633066 5.032872 4.3176436 2.718096 6.470597 2.8616126 -4.7561493 6.7728214 -23.357136 -9.948634 6.457266 -15.129904 -14.01945 5.3031173 -6.3270254 8.784463 -7.0743346 15.912347 13.658662 12.204862 3.0170336 -8.476107 2.3701465 -1.7258693 2.618592 -9.876484 -19.438974 -3.4396465 -22.526482 -25.026978 3.1752796 10.5272045 -9.502776 3.6994574 -2.5680943 -8.051711 -6.098405 15.186683 17.97935 0.7357518 11.136701 -3.5528111 4.104778 7.9116144 -20.94139 1.6363887 -4.325659 -10.275375 -17.763832 -9.201609 7.5256977 -16.743658 -6.2608967 7.6049547 2.5601025 12.1211815 8.13044 11.704013 -8.721925 -2.679406 31.602001 29.21239 1.3123525 12.548773 13.648672 0.012753147 -3.073766 -33.945934 -16.371485 -12.851426 20.676325 20.252834 -23.610804 -13.040022 -4.3454165 28.02233 8.306525 5.7978597 -6.3207784 36.109116 -2.1130846 1.7013798 -29.626291 15.503461 -14.442729 12.1449995 16.975765	Macabarterin is a ellagitannin isolated from the stem bark of Macaranga barteri and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is an ellagitannin and a gallate ester.
11485656	-2.6010923 7.599423 -4.990982 -5.541286 4.2428646 -8.542562 -10.348509 4.9121294 -4.8722234 1.585646 5.909603 -7.427853 2.8663492 9.032408 4.722312 -3.3396351 4.889336 0.046633065 -12.180917 6.1447177 -7.2173142 -2.9994717 -0.32936373 -8.132645 1.2604412 -1.9723247 0.046144184 6.8900185 -3.2751923 -6.258326 -1.3490299 0.7074669 4.953799 5.986049 0.25999779 7.4420485 3.535681 3.2456067 1.3909253 -0.67166 -2.7438395 3.722118 1.9163796 -6.7100186 -2.3372896 -3.9118085 10.546385 -5.208586 -0.44513917 5.2941203 8.673928 1.0105565 4.501695 4.8040614 -3.2451196 -1.699658 -1.6324203 -6.3940625 -6.8342104 -2.1203127 0.24243906 2.2128289 -0.2800075 0.02532354 -4.071166 4.7153172 -0.7822168 2.0858305 -3.1636934 5.0109878 2.2645082 3.6486824 -3.7077482 -0.69531035 -4.61609 0.015677616 -5.8198524 6.7262278 11.09875 11.139566 2.5584538 -4.398468 0.74231565 2.2921882 -1.8495765 -1.7326144 1.104214 -2.4212863 9.933288 -4.280985 -5.811787 -9.068999 -1.9434464 2.3342614 2.3562279 2.4193282 1.9314232 -1.8146857 -9.654143 2.2658935 -2.922429 -6.476475 -7.37452 -2.714724 5.1947913 0.8978411 0.9059863 -6.627758 1.2681432 3.2050285 -6.5091496 -5.069952 -4.2699046 -3.648658 8.697686 -7.317853 5.6447215 3.0059116 1.9519063 9.271428 3.4599175 -4.4689984 -7.505699 -1.5044804 12.0325365 -6.6680818 10.000943 6.653329 -1.4623966 3.0342739 8.348191 1.3116616 -11.430117 4.5808506 11.004176 4.481872 -5.023933 -7.9345207 3.3649304 9.741802 -1.2133123 -3.418859 -0.3083326 5.483016 12.102354 -9.273565 -3.996975 3.431471 -10.987409 2.325684 11.935469 -6.2158966 -15.6449375 3.1555464 -2.4648135 -3.558719 6.155472 0.6891491 0.12952426 -11.685268 -0.92226046 -2.1140773 -7.5549273 -3.9946806 7.8985486 -6.5505652 13.05944 5.0815077 -3.2676668 -5.182341 -2.9095478 -3.3190289 9.920105 -2.7697902 6.700219 -5.6627293 4.9728484 -0.019402891 -5.121406 1.7953202 11.870192 -1.5211234 -4.0403337 -1.7643787 7.619732 0.21940391 -10.018962 4.1503158 -1.6569369 0.82073706 13.133371 -4.1011286 -1.426585 -3.8488598 -7.8396072 -4.3083205 3.124013 -2.3117883 -1.1567689 -2.43111 3.3311167 -13.348344 2.5515282 2.5916014 -1.1272928 4.042707 0.32539597 -3.3231986 10.330856 4.6250663 -3.4068434 13.684054 2.8456209 5.478506 9.117914 3.730149 -3.4159305 6.2700586 -3.813053 -3.664981 3.7972949 -13.30543 -11.76965 -4.370425 -9.368506 1.013662 10.348654 -6.520737 3.9826386 -5.069553 0.56633836 13.921348 2.3880234 -5.5032644 -3.7124293 2.0620165 -1.7223141 1.3736972 3.8546643 -0.8368278 2.7066374 -7.4631376 -5.96458 1.3683196 -1.3606633 -4.7493863 7.1895294 0.2268858 -5.3386593 3.6210306 3.2051663 8.225729 7.8503366 -1.7017206 -7.8088317 0.9236537 6.51103 -6.836946 3.1857877 -10.073213 -2.0237522 -3.1513462 -7.470912 6.7631054 -10.863153 -0.38014048 -1.4500232 3.0677934 0.69433033 5.1152897 4.053806 -0.33364883 2.707901 10.607157 14.465752 -9.051298 5.547466 6.764547 1.5989797 -0.027736196 -10.682784 -9.921302 -5.2994914 10.684524 4.2369404 -5.454145 4.1308374 -1.9253793 6.0376925 -3.566176 3.3444443 0.19583598 9.876971 -4.232241 1.8679557 -7.808919 2.5287824 3.4384725 -0.021646217 4.8293166	Linifanib is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 2-fluoro-5-methylphenyl group, while the other is substituted by a p-(3-amino-1H-indazol-4-yl)phenyl group. It is a potent, selective inhibitor of vascular endothelial growth factor and platelet-derived growth factor receptor tyrosine kinases. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis inhibitor. It is an aromatic amine, a member of indazoles and a member of phenylureas.
122198212	7.524178 13.923324 6.1571302 -13.142664 3.1412349 -11.432871 -8.06365 10.445447 -10.833111 10.090569 18.5363 -13.272005 5.119372 -4.046465 -1.4266502 -8.970689 1.3193372 13.02695 -20.133537 0.72150654 -9.554828 -5.5928335 -0.70980704 -22.199444 -8.481504 12.74625 0.8142469 19.50118 -12.582079 -11.906225 0.8552134 -11.394211 -5.5653677 10.330003 19.55138 11.641345 -5.9495544 25.812498 -2.6391659 11.388065 -3.6049464 -18.013416 -3.67932 -7.9195614 -19.937748 2.059334 -1.3077321 6.068624 -3.98973 10.593131 18.900837 7.4382486 13.964423 11.080084 10.276624 -15.347604 1.1701314 -2.752549 -2.4357705 -7.431948 -1.5590153 -20.342373 1.7908219 24.76097 9.612026 2.6144881 1.690936 -4.269624 11.782393 -7.585925 1.8487577 -1.4587276 -11.156666 9.781579 -4.5269303 4.0529637 -7.167542 14.3454485 4.953639 5.6005306 -11.903387 -2.925696 1.6226836 14.474942 3.2906618 -0.8274436 7.3953314 7.57302 24.41292 -13.17115 4.7064753 10.840414 13.339639 -3.9761887 -4.0549536 -2.243671 6.137089 -1.4627197 11.28755 11.590858 11.563574 9.089586 -10.599774 -2.5159683 -18.977497 8.459706 4.1604304 -1.757824 8.337715 19.183113 -10.391232 5.6872945 -18.940971 -3.3049262 3.9563878 3.498605 -8.508135 7.2049856 13.70552 16.393436 26.75488 4.1210704 -10.212538 -1.0109069 12.406975 -34.972008 19.16884 24.922705 0.6181969 18.239798 22.39273 -13.495449 -9.334573 9.880728 16.698418 -4.8052673 9.731858 5.0306664 26.912714 4.540443 -10.602877 0.70004994 1.1564147 9.783736 22.466255 -30.621971 -6.4330683 24.667318 -18.003174 2.2108057 5.6717944 1.7713714 -17.267284 2.7407682 -8.189009 7.769568 10.479538 22.403898 30.997448 -4.0571294 -22.442146 6.5654683 -11.34961 -13.637874 17.535217 -0.4295655 11.526976 19.166235 -13.406246 15.325815 9.78149 18.304363 -2.3104854 2.2209024 -4.1130357 -1.5935824 28.590899 9.240288 -18.391272 -21.703651 2.0690925 4.80012 -9.207076 1.1979154 13.578819 7.509103 -3.9249718 0.73895836 10.564958 15.644362 4.564899 27.84321 -2.7448564 -1.6861979 -1.428489 4.2805834 6.0624237 12.084621 8.714839 4.8789964 -14.162236 -1.0625783 7.6781616 7.558328 5.984597 -11.205699 1.5905554 -1.4428262 2.4342468 3.4538243 -10.393702 -1.4595731 10.422868 -18.597883 -0.02253586 -2.7770422 -8.16745 -5.7740283 20.173407 -6.1750407 -7.806094 14.406681 -12.211346 9.612631 -35.229053 4.616636 -12.632356 -0.9528656 -11.936333 12.352702 4.2728963 6.4628344 -8.704213 -11.539929 4.421502 1.4486028 25.661425 -2.4988327 -11.367211 -1.8370589 -0.33972657 -3.00449 6.4647655 -7.353267 6.240676 6.10069 1.248382 -2.1533937 -7.114003 19.0136 13.467243 -0.6243884 -1.0118331 1.6227787 5.6229997 -6.2752852 13.383983 -16.095093 -13.197469 -8.677107 7.140315 -10.268375 -1.4585538 -10.211707 13.460135 -0.46048376 3.46766 -10.027848 16.022303 -7.056374 -10.609343 -4.3927097 4.7296224 2.3281243 4.137298 25.103867 -5.7729473 -9.92175 14.580033 -6.700895 -7.800093 0.055862308 -10.435419 -2.8486404 18.253183 9.5193 4.194566 -8.0400505 12.846499 10.702443 15.988887 4.92262 12.42345 -3.1505988 10.693096 -11.287748 5.925584 0.70065606 6.3168416 9.676685	1-hexadecanoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 36:3 zwitterion in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (8Z,11Z,14Z)-icosatrienoyl respectively. It is a tautomer of a 1-hexadecanoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine.
21778201	0.9198533 19.59724 -8.175678 -29.11493 -7.3263087 -36.060062 -14.949161 9.909111 -29.400202 15.6261635 22.113104 -37.24694 2.5016644 -2.7147002 -0.96198267 -16.701023 4.8232164 -6.703317 -35.598698 19.825554 -31.652388 -13.236523 -14.860566 -29.023876 -13.220604 6.242779 9.723696 31.115734 -9.392623 -34.51562 4.5847507 -10.750753 -12.432202 29.14725 22.091936 9.608333 -7.3417215 19.95018 1.4302006 25.773495 -15.085941 -1.8107724 -0.96223134 -7.5967703 -30.891441 -5.8364 6.2520375 -3.7460458 -7.290787 22.82618 26.07476 3.2289681 7.367774 12.726648 13.9186 0.7019306 13.481938 -2.6271691 -15.03482 -9.24724 -5.9867597 -16.206017 19.900888 29.483871 -23.670904 19.671322 16.468868 6.6696568 0.2845585 4.689176 -3.6176665 22.507917 -35.918304 -0.11909278 -14.543485 -6.8404536 -15.775651 6.871762 14.9295025 36.26646 -24.269115 -9.907721 -15.293112 29.715374 20.402372 -19.876875 8.981651 10.1757965 33.073746 -1.6207713 -5.2634106 -1.0236442 -13.765636 15.706024 -10.273101 15.161111 -6.2111354 -1.5017436 -12.519796 2.9971483 5.568325 -8.108084 -17.977411 -12.84432 1.2659328 -6.6295123 -12.169763 -9.660552 -12.046973 23.80851 -22.78096 -18.947266 -31.225773 3.231655 12.906269 -11.976923 13.089605 27.76022 5.845321 25.611248 11.933727 -0.61685115 -14.052793 2.774512 19.039122 -37.518185 44.812244 40.958145 5.0639653 9.60244 49.314655 -2.7503011 -39.201603 34.204178 20.235725 -4.372354 -6.481759 -4.667269 37.75621 -0.51170915 -15.792812 -9.613767 -0.050535142 17.288235 31.475584 -36.66457 -3.7983365 18.117981 -24.493706 1.9299295 8.469378 -11.943583 -28.783663 11.24156 -0.9345672 -14.423367 18.664558 8.642135 26.852451 -19.316513 -33.076553 0.5662368 -21.648773 -25.234386 2.3300676 -24.448967 50.297447 26.323454 -18.156235 0.22476946 -12.803977 19.280302 15.05094 15.172479 1.8015801 -23.588064 32.48688 34.865314 -47.68594 -43.310455 29.1038 -0.1549294 -21.36727 11.774993 23.790382 6.065757 -22.228735 18.56492 6.0952544 23.773737 37.985435 22.434643 10.191973 -19.448221 -10.195158 -6.5667453 16.543474 12.511889 6.8884034 3.1369963 -5.2546563 -20.199959 7.0071516 18.027618 -0.46934173 -4.5317245 20.851393 16.060495 15.082837 22.85698 5.7044168 4.504327 9.951487 -1.3776984 18.546078 15.460965 -21.527233 -0.42747524 5.824617 2.1971166 4.5479646 -7.0666356 -21.49573 1.714978 -38.536835 5.296769 -1.2229836 1.2121534 -25.670767 18.301462 6.021158 14.322153 -24.780602 -11.352006 17.681566 20.216522 9.518522 -4.730724 -2.812868 -0.7455022 4.583543 7.357951 -2.6338587 -3.186327 -6.9710193 -14.976662 1.0493191 2.3059819 -24.96239 6.8962173 29.606966 10.480247 2.914874 15.201921 -12.676705 6.9396515 23.800875 -13.482849 9.115728 -8.584819 5.2517776 -15.115299 -10.194601 0.9028777 0.8972582 8.735625 5.832015 11.120395 25.459558 2.5954487 -10.628852 -9.974984 9.096514 21.912899 36.219025 -20.39236 -5.621454 5.303967 -9.349925 -15.299894 -33.45892 -8.012762 -9.576369 16.245174 21.105253 -2.0901265 13.297684 -3.3050835 12.613124 -7.216994 33.89359 -3.1885438 23.10532 -21.745344 -8.447014 -34.733135 4.7850103 6.212938 15.061106 14.782403	Koshikamide A2 is a polypeptide isolated from a marine sponge Theonella sp. and has been found to inhibit the growth of P388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent.
10223	3.60293 3.9561806 -4.0885715 -1.904222 -3.4350674 -0.45149592 -4.863627 -0.72331494 -1.0760757 2.8957715 2.1065402 -3.9275868 1.1106815 11.764017 1.0688205 -0.22394884 4.213705 -1.8760995 -4.260427 4.5900464 -4.7761855 -3.3182054 -4.4424906 -2.0170271 -3.4539356 1.2769564 -0.09890044 9.608742 0.2135678 -2.4001458 1.7568461 -0.31617254 -1.0080388 3.6701488 6.646575 1.1461527 0.91464806 0.85920775 -3.2749074 0.39908877 -2.22954 0.3796164 5.6231284 -2.5635548 -0.27748057 -4.101053 3.6985478 -2.6092172 0.41511753 3.7466285 4.5528884 -2.2763798 1.4603249 0.7543802 1.12867 2.0551584 0.9564568 0.59031034 -0.9333269 0.69306433 0.36530593 -4.079116 -2.179263 3.9817195 -0.61983275 0.6745262 0.72024226 4.214397 0.13777235 -2.0866435 0.15470022 2.919991 -2.631577 -4.626788 1.5855211 -3.0016997 -2.1421592 7.204318 5.423168 4.5546823 -1.3903815 -0.22271934 1.2232878 4.535477 1.8157169 -3.6827197 2.1433444 -3.690584 10.835937 -5.374554 -0.37595904 -1.3567772 -1.3544539 0.29977396 -2.3159485 4.7221184 -1.1976136 2.7350602 -2.6730719 0.3787598 1.1879689 -8.666299 -4.7581835 0.028171327 3.4633985 0.11130912 -2.655625 -3.1462886 -2.3336635 1.6141392 -2.2547746 -0.07788673 -1.1346927 -1.3336718 3.608401 -3.3096433 0.7685642 0.1554425 3.2712288 4.0954223 1.0025678 1.7673769 -0.974782 -1.0215486 3.4561365 -6.900291 6.128651 2.227017 -0.99485135 4.338974 5.291395 1.6480367 -7.984422 0.57756793 5.3956995 2.348062 2.0936363 3.4114327 5.273847 5.501284 -3.6385124 -0.28501058 -3.6612744 2.6023612 0.43228298 -4.1195483 -2.3444555 2.277907 -2.8185036 -0.23524761 -3.0678878 -3.0169032 -7.377981 3.0795617 1.7878376 -4.0620885 2.630441 2.6149094 0.9034797 -3.5419903 -2.4174626 1.2164204 -3.8225436 -3.1874356 -3.3798642 -1.1306361 1.7548466 1.6575372 -0.12489924 -0.98704225 -1.892494 2.283215 1.0929629 1.8728288 -2.524048 -3.1527061 -1.3320582 5.1880407 -1.0177535 0.92291415 2.47989 3.3990963 -2.2401829 -0.75141925 1.7396704 -2.0853739 -2.5826788 2.9897127 -0.1967148 3.0533383 2.7506795 2.9129224 2.4546912 -3.2174795 -0.33818686 -1.3732421 1.3151755 -1.148716 1.5747603 2.5064762 2.5001504 -1.244639 2.3366752 3.258087 0.39724544 2.305674 1.6720972 -2.4780388 0.9405467 2.6466744 1.2746856 -0.4068406 -1.0234408 0.08349447 0.20046034 1.6210709 0.6011626 -1.0012796 -0.79696804 -0.64317137 1.8041027 -3.9163752 -2.6894138 0.8421941 -2.4109638 -2.8318892 0.694812 -0.69765145 -1.4540709 -0.12596932 2.075907 1.1373572 3.9481907 -2.9300065 3.3758755 0.05838269 0.8744614 0.7232585 1.6494529 -3.2302032 -4.225252 -1.8304136 -2.0230203 1.2320781 -2.0967543 -0.67972136 0.9800637 1.9117138 -1.2835625 -3.1788893 0.0059802085 2.337295 1.2772253 1.2166433 -0.47691047 1.727005 2.999771 -1.3320158 1.204421 0.40861475 -3.7861948 1.9950331 -4.033738 -0.100216046 -6.226328 -0.74729514 0.3730131 -1.1599969 0.40371194 2.5878422 -0.7622287 -1.7617159 -2.4341557 3.9308217 2.0487642 -4.5250444 1.7132066 1.2170651 -0.7018205 -3.9503355 -7.1305656 -1.1685283 -1.5339942 2.9796042 2.1191826 -4.824397 -4.852498 -0.10241938 3.2187192 2.2930264 -1.1864039 -0.29839674 5.9771004 -1.9843118 -2.7469287 -7.880883 0.89326864 -1.3330333 -3.1654584 3.5073128	Delta-cadinene is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (position 8a). It is a cadinene and a member of hexahydronaphthalenes.
24779275	5.931668 8.5112915 4.055073 -11.307094 8.620368 -8.495651 -4.1066527 10.032198 -8.416023 5.6717916 13.266687 -14.446692 2.1918182 -0.9555806 -2.292752 -8.663505 -4.6610847 9.476881 -19.765543 -0.109779276 -10.470239 -8.578325 -0.6220168 -20.652153 -7.867818 13.997684 -1.4825903 17.309942 -11.100181 -11.621731 0.9735799 -8.870725 -3.2765973 9.803698 13.345546 10.994211 -8.42361 28.468084 -3.7963824 10.807087 -6.9077168 -14.915151 -3.7836165 -6.613036 -19.762154 0.7326617 -0.24501929 2.851703 -0.1967089 8.259206 15.336092 3.6287398 11.76979 6.5229526 11.487042 -14.607704 2.816623 -3.599904 -2.366408 -7.896121 -2.5383637 -19.410954 4.530413 22.058048 10.445333 2.472056 -0.13195077 -5.0120344 8.488371 -4.338608 -1.5476459 -1.2755432 -9.403851 12.23553 -2.4899633 3.4625466 -6.2513113 10.719032 2.5536044 5.0904493 -11.143723 -2.912038 -0.24634828 9.9912815 2.1196997 -0.65829253 9.702353 7.7349663 23.802944 -9.175053 1.549226 10.783896 11.517075 -3.9319654 -2.3040054 0.09790146 7.534568 -1.5480063 12.423636 14.256332 11.233863 9.557479 -7.0021358 -1.0412517 -19.186682 7.725599 4.727815 -2.508293 7.6749487 20.712269 -11.655262 7.7856445 -17.095793 -2.1971772 7.0573573 4.5491447 -3.6180172 5.2144427 10.569563 15.200701 22.865997 4.889578 -16.07245 -0.47046754 7.3923187 -33.238274 18.191502 22.176092 3.7250767 14.6506 20.60174 -13.826571 -8.911799 9.663822 13.301047 -0.9343482 9.759947 5.620627 25.47049 0.912717 -12.806846 3.0218942 0.0028980076 7.5290313 22.985928 -26.540703 -6.0577173 23.333208 -16.062277 2.841501 8.415412 1.6511114 -15.094721 3.68196 -10.896431 9.332946 10.023092 21.405619 28.293146 -1.9215875 -16.526855 5.97027 -13.712868 -13.762228 16.34601 -0.1661358 10.681313 17.930172 -9.80176 14.723812 12.969757 19.243277 -1.5051644 1.7008743 -4.5492277 -2.523174 29.563576 8.616264 -19.756386 -23.765509 2.0714183 4.13994 -9.24905 -2.871999 12.864381 8.295105 -5.432931 3.2968683 8.172004 14.32622 7.214758 25.640026 -4.6579967 -1.9885596 -1.554122 0.5439533 0.50995374 12.3599 6.9512343 3.4448066 -15.332466 -3.0335515 6.1600485 6.5612445 6.780185 -9.928896 0.9709915 -0.101999156 1.0655475 4.26365 -9.902081 -4.0672774 6.770179 -15.32083 -3.4815478 0.8243204 -11.059321 1.3279686 18.850212 -5.3427687 -6.258194 10.105605 -9.915321 6.757553 -31.629887 0.031856164 -9.917663 -0.70177525 -8.583266 11.272518 3.2215023 6.791189 -10.124727 -10.674746 3.76715 1.468184 22.149158 -0.07677136 -9.462882 2.1799107 -0.12490295 -3.4588714 7.415818 -7.019571 8.137096 5.104714 4.5523868 -3.5216336 -4.8724346 12.55678 7.5998716 1.1416653 1.0125964 1.4798622 2.2610285 -3.328702 8.839954 -14.8758745 -11.361517 -8.419359 5.327132 -9.668192 -0.16674045 -10.368917 16.482716 -1.248138 0.60402495 -11.964439 12.940161 -6.3362675 -9.799732 -5.2603316 6.581331 2.530528 6.0397167 21.241297 -6.8073297 -12.157318 12.81896 -7.196846 -4.923884 -5.7629986 -8.789546 -4.0721397 15.884982 6.250473 5.801629 -3.9787118 9.467218 7.0347266 15.848177 6.5269794 11.70571 -3.1423104 10.807216 -14.861829 3.869003 3.7027638 7.755192 11.267062	1-tetradecyl-2-hexadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-30:0 in which the alkyl and acyl groups at position 1 and 2 are tetradecyl and hexadecanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-30:0. It derives from a hexadecanoic acid.
91850582	-3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050888 -18.814167 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.470147 2.0028827 -7.3593216 3.0551581 -2.3432438 4.1032004 11.104005 21.169403 0.19313955 -6.791571 12.531484 3.3900175 0.27957857 -14.058364 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604293 12.765242 1.8578577 18.888317 0.13692938 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356168 1.573558 6.682793 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320815 5.235711 0.20912445 -8.515176 -20.865133 13.982512 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194479 -0.50835365 -0.63993895 4.3442273 -1.9256669 -6.2689633 10.866376 4.1968827 -0.30989927 -4.5699625 11.990113 -0.7918538 -17.53771 -0.68950176 11.661287 5.105915 -1.4943488 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235925 -0.11029625 5.890707 -15.353362 20.516407 26.683117 5.5546026 6.699165 -4.364278 19.973494 17.067009 -10.590508 0.04394277 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.1148357 -12.43861 5.012711 0.21614577 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042692 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.9727205 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.791122 -12.452092 0.31195474 1.3533102 -4.8303947 4.3246765 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937423 1.5452788 2.6700692 2.8579865 1.4173591 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276873 -2.8442116 0.79358363 -0.20725217 10.266161 2.808643 -2.8236964 -9.599148 -4.775314 -6.601723 10.438602 -3.0960484 0.46708816 6.4870367 -8.092991 -2.9375007 -1.3452017 -0.98474777 12.499078 -5.117874 -12.32497 -11.976738 3.8907154 5.6877527 5.9479184 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162158 13.570318 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291193 -2.8568513 10.682803 3.3170168 1.9003752 -8.680937 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.244109 9.2020035 6.9119062 12.634853 -2.5598238 1.4023803 1.0362085 1.3544111 1.3557963 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277057 -3.5611424 2.8585973 0.028369352 12.695848 -11.488305 -7.4234776 -4.991064 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-alpha-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by beta-lactose. It is an amino trisaccharide and a member of acetamides. It derives from a beta-lactose.
6439243	4.7807097 9.097891 0.5033248 -12.136385 9.545844 -8.829647 -10.425177 10.98555 -17.114157 9.683935 15.643972 -18.104483 4.8996024 2.6644738 1.9277511 -9.561732 -2.232481 9.371058 -16.630627 1.2326118 -10.464994 -4.89118 0.76188844 -25.464085 -1.9663776 14.993463 -0.44426626 16.75186 -9.186548 -12.721007 1.3541647 -7.2519126 -0.12608169 8.871856 10.2618685 10.112273 -6.1350384 24.843857 -2.8663392 9.166947 -5.085089 -14.623264 0.7069608 -5.22338 -13.675625 -0.6057628 2.040756 -1.2081044 -1.1845175 6.084629 14.577547 4.623191 9.825383 9.681632 4.3554287 -13.0866 -1.3934937 -6.119385 -0.42847896 -3.4636786 -3.6648052 -14.387134 -1.1218431 19.228481 10.434112 4.134374 -6.3024225 -5.2477465 0.7057556 -4.366103 -1.2559491 -6.2087393 -8.029197 9.602438 -4.9688725 -0.21156964 -3.8559732 12.813175 8.223405 5.603618 -5.497252 -3.886565 1.6148465 9.311907 0.36152697 0.58190304 5.135599 1.9453783 22.155708 -10.336798 3.3503582 5.765885 9.810107 -3.908987 1.8051205 -2.421554 1.6546776 -0.7179215 3.7754853 14.4402485 6.2165504 3.0658445 -9.106073 0.697815 -13.019239 12.283315 6.0341916 -1.1906989 8.083472 16.511074 -9.1818075 9.322134 -17.854301 -9.006819 6.9794493 -2.2896333 2.1665952 9.393779 8.085714 20.708838 21.56244 2.376112 -12.090533 -0.6910335 13.432758 -30.06553 13.840524 18.431135 4.455925 11.090705 21.42624 -13.158673 -11.469261 6.1484594 14.146144 0.90102535 6.146374 -2.9286911 18.008183 1.2589651 -13.125484 7.0228357 4.217208 6.138419 21.705383 -25.211878 -9.153025 16.477104 -15.083267 3.177198 12.431243 -6.545018 -17.116623 6.3638463 -11.767585 3.3639042 6.9547515 12.655608 23.965076 -6.6343107 -11.34927 3.6350749 -11.43621 -11.811079 18.49975 4.179712 13.75531 18.974962 -6.472379 10.866266 8.109463 12.809628 1.6980778 3.6345563 -1.1230031 -2.9258728 23.533792 4.460651 -26.452837 -18.432795 7.443678 2.3035605 -12.957013 -3.5798836 12.868062 5.3736634 -11.719411 2.8492544 5.036655 11.632909 12.221772 16.65608 -6.747319 0.55496573 -2.0361662 0.29339445 4.0596423 10.456595 9.362108 3.8220649 -5.571122 -11.213145 4.903863 4.380493 5.3510327 -11.802618 2.3783658 -3.4895697 4.7580266 0.07401121 -9.689224 6.73435 15.62451 -13.217684 5.2715254 -0.19491187 -11.8186865 -0.03623779 10.968825 -9.816541 -2.923261 0.9594321 -14.57617 3.1404378 -29.702116 3.421977 -3.4222755 -3.532926 -5.413982 8.801057 2.7888663 9.251878 -5.543341 -8.415697 -1.7773879 0.14925213 10.930348 0.4101631 -6.575374 2.8253891 -2.2340941 -11.447022 2.7188623 -3.719908 2.7134082 6.322984 8.981786 -3.9208589 -10.499599 13.795948 8.2762375 3.9582367 3.2249677 3.400442 -0.07460673 -5.618426 11.596462 -12.557639 -12.783017 -14.631474 2.7947237 -10.318671 -7.452277 -5.7025127 4.7782073 1.3442278 0.5078003 -9.496141 12.343722 0.1294243 -7.5201445 -8.655782 5.025976 10.235512 3.8191679 13.165141 -4.7605867 0.91217947 13.810576 -8.223134 -13.742601 -7.7453666 -8.1551895 1.5580944 13.71512 6.555403 9.589928 -2.4347782 9.801155 11.08717 11.100737 7.2517614 11.451018 0.637182 10.081587 -14.428438 11.495742 2.8265436 9.443218 10.075142	4-(4-dihexadecylaminostyryl)-N-methylpyridium iodide is an organic iodide salt and a pyridinium salt. It has a role as a fluorochrome. It contains a 4-(4-dihexadecylaminostyryl)-N-methylpyridium.
10700	0.15494862 2.9202142 -2.16725 -1.1074853 0.03866087 -2.5360966 -1.514392 1.277392 -1.9906216 1.1197617 -0.32896006 -0.7875976 0.482782 1.614902 1.0275686 -0.9460271 0.7100612 0.51330763 -1.8016518 2.314879 -1.1969372 -1.6199304 -0.09716809 -2.7589092 -0.3086843 -0.28209615 -0.31923065 1.3790563 -1.0126642 -1.8804357 -0.8797786 0.39367417 1.1635543 1.9393337 0.05515863 2.5517364 0.89412767 0.49732062 -0.82066005 1.0938132 -1.4458553 1.7731638 1.636451 -0.15893552 -1.5808257 -0.07016979 3.0371397 -1.9275627 -0.86310065 -0.7128897 2.169194 0.67843056 1.6238564 1.0878237 -0.7709132 0.07756594 -0.5193294 -1.7866925 -0.8239045 -1.0794494 0.10486979 -1.5557202 0.79297227 2.0331998 -2.0734174 1.8226237 -0.49401844 0.40727192 -1.0915233 0.863413 1.1063327 2.8108168 -2.0297222 -1.201422 -1.6055832 -1.5395931 -2.914798 0.9854989 2.340347 2.2730548 0.95719534 -1.6751789 0.580345 0.6883008 -0.3537171 -0.31953835 -0.05870974 0.35279283 2.8385024 0.14406778 -2.063506 -2.334604 -0.7140889 2.087583 -0.3917831 0.5724424 0.17602575 -0.8214168 -2.191366 0.034862265 -0.13341755 -3.017469 -1.9026828 -1.4787426 0.8816148 -0.11222001 -1.1792145 -1.2559736 0.15577754 0.5884897 -0.41151556 -1.8161113 -2.7425725 -1.4063118 0.5972406 -1.1590347 1.8802289 1.2414905 -1.0576408 2.5845082 1.2347517 -1.8434057 -1.2451142 0.080377474 2.6830273 -2.2730818 3.0179331 1.3543496 0.14709997 0.93629944 2.1650116 0.5330924 -3.420807 1.3352412 2.7664924 0.26399583 -0.8515168 -1.8276466 0.9824307 1.6074183 -1.5409303 0.648775 -0.2399635 0.97073656 3.745622 -3.3612974 -1.0890964 1.288293 -2.9587 1.2840407 2.8863745 -2.7615004 -2.5513375 0.86896205 -0.08148265 -0.82578367 1.7886966 0.15544966 0.7685719 -3.42857 -0.34829846 -0.46238193 -2.4695158 -0.6660659 0.48483962 -1.9058347 4.165395 1.3994024 -0.5231098 -1.4609892 -0.34131363 -0.839018 3.4287748 0.4583733 1.2664105 -1.3281025 2.5030642 1.2734525 -2.2177966 -0.22241008 3.311569 -0.5190519 -2.29665 -1.2737777 1.7162666 0.4588951 -2.9037392 0.850804 -0.9166791 -0.48590156 4.583546 -0.6319546 1.2727208 -0.7189646 -2.1833768 -1.7327535 1.9467089 0.025334567 -0.7539769 -0.8013925 -0.08110801 -3.5622032 1.0710069 1.7090166 -0.074178785 0.3335567 1.3075669 -1.2195188 2.795792 1.4450564 0.5533689 2.661369 0.8996553 0.83355606 3.0040152 0.6894384 -1.7233131 0.22867574 0.5190397 -1.6169331 1.0739146 -1.1270976 -2.5646873 -1.0309532 -3.0313234 -0.13667703 1.3649948 0.637993 -0.2011913 -1.2223246 1.423866 3.2108848 0.22973299 -1.0026764 -0.4254415 0.13008636 -1.5693429 -0.07458717 0.24089363 -0.36006653 0.46483034 -2.1011226 -1.4189626 0.61636156 -0.54058105 -1.3377857 1.4806576 0.3059487 -1.6714908 0.94102436 1.713703 2.5187907 0.58563846 -0.77664745 -1.671484 0.09243714 2.467523 -0.8045673 0.93943393 -2.5407493 -0.9092002 -1.4221638 -2.385144 0.76172686 -1.60742 -1.0404339 0.43497324 1.0623865 0.27534074 1.2876093 -0.07313228 0.7811769 2.0152702 3.402318 2.7890413 -2.0405567 0.46698147 1.6281421 -1.7307503 -0.4349742 -2.3587546 -0.9657564 -0.5151619 1.7803955 0.45639256 -1.154866 2.155288 0.028607473 0.22298451 -0.5742932 1.8246723 -0.45904964 1.6233242 -0.63561034 -0.0142305605 -2.8425848 0.30590755 1.1143923 1.3421388 1.0737112	Thiophene-2-carboxylic acid is a thiophenecarboxylic acid in which the carboxy group is located at position 2. It is a conjugate acid of a thiophene-2-carboxylate.
3000579	-0.9571589 3.3959818 -2.8460073 -1.6783742 3.2413337 -6.209799 -3.7822556 3.4250033 -3.1409369 3.3767998 5.2644825 -5.2396536 1.329432 0.62185454 2.6246817 -4.127513 -0.22462343 -0.931636 -7.386556 4.0140076 -4.4026294 -1.3365285 -1.2969368 -3.596037 0.7155026 -0.28889444 0.37511915 2.7654088 -3.49804 -4.129039 -1.7127137 -0.26602292 0.47787502 5.220578 0.33341765 3.055182 0.014062136 2.6322 1.655378 -0.53597486 -1.7217388 1.688561 1.1947585 0.08059815 -4.533685 -1.2156131 4.614485 -2.6080685 -3.4354126 3.2399406 3.8095703 1.5086257 2.7832508 1.7778924 -1.3571349 0.62830424 -2.8636599 -2.2969842 -3.6579232 -2.1296732 2.1331577 0.7187801 1.3411961 -0.3489905 -4.211994 2.951748 0.4494358 1.7869164 -1.5123615 2.419759 1.6956813 0.20479816 -3.4689643 0.28877968 -2.3933249 -0.69829285 -4.0699615 3.024033 5.3835073 7.1008644 1.3473516 -2.957178 -1.2982502 2.783489 -0.84035206 -1.2911767 -1.1735175 0.81800365 3.9118614 -0.4783623 -1.2698936 -3.094296 -2.5981214 2.626602 -0.3106007 0.08345671 3.3619108 -3.3743486 -3.9136262 1.3748716 -2.3872604 0.013421334 -3.9158196 1.1900109 2.3718705 -0.5886502 0.9137835 -3.553754 1.0538211 2.7829604 -6.572555 -1.3718657 -2.0499983 -1.8822268 3.4638445 -0.33642435 4.5693865 1.9923764 -1.5931894 6.207394 1.8849814 -2.514799 -3.5527024 -2.5076268 4.4745975 -2.3829703 5.857647 2.1489742 0.69034517 3.121206 5.559428 -0.61473656 -3.0033705 4.206044 2.3933754 -1.0803695 -0.43868166 -3.0284426 1.9770267 2.8835092 -0.6600735 -1.0108403 1.1098231 0.60953885 6.925391 -1.4973266 -3.0090785 4.033945 -4.3276563 0.0018971255 6.4823446 -3.4596858 -2.3936603 -0.73107463 -1.6803657 -0.124386415 2.4604626 -0.60839665 1.1888528 -3.9303508 -0.5771132 -2.9359577 -4.740435 0.8675543 4.3142757 -3.2523494 7.1294003 3.3417706 -3.4831557 -2.868239 0.6605443 -1.266197 4.577497 0.15858242 2.490882 -1.017795 4.7517524 1.264646 -2.5478778 -1.1394883 3.6927958 1.3368037 -1.7044599 -0.8048279 2.465398 2.6587267 -3.299445 0.61808133 0.97138834 -0.044204116 7.0872374 0.33755207 0.39523157 -0.16231224 -3.3293405 -1.3272076 2.994054 0.2352813 0.47087586 -1.4788873 -1.0043155 -8.668611 2.6611423 2.9185367 1.1462046 1.4579988 1.2258888 -0.36506283 5.060947 4.028038 -2.700139 5.625325 1.5395682 2.7545614 3.7098358 2.7311707 -1.6302112 2.6935554 -1.8260233 -1.55499 0.49389488 -6.712864 -5.611574 -0.20660694 -4.099316 -0.44919574 2.8245335 -1.8451518 1.8016584 -0.16802828 0.7664536 7.460523 -1.0571035 -0.22786972 -1.4539843 2.349942 0.6954134 -0.13742709 0.5155336 -0.73483276 2.3966799 -2.1309495 -1.3530902 0.1662976 -3.4405727 -1.8837802 4.516288 -2.1887105 -2.2829845 1.7694926 1.0129818 3.3247411 4.1357894 1.2096868 -3.6415987 1.6305468 1.7146604 -2.9393687 0.84460413 -3.7207184 0.46006417 -2.0892723 -1.9884413 2.8144398 -1.327371 -2.1811707 0.05493913 4.3436337 1.2786287 3.9107816 -0.089389265 -0.28133234 1.8724183 4.4017873 5.782015 -4.565336 2.9080079 2.3113062 2.4987543 -0.84099317 -3.0838318 -5.5682573 -1.7522495 4.1721253 4.248405 -3.610004 4.4564037 -0.21687113 2.3859513 -1.6427994 4.2744637 -2.6759856 3.1365879 -1.93384 0.51618075 -2.9780087 0.8681367 2.1571443 1.8785592 1.4233012	Sulfathiourea is a substituted aniline that is thiourea in which one of the hydrogens has been replaced by a (p-aminophenyl)sulfonyl group. It has a role as an antibacterial drug and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is a sulfonamide antibiotic, a member of thioureas and a substituted aniline. It derives from a sulfanilamide.
5281363	7.069621 10.217431 -0.85913557 -7.4289756 -7.3116326 -9.6606865 -10.209409 1.3471739 0.029451549 11.629442 12.498341 -5.757296 3.534788 13.1291275 4.7157054 -5.6504927 14.562174 0.14966886 -20.95008 7.234621 -0.47475404 -17.17594 -7.919071 -4.2901864 -8.777159 -0.045846578 4.889052 16.993954 -2.7915275 -12.140092 1.1452116 -4.6006417 -4.9920955 7.0484314 17.60651 3.582669 0.4348764 9.708609 -2.7084455 0.29098085 -2.7375965 4.535543 8.459702 -7.787789 -1.5378966 -1.8608983 -0.9022701 -0.5600295 -2.0720696 6.2931957 11.977975 -4.381845 6.023974 2.2900317 3.8035989 3.3783805 -7.2391577 3.4943657 -1.334764 -1.4536307 5.436639 -5.7854495 -5.5986924 15.994323 -3.3990793 1.5196702 5.478943 5.848467 4.288408 -7.367884 0.9271281 1.900234 -12.789115 -0.7206395 0.28776956 -2.406281 -11.3627825 13.494366 7.133627 12.964314 -5.014123 1.3293792 1.5435297 13.481654 0.11993929 -5.5351195 1.5808642 -5.679153 16.36501 -6.6826158 2.2260475 3.1033032 1.8028201 1.5015378 -5.484952 3.7363546 3.1853118 5.574949 -5.0870256 -2.243294 6.1426396 -10.011124 -11.919072 -0.0036255866 4.5591755 6.8556156 -1.3294259 -9.850462 -2.0883634 5.7848916 -5.498056 2.0704906 -5.697308 -7.776923 9.912449 -5.183729 -2.0322857 6.2821784 6.9382267 12.12403 9.235181 -1.0798109 1.7093339 -1.0760795 10.515145 -21.350988 15.3872385 7.3270855 -3.8183722 11.961178 8.385452 0.2358243 -13.349419 8.086704 17.73902 3.4320147 4.463213 1.1030933 16.498756 15.087029 -4.677762 -0.6395236 -3.2221332 0.58941996 9.7418165 -16.52786 -7.9128723 8.029656 -9.387014 -2.3106399 -2.5269368 -1.8988637 -15.600258 4.944746 5.490034 -3.463472 5.8767037 7.593203 12.296596 -6.994907 -12.881944 7.8810472 -2.3724737 -4.9799385 1.6130211 -0.1907476 14.206062 11.683822 -13.941237 -0.94462836 3.6830268 15.157248 2.0025232 5.988011 -6.7497454 -1.4505086 8.345259 10.4802885 -3.7561653 -0.08483428 -0.1282441 2.9385993 -14.618725 -4.1116834 2.4153354 -3.7391653 -12.56636 5.317579 0.41691008 2.6649847 7.3230176 9.91645 1.9650346 -1.3803074 8.242559 1.8077668 12.689781 -1.0220641 4.8418984 7.275625 2.3638055 -2.8149004 2.2602339 9.02639 2.6489398 -0.16486727 6.5967903 -3.624336 8.153357 4.8527045 -0.04965189 2.6220136 2.1955035 -10.402966 2.7416592 0.004267454 -0.13392264 -2.1974163 4.9924483 -1.7138221 -0.42899475 1.1464062 -7.07843 4.5494213 -9.115795 -3.3822532 -5.295203 0.93127364 2.7181754 3.6224632 6.8625093 7.3259773 4.8657446 -5.224971 0.31881934 -0.26053068 2.7928612 -4.6824803 -8.43261 -12.083077 -6.7842956 0.28056282 -4.5380044 -0.3557503 -2.6560574 -0.39929262 -2.5035584 4.042032 -4.4533153 -3.2128716 4.2230225 4.392728 -3.8935258 2.5495906 2.4821274 0.4638267 6.405251 -3.5909052 -0.5450887 -0.74508667 -3.9180312 -3.9261777 -6.7515087 -5.3557186 -5.2683954 0.38068342 6.910853 -0.35982603 5.012475 -2.718334 0.5265917 -6.795699 -1.5704228 10.312079 3.2001333 2.235774 -0.096346065 7.3450794 3.2673678 -3.2479515 -15.51831 0.81021017 -5.0021152 6.042595 4.642439 -3.7619133 -4.4663873 -0.56726 10.158933 9.846575 4.0501623 -0.6973564 14.450353 2.1178243 -2.9737566 -13.237538 4.046635 -1.0648646 3.566011 10.059614	4-deoxyphorbol 12-acetate 13-(2Z,4E,6E)-deca-2,4,6-trienoate is a phorbol ester that consists of 4-deoxyphorbol bearing O-acetyl and O-[13-(2Z,4E,6E)-deca-2,4,6-trienoyl] substituents at position 12 and 13 respectively.
91857312	-4.267844 12.063887 7.290836 -0.77311474 1.1543677 -33.240547 3.673171 -0.90713364 20.20894 7.229977 -1.1802449 -8.892624 -16.155354 11.5624275 8.576229 -4.8587465 8.860132 -14.330211 -39.568886 18.779612 -9.293282 -24.13641 -18.463928 -8.3810005 -14.873396 3.8199677 4.078723 9.8255 2.649597 -9.27981 3.903108 -2.8746982 5.277992 14.451324 28.222237 -0.2914362 -8.813287 16.569016 4.107551 0.05435703 -18.743612 6.0326285 -3.3705037 2.1237044 -4.881391 0.7247015 -1.605925 12.210549 -1.8656863 34.750416 11.527848 -5.141834 16.617722 2.1667435 24.741074 0.3018788 -6.676286 15.891828 -6.276721 -3.921891 7.053384 -12.3516035 1.4869897 8.966158 -9.844828 -0.69241834 6.856997 7.024713 -2.0674646 -12.920894 1.3557428 7.9190297 -15.544534 7.2602205 0.49499127 -11.131506 -27.283434 18.784737 -1.8528385 3.3943987 -14.093793 -12.024117 -8.909779 4.451539 8.773 -3.0805051 15.611399 4.610017 12.811443 -5.7149906 -1.4384661 -0.87095374 -0.9670422 5.013565 -2.377137 -8.744706 13.967676 5.5607476 -0.17267846 -5.969479 15.67663 -1.0259123 -22.8587 -0.7426904 15.38956 7.115374 -1.4485495 3.6342702 3.2525883 7.2883525 -11.908545 10.62147 7.5755515 -3.980059 24.177608 -16.081556 -7.5875874 8.282997 17.036308 13.596641 15.849508 5.631131 -19.751184 -5.974924 10.351325 -31.863794 25.869995 13.110258 -20.51365 13.114324 -0.3128211 7.029053 -19.58771 26.696886 35.19664 7.697976 9.089102 -5.718224 25.246048 22.367514 -14.280998 0.17155313 7.1181927 7.133887 36.644184 -11.903063 -13.296536 26.45491 -21.079191 4.0652075 15.26281 6.8750257 -15.92953 6.2049556 -0.101821095 10.037412 30.579487 16.646374 32.391815 -7.0406017 -29.882574 1.7035726 -14.258766 -1.0766201 9.801427 -4.305357 46.69352 12.017167 -17.460888 -0.25010532 12.876538 18.354202 13.839843 -4.495585 -5.4044456 1.4930708 21.097769 20.429619 -4.8160243 -2.6725872 -18.05772 3.9029477 -16.226309 0.19172789 1.8087102 -6.478625 6.0054874 -14.068393 5.754753 -1.8744793 10.905268 8.811628 3.6938722 11.494828 0.9886378 12.937096 2.8655927 1.7599857 3.37225 3.8293023 2.20296 -2.2968006 9.141597 21.928215 9.1088295 -1.7703946 -4.321014 1.0685027 -0.53017104 13.754017 3.5947704 -3.9065087 -13.005642 -6.611398 -8.879055 13.567213 -3.7565732 0.6944539 8.374341 -10.873444 -4.1194944 -2.3288624 -0.6925035 16.189568 -6.57964 -16.439219 -15.8993635 4.8545403 7.9633484 7.6318245 0.49105912 4.169658 4.9004483 3.3711977 -4.3945823 1.9483654 18.360435 -1.3175071 -22.879366 -10.028924 -5.9869037 -2.8359466 -1.1763093 -3.5604217 14.142032 4.5033894 2.3890169 -11.626363 -4.349698 -3.2123506 5.6326623 5.5077662 -11.244475 9.204592 11.661603 13.932434 -0.13073283 -24.546703 -11.252882 6.318316 -12.197142 -11.032271 4.775874 -1.5787055 3.2418568 -7.191827 12.074115 8.869688 16.299911 -3.1848633 1.8672647 1.4322642 1.5449558 1.440702 25.639692 24.066912 -2.1745236 -11.434241 11.990637 10.71467 1.3855641 -5.1482143 3.3569992 -0.019419804 16.661802 -14.989323 -9.929455 -6.871859 20.31463 6.116509 7.646632 -9.433798 28.774986 -2.1853864 7.5566397 -24.339285 -3.6749692 -6.255838 13.952485 6.4157157	Alpha-D-Manp-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->3)-alpha-D-GlcpNAc is an amino tetrasaccharide comprising three residues of D-mannose and one of N-acetyl-alpha-D-glucosamine, in a linear sequence, all joined by beta-(1->3)-linkages.
21947035	1.3032657 1.971791 0.86895347 -2.7904985 -0.60419697 -3.4413242 -0.8125198 2.4128804 -2.2134156 1.7770385 2.5832167 -4.1735277 0.5658656 -1.3007798 -1.5510178 -2.1163538 -1.3718922 0.6565274 -3.785476 0.3717139 -4.062379 -3.6412394 -0.8021849 -5.0549674 -1.4055336 2.4559572 1.2649542 2.5118628 -2.1237433 -3.0979571 -0.39162114 -3.298685 -0.54849285 2.467209 2.6713417 2.2982688 -1.4109634 4.1094565 -0.9300894 4.7633357 -1.5958089 -3.083743 0.19333874 -0.7602642 -3.4188402 0.8210849 -0.6922505 1.0724297 -0.8952385 2.693851 3.6413262 1.3778852 2.0355911 2.8581991 2.2424226 -1.4441081 1.7705629 -0.6939486 -0.42121017 -0.6858346 -0.69345134 -3.76563 1.3564851 4.031813 1.440122 1.1733335 1.0203288 -0.9418605 0.8842546 -0.69139266 0.77217424 0.4625091 -2.8316936 0.9163598 -1.9654942 -0.14424038 -0.9465965 1.1903855 0.18821603 0.7649401 -2.8497477 -1.8114821 -0.093292244 1.962086 1.1724677 -1.5186495 1.110969 2.3058343 3.7051647 -0.6869915 0.7513097 1.6534681 0.50374407 -0.07958983 -0.2778321 1.1993908 0.60876 -0.32966465 0.36993676 1.848405 2.327243 1.2641916 -2.4768043 -1.6726387 -2.675248 1.0854332 -0.5471035 0.80358404 0.38648173 3.0121884 -2.1457899 0.10757348 -2.7910833 -0.18010834 1.2982504 -0.642869 0.29001206 1.3960632 3.0122368 3.127377 4.3665495 0.85570395 -2.8876145 -0.9891888 0.7403775 -4.1855054 3.2110665 4.994842 0.20186499 1.3067111 4.9091325 -1.2604203 -2.9391747 1.9805255 3.1528556 0.014246944 1.1722878 0.34638548 6.1157575 -0.5413102 -2.161985 0.20826906 -0.13680989 3.150741 4.6406465 -5.508499 -0.911326 2.9167862 -1.4996369 1.080945 0.1552501 0.27570516 -3.852229 0.6007103 -0.48996612 0.5799733 3.4780674 3.127506 4.334295 0.09678544 -4.3084135 1.433738 -1.5637624 -3.5075006 2.3993044 -1.3266621 3.2644515 2.49547 -2.6681917 2.509802 0.9991941 4.7960525 -0.3487915 0.51725465 -0.79336196 -0.6720041 5.313129 3.463731 -3.710691 -6.321045 1.8242884 0.34327367 -3.0075922 1.3540869 2.6637561 0.67960656 -1.6800506 0.622483 2.3090227 3.5931869 1.8844572 5.6238747 -0.6902935 -0.5774313 -1.0384871 0.76611364 0.8459031 2.4129574 0.8896946 -0.42728743 -2.613565 -0.079263195 1.4739001 1.9882612 0.28470343 -2.0846972 0.69617486 0.5716606 1.1998591 1.6074206 -0.867358 -0.91838115 1.151694 -2.0353205 0.85021746 0.16289464 -3.634076 -1.56071 2.5189779 -1.1469167 -1.1705377 2.1302457 -2.0991197 2.1925962 -6.852531 0.12608415 -1.5915842 0.47039527 -2.9386144 2.3532572 0.23860753 1.5634189 -1.9208202 -1.819673 1.5585093 -0.58844197 3.7891471 -0.5956096 -1.504963 0.09010274 0.39649048 -0.406971 0.9411965 -0.7251125 2.4835966 0.13838162 0.51897573 -0.0629141 -2.1159067 1.9260538 2.8785293 0.74403155 -0.8643673 2.1822839 -0.34484562 -1.0818503 2.758191 -2.7668102 -1.2820206 -1.0246172 1.3186055 -2.1540616 -0.42659977 -1.61979 1.4269357 1.2246631 0.76240027 -1.558668 3.8890185 -1.6357337 -0.6361811 -1.1997244 0.9597082 2.0280778 2.0909293 2.6007695 -0.19781438 -1.2138878 1.3238512 -1.3748642 -2.3220992 -0.44035006 -1.7116051 -0.1843446 4.2858605 0.8444244 0.48394552 -0.70079994 2.4900327 1.636406 4.7794714 1.199373 3.3088696 -1.9972148 0.13740003 -4.0789523 0.55951 -0.16918522 2.6529126 1.6898786	2-hydroxyoctanoate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a hydroxyoctanoate. It is a conjugate base of a 2-hydroxyoctanoic acid.
44254337	-0.50542194 5.3537 -4.458589 -4.2674503 -4.4825244 -7.1838655 -5.5681634 2.457514 0.2709535 1.1668764 10.29949 -10.444551 2.7889543 16.189693 6.9079227 -3.1407974 8.862289 -0.35388154 -15.238987 3.4637425 -0.6880193 -8.132245 -0.49505985 -5.7734675 -2.459845 -1.5032308 0.99792635 15.299735 -2.2728353 -5.1179247 2.0891612 -3.634409 6.1142898 6.7741475 5.123673 8.40572 2.7180822 3.8534455 2.1259959 -1.8588408 0.6613985 1.789139 -0.45991474 -11.4924555 2.260258 -2.7264419 8.257537 -6.1640506 4.1846848 5.2652917 7.417869 -3.6870184 5.0703797 7.5410833 1.5313275 3.035459 -7.2955637 -5.136299 -2.4458394 -3.0490053 -0.31254837 -2.2776952 -2.892041 4.965015 -3.4809315 -0.15642568 3.6982722 4.445094 0.6905434 2.154955 5.77013 -1.1408029 -4.1676035 -1.3050737 -2.4677792 -4.1182327 -10.5005045 11.031772 12.469234 9.199723 -1.1765919 -5.6602063 0.63111824 2.772639 1.8868017 -3.6306772 -3.3139453 -6.402981 10.127374 -3.8849373 -5.229623 -3.0147626 2.7087917 0.35944578 0.20616741 3.8627927 4.8640933 2.254228 -3.3650303 -1.6012561 2.1643424 -12.691935 -9.458964 -2.9158792 0.94805515 2.752817 -0.23550358 -5.521263 5.3464565 -1.2008827 -4.1196 -0.06369113 -5.9072185 -3.6570537 5.727009 -3.8895836 1.2952423 1.0908998 3.428884 9.246707 5.547082 0.7801992 -0.84428287 -2.2106 7.6811175 -12.2714815 10.606408 3.802157 -5.8813586 4.031573 3.5268588 1.0690408 -13.115736 1.9003568 11.38459 5.6054974 -0.9093333 -1.5856681 8.429872 12.034988 -3.621527 -3.0544665 -5.9666276 6.0593386 9.124172 -11.834884 -3.1164382 2.783874 -8.127777 -0.9888494 4.2643695 -2.6623795 -19.960882 4.473836 -0.36254856 0.5644392 6.6524177 2.0533106 1.7932814 -8.720841 -6.978166 3.8337526 -0.94926345 -6.3994875 8.299872 -2.3041434 8.879723 9.728191 -5.335653 -5.0905204 -0.76731455 6.7057505 6.7821746 -1.9699585 -1.2751228 -2.0738015 6.2969675 5.5972424 -2.3034286 1.7785802 3.4554527 -2.0077846 -10.213622 -5.471083 2.1753771 -3.349423 -10.804397 3.9711642 1.7404394 1.4152972 4.70945 1.9449689 2.5500069 0.04827547 -3.6520755 -1.6615682 5.0428467 -6.7247977 0.7578853 0.95230025 0.806493 -6.2607846 2.0475113 5.339211 -1.5007972 0.37163407 -0.2431626 -4.901318 7.3154397 2.3715248 -2.147403 7.173698 2.5225015 -3.7928388 3.8726125 -0.4273777 2.6520636 3.8438478 0.9775784 -1.3004985 3.2669961 -3.796693 -8.580006 1.0676751 -6.4391704 -0.92926747 6.9072146 -4.436486 2.423704 -3.8459704 6.2269807 10.2169285 3.2662914 -5.0784655 0.0928053 -0.7170735 -3.6696837 -0.7498252 -2.4076848 -4.4893675 0.10631929 -4.907543 -5.6736383 -0.9393811 1.1199918 -1.0294363 3.1611607 1.9609284 -5.028669 0.96849597 1.4893727 7.93428 5.711014 0.97670525 -3.0506048 -2.6386232 4.729982 -3.8343995 1.3311733 -8.094951 -0.39323646 -9.270734 -4.8625064 1.6563733 -9.059043 4.3074923 1.380997 2.5422199 0.609398 3.919563 2.5173213 -5.0348077 3.6828141 10.948432 5.8181257 -4.264354 4.6158314 9.022835 2.5539846 -1.5659577 -16.889704 -1.604152 -7.980172 8.413076 6.487932 -6.2275643 1.5195936 1.5065494 8.691289 1.4295528 2.2220078 1.9285871 8.185745 -3.7370481 1.4117501 -6.852206 1.916959 0.10503023 2.0005794 5.327611	Mollicellin L is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by a hydroxy group at position 3, a methoxy group at position 7, methyl groups at positions 1 and 9, a 3-methylbut-2-enoyl group at position 8, a formyl group at position 4 and an oxo group at position 11. Isolated from Chaetomium brasiliense, it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an enone, an organic heterotricyclic compound, a member of phenols, an aromatic ether and an aromatic ketone.
46878464	-0.2996915 8.29885 0.8492409 -1.0940009 0.54238915 -8.7876835 -4.986823 3.3229513 -1.5747465 1.2987294 5.7387576 -4.0258074 0.048669584 5.1737437 2.5742385 -1.3225031 0.03284783 1.6737726 -9.544678 4.8436174 -6.873847 -4.0432677 -2.5056317 -4.318279 -3.8207364 0.5755342 -0.9866111 4.9340057 -3.447904 -4.5591626 -2.4559479 -2.786458 0.81777 2.2004046 3.3872325 4.697162 1.7141008 4.1918135 -2.807347 1.0358474 -3.5655277 0.6387529 -0.8826382 -3.9865408 -2.896345 0.2530179 5.685615 -0.64005786 -1.671649 1.6119401 7.535052 0.045699462 4.153064 2.3776083 1.6806759 -3.328311 -0.31736562 -2.5274441 -5.4891605 -2.287275 -0.56548 -1.8287513 2.0126967 3.4168782 -0.44963777 1.6050086 0.282489 -0.43994972 0.43039787 0.003471963 -0.050956666 5.5531864 -3.2307713 0.2944457 -1.9213613 0.7742584 -5.316056 3.3880281 3.1139925 6.087825 0.96240675 -2.949636 0.63760835 0.09357389 -2.4244394 -2.1836116 6.320547 0.8968842 6.1818213 -0.23627758 -1.8593587 -3.8029547 -0.07571274 -0.36174646 -0.67816395 4.1172857 1.8472768 0.28883 -3.6903725 -0.06109017 0.8944543 0.09556025 -5.03588 -4.215152 1.0503093 -2.7736735 0.6710751 -2.5452054 1.7923849 2.7307093 -2.314068 -7.156988 -3.9331336 -0.46723446 8.019848 -2.1457057 0.5859395 -0.26063687 3.2766914 4.0740614 4.328952 -0.39197445 -9.876781 0.7259358 6.0806236 -6.259209 5.611529 7.387835 0.50227726 3.5365458 5.6720285 0.38929382 -6.7038975 2.3420086 7.7720966 1.0302961 0.20198134 -5.050681 4.6882915 4.4480815 -2.3717713 -0.7757448 -0.39815742 4.8625355 9.822978 -6.653229 0.760682 4.037081 -4.9462132 2.9093182 6.3184257 0.21219638 -12.191467 -0.5962772 0.561628 1.1564336 5.2350454 2.9189563 3.8974366 -5.5878644 -1.4776744 2.229057 -3.996437 -4.6496096 4.020485 -4.1229124 7.315373 1.0600885 -3.4958751 -0.37626296 -0.4623217 2.824538 4.3313475 -3.71134 0.40125963 -2.5127542 5.871999 2.6489596 -0.17849419 -3.922535 3.5244167 -0.45478904 -4.4694304 -0.86197865 3.9550169 -1.3457091 -2.4709883 2.0167367 0.9933801 0.96158946 6.046838 3.3409522 -0.042315505 -2.1066344 -4.2612777 0.7511843 4.3431873 -0.43531644 -3.8406742 -2.3863773 -0.9118248 -5.807817 5.043738 2.5014064 2.7566803 2.498062 0.13014281 -0.12868133 6.001342 4.2603784 0.6657386 3.5419352 -0.25314796 0.8546202 1.8357952 1.1503575 -1.7176327 3.3815198 2.6661866 -2.0701306 -0.083460815 -5.616457 -2.2520106 -0.81509894 -7.350624 -2.3007028 1.6664569 -1.6098659 0.020700298 -0.9530788 0.13858318 6.472846 1.339352 -0.41350973 0.67367834 -3.3161976 2.2267032 -0.96210104 -0.25151622 -1.3304907 2.1963334 -3.3296177 -1.3513343 -2.7192335 5.094816 -0.9693186 -0.67641747 1.050178 -0.95272565 3.5227323 3.3184302 3.6113641 2.2995725 0.32010734 -3.5017412 0.11721864 2.4842374 -6.479885 0.530525 -1.5783129 0.9956751 -1.1885961 -2.4643946 0.74788624 -2.333888 -0.60773027 0.0796687 -0.27417633 2.9214962 -0.6716617 2.8253849 0.3206128 0.20177925 2.384505 10.461235 1.7876649 3.5836706 -2.2625577 0.08436097 -0.12706135 -0.6187662 -6.1633496 -5.6817927 3.9503486 5.5083747 -4.3679237 1.8259013 -0.3899882 4.2636657 -1.2941421 4.093745 1.4026456 6.499859 -5.605886 1.6583543 -2.5834413 -3.214377 1.6948566 2.6990023 3.7316647	(1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate(2-) is dianion of (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate.
11614663	-3.2168188 8.475202 -4.5360656 -7.2649784 1.3476549 -21.948069 -7.7672186 4.538886 0.9416673 4.397189 15.758231 -16.03882 2.6403155 24.04138 18.677134 5.2192345 15.888943 0.38987246 -28.99563 12.354785 -7.891618 -18.148434 1.5615568 -13.974265 3.1666183 0.8213867 2.5679896 22.188765 -4.0598707 -2.4446018 1.4303502 -5.642204 11.032762 12.504946 4.454686 4.2697062 2.8017936 6.088723 0.23216268 -7.645187 -8.532493 4.430694 -0.21710178 -15.726243 6.1384106 -8.245234 17.385216 -8.466673 5.6597633 23.122885 14.255258 -1.4837756 9.379965 7.0550146 -0.14404085 8.356665 -21.038998 -4.32435 -6.1256676 -3.4634175 -5.706654 -8.345042 -4.9367495 6.7859526 -1.3927066 -7.9323616 5.9800577 6.3900633 -3.4465427 9.26961 8.936356 -1.6618994 -1.6793268 3.5054965 -3.5350764 -14.043136 -19.818768 25.34017 20.111446 14.3117695 3.325353 -10.765457 -1.6429883 -1.9776847 3.321522 -6.822978 -1.7831905 -8.096086 24.893858 -8.550722 -0.595842 -14.454623 -2.6628654 1.8865103 3.1527855 4.595107 5.7523513 2.9430778 -12.846373 -2.8519075 6.0013494 -20.04448 -21.770195 -3.9182637 16.643185 4.2405977 -5.283717 -9.328525 5.6355786 -6.432652 -11.10083 -3.3109543 -2.2626197 -0.0030864328 21.04504 -13.095649 1.8166612 -5.132919 7.0453935 16.621965 10.414001 1.202452 -14.379773 -7.708765 20.082874 -18.868763 13.373443 12.972617 -13.88355 7.604022 2.864611 3.7839394 -21.578033 -0.92384756 27.575172 16.44927 -4.121998 -8.990098 11.638363 19.164427 -9.0569 -4.631278 -2.590022 10.482216 24.391603 -17.497898 -4.5874376 3.301131 -18.629892 4.358409 19.6487 -5.0765758 -34.67261 7.9872994 -8.108289 8.30532 20.40386 3.834928 -1.5047208 -18.622507 -11.257022 1.3692882 -1.4421704 -8.133183 15.667146 -6.975983 31.841423 11.714055 -9.058006 -15.156945 -2.9436219 7.2341075 17.092499 -4.66619 2.894068 -2.1666975 8.247195 6.0023026 -8.615785 12.132998 7.104083 -5.6831393 -26.288961 -9.085052 9.011659 -7.5411563 -10.048153 2.250464 -0.2684841 6.5746093 9.890596 0.53386784 3.4725268 3.5335822 -18.129425 1.441464 12.839258 -7.212632 -3.3208523 -2.5229223 6.672992 -20.566458 8.664951 10.730246 -0.87265235 -4.115596 -2.9051034 -4.766656 11.66463 7.5150146 -2.019132 12.302601 -2.285453 -7.769257 5.7391114 3.5197632 -1.9903893 7.515588 0.72620237 -10.5971575 7.943215 -18.47147 -11.237788 0.6813876 -14.377532 -8.645458 9.153036 -4.286673 3.1972792 -9.954321 15.522317 17.959576 7.400428 -1.862379 -10.422407 0.8905281 -5.1391034 3.5191061 -2.4063644 -11.317434 0.56528527 -13.483824 -12.570813 1.2037021 7.042382 -3.9031847 2.162464 -2.1212933 -2.8758712 2.7576206 5.4237847 19.394152 2.4676888 6.959803 -6.513373 0.6288751 4.6050897 -19.061108 0.12896384 -7.194319 -2.7396505 -12.798422 -10.099529 4.863992 -19.008564 0.013399437 1.2223423 3.6303163 4.4482684 11.667863 8.187352 -7.531858 -0.9602026 24.228996 19.588545 -4.7686343 10.00093 10.992388 6.49248 0.3931963 -23.224117 -14.115654 -10.650743 13.222859 16.225315 -17.308002 4.022651 -3.5855806 18.687817 4.431124 0.21227747 -0.86056215 19.058407 -1.5394721 3.8266883 -15.595621 10.430315 -12.756764 8.324982 9.0584	Procyanidin B4 3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of procyanidin B4. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B4.
9548584	2.1584833 0.50134766 3.083008 -2.8181586 -4.8589506 -5.262637 1.0288429 3.4849355 -0.47663748 4.953113 1.5272913 -0.97466266 0.43590054 -2.5740461 -2.178914 -3.4455593 3.1160839 -0.7453351 -2.7041502 1.2958733 -5.800661 -4.5498133 -2.2778687 -6.2413116 -2.4691877 2.4240105 3.2401478 4.956783 -2.2610857 -4.22328 -4.4800663 -3.928473 1.7649493 4.196519 1.7942948 1.8622947 1.8020086 4.883384 -0.42936733 8.450247 -3.291901 -2.0451336 2.074809 -0.20540535 -3.777658 2.2806306 1.3903695 -0.5876413 -3.2629588 0.16805264 4.6588297 0.7080697 4.035646 3.6632948 3.6774497 2.580106 2.381146 -1.5022544 -1.1690769 -0.9522028 2.588692 -3.5133862 0.5022356 2.0039084 -0.36582673 0.4854317 2.5220006 -0.15966998 3.2125509 -1.3974639 2.396126 2.9885778 -5.1171913 -0.38757664 -3.5294483 -1.4124621 -1.7211406 -1.0216355 0.27937973 0.2195602 -1.624681 -4.3647017 -0.90264875 0.21299484 2.1432157 -1.2461156 -0.55084634 6.319562 -0.42596614 1.5828539 -1.3050704 2.3859951 -0.6129743 2.0295095 -2.7492802 1.4069203 2.0639715 -0.6529639 -0.75170875 0.3934105 2.8257673 0.086265355 -1.5569445 -2.2641158 -4.5225506 -0.32254818 -1.4462283 0.011007369 1.9251792 3.5994284 -2.018421 -0.009024709 -3.890845 -0.89413905 0.8078435 0.5320664 1.3345718 -0.6862166 1.739867 1.7916496 4.295268 -1.9399202 -2.3889117 -2.7481112 -1.4669162 -2.921536 3.0627537 4.1726923 0.06969292 2.9607902 3.5109265 -2.2127273 -3.9063425 1.6086233 2.9496148 1.9845548 1.7645168 0.124216124 8.247507 -0.4195907 -2.4340725 0.020037606 0.77308106 5.567956 5.079302 -6.787507 -0.80415356 3.4596045 -0.6562672 1.8103539 0.37676358 -1.6592183 -4.397913 -0.47929716 -0.46964362 1.3639727 3.8276768 2.5996284 4.5227227 0.8049189 -6.461065 2.4371617 -1.7246952 -4.1651564 -0.83069813 -4.9015565 4.6521597 3.751394 -3.8788283 2.003812 1.0226601 2.6333914 1.5657016 2.059879 1.4585882 -2.3193557 5.2040553 4.526077 -0.6081401 -3.2099235 5.4735136 -1.268495 -3.1505759 1.6390828 1.360285 -0.53839874 -3.462651 2.9403124 0.6719849 3.1034367 5.569668 5.318963 1.141011 0.20206335 -3.0869565 3.213148 3.1776762 1.3384582 -0.16363762 -1.3493128 -5.939339 -1.3857609 2.9096012 5.146853 -2.0523388 -1.8813688 2.369641 1.1346525 2.3682487 2.7494307 -0.0021638386 0.32570887 0.026247352 -1.0471736 3.670277 -0.9495357 -5.512566 -2.6794372 3.4715521 1.803931 0.95951545 0.9653602 -3.8267334 3.2964468 -6.8700933 -2.4798908 0.52591205 2.9033356 -1.9510615 -0.5860966 1.2876054 2.370595 -2.8244631 -1.386548 1.5143158 1.0921755 5.032413 -2.0750651 -0.94620216 0.0048184395 3.292667 0.40355802 -2.2251976 -1.5413784 2.8857927 -1.9236659 0.60604537 2.4683702 -2.905551 -0.5028657 5.5427375 3.140264 -0.6829126 2.3226755 -2.2467277 0.18302643 3.8830507 -2.930657 -0.3150532 -1.7311817 2.3415704 -2.489172 1.2939191 -1.5450352 0.15822567 1.0513587 0.82861596 -1.3631225 3.7017262 -2.1825955 -1.8762946 2.2660902 6.694523 5.737416 4.051262 0.58106244 0.054202765 -1.325652 -4.54876 -1.6027112 -4.1533775 0.11369616 -3.7446043 -4.1165047 3.1015115 -1.9961091 0.7231324 -2.188349 2.4537063 0.70267445 9.338457 1.0499691 4.0700617 -2.572862 -1.18775 -5.056327 -0.32352042 3.1685286 7.1314135 2.0218124	Homocitrate(3-) is tricarboxylate anion of homocitric acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a homocitrate(2-).
77050682	0.09961164 8.035963 -5.5839596 -3.7085752 1.2267569 -4.421213 -13.829874 3.954682 -1.9775828 1.2056355 6.859826 -8.6821575 -0.47741622 14.218782 2.3627002 -0.41394952 6.101607 3.4593847 -9.617461 6.6304607 -8.482137 1.0864356 -4.1720896 -5.9828897 -2.4941733 -0.40903595 -2.4678915 11.12168 -4.374907 -4.9905577 0.8891162 0.7699814 5.906644 6.270864 2.206114 3.2928457 4.5874443 1.2640045 -0.61385983 -3.1564872 -4.03202 2.3736537 5.525106 -4.3227425 -2.741426 -1.8015486 9.459851 -6.58353 -0.66340166 0.36456448 6.610088 -2.7694936 4.56093 2.5197568 -4.9467273 2.3874717 -4.236975 -3.4709673 -8.781372 -2.1047332 2.1455526 -2.07211 -1.2485081 6.435213 -1.9505788 1.3100927 -2.2310605 3.110816 -0.32979307 3.4697962 -1.5599198 2.8143725 -1.7278253 -3.891616 -0.0885095 -0.77109325 -2.6340582 11.57843 12.48251 10.635181 2.096579 -5.115939 3.2462423 5.0418434 -0.59734213 -3.77606 4.5511546 -2.5878332 15.471954 -7.2598567 -3.1610157 -8.42618 -2.810346 -0.05113758 -2.1014268 6.150232 -4.716557 0.846691 -8.4439535 1.8345525 -2.8168998 -7.519701 -7.879915 -2.7007601 7.1277127 1.7008412 -0.21383616 -6.5 -3.5176272 7.5478888 -3.6148183 -4.0019703 -1.8401198 -4.2382364 12.002837 -6.405795 3.7431045 2.0701678 5.1962786 8.129014 2.326 -3.1575465 -9.875697 -0.6028768 11.717863 -7.5192266 11.114029 6.880375 2.9251983 3.6975381 4.507399 1.118843 -14.489906 5.5625143 12.685742 5.3998017 1.6559008 -4.4510574 4.920612 9.341176 -0.45220926 -1.1751949 2.6862566 6.34053 7.830579 -8.233672 -5.56297 6.2301035 -8.213815 0.78718466 8.04434 -3.495015 -13.860993 0.6822273 -2.4313128 -2.417538 5.361428 2.3946915 2.1777933 -8.770971 -0.40369487 -0.9783969 -13.400358 -2.7495923 1.9171901 -9.791947 14.3590555 3.4022818 -4.0398417 -4.649608 -3.4549572 -2.5683987 10.839022 -4.678078 3.917727 -4.7841845 1.1913626 0.51210487 -3.3905532 4.068426 5.4741445 0.47546992 -5.454555 -3.2909484 10.469974 -2.415703 -7.4158087 6.6756854 -2.5791895 0.97951764 14.860516 -1.2370663 1.5106263 -4.654671 -6.534528 -3.031575 2.136989 -5.088717 -0.77076155 0.1558232 8.0194235 -8.823476 2.1042895 2.032384 2.1566656 9.609465 2.877324 -3.3606746 8.178668 5.5533338 0.70363116 7.8483377 3.3986797 6.0495663 8.147089 1.7444161 0.46499795 0.7766067 -5.734997 -0.31514 8.0989065 -16.613228 -10.192963 -7.9281106 -7.222948 -3.0789433 6.800414 -9.076065 2.8033075 -4.343524 -2.749475 7.7656336 5.9293427 -3.1719475 -0.6687954 3.4287124 -1.8739238 2.6312995 2.0628412 -0.60083854 -0.5269126 -12.674824 -10.605766 2.3347535 -3.9007847 -4.3382535 8.384449 4.8294716 -7.9060383 0.22232386 5.5811033 6.755264 8.99447 -1.740688 -7.520268 3.20775 6.8269496 -7.4559474 2.6160903 -9.974847 -4.8388486 -0.5035779 -10.579323 6.8386884 -11.795819 -4.897631 -5.0028663 -1.1013945 2.7162216 6.3042307 4.4289193 -2.1290133 -1.2330905 12.785959 15.726439 -9.174051 1.9765253 3.9448314 -6.6694155 -2.919694 -10.986353 -8.792608 -6.9433312 9.774112 3.8464673 -6.6161304 -0.698301 -1.4761287 4.6085954 -0.8278188 1.7440348 0.18860601 10.9298725 -5.50055 1.906501 -6.9577956 1.8311646 1.2717265 -1.2142903 4.919833	CCT251545 is a chloropyridine that is 3-chloropyridine substituted by a 1-oxo-2,8-diazaspiro[4.5]decan-8-yl group and a 4-(1-methyl-1H-pyrazol-4-yl)phenyl group at positions 4 and 5, respectively. It is an orally bioavailable inhibitor of Wnt signaling (IC50 = 5 nM) and a potent and selective chemical probe for cyclin-dependent kinases CDK8 and CDK19. It has a role as a Wnt signalling inhibitor, an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a chloropyridine, a member of pyrazoles and an azaspiro compound.
121596195	-12.900279 28.95882 1.3289019 1.8702092 7.671573 -104.53819 4.5999393 10.135443 41.88598 18.470098 18.604017 -29.569092 -39.937656 27.326157 37.284943 -26.739204 6.0820765 -29.690004 -99.36059 54.731915 -49.81417 -55.10463 -33.462452 -28.684792 -30.169573 1.6951759 4.478871 29.428146 -19.037283 -16.085468 -8.486648 -0.63353187 9.7498 52.108047 52.395714 17.67731 -22.302309 48.45982 4.3410463 -5.600184 -38.335682 18.841698 2.56436 14.9945545 -23.74887 -2.6653497 15.426437 5.4925923 -17.19969 83.4747 28.805756 7.091595 48.736084 24.310879 45.02038 20.415806 -34.123257 36.83549 -24.197126 -15.026106 29.112032 -24.907318 -1.4030563 16.57109 -43.64757 6.6835456 22.20466 19.402283 10.161328 -17.593992 14.30538 2.6452832 -29.152153 14.610793 -8.464661 -41.62991 -77.765305 59.192505 22.163044 35.60595 -20.932604 -40.557487 -20.353153 21.93198 18.180483 -19.527637 0.79290175 20.627024 37.097904 -8.571891 -3.311676 -11.065263 -20.603796 23.899298 -7.503776 -15.874308 55.490746 -12.166778 -4.783195 -2.9314532 6.3456564 0.21480753 -63.172905 7.4404244 34.85588 14.042242 -19.491713 -17.14346 12.211054 17.154335 -63.985302 21.347927 18.649801 -13.113587 48.53762 -26.991928 -8.980786 27.732418 29.538021 55.10843 48.26361 12.436148 -51.91609 -45.244698 44.78755 -67.13808 77.564926 20.709803 -44.56352 32.168144 5.7733855 1.5402524 -37.50403 67.699646 72.90997 15.256177 37.260483 -27.103191 52.051907 50.667152 -35.851448 -8.444058 11.015981 11.903808 101.328995 -26.408787 -38.272606 64.99988 -35.14586 1.4210175 47.52209 -8.286334 -8.66499 -6.8399506 0.31630197 29.582956 69.09475 21.353533 65.82391 -11.651571 -63.75395 3.1777663 -46.040745 17.7577 21.977003 -18.900229 108.423935 26.424044 -56.61689 -17.334358 46.1506 40.892483 41.184807 -8.886418 -9.952497 9.963102 66.63638 58.524662 -16.71907 -8.573183 -34.122982 34.234665 -47.77408 2.2050838 12.373962 8.143221 5.949891 -23.70751 20.799402 -1.7035489 38.750507 31.01992 28.872366 34.18659 -4.180617 5.6717153 31.584345 5.538341 -1.1950623 -1.459345 -16.82105 -36.366894 42.914528 65.49064 24.315617 11.776447 -6.92614 9.827066 8.005701 47.589928 -11.103858 -7.3881764 -32.17135 -7.5542693 0.9354211 28.834606 -6.050345 -15.707833 2.6650026 -25.569042 -24.0173 -11.201334 -25.148117 33.37051 -13.206517 -50.449135 -25.408945 27.062328 24.129025 21.474234 0.06336185 39.170887 10.825413 11.635567 -7.830587 8.260622 45.11262 0.3121435 -62.86323 -25.780642 -8.389295 -13.448662 -9.176026 0.20879878 14.185898 6.110935 33.243744 -39.51981 -22.11952 -13.510936 9.732348 24.644531 -11.886613 20.238102 -0.42196512 26.99477 7.928153 -60.12668 -16.112705 9.137782 -17.129658 -26.105385 19.222763 5.5458255 -0.09270103 -34.66798 21.337473 28.537453 30.392572 9.158982 7.035596 -4.984497 7.9245 30.663006 73.90588 37.610443 -1.8289628 -30.017042 39.97626 10.638784 -17.353184 -20.13511 3.486256 23.310215 60.40674 -49.59997 -0.276241 -17.262846 62.470333 15.669076 47.272068 -41.653893 74.03059 -15.22309 9.414378 -53.19989 -16.169088 -20.34421 50.048218 17.007107	Alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-O-pNp is an amino octasaccharide comprising four D-GlcNS(6S) residues, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is an amino octasaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.
86583384	9.678173 17.798174 8.006863 -21.945671 7.504229 -30.494091 -8.180221 22.388624 -7.693816 13.982268 17.867973 -30.36672 -2.0496888 -7.3422003 -1.9527674 -19.449463 -2.0742922 15.008071 -46.48451 4.7299824 -22.54695 -20.47925 -4.5729384 -45.99488 -14.8204975 25.448225 2.2898216 31.744457 -21.726692 -19.655396 3.1960347 -18.50638 -1.2792428 26.004147 32.057365 15.720905 -21.78638 55.835976 -6.0972843 23.882051 -16.826752 -23.964216 -1.309126 -5.3037114 -35.68022 -3.7867174 -9.2936735 14.582234 -3.967467 37.05533 29.238262 9.989051 26.541313 21.943909 25.546268 -22.746178 0.5844136 -1.1516614 -2.7916028 -8.949282 -3.4254391 -40.754562 -0.7208 45.417076 15.3426 2.7330854 -0.9278359 -1.8307328 14.592585 -10.735023 -1.9057055 -6.7014527 -20.751148 25.671694 -6.578347 -4.799125 -18.109634 29.927708 3.7873154 8.815379 -28.315483 -11.970805 -2.4087517 24.817015 10.251296 -1.8086673 15.075163 14.217902 44.744637 -23.021748 9.114322 23.997229 16.367897 0.14861973 1.5665509 -9.598301 18.043806 -2.1723504 20.386776 22.654766 20.737318 15.019634 -26.989712 -0.31605542 -25.625378 22.489399 8.00966 -0.9894505 13.42356 34.171993 -21.363316 26.782063 -21.510033 -6.158283 14.037224 -6.139802 -5.6372924 15.675069 27.821003 37.439465 46.045563 13.563898 -32.351757 -9.243596 17.345312 -62.695427 35.17895 36.5157 0.9382793 26.749823 39.19032 -23.996542 -18.937227 27.408766 37.545506 -2.4034812 23.53216 8.3913 49.696033 9.107216 -29.852072 4.9147124 0.41247562 16.028227 53.75111 -52.721096 -23.019297 46.801426 -33.660103 7.000354 19.34028 2.3023512 -24.83054 8.090457 -19.700521 19.582941 33.224724 41.281944 62.245396 -3.493544 -47.49721 8.531653 -27.448368 -22.209764 28.346783 1.4918028 40.349148 38.183247 -26.49285 23.851604 23.875471 37.846188 -0.34528187 3.7644174 -11.047402 -0.71575105 53.28157 26.959543 -43.43251 -43.811417 -1.8969048 9.95728 -23.335814 4.8769135 25.083202 13.467271 -5.687374 -2.0367293 19.942781 29.567326 11.634842 47.19703 -6.9109817 6.113791 -1.7155805 5.2462716 5.852298 25.077213 17.404501 8.580244 -26.87203 -9.420251 17.25185 24.148241 10.442997 -25.842203 1.9695721 4.4359474 -0.31499618 13.323123 -15.953462 -7.0967183 12.266506 -34.92553 -1.8281901 2.0142608 -26.187336 -9.168897 31.19829 -15.350911 -14.864192 18.412971 -21.203085 22.324223 -62.32008 -0.1001139 -22.640272 4.4490604 -16.925978 27.927004 1.7675464 10.746698 -16.129894 -15.287787 0.40648976 7.145571 49.954674 0.7109751 -24.670534 0.4050535 -5.706307 -12.805387 11.588495 -8.243062 14.300566 12.438564 15.204841 -15.492667 -15.680588 21.352262 20.216595 -1.7837644 -10.315965 7.142732 6.9883275 -1.5946344 17.153101 -36.61578 -26.923487 -12.877793 0.6025841 -23.798319 1.6571736 -17.05924 21.127275 -6.275901 2.2865698 -18.857475 30.061703 -8.76393 -16.888304 -15.075997 8.584253 12.96606 13.133647 43.64651 -16.067064 -22.028322 31.86932 -11.608697 -19.277111 -8.889755 -12.001218 -6.9558554 35.880203 6.6304383 6.049905 -9.838715 30.006886 21.06569 34.391884 4.4100246 33.780678 1.1733246 16.772696 -34.07345 18.27296 -7.101481 20.891731 21.713545	2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose(1-) is an organosulfate oxoanion that is the conjugate base of 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose.
73416263	-2.2655249 5.3477006 -1.6224355 -4.1684766 -1.7294493 -7.6931024 -6.753673 4.06922 -5.0033326 3.4752343 6.8813305 -6.6557 -0.5381254 6.770154 4.1728177 -4.0335717 2.6300702 -0.043708988 -10.468242 2.6540298 -5.455515 -4.1927557 0.20043996 -5.31652 0.3027911 -1.9640445 -1.0539399 7.7120724 -1.4881046 -6.094218 -2.767479 -3.5557737 2.5505104 1.2296836 0.6400343 5.552921 1.6030862 2.8782964 -0.021640837 2.2038825 -2.4919233 1.1874454 1.2953275 -5.1411023 -1.9546432 -0.6436202 7.549095 -2.6292953 -0.9166786 3.6075943 7.9793515 0.7836886 3.0921216 3.9789574 -2.4757855 -1.0531135 -3.188322 -6.052285 -4.7108493 -0.13496143 -0.9466129 -1.0055519 -0.2194765 0.793867 -2.2469554 4.452231 0.976205 1.2021154 -1.1694026 2.8688772 1.3596653 2.506658 -3.5983677 0.95619357 -3.3352933 -2.4720943 -4.3487377 7.823975 5.8946795 7.4260025 -0.03603059 -4.5594172 0.85345185 0.89259905 -0.97217655 -3.1166291 1.7642698 -1.9020504 7.8691297 -0.24290353 -0.741271 -6.84232 -0.891487 0.9078604 -0.2829833 2.789732 -0.27626368 -0.27193716 -6.4620442 -0.71548086 -1.9608288 -5.1224422 -6.0541644 -4.6637993 2.3180096 0.48132753 -0.15523332 -2.6234624 2.6502376 -0.5947786 -3.6708338 -4.119873 -5.3718085 -1.4544303 6.4613357 -3.6756191 2.787329 0.8801467 1.4776964 7.138451 2.6985474 -0.7267353 -5.195528 -2.426363 7.070722 -7.2794285 4.5541162 7.1201124 -0.7270341 0.21808404 6.727178 1.0875047 -8.748593 3.0371606 7.3307257 3.362363 -3.524303 -7.0570626 2.3931634 5.0223317 -3.5143886 -1.5254729 -1.9835874 6.775064 12.300414 -6.8796268 -0.25088584 1.8515484 -5.536589 -0.59081733 8.766942 -5.8180556 -15.19401 2.8892906 -1.438756 -1.0523608 4.5601134 -0.023354828 0.5001301 -8.017067 -1.8461773 0.4026919 -2.5122623 -5.3885064 6.314851 -3.3989017 10.724889 4.9854736 -3.6059973 -3.127345 -0.5348967 1.1088405 6.4534926 -0.69334036 2.36501 -3.1602607 6.8689876 0.38189727 -6.287456 -2.0446424 7.6178403 -1.8708205 -7.6672916 -1.4737036 1.8578482 1.3525814 -8.9352455 5.351838 -0.25584072 -0.05239538 7.005123 0.9052863 -0.24745446 -2.0397553 -6.6274686 -2.8050754 5.7601314 0.009691879 -2.050864 -0.6269914 -0.809611 -9.863023 1.6754166 5.070388 0.7166113 -0.0527796 2.0262873 -2.8974273 7.061364 2.9945056 -1.8403575 7.21581 1.3113252 1.5210345 4.9101334 0.25416213 -2.3011556 4.1859007 -0.66393435 -2.6043024 2.0473292 -6.434533 -6.0340624 -2.8964903 -8.634034 1.506774 8.169816 -2.4345243 1.098682 -3.051762 4.0581384 9.430163 2.801259 -1.0026305 -2.0610278 -2.0474718 -2.8985007 0.11400542 0.26462358 -2.3991938 1.0697609 -5.7665615 -5.6349797 -0.83254766 1.3155457 -2.369049 3.155396 1.0638634 -6.702345 2.2312884 2.2519777 6.5185246 4.8463154 -0.87281424 -5.1159525 -1.2385715 4.925331 -3.7091336 1.6720552 -6.874932 0.22234857 -4.928247 -3.2254958 4.2261004 -5.5836897 0.60516536 -2.9210875 1.4891263 1.9322486 4.468327 3.6570425 -3.142254 2.2392004 10.964421 11.546192 -2.08656 4.1099677 5.0095806 0.0024050772 -2.0697317 -10.1022835 -6.506258 -5.8143125 7.2398195 4.9584513 -2.605365 4.3763127 -0.38812548 6.261863 0.7479919 4.2468 2.5857296 6.6334257 -4.6964455 2.7444785 -5.5144157 1.5932919 1.7114825 2.4701738 3.9623625	(S)-warfarin sodium is an organic sodium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin sodium, an anticoagulant drug and rodenticide). It contains a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin sodium.
5318088	-2.2716544 6.659633 -3.5093946 -4.2003245 3.130734 -14.493859 -8.256331 3.1124403 -4.9816904 3.599713 9.463471 -11.033663 2.4530432 15.782972 11.237337 1.9871491 7.400175 1.3382121 -15.336239 7.4770665 -5.540512 -8.384081 0.7057725 -11.944703 3.5285978 2.626737 -0.2171604 13.718394 -2.769953 -1.6774943 0.5908483 -3.7738547 7.302782 6.830435 -0.34582627 2.5902157 2.8975668 2.7312415 -1.7662565 -4.7271757 -5.7421284 2.9752667 3.178845 -9.029249 3.3770998 -7.4468265 12.13843 -6.7994127 1.8014771 11.097152 9.317855 -0.6468309 5.6071377 3.5418153 -2.1071577 4.464966 -12.009371 -5.49004 -4.722976 -1.3902881 -5.9649353 -2.217413 -4.5616565 2.913343 0.7820092 -3.9190047 1.0242608 2.8052156 -3.5794506 5.0305595 4.102036 2.6629028 1.1128715 2.0307515 -1.8488932 -8.102904 -11.773492 15.817129 13.636213 8.270963 4.993436 -5.835656 0.37017602 -1.6366878 0.23343596 -4.1238236 0.46874464 -6.812379 15.933505 -6.265328 0.098083675 -11.834767 -3.113181 0.22497518 0.7519269 1.8925246 1.2191967 2.4180508 -10.4144 -1.320892 1.2901065 -12.919961 -13.202519 -2.4987707 12.2860985 3.4496365 -3.109523 -7.416231 4.0363703 -1.4901756 -6.911071 -4.5711303 -2.2094848 -2.751636 13.840385 -9.57563 4.632721 -2.7397215 3.4721086 10.74318 5.0764112 0.7345728 -7.9422903 -3.90041 15.357862 -12.758162 7.4326935 10.472471 -5.476635 3.4718728 3.3938487 2.1913676 -12.477828 -1.4013888 15.619265 10.008371 -2.1647568 -5.6984363 4.2239146 10.13597 -4.503204 -1.9370258 -0.20326816 7.0665464 16.269695 -10.371951 -1.794717 1.1187098 -12.797859 4.0392985 14.269948 -6.363337 -21.632488 3.906263 -5.473302 3.0387497 10.317595 -0.32358044 -2.4673285 -14.351367 -4.4716597 -0.46477646 -1.9433298 -5.506822 9.250872 -3.291913 18.57316 6.4268394 -4.644542 -10.867763 -3.5624287 1.5407354 11.866517 -3.3279998 3.5176907 -4.241164 4.382944 1.6200268 -7.0430326 8.016934 7.4166403 -1.3688821 -15.350635 -5.90961 6.9848256 -3.0569797 -7.9458756 0.67990553 -1.7109812 3.6436193 7.9359794 -3.143981 0.42972928 1.0800258 -12.44813 -1.6531905 8.006546 -3.9643273 -2.0945976 -1.2951095 6.763437 -16.003881 4.6301455 5.169739 1.7175088 -2.4174166 -2.9690456 -3.7970107 8.611383 4.747096 -1.0059723 9.919883 0.76376456 -3.4452715 5.5350595 3.8965135 -1.1018364 4.6676693 -1.9618393 -7.6320677 6.051203 -16.372452 -9.2373295 -3.719499 -9.996303 -4.3149953 8.075529 -4.7485943 0.14649945 -5.961509 9.100944 14.399084 6.224113 -2.034288 -6.6678953 0.3900587 -5.59207 3.327152 -0.08396548 -6.1776237 0.024584189 -9.875638 -8.357001 1.4570968 1.1925713 -3.7893775 3.1076934 -1.0901269 -3.5869892 1.6518865 2.724901 14.584873 2.5857432 3.6526256 -5.413082 -0.25867712 6.04722 -10.121885 -1.4738128 -8.131105 -2.645864 -6.6781716 -7.852395 4.687397 -15.559516 -1.7661037 -1.424749 1.7240977 0.80870605 8.835969 3.710445 -5.2419987 -1.269966 16.324951 15.037872 -5.9731894 6.7103186 9.327722 2.0823379 -0.25374508 -15.531778 -11.893249 -7.7259984 11.096122 8.838549 -9.481137 3.9788537 -2.0644639 12.708123 2.409268 -0.65436316 0.34257787 12.471951 -1.539386 2.9161594 -9.409971 7.253428 -7.574769 3.3361638 6.7972207	Ampelopsin B is a heterotetracyclic stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has a role as a plant metabolite and a lipoxygenase inhibitor. It is a polyphenol, a stilbenoid and an organic heterotetracyclic compound. It derives from a resveratrol.
16126804	5.234358 6.864476 2.8061442 -6.292677 -12.319544 -17.687582 -9.940451 -4.8626347 9.590268 10.041562 12.575507 -4.1328173 -1.0242467 11.104416 4.539409 -3.5514512 20.32382 -4.5938587 -24.332544 9.743576 1.0240576 -21.45755 -15.423157 -0.46318248 -15.365075 -4.2063203 -0.078284726 18.986494 0.28931352 -11.139863 4.5497303 -4.967079 -1.2366905 12.552501 19.254364 -3.023857 -3.9233594 15.45518 1.7390652 -4.0558233 -8.027795 12.452082 12.743281 -8.598335 -0.16361731 -10.877414 -2.7871351 0.4835725 -3.5514865 11.226031 15.746084 -13.088907 8.992213 3.339988 9.192176 13.738139 -10.3895 8.711314 -5.926051 -2.8180563 11.852229 -11.4053135 -7.681368 27.756002 -9.370418 -2.015908 9.547496 6.5522113 8.344586 -4.0221767 -8.847523 4.9295397 -16.49599 3.265595 4.0151296 -1.9576014 -17.1774 20.78526 3.037769 14.336677 -10.917645 -3.35647 -1.3004354 16.275484 3.5005996 -13.36397 3.3039253 -6.098862 18.746176 -4.371927 2.9756997 2.4874225 -4.7637105 5.684652 -8.5099535 3.9989078 7.3146305 4.003359 -4.5873804 -8.556301 7.865972 -13.841485 -13.959948 -2.4305706 12.5879135 9.379764 -0.8309858 -20.674524 -5.60592 14.250685 -6.2477326 5.8719034 0.9337169 -3.1274378 19.674747 -7.644125 -3.1138308 1.8548452 12.805998 9.767013 3.0436852 3.8620043 -6.195413 -2.966661 14.362251 -27.732328 21.090364 6.9766803 -5.4651446 13.672779 0.25555646 4.499803 -18.297894 17.62829 23.569208 7.364203 4.080463 3.426786 20.390108 17.244585 -3.2321353 -1.3534259 -2.740958 2.3164344 11.955613 -16.186234 -12.00437 11.282014 -9.914303 -4.3533907 -4.0261936 3.8808193 -13.592431 6.2495594 6.377346 3.7434597 10.193112 10.501758 17.12342 -10.181357 -19.600248 1.7666988 -3.3282976 -7.5543017 -7.8351946 -1.382894 30.968176 15.101059 -24.977558 -2.6758118 7.9329796 17.20655 3.2937145 4.2555223 -7.809186 -2.890053 8.51536 14.841184 -3.207168 0.7692519 -9.082459 3.6029997 -19.39048 0.15921408 3.0228848 -0.99607 -14.989425 3.2028267 4.671485 1.4748335 11.228955 5.2510242 2.7164316 -3.4211955 10.268156 0.08826023 19.76108 -1.3731511 5.8125005 8.255321 -0.8319036 4.019873 3.2401261 18.935268 6.316616 0.8540481 13.151799 2.14449 7.4933963 12.049753 0.7164326 -6.1364393 -8.532067 -17.162498 2.6269116 7.084236 -0.55070084 -1.1647196 6.0532103 6.7798786 5.3734627 -7.027874 -5.348414 5.775154 -6.5203733 -9.302568 -6.2321644 5.6398993 5.2990956 9.831737 7.1239448 5.8854856 2.1453385 -1.3330961 1.420177 5.4513493 3.2978134 0.10353032 -16.278759 -13.283843 -2.7275312 2.3970177 -11.839428 1.7706996 -3.9504564 -8.856879 -2.730905 0.17777982 -11.891507 -11.940348 4.268341 1.347825 -5.7199845 0.87760615 4.6153455 12.234161 0.23798965 -9.18124 1.7650286 3.0944633 -12.361407 -3.992694 -2.2733116 -0.36663297 -3.0212388 -7.5543246 -0.1805023 1.573191 8.774011 -4.796073 0.9201822 -7.9738035 0.84804225 15.007513 14.271125 2.2387464 -0.4747252 4.6524034 -3.8389215 -0.4337756 -18.589357 -3.8654854 -5.7211413 8.40727 2.8285174 -9.624936 -11.572106 -2.8562148 13.510058 4.8452573 13.939705 -4.5988436 27.123672 2.4124203 -4.9435954 -23.39213 3.8197088 -6.3423886 7.097985 15.084839	Azadirachtin B is a member of the class of azadirachtin found in the neem tree, Azadirachta indica. It has a role as a plant metabolite. It is an azadirachtin and a methyl ester.
26548	-1.0845742 1.3897738 -0.8035836 -0.9212408 1.6728125 -2.8062136 -4.0676727 0.6615622 -2.410636 1.4095725 1.8130796 -2.6359212 1.9527593 2.7894042 1.0125877 -1.1879728 2.032822 1.6726713 -5.3417015 1.628753 -0.2266899 -0.23338923 -0.28257677 -4.253929 0.6493972 -0.24224803 -0.5770574 3.4407275 -1.8679627 -2.0369732 -0.23792535 -0.8100714 0.9819536 1.2813545 0.7565072 0.6103832 1.049984 1.3250288 0.65643454 -1.1523292 -0.9077088 0.18870525 1.168649 -2.0355155 -2.1433077 -1.8062203 3.4857621 -1.0425333 -0.6810247 1.1855106 3.5120358 1.3916612 1.0109503 1.9434278 -2.8013175 -0.793601 -1.5519326 -2.6045794 -1.2703623 -0.78660315 -2.4516008 -0.81154025 -0.40097922 1.5035641 0.26462698 0.8732378 -0.46396568 -0.92997915 -1.2447295 2.5532908 0.6851119 1.6687379 -0.7817607 0.8111968 -2.786487 -0.5994507 -1.8601887 2.139994 2.8288593 3.3982506 1.2929304 -1.1704481 -0.23578346 1.8842434 -1.6493273 -1.1255689 1.6409584 -1.0107317 3.9493546 -0.6000799 -0.63801754 -4.066711 -0.9690388 0.1378365 1.0485257 -0.124113895 0.3138282 -0.4654747 -3.526745 0.98450744 0.68664074 -0.8019942 -2.3277855 -1.0038141 1.2853358 1.6670227 0.9666056 -1.2887552 0.26091087 1.1923169 -1.3713633 -1.8864603 -1.993791 -2.0661104 3.0328622 -1.6883138 2.348864 0.47139305 0.21103998 2.7677062 0.84168255 -1.433774 -2.0952284 -0.6152723 3.7017996 -2.7563152 1.9853289 3.15579 0.69199324 0.9333359 2.2890043 -0.6604954 -2.7723553 -0.05589938 2.894655 0.9281765 -1.4542472 -2.167705 1.2639395 1.4883417 -0.94683284 0.39941895 2.2162778 1.6039239 4.7941747 -3.4301107 -1.801188 1.3557355 -4.231959 0.91389906 3.9167128 -2.69045 -3.8480604 1.2085595 -0.8949189 0.99475586 0.70089614 1.1886283 -0.43498755 -1.9514636 -0.23711354 -0.41289964 -0.3562293 -0.76635015 2.826809 -1.615232 5.2867603 1.883756 -0.0584701 -2.610282 -1.4333069 0.22262034 3.826892 -1.7643476 2.0724218 -2.3011987 3.0026484 -1.4935414 -4.4831104 -0.59184825 3.7096262 -0.43082297 -1.7085383 -1.5351554 2.5093958 0.41518566 -3.3130722 0.43562716 -0.2728978 0.9567666 4.9790225 -0.77631396 -1.5425324 -1.2601938 -2.7351978 -0.50869435 1.3884612 0.7954967 1.2703424 -0.9812857 0.83788216 -4.5492597 1.1195878 0.17762117 0.4846413 -1.0418935 -0.45180055 -0.8386561 3.0956593 0.5233258 -0.8551455 4.1762767 1.0877284 -0.22817692 2.8324983 1.5608623 -2.2227669 2.628111 0.8760197 -1.4546685 1.545508 -3.761195 -2.8164678 -1.768743 -3.5705638 1.4748552 2.0268688 -1.3164613 -0.36974412 -0.118302405 0.3583951 4.795622 -0.20047806 -0.542426 -1.829887 0.8170079 -1.3294953 0.6001552 0.34107012 -0.84623694 1.2923331 -2.7934463 -0.38015646 -0.23751381 0.017296597 -1.2979664 1.4486591 -0.74003005 -2.4448571 2.3030186 0.48768067 3.0359178 2.2222078 0.36438495 -1.7456033 -0.2652787 2.02868 -3.7538984 0.37451494 -3.3037815 -0.73801965 -1.3649602 -3.1028895 -0.27760434 -2.1729999 -1.4173338 1.0193692 1.3042767 1.1698499 0.9960605 1.119916 -0.7438193 0.012237333 5.92539 5.467416 -1.6042179 1.6632253 4.2134624 0.23452356 -0.35320935 -3.75979 -5.1018043 -4.164448 2.4401004 2.1795766 -0.7515185 1.820432 -0.8375397 2.6445434 0.54700327 1.9805698 1.5960484 3.6260557 -0.4443494 0.68440545 -2.7527237 0.96119 0.51060754 1.9124439 2.3244548	(4-hydroxyphenyl)acetonitrile is a hydroxynitrile that is phenylacetonitrile substituted by a hydroxy group at position 4. It has a role as a plant metabolite.
136168433	-2.1023421 5.9663124 -0.27000988 -0.8398801 2.101141 -10.015367 -3.6998446 3.6567204 5.7135987 1.8075223 2.248669 -7.1845045 -3.4456584 9.958063 3.3355174 -0.10016517 2.444467 -1.4390671 -14.686431 4.7902565 -6.3081164 -6.0835733 -7.670489 -2.6206982 -4.7254353 0.46839726 -2.2737014 4.0144663 0.6851664 -5.364799 2.2719321 0.43117473 2.4069874 2.3116708 8.663115 0.22069189 0.50076747 4.0264974 1.7360792 -1.8297307 -3.7622614 0.23321334 -1.552913 -1.1628819 -3.7947993 -1.1979146 1.655128 1.8653703 1.3218378 5.5769906 5.4555 -1.9447725 4.4364963 2.5429318 5.3507113 -1.8821554 -1.3410646 -1.1366675 -3.5169816 -1.8435565 -0.75067884 -2.0893018 2.6216846 1.3166865 -4.5119977 0.15361664 0.6771753 3.2279198 -0.3023165 -0.6102772 -0.21393825 1.0192868 -5.453436 0.0973756 -1.4891883 -0.5016504 -6.6489067 5.218166 2.4937735 3.9301167 -2.771742 -3.0193334 1.7823875 5.0418453 -0.007716313 -0.1011502 5.8930063 0.7126882 3.619396 -5.127397 -2.4004843 -1.6651694 0.68074226 -0.57473785 -2.0781317 -0.20945656 1.6203586 1.494622 -1.2967077 -2.0022514 -0.1723293 -0.9190236 -6.5792584 0.62715745 6.6872497 -0.90809435 2.727613 -0.20046706 -0.37336275 5.541667 -3.8123872 -0.7949035 -0.4514805 -2.3277514 7.355629 -3.9962518 1.2900671 1.9445775 7.9509773 4.867678 5.935736 -0.59901685 -9.258364 -1.3593849 5.529377 -7.1310706 11.769199 3.203214 -2.1830342 5.587654 2.3626835 1.1606961 -7.8489084 7.1118207 12.904647 2.802435 3.1359048 -2.6897194 8.400094 9.988663 -0.13482435 -2.2905133 3.2928057 5.162741 9.600556 -2.719538 -3.4732277 8.482725 -9.17343 0.09433366 6.057969 1.1436759 -11.567782 0.75122464 -1.6613797 -0.41772622 9.23129 3.467482 6.7051125 -5.3706517 -3.570004 0.8639956 -8.212872 -2.5475466 2.3455844 -6.340688 13.658675 3.9515 -2.9202106 -2.0652282 1.3346075 0.23455638 5.9450016 -3.73026 2.2527082 -1.4796683 2.0813205 1.1069983 1.8248069 2.3234878 -1.3295338 -0.47225633 -1.1891979 -2.6388767 5.221335 -4.646915 -2.0076976 -0.7754197 -0.7825037 -3.3542635 8.867001 0.5167445 0.05016437 -0.22712593 -2.479058 1.6665454 -1.5225209 -3.3228815 -0.39117557 -0.9240808 2.8643794 -4.0440087 3.6787472 6.0361814 0.8316581 2.8261635 1.3696743 -3.9784515 4.0108466 4.4346147 3.0278506 2.9165134 -0.4280033 4.396737 0.6683255 5.8297653 1.9915475 3.5050433 -1.1947497 -2.9333575 -0.20899627 -9.484945 -2.79676 0.37235302 -4.342675 -5.336742 -1.5593514 -3.8190155 3.3380911 -3.701033 -2.0327933 2.922495 1.0241263 0.08924187 -1.6071321 -0.11860897 4.403494 0.7663927 -0.9219092 -2.2588263 -0.116642855 -5.5303807 -5.524809 -0.5624299 3.8117132 -0.06762953 2.3479815 -2.105626 -1.9173561 -2.827203 5.058227 4.217245 1.0816727 1.707809 -0.06217578 4.6055946 0.3277044 -9.130301 -2.6111906 -0.8040385 -4.1015043 -1.7432292 -2.0238333 2.828775 -1.9977398 -0.8960647 1.9840759 1.6585393 1.4294155 0.8268888 1.4249171 1.2371044 1.8275551 1.3667456 8.458945 0.9812455 3.0301435 -1.8369594 -0.26367924 0.8385927 -0.3645779 -3.6653724 -0.6647233 1.243868 3.5557475 -5.3878827 -2.7743013 -3.8798378 3.9746845 -1.555146 1.7564046 -0.7081618 7.2236223 -3.3861418 0.18247631 -4.7876024 -0.9493528 -0.7295347 0.041532576 1.5061079	5'-deoxyinosine is a 5'-deoxyribonucleoside in which hypoxanthine is attached to 5-deoxyribofuranose via a beta-N(9)-glycosidic bond. It has a role as a bacterial metabolite. It is a member of inosines and a 5'-deoxyribonucleoside. It derives from an inosine.
5280619	1.5793227 6.600584 -3.4566202 -0.46483248 -5.506874 -3.9260528 -4.0865197 -0.15577531 -3.4602754 2.5456011 6.1037645 -3.5603206 4.1176667 9.500305 3.5921752 -2.5441878 6.020285 -0.28582245 -8.31632 7.9341927 -4.606076 -0.925863 -2.9093213 -5.391154 -5.8198733 -1.7288756 -0.7274358 9.698404 -0.9530828 -4.639271 -3.5601451 -1.4136883 3.5390325 5.909263 6.9419703 1.5666573 1.7493895 2.3584123 3.19541 -1.012979 -1.2112645 2.6760867 3.1389081 -3.464219 -1.5563937 -3.245205 5.771595 -4.227068 -0.91987514 0.79531395 7.346262 -3.753065 2.3398755 3.8156223 -0.142936 0.8601824 -4.551703 -4.995216 -4.336215 -0.6230626 -1.1658599 0.5769521 -3.2081265 7.214305 -3.4961982 4.193694 -1.6537502 1.625296 1.7884061 -0.9486625 0.16213754 6.160785 -3.7584608 -2.5742707 -0.73982155 -1.9575536 -8.312313 10.228298 4.59661 8.473479 -1.0989492 -4.1495337 1.1590788 6.190475 -0.5309623 -3.8056118 -0.6818388 -5.807753 10.072864 -4.025609 -0.8588895 -3.8828526 1.0151404 1.8197882 -1.2356256 3.2435992 -0.04152473 -3.1475525 -4.9750953 -1.4996282 1.4278246 -7.2633986 -7.0081286 -3.6127002 4.8959365 1.6897873 1.2873496 -6.1148868 -2.377983 5.0070753 -1.1618253 -1.786052 -4.284643 -2.1412947 5.194022 -3.206479 2.046013 0.552988 4.046082 6.3403106 0.82837224 -1.0315566 -4.8412004 -0.88161314 7.1020637 -10.292101 7.9364605 3.8464165 0.1715565 4.3109884 7.0273867 -2.6058824 -11.287218 4.2346835 8.962618 2.351873 0.8740569 -3.1383955 4.8544464 7.192035 -2.4800112 1.8479387 0.7087599 5.5244102 8.227716 -5.0604615 -4.721787 4.9611964 -4.01682 2.3680654 3.5657475 -1.5583208 -13.128559 2.4251268 -0.82884467 -1.0432589 4.323618 3.0268009 2.564452 -8.805533 -4.751438 2.1710892 -3.5929835 -2.1671948 0.902737 -6.754856 10.810978 6.1392956 -4.7548246 -0.14580557 -3.0790074 0.41065702 3.7673082 1.1215506 2.1545546 -1.2769399 2.7233865 2.2789817 -0.3750952 1.4725502 5.381516 -0.04012365 -4.9129753 -2.195583 3.9527245 -3.209035 -9.443418 2.5927877 -0.8055456 1.0526732 8.66303 3.8433342 2.620405 -4.308246 -2.0501306 1.6174576 8.755841 -2.6306124 1.6399218 1.4305516 3.8429585 -4.824483 4.8644624 4.1085324 2.2067018 2.1941783 1.7395864 -3.0139427 4.436397 4.579079 -0.24045274 5.9304757 2.0140586 -1.5174935 8.912208 1.5398587 -0.94303495 1.4011108 0.12598678 2.6006114 5.2869844 -6.799257 -2.8817935 -1.7720237 -8.537702 -0.33690694 2.2107542 -4.228971 1.0829552 -0.8400692 3.5748355 5.120742 4.3270535 -1.4477938 0.08382318 0.05066944 -1.8227149 0.88134384 -0.022734527 -2.0283988 0.3022087 -8.207063 -5.1076555 0.28603554 -5.055667 -3.221667 3.4306738 1.3090305 -5.1089783 -0.069054194 2.6461005 3.585758 5.6780586 0.5712154 0.019607536 2.7749386 3.386404 -5.6742063 0.0422678 -5.3998036 -3.405329 -1.3638995 -8.966205 1.0763702 -8.015999 -1.0391327 -0.6422997 -0.51753825 3.6030025 2.3263326 -1.7024254 -1.3732677 2.4678605 8.27829 5.5853877 -5.007563 3.3467 4.66297 -0.9605753 -5.775582 -9.104946 -4.069685 -6.836557 5.299406 3.085248 -4.954197 -0.8918271 0.3170597 4.2778497 0.4538409 2.0312598 0.7891717 7.527032 -3.0432427 3.3552387 -2.8899949 1.6317337 -0.52454376 0.7603509 4.338694	4,21-dehydrogeissoschizine is an indole alkaloid that is the enol tautomer of geissoschizine, which is also dehydrogenated at the 4,21-position. It derives from a geissoschizine.
157586	-2.0625768 4.140881 -3.1256478 -2.6587522 2.933867 -5.497586 -6.669642 1.3541857 -3.3271797 -1.0093696 4.828632 -4.4210305 0.18065715 5.218226 2.9607453 0.0588834 1.6335826 0.56115395 -8.549038 3.8560896 -3.998865 -2.6781397 1.87548 -4.93526 2.0823722 -0.7141189 -1.7939922 5.0662246 -0.23903812 -2.3957615 -2.145883 -1.9319247 4.8514967 3.2309556 -1.3295827 4.8029513 2.2667627 0.699493 0.67437226 -1.2920202 -2.6382334 0.2729369 2.2542892 -4.8259406 -1.3343912 -2.540768 7.1252956 -4.770336 -0.92642075 3.0901787 4.654917 1.5634657 4.459426 2.2877564 -1.1484427 2.1849527 -4.6763625 -4.2860813 -4.841539 -0.22123699 -0.923644 1.0182633 0.04122345 1.6681336 -1.1189866 2.158825 -0.21734884 2.2632928 -2.9683585 3.6680603 1.5473506 3.583943 0.68859535 -0.19783111 -1.470288 -1.7541468 -1.8060836 5.4387174 6.6739583 5.808933 2.7403584 -3.0786445 0.46356952 -1.8426311 -1.7133948 -1.4731209 0.6051773 -1.3949375 6.4593487 -0.88544303 -0.4052673 -6.370649 -0.1367464 1.6798275 0.86090183 2.2380223 -2.2571065 1.6738119 -6.8810267 0.5860406 -0.020194191 -3.129777 -5.5006647 -2.5868027 3.9795601 1.0682592 -0.68556094 -2.2260244 1.3472573 0.008478254 -2.2565825 -5.0597796 -2.5477293 -2.9984236 4.6553764 -3.5789394 3.772005 0.999558 -0.83225644 3.5715964 1.3661292 -2.700191 -4.285833 -1.3906641 5.5483294 -2.9178474 1.7235961 3.41108 -0.11513461 0.06795666 2.7929573 -0.044204988 -6.1466823 2.1390638 5.12214 3.912638 -1.8615557 -3.5654135 1.1703526 2.9123247 0.07522882 -0.20386477 -0.26312938 1.4296838 6.988069 -6.320065 -1.7188684 1.6531495 -5.9386263 0.7174836 7.660846 -4.425705 -8.613152 1.6694018 -0.8949324 0.3828296 4.0738745 -1.1148778 -2.7818804 -6.0785832 0.61658084 -1.1294534 -3.0792043 -1.9709291 4.0162344 -2.9665942 9.86576 3.1594293 -2.6772568 -3.3155363 -1.8571275 -0.5008547 6.2613044 -2.090423 3.1694574 -3.8166966 2.741077 -3.637684 -4.3525777 1.0643852 5.5717397 0.55181146 -4.7923255 -2.5388212 3.8965833 0.871107 -6.4103193 2.3670278 -1.8942993 -0.052908532 6.600039 -1.1643862 -0.757965 -1.6733087 -5.8945456 -2.3167076 3.3923473 -2.3039732 -1.7892706 -1.6322713 2.668366 -9.154888 2.4313397 1.0580082 1.2737216 0.74112946 -1.4335542 -1.3767924 5.4106245 0.585167 -2.9910178 7.214719 2.3638575 1.0736439 3.8731422 0.74964935 -2.341524 1.1097298 -2.137107 -2.4795463 3.462085 -8.576509 -4.884291 -2.6718717 -3.954288 0.1796326 5.094555 -5.499554 2.0998755 -3.2218556 3.8529496 7.6890306 2.944048 -0.71956724 -2.949585 0.15580349 -1.5257802 0.631585 -0.46398428 1.0445634 -0.74113375 -5.243941 -2.1293209 2.1869674 -1.9266573 -2.464313 3.9867306 0.17929542 -4.2039576 0.9927139 0.32753497 4.9620385 2.6584587 -1.7171894 -3.8372803 -1.663539 3.7534702 -1.829203 0.66280603 -5.3308363 -0.80441016 -1.2021003 -4.4750323 4.0182605 -6.106449 -1.9532063 -1.9229167 0.5632137 0.64790106 4.153503 2.6685913 -2.5311303 0.5344856 7.2235327 8.80793 -4.4911814 2.6614258 5.2865133 -0.9776448 -0.094213024 -7.3392878 -6.693324 -3.637527 6.0330176 1.6102837 -0.7391185 4.3875217 -1.1580899 3.6719027 -1.142444 0.63475853 2.930778 3.4899251 -3.3839912 3.5869713 -1.170407 2.5447488 1.8784488 0.08382799 2.891202	2,6-dichloro-4'-biphenylol is a member of the class of hydroxybiphenyls that is biphenyl-4-ol with chlorine atoms substituted at positions 2 and 6. It has a role as a metabolite. It is a member of hydroxybiphenyls and a dichlorobenzene. It derives from a biphenyl-4-ol.
86289632	-5.453504 13.901134 5.0515103 -2.229133 -1.6378152 -38.72099 3.80181 -2.2870677 24.107084 8.721064 -0.073839515 -7.300512 -18.939886 15.88026 11.133448 -4.4439807 12.572508 -17.040337 -48.905773 20.980227 -10.859955 -31.657225 -20.7363 -7.9063754 -19.028254 2.279158 3.6144342 15.261007 3.8673024 -12.7151165 5.6242814 -4.541772 3.1567602 17.077112 35.212284 -1.4511824 -9.945045 21.308456 3.859594 -0.5833937 -19.999926 11.3967285 -4.2172704 -1.3895757 -5.4237347 -3.8982399 -2.9490478 12.623226 0.6402964 41.684128 15.213189 -7.558431 20.058168 1.9179194 31.700747 1.4766248 -9.474344 18.55992 -8.831331 -2.5582647 7.977406 -13.44464 1.1083513 13.602713 -14.083113 1.7784474 10.507171 7.7099767 1.1648566 -14.21216 0.40856993 8.9158325 -23.966309 10.09279 -0.16922942 -13.472137 -37.638653 22.473804 0.20847252 8.063457 -22.908195 -12.294204 -9.701099 8.020108 11.420144 -6.559036 15.403363 2.5089996 16.687164 -7.430271 -5.188215 -0.07319719 -1.529826 7.4285264 -5.796696 -9.338517 17.662012 5.28329 3.4807851 -9.962966 19.899122 -5.487624 -25.968872 -1.0019279 18.039701 9.525139 -3.6162496 -2.979897 1.2687043 10.995254 -14.82229 12.045908 5.661512 -3.376065 28.68694 -18.316498 -6.249761 12.440988 20.551504 15.009227 16.24676 7.101322 -17.663078 -8.133152 12.567304 -41.118183 34.987465 15.625252 -24.674019 16.763155 0.7227296 6.7542033 -27.431404 34.69727 41.818634 10.021976 8.693468 -6.3816714 30.291327 29.22207 -16.111677 -2.0547984 3.151529 7.3120594 41.07526 -16.162434 -14.300561 30.920624 -25.68977 2.7786279 14.875084 8.901332 -19.751003 8.594924 0.3223129 9.480632 35.630802 18.812668 39.089653 -10.69385 -37.738335 4.3611555 -15.278301 -1.4936026 9.619638 -4.764375 54.452805 18.616398 -25.914167 -0.45174313 18.226418 26.452883 13.174272 0.6814209 -7.61612 -0.33141536 22.910128 26.64823 -6.8190613 -5.6500044 -20.717367 4.142856 -21.499811 0.19339108 0.0056624943 -8.722541 1.2269995 -12.47959 7.011308 -1.5358061 12.704446 12.23982 7.0013304 13.044326 5.5154705 10.1652355 5.895396 1.243967 4.407027 6.021532 0.78843325 -2.890983 10.897686 28.910057 9.82612 -0.46058893 -3.397943 3.294582 0.4782931 16.159813 3.5631938 -7.8758693 -15.004921 -10.054969 -10.361177 17.457933 -2.0315883 0.28753597 8.244828 -9.258907 -4.563776 -0.7605761 -1.895606 18.029757 -8.783346 -17.587587 -19.049501 7.7036033 9.949476 10.214785 1.9842687 6.9458876 5.3065386 1.4045295 -4.6980963 4.190034 20.684065 -2.7137392 -28.561079 -13.296339 -6.564781 0.5883074 -1.7043347 -4.277242 15.627184 3.8119187 4.5786552 -13.072088 -5.4579124 -7.9477625 7.20369 6.4201264 -13.656568 12.678198 11.311954 16.416903 -0.75413644 -27.137058 -10.257459 10.1655 -15.232861 -10.503449 3.19788 -4.5155277 2.4923494 -5.4645276 10.615833 11.135674 19.923462 -4.0691824 2.2482128 -3.1666436 2.8336296 3.818124 27.997883 22.187586 -4.9666123 -13.063457 13.462574 12.53238 -3.5041616 -5.7568445 4.19323 3.7654264 17.120356 -17.087023 -10.569701 -9.981033 23.641212 6.6693606 10.07267 -11.803825 33.98786 -5.0638466 6.3830056 -31.278997 -5.848281 -9.1846285 14.0641775 7.041916	S. flexneri serotype 1b O-polysaccharide (O factor 9-positive) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue and by addition of acetyl groups to O-2 of 80% of the Rha(I) residues and to either O-3 or O-4 of many of the Rha(III) residues (70% to O-3; 15% to O-4). The structure provided is representative of that in Shigella flexneri serotype 1b and shows the most common repeating unit. It has a role as an antigen.
6992868	0.90846765 1.5357025 1.600342 -4.635952 -1.9049973 -4.9365344 -1.7228258 1.1091286 -3.3799875 1.6414281 4.381738 -4.4956346 0.90424126 -2.2265806 -1.8037499 -3.0579069 -2.0401397 -0.6860075 -3.3456113 1.8923022 -6.059802 -3.7436879 -2.2927146 -4.7777276 -1.8253427 2.7995393 3.0414155 3.0219908 -1.367802 -3.8304517 -0.23277496 -5.1726055 -1.7689286 4.1435537 3.0194285 2.2891755 -0.35793602 3.5973704 0.33689573 5.6911087 -2.4748118 -2.9013412 -1.3288896 -0.9506774 -3.9511945 0.10747467 0.60467756 0.4539996 -1.4054625 3.7878902 5.027115 1.0112191 1.6418985 3.2860405 2.3596716 -0.65070504 3.6928506 0.06900816 -1.8627635 -1.4504521 -0.16125643 -2.9377434 2.4153323 3.412859 -1.0531858 0.91708577 3.2157156 0.6215949 0.73016214 -0.36308104 0.030623406 3.03473 -4.0924873 -1.3880043 -2.3159616 -0.1510663 -2.7468908 -0.3546671 -0.003875941 3.201509 -2.8101747 -2.4541197 -1.8164898 3.6638787 2.6034648 -2.863549 0.20791651 2.5872724 2.4809997 0.92299 -0.63650495 0.94652575 -0.95836484 1.341034 -1.4606766 2.930565 0.34722468 1.0439479 -1.506795 -0.046017364 2.0154638 0.14048515 -2.141415 -1.8681879 -1.2094319 -1.671287 -1.3978566 -0.6602545 -0.9472546 2.856263 -2.6356514 -3.4167595 -4.1943245 0.65654707 2.3037596 -0.30869925 1.2962465 2.1670582 1.7403154 2.3317063 3.841571 -0.87018764 -2.4218411 -0.3242715 1.2858317 -4.157874 4.711787 4.8084297 0.07769344 0.8232873 5.542217 -0.5849719 -3.4223993 2.454254 2.3044708 -0.55013615 0.23508677 -0.4010774 7.155174 -0.7375132 -1.3545144 -2.0798156 0.24524215 3.8004172 3.875764 -5.3626695 0.69721055 2.3260498 -1.4166052 0.31653646 -0.5073991 0.62447816 -4.538077 0.30479926 0.89710486 -0.9758698 3.6267493 2.5784802 3.0492737 -1.2074453 -5.086115 1.1757336 -1.2002008 -4.294718 1.7383649 -3.8821294 3.8073726 2.2117276 -4.0581512 1.5857003 -1.7198683 3.9618578 0.6472937 0.9409652 -0.55336267 -1.5919831 5.024652 5.0731544 -3.4870574 -7.1935573 3.900021 0.52824426 -2.1721475 2.0078232 2.7947702 -0.22800356 -2.4384012 1.7068282 2.289349 4.4117756 3.1209671 5.012303 -0.18281278 -1.5120696 -2.0930727 0.27765685 2.2683058 2.0106585 1.015064 -0.6811369 -2.4627552 -0.2637644 1.7946993 3.456833 -1.3264571 -1.1939923 2.4333599 1.7747382 2.2413654 2.5202122 0.43899617 -0.885451 0.55356455 -0.5346075 1.4896772 1.2007331 -3.9122646 -1.2723808 1.3300477 0.5276207 0.49086133 1.7935435 -1.9430411 1.9295549 -5.390287 0.32260615 -0.57544696 1.2969648 -4.4075346 2.6309993 -0.3598446 1.9737015 -3.7366362 -2.6350641 4.308033 0.19626884 3.1274204 -1.1863248 -0.04511252 0.99847615 1.951797 1.6984671 0.5662178 -1.090197 1.6568453 -2.1625786 -1.4196473 0.44623613 -3.7580352 1.043849 4.523345 1.7389951 -0.54027903 2.0414128 -1.1803747 -0.29717407 2.8786294 -1.5229869 1.3737555 -0.5318484 2.1736593 -2.4602134 -0.2731295 -0.8829452 0.89270544 2.2631547 1.7684394 1.3847874 4.8473105 -1.4935901 -0.80450976 -0.7188638 2.0556574 2.0589638 4.0496182 -1.9052855 0.9887707 0.33656222 -1.5207926 -1.5245409 -2.506356 1.0158279 -1.5640464 1.2544658 4.9499016 0.963684 -0.2816073 0.845715 2.1045709 -1.327496 7.025922 0.598586 3.0065153 -3.7134874 -1.6858743 -5.109663 -1.1527776 0.47410676 2.7648296 2.1633878	Ile-Gly zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ile-Gly. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of an Ile-Gly.
126843485	4.234907 9.331952 -0.72871995 -3.5188253 -4.4926186 -18.591022 -2.0987482 0.10297218 7.5710735 10.033359 3.6203477 -10.584743 -7.1587625 11.506762 3.295092 -0.48376876 11.661436 -7.044951 -21.026926 11.721492 -10.967665 -15.276702 -12.746661 -5.626697 -13.960961 5.648081 3.7192953 17.496742 -0.6577609 -9.376511 1.2987853 2.5596948 0.4950858 12.673822 19.946873 0.87995195 -4.1576176 9.820328 -3.8538892 3.3534741 -12.761219 2.9406044 8.132879 -0.0937161 -5.6953917 -1.814647 2.2080803 2.669882 -3.1033702 16.739738 8.41263 -3.9857056 10.270984 -0.6725772 11.314306 6.3815284 -1.6192343 11.120114 -2.4533715 -1.5364943 8.53356 -12.758709 -1.4001296 13.383071 -8.738977 -1.4000717 5.3494034 7.4311533 2.6109102 -8.438225 -3.7818875 6.402804 -11.812207 1.7813079 3.4090652 -10.619643 -12.369455 13.572829 3.242339 5.9603653 -7.9370875 -7.3120484 -4.5258293 10.269597 5.7751946 -9.267357 8.646432 -1.0118145 14.437981 -6.1261 3.5243354 -2.3538628 -3.764178 4.8393025 -3.3529248 2.2473516 3.2655084 2.3093224 -3.609371 -4.7980914 6.5334554 -8.820723 -16.143295 0.39979303 10.035749 6.7458243 -9.8804245 -5.5081096 -5.785691 9.866165 -12.147292 5.7075453 7.022558 -1.5953785 12.669117 -11.553688 -1.5578725 4.718233 10.96187 12.2696495 8.735816 4.6418853 -9.967211 -5.149767 8.400577 -19.998642 18.354883 9.522024 -13.273524 10.602837 4.282401 3.3107076 -14.994603 9.36593 19.433645 3.9030938 8.531116 2.0957768 18.596563 12.985456 -11.193304 1.5627587 3.8927102 6.8005323 13.019618 -9.956799 -11.299332 13.274825 -11.225498 2.4064035 2.1567688 -0.71640074 -10.882646 3.8530407 5.254186 0.9667014 17.573921 9.101818 17.175898 -5.683561 -18.710344 2.969701 -10.014001 -4.410382 -9.219918 -5.2464156 25.469776 6.6812854 -11.327438 -3.2698946 2.6958885 9.871758 6.0137935 1.9150333 -4.5928364 -2.5590472 8.105598 16.248917 -5.919725 -0.064436324 -7.6763554 5.977182 -13.519573 0.55231816 6.434725 -0.70441616 0.89610136 -6.023727 5.141816 3.8318827 12.180074 10.807801 7.253274 -3.2719398 2.2751572 6.442577 8.976973 2.6750915 4.4616885 4.0446057 2.9990025 1.9138157 9.308819 14.826654 6.3376184 4.494571 2.837519 1.1861359 2.8699207 10.578103 1.8823471 -2.9145834 -10.021768 -8.408637 0.67456484 6.358132 -1.1242106 -4.587096 3.3027537 -3.3416245 2.4348123 -6.880509 -5.5133557 6.768025 -2.648611 -12.312882 -10.603791 4.227307 0.5183459 9.180333 0.6502908 0.60292184 3.8574696 1.1608579 0.96356773 4.45953 11.082651 0.4152564 -7.710221 -10.841157 -8.581992 -2.305691 -5.337567 2.397297 -0.38931495 -0.2631426 -0.7695044 1.2512423 -4.765267 -7.350569 7.5578237 2.2644384 -7.695672 7.9831424 3.8350525 12.9439125 6.695 -12.186517 -3.2659338 5.8308654 -9.309208 -1.8521588 -2.3946898 0.5653505 -3.459326 -4.182832 6.406485 -1.055017 10.540623 -2.5055318 -2.9354174 -1.5947528 -1.885019 6.8554425 16.120949 7.16897 -3.1907358 -6.310429 0.62426746 -3.7715628 -7.9121985 -4.629143 4.245736 -0.7999568 6.070665 -12.126825 -14.417052 -5.066268 16.234308 5.6179976 6.111151 -5.96177 20.697065 -2.1798534 -3.2103233 -19.431007 0.024843644 -6.1051574 8.470285 6.3554397	Hyocholic acid 6-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is hyocholic acid having a single beta-D-glucuronic acid residue attached at position 6. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a hyocholic acid. It is a conjugate acid of a hyocholate 6-O-(beta-D-glucuronide)(2-).
72204812	4.9911895 9.723166 1.2191638 -6.6141863 -3.5621579 -7.9437637 -7.8063164 2.5496285 -10.237455 6.858693 12.886757 -7.275714 4.9391294 3.775117 2.6223924 -4.7525554 5.86763 4.464337 -15.140526 4.4401298 -2.3998284 -4.5689387 -0.76575553 -8.809919 -6.5872173 3.7804704 5.1736536 11.361629 -5.534876 -7.7264285 -0.043979816 -4.966084 -4.423484 5.3875484 14.34503 8.086893 0.29458112 6.389751 0.23420373 4.422323 1.04395 -6.4023705 -1.4971342 -0.8282501 -7.3472357 4.668618 -0.73637366 2.0622513 -3.393956 3.0977767 7.879668 6.239901 5.1994224 6.0591946 0.6797521 -3.7911053 -2.008879 2.3603275 1.3820448 -5.7273445 1.0176286 -8.7476425 -0.19704968 10.733411 1.6105872 0.90346414 4.1367936 0.20500925 4.0374417 -9.245094 6.662384 -0.07010271 -5.8726525 0.53893113 -2.3479283 2.620431 -5.5380917 7.8564835 3.7737918 4.7751074 -4.1508117 0.79065996 2.0463772 11.376303 2.3594112 -2.937467 -3.4421 -1.0009013 10.573363 -5.540528 3.0424209 1.4117099 6.88336 -1.7514484 -1.2062106 2.148034 -1.7798231 0.9373097 -1.7586385 2.6723232 4.728452 -0.18520404 -6.320536 -3.1776721 -4.773909 4.901106 -3.1918902 3.354165 3.61257 4.7266684 -4.3603177 -1.4650826 -11.181457 -5.9361324 -0.89798844 0.6605276 -8.654417 8.983615 5.9238033 10.085997 12.319392 -0.0043796003 3.828503 2.385542 8.772447 -16.107555 9.277214 11.983783 -5.4379106 7.819604 8.92941 -4.32131 -5.142468 2.958859 8.712342 -6.316752 1.5954144 -0.48535568 12.676568 4.079082 -2.439376 0.20848039 3.4013326 4.8680315 8.776565 -15.263115 -4.5195646 7.8215647 -6.292602 -2.000686 -2.2838452 -2.5980809 -10.819638 3.5822115 0.9236317 -1.2828437 -0.5569879 8.771729 13.729456 -2.672074 -10.686084 7.109789 0.4829204 -5.0901165 9.002018 1.1278174 4.6130095 9.863756 -2.5637205 4.8277187 -1.3667016 10.392915 -0.68131995 2.996595 -3.3347952 4.129088 12.995745 4.426781 -5.774436 -5.682431 1.3288956 1.2814169 -8.618469 -0.26657555 6.648015 2.8576715 -5.4472938 -1.9357867 3.2836685 6.163949 3.6545086 10.978717 2.1728747 -3.8609333 5.28945 6.360181 8.3096075 2.8181071 5.9641895 1.9473567 2.5231786 3.3008413 1.7722789 -0.6111244 3.421714 -4.2830935 0.9164507 -5.956578 4.909731 -2.8940487 -0.36503395 3.306017 7.275775 -6.8229866 5.041275 -3.3145852 1.5318934 -7.0774117 6.17878 -4.175731 -3.2508886 9.272493 -5.084108 3.8282406 -14.012957 5.019577 -8.151441 0.0775619 -3.9212477 6.3898 4.465843 2.5004485 0.67796767 -3.9699688 4.146294 -3.0897734 6.0395355 -3.9722815 -8.24314 -9.33161 -4.395361 -1.6052902 1.6623106 -4.0032225 1.2898962 6.276191 -4.2578287 -0.11476116 -4.7365327 10.005185 8.43441 2.5799673 -0.13541678 2.8731894 3.0038364 -6.4307027 9.466326 -0.44980142 -8.978056 -4.939232 5.5513687 -6.063904 -3.7843847 -3.7925684 1.2390267 3.871326 9.917011 -2.6204624 8.648827 -2.6302495 -3.069098 -2.7785108 -1.1467261 1.5697181 -0.106095776 12.493979 -0.8474481 3.0883071 6.5531125 -3.9262042 -8.049579 8.127461 -2.9455733 4.0554495 8.322632 6.5810404 0.36593598 -2.3763616 8.310329 7.6083336 5.6682315 1.6335969 4.882033 -2.91341 1.326881 -1.6968195 -0.33037955 2.4379754 2.722268 2.4899166	(18R)-resolvin E3 is a member of the class of resolvins that is (5Z,8Z,11Z,13E,15E)-icosapentaenoic acid which is substituted at positions 17 and 18 by hydroxy groups (the 17,18R) stereoisomer). It has a role as an anti-inflammatory agent. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
1084	0.3396768 0.50882304 0.061929755 0.052843124 -0.17198318 -2.1420987 -0.28427896 1.4950879 0.07991062 1.7267298 3.225897 -1.4559832 -0.4224609 0.5084437 1.6231315 -2.4951837 -1.1881458 -0.50161916 -2.7061 1.7489576 -2.9571395 -0.5627254 -1.407326 -0.9790168 -0.4485455 -0.564139 0.21589369 0.16533232 -2.0983057 -0.63076156 -1.7414093 -0.9025632 -0.6734283 1.8655663 0.4917103 0.349712 -0.58295316 1.0639199 -0.36185873 -0.84955204 -0.5697901 -0.73498803 0.8125976 1.3549645 -1.1358176 0.7447888 2.148787 -1.2955116 -2.7405007 0.5737771 2.0025904 -0.08104576 1.895636 1.7522317 -0.46043122 1.0382407 -1.5091124 -0.21327072 -1.0688441 -0.49255997 1.2308816 0.26123488 -0.3721116 -0.7030297 -1.1115284 0.42225242 0.61360306 0.58568627 0.4027598 -0.4606898 0.45176667 -1.0807763 -0.7753699 -0.6363157 -1.3049511 -1.1634725 -1.9176431 0.9672039 2.0879838 1.6998702 0.9435366 -1.4515879 -1.3970245 0.6491253 -0.5052507 -0.49859405 -1.1352158 1.344538 1.1721529 0.6220803 0.3387948 0.2891943 -2.3473945 0.3354678 -0.7594032 0.5728681 3.3954582 -1.3316708 -0.27262348 0.9707838 -1.358929 0.6278934 -1.313906 1.0214201 -0.025930598 -0.20870958 -0.16828169 -1.5132488 0.72411066 0.6983207 -3.8735764 0.31801367 0.7177717 -0.9569525 0.82064253 1.3805335 0.2484371 -0.726948 -0.95065546 2.3799412 2.3125298 -0.87718076 -2.050608 -1.8076081 0.72543275 -0.5022654 1.7907151 -0.49117053 1.1296226 1.1796842 0.7601912 -1.4816756 -0.1666679 0.88728 -0.06691713 -0.748436 3.0243635 -1.4255496 0.6176477 0.7284352 -1.0857576 0.7503581 0.63497645 -0.25681102 2.5428123 1.2016761 -1.234191 1.9301376 1.0189201 -0.35409397 1.2327453 -1.0464725 0.5096711 -1.9702942 0.22563581 0.099822514 0.40050355 -0.71446246 -0.009110384 0.49703318 -0.053468615 -0.18749183 -1.8493217 2.1563556 0.76303834 -1.8583424 1.4136639 0.06868411 -1.9104738 0.028874487 1.8685184 0.47835574 0.99816066 -0.13326007 0.28711346 0.47606668 2.0475206 2.2445328 1.0525196 -0.11571479 -0.20272441 2.5528073 -0.64175904 0.14678076 -0.27161896 0.6586334 -0.110886365 0.78263044 0.8521821 0.30446857 1.7793082 2.2945416 0.3605488 1.1261379 -1.7115896 -1.0716698 2.0384471 0.37501666 -0.3182134 -0.28909984 -0.6971186 -2.7936835 2.8857088 2.481099 0.7228335 0.3094574 -0.21010707 0.27047583 1.2358619 2.1977112 -1.9474764 0.6294656 -0.2671934 0.6747024 1.3358493 -0.4424117 0.22239324 -0.18760619 -1.258688 0.22481844 -0.37253696 -1.5041811 -1.0956331 0.7506308 -0.6152282 -1.8209925 1.1430732 0.12500219 0.8766879 -0.22125965 0.52314526 2.3192477 -0.062422335 1.6333916 0.076500826 -0.2809471 0.3830279 -0.24733818 -0.3084565 -0.5834818 1.6838715 -2.0430915 -0.70982045 -0.25556958 -0.45035946 0.86734307 2.3291025 -0.4769712 -0.7833784 -0.014785588 -0.14192182 0.856302 1.889558 0.19381201 -1.3048487 -0.110735305 -0.070320874 -1.4428484 0.43972898 -0.7214636 0.9735688 -0.4496973 0.53905964 0.8500006 -0.41076815 -1.1858865 -0.22322366 1.4439526 0.87394917 1.8694906 0.6837361 -0.48618394 1.3019663 3.1164062 2.464419 -0.6989776 2.5534484 -0.4039464 1.2201351 -1.0907679 -0.34612423 -1.7095664 -2.3680546 1.0807219 3.673698 -2.0533245 1.5644276 -0.4152351 1.4753612 0.93875945 3.2591405 -1.0116594 1.6387318 -0.9010593 0.33120507 -0.943864 -0.83015835 0.90377146 2.4846265 -0.06411822	Thiosulfate(2-) is a divalent inorganic anion obtained by removal of both protons from thiosulfuric acid. It has a role as a human metabolite. It is a sulfur oxoanion, a sulfur oxide and a divalent inorganic anion. It is a conjugate base of a thiosulfate(1-).
53356769	4.3834515 12.871133 -1.1402334 0.23987326 0.3902415 -15.222486 1.3184389 8.528654 12.939544 2.976734 5.416572 -6.901171 -4.648096 15.430378 2.2344074 -3.4031537 6.306438 -1.4441538 -24.055702 10.893475 -9.541561 -15.297535 -10.842134 -3.568713 -10.493029 0.8201797 -0.6442981 10.417748 -2.0433838 -9.198846 -0.24079964 -1.0534328 4.0115404 9.105515 15.933629 3.3464088 1.1458786 8.247627 -4.3803763 -2.3767443 -7.184204 5.671357 0.502258 -6.4607973 -6.7984977 0.8190644 4.186301 1.2587215 0.6918802 5.7579746 12.920411 -5.799649 8.256383 4.593134 11.04876 -4.1279774 -4.289283 -2.2233856 -9.05149 -2.1460342 3.7344239 -2.8949082 2.1069012 7.1357684 -4.8433 0.80170906 3.7243657 7.031272 4.2203755 -5.0055747 1.6826218 4.809574 -11.804935 3.4672074 0.45873028 -3.3868601 -15.077599 9.747257 5.3392453 5.681239 -6.0285687 -9.439781 1.3935949 2.4998205 -1.6729153 -2.478542 11.734142 3.4306784 9.477168 -7.369959 -3.002077 1.0543668 2.1847708 1.4364316 -7.59345 1.7985451 10.438967 0.20337948 3.25334 -2.6191666 5.0745683 -0.40304765 -13.556468 -1.4622499 7.5535197 -0.24925235 1.7593665 -5.1086497 1.5099299 9.511024 -10.183054 -1.4863063 0.067560434 -1.1807821 14.530565 -3.2362773 -0.7601261 -1.8294685 10.812308 6.0609355 11.211679 -0.49035823 -18.13792 -3.9310594 8.78459 -18.035913 18.235693 8.458572 -3.7864752 11.60341 5.475938 3.1430488 -15.585804 12.765206 22.091623 3.5718353 12.871052 1.0019728 13.071098 16.502615 0.13878343 -3.6244748 -1.8260157 6.3558598 19.996187 -5.879657 -3.5621302 18.370028 -12.206054 -0.08779959 10.424921 4.3249693 -20.665276 -1.5211325 -1.26954 3.267268 16.142519 10.494829 11.063419 -7.354868 -10.759082 2.1996615 -17.463682 -1.8720292 4.488462 -8.632537 22.113998 7.654674 -13.672958 -3.7658765 7.364289 8.975603 8.942188 -5.0547757 -2.33021 -4.32625 13.951201 8.835038 6.4505777 4.9399486 -5.69931 2.5866265 -7.495207 -1.8385211 2.9870768 -5.590182 0.3141418 -2.507346 1.8912606 -3.4889896 6.9740143 7.8190107 2.8077419 0.6533904 -4.025243 5.2472944 2.2545576 -4.204636 -4.881125 2.1384902 -4.443393 -7.356363 5.950914 12.149635 7.212841 5.615663 0.29801837 -4.320418 5.7330947 9.025469 4.4654713 0.187529 -4.9829435 2.790286 -4.109288 4.8086476 1.1052339 4.2539644 4.380338 -4.5468087 -4.4477277 -9.08771 -4.3454733 4.2796392 -6.3684387 -11.199373 -5.183913 -3.8765337 2.2282732 -4.2700324 0.92593473 6.4223075 3.0551307 1.2379727 -4.2876 -1.8706586 10.575254 -2.2392886 -4.7042294 -5.412607 0.37565508 -6.286801 -5.586499 -3.0700529 8.309211 -1.1207659 3.53577 -2.1059537 -0.9080807 -3.3497539 5.927676 5.181223 -0.40420687 3.024467 1.7878404 8.520397 0.888664 -13.58119 -4.0391498 1.1899232 -4.228093 -2.573402 -2.9096313 0.2889173 0.15749988 -4.1097293 2.560942 0.37719363 3.5705347 -0.90366244 3.253859 2.5197222 4.275563 -3.6536682 13.504688 7.403178 2.9931772 -8.498783 2.530846 3.723291 1.1836573 -8.477666 -5.4124494 2.76892 7.027035 -11.11074 -4.666599 -5.656088 8.247593 1.050919 0.5990675 -5.136043 16.170164 -5.76464 1.7983322 -11.28174 -4.408565 0.1956609 2.1214478 6.5623393	DTDP-4-dehydro-beta-L-rhamnose(2-) is the nucleotide-sugar oxoanion that is the dianion formed from dTDP-4-dehydro-beta-L-rhamnose by loss of two protons from its diphospho group. Intermediate in dTDP-rhamnose biosynthesis. It is a conjugate base of a dTDP-4-dehydro-beta-L-rhamnose.
25245622	4.4519353 13.839526 1.8290051 -0.13576318 3.1454751 -16.859238 0.79660517 11.417828 10.847325 2.5155358 7.8362885 -8.827526 -4.635604 12.623155 1.9773686 -6.257539 1.7584406 -0.14726715 -20.434689 8.673117 -12.863522 -11.761438 -12.684355 -4.2140646 -11.514043 1.5039784 -1.5104284 7.2790236 -2.9585066 -7.7326717 -1.7641282 -1.3703201 4.067126 6.523821 14.617867 3.8971004 2.6638038 7.5516286 -0.82472706 -1.994369 -6.97237 2.3506105 -3.5041025 -6.7362247 -8.064205 3.3661737 5.835299 0.8093354 -0.9723116 0.5872464 15.078231 -4.775324 7.4386134 6.474577 11.377925 -6.137981 -1.4705541 -4.8485403 -10.484238 -4.2280016 2.7600162 -2.8825984 3.8727608 4.577809 -2.8060107 2.5927188 3.3105977 3.929721 4.133651 -3.3100688 2.3296766 4.17637 -11.307412 1.8625067 -1.1143997 -1.139923 -12.983091 7.4196815 3.9365046 4.277259 -3.1870787 -9.986485 -0.0444527 1.3269476 -2.434439 -0.22470531 12.197407 6.558279 7.4821606 -5.465603 -3.3835936 -0.90532696 3.3438337 -0.9120068 -7.6479774 2.2492154 10.216856 -1.3608278 3.2751422 -0.33210292 5.423691 3.7058365 -11.838765 -1.3229204 2.3250399 -3.4497316 3.9965527 -2.336225 3.907402 10.73757 -9.884936 -3.795768 -2.1166625 -1.1539645 14.544564 0.4101376 -0.73302525 -4.314602 11.114447 6.1337376 13.281633 -1.4108238 -21.570486 -1.6401482 7.7517695 -14.564326 18.243536 9.338323 0.020162053 12.015195 5.542623 1.8708078 -13.129901 10.39941 20.261402 3.2628462 12.337368 -0.7070498 14.318806 12.76362 1.9955193 -4.640058 1.2797087 9.519435 17.839624 -6.647075 -0.69617766 18.286594 -11.237158 0.4381067 10.587982 4.7984834 -21.394617 -3.6136186 0.017652601 3.2731724 14.703231 10.70845 9.898869 -6.0504265 -6.6162963 3.5995185 -16.695944 -4.124459 5.3846617 -11.223629 19.420313 5.024806 -11.4662695 -2.695215 5.353825 6.3948064 9.060576 -7.968401 -0.20650434 -4.296089 12.418129 4.9652405 9.431123 2.9074 -4.4285393 1.711856 -4.559902 -3.8687637 4.293053 -6.099657 0.88200116 -1.9876342 1.8856611 -5.1064153 9.291311 8.605352 2.3769543 -0.6661919 -7.44883 3.6074965 3.099554 -5.052551 -6.9874716 -0.92099 -6.0570693 -7.766816 7.9813395 12.401512 6.06427 6.4314933 0.54966694 -3.1188414 8.683457 9.600314 3.239733 0.625556 -3.4289944 4.8379655 -2.338648 4.177402 1.639091 4.5558195 6.725797 -1.2172084 -4.1925354 -10.883304 -4.9836607 2.0185723 -6.5428085 -10.874645 -2.28987 -5.55454 1.7676685 -4.9422135 -2.3855484 6.962888 1.1695627 0.20898108 -1.9067727 -2.81039 11.237006 -3.8187718 -1.1606257 -3.5330403 3.762617 -6.1887693 -4.457446 -5.1213827 9.930513 -0.750135 2.7977617 -1.634797 1.0018029 -1.6111548 7.079035 4.03244 2.9026716 1.7913862 0.9948075 7.738759 -0.6336868 -13.079704 -3.8743842 -1.1687764 -1.4422041 -3.4924083 -1.530022 0.6255555 1.5331684 -3.1649427 0.9107245 1.1009068 3.4574866 -2.2421954 2.286691 5.6440134 6.716984 -4.133475 13.831778 6.9085803 4.130592 -9.957456 1.1521875 3.1729586 4.2252307 -8.939349 -8.040203 -0.12862974 7.7281656 -9.036465 -2.2646687 -6.4296145 5.121913 -1.9024858 5.003945 -0.6046663 10.5659895 -6.417505 3.5684857 -6.2209277 -6.6712413 2.9359741 3.4863882 5.9419	XTP(4-) is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of XTP; major species present at pH 7.3. It is a conjugate base of a XTP(3-).
5311356	5.160773 7.127127 -2.4548595 -1.24633 -1.2807419 -6.73046 -12.719354 2.0374608 -0.23730308 5.8918204 4.851445 -6.000527 -4.545015 13.001626 3.3870084 -0.40553117 10.06614 1.6844893 -7.268503 7.2966547 -6.177142 -2.790625 -10.180954 -5.73471 -3.144144 0.97322524 -0.37642378 13.920627 -3.67449 -2.933958 3.394156 -2.473195 2.4821587 6.7329993 7.203902 -1.4713359 3.9378743 7.433743 -4.7661166 -4.2621236 -6.591154 0.4891176 8.714132 -3.036649 1.0182385 -5.405027 5.8894615 -8.209463 0.33330128 3.0261679 6.8349047 -4.544201 6.5114737 -1.8516438 -1.9309511 3.7365873 -4.605258 1.3613746 -5.3263183 -1.828349 5.9899845 -5.416872 -5.477063 10.748407 -0.1319772 -2.0277407 -0.989166 2.224514 1.3204057 -0.36086923 -1.1147326 0.72012895 -2.332533 -0.7508634 2.2408843 -2.5920446 -1.4220419 15.228435 7.968631 8.704794 -3.273285 -4.094637 0.54941726 5.0659957 2.2291286 -8.570175 3.023343 -3.5090063 15.014372 -5.7440586 0.011091426 -2.7376864 -2.446816 -0.89793646 -4.8546705 4.5171547 -5.5717845 0.49730784 -4.7609444 0.8355937 0.58387494 -8.6101055 -10.351425 -1.1716444 5.894911 5.781541 1.8628654 -6.8792176 -2.2262485 3.9207458 -2.0434074 0.7084209 -0.44495657 -1.149735 15.352422 -7.9118776 -1.5922927 1.6864307 6.718924 7.8217354 2.1557379 0.83272755 -5.961667 1.5473216 9.039624 -13.317086 12.669971 6.2870603 -3.460864 7.712556 4.0366907 1.6696818 -12.764698 8.255588 13.762241 4.1301427 2.8874166 1.2889318 3.3329535 8.150828 -3.295035 -0.6941924 3.5588913 4.1878476 6.419586 -3.333183 -5.7682657 8.090234 -6.9981914 2.2034326 4.21465 -2.8549788 -7.099211 1.190169 -1.5702285 0.6693708 5.711129 3.369351 6.7752223 -3.9160068 -8.067943 -1.5030743 -9.663523 -4.0441055 -0.122011356 -5.063021 13.114458 6.610547 -6.1660347 -3.5408812 -0.3937411 2.9149938 6.1884437 -2.5497189 0.07931265 -0.917899 -0.6690521 5.808618 -6.445061 2.533776 3.1912167 2.4994938 -6.9315667 -2.1456103 6.0917087 -2.509874 -3.047488 2.3953192 -0.6106941 4.373004 8.519466 -1.1579711 0.5906042 1.5434799 -3.5039544 1.1607877 3.1525364 -1.7874726 2.426266 5.539905 5.9742193 -5.0184584 3.0939646 5.5420256 5.49161 3.940834 3.4097366 -4.102503 0.88802075 6.0105677 -0.33515245 -0.08780623 -1.1681085 -3.5254037 2.967273 1.2812531 1.1704832 -4.404812 -4.1544867 -2.1530497 7.1526537 -10.184335 -5.56374 -4.318463 -5.337212 -7.2020955 -1.3133776 -3.7480612 1.8912965 1.1344018 2.3430073 1.8596338 5.3460035 -0.063530475 0.96696717 2.4642894 2.2738073 3.5445166 -4.199435 -3.6207862 -1.1202811 -10.101487 -9.441676 0.8657113 -1.925411 -2.921794 2.0723624 1.9591211 -8.082632 -3.0087957 6.417055 6.48695 6.7768226 1.153893 -1.4378085 3.0934367 5.2232637 -9.197913 -0.7946868 -5.288429 -5.2089825 -0.90314347 -4.540307 1.0049655 -7.5652084 -4.0774026 -2.8167505 -1.8602293 3.9257872 5.8741803 0.48593646 -3.599123 -2.3176327 6.3474317 12.398652 -3.5224044 -1.1747504 0.6635883 -7.259914 -2.592745 -12.780654 -3.7891839 -6.780274 3.8266897 4.263144 -7.2563343 -3.4669516 -1.5905288 5.8434715 1.534507 0.16385275 -2.5651202 14.939314 -2.3393354 0.9835619 -11.930085 1.3940942 -3.6173477 0.6596701 6.6392436	Pholcodine is a morphinane alkaloid that is a derivative of morphine with a 2-morpholinoethyl group at the 3-position. It has a role as an antitussive, an opioid analgesic, a mu-opioid receptor agonist and a drug allergen. It is an organic heteropentacyclic compound and a morphinane alkaloid.
53239780	-0.5142729 19.998785 0.015497819 -22.810917 -8.455466 -37.56145 -3.5333588 11.878933 10.031381 25.88818 17.498505 -18.632423 -0.83981544 21.215914 18.136816 -21.299051 20.03059 -9.888788 -67.893425 2.5123024 -10.9959135 -38.814556 -27.554 -28.555643 -26.38316 2.2418067 8.73628 50.430687 -10.495589 -26.57158 -1.0109571 -3.7204397 9.010511 19.368721 52.911858 11.069021 -7.3916845 29.036139 1.2413541 0.0043767467 -4.590745 -2.3820333 -4.48073 -19.954634 -25.943874 7.861693 -0.5269711 12.817765 -4.1099553 41.28267 32.27505 -15.046861 37.975243 22.001617 40.701523 -7.9339085 -14.926314 7.186848 -11.906897 -18.82158 19.882729 -26.88493 3.9911828 36.364456 -18.687178 10.01916 14.899265 -2.3261163 22.041857 -13.929245 12.698422 17.416557 -48.47918 14.2619705 -7.882194 -7.4806232 -45.78041 23.523607 10.455437 -6.380121 -32.9747 -10.396554 -15.3404665 14.65544 12.351368 -3.8010452 18.548933 -2.1500177 29.215904 -11.799132 -7.037427 9.7192955 23.219524 7.255153 -7.279487 -6.603674 29.573738 4.1488833 15.446987 -9.793097 25.639452 -2.977459 -38.09151 -11.199586 1.3352088 17.699768 -4.2595854 -6.590348 16.800543 22.129128 -24.148745 15.179266 -22.930752 -5.740587 16.546476 -22.211811 -16.932348 15.022779 31.222727 39.804214 38.9706 8.823038 2.4597538 5.500915 15.035894 -71.44089 50.31597 35.88396 -24.022362 36.039875 15.247539 -0.7556117 -44.10693 41.26115 55.791473 1.1087627 7.816632 2.8427298 68.255005 44.59548 -28.89144 -1.262283 -0.840699 23.350887 47.705074 -67.58742 -16.671362 36.3733 -55.922344 7.6300735 -0.14854497 6.872048 -53.435925 21.23246 9.64638 2.847777 43.0416 46.24465 69.1667 -24.107515 -63.076992 14.467951 -21.378567 -22.714338 17.059853 -7.248079 45.862713 38.559982 -38.018536 5.757486 25.956041 46.426365 6.692542 7.299708 -21.005388 -9.517973 48.646095 40.39488 -15.708932 -18.886824 -17.25505 5.288411 -34.351307 -3.1752996 21.473757 0.89293045 -8.43662 -8.752167 6.379776 4.471991 10.489022 43.585617 15.855362 0.017685903 4.150037 11.982968 20.924503 2.0278778 6.8516493 15.311468 -4.546543 -1.5384238 22.207678 36.905655 6.4038334 -5.079569 2.1685097 -7.252125 8.695751 15.630808 -13.843966 3.334961 -11.242903 -29.192251 0.52447915 5.4403906 6.4456196 -1.1196741 29.087416 -12.628088 -5.396286 21.063189 -18.35264 24.488394 -38.364437 -0.8578673 -24.599964 10.114033 5.988105 13.789758 2.8467803 11.751873 -6.949846 -14.736784 5.5426497 5.142844 28.329504 -17.443811 -32.333115 -30.646141 -8.019761 8.868043 -1.0979121 -15.475246 9.793769 13.487525 3.3226643 -10.477243 -11.250665 15.652714 13.954446 2.4102476 -6.862802 13.828784 14.530593 7.0718613 13.98152 -38.139904 -16.873404 0.3852814 -15.958661 -32.961052 -8.003089 -3.3840442 7.6054816 12.0222845 19.533968 16.214483 27.694445 -10.359594 -11.305761 -6.829113 15.396642 6.612752 24.608938 39.044823 -4.6881776 -10.559902 21.82724 10.967375 -24.199919 17.349815 -15.009976 -3.3073237 30.820002 -16.97972 -12.451617 -14.336516 44.15423 23.457787 28.261852 0.44986236 38.813755 1.3534899 5.2468944 -37.1294 -1.1803977 6.518054 18.290396 11.858241	Alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate It is a conjugate base of an alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.
24796777	1.0483807 3.5948591 0.8397405 -3.4902017 1.1768041 -4.978022 -3.3401055 2.2457614 -5.0205245 4.929755 8.097361 -4.858739 1.5385411 0.57171935 2.6867802 -3.9088712 1.5005884 2.5307214 -8.353064 1.9129543 -3.9819384 -2.1607351 0.33319685 -7.000718 -2.2917244 3.0947936 1.5764325 6.8129926 -4.965962 -4.020147 -0.7830632 -2.7992496 -2.16798 5.349494 7.0111737 5.8165507 -1.2806094 7.2467365 -0.81810415 2.7376142 0.66635674 -5.9812307 -0.097520344 0.433199 -6.627926 1.8212589 1.5132385 0.47004277 -2.0367546 5.2067294 4.2102456 4.836341 5.96144 4.437728 1.0311463 -2.217207 -1.6014805 1.5745565 -0.19833273 -3.9092762 1.8634837 -5.2327456 0.7066461 6.3585777 0.46654913 0.78776073 1.3773873 -0.14579384 2.9135823 -4.122873 2.7037761 -2.4773834 -2.9132454 1.533323 -1.2408626 0.38456148 -2.9780092 6.378566 4.5306516 2.7396839 -2.3109243 -0.7684404 0.25261894 7.3223424 1.1046048 -0.9959182 -2.2152956 0.686393 8.115043 -4.7061706 1.6615027 1.7062386 3.1241782 -0.4284711 -0.4663358 -0.552555 2.588554 -0.84162706 1.6911678 4.127988 -0.011091955 2.353878 -5.0347943 0.8990556 -3.3263144 3.3511136 -1.4267373 0.16352303 3.4423177 5.1194525 -7.6632257 1.6586912 -5.348939 -3.6365438 -0.07178855 0.72894967 -3.2881331 5.01943 2.7731762 8.931977 9.615628 0.9336577 0.03742729 -2.0517468 6.057936 -10.364798 6.879321 6.3260026 -2.6252656 7.464744 7.023257 -4.8239045 -2.5083072 3.7194128 4.9014587 -3.312803 3.5003743 -1.1439928 7.6311073 3.490032 -3.656214 -0.50895226 1.7575356 2.4930367 7.3373137 -8.693574 -4.227594 7.1558576 -5.593547 -0.9563208 1.2488891 -2.759543 -3.4115849 1.1188666 -2.2856128 0.9400648 2.094067 3.9819503 9.160899 -2.116293 -6.5274596 2.427387 -3.667376 -2.1045732 6.5252686 -0.25327438 2.5613666 5.7382097 -4.356444 2.4436278 2.4388347 5.140287 0.6849255 1.8471124 -0.7689503 1.8722484 8.942333 4.3308797 -5.8849816 -5.0462933 -0.018539727 3.751326 -2.9870956 1.0371392 5.0488534 3.5756586 -0.8712726 -0.8423498 3.5891113 4.141408 1.864824 8.145259 1.438511 0.4611037 1.2110642 1.5814103 4.932165 2.9083383 2.9096832 0.9692374 -1.7653028 -2.5358105 3.8720663 2.8080258 1.4140444 -1.8760927 0.1689064 -1.1392752 1.9840353 1.126517 -4.3123837 1.6273793 3.418788 -5.360614 2.8626194 -1.3861403 -0.18255156 -4.2012644 2.0433083 -3.1326923 -3.50132 5.308754 -5.138621 3.435557 -9.064282 0.708181 -4.2587276 0.76820666 -1.5335703 3.7558873 1.3308654 2.6208503 -1.3801187 -1.9486426 1.3546196 0.6082895 6.9423413 -1.045582 -5.281375 -3.2362812 -1.1961634 -1.0359273 1.054274 -0.98143643 -0.39827588 3.6425874 2.243597 -1.8838837 -3.435448 6.380886 4.8955216 1.3979131 0.56957084 1.7566515 0.29973188 -3.5147846 5.983294 -3.2318063 -4.5081134 -3.341654 2.9626362 -3.5969234 -1.494207 -1.2190716 2.0010202 -0.61204016 3.704244 -1.0006702 5.4913797 -0.0062819943 -2.062304 -2.6264455 0.11611807 3.4527802 1.2338814 6.5332355 -0.7267817 -0.4404712 6.785722 -3.3607185 -5.3451004 2.1868498 -2.3506634 2.2003038 8.299732 2.2630131 2.6587234 -2.7899377 6.550039 5.0333276 6.137009 -0.7981792 4.8090796 -1.070889 1.874371 -2.5142255 1.5276735 0.9947534 2.5406811 1.8430403	(3Z,6Z)-dodeca-3,6-dien-1-ylsulfamic acid is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (3Z,6Z)-dodeca-3,6-dien-1-yl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (3Z,6Z)-dodeca-3,6-dien-1-ylsulfamate.
22253297	0.81073064 0.60056454 0.5841973 -2.0262647 -1.9572401 -2.581167 -0.6883838 0.61798155 -1.2808299 0.95245504 1.905064 -2.8346615 0.38974681 -0.4069159 -1.0961529 -1.4091218 -1.1975365 -0.78764224 -1.3874853 0.51811504 -3.0987773 -2.1621609 -0.99905306 -2.2755845 -1.121341 0.25389376 0.6417803 1.9414923 -0.9592045 -2.007728 -0.14988665 -2.9946456 -1.2468148 1.7586719 2.2934787 0.70614713 -0.7855597 1.4062921 -0.19301958 2.7158568 -1.0482763 -0.87228286 0.1541465 -0.62905645 -1.6204865 -0.20373072 0.16122206 0.5001057 -0.3241527 2.0949662 2.7408924 0.018241748 0.7133676 1.792118 0.83472776 -0.13701558 0.96903706 -0.32133496 -1.0940421 -0.38012403 -0.49010083 -1.9884497 0.54237807 2.3999763 -0.27978912 1.0836433 1.7178831 0.4506547 0.40654624 0.031597555 -0.09966975 1.544726 -2.45703 -1.3160638 -1.5485115 -0.77115124 -1.4211203 0.57873994 -0.4561207 0.9957337 -1.0386816 -0.2784574 -1.0595471 1.4069151 1.0554922 -1.6548136 -0.34468174 0.85551405 1.6472855 0.2897703 -0.16230543 0.6812373 -0.9197755 0.20718001 -0.9576591 1.8112488 0.37400717 0.8748251 -1.0181121 -0.20381983 0.75035274 -0.8437989 -1.2532508 -0.48912647 -1.2561853 -0.27484712 -0.5430771 -0.5556384 -1.044827 1.1999947 -0.6632509 -1.7401581 -1.7658244 -0.19962403 0.97844315 -0.028992966 1.1740139 1.1371645 1.4916799 1.4695938 1.798858 -0.37811399 -0.94446933 -0.15179296 0.46462142 -1.747599 2.77036 2.476107 0.41805154 -0.26960334 3.3109689 -0.40135512 -2.5811007 1.5791694 1.385561 0.5227366 0.68405133 0.42443883 3.2346468 -0.08067654 -0.997736 -0.045674615 -1.2353721 1.2868146 1.863723 -2.681346 -0.15290885 0.74350095 -0.030430406 0.4026809 -1.2924834 -0.13631895 -3.037631 0.09312928 0.7471759 -1.238565 1.4988396 0.8415273 1.4586937 -0.48259246 -2.2293072 0.68875784 -0.22717601 -2.648911 0.13216761 -1.9929962 2.0750315 1.7133843 -2.2874713 0.5497843 -0.13982564 2.7245884 -0.26282042 1.2253985 -1.0025268 -1.1100167 1.9468753 2.7045279 -1.2809253 -3.7296252 1.7970865 0.53503895 -1.6155809 0.8546537 1.0553828 -0.54100025 -1.7621171 1.0388144 0.689905 2.2158704 1.3705485 3.0615966 0.0890624 -0.3889579 -0.5957 -0.62029755 1.5533844 0.97771454 0.023852468 -0.11621325 -1.2331651 -0.13185272 1.0138649 2.3719528 -1.0148411 -0.46753806 1.6371983 0.25945598 1.0631636 1.5621642 -0.62294257 -1.1871321 -0.07284639 -0.20192896 0.96353495 0.6747859 -1.2590296 -1.1396956 0.3353485 0.31346637 -0.43674296 0.36270905 -1.8179586 1.0165912 -3.3786604 0.15544784 -0.62290627 0.5674108 -1.8944288 0.97495687 0.46515164 1.3714931 -1.0473976 -1.3128425 2.0907037 -0.012583554 1.7009628 -0.9064195 -0.22166899 -0.11253534 -0.028951194 0.9624837 0.7024229 -0.29926175 0.70569205 -0.6708521 -0.07312337 0.42250407 -1.6454291 -0.4862674 1.5730146 0.8401094 -0.6499795 0.58736515 -0.5824969 -0.32325292 0.8995074 -0.46108824 0.19774023 -0.025457844 1.0666894 -0.5439605 -0.33375564 -0.30804485 0.5322692 1.4898787 0.35828924 0.30075225 1.9122171 -0.4510619 0.44554275 -1.4824057 1.2879785 1.5518575 1.5118929 -0.52858496 1.4808563 0.16402368 -0.121387094 -1.0873234 -1.7874986 0.42985907 -0.82698816 0.8828194 2.1952837 0.4224636 0.31666744 -0.6842828 0.98495245 0.22179055 3.8318892 1.2217803 1.4806151 -2.3733878 -1.067176 -2.6436799 -1.059233 -0.18039276 0.6628418 1.0904125	2-methylbutyrate is a short-chain fatty acid anion and a branched-chain saturated fatty acid anion. It is a conjugate base of a 2-methylbutyric acid.
60021	-0.08285373 6.981808 -7.113273 -1.6807835 1.1353592 -7.946742 -12.898552 3.7981439 -0.7718673 0.95183945 4.5546856 -9.263264 -4.460239 14.719994 0.2899189 0.41733706 9.95666 1.1583148 -12.560761 9.251367 -9.540861 -3.7633612 -2.0395868 -9.477228 -0.7879728 -1.3228225 1.3396882 7.338708 -1.2902374 -2.9212945 0.25268108 0.85753894 5.567865 7.813278 -0.020383209 3.2170281 7.517908 3.9971368 -3.353692 -3.4427195 -3.5858064 3.6328366 3.3594182 -6.4155617 -1.722157 -2.2770965 6.9000893 -6.3297744 2.8166895 1.575494 5.8325925 0.68808264 3.8830633 3.2052798 -6.0778756 0.6254729 -3.0724792 -6.8351154 -5.7181044 -3.0919328 2.3935857 1.0170082 -1.3322605 2.6897087 -2.97077 0.74748814 0.7044884 3.8209648 0.05914414 3.8082762 0.51768327 2.022335 -0.8225088 -2.7383428 -3.1306682 -5.5141673 -1.3005055 10.076571 15.804252 8.94713 3.121563 -7.1576734 0.53002506 3.4327946 1.967419 -5.6351256 1.062454 0.67708766 14.640644 -6.470329 -6.398238 -8.650156 -0.63254714 -0.271331 -1.7640357 5.163865 -0.43615916 -2.9577832 -8.833612 4.11507 -0.81470466 -8.883596 -7.381995 -2.1289492 5.2885585 3.767962 0.82014036 -1.9923096 -2.624744 5.3686223 -2.7893677 -1.0035447 -1.0470276 -2.3562977 9.061525 -10.201029 0.9206997 4.3647923 3.5796576 8.595216 5.3565836 -4.8609896 -9.113604 -1.6631123 8.062294 -6.8571005 12.457805 7.8488026 -0.8596157 4.6212616 8.347993 -0.6082648 -16.27479 6.356838 16.57001 6.448343 1.2410725 -4.6194654 3.5613058 10.186526 -3.1721363 -0.6146507 1.6070542 6.624806 11.234546 -9.411148 -6.512842 6.6288514 -7.2591343 2.9273925 7.2446265 -5.0798745 -11.404265 2.1757133 -3.7857401 -2.4161267 10.388731 3.029425 1.9920269 -8.62803 -3.6465328 -3.4764931 -9.193721 -2.932021 3.2810228 -9.692906 14.907009 2.0914655 -4.727004 -3.472032 -2.3208637 -3.4462774 14.247177 -2.9994423 7.254264 -4.2637897 4.282178 2.7985876 -4.1912184 5.22667 10.810486 0.23509572 -5.4086175 -3.6261172 9.483986 -3.020369 -8.3196745 4.973983 0.6633474 3.1761036 13.680033 -2.9582655 -0.049304187 -3.7095604 -6.1913757 -3.3252015 1.7491844 -3.067745 -2.6860626 2.135573 5.8261237 -6.018772 -0.26901475 1.4219407 -1.81474 5.2988176 0.2638394 -4.8794956 6.9529743 4.696431 -0.9183114 9.091008 3.064981 5.54045 11.728901 2.041382 -2.5838773 0.3599995 -8.965859 -3.9841058 6.2364273 -10.716049 -11.232926 -6.8017197 -9.6955595 -2.7616332 4.891609 -3.8521185 3.7871683 -4.3236065 2.9175422 12.519402 3.5861871 -3.753361 -3.181839 2.4337845 -2.5044904 5.9125533 2.121643 -1.3426254 2.7523663 -11.185275 -10.4193945 6.7266784 -1.4393834 -3.8932366 8.487382 6.044844 -8.3421955 0.4717877 8.229074 9.855146 9.06856 -0.6261632 -10.42348 0.3111497 7.018434 -9.979421 4.812769 -10.193117 -4.730216 -3.1082137 -7.710474 6.7293797 -14.010853 -2.7025588 -1.9509599 -1.9996625 1.2318647 3.805912 6.4235606 -1.7923884 1.316054 11.097331 16.18031 -6.520929 0.94605535 2.2762313 -5.034136 -3.296168 -12.344275 -4.3328214 -6.625189 7.6479173 3.328023 -5.909643 0.51858395 -2.8031492 3.822154 -0.07308026 2.0772536 -2.452439 14.562316 -5.61552 2.3403916 -11.132246 2.9191074 1.6959318 2.1100028 6.7624865	1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid is a quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, and 7 by 2,4-difluorophenyl, fluorine, and 3-methylpiperazin-1-yl groups, respectively. It is a quinolone, an amino acid, a monocarboxylic acid, an organofluorine compound, a secondary amino compound, a tertiary amino compound, a N-arylpiperazine and a quinolone antibiotic.
86289932	-1.5098883 1.5268345 1.2924218 -4.4741244 1.6839921 -6.8591356 -2.1581135 2.825594 -2.6510668 1.7670798 6.208752 -7.6831946 1.9863024 6.129939 0.10727106 -3.2267594 -5.80462 0.2693952 -9.712699 2.5405211 -8.163891 -5.785874 -5.9708858 -4.7302685 -3.8386495 4.549062 -0.37754104 4.635964 -1.1415205 -6.669103 -0.88634455 -6.1249013 1.5314895 2.7063432 3.8349473 3.1917922 -0.0800199 6.2081594 3.113402 6.383475 -3.1547496 -5.224393 -3.3487802 -0.025339149 -6.218378 1.8755611 4.201281 -0.8846803 -1.6191229 1.6848252 6.891457 -1.7779292 4.5146146 2.3257065 5.450569 -2.947342 3.5529363 -1.8086239 -4.4951706 -2.0354705 -1.9287937 -2.6917014 3.8094044 3.2110834 -3.821843 4.2211075 0.6645084 -0.45781732 1.1326711 -2.0505404 -0.014565609 4.7392592 -4.9880667 -2.2382133 -3.4805763 2.2454193 -5.6706195 -1.7207328 0.33051306 6.750176 -1.7811867 -2.0002506 0.009030111 3.6594238 0.59583133 -1.9699124 4.3227224 3.9374442 0.71377265 2.920038 -4.8327117 0.030196384 0.22086784 -1.1225618 -3.8824198 3.6087368 1.7488589 1.0521258 -3.60743 -0.0648197 1.9363589 0.25365177 -2.6871524 -2.7822075 -3.0860486 -2.8411717 1.544579 -3.3191223 1.199071 4.770154 -3.165239 -4.852788 -5.380493 -0.66464496 5.6086607 2.0928063 5.1149077 1.3316959 5.206527 3.35023 6.4413023 -2.6226015 -6.5325575 -0.0674199 1.8999864 -8.692402 9.725056 8.858922 1.6273953 1.127957 7.1280766 -1.4075273 -6.1704326 1.8150222 4.816884 3.2806008 1.4867835 -3.5057702 10.510241 1.0202298 -1.9205791 0.18824142 4.462094 7.382939 8.178599 -6.32343 2.4431674 3.942175 -5.837983 1.2828344 1.7650074 1.5833067 -13.983936 -1.5731541 -0.36988106 0.07554374 4.996106 2.822209 5.1536765 -1.8216622 -2.978757 6.413402 -2.8028808 -7.6374145 3.3048487 -9.660894 4.5309095 4.5630336 -0.96142304 3.450072 -0.48044688 3.6067517 2.6189313 -0.46192586 2.866992 -2.6194937 8.904201 1.7102405 -2.366557 -8.319752 6.7418165 0.3721532 -2.3149772 -4.249838 7.423684 -2.908672 -8.700636 3.3775692 1.4248942 3.2471821 13.256357 9.404467 -0.8827937 -5.500768 -5.365624 0.086777866 -1.7364064 1.3937769 1.482023 -2.8923287 -2.2118113 -2.5300086 3.0446093 1.0704997 0.17069215 2.021129 2.7338905 -0.31619614 6.460924 4.4601173 -0.64761835 2.6839125 0.4043668 2.9978302 3.1909451 3.5929868 -3.339002 3.922184 2.18209 -0.11793047 1.3450714 -1.3917627 -4.560134 -0.96579874 -8.636639 -2.881239 -0.033234753 -3.9767132 -2.2269049 0.789099 -0.4925335 6.139905 -3.6083221 -4.6573887 6.2014675 0.78672683 4.2171493 -0.8090422 0.8690429 2.5738173 3.3138146 -0.7863706 -1.2496368 -2.4390292 2.6747646 -3.1022604 -0.5250835 2.9836829 -3.2802198 1.9778826 3.5996752 6.2065234 1.8349406 4.827468 -3.3553822 1.5105608 4.3793874 -6.9339223 1.5465285 -2.97577 2.1447632 -4.0977554 -1.4120911 -0.9072475 0.69972837 3.678826 2.5998356 -0.34085998 6.3941307 -0.071347535 -2.7078917 1.9056302 4.9045963 7.364502 8.297496 -4.256334 4.4274406 1.4600722 -3.9907122 -5.4060063 -2.5046644 -3.489396 -5.7846236 2.1781197 6.318159 -1.4821974 1.9202468 -0.253103 2.476276 -2.9582396 11.049072 3.9322064 3.472807 -6.827605 -0.7148007 -5.2259 -4.192339 4.178582 5.26813 1.3912659	Hercynylselenocysteine zwitterion is an L-alpha-amino acid zwitterion formed from hercynylselenocysteine by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a hercynylselenocysteine.
5329103	-0.38839546 7.6240478 -5.3131104 -2.8270648 0.47532636 -1.5231719 -6.233163 3.5305676 -4.5377207 0.96309566 6.3669515 -8.044819 5.7756386 9.705674 2.571645 -4.115295 4.9824224 2.0761688 -13.301545 4.945932 -4.950697 -5.303099 1.0419328 -10.634626 -1.4907117 1.3803341 0.4632936 7.6139035 -3.7268698 -8.99059 -1.4621263 -2.749171 2.130683 9.397527 3.67776 9.718155 0.5937593 7.4382353 0.21067429 1.4363973 -0.31413966 -2.6047494 -1.6768308 -10.176816 -2.283711 -0.54341197 5.633262 -3.6754572 1.2244039 3.5213342 8.185346 -1.6476165 4.921142 8.446915 -0.14488326 -3.0840874 -0.33588272 -6.8221526 -3.978786 -0.67130613 -2.623252 0.033855267 0.39815885 5.9472733 -1.226618 2.373911 0.6696156 4.3624964 -2.578343 1.1206086 3.1016603 1.655059 -5.99571 -2.9084105 -2.9047222 -2.2578716 -4.082548 7.2036233 13.704732 10.617429 2.1142218 -5.001866 1.6925365 6.1343336 0.035324648 -1.2230563 1.7272626 0.42140955 9.698667 -4.324017 -3.5525012 0.6811035 1.2042192 1.4371612 -1.6988841 4.9801116 0.6742156 0.5212463 -1.998573 3.0739422 -0.36144966 -7.471933 -8.126387 -1.8010081 1.4829849 1.6017088 4.1401854 -3.7262378 -0.17813718 5.1688485 -5.0419 -3.725138 -9.687524 -5.494726 4.8696914 -1.7192076 2.4572823 3.307193 -0.59643406 9.107066 7.162987 -3.748562 -7.2122064 -3.815702 9.503969 -11.527623 11.681878 2.9845912 2.4257703 8.166297 11.403471 -5.850211 -12.750973 5.2204127 11.853855 3.457074 0.12177959 -3.3539696 8.535089 9.647489 -4.1202307 -2.4296691 -3.341567 3.694043 8.18444 -8.451117 -2.7063937 5.3408856 -6.8914156 1.0149462 5.1523705 -3.0177348 -17.541948 3.5848756 -1.2968253 -5.605853 8.243493 1.974816 2.5955472 -8.886009 -3.1390932 1.1583744 -9.429322 -2.7771454 9.363534 -3.5339923 9.753096 9.367775 -5.0209823 -1.1235507 -1.6706582 2.5618246 6.892813 -1.4252583 2.5512784 -4.339118 8.162642 3.9488444 -5.401341 0.7502013 6.5365043 -0.8524064 -6.287793 -3.4940753 5.3839326 -4.0679607 -11.231468 8.255688 0.67844695 0.10565707 9.378074 5.3030734 -1.5350475 -0.62686855 -4.3734465 -2.49012 4.0491714 -3.9227476 -0.09300366 -0.41506967 0.9916103 -10.298649 2.2660518 3.300132 -1.0936722 1.3582847 1.5772797 -4.6975937 5.1727915 2.3210292 -1.8997701 11.749318 9.052818 -0.14915541 9.619439 -0.19342566 -1.64841 2.863542 -0.5187049 -1.908981 1.3120968 -7.38443 -7.807044 -0.77804124 -11.1942 -0.8182515 7.2965226 -6.61499 4.0386677 -6.962835 3.082136 9.960995 2.200194 -6.705972 1.1453438 0.7870299 0.55912423 -0.09607236 2.7216673 1.1077682 3.3136964 -5.2705235 -2.3330128 0.57267743 -2.1032956 -4.3709617 7.7198186 1.2276422 -4.6701875 4.3216643 7.1427536 4.165602 4.9203825 -0.30133364 -5.262539 -2.843242 7.352478 -3.9393756 0.8253754 -9.491132 2.971315 -5.200888 -8.646036 0.9693009 -6.802527 3.1513727 2.9158792 0.830036 3.8003886 4.036767 1.9408562 -2.819535 4.560446 9.1157675 7.2657967 -6.869499 2.2357125 7.5591335 2.2746892 -4.76017 -12.380789 -5.8865867 -5.978843 7.8438554 6.429341 -0.45555115 3.610464 -0.006857075 5.500608 -1.7917824 1.9389269 2.9012551 7.405356 -4.5071917 4.5066223 -6.107728 5.2115965 4.535749 1.2691884 3.8827443	SU11652 is a member of the class of pyrrolecarboxamides obtained by formal condensation of the carboxy group of 5-[(Z)-(5-chloro-2-oxo-1,2-dihydroindol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylic acid with the primary amino group of N(1),N(1)-diethylethane-1,2-diamine. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor. It is a pyrrolecarboxamide, a member of oxindoles, an organochlorine compound, a tertiary amino compound and an olefinic compound. It derives from a 3-methyleneoxindole.
6300471	-0.98460627 6.2940035 -2.386129 -3.1784189 -0.64135605 -6.026994 -6.6611977 2.5038123 -4.4534564 3.6226523 6.030812 -6.2196474 3.0950284 7.606384 3.3305318 -2.7244904 2.5264103 0.93268204 -9.061082 4.5443 -2.4036508 -1.9748614 0.64980125 -7.273419 -1.6492153 -1.1288898 -0.39121342 7.90715 -3.0012927 -4.8851995 -0.8273953 0.01894416 3.0489068 4.623194 1.2710125 5.3050714 2.0901036 2.3612654 1.4414829 0.63730454 -1.1481864 4.540387 0.723514 -4.2030907 -1.8886372 -3.038716 6.6422534 -4.149839 -1.1631098 1.8985997 7.2727666 -0.16016331 2.6390452 3.5676455 -0.35678375 -0.5930411 -3.1003656 -5.198133 -3.8099084 -0.5810377 -0.52842623 -1.3787726 -1.3815427 2.7208889 -2.41321 1.6040975 -0.3579732 0.25207478 -0.05477956 2.1943858 1.7860805 3.17538 -3.6854765 0.6484174 -2.9565198 -1.567827 -6.515641 4.8394423 5.130179 6.1667643 0.6620425 -4.378056 1.6737387 0.5115638 -1.2223852 -1.9175007 -1.0466509 -1.9913279 5.9746037 -1.9026089 -2.640477 -5.7187433 1.7698768 2.5706556 1.5996798 1.0140343 1.559617 -1.4468455 -5.159016 -0.30935317 -1.6229824 -4.7020097 -4.9394298 -3.049243 2.4202795 1.4034553 -0.6218288 -5.1308384 1.3569266 2.9181025 -1.4676471 -3.6212003 -6.644906 -4.1533666 4.797185 -2.7934916 4.56975 3.273992 0.27884233 4.577489 1.4819901 -2.036263 -2.1383476 -1.7461771 6.75807 -5.7652836 6.4854507 4.8521276 -1.1255351 2.5032122 4.326923 1.1387049 -7.819273 1.7606192 5.431341 2.726162 -3.0365374 -3.2279005 3.2178595 4.6626663 -2.3485985 -0.29470655 -2.0193732 3.5775416 8.676531 -7.8840303 -2.1430984 2.0970435 -5.3215303 2.4759505 6.3681145 -4.5421286 -10.320265 2.5073805 0.11561514 0.1473726 3.226228 1.1254933 2.4584773 -7.1275 -2.8521173 -0.21563761 -2.377499 -2.1025362 5.1716685 -3.2364175 9.28927 5.957889 -3.5207996 -2.5017405 0.35712782 -0.95266235 5.343118 -0.08186904 2.555257 -3.180469 4.9237814 0.91058725 -4.1413093 -0.72207063 7.241426 -1.0103841 -5.242817 -1.8740416 3.3256457 -3.257394e-05 -7.792627 2.0715406 -1.5555444 -0.5258696 6.5769687 -1.9019274 0.36405903 -2.8619134 -3.564638 -1.936919 3.211757 -1.6194948 0.37024313 -0.9477494 0.14968288 -6.4720044 0.6653702 3.125918 0.32808724 1.2370465 1.1738312 -2.057879 7.923985 2.8865092 -1.2775922 7.1201987 3.2866902 1.8496938 5.6452 2.0135639 -2.3248153 2.9469016 1.6081989 -2.6716886 2.5094337 -6.933513 -7.122551 -1.6082594 -7.5113416 2.080567 6.2314677 -1.1723189 1.2449421 -2.1907592 1.6871045 9.347485 0.37322497 -4.434954 -1.6011968 0.55307096 -2.956581 -0.6267463 0.3138333 -1.709189 0.31299365 -3.1686542 -2.0169172 -0.48967147 -2.075197 -2.9554167 2.8508294 0.19601865 -4.1532617 2.422064 1.1564732 4.6956964 4.285184 -0.7876374 -3.8364146 -0.063076004 2.8932848 -2.7397928 0.5718727 -5.9851885 -2.0424552 -3.8910477 -6.0313373 2.3253324 -5.8112407 0.24628186 -1.5221581 1.6227357 -0.22564447 2.9631248 0.36310613 -0.7196711 2.2482352 6.1473007 7.5727563 -4.834629 2.8240864 4.6046224 0.8040004 0.21738616 -7.145677 -4.6972494 -3.525138 5.6567264 1.6740983 -1.945103 4.5974693 -0.48014516 3.0205655 -0.6082866 2.3298483 1.3277377 5.299776 -2.799812 1.1939477 -3.7747498 0.9586118 1.797694 1.2276849 4.632548	Alpha-(4-methoxyphenyl)-6-methyl-2-pyridineacrylic acid is a monocarboxylic acid that is acrylic acid with substituents 4-methoxyphenyl at position 2 and 6-methylpyridin-2-yl at position 3. It has a role as a metabolite. It is a monocarboxylic acid, a monomethoxybenzene and a member of pyridines. It derives from an acrylic acid.
9788	-0.6521748 1.5484118 -1.706786 -0.006839305 -0.88660383 -1.4895933 -1.4092262 -0.36489826 -0.90791804 -0.0020610467 1.1091831 -1.5727279 -0.9960114 1.323265 -1.2933118 0.28121594 0.8273535 -1.1668751 -3.094638 2.5014448 -3.1426582 -0.8331772 0.040448353 -1.2030835 -2.0720212 0.30316818 0.48386496 0.37502277 0.9908364 -0.7098819 -0.78474665 0.052370228 1.0359368 3.0550675 0.119909614 0.80146945 2.1067452 0.41233164 0.13649352 0.5107323 -1.4879168 0.25239465 -0.3255465 -0.7155614 -2.1391563 -0.708102 0.58183974 -0.8878169 -0.087765634 0.6404246 1.2920703 1.7936676 0.10151221 0.50230736 0.7841946 1.6893262 0.5033716 -0.41564494 -0.1601812 -1.02194 0.66936636 -0.82910514 0.8933177 0.87591046 -1.2667443 1.1364402 2.0029225 0.20319766 1.2412837 1.219858 0.2019195 2.028057 -1.0050085 -0.5751292 -1.4873779 -1.2943577 0.19189014 0.6472496 1.3320702 0.6794929 0.019415915 -0.98548204 -0.40654278 0.8593266 1.3312105 -2.5683923 -0.36934417 1.4903105 2.856464 0.15301117 -1.8976599 -2.7616649 0.41259766 0.20994423 -0.4512247 1.248058 1.217915 -0.9525697 -1.6414211 0.9473331 2.397644 -1.1288061 -0.58636266 -1.3703959 -0.829057 0.76040775 -0.887756 2.2653234 -1.0807232 1.0433751 -0.32875037 -0.235923 0.10329867 -0.6120847 -0.72257566 -1.1554422 -1.0972462 1.5967164 0.41667992 0.46243167 0.47291493 -1.0896868 -1.751937 -0.41485173 -1.0345352 -0.31629527 2.599515 2.502834 -0.9086393 0.11837745 1.8227384 -0.16008797 -3.328372 1.4469693 3.1955574 0.97163004 0.1683154 -0.3828423 2.3705223 -0.7334011 -0.065323725 1.2475005 0.65187216 1.9381188 2.7429984 -3.922525 -1.9193702 1.7684658 -0.76737213 0.43303016 -0.4598601 -1.6254375 -0.78098327 1.887549 -0.13873176 -0.20948173 2.9515624 1.980219 0.0842997 -0.38759682 -0.7427005 -0.1698551 0.26223117 -0.17094998 -1.1585613 -2.4692469 3.9893389 -0.17567031 -0.7550573 0.29689705 -1.0315728 -0.011437945 2.622663 0.393588 1.123137 -1.6592487 3.2043138 0.9909024 -1.0457911 -0.8525346 2.0735407 0.3365019 -1.753792 -0.038470495 2.300842 1.2522265 -2.2659748 0.43688592 2.2367277 1.5238079 3.3914037 1.4206424 0.61718786 -2.5978847 0.4906503 -0.81284165 1.4218277 -0.13746706 -0.038868025 0.72308964 -0.054653257 1.1435859 -0.053701706 0.7620739 -0.80684954 -0.26486006 -0.3813408 -0.39625075 1.4581183 1.2163805 -0.16943668 1.096128 0.85100627 0.90371585 3.0265586 1.1573368 -2.0985112 0.62646526 -0.7712352 0.45549512 0.81032276 -1.1677105 -1.5772097 -0.070660405 -2.1373377 -0.34533668 -1.040345 0.64848554 0.008624624 1.3995122 1.4781404 3.1099281 -0.26767963 -0.6500317 0.9789675 1.0509104 -0.647736 1.5039225 -0.49626678 -0.5813466 -0.17562887 -0.17536415 -1.020964 2.2814667 -0.12837392 -1.5462073 0.5798974 0.568491 -2.6893017 -1.018387 1.3497342 1.6713089 1.503343 1.3821032 -1.8490103 0.34737018 0.8270508 -0.9060033 1.0445144 -0.13211483 -0.5557624 -0.108171925 -0.19393446 0.23367557 -1.0538671 -0.6276093 1.2939885 -0.76542217 0.594882 -1.3441876 0.57898474 0.17197677 0.64621615 0.6826787 3.4618464 -0.8350737 -0.51901925 -0.02773498 -0.9564705 -0.69303304 -2.112376 0.70609355 -0.21941683 1.3728316 1.498914 -0.18965705 -0.9734166 -0.7635751 -0.5206548 0.5459981 2.4971533 -1.0629644 1.9169525 -1.9903514 -0.2000217 -2.7081957 -0.21215728 1.5513599 1.422827 1.0349295	Difluoroacetic acid is a monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines. It is a monocarboxylic acid and an organofluorine compound. It derives from an acetic acid. It is a conjugate acid of a difluoroacetate.
71464582	3.5012395 10.468688 4.4019566 -13.64789 2.538243 -17.844313 -4.2119546 9.702966 -3.890563 6.148913 8.009113 -16.457949 -1.4442846 -4.0006413 -2.5384147 -8.046758 -0.8327689 6.255571 -23.655363 3.0000148 -12.560198 -10.913866 -2.6784084 -24.103277 -8.077037 12.779051 1.3261735 16.619383 -10.534497 -11.497748 1.9530046 -8.535988 -1.4540008 14.07077 18.310278 10.559057 -10.438999 26.054165 -2.1074402 13.53419 -9.304223 -12.655464 -2.3845725 -5.7638783 -19.12589 -1.3368884 -5.068462 8.934426 -2.2133849 20.25546 14.994777 5.6083217 11.9512415 9.579888 14.823742 -10.787042 2.072388 0.45506722 -0.60276437 -5.1239944 -2.8684163 -22.277224 3.1751173 24.14005 6.0064855 2.7806597 1.7532332 -0.62659055 7.2786174 -4.789472 -0.30038095 0.56468415 -13.431833 11.756399 -4.921094 -3.1228626 -10.100934 15.654548 2.1872127 6.357466 -15.789356 -6.39164 -1.6141027 13.549525 7.0488667 -2.4769952 9.697781 8.392615 24.245398 -11.925176 4.025088 9.606405 8.100536 0.16764441 0.47036666 -2.9118261 6.8361897 0.22402652 9.368193 10.584976 12.562411 6.994378 -13.350765 -1.9158906 -12.467052 10.161582 1.3861763 1.2894741 4.150868 17.802418 -10.01244 9.618487 -12.78072 -3.079023 6.9090624 -4.293185 -4.1106772 9.6448345 14.840762 18.221388 22.91275 7.2891545 -15.949652 -4.0323734 8.182532 -32.24538 19.94705 22.79689 -2.6226346 13.388454 20.166943 -10.047676 -12.135167 13.962311 21.222609 -1.553812 8.452602 5.833302 30.081003 4.223552 -15.45029 1.1890022 0.79480195 9.339457 27.385498 -30.45504 -11.540666 23.62913 -18.053339 4.2590775 9.179891 1.1648571 -14.737685 6.496834 -8.1941805 8.331603 18.467306 21.473024 32.66054 -3.780926 -25.812992 4.0482583 -12.369716 -14.276343 13.606085 -0.25279084 23.78225 19.342407 -13.579509 12.070331 11.504701 19.931273 -0.8352246 1.864079 -6.08063 -2.192519 29.102827 14.584651 -24.372578 -24.341618 -0.13823266 2.598214 -13.791823 3.4990745 13.346184 7.320911 -2.8571417 -0.3402659 10.088604 15.337704 7.7701645 25.44205 -2.9254732 0.7337211 -1.1185006 2.8513122 4.022808 13.589047 9.201 3.264475 -13.495244 -1.5494913 8.498986 13.682289 4.128452 -12.937863 1.9330032 1.9852024 0.65134597 6.2756734 -7.30648 -3.5300672 5.021188 -17.062714 -1.2468538 2.769167 -13.177734 -3.6704636 18.845123 -7.5445194 -7.229084 9.160451 -11.532944 12.244919 -33.675674 0.3561045 -12.70871 3.5636895 -10.336177 13.863836 2.430445 5.8473206 -9.702725 -9.879739 2.6330795 2.886217 25.519148 0.46365628 -12.767363 -0.67442894 -3.6740212 -4.990832 4.9952335 -4.6617317 8.8031225 5.1211305 5.000313 -6.9542174 -8.0101 10.4619255 12.1533575 -0.79566973 -5.2303486 4.766311 5.4207993 -0.89549494 11.193812 -18.75657 -12.5663595 -4.203432 0.55225515 -11.776528 0.74324465 -7.210101 11.758306 -1.5541024 3.5891304 -8.999487 16.409868 -6.872469 -9.06609 -6.6553874 4.3701043 5.9196568 9.502827 24.698683 -7.827741 -10.410503 14.501575 -4.310953 -9.337818 -3.2042782 -3.8550577 -3.9430866 18.90656 4.22877 0.24405181 -5.4934406 15.285592 10.143383 18.088083 2.1131866 18.698008 -2.7802742 7.000575 -20.680443 8.511679 -3.861509 10.861972 11.260979	3-alpha-D-glucuronosyl-2-palmitoyl-1-[(10R)-10-methyloctadecanoyl]-sn-glycerol is an alpha-D-glucuronosyl diglyceride in which the acyl groups at the 1- and 2-positions are (10R)-10-methyloctadecanoyl and palmitoyl (hexadecanoyl) respectively. It has a role as an antigen.
135499974	1.6070118 5.2094254 -4.9065723 -1.6614573 -1.0076957 -6.810789 -3.4596417 -0.34969592 -3.7222767 2.8035052 1.4338427 -3.6623852 0.38643995 4.4180775 1.2209738 -1.359546 2.9628453 2.7888126 -3.5590534 5.929935 -1.8695126 -1.8899713 -1.9978808 -2.9842734 -2.0119321 0.73901546 -1.3134785 1.5549273 -0.85130763 -3.3279428 -0.058548793 2.3619995 2.0932894 6.3607683 3.7700558 1.006095 -1.225853 -1.0851524 -1.3912728 -0.49102104 -3.0806477 3.1742833 3.4899023 1.3169699 -2.4687858 0.3011124 5.3539443 -2.7912874 0.0036750585 -0.37555122 2.578998 -0.21556957 2.542243 1.2270952 -2.1422577 2.5335228 -1.0025889 -0.9450923 -3.7690828 -1.5222094 1.1982402 -2.8511076 -0.27228367 5.7094064 -4.761479 0.049307212 -0.75728136 3.5142896 -4.0170007 0.4102883 -0.2779924 5.5778284 -6.0105977 -4.6051207 -0.28152058 -6.1422725 -7.661879 4.832705 6.0601606 5.998177 1.1456506 -4.1117043 0.23391688 5.6760926 0.60654616 -0.35905212 3.0788574 -0.65436053 8.551443 -4.074194 -3.1848335 -4.7733164 -2.788506 3.415719 -3.083434 4.878117 -0.7409315 -1.0120339 -3.2331648 -0.8185962 3.133748 -10.129877 -5.9660516 -2.286368 6.7594934 0.2528224 -2.7084527 -3.5784872 -2.5863862 4.4589005 -1.1469816 -2.4645345 -4.645542 -3.6135628 6.7813454 -5.2403603 3.7612045 1.9580076 0.8741168 5.6699367 2.0641832 -2.8647363 -4.120351 0.8729547 8.611049 -8.510765 9.338854 3.8097813 -0.7877772 3.6528046 2.3827603 0.9912914 -8.919209 3.660033 10.6881 1.1152631 1.2555474 -2.2848368 2.8657072 5.1252146 -3.638167 0.6985339 1.0309917 2.5346382 9.053751 -3.6176343 -4.638629 6.5090714 -6.4943776 2.8428047 5.652291 -3.0438573 -6.686995 0.943002 -2.2724154 -2.8914404 5.4235744 1.7554235 2.642616 -8.961262 -2.969966 -0.9894365 -8.971165 0.5055877 0.06145245 -4.0274982 13.759497 4.957623 -0.5266354 -4.16193 -2.2068236 0.48902225 7.8871026 0.9910706 1.6206046 -2.8172233 4.5570016 5.9207897 -5.3743367 2.2388406 3.6997273 -0.7303169 -6.185925 -3.2575068 4.196034 -2.28699 -2.9932687 2.1419187 -1.1213043 -0.6961156 11.121706 0.22420166 2.6577604 -2.4853327 -3.743184 -0.90928024 3.8328686 0.41512766 -0.33753794 -0.36359423 4.4678564 -7.0887527 2.571873 2.925519 0.81414574 1.6951406 2.0995884 -2.0424552 2.28766 2.72125 4.0928397 4.6150827 2.621045 3.3725734 6.022112 5.1362925 -1.6058617 -0.8800582 -2.351003 -2.45686 5.348059 -8.128185 -2.269582 -3.228164 -6.7056813 -2.8114638 1.8514001 -2.3218968 -1.8409002 -1.4404522 2.3117313 3.8443522 1.9276903 -1.4012406 0.30438852 2.2533689 -1.9161642 1.038212 -0.4201989 -1.8814036 1.2681483 -7.0645595 -4.8558125 1.2707034 -1.9978806 -3.200295 2.4798393 0.21025163 -3.218597 0.9768473 5.382138 6.776169 -1.1458318 0.45626265 -1.450786 3.619626 5.398467 -4.577978 1.0959712 -5.9295225 -3.328292 -3.5768049 -7.278922 1.5739391 -4.6571426 -3.1554875 1.048696 3.279601 5.083369 4.684664 -0.78452015 0.63106954 1.5248516 7.2089887 6.7788725 -3.9237187 1.4654199 1.5303155 -4.629015 -2.8039963 -4.508304 -4.2581654 -1.4948261 4.1779103 1.7930009 -4.415503 1.9316533 1.0630841 3.5539546 -0.42736945 4.5437145 -4.526121 6.461752 -1.1516426 -0.3630628 -9.035507 0.8907269 0.6731902 4.406971 1.7527385	Pyochelin II is a pyochelin that has S-stereochemistry at the thioaminal centre; the diastereoisomer with R-stereochemistry at this centre is pyochelin I. Pseudomonas aeruginosa produces a mixture of pyochelin I (major) and pyochelin I (minor) via condensation of salicylic acid and two molecules of cysteine. The enantiomeric compounds, enant-pyochelin I and II, are produced by Pseudomonas fluorescens.
16760302	-0.32080102 0.97257805 -0.0036299825 -0.8919573 -3.4971058 -2.6856472 2.3358374 1.0713575 -1.1531653 1.3688004 1.8876001 -2.2509778 0.82817936 -1.7409767 -0.3688752 -2.3894787 -1.1691346 -0.8812864 -3.0188904 2.377151 -3.8272824 -2.6520493 -1.4908375 -2.4597566 -1.642471 0.71660537 0.45495152 1.0216589 -0.0052965563 -3.9863667 -2.0435221 -2.773766 0.528754 2.9251575 1.9571333 1.1279131 -0.23785888 1.979794 1.5029724 4.0986457 -2.4140048 -0.013035711 -0.054902464 -0.15033641 -2.480844 1.3320031 0.93878675 0.23510483 -2.454487 0.9737741 4.074302 0.5355648 0.98909163 2.5820613 2.5303743 0.8200424 0.78809386 -0.626714 -0.6285722 -0.34593588 1.0788935 -0.91139483 1.0540295 1.4414628 -2.3281944 2.3001056 2.2847066 0.38261765 1.1259044 -0.79532146 1.2418727 2.5434582 -3.6384535 -0.9902956 -2.272787 -0.9223048 -2.0979047 -0.09358555 -0.06961192 1.617288 -1.9090819 -2.8747668 -1.2089059 2.3365748 1.2465837 -2.4219856 -1.0368052 2.167466 0.81440043 0.9038013 -0.3880698 -0.27399462 -0.6411114 1.2349551 -1.4864603 1.8019307 1.78285 -1.9183978 -1.2789413 -0.92160743 1.9861339 -0.7362432 -1.8155745 -2.0353894 -1.3449441 -1.3971308 -0.8913541 0.20928365 -1.0513014 2.158988 -1.1976856 -0.3052527 -1.8896506 -0.22622721 -0.10138261 0.669513 1.2829058 0.087172285 0.8661257 1.5133083 1.0116363 -1.1127064 -2.097303 -1.3047475 -0.6046839 -1.3992404 2.9248405 3.6768148 -0.35550737 0.25772434 2.8212926 -0.89609647 -3.0669389 1.0199878 2.101953 -0.40373045 0.9809615 -0.9068972 5.392928 -0.5974581 -0.64234185 0.49430275 0.4640652 2.7586546 4.368597 -2.5840473 -1.5214536 2.4460552 0.87130326 0.4330336 0.34386587 -0.6628593 -3.892912 -0.28101876 0.053561196 0.3742808 4.150174 1.034575 1.3772391 -0.6886333 -2.8739605 0.6357255 -0.9547042 -0.9610403 0.21907131 -4.683723 4.6497507 2.3301044 -2.817151 1.6466614 0.003138341 0.9541898 1.1131027 1.0718349 1.0273962 -0.27334976 3.5203028 2.1214252 -0.21121344 -2.643875 1.9152853 -0.8887065 -2.2439163 1.0804614 0.36855343 0.18124093 -3.3843417 1.7271523 1.7052656 1.2775571 3.9195426 4.2056713 1.144547 -0.471142 -1.3597685 1.0815327 3.3162382 1.2224787 0.94712555 -1.2064329 -2.5471103 -0.4993703 1.9010246 3.5681937 -0.7508735 -1.2627295 1.651647 -0.19715005 1.4024426 2.2709813 -0.09670192 1.1607419 1.2211921 0.064339206 4.3588924 -0.3390674 -3.2228754 -0.019326538 2.0203543 1.853612 0.9572812 -0.278449 -1.5974984 2.088875 -4.752444 -0.43093008 -0.5119424 0.6860056 -1.5671145 1.1031293 1.078494 2.5736592 -1.8625689 0.016727746 1.1154741 -0.27141747 1.4693292 -0.04114653 -0.9524909 -0.0007275492 1.9495863 -1.2554102 -1.8788811 -0.2605138 0.51027405 -2.2397726 0.72666365 0.46299046 -3.305596 -1.0836599 3.032446 1.2195041 0.5135404 2.6511428 -0.4938767 0.50165546 2.0941877 -1.9552532 0.23818275 -0.62052596 0.6913873 -1.6797745 0.09306295 -0.21623996 -0.8850716 0.5018885 0.9917913 -0.9709939 3.0365248 -1.5728874 -1.1147822 1.2785653 3.0611594 3.1916394 2.5487764 -0.4652551 1.099341 -0.3956192 -1.3619955 -1.7829583 -1.0395477 -0.79081094 -0.8612611 -0.4225283 3.4696403 -1.019145 -0.3321679 0.5261968 0.6362825 0.10824014 5.1193786 -1.1456196 2.2518852 -3.0775628 0.040248096 -2.375678 -0.6675937 -0.01726184 3.6079419 0.44141117	Monosodium aurothiomalate is an organic monosodium salt of gold thiomalic acid, comprising a sodium cation and a monovalent aurothiomalate anion. It is a gold coordination entity and an organic sodium salt.
25202889	-1.0623602 1.5181684 -4.679871 -8.915832 -10.003574 -5.2923393 -4.183683 2.0760343 -0.9079953 6.2218146 7.4633894 -8.372065 4.4002423 7.55437 4.1222696 -6.1734886 4.878378 -3.3850589 -14.819438 -5.292113 1.8811115 -8.986055 -4.4992576 -6.468141 -3.2675514 -6.468773 2.790868 15.418958 -3.534748 -6.238332 -0.8182593 -2.9760945 -0.22539204 1.2498441 8.072839 5.564673 -1.537116 3.6454537 1.1286309 -0.7326526 5.1942186 -1.146595 -0.80097216 -12.144238 -3.97267 -0.060607925 1.8955127 -0.46861422 0.37097088 6.98888 9.631042 -4.788134 5.3124247 10.444205 2.8173134 1.1679446 -4.6407504 -4.7738996 -2.3100252 -6.118953 3.543636 -5.3591733 -1.450103 9.422604 -7.238829 4.3487597 7.856055 1.6393896 2.4341435 4.4540863 4.8955097 2.5499768 -12.117191 -1.0291746 -3.263839 -1.7586951 -8.158995 6.4893584 6.842454 3.0038083 -4.463678 -0.9355068 -4.2774315 6.2851944 3.4784007 -2.2734652 1.3897116 -4.5258627 7.3849645 -2.0865467 -3.190633 0.3374919 4.5010443 -0.6457195 -1.7566415 3.8725533 5.6584373 2.0915709 -1.2731711 -2.1196513 4.3511257 -7.789296 -9.754887 -3.623044 -0.5549587 2.3277571 -0.43422216 -1.6828992 0.8202054 0.8680968 -2.219179 -0.9147256 -10.138853 -3.6871688 1.3872157 -3.325386 -0.5193175 2.5370822 4.400716 12.399832 4.806075 0.04932648 6.1770253 3.5989325 2.0620022 -11.847106 8.819652 6.8316298 -1.5436007 4.9704103 7.8702693 -1.3783243 -13.209581 4.5929303 11.719709 1.9183867 -0.9936971 3.4079068 17.4804 11.228565 -7.985121 -3.0854807 -7.1410837 5.9716415 6.700776 -18.698706 -3.3420868 0.6787915 -10.352483 -0.7904613 -3.488792 -1.835944 -20.33828 7.8062162 5.001924 -4.381151 6.2337117 9.145775 7.7045116 -7.3416886 -9.02225 4.5011487 0.5558202 -9.234666 2.5131693 -2.7069197 5.0636983 8.930903 -7.894041 -1.9142181 1.7313333 12.3710785 1.4482592 2.5443692 -7.1956744 -4.5856385 10.218442 10.057511 -4.581155 -3.86109 0.55501616 -1.4931438 -10.356827 -3.2725768 4.145559 -1.1329026 -10.364444 7.236714 0.6756141 1.852481 2.8893723 10.31109 3.4424522 -1.7979017 0.6676251 -1.0448804 11.313275 -0.95739126 1.8488715 5.1993346 -0.42910945 -3.9250038 2.090978 8.027164 -2.566676 -1.2332788 6.129228 -6.091093 4.5405154 0.69254804 -4.068376 4.628976 0.38012597 -7.3585105 5.489283 0.48610348 3.2971315 2.3320577 4.3157043 2.246895 0.38132122 3.0595124 -5.6052265 4.1052904 -9.905225 3.9435222 1.1731093 0.018633932 0.38071117 0.7909039 4.227877 4.350469 -1.4361835 -6.836308 4.052468 -0.084835485 -0.99204963 -5.7740417 -3.7361257 -8.42997 -1.2766839 3.1903367 -2.092625 -2.638963 -1.836359 -0.111377865 0.47365433 2.4568436 -4.2584085 1.4638898 2.6935952 1.4445062 -0.40081248 2.1619425 0.12669687 -3.0098853 3.346099 -2.8476582 2.544022 -3.0147316 -1.1628639 -11.108729 -5.656468 0.9848022 -3.3046646 8.515747 3.5636656 6.689966 2.7794807 -1.5433314 -0.1563546 -5.586082 2.0957143 12.449069 2.1973238 1.1310871 2.1574078 9.040214 2.3084536 -2.652176 -15.714815 6.6706443 -7.1546097 2.1139405 5.510634 -4.321558 -1.9432117 2.7897325 10.871835 5.5222387 8.2818 4.2925553 8.260751 0.27774853 -2.6004527 -10.108443 2.6617947 2.8697388 3.5694005 5.531985	Colupulone(1-) is a beta-bitter acid(1-) that is the conjugate base of colupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a colupulone.
91858235	-2.1415658 5.7325587 2.8643577 -0.0075678974 0.2597891 -15.910664 1.7442667 -1.3687952 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.5693817 4.1598706 -0.91398644 4.832706 -6.6453137 -19.856472 8.586226 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0.8487171 2.3257954 6.847143 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.43328 2.3817832 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633098 4.9739304 -0.2863654 16.601706 4.9956794 -2.291647 7.808334 -0.5915653 11.877016 1.086219 -3.6905894 7.6389885 -2.7648544 -0.8725941 3.1252842 -5.8152423 0.50751036 4.383422 -4.437411 -0.54989594 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.73656255 1.8447189 -6.80175 -5.4346294 -3.7967372 2.223591 3.5902524 -1.2844388 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.043358184 8.8116045 3.7954543 -0.40315825 2.1368506 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.6749847 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.32535 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997386 -5.7168937 -0.2704389 4.017728 -1.5704203 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.3643928 -2.460676 1.290933 8.137972 8.710623 -1.921868 -0.29101905 -9.155352 1.3946896 -8.078786 -0.42089662 0.3279086 -3.907982 2.8614953 -6.4648128 2.2520626 -1.2114959 4.9758472 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600442 6.1438656 2.0800614 -1.5055801 -6.408724 -2.9119558 -4.565031 6.165231 -0.75674176 1.0560912 3.137231 -5.600255 -1.9175832 -2.312533 0.45931488 7.398263 -2.7152824 -8.305139 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587892 8.599746 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511875 -1.9634635 -0.5530569 7.0604153 2.4884422 1.3616647 -5.3159018 -1.6002141 -2.83245 2.7711594 2.6155043 -5.8709855 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.312571 4.0227675 -6.888741 -3.7220259 1.6996773 -0.09850152 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.7736871 -0.113977045 0.11418322 0.258599 11.545533 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781816 0.26579568 7.218932 -6.6903243 -5.2253346 -4.1757736 9.667438 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Alpha-D-Glcp-(1->2)-L-Fucp is a glycosylfucose consisting of an alpha-D-glucopyranose residue and an L-fucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from a L-fucopyranose and an alpha-D-glucose.
25053150	-4.2147603 5.719715 -4.2158637 -2.421132 0.10386068 -6.766528 -9.505188 1.573248 -0.9340261 -1.0664258 8.999916 -8.292035 1.5546882 12.255785 4.144622 -0.926761 6.424906 0.72677493 -15.961618 7.9150763 -5.924419 -5.264882 -0.28758588 -6.4886146 -1.3116013 -2.4078875 -1.1754806 9.875481 -3.1826167 -6.8672943 -2.0508795 -4.249241 7.757915 8.943565 0.84597564 7.848617 2.3487875 4.691335 1.1735289 -0.9427111 -1.6506234 2.725212 1.8488297 -8.229767 0.037809234 -4.0601335 10.100433 -7.7106404 0.5121003 2.7399492 6.9076557 -1.8338734 6.057586 5.903845 -1.6208564 2.8139942 -5.4632983 -4.465055 -7.40055 -2.33308 -1.1295899 2.6066215 -1.7612901 6.027626 -3.7060325 0.66388047 0.6379224 4.05575 -2.253443 4.6485343 1.566055 3.6600702 -1.5446554 -0.8033643 -2.8001795 -1.8494718 -3.4522161 8.886945 11.619623 13.531158 1.848607 -6.0285063 -0.34925297 2.913142 -1.8260959 -2.8053617 -0.6950991 -0.8551657 11.60307 -2.8599253 -4.1360116 -5.991032 0.13934837 3.3333938 1.206757 6.16038 -0.71540207 0.84931254 -8.319966 1.8216529 -0.7072365 -6.6521 -9.524962 -2.536313 4.660542 1.3512604 2.3785899 -6.844921 -0.83946323 5.2091866 -3.2293365 -5.8332896 -5.224292 -4.1608405 9.123676 -4.81071 4.535451 1.4201139 0.36740482 7.453245 2.6230989 -4.5863004 -7.921026 -1.752178 9.217524 -7.0636625 8.987582 4.727802 -0.78951985 4.4696465 6.3799596 -2.0210388 -13.473304 5.6984005 12.62981 4.5452266 -1.517675 -4.3210526 5.214375 9.369652 -2.6723087 -1.9992465 -0.9220445 3.168541 10.269923 -9.172043 -5.8192015 4.740312 -7.118763 0.38537544 8.491264 -2.539827 -15.712818 2.440779 -0.2976973 -0.36068082 8.024366 -0.46713865 -0.6112019 -8.889206 -2.6917877 -0.5951821 -8.576195 -3.9279757 6.2194405 -8.210682 15.70418 7.442981 -6.495746 -4.2521553 -2.6691527 -1.3048476 10.097206 -4.525721 5.2853765 -5.434813 4.4116445 -0.32670262 -5.2294097 1.4564891 7.6346264 -0.7805145 -5.36032 -2.5231948 7.2249417 -2.9462764 -11.675408 7.118612 -2.4478276 -0.43278384 13.200539 -1.3088061 -0.31167486 -3.4528534 -4.400028 -1.2873654 5.7882195 -5.698048 -1.5173823 -2.8917599 4.7330337 -10.747847 4.3228493 2.8831656 0.41542935 3.3290393 0.21650295 -2.4915495 8.295819 3.2034612 -3.311603 10.470105 3.0841086 1.7949847 9.82791 1.4880462 -3.5189424 4.383639 -3.974382 0.093785256 5.725907 -13.786004 -7.4311543 -4.547829 -8.535493 -0.9092991 9.33371 -8.770259 3.8448257 -4.7663636 3.378321 10.772697 2.6909366 -2.4977217 -2.5432854 1.0648146 -1.310959 1.5350534 0.063983396 0.78936327 2.497319 -8.384025 -4.645362 1.4817332 -2.220933 -3.8063974 7.224832 2.4807 -6.2212553 1.3728243 3.6277514 5.6901903 7.432537 -1.5048584 -8.007659 -1.5908248 4.154696 -4.158844 3.1756377 -8.02319 -0.4129652 -3.7435293 -8.561399 5.966459 -10.270337 -0.7186608 -2.217655 1.1239089 1.7782345 3.5833447 6.054782 -5.0636706 0.7973673 13.2222395 13.717412 -7.257869 5.4090853 9.300778 -1.3801196 -2.8304982 -13.502268 -9.937644 -8.414671 9.066746 4.559187 -3.2426932 3.2475946 0.8340683 6.1132736 -1.890602 3.658345 2.080816 10.950597 -6.9532204 3.8466651 -3.6599772 0.8399012 3.8613882 2.631237 5.0169663	Cladoniamide G is an organic heteropentacyclic compound that is 7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole substituted by chloro groups at positions 2 and 9, a hydroxy group at position 7, a methoxy group at position 13, a N-methyl carbamyl group at position 7 and an oxo group at position 6 (the 7R stereoisomer). It is isolated from the culture broth of Streptomyces uncialis and exhibits cytotoxicity against human breast cancer MCF- cells. It has a role as an antineoplastic agent. It is an organic heteropentacyclic compound, a lactam, an organochlorine compound, a tertiary alcohol, a cladoniamide and a secondary carboxamide.
53319974	4.1386065 8.169687 -4.854614 -4.871977 -8.652216 -7.7570233 -5.2587166 -1.2053629 -0.2032094 8.488225 7.66766 -9.919558 0.31945115 14.238382 -0.5584635 -1.2487278 11.265479 -1.7310389 -12.532831 6.4608126 -7.865708 -11.612362 -8.701086 -3.5274858 -9.4312 0.23281735 1.3359437 18.975195 -1.8225054 -6.588725 1.1851171 -0.5612513 -2.8986578 8.761467 12.068597 3.1259274 -3.8321488 4.858569 -6.3936443 2.1010952 -2.8639364 1.295555 9.651041 -5.387756 -4.6701016 -6.8254724 3.3350222 -2.735944 -1.0647784 5.8359118 9.249752 -3.0300622 5.1830096 2.8230443 1.9661291 6.9219213 1.5844772 2.6358829 -1.4728366 -1.1133898 1.8760234 -7.314909 -4.9507265 12.756209 -4.004879 0.49844143 6.2963724 8.800086 3.7712867 -1.7932224 -3.3890462 5.795321 -8.417962 -2.5149062 3.5675814 -6.615769 -7.0559387 13.022598 5.963369 9.6204405 -6.3209305 -2.9232929 -1.4152477 9.558951 4.611186 -7.385148 2.3938959 -5.352432 16.473091 -7.3394184 0.90447193 0.18384312 -2.9201965 3.07649 -5.279365 7.8881564 0.3601185 2.8102436 -3.2900083 -1.4624208 2.0719635 -12.333186 -10.636564 -2.0479345 5.0237026 3.8359556 -8.056267 -8.97562 -5.2696977 9.051539 -9.37332 -1.5352589 -2.3232286 -0.5527437 6.2727666 -4.828478 -0.32589602 -1.9877964 6.9157634 8.7629385 4.9357796 2.956725 -5.054629 -3.2519135 8.090128 -13.94718 13.959995 5.4542484 -3.561399 7.5167246 8.797951 -0.031095296 -12.5314045 2.658362 12.489893 3.18594 4.7964053 6.4508677 12.138458 10.681598 -7.888579 -0.7043214 -3.2835715 7.6783195 3.3320487 -8.757328 -7.182279 4.8318043 -6.5061674 -1.00617 -3.316985 -3.0970027 -14.013077 5.1950264 3.8969138 -5.3017826 6.7587276 4.991009 6.0728307 -7.3148675 -7.2424517 5.901934 -5.4112077 -7.7754316 -8.506441 -4.0389924 10.431151 5.0667768 -6.898914 -3.290025 -2.5907152 7.853938 1.0124112 2.611571 -4.174186 -6.591061 3.210013 9.724651 -4.2529926 -0.50175256 1.1713072 4.3237805 -9.084224 -0.95004785 6.4634485 -1.1073829 -7.9908905 5.2997565 4.633133 5.048221 6.909476 9.998982 6.9371204 -7.826285 0.01958466 -1.0695975 11.054647 0.89678967 1.8843642 3.5046077 0.5214778 -2.9016297 7.354116 10.506538 2.7552767 5.427067 5.0070934 -0.78177553 4.969291 5.3979263 1.1045247 -0.07652047 -3.1602957 -7.0519896 3.32866 2.1380262 -0.11053656 -3.0804496 1.1798339 2.3418267 3.7687664 -4.446034 -4.748933 2.7540724 -6.6594276 -5.634015 -1.4843929 2.0602388 -3.9749184 3.7473137 2.3677728 2.1718087 2.895899 -5.931798 4.094647 2.7382345 4.2088127 -2.0703444 -0.35168406 -9.742913 -5.9657574 -1.6458697 -5.85199 0.13029464 -4.3108864 -2.816936 -0.26150504 4.0869446 -3.2206166 -5.9509974 6.3845468 2.5040479 -3.7485054 2.2085295 -1.0092477 5.9492226 8.517345 -4.7830915 2.6225471 2.5911133 -6.1500993 -2.9622314 -6.5424786 1.1242454 -5.4023786 -0.3701367 3.5964794 -1.2088757 5.461358 -2.229136 -1.0330396 -4.0920024 -1.505564 10.689538 7.608219 -1.9234099 0.8208988 1.2633113 -1.2075546 -8.913263 -17.85491 -3.367084 -3.8429217 4.721833 3.9945507 -6.9458423 -9.251144 -1.5759609 13.183479 3.26081 5.187195 -0.070062086 15.01343 -0.7219618 -5.2474647 -15.455755 2.664419 -3.5851607 1.074735 9.750895	Zhankuic acid A methyl ester is an ergostanoid that is the methyl ester of zhankuic acid A. It has been isolated from the fruiting bodies of Taiwanofungus camphoratus. It has a role as a plant metabolite. It is an ergostanoid, a 3-oxo steroid, a 7-oxo steroid, an 11-oxo steroid and a steroid ester. It derives from a zhankuic acid A.
1148	-2.2488556 3.6254969 -1.758922 -1.1710247 1.0788338 -5.600645 -2.9439034 2.2103863 -2.9065874 0.44087857 2.4174752 -4.1339393 1.4884958 3.5597136 1.7265742 -1.2429891 0.90097785 1.3685008 -7.271044 4.4252844 -4.0508614 -2.394077 -0.65085137 -4.0805044 -0.27837667 -0.16369396 -0.71823156 3.2107787 -2.4396663 -3.2305846 -1.828853 -1.4069494 2.9401689 1.3098891 0.7760422 2.8960412 0.9956076 2.772899 -0.2800281 2.793791 -1.3740834 0.9369639 0.46007007 -1.9864897 -3.1806939 -1.0889531 3.1517808 0.030132052 -1.3951942 2.4919484 3.335437 1.1179491 1.2455835 2.0559163 -0.4871577 -1.9504926 -1.2787653 -3.14613 -2.919601 -1.2453445 -2.5167387 -0.5052258 1.7188903 2.237769 -2.9835505 3.2595625 -1.2587587 0.7450677 -0.84144664 1.5194665 0.07627115 3.7632203 -2.0605676 -0.6172266 -1.5818586 -0.0392581 -2.523051 2.4488487 2.1376777 6.372548 0.14912716 -1.0470514 0.81290156 1.7046647 -1.2303752 -0.93175364 2.2547064 -0.358716 3.1535244 -0.2710759 -0.8939238 -1.7412106 -1.143597 1.430856 -0.08678475 1.2006855 -0.9227109 -0.12656844 -6.0719213 -0.5485008 -0.9851541 -0.50005484 -3.7724776 -3.0042849 2.4095352 -1.1854656 1.9726286 -2.7119286 -0.07312336 0.63789 0.23193903 -4.900994 -3.7655573 -0.77642715 3.5224051 -3.213647 4.8112307 1.755801 1.7474232 4.916358 0.59239316 -0.5429544 -5.1326113 0.15225555 4.600079 -3.799664 3.3155034 4.3903003 0.881245 0.91884923 6.701649 0.017012767 -5.197716 2.0905037 5.746489 1.526638 -2.2011638 -4.3918324 3.333328 3.7994614 -2.2851555 0.3453145 0.7166699 4.1466975 8.263928 -5.165261 -1.1461953 1.3121504 -4.9042025 2.602862 5.3435283 -1.8628104 -9.019608 1.0006768 -0.8103605 0.50667226 4.5813894 0.52158195 1.7155836 -4.896051 -1.4880075 0.93645316 -1.804349 -4.435841 2.7299733 -4.627773 6.7483525 2.3577247 -1.0127605 -1.670529 -2.5334253 0.25463116 3.8121903 -1.4132441 1.9166789 -2.5150013 4.8812113 0.9712846 -4.136356 -4.010616 7.130724 -1.8920648 -3.5978796 -0.9367567 5.30665 0.54941493 -4.976162 1.620054 0.025407165 0.37836766 7.0244117 0.7719183 0.5541835 -3.0834558 -4.135988 0.8244331 2.3996463 0.18512043 -0.97548544 -2.5814924 -0.7808135 -6.912367 2.0486875 0.27944052 0.05671172 0.75614923 1.9781859 -0.81730473 5.0477185 2.8703923 -0.20341498 5.3968005 0.5527381 0.30217066 4.5435076 0.8374003 -3.579296 1.7988241 0.5056293 -2.2900932 -0.088136025 -2.8495512 -3.5550957 -0.71814716 -7.2934685 0.5402043 0.8135642 -1.7096381 0.009063423 -0.39673296 0.37536553 5.351213 0.31490898 -1.7028635 -1.0256904 -0.11167352 0.30550683 -0.12794207 0.79976916 -0.42950937 1.4672632 -3.1736743 -2.0664015 -0.35220054 0.022207027 -3.2156923 0.6721119 -0.11042593 -2.6952949 2.7473793 2.3315022 4.0806265 0.24359554 0.36421072 -4.4488897 0.66825515 3.781595 -5.6405535 1.537457 -2.5481107 -0.86558336 -2.7737145 -3.4887404 1.3678304 -3.1972227 -0.50985426 1.6069899 0.9557885 1.4033105 0.62044966 0.32796794 -0.40838063 1.1349258 6.3732934 7.1081934 -2.5831597 2.49331 2.2808557 -1.3348801 -2.4257617 -4.1237097 -5.2688127 -3.5469115 4.1572943 3.446636 -3.8228536 3.0280542 0.49057913 3.9204507 -1.5229679 4.062166 0.32861125 4.4801702 -2.8808398 0.41251427 -1.9342139 0.7568866 0.7015342 1.8765492 2.7656975	Tryptophan is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion.
95708	-4.1271544 2.857314 -0.7994102 -0.9654119 -0.4305205 -5.852679 -7.96754 -1.5257534 0.22588284 1.7697389 9.192719 -8.890022 -0.9368317 15.306502 6.8016953 -1.3169665 4.506152 -0.61963665 -13.217066 7.171582 -1.3991704 -2.650864 0.27205935 -3.8692522 -3.4003105 -1.1922102 -2.9356413 9.362487 -0.6287261 -1.8691664 3.678495 -0.2606031 4.2951093 4.9686055 2.7066379 3.549652 -0.37832162 2.8084896 2.3629403 -3.8737369 1.0541717 4.914692 -3.5131829 -6.894027 4.5896297 -7.7378726 6.807369 -7.0316963 3.7894745 4.557568 5.8343554 -4.051768 4.0371127 4.8481936 0.7745458 1.7709827 -3.5853143 -4.1789417 -5.8003626 -3.0509875 -3.3856485 -1.9191886 -3.8140984 5.5050473 -0.12273418 -4.552828 1.4687332 0.77387094 1.4463079 3.9550776 0.45928565 -1.3124064 -1.7487693 1.9892412 -2.325057 -1.5108 -7.9341226 11.446675 6.621606 7.9256597 -2.0186098 -4.9949217 -0.28865346 0.02496063 1.525805 -0.33960262 -3.626485 -4.04421 10.548771 -2.837195 -4.3035946 -4.318594 2.8171954 -0.29307455 4.0438943 2.439392 2.0661535 1.0112338 0.8285417 -0.82185984 -0.89510024 -7.8623075 -5.7931867 -3.012783 2.0895863 4.066281 1.7991081 -8.739068 3.1166449 2.114012 -3.455705 -2.0058248 -6.865511 -1.7884122 7.905052 -2.5875823 1.8016977 0.37341318 2.6360343 3.2951586 5.749792 -0.08137826 -3.5389957 -0.07219878 7.5639305 -9.071314 8.060756 3.1130335 -6.071916 3.425208 2.8144245 1.5708058 -8.62549 4.017817 9.444047 4.3084464 -0.6558736 -1.4476483 2.8304877 7.892837 -5.0922704 -2.4316318 -4.0652328 3.4443521 7.9967513 -6.753772 -1.5712047 1.1628013 -5.697048 1.7182347 6.3269672 -1.2144481 -12.903778 3.2148676 -2.447454 3.941683 5.9993777 0.6617981 3.0786853 -7.6960154 -5.604386 0.25018984 -3.0878549 -2.7776284 9.392101 -4.3077855 9.107085 7.9659014 -3.7684126 -2.3481696 2.900107 0.8914819 5.163647 -1.9779664 3.192116 -2.520674 3.5381052 3.3242497 -3.681676 0.26942545 3.7232537 -0.0928537 -3.8028848 -3.813235 4.5055532 -3.7029238 -5.8672385 3.5999296 0.7372326 1.1436133 1.8975787 -3.8063726 1.1754537 -1.0799987 -2.9686193 -1.1101601 1.2310345 -4.9336133 0.27138698 -1.404547 3.0077014 -3.2974725 2.612878 4.0359755 0.78509724 0.60693526 -2.59727 -0.2944191 4.5725656 3.0453362 -3.62044 4.401344 0.08444455 0.00641568 3.7987938 2.5600936 -0.071421586 6.1455145 -0.76235974 -1.1504941 4.2754674 -10.021612 -4.3044147 -0.7188104 -6.070231 -2.8176267 8.561639 -2.6779265 1.7685434 -4.0830607 2.8248188 8.85694 0.016771615 -3.7963445 -1.2682371 1.315195 -1.7913635 0.35150963 0.1701692 -1.5996997 0.6998218 -4.0356164 -2.1901245 -1.2247921 1.2827133 -0.45655254 3.8438256 -0.32749867 -1.9501004 0.25332415 -1.2670157 2.9868796 7.153815 -1.256587 -3.0896106 -0.644453 -0.57871217 -5.5097857 1.6594468 -5.2568636 -2.7619321 -4.5112014 -4.850759 5.9882255 -4.649141 0.4546796 -5.088589 1.059553 -0.8374332 5.1243896 2.6195707 -4.3876033 1.7913103 6.510474 10.521195 -3.1728618 5.700299 3.852084 3.464774 -1.1121969 -9.491988 -6.0142164 -8.082606 7.2923274 5.6977086 -4.2160816 5.555771 -0.3551041 4.9283447 -1.6575222 0.7799079 2.093587 8.5344305 -4.012897 2.1282303 -3.0042274 -1.8410542 -0.49127245 0.33014023 6.7452965	Acronycidine is a quinoline alkaloid that is furo[2,3-b]quinoline bearing four methoxy substituents at positions 4, 5, 7 and 8. It has a role as a plant metabolite. It is a quinoline alkaloid, an aromatic ether and a furoquinoline.
91861954	-4.7573586 6.035719 -1.6648171 0.80821186 0.011339977 -22.307026 0.86347973 1.7171634 10.502535 5.089149 4.010663 -6.80234 -7.2432747 6.8894334 8.443778 -4.7005486 3.5381181 -7.0643435 -23.546848 12.481823 -8.954326 -15.600792 -7.698453 -6.805499 -6.1136136 -1.108284 2.4432747 8.303891 -4.2741313 -4.671708 -0.08139655 -2.0824347 2.8809624 11.969845 11.009165 5.0578403 -4.899491 10.413507 0.20447719 -1.1514387 -8.1042595 6.1888647 1.6636987 1.8889314 -5.174178 -1.7367408 3.78976 1.2867005 -3.8031914 19.801867 7.6843038 0.6256143 12.249231 6.484637 10.38899 4.259872 -8.583314 8.602924 -3.7060506 -4.1403875 6.57141 -7.815048 -0.643874 5.605012 -10.749095 2.2000577 6.560258 4.9388266 1.5832895 -2.7692034 4.374405 0.45076668 -7.8947186 1.9958005 -1.6670744 -8.676016 -18.153166 13.64137 6.086039 8.561798 -5.174843 -8.203076 -4.0474477 3.9651961 4.452481 -4.581547 0.08970756 3.9012365 10.2039795 -2.5012736 -0.87753546 -0.630788 -3.6521435 6.354672 -1.8835033 -2.8211167 13.158727 -2.3699057 -2.4065826 -1.0004779 3.0941737 -1.3346772 -15.481918 0.59311926 8.20243 1.916874 -4.571701 -2.3052132 1.9647372 3.1784465 -12.971419 4.3694367 2.2354124 -2.806115 11.692835 -5.7807693 -1.4809309 6.1781454 6.376709 13.134114 10.052419 2.3236825 -11.499079 -9.761949 9.577045 -14.481091 18.035332 5.6916375 -9.904024 8.200082 2.738444 3.218613 -11.233589 15.558896 17.421957 4.213769 7.7372413 -4.982485 14.66879 13.242436 -8.392088 -1.4383166 0.24610677 2.6801498 22.978745 -8.389183 -8.59253 14.039758 -8.921244 0.11177525 9.753929 -2.098257 -5.5749784 0.6602635 0.9409144 5.2059107 17.360952 5.733599 15.2999735 -3.0569153 -15.148993 0.97611266 -9.969748 2.9671762 4.919589 -4.242497 24.907703 6.0349283 -13.780751 -3.2511394 10.552964 11.02193 10.574438 -1.2498642 -3.3297336 1.94591 15.824246 15.159016 -2.6080656 -1.3649166 -7.1892266 5.704541 -11.735832 0.32996488 2.9946105 0.8288648 0.5336437 -3.8853688 5.267955 0.06903135 7.4293966 7.2157664 6.980597 7.9162116 -0.4506811 1.3613876 7.46883 0.8167285 0.4692401 0.53527653 -5.117638 -9.294589 8.069001 14.449572 4.47761 2.5355048 0.077917874 0.25071624 2.524796 9.902567 -1.3122529 -1.7195312 -6.385385 -3.5237327 -0.31217092 6.556333 -2.3626492 -3.617458 2.7720556 -5.611604 -4.8766136 -0.3694638 -7.205551 9.814662 -4.29865 -10.211685 -6.8374615 7.51663 4.630719 5.061105 2.0419493 8.747034 2.5300248 1.8769215 -2.2149081 0.6403206 9.95715 -0.2601465 -15.172103 -6.6114244 -2.234136 -2.5955331 -2.299823 -0.18011656 4.597541 -0.010117769 6.107699 -7.8636665 -4.730987 -3.803092 3.5159087 6.14764 -3.8731103 5.730109 -0.41815826 5.2456894 2.1816218 -13.5363035 -2.8139334 2.474743 -3.4328175 -7.4224596 2.5700917 -1.3921396 -1.1758862 -6.731502 5.685327 6.5988975 6.3072333 1.2960753 2.369605 -2.036643 0.82882583 8.872976 15.32473 8.570493 -1.112946 -5.706571 8.725847 3.0701532 -6.1859446 -2.6430287 1.5837886 6.9142113 14.280164 -12.337618 -0.29435605 -3.2649674 14.13405 4.224117 9.894309 -10.726043 17.925768 -3.5451803 1.8751357 -14.880021 -1.7661678 -5.0034533 11.162005 5.427925	Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc6S is a Delta(4)-beta-D-Glcp-(1->3)-D-GalpNAc6S in which the carbon bearing the anomeric hydroxy group has beta- configuration. It derives from a 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc.
126456501	3.973352 8.234365 1.5099292 -6.4104495 -2.5658526 -5.683009 -6.3859377 2.5536485 -8.70372 6.5989833 10.649406 -5.656984 3.9666383 1.6790118 1.0830175 -3.9704728 4.008517 5.312243 -11.251882 2.22468 -2.5525086 -2.8208337 -0.28858846 -9.581508 -5.0140395 5.976657 3.0501916 11.351164 -4.8958015 -6.3533983 -0.44883034 -6.367278 -3.142055 5.270907 12.317162 6.990411 -0.21628241 8.615889 -1.6553165 6.2403545 1.0942748 -8.890906 -0.7625474 -1.1987567 -8.575676 3.2771406 -0.7885922 1.4232763 -3.1740491 3.5431268 8.297527 4.8678093 7.2518997 6.2337685 2.3532655 -5.2873607 -0.3738736 0.2513072 0.8249129 -4.548339 0.3982897 -9.10876 -0.93165475 10.891115 3.4508452 1.0004638 2.3118944 -0.8835822 4.8026395 -9.048647 4.5454674 -0.32013124 -5.0961084 1.1291057 -2.4861004 3.27147 -3.6405704 7.061366 3.626588 2.2547598 -4.3186727 -0.48360467 2.748253 9.377276 1.6621745 -1.359124 -1.8275517 0.51849914 9.288605 -7.302202 1.7877598 3.2850564 6.884101 -2.5352418 -1.7863503 0.28723377 -0.6084616 0.88006425 1.5284119 3.3200738 4.9126873 0.7640635 -5.1121345 -2.4605799 -7.2149653 5.3743825 -1.4140381 1.0022243 4.337627 6.675679 -5.649562 0.7709324 -11.4184885 -4.328797 -0.6613317 1.5899527 -6.806553 6.207757 6.1669583 9.184251 13.712293 0.36299893 2.2760098 1.0869662 7.633749 -17.011854 8.3728895 12.538709 -4.4836483 8.102493 9.867194 -7.1780853 -4.0536494 1.5001814 7.22651 -4.5650687 3.2562664 -0.24097104 11.976496 2.6877851 -2.4560366 0.72467345 2.8784099 5.496357 8.166637 -14.672907 -3.4308715 8.662994 -6.938542 -0.7102336 -1.2688476 -2.1004224 -10.307789 2.3102713 -2.3605058 0.7517251 0.56647134 8.405799 12.948275 -2.9311702 -10.288088 6.5951514 -0.76025254 -5.933849 8.354381 0.25633544 2.3128662 8.614149 -3.5706544 5.938122 0.058876485 8.257754 -1.0605234 2.7426121 -1.3717659 1.932961 11.368715 3.3818405 -6.1865487 -7.00586 1.1574895 2.4865046 -5.8144217 0.59899265 7.110896 2.4319854 -4.266314 -1.3822346 4.3437386 7.4483347 2.838825 11.428196 0.20947208 -2.257986 1.772367 5.2249136 6.011992 4.1172595 5.343577 1.5278839 -0.85001767 1.8317466 2.3724701 0.40805072 3.2368934 -4.6249495 0.8429363 -4.07875 3.6308455 -1.921793 -3.2708354 1.9529353 6.495961 -8.85948 3.7145693 -3.7651927 -0.43143708 -6.8823857 5.6597466 -3.6303072 -3.015753 8.042818 -5.0055485 4.271154 -15.8606415 4.156034 -6.7877107 -0.75010705 -5.1925573 5.2841887 3.814004 1.6608528 -1.0446913 -4.9702406 3.8967652 -1.337382 9.500278 -3.6220465 -7.137367 -5.548345 -2.286144 -1.6270307 2.0210025 -3.1501367 1.6808996 4.376818 -2.3815267 0.37839958 -4.813507 10.550547 8.730706 1.5715495 -1.2117248 3.111623 3.9345498 -5.2817774 9.916723 -2.5231185 -7.873343 -5.315325 5.309002 -4.469051 -3.5333781 -4.198335 2.5226605 3.3590724 6.2830935 -3.9205523 8.14997 -2.778788 -4.4170704 -2.1297348 0.760722 3.1218748 -0.9090416 11.726327 0.44384235 1.5726392 6.177742 -4.855072 -6.965226 5.589462 -3.4158008 1.533314 8.178878 7.04092 0.60191846 -4.22417 6.882891 7.005759 6.0306926 2.6214569 5.356499 -2.1392097 2.8352222 -2.5119324 2.299097 1.3068515 1.4339031 1.6378438	13(S)-HETE(1-) is a 13-HETE anion that is the conjugate base of 13(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13(S)-HETE.
6927279	-1.172953 5.808643 0.08466114 -5.4037504 0.06771679 -8.445645 -5.4028225 3.7479331 -6.13763 2.462568 5.2034497 -3.4965558 0.6899758 1.9157201 2.1646402 -3.5255644 0.3477154 0.8320889 -5.495819 3.5648613 -6.321846 -1.6623139 -1.5632769 -6.217367 0.28559372 -0.5742317 0.5944257 4.5144143 -1.64469 -5.818704 -2.7270956 -4.05866 1.5346986 1.3021598 -0.92477024 4.122676 3.653134 1.8036304 0.11685346 4.5138464 -4.0992517 1.4815698 2.5985572 -2.0471025 -4.842537 -2.4616463 5.4324346 -1.9455975 -3.1787372 2.9428558 8.06068 1.4547317 2.0117793 3.293902 -0.29219884 -2.0429206 -0.35694492 -4.4053736 -5.0761557 1.2861451 0.28190258 0.03579902 1.1884329 1.2372688 -2.0737963 4.697329 -0.5262854 -0.80736077 -0.5010245 1.8132079 -0.3867962 4.6498165 -4.1035905 1.0329051 -3.2673712 -0.65705395 -3.2290359 1.8994414 1.4547746 6.1481447 -0.07315156 -4.0785775 0.7597901 0.5779648 -1.434705 -2.561812 2.1735008 -0.89442873 4.12345 1.1655945 -0.3600431 -4.8739014 -1.338964 2.336132 -0.49915707 0.5903127 -0.45628178 -0.9665672 -8.181657 -0.65614486 -1.8190118 -0.94111055 -4.2605214 -4.2975187 2.130429 -0.5050475 0.3451947 -4.539964 1.3700312 1.737437 -1.7679888 -6.2037954 -5.1091084 -0.8506249 4.6930947 -3.5007958 5.225165 2.2859476 0.81225693 4.0823865 1.0208037 -2.0454621 -4.037723 -0.94706714 7.5851846 -5.921637 4.233692 7.4900684 1.9976397 -0.3426237 7.590902 1.1844083 -7.1897783 3.7217712 4.0936565 2.3286476 -3.5747895 -6.5730443 1.8625875 1.7620137 -1.0680878 -0.643426 0.8165995 5.2650146 10.202349 -6.726994 0.5653962 1.1428665 -5.0446043 1.8477976 8.593123 -5.388234 -9.495852 1.2852662 -1.0432456 -0.57253903 3.277789 -1.0892864 2.0729158 -6.530908 -3.8090773 -0.5323466 -2.9235215 -4.433283 4.0220895 -4.476938 10.422406 2.8949702 -4.034645 -2.5645144 -1.4351157 -1.0360184 4.88772 0.5245598 3.3824458 -5.0089254 6.157406 1.7915602 -7.791969 -5.512647 10.043318 -0.10106063 -5.331333 1.3925685 3.5862226 1.8326719 -7.0590982 3.3654408 -1.3663061 1.887461 7.8646603 -0.41810426 -0.045397557 -3.9714262 -6.46293 -1.6431292 3.8039122 1.9920977 -0.4163106 -1.5167947 -2.3991477 -9.202104 1.1175869 4.0499287 0.20494066 -0.14158322 3.806384 -0.27249312 6.224398 4.137116 -0.6828403 5.28312 1.4346609 0.7639309 4.942484 1.4893916 -6.167707 1.2426116 0.44132704 -2.0925899 2.5240653 -5.1958385 -6.2748194 -1.9326185 -7.910334 1.4947783 5.527873 -1.0710546 -1.9915159 -0.9578147 0.88560605 7.51165 -0.39564654 -1.6295099 -0.6639291 0.30690342 -1.7247403 -0.59045845 1.1255429 0.5923587 1.8798892 -2.8000054 -3.4480853 -0.37873086 -0.3721499 -4.3809457 2.3589017 0.38662738 -5.678733 3.375442 3.505483 6.9952836 2.7747478 -0.12899253 -5.082135 0.49532804 5.5796766 -3.471578 1.507905 -5.389968 -0.420713 -2.9601886 -4.2929363 1.9222695 -4.658561 -1.2915492 -2.0450962 2.295565 2.5491493 2.6132321 0.7165773 -0.92143047 3.4646447 8.567629 9.649989 -5.020322 2.987932 4.9647875 -2.492605 -0.33509845 -6.53874 -5.9985437 -5.0333495 6.209296 4.5458136 -1.3216395 5.1571646 -0.78655875 3.7277038 -1.7185643 5.9855194 1.7380478 5.1283865 -3.3668053 0.8294774 -3.88388 1.181368 0.26666498 2.1139545 4.086347	N-benzoyl-L-phenylalaninate is an N-acyl-L-alpha-amino acid anionresulting from the deprotonation of the carboxy group of N-benzoyl-L-phenylalanine. The major species at pH 7.3. It is a conjugate base of a N-benzoyl-L-phenylalanine.
14556929	3.071975 6.8980737 -1.4551679 -7.442493 0.12295201 -8.533215 1.4967115 7.6024275 -1.5007373 5.1867146 6.050807 -11.669421 1.045163 4.994277 0.022498399 -4.994509 0.18203698 -0.3462825 -12.088466 3.384109 -8.756125 -7.015821 -7.7232213 -9.058438 -7.7617035 2.2979596 0.9084811 13.68437 -6.184847 -5.5495324 -0.5343095 -0.7854416 -1.1944462 6.0501814 12.014512 5.6593 -1.3338475 7.070325 -4.6375046 1.5621372 -0.40857863 -3.0391793 -3.0905757 -7.1595345 -13.136576 0.5572718 1.8645021 1.8380911 0.2897846 5.3116083 8.626679 -1.8005186 5.1701403 6.9539976 7.5525208 -5.413871 0.48584545 -1.865152 -3.614559 -6.7960334 -0.2824197 -10.669142 7.1931624 15.475357 -0.8187368 3.7993345 2.9882936 -0.9625089 5.779681 -0.7644986 0.69825613 5.4602222 -13.323524 4.694935 -2.0392456 0.80295116 -7.919024 7.669819 2.671139 2.5833838 -5.9508443 0.411993 -2.077823 3.974237 0.24036622 -2.6011643 7.856059 1.2436131 13.883815 -3.9558644 -1.9827967 1.8758512 5.4307046 -1.4551836 -2.3566592 3.6444626 4.8231816 -0.014837839 4.241457 3.8046067 6.548805 5.362337 -7.24112 -3.5709023 -5.6815333 1.8338418 -1.9089825 0.79792404 3.2138124 10.509379 -7.9071417 -1.9922035 -9.29211 0.022589818 1.982776 -2.081293 -1.9770064 2.237498 5.52465 9.789202 10.103996 4.7877107 -8.525361 4.0987406 0.93834436 -13.315153 11.977695 12.707017 -1.9832757 6.084475 11.565501 -2.4357185 -10.358838 6.529618 9.155076 -3.1516385 4.506744 3.9962766 17.479008 2.4619632 -5.998318 0.25324494 -2.219775 7.115375 9.806104 -18.407444 -2.9046621 9.798699 -11.056251 3.0967727 1.6134858 -1.0815833 -15.156792 5.7035103 0.5262483 0.053702243 7.604257 12.984982 13.030619 -3.195657 -8.324038 2.8510077 -8.619789 -7.779691 2.351235 -2.4968684 9.348727 6.625838 -6.850957 0.7177409 4.115667 12.543177 -0.21480766 0.76544124 -5.7383957 -6.5651 14.298447 8.055054 -7.228899 -11.054142 1.0149765 0.42666042 -4.7611437 0.9907954 9.007275 4.5058227 0.26548517 1.2634671 2.7985888 5.802018 3.3894904 14.2292 0.79149467 -5.6673875 -0.5214406 1.7381794 4.060678 2.065867 -0.7387874 1.9293761 -6.110692 -0.7811851 7.4267087 8.292313 2.5677297 -2.155173 1.3675702 -0.89093 4.8827534 5.0447736 -1.2353677 -1.4141116 -2.6447277 -5.34047 -1.9716157 0.46433443 -1.9229797 3.1817093 10.990111 -1.31035 -5.2918887 1.5755363 -5.1657276 4.6130114 -13.697378 -0.7524167 -5.843585 3.3244805 -4.1230536 4.911818 1.5601661 4.4136834 -5.689496 -4.4049153 3.393576 -1.8346123 8.651467 -3.7477663 -3.480819 -3.8490794 -2.5659199 3.175482 2.960163 -4.268186 5.8240957 2.1361966 -2.781192 -3.2124352 -2.2794368 2.0530088 4.3095317 0.16901426 1.7047141 2.861135 0.09175495 -0.7059464 2.6155925 -7.093226 -3.7051861 1.7481171 -0.47961265 -4.688578 -2.3420382 -0.97794634 6.983843 2.949378 4.5996904 -1.3501914 4.3142357 -4.120176 -2.1012907 -2.666113 3.4479046 -3.470977 8.370964 7.5255423 -0.51811874 -3.9059863 3.2996042 -1.2465155 -4.602295 0.2571596 -7.00158 0.42259717 7.5909905 -2.9482667 -1.2368362 -2.1338236 6.449349 2.6374311 7.5779543 0.7872531 6.0222745 -4.6848946 -1.5312371 -10.090277 -1.9138914 3.7092996 3.711028 5.681784	Phytyl diphosphate is (E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate in which both stereocentres have (R)-configuration. It derives from a phytol. It is a conjugate acid of a phytyl diphosphate(3-).
65055	-1.9172852 5.0185475 -0.008564889 -3.2389147 3.2722096 -4.4324303 -6.393495 3.6316082 -6.1748548 3.1435983 3.3947756 -3.0100496 1.4886398 3.4728136 3.0983546 -3.1334937 1.070331 0.9910781 -5.198588 2.6102061 -4.832284 -0.26147008 -1.2945033 -6.418118 0.589378 0.6254585 0.27654934 4.7500534 -2.0572414 -3.7377105 -2.3990068 -1.901737 1.0345567 0.64471483 -1.4552668 4.2096972 3.3751707 2.592628 -1.0317587 1.3549633 -3.6774797 0.43826437 3.3318298 -2.4220886 -4.622382 -2.80098 6.029768 -2.5921729 -1.6880164 2.4510074 5.1567783 1.5715773 1.9084721 1.8860555 -2.9849818 -2.6059198 -0.7017228 -4.1131954 -4.28109 0.17339641 -0.1694971 0.31703895 0.61404794 1.6470224 1.0820531 2.0804715 -2.4691007 -0.7041214 -1.1907272 1.7180012 -1.1742442 3.0849862 -2.227958 1.8424017 -0.70455146 -0.82348347 -1.2225277 3.864315 2.3102767 4.6365824 1.5954216 -2.287712 1.4266449 0.00043867528 -2.8717532 -1.2185199 2.5942593 -2.921731 5.7082458 -0.9450205 -0.23048821 -4.407718 0.6841507 0.7602086 0.87272644 0.055010132 -1.6896785 -0.2540834 -5.775377 0.5508762 -2.3861017 -0.35470954 -3.1647885 -2.3072376 2.2908454 1.488315 1.801503 -3.6496475 2.4113638 1.4061829 -1.8743807 -4.739977 -5.2886825 -2.3974526 4.516155 -3.7650452 4.447953 1.0034859 -0.9811338 4.6582885 0.89294934 -0.16169526 -4.5570955 -0.48438394 6.6867776 -6.1832705 1.7851869 4.2676463 2.121026 0.7658568 6.1241007 0.023373477 -4.4937134 1.7108607 3.6052103 1.6629142 -3.4508617 -4.8758693 1.1578022 2.9167988 -2.0505207 0.52107036 0.7700179 3.835053 8.308684 -6.1372585 -0.6282909 1.3353214 -6.0944424 2.841913 9.255672 -5.548299 -7.977385 1.7671844 -2.681349 0.13151401 2.5869856 -0.06650728 2.1453485 -6.7393403 -1.728025 -1.1357121 -3.4898615 -3.1016164 5.4737916 -0.99144036 7.583635 2.4364614 -2.0267813 -2.531052 -1.0169525 -1.9359996 4.9914656 -0.41071433 3.4290223 -4.2819905 4.8103285 -0.48073387 -8.555441 -3.2792528 8.435113 -0.35391197 -4.121645 -0.45469505 4.542889 2.4000044 -4.456397 1.8017201 -1.8876188 0.44761026 5.968885 -1.4775038 -1.6977537 -2.980226 -4.6178885 -1.305631 2.0470557 1.8969779 0.31015724 -0.8827669 -0.69922125 -8.7529955 1.3448076 2.6374807 0.030922446 -0.33529913 1.0726095 -1.2235912 4.783642 2.6313927 -1.1563957 6.103018 2.27691 -0.21890616 3.5393825 0.43890756 -4.57983 1.736996 -0.07625406 -3.2419035 2.2164404 -6.2659926 -4.970252 -1.8076421 -6.7068486 1.3355018 5.1724577 -0.89967835 -0.28369448 -2.3800855 -0.29052383 6.424581 1.0602742 -1.5215781 -1.7427483 0.026665896 -1.7359266 0.009423499 2.165507 0.3510581 0.19461417 -3.0523305 -1.8426636 -0.07569724 0.0103291925 -2.6541393 2.7233586 -1.3549696 -4.045113 3.3264918 2.327625 5.444983 3.2890143 -1.6702172 -4.16814 -0.9509181 4.226998 -4.1338286 -0.38733825 -5.610007 -0.45326757 -2.393777 -5.3900323 1.7388686 -4.24834 -1.7602375 -1.2706082 1.2535115 1.558011 3.7757287 0.82942104 -0.80206865 1.9169997 5.6590037 8.361147 -3.4761875 1.9209015 3.924958 0.20466715 -0.12600943 -4.90421 -7.064367 -4.8222976 5.0784965 4.6369853 -1.0549439 5.143135 -0.18290907 4.246819 -1.1996175 2.7303414 1.3467574 4.016515 -1.0359943 2.1229181 -3.1081185 1.5607055 0.26466894 0.14128834 3.920507	Benethamine is an aromatic amine that is 2-phenylethanamine in which one of the hydrogens attached to the amino group is substituted by a benzyl group.
10176114	-0.5054919 0.1706206 -0.7783872 0.26831067 -1.0792445 0.32141882 0.93285584 0.006477494 -0.29271635 0.32781434 0.6204983 -0.89654934 0.5469541 0.38349757 0.5784342 -0.61338407 -0.23806807 -0.5983966 -1.4453905 1.1600716 -1.0579002 -0.35413858 -0.9727998 -0.34647474 -1.0183092 0.49934885 -0.5563255 0.59951866 0.18299411 -1.2385072 -0.36793983 -0.17632478 0.54718214 1.1424205 1.2915193 -0.08411328 -0.2078293 0.21210176 1.173324 0.11777571 -0.35698766 -0.15156253 -0.18817756 -0.009047538 -0.95041573 0.30087757 0.74501544 -0.27546066 -0.42165232 0.45021436 0.57041895 -0.22456528 0.13905986 0.35341755 0.90684223 0.5456734 -0.0336432 -0.14987049 -0.18477711 -0.40260094 -0.23041615 -0.4876828 0.81244135 1.1915927 -0.9570966 0.7058996 0.20988335 0.1591852 -0.50476444 0.007779833 -0.046639986 1.0030804 -1.0208519 -0.30256253 -0.30629224 0.40848446 -0.5588442 0.13474388 -0.38110515 0.48647386 -0.48133644 0.07954373 -0.19217405 1.188113 0.14243762 -0.47923088 0.45035958 -0.50231916 0.798771 -0.10242313 -0.29020923 -0.588605 0.13013688 -0.055200096 0.070923395 0.18898438 0.72956115 -0.3845396 -0.2383727 -0.08202735 0.8809061 0.037713103 -0.30980858 -0.068174854 0.16518411 -0.34675133 0.4077504 0.70054317 -0.2358169 0.83907187 -0.22298849 0.09830324 -0.47692108 -0.24990815 -0.55874527 0.22580755 0.123544276 -0.0744678 0.5787042 0.6310367 -0.39621615 0.035136506 -0.4697142 0.4128269 -0.46147847 -0.43656367 0.71662736 0.763013 0.0070777563 0.30062208 0.84193885 -0.46572527 -0.9509057 0.1829235 0.4252326 -0.38847744 0.2538312 -0.1406584 1.3542523 -0.0025505573 -0.28008312 0.8251058 0.5897527 0.597096 1.2503948 -0.99299526 -0.9746376 0.8972394 -0.66858125 0.24767937 0.057028256 -0.27251065 -1.1338574 0.44860113 -0.34587988 0.14476928 0.63583946 0.7884468 0.089518085 -0.46252638 0.1264202 0.24510953 -0.47103736 0.2028284 0.016762286 -1.2142531 1.5201257 0.98671496 -0.32177925 0.35664114 -0.3156007 0.35295275 0.061013576 0.20563485 0.24337651 -0.31914756 1.0571839 0.32752967 -0.10733084 -0.68985903 0.16549098 -0.22222598 -0.21345432 -0.25206828 0.5584526 0.42544284 -1.2120345 0.28717667 0.32085043 0.18297869 1.2387577 1.3970748 0.08982845 -0.75045705 0.37225944 0.26197502 0.33398128 0.052336257 0.863657 -0.047475524 0.19567195 -0.068799034 1.1375579 0.29773358 -0.15872948 -0.3057373 -0.19861348 -0.30076978 0.075680405 0.53241944 0.28505552 0.69595706 0.28856713 0.16204539 1.1274005 0.64219195 -0.6560819 1.2193505 0.5317457 0.8100465 0.50581783 -0.57590556 0.14906868 0.094313756 -1.3914344 0.077250645 -0.61550105 -0.66613877 -0.39346492 0.6364023 0.29093224 0.98015916 -0.20964321 -0.29755646 0.5737438 0.09582027 -0.2717182 0.4604055 0.09038285 -0.15097068 0.16681862 -0.7634111 -0.046040997 0.2945266 -0.6244069 -0.2477248 0.10493235 -0.4682199 -1.1374481 -0.28998247 0.14402503 0.30251396 1.0680038 1.3025328 0.2855938 0.46573108 0.13016853 -0.7851126 -0.14217278 -0.14397326 -0.536953 0.103085555 -0.79679257 -0.089129195 0.29722813 -0.20737663 1.0355086 -0.1687691 1.1630373 -0.19153419 -0.7284074 0.29837546 0.23163861 0.24698275 0.6778197 -1.0013956 0.31433743 0.67788553 0.17610699 -0.73125225 -0.13933365 -0.3491788 -0.8144362 0.6628067 1.3178471 -0.5343655 -0.6413721 0.4047768 0.15720493 0.26794112 1.0053773 -0.5548386 0.33674708 -0.8885977 0.04423143 -0.47566485 -0.23299222 0.41461203 0.39315408 -0.31969368	Methylselenenic acid is an organoselenium compound comprising a methyl and hydroxy group covalently bound to a selenium atom. It has a role as a metabolite and an antioxidant. It is an organoselenium compound and a one-carbon compound.
70678658	5.5121784 27.026249 9.974851 -16.014717 5.2307816 -43.462135 -1.6799154 13.6096325 5.924614 10.920942 13.525259 -28.532764 -13.161434 7.8482547 2.1302462 -9.33086 0.99685246 -0.3720061 -54.393387 16.118734 -26.792425 -31.828558 -14.391524 -33.50661 -22.900852 23.349329 5.833414 24.240837 -9.988522 -21.028255 3.8249233 -11.758256 1.0503154 26.194952 40.178368 13.070931 -14.586115 40.953304 -6.2894945 16.812212 -25.027073 -14.992415 -7.5300117 -6.727204 -27.61254 2.6261163 -4.388155 15.349889 -5.7012844 39.038406 30.231987 4.823447 25.057085 11.866286 35.517464 -14.957065 0.7999253 11.132613 -8.097366 -10.377456 4.580861 -35.56807 9.388761 34.935966 3.5796685 1.6576626 5.968308 3.1470132 2.0219188 -14.317879 0.8387668 5.4132714 -24.540209 19.281689 -4.3648705 -4.1785665 -26.005991 25.303946 2.2367268 7.7042294 -25.93208 -18.508913 -5.038487 16.583973 9.009681 -6.188389 25.740993 13.270384 36.43997 -14.081985 3.302054 6.6560726 9.831805 0.22817397 -0.1520331 -2.0097225 18.687042 3.3482342 11.571788 12.027146 26.716728 12.9449005 -30.081709 -5.204613 -3.2791195 8.875212 1.0278702 10.210741 10.5804 24.508005 -23.102205 13.87608 -11.40332 -4.152741 25.912151 -13.937111 -9.949936 13.8443365 29.406116 28.965796 37.848457 11.6396475 -39.047283 -5.027598 14.21844 -53.180714 37.005314 37.809578 -15.503558 24.874763 24.604498 -4.813417 -24.720707 27.79448 46.253098 -1.8718692 18.719355 -1.627227 48.293175 13.707162 -22.01922 1.0074105 5.8329043 15.193627 54.232826 -39.29138 -17.91681 43.53808 -32.50419 5.886498 22.788372 6.4541802 -30.960812 9.458589 -9.178533 16.582617 39.357372 35.48973 53.262722 -8.675114 -41.129223 8.220323 -25.426706 -16.047516 22.825724 -2.3901694 52.728565 23.900417 -24.709827 13.788538 19.867184 38.231926 8.464795 -4.2431154 -9.552893 0.23082922 46.288807 28.879004 -26.15565 -30.149494 -13.386297 5.2790422 -25.003973 3.344178 16.24926 2.4909935 5.561519 -10.7686 16.768755 16.544922 14.241128 36.449265 -1.441782 3.6460018 -0.89778244 13.8598175 4.5044785 15.24252 6.7061653 2.5286627 -13.922509 -3.752009 16.994003 24.035793 15.5503235 -12.753242 -2.3490806 3.4970899 6.324299 15.980719 -0.26702625 -6.0603557 -1.6867576 -16.964954 -10.061097 10.721535 -19.09062 1.5611241 29.04694 -17.265385 -11.653175 4.2383766 -8.402124 21.039364 -40.40519 -13.556209 -23.341475 2.452091 -7.8773766 20.736197 1.4597361 9.779042 -9.750007 -3.7028918 0.5199703 -2.2012491 39.17647 -1.0173621 -23.393265 -4.9491153 -6.251654 -9.581375 5.4219003 -8.964457 26.3055 10.457247 2.6737182 -15.36381 -9.111502 11.002274 16.926691 2.832694 -8.911156 17.180614 11.789501 8.515717 9.385436 -35.92313 -21.464054 1.6608322 -4.170219 -16.856783 3.04182 -9.948271 17.215519 -3.838286 11.980821 -7.6083946 28.63446 -11.230721 -7.4284945 -4.7014003 1.571475 -0.2459319 27.609583 43.55774 -10.649934 -24.68939 23.680145 1.1024497 -2.2109694 -11.292153 -7.7456946 -4.554963 34.73235 -4.6707892 -4.7747474 -9.342381 25.835001 14.149587 21.609373 -3.3728063 37.299923 -8.217963 10.3892975 -35.24383 2.5569696 -3.8151295 21.97204 16.862719	Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group attached to the mannose residue (at the 6-position) and a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0).
86289210	8.172726 16.087648 3.7539752 -11.943426 5.220197 -15.466955 -7.6798415 9.959717 -8.235377 10.25648 15.59704 -14.720625 1.6269484 4.4623013 0.21453004 -6.269146 2.544483 8.932139 -28.113905 5.4164243 -11.443135 -13.827467 -3.4428256 -21.439589 -12.817405 15.78299 2.3304484 23.72081 -10.014297 -14.216396 0.73387825 -11.299732 -4.5328994 13.128326 22.869173 12.226794 -7.025056 27.907316 -5.180028 9.97935 -8.042379 -13.452054 -1.6599824 -5.5424094 -22.184332 1.2957749 0.27935675 5.303673 -1.7117178 11.706054 18.520142 3.0690029 15.726769 6.866197 13.934539 -13.780663 1.7045637 0.2555458 -3.1229417 -9.456374 0.09420997 -21.77872 4.3106008 25.765955 7.092231 0.28437626 2.5686097 -2.4345522 9.968345 -11.021474 0.57319665 2.588331 -14.280687 11.436681 -1.174274 3.1377754 -12.7668915 15.825048 4.7888165 6.580481 -13.324402 -4.192165 1.4791554 13.648094 3.7776957 -3.5127206 9.739766 6.0691137 26.029312 -12.492662 3.0542052 9.086762 14.005447 -3.958251 -4.0746202 1.9069618 7.2654653 -1.282276 9.957023 8.992985 13.177734 6.9456477 -10.964461 -3.4464107 -15.120689 9.147529 -0.37161756 -2.162698 7.646181 22.399174 -14.764409 3.80331 -18.02925 -4.0819664 9.132616 2.6672478 -7.586995 9.758171 13.992619 16.483051 25.670746 4.535774 -14.174784 -0.16982444 11.947417 -39.841793 22.638163 27.005352 -3.8889499 18.6569 21.436178 -11.142339 -13.454493 10.437751 19.92175 -2.0832868 10.6828575 5.5639167 29.311949 6.03297 -11.259964 2.4175646 1.1802522 10.936865 26.204409 -28.938389 -7.313353 25.842152 -19.594645 2.9905653 8.177611 1.3158121 -22.251772 4.2680197 -9.423608 8.461188 13.028309 24.204632 33.636948 -6.374622 -24.556183 8.550823 -12.916954 -14.822914 14.8149605 -1.4054942 16.660683 21.13113 -13.528393 14.013333 11.157834 23.102102 -0.42684492 3.4390388 -4.663298 -1.1430591 32.885998 12.785028 -18.91452 -20.434326 1.8789259 4.658421 -15.344959 -1.8761425 14.781645 7.254857 -6.195883 -1.1821439 9.458068 15.345159 10.222669 29.091997 -1.5997306 -4.231741 0.5932574 5.782794 6.10288 12.989658 8.369825 5.211687 -10.39755 -2.0505536 7.9655952 7.2853127 9.818225 -8.632449 1.3342988 -3.8439858 3.9586403 4.329383 -6.0616817 -1.4604051 6.6233697 -17.497484 -2.067121 2.2238388 -8.036959 -3.231564 18.921501 -7.992308 -5.7426662 10.450192 -10.743461 10.12577 -33.55094 -0.9802354 -15.408478 1.6859095 -8.450958 11.6101 8.169952 6.148715 -7.3284707 -10.855427 4.8815284 0.42127302 25.685362 -2.2278042 -13.872657 -5.110764 -3.2137387 -3.65177 6.146539 -7.7984395 9.997403 5.986964 -0.06361595 -3.1122627 -6.2340097 12.837441 12.5370655 3.2912014 -1.7588195 4.1087193 5.9951677 -3.976776 14.111619 -15.532264 -15.32372 -7.405542 5.5631933 -11.471762 -2.484127 -10.942072 15.051207 0.37066287 6.204509 -11.545643 16.628416 -7.1199756 -10.569843 -3.3872793 5.442879 1.9466869 9.344995 25.393255 -5.83865 -12.373188 13.585052 -8.4868555 -7.2664123 -2.5154402 -7.7531013 -1.4265932 16.914331 4.667555 2.2693958 -7.206918 13.695775 8.645191 15.537986 3.4239988 17.8515 -4.915667 9.384322 -17.866098 4.406185 2.9256473 9.264802 11.505806	1-stearoyl-2-(8-epi-prostaglandin F2alpha)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and 8-epi-prostaglandin F2alpha respectively. It derives from an 8-epi-prostaglandin F2alpha and an octadecanoic acid.
25164068	0.17908397 6.6584225 -7.031909 -4.4566474 -3.2081106 -6.2827377 -10.3275175 7.0014915 -0.51012427 4.220861 11.432178 -15.6596155 1.0372212 18.955265 10.088449 -6.541345 11.37831 1.775079 -15.678223 6.472107 -4.1010103 -12.108603 -2.1960528 -7.702033 1.1028132 1.9605675 -3.9141064 15.608467 -5.8882375 -15.561561 0.55173904 -4.072404 3.721421 10.394008 3.4227495 9.861882 0.5666952 6.272522 -1.4394909 -1.5275741 -3.9292972 4.534625 7.7679205 -14.781332 1.3298913 -2.0235453 10.759637 -7.2007723 2.3607352 4.831597 11.396739 -7.3805366 8.125205 10.122632 -1.9767001 4.123977 -9.440666 -6.659673 -4.786897 -2.0662498 3.4306748 -6.560584 -6.1671143 7.0690575 -4.3489423 -0.5268414 2.6342459 5.8988314 -7.1099224 6.1891456 4.2229495 -3.5775857 -5.829227 -5.230346 -1.6987044 -6.0807533 -8.048746 13.662198 17.924417 16.334118 5.808742 -3.5367222 1.7445191 8.703986 -0.14712495 -1.7608323 -1.6936557 -6.843467 16.88555 -7.3372626 -3.2918327 -5.010384 -0.9363705 -1.3619313 2.9675517 6.5643215 3.841104 3.1131327 -10.038723 1.2669504 -3.430365 -16.2986 -10.149916 2.20992 4.4102263 4.379464 -0.33564675 -9.128178 0.23496887 6.654804 -4.197077 1.2723209 -7.3961244 -8.0261545 9.877398 -2.589908 3.718522 0.23602054 4.6466784 16.828703 8.129292 -2.4107146 -3.444715 0.6409699 13.940448 -14.050774 14.688574 6.122615 -0.33044022 7.1994014 7.9552336 0.116686225 -16.276218 1.3812671 15.419325 11.027881 -1.2253658 -2.365176 10.20741 17.683224 -8.360033 -0.39047924 -5.1610937 1.3028984 12.794964 -16.080763 -10.199427 3.7176228 -9.443525 1.3033757 7.7625065 -10.666328 -22.937313 3.957562 0.8036627 -3.664133 6.873247 3.1147912 2.720927 -11.252857 -1.4294083 0.7564264 -7.807729 -4.020143 8.351846 -3.0320761 15.947326 7.87735 -9.565933 -5.3272705 3.5856237 4.6448193 8.578736 -0.4419632 0.76534516 -3.5832376 6.4524817 7.919489 -4.238744 4.163077 6.7194576 1.0432651 -13.124471 -8.323439 4.562403 -1.9013174 -20.202808 12.389233 -1.5042006 2.5661376 11.52247 -0.012177944 -1.3459853 0.65090704 -4.6933637 -8.865734 6.83541 -5.1803927 1.2085704 0.28951433 3.5733159 -12.537015 0.4529326 7.5571876 -3.2159998 4.2997985 4.203885 -9.483974 10.022971 3.5818534 -3.0903583 14.810019 4.146267 -2.0056462 10.987348 -0.19201264 -1.9628642 3.7291071 0.25453472 -3.9612863 6.183451 -11.191432 -14.766883 -4.281198 -11.144815 -2.2045684 8.832811 -6.132366 8.201846 -5.504597 7.407818 17.693394 7.4021907 -11.14561 -0.06209188 -0.6181563 -1.3224537 0.21859315 -1.7240784 -7.810739 -1.6934763 -9.846164 -11.647828 5.518099 -5.1905956 -8.031979 12.642477 4.3658295 -10.349483 -2.2273583 5.7919846 13.447376 8.790444 -3.0966194 -4.4557104 -1.2839009 7.909646 -1.6857488 2.1355455 -17.584835 -0.07129346 -6.817396 -13.832944 3.5616944 -12.292738 -1.1083558 2.112002 1.3112332 1.8145273 2.990589 5.5082254 -6.305376 1.9990715 22.690693 13.431383 -8.672563 4.5163245 14.313725 0.34663844 -4.2845063 -17.458242 -7.0890074 -4.293993 13.003458 8.549152 -6.3413086 -0.60274935 1.6209074 10.702958 4.647921 5.6348825 3.8572328 14.535658 -5.1944294 2.9388583 -13.02444 5.7664013 1.6791645 4.2241144 11.796767	ATTO 590 meta-isomer(1+) is the meta-isomer of ATTO 590 cation. It has a role as a fluorochrome. It is a dicarboxylic acid, an organic heteropentacyclic compound, a xanthene dye and an organic cation.
70680293	-0.0061397105 2.7032223 0.8098388 -3.4934106 -0.9851098 -6.9797106 -4.207866 1.2937034 -2.702264 2.7942266 8.030449 -5.765478 2.9863298 4.311496 3.1152444 -1.9036101 2.755174 0.5343909 -7.569148 4.7423005 -2.8616745 -4.375773 0.041520193 -6.7188244 -1.3236728 0.6726178 2.5594819 8.183078 -2.277292 -3.8568673 -1.0181 -3.2457445 1.8842264 3.4556885 2.9001968 3.6366782 1.7087964 3.836034 1.2758044 2.5411725 -1.477847 0.9625699 0.050294295 -3.5649204 -0.002687931 -1.196533 3.5895035 -3.248693 -0.51344275 2.3603907 6.0438914 0.28862423 1.6001732 3.2144604 0.3517165 0.50683916 -2.5237932 -1.6501498 -0.8999089 -0.9841707 -1.4750693 -0.92701834 -1.8356688 2.5252523 -0.64385766 -0.07036722 1.2149475 0.28592372 1.9500847 -0.4842119 3.5814736 0.98703367 -3.024349 0.31086063 -3.179141 -2.5977542 -6.7343655 5.3239026 4.3507752 5.6945186 -0.5945298 -4.450163 -1.11754 0.8293191 1.5964262 -1.7201996 -4.2241297 -0.92129 4.9351215 -1.9370687 -1.3519301 -1.7801285 1.7087921 1.5619631 0.24281082 0.37807095 1.8495469 -1.3564849 -3.85585 -0.19617498 1.7847567 -3.8633993 -4.2987313 -2.509235 -0.80615205 1.5804898 -0.69916207 -5.3114986 2.4060743 1.5113035 -2.2586143 -1.9299489 -5.5848937 -1.8870093 4.4436703 -1.1590841 1.7128127 1.9675992 1.0209295 4.161966 4.7672544 -1.8530076 -1.316545 -2.1425831 4.6029634 -6.7496023 4.742303 5.04624 -2.7615128 1.9066375 2.7267456 -1.1736484 -6.385239 1.0176575 5.004568 3.108516 -0.58619404 -3.0013344 5.7924733 4.448446 -1.2244612 0.266208 -1.1438012 3.2888145 6.5214076 -8.066434 -1.9115589 1.7974567 -2.0379913 1.1225884 3.3586688 -1.484946 -7.916003 1.0535034 -0.8034067 2.001454 3.0849714 0.8678794 3.386984 -4.431462 -5.5735087 1.611123 0.25038254 -3.160837 5.871376 -3.1317744 5.546244 5.419211 -3.5172641 -0.8705279 0.10056986 3.4234736 3.321793 0.7012049 1.3109586 -0.64344573 4.6023517 2.1176362 -2.8637295 -1.1451533 5.175709 -1.8044106 -6.3239503 -1.5255964 2.5723572 -1.3537067 -5.9936676 1.4246199 -0.88787097 2.0405524 4.4201417 1.780257 2.087543 -0.39651558 -3.1042023 1.7861754 5.428188 -0.6547276 1.162442 -0.95787734 -1.1593971 -3.1404374 2.1735034 2.9484267 -0.58386624 -1.5639813 0.7148387 -1.1659276 4.24213 1.6208662 -1.69492 2.8526611 2.1277235 -2.3303857 4.3346643 -0.5368492 -2.40579 -1.0295181 0.9841059 -0.9760125 2.100168 -0.6150467 -6.08315 1.5558766 -5.4393096 0.6443256 2.6560416 0.63458866 -1.2630959 -1.4601926 2.5129755 6.1866765 -0.96432525 -2.9679556 -1.2364818 -0.61520165 0.028042793 -1.4898131 -2.3690429 -1.755672 0.87653625 -1.5653406 -1.5984445 -1.1504856 1.5875351 -0.92478305 -0.060710657 0.89000356 -2.6462421 1.4911711 2.521622 4.089304 0.8566114 0.45415628 -2.282278 -1.3077536 3.2959368 -3.0731344 -0.025108397 -4.4581075 0.71477485 -5.4884353 -3.1038618 0.32469702 -3.792899 1.8482077 0.8663176 0.503731 1.3680291 0.47417876 -0.22939914 -1.6784639 3.0448797 6.604642 3.217022 -0.7341942 2.4419243 3.140528 0.6733178 -0.7684963 -6.8572636 -1.1233035 -3.2969735 2.4326758 3.4334733 -1.6110982 4.107322 -0.8053994 3.394008 0.6084083 3.224513 1.360613 3.2533414 -1.6143186 0.9115138 -3.0954995 1.0459646 -0.72173655 3.3740873 4.3960595	Feruloylacetate(1-) is a 3-oxo monocarboxylic acid anion that is the conjugate base of feruloylacetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
11657934	-3.596495 2.1174917 -7.0765586 -1.2132374 2.9425917 -2.3504686 -5.983654 -2.1084185 -5.0518537 3.0783617 9.629859 -13.015411 2.2388535 25.820084 10.581604 -1.4249094 6.9518814 -2.5659094 -19.576279 11.052802 -3.4289207 -7.000066 -1.8681794 -11.062292 -4.9606233 5.2247086 -3.1698108 14.212166 -1.9710349 -9.02103 4.978712 2.7721863 2.0171204 16.718363 8.853385 6.9329324 -7.9466085 8.489712 0.2868419 -4.989538 1.8617809 -0.06808843 -1.6465554 -6.4892197 1.452578 -3.8529716 11.894083 -14.968668 8.196111 3.3513184 3.2102056 -9.274975 9.488279 8.22359 1.7337533 3.4119904 0.13333374 -4.6768293 -7.267128 -8.296595 -10.365027 -4.0749784 0.27457836 19.812557 -3.224078 -4.8692684 -1.4461684 -0.15079013 -3.711174 2.641258 1.2011517 -0.13776758 -8.419396 0.030450597 -4.039978 -3.8751004 -10.529005 10.912143 15.095393 10.516764 -4.224536 -2.793261 -1.6386769 3.1440094 4.124221 3.891216 -0.9423392 -0.93627644 14.943904 -2.7837052 -10.597822 1.656613 2.3500073 -0.712526 0.84382635 5.268136 1.8741263 0.028415963 9.779263 2.129119 4.147004 -14.190898 -4.720829 -1.966302 -2.1292593 8.944861 3.095898 -8.210945 0.3835982 6.4387994 -9.124427 -2.6103084 -18.632654 -9.045918 2.292969 -4.732313 3.0492406 4.968308 -1.6755543 9.528141 10.9720545 0.88523805 -2.5794387 2.3743787 11.5117445 -19.613878 17.968735 2.3477044 -6.6869 9.115787 12.050442 -3.2813995 -18.114403 10.905493 14.607253 2.365914 1.4212377 0.3534031 6.822899 7.685025 -13.892939 1.9899696 -6.0251346 2.2526903 8.794029 -8.75624 -1.4869947 4.2467904 -12.692382 5.2293434 6.146781 -4.4706154 -16.038158 7.5885153 -8.106751 -5.4586678 4.494129 1.2915052 8.258386 -14.487581 -9.206246 4.490665 -12.71649 -4.330514 10.137675 -5.630967 12.257259 19.801836 -0.4139942 2.7368865 5.769686 6.173339 7.0782175 4.65099 2.561296 -7.5273223 11.051104 6.854214 -13.622524 -2.0193858 8.000812 -0.08785052 -5.7083254 -7.12615 8.455305 -5.9739714 -8.991216 8.486856 -0.9092926 1.0909178 9.653701 1.7052741 2.8590152 -1.4840448 0.90680057 -4.8191156 -4.4692726 -5.835127 1.2543217 -0.95807254 7.19306 -7.928337 4.266749 -1.1649059 -1.5109086 -0.9352567 -2.9815116 0.50058484 2.1664236 0.12705193 -6.4937067 9.217857 9.400254 1.9126747 8.55434 7.4396615 -1.4938347 11.130463 -2.662935 0.4253861 2.313007 -10.672269 -5.346509 1.0456474 -13.620076 -5.356477 13.125135 -7.0930915 2.0252092 -7.2300034 8.681676 10.81623 -2.2629817 -7.7975287 1.7234118 6.974179 -5.3213606 -2.7545033 2.1279745 3.1955264 1.8708086 -4.1414576 2.4016614 -3.942881 -1.9692736 2.3453383 11.402401 0.420473 -1.6470401 2.8797328 -0.7080086 2.7379172 8.643729 1.4899089 -5.664714 -4.9522457 7.4459043 -9.192891 2.4410446 -9.824645 3.793933 -4.9240384 -10.557395 3.9088924 -1.9539585 5.8950977 3.1635833 1.672713 7.1441193 13.05836 1.4111302 -6.825472 9.1684675 14.050408 14.832138 -9.4630165 3.6330652 6.8897963 3.301927 -9.935909 -16.86447 -10.134329 -15.436123 11.129773 6.7612615 -1.7973759 14.581858 1.2058759 5.919608 -0.36877322 6.8825393 2.0668268 9.677802 -5.447551 2.476386 -10.647937 0.36105263 9.662348 5.5518484 2.0681436	Lissoclibadin 2 is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an animal metabolite, an antineoplastic agent and a marine metabolite. It is an aromatic ether, an aryl sulfide, an organosulfur heterocyclic compound, an organic heterotricyclic compound and a tertiary amino compound.
93176	1.255833 1.842802 -1.9656274 0.12645827 -2.0324168 -1.7090627 0.5127787 -0.9642997 -0.80849046 0.49777693 -0.85213935 -0.11053476 -0.11550376 -0.21353137 -0.8082243 0.51646966 1.1232772 1.0199082 -0.26468846 2.8311882 -1.749016 -0.9459803 -1.0064435 -1.8613658 -1.8000617 1.0402813 -0.52408504 0.22704503 -0.42555135 -0.19461524 -0.19583148 1.2614378 1.5436732 3.1217906 2.0688894 0.15479346 -1.4069804 -0.40156245 0.18174225 0.98330235 -1.1877745 1.6142794 1.0113407 1.1438498 -0.5194504 0.47263902 0.62452036 -0.39875254 -0.83652496 -0.40746585 0.43906456 -0.22215998 0.36640832 0.8440807 0.38434342 1.8375733 0.428774 0.75200695 -0.9685902 -0.54675555 0.6463816 -0.65269655 0.3975203 3.2000637 -2.470737 0.04242761 0.11674088 2.0361736 -0.1304267 -1.3291781 0.0012888527 3.7199297 -2.770553 -3.1669486 0.20906515 -2.9979873 -2.9546802 1.3884178 1.9994613 1.505369 -0.713503 -2.4534624 -0.04998456 2.9775977 1.9356515 -0.9635523 0.13370849 0.51483536 2.8943152 -1.3317053 -0.69381905 -0.5564455 -1.8407831 2.4606242 -2.1893246 1.8201264 -0.5122266 -1.3339841 -0.79437554 -0.58957005 2.150223 -3.7266 -1.9989316 -1.1564033 2.8253484 -0.45812204 -1.9049189 -1.2875066 -1.6959503 3.0659702 -0.42766818 -0.44354895 -1.0114672 -0.26453298 1.2842166 -2.264209 1.1357074 0.7840017 0.6101906 1.7142496 0.2527871 -0.63059235 -2.1335628 -1.0519207 2.8634303 -3.2531245 4.550046 1.5005121 -0.43178692 2.213097 1.1645383 -0.29557714 -3.843253 2.4155345 4.4681706 -0.16897677 1.836401 0.043664783 2.9750843 1.7397952 -1.1813781 -0.26480904 1.1877933 2.2747924 2.6714435 -1.3042054 -2.1410422 3.6792202 -1.3656801 1.3362799 -0.19819447 0.53678703 -0.6673286 -0.40220705 -0.19406027 -0.89704555 3.4758136 0.6978692 1.8810285 -3.023068 -2.4676306 -0.25276005 -3.601996 0.6877246 -1.3102381 -2.6656356 4.877698 2.0610363 -0.9102014 -0.7388243 -1.0975151 0.6389334 1.9549317 0.1742793 0.23376283 -0.43967897 1.5336881 3.4972234 -1.0227729 0.7287257 0.22478971 -0.12698112 -2.5079947 -0.10050726 1.790837 -0.99112636 -0.21906775 0.12631017 0.73651063 -0.25124717 4.5261183 1.8373071 2.4542172 -1.1450877 -1.0432824 0.67848957 2.2604668 0.5172658 0.052335013 -0.52868384 0.6834979 -0.79375905 1.986208 2.1791348 0.24390806 0.66263825 1.0783191 0.21768495 -0.7505815 1.7768273 2.0316377 0.46382815 1.020218 0.18785346 3.9726155 1.9833496 -1.1404725 -2.0509927 -0.53231984 0.73164135 2.5156877 -1.4154209 -0.66984373 -0.5724496 -2.2712445 -2.268291 -0.9460113 0.0979687 -1.6575067 0.5045842 -0.21662405 0.5005059 0.027401984 -0.10733486 0.5589751 1.3454334 -0.22241014 0.9985968 -0.498315 -0.38989264 1.0892315 -2.9524004 -1.952354 0.67283213 -1.5897524 -1.4731768 1.2012006 0.85060763 -0.9764416 -0.04889524 2.941028 1.1328069 -1.1184874 1.4359181 -0.17847219 2.1444962 2.8828137 -2.697981 0.7196572 -1.3051637 -2.7199016 -0.8167602 -2.3613493 0.4600363 -2.2033672 -1.7911396 0.96915805 0.18319388 3.2003138 0.21814884 -1.4761909 1.5167394 0.6638533 1.7529062 1.2523795 -1.2833096 -0.6177237 -0.76472497 -2.4469616 -1.3641202 -1.847012 -0.8841142 -0.22535993 0.057726044 0.5310882 -2.633167 -0.86359 0.9835982 1.3541304 -0.18142985 2.5425706 -3.6405652 2.4679918 -0.3260123 -0.7044245 -3.1041977 0.24663 -1.3298445 2.2096124 0.41780984	L-thioproline is an optically active version of thioproline having L-configuration. It has a role as a metabolite. It is a thiazolidinemonocarboxylic acid and a thioproline.
71728458	2.922803 5.009419 1.2918773 -6.416987 -0.056445833 -4.7955985 -3.1840687 4.7000356 -5.491784 3.742536 5.123712 -6.999617 1.340286 -1.2040231 -1.2955898 -4.1959696 -0.05686313 3.7825162 -8.042344 0.5681284 -5.2599974 -3.949464 -0.7667571 -10.782698 -2.892972 6.808771 2.2032406 8.15002 -5.014827 -5.522896 -0.43998995 -5.232636 -1.083043 5.673643 7.213498 5.242329 -2.8886223 10.22012 -2.58051 6.95714 -1.4740603 -7.498294 0.12391056 -0.9326227 -8.653518 1.1954459 -1.8924574 2.12995 -1.5497708 4.6220202 6.455059 3.258091 5.6008205 5.5455375 3.44555 -5.1052737 1.5715051 -1.0885372 0.40077367 -2.9905381 -0.5771617 -9.043575 0.81324357 9.610733 4.360795 0.4674903 0.49801403 -1.4461285 3.0453186 -3.5004582 1.6042715 -0.44631368 -4.8500686 3.132156 -2.8333 1.0451808 -1.8352537 4.4987736 1.5136656 1.2279567 -5.474995 -2.0757773 1.038442 5.8377666 1.5552483 -1.4463819 1.3215986 2.5288904 8.652895 -4.5452394 1.7130153 4.8370647 4.5459642 -1.3349892 -0.046542823 0.45774257 0.4819241 -0.031749986 2.7739928 4.796594 4.6354218 2.6279452 -4.776112 -2.0400543 -6.782633 4.544167 -0.29710734 1.4057053 3.078036 7.0138907 -4.8914924 3.064605 -8.020611 -1.8305218 0.6812085 -0.61719435 -1.8860865 3.365523 5.2499795 8.197537 10.404298 2.3391201 -4.039737 -0.0649412 3.2790432 -11.967648 6.073608 9.603773 -1.0385957 4.69238 9.733036 -5.669467 -3.4114842 2.1681128 5.66472 -3.1002746 3.354747 1.4388598 11.799506 -0.48601627 -4.403107 1.1982185 0.93046427 5.5786552 8.441839 -12.464909 -3.3650362 7.698995 -5.8988304 1.1052177 0.9993834 -0.8604257 -7.5581594 2.3686059 -3.3358564 1.7571537 4.037846 8.233161 11.29358 -0.77222455 -9.010733 3.656073 -3.0393984 -6.399673 6.235186 -0.30346748 4.1437564 7.0066624 -3.786847 5.9616594 1.7713087 7.691101 -1.2193629 1.0740622 -2.0644784 -0.21227124 10.597116 4.5201244 -8.156736 -10.591186 2.020024 1.435745 -5.1287074 1.412396 6.197369 3.4512966 -2.9025452 0.03476344 4.819947 8.084735 2.7562852 10.980796 -2.2105486 -1.2114412 -0.7393687 2.5162895 2.1795564 5.129664 4.28114 0.4831406 -4.556333 -0.10711019 2.6615353 2.8000503 1.6773769 -5.7386217 0.900741 -0.7670813 2.0132158 0.47737068 -2.9298856 -0.0016456768 4.2524633 -7.6763663 1.5035287 -2.0734363 -5.0624614 -3.3942528 6.217056 -2.9896195 -2.4985838 4.812519 -4.069796 4.5706162 -14.868645 1.7411137 -4.343065 0.6535887 -5.589321 5.8586926 0.40430093 1.3865366 -3.572503 -3.9664867 2.4811707 -0.79017943 8.960648 -1.2404749 -3.9284592 -0.9643334 -0.90573657 -2.2778976 2.3546364 -2.9725208 3.5972927 2.712205 0.4333276 -1.2631582 -4.1503367 6.2998323 6.3787355 -0.09649256 -1.1823695 3.1051676 1.3046014 -3.2421377 6.837309 -4.7161717 -5.853484 -3.9083605 3.0435798 -4.6390767 -1.3136379 -3.5269113 4.007639 2.018581 2.235206 -4.761842 6.8496213 -2.9060667 -3.838368 -2.606147 1.8250682 2.6753159 1.0352534 8.743874 -1.4076767 -1.8230351 4.940144 -3.911151 -5.420319 0.7612624 -2.4220111 -1.2468868 7.6082354 3.5727208 0.7058644 -1.4357976 5.778191 4.676913 7.570882 2.632252 5.2421527 -1.5114031 1.7661935 -5.5437403 3.5487206 0.28735456 3.6715648 3.3960674	(8E,10S)-10-hydroxy-8-octadecenoate is an unsaturated fatty acid anion that is the conjugate base of (8E,10S)-10-hydroxy-8-octadecenoic acid, obtained by deprotonation of the carboxy group. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of an (8E,10S)-10-hydroxy-8-octadecenoic acid.
53477564	3.4695945 10.040123 -14.37975 -3.6572206 -9.506626 -1.7760197 -13.592826 4.0278883 -5.296265 13.911847 13.950989 -14.402632 -1.6856742 20.38429 0.97264206 -1.819125 17.311155 -2.603085 -14.52839 15.510294 -13.025646 -13.001566 -24.54756 -8.806609 -7.791772 0.49291268 2.1457074 26.940943 -1.4713385 -10.156962 6.394812 -5.5727882 5.016122 15.048949 15.299718 5.72571 3.2766604 3.9222937 -0.54950494 -0.27654043 -8.667178 3.5914907 14.754808 -0.56032 -3.2812665 -6.3415413 12.561775 -10.494431 -4.1805606 7.9823885 15.111447 -6.4555626 9.115354 7.587844 2.7249904 6.0308375 -2.91891 5.442438 -6.625247 -3.5301614 11.85455 -9.310443 -1.2514836 12.144178 -5.193158 7.077964 6.4643927 8.885912 2.9399834 -0.80093354 1.2024769 3.4090123 -12.845992 -9.857786 2.3789456 -7.5936246 -9.692152 25.90823 18.488382 9.791643 -14.733493 -12.3837185 1.852659 17.895702 8.591965 -15.246869 6.942398 -9.109957 35.810925 -14.677235 -4.275179 -2.942427 -2.994203 5.7575207 -17.547598 14.529914 -1.6396638 -1.3718277 -6.6289787 -0.2777406 5.841546 -21.237974 -23.566338 -7.3180842 15.827642 0.536468 -7.8628583 -6.680169 -4.265223 14.810255 -9.99475 1.1086953 -5.0979767 -1.4087099 17.962374 -12.966281 -3.3345454 2.9509366 12.64844 13.906917 -1.4988308 1.1671708 -7.0991154 -1.8670044 13.566111 -18.336676 24.30203 12.139139 -2.798704 17.222834 9.816277 9.608038 -30.516792 14.620231 23.449347 2.3835487 12.097133 3.2782094 19.824528 18.133787 -1.4179219 -2.8978693 -2.118116 16.092537 7.1300797 -10.390928 -10.557566 18.350372 -11.803319 -4.4670305 -4.045459 -4.167781 -19.028635 6.287882 1.2268075 -9.849197 16.456596 6.353141 9.981871 -11.24118 -15.30846 -0.36590752 -24.36263 -7.310733 -1.6126143 -14.836884 21.118856 12.453583 -10.989273 -7.3166013 -5.211371 3.5733356 14.376743 0.50118613 -4.440299 -6.524131 3.495219 20.121424 -6.1885567 5.041354 4.9497128 4.5955777 -13.250268 -0.09680707 6.7265716 -3.3318095 -5.8946447 7.166009 1.1641003 6.599116 16.97091 4.506339 11.342459 -3.411638 -6.807275 3.403642 8.706559 -3.0728116 4.502051 6.677522 3.7776632 -9.142778 5.336455 14.67683 0.23725718 9.05911 10.041038 -7.010537 1.0818853 12.063471 7.328931 2.1297226 6.085683 0.6265657 12.298055 4.8489127 -2.6887453 -11.919878 -9.806894 4.833932 14.716531 -10.676455 -12.122723 -3.4167445 -9.850776 -8.445425 3.3723028 -3.2467706 -6.162387 -0.40330043 -4.677426 -0.7326448 8.682884 -2.9192495 7.0905433 6.4858 -3.8674963 4.1532373 -0.27111074 -8.86597 -3.2902179 -15.877214 -17.147282 1.2060272 -7.8645244 -7.627299 9.596779 5.657386 -16.428516 -5.3960423 15.823642 10.233983 11.616867 8.287271 -9.477215 5.198738 12.746203 -11.607112 1.5148385 -10.895752 -9.808128 -3.6200185 -14.01156 4.0626874 -18.740585 -5.071293 -2.651594 1.5666072 13.152517 11.020662 -2.2983496 -3.9404445 0.19863893 12.741783 15.283148 -16.522669 -4.535962 0.7616718 -9.509436 -8.787881 -27.152288 -3.254105 -7.205549 10.696158 10.872779 -18.163366 -9.633613 0.94542515 9.2075 3.4094608 5.9604964 -10.28555 21.319454 -5.71525 -1.4022157 -26.468712 2.6482954 -3.2061615 -3.8171625 12.739303	N',N'',N'''-triacetylfusarinine C is an hydroxamate siderophore produced by several fungal species. It is an iron coordination entity and an organonitrogen compound.
8629	0.35320926 13.875584 2.0270262 1.8830769 2.7273223 -23.048094 2.0112846 6.1798344 14.147649 3.3052034 2.7447495 -8.743876 -7.4868603 14.120913 3.4649024 -3.0938225 6.19514 -3.4386656 -27.22778 14.18016 -9.437588 -14.069445 -13.450329 -5.5256386 -11.024449 0.8831812 -0.48638666 8.556777 -1.1266989 -8.073742 -0.045280382 -0.04056754 5.106957 9.18881 18.493837 1.7629229 0.6054106 9.067707 0.21660225 -3.2183964 -9.966464 6.135899 -2.8301883 -3.5218446 -8.811287 1.0483781 2.862939 4.412306 0.04184954 12.87502 12.647315 -3.5994954 7.8414383 4.1277366 13.492377 -3.6064377 -4.3616147 1.3501896 -7.754261 -4.1240416 3.003492 -5.7940035 4.4976277 8.081786 -6.4529424 1.1114326 2.5499454 4.94107 2.892762 -5.635582 3.0170374 6.3976583 -11.9673815 6.449965 0.53252155 -3.2807055 -16.704033 13.017989 0.8457693 4.188464 -5.474084 -10.10946 -1.7987095 2.6553688 -0.21399094 -1.6373638 12.941075 4.593766 8.8786335 -7.2430143 -2.0191476 -3.1158588 3.2160926 2.1318305 -4.325354 -2.4092455 11.06878 0.017676743 2.4610813 -2.8046825 7.352596 3.2667472 -15.705584 -1.6885731 7.978969 1.3350781 3.30687 0.18526423 3.1472 9.51862 -9.944016 -0.25266266 0.7866998 -2.2871675 16.15903 -6.5602384 -2.865838 0.61886793 11.9074745 8.149698 11.882106 0.9018933 -20.0909 -3.1170802 7.664593 -18.292616 19.46346 10.402694 -7.275286 12.997278 3.4657588 4.5569525 -14.448082 15.007707 26.33595 3.2760055 10.971265 -0.39994565 16.12024 16.495878 -2.9337668 -1.8077476 3.9650578 6.690836 25.109404 -6.984908 -6.33594 20.122377 -14.794709 2.7878594 14.003458 3.1500542 -19.22444 0.8939737 -1.7932634 7.373477 19.403532 12.081096 17.356617 -7.82314 -13.551223 1.3365583 -16.806606 -2.531599 5.7709823 -7.731951 30.969381 6.808264 -11.285572 -2.7781286 8.52331 9.946157 11.032599 -5.6529565 -1.7612078 -1.7796547 16.091356 8.283601 2.6912632 4.318031 -8.015843 0.78478515 -9.298271 -1.4393 5.923455 -4.971862 3.2458735 -7.5079246 1.7582389 -5.5248632 10.704721 6.4164 4.3104644 2.0725012 -2.8854852 9.397234 3.749225 -2.6043494 -4.132728 0.26251537 -3.2760592 -5.851593 8.016906 13.331771 8.362012 3.876564 -0.98361695 -3.0445464 4.7530756 10.637592 4.8674326 0.2812203 -6.7163663 1.5012729 -3.6207452 7.4168077 -1.5709095 4.8288746 6.9857745 -6.332739 -5.0802364 -9.760265 -3.0799894 6.4974637 -5.72338 -11.568158 -8.899573 -0.88340324 4.5423274 -2.050771 1.3147336 6.064403 1.9658393 3.5577497 -5.85536 -2.0074506 12.95805 -1.2517064 -10.110117 -6.1340404 -0.49898738 -5.579985 -4.9694433 -2.3412604 9.774648 -0.36404368 1.5757446 -6.709295 -1.7002195 -2.27743 7.141426 5.4906325 -1.6529796 4.13458 4.7822495 10.831638 -1.0773019 -16.948729 -7.157514 2.6924198 -6.8987365 -4.6836033 -0.83447045 0.6492034 1.3387251 -5.23426 6.4810295 2.13113 5.4402127 -1.5769491 2.160506 3.1956415 3.4548185 -3.5781593 17.25625 13.727214 0.4736603 -9.921995 3.1716313 5.190437 2.6737173 -7.98228 -4.466838 0.1113348 8.682132 -11.378073 -4.330565 -7.3032813 10.561768 1.4211085 2.2333694 -6.9850564 17.613705 -4.7281547 3.5941973 -11.568298 -4.7360096 -1.6056627 6.409024 6.2187176	UDP-alpha-D-glucose is the alpha-anomer of UDP-alpha-D-glucose. It is used in nucleotide sugars metabolism. It has a role as a fundamental metabolite. It is a conjugate acid of an UDP-alpha-D-glucose(2-).
3073217	2.0578613 4.81511 -2.6599164 -4.222533 -10.976907 -8.621196 -6.6664057 -0.5442893 1.8522909 7.519885 9.258089 -9.137609 -0.09119041 14.205657 2.9905891 -2.818289 12.938184 -1.6123803 -18.0095 3.615648 -5.7957735 -13.012441 -5.5472064 -3.594278 -10.383119 -0.83106065 0.35546696 19.544403 -2.384284 -8.384622 2.676669 -2.7928681 -1.3539056 11.09437 12.680257 4.8688164 0.011199862 3.9715006 -2.130556 1.0361804 -3.387116 2.3246748 7.420179 -9.299695 -3.831759 -5.538273 4.3543754 -1.9168653 -0.16587785 10.557945 10.295323 -2.7536337 6.8532553 3.714822 3.5827348 8.612618 -1.1977211 1.9608077 -2.4760413 -3.5987523 4.9016094 -10.932267 -2.0606759 14.591848 -3.2345917 -1.5037385 8.889097 7.9073086 2.0890434 -1.3520387 -3.599314 5.095891 -10.209486 0.97203094 2.627185 -3.6801581 -7.0523443 13.564313 6.884212 8.571968 -5.2730684 -0.2658875 1.362327 10.228618 3.6309962 -7.06181 6.1095443 -4.2035437 17.656519 -6.218496 1.1491731 -3.534394 -2.233172 1.8693686 -3.298413 8.867905 3.4138541 6.891073 -2.7859328 -1.6839557 2.313776 -9.727182 -9.446329 -1.2516799 7.0530434 2.9121504 -5.5409536 -3.8466558 -2.5206711 8.369679 -9.468978 -2.071491 -4.115883 -4.554987 8.670266 -3.1536133 -2.1575842 0.31600943 7.719214 10.321137 3.693932 2.4904974 -4.7104187 -3.000547 7.3844137 -15.605462 14.904036 8.253153 -4.094609 10.4484625 6.8758025 0.89159065 -13.101597 4.952515 14.084304 4.1122003 3.2889898 5.541901 12.800771 10.398433 -8.754334 -3.280123 -3.8590775 6.126074 7.782 -12.863072 -7.66083 6.3175516 -7.5446343 -2.6410425 -1.8434 -4.0568533 -17.243488 7.03591 3.1401608 -2.611466 5.988644 6.243494 7.3575883 -7.6810484 -6.0864773 5.2029753 -5.8687577 -8.540895 -5.6345363 -0.11208688 16.505161 8.3758335 -9.556551 -5.3654566 1.5347016 11.40881 2.6071835 1.6580839 -5.342813 -5.4288664 5.2269306 11.505972 -5.259785 0.4192043 -1.5614215 1.2694278 -11.6081 0.15507506 2.9271908 -1.6191537 -7.4379296 6.539122 3.251259 3.5400789 6.070876 7.3748074 4.1554055 -5.124739 5.5480213 0.2281772 9.0538025 -2.7042804 1.6337466 3.004457 0.6570207 -2.501465 3.7851791 10.486314 0.726626 4.273686 4.3138976 -3.5719395 5.7539735 3.8838427 2.9896102 1.0248785 -2.7657428 -4.3164687 1.2102934 4.7965 -1.4826907 0.72112536 2.3404906 2.636085 3.7839832 -8.9066515 -4.2099285 2.388413 -7.3813887 -7.0269156 0.04008454 1.505779 1.1205784 3.286675 4.4092045 6.1935062 4.789306 -3.762773 4.5766363 2.0801375 5.411956 -0.8193147 -4.124295 -10.260527 -6.1596427 0.08179627 -5.601213 0.1610826 -1.0073488 -2.2126086 1.227752 0.6553238 -7.631025 -5.839944 5.9453535 5.679076 -0.84522736 3.75108 -1.214109 4.471458 4.6822343 -3.915702 1.366391 1.5557424 -4.958784 -0.018828332 -5.2931633 1.0793183 -4.4145684 -1.1395317 4.3811684 0.8087436 6.578249 0.43446144 2.276401 -6.371109 -3.264504 10.276861 11.692366 0.24615957 -0.11688639 3.0691583 0.07867566 -5.027346 -15.304093 -3.0041375 -4.5485973 6.826682 6.7069592 -5.3283606 -10.905111 -1.7516496 12.312712 5.379256 6.7832503 0.8512741 17.43616 -4.608018 -3.855368 -18.490051 2.5685043 -0.582955 1.3984519 7.7389383	Epi-cochlioquinone A is an organic heterotetracyclic that is 1,2,3,4a,5,6,6a,12,12a,12b-decahydropyrano[3,2-a]xanthene-8,11-dione substituted by a 2-hydroxypropan-2-yl group at position 3, hydroxy group at position 12, methyl groups at positions 6a and 12b and a 3-(acetyloxy)-4-methylhexan-2-yl moiety at position 9. Isolated from the fermentation broth of Stachybotrys bisbyi SANK 17777, it acts as an inhibitor of acyl-CoA:cholesterol acyltransferase. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heterotetracyclic compound, an acetate ester, a cyclic ether, a secondary alcohol, a tertiary alcohol and a member of p-quinones.
9543679	4.2129965 9.134988 4.644744 -12.162062 0.42359346 -8.2365 -6.646102 7.681811 -9.044818 7.3370295 11.457698 -10.915709 4.1561446 -4.2200103 -2.044795 -6.6102476 1.9581361 10.465464 -16.07252 -0.400959 -6.0772758 -3.812618 1.5450575 -19.024183 -4.7948914 9.80723 1.151718 15.814707 -9.442077 -9.866208 1.6797051 -8.938929 -3.6071742 8.789228 14.406716 9.5653 -6.568352 20.568436 -2.1758912 10.550078 -2.254629 -13.64586 -1.8220848 -5.735535 -15.894048 1.2300301 -3.434521 6.5213976 -2.6813273 10.513856 12.121439 6.7636104 10.33189 8.658234 6.716685 -11.5517235 1.4530152 -1.4661535 -0.019773677 -5.7932396 -2.4064538 -16.566666 0.7333512 20.48664 7.950025 1.9977143 1.0024743 -2.4559212 8.526602 -4.995779 0.9050921 -1.3243046 -8.568064 8.25071 -4.130818 1.6346321 -4.090649 11.702325 4.3301764 3.2169263 -10.45711 -1.4141953 0.9691251 12.387294 3.7545898 -0.12607342 4.51347 5.344857 20.307114 -11.765623 4.642342 8.554604 10.659416 -2.0664601 -0.050732687 -1.9766008 3.346027 0.110353515 8.716295 9.396678 8.344809 5.7889028 -8.764875 -1.9830436 -14.730226 8.00741 2.026149 0.75236535 6.0236235 14.060266 -7.239465 6.5084014 -15.124649 -4.1114225 0.54085004 0.8946875 -6.15226 7.7067323 10.207203 14.585767 19.462496 4.372034 -5.5530405 -1.0394357 8.468779 -26.621954 13.020176 19.756252 0.08622068 13.212523 18.208338 -10.968727 -7.126211 7.487132 13.295795 -4.366158 5.6508136 4.7165813 22.10203 3.1112244 -10.844611 1.557008 0.8114811 7.359546 17.405256 -26.00836 -7.4046884 17.164566 -14.752248 1.6436135 2.9608347 -0.11721437 -13.447155 4.548668 -6.7571387 5.335351 8.508597 16.851643 25.68931 -3.496258 -19.059185 4.8256664 -7.8401647 -11.831477 12.464207 1.0344816 9.69292 15.599269 -9.162979 12.619284 7.468046 13.880826 -2.360639 3.3113763 -4.200308 -0.2210585 22.190512 8.467816 -18.477512 -18.101604 1.8890938 2.3811316 -8.031263 2.7296968 11.383045 7.004736 -3.8596747 1.2670493 8.187149 13.188809 3.015571 21.940723 -2.5034633 -1.4797678 0.7918143 2.8342495 5.5248313 10.777337 8.258318 3.8744464 -9.314842 -0.22852136 5.8185406 5.4137444 3.6802058 -10.737381 1.3743436 -0.746995 1.366862 1.7619958 -8.0220995 0.23728165 8.793026 -15.662597 1.4666305 -2.663784 -8.146785 -5.3544855 15.686899 -5.6807013 -5.7029366 12.572186 -9.792155 9.489957 -29.485256 5.312257 -9.35463 1.3483053 -9.961596 10.224414 4.1277843 3.7769034 -7.262274 -9.498991 2.9422057 1.6650063 19.60071 -1.3811156 -9.627099 -2.1452599 -2.5744264 -3.547234 5.2267685 -4.2455688 4.1782494 5.7526712 2.1714246 -2.6735616 -6.719197 15.201443 11.28793 -1.4101363 -2.5430002 1.6971011 4.6945543 -6.3948164 12.311736 -11.502714 -10.733983 -6.6776233 3.978342 -9.956806 -1.7267883 -6.751145 9.206114 0.65515244 2.2878556 -8.356287 12.715524 -6.045226 -8.207467 -5.920323 2.128631 4.477225 1.8415304 20.841846 -5.94751 -6.1951666 12.17501 -6.864119 -9.56776 1.9852684 -5.4901524 -2.8046165 14.180977 8.771528 2.931543 -5.959406 11.332895 10.312703 12.997377 4.0024853 10.809579 -1.6304631 7.3715353 -10.251888 8.124474 -0.11283946 5.2024245 7.867328	1,2-di-palmitoleoyl-2-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoleoyl. It has a role as a mouse metabolite. It derives from a palmitoleic acid.
54708748	1.717917 6.551037 -3.204772 -3.5955675 -9.535851 -12.913835 -7.4405355 -0.7347135 2.1410875 8.897172 9.248059 -7.8220415 -0.89063644 10.076144 3.4733324 -2.677251 9.821189 -2.767805 -21.65036 9.142606 -7.5589433 -17.289225 -11.989687 -4.962769 -10.979633 1.8649099 3.0846546 17.910814 -2.0758533 -11.950439 2.3608148 -4.5968676 -0.79970473 11.257292 18.032589 3.4112508 -0.6167111 6.2582374 -3.7718067 1.6665606 -4.904542 7.041432 6.5354443 -5.0779414 -3.3968153 -5.6616154 1.8180352 -0.8374478 -2.0100052 9.334618 12.345298 -4.0755153 7.1417713 2.471972 5.092726 5.641072 -2.8152833 6.330093 -2.8122988 -2.816801 6.185153 -6.7933807 0.09670055 15.633491 -7.1742935 0.14013079 9.171759 10.105498 3.3163192 -6.361755 -1.5738542 6.4084253 -14.744125 -0.856879 1.4369167 -5.7760234 -12.113244 13.838462 6.519483 11.717265 -9.52107 -2.88289 0.41857246 12.809377 5.1076865 -9.879581 3.2515347 -5.0575166 15.502873 -6.7467947 -0.79078627 -1.6940596 0.2348596 4.1068993 -5.904788 6.7472034 2.195628 1.6535993 -3.7175395 -3.1960022 5.702257 -9.813495 -11.966311 -0.9333161 10.430767 4.1344895 -3.8961756 -6.015251 -5.001153 9.444161 -6.7233686 -2.05961 -4.9780793 -5.087883 12.708958 -7.4272356 -2.4038982 5.696062 9.939134 11.065456 4.3765492 0.22228386 -3.9453 -1.5772545 10.635672 -19.992413 19.24666 10.275613 -8.521406 10.69285 6.82915 1.8649192 -18.440203 12.413804 19.059187 0.69399756 4.2233024 2.5991824 15.070663 13.490263 -1.8420461 -3.2727118 -1.7411925 6.9544187 10.794856 -13.372453 -9.277615 12.069594 -9.553366 -3.9564667 -1.7177955 -0.99334764 -15.698138 6.9765596 4.0945234 -4.278742 10.37866 8.162022 10.424556 -9.66133 -12.728665 2.5000987 -8.00522 -6.2857585 -0.51361173 -3.993186 20.844435 11.6384 -13.161569 -5.655087 0.45794946 12.082227 4.663731 2.1541133 -5.86895 -3.8531625 8.632425 12.608416 -4.6963406 0.13634256 -1.7926532 0.31815165 -12.312878 -0.50447446 4.676455 -2.2675726 -8.099819 3.2371795 2.6788447 2.7123108 8.964613 6.789911 3.876052 -2.1199186 5.714567 2.882809 11.525398 -1.1916342 4.4679546 5.2659993 2.7621586 -1.707423 3.5567417 13.6343975 1.8800921 1.2819222 6.8813562 -6.7348256 4.8211417 2.892883 3.9351807 0.6103962 -0.83888346 -5.243595 3.356832 5.255327 0.5453936 -1.2935381 -1.0454321 -0.5800816 3.5775104 -6.095284 -5.582314 3.6552703 -9.445438 -3.6516173 -4.7724743 1.44588 -0.67600894 6.064994 2.5655098 6.1021047 4.062166 -2.978955 1.4588615 -1.8290017 4.0356855 -0.979548 -8.56305 -12.215465 -5.0418396 -2.054606 -6.9930162 0.88559353 1.004113 -2.0779495 0.21571513 -0.54151237 -9.022815 -6.967538 9.801158 5.7923512 -2.4530215 6.8273816 0.099852666 4.9731035 7.036755 -6.389411 -1.4747822 0.5124554 -7.226538 -3.1416605 -7.613032 -0.19854455 -6.1248198 -0.53413516 6.9595437 0.9066574 8.4235115 0.15228066 1.3667244 -6.459454 -2.0473776 5.725233 11.015551 1.0657519 1.6281598 3.5614796 -1.834579 -1.5882843 -14.377072 0.936831 -1.4608859 9.003747 5.5287724 -6.077237 -11.842439 0.19505103 11.615436 6.277756 6.0909653 -4.7742147 18.102228 -5.085729 -4.533061 -17.67029 1.3733001 -2.8879828 2.3589559 8.622774	Streptolydigin is a monocarboxylic acid amide that is a broad-spectrum antibiotic produced by Streptomyces lydicus. It has a role as an antimicrobial agent, an EC 2.7.7.6 (RNA polymerase) inhibitor and a bacterial metabolite. It is a monocarboxylic acid amide, an enol, a pyrrolidinone, a N-glycosyl compound, a bridged compound, a cyclic ketal, a spiro-epoxide and an organic heterobicyclic compound.
44093	2.7225862 3.0956972 -0.6201762 -3.5024798 -2.382858 -7.06971 -1.6587785 1.0740255 -1.8647934 2.0332391 2.3902617 -4.91489 -0.8390142 -0.65221983 -1.4020482 -0.5955673 2.4837558 0.81918716 -1.6445179 4.396631 -4.5754576 -0.71352273 -5.582668 -4.8972487 -2.2738914 1.0935328 2.06656 5.336828 -2.1831994 -1.6467216 0.4423343 -0.016080596 -0.26017532 4.432672 3.9597492 0.211048 0.31596345 1.7882946 -0.10550633 3.2304385 -3.059571 -0.24367267 1.7041728 1.587919 -3.333239 0.03189245 0.43077382 0.019603834 -1.3426676 1.9926049 2.5575867 0.6977097 -0.9900827 1.1592463 0.99544615 0.99211586 0.27461722 1.6234845 -1.4499128 -0.97786397 1.1014677 -3.0603142 1.6557368 4.386675 -3.3996048 1.7338531 0.6424009 1.7816994 1.2666959 1.0274245 -0.06035064 3.4971702 -4.285222 -1.77715 -0.762588 -2.5554466 -2.9398773 2.4286704 1.0519356 3.87648 -3.634411 -2.3782713 -2.175162 5.4771748 3.200899 -5.0131817 0.16923371 0.92662376 4.782148 -0.99387646 0.061264157 0.1508202 -2.7218165 3.6399863 -2.2956374 2.7195747 -1.595557 -0.6644758 -2.1728022 0.1958645 1.5663395 -1.749769 -3.879551 -0.6300839 0.48391855 -0.8049099 -3.366825 -1.4820613 -2.4904718 4.86385 -0.26262072 -1.4436431 -1.3421788 1.7444718 2.7932167 -3.9365704 0.9702654 2.8303177 3.01099 3.9104593 0.6830871 0.5491139 -2.1174965 0.47035152 1.6371813 -4.261402 6.9737835 3.68487 0.42347807 1.5822716 4.052585 1.0038364 -6.4286084 4.9886613 4.9774575 -0.44349927 1.2113149 1.4655693 6.2719765 1.5647601 -2.0256972 -0.82916296 2.432299 3.1001763 3.9168541 -4.631315 -3.1430352 5.0566015 -2.3160114 1.707927 -1.0075275 0.23146659 -2.088228 0.41537362 0.25506535 -0.9147476 3.412301 2.4013114 3.7965093 -0.9637042 -4.9697914 -1.0323846 -4.0621624 -2.899554 -2.4944685 -5.136857 7.6227684 2.7254097 -2.5468755 -1.3014216 -2.515362 1.1920182 2.2669475 0.48058686 -1.6179824 -1.254374 3.3734853 6.0236197 -4.938292 -3.457309 3.178705 -0.053979397 -2.4071004 1.8363605 3.8017828 0.2764656 -0.76079345 0.059514865 0.6237122 3.451375 5.7188616 3.125727 2.1329978 -2.723576 -3.2156243 0.56723446 2.5508397 0.8045498 1.4006974 1.0022334 0.0570388 -0.5918432 2.3259957 3.9806998 -0.28389245 0.5022406 3.5511048 1.757745 0.36366168 4.8456717 1.9440879 -1.8120508 -1.3499966 0.30828017 3.2135384 2.0968714 -2.1501162 -3.5271475 0.5903453 0.6162111 2.4372957 0.35725087 -2.5217643 -0.39759046 -4.1460624 -1.6936867 -3.7788231 1.6748788 -3.453087 3.6869798 -0.80670416 -0.35309342 -2.85108 -0.45828077 3.3271217 2.2540777 1.6625051 0.5042408 -1.1820756 -0.78818977 0.35950863 -1.4249574 -2.6281102 0.26050287 -2.127298 -2.4140968 -0.72277915 0.24995607 -4.432679 -0.10262675 5.6468334 2.9022472 1.0517782 1.4517567 -1.3619893 2.6492076 2.1091807 -4.1849694 1.299504 -0.35621274 -2.3606567 -1.7904516 -1.1349146 -0.23457512 -0.46661898 -0.14354046 1.9020406 1.1485367 4.0616465 -0.52109057 -1.2053852 -0.50283754 1.5822421 2.4368956 4.211672 -1.9228609 -1.6172545 -2.0504248 -4.6812 -2.2552052 -3.7038984 0.22684452 -1.5847943 -0.5584271 2.095313 -2.66759 -0.71747607 -1.1740756 2.2107446 -1.1691722 5.3490753 -2.5437717 4.130366 -2.4424305 -3.180722 -6.274834 -1.2646303 -1.9213542 2.7369618 2.8922095	Captopril is a L-proline derivative in which L-proline is substituted on nitrogen with a (2S)-2-methyl-3-sulfanylpropanoyl group. It is used as an anti-hypertensive ACE inhibitor drug. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a pyrrolidinemonocarboxylic acid, a N-acylpyrrolidine, an alkanethiol and a L-proline derivative.
74765134	6.770052 4.0996675 -1.3092484 -1.1845803 -2.1683738 -8.445764 -5.0134935 -0.7153746 3.524 8.354629 8.255926 -5.6569314 -3.5940945 9.99366 3.7276802 0.21643859 10.435323 -3.0302193 -10.40311 8.1660385 -7.975517 -8.115786 -8.121458 -1.2304304 -9.32188 1.0379922 0.6777532 15.005558 -2.033467 -4.2629037 0.836282 3.919521 -1.857864 7.216825 11.15311 -0.52340806 -2.2510176 5.5246873 -4.2496376 -1.5226135 -6.7523155 2.926566 12.228255 2.0942197 -1.3104744 -2.2683342 4.6667776 -2.899845 -3.1726944 7.7081714 4.8583636 -3.494061 6.9413075 -1.2132324 1.9618258 8.611284 -2.351786 8.410403 -2.8359928 -0.62558013 7.550684 -6.787419 -3.1213589 10.467178 -6.180664 -2.5560222 1.8236645 3.9288144 3.843175 -3.7581046 -5.287789 1.2787813 -3.1686234 -0.027705133 4.2378707 -7.1285563 -4.5872912 11.366018 5.0590305 5.501478 -2.5905066 -2.8665736 -1.4340847 8.274477 2.1012192 -7.917788 2.9446714 -3.807633 11.827683 -4.8103995 5.844106 -2.3627784 -5.8889647 3.5663574 -2.198557 3.8501947 0.84136873 -0.97460425 -3.764362 -1.1038998 -1.0301929 -7.9931226 -9.735726 2.4024227 8.063205 4.74786 -9.052408 -9.135833 -5.7018714 8.062169 -11.737634 3.8917584 8.813133 -0.82373154 8.122961 -6.64044 -0.11364318 0.71240973 4.944826 9.451751 4.08446 3.786066 -5.445195 -5.316281 8.50831 -10.26688 10.837245 2.1938357 -5.40808 8.013758 2.3766127 1.3237175 -8.638874 4.6538215 7.323834 2.1991456 9.090916 2.2472067 7.043455 7.774943 -7.2318697 0.8542399 1.5160369 3.1284506 2.9629714 -2.1102524 -7.6945357 8.018366 -4.3902564 0.34369835 -1.509537 -1.728 -1.6382364 -0.018744178 4.961873 -0.6095202 6.34188 3.506096 7.423489 -3.1732213 -8.061531 1.2084963 -8.5940895 -1.0327399 -11.776789 -2.8047972 11.108523 1.3702362 -5.950344 -3.5488076 1.3817084 4.132638 2.5763633 0.9953228 -3.5239646 -0.9525918 1.072174 9.919629 -1.6399719 3.315968 -4.207446 8.91545 -7.2754555 0.73182744 5.5580664 0.8988845 0.4919005 -2.7708163 3.173067 2.6738951 8.458247 7.470666 6.0144715 -4.7929955 2.8117528 1.9229027 7.1972165 0.14989278 1.7717807 3.6866124 3.665165 -0.40553647 7.693924 7.6485257 6.3364367 7.373779 2.1054277 1.2217066 1.3802669 8.395049 -1.2847322 -2.432279 -7.0915575 -5.317447 2.2832649 3.8637028 1.8820815 -6.4565997 -3.1643677 0.10716258 3.824266 -6.188162 -4.466045 1.152347 3.3801644 -9.0068445 -4.665413 2.2496166 1.3083735 7.4744225 -1.5453463 -0.18316151 5.2898855 2.0356395 0.7057162 3.7100022 5.349494 1.9160237 -3.3350053 -7.883357 -6.025339 -2.8576348 -3.5789163 2.8022702 -5.9143567 -0.061457276 0.9837562 3.5519142 -3.150395 -5.8322 1.4996896 1.5939083 -1.433168 3.0004828 -0.83873904 8.449332 4.832533 -6.430001 0.70831823 2.1300101 -6.2376266 2.1117687 -2.9272935 -0.35307455 -5.6253343 -6.8980355 0.98964584 -1.8657392 5.5873637 1.400498 -2.3904924 -2.5159428 -4.5540237 7.0041595 10.094395 -0.49726364 -2.108198 -5.134935 -0.65261626 -7.59841 -8.263567 -5.3863397 1.2769871 2.3189707 1.7336292 -10.149215 -10.066732 -3.236375 11.693171 4.5042934 3.4526727 -4.6957474 13.619713 -0.06388208 -3.1895142 -10.715015 0.48975354 -3.7118144 3.6138036 5.5046425	(3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It is an androstane sulfate and a 3alpha-hydroxy steroid. It is a conjugate acid of a (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-).
53262758	-3.6637943 3.1965213 -2.3425975 -3.846688 2.2428722 -9.43446 -5.424705 2.0242157 -2.3052077 0.98529226 8.795608 -9.284089 2.1334026 13.4087305 8.969829 0.8783826 5.4383287 1.249472 -12.817141 6.2901154 -3.4729016 -6.2981844 2.4638119 -7.5710073 3.3297477 -1.4289169 -1.0499766 9.824615 -3.4088857 -1.842804 -0.46455148 -0.7591468 4.9192214 4.5526795 -0.027539395 5.092189 0.41693273 1.5723553 1.4038429 -2.821347 -1.5626408 2.7118313 0.13343734 -8.087926 2.3837714 -3.7190614 10.715846 -5.47531 2.8462524 8.637638 7.039791 0.14695871 3.5304685 4.3807406 -3.4015298 3.063078 -8.613151 -4.902513 -4.545947 -1.9713583 -4.6286716 -2.8215284 -2.4883869 1.7643826 -0.4053644 -1.7629342 0.45073673 1.4031656 -3.677112 7.4480176 4.676053 -0.80402714 0.23463272 1.7395663 -3.0260828 -5.5415416 -8.082271 12.007266 9.819266 9.023479 2.0266366 -5.3240733 -0.47585776 -1.494911 0.26570177 -1.8036917 -0.70557535 -4.7804556 12.180887 -3.7629316 -2.0323431 -9.2331295 -0.5629276 -0.00051631033 3.6768618 2.5798244 1.4368024 0.6929676 -7.232555 0.5533458 0.1650092 -9.04173 -9.055266 -3.3269372 6.8728714 2.162492 -2.2735927 -5.6630626 2.710967 -1.8636316 -5.6890345 -3.8962936 -3.6108313 -1.367448 9.106157 -5.4839053 2.9783893 -2.379847 1.8725086 7.627772 4.095541 0.5951944 -6.452309 -1.9185852 10.636608 -6.899317 4.5933533 6.6398206 -5.4204226 1.4021893 3.1418386 1.9962975 -9.841943 -1.4587123 10.715052 7.290918 -3.4851742 -5.0480294 4.4028287 7.3653073 -4.2898755 -1.5379918 -2.601056 5.0626817 12.071389 -8.8910885 -2.5137646 -0.40883172 -8.061548 2.4834604 11.960435 -5.283334 -17.628984 4.403933 -5.0458374 4.0521803 6.724635 1.2727164 -1.3573421 -9.736266 -2.8510678 0.26478478 -1.7141863 -3.390438 10.530289 -4.020882 13.90226 5.7032943 -2.4515522 -6.045074 -0.20156492 1.6224828 7.7590194 -2.5617473 2.930935 -2.6145403 4.8517847 0.17509677 -5.7504296 3.8159182 6.913379 -2.5441782 -10.528726 -4.539473 4.98899 -2.9163578 -8.128076 3.7514937 -1.7459725 2.7403371 6.1073756 -1.6953567 1.2726848 -0.47675237 -9.470092 -1.1101241 5.21497 -3.3619547 -1.6169314 -2.4060235 3.360707 -11.352142 3.4050984 2.5564196 -0.35153535 -0.6906658 -1.7293506 -1.8458159 7.538521 2.5262911 -2.3695292 9.166436 0.08487913 -0.42735326 4.8930163 0.86192703 -2.0640361 5.5888457 0.02452293 -5.402343 3.3393474 -10.499922 -6.4104896 -1.8515098 -8.441292 -1.2165517 8.788115 -3.1399763 1.9039809 -6.055858 5.1314135 11.226038 2.6276557 -3.068188 -5.1421304 0.13679713 -4.0132103 0.53646755 0.57340586 -3.8788788 -0.11833721 -6.4180627 -5.302041 -0.1815525 2.1364887 -3.3694549 3.6179514 -1.4559321 -2.348444 2.9410946 0.0636032 7.7672887 4.3261003 0.8402347 -3.7502596 -1.6306431 2.6977763 -7.2993045 0.9658076 -6.607589 -1.0236964 -6.3516335 -7.8598404 5.084077 -8.767419 -0.54599595 -0.540489 1.5943391 0.852147 6.284402 4.4337583 -2.5085902 -0.3276899 12.959464 11.3106575 -3.3614185 6.1908307 6.578987 3.5551853 -0.8882867 -10.668166 -9.386665 -6.6448317 8.463422 6.963075 -6.7298517 5.544484 -0.4135301 8.144138 1.625453 0.4282205 1.6128643 8.142458 -2.178553 2.3927853 -5.266817 3.6315172 -2.74577 2.9860168 5.320383	3-hydroxy-6'-O-desmethylterphenyllin is a para-terphenyl that is 6'-O-desmethylterphenyllin substituted by a hydroxy group at position 3. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a Penicillium metabolite. It is a para-terphenyl, a member of benzenediols and a member of guaiacols. It derives from a terphenyllin.
42626458	5.909538 6.2546344 -3.5141273 -4.103874 -6.1957955 -5.727981 -6.025435 -0.5214982 -0.8298572 9.805758 8.188822 -8.059307 -0.29319626 13.173829 2.917812 0.35571128 10.711191 -2.6489177 -10.834584 4.444057 -6.7717113 -8.972363 -9.463414 -3.55898 -10.525842 2.031266 2.061635 20.359724 -0.5886035 -6.017543 1.560124 2.0356185 -1.9950505 6.4771676 14.847747 2.4158506 -1.1245209 3.9221914 -4.9096313 0.14280102 -3.9723997 -0.20598808 11.192739 -2.416058 -3.5075312 -2.3720837 4.2240186 -1.4011387 -1.5866193 6.6188426 6.9846277 -4.1793075 6.0324006 0.99380004 2.8101466 5.622165 0.23410901 5.6787553 -0.84872544 -2.273103 5.6356196 -8.37474 -2.5639615 11.986181 -4.2659254 -0.2896701 3.8336349 2.872145 4.356328 -5.6811867 -2.449801 3.575981 -7.7997136 -1.189373 4.4792023 -4.697536 -4.138865 12.63098 5.72639 2.974408 -5.3430715 -2.2170548 -1.560896 8.935058 4.5766115 -7.313679 4.161701 -6.4044223 14.722378 -5.91634 3.5740173 -2.078179 -0.7443304 1.3512697 -2.8481934 5.478793 -0.75583565 1.4358246 -3.2769763 -2.7342951 2.9324186 -9.942758 -9.490901 -0.5060267 4.0733647 5.642321 -8.550785 -6.0736322 -3.3879423 8.12583 -9.566903 2.533547 0.3048787 -1.334822 5.67612 -7.277424 -2.809465 1.5469167 7.4068527 10.895817 4.900073 4.327853 -0.5485319 -1.3429248 7.382058 -14.806476 11.513955 6.8762937 -6.355069 8.658641 5.715136 1.260064 -13.2199 2.7530072 9.915985 2.1020653 4.7487817 4.8285155 13.126403 9.461348 -8.159998 0.7074677 0.19539449 7.8600645 1.1849531 -9.712097 -7.0071254 6.3033724 -7.3946295 -0.32853645 -5.895665 -2.8982353 -10.583196 5.183693 6.295082 -3.9292655 6.09924 6.353586 9.941864 -5.2231174 -9.259564 3.9652362 -6.2385836 -6.875941 -10.824651 -2.0931582 7.101426 4.0970163 -4.8760467 -2.1265483 -0.87223375 7.6818447 0.60236144 2.5630033 -4.799083 -4.1549344 1.8723733 10.410448 -4.298905 0.325763 -1.8838338 5.871896 -8.871587 -0.5129168 6.6774554 1.0399419 -2.8286362 -0.49284923 2.7271438 3.6262116 7.360586 9.43054 7.6011195 -7.975547 2.649815 3.3066442 9.06928 0.3199729 3.6657662 5.418899 4.3581967 1.4106925 7.4207063 7.8447585 4.471935 5.270134 4.1583633 -2.728032 1.9021854 4.997576 -0.75241166 -0.94327056 -4.89045 -8.059092 2.9936388 1.9714755 3.3831465 -4.942963 0.19823395 0.9393976 5.2332196 -2.907311 -5.5846767 2.1577225 -1.4972682 -5.2715254 -4.6276865 1.1681693 -1.3267902 6.403122 0.1504632 -1.5824244 4.65876 -2.634646 4.2589307 2.4860783 4.1173396 -1.13311 -1.7062612 -10.80768 -7.6260357 -0.7110112 -3.5997784 1.3730898 -5.5406446 1.8493307 -1.4439852 5.442049 -4.104934 -2.3683872 3.6674004 1.5876448 -0.9024981 3.7162335 0.17490427 5.901429 6.4917555 -4.6047616 0.119233385 1.9888109 -7.5102506 -0.4793545 -6.046011 0.2039773 -6.0006013 -1.098073 4.170987 -0.357071 7.362661 -0.03030923 -3.0108442 -3.4970622 -3.8533204 8.497925 7.1193604 -0.19359706 -1.1682293 -0.28944945 -0.37917632 -7.7984304 -14.0345 -0.25825274 -1.6763994 0.78855944 2.514123 -8.216774 -11.448895 -2.274831 12.371212 5.946228 4.176303 -0.580246 13.222886 0.8193566 -4.5978484 -13.479869 1.1265218 -2.179321 1.2370197 5.862928	4-formylzymosterol is a 3beta-sterol that is zymosterol which carries a formyl group at position 4. It has a role as a Saccharomyces cerevisiae metabolite. It is an aldehyde and a 3beta-sterol. It derives from a zymosterol.
17277	0.34755534 2.0353 0.0580365 -2.795723 -1.2479899 -3.7454472 -3.1825733 1.9141446 -1.8249981 3.2778327 5.295126 -4.217497 3.0121357 4.317829 2.2545376 -0.39958423 5.1523285 0.78484887 -7.9533396 2.2875712 -2.4969182 -2.8156369 1.2654519 -5.6266727 -1.2269223 -1.4853475 0.07188766 6.816783 -3.6608117 -2.2112346 -0.2638115 -1.0118442 1.8922986 4.4875836 1.1594516 2.8008974 1.72709 2.3922935 0.9151416 0.75407606 -2.1009145 1.2707947 0.43749362 -4.771802 -1.3633324 -1.7770693 4.990744 -1.8530936 0.22309269 4.703453 4.2969213 1.0125376 1.9671369 2.1910765 0.23493057 2.1327474 -2.3728206 -2.8079371 -1.5995526 -1.5487381 -1.5141623 -3.910575 0.19394925 4.4469337 0.3599194 -0.3286496 1.4431175 0.008238882 0.4481669 4.0669055 0.9692637 0.7973553 -3.1708288 2.5635877 -1.7084721 -1.6400337 -3.5364213 4.5331593 4.185742 3.5930798 -0.31259122 -1.1588088 0.3189798 1.3275661 1.1034569 -1.657575 1.5184623 0.6679123 7.3386765 -1.9103028 -1.225062 -2.827096 0.05474125 1.7795383 1.1387709 1.6364087 2.5418267 0.8793444 -1.4976242 1.1077095 2.110372 -2.0343177 -3.0702784 -1.2403225 0.35907984 0.44915062 -0.25714332 -0.9978182 1.2094144 2.5696683 -2.7979927 -2.759957 -4.492933 -1.2994795 2.8252423 -1.2536265 1.1181902 -0.10951793 1.3179541 3.1714218 1.6423141 -0.4676949 -3.3339689 -2.0045629 3.0867834 -4.9496737 3.5237951 5.0331798 -0.15693286 3.746798 3.3158085 -0.73727745 -5.57145 1.5277601 4.959965 3.748675 -1.5995691 0.5396072 5.033114 2.3668482 -3.6921191 -0.95466125 -1.0183662 2.6134338 7.392851 -8.507449 -2.2753787 2.6127512 -5.2648964 2.7261205 4.210918 -2.771146 -7.4940743 2.752138 -2.679528 3.2393913 3.312861 3.2199254 2.0077155 -3.2975175 -3.2669272 0.14135143 -2.3913288 -3.0503907 2.824935 -1.7161309 9.26517 4.933669 -3.0385737 -2.5347037 1.0515112 3.444766 3.7080483 0.16739273 1.53172 -2.500178 5.7393236 2.6777112 -4.863353 0.116989076 4.3138237 -2.3236275 -5.1273923 -1.145705 3.0642977 -0.46191376 -3.6655838 2.2254856 -0.54902345 1.6081891 3.5588193 1.2073004 1.1441493 -1.1739783 -1.4127913 1.2124143 2.5881815 -1.5529896 0.12028665 -0.14702722 -1.6801447 -5.2625885 1.7915729 2.1429038 -1.9828696 -1.0619222 -0.40091348 -0.62090224 3.334112 2.2599828 -0.25905168 3.236821 1.0819298 -0.867043 2.3149173 2.199454 -3.324857 2.7603729 2.8567724 -0.26426786 2.0536752 -3.7957542 -4.1068387 0.557237 -7.88135 -0.7466392 2.2490718 -0.02792675 -0.062672205 -2.295137 3.770078 6.459929 0.36272022 -2.457049 -1.618567 2.4728224 1.1746513 0.29437155 -0.12266578 -2.0531793 1.519293 -0.6241978 -0.1346516 -0.24652666 0.8120967 -1.550117 1.5458989 -0.41001394 -2.3663025 1.7635303 1.9588892 5.457963 2.2266486 0.37068492 -3.0864267 -0.45288548 1.0802739 -4.456068 0.82332975 -2.1801398 0.25332928 -1.7115259 -4.1862316 -1.3332016 -2.2236767 -0.8382524 0.8092181 1.0672287 2.037579 2.2103472 1.1997627 -1.9451047 1.0000323 5.7806106 6.333607 -2.8996134 0.0632105 2.6406538 0.9904288 -0.1758191 -6.3308463 -4.269403 -5.364067 2.8509436 4.6314063 -2.2053485 2.608339 -1.4729093 4.1882515 1.8955903 3.862933 0.9417332 5.520764 -1.9153568 1.3606355 -4.9969044 1.8105246 1.4252764 1.620702 2.3769507	Alpha-methyl-L-dopa ethyl ester is the ethyl ester of alpha-methyl-L-dopa. It has a role as an alpha-adrenergic agonist and an antihypertensive agent. It is a member of amphetamines and an ethyl ester. It derives from an alpha-methyl-L-dopa.
132274111	1.5480082 5.6042047 -2.563051 -1.5047734 -4.6470294 -4.612012 -4.9047937 -0.40469605 2.5097537 7.337617 5.389434 -5.5284686 -2.5279646 13.701496 3.399586 0.7962156 12.913401 -2.9546962 -12.102772 4.8823767 -4.048238 -11.723339 -5.4749303 -0.94152266 -7.7361746 1.9733195 -0.32884267 11.227058 0.57431424 -5.2418475 0.5931765 0.92302626 -0.65060127 6.3969507 10.1867895 0.44751567 -1.4748943 4.885257 -4.9723806 -1.127161 -5.211856 2.138381 8.46661 -3.6515408 -2.3032384 -4.10033 0.8656728 -0.4997797 -0.5608845 6.240832 6.0094113 -5.193098 7.037034 0.32435396 4.3151236 6.810834 -2.0713944 5.4543204 -2.2265787 -0.22571966 5.3861136 -4.337242 -3.6262157 10.546003 -2.9096844 -2.6702013 3.2030764 6.472044 2.4826164 -6.2887607 -3.7782285 3.3581016 -8.3287525 0.45397264 3.106799 -4.3992767 -5.346009 9.427516 4.3330827 5.274413 -2.704129 -1.6143091 0.67765594 6.520109 1.7384465 -4.4280095 3.901871 -4.2265043 8.879602 -3.92651 0.80350375 -0.12032086 -0.26150998 1.1771857 -2.9079478 3.3356597 1.9984986 3.5736299 -3.002735 -3.7078533 2.7002866 -8.581872 -7.9667325 0.19509393 7.040824 4.9786143 -3.724797 -6.98883 -2.8521316 6.203812 -8.063388 1.9174603 2.4038334 -2.3347392 5.189483 -6.3542004 -0.86726105 -1.0897549 6.08693 6.0766754 3.6769755 1.7870493 -4.126309 -2.774222 7.4620633 -11.387757 8.787633 1.5594661 -5.632064 6.7870307 2.2062144 0.1738869 -7.78579 2.326797 10.619532 3.8889532 4.5629077 1.6289967 7.7190423 8.493181 -5.1270866 0.074107036 -0.4781477 2.9534218 3.860947 -3.1186569 -5.8102865 4.947552 -7.5119777 -0.26367128 -1.2764548 -2.1955836 -9.699733 3.1891906 3.2936482 -2.3538897 5.7584944 4.53576 7.4742246 -6.0599713 -5.205028 3.917413 -3.6010551 -2.7011974 -7.1799035 0.885778 9.343004 3.292678 -6.5039 -3.7268078 1.3219869 5.8776326 1.2932688 0.9128498 -2.045989 -4.16666 0.6808225 5.3452873 -0.18338978 4.361346 -2.560688 3.5851731 -6.8640265 -1.6237838 4.20214 -3.2848804 -6.867024 0.41743967 3.6967325 1.5264328 7.849049 4.2312694 3.0043652 -3.5785503 4.074086 1.4243829 6.015347 -0.94510233 1.6272213 3.530622 2.172655 -0.49544877 4.0090647 6.7460055 1.7047975 2.7790246 3.1701295 -2.0900078 3.493375 4.3588467 1.4358102 3.266121 -3.0402164 -5.9378 1.7125489 2.2023675 0.5274745 -1.3366234 0.07069558 -0.79880816 2.612945 -5.711634 -2.9343162 1.7403663 -1.4296094 -6.481123 -2.7082038 0.6643254 1.4230918 1.7019835 0.60786104 1.6268177 4.8433867 -3.5416899 0.32739612 1.3670098 5.0550475 -1.0583184 -2.2799366 -7.3707914 -5.2398186 0.11792821 -3.7816057 1.4996079 -3.5572252 -1.8233777 0.02923316 2.6348617 -1.8763304 -5.314706 2.846541 1.4073031 -4.744766 3.0058122 2.0920682 6.664647 6.095971 -3.8459573 -0.5970136 1.030773 -6.5456495 0.6348494 -5.891519 -0.39376384 -5.117308 -2.2767558 3.6663892 -0.95708865 3.3578577 -0.95290494 -1.1252862 -2.0324411 -1.6232455 5.348251 5.790075 -0.0019184649 -0.49135205 2.568479 0.6494771 -5.211289 -9.605281 -3.7165534 0.22066027 2.6874235 -0.35269764 -5.5439215 -9.465775 -1.8980231 7.9185367 3.2519848 0.41941938 -2.7802503 13.179413 3.1913886 -2.885199 -8.979902 3.9883964 -2.2353497 0.7389523 5.900853	(+)-phytocassane C is a phytocassane that is ent-podocarp-12-ene-11-one carrying two alpha-hydroxy substituents at positions 1 and 3 as well as vinyl and beta-methyl substituents at positions 13 and 14, respectively. It is a diol and a phytocassane.
154342	-0.038797457 2.7213993 -1.1021036 -2.420802 -0.71073353 -3.41104 -2.3901508 2.6917686 -1.3568807 1.5019214 2.6686702 -2.6407797 0.87038356 2.5753748 1.1057968 -1.607455 0.7046242 0.07183047 -3.061598 1.6167682 -2.4037027 -1.8711133 -0.24614432 -3.5044186 0.97592735 -0.4285916 -0.006788589 3.3389366 -1.5911543 -3.2631626 -0.9156962 -1.9174306 1.3991047 2.0757596 -0.12240258 2.7731209 1.4361141 1.1008369 -0.033853598 1.7266892 -1.5650568 1.9831978 1.8684002 -2.3027256 -0.8060843 -0.85994935 3.64353 -1.7764307 -1.2955999 1.463841 4.255556 -0.44861716 1.7980233 2.209478 0.2425381 -0.96234834 -1.2641097 -3.4861097 -2.105253 0.8989409 0.31976867 -0.28823197 -1.0348496 -0.28813678 -1.2977023 1.6230118 -0.11729874 0.16791122 -0.62342125 0.8835838 0.9253695 1.0522188 -1.1503315 -0.64239794 -2.0877566 -0.90518045 -2.678588 0.80185694 2.6413305 2.8945603 0.97397166 -2.4967594 0.72817594 -0.8752786 -0.8341893 -0.8072339 0.03551969 -0.0028910786 1.7533714 -0.2591575 -1.6200472 -1.9048566 -0.38860372 1.377891 0.14101534 0.961279 1.3913095 -0.034462094 -3.7461097 -0.5630248 -1.2223347 -2.8350897 -2.3659732 -1.0144688 1.0464197 -0.056594476 -0.4566669 -3.3197656 0.66437685 0.7025769 -0.78186494 -1.5954568 -2.0664504 -1.5013859 3.1946146 -1.2671336 3.441103 0.22634988 0.23516934 2.0820336 0.6939832 -1.461907 -1.5514109 -1.3690292 2.8013794 -2.2715144 2.5430388 2.2968202 0.7710555 0.67126524 2.892632 1.4084553 -4.071592 0.958649 1.8174826 1.7997283 -0.7250552 -1.6936278 1.7757566 2.5049555 -0.65966326 -0.57483345 -1.1672702 1.1650412 4.4322867 -3.2461839 -0.12904695 1.2416285 -2.2055619 0.98759127 2.8837826 -2.2907755 -5.1832952 0.15337698 0.28220445 -0.76588255 1.5946472 -0.2695728 0.3417322 -3.0158155 -1.0677611 -0.3203884 -1.2555478 -1.4090548 2.3146892 -2.4727535 4.1905937 2.1137168 -2.7237692 -0.80755055 0.37241584 -0.7695026 2.6002698 0.6353032 1.0324764 -1.7599814 1.8603293 1.3561409 -0.9412672 -0.55694574 4.36141 0.49451435 -2.6002362 -0.31575364 0.29213378 -0.57397383 -4.0215125 1.6249505 -0.7961686 0.8746497 4.0227585 -0.34921822 -0.615117 -0.43566057 -3.319776 -1.4274642 1.4088926 -0.050079457 -0.5622436 -1.0018764 -1.429512 -4.293659 0.15522641 2.45867 -0.169815 0.87327665 1.6704613 -0.9235505 3.733278 2.5160031 -0.98406285 2.8407924 0.8785939 0.78718483 2.2920296 0.5047643 -2.0285282 0.8803768 0.5232097 -1.4962444 1.4092202 -3.1497626 -4.415089 -0.7563675 -3.658552 0.18427612 3.3853366 -0.77156293 0.052306272 -1.6706333 1.2648205 5.105222 0.041890565 -1.8796765 -0.39099082 0.07407391 -0.87378985 -0.48767182 0.79673797 -0.1789262 0.7333588 -1.424271 -1.6646858 0.17513117 -0.87393737 -2.3888698 2.5560782 1.5972762 -2.4102335 0.82946706 1.3152249 3.1673596 1.4884633 -0.63146544 -2.2585478 0.43174472 1.6433227 -0.98948586 0.53628695 -3.5240595 -0.17054391 -0.8078021 -2.2686498 1.1728334 -3.3472369 0.068908215 -1.3971316 0.68134105 0.43061012 1.6430929 0.86781824 -0.18697824 1.5456636 4.2507424 3.8551092 -3.0935829 2.5185745 2.6720958 -0.2529685 0.32755145 -3.3119328 -2.9400826 -1.8408649 2.6747525 1.2599647 -1.7835705 2.0494652 -0.2370717 1.6378009 -0.37230176 2.4097514 1.2124941 2.969454 -1.7485801 0.18156242 -2.7321446 0.5793538 0.5168588 0.9496566 2.6876783	P-toluate is a toluate that is the conjugate base of p-toluic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a p-toluic acid.
44263854	-2.0157783 6.8222475 -1.6281259 -4.5585823 3.0308878 -4.954683 -11.239826 1.6066954 -2.5450075 4.0119996 8.748851 -8.732746 -0.12310025 10.598086 6.7397594 -3.1034334 3.269683 2.0946257 -15.325969 6.503902 -5.8217106 -1.0236466 -3.0175002 -8.829023 -4.376549 1.8469049 -2.9889088 12.650067 -3.4590652 -6.92009 1.8866428 -0.82985806 2.967804 6.7713084 3.6329954 3.4800134 0.9279229 10.433927 0.14656214 -4.3201065 -4.4528446 2.192626 -1.211037 -6.6131854 -1.1892464 -6.073302 8.692036 -6.211875 0.46471786 6.0238447 9.198303 -2.5116844 6.3899364 3.6210713 -0.29993534 -1.9344479 -2.2432108 -3.5907106 -6.1623764 -4.459277 -2.625501 -2.369486 -1.7365843 6.2290564 0.8643299 -0.85201705 0.4820097 -3.8029883 0.13544735 5.4113092 0.4658922 1.7055831 -3.681366 2.320176 -5.2866654 2.7426775 -7.3015685 10.824207 6.997878 9.843402 0.48759404 -3.820868 0.6874291 3.1013827 -2.6863012 -1.8362641 0.24596259 -1.579145 15.430992 -3.482421 -4.9341564 -7.949188 0.8254833 -1.0078111 2.3388507 2.3789067 2.7076664 -3.3909605 -2.581165 3.2479634 0.25281748 -3.580548 -5.7245383 -2.7914078 -0.11113247 2.000277 3.4759407 -8.478815 1.4151142 9.394719 -6.6732635 -2.0700579 -8.285751 -1.8564593 9.967404 -2.710707 2.6788814 3.1009257 2.139926 8.702849 7.719171 -3.22183 -9.228194 0.17349753 11.147793 -12.972582 13.891342 6.9591794 -2.0336208 4.5856237 7.7319336 -3.7580576 -8.941989 5.7925353 10.141068 5.6000333 -1.8771746 -4.759318 5.913855 7.007457 -5.033269 -0.079852074 0.107810125 3.9109294 10.202914 -11.155642 -4.36588 6.422356 -9.716937 2.7339678 9.764248 -2.4245014 -11.403226 2.0207217 -3.2857804 2.6031082 5.7556844 4.123018 6.2789636 -7.5367584 -3.8283238 -1.9862392 -8.473144 -3.25757 10.126834 -6.227024 11.271315 7.229336 -4.091124 -0.26986092 3.1930342 -0.8051432 8.510943 -5.591168 5.8094783 -4.950417 5.975681 -0.10950878 -7.2968316 -2.9742513 4.8962216 1.1637026 -2.838164 -4.6466017 7.2048144 1.2631483 -7.2555656 5.8579516 -0.93624926 2.146871 10.422655 -0.81075823 -2.9247093 -2.191418 -4.4481688 -4.064731 -0.5372442 -0.73297685 2.1466122 -2.3039787 1.7925576 -6.2400765 3.794104 4.5125017 0.5496283 1.037327 -3.551435 -1.6185791 5.145769 4.6267614 -5.774969 7.2099614 3.9205143 1.0766838 6.8534727 5.5309043 -2.4425895 8.362863 -0.066590324 0.13392644 6.437707 -12.016521 -9.309758 -4.0349917 -11.554755 -0.88623464 8.319405 -5.264055 2.1109784 -2.8604271 -0.51950276 12.831669 0.48149353 -6.1027737 -1.5999993 3.1188295 1.9683928 2.3357623 -0.3356991 -0.87876964 5.412839 -6.030482 -1.3857795 -2.4365213 0.7515957 -1.1105008 6.057001 -1.2646494 -4.631081 2.405275 1.2697268 5.4274654 13.173913 0.05342868 -6.632844 -0.3033057 2.6875684 -9.140675 0.5051195 -9.329308 -1.2297828 -3.7336793 -5.4237022 3.430056 -1.8650024 -1.1551279 -4.818188 1.174411 0.056751624 2.979476 1.1818326 -3.2297876 4.5421233 8.220036 18.080732 -4.0023236 2.9324312 2.4336414 2.5249343 -0.73071235 -6.837367 -10.287534 -8.180436 5.568505 8.438284 -2.9654975 5.333892 -3.0446534 5.398417 -2.8231754 3.6824858 3.965857 10.206686 -6.1291456 6.4460945 -5.815875 -1.7874544 2.9467475 1.8985575 5.674339	Erlotinib hydrochloride is the hydrochloride salt of erlotinib. It has a role as a protein kinase inhibitor and an antineoplastic agent. It is a hydrochloride and a terminal acetylenic compound. It contains an erlotinib.
129320471	0.54366446 5.6378264 -2.3910518 -3.4883583 -1.2269862 -6.1573925 -1.9664098 4.6010466 1.4096323 2.4580038 3.0973732 -7.4821014 -0.5781296 4.843759 -1.2312527 -3.0794735 2.831003 0.82390845 -9.035629 3.5192878 -3.6928096 -6.2063084 -7.0472703 -5.1446853 -4.4842052 0.41135973 0.21289983 8.342784 -2.5191562 -3.878063 1.0658901 -3.052885 0.41102663 4.6320596 5.9487247 4.2384896 -0.37248844 5.2361975 -2.2166202 1.1913193 -2.7105289 -0.44162318 -0.067849815 -3.791353 -6.98209 -1.9496768 2.984867 -1.1177273 -1.0177706 2.7597718 7.0712957 -0.31703454 3.5975142 4.9713364 2.6933482 -2.037759 0.0046579987 -2.6396942 -2.1371558 -3.6848588 -0.5930859 -6.989677 1.3074074 8.490876 -0.5358876 2.4187803 3.2369876 2.212369 2.1348321 2.196831 0.41650623 2.3652468 -5.52854 1.3596423 -1.0648791 -0.97203887 -5.574651 6.7866726 3.5205054 5.0623517 -2.8480277 -2.018126 0.2991156 3.5384586 -0.022161268 -2.1707182 4.4478817 0.8874568 9.904017 -4.340053 -3.112514 0.9257588 2.0155277 -0.98020905 -4.093163 1.9991416 3.8188493 0.0012148507 0.93679774 1.7644142 3.9185534 -0.2159928 -6.6742334 -2.6476731 -1.0290974 0.23803604 0.027803183 -0.76965815 1.0685556 5.041865 -3.6174514 -1.5068485 -5.040357 -0.51093733 3.6319058 -0.96021044 -0.38387883 0.40091228 3.3876944 6.079821 4.693902 1.7570305 -6.9493723 0.91161096 1.6968498 -7.7268486 8.239843 6.7927732 -0.34942076 4.26722 7.7380586 -0.27423698 -6.240232 4.061998 8.679023 0.1509084 4.181345 2.3044567 10.110056 3.9073997 -2.2430308 -0.39282942 -2.091282 4.058469 6.039254 -8.824572 -2.4365153 6.52395 -6.787782 0.08335138 3.266881 -1.2663552 -10.250234 1.5788046 -0.96209764 0.32695472 6.519424 6.1015673 5.8763237 -3.512041 -5.98001 2.4523802 -4.9345655 -4.909519 1.7303233 -3.5314507 9.006007 3.3233552 -4.947123 -0.61414653 1.3863474 5.146814 4.2288036 0.037131857 -3.6314807 -3.02739 7.172586 4.610569 -3.3193693 -3.0898144 0.77935 -0.084772736 -4.6764946 -1.2526016 3.9916685 1.3428886 -0.87095857 3.0529592 2.2463033 3.1732821 4.1017246 6.5172834 1.1803746 -2.2311656 -1.6399064 0.06270802 3.699594 1.7855351 -0.26939029 0.4490628 -5.3065295 -3.3939605 2.850023 6.0603824 1.5622138 0.15068749 1.9357259 -0.33262342 3.9162922 3.6747026 1.4405608 -0.16196477 0.48073176 -3.0335574 -0.057057977 1.0822536 -2.718681 1.5911518 4.158486 0.30615726 -1.757474 -1.4276695 -3.6764069 2.819433 -7.6195517 -1.8900789 0.2121889 0.4786415 -2.854285 0.07313934 2.065064 3.2699742 -2.0685685 -2.073153 1.1062716 0.08087012 4.46603 -1.4487988 -1.3815637 -1.0053276 -2.3973577 -1.4112401 -2.1013544 -0.6289121 3.8534548 -2.4456344 1.057904 -0.13224302 -1.7881129 -1.1688236 4.8109093 1.4227862 -0.189932 1.2256862 -1.2190341 0.1838357 3.0253382 -4.5732245 -1.1088254 -1.4800469 0.30435717 -4.9569044 -1.1064303 0.22197561 1.5814033 0.45237824 1.2756331 -0.4654383 1.8577666 -1.6042277 -0.45221147 -0.99892366 2.616971 1.5202446 6.068374 3.0524454 -0.64765704 -2.4355607 -0.78922457 -2.2430663 -5.3002577 -1.4853473 -3.7605565 1.6346164 4.644666 -2.6006882 -0.38970712 -0.5559763 4.361671 -0.033187166 4.068102 0.5716584 4.8011866 -2.3658795 1.3347796 -6.698811 0.8952983 0.624153 1.2143041 6.270181	[4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate is a butenolide that is (5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate carrying an additional 6-methylheptanoyl substituent at position 4. It has a role as a bacterial metabolite. It is an enone, a butenolide and a monoalkyl phosphate. It is a conjugate acid of a [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate(2-).
71464486	3.4560578 7.0756335 2.4365396 -7.6124887 0.74533606 -8.026056 -6.4931602 1.8778573 -11.01713 7.6617765 14.52787 -8.794576 5.029494 3.2945836 1.1973475 -5.2176986 2.7882912 6.147622 -15.93639 2.6576593 -2.409972 -4.758131 1.2348526 -10.531181 -6.243599 7.3048763 1.363593 15.363398 -5.5928926 -10.092886 -0.6919431 -9.145281 -5.014777 4.913378 14.249515 9.533159 -1.9504998 14.960497 0.73802334 9.6629095 -0.38597977 -10.846725 -3.5328126 -2.4397993 -13.001699 3.7464862 1.4218247 0.9978689 -2.5161653 4.336994 11.226065 5.049192 10.468434 4.918646 6.180811 -7.6908627 0.6095712 0.24779025 -0.89968824 -5.843933 0.79877657 -12.274702 0.8637496 14.12714 2.6334767 3.2535768 2.9179747 -0.76093465 6.865046 -11.468084 3.5486457 0.02690924 -7.295212 3.7104597 -1.8144906 4.384915 -6.4447417 8.544963 4.7555914 5.5710006 -5.5337834 0.37260336 1.0785832 12.048255 3.2121885 -1.7639297 0.43702736 1.9278508 12.516127 -7.923293 0.18779539 4.270081 9.790286 -2.7884538 -3.8493679 0.62828827 1.9177388 1.4014512 3.309722 4.77537 5.450119 1.3469573 -5.1528144 -2.0555906 -13.063724 5.664742 -1.0941399 -2.6646898 6.3637156 11.325145 -7.950798 0.9189403 -15.166042 -4.8445363 0.9568271 6.434504 -6.3223577 8.838852 7.551526 9.676956 17.44141 -0.8570561 2.1499276 0.45356554 8.536412 -25.849794 13.546754 19.163788 -4.430238 12.786069 13.007551 -9.8642235 -6.463415 3.5805204 9.090949 -2.7008286 4.036127 0.16011794 16.72635 4.646448 -5.913383 1.1695913 2.731908 5.4480243 13.173537 -18.542992 -2.4345243 12.043798 -9.689108 -0.81364095 0.33526796 -1.9223633 -15.724669 2.5619342 -3.918083 3.9026935 1.3514024 10.78107 19.109938 -3.6856127 -13.404196 9.222022 -2.774752 -8.883287 10.993666 -1.476382 3.0781827 14.128544 -4.0399065 8.90629 3.8389406 11.384836 -0.27312618 7.1150947 0.2169688 2.5664656 18.033478 4.3549094 -10.335125 -10.08087 3.044587 3.307229 -6.300621 -3.2591977 9.492727 3.0353572 -9.119228 1.2922266 4.941834 9.521453 6.8643794 17.025097 0.97526324 -3.2561197 1.8614546 4.4434576 6.44254 7.453641 6.808186 2.7657106 -3.553135 0.9766231 3.1819592 -0.085071184 5.5443883 -4.6882987 2.2762408 -4.3480086 4.940042 -0.1584229 -6.0904865 2.1485002 6.5957522 -10.209784 2.5463889 -2.7785523 -0.84672683 -5.994346 9.431467 -4.492537 -4.220867 12.413575 -7.9835215 4.419391 -20.306923 3.7895064 -9.143486 -1.0348794 -5.406778 5.897426 8.871999 4.180781 -3.4782054 -8.88056 6.2850766 1.5168672 14.079755 -3.6289835 -10.04362 -5.1637526 -2.5892022 0.14066795 3.1019213 -3.3149865 1.28996 3.9771602 -2.4147835 1.8009099 -5.1909585 12.35003 9.458469 4.400841 -1.5888662 1.9672064 4.141808 -4.9093704 12.022843 -3.5757766 -8.841058 -7.2210364 7.2006574 -7.4172697 -3.1055794 -6.249994 6.49894 3.865492 6.209291 -6.080377 10.981811 -3.0987186 -7.4934244 -2.3017619 3.5604436 6.44196 0.5801608 13.747498 -0.8060398 0.08217454 7.3846054 -8.372441 -8.281626 5.1180015 -4.916273 2.0447779 8.776495 9.473039 4.584098 -7.02656 6.7125616 5.883247 10.147418 4.566216 7.1908092 -3.637536 5.747893 -6.6083784 1.1684619 4.301072 3.0846722 4.1068287	O-arachidonoylcarnitine is an O-acylcarnitine having arachidonoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
9873	-4.582726 4.578188 -5.5364137 6.8471084 3.098551 -0.60151756 -15.533733 -8.248382 -5.1578956 12.598199 12.5259075 0.96603376 -9.252911 18.344408 -12.557521 7.0843945 21.781622 -12.434683 -17.953936 10.644655 -29.487585 1.7551012 11.935821 -7.0232105 -16.63801 -2.4267435 5.893241 5.919484 15.197565 3.6166391 -13.086829 13.461178 9.477415 15.898655 -4.3674994 0.6049514 30.427229 0.12514327 -6.993101 -3.4186482 -8.81408 -7.651777 -2.6008263 -5.713969 -16.592323 -6.8864517 9.169753 -9.967152 2.86284 -6.720097 8.929152 19.16371 12.583459 -7.0512323 -0.9524369 16.876879 7.896038 -12.859613 -6.456678 -9.665183 18.514025 0.7305908 5.553455 -1.3983264 3.0336783 1.8537425 11.410355 1.9605106 13.397949 3.6647017 -9.656308 11.743326 0.3758961 4.011068 -7.4182067 -9.477169 7.184502 0.58056676 20.189837 -14.095556 19.612673 -1.7726101 -3.6749089 -2.1436195 12.353101 -12.676816 7.8078856 6.2448864 18.74082 5.9962797 -19.55406 -25.80527 9.389975 -0.62261015 -5.0786657 4.637939 15.11463 -3.2591026 -3.7654176 12.975976 14.384041 0.7729485 11.577404 -3.1506693 -13.544404 14.948891 -2.0065997 20.732306 4.28011 12.012879 -14.830879 1.4780105 5.4528704 -6.629341 -16.600954 -8.42855 -23.325523 0.9629619 2.455011 -2.6687393 14.889908 -14.904797 -12.461711 -8.311107 -8.076552 -9.066723 16.987675 15.339145 0.5566152 16.648085 7.521938 -13.783682 -23.716572 13.793922 12.736643 12.952572 2.838373 -8.352229 0.7520509 -1.7888638 -1.1870044 10.416016 14.738759 23.75842 15.827536 -28.400536 -11.985857 13.962847 -10.979375 5.731046 -7.1195717 -19.579374 1.6101227 19.21353 -4.868289 -8.2522545 9.115104 16.84943 -0.4842808 0.44429928 6.8793097 -1.7278934 -4.1661196 1.9645826 -18.328714 -4.6591597 18.6328 -7.2933354 -5.9589033 -7.0012565 -6.6199756 1.2209222 20.870245 0.76956344 23.585983 -20.743593 22.788712 1.1513481 -1.9481575 11.528845 21.370993 8.354102 0.94372255 -7.712684 19.554384 3.876138 -18.613111 2.6504242 15.994253 9.531131 27.917908 11.38766 2.918166 -25.23105 3.9145026 -1.1100922 7.6380177 -6.1514373 -9.413956 18.172642 6.808983 10.085604 2.8933103 2.7568831 -3.1314342 4.823789 -13.836693 -11.613772 9.371852 4.898607 -7.8499227 7.80772 0.6834226 12.7416935 17.797215 10.5437765 -10.169443 10.094874 -19.768696 -1.120458 12.802185 -9.716665 -8.689537 -16.85889 -9.366565 -9.487829 -3.441235 4.09381 9.072954 0.69537747 14.279738 30.749378 7.2780313 -4.828881 2.210544 11.827114 -7.9132934 12.324445 4.5669456 -7.9130163 3.544448 4.2442303 -3.3036196 22.369604 1.1742302 2.1145244 13.853807 10.042977 -19.084087 -3.4557338 3.8625424 20.634642 22.721725 1.0589187 -20.695349 6.6148663 4.2617517 -15.235301 3.49941 -2.35102 -7.585187 9.16238 -3.8434763 -1.5862561 -7.620765 -12.850251 7.0922666 -3.9619107 4.6423354 -2.0543509 6.9757075 0.47490638 15.693849 3.392832 32.055 -7.6415014 -0.4970526 0.26873645 -5.809795 -8.811461 -20.53732 7.026579 -25.324652 6.554174 7.6396537 -0.45361346 -14.509723 -22.531725 -6.7057915 12.974983 14.460051 10.767734 14.037965 -5.760493 7.7245 -20.95837 -0.84440005 29.066439 9.520122 5.874286	Perflubron is a haloalkane that is perfluorooctane in which a fluorine attached to one of the terminal carbons has been replaced by a bromine. It has a role as a radioopaque medium and a blood substitute. It is a perfluorinated compound, an organobromine compound and a haloalkane. It derives from a hydride of an octane.
25243954	6.4359922 6.96218 -0.36636153 -2.4767296 -6.3070364 -6.4563384 -1.6059937 -2.2003703 2.397407 6.976992 5.9510684 -4.727063 -3.0542285 7.09509 0.6646094 1.8476511 14.911031 -2.5454772 -8.139405 6.5562277 -2.8954577 -10.610926 -8.154915 -0.98363304 -5.9437714 1.2947052 1.2481104 10.4209175 0.11549005 -3.690093 1.7461264 0.62138784 -0.903796 7.885296 9.814404 -0.99715143 -2.1926985 5.6245923 -2.554775 1.5407838 -8.198598 4.8605037 12.249047 -1.8905106 -2.4670491 -1.235793 0.15949452 -0.3685966 -4.895834 3.26918 7.7868314 -3.3770325 3.3653526 2.8875263 3.07402 10.568059 -0.65697527 9.257609 -1.0904515 -0.85720176 7.9047217 -5.888264 -4.031348 13.260366 -5.339146 -2.588595 4.3801417 3.8851008 2.2497146 -3.058683 -2.829752 2.3458807 -8.582924 -2.2910092 3.547154 -4.4773917 -2.2108994 8.307838 4.6172147 5.4589887 -4.600183 -3.3285441 -2.618147 8.752641 4.2358336 -6.3290596 1.2319217 -3.4408696 8.017951 -2.2219727 3.7425444 -0.15568376 -5.5718184 4.4805436 -4.4929547 3.825468 1.6308577 0.8519281 -6.4662914 -3.571474 5.831455 -8.602807 -8.382324 0.31401113 5.679978 5.0287046 -7.582569 -5.8800898 -3.9817154 8.850935 -5.9402905 4.457538 5.0433717 -0.24688253 7.6781473 -7.3690805 -0.76858115 -0.8594905 7.73485 6.3296323 0.89587593 3.0639668 -4.024758 -3.0134935 8.319554 -8.109493 7.5868044 3.379022 -4.112292 6.383096 -0.26808232 1.9367367 -12.062812 3.56811 12.21622 3.096383 3.9579976 2.645758 12.0236 7.452888 -4.1310887 -1.456914 1.3604816 4.488437 4.0860796 -7.158685 -8.475468 7.1409793 -4.097133 0.34789044 -4.543304 1.0313749 -6.0461917 2.77155 6.1070356 -0.36699122 7.267569 5.0414953 5.954381 -4.1814923 -7.597676 0.5164231 -4.014892 -0.9536724 -10.06564 -2.3203933 13.523498 3.5909712 -7.1630936 -4.988654 -1.4142163 4.411454 3.8450572 -1.062587 -2.5941246 -2.7680516 2.7493849 7.491241 -1.2170224 3.3695104 -3.4449363 2.1787572 -7.24219 1.4078591 4.4588237 -0.21654859 -6.0664735 -0.011235878 4.225904 0.77367026 9.509793 5.144516 5.324518 -5.4366083 1.4668677 2.748736 8.776363 -0.16542178 3.4957938 2.7105706 1.4122294 2.6384094 4.320365 8.746891 1.9751824 1.3583667 5.551366 0.04809916 4.1346483 6.7896724 2.102255 0.25597748 -4.74145 -6.1677423 6.0522404 2.018684 -1.5810578 -5.6721373 2.693902 2.839731 3.8796418 -2.7041435 -4.488682 2.263649 -3.9071367 -6.8211684 -3.8406637 2.9595344 -0.8673452 6.7867513 0.0051825307 1.7657795 1.9178755 -2.4362261 1.1838765 4.7229633 3.0044234 -0.036437422 -4.114821 -9.613668 -2.5914674 -0.44660693 -5.614125 2.1738474 -5.2561326 -4.6114116 -0.4960601 4.389961 -3.7688148 -5.100313 4.310386 1.1001295 -4.552913 3.1695616 1.9738638 8.596615 6.472912 -5.637924 1.3680042 -0.07239443 -8.2646885 -1.3735402 -3.8172703 -1.7048491 -5.5926495 -4.8153486 5.0499263 -0.7241051 6.014557 -3.5194428 -1.000157 1.3504018 -1.8103139 9.02022 4.9585156 0.15590742 -2.8634427 0.96247244 -3.5063024 -4.083377 -10.233608 -3.232627 -0.59609073 -0.51344705 -1.1102688 -6.498709 -8.8930855 -1.2557944 8.066083 1.6574364 6.7444873 -6.580498 13.057541 4.1227093 -3.8371165 -12.558909 2.5727742 -5.4691563 3.7366033 7.6373343	Gibberellin A110 is a C20-gibberellin that is gibberellin A12 carrying an additional hydroxy substituent at the 3beta-position It has a role as a plant metabolite. It is a C20-gibberellin, a dicarboxylic acid, a secondary alcohol and an olefinic compound. It derives from a gibberellin A12.
5283331	4.272542 4.2228203 0.343996 -2.240431 -2.39166 -3.4727893 -4.529104 1.1254268 -5.7281556 4.275401 7.9486184 -2.3488126 4.6014376 3.371018 1.6587219 -3.791009 4.882113 2.4308732 -7.536546 2.5090158 0.083829686 -2.623777 -1.1544267 -2.2733603 -4.4031644 -1.2159698 4.6436496 5.5867248 -2.0986626 -2.9596086 -1.0385816 -0.38482708 -2.3998086 1.4678138 8.196105 3.886143 1.7179805 -0.9995004 2.7215734 0.06815894 2.3933372 -1.3302736 -0.29632196 0.48849916 -0.32887256 3.4440978 -0.05753787 -1.177265 -1.0382962 -2.8454533 3.3629436 2.7841873 0.26593158 1.1850858 -2.5716076 -0.49815825 -4.103384 0.13405065 2.2247896 -1.8562534 1.1550206 0.08562158 -2.4892972 2.325668 0.2971777 1.5240364 2.369952 1.1347985 3.5816333 -5.813657 5.0321336 -0.82208526 -2.6967442 -0.80376405 -0.82942915 -0.059783608 -4.5334315 4.0249853 1.5586326 4.172117 -1.1739275 1.1128975 0.172747 5.9239717 0.34812218 -1.119326 -4.492601 -2.9364252 4.087749 -1.2949787 1.9447782 1.4235263 3.4961429 0.0758637 -2.1753566 0.75686973 -1.1561474 -0.41088006 -1.8286157 0.45786172 2.2329638 -1.7600946 -2.4052472 -0.8742806 -1.3414328 3.47483 -1.3047521 0.12124196 1.9978858 0.042902626 -1.319144 -0.90684825 -4.8535447 -3.627785 -1.2975297 -0.2699937 -4.409982 4.2810903 1.8262587 3.8659575 4.341412 -2.2311547 5.707682 0.9130893 3.4146316 -7.5581965 4.4634104 2.2783275 -1.3965495 2.3582962 2.191591 -1.5429224 -2.1585429 1.9463981 2.3875875 -3.3824906 0.4959925 -0.8227975 3.7756948 3.325704 0.8666287 0.4644353 1.8771766 1.470142 2.978837 -5.672097 -2.3972516 2.9373136 -1.3250633 -3.5396662 -2.5841186 -0.9296651 -2.872178 1.7540735 3.3617506 -3.3570561 -3.1845074 2.3417976 4.730368 -0.44978034 -4.0036225 5.709605 2.4927871 -0.97458625 4.777559 0.52412117 0.5112356 6.0565996 -0.59707326 0.08678141 -1.7118047 5.96656 -0.9269561 2.3667629 -2.5520427 2.9899075 4.16889 0.2022424 -0.03707018 0.2169555 2.32172 0.5008868 -4.6788273 -2.7397518 0.43592018 0.48105627 -4.193538 -0.9655521 -0.9929726 0.6127153 1.7858816 4.5894246 2.9446526 -2.215965 3.7521045 3.738749 5.1981807 -1.1957324 3.4818482 2.5646546 3.1629858 1.7981696 -0.71244186 -1.3202721 0.052088216 -1.0091112 1.2646722 -3.6913295 3.1283267 -2.1667812 -0.22786325 2.356026 4.352556 -2.120706 3.0877979 -3.492765 3.0241406 -3.8400278 1.190232 -0.8112103 -0.42470354 5.039033 -1.9773375 0.16676192 -2.6213741 2.7993786 -2.6831293 -1.5326525 0.009280041 2.0711617 1.560932 1.8581793 3.0125515 -0.67287695 1.3627788 -2.615439 -2.2288063 -4.1147084 -2.1927652 -6.4717207 -3.8683164 -1.0596495 -0.018994942 -2.7779899 -1.9213979 4.4078393 -2.5386312 1.5036349 -1.702093 3.6402194 1.5155056 1.7987293 1.4141344 -0.31021005 0.7557786 -2.8615992 3.555499 0.6794873 -3.26052 -2.6041262 1.8028878 -3.136828 -2.2699037 -2.425246 -1.7745211 2.4761934 6.3938336 0.472246 3.1306152 0.8788857 -1.6848918 -2.3760476 0.37592763 0.78955084 -2.3867984 3.465724 1.1928345 4.4085503 1.9946328 -1.9313124 -5.840266 5.0389028 -4.204233 2.4919255 1.7655798 2.88662 0.68803126 0.582363 2.7584097 4.482824 1.8003646 1.9742488 -0.94369674 1.1444762 -0.13388577 2.2853181 -1.4267871 2.3048725 1.6278082 1.0006281	2,4,6-octatrienal is a polyunsaturated fatty aldehyde that is octanal which has 3 double bonds at positions 2, 4 and 6. The configuration of the double bonds is unknown. It is a medium-chain fatty aldehyde, a polyunsaturated fatty aldehyde and an enal.
23657554	-0.78000796 23.790697 5.0266776 -40.270027 1.716073 -46.91674 -7.2401567 19.364841 -14.414684 7.165326 16.885695 -31.796566 -2.3992157 -15.38139 -6.998069 -22.091097 3.3074205 -5.273845 -39.166073 24.112593 -35.763783 -30.514244 -21.213535 -37.904484 -17.368877 15.545271 26.093006 22.221638 -17.216051 -33.509186 2.4846816 -18.206842 2.5385542 34.982483 21.0081 20.81129 -4.241246 28.409405 2.1435823 40.539665 -20.291506 -3.9961288 -5.238269 -2.474281 -44.31592 -3.124475 0.74202085 13.296591 -13.132515 37.407715 28.106726 12.046076 8.322384 19.861876 27.133072 -5.327689 21.277813 10.365537 -6.0664873 -13.50296 0.5776725 -18.99044 30.585894 20.243164 -22.601093 16.999495 21.5017 12.206801 2.2966037 3.0392413 3.1036365 27.935703 -35.778366 6.107093 -16.834812 -5.3785954 -26.90352 5.0243425 6.0240436 29.91571 -40.37969 -27.375868 -17.144743 29.564638 25.391518 -19.922886 5.2613044 20.689632 34.812252 -3.722711 -3.8058167 1.4063578 -6.357031 25.17049 -4.127177 4.5933228 6.1522155 -4.3640957 -17.567455 10.247749 15.0651455 8.747587 -27.337578 -18.392239 4.566677 -10.75461 -16.158058 -3.8037522 -3.4774323 33.725555 -31.474092 -15.523209 -24.29929 7.600651 18.425259 -18.779184 4.868696 25.038881 12.346538 31.071697 20.097446 -1.5619596 -26.231966 -4.3022194 22.500504 -42.846764 50.489853 46.832714 -8.949625 19.99552 44.69732 5.4227953 -31.985315 39.017124 38.335762 -8.633064 -8.371393 -5.2950053 60.789093 6.4863973 -8.702308 -14.987925 13.228647 31.707737 46.38367 -49.24837 -12.721535 32.840923 -36.207592 1.7819756 18.577547 -2.0399723 -22.25489 13.320402 -7.231858 0.767527 40.71105 22.685076 42.031574 -19.98479 -52.973877 -0.4038328 -24.604929 -29.457432 13.536777 -31.479197 60.61672 20.59751 -28.977861 2.1036258 -9.754587 24.211016 15.856049 4.357378 -2.2674947 -17.326166 51.96407 47.32247 -50.353844 -52.29431 25.789541 -5.35541 -25.619164 20.237144 28.849386 14.888064 -9.059648 2.8535664 14.905818 27.397612 37.841473 29.609318 8.758966 -18.339235 -15.156683 6.2132626 17.371479 18.291029 9.443307 -6.080132 -19.400826 -18.506018 13.622812 30.341326 -3.3336906 -11.622576 20.540012 19.15709 17.72899 26.03364 8.480901 1.7671282 1.2933089 -10.790616 11.70353 19.68145 -36.39255 -6.8636227 16.526167 0.3268267 5.798143 13.543979 -22.687323 15.39248 -41.460907 -0.28055787 -12.707623 14.183609 -28.771345 21.347015 -1.6816663 7.9774985 -35.503178 -15.378216 13.132691 15.529556 27.551529 0.4712472 -10.735741 3.3364959 14.08021 1.9364473 -7.0710855 -4.8999557 14.181305 -17.41734 -0.84366447 -7.9449162 -23.895887 12.333543 40.31924 16.039703 -3.5372894 16.029646 -12.270448 4.6548557 35.211147 -21.597788 6.077937 -8.749038 3.9152718 -31.346413 -7.188895 1.8352015 7.6757836 0.8282707 14.620487 19.066751 34.170353 -17.335917 -10.4906 3.000789 15.486663 20.087484 41.337963 -1.3141873 -10.240406 -3.1453779 -10.049816 -1.6637404 -24.782642 0.26727903 -0.26196992 9.838654 34.78624 -4.652345 0.5323801 2.590313 23.197605 -10.5380335 47.441917 -11.4502 35.221493 -14.15699 -6.024243 -42.525055 6.528832 -0.9844781 23.204565 19.448437	CII259-273 is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It has a role as an epitope.
44237163	10.794504 40.633495 12.550321 -30.55684 7.0979347 -57.407215 -5.037523 27.91157 -2.8202994 20.655003 25.666374 -42.441658 -9.589105 -5.222288 -4.529321 -16.054834 7.4001436 11.393848 -77.341194 26.603134 -38.02167 -49.05044 -21.523623 -58.09812 -25.975979 31.244434 9.450109 48.417408 -23.35118 -33.916187 9.270365 -27.187273 -4.5990877 40.778484 54.510807 24.219002 -24.834478 75.2547 -9.77875 27.52181 -33.702953 -16.58982 -1.7043779 -14.226361 -53.951706 -5.0553007 -10.235019 22.792955 -10.33793 55.57899 46.831444 9.625635 35.648407 26.103508 41.44693 -24.984924 6.0132375 13.001516 -10.03296 -20.84333 4.9048777 -57.44522 16.834652 72.795006 9.750394 4.382803 11.22166 -1.6835036 21.225925 -12.815312 -2.610128 5.111193 -47.3555 34.116035 -7.5735664 -1.9487393 -33.94578 44.88213 5.9380546 18.912722 -47.93412 -22.791843 -6.811629 31.660007 18.326172 -14.01012 31.962456 21.075138 68.12894 -25.796083 7.555742 22.746967 18.42712 5.660907 -5.4237113 -0.9272343 28.176613 -6.53913 21.139982 18.818487 42.71555 19.754692 -45.121525 -11.781714 -23.687078 20.881714 1.6270416 3.3056312 12.92971 55.67259 -36.23975 21.897572 -29.831293 -3.7785687 33.660583 -15.050344 -13.714925 23.842417 42.445362 43.793213 55.485508 20.364136 -58.069775 -10.419074 27.286037 -83.57262 59.927986 63.97256 -13.611985 41.089043 49.598137 -13.220312 -47.35994 51.095932 69.54223 -8.509352 25.796017 9.793296 87.24328 21.835484 -35.13207 1.5111134 0.13840765 30.48931 81.032974 -79.91588 -28.893803 74.11703 -49.340847 12.796815 26.28136 12.265614 -49.427025 14.800313 -17.772278 29.69342 63.411613 65.79174 89.32625 -13.386724 -69.37244 4.884581 -46.848083 -30.242487 32.458485 -9.250555 78.40615 44.7992 -44.76602 26.786812 32.149765 55.64921 13.531236 -1.1047356 -17.852318 -2.8258913 87.886024 46.821957 -52.10342 -55.882782 -7.677 3.035511 -39.335117 10.252257 37.6841 18.979555 -6.264121 -5.214974 32.628376 32.942265 28.785316 66.248535 -0.55040085 2.7349882 -1.7914596 17.590555 18.575188 28.24909 18.91825 6.7618246 -36.015514 -8.19943 29.816006 40.27455 22.406363 -26.223396 6.6205196 1.2671362 6.8898892 27.726221 -6.885373 -9.494024 5.867655 -37.036037 -5.144161 10.321938 -36.321285 -7.7799387 50.083027 -17.819086 -18.732813 22.766663 -25.09196 41.377 -85.43935 -9.132345 -38.18255 16.236048 -23.653938 36.892166 6.1592307 19.532867 -22.284073 -21.616915 5.712909 4.287676 66.190025 0.43667403 -43.42954 -12.414546 -2.5499954 -8.613022 11.901164 -13.999488 35.161163 6.422179 5.4527097 -22.196392 -22.29245 20.128057 35.46243 3.6707706 -14.288023 15.161908 11.130322 4.486103 25.439728 -55.08518 -30.303867 -5.973108 -5.153076 -34.397293 5.102376 -20.769577 35.462597 -8.766274 14.803821 -18.514544 45.245934 -22.722733 -15.520881 -8.241764 9.422337 4.242879 37.56283 63.25795 -24.170082 -38.732056 33.080307 -6.282906 -17.547497 -11.617626 -12.279481 -5.3859673 47.408806 -2.5772882 0.723067 -13.918833 37.576733 13.211362 46.161095 -11.8602915 57.639088 -11.582876 16.022715 -66.00533 10.137513 -7.1257105 32.01427 36.362484	Phosphoethanolamine-Kdo2-lipid A is a derivative of Kdo2-lipid A having a phosphoethanolamine at position 7 of one of the Kdo residues. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It derives from a (Kdo)2-lipid A (E. coli). It is a conjugate acid of a phosphoethanolamine-Kdo2-lipid A(6-).
86289697	0.9617977 3.3628957 0.5351848 -5.6094823 -0.03454183 -8.600835 -0.9089178 4.240496 0.19173849 3.0080051 2.2650585 -7.495132 -3.01085 2.042721 -0.38122153 -1.5251445 1.2052644 0.32992688 -14.589463 3.7374976 -6.8432875 -8.514672 -3.3868484 -10.169833 -4.857146 5.851198 0.6240385 9.720078 -2.929336 -5.2232103 1.8003049 -3.7400544 0.46030933 7.47481 10.925475 4.212501 -5.414038 12.197131 -2.9492064 4.6603894 -5.9728384 -4.037152 -0.13987724 -1.6349592 -7.8013043 -1.4098269 -1.3205098 3.0855148 0.3339702 10.464925 6.4852123 -0.14983246 6.704785 3.2442935 7.2140937 -3.8473866 0.66475475 2.5394886 -0.3962873 -2.2459576 -0.7021415 -9.218046 1.6507361 11.93881 0.80715454 -0.54752266 1.4658097 1.9635687 2.642724 -5.012791 -0.27381894 2.077138 -7.6986794 5.6612034 -1.2040384 -2.5495403 -6.296927 7.9388003 1.351453 3.6572518 -9.349844 -3.531203 -1.0295486 6.012613 3.7380445 -3.3223994 3.8051105 2.2890165 11.013799 -5.284135 -0.041768044 3.843507 3.6917148 0.30088645 -0.7824801 -0.9107394 1.9688656 -0.12871005 3.3444335 2.6598783 6.2486863 1.4844441 -6.7712445 -1.9120669 -1.9253452 5.4291196 -1.7889394 0.19254917 1.1185498 7.9606504 -6.0828824 3.7782607 -3.7794566 -1.0433918 5.1839614 -4.575466 -0.912277 4.6684065 6.5072355 8.199381 9.145951 3.7052472 -8.046379 -1.4288436 3.200133 -15.817536 10.157688 9.2158375 -5.1518545 4.638665 7.6203475 -3.6820729 -8.407696 7.24113 10.596816 -0.4534762 4.578569 2.5297875 13.894536 4.1325717 -7.2364473 0.69395465 -0.060458995 4.9868026 12.708333 -11.881766 -6.9862056 12.439851 -9.663586 1.7847806 4.609058 0.9652314 -8.715087 3.3439488 -3.508061 3.7676134 10.180914 9.988826 14.690223 -3.0457802 -13.106276 1.4255843 -6.63948 -5.4589963 3.7223678 -0.5909407 12.508409 10.13574 -6.437042 3.9127564 4.6121087 9.170051 0.7501092 0.67810255 -2.677357 -1.7268993 13.126299 7.5052166 -9.747142 -9.068232 -0.5288726 0.61393714 -6.871173 1.9950049 6.1974216 2.7711914 -1.8497596 -2.1463256 4.0337605 6.7501426 5.2589645 10.728741 -0.8482357 -0.9089763 -0.22131935 2.9014404 1.5694107 5.4846597 5.1067367 2.285301 -4.6383567 0.6856941 4.649701 7.444584 2.7323344 -5.1624136 0.35765073 -0.3821348 0.03464835 2.5547006 -0.65928406 -1.7192717 -1.1125705 -7.5166636 -0.699062 1.8337792 -4.6672173 -1.6703376 6.194995 -3.7248816 -3.0358965 3.0709016 -4.266088 6.150662 -13.354635 -1.1977167 -6.988623 2.284855 -3.7551217 6.140012 1.2075311 1.7882897 -3.6069925 -2.3346913 -0.34393808 0.7283807 11.291803 0.75113374 -6.364042 -1.8656721 -2.8840811 -1.9519974 0.84618413 -0.7489208 4.944998 2.3879156 1.6790867 -3.08353 -4.284045 1.3665481 6.5566936 0.035487548 -3.3807998 3.3530848 2.52826 0.72882146 5.405389 -8.938193 -5.6724515 -0.46652684 -2.42628 -4.8801847 -0.5478004 -2.0560617 3.8255818 -0.43102852 3.1779912 -4.7232885 7.477489 -2.428969 -3.8804002 -2.7277195 1.9904981 1.1541818 5.7997284 10.126539 -2.8805547 -5.2543864 4.021839 -2.0731537 -4.57636 -2.297019 0.15723513 -1.0198634 6.8525596 -1.5394201 -2.5210145 -2.1427839 8.41685 3.9350538 6.256301 -1.925705 10.348433 -2.4823506 1.168474 -11.877913 2.768352 -1.7853429 4.883137 5.3382807	Ascr#26 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (14R)-14-hydroxypentadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (14R)-14-hydroxypentadecanoic acid. It is a conjugate acid of an ascr#26(1-).
21671525	-0.7313422 3.5668256 -2.2679524 1.0313281 -1.8926708 -2.201972 -5.273859 0.5647791 -0.97912824 5.77062 5.319195 -4.711924 2.0915623 9.467256 4.435091 -0.2045744 9.726865 0.17939597 -9.313365 4.2179847 -2.429717 -3.3668072 -3.1402204 -2.4095352 -3.8252456 -0.64121276 -1.2653672 10.076151 -2.8921807 -4.8582816 -1.1544352 -0.34054723 0.33557323 3.7469313 5.971407 -0.07468161 0.18879619 5.6219344 -2.524828 -0.48600295 -2.1009963 1.1520631 5.767589 -3.3139405 -0.880051 -4.339396 3.3771267 -2.6600928 -0.575737 2.2321408 5.2551174 -4.468765 5.6028595 1.4543201 -0.083690286 3.6395957 -4.0355835 1.4052501 -3.711324 -0.7040599 1.58992 -0.75109464 -3.8264253 7.9093585 -2.118695 -0.9403641 -0.83227944 3.067183 1.1518191 -1.9044267 -2.911568 3.416348 -5.024911 -0.47301868 1.9506924 -2.2780442 -4.428387 5.790268 6.1408 8.089409 1.3365132 0.5938288 -0.38789827 6.583144 -1.9754785 -3.60094 2.4695764 -4.7901683 5.9299235 -2.3326623 0.65219754 -0.6518129 -2.1551836 0.99567455 -0.6276112 2.237204 -0.7243959 0.965438 -6.1015706 -2.3254004 0.5341878 -7.009409 -6.517923 0.76354146 5.27923 3.583537 -0.18944526 -7.8616323 -1.7048408 5.336533 -3.2188325 0.017036512 0.03838255 -3.3625507 6.077973 -5.4989533 1.9607993 -2.2022693 3.6564777 7.3726654 2.010713 0.88527155 -3.0873702 -0.9507042 7.898806 -8.854501 5.9556003 1.2126836 -0.8272385 5.5660696 3.0759387 -3.2455022 -7.521106 0.4282907 7.15148 3.0335562 0.7041544 -2.5961318 4.4064565 8.4840555 -6.221 -0.55254066 2.2985005 4.212781 5.924504 -4.350688 -4.128762 2.2258408 -7.591397 2.281433 0.16882646 -2.2842715 -11.806071 2.0790663 2.9159448 -1.8139924 2.5396993 2.6085556 3.967282 -5.9248843 -1.2980675 4.429165 -2.2522414 -3.159134 -2.923846 -1.3658769 6.919738 3.5363216 -3.3760316 -3.8904417 -3.5142808 2.4005067 1.7717574 -2.2897074 1.0277845 -3.616361 -0.1784839 2.437866 -1.2472022 1.1211771 3.1776185 1.530241 -4.5983047 -3.805196 7.055223 -3.2590337 -11.223036 2.1543567 1.964198 1.3208498 10.4813385 2.9537268 -0.2565233 -3.2779424 -0.8341777 1.5158235 7.4010167 -2.4954307 2.325697 1.6310947 4.248324 -5.7311783 5.0880747 3.6662412 0.7784763 1.864173 2.6149664 -2.4134147 5.3578453 4.676199 -2.6592262 7.609923 -1.1315308 -5.9536886 6.2613096 0.8914409 0.086931035 0.3341781 -0.41360745 -0.45940757 4.0228047 -6.9833384 -2.780742 -1.8787078 -6.03194 -3.2905767 0.38050193 -3.3817735 3.252651 2.0659256 0.4133094 5.1730037 5.0475717 -3.438762 0.12664844 1.2522997 1.3322501 -0.44406602 -1.7859842 -5.9038167 0.16658907 -4.2409344 -3.6175942 -0.45643845 -4.7863736 -2.7487752 1.1176519 3.8575888 -3.0426004 0.28297687 1.7451829 5.2851515 -0.11691287 1.5933746 -1.7871215 4.074398 6.0057077 -8.257782 1.9474112 -2.4437032 -3.4923124 -0.16171134 -7.2934294 -2.461445 -9.067541 -2.3422797 2.0948155 0.40734982 3.6070352 0.6182936 0.73136425 -3.4228163 -1.6415784 11.93187 7.1735754 -5.2319946 3.4824042 7.9310913 -1.0806978 -6.843948 -11.335733 -7.4302635 -6.652159 4.37789 1.2266736 -6.2908487 -4.990722 0.14510779 8.663508 1.976473 3.5379417 0.60880166 11.013842 1.4387137 -0.46866494 -4.0273876 1.8770062 -0.30333912 3.1023724 4.61562	Hapalindole H is a tetracyclic hapalindole alkaloid that is produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and a hapalindole.
17802799	2.4951653 3.0593188 2.6782548 -8.2948 1.7283797 -4.9813623 -1.840852 6.8417153 -5.3943176 3.8660867 4.5843773 -8.773229 0.04182954 -4.301702 -2.7843618 -5.3240695 -2.720096 5.8093596 -8.103449 -1.0435598 -6.5771155 -4.2111583 -1.2033839 -14.958647 -2.0124002 9.805973 1.0956815 8.510568 -5.87278 -5.379298 0.25087765 -6.165834 -0.0066350214 6.022566 6.7747674 5.627061 -6.2590394 16.227022 -2.9720814 9.050454 -3.5222974 -10.739346 0.24048266 -1.1544172 -10.540004 0.3280456 -3.294914 3.6022277 -1.1445726 6.9028482 7.287604 3.7257547 6.4760265 6.3453646 5.045667 -7.9689307 2.1984174 -2.0562866 1.0967451 -2.854412 -2.1958356 -10.866723 0.4258084 11.955026 6.963957 -0.1117906 -1.3300331 -1.4468858 3.1649702 -3.1284304 0.0038498044 -2.1154253 -4.061332 6.1345544 -3.1964805 -0.5676777 -0.10969761 5.656766 0.49016336 0.6645094 -7.224348 -3.6849194 -0.03476032 5.9501543 2.5640864 0.2746065 3.2417514 4.3942943 11.199724 -5.5603843 2.172706 8.109839 5.8838973 -1.4817625 0.43268052 -1.9171957 1.3387051 -0.36117586 4.9627657 8.755738 5.998499 5.207571 -5.6742616 -0.9379331 -10.25018 5.914576 2.4904006 2.149724 5.176823 9.253048 -4.962164 7.557505 -8.020574 -1.5864403 2.3460917 -1.881006 -0.26331705 2.932375 5.8016996 10.807801 12.9952965 4.207547 -9.012903 -0.7758847 2.9088469 -14.509768 6.59666 10.465129 1.6925172 5.4083023 12.029737 -8.792709 -3.672853 3.6535163 6.707373 -2.1199698 6.146404 2.6474564 15.00443 -1.6856465 -8.056053 2.0567832 1.1269612 6.1135635 12.011741 -15.522618 -6.1411343 12.153353 -8.200514 2.093202 4.600004 -0.2862142 -6.5144844 2.2889795 -6.408546 4.8379836 7.358063 10.87262 15.406941 0.43143716 -10.9345875 2.4134765 -6.334342 -8.339059 8.119563 0.8195938 5.9031963 10.220184 -4.5458045 8.481986 4.171996 8.095001 -1.3201374 0.4471194 -2.4467988 -1.4276935 13.843165 5.248175 -13.078205 -14.473484 1.9902749 1.0962623 -5.0922155 1.6894068 7.182979 4.553394 -2.0934627 1.1153167 5.6392717 10.226262 3.774623 13.75136 -4.178414 0.474845 -2.7479463 2.5076983 0.46318722 8.048782 5.8205495 1.1408036 -9.071157 -1.443015 4.469093 5.2766156 1.7870175 -9.882822 1.1516559 0.82691556 -0.0106095 0.8492869 -4.6608334 -0.990607 5.307189 -10.532975 0.89021677 -2.6698904 -9.409788 -1.9042801 9.27607 -3.9279647 -3.4893057 5.6927304 -5.95555 5.4519677 -19.455454 1.4861758 -4.3788204 0.6097351 -7.454084 7.9392695 -1.2538424 1.7944024 -7.0257607 -4.032647 0.26577806 0.40723595 12.512625 0.6871523 -3.7300797 2.7066522 -0.3121289 -4.619947 2.6264732 -3.1536193 4.335861 3.80635 3.3482568 -2.2692223 -4.431779 7.6185913 7.250536 -1.5051957 -1.717369 2.8052375 1.3298036 -3.1737838 6.522057 -9.250918 -7.9745374 -5.5527925 1.2478822 -7.1091495 0.45382348 -4.295564 5.586596 -0.261028 0.881795 -7.92639 8.369432 -3.6222413 -7.071228 -3.1882436 3.2003329 3.8681083 0.88000786 12.157057 -3.7529385 -5.500296 6.328227 -5.3380003 -6.1528177 -2.0314848 -3.6452935 -4.978568 9.528329 3.145642 1.7311336 -0.0118748285 7.0432224 6.202989 9.753046 3.0198195 5.724168 0.6720801 3.5718114 -8.083344 6.689132 -0.78420496 6.4651103 6.1571755	22-hydroxydocosanoate is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 22-hydroxydocosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 22-hydroxydocosanoic acid.
47275	0.07605614 -0.18500507 1.35823 -0.2805735 -2.805621 -1.7011349 1.7930506 0.5540356 -0.71166533 2.3730426 4.853065 -1.2081096 0.6635121 -0.9297231 1.6755081 -2.9251022 -1.7094398 -0.8827214 -3.1944532 1.0630181 -3.3724196 -2.2488196 -1.7388664 0.6090643 -2.0849128 0.30089825 -1.2094169 -1.1449034 -0.32740813 -2.5850315 -1.8856654 -1.5252527 1.1124974 1.365221 1.7424619 1.021123 -0.7026882 -0.8225816 1.557376 3.3764653 -1.6200423 -2.0477986 -1.2430342 0.97256 0.84728485 3.3151677 2.4881434 -1.4418544 -4.7420397 -1.9590327 4.7965536 -0.4241721 1.7512004 2.6412296 2.3454936 1.8713387 -0.2772942 0.45685145 -1.4802961 0.31348243 2.6783116 -0.62390155 0.40091234 -2.1012228 -0.66398174 1.8578846 1.7594072 0.8282552 -1.5144718 -1.1819279 0.910021 -0.40053892 -3.762985 -0.832254 -2.1177402 -1.4472424 -0.716958 -2.49265 1.3217268 -0.22939716 -1.1104013 -2.5820324 -2.905584 0.72154707 -0.44604516 -1.8199677 -0.32378444 2.5227098 0.3952879 2.9090042 0.50140226 -1.0790524 -2.2368865 0.47585863 -1.223127 1.9255598 4.2073135 -1.0271178 -0.059728116 -0.083057225 2.314282 -0.32679647 -1.078053 -0.41982785 -0.83547467 -1.933877 -0.52787954 1.2890155 1.5810342 1.0617481 -3.6085365 1.0571092 1.1626029 -0.29070243 0.7301818 2.0559983 -0.7939205 -3.735319 0.43451312 0.3760508 3.1039283 -2.6721864 -1.8293607 -1.1429787 -0.19090001 -0.63200694 1.4853427 1.4958855 0.4204 0.29637387 -0.65749 0.263992 -0.52964747 -0.7815463 0.12307991 -0.7974128 3.0440307 -2.473256 1.9642029 -1.0609561 -0.3868762 0.5081028 1.5697669 1.647834 3.3433802 0.08407416 -1.568674 2.544444 2.1714988 -1.6619017 -0.14722556 -0.69167495 -2.0648797 -1.1593773 1.1824843 0.2727732 1.9628432 -1.2513235 -1.4164078 1.6280658 0.41831815 1.0418547 -1.4051434 1.6807611 1.6019758 -3.0102882 3.0666156 1.1694943 -2.1043715 -0.11924729 1.5019621 0.13992874 -0.06068988 -0.49772748 1.6576716 -0.4281885 3.0774608 1.9488916 1.4744617 -1.4971472 -0.73610014 0.53013283 -1.2908826 -0.7007321 -2.2623208 0.16210072 -2.286478 0.9516532 2.3499095 -0.49139675 1.6435405 3.342763 0.8567699 0.43989998 -2.7783413 0.6951815 3.050497 -0.94868433 0.21944559 -1.035552 -1.6662443 -1.462996 2.8048663 3.9098701 -1.0666432 -1.132926 0.8317384 0.81721735 2.4773843 1.8314751 -2.2581656 2.1455736 0.075080514 1.4550622 2.7202964 -1.6316761 -1.5463405 1.4356953 1.3502998 1.4997686 1.6724803 -2.3370605 -0.0739085 1.7940346 -1.5004653 -2.10972 1.9596354 -1.6382747 0.3792433 0.03488551 -0.09066521 2.5687163 -0.20369399 2.4607291 1.0381387 -1.3193302 -1.6156577 -0.6384462 0.89807373 -0.8349035 2.4853992 -2.3270922 -2.1370103 -0.0025003655 0.9452983 0.4097558 1.7184414 0.95018893 -2.1711316 1.287413 -0.026849017 1.4966038 2.0902026 2.718533 -0.9460552 -0.14299017 -0.092965744 -1.6069355 2.2979686 0.426561 0.87908673 0.1687184 0.67054695 0.47920674 -0.25835726 -1.2988437 0.77271754 2.3568478 3.504488 0.96757853 2.0735147 1.2388903 2.6261127 4.3699503 2.3850687 -0.09259481 4.426602 1.3477705 -0.15460669 0.47588724 1.0635424 -2.4173896 -3.5940819 0.24970432 5.229212 -1.5027806 -0.9178187 0.7579129 0.19851764 2.471982 6.4996724 -0.61207074 1.1542277 -2.3375506 0.058656342 -1.0063463 -1.9467485 2.1385975 4.831739 -2.4457712	Sodium arsenate is an inorganic sodium salt composed from sodium cations and arsenate anions in a 3:1 ratio. It has a role as a poison, a nephrotoxin and a hepatic steatosis inducing agent. It contains an arsenate(3-).
216468	-4.351889 4.910005 -5.3735013 -1.410401 4.8924365 -10.210394 -8.261606 4.236108 -3.3514457 0.87496924 7.4325166 -6.862864 0.09981299 6.68559 5.568851 -3.5565019 0.6248741 0.8613627 -12.951129 6.5274763 -8.634281 -2.7421486 1.2584263 -6.273631 1.2967817 -1.9538418 -0.49271947 6.1676927 -5.8617797 -3.8568406 -4.24787 -1.9898399 4.1035433 6.9895053 -1.3782661 7.669783 1.519287 4.0458794 0.5158339 -0.9015319 -1.252235 1.0949876 2.1756225 -1.1958452 -4.8054876 -2.6209335 10.598777 -5.730081 -3.5914106 5.8224864 5.069384 3.7412474 6.963772 4.2605515 -2.9029603 1.101646 -6.4304056 -3.6497145 -7.536204 -2.9359744 1.1969548 2.2636578 0.491049 -0.89402974 -6.6677675 4.210515 -0.076030195 4.077059 -1.5492156 3.4583333 2.7206366 1.5446099 -1.3704106 -0.32763368 -3.737634 -2.1847558 -6.329635 7.0489016 11.015358 12.606102 4.2425137 -4.068191 -0.12243506 2.601462 -3.0705419 -1.6279094 -1.673409 0.83450747 8.006585 -0.8341054 -2.1155505 -6.7969775 -3.568091 3.453077 -0.13368908 2.7175922 3.8636217 -3.0946045 -9.204337 2.9840407 -5.5831437 -1.2875464 -9.124604 -0.21865383 5.514829 -1.1179087 0.4111572 -5.855277 1.8698925 3.009607 -8.886663 -4.7874737 -2.6683118 -4.663844 6.4119525 -2.9052343 6.8098993 3.316621 -1.9770072 11.202276 4.002634 -3.9786942 -7.7149067 -5.181477 9.242844 -3.7542546 8.309859 2.415577 0.71497226 4.275015 7.8922954 -1.7879179 -6.397543 6.0371532 6.703722 1.7710825 0.32852367 -9.024309 1.5794361 7.7228565 -3.1583972 -2.1675944 0.45237908 2.3451838 12.425038 -4.391041 -4.735981 5.1441193 -7.143506 -0.32602638 11.48284 -6.2968273 -7.14757 -1.1795108 -1.4349517 -1.1667763 5.803913 -2.4960923 -0.5824493 -6.691674 0.7679963 -1.0088342 -8.293878 0.10370094 6.64691 -6.5056777 10.239933 3.6002035 -5.949331 -5.891142 0.08142559 -1.7671491 8.902929 -2.655881 4.2060833 -2.3040943 5.604865 0.56188834 -4.6450624 -0.83365595 8.351926 2.9987168 -3.8080893 -2.0515604 5.3327055 2.7499547 -6.6174436 4.2224236 -0.55562747 -0.7614673 11.719343 -0.10288396 1.720871 -0.7031995 -5.9083433 -3.9730322 5.5041914 -1.6911228 -2.648104 -3.8868625 0.21158454 -16.85138 5.545224 4.403632 1.1414764 5.436742 0.6944837 -1.1066204 9.100277 6.2322903 -5.7347045 10.281584 1.8151472 3.9803126 7.416498 2.2728858 -2.6404347 2.0551188 -5.896952 -3.1715915 0.9143652 -10.717496 -9.094103 -3.0072107 -5.49981 -2.410409 7.3297057 -4.004579 5.7752233 -2.582665 1.1728168 13.314305 2.1760373 -0.57317775 -2.9276824 1.2595716 0.3776597 1.1232325 -0.6715915 0.8148035 1.5694165 -6.8420506 -3.956258 0.8600933 -3.8922427 -2.3102558 8.747568 -1.4516233 -5.3996296 2.0338428 0.64998364 7.2975965 6.225549 -0.90577525 -10.541718 -0.8364384 4.2679763 -4.941498 3.1906257 -6.6773853 0.72748876 -3.461563 -3.4144914 5.9167924 -6.3985248 -3.7709205 -1.1795496 4.9430075 0.5210386 6.7087655 4.1307063 -3.0980783 1.2983875 11.658715 13.323201 -7.581091 4.3957295 5.1064086 2.478898 -1.979053 -9.022058 -9.602549 -5.2170863 10.205745 7.3343234 -5.9369235 7.8050294 -0.30314067 6.748025 -2.4695513 6.550122 -1.39198 6.998451 -4.308791 2.1076646 -2.2046425 0.7025076 3.6589534 2.7951922 2.890786	Indisulam is a chloroindole that is 3-chloro-1H-indole substituted by a [(4-sulfamoylphenyl)sulfonyl]nitrilo group at position 7. It is a carbonic anhydrase inhbitor and a potential anti-cancer agent currently in clinical development. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor and an antineoplastic agent. It is a chloroindole, a sulfonamide and an organochlorine compound.
3723	-2.1962824 0.7474022 -0.7052571 -9.8885765 -2.5420573 -5.586448 1.4192109 5.187214 -0.86138576 0.31591007 3.0601177 -3.4053054 0.16579491 1.5480013 3.0830173 -5.2913055 3.048179 -2.2575545 -9.692196 6.8118925 -4.3619013 -11.336543 -5.864987 -6.818139 1.9172981 -0.072213665 5.046225 3.3862147 -0.25233787 -4.6213655 2.7491422 -2.8381188 2.2270775 3.1303115 1.511759 7.4466376 1.9078519 4.244599 1.9638624 3.8337216 -2.907733 -0.5019512 -2.7265997 -4.8822207 2.260802 3.3899457 4.3797684 -1.2180431 -3.1728706 7.5134954 7.6200776 1.881373 3.551661 8.426312 3.0741384 1.2422917 2.465416 1.3489611 -1.6958467 -2.2844286 3.2228656 -2.5068564 2.4365637 0.29149997 -5.3292165 6.648718 4.6856074 0.4653863 -2.4471354 4.5887766 4.4141645 -1.000859 -10.691154 -3.0960488 -6.7323146 -3.0484362 -4.391889 0.37138635 8.045881 5.270293 -7.8026056 -3.144301 -3.3642726 1.507913 7.0720034 -3.4771647 1.0651847 2.147624 5.5103626 2.1821883 -3.4940112 1.609507 -1.1926881 5.5345902 -0.5443451 3.8589354 4.6559916 0.4520745 -3.1860793 1.977365 7.045745 -4.209153 -6.802266 -3.7029986 -1.9468211 -2.7288458 -2.365578 0.7680142 0.015713945 1.8932116 -3.5928614 -0.64515626 -5.34477 1.545686 2.3115606 -4.364558 3.1704965 5.6353474 0.54527223 7.8680763 3.3958702 -2.403984 -2.0522137 -0.64251417 3.86442 -4.9384227 7.264448 3.8821187 -4.3940773 3.1653917 8.088288 3.1032357 -13.438739 9.324701 9.944823 2.5254245 -2.3752186 -4.089188 14.300086 7.157066 -3.3740733 -3.2402494 -4.4945846 3.707781 8.727441 -13.877718 -1.4537243 5.6559153 -5.942487 -0.010350451 1.4963775 -1.0992178 -9.59724 4.024613 -0.485841 -3.3698459 10.759541 1.9817408 1.0644363 -4.0865555 -6.420039 -0.36710078 -5.09874 -3.9520254 6.1632442 -6.3030777 8.614265 5.8375773 -4.6999803 -0.2497145 1.8712249 3.3077307 7.425797 -2.423049 -0.7297176 -1.3406372 10.152621 5.8422356 -6.6090875 -2.2452078 4.82807 -2.6450863 -3.3192248 3.4584277 1.0397243 -0.8722987 -4.246594 7.1535034 -0.21401626 0.27051964 3.836705 2.059989 1.1442286 -0.24737619 -4.1836424 -3.3067288 1.5503639 -0.48936462 1.5783349 -0.51237977 -3.206301 -8.837488 1.6485724 4.4517546 -5.8988185 -2.0221195 2.4155512 1.1989036 1.4956183 3.2463706 -0.5750069 6.151469 2.6234465 4.638125 5.3467355 0.012092814 -5.6471167 2.220027 1.6862779 2.3721974 2.0566435 5.0907702 -8.143517 5.4003057 -5.9639544 0.23771434 5.143824 1.7209916 1.6969029 -0.76479316 -0.29657555 5.5585685 -3.6206686 -4.491128 2.1823153 0.4871078 -1.2122387 -0.5457403 -2.9716504 0.017913222 3.4251432 0.4987173 -3.5807333 -3.893115 5.4435263 -1.1620576 4.0024037 0.20983776 -4.7147746 1.7014625 2.8748708 5.4155087 5.0192475 2.0736144 -7.001554 -3.2587452 6.103493 -6.2059884 7.8172646 -3.022661 -2.1810274 -7.2040987 2.5975318 -0.5166781 -2.042166 2.3850696 4.965038 5.0976048 5.941898 -1.6593078 3.8224602 0.73504627 3.9584289 7.99893 6.4833326 -3.0444927 -1.3480837 2.1075132 1.3749211 2.246637 -7.3511534 0.9896725 -2.7738197 2.2394407 6.565977 -3.512999 2.9743826 3.432089 4.4686 -1.0430743 8.077936 -4.7714815 6.0384436 -4.1368847 -0.48525655 -8.970326 1.3726665 2.1337423 7.1397076 4.305598	Iodamide is a benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions, an acetamido substituent at the 3-position and an acetamidomethyl substituent at the 5-position. It has a role as a radioopaque medium. It is a member of benzoic acids and an organoiodine compound.
71627235	12.59222 27.966549 8.762665 -15.031695 4.9705095 -29.732662 -11.554249 17.4151 -8.141551 22.516762 33.443886 -21.276155 4.222171 7.7368946 7.7087345 -14.884734 10.6583185 8.552857 -43.733208 13.810331 -21.427347 -19.527256 -16.602713 -28.488161 -22.644962 16.17512 6.628737 31.16503 -14.273485 -21.8391 -1.0133895 -10.725691 -2.9086144 19.548119 35.153282 17.904423 2.6235442 32.550655 -0.8350494 13.707087 -10.953672 -14.702732 -6.4170794 -9.540141 -27.951773 4.894578 7.348694 1.7983005 -8.495058 13.083508 33.765484 6.9349017 23.410484 18.153244 22.290583 -13.972567 0.6158849 -1.1870792 -7.872474 -16.570732 5.7230134 -24.526834 6.519994 28.434465 2.5422647 0.5126143 9.537256 1.6101062 11.574275 -11.816909 6.087357 3.3558824 -23.334051 10.155448 -3.041631 6.9151335 -21.940384 17.79504 11.779298 8.812117 -13.78654 -10.129007 2.1767256 21.77978 6.3018956 -2.972151 10.399422 7.9295964 29.30956 -20.16631 -0.68021804 4.897004 18.092915 -1.0043347 -11.203806 -1.5785984 14.00479 -0.909126 8.195697 10.512873 15.594505 10.700434 -17.437927 -2.5224817 -15.009808 4.7301 0.62296224 -1.2066191 15.182606 31.925144 -24.215654 -1.4293283 -26.92354 -8.469064 14.350996 3.774097 -12.840115 10.176494 22.41011 25.078547 38.67304 -2.4620378 -20.542088 0.06830031 24.49021 -48.67014 40.159477 33.622414 -7.783795 34.62477 26.381134 -12.397958 -22.385334 21.78922 34.71458 -3.9973068 14.085177 -0.28838116 40.69445 19.95638 -4.6363254 -5.866024 8.258008 22.430239 37.82827 -42.058212 -9.540587 39.69449 -31.700682 0.84557927 14.187278 -0.92879 -34.04082 3.796605 -10.205249 7.954572 17.314035 31.322939 41.121197 -14.407567 -26.925903 10.718264 -22.037935 -17.821455 22.74084 -9.35775 27.757074 26.176193 -22.505651 7.3124547 7.1181426 21.267462 10.067885 -2.2806203 1.5858493 -3.771039 39.02884 13.009819 -9.647422 -13.777515 2.6090539 3.7414303 -12.709074 -3.8352096 21.708166 3.7382138 -8.768063 -5.042432 9.639144 9.964947 16.54467 26.998644 2.8537376 -4.904791 -4.7324567 11.818216 10.2981 3.1864707 5.562782 2.0235493 -11.290845 -8.6989 14.22554 16.258749 8.161546 -5.054755 3.9565187 -9.248932 16.11859 9.155345 -3.7789845 5.738484 11.36494 -10.29182 4.106131 5.5004864 -3.3712308 -3.0742671 21.047726 -6.392383 -7.874062 6.468047 -17.734997 11.389536 -39.06384 -2.676583 -14.908552 -3.390629 -6.659912 6.057976 5.2141967 15.098279 -8.111299 -14.462928 5.4101324 2.4384766 32.63354 -8.472781 -12.9241705 -11.412957 4.4644194 -2.8031464 1.1111746 -10.396073 11.910429 6.0380187 0.9308513 -5.5946116 -8.896087 16.696562 25.838888 9.787463 3.8574011 1.9712645 3.118873 0.43516693 17.750599 -22.85945 -17.65317 -13.140971 5.352045 -15.280371 -7.369718 -9.552535 10.759235 -1.9613724 13.873602 -2.9810493 21.417374 -9.9520645 -8.504389 3.3232303 14.338055 3.422632 17.718237 22.927023 -2.6501293 -11.332918 11.950397 -3.59864 -7.089265 1.2808025 -14.094085 2.4905894 22.883976 3.3708022 2.504827 -14.087732 16.68734 5.3668146 23.07419 3.3014963 20.195139 -6.791109 10.943448 -17.969326 2.273983 10.050855 7.037676 10.561621	(14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA.
74426	-1.902752 2.5463061 -0.74288094 -0.7284796 1.2600225 -6.1478252 -3.169362 1.4013106 -1.5865573 1.2560291 3.250628 -2.2889194 -0.7550724 3.5030153 3.531256 -2.536642 -0.23561957 -0.6090751 -5.956007 3.6004295 -3.9680989 -0.97180647 -0.18656439 -3.1733668 -0.15193865 -1.7617774 -1.00888 2.9013665 -2.7615592 -1.3308344 -2.0764072 -0.13666457 0.49685645 2.209035 -0.38695765 2.8413963 0.5575013 2.275077 -0.76746327 -1.0714306 -1.6547546 1.7322572 2.136676 0.062886395 -2.4786716 -1.8238407 4.1594353 -2.298699 -1.1873282 3.1980577 3.3758671 1.565035 2.9771063 1.7232523 -1.9894526 1.0742978 -3.3454275 -1.2576071 -3.0756936 -0.70979685 0.75074434 0.011214182 -0.7233816 0.54077816 -2.209101 1.761449 -0.67972565 -0.71019423 0.22575426 1.4834752 0.73838186 0.98137224 -0.2516089 0.89235944 -1.4053067 -2.0193381 -3.657862 4.8559957 2.6043398 4.4272003 2.2837331 -2.0880427 0.3942917 0.34662232 -1.6804469 -1.4318764 -0.7332573 -0.6943772 4.140598 -0.12106365 -0.34894222 -3.719111 -1.4761876 1.6546884 0.99143344 0.1442878 2.1349015 -1.3314048 -3.181777 0.8690877 -3.4641492 -0.37985915 -3.3599796 -0.1300273 1.5168257 1.0278276 -0.8576216 -3.5693195 1.4569793 0.33988693 -3.8693278 -2.2199326 -0.95331216 -1.8751955 2.5738096 -1.2573445 2.0636606 1.6615062 -0.79977953 4.096533 1.6322949 0.028873406 -3.3946016 -2.9804623 4.789495 -3.271716 3.1730504 1.0215864 0.21468845 0.23037356 2.504447 -0.6338477 -2.1977937 1.9766481 2.1665578 1.7298303 0.6831851 -3.590436 -0.29474762 2.063946 -2.583544 0.49165958 -0.35279414 0.7999652 7.477219 -2.1971395 -1.4490403 1.1309448 -1.5818369 0.693811 5.9134746 -4.2152495 -2.6915257 -0.461904 -0.39999774 1.2459527 1.7856821 -1.1109644 1.6894456 -2.9442868 -0.6633426 -0.13298416 -3.0706778 0.82140434 2.120076 -1.0749425 5.7465477 1.1428895 -2.4342244 -2.2220454 1.9715955 0.046184257 3.5742986 -0.59074295 1.4171925 -1.2805507 3.712245 1.413197 -3.1517413 -0.85036623 2.5123506 3.0853095 -3.291829 0.10943674 2.164909 1.7109122 -2.6340108 1.0257394 -0.6448188 0.2069347 3.9414945 0.14200287 1.3556974 -0.02754207 -2.3557942 -2.5511246 3.3177066 0.46406183 -1.0923138 -0.6920724 -0.958797 -6.2613087 2.8823762 2.6307511 1.1369869 1.3378478 -0.34719956 -0.15469244 2.8906229 3.3170824 -1.8680904 2.4587593 -0.66932744 0.9640451 2.8279634 0.7103006 -1.4390088 0.040174887 -1.0940971 -2.18562 -0.43901718 -3.5595536 -3.8159564 -0.7439752 -2.7244911 -1.5025632 2.6340988 1.379053 1.4919654 -0.26078546 0.80940217 5.857183 1.7046808 0.21381998 -1.5607767 -0.7087008 -0.035144433 0.20982072 -2.1331089 -1.2313882 -0.16245586 -1.9767851 -0.9843418 0.17185321 -1.2217367 -0.7275189 3.1509469 -2.1837392 -2.7682881 0.6706418 -0.5234825 3.6977575 2.251608 -0.9300971 -3.0523515 -0.13052914 1.3897406 -3.03289 0.2218839 -2.0857024 -0.83456963 -1.3171817 -1.2762309 1.4179386 -2.7339945 -2.9578369 -1.4534936 1.6126708 -0.34894863 3.3973622 1.1581688 -2.0944278 0.36036855 5.4788136 6.330383 -1.3686161 1.5367585 1.0309844 1.8520145 -1.5904062 -4.1553226 -4.1697464 -3.155685 4.551169 3.9783258 -2.7174695 4.0070295 -1.0659689 4.247744 0.63681626 3.0282812 -0.77251536 4.5624533 -1.4030428 0.7134683 -1.9038804 -0.329327 -0.31340122 2.2212577 2.2158802	Phenyl hydrogen sulfate is an aryl sulfate that is phenol bearing an O-sulfo substituent. It has a role as a human xenobiotic metabolite. It derives from a phenol. It is a conjugate acid of a phenyl sulfate.
21580075	1.9823719 16.060522 1.2834567 -5.781326 -0.4106198 -18.476667 -10.942243 3.5068252 -3.1045673 13.821792 10.761665 -12.86042 -3.05895 7.9168563 5.138367 -6.2287726 7.160605 5.101816 -29.63288 7.3612323 -9.082195 -16.092701 -6.057781 -13.655265 -9.401769 12.397591 1.318 19.665453 -3.431313 -15.070161 0.8648033 -11.182667 -2.683952 12.832367 23.483713 7.1648226 -8.00999 21.53978 -1.6714146 6.069613 -7.85421 -6.5988183 2.9873576 -7.1716437 -13.971599 -2.0952857 -1.7711891 6.481507 -2.6273522 21.085781 16.874191 2.7955325 16.996996 5.8378887 13.694415 -5.231331 -1.8597125 0.8654953 -3.493485 -5.384119 3.4890413 -17.1906 -2.295685 17.442839 1.9418716 -2.1613896 5.7999334 5.9849467 7.511528 -12.424729 1.536179 4.502618 -12.91226 5.758871 0.5905574 -4.2660294 -12.13247 19.174526 2.8514106 6.758447 -8.8848715 -6.248308 1.275063 11.868515 7.5286446 -1.4063818 9.091608 2.9784763 20.348433 -16.602522 4.2812433 6.799864 11.435609 -2.8933933 -3.8018913 -1.6511608 4.56715 2.8567622 2.674652 0.26054847 7.367578 -0.9163897 -16.62818 -1.893463 -1.5111834 7.42007 2.2012758 -3.6704874 3.0107536 15.208621 -10.745326 1.9418354 -12.9883585 -5.3317275 10.204257 -1.4275419 -5.807562 8.083929 13.771429 13.783069 21.52766 1.8327179 -12.187514 -4.53121 15.494575 -35.700172 24.460278 21.003138 -9.098537 18.946974 18.001911 -5.448722 -13.177038 12.874137 25.446703 3.4121883 10.429192 4.9297633 22.735382 14.510554 -9.635646 -1.9093528 1.1060174 10.198255 26.68842 -20.80583 -8.762584 19.885023 -17.762413 1.4291065 9.968084 -1.4143776 -21.849493 3.0085623 -8.322433 6.124559 17.9966 17.676163 30.082897 -9.588698 -26.03024 6.47251 -11.232765 -11.58521 14.895896 -2.174681 23.223787 17.387074 -16.647825 8.102547 8.1060915 17.463367 4.007968 2.4369702 -1.5149351 -1.7086663 21.406776 12.898684 -12.271878 -8.136845 -1.7843931 6.2311726 -14.951347 -1.2052946 11.299881 -0.5780902 -6.4022965 0.5367529 8.016503 10.13532 7.1509895 19.348524 1.091001 3.5647118 0.075478256 7.285613 10.103288 11.1452675 7.4477353 6.2328534 -7.045524 -7.0684505 6.9568486 12.760261 6.729544 -6.9026637 1.3402004 -5.9478188 0.82105374 3.4411018 -3.6515594 2.7391722 6.91317 -17.053486 0.7447707 2.4128308 -7.1509533 -5.8707037 11.419526 -11.237611 -3.2760255 4.2533145 -10.836997 11.975794 -26.389309 -3.3368719 -13.159883 0.568096 -5.950976 6.223402 9.001316 6.5602846 -1.3066564 -11.288421 -0.40419635 2.377713 26.173203 -3.4018536 -16.107292 -11.444552 -5.7063074 -5.519251 -1.8253231 -3.6840067 5.2918344 2.5224037 1.4027903 -4.093792 -7.4698224 6.8045216 14.813594 5.0219355 -8.995304 5.678929 10.868183 1.0568589 15.603419 -15.660763 -15.002155 -6.3049564 -0.69008607 -12.083086 -4.006698 -4.439967 3.4669237 -3.0268242 7.450937 -7.548293 13.846042 -4.8225718 -8.017558 -2.4180698 0.4635599 3.4759939 11.37286 22.924562 -2.5749698 -6.983661 14.375004 -4.718724 -9.047831 0.064855084 -1.4283727 2.3151822 17.923822 1.6470256 -3.6703584 -6.613928 17.03949 10.883641 6.7362943 -0.33227152 22.41492 -1.9699191 8.462739 -15.764348 10.212065 -3.9927373 5.750815 11.514523	Arabidopside A is an arabidopside in which the glyceride moiety is acylated by cis-12-oxophytodienoyl and cis-dinor-oxyphytodienoyl groups at positions 1 and 2, respectively, and in which the carbohydrate moiety is a beta-D-galactopyranosyl group. The cyclopentenone moiety of both acyl groups is cis-disubstituted. It is an arabidopside, a beta-D-galactoside, a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol and a diester.
91825737	12.368201 25.871294 1.8784564 -7.906781 2.29209 -31.508783 -9.98219 12.578784 7.824685 21.447285 21.428686 -17.768766 -1.4593167 20.645372 9.79954 -5.486019 17.304989 -4.222411 -40.251312 22.251587 -26.009974 -24.90485 -27.957628 -15.881476 -26.21512 8.869565 6.197234 32.4425 -7.4863234 -18.858746 1.1212771 3.8271832 1.9112829 20.561035 30.657036 6.798228 3.930082 19.395401 -5.5386534 2.3988228 -16.612345 4.1997705 6.502598 -6.7970223 -17.65249 -3.7643428 11.177344 -3.270004 -5.214627 13.847568 25.128693 -5.3202 16.399452 7.4938364 19.73137 2.333439 3.3887618 7.2292585 -8.836779 -12.941009 10.9164095 -17.42314 7.2695985 24.689493 -10.234792 -3.6340787 7.8761215 7.245627 7.2624025 -0.9465736 -3.1592062 11.238119 -25.39718 7.0336084 3.9775255 -2.8714466 -21.403954 17.777441 9.213251 10.916052 -10.790724 -10.348399 -1.1855675 16.4852 4.685736 -10.343439 14.679528 0.5754125 26.724417 -15.556588 -0.49935406 -5.594256 3.7097433 6.773035 -8.514314 4.397779 11.753585 -2.0991085 -0.08135619 0.7719162 10.562465 -1.4997702 -19.087584 -0.80156946 6.743453 1.1464064 -7.0081816 -7.5793824 0.8273665 27.352762 -25.94711 -3.023882 -6.699878 -3.36524 20.14642 -8.885636 -5.187986 1.9822285 17.94487 20.137884 19.837774 0.9579094 -25.831951 -2.274729 18.860493 -30.593157 37.183464 18.095417 -10.992856 27.382565 14.950306 3.3140354 -26.151497 19.965473 33.61654 2.3060632 12.823296 3.1202166 32.348545 23.800392 -5.451055 -3.7719002 6.5771613 20.78122 25.672888 -26.526392 -12.303634 29.708488 -27.153023 3.986559 11.797691 -3.1721034 -27.57094 6.598394 -2.090069 2.1620603 22.821709 23.802835 27.75887 -16.032213 -18.841187 3.6491013 -26.888872 -12.5699835 -3.3191867 -13.106738 36.376064 11.813814 -18.3707 -6.153758 4.1463556 15.1445675 12.825714 -4.575801 -1.034594 -8.669562 22.178762 16.77386 -2.6584408 0.65927243 -1.4052384 3.6189215 -13.982319 -3.0584009 20.560722 1.444499 -3.3253064 -5.903903 4.23485 0.5139574 22.717113 16.422575 10.116102 -11.74749 -1.5908022 10.755234 10.5903 -5.2199974 -0.08552487 1.4288441 -1.3238835 -10.001541 18.703661 21.887718 7.6104007 10.238907 5.021068 -5.720286 13.856683 17.15251 5.1748185 3.0698218 -5.260544 -1.1308603 3.083247 15.908389 -2.6610694 3.9312932 9.107123 -0.72663325 2.4408174 -15.027584 -10.90966 8.24785 -12.021855 -16.825457 -9.947898 2.8631082 2.462479 4.2345314 -1.2463193 11.170999 -0.073155895 -6.2032843 1.9267033 3.8976088 19.505318 -3.4578056 -4.0921383 -14.730285 -0.56836724 -1.5530902 -5.1348934 -3.413667 6.51761 -1.5446028 -1.0480107 -3.9780674 -5.1817265 -7.1971483 16.03493 9.936266 3.4915814 4.124962 -2.4152012 15.531115 10.17565 -23.064064 -3.4732633 0.46024406 -9.883755 -5.8985004 -10.258181 -2.4848022 -0.49503866 -7.5334716 12.532869 1.4110175 12.543588 -7.2494044 -1.5750599 4.4843664 7.3087864 4.0122557 27.877033 3.2474003 -3.813644 -13.474613 -2.2145379 -4.2873464 -7.070712 -7.5430655 -6.317598 3.4032142 11.661264 -17.502192 -12.380034 -7.752043 17.851974 -1.0482869 14.289771 -5.9014754 25.05227 -5.931712 -2.3669798 -25.87796 -2.307899 5.2928524 7.470843 10.258725	3beta-hydroxychola-5,22-dien-24-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,22-dien-24-oic acid. It is a conjugate acid of a 3beta-hydroxychola-5,22-dien-24-oyl-CoA(4-).
145944425	-0.5958537 20.88594 8.960377 0.010625303 6.8167653 -44.693237 3.304579 3.6120868 24.07309 9.970645 -0.3005732 -14.495473 -20.258516 15.411116 9.128122 -6.9489126 10.159443 -12.985228 -55.99719 26.000996 -15.53811 -31.123192 -25.496151 -15.966627 -23.628874 10.389055 1.8535576 16.310896 0.1215781 -13.39931 3.2426164 -2.5459163 7.110841 21.265802 40.562386 -0.33689827 -12.058518 28.432383 1.1686096 0.54709446 -25.59311 4.324282 -6.4201665 1.449059 -12.342476 0.5444375 -2.3710895 14.026619 -2.2533326 43.05191 16.355976 -6.0471425 20.478266 3.5249617 32.67735 -2.4652615 -7.6371427 16.165033 -9.537933 -8.043481 5.8613176 -18.093134 4.473731 18.25468 -9.801477 -1.3722796 6.549388 7.654756 -0.19151878 -15.003738 1.6949265 11.921813 -22.28518 13.022876 1.0933559 -10.924009 -34.486954 27.664454 -3.5709634 6.8314233 -19.62608 -15.699309 -10.011397 7.1205583 9.510393 -3.6054902 21.698128 8.809298 21.116308 -10.468311 -2.863612 0.879401 0.6011003 3.8891912 -5.4569397 -12.38112 19.169231 2.7170496 5.096072 -2.3191936 23.42413 4.5209 -28.47838 -0.5520593 15.407973 9.256449 4.5865626 2.7075102 6.429085 15.196857 -15.997513 13.919352 4.6102486 -4.1657276 33.197414 -19.17779 -9.207389 7.7769165 23.617014 19.006138 25.529774 7.8210945 -33.57771 -5.779828 11.564903 -47.91957 37.495995 19.135517 -24.25176 20.177063 6.196983 2.4667466 -23.815826 35.08728 49.33835 9.1265135 15.727086 -4.093892 34.259975 27.775951 -19.226042 1.5639733 8.59199 10.508934 51.129406 -19.008986 -19.110281 41.7959 -31.69686 8.412127 24.226864 10.106846 -20.27727 6.702302 -6.532224 19.33458 41.937874 26.733793 44.549976 -9.627472 -38.709106 1.3638637 -22.528912 -2.8043828 16.363976 -6.6437654 62.43652 17.48017 -20.887041 1.7679666 19.448627 25.090033 17.429438 -9.372254 -6.9103365 0.48412547 32.931107 24.29584 -8.843843 -8.286102 -22.07567 4.9952726 -20.899757 -2.7611525 9.428221 -4.7128625 10.068661 -19.663782 8.903603 -1.5238415 16.333155 17.308388 3.0472336 12.861128 -1.2205427 18.312391 2.3534849 3.9590943 4.1596003 4.367162 -4.4595356 -5.452103 16.130804 29.586227 14.381205 -4.935206 -8.486778 1.4113665 -2.6447392 19.241745 2.6406045 -6.27972 -16.44378 -12.064346 -11.220815 18.547886 -6.670237 2.421617 14.748183 -14.586959 -7.419623 -4.2783566 -0.95060366 21.044615 -16.254406 -23.299591 -25.916882 3.154281 9.497466 10.319412 0.1873077 7.6133733 3.4480093 3.074167 -5.730973 3.5103874 31.630459 -1.182595 -28.522806 -11.584016 -5.6755567 -6.227916 0.12239532 -4.6078243 21.004982 4.8812494 2.4396374 -17.839302 -3.8709204 -1.346526 8.5525875 6.8971 -10.95332 13.40147 14.484796 19.645668 -0.12514806 -39.776165 -15.908165 6.4669285 -15.557153 -14.330582 5.6804714 -5.202943 11.727273 -11.741835 18.103584 8.269827 19.59002 -5.02853 -1.814663 4.167432 5.6789417 -3.963499 34.549477 35.207916 -3.5764773 -20.854795 15.040534 12.081222 6.1054444 -13.00453 -1.7247952 -3.5734177 23.807112 -20.625607 -10.255281 -9.980037 25.76545 6.306998 10.87104 -13.146045 37.06064 -3.296646 12.504122 -30.647839 -5.7388935 -6.2944098 17.822966 11.618642	Alpha-D-Man-(1->2)-6-PEA-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-beta-D-GlcN-O[CH2]6SH is a linear pentasaccharide derivative consisting of an alpha-D-mannose residue, a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannose residue, two further alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a glycoside and a pentasaccharide derivative.
10051843	4.571317 11.668634 2.5750706 -5.224769 2.3296585 -10.455339 -1.5907974 8.114537 -1.6132534 4.46809 9.104527 -7.584562 1.0432565 -1.0942105 -1.5559294 -4.600147 2.0183609 5.216117 -14.087977 3.9187586 -8.052467 -5.9518814 -2.8150716 -10.08125 -6.1200237 4.566143 -0.55591863 9.7224 -6.9547668 -7.3187695 -0.22827113 -3.7560246 -1.4588659 7.16989 9.855346 5.578862 -1.9710661 13.751823 -1.2088232 4.4778605 -5.566529 -3.2888906 -2.9514017 -7.5035563 -13.293846 0.363019 0.44000956 3.0526793 -0.92650485 5.404003 11.531441 2.4257896 6.242561 6.885312 8.800595 -6.6475654 1.2011517 -2.3670406 -4.765315 -5.548769 -0.7220206 -11.269853 4.9355574 15.594145 2.9097517 2.1826591 1.2982597 -2.4505377 8.361237 0.80235827 0.23318028 2.7389905 -11.300402 7.361515 -1.6277169 0.6782447 -7.308579 7.974141 1.803454 3.3955576 -5.528327 -3.487028 -1.346016 5.458374 0.7244374 -0.5009187 7.4726233 5.488743 13.925225 -7.420317 1.3468751 4.091489 6.0321083 -0.38359743 -2.141174 0.4010914 8.684933 -2.6955554 9.097857 4.438142 8.817244 5.800271 -7.560556 -2.3379388 -10.122603 1.8904986 2.2741227 -1.3832442 3.3711123 12.411718 -6.762396 0.77326787 -8.653305 -0.7641933 3.8906198 1.3888429 -3.1544075 2.2778149 7.2218704 6.7574496 12.346421 2.8034039 -12.449599 -0.73822916 5.148411 -15.860585 12.632149 13.504198 1.8469794 10.687213 11.487727 -2.7676225 -8.642698 8.773457 13.411158 -1.3725305 7.2717004 4.078038 17.052347 4.669039 -5.3221664 -0.08711448 -2.539416 5.9631143 15.063047 -17.57981 -3.8550847 15.022952 -10.895352 3.8828535 6.642903 2.2375078 -12.47374 1.7037051 -4.682203 5.4987698 10.848052 14.7918415 18.098589 -4.0383067 -12.81104 2.0967772 -11.122127 -6.9760365 7.070789 -3.0385954 13.331695 8.234054 -9.665465 5.6810775 8.257293 12.203724 1.3266499 0.534975 -4.254548 -2.2327728 18.64685 7.188477 -7.3710933 -10.408965 0.055275336 0.601899 -6.5303464 1.9509014 8.403487 4.39728 0.10457238 0.5301096 4.3985786 5.45651 3.702303 15.844941 1.7813082 -1.9273943 -1.2716558 1.6495461 5.3152933 5.3681216 -0.09414783 0.9892982 -10.638671 -2.8157737 6.942889 7.662716 3.8326764 -2.5387683 0.6456685 1.7899882 2.5767453 7.0071106 -3.3855426 -1.4714184 3.2331529 -7.0284996 -0.74251765 1.4673543 -6.468917 -0.07865709 14.094283 -1.5714834 -6.120249 4.34917 -6.4175215 7.7689304 -17.059504 -0.5510025 -6.246059 2.834314 -6.359361 4.039962 2.6824846 5.3228064 -6.2032924 -6.1450653 0.53710437 0.7422572 14.565717 -2.3396387 -6.7056265 -1.5013796 0.6552112 -0.035672374 3.4897401 -3.687418 6.481127 -0.043238327 0.49868172 -2.7842035 -1.6290065 5.2179437 6.7318687 -0.20730634 -1.0427507 -0.19263539 2.4843886 -0.5403999 4.9111156 -10.086598 -5.557082 -2.0764287 2.1707637 -6.312242 -0.2433255 -5.356495 8.72507 -1.731223 1.0456642 -5.478595 6.7797976 -5.7593846 -3.7012215 -1.0981419 5.427156 -1.8756621 6.749775 13.504805 -5.2469563 -10.27059 5.9876738 -1.2509567 -1.2621437 -3.1288497 -5.7988997 -1.6084918 9.206995 0.36897576 3.7379055 -5.43941 6.153001 2.1631937 9.966679 -0.6803113 8.560868 -3.560685 4.4936357 -9.144294 0.6329156 1.398832 5.759241 7.7719646	1,2-dioctanoyl-sn-glycerol 3-diphosphate is a 1,2-diacyl-sn-glycerol 3-diphosphate in which both of the phosphatidyl acyl groups are specified as octanoyl. It is a 1,2-diacyl-sn-glycerol 3-diphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycerol 3-diphosphate(3-).
25200943	-1.5226947 7.85475 5.163622 -0.85120857 1.690643 -22.074331 0.664934 -0.013433233 11.175039 6.159134 2.0988712 -6.2803698 -12.326332 7.4517083 6.029782 -1.8031652 3.7662938 -7.374623 -24.44103 12.35211 -10.279931 -15.267957 -13.974629 -4.9697704 -9.184639 6.3221045 2.084452 6.424723 2.914599 -4.750761 2.982834 -3.5624533 2.0961952 10.679901 21.867268 -2.6346931 -6.0514474 11.314179 1.900093 -2.1132758 -13.638414 -1.8008866 -2.9061854 2.1533556 -2.8214185 1.0517275 0.40540528 7.338762 -1.953398 24.613749 10.744283 -6.00118 13.365919 0.61576945 16.881098 -0.9939733 -5.9757667 9.460426 -6.651542 -0.6477213 5.2894855 -7.782041 -0.54172474 7.625826 -7.3763657 -1.6057683 2.5190759 4.9731865 -0.6908338 -8.799262 -0.6027838 5.139092 -9.924035 3.6162386 0.27817345 -6.93441 -19.728308 12.655245 -0.80061084 4.7032046 -10.698344 -8.632117 -4.1010914 4.975806 4.610121 -4.717242 12.593171 2.2042315 7.6103563 -1.6838642 1.4488288 0.927732 -1.8208337 1.6678739 -5.6262956 -5.5005407 6.9486213 3.507302 0.7641875 -7.569212 10.407128 -0.6778453 -15.535607 -0.63188034 14.242118 3.6463737 0.20817547 -0.43297744 1.6286997 3.5619838 -8.830391 5.383302 6.189502 0.84929955 20.155588 -11.851701 -3.2500465 3.5787542 14.783894 7.345154 13.42774 3.4522243 -15.530661 -4.1376066 7.1013803 -22.537365 18.718046 7.8953505 -14.379247 6.3231263 0.9157631 5.3590784 -12.318817 16.129154 22.877441 5.3679314 9.239271 -5.3083982 14.989947 14.442186 -8.2146435 -0.8267631 6.2813954 5.8769336 22.542915 -3.477396 -5.569372 18.0078 -14.243438 3.1037254 10.936704 7.9892793 -11.910192 0.3286797 0.4413502 6.986915 22.243681 9.845384 18.858385 -3.913339 -19.561783 1.704102 -8.301166 0.5090543 6.1172895 -5.168867 28.674332 7.729255 -14.348581 1.1536548 8.164452 12.417284 7.4131737 -4.4885015 -1.9216042 0.7118246 11.785759 12.116093 -0.74849653 -2.820032 -11.518572 4.5870624 -9.222164 -1.1759102 0.7181447 -7.270712 3.7220674 -10.793516 6.658981 0.6573796 6.1657267 8.921911 0.24764115 8.401927 -3.6234882 9.2787285 0.26476166 0.59081084 4.0222664 5.4592257 0.32001743 -0.65090704 7.2276945 13.587167 6.844441 -0.63329023 -2.3495653 1.4953455 -0.7964521 10.423675 1.9281682 -3.0665889 -9.142085 -5.054541 -7.3980107 8.22867 -0.9321973 0.7504658 4.4278827 -8.843035 -2.4141445 -2.316998 2.3192742 10.417798 -3.6126125 -13.245315 -13.6666155 0.69473076 2.6021647 6.901192 -0.43806732 2.208955 3.590106 5.27337 -0.63594306 0.13107836 12.981599 -0.5423815 -11.877981 -3.4953754 -2.8633277 -2.996621 -1.922691 -2.4058757 7.9965262 0.9459015 -2.8029735 -6.332628 -5.370394 -2.5118656 4.028887 2.3010557 -6.632357 9.132886 10.27821 10.5689 -0.94562614 -22.289433 -3.696289 7.045003 -7.3706613 -3.9573462 3.3741035 -3.4211488 2.9139786 -4.1515303 8.168704 5.643421 12.467212 1.2013056 -0.40911263 0.92766315 0.027002016 -1.1569905 17.581947 11.945829 0.77993476 -9.062522 5.833721 5.4908 2.9468627 -5.359413 -0.093885094 0.33109182 11.836879 -12.240198 -8.937296 -4.96786 13.689497 4.847693 3.190516 -8.072277 18.650597 -2.7653842 2.9047413 -17.931747 -2.5079424 -6.8459253 9.265708 3.0994697	Kanamycin A(4+) is a quadruply-charged organic cation arising from protonation of the four amino groups of kanamycin A; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate acid of a kanamycin A.
137333845	1.4088361 2.3084116 2.2546134 -2.379757 -1.0866987 -4.683671 0.82689947 2.9917195 -0.7882555 2.7983963 4.78572 -4.35951 -0.29708108 -0.8421477 -1.7065756 -2.7030976 -2.8439941 0.23811048 -2.6926045 1.7066458 -6.5344224 -4.428872 -4.791286 -3.0481699 -2.0919669 2.4709537 0.57630163 1.3016926 -1.4346627 -3.0693178 -1.7738109 -3.4611435 -0.17223197 2.0855803 3.2620437 1.4450381 -0.011688115 2.3728979 0.110077485 4.418283 -2.6844342 -2.9217293 -1.1917144 -0.44004062 -3.0051003 2.9810107 1.9348137 -0.20272298 -3.2672398 0.38036084 6.2429547 -0.8455528 2.2371178 1.9152023 3.6308632 -1.2083924 1.710421 -1.5405445 -2.9480817 -0.16459362 0.9062543 -2.0183141 1.8285767 1.8965858 -1.1838144 2.359277 1.5857679 0.2261365 1.3781346 -0.8880464 0.57948935 1.9626331 -4.4249225 -0.40494472 -2.2280686 -0.44296187 -2.920922 -0.9517658 -0.15115333 2.2620955 -2.1354945 -2.939628 -1.3697486 0.19246787 0.38628295 -2.408823 3.042696 4.157235 0.8413378 2.689992 -0.6007758 1.4161751 -0.2684687 0.17828928 -4.071039 2.013259 2.8241932 -0.88414633 -0.14947113 -0.29741973 2.4513018 1.9978837 -2.8523953 -1.4534272 -2.5457647 -2.0937924 0.30438247 -1.1903428 0.8084508 3.2786121 -3.138376 -2.2503917 -1.6892374 1.5512719 2.8387918 0.7015276 0.93968195 -2.0466907 2.9924297 1.0872903 4.5009785 -0.66463727 -5.298041 -1.1376128 -0.21722256 -3.1429317 4.6641026 5.1016603 0.6760963 0.9650924 4.291633 0.15668091 -2.9820151 1.4200631 1.7527137 0.33794352 3.0528095 -0.5717585 5.9217095 -0.78012085 -0.3525416 0.039505675 1.0488257 4.060462 4.5485024 -3.7838547 1.3266126 4.0109034 -0.8805226 0.96117043 0.62291574 1.6608324 -5.395954 -2.2254813 1.6591878 1.0532664 4.080792 2.665328 2.1029916 0.96301216 -2.8078213 2.2133784 -2.1909864 -2.9511876 1.0188708 -4.983392 3.5581985 1.2961136 -4.841276 1.9178154 1.2274648 3.573993 0.5124494 -0.9662148 0.35330117 -2.1517527 5.755388 2.6203458 0.6338439 -5.05898 2.5445147 1.2354242 -2.3688798 -0.5991007 1.0151793 -0.6830087 -1.9933155 0.8011888 2.638703 1.9910203 3.4186008 7.047574 0.2604944 -1.5953895 -4.3303022 1.1200413 0.9729724 0.72236425 -0.48691094 -0.26731327 -5.321294 -1.0145702 2.618223 3.8196955 0.69252086 0.25134167 1.6808689 0.94429415 3.1388824 3.759915 -1.1725557 -0.56630707 -0.9996347 0.10309115 -0.08694555 -0.2732845 -2.706355 0.60224825 3.386662 0.38087934 -0.8835969 1.0106578 -1.7213962 1.5599518 -4.391571 -1.9490988 -0.9465987 -0.89337677 -2.7531915 1.6349242 -0.7172823 3.6628487 -2.399022 -1.038506 2.7207873 -1.0076456 3.1591141 -1.7798439 0.796767 0.8083861 2.5015526 0.47121662 -0.68426067 -1.8543501 2.535759 -2.0828774 -1.1010844 1.9875338 -2.2755225 1.0074981 2.4953277 1.1904184 0.84456086 2.387723 -0.54475635 0.6315137 1.3746327 -4.648605 1.8332014 0.4883003 1.393621 -1.2149154 1.102363 -1.1000242 2.4344034 0.7855725 2.1719563 0.2672377 4.2579346 -1.2399603 -0.66790074 1.9230343 3.3919213 0.7159129 4.59389 -0.012641652 2.3396323 -2.1516776 -1.5030985 -0.899547 0.15917 -2.2529404 -4.595032 -1.1096082 4.3368316 -1.21165 -0.06715654 -0.37856567 1.0682073 0.17401588 6.123483 1.0393511 1.2405529 -3.5272021 -0.2355917 -2.590283 -2.3767316 1.5630078 3.8217268 1.1838102	Glufosinate-P-ammonium is an ammonium salt resulting from the formal reaction of equimolar amounts of glufosinate-P and ammonia. A glutamine synthetase inhibitor, used as a herbicide to control annual weeds and grasses. It has a role as an agrochemical, an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor and a herbicide. It contains a glufosinate-P zwitterion(1-).
86289184	5.47731 7.5658135 2.9147978 -9.915964 -0.09885192 -6.554352 -6.5841055 5.488135 -12.320247 8.591147 13.987937 -10.339296 4.950419 -2.0535827 -0.58778304 -6.2732105 2.258196 9.742759 -13.807098 0.08459393 -4.2666225 -2.946954 0.78236157 -17.367914 -5.184108 11.029906 2.063261 15.041602 -7.914891 -8.026656 0.08334216 -8.873888 -3.3199449 7.0977907 15.29172 9.811021 -4.1596994 18.301044 -2.1505125 10.916778 0.3281532 -16.057892 -1.6711768 -2.142716 -13.582552 2.8615808 -2.4964256 3.323911 -3.3410227 7.047273 12.052908 7.5908265 10.875692 9.563849 5.220019 -10.664221 0.11750292 -1.1158619 1.3464139 -5.2438636 -0.8526805 -15.309468 -1.4265733 18.53406 8.227945 1.2202362 0.2544907 -1.7045319 6.5292277 -10.8876705 3.5116298 -4.2362866 -6.116937 5.2947946 -2.9260805 3.4264057 -1.9892309 10.421922 4.2948775 2.248015 -8.019157 -1.0954497 2.846204 13.686302 3.069503 -0.4419087 0.6152321 2.2458372 15.745414 -11.226563 3.6640859 8.669923 11.156422 -3.9974775 -1.843516 -2.2652314 0.1915707 0.5506556 5.718777 9.561402 7.315327 4.651642 -7.7638354 -1.2251697 -13.932371 9.437296 1.5594764 1.6550158 7.67342 12.268276 -7.028098 6.786865 -14.88143 -5.0894327 -0.036757156 1.2905456 -6.725457 8.225499 10.080162 14.509946 20.923416 2.8400433 -1.548385 0.1896889 9.910257 -25.787369 11.14893 18.136625 -2.6887767 12.707323 16.572102 -13.176735 -5.5366373 4.0939665 10.598398 -5.6079035 7.356296 1.6680365 18.2742 2.2512872 -7.40638 1.5032358 3.289792 7.3354645 14.386666 -22.719769 -6.849431 15.9192505 -11.774047 -0.11681495 1.2127184 -1.8163383 -12.48922 3.270157 -6.4040484 4.291417 3.736691 13.806625 21.408306 -2.2792256 -15.769535 7.05785 -4.913801 -9.691977 13.66775 1.7770543 3.9986777 15.690222 -5.6871166 10.558573 2.92441 11.150928 -2.0205495 3.8078887 -1.4735332 1.4172678 18.22835 4.8073287 -14.437885 -13.81949 1.8581768 3.8669798 -6.057672 0.8677399 11.234884 5.02248 -4.943747 -0.8576766 7.613609 13.005344 3.0632539 18.1379 -2.3916905 -1.5659791 0.59224254 6.221446 5.203126 8.954547 9.143173 3.2587125 -6.0949473 0.96114546 4.4917507 2.1895022 4.0947433 -11.08143 1.4944539 -3.651958 2.2503586 -2.030279 -7.487095 1.5876068 10.279264 -15.238638 4.1776795 -5.639731 -4.6226826 -7.887553 10.82251 -6.295815 -5.854475 12.433388 -9.09876 6.12769 -26.794245 5.974224 -9.593977 -2.450975 -9.235384 9.942515 3.5375502 2.4811153 -5.257892 -7.361404 2.8745775 0.628157 16.952831 -2.4956412 -8.839176 -3.2208898 -2.548594 -4.1093855 3.6939418 -3.776577 1.9255217 7.0427675 0.6715715 -0.82521844 -6.471774 16.354256 11.777378 -0.0862263 -2.2425704 3.4995627 4.583635 -6.6503696 12.535217 -8.170974 -12.801844 -8.798662 5.2856708 -7.9698014 -3.3139107 -6.568118 5.7299013 1.8245764 5.5405707 -9.364173 12.810866 -4.0841765 -9.210038 -4.430119 1.7949877 4.783547 -2.7982621 18.536772 -2.9618769 -1.438771 11.420937 -8.112585 -10.06686 4.0946736 -6.185889 -1.5681481 12.080346 10.213228 2.8713336 -4.7480373 9.811242 10.8071785 10.457073 3.975588 7.512923 -0.15563488 6.336734 -5.4355574 7.0649753 0.58244884 4.0637927 5.019324	(17Z,20Z,23Z,26Z)-dotriacontatetraenoate is a polyunsaturated fatty acid anion that is the conjugate base of (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid.
146170836	-1.6905205 6.0165453 -3.1900926 -3.9738026 0.8670508 -8.533981 -6.409986 3.9417229 -3.571199 1.9432355 6.736465 -7.881154 3.179468 10.103697 4.9205523 -2.123043 2.9189148 2.2805195 -10.055569 3.280824 -2.8723435 -4.6201878 -0.6670658 -6.5522804 1.6601641 -1.585101 -0.73129755 7.903032 -2.9448 -4.245074 -0.870879 -2.7042835 3.7974882 1.8085951 0.56234413 4.5541806 2.0614867 1.2779255 0.18149263 -0.5806656 -1.8932884 1.2002889 2.627862 -6.237674 -0.2195605 -2.6833663 7.656016 -3.3036013 -0.7575885 2.7313013 7.094073 1.1216005 2.514277 4.067506 -3.1787872 -0.27231053 -6.5598807 -6.10108 -2.3275385 0.5164029 -3.1043081 0.14074671 -3.4787273 -0.6725457 -0.010125235 2.5829644 0.8551097 1.0657256 -3.5300887 3.4124863 3.057601 0.3538896 0.16678056 0.8400398 -2.0725636 -3.5399976 -6.631122 8.973227 8.972761 7.9356246 3.12276 -4.638792 1.6972642 -0.44753933 -1.300903 -1.5193455 1.4097052 -3.402822 8.853956 -4.4328084 -1.4923708 -7.4022956 -0.09678676 -1.2235973 -0.5776695 1.3718228 1.5308262 0.39087635 -7.9495564 0.54028934 -0.7141938 -6.73823 -8.257156 -3.1307223 5.442772 1.4656343 0.16234927 -4.2420726 2.8218744 -0.68596274 -3.638066 -3.733455 -3.5340855 -3.5235007 7.883443 -2.7841017 3.2472441 -1.6426055 2.5325055 7.3399487 2.2449064 -1.5797046 -5.328751 -1.6718515 9.154833 -7.536838 4.001191 6.907383 -0.42552352 1.4453746 4.3944607 0.14544182 -8.026902 -1.6609279 8.93803 5.5203924 -1.4312285 -5.5158987 2.601807 6.1845236 -0.92288125 -0.092753686 -1.1305934 4.343383 10.138732 -6.2000804 -1.9039212 1.8742735 -6.491262 -0.19485506 9.904911 -5.3107553 -16.008926 2.3069296 -2.8511357 0.041828513 3.956761 0.083297044 -1.5923327 -7.75641 0.04896389 0.9844341 -1.8256302 -3.3067296 8.036745 -2.1232085 11.183342 3.9899497 -2.2354226 -5.3378787 -1.4033321 0.9266212 7.43172 -2.6362727 1.6089162 -2.6645117 4.710798 -1.5039289 -3.6205978 3.9646878 5.450101 -2.1616094 -8.94109 -5.2447867 1.713697 -2.0349011 -8.394473 3.157293 -1.521807 0.14499265 7.471847 -0.63348025 0.06723489 -0.19766983 -6.985216 -1.2319775 6.0032234 -2.2435873 -0.9597007 -0.98668593 1.4006424 -11.98088 1.2833796 2.7259314 1.9836533 0.6062902 0.006532982 -4.539227 8.164044 1.6257808 -0.14951235 8.299368 3.239053 -0.026390634 4.5027466 0.8681008 -0.8718141 3.2246935 -0.07043424 -3.4748003 2.598987 -9.446791 -6.648565 -2.435038 -7.2537804 0.24320556 7.6121407 -5.4586234 1.7078696 -4.704895 4.044551 9.190598 5.4913435 -2.6516619 -3.174134 -1.5532248 -3.9486482 0.45015678 0.96873766 -3.0569873 -0.32440564 -7.0422134 -5.681281 0.3058806 0.67227113 -3.1899552 3.5265603 0.5719993 -3.3864217 2.3015184 2.4826922 7.7474155 2.4133916 0.94860387 -3.5431774 -0.8192902 4.8585424 -4.0979896 -0.7575324 -7.859385 -0.16852191 -5.8169894 -6.070968 3.002941 -8.610928 -0.28897917 -0.17313391 2.011807 0.7755536 4.571627 2.7546334 -1.9856031 0.5762487 11.385553 8.461648 -2.7479126 5.2446384 7.53435 0.8814844 -1.4198757 -9.849863 -7.99819 -5.4701977 8.429951 4.3689995 -4.6777153 2.884578 -0.49918297 7.2951994 1.8214155 0.24036193 2.9585865 6.6815066 -1.930372 3.7325091 -4.556086 4.531154 -0.5638393 1.7202774 4.930633	Isoaspulvinone E(1-) is an organic anion that is the conjugate base of isoaspulvinone E, arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is a conjugate base of an isoaspulvinone E.
25229562	-6.0074344 7.4818873 4.5362544 -1.7223114 0.78986037 -25.994349 3.7662401 -0.5868241 15.080957 7.0105386 0.7620323 -6.1011233 -10.721336 3.7321343 5.8436356 -3.4649642 6.6604114 -13.206955 -29.427485 14.258536 -7.5895987 -22.52155 -15.750847 -7.5528097 -10.188617 2.2587774 5.8688745 8.453265 1.7508177 -10.296256 3.6107314 -3.6618195 4.401543 12.298361 20.166443 2.737407 -6.868478 13.9230795 4.9425597 1.5273595 -12.756637 7.4847827 -1.4154258 1.5527879 -5.3556952 -0.6038558 -0.7182805 9.723252 -2.2024937 28.019817 10.791333 -4.0480785 14.09386 4.2434177 21.538439 -0.71849394 -4.255769 14.377624 -4.131396 -3.9474916 7.8247776 -9.244825 3.8177738 6.659348 -10.227901 2.1978207 8.211705 4.463378 -0.329945 -8.829616 2.199037 6.2813506 -17.61784 4.53759 -1.419279 -8.581097 -24.382029 13.05811 0.10619864 3.283272 -15.771582 -10.764451 -8.747693 4.923328 8.789353 -5.0919013 11.51457 3.7669673 12.351473 -3.5642984 -2.9384282 1.2604122 0.51196206 8.752616 -3.9088926 -4.5286613 13.403065 2.7874532 -0.6905367 -5.0210013 13.600196 -1.0123255 -19.091858 -1.7259169 10.611073 3.6175137 -4.2106147 0.6553792 2.4739592 9.580628 -11.315056 6.9369745 2.0959952 -1.7940301 18.867228 -12.969078 -4.59661 9.077699 13.031304 11.387641 11.129687 4.109134 -13.673854 -5.44354 10.965322 -24.960197 23.659906 12.245346 -15.664516 12.677696 1.1728773 8.628807 -19.831741 24.211256 27.382532 4.389266 5.153853 -4.604855 25.39797 18.645924 -9.085475 -1.1705956 3.719152 7.8721867 29.80367 -13.828327 -9.663075 23.10422 -16.991472 1.6914794 9.874056 5.230144 -14.284774 7.248757 1.7598062 5.424051 24.48574 13.710309 28.138021 -6.3990993 -26.722906 0.45939076 -13.705537 -2.1569881 8.319402 -4.5183125 35.479515 12.1777725 -17.168858 0.82856417 10.92774 15.301209 12.238661 -1.6116438 -4.2673407 -0.9098206 21.540064 20.497986 -5.62122 -4.5261807 -12.570845 2.4961164 -13.467454 1.716709 1.865607 -3.608919 1.6626942 -9.615173 4.915826 -0.3757693 10.867242 6.845805 4.657663 7.528345 1.3626394 9.210332 3.4479473 2.2802086 3.6545177 3.292746 -1.5614235 -3.6974876 6.791519 18.159016 5.3068013 -1.64536 -0.36373556 0.6624045 -0.4581889 9.469559 2.7532094 -3.7241776 -8.222659 -4.3037653 -5.8104615 12.50074 -4.825204 -0.81613225 7.3220887 -6.1638684 -1.7473425 2.6672022 -4.2230473 13.238286 -6.4989367 -10.935245 -12.650192 6.101974 3.4718537 8.598538 -1.2573471 2.9526868 0.88131183 0.4671972 -2.1681244 3.0100691 12.243468 -1.4569778 -18.81734 -8.609723 -2.4601285 0.1356024 -0.23605713 -5.4185324 10.465915 2.1260936 2.8075612 -9.212433 -4.6832414 -2.1813703 5.574126 5.1732965 -7.1436257 7.80216 6.3566236 10.34038 1.3012099 -18.583815 -7.5356674 3.9927156 -7.3991594 -9.441698 2.254293 -2.8093371 2.5200374 -4.7084694 9.020233 9.335078 15.09174 -4.6268353 1.1958625 0.5814618 3.7393801 2.9764247 19.19872 17.75339 -3.5369766 -8.660967 10.750735 9.815748 -2.0613356 -1.5743372 4.995825 1.1376128 13.249445 -12.465936 -6.5639396 -3.55677 15.93093 4.20616 10.836266 -10.097317 23.774807 -3.2341158 5.492959 -22.69199 -4.3540745 -3.945773 12.043609 6.2886167	Beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc is a branched amino trisaccharide comprising an N -acetyl-alpha-D-galactosamine residue at the reducing end, to which are (1->3)- and (1->6)-linked two N -acetyl-alpha-D-glucosamine residues. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
8949	1.3468579 0.24704021 2.170337 -1.384905 -4.505972 -5.4438405 1.4463978 2.5282123 -0.10758194 4.798514 0.5736455 -1.0824075 0.3329385 -2.738261 -1.5213786 -2.224616 3.60111 -1.3379246 -3.3332014 1.8698957 -5.1570415 -4.1803417 -1.2315536 -5.886405 -2.1828196 1.8701808 2.633775 4.27148 -2.2974932 -3.7108774 -4.0863137 -2.6388698 1.9818499 4.5746193 1.3059456 2.7668111 1.5238384 4.4830403 -0.054397687 8.142709 -3.3224468 -1.2959046 1.24094 -0.11349694 -3.3199337 2.0408666 2.0339997 -1.1705037 -3.1671894 0.5944475 3.9267597 1.1792717 3.4727635 3.3345766 3.852433 3.6836638 1.9210105 -0.52969 -0.7577561 -1.2956284 2.886725 -4.231522 1.0893395 1.9723334 -1.0451568 0.5633209 2.3585508 0.7861995 2.2797592 -0.8325411 2.333807 2.8202481 -5.0568466 -0.29076317 -2.5815632 -1.293832 -1.5563638 -0.7565775 1.0249006 0.81202173 -1.3108184 -3.961975 -0.7647261 0.40351748 2.4356914 -1.7595515 -0.7363665 6.2774096 -0.48076987 1.5467651 -1.5643021 1.4542179 -0.43992275 2.470346 -2.8072906 1.2153544 1.7692089 -0.77273047 -0.960304 0.08805354 2.8671615 0.10527976 -1.6328303 -2.0141473 -3.0733805 -0.8902634 -1.9938259 1.1003506 1.9652827 3.1720185 -1.6649699 -0.059946105 -3.8141787 -1.3160567 0.6794531 0.35704082 1.0227903 -0.0054160357 1.4098843 1.4151223 3.1142359 -1.2793891 -2.5298505 -3.3502352 -1.6834214 -1.9434738 2.915263 3.6575751 -0.91705453 3.167689 2.5218909 -1.3858963 -4.0300903 1.5754056 3.3889167 1.8545071 1.8867347 0.36820334 8.480464 -0.11716717 -2.937261 -0.3154389 0.33758518 4.9832306 5.1136646 -6.3433394 -1.193329 3.258989 -0.48367605 1.6692886 0.57051146 -2.5567298 -4.456068 0.01854037 -0.6034126 2.2315927 4.156991 2.2051518 4.2141995 0.7273036 -5.6681433 2.075173 -1.8649873 -3.317507 -1.2896482 -4.1840286 6.052701 3.7577436 -3.463327 1.3706704 1.0892347 2.559613 2.5873742 2.1784253 1.5075169 -1.9253596 6.0129366 5.132678 -1.0429866 -2.2943695 4.574555 -1.8280653 -3.5519118 1.1806492 1.5772675 -0.21281517 -3.6647701 2.6537645 0.9707614 2.2473967 5.7753386 4.3285074 2.0600932 0.116577744 -2.3376749 3.7057238 3.9988406 0.94956267 0.07961673 -1.4614853 -6.043511 -1.6251377 2.9262822 5.1080766 -2.5324593 -1.8122115 2.7147138 1.0352046 2.340444 3.0287433 1.0871886 0.6310978 0.22143081 -0.5944098 3.77168 -0.42729348 -5.394746 -2.293466 3.7591224 1.2072625 0.3106195 0.35505703 -3.1582105 3.5780811 -6.027433 -3.118216 0.23682064 3.485563 -1.2964658 -0.87240124 2.355542 2.7619112 -2.715918 -0.4958761 0.8931113 1.3284289 4.0400357 -1.5510337 -1.7598331 -0.19164485 2.7382722 0.7754381 -2.2199514 -0.54516816 2.3474777 -2.3984365 0.15404814 1.6367983 -3.2124963 -1.015237 5.481905 3.273636 -0.996477 2.5774982 -2.3332784 0.27528307 3.3439472 -2.5215542 0.054716505 -0.78178084 1.5419601 -2.1355271 1.0904037 -1.1892972 -0.17315835 0.43795085 1.5567374 -1.4592451 3.0547395 -1.4924208 -1.527317 2.5084734 5.513934 5.0866685 3.8605938 -0.1925395 -1.0040494 -1.441074 -4.665228 -1.4582958 -3.9620895 0.15886262 -2.9456298 -3.4931417 2.6767206 -3.1106553 1.0996166 -1.7279687 2.4020042 0.3731823 8.653919 -0.93295884 3.8877466 -2.9284203 -1.7766494 -5.0524707 -0.49879754 2.892412 7.1718197 1.935086	Magnesium citrate is a magnesium salt composed of magnesium and dibasic citrate ions in a 1:1 ratio. It has a role as a laxative and a food acidity regulator. It contains a 3-carboxy-3-hydroxypentanedioate.
90658306	11.24499 24.462837 1.605103 -7.6408496 2.7856572 -30.373165 -8.184926 13.349446 8.702944 21.433792 18.90442 -18.477068 -2.914779 19.71814 8.624654 -5.6951118 16.413786 -4.74565 -38.84296 20.725916 -26.628508 -24.9523 -28.56137 -15.58907 -25.006802 9.36318 5.4818716 31.336779 -7.3126984 -18.962082 0.8879949 3.696918 2.1451294 20.489157 28.458706 6.2602882 2.430724 20.632435 -6.0964046 2.9471145 -17.41427 3.8887281 6.7798214 -7.1276445 -18.906828 -4.1742716 11.316816 -1.9518843 -4.5596128 14.8907 24.112154 -5.018649 17.09713 8.077087 20.568619 2.0404234 4.256549 6.2643347 -9.076777 -12.651234 11.29143 -18.684937 7.92054 24.662605 -9.93426 -3.8548825 7.897861 6.156176 7.0939956 0.77307975 -3.9843698 11.120218 -25.200987 7.5256033 4.2263603 -3.4162753 -19.792667 17.08631 8.841311 10.019364 -10.403 -10.764317 -1.626943 15.642054 4.9144635 -10.024497 17.166237 1.9293932 26.981768 -14.895672 -0.73493356 -4.687448 3.7648098 6.449391 -8.358919 4.8202157 12.137831 -1.7306536 0.8899817 1.1903455 9.902416 -0.44785222 -19.814066 -0.97249824 5.6619654 1.0658817 -6.854642 -7.243867 1.0501732 27.960003 -25.6672 -2.4568374 -6.0404944 -1.9911094 19.468933 -8.750082 -3.4178314 0.83587456 17.774063 19.8764 19.415638 1.8544154 -27.742243 -2.3550956 17.749016 -29.72106 36.56044 17.900217 -9.858417 27.893707 16.228611 3.6870818 -25.90841 19.942818 33.660534 2.5811346 12.522962 4.1273594 33.25848 23.091915 -7.2938223 -4.0674148 6.2734323 21.138699 26.06868 -26.137318 -12.059495 29.477358 -28.030754 5.279064 12.5196495 -3.1249638 -28.227531 6.5746627 -2.3494344 2.8561199 24.965237 24.091825 28.200684 -14.939283 -19.69317 2.5706606 -28.302452 -13.286442 -3.9230614 -13.593717 36.538815 11.461706 -18.951017 -5.6241674 4.9411764 14.108798 13.374649 -4.6128426 -0.67358065 -9.325653 22.554169 17.923779 -3.9319618 -0.635688 -1.0526066 4.1052613 -12.784229 -2.6048398 20.790962 1.9976965 -2.2679741 -5.1167645 5.304007 1.3770928 22.460577 17.01168 9.3456135 -11.525639 -3.0494647 10.018956 9.205975 -3.2607245 -0.5611114 1.1897492 -2.9704797 -10.763121 19.461174 22.851004 7.7893057 9.94015 4.9201555 -4.386627 13.316165 18.406126 5.270985 2.5447347 -6.3059893 -1.5564728 2.5860953 15.913824 -3.8397558 4.8245616 10.420791 -1.126344 2.1794593 -15.627774 -11.202434 8.378786 -13.146848 -18.06017 -9.715057 3.2816856 1.6966114 4.0330544 -1.1753755 10.248364 -1.4862535 -6.1656322 1.8935121 5.178809 20.822046 -2.6330204 -2.7192476 -13.51315 0.02492699 -1.157946 -5.3681836 -2.9059358 6.5471997 -2.5146315 -0.012700845 -4.020406 -5.108576 -7.7223835 16.742905 9.638172 3.2123263 4.200892 -2.8457913 16.498402 9.726134 -23.656895 -3.9904633 0.7825887 -9.879672 -6.4220386 -9.369665 -1.9016737 0.46528068 -7.759464 10.899385 0.51578796 13.122079 -7.69669 -2.0388074 4.6997833 7.9842577 3.985509 29.446465 2.900845 -4.640036 -15.090754 -2.397933 -4.447357 -6.8979187 -9.09539 -6.419044 1.8375989 12.865671 -18.730904 -12.164843 -8.099369 18.362627 -1.7264087 15.483543 -5.6567626 26.200054 -6.0783195 -2.0868368 -27.425508 -1.5408914 5.2320495 8.294437 11.233537	3beta-hydroxychol-5-en-24-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychol-5-en-24-oic acid. It is a conjugate acid of a 3beta-hydroxychol-5-en-24-oyl-CoA(4-).
136274446	2.9940467 31.453848 -1.3493407 1.5118443 9.719655 -39.961964 -7.2442327 20.573477 24.6155 9.323672 13.382107 -27.544804 -9.396616 34.09799 8.062712 -6.8961625 9.35365 -4.4679112 -56.159683 22.236137 -22.071463 -23.080225 -31.818438 -11.760269 -23.179586 1.3010336 -5.630115 17.936964 0.45367903 -18.405424 4.7564373 4.38857 10.381799 16.17338 34.37205 3.3422992 1.7915968 18.068497 6.115922 -13.042989 -12.428298 7.766853 -9.172545 -9.889044 -19.22061 -0.119067326 7.257985 5.2699876 3.8596346 14.489945 24.310593 -8.648017 12.713452 15.660079 20.930471 -10.099235 -3.4068992 -7.1087723 -18.173996 -13.140785 2.612438 -7.6736784 11.805805 14.038488 -15.150284 0.88743323 3.8936 11.889346 3.5823746 1.7238551 2.9766078 4.845414 -26.141525 4.5956774 -2.836817 2.3525486 -25.38865 25.053907 9.474889 12.619266 -8.682395 -18.310041 3.9189208 12.767501 -4.364973 0.1423506 22.798105 10.26004 16.177174 -19.502058 -8.340553 -7.091673 7.085149 -0.7278137 -10.578549 -1.3731357 16.480026 -3.954163 2.0224218 -2.2261765 7.009698 3.5116978 -28.168438 0.486632 15.393364 -4.1859303 14.159551 0.19412968 5.221164 21.382479 -18.81481 -2.6227677 -6.4527936 -7.395698 32.596497 -9.522616 -0.16811045 1.0440214 27.64158 19.218134 25.229605 -2.4588447 -45.566116 -4.430539 20.856005 -25.568045 44.95757 14.522277 -7.922662 25.442554 11.250761 5.779797 -29.681606 28.127834 51.158627 6.180026 17.785763 -1.885062 31.59245 32.734695 3.0372193 -10.810933 8.319621 20.512985 40.40944 -9.960432 -11.372384 39.688416 -32.941216 2.8154652 27.688154 4.804458 -46.70392 -0.98912865 -8.693993 8.7587 37.66369 22.245916 26.163465 -19.05124 -14.357547 -2.5136096 -38.71479 -8.725123 10.215789 -23.39798 55.36388 14.965787 -13.977448 -6.822953 9.272524 2.1657333 25.927296 -17.285557 6.033922 -5.530031 21.648722 4.5804005 13.201091 11.667946 -8.641439 -0.9120681 -4.164633 -10.309328 23.345905 -11.17879 0.39574835 -8.356114 3.119562 -15.629559 28.835163 5.3020205 1.8938199 -2.8617375 -10.980804 12.787839 -2.7636056 -13.177407 -8.111836 -3.3279288 0.12012005 -16.673183 16.442278 22.292246 12.858406 11.119542 3.6108434 -15.236643 15.766663 17.65996 9.795101 10.79505 -3.9801137 18.343565 1.0566915 21.09088 6.183066 15.097781 4.787387 -9.545444 -7.1468053 -38.764256 -10.734243 5.628037 -17.349937 -22.81626 -8.393452 -14.6238365 11.774885 -11.651346 -4.254201 14.753065 -0.8926474 1.7145964 -7.9049063 1.4129463 24.882084 -2.1076179 -2.7386866 -7.594259 4.402826 -17.594149 -12.225887 -3.4695096 13.905177 -3.5939538 5.2205114 -12.597873 -0.31369206 -5.0868893 15.880144 10.934242 7.002261 5.5080485 2.428658 20.592188 -3.617201 -36.006332 -10.159206 -3.938945 -11.434717 -9.763001 -6.583342 8.888933 0.21976466 -6.3538184 7.719719 5.373322 3.5845525 0.022040509 4.373401 13.562899 11.268886 -8.8065 32.832264 11.034039 8.68787 -18.328224 1.6560259 4.478443 7.509855 -17.321259 -6.0686893 1.37746 11.41916 -22.55655 -4.590231 -13.132984 10.702068 -11.038009 4.461864 -9.714574 26.812723 -10.580476 3.9473732 -17.627687 -9.009411 2.8173213 0.24430385 8.010062	Poly(guanylic acid) is a polynucleotide comprised of guanosine units connected via 3'->5' phosphodiester linkages. It contains a GMP 3'-end residue, a GMP 5'-end residue and a guanosine 5'-monophosphate residue.
91856815	-5.35986 10.95579 6.20149 -5.8872633 -2.158522 -24.870554 0.06629045 -0.15499315 8.991219 4.5591197 4.1932354 -8.256174 -10.521884 5.407506 3.5549214 -2.7296617 4.018669 -9.9168825 -28.402746 13.206662 -9.818749 -17.842518 -11.975566 -8.201045 -9.501182 2.740316 5.115766 8.000088 1.1153588 -10.115783 4.648205 -5.923861 0.9214492 10.879817 18.985746 4.1850877 -6.4581747 12.672836 1.3963511 2.4069808 -10.621659 2.5552595 -3.3311758 -0.8849674 -5.6165195 -0.21368095 -1.1399201 10.473035 -2.075442 24.870369 10.639761 -1.5953871 11.259727 2.8545687 17.218607 -0.5812692 -0.119526565 12.163599 -4.7163987 -4.81326 3.6940734 -10.544567 7.035866 8.702015 -8.562288 1.8305026 8.410655 3.23403 -1.4481521 -5.931842 0.84666723 8.064082 -12.85925 3.635371 -3.9692528 -5.897567 -19.082434 11.510232 -0.33773327 4.861055 -13.613261 -8.611713 -5.5958376 5.655063 8.318254 -5.9207807 10.95598 5.700652 14.181998 -2.3614593 -1.9627702 -2.2746084 -1.006015 5.4767423 -0.60255724 -0.9708178 7.580691 4.872553 -1.8390756 -2.333338 12.347586 -0.094656445 -15.127462 -4.362542 6.913576 0.24778219 -5.4136252 5.4154572 1.5412076 6.1485715 -9.465393 1.6117086 -0.29641044 -3.0173485 16.08691 -11.340539 -6.44857 8.805035 10.836833 10.99088 10.23305 5.882084 -14.367659 -2.9846888 7.7688437 -20.732817 20.046633 14.474844 -13.261569 9.171624 2.9561331 7.7694936 -15.993302 19.282137 23.689236 2.2397552 2.3260944 -3.827803 24.490435 12.619052 -10.402133 -1.7311858 4.5983276 8.382426 27.188976 -15.016425 -7.473801 19.166807 -14.836033 2.0838137 8.689446 4.32176 -15.015111 6.7748604 1.852869 5.4530168 19.980354 12.7797 24.269396 -6.190109 -21.680914 0.04876733 -10.1021185 -4.850875 7.134 -2.5854259 31.58964 7.4848747 -12.079737 3.8984003 7.712096 15.037884 9.508492 -3.3857725 -5.3880677 -0.2763059 21.21127 19.815248 -7.7239914 -9.43007 -10.088769 0.7220189 -12.553407 4.2184668 3.3437438 -2.2719755 3.0247202 -6.5873957 6.706113 2.252093 9.808405 8.541613 2.8323567 3.9884617 1.5794991 7.5474353 4.2654543 3.2372894 3.1268404 1.3731177 0.06270036 -0.42160162 7.262425 14.952902 6.8745284 -1.8400576 -2.3168323 1.1594734 0.995061 7.7639203 4.558239 -3.8842757 -7.4367085 -3.4396114 -5.932586 11.327299 -5.0563483 0.7516039 8.656183 -6.082719 -2.5512369 2.0260246 -1.8200511 12.149338 -8.245646 -8.000736 -10.904455 6.4968843 -0.09261124 9.444338 0.33382797 3.1801226 -0.9583232 0.8930278 0.76974785 -0.9286951 10.931149 0.60530335 -17.451881 -6.5891247 -1.3719592 -1.0474472 1.0426247 -5.4860163 12.877522 2.954281 -1.2967694 -7.5663595 -4.90242 0.8623818 6.802373 5.37223 -4.487204 7.3404307 6.616671 4.1154075 2.5491402 -15.075458 -5.9014897 5.1975617 -4.4979925 -8.97004 3.0322132 -1.8888202 2.8830688 -2.878909 8.1003895 6.5734706 13.517128 -6.430253 1.0731927 -0.20493567 -1.1208743 1.4521248 19.3871 17.880342 -2.9384093 -8.504793 7.5680995 6.8996058 -1.7817411 -0.40251106 3.3201015 2.1402645 15.603415 -8.7758465 -6.5662208 -1.7903222 15.229999 4.501426 9.734835 -6.8332143 21.627316 -7.603302 3.3123682 -20.31309 -5.556755 -2.79597 11.445229 5.5615764	?-D-GlcpNAc-(1->3)-?-D-Galp-(1->3)-D-GalNAc-OH is a glycosyl alditol derivative consisting of 2-acetamido-2-deoxy-D-glucopyranose, D-galactopyranose and 2-acetamido-2-deoxy-D-galactitol residues joined in sequence by (1->3) glycosidic bonds. It is a glycosyl alditol derivative, a member of acetamides and a partially-defined glycan. It derives from a N-acetyl-D-galactosaminitol.
80668	-0.7744387 1.0256933 -2.62176 -0.09973614 1.1487821 -2.5574925 -2.2073793 -0.004027847 -2.247157 3.1440878 0.62338144 -3.502418 0.34115636 -1.8251076 0.002364402 -1.1936886 0.6337903 -1.6697176 -4.081893 1.3579645 -0.2828617 -0.14544976 -0.5785083 -1.5837398 0.34541675 0.30386615 -0.57268703 1.0280071 -1.5596576 -2.143644 -0.89587575 0.7587395 0.3267496 1.5612352 1.0285753 -0.44538364 -2.9092982 0.40370274 1.309161 1.2914538 -1.7207443 0.80393255 -1.6826528 0.92755204 -2.055919 -0.6859013 -0.4501181 -0.53414047 -1.312428 1.0815772 0.13061681 0.017834619 0.5524523 0.3334472 0.87824345 0.13553584 -1.2694845 -0.537126 -1.1711419 -1.4238653 1.2414749 -1.0646875 1.2189692 0.016793579 -1.2528416 1.6278703 0.84006655 1.0778552 -2.048488 1.4031898 1.9703294 1.2253065 -3.2366986 -0.5444808 -1.0599923 -1.25448 -0.99088174 -0.50665474 0.7816651 2.6253128 -1.0523002 -1.7471538 -3.2060392 2.3780158 0.5235684 -0.75129855 0.09581704 0.58058345 0.7075465 0.31942415 -0.9957166 0.5164107 -1.4898864 1.330979 -0.48666164 -0.8479071 -0.6727929 -1.8094788 0.1998193 0.5132523 1.746107 0.47626978 -1.3811411 -0.15748644 1.9495254 -0.9315456 1.267666 0.23823726 -0.2324978 0.63664216 -1.1888441 0.9072013 -1.4390935 0.40672493 2.3410923 -1.7181789 1.8274797 0.12486954 0.13300183 1.1899735 0.39169726 -1.0238391 -0.60686976 0.059262484 -0.27542716 -0.6339028 1.8759439 2.2111733 0.37680936 0.72134936 1.8567708 -0.4046567 -0.14238009 2.099304 -0.16143696 -1.6058073 -0.9879775 -0.16615477 2.0795727 0.29570493 -0.4238689 -1.3237674 0.9356793 0.5257607 2.9542367 -0.54865754 -1.0916512 2.3833866 -2.9620805 0.32320857 1.1088003 -0.08523461 0.26353082 -0.2411342 0.2654487 0.24289995 1.6622605 0.87780386 1.3196429 -0.7757307 -1.7720251 -0.79332757 -0.21429309 -0.3999827 1.608835 -0.9591581 3.3040912 0.9832485 -0.0499493 -1.3513188 -1.5039718 1.0892645 1.6327068 0.16218701 1.0075827 -0.75257874 1.7861329 1.5690384 -1.3185358 -2.337561 0.6584185 -0.81506336 -1.1629934 -1.8381631 1.273319 0.35222864 -0.85765 -1.746787 1.8488677 0.82664895 3.5361836 1.3258656 0.47561258 0.30616957 -3.363221 1.9303454 1.118047 0.46019652 1.3046594 -0.5175937 -1.4356496 -2.5751455 0.2918904 0.64346075 0.16926026 -0.7080551 0.38262194 0.7609525 1.0880369 0.73798335 -0.7182441 1.577428 0.33067763 -0.5725247 1.1826829 1.435701 -0.26305744 0.08798157 0.5676887 -0.44546238 0.1377282 -1.5382419 -0.051187128 0.6291642 -2.5392735 1.0088452 -0.89372057 -2.5435708 -2.096572 0.85934377 -0.8362668 0.15628795 -1.5014321 0.5100606 -0.5050661 1.6075348 1.002858 -0.9369912 0.33274928 -0.98278326 1.3891989 -0.2144593 -0.093935385 0.66339207 -0.801985 -1.1621593 0.9719167 -0.4405909 1.0986763 1.7807652 1.5655177 -0.024770513 -1.268745 2.245791 0.48305443 2.933571 0.9926465 -3.2100346 0.3796981 -0.6326955 0.32906228 -1.5732093 -1.0873146 -1.3526553 0.29433605 0.09532574 0.42223042 3.2538114 1.3828573 0.8688844 -2.777178 -0.080180556 1.1431059 1.4392246 -0.06955396 -0.61521155 0.52579063 0.23081931 0.06114551 -0.23100752 -0.8283075 -2.1478832 -0.2652421 -1.3471981 1.4108894 -1.6978362 1.1833746 -0.13018087 0.15338203 -0.9247352 1.257037 -1.9163028 0.14880382 -0.076168574 0.7504536 -1.5875006 1.2843893 1.4720129 1.3085736 1.4082056	N-hydroxyguanidine is a member of the class of guanidines that is guanidine in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a hydroxy group. It has a role as an antineoplastic agent and an antiviral agent. It is a member of guanidines and a one-carbon compound. It derives from a guanidine and a carbamimidoylazanium.
440344	-2.7065392 2.0837352 -1.9829906 -0.97662866 -0.848263 -4.4415154 -2.8651178 1.2878263 0.6597681 0.22089975 2.808776 -5.0141544 -0.14272664 6.6393876 1.5555097 -1.2451116 2.4623728 0.7557503 -5.5142965 4.256833 -1.4685599 -1.3067411 -0.76018953 -2.6700435 -0.59040827 -1.9202507 -0.5103962 3.7462 -1.4389806 -3.0333166 1.2123024 -1.5921203 1.8940753 3.0796497 1.1831768 3.2290215 1.8579315 0.70476395 0.18260902 0.13162832 -0.22750884 3.1160245 -0.35900116 -2.724376 -1.1674482 -1.3787146 3.2685018 -1.7959478 1.1488259 1.3111826 3.928791 -1.2283014 1.1204516 2.4437037 -0.73340374 -0.7458958 -1.5213692 -2.8440316 -2.5535994 -1.9520245 -0.76169455 -1.4895331 -0.5167711 2.2345185 -2.0999267 0.21499416 0.28278416 1.1816967 0.038998455 2.1077545 1.216203 -0.26091778 -1.7574233 -0.04476747 -1.8173782 -1.5287838 -4.4394255 3.7950804 3.683728 4.3697886 -0.5237375 -2.9471693 -0.3360098 1.7995156 0.1621676 -0.9846644 -0.54102796 -0.30748922 4.489043 -2.5413563 -2.2737818 -1.6059252 1.7444999 1.0668025 0.19327873 2.3364737 1.0561516 -0.36376083 -1.5205657 -0.29177064 -0.74268985 -3.174121 -3.9376323 -0.66730106 0.38219935 0.5757762 0.9390338 -2.9975228 -1.0183051 2.6576388 -0.5049068 -1.7928133 -2.7446408 -2.0184517 3.6226656 -1.1473325 2.23377 1.9040782 1.5792572 2.5322046 1.6542295 -0.8094653 -1.869391 0.15399484 2.6626787 -2.8505993 4.9643164 2.9005873 -1.0811605 2.078905 2.502442 1.8597692 -5.863248 2.321973 5.540613 1.8411872 0.8263572 -0.10251325 3.7892096 4.6535797 -0.93594444 -0.48593852 -1.4237427 1.0549917 5.9271135 -3.7614107 -1.9514794 2.7506204 -2.3098135 1.055569 3.686578 -1.8371671 -7.2916074 1.2277311 -0.90354496 0.4182657 3.6977606 0.98312986 2.5966299 -3.3892384 -3.1783876 -0.28532717 -4.041219 -1.4990816 2.9910636 -4.722497 7.0352397 3.4248915 -3.13958 -1.2550787 1.6742574 0.516021 4.6269073 -0.349286 1.0833243 -0.9947667 3.3009548 2.7376885 -2.1179552 0.46910882 3.3237998 -1.2751851 -2.7874262 -1.1651084 2.8981683 -2.2252183 -3.6753285 2.1648982 -0.22236389 0.55974346 4.015833 -0.7082856 1.2619009 -0.63670516 -1.7060578 -0.21414387 0.73541087 -1.973478 -0.017744094 -0.08068618 0.9849222 -2.6424153 0.2319003 1.9551342 0.0348445 1.6527474 2.2526217 -2.0238204 3.4883127 2.6554468 -0.010059066 2.1973262 0.80412626 2.0321724 2.478747 1.0356966 -0.901864 2.0641286 -0.08553651 -1.1774182 1.398813 -3.9799457 -4.035764 0.15901649 -3.974235 -0.5234394 1.3978407 -0.39315987 -0.3495331 -2.4077985 1.5190158 4.6894193 -0.8907862 -1.183141 -0.5749543 -0.4955045 -0.9878116 0.16771731 -1.181078 -0.475701 0.21302347 -2.9392204 -2.892217 -0.43422705 0.7394352 -1.7639009 2.1641068 0.18923753 -2.5853593 -0.037299134 2.4061096 3.081846 2.7681959 -0.30603808 -2.4555233 -0.08909863 1.1815454 -2.659327 0.9215616 -2.5552776 -0.8846134 -2.790571 -3.2016528 1.0058082 -2.6826036 -0.016181245 -0.4599132 1.363613 0.12608984 1.4223975 2.04696 -1.7773275 1.5063503 4.6981645 4.9175706 -1.2908539 1.5064464 1.5094354 -1.1187496 -1.2377652 -4.439659 -0.80299133 -2.8165896 3.5022006 2.415471 -2.0537333 1.7375233 -0.28630555 1.4427359 -0.15260056 2.181038 -0.9471648 5.1434746 -3.135548 0.20448858 -3.511445 -0.5238713 0.022337094 1.8714253 3.081418	4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid is a member of methylpyridines and a pyridone. It derives from a nicotinic acid. It is a conjugate acid of a 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate.
448043	-0.1493926 4.3019276 -4.024154 -2.3031404 -0.03628117 -3.709036 -8.387835 3.4468002 -2.2087462 2.4607885 5.579278 -5.361121 -1.1811417 9.201941 2.8940842 -0.88195777 4.7353783 1.0234312 -8.112999 4.2108603 -6.925388 0.1860336 -1.7355131 -4.5985675 -0.6761222 -0.62359107 -1.1631147 7.407935 -4.5118165 -2.6862252 0.0109912045 1.0312 2.9698844 5.264173 1.7321839 1.9875752 1.7034342 1.9007611 -0.7920867 -1.9761571 -2.9490228 1.9933784 3.8349805 -1.0152277 -2.0709107 -0.40471974 7.6831517 -4.611055 -0.86537087 2.750051 3.7109632 -0.9540373 3.321847 1.5726647 -2.964273 2.203075 -3.6146708 -1.6206623 -6.682826 -1.0172607 1.8179961 -0.017537192 -0.58679503 2.6840513 -4.309402 0.8727168 -1.8737831 3.4533591 0.89826536 -0.1765838 -0.91547966 2.9903579 -2.0735183 -3.0285597 -0.948503 -2.1005945 -4.5683694 7.2673297 8.968518 7.8885145 0.43343073 -2.8638315 1.5219796 3.844876 0.07611139 -2.729005 1.0166689 -1.7379376 9.704855 -4.514949 -2.7334623 -4.1937037 -3.1155221 2.2427866 -2.5502975 4.563839 -0.7055269 -0.122600794 -5.324577 1.4100391 -3.5298154 -6.0799294 -6.272891 -0.61202204 5.6115437 0.161681 -1.7041289 -6.009088 -0.8305174 3.5903645 -5.1608043 -1.4904938 -0.48068404 -3.1819723 8.256184 -5.339458 3.180721 2.5547066 3.0958703 7.4168725 1.5229455 -0.45713413 -6.961256 -3.612794 8.5291605 -7.386132 9.530805 2.7927108 1.6833752 3.931263 4.004054 1.214224 -9.51353 4.878473 8.431484 2.712055 2.8418717 -4.3755903 2.9511135 8.762223 -2.7130501 -2.061126 0.5201486 4.5563273 7.842823 -3.700766 -3.8240612 6.063842 -5.9673395 1.0288749 5.247063 -2.662754 -7.596589 -1.4552301 -1.9680557 -1.919271 3.8679492 0.1362816 2.0236683 -6.578233 -1.7747228 -0.60886824 -9.572992 -0.91971433 1.2728997 -6.842289 9.299811 3.728979 -3.1167254 -3.28201 -1.6919079 -2.026772 6.905495 -2.2454777 1.8126245 -2.1952124 1.6603861 3.6935122 -2.9440033 0.8879672 4.661566 2.2203703 -4.044775 -0.45305917 6.1165934 -1.5003741 -3.7750978 3.0364172 -2.0629973 1.1880239 10.522506 1.2549613 2.462525 -2.137501 -4.677472 -3.2652411 0.6956222 -2.6335158 -1.0009717 -0.6503877 4.3094816 -7.9228835 3.2824807 4.2819653 0.76462907 6.7088566 1.0856248 -0.6083424 4.611584 7.4271703 0.051626656 4.381224 0.43583554 4.8478656 5.8504605 1.5623045 0.9196062 -0.2733159 -5.2254834 -1.3486098 3.4015167 -8.950496 -7.075918 -5.400413 -4.5892725 -3.68491 4.183188 -3.5487957 1.4003476 -2.437118 -2.2056313 6.8639703 2.1780093 -1.1975402 -0.7727887 2.6557512 -1.5450768 2.8760931 1.2300037 -0.86275095 0.90524924 -7.926022 -6.16577 0.5820177 -3.308612 -1.0349804 7.2216134 2.4221785 -5.071001 0.7524823 3.3893125 5.2771873 6.195604 -0.7860739 -6.256783 2.5104501 4.430439 -6.879994 1.3916789 -5.99292 -3.9234552 -0.74730605 -4.939038 4.413779 -7.980074 -3.0295858 -3.2718394 -0.15848115 2.7863083 6.3316245 2.2045684 -1.9586933 0.02000045 7.985359 10.0306635 -7.1785774 1.0575502 1.0713882 -1.9499513 -2.4593139 -8.255049 -6.7481523 -5.6076455 6.508255 4.806831 -7.4898834 2.1547706 -1.7222925 5.290658 -0.1321815 3.6060848 -2.1243627 7.819822 -2.8807087 -0.22418894 -5.1924314 0.14531395 -0.31265786 0.40670624 2.9996943	(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane is a member of the class of isoquinolines that is the sulfonamide formed by the formal condensation of the sulfo group of 4-methylisoquinoline-5-sulfonic acid with the 1-amino group of (S)-2-methyl-1,4-diazepane. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of isoquinolines and a N-sulfonyldiazepane. It is a conjugate base of a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+).
121232634	0.39179248 3.1500735 -3.2300682 -0.8934359 -0.34868145 -6.009358 -5.109416 2.057329 -0.4733616 2.489307 7.3908086 -7.8994503 -0.23931046 11.685339 6.0099664 0.0032821838 7.096282 0.9129592 -9.577068 4.233672 -2.6343968 -6.4622464 -4.0491376 -3.7897103 -1.0700587 1.6888853 -1.4320103 11.490873 0.19470729 -3.3205447 3.5695183 -3.058875 4.6541224 5.669114 3.6944408 0.99326456 1.6097366 2.8190618 -2.0995753 -4.481352 -5.055367 3.3851678 5.538502 -5.83213 2.2806516 -6.2237387 6.4360633 -4.503639 0.82852143 5.3881946 5.300053 -3.514187 4.6825137 3.1438217 -0.46974283 5.155495 -7.1363807 -0.5262181 -2.7297106 0.19325258 -0.15258992 -2.3905044 -4.780271 5.641835 -0.62994856 -3.1854813 3.0837753 3.5348735 -0.23589581 0.8411116 -0.6328755 -0.8461054 -0.38210657 0.2523338 2.0742698 -4.5316386 -6.458457 11.476445 8.535435 4.89579 1.3945129 -2.7433813 0.6963424 2.3018801 0.47744945 -4.52199 0.6337048 -6.3239827 11.428072 -4.09151 1.3678949 -5.4180164 -2.9249117 -0.7836254 -1.2563103 2.6057358 0.43664163 2.109445 -5.3497853 -2.039464 0.78825164 -10.437016 -8.080406 -1.4153616 7.3364387 4.79536 -2.1274853 -6.48093 1.4052571 2.561241 -4.497414 0.006602496 -0.45343634 -2.609273 9.700541 -6.155202 0.8025407 -1.8377695 4.786546 8.478435 2.8423474 2.2602212 -3.7964225 -1.3709962 10.428307 -10.545599 7.2446866 5.649249 -3.5273128 4.729852 0.9566231 1.5465539 -9.386065 1.251706 10.415719 7.182403 0.5059762 -1.4570351 3.6368327 7.7355843 -2.5769231 -0.84321404 0.9135511 5.0932264 5.8688164 -6.2701488 -2.9136922 0.8536773 -7.639386 -0.15372893 2.8207085 -3.481829 -11.998207 2.406876 -0.63184905 -0.08761755 5.900855 -0.12416759 0.8693853 -7.773818 -3.9113116 0.30167115 -2.420596 -4.3397775 1.6730812 -0.18072021 10.777367 5.375598 -4.31537 -7.0481496 -1.2169374 3.3574862 5.508483 -2.0731182 -1.3561476 -2.799675 0.6745506 3.0314133 -3.7118313 4.8002644 1.4089303 0.50101304 -9.599346 -3.2840378 4.0233865 -0.74703866 -5.1773643 1.019389 0.4453209 2.0706446 5.233254 -1.660868 0.24488796 -0.014047474 -3.8328953 -1.3830166 5.677337 -3.1093962 0.41441274 0.9966824 4.019046 -5.6318536 2.7698658 5.6665473 2.1582525 -0.13364032 -0.0910343 -3.0898724 3.6327083 2.3520925 -1.3110915 3.6371002 0.032736555 -5.451603 4.385278 3.0489166 1.2046832 0.6203867 -2.2877717 -1.6986203 5.877727 -10.016274 -7.3045764 -2.6459599 -4.189346 -4.3839955 3.9639616 -2.4171848 1.9545594 -1.2049913 4.966992 6.1531763 5.216609 -1.3193986 -1.4575908 1.0650692 -1.8834404 2.0991309 -2.616463 -5.858192 -1.3176556 -7.376822 -7.4309926 1.909482 -1.3046384 -2.9595413 3.8421597 1.6005604 -4.8205824 -1.8221092 2.373277 8.559143 2.631419 2.3365316 -3.37658 1.5720952 5.2884107 -6.3019905 -0.8141039 -5.571504 -3.5040298 -3.335545 -4.9310303 2.1774006 -10.1153965 -2.8548403 -1.1348746 0.62540114 2.440681 4.4674325 2.813685 -5.1027527 -0.2301905 10.960387 10.106395 -4.3730106 3.7644556 6.953508 -1.3829461 -1.9117129 -13.151208 -6.3437667 -4.577738 8.155146 4.4058075 -6.017346 -2.826783 -1.1941589 9.73901 2.9148216 1.3159755 0.7320921 10.06083 -0.3898645 1.1274747 -7.5460477 3.1937714 -4.779863 1.5514091 5.999997	(-)-phaseolin is a prenylated member of the class of pterocarpans and an organic heteropentacyclic compound that is 2,3,6b,12b-tetrahydro-1H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol in which both of the hydrogens at position 3 have been replaced by methyl groups (the R,R stereoisomer). It is found in found in the seeds of Phaseolus vulgaris (French bean) and in the stems of Erythrina subumbrans. It has a role as a plant metabolite. It is an organic heteropentacyclic compound, a member of pterocarpans and a member of phenols.
135398585	4.118516 25.582905 -0.15280908 2.0659091 8.371449 -31.66107 -1.5162785 16.853209 20.412502 7.118451 10.532454 -19.181314 -7.6375623 24.523846 6.250827 -5.5738325 7.825609 -2.6572943 -42.227123 17.89093 -17.46449 -18.483019 -24.35873 -8.120001 -18.612875 1.7483778 -4.7159266 14.797135 -1.1360661 -13.575271 1.974683 3.9531693 8.086133 13.024319 27.07191 3.0585225 2.853458 14.108713 3.4686413 -10.1834345 -10.82074 7.341736 -7.734597 -9.539478 -16.6822 1.25022 6.8317385 3.4285076 3.1922832 8.999925 20.844023 -7.5282726 10.263188 12.142001 18.326487 -8.151552 -3.735622 -5.13171 -14.924762 -11.367452 2.7333455 -6.2795105 10.583108 12.115116 -10.80216 0.44738436 3.3328989 7.299058 5.0221305 0.79795516 3.9700627 5.7740984 -23.508135 5.5894794 -0.6893846 1.1578621 -21.539314 19.062817 6.8958654 7.949406 -6.200133 -14.219988 1.5701535 8.261434 -4.252088 -0.14548266 18.855244 7.4233637 13.146826 -14.928584 -5.991276 -5.740967 6.777971 -0.5673351 -9.557405 -0.4122907 15.138913 -3.509254 5.37962 -1.6842898 8.941828 4.899343 -21.552286 -0.12941912 9.388596 -2.8014655 9.556196 0.4275533 5.668183 18.809774 -16.57449 -2.680937 -4.852962 -5.004661 25.941484 -5.850433 -1.3290229 -0.27157223 20.730711 13.161721 19.996069 -0.9128205 -36.835335 -1.8304082 14.748127 -21.74112 35.03579 13.116193 -5.99842 21.61269 8.235945 5.5811167 -24.03847 20.714512 39.964592 3.3829885 16.607351 0.28006777 26.022778 24.644144 1.8549014 -7.674535 4.4833975 16.156618 31.487474 -10.240425 -7.810939 32.322502 -26.303455 3.0789232 21.49929 4.6538286 -37.089245 0.083149046 -5.9200754 8.034548 28.86494 19.924313 20.56188 -14.114519 -10.900382 -0.80420184 -31.58124 -5.8618045 7.8391876 -17.64828 42.153336 10.645042 -11.661313 -5.991824 8.782124 5.4767675 19.553759 -12.806414 1.569927 -5.241176 20.61645 5.080729 11.227339 8.739226 -8.831723 -1.0976121 -4.3762493 -7.1108623 16.317749 -7.05781 2.3746333 -7.3229485 2.3497088 -12.021834 20.8448 7.6023064 3.3486238 -2.6180575 -8.779392 10.667307 0.6706521 -10.447315 -7.6618824 -2.3547366 -3.5102563 -12.274112 14.033028 18.71527 10.774948 8.659003 0.800439 -10.053553 13.084068 14.899023 7.4657383 7.312968 -3.6426954 13.091265 -1.1041118 14.750782 3.7888017 11.8851595 7.8302894 -6.044414 -6.821694 -26.829948 -7.8328905 5.6362166 -12.397241 -17.870573 -7.579937 -9.010701 8.285412 -8.009521 -2.4657323 12.097845 -0.50701076 0.95841134 -6.7734194 -0.6025227 19.487774 -3.5679233 -3.9459763 -7.2224793 3.6101992 -11.730782 -7.9947233 -4.036838 12.354485 -3.1443686 2.7398431 -9.6034775 0.49607676 -4.057042 12.001785 8.228138 6.1467586 4.8423495 3.0851405 16.077686 -3.1379757 -26.94884 -8.198285 -1.8326007 -8.080817 -7.2446103 -5.19173 4.3905706 2.091953 -5.549623 6.2297587 3.3650866 3.1650236 -1.1383533 2.6426065 10.368831 9.6904125 -8.991386 25.83003 10.409325 4.7067814 -16.040012 0.9527058 4.517001 6.820306 -13.614349 -6.9463315 -0.005672574 9.210723 -18.140495 -2.9513154 -10.412816 8.272133 -7.5716653 4.1986995 -8.532363 19.249813 -9.198175 3.2154613 -13.618487 -8.123189 3.4562614 2.282471 7.4984474	P(1),P(4)-bis(5'-guanosyl) tetraphosphate is a purine ribonucleoside 5'-tetraphosphate compound having 5'-guanosyl residues at the P(1)- and P(4)-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-tetraphosphate. It is a conjugate acid of a P(1),P(4)-bis(5'-guanosyl) tetraphosphate(4-).
46931102	0.3003257 3.9977365 2.3308668 -3.3374023 -2.8710454 -6.392606 -1.7514026 1.5088705 -1.0087949 1.5599389 3.1827428 -4.1194587 -0.76578844 -0.7093634 -1.3904101 -0.942237 -0.2513408 -0.8229003 -6.2022667 2.6333456 -4.2371545 -5.2084737 -2.3141224 -4.5524845 -1.7225349 2.0678034 2.1489093 2.9601343 -1.2779219 -4.6134796 -0.96883595 -4.1886773 -0.7756902 2.7233174 2.9751387 3.600592 -1.4760042 4.525858 -1.374446 4.800075 -3.0739176 -1.0414948 -0.21386719 -0.78421825 -2.5568523 1.762798 -0.033844188 1.3998218 -2.3378386 3.449001 4.315037 1.0089427 1.8399334 2.4638743 2.9371336 0.29077122 2.1785529 0.77147406 -0.8301983 -1.0962741 -0.10640854 -3.1646576 1.8602383 3.002756 -1.5056096 0.5475966 3.0628788 0.7646352 0.107056476 0.5003251 1.8440038 3.5035856 -2.7219117 -0.29741487 -2.9210145 -1.3089635 -3.0455115 0.6620509 0.4317461 2.3233995 -2.8976748 -3.9241474 -0.87603295 1.7795599 2.2794516 -2.6273463 0.92423683 3.6989057 3.3263228 0.30620414 -0.41566265 -0.90755767 -0.17886198 2.1076536 0.12521127 3.0174315 0.90370715 -0.16616943 -2.0763116 -0.051895402 2.9821498 -0.33702344 -3.297504 -3.6186092 -1.3826201 -2.3645728 -3.078133 1.8804779 0.22819427 1.8592875 -1.3800887 -2.4339976 -3.166092 -0.24544121 2.6144238 -0.87476903 -0.7331598 1.7429466 1.5524209 2.6353962 2.7827983 0.41742575 -3.87586 -1.4786013 0.1383388 -2.6151261 3.9120173 5.4391375 -1.1665683 0.96715516 3.0786235 0.6911028 -3.6023853 2.743374 4.3396783 -0.018173367 -0.44028947 -0.26362392 8.125092 0.08584085 -1.9874486 -0.5081248 -0.18492454 3.8212023 5.592452 -6.12721 -0.6490432 2.7056987 -0.1452458 1.0308496 0.7499136 0.7821983 -4.573049 -0.12781504 1.0184984 1.2079682 4.5488095 2.6479669 4.365339 -0.9847157 -5.0614777 0.96839094 -0.7067409 -3.3061645 0.9161291 -2.02984 5.2871356 0.8432754 -2.256622 2.7188199 -0.25737965 3.4497123 2.2039428 -0.5423212 -1.5549229 0.45912054 6.0762105 5.525558 -1.9191676 -5.155324 0.8230872 -1.1122357 -4.5702214 1.9990313 1.8085002 -0.22786269 -1.1133516 0.9015408 2.179594 2.445976 3.339705 4.7940598 0.82653254 -0.6990546 -0.892421 1.6737266 2.91792 2.1390212 -0.28964055 -1.67748 -2.5363925 0.67558604 2.3615987 2.7610245 1.5972197 -1.4493948 0.26022613 1.0940391 1.640098 1.9182413 1.8965231 -1.0835587 -0.04572072 -0.2184303 1.0408105 1.3205143 -3.648219 -1.4917955 3.2585905 -0.8088651 -0.5274593 1.918941 -1.2297041 3.6757417 -5.3989058 -0.4105046 -1.0794002 2.6722772 -3.2803829 1.6485611 1.2144576 1.8553731 -2.5937903 -0.5478381 2.2763133 -1.8152502 2.6227627 -0.92339724 -3.2005033 -1.255067 0.9839716 -0.1678603 -0.14377248 -0.99282897 4.399455 -0.8832991 -1.6594826 0.41369218 -1.65015 0.8373662 4.5585494 1.7500471 -1.2571803 1.9542792 0.07134025 -1.5854836 2.5483534 -2.1238613 -0.26269507 0.28348717 1.6679798 -4.174524 0.92279077 -0.97594947 0.116828665 1.4717033 1.4950489 -0.10367719 3.2682703 -3.6282308 0.2761752 0.62306005 0.24681967 2.015282 4.7640805 3.884162 -0.28533638 -2.9824226 -1.1456413 -0.13931859 -1.7557151 0.8810333 0.15113793 -0.6137283 4.472583 -1.0296451 -0.18504551 0.42916247 3.348267 0.38061768 5.3534145 -0.5134934 4.273942 -4.010152 -0.7518595 -5.0703335 -1.1157945 0.20279896 3.95994 2.6814978	3-dehydro-2-deoxy-D-gluconate is the conjugate base of 3-dehydro-2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate base of a 3-dehydro-2-deoxy-D-gluconic acid.
122391226	-2.0659783 4.3916216 1.5527452 -2.3232908 -5.8020196 -5.4221573 -2.762599 -2.5541804 -1.2740824 1.6105144 7.3521976 -5.525707 0.3540482 7.3845763 1.6768434 0.16821009 1.692875 -2.5397491 -12.394835 6.2599163 -4.7546434 -4.069518 0.52310646 -4.1043363 -6.577418 0.34948575 -0.06850347 7.6677237 -0.7521478 -5.164338 2.1277494 -2.6788077 -1.0037811 7.0520267 6.2816234 4.004696 -2.022111 2.996739 -1.4416924 -0.47171232 -1.5797807 1.5320927 -3.2143831 -4.753219 -0.8806306 -2.9524553 1.9615351 -0.6274327 0.17147139 6.0168734 5.3693466 -0.79638326 2.5976381 1.7284762 3.7396367 2.9296606 2.5870445 1.3952639 -3.349547 -4.7356405 -0.34840146 -6.050927 3.0449486 8.676105 -0.49092025 -2.495983 4.298838 -0.1415062 1.0219421 0.45079857 -1.0237103 5.2857175 -4.175836 2.2376876 -2.5636418 0.89737976 -5.6200733 5.5720983 0.498728 4.620761 -4.506171 -2.4268398 0.610634 2.7912097 3.3039465 -4.230829 1.6678605 0.49469802 9.908214 -0.4044153 -2.1483781 -3.6019213 2.2272737 1.6752205 2.5738115 5.7057524 1.4313025 2.243562 0.8926851 0.053101495 4.71689 -0.8641219 -2.6462605 -4.950169 0.62451303 -0.6314362 -1.9964198 1.2388687 -0.102014944 3.7391443 -2.5449305 -5.303568 -6.792003 -1.6628749 2.0349345 0.14562187 -3.101795 2.5679784 2.6303535 0.2552752 2.3313127 2.6432106 -3.1976376 0.7983841 1.4540229 -6.2008634 5.156314 5.3662224 -4.05808 3.6430707 3.2101884 0.60268825 -5.496618 4.464579 4.279957 -0.6428389 -1.5681174 1.6862195 7.795043 1.0102258 -4.9358835 -0.24790648 -2.562469 2.0907612 8.318338 -9.515131 -1.8621256 3.1847553 -2.0709505 1.8514661 0.73471284 -0.6645942 -7.526126 4.820729 0.7318031 3.3597362 2.6661935 4.6506004 5.985806 -3.8819897 -5.736054 0.14312753 -1.6093315 -3.1684775 2.8507712 -0.1021656 10.094725 4.5454807 -3.529659 2.724649 2.56549 8.215056 0.9076717 -0.8337193 -1.5199816 -1.1685122 8.264935 7.017647 -3.413107 -5.8072796 -0.6245927 -1.1775752 -4.1185446 2.2171166 2.6524973 -0.35532722 -2.0084693 2.235931 3.210568 2.6193361 0.018915981 3.621006 2.424885 -3.1787317 4.0339875 2.3138576 2.7157798 -0.9549721 1.2650355 -0.16725543 0.7730198 3.715787 3.622094 2.9291098 3.2224934 -0.53298414 -2.796833 -0.022714496 1.5324945 0.7222707 3.2095022 -1.3992866 -0.931289 0.08056983 -0.86930186 3.8069952 -3.5515258 4.669486 5.27682 -0.19751929 1.713095 -2.1699018 1.2373949 3.1077516 -6.741383 -1.1872002 -0.8319765 3.1058974 -2.190516 2.9473894 3.478629 5.8985033 -1.0177399 -1.6510624 3.1424675 -2.9913735 0.7529554 0.4144274 -5.1970615 -3.1786616 0.05552218 0.5528234 2.0038245 -2.7739353 4.413131 1.9864832 -2.1674323 -2.9088998 -2.5323958 0.564077 0.9725873 2.2060497 3.8374665 3.2705235 0.24125648 -0.4563439 0.5019396 -2.4669821 -1.4486618 2.3656254 -0.41276664 -1.2799511 -2.082399 -0.17368689 1.423698 0.48724306 1.4534187 -0.13783011 3.2770178 -2.5041106 0.88541025 -3.4051557 -3.1196537 -0.77658117 7.718659 1.9770145 -0.90064955 -1.4584249 2.5596373 0.20193866 -4.540883 0.54897034 -5.765967 4.8670444 8.59137 -0.6460359 -1.0848873 1.520201 4.2262115 1.606855 3.0106583 -0.6433942 7.964923 -8.500123 -0.41996008 -6.4354267 -4.136641 1.8512579 1.8734016 4.1576953	5,5,6,6-tetramethoxyhexane-1,2,3,4-tetrol is a tetrol that is hexane-1,2,3,4-tetrol carrying two methoxy substituents at both position 5 and position 6. It is a ketal and a tetrol.
134814704	1.6444104 4.7035785 -1.0114571 -3.1541278 -0.17472398 -4.3376613 -3.5775366 2.8447583 0.19558701 1.8517982 6.0570087 -4.6897235 0.8637259 4.497204 2.1320014 -1.0768987 0.8364227 -0.6001599 -5.6413817 1.957082 -2.7576451 -4.4406443 -0.101799436 -2.6850796 -1.2859665 -0.6686615 -0.0111834705 3.6271205 -1.4415615 -2.6353326 -1.348899 -1.1081489 2.1752343 2.0428565 0.5094844 4.0155945 -0.2935481 2.6553648 0.12710656 1.0046822 -1.2520585 -0.8590595 0.54657495 -2.9280808 0.53337264 1.5449464 4.9417534 -2.273855 -1.0311868 1.3524184 4.230706 -1.2127677 1.6043986 3.5263007 0.028525531 -0.490329 -1.3655548 -2.6591167 -3.1335063 0.33987182 0.32924742 -0.37774998 -0.7818501 -1.8815304 -0.2843945 1.4004921 1.9636945 2.8527293 -1.0664804 1.3199123 1.9334184 -1.773971 0.09132879 -0.10229114 -1.7528139 -3.3881357 -1.9222047 2.7450888 7.0202937 1.7853628 0.29921857 -4.3901477 -0.95060086 -0.42893142 0.7684771 -2.2033982 -0.6420045 0.42375356 3.0096345 -0.16950826 -1.0088506 -1.2528603 -0.13380356 0.020993434 -0.5967317 2.5508575 2.6481512 -0.88575697 -2.6768994 0.7483325 -0.25815776 -3.1774468 -3.602514 -1.3935728 0.4476897 -0.39983493 -0.017224368 -2.8274186 3.1192245 -1.1333051 -4.2083464 -0.47090515 -0.54293585 -0.4425304 3.2423759 -1.6831818 -1.125049 -1.3682488 0.86409813 3.3588524 3.3141212 -0.30725032 -3.6914542 -4.1956162 4.164374 -3.0088398 2.7541356 2.6122053 -1.2184341 0.97762805 0.036913715 -1.5517813 -4.79275 0.8453009 2.7331853 3.450567 1.3011161 -4.341638 3.9760294 3.1878672 0.70982134 -1.2741929 -2.6028452 2.718105 5.9545784 -3.373172 -0.7285203 4.2888484 -2.0207603 -0.1719104 3.260062 -1.8191806 -6.792641 -0.7077052 -0.37235007 0.5406952 3.1207297 1.1014744 -1.7818893 -1.5126405 -1.7057421 0.3628833 -2.7585309 -0.6318189 3.3923128 -2.5797222 4.914363 3.6017752 -3.4134254 -3.1996694 1.154933 1.4836782 3.9751658 -3.1300313 2.1470737 -1.1653329 5.5256963 2.3342822 -1.3636167 1.8067013 2.2445874 -0.96529156 -4.5534697 -1.9424603 -0.35366976 0.012760121 -4.2910905 2.777084 -0.2506541 0.4767291 2.7933722 2.1684353 -0.73846084 -0.845678 -6.1979475 -0.9056034 1.5733217 -2.5172634 -1.2713072 -0.7612286 -1.8206929 -4.7477813 1.9258087 2.5788198 -0.25971437 -0.5511679 0.83846146 -1.7841597 3.6686578 2.9573717 -2.427017 4.321922 -0.32262516 2.0686164 1.6597129 -1.9723344 -0.31562454 2.0635529 -0.2196129 -1.4101497 1.1397629 -3.4024446 -3.4575047 -1.0078008 -2.6307375 -1.3851492 7.550702 -3.7759454 1.5375861 -4.5670457 1.8108094 5.6255326 1.4787468 -0.13429487 -0.7030734 -0.42343086 -3.2861288 1.1259596 1.853384 -0.20148292 1.9146593 -3.8269055 -3.1333601 0.5288337 1.2911524 -1.5348213 3.409244 1.4068418 -2.2704272 2.4288762 -0.74295986 4.346599 3.7036357 -1.1085591 -3.540413 -2.0454776 2.1221752 -3.4152277 1.0740925 -4.7882233 1.7434925 -2.225099 -0.78123885 2.4147296 -3.5393224 -0.121369764 -0.52442074 1.4473808 0.7479626 2.8043976 2.6586454 0.47599614 2.6799178 5.910278 5.6161585 -2.503253 4.8428483 1.9981301 1.8098062 -0.5559476 -5.053577 -3.3740942 -3.427616 2.7001307 3.2984695 -3.0247786 1.2557261 0.018733054 2.4617896 0.96446437 3.2155755 1.9391466 2.9009619 -3.2189243 2.9908369 -1.9847542 0.858938 0.53999615 1.6426651 1.4276983	4-methyl-3-nitrocatechol(1-) is a phenolate anion resulting from the deprotonation of the hydroxy group that is ortho to the nitro group of 4-methyl-3-nitrocatechol; the major microspecies at pH 7.3. It is a conjugate base of a 4-methyl-3-nitrocatechol.
589075	-1.3410759 5.851628 -2.6879523 -3.3548563 2.3149376 -5.67881 -6.4207044 4.6812024 -3.6613827 1.3448949 3.5649107 -4.4955325 1.7896234 7.741525 2.8179905 -3.947923 3.9773023 0.6600846 -8.955079 5.2323656 -6.3505993 -2.4109964 -0.10498492 -8.495546 -0.44651583 -0.94683766 1.9675764 5.7274365 -1.8636701 -3.9622016 -3.019327 -0.9008299 3.2521825 4.2647123 -0.104678266 6.149926 4.996147 4.035922 -1.4452109 1.3672469 -2.3377542 1.3480436 2.021769 -4.8842125 -3.992828 -1.8602301 6.6130633 -3.2373734 -0.015120134 2.4920073 6.044105 1.234737 2.3363457 4.294196 -2.7836902 -2.9719224 -0.7103019 -6.934253 -4.9682174 -0.14491063 -0.40822014 1.5551698 0.34956467 1.8933016 -1.4220816 3.1573517 -1.9287261 1.8875206 -0.8258805 2.1123781 0.06447962 3.1479924 -3.3140426 -0.39944792 -2.2049572 -1.6631764 -2.7531369 4.9680295 7.403713 7.8659244 1.9594197 -4.5145664 1.4240733 1.1649449 -2.4034367 -2.0453727 1.463217 -1.5595652 6.582617 -1.621804 -3.0918813 -4.4478073 0.9525136 1.770426 0.47354215 1.6156014 0.051954284 -1.3436034 -7.025768 1.4714484 -1.9442892 -3.1344514 -5.208669 -3.0783095 3.3324773 1.7185862 2.1858761 -3.901552 0.842736 1.6636494 -2.2085168 -4.2221956 -5.45537 -2.4360566 6.002172 -5.9803934 4.391585 1.7026966 -0.1300768 7.4647374 3.4190087 -2.0467715 -6.8971214 -1.87784 7.390562 -6.9028497 5.8833303 3.939865 1.5302454 2.9633622 8.963144 -0.7131902 -9.674866 3.457717 8.321604 3.0435882 -3.0349135 -5.967623 2.919531 7.1018877 -2.612473 -1.4594727 -0.35900736 5.5122437 9.479727 -7.971508 -1.193201 2.1136556 -7.2456713 2.871945 7.8525653 -4.61378 -12.375023 2.7740216 -2.1934936 -2.236551 5.6384964 0.7130894 1.3585243 -9.50199 -2.1128688 -0.40600142 -3.9015324 -4.325696 5.152718 -4.31813 9.096355 3.5150967 -3.4792764 -2.3253036 -2.9493234 -2.2043355 7.1057158 -0.91860855 4.73625 -4.7297554 5.2821827 0.49863127 -5.7872615 -1.4918485 11.102068 -0.9588929 -4.172046 -0.97442085 6.090838 -0.48402154 -7.9930263 3.3078706 -0.23950866 0.62806064 9.19208 -0.2795622 -1.8894422 -4.1079445 -5.892671 -2.189897 3.544095 -1.0407549 -1.5498483 -0.7643663 -0.0007914454 -9.253141 1.8852514 3.0660336 -1.7472903 1.5961479 1.3743985 -1.6912048 7.656166 3.269852 -1.7956324 8.528997 2.9697778 1.1409651 7.574974 0.9999297 -4.0124173 2.4427235 -2.3203006 -2.8739111 1.9737146 -6.233633 -7.579424 -2.8338153 -9.12599 0.53398144 5.9968023 -2.263511 2.1059632 -4.0263615 1.3491244 8.695647 0.89997625 -3.360149 -1.6245553 0.8450014 -0.92259777 0.68397117 3.1194263 0.61513805 2.8572345 -4.275478 -3.788834 1.2982097 -0.5101704 -3.691431 5.0648417 1.0824975 -4.6132016 3.6947746 4.5358353 5.422234 4.5643883 -1.1673996 -6.781843 -0.33097863 5.260795 -6.0358653 2.3986108 -7.1079965 -0.6772214 -3.3572204 -6.8894186 3.2579803 -7.5222306 -0.39547712 -1.0745566 1.2434473 1.8547796 3.0824127 3.0655031 -0.6110052 3.485373 8.300906 9.650723 -6.1287785 2.5815315 4.766414 -0.11728829 -2.011752 -7.733644 -6.5196667 -5.994412 6.3705883 3.7182415 -2.5844254 4.140353 -1.0487338 4.7325215 -2.4033945 3.217863 1.5734849 6.939418 -2.782031 2.0048225 -5.138121 2.2272744 2.2677543 1.363038 4.711113	CK-666 is a member of the class of indoles that is 2-methyltryptamine in which a hydrogen attached to the primary amino group has been replaced by a 2-fluorobenzoyl group. It is a cell-permeable inhibitor of actin assembly mediated by actin-related protein Arp2/3 complex which works by binding to Arp2/3 complex, stabilising the inactive state of the complex and preventing its movement into the active conformation. It is a member of indoles, an organofluorine compound and a member of benzamides.
54583047	2.0947585 9.224163 -0.5241224 -8.337933 0.13806911 -14.863827 -6.648285 6.926173 -4.2174897 6.4508395 5.8838344 -14.131571 -1.9107416 1.535902 0.32411456 -5.311959 -1.7950957 3.3408637 -18.91571 3.156614 -11.319425 -11.549013 -1.9753585 -15.584402 -5.936968 5.757996 3.343566 13.04969 -5.9536667 -9.002301 3.2357874 -9.599291 -4.1315355 8.652617 11.434085 7.2603784 -3.715292 15.823649 -5.448862 7.768996 -5.7878337 -6.7584567 0.18288228 -4.1073737 -12.837588 -2.9356697 -3.4966097 4.920237 -0.40544677 14.563027 12.543273 4.8895283 9.309556 6.062934 7.37047 -6.883327 4.3508854 1.3202027 -1.501883 -6.1399293 1.5753628 -17.275951 4.5768895 16.529823 5.0044394 0.07473802 5.0700474 0.30543226 2.9611766 -1.92184 0.6575503 2.8309023 -8.74499 8.63356 -3.1492078 0.33053696 -3.3058953 10.327739 4.8608646 7.3277 -11.422206 -1.9381778 2.7659223 8.3371525 5.6858745 -7.237873 8.44338 4.07131 19.634188 -6.1313906 2.0197747 5.4114094 4.114895 -1.8136829 0.47294307 2.0319993 1.0029578 0.46968922 1.5024943 6.100119 8.041366 3.477719 -11.33796 -5.023727 -3.7126043 4.5338483 -1.8343332 4.4190392 0.5607661 10.615521 -7.574685 1.5992982 -10.881085 -1.6932491 7.036893 -2.4981582 -3.6197684 7.627135 10.196848 11.81608 13.071605 4.978404 -12.197173 -1.4693574 5.56765 -19.103264 14.365991 17.48709 -4.266843 7.456312 17.7198 -3.4577422 -10.55485 8.741164 14.433492 -4.8396325 3.0719533 4.5899596 17.819218 1.6323335 -10.196477 -2.7188134 -2.3607032 8.71201 18.02244 -20.59187 -4.43816 12.306815 -11.3279705 1.1322547 4.5251355 -2.0740035 -16.409027 7.8135576 -4.226678 2.6771293 12.165465 14.877974 18.004227 -2.42059 -13.955912 3.0654972 -7.529451 -12.336513 10.322661 -0.3776836 16.625135 9.607449 -9.50036 6.196452 3.1810563 16.701712 2.0979772 0.5422604 -4.7659497 -1.738263 18.93154 11.453004 -15.548055 -18.698729 1.9525226 2.7778163 -12.005225 1.1241854 9.480674 4.5054746 -6.806545 3.0635798 10.309123 12.565093 4.6621137 17.653023 -3.5395017 0.265043 0.27615535 3.1149752 5.673567 7.36237 4.8955026 3.9937193 -5.765817 -4.205027 3.7613962 8.016847 5.695826 -8.020808 1.3972924 -3.9499795 4.1622295 3.4571552 -0.11428112 -1.0259022 4.4103584 -10.318518 -4.1428795 2.5411124 -9.029331 -4.0201616 9.830714 -8.992843 -3.688654 4.090053 -4.4372563 8.29774 -25.086142 -0.9276481 -9.19305 4.5206227 -7.0239487 11.621791 2.5735219 6.6844487 -2.4489346 -7.648806 6.171229 -1.3076382 16.859493 0.16896997 -10.946564 -4.804364 -3.1036215 -2.7581732 2.6511161 -5.138606 11.167912 3.6701567 -0.6374758 -4.452584 -9.401202 5.0347395 10.4587965 4.362486 -2.9862907 6.629564 -0.30926925 -2.9888384 10.105116 -9.69226 -7.7081723 -0.5601386 1.372304 -8.687693 0.58226895 -5.652169 4.520574 0.83344936 2.9116373 -7.442709 11.966149 -3.2776198 -0.9640439 -6.5692077 -4.5510345 3.0054069 9.056953 13.171003 -3.8685308 -5.6537023 8.398805 -3.9660137 -10.744031 -0.29154357 -1.9078747 2.1847086 15.52514 1.0497559 -2.409423 -0.030602753 10.480957 5.3332887 8.713796 2.7286847 14.401485 -6.0834093 0.8730892 -18.536333 6.8800015 -0.92199945 4.3970127 10.073242	Cryptocaryol D is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species It has a role as a metabolite and a plant metabolite. It is a member of 2-pyranones, a pentol and an acetate ester.
145944439	-0.81940544 6.338363 -3.3610668 -4.6955442 -5.544364 -9.446222 -6.0337386 0.52845395 2.1969106 2.9504702 10.569373 -9.782378 0.15539353 13.221221 5.2519035 -1.2682793 9.868106 -0.24589965 -16.314217 4.4896555 -1.5040222 -10.609916 -2.0507429 -2.6294703 -0.29208243 -2.398953 -0.3156869 11.107676 -3.6853135 -4.801461 -0.23290616 -3.3236203 3.838008 6.4546647 2.6729462 4.839342 -2.4963927 5.803886 -0.12292979 -0.49654433 -2.6767638 2.5329013 0.8315459 -11.251654 2.8402104 -1.9170179 6.356094 -5.373884 -0.72468805 5.226547 7.861754 -3.5778608 2.8504248 5.810167 -1.0827712 7.0503697 -8.280469 -2.1326075 -4.536499 -2.7292986 0.05699444 -1.9911498 -5.7775655 5.6365566 -3.5580046 -2.3381238 5.120713 7.0112796 -2.9698863 5.765294 3.6208436 -0.30451635 -4.195689 0.008472919 -0.36679882 -4.4836884 -6.5492225 11.660991 10.6449585 12.018893 -0.7016672 -6.119741 -2.9377806 4.0147347 1.7356184 -3.9680731 -1.1324574 -4.088158 12.321101 -5.88614 -1.0935718 -2.8658705 -3.5760968 -0.13689826 -1.7481818 5.886252 2.8576117 1.8443034 -6.177227 0.9753697 1.7606659 -12.088062 -11.998214 -2.0628483 6.477776 1.0855204 -0.7694386 -7.5814643 -0.7068839 1.0252379 -5.3741837 -0.72908473 -1.0831244 -1.828829 11.722016 -2.8577914 1.0305953 -3.9414945 2.8840837 8.921248 3.5809865 -0.4563843 -6.403444 -1.2386161 8.635645 -8.592392 7.5511966 5.3528895 -4.037946 4.335493 3.3280478 1.4539684 -11.842832 -0.5918046 15.802622 7.3446364 1.6795648 -0.6620689 8.419533 12.285611 -5.0391555 -4.0930924 -5.722926 4.2548766 7.0666313 -7.5582123 -6.3972297 1.0252256 -5.602267 -0.9021085 6.468712 -1.5956362 -19.296381 2.9166431 -2.6225107 2.1368728 8.597988 1.5463084 -1.2685724 -7.7091827 -4.208876 2.261512 -3.0930715 -3.9185553 6.9440036 -6.370681 12.686184 5.474242 -6.349406 -6.6324973 -1.4578005 4.1408343 6.1602554 -4.337405 -0.6031447 -1.9155414 4.8222423 3.6897335 -3.002445 4.5028543 1.4578978 -2.031753 -12.712669 -3.8321881 3.466409 -4.29722 -10.129909 7.6726046 -0.79942405 1.3399689 5.5661726 2.2286143 2.5176032 -1.0649649 -5.789309 -0.8732434 8.842655 -3.9072356 -1.2803888 -0.41974723 2.0165765 -8.481999 2.5190976 6.1423554 1.1553035 1.5763277 2.247973 -1.9855366 7.248568 5.0171614 -1.2466664 7.062632 -0.74886256 -3.450211 6.843045 -0.6230189 -0.16771817 4.592053 -0.49049133 1.4992023 2.96623 -7.607526 -4.4279523 -0.2209515 -5.861739 -4.0285525 7.398072 -4.328671 2.051658 -5.572458 5.394203 7.6654496 1.9974079 -3.6569173 -2.8004584 1.5185755 -3.3163989 -1.4381255 0.59471565 -6.33859 -0.44190195 -6.2396107 -7.950843 0.5190753 -0.6570643 -5.018355 2.6904948 3.0910568 -1.2228285 -1.7797176 3.1979501 4.535536 2.1762233 2.197333 -4.2441864 -0.5875976 3.3606117 -4.3481717 5.5488815 -4.7243953 -2.0765693 -9.620274 -5.631602 4.7070737 -7.951345 0.9683454 1.2387748 2.0243359 1.3326144 0.9083486 5.8499937 -3.7081254 0.177322 16.175333 8.481038 -1.4423199 4.718137 7.8082542 0.22360215 -3.938934 -14.869763 -7.920279 -7.6903296 6.361188 6.416282 -8.691317 0.5928909 1.4959569 10.341121 1.9526752 2.5473537 -0.66088355 12.327688 -0.5222806 -0.053305257 -9.21374 3.7897952 -2.1710067 5.413845 8.382651	TAN-1612(1-) is an enolate resulting from the deprotonation of the hydroxy group of the enol moiety of TAN-1612. It is a conjugate base of a TAN-1612.
443189	-0.5350749 1.4413791 -0.9651502 -3.80457 -2.8988044 -3.4011934 0.0056435615 1.9142992 -2.1399975 3.7290053 0.61765873 -3.696197 0.7383676 0.10567716 -0.33068195 -2.2300336 2.4047546 -1.5982193 -4.0779185 0.990957 -2.2931356 -4.3555956 -2.4653788 -4.7955394 -2.0009465 -0.07239424 2.4287186 5.857822 -1.3407526 -2.9942553 -1.1836405 -2.0545373 -0.48910144 2.1670294 2.1544578 2.4947672 -1.2448921 3.9825804 0.45935905 3.7157514 -0.08340451 0.43838432 0.5327306 -1.1797175 -3.782332 -0.26259896 -0.49442512 0.8997515 -0.6009975 3.794726 3.1565394 0.35990626 2.1366124 3.3656833 3.1566818 0.17850809 0.5729302 0.14528182 0.7840375 -1.5818163 0.34564596 -3.615256 1.8790908 4.558885 -2.5466862 2.7991512 2.7029305 -0.78585386 2.9227486 0.9253341 2.342842 3.7051477 -4.4824862 0.5424811 -1.7051852 -1.2212052 -4.0727425 1.4274095 1.4795411 1.6507866 -4.8869214 -1.4472437 -1.0631279 2.8404076 3.2766612 -2.665795 0.6635462 0.9754219 3.7584944 0.40566266 -0.9181298 2.23881 1.1339897 2.9997625 -1.0416316 0.7244236 1.1609598 -1.25925 -0.6492915 -0.70534784 2.726137 -0.7960365 -3.6157308 -3.5525029 -2.7411423 0.13844585 -3.5207083 0.11683309 0.93472993 2.7259214 -1.5040486 -1.1838747 -4.9005013 0.7999703 -0.9794719 -1.5835828 0.91629833 2.4038177 1.5564239 3.787106 1.2442243 1.2733295 -0.4568697 -0.87678736 -0.17483649 -3.5511713 3.6896057 4.6457305 -1.4200623 0.99543405 4.172422 -0.073109835 -5.286741 2.7740455 3.173305 -0.76019806 -1.593047 1.2353952 9.522536 0.57580316 -3.380475 -1.0840684 -1.3190904 4.9437447 4.543972 -8.830835 -0.22503252 1.6088845 -3.8437033 1.6888021 -1.5036399 -0.9015004 -6.382149 2.8155782 2.204245 -0.3743682 3.6196043 4.803226 4.9878774 -1.4193017 -5.971309 2.0643795 0.07987659 -5.261987 -0.92946386 -2.1268537 3.5233736 3.554035 -2.9611812 1.9881114 -0.29748756 3.6792378 1.0192657 1.9118478 -1.2409728 -1.4057783 6.8429604 4.785388 -2.9158852 -4.7635746 3.237402 -1.1962819 -3.4355829 0.90677893 3.8185728 1.3159282 -5.491001 1.4319208 2.336739 2.8464372 3.9098153 5.6433 1.1415747 -2.084554 -1.2635937 -0.022728965 3.821888 2.0195055 1.7390385 0.4106029 -3.7843347 -1.0245457 1.8173314 3.173553 -1.3678119 -2.4037843 1.8803515 0.12994748 2.6954806 1.9682193 0.41113484 1.1938363 -0.020197056 -2.9190867 2.243493 -0.3341934 -2.591583 -1.7134466 4.526864 0.38783395 -0.65231204 5.769093 -3.1959367 3.471333 -6.827659 2.2917547 -1.6686893 4.0138235 -3.386222 3.1355636 0.927814 0.8739524 -2.2424538 -3.6818988 2.453646 1.3123736 2.4560127 -0.98052216 -2.4448292 -2.1348796 0.76501065 2.0292804 0.57287157 -2.1756153 0.9010789 -1.4215782 -1.0632453 -0.46367687 -2.8903863 0.2501242 3.0089793 1.5645698 -1.1919128 1.2885537 -0.44077235 -0.73781693 3.7196984 -1.9964181 0.11494009 -0.5761022 0.2473454 -4.3919735 0.17764893 -2.1246672 -0.56020427 2.896921 1.7493021 -0.13605276 2.3954477 -2.5926085 -3.4132328 -0.111655705 2.2154193 3.200283 1.7994175 0.0034075528 -2.1120832 -0.23221841 -0.14360502 -1.7018607 -6.539286 2.3360217 -0.30871817 -0.2710545 1.7434971 -1.5821685 -0.16471878 -0.6575208 3.4403634 0.34852925 5.5511794 0.22436652 2.807392 -1.5341709 -1.3622022 -5.4510612 1.4897773 0.41310707 2.9434817 3.1720822	(3R)-3-isopropenyl-6-oxoheptanoic acid is an optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3R)-configuration. It derives from a (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate acid of a (3R)-3-isopropenyl-6-oxoheptanoate. It is an enantiomer of a (3S)-3-isopropenyl-6-oxoheptanoic acid.
23623724	0.41370264 4.0659056 -0.4045183 -5.920941 -0.6488455 -4.539687 -3.7624228 4.1716614 -4.439007 4.51013 2.2011664 -5.224274 1.4415185 2.2664404 0.53917176 -3.5868413 1.8539633 0.39081454 -5.218563 1.2709302 -5.0417986 -2.3894558 -2.7097096 -7.5571837 -2.2235503 0.30630866 0.83039093 8.313699 -3.189122 -4.186387 -1.4836248 -2.6964457 -0.657508 2.1050441 3.081284 3.5066485 -0.052545592 4.8849287 -1.6752161 3.4265027 -1.4870485 -0.6975731 2.3184848 -2.9740098 -5.939227 -2.2545931 1.9316508 0.32008728 -1.2818637 4.4704046 5.963278 -0.13206457 3.359198 3.296432 1.4104351 -2.1627238 0.08774731 -2.6844647 -1.6218947 -0.44967464 -1.1584601 -4.3146405 0.7233637 6.584467 -0.044910777 3.8545337 -0.0021851659 -1.6766154 2.4302545 1.6157525 -0.04824975 3.6925766 -5.102404 2.322097 -2.2552516 -0.79469025 -4.69112 4.8911543 2.041227 4.1225696 -3.0169692 -1.0749948 0.5432314 2.2394333 0.6446738 -1.7385199 3.3270502 0.46643016 8.510633 -1.6675577 -0.38727504 -0.0059950203 1.6911908 1.5715168 -0.21595901 0.40157467 0.67885506 -1.0022339 -1.8999754 1.2134951 1.1703382 -0.09213009 -4.154626 -3.3085403 -2.8292708 1.5760723 -0.95071214 -2.7489517 1.7141585 5.0484447 -2.6097896 -2.5474617 -7.2182865 -0.3501687 1.1083218 -2.1507487 2.46453 1.9687359 2.1317282 6.0238466 3.5950675 1.0502652 -3.4639847 -0.29378062 3.3330336 -8.675848 4.9679914 6.896754 0.8629438 1.7418641 7.959142 -1.9507673 -6.2892904 3.8352857 4.446427 1.0019209 -1.8513421 -0.10035589 7.8238907 1.2162559 -4.661138 0.6486739 -1.1382519 4.9335847 7.9522147 -11.2627325 -0.89654183 3.0143876 -6.8715653 2.8488605 3.7087724 -2.9262893 -8.8252325 3.1227832 -0.12194142 -0.0722105 3.6045704 5.2101235 6.9643903 -4.085387 -5.902275 1.0988772 -3.064209 -6.247558 2.0061386 -1.1979158 6.989729 4.9334507 -4.0720143 1.5498984 1.2382876 3.516192 1.581786 1.3017312 0.26220065 -4.388485 8.260662 3.589046 -7.7899466 -6.765831 6.6131277 0.44804773 -4.1573715 0.1881156 5.6631517 2.5228953 -5.798606 2.7094882 0.3806898 3.550119 5.223288 5.1939244 -0.5434222 -3.058068 -2.4483669 -1.805019 3.0183163 3.406192 1.4782481 1.1829044 -3.9504366 -4.465705 2.6387286 4.221109 -0.4029913 -2.7352164 1.7946169 -0.60081303 3.8132868 3.5201857 -1.833683 2.2939792 0.85224384 -3.5246844 1.7701141 0.7777558 -4.0484285 -0.41373804 4.7634463 -1.3037922 0.1527352 0.69981134 -5.6386685 1.5196109 -11.263353 2.45939 0.5372765 1.7992437 -3.2283313 1.6230793 1.5875448 4.240434 -0.82515544 -4.7921586 1.6400315 1.0318571 3.3968048 -1.0978291 -1.2551206 -1.5551009 0.17578018 0.014798788 0.7393402 -2.091019 0.4660524 -1.118619 0.66219354 -1.1515101 -3.7223272 2.4504151 2.816516 3.307017 1.2403902 -0.77451307 -1.3060977 -0.8058014 4.5637517 -4.199799 -0.8242943 -3.0017865 -0.088182956 -3.7420077 -3.0020525 -1.3802323 -0.17853779 0.80055517 -0.62634176 -0.02238454 1.9716511 -0.0139783025 -2.5482693 -1.8444651 2.696385 4.7783036 6.352181 -0.16980213 -0.11307606 1.746412 1.0653486 -1.6122308 -7.192529 -2.2578468 -4.2051735 2.365411 4.1879354 -0.8454578 1.9488454 -2.1982362 5.13579 1.2264564 5.772099 2.6351864 5.42654 -1.5035789 0.95528966 -6.3199153 2.565464 0.8453417 1.4482452 4.6439815	(3S)-3,7-dimethyloct-7-en-1-yl phenylacetate is a carboxylic ester resulting from the formal condensation of phenylacetic acid with (3S)-3,7-dimethyloct-7-en-1-ol. It has a role as a flavouring agent. It is a carboxylic ester and an olefinic compound. It derives from a phenylacetic acid.
439434	-0.33706164 1.4875295 -0.83319634 -1.426618 -0.43719342 -2.9131281 -0.40566158 1.3471478 -0.6953909 0.42891002 0.47737914 -2.9673972 -0.4039756 -0.18842234 -1.0959015 -0.096995026 -0.17454095 -0.93043494 -3.3622086 1.4502287 -2.0396986 -2.2984045 -1.5014751 -2.321547 -0.9346077 0.32246143 0.14895691 1.7481469 -0.8103978 -1.6862341 0.43214816 -1.391629 0.1400186 2.5101054 1.7934289 1.2124693 -1.3645631 1.7992855 -0.2579198 1.8016231 -0.8264751 0.029206935 -0.34737766 -0.5417174 -2.5913491 -0.41238052 -0.16908514 1.2632192 -0.27192414 2.761285 1.0954727 0.30163804 -0.035415635 1.0108874 0.61105585 0.046576828 0.9400537 0.2705661 0.21264201 -1.6612408 -1.0629704 -1.8696562 2.0341778 2.6606162 -1.7032133 1.2431979 1.8257552 1.3192984 -0.07905271 0.97563577 0.60858023 2.1001475 -2.179697 -0.547145 -1.2227579 -1.0370631 -1.5074986 1.5783304 0.1644268 2.378699 -2.073394 -0.25338826 -0.75929546 2.1463172 1.1229385 -2.3530722 -0.742769 1.0929149 3.0839024 -0.1001669 -0.8084511 -0.15000887 -0.93537086 1.2538819 -0.91116774 1.0852046 -0.2789365 -0.10416755 -1.143413 0.6201043 0.96463114 -0.12779954 -1.0717504 -0.60590744 -0.39243677 -0.51037 -1.092679 0.13592722 -0.6690857 0.9012809 -0.86122847 -1.4571534 -1.479424 0.054502793 0.81927073 -1.1689005 0.698374 1.3989592 0.7421045 2.0166273 0.37280512 0.8921713 -2.0364294 -0.24977294 -0.26442194 -1.3200495 3.2254398 2.2985957 -0.89120346 -0.25186875 2.6849902 0.15559362 -1.6106508 1.6662016 1.8768287 0.14024615 -0.9019638 0.92582214 4.025683 0.23525253 -0.8561401 0.31602147 -0.44691095 1.1590664 2.6818044 -3.3399827 -1.8471187 2.2636106 -1.7214885 0.6989831 0.24115743 -0.31300274 -1.9610552 1.1624371 0.24211885 0.47844976 2.9316807 1.5271615 1.6743311 -0.5930043 -1.8497554 -0.016852409 -0.36712635 -2.275453 -0.41707748 -1.5567386 3.4732103 1.5869706 -1.0294054 -0.033592455 -0.4819578 1.7555311 0.9234757 0.2602807 -0.6391883 -1.235416 3.1378896 2.3720477 -2.9731894 -3.483377 1.2840832 -0.85349137 -2.175066 0.20967181 2.2593663 1.6142931 -0.5926556 -0.27987522 1.3044428 1.6891145 2.4839873 2.2702072 0.6925204 -1.3645666 -0.8003441 0.039680287 1.0041902 1.232846 0.6423158 -0.55273163 -1.8927894 -0.22490433 0.89461213 1.8152063 -0.5118447 -0.6440175 1.1016701 0.20348129 1.087918 1.1278312 0.082507655 -0.41480258 -0.504477 -0.7011085 0.6670853 0.87053895 -1.4013392 -0.7106144 1.4050987 -0.013779923 -0.63135976 0.5562979 -1.4651649 1.6040992 -3.3374949 -0.36738706 -2.1619494 1.1238921 -1.6249095 1.4895521 0.6254915 1.6867355 -1.7803093 -0.37729305 0.8793301 0.7334899 1.5992923 0.023801092 -0.88412505 -0.5797874 -0.67117256 1.0964478 0.39557102 0.58006907 0.71955144 -1.4923224 -0.65457976 -0.70027196 -1.2640615 -0.5377277 1.9558285 0.6683029 -0.86538565 0.86899614 -0.38001817 -0.21506383 0.77619255 -1.9206992 0.4162426 0.79877484 0.48906493 -1.1852628 -0.08564621 -0.28328216 0.9271067 0.4834297 1.9729459 0.09906384 1.0258096 -0.9535987 -0.4342605 -0.28286636 0.55467975 1.0958805 2.2272372 0.3723342 -0.09433468 -0.76682854 -0.4933439 -0.55228734 -1.85543 -0.713676 0.59047806 0.23748523 2.1655333 -0.9022367 0.10032883 0.27381676 1.03396 -0.06670347 2.9722207 -0.75459975 1.8653128 -1.9231355 -1.0526109 -3.1046708 -0.48206133 -0.69483465 0.8690403 1.3253082	(S)-3-aminoisobutyric acid is a beta-amino acid and a 3-aminoisobutyric acid. It has a role as a human metabolite. It is a conjugate acid of a (S)-3-aminoisobutyrate. It is an enantiomer of a (R)-3-aminoisobutyric acid. It is a tautomer of a (S)-3-aminoisobutyric acid zwitterion.
86289275	10.875825 22.994263 8.0759735 -11.78994 5.847618 -25.841879 -8.1723995 17.1459 -0.31239945 17.471556 24.487255 -16.423946 2.2700253 7.4857955 6.6116757 -13.165653 7.6374664 3.8659434 -36.48248 12.059727 -21.267097 -18.23003 -17.176369 -22.901104 -19.754827 11.209456 5.601427 24.566605 -11.785863 -18.611761 -1.0080937 -5.3562164 0.19796266 17.99484 27.197245 12.519738 3.3288083 24.507158 -0.62793195 8.407561 -11.559072 -7.344096 -5.067859 -9.321006 -21.512495 3.6337483 7.4361234 0.49171117 -5.6508865 8.952633 27.047068 2.0252032 17.806517 13.52399 19.367083 -10.3103285 1.7456342 -1.6099944 -8.262129 -14.501329 5.6160016 -16.746494 7.649396 20.608015 0.55180967 0.44187945 8.081956 0.7722655 8.698029 -4.5849047 2.8993742 5.182857 -22.190077 8.759154 -3.2946916 4.629627 -20.216465 12.430185 9.191065 7.0174346 -11.658386 -9.853714 0.19240044 13.942403 3.3942976 -2.6897182 11.210468 8.10135 22.491848 -13.991656 -2.27719 2.215312 11.914984 0.750271 -9.187788 -1.0921937 14.628466 -1.4466763 7.729966 7.1881423 12.457152 10.150436 -13.546976 -1.592681 -7.8407273 1.3005974 1.6330416 -2.195735 11.2432785 25.69548 -21.249392 -2.6731424 -19.045979 -5.866215 14.842451 1.1543902 -7.928286 4.6512794 18.55104 19.079987 28.478304 -2.6033294 -21.611525 -0.08441159 17.000795 -35.611744 32.93996 23.984264 -4.6987734 26.732546 19.065365 -6.328187 -19.603115 19.6953 28.574684 -1.2147063 10.860542 -0.38454962 32.829987 17.4999 -2.72396 -5.3628726 5.7024307 18.670471 31.215607 -32.14528 -7.1611915 32.311993 -27.092094 1.2795489 13.365636 0.42180455 -27.489025 3.075098 -7.016475 5.7083025 16.774458 25.157835 31.099747 -12.347282 -19.912485 6.6990495 -20.869686 -14.3791275 15.81365 -10.825874 26.803228 18.741217 -20.578157 3.12046 7.9330935 17.392097 9.484866 -4.8021317 0.5385342 -5.7976594 30.152945 10.967923 -4.2804484 -10.252178 1.849592 1.1910907 -9.4880295 -3.2915404 15.766166 2.4633515 -5.176163 -3.9542136 6.0101695 4.282476 14.323509 20.179165 2.006519 -3.8910797 -5.4113584 7.9963865 6.3620157 -1.1889837 1.2927537 0.5687436 -9.943435 -9.439435 12.551354 17.025051 4.106069 -0.38610095 3.3833075 -5.5876927 14.705464 11.08756 -1.5969992 4.4227943 5.0186954 -3.3354907 1.3953401 7.396096 -4.195701 3.1207187 17.013283 -2.9683065 -4.8462324 -1.3425143 -13.057888 9.687521 -26.906614 -6.7929034 -8.504669 -2.0366902 -1.7985218 2.0278199 0.610587 14.270792 -6.2969427 -9.795278 2.8771083 1.2336463 24.512993 -7.286912 -6.305238 -7.6430326 5.476606 -1.6556829 0.3745803 -8.884652 12.504571 3.2863274 2.5435984 -6.0740557 -6.1190033 7.9213743 18.474535 7.414177 5.5588207 1.5290785 -0.1383149 4.4602356 11.186664 -22.000114 -9.938944 -8.066138 1.5507003 -10.911702 -5.5802135 -6.058038 8.943528 -2.4635518 9.512044 1.012345 15.1964 -7.841607 -3.5429578 3.6430304 14.001771 1.020003 19.526123 13.463936 -1.1939156 -12.092855 6.28432 0.08270466 -2.1782494 -3.362871 -12.099386 0.819182 17.974602 -2.8369403 0.7004743 -10.649977 11.855376 1.3500767 19.556776 2.4384925 16.786905 -6.5537176 7.1620464 -16.892443 -0.59521145 10.088267 6.195851 8.901264	(2E,9Z,12Z)-octadecatrienoyl-CoA(4-) is an octadecatrienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z,12Z)-octadecatrienoyl-CoA. It is a 2,3-trans-enoyl CoA(4-) and an octadecatrienoyl-CoA(4-). It is a conjugate base of a (2E,9Z,12Z)-octadecatrienoyl-CoA.
44229244	1.1162001 6.8475003 1.588055 0.87252355 2.2888324 -10.144179 -0.37934664 3.1967647 4.666626 2.5043461 2.39672 -3.7351174 -2.4679294 5.3769507 2.642444 -3.8105993 1.3328477 -1.4025456 -11.953782 5.8552713 -5.0248733 -6.88515 -8.363943 -2.211983 -6.2225513 2.4924054 -1.6529058 2.4423733 -0.2893759 -5.505729 -0.9488747 -1.2589393 3.1788557 3.432485 8.870254 0.7530701 0.23205112 4.7129345 0.94682395 -0.9549447 -6.042495 1.6206392 -1.6749696 -1.0778619 -3.583889 2.3127933 2.9496148 0.33988053 -1.8885354 2.6699545 6.898847 -3.03216 5.4109936 2.1724174 6.4708943 -2.2332888 -2.6817334 -0.7660935 -5.430386 -2.2976053 2.8869877 -2.9889565 1.1874764 2.763119 -2.4723399 1.9425251 0.07022199 1.0325971 -0.69169825 -2.7933023 0.32630336 3.902553 -6.2444005 -0.39916566 -0.4065976 -0.42668083 -9.083274 3.610081 0.49546945 3.5854478 -0.642722 -4.5773582 -2.141411 0.9861078 -1.5111814 -0.07046554 6.8843765 1.9179407 3.6921723 -0.93044937 -2.430511 -0.7770611 1.0072446 -0.5086397 -2.6577568 0.27222422 6.0957465 -0.20777115 -0.5062363 -1.9248629 4.190859 0.99722666 -6.5131793 -0.48028696 1.9654433 -0.7018457 3.8542483 -1.6940184 2.8225393 4.3261023 -2.9763987 -0.59979063 -0.31548333 -0.8096244 9.43481 -1.3218068 0.83930266 -1.4199597 6.1941476 4.571677 7.2736626 -1.8865247 -10.241158 0.8423872 4.1646104 -10.457211 9.712578 5.289381 -1.413542 5.8410015 3.277828 1.5374451 -6.6256623 6.826582 12.206383 2.5541527 5.4733515 -3.395519 7.5504265 6.9752617 -0.8260046 0.7379228 2.9853895 3.1679573 11.491953 -3.5827148 -2.4244618 8.967732 -6.256216 1.9082625 6.862091 2.1537583 -10.269253 -1.7237452 -0.6628431 2.8856108 8.754351 4.6035905 8.157283 -4.0993705 -4.9704537 1.7180129 -6.2415195 -1.1587293 4.3906136 -5.4641805 13.4022255 3.1648698 -5.572417 0.17756316 3.6674132 3.7970603 5.466993 -2.6868787 0.10851158 -0.33166412 5.9341497 3.4644017 3.3934286 -0.45079017 -2.40481 0.42779994 -3.7953992 -4.1857977 2.6839972 -3.563869 -0.26181692 -2.5229313 1.523008 -1.5314621 6.926841 4.2063475 0.40644887 2.1678593 -3.145553 2.763993 1.8282125 -1.0769029 -1.5638044 -0.86223847 -1.305595 -4.7683954 4.70072 5.8349605 3.5669162 2.252416 0.5155936 -1.0866541 3.5650473 5.227502 0.45208538 1.5926389 -2.2970176 0.2719353 -0.4588536 2.7762313 -0.20929386 3.9093585 4.2730494 -2.2570276 -0.40109482 -5.663691 -1.8799368 2.7685268 -3.5510364 -6.1551003 -3.776338 -2.6365044 2.7761023 -1.0067009 -0.4943207 3.7929547 1.3051168 1.9854225 -0.8332953 -1.693531 5.620241 -1.7999876 -2.8061373 -1.6277051 0.923899 -4.0314207 -3.0390887 -1.4060957 5.153979 -0.4915484 1.518186 -1.7348573 0.04991195 -0.3132518 2.3545895 2.8110738 0.7478265 2.392581 2.4178813 5.1551747 -0.66414887 -9.228845 -2.536292 -1.3486086 -2.5231996 -1.7921677 -0.5418698 -0.25371176 1.3395377 -2.863072 2.2074933 2.8586626 3.4815989 -0.41372532 0.67966473 3.1714947 4.1050887 -0.13153046 8.109079 4.7473555 3.3303597 -4.1077523 0.9060584 2.3293731 3.8028207 -5.3189197 -4.190222 0.8352822 4.973897 -6.7724557 -0.75264114 -2.5746205 2.8869634 -0.23234993 4.1388736 -1.3917108 6.76826 -2.2751808 3.2209926 -4.675782 -3.1998172 1.2439698 3.9966698 2.5922256	5-amino-1-(5-phosphonato-beta-D-ribosyl)imidazol-3-ium is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as protonation of the endocyclic nitrogen at position 3 in the imidazole ring of 5-amino-1-(5-phospho-beta-D-ribosyl)imidazole. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 5-amino-1-(5-phospho-beta-D-ribosyl)imidazole.
86290206	4.0101423 5.1618643 3.1594594 -11.951389 2.758202 -7.7184014 -4.025573 9.572282 -8.933543 4.8189063 8.249745 -13.881218 1.7987914 -6.279837 -4.249882 -7.8830433 -3.077132 8.3447895 -12.106249 -1.6622386 -9.5478945 -5.501385 0.690756 -20.629883 -2.7785738 12.232261 1.1102016 12.676321 -9.31079 -9.008888 0.5212225 -8.9274845 -1.3263206 9.427236 9.7176285 8.447215 -8.10742 21.679815 -3.135381 13.492524 -4.935681 -14.692507 -0.24223132 -3.9644861 -16.56784 -0.38929126 -4.7610707 5.16102 -1.5220872 10.04064 11.305017 5.6136365 8.685478 9.463602 7.7954044 -11.112833 3.8408341 -3.8891416 0.3554124 -3.779388 -3.3700423 -16.902533 1.6223493 18.964985 9.721729 1.608808 -1.1825243 -2.593156 6.2515616 -3.1237836 -0.30739743 -2.157825 -7.9177704 9.231598 -4.6849837 0.139851 -1.23551 8.257217 1.4878286 2.1667027 -10.840056 -4.039523 0.037820943 10.069514 3.9104252 -0.55535245 5.4297366 6.100442 17.152388 -8.554254 4.192876 11.311889 8.017154 -1.5595187 0.73380136 -1.6083909 2.8831396 -1.0360254 8.475621 11.220559 8.557534 7.3728437 -7.900442 -1.7473283 -15.267118 8.638571 2.9306653 1.2465937 4.988795 15.092779 -7.2884603 8.989671 -12.681581 -2.0018225 1.7830588 -0.90835655 -0.8966007 5.288121 9.73587 14.028155 18.378395 5.348257 -10.733326 -1.8041525 4.701366 -21.648787 11.095643 16.833199 3.0036616 8.688299 18.62199 -11.261065 -6.649133 6.8141017 10.1364975 -3.692289 7.3636856 5.0577745 21.43409 -1.5552571 -10.878923 1.7984811 0.29667565 8.344328 16.61733 -22.979355 -7.3565807 16.003754 -11.367416 3.1016407 4.5204372 0.23526879 -10.77519 3.866293 -8.208135 5.1129766 10.114072 15.808638 22.209457 -0.43595344 -16.388205 3.6093392 -8.799578 -12.508489 11.04549 0.22556734 8.961207 14.499461 -8.171031 11.839084 6.5426164 13.538494 -3.3434937 2.593778 -3.8101277 -2.1139984 20.713873 8.279989 -19.252691 -21.991964 4.0343466 2.131102 -7.3635197 3.2299795 11.163378 7.1084075 -4.5612655 2.2498953 8.667087 15.036853 4.3426332 21.144617 -5.0215263 -0.7218274 -2.9336627 1.5352049 1.9414271 11.510081 7.7570076 2.0264719 -12.324106 -1.6385463 5.722379 6.9042983 2.549733 -12.3850155 2.3031561 1.4300804 0.6500357 2.7480476 -7.8672185 -1.8200635 7.894108 -14.587114 0.99023515 -2.1349986 -12.410966 -3.965878 13.750313 -4.9273458 -5.438007 9.180267 -9.23988 7.871736 -29.03881 3.6225119 -7.1728005 0.94336015 -11.676522 11.150818 0.24186659 3.2171917 -10.145652 -8.671936 2.7828035 1.7781187 19.16922 0.12670635 -6.0379915 3.0110846 -0.8221767 -4.509444 4.7691507 -3.897532 5.2902174 4.029849 4.817921 -3.3389542 -7.1242743 10.628755 10.175193 -1.9491115 -3.0663047 3.066147 2.0308602 -3.77085 10.32008 -11.166313 -10.247034 -7.2229347 3.3633912 -9.357272 0.06557046 -6.6542335 9.516807 0.7734834 -0.06638044 -10.529601 12.370423 -5.2372847 -8.754556 -6.4051995 4.719227 5.6672297 1.5675564 16.214369 -5.771187 -6.9147015 10.024016 -7.205885 -9.094467 -1.951657 -4.8823357 -4.8145924 13.325593 6.8398275 2.9681656 -3.0961027 9.324142 7.369885 14.862557 5.271283 9.366874 -0.7824829 4.9553723 -13.4497 9.163936 -0.7844571 7.242478 8.9946995	7-PAHSA(1-) is a long-chain fatty acid anion that is the conjugate base of 7-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 7-PAHSA.
44191151	1.6368682 7.593772 -0.9875334 -4.3051662 -2.7074614 -7.0815687 -6.0916386 2.4341981 -5.555029 3.0369575 9.213388 -5.8756313 3.2351694 7.7628994 3.8167253 -2.8044603 4.2149434 1.3052195 -12.277061 4.3052444 -4.1588435 -4.6594567 -1.5344424 -5.5419726 -4.628685 -0.5341679 3.7940214 8.574161 -3.4687018 -3.5520623 0.27402893 -2.0923686 -0.051086187 3.073348 7.5543494 6.4030976 3.1709878 1.0056626 -0.42973918 1.2631434 -0.75811654 -1.6155672 -0.5011533 -2.4636674 -2.0519843 2.0162623 4.3333297 -1.8669032 -1.0675786 1.4547873 5.996959 2.0986369 1.7185875 2.4280128 -1.3661702 0.066876896 -3.2467191 -0.0034239665 -0.73351574 -2.8113756 -0.67282635 -2.3902977 0.065886445 3.8779495 -1.0153123 1.705296 2.3762403 1.3886573 0.4080251 -3.4120603 4.096194 2.2915037 -3.895728 -0.35893527 -2.156869 -0.2569064 -6.5987744 6.5369062 4.604367 7.319171 -1.1742785 -1.5727881 1.1824218 3.2451446 -0.44077075 -3.0663097 -2.3404243 -2.6343307 7.0839515 -2.3904712 -0.3312441 -3.8277097 2.3147454 -0.4011206 -0.21195906 2.595063 -0.45888913 0.6151657 -5.5573125 0.744381 2.7350442 -3.5322843 -5.0327973 -2.9031067 1.0790976 1.3278923 -2.3472452 0.5312848 2.7555962 -1.2614952 -3.263993 -3.9183934 -5.6132145 -3.7946076 2.447516 -1.9737796 -2.7336245 4.2031183 2.367902 6.710082 4.5441504 -0.22317438 -0.8050693 0.7969751 6.064568 -8.563271 5.8068724 5.5482755 -3.510749 0.7197597 4.1648474 -0.1311993 -5.6079793 -0.49900967 5.848872 -0.7896727 -1.2995812 -3.8082533 5.1628103 3.9313676 -0.84774256 0.2746066 0.5569595 4.2336597 6.4234743 -8.21089 -2.2949343 2.3673134 -3.9378407 -1.8260897 3.025212 -3.31671 -10.20656 3.0847387 0.7562357 -1.2420994 0.39588806 2.8417487 3.93533 -4.084732 -3.341888 4.6612606 1.0436155 -3.22669 6.205975 0.27674383 5.766796 4.4879303 -0.4403053 -1.541447 -2.3960629 6.712381 1.7014974 -0.9220876 -1.9683295 0.9057189 5.8643165 1.1998729 -3.2343655 -1.9780432 3.3175805 -1.531782 -7.8757067 -2.1618683 2.6933815 -0.32226333 -5.1682115 -0.29033536 -0.0012153462 1.5097274 4.5617456 3.7826254 1.9220729 -2.8289163 0.91753584 2.1963823 5.0326366 -1.3907917 1.7085309 0.44848445 3.27778 -1.9391193 1.163376 0.50442475 1.7977483 0.55528593 0.88925636 -4.1036677 6.610894 -0.60241634 1.5754684 4.0759673 3.000569 -0.75853974 2.2135465 -0.83611035 1.6654803 -0.59823954 1.4957167 -2.733855 -0.0789356 -0.1849815 -3.5473192 0.2808505 -5.084182 1.5085791 0.046962023 -0.9430592 -0.30065694 1.1667385 2.1271203 5.181775 2.6512756 -1.7372929 1.4809093 -4.3954854 -2.1301033 -2.2740073 -2.6757033 -4.8662744 -3.1141932 -3.1047864 0.052349634 -2.6123974 2.860087 3.1226766 -3.1511884 0.2753819 -2.9989934 4.161446 2.779486 4.3986216 2.491694 1.8435099 -0.8925406 -3.9291992 4.7956696 -1.4598874 -1.7188483 -2.6833024 1.571687 -4.789403 -4.4683533 -0.68960595 -3.754537 2.6554313 5.61088 1.2695405 3.5540752 1.3315613 1.375499 -2.652608 -1.2005593 3.4079459 3.7661502 2.5377598 2.986261 5.3891034 2.4025269 -1.3635954 -7.4807405 1.0304989 -4.0910616 6.3641453 5.1313033 -0.36819327 0.58250535 0.6652787 5.194919 3.2771578 1.6924328 1.5534555 4.1229386 -2.490131 -0.5005712 -1.6362659 -1.3415464 1.2273363 2.1469216 1.1950728	Pyriculariol is a member of the class of benzaldehydes that is salicylaldehyde which is substituted at position 6 by a (1E,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dien-1-yl group. An isomer of pyriculol. It has a role as a fungal metabolite. It is a heptaketide, a member of benzaldehydes, a homoallylic alcohol, a member of phenols, a secondary allylic alcohol and a triol.
11986118	1.3924358 5.812328 -4.122334 2.0611787 -1.2560608 1.9440267 -5.5268297 0.6394006 -6.2408905 10.210103 4.679511 -3.2181988 3.3253126 7.1272516 1.960024 -7.180247 2.403322 0.19013302 -3.0487213 3.3573349 -3.2275422 2.5360255 -7.7647653 0.36552107 -1.7641037 0.051425114 -2.7046854 2.677079 -1.2407433 -8.289104 -6.3493257 -0.11249059 -2.2390656 4.326305 3.5289965 0.8804918 2.5104313 6.4550133 -0.23963195 0.204826 0.059374254 -2.7562206 6.0196633 -0.2948002 -5.830832 -0.541097 3.8858151 -4.9050326 -7.298627 -5.8825793 8.56007 -1.2843804 5.0758867 2.7759163 -1.7748156 1.0535626 -1.0671409 -2.5428696 -3.291472 -1.8104334 7.895465 -1.570731 -1.7281983 4.661481 -1.3427473 4.376161 -2.7390041 0.32568687 -1.416133 1.1781723 -0.47689044 3.1017947 -5.7016416 -1.2244444 0.6675871 -1.6834886 0.47308165 2.3557522 5.635928 4.854454 3.5583065 -1.5216345 1.3660412 8.448732 -4.100229 -2.9839854 5.46067 -0.23942587 6.35847 -1.0777129 -1.7623941 -1.8985358 0.13153435 -1.1404223 -6.4295435 4.5052586 -0.17244405 -2.9099796 -2.9646394 2.4358308 -1.3611872 -2.9244897 -4.2575827 -0.33974618 0.84294564 1.2946026 3.014894 -1.3515239 0.821967 6.2233934 -4.5442142 1.4853683 -6.518204 -5.415175 2.6561816 2.3273938 -0.88972527 -2.2091048 -0.39019305 5.401593 2.6708338 -2.730302 -5.597267 2.105973 4.5737123 -7.414385 5.347477 2.4125655 3.972186 5.315139 5.7359686 -4.1833453 -3.7647436 -0.9213034 3.2385206 -3.7923832 3.297728 -1.3435466 0.5022397 -0.060608655 -2.8336217 2.9558818 6.0097947 3.7757702 5.654244 0.12393424 -4.413496 3.0481255 -3.3492033 -0.7499547 1.7108806 -8.471948 -7.949399 1.6617403 -1.215958 -4.6362896 -1.0149935 4.0575333 2.0203617 -1.0080357 3.3873 1.4366962 -8.125241 0.5300215 2.717574 -1.2015429 5.402891 2.6217797 -1.7655609 0.105494946 -1.159359 -2.3904014 3.1343477 0.04157189 4.301229 -3.3466923 7.3421493 0.44230565 -3.8298197 0.7325596 4.4594817 4.058653 -1.8922607 -6.011834 4.0053844 1.7027385 -12.075049 5.614114 1.1820302 -0.5698285 11.791215 3.7241006 -1.460999 -4.734015 -1.7033088 2.5422258 9.273412 2.2434156 2.9378679 2.661317 0.2516161 -7.7181044 1.8441668 3.3985753 3.6889195 0.3359204 2.7249098 -6.782492 5.166736 3.0632336 -1.90777 10.136604 5.919192 1.1841823 8.769845 -0.9113188 -2.864352 3.0121324 -1.1487788 -2.0079846 3.0495799 -10.705637 -0.45042494 -3.8958797 -10.3953705 -4.2484093 3.2026477 -3.8710027 3.146609 1.0540565 2.881531 7.9492254 4.1931086 -2.4684029 3.4356194 1.9099181 -1.0922892 -0.16267565 -0.97362155 -5.803905 2.093583 -6.7489686 -5.4926515 -1.1550783 -6.3520985 -4.2797985 4.0598106 -0.5868534 -8.829055 -0.96118855 3.7671502 6.4067545 6.360322 2.7194078 0.01632014 1.1091921 4.242708 -3.7735734 -1.0888076 -5.4401717 1.0874395 -1.2165872 -5.686789 0.4074802 -3.9911964 -3.2799757 1.0256151 -0.77325815 3.8629398 2.9203386 -2.2902634 1.2981374 2.2211642 4.688298 7.2941017 -4.0430846 2.6125765 6.2820177 -1.8032641 -6.4383507 -5.6746492 -4.9716253 -7.1409006 3.1123765 6.9600773 -2.6578794 -1.8813958 3.339218 2.2825246 2.4166238 3.5391934 1.7329996 6.4246273 -1.2509766 2.8709922 -3.2075028 0.14705372 6.2520413 3.636584 2.2103035	N-(2-ferrocenylethyl)maleimide is a member of pyrroles, a member of ferrocenes and a member of maleimides. It derives from a maleimide. It derives from a hydride of a ferrocene.
71297976	-18.692589 42.29328 23.998945 -4.523742 5.1749854 -120.99569 15.084217 -2.214013 73.33975 27.248459 -1.2176598 -28.732307 -57.278988 35.193302 32.096367 -18.562803 32.21313 -54.956978 -144.56754 69.5177 -35.747364 -94.10318 -69.75171 -31.314661 -55.101566 13.293755 18.036219 38.60494 9.348361 -39.366814 15.039794 -12.536527 18.489532 54.49551 102.52885 1.879904 -30.956644 64.70007 15.892136 1.279881 -65.71549 27.914467 -11.61871 6.657945 -19.60728 -1.5309956 -6.041306 43.344803 -6.744967 129.56166 45.8983 -19.745811 62.711765 11.936605 97.0638 0.11142294 -23.216835 61.23687 -23.413519 -14.024268 28.432556 -44.35993 7.22628 33.97226 -39.838284 1.6023248 29.716774 23.234436 -2.239578 -45.56417 4.6862035 28.197348 -67.83354 27.440796 -1.2900227 -40.030975 -108.43614 68.23493 -4.881171 16.375412 -62.80698 -44.806442 -34.16378 19.069036 36.554424 -16.458979 54.497463 17.219927 51.120277 -21.221632 -9.746506 0.63017946 -1.1621057 25.572502 -13.751619 -29.88028 55.082294 16.103748 1.2346054 -23.008339 60.944363 -5.205232 -85.02908 -4.235563 53.59182 24.77489 -9.501345 3.9651134 10.401233 35.237797 -46.362446 37.993763 20.35729 -10.865776 89.77854 -58.019802 -25.9891 34.021805 63.5075 49.619473 57.082073 21.416224 -68.93676 -22.881086 43.895912 -122.47731 103.388985 50.299408 -75.336624 51.728043 1.14059 27.283846 -79.82948 105.47771 129.95401 27.51416 30.080704 -21.41817 98.57504 85.25733 -49.66101 -2.4540865 20.538528 28.937248 136.7507 -51.495487 -46.15674 102.543755 -78.093216 12.7381 52.667343 26.465385 -59.30144 26.285044 0.81759095 34.715626 112.41255 63.480812 123.8234 -26.890556 -116.40643 4.8210125 -56.2938 -3.7850175 37.868958 -17.166025 170.59096 49.98598 -70.69207 0.5555433 50.093132 68.94924 51.778328 -13.768559 -19.93169 1.2843801 84.549126 81.16672 -21.027391 -15.367031 -64.6139 14.908226 -60.517178 2.961422 7.815116 -21.180515 15.425839 -48.817078 21.880415 -5.3418374 41.95307 32.48638 16.742653 40.6133 6.375804 43.833748 11.1287155 6.0905933 14.155456 15.666378 1.8638389 -11.809937 33.484642 84.64374 31.707521 -7.086031 -13.01623 3.9411426 -4.79136 48.862537 11.943883 -18.739605 -45.880733 -25.232367 -31.414785 53.91119 -15.296127 -0.477818 30.4966 -34.9561 -13.255814 -1.0907284 -6.945066 58.132347 -26.63975 -57.011276 -60.680332 21.898546 26.223024 33.71802 -1.6262128 15.650372 14.73637 5.6728926 -12.713381 11.095368 66.075325 -5.9967923 -87.10586 -39.060776 -16.711304 -5.9553194 -0.873367 -18.804245 51.146538 13.881626 10.940705 -45.30496 -17.016127 -12.369765 21.53741 21.022984 -37.184353 34.794907 37.088238 51.878777 1.1027794 -90.35428 -38.77278 22.179682 -41.996674 -40.597622 14.824063 -10.555087 13.788138 -26.025938 42.492405 37.310486 63.747963 -15.881294 6.312842 3.2694206 10.83277 7.129307 93.530876 84.808685 -12.040733 -42.068592 47.170654 41.613514 0.8246295 -16.578342 15.601201 3.6342695 60.88431 -55.74493 -34.904995 -23.438112 74.61504 19.400976 35.109562 -38.80318 107.466576 -10.78041 28.80623 -93.70944 -18.188126 -22.89262 52.11588 24.69207	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{beta-D-Galp-(1->4)-beta-D-GlcNAc-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc is a branched amino oligosaccharide that is an pentasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched pentasaccharide unit [linked (1->3)], and a branched beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched pentasaccharide unit [linked (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.
155011	-2.3162973 3.0174408 -4.020264 -2.4277678 -1.8094498 -5.030367 -3.708605 0.050560713 2.5179372 -0.6406376 9.814719 -9.783323 0.42340612 15.313593 6.4405446 0.34499314 7.090768 1.3477383 -13.268306 5.3659277 -0.6305233 -7.0583887 2.5366504 -3.6062064 0.77274394 -1.8293281 -0.91607296 10.518355 -2.096743 -3.3441966 1.2043793 -0.2556785 4.1810412 5.9418316 2.070493 5.780333 -1.2988334 1.7412416 1.82112 -3.2619731 1.5339677 2.321701 -2.2917516 -10.507741 3.8033106 -4.241231 8.102932 -6.3067904 4.7914677 6.3971095 5.5656714 -2.13474 2.9608114 6.383871 -1.5390719 3.6257126 -6.338779 -4.4665813 -3.4597106 -2.9834497 -4.527899 -1.6371331 -3.8973505 2.6953642 -2.4404519 -3.5161614 2.5854545 5.0263724 -2.2908666 7.769085 4.6024218 -2.011619 -0.8440864 -0.7096225 -2.298436 -5.453558 -8.783954 11.805332 11.179174 11.144557 -1.3580569 -5.3825088 -0.7668593 1.1644912 0.7533052 -0.4094902 -2.6245031 -5.29769 11.12975 -4.3231354 -3.3065283 -3.909563 -0.13862292 0.40641618 2.366015 4.3985705 3.660091 1.5632006 -2.3914006 0.39838043 0.29196894 -10.638476 -9.166133 -2.5098224 5.7040615 1.5322467 -0.9294823 -5.9249153 1.7872707 -0.8516295 -4.7806363 -2.7980192 -3.7585812 -0.7781349 7.0824776 -2.4544225 1.1052599 -2.6882815 2.4065073 5.945739 6.2131443 0.47606158 -5.542776 -2.2100985 8.728682 -7.185802 7.9296956 2.5772123 -6.134064 3.452137 3.5137963 1.2507501 -10.23485 0.37653852 11.824302 5.859169 0.24941862 -1.4198871 5.0439515 10.71762 -5.7095776 -2.9452112 -6.4146166 3.810118 8.948029 -7.1139646 -4.1518955 0.48035955 -6.6427402 1.2622732 8.320055 -2.3792973 -17.720058 4.395724 -2.8080125 2.8683789 7.706361 1.7309313 -1.6783175 -8.108746 -4.0962296 2.2583816 -3.5785465 -2.0012162 9.221594 -5.719735 10.979167 7.418377 -2.7985919 -4.909957 0.6691907 1.7690964 5.658719 -3.1524293 0.3824437 -2.060878 4.847762 2.7118025 -2.4576924 4.2594185 3.7369366 -1.4355268 -7.5007753 -5.009373 3.1422856 -4.405685 -7.627374 6.5635157 -0.0127619095 1.2659055 1.3215873 1.1756341 2.3437662 -0.8219042 -7.0352273 -1.7823246 2.8582933 -5.494916 -0.6215974 -1.154376 2.2097204 -7.58879 3.0140846 3.498821 -0.014199737 0.55861133 -2.0411565 -3.2706227 4.8192887 1.1852206 -1.8072039 8.536361 0.097252175 0.7302331 3.401298 -0.113452196 0.074703865 6.48151 0.28336915 -2.4955227 2.6964834 -7.8106384 -3.8445609 0.62902117 -6.819426 -3.1396902 8.514087 -3.9059098 2.3093085 -6.8873816 6.130304 10.10584 1.6006668 -3.6004357 -2.84492 0.331711 -2.6035266 -0.56109536 1.2545277 -3.738354 -0.84232235 -7.364488 -5.844766 -0.99572504 2.2466362 -3.2619314 4.5404634 -0.67441475 -1.0741265 0.0259168 -0.0380899 5.7640424 5.327553 -0.66654074 -2.2615924 -2.0615413 1.8757111 -5.9676657 2.7494867 -5.2006245 -0.08709881 -7.683952 -6.204721 4.3201313 -5.19245 1.3118844 1.5023618 1.6661013 -0.1483255 3.9257135 4.1227064 -2.6649804 0.8854097 11.02583 9.317232 -1.7606266 6.3965926 4.432104 3.7814121 -2.8266146 -12.3348 -7.253807 -8.334809 7.72015 8.290796 -6.98404 3.451707 0.6647502 7.6335564 1.3102785 -0.25593325 0.880314 8.595455 -3.2220201 1.6650621 -6.3922257 2.5960422 -0.7628608 2.0665092 7.050791	Aurantio-obtusin is a trihydroxyanthraquinone that is 1,3,7-trihydroxy-9,10-anthraquinone which is by methoxy groups at positions 2 and 8, and by a methyl group at position 6.
86289535	-0.9087153 2.027264 -2.900841 -4.537702 -6.6284037 -3.442819 -2.4956992 3.5566335 -0.30426195 4.5774555 7.47088 -6.0372763 3.8114789 9.947504 4.632537 -2.1363385 8.261182 0.37123394 -11.648275 0.15065667 -2.1758878 -6.6039634 -0.5019728 -7.0362215 -2.5197945 -3.3282685 1.0496858 11.345385 -3.5704584 -4.4598346 -2.1854131 -0.09641421 3.1269193 4.8736043 4.902903 4.598274 0.7251216 2.3845453 0.9975797 -1.3186895 1.5234277 -2.033742 0.120339155 -8.480183 -0.16609791 -0.827051 5.9467654 -2.9544835 0.61055046 5.3988643 7.1514215 -1.5151415 4.5500035 6.313596 0.35995346 3.687718 -5.743268 -4.059228 -1.1543761 -3.1231058 -0.8008857 -1.7249985 -2.4955366 5.1516476 -2.535315 0.97256696 4.041913 1.9316285 0.7293972 4.348947 4.948799 1.5865543 -4.41569 1.1674299 -2.5132756 -3.3480926 -7.926723 8.942163 9.146294 5.832255 -2.5325656 -2.257836 0.08063671 3.868845 1.6862326 -0.99434537 0.36148486 -3.6377325 9.046256 -3.7325392 -2.1434937 -2.7259324 2.0467818 0.78305787 -0.1579074 2.2606204 4.5760245 0.17356515 -1.7109268 1.486228 2.5363584 -5.7794547 -7.5372176 -2.0659661 2.274805 0.9265168 -0.9116001 -1.1471562 2.6064637 1.248356 -4.2763753 -2.5688555 -5.7995725 -2.789461 1.8820255 -2.4856312 -1.4498796 -2.1073625 4.85468 8.886402 4.6987963 -0.4771123 -1.1313334 -1.0837123 4.6874576 -8.609546 5.8997455 5.5715623 -2.8002877 4.4572697 4.4125705 -3.105593 -10.24607 0.041406006 10.622052 3.5548294 -0.26079556 -0.053843915 9.302889 8.729325 -6.7373834 -1.6568426 -3.3981519 6.169367 8.888667 -11.464066 -4.9379363 2.4151726 -9.291971 1.3658857 3.5370924 -3.2943883 -16.756762 6.463458 0.54780936 0.3670031 4.769737 5.672187 2.068482 -6.5655527 -3.4093285 3.8382788 -2.7161603 -4.336773 3.8802865 -3.0155082 7.7860327 6.945452 -3.3745432 -3.3198533 0.1846228 4.6573787 2.6895945 -2.1692133 -0.79302996 -3.4755635 7.5632935 3.4181986 -1.9465142 3.2845716 3.6648946 -2.5435057 -7.236698 -3.457762 3.2880132 -2.4860477 -8.395552 5.0016794 -0.11838564 0.49105683 3.563401 5.7492814 2.533007 -1.2336607 -3.030283 1.0485052 6.511671 -3.836965 0.7259796 1.6301968 0.64916694 -6.4672956 3.6251912 3.6186676 -2.5308216 -0.3999582 -0.45789504 -6.6292896 4.2403827 0.16270706 -0.5649487 8.810332 1.009082 -1.5867462 5.296235 -0.323411 0.7070879 3.1873643 2.9921384 0.3142518 2.2610722 -2.4818857 -3.5054216 1.1460291 -10.031062 0.311663 3.307878 -3.072355 1.2343236 -3.8980181 3.7420392 7.063765 4.1658063 -4.5833445 -0.49402836 -0.6373371 -0.8199121 -1.4312719 0.872041 -5.924288 -0.25434455 -4.5134654 -3.484181 -2.020872 0.10458949 -0.53769577 3.0967748 -0.6955953 -3.475022 1.4753354 2.9638464 5.9709487 3.9437084 1.8773974 -1.0695251 -1.9544356 3.76362 -5.9298487 0.9036422 -4.5720534 -0.15293905 -6.3501797 -7.4965234 0.053295925 -5.4766536 2.6289897 4.313319 2.323241 2.6687026 2.1182358 -0.3432538 -2.8275518 1.074889 10.904287 6.0847306 -0.6540666 3.0128458 6.2413473 2.867948 -3.8209677 -13.2407255 -2.6248953 -8.624284 3.7325163 7.009183 -5.6412487 -1.4369366 -0.75614357 9.067817 5.7081923 3.0830197 2.5247872 8.186434 -1.0556552 1.4068794 -6.422337 4.4860473 2.2582483 1.8848207 4.774585	3-linalylflaviolin-2-olate is an organic anion that is the conjugate base of 3-linalylflaviolin, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 3-linalylflaviolin.
13007361	3.224463 10.5420885 -6.5983334 -3.8706388 -1.0935885 -3.2565217 -8.481594 6.5170755 -2.2151663 7.106808 7.573213 -10.233055 1.7123814 12.836895 1.0504462 -7.2358212 8.040028 1.8161983 -11.8615465 7.8345375 -9.600086 -6.3810825 -6.2413406 -7.3433948 -2.5662985 4.3609133 0.96516925 11.606624 -3.9319987 -10.738342 -2.911633 -3.688888 2.8361173 10.255407 3.7819896 6.395094 3.2565606 8.1868105 -2.165949 3.5352945 -3.0839117 -0.432048 6.2353325 -7.0589814 -8.239177 -1.2527429 5.84279 -4.779155 -2.0619824 0.5600494 9.983879 0.058571365 5.9759316 6.1853633 -0.38232884 -0.383208 0.8791818 -7.705515 -2.3995757 -3.348896 3.9341643 -4.605937 -1.806941 2.9292123 -0.043242455 1.7764884 0.96684605 4.240921 0.51530004 1.9752293 0.87210554 2.435095 -5.0594907 -0.8025843 -0.383277 -6.150689 -3.2805536 7.6414433 10.941675 7.713359 0.11257702 -7.3601103 0.6782345 7.40935 2.463355 -3.946971 2.9082372 1.0412531 15.823061 -9.717795 -3.2117026 -0.14747706 3.948711 0.30211955 -3.2870927 4.767804 3.155039 -1.6726861 -3.5031595 3.7387385 -0.17373353 -6.323473 -7.1692653 -0.37855813 -0.765897 2.717113 1.5090061 -5.4593973 -1.0736376 10.837103 -7.4575057 1.0833445 -6.266944 -2.6288953 4.290986 -0.23419043 0.16389024 0.011881743 2.3511374 8.546616 7.3502283 -2.4402063 -8.296282 -1.9418105 6.612631 -13.718946 12.598249 8.416154 1.5197847 11.471789 12.828129 -2.4918528 -10.8196945 1.9877962 12.631651 2.8374405 5.4374657 3.329806 10.018753 8.742973 -3.523242 1.8480285 0.11253907 7.7300506 9.880528 -11.070355 -7.2268906 8.488344 -6.067176 0.5162139 5.824878 -7.8973107 -12.288328 2.1334836 -6.7029366 -2.1656334 8.384938 7.8619485 6.3534 -6.1857796 -5.9275746 1.4363954 -11.548495 -5.1231766 5.0702453 -7.574029 11.23363 5.52432 -8.603695 1.4402366 0.119941264 1.8190694 7.7716107 1.5319633 3.1990004 -5.513401 8.871984 5.767851 -6.700132 -0.030609995 8.728995 4.0950313 -8.044451 -4.1797824 7.302954 1.1568652 -11.412177 8.428596 1.1958691 6.156564 11.673823 7.637021 1.58375 -4.1615973 -4.144559 -1.8186958 5.090526 2.2787263 1.698573 2.0248322 -2.2397492 -8.857335 2.001727 5.0811043 -0.43567607 2.8207123 2.0676239 -5.4684505 5.3810296 4.778955 -2.03452 8.151463 6.862313 -0.29720628 7.241381 -0.42946863 -7.121431 1.1524239 -1.1632997 -1.8303415 4.5763025 -6.3401804 -8.61755 -1.18319 -12.9681015 -2.20591 5.0284014 -1.9828248 -0.15184617 -3.6275086 4.9352174 10.972279 1.413927 -9.164014 1.1079413 2.5171235 3.9995713 1.9090647 1.3052055 -3.4941113 -0.32148352 -8.223208 -7.2683334 2.348662 -3.0365486 -4.901859 9.423981 2.544052 -7.9618096 0.34600058 7.9294653 7.3751698 6.172578 -0.13227084 -4.375241 -0.26119977 9.19675 -3.9118116 -0.8955015 -10.142653 -0.3126817 -5.532037 -8.132556 2.6995413 -6.1149755 -3.1062994 0.45984676 -2.9336693 3.5988638 0.48847154 -0.49181154 0.29352894 3.3288882 9.164763 9.784052 -3.8324418 0.49601236 1.6576152 -0.9805375 -7.0689235 -11.265292 -3.4938183 -6.2847238 5.307589 9.440301 -2.8218737 -2.5895464 1.5792935 5.2802114 3.3813684 4.786801 1.6027567 10.812053 -2.517362 3.887862 -10.106867 6.9782777 2.724063 1.1710187 7.101872	BODIPY FL-X is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
45266523	-0.40694648 2.038322 -0.6009127 -0.5410502 -1.0132096 -2.7734444 -0.40913892 1.0024196 -0.5575205 0.77683014 0.99333674 -2.0826607 -0.29148445 0.20018135 -0.9116514 -0.061217397 0.58416164 -0.482271 -3.5836012 2.2659016 -2.990789 -2.5593703 -0.3292499 -2.4869893 -1.8781438 0.65767336 1.124774 0.8330368 -0.48776558 -1.270813 -0.4288211 -0.8204317 0.617376 2.466199 0.66842264 1.7662972 0.7080557 1.460042 -0.72382766 2.1849658 -1.4791147 0.10166064 -0.064967826 -0.2559178 -2.2490244 0.5518015 0.20210296 0.1983544 -0.8473147 1.1969023 1.7745948 1.6166198 0.50115466 0.9862344 1.1141865 0.8460996 0.8849362 0.4460948 0.07377929 -1.1180793 0.121093154 -1.8676504 1.6197196 1.9192216 -0.8116523 0.7499074 1.6065174 0.26136556 0.3934191 0.52703273 0.5704676 2.128776 -1.294665 0.21275938 -1.1701463 -1.0459092 -0.5065355 0.42982948 0.9757223 0.92241585 -1.0208848 -1.2432327 0.010761753 0.743549 1.1287614 -2.5072203 -0.016361833 1.9635428 2.9660506 0.17767626 -0.6995876 -1.383757 0.23363698 1.0325271 -0.2322517 1.1900659 0.5966824 -0.8511683 -1.6687397 0.72696954 1.7667153 0.18221956 -1.1261324 -1.88514 -0.575825 -0.22053863 -1.9371535 2.0731812 -0.4313471 1.1143291 -1.137185 -1.0208557 -0.69999814 -0.012027349 -0.3156237 -1.0719986 -0.7732954 1.6571109 0.6675926 1.4538891 0.9927318 0.31447434 -2.3552868 -0.87118214 0.10869919 -0.9776946 2.536453 2.9798567 -0.9288816 0.18204513 2.438315 0.6733831 -2.5280228 1.2179698 2.8131921 0.39950797 -0.35715592 -0.32535887 3.485725 -0.5213392 -0.77906466 0.6908022 0.28823507 2.3777454 3.3245423 -4.117622 -1.2423931 1.525163 -0.73342836 0.72520936 0.08795963 -1.1474905 -1.8074671 1.1023657 0.24745236 0.5606207 2.985464 2.0284686 1.6587213 -0.2920033 -1.9473207 0.2788118 -0.32056803 -1.0972749 -0.2834733 -1.3014148 3.9133484 0.19282019 -1.3043542 0.574343 -0.5081405 1.7233946 1.8790656 0.021616414 0.10918406 -0.8267902 4.235827 2.1969788 -2.029738 -2.4215462 1.5284995 -0.55281746 -2.7567844 0.7701517 2.3629472 1.2212634 -1.7336434 -0.029188454 1.8660561 1.5710157 2.7973576 2.4686706 0.75533384 -2.096313 0.22068533 0.1879723 1.2817795 0.7634373 -0.31999546 -0.2216374 -1.0735743 0.7199445 0.5155461 0.7024119 -0.09585215 -0.40993685 0.027104303 0.24781579 1.7542245 1.2789613 1.093199 0.30702314 0.5220132 0.41279608 1.7991349 0.70924413 -2.8150222 -0.41433918 1.0458448 -0.8344143 -0.40587536 0.96628964 -1.2543188 0.92604446 -3.1803231 -0.39644718 -1.4146061 1.901814 -0.9975196 1.5924798 0.9676901 2.5023193 -0.7353325 -0.7394075 0.7576703 0.021474391 0.5147301 0.617731 -1.4939184 -0.9253042 -0.14015266 0.28758538 -0.09513418 0.98895526 1.3240222 -1.0101278 -0.14348274 -0.14230517 -2.1385453 0.19226894 2.0301073 1.3716073 0.1066497 1.4767058 -1.4943153 -0.53650373 1.7482849 -1.634926 0.35496098 0.33273888 -0.024855774 -1.3898112 -0.3341298 -0.5142853 -0.48677674 -0.3040391 1.7740996 -0.64452106 1.607423 -1.9049729 0.6143405 0.3448339 -0.031552732 0.838272 3.2239513 0.8263771 -1.1171725 -1.2173078 -0.6173144 -0.77477914 -1.7534605 0.45750675 -0.28147858 0.9536675 2.3787208 -0.36254007 -0.49396217 -0.104980215 1.095088 0.9421028 2.6474125 -1.0207157 2.2023165 -1.8494161 -0.4478561 -2.5497448 -0.15878707 0.56118876 2.2977624 0.98457015	(S)-3-fluorolactic acid is a propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a fluoro substituent at the 3-position. It is a (2S)-2-hydroxy monocarboxylic acid and an organofluorine compound. It derives from a propionic acid. It is a conjugate acid of a (S)-3-fluorolactate.
6324	-0.33330932 -0.29355988 -0.6228917 0.22480212 -1.1224072 0.6928123 0.57446593 -0.09988512 -0.02268834 -0.097042516 0.21464813 -0.28513917 0.11908707 0.579768 0.34214416 -0.33584875 0.19407094 -0.32363188 -0.4940098 0.3808921 -0.4876423 -0.36016363 -0.18940857 -0.03234533 -0.5138539 -0.19611245 -0.24607015 0.5525307 0.20926745 -0.9113406 0.041905314 -0.011951776 -0.11357471 0.75449586 0.8054422 0.004117906 -0.11823283 -0.050481115 0.39142445 -0.41142136 -0.010124445 0.5573566 0.017112672 -0.56377536 -0.15719038 0.079938546 0.52528036 -0.07322606 0.4813308 0.6028461 0.24832734 -0.22917649 -0.10181461 0.053865 0.29477668 0.34172603 0.06576184 -0.4608587 -0.13266549 -0.21287438 -0.03353991 -0.07317468 0.4272067 0.78794366 -0.4640571 -0.07069954 0.3546616 0.19837677 -0.30623937 -0.17259315 -0.18178436 0.08376188 -0.7419236 -0.18309171 0.051475547 -0.057750314 -0.40822828 0.27480173 -0.0723717 0.19030842 -0.04048167 0.048633996 -0.15573695 0.6482465 0.09098886 -0.09002898 0.09666771 -0.7237278 0.63914186 -0.35716677 -0.22340451 -0.19290692 0.23346382 -0.036344092 0.21205638 0.34181285 0.46144792 0.19384658 0.19113106 -0.35298115 0.16159669 -0.5079669 0.09365982 0.20895195 -0.11831021 0.10976775 0.2661783 -0.06996742 -0.24822722 0.34252334 -0.21075574 0.034408733 -0.64636904 -0.55624735 -0.36701396 0.007824227 0.08830317 0.055640787 0.1380282 0.31978148 -0.43141744 0.3248651 0.38148797 0.337521 -0.114948414 -0.45079228 0.40002525 0.27100164 0.2479786 0.5009922 0.47573733 -0.26465872 -0.7219609 -0.036503606 -0.37032026 0.02844774 -0.09721388 0.28738523 0.6559651 0.5415565 -0.21656685 0.2386411 -0.37849426 -0.108091496 0.58207726 -0.7742298 -0.6681467 0.46511346 -0.3081639 -0.0058139795 -0.24851973 -0.35560292 -0.7328555 0.27026194 0.1263869 -0.21712686 -0.19984922 0.3269493 0.18082243 -0.44033796 -0.14353547 0.007323239 -0.093695745 -0.116844505 -0.13902056 -0.24589628 0.7831155 0.74953115 -0.6722361 0.33599508 0.4067614 0.686815 -0.23929054 0.42624736 -0.017430767 -0.24882983 0.16454169 0.5133214 0.026971333 -0.2800861 0.22021729 -0.052762143 -0.13711485 0.20002383 -0.327171 0.114095554 -0.873574 0.5836114 -0.09729807 0.017091095 0.25111327 0.43561226 0.11215312 -0.27818903 0.6860647 -0.39819336 -0.097414926 -0.005869127 0.45828092 0.32144043 0.20525305 0.21363083 0.41478336 0.340342 -0.32184356 0.0044782013 -0.29025474 -0.120302275 -0.088027544 0.03584978 0.21061602 0.02072367 0.06551422 -0.1474938 0.43845162 0.24136598 -0.19812132 0.5677954 -0.08031471 0.42890283 0.14331555 -0.17129287 -0.06785987 -0.15765369 -0.27443585 0.38167435 -0.0018817857 -0.35212085 -0.1330474 0.20901261 0.4602176 0.5256396 -0.032347485 -0.5213641 0.18059081 -0.0045293644 -0.40847373 0.08142204 0.12965582 -0.30529433 0.11251209 -0.10794677 0.12145476 0.37313214 -0.47885638 -0.16909783 0.3540015 -0.14094262 -0.49745274 -0.40021524 -0.10870133 -0.11320249 0.5615054 0.19922784 0.28664127 0.14014359 -0.035166696 0.07326345 -0.21011142 -0.42131013 -0.24687427 0.2171203 -0.79140973 -0.0071927235 -0.14681461 0.16354683 0.37917107 -0.15776458 0.38272807 -0.2759784 -0.249001 -0.22882673 0.17076308 0.16669267 0.04628851 -0.962105 -0.095277295 0.46267465 0.2766268 -0.2110492 -0.53871447 0.1213808 -0.29070705 0.4668199 0.4814364 -0.09728396 -0.33043048 0.12001558 0.07163634 0.2529837 0.26153466 -0.041877568 0.2635737 -0.49494582 -0.014912039 -0.44250375 -0.10809796 0.23471673 -0.221381 -0.075498804	Ethane is an alkane comprising of two carbon atoms. It has a role as a refrigerant and a plant metabolite. It is a gas molecular entity and an alkane.
447938	5.623501 11.0048275 3.813725 -12.545971 4.400242 -11.448032 -4.5215406 12.47582 -8.20966 6.398309 11.801071 -15.046249 2.2834826 -6.2616496 -4.005234 -7.72911 -1.9878247 11.4739895 -18.688265 0.010949224 -11.152025 -6.9067388 -0.51961434 -23.283667 -6.0861926 13.457542 -0.15056892 15.540524 -11.722242 -10.059122 1.7539057 -8.5210285 -1.9999849 10.752574 13.365728 10.448406 -9.153643 27.034506 -3.6302772 12.310356 -6.655226 -14.7509165 -2.5364163 -7.052474 -20.471628 -1.0157986 -4.054465 6.4891396 -1.7401502 11.82653 15.449135 6.9836106 10.681401 10.959176 11.197378 -14.199184 2.9512062 -3.5717537 -1.2835861 -6.5091286 -3.7265534 -21.00284 3.4757943 25.314877 10.838835 1.9858693 -1.3468449 -3.169485 9.316552 -1.8279594 -1.3825102 -1.8934268 -11.059588 12.97862 -3.785707 0.9556471 -4.2772994 12.002716 2.2539072 3.8806045 -12.2668915 -4.29588 -0.15683702 11.9512825 3.4333496 -0.19860747 9.372177 7.669288 23.631788 -12.317861 4.6625323 11.819819 11.174159 -2.2858615 0.35392395 -2.077047 7.2832065 -2.2869828 12.678822 13.749825 12.166744 9.9937525 -10.5074215 -1.7632818 -18.553572 8.1550865 4.7341433 1.2595345 6.9330335 18.991629 -8.807722 9.426718 -14.933335 -2.1755657 3.7554688 -0.41887456 -3.5494378 5.904769 11.964968 16.286207 22.271969 6.924618 -16.968971 -1.6774247 7.9005523 -27.688032 15.443947 21.255384 4.142972 13.620294 21.838787 -11.87437 -8.934918 10.510339 16.166954 -4.1927257 10.707523 6.6894107 26.214132 0.7863479 -12.680255 1.9402176 -0.897423 9.086146 22.944601 -29.493214 -9.497124 22.95045 -16.604013 4.191161 8.9005165 1.1566257 -14.205845 4.4603014 -10.980812 8.829198 14.0512495 22.193613 29.810446 -2.6000342 -19.982382 3.7073953 -13.876761 -14.086947 14.158696 0.7767049 14.856208 17.51643 -11.233849 13.639711 10.466794 17.657223 -1.9714754 1.3897104 -5.635455 -2.4264374 28.018253 9.900771 -21.906403 -23.830988 2.1697667 2.2688127 -9.550342 2.9102094 14.364817 9.060452 -2.4808657 1.474354 9.983866 15.803363 4.845354 25.673817 -3.6623824 -1.6859618 -1.883722 2.3589058 3.4633546 13.357724 7.2601876 2.8316126 -16.338348 -3.0741475 8.567557 8.508782 4.526109 -12.995602 1.996577 1.8990917 0.7119425 4.7101693 -8.366774 -2.4982955 9.606565 -17.08869 -0.20537043 -0.6986369 -13.917987 -1.9412478 20.225527 -5.85122 -8.251835 10.274363 -10.861944 10.448561 -34.351814 2.9685466 -10.106024 1.7929916 -13.15259 12.927685 1.3448334 5.6962624 -12.005968 -9.598771 0.96718323 1.7051142 23.92687 -0.009599835 -9.032693 1.9407442 -1.180372 -4.9849443 6.5895905 -5.466466 7.71153 5.269144 4.373653 -5.348591 -5.876897 13.395049 11.213718 -2.4577858 -3.0123172 1.8359056 3.0112622 -4.259118 10.27482 -16.725832 -12.557199 -7.0330634 3.0123916 -11.26276 0.20612234 -8.855555 12.943022 -2.0830865 0.6821934 -13.196983 13.677919 -7.6886444 -10.008337 -6.16997 5.01916 2.5194995 3.881905 23.451765 -9.3483515 -12.832184 13.766405 -7.064953 -7.5259213 -4.2447886 -7.7532363 -5.0589957 16.34925 6.2692943 4.8733115 -4.048568 11.681693 8.79056 16.741217 3.1691575 12.320268 -1.1346253 7.908806 -14.530479 9.130235 -0.59028745 9.2247305 11.817547	1,2-dioctadecanoyl-sn-glycerol-3-phosphate is a 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also octadecanoyl. It is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate and a phosphatidic acid. It is a conjugate acid of a 1,2-dioctadecanoyl-sn-glycerol-3-phosphate(2-).
441339	-0.2666117 8.442172 1.3188183 0.034731865 0.05275742 -12.147489 0.9463674 1.2565222 5.8368516 2.3582463 1.0260718 -3.4597178 -4.7787943 4.8916187 1.5811257 -0.09852815 2.8044574 -2.6316147 -14.607561 7.1549716 -4.9589224 -8.969466 -7.204551 -3.0708425 -6.297859 2.6135666 0.89099324 3.911678 0.19932222 -3.4180198 0.97867143 -0.6445623 1.594695 5.242269 9.857104 1.3764218 -1.2902864 5.4982896 -0.18379451 -0.7392849 -6.8874526 2.1182811 -2.1089823 -1.457722 -4.412181 0.49879903 0.92810833 2.7383122 -1.7262707 8.838673 5.37209 -0.94526136 4.8886857 1.0605613 7.904215 -0.05686779 -1.5021479 4.81929 -2.84483 -2.8218727 2.668015 -5.549595 3.3747103 6.3209696 -2.7213228 -0.19384104 2.8643508 1.8206698 0.50262284 -2.5346756 0.649201 4.1223564 -6.0252185 2.5673573 0.8737967 -1.4788747 -8.024693 6.3252316 0.12479602 2.023358 -3.5804546 -4.4622345 -1.9772955 0.9892169 1.1403489 -1.729056 7.2547407 1.9291477 5.852839 -2.1926692 -1.0439912 -2.210537 0.6420244 0.16764085 -1.2121242 -0.08716267 6.184874 0.4325311 1.332731 -1.102417 6.2661247 1.1461661 -7.8613586 -1.6139462 4.4096575 0.21116948 -0.25049105 3.0329144 1.9221339 2.768657 -4.6499324 0.43783396 1.197573 -0.81388825 7.965604 -4.293561 -3.5512903 1.6651464 5.775917 3.4982927 5.009314 1.8353883 -10.220634 -1.4755774 2.8362496 -8.610085 8.388221 6.7732205 -6.569637 5.196497 1.0341564 3.2185116 -6.9666677 7.45483 13.179398 0.33427754 4.430178 -1.3897309 9.715989 6.470995 -2.6509686 -0.26853424 1.8167673 3.2067246 11.77941 -5.5368924 -3.556354 9.142551 -7.22272 1.3041834 6.0722437 2.1352801 -7.768709 1.5499091 -0.2971034 4.061235 11.167157 6.925229 9.907543 -3.8706799 -8.160016 1.1408436 -6.153488 -0.9811158 3.0428803 -2.1960623 15.155286 2.1006653 -5.1682706 -0.31833225 4.4824967 6.6236644 5.054256 -2.2440004 -2.1423388 0.86617833 9.099534 6.4087973 -0.35424286 0.23691511 -5.5236583 -0.42292634 -6.0048966 0.0341693 2.5728006 -1.1238627 3.781411 -3.941527 2.3827424 -0.30835888 3.9889088 4.9523377 2.334459 1.5834104 0.30484292 5.080077 3.072323 1.1404021 -1.1161093 -0.39751604 -1.2534093 -0.6201978 5.089276 6.215951 3.9732358 0.76325905 -0.7891695 -0.25750867 1.6385732 4.8807435 3.1929007 -0.22797646 -3.85246 -0.7036092 -2.4033601 3.9028795 -1.535918 2.5429971 5.717514 -3.0522406 -2.269304 -2.1432347 -0.20820487 6.4057345 -3.6991358 -6.5541673 -4.7744365 1.86639 0.8200879 1.1950072 0.84252554 2.6513088 0.3232088 1.9873652 -1.1656651 -1.5849596 6.4625716 -0.49893594 -6.2183523 -4.1041126 -2.1146958 -1.0301809 -1.5940133 -1.0338726 7.373499 0.6574415 -1.2505908 -3.5363119 -0.09761718 -1.1240717 3.0099058 1.9745911 -2.8084242 3.8204653 3.4740078 4.484566 0.20270906 -8.897265 -3.4565506 3.0767274 -3.2896774 -2.6257024 1.6987543 0.31397226 2.3274567 -2.273051 4.846903 0.14109318 4.055783 -2.2727065 0.6285746 1.7441467 -0.010592919 -2.918405 8.892112 10.249233 -1.1222905 -6.296437 2.9776475 3.1005049 2.4378629 -2.418238 -0.5129392 0.089404285 5.7819543 -5.3833146 -3.0231214 -2.0686412 5.8484416 1.230031 1.9898927 -5.0507956 9.2300825 -2.7735324 0.9605856 -7.2900863 -2.5070026 -1.1093371 5.1968765 3.4478133	D-glycero-D-manno-heptose 7-phosphate is d-glycero-D-manno-heptose in which the hydrogen of the primary hydroxy group is substituted by a dihydrogen phosphate group. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 7-phosphate(2-).
126456487	9.894765 25.75958 5.5259547 -10.413016 5.3034325 -28.140623 -7.5755334 16.627129 -1.9320078 18.6609 24.855522 -17.961174 4.003814 9.678103 7.2700353 -11.850176 12.820919 3.5233724 -41.564632 16.34399 -19.391914 -19.628464 -18.770098 -22.459167 -20.282902 10.084442 7.954669 26.281908 -11.201192 -18.737164 -0.97824293 -3.4835467 0.9894948 18.873459 28.93739 12.982647 4.9285874 24.046858 1.5976553 7.1122856 -10.145819 -4.628282 -5.9911222 -9.116202 -24.532597 3.1227038 6.7349243 1.0395273 -4.8610744 11.271423 25.700493 4.0288796 15.802679 15.371975 18.72854 -8.6355915 0.40411067 -0.1407659 -6.6907096 -16.13413 5.044708 -17.54031 10.287349 24.395117 -3.4714153 0.19513837 7.4052444 1.8930504 10.016273 -3.4893103 5.1467037 6.551195 -24.794376 9.863216 -1.861356 4.6114187 -21.552763 15.31864 8.790929 9.591112 -11.304061 -8.89088 0.67025626 17.552567 3.4841173 -3.280567 9.082629 5.4834 23.283314 -15.79161 -2.186116 1.239297 13.6418705 2.826863 -7.7943306 -1.2902251 13.894872 -2.7445238 6.0254354 5.721915 12.985008 9.378941 -15.84765 -2.9741957 -6.2465334 2.6662467 0.9819339 -0.049118087 11.053481 26.233067 -20.452303 -3.581915 -20.636223 -6.9776936 12.538602 -1.4611179 -8.713826 8.561119 17.292175 20.473185 26.879778 -1.938711 -20.65414 -0.020955708 17.775354 -34.560013 34.974564 23.39544 -7.2279415 28.050278 19.794113 -4.528229 -21.51849 21.826395 32.53128 -3.508987 9.882328 0.088336244 35.49778 20.621462 -2.719164 -4.8189254 7.1790032 19.918983 32.944145 -34.406555 -10.624271 32.57522 -28.828552 2.851932 14.629287 -0.9758327 -30.281914 6.0161376 -8.262218 5.5843534 18.848541 26.74678 34.41188 -14.660536 -22.793152 6.395383 -22.042795 -13.200367 16.043505 -10.407191 31.452477 20.507992 -18.276796 1.3798785 6.3497887 18.285881 11.3837385 -2.8967361 0.3566752 -3.7565482 33.073425 11.171452 -7.238591 -7.3165507 3.639674 -1.6640573 -11.382854 -2.19603 20.683203 3.7414587 -5.9287505 -5.471856 4.044036 2.8919678 17.300701 19.609531 5.131931 -6.979968 -1.8879529 12.45697 8.71281 -0.9286827 2.172793 0.35384262 -7.4943895 -9.00324 13.765709 15.294819 4.589817 -0.9034188 3.4288628 -7.609292 14.605992 10.695823 1.7106674 7.511722 6.8982615 -3.3993123 5.4098487 8.653075 -5.0587044 2.4081278 17.025543 -4.17942 -6.0812526 0.04315281 -13.537863 10.927318 -27.284088 -5.0535316 -11.608053 1.0362223 -1.2980908 1.9957709 3.4843261 13.997931 -7.6243744 -9.398288 0.6213004 1.4975097 23.46518 -7.214723 -9.060365 -10.866476 3.112424 -0.81456786 -0.39700192 -7.3945765 11.061855 1.9024663 -0.65321517 -8.284393 -6.6978774 7.587779 20.301722 9.467874 4.4803443 1.6762645 0.008923247 3.684888 11.980223 -21.845043 -12.105408 -8.066363 0.48706776 -14.047677 -7.854371 -5.6531186 7.483281 -1.3902795 15.206068 -0.16910276 14.862628 -8.616966 -4.2626653 3.9532735 13.633362 -0.22747311 19.162872 15.208335 -4.4098563 -10.719606 5.3175898 -1.2873789 -5.0589886 -0.09251998 -11.152974 2.2611308 16.876825 -3.8719025 1.609099 -9.670425 14.363248 0.76559633 17.77147 -2.5190012 17.237337 -5.644363 5.1572404 -17.663588 -0.29382014 9.717192 8.156116 9.312562	15-oxo-ETE-CoA is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-oxo-ETE. It has a role as a human xenobiotic metabolite. It is an enone, a long-chain fatty acyl-CoA, an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 15-oxo-ETE. It is a conjugate acid of a 15-oxo-ETE-CoA(4-).
10220511	4.3618417 4.726785 -0.3783837 1.0017924 -1.0302781 -0.7237615 1.7294433 1.1863881 1.471781 2.7316313 4.211473 -3.1896107 -2.1834705 1.3592076 -1.5215564 -4.3035316 -1.0018697 -1.082386 -1.797807 2.3593333 -4.098452 0.85112226 -3.2182212 1.6606317 -2.495149 0.9603609 -0.8383554 -0.81104153 -1.284586 -1.3158073 -1.9875878 -1.5575173 0.8806044 0.97691244 2.4801126 0.0706553 0.95788896 3.221698 -0.5015639 4.9935703 -3.404073 -2.0010235 -3.5428903 -1.0303016 0.29053706 3.3635314 4.4083414 -5.4027104 -3.7812629 -4.2749786 5.2507854 -0.7103523 4.2387295 2.4394627 5.025579 1.2618811 0.3598832 -0.5643106 -4.7050023 -0.9804998 5.443724 -2.2957158 -0.12858145 0.40340114 0.67730266 1.290734 1.7658125 4.5775805 -1.2337568 -0.89761394 1.1781662 -1.6066542 -4.97448 -1.3378179 1.2740704 -1.982706 -0.8037968 -1.5478435 4.522881 1.5761377 -0.042388797 -4.278016 -4.4400043 -0.39003882 -2.0290332 -3.065988 3.8463361 4.977815 2.1017745 2.5563684 -1.3651615 -1.0750177 -1.6447291 -1.0963264 -5.4583817 3.2465608 6.1242304 -0.7399527 2.058653 0.74348885 5.0444665 -0.77325106 -4.540003 -0.0018120855 -2.8924973 -2.8645961 1.0932932 2.0657308 3.5574377 -0.22361644 -4.0495768 1.2511525 3.6448355 1.1475389 4.941303 2.6917932 -1.333309 -6.037845 0.21435042 -0.70590115 5.566768 -2.5329032 -6.7243614 0.24470565 -1.236979 -0.8673391 2.8041353 2.2025537 -0.26471677 2.3829312 0.6814231 1.2618198 -1.2138885 -0.44794643 2.2258768 0.08471569 7.186393 -0.23664369 2.3184626 -0.587917 -0.13919967 -0.1955355 -1.0169917 0.66751766 3.0814226 -0.48545066 0.4589046 4.0684295 0.652027 0.4342424 2.7617104 -0.52185977 -4.9647713 -2.289531 -0.08203846 2.8542573 3.8164499 2.1608856 -0.59950346 3.272514 0.53534824 1.5567724 -4.3644667 0.5593095 2.5782294 -4.3513584 3.018809 0.9291242 -3.7052128 0.13408211 1.6880027 0.7156924 1.8240376 -0.17677502 0.10215388 -0.98273623 3.8243864 2.7695441 5.0382595 -1.3608965 -0.7612733 1.3833016 -1.0115114 -4.6372175 -1.2085617 -0.8781218 -1.6666253 1.4596635 5.824043 -0.028836923 1.817315 5.4177895 0.5082511 2.3707745 -4.748419 0.8978087 3.678802 -1.185049 -1.3153285 0.8812552 -4.052549 -3.472887 3.1829398 5.356013 1.6499014 1.4419714 1.6206592 2.0249846 4.8163323 5.972541 -2.3679166 1.6929959 -0.41373682 0.60116166 -0.7520585 -1.6535162 -0.76449484 2.1217172 3.1719823 0.6764547 -1.7399524 -6.2713213 -0.34975696 3.9292612 -1.483107 -5.7324476 0.6909207 -3.089172 1.9785482 -1.6494513 2.6517575 4.9915357 1.320521 3.5030825 1.5988458 0.5308072 2.2546172 -1.3151203 1.3539507 0.40213662 3.325623 -3.1094563 -3.6954126 -0.10889545 2.3858924 -1.5514643 1.4427111 2.362453 -1.3311266 -2.0114596 1.0641768 0.8552386 1.9365766 3.839975 0.28472614 1.7112961 0.029878445 -3.3962142 2.9064415 1.6624494 2.3751073 0.8040148 3.0587924 -0.20721619 2.1137156 -1.442525 -0.22799772 -0.75105786 2.3887315 0.33730403 2.6666007 3.24743 4.7217674 -0.03521429 5.2264767 -0.96366334 4.041065 -2.635754 -1.7200202 1.2946951 1.1483983 -5.443024 -6.1178575 1.0449679 4.6546946 -5.804968 -0.16684785 -1.5756258 -2.2738311 0.029478163 5.106557 -3.5206115 4.0894723 -4.279407 0.062365554 -4.306282 -4.579628 3.6612325 5.2692704 -1.3085527	Ammonium magnesium phosphate hexahydrate is a hydrate that is the hexahydrate form of ammonium magnesium phosphate. It is a constituent of urinary calculi. It has a role as a fertilizer. It is a hydrate and a phosphate mineral. It contains an ammonium magnesium phosphate.
164874	9.713025 2.691477 -0.040902033 -2.311449 -7.0962567 0.10601506 -4.2427716 -1.6188321 1.5544678 11.9945 13.043658 -8.111298 -3.1219804 14.711639 3.727594 -0.068152994 21.025143 -2.9528782 -9.66602 3.8418791 -5.1238866 -12.3207245 -8.1000595 0.8637979 -12.006505 2.7500174 -0.4408168 21.07045 -1.3390125 -7.4061203 3.7329736 5.859895 -2.048277 8.594972 13.953693 -0.8041794 1.0022979 4.182288 -6.848594 0.31322885 -7.588903 4.219241 18.760435 -5.358732 -2.67778 -0.82822037 4.069979 -2.600931 -2.5811238 4.8160496 6.328695 -7.0564966 6.2392616 -1.0539845 1.8967144 15.257531 -0.3371544 10.356027 -1.6171027 -1.4569819 11.750251 -11.216483 -2.3246632 17.77736 -4.221618 -5.823565 3.7795997 4.354564 4.665904 -5.2817245 -10.24789 0.8626287 -9.582967 -0.9067547 7.8812523 -4.862551 2.1631343 12.984358 5.4258604 3.828876 -3.9439757 -0.10300478 -0.86473507 10.916422 3.573572 -7.506338 5.582151 -7.3619604 14.517161 -4.254478 6.7724934 -3.521587 -5.5748286 4.0650883 -0.8205308 9.24865 -1.4790043 7.025004 -5.194846 -2.2323806 1.4358966 -13.039472 -5.62764 3.8365488 6.805371 8.165607 -11.357119 -10.004242 -4.661976 12.752385 -11.691128 6.6752844 4.065613 -3.0140102 7.62897 -7.4264903 -0.66182864 -3.3843045 6.6356316 11.330662 2.0438156 6.414707 -2.9707358 -3.3433783 10.178078 -13.922469 11.314447 2.884793 -3.7470446 12.037411 0.4744635 0.48244143 -12.643742 2.2769475 8.022048 5.1157165 5.7027397 5.7159624 11.514652 8.1471815 -10.348494 -0.95865685 2.9963608 6.953071 0.4433788 -9.250041 -9.626987 7.7555375 -5.432853 -0.26059955 -8.853055 -3.8376155 -8.163371 5.882991 7.3498073 -2.8086598 2.613064 5.5393653 10.223107 -5.503457 -3.7046647 3.964011 -9.255707 -5.2537847 -18.708166 2.0113056 11.004469 4.0572057 -5.870973 -6.4360113 1.9963373 8.1871195 -0.8758405 1.2319031 -4.0583024 -5.393578 -3.6818082 10.210661 -3.6740668 4.0807576 -4.359332 5.316785 -8.204224 1.1133507 7.03784 -0.35560608 -4.949812 1.5674726 1.7221231 2.5346787 8.760921 5.738178 6.503681 -9.977851 8.0756235 3.3759975 7.607566 -4.6316104 2.365277 5.595161 5.4579086 4.521149 6.7557006 9.933069 3.247595 7.0149875 6.3709903 -0.5971485 2.6336193 7.1171823 1.6716548 -1.7954226 -9.326002 -8.487294 4.216074 2.5837495 1.3041596 -4.3029804 1.3986336 5.6627054 9.335253 -7.7916875 -6.1705723 -2.8220994 1.6339198 -12.869156 -4.40663 2.3919642 1.9319011 9.791359 -3.2868145 -0.34073418 5.5366726 -2.7874875 2.3181078 4.7241755 4.477851 0.13777281 -2.1240025 -14.165295 -6.963387 1.5467372 -6.143453 2.1034558 -9.595694 -0.41855016 -1.5577551 9.177844 -5.897177 -6.2870936 1.7608528 3.988513 -1.1254439 2.5334399 -1.0835936 12.402772 5.915071 -5.636513 3.0476444 0.3755054 -11.311212 6.581042 -8.2155075 -1.0812728 -5.9992833 -7.1102133 2.7831595 -2.6628823 8.347986 -2.0183837 0.02328381 -3.8253753 -4.970448 11.849434 9.545067 -3.0453293 -6.0700526 2.1653621 -4.515404 -9.022065 -15.170118 -4.7970057 -2.1180716 -0.18939632 -1.8405341 -8.284612 -17.095825 -1.4895928 14.046105 7.1391582 6.9967465 -1.8095341 17.673098 3.9143279 -7.1953106 -17.063234 0.928882 -1.3688816 1.9034488 7.3219156	Hopan-22-ol is a hopanoid that is hopane substituted by a hydroxy group at position 22. It has a role as a plant metabolite. It is a hopanoid, a pentacyclic triterpenoid and a tertiary alcohol.
11302345	-1.9797103 2.2357502 -1.8019539 -4.0253844 -1.7358432 -8.760347 -4.7206364 3.8618534 0.8223287 2.8151758 7.770452 -9.9172 0.58183706 12.754391 7.712428 -0.5132959 8.275524 -1.3617208 -14.176074 4.482965 -5.6459875 -9.7370825 -1.513718 -7.670971 1.5300219 -0.8685891 1.3762867 9.925278 -3.4200487 -1.9238173 -1.1446056 -1.9437481 3.9935694 2.8551128 2.3125205 3.7002115 0.23927027 2.9028788 1.341809 -0.5881455 -0.39964315 -1.2121801 -1.645886 -8.079544 2.67736 -0.7564076 7.0525117 -3.2897036 2.363941 10.168873 6.3360643 -0.036632672 3.3070412 6.01119 0.32370085 3.3058622 -6.6267414 -3.2972817 -2.3167338 -1.9826072 -3.3028035 -4.7022104 -0.48164994 3.3762276 -1.1982381 -0.49135315 2.8411455 2.7981353 -0.32952517 5.331071 5.2235346 -1.0433335 -2.780221 0.7868938 -3.431277 -5.7074227 -8.583784 10.954693 9.376971 7.4919095 -1.2953012 -4.8130517 -0.34083343 0.90474933 2.5856957 -1.5531849 0.6731549 -1.4286067 10.954619 -3.6519597 -0.5999408 -5.1198974 -0.7311258 0.18084046 1.5561752 1.45691 2.1477473 0.44552892 -5.6405725 0.78546166 2.4583473 -8.235147 -10.336102 -3.171701 5.0952296 1.0722818 -1.8503464 -1.7953888 3.262622 -2.8185296 -5.685922 -1.5972198 -2.9514074 1.2984064 6.2023144 -5.772425 -0.10416924 -2.5373604 4.574051 10.360617 5.7208066 1.7328423 -5.762943 -3.7219172 7.1360626 -7.108493 5.5256925 6.74738 -6.4714713 2.2356339 4.2896156 1.8618933 -10.239711 1.4718202 13.001044 5.0565476 -2.8329124 -3.6566393 8.017926 8.393498 -5.574319 -4.262747 -2.4647176 9.032766 11.093394 -9.820721 0.039534986 0.16197434 -8.293513 0.40090555 6.641878 -2.0850866 -17.20862 4.139415 -3.2644806 2.2819536 7.694318 4.869086 0.9164702 -7.728567 -4.5624623 2.619882 -0.39574426 -7.528587 8.929882 -3.4103146 11.814045 4.7787843 -2.2219424 -3.703247 -1.6789293 5.5996284 5.804575 -2.850674 -0.5426666 -0.54660064 7.562766 2.9121087 -4.310156 1.681747 5.226986 -3.083064 -11.019181 -3.559856 6.0876594 -3.011293 -7.556384 3.7262375 1.7902776 3.468219 6.5120473 3.1516101 0.5905322 0.11980408 -7.2598763 0.073191345 4.0640445 -2.0352516 -2.151961 -2.5796185 0.9616882 -8.259177 3.080229 3.3898544 -2.6230226 -2.262697 -0.6410039 -2.897487 5.2850194 2.2060297 -1.5753217 5.934973 -0.8376693 -1.267035 3.1069033 1.3783742 -1.7345068 3.5504289 -0.118019044 -4.0474453 0.17599232 -4.2718997 -4.770204 0.03451526 -8.2015295 -1.3753695 6.241907 -1.9177434 0.8195356 -4.0610476 4.6329193 8.65625 2.9212947 -3.4382863 -2.6814725 -0.7699996 -1.0502104 0.8724215 -1.1214229 -4.2997956 1.7424799 -4.920962 -4.1829624 -1.6694479 4.256861 -0.9410521 1.9202933 -0.63733184 -2.5011742 2.1284633 2.1102931 6.7407875 1.9476701 2.4479926 -3.830695 -1.9623367 4.1052403 -7.5842333 2.2492409 -5.6740503 0.8473845 -7.6656256 -4.3694496 3.4538991 -8.357299 2.3938315 1.3866814 0.71068496 2.848081 4.2176743 3.7418847 -2.9445984 -1.1853546 11.879805 9.465554 -1.6437371 3.77141 5.6256046 2.0343277 -2.4481673 -11.174158 -4.9987106 -6.425726 6.0748315 7.0677004 -6.860925 1.416538 0.20126455 9.756562 2.9377403 2.2807763 1.0030179 7.9471045 -1.9700104 0.63226193 -6.0262575 3.4467607 -2.4860926 3.7348607 3.0260782	Hyperxanthone C is a member of the class of xanthones that is 2,3,6,8-tetrahydroxyxanthone substituted by a 2-hydroxy-3-methylbut-3-enyl group at position 1. Isolated from the aerial parts of Hypericum scabrum, it exhibits cytotoxicity for human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a polyphenol and a secondary alcohol.
11018417	3.2668676 11.922695 3.3960335 -2.2723966 -6.147348 -27.174438 -2.964462 -5.247646 19.32214 14.330065 8.679016 -12.075572 -18.285929 25.293352 12.184472 -0.86629355 25.466146 -12.568514 -41.25783 17.848198 -11.298695 -34.28623 -21.567965 -0.4753392 -21.44173 7.371414 -1.8237104 23.325182 3.800558 -15.350673 7.090023 0.47071797 -0.27872685 16.8154 36.466232 -4.7402906 -7.9323926 18.937504 -5.0692635 -3.080334 -22.175528 10.671413 14.49262 -6.5774245 -3.8303397 -4.9903483 -1.3493477 5.8532386 -2.4900172 30.161747 15.5597515 -12.645978 18.180063 -2.0273435 21.562729 15.8308735 -8.583104 22.93861 -7.6768904 -0.75125533 14.798491 -17.170877 -4.171709 25.450077 -11.711657 -6.3559384 8.630505 12.95681 2.2204895 -16.80046 -10.526721 5.5510397 -24.197474 4.535424 7.693331 -12.384086 -20.173485 27.390385 3.0500517 10.9869 -16.327473 -7.0022035 -5.886146 14.748366 9.053717 -10.854566 15.396676 -6.6057334 21.293377 -8.399392 4.1533585 -2.8033845 -7.0155373 3.57596 -5.092192 1.4114205 7.8950286 10.162971 -4.3616157 -10.232246 15.216486 -16.124859 -22.063536 3.062108 22.459637 14.646075 -7.082475 -12.606548 -5.449174 16.538057 -18.34747 14.958607 10.901014 -4.651676 29.214336 -19.442173 -3.8181975 3.4188652 20.768366 17.671991 13.573738 9.617023 -16.646551 -5.9321685 19.284994 -40.24232 32.189796 10.864251 -21.60916 19.270927 -0.8581115 5.9850965 -26.466204 23.48553 38.819633 12.408858 10.819552 -0.68923116 26.871674 26.45197 -16.01327 -0.62866807 4.798067 6.732021 24.364605 -13.284129 -18.966146 24.261835 -21.246244 0.10182761 3.0786052 3.7405355 -17.720558 8.902233 4.89883 4.917335 25.903528 15.261819 30.966204 -12.530496 -25.600044 4.864213 -13.568871 -2.584945 -7.394602 -0.46045667 46.954292 13.673855 -22.157995 -6.2438383 13.568157 23.932865 7.0938916 0.12613374 -8.952916 -3.8636851 7.8174376 19.74713 -5.693841 1.588323 -21.300234 8.2513895 -21.466568 -1.6663684 6.351404 -6.586005 -5.5846906 -5.517577 6.740618 0.058300182 16.420456 11.028282 6.071015 1.3063376 11.011669 6.4312005 10.993613 -1.3648803 5.453967 7.827593 7.033733 4.263185 11.564155 27.570105 11.196268 4.4703875 3.8538954 1.1339839 2.5450006 15.809261 2.870721 -5.139868 -17.372833 -15.843105 -3.9889946 11.732933 0.8769358 -1.1045549 4.2626987 -4.326741 3.9680014 -11.421355 -3.7639256 8.511739 -3.3413873 -23.09178 -16.592052 4.768774 9.823698 13.045971 0.619941 5.65022 9.431862 -1.9645425 -2.51458 5.2147093 16.864489 -0.8290296 -22.336521 -20.919512 -11.1091175 -1.2995225 -10.606238 2.5722427 2.0217721 -0.118699364 0.60309994 -1.7671524 -8.394281 -14.655428 5.790402 4.3574047 -11.85644 12.164186 10.391282 22.342672 5.766428 -21.724714 -4.4434347 7.055547 -22.679825 -1.7101979 -5.0851183 -1.154561 -2.7668867 -10.814804 10.85056 3.0919447 18.107143 -4.417722 2.5538874 -4.5953364 -4.362817 10.12061 26.39149 13.8426 -4.904296 -3.8302083 3.016901 1.8611062 -12.158422 -9.86888 1.4880389 4.7854576 8.004971 -16.479849 -23.233631 -6.981313 25.73502 9.943982 8.375726 -11.146821 36.929146 2.451461 -2.7518265 -32.356182 -0.61902714 -10.878404 9.906815 11.773542	Rotundifolioside J is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy residue at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a trisaccharide derivative and a triterpenoid saponin. It derives from a hydride of an ursane.
70697741	6.335417 5.73156 -2.9572582 -1.9727064 -7.8419914 -1.4705362 -3.5452535 -1.4157758 3.8386238 8.81912 13.105125 -10.274846 -2.9624896 15.237524 3.8305533 -1.6270849 18.760742 -2.4498272 -11.926511 5.716886 -3.9395552 -15.607872 -8.790154 2.6002023 -8.943565 1.7894863 -2.114949 18.481586 -1.7221298 -10.53127 2.011723 1.6405858 -1.9132259 8.887571 11.95068 0.9722074 -1.6564198 6.035493 -6.7531157 0.26325208 -7.703338 6.2651706 19.444397 -7.0871468 -5.3609924 -1.5555182 2.5793989 -1.845956 -3.4927924 2.8579366 8.316906 -7.2835107 4.762517 2.9455569 0.41478792 14.304202 -0.5342683 8.994855 -1.7202559 -1.3653759 10.218427 -7.5813246 -4.8681846 16.057764 -6.7625375 -4.8474874 5.18928 7.064252 2.1085 -4.076196 -8.071852 0.03299443 -10.761515 -3.5992355 7.534278 -5.248353 2.1015754 14.136963 6.3111815 8.555957 -3.09238 -2.7578592 -2.2687542 10.809537 2.9088116 -6.427838 1.2878942 -7.006277 13.772452 -5.3634014 5.8531966 -2.374392 -6.4173245 3.2636905 -2.1231697 9.16433 -0.19479497 5.578689 -9.679887 -3.8447511 0.056912452 -15.039868 -7.60078 2.3810468 7.1129065 7.4373636 -8.433803 -13.346637 -5.8336616 12.497081 -11.130056 6.6962514 3.0855324 -2.5778391 8.926698 -5.142909 0.54104733 -5.318912 6.2208443 11.997378 2.7842746 4.9144363 -5.0952272 -3.3320642 12.927479 -13.370131 11.807963 2.7576017 -2.2014148 10.7979965 2.0718305 0.81457335 -12.08401 0.6821301 11.64357 6.658381 4.7673903 5.1297336 12.909794 11.599769 -8.301144 -0.67240894 0.040911727 5.8248687 2.0162315 -8.250631 -11.736394 5.9780035 -3.3191845 -2.422147 -6.732138 -4.041218 -10.635157 3.499307 6.5712447 -2.5715744 5.1786 4.287531 8.442647 -6.3003373 -3.2809074 3.6482542 -8.633315 -3.8207352 -15.4142475 -0.6563955 12.51828 3.3051298 -8.133573 -6.0403805 1.9395831 7.44371 0.10145226 0.4125266 -3.816731 -5.065982 -2.6230788 8.231794 -2.8416705 3.5198574 -4.5851226 4.5222344 -10.452081 -0.17274714 7.080922 1.260524 -11.07544 6.641042 2.565227 1.8214504 11.057998 6.5980816 6.59725 -9.465463 6.0912685 0.697358 11.059285 -2.151133 1.8883682 2.8329656 2.4095602 1.6380663 6.3170257 12.139571 3.6686025 6.942651 9.674929 -2.241418 4.5948563 7.4409227 1.0441629 0.8863103 -7.131002 -8.89151 7.125246 0.16941704 -0.8188823 -3.6178598 1.1071485 6.368623 8.295375 -7.676518 -7.628139 -1.4431541 -1.0231982 -12.183723 -1.4453311 2.3341813 1.5687366 7.0142646 -1.0875882 3.0225277 4.3500876 -6.440352 1.7373163 4.3012414 4.508907 -0.651053 -3.5632944 -14.018393 -5.916784 -0.3561256 -9.347367 3.2874048 -10.298901 -4.7934585 0.5299653 9.807099 -5.639518 -7.511669 3.1487312 2.6300676 -3.4460952 0.019583851 -1.9190161 11.347581 7.6253533 -3.8444452 4.6318846 -2.0875444 -9.917329 1.1671215 -9.161026 1.7981073 -6.6513057 -7.672206 3.7361708 -1.4243951 6.6533833 -4.8455253 2.751643 -2.1028821 -4.0439487 17.018179 8.100123 -2.3014743 -3.1675105 5.1639214 -4.532475 -9.704646 -16.654224 -5.366021 -0.95623183 1.753563 0.07629741 -7.0226774 -14.167464 2.8024073 13.478678 5.3116846 8.08912 -3.5186415 18.152243 5.6062236 -6.2708187 -15.617278 2.4502406 -4.917938 2.671079 9.470883	3,21-dioxoolean-18-en-28-oic acid is a pentacyclic triterpenoid that is olean-18-ene substituted by a carboxy group at position 28 and oxo groups at positions 3 and 21 respectively. Isolated from the leaves of Acacia aulacocarpa, it exhibits inhibitory activity against Tie2 kinase (EC 2.7.10.1) as well as modest activity against a variety of cultured mammalian cells. It has a role as a metabolite and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pentacyclic triterpenoid and a dioxo monocarboxylic acid. It derives from a hydride of an oleanane.
70679140	1.9384854 11.09233 4.678158 -14.151206 2.5096953 -20.12513 -3.881456 9.144013 -4.1435413 5.9792204 8.61451 -20.00648 -4.1206975 -0.96677375 -1.7425512 -6.891568 -3.2880998 2.4748542 -26.933897 4.77902 -15.830504 -14.6916895 -5.6732793 -24.908157 -9.793946 14.495329 3.7498991 15.865222 -9.207929 -12.66764 4.13712 -9.480188 -1.8212286 14.821105 19.495754 11.426774 -11.373707 25.542368 -6.2548127 13.458195 -9.572982 -14.5219 -3.0459518 -3.2538729 -18.849424 -0.72488254 -4.465118 9.71802 -1.5026853 22.55044 15.228465 5.819709 12.951173 8.993934 15.6567335 -10.499798 4.4367795 3.8138156 -0.6066494 -6.737471 -2.9678655 -23.562008 7.2032394 23.670868 6.122789 1.1756331 3.0751064 0.025215983 1.3116851 -6.227591 -0.37410903 2.3281064 -12.805227 11.320081 -5.3927407 -1.6411383 -9.4616 13.672635 1.742758 5.879369 -16.83101 -6.3927064 -1.0482434 13.042434 7.3624525 -5.1191654 12.410995 7.7610826 25.708721 -9.890334 2.7002635 6.9748306 7.3083653 -1.4486008 2.3928895 -0.19530562 3.8963075 2.929667 5.301591 13.021551 13.681298 8.578515 -14.270544 -3.7003753 -7.4876695 7.3734365 -1.2846562 8.100854 5.2505393 16.307589 -12.083688 7.3986716 -12.103724 -3.349505 9.794253 -7.7955456 -5.283686 10.008295 14.988494 20.448305 22.528574 10.211309 -19.573936 -1.2731088 7.6649566 -31.151014 19.097425 24.203424 -5.046655 11.648703 21.039724 -7.541748 -12.915469 13.797226 20.869339 -4.2890134 7.3944354 2.9164567 30.572552 1.668954 -16.289135 0.58672726 3.2289267 11.5088825 28.775188 -29.592442 -11.2471485 23.080534 -18.922411 2.8303545 9.259627 0.30725002 -16.777678 8.948891 -7.3873806 7.5686555 17.46029 21.414751 31.259613 -3.1421769 -22.689636 3.8851798 -12.532521 -14.965064 14.510582 1.9067119 24.552708 15.422869 -10.366314 11.749479 7.4887447 22.314358 0.88598835 -1.6836522 -6.9433923 -2.421166 29.723152 17.9126 -25.3393 -28.066887 -1.9745407 2.5364125 -13.366874 4.6652474 13.70755 6.367674 -0.8380401 -2.0403147 12.297777 17.217012 8.252129 23.882818 -4.7911034 -0.94446826 0.13517982 5.7257447 1.7808068 12.84666 8.958042 2.038049 -9.7684965 -0.7687456 8.809417 11.790709 6.2575474 -13.8518505 -0.20869336 1.4964353 1.9202304 4.4325366 -1.8470054 -4.447361 3.0587218 -14.882732 -4.157746 4.8657126 -13.946392 -0.6552167 16.801086 -10.139676 -6.9517016 7.77817 -7.071659 11.332216 -31.950134 -1.2593105 -13.265798 3.0238917 -11.358456 17.411392 0.1571684 4.957231 -9.55145 -6.068755 3.2651112 -2.0392866 22.297039 1.4164513 -13.265343 -1.0906641 -3.7211683 -5.5690746 6.211729 -5.6531663 13.746294 7.874526 2.178589 -8.597249 -8.428543 11.440531 12.145884 1.3183985 -3.9075005 9.815761 4.1358495 -1.9187746 10.082555 -18.247196 -13.399632 -1.83892 0.850869 -11.753718 -0.2914431 -6.490178 10.119169 -0.72034967 6.0524445 -7.2653027 17.946913 -7.8172994 -6.4446387 -7.42169 -1.6863853 3.4647958 12.5138 24.364037 -6.5837736 -9.273376 14.234298 -3.8204513 -8.710985 -2.7196531 -4.091194 -1.4267981 22.680115 2.7493145 -2.727877 -1.073405 17.146687 11.193967 16.188587 2.2689345 20.25267 -5.7264066 5.020337 -21.264212 6.029202 -1.9516983 11.360737 10.636371	N-(2-hydroxyhenicosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
25180898	-0.6569131 2.156223 -5.4137254 -4.860134 -5.1328626 -6.763067 -5.9688745 3.669043 0.9644076 4.593479 12.056723 -11.4873495 1.8060247 18.029364 10.125557 -2.8878963 12.665973 -1.7568243 -18.950823 0.27708402 -2.6863906 -11.70933 -3.197814 -7.8116856 -0.12276694 -3.5666072 0.9813665 19.1588 -4.0052886 -4.374952 -0.5029657 -1.1544826 5.7031035 3.8053985 7.191346 6.0648713 1.2438513 3.4453628 1.795507 -4.937554 2.70502 0.62764686 1.6289866 -14.196342 0.2973995 -1.7894922 8.643238 -5.047923 4.0116544 10.532153 8.4109335 -3.5836184 7.4264913 10.606635 0.72942865 5.221185 -9.839989 -5.413108 -4.6631484 -5.3762527 1.6613814 -5.752365 -2.1355872 8.392086 -4.107798 0.3712581 4.886847 2.83931 1.6221032 6.0341825 4.5761533 -3.2664163 -7.082814 -0.43416417 -1.2717124 -4.8707795 -8.349534 14.550822 12.718303 5.6904154 -2.7629907 -5.1412053 -2.195441 3.325852 2.6572142 -2.2220476 -0.6711043 -6.886611 13.754444 -4.513773 -0.8133919 -6.4342833 2.1877398 -1.3997946 1.8973448 4.2567067 4.071375 1.5957203 -4.6291494 -2.3360708 2.0095792 -13.347579 -12.818285 -3.8007958 5.7953033 5.468295 -0.87755483 -4.7420664 4.111675 -1.0354884 -7.1298757 1.2489275 -6.555723 -2.678871 7.2755265 -8.240756 -0.7354526 -1.8338935 7.2045302 16.231041 7.076924 2.608242 0.0351817 -1.3937037 10.33401 -13.590997 10.19835 7.132932 -6.7048073 8.554946 5.3655453 1.9532773 -15.848507 5.2337217 17.01475 6.3250957 -2.753878 -0.5740691 13.505918 15.721595 -8.289226 -4.3322988 -4.406005 10.973536 10.506412 -16.510336 -3.8031774 1.2621728 -13.056718 -0.4859882 2.5866013 -3.9050903 -23.57316 6.7556076 -0.87398064 0.26415324 8.727032 7.0685267 5.9878464 -11.366244 -8.735096 3.7571197 -2.3501482 -10.337893 7.049841 -3.1902547 11.791718 10.134566 -5.7711563 -5.500041 1.3659632 10.552557 6.267071 -0.7048517 -3.9430797 -1.9834092 7.150175 6.474582 -5.4145975 2.2284222 3.551972 -2.3457685 -13.732713 -5.445277 7.483596 -2.2165074 -10.287659 5.52877 1.05914 2.225883 6.5606756 4.881814 3.479636 -0.9596404 -3.8804862 -0.4554271 8.1566305 -3.9006355 -1.1479144 0.62296987 3.2972302 -8.077146 4.74367 6.8558064 -1.7013137 -0.019503038 2.535217 -6.322827 6.0628695 1.3135355 -6.7504864 8.10128 -0.44178954 -6.1807275 6.5755224 1.1954516 2.6463833 3.7437394 0.34038752 -2.4776318 3.032763 -5.0642505 -8.926777 0.8179666 -8.984416 -0.7000927 7.2327967 -3.25211 4.2313094 -3.6838439 5.7389636 8.265707 2.8172643 -4.5624647 -2.0904639 0.29032594 -1.9700838 -2.548893 -3.589716 -9.37116 0.16990662 -5.2986045 -7.223876 -1.264533 -0.7005768 0.24148521 5.0628133 2.062395 -4.740293 3.2421527 1.200924 6.902774 4.830349 0.8767739 -4.01198 -2.5049925 6.1130257 -9.873215 2.6392503 -8.278466 -3.1084664 -9.667708 -8.679882 5.2955203 -11.026507 3.303357 2.0811615 4.193293 4.1989355 4.8213425 5.073848 -5.6939387 0.66617996 18.208942 10.3312845 -1.2807313 4.6731186 9.329081 2.704801 -3.3177347 -19.796394 -2.0880184 -10.517238 6.471052 7.390617 -9.025913 0.046413753 1.1728773 14.718627 6.375656 6.183201 2.4090457 12.95943 -0.31175107 -0.16310772 -10.169653 3.5957406 -0.7694799 3.811224 5.1143227	Dorsilurin J is an extended flavonoid that is 7-hydroxyflavonol with an additional hydroxy group at position 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 5 and 6, and prenyl groups at positions 8 and 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol, an organic heterotricyclic compound, an extended flavonoid, a trihydroxyflavone and a pyranochromane.
71587824	-1.0750867 9.499719 -4.115577 0.5136577 -1.1420046 -3.219642 -14.69833 -3.241373 -6.3784065 7.2186756 11.355853 -6.634344 -1.1596928 15.635482 -1.526067 3.8219192 12.564065 -2.3640778 -13.76665 9.349517 -16.018785 -0.32573128 1.5165411 -7.1215734 -8.908522 0.3191585 -1.7442775 11.919913 2.3612936 -4.867106 -4.776339 2.359583 5.466628 9.824081 1.4752235 1.9950993 12.391731 2.8376307 -4.6240706 -2.5068543 -7.5023475 0.07310861 5.3939238 -7.4073296 -7.6267385 -6.333536 9.547198 -7.0064483 -1.0322027 -0.21153599 9.028982 2.9529502 5.671026 -2.4459264 -4.4784703 7.0124 -0.5597474 -5.70522 -7.486619 -2.3780942 4.9965644 -1.0111188 1.0044354 8.208139 0.924881 1.3838264 2.509461 2.1074116 4.260411 1.6154058 -5.991876 9.808874 -0.8618965 -0.76272786 -1.8380761 -4.6115346 1.1197397 11.203681 13.4170475 4.76154 9.243081 -3.9011614 1.0220096 3.0962627 2.3377368 -8.386085 5.6023817 -1.788388 20.76621 -1.6094859 -6.0726523 -16.1583 -0.73249876 1.3583474 -0.8470727 7.540349 2.0868053 -1.7199191 -9.731866 4.157603 1.9807152 -6.6241145 -1.4956205 -2.9333196 0.8647851 6.6767883 -0.25175238 -1.0699711 -1.2751312 10.322728 -7.592145 -4.0218124 -0.62059855 -3.9323413 3.527881 -6.783265 -4.2637916 -0.6539529 0.69704056 6.109261 4.8592443 -5.4235897 -12.00591 -4.8819227 7.350843 -12.24299 13.169199 11.055931 3.2478487 9.570364 8.000565 -6.0866933 -18.83086 7.3849926 12.370368 8.908112 0.027778562 -5.774852 2.8756852 3.9798343 -4.5391717 4.4448533 6.883516 11.999903 11.481886 -15.33862 -8.188787 7.90008 -7.8032684 4.884123 2.371707 -10.034194 -11.717749 7.633489 -2.094555 -3.9203322 7.7006636 7.0399923 1.9890023 -8.652977 2.589427 -1.4941412 -9.355874 -2.228629 -6.175443 -4.5344214 17.3043 0.47822884 -4.816682 -5.7800794 -5.186564 -0.8070113 11.409354 -1.1733005 10.063959 -11.419249 8.1024065 1.6298734 -7.148464 5.035735 11.338626 3.2749043 -6.315593 -4.2460685 14.141849 0.75763446 -11.706174 6.9855647 3.3659017 3.8878782 19.026245 5.2663207 1.3125498 -13.605925 -1.9015673 -2.7650497 8.550054 -2.815833 -4.5062985 6.035099 5.8570657 -2.981012 4.9929266 5.090731 2.4630885 5.530099 -2.1744611 -6.5177674 6.6887565 6.6238675 -2.8402386 7.422601 0.5024702 2.9703124 12.320075 4.6547956 -5.081541 6.004481 -7.661536 0.8807695 11.719488 -15.259187 -9.5294895 -11.259372 -10.781135 -5.3432956 3.946263 -2.544055 4.7571983 -1.0221499 6.0762725 18.120575 7.71268 -4.401634 -0.44419053 5.61185 -3.7524807 6.8024077 3.3041668 -5.259284 0.29838255 -5.972261 -6.9280314 10.161592 -4.532182 -3.8610892 8.0392685 6.5781736 -11.195555 -0.42589086 4.5782447 13.346881 13.281862 -0.41226584 -11.971263 4.5178223 5.461475 -10.471801 3.383192 -6.560952 -6.9594035 3.936067 -9.171373 3.0732906 -11.460036 -8.074632 -0.3929302 -2.6660287 3.8396432 3.3354697 4.706165 -2.9538584 2.5966856 11.582209 22.983133 -8.171277 2.6664853 4.6347237 -5.212788 -7.361331 -17.251045 -8.472077 -16.151205 9.455527 7.0571218 -4.978268 -6.0065947 -8.22582 4.029517 4.6210403 5.1990447 4.1605573 14.416119 -4.774828 4.675318 -13.274836 0.43024868 7.523973 2.948649 7.2298813	Rolapitant hydrochloride (anhydrous) is a hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of the hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It contains a rolapitant(1+).
6292	-0.123192266 6.764828 -4.236815 -3.2497265 0.092273146 -3.675148 -7.9221992 3.9331496 -2.5174448 2.4425344 5.6345887 -6.3031964 0.853142 10.605907 2.569933 -3.553706 3.7378945 0.96557254 -8.80302 3.4869318 -3.2713594 -0.17501685 -0.319571 -3.9041255 -0.21687818 -1.8729323 -0.904825 6.241993 -1.7130351 -5.1970987 -1.1505566 -0.16214573 2.6251411 3.712429 -0.14845154 4.559367 3.1628995 1.6892307 -0.5518503 -0.7853751 -0.5836998 3.7782738 3.2774363 -4.016644 -2.9756832 -1.016642 7.7327385 -3.5256984 1.0363823 0.5776365 5.684396 -0.90736455 2.0397377 3.1001837 -3.5030959 -1.8121027 -2.4260645 -6.2741213 -5.568381 -0.49396446 0.17613319 1.2048609 -0.7073027 0.6025561 -2.7777042 1.5096954 -2.5763385 2.4094 -2.136786 2.6498146 0.29735106 1.4188834 -1.7974463 -1.1872339 -1.5896977 -1.1553022 -2.7022355 5.1263933 6.849525 6.9464498 2.9207773 -3.3389382 3.0001159 1.6046078 -4.358896 -0.4419695 2.0225735 -1.7342132 5.7254777 -3.8295207 -2.9680786 -5.5516424 0.43361193 0.6912985 0.2652985 3.4070635 -0.65635693 1.0249144 -5.774607 1.1966176 -4.604695 -5.182644 -4.5757375 -0.2624597 3.0988595 0.3875738 1.5165575 -4.4283586 0.9225534 1.4753952 -1.8140112 -3.2878983 -4.107903 -4.2577415 6.7553616 -4.0467825 4.2731023 1.8773476 0.81077266 5.1171117 1.5706278 -1.2451308 -5.6205435 -1.6245608 7.3026805 -5.63041 5.4894724 3.4276772 1.6232404 2.1092308 4.9943757 0.8405495 -8.034313 0.7899451 6.5124764 3.0807865 -0.41117766 -3.6821399 0.79341215 6.5097156 -2.138493 -1.1822685 -1.7582302 3.8299968 9.589159 -4.3275013 -2.236171 3.0481515 -5.660115 0.7244769 8.375457 -4.9668326 -12.869997 1.3187883 -1.8395069 -1.7279432 1.9003142 0.8128148 0.044509564 -7.6050696 0.21982001 -1.0095406 -7.3192525 -2.8551745 3.691605 -3.8026004 8.928931 4.151927 -2.5063045 -2.7739265 -0.7719207 -2.9975805 7.4441266 -0.84106976 3.5773427 -4.0010724 3.7027822 0.6803898 -3.5819798 1.5041891 7.6710715 0.42231676 -2.8814917 -1.4454604 3.258168 -0.47074288 -7.055225 4.677222 -2.7173426 -0.29888827 8.102857 -2.3500214 -1.7669451 -3.4819684 -4.4500856 -2.5710702 0.012039036 -2.5609717 -1.2458948 -0.4337721 2.8831115 -8.351546 0.037920296 1.8844833 0.19978975 2.9939015 1.2348955 -4.063192 8.055114 3.011107 -0.46668458 8.166582 2.199765 6.0025043 3.897553 1.812515 -1.4121367 4.2402835 -2.810081 -3.4955912 2.191586 -10.930186 -6.0853925 -4.483035 -7.4232464 -0.2573872 7.702422 -4.5635324 1.7565275 -4.573652 2.3431654 9.4731865 2.6226323 -2.7234106 -2.7163417 -0.53962535 -2.757125 0.7265346 2.484872 -0.7573502 0.8111174 -7.200123 -4.6749964 0.2104291 -1.6936212 -2.4361215 4.1801915 1.3559499 -4.8305387 2.3962855 1.709074 6.5434494 5.626596 -2.1003423 -4.3787565 0.19339636 2.9662228 -2.9821973 0.5804535 -7.4318275 -0.30551583 -1.7466716 -7.2270055 4.878858 -6.9153194 -0.049549334 -3.7257698 0.4577038 -1.097574 4.825489 3.0246353 -1.5138611 1.4708117 7.019242 9.585812 -5.572975 4.4607754 4.7067966 -0.5650797 -2.1562636 -6.2385526 -6.5649 -4.5946937 6.897506 2.4194326 -2.3490517 3.5869555 -0.34589717 3.112523 -0.83301556 0.5557023 1.5677929 7.073615 -4.4277897 1.4316397 -4.243274 0.72481215 2.8779035 -1.0301274 2.5920553	Methaqualone is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2 and 3 by methyl and o-tolyl groups respectively. A depressant that increases the activity of the GABA receptors in the brain and nervous system, it is used as a sedative and hypnotic medication. It became popular as a recreational drug and club drug in the late 1960s and 1970s. It has a role as a GABA agonist and a sedative.
122391337	6.211221 10.167351 1.4736598 -7.220076 -2.6575644 -7.3067446 -6.7822785 4.260908 -9.313475 6.746224 10.360667 -7.12733 4.1869087 3.0733492 1.5043076 -5.5808563 4.5765634 4.248923 -13.729331 4.1161113 -4.9854307 -5.9918303 -1.9268775 -9.913899 -6.6297755 5.444096 6.5794415 11.572055 -5.972665 -7.432934 -1.2782685 -4.950521 -3.8884764 5.758033 13.13096 7.370932 0.20119256 6.1872425 -1.2309028 5.536276 0.971264 -6.415432 0.13003412 0.45730555 -7.9502554 4.268384 -1.1760843 1.3271906 -2.9146993 1.8490796 7.721761 5.518313 5.2055926 5.620481 1.0377593 -4.1080246 -1.1588845 0.7865043 1.6995635 -4.969347 0.9414474 -8.288293 -0.2942395 8.900876 2.9223828 0.7114136 3.2407255 -1.003071 4.5003953 -8.047772 6.241485 -0.09111513 -7.0073557 0.77482206 -3.215955 2.631803 -5.562434 6.6412406 2.8678985 4.0032086 -4.9724183 -0.0029969811 2.1104589 9.161458 1.3711171 -2.863596 -2.509713 -0.24801397 9.662828 -4.48651 3.2777915 2.8737178 6.0015287 -1.8590302 -1.4733804 2.9336047 -1.2770461 0.18276283 -0.84739435 2.99883 5.4051523 0.3095463 -6.2024136 -3.5506015 -5.1826057 5.617049 -3.250981 2.5912404 3.4620454 5.5319676 -5.837811 -0.75266796 -10.855404 -4.6027756 -0.4349829 -0.120393544 -6.640069 6.543124 5.8456 9.784398 12.184736 -0.10407001 1.8246264 2.0559552 6.4595304 -15.065447 8.538788 11.3165865 -4.4755297 6.203757 9.890555 -4.3895373 -4.403972 2.0070834 7.4808607 -6.4172387 1.8377857 -0.039713144 12.674447 1.9184902 -2.0610647 0.99249065 2.9742832 6.4766846 8.5712185 -14.123036 -3.31332 6.995648 -5.6983933 -1.3801321 -1.9498781 -2.3097768 -9.933284 3.6230006 0.39662883 -1.7270734 -0.061603874 8.940606 12.193722 -1.3856329 -10.204326 7.7496986 0.71583635 -5.8828278 8.245247 -0.2767162 3.7207386 8.592834 -2.6542518 5.0930233 -1.5610436 10.73966 -1.7643629 2.371362 -3.3853397 2.9486809 11.902259 4.3877363 -5.360637 -7.7306085 3.3318596 1.8569194 -8.851375 -0.388506 5.800863 3.5527003 -5.307609 -1.6853293 3.8774347 7.2788234 3.7407897 12.018421 0.75149804 -3.7709596 3.4211814 5.8673844 6.5147014 2.8411355 5.6857305 1.1817216 1.2280896 1.9661222 1.328732 -0.2078875 2.81194 -4.2281566 1.3216373 -5.274624 5.4179173 -1.9580474 -0.8465606 2.3580952 6.4333887 -7.031485 3.76735 -3.5543501 -0.57759106 -6.289847 5.6353707 -3.3791082 -2.0768964 7.2416615 -3.911266 4.2702346 -14.1144495 3.2584152 -6.974327 0.5229689 -3.918564 6.3198023 2.9085767 2.335951 0.5944461 -3.9732056 4.5718017 -3.889738 5.868315 -4.6382847 -5.911993 -8.115684 -3.4362278 -2.0542548 1.9627815 -5.76068 2.8521683 5.762585 -3.9479687 -0.20511985 -4.7516065 8.06092 7.7219243 2.3204787 0.44112805 3.5371249 1.8526738 -5.877516 9.607338 -1.3080025 -7.951147 -4.6424646 5.678344 -5.65346 -3.1693063 -4.234786 2.4941127 4.998155 8.58761 -2.6620615 8.077808 -2.5292544 -3.3826447 -2.4113054 0.5571278 2.0027232 1.2369951 10.407977 0.42236257 2.4750834 5.637387 -4.2977715 -7.882662 5.654782 -4.168752 2.6671166 8.2865505 5.146316 0.22234732 -1.5525054 7.6043706 6.5446067 7.0377274 3.1407766 4.678358 -2.4096506 0.5379895 -2.49357 0.46578032 2.7276368 3.8708236 1.9878938	8(S),15(S)-DiHETE(1-) is a DiHETE(1-) that is the conjugate base of 8(S),15(S)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a dihydroxyicosatetraenoate and a long-chain fatty acid anion. It is a conjugate base of an 8(S),15(S)-DiHETE.
10010747	4.034303 10.527319 6.2891774 -15.591448 6.146435 -17.599487 -4.631634 11.785161 -6.608096 7.3284407 10.107511 -19.790134 -2.3133993 -4.8086267 -2.3290455 -9.145135 -3.2627509 7.598623 -27.171392 2.1609383 -14.624303 -14.07482 -3.8831553 -29.509392 -8.272494 18.47147 2.315582 16.656717 -11.160587 -13.125258 3.8235683 -10.668844 -0.30012816 15.479879 19.551256 12.250826 -13.761111 32.89303 -4.68855 15.493585 -10.281807 -19.257122 -1.9253836 -3.0518818 -21.078287 -0.8400558 -6.5549603 10.229717 -1.547868 23.013714 16.672886 7.144017 15.560049 10.997898 16.427166 -14.703108 3.419203 1.5091108 0.71569383 -6.7719684 -3.0821126 -25.737707 4.3926973 27.36425 11.319076 0.6267712 -0.7369964 -1.5338042 4.2367 -6.969317 -1.3798938 -2.7617307 -11.851309 14.705025 -4.4844375 -1.536788 -7.1010966 15.679511 0.71656775 3.3926327 -18.31667 -7.4306045 -0.43518037 15.538241 7.0304027 -2.025655 12.405812 7.870209 27.747738 -13.115736 5.5424237 13.137209 10.834249 -1.9626265 2.7587361 -3.644246 5.663148 1.6095713 10.584088 16.141546 14.755944 10.98448 -15.228743 -1.3742251 -13.184639 12.047351 3.2307768 6.351556 7.9441986 20.3008 -12.703881 14.500825 -13.544031 -4.4560914 9.80318 -7.2715015 -5.243597 10.091297 16.831621 22.825733 27.36509 10.463237 -21.362892 -2.640017 9.659733 -36.237656 19.54167 24.937374 -1.9153389 15.105422 23.270956 -12.281983 -11.597217 14.960684 22.063612 -4.260314 11.703405 4.584128 33.001633 1.6422616 -17.78304 2.6468859 3.9521208 11.823628 31.831392 -32.868065 -14.0905905 28.558483 -21.84357 4.098209 11.650387 1.1961339 -16.007359 8.292146 -12.400788 10.384895 19.441542 25.068237 37.343456 -2.6686914 -26.471634 4.3603616 -15.653711 -16.336908 18.563047 2.8084266 23.794378 21.062237 -12.194626 15.648355 11.267075 22.80867 -0.3372369 -0.82476926 -6.771847 -1.3381528 33.42363 16.184975 -28.817188 -29.752504 -1.9001257 3.856623 -13.5499115 4.304084 16.146296 8.406372 -1.3708951 -2.5932846 12.890815 19.17467 7.8343887 27.642443 -7.0420494 0.9162997 -1.2595663 6.1185403 0.6727356 15.794243 12.089351 3.394743 -13.70954 -2.5689404 9.580724 12.402147 5.6753206 -18.16473 -0.22341257 1.6777045 -0.74460226 4.2455316 -7.1421967 -3.6469254 7.8708024 -20.428461 -2.4707255 2.7812996 -17.090326 -2.5626547 19.653759 -11.226598 -8.012154 10.900053 -9.992006 12.890369 -38.40426 0.28726953 -14.458249 1.0807225 -12.648307 18.387716 -1.1489832 3.9382036 -11.6772785 -7.995114 0.59827054 0.69984025 27.532251 2.410942 -14.063629 1.4788253 -3.1158884 -9.073805 6.9074903 -6.216805 12.2547 9.1906185 5.944537 -9.624773 -9.015624 15.176966 13.297923 -0.8384791 -4.6584163 7.7352476 5.760647 -3.1926594 12.087808 -21.93611 -17.635279 -7.353956 0.3851562 -14.16785 0.17727324 -9.0007715 12.756084 -3.0004334 4.3010664 -12.419167 20.239775 -7.672396 -11.072499 -7.8915205 1.8663715 4.781239 8.201208 28.953695 -9.817621 -11.925453 18.284601 -6.000431 -9.793066 -4.326532 -5.0975146 -5.3422585 23.298279 5.1846213 0.3228907 -1.913239 18.509075 13.2782 19.205177 2.993828 20.21351 -0.9235953 9.081209 -21.391691 11.139066 -2.5404992 12.806351 12.677996	1-O-(alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine is a glycodihydroceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen. It has a role as an epitope. It derives from an alpha-D-galactose.
10471	3.228518 3.542344 1.4980531 -9.781308 3.5733054 -5.507558 -2.55001 8.887187 -7.8711495 4.075553 6.013615 -12.267388 1.4353282 -5.5888295 -3.1514425 -5.956795 -3.2700033 8.309462 -11.228435 -2.0426402 -7.114028 -4.45098 0.8573854 -19.405745 -2.289635 12.111492 0.30122888 10.721477 -8.400527 -6.457551 1.3909957 -6.4533787 0.048718262 8.126572 7.8092046 8.279824 -8.472115 20.934671 -3.3304777 11.149049 -3.9366064 -13.402492 -0.4842614 -2.2446144 -14.185987 -0.78362614 -4.58931 4.571499 -0.73368376 8.988952 9.102351 5.5783787 7.838469 8.620315 6.1317253 -10.9365225 2.2224753 -2.6063163 2.1785235 -4.007674 -2.9843998 -15.697992 0.9381863 17.702805 9.704108 0.3522827 -2.5081203 -1.6662655 4.10654 -3.1505735 -0.6212634 -4.0471854 -5.145108 9.110208 -2.4445264 -0.12015955 0.27020136 7.4929457 1.322626 1.1270356 -9.630866 -3.221148 0.8615625 9.921516 3.0619056 -0.33674073 4.3726244 4.235834 16.012186 -8.379452 3.9398813 10.816665 8.42008 -1.890615 1.7647015 -2.4516401 1.5760841 -0.90240234 7.743895 11.952869 7.417069 7.0811677 -6.905719 -0.45875773 -13.047435 8.664371 2.973665 3.0743482 5.7631545 12.827427 -5.900645 10.504378 -10.617193 -2.3964925 1.5342805 -2.0200615 -0.7359781 5.3641515 8.127892 13.979539 15.931576 6.3207197 -10.982494 -1.074959 4.623758 -19.43744 8.313688 13.702354 2.6808097 7.4614024 16.14179 -11.153256 -4.574994 4.974694 8.616309 -3.8132656 7.8456697 4.7671504 18.555159 -2.2979946 -10.335894 2.491172 0.8268784 6.8972964 15.2696905 -20.913847 -8.636215 15.467528 -11.16737 2.3056214 5.1232915 -0.8430697 -8.48629 4.2229066 -8.71864 5.9456024 8.608706 14.756631 20.27337 0.22947454 -13.3352585 3.01202 -8.476717 -10.338536 10.713885 2.3874965 7.7834992 13.949426 -5.6876225 10.4956665 5.7572904 11.450627 -2.1840243 1.1881366 -3.56301 -1.0993626 18.93031 6.374449 -18.63472 -18.713284 2.1272168 1.630433 -6.428544 1.9920491 10.798085 7.2510095 -3.444664 0.5688039 7.8153863 13.667446 3.7251577 17.351248 -5.2414336 -0.763103 -1.8405991 2.2885344 0.54625255 10.607795 8.528756 2.0767186 -11.1258955 -1.443274 4.606528 5.0676866 1.7920321 -12.917828 1.6437056 0.63569725 -0.2847506 0.5332699 -6.3186545 -0.92946506 8.343232 -14.107563 1.608879 -2.7682374 -11.685587 -2.6525664 12.46743 -5.613055 -5.3237205 8.348711 -7.8468075 6.6886864 -25.961487 3.2746027 -6.8529754 0.37126285 -10.048622 11.546164 -1.1019782 2.3255868 -8.9454565 -5.905996 -0.033284973 1.1787356 15.97186 1.4831519 -5.561554 2.9711425 -1.8384237 -5.7042165 4.5306726 -2.857402 4.151648 4.892722 4.9539776 -4.207612 -6.1758265 10.249815 8.458065 -2.5725412 -2.7654102 3.2212718 1.5483114 -4.127287 8.246339 -11.196993 -10.673365 -7.0762773 1.51055 -8.468616 -0.66735727 -6.227642 7.3360863 -0.7441304 0.7948305 -11.620451 10.542727 -4.261742 -8.797922 -5.76169 2.636347 4.1740265 -0.83168685 15.463605 -7.089599 -6.4734006 9.975806 -7.19915 -8.18869 -2.4252355 -3.860981 -5.015987 11.47047 5.557764 2.5473783 0.0052449573 9.006085 8.267632 12.076491 3.1189525 7.5206113 0.9914175 4.817487 -10.322221 9.552265 -1.4382788 7.113125 8.0388565	Triacontanoic acid is a C30, very long straight-chain, saturated fatty acid. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a triacontanoate.
431079	-2.1750066 2.4045064 -1.2339895 -1.4079503 1.6934128 -6.0792646 -3.1590922 1.7898631 -2.4748464 1.5363832 3.3449202 -1.934395 -0.81771106 1.8598518 3.3643088 -2.7608564 -0.1746049 -0.65370554 -4.929979 2.8788354 -4.746234 -0.90224236 -0.022949345 -2.778142 0.5304974 -1.0590063 0.0031371713 2.057415 -2.1254218 -2.3742104 -2.0107415 -0.36136562 0.49851453 3.027125 -0.36682504 3.7474399 0.94400907 2.0393906 0.08902775 -0.6018514 -1.5323267 1.1092383 2.0605388 0.49750358 -3.1169088 -1.158986 4.4300656 -1.9025083 -1.8944653 3.2971034 3.1725457 2.2155962 3.0980453 1.644281 -1.5741603 0.87579435 -2.377195 -0.39422524 -3.1941767 -0.8654859 2.360116 0.45338482 0.8749907 -0.3379207 -2.6823838 2.2570105 -0.07537596 0.50028795 -0.42007035 1.0556315 0.69577575 1.0781766 -1.515455 0.5781728 -1.7541434 -1.363228 -3.0348232 3.2758603 3.1058347 4.4001694 1.6117144 -2.2692966 -0.1586397 1.6005158 -1.2781184 -1.7761533 -0.62268484 -0.63891786 3.9300945 0.2786337 -0.18213877 -3.8260198 -1.8124685 2.0440676 0.8313485 0.8266254 2.268325 -1.41253 -3.7078276 1.0620749 -3.6168559 -0.11161296 -3.4718828 -0.17287213 2.0257382 -0.0017977804 -1.4771771 -2.2968552 1.6801547 0.69160426 -5.3842297 -1.9052722 -0.7949114 -2.1968584 2.272738 -1.743658 2.2479115 2.216258 -0.8762083 4.970356 1.8104126 -0.573337 -2.9556272 -2.941336 5.2308655 -2.3325093 3.4250221 1.4034714 0.067467906 1.1282969 2.954328 0.26730332 -2.5344193 2.6356454 2.2416458 0.3780594 -0.08320376 -4.566831 0.48511863 2.4409502 -1.9271517 -0.6271166 0.7111447 1.3510411 6.829889 -2.272863 -2.171765 1.749035 -2.491671 -0.11884699 5.9632797 -4.626743 -2.9791021 0.2072267 -0.70563084 -0.39514527 1.7745163 -1.672385 1.243342 -3.4694216 -0.44767365 -0.7941523 -3.7092717 0.6458561 2.4980462 -1.4536669 5.2691956 1.2645361 -2.902855 -2.7018728 0.9728457 -0.95639974 3.8374398 -0.17883563 1.7944442 -1.2493272 3.998383 1.9029422 -3.5014396 -1.0351632 3.170806 2.2253149 -2.5916228 0.8241846 1.8442142 2.3393567 -2.4481153 1.1740526 -0.15617365 0.23577048 4.4448147 -0.13239413 1.3160992 -0.5234042 -2.2802022 -2.4453351 3.5556607 0.653141 -0.60884535 -0.977006 -0.5794256 -6.9296403 2.8849435 3.2799432 0.29005432 1.7770795 0.5436767 0.0045829117 3.582027 3.210833 -1.7465644 3.7804852 -0.080346555 1.6250914 3.08382 0.7521787 -1.5368568 0.47807875 -1.5997763 -1.9836459 -0.16985357 -3.6029255 -4.154125 -0.57377076 -2.3540077 -1.1713265 2.993619 0.9467507 1.13044 0.018330254 -0.3171134 5.440834 0.69087034 0.451572 -1.2128761 0.065748364 -0.6989376 0.44338456 -0.8861512 -1.1969502 0.06882066 -2.0673604 -1.855406 -0.0062403693 -1.5104254 -0.32199198 3.453124 -2.0830142 -2.9929662 0.95399725 0.3882672 3.8295228 2.9445314 -0.13692859 -3.3783624 -0.19264206 2.247766 -2.055009 0.28039154 -2.2110245 -0.5598561 -1.2918292 -0.90840733 2.5236335 -2.641506 -2.679687 -0.9882826 2.0507944 0.46588212 3.2828016 1.3565094 -1.3317664 1.0260842 4.8945913 5.5978303 -1.9570853 1.3428649 1.5040812 2.392641 -0.71603143 -4.2283096 -3.565079 -1.8019204 4.7897725 4.6636124 -2.505408 3.8403232 -0.9852649 3.9982557 0.060465194 3.7986267 -1.5152714 4.0422664 -1.6061206 0.011566505 -2.42229 -0.2629568 0.5626355 2.1245377 1.9574336	Benzenamine sulfate is a sulfamic acid having a phenyl group attached to nitrogen. It derives from an aniline. It is a conjugate acid of a benzenamine sulfate(1-).
91826561	20.304838 45.092293 -12.360269 2.7726068 3.501986 -42.285946 1.0176992 34.76161 36.48656 7.703454 20.943293 -29.57239 -0.73186517 56.493065 3.162767 -7.776076 23.788788 1.0233793 -74.41688 41.68417 -23.39949 -36.024876 -36.96164 -14.783299 -29.742628 -3.8701437 -2.7646263 35.824326 -8.344829 -30.066454 -0.61684537 6.384668 14.903363 25.4058 41.751644 10.482991 10.573605 27.213465 -12.466232 -15.233495 -11.0916 22.311634 1.917012 -21.738106 -27.565088 1.8757368 12.432556 0.670995 7.93774 7.6512876 33.941704 -20.246935 13.904482 22.416044 24.62893 -21.281504 -10.294282 -18.229319 -30.164495 -10.476633 5.9571295 -3.8993042 13.519948 32.295208 -20.458815 3.9107602 0.8089272 20.584581 17.23686 -5.1838555 5.9060516 11.702735 -32.848423 11.878639 -0.3801412 -0.9921993 -41.014492 32.091164 20.44439 20.977673 -14.123838 -28.73312 13.736241 14.038063 -15.700438 -7.973323 35.590385 9.919184 30.177597 -29.916794 -12.786867 2.239573 10.811201 6.0837774 -18.418364 7.123384 28.830172 -10.001202 6.5693283 -6.9010634 5.792974 -1.4895642 -43.74658 -7.4025307 22.599327 -3.0598352 13.173132 -19.620554 3.6940482 34.733974 -25.645771 -6.0466747 -3.3040411 -2.2075095 35.666992 -11.942969 1.439537 -5.3837533 28.048384 20.633902 31.128761 0.33949816 -61.240685 -11.010065 28.732115 -46.01208 54.422905 19.98012 -3.4180298 34.950424 23.858286 8.3022585 -48.42247 40.681465 66.9429 4.8011875 40.3885 6.8532805 35.881607 51.87642 8.468268 -9.899386 -2.545501 20.975805 61.91835 -16.30292 -12.332482 56.269707 -35.22773 5.1309357 34.56159 9.714741 -68.16527 -6.9637713 -9.553064 14.066407 47.37104 35.629353 30.238384 -23.437273 -30.771088 -4.132492 -66.985466 -4.5586696 9.0961895 -30.999933 68.60074 22.761497 -33.035473 -13.0188 18.293592 10.935398 32.956783 -16.855177 0.1624212 -11.849572 43.54711 21.630926 19.913269 23.914177 -6.159027 5.6887474 -10.264768 -3.2193189 24.412197 -13.070632 -0.0011675507 -9.021476 2.5657468 -14.208214 26.190481 14.099703 4.541322 -8.280268 -12.765592 23.556976 -0.045086473 -16.873354 -19.227295 5.453618 -10.179116 -23.84457 19.625078 25.781462 25.628773 19.19624 6.097865 -21.422598 16.546598 27.776548 19.631958 8.269554 -13.4854555 18.408463 -3.5617747 15.342526 3.182477 18.775362 8.500284 -17.24602 -17.752087 -36.58116 -17.152958 8.322104 -23.980774 -33.096462 -14.329277 -13.375169 8.238255 -18.470478 5.427909 22.467255 2.411044 6.5046787 -18.261538 -3.4808881 28.730728 -1.2653891 -8.949612 -12.691036 7.119824 -25.642529 -19.520374 -4.831991 17.154625 -10.752485 9.1237135 -11.860572 -6.2319846 -5.352345 17.143162 19.163628 8.259542 -0.48292863 -1.6190013 24.48458 -1.752031 -46.346264 -11.922424 -2.405352 -11.719504 -8.639807 -16.505877 7.352344 -5.0876994 -13.067304 8.666695 -4.4055977 -0.8094391 -2.6904585 11.118154 12.848452 14.578147 -18.85727 40.519146 13.999184 9.083854 -27.004951 1.0671633 3.1291752 5.197219 -28.596254 -20.771532 7.689872 12.603327 -37.993465 -8.094646 -13.0187435 19.870033 -5.147869 -4.7310557 -23.301338 48.01994 -16.793764 1.1752195 -27.609278 -16.466877 5.1699653 3.4938264 18.54545	5'P-TTTTT-3'P is a single-stranded DNA oligonucleotide composed of five deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by 3'- and 5'-phosphate groups.
91666395	6.8932166 13.001436 4.437269 -14.202584 5.475588 -10.766636 -5.1935515 13.595475 -9.3378525 8.844253 13.056689 -15.088016 3.802429 -6.876658 -2.5280833 -9.147715 -0.44199634 11.781072 -21.073702 1.0602266 -12.050363 -9.148235 -1.5610039 -26.724796 -7.734497 15.340049 2.4909973 18.216698 -13.360166 -12.730471 1.2576998 -9.842037 -2.9056091 13.216182 16.032469 12.445373 -8.105538 29.779888 -5.1649184 13.362427 -5.770643 -16.146576 -2.8971744 -6.8425026 -21.729235 0.6180239 -3.6435118 6.5056553 -2.1559107 12.810624 16.651247 7.77412 12.789901 11.841652 11.287668 -15.81113 3.3793428 -2.3064485 -0.1808403 -8.657087 -2.696382 -21.575653 4.75512 26.258984 11.499593 0.80734974 0.38800225 -4.5801888 9.204495 -3.0088632 0.19261946 -2.019074 -12.168634 13.101262 -4.3150764 2.4143326 -5.063652 12.917344 3.8692286 4.1697783 -14.412965 -4.741307 0.7674018 13.6130085 3.6821613 -1.2322645 8.105029 7.959064 26.397999 -13.5253725 4.1401973 12.834256 13.006134 -1.7272391 -0.083618544 -2.1586077 6.3349 -2.7871182 12.448754 14.8763075 12.541868 11.141946 -11.168105 -2.0030515 -17.856703 9.1754265 3.7062776 1.3228707 7.723205 21.044432 -11.423747 9.076876 -18.52299 -2.5846493 4.4167633 -0.5679003 -5.5680027 7.6089535 11.757831 18.976955 24.60486 6.892503 -15.852677 -1.1367391 9.594867 -31.64245 17.406868 22.853436 1.6214855 17.094608 24.3603 -13.798892 -9.680204 11.13838 17.114887 -5.9098516 9.39193 6.269235 29.414803 1.8391339 -12.689865 1.4442115 -0.19024906 11.333992 24.25853 -32.67398 -9.132535 25.131495 -19.544106 3.7704153 8.300335 0.2785275 -15.375245 6.0351114 -11.6786995 8.574018 14.587365 24.117884 32.027588 -4.056452 -23.004309 4.2202234 -14.820809 -14.730468 17.910704 0.22101016 14.794052 19.32072 -12.933483 14.511331 9.728096 18.90299 -1.2151906 1.1273367 -5.5893354 -2.5029154 30.311758 11.434881 -23.338535 -25.52497 2.6420982 2.9107304 -10.347951 3.1802719 16.201168 10.370715 -2.7858608 0.9446162 10.224011 16.922369 5.162839 27.539804 -4.9391313 -1.771374 -1.4265112 3.8308663 3.9961007 13.457633 8.329779 3.0775006 -16.041885 -3.2256634 8.821605 9.525022 4.017765 -14.526596 1.3302006 0.6431065 1.1101687 4.1322227 -8.090882 -1.6944329 10.504727 -18.753862 0.49840248 -1.0660739 -14.209902 -2.9269655 20.233524 -6.763616 -7.582597 13.045218 -11.489716 10.675535 -37.374073 3.3798852 -11.242106 2.2571595 -12.068212 13.609264 0.82788205 5.8598337 -12.154747 -11.194296 1.8631243 1.3213689 24.926645 -0.45662564 -9.804881 0.111259356 -0.10039136 -4.647527 7.569052 -6.9227533 9.076713 6.215118 4.0692835 -6.043229 -6.8778996 16.800106 13.972705 -1.4790444 -0.6864305 3.0851064 1.822669 -5.9392037 13.222623 -17.7206 -13.816348 -8.899791 4.320397 -12.933762 -2.1730173 -9.958842 13.631631 -1.3541417 2.832195 -11.94948 16.146273 -8.634058 -10.236166 -5.808487 4.8923163 2.1703389 5.029332 24.158161 -9.4518795 -12.419732 14.708456 -7.25954 -9.03654 -2.2944665 -8.144033 -4.889973 19.197805 6.6306424 4.3495345 -3.1805058 14.045651 9.859715 17.891315 2.9129262 13.112473 -1.1463261 8.9552145 -14.632978 9.283331 0.9815782 9.289042 11.769729	N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as icosanoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It derives from an oleic acid and an icosanoic acid. It is a conjugate acid of a N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-).
3423265	1.0132997 1.0696023 0.6964533 -3.5707996 1.7300978 -4.437968 -1.819522 3.9903026 -2.5735695 2.90171 5.7153587 -6.0902095 -0.5702114 -0.589576 0.8866062 -4.5434074 -2.6389143 2.6521327 -7.944261 0.5797305 -5.711049 -2.8819153 0.20793505 -8.045719 -1.4415243 3.1357996 -0.5367593 5.4156284 -5.6270027 -2.690434 -0.5880989 -3.6787548 -1.1465337 4.6934385 4.1228805 3.971843 -4.284226 9.684874 -2.3070333 2.7216725 -1.5981821 -5.52263 0.34781152 0.38232315 -6.1600213 0.09119986 0.6949911 0.41896373 -1.4904878 5.475478 5.077791 2.3127527 5.117298 4.615559 1.5041367 -3.1070125 -0.93986344 -0.7117402 -0.5955658 -2.6971579 -0.13508235 -5.993388 -0.16281778 5.820803 2.269035 0.7398211 -0.025802515 -1.3384912 2.103932 -0.98912185 0.7271024 -3.2752883 -2.4692473 3.1423218 -2.376245 -0.9674954 -2.5246122 5.4615993 2.258045 2.2320323 -3.0087287 -2.2822812 -0.8859553 4.154431 0.44272187 -0.79776174 -0.018698834 3.0946052 8.359021 -2.468738 1.8484755 3.924975 0.93324226 -0.51446384 -0.025960818 -0.110889584 4.3792615 -1.872705 3.254426 5.657777 1.3732579 3.4970682 -4.276649 1.0156752 -5.1932983 3.2624817 0.7823749 -0.71544874 2.6588814 5.761156 -7.109944 4.049523 -3.2169032 -1.7446469 2.2616494 0.91121227 -0.22597025 2.1054158 2.5549676 7.95152 9.19027 1.676244 -6.0937767 -2.8541446 3.104302 -9.097526 6.1195803 4.677874 1.2436892 4.0843186 6.9745135 -5.5850253 -2.009087 3.6139119 3.4119232 -0.959998 6.2560863 0.5583067 7.472364 0.44864184 -5.913946 1.0937611 -0.4486969 1.6241047 9.25045 -7.2069845 -4.2944546 8.105209 -3.5254757 0.19686195 3.354233 -1.2507516 -1.8623347 -0.40727973 -2.9618886 3.0245018 4.0267644 4.814603 8.2204 0.87021834 -5.465999 1.0263643 -5.540901 -2.2111235 5.440671 -0.46255186 4.272238 5.3994203 -4.457569 4.044751 5.5244045 6.4986005 0.07192881 -0.18124802 -1.6090835 0.10448454 10.0664215 5.1768956 -6.4810963 -8.336752 -0.1494941 4.2575016 -3.5874128 0.60531974 3.9224942 3.8601303 -0.92333114 1.011601 3.9210587 5.340169 2.341751 9.370956 -0.67033 1.7886133 -1.6410341 -0.78910476 2.012998 4.2335815 2.4649448 0.72728574 -5.7212386 -3.6176987 4.348266 4.7651677 1.7535046 -3.480216 -0.25955823 0.3439079 0.13630171 2.7033854 -5.3136606 -1.3176444 1.8193351 -5.100209 0.8717213 -0.5237928 -3.6642044 -1.8032862 3.0688434 -2.0855777 -3.2509623 2.4669461 -4.704537 3.2021477 -10.008762 -0.9648059 -2.5204263 0.53197885 -2.3797395 4.500492 -0.2680561 3.624668 -2.6567888 -1.0956167 0.22618032 0.015652835 7.577319 0.40781042 -4.3944354 0.18048517 0.6657003 -3.2064893 1.9052715 -1.7719318 1.7295837 3.1739922 4.621385 -2.5986564 -3.095147 3.751689 2.3505957 0.5761523 0.9613113 1.492907 -0.9650972 -1.9201038 2.596111 -5.6623664 -3.4319234 -3.0067132 1.9281907 -3.5524328 0.9289334 -2.3926563 3.953384 -1.9787538 -0.1880493 -2.3747954 4.192534 0.39756837 -2.1540391 -3.7890158 1.6205698 4.5816307 3.115813 6.0636873 -1.0318698 -3.398997 6.119259 -3.2085001 -3.995948 -2.496521 -3.8493593 -0.0718326 8.677211 0.05124095 2.9385371 -1.026564 5.7355494 4.360408 7.9158983 0.3001594 5.4583197 -1.1762725 2.5351982 -5.1007 1.7145584 0.026241973 5.049442 3.3893778	Sodium dodecyl sulfate is an organic sodium salt that is the sodium salt of dodecyl hydrogen sulfate. It has a role as a detergent and a protein denaturant. It contains a dodecyl sulfate.
193508	-1.6056778 4.712973 0.278804 -5.719013 -0.033506587 -7.3958387 -2.6865485 2.812265 -4.154578 1.2273788 4.1050844 -5.162866 -0.13658066 0.42198977 -0.07708749 -2.5558982 -0.35434508 -0.36911088 -7.417576 4.1553774 -5.637808 -3.0670395 -2.0913005 -5.1051035 -0.86472255 0.5954553 1.2201005 2.3054 -2.292884 -5.0917687 -0.5175406 -2.7971346 1.2829425 2.4775686 1.0154291 3.9507642 0.58341414 3.010594 0.7056327 4.6756825 -3.041897 0.776298 0.35378966 -1.7626259 -5.9686995 -1.0219016 2.1529734 1.0796341 -2.844592 4.555336 5.035431 1.9875152 0.3369045 2.5499434 1.3139026 -0.8022495 1.1038202 -0.6733825 -2.3545644 -1.2184554 -1.015216 -2.0396466 4.0823016 3.510641 -3.7725995 4.134004 1.706103 1.0256863 -0.92047215 2.0970755 -0.16034594 4.6619425 -3.8918488 0.3896435 -2.834051 -0.45073193 -2.5631864 1.8276768 0.767161 5.3403916 -3.4441874 -3.2351232 -0.059196956 2.439385 1.7326468 -2.273907 1.8809842 1.7832547 4.981718 0.30281585 -0.3214258 -2.9687974 -1.389103 2.6082249 0.059775636 1.2184471 -0.13220426 0.0097752735 -5.8510466 0.55094576 0.97658557 0.76673514 -3.5332568 -3.8843884 1.1694984 -1.7333641 -0.6610372 -0.3655487 0.43616268 1.6316768 -2.7724187 -4.837189 -4.524717 -0.72519064 2.7919445 -2.7474961 2.893151 3.3302493 1.6655182 4.1445837 0.8047572 -0.19829415 -5.5367503 -0.72419536 4.9697413 -4.944093 4.9995556 7.2538443 0.13182065 -0.16727853 6.8685637 1.7697778 -5.261052 4.162546 5.7154846 0.57759744 -2.9313045 -3.1099896 6.4858904 0.37327203 -1.5790654 -0.36943406 1.7990372 4.6214514 10.000827 -7.6476574 -1.5043855 3.3491514 -5.163479 1.7436053 6.0821624 -3.132712 -6.917161 1.948543 -1.2479374 1.1989672 5.09737 2.1252675 3.916949 -4.385707 -4.6875443 -0.5130244 -2.8308835 -4.2143025 2.8481247 -4.312492 10.82006 2.2094095 -2.5158603 -0.6169094 -1.2557529 1.773536 4.003131 -0.34297556 0.71813416 -3.1017234 9.498856 4.1652637 -8.127974 -6.9805484 5.9499106 -1.8343203 -5.5878167 1.4493546 4.9526405 2.747857 -3.3491797 1.0752378 1.3546085 2.0177188 6.7459617 2.38787 1.4297414 -4.256049 -3.3781195 0.57845783 2.4433703 2.1079347 0.515587 -1.8664185 -2.7690427 -5.7362585 1.4370162 2.9912465 0.63709575 -1.0436373 2.8944468 0.25098515 4.687526 3.575398 1.008596 3.4258418 0.6959067 0.48947987 2.8011446 2.2138486 -5.589704 1.3774409 3.026876 -1.6174021 0.36023518 -1.4408062 -4.1573 1.6503217 -7.7179527 0.7732458 0.41174182 0.81169826 -3.5108156 1.5426695 0.884852 5.440772 -2.5505927 -2.0189557 -0.059184305 0.78903896 0.8381288 0.029867146 -0.77461207 -0.16131045 1.5878724 -1.7633427 -1.1318469 -0.44214565 1.3206784 -3.5071883 -0.3151396 -1.3426056 -4.2032256 2.5647054 4.0003467 4.9875937 0.324132 1.051295 -2.9583778 -0.11927972 5.4352736 -4.298991 1.3996043 -1.8736017 -0.7326534 -4.2179327 -2.1836782 1.0863538 -1.1471406 -0.8909077 1.9485857 2.3325443 3.557008 -0.43249595 -0.6412921 0.07846597 1.7194045 4.9713917 8.1529875 -1.7327005 0.30294916 1.9544055 -1.7779324 -0.8874161 -5.199086 -3.359561 -2.1672778 4.2217417 5.6787715 -1.8511288 3.0180573 0.8324417 4.1450253 -1.0233349 6.380709 -1.1234615 5.0740213 -3.0769114 -0.1829429 -4.681019 0.763208 0.17441791 2.7670503 3.3041613	Phe-Ser is a dipeptide that is the N-(L-phenylalanyl) derivative of L-serine. It has a role as a metabolite. It derives from a L-phenylalanine and a L-serine.
11337214	-2.3537056 7.727514 3.6276278 -1.2906902 -1.026982 -15.6908245 -0.17576054 -1.4115472 8.519382 2.3950076 -0.1595403 -4.387469 -8.288871 7.5469866 3.8733027 -1.3457048 3.941219 -5.517683 -20.291937 10.08287 -5.0587044 -10.796871 -8.193528 -4.225948 -7.843553 2.2373724 1.1858575 5.694809 1.331558 -4.513463 3.023843 -2.57227 1.5755856 7.6345344 14.290885 0.28018326 -4.161023 8.191101 0.4051136 -0.74516743 -8.843614 3.2127166 -2.0358424 -0.170268 -2.126543 -1.3053083 -0.7868446 5.1955233 -0.96100163 16.935507 5.4158144 -2.848877 7.005379 0.34381098 10.137157 1.021362 -2.0129414 7.613396 -3.3952174 -2.2489958 2.352238 -6.8166604 1.1281053 6.5848646 -3.8892765 -1.9834216 4.130693 3.4805818 -0.52262396 -5.368826 -0.5526539 4.530825 -6.183912 3.3372035 0.30212617 -4.4507346 -12.0590105 10.145029 -1.1799408 3.071189 -7.343819 -5.4904633 -3.100495 2.1112783 4.7873507 -2.4515104 7.498286 1.8333964 7.852086 -2.8177652 -0.89350194 -1.4814913 -0.36015856 1.4020903 -0.13368808 -2.2262626 5.4336376 3.272185 0.4820674 -2.8071833 7.491421 -1.1410145 -10.367935 -1.3872089 7.3688836 3.8635414 -0.70281976 2.1584482 0.9363552 2.9371479 -5.2004104 3.271685 2.6834536 -2.270438 12.130992 -7.158116 -4.7190733 3.975893 8.36476 4.918669 6.9233727 3.45453 -10.277812 -2.426455 4.300774 -15.21294 11.658454 6.672271 -10.486962 5.8454604 0.09573892 2.9313316 -9.375384 11.97359 17.129314 3.0734553 4.1741385 -1.5521004 12.266011 10.178848 -7.3809 -0.1875669 2.8207903 3.117052 17.111498 -6.98132 -5.822939 12.179262 -9.5787945 1.9853306 6.723197 3.4719894 -8.262701 3.290108 -0.44253945 5.640938 14.319402 8.43657 14.499159 -4.1080837 -13.503956 0.6320928 -5.85789 -0.8266279 5.0990505 -1.8931565 22.1899 4.8235726 -7.36469 0.92525613 6.2508707 8.708842 6.0782666 -2.5052717 -3.0272956 1.4261491 10.749777 10.596581 -3.039237 -1.5330372 -8.492613 0.8273944 -8.111171 0.47189212 2.031892 -3.293196 3.1790826 -5.0769777 3.6432502 0.3549776 4.6227417 4.7089887 1.553184 5.1634803 1.1778657 6.0151453 2.6016731 0.56018996 1.9765348 1.5264815 1.7623605 0.14214191 5.2525053 10.833826 5.2592216 -1.0358342 -2.4001954 0.01563108 -0.2559753 6.3672123 2.587891 -1.7478921 -6.5497303 -3.2457254 -4.416181 6.0141177 -1.690423 1.6576365 4.5119967 -5.098668 -1.2374346 -2.0922675 0.6779585 8.552615 -4.397458 -7.9118886 -7.0838203 2.8936129 3.029689 3.383487 0.98782396 2.6232822 2.361926 0.9751006 -0.31406227 0.0031976122 8.728274 0.41331515 -11.212885 -5.592902 -3.219452 -2.0955865 -0.94060016 -1.5333059 8.2867155 2.1617236 0.32998863 -5.2861047 -1.9205439 -1.6065066 3.3623269 2.772259 -4.455647 4.574481 6.039741 6.0289526 0.28564662 -11.634528 -5.0326257 3.594626 -6.241214 -4.4583263 2.5125585 0.18124232 2.166592 -3.4033928 5.594524 2.9469638 7.0297523 -1.8656094 1.2012488 0.05575317 -1.0965104 -0.25926474 12.762289 12.09888 -0.5972378 -5.3881817 5.3228273 4.6351266 0.1868811 -1.6908432 0.78592473 1.1473606 8.709265 -6.4917517 -5.607299 -2.4794226 9.721682 2.3165488 2.8200939 -4.7296224 14.824 -3.1048706 2.7027016 -11.782119 -2.8160853 -3.8161957 6.391483 4.2098613	Beta-D-Galf-(1->3)-alpha-D-Manp-OMe is the methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->3)-alpha-D-mannose. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-mannose.
17412	1.2615678 4.193231 -0.73076844 -2.562533 0.7382514 -4.609045 -3.5138295 2.6805456 -0.6170586 1.6429766 5.5063987 -4.637043 1.2234352 4.57001 2.2948756 -0.9306206 0.51353854 -0.27943957 -5.0921 2.508754 -2.8399665 -3.92334 0.013327047 -3.0490491 -0.7858188 -0.1788016 -0.38914585 3.252594 -1.465493 -2.4327805 -1.3300562 -1.3164657 1.667104 2.0586512 -0.16915962 3.6049275 0.23654878 2.7705035 0.0025194883 0.7900607 -1.3931043 -0.2599532 1.1464872 -2.336186 -0.119431496 0.7463744 4.792146 -1.9917796 -0.8228152 1.844048 4.0651717 -0.8849144 1.1356068 2.7863383 -0.21903168 -0.6381967 -0.9751707 -2.33685 -2.9223766 0.5780376 -0.17412621 -0.049443707 -0.08900362 -1.1721175 -0.0960412 0.91578853 1.0785428 2.0576956 -0.8281447 0.96112716 1.4582982 -1.014116 0.508268 0.55495876 -1.3818129 -2.9239225 -1.8822892 2.8030334 6.066389 1.3351885 0.68435276 -3.6503725 -0.61065525 -0.2017974 0.41938597 -2.0116677 -0.16233635 -0.14604005 2.9357188 -0.27308354 -0.75878304 -1.6445385 -0.4568163 0.6361111 -0.47352332 1.5229275 2.058277 -0.61141837 -2.995029 0.5164383 -1.320032 -2.1163702 -2.8874676 -0.84390056 0.24683002 -0.021342635 -0.029514574 -3.7969832 3.0314608 -0.46526307 -4.238819 -1.0196 -0.6624321 -0.49190593 2.6576848 -2.014749 -0.45669216 -0.83916163 0.41150734 3.1421745 2.4412813 0.0616843 -3.2337093 -4.3971376 4.430795 -2.950864 2.491536 2.8855572 -0.8237711 1.0211259 -0.08160302 -1.6520778 -4.0706367 0.2661253 2.052511 2.6816487 0.90152967 -3.6112924 3.311485 2.8043385 0.66622496 -0.8814524 -1.8580338 2.4499547 6.023543 -2.9381819 -0.34139958 3.5968456 -2.2108727 0.29115507 3.443809 -2.0169466 -5.7183943 -0.8033476 -0.27250132 0.94235945 2.5306385 0.6951592 -1.0917515 -2.0386105 -1.5524822 -0.15957488 -3.0094006 -0.5792908 2.6587853 -1.72694 4.50927 3.260797 -3.054852 -3.4528954 1.2216666 1.1834089 3.8014908 -2.4982262 2.6933448 -1.5092117 5.2091947 2.187193 -2.3013122 1.6844952 2.611147 -0.037970558 -3.9907467 -1.312574 0.7018551 0.7989458 -4.093713 2.0499964 -0.5878881 0.69870204 3.3487232 1.300836 -1.0833654 -1.4902543 -5.7185006 -0.9990059 1.1787564 -1.5942919 -1.1904352 -1.069385 -1.4826276 -4.523174 2.1398995 1.7993671 -0.21122901 -0.66603124 0.43681577 -1.6217529 3.2907503 3.0576143 -1.7480569 3.8585582 -0.30757305 2.0961723 1.4537851 -1.2082402 -0.7207248 1.4018416 -0.7715208 -1.8513944 0.9076507 -3.286318 -3.6320453 -1.8733052 -2.3926134 -1.2875919 6.5655026 -3.0595691 0.82895756 -3.9044838 1.6175681 6.0988307 1.256303 -0.6903246 -0.7149099 0.2772416 -2.961072 1.6371645 1.7074894 -0.14253469 1.6579686 -3.1151505 -2.3328364 0.7040076 0.56837004 -1.530712 3.1363122 0.5506668 -2.8923523 2.2863696 -0.48329332 4.8828487 3.2410605 -1.3146516 -3.64316 -1.8568003 2.3064103 -2.8433852 0.53776956 -4.786488 1.0843798 -1.6697688 -1.3749645 2.4669158 -4.0778 -0.70068574 -0.3714509 1.0028467 0.7673116 2.8384473 1.6726354 0.20212732 2.1097598 5.2377605 5.665784 -3.0781355 3.9613888 1.959179 1.6002365 -0.58368176 -4.408248 -3.4597323 -2.9696765 2.872246 2.8993618 -2.127725 1.6332234 0.011577107 2.3064227 0.20672464 2.9299247 1.5452217 2.7330205 -2.9287577 2.3471293 -1.7970886 0.40203917 -0.7334831 1.0793849 1.3192197	4-nitro-m-cresol is a C-nitro compound in which the nitro group is attached at C-4 of m-cresol. It derives from a m-cresol.
53477498	5.036434 10.345771 1.3080134 -5.9486904 -3.6079538 -8.33455 -7.027636 0.39001447 -12.258845 9.497166 15.993318 -7.3371754 6.2108293 5.443266 4.190286 -4.3848186 7.652909 6.6602216 -15.14838 5.6261835 -1.4132721 -2.36378 -0.20965414 -9.22259 -7.4991164 6.068213 4.512574 15.309601 -6.0134354 -6.9858723 -1.6960256 -5.978059 -5.1732564 5.3295875 16.479752 9.305368 0.70171297 8.005957 0.6541875 5.9852114 2.7759078 -8.800146 -1.8772889 -0.96909904 -9.057216 3.7500916 0.008054599 1.1980869 -3.9619174 3.1449296 9.063138 7.1326804 7.232002 6.6396437 1.9652485 -4.875331 -3.641707 2.2967877 1.4737644 -5.989912 1.2436926 -9.921867 -2.1033814 12.319018 2.2315364 -0.12337574 3.5611684 0.9963284 6.5160437 -13.56905 7.622032 -1.2162354 -5.656286 1.0109203 -0.5506651 3.6665933 -6.543061 10.268929 4.577131 4.2708592 -3.5612025 0.9020209 2.962323 13.331473 2.720679 -1.5988473 -4.399688 -1.6117278 11.027068 -8.78075 3.4697592 2.5644484 9.779703 -3.04456 -3.3137217 0.36588407 -1.6730161 0.9190643 -0.010606408 2.8352625 4.640542 -0.18497577 -6.8481236 -2.221503 -7.42035 7.0621247 -2.9639213 1.1254838 5.452164 8.215184 -6.546935 -0.74867976 -13.75552 -7.002654 -2.0631757 3.3564446 -10.205907 9.071711 6.603261 10.483871 15.5923195 -0.5037686 5.9240556 2.0670302 11.859711 -22.01194 11.208397 14.975983 -7.694868 11.769328 10.2282095 -7.860128 -4.983649 2.0484426 9.327869 -6.652141 3.0493844 0.34924364 13.128314 5.6697545 -2.8372028 0.24778321 5.543532 5.94085 9.830713 -16.473948 -4.7205973 9.70618 -7.84289 -2.3477855 -2.1845996 -3.2018967 -12.066652 2.9134657 -0.8791489 1.1180781 -2.0378897 10.286506 15.961237 -3.4547772 -12.269583 8.658663 0.4106754 -5.3329773 10.205458 1.2172883 2.8721206 11.867806 -3.3106132 5.386769 -1.1743085 9.42324 -1.243641 4.839038 -1.1928407 4.19774 14.781203 3.5488698 -6.171169 -3.7334971 1.7379794 3.0427809 -7.595002 -1.3081723 8.089093 3.1193597 -6.776508 -2.9087029 4.7580433 7.298237 3.7975225 11.977194 3.3282952 -4.1055284 4.523763 8.757518 9.871921 3.4635293 7.8523264 2.625233 1.8901579 3.2735746 2.313554 -1.3301477 5.545327 -4.942146 1.1426407 -8.161497 4.9733095 -4.4371347 -2.8600528 4.4071584 8.457957 -10.657178 5.9431944 -4.679895 2.7628105 -9.249349 6.550594 -4.69031 -3.7608016 11.521388 -6.154207 4.531928 -16.726055 5.620343 -10.42863 -0.6083856 -4.7486014 6.4684176 7.765986 2.2731736 0.8326185 -6.367181 4.31516 -1.1615604 9.885937 -5.181832 -10.672134 -10.79301 -3.9401128 -1.5611837 1.230958 -3.9911382 -1.1729283 6.190539 -4.3323326 -0.13162033 -4.9550796 12.9645 10.667219 3.5463588 -1.595475 2.271519 5.3496814 -6.84052 11.965828 -0.3971793 -11.144382 -6.1490064 6.3356466 -6.4913816 -5.016079 -4.367331 1.908653 3.4749591 11.574579 -3.5205958 9.629134 -3.329403 -6.6487236 -1.615778 0.008307874 2.9327652 -1.9929563 14.69225 -0.15928704 4.213939 8.029097 -6.174457 -9.117106 9.518104 -4.3665032 3.7084382 8.3901005 9.031934 0.7808267 -4.8706384 9.172407 8.241655 4.9859 1.6235939 5.3630056 -1.9489923 3.408414 0.33825928 1.0438827 2.4710162 2.5517812 1.4330149	14(S)-HPDHE is a hydroperoxy fatty acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at the 14(S)-position. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 14(S)-HPDHE(1-).
517422	5.3458714 3.1608114 0.8939371 -1.14482 -2.5123355 0.18597232 -1.9246846 -0.48027122 0.40423504 3.5454843 3.7896488 -0.36617184 -1.1540297 3.846329 -0.20464031 2.497241 4.96898 0.01951322 -3.1407454 4.663054 -1.8996735 -2.4305956 -5.2575026 0.47070456 -3.0216594 1.5901965 0.266764 4.310192 1.2682047 -2.0362363 1.7352444 -1.2424479 -0.7872684 3.6957645 5.5941095 -2.9776404 -0.51155096 3.8364959 -1.2931993 -2.6148067 -4.183176 1.7105976 4.558957 0.5029792 -0.33663076 0.5825632 0.79524046 -0.44922408 -2.8712356 2.0390413 3.1033113 -5.2869506 2.1253164 -0.75495136 1.5662954 2.1649394 -1.5358477 3.6960263 -3.1118333 0.35352406 4.1254807 -0.46421185 -1.8249292 8.391693 -1.7961602 -2.9358754 -0.3342297 1.216427 0.7002339 -2.7233822 -3.514351 0.91339964 -2.210125 -0.6910254 2.1354303 -0.40517944 -1.7822759 4.037771 2.6264627 2.53958 -2.410856 -1.265577 0.4631098 4.2402854 0.10518339 -4.091729 2.616572 -3.7358336 4.485916 -1.1784798 3.0845685 0.5799149 -2.8506398 0.01636821 -3.427201 3.505924 -0.92886186 -1.272096 -1.9532987 -4.0979652 1.7207459 -3.0992932 -3.5311968 -0.80760956 5.2402964 2.5047097 -2.5814137 -3.3172553 -3.1426582 5.2999215 -2.6041465 0.7581884 4.966304 1.018043 6.1039567 -2.8835347 0.35160333 -0.4439073 4.0306935 0.80937445 1.1846477 1.4228103 -3.591459 -0.321817 4.6885533 -5.128485 3.2250345 1.669959 -1.1738169 2.8448207 0.56615424 0.8160967 -6.8252716 2.7755814 3.9670186 0.24381313 4.0297747 -0.39165735 1.7465774 2.7378826 -0.666022 0.5639434 1.6995229 1.1522622 0.8337888 1.1866871 -3.4500105 4.6227255 -0.98873067 1.8580741 -1.0463299 3.1619668 -3.3666203 -1.7512339 0.9823751 -0.49849588 4.417914 2.3809736 1.0597067 -0.79703534 -4.2415953 -2.4214568 -3.3927042 1.199616 -3.9024282 -2.3163855 5.1049466 3.0106707 -5.4692492 -1.6944683 -0.9646212 0.36076865 0.94762146 -1.3429458 -0.44463277 0.368621 1.4679852 3.6875753 1.0768538 2.1027324 -1.5073286 1.1375569 -1.2881885 1.5679178 1.3058956 -1.4804243 -1.1445603 -1.1357715 1.8522261 0.49175918 2.980014 3.5834093 -0.18955371 -1.8634576 0.14692268 3.0975044 1.5138047 -0.21500343 1.6934297 3.5185456 3.0044584 2.7972074 1.8734179 2.2914677 4.0953627 1.4949231 1.4304631 -0.6562331 0.42853954 3.9551008 1.6910745 -0.42567882 -2.610306 -1.3621358 1.7249671 1.573913 1.3224411 -1.6605043 -1.5004225 0.5062426 2.1539648 -4.0474563 0.3132784 -0.47392285 -2.6044378 -3.9068794 -3.0886822 -0.5105657 0.7117717 2.8869817 0.99442947 -0.12315041 2.4113028 1.3364747 1.1448126 2.3564816 0.6434369 1.7577969 -1.30464 -2.9957075 -0.011943728 -2.6971743 -2.3241255 1.2569339 -3.1380224 -2.5144758 -0.79030424 2.248819 -2.3992112 -2.71652 1.3792619 0.028205618 1.6712039 1.8926207 1.9865953 3.267751 1.4832485 -4.690242 0.019037046 -0.6018759 -2.7008033 1.4816675 -2.374751 -1.1929686 -3.188967 -2.9792562 0.26387855 -2.0643766 3.71003 0.9912149 -0.26863322 0.60424286 -1.0455658 0.91012037 4.2849717 -2.035364 0.49141985 -1.6079543 -2.7652633 -2.729153 -1.9078641 -3.962729 -2.3284743 1.5035344 0.17463237 -5.252908 -4.458547 -0.82524157 2.541395 0.51304805 -0.24251017 -4.637811 6.304218 -0.20893097 -0.7272882 -4.795824 0.25693822 -2.3580475 0.91129863 2.7743387	Amantadine hydrochloride is a hydrochloride obtained by combining amantadine and hydrochloric acid in equimolar amounts. It has a role as a dopamine agonist, a NMDA receptor antagonist and an antiviral agent. It contains an adamantan-1-aminium.
50909812	2.7923388 7.4828773 -0.8850914 -5.0045056 0.4542527 -5.2720866 -13.18093 2.2320976 -10.110808 3.5411954 10.072433 -5.1207337 3.6426702 9.9369545 4.205354 -0.12213066 6.9089837 3.0317085 -7.817526 5.252135 -7.7415767 1.2705803 -1.80382 -12.348292 -0.43408865 -3.7511146 -1.8619179 13.687714 -5.2748275 -4.3353577 -1.0707322 -1.662172 4.2543116 5.1690865 0.42047554 4.6347313 7.5475316 2.357632 -1.6762428 -1.9927466 -5.166644 0.16633089 8.350421 -5.2586603 -2.3022544 -5.2025194 12.9114065 -7.7599573 -2.2757897 3.0137906 10.308055 0.41683108 5.768116 0.138142 -4.183551 1.9721993 -3.087743 -5.2739105 -5.854615 1.9574419 -0.4858684 -1.1489738 -1.7373093 8.32698 0.86064446 3.3919864 -3.0949843 -3.4846673 -0.9006438 3.5876286 -2.8445709 5.9749403 -1.9092999 2.5241 -0.16612902 -0.4701184 -4.1787343 10.00128 9.345192 8.563291 3.1147313 -1.6368082 3.155971 2.394822 -3.6405947 -7.025212 4.1625667 -4.599657 15.098335 -1.8199328 0.6275324 -11.750322 -0.556244 3.7717335 0.64575 5.5351734 -2.750393 1.5495209 -9.443163 1.5700712 -2.3149323 -3.868391 -6.1720886 -4.5670757 3.8912902 4.6455927 -3.4445784 -4.544646 2.2789493 6.277417 -5.569657 -9.472827 -6.966033 -3.474047 7.4640265 -5.0742164 3.457037 1.5304961 1.7887614 6.829773 -0.73779297 -1.7542062 -5.7493386 -1.7597593 9.719064 -11.365066 6.3883123 7.9002786 4.238674 3.8581016 5.9570174 -0.84297234 -11.382067 2.0158682 4.7106047 4.2517653 -3.1571403 -3.6502306 0.09388484 2.9843857 -6.269068 1.6553855 4.3396616 3.8803165 12.474132 -10.469045 -2.48908 4.1678047 -8.481506 4.5725527 8.133125 -8.909311 -13.66805 2.973616 -1.1089658 -0.7674095 0.40884933 0.1184202 1.5123693 -8.23054 2.6619003 -0.26106688 -7.7247653 -4.7492127 2.6133924 -2.0128267 14.123433 6.55261 -2.2955885 -4.4965444 -1.54621 -0.07006994 6.4513826 -0.80289805 4.6601195 -5.945055 5.0849524 -0.6550161 -12.016737 0.0860526 10.225583 1.094505 -6.4070716 -2.7221558 6.5466743 1.3694371 -9.451778 4.553052 -3.1021695 1.5470577 11.655904 -0.96931374 -0.22099435 -5.40082 -5.4063616 -2.5073526 4.3916516 -2.709631 0.49199244 0.44441277 4.117385 -12.586913 4.512556 2.468606 1.9873714 3.8957572 -0.86056376 -2.4370713 6.9013405 5.538961 -2.2715948 8.78556 2.6236157 2.7653415 7.0608892 2.1433074 -4.787857 2.2065058 -1.0813894 -2.0332866 10.161502 -13.899177 -7.893188 -6.991323 -10.820301 -1.2063849 7.9155335 -4.764537 3.7514114 -1.4836257 4.015018 12.551684 6.1181035 -1.88368 -0.09315166 1.4602215 -3.8277826 3.3245773 0.6423793 -1.0541227 1.7287365 -7.05536 -1.9430914 0.38041762 -6.3233323 -2.7692895 5.266752 2.0903668 -10.608476 3.764117 2.4788082 12.32498 10.403205 -2.3299975 -6.881447 -0.1673423 4.9765162 -6.7259727 2.049314 -7.6770673 -4.6561127 2.4927475 -9.587229 1.1984106 -10.1649685 -4.156193 -3.411828 -0.27037415 5.8799596 7.8623066 3.5015776 -6.172845 -1.564015 12.2490425 16.899548 -11.189914 0.8926945 9.030361 -3.9808867 -2.3987465 -14.451517 -12.538501 -12.899694 9.7593 5.193064 -2.9818578 4.90248 -2.847312 7.202542 0.6373005 4.646219 5.3019166 12.706531 -5.6356835 3.0011191 -7.3861127 1.6137389 1.7955225 -0.74839354 3.0450997	Buclizine(2+) is an ammonium ion that results from the protonation of both of the nitrogens of buclizine. It is a conjugate acid of a buclizine.
9834513	-2.2505882 3.3532505 -2.085879 -0.94759524 2.7981822 -2.118666 -8.486818 0.55813265 -2.3078907 3.623401 4.311557 -2.1486704 0.38143402 3.3291898 -1.7749568 -0.393666 4.8891177 -0.2440286 -8.965562 4.2083583 -5.8864117 0.338864 1.5824978 -5.911836 -3.0102553 -0.09389049 1.6772615 3.5880344 -0.02081421 -3.2652736 -1.2603421 0.9141763 2.9668777 5.389825 -0.32550585 1.9015421 7.536903 2.4905212 -0.09383617 -0.028889745 -3.5630124 -0.974166 -0.27108714 -1.411566 -5.9997745 -2.5285096 4.6571 -3.0968115 -0.7335866 -0.63815624 5.139621 4.209904 4.5572953 0.96570975 -2.2014136 1.2367557 1.3029447 -4.0200734 -3.1163192 -2.7586777 1.6771903 -0.858974 1.9908147 1.4452333 -0.36309373 1.4047172 2.4925485 0.11625849 1.3379989 2.7348392 -1.8201573 4.4541125 -2.239638 0.6290575 -5.094672 0.35726675 -1.7233075 -0.11772952 6.849865 2.6159663 3.7831771 -1.5883672 -0.38013288 2.4822605 1.0073185 -3.405754 1.6922356 0.7450401 6.5306873 1.118453 -5.970202 -6.955318 0.35830504 1.4249158 0.15816581 0.05501605 3.192846 -1.055763 -3.79636 2.6527495 2.4662867 0.59380114 0.49310285 -1.9085982 -1.7553849 3.147518 0.32851338 1.723096 -0.24441083 4.317579 -3.6624727 -2.2319918 -1.0290647 -3.0058424 0.24020375 -2.6765745 -1.966924 3.3218174 0.59005547 2.711156 4.2582917 -5.8748975 -4.202953 -1.9366412 2.0827947 -4.3095026 7.7355127 5.2192955 1.8093904 4.010479 4.570905 -2.8181381 -7.671838 4.6640444 5.427338 2.692472 -1.0712491 -5.095868 2.4762483 2.9557185 0.232974 1.4328096 4.5975614 5.4800487 6.282883 -10.039284 -3.7306678 4.49801 -7.0107784 1.6387047 2.7906961 -4.747734 -2.6698706 3.9071956 -1.0012869 -1.9806634 2.9720814 3.3123417 0.41535553 -2.5656016 0.21488692 -0.88787794 -2.5232043 0.073776275 -0.3552651 -4.952204 8.620433 0.71966714 -2.3106647 -3.436852 -3.85748 -1.5278791 8.107039 -1.8718892 6.217748 -5.8791103 6.3297634 -0.10592542 -4.0362144 -0.38112074 7.455573 0.14718863 -0.3297413 -1.860695 6.6872797 0.7928146 -6.4151893 1.5109476 2.0784197 2.459562 11.262982 1.8869249 -1.4157823 -5.350973 -2.0965536 -1.7837906 1.1850511 -0.6587655 0.15789786 1.3901534 2.108327 -2.6632118 1.0543268 1.7025317 -2.1480947 1.9720709 -1.7402709 -1.085467 5.767542 2.7121596 -1.5750781 5.379861 2.2243173 3.5586362 6.278606 3.7196033 -4.431944 4.2765555 -3.38486 -0.52394557 4.2006426 -4.269773 -5.9028344 -4.572893 -4.5853004 0.9380265 1.7144135 -0.97645247 1.9615372 -0.32548833 0.41882616 9.763839 -0.598791 -1.9217762 -0.29986584 4.760136 -2.0164213 2.7474964 1.8676989 -0.07549704 2.6908026 -2.2362382 -1.9323945 3.739302 0.9594985 -1.0082954 6.1302514 2.238665 -6.1061907 1.9195856 3.2580872 5.6696153 7.7686844 -0.41959333 -7.138625 1.2958566 3.9706497 -6.983717 1.6576961 -3.5425935 -1.5995206 0.18851006 -3.1608903 -0.40954608 -2.8808312 -3.6108763 1.6502035 1.4639522 3.2314901 0.6478545 2.8533173 -0.4446825 4.7933507 7.20101 11.43688 -5.2036476 1.8092461 3.3296137 -1.97364 -1.3302174 -6.664847 -3.159667 -7.3176622 3.809731 4.1681046 -0.93006 -0.7184016 -5.5397243 -0.18042117 0.671597 6.6656137 3.2501552 5.013436 -2.2451036 2.2392192 -6.43044 0.70987964 6.7169404 3.641877 3.4854524	Flonicamid is a pyridinecarboxamide that is nicotinamide substituted by a trifluoromethyl group at position 4 and a cyanomethyl group at the carbamoyl nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a pyridinecarboxamide, a nitrile and an organofluorine compound. It derives from a nicotinamide.
46173725	1.5224063 10.855098 -2.6642163 -19.295547 -8.481287 -15.100259 -6.662842 10.51475 -2.877268 19.171076 14.458499 -13.946809 10.63532 11.219882 10.474246 -16.340868 12.852762 -0.62832314 -37.4817 -8.174369 -0.822253 -17.558802 -14.11289 -22.882862 -13.4859 -1.4452909 7.1631413 38.337757 -10.764753 -16.605413 -2.993652 -0.58973384 7.3329077 8.72269 29.438646 10.260321 -2.4676669 15.19782 1.5878654 -0.62345773 7.2996426 -6.529522 -1.6251814 -16.419237 -20.661816 8.655136 0.04789363 6.9646497 -3.2378612 19.140896 19.528973 -9.600844 22.638687 19.839119 18.621544 -7.6679068 -8.662465 -3.0696957 -4.7969594 -16.535221 12.852282 -17.714508 3.2940912 27.505703 -11.831552 8.266864 7.4216337 -6.5704427 18.207355 -4.065399 11.7390375 11.94444 -29.212017 7.9427614 -6.6009245 0.42216823 -21.169933 11.357696 8.399111 -10.07581 -16.972845 -2.6744242 -8.525014 10.394132 5.4099765 -0.005639136 8.389424 -4.0200157 18.241013 -7.6096697 -3.1618276 7.677712 21.865034 3.5637393 -1.1110042 -3.0308363 17.595955 1.4698024 9.660431 -4.6537533 11.69109 -0.4881238 -22.143545 -10.135966 -7.4366407 12.146327 -1.3848536 -2.857855 14.5228195 12.611203 -11.897902 8.108392 -22.879938 -4.8412476 -0.65410954 -12.995247 -12.777375 9.396684 17.241987 29.811306 24.989687 4.7260375 12.671438 8.383976 6.022639 -41.990868 26.169865 23.89042 -9.554462 23.692108 13.611298 -3.3093321 -25.130524 19.567556 30.175098 -3.949292 1.3625913 6.6804905 46.795788 26.124752 -19.287363 0.8122775 -1.2910292 17.275478 23.149143 -54.110264 -9.783958 15.389434 -37.491497 6.346767 -7.4409094 0.39669365 -38.65623 15.999826 8.351414 -1.1236533 21.545282 32.181767 44.177673 -16.68681 -39.566715 9.669394 -10.575083 -20.867208 9.517365 -3.4333966 16.399645 25.817394 -19.810587 6.037992 13.405664 27.951492 0.52761984 7.2990756 -14.775503 -7.215215 32.307354 23.945877 -13.381088 -13.310859 -4.0144463 1.5916694 -21.060549 -2.1026373 21.232784 5.561269 -8.045159 -2.5922854 1.7778012 4.3879237 4.312584 31.955297 10.852085 -6.8783 2.7948604 7.9333415 16.65492 2.152014 4.8366623 11.318816 -2.8521903 0.77528954 14.198761 17.277569 0.25849915 -5.689798 4.7212768 -8.782837 7.048465 6.038757 -13.159782 8.212633 -2.5418 -22.33537 7.463061 -2.6873507 5.569582 -1.3802489 22.135864 -7.6822166 -2.5967908 19.641375 -16.231903 14.443772 -30.195618 9.319432 -13.192271 6.8626723 1.3796088 7.628352 3.4656196 6.7999134 -9.576621 -12.68005 6.513588 3.7487597 15.068774 -12.989702 -15.975402 -20.9008 -5.5292306 8.042258 -0.29810247 -9.601137 -0.48900747 9.633967 -0.56149924 -3.3862326 -8.768538 19.190746 8.789455 -0.8168836 -1.0072063 5.047917 7.779905 -2.6876097 12.047611 -21.153948 -10.561755 -4.898288 -7.6878014 -26.414515 -8.813578 0.32038152 3.3653169 13.921007 13.390948 8.947584 13.98553 -6.911633 -11.169051 -4.6081033 10.636881 5.931904 7.5969834 24.508463 -2.4508796 -2.0593996 12.867409 2.4891567 -22.03065 20.141333 -14.936384 -5.4269657 18.586975 -7.2868314 -5.222047 -7.0288243 28.870483 18.746656 20.084787 5.295806 19.31562 5.4829717 1.0410514 -19.028727 3.7742383 9.399959 9.809143 6.986558	Beta-D-mannosyl decaprenyl phosphate is a polyprenyl glycosyl phosphate that is 1-O-phosphono-beta-D-mannopyranose in which one of the hydroxy groups of the phosphate is substituted by a [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy group.
4680	-6.556668 3.2459383 -0.64431703 -1.8121902 0.77626336 -7.2797794 -9.718941 -1.1250257 -2.5885236 2.3771746 10.095159 -10.83551 1.85894 16.075583 8.186865 -0.9080278 3.524898 1.46081 -13.283782 7.957015 -3.0385334 -0.69400513 2.6782186 -7.0731993 -1.8550102 -0.32088402 -3.6259112 11.115957 -2.7409081 -2.1741567 3.5537643 -1.5281452 5.371642 4.9610085 0.11498091 4.843638 0.8178711 3.0742123 2.005125 -2.6391854 -0.567719 4.2145443 -2.0888574 -7.5432253 2.8250456 -9.245504 9.165995 -7.757532 3.0314515 4.7459764 6.7278333 -3.6836252 4.7347713 4.729556 -0.47897893 0.3925214 -4.1033473 -4.9436746 -6.1202154 -2.4394968 -5.580367 -1.6836113 -4.55205 5.789148 0.37613797 -4.3517995 -0.27586612 -0.6524541 0.48942828 4.3976326 0.7683879 -0.017423704 -1.0188453 2.6030989 -2.9008546 -0.7387463 -8.2715 11.718555 7.856523 9.643814 0.28972393 -4.8576035 0.79151404 -0.45699722 0.7919098 -0.50802284 -2.5789552 -5.6007214 12.0514765 -3.6589968 -4.604733 -6.250238 2.1786776 -0.9177184 4.6788106 2.4286573 2.0809803 0.7925621 -2.2559204 -0.757715 -2.1393757 -7.3170304 -6.5189137 -4.1515474 2.812761 3.8525019 2.4004858 -10.437916 3.198754 3.27538 -4.1873217 -3.2004528 -7.5366235 -2.6109283 8.767891 -3.1293714 3.7142723 1.1312779 2.1101863 4.241271 5.4997663 -0.5506314 -5.2301984 0.2682471 9.930441 -10.768782 8.190683 5.7185802 -4.01414 2.579241 4.652566 1.1174189 -9.369676 1.8352095 10.051843 5.3987565 -1.7998823 -3.5134976 3.2408369 8.033146 -5.6155033 -1.024751 -3.0148873 3.3630574 9.812618 -9.307494 -1.970574 0.15117192 -7.1254826 4.3237524 9.842731 -3.4229307 -15.326284 3.3039503 -2.9131455 4.3477507 6.0111628 -0.13989833 3.6013155 -9.12229 -5.429469 -0.37669212 -4.22542 -2.5686975 11.109591 -4.8332415 9.797592 6.828604 -2.9436834 -3.1231062 2.4181793 0.028345972 6.3418145 -2.1878116 5.4478545 -3.667179 3.823578 2.4174404 -6.9791636 -0.7424317 6.9311333 -0.5266704 -4.8452673 -4.2256527 6.81804 -2.8603635 -7.3756294 4.186697 -0.4082728 1.8340929 4.7903767 -4.0999966 1.21159 -2.211312 -4.515369 -0.7966626 1.2250729 -4.2321897 0.7569869 -1.8745687 4.2150755 -6.368112 3.6315956 3.5939193 0.40099528 2.1250103 -2.7078414 -0.45846075 6.579456 4.925052 -3.4493322 6.8310943 2.1520085 0.16138445 5.2295294 2.643475 -1.6356707 7.0700054 -0.4604187 -1.8592525 5.702535 -11.996829 -7.3835735 -1.4265754 -7.8942704 -1.5718349 9.725968 -3.5182567 0.66824627 -5.23474 1.7195556 11.982701 0.376997 -5.605169 -1.5418532 2.559876 -2.23152 1.1099424 1.2505168 0.024315175 0.66392815 -5.3695817 -2.5143483 -1.3356208 0.7417052 -1.481672 4.839255 -0.5662741 -4.056425 1.511514 -0.43048537 4.984909 8.512528 -1.376269 -5.1269026 -0.6249448 1.2037331 -6.578262 0.8178855 -6.785098 -2.3852916 -5.5436087 -6.4473863 6.385334 -6.316192 0.3780371 -5.2517495 1.7618492 -0.72329617 6.1804614 2.0841644 -4.945391 2.5996182 8.787751 12.962494 -5.826689 5.327384 6.368393 3.7499785 -0.90261674 -10.326322 -8.411111 -9.43755 8.371926 7.895151 -4.027135 7.677723 -1.0103991 5.920063 -2.904745 1.7845998 2.9987297 8.709917 -4.6919155 3.9868734 -3.0887783 -1.1112074 -0.8068557 1.3760729 7.1610804	Papaverine is a benzylisoquinoline alkaloid that is isoquinoline substituted by methoxy groups at positions 6 and 7 and a 3,4-dimethoxybenzyl group at position 1. It has been isolated from Papaver somniferum. It has a role as a vasodilator agent and an antispasmodic drug. It is a benzylisoquinoline alkaloid, a member of isoquinolines and a dimethoxybenzene.
57339290	-1.86166 3.916964 3.2807903 -3.281383 -1.965727 -13.449986 1.2569191 1.159786 4.3789873 2.98174 1.7131892 -3.9623475 -4.118065 0.39681068 -0.0039541423 -2.9905658 1.0920148 -4.951983 -12.395007 6.4903755 -6.623877 -10.826833 -6.7458935 -5.6570764 -4.436248 1.496578 3.6014915 5.0098715 0.16592689 -6.008709 -0.21083204 -5.237024 1.4058282 5.8075566 8.753807 1.9256316 -2.694424 7.1856437 1.5466667 5.0784254 -6.19134 1.6510656 -0.45426485 0.64247704 -3.9206192 0.4949013 -0.09642252 3.5920992 -2.1303766 10.662935 7.4646344 -0.83576775 5.997798 3.079443 9.26484 -0.42240405 0.4940297 4.281707 -2.43278 -1.4686778 2.7038107 -4.031193 2.0583835 2.535918 -4.9096293 2.2530491 4.8450437 1.3660666 1.4519953 -4.0949135 2.2116714 4.5013776 -8.620883 0.57885677 -3.7648609 -3.6907399 -10.060258 3.923052 -1.0062417 2.5524776 -7.655646 -6.9184537 -4.721125 1.8510866 4.3866105 -3.746175 2.792159 4.66116 3.995971 0.09510262 -1.9862746 1.0210679 -0.8871763 4.3402767 -3.1971705 -0.32448888 5.004639 0.391562 -1.7648042 -2.1757605 6.5477114 -0.72343445 -8.037087 -3.1245618 0.9198304 0.14090477 -2.3681505 -0.7381103 0.53155935 4.2071257 -5.0246005 0.7281369 -1.1199532 0.06609739 8.132046 -4.7953625 0.069949806 2.9588785 5.6221633 4.7046866 6.598114 0.04500834 -6.4568415 -3.1284072 3.0742164 -10.327364 11.019816 7.9826202 -5.980754 4.0018625 2.6559603 2.6326663 -9.104692 9.43283 11.280381 2.072417 2.115218 -2.402021 13.938724 5.939906 -3.8700771 -0.7850293 1.093201 5.6935053 14.187568 -7.65858 -2.7630513 9.817101 -5.415371 1.1053231 3.745122 2.355351 -7.9693284 1.4396585 1.5403519 2.748199 11.539631 5.535924 11.435082 -2.3370967 -13.154463 1.2951119 -4.6874933 -3.9280384 2.9620416 -5.7099805 14.981724 5.5458593 -7.709063 1.9964554 3.3990257 6.7658997 5.123374 -0.012713999 -0.90471095 -1.2917733 10.455905 9.308408 -2.138465 -5.544168 -1.2329125 0.3074872 -6.6522746 1.7628487 1.413788 -1.662918 -1.6642274 -2.0881114 3.2476397 2.2407837 7.5470376 5.975447 2.253872 2.293102 -2.756779 3.7373044 3.0352612 2.1042445 1.4005343 -0.54424953 -4.052914 -1.0080488 3.8720825 9.218595 1.6438006 -1.085479 1.4112154 1.1065658 1.8031756 5.1258807 0.503857 -2.5931647 -3.7485578 -1.6152141 -0.42133194 3.4092941 -4.5595765 -2.002174 3.828566 -1.029578 -0.5508419 2.1650498 -3.4993486 6.3486814 -5.799959 -4.0718126 -4.347219 3.056249 -1.5431368 3.8531842 -0.3786922 2.5277452 -1.9190319 -0.56852764 1.0305386 0.33626693 6.667771 -1.350652 -7.2374 -2.3802302 1.415287 0.18837142 -1.2504035 -3.4127705 5.8354254 -0.57060903 0.21762194 -1.4467658 -3.5970635 -1.0188067 5.1117263 3.307706 -3.3560066 3.7976873 1.2602276 3.639861 2.928332 -7.977072 -1.5600902 0.9284446 -0.9917575 -5.387832 2.3549147 -1.4087867 1.0449542 -0.04324144 3.1860387 3.158975 7.0409555 -3.3812168 -0.59133726 1.0744061 4.3896503 4.329262 9.305682 6.8158064 0.293494 -4.270829 1.2387997 2.461148 -2.415964 -0.7789879 0.33301938 -0.4999354 6.9136205 -4.175745 -1.4934994 -1.8639691 6.1606383 0.52604145 8.971631 -2.8647127 10.098363 -4.201149 1.0856568 -10.668836 -2.8881104 -1.379024 7.363225 3.137856	(S)-malyl N-acetyl-alpha-D-glucosaminide(2-) is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups of (S)-malyl N-acetyl-alpha-D-glucosaminide; major species at pH 7.3. It is a conjugate base of a (S)-malyl N-acetyl-alpha-D-glucosaminide.
111306	1.8931639 1.9717096 -1.2824701 -0.58373034 -1.4521521 -1.414922 -1.5245314 -0.022457747 -1.5041611 1.0888166 0.4659973 -1.7726393 -0.70908463 -0.64221907 -1.8626422 0.4037227 2.2834892 0.10271416 -1.1266377 2.1708243 -2.2087147 -0.20563057 -1.7215416 -1.7995726 -1.5406175 0.8946091 0.26189113 2.157877 -0.6827364 -0.003156487 0.5624043 1.0884513 1.173768 2.597824 2.6166058 -1.069721 -1.2247713 -0.32867524 0.67328894 0.9394377 -1.8129947 1.3965567 0.601446 0.4202184 -0.6336949 -0.21567158 -0.3064072 -0.10798463 -1.1080183 1.056668 0.7352627 -0.5754748 -0.23603787 0.10792849 0.3810777 1.6641128 0.7118588 0.6914179 -2.1032991 -0.3311534 0.77881324 -0.39757207 0.6432189 1.8335061 -1.584477 0.9700019 0.25591475 2.4295235 0.21553275 -0.8862889 0.0724471 3.0650215 -2.5096076 -2.146599 0.6536207 -2.3505752 -1.3505005 2.1780133 2.0174797 2.4668312 -2.2212336 -2.391262 -1.5201291 3.2755005 2.7798207 -2.2781827 0.492723 -0.32244346 3.6247082 -1.5695219 -0.09168878 -0.11798497 -2.0074017 2.4738023 -2.2664354 1.760151 -1.4513751 -1.5932668 -1.032321 -0.21152866 1.7567512 -2.7513914 -2.6872213 -0.7594046 2.8616507 -0.5621895 -1.3499136 -1.6308471 -1.9493741 2.7002 -0.8225523 -0.11533895 0.2480418 1.0970083 3.3376982 -3.1927967 1.244578 0.63597137 1.8882474 1.9362577 -0.5658771 0.13030434 -2.5090752 -1.3666685 1.9524412 -2.9657822 4.5818334 1.5658938 0.23919071 2.3195252 2.339712 0.3019647 -3.932886 3.563148 3.7848072 0.18756723 1.8205948 0.776433 2.818386 2.4512236 -0.1959324 -1.8647636 1.0344937 2.9215133 1.3060048 -0.8841456 -1.7066678 3.939255 -1.4648912 0.8557303 -0.95058256 1.2660947 -1.0159845 -0.9720881 0.08812763 -1.0388412 3.0268924 0.47381982 1.9580227 -2.2557402 -3.099409 -0.5304778 -3.130508 -1.2119474 -1.2405081 -2.8805315 4.115096 1.4828583 -0.8627331 -1.2835176 -2.521196 0.3781457 1.8559208 -0.51341873 0.48675886 -0.62225866 -0.705174 3.11103 -0.99432427 -0.20391436 0.6219198 0.1631186 -1.9455421 0.44686496 2.431748 -1.3966202 0.3261738 -0.7684236 0.656924 0.9045465 3.9321241 2.1446066 2.4091516 -1.3451765 -2.5172656 1.1191379 1.6230317 0.082728125 0.26127917 0.3085975 0.52490073 -1.232259 1.3843986 2.4177551 0.45226842 1.3646412 1.2071953 1.7099569 -0.6255706 3.2280457 1.2776899 0.07826121 -0.097595744 -0.19317336 3.2310445 1.1968377 -0.12193662 -2.8839304 -1.2271205 0.98535943 2.4886937 -1.4426569 -1.5243965 -0.7993322 -1.2236484 -1.3924944 -0.89773345 -1.5962294 -2.3164828 1.3023411 -2.3335207 -0.64445245 -0.533255 -0.014117144 0.60955745 2.3751688 1.4157411 0.6066907 0.7363043 -0.82526404 0.49431443 -1.6509356 -2.1626558 0.86943746 -2.121548 -1.6306984 1.4192885 1.6224515 -0.6035006 0.1800608 2.6100054 0.32325718 -0.42282474 1.6182734 -0.7144426 3.3127036 2.4867496 -3.9668674 1.0469807 -1.0195113 -3.0897176 -0.46460798 -1.6044513 0.1763294 -2.2998369 -1.0238719 -0.27434775 0.6323574 3.0228024 0.8371586 -1.5261043 0.51382893 0.04040274 1.1507529 1.4483699 -1.9068787 -1.1762589 -1.7442082 -1.9492457 -1.3925135 -2.5898423 -2.132445 -0.8957296 -0.77899003 0.21483958 -3.2523782 -1.1550138 -0.6466432 1.5050521 -0.83444345 1.5306691 -2.4796548 2.5280094 0.027292013 -0.37587324 -3.056718 1.0626857 -1.4007882 0.3483104 2.0035863	L-prolinamide is the carboxamide derivative of L-proline. It is an amino acid amide, a pyrrolidinecarboxamide and a L-proline derivative. It is a conjugate base of a (2S)-2-carbamoylpyrrolidin-1-ium.
90659870	2.2816405 3.1320217 2.1679273 -8.633532 4.288279 -7.505183 -2.952983 6.015744 -7.1326065 3.718969 7.5974174 -10.961195 1.5366623 -1.1236064 -2.2035327 -5.879961 -3.7324135 5.330382 -13.328338 -0.090748526 -6.727613 -6.786901 0.655452 -13.944442 -3.5174453 9.819221 0.04354017 11.866124 -6.2569013 -9.043512 0.18006724 -8.403578 -1.9704244 6.112703 7.598663 7.8285484 -6.626773 19.072132 -0.9843484 11.325387 -4.908303 -10.2267885 -1.9992948 -2.4228332 -14.090383 0.35940605 -1.0784913 2.1390338 -0.3479309 6.245049 9.719998 3.1218746 8.476441 4.578947 7.9591455 -8.76815 3.514459 -2.0329602 -0.5176859 -4.299973 -1.4434022 -13.131869 2.5314002 13.689564 5.470116 2.3435576 0.049062088 -1.2448287 4.983175 -4.4746246 -0.6667116 -0.1331 -6.945738 7.5311193 -2.4583554 1.1167762 -4.0464964 5.520379 1.4128085 4.344171 -7.790897 -2.428319 -1.0844396 8.180301 3.343692 -1.2993935 4.628502 4.807437 12.931157 -5.1183376 0.5640275 7.638695 7.0650125 -1.1532483 -0.91087705 0.4679504 3.683444 0.21136925 5.9609504 8.089494 6.4648204 4.2134023 -4.476322 -1.325984 -13.809947 5.262978 1.1327808 -1.8268486 5.2582865 12.688111 -7.4373026 5.3635154 -11.720346 -1.7577477 3.3473656 3.2953112 -0.0313761 5.163571 6.645977 9.720132 14.719632 2.2026243 -7.9818773 -0.989529 3.2927904 -21.072542 11.106391 15.733291 1.7842476 7.9916973 13.900369 -9.251263 -5.678849 4.7137895 7.290365 -0.86770636 5.5040603 2.9472027 17.89395 -0.4529115 -9.244948 2.2616832 0.3271251 5.811838 14.959467 -17.6237 -3.8086324 12.627826 -9.178454 1.5615045 4.4243183 -0.35575736 -12.086816 2.939523 -6.852539 5.7132792 6.5954523 12.207689 18.699684 -0.81186324 -11.845764 5.784172 -6.742093 -10.720147 9.048797 -1.3014772 6.13184 13.219394 -4.5295334 9.978228 6.79451 12.358712 -1.0907711 4.5756974 -1.737813 -0.4114306 19.149193 6.108032 -14.886859 -16.798376 4.0235643 1.9603695 -6.5549445 -2.0581338 9.074238 4.924083 -7.7702155 3.3806553 5.6602 11.519855 7.679302 17.967264 -2.7473857 -1.9849843 -1.6997354 0.63467675 1.2941575 9.8778715 6.274729 1.4882545 -9.593676 -1.7850078 3.9819527 3.355009 3.5870047 -7.4660454 2.5295959 0.32843906 2.3458083 2.5472677 -6.0401263 -1.2043078 4.9943132 -9.70317 -0.43801886 -0.33729362 -8.767754 -1.1709869 11.20272 -3.6850414 -3.5765247 8.268547 -7.0604067 5.006662 -21.366608 0.88018537 -6.064242 0.8965625 -7.2146916 7.9211435 3.7055855 4.2863955 -7.8463106 -7.8334837 4.101943 1.8891613 14.575513 -0.24633847 -6.2480626 1.8101428 -1.1087714 -1.8885268 4.2392 -3.378531 4.2630277 2.5975842 2.1828797 -0.9834445 -4.9650993 7.110338 6.6974063 1.9825977 -1.9669347 2.0636084 1.1060591 -2.3452106 8.17578 -7.4507394 -7.1694374 -6.2262397 4.0952516 -8.214698 0.1541248 -6.448317 8.859063 1.6180911 0.66025084 -8.786816 9.837364 -3.4304209 -7.8269544 -3.8637505 5.350941 6.630199 2.5707438 11.374534 -3.9283867 -5.3530173 6.345709 -7.9620147 -6.6521263 -1.9509075 -4.058198 -2.2476048 9.354663 5.5066032 4.7163835 -2.5485675 6.00563 3.7014964 13.318138 5.1666646 7.4218717 -2.3689616 4.594204 -11.99785 3.969664 2.538754 6.6349664 7.338979	(R)-icosanoylcarnitine is an O-acyl-L-carnitine in which the acyl group is specified as icosanoyl. It has a role as a human metabolite. It derives from an icosanoic acid.
71627258	-4.1092877 23.582247 13.217542 -1.1811876 5.2283163 -57.203888 4.0371003 0.42163402 34.10775 11.051856 -2.999925 -16.642277 -29.183632 22.344498 14.130592 -8.713613 14.319211 -21.095976 -71.62075 32.294403 -16.791996 -39.898003 -31.044899 -16.912323 -28.477583 9.422951 4.1659427 17.924702 3.5796533 -15.589011 6.010116 -4.1715765 8.99848 25.236479 51.436123 -1.2775674 -15.383178 31.930035 4.6568384 0.1018975 -33.828888 6.4567795 -6.8732495 3.8544118 -10.07426 1.2001199 -3.7729208 20.23058 -2.0583363 60.42869 19.297089 -8.107952 27.811668 1.9733281 41.952705 -0.15009665 -10.2572775 24.173117 -10.501972 -6.987641 8.485702 -22.852684 1.5067916 18.305727 -13.49689 -2.8031862 9.174506 11.449898 -3.3334074 -22.70731 1.390835 13.573855 -24.012278 15.714239 1.5652122 -17.4469 -45.077255 35.85829 -5.169859 7.3780856 -23.97531 -20.09665 -13.002017 8.223103 14.201874 -3.8114018 27.414738 9.117683 24.0462 -12.763014 -1.9535087 -1.2817471 -1.1843008 4.735988 -3.5111234 -17.407476 22.670092 8.9240675 2.2311757 -7.038184 26.99894 0.4397208 -38.050716 -0.74412996 24.941114 14.714207 1.8389864 5.507378 6.571826 13.175574 -19.993423 19.72195 12.637404 -7.444824 42.735554 -26.884226 -13.992753 12.316032 30.8314 23.711002 30.81596 10.713437 -37.81919 -9.464301 15.342295 -59.89573 44.1987 22.898466 -34.911896 22.91779 1.711914 6.4121523 -29.918455 44.13942 62.269432 14.661208 17.957724 -8.0343895 41.352745 37.539116 -26.728453 2.0196407 12.400243 11.302609 64.79121 -21.324759 -24.903528 47.952976 -38.301933 8.983645 29.943913 12.4081545 -25.301016 9.377549 -4.7214303 22.282602 53.080296 30.79893 56.53733 -11.705673 -50.975082 3.512175 -24.098228 -2.6850245 19.019407 -6.4546504 82.28601 21.040918 -26.903976 1.2824581 23.420357 31.826094 22.290491 -10.616045 -8.657827 3.1782684 36.409187 32.042152 -10.952644 -6.9663305 -31.117323 7.4255404 -28.50489 -1.6292111 6.4190664 -9.668511 12.118474 -25.120193 9.684898 -2.597794 18.920637 18.154875 4.316997 19.747787 0.9462879 22.893923 2.726583 4.3482437 6.694386 6.3241596 2.1289887 -3.8615665 17.136446 37.997593 17.336874 -5.4407053 -11.029415 1.9150329 -3.0058181 24.37439 4.661005 -7.7392206 -23.093632 -15.306854 -16.095936 22.943302 -7.011678 1.3897276 15.041604 -20.3734 -8.294528 -5.8006806 0.64613384 27.100855 -14.694571 -29.262972 -29.717136 5.789815 14.594433 12.40427 1.4277526 7.874797 8.945131 5.1527805 -7.853203 3.854588 37.415882 -1.0257663 -38.923378 -16.438496 -10.943855 -7.7088184 -0.9548169 -4.6605816 26.540768 8.3701105 3.8954973 -21.511354 -5.971845 -3.925802 9.583041 8.5453415 -18.586302 15.8567915 21.620033 24.5805 -0.19964081 -46.24474 -21.481884 9.719101 -21.545866 -18.67759 8.922566 -3.3760068 9.183466 -14.330349 21.740707 11.6725025 26.308046 -4.775882 0.38914913 3.5382698 2.4443734 0.4573412 45.089672 44.699234 -3.4705052 -21.860083 21.023115 16.60465 4.9018984 -13.160067 2.5763667 -2.474064 30.504604 -24.748129 -16.769636 -13.23995 35.077824 10.788263 11.135931 -13.684098 50.073147 -2.5692165 15.801192 -39.808117 -4.99773 -11.42865 22.990633 12.003898	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2 is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl unit linked (1->6).
265237	5.185432 8.955376 -3.701612 -3.1963217 -6.861754 -8.251292 -9.8953905 -0.037414514 4.0648656 10.442259 6.328784 -7.1736317 -1.8474667 17.004263 2.9226522 -2.760147 11.626455 -2.2616014 -16.92092 7.2561235 -7.401127 -15.054042 -11.239793 -0.9961667 -10.357322 3.46704 2.316564 18.517502 -0.81812465 -8.028635 2.35418 -0.8302603 -0.6980829 8.508074 13.538029 2.0764627 -0.1708689 5.42607 -7.0192003 -2.0751579 -4.911881 2.7252173 12.378112 -5.498421 -1.9654143 -6.762676 3.6344476 -2.2660658 -0.95383555 8.328647 9.399398 -5.357592 8.874297 -0.18224579 3.0329924 7.0433764 -0.10745719 4.231451 -1.880332 -0.44654593 8.461486 -8.874151 -5.028325 11.442656 -4.032638 -2.6090274 5.400305 9.647804 2.422716 -4.7674565 -4.25939 2.9773474 -7.5390224 -1.4737415 5.2980957 -5.921246 -4.1428213 13.935969 5.9876595 7.7412944 -3.038507 -2.791034 2.5096416 7.861896 2.7055185 -8.430597 7.0541897 -5.075565 15.111724 -7.688215 3.500431 -2.0566478 -1.703015 -0.06717279 -3.6913283 6.581038 1.0558676 4.2710695 -5.1170845 -3.3343048 0.6643365 -12.259566 -12.688747 -0.3515351 10.006741 5.357457 -4.9526987 -7.0821786 -5.5913563 5.756118 -9.160336 1.6278707 4.2093015 -2.8073933 11.109406 -6.440138 -1.4783539 -1.711631 7.278458 9.882685 5.083333 2.376754 -6.8470755 -3.7566233 8.5591755 -15.403321 13.250711 4.536927 -6.348419 11.088262 6.1804934 3.5732274 -11.341625 2.8060436 15.822632 3.9302897 7.5754566 5.2869396 10.21126 12.56355 -5.866597 -0.81586605 -1.3565993 5.851172 4.777474 -7.4473124 -7.702288 6.368072 -7.788844 -1.7689862 -0.18715852 -3.7395225 -13.609827 3.6948946 3.8587415 -4.071015 10.243298 6.297058 5.62003 -6.5821695 -7.9820085 3.3627846 -6.9517126 -6.9833245 -7.398477 -1.9816067 13.913942 3.8058667 -9.320901 -4.4023743 -0.20496576 6.4401426 3.9020102 -0.21408518 -4.54669 -4.009074 2.3302646 10.490589 -1.2592043 4.6081543 -3.1815133 6.37873 -10.850183 -1.673807 4.206174 -0.62506294 -4.4181604 3.4081876 5.4568825 3.1938422 6.400368 7.6156344 3.1735044 -3.8607004 2.7170236 1.2175831 8.936477 0.12794138 3.5512946 5.513453 2.9846501 -3.3421981 4.575337 11.925363 3.90206 6.5534005 4.557745 -4.3999863 4.724478 5.976527 2.0103865 1.0435833 -4.3569016 -8.453738 0.49447703 2.5287375 0.7685928 -1.5963672 -0.9937812 -1.2899716 3.8014748 -11.578021 -4.8453264 3.6233854 -1.9953085 -9.196091 -1.7617044 0.54604113 1.1929057 4.0961256 1.9579303 2.5906518 8.083164 -2.413125 2.4239955 0.08755535 5.8738947 1.4605038 -2.1368346 -10.933363 -6.597958 -3.8091393 -9.270539 2.1089272 -2.3500547 -3.2730737 -0.6030043 3.5337584 -4.9856 -9.040521 5.3866396 3.0682287 -3.7648978 4.7721024 1.5965062 6.989241 7.582706 -4.6420918 -0.46405688 2.0536556 -7.459884 -0.23748341 -4.696041 2.7086859 -7.001855 -3.6429348 2.460251 -3.9814172 3.3262095 0.26693046 -0.28204566 -2.0957644 -5.5581985 6.398154 11.191056 -0.5507785 1.0785979 1.6025201 -0.73591316 -5.202712 -12.204379 -3.477324 0.6254854 5.982542 5.1720805 -9.106492 -15.770521 0.16737995 13.220072 5.6609726 0.61289877 -2.0624375 19.061039 -0.705414 -4.35451 -16.176966 5.4764504 -4.636617 0.90570676 8.361098	Withaferin A is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 27 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Physalis longifolia, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an apoptosis inducer. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide, a 27-hydroxy steroid, a primary alcohol and an epoxy steroid.
445132	0.07727957 8.764845 -2.3881414 1.9607756 -1.2081622 -9.686907 -0.0404613 3.3491027 6.9119935 1.7545813 1.4890369 -6.1636868 -2.9749882 8.370865 -0.8937218 -1.2539468 4.563642 0.2607024 -12.614304 6.4885716 -4.544696 -6.802623 -8.110994 -2.2841344 -6.1136684 -0.19746451 -0.68763316 4.59503 -1.7953874 -4.39849 -0.8726152 -0.5893204 3.6445825 5.7783127 8.49702 2.2716131 -0.4023552 3.343849 -1.071373 -0.23774111 -3.9852824 2.9981368 -0.71801734 -1.905415 -5.364623 0.019437224 2.455268 0.7489143 -1.1930192 2.939224 7.033134 -1.6936089 3.7741225 3.50956 4.68496 -1.5118482 -1.6674384 -1.1238345 -3.421894 -2.3865407 2.145846 -2.8350594 0.9125465 4.9675198 -3.308311 1.0613337 2.1183145 4.732615 0.049272686 -0.855847 0.82697767 2.9026673 -4.171953 1.536985 2.3549943 -3.4337645 -7.340965 6.810424 3.200045 4.816734 -1.3371042 -6.2022505 -0.1404136 3.6277635 -0.5735488 -1.1444353 7.003593 2.1152442 7.234645 -6.26818 -2.6892927 -0.2254527 1.3027976 0.8057539 -5.0820394 1.5778497 5.772624 -0.6035667 0.48754513 -0.851829 2.302034 -0.24645923 -9.690049 -0.5743308 4.3014183 -0.40093783 2.1229494 -1.3033082 0.44396025 6.174497 -4.4572897 -1.2765758 -0.32320812 -1.5607104 8.317247 -2.503199 -1.742042 -1.7056704 6.8632855 4.3916593 4.8040004 -0.35591453 -12.613312 -2.3175404 4.7634025 -9.239229 11.617718 5.708257 -2.2401266 8.255262 3.3675203 1.1540272 -7.6061482 6.5583005 15.375013 1.4282268 8.495021 1.3079867 7.7328057 9.454212 -0.9383334 -1.3090048 1.0835398 4.5473857 11.843886 -2.41819 -4.978153 11.510201 -6.0715904 0.5488672 7.165249 0.98117185 -12.371733 -0.62980187 -1.1557089 1.956228 10.21755 5.49873 7.731889 -3.902781 -6.5841403 1.9289995 -11.725285 -1.0522931 2.2141807 -5.5293255 16.239864 3.1322098 -6.641973 -3.5497322 2.8370776 4.047712 7.7120814 -3.4534013 -0.7018963 -1.1864096 7.2750454 6.217654 1.7553405 4.9749293 -3.0358596 0.35867408 -5.817255 -2.6888123 3.4736872 -3.521623 1.682488 -1.0220755 1.219009 -2.054365 6.4512014 4.3591027 3.9799137 -0.1633515 -2.3284383 5.9786253 2.9730408 -1.3984969 -2.4808967 0.06323203 -2.885248 -5.3365784 4.2396 7.127423 4.034299 3.587925 0.98906815 -4.0064564 2.7731407 5.5688972 4.3401504 0.81366926 -1.5185477 0.765812 -0.11428818 2.7713046 -0.99991727 0.9597513 2.2371664 -2.1996684 -1.086923 -6.365501 -1.3509583 2.489994 -4.799091 -7.586356 -2.1738224 -2.7847059 0.17757893 -3.0279124 1.0330034 3.1348462 2.3602555 1.2556589 -2.316872 -0.38749307 5.925918 -0.6623474 -2.2099736 -3.4937928 -1.5268819 -5.6766143 -4.601333 -0.08967837 4.3535886 -2.1610496 2.091457 -1.1451423 -0.20481518 -1.7001873 6.500177 4.242428 -2.028736 1.0314604 0.12636444 4.984433 1.3711579 -8.910514 -2.894834 -0.3562701 -2.5767486 -3.633768 -2.5423846 1.2853439 -1.3915036 -3.153959 3.7217634 0.4503575 2.9761102 -0.50666803 1.7674494 1.5983843 1.980788 0.16056845 8.084687 5.899228 0.65268934 -5.155925 -0.5206327 -0.9111948 -1.9287705 -5.105808 -4.3243465 0.58732677 5.1549025 -7.214109 -3.0377593 -1.4124303 5.849142 0.5560464 1.3414978 -3.661326 10.038059 -2.326681 3.116393 -6.4854355 -0.51836 -0.8761425 3.1183393 4.5835032	6-oxouridine 5'-phosphate is a pyrimidine ribonucleoside 5'-monophosphate that is the 6-oxo derivative of UMP. It derives from a uridine 5'-monophosphate and a barbituric acid.
90658945	2.3560164 9.852611 -3.4890149 -16.469852 -4.5657988 -7.160868 -7.593263 9.896446 -6.236791 15.108203 15.69682 -10.021418 10.947373 6.7712693 6.2290587 -11.930363 7.697034 2.3698704 -26.703573 -9.45976 -0.53181356 -10.597203 -9.487471 -19.833881 -9.431698 -1.8055844 3.9173336 32.568573 -10.368028 -12.916623 -2.3748496 -0.40102813 3.344923 4.972502 20.210949 9.142026 -1.199882 12.930453 -0.060200386 -2.4172764 8.833981 -6.0518436 -2.4377236 -16.580252 -18.067839 5.54777 1.1070513 3.8029263 -2.1194582 11.035034 15.453093 -7.4626703 16.032986 16.704933 12.020255 -7.9312935 -4.9405875 -5.9973207 -4.9819894 -15.716707 7.705406 -12.63597 6.2024207 24.433325 -8.758368 7.3903813 7.1168504 -9.108576 17.337011 1.691156 9.131047 10.250843 -23.093777 6.5873795 -7.358623 3.9156232 -15.13859 9.040564 8.621224 -6.771462 -13.973641 -0.2608035 -5.8959417 7.9969 3.060547 -0.6478819 5.4238296 -1.4617312 18.435478 -5.416145 -4.008103 5.3807836 17.705883 2.2852895 -2.8210287 -0.08522367 12.997345 -2.297272 10.783338 -0.98332703 9.774974 0.6893704 -14.112221 -9.517036 -10.788362 6.992092 0.42149016 -5.022572 10.456546 13.154629 -9.749983 2.8939333 -24.097303 -3.4538457 -2.6496458 -7.9239144 -10.180288 6.433639 11.26342 23.183218 19.255949 3.4919958 10.633376 7.6007323 5.0933046 -33.35949 21.761238 20.937756 -3.0205157 19.215233 14.163779 -4.641702 -19.193098 15.81541 20.612343 -3.9124627 -2.1177871 8.23791 38.266678 18.252028 -14.211015 -0.35103768 -3.3698401 14.092843 15.781673 -46.04699 -5.5484214 13.310531 -29.958609 5.5040994 -7.151803 1.597401 -28.463879 12.322193 6.171239 -0.65099037 15.069385 27.719706 33.776318 -13.564101 -29.173538 5.6126466 -9.459475 -18.48305 7.311848 -2.995468 7.9694414 19.112011 -15.639349 7.181001 11.93043 21.482424 -1.3307325 4.61384 -12.0943165 -8.683138 27.953402 17.54573 -12.605468 -14.249943 0.3232255 0.6224609 -15.836762 -2.7563252 18.52052 7.9179482 -6.3960648 0.7855381 1.7587723 3.6095695 3.6661367 27.224632 8.137204 -8.131908 2.1747763 3.766316 12.523655 2.4573057 3.1558642 8.816117 -5.8551574 0.13929118 10.232059 11.938147 0.89432526 -3.4097195 4.0930233 -8.0077915 3.801714 3.234459 -13.491335 5.1130395 0.22194414 -18.32302 5.8383327 -1.6799711 5.0757465 -0.75148666 19.070787 -2.6095562 -0.762414 17.401184 -13.774968 10.355277 -27.450125 10.020578 -9.620917 5.383774 -1.5730344 5.765626 3.124567 7.2867494 -10.393799 -13.286998 6.937358 3.2092252 11.885556 -9.771839 -11.0063095 -15.05758 -0.6126907 8.948599 2.3709555 -8.908947 0.046069384 6.465036 -0.247308 -1.1303346 -6.210184 17.060608 6.0365314 -1.0999693 3.1795602 0.9094479 3.4897816 -6.241166 9.64245 -17.31352 -5.5143323 -4.474919 -2.4906952 -20.289536 -7.0531907 -1.7416983 6.2185116 11.400446 8.179743 7.219998 9.500929 -6.5439835 -10.151754 -3.5761187 9.997031 3.9850674 6.4618726 18.79318 -2.6690133 -3.5002463 9.637188 1.7087168 -17.680683 14.321561 -14.829221 -5.007933 15.465099 -4.2398357 -0.8919596 -4.449031 20.39964 12.948138 17.347818 5.754432 13.610497 3.1703594 2.3566983 -14.273095 1.0758697 9.321386 5.352861 6.841545	2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phosphoethanolamine is a dialkylglycerophosphoethanolamine in which both alkyl groups are specified as geranylgeranyl. It has a role as an Escherichia coli metabolite. It is a dialkylglycerophosphoethanolamine, an isoprenoid and an olefinic phospholipid. It is a tautomer of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phosphoethanolamine zwitterion.
70678708	6.0094013 10.8867235 5.915773 -10.837745 2.1739454 -12.115365 -4.501334 9.959191 -5.6347837 5.6099167 13.074521 -11.49497 2.0047731 -6.0618944 -3.8466709 -7.6131372 -3.2428727 8.2653675 -14.637231 0.31505355 -12.224168 -7.470856 -2.2093344 -17.74987 -5.6957865 9.707305 0.707967 11.825847 -9.3003845 -10.8513975 0.08734803 -9.990628 -3.4733765 9.280324 11.643374 7.8026905 -5.7101316 19.831186 -1.4158176 11.260456 -6.74847 -11.673888 -2.1282084 -7.140041 -15.429256 0.95334196 -1.2855628 5.1377573 -3.1212716 8.456696 16.057056 4.5925984 9.164932 8.845097 10.116802 -10.353729 3.5999253 -3.7044914 -4.0738482 -4.2912927 -1.7768312 -15.160077 3.3453777 17.754866 5.506431 2.7146502 2.449853 -3.769002 9.363616 -1.123608 -0.25610554 1.1957679 -10.17629 7.4845095 -5.43799 0.8401688 -6.5750318 7.937951 1.5962205 5.704163 -9.767677 -5.3097596 -1.0064285 8.434154 3.3882735 -1.5887449 7.948112 9.77889 16.295942 -6.8386416 2.7904565 8.691741 6.741908 -1.1175386 -3.4503036 0.8009901 7.4105797 -2.3087134 8.559527 8.361571 9.793002 7.192271 -8.303419 -2.535331 -14.895594 3.494019 3.4811387 -2.5650256 3.472351 14.710128 -6.902953 2.9745152 -12.570726 -0.60793394 5.491205 1.908123 -2.879857 3.0876095 11.074974 10.425575 18.47724 2.939693 -13.622569 -2.5978944 6.7778335 -22.61994 15.042551 19.057995 4.2394333 10.685786 17.222712 -7.5647125 -9.044938 9.039358 12.895487 -1.3096523 7.340854 4.3237915 22.116812 1.1990033 -8.2940645 -0.5273482 -0.7622264 8.910407 19.680597 -22.471483 -3.6503997 18.834225 -11.803593 3.3316615 5.9001946 3.536815 -13.213209 0.93945646 -5.4937205 5.8620057 11.957216 17.63871 22.257038 -2.192241 -17.525736 3.7005675 -10.10687 -12.316842 11.111879 -4.0955305 12.983674 12.593663 -12.740469 11.929829 8.75379 14.925645 -1.4239322 -0.07431705 -3.787203 -3.1784618 23.287216 9.020579 -13.615775 -20.34538 4.0483875 2.9952042 -8.5914955 2.480631 9.420157 5.2339854 -3.0696473 2.561237 8.049368 12.242543 5.283047 22.703457 -2.0714736 -1.669843 -4.5576024 0.7528223 3.2100835 9.717144 4.401037 1.9757372 -14.966657 -2.2774048 6.120385 9.126729 3.3257616 -7.183783 2.841186 1.6757194 1.7969565 6.157757 -7.2208266 -3.6640265 5.3843627 -11.070097 -0.8334278 0.60743123 -10.411895 -2.3587363 16.912516 -2.665669 -4.958993 8.858569 -9.317989 7.8866725 -27.164299 1.1532276 -7.564281 0.764979 -10.618824 9.918022 1.3572716 7.161169 -9.52843 -9.557775 4.3449664 0.827881 19.824162 -1.097623 -6.5544353 1.5702723 2.4405208 -2.0195582 4.286201 -6.2501116 7.2138214 1.2709918 2.3801785 -1.2047868 -5.4588637 10.764961 9.599602 -0.09075239 -1.2306222 1.1716588 1.9543953 -2.2454305 8.671273 -14.86073 -6.5142198 -5.2592907 4.8645563 -8.567502 1.9036796 -7.6826954 11.305362 -0.73804665 0.41362438 -7.192996 13.201365 -6.664157 -7.121878 -2.752172 6.3666067 3.250987 7.4541388 16.750416 -4.398085 -10.514235 8.376969 -4.263045 -4.4608426 -3.7317562 -8.38278 -3.5806253 14.980246 4.4536624 3.4105053 -4.6199646 9.199664 4.9213853 17.43721 4.3690567 11.169126 -4.272692 6.881548 -12.074931 3.0423784 -0.0027659237 8.202478 9.562219	1,2-dilauroyl-sn-glycero-3-phosphoserine(1-) is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dilauroyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphoserine.
56927770	0.82419634 5.769987 -5.8407717 -0.9462192 -1.2309208 -6.0835056 -7.034 3.5114117 2.4390047 0.87925565 5.9904065 -7.6161256 -1.6600419 11.657819 -0.011733025 -1.8164413 9.187248 0.79297626 -10.84209 6.224207 -6.595485 -4.723897 -1.5849829 -3.8999598 -0.7184119 -2.710173 0.21076506 8.425821 -0.8990166 -3.0411215 -0.88246703 -2.1196687 3.7449658 6.7468934 1.7731117 3.9090385 4.0948644 1.862645 -0.4226129 -0.6572605 -2.233775 1.6486651 1.3165295 -7.2064238 -1.3697673 -2.9104457 5.655757 -4.7739134 1.2577269 2.365327 6.42916 1.5865707 2.7865868 5.4709754 -3.4478555 2.2710507 -2.9499612 -6.266117 -2.882218 -1.8604498 0.33699232 -0.815288 -2.6245463 0.6458226 -0.82582617 1.0873744 3.9848905 4.6980596 1.5117733 5.1349893 1.5389605 -1.2504566 0.57711977 -0.5656251 -1.0565342 -5.7613215 -3.1305697 9.967703 12.2488785 7.927759 0.7018976 -6.6202297 -0.4192992 2.8675697 1.6814275 -3.7239103 -1.4488331 0.48600164 13.593067 -6.920546 -3.6479392 -5.2906966 -1.0855091 0.17540577 -3.1857948 2.9734893 2.5318904 -2.170661 -4.1687703 2.2845893 -0.49833405 -7.755016 -6.832126 -1.9631083 2.531274 2.6684563 0.23659626 -3.6854973 -1.2673423 2.4888566 -5.307954 -0.14156315 -0.7086463 0.2918945 5.3738885 -3.3276677 -2.3331873 -0.7614958 3.7523062 6.327703 4.615743 -2.8455315 -7.4121323 -4.204082 6.2635517 -5.8633027 10.287746 5.964985 -2.0615973 5.7020025 6.272605 -0.07673475 -10.5575695 4.079315 12.88939 5.084423 2.16759 -0.7210736 3.4000108 10.234374 -1.4968488 -2.2334151 -2.1472604 6.6668777 6.843225 -5.359218 -4.723537 5.3495717 -4.582815 -1.7481841 4.865639 -3.535013 -10.596459 1.9656223 -3.3015652 -1.0644771 7.83389 2.1438656 0.205086 -6.0387 -3.4672875 0.2504772 -6.5518146 -3.6757104 3.4011304 -7.3692923 11.346616 2.0720797 -5.088505 -3.6398127 -0.6218326 0.13581266 9.634134 -1.2358615 3.1846914 -2.6249466 3.4658637 1.653639 -2.0742056 5.26073 6.026202 0.48472878 -6.834968 -3.2669365 4.9178033 -1.0064771 -6.5647645 5.5477767 1.5725034 2.695917 7.9855876 0.48928753 2.7857668 -2.1001365 -5.2670097 -1.914649 4.3329444 -1.7401019 -2.9729989 0.5424198 0.5472951 -6.267837 1.3101265 4.5162277 -1.1892483 3.4440348 0.8218448 -3.2989676 5.2497754 3.4735122 -2.7778454 5.0153394 3.1583312 2.4537444 6.3460875 0.7121158 -2.5039613 0.1642218 -5.6361985 -0.80623156 4.035859 -6.984574 -7.2943487 -1.4081478 -6.4064155 -2.6518817 6.543707 -3.2609534 2.1568441 -6.098137 5.5414686 8.49199 3.2153041 -2.2327845 -2.5723295 2.8829365 0.3031139 2.6326616 1.8093151 -2.1083338 -0.048821613 -7.7708626 -7.9946923 4.1387467 0.21500315 -3.1304579 7.6052823 4.4243217 -4.593463 -0.085160166 5.3178353 6.2859364 5.189657 -2.4123507 -7.4363527 -0.10655326 5.372221 -5.9403167 4.5119624 -6.4084277 -1.2092117 -3.439735 -4.0400276 4.8522243 -8.776318 -2.880517 -1.1255895 -0.261893 2.2738833 2.90426 6.3639765 -2.1661608 2.2386584 11.019249 10.651112 -2.9399114 2.6609287 1.2429465 -2.3981562 -3.9792998 -11.330085 -4.185319 -5.7740145 5.6670203 4.495387 -4.4633336 -0.5912376 -1.9863508 4.012224 1.0412338 2.0964684 -0.0021615773 9.656521 -3.0469003 3.1676288 -8.290345 3.6026273 -0.34317535 0.53831416 5.297246	Pacific blue succinimidyl ester is an N-hydroxysuccinimide ester derived from 6,8-difluoro-7-hydroxycoumarin-3-carboxylic acid (pacific blue). A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has a role as a fluorochrome. It is a hydroxycoumarin, an organofluorine compound and a N-hydroxysuccinimide ester. It derives from a pacific blue.
46878379	1.6618652 9.51708 3.0298824 -3.6016457 -3.1409028 -10.540056 -3.3621585 3.5117483 -0.36645013 2.723634 6.9279413 -6.430297 -2.5246308 2.0255504 -0.46125302 -1.3544458 -0.80994314 -0.62856483 -11.072586 4.192845 -7.886347 -7.6656623 -4.2296247 -5.097186 -5.67377 3.3754365 1.7924333 4.7398343 -3.4272232 -6.944594 -0.56749064 -4.2051606 -1.4467763 4.315945 6.325234 5.396032 -1.2165787 5.45405 -3.8574939 3.5779352 -5.566154 -0.6835157 -1.8689868 -3.340144 -3.8385632 3.3500853 1.7970107 2.1408074 -3.2099802 3.0987186 7.7523413 0.5888894 3.178768 2.3748298 5.587973 -0.5696954 1.9424431 1.928033 -3.5855827 -3.0653503 0.80772465 -6.1708145 4.4090004 5.455812 -0.3537398 0.48398036 4.3466196 -0.0903981 -0.29876655 0.6050195 1.7616798 5.9022717 -4.777582 1.0651554 -3.276443 -0.26177436 -5.426257 1.5998778 1.0318326 3.2417085 -3.2606564 -5.3313746 -0.51102394 0.6507015 1.452547 -4.608739 6.263665 4.865491 7.2268844 0.49002385 -0.9291688 -3.1274285 0.9145803 0.46502665 -0.084325105 5.1691136 3.819704 0.349829 -1.0819639 1.2555927 5.774793 1.9192905 -5.0320477 -4.9769363 -1.5450681 -4.777514 -3.7869208 3.540362 1.3727227 2.7631798 -3.072141 -5.1721373 -3.3371344 0.0081571415 5.9237065 -0.39832854 -3.509463 0.6364348 3.8486621 3.4096422 4.6689887 1.9310449 -9.957218 0.37179467 1.9282439 -4.417053 6.4418497 9.142781 -1.6949478 3.1817398 3.9008095 3.1027381 -5.9903536 3.9065316 7.7057705 -1.0182381 1.7060175 -0.7590042 10.345793 0.635954 -2.2113986 -1.2075409 -0.9532767 4.848778 8.46594 -9.071333 -0.00637877 5.772005 -1.8251996 1.3120804 2.603836 1.466402 -8.618872 -0.44285703 2.5895734 3.1002135 6.2452297 6.405787 6.2354 -1.5792633 -5.1008253 1.7713116 -3.431633 -4.2529793 2.1388755 -1.5367463 8.519097 -0.48217005 -4.442441 2.7911701 1.2818716 6.9812703 3.1612706 -3.4514744 -3.789466 -0.22682846 9.974535 7.6722302 0.03649129 -6.997046 -2.596398 -0.29540452 -6.346189 1.3442296 1.5514696 -0.529119 1.2671038 -0.15372577 4.245413 2.7794304 2.359606 7.335096 1.7977887 -1.3955133 -0.6373219 2.1054928 3.8346822 1.3971739 -2.9504404 -1.8403567 -3.7877982 1.1233671 4.6120963 3.8929186 4.860774 0.738902 -0.7734244 1.572648 4.567945 3.085843 4.2040496 -2.0931053 -1.1645443 1.0388081 -1.8693345 1.9983997 -2.316761 1.9356534 7.3767543 -1.1770127 -2.5872889 0.2946483 -0.6812488 3.7603905 -6.3026233 -2.457132 -2.1006806 2.4365141 -4.367008 3.3240252 0.12489039 4.081002 -2.0043986 0.45001876 3.2881544 -4.745051 3.710886 -2.0328612 -3.4380562 -3.2521584 0.7664155 0.07804122 1.2583202 -2.8664594 8.265072 0.80561477 -3.196193 0.018162563 -0.034216754 2.3592982 4.77705 1.5956417 0.53596 3.3552668 0.36258063 -0.7345431 1.3744435 -3.9195187 -1.1139984 2.47153 2.6121147 -3.3569672 0.7793163 -1.9634812 2.2312796 0.35845798 2.0819175 -0.26196307 4.629921 -5.664088 1.9314764 0.8332854 -1.8020574 -2.148586 9.081241 7.878946 -0.6046252 -7.1031523 0.8063762 1.969341 1.4644704 -0.9040481 -1.8425964 1.0268509 8.0368595 -2.622172 -1.9614308 0.14930639 4.7065897 2.266016 5.144249 -0.1290719 6.7157974 -7.1075864 -0.33136111 -5.836374 -4.2381945 2.5409496 4.968869 4.2210674	Sedoheptulose 7-phosphate(2-) is an organophosphate oxoanion that is the dianion of sedoheptulose 7-phosphate arising from deprotonation of both OH groups from the phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sedoheptulose 7-phosphate.
16667349	2.675228 12.3561125 1.4185554 0.5874852 1.6834953 -19.510582 0.25556552 6.6433244 12.609989 3.599395 4.4443617 -7.331204 -6.768323 12.916117 2.625615 -2.7438095 4.65961 -2.3162932 -23.10194 11.511085 -10.260953 -13.578935 -12.336911 -4.8916397 -10.972805 1.1148516 -0.9644578 9.017402 -1.3523167 -7.58024 0.3460787 -1.6963217 4.2074814 8.428117 16.953287 1.6564211 1.1482288 7.9783216 -1.9201078 -2.0831094 -10.583949 4.998519 -0.78481317 -3.365307 -6.9689183 0.8174794 4.3782945 2.5056138 -2.161595 9.123717 13.667712 -4.278868 7.834612 3.5595174 11.903186 -3.3457801 -3.587611 0.7244543 -8.05558 -2.6341052 3.9122338 -5.677614 2.6605487 6.5518284 -4.3706794 0.3723479 3.8649523 4.4222445 3.6224852 -6.772641 2.1175046 5.3361263 -10.175988 4.940078 0.51299196 -3.2248046 -15.700179 11.016546 2.4873884 3.7014391 -5.5118546 -10.530968 -1.3431212 1.555284 -0.6930291 -2.271791 11.520083 4.8591876 8.703211 -6.080416 -1.5706202 -2.6034095 2.1457825 1.2226034 -6.81657 -0.58184093 10.229454 -0.91732585 2.2571547 -2.7641828 6.3461356 2.593187 -13.603679 -1.9855212 7.3762207 0.37738186 2.1200533 -2.4319572 2.6616495 9.550309 -9.794299 -1.6150951 0.2710123 -1.09741 16.798859 -3.979515 -2.4811954 -0.46861598 12.03659 6.6756234 11.893054 -0.5187775 -17.91038 -3.6980534 7.983186 -18.068819 17.356506 11.092622 -5.4515166 11.875775 2.6533494 3.386318 -13.810265 12.125055 22.3439 3.812063 10.989673 -0.8432257 13.842624 14.554524 -0.5349227 -2.3349717 2.7044106 6.010043 21.18891 -5.981836 -3.6469712 18.692919 -12.193428 1.1795039 11.38747 3.8179083 -16.598871 -1.3127214 -0.14210129 5.8325233 16.733683 10.613517 14.224607 -6.847748 -11.9401865 1.4880563 -14.603422 -3.1230748 4.829237 -7.985416 25.3479 6.4517817 -12.491434 -2.9116669 8.210294 9.47268 9.035652 -5.784516 -1.539633 -2.3497455 13.931203 7.185175 3.7835834 3.4939055 -6.7615004 1.6471102 -9.476324 -1.894859 3.751726 -4.573325 3.0750432 -6.003271 1.6206398 -4.6345577 9.3635025 6.7310405 3.8248084 2.1874661 -4.500252 6.7656655 3.846201 -2.2544158 -4.1407776 0.107914835 -4.316628 -5.524688 6.7973776 13.123096 8.119537 4.7012806 0.21583284 -2.7611809 5.297778 9.818689 3.4593618 -1.4227657 -6.362513 1.8105564 -4.194431 6.2754235 0.30031052 3.1089783 5.8008437 -5.026317 -3.1892996 -9.280497 -4.175176 4.6686015 -5.142847 -10.667192 -6.5094657 -1.9842405 3.0064094 -3.2883282 1.0633785 5.615614 2.4123933 2.9083052 -3.6745253 -1.924748 11.435624 -1.1227913 -7.359157 -5.156617 0.71334636 -5.7529025 -5.1684422 -2.6599667 9.654531 -0.09536991 2.8720536 -3.609869 -1.4110101 -2.629187 6.47738 4.9297867 -0.7708187 3.6178126 3.1243718 10.005907 -0.017932221 -14.876293 -5.704227 1.9382375 -5.021099 -3.1022491 -0.071224906 0.009928316 1.4601245 -5.1000414 3.3508058 1.9134285 5.253288 -0.8696976 2.0877483 2.9137542 4.054235 -2.4735506 16.043812 11.101835 2.6140947 -9.460628 2.0178876 5.4669237 3.0241263 -8.569361 -5.2439184 0.81437445 8.06092 -10.222244 -4.641883 -8.218899 8.135467 1.0165787 3.0899224 -4.2954736 16.548561 -5.139621 3.8309736 -10.968552 -5.0930696 -1.669232 4.847173 6.2187214	UDP-alpha-D-xylose(2-) is dianion of UDP-alpha-D-xylose arising from deprotonation of both free diphosphate OH groups. It has a role as a human metabolite. It is a nucleotide-sugar oxoanion and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-xylose.
86289622	7.9178295 23.671022 5.2990694 -10.292425 7.3763 -26.458437 -5.5620646 17.457695 0.2869662 16.8061 20.441319 -18.233707 1.5070434 8.111885 5.8118296 -10.533894 9.038552 4.254175 -39.303535 13.916899 -20.48637 -18.322998 -18.03676 -23.834871 -18.409967 11.938615 4.764982 24.530365 -10.89064 -17.265205 0.47266766 -3.3801975 2.3068142 19.006388 26.10442 12.15237 1.7738869 27.05707 -0.7123261 7.337058 -11.772669 -6.4234657 -5.997176 -9.155676 -25.55241 1.1936233 6.067399 2.1954505 -3.3943346 13.42021 24.854624 3.1057703 16.975065 15.223095 20.187748 -10.528816 2.2841427 -1.0348835 -7.223382 -15.926727 3.9082606 -19.464344 10.843183 25.769642 -0.94571847 -0.49007884 5.3882856 0.79083323 8.446897 -0.7691233 1.9555607 5.4623675 -23.493849 12.201817 -1.4332826 4.6779237 -18.455051 14.713533 7.796604 7.076544 -12.085115 -9.087897 0.7763096 15.7511015 3.0043082 -2.6277418 12.953211 7.0026765 24.238386 -16.216448 -2.4137533 2.263814 13.443787 1.7082893 -6.418017 -1.9946516 14.496048 -2.225471 9.411132 7.858579 13.361167 11.504752 -15.468223 -2.0541465 -7.227227 2.4612432 2.5204337 1.0998409 11.132175 27.523325 -20.842743 -0.58712864 -18.925303 -5.2314234 13.052119 -2.323171 -6.483227 6.168027 17.7037 20.470428 26.568914 0.77044976 -25.485023 -0.029257428 15.928249 -33.901524 33.312748 23.27477 -5.3990784 26.965277 20.952345 -5.2992086 -20.114632 21.239023 31.91739 -2.7773259 11.052414 1.6224821 35.259563 17.714443 -5.3914804 -4.4385433 6.191904 19.579437 33.724094 -33.607834 -10.649319 33.441505 -30.382647 4.06759 16.687931 -0.741207 -29.479605 6.415704 -10.994768 8.045563 21.4204 27.514126 34.52373 -13.413496 -21.56776 4.2619905 -24.934162 -14.0506315 15.108765 -9.433227 31.934557 19.3123 -18.119093 2.867018 8.660614 17.209913 11.25877 -4.6900835 0.36811987 -5.5003915 33.276134 11.397387 -9.939718 -10.439937 1.9423057 -0.9112012 -9.364882 -1.3802078 21.194145 4.7877626 -3.754945 -5.239087 6.390686 4.3105254 16.248844 20.225311 2.2378814 -6.0235977 -3.7940876 10.587273 4.9852724 0.9565595 1.9463674 -0.04566793 -10.4904995 -9.878279 14.469207 16.361406 4.8370557 -2.1560771 2.7233784 -5.4770136 12.598283 11.810863 0.8204919 5.760089 5.4731293 -4.3504486 2.9869592 9.608528 -7.9839797 5.1807013 18.286533 -4.846933 -6.699423 -2.4378386 -12.233982 11.381414 -29.315842 -6.962693 -10.970458 0.7611368 -2.5414593 3.0693727 1.4809383 13.277734 -9.420161 -8.699897 0.05610098 2.3648527 25.718319 -4.7709417 -7.895847 -6.951109 3.9905243 -1.8403684 0.66841507 -6.690676 12.5526705 1.5533266 1.8047382 -10.036363 -6.867867 7.1847095 19.479923 7.397011 4.264635 2.5378058 -0.02947615 4.7634306 10.36585 -24.607845 -11.862704 -6.8513045 -1.1230172 -13.119689 -6.7316227 -5.6334014 9.522611 -3.270565 11.4073305 -2.022201 14.887072 -8.495356 -4.539475 3.197895 12.82584 -0.77782464 20.164564 15.559492 -5.731114 -13.904283 6.286173 -1.8575366 -3.2717998 -4.187414 -10.691495 0.08165411 18.134897 -4.8443847 1.1286339 -8.883728 14.210265 0.5796082 18.442745 -2.7086258 18.522085 -5.6525445 5.9506226 -19.65193 1.7165241 8.692608 8.179578 9.7043085	(8Z,11Z)-icosadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z)-icosadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z)-icosadienoyl-CoA(4-).
6440261	0.468281 1.7745053 -0.8386859 -1.7366799 -2.1768055 -1.4661181 -1.2540975 -0.13979067 -1.7596588 1.0606619 1.9707795 -2.0593255 1.1148989 2.1674898 0.7423444 -0.6190186 0.40600458 -0.27076608 -3.272622 1.2878892 -1.4199163 -0.8894373 -0.5780898 -1.6727288 -2.3981438 0.06330786 0.80388474 3.7918258 -0.99025315 -1.2496042 0.42259407 -0.78425986 -1.1956339 1.8247802 3.9956398 1.8720711 -0.11757189 -0.06449714 -0.80931956 0.69383514 0.86192757 -0.72653204 -0.4848571 -0.6384335 -1.5634263 -0.16460086 0.6858911 -0.39398855 0.11229281 0.6938994 1.87327 0.31220955 0.59481424 0.8967131 0.029512305 -0.15340422 0.14547376 0.2575252 0.41807184 -1.6314251 -0.35427567 -2.222387 0.3437873 2.9107466 -0.55364364 0.35888243 1.4546456 1.2659112 0.26371932 -1.9050043 0.7059897 1.9709526 -2.5590408 -0.6684558 -0.7533858 -0.011056516 -2.310753 2.1035395 0.85710704 1.8420103 -0.701907 0.91399133 0.09447826 2.3206794 0.3113064 -1.4194475 -0.9211041 -0.86135167 3.0390763 -1.440492 -0.6828004 -0.69667625 0.78375804 -0.1888471 -0.37700403 1.4783559 -0.44399813 0.88210905 -0.9411304 0.25975284 1.1646588 -1.2488638 -0.63511753 -0.51897866 -0.19095415 0.30717608 -1.465945 0.49582854 -0.04310832 0.84394765 -1.3383136 -1.5015304 -2.8760786 -1.2242918 -0.58878666 -0.07627338 -1.2761537 1.5624031 0.35682333 2.1913512 1.6030147 0.12306066 1.1414866 1.2838031 0.89726084 -2.9165406 2.407247 2.2377782 -1.2014389 0.13008103 2.1002226 -1.2296798 -1.6515403 -0.51277035 0.2921734 -0.97512925 -0.34581387 0.274619 2.2728808 0.09275517 -0.60045475 0.32868668 -0.39101112 0.6587276 0.9449514 -3.5622036 -1.0980211 0.67566335 -1.0383663 -0.68451667 -1.2345971 -1.5226595 -2.900939 1.82245 0.64910424 -1.5121573 -1.1935428 1.6708004 1.4234753 -1.1640203 -0.5950781 1.6656791 0.98925626 -1.6019837 0.16464859 0.5451745 0.8895411 1.5599515 -0.14702243 0.014905363 -0.9455162 2.9173753 -0.80827844 0.60988575 -1.2651492 -0.5556216 1.5946089 1.030583 -1.2726129 -1.8346606 0.55042344 0.08763097 -1.6982565 -0.09210077 1.0903997 0.5243698 -1.7027268 0.31467658 0.2597512 1.5476644 1.1008536 2.3674994 0.5898693 -1.8564612 1.5002382 0.14181256 1.7463671 0.03971345 1.3703752 0.698662 0.82003903 0.9570087 0.3501684 0.44289264 -0.18395737 -0.17640305 0.62668025 -1.497312 1.5450678 -0.97681373 0.26678208 -0.11854507 0.31831527 -0.90549326 0.3142127 0.09363582 0.76677215 -0.22373657 0.5950898 0.03371869 -0.48388517 0.30479074 -0.35091257 0.41935152 -2.3241425 1.0355432 -0.94715106 0.44843936 -0.92496705 1.4385234 1.31927 1.1904082 0.29515404 -1.2357483 1.8290561 -1.3630153 0.09134226 -0.9989208 -0.85394603 -1.9974012 -1.6955221 0.6418172 1.2368425 -0.5904515 0.31121758 1.2189513 -1.6065218 -0.3420625 -1.1499776 0.48152798 0.8845803 0.35762668 0.13486576 1.0177996 0.61533135 -1.225478 1.3939339 0.56454194 -0.63044924 0.4413097 0.54956734 -0.16414386 -1.5247363 -0.24950597 0.100026995 1.6993505 2.3170102 0.2657468 0.6331451 -0.16441594 -0.33490103 -1.3106959 -0.5001852 0.51541966 0.36869395 0.74254626 1.4877015 1.9324787 0.75062406 -1.342143 -2.3965137 1.8806553 -0.9356641 2.1045015 1.5146458 1.0609028 -1.3350286 0.05740352 1.249761 1.4149537 1.0338236 0.82880056 1.1139686 -1.5931876 -0.93282604 -1.27599 -0.8305265 0.5392786 -0.20385763 -0.056114953	Isopentenol is an enol that is 3-methylbut-1-ene in which one of the terminal hydrogens is replaced by a hydroxy group. It derives from a hydride of an isopentane.
126843488	13.966834 24.295124 3.810631 -9.683195 1.9119097 -28.722355 -8.3139925 14.783246 8.629672 20.253935 21.202452 -18.551105 -4.4581137 17.93779 6.3761525 -9.446984 15.327398 -3.744423 -37.651478 17.230246 -27.899134 -25.745115 -26.678482 -15.759932 -25.008905 9.835076 5.940921 30.749638 -7.969655 -19.874847 -0.087075695 0.21107861 1.2864847 21.175581 28.703812 6.3359423 2.396105 21.041578 -6.0891433 4.4716177 -18.887484 1.4134642 6.494947 -8.755101 -18.429523 -2.0144103 11.953163 -1.9720011 -6.155012 11.961685 26.599167 -5.7095423 18.279922 8.129282 20.820126 1.6065545 3.8721552 3.6959312 -11.011282 -11.40067 11.891118 -17.3878 5.9404364 20.958714 -7.2482285 -3.6876693 11.028936 7.4974265 7.4387527 -2.5570087 -4.782877 11.045916 -23.923656 5.876662 2.716835 -3.7998364 -21.47078 14.702222 10.162234 9.879996 -11.030594 -12.798548 -3.0118349 14.217418 4.7061987 -10.028232 17.313742 4.5363693 26.394136 -13.507763 0.51974094 -3.168921 2.2727325 4.701423 -11.874053 6.0552783 13.707699 -0.33029398 1.0594035 0.95309156 10.050434 -0.39049402 -19.129759 -0.74343216 4.6752343 0.94068295 -7.5668106 -9.575207 1.0904206 28.904362 -26.755615 -3.2690468 -4.435647 -1.9820395 22.166525 -5.716363 -3.1055756 -1.2790695 19.432556 19.479136 21.656406 -0.3158459 -28.459707 -3.2129376 18.148703 -32.358784 37.446533 19.155537 -7.3587594 28.106377 16.009644 2.2255945 -25.233341 19.40972 31.947432 3.7922742 14.299392 4.0006413 32.11939 22.13979 -6.079246 -5.718246 5.1142917 20.936361 25.3534 -23.34941 -10.109081 30.490408 -25.722652 2.6021993 11.458332 -0.79361945 -28.105894 2.9810262 -0.6569809 1.1083136 23.15904 22.784399 26.285297 -13.498191 -20.10003 3.983724 -26.58627 -14.829756 -3.164143 -15.277009 34.28366 12.716583 -23.06588 -4.5877666 4.8370976 14.837143 12.090998 -5.4767237 -1.7757944 -10.454502 21.744871 18.632307 -0.6176434 -2.7525842 0.021519333 5.7168293 -12.981364 -2.8458176 15.802932 0.7516382 -3.1162045 -3.5981865 7.0651546 3.393614 20.703236 18.716684 7.269636 -9.576804 -5.7820272 6.790761 8.162837 -2.4473612 -0.9710367 2.0132663 -4.811008 -9.829537 16.941086 24.688585 8.100933 9.992708 6.024103 -3.3720245 15.14405 18.951468 3.1054115 0.8587105 -6.512841 -1.5326924 0.014531262 14.238207 -2.442294 3.2728746 10.75726 0.30848402 2.332986 -15.991836 -12.2128725 7.721062 -14.182772 -18.298573 -7.5018573 0.34964788 0.4385841 3.0026817 -1.2342033 11.363197 -1.3982129 -6.1011305 3.7335756 5.1794167 22.05205 -3.5157385 -1.0447754 -11.834071 1.7169507 -2.3386235 -6.399361 -4.8971834 7.3944283 -2.1957343 2.3389053 -1.1441745 -4.660787 -7.4945025 16.636 8.548882 3.5952945 3.2720723 -2.9757314 16.453487 10.407342 -22.214985 -4.13079 -0.748453 -6.802657 -6.163201 -6.4425917 -1.7142867 1.6568904 -7.706754 6.563381 1.4494362 14.572404 -7.232039 -1.6525273 4.6092124 10.948372 5.124388 30.827532 3.0314655 -1.011528 -15.648264 -2.839308 -3.2873733 -5.8473787 -11.1509695 -7.7318473 1.6655532 14.044037 -17.263477 -12.74734 -10.200218 17.562029 -1.3591294 18.157692 -1.6976242 27.064276 -6.5270534 -0.31291127 -27.600632 -1.4341295 5.876183 7.5357656 12.093683	3-oxodeoxycholoyl-CoA(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxodeoxycholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxodeoxycholoyl-CoA.
56927910	8.752455 25.908628 5.4649115 -10.341104 6.067115 -27.243765 -7.5678306 15.858666 -2.5595088 18.883059 24.770538 -18.266209 3.1333094 9.795733 7.2323513 -10.457449 11.738426 5.134761 -41.331398 15.193454 -18.933165 -17.52272 -17.573507 -23.401587 -19.869804 11.637773 5.37152 26.619955 -11.102561 -17.954819 0.2465136 -4.3103313 0.5871246 18.676794 29.826492 13.55964 3.450019 26.591541 0.00039144605 7.3973947 -9.897598 -7.9602823 -6.875286 -9.161532 -25.900515 2.4977036 6.9181957 1.8996413 -4.503272 13.230835 26.4325 4.6330905 18.356964 15.99403 19.877129 -10.70397 1.1306398 -0.09133029 -7.3041506 -16.759071 4.6579995 -20.312637 10.141742 27.198553 -1.5858619 -0.056375585 6.530751 1.0584061 9.397273 -4.6719904 3.9001966 4.918614 -23.757833 11.012396 -1.199964 6.3388906 -19.446949 16.719349 9.311062 7.856053 -11.610188 -8.0089655 1.9685537 18.5061 3.3851874 -2.8820705 11.229481 5.8138385 25.072428 -18.145948 -2.25709 1.3837347 15.149731 0.69821453 -7.73187 -2.067162 13.649601 -1.7503289 8.495564 7.3270206 13.517064 10.625645 -16.152245 -2.3244548 -7.9814367 3.3230438 1.748893 1.1521522 11.978025 27.890467 -21.418148 -1.9868028 -21.129316 -6.9370017 12.219672 -0.85021245 -9.735287 8.482649 18.79964 21.261705 29.166735 -0.2940849 -21.588776 0.538036 19.020374 -37.464905 35.165085 25.818151 -8.064186 29.800589 21.571379 -6.4791765 -20.7869 21.109407 33.366207 -3.8595164 11.140786 0.5299358 35.699715 19.867428 -4.3578916 -4.910817 7.552273 19.801262 34.053085 -35.265167 -10.599847 34.465027 -30.976469 3.142958 15.370142 -1.4908295 -31.518278 6.370485 -10.460015 7.653701 19.30208 27.877071 35.981552 -14.670692 -22.83957 6.0571632 -23.569397 -13.780399 17.020542 -9.101302 30.953966 20.767992 -18.01131 3.0273554 7.3336296 17.508177 11.392052 -3.3921046 1.2514024 -4.0103297 34.046215 10.874762 -9.084839 -8.449498 1.5347468 -0.054922238 -9.678824 -1.9091939 22.183798 4.1542373 -4.610984 -6.265977 6.681852 4.378351 16.22228 20.673534 3.7327278 -6.51398 -2.2366362 12.669712 7.402668 0.5771046 2.873834 0.7179459 -8.180885 -8.733446 14.301055 14.9239 6.1783056 -1.8059236 2.7415419 -7.8819914 13.670556 10.375142 0.36622804 7.127368 7.153968 -5.4597034 4.4397545 8.462 -4.7946205 2.5204163 18.0101 -5.690968 -7.485731 0.05119443 -13.246057 11.248147 -30.609936 -5.2084327 -13.116541 -0.42733178 -2.5056336 3.0344996 3.9570942 13.425685 -8.001937 -9.712526 1.1344618 2.3460238 26.66061 -6.103772 -10.27987 -9.927192 3.2984223 -1.3671958 0.50572646 -6.901093 11.363044 2.652443 -0.091242135 -8.932858 -7.297381 10.444055 21.40493 8.636944 4.2012672 2.5724463 1.6021051 3.181034 12.589044 -23.31834 -13.71283 -7.914766 0.6164341 -13.182406 -8.176404 -6.187768 8.901218 -2.3873286 14.285064 -1.7601889 16.282024 -8.4947 -5.104072 3.6465628 12.06267 -0.59695077 18.980055 17.788708 -4.71265 -11.665203 7.7202864 -2.507496 -4.540918 -1.0506744 -11.516637 2.0877388 18.622995 -2.337591 1.3899595 -10.964776 14.988534 2.0168483 17.634789 -2.7705412 18.973074 -6.0512147 6.922275 -17.83625 0.8981215 9.214219 6.946477 8.633959	(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z)-docosatetraenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA(4-).
73416021	-5.1647067 4.723357 -1.3696886 -8.362465 0.1871721 -12.564336 -5.6387196 2.667279 -6.686659 1.1180253 14.109973 -15.485282 0.18429062 10.485579 9.497613 -0.57838094 0.28660968 -3.2544668 -19.09743 7.9145555 -11.4191475 -11.5284605 0.081261516 -10.36541 -1.3096068 2.0110722 1.6263084 11.455811 -7.1338873 -5.364324 0.5815626 -5.1539035 0.21829551 10.45975 3.1383243 9.527741 -1.0451477 4.719351 -3.786141 -0.6681181 -5.3093514 -1.3771381 -2.1225789 -7.1072226 -2.1340878 -2.6576028 11.245518 -3.4136517 1.956527 17.647966 8.39709 4.0970373 3.667174 3.2157335 -0.4649555 5.3961267 -3.8404841 2.0512486 -1.9465947 -4.6793485 -4.710528 -6.81646 5.152466 5.6528134 -1.6567602 -2.2879531 5.137916 1.2948201 -2.4977424 4.4348717 5.528201 6.7395034 -5.4581137 1.4550035 -6.81205 -5.0800753 -9.8041115 13.293066 10.859284 13.772783 0.07269946 -3.1143842 -2.3936124 3.2901642 2.8686943 -6.342373 0.14683615 -0.8870045 18.92428 -2.919434 -3.8757246 -9.943905 -4.0125494 3.2223322 2.8232543 6.4754934 3.194026 2.8954287 -9.007783 5.025588 2.2946672 -7.7504563 -11.668476 -3.398391 5.632423 -0.93868756 -7.4127965 -2.3829918 1.4295559 0.7338282 -11.072358 -9.18546 -5.252381 -0.234986 8.2019415 -5.6117506 2.5360417 2.112706 -1.6945738 12.507114 5.103344 1.0004431 -9.0253 -4.17143 9.086643 -9.1464615 10.280487 10.534922 -6.1689897 1.7640136 7.631747 -1.6476607 -11.494414 1.226373 9.752338 1.5258648 -3.4569533 -4.006694 11.392223 4.4850445 -9.857305 -3.552216 -3.865398 4.6760664 15.341607 -15.764955 -4.1611705 2.7900517 -9.533204 2.4919424 9.22055 -5.442228 -17.270985 5.6504173 -2.4544768 3.0549855 8.836596 2.7937982 1.5696086 -11.036444 -2.2115624 -0.9925696 -4.2383475 -6.869104 8.806927 -2.5025077 14.046092 4.8416758 -0.55324215 -6.756465 -2.2407634 5.633609 8.202268 -3.1262546 -0.7724767 -2.5895991 10.1775675 7.1952505 -10.577967 -4.511308 3.7601888 0.7211876 -11.349102 0.5782682 7.922858 2.197406 -3.8346667 4.5211887 1.1107655 7.3091397 7.2740936 5.428751 1.9454148 -1.4138712 -5.91932 -2.1933444 7.2907104 0.38038608 -0.19044238 -3.792992 1.3230159 -9.215284 8.233378 6.0435743 -2.1019516 -3.3286695 -3.0567558 -0.9892197 5.3418036 4.194014 0.66460013 4.523298 -1.7055042 0.03929703 2.6111023 3.4915214 -2.6573455 5.6334133 -1.1216924 -3.447593 1.3575268 -7.2518096 -7.6453233 -0.093231745 -12.338567 -2.1364183 5.0551844 0.69222707 -3.394115 0.2718147 3.8667047 14.249075 -0.031787828 -3.9023943 0.52375615 -0.69173497 0.7716617 2.9283817 -0.7918743 -4.355319 0.56589645 -0.3595131 -0.018234117 -1.7832216 5.2348084 0.2595767 -0.46303722 -3.062593 -4.5705276 3.2045367 3.7212 11.171907 4.0787196 4.8550167 -8.106147 -3.471247 4.9119453 -5.1499634 1.4260001 -2.1864924 1.8385204 -5.3475037 -4.5827775 5.1473627 -6.4320545 1.9831553 4.6109858 2.1358523 4.713072 4.4977365 2.896562 -6.9745884 -4.8047 11.092089 16.866364 -2.6686964 5.1434364 3.67866 4.676529 -1.9818782 -11.364019 -7.300212 -5.787158 10.50631 16.98396 -6.0709076 2.933337 2.40738 12.915385 1.4936025 6.876258 -1.6770954 11.223498 -9.779527 -2.4988236 -13.011782 -0.79438764 -1.9117224 4.554413 3.6164339	(R)-orciprenaline sulfate is an alkylammonium sulfate obtained by combining (R)-orciprenaline and sulfuric acid in a 2:1 ratio. It contains a (R)-orciprenaline(1+). It is an enantiomer of a (S)-orciprenaline sulfate.
441345	3.2977457 9.0346 -3.8694584 -4.2089057 -1.563517 -4.026401 -9.723584 6.7884135 -4.3000937 2.786071 6.611411 -7.836216 -2.245464 12.103009 2.0969856 -2.57224 9.136513 1.8060445 -9.522025 5.0131316 -5.447317 -0.10531065 -4.8282557 -7.2692227 0.01275713 -1.4214078 -0.54488254 11.592789 -4.287649 -5.050443 -0.49185383 -0.30083135 2.825192 4.81263 3.228845 3.4129367 3.1828458 4.482688 -0.98096764 -1.3530449 -4.4955797 1.6399733 4.553382 -6.081744 -2.458094 -1.0590464 8.249386 -5.041965 -0.95569336 3.5928311 8.444278 0.2976213 1.8691692 3.5096684 -3.5391436 0.08680929 -2.8386047 -5.4598346 -5.8347926 -0.37932977 2.2555091 -2.8493323 -2.1967165 4.7633567 -0.85998076 4.6788454 -1.5223943 2.5099576 0.71201247 3.1207337 0.41870847 0.5521263 -2.991831 -0.18466698 -1.432238 -2.604439 -3.1054258 14.003148 8.872623 10.766368 -3.1420622 -6.836365 1.7627261 3.8332343 0.5160552 -4.3126073 1.5009271 -2.4154139 14.496035 -5.370086 -1.928935 -7.642898 -1.578196 1.7112443 -2.2799907 3.9616091 -1.9339027 -1.7782053 -6.472155 2.7045758 -3.23948 -7.681656 -7.844231 -3.6354465 3.7747345 2.4339058 0.6352113 -6.3150587 1.6260422 1.7436137 -3.4868119 -2.028347 -5.0940094 -0.283377 10.777319 -6.0276394 1.5316539 0.8089061 4.1331577 9.727454 1.483953 0.28369883 -7.6687093 -1.8484102 9.104068 -9.955083 8.182455 6.0794086 0.80063856 4.6782074 7.6093283 0.9961499 -12.730576 7.348032 11.232213 4.6002064 -2.4084034 -4.7672043 2.3346293 9.642162 -2.6942303 -1.1287113 -1.183082 7.3734045 11.2195 -6.7520504 -3.8977325 6.8367867 -6.527385 1.8115528 8.702731 -4.5437937 -12.117153 2.362929 -3.985623 0.3686171 4.8470826 1.816284 4.0131636 -9.232709 -3.941391 -1.2390856 -9.097527 -5.8604026 5.426364 -5.4598246 13.704815 7.2723937 -3.5027063 -3.6168232 -1.322301 0.79562885 8.28845 -2.3712387 1.729184 -2.6146076 3.9159975 1.9059453 -8.932451 -1.0606202 8.696099 -1.3880726 -7.9593563 -0.5671243 4.0667043 0.9002664 -5.4705625 5.3376594 -2.217039 1.3873599 9.616554 -0.37630162 2.18607 -1.953135 -8.226872 -2.9186478 2.410308 -0.42106062 -1.6740652 0.38593113 0.7180366 -9.716379 1.2671442 5.1695476 1.5067114 3.3668673 2.3771806 -1.8391044 5.352863 6.1441603 -1.342727 5.2023005 1.9405395 1.1815127 6.9237366 0.6980235 -1.953029 -0.16396588 -1.7103355 -1.5551331 3.9939587 -9.138274 -8.2135 -6.3165455 -8.876942 -1.7321275 6.8559103 -4.0297356 2.219795 -3.3437147 0.82115287 7.4275565 3.58775 -1.4096196 -2.8069263 1.3976425 -1.1648984 0.95336723 0.43635 -2.6367528 0.5373143 -8.778647 -8.325511 0.42833596 -2.7884715 -3.3046718 6.5749736 1.5339439 -7.549614 2.8870735 5.7256722 6.499487 8.830882 -2.3639588 -6.1740503 1.5673292 6.153958 -8.069478 1.7830219 -11.042592 -2.7610486 -2.2556593 -7.0021834 4.7857513 -7.1429634 -1.9853392 -3.909831 -1.3784868 2.5397398 7.071672 3.6486902 -2.3680205 1.4696858 10.5865555 13.666536 -5.256041 -0.36510316 1.9337034 -2.913957 -2.8614855 -11.916867 -9.445125 -7.9148545 6.0297737 4.333068 -5.1338124 4.7979617 -2.762764 6.1366587 0.8661322 1.7956921 1.0497705 9.834714 -3.2976184 3.7281823 -7.2362037 2.2867131 -0.60608995 -1.4250306 6.751924	Flavoxate hydrochloride is the hydrochloride salt of flavoxate. It has a role as a muscarinic antagonist, an antispasmodic drug and a parasympatholytic. It contains a flavoxate(1+).
441124	0.4496141 5.405747 -4.9779215 -2.3518307 -0.9684442 -6.6397524 -5.377696 2.2402127 -3.9453254 4.055607 3.5503638 -9.387572 -0.49548995 0.7424404 -2.2269518 -1.6969105 2.3772583 -1.0898854 -7.968933 3.6875544 -4.335626 -1.0820656 -4.071569 -5.1866264 -1.2478417 0.6363041 0.064863406 5.2965484 -4.18514 -5.007245 -0.58918244 -0.9871073 0.04510905 5.17491 2.970633 0.8965184 -3.4086876 2.054883 -0.20761283 3.9171517 -4.3340707 0.34364843 -0.9750776 0.12641364 -5.773826 -0.9564031 -0.022353947 -1.0435876 -3.488817 2.365608 2.904757 0.9235583 0.3167317 2.083482 1.0363321 0.7172432 -0.63449675 -0.31358603 -2.5058799 -2.9514897 1.5532014 -3.6035342 2.3744514 3.7153153 -2.5077024 2.9392946 3.6543853 2.8000605 -1.5364773 2.4491417 3.0851557 3.119479 -4.4951787 -0.6185581 -1.3584841 -2.976928 -1.5255922 2.3875854 3.4398 6.4293084 -4.5215483 -4.8068037 -3.8514824 6.4296927 2.2625697 -4.9587455 0.6121674 2.6233144 7.9620347 -2.120087 -1.0168643 -0.6265948 -2.8225265 2.4198124 -2.9812086 2.7272227 -2.0841181 -2.972402 -2.1973112 2.1716855 2.52052 -0.35849446 -5.037406 -2.258182 2.24452 -1.9042209 -0.6991329 0.33365333 -2.4853067 3.6915684 -2.8754096 -0.9621782 -3.357117 0.7323306 4.4879127 -3.1900969 0.79784584 0.98213917 2.4127264 4.2491827 0.44605806 -0.138293 -4.236649 0.022443473 0.67327255 -2.6755872 6.936826 7.895817 0.24268034 2.3371954 5.7905226 0.19714892 -3.8547568 4.380829 4.0258975 -2.7273545 0.08185569 2.177435 7.6052523 0.7729777 -1.5892751 -2.0558503 2.1145966 3.7298589 6.0363674 -3.7698393 -3.776827 6.463307 -3.7373543 0.30403274 1.4499868 -0.774738 -2.9115808 0.18695867 0.641238 0.16606328 5.074293 3.8360555 4.4871507 -1.1277813 -5.201326 -0.38755882 -4.0132546 -3.2542922 0.7867203 -4.4055104 8.917874 1.7362901 -2.0287457 -1.2743902 -2.7708242 2.437132 3.1523979 -0.051643662 -0.14715777 -1.8173702 5.0350933 5.120274 -4.8947268 -5.3233876 2.5992124 -1.1886628 -4.9907045 -0.7536917 4.488627 1.3228565 -1.0727888 -0.4657614 3.4972088 3.8162086 7.6861296 4.006045 2.9248915 -2.0027056 -4.55259 2.8324912 2.768711 1.0951635 1.3905792 -1.0971167 -2.1745577 -3.035951 1.198059 2.8519335 1.6304915 0.25338697 2.3021789 0.21943715 3.0833151 2.9084985 1.5125644 1.0099491 1.3871479 -0.027662456 3.0502145 1.5101423 -2.0963962 -2.4354177 1.871938 0.07118626 1.223526 -2.6074815 -2.1170082 1.416374 -7.4126573 0.4487977 -2.132636 -2.3572834 -5.642187 2.4145422 -0.9476526 0.5050292 -2.755502 -0.076145545 1.4064003 2.2514033 2.6701655 -0.49953547 0.18564802 -2.2392406 0.071538925 -2.2124422 -2.0945244 0.5818846 -0.32291 -2.8571272 1.5518744 0.19474673 -0.9959954 2.1768177 6.5128956 1.5399783 -0.77080965 4.085308 -1.5407748 2.999416 3.3122685 -4.7885365 0.3412083 -0.8723934 0.9687576 -3.5527797 -2.1517522 -0.99535996 -0.647285 -0.30317387 1.1899252 2.5416024 3.627014 -0.68220437 -2.4885669 -0.14656344 0.27171093 2.8481216 3.8118682 0.5618824 -1.0708816 -1.578036 -2.2199636 -1.3631492 -4.442972 -3.0910413 -0.613731 -0.71840847 4.9345765 -2.7447186 -0.32282522 0.21529302 1.6879528 -0.4163188 3.507886 -3.4820447 4.6896224 -3.396177 -0.09150283 -6.0102525 0.8744212 0.34198886 1.9377677 3.7758498	Amidinoproclavaminic acid is a member of guanidines, a L-arginine derivative, a beta-lactam, a monocarboxylic acid and a secondary alcohol. It derives from a proclavaminic acid. It is a tautomer of an amidinoproclavaminic acid zwitterion.
10350317	7.1874385 11.728897 5.1410704 -13.2123165 5.9407597 -10.975582 -6.4854703 10.752639 -10.0125475 9.136895 16.240025 -14.391392 5.459354 -0.49265218 -1.1963052 -9.988668 -0.37713617 12.479095 -23.226109 0.53198874 -8.776818 -8.448246 -0.33272696 -22.340523 -9.798544 14.378002 -0.24405909 21.768724 -12.466429 -14.423881 0.5778833 -10.988571 -4.370417 11.007464 18.631609 13.163822 -7.598938 29.293398 -3.1335256 12.569929 -4.701488 -16.206469 -4.278525 -7.812501 -22.189789 2.9128962 -0.42544755 4.49384 -2.1730902 8.51226 17.76503 5.486377 14.810221 8.7333355 12.054707 -16.271334 1.3829885 -2.8173232 -2.133765 -9.227914 -1.660696 -21.32745 2.8977885 25.208185 9.975637 3.483608 1.2832183 -4.5110183 11.6721 -7.809797 0.6222544 -0.75292385 -12.053209 12.003527 -3.1102874 4.2734327 -8.799417 13.483493 5.2577977 6.2911153 -12.178146 -1.8821354 0.49809223 13.842851 2.6101432 -0.49385667 8.53329 7.6353226 25.918297 -12.89008 2.4971647 11.149203 15.363711 -4.1917973 -3.2890582 -0.62119806 7.9791403 -0.8037378 12.72789 13.510193 11.671413 9.071222 -9.1738205 -1.5860568 -21.414787 8.928948 3.3967242 -3.4861765 9.857594 21.356272 -12.160666 7.1853943 -21.15643 -4.0940704 5.0412793 6.0933065 -6.677589 7.9621043 12.670863 17.654453 26.722017 4.2578444 -11.240972 0.16074967 10.518693 -39.364376 20.202549 27.196224 1.019434 18.9309 23.006493 -15.249163 -9.991105 9.268506 16.360003 -3.125089 9.839813 5.5321765 28.928791 3.764223 -13.029156 2.8942845 0.6560552 9.098237 24.560452 -32.057453 -6.5887823 24.624254 -19.591244 1.6022785 6.4299116 0.22078136 -20.125496 4.5908093 -9.89242 9.218142 9.675572 23.161364 33.258636 -3.9727285 -21.92622 9.160071 -12.861021 -15.318607 18.126925 -0.53070456 11.086599 21.555004 -11.695151 16.10773 12.96865 20.953217 -1.5682335 4.410697 -4.6160507 -1.3601999 32.311665 9.630896 -21.007198 -23.566877 2.6754138 4.769065 -10.600908 -2.4681563 14.8719225 9.011798 -7.1839237 2.694637 8.875894 15.9733 7.183695 29.73017 -3.2339754 -3.4394186 0.19241387 2.5052838 4.769223 13.457833 8.529633 4.6391892 -14.712335 -1.8553069 7.238241 6.0880113 7.156782 -10.890338 1.7354319 -1.3278947 3.5949585 3.5841553 -10.747183 -1.3973117 8.800439 -18.42423 -1.210175 -1.6033359 -9.5145445 -2.175258 21.931889 -6.4639664 -7.4651318 14.40567 -12.391774 8.802939 -36.101665 2.437821 -12.419589 -0.24212405 -9.6388035 12.391496 6.1362176 7.2630205 -9.486716 -12.609622 5.03765 1.634496 25.219135 -2.6881285 -12.206271 -2.0383103 -2.3948567 -3.224065 7.314623 -7.5246334 6.8985205 6.6423745 2.5610514 -2.6325014 -6.2246795 17.477573 11.181904 1.2343459 -0.07096283 2.2050438 4.299052 -5.3646708 13.4029 -15.143353 -13.438884 -9.94181 6.9115787 -11.85635 -2.338151 -10.875086 15.895297 0.19604778 2.788509 -11.7249975 15.502043 -7.511414 -11.25948 -5.607001 6.316192 4.140866 4.8830843 25.640636 -6.6507235 -10.365892 14.727151 -9.094676 -8.039823 -1.3706319 -9.587379 -3.1362472 17.341974 9.3309965 5.9358563 -7.08107 12.247957 10.422356 17.937197 6.8140035 12.761608 -3.7205637 11.669828 -13.175554 5.4081006 4.403853 7.5846395 11.126238	1,2-dioleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:2 in which the phosphatidyl acyl groups at positions 1 and 2 are both oleoyl. It is a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine and a 1,2-di-octadecenoyl-sn-glycero-3-phosphocholine. It derives from an oleic acid. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phosphocholine(1+).
4632	-2.2523258 3.8621953 -1.0949186 -2.8370485 0.64872295 -6.735742 -5.0224786 2.316037 -3.1163704 1.4535154 5.1650047 -5.0184197 1.119431 6.1405725 4.3602886 -0.886247 2.4153523 0.8677206 -7.1995697 3.9902337 -3.0856276 -1.413421 1.4812541 -5.9026613 1.2896763 -1.6044331 -0.97061014 6.0202394 -1.893982 -3.4745967 -1.1790819 -1.8488567 2.8485703 2.774846 -1.1597713 3.9990797 2.722017 2.052603 0.05938285 0.36343828 -2.6368968 3.0656059 0.86932343 -4.609864 -0.98848855 -3.1527545 6.0792627 -3.2545884 -0.5404954 3.3181179 6.31382 -0.14301166 2.3078208 2.4254723 -1.8348277 -0.75122863 -3.8896306 -4.9720654 -3.8561506 0.00464198 -1.1309294 -0.3470375 -1.3787824 1.3926916 -0.8173024 0.771338 -0.6412948 -0.34775633 -0.6045199 3.2354364 0.8260124 2.1054418 -1.8781315 1.7642419 -2.1441302 -1.9983943 -5.224803 5.0956955 4.8179226 6.3362303 1.9516134 -3.7392855 0.7116224 -0.373382 -1.4278011 -2.0492907 0.063770264 -2.9199076 6.3240433 -0.7073822 -1.4863422 -5.2844934 0.5744786 1.9392778 1.5602417 0.9038454 1.3110609 -0.6042893 -5.6748214 -0.9619125 -2.0859957 -3.2682476 -4.549968 -2.5183446 3.0396974 1.5041578 -0.18449233 -5.7036943 1.6101272 0.8815039 -1.2233375 -4.1155972 -4.3035274 -1.2369714 4.9523177 -2.4739056 3.8257852 1.1761752 0.35602713 3.63627 1.3172241 -1.2594976 -3.5488257 -1.3807096 6.7189846 -5.383741 3.6475592 4.161864 -0.52265745 0.6251935 4.1778274 0.6044275 -6.8623013 1.2115422 4.7893796 3.747053 -3.0475688 -4.29512 0.64986783 4.5971274 -2.3966527 -0.411101 -1.4110532 2.4483445 8.572635 -5.9579124 -0.7513024 0.32481104 -4.2365966 2.4537373 7.7845364 -4.2876506 -10.366453 2.2485375 -1.1669668 1.3162105 3.4181256 -1.0876157 1.0356873 -6.8110814 -1.995065 -0.9208008 -1.9622008 -1.6684539 5.6046977 -3.0732245 8.680222 4.017529 -3.8315628 -3.5108788 0.21139045 -1.0579497 5.2362323 -0.40352717 3.5028605 -3.0221632 3.567011 0.44311684 -4.9419336 -0.13620134 6.7988186 -0.35684428 -5.4478073 -1.7442691 3.312873 -0.49652183 -6.9271736 2.678808 -1.8852375 0.9329952 4.9132366 -2.5625188 0.25198114 -1.8672597 -5.728667 -1.7260766 3.6953201 -0.5818982 -0.90153235 -0.75064164 -0.11898799 -7.3306313 1.3348343 2.7387764 0.17151527 0.18054497 0.67635983 -1.3230529 5.2861266 3.0784318 -1.6383007 5.774256 1.2795814 0.34440058 4.576712 0.7233733 -2.934947 2.9505715 0.41723987 -3.1870842 2.9489765 -5.8409495 -5.876037 -2.162599 -6.54752 0.520116 5.393475 -1.2712741 0.75141025 -3.033356 2.710721 8.3137245 0.6719452 -2.1776774 -2.28712 0.7143685 -2.8611844 -0.06263463 0.48478636 -1.1957612 0.11434823 -2.9131162 -2.5086088 0.3556372 -1.3547467 -2.8635495 3.0669496 0.31472474 -3.5656533 2.5217376 1.1960069 5.422965 3.6631851 -1.0962965 -4.1429057 0.18072404 1.8990932 -3.495417 1.1404701 -4.8484726 -1.5450585 -2.9822905 -4.9573545 2.2297597 -5.3949213 -1.2104498 -2.0853026 1.259242 0.4017959 3.5191944 2.4394836 -2.6030853 1.6404731 7.5373554 7.448025 -4.130105 2.77901 4.662496 0.5646992 -0.26274133 -6.755044 -5.954491 -5.0976405 5.0554266 3.1215215 -2.7572446 4.90794 -0.7958915 3.6823623 -0.81505036 1.8664944 1.6089095 5.130878 -2.341567 1.8814853 -3.0277972 1.5434465 -0.47838145 1.3806611 4.883843	Oxybenzone is a hydroxybenzophenone that is benzophenone which is substituted at the 2- and 4-positions of one of the benzene rings by hydroxy and methoxy groups respectively. It has a role as a dermatologic drug, a protective agent, an ultraviolet filter, a xenobiotic and an environmental contaminant. It is a hydroxybenzophenone and a monomethoxybenzene.
7016106	-0.17897078 2.6501405 -0.91256404 -4.635785 0.5954606 -5.6844378 -0.85537726 3.1447093 -2.6009543 0.69885236 1.9587969 -5.7339773 -0.4782913 -2.005498 -2.4781697 -2.0533805 -1.4504744 -0.64794576 -5.845865 2.22516 -4.572179 -3.817367 -2.3523524 -4.9847803 -1.83193 2.1329498 1.4117723 2.3746078 -2.4834542 -4.4061747 0.70781946 -2.123199 0.496239 4.5089016 2.8669589 2.9639328 -2.3352678 3.809627 -0.27137 5.770392 -1.5790702 -1.1962285 -1.5178245 -0.5613382 -6.7545214 -0.013788968 -1.0168583 2.520717 -1.5283904 4.197598 2.8114512 1.8262876 0.23748821 2.635811 2.8686006 -1.034186 3.261309 0.3850596 0.040346052 -3.1529982 -1.3448818 -3.3812706 5.263693 4.591557 -3.23313 3.002013 3.082718 2.4013183 -0.55186594 1.0688515 0.85226643 3.384667 -5.134816 0.4883587 -2.9898558 -0.43550843 -2.5116978 0.8633453 0.98414814 4.7203 -5.799454 -2.2059832 -1.6117867 4.795854 3.1477757 -2.87614 0.25035113 3.2150958 5.276635 -0.17179587 -1.2543817 0.74689615 -1.1576403 2.726064 -1.1669481 1.1496574 0.38908917 -0.6942886 -1.6567805 2.9867525 2.4363763 2.0892062 -2.1787977 -2.1157498 -0.8281776 -1.7659498 -1.1327113 0.6699893 -0.3931566 3.5451274 -3.6721194 -1.9843348 -4.328012 0.71509516 1.1707473 -2.0164733 1.5735584 2.985013 2.0822551 4.4505525 2.6246996 0.42010692 -4.3724275 0.014337048 1.0926008 -4.6486597 6.206909 6.5606194 -0.76337147 1.383534 7.283308 -0.39857462 -3.1900675 4.415615 4.0362926 -1.442167 -1.4582056 0.40320438 8.762668 -0.59066176 -1.4614418 -1.1576874 1.0726782 3.6811063 6.357609 -7.408316 -3.0743003 5.197818 -5.0670075 0.44758314 2.079698 -0.47907043 -2.8721025 2.3348956 -1.2362753 1.2460135 5.4830604 3.5926862 4.8016014 -1.5467724 -5.101104 0.15343969 -2.875059 -4.326899 1.4627141 -3.7365847 7.0182166 3.0912418 -2.4043813 0.50328445 -0.87938523 3.8025684 1.1586684 0.5756095 -0.5318251 -2.6255572 8.400352 5.4437547 -7.6148157 -8.849034 3.5292394 -1.4837699 -3.433809 0.9807182 4.941059 3.2440257 -1.277941 0.20942716 3.3126388 4.1071367 5.2509704 5.183803 1.0983406 -3.297198 -1.8304335 0.9938731 1.3801067 2.9268656 1.7138438 -1.1925998 -4.181914 -2.2580378 1.9431217 3.036469 -0.11521123 -2.1768303 2.606973 1.6925367 2.5291271 2.1120548 0.29190338 0.020170748 0.35900456 -1.5410708 1.2763897 1.951721 -4.6228623 -0.3522367 3.163424 0.03986223 -0.52787006 1.9091471 -2.9858851 2.6896572 -8.063029 0.06761889 -3.4039683 1.3872681 -4.3433003 3.820148 0.1270729 2.5469954 -5.493839 -1.951146 1.5895869 1.9778314 4.4475675 -0.1794917 -0.6082834 0.32777032 0.83627343 0.8206215 0.5443293 0.239144 2.1000283 -2.0969427 -0.3844918 -1.0874126 -2.626877 1.5998715 4.8850155 1.5075172 -1.0156095 2.7538111 -1.5457367 0.049890094 4.0671816 -3.835997 1.0575784 0.05865401 0.8569011 -3.6145577 -0.70857924 -0.55065614 2.9088817 0.29243916 3.3781564 1.28812 4.034761 -2.3663886 -2.2763243 0.09512615 1.9126811 2.1504161 4.239583 0.5856599 -0.7688527 -0.82383645 -0.7465541 -1.1954485 -3.4327817 -1.3358761 -0.27646154 0.6738246 5.389188 -0.9952653 0.616703 1.2038378 2.0916758 -0.52841485 6.9114046 -1.4111323 3.8631043 -2.6342392 -1.2588074 -5.6841984 0.8644958 0.4921081 2.4126625 2.551967	Ala-Lys is a dipeptide obtained by formal condensation of the carboxy group of L-alanine with the alpha-amino group of L-lysine. It has a role as a marine metabolite.
14915	-0.44498217 0.4290318 -1.3281178 0.62185323 -3.1961687 1.4312396 2.277866 0.8294704 -0.43483028 -0.08983488 0.54219115 -0.12600395 1.4455097 -0.99382174 0.22521077 -1.2226055 -0.06221582 -1.0522261 -1.5635998 1.1147133 -1.6771733 -0.6084039 -0.56897736 -0.3412166 -1.8703244 -0.2256239 -0.74845356 0.29113284 0.007234484 -2.293972 -1.6802033 -0.3943141 0.7282735 1.505111 0.79468 -0.07707299 0.4382383 -0.5220026 2.4192252 0.38733622 -0.751882 -0.05751366 0.6469755 -0.61057746 -1.2457322 0.41117585 1.7480891 -0.8985007 -1.4470689 -0.96984357 1.3436239 0.30639905 -0.1063054 0.54487973 0.94368356 1.3731865 -0.67669654 -1.4680121 0.01619827 0.23943831 -0.26874435 0.94024026 -0.3913658 0.582777 -2.3156083 1.7228328 0.9922693 0.21309467 0.50033695 0.15624955 -0.36939296 1.4366379 -0.33136383 -0.20118013 -0.2773617 0.075410634 -1.1707301 0.4898386 0.17991501 1.1832088 -0.8439941 -0.6991601 0.7483889 1.3398889 0.057934985 -0.6948978 -0.20924804 -1.0372611 1.0693947 -0.5878297 -0.21627705 -1.0003325 0.19899581 0.120111965 -0.57922924 0.24449927 1.868034 -1.405657 -1.232294 -0.36533818 0.49035436 -0.38671649 -0.48032814 -0.05760733 0.5211135 -0.6478268 0.45760006 -0.24549006 -1.0275564 1.100611 -0.17133781 0.39964503 -0.15938368 0.52683604 -1.4876415 1.5855758 -0.07611013 -0.43177155 0.83063376 0.2910747 -1.7750198 -0.33123755 -1.3782015 -0.35087362 -1.0447865 -0.70227647 0.656822 1.1283059 0.16253611 -0.13852535 1.7154015 -1.1283716 -1.7968739 0.25233427 0.6756133 -0.40846124 1.24842 -1.0632539 0.99492466 0.43319204 0.85843635 1.3719096 -0.051354084 1.0371172 1.8936063 -0.3304553 -1.8974172 1.4085075 0.45732927 -0.7091959 1.1411657 -0.3684147 -0.50719434 -0.062144488 -0.5687122 0.608485 0.86983377 0.12757722 -0.6491209 -1.0990899 0.17109159 0.23614675 -0.7614536 1.4546146 -0.26682138 -2.8615367 1.8463603 1.243321 -1.7646247 0.8070663 -0.33961946 -0.5031897 0.48676106 0.49824858 1.0108554 0.0067446437 0.6582196 -0.07583073 0.38863897 -0.34428382 -0.04330538 0.14912987 -0.73797524 0.45852247 -0.6135763 1.4216443 -1.6046119 1.1978159 0.057567548 0.07138029 1.5646183 1.3871171 1.2111143 -0.6374601 1.4284331 0.44849268 1.320999 0.51052016 0.80333424 -0.036801383 -0.19477941 -0.89771837 1.5064774 1.2728175 0.14149937 0.19448443 -0.4308918 -0.9118141 -0.41932204 1.1772785 0.17676651 0.89238244 1.0598857 0.14089553 2.1398308 -0.13074833 -1.1396152 1.4015064 0.5386578 2.215928 1.6392715 -1.6720964 0.17999437 0.41137892 -1.9283874 -0.031861566 -0.4522635 -0.8807471 -0.38935193 0.23352598 1.061193 1.776355 0.6347815 0.73763573 0.36105645 0.212163 -0.9571436 1.3395872 0.5240313 0.4291014 0.0055271164 -2.4601865 -1.5637372 0.6578424 -1.3236315 -1.0283303 1.3136009 0.101183414 -2.3720167 -1.2259681 0.4877546 -0.5948639 2.3027828 1.0456694 0.325164 1.2109387 -0.3024615 -0.21318921 -0.22516376 -0.8014971 -0.36874586 0.6003053 -1.317392 0.6873483 0.24213648 -1.314876 -0.1811948 -0.84013057 1.5756192 -0.5652337 -0.96154225 0.82628316 0.07515799 0.31483027 0.59865326 -1.5019166 0.6493713 1.0008647 0.47546607 -1.0766523 0.088789806 -0.76264817 -0.9395628 0.7254847 2.1509004 -1.2582335 -1.2577039 1.0282966 0.22406676 0.99721897 0.89081746 -1.1575055 0.7707561 -0.6449475 1.6331897 0.8042212 0.6202518 0.20360912 -0.89848137 -0.76364803	Chromium trioxide is a chromium oxide composed of a single chromium bound (oxidation state +6) to three oxygens; the acidic anhydride of chromic acid.
3013625	2.7983234 3.2525346 -1.1016172 -2.810028 -0.62069416 -4.7061124 -2.5040092 1.514798 -1.5220026 1.4826062 1.7474343 -3.5805085 -1.523508 -0.71660864 -2.11363 -0.29487577 3.3154106 0.6487972 -1.9065952 3.4285736 -2.6443331 -0.67752093 -4.633117 -3.7688098 -1.299869 0.9499898 1.3127915 4.188738 -1.783963 -1.5597887 0.6105622 0.84165406 0.6238041 3.8917754 2.948575 0.25022492 0.0956045 1.822724 0.74050367 2.3756158 -3.411413 0.6359187 2.4150257 1.4082873 -2.9462545 0.67161745 0.49654192 -0.6143247 -1.1299547 1.1521157 1.4792962 0.5958146 -0.71542937 0.6208286 0.0657253 1.2614852 1.237741 0.7525321 -1.5981104 -1.6491941 1.1663579 -1.6954865 1.4581206 3.0905743 -3.102743 1.1863465 0.40816748 1.446915 0.83889216 1.3545834 0.40810648 2.6258214 -2.8217413 -0.94771266 -0.45735228 -2.3492446 -1.7323817 2.8641937 1.8620346 3.7631798 -3.9558961 -3.3421893 -1.6954219 4.6947308 3.0787253 -3.9076405 -0.09609096 1.1232302 4.8732953 -1.9113309 -0.55869406 -0.3777352 -2.254287 3.50649 -2.4782085 1.840253 -1.3137577 -1.5152186 -1.6136492 0.48629373 1.3542962 -2.217242 -3.5497863 -0.6774555 0.71754926 -0.06302797 -2.896539 -2.344316 -1.8545634 4.279397 -1.4175072 -0.33321753 -0.24559356 1.3639587 3.5779984 -3.915215 0.47155368 2.024079 2.4631906 3.1661599 0.24645811 0.24698126 -2.3959937 -0.12044927 1.7633717 -3.5122485 5.7259045 3.2438126 -0.18416458 2.2469165 2.6954994 0.9078131 -4.75011 4.65018 4.784126 0.4003052 1.4241171 1.6737021 5.2666893 2.1492765 -0.4372305 -1.1315706 2.0328462 2.7103307 3.2901847 -3.6050825 -3.6058574 6.0815077 -2.3438067 1.6002245 0.8159765 0.743906 0.076432124 -0.68136317 -0.6464498 0.63143957 3.9623456 2.1761584 3.3971605 -1.1623137 -5.3603826 -1.1742145 -4.5595727 -2.0513659 -2.1846118 -5.0058045 7.606519 2.4150255 -2.2942863 -1.007634 -1.9633067 -0.032221496 3.3183358 -0.16180153 0.082707755 -0.89909184 2.02771 4.3467636 -4.191847 -1.7241457 2.5561068 0.1402842 -2.8834076 0.73006624 3.14858 0.80979776 0.28496528 -0.54713255 0.12400699 2.3412738 5.3359494 1.5111642 2.9436824 -2.066185 -2.8863885 1.1653646 1.2490909 0.6761066 1.0282716 0.35740262 -0.05523979 -0.9992995 1.1429211 2.871518 0.5133072 1.4275066 2.5568585 1.9001075 0.17909124 4.356632 1.4549253 -0.87381876 -0.7197819 -0.08185847 3.0129251 1.4026146 -1.816349 -3.9359477 -0.48602667 1.1430173 2.5812566 -0.14385363 -2.5309012 -0.45178503 -2.6554003 -1.8189946 -2.3132477 0.2606268 -2.9287572 2.1860561 -1.3295397 -0.12817213 -2.3296487 -0.21772194 1.4557589 3.4484394 1.8887995 0.7156671 -0.374632 -0.7466941 0.036311954 -1.2343147 -3.0737545 1.2924572 -2.0701704 -2.6972318 0.5206702 1.5544865 -2.959257 -0.14880651 5.2959547 1.83971 0.22940814 0.2583502 -0.97843695 2.3657837 2.5642233 -3.9601665 1.1561943 -1.9457469 -1.8948514 -1.8289945 -1.0075432 0.3548267 -0.47445703 -1.181173 1.1511608 0.41955492 3.262944 -0.02955088 -1.6095483 1.3311405 1.4971955 2.0052452 4.0714955 -1.3298537 -2.7478642 -3.1207557 -3.9451993 -1.0816519 -3.2181728 -1.1273308 -0.2952286 -1.3109426 0.849186 -2.8216498 -0.08188115 -0.5698118 1.6930888 -1.4764242 4.074287 -2.749646 4.0883465 -0.75677556 -1.0875287 -5.431319 -0.034817085 -1.442326 1.3950907 2.815876	Gly-Pro is a dipeptide consisting of L-proline having a glycyl residue attached to its alpha-amino group. It has a role as a metabolite. It derives from a glycine and a L-proline. It is a tautomer of a Gly-Pro zwitterion.
91855584	-2.1415658 5.7325587 2.8643577 -0.0075678937 0.2597891 -15.910664 1.7442669 -1.3687952 9.886561 3.077307 -1.3954644 -4.28551 -8.561263 7.5693817 4.1598706 -0.91398656 4.832706 -6.6453137 -19.856472 8.586228 -4.6319942 -12.239353 -8.108554 -3.2653232 -7.451216 2.38721 0.88083446 4.4230533 1.9037997 -4.4111433 1.8847693 -0.8487171 2.3257952 6.847143 14.332862 -0.49698788 -4.108008 7.2991605 1.2050693 -0.0902935 -9.43328 2.3817832 -1.7830689 0.69406337 -2.0482051 0.020169288 -0.7633097 4.9739304 -0.2863653 16.601706 4.99568 -2.291647 7.808334 -0.59156525 11.877016 1.086219 -3.6905894 7.6389885 -2.7648547 -0.8725941 3.125284 -5.8152423 0.50751036 4.3834224 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199543 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842923 -5.4541607 -12.579928 9.074045 -0.7365627 1.8447189 -6.80175 -5.4346294 -3.796737 2.2235913 3.5902524 -1.2844386 7.326426 1.0961331 5.271621 -2.8911965 -1.0308539 -0.96332484 -0.69311726 1.5473666 -0.8921212 -3.5334797 6.2118125 3.1599338 0.81476295 -3.249807 7.221018 -1.3350321 -10.354689 0.04335823 8.8116045 3.7954543 -0.40315825 2.1368504 1.0661709 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.7472534 -10.765066 5.9618883 -0.73208654 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.523211 -2.7965095 10.92512 10.768888 -6.5255876 0.2416736 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145292 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386452 6.5798945 14.350768 -4.2301726 -13.26875 1.8997383 -5.7168937 -0.27043888 4.017728 -1.5704201 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.4606762 1.2909333 8.137971 8.710623 -1.921868 -0.29101908 -9.155353 1.3946896 -8.078786 -0.42089668 0.32790846 -3.9079823 2.8614955 -6.464813 2.2520626 -1.2114961 4.9758477 4.3531885 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503791 1.6899654 -0.4774994 4.389252 10.120816 4.161597 -0.2979071 -2.4968767 0.65587986 0.19600436 6.1438656 2.0800617 -1.5055803 -6.408725 -2.911956 -4.5650315 6.165231 -0.75674176 1.0560912 3.1372309 -5.600255 -1.9175833 -2.312533 0.45931494 7.398263 -2.7152824 -8.305138 -7.4342337 1.404678 4.4106092 2.2821252 0.8887757 1.8658524 2.83342 2.40277 -2.9423378 0.26587898 8.599747 -0.44456905 -10.286951 -4.891045 -3.9692926 -1.951187 -1.9634635 -0.5530569 7.0604153 2.4884417 1.3616648 -5.3159013 -1.6002141 -2.8324502 2.7711594 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730464 -11.288507 -5.312571 4.022767 -6.888741 -3.7220259 1.6996775 -0.0985015 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.7736871 -0.113977134 0.114183225 0.258599 11.545534 11.1045265 -0.77539456 -5.041757 5.0998735 4.88217 0.50235945 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.2253346 -4.175774 9.6674385 3.4310658 1.9572195 -4.542277 13.503807 -1.3460648 2.4739075 -11.022974 -1.2654358 -3.4645953 5.7101493 2.688315	Alpha-D-Galp-(1->4)-L-Fucp is a disaccharide that is L-fucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactopyranoside. It is a glycoside and an alpha-D-galactoside. It derives from a hydride of a L-fucopyranose.
27767	-2.1758778 3.5563607 -3.0833395 -1.9919872 0.30611578 -5.707342 -6.868529 5.134634 -3.9733047 2.2447743 4.4611316 -5.507946 0.4571011 10.63743 5.0101666 -3.0375376 5.782707 0.61882454 -9.505913 2.6696138 -5.6362686 -0.30914748 1.2577537 -6.5739765 2.7003217 -1.1735587 -1.9675652 8.04512 -2.9056787 -2.8547883 -3.6687496 -1.2356147 5.011261 1.774565 -0.92437536 4.7009206 2.3450794 2.4243357 0.20510538 0.30388603 -1.3423415 1.1858023 1.9617172 -6.2565427 -1.1718941 -0.9831468 9.476592 -3.7901103 0.12660134 1.8552896 4.950073 -0.7145005 3.5670867 5.7553635 -3.8970933 -2.0447357 -4.434839 -7.3416414 -5.779281 -0.17635421 -0.7190028 1.9701625 -1.8293934 0.6020051 -2.2738914 2.641635 -2.731944 1.5700921 -2.05343 2.9205341 -0.23039293 1.8964206 -1.8709888 0.11005773 -1.8409989 -2.392145 -1.9209772 7.0792856 8.031755 8.17883 3.0678828 -3.834447 1.144068 -0.2484861 -3.205596 -0.6690527 2.0669818 -3.0400667 6.1124606 -1.3833196 -1.2402046 -7.3477907 -0.0051369276 0.018978447 0.89359033 2.382652 -1.3060484 0.5477934 -7.395979 0.7625815 -4.389813 -4.307165 -5.6293287 -2.5624814 3.2877243 0.79085636 2.5998218 -5.2829227 3.3242483 -1.3195378 -2.6252687 -3.6622825 -5.7945094 -2.9797118 7.4645286 -5.4626026 4.461899 0.25523615 2.094073 7.697005 1.8698232 -0.8478407 -6.4904814 -1.0569354 9.23515 -7.1055794 2.8718941 4.701338 0.11142931 1.6934876 6.608168 0.47484735 -8.450929 0.3211528 7.633887 3.940681 -4.213574 -7.2432294 -0.5942732 6.775276 -4.1930094 -1.2277244 -1.4714501 5.9301553 9.484535 -4.889091 -0.68331605 0.8202034 -7.038778 1.5397652 10.042385 -6.432387 -14.826306 2.1881266 -2.2517695 -0.49217656 2.8863945 -0.093814015 -0.45988724 -8.755321 -0.35698834 -0.5954801 -3.9425056 -4.5023823 5.4450765 -2.2216015 8.032185 4.35021 -2.6507103 -4.0426936 -2.156426 -1.5577791 6.8839927 -1.654407 4.1776576 -4.7274294 3.5804782 -1.5091527 -6.495262 -0.24328187 10.652496 -0.89118826 -4.5343437 -2.2129068 3.9909236 -0.7907736 -8.601975 3.5599682 -2.6147735 0.31223887 9.420777 -3.0279539 -1.7980707 -2.9690843 -6.405782 -2.3213727 3.330884 -1.3861278 -2.967804 -1.8004215 1.6640948 -11.175732 2.5495503 1.715332 -0.33542717 2.4420288 0.6958144 -2.8814504 7.9190326 2.506741 -3.1296487 9.5637 1.2684873 2.3365374 6.3041186 0.84185326 -2.6338077 3.1659865 -1.5319535 -3.2314463 1.9996369 -9.933718 -6.0811505 -5.234036 -7.821426 0.059483178 8.810987 -3.3589058 2.7641652 -5.1650577 3.4799073 9.707955 3.442792 -1.7388401 -2.9710052 -0.7339227 -2.1042373 0.031256262 3.1177425 -0.537992 1.7537374 -6.369318 -3.6561592 0.3883969 -1.4219099 -1.6135166 4.9941406 1.1551238 -5.968003 2.9977531 2.603958 5.180648 5.901505 -2.3942423 -5.3194704 -0.080379464 4.7531934 -5.343221 2.2783003 -9.137261 -0.2473804 -2.838054 -6.8325787 5.439545 -8.12132 0.019353747 -3.5140636 0.3313048 0.9522432 5.821 4.254739 -2.9217231 2.589836 10.785063 11.401067 -5.057404 3.8552723 7.3767314 -0.05959238 -2.735783 -8.860935 -10.116744 -7.6529117 6.695593 2.9051714 -4.3914027 5.7409234 -0.84701616 5.6776786 -0.93847215 1.98037 2.8915546 7.3357134 -3.6202376 2.5258822 -3.0350597 1.8838631 1.8238745 0.77959085 3.5874712	7-bromomethyl-12-methyltetraphene is a member of the class of tetraphenes that is tetraphene in which the hydrogens at positions 7 and 12 are replaced by bromomethyl and methyl groups, respectively. It has a role as a mutagen. It is a member of tetraphenes and an organobromine compound. It derives from a hydride of a tetraphene.
70680301	3.5707662 9.87444 0.05300486 -0.41106272 1.5008035 -10.860002 -3.6939833 7.581911 7.1830993 4.447665 5.014301 -7.2967434 -2.2491393 10.033346 3.1418786 -1.610649 3.0863028 0.049436167 -15.802477 5.832034 -7.836641 -6.711622 -9.547767 -3.8239121 -7.436168 -0.49668306 -1.8463192 7.044436 -0.66434866 -6.3247805 0.011053652 0.54145795 3.726566 5.3893886 10.207044 1.8196111 1.163221 5.6591835 0.14032903 -3.2781672 -5.1099534 2.1948218 -0.63606346 -3.0761695 -4.6110067 1.2203126 3.7215455 0.071666546 0.5088192 2.3040998 7.6109467 -4.4196754 4.583586 4.448163 4.514957 -3.8695636 -1.5414951 -3.7231858 -6.372595 -4.253279 1.0884457 -1.3293754 1.6622669 4.7511444 -2.7163818 -0.48679787 0.6288241 3.2490847 1.7517276 -0.20990735 0.15144867 1.7916079 -6.961611 0.37853444 -0.8735589 0.063990146 -8.154305 6.922718 4.2841825 3.7327135 -1.7894694 -6.6604795 1.7379624 2.9917393 -2.7890263 -0.6325289 7.645116 1.5595388 5.426636 -5.9555607 -2.0895908 -1.6952069 1.7189932 -1.5763108 -4.3911757 1.8239679 5.8365984 -2.1361 0.82387275 -2.0638893 2.1702535 0.2991122 -8.108519 -0.97409445 3.9397213 -0.8376409 3.4406002 -2.401087 1.7602828 6.289998 -6.6233068 -1.4925413 -0.5126904 -2.632088 11.842772 -2.839807 0.33434173 -0.8534863 9.437292 5.1926174 8.477556 -1.9680755 -15.616947 -1.0570596 7.248724 -8.072301 13.409779 5.2428284 -1.602533 6.992201 3.5318162 2.0902855 -10.494596 8.51324 14.338144 1.898546 6.425013 -2.0267465 8.197645 10.049092 1.9648483 -2.7641268 1.6624553 6.779693 11.3315 -2.6507554 -2.826778 12.436471 -9.506726 1.2441282 7.726874 2.394022 -14.543079 -2.5493286 -1.5157386 1.2868245 10.520815 6.826528 7.005803 -4.9373693 -4.4007044 0.18726107 -11.219215 -3.0254517 1.6427783 -8.296742 14.495185 3.8545973 -6.0375657 -2.1299045 2.7279904 0.7344248 7.65761 -5.747265 1.5863327 -1.9195025 5.897386 1.532582 6.211382 3.4854662 -1.5363286 -0.33187225 -1.608196 -3.0555935 6.05424 -3.8303764 -0.03578508 -2.1119509 1.2014511 -3.2591064 9.000578 3.3015392 -0.32179147 -0.6288565 -5.2943616 3.0646713 -0.32552528 -4.6511307 -3.3144746 -0.98707515 0.20829347 -4.800637 6.0370493 6.713699 4.5458946 4.27172 1.4508924 -4.7160206 6.3358455 6.02219 1.7062076 3.8108006 -0.8762227 5.6801257 0.30583176 4.7548485 3.4755688 4.9658995 1.1451212 -2.4232218 -1.3596789 -12.161617 -3.9458256 2.0169504 -5.5753055 -7.047663 -0.46485505 -5.6581655 2.4274995 -5.253246 -1.1695901 5.1115775 0.9356706 1.201566 -1.6030486 0.44780704 7.2605553 -1.9246426 0.15174924 -2.774191 1.7535725 -6.424899 -3.9703696 -0.9719343 5.2525563 -0.27291113 2.2606902 -1.3099813 0.4765066 -1.6640381 5.2532754 2.3161628 2.8211517 0.410832 -0.17654906 5.477346 0.1565295 -11.4264145 -2.4187999 -2.398798 -2.8452268 -2.3328233 -1.4604406 2.5049453 -1.4177382 -2.1442657 -0.1132784 1.0830456 1.3081895 0.66274047 2.2533398 3.8408868 4.3442135 -1.2644224 11.453641 1.9544653 4.3965373 -5.681576 -0.3893403 1.3402013 1.8720164 -6.0060167 -2.9248638 0.59908116 2.5752304 -8.6284075 -1.5831318 -3.8865209 2.6024575 -3.16173 2.8719008 -1.4329758 8.324181 -4.002619 1.2907591 -5.434469 -2.2030056 2.625018 1.2427104 2.4885328	8-oxo-dAMP(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 8-oxo-dAMP. It is a conjugate base of an 8-oxo-dAMP.
11579160	-1.1293826 1.8952866 -2.0110059 -1.2116429 -1.7926197 -3.1461344 -1.3846936 2.3737447 1.3951126 0.16817482 1.9124153 -3.510123 0.7819683 4.891768 1.0699507 -1.3487225 2.043176 -0.06182216 -5.0137234 1.8047737 -1.5836374 -2.4188056 -0.3334447 -2.6931825 -0.14586107 -1.0100055 0.1243706 3.7397513 -1.2646339 -3.0489717 -0.60086805 -1.2565632 2.327014 3.1156807 1.027572 3.3630872 0.89245915 1.316876 0.5310073 -0.25862604 0.8413197 2.4901402 -0.362982 -3.8885357 -0.46658167 -0.7170697 2.4499166 -0.52128065 0.7318907 2.27912 3.5124 -1.8616412 0.6596875 2.812966 0.51606476 -1.3112055 -1.2871808 -3.3567984 -1.3910046 0.18573694 -0.3899255 0.3822492 -0.050190948 1.0557212 -2.3437986 1.0942141 0.34624532 2.1158307 0.4091099 0.7026277 1.8646673 1.0346076 -2.4072196 -1.1050048 -1.3601524 -1.4462465 -3.353444 2.2301579 3.6795282 3.7371228 0.40807256 -2.7375221 1.0920223 1.475535 -0.31777382 -0.8542434 0.478016 -0.3643751 2.4106884 -1.8303074 -1.9150304 -0.9383186 0.39914003 1.5104382 0.012050003 1.0398933 1.5951254 -0.12441046 -2.203051 -0.7951709 -1.3517017 -2.7230158 -2.9534001 -0.79143316 1.3420371 -0.21185778 0.48470527 -2.6472304 0.21991356 1.4828182 -1.0991322 -1.5613544 -2.3968785 -1.4429994 3.1896157 -1.395976 2.4704518 0.5807996 0.87885356 3.4872172 1.2209146 -0.82029986 -1.914401 -2.0954177 2.8527164 -2.7685666 4.688712 1.8875629 0.48713535 2.6223187 2.8313868 0.86497355 -5.255932 1.4285327 4.5287504 1.4519649 -0.15965897 0.018537909 3.817555 5.4654503 -1.1816496 -2.149689 -1.2778454 2.27664 4.2876086 -3.4582996 -0.64156044 1.4331859 -2.7383766 0.31978565 1.5209424 -0.48954433 -8.10176 0.23114233 0.874372 -1.0939087 2.9236264 0.23585889 1.2376466 -4.0491242 -1.5341907 0.38506442 -2.166339 -2.2110922 2.3052254 -2.5438964 3.6059842 2.4559207 -2.8547792 -0.8517623 -0.1172335 0.37438017 2.6900904 -0.48668665 0.50901735 -1.5944341 2.7545662 2.5965438 -0.01116994 0.8780704 2.084089 -0.3129165 -2.8703525 -0.40640995 1.6808603 -1.6699977 -4.08093 2.4790928 0.21249755 -0.6369333 4.0862293 0.48515427 0.50394535 -0.69705653 -2.0813372 -0.8540682 2.1324403 -1.3147497 -0.91765445 -0.9388135 -0.8487106 -2.938023 0.7702548 2.0141158 -0.6783721 1.796975 1.1651696 -1.7754805 2.827816 1.5006372 0.05112286 3.1939857 1.1302671 0.701759 3.0696406 0.64787763 -0.29464325 1.7553324 -0.3020191 -0.6336706 0.54083335 -2.6174898 -4.120939 -0.8006655 -3.0800555 0.1032292 2.5271835 -1.3765526 0.35040686 -2.7259886 1.1529486 4.340754 0.19708943 -2.0239913 -0.7012378 0.021421097 -0.3087177 -0.22084866 0.5721805 -0.794302 1.5261914 -1.9126467 -1.9658868 0.32269427 -1.0878382 -2.0958261 2.7527075 0.9811099 -1.5416527 0.48125684 2.4612422 2.1942747 1.5836304 0.22088912 -1.9733192 0.75952864 1.2526269 -1.1887102 0.9483141 -2.6528697 -0.3430962 -2.251817 -3.2514005 1.6111435 -4.5845532 1.3332095 -0.7891251 0.2804608 -0.04261051 0.33503035 0.81669503 -1.1449732 0.5880891 4.198083 2.5784764 -2.3256826 1.3234502 2.458048 0.13381231 -0.5685484 -4.5165353 -1.5011184 -1.6964025 2.2286642 1.7110964 -2.2177122 0.32052785 0.4669594 2.6694355 -0.1560357 0.7830844 0.18584971 3.6389005 -2.3189952 -0.025256857 -3.1552188 0.50502306 -0.17774382 0.5016565 2.20872	Streptokordin is a pyridone that is pyridin-2(1H)-one substituted by an acetyl group at position 4 and a methyl group at position 6. It is isolated from the fermentation broth of Streptomyces sp. KORDI-3238 and exhibits moderate cytotoxicity against a number of human cancer cell lines. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It is a pyridone, a methyl ketone and an aromatic ketone.
46891778	7.2190504 12.896599 6.143098 -13.45873 3.9423137 -11.210825 -7.1359453 11.55188 -9.65937 9.17705 16.563005 -13.647413 4.3459225 -5.095237 -2.2424488 -9.184501 -0.19292375 12.914803 -19.463572 -0.019460157 -10.566283 -6.1094575 -0.9170395 -23.085043 -7.8311973 13.351556 0.51230305 18.820818 -12.751617 -11.718354 1.043774 -11.13642 -4.713518 10.719985 17.960983 11.196904 -7.1018047 26.765978 -3.1408148 11.704592 -4.6518383 -17.761078 -3.2692523 -7.9713354 -20.218922 1.3590192 -1.912414 6.3733473 -3.4674659 10.983293 18.422586 6.864051 13.540628 10.945974 10.6542425 -15.676753 1.8079225 -3.297736 -2.3089056 -7.1353774 -2.0559347 -20.437853 2.134828 24.629742 10.314878 2.3966005 1.0011729 -4.4531655 11.429381 -5.7573256 0.82647866 -1.3645356 -11.158721 10.725077 -4.724036 3.246664 -6.633849 13.597559 4.2343087 5.2413435 -12.487483 -3.5453684 1.0704614 13.409734 3.1982784 -0.69037664 8.440406 8.299105 24.549294 -12.494402 4.7772903 11.649119 12.7916355 -3.5714085 -3.3398864 -2.3237355 6.6007547 -1.7239435 12.021415 12.320409 11.754869 9.806747 -10.473105 -2.3744364 -19.050884 8.324057 4.678835 -1.661874 8.148064 19.436821 -10.3007345 6.790225 -18.18047 -2.5086129 4.450831 2.6860898 -6.929911 6.198356 13.448796 16.484165 26.023832 4.882007 -12.55241 -1.3097719 11.027479 -33.8786 18.502274 24.115513 2.0562208 17.07076 22.633642 -13.323473 -9.107738 10.098883 16.244688 -4.420002 9.977138 5.7343197 27.25749 3.33859 -11.48061 1.026129 0.5271934 9.8882 22.806002 -30.478697 -6.738598 24.694786 -18.092234 2.7183251 6.527723 2.1242266 -16.472998 2.8985455 -8.7835865 8.191017 11.79644 22.717411 30.936848 -3.391018 -22.194862 5.768281 -12.321049 -14.121735 16.95786 -0.45879766 12.22175 18.916248 -13.6118 15.610974 10.625823 18.523058 -2.4841716 1.582067 -4.670536 -2.3904824 28.819397 9.675346 -19.479868 -23.346403 2.3227327 4.453613 -9.232864 1.500536 13.420553 8.074568 -3.5793352 1.2641382 10.70754 16.08697 4.6705184 28.20013 -3.7060504 -1.4577713 -2.2678537 3.3209577 4.8168774 12.63438 8.547706 4.584737 -15.691914 -1.6875213 7.9253592 8.402918 5.4156737 -11.859972 1.6224165 -0.22597589 1.8661531 4.148202 -10.393659 -2.1982496 9.874822 -18.52594 -0.75721246 -2.2972534 -10.145231 -4.49125 20.728447 -5.957633 -7.5858984 13.422813 -11.939801 9.858739 -35.468555 3.8481038 -11.79501 -0.39201975 -12.289011 12.806754 2.9720926 6.470407 -9.713675 -11.209566 3.8701823 1.4748738 25.731644 -1.7731476 -10.339623 -0.22011328 -0.06129831 -3.4710019 6.7137346 -7.3763185 6.9734054 5.7869825 2.3580382 -2.8666697 -7.085222 17.771332 12.755639 -1.3448108 -1.0429201 1.7219276 4.852669 -5.619805 12.514751 -17.15272 -12.645674 -8.365715 6.296209 -10.503198 -0.72756606 -10.147023 14.040164 -0.9573102 2.0325053 -10.555895 15.676306 -7.1899137 -10.645566 -4.824493 5.1490617 2.3504071 4.681238 24.546562 -6.5215383 -11.282112 14.243687 -6.632575 -7.415771 -1.6265014 -10.1989 -4.0357904 18.393757 8.477503 4.143014 -6.972176 12.744214 10.284581 16.750956 5.0813165 12.4103155 -2.8774614 10.390254 -12.503121 6.6934724 0.38615957 7.1506014 10.463405	1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 36:2 zwitterion in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion and a phosphatidylethanolamine 36:2 zwitterion. It is a tautomer of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
46931149	5.4719863 11.097572 -5.1156187 -28.216566 -11.998138 -10.015388 -10.370793 17.576977 -11.080648 25.443628 23.471909 -16.08784 19.832674 9.504429 11.363353 -24.745708 13.126078 4.0918818 -37.97908 -19.118319 -0.8171351 -17.702293 -14.856703 -29.326109 -14.695052 -1.8201156 8.717348 50.70065 -17.815588 -21.430798 -6.938 -1.9106495 8.007317 7.2353177 31.444038 15.391151 -0.61377317 17.354853 -0.046250418 1.2178918 15.317026 -12.141331 -0.5840592 -24.299345 -27.312632 13.2420025 1.628024 5.110891 -5.9490514 12.052965 26.41705 -12.398998 28.629248 28.203693 19.491241 -11.69504 -10.174073 -10.617374 -6.327229 -21.77578 17.467777 -21.104921 2.8894467 34.27354 -10.979051 12.58268 9.833715 -12.065015 27.649357 -2.1705427 15.952044 13.974904 -36.86829 7.5939846 -10.742395 3.1049485 -22.143478 7.759151 13.632858 -15.512868 -19.462303 -1.2755972 -9.851498 11.861272 4.866968 0.706918 7.28749 -5.042956 22.511976 -7.362685 -4.2346306 12.549651 30.485601 2.8052542 -3.2301571 -0.5375321 21.305119 0.065106384 14.299167 -3.9322832 12.248676 0.104525335 -23.501884 -14.020743 -18.341991 13.547892 -2.3699038 -7.4637794 20.73259 17.001091 -14.202724 7.5810204 -35.214054 -4.422898 -7.1598973 -10.039593 -15.210617 8.260252 19.53668 37.318947 32.397945 3.970134 22.71621 13.877627 6.2552814 -50.42663 29.305223 30.920897 -4.2219257 29.403955 20.082018 -7.688959 -29.41182 18.909657 29.478422 -7.2894583 0.3654827 10.442223 58.241287 27.91747 -21.35625 0.73074025 -4.9365344 23.287252 20.11892 -73.6448 -7.0385985 14.22298 -44.47549 6.627292 -16.50871 -0.2148511 -49.242817 18.353186 13.45092 -5.3885016 19.750383 40.503178 51.27177 -19.2525 -45.702515 14.356215 -10.290953 -29.583231 11.035663 -4.931631 4.9832087 32.208504 -25.530626 8.968512 15.015606 33.91933 -4.1037602 11.18223 -19.815556 -12.093327 39.205723 27.941286 -14.498063 -20.455725 -0.11174108 2.6504378 -24.33741 -4.009801 26.41838 9.677504 -14.301414 2.228888 2.31335 8.316227 1.3626871 44.199924 13.816254 -12.121932 1.1896548 4.6421647 23.465324 2.2532587 4.876575 14.684589 -7.606992 0.72207594 17.367235 18.865793 -2.5862176 -7.1348033 8.4512615 -11.123962 11.913269 4.57179 -21.575768 11.136408 1.1596245 -29.815098 12.139196 -9.790537 9.598959 -3.29409 30.015265 -5.7162585 -2.267383 29.68762 -23.790272 14.992612 -41.35956 17.616207 -11.756085 7.701483 -2.5905378 8.799655 3.2094817 9.255808 -14.393351 -20.11487 12.062038 4.0980563 15.713354 -20.122902 -13.576196 -25.938257 -3.8626103 12.847868 1.0522726 -14.491779 -4.3061695 12.335195 -0.3993102 0.82181984 -10.231138 28.221375 10.814972 -3.635656 2.9801035 3.8485997 6.255947 -9.004633 17.696556 -21.026735 -10.777369 -9.951405 -4.2887 -33.472958 -13.1111355 -0.49888003 4.718899 21.365915 11.900837 10.234406 15.563317 -9.851634 -16.2106 -6.4966173 17.016413 8.516998 2.8846216 25.693201 -1.1401775 -0.49086216 14.393679 0.76277477 -30.6772 28.894773 -23.415184 -7.555093 22.084812 -5.2734923 -3.6912112 -8.088621 32.86113 24.666328 29.07918 13.632394 16.720118 7.665344 0.1551015 -18.639177 5.4303665 16.782375 9.874929 8.432537	Ditrans,polycis-tetradecaprenyl diphosphate(3-) is an organophosphate oxoanion that is the trianion of ditrans,polycis-tetradecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a ditrans,polycis-tetradecaprenyl diphosphate.
91850353	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076037 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.0562177 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.106868 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.627506 11.929899 0.50187653 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477345 -2.034885 2.149269 -8.80338 -8.832501 -6.0497723 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675826 2.2456665 -0.8849634 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127227 12.198043 5.784292 0.05041632 3.8765008 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763754 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465324 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275759 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.68873054 -0.170643 10.499933 2.9981654 -2.3677132 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.3952417 -8.576842 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Beta-D-Galp-(1->3)-[alpha-D-Manp-(1->2)]-D-Glcp is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-D-mannopyranosyl and beta-D-galactopyranosyl derivatives, respectively.
16755641	-0.108444825 3.6461964 -0.24560434 -3.0973384 -1.3272908 -4.649064 -3.1292422 3.0266821 0.1922871 1.4320844 3.0671554 -2.689971 -0.78571135 0.88071495 0.760834 -2.2802196 -0.17339186 -0.094244115 -3.658284 2.2115314 -4.040431 -2.716792 -1.9002689 -4.141973 -0.23668216 -0.55560654 0.25496402 2.21576 -0.8170856 -4.1377625 -1.2948465 -3.336659 1.5883771 2.4764926 1.4955994 2.7113712 1.7854978 1.9716988 1.2262247 3.504175 -3.231288 1.61819 1.2285645 -1.0825562 -1.6094131 0.12534334 2.873202 -2.1703343 -2.5697587 0.43938178 6.172386 -0.2197965 2.496287 4.02545 1.249196 -0.7167103 -0.19605607 -2.974506 -3.3585987 0.2776456 0.64259696 -0.87576586 -1.0466594 -0.048157867 -2.2575498 2.0299468 1.020424 1.0828047 -0.76876855 1.6124306 1.1325141 1.7201645 -3.3412793 -2.3665237 -3.916521 -0.09560018 -3.6978729 0.54180646 2.0036376 3.7317677 -0.45987839 -3.8629477 0.21219191 0.33616948 -0.72487366 -0.9120555 -1.6581788 1.5394968 1.1293228 0.3425393 -2.4878225 -1.9569602 -1.0578425 1.9114367 -1.6583205 0.9289602 1.34037 -0.6371311 -3.859894 -1.207269 0.1865473 -2.7520509 -3.1092498 -2.027529 0.5633379 -1.1437203 -0.3230667 -2.90753 -0.1432226 0.89012575 -0.4361982 -1.9128184 -2.4641461 -1.1549683 4.3397884 -1.0008194 2.8040028 0.42433545 2.5484872 2.2872245 2.977924 -3.4276214 -3.5147533 -1.4901922 3.0020769 -1.7156748 5.397614 2.887362 0.85613143 -0.40688753 3.0548568 1.4640033 -5.0075517 2.79095 3.9966958 2.2951512 0.5097384 -3.1102657 3.6732237 2.886327 0.8160002 -1.4804945 -1.2947466 2.641629 4.7761827 -3.7656794 -0.25810507 2.099494 -1.3370156 0.32458496 2.9372737 -0.9974505 -5.6207585 -1.1836051 0.9606768 -1.0932857 3.201865 -0.99506706 0.69525015 -2.7469525 -2.4125173 0.095777586 -2.3022404 -0.91507465 1.9426464 -5.9466434 6.4761086 1.6596619 -3.2835236 -0.11094139 -0.37431422 -2.0084367 4.235681 -0.0302728 2.1095397 -1.60851 1.2004291 1.4389259 0.7818899 -1.374687 4.5883102 -0.47359073 -2.5836527 -0.5194597 1.010599 -1.8593102 -4.3926315 2.151792 -0.68223524 0.8293598 6.187977 0.61767304 -0.29782695 -0.17366958 -4.5783787 -1.3148342 1.2455817 -0.5717089 -0.8151767 -2.2371597 -2.0055044 -3.5874557 0.40359476 4.651983 -0.81585246 0.9598273 2.815298 -0.76181555 4.7813997 3.4081953 -1.3492514 2.1656544 1.4580071 2.618455 4.0560193 0.59938294 -3.1477153 -0.69674945 0.059807047 -0.25398242 1.6073805 -3.9753406 -4.75242 -0.31978935 -4.558541 -0.105734885 3.4426558 -1.7179092 -0.7811668 -2.2831974 -0.6416426 4.964401 -1.0254782 -1.1181886 0.28460217 0.60013413 0.4204148 -1.7048606 1.0970879 0.7782618 1.5339732 -3.0070708 -3.0940278 0.22901437 1.1948769 -2.7815022 3.4312253 2.6144242 -2.4691126 -0.44742566 3.7028842 2.2719464 1.5610067 -0.5508466 -2.4647496 0.92801005 2.217994 -3.0092092 1.426711 -3.6152787 0.32100737 -1.5165781 -1.6862941 1.2763262 -2.9950378 -0.13405767 -2.1038065 1.7317841 1.7894001 1.2972674 1.7993231 0.91704065 4.5218143 6.630183 5.172435 -2.6353693 3.7621632 0.8170428 -2.2445498 -0.1330311 -2.3801196 -2.5554368 -1.5638988 1.3421491 2.2801433 -1.6608967 2.4513178 -1.5888976 -0.03441076 -1.8911914 5.4795785 1.1879959 2.1113203 -2.6438873 0.7965022 -3.0648243 -0.33139563 0.61929566 1.5284089 2.3484135	Quinolinate(1-) is a carboxypyridinecarboxylate that is the conjugate base of quinolinic acid. It has a role as a human metabolite and a mouse metabolite. It is a carboxypyridinecarboxylate and a quinolinate. It is a conjugate base of a quinolinic acid. It is a conjugate acid of a quinolinate(2-).
5280679	-0.36188382 2.232386 0.17123541 -1.6042011 -3.530936 -6.341081 -0.10388616 1.9321676 -1.8875241 2.9316614 1.4449563 -3.5615666 1.7494268 -2.8600922 0.038639456 -1.6436294 2.4453597 -0.19146705 -5.2619243 2.7795663 -1.2493384 -5.410811 -0.7338942 -7.270925 -2.129999 1.143494 2.8979647 5.2335057 -2.5672836 -4.984718 -2.845268 -1.6548342 1.7271823 4.0543303 2.2276542 4.6177 -0.498987 4.3797426 2.2130163 6.5782304 -2.8868446 2.1682475 0.18377481 -0.53368413 -3.6839147 2.1118162 -0.098134086 0.22563392 -2.5199928 1.383855 4.4135337 1.1436094 0.44968748 3.4531937 2.730577 1.5258615 -0.1624718 0.48411557 1.3209668 -1.6765697 0.7938852 -2.931448 0.47906777 2.9877617 -4.5783544 2.768762 2.4506102 1.5722051 2.5197573 0.02191645 4.2853007 4.458125 -5.3397837 -0.47142714 -2.1994145 -2.9975972 -5.293452 0.53465724 1.5080649 3.1366563 -3.229827 -4.4021125 -1.4508973 3.1459482 3.2756228 -3.4469159 -4.0733566 1.9307098 1.0375192 0.263081 -0.2302118 0.1544297 2.004271 4.614751 -1.5092375 -0.0132580325 2.0182202 -4.2706947 -3.3922553 -1.3117642 2.860399 -1.5990561 -3.707885 -3.6344783 -1.727634 -0.8590565 -3.3507593 -0.06635977 0.3339293 3.4502954 0.6419545 -0.82325584 -4.826726 -1.5219342 0.66239095 -0.922983 1.11427 4.89408 1.1324228 3.9297578 0.94961244 -0.7465616 -0.4426348 -2.644562 0.14923672 -2.8010097 5.731466 4.833732 -2.5698078 1.7092484 2.3033872 0.28962657 -5.8552685 3.4233074 4.7125134 1.2478156 -0.7645388 -0.41005975 9.139839 1.8955667 -0.69936925 0.17406614 -1.5698423 4.329229 5.6035976 -8.096884 -3.015497 2.7187836 0.018961951 1.4429739 -0.39435142 -1.3472576 -3.3291385 0.5051212 2.1242054 1.5408559 5.857284 2.2711642 5.3541646 -1.8524587 -7.5145025 1.7268171 0.8188709 -2.6900132 0.03492397 -3.6763966 7.220857 4.9310427 -4.304845 0.43196663 -0.34703827 2.978012 3.0696025 1.2877333 -0.3106692 0.02179598 6.5167904 4.579006 -2.478542 -3.6824589 3.6328766 -3.5378785 -6.643483 0.7686728 2.0703568 1.3588116 -5.528759 0.1658071 0.48164606 0.2012565 4.9012074 3.7809212 4.203464 -1.1825807 -1.431825 1.7495555 6.0693774 1.076245 1.3259583 -1.1403421 -5.4894023 0.11697865 0.5156365 3.9100711 -1.9970734 -2.429217 4.1557255 -0.080598325 3.2164195 2.5351527 0.9713226 1.5372458 2.0531528 -1.973127 6.5394053 -0.81877065 -4.080015 -3.353715 5.146884 0.11670411 -0.2803572 5.2481356 -5.2566404 3.617876 -5.732529 2.2799814 -1.5539497 5.074952 -1.685212 1.5911899 1.715405 3.3147142 -4.162509 -1.7401619 0.12041458 -0.04691285 1.596761 -1.9552442 -5.212887 -2.0402997 0.47207135 1.4612406 -1.8209879 0.28268433 0.36253086 -4.332106 -0.77864414 0.008356839 -3.7353446 -0.6142744 5.390133 1.1607047 -2.0782797 1.4675295 -1.1389065 -0.64351726 4.019017 -1.8401474 0.5329842 -2.3866234 -0.3856146 -6.5713778 -0.50800455 -2.1884859 -1.6111454 1.1605365 3.929946 -0.11101063 1.5983744 -3.4431477 -2.2108266 1.8905222 3.7998376 4.630028 1.7949104 1.114661 -3.0882473 -1.5322266 -2.6302345 -0.680125 -4.1259108 2.6083038 1.9986509 -2.137724 -0.30324078 -1.2229475 1.6797293 0.3419848 1.1540561 0.43585807 6.6348615 -2.2899516 1.179553 -1.4710306 -0.5142229 -3.079487 1.9036373 -0.21335927 5.770756 3.338238	(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid is a 4-oxo derivative of but-1-ene-1,2,4-tricarboxylic acid with (E)-stereochemistry about the C=C bond. It derives from a but-1-ene-1,2,4-tricarboxylic acid. It is a conjugate acid of a (1E)-4-oxobut-1-ene-1,2,4-tricarboxylate.
54717729	3.1107225 3.4080467 1.3918875 -2.959539 -2.5781372 -4.9444885 -2.821532 2.044645 -4.2211165 4.073948 5.761724 -3.5507026 3.5307062 -0.7130033 0.41411832 -3.9086497 2.880527 0.53471226 -5.470648 2.178621 -2.031645 -4.2772 -0.8191231 -5.8014126 -2.9764512 1.2164142 3.8845112 6.0531435 -3.0894108 -5.2949123 -2.7929516 -2.1532934 -0.29725197 3.4073853 4.8170133 3.4237254 0.94139975 2.7669227 1.7404526 5.1278725 -0.850312 -0.6781939 0.8927223 -1.1528692 -2.8164372 2.6402483 -0.19989875 -0.40064162 -1.9571195 -0.43950844 4.588172 1.5681938 1.1365423 3.427846 1.2435209 0.16120094 -0.48841625 -0.45926934 0.54139745 -1.3727154 1.3546109 -2.5100946 -0.2605183 3.568719 -1.1716024 2.0270324 1.9762428 0.39592376 3.1533039 -2.4084508 4.102448 1.8732498 -5.452338 -1.1063542 -2.7055683 -1.6401942 -4.4697943 1.7921734 1.3479794 2.542084 -2.2799428 -2.3265069 -0.6987087 3.789206 1.4400947 -1.5392504 -3.4124837 0.85800505 2.3128033 -0.611404 0.9215771 1.72377 1.827939 2.1810386 -1.1635219 0.69356275 1.0438937 -1.8265967 -2.041441 0.052229896 2.5180311 -1.4247229 -2.9565363 -2.0235462 -2.382051 1.5134387 -1.4566741 -0.87908345 0.9050033 2.6866927 -0.6040193 -0.16643721 -5.203937 -2.7602928 0.38219824 -0.26274255 -0.76058364 3.5793462 2.2797823 4.023887 4.253587 -1.8478616 1.7319837 -1.3017222 1.7360809 -4.8861103 4.488854 4.400741 -1.0066631 2.7122436 3.0091667 -1.3420558 -4.864426 2.6559966 3.7441497 0.020961165 0.13533816 -0.8526591 7.6118937 2.6507566 -0.39440718 0.52656066 -0.1532643 3.385469 4.5231013 -8.274604 -2.5777564 2.9432552 -0.6348944 0.42369294 -1.4909167 -0.39950067 -4.1321607 0.71339047 1.8866647 -0.8043814 1.9498131 3.0780694 5.4229817 -1.465483 -6.436758 3.0749965 0.5870005 -2.691621 2.4960656 -2.4593408 3.779122 5.0436344 -3.4037158 1.2049308 -0.0025840402 4.9124703 0.30709255 2.2759604 -1.0291275 0.64124936 5.371605 3.2830563 -1.185134 -3.2110853 3.6088352 -1.3584882 -5.249549 0.07588494 1.8521011 0.35205397 -4.82253 0.7048478 -0.22097218 1.6328161 3.1726768 5.137032 2.234809 -0.9299117 0.105933964 2.5146503 5.135164 0.21984126 2.0247037 0.276617 -1.6982979 0.19104111 0.7307806 2.5827734 -1.3982271 -1.8914711 2.5367017 -1.4166687 3.090678 0.7115103 -0.90305203 1.7346653 2.8812385 -2.3487406 4.6666875 -1.7582601 -1.9808118 -4.0666347 3.2595174 0.19317985 -0.16245498 4.4230633 -4.412567 2.7650921 -5.846266 2.300436 -1.5092809 1.81668 -1.3351384 1.4737892 1.1162671 2.4612844 -1.402557 -2.4462533 0.91573864 -0.9171217 1.861156 -2.945241 -3.0640647 -2.9612641 -0.31917244 0.24651368 -0.5340113 -1.2621284 0.56432813 -0.27506834 -0.7729381 1.1258085 -2.431553 1.7786489 3.7382433 1.4692136 -1.2229388 0.8735951 -0.14524603 -1.5867115 4.000777 -0.7650313 -1.2262225 -3.1516697 1.7348479 -4.1681113 -1.729641 -2.1591685 -0.7531062 2.3387356 3.6695626 -0.33643106 2.923657 -2.0712225 -1.7796993 -0.18423826 3.2948172 3.41474 -0.5595409 2.3331704 -0.43021715 1.1124429 0.0069879293 -0.8079836 -4.3294187 3.6720471 -0.5494418 -0.86963594 1.4049115 1.133999 1.263914 -0.85254824 2.023412 2.3948386 5.3150077 1.0052891 1.2402033 -0.7131731 -0.21494125 -2.2575183 0.1419817 1.2017167 3.8424506 2.4642391	2-hydroxy-6-oxo-nona-2,4-dienoate is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-hydroxy-6-oxonona-2,4-dienoic acid; major species at pH 7.3. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxonona-2,4-dienoic acid.
151075	-1.2641804 5.5353026 -2.6628206 -3.135088 1.4700146 -7.90963 -6.127933 4.7106624 -4.102641 3.2714877 3.1512341 -6.2755756 0.5997142 2.093924 2.0343025 -3.5227246 2.6207464 0.1948381 -8.50072 2.5293741 -3.990959 -1.5918562 -0.33750638 -6.3728476 2.0881703 -0.5415503 -0.6848153 5.539107 -2.0893295 -5.796102 -2.3373015 -2.583582 3.1807833 3.222429 -0.43302587 4.0221767 1.6370893 2.7301483 0.46235472 2.9792297 -4.315533 2.4571886 1.8078289 -3.7352452 -5.576109 -1.4078774 4.7261252 -1.3498423 -2.6396072 2.8511822 5.448418 0.5684832 2.729771 3.1926694 -2.09408 -1.8804387 -1.9290506 -6.7551217 -4.6616874 -1.1951541 0.36142632 0.2761516 0.64384353 -0.11255857 -3.0768046 3.7200656 -0.51757723 1.3371805 -1.7621388 3.826362 0.8943124 3.7523708 -4.704165 -0.060739473 -1.8048245 -1.0208145 -3.8356214 3.2258763 5.4387994 8.297762 1.7285876 -4.601582 -0.63413805 1.4518993 -1.5771323 -1.3794141 1.4619421 -0.75201 4.259999 -0.13389122 -1.8131869 -3.9377928 -0.489066 2.4152863 -0.5433764 0.72181994 0.6898078 -1.6399001 -7.1785583 -1.3287784 -1.78802 -2.2603903 -5.1338043 -2.6093068 2.8107882 -0.30416906 1.9375541 -4.388997 2.1458871 0.8365425 -1.2147149 -3.7857046 -5.098229 -1.5903287 6.083755 -2.5132394 6.605253 1.9791467 0.66925526 5.4621887 1.1414094 -2.6708338 -4.9559174 -0.88839763 5.5234966 -4.703646 4.5463033 5.0988555 1.7569666 1.2430578 7.6244717 0.45108983 -6.7929993 3.8953636 4.732371 1.791029 -3.3351467 -4.0179377 2.1894407 4.610046 -1.3530934 -1.4241107 -0.5371001 3.5326982 9.193345 -5.559682 -1.2603421 2.578615 -6.598333 1.9271302 8.654582 -4.489718 -10.478008 0.6593099 -1.6201339 0.19482884 4.803261 -0.2460767 2.2825005 -7.0347157 -2.337857 -2.006636 -3.0889852 -3.5958483 4.623049 -4.12497 9.921207 4.00506 -3.4548123 -2.871376 -1.740014 -1.4186249 7.0239415 -0.22356743 4.3475943 -3.5095284 4.581675 0.61369663 -4.5247045 -2.910505 8.43657 -1.2375454 -4.176727 -2.6138494 4.585256 1.0613636 -7.040443 2.1464353 -0.34901562 0.9138642 8.217377 -1.1917292 -0.25701052 -2.111121 -7.45967 -0.9897105 2.98872 1.103319 -0.73284787 -1.385932 -2.5844717 -9.379823 0.95881796 2.7685351 0.34429684 0.38354683 2.7485147 -1.6219485 6.613409 3.7262826 -1.2821038 7.590277 2.128958 1.4732114 5.2019243 1.08703 -3.5318186 2.2365324 0.87817556 -3.2721493 2.2604895 -5.8264723 -7.023432 -0.856609 -8.499494 1.6809642 4.28679 -3.4660425 -0.4919474 -2.1165297 1.9495234 8.032014 -1.0520656 -1.4530511 -1.6675627 2.1606975 0.21789159 -1.424443 2.1264298 -0.59906745 1.0727623 -2.7186036 -3.111366 1.4354653 -2.3364482 -4.399222 3.6844597 1.2567282 -3.1072574 3.6055245 3.5487778 4.763531 1.4449263 -0.44488192 -3.8414187 2.1682925 3.7134333 -4.380021 1.4980279 -7.1382647 -0.7119442 -4.131146 -4.123501 2.531876 -3.8316905 -1.3777399 -1.1836619 2.712911 1.2060733 3.398181 0.8904153 -0.056008086 3.155477 7.579066 7.619597 -4.2656374 2.1963673 3.7040236 -1.5658162 -0.60613155 -5.5633845 -6.4833913 -3.8017669 3.6364062 2.161594 -3.4830875 5.521302 -0.19236282 3.0985646 -3.30676 4.4069176 0.37617913 4.1879992 -2.6720047 1.524956 -3.9001908 2.957294 1.7660369 0.68326175 5.058655	Nepafenac is a monocarboxylic acid amide that is amfenac in which the carboxylic acid group has been converted into the corresponding carboxamide. It is a prodrug for amfenac, used in eye drops to treat pain and inflammation following cataract surgery. It has a role as a prodrug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic.
46878483	2.3267257 6.352235 3.6194124 -1.8119475 -0.9213557 -8.952181 -0.11085457 2.016199 4.7523518 3.383195 3.6377223 -2.82967 -3.5684524 3.3985896 1.1636286 -2.5898497 2.9150372 -1.5976456 -11.083679 4.2865653 -3.777916 -8.637488 -6.715188 -1.1004734 -6.3329325 2.18286 0.27573746 3.7308586 -1.3592777 -3.7554495 -0.5570467 -1.9148866 1.2232503 3.5736284 7.81474 0.75558627 -1.2011844 5.713876 -1.3903388 -0.24287763 -5.934174 2.090471 0.56615835 -2.0824656 -2.6310558 1.8162942 1.0649235 1.6308492 -1.8531909 3.7846048 4.831898 -2.688308 4.162302 0.89419645 5.5454407 1.2756652 -2.8761244 2.9767113 -3.825396 -2.079973 3.8798177 -3.8651836 0.79912436 5.570719 -0.45939848 -0.5869402 1.8948565 1.5734868 1.1323647 -3.5205314 -0.8064306 2.6009753 -5.0439067 1.9113481 1.7410898 -0.7756106 -5.325058 5.0475345 -0.33594465 1.0640724 -1.5807217 -3.7163713 -1.984996 -0.18126793 -0.3112291 -1.1797751 6.263847 2.3504443 5.110427 -1.0376588 0.31974104 -0.05453431 0.0884269 -0.69029975 -2.258526 1.5687962 5.9779496 1.5508544 0.8420508 -0.42241824 4.9060717 0.75886226 -6.1199975 -0.45054108 1.5757159 0.57263756 1.1128973 -0.7460319 2.352189 3.9222517 -4.2516756 1.2786196 2.3514047 -0.96915627 9.463894 -1.7375664 -2.099195 -1.9546155 4.052527 3.391463 5.1236897 0.6767936 -9.543814 -0.09658092 2.5035508 -8.470989 5.9098845 5.1675687 -2.3290439 5.235016 0.2084363 1.8810397 -5.5973363 5.4338737 10.472011 2.2330542 6.081519 -0.5948321 8.284496 4.738435 -1.3950053 0.36001205 0.14743164 1.9690605 8.238463 -5.3733854 -3.2775352 8.105263 -4.622179 0.9890574 3.9745638 2.5967283 -6.9843235 -0.37824163 0.1572017 4.2550015 7.477023 6.070791 7.1540494 -1.8598686 -5.3372226 1.1382279 -4.933221 -2.239598 1.3158115 -2.2409613 11.98337 2.0346844 -6.856699 -0.05648299 4.502629 6.033255 3.6984804 -2.9119642 -2.6599357 -0.45968536 6.773743 4.410322 2.0042846 -0.4696858 -5.320421 0.514231 -5.76508 -0.39079314 0.919906 -0.8809936 1.8827488 -1.8041065 1.4809363 -0.81311643 3.1528406 5.1489778 0.85385746 1.615159 -0.3008237 2.462192 3.8868442 -0.5203396 -1.6016897 0.6300942 -2.399335 -1.2678778 3.722046 7.013478 3.6227362 0.53440046 0.66904604 0.9842394 3.2422998 5.8104796 0.93347013 -1.4630849 -3.9616213 -3.2682087 -2.2410839 1.0145772 -0.35033718 2.4501648 5.5185647 -0.25415337 -1.878784 -3.0111392 -0.89680904 4.440688 -2.2318566 -5.6176085 -3.0906 0.9047917 1.3724089 0.6213251 0.079703845 1.649283 1.0329818 2.0913541 -1.5067861 -1.843087 5.2530937 -1.0265595 -4.6472874 -3.240792 0.09749827 -0.5870699 -2.2762706 -1.2004805 5.411577 -0.18764023 -1.4217411 -0.99514157 0.3648644 -1.2409643 1.8082696 0.4852911 -1.9434665 2.1097329 2.4137735 3.1552641 -0.9158707 -5.3785186 -2.2109926 1.5890905 -3.0199232 -1.6371328 1.9504933 -0.06391229 2.7846148 -2.755556 1.9917197 -0.07009964 2.0578337 -2.4199183 1.4683825 1.6566193 1.169569 -0.9401061 7.325288 6.9680123 0.87060905 -4.038327 1.1400816 2.9861379 1.5506605 -3.835307 -3.0797396 0.017637208 3.5279093 -5.3238316 -2.7182484 -2.2585595 4.511882 2.4349644 3.6307929 -2.7412276 8.399721 -1.0068038 0.7155062 -6.0839624 -1.8893378 0.35152054 5.3873115 3.862176	L-tagatofuranose 6-phosphate(2-) is an organophosphate oxoanion that is the dianion of L-tagatofuranose 6-phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a bacterial metabolite. It is a conjugate base of a L-tagatofuranose 6-phosphate.
23615482	-2.0601559 2.3457835 0.24719056 -2.2064703 -1.2305974 -5.839091 -3.0963516 0.25088942 -1.7984344 1.1828177 5.215644 -4.8275304 0.7175393 4.6204576 2.4144306 -0.23572485 0.18767564 0.14298014 -6.3367577 3.5150666 -3.399725 -3.5309284 0.35426363 -4.4336023 -0.62620085 0.30524606 0.0591681 4.6178155 -1.2315651 -2.5216105 0.118785635 -3.0565348 1.8265365 2.7184126 0.72156537 2.7287922 0.08978503 1.9296439 -0.27649388 1.8375331 -2.2846365 1.3599267 0.09078765 -2.6077282 0.28772503 -1.8632374 3.8822217 -2.012584 -0.25889313 3.3561833 4.884537 0.058884203 1.592811 1.8111705 0.3628535 0.9179053 -1.25132 -1.2361686 -2.0669541 -0.6331535 -2.1680353 -1.3630672 -0.7657186 2.0189617 -0.45921433 -0.6023325 1.4797643 -0.5105602 -0.12551308 1.6243733 1.7644776 2.0941708 -1.2383728 0.46213436 -2.7929797 -1.5848383 -4.107775 3.8644278 2.8617294 4.348276 -0.5725108 -3.8196912 -0.51552725 -0.5652372 1.0215338 -2.4068246 -0.82499397 -0.008587807 4.887686 0.044222932 -1.5869861 -3.4422035 -0.5464632 1.2304616 0.8140892 2.3722813 1.226846 -0.15539797 -3.5552063 -0.54846513 1.2198676 -3.3816743 -4.2674785 -3.1134417 1.5669413 0.44405544 -1.2851462 -3.0152366 0.7987357 0.43663287 -2.0175235 -3.2368712 -2.9006147 -0.21952851 4.7157006 -1.760665 1.9051135 -0.03421875 1.048745 2.0378647 2.3151355 -0.5271171 -3.3705652 -1.1465163 3.6250205 -4.080472 3.4319794 4.8581877 -2.1325948 0.36214113 2.3210444 1.0452048 -5.4927874 0.6253333 4.7245083 2.568138 -1.2436495 -2.3097236 3.6048903 1.6567905 -2.487274 -0.65063274 -0.7045282 2.7164564 6.8221903 -5.001063 -0.2915771 0.6935571 -2.078307 1.758162 3.5248556 -1.5416906 -7.722837 1.1037107 -0.31875306 2.0758843 4.3374157 0.3869834 0.7394143 -3.657087 -3.0073476 0.41641304 -0.5644784 -2.6482215 3.8587048 -3.2859833 6.511151 2.761221 -2.198535 -1.2923226 0.09363787 1.6818753 2.9523635 -0.54868513 1.6483517 -1.3907517 3.6170046 2.143423 -2.9376605 -1.526839 3.6981852 -0.95999324 -4.8398895 -0.73687154 2.222822 -1.2798443 -3.902888 1.874442 0.5925852 1.7835559 3.1265893 0.73584515 1.191577 -1.0652485 -3.8049946 0.42694086 2.820455 -0.58191556 -0.5138474 -1.3976698 -0.2844084 -2.7963214 2.3237436 2.5878649 0.6090943 -0.59235513 -0.0510587 -0.14312989 3.4924583 2.246363 -0.32264465 1.7455462 -0.37237933 0.28264987 2.5112312 0.755989 -2.748849 2.2460644 0.7303798 -1.308851 2.4298036 -3.0207095 -3.2434957 0.092781425 -5.5472436 -1.1585758 3.1731465 -0.12178533 -1.5164369 -0.9162165 2.0370018 5.9055486 -0.6442136 -1.7523487 -0.326677 -0.28714803 -0.68735504 0.057826705 -0.62018913 -1.0267272 1.1688899 -1.794717 -1.521036 -0.7407135 1.9604015 -1.4998219 0.393343 0.62957704 -2.2105052 1.3480347 1.5129414 4.126379 1.5938635 1.6467893 -2.8600872 -0.29962495 1.5217987 -3.3549864 1.0391935 -1.9245634 -0.21196437 -3.0147789 -1.785765 1.5760515 -3.068746 0.5472703 -0.5367603 0.9194196 1.8891826 0.9528053 1.427161 -1.4789953 0.45181656 5.3125634 6.3682523 -1.4820759 2.65788 1.6803585 0.32631332 -0.4236467 -4.994462 -3.5981076 -4.1165586 3.2212522 4.6323814 -2.167825 2.4552052 0.09752202 3.5105953 -0.19942486 3.1240685 0.6800374 4.8526154 -3.3381128 0.32663867 -3.3685036 -0.8087743 -0.90636253 2.9833179 2.7064636	Vanillylmandelate is a hydroxy monocarboxylic acid anion that is the conjugate base of vanillylmandelic acid. It has a role as a human metabolite. It derives from a mandelate. It is a conjugate base of a vanillylmandelic acid.
32241	-2.2447019 2.5362012 -2.3611944 -3.4186237 -1.4324223 -4.0560102 -4.321304 0.6561904 -4.37757 1.052413 4.788397 -7.7139173 0.8169154 6.7045584 3.0585704 -0.31895873 -0.63542134 -1.1479932 -6.341902 3.155706 -5.943919 -1.8202711 0.728907 -4.547576 -0.4228319 -0.58787346 -1.9715288 7.030686 -2.2735214 -3.9462838 1.0878832 -2.9309127 0.16193968 3.5552673 2.1663907 3.979638 0.4653599 0.2893985 -2.0718486 1.1386108 -1.2492374 1.5093606 0.50679505 -4.0662937 -0.92342806 -2.515236 7.6865067 -2.7199717 0.43059796 3.8940196 5.2733893 0.029703617 1.1219695 1.0436232 -1.7454289 -0.8508009 -0.7988494 -2.2145557 -2.2177699 -0.4396995 -3.5227542 -2.1618268 0.55917567 3.5089645 -1.6844085 0.80584484 0.87175065 1.6816705 -1.907966 0.6931336 -0.6995316 4.3386254 -2.7137835 -0.97023165 -2.838563 -0.94773126 -3.8054357 5.637706 5.2828336 6.975393 1.75717 0.147754 0.25977117 0.41697806 -0.05011928 -2.3122313 1.0868682 -2.1123698 7.7358427 -2.1450272 -2.973713 -5.9340024 -1.8344071 1.0239797 0.86158025 4.0051956 0.19927885 2.325183 -5.4698954 1.2169849 -2.0425775 -4.403849 -2.7492645 -0.5795338 1.8337382 -0.012760803 -1.826712 -3.2777987 -0.33395278 0.9629391 -2.7295268 -4.9239473 -4.4618473 -1.4754357 4.0162363 -1.9212286 3.0228028 1.5425161 -0.13272575 4.559711 0.33818078 -0.3303405 -2.7899644 0.16451988 4.622064 -5.058462 4.0142603 6.030483 -0.5667447 -0.43565732 4.9151554 -0.09457337 -7.039617 -0.92412084 2.4406366 1.5980197 -3.3587804 -2.3065 1.4277619 2.4893951 -4.4790497 -0.2674488 -2.2661574 1.2213608 5.7578845 -5.3086786 -1.1830775 0.08412978 -4.618464 1.0846975 3.7036264 -5.0267835 -10.167 3.0555472 0.15237337 -2.1749551 0.3931726 0.44029865 -1.3666923 -5.977727 1.890271 -1.1266869 -1.5367044 -3.3730068 2.3123848 -0.87518483 4.886899 2.5165358 -0.54700637 -3.059335 -1.5553373 0.30873132 2.472373 0.58299917 0.9409377 -3.8456008 2.3698542 0.6007408 -6.072995 -2.2116156 5.3601074 0.47862303 -2.583866 -0.4140974 3.0844932 1.0156378 -5.3667192 3.9381332 -1.7446582 2.0973868 4.8094153 -0.3098335 -0.74804574 -3.0828173 -2.4458556 -4.0889015 2.4923625 1.0280132 -0.2840787 -0.3878057 2.1367736 -4.8694696 2.2201958 2.8494058 -0.06883849 1.3513751 0.7799312 -2.367109 4.4920063 1.8259771 -0.28184664 2.8987253 -1.2112765 2.3716404 1.3549776 2.493368 -0.9473139 4.510083 -1.1882901 -1.5566093 1.6845709 -6.5439816 -4.9990993 -3.5109422 -6.1338367 1.3182206 4.3335137 -0.7774818 -0.30116004 -0.6649375 3.9600503 9.034672 0.7775571 -4.059918 1.0948943 -0.40954185 -1.7254517 1.3107672 2.509189 -1.2800758 -1.2112759 -1.742878 0.10673368 0.40395525 -0.49068165 -0.27105236 1.3887447 0.74618715 -4.34337 0.63782823 1.5401849 4.4795175 4.0720296 -0.71107614 -3.747718 0.055716388 2.1856933 -0.36108983 1.3316026 -2.5636377 -1.1862683 -0.6568811 -4.0234194 4.014383 -4.039801 2.1914234 -0.4679373 0.77193195 1.367331 2.9780233 2.103364 -4.24042 -1.6171749 5.7827654 8.673008 -4.251764 4.4642677 5.6082735 1.0910109 -1.3892652 -7.0123706 -4.544034 -3.718899 7.517546 4.3204317 -1.5846542 0.9758591 -0.23505865 3.9308133 -0.47212303 1.8589456 2.0397778 5.6147323 -5.198982 -0.69400513 -5.7868366 -1.562454 0.35034084 -0.37586376 2.091507	2,6-diisopropylnaphthalene is a member of the class of napthalenes that is naphthalene which is substituted by an isopropyl group at positions 2 and 6. It is a plant growth regulator which inhibits the sprouting of potatoes during storage. It has a role as a plant growth retardant and an agrochemical.
44472450	1.5685674 9.882529 0.6912199 -3.238802 -7.0433917 -12.433865 -3.1631155 0.39634988 7.560373 5.7657943 3.4861329 -3.3520687 -5.9262986 7.8326645 1.0946761 1.4794918 11.134192 -2.9421494 -19.485128 9.87238 -4.089754 -15.999922 -12.826075 -3.5598855 -8.381325 2.0402796 3.0323486 9.703851 1.5080739 -5.2520037 4.9960527 -6.7946095 1.4689219 9.014253 15.784975 0.36034518 -2.2841372 9.698503 -2.6603281 -1.197668 -10.680625 5.581666 6.653489 -0.6106677 -2.790794 -3.4364648 0.007647574 3.4908543 -6.803823 12.814937 8.701227 -4.1027703 7.951535 3.0588832 5.76833 6.2460294 -2.4183507 12.020486 -1.7177231 -0.75844073 7.3688073 -7.8275332 -0.8133323 15.74198 -5.113924 -3.5511491 7.531316 3.8528647 3.2907 -6.9965863 -0.7683026 2.291382 -7.489015 2.32853 4.310299 -2.095546 -9.343583 12.905322 3.504903 5.9630327 -8.859416 -6.3035126 -0.10661107 4.9837956 4.186964 -5.532282 5.583297 0.26647064 10.653863 -2.7238286 1.0150514 -0.19272065 -1.893585 2.859431 -3.7428384 2.2694345 6.029779 -0.80464834 -3.2331016 -4.796208 8.423286 -4.011755 -12.327752 -3.125821 7.170595 5.1994014 -2.9249551 0.06964636 -0.36678684 5.2473044 -5.224019 1.9868125 3.13913 -1.4495386 13.97621 -7.6515465 -7.087902 3.2638855 11.256058 7.100752 4.251143 3.2631752 -10.600902 -4.914814 8.386286 -15.70106 9.91672 9.5280485 -10.086454 7.1982107 -1.5262035 4.321471 -16.090466 10.349091 21.372608 0.92623144 4.279451 -0.31657773 15.709811 11.137579 -3.4476795 -1.4890581 2.4550161 5.921489 12.735827 -10.255751 -7.3617296 13.042044 -9.48353 0.5071032 1.3971951 5.388285 -11.509807 4.1961865 5.291365 3.6747634 15.4660845 10.770378 13.110537 -5.9268503 -13.72098 -1.3074869 -7.413751 -2.190997 -0.33769456 -2.2244294 22.31757 5.6951604 -10.267008 -1.8193933 4.3064904 6.726784 7.2568088 -5.1128025 -4.8593826 1.6974243 13.730083 10.5203495 -2.9936886 2.7028978 -7.4452405 -1.3034785 -11.811225 3.0494595 5.284738 0.73468006 0.3783005 -3.7339203 5.3442903 -0.93921536 9.3297 6.4634266 2.994063 2.1020586 1.6489977 7.114976 8.8054495 1.230274 5.325793 1.665414 -0.38590282 2.075759 5.27762 12.084846 5.1775494 -1.6025722 2.590993 -5.05642 2.0028024 6.3455825 4.969453 -0.66658366 -6.337549 -5.7287827 0.14102241 4.1285644 -0.45242304 -3.510389 5.9726744 -2.2707682 1.351545 -0.94682944 -4.0237327 10.747402 -9.625258 -6.038089 -6.947556 4.2254076 0.5454231 3.9279358 2.5512278 1.4844885 5.4608226 0.27917007 1.3431599 -0.93104595 7.7231903 2.6220903 -11.792265 -10.972198 -1.6066908 -3.967217 -5.3936996 -0.22979094 7.2858973 -1.8228078 0.14179951 -2.2355716 -5.4228587 -3.1975517 7.9951134 4.1837206 -4.4443836 5.51971 5.470176 5.2939606 5.059087 -11.281741 -4.510524 1.7167859 -8.423517 -4.672091 1.5781118 -0.5842035 -0.8302289 -4.75501 6.9524894 -0.046690095 8.957407 -1.5837375 0.73575747 1.6019678 -2.2168233 3.3568368 14.209134 10.55752 0.4899493 -0.723856 0.6925888 2.5843952 -6.574975 -2.3904078 -1.306401 3.9827828 6.2980804 -8.263653 -11.402528 -3.8658555 10.7155285 2.6869447 6.268577 -8.861629 20.972805 -0.84701306 0.38044992 -16.456654 0.67156863 -6.4961133 6.4445586 8.307573	Alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone is a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. It is a carbohydrate lactone and a disaccharide derivative. It derives from an alpha-Kdo-(2->8)-alpha-Kdo. It is a conjugate acid of an alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone.
107904	-2.510769 4.3817277 -2.7527952 -5.5424185 0.8170978 -9.423903 -3.4182358 4.4590197 -3.9311786 1.0428317 6.7285614 -10.902334 2.037682 5.8762064 2.6252694 -1.6011851 1.0928402 1.1871397 -12.441659 5.7817516 -7.419387 -6.644373 -1.5243194 -8.574381 1.181447 1.7195624 -0.37722087 5.665208 -4.7618747 -5.4081855 -0.69136727 -1.838566 4.8318634 4.0111384 0.6467215 5.143007 -0.36729687 3.2332385 1.9875798 3.7743165 -3.5269213 0.7818598 0.07409473 -5.7489414 -3.868072 -1.5025342 5.4805083 -1.4104966 -1.7842778 7.064702 5.9347196 1.812067 0.4303367 5.0551877 0.1136242 1.0344714 -3.9175234 -2.9870865 -2.2096567 -2.0668268 -4.5470557 -3.877637 2.0650465 4.933618 -4.466215 3.175628 2.3073502 1.992172 -2.3053415 5.6517878 3.2997303 3.1448197 -3.191612 0.015537649 -3.7479076 -2.8984346 -4.7201567 6.528632 5.6127653 9.329086 -1.9833382 -4.387532 0.5964422 1.8736815 2.4469953 -2.491509 0.53143847 0.7785042 8.047293 -2.3024402 -1.1559055 -4.853554 -2.474794 1.5564966 0.821435 1.6696692 1.317836 -0.67352813 -8.145122 0.73809594 2.2006857 -2.5775776 -6.756165 -4.1501007 3.8511767 -0.915077 -0.5793065 -2.0391388 0.51396453 -0.18239419 -3.33097 -4.890715 -5.383517 -0.84465706 4.7551723 -3.7834036 5.2570434 1.3495715 3.5373838 7.1791153 1.6751862 0.086086944 -8.3855095 -1.175131 7.28302 -5.4143023 6.3358274 9.539604 -1.9208288 -1.2738035 7.530858 2.2269976 -8.075003 1.4456221 9.94311 3.6962564 -3.994189 -3.531689 8.96509 2.7270367 -3.1107955 -0.16751125 0.4084626 5.8254657 12.683993 -11.069219 -3.7047644 2.6810794 -7.1259313 3.1201904 9.345152 -4.7588835 -12.97304 2.6607845 -2.4970171 3.35037 8.567963 3.9709673 0.85028815 -5.9073515 -3.9837983 0.17537293 -2.41023 -5.4125724 6.0479345 -6.2877393 14.403982 3.8783507 -2.059496 -3.2169733 -1.6984401 2.4967077 6.3501167 -1.6124641 0.9520178 -3.107055 11.567832 2.262731 -8.234621 -4.0336604 8.166439 -4.0020275 -10.661381 -2.4320421 7.546349 2.4538484 -6.6835012 1.8037364 1.4177166 2.3479848 8.736383 2.3147428 2.7258744 -4.439633 -6.807776 0.39427122 2.5066056 0.6135528 0.26385808 -3.877369 -2.9992852 -8.503408 1.5768824 1.6287078 -0.04057092 -0.17335409 1.7321243 -2.0960765 7.1941195 2.7252486 0.01982207 7.0398793 1.1055008 1.137103 5.1609 1.6987915 -5.4949617 3.1499977 3.4816706 -3.0735526 -0.07983505 -5.3347807 -7.2222967 1.4371145 -11.243075 0.6236168 2.5756683 -1.6524508 -2.7923174 -1.030306 2.4583707 11.081681 -0.7930473 -4.662186 -1.7540026 1.2624347 0.28971052 0.4226631 0.94867176 -1.7383288 0.8685756 -4.741767 -3.057179 0.86887825 1.3284013 -5.8799415 1.171708 -1.6330963 -4.8815703 2.1545267 4.386391 7.384599 0.67335355 1.9403362 -5.1259995 0.10046096 5.746471 -7.466655 1.887247 -4.378028 -0.15267256 -6.902329 -4.3033495 2.730081 -4.405967 -0.23299974 4.0968437 1.5178928 3.5628288 1.7317271 -0.45020252 -0.67019284 1.2080796 10.232085 11.287294 -3.7043607 2.3526742 4.034291 -0.6539816 -1.6633682 -9.376983 -7.957363 -3.4911098 6.952899 8.598852 -5.529313 4.017181 1.0032854 7.617515 -0.0042563826 6.4505854 -1.2969929 6.7006097 -3.9440656 -0.20522563 -6.1862783 3.1363215 -0.5623767 3.3680243 4.953734	Dityrosine is a biphenyl compound comprising two tyrosine residues linked at carbon-3 of their benzene rings. It has a role as a biomarker. It is a member of biphenyls, a tyrosine derivative and a non-proteinogenic alpha-amino acid.
92136158	7.6902204 22.057087 5.2651906 -11.702546 9.756551 -26.893524 -4.1028314 20.303467 1.075512 15.065212 18.0314 -20.82449 -0.31983894 5.170697 3.7259305 -11.295303 5.055397 4.6456676 -39.06731 12.342356 -23.48568 -19.667969 -18.128498 -27.483799 -17.223265 14.606999 4.052791 23.487093 -12.042067 -17.062376 1.194008 -3.7759006 3.62348 20.1013 23.446285 12.114224 -1.5404344 31.4239 -1.86727 9.406575 -14.529281 -7.8564205 -5.3707566 -9.199267 -27.444426 -0.93765175 4.2385983 3.1976256 -2.3672452 15.434368 25.237137 2.8952365 16.632126 15.905697 21.877792 -12.197983 4.0965667 -2.4454918 -6.8356705 -15.334715 2.293777 -21.689428 11.802671 27.344215 1.6335583 -0.96742797 3.543304 0.5247553 7.6375747 2.1986291 -0.36512232 4.58092 -23.542393 15.181836 -1.9242762 3.0949345 -17.010958 13.949792 6.0061784 6.6597815 -14.213936 -10.890086 -0.15056913 14.950444 3.6147482 -2.4076295 15.604164 8.82509 26.040855 -15.628983 -1.731717 5.1210155 12.729423 2.233162 -4.735236 -2.3438187 15.4557495 -2.9640622 11.422878 11.104919 14.801015 13.769702 -15.691097 -1.5884703 -9.178147 3.2165313 4.108449 2.1120985 11.105858 29.690699 -21.101843 2.860865 -18.025131 -3.9066887 14.688424 -4.0654435 -3.4921083 4.9580507 18.185339 21.791235 27.012815 2.994264 -32.112343 -0.920277 13.943325 -33.375935 32.984333 22.852152 -1.7442358 25.254839 23.014626 -6.284227 -20.111647 22.396006 31.83631 -2.1822233 12.898179 3.4744008 37.43219 14.642694 -8.050394 -3.728778 5.1984506 20.380445 36.343277 -35.03126 -12.25476 35.588272 -30.851788 5.5633082 19.656242 0.05381997 -28.105474 6.8832383 -13.721671 9.689812 24.80386 29.798666 36.239605 -11.759423 -21.669764 2.719714 -27.82578 -15.966003 15.454209 -8.789667 34.212124 20.336693 -18.65261 4.4646196 10.470031 18.849869 10.467367 -5.9213476 -0.8192418 -7.040097 35.775463 12.801628 -14.297723 -15.814547 2.5635877 -1.3201487 -10.115904 -0.67000294 22.10188 6.291666 -3.344357 -4.1658134 7.688382 6.8532696 17.12953 22.196733 -0.20369245 -5.259606 -5.8584657 8.942532 2.2174358 3.3613636 2.6369777 -0.47196352 -14.596292 -11.547594 15.264173 18.48982 4.322625 -5.0628653 3.0358396 -3.1911802 11.04437 13.057352 0.18950155 3.7195208 5.8449 -5.4357753 1.4470685 10.809785 -13.098745 7.296401 20.198189 -5.088078 -7.0143385 -3.8331842 -12.5574255 12.014894 -32.55617 -8.00916 -10.273004 1.4707218 -4.648316 5.4948316 -1.2720504 13.612856 -12.670399 -8.841403 -1.0608103 2.7351732 27.697721 -2.6618557 -6.648734 -2.824388 4.711226 -3.626315 1.8106282 -7.092898 14.474022 1.5087194 4.668087 -11.878742 -7.257498 5.5917664 18.894762 6.1182404 3.760433 2.7853167 -1.3881851 5.6094747 8.984343 -27.606178 -12.414483 -7.140308 -2.463351 -14.246016 -4.9081006 -6.598587 11.530679 -4.689939 8.739742 -4.863669 15.4890585 -8.959618 -5.7561264 1.8771247 13.891023 -0.29599106 20.922327 15.973054 -8.074354 -17.341213 7.0620956 -2.3537269 -3.1616535 -8.233569 -10.834606 -2.3887517 19.585777 -6.092426 1.6013559 -6.459429 14.568456 0.1358552 21.163605 -2.0423508 19.416512 -4.708844 5.951568 -23.533247 4.058011 7.3982058 10.713982 12.117657	Tricosanoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tricosanoic acid. It derives from a tricosanoic acid. It is a conjugate acid of a tricosanoyl-CoA(4-).
2265	-0.74147767 8.025658 -0.7104206 -2.2019496 1.9905275 -6.4598827 -7.271025 5.6270986 1.6558825 3.1842842 6.215319 -8.04857 1.4309634 8.264713 4.588035 -1.117878 -1.0307692 0.719018 -10.140377 5.0243034 -7.239375 -1.3535925 -6.8453817 -3.8371449 -5.640647 -0.036206417 -2.549332 4.6278853 -0.8460104 -5.8142643 0.45485777 0.08496082 3.0207412 2.8585064 5.1036177 2.2251513 2.6328485 3.592489 4.2618785 -1.8914839 -1.9017227 -1.5731952 -2.10139 -0.9367311 -4.1240625 -0.21243992 6.427649 -2.7765784 -0.09871073 0.062480897 6.1020193 -3.155414 3.4868045 5.1238766 2.4666276 -3.5979595 0.8856379 -4.684652 -6.2164464 -3.0873306 -1.9411657 -1.3775514 1.7733399 1.8887461 -3.0425417 1.0471653 -0.88633853 2.1450272 -1.8048611 3.2648392 -1.6616429 -1.2556705 -3.0921292 -2.119169 -2.8602724 0.6418692 -4.376259 3.7120645 5.7117467 4.304682 0.5019499 -2.2542198 2.7987382 4.720519 -1.4777007 0.5726474 3.6704724 -0.9745692 2.8487918 -3.7699409 -3.8502798 -3.7159245 2.1147451 -1.5504062 -1.6563799 2.139445 1.4161686 -2.040734 -2.8850965 -0.90943056 -1.9782511 -0.12841004 -3.1527956 0.15536574 2.2448306 -2.6943433 4.8326654 -2.2014453 -0.034007043 4.863784 -2.788014 -2.298198 -3.53287 -3.4809127 4.6807876 -2.5764608 1.09668 1.5559951 6.7476034 5.313618 4.7476625 -2.139752 -8.442363 -1.4091613 7.210776 -2.8760335 10.872657 3.2302551 0.8621006 3.7040427 2.7944505 -1.6286024 -8.047182 5.0609455 7.9878006 3.0804439 1.1939692 -6.711452 7.4900584 7.940577 2.6603022 -0.92457646 1.6583095 7.1300025 7.3255816 -3.76854 -2.0041442 7.928152 -7.854476 1.0334092 6.218605 -0.5539632 -11.250852 -1.3296419 -1.335636 -2.228721 4.7714176 2.8965774 2.5901718 -5.1599126 -0.8358156 1.0542161 -8.47173 -1.0256495 1.7054392 -8.593333 9.386868 3.9546793 -1.7294519 -2.426119 -0.8589357 -3.3628414 7.7430687 -4.9974775 5.779649 -2.3101046 2.1142933 -0.9273511 0.64323187 2.2678545 3.9077463 -2.1020312 0.7192718 -4.2671876 6.5482507 -2.6603017 -5.6646476 3.8238115 -2.2591128 -2.4444156 12.2416725 1.0932851 -2.9980128 -3.9191577 -4.9340024 -1.2487441 -2.8240418 -4.6705 -0.4365728 -2.4168384 4.3801045 -6.308058 4.474726 2.9476097 -0.8048301 3.7339702 2.805988 -5.1270084 6.8337245 4.8242197 -0.09329833 7.2393293 4.304566 8.855818 4.4858704 5.2780967 1.0765986 5.300633 -2.8807049 0.09597396 2.8895464 -13.227196 -4.0929585 -3.2398176 -6.0166893 -1.7404735 7.1544185 -7.9407783 3.226551 -6.6484184 -2.2325644 6.980434 0.95508075 -2.1614342 1.7841657 1.6137357 -0.6277374 1.1768852 3.8415074 1.2602997 2.9753327 -7.805673 -5.453585 0.25738546 2.1778965 -1.0454537 5.016628 -0.18551466 -3.7735887 -0.567591 4.2475233 5.1781416 7.7486577 -2.0537221 -4.8622904 0.88447237 2.811253 -9.279356 0.18265952 -6.814083 -1.1356645 -2.4213536 -4.874943 3.5990481 -4.856139 -0.3449637 -0.71491647 3.0466926 2.42182 3.7399964 1.4347572 1.8551702 4.497595 7.175523 11.539029 -6.695033 6.4876823 0.7336042 -1.6366978 -3.3319411 -2.036191 -3.3697522 -3.349752 3.50581 3.31295 -4.800077 0.29377574 -1.4139894 0.4790373 -3.97098 6.0458617 2.1029177 2.8635051 -5.2133503 3.2423098 -2.0384717 -0.24925841 2.7981803 0.4670335 -0.1274718	Azathioprine is a thiopurine that is 6-mercaptopurine in which the mercapto hydrogen is replaced by a 1-methyl-4-nitroimidazol-5-yl group. It is a prodrug for mercaptopurine and is used as an immunosuppressant, prescribed for the treatment of inflammatory conditions and after organ transplantation and also for treatment of Crohn's didease and MS. It has a role as an antineoplastic agent, an antimetabolite, an immunosuppressive agent, a prodrug, a carcinogenic agent, a DNA synthesis inhibitor and a hepatotoxic agent. It is a thiopurine, a C-nitro compound, a member of imidazoles and an aryl sulfide.
44123551	4.887397 5.5913196 -0.14779799 -4.8580785 -9.466093 -8.388976 -3.9685154 -0.6833857 4.470603 11.405066 8.909372 -6.239 -2.462497 9.255594 3.717176 0.03633165 13.283041 -3.7858915 -15.584262 3.4044251 -3.7885492 -16.771294 -9.640218 -2.9257069 -10.449017 1.5135012 2.5479076 19.806656 -0.9626754 -9.642742 0.9907065 -1.1264932 -1.54208 7.1573176 15.52522 0.83625245 -2.8279228 7.9187665 -3.7459643 1.4012161 -6.492714 5.862269 12.011285 -5.6754704 -3.8149064 -0.83170134 1.4066615 0.6175467 -2.1604297 8.559643 10.118039 -8.744375 8.583052 3.0126626 7.192859 7.032339 -1.876799 7.2013288 -2.9936671 -2.356932 8.475301 -7.9108744 -1.8924001 16.593853 -7.5806823 -1.7719054 6.3662515 2.895953 5.303748 -5.399105 -3.4320145 4.7465744 -14.59796 -0.35423338 2.9901743 -5.3931365 -7.7844057 10.52885 4.922563 3.6566043 -7.8432374 -3.6711664 -2.718157 8.437425 4.6534905 -6.979721 4.6599407 -4.9516873 11.326271 -2.8855288 3.2796936 0.10533484 -0.7127743 3.7987628 -3.604703 4.8906245 5.147063 2.4032114 -2.9275787 -6.944817 5.5524797 -10.154904 -10.006407 -1.2619334 4.8494153 6.758456 -8.159095 -9.823061 -2.6523895 10.209992 -8.873419 3.8268437 0.52879477 -1.8740631 9.809445 -7.7060747 -0.5361779 2.4689167 8.576093 10.47827 4.9959736 2.805235 -1.223062 -2.7200172 8.410225 -17.289484 13.753032 7.3405566 -6.5684667 10.937052 3.8944163 2.2782824 -16.380823 7.9740176 14.002335 4.5675635 4.3209944 3.040264 17.174774 12.543866 -7.8880467 -0.6839649 -2.376503 6.358198 7.083678 -14.609912 -7.536209 8.779213 -8.962597 0.4438402 -5.126848 0.38811976 -13.442482 4.045917 7.2902555 -1.5766565 10.426843 8.560212 14.140131 -7.0540485 -14.827364 3.7950454 -5.917959 -6.3150315 -9.898171 -2.7079058 14.167775 9.398389 -13.170267 -1.546745 4.827592 12.113045 1.2353189 3.9698448 -5.108394 -4.39766 6.202222 14.494906 -2.725782 -0.647787 -3.5058506 3.1445189 -12.293219 0.1462132 5.117797 -1.3833274 -7.6411448 1.645935 2.6615438 2.1127434 8.441383 11.446405 6.226118 -5.870388 4.724016 2.8452735 10.581863 0.6781079 2.5838068 5.793776 0.89172244 2.5692244 6.4042444 12.381591 3.770278 3.070129 7.2443123 -1.3351016 3.8772938 7.634678 0.08404617 -0.6887282 -6.8438516 -9.89657 4.0708704 3.1486843 0.5739608 -3.7345726 3.8713546 2.2085683 4.222462 -0.4883637 -7.191656 3.9490771 -4.7212405 -6.1344714 -4.690795 4.344051 0.7994151 6.5102925 2.336416 2.4857957 1.2193787 -3.9672315 2.3806243 4.2749496 5.954091 -2.3556445 -6.682423 -11.808799 -4.3461714 3.201114 -4.8253884 1.682051 -3.606758 -2.2427185 -1.117414 6.519305 -4.4911613 -4.8204317 4.5594788 1.3363585 -5.1067023 3.5744908 1.9024787 7.663299 5.63905 -6.793315 1.0458734 0.49221545 -7.3002706 -3.166664 -5.3535347 -1.7008607 -4.311997 -0.9271207 3.5333192 0.2434589 8.473286 -3.8348396 -1.4176658 -2.230618 -0.14133093 10.470181 7.9874763 1.5515462 -2.864394 -0.7911298 -1.3570268 -4.055641 -13.470554 0.10476723 -1.2486331 -0.118659064 1.0921707 -8.674895 -9.770001 -2.2191396 12.685535 5.9931326 9.145413 -3.269272 16.718714 1.6428795 -4.757468 -17.517803 1.419591 -2.7364113 5.192468 7.58212	Fusidate is a steroid acid anion that is the conjugate base of fusidic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a fusidic acid.
21310926	-1.8304644 6.993285 -2.838469 -5.7710624 3.1058686 -8.21114 -8.525738 5.945013 -9.754005 6.731532 11.864325 -11.440578 3.5590646 9.2318945 7.6456656 -6.74712 2.3987598 -0.074705034 -14.792149 8.449752 -9.121786 -4.62871 -0.13083974 -11.952474 -0.06110443 1.2093306 -0.8176936 9.9455 -4.6088 -11.002805 -0.83849704 -1.9042394 -0.07665248 8.558452 0.39546672 9.175889 1.2742481 9.149383 1.2461869 1.5735799 -3.7139366 1.9353917 2.0360565 -6.4970527 -3.5976627 -2.3009846 11.617953 -7.3140097 -1.6270857 7.7229786 10.660183 -0.45726803 6.0058255 7.2042108 -1.2574035 -1.9379046 -2.3879654 -7.3643274 -7.618304 -0.80116296 -3.117592 -1.8996032 -0.102508515 5.5914445 -2.9549472 4.146005 -0.15503782 -1.1387306 -1.226002 4.4380884 0.22699156 -0.2082876 -5.611407 3.180592 -5.2877645 -1.7072452 -5.6070204 8.541584 11.571479 10.757683 2.3516157 -4.189854 1.8103235 2.7321222 -0.24831249 -2.454973 1.8787079 -0.3580615 12.534809 -2.4793177 -1.3148282 -4.319366 -2.0039165 1.3824877 1.7001067 2.4953716 3.9424248 -2.1080987 -4.6292033 2.4729435 -4.7126913 -5.7721653 -8.527373 -1.5640843 3.1637475 2.330879 1.9226454 -8.863006 1.4867967 6.2267237 -9.72098 -4.0499344 -10.228399 -5.2429986 6.6626434 -2.321158 6.2416916 6.592034 -1.6457387 10.368999 6.3336043 -1.9227352 -7.35343 -4.4676194 12.5774975 -13.172686 11.136471 8.418767 1.0004569 4.7820263 13.7523775 -1.9951416 -12.979932 8.263985 8.495104 4.7699704 -0.7614674 -8.145383 5.9879613 6.8079195 -7.0345993 0.4395015 -3.310733 2.2543342 15.319041 -11.730469 -1.8689886 4.4510255 -8.393949 3.1174335 13.057761 -8.927992 -14.853885 2.8089979 -4.082259 -1.5129243 6.4747677 0.004026547 4.2362785 -9.917796 -5.002647 -1.8231342 -10.177046 -1.5809507 11.249429 -4.9210844 15.166802 9.786667 -7.247269 -2.231537 3.2846563 0.42678747 10.875912 1.4152898 4.653209 -6.0725875 11.921469 4.767546 -12.629155 -3.233805 10.938633 3.169428 -8.588093 -0.74741995 6.3934665 2.176518 -10.444466 8.483498 -2.5518372 1.2992134 9.064317 -0.16482681 -0.29251936 -1.6039915 -4.5998015 -5.1264586 3.747767 0.89532256 -0.014566094 -0.39887774 -0.6110682 -15.150247 2.362929 4.8493233 0.5252037 1.204785 1.446377 -0.51983637 6.7637095 7.716451 -5.5293565 11.852269 6.686895 1.9424596 8.611232 2.309585 -6.286942 5.649924 -1.0454501 -5.1045575 0.88507617 -11.156085 -11.691111 -0.7470183 -12.039923 0.3064438 11.430713 -2.202933 1.646067 -5.314911 3.7485662 15.885197 -0.26539442 -5.3131127 -1.0399135 3.9871314 -2.9093616 0.15183443 0.9763673 0.8590047 1.7256511 -4.1568823 -2.1198778 0.485143 -3.7078469 -5.204132 7.940139 -1.0318882 -9.295443 4.911735 2.546036 7.405336 9.48889 -0.24129325 -8.490468 -2.0770288 5.546599 -5.597936 1.7906058 -9.950537 1.8138691 -4.792579 -7.2977314 3.7326007 -5.8226748 -0.44927204 -0.56833965 1.6416277 3.2203739 9.05815 2.5302107 -4.161291 3.6290693 11.444898 17.00541 -9.425853 3.1846972 7.300043 5.073193 -2.4626253 -12.615303 -11.444398 -7.7467036 12.090458 10.274192 -3.043733 11.586504 -1.8953855 8.041755 -0.10968269 6.3733544 0.43798855 10.579384 -5.7167034 3.4951556 -8.86922 2.7593057 4.5688825 3.157119 6.725923	MMP9 inhibitor I is a hydroxamic acid that is N-hydroxy-3-methylbenzamide in which the the hydrogens at positions 2 and 5 have been replaced by benzyl[(4-methoxyphenyl)sulfonyl]amino and (diethylamino)methyl groups, respectively. It is a cell-permeable, potent, selective, and reversible inhibitor of matrix metallopeptidase-9 (MMP-9, EC 3.4.24.35). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a tertiary amino compound, a sulfonamide and an aromatic ether.
117765	-1.2367718 1.153462 -1.2734026 -1.925525 -0.66025794 -4.9332767 0.018089667 2.840982 -2.1163633 2.5976434 0.45540157 -4.361948 -0.28948754 -3.78529 -0.77634645 -3.3820622 1.7841878 -1.6364312 -5.531886 2.43191 -1.6711775 -2.8394752 -1.3464165 -5.042015 0.3276224 2.8625617 0.7840479 3.0128574 -1.124473 -6.054407 -1.5768073 -0.55848503 -0.3017342 4.231841 0.9776684 2.557777 -2.2683387 7.211755 1.9413536 4.947769 -4.1609654 0.42184773 -1.949108 -2.4854047 -3.914235 2.2415056 -0.41873848 -0.3414579 -1.811011 2.817295 2.104742 -0.11291847 0.9807286 3.7934268 2.4078362 0.5283111 2.0967045 -0.8197908 -0.74625325 -2.0816329 0.36185095 -2.4148576 2.3589702 3.14572 -2.9831634 1.5888584 2.744525 1.048481 0.63509583 0.8192259 2.5436816 1.1001216 -4.973838 1.283963 -2.0875392 -1.727977 -0.9136267 0.2716571 2.9375842 3.1407745 -1.9311152 -3.528544 -3.4617286 2.6985579 3.3984413 -2.0089738 -0.12784523 4.8578444 1.4624633 -0.0979379 -1.5510489 1.8115056 -0.5846772 2.1454377 -1.7486075 0.48692924 -0.007231474 -2.8661404 0.8888215 0.0106677115 1.6499752 -2.0945013 -3.29959 -1.9046215 -2.6789656 -0.33786884 -0.69298434 -0.31802398 -0.6585994 3.260581 -2.4157126 1.1077336 -4.198885 -1.0959384 1.4828342 -0.73198456 1.4846191 3.9163966 -1.0126295 3.795045 2.217514 0.17933926 -2.3329368 -1.5446886 0.1735399 -4.148311 4.3841677 3.9756317 -1.3041227 2.3036087 5.0723634 -1.6151328 -4.311519 3.9335208 4.5930486 1.1392388 -0.36711913 0.53020674 9.223327 1.2233096 -3.052532 -1.154262 -0.48895738 1.7682532 4.263619 -5.643924 -1.6703717 3.5598662 -2.1047652 1.1101558 1.9500155 -1.2533535 -3.936943 0.2974113 -0.9987172 0.92528415 5.790522 2.5839293 5.170738 -1.0220529 -6.669276 -0.431153 -2.2287061 -2.4907112 1.030241 -3.3773594 6.9491496 4.3696704 -2.7915316 2.0904174 0.61108375 0.6536102 4.151533 1.8329551 0.9272053 -1.3229723 7.2070312 4.463736 -4.9946284 -2.4904125 2.3251858 -2.2887564 -5.2594357 0.70776653 2.7926683 1.779626 -3.9641976 2.5889554 1.0209063 1.538564 5.696479 3.1057153 1.2063018 0.23083124 -2.057097 1.2778451 4.226126 2.7952611 1.5977972 -0.32698128 -4.5044003 -1.4198387 -0.10412734 3.240133 -0.3032016 -2.6171849 3.0004644 2.2730281 -0.20079774 3.3384488 0.12468837 3.1026742 1.8319159 -2.151411 5.1571455 -0.8981354 -3.5145488 -0.850126 3.5079103 0.39077878 -1.0778351 2.1709347 -3.5548053 4.007821 -5.1232114 0.05191931 0.03369408 2.0420551 -1.9566075 -0.09655899 2.219771 1.6647751 -4.967711 -2.1440127 0.9009459 3.949088 3.0490541 -0.48250628 -2.3895729 -0.18606852 2.106198 2.1199396 -2.5553124 1.4280845 -0.24975052 -4.757297 1.3013667 1.0189033 -2.5263095 -0.073893204 5.715422 -0.9566888 -1.3670453 1.8542302 -0.8705795 0.31337634 3.803469 -2.0141854 0.65770864 -2.9388702 2.016261 -5.0114884 1.8235248 0.07443186 1.0892975 2.0945375 2.6445696 -0.69488907 2.454242 -1.6639401 -2.7232113 2.0002072 5.138849 3.196711 3.602443 1.1045988 -3.747686 -1.5420177 -1.8183827 -1.9087546 -3.4244697 -0.6916187 1.9325733 -2.8664744 0.7792777 -1.2637541 2.9304204 -0.24930702 1.6917998 -2.3388863 4.741614 -2.86069 2.7236826 -1.0894146 0.34088576 -4.694816 1.7807598 1.3475288 5.8545437 3.5318017	2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid is a tricarboxylic acid amide that is a Good's buffer substance, pKa = 6.6 at 20 ℃. It is a dicarboxylic acid, a tricarboxylic acid amide and an ADA. It derives from a nitrilotriacetic acid. It is a conjugate acid of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-).
25087153	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Tin-115 atom is the stable isotope of tin with relative atomic mass 114.903348, 0.34 atom percent natural abundance and nuclear spin (1)/2.
122198228	-7.072428 35.298813 20.687342 -0.123054504 4.356016 -88.412025 8.632719 -1.9473029 55.152847 16.548626 -5.1438937 -23.681768 -44.816868 36.783665 24.265604 -13.516809 23.404398 -34.97545 -107.9864 50.878906 -24.484482 -60.441547 -47.528168 -21.265156 -43.290554 11.679877 7.4869394 25.457085 7.544138 -22.124477 8.99937 -5.4438477 13.810936 37.426857 78.03561 -4.2699065 -22.035543 44.009117 8.578383 -1.9385316 -52.40152 13.738501 -10.428376 5.8714347 -11.362438 2.5149698 -4.7964973 30.568743 -3.7389917 91.5364 29.217924 -13.600552 42.407703 2.646559 64.908745 2.2597394 -18.474182 39.387627 -17.673208 -8.3418665 15.848782 -33.393784 -0.20938009 24.999863 -23.092737 -4.934256 14.7826185 19.088497 -5.5993915 -36.242786 2.0145555 20.712317 -35.498486 22.19768 3.866188 -28.411457 -70.12532 52.960396 -7.9227037 9.535111 -33.400005 -30.492928 -20.696089 10.129574 21.210669 -5.3676167 41.857365 12.434794 31.463375 -17.487986 -2.5561495 -4.6434636 -3.0877893 7.811645 -4.398544 -26.185696 35.383068 15.372778 1.0735776 -15.5821705 40.187332 -2.386727 -59.142452 -0.716738 42.04752 21.72835 0.7900776 9.453988 8.61222 15.99383 -28.793682 29.767002 23.652683 -11.503855 64.886444 -41.17947 -22.018541 18.509842 46.714146 34.109543 44.254566 15.066449 -54.697113 -15.235397 24.229368 -87.41628 65.81047 32.45883 -55.105637 32.6395 -2.4153614 13.825529 -46.575996 66.96327 94.83736 23.122452 26.900673 -14.540486 59.078705 58.51464 -39.58678 1.9835391 19.69432 15.699387 96.962456 -27.064108 -35.697014 68.27948 -55.028774 12.665804 43.760765 18.644466 -39.496098 13.541969 -3.467703 31.265915 79.75633 43.964916 83.07733 -17.714207 -76.29213 5.609383 -34.779915 -0.9024748 25.968904 -10.1090145 125.97514 29.47934 -41.854927 -1.4700849 34.20091 47.31483 34.953506 -14.80945 -13.705897 6.6234694 50.692566 48.3458 -10.885177 -4.290417 -49.7499 11.556311 -42.67894 -1.4381286 5.4185243 -18.264912 19.009989 -39.23688 13.852937 -6.937647 26.260027 23.572906 8.061137 31.956705 2.9616394 34.96744 5.3513484 3.2966294 7.816897 9.90943 8.031128 -4.426956 24.770956 57.610474 26.653788 -4.947207 -15.891112 2.5471964 -2.931711 38.073757 9.610781 -11.018728 -37.52337 -19.394619 -25.174713 34.866764 -7.814199 2.9228187 21.462736 -31.415598 -12.5748415 -11.118616 2.580876 41.142376 -15.858187 -45.67923 -43.33658 9.82136 25.04468 17.289976 3.1653488 11.446414 17.039047 9.931073 -12.508516 4.277298 53.01072 -2.751598 -60.038193 -26.366024 -17.869478 -10.87942 -3.2867193 -6.7879486 38.839382 12.987816 5.2012973 -32.463562 -9.318867 -9.045413 12.841581 13.742714 -30.42523 23.78365 33.659286 39.429993 -2.4028056 -66.848175 -31.80484 17.492546 -34.992367 -27.43442 14.276884 -3.0335104 9.66127 -20.942762 32.58867 20.532675 39.66117 -6.107854 4.569302 4.9531674 2.0038886 0.9405308 69.29498 65.37215 -3.8318403 -31.142616 31.112577 26.816717 8.389821 -17.646925 5.586643 -1.2307049 43.635773 -38.64824 -27.569937 -21.25856 53.423264 15.98613 14.374383 -22.05715 75.58811 -3.8143463 21.893955 -59.34835 -9.192298 -18.288044 35.269928 15.83406	Beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucodiaose branch at the 6-O-position of the nonaglucan central sugar unit.
52952633	5.436138 21.450396 2.2279732 -6.8587284 -2.5838726 -35.115456 -8.848796 3.2655826 10.309933 13.279092 10.886091 -17.172087 -16.551859 22.74345 8.13034 -7.04802 19.089165 -9.871298 -54.24368 22.528131 -19.15637 -31.24334 -25.167027 -13.740186 -25.335285 7.771373 2.4489908 29.31203 0.04623036 -18.721819 9.131172 -7.5649867 0.6524626 22.425772 46.522034 -3.6422486 -6.860672 24.956474 -0.6646792 1.3380898 -26.256094 7.9895983 4.4138927 -3.744821 -11.464228 -9.0102415 1.8398707 5.233841 -1.0760331 41.137897 23.913681 -4.444703 17.603098 1.6111959 27.395424 3.6528099 -9.070773 15.482496 -11.273475 1.7679996 8.0406685 -21.845415 -3.3245292 27.214458 -7.188384 5.337122 8.3542595 13.277164 7.6410375 -17.360048 -3.9025173 6.924117 -26.26019 10.260032 2.7642004 -14.741245 -36.685318 36.98049 3.4194531 16.78475 -29.66221 -11.31316 -5.707378 17.481571 11.949323 -12.728629 13.059219 -5.4627056 32.58145 -16.713036 -2.1950305 -0.46577805 -1.3582593 7.5582824 -9.4618025 -2.7945096 11.342704 2.618055 2.764666 -6.943377 18.102333 -13.093581 -30.839191 -0.333704 17.112032 17.500277 -4.4964366 -10.602429 -3.3522515 16.30907 -15.654852 10.426323 1.0457561 -4.726267 32.52773 -20.159603 -4.656865 13.4862385 28.993921 22.264605 19.732563 9.561127 -22.272415 -12.355578 21.360302 -54.359127 45.91554 18.646303 -20.904722 21.737295 11.300369 3.853984 -39.107513 40.134613 51.019352 11.030083 12.625277 -4.782286 29.833454 33.685326 -14.182428 -0.651812 1.588783 13.400327 40.943085 -21.232195 -19.489044 37.53616 -27.82397 4.689753 13.300309 5.917515 -28.46097 11.027649 -4.6513877 4.1146936 35.51695 20.105486 42.33442 -19.508188 -42.204094 6.5566945 -21.216139 -10.02199 9.335003 -7.8203454 61.739456 29.870522 -27.560558 -3.2416787 12.488547 30.227217 12.180098 4.7748914 -12.943033 -1.024734 20.48553 27.011766 -16.420914 -9.938315 -13.563906 5.453195 -30.60442 1.3093555 7.859828 -7.3498588 -1.7419446 -10.794132 6.4146748 4.445418 15.890424 21.60079 8.938856 8.864908 2.0941494 7.119372 10.605593 1.4589499 7.889676 10.363321 2.9904578 -7.4714427 14.228467 37.76322 12.209091 -1.0015144 -0.21409613 0.8561851 2.5176535 20.687412 1.7913926 -11.209423 -9.28281 -16.394018 -5.2127724 16.379704 -0.64049584 -9.208064 6.1630435 -10.091181 -1.0841103 -6.5505915 -9.418468 13.295137 -21.90457 -16.107769 -22.754797 2.584443 4.547052 11.668163 2.1565099 7.059618 8.741396 -0.41605783 -4.1912227 5.8977094 24.326885 -2.8205018 -27.077236 -18.011612 -12.570058 -10.185093 -8.8816595 -2.2589424 12.722172 4.227998 9.85277 -12.528671 -13.701622 -8.947013 17.236126 11.592068 -9.645448 13.186311 9.349039 18.743626 9.500877 -32.42972 -14.9809265 1.7208486 -20.530125 -7.1885643 -6.0896263 -4.5840836 -0.5787716 -5.8854446 7.676595 1.4911255 29.18979 5.2037287 1.9133996 -11.586989 5.7289925 8.265389 33.22352 16.398106 -4.7743936 -11.923397 10.128634 2.8098 -17.677107 -12.562028 -3.2527666 12.206087 20.007885 -16.063942 -11.702178 -20.15808 29.354704 10.998401 12.456842 -5.63282 37.811882 -4.500749 5.7493224 -38.43809 0.9805492 -13.146491 5.701746 16.402206	Pescaprein XXIX is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a hexanoate ester. It derives from a (S)-2-methylbutyric acid, a trans-cinnamic acid, a jalapinolic acid and a hexanoic acid.
11082	-0.4400479 1.5062392 -4.2722077 0.43638563 -2.2146544 -5.322957 -0.58607405 -0.43058866 0.6408113 2.635215 0.9226607 -4.263307 -1.8734642 1.3198988 -0.86077785 -1.4468111 3.4963238 -0.2549131 -4.442838 2.8660123 -0.6417075 -5.1686416 -2.3904815 -0.13519444 -1.2939837 1.2146187 -0.30554065 1.4637785 -1.421732 -4.5219617 -0.10530065 0.31114376 1.283404 5.5816846 4.2028666 1.5521837 -2.9446876 -0.6384243 -2.491675 1.7301003 -2.8921344 3.451332 3.7706158 -0.019702181 -3.474965 0.8352919 1.1394114 0.2699759 -1.237827 -0.04318986 2.2704175 -0.71224314 2.2657912 1.3677909 0.023064464 3.28244 -0.81729007 0.54564214 -1.0926077 -2.0628712 3.1678026 -2.4665127 0.41820464 4.659335 -5.179105 0.2516808 2.5293725 4.3010883 -2.2071648 0.22467634 -1.0179886 3.1525257 -5.922382 -3.1658165 -0.15895262 -4.8246717 -3.073264 1.9671228 2.6591678 4.226759 -0.89118856 -3.2541945 -0.8936498 4.702 1.2046957 -0.29793382 1.6602393 1.4687474 4.1904354 -2.4809856 -2.3206165 -1.227911 -1.5772314 3.6925318 -2.8840322 3.1080942 1.5650126 0.99882054 -2.1933792 -1.2803348 2.728254 -5.33792 -3.0868843 0.4059765 4.071693 -0.49844137 -1.8264985 -2.4999402 -2.733327 3.9652288 -1.3690814 0.35301626 -2.9245033 -2.7819462 3.4185734 -2.7891955 3.3961654 1.2555203 1.1421893 3.9415214 0.50127774 -1.9188331 -2.815296 0.13033372 3.6571052 -4.522801 7.2740903 1.280716 -0.90329605 3.0233965 2.1298804 1.0332791 -4.262177 4.11395 7.42714 -0.4002334 1.8668532 1.5459012 4.3950067 3.4518764 -1.3509403 -0.4092679 -0.11015238 0.882736 6.509302 -2.301399 -4.721887 6.420633 -2.353295 -0.5747944 2.2468383 -1.5814984 -2.8967352 0.17553061 0.23272128 -1.0661129 5.4706283 1.7102913 3.5263135 -4.4839153 -3.7612383 -0.6443163 -6.2034345 0.6672957 -2.2160492 -2.578 11.026796 4.150706 -3.6247485 -3.6090584 0.71532303 2.0097523 5.142015 1.0781788 -1.1505185 -2.6805036 3.3723578 5.413974 -2.1250825 0.8284289 -0.98840135 0.03123425 -3.8260598 -2.7055037 1.4759189 -1.377474 -1.6208868 1.2253324 1.3608024 -1.3019582 6.535439 0.70976806 2.7749805 -0.9511308 0.29902235 0.9037781 2.6509705 0.7272674 0.11494039 -0.005089622 -0.6914202 -2.9171276 1.2751076 4.140087 0.30171964 0.88866335 3.3629405 -1.4903959 1.6278535 1.2071035 3.760262 0.70923 0.61221707 1.4927614 2.7018528 2.5995452 -1.1349936 -0.3633935 -0.1767626 -0.89051354 1.9058093 -4.100195 -2.3449836 -0.24003252 -4.606726 -3.098991 -1.1811912 -0.39924395 -2.4334795 1.4122268 1.6307467 2.7903724 -0.85789764 -0.23053603 -0.6477791 1.2261051 1.014052 -0.90007424 -1.2698579 -2.764641 -0.6725667 -2.057094 -2.509339 1.5022335 -1.6466405 -2.2034364 1.1295077 0.82687336 -1.9768684 -1.4927802 4.178941 2.5674584 -3.862271 0.41701958 -0.45479536 4.078066 2.828122 -2.388989 1.058635 -1.4383432 -2.526252 -2.4249487 -3.9296255 0.06326875 -1.084649 -2.488676 2.5658307 3.0039806 3.1919425 0.4115822 0.3089725 -0.09513143 0.8251269 3.0842357 2.760215 -0.17982689 -0.1719285 0.08573833 -3.360811 -1.4220244 -2.2916317 -1.1509659 0.9224949 1.1052076 0.8967005 -2.598987 -1.9463912 3.2744977 2.6677308 1.2580719 4.72559 -4.9903135 5.1802626 0.09307035 -1.675284 -7.6095448 0.8356944 0.95369905 2.509663 1.9828954	6-aminopenicillanic acid is a penicillanic acid compound having a (6R)-amino substituent. The active nucleus common to all penicillins, it may be substituted at the 6-amino position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics. It has a role as an allergen. It derives from a penicillanic acid. It is a conjugate base of a 6-aminopenicillanate. It is a tautomer of a 6-aminopenicillanic acid zwitterion.
24424	0.054276973 -0.047702268 -0.12869504 -0.1351228 0.039025173 -3.315993 -0.8956888 1.4569029 0.2195212 1.8180662 3.3998644 -1.7367558 -1.4373765 0.61337566 1.6201718 -2.8274138 -1.3743424 -0.59525925 -2.8854778 1.2308462 -3.3363156 -1.1304016 -0.81530195 -0.70863897 -0.10461541 -0.92249405 0.16729128 0.12651147 -2.8833766 -0.42373043 -1.9458373 -1.1377794 -0.65649605 1.9831836 0.15526262 0.9559079 -1.143822 1.3560146 -0.90960085 -0.29676384 -0.50921386 -0.76611173 0.9405362 1.6106327 -1.1734478 0.89586645 2.5420542 -1.4735793 -2.6772614 1.0644333 1.6663604 0.5567363 2.536024 2.133813 -0.63569623 1.7553529 -1.75968 0.31079084 -1.5465587 -0.93440855 2.0082278 0.17781095 -0.5292269 -1.3615838 -1.7946802 0.5686437 1.2458452 0.89278066 0.51694 -0.040225 1.0453702 -1.4406823 -0.53058887 -0.8214619 -1.4951391 -2.0279865 -1.8402519 1.2404778 2.756701 2.297296 0.9868501 -1.8715075 -2.011373 0.5395807 -0.28996894 -0.6023387 -1.830782 2.1394758 1.3158491 1.3273013 0.1584787 0.22012289 -2.9270039 0.8407844 -0.96116847 1.0815604 3.8749132 -1.2318592 -0.7118169 1.4998995 -1.9239889 0.5191785 -2.0622597 1.1044577 -0.06732566 -0.4178257 -0.9333557 -1.734014 1.2096721 0.055213615 -4.8234425 0.45425832 1.180428 -0.95422804 1.7222764 1.2069895 0.4773581 -0.62609583 -1.0508662 3.0763314 2.9249656 -0.8780529 -2.4716666 -2.5771968 1.039568 -0.2599655 2.1622486 -0.8477793 1.0229671 1.0682561 0.5735863 -1.1066481 0.21082456 1.0788149 -0.2317763 -0.39136526 3.6937194 -1.7524617 0.7571547 0.83111864 -1.6896607 -0.116058595 0.15223834 -0.33150882 3.1596777 0.9219096 -1.2916149 2.2329733 0.9335224 -0.76373005 1.3964717 -1.7422771 0.8819504 -2.3474598 0.43620932 0.13787475 0.92803967 -1.0505337 -0.042254567 1.1104025 0.042147547 0.3063473 -2.1839993 1.8071208 0.889662 -1.9163706 1.0892937 -0.25669897 -2.153662 -0.47275537 2.408289 1.0223308 1.4612726 -0.2994971 0.03768272 0.5950011 2.6558907 3.1688778 0.73297834 -0.71363187 -0.27559942 3.225399 -1.0371486 -0.13758156 -0.18331745 0.8241147 0.07721269 1.2579976 1.213879 0.40112066 2.0296834 2.8282166 1.2500249 1.521009 -2.2341452 -1.5010687 2.4401815 0.40134963 -0.99560213 -0.5763775 -1.7790998 -3.76471 3.078198 3.3751442 0.47270712 1.0057139 -0.009159513 0.9079808 1.6087168 2.8969753 -2.4314048 0.29497924 -1.1097192 0.8563966 1.2470179 -0.85699165 0.4252174 -1.1946499 -1.6476163 -0.16950963 -1.0388412 -1.0229988 -1.7552482 0.7688059 -0.07636767 -2.7522442 1.3752811 0.6198349 1.0710683 0.07689488 0.025154881 2.6884925 -0.15574332 1.7820272 0.31471732 -0.15181789 0.898683 -0.23561496 -0.6823025 -0.6822548 1.4181654 -1.4683963 -0.99759847 -0.036840584 -0.36096507 0.79456115 2.860338 -0.19654515 -0.7133659 -0.13609962 -0.14377052 1.4986374 1.2655103 0.11391003 -2.182425 -0.21673262 0.10762364 -1.4425195 1.093747 -0.8060113 1.293502 -0.83977735 1.3067353 1.0848553 -0.2619034 -1.5153996 -0.35237134 1.9057224 0.6659181 2.174108 1.1435368 -0.67460823 1.2368081 3.977745 3.067963 -0.33556783 2.2146945 -0.7251134 1.0862498 -1.0046389 -1.3419957 -1.4650686 -2.3222597 1.4734751 4.331265 -2.70931 2.1740355 -0.4912456 2.363984 0.90517026 4.5612783 -1.2409897 2.2861054 -0.9473328 -0.22882137 -1.335111 -1.3787795 0.910588 3.1353996 0.6206251	Zinc sulfate is a metal sulfate compound having zinc(2+) as the counterion. It has a role as a fertilizer. It is a metal sulfate and a zinc molecular entity. It contains a zinc(2+).
97538	-0.7605546 7.937164 0.10036105 -8.479688 1.8609754 -11.695101 -3.5923681 7.139816 -4.866873 3.5737822 6.824338 -9.624707 2.357227 -2.0836027 -0.33145875 -5.5944376 -1.7397275 -0.028908912 -9.895515 6.744964 -9.458245 -8.289505 -4.7160773 -11.877581 -2.9601393 3.9714887 4.143233 5.737461 -6.2043552 -9.424195 -3.4037933 -4.6170154 3.2304602 7.5173755 1.866175 8.241505 -1.2767025 8.65423 2.0554185 10.167282 -4.7040195 -1.0973382 1.0237842 0.41781756 -10.099465 0.50410813 4.622122 0.07310942 -6.0652995 5.105221 9.416525 2.063426 2.9033518 7.220772 4.966553 -2.9167204 3.3440838 -1.3061169 -2.7185783 -1.8065627 -1.1750847 -4.8459835 5.0338416 5.178481 -4.5571947 5.7626987 4.2733 3.063786 -0.57650983 2.637937 2.5541985 3.6516974 -5.13285 2.2017694 -5.377676 -2.972264 -5.24329 1.3135085 4.14876 4.9159226 -6.7398176 -8.035045 -2.1641972 3.9332979 4.7290483 -5.1593456 -1.4010503 5.3882656 6.074352 0.15425521 -1.5491202 0.101609945 0.25219858 6.389523 -1.0048742 0.29882184 3.150016 -4.85485 -6.1896043 1.6430652 1.1241571 3.4658473 -5.832286 -4.6625667 -1.4757541 -2.2719388 -1.9435018 -2.7540827 1.135828 5.735413 -7.8402743 -4.6402063 -7.717768 0.27003613 0.8257959 -3.600285 0.97781676 3.2758071 2.0912778 8.226543 3.6596522 -0.62284523 -7.8595805 -5.358091 7.004479 -7.105816 10.774481 10.636139 -2.012283 2.529281 8.555774 -0.36934137 -6.7568984 7.209697 6.4700327 0.15882154 -2.679339 -4.3486657 14.265455 1.5393852 1.0366613 -1.238847 2.4459047 9.177566 14.317003 -11.240317 -2.2456708 9.37374 -7.35243 1.9325687 6.9083304 -3.652606 -7.8393826 0.84430474 -1.0441008 1.1370274 8.370344 5.2788935 6.3281145 -4.622722 -11.584498 0.674899 -5.6760406 -5.5023375 4.2485566 -8.735033 14.48307 6.854084 -7.8283734 -2.1722667 -0.7862197 2.5957098 6.15982 -1.2538769 2.8706026 -3.5888076 16.65807 7.260666 -10.707427 -7.715158 8.646814 -3.103191 -8.466592 1.6283892 6.502192 6.1976347 -6.796308 1.0108639 2.7703414 3.8534048 10.566802 6.448879 0.81620085 -6.3870273 -8.447609 0.81639415 3.851074 3.4410985 1.7714306 -3.6445644 -9.070351 -8.141819 3.3839996 6.6152 -1.1531584 -2.855485 5.2020206 0.74029106 7.1859226 5.7789464 -0.87453175 5.1009545 1.6574851 0.011730298 5.821537 1.8763415 -9.223061 -0.5529318 4.298431 -0.84238374 0.67966473 1.8958917 -8.365783 2.468196 -11.878877 1.0341771 4.027733 0.45160908 -5.7164416 0.53883684 0.6117601 7.657603 -6.1098375 -4.8812957 1.4385304 3.2511399 2.3300643 0.79909456 0.2410173 0.5732545 5.0049458 -2.8131714 -2.7001328 -0.73201513 2.1963348 -6.0903516 3.7554927 -2.0281982 -7.733819 4.269652 8.299113 6.65542 2.1621852 0.38997743 -6.9896226 -1.870075 11.053665 -7.6949573 0.94206965 -6.476292 2.8424542 -8.957889 -2.9486728 1.134615 -0.95164806 -0.6073526 4.614346 4.1057677 8.407245 -1.324723 -1.6221118 1.8532509 7.9652834 10.042934 12.988168 -2.5887375 1.3534613 1.0794082 -0.8439286 -2.1455815 -9.314467 -3.448319 -1.517466 3.7125466 8.629025 -1.5738554 2.998525 0.7697512 6.6919055 -1.5392896 14.5577345 -0.34136343 7.2392325 -4.0473385 2.6666846 -6.943142 2.6874046 0.54397523 7.214721 4.7688127	S-(4-nitrobenzyl)glutathione is an S-substituted glutathione in which the thiol hydrogen of glutathione is replaced by a 4-nitrobenzyl group. It is a C-nitro compound, an organic sulfide and a S-substituted glutathione.
68037	-2.0158834 2.631751 -1.8729203 0.37301984 -0.048872143 -1.326724 -1.3695655 2.1999023 1.6811599 -1.1998142 0.1619361 -1.779547 1.0375316 5.0683856 -0.26268023 -0.97255254 0.6057844 1.5157286 -4.6633463 1.5273355 -2.3511283 -0.80765057 -0.37741053 -1.522598 -1.4215548 -1.1829711 -0.5558207 1.0657644 -0.8956529 -1.4091253 -0.5017779 -0.45614898 2.854824 2.6095958 1.7415437 2.4386234 1.3207035 0.3801919 -0.038008798 -0.91647995 1.224713 0.6369031 -1.037401 -1.6777611 -1.8695337 -0.12066096 2.0357292 0.38696995 0.679913 -0.111765526 2.1734288 -0.719883 0.49257982 1.9607537 -0.93797064 -1.503391 0.055249423 -3.0473583 -2.2145698 -0.1261636 -1.4317776 1.4356407 0.78745145 0.9272701 -1.8198482 0.46265715 -0.5430878 2.610564 -0.00010456145 0.040531054 0.5477643 1.9373623 -1.0227892 -1.7440454 -0.7209352 -0.19748792 -2.2705824 1.6329406 2.5842333 3.3159704 0.3734244 -2.340985 2.0771563 1.6129619 -1.5966398 -0.091907166 1.5510567 0.69705 1.6938584 -2.1449203 -2.2164514 -0.86080045 0.4147514 0.8288089 -1.0760851 1.3467355 -0.09788211 -0.28856915 -1.4135262 -0.23591194 -1.6878616 -0.57324827 -2.67656 -1.3607128 2.573093 -0.99297273 1.5139033 -0.6777017 -0.8675247 1.6118244 -1.3405693 -2.8586197 -0.94290316 -1.236833 2.9530284 -1.1049223 2.1826487 -0.4234249 1.8055173 2.4213533 1.3191226 -0.8586267 -5.237944 -2.292148 3.0012841 -1.7463915 4.56398 0.80070865 1.5747223 2.310397 2.5062943 0.028883964 -3.6143472 1.0007558 5.550481 1.0362481 1.5025064 -0.8148581 2.8010778 4.980628 0.6473719 -2.0951095 0.49425107 3.6216483 3.4258997 -0.34440452 -0.5881525 2.0951147 -2.699149 -0.41062012 2.242929 1.2124672 -7.4941463 -0.8200786 -0.4426389 -1.46507 3.2279346 -0.3557693 0.49077526 -3.8568287 0.1943298 1.1709623 -4.1617947 -0.95863956 1.630591 -3.8251472 3.2307293 0.9975267 -0.9258611 -0.9858248 -1.3539164 -1.3688606 2.9736934 -2.5261402 1.4505868 -1.2546155 1.1529723 0.14355505 1.5974462 2.1651676 1.1223832 -1.436316 -0.7138691 -0.44467366 3.2203023 -3.0288808 -1.7893436 1.7278166 0.66583186 -1.5783726 5.135426 1.4183902 0.09071759 -1.450728 -2.0744772 0.47274658 0.7947591 -1.8992584 -1.3182251 -1.2880303 0.71894264 -3.2753499 1.5881095 1.602745 0.19169658 3.3004656 0.5775358 -1.4949281 2.8326492 1.3813497 1.5746939 2.9242976 1.6976975 2.6231997 3.1169777 0.88375777 0.43836606 1.8827742 -1.6370486 -0.15742743 0.18675844 -5.0046854 -2.3568144 -1.2239655 -2.842477 -1.5798779 1.5440867 -3.14048 0.2279726 -3.3561645 -1.8228159 1.9214902 0.6102523 -0.2709418 -0.6371222 -0.1526703 0.9879328 0.51768404 2.038897 0.22265731 1.6309549 -3.831271 -2.7916982 -0.6442808 1.0148784 -1.2455142 2.8192558 0.80192184 -0.09831589 0.40663907 3.370607 0.7490518 0.8059236 0.62691 -1.8235748 1.068075 1.8085964 -3.4338102 0.31366372 -1.0990753 -0.7524964 -1.4146181 -3.4421196 1.9753027 -3.394458 -0.21333736 -0.71609014 -0.07665912 0.7547076 0.39730254 1.4352632 0.31181955 0.09603466 2.5708578 2.5541265 -0.9554986 2.1709518 0.19045493 -0.45090708 -1.6566666 -2.1371543 -2.51689 -1.8850688 1.9158924 2.1138048 -2.297556 -0.9238703 -0.049880147 1.9586147 -0.85282797 0.18970568 -0.5254234 3.3356662 -1.8140846 0.17861101 -0.9753111 0.15750077 -0.32717067 0.31789282 0.57970935	6-azauracil is a 1,2,4-triazine compound having oxo-substituents at the 3- and 5-positions. It has a role as an antimetabolite. It is a member of 1,2,4-triazines and a nucleobase analogue.
1778309	0.842248 7.627263 0.64031947 0.49784482 1.1511161 -11.939969 -0.9341255 5.466043 6.9206724 1.7555666 3.5941927 -5.9284725 -3.371662 8.720554 0.7276039 -3.4789572 2.0064492 -0.65441346 -14.139862 6.4300942 -6.5075455 -7.3136683 -7.663772 -3.3183866 -5.8622513 0.15618196 -0.9269975 4.193339 -1.7679533 -6.0063796 -1.2406788 -1.3712038 3.1279428 4.144003 8.989826 2.1382077 1.5020065 4.613118 -0.4522558 -1.0921395 -4.6516366 2.9296076 -0.4906906 -2.3796926 -4.872065 1.1650378 2.9023328 1.4091256 -0.9775387 3.6355019 8.623717 -2.0333996 4.082055 3.3542914 5.83642 -2.994612 -2.2096236 -2.7981775 -5.0934973 -1.3546054 1.6926342 -2.0530584 1.7849456 2.7608633 -2.5419157 1.7090657 1.5792587 3.2750144 2.1789708 -3.1010015 1.754712 3.079699 -5.1078033 2.0482166 -1.1934772 -1.6262932 -8.335805 6.070504 1.6571182 2.8921402 -2.2015994 -7.2884393 0.048568018 1.0088354 -1.1207303 -1.1177093 7.351914 4.001499 4.6937385 -3.6116369 -1.6992053 -1.7710216 1.890725 0.7887435 -3.3994904 0.1259057 5.8504047 -0.34722376 0.21728286 -1.2021086 1.744944 1.6521714 -8.545391 -1.0963005 3.2504907 -0.7187811 2.7496557 -1.8705835 1.9091519 5.856034 -5.463279 -2.2923532 -0.5032695 -1.2000525 9.453031 -1.7302719 -0.06981081 -1.789331 6.882988 4.6298747 7.6648 -1.488153 -12.105755 -2.5826883 5.2849135 -9.054626 10.930521 6.221968 -0.80668175 7.275726 3.1033883 1.7059695 -7.9743223 7.4088364 13.804793 2.5354152 6.5972757 -0.3331757 8.044988 8.690472 0.8755946 -1.7519137 2.4371562 4.432127 13.342615 -2.91121 -1.8858255 10.864967 -6.2085104 0.73648083 7.495216 1.4889832 -11.974622 -1.7537328 -0.25489727 3.2400622 9.534487 5.303134 7.543914 -4.191339 -5.8757544 1.1351049 -9.475238 -2.899328 3.0899143 -6.2601924 15.097321 3.5214229 -7.491603 -1.6248474 4.016533 3.6041954 6.3385124 -4.0438347 0.29551643 -2.0224686 7.7279863 3.3536668 3.9282372 2.7052958 -2.5535324 0.82603407 -4.886625 -1.9279268 2.8209667 -4.239148 -0.060247183 -2.6852767 1.3341787 -3.1497548 6.61442 3.214166 1.9003663 1.0144361 -3.659617 3.8849998 2.4074042 -2.1578622 -3.736539 -0.4864654 -3.1497915 -4.912802 4.118005 7.162528 4.3480067 3.379732 1.2054263 -2.6441517 4.311266 5.3965063 2.2494724 0.35348538 -2.6843023 2.0096662 -1.0971185 3.1152844 0.22107853 2.983552 3.01973 -2.8592892 -2.3974829 -7.6437855 -3.4256442 1.72715 -4.1223183 -6.566238 -2.9621992 -2.5019333 1.2540555 -3.4200583 0.04077591 4.305393 1.3934908 2.369092 -3.160698 -1.9800694 6.7991138 -0.89370537 -2.6984758 -2.6370158 1.6283016 -4.7588615 -4.275529 -1.8115995 5.1777735 -0.38093707 2.4557517 -1.8443588 -0.8918188 -0.95135736 5.192576 3.410727 0.37593 1.2688717 0.7976966 5.4988623 -0.09131272 -8.8390875 -3.4416187 -0.12214543 -2.2651649 -1.5590013 -1.1693391 1.165396 -0.70078886 -2.767872 1.2712338 0.8318571 2.183077 -0.47558334 2.1259792 1.9011064 3.2402647 -0.52404076 9.198964 5.7699285 2.8917027 -5.110536 0.7372326 2.3356404 0.8077397 -5.884287 -4.0564194 0.5468164 4.6188626 -6.0212474 -2.153504 -4.4935665 5.0196404 1.0436106 2.2145958 -1.4004064 9.657606 -3.2942076 1.9898256 -4.8237443 -2.9812708 -0.41915295 2.55801 3.889118	Uridine 5'-monophosphate(2-) is a pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of UMP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate(2-), a pyrimidine ribonucleotide, a pyrimidine ribonucleoside monophosphate and a ribonucleoside 5'-monophosphate. It is a conjugate base of a uridine 5'-monophosphate.
135403828	-2.5881975 9.561984 -4.415869 -5.351031 -1.0075018 -9.174018 -3.5649593 7.9649415 -1.6185923 3.2721124 6.224618 -10.471482 0.9353174 5.9268394 1.5859029 -4.7906065 3.109691 0.20176658 -14.498219 6.35383 -8.426643 -6.191898 -5.9645815 -9.978075 -3.6065233 0.65466344 1.3800019 7.623409 -3.4246616 -9.507629 -0.7733419 -3.9662871 5.4288177 10.380308 4.900058 8.219117 0.82021916 5.6090994 2.7302167 2.8698258 -2.5169947 2.1260152 -0.3445914 -4.5754423 -8.465985 -1.1340982 6.0059776 0.70449424 -2.0113282 6.2015953 8.653352 0.44083476 3.4860287 7.6441994 2.5136967 -3.03765 0.038502213 -4.613942 -4.641463 -2.7282116 0.2197917 -1.6263084 3.8913162 4.337542 -6.201961 3.764952 2.7996738 4.0414286 -0.8065232 2.652542 2.3698134 3.9697428 -7.7084064 -0.5590172 -4.6077156 -1.1997836 -6.420942 6.5180526 6.53635 8.643371 -4.447411 -9.187447 1.3613164 6.7386875 0.58012384 -3.6305292 0.9553327 2.785984 8.830728 -4.335683 -2.968943 -4.015883 0.8314064 3.350102 -0.93066734 2.3877091 2.029549 -4.2327585 -6.6744604 1.6323719 -0.5286392 -1.667383 -9.618192 -3.6409633 4.11483 -1.3183215 0.7764126 -1.382429 -0.49019843 7.071596 -6.0529637 -3.8219278 -6.146258 -3.0230365 7.7606673 -4.3605905 4.648118 4.2047086 3.6726687 10.391222 2.9907012 -1.6654265 -11.057023 -2.9075687 8.258752 -6.5314255 13.226876 9.248691 -1.5441692 5.916147 10.423458 0.6531235 -12.658284 6.631592 12.417063 0.8981375 -1.1059799 -2.8908257 13.492645 7.1916246 -0.97654396 -3.4294357 2.1576657 9.852446 12.999673 -8.552451 -6.6090283 9.940448 -10.059912 1.8005112 9.475107 -2.6190991 -15.794219 2.3735323 -2.6800637 -0.5291279 11.544233 4.0692906 5.680143 -8.52716 -7.1748967 -2.0102198 -9.951849 -4.963609 5.5247793 -10.519514 17.029594 7.492898 -6.389649 -1.6543247 -1.2227281 -2.349823 8.864593 -2.1452043 3.4533207 -3.5467699 10.210738 5.190897 -5.7716346 -2.7718613 6.830638 -4.2336154 -5.064349 1.2196329 8.029949 1.0786585 -5.8565974 3.4510407 2.4708335 1.7323723 14.021282 3.240284 -0.48124832 -4.2791376 -6.6288366 1.3757472 3.9020813 0.98758435 2.1269062 -2.5603793 -1.7334936 -9.742564 3.8067772 7.899187 0.5346582 1.59992 4.223625 -2.858434 8.590631 5.1543784 0.78000695 9.573533 4.7966285 2.2297812 9.504072 3.7954488 -4.837847 3.7869701 1.8966757 -1.0425272 2.4869573 -10.538244 -10.403931 1.2393334 -13.495399 -0.47668022 3.3884335 -3.6366415 -1.3989357 -0.9153935 -1.4806567 7.908761 -3.6723022 -2.9395516 -1.3901379 2.2247088 3.3856282 1.5150083 2.165592 0.08508016 3.4427147 -8.221207 -6.2578635 -0.31171277 -0.25104335 -5.3073626 5.739635 -0.55410874 -5.7043343 3.4976223 10.526574 5.2478943 5.2847447 4.614801 -5.058312 0.97644407 7.424938 -8.141915 -0.3669155 -7.1367383 -0.8819771 -6.942617 -6.9877677 4.4040947 -5.816512 -0.14829642 1.691264 1.6479135 5.669715 -0.072333306 -0.8007977 2.515617 3.6967504 7.7390103 12.303606 -3.6882849 2.744711 2.0986838 -0.84886646 -1.8278956 -8.53062 -5.26705 -0.8653474 5.265015 7.9750495 -4.840465 -0.20957433 0.5054034 5.9442415 -2.6181104 7.246703 -3.1394064 10.578081 -5.8416004 0.74198717 -8.206972 2.7829616 -0.061435632 3.292638 4.7344522	5-hydroxymethyl-5,6-dihydrofolic acid is a 5,6-dihydrofolic acid that is (6S)-5,6-dihydrofolic acid substituted at position 5 by a hydroxymethyl group. It is a 5,6-dihydrofolic acid and a hemiaminal.
5284346	0.9829761 1.1876212 -0.71985614 0.39216244 -0.06836565 1.6986799 0.34922904 -0.73065436 -0.49297935 0.28947058 1.3970146 -1.2238674 -0.9217864 1.1496611 0.32872346 -1.3024133 -0.14813189 -0.40231973 -0.777851 0.9374574 -0.43724087 1.4333272 -0.26418608 1.2059464 0.1402187 0.45449185 -1.1477783 -0.615678 0.4944011 -0.97832847 0.12290552 -0.8412008 0.3461406 0.12526494 0.6595868 -1.5536592 0.2284072 1.3191352 0.7195339 0.8891891 -1.0476896 -0.6360469 -1.5264082 -0.36178294 0.4074226 0.71032166 1.4278076 -2.0241954 -0.5922618 -0.7856651 0.62717164 0.037530214 0.7847755 0.1890013 1.2988605 0.98117936 -0.6465569 -0.020107113 -1.2331603 0.0061315596 1.3225113 -0.41764385 0.13213173 0.41199052 -0.065773666 0.73383975 -0.082679786 1.3481793 -1.0061516 0.52708894 -0.27787918 -0.6433692 -0.96404517 -0.4296787 0.7258475 -0.26863685 0.28609502 0.1927787 1.5200505 0.6927091 -0.02790977 -0.7281889 -1.4958555 0.91209817 -0.6267089 -1.4234103 0.64960873 0.5217623 1.0896778 0.90165263 -0.038575336 -1.6485953 -0.6855369 -0.32004452 -1.0868379 1.0590465 1.2859035 -0.06728952 0.54031324 -0.059259877 1.6895155 -1.0279939 -1.1148903 0.3206751 -0.30564383 -0.74261314 0.8699795 0.93394184 0.84471774 -0.65880096 -0.69800353 1.3053303 1.3516306 0.52291065 1.2662585 0.74123406 -0.18309721 -1.7531644 -0.71414137 -0.20967521 0.72285235 -0.8125559 -0.9159807 0.49480623 -0.6939902 -0.18292207 0.47194892 0.4978424 -0.051974505 0.52451473 -0.26619408 -0.020623893 -0.16785541 -0.391796 0.007964283 -0.27556112 1.8071116 -0.36267775 -0.13349448 -0.919598 -0.616505 0.3782731 0.27519393 -0.65369385 0.5575102 1.0691215 -0.12659952 0.5559975 0.06534977 0.12977746 0.6724338 -0.6485506 -1.4063635 -0.21392159 -1.4615341 0.9820182 0.891713 0.32923108 -0.8312291 0.6903746 1.1952107 -0.083846316 -0.86542356 0.47049767 0.98282266 -0.95159936 1.11044 0.50905657 -0.142674 0.5810348 0.41411722 -0.20793977 0.32656938 0.82237434 0.3841801 0.5851374 0.5736688 0.040981352 0.32331863 -0.71855026 -0.19690022 0.110493004 0.20636016 -1.7744634 -0.12517263 -0.060402274 -1.5592012 1.1227522 1.8065026 0.074890584 1.118895 1.6742375 -0.4137993 0.69504654 -0.7982875 -0.28818357 1.1513267 0.06101902 0.389832 0.72641164 0.12732732 -1.2198354 0.71500874 1.0213091 0.4108009 -0.24076977 0.17650288 0.58077663 0.7703172 2.0028017 -0.9798308 1.0127565 0.5950475 0.15616655 0.48517844 0.20655347 -0.49529278 1.3393058 0.35605574 0.5382958 0.25617564 -2.8193715 0.65968823 0.04286796 -0.7339426 -1.1710362 0.021806177 -1.5373749 1.1466271 0.025634214 2.0756257 1.6877182 0.5610055 1.4478209 0.4138674 0.54617536 -0.050370052 1.0845954 0.053478375 0.46063754 1.2746127 -2.1502905 -1.6798656 0.6742562 -0.60263836 -0.80616903 0.72934407 0.34423864 -1.5448447 -0.995699 -0.23063153 1.0161759 1.472837 2.3340163 0.64674276 0.9715271 -0.021204205 -0.7324489 0.7608453 -0.22162336 0.6478602 0.71670324 0.6802541 0.055615894 0.6253725 -0.46269602 -0.99747396 -0.6980119 0.68383324 0.7756172 0.6487771 0.14615124 0.8460225 0.9326006 1.3853225 -1.5567943 0.938105 0.2567488 -0.59068847 -0.28917623 -0.061678752 -1.8526933 -1.7878369 1.1462926 1.7009048 -1.3622007 0.07106587 -0.43108153 -1.0831409 0.08962202 0.8361796 -1.8646371 1.6062775 -1.939864 0.29582354 -1.4981234 -1.4408134 0.35395658 1.1943308 -1.2155675	Barium chloride dihydrate is a hydrate that is the dihydrate form of barium chloride. It has a role as a potassium channel blocker. It is a hydrate, a barium salt and an inorganic chloride. It contains a barium chloride.
449607	1.0475199 5.081946 0.90818685 -5.9324946 3.0560863 3.5315473 -1.68352 2.3171263 -3.4597363 3.726572 4.886187 -3.3608358 -2.9176948 2.3849642 -1.0629536 -4.1063023 0.83886456 3.7204573 -8.960357 1.6489873 -5.013318 -2.989524 -3.292722 -10.138011 -5.9877763 3.8826551 0.31469935 13.676577 -6.100775 -2.201542 -0.6195229 -0.4413603 -1.1131669 5.599218 8.674761 2.8456821 -0.52346987 15.922774 -6.538026 -1.1424671 -4.3097706 -5.4919605 -1.2060888 -3.111007 -7.7026057 0.41212744 3.2882972 -1.672016 -0.60919625 7.60191 5.9253964 -2.6395748 3.7488651 -2.0515254 1.2496753 -4.2141905 -1.1655259 -2.1997404 -1.0868285 -4.535623 -2.5800304 -4.2658257 2.5243063 8.135099 3.5114105 0.77897406 2.0104845 -7.60608 4.9076014 1.1233457 1.8178885 3.2140398 -1.4760683 5.749778 -4.017383 4.416939 -4.468096 9.120708 0.40080816 0.59685975 -6.950894 -3.3598607 0.074656636 -3.609156 -1.1645868 -1.50781 0.5290031 5.7844663 18.18118 -1.89553 -2.6614716 2.304835 3.284165 -0.7368241 -3.3940814 -3.0953765 2.0686631 -5.7957883 6.1155124 6.007498 5.3497076 3.3661404 -3.1115189 -6.12962 -6.149524 2.23687 4.2895713 -4.2865505 1.726153 13.677204 -11.408211 1.7559512 -11.169142 2.5333498 4.346343 -0.590834 -2.5160215 0.19907461 -0.8551544 11.049759 9.182363 1.0281502 -8.725956 -1.2453777 2.8402166 -19.673073 14.905017 6.774205 -1.7973262 7.6727333 12.177008 -9.9868355 -4.5647655 10.712404 6.4546404 4.910403 -0.16184969 1.662447 12.92809 4.192918 -7.592139 3.6962152 -0.19626541 3.0210273 9.414832 -12.680552 -3.3632617 13.627018 -9.760414 2.998823 5.355284 4.78926 0.16134879 -0.7054064 -5.6450157 6.9575453 7.4878354 10.788295 12.953781 -2.5631907 -10.067684 -1.696753 -8.172936 -4.20176 9.690469 -1.5460995 5.3466735 4.9601884 -6.7536254 8.221806 9.826528 7.0822034 1.3062794 -6.619565 -2.1048326 -4.7286425 13.538185 3.9282007 -7.963628 -10.392715 -0.676528 -0.05483289 -5.2748766 -2.3230383 2.9743228 4.3503942 1.1818534 2.7826695 1.5941666 1.6625419 3.0592704 9.5982275 -1.1819441 2.4983122 -1.3060887 -0.6230311 -1.8823744 3.9063995 1.7967136 3.327332 -10.6500225 -0.7808666 2.4533386 6.4327216 5.076819 -2.5122938 -4.2744255 0.5914892 -4.8365655 4.2329235 -7.1690545 -5.7701063 0.10238309 -10.564762 -1.8020691 1.3443276 -3.7967827 3.6794274 5.0428753 1.906569 1.1619897 6.0775266 -5.1044316 3.377616 -13.33873 -1.2260681 -2.120903 0.23220545 -0.3766138 0.11731976 0.24549049 2.2253523 -3.1278994 -4.49445 -0.30591685 1.9481629 10.21023 0.9362544 -5.038752 0.80106044 7.1120434 1.1878977 2.6790414 -5.694176 5.8796506 0.11635638 3.7720597 -0.97574884 -2.0737915 5.6475735 2.3147483 0.37597272 7.9212584 -1.4668138 -0.90818477 -2.4362433 3.3841581 -11.7968 -0.91621244 -2.4120567 1.9530553 -4.6105847 0.8484826 -6.431738 12.552796 -1.304501 0.5337614 -0.47149187 -0.20151162 -4.5012445 -3.9807174 -0.9797895 6.3163834 -2.5884366 10.224284 11.901921 -2.8476126 -11.249976 3.269036 1.4239005 -1.7301712 -4.631002 -6.4636436 -6.0281806 10.165121 -0.26142916 2.0534747 -3.3891628 6.112876 4.3123875 -1.9821546 3.2159986 7.4609895 -0.26159772 10.790781 -5.676712 -1.427673 2.605153 2.0848615 5.068918	Formylmethyl hexaethylene glycol is a hydroxypolyether aldehyde comprising hexaethylene glycol having one of the terminal hydroxy groups substituted by formylmethoxy. It derives from a hexaethylene glycol.
4369568	-0.35888797 8.444413 -3.477419 -3.9705348 2.9392517 -8.318312 -8.938387 5.2790666 -7.2708435 4.3802357 7.471284 -10.054256 -0.7837165 13.0846405 5.2627974 0.27747697 6.2145505 2.1801412 -12.191277 6.184509 -6.8944693 -3.4263082 -5.076854 -10.94905 0.9703586 2.5410538 0.0031236336 13.861774 -4.0640597 -3.5732455 1.8255438 -1.9645233 3.5366354 6.041935 1.803806 1.5178391 3.343152 4.4761777 -3.6517904 -3.528069 -7.187494 3.5351913 5.7191916 -5.5758185 -1.0852182 -6.5915275 10.141559 -6.34102 -0.15396217 6.500466 9.0268955 0.17896867 4.8830314 0.42237657 -2.4281101 1.5377342 -8.166799 -4.3032227 -5.8618703 -0.6358472 -1.001358 -1.6520221 -4.350965 5.1352315 0.37632436 -0.035080373 0.20923033 0.34192964 -0.04441142 3.0919363 0.50372165 2.316852 -0.36855724 2.5520654 -0.7574177 -4.4379673 -7.561335 14.938906 10.210666 8.281003 0.32896882 -6.072948 1.6148024 0.20807087 0.8759167 -5.8400483 2.5339944 -4.497284 16.532312 -5.6626515 -1.5278568 -9.559648 -2.500347 0.88854223 -1.9694738 3.586481 -1.1224428 0.0037707686 -7.397315 0.7038778 -1.1599125 -9.342558 -11.279428 -2.5414383 8.462144 4.7838097 -1.9878614 -8.0727215 1.96707 3.7563868 -5.881477 -3.9247456 -4.088142 -2.4795408 13.730722 -8.623456 3.614475 -0.44039115 3.472271 9.154716 1.4380342 1.2772055 -8.098423 -0.9702107 12.416963 -13.235094 9.5122385 9.982859 -1.2654848 5.2880692 6.025061 1.1893758 -13.138902 4.7183523 12.788763 6.996479 -1.5269743 -4.1551805 3.4441123 7.7681 -3.1509075 -0.29666018 1.7799428 7.170932 13.577401 -8.042587 -3.0159037 5.5075374 -10.740545 3.934391 11.13489 -4.7858615 -14.798255 2.4224765 -4.1878543 0.82640934 7.834056 1.1084026 2.991922 -11.496517 -5.073942 -1.446052 -7.105657 -5.026246 6.205064 -4.3362937 16.970158 7.725906 -5.6591563 -7.1493487 -1.9801238 0.7436248 9.691822 -3.0313451 2.0845091 -4.632831 2.6591752 1.8780391 -9.175039 3.032968 7.6970263 0.114425704 -11.825965 -3.0805707 5.6774774 -1.1733336 -4.9174557 1.1099362 -2.4379601 2.6155045 9.21223 -2.7005117 1.8514657 -0.26671204 -9.199176 -2.4349582 3.9982307 -1.6837926 -0.91466534 1.9264917 5.238196 -12.676491 2.775039 5.842718 4.2837634 1.3005121 -1.6339206 -2.7513986 6.251531 6.001438 -0.7404349 4.8124876 1.8665814 -2.8891835 6.33574 3.5741427 -0.8966316 0.8542652 -2.4292336 -4.301674 7.02322 -14.342882 -9.531099 -6.4122586 -10.071856 -3.6064262 4.7554245 -3.1295834 0.44541597 -1.7832963 3.5011122 9.493226 4.6451015 -1.9529817 -4.6165586 1.0913019 -2.885698 2.2675185 -0.21738678 -5.181278 -0.04826518 -9.31776 -7.8339863 0.2514326 -1.284805 -3.7058787 4.5758147 0.018669248 -5.7736406 2.016692 6.1896944 10.762161 6.078482 2.2101345 -6.4669204 1.7466033 6.198638 -10.280838 -2.5459857 -8.720806 -4.3424463 -3.854795 -7.374844 3.850854 -10.981528 -2.0631227 -3.6087372 -0.26106897 2.7538173 7.9037876 1.8408381 -4.418857 -0.4272874 10.432042 16.063171 -6.1599455 1.405041 3.898569 -1.0956575 -1.0907997 -14.396031 -11.817612 -8.51903 8.682532 6.398462 -7.6843696 3.4390929 -3.8441486 10.539981 1.5171614 -0.42541802 0.048558965 12.820291 -1.6761194 3.380676 -9.258441 3.817103 -4.4550967 0.4736492 7.940611	(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol is a chromanol that is chroman-6-ol which is substituted at positions 2, 3, and 4 by p-(2-pyrrolidin-1-ylethoxy)phenyl, p-hydroxyphenyl, and methyl groups, respectively (the 2R,3R,4S diastereoisomer). It is a chromanol and a N-alkylpyrrolidine.
9908107	5.315933 4.759834 -3.8514333 -3.5067434 -5.255498 -5.86889 -6.1496997 -0.4649843 0.64287657 8.720639 5.997504 -9.670216 -0.75858724 12.311504 1.5431366 0.8270683 7.4703083 -3.1096375 -7.6769176 5.571212 -10.065337 -7.8853035 -10.036947 -2.9473372 -9.161347 3.1739752 0.59327066 17.514652 -2.2014236 -6.7354116 1.2983046 1.6760529 -2.988885 6.64623 11.662858 1.5095332 -2.8558793 4.2401896 -8.117304 2.1090875 -4.034196 -0.06737155 11.398051 -1.4778681 -3.648891 -5.0265126 4.2345805 -2.3879635 -1.5377933 5.887072 6.323271 -3.6318426 6.114234 -0.54062235 2.37406 5.0090985 2.386143 4.743543 -1.1800979 -0.7076744 4.747194 -9.255944 -2.5152543 11.738125 -3.2461567 -1.3833401 3.5095112 4.95727 2.1142135 -3.489671 -4.5028305 2.9466121 -6.1784396 -1.7589142 4.2784367 -6.138553 -2.012455 9.745979 5.416848 5.633625 -3.2994971 -0.8866396 -0.16292496 8.928765 3.3476083 -8.004305 5.5887895 -3.9250088 15.826128 -7.1221204 2.971324 -1.4354258 -2.545642 1.117363 -3.3351045 7.3446126 -2.7244728 1.7716974 -4.2314997 0.59005857 0.03246224 -9.24908 -8.935734 0.9304588 3.8998017 4.3436236 -8.497084 -7.324699 -5.776703 8.894142 -9.988037 1.2464352 1.6824723 -0.28371 5.148641 -5.0596604 -0.15689084 -0.684353 6.054168 9.499353 4.580375 4.5925536 -4.262547 -1.7394874 6.768012 -12.778753 10.887464 6.608065 -4.6821284 9.172706 8.326191 -0.21539542 -10.10691 0.6716644 7.821827 1.4820913 5.692839 5.764075 10.263131 6.494946 -8.026332 0.82238066 0.55578697 6.961059 0.5426884 -7.663801 -5.966508 4.9797974 -5.717512 -0.19679609 -4.5356355 -4.8522778 -8.485872 3.47119 4.241068 -3.993119 4.606114 4.931034 6.0876856 -2.8685193 -5.688231 2.849422 -7.838559 -6.778701 -10.489256 -2.4465153 6.3327975 1.853822 -4.256956 -2.635102 -1.8285582 4.6908855 0.5866673 2.5046985 -2.9461915 -4.876107 0.14441565 10.102436 -5.2153773 -0.9518362 -0.99150944 7.83055 -6.510189 -0.9182766 7.1661434 1.4680496 -2.070176 2.0059538 3.7109466 6.076255 7.4390187 8.457277 5.293439 -7.346843 1.7171022 1.1434112 6.696277 1.6642665 2.9613147 3.1820688 3.17807 -0.768439 7.487377 8.561819 4.5335593 5.509736 3.9223232 -1.8077167 2.3266985 5.3414955 -0.1102421 -2.9617407 -5.9343343 -6.581181 1.251799 2.6652896 1.025696 -3.8095856 -1.3327082 0.3433975 4.5147157 -6.996852 -4.888155 0.5575473 -2.5426626 -7.535898 -3.0814717 0.7697433 -2.0893853 6.620579 0.016895294 -0.5436778 4.405449 -3.3589513 4.7497 2.749273 4.965409 0.5844579 1.0562478 -8.307443 -6.9670534 -1.916091 -3.3416018 1.8925065 -4.915671 -0.050160274 -0.08733607 5.1011567 -3.1213 -5.2214427 4.734017 1.9386456 -1.6538368 3.6822004 -1.2764337 6.6831717 6.9642353 -3.7437806 0.9516004 2.877355 -5.7285604 2.0376904 -6.385967 1.2818663 -5.3118563 -2.5604174 2.1003983 -3.117695 5.429227 -1.1631961 -1.8616972 -3.4619746 -4.88729 8.086909 8.518078 -2.5621035 0.2655604 -0.3905748 -1.5638568 -8.78408 -12.019144 -3.296126 -0.84731156 2.0497537 3.2876642 -7.718588 -12.046232 -1.0242904 10.325432 4.585027 3.8863723 0.6086755 12.83193 -1.9463224 -4.646119 -12.545642 1.324333 -2.8103154 0.58839417 4.879927	Cholest-5-en-3-one is a 3-oxo Delta(5)-steroid that is cholesterol in which the alcoholic hydroxy group has been oxidised to the corresponding ketone. It has a role as a metabolite. It is a 3-oxo-Delta(5)-steroid and a cholestanoid.
23681559	-0.9924358 4.399884 -2.1101508 -3.999174 0.3203819 -4.827511 -7.7560835 3.8972194 -1.8989103 0.8047262 5.6798224 -6.0294876 1.6444774 6.2677436 1.1058177 -2.9682603 1.4571592 1.6312295 -8.749323 3.751875 -5.2469034 -1.8924143 -0.9867455 -5.9421663 0.282225 -0.92664933 -0.593628 5.334698 -2.7653646 -5.083267 -0.89982927 -3.5618153 3.17729 4.423855 0.16319609 4.919201 4.281366 1.7139006 1.5698848 1.2791502 -3.4214275 -0.2654593 1.3114532 -3.5878632 -2.4212089 -0.64094484 6.974137 -5.178718 -1.0944484 1.1749487 7.121522 0.68770045 4.412822 4.669909 -0.63269854 -0.03407505 -2.8601246 -5.6713905 -5.292666 -0.56693745 0.09724273 -1.5258429 -0.61379254 2.2760541 -0.9746818 1.9626749 0.39434284 1.0165286 -1.2842609 3.4986339 1.783158 0.4667263 -1.7036121 -1.6175609 -3.59835 -0.47285825 -2.7889316 3.288187 6.8729033 6.959302 1.4330614 -4.1751456 1.6155615 0.85759443 -1.2512443 -1.0772355 0.8454403 2.0319889 6.317324 -1.9345582 -3.2525556 -3.5445213 0.018671691 0.79677415 -0.18600926 3.1575787 0.23791075 0.9750995 -5.1460094 0.34890294 -0.42482898 -3.5597477 -5.556162 -1.552408 0.8110338 0.10354095 1.4022446 -2.1600795 -0.76791316 3.0878096 -1.3229445 -3.7635474 -3.6628668 -3.1259074 5.25527 -1.5974773 3.9363136 1.7304096 1.9891565 4.2856226 3.365096 -4.4087267 -5.0414424 -1.8355702 4.9351883 -3.8783035 6.3120794 4.3511724 2.279277 1.727447 5.8946743 0.1856207 -8.864667 4.041841 7.7001357 4.0520806 0.62499243 -2.6278775 4.676943 4.93455 -0.45152193 -1.2413696 -0.4831391 2.4240181 7.613263 -6.8760285 -1.9761255 4.2464204 -4.44649 0.25061765 6.0942984 -2.6966612 -9.926311 -0.27370417 -1.1784666 -1.402959 4.5788784 0.42603916 0.0636932 -4.3586674 -1.6390074 -0.14342275 -6.0555577 -2.5154283 4.770751 -7.2317505 10.800597 3.8243747 -4.4588075 -1.0621182 -0.17638804 -0.93648356 7.2007866 -1.0617933 2.7041993 -2.5340805 3.7498808 0.07254337 -2.0604057 0.14840841 6.4973464 -0.32670635 -3.5006506 -1.707208 3.597834 -2.3143115 -7.3574195 5.012424 -1.2684991 0.81588405 9.261574 0.6016606 -1.2703259 -0.5684333 -4.5104814 -1.8523957 0.8898984 -2.8203506 -0.59699345 -1.4456669 1.1917964 -8.281088 0.54384696 3.1565197 -1.3614181 2.409471 1.9534414 -1.9609429 6.3951426 3.4636893 -1.6286668 5.641708 4.295147 4.126806 4.8757067 1.7378008 -3.2923596 2.143285 -1.7266864 -0.89975727 3.0217 -8.65394 -7.101808 -1.2375869 -6.7925634 -0.03616637 5.50749 -5.692615 1.6610893 -4.1023626 1.785865 7.1429796 1.7711412 -2.399343 -0.4645683 0.6320623 0.3869216 0.5088722 0.860624 1.8258058 1.4956192 -5.94887 -4.233176 0.9300754 0.320918 -2.63831 6.2637696 2.932415 -4.8982887 1.1078285 3.6715174 5.4306116 4.7603893 -1.4631777 -5.3407297 -0.94210327 3.4535654 -3.1025336 1.3942355 -6.5636415 1.014628 -1.1503614 -4.450555 2.6397665 -5.5209866 -0.48356158 -2.535178 1.258789 2.1310978 3.7984424 3.9758525 -2.1121078 2.566785 8.401896 8.188077 -5.637289 3.808323 4.1420736 -2.1464097 -1.0318022 -5.8989697 -4.8940988 -4.31394 4.998299 3.5496793 -1.151522 3.207988 -1.555749 1.8707206 -1.0915067 3.9811602 2.0538855 5.05347 -5.1158957 2.6704698 -3.300853 0.9172758 2.6771636 1.6977344 2.7254703	Clofencet-potassium is a potassium salt resulting from the reaction of equimolar amounts of clofencet and potassium hydroxide. It is used as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It contains a clofencet(1-).
25195391	7.945479 10.551694 1.062455 -7.30551 9.211502 -5.7237926 -12.009602 6.6559696 -16.991608 11.410443 19.45331 -14.314244 8.386204 11.88103 5.8409996 -10.715794 2.8473692 3.9540226 -16.57987 5.8400164 -5.8063807 -4.9773517 -2.4197803 -12.620439 -3.1573358 6.394819 0.4730941 14.021071 -6.055408 -15.827988 -0.39305958 -5.6287336 -4.1137204 4.924927 11.568638 6.465844 1.6490602 13.246048 2.5186186 2.6487014 -3.3216062 -5.9260573 0.98826236 -3.992369 -7.117896 4.1104465 6.6388607 -5.51645 -0.25626582 -3.0926259 10.592805 1.5059785 4.9820557 5.2186985 -0.8031109 -7.7479973 -4.3411036 -5.0733614 -1.4594374 -3.6035585 -0.9592012 -5.6528726 -0.96999454 10.919252 5.0393305 6.745806 -3.687515 -6.7111807 -0.016743854 -5.0578365 1.6580596 -5.9737263 -7.7276917 2.6518764 -3.0135436 0.7805397 -7.472759 10.312126 7.583345 7.845457 1.5688828 0.5724469 0.283962 8.112868 -3.487271 0.6651274 0.5104774 -2.2555542 15.308344 -4.170883 1.5995208 -0.232841 6.2532997 -3.10234 -0.7467958 1.8921701 1.1614313 0.61458284 -1.6307808 5.6330853 1.087008 -1.4440038 -5.8040257 2.3220353 -8.565635 9.060302 3.931253 -4.83927 5.007142 10.633091 -8.037435 0.063298106 -15.60324 -10.695368 5.5646987 3.1898232 0.9031262 9.578874 3.21664 14.517733 15.797023 -4.250997 -1.392485 2.2644322 13.14067 -23.83508 13.343339 12.40473 3.767508 10.649506 13.507929 -6.6972766 -11.428376 5.378792 10.041153 3.2261164 1.8180236 -5.805219 11.032054 5.6605554 -7.015997 7.9814124 5.6761847 0.7080849 13.7494135 -14.803474 -4.0117135 8.21617 -9.355724 1.7211388 6.6899433 -7.2061553 -17.158588 4.0185223 -3.9362857 -2.668176 -0.7301469 5.780094 16.252085 -6.703956 -5.4702816 6.5704517 -6.726421 -6.8561754 14.6905775 1.4001378 10.189035 14.720486 -4.358335 5.600635 6.1460466 11.949792 2.6797643 7.9290156 -1.0058953 1.0988938 16.64514 1.903229 -14.459849 -7.3261857 7.3866343 2.8103526 -12.178535 -8.66787 7.9324102 0.76040137 -14.347674 3.227089 -2.680095 2.367228 13.725248 10.94837 -1.7920785 -0.6758342 3.0446372 0.09509727 7.563796 3.3969634 5.325164 3.4540026 4.880108 -10.405486 1.6804874 0.97925353 4.5697627 -1.9129112 2.6323164 -6.813908 8.484197 0.76244736 -6.858012 8.619416 13.05649 -4.534672 6.307032 0.9770359 -2.55795 -0.59231794 4.5582585 -6.328848 -0.4737313 -0.87227434 -12.205254 -1.1341093 -15.563763 1.27749 -2.5609581 -4.276319 3.504885 0.28450042 7.973744 9.36569 2.7340024 -6.5394745 0.42371714 -0.39158887 1.2882001 -3.758689 -5.8163095 -4.236448 -2.9865162 -6.7276225 0.7363233 -2.756772 -1.2803547 4.698981 5.6094847 0.28689235 -7.7830324 7.8265576 4.860873 10.114422 7.0310297 0.22898039 0.23964034 -5.0026417 8.921803 -2.402958 -9.156169 -14.314373 6.331663 -6.068532 -10.978594 -4.581346 2.2343364 4.6629567 4.4715834 -1.9726108 8.999745 3.7569442 -2.0122476 -6.8069005 6.299444 8.793769 5.2085505 3.1333027 0.58051425 8.055208 8.198067 -5.819446 -10.021355 -3.7330308 -7.908968 7.7984943 8.819525 5.0207577 11.10428 -4.675419 4.891245 7.279077 6.411409 8.129153 6.964157 -2.3731709 8.384401 -8.533322 0.40034318 7.315125 5.888872 5.839623	FM 4-64 dye is a quaternary ammonium salt A liphophilic dye consisting of a dication that is N,N-dibutyl-4-[6-(pyridin-4-yl)hexa-1,3,5-trien-1-yl]aniline in which the nitrogen of the pyridine moiety is substituted by a 3-(triethylammonio)propyl group and two bromide ions. It is used to selectively stain yeast vacuolar membranes with red fluorescence. It has a role as a fluorochrome. It is an organic bromide salt and a quaternary ammonium salt. It contains a FM 4-64(2+).
10335874	2.2308156 4.1444674 1.7119466 -7.011553 2.8731995 -3.4745736 -2.6722965 4.673795 -5.430248 2.9750035 5.4087796 -8.240213 -0.13161592 -2.9685545 -2.6001503 -3.6018457 -2.5783253 4.047692 -9.327648 0.042365715 -5.61515 -3.2854593 -0.79667073 -11.717172 -2.0283396 7.2141657 -0.09359641 7.088232 -5.1269226 -4.5227118 1.5626822 -3.9002335 -1.339175 5.17187 6.408743 4.6401124 -5.7167797 13.669635 -2.5181842 5.3156915 -2.8474517 -8.378034 -1.2108182 -2.3251038 -8.878491 -0.30053246 -2.5057204 3.1171978 -0.6404775 7.0652575 5.822607 3.1705189 4.4649906 3.8129232 3.529162 -6.6108127 2.166545 -1.25665 0.031795993 -4.075093 -2.47373 -9.847326 3.0482292 11.957538 5.1778464 0.8420528 0.0898886 -1.6212368 1.8864818 -0.64771134 -0.8987683 -1.384947 -3.675036 4.985147 -2.4178493 0.9621374 -0.31907365 6.1133633 0.7374812 1.7652127 -7.0492754 -1.588208 0.36826903 5.9315596 2.2812655 -0.61271244 4.2830853 3.7551003 12.85565 -4.6929383 1.574306 5.038448 3.725841 -1.4989429 0.5108408 -0.3920263 1.0424345 -0.18530068 5.1155963 7.7090306 5.8049603 4.86673 -3.8823678 -1.0383018 -7.496332 3.9924524 2.612417 2.182853 2.6104875 8.158093 -4.86183 4.570753 -7.705342 -1.2077894 2.8249013 -1.5399776 -1.3385262 3.2467666 5.303111 9.072807 10.1588 3.4471233 -8.602682 -0.32040796 2.9563742 -13.375528 7.1700587 9.551621 1.3917764 5.0604277 11.288115 -6.617121 -3.1614084 5.472965 6.7073574 -1.5892968 3.1474261 3.0214927 12.854215 -0.89718467 -6.957743 1.3619446 1.0231014 4.1261144 11.305103 -13.7146845 -5.0162663 11.61148 -8.215765 1.9986637 4.120247 0.9003572 -4.983462 2.74817 -5.6821475 4.490197 6.250174 10.469833 13.141317 -0.715341 -8.227624 0.6476133 -6.330087 -6.808538 7.774904 0.65883416 6.518579 7.6931524 -3.8309128 7.124611 4.1460056 7.8706374 -0.6293029 -0.6235169 -2.746224 -1.2861317 13.810848 5.000279 -11.982296 -13.009884 0.7308699 0.9102622 -4.413231 0.4327142 7.191218 4.7137117 -0.19855724 0.47029552 5.619679 7.846904 2.6591527 11.250797 -3.3637712 -0.37875694 -1.1153061 1.4626139 -0.24422419 6.524144 4.702167 1.1533806 -6.58743 -1.5372801 3.280276 3.5061204 2.8291807 -6.9117675 -0.17279856 0.13296293 -0.9237872 1.0633045 -4.2225304 -1.4860423 4.040807 -8.032303 -0.8269976 0.17044333 -6.5347886 -0.031698406 8.111251 -3.3215024 -2.8518956 4.77363 -4.3485312 4.8776274 -17.26761 1.3582284 -5.116951 -0.17137262 -5.8661013 6.688753 -0.25402215 2.4749033 -5.451921 -4.4426227 0.58396554 0.89716357 10.744878 1.0231797 -3.950099 1.2619839 0.18071444 -2.916178 3.8860493 -2.6074724 4.1123953 2.9781785 2.131267 -2.8931553 -3.2628534 6.899762 4.9065623 -0.6127595 -0.36747086 1.3326247 1.3379251 -2.8073537 4.7684937 -8.926146 -5.4095244 -2.9696944 0.8554235 -5.2120852 0.36702567 -4.0371675 7.3455424 -0.8506749 1.2669897 -5.3019767 6.765598 -3.1087594 -5.151592 -3.1123643 1.2119354 0.7649261 2.8179781 10.4159 -3.6206064 -5.5433517 6.74957 -3.335031 -3.9674258 -2.9230387 -3.2781563 -2.8042445 9.311491 2.3954346 1.9068257 -0.004182875 5.8069997 4.5166407 7.1388364 1.7128613 6.4292207 -0.6153579 4.221901 -8.262339 4.1202064 0.10191661 3.498486 5.3508396	1-hexadecyl-2-amino-2-deoxy-sn-glycerol is an amino alcohol that is 2-amino-propane-1-ol in which one of the hydroxyl hydrogens is replaced by a hexedecyl group (the S-enantiomer). It is an amino alcohol and an ether.
86583408	-2.4859266 1.6982676 -1.7815149 -2.9566932 -3.0416663 -4.7807965 -3.6218443 1.2650716 -0.57778376 2.6773336 5.0041094 -5.633892 1.2420821 6.334376 4.5186424 -1.6162633 3.2292182 -1.0377954 -8.203742 1.3380011 -0.8194976 -4.376408 -0.14963719 -5.643796 -1.1070657 -1.4626622 0.16502732 7.4622493 -1.9425718 -2.9052663 0.14733219 -1.454624 3.1793065 2.5153627 1.8544775 4.469337 0.14884567 2.2053244 1.1580667 -0.3518717 0.4533134 1.4860089 -0.99169964 -6.1487126 0.5347901 -1.4116368 3.781201 -2.2526782 0.2913782 4.091245 5.118354 -2.7761273 3.4662428 5.2714453 2.2161882 0.07783187 -3.6304822 -3.4734445 -2.3808756 -2.5322025 0.024950057 -2.571509 -1.3845396 3.0225172 -2.345688 0.6457336 2.432406 -0.2065641 1.060509 2.509167 3.4192574 0.9172249 -3.649091 -0.05295703 -2.4345415 -1.4090091 -5.698426 4.2916465 5.4913573 2.5743937 -1.3289684 -3.0943367 -1.5691359 0.60251415 1.9805251 -1.157848 -1.8552997 -1.881007 5.1160984 -0.49772406 -1.9665726 -1.2544796 2.4353502 0.17848223 1.4272299 1.3383572 3.2936492 -0.7235571 -1.8286552 -1.2641171 0.79641634 -4.8561664 -5.4963427 -2.7937238 0.43921158 1.1983439 -0.18920894 -3.1152267 2.167921 1.0175887 -1.0725045 -0.7115547 -4.256968 -1.6437926 2.8547075 -2.6038876 1.2220567 1.7658856 2.3795445 5.588424 3.725695 -0.5110051 1.3637824 0.08084138 3.6284237 -5.9124703 4.904675 4.2847 -2.3626552 2.4538503 3.2347136 1.2919723 -8.175892 2.8860192 6.923175 3.1838434 -1.1526456 -0.8568456 7.7104597 6.700683 -4.2366242 -1.4499129 -3.4922602 2.9669209 5.768632 -9.99201 -1.8866165 0.5982379 -5.3943467 2.0793295 1.8598225 -1.7697029 -10.428576 2.841559 1.2198263 0.96164155 5.36941 2.327881 3.9096591 -4.6421585 -5.7213073 0.12414325 -0.7517246 -3.348961 5.0199423 -3.4791713 4.238504 4.8817053 -4.232643 -1.0548338 1.9521506 3.2888987 3.4973488 -0.27960077 -0.09673028 -1.4116952 5.5309153 5.335102 -2.4397953 -1.1032307 2.9291441 -1.1716549 -5.8278027 -2.2001665 3.0580044 -0.9350059 -5.254503 2.354474 0.44481927 1.071845 2.002166 1.4586384 2.1203535 0.28840014 -2.7703483 -0.5706503 3.7889278 -1.9608458 0.30529982 0.045349628 0.25891268 -2.9281807 1.5480617 3.3877487 -1.2275157 -0.088477165 1.6213968 -2.6432424 3.1482306 2.1713634 -3.1604009 4.3079257 0.48322558 -2.7486932 4.48175 -0.2668046 0.21320862 2.1241312 2.834731 -1.0788593 1.8682814 -0.22439136 -5.712144 1.8194869 -5.365103 1.2224122 2.8520672 -0.40685958 0.6982051 -2.2036183 1.8312261 5.5170107 -0.75584257 -3.162738 0.12376885 0.23752233 -1.5768356 -1.2448676 -0.9119103 -2.095979 0.48529732 -1.2545227 -2.01658 -0.6642512 -0.40486875 -1.0909318 2.897954 1.1530689 -2.5254648 1.776172 1.0024334 2.6596801 2.9545436 0.16233054 -2.2392375 -1.9579735 2.0550234 -3.2557547 1.2102629 -4.096779 -1.316869 -5.632132 -3.218487 2.0097606 -4.3031044 2.0184388 0.21528286 2.450343 0.54255897 1.0472947 0.40327913 -2.0021493 2.3871386 7.8703265 5.1798778 -1.0378697 1.9618499 3.3629367 1.4942358 -0.3426815 -7.7124686 0.2616595 -4.54068 2.6229858 4.1795025 -3.6025224 2.3829315 0.21875161 4.732388 1.2849526 3.9324417 1.5545259 4.898805 -1.8434752 1.0134403 -3.9704537 0.766762 0.6456517 2.7366464 4.43099	3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate is the hydroxybenzoate anion formed by loss of a proton from the carboxy group of 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid. The major species present at pH 7.3. It is a hydroxybenzoate and a methoxybenzoate. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid.
11966203	4.1480293 21.185854 3.19624 -6.398652 8.296668 -27.03289 -3.7827141 15.844555 4.6538877 13.081862 15.152419 -15.034176 -0.24927048 12.231642 8.053042 -7.706473 8.644454 -0.8707044 -34.538166 15.718917 -20.52322 -18.422983 -18.725183 -17.47773 -14.068515 5.576279 3.798831 18.639994 -7.5001726 -13.948202 -0.9827946 -0.088952795 5.537658 15.24628 16.901957 8.432967 5.578411 17.398594 0.5660951 2.4432557 -13.524492 3.1744795 -3.3160224 -9.312804 -18.621157 -1.5297035 10.945496 -1.2204713 -2.566907 11.288563 21.146675 -0.06418368 12.274388 11.682612 16.36442 -4.066021 0.53421605 -3.0960045 -9.542104 -12.329661 3.2752948 -10.968131 10.626893 14.7407255 -6.582652 -0.5939891 5.000551 1.677005 3.8787267 6.049937 0.93197113 8.7830515 -19.829391 9.451921 -0.9888382 1.5113854 -19.29366 10.781484 7.3386908 8.448989 -6.0576897 -10.981925 -0.5054958 7.307558 1.326747 -2.9481528 12.63537 5.622643 16.805399 -10.700841 -5.001615 -5.4358244 6.32362 4.252266 -5.475798 -0.347306 14.243957 -2.5902805 1.770638 1.7936329 8.843972 6.488581 -13.896618 -3.3511555 2.6397045 -2.7417548 1.3752337 -1.9456673 7.860449 20.699774 -18.400982 -6.638052 -12.43765 -3.3510833 16.034365 -4.6459436 0.21202235 1.1418765 12.335005 14.154932 15.585844 -1.6823981 -26.925653 -1.2123348 13.770469 -21.640799 28.108189 16.384716 -3.664241 19.929487 13.458261 2.6716259 -19.614435 18.863539 28.152344 2.1982548 6.0229263 -1.6553456 26.333323 17.548128 -1.4552213 -5.5038915 4.504999 17.566969 30.238684 -23.397186 -6.680066 24.956913 -25.679398 5.1755347 20.362919 -1.9601005 -27.015154 4.3154583 -8.764163 6.2417145 20.953918 19.625845 22.179123 -14.866954 -13.435178 0.119718686 -22.566504 -10.0356655 9.813828 -12.142107 34.31607 11.488349 -15.555778 -4.845635 6.1152143 10.505772 15.818949 -7.002231 3.090353 -7.551083 24.69148 7.959496 -3.5473533 -1.8851911 5.230597 -3.6205041 -8.900807 -2.683471 16.67584 1.4315282 -3.8656237 -4.16075 0.9842584 -2.406463 18.816431 8.729565 4.007533 -5.7894 -7.4296775 7.3455076 3.7902138 -3.9445372 -3.7186193 -3.2962792 -7.593633 -14.868017 12.5161495 16.066486 2.9390647 4.057845 2.4207003 -4.2802978 14.355863 14.434397 4.8029037 7.319783 0.6176737 4.663666 2.867617 13.19772 -7.115488 9.656525 11.749233 -2.9919546 -2.4911697 -13.168122 -10.14432 7.052402 -17.081074 -9.857713 -2.6619148 1.2251691 1.7572378 -4.286542 0.8065466 15.786322 -5.928359 -5.380452 -2.6066139 2.0480156 15.309931 -3.309425 -2.592942 -5.6219506 6.472929 -0.96845746 -3.0285864 -4.526666 11.729458 -4.4247093 1.9147315 -8.974751 -4.803398 -1.1497576 14.189291 10.896974 5.527424 0.38920885 -4.645494 8.311244 5.031176 -21.527344 -4.926306 -4.930907 -3.9246318 -10.455011 -6.564393 -0.5545415 2.511454 -4.87069 8.089077 3.8376815 8.061883 -4.2397747 0.9168466 6.339107 12.400398 1.0414228 25.840616 2.9074996 -2.060168 -10.486239 -1.0242348 2.7804108 -0.55168664 -9.737713 -9.502046 3.7658796 13.03443 -12.156167 2.1027493 -6.2977886 11.129571 -6.195582 14.503626 -4.7143373 16.696177 -6.451059 2.502518 -18.071075 -1.3694091 7.669232 7.140753 8.262072	4-hydroxyphenylacetyl-CoA is a member of phenylacetyl-CoAs. It has a role as a mouse metabolite. It derives from a phenylacetyl-CoA and a 4-hydroxyphenylacetic acid.
72551451	-3.6177783 4.4963703 0.39206377 -3.0014164 0.7157588 -17.317947 -3.2858796 2.8461769 7.152594 1.8088685 8.128984 -12.125176 -4.627743 16.647242 11.265444 0.018331721 9.770523 -4.087432 -23.837631 10.228763 -6.202855 -14.435729 -3.5961168 -8.029384 -0.7225312 0.21483645 0.2945455 10.510426 -2.3357022 -3.627066 0.20077625 -1.0932316 6.7554975 7.6188216 8.64248 3.978141 -2.146642 6.13669 3.2158215 -2.9994965 -5.9246197 1.8264232 -3.2227283 -7.9738894 3.2094862 -0.65960366 8.423006 -1.3947148 3.7346811 18.512436 8.352752 -1.0295423 6.388375 5.0635185 4.045748 4.1476393 -9.805439 0.005543839 -3.9305594 -2.955556 -2.480909 -6.9537406 -1.611893 2.9568725 -2.8908653 -2.5278254 3.1398134 4.811211 -3.2401135 2.7611299 5.73315 -1.0111418 -3.9912546 2.8235056 -3.1396074 -9.074417 -13.714358 17.563107 8.67515 8.529521 -1.8848407 -8.549838 -2.6878846 0.74880654 3.8191977 -1.2017417 2.7574575 -1.5834637 14.154225 -6.555976 -1.6288906 -8.198455 -1.4276725 0.21618246 2.610586 -1.046647 5.6698575 2.3862088 -5.6551375 -0.37288332 4.7367935 -9.642622 -14.459685 -1.9644221 10.390953 3.5607598 -0.93904054 -2.2593267 3.9797602 -2.348698 -8.697788 1.9294935 0.33962083 -0.66196597 14.282331 -9.264845 -2.3150449 -1.6702979 7.9157786 12.521073 10.016804 2.188407 -11.689819 -5.265792 10.706347 -14.321274 11.048523 8.675889 -12.772262 5.1769853 1.5996231 3.2368462 -13.128095 5.25525 21.7469 9.181444 0.6054169 -6.2844768 11.054514 14.699412 -8.031016 -3.0638885 -0.7969499 8.265867 20.40906 -9.752412 -5.123158 6.3821373 -11.7326975 1.1070915 13.632779 -1.4770362 -20.337387 4.518844 -5.9267187 7.160148 15.004609 5.624003 6.688854 -10.581289 -10.065007 1.7091472 -4.408662 -4.88785 13.512602 -4.6720057 24.253315 7.4397736 -4.732855 -5.386168 2.8781576 7.7221785 10.82455 -5.009197 -0.042400476 0.701881 9.3138685 5.4492025 -4.863344 4.781569 -1.2930923 -2.415756 -15.115492 -4.2933536 4.7701106 -5.202048 -3.834827 0.58098125 0.44891033 1.692264 8.608472 1.8030673 2.0499792 4.687697 -8.52837 3.088511 4.909279 -2.3196762 -2.223269 -2.735325 2.659579 -9.375386 5.50177 8.257182 -0.32019538 -2.254033 -3.5167134 -2.1673698 4.056285 5.0574665 -1.6655239 5.7035775 -4.2192154 -2.2646635 2.0007885 3.8392272 -1.9838405 5.5632477 0.3818998 -7.6667666 0.3304626 -9.13435 -5.1425595 2.1600535 -7.3004327 -6.95247 4.652584 -2.5133963 4.638363 -5.3940673 5.220568 9.920874 4.4670978 -0.7673584 -7.0417943 -0.75871825 2.504244 1.1255457 -5.951927 -6.228736 -0.71824914 -8.289958 -6.6932535 -0.49136624 7.6284204 -0.24290854 3.804006 -3.6870883 -2.8431904 1.1783385 2.3969324 8.299447 0.40795517 3.6121216 -0.6560938 2.445785 2.7084486 -13.849979 -0.61798924 -4.986659 -3.2098272 -9.189106 -4.011992 5.3403134 -7.9859924 -1.4335396 3.5457094 2.2147987 4.769582 5.361126 6.0046024 -2.6258721 -0.9577137 13.637484 16.063581 5.6703224 5.247338 2.3911157 5.814473 0.4994917 -9.141762 -8.583465 -4.979042 5.604693 11.243297 -10.511436 0.6598264 -1.752626 13.788749 4.9025574 1.7041909 -1.6501796 14.717347 -1.9102689 4.323084 -10.860386 2.9283988 -5.163867 6.5288057 4.7832184	Myricetin 3-O-alpha-L-glucopyranoside is a myricetin O-glucoside that is myricetin with a alpha-L-glucosyl residue attached at position 3. It has a role as a metabolite. It is an alpha-L-glucoside, a monosaccharide derivative, a myricetin O-glucoside and a pentahydroxyflavone. It derives from an alpha-L-glucose.
71464659	5.9061365 6.9780035 -2.0216985 -7.946821 -4.033013 -10.379147 -4.7515273 1.6029435 -3.805274 1.8359864 5.5816274 -8.547092 -1.5770892 -0.40705392 -3.1760483 -1.596995 4.382469 0.5471555 -3.5800533 7.011179 -7.035597 -0.9435361 -8.413389 -6.780156 -4.565893 0.6491285 4.249916 8.927687 -3.6748354 -4.0676694 2.2698708 0.54055214 -0.5547842 8.027138 6.755352 0.5810829 1.6351482 1.5506105 0.41545618 5.358278 -5.615369 0.73227036 3.732863 2.429077 -6.4048033 0.25568852 1.7793038 -1.7899745 -2.2132955 2.5156164 5.5550933 1.5114504 -2.1066098 0.8394078 1.780099 2.3429832 2.8425827 2.4710064 -3.3256483 -2.0788636 2.2126572 -5.137947 3.3319073 7.066313 -6.9654584 3.3896856 2.3036654 4.182442 1.0755572 1.3215727 -0.25768247 6.131985 -6.9874783 -2.626852 -1.8834324 -3.626054 -4.890154 4.156788 3.3349757 8.888168 -8.974629 -5.793252 -3.4015381 9.918068 6.0959415 -9.212242 -0.1766985 1.6401795 10.078864 -3.3188381 -0.8809792 -1.6164763 -4.6080203 7.282569 -4.0400457 5.8614206 -2.286782 -1.245789 -5.095758 0.8513921 2.3506052 -4.563429 -7.0292454 -1.9695058 2.2715497 -2.0054936 -7.199216 -4.0584936 -5.294921 7.8722 -3.3853953 -3.3766959 -1.6939644 3.8306766 6.3305736 -6.313183 1.0224797 5.230272 5.192566 6.547097 0.3211236 -0.14385782 -3.565717 0.44607097 4.3480635 -8.053698 12.586213 7.8610215 0.22207505 3.4448977 7.350555 2.622864 -11.293009 9.330523 8.384894 -1.0070877 1.5680577 2.2002273 9.789838 2.7026873 -0.90082633 -3.123498 3.5097523 5.070304 6.618791 -7.527848 -5.2429543 9.446042 -3.7152271 1.1343079 -0.1654954 -0.006487161 -2.0016432 0.53204185 -0.114414565 -1.1571263 4.6350737 3.7513585 5.8696604 -3.226996 -9.715199 -1.8131768 -8.188382 -5.1302657 -4.666792 -10.117529 14.657099 4.6116796 -4.524003 -2.6463516 -6.088892 1.7882863 4.6714535 1.3845935 -1.3694513 -2.3524375 4.4640446 10.443939 -9.663763 -6.331785 5.7723475 0.5676146 -5.1684914 3.4466412 5.637643 0.90344894 -0.7375178 0.628594 0.90988624 6.5574803 9.5067215 3.951806 5.8885994 -5.7904453 -4.3730536 0.5248504 3.1429484 0.58885574 2.04239 1.0874571 1.3637031 -1.9154314 2.0443678 5.7842193 0.83205724 2.6156135 6.906203 3.8315275 1.8027655 8.2799015 4.2604313 -3.4854815 -2.0787272 1.2854244 4.2024612 3.8789759 -3.385237 -5.738006 -0.5142151 2.4930987 5.3551455 -0.89620066 -4.538987 -1.845775 -5.322322 -1.8360064 -4.5433083 1.3573252 -6.888272 6.18623 -1.39157 -0.16226205 -5.3975706 -1.0687603 5.296658 5.272366 2.5707488 1.0987914 -0.35414734 -1.2110622 0.5394474 -1.8904202 -4.7926316 0.80421406 -3.8693118 -4.29427 -0.55836505 1.9432641 -6.8916965 0.18917067 10.367557 4.4380493 1.8333523 1.6106176 -2.9751203 4.867597 5.2215004 -4.6316237 2.9813187 -1.6303706 -3.2099147 -2.8386676 -2.9240713 1.0973053 -1.1699142 -0.9406558 1.283982 2.5229425 7.490377 -0.18921107 -1.971324 -0.4444406 1.1158769 4.6934423 8.361913 -5.0884476 -2.9404314 -3.2737763 -7.9725065 -3.5189242 -7.4817486 -0.26437515 -1.7075597 1.0127597 3.368238 -3.9446666 -1.1560913 -1.2887199 3.1908321 -2.6972954 8.437183 -4.0587997 8.129396 -3.860224 -4.081103 -10.289441 -1.0757403 -2.425625 2.7605982 3.981386	Ala-Ala-Pro-Pro is a tetrapeptide composed of two L-alanine units joined to two L-proline units by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-proline.
1548898	-0.19897822 3.5292897 -0.040977627 -2.300848 -1.3284444 -5.246704 -2.5585866 2.3187606 -3.111556 2.231345 2.5607264 -1.7388359 0.5627641 -0.28970605 0.73294723 -2.1031475 0.5599844 0.49567175 -3.104913 1.9312638 -2.5798526 -1.5419897 -0.4346025 -3.6066992 -0.06379442 -0.47607914 0.5016018 3.128586 -1.1842586 -3.5094798 -2.6527712 -2.5712547 1.2727981 1.2287405 -0.49307883 2.6822016 1.8320612 1.3235909 0.38023007 3.347928 -2.502275 1.9438721 1.5428537 -1.0656006 -2.117645 -0.64835954 2.9003513 -1.333239 -2.3855376 0.5918182 5.037923 0.3273471 1.5839832 1.8348103 0.13425829 -0.5384986 -0.9120437 -3.308487 -2.36887 0.7721913 0.88511586 -0.10012925 -0.163787 0.26162267 -1.671845 2.6371863 0.089488365 -0.14515905 0.27089632 1.0467545 0.7263112 3.0206735 -2.7593946 0.060538553 -1.7994975 -1.6374443 -2.9463027 0.53943306 1.0359836 3.038062 0.10772547 -3.1329248 0.2994911 0.025388293 -0.6617657 -1.8225411 0.25400358 -0.45592445 1.6024076 0.9116222 -0.51573545 -2.2541409 -0.30741137 2.5837831 -0.6020976 0.75823367 0.7037717 -1.3144699 -4.386825 -1.4138536 -0.7904602 -1.5258493 -2.172811 -2.300994 0.46745896 -0.3925597 -0.6926296 -3.0797436 0.6393262 1.1981449 0.2660365 -2.876304 -2.970202 -0.58156276 2.9629643 -1.1078577 3.1906939 1.28681 0.12298116 1.8882961 0.18343261 -1.856447 -1.8515337 -1.3460772 2.8635077 -2.568213 2.5878258 3.2387826 0.93409526 0.15432861 3.2881174 0.46605927 -4.4561524 1.972417 2.148606 1.8520306 -1.6859504 -2.964227 1.2477896 1.7729864 -0.36215335 -0.074062034 -0.58328503 2.7047892 5.620114 -3.793427 -0.0427918 1.0516256 -1.2475345 1.337131 3.9339652 -2.5239987 -5.045844 0.08882667 0.52347624 0.13583367 2.4571815 -0.8453255 1.0695325 -3.3655999 -2.5110111 -0.011879429 -0.9534948 -1.8835089 1.5740868 -2.9822636 5.5752616 2.2389495 -3.1330144 -1.519109 -0.58134055 -0.7546368 3.098753 0.54684126 2.093444 -2.173979 2.6089146 1.3822184 -2.2831361 -2.195301 5.1283937 -0.29093128 -3.5175264 0.13024637 0.9767289 0.2621401 -4.8582497 1.910693 -0.8737383 0.35516286 4.382704 -0.12552363 0.48991823 -1.3811998 -4.122449 -0.83014333 3.3186038 0.94491285 -0.5193564 -0.83572567 -2.3737142 -4.6453466 0.62867343 3.0587366 -0.035316855 -0.13753356 2.336124 -0.3794894 3.7767198 2.5625823 -0.263058 3.0088105 1.0376834 0.21289654 3.6153958 0.06664513 -2.9629023 -0.1057299 0.858583 -0.9049896 1.8672521 -1.6305168 -3.8407671 -0.67545646 -4.513871 1.13645 2.8608274 0.07167711 -0.6885612 -0.7360063 1.1391845 4.3550286 -0.36874053 -0.8607069 -0.42966548 0.045659363 -1.0140072 -1.0557736 -0.06210694 -0.6083323 0.86360574 -1.332611 -2.100541 -0.05851251 -0.6963477 -2.933015 1.508028 1.0645877 -2.8594716 1.2075062 2.1928737 3.5246406 0.9197073 -0.56209075 -2.5079765 0.49938437 2.2005582 -1.3956372 1.0320461 -3.1305223 -0.491044 -2.2225742 -2.2402058 0.13547516 -2.9410229 -0.517215 -1.3754301 1.1018467 0.92356986 0.85057795 0.46991584 -0.21758872 2.4847615 4.9594426 3.9693813 -2.4602203 1.5073079 1.9294869 -1.4337944 0.12932764 -3.5990818 -2.430965 -1.786659 1.6717042 0.8741804 -1.0387809 2.8058436 -0.15520176 1.3279496 -0.6299268 3.496314 0.983385 2.3187704 -1.7093337 0.8304661 -2.0981119 0.794565 0.09207551 1.9279492 2.6772368	Phenylglyoxylate is a member of the class of glyoxylates, that is obtained by removal of a proton from the carboxylic acid group of phenylglyoxylic acid. It has a role as a human xenobiotic metabolite. It derives from a glyoxylate. It is a conjugate base of a phenylglyoxylic acid.
6868	-2.733287 2.104618 -2.5986667 -1.1179696 2.262519 -8.507288 -4.8974104 2.6104848 -1.1408827 2.4916124 5.6796846 -6.8430767 -0.6323085 6.225427 5.8246984 -1.6807916 2.0428064 -0.3444159 -9.52998 3.47205 -5.269155 -3.312266 1.1506814 -3.8529475 2.145548 -0.5681893 -1.3785179 4.631202 -4.250388 -2.639584 -2.3115907 -0.6243563 2.544152 5.1597633 -0.89486784 3.9846568 -0.38916326 3.0762436 0.7909089 -1.6994672 -1.6846827 1.2340877 1.5519166 -2.0948646 -1.5948995 -0.5142388 7.1409264 -3.3971999 -0.6126554 5.739784 3.1300168 1.2288129 3.714182 2.8748922 -2.358039 2.4524455 -6.252661 -1.8275921 -3.3668928 -2.3951006 0.32210088 -0.38681686 -0.2872469 -0.554046 -3.78949 -0.02907369 0.86647505 1.9568862 -1.3301626 3.4863956 3.4304283 -0.47685024 -0.4940821 0.1641203 -2.466247 -2.9267154 -4.6003304 7.042868 7.6400537 7.241528 3.2149656 -3.7380009 -0.56023043 0.83482134 -0.46052837 -0.5880207 -1.8569264 0.14529759 5.9611597 -1.7032577 -0.88906604 -5.417993 -2.6998453 0.93055993 1.3460838 1.1952069 3.4684968 -1.5417387 -5.4183536 1.5782782 -3.8269906 -2.6766393 -5.628286 0.52124125 3.274363 -0.1296965 -0.5886774 -3.7629004 2.915376 -0.34389415 -7.2679443 -1.424115 -0.86016905 -2.1110466 5.9840736 -1.6704142 2.9414697 0.37017715 0.05395522 7.7333646 3.4421632 -1.4162589 -5.5868254 -3.7119274 6.5053477 -2.7476346 4.7365623 3.0783527 -1.533029 2.021149 2.9751718 0.16847247 -4.186486 0.5433843 5.798573 2.4766202 -0.05919592 -4.5294733 1.6168503 4.595106 -3.3576074 -1.5130324 -0.1625548 1.6710186 8.6743145 -2.6658027 -3.217478 1.9924772 -4.6085033 0.561724 8.535259 -4.866182 -6.6648116 -0.35626346 -2.796279 2.0132108 4.1644325 -0.59971416 -0.035791792 -4.590811 0.4502884 -1.3304561 -4.019916 -0.3181464 5.335565 -3.0615668 7.411911 2.0146766 -2.522216 -4.022048 1.1455823 -0.48548535 5.6955853 -1.5455717 2.489202 -0.3565341 4.6955295 1.4717462 -2.5187044 1.1913416 3.5958111 1.1001042 -4.806785 -2.3605366 3.7090416 1.0962554 -4.033181 2.0158243 0.1360345 0.74916714 6.8214 -0.06660863 1.4671788 1.1399493 -4.9693766 -1.9153461 3.6649718 -0.86004335 -2.1341913 -3.073742 0.29514438 -9.438453 3.6766293 2.5477488 0.05214139 2.3115559 -0.23640366 -1.6567152 5.4936886 3.8054512 -2.7229621 6.4915233 -0.20449784 2.2765708 4.1268606 1.325407 -0.46440405 2.4742477 -2.6575053 -3.2211301 0.098538205 -7.490487 -5.8952556 -1.3437296 -3.861848 -2.357383 4.4432015 -1.0937172 2.7327156 -2.9915638 2.3386483 9.175926 1.5391446 -0.83821666 -2.9033477 0.94266456 0.23120442 0.9473526 0.5957874 -1.8093592 1.1076066 -4.142871 -2.6999178 1.288349 -1.7920587 -1.4236596 4.556136 -1.7188485 -2.6627672 1.0728929 1.157104 5.436967 3.643043 0.71788394 -4.4403677 0.10405972 1.8523319 -3.3795981 0.9660394 -5.1110516 0.8637937 -3.3142338 -2.5299335 4.813453 -4.664628 -1.80177 -0.6120434 2.110457 -0.08497801 5.3761415 1.9592711 -1.6400089 0.30353418 8.1428995 8.593285 -3.015545 3.225172 2.901352 2.611182 -1.562951 -5.7883635 -5.8710427 -2.0615172 6.1401515 6.0060515 -5.554491 4.855031 -0.70483065 5.3492947 0.045459285 3.363544 -1.4307092 5.411612 -2.1718302 0.7649822 -3.0676677 1.2153915 -0.22230582 2.4511933 1.9775232	7-amino-4-hydroxy-2-naphthalenesulfonic acid is an aminonaphthalenesulfonic acid that is 2-naphthalenesulfonic acid substituted by an amino group at position 7 and a hydroxy group at position 4 respectively. It has a role as a metabolite. It is an aminonaphthalenesulfonic acid and a member of naphthols.
5330173	-0.6833526 7.8819394 -1.918594 -5.5525928 4.023317 -5.7640996 -14.309581 3.9744282 -3.5528245 2.7191238 11.878768 -11.077207 -3.054363 14.535234 6.2346067 -1.0737572 5.7652645 2.0116646 -14.148323 8.849639 -8.449533 -1.8842175 -4.68336 -10.470662 -3.15811 0.82465535 -1.764293 14.313915 -3.156874 -4.350052 3.7621014 -0.7561645 5.393908 8.231107 3.0135396 5.082478 2.4648356 8.574918 -0.022624604 -5.509752 -5.2743626 0.30343482 0.9248356 -5.8484592 0.27379674 -6.5914063 9.998348 -9.84803 2.1107447 5.537169 7.7974987 -2.0408273 7.729288 3.302259 -1.0937808 0.85914534 -3.673706 -2.6931915 -7.812122 -3.7898455 -0.22677699 -2.1780248 -2.927097 7.7090464 0.2932529 -2.0455077 0.36521325 -0.50462234 0.886457 4.502932 0.716264 -0.81705403 -2.0286968 1.2146949 -3.6058595 0.6900958 -4.8679004 15.43849 11.049367 10.40364 -2.0520792 -6.8685536 1.1937726 2.5863097 1.2115301 -3.3235943 -0.9048213 -2.8444204 16.990898 -5.612582 -4.696866 -7.124577 0.2386176 -0.79068935 0.40134102 3.4886532 -1.6599851 -1.1561661 -4.279815 3.5365186 -0.37360883 -6.9479165 -9.153601 -4.134601 3.0037081 4.007452 1.6802021 -7.948571 2.413075 7.320757 -6.5453315 -2.4937346 -7.106382 -2.2717903 12.327518 -6.692664 0.81381726 3.6442177 3.601073 8.950369 6.931126 -2.4486084 -9.168698 0.8237387 11.678979 -12.17461 14.025868 7.416972 -3.0497112 4.5991096 5.3469143 -1.3305092 -13.548764 8.66542 12.664506 5.3651524 -0.68856317 -4.334141 5.556864 8.468277 -3.4392734 -1.9958892 0.67985606 5.8081574 9.481902 -10.305253 -5.2191873 7.5707774 -10.837119 2.0896003 9.899807 -2.5773737 -10.993346 1.9871564 -2.8209026 1.8104719 6.9710116 2.1708262 6.286084 -8.520147 -5.2526803 -2.665289 -10.99861 -4.236385 8.495341 -7.7429385 13.589336 8.220636 -3.8581078 -2.2769241 0.3603996 -2.172374 9.413728 -6.2719145 5.2159424 -4.096814 2.7096279 0.4206478 -7.859138 -0.27393606 6.686018 1.5630019 -4.1812 -2.7019029 8.862135 0.6594745 -5.634676 4.6607485 -1.6097713 1.959229 11.13315 -3.5782833 -0.32400703 -1.7492474 -6.6105685 -2.6641126 -0.8459255 -4.1299663 0.94170433 -1.1718388 5.1885395 -6.7150097 4.2391915 4.5048203 1.1871985 3.4358795 -2.2122939 -2.0404332 5.1044126 5.124161 -4.372034 6.614066 3.80799 2.0814378 7.3500967 2.5374963 -0.66673505 1.875318 -4.9563003 -0.7084982 8.318379 -13.584985 -10.375872 -5.382441 -8.9774 -2.1101904 8.712122 -7.030295 2.0096712 -4.4296217 -1.2241008 9.3448715 2.2951117 -4.7122555 -0.9614608 3.9992108 0.5647848 2.8958528 -0.16862167 0.42854938 3.567534 -9.906034 -5.478172 -0.58081836 -0.48005298 -1.1383119 6.8240523 -0.15252851 -7.1643267 1.5175091 4.3327756 5.649727 13.874038 -1.751262 -8.170468 -0.30439362 4.2968416 -9.089095 -0.0015121531 -10.800731 -3.1085434 -4.825281 -6.140096 7.871703 -6.9456406 -1.2263199 -6.830147 0.9231897 1.6031717 6.8350315 0.8516501 -3.8441317 2.8653615 7.747837 18.711395 -7.4484477 1.8496606 2.9738235 -1.4752259 -0.8708417 -12.101228 -8.4901285 -7.924993 7.072318 7.2775226 -4.5951886 5.3586493 -3.660939 5.383198 -4.302361 2.7972922 1.9728884 10.714595 -6.132433 5.614309 -7.4045777 -0.35372797 2.1018858 -0.9405087 6.4909983	Src Inhibitor-5 is a member of the class of quinazolines that is quinazoline which is substituted at position 4 by a 2-chloro-5-methoxyanilino group, at position 6 by a methoxy group and at position 7 by a 3-(morpholin-4-yl)propoxy group. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is an aromatic ether, a polyether, a member of quinazolines, a secondary amino compound, a member of morpholines, a tertiary amino compound and a member of monochlorobenzenes.
86289816	0.20551108 3.8107226 -0.007588446 -4.0447664 -0.70839113 -8.993041 -0.34219563 2.576469 1.3381596 2.45277 1.1182566 -6.505841 -4.118113 3.3583624 0.34663022 -0.09030361 1.6427103 -2.0609894 -13.657824 5.369301 -6.6706147 -9.05071 -3.3299992 -6.890867 -4.989857 2.694407 1.2091042 8.231433 -1.4616935 -4.7085257 1.7384381 -2.8451533 -0.68084013 6.5810337 10.026668 3.4563534 -3.5628812 8.131877 -2.911446 2.8054292 -5.8183146 -0.56074494 -0.46409494 -1.0327332 -5.65165 -1.0357811 -0.31977868 2.475111 0.7023557 10.05358 4.952062 -0.59398293 5.158726 1.2081394 6.2103825 -1.5072782 1.134266 3.9238951 -1.0315386 -2.1755414 0.3737023 -7.2927947 3.1803467 9.03944 -1.500846 -0.39339718 3.0563643 1.9903815 1.4934223 -3.8975563 0.21636923 3.686789 -7.527916 4.3144917 -1.299642 -2.0128026 -6.749242 6.9909725 1.5605433 4.2663236 -8.545524 -3.0048401 -0.96404624 4.380083 3.753017 -4.9628553 3.638571 1.833277 8.936639 -3.001314 -1.1572803 1.0525842 1.2605587 0.8282633 -1.0519841 0.57179356 0.94344974 -0.21597628 1.2448666 -0.34722596 5.306562 0.06679532 -6.1043496 -3.2181127 1.424115 3.1570768 -3.953854 0.7006046 -1.0001922 5.8006697 -5.771962 0.35831195 -2.5559583 -0.5775769 5.285613 -4.675444 -1.1004753 4.709941 5.2254343 5.3950458 5.856669 2.7515013 -6.3905306 -1.5601385 1.8683085 -11.429885 9.491511 7.892484 -7.3534117 2.8427439 5.11789 -0.66519594 -8.597244 6.8428545 9.409709 -0.6253108 1.9187403 1.6406016 11.610758 4.2365255 -5.8829646 -0.59723634 -0.80489385 4.2426057 10.567904 -8.36543 -4.59108 9.152312 -7.27684 1.7443869 3.4418075 0.90245533 -8.211652 2.9999871 -1.2744539 2.5605783 9.495429 7.5747585 10.84861 -3.1641788 -10.887914 0.84686315 -4.6645722 -3.9295635 1.5098797 -1.7792236 12.67763 6.6374063 -5.561604 1.8330201 3.0786786 8.122043 1.9725871 0.45705307 -2.2371597 -1.1409144 10.274298 7.3973455 -6.181019 -6.6638036 -0.83676183 -0.09944019 -6.6879272 1.7402604 4.3735347 1.458471 -1.8887994 -1.8983108 3.5858686 4.432001 5.2030096 8.249218 0.13636434 -0.6299614 0.37549433 2.8812823 2.2405028 3.056964 3.1607046 1.5856817 -2.1855264 0.95286256 3.8097756 6.78126 3.0125818 -2.3368046 0.061677907 -0.88997954 1.0457981 3.3134215 1.7046932 -1.4505078 -3.1173568 -4.1144333 -1.6755028 2.6315937 -2.464008 -1.4730091 3.8473814 -3.3690827 -2.1370254 1.9279628 -1.9509753 5.4839063 -9.261229 -2.0771053 -6.3252344 3.3506699 -1.9865226 4.1738687 1.9637573 1.9893992 -1.5426844 -1.6934521 0.9057731 -0.12094305 8.413433 0.30896664 -6.179374 -3.4062476 -2.2924163 -0.32768965 0.30026677 -0.6134156 5.9574394 1.3890369 -0.5093826 -2.3341458 -3.8330686 -1.1302329 5.809822 1.6051569 -2.850526 3.577916 1.4739863 1.2758119 4.7702484 -6.6627035 -3.156473 2.052904 -2.3309405 -3.7143264 -0.094506085 -1.0971323 2.6157775 0.6304352 3.618124 -2.1750925 6.0428925 -1.9168748 -1.1225747 -1.7326064 0.5487083 0.23744595 7.777795 6.875036 -1.555879 -4.467435 1.8845973 -0.6202896 -3.5224679 -1.4437705 1.5532675 0.83823764 5.369048 -3.036527 -3.0977435 -2.1547575 6.6717477 1.2921367 3.9099734 -2.729376 9.905925 -4.451513 -0.6016333 -12.057042 0.021346282 -1.261091 3.6151338 4.2798805	Bhas#16 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#16 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#16 and a (3R,9R)-3,9-dihydroxydecanoic acid. It is a conjugate acid of a bhas#16(1-).
139291712	5.4039307 7.4531717 -0.19218156 -2.4514205 -3.8031409 -14.131693 -5.940146 -1.6919408 7.776778 10.359266 5.073147 -6.3464994 -5.630216 12.782905 4.6823545 0.32222605 12.057107 -6.325971 -16.85087 11.119154 -7.9307995 -13.691939 -14.024882 -2.6833284 -12.588043 2.7163465 1.5669948 16.375988 0.09719654 -7.3251452 1.7600436 2.6240482 0.049818657 8.059195 16.943026 -0.9330022 -3.4898214 8.095723 -3.7129421 -0.039024927 -10.147226 5.352593 11.169102 1.1977592 -0.28131628 -3.1463268 2.9419923 0.01779145 -3.2573874 14.048625 8.462461 -6.757695 9.4619055 -1.9462942 9.393785 6.843058 -0.8791908 9.901865 -3.260297 0.18113407 8.195688 -8.689896 -3.6615794 11.682312 -7.015617 -2.252918 2.6914725 4.9272795 2.0414312 -6.033093 -3.764575 5.049973 -7.8071814 1.0125887 5.103946 -8.706839 -9.296972 12.878599 3.0329783 4.590456 -6.671593 -5.3285756 -2.4451988 8.318013 5.037427 -7.759233 8.556719 -3.1204984 13.90129 -6.45462 3.649255 -2.0750835 -3.5303953 4.756922 -2.7756305 2.1851416 1.8986416 1.4858587 -3.7698712 -3.5891051 3.9933927 -9.963469 -13.706095 0.2636863 9.036491 5.8571444 -8.026301 -8.05234 -4.8258543 8.80546 -10.830874 5.403308 7.4280615 -0.4788644 12.286788 -10.053311 -2.2293437 1.6295705 9.175801 9.782482 6.7494836 4.2436943 -7.2596955 -4.6771793 9.829669 -18.280334 15.361687 6.8053026 -9.690677 11.696507 3.3657265 3.600869 -13.487314 8.955446 16.48768 5.0840673 7.9302974 2.5198293 13.47242 12.935728 -9.391833 0.71835685 2.7410977 6.3096647 9.379743 -8.4950285 -8.292967 11.282618 -9.843077 2.671832 0.4464081 -0.400678 -8.102376 2.5948505 5.361197 1.0103244 12.679099 8.298043 13.674051 -5.005378 -14.978694 2.2712345 -10.08885 -3.970931 -9.058577 -3.454111 18.85222 4.218359 -8.817723 -2.2610352 3.0552533 7.3415318 4.6430807 0.75494665 -3.1629767 -1.5563986 4.28613 13.507813 -2.5106444 3.071603 -7.2163982 8.064243 -10.9693775 -0.84336966 5.645187 -2.184749 -0.25414783 -4.1752086 3.0724583 1.8477759 9.827413 8.322753 6.38 -2.5890632 2.106361 5.1553755 6.9836164 0.54446095 2.730848 4.435757 4.413682 -1.0878491 8.70234 12.458008 7.196347 5.9723225 1.137854 0.5564847 0.9547522 9.963992 0.7385739 -2.6335082 -8.8173065 -7.3437595 0.1474135 6.8431325 0.26968768 -4.536268 0.23967141 -1.7655532 4.5261364 -5.4558334 -3.9179661 4.1759157 0.7045423 -11.017809 -6.706262 2.056793 2.3061337 7.597906 -0.9867345 -0.4697401 6.855893 -1.2258576 1.0634521 4.9288087 7.9981737 0.79500926 -5.9089355 -10.150482 -6.473417 -2.7104502 -3.8172696 1.2115546 -2.270183 0.065726556 0.38297087 2.879474 -2.5797062 -6.099114 3.0779586 2.888131 -4.798574 4.024199 3.4414332 11.234983 5.408333 -10.61773 -0.7468175 3.4083297 -9.873248 -0.37064266 -3.4543085 -1.2106582 -5.9957967 -6.2554083 3.9991465 -0.6511538 8.535685 -1.9203148 -2.2791638 -0.23739132 -3.704166 7.510649 13.127313 3.0361032 -2.9349475 -5.700328 0.9898526 -3.8584986 -8.787016 -4.775337 1.2847788 0.40517092 3.917952 -11.76437 -13.1533785 -3.298358 14.176937 5.5143 3.6931324 -3.6563756 18.493982 0.19595212 -1.4514024 -15.725452 0.84958375 -4.8525596 5.0442867 6.309591	Pregnenolone 3-beta-D-glucoside is a sterol 3-beta-D-glucoside in which the sterol is 3beta-hydroxypregn-5-en-20-one. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative and a 20-oxo steroid. It derives from a pregnenolone.
45266512	-2.8744187 21.941248 6.8160076 -10.274931 -0.64601094 -48.403416 3.7847786 7.0992374 23.463451 17.54901 6.875814 -18.119858 -14.283713 18.207933 14.378315 -13.686809 15.359271 -17.006674 -64.64638 21.739922 -15.448459 -38.802814 -31.241138 -21.619377 -26.788187 4.0558653 8.361252 32.261024 -3.6492376 -20.4091 2.8258724 -3.4789412 8.239443 23.344828 48.947617 6.5336723 -9.589264 28.966604 3.6667278 -1.0831923 -18.724503 6.549652 -6.3122153 -7.7730913 -19.540241 3.7689788 -0.2822806 16.292334 -2.3936203 49.02459 26.572489 -11.352232 29.760586 13.358493 40.914623 -5.5971174 -10.425062 16.619919 -11.612696 -14.628719 13.848216 -24.101494 7.2425413 27.23606 -17.265617 5.03601 13.045775 3.2952306 8.610442 -15.309039 7.169163 15.832944 -38.02849 14.549583 -2.8432312 -10.734846 -45.8935 29.594845 2.1817195 2.117681 -27.536146 -15.565023 -14.275008 10.468582 12.527297 -6.1655083 24.659636 4.7757673 28.20626 -11.398741 -5.00281 2.628359 10.701028 8.0065365 -6.515261 -9.6535635 27.38372 4.3451605 7.1262984 -7.713143 27.11593 2.1353252 -37.803406 -6.6109123 11.230788 12.558489 -3.3194335 0.5791328 10.79894 20.808975 -23.344414 13.2070675 -5.740493 -5.004787 30.457645 -23.273428 -14.031283 14.289318 29.133444 29.862492 31.52228 10.337619 -22.8818 -1.808933 16.102016 -59.68708 47.94883 30.020903 -28.55633 28.8958 9.888103 7.196465 -38.886044 43.184452 57.261063 6.1705527 13.455372 -1.8625126 55.671806 38.481953 -24.487778 -0.55886894 4.651092 18.606276 56.738403 -43.245148 -18.812017 43.62141 -43.833668 8.01192 16.205954 8.525821 -40.075493 15.56257 3.2489753 12.427526 46.922432 38.098137 60.25166 -16.095123 -53.97263 6.1705966 -27.10387 -11.607828 16.61057 -8.642763 64.78427 27.32671 -32.97197 2.5801992 23.796505 37.98575 17.865366 -2.4584372 -14.035921 -5.0721345 46.130257 37.737247 -12.088759 -12.664413 -22.340021 5.622114 -28.758045 0.09995855 13.848037 -2.495961 3.0836492 -16.686401 8.505112 0.5840068 16.75755 28.259117 10.005316 7.810259 2.1148536 18.399336 11.670086 2.4903178 4.4967217 9.729806 -4.205444 -4.0346546 19.43833 36.782402 12.306263 -4.1205816 -2.800208 -2.570531 3.868433 21.29119 -1.1678982 -3.4164536 -17.236174 -17.443558 -8.658592 16.733883 -3.3988612 1.8090494 22.948555 -13.9879265 -8.123146 5.9740496 -9.797839 25.42189 -23.748102 -16.142189 -26.706415 10.210134 8.256972 14.529449 1.5668616 9.966415 -0.58335185 -4.116419 -0.78572726 3.6148796 30.790583 -8.677432 -35.38674 -21.889313 -7.0388927 2.386015 0.9025453 -11.38047 19.15173 7.9188766 1.2040002 -17.213863 -8.949076 3.7308612 11.658549 6.7371583 -9.608342 13.750897 15.07454 16.249653 4.6872883 -39.889496 -17.354273 5.9042444 -16.453232 -23.74228 0.33222747 -4.045713 9.451934 -2.7164016 20.138626 14.676152 25.804379 -9.21368 -3.0495214 -0.41901132 9.000616 0.9266088 36.90706 38.87132 -5.347163 -17.534359 20.134321 14.022803 -7.454031 1.3546394 -4.36819 -1.7680385 28.7069 -22.850931 -12.715684 -11.748636 35.921806 13.021989 20.36685 -10.7755575 42.8797 -4.18315 9.475054 -39.91583 -6.1088767 -1.4160812 21.43879 13.046304	Alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-2-alpha-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide compound consisting of a branched pentasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite.
6658	-0.0634395 0.911157 -0.239784 -1.5083505 -2.3081603 -1.9365189 -1.3998656 -0.84019715 -0.5804393 2.1723466 1.5295424 -0.8678789 1.278079 1.499727 -0.18959163 -0.32651204 2.23725 -1.4445698 -2.1304102 1.5064285 -0.010607004 -1.2388908 -1.236833 -2.2329738 -2.1731973 -2.0842328 0.8450277 3.3704596 -0.24378821 -0.74343884 -0.1542246 -0.65048665 -0.64405763 1.682084 1.480916 0.82547593 -0.84892 1.9430101 1.3064634 0.67410576 0.6315521 1.5009459 0.32534552 -0.46813333 -0.021413624 -2.0531206 -0.3999492 -0.7017901 0.35161608 1.6020466 2.4097605 -1.2197002 1.0018566 1.5079769 1.6135176 0.8056142 0.079732716 -0.18508387 -0.2433831 -0.8984912 -0.43437105 -0.9114654 -0.63453996 3.1914563 -1.1265585 1.2654992 0.84240586 -0.54092675 2.267085 0.9128994 0.94210446 2.2228503 -2.3017352 0.39821416 -0.66785234 -0.78140783 -4.1006136 1.4978659 0.6833322 1.6748986 -2.5672245 -1.0696708 -0.785083 1.819793 1.858704 -1.3590946 -0.6914785 -0.68021274 2.1580968 0.40694863 -1.1603243 1.5645018 0.8936115 2.7799761 -0.5872973 -0.047242343 1.6322747 -1.042491 0.50559545 -0.9517838 1.940071 -1.3487564 -1.9523107 -1.6065271 -1.0661881 0.6315402 -1.0969747 -2.180045 0.08912161 2.12856 -0.008578807 -1.2614058 -2.6146083 0.4383192 -0.26455912 -0.6360974 0.11179367 0.5857039 0.8956113 0.36757857 0.48063582 0.056329068 0.5996391 -0.80661964 0.3808747 -2.50173 2.1451366 0.38378087 -0.14491841 1.1061127 1.0524397 -0.3156442 -3.6303787 2.8264108 1.4294782 0.4433246 -0.36148447 1.4954536 4.116359 1.5608315 -1.8067751 -0.70399237 -1.5271899 1.130862 2.3135145 -4.1805005 -0.54445416 1.0204786 -2.064533 1.1810101 -1.2289518 0.2782983 -2.4083474 2.1101053 2.0255082 -0.017296106 0.605645 2.4633207 2.7110875 -1.3612969 -3.2130082 0.9615827 0.2286394 -2.1662269 -0.8041533 -0.878773 2.3216496 2.5929186 -2.9349751 0.9234703 0.45954597 1.972888 0.077462055 1.253774 0.10481432 -1.0617949 2.8909945 2.6402338 0.00569275 -1.0796844 1.4608468 0.29072425 -0.94531226 0.17057873 1.5083542 -0.87128246 -4.156384 0.60794294 0.88017213 0.705742 1.3315176 1.4111433 1.4758315 -1.4196231 -0.1813334 -0.14738363 3.1800265 -0.042425245 1.2286353 1.0347052 -1.6388601 0.122841075 0.9422412 2.0337758 -1.0520158 -0.68684876 1.4105353 0.57865953 1.3866458 1.6658111 -0.3361042 0.045475297 -0.60774714 -1.805225 0.88025707 0.64783937 -1.1888918 -0.52992237 2.2674792 1.1306483 0.6149466 2.5101857 -1.1143878 1.8318422 -2.9856033 1.1614953 -0.17620003 1.777831 -1.4180762 1.015074 0.78929365 1.1895936 -0.68874615 -2.181122 1.2072713 1.4767141 0.21210596 -1.0224253 -1.6733335 -1.1183921 0.6093558 1.8833829 0.62765276 -1.51396 -1.1600288 -0.96356153 -0.16777012 -0.05290974 -1.1751457 -0.40734553 0.26037693 0.64150333 -0.2577992 -0.63145 0.82083976 0.63447165 0.16028988 -1.076173 0.5585798 0.1398229 -0.7529145 -1.3705819 -0.9295577 -1.6934273 -0.82818377 0.8329959 0.1683613 0.7349573 0.53071785 -0.8752951 -1.8897922 -0.7695993 1.321853 1.8232483 0.22841638 -1.7041345 -0.52041745 0.6126218 0.6142009 -0.28971672 -4.4628677 0.7493897 -1.9978635 0.29838908 0.18251547 -0.95063037 0.54136115 -0.6536058 0.95260787 -0.2594803 2.6039596 0.38242984 2.2769163 -0.5242194 -0.5073783 -2.4554281 0.28243488 0.08842758 0.4149816 2.5308414	Methyl methacrylate is an enoate ester having methacrylic acid as the carboxylic acid component and methanol as the alcohol component. It has a role as an allergen and a polymerisation monomer. It is an enoate ester and a methyl ester. It derives from a methacrylic acid.
6567	-0.14898409 1.3770937 -1.048054 -0.9979423 0.6189887 -1.5466388 -1.3855718 0.6677202 -1.1035553 0.1781838 0.43064523 -2.8272703 -0.4576776 0.3955946 -1.5335644 -0.31853473 -0.87072384 -1.1245016 -3.4518633 1.253895 -1.4136786 -1.3362554 -1.4901528 -1.2971923 -0.52146995 0.76740354 -0.6534647 1.3243718 -0.33499917 -1.4658998 0.91858196 -0.6827839 -0.04296094 1.425273 1.9501082 0.09219612 -1.6135225 1.1168463 -0.34053552 0.6700918 -0.20426804 -0.5373 -0.886955 -0.482341 -2.27182 -0.3630644 -0.5431149 0.76695377 0.108303905 1.6698238 0.27490494 0.122071035 -0.33712527 0.18748316 -0.37455896 -0.2827561 1.6751268 -0.6893234 -0.3328762 -2.1072965 -1.5093604 -1.2848685 2.7481756 2.3397017 -1.20285 0.8013112 1.2320888 1.5514996 -1.2658356 0.7488841 0.060554743 1.5954282 -2.0855832 -0.5644311 -1.0463258 -0.095887244 -0.4931897 1.4941349 0.45592898 2.6597977 -1.850688 0.16735376 -0.52757376 1.6281813 0.83212465 -1.3763791 0.56270915 0.6026732 2.6780777 -0.34921023 -1.5031241 -0.41968486 -1.1136336 0.4996401 -0.7457016 1.0306517 -0.4240235 0.23487851 -0.35632825 1.231985 1.2994734 0.42255747 0.050338533 -0.11749249 -0.055544935 -0.7874508 0.47818938 0.2691358 -0.35048687 0.23079883 -0.8402979 -1.3517435 -1.7709876 0.26357853 1.3929781 -0.9003028 0.97763205 0.5046687 0.48923045 1.4633791 0.30146345 0.41261026 -2.265659 0.8242719 -0.6148134 -1.2704883 2.104859 1.8078799 -0.1759375 -0.24926747 2.6997797 -0.5296486 -0.3787879 1.204158 0.76562566 -0.4772206 -1.3259279 0.7678219 2.4659145 -0.16972333 -0.3239938 0.0028646365 -0.17386562 0.59556633 2.0380507 -2.4075322 -1.2232038 2.5276115 -2.1698709 0.530687 0.9641327 0.1381777 -1.2744704 1.1138213 -0.48064718 1.0275637 1.7659667 1.5869343 0.7701167 -0.8702163 -0.46633637 -0.36092186 -0.80145335 -1.8544937 0.34253025 -0.89168066 2.4057996 1.0521967 0.57116985 -0.10180001 -0.87324417 1.1916363 0.5769956 -0.26606864 -0.15225899 -1.2297344 2.4126499 1.0067931 -2.5226524 -3.35893 0.82195735 -0.44253987 -0.9561564 -1.0504189 2.4028783 1.4460179 0.23516823 -0.37581438 1.5162686 1.3707223 1.9547321 1.6428798 -0.065781094 -1.3847597 -0.73589027 0.35369563 -0.1709772 1.0371915 0.77589595 -0.69514096 -0.9184135 -0.7569987 1.0038917 0.4969783 0.75455534 -0.25729463 0.020850062 0.11522448 0.58411205 -0.015301615 0.03840326 -0.30023125 -0.60722405 -0.07105902 -0.6050887 1.2991948 -0.4524074 0.4992118 0.46725604 0.24528114 -0.2856378 -0.6860974 -0.4789799 0.875624 -3.1945243 -0.22728893 -1.749056 -0.5539005 -1.2759109 1.2872065 0.18983246 1.8093532 -1.4228792 -0.59609425 0.928004 0.90623707 1.7769173 0.0732299 0.1774207 -0.39900693 -0.11908449 0.8239473 1.044373 0.36733317 0.9318741 -0.60891294 -0.7507651 -0.5284745 -0.29816684 0.11695854 1.0281385 0.3894385 -0.14755481 0.72994363 -0.02028469 0.25609478 0.45562035 -2.2546618 0.6105931 0.62177634 0.266299 -0.45673528 -0.04051218 0.046923235 2.209515 0.244646 1.7281674 0.6204829 1.0097862 -0.005172491 -1.1214108 -0.0035893917 0.108394995 -0.29101256 2.124757 -0.05366824 0.76356834 -0.34116244 0.052615758 -0.35610843 -0.90025645 -1.8791645 -0.4479189 0.3775847 1.9869366 -1.0280988 0.09125917 0.9509487 0.45884645 -0.70339906 2.0618987 -0.33249983 1.4079146 -1.6051261 -0.36158302 -2.7185872 -0.38516492 0.5798484 -0.32105756 0.7660498	Propylenediamine is a diamine that is propane substituted by amino groups at positions 1 and 2. Propylenediamine is commonly used as a bidentate ligand in the formation of coordination complexes. It has a role as a ligand.
121596203	-3.2739706 4.989919 0.74250597 -2.8157003 -0.39412305 -13.513298 -1.5415171 0.15920895 4.0792966 1.5796037 3.118175 -5.3887286 -3.1410336 5.818808 4.3906665 -1.7397784 3.7380517 -3.8585954 -14.676181 8.280519 -4.1474333 -8.539724 -3.5611124 -6.6067033 -3.5367715 0.29612377 1.1734307 6.1991725 -0.58063346 -4.1411 1.327251 -0.4227821 4.1361217 6.646041 6.8640656 4.0086465 -1.2647356 5.7365932 2.74661 0.91484576 -5.572654 4.7308507 -1.3464494 -3.1067934 -0.20363662 -2.3981235 2.7055504 -0.05059876 -0.60208124 11.085079 6.7546024 -1.5037093 5.398362 2.7860923 6.822274 1.2646327 -2.579564 2.5453568 -3.2906609 -1.4998838 1.1328243 -2.9638836 -0.6945113 3.4737978 -4.707205 1.2647686 2.8865697 1.7860506 -0.50979733 -1.1277943 2.1569357 2.9602294 -6.468038 2.4464607 -2.3188062 -4.1725097 -11.432932 7.923008 3.3574529 5.7860107 -4.731472 -6.882003 -3.025657 2.703938 3.908689 -3.3628757 0.74881876 -0.27060032 7.049594 -2.4514575 -2.6064868 -3.07293 -1.0208385 4.2214475 1.1114562 -1.4576737 5.108603 0.8947568 -2.0938842 -2.2964053 3.5994115 -4.020077 -8.479054 -1.7489673 4.634553 2.6270864 -2.292764 -4.6542354 0.94445837 3.7386758 -5.5334973 0.10951109 -1.5321982 -1.3686305 8.377239 -6.5024843 0.39110756 4.8490744 4.919694 5.9200916 5.427791 0.3892551 -5.1138105 -3.1799989 6.8174334 -11.9052725 11.3709755 6.7077665 -8.247505 4.30676 1.7187418 2.6172035 -9.776932 8.339846 13.308582 4.328114 0.5767928 -2.8306153 10.378748 9.209788 -4.57862 -1.7554909 0.17861715 3.2625318 14.210619 -9.441649 -4.8052588 6.7479362 -7.2548823 2.2149956 7.4390135 -0.8199783 -9.228045 2.7260635 -0.1043081 3.2995253 10.547847 2.6481454 9.53249 -6.3659453 -11.537495 0.18124934 -5.2507176 -1.6895418 6.0556326 -3.734673 17.09688 7.115302 -7.567229 -2.2947085 4.1356225 5.184437 6.6262217 -0.9197576 1.0163541 -1.4448179 8.524521 7.6753874 -5.3131576 -0.6509997 -0.9940592 0.19767624 -8.430452 0.03316866 2.8486128 -1.5769798 -3.0652652 -1.7377813 0.12950815 0.14836547 6.3285217 0.6391344 3.1237826 1.7674934 -2.1032612 1.7883148 3.7500088 -0.0006646998 1.2446699 -0.5995737 -0.020852767 -3.4744267 3.6905465 7.6893034 0.7197434 0.3851239 -0.83696145 1.218884 2.6256566 5.366503 -0.6485886 1.9134827 -2.9221325 -1.2123233 2.3377619 4.4126945 -3.147872 1.0673832 2.4949822 -2.7248473 1.276908 -3.18905 -5.759427 3.3758688 -4.644807 -3.5299425 0.18419617 1.3603845 1.6051587 0.2659398 0.568058 6.70806 -0.02573219 -2.11321 -1.8965329 1.8216637 3.0558548 -0.32121998 -5.888331 -2.9680617 -0.76357883 -1.8904468 -2.2806687 -0.79745877 2.70101 -1.0496484 2.8824935 -2.8535712 -3.5073903 -0.41683394 2.3834767 4.1622458 0.120075084 2.4457402 -0.09733621 3.7733667 2.4219468 -8.077698 -0.7668123 -0.7666472 -4.291342 -4.9223137 -1.3804849 2.2551656 -3.1679776 -1.207038 1.9038576 3.2277336 4.4764485 0.43042615 1.0749758 -1.2752489 2.5059762 6.2337728 10.754222 3.1098409 0.67028445 0.0889358 3.8475337 2.8578684 -5.490933 -4.203992 -0.9656422 2.9737813 6.785719 -5.3098927 0.47764343 -1.9884572 7.9625473 0.66564316 4.7585454 -3.372765 11.447799 -3.1873438 1.6459746 -9.429534 -0.8778248 -2.7504947 5.1949644 4.3376865	2-methoxyacetaminophen glucuronide is a beta-D-glucosiduronic acid that is 2-methoxyacetaminophen in which the phenolic hydrogen is replaced by a beta-D-glucuronosyl group. It has a role as a drug metabolite. It is a beta-D-glucosiduronic acid, a member of acetamides and a monomethoxybenzene. It derives from a paracetamol. It is a conjugate acid of a 2-methoxyacetaminophen glucuronide(1-).
70697909	-1.5707346 2.8362195 -2.5289934 -6.06283 -1.5460944 -7.3623343 -6.7435184 5.2440963 -1.515565 4.2291102 9.711014 -9.585167 2.0731494 11.596375 8.210698 -3.8681114 6.7135715 0.0024472773 -15.333445 0.6756369 -2.8581223 -7.304621 -1.520382 -9.273752 0.7425368 -1.928468 0.18605083 13.174936 -4.8083706 -4.664558 -1.2793882 -0.777484 4.9497523 2.7743526 3.892906 4.994296 0.6574567 4.4753304 1.6409422 -2.4850264 1.5488392 0.8447182 -1.0426836 -10.152549 -0.06511445 -0.2665093 7.1391344 -2.3301675 1.6013159 8.706943 8.276797 -2.2638974 5.668861 7.556237 0.5152733 0.19286297 -6.8382382 -5.99324 -3.5643067 -3.7704525 -0.3005483 -3.5494797 -1.587065 5.1902084 -3.3717463 1.1424255 2.4115443 -0.53645515 2.5357633 4.1259384 5.2647085 0.4719752 -5.405687 2.3883204 -3.9555688 -3.4816585 -8.899165 10.501234 8.675928 3.9015887 -1.1672951 -3.8770213 -1.2555351 1.6282182 1.7330608 -0.5591488 0.08610806 -3.0534933 10.5473795 -3.997597 -1.7149957 -5.2935095 2.665687 0.47470546 2.1281917 0.0117993355 3.9222286 -0.2925545 -2.9758663 -0.23491274 -0.18928292 -7.0135584 -9.214621 -3.0189524 2.543039 3.4819293 0.19604813 -5.2181215 4.2549005 0.82049406 -5.451115 -0.42063433 -6.982872 -0.80771583 5.3677826 -5.978586 -0.8543855 0.47454304 4.3955235 12.087454 7.235998 0.6570078 -0.2960666 -1.00421 7.8266926 -12.215121 8.130153 9.101477 -4.7072926 4.93133 5.1836066 0.40122777 -10.35059 3.4858067 12.6731825 4.4128833 -3.0904434 -2.1192405 9.397353 10.958356 -6.1641483 -3.0623364 -2.5530257 8.419447 11.495215 -14.65965 -1.1556733 1.4635441 -10.720548 1.0852305 5.0833263 -2.6704552 -17.716274 5.113867 -1.0518222 0.7393681 7.3161016 6.124542 6.7596855 -10.09099 -7.7559094 1.3302374 -2.7140193 -7.6878448 9.668571 -3.1746507 9.18936 8.151676 -5.3997025 -2.992105 2.239365 6.5752387 4.913193 -1.1073287 -1.1170701 -2.4520452 8.0876045 3.7293205 -5.8959374 0.8424959 4.1610174 -1.4885666 -11.305508 -3.3080122 6.4202986 -0.23090348 -7.323242 3.4804251 -0.9441102 1.3705035 5.6774035 3.4120715 1.8925996 -0.5701206 -5.1083164 -1.0747333 5.9437137 -1.1603649 -1.8379277 0.33978233 0.99788225 -7.0715733 2.74231 4.850044 -1.9839351 -1.0725397 -0.37972498 -4.723225 4.573473 1.6423047 -5.654452 6.704046 0.7018921 -3.6820354 6.0603957 1.316476 1.0644298 3.5169642 0.7611754 -3.78067 1.8397471 -2.9379752 -8.700308 -1.9171327 -9.763471 1.8127297 5.666982 -1.4095266 1.7168311 -3.5989504 3.600416 9.783472 0.97797316 -5.39415 -2.8695774 -0.06873678 -0.09206121 -0.810471 -2.5156324 -6.1288347 1.4547443 -3.2979963 -3.8447719 -2.2780077 0.44652194 0.23723152 3.6344683 0.26027048 -4.878699 4.889628 1.9458644 4.902762 4.2658787 0.416551 -3.771834 -2.3806708 4.5050178 -7.1864886 0.5945822 -8.218316 -0.91022164 -9.287012 -6.287854 4.512545 -7.3173428 3.4344497 0.07298383 2.3334215 2.440367 3.965079 2.186694 -4.499755 1.3279074 11.291329 9.647123 0.8689004 2.906136 5.4713793 3.5226078 -1.058247 -12.490485 -2.1991823 -7.589269 4.6858754 6.7244787 -4.5768304 2.3894982 -0.37678853 11.518294 5.0398316 4.18501 2.5574653 9.095104 -0.35009944 2.0911076 -6.4138365 2.4599907 0.03548511 2.7759483 4.0945745	Cochinchinone G is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7, an oxo group at position 9 and a geranyloxy group at position 3. It has been isolated from the stems of Cratoxylum cochinchinense. It has a role as a metabolite and a plant metabolite. It is a member of xanthones, a member of phenols and an aromatic ether.
16219892	4.8744054 8.528817 3.5858219 -7.911541 5.876372 -8.536221 -3.7684832 7.479155 -5.2939453 4.733034 11.157834 -10.20565 2.4794555 0.27315766 -1.414645 -7.2208943 -1.7478101 6.267128 -16.52623 1.1239905 -7.5856433 -7.542304 -0.6384698 -13.150208 -6.974307 8.496677 -1.0936993 13.025485 -8.369223 -10.941381 -0.017198123 -7.735509 -3.2649043 7.4632125 10.54202 8.274122 -5.0110664 20.264345 -1.2437456 8.448574 -5.715082 -8.22341 -3.2080967 -6.592683 -15.39648 1.1130167 1.0705333 2.4387286 -0.45492244 5.259799 12.651413 2.045525 9.094488 4.8368645 9.788639 -9.783402 2.3893814 -2.933127 -3.5146465 -6.0058045 -1.2107506 -14.154926 4.2765007 15.788751 5.307286 2.9874618 1.5804701 -3.5814676 8.071604 -2.8291283 -0.8754046 1.2048693 -9.197188 8.40325 -1.9282267 2.1880226 -7.8089776 7.8413477 2.2818232 5.503512 -7.641692 -2.4826622 -1.2170157 7.5015116 1.85855 -0.5456398 7.7143717 6.93135 17.075773 -6.732645 0.43839866 7.135559 8.321696 -1.74596 -2.6327405 1.3996333 8.081477 -1.2381296 9.209888 8.340785 8.245145 6.0594177 -5.135359 -1.0780771 -15.25906 4.215283 2.618 -4.3398795 5.052338 15.563465 -8.521423 3.0074835 -13.36396 -1.7947567 5.604195 5.9065847 -2.8000975 4.240374 7.74014 9.414585 16.578972 2.1528714 -11.197301 -0.68875295 5.6433306 -25.357769 15.167599 17.746496 3.1327639 12.378481 14.539787 -8.366921 -8.034155 7.772621 11.150358 0.722841 6.672532 4.366347 20.157675 2.7824361 -8.650857 1.6829139 -1.1935823 5.753106 18.02598 -20.11225 -3.0110977 16.999897 -11.860051 2.5841863 6.319854 1.5881689 -14.014715 2.236641 -6.958586 6.702336 8.138401 16.21379 22.108782 -2.8221607 -14.0750885 5.4611144 -10.342217 -10.509237 11.644789 -2.1931908 9.75351 13.590893 -9.014418 10.6954 10.920348 15.703676 -0.4487023 3.0024593 -3.3268194 -1.7046621 23.355455 7.746857 -13.000632 -16.784805 2.3137505 2.8482673 -8.030661 -2.4917905 9.599549 5.417208 -5.2416015 3.5326538 4.8464794 9.690155 6.7024727 20.176481 -1.4917761 -1.9994737 -0.9235556 -0.66004956 2.5353286 9.247269 3.7199123 2.4490747 -11.617418 -2.788513 4.7450705 5.8871827 5.02833 -4.853062 1.3958986 0.49410212 2.3263438 5.2049723 -7.0133195 -2.790266 4.2078896 -10.11969 -2.6384687 1.8960638 -7.360349 0.53265524 15.474935 -2.8796618 -4.730316 7.8484926 -8.422921 5.629266 -22.599234 -0.50719714 -7.513978 0.7898982 -5.7822657 6.7288218 4.611807 6.1240225 -7.360616 -9.682428 4.1735353 1.9517554 17.127512 -1.2252743 -8.1499195 0.14530997 -0.022589162 -0.8045698 5.4133897 -5.461275 6.241626 1.9918333 2.5117738 -1.3371642 -2.9700477 8.253383 5.9150443 2.3277073 0.36374414 -0.06055364 2.122197 -1.997761 7.0463266 -9.94148 -7.434112 -6.295135 5.3554916 -7.7833967 -0.34223667 -8.25989 12.826072 -0.43445557 0.24194199 -7.6169424 9.6654825 -5.2421827 -6.6128464 -2.821075 6.7748876 2.5801582 6.373626 15.321675 -4.5741353 -9.220997 8.5761 -4.577169 -3.0829742 -3.5903668 -6.4735103 -1.6523837 11.500872 4.2632723 5.24396 -4.9699297 6.858184 3.753865 13.976835 5.01891 9.904762 -4.0030546 8.25176 -11.741735 0.6641799 3.6252365 6.20732 8.845523	1,2-dicapryl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as capryl (decanoyl). It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a decanoate ester.
44140592	-9.276471 26.454506 -7.901445 -14.118418 8.690943 -25.110476 -36.337635 14.18891 -19.245182 13.183211 18.085855 -22.564487 0.37158766 34.942966 20.499512 -9.580763 4.8296175 2.7881553 -27.334734 16.367975 -20.215939 2.4208233 -1.1955966 -20.769226 2.2196534 -3.5955486 -13.412575 19.251635 -8.294422 -15.363982 -7.057197 3.745698 12.778124 5.79597 -4.4465966 15.538352 12.669666 5.207671 2.688929 -2.5807042 -10.606773 13.5864935 8.197712 -11.393252 -9.808786 -14.222726 34.303852 -18.896343 -2.191942 9.75909 27.440817 0.043212168 14.923121 10.927486 -10.305447 -3.85417 -12.377936 -21.342665 -23.723288 2.056047 -2.4710395 -2.6789415 -4.7132006 4.042548 -1.9653108 10.821741 -12.318808 -0.8025974 -10.93516 17.40668 -0.23412785 12.436753 -9.286685 1.9658482 -7.606595 1.4655998 -17.303247 26.452007 18.66731 25.21814 16.22431 -9.094643 14.616907 -1.7313457 -14.486638 -1.6295669 9.175688 -16.428925 27.578775 -11.20402 -12.555264 -41.713047 -0.48954213 -2.7614644 5.6060076 1.5936985 -6.5992703 1.5952202 -24.577541 1.7433795 -17.702396 -16.91781 -16.080141 -13.430659 17.036495 2.5725112 0.92091304 -18.489864 8.3982115 4.627536 -11.798895 -18.016832 -18.676018 -15.578305 26.42218 -17.820263 16.487265 5.3768835 6.9892244 22.072132 8.753525 -8.856905 -21.274206 0.19255416 38.483902 -22.165848 19.784534 20.008669 1.5307989 -3.3262262 19.59995 3.8584611 -23.392479 0.14254817 25.489338 15.224854 -14.186198 -28.064379 -2.690863 17.29169 -6.59665 1.4066825 -2.8343027 18.244232 36.886497 -23.802166 -4.310685 -2.0942688 -30.420103 9.312636 46.67989 -27.782726 -52.673416 7.8477077 -12.122345 -2.5741467 4.6036754 -0.43861765 4.9903355 -37.243412 4.075055 -3.0906088 -17.479826 -8.096514 24.796183 -7.2740364 37.48992 7.207719 0.4025091 -11.139032 -4.2878304 -14.622547 28.498121 -6.478664 17.342646 -18.281015 11.014347 -8.702434 -18.1523 0.1514959 30.496511 -0.8606858 -16.971987 -12.13261 19.746979 1.9329066 -31.489592 14.462294 -12.455929 -2.3614357 38.22325 -14.7956295 -6.579488 -12.579862 -24.0197 -14.115231 7.970362 -1.1576209 -5.7274017 -6.7640285 12.49742 -40.616035 4.525724 8.410218 1.9346366 13.095793 -2.9240897 -7.9749117 33.675762 13.471777 -4.1313057 37.843304 13.020898 17.14444 21.441854 11.683556 -9.353513 14.663963 -6.625308 -17.406578 10.615613 -49.569576 -24.335777 -20.486403 -27.53481 7.882297 34.995026 -18.720125 10.455269 -17.760769 -0.64518094 37.889423 17.871704 -13.776547 -11.601371 0.72125757 -11.269954 -0.07785897 9.342513 -1.1501833 -1.1842326 -28.682468 -21.509308 3.030223 -4.281051 -14.073827 20.616255 -3.8016412 -20.939503 5.464743 4.7733746 22.937782 22.995522 -7.393083 -12.7860565 5.8323135 19.729017 -15.314153 -0.4997808 -31.646582 -7.953978 -7.0896225 -30.895967 21.845724 -31.907967 -5.2868648 -16.934593 2.1771088 -2.1409717 24.281137 8.535981 -4.468672 10.786292 35.096252 45.56066 -20.001944 17.237177 21.001015 -2.832342 -2.8352268 -22.331001 -33.178238 -13.637848 30.70914 11.111607 -10.459888 21.029749 -7.656587 15.321211 -6.6958246 3.285176 10.918157 19.06533 -14.219978 13.079948 -11.649156 4.5860486 6.6266103 -4.6755013 15.3081875	Tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II) chloride is a ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 4,4'-diphenyl-2,2'-bipyridine units. It has a role as a fluorochrome. It is a ruthenium coordination entity and an organic chloride salt. It contains a tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II).
8058	1.4179478 0.9792336 0.6000092 -1.0814508 1.0157707 0.104696766 -1.5202241 0.79557186 -2.6533742 1.2019298 2.586923 -2.7306826 0.8814056 -0.31869665 -0.5806674 -1.2244792 -0.083533 0.45805252 -2.3322833 -0.5676737 -1.4842342 -0.9686732 1.2017235 -2.6141725 -0.16337699 0.7686423 -0.38964018 1.5593264 -1.490176 -2.1261044 0.4644633 -1.3876433 -0.88501704 1.7208459 1.4842155 1.3882304 -1.0049318 2.833457 -0.0981251 1.7845243 -0.5772469 -2.0375755 0.13713077 -1.0604722 -1.9830625 0.1580908 -0.13227488 0.39518845 1.0360209 1.5093794 1.3874681 0.8879856 1.1551818 1.6910822 0.19282722 -1.3922697 1.2073644 -1.1913538 -0.287804 -0.92088604 -0.5582055 -2.9896977 0.90256566 3.8570395 2.1125338 0.39415073 -0.40581846 -1.2090816 0.6168303 -0.16378468 -0.4829887 -1.4223849 -1.7532866 0.7479662 -0.07275802 0.34267348 0.28237817 1.7292483 0.19952679 -0.39480513 -0.94394386 0.21280202 0.22074477 2.5715175 0.2459588 -0.13528675 0.88075083 -0.06755284 3.1053796 -1.5709279 1.0396936 1.9319359 0.8142749 -0.58158505 0.49950528 0.6490543 0.56664896 0.4015179 2.3850174 1.3049898 0.89031684 0.88934827 -0.8877967 0.59569454 -2.0798414 1.9978571 0.90352917 0.36411142 -0.21407093 2.389232 -1.2676699 0.76537335 -2.023345 -1.208071 -0.10074006 0.21023339 -0.15542786 1.5702752 1.9070579 1.511177 2.7159996 0.7993864 -0.9148441 -0.44852993 0.7477672 -3.0194414 1.6253806 2.0250685 0.95304847 1.8498224 2.951706 -1.3287351 -1.8849288 1.7165544 1.538665 0.020793296 1.1893904 1.072312 3.0587864 0.7978623 -1.6764251 0.36028466 -0.8849151 0.59548116 2.2249687 -3.1240118 -1.1981212 2.0844216 -1.3793583 1.1042081 -0.23625383 0.23608029 -2.1846833 1.1391047 -1.1405548 -0.0029154066 1.037285 2.2598553 3.2803435 -0.55558497 -2.391437 0.3968745 -1.6910746 -1.8112419 2.1165164 0.14101495 1.3854897 2.1916263 -1.6535194 1.7060335 1.6210563 3.4415288 -0.59591615 1.1438696 -0.9426844 0.40742406 3.0822759 1.694875 -2.4716554 -3.239129 0.03992264 0.8364332 -0.92213744 0.6029675 2.2098854 0.652781 -0.5950279 0.22077996 0.88838845 1.7553787 -0.35153955 3.12699 -0.655122 0.25596026 0.52276254 -0.06727426 0.43922558 1.3884807 1.0989282 0.71395665 -0.5341672 -0.42296785 0.34982324 1.0849987 -0.3042281 -0.7429783 0.03507462 -0.09098627 -0.28141367 0.77865714 -1.7455022 -0.44409713 1.7350413 -2.0063238 0.35058293 0.19943133 -1.2752631 -1.0925876 1.1674165 -0.9578375 -1.2826792 1.389036 -1.3093408 1.4618577 -4.1326075 0.7619974 -1.3315394 -0.5146287 -1.4741255 0.58103704 0.36868703 0.2334707 -0.6917109 -1.5834715 0.51441103 0.58849794 2.412836 -0.14955921 -1.0592436 0.10245131 -0.41168302 -0.13373196 1.736305 0.16625062 0.67084503 0.56258786 1.3792553 -0.30153215 -1.2500404 1.3023804 1.1162727 -0.2319519 -0.50307566 0.19546212 0.9256379 -0.98702216 1.3025093 -0.62736666 -1.7566969 -1.4196721 1.0176959 -0.59715086 -1.4811064 -1.5916234 1.7862175 0.66171134 0.116031766 -1.9484179 2.2952654 0.13066912 -0.22114249 -2.1184964 0.4678779 0.4437775 -0.2538664 1.3400202 -0.6609995 -0.087393105 2.449739 -0.705111 -1.342976 -0.2299797 -0.67404455 0.3340687 2.3007958 1.3754048 1.017496 -1.1302668 1.2307715 1.3967489 2.3655279 1.1775631 2.141264 -0.79912025 0.8938614 -2.6729174 0.49892238 0.22771733 0.09355758 1.4283702	Hexane is an unbranched alkane containing six carbon atoms. It has a role as a non-polar solvent and a neurotoxin. It is an alkane and a volatile organic compound.
126456462	-0.8963565 12.288983 -3.981408 -6.1910152 -3.3839014 -6.1477966 -10.470616 5.011376 -2.9475386 5.0398064 11.291411 -14.504047 -1.833602 15.667356 3.6050932 -3.4160457 1.8689402 -0.6630923 -19.376217 5.8565226 -7.149368 -6.6936007 -3.024781 -6.814923 -4.8967485 2.6211364 -0.46291292 6.8459783 -1.6238806 -12.282324 3.299179 -0.9424021 -0.915745 10.176871 7.3332577 7.1917624 -1.6891584 5.9433284 -2.3182418 -1.3227582 -2.2530177 1.0721452 -1.2013235 -6.52575 -3.0684938 2.7289789 7.3572474 -1.5028806 0.7167649 6.475106 8.356222 -1.9784645 5.041389 5.802989 1.7749438 -0.35693866 1.2779608 -3.0622003 -5.76796 -2.6067462 -2.821823 -4.6611266 3.3058937 6.1079736 -4.960698 -2.507867 3.2835693 2.4456463 -4.6179824 2.1578672 2.1497147 1.7568519 -6.491357 -1.4059683 -5.7247415 0.77095383 -4.172026 7.0990295 9.251422 7.6903114 -1.9992449 -6.3327117 3.2700818 3.121603 0.44463742 -0.90629095 4.9715567 4.5638943 9.980865 -5.2928967 -4.4141707 -6.750684 -0.51891434 -2.1196215 2.3816307 7.8881145 -0.11162788 1.7637665 -1.93735 2.8766437 -0.31938556 -8.003385 -7.9882293 -3.5097625 3.4285252 -2.5852404 -1.2424879 3.6120026 -1.4083558 2.60233 -6.0764475 -4.5022984 -7.80789 -6.840364 11.326682 -4.3401885 -0.30962095 4.720531 3.3404953 9.039942 7.267051 -0.17902386 -11.343734 -0.44881797 7.301072 -7.0814657 12.480636 10.160263 -2.6281245 4.3748007 7.5405107 2.227925 -13.821155 2.9458995 14.402022 1.8972217 0.9684281 -2.3610754 10.90453 6.2990384 -6.6389017 -3.3547819 -3.892328 6.0615005 10.401746 -7.5086966 -3.254651 6.176087 -7.46977 0.7796119 7.6377087 -1.3618608 -18.931654 3.0908744 -1.2596827 -2.7596097 7.128255 4.3997245 4.170211 -8.864146 -1.8072627 -1.1688735 -10.164829 -3.8460448 6.323329 -5.9082756 13.218452 4.407179 0.61057407 3.8881204 0.9943243 0.13814898 8.7483425 -3.0475245 0.5824965 -1.7884823 8.722369 6.4156275 -3.230269 -0.72903794 1.5218365 -3.0558262 -5.8804703 0.3810494 4.8285937 -3.4289715 -2.719023 7.422983 0.81559813 0.59815985 9.02742 2.2933784 -1.9386247 -1.7361146 -0.7113323 -0.75563025 -1.4990213 -3.0724838 -1.1800591 -1.5925194 5.9752083 -3.6713247 1.0297351 1.9819 2.4276807 2.7728488 -1.3739427 -3.5653193 7.636787 1.4751363 2.6343672 8.345735 5.907111 8.880342 4.1973896 5.3727145 0.26974398 8.532154 -0.61810863 -3.1191123 0.11262061 -14.113063 -4.962105 0.3117928 -10.655732 -1.3536806 6.5154777 -6.317783 -0.11148428 -3.2118745 1.3077496 8.467212 0.5322032 -3.1365113 1.1131811 -1.5283319 0.18628676 1.5673724 1.9106014 -2.1582859 1.797961 -8.809343 -4.133415 -1.9601935 4.3023014 0.9008767 2.7744024 3.2281938 -2.4042938 3.5241768 7.056801 3.7065382 7.045981 5.023943 -3.2093945 -2.2626736 3.9021392 -5.0254016 -0.28584066 -5.6289697 3.643929 -3.8101377 -6.313406 6.5719852 -5.8744535 4.717419 -0.11806995 -0.32096654 3.523342 3.7427876 3.1789062 -0.5187666 -2.1048338 6.128685 15.88292 0.010888873 4.6029625 -0.6098114 0.9328581 -2.344119 -4.533081 -4.8760376 -0.61969686 6.907141 8.041261 -2.3317528 1.1043323 -0.13462196 6.2384124 0.72220606 1.1787155 -0.46153688 11.264876 -10.187249 0.4786008 -9.7259 -1.2616298 5.5835066 2.2045014 2.070354	Roseoflavin(1-) is an organic anion that is the conjugate base of roseoflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a roseoflavin.
53480381	14.754787 31.08833 10.10024 -24.497858 2.8767989 -24.084963 -15.845886 18.701029 -20.556265 20.00338 34.710037 -24.665483 12.181909 -5.1746287 -1.1098857 -14.815516 8.495474 25.950148 -43.23331 4.3903437 -15.308245 -10.3393135 0.5570315 -42.77218 -18.414745 22.473755 2.4669192 40.803814 -23.850101 -24.67542 2.1286764 -18.728405 -10.910272 21.672915 40.428474 24.15517 -10.120316 48.001915 -5.7178807 20.437983 -4.5916224 -29.999012 -8.409287 -16.520288 -39.827835 5.1436777 -3.6964023 12.189208 -6.7286196 20.48741 34.31445 17.122772 26.125994 22.454168 19.841255 -28.640547 0.6798418 -2.4509099 -3.8362362 -17.443344 -3.1855218 -40.91444 4.5353274 52.188335 16.646597 4.2465377 4.9235034 -7.685229 24.460344 -14.676856 5.6036515 -1.9157194 -24.37904 20.135223 -8.124585 8.909596 -14.5742655 30.600708 12.594912 11.136541 -22.61046 -2.7987003 4.3942084 30.41771 6.002744 -1.6822597 12.348019 12.72541 49.044155 -30.802738 8.403525 17.542307 29.2424 -7.6172643 -5.349649 -3.2858791 11.774664 -3.1301973 22.465174 21.904617 23.286665 15.780859 -22.406479 -5.459331 -35.445255 16.842916 5.2015495 -0.49892205 15.509304 36.45515 -18.981104 10.43703 -39.497044 -9.448243 3.6644433 5.6572857 -20.522697 17.861633 26.737373 33.088497 50.387165 8.900103 -15.151936 -0.7837856 26.215088 -67.76385 37.219795 50.958805 -3.7790885 37.685276 43.38175 -25.519201 -19.969007 19.23499 36.607887 -13.051097 16.064978 9.92367 52.551796 11.37185 -20.948399 0.52224636 1.3643308 18.270739 44.232018 -62.889217 -14.651779 46.35669 -37.38929 3.0956194 9.434691 -0.031188712 -36.74069 9.373777 -16.04247 14.594139 19.36387 44.606274 62.41046 -11.007108 -45.904377 13.38669 -21.741135 -25.923557 33.100666 0.66166407 25.321878 37.328228 -23.558807 27.339642 17.523085 34.607597 -2.6211994 6.465956 -9.313336 -0.7709954 56.394886 17.934536 -36.32999 -37.861607 2.619406 7.5323434 -18.99354 4.072506 29.371552 16.4703 -7.112705 0.09460285 19.832512 28.685387 7.3728576 52.715317 -2.2720509 -6.1622777 3.334665 10.8850565 15.653781 21.976185 15.385075 8.471282 -23.284876 -0.54681265 15.581381 12.3770895 12.997833 -21.180824 2.9398189 -5.4732323 6.0372367 4.5043297 -17.017021 0.5764731 20.656826 -35.344437 2.5673394 -5.6043468 -13.786837 -11.753434 40.599495 -13.784792 -16.641659 28.589867 -23.287992 20.642864 -70.39417 10.758983 -26.304165 1.2380762 -21.328632 23.522537 12.489033 12.672872 -15.845289 -23.075167 7.5990157 1.837936 49.152706 -6.369933 -25.570019 -9.957508 -4.436087 -6.070659 12.353639 -13.250204 12.165152 13.496771 0.44994593 -6.453346 -12.749469 38.802643 27.718756 -0.79093605 -2.948783 3.685192 11.102202 -13.018848 28.832457 -29.382452 -27.605268 -15.30027 12.596548 -21.930737 -5.5426946 -18.112501 23.660563 0.1158468 10.019813 -19.564852 30.755913 -16.147024 -18.58876 -9.821332 5.8431296 3.711062 7.3475237 53.933777 -13.074952 -17.945309 30.3073 -14.138028 -17.723284 4.419983 -17.355846 -3.430625 34.29558 19.404707 8.221135 -16.781414 26.435022 22.049845 28.940514 5.9541006 25.853994 -6.599155 19.387976 -19.761742 12.509247 2.7900472 11.235483 18.31461	1,1',2-trilinoleoyl-2'-oleoyl cardiolipin is a cardiolipin in which the phosphatidyl acyl groups at positions 1, 1' and 2 are specified as linoleoyl, while that at position 2' is specified as oleoyl. It derives from a linoleic acid and an oleic acid. It is a conjugate acid of a 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin(2-).
53239788	-3.7246208 30.591602 9.739926 -7.4191985 -5.8101482 -52.90202 1.8630364 1.7607552 25.54682 10.957034 3.5789075 -12.866174 -25.419323 15.295882 8.099247 -2.1678512 16.411037 -15.569099 -64.968346 34.06307 -19.370638 -42.379974 -32.4994 -15.915841 -22.09378 9.446364 8.636793 21.594675 1.6773088 -17.362782 9.549427 -12.622869 2.8976393 25.336258 44.913765 3.3540268 -12.373855 31.213257 -1.6909417 0.06223137 -30.182806 13.398215 -0.6004778 -3.4352639 -13.397165 -1.8752816 -4.041722 20.37968 -10.187583 50.243702 21.71804 -8.383769 22.762615 5.981464 31.116945 4.379666 -4.7768664 29.762516 -11.140464 -9.93395 13.230278 -22.450174 8.750227 29.570492 -16.941338 -4.1753135 18.86174 9.534078 1.51753 -13.991554 -0.48928127 14.817792 -28.65897 9.367972 0.25147086 -11.060677 -38.37618 32.566265 1.9442945 13.002161 -27.567142 -20.080301 -9.411564 9.969228 16.76195 -12.350928 24.262402 10.553182 30.120407 -7.354584 -1.062609 -5.053928 -3.9600618 7.975291 -5.9937515 -1.4290842 19.987665 2.6645856 -2.5824866 -7.9507275 28.579296 -2.6679049 -35.4142 -7.5890174 21.632572 8.001521 -6.6918116 7.426513 3.053567 17.050632 -20.239649 9.653815 6.058652 -4.374025 42.45229 -23.09474 -16.191149 13.565977 27.480215 19.941595 19.054813 12.811001 -38.59321 -8.16289 17.947918 -47.380203 39.619514 29.637909 -30.897333 21.39626 2.7579925 12.430422 -38.499596 41.504272 59.800034 6.34957 11.581214 -5.3795238 49.749157 33.262806 -19.84075 -2.6432908 8.389804 16.417704 55.383595 -31.191708 -19.699099 45.106293 -30.376457 5.7219553 17.995876 15.493273 -29.527071 9.129151 2.5546985 18.816147 52.99204 33.139523 47.777393 -13.717774 -44.30392 -2.4546356 -26.112635 -2.312395 11.846009 -8.929515 73.6238 14.209048 -29.18979 1.9005786 19.414553 27.072193 23.329561 -11.212821 -11.301638 3.3893409 44.781075 38.446686 -12.304127 -6.9720488 -25.69845 -1.21614 -29.99153 5.4200373 9.594183 -3.076097 8.717082 -14.480891 15.235701 1.2312554 21.610588 20.20534 8.203749 12.481601 2.9567492 20.610283 14.6495 5.0188303 6.4930468 3.6656642 -0.28849244 0.13908856 18.803217 36.43984 18.850504 -2.3969426 -1.5071232 -3.2534642 1.433856 22.38985 11.625763 -5.5562634 -20.129023 -9.463486 -7.868391 19.063368 -8.09085 0.11421919 18.287464 -10.758467 -4.1511445 -2.263075 -3.1494899 30.9405 -22.50275 -25.477608 -24.321936 15.62163 5.437726 15.6979265 2.691645 10.811746 3.9550264 1.0944645 0.73449665 -0.5702394 28.492 2.1565685 -37.84455 -22.785837 -4.2389555 -2.8752232 -2.9728277 -4.9622755 28.187618 -0.4155785 -1.8064373 -15.720792 -8.665268 -4.2162223 16.91392 9.049842 -13.737573 16.40715 15.684853 16.840626 3.7540462 -39.3879 -12.778559 11.362852 -18.581926 -18.021473 8.858724 -2.1068692 10.285149 -12.199443 20.504814 9.524679 25.796602 -11.930238 3.912488 6.298091 -3.32456 -0.90326333 43.348354 40.128582 -6.5372896 -20.761953 12.840166 14.675792 1.0332226 -6.247093 4.1339836 2.2231476 27.63665 -24.423676 -19.15878 -6.214481 30.915672 4.7486873 16.362505 -24.009817 50.898087 -10.45613 5.8947573 -45.270473 -9.972301 -12.820192 25.14272 15.823911	Beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo is a branched hexasaccharide corresponding to the complete inner core of the lipopolysaccharide mutant 44/76(Mu-4) of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino hexasaccharide.
25210	-0.77466 2.1274939 -0.7689314 -2.1721053 -0.60647476 -1.7491686 -1.5162935 0.1454452 -2.6457834 1.1272557 4.195693 -2.9001985 1.426468 -1.745258 0.24839354 -2.35282 -0.058522463 -0.9002417 -5.7800407 2.7240844 -2.7709944 -1.6830792 -0.5160528 -3.021025 -2.2768383 1.4849893 0.51928717 3.1100733 -0.6565576 -3.4827728 -0.3060199 -1.8544874 0.38772696 4.403862 2.5790994 1.5561583 -1.2093852 1.8320001 2.0018759 1.8498602 -2.480629 -0.5616311 -1.5089672 -2.2943337 -2.6230474 -1.5328723 0.43553746 -0.99736285 -1.911262 2.3926575 3.120479 0.5972512 1.150506 1.4042279 2.2739751 1.0985941 0.7849884 -0.4768555 -1.7849878 -2.2194417 0.4305498 -1.0554324 1.6431938 2.726233 -1.1894951 1.0372742 2.4642098 1.1268277 0.7510681 0.76948464 0.55709934 3.9017587 -3.9574118 0.32811338 -2.009248 0.29579204 -1.7703481 1.5828761 1.0769775 4.4780164 -2.8277287 -2.045606 -1.6426286 3.023299 2.201719 -2.121678 -0.5977333 0.83885896 4.254822 -0.43802238 -1.2675554 0.0031989142 0.033752024 2.03588 -0.77665883 1.0948973 0.8296637 -1.0916431 -0.10228683 0.6255819 3.7453988 -0.4100592 -1.8642149 -1.4959747 0.3385946 -0.9311097 0.9689929 -1.3148742 -0.744936 3.715498 -1.6789252 -1.5262268 -3.582759 0.014734184 1.2848542 0.3055613 0.8801023 1.0958633 -0.1832512 1.310627 0.9493902 -1.4428086 -1.5473353 0.12268664 0.23620954 -3.9522219 4.0187516 3.215287 -0.30520543 1.8126594 4.1603875 -1.6410041 -2.8297818 4.120588 1.9544554 -1.4073757 -0.93813914 0.555203 4.8961287 0.6587387 -0.2919275 -1.0145471 -0.05872056 1.4808208 3.6013 -4.623551 -1.9766957 3.7448578 -2.6112397 0.13565561 0.8868487 0.677826 -1.4496704 1.4171042 -0.32158065 0.8886694 3.144578 2.0698893 1.8034544 -2.6202302 -3.3867145 -1.1157341 -1.002322 -1.6060658 2.38618 -2.6732988 5.336486 3.1640203 -2.994418 0.41664502 -1.1154009 1.8344054 0.9052922 -0.12505229 0.88768303 -1.936419 3.544223 1.5163348 -2.6698587 -4.1955204 1.7488542 -0.39882788 -1.8376034 0.7110931 1.41725 1.5682908 -2.428667 0.70297146 1.596883 1.2912025 2.5964525 3.2903695 0.902962 -1.203111 -0.8644417 0.941016 2.892829 0.40189964 2.055899 -0.23693424 -1.5793334 -1.0607808 1.5476604 2.190703 -0.11955728 -1.5514524 0.15019967 0.86424536 0.57253325 1.3880519 -0.64913213 1.3445812 1.2728636 -1.5533493 2.1953213 1.5290129 -2.650096 1.3485755 2.160568 1.8971349 2.194816 -0.7286498 -1.3375062 1.6562091 -4.3579125 1.1157387 -0.63167 -1.0235642 -2.040402 1.7884097 0.47476906 2.7642312 -2.5609584 -1.5574561 1.4249533 1.0720756 2.5324805 -0.23928192 -0.64343786 0.017699026 1.7068815 0.65115356 0.08769779 -0.46375853 -0.38051385 -1.3345712 0.620854 -1.1633241 -2.0363445 0.9640378 2.1661646 0.106369205 1.553916 1.5499063 -0.72358894 1.3288963 1.9783019 -1.8829108 0.6261602 -0.96231717 0.11824459 -1.8172407 -0.46490014 -0.15672292 1.3216467 -0.13475013 1.0052093 1.8475419 2.8160224 -1.0895725 -2.3403406 -0.59771067 1.196212 1.0045022 2.7232828 -1.11238 0.21756986 0.36149138 0.7739251 -0.49385923 -2.0844076 -1.5668577 -1.7481756 0.8271718 3.7563617 0.08873075 -0.27454248 0.64698267 0.9895112 -1.4582471 3.2982113 -0.9126723 1.2818458 -2.1504664 1.1698489 -2.6669762 0.9577601 2.203622 0.87032443 2.3239973	Chlormerodrin is urea in which one of the hydrogens is substituted by a 3-chloromercury-2-methoxyprop-1-yl group. It was formerly used as a diuretic, but more potent and less toxic drugs are now available. Its radiolabelled ((197)Hg, (203)Hg) forms were used in diagnostic aids in renal imaging and brain scans. It has a role as a diuretic and a diagnostic agent. It is an organomercury compound and a member of ureas.
12998487	0.15350768 0.085550755 -1.2807949 2.734109 -5.6522446 -3.4774375 1.6519624 -0.7860284 -1.6444569 8.18988 0.18503769 -2.5102153 2.802127 0.2822443 -0.5553304 0.090875514 5.4501243 -1.4488517 -6.2607574 2.080597 -3.0294018 -2.7515614 -0.4074036 -4.09177 -5.3118157 1.6130964 0.001415059 4.390721 -2.2125428 -4.2457566 -4.441281 2.828736 2.1015472 7.6192446 1.5537194 1.4403355 1.9600503 2.9465191 0.9463093 6.0430408 -2.600645 -1.2538575 2.0412514 -0.05519647 -3.6517725 0.6432668 2.8150811 -3.4974136 -6.5382147 -2.4010456 6.4999714 1.9768584 2.753299 2.3898714 4.8731637 9.131254 -1.1511753 2.98742 1.3770095 -3.7587101 4.720108 -6.163724 2.3993218 7.315337 -1.2108516 1.1502341 2.90095 0.7186509 1.7294807 1.4933257 2.9728804 3.1792593 -7.969117 0.7921615 -2.5990887 -2.078454 0.6949785 -1.3424604 4.1112 -0.49913093 -0.3046612 -1.3155727 0.9085219 3.628962 1.1874648 -2.6290567 2.1523292 5.738445 3.4147582 2.1991827 -0.68604195 -3.90149 0.25082457 3.3607128 -3.788869 1.3800069 4.9866295 -2.5443006 -0.6738764 3.5083425 6.1883855 1.2408013 -1.1029602 0.43974903 -2.0286736 0.012476645 -2.6931884 6.187577 1.647137 7.726719 -2.1665642 1.5728115 -4.0628133 -4.680396 -2.7847774 2.6934428 -1.4713457 0.9543308 1.3145379 1.5913181 -0.32736146 -3.1307535 -2.3633409 -3.6371403 -1.7188414 -0.124932155 4.4766583 4.0633154 -1.0016409 6.8729467 0.7685879 -2.8793206 -5.2141504 1.6133554 3.902582 0.030175984 0.47982913 1.1596947 5.268541 -3.5993006 -3.4920735 2.9729562 4.210875 3.0458574 4.8898983 -7.818037 -4.507132 3.8782496 -2.4682143 0.31585112 -3.0883145 -6.896207 -0.3859988 4.3122034 2.1252685 3.0861068 2.6751304 3.8305578 1.6007373 3.4010365 0.5532504 1.0011133 -3.8330097 1.3107312 -5.2122784 -0.9078331 8.185213 4.879829 -1.2765074 -3.4833014 1.6344224 2.1902978 3.3101048 0.71956855 3.3432703 -4.377635 9.401567 2.964623 -3.3604636 1.1501545 1.3757915 -0.24105369 -1.0809157 -1.4227369 2.077901 1.8545653 -6.0790358 1.2721252 3.3045838 -1.7862378 6.476702 1.7515097 4.092675 -3.4361506 3.193672 3.8444457 4.9730077 -1.2777287 1.6444283 -0.47788712 -3.983804 1.100619 3.1909935 1.8873957 -0.9840664 -4.0276957 2.095395 -2.435116 3.3549373 0.6022873 2.887796 4.7378983 2.7150927 2.9188344 7.5572524 4.4565134 -5.2185435 2.4470782 5.0489388 2.2338042 0.5479691 -3.0477586 -2.2566893 1.1750985 -6.811505 -5.658181 -2.1146512 2.138839 1.9247423 1.9666004 5.190858 7.334138 -0.8539786 -0.47492415 1.3732762 4.8488326 -0.9836694 -0.62038445 -3.0977023 -4.632349 1.6847286 2.407045 0.11522369 2.0660694 -2.917492 -2.625183 0.4685542 -1.9549867 -4.7034187 -1.2150493 3.2153544 4.47546 2.6769755 6.046555 -3.2939563 1.446733 1.2094567 -1.9554881 1.1638538 1.2972419 -0.22030091 -0.068770826 -2.508633 -4.0721793 0.6863892 -3.2301042 5.80954 -0.31017798 2.898394 -3.0700417 -2.272903 2.3447285 1.3640512 3.566993 4.82723 -2.2682915 -4.8792157 2.7579465 -3.4467325 -1.7680467 -5.236166 -0.8966787 -5.0884433 -2.8647692 1.6833228 -1.6725488 -1.038878 -1.0955698 0.2812575 4.9719334 7.810335 -2.8881447 4.076994 -2.1349 -2.2703042 -4.77523 -0.3811993 8.543817 10.144539 -0.641292	Succinic acid-d4 is a deuterated compound that is succinic acid in which the four methylene hydrogens are replaced by deuterium. It is a deuterated compound, an alpha,omega-dicarboxylic acid and a C4-dicarboxylic acid.
121596196	-13.446637 29.189325 0.53330576 2.5503414 8.109737 -107.94163 4.066349 10.564263 42.58399 19.285967 20.627577 -30.37654 -40.849754 28.569933 39.552967 -28.415792 5.603453 -30.019245 -101.92459 56.829964 -52.220478 -55.907417 -33.561554 -29.610415 -30.597708 0.4887662 4.0785203 30.873884 -21.40725 -15.494477 -9.575103 -0.5827015 9.18235 54.103268 52.437595 18.854675 -23.167189 50.059265 3.3472366 -6.7655697 -38.295715 19.533823 3.8609083 16.438929 -24.986162 -3.374351 16.905369 4.2917213 -18.06196 85.545135 29.194214 8.222966 50.986618 25.915672 44.49366 22.073322 -36.271214 37.738594 -25.297794 -16.207838 30.203419 -25.390497 -1.9950849 17.175858 -45.792126 7.1123333 22.763075 19.490963 11.567247 -16.933249 14.937125 1.6740786 -28.472141 14.625126 -9.13656 -43.016724 -79.96852 61.53553 24.034258 38.078148 -20.073498 -41.28036 -20.284098 22.760378 18.115347 -20.185205 -1.4813553 21.609768 38.50058 -8.426093 -3.19567 -11.178083 -22.389627 24.841217 -7.349392 -16.260752 58.210808 -13.813523 -5.154919 -1.9707742 4.1903577 0.87392277 -64.72496 8.2655115 35.252827 14.0769 -20.804533 -19.00221 12.8209715 17.446789 -67.538765 21.731909 19.205084 -13.689528 48.82937 -26.530687 -8.671352 28.782038 28.95498 57.887257 49.779205 13.034004 -53.278316 -47.773464 46.654415 -67.7339 79.73382 19.885077 -44.580853 32.83268 6.4966674 0.45203784 -37.235214 69.6665 72.79685 15.343768 39.431267 -28.13084 52.289234 51.36986 -37.629383 -8.802312 10.682758 11.309674 104.18747 -26.517052 -39.433796 66.3108 -35.000664 0.96742743 48.8876 -9.968947 -6.35148 -8.650026 0.3854349 30.61973 69.914185 21.084982 66.85557 -11.054644 -64.20683 3.3449407 -47.800076 19.64694 21.863604 -19.271826 109.92762 25.94957 -58.686794 -18.002863 48.559303 42.046043 42.30861 -8.82227 -10.460773 10.642947 68.717896 60.79106 -16.863113 -9.321761 -34.575756 37.401676 -48.48214 2.6694236 13.172964 9.736392 5.968898 -23.230198 22.007114 -1.3276099 39.750072 32.49154 30.54096 35.590656 -3.9875875 4.051035 33.66171 5.61517 -1.8295394 -1.7767335 -18.218864 -39.196865 45.30611 67.34661 25.31939 13.159306 -7.1248794 10.663456 8.587457 49.772255 -12.64743 -7.974939 -33.268852 -7.7381873 1.6319602 29.22866 -5.880255 -17.165813 1.4752371 -26.067093 -25.726336 -11.23859 -26.725946 34.098816 -13.18144 -52.10849 -25.450565 29.306469 25.22113 22.737492 0.20799673 41.728905 11.285844 12.252247 -7.779678 8.26526 46.88269 0.4796347 -65.48897 -26.367401 -8.05941 -13.66568 -8.87233 0.5677547 13.331502 6.3482594 35.419765 -41.076374 -23.046774 -14.142529 9.267643 25.760874 -11.308808 20.09568 -2.1071167 26.74208 8.103666 -61.321316 -15.848792 9.218908 -16.739634 -26.751804 20.29204 5.667539 -0.35722485 -36.887768 20.854893 29.786959 30.064852 10.273476 7.231368 -6.067398 7.4989004 32.95276 76.23757 37.15089 -1.7499187 -31.226076 41.70548 9.596074 -18.893002 -20.48449 2.9955351 25.545818 63.285736 -51.660255 1.427058 -17.569874 64.68913 16.07946 49.798218 -43.49089 76.145905 -16.098888 9.264557 -53.905956 -17.081367 -20.839254 51.982887 17.391731	Alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(3S,6S)-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-O-pNp is an amino octasaccharide comprising three D-GlcNS(6S) residues, one D-GlcNS(6S) residue, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is an amino octasaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.
23661417	5.540538 4.366863 -2.7885487 -2.7035556 -5.0447693 -1.729711 -4.591403 0.2931096 -0.74975383 7.83314 5.7862124 -3.9423342 2.1003501 9.301325 2.191072 -0.7404064 9.539444 -2.7202296 -6.0137405 3.5787752 -3.0766902 -6.9559436 -7.772136 -2.6914306 -4.817713 0.27409223 1.3601403 12.490781 -0.41808507 -4.005165 0.28537345 -0.47522202 -1.0255368 4.2141337 7.80887 0.2535606 0.17704663 4.1768236 -2.6114273 0.7596298 -2.569439 2.109543 9.080939 -2.4878643 -1.0933626 -2.4699624 2.1427877 -3.1505535 -2.0110652 3.28004 6.6713986 -4.1297436 3.7225313 2.45835 2.7629094 5.457932 -0.7800603 2.8610325 -1.2560133 -0.5410125 4.811446 -3.887338 -2.9442513 8.69754 -3.2321484 0.38174978 2.0852318 2.4173257 1.8955646 -1.2410113 0.6487835 3.069482 -5.125321 -2.3362432 3.0740767 -2.793351 -2.911936 5.241915 5.4407115 2.614108 -3.9849393 -1.5528002 -0.658086 7.0002856 3.1304166 -4.9813476 1.865899 -4.6260285 9.167382 -3.4636204 0.89203393 1.0801185 -0.9770168 3.3631296 -3.5312436 3.4283857 0.9278239 -0.14026189 -3.47375 -1.9702835 3.27273 -8.204339 -6.471276 -0.42264348 1.9928261 2.5035253 -4.5508103 -5.375835 -1.5085528 5.1017947 -4.2290134 1.7297456 -0.38452423 -0.49783653 3.301806 -5.0630913 -0.5282189 -0.49258438 5.687701 6.3760314 1.5550176 2.2333515 1.1723994 -1.4913692 5.7057786 -8.886243 6.657839 3.0733204 -1.7357193 7.306224 3.6949463 1.2282653 -10.838495 2.920023 7.7246165 2.0750654 2.5691533 4.074199 9.9962435 7.520115 -4.3029356 -1.4681273 -0.9712822 5.290881 1.6583358 -8.466992 -3.8693314 3.3667932 -5.8548765 0.7518969 -5.5858517 -1.6575024 -7.95424 2.975106 4.7939434 -2.7558894 3.900058 5.477156 4.906115 -4.401938 -6.2578382 2.0639436 -4.5400586 -4.774509 -6.3024 -1.2899938 3.5741582 3.6603544 -5.1030903 -1.9866056 -1.3974373 4.4566755 1.1728969 1.9653194 -2.5007377 -3.0078228 2.042389 7.707619 -0.7428314 1.5004585 0.98651445 3.7277358 -5.198637 -0.35281187 4.790259 -1.2290854 -6.6486363 1.4278214 0.91769344 2.1639147 5.9808426 5.613924 4.299691 -3.8820581 0.095576316 1.3699365 6.444272 -0.7882272 2.4196942 3.6790872 2.2526524 -1.6412885 4.550364 5.5080094 0.85251224 0.9031728 3.908382 -2.414762 2.358141 4.561262 -0.12704799 0.9396571 -1.8454425 -4.9835114 3.6576073 1.4841839 0.47462198 -3.8162935 1.1058643 0.54076827 3.4762359 0.6792445 -4.107265 1.2490842 -4.3929863 -2.2553403 -1.5540433 0.44766754 -1.586861 2.997522 1.1170974 0.44042647 2.8118415 -4.862986 2.866841 3.204466 1.891437 -1.4682149 -1.4178475 -7.511524 -2.4716735 -0.059221536 -2.533947 0.004138708 -5.1574397 -1.949986 1.0380132 3.6354625 -2.6773226 -2.397967 1.3945044 3.5788229 -0.88481295 1.6190732 0.78030646 3.365579 5.7083683 -3.5869167 1.0730928 -1.0049348 -5.677241 -0.76856464 -5.178626 -2.585819 -7.1267786 -1.7488909 2.0760183 -0.087385595 3.4482837 -0.6399601 -2.5426786 -0.23214085 -1.3702334 7.61505 1.717826 -4.8543754 -0.5197374 2.3337142 -0.95244753 -4.6591144 -11.449282 0.27317718 -3.3714237 0.49631345 0.56619287 -5.832364 -6.21721 -0.05412714 5.961248 3.4142773 3.091586 -0.53442216 8.258107 2.6475003 -2.826342 -8.7199955 2.7764008 -1.884698 -0.47110748 5.251128	Gibberosin L is a diterpenoid of the xeniaphyllane type isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid and a ketone.
123131507	0.78489196 1.7380508 1.9657595 -4.691426 1.789363 -5.283087 -0.9883884 2.5759687 -3.760689 2.8545961 3.5888758 -5.754669 0.76175386 -1.0804385 -0.26439705 -2.45634 -1.6161398 0.18345389 -4.8950796 1.4703864 -5.9033494 -3.7868145 -2.7900133 -8.734285 -1.9644718 6.0331855 1.9445559 5.4550858 -3.3228664 -4.9948535 -1.3126578 -3.6453836 -0.381929 5.0608106 4.536776 3.0755692 -4.489979 7.214308 -0.0800049 7.215687 -1.5777177 -5.182914 0.17193699 1.7647268 -5.8231215 -0.10299789 -0.09955779 1.342251 -1.4082476 4.1610074 5.0214167 1.0236714 3.0622451 4.0880003 4.862359 -3.2724133 2.6279683 0.74876493 -0.59211606 -1.2727903 -1.5923674 -5.554504 2.2507358 6.5513325 0.32806513 0.9141409 -0.057522893 0.6680652 -0.5564242 -1.387282 0.65281403 0.72719073 -4.1645517 2.0388646 -2.7491796 -0.35709128 -2.436589 -0.13567322 -0.4827103 0.76626563 -5.5531435 -1.4747977 -1.4525542 4.4548283 1.9316922 -2.1415539 -0.09246656 2.916308 3.9319344 -0.63362414 0.05058819 3.838459 1.6117725 1.3091661 -0.6245746 -0.8119174 -0.088268265 -1.2519897 0.9339375 4.002235 2.269281 3.5378036 -2.135688 -0.5524809 -3.6450706 0.8910891 0.085936025 1.1697552 1.2863834 6.251734 -3.9437957 0.827082 -4.634887 0.05356136 0.38316065 -2.7281377 0.79276675 2.0097885 4.3324904 5.407259 5.5019064 2.2758594 -3.5435417 -1.1676713 2.3367748 -6.7286973 6.2129006 6.1899953 -0.74324256 2.2237844 6.824289 -2.3312745 -3.0490158 4.349203 2.5010285 -1.090219 0.8431997 -0.014232382 8.308221 -0.3883332 -2.7883482 -0.34809455 1.64411 5.412187 7.5477414 -6.6272054 -1.725921 5.6876197 -4.352523 0.78825974 0.77696097 0.44586957 -3.5302322 1.3995366 -2.2995374 0.12974706 2.8557694 4.370489 7.0617747 -1.0428424 -7.3935637 1.9761589 -3.0142696 -5.4160285 3.7813656 -1.8879851 4.1415486 5.921348 -3.5204997 3.1550088 0.112299114 4.333571 -0.8290483 1.0414819 -0.06498387 -2.1061795 8.572398 4.743746 -7.2165117 -9.3188305 3.8078098 -0.3420236 -2.4926522 1.4627411 4.2241054 2.255916 -2.956547 -0.7182324 3.5504575 5.7864475 4.4425054 6.8655863 -1.0497599 -1.9668877 -2.8429146 1.6407892 -0.2953703 2.7464018 3.390072 -1.2285016 -4.5442386 -2.0960622 2.2465916 3.5035024 -0.91314924 -4.2334876 1.9834813 1.1256716 2.105711 0.9993037 -2.9348192 -0.08796925 2.0032532 -3.021946 2.328353 1.0305172 -6.0918894 -0.42867002 3.4964514 -1.4696585 -1.2560712 3.0354333 -3.285379 2.3779173 -10.711414 0.61072147 -1.3206038 0.030143626 -4.0228004 4.335621 -0.14441778 2.1565552 -5.1114583 -2.520654 1.1679242 0.47336107 5.461104 -0.26262882 -0.6550722 1.6351572 1.9372911 -0.53161293 1.8054429 -2.3209193 2.1239233 -0.041195378 2.728913 -1.9567157 -3.1062505 3.504544 4.225944 0.7606602 -0.6091979 2.8379724 -1.0633061 -1.1841998 5.2390885 -6.0250435 -2.074034 -1.7180698 2.2484112 -3.5407145 -1.9360915 -2.981695 2.3086967 1.2011646 3.1217194 -1.203174 6.931162 -1.5867577 -2.441231 -1.6507277 3.835085 4.738924 3.4755414 2.5636199 -0.021713316 -2.0036259 1.5221317 -3.9000602 -3.3634098 -1.9823239 -2.9551811 -0.022108644 5.8058786 2.0561876 1.1709911 0.25842708 3.4391177 1.9558741 8.341081 1.81243 3.1875925 -1.5798639 0.4673264 -4.252764 1.4513303 0.311006 4.6614604 1.2845576	N-hydroxy-L-hexahomomethioninate is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-hexahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxyhexahomomethioninate. It is a conjugate base of a N-hydroxy-L-hexahomomethionine.
6318	-1.6964595 2.8922546 -2.0795941 -1.3211694 0.4415859 -4.0703454 -3.8429515 1.6410173 -1.6314175 0.16079116 2.0912576 -2.5871634 0.25198328 1.9233178 1.1692681 0.13582897 0.96647286 0.6220368 -4.873427 2.6782448 -2.6003072 -1.752221 0.5320737 -3.8401432 0.87888837 -0.5579689 -1.1272731 3.0765824 -0.98610574 -2.7723205 -1.1699188 -1.5185727 2.8263931 2.7113905 -0.30234 3.7171226 1.8699949 0.7790654 0.5634936 0.72912425 -2.0990067 1.4407635 1.3570172 -2.6246526 -1.4982189 -1.4629172 3.601438 -2.2759943 -1.6719623 1.7367185 3.3038137 0.6513897 2.1859913 1.7234274 0.15503961 0.020613939 -2.500165 -2.735999 -2.0324285 0.31443027 -0.019695848 -0.18327683 -0.060880423 1.1975453 -1.6779602 1.8016477 0.31051022 0.68918544 -0.90451854 1.5861729 1.2939136 2.1507037 -0.14101267 -0.024432689 -1.3538058 -1.0706756 -1.6553687 1.5998641 3.2492154 3.4678931 1.2841508 -2.5651033 0.48555052 -0.66821384 -0.7494968 -1.2053646 -0.3159243 0.38752535 2.9917564 -0.10956673 -0.636156 -3.1780877 0.30022722 1.9820623 0.6847098 0.83457094 -0.48094386 -0.60360634 -4.401589 -0.43039083 -0.8347679 -1.4500899 -3.074325 -1.6368324 1.4599112 0.38719267 -0.66899234 -1.5385299 0.19916257 1.2524729 -0.46358758 -2.8347828 -1.954427 -2.0495563 2.408833 -1.6645176 2.8813062 1.835328 -0.35951436 2.3103476 0.11825004 -1.9756228 -2.0367014 -1.2959795 2.7036052 -1.2512349 2.1832566 2.45812 0.07505651 0.5339991 2.4123178 0.7955789 -4.483794 1.9473213 2.8670855 1.9899007 -1.2929757 -1.7779609 1.9428709 2.0779092 -0.1959175 -0.15561828 0.0032792091 0.6557246 4.3105803 -4.5272884 -1.6301831 1.7969822 -2.9952075 0.93396163 3.605155 -2.6630673 -3.984863 0.6551411 0.82703286 -0.020224303 3.1248517 -0.5171193 -0.053621605 -2.6987674 -0.54753643 -1.1417987 -1.7248063 -0.933223 1.9995996 -2.55812 6.136939 2.0159562 -2.725024 -1.3695973 -0.11210153 -0.9489629 3.4825315 -0.74343395 1.7023548 -1.8113375 2.719144 -0.32881945 -2.649969 -0.2535267 3.9360554 -0.40276405 -3.1710787 -0.5451706 2.082391 0.8427193 -4.022042 0.9421307 -1.0073963 -0.13375646 4.9851103 -0.78625745 0.03651627 -0.82425654 -3.030285 -1.0665475 2.546155 -0.7700251 -0.552604 -1.4030483 -0.4041446 -4.63638 0.79135877 1.8815911 0.50222313 0.8114476 1.1395504 -1.2035905 3.3526077 1.5537156 -1.5134504 3.832364 1.4953278 0.06981487 3.6387298 0.40433884 -2.3366528 0.14836065 0.47521392 -1.4815311 1.7266076 -3.2917256 -4.3646 -0.6684474 -2.9160461 0.75964254 1.8894215 -1.3242372 0.944155 -1.2251906 1.6317331 4.7401667 0.60479814 -1.0550272 -1.0662669 0.2646672 -0.5132589 0.43202752 -0.72284025 0.31933123 -0.110259384 -2.1904933 -1.3429672 1.7564613 -1.8115656 -2.587279 2.9217095 0.7800439 -3.075812 0.6477012 1.9356579 2.6735072 1.4533557 -0.9859961 -2.6104476 -0.41479087 2.3498268 -0.98973197 0.67237073 -3.0941303 -1.0677346 -0.6277616 -2.3659756 1.5791323 -3.6333697 -1.3464588 -0.29719472 0.42474598 0.3466174 1.2432222 0.8693909 -0.80075026 0.86462426 4.323242 4.86081 -2.6140149 0.94683 3.0289717 -1.2554269 0.2630979 -3.9309552 -2.894709 -0.84598136 2.8772216 0.36662775 -0.78841245 2.0508785 -0.75706214 1.3680186 -0.791069 1.5024301 0.9998681 2.3019333 -2.1275895 1.2873795 -1.3150096 1.2713048 0.6672654 1.3754086 2.5139103	4-chlorobenzoic acid is a monochlorobenzoic acid carrying a chloro substituent at position 4. It has a role as a bacterial xenobiotic metabolite. It derives from a benzoic acid. It is a conjugate acid of a 4-chlorobenzoate.
5533	0.8931658 9.157802 -4.288792 -4.7163424 2.0391521 -4.5134306 -14.078841 6.0342865 -5.485229 2.5302446 7.5283785 -8.799585 -2.6896603 11.569566 -0.34382737 -2.3252041 5.9496236 3.611446 -8.638843 5.5879707 -6.689975 4.440067 -6.4638543 -8.910793 0.3598216 -1.1870216 -0.77507955 9.276871 -5.1307235 -5.1823564 -1.1574059 -0.31172463 2.1365156 5.6204505 -0.41324198 3.0994315 6.7153916 3.014174 -1.6069378 -3.3452096 -4.836447 -1.9747456 4.791883 -1.8407408 -6.2067847 -0.9323823 8.365117 -8.271979 -0.36815766 -1.1599995 7.053922 1.4518783 3.6218185 0.48423207 -5.6720123 -0.37400597 -4.5593777 -6.10302 -7.3421407 -1.7096679 3.203908 -1.6215224 -0.57826245 5.4261622 -1.1074884 1.9992588 -2.9742298 -0.34866738 -0.6397384 4.664764 0.9140935 1.111914 -0.95587873 0.22110373 -2.3469226 -0.652609 1.0591693 9.730621 9.594283 8.952216 -0.79003143 -6.571503 2.659472 3.656567 -1.3050483 -4.342587 3.9589114 1.5937371 13.271557 -6.4996333 -2.840095 -6.995472 0.16905409 0.08555384 -4.0891366 4.8254046 -5.7052245 -0.91596407 -6.51849 4.939233 -2.9891963 -3.882044 -7.647982 -1.4544444 1.6883485 3.0196419 2.3776386 -3.1568444 -1.0564165 6.5660257 -1.3577286 -4.1840906 -4.682881 -3.7057176 10.097664 -5.365941 0.858319 2.9696198 2.8500347 6.908694 0.98917145 -3.5965896 -7.3059464 1.5557388 6.791721 -6.9098115 8.600713 7.8340354 4.0880923 4.7825074 6.396075 -1.9044578 -12.80555 6.819558 10.6694355 2.4282181 0.68122816 -1.5842193 2.1378324 5.597357 -1.7724051 0.594534 4.352986 4.115165 10.128389 -5.14829 -6.2790337 8.700085 -6.696922 1.4248263 10.07894 -5.395839 -7.3061233 0.19131687 -3.4505658 -0.09038626 3.1472473 2.4523673 3.7033195 -5.719184 -2.0993161 -3.5254803 -13.645756 -3.448046 2.5320406 -8.591598 15.586474 4.8582225 -2.9898462 -1.8575026 -1.521392 -4.881437 9.351671 -3.111684 4.961413 -3.4185214 2.919372 -0.5644572 -8.358304 1.2302058 9.250428 1.0377226 -3.9728796 -1.0385436 6.4018073 0.49469793 -4.800743 5.1468744 -2.9157586 1.669709 12.600948 -3.2513304 0.5989059 -2.7996342 -6.502381 -1.2216271 -1.0297179 -2.4733071 0.058997307 1.0904447 5.874694 -8.926822 0.1318003 0.86691093 2.807778 4.825957 3.3212178 -5.1444187 5.5918064 4.1504164 0.33863312 5.6811852 4.628322 5.206889 6.803232 0.43419313 -0.720116 -0.46640435 -5.566105 -0.89575773 6.4842677 -13.623806 -7.644723 -7.412457 -9.11035 -1.186424 3.8619301 -7.32138 1.4109219 -2.7079518 0.54631823 5.6491313 3.437485 -0.7234118 -1.6064641 1.0606413 -1.0022844 2.9226925 1.3653737 0.08884756 1.3162134 -11.386111 -8.789583 0.4310731 -3.807094 -2.483893 6.2361355 1.8751036 -8.247514 2.769189 8.653346 7.492143 10.045734 -2.3992531 -7.521433 0.6490755 4.48496 -5.826224 -0.84473926 -9.572064 -1.1285601 -1.0887271 -7.267925 6.0117598 -6.773214 -2.7408555 -5.308711 -0.456349 1.9564569 6.414694 1.3030043 -2.8571448 0.38737503 7.8973193 13.6447 -5.9546413 -0.8490351 1.5849032 -6.8615336 -2.4329276 -9.930496 -6.346468 -7.1869826 4.212111 3.4077072 -1.1570245 3.967528 -3.09482 2.06362 -0.99634373 0.6604807 0.483418 9.661633 -5.613644 4.2281723 -5.8458858 1.5009745 2.3356009 -0.52669317 3.3830202	Trazodone is an N-arylpiperazine in which one nitrogen is substituted by a 3-chlorophenyl group, while the other is substituted by a 3-(3-oxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)propyl group. It has a role as an antidepressant, a sedative, an adrenergic antagonist, a H1-receptor antagonist, a serotonin uptake inhibitor and an anxiolytic drug. It is a N-alkylpiperazine, a N-arylpiperazine, a triazolopyridine and a member of monochlorobenzenes.
124079408	-2.038739 3.4295664 -1.3509294 -5.7709384 -2.3811681 -9.509733 -7.479452 0.92067087 -3.9169006 3.8220427 12.146685 -9.892388 5.0270495 11.681028 7.3694286 -2.809486 4.95089 -0.4232118 -13.672871 4.2437243 -1.660209 -5.6251273 1.2692882 -10.186126 -2.1742792 -2.548137 2.2409606 13.6610565 -3.5386941 -3.25454 0.2628309 -2.3220656 4.1195583 3.1468234 3.4109788 6.330244 2.7158592 2.8302171 1.9306082 -0.85231274 1.008009 1.6514045 -1.2423855 -9.265953 1.7734106 -3.4745393 7.0665317 -5.788115 1.1420364 4.6141953 8.4359 -1.8891822 3.6928031 6.3469644 0.31836063 0.7188355 -6.4758043 -4.632667 -3.4660363 -2.7283921 -2.0623798 -1.6350081 -3.07701 4.8930635 -1.7103703 0.34433818 2.3941176 -0.13112879 1.6847416 2.2980144 4.771724 0.4539922 -5.100812 1.3184036 -3.9276025 -3.1463318 -10.309451 9.78915 9.748101 7.125822 -1.164561 -5.2666087 -1.769932 0.66418755 2.1036835 -2.4549115 -4.060523 -4.5063477 9.835151 -2.3358512 -3.0924814 -4.5336423 3.9714031 0.22454245 1.8916955 1.697286 4.026226 -0.49956328 -4.746986 -0.82240003 2.2652996 -8.082501 -8.224174 -4.356696 0.95002717 3.8620374 0.1715026 -6.7182527 4.0906973 0.5536392 -3.1652138 -2.3598883 -8.031016 -3.5819366 6.1841435 -4.436976 1.7538211 3.0432758 2.6505475 8.122266 6.124845 -1.2956682 0.941478 -1.0165669 7.99247 -11.445501 7.008915 7.243322 -4.374661 3.2326164 4.5711503 -0.1168216 -12.433406 2.769565 10.094024 4.930215 -1.9050121 -3.318459 8.799842 9.228476 -4.5373564 -0.72705317 -4.253849 4.6660175 10.056336 -14.852105 -2.630545 1.1457908 -7.099107 2.0555673 4.989769 -2.9878826 -16.28393 4.6138887 -0.4357117 1.7740699 5.152248 2.5405946 4.816893 -8.987013 -7.728686 1.3966352 -0.19531783 -4.7791348 9.846174 -3.3209226 8.370535 8.9968 -5.3338523 -3.391566 1.6969746 6.0467005 5.6354294 0.42351615 0.69562984 -2.3832371 7.907768 4.212779 -5.644769 -0.34535965 6.293996 -2.2707543 -9.702493 -4.4274693 4.466015 -2.3957942 -9.272952 2.7279263 -0.86160123 1.7214587 4.3319798 1.4860525 3.1758645 -0.87143123 -3.286399 0.6958178 7.3732986 -4.2203465 1.3501867 0.72756964 2.398025 -6.210987 3.0272825 3.8909657 -0.8410003 -1.1773902 0.68321276 -3.8062956 6.8783903 2.160576 -4.0641494 6.7892437 2.743726 -3.195098 6.1073413 0.5058359 0.70258373 2.8314779 1.5849313 -1.7024009 3.5377686 -3.2698448 -9.328035 1.2965617 -8.449282 2.138785 6.200529 -1.7281854 1.0893614 -2.9474678 4.171209 10.496653 0.4933172 -5.018029 -1.334235 -0.5446318 -3.7732232 -1.8439605 -1.8364452 -3.6683106 0.20016986 -2.1952271 -2.055678 -2.0552392 0.6093528 0.21902272 2.031679 1.0909187 -3.7504373 3.6268263 0.03639751 5.8128037 4.205989 0.29661337 -4.24247 -3.564367 3.4703863 -5.114523 0.9148714 -6.605944 -1.3002623 -8.659902 -6.3841276 3.0365317 -7.1403537 3.6033733 0.14183265 3.7239158 0.9873966 3.2447352 1.4711329 -4.5778084 2.9563723 10.763706 6.593398 -2.3047495 4.1048713 7.7374625 3.7772474 -0.53174293 -12.865468 -1.3794239 -8.494324 6.4402094 5.52842 -3.8506658 5.836033 0.25173077 7.0796046 1.9480629 3.4078085 2.955362 6.7542396 -2.39821 1.974081 -5.0928116 1.2365401 0.3763487 3.3364182 5.8740945	4'-O-methylxanthohumol(1-) is a phenolate anion that is the conjugate base of 4'-O-methylxanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4'-O-methylxanthohumol.
71627205	0.6544908 9.60506 -7.2148247 -3.3443584 -3.8382547 -6.385765 -12.528449 7.1568584 -0.9085961 4.555317 10.68175 -12.612335 0.1714256 19.939734 2.9696932 -5.692543 12.009802 1.148132 -16.291769 6.1692314 -7.745799 -5.338448 -4.376897 -7.267397 -1.9977272 -4.1972866 0.16071028 12.182435 -3.3511808 -7.2931147 -0.67718536 -2.985035 5.6218877 9.20789 3.0135324 5.986395 6.706899 5.2000084 -0.6074144 -2.6194575 -1.2181715 2.3192892 5.3373933 -9.91775 -2.5533907 -3.1196814 10.224953 -7.294529 1.7561054 1.7235184 9.637403 -1.0926219 6.144761 9.475436 -5.9746175 2.7767935 -5.740053 -8.78924 -6.0488935 -3.2303784 1.0054911 0.34134385 -3.7162218 5.9737196 -3.2909775 0.3111126 2.3630805 3.2430809 -0.058720455 5.8098564 2.7124038 -1.392867 -1.5149596 -0.87582153 -2.8580163 -4.672867 -4.7522793 13.661826 16.568409 12.366176 3.0203402 -7.7011724 1.838011 5.0935946 -0.5376946 -3.655748 -0.034869105 -1.6193972 14.907398 -7.490451 -6.328413 -7.2557755 0.81175184 -0.7712174 -1.1321325 5.505528 1.9989233 -0.6439574 -8.036212 3.1649816 -2.1781762 -11.083619 -10.595752 -0.424451 1.9320041 5.1200085 3.6595144 -4.751863 0.28068173 3.5403366 -5.4175887 -1.311948 -4.905374 -6.07027 8.804807 -7.014513 0.80001503 0.60056347 4.6216664 12.726817 4.9188476 -3.1202948 -9.423736 -2.3503408 9.822971 -9.726731 12.716379 6.9682336 -2.0059917 5.8958178 8.835751 -1.7964642 -17.159916 3.8527167 18.218452 4.755421 0.6498478 -2.6829748 5.893279 13.310025 -4.0791516 -2.314447 -0.18703568 8.684331 13.511712 -9.360056 -7.431199 7.7356696 -10.518842 -0.8576861 8.677028 -5.840605 -19.861174 4.3195753 -2.4075985 -3.4025726 7.1953626 5.123315 1.7524854 -9.873557 -2.1286974 0.48818514 -8.910078 -6.527467 5.9340878 -7.636627 16.681217 6.2447233 -5.9575176 -4.026112 -1.6489463 -0.95943415 12.791362 -4.7798214 4.7486935 -5.055324 7.1989355 0.9559401 -4.2410045 5.771276 10.316053 -0.6301132 -7.7113485 -4.7339497 8.409967 -2.4156783 -14.235884 7.467358 0.4380613 1.062397 15.496686 -0.47292116 -1.4453945 -3.367111 -4.571454 -2.406055 4.8084235 -5.0055094 -0.87468404 1.3034791 4.1201115 -10.850524 1.2850143 4.6567373 -1.2632877 4.202084 1.3121884 -8.82043 10.709454 4.055189 -2.35203 12.672317 4.8199573 4.2393765 9.86221 1.7381479 -1.0539792 3.8769405 -6.1659856 -1.912754 5.5559134 -13.848938 -10.671708 -4.246501 -12.687656 -1.1852187 9.969407 -8.5389385 4.401292 -6.199406 5.600531 14.406425 6.7660694 -5.806083 -1.6434747 0.7581362 -1.7488766 4.0902305 1.2250029 -3.9495318 2.3129344 -12.476883 -10.442112 2.4344537 -0.8084279 -2.7869546 9.539488 4.637472 -9.372887 1.1714907 6.937639 10.556135 10.340286 -1.5545875 -7.495774 -1.4073104 6.473889 -7.2330213 2.0679727 -13.383941 -0.46318436 -6.196328 -9.110099 6.5132365 -13.730414 0.017666325 -1.2640173 0.73553264 2.1454725 5.541281 6.6214156 -4.1550446 1.7533139 15.377838 15.750507 -6.4539104 6.157533 11.073552 -1.2050844 -4.778756 -18.099836 -7.1780047 -9.613063 10.56183 5.3972616 -5.5436697 -0.5286137 -0.8435335 8.035344 1.550036 3.485015 1.8907136 16.142328 -4.57969 3.661022 -8.957151 3.3819125 3.0064676 1.5892782 6.732588	JP-8g is an organic heterohexacyclic compound and spirooxindole-type pyranopyrimidine spiro compound in which the shared atom of the spiro system is the carbon at position 3 of 1-allyl-7-fluoro-1,3-dihydro-2H-indol-2-one. It has a role as an antineoplastic agent. It is an organic heterohexacyclic compound, an organofluorine compound, a spiro compound and a member of oxindoles.
12011905	-1.8908724 10.728142 -7.8552766 1.2193288 -2.5414588 -8.996363 -11.227544 1.7589796 1.4406213 9.200399 1.4371891 -5.85444 2.4426298 20.64606 7.688011 -0.7801702 10.181359 1.1649451 -18.452251 8.135012 -6.223435 -15.208686 -4.529899 -4.2128453 -3.4423506 1.8227533 -0.45351085 12.953526 -1.7368401 -9.870181 -2.6722946 -4.146468 4.127471 8.517702 8.946782 4.925954 0.50598836 6.725215 -7.1255283 -0.5659748 -1.5392282 4.730242 11.266419 -8.956628 -3.2291007 -8.907798 5.98236 0.20366907 -0.26628798 9.729205 11.846 -5.606101 11.344173 3.127793 1.6873178 -0.74970174 -4.2767935 -5.068425 -4.951245 0.07267122 4.4226747 -2.1388574 -5.2798142 6.9613357 -4.0384493 -0.036536686 -0.62946683 10.8592615 -0.35355034 -4.2858295 -2.384735 8.13965 -8.596548 -4.3825145 2.264367 -5.825648 -6.7199335 11.803734 9.2635145 12.449417 3.3373206 -3.8942294 6.8098154 6.5116286 -2.2951505 -2.9133842 9.617541 -7.2768354 12.171464 -6.715643 -1.3089342 -0.54603285 1.6862514 1.468396 -2.682574 6.3086658 1.2299508 5.9801946 -10.759208 -5.5600414 -4.1207886 -11.315712 -13.643739 -2.785739 15.834638 0.5752365 4.564196 -11.33915 -1.2999097 4.1749473 -5.87275 -5.3219047 -6.194764 -4.337678 13.313418 -7.942084 8.15976 -1.092307 5.6071987 9.744824 5.9999 -2.547623 -11.47787 -4.7175765 14.955128 -17.255129 13.901475 3.3285232 -0.97745025 11.585512 12.987468 1.7814628 -13.439969 4.3372865 18.299494 7.3031693 3.092164 -3.4779882 6.4389114 18.347141 -4.7444906 -1.6859932 -3.6736062 6.2958975 15.726164 -6.149759 -3.9668446 3.9070265 -13.217045 2.2930317 7.823408 -5.285054 -26.110598 3.6695368 -0.75564575 -4.7189813 13.72391 2.819631 5.2751584 -13.330992 -4.1930375 4.9926987 -8.479345 -5.4905753 4.0666323 -4.119249 13.123125 6.661742 -11.603558 -7.2875457 -1.852555 6.4461966 8.4768305 -2.0007906 2.718183 -8.937754 2.9931498 7.1217937 -2.0377004 4.7208757 6.197734 2.873964 -9.272009 -6.146263 6.644309 -8.782352 -13.506146 8.183332 1.5996743 -0.13306417 12.069887 2.8951745 0.06720581 -1.9482493 -3.9898915 0.5189987 9.246601 -1.2230725 -1.2055056 2.405681 0.8994592 -17.053171 5.2326417 8.24939 0.067564465 4.934686 4.619812 -7.5763054 8.260536 6.8655753 2.1375637 12.412345 2.5653305 -5.000344 6.0347857 1.4265714 -4.597826 4.6765795 -1.7187878 -9.146149 3.8338842 -15.0501795 -5.92783 -0.59277475 -11.050108 -8.855552 3.2817366 -4.1914763 3.8504548 -5.7678604 4.1382093 11.035576 8.900901 -5.513936 -3.08308 -1.3904088 4.223843 -1.0435425 0.7897967 -7.4977384 -2.4982383 -6.072833 -8.515238 1.1216404 -2.8279722 -7.0182166 2.467315 1.6782169 -5.659775 -3.873834 5.650713 8.0131 -4.1176085 2.7550664 -1.7376201 5.5453777 9.046669 -10.100638 0.61729395 -3.9845808 -7.5942807 -2.3937373 -13.414321 0.94657797 -13.70655 -2.5796926 2.3845108 -2.109416 -0.4117616 4.1053586 3.7041683 -2.520066 -4.209251 10.905124 9.921652 -6.9654922 6.260193 8.173111 2.9345367 -5.1394005 -13.351261 -9.864488 -6.3986154 10.22383 7.6316366 -10.984683 -4.2380695 2.7628322 10.873953 2.9824162 -3.3835778 -0.7715341 18.465351 -0.51945597 -1.2045705 -11.6341715 9.12842 -2.8808544 -2.0209818 9.693452	Chaetoglobosin B is a natural product found in Chaetomium globosum and Chaetomium subaffine. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
129626749	4.2884827 9.7465 -0.73134094 -4.74163 -1.6983336 -7.8687744 -6.401525 3.2536535 -5.1285725 6.494706 5.579813 -6.5709248 -0.3759025 4.969019 1.0267584 -1.3567563 5.0366635 1.7477272 -12.694151 6.085466 -4.8944473 -6.4884386 -4.430464 -8.61141 -7.253388 6.079811 4.018741 12.157244 -3.1045609 -6.21585 0.6319662 -4.221612 -2.3506298 7.743244 13.255782 3.9055314 -0.89754856 7.7602606 -3.7473135 1.6610413 -2.755529 -2.986947 1.8390937 0.4520966 -8.608167 -0.6973733 -0.95156336 2.411148 -1.2399414 7.3153796 6.4073386 0.7009814 6.6879187 2.7350295 4.3068457 -2.784809 -0.4063588 2.3967745 -0.85346955 -4.301965 2.1741416 -9.519131 1.3527664 12.679659 0.6796204 -1.7565415 3.1291432 1.0478817 3.49619 -7.049715 1.5731552 3.9813707 -6.343639 2.2607715 -0.637615 1.0782369 -5.984475 8.517687 2.4813013 2.4819517 -6.750651 -0.9921745 3.554346 7.518324 2.4934118 -5.359215 2.0497382 -0.95993686 11.149836 -6.3458133 2.2165885 2.3130653 4.120976 -1.3844908 -2.3608985 1.9626287 -2.5250967 -0.43936646 -0.23313609 -1.0506828 4.547664 -1.0061016 -7.3665557 -4.2013464 1.4461198 4.9422803 -4.648035 1.3850539 -0.12320239 7.6863327 -5.729727 -1.4870974 -6.4567556 -2.8952076 2.902649 -2.7005913 -4.593628 6.5895944 6.768854 7.104191 8.242586 2.932561 -2.9147818 1.0499693 6.828321 -14.574565 10.384848 10.171076 -7.4300227 6.0713005 8.534563 -1.5359823 -6.7227807 4.5097027 9.188815 -3.7593324 2.795548 2.099984 10.67534 3.404613 -1.9293098 -0.40453932 1.7839907 6.761651 8.246068 -10.217844 -3.4621296 8.324113 -7.7024627 1.0519553 0.10687481 -1.1356559 -10.472227 1.9951303 -1.2118073 -0.19348928 5.5925097 8.894438 11.355102 -3.811781 -12.810884 2.8557346 -2.3836546 -5.906462 3.149105 -1.1054049 9.450866 7.6414 -5.887677 2.5814707 -1.2645186 7.938104 0.7078587 0.70566267 -2.8577898 0.7139485 9.917935 7.25931 -4.7778263 -4.96214 0.028786302 1.4576082 -8.558484 1.4263986 6.4327316 1.9226509 -2.8578534 -3.7070599 5.2571797 6.2939777 4.1999893 9.302723 -0.30310822 -1.9616312 1.7703654 5.667015 5.343011 3.2940755 4.421941 2.9351976 1.4106946 1.0884047 2.6752985 3.8501234 5.182371 -3.1711893 0.45450845 -4.62936 2.7308946 0.47322717 2.2345464 0.74048823 2.2441583 -7.871393 1.6976138 0.44813576 -0.17907745 -5.546769 3.2783537 -5.235226 -1.0516998 2.1688309 -2.7390187 4.6797414 -12.815803 -0.44731766 -8.717848 2.3250315 -4.056906 5.906344 3.329121 -0.23761433 0.73506105 -2.8143737 3.4297585 -0.91197455 8.847099 -0.98301005 -7.469163 -6.8957853 -2.8251278 -2.8191416 0.05817145 -2.9066021 4.215811 1.7990746 -3.3526006 -2.0379531 -5.232622 2.7296114 8.526964 2.0820453 -1.5591166 4.346238 3.0884914 -1.7158716 9.306272 -5.175439 -7.73404 -1.5774769 1.4213896 -4.0405564 -3.0257347 -3.1851325 0.96441805 1.5301121 5.85373 -4.0172176 7.595862 -2.1357248 -3.384219 -1.6110275 -0.7407002 -0.95419097 5.211749 8.536691 -0.89993405 -2.396712 3.1240737 -3.6366353 -6.413588 2.708152 0.28730926 2.3350022 6.305975 -0.1802153 -4.5167522 -2.5492146 7.8747344 4.107568 2.4721212 -1.2131225 9.386422 -3.2028916 0.014500052 -8.293432 2.5107439 -0.5148162 2.0863185 4.4073014	18-hydroxycarbocyclic thromboxane A2 is a member of the class of thromboxanes that is carbocyclic thromboxane A2 carrying an additional hydroxy substituent at position 18. It is a bridged compound, a cyclic ether, a diol, a hydroxy monocarboxylic acid, a secondary allylic alcohol and a thromboxane. It derives from a carbocyclic thromboxane A2. It is a conjugate acid of a 18-hydroxycarbocyclic thromboxane A2(1-).
24822142	-1.6617576 5.1258054 -4.8406205 -7.6915684 0.404362 -6.6897554 -9.648337 5.950019 -3.1163585 -0.19043076 6.828167 -8.611758 -0.27916273 8.231262 3.6957943 -0.18703023 5.460998 0.02200761 -15.896834 7.3927064 -11.510805 -3.8496895 -2.094383 -9.490441 -2.1769822 -1.0397488 -1.1817906 10.861821 -1.3905636 -6.351573 0.21749593 -2.392047 6.823266 8.794335 2.3921032 6.923026 4.2471304 2.759871 1.6704191 -0.2611586 -5.2375736 -1.833689 0.016571045 -6.668304 -3.6835806 -3.4677975 10.83538 -7.4578786 -1.2409317 5.797188 9.188731 -0.34242994 7.3694453 7.6153784 1.2362835 1.9232115 -3.019773 -3.057616 -7.0759344 -2.5556383 0.6377817 -0.40673798 2.771568 4.1830106 -3.8341486 2.9632268 2.8844213 1.958736 -2.2868419 6.6361365 1.8802152 5.8055134 -5.2080283 -1.6881404 -5.5852547 -0.379027 -2.9846401 5.821295 13.8068695 11.097088 -0.6939528 -5.6877747 -0.030270346 4.2708282 0.6721494 -4.8941545 0.9468888 0.07176682 13.38837 -3.4190998 -2.3678179 -8.06566 -2.1962743 2.1160822 -0.921064 5.3549247 -1.5783918 -1.164384 -7.641344 2.709786 1.9795146 -4.485603 -9.834672 -4.589937 5.0570436 -0.7437314 -0.98276955 -3.17084 -1.6439831 7.011858 -5.4586153 -5.885135 -4.4145646 -2.180826 6.8307824 -5.5632887 3.0786731 4.295009 4.2799234 8.351595 3.811916 -7.555152 -7.796485 -1.6200566 9.192965 -7.519319 12.790235 7.304198 -1.2540643 4.745819 8.550141 -2.8589287 -15.99478 8.159088 12.483486 4.4349227 -0.40352106 -6.269544 8.090501 8.431246 -1.9598486 -3.1464713 -0.299156 4.971551 9.064641 -11.778178 -6.155793 8.330706 -11.265532 -0.36102122 8.204413 -4.796059 -13.25679 1.6874256 0.666615 -3.6451793 8.159446 -0.16918123 -1.4373764 -7.397123 -2.3810968 -3.7883878 -10.819357 -3.0588613 2.793105 -10.369062 15.062234 4.591412 -3.7558918 -3.973109 -3.319508 -2.3945897 11.918928 -5.762318 6.791878 -6.646288 2.9218094 0.65811515 -6.477663 0.30580196 9.244373 0.7064334 -2.2962687 -1.1224576 8.305248 0.37507218 -8.242218 6.1183395 -2.3844326 2.0561843 14.015279 -0.8555281 0.16446652 -3.960797 -7.6952715 -2.9046693 1.6698434 -4.1071086 0.116658956 -2.1655781 4.818464 -10.91879 5.8231406 3.9484918 -1.4116917 3.385892 -0.19439948 -2.4276361 6.2291803 4.758214 -5.017765 10.207935 3.9212677 5.4111547 9.599366 3.5421915 -4.186762 1.1185853 -4.0604296 1.2010186 8.021921 -13.244303 -9.169325 -2.0935135 -7.032362 0.35353947 7.7703896 -10.663372 2.495518 -4.9634337 1.7769959 9.311292 2.6468086 -1.8647141 0.24554887 2.8510873 0.056842998 2.8192842 2.4601104 3.5260692 3.3388352 -10.546806 -5.7637177 4.0401897 -1.1967076 -2.529631 7.7741857 3.1574051 -8.255442 1.2728596 6.277028 7.496438 10.758271 -0.5142326 -9.355631 1.0085341 7.765821 -7.2106442 5.0945477 -7.918606 -1.2144701 -1.600133 -5.9478507 5.0194564 -11.063857 -1.3873351 -2.9339569 3.117218 3.9751413 4.23695 3.5672483 -4.940005 3.3334424 14.815487 16.905785 -11.365974 3.0820918 6.4950047 -6.075301 -2.0616274 -12.338845 -8.483097 -7.48212 6.4620595 5.2030845 -4.3808556 1.5262454 -4.1262937 3.854614 -4.784872 5.1935167 0.74010456 9.501559 -10.013688 3.9470267 -8.208865 2.928761 5.2069287 1.3657705 3.2320554	3-bromo-N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide is a carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-3-bromo-5-chloro-N-(1-cyclopropylethyl)benzamide. It is a member of cyclopropanes, a member of pyrazoles, an organobromine compound, a chloropyridine, a secondary carboxamide, a member of monochlorobenzenes and a member of bromobenzenes.
259693	3.4073424 4.406103 -1.3714894 -1.63772 -0.9780546 -7.0354896 -4.8961987 0.21666858 1.2792065 4.9985886 4.714619 -5.481309 -1.5958127 9.655443 3.3716598 1.9129759 7.861918 -1.1491132 -8.494981 5.476723 -4.9255404 -6.5656466 -4.545929 -3.6095536 -4.0144777 2.8119488 0.6909601 11.119337 -0.3961407 -3.2320273 1.4544945 0.9971788 1.6698031 5.018772 6.4002934 -0.41049495 -0.19752568 3.6223829 -3.1478152 -1.0427457 -6.3325443 1.864988 7.3062224 -1.5995809 0.6559552 -3.0565188 4.5685177 -2.0976818 -1.0179523 5.785128 4.2035236 -2.710389 4.187398 -0.75957865 1.1532592 4.9244895 -2.2056296 3.7293947 -1.8454878 0.30282027 1.8144721 -3.8025937 -2.7139297 5.587618 -2.0441132 -2.963857 0.46196967 3.3924048 -0.11478707 -2.4216118 -2.0039673 3.5241172 -2.4978263 0.5469307 2.836546 -5.691323 -5.3918695 8.508618 5.3203397 4.198249 -0.7645134 -3.1170475 -1.6060283 4.164107 1.4899721 -5.428742 3.912295 -3.8044686 9.410892 -3.7062206 2.913547 -4.5211887 -2.9094503 1.4235575 -1.035321 2.19587 -0.24172638 1.2904787 -4.788498 -1.9652551 1.2174219 -7.1960654 -8.410668 0.08738086 7.651619 3.2522342 -5.417171 -5.292845 -2.5964928 4.471928 -5.887435 0.2856736 4.886522 -0.98149 8.046691 -7.226982 1.0170498 0.56182057 4.4354787 6.50992 2.9478838 1.7316723 -4.1968126 -2.699938 7.936862 -8.893835 6.9603457 4.859629 -4.89363 4.9051642 1.7600278 2.166145 -8.782299 1.4242619 9.468775 4.16938 3.3516526 0.3868291 5.0877414 6.8706703 -5.465874 0.43211764 1.4108629 3.489793 4.2503705 -3.5919957 -4.810104 3.5668676 -5.5777884 2.3426902 2.3753393 -1.9024631 -7.3401146 1.9503003 1.9212307 -0.012542844 6.8660307 2.11795 4.431218 -5.5045815 -6.473959 0.56891364 -5.350746 -2.4062574 -5.502184 -2.312748 10.25011 2.6016884 -3.7679029 -3.851693 -1.1537145 2.5107307 3.8334913 -0.0023049265 -1.1797878 -2.362842 0.84372014 5.6544175 -3.2365205 3.949709 0.28983086 2.7455397 -7.7650723 -1.1274679 4.3506775 -1.3807259 -1.5382411 -1.8901492 0.50255823 2.6443958 6.4617867 2.6648083 2.8924515 -3.033235 -1.2858199 2.097172 4.884565 -0.49153286 1.3836646 2.6532423 4.8973603 -2.7865553 4.5008864 4.3944573 4.0210853 3.0898666 0.63374853 -0.6375535 2.2021582 4.7391396 0.44835204 1.9226233 -3.3173826 -3.3275683 1.9518234 3.445411 -0.020452637 -1.6204854 -0.8589273 -2.1232514 4.175197 -7.3770185 -3.8921437 -0.09316866 -0.6803026 -5.7378173 -1.2031567 -0.8491413 0.14447719 1.4352624 1.9074631 2.3724015 4.4736986 0.4222666 -1.4542196 2.3892412 1.5481055 1.9972243 -1.1158729 -5.2636642 -4.244579 -4.1419106 -4.7319803 2.2371595 -2.2573948 -0.8960857 0.8607617 3.0441613 -1.8892716 -3.2271712 1.9530485 4.250545 -1.4960802 3.2386467 -0.34697443 4.504127 4.395707 -5.3631415 -0.67913353 0.019497469 -4.804628 -0.27782735 -3.6146553 0.8707375 -6.759301 -3.7645154 0.8683797 -1.1464183 3.812888 1.8789958 -0.26847398 -1.8585565 -2.6338823 7.056787 8.871913 -1.6972973 -0.042618077 -0.14451104 -1.3457892 -3.662896 -7.4375463 -6.135093 -0.78886604 2.3058472 1.7702721 -7.280359 -5.686591 -2.511837 8.725929 3.2268815 0.36391002 -1.8344156 10.872007 -0.0362648 -1.2332554 -8.849057 2.2979445 -3.814769 2.7308898 5.089414	7alpha-hydroxyestradiol is a 7alpha-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 7. It has a role as a human xenobiotic metabolite. It is a 7alpha-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a member of phenols. It derives from a 17beta-estradiol. It derives from a hydride of an estrane.
91862441	-3.4470046 6.0468264 0.8361875 0.769244 1.1724439 -24.294722 2.491861 1.2209663 11.03736 4.2558327 2.0417461 -6.9535575 -9.901542 5.9896836 7.511175 -4.9809685 2.3407428 -7.7636 -23.472023 12.041842 -10.354836 -13.911035 -8.580513 -6.0858383 -6.926525 1.4526695 1.7196641 5.807372 -2.9713838 -4.2330003 -1.1730175 0.05310425 2.8322716 12.377325 13.602572 3.651264 -5.6062317 10.465971 1.9369943 -0.6926013 -9.846612 4.1930456 0.15173857 3.5299604 -5.6864233 0.2192652 2.3865 2.7812564 -3.6785014 20.568895 5.970604 1.4608184 11.083314 4.458597 11.746308 4.7518888 -7.5312138 9.788489 -4.24339 -3.5516531 7.2475767 -6.5465736 0.8038133 4.0219755 -10.302773 1.0487494 5.1430664 5.325979 1.0029985 -5.5105457 3.8605592 1.7310607 -7.881968 2.872832 -1.1244901 -9.391524 -17.676323 13.041793 3.523346 6.92704 -5.5598307 -9.518141 -5.3754864 5.345635 4.1883955 -3.8520622 2.2532349 4.46171 7.9640775 -2.1185846 -0.6395353 -2.4305806 -4.191778 5.460898 -1.5566024 -3.4119143 12.632641 -1.2131337 -0.74873114 -1.43328 3.0785782 -0.15049067 -15.226529 1.681658 9.4671955 3.1960993 -4.316117 -0.8839693 2.5112996 3.4723065 -13.876474 5.5191107 5.255763 -3.4302726 11.734011 -7.4101515 -2.040548 6.797201 7.7071786 12.261691 10.954656 2.547851 -12.026869 -9.551006 8.825746 -15.416501 17.654736 5.3385596 -11.607046 8.206738 1.0049126 2.4281316 -9.045954 15.535817 18.887764 2.7955139 8.554971 -5.1180677 13.669367 12.318205 -8.266562 -1.5550554 3.644129 2.771364 22.995316 -5.7392445 -9.874571 14.854716 -9.095996 0.3458259 10.652659 -0.88904923 -3.2498147 -0.18133768 0.29529554 6.465214 17.270592 5.1808085 16.428112 -3.3916106 -15.644851 1.0885233 -10.119228 2.9998047 4.8096795 -4.3476086 26.090141 6.248041 -12.313198 -3.3196769 10.159787 10.212572 9.365081 -1.3913205 -3.0481706 3.0119627 14.900112 13.873138 -3.3524678 -1.3730865 -9.24327 6.537459 -11.32399 0.6029404 2.4392462 0.6596711 2.984852 -6.9798813 4.675894 -0.6630545 9.082601 7.1590924 6.671738 8.151959 0.09891556 3.1970906 6.70053 2.0402658 0.37488323 -0.42844525 -2.8770792 -6.386372 9.1436615 14.7857685 5.197404 2.3551095 -1.3251362 2.1372411 1.7147422 10.1915 -0.9117308 -1.5205808 -7.494371 -1.7676172 -0.7480401 7.2941065 -1.6615524 -2.9240458 1.8136556 -6.396623 -5.402085 -2.2148292 -4.9490542 9.386072 -2.8171427 -12.244724 -7.9126554 5.9939275 5.1638584 4.836875 0.2986349 7.064979 1.9701543 3.7758777 -2.497963 1.6569961 11.101686 -0.098728806 -14.673097 -6.3425174 -3.4772558 -2.9863987 -3.0905027 0.36532533 4.352793 1.9548224 6.3856215 -8.923612 -4.550846 -3.851306 3.1651082 4.911649 -4.7901907 6.277503 2.372864 7.4846497 1.5212401 -13.885145 -4.739061 3.5276668 -4.9657154 -5.887829 4.473424 1.5145302 0.42094824 -6.8787827 6.6075 5.822942 7.581595 1.5623612 1.1672297 -0.5456396 1.3577783 5.4924374 15.9446745 11.175459 -1.1466695 -7.3381214 8.744117 3.5335662 -2.6925137 -3.7659543 2.0718582 3.6330125 13.449786 -11.381588 -1.6208576 -4.1210675 14.456509 4.5055995 9.815171 -10.463631 17.524242 -2.8814795 1.074238 -13.646667 -3.111481 -4.659513 11.502203 3.969518	HP_dp02_0002 is a heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcNSO3(6-OSO3). It is a heparin disaccharide, an amino disaccharide and an oligosaccharide sulfate. It derives from a HP_dp02_0003.
7971	-1.5802524 1.4466074 -0.74514353 -1.4169359 1.5265868 -2.8793356 -3.3909004 1.2907598 -1.7033099 1.0790778 1.6799452 -1.6743709 1.2170718 2.5705564 2.2500458 -0.4681298 0.052439928 0.7149901 -3.515192 1.3378791 -1.775244 -0.71328336 0.37360844 -1.9477545 0.0806382 -0.28058058 -0.79873943 2.1919901 -1.123992 -1.4525449 -0.26420426 -0.4496383 1.3452675 0.73986995 -0.57494944 0.86597276 1.9336642 0.40981188 0.27344632 -0.64980054 -1.5338261 0.7002485 1.3576534 -0.7163604 -1.3091807 -1.1126117 2.8706412 -1.4094756 -0.05425693 1.1879634 2.14888 0.14283732 1.5842966 0.55103076 -1.690462 0.53049374 -1.7466288 -1.4392744 -2.0389094 -0.18355685 -0.73432004 -0.9491589 0.6151207 0.66444004 -0.39085305 -0.1235386 -0.7375965 -0.5920887 -0.7334812 1.0169214 -0.2664028 1.6760757 -0.5623552 0.16261476 -1.1249157 0.01646179 -2.1701152 2.015758 1.5648785 2.1462314 1.3911965 -0.31336164 0.84752464 -0.33074477 -1.1849258 -0.44591594 1.5311745 -1.4685872 2.9663074 -0.38632095 -1.2919103 -2.804082 -0.35252616 0.12698358 0.23966359 0.030353019 -1.0660859 1.3128392 -2.7741907 -0.9195078 -1.1670212 -1.1296136 -1.7072713 -1.9436687 1.4949559 0.5449364 -0.32832757 -1.5827568 0.15616246 -0.32536525 -0.847162 -2.4293299 -1.0296297 -1.2413089 2.4087913 -1.7443281 1.8492484 0.8014537 1.0219676 1.8019443 0.480066 -0.5667571 -2.4651096 -0.57454306 3.187144 -2.2951849 1.7379652 2.1688452 1.225598 -0.2516546 1.1302832 0.7532089 -2.574398 -0.4550176 2.9608476 1.801928 -0.62687993 -2.4846528 1.112093 1.9247589 -0.14924888 0.63428426 0.08922643 1.6067376 3.574796 -3.7233996 -0.013259373 -0.15546536 -3.1756992 0.6685807 3.891377 -1.4710364 -4.716295 0.48044366 -0.66459 0.13953817 1.2067673 -0.4250301 0.4170304 -3.2375531 0.123468466 0.088710345 -1.4444813 -0.9077282 1.3851197 -1.9601023 4.4783154 0.7271596 -0.36586773 -1.8816026 -0.77902895 -1.3303539 3.1508317 -0.46579152 1.401831 -2.0829904 0.93477607 -0.68538266 -1.7473832 0.137961 2.1989758 -0.50193226 -2.3071842 -0.8948339 2.8317206 -0.3712209 -2.5228007 0.8698343 -1.6015122 0.59815776 4.4101386 -0.4571755 -0.328063 -0.8097678 -2.1514316 -1.0624774 1.0180292 -1.0524492 -0.25045994 -1.1052418 1.607955 -3.7559257 0.9449705 1.130424 -0.7765681 1.0187796 0.26384798 0.12385572 3.2093012 1.9744866 0.63758516 2.5909798 0.9987142 1.5940638 1.4987768 0.45108163 -1.0582978 1.1794024 -0.72919214 -1.1001408 1.1037974 -4.4172077 -2.5490408 -1.4136769 -2.284115 0.31286484 2.174804 -1.2866343 0.24266867 -1.7333406 -0.5587152 2.9334722 1.2483815 -0.5738406 -0.5869147 1.3046277 -1.6019032 0.6357603 0.99294 -0.4792736 -0.101811774 -1.6874868 -1.9693006 0.08011516 0.89871645 -0.72830117 1.8257905 0.12070064 -1.596102 0.43931487 0.68181586 1.9923772 1.0293168 -0.54883957 -1.5325657 0.38625818 1.209578 -2.305371 -0.80387414 -1.4792655 -0.740162 -0.4862876 -2.2327847 1.718504 -2.3213317 -1.1804498 -1.5579259 0.19626026 0.46734333 2.2207465 0.5273928 -0.47356024 0.86948645 3.5648065 3.8725255 -1.9769509 1.7184451 1.5229981 -0.5130854 0.0068580285 -1.3641194 -2.772846 -1.4341643 2.4532263 2.0685925 -1.6478169 1.8322599 -0.9359613 0.8271148 -0.3378544 1.7321562 1.2810386 1.4336615 -0.7333785 0.3388393 -1.2195984 0.86342233 -0.54411006 0.65521485 0.6719589	3-pyridinol is a monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has been detected as a thermal degradation product from the smoke of the burning leaves of Salvia divinorum, a Mexican psychoactive plant.
14677	2.2198536 6.8921638 -2.7842753 -1.9667029 1.8731345 -5.4667616 -10.688657 1.4852763 -6.004422 3.7198946 4.8783693 -5.136772 -0.7028991 8.804036 2.781468 -0.7187523 5.1085362 2.7791848 -4.0995893 5.0307293 -3.772462 2.0822606 -3.1022537 -5.814826 -0.66459966 -0.9778863 -1.1877443 8.131678 -2.3149748 -5.1735177 -0.9077367 -0.5204137 0.93356776 2.7400243 0.4666276 0.92869735 3.2587578 2.5542877 -4.0285807 -1.5753303 -3.8398619 1.1532451 7.676542 -0.12956508 -2.0280206 -1.3163893 7.303311 -5.011439 0.7542535 -2.3135843 4.743887 -1.2804482 3.2889638 -1.5821728 -6.00825 -0.43674403 -2.7191842 -3.1907897 -5.6917295 -1.6267433 1.406391 -0.16595304 -2.2673473 4.1901407 -0.23133853 0.75602895 -3.48275 -0.62714 -2.1548162 1.3520226 -0.9943106 2.1633508 -0.16598749 -0.7487786 -0.37219322 -3.2869961 -2.0037928 7.797794 7.0617 6.0000587 3.6248994 -2.6132812 1.1169086 4.265882 -2.0488722 -2.4908934 3.7057662 -2.9076214 9.840699 -4.2206817 -0.5989902 -5.486612 -0.47864583 0.87401456 -2.1851828 4.9754586 -4.952374 -0.13763675 -6.2967653 2.052403 -2.349864 -5.446215 -4.794722 0.133282 2.6846206 3.069378 0.1646728 -4.594083 -1.7783893 5.428301 -0.8078544 -3.6171253 -4.2716446 -4.227298 7.973341 -5.117511 1.6200337 3.2112806 0.6720669 6.1153874 0.78032076 -1.7267452 -3.8565967 2.0423944 8.34188 -8.613549 6.307641 5.182238 2.5393527 3.5582278 4.303198 -2.2399638 -9.263672 3.9107735 5.905587 2.9903014 0.59310806 -2.9610372 -0.7835807 3.5285358 -3.2016466 2.2377193 3.5917838 2.230278 9.46853 -2.7095995 -3.4059486 5.543921 -4.846178 2.5800977 8.022735 -6.626852 -7.112112 0.47934848 -2.6484392 -2.6379642 0.61944616 1.0400429 2.9643009 -5.964755 -1.269816 -1.3531065 -9.8856125 -2.96593 -0.25695547 -3.558414 11.015027 4.726202 -1.9499931 -3.4882746 -2.0431955 -1.5955918 7.4359527 0.105924785 3.9962134 -4.0019736 2.314864 2.3565817 -7.763814 2.312389 7.5862513 2.0286174 -3.9681258 -3.3027077 4.3936353 -1.0817809 -5.29233 4.6322064 -3.936753 1.2730484 9.987238 -2.6760948 0.20964299 -2.8418865 -4.326725 -0.7254597 1.5926765 -0.69953626 -0.04674595 2.6551626 6.312206 -8.173324 0.7025796 -0.30306125 3.4331498 2.5142236 1.8046324 -4.216206 3.0975978 3.1049967 0.99789405 4.887042 2.0828767 3.6816037 4.6996384 2.1082225 -0.4821382 -0.67617506 -5.2186565 -2.783245 6.7087164 -10.234919 -5.047997 -7.677617 -7.1037 -1.446728 3.5742824 -5.1043854 1.158888 -1.3604107 2.9701636 6.0146003 4.4195175 -0.560361 -0.9509097 0.56592685 -3.6261775 1.9396955 -0.4472284 -1.3564273 0.16974854 -8.827396 -6.10407 0.9759985 -3.8413162 -1.1469043 3.9125736 1.9706291 -5.760353 2.279048 4.419107 9.511983 6.015444 -2.2403216 -4.885871 0.62199134 4.4275856 -3.2815304 -1.7460303 -8.36086 -0.5223743 -1.6233501 -7.14797 1.4715014 -6.7992525 -2.7389073 -3.5441005 0.3667127 2.3062122 5.557526 0.6328812 -3.8992107 -0.0678713 8.488778 10.998796 -4.901219 0.29017356 3.0670817 -4.9515595 -3.951365 -8.803751 -4.999553 -5.93732 5.3302045 2.082951 -2.6084368 3.0738914 -1.15478 3.723324 0.1416131 1.3038216 1.3831668 8.919881 -3.5852456 3.2544327 -5.1798754 1.3318151 2.1511912 0.7861301 3.132584	Methdilazine is a phenothiazine substituted on nitrogen by a (1-methylpyrrolidin-3-yl)methyl group; a first-generation antihistamine with anticholinergic properties. It has a role as a histamine antagonist, a cholinergic antagonist and an antipruritic drug. It is a member of phenothiazines and a N-alkylpyrrolidine.
38358972	0.67010427 8.936492 0.023483127 -2.4751794 -1.4702812 -17.300407 -5.840825 1.8990331 2.2028139 7.3802 7.733283 -7.3709297 -1.1951003 9.525218 7.566594 -3.1633632 6.245441 -2.4705706 -19.876728 8.3425045 -6.5409374 -12.105841 -5.5625577 -5.7006946 -4.6894746 0.6847236 0.87346864 9.804015 -0.64991033 -7.1281433 -1.3858095 -2.5863423 2.8648515 6.362467 9.746862 2.1322315 -0.8624018 7.4906163 1.4735981 -1.313829 -5.5888476 4.9291697 2.882237 -6.3703694 -1.2544775 -2.3798866 3.2300315 -0.30452177 -3.115261 11.126109 10.531181 -1.2447708 6.6273327 2.9748397 4.8216925 2.5196974 -5.571239 0.9407114 -3.7336714 -0.92080873 4.561247 -3.4881618 -3.552325 3.6099036 -3.97442 0.62129664 3.238794 3.1594536 -0.20673129 -2.3780746 0.5880856 3.5194159 -6.8258953 4.289465 0.2814873 -4.986976 -10.7787285 11.624673 3.6135395 7.1355357 -2.1527195 -6.9550486 -2.420805 3.6721637 2.7480428 -4.8282413 3.0739791 -0.9733869 10.102391 -5.0013304 0.87537974 -5.0066195 0.23076105 1.5903617 0.2979918 -0.42169434 4.1597953 0.27827698 -6.8760157 -2.4821877 1.349579 -4.706672 -10.838667 -2.415091 8.483204 3.0528548 0.16803637 -5.967051 0.82404226 4.125751 -6.79718 -1.0907813 -1.9973352 -1.7828274 12.092387 -4.4380507 -0.23416677 2.1633472 6.085693 6.589539 6.1934724 -1.0620311 -8.050581 -3.3073936 9.198525 -15.238286 10.038743 9.122841 -6.8903713 6.4374704 3.3101072 1.364807 -10.521001 5.5351872 15.492849 6.5899453 2.9016209 -3.1976972 7.4458222 9.7203 -3.2086737 -0.3730597 0.8213787 4.976528 16.624752 -9.410703 -5.938176 6.0295677 -6.812232 0.58188826 9.120931 -3.433193 -12.632221 2.9343994 -2.7272723 4.116893 9.394965 4.8044715 8.679874 -7.1206093 -8.424448 1.4142503 -4.6718397 -2.8664937 7.5194397 -3.5726972 20.28031 7.069027 -10.121725 -3.1516576 3.2743528 8.1099825 7.4419365 -1.379776 2.3938766 -1.7131677 8.815809 3.9920595 -5.3716683 2.478554 -0.012197509 1.9976574 -12.893605 -3.2263427 4.5465827 -1.496337 -7.507909 0.2880844 -1.7872554 0.44089597 8.463051 2.4201367 2.5667503 1.077277 -1.7846413 2.9662008 9.761143 0.8059107 0.5455479 1.6944712 -0.36285198 -8.30366 3.4049895 7.42663 3.1155949 0.26158774 -0.19376756 -2.5307028 4.508414 5.280633 -1.3930513 4.585263 -1.5193402 -3.759569 3.6683114 2.931117 -3.8566678 0.9968586 2.6972868 -4.534407 2.3526204 -6.428662 -5.124293 1.6264073 -6.3863544 -3.752312 -0.25290877 0.34636134 4.1908345 0.37888005 4.1548944 9.602547 4.5072355 -3.256435 -3.9584022 0.24185213 3.7487435 -1.381218 -6.6467643 -8.832969 -2.5198946 -3.7680182 -4.1236105 0.69189084 0.4035528 -1.8284549 0.6745536 -2.8309605 -5.5076103 -0.8095919 2.9461687 6.2619987 -1.1369902 3.1479988 0.6673961 4.2207828 2.7221923 -7.933569 -1.4431764 -2.6635427 -5.4431186 -4.421628 -4.5329766 2.268115 -5.176988 -3.380389 3.393275 0.34167826 2.9134429 0.92791414 2.404084 -1.3295069 -1.4725611 7.099314 12.39153 3.9739137 2.0635116 2.6201732 4.180855 0.3257383 -5.9907722 -6.0327086 -4.002339 6.5242896 6.7313347 -4.7042994 -1.4900652 -1.5574768 8.9445095 4.3387885 1.8253514 -1.1363044 13.502022 -1.2489679 2.5659182 -8.046695 3.5579205 -3.141262 3.9816544 6.431684	Robustaside D is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and at position 6 by [(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy residue. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, a cyclic ketone, an enoate ester, a monosaccharide derivative and a member of phenols.
184937	3.7209582 7.2615695 -3.2214031 -2.8133101 -5.85652 -7.4941287 -8.604218 1.1005075 3.30808 10.6189995 11.290397 -8.671978 -2.5764365 13.880429 6.332987 -4.0564556 15.277027 -1.7039821 -15.83408 3.3439429 -2.7347143 -18.567759 -8.679183 2.176866 -6.4340124 0.15845738 -1.8757416 15.513976 -0.82229227 -10.606541 0.13517404 -1.4751501 -1.1537205 7.1537766 9.146561 2.094917 -0.5465974 7.5385656 -3.9099724 -3.1405828 -3.3881896 7.4540715 14.794144 -11.025721 -2.7998707 -5.832659 1.5587668 -1.2105067 -1.6859889 6.0605106 9.970081 -6.485538 8.63842 2.929084 1.3554368 10.193046 -5.2151337 2.1958573 -3.48684 -1.2447491 11.400056 -6.781434 -5.3134394 12.4390955 -5.2397013 -2.556423 7.152521 6.525608 1.9248743 -1.1570069 -7.7204957 0.56452686 -10.538104 0.88521034 4.6088686 -4.1815295 -2.9857063 14.326821 5.690025 9.445276 -0.98349345 -3.4894352 0.58216834 8.922127 1.3958844 -6.6553416 3.92923 -5.7525396 13.348131 -4.736499 3.1790304 -3.0921006 -2.6458793 0.41122198 -2.0803323 6.541012 3.0249007 6.3238707 -8.120438 -5.9287066 -2.8519602 -13.661827 -9.274889 -0.7053027 9.697272 7.12971 -2.5063899 -14.870907 -2.1310577 8.421049 -10.867173 2.6661558 -1.0712652 -3.2338858 11.498382 -4.0847588 1.0401025 -4.0551925 5.7459664 10.838869 3.7050834 1.023118 -5.427508 -2.878653 12.597121 -15.676643 11.480728 4.214283 -2.3030975 11.373095 3.7967632 1.7387433 -8.90533 3.4755228 13.814998 7.272998 2.6251879 2.4879515 8.750658 12.562047 -4.6568503 -1.5440122 -1.8814943 4.912825 7.2048926 -9.578664 -7.9075627 3.3692455 -7.0244656 -4.0646567 -0.4585291 -5.101082 -14.230578 2.6963599 2.971422 -1.3111879 6.3070583 4.4543605 7.2806025 -8.35504 -3.416956 3.9746962 -4.0236797 -6.917913 -6.175872 1.2552013 15.490156 5.8081307 -14.717787 -6.974453 3.4627218 9.617295 2.7037423 0.9933185 -1.98675 -6.3497963 0.78996193 6.5615897 -4.04493 3.5670946 -1.6308897 4.1800117 -14.411805 -4.1966515 3.9372406 0.4904749 -14.715124 7.4648504 2.594026 1.2014039 9.869093 2.7497308 2.324644 -4.425867 4.88402 -2.3936028 13.674236 -0.2579492 -0.19461182 3.550116 -1.2414825 -5.3589916 2.9736392 11.93522 1.6147765 4.9578357 8.587346 -2.3075497 7.3677006 6.7625666 -0.96594375 4.2235312 -3.7321692 -11.008893 5.268488 0.70098114 -2.016226 0.04217644 0.04402025 2.226152 6.101277 -10.847735 -6.7340755 -1.7010652 -2.2067678 -8.415344 2.587066 2.0795012 5.2893014 3.5957856 3.0045161 7.957653 5.551343 -6.6760063 -0.62151194 2.4972324 3.162226 -1.019724 -3.5854561 -13.908741 -3.8047137 1.3820475 -9.82346 3.9615374 -7.216321 -6.62626 0.20419562 4.863578 -7.5790234 -7.186993 3.5047944 4.340757 -4.3319497 -1.1134992 -1.75987 8.005754 5.1522813 -3.0089064 3.2475524 -2.728789 -8.178537 -1.2617159 -6.434672 4.760527 -6.843739 -5.573357 -0.12167323 -0.7617464 3.0205367 -1.902624 3.9631083 -4.205271 -3.34664 14.372443 10.667871 -2.6028461 -0.040547878 8.000006 -0.915891 -5.266597 -16.055344 -6.2553043 -2.0048044 7.128517 2.7559514 -6.281247 -9.280308 1.8796933 12.596385 4.8130426 6.051522 0.19537607 18.634142 4.458757 -4.6262026 -14.60056 6.458709 -3.7085326 1.4111273 10.741068	Nimolicinol is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tetracyclic triterpenoid, an acetate ester and a tertiary alcohol.
91862595	-7.092632 16.538729 8.248537 -4.0411644 -2.877025 -43.173847 4.284115 -1.3017182 22.987698 10.21963 2.4915583 -10.792276 -18.338722 9.120649 8.825631 -3.4474638 12.100141 -18.403538 -49.511654 25.197632 -13.283174 -36.95525 -25.454416 -12.730185 -16.697449 5.6862435 9.513061 15.1456175 2.5841694 -16.290722 6.5421433 -8.606436 4.797229 20.910847 33.92974 4.1329536 -11.557145 23.08846 3.7198136 1.8023909 -23.127232 11.663765 -0.06490801 1.0034573 -8.807797 -0.28706273 -2.0138528 16.508993 -6.648215 43.75191 18.60844 -6.1375785 21.606949 6.8749795 31.053715 1.9542089 -5.4623632 25.233492 -7.207608 -6.4330297 13.219926 -17.13279 5.499244 16.606682 -15.810393 -0.07632488 14.283054 7.4630547 -0.6226524 -14.424613 2.3131084 10.652018 -26.276852 7.0143137 -0.96909606 -12.296727 -35.57625 22.772991 0.8575961 7.181147 -23.52379 -17.690674 -11.634629 8.096048 14.345171 -9.101786 18.636837 7.212182 20.627428 -4.858125 -2.3786616 -0.88923854 -0.5912938 11.667544 -4.749284 -3.4808435 19.533857 4.3237596 -3.9048994 -8.789714 22.436415 -2.7475014 -30.786499 -4.8906593 18.106256 5.7977967 -7.5436482 4.0744853 2.767827 14.738449 -16.598497 9.704251 4.204099 -3.6461785 32.19166 -20.629265 -9.844289 14.06253 22.37535 17.894257 16.781824 7.9924245 -24.602325 -8.35281 17.416168 -39.04125 34.58001 22.017483 -25.517735 18.891521 0.86865383 13.88093 -32.89494 36.499058 46.491863 5.894822 7.9731374 -6.4769516 41.346302 28.798832 -16.08921 -1.9007313 6.434628 12.597921 47.04224 -23.424826 -16.375376 35.868385 -25.038454 3.381328 13.899542 10.703688 -24.393057 10.106301 4.479817 10.870124 40.586277 23.469942 43.24377 -10.630865 -40.620033 -0.7158779 -20.951221 -2.6217356 10.804327 -7.104801 58.99033 16.352613 -26.450804 1.6962684 16.513231 23.960388 20.149477 -5.4293256 -8.370848 1.1701008 36.254517 33.30561 -9.549575 -6.5658402 -20.977364 2.0904286 -23.559795 4.9897437 4.3308864 -4.389065 3.6302414 -14.025915 10.101628 -0.33234978 17.85654 12.863193 7.8057966 10.604889 3.4479184 16.25471 8.903722 3.9939215 6.515122 3.9943674 -0.54081297 -1.6050162 12.326634 28.497677 11.530421 -2.9998016 -0.23559561 -0.7738994 0.500956 16.146528 7.7435803 -5.3661947 -14.713553 -6.461668 -7.543153 18.612816 -7.953267 -1.8046864 13.467873 -10.2646675 -2.5526812 2.3304276 -5.2056885 23.09305 -14.261217 -18.16545 -20.254654 11.762768 4.8838687 14.408654 0.783082 6.320211 2.6579988 1.1311343 -1.4349643 1.6732267 20.506021 -0.42193404 -31.994015 -16.921669 -3.7048275 -0.7431818 -1.5991428 -6.5605707 18.748293 2.203116 1.6125157 -13.796721 -8.202135 -2.9857223 11.198352 8.082133 -12.32642 13.528767 11.301382 15.570117 2.7069926 -29.294964 -12.129157 7.5406938 -13.502489 -15.5528755 4.9295077 -2.6400878 4.3241615 -8.002148 15.720734 12.504005 23.99346 -8.56106 3.2745504 2.6277034 0.7896976 3.9013512 32.930847 30.253868 -5.8204994 -14.368513 14.263924 14.128448 -1.9251025 -2.1223714 6.7174478 1.8439999 21.99032 -19.111109 -12.792304 -5.351097 25.964943 5.887093 16.400698 -17.947573 40.73082 -6.711019 6.707443 -37.59763 -7.2187643 -8.405064 20.061779 11.400829	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc is a branched amino pentasaccharide comprising alpha-N-acetylneuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->4) and (1->6), to the galactosamine residue of which is also linked (1->3) a beta-D-galactosyl residue.
70679159	4.795874 10.070418 3.156282 -14.456035 6.3872347 -14.328009 -3.775291 11.497505 -9.456442 6.052987 13.334767 -20.293373 0.5746735 0.31140903 -2.732049 -8.694291 -7.0223083 6.157219 -23.130411 1.9588671 -15.573823 -13.064278 -3.6145985 -23.544138 -9.982213 16.03655 1.8197213 18.249386 -11.642642 -14.293566 2.3091633 -10.78145 -4.0059004 12.508084 15.698171 13.9575405 -9.570245 27.733547 -7.5613027 14.234358 -6.6776657 -16.09329 -4.5387807 -5.7968106 -22.242315 0.9005839 -0.6504109 4.893763 -0.8198943 11.462328 16.810146 4.659541 12.633538 8.33445 13.850381 -14.006637 5.8468494 -0.6337017 -2.1267717 -9.132415 -2.964228 -23.044025 9.484827 24.149012 8.483429 3.179678 2.7264047 -3.0256271 4.3167076 -5.0506225 -1.1351581 1.680288 -12.3786335 11.540717 -4.5679164 3.1054087 -8.006909 9.715756 3.5350168 7.607767 -14.384638 -3.6018016 -0.040604085 12.308483 4.246073 -4.93131 11.86819 8.479342 26.559248 -7.673506 0.29265 8.549092 10.42508 -3.615152 -0.54609776 3.9972787 4.7208786 1.0067245 7.8986034 16.276022 12.343153 10.729564 -8.842709 -3.4647791 -16.170803 5.076543 -0.74416995 3.077591 7.6000295 20.235292 -13.7902 4.118735 -18.749466 -2.206748 8.169708 1.075248 -3.5996854 8.135426 11.9038315 18.867376 23.217113 8.240053 -18.898748 1.4986223 6.7867785 -32.745827 19.31951 26.75651 0.6304047 12.857447 23.935358 -11.325256 -11.4136 9.56547 14.323704 -4.325716 7.9916506 4.2619543 30.07567 -2.386557 -13.9266 1.4168707 1.4188964 11.34056 25.171385 -30.36616 -6.0337057 22.270426 -17.086681 1.8168777 7.6156445 -0.75976634 -19.382505 7.03507 -8.713685 7.5165124 10.755983 21.7865 28.547392 -1.8953854 -16.913433 6.9009356 -13.582118 -16.42389 15.879788 0.6175744 13.993751 16.46658 -8.904457 13.828418 8.94763 23.607822 -0.7543511 0.9448427 -6.0553584 -3.8704827 32.647938 14.579634 -24.251322 -30.498001 2.8669739 3.3647156 -11.254334 -0.42402723 15.162761 8.733618 -5.427899 2.9997375 10.944369 18.713007 9.507673 27.111767 -5.5450172 -5.1838017 -0.4971154 2.034407 0.9958967 13.402698 7.1421895 1.878965 -13.634188 -2.016748 7.521307 7.0649633 7.4789886 -11.488636 1.358964 0.5961527 4.6020727 3.3862705 -4.377629 -4.6386933 5.1709623 -13.717421 -4.5396276 2.939845 -13.126961 2.285641 19.125748 -7.262412 -7.044786 9.465111 -8.605648 6.767122 -33.446964 -0.5807228 -11.319652 1.1940223 -11.899649 16.370583 2.1319323 7.1475854 -12.001283 -9.107077 6.5461364 -2.3484442 20.518372 0.04984093 -10.009315 0.9936247 -1.6977736 -3.23982 8.248694 -7.5683293 12.394076 6.67105 1.4837139 -4.989225 -6.844699 12.762338 10.189684 3.193835 1.1836058 7.4990172 0.4819684 -4.653633 10.177306 -14.027238 -11.517195 -5.516185 6.3476787 -10.527931 -2.0299506 -9.314316 14.736734 1.2887464 3.4984856 -10.451119 15.967374 -8.108784 -8.048739 -6.9268894 2.0089753 2.356123 9.705518 20.449696 -6.163609 -9.8756485 12.018117 -7.6840744 -7.3461056 -3.7750447 -7.9215183 -0.74292684 20.146137 5.4163623 2.456287 -0.2008381 12.34285 8.417013 18.290571 6.3131084 14.130979 -7.8569283 6.2600946 -18.23407 2.3709078 4.2498584 9.783576 11.401755	N-(2-hydroxyhenicosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
25473	-0.8901818 4.098258 -3.4359324 -11.450503 -3.041348 -9.913186 -6.7989745 5.2359376 1.054441 -5.5320563 11.157584 -10.2315235 -4.6352153 13.064022 5.755182 -3.7228384 8.684535 0.09550242 -21.061592 10.802587 -10.325339 -15.506749 -3.7435594 -7.7298236 3.840802 0.7865158 -1.3628726 10.05234 2.4746184 -3.948069 -0.066928595 -5.918088 10.718562 5.88823 2.2088385 10.9699135 2.1183934 3.0202913 3.6584299 0.44949824 -6.3266635 -8.782538 -4.666598 -13.822165 8.677262 3.76876 13.365466 -11.837603 -2.5357606 7.1194844 11.9155035 3.103338 9.247113 15.418821 1.885844 8.551294 -5.6642923 -4.4046383 -8.635229 -2.1387687 1.9457515 -1.7683313 -2.17557 0.28545955 -3.9012759 6.886569 6.736631 6.8294907 -6.9869065 10.744463 8.379947 -3.2679875 -7.6372924 -8.639351 -9.553413 -6.816721 -1.585479 9.392416 20.823795 15.151748 -4.5369697 -6.868603 -3.0278027 -2.2374375 5.088181 -2.9006832 -0.8394027 3.6623173 12.871206 1.0774022 -3.2833676 -3.892445 -3.5819356 2.1635637 -2.449107 9.2602215 1.3769898 4.9038606 -8.460296 5.2922134 11.160885 -11.445045 -14.418087 -5.432668 1.078237 -2.1978579 0.92896116 2.2821698 2.4274611 -1.6875138 -4.0144043 -2.8313038 -4.4722 0.76458603 8.03965 -5.09033 3.143284 1.6277616 4.243948 10.341145 10.438129 -9.14108 -9.438387 -3.0225918 8.599566 -5.5865035 7.9641247 3.0862386 -6.894696 0.166961 9.947301 -0.7550564 -20.521065 11.390495 20.525185 11.365619 -0.16564366 -10.030179 11.534603 11.274724 -3.2582676 -5.6835656 -7.003347 4.373256 13.604216 -16.634691 -3.1142595 8.078779 -7.565323 -4.408884 8.172897 -3.642718 -20.778181 2.292219 -1.5628121 -1.2443285 17.88678 -1.7959986 -10.974668 -6.0893254 -1.6443515 1.4017597 -8.08838 -5.427828 12.819711 -13.404519 19.780893 8.029734 -4.4636827 -3.2704155 -1.4870851 3.154011 14.557502 -10.079467 2.1666236 -3.4690266 8.900786 -4.041547 -5.475309 2.7806444 7.5283937 -0.8482227 -7.831165 -5.2498064 1.8560482 -3.9978297 -12.488723 15.858708 1.5643119 -1.3033558 8.690157 2.341484 -0.46787292 2.8573277 -14.313637 -7.0810003 3.1368556 -9.105138 -3.1527877 -3.5650709 0.8170377 -19.71826 5.4679666 4.7272096 -4.582809 -1.6843511 -1.7216976 -1.5835608 5.132855 0.45746005 -7.861465 15.492043 6.162045 8.772515 9.778285 -3.2779694 -5.634969 4.9664974 -3.6497164 2.3043795 7.100465 -7.8854437 -10.267759 3.5562751 -6.8045015 -4.4903417 14.713598 -14.393105 10.067869 -9.813283 8.073492 13.237981 5.286852 -1.8020557 -0.6786459 -2.676459 -0.9633494 -0.36947674 -2.2494335 5.150792 2.6289246 -13.441643 -10.194176 0.7765492 6.587241 -1.8883846 11.697725 4.592838 -9.7332 -0.4652935 0.77943176 10.604656 10.952493 -1.3893877 -11.966332 -6.878265 9.53991 -8.749616 14.803158 -10.735958 -0.7045692 -7.8672323 3.2240975 4.53249 -7.983583 1.2534983 3.2975888 4.4268994 6.239159 4.2233047 13.16145 -4.4595447 5.0121264 19.445372 17.15647 -6.7652826 5.560605 7.8737082 -2.773309 -0.9875467 -17.135368 -8.605753 -12.74754 7.766941 8.302969 -3.7395737 6.4587393 2.1496131 6.233804 -1.9412844 6.338139 1.2931969 7.235112 -10.470036 7.5464706 -5.833087 4.4203973 7.405565 7.3837833 5.6887674	Rose bengal is an organic potassium salt that is the dipotassium salt of 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid. It has a role as a fluorochrome and a histological dye. It is a xanthene dye and an organic potassium salt. It contains a rose bengal(2-). It derives from a fluorescin.
1549517	0.60080093 2.2314186 -0.5228567 -1.8912008 -0.28887942 0.27677733 -0.9666674 2.5051079 -2.6560762 3.6281672 2.9636064 -1.5674628 2.3477516 -0.8282421 0.47112378 -2.0685163 2.2935271 -1.6405363 -2.5326731 2.3930476 -2.198591 -0.25698307 -2.9239333 -2.8219965 -1.5448953 0.1973711 1.5732954 1.5802474 -1.3130778 -2.332557 -0.4841322 -0.2273728 -1.1759428 2.75349 2.5788803 0.2232015 -0.17331305 2.771339 0.7842299 0.7137779 -1.2689358 -1.3943704 -0.37378213 0.19621123 -1.9057126 -0.7192811 -0.1651899 -0.49053752 -2.199651 1.4786807 2.2849963 -0.57157546 1.6161427 1.7594218 0.9144357 0.25876582 0.30855548 0.8889401 -0.5446346 -0.6780424 0.68138415 0.06480665 0.8443231 3.0355756 -0.24965864 1.5424771 0.12635064 -0.8936017 0.7165366 -0.29210323 0.8017627 0.7119685 -3.278998 0.7662389 -1.0808253 0.70864064 -2.2979743 0.5153074 1.5969415 2.509557 -1.7639877 -0.5020178 -1.0989217 2.9408703 1.0619409 -0.5417642 -0.5050529 -0.020749507 1.4824963 -0.4102539 -1.3246607 2.2779858 -0.14099538 1.804604 -0.3036149 -1.5100162 0.59118646 -2.4513683 0.4422375 0.8245592 1.9846201 0.8087441 -1.2754135 0.3879557 -1.0944049 0.13804379 1.3853123 -1.0227789 0.08308689 2.438339 -1.8124793 -0.48801726 -2.7098534 0.060897633 -1.269228 -0.85040313 -0.21208757 0.58901334 0.18741252 2.5204797 1.0687995 -0.48339057 -0.40239412 -0.0033278465 0.9583333 -2.5470443 1.73264 0.3478486 -0.31539997 1.4016149 2.604096 -2.7234843 -2.3920321 2.4240024 1.1060916 -2.0386562 -0.65907013 -0.64556175 3.403144 0.9371758 -0.49432468 -0.64550257 1.2966132 1.4437891 1.7614086 -1.4477667 -1.220981 2.801036 -3.6139798 1.0947964 0.04684013 0.306526 -1.5088143 1.5808024 0.71529883 -0.9750022 0.3355938 2.5244055 2.8361886 -1.8495375 -2.0185895 -0.48260963 -1.4312545 -0.47039172 1.568073 -0.65695447 2.0237603 2.2875807 -0.9816056 0.32545084 -1.2403249 -0.13095364 0.024179846 -0.86327684 0.9910041 -0.564542 2.7771335 0.55680615 -1.1127036 -0.74664223 1.5781915 -0.38161778 0.82476395 0.88959384 2.6762202 0.17917529 -2.4570742 -1.0656308 0.61761093 0.23987779 3.4770274 1.648617 -0.92706144 -0.438568 -0.9682697 1.6447486 2.1079009 0.5164966 2.4270372 0.6849622 -0.6650677 -1.7960098 2.009235 1.1320282 -1.4352429 -2.073789 0.4995898 -0.55108213 0.49862978 1.4044499 -0.9072536 2.7413461 1.3236612 -0.86072904 2.037057 0.27149233 -0.88632655 -0.028778076 1.1365112 0.5662954 0.8784263 1.2898953 -1.0468407 1.729843 -4.0367794 1.8693233 -0.4116855 -0.86879325 -0.9561341 0.29785165 -0.62263274 0.073966265 -0.32617295 -1.7923977 0.67600524 1.1070764 1.6669309 -0.6747783 0.018299565 -0.590454 2.6079304 -0.081349745 1.3740375 -1.8247722 -1.0292127 -0.14979005 0.7106771 -1.6337916 -0.91895795 1.9314042 1.5483114 0.6773281 2.1080096 0.7188236 0.8062538 0.7605636 2.2893724 -3.10098 -0.24181859 -1.525362 0.19823988 -0.97896475 -1.9429806 -2.071968 -0.7837843 0.58619523 2.3537776 2.3549945 2.6070743 0.7127676 -2.7654922 -0.013785198 2.0679336 0.9479017 0.5013103 -2.345418 1.3889759 2.402226 1.4318687 -1.7321982 -2.1655216 -1.5696023 -2.3446915 -0.062189333 1.552254 -1.1023818 -0.3671978 -0.98827213 0.74028933 -0.56719816 1.9347398 -0.93932074 1.3748233 1.122883 1.0308312 -1.0189874 1.3271999 1.5046341 0.50838673 1.1650583	Allylthiourea is a thiourea with a prop-2-enyl group attached to one of the amines. It has a role as a metabolite. It derives from a thiourea.
33865	0.5058433 1.5145528 0.7540052 -4.5890636 0.3438614 -2.5036252 -0.84292525 2.642906 -2.8701608 1.9588075 2.2465231 -6.47743 -0.61509633 -0.40952307 -1.1681358 -2.1626434 -1.6726993 1.188285 -4.670426 -0.09471069 -4.1485085 -2.1306162 -1.0895882 -7.3281293 -1.6064336 3.6413975 0.35313937 5.6455226 -3.1050155 -2.8512712 1.3232156 -2.7502882 -1.5157498 3.4281309 4.9758883 3.2375996 -3.6090195 7.0078115 -2.7377982 3.4964204 -1.0093776 -5.275142 -0.41653275 -1.3299872 -6.096304 -0.4159457 -0.802796 2.1067686 0.77165914 4.801265 3.1552014 1.5150928 2.8752306 2.642335 1.8059276 -4.0188217 1.6368448 -0.8127412 0.15479079 -2.652714 -2.0812116 -6.434772 1.8484309 7.335705 2.764135 0.24263914 0.3660665 0.07872498 0.61553335 -1.7941983 -0.6933508 0.084014066 -3.3106472 2.607273 -1.5986674 -0.5350318 -0.689943 4.302774 0.91031015 1.2302127 -3.5488393 0.07360549 -0.5095999 3.632863 1.5444031 -0.61672336 2.3259485 1.2013748 7.7858467 -3.2743464 0.24072784 2.953777 2.722403 -1.3832983 0.25748536 0.3040891 -0.219214 1.17045 1.8130498 4.6896534 2.6547527 2.5542202 -2.7981215 0.023512136 -3.9947143 2.8219368 0.27933016 2.122246 1.7199669 4.772397 -3.1141882 2.0089884 -4.732823 -1.3203752 0.73138934 -1.4220611 -0.351527 2.5101902 2.4874012 6.2802873 5.893893 3.4481442 -4.158453 0.92487824 0.7584342 -7.6444774 4.340994 6.0300746 0.09455228 2.335185 7.4078155 -4.4660387 -3.0895445 2.2115767 2.989172 -1.4763876 2.284653 2.1893322 8.35951 -0.40887845 -5.314464 0.80296755 -0.17011237 2.9316301 5.7171597 -8.569228 -3.5496292 5.687345 -4.781634 0.9119564 1.5583375 -1.1920059 -4.369378 2.8134959 -2.5327249 1.0596201 2.6341183 5.522035 7.699968 -0.31701392 -4.620416 0.9494082 -3.2388859 -4.8361635 3.3417656 0.9879078 3.5791607 4.902884 -2.1858208 3.3314068 1.5333829 5.4217668 -0.94989604 0.63389206 -2.1342874 -1.8790985 6.5901794 3.9175348 -8.0741415 -8.572986 0.76304203 0.5596375 -2.2859108 1.0713197 3.8476152 2.5650034 -0.6734303 1.3624711 2.616489 5.730509 1.7178174 7.1412597 -2.1340876 -0.40842593 -0.07522942 0.63345534 0.4702892 4.0609417 3.0415847 1.3299572 -3.1038578 -0.29345784 2.2357583 3.4306126 0.8126132 -4.36268 0.78948087 -0.19496731 0.22260341 0.36654812 -1.5815221 -1.3343003 1.1775311 -5.069055 -0.8654185 -0.59643173 -3.8547769 0.17234005 4.2712054 -2.2838917 -2.2821581 2.0103672 -2.7158415 2.431923 -9.917838 0.75207525 -2.64093 0.9796052 -3.8245385 4.319552 0.23230135 1.371933 -3.583086 -2.216994 1.0676968 -0.45640343 5.509526 0.42950964 -1.9708494 0.7210232 -1.8357452 -1.1180221 2.294017 -1.3643055 2.6874962 2.609215 1.0010681 -1.456363 -2.6845667 3.0739968 3.5200517 -0.64093435 -0.4806736 1.7985522 0.7916267 -2.2563038 2.7605755 -3.78426 -4.0018663 -1.1399555 0.43682837 -2.8664103 -0.8748037 -1.2021277 3.431478 0.8101888 1.4184536 -3.194122 3.9771826 -1.405486 -2.4735754 -3.2163844 -0.15012184 1.2367475 1.9826266 5.596281 -0.805426 -1.5288897 3.533657 -2.8526525 -4.092442 -0.42721316 -2.0032747 -1.0897365 5.596007 1.2448127 -0.2512193 0.20483094 3.9389205 3.60636 4.3788404 1.9358529 3.567791 -1.4782083 0.75466985 -5.621779 2.1940932 -0.22897103 1.9139221 3.1881208	11-methyldodecan-1-ol is a long-chain fatty alcohol that is dodecan-1-ol bearing a methyl substituent at position 11. It is a long-chain primary fatty alcohol and a fatty alcohol 13:0.
11015016	3.3700068 2.0730464 -0.7002279 -3.690761 -8.652617 -2.3432236 -2.7591252 1.8431938 2.1934905 8.868649 7.2276173 -2.7549624 0.784851 9.22698 2.798237 -1.5247235 13.903455 -2.6231558 -11.493757 1.646766 -1.7672683 -10.8077345 -4.957569 -2.96087 -8.248521 -1.2289382 2.1659348 15.486381 -1.93196 -6.2009864 1.3043048 -0.7259099 -1.9234285 6.6111107 10.949598 0.5275703 0.7535447 6.822419 -1.7571228 -0.20869787 -2.349194 3.7404242 7.224229 -7.5631366 -2.7034497 -3.7920609 1.1502587 -0.45871717 -0.0067094862 7.196301 6.34901 -5.1360073 6.1147494 1.8973663 4.364142 7.4965725 -2.5543568 4.9001617 -2.2831655 -1.1424372 6.1120605 -5.6607833 -1.6215411 12.724852 -3.3294885 -0.22858638 5.2062445 1.8975981 4.940737 -2.7201984 -2.1247394 2.8451052 -10.45086 1.931553 2.0540736 -1.3718009 -6.7909985 9.222946 5.443366 5.8639894 -6.3512936 -0.35828644 -0.03325942 8.10735 3.3813655 -4.025073 2.6188731 -3.2220557 11.764072 -3.407938 -0.94134974 0.43355554 0.0065234974 3.3536146 -1.6125022 3.7187932 4.1470046 2.9856489 -0.9847532 -1.8265138 5.3631577 -8.71807 -5.7541146 -0.55939466 -0.031349093 5.0183673 -4.014436 -6.8865824 -0.12741797 8.497029 -5.5083265 2.3640497 -4.6725316 -4.3693724 4.0650845 -3.8320193 -0.98622847 0.62460303 4.7866173 9.196657 1.6837076 2.125565 1.1945397 -2.6673975 4.5039644 -12.857118 9.607991 2.9937966 -2.6864119 10.642887 3.2454736 -2.388681 -12.132641 6.206263 10.138501 3.5461595 1.3988194 3.601029 12.718377 8.982836 -7.488046 -1.6070861 -2.0085258 4.6445847 5.5047245 -13.556169 -6.4965496 6.9849973 -8.25004 0.20617293 -4.353014 -1.9804904 -11.722094 5.8443036 3.540245 -1.7133284 3.3972132 8.170649 11.45162 -5.6963773 -6.873187 4.811379 -4.206826 -6.11609 -6.378619 1.7884626 10.031438 9.367284 -8.97592 -0.9270338 4.3314013 10.680825 -0.934234 3.339678 -3.3404093 -5.1059313 3.7606301 9.355985 -3.6051085 -0.1631256 0.58537996 -0.00280118 -7.615458 -0.04682459 3.1505237 -2.5728338 -9.474755 4.4188256 0.5553004 1.623451 7.554198 6.815987 3.6377234 -3.0769007 6.7318044 1.4162849 8.103112 -2.4137366 2.6838148 4.8320837 -0.6138247 -0.679313 5.2720428 8.639638 -1.9216346 0.7388469 4.2021337 -1.0439153 3.2453854 4.2168064 1.1069725 0.40609437 -2.5016713 -7.041536 2.7771165 2.3815792 -0.47782028 -1.8702826 4.760407 4.8879223 4.0387626 0.27399257 -5.506136 2.8878229 -6.708315 -3.0103502 -2.1301575 3.5194905 2.8027735 4.5145493 1.9921885 3.2782629 2.994462 -5.7957864 1.5038692 2.9249032 5.436275 -1.9251616 -5.0364428 -9.080227 -1.452529 4.2972226 -2.3912165 -1.4328347 -2.8124914 0.00030483305 0.51797754 2.587737 -4.280142 -3.2103648 2.333117 4.959733 -1.0977166 1.6750896 -0.7360058 3.9317741 3.1483564 -4.5643477 1.228137 0.029332519 -5.4995213 0.62296957 -4.5075197 -3.8519921 -4.5530424 -0.27029616 1.6874768 0.25900158 5.581422 -1.9873465 -0.601143 -3.800219 0.3712154 9.809481 4.547302 -2.6168563 -4.261705 3.423176 -0.39759693 -3.8465128 -14.244833 -1.1728925 -5.833662 1.5966027 1.3038716 -5.0639 -6.128487 -3.0704343 9.3456745 5.389846 7.2069807 -0.59398425 12.81537 1.1475315 -3.5543804 -13.503693 1.5245792 1.472835 2.153079 5.6999407	Vitetrifolin D is a labdane diterpenoid that is isolated from the fruits of Vitex trifolia L and Vitex negundo. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a labdane diterpenoid, an acetate ester, a tertiary alcohol, a carbobicyclic compound and an olefinic compound.
91666404	4.0809717 8.924953 3.8267832 -9.490261 4.4212165 -7.7585216 -2.233174 9.225987 -4.674877 5.241245 8.604792 -9.94791 0.36154357 -4.6503525 -1.5055106 -6.1720896 -1.8406057 5.6141334 -13.740986 1.8286867 -10.011071 -8.035376 -2.6727915 -16.897541 -5.2741694 9.989352 2.0935228 9.999959 -8.251105 -8.525912 0.5984183 -6.832402 -2.1877577 8.635112 9.711864 8.196288 -5.125936 19.503004 -3.8988585 8.3389635 -5.4362855 -9.784722 -1.6054386 -4.457698 -13.240378 0.42054167 -1.4032705 3.9111052 -1.7169409 8.272394 11.1685915 4.16977 8.1746 6.5564017 8.04465 -9.793051 3.0904386 -1.1018962 -1.1834657 -5.9352083 -0.9541295 -13.126329 4.8289347 14.846579 7.0453453 0.06150966 1.4507917 -3.0551562 4.4446135 -1.0030637 -0.6777992 0.040446907 -7.2640204 7.8221307 -3.1191995 1.0203481 -3.4474468 6.8597956 1.6934712 2.4917006 -9.426079 -4.6842327 -0.4100564 6.605383 2.6520226 -1.0597181 6.702501 6.3408213 16.750334 -6.4968414 1.8792409 7.868002 6.29322 -0.7129856 -0.38981277 -0.22882175 4.6122036 -1.6162057 6.9476995 9.333194 8.635745 7.866347 -7.1375356 -1.5673168 -10.278814 4.134863 1.8481061 1.4813106 4.744112 13.387357 -8.341004 4.5626807 -10.422892 -1.1535728 5.5011744 -0.6290233 -3.3107414 3.4999774 6.7192707 11.3196 15.147385 4.498075 -13.410634 -0.71786785 5.282102 -18.382368 11.386252 13.985602 1.5144391 10.292403 14.566698 -7.319433 -6.7833366 7.8511534 10.753272 -3.0127676 6.220776 3.424213 19.662659 0.5351471 -7.7520337 0.32458022 -0.114268765 7.890067 16.574425 -19.68507 -4.7030654 17.220884 -11.838649 3.105747 6.6058197 1.0329605 -9.2635145 3.0119238 -6.9814515 5.356864 10.447607 15.627752 19.23707 -2.3723507 -13.278087 1.6157428 -10.132658 -9.130925 11.596647 -0.9927161 10.535649 10.416283 -9.362847 9.063603 6.17395 12.243655 0.13808435 -1.1988847 -4.0543365 -2.4214697 19.59907 8.605345 -13.049193 -17.031826 1.1395038 1.6919733 -7.0912485 2.0553124 9.079581 5.9317575 -0.5561639 0.9612536 6.5172153 10.106925 4.207717 17.266058 -3.8137653 -0.20703284 -2.7074962 1.93178 2.098744 7.7559767 3.8013778 1.0882428 -10.696199 -3.2176347 6.1961465 8.0317745 2.8944335 -8.421872 0.285509 0.9256272 0.8294194 4.1791825 -4.207455 -2.2305918 4.853263 -10.280592 -1.5515697 0.47076207 -9.764161 -0.22413227 12.950982 -4.0541143 -4.326855 6.95294 -6.196086 6.7643986 -21.978706 0.14500481 -6.2658916 1.8781556 -7.144954 8.05791 -0.90239453 4.293336 -8.051382 -6.7381334 1.5917857 0.022286423 15.058683 0.36435425 -5.666793 1.1002471 1.6444612 -3.071825 4.892187 -5.5809803 8.353219 3.5432878 2.5980434 -3.9354181 -3.5608122 9.091417 8.619447 -0.13028374 0.5024091 1.7600429 0.38868245 -3.4141 7.3557773 -11.754715 -7.982196 -5.0969796 2.41904 -8.140454 0.29064882 -5.985094 9.40941 -1.697509 1.5699896 -6.4595985 10.407961 -6.1697454 -5.6037455 -2.1316082 3.550424 0.15752098 5.788212 14.397195 -5.353509 -9.9557905 8.298189 -3.1675181 -3.7879324 -3.0527432 -5.4347405 -3.4501452 13.084993 1.7931724 2.3372734 -0.777128 8.488936 4.22584 12.058648 1.6590507 8.477289 -1.6213522 5.569278 -11.003465 3.6849406 1.147242 6.864834 8.345331	N-icosanoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. It is a conjugate base of a N-icosanoyl-sn-glycero-3-phosphoethanolamine.
129626759	5.0083942 20.475576 3.7970903 -3.129135 8.096478 -27.677017 -10.498629 14.757959 14.677745 10.585738 11.456037 -18.518167 -8.041546 18.699825 9.229382 -5.262942 3.7316191 -3.8661232 -34.00682 11.532555 -17.092531 -13.132606 -23.479916 -6.587328 -15.912998 2.188064 -5.430841 11.579026 0.2617097 -14.71917 4.0817 3.510353 4.7091274 6.706216 22.04595 -0.28459412 2.2273135 13.998986 6.005558 -7.3415184 -14.219467 3.2679482 -4.83173 -4.9135404 -11.3370495 0.29375607 6.0583305 1.1678904 0.39650536 9.3488865 17.238352 -6.171578 11.366814 8.58136 15.063072 -5.583334 -2.3034701 -4.6996837 -11.611662 -9.98476 2.9642396 -7.8987236 5.6823335 5.6823626 -7.4973173 -0.20899478 3.6140025 3.2762308 2.2633677 1.9823835 0.0054977536 1.7424371 -15.128654 3.2250175 -2.710681 2.90114 -17.403765 13.618298 4.87906 6.6213717 -3.7989435 -9.62316 1.8090124 7.1989183 -1.4321227 1.3413346 16.57875 5.336718 10.851173 -12.084407 -4.496893 -6.0829167 4.130634 -4.07683 -7.068594 -1.5100927 11.926442 -1.3267169 1.0190365 -2.6231475 5.553541 2.5140145 -15.4559 1.3568511 6.193657 -2.9626157 8.31208 -2.4176514 5.8246045 14.287695 -13.04103 0.18453528 -4.0344815 -5.8978033 22.329748 -3.854865 -0.64110976 0.7590265 21.121109 10.804278 19.51118 -3.8392768 -29.486286 0.07875024 14.71449 -18.679157 30.533506 11.46648 -4.6390657 15.133268 4.998908 4.425999 -16.886696 19.028316 30.349068 5.7663417 9.797155 -4.838984 20.308657 18.750038 3.0286193 -5.0958037 6.592395 12.504496 24.969233 -10.958938 -5.777719 26.361877 -22.765879 1.8792454 18.66769 1.2697864 -26.25878 -2.0814056 -4.4963193 5.345768 21.08201 16.491161 18.796898 -9.145426 -8.091481 -0.42772067 -21.88619 -6.7732115 5.9578958 -15.51652 35.06409 8.50136 -9.462541 -2.9832175 7.2999315 0.9924929 17.280907 -11.622658 4.420287 -3.7197795 10.428354 0.44359666 10.508585 4.1681967 -5.0116677 1.3544116 -2.0277395 -9.917638 13.544946 -5.3015194 -0.663978 -5.831775 -0.31481856 -8.086424 19.390888 2.735224 -0.63823724 -0.0077090263 -8.451983 3.6050305 -4.997278 -9.311489 -3.9170208 -2.7697673 0.33820507 -9.07121 10.78061 16.522585 7.1592317 6.1552362 2.2276843 -9.794101 12.526244 13.633302 3.0779352 5.0258718 -2.5005093 12.976542 -3.8949187 14.44098 5.748921 10.422829 5.39554 -5.438585 -2.2209606 -26.071804 -7.8774624 4.214177 -9.998756 -14.687771 -2.8129663 -9.194321 7.193466 -8.265773 -3.1628966 11.513482 0.88759685 -0.66612244 -1.7129719 2.3633716 16.350794 -2.7142713 -2.515727 -5.662164 2.8264449 -10.273711 -7.673378 -2.5524364 11.574847 -0.013640434 2.4218338 -7.1743903 -1.1374108 -6.554737 8.531255 8.260121 7.225167 -0.47337532 2.1106744 13.968662 -3.2770839 -23.654705 -7.55085 -4.960138 -7.4694586 -4.3606305 1.2845676 5.1758704 2.1234984 -5.6227612 1.0183756 5.118395 1.174065 1.575677 2.0697234 9.162141 10.7423725 -4.115937 25.363937 4.308804 7.196089 -11.927558 -0.31605744 6.7928934 7.280283 -11.046702 -3.4948027 -0.3711224 7.4087243 -15.954863 -1.679203 -11.962276 4.404094 -7.979106 8.959609 -0.21861249 14.034171 -7.665223 4.2048974 -11.815024 -5.9007745 4.595787 -0.058024958 4.7481656	PApA(3-) is an organophosphate oxoanion obtained by deprotonation of the phospohate OH groups of pApA. Major microspecies at pH 7.3. It is a conjugate base of a pApA.
91828214	-9.6451 8.589761 -17.690199 -2.172465 -8.2287855 -18.731073 -11.896231 3.1944604 0.74961925 10.489542 12.088777 -22.034903 -3.9325929 24.20513 2.8629408 -3.0585673 17.430021 4.1220145 -30.9993 15.599506 -13.677662 -18.305193 -13.511555 -10.642118 -6.78032 -3.5004826 -2.734046 23.558514 -5.149813 -18.745941 4.554621 -11.865124 6.8213463 23.09009 17.489775 7.282101 -1.4886192 1.4145533 -7.961475 -2.6552858 -6.89966 13.764128 6.759853 -5.6854944 -12.84729 -11.265139 18.492622 -3.7270637 2.995006 12.317388 19.499708 -7.46599 14.073171 9.253524 -3.4560976 2.5829034 -9.288319 -2.3481388 -14.971992 -4.7840366 4.6710954 -5.8430033 -1.7221977 21.082531 -11.884367 -1.8379757 12.223775 15.338947 -2.2979853 5.4461927 -5.483157 5.4109178 -17.88021 -5.5848207 1.2917602 -11.313446 -21.693922 26.54208 21.059555 23.534222 -4.1014004 -11.59288 2.859488 19.911705 -0.69237626 -5.3503633 11.104437 -8.711349 33.997818 -18.717789 -9.1643505 -9.958786 -2.7507596 6.6245174 -16.105827 17.392925 2.9538083 2.8429873 -9.658858 -2.7102346 0.15278597 -20.126518 -25.522291 -2.6648607 23.093409 3.2169743 -0.7424304 -15.297715 -10.358299 20.780659 -12.218028 -9.5137005 -16.258432 -9.861802 29.27869 -12.743422 7.389263 6.864062 15.1705265 19.680145 3.3853328 -5.124633 -16.329231 -1.4894824 28.370974 -26.751646 35.850025 19.351141 -3.838813 18.16924 15.992202 0.17708144 -33.58615 16.983654 36.23902 7.0356708 9.476354 -2.7837648 14.794381 25.113058 -4.0431843 -7.572668 -5.5620947 14.8852215 26.483103 -8.33364 -12.059231 20.177008 -21.973108 -5.0329547 15.521093 -8.417242 -41.72634 7.0110645 -3.932487 -10.833586 20.849405 5.459251 10.662266 -25.932182 -15.41706 0.2738094 -31.401499 -5.319163 6.90286 -18.577246 43.65468 20.94928 -19.59556 -19.052547 -1.7284722 9.913745 25.484756 -0.04660192 -1.7019697 -14.563963 11.205431 20.10766 -12.2683525 7.9342012 6.3407583 -0.0029079765 -18.112907 -9.041625 13.800743 -10.906938 -12.875309 17.571152 2.480451 2.4321265 27.36373 1.6807971 6.0565863 -3.6792955 -6.818965 -0.05339636 9.699 -1.1506666 -0.29379424 4.172391 6.888699 -23.327873 6.3552256 19.147633 3.2018814 11.41734 9.946952 -13.049528 11.744323 7.571799 10.642593 7.3039823 8.163492 6.596686 12.79179 15.299765 -0.031469546 1.7405126 -14.914141 -3.312478 13.679443 -30.992369 -15.603786 -7.5191126 -26.980337 -8.41044 7.39884 -11.039649 -5.954831 -6.140933 4.0154877 15.709975 7.6569815 -5.2847743 -1.7794197 4.2582636 -0.2751157 1.2743657 -0.3230042 -8.893863 -0.5840831 -20.831257 -17.02557 1.2045873 -1.7909819 -9.2400255 12.701608 3.062426 -14.305401 -4.430002 23.44499 17.74599 2.697801 5.788216 -15.225035 10.795987 15.805792 -15.951634 1.474319 -13.89754 -8.704923 -13.055191 -26.950808 3.661138 -18.80933 -3.2067738 -3.307208 8.01558 14.95179 14.071671 8.805721 -16.267408 1.0277303 24.5386 27.100494 -15.262667 5.328265 8.912587 -10.408075 -11.3601885 -32.519176 -11.600612 -12.601947 24.436136 13.261143 -14.198108 -3.3864145 0.18281245 19.208239 1.1666332 7.5592985 -11.338236 32.2811 -10.326853 1.6090033 -30.25721 5.929728 -0.9608758 -1.806839 13.961387	UK 63052 is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a cyclodepsipeptide, a dithioacetal, a heterodetic cyclic peptide, a hydroxyquinoline and a peptide antibiotic.
5288266	1.2381938 2.9773364 0.19750431 -4.472149 1.2880934 -4.0229506 -1.156323 3.847071 -3.9802356 2.1457567 2.7623389 -6.9698505 -0.108452864 -1.9978648 -1.262661 -2.5904748 -1.0470024 2.3089237 -6.5131054 0.7187378 -4.357919 -3.7056932 0.6458787 -8.768293 -1.5466238 3.9509575 0.8717212 5.2241178 -3.9023914 -4.216571 0.4988107 -3.27845 -1.0044965 4.7557406 3.9333413 4.672534 -3.1649492 8.941544 -1.6945313 5.4804244 -2.5791612 -4.249268 -0.48961756 -1.0406597 -7.0288377 0.12144077 -1.616467 2.2360873 -0.011040259 5.327383 4.1516395 3.0501382 3.353686 3.8192184 2.6825607 -4.01243 2.020549 -0.41439068 0.5919818 -2.6216474 -0.5660201 -8.056868 2.5416648 8.3879175 3.1855083 0.5177974 0.38627738 -1.0921426 1.6132951 -0.6841595 0.41849875 -0.4829995 -3.4998403 3.9268305 -1.6552119 0.1505614 -0.59729254 3.7399044 1.114824 1.3998778 -5.0135984 -1.8125281 0.44416735 4.8537674 1.9982586 -2.086132 2.190748 2.3317778 7.8476686 -2.928625 1.1837659 3.9704208 2.6342733 -0.2604138 0.8556431 0.31041098 0.10580233 -0.72949463 2.6074512 3.8442755 3.5132582 2.6098328 -3.8700542 -1.8349582 -4.742576 3.144557 -0.6502221 2.2392445 1.0784423 5.8573694 -3.4204998 2.6504056 -5.6371303 -1.3094417 0.77552545 -1.2836447 -0.3983227 3.7481694 3.6423655 5.8251743 6.3958054 2.8516073 -5.0173697 -1.0388515 1.4596851 -7.478665 4.791882 7.269558 -0.68089736 2.9306657 7.58461 -3.5382662 -3.562225 2.8896377 4.451729 -2.2709737 2.0017104 2.1467834 10.05799 -0.8150421 -5.0120816 0.21061221 -0.47814426 3.7839863 7.582601 -9.8582 -3.1523428 6.2485027 -4.5349536 1.767984 1.7886403 -0.6643237 -5.5073104 2.3921032 -2.885789 2.2578707 5.08807 6.8977423 9.080353 -0.3015974 -6.842043 1.3289093 -3.3222175 -4.972906 4.337533 -0.30481842 5.703399 5.1946588 -3.143854 4.397325 2.2346199 6.356581 0.2159381 0.85539556 -1.8483382 0.05719576 9.329362 4.355372 -7.7959046 -9.185958 1.2708554 0.019098267 -4.2349386 1.3179024 5.272015 3.2025557 -2.5774953 0.6877351 4.1976733 6.10759 2.6535187 8.480376 -1.9053547 -0.29968083 -0.5767575 1.3708296 1.622688 4.219769 3.3201208 0.41407907 -4.549492 -0.59833276 1.9722488 3.0201302 0.9535622 -4.8210692 0.8973662 -0.030131226 1.0779165 1.5502895 -1.4567093 -0.055288672 3.1223567 -5.3957953 0.7235053 -0.94218886 -5.2682943 -1.9342078 5.534728 -3.0065482 -2.5223253 4.338662 -2.9522815 4.0477223 -12.116041 1.2006359 -3.5968997 1.8043492 -4.597579 4.7772756 0.3442287 1.6296545 -3.5773282 -3.3292925 1.3499624 0.14399114 7.1384916 0.38901207 -3.568231 0.01260262 -0.50290287 -1.5507253 2.1408937 -1.3110484 3.647018 1.2994738 0.98717767 -1.681457 -3.6791239 3.491613 4.951318 0.10215853 -1.5446649 2.164942 -0.006012395 -2.0874078 4.9451895 -4.379862 -4.0514293 -2.133114 1.3240752 -4.3747754 -0.30864057 -2.9312425 3.1636302 0.92462814 1.194117 -4.7048087 5.2418675 -2.284312 -2.5363562 -2.4846272 0.7781608 2.0173829 1.6778235 6.0817547 -3.1319814 -3.0374274 3.6507664 -2.9230208 -4.3821955 -0.318057 -0.52838063 -1.1327004 5.7560997 1.733039 1.1004256 -0.30758178 4.105618 2.3163621 5.791198 0.9101561 4.7421336 -1.7895557 1.0345539 -7.1184916 2.859702 -0.3234346 3.4558127 4.2134724	(R)-3-hydroxytetradecanoic acid is a 3-hydroxytetradecanoic acid that has R configuration at position 3. It plays an intermediate role in fatty acid biosynthesis. It is a 3-hydroxytetradecanoic acid and a (3R)-3-hydroxy fatty acid. It derives from a tetradecanoic acid. It is a conjugate acid of a (R)-3-hydroxytetradecanoate. It is an enantiomer of a (S)-3-hydroxytetradecanoic acid.
54675870	-2.049794 3.534085 -1.9056553 -4.2292876 -0.6983696 -9.55048 -4.0839367 3.3346374 -0.5575771 1.3356059 6.5689654 -7.631188 1.9613365 7.188115 6.453472 -0.1940833 4.582072 0.29025084 -10.728581 4.9632735 -3.285173 -7.070421 1.5940086 -7.5453568 1.3666167 -1.3002503 0.007341452 7.2470865 -3.3200493 -3.9049206 -0.9609769 -2.570691 4.132224 4.908763 -0.11293981 5.5140705 0.84423035 3.1539104 1.4123025 0.8928475 -3.441607 2.5394185 -0.6560116 -7.0151906 1.8477051 -1.1175108 6.9812875 -2.737355 0.3136807 6.750214 7.066385 -0.17102808 2.5571291 4.6493754 0.23866358 1.0875163 -7.0730615 -4.019369 -2.1149342 -0.3632081 -2.3816848 -3.2095938 -1.8573806 0.6212374 -1.7844149 0.083763145 2.3542962 1.2844696 -1.5912915 4.5853143 4.801062 0.49005544 -1.9360878 0.7505941 -4.145741 -4.878193 -8.129041 7.085183 8.304007 7.4188476 1.2329917 -6.0691037 -1.0038072 -0.18287817 1.3545507 -2.7311497 -2.057077 -0.45404077 8.334715 -2.1344128 -1.8070216 -4.7564683 -0.75234395 1.5568743 1.8833462 1.4844563 3.0729678 -1.0357322 -6.4910617 -0.28286391 0.8004185 -7.248409 -7.77897 -3.1260135 3.2681122 -0.21243383 -1.780498 -4.799983 1.7999291 -0.8056942 -2.7236433 -2.4203253 -2.5836165 -0.18151611 6.830307 -3.3184018 2.7552447 -0.11507392 1.5565976 6.6754856 3.6519063 -1.2912376 -4.889906 -3.4539907 7.1182885 -5.8464227 5.5255666 6.46222 -2.9443133 1.3668687 3.0364144 1.5283209 -9.574312 0.2981204 8.887692 6.625675 -2.3547482 -4.6439095 6.505703 6.9558163 -3.6209917 -1.8602076 -3.643507 3.2738318 9.870336 -8.868211 -2.355052 1.2165346 -5.267465 2.1930556 7.6789627 -2.6728158 -12.838711 1.9787449 -1.6729312 3.052102 7.5055246 0.60193115 0.36440864 -6.311685 -4.0962806 -0.56270957 -0.9995762 -2.5998535 7.3626 -4.870254 10.933842 4.5178976 -4.6014514 -4.272515 0.38614577 1.724608 6.789163 -1.3953015 1.7350415 -0.9955178 5.4797626 3.2356558 -3.6133673 1.7568114 5.2939997 -3.1940832 -9.75543 -2.3414228 2.4521947 -1.9023697 -6.8087673 3.1901546 -0.9640633 2.8390863 5.6266184 -0.029456511 1.6834908 1.1359404 -7.701509 -1.1079125 5.6832385 -2.1268687 -1.372972 -2.5490646 -1.0827821 -7.773613 2.090822 4.208688 -2.056814 -0.7819256 1.4861726 -1.2116606 5.653405 4.2466097 -1.6032163 5.9506273 0.5873658 -1.3346072 5.5527873 -0.14196089 -2.8755283 2.8895357 2.3346674 -2.6095557 2.175551 -4.735815 -7.4108505 0.10093567 -6.82205 -0.8446622 5.6172686 -1.1228015 0.9764688 -4.7180767 4.248243 9.291191 0.87525034 -2.5605981 -3.2724838 0.48933926 -2.3433154 0.8021523 0.2011165 -1.999097 1.1477501 -3.5561283 -3.993195 0.79713017 1.231082 -3.9085078 3.1487 1.099906 -2.3673856 2.1952267 2.8848622 6.1799884 2.2215357 0.63907224 -4.7304773 -1.039132 2.40193 -5.0522366 2.082139 -5.3910356 0.37287286 -5.7783375 -4.2655525 2.2727864 -7.4407077 -0.009533871 -0.47035477 1.6196848 1.0749899 2.8929033 2.804037 -1.7765485 1.8336955 11.725385 8.166533 -3.381765 3.3232517 4.0051436 0.8673329 -0.48477846 -7.9620786 -5.6982517 -3.327315 4.781401 5.5958567 -5.419532 4.3695145 -0.71254236 5.20402 0.64090055 2.936744 0.95942557 5.5224066 -2.4793909 1.9290893 -4.8091955 3.2519445 -2.594964 4.172 4.6704097	2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid. It is a conjugate base of a 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid.
443884	-1.2956603 5.1815634 -1.3893926 -3.2432005 -0.021386318 -8.21152 -6.2876625 1.4876994 -1.6527004 1.2493768 2.4435644 -4.064005 0.011964202 6.8017325 2.8241813 -0.88522685 4.2301545 1.7085345 -7.3806295 7.2833114 -5.935974 -2.7993274 -4.26717 -5.3496184 -2.2218094 -0.63209283 0.18573365 7.4851613 -2.6159744 -3.8395765 0.9971982 -2.255653 1.5332916 3.5014534 4.8664775 3.0753639 1.4770921 2.9984035 -1.8429041 0.9299304 -0.26125702 1.0924165 1.9418162 -2.2380939 -0.51047766 -4.1728683 4.986192 -1.3314261 0.80431116 5.3932157 5.2137666 -1.9614491 3.5445342 1.5494791 -0.5734128 -1.6232284 -0.78051907 -1.8844556 -4.969297 -1.6951611 -1.54573 -1.1845586 0.22289312 4.007366 -3.0621345 1.5527091 -1.3291941 3.3080814 -1.8966367 1.5347302 -1.4738785 5.2947335 -2.625151 -2.3958669 -1.4097545 -2.5928779 -6.7868176 6.3416896 6.021956 9.334691 -1.3742645 -0.77789307 -0.005114816 6.0010753 0.62251556 -2.844799 4.4168587 -3.5001214 9.718027 -4.0725574 -1.1674759 -1.5360882 -2.4985332 1.8896788 -0.70881325 3.8901196 -3.1064785 1.7661908 -5.543397 -0.109756395 -1.0847576 -5.077264 -6.7850676 -1.9346404 6.28931 -0.3657372 0.09759843 -4.8446 -3.040854 4.1283526 -1.3852655 -5.230085 -2.8886209 -1.5094332 9.3167 -7.195013 3.1503365 4.292805 4.3774714 6.7177515 2.611095 0.05283386 -4.886665 1.1280621 8.729831 -8.224439 9.3069725 5.8948164 -0.649759 4.3362336 7.868024 0.970015 -9.613561 5.68583 9.868747 3.223522 -0.11442601 -3.1066484 5.442818 8.395128 -3.9538367 -1.39751 0.85245585 4.71395 8.303348 -5.6427813 -2.8907146 3.9625869 -7.4190125 3.2132232 5.3126884 -1.747952 -10.954675 1.9682556 -0.77343965 -3.3894508 5.6734734 1.0021023 3.7997797 -6.9123306 -5.445427 0.9991031 -5.754707 -4.5362964 2.0117047 -5.7532163 9.8168955 3.7328339 -3.9602704 -2.726313 -3.018219 2.2230237 5.1773915 -1.2469311 0.805357 -3.8859494 2.3977492 6.8184023 -5.984573 -1.9769014 7.0661697 -0.11544068 -4.24588 -0.49259263 5.72373 -4.14122 -4.6389084 4.0572443 -1.3661858 3.3955398 8.592765 0.32849592 -0.5289726 -1.958072 -4.3794956 0.115293816 3.9779005 -0.4979376 0.5191814 1.2147504 4.972483 -8.859638 3.4207914 2.4738324 1.1455189 2.7040312 2.4474196 -0.4349861 3.1274912 4.496861 0.20328721 4.8750653 0.75607854 0.0023317784 3.7677317 4.4048295 -2.0816631 0.74543905 -2.9636326 -2.9482641 3.3016784 -6.752337 -3.1956482 -2.3297946 -6.6763506 -1.6040401 1.2106948 -2.718348 -0.0031921566 -0.60294235 0.79929686 3.774396 1.7492453 -2.0023434 1.2215799 0.8229994 0.38025582 1.5428188 -0.93247354 -0.38262028 0.12622854 -6.5784855 -4.231675 -0.7599966 0.91253525 -3.1191647 1.5893168 1.2461207 -3.6655545 0.90722585 4.38364 5.7721252 2.8472667 -0.048451424 -3.0660224 -0.84794885 5.330717 -7.5650268 2.1336193 -3.005898 -2.3504274 -2.3669045 -6.0340548 0.12081462 -7.0814924 -1.30414 0.6944167 2.1536007 3.867627 2.0924177 1.236653 -2.7157803 -1.2733682 8.918215 9.955776 -3.8558676 3.318167 2.1193318 -2.2675476 -3.47539 -8.607342 -4.1940465 -5.1484785 5.8328347 4.4986906 -6.6538134 -0.43001395 0.979214 6.572349 -0.17815082 3.145725 -0.054143682 9.984738 -3.8906875 -0.54532874 -7.280456 0.98219126 -1.2202315 2.8752813 5.415765	Ergometrine is a monocarboxylic acid amide that is lysergamide in which one of the hydrogens attached to the amide nitrogen is substituted by a 1-hydroxypropan-2-yl group (S-configuration). An ergot alkaloid that has a particularly powerful action on the uterus, its maleate (and formerly tartrate) salt is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has a role as an oxytocic, a diagnostic agent, a toxin and a fungal metabolite. It is an ergot alkaloid, a monocarboxylic acid amide, a primary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and a secondary amino compound. It derives from a hydride of an ergoline.
272833	-3.1044397 3.175853 -3.2503645 -3.0824935 -1.868234 -9.827975 -2.4797738 0.2351076 -1.6072465 2.5001929 4.1005316 -5.462846 -0.62062556 2.1778069 0.20951855 -2.6541984 2.812509 -1.2739676 -7.9559784 5.4913626 -4.594097 -6.0135036 -2.43655 -4.1932173 -2.2255204 -0.37837398 1.0666637 5.069677 -2.2326608 -7.1760874 -0.037689984 -1.6311865 1.3812727 7.212506 3.6729438 4.8045154 -0.37026596 0.3635613 -2.780582 2.9850006 -4.22439 5.2148957 3.361217 -2.1369908 -5.9920397 -2.5749109 4.945731 -0.74873954 -1.5473471 2.256841 7.492581 0.6039592 3.7397 2.5144334 0.504462 1.6615118 -0.41577947 0.088935226 -3.286716 -2.1075587 2.8065312 -3.0621355 1.5305805 5.7652817 -5.9997354 2.7396653 3.6378522 2.7960613 -1.7187347 1.3486595 -2.183207 5.688576 -8.638078 -2.0736504 -2.9064662 -4.5818276 -7.2346597 3.984466 3.9970405 8.180042 -0.86655706 -4.508479 -1.3887151 4.738116 0.3791863 -2.1820827 2.4301252 1.4565638 8.959334 -1.618546 -4.3124156 -4.9509068 -1.1870903 6.4215746 -2.4812593 4.578622 2.3670497 1.6734782 -5.610327 -0.8012117 1.9961826 -5.817949 -5.338359 -1.5859352 4.2437234 -0.571513 -3.1002192 -5.0818677 -2.8025992 5.9555078 -2.875603 -4.313783 -6.4144206 -3.246634 4.319073 -3.9342718 4.8179026 3.4932625 0.85567486 5.379049 1.5375438 -2.507181 -4.163672 -0.93560284 8.782268 -8.738951 10.762777 4.949279 -0.24121238 3.3611023 5.470327 1.5857394 -9.286721 7.0252476 9.121319 0.8744676 -0.80708766 -2.0785515 6.2780333 4.519432 -2.7974856 -0.756292 -0.6350602 2.657329 12.764933 -7.8096967 -4.1278477 7.0137825 -5.096647 -0.70134616 5.9954844 -4.644866 -8.717772 2.842364 1.3705487 -2.3793914 6.346955 1.7021501 5.75282 -8.649709 -6.045594 -1.148037 -8.743363 -1.5107594 -0.2546223 -3.8547893 17.167992 6.718495 -6.7362003 -5.2328987 0.13670662 2.3891828 8.269245 1.543084 0.12515967 -6.683301 7.746548 7.0952067 -7.2296057 -1.4440539 3.3524778 0.49702322 -6.0697203 -1.3493546 3.0872412 -0.8568466 -5.354479 3.763781 0.2258344 0.03857293 10.437749 -0.21536642 3.364061 -3.5066104 -1.0921214 -1.5759372 5.0113373 1.3733987 -0.40017453 0.00803981 -1.3140824 -6.5424824 2.3526247 7.2132926 -0.3030569 0.89524776 4.7950964 -1.691311 4.684465 2.7625604 3.8100867 1.3702222 0.74220836 2.6737309 4.1977577 4.301571 -4.6929684 1.584967 0.9649629 -1.3035285 3.689635 -6.465454 -6.2227454 -1.7377627 -8.549224 -1.9793351 2.1770756 0.8480567 -3.3318293 2.3324988 2.5605135 7.3005147 -1.4430436 -1.9077635 -0.99963695 0.5099638 -0.88214576 -1.2369214 -1.7600931 -2.6649413 -0.17070624 -1.4520262 -2.3322768 -0.32208833 -0.7828029 -2.9984605 2.0625973 -0.2855297 -5.0933313 -0.1369648 4.7623625 5.901079 -1.6575917 -1.0378166 -4.127875 4.1597543 4.413497 -3.1070287 1.8098547 -2.5971875 -2.7161202 -3.3274884 -6.1486773 0.7512922 -2.940115 -2.9233673 0.964541 4.6929097 4.3667083 1.0870701 2.2622967 -2.8483882 2.2079532 7.1163826 8.768946 -1.8785927 0.503801 2.6499343 -3.086165 -1.8699691 -6.705592 -3.6131814 -2.750496 5.834262 3.8526132 -1.8768795 0.37118256 2.4958324 4.7305512 0.35565826 7.617086 -3.697173 8.552818 -2.6435041 -0.9541121 -10.105332 -0.21933734 1.7618225 3.5433407 4.6555166	Phenethicillin is a penicillin in which the substituent at position 6 of the penam ring is a 2-phenoxypropanamido group. It is a penicillin and a penicillin allergen. It is a conjugate acid of a phenethicillin(1-).
5315393	-1.5606133 3.0407763 -2.5712929 -3.4908516 -2.6899266 -9.126121 -8.188214 4.2722507 -0.7830748 5.948906 9.639405 -12.148528 -0.0113411285 15.805869 10.083155 -2.888095 9.458907 -0.886418 -15.912674 4.5263357 -7.074182 -11.898113 -2.3061967 -5.6391945 0.8608352 1.0913951 -1.1262547 12.273239 -3.417059 -5.648551 -0.52690274 -3.3355021 4.0026817 4.530249 2.6822758 4.335137 0.22710744 4.240765 0.9651328 -2.3412278 -0.98286366 0.81835645 1.8935587 -11.273781 2.2970808 -2.8596857 8.200818 -4.43404 2.1012998 10.099942 8.835681 -2.0861335 6.4337974 6.543386 0.56002384 4.8783007 -7.0757995 -3.3656507 -3.252307 -2.1582255 0.37164766 -6.266305 -2.5480902 3.8727806 -0.521994 -1.393091 4.2636194 3.5702205 -0.44023514 4.854638 3.097467 -0.16653498 -4.99149 0.25492418 -1.9928393 -4.9179983 -7.743264 12.5977 10.064421 8.808153 0.07815468 -3.9517262 0.26476827 2.4174132 3.7096806 -2.9853354 1.6734585 -3.6019194 12.880526 -4.171832 0.4007442 -6.5497637 -0.62146044 -2.2896686 2.6809127 2.4274774 1.5141021 2.3463068 -7.4205084 -1.0377854 -0.055726286 -10.547472 -9.714016 -3.3717113 6.329283 2.3440037 -1.2927939 -5.1673474 3.6592386 0.8763257 -6.9156036 -1.9806167 -4.197138 0.2399985 7.9439154 -4.428156 1.3287148 -3.0979288 5.775967 11.42566 6.452373 0.59093237 -4.271642 -2.5600517 10.457888 -10.388822 7.2354345 7.993389 -6.0067277 4.2132397 5.661869 1.8951601 -11.344369 1.426866 14.453657 6.8869276 -3.5138254 -2.8512783 7.1535606 10.140725 -6.4570727 -3.9473484 -2.459053 8.965354 12.6216955 -11.761086 -1.495933 -1.0144508 -9.697558 -0.64256084 6.841384 -5.574848 -19.296835 4.337073 -3.4225128 0.8427317 6.961156 4.5036354 2.0684395 -9.045582 -3.465346 2.321059 -0.8363018 -8.493586 9.831897 -2.0508678 11.9010315 6.3841815 -5.3842688 -4.3942323 -0.746023 8.151658 5.9204597 -2.6708276 0.74828297 -3.1042297 7.441139 3.4994779 -5.0925045 1.3380963 6.1156387 -0.9708184 -12.221961 -5.376895 6.948666 -1.4510517 -13.643008 6.94484 2.195833 3.982654 7.824291 1.9541236 -0.41388816 -0.6911363 -5.863433 -2.5039093 6.4671884 -0.83552253 -1.840662 -1.6943924 1.2241337 -9.870711 2.4481623 3.951795 -2.9714556 -0.5042426 0.46432123 -4.532338 6.2231874 2.4956625 -3.005789 9.299974 -0.02636147 -2.9925795 4.977859 1.4232435 -2.744933 5.296715 0.22212827 -4.46813 2.785837 -8.142934 -7.0653443 -2.572719 -8.704171 -1.0033841 7.768938 -2.809423 3.0921645 -3.2298934 5.74861 12.756855 5.3888264 -6.852874 -2.0378907 -0.73344326 -0.45741394 0.681003 -1.7377617 -7.19043 0.9981817 -5.8738284 -7.026976 -0.45649326 0.81092733 -2.7691145 3.7309952 -0.087497965 -6.260023 0.22152717 1.8986907 9.146871 4.187722 1.7779574 -3.8862002 -0.08870162 6.544253 -5.746227 2.0020802 -9.199606 -0.4765994 -6.830802 -6.583215 4.8743453 -11.028737 0.3956436 0.3113326 -0.34861335 2.6900928 4.05137 4.2608175 -4.6050596 -2.2362018 14.446053 12.407589 -3.4971952 4.547711 8.871656 1.5219653 -3.2930958 -13.799692 -6.097835 -6.587473 9.9695015 8.313732 -5.697162 -0.56828904 1.2464665 11.635257 4.0509443 3.0747838 1.8832808 10.304113 -2.8689938 0.78074354 -7.1217823 4.400125 -2.2025774 2.4323614 6.227216	Yinyanghuo A is an extended flavonoid that is 2',2'-dimethyl-2'H,4H-2,6'-bichromen-4-one substituted by hydroxy groups at positions 5 and 7 and a 2-hydroxy-3-methylbut-3-en-1-yl group at position 8'. Isolated from Epimedium sagittatum, it exhibits inhibitory activity against platelet aggregation. It has a role as a metabolite and a platelet aggregation inhibitor. It is a dihydroxyflavone, an extended flavonoid and a secondary alcohol.
88994672	10.76357 5.5172925 -0.6453626 -0.7275884 -8.067742 -2.1066792 -4.9465146 1.9848654 -3.0435963 13.676081 7.8879657 -4.8408923 1.1676518 15.084873 1.9130259 0.38906026 20.258797 0.5005256 -8.478691 3.9952996 -8.01205 -5.4479146 -5.989735 -8.2124815 -10.4310465 1.0312796 3.290914 21.021015 -2.7971897 -2.7932754 0.22401755 3.3084018 0.9677613 8.930241 13.493796 -0.19773471 3.627787 2.7633603 -5.1234655 2.0121422 -4.588924 -1.7963716 12.808079 -2.109259 -3.4517548 -2.3555717 5.560384 -2.965077 -2.8560755 3.3003507 6.8332863 -1.6354709 6.5683265 0.4330402 1.1521579 10.393137 -0.5490704 4.4591026 0.46146554 -2.2733316 7.3165445 -8.819199 -3.0095885 12.942818 1.1090904 -2.5531654 2.2275136 2.4901035 4.467582 -4.965444 -1.5000801 3.5679276 -5.72061 1.3952684 5.872086 -3.5856545 -3.5070946 13.541438 7.0804243 1.987382 -3.8108366 -0.15674666 1.079912 10.892773 3.70681 -5.7283773 3.9388735 -4.6183214 16.478868 -7.0968895 4.808702 -2.5552478 -1.458773 2.749223 -3.4390388 5.302138 -0.83713156 2.172349 -1.7658961 2.8474553 3.631135 -6.4203296 -6.259858 1.7483175 3.561501 5.813514 -8.726384 1.0276518 0.29866844 11.063366 -9.359478 2.5275311 -1.5096093 -6.171534 2.1106641 -5.9296427 -4.3559685 -1.6742474 8.061978 10.8021555 2.6259155 3.112031 -1.4241153 -2.9068837 4.934049 -12.176151 9.614126 5.877178 -3.108196 12.938102 4.3219504 -3.0573626 -12.04145 1.7326179 9.812284 1.3267086 4.798577 6.431308 8.701617 6.3987436 -10.1994095 -0.5377399 5.42875 9.620845 4.7984457 -8.852879 -9.255838 9.168982 -7.1795077 1.408559 -4.0830636 -6.234209 -9.631857 8.156905 2.9262261 -3.740426 0.8357758 7.2709723 9.459117 -4.2801237 -4.4476337 5.523409 -8.111474 -6.4973435 -11.353784 1.2183132 9.811791 6.3741755 -1.4745092 -3.0891902 -0.5892005 8.215047 -0.3095001 1.2934074 -1.2673233 -3.873741 1.5453339 8.065927 -3.7868125 6.191388 3.8360574 1.2708045 -6.5436144 -0.9165606 5.50304 -1.825306 -3.117216 -0.6656272 0.91773003 2.809616 7.799427 7.7059293 6.7982674 -6.1400757 3.8202114 7.9489417 5.7020884 -4.2109313 3.2753732 6.9068975 4.7714486 -1.2737797 6.163371 4.6265764 1.2039838 3.5120194 0.44966874 -5.958473 2.6914594 1.8108723 3.4010437 1.8658779 -1.9796506 -4.347299 4.039597 3.2479985 0.44359058 -6.021296 2.521332 2.929875 6.8346634 -3.7085829 -3.3685703 0.16021271 -6.0627565 -7.808868 -5.1990457 -0.53975344 0.8160808 5.127352 0.53825724 -0.345696 8.3412695 -0.58015937 1.1131016 2.4955072 4.6742635 0.052288502 -1.2398747 -11.583523 -6.0671453 -4.7947655 -4.205047 -1.4686418 -4.755874 5.281459 1.5857847 3.260121 -4.081411 -1.8030617 3.8965025 8.5513315 2.2965682 4.835596 -1.3178318 4.679228 6.521202 -7.0707874 -2.4625332 -0.5965346 -6.537224 3.8843398 -6.5669484 -4.351889 -8.469748 -3.9937549 5.33308 -2.827878 7.366773 2.3511503 -3.6263175 -2.8397846 -2.378594 9.259549 4.8812103 -1.1671312 -6.51726 1.8456254 -2.7100086 -8.33087 -16.620872 -2.1529398 -8.0983715 -1.6053655 0.7226537 -6.799768 -11.637139 -5.0358787 11.95307 8.946376 3.7788098 0.5261041 13.943983 1.7426732 -1.9442248 -12.656186 3.772634 2.5066295 1.740585 5.583065	20(S),25-dihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 25. It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins.
72193733	8.346738 19.691286 7.298312 -9.418856 5.36283 -26.075222 -3.8687158 17.771852 5.311321 13.92982 17.106083 -14.181062 -1.8758034 5.059825 4.286266 -12.833957 5.334148 -0.535021 -31.235968 12.137753 -22.92407 -20.901869 -19.81657 -18.783894 -16.563103 9.50691 5.833927 18.291183 -8.997551 -17.587135 -3.2973747 -5.584947 3.037211 16.86345 18.707905 9.194202 3.7875934 21.97916 -0.15994492 9.36982 -15.344524 -1.3452281 -2.7523327 -8.138782 -19.50396 2.3027325 7.909145 -0.33133292 -5.719506 7.9779615 24.533974 -0.83854854 15.083358 12.595924 20.103632 -5.4488664 3.9102898 -3.3408685 -9.292191 -11.340646 6.18366 -12.868201 8.667342 13.126762 -3.5311346 -0.52341264 8.779268 1.7218463 7.098463 1.4492337 2.16184 9.271292 -20.922235 6.8724804 -3.8687725 0.9483658 -20.320307 6.4064026 6.112746 6.875468 -9.542754 -14.372392 -2.6275685 7.5800314 3.8529105 -2.8810859 11.511847 11.227424 15.380156 -8.384715 -4.7882204 1.5147935 6.572138 4.6801643 -8.995156 0.7598057 16.276592 -2.82039 4.8996444 3.367296 10.685249 8.048134 -11.96426 -3.3090053 -5.8473206 -3.5740967 0.20590402 -4.319357 8.899968 22.999205 -18.97487 -4.5348754 -14.322378 -1.6092132 15.911959 0.69918793 -1.2545774 -0.11227617 13.927506 14.241293 21.71505 -4.0222683 -25.931162 -2.212 11.524883 -25.201307 30.035389 17.870993 -1.5043862 21.180079 14.9057045 -1.5605547 -18.52777 19.245672 25.734581 2.4560535 8.547744 -0.6799203 30.698864 15.380233 -0.81440264 -6.1947284 3.5638733 19.171196 28.838135 -25.484543 -4.5246587 27.604273 -21.997211 3.4500277 15.37275 2.2321148 -24.156784 0.23090471 -5.819724 5.4706883 20.236382 21.344221 24.921038 -10.97128 -17.725395 3.875381 -20.427 -13.009387 10.111359 -14.605103 27.705452 13.270928 -20.607128 0.861334 7.335929 13.0864525 11.898105 -6.544629 1.6419566 -7.419948 26.103743 11.764668 -0.010979474 -8.988032 4.4419947 -0.98603475 -9.271659 -2.241155 12.828325 0.92768204 -5.3132257 -1.6370419 3.6201644 2.009349 17.01731 15.92938 2.424591 -3.04812 -10.371567 4.426045 4.134838 -1.24323 -2.7235596 -3.0467873 -13.414444 -11.457645 12.334136 19.555809 2.2523885 2.2012415 3.8134923 -1.3444577 13.905067 14.692411 1.6483235 2.308379 0.5050653 1.6229815 0.9506798 9.740297 -7.308966 4.7128673 14.811658 0.45158195 -2.2642593 -5.4065037 -11.38094 8.9914875 -19.936686 -10.092263 -3.4100392 1.3560624 -1.5993521 -1.737691 -1.3645402 13.522856 -8.31977 -8.428567 2.7380314 2.1762412 21.233418 -5.7153654 -2.761444 -4.0649986 9.298255 0.0673587 -2.5421226 -7.8288016 13.908991 -2.7542498 3.6065903 -4.9355264 -4.397535 -0.46721867 16.885767 8.282526 4.653534 -0.09623131 -3.2159545 7.989437 7.581788 -20.043348 -5.100947 -6.591229 0.546528 -11.3858 -1.4564137 -4.0606227 7.4133477 -3.101848 5.07668 3.0087438 11.288088 -8.420203 -1.9098132 7.4497848 18.184649 2.6219802 22.847544 6.274916 -0.74550384 -14.346823 -1.0950642 2.868355 0.6324265 -6.343739 -9.05 -1.5808231 14.953786 -8.440361 0.7406566 -8.423778 9.299073 -5.377424 21.36297 1.3148378 15.581413 -6.7894416 4.4385195 -18.663116 -1.8953403 9.083323 8.743966 9.632796	3-oxooctanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of 3-oxooctanedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxooctanedioyl-CoA.
129011079	-0.35490757 22.604485 2.1649854 -21.67844 -7.531643 -41.90889 -3.2207935 13.045762 12.367495 26.713985 16.544655 -21.287006 -0.09937455 20.622562 18.263119 -22.62092 21.003532 -10.644304 -71.057785 6.2647333 -9.277021 -37.429813 -30.504833 -31.210302 -26.902187 1.2027591 10.670032 50.97168 -10.931352 -25.3748 -0.8325524 -2.4886987 11.833066 20.695593 53.97702 11.158201 -8.152319 30.247341 4.0183682 -1.4635514 -5.813876 -1.4356999 -5.2489104 -18.110264 -27.90965 9.923786 -0.6362288 16.231941 -4.7245665 45.326405 32.051743 -15.145214 37.798027 24.958302 40.45244 -9.22843 -14.705429 7.8918905 -11.729815 -22.30881 19.631964 -28.757925 5.567256 38.588127 -20.326391 8.936978 13.667591 -2.9580638 20.915188 -13.079159 13.970711 19.483839 -46.743862 15.360126 -6.9754634 -7.393216 -45.764587 26.830673 8.4627075 -7.9578 -29.898518 -11.854038 -16.004421 14.646452 12.193642 -2.7459247 21.377022 -0.4157911 30.963076 -13.328208 -5.0782256 8.170376 24.29066 7.825465 -4.7949166 -9.853019 31.148712 4.2253604 12.571401 -9.356984 26.320223 -0.121960185 -41.84019 -12.161241 1.5303591 18.257933 -2.7695053 -2.1985288 19.032282 22.092445 -23.267302 16.278902 -21.017456 -7.2779584 18.127468 -25.032587 -20.058342 15.811539 32.193123 42.751865 40.165474 10.108373 -2.7876706 5.7497625 15.431827 -71.66105 50.279472 36.983982 -24.977558 37.236404 15.68881 1.5018368 -43.906822 42.82723 60.429657 1.0469222 9.659829 3.5711274 71.439125 46.087986 -31.495907 0.39837247 2.5574152 25.549583 53.678474 -70.58912 -19.612413 39.00394 -58.02357 10.315632 3.6523855 6.376889 -55.983833 22.08479 8.8841505 6.9569993 47.18423 50.16905 73.69387 -23.535316 -66.052605 11.794935 -24.984344 -23.156752 18.253416 -7.8917727 53.38914 37.658237 -36.39047 5.9773717 25.212046 45.35516 11.486782 4.272637 -21.153502 -8.314801 53.6729 41.995426 -17.348928 -17.213425 -18.201607 4.937976 -34.91952 -2.0962133 25.370724 2.1804738 -4.4834805 -13.1246805 6.7222066 3.1640983 12.726446 43.04303 15.731031 0.2944942 3.3578246 18.216839 21.303493 2.522396 6.641419 15.576652 -3.617636 -1.8166356 23.689667 36.864773 8.097219 -6.940924 1.619694 -8.516853 7.899451 18.11009 -12.045356 5.3537455 -12.39264 -29.47864 1.3566457 7.1513557 3.2145889 -0.79035443 32.13306 -15.379829 -7.031401 20.187351 -18.723166 27.945713 -38.758064 -2.2432716 -26.883871 12.056547 7.048117 14.812922 3.6553082 11.781631 -7.305128 -12.707172 4.086991 5.562151 31.020578 -16.622698 -35.28621 -31.074633 -9.015353 7.878684 0.16107544 -14.717271 10.561703 13.0227785 0.7595428 -13.023885 -12.401706 18.636446 14.161528 3.0318072 -8.034062 12.112472 16.481739 7.674728 12.79398 -42.299942 -19.721848 -0.5775236 -16.972914 -37.678886 -6.621738 -2.3149076 7.563991 9.177158 23.178297 16.7783 27.75738 -11.314535 -10.911557 -3.5287642 14.417667 5.7568045 28.512686 44.506516 -5.389442 -12.5382185 22.880732 11.061346 -22.367788 17.65011 -15.208193 -5.6368837 32.966686 -20.214737 -12.340501 -13.086806 46.465908 23.838678 28.665813 -2.068072 41.97614 3.464329 7.266622 -39.126293 -0.22700223 6.6741753 21.708025 12.944378	Alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol is a polyprenyl phospho oligosaccharide consisting of the tetrasaccharide alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosamin linked via a diphospho group to ditrans,polycis-undecaprenol. It is a conjugate acid of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).
101936047	1.7494483 5.59133 -5.05818 -2.8102188 -4.6125793 -5.2120547 -5.9396105 -0.3163524 1.6666431 2.302496 7.269465 -8.398231 0.0799806 14.513405 3.7446127 0.42094195 8.804444 0.67360044 -10.945259 4.7410583 -3.756961 -8.931736 -4.7187395 -2.8838189 -3.4954333 -1.3940812 -0.6726291 13.711251 -0.9377719 -3.3002024 2.2482324 -1.8631496 1.6223238 5.9157834 6.7954216 4.2234936 0.12192124 1.7078986 -2.9420063 -1.926651 -2.4227672 0.27194026 5.3594894 -6.905334 0.92750525 -4.365114 7.1293807 -4.4632072 0.37876517 5.239083 7.120415 -2.1104248 3.7574933 3.8816721 -1.79903 5.3734193 -2.3181584 -0.17905942 -1.5601386 -1.3629296 -0.055171773 -5.0482163 -4.17296 6.0579433 -1.668157 -1.4854164 4.2515955 6.3388925 -1.4591231 2.502339 0.37985873 0.32494065 -2.130143 -2.5006778 1.4672966 -4.796299 -4.6437263 13.18512 9.323289 8.856176 -1.2615204 -3.102072 -0.0753978 4.859795 1.5283912 -4.767149 0.53196347 -5.424123 13.857133 -5.9479885 -0.5355058 -4.1437263 -3.278212 -0.32758504 -1.8798573 6.40581 0.023468345 3.76744 -4.9427867 -0.23846997 0.40266323 -12.241772 -8.901391 -1.8433642 5.7626157 2.445341 -4.3924217 -4.5570984 -1.5865037 1.2532471 -6.085661 -1.5940846 -0.43045527 -1.0696768 7.281263 -3.7543728 -1.1983356 -2.0381317 4.3127584 8.324418 3.281698 1.5176512 -4.561578 -2.1009164 7.9056044 -8.648439 8.731286 4.5593996 -3.6787875 4.7986827 4.0160956 1.0269358 -10.116009 -0.77576 11.335872 5.3689003 1.288243 1.77332 5.9872246 9.266678 -5.336383 -1.4461219 -3.0206258 5.0115256 2.4953926 -5.713864 -5.0778465 1.388804 -5.1239557 -1.4125861 1.5203667 -3.6636243 -14.025493 3.964331 0.6993669 -2.2950017 5.7901177 1.4442103 -0.9997879 -5.6469927 -2.1399696 3.063912 -3.4870784 -4.8097444 -1.8367273 -2.922831 9.142303 3.351815 -2.2607846 -5.5410357 -2.35505 3.6287816 3.81878 -1.2605965 -2.7293346 -2.944523 0.25950372 4.178665 -3.3671257 4.230998 1.36956 0.7525701 -8.925991 -3.1943321 3.3925257 -1.587256 -5.4538574 5.8609986 0.95249784 2.8943157 4.284976 3.471512 3.536631 -2.6974702 -2.9104512 -1.5236827 6.439933 -2.9591577 0.3979403 0.9999776 3.1761446 -5.119385 3.8820274 5.7984076 1.388691 3.853875 2.0337265 -3.1564355 3.8320336 2.4624991 0.943733 3.635299 -1.7602589 -2.4676225 2.679094 0.9025306 1.2344159 0.57988983 -1.8299592 1.0881984 4.1337934 -8.205584 -3.9652603 -0.29200083 -2.9861937 -4.9226046 4.4273763 -2.6226156 1.9332976 -2.2675762 3.8122673 4.619939 5.49286 -2.880121 1.4749198 1.0808724 -1.0935081 0.93831587 1.4725597 -6.152129 -4.2060676 -5.5852985 -6.853825 1.7959608 -0.73931277 -1.9204686 2.5209546 3.423553 -2.076361 -2.589838 3.3842187 4.6358604 1.8785093 0.5135314 -3.142073 0.5710535 4.207488 -3.5676677 2.8922231 -1.7389697 -2.99199 -3.3893216 -4.930002 3.839558 -7.534971 -0.45512605 1.9048675 0.48925102 3.0085573 2.684709 3.7688832 -3.2905998 -2.0927386 12.374949 8.50054 -3.19307 3.0503356 4.686802 -1.5016351 -5.491544 -14.61648 -4.5903163 -4.6023455 6.4903455 5.3164506 -6.4655027 -4.979 0.14122304 9.400188 2.0082526 1.6233424 1.6899198 10.410509 -1.1939542 -1.4404085 -9.841904 2.7137334 -3.1350543 0.73295486 5.670753	Triptobenzene K is a tetracyclic diterpenoid with formula C20H22O5, originally isolated from the dried root outer bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a member of benzenediols, a cyclic ketone, a tetracyclic diterpenoid and a gamma-lactone.
46878482	5.4787135 13.72598 0.043569803 -3.3525932 4.5717545 -15.079393 -5.95641 8.1638565 4.959449 7.1716957 5.547873 -11.719054 -4.193934 9.1758175 2.8128457 -3.8114572 3.2115579 0.24728419 -18.384714 7.4761863 -9.50705 -8.505329 -13.019388 -5.775849 -10.125906 4.758716 -2.6715677 8.455788 -0.61657 -10.147657 2.4902525 2.0256696 2.1557968 7.300043 14.271918 -0.31644595 -2.472653 9.941864 1.4977733 -1.8743502 -8.768488 1.4527804 0.27999678 -0.96392894 -9.847275 0.7477167 3.3711147 0.89387494 -0.80403346 4.878446 9.520258 -2.0290098 7.6194706 5.278588 8.02536 -2.1030228 0.36382216 -2.0853906 -5.9851685 -6.29026 2.69736 -7.516741 3.8590422 7.619446 -5.052094 -0.51898617 1.6140034 2.8441951 2.0505722 -1.4376999 -0.42790464 4.2707906 -10.90865 0.19288528 -0.9532987 -1.9297194 -11.615441 9.401911 4.4796224 4.5145335 -3.1240814 -7.4796286 -0.08194007 7.700509 1.2532628 1.0833284 10.215098 4.1001325 11.336643 -9.648733 -2.4622145 -2.1312482 1.7590961 -0.028267384 -5.869981 0.75944614 6.105552 -1.9849503 1.0980965 -0.114917904 5.192118 -2.1536114 -11.111496 -0.43802533 3.195104 -0.3015809 2.416062 -3.4062545 2.1736052 12.886386 -8.484916 1.142061 -4.925866 -3.4977612 11.600088 -2.749347 1.0210241 1.4264317 10.399057 8.969289 13.35101 -2.9142835 -16.522293 -0.19582164 10.679671 -16.48054 21.339878 9.179958 -1.8038837 12.436868 6.1549487 0.68614715 -12.12588 12.174745 20.083725 1.2039852 7.218837 -0.9197288 14.320018 10.7596445 -1.5677737 -1.6786819 4.036583 8.204977 16.159441 -8.904152 -5.504796 18.49157 -15.029724 2.569228 9.760961 0.85412145 -14.018878 -0.67989063 -3.7524614 1.7365047 13.925189 11.696748 15.234818 -8.407848 -8.640757 -0.45720866 -16.292818 -5.291697 2.3627005 -9.19317 21.905113 7.3625746 -5.141331 0.07769857 3.355927 2.3584824 10.099239 -4.288862 1.5029693 -2.5683331 8.678065 4.3369446 1.138018 -0.016503148 -1.3957227 1.6235104 -3.4869432 -4.993788 10.243227 -1.6725789 -0.029288752 -2.5544918 0.9449235 -2.1073787 14.9847145 5.904942 1.7010001 -1.4692683 -5.251207 1.696035 -0.8719246 -1.1978849 -1.1317086 -0.95296913 -0.62645924 -5.791145 7.67457 10.443637 5.125939 1.9418153 1.5480355 -4.3758597 5.646508 8.555144 2.218147 2.3321118 0.8260015 4.56538 0.37739614 8.814322 0.041593164 2.0404377 3.9014294 -3.6658936 1.1736181 -11.741502 -5.8124194 2.2943907 -9.948266 -8.287925 -3.4756217 -4.223109 0.03418526 -2.4876857 -0.42938763 5.054548 -0.9126762 -2.7563813 -0.39006644 3.764335 10.853814 -0.7301457 -2.436006 -3.6863544 1.747462 -7.8950653 -4.929116 -1.1277466 4.3803587 0.037995756 2.5576775 -2.813559 -1.2826853 -1.0701938 7.5336776 5.4907894 1.1357977 1.0137045 1.6528524 9.266691 2.9234962 -13.946498 -5.493811 -6.0899863 -4.428784 -5.0754547 -0.9924872 2.7314596 2.025116 -4.3884068 0.49767417 1.6575172 4.251039 0.34155253 -2.6845577 5.652313 6.8110123 -0.44919956 13.786029 3.731956 1.6496406 -8.102154 -1.035342 0.8576064 1.6402874 -6.2511525 -2.1450572 -1.0396184 5.257033 -8.349074 -0.6202438 -6.576907 4.374306 -3.2413676 7.7572227 -2.1500447 10.511757 -3.2186654 2.8038752 -11.203741 -1.2077308 1.79903 1.943552 4.523035	Lipoyl-AMP(1-) is conjugate base of lipoyl-AMP arising from deprotonation of the free phosphate OH group. It has a role as a human metabolite. It is a conjugate base of a lipoyl-AMP.
146014741	-0.52621317 22.492563 2.3885598 -5.724608 9.201313 -29.046593 -2.257117 3.7373624 11.69545 11.528145 -0.64296603 -15.2965765 -18.812645 8.179755 2.8453174 -11.928111 7.1252594 -5.4136415 -52.651127 22.835924 -19.53438 -30.321947 -22.874826 -25.421112 -23.381058 19.228048 3.0380971 23.06175 -8.994462 -15.3880205 1.2372328 -4.4766464 6.4686313 29.15653 39.55761 0.9754162 -18.279482 38.813206 -9.001682 3.0623474 -24.896246 -1.8294845 -3.9704585 0.58545005 -21.266579 -1.8663104 -2.1101453 12.08787 -4.7267423 41.857437 17.014914 -6.904134 21.816347 2.8252 25.22873 -4.3371563 -4.0630975 11.471348 -8.107937 -13.025482 2.6609862 -17.700027 6.584917 23.639833 -5.1166453 -3.3049045 9.59111 4.7802825 0.3435355 -9.991365 2.248461 18.936197 -23.486452 9.002294 -2.383158 -11.35058 -33.319126 30.088322 1.6060159 9.592172 -23.782814 -20.225807 -8.993181 8.556231 10.650186 -4.6731553 16.183279 14.115515 40.300907 -14.126681 -5.2831407 3.9536269 1.2858809 7.763587 -11.121537 -10.220666 14.589019 -5.259823 6.389983 5.550838 25.910496 2.5075421 -27.44389 -5.449518 13.614673 8.710953 6.752039 -4.8260074 2.6114695 32.63391 -25.6877 11.814649 -11.074871 -0.29681146 35.092422 -17.051842 -5.1856756 6.1158705 15.145724 30.806355 29.421297 2.9038398 -39.441315 -6.2247114 17.511612 -61.19417 51.71757 20.134 -19.782488 28.983604 23.758749 -11.69266 -24.309725 42.647625 51.308945 9.195208 12.052673 -1.0909697 41.173634 26.667427 -22.10873 2.4302056 8.085423 15.555823 51.98759 -26.051367 -20.694536 50.603466 -36.141277 9.794089 23.956072 12.493606 -12.812608 4.9706216 -14.146732 18.12949 47.23201 32.10549 49.467525 -16.194542 -43.11951 -3.5771034 -31.657616 -6.358995 24.36122 -10.00402 57.83475 21.921587 -25.207355 7.9669023 19.316278 25.375916 17.39653 -14.088572 -5.7707567 -6.486331 39.63416 28.584171 -18.737017 -20.748972 -17.252893 5.125308 -23.139143 -6.558935 14.016065 0.4937392 8.32462 -11.908548 14.976514 2.5485716 19.573046 25.786224 1.516993 13.022935 -6.1220756 12.872725 1.1162584 10.690294 6.6544657 5.0638056 -13.7670965 -10.873404 17.054207 32.19936 15.01192 -8.811903 -9.149995 2.3244135 -8.194986 18.500338 -3.1102505 -8.518881 -8.146667 -20.914003 -4.047742 20.49974 -11.04209 2.6333864 11.604811 -8.782602 0.2740497 0.31245586 -6.4507585 19.554054 -32.778255 -21.630192 -23.060133 0.52669805 3.0607278 10.052267 -2.026734 8.568664 -1.965889 -5.0356865 -3.656757 7.547412 36.57833 1.3210518 -23.818462 -7.217834 6.718004 -6.679455 1.7264612 -7.4389577 17.452318 0.5013791 9.912185 -16.09569 -4.5452433 5.8166256 16.133123 6.1103363 -5.9784937 12.247543 7.391282 15.722057 11.213425 -43.570953 -12.121938 -2.810913 -10.272989 -20.560873 -0.6121796 -9.988846 20.767023 -13.739284 14.5805235 11.325472 21.356642 -8.934579 -7.126638 2.689353 11.122309 -1.4246827 37.011715 33.317963 -5.643722 -26.39724 12.749311 8.144188 0.57601845 -15.407795 -3.4370463 -6.1865344 31.289566 -17.581406 -8.391665 -5.052531 29.33066 7.3909473 12.077103 -12.5330515 39.339703 -0.190787 21.620321 -35.530968 2.0114257 -1.9618587 16.33197 13.849209	N-(3-{[alpha-D-GalN-(1->4)-alpha-D-GalN-(1->4)-alpha-D-GalN-(1->4)-alpha-D-GalN-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a tetrasaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a tetrasaccharide derivative.
7291	-0.40751094 1.7775261 1.2380096 -1.510697 -0.3644747 -3.5038726 0.048443474 0.61755794 -0.77047926 1.2186764 1.388767 -2.0294752 -1.0724701 -0.42999426 -0.34269327 -0.115290195 -0.11213726 -0.1047446 -3.03184 2.321169 -2.6491196 -1.6450033 -1.864931 -2.7238433 -0.9565938 1.0610845 0.9959172 1.1190944 -0.3205641 -1.2572343 0.24318856 -1.4590856 -0.9784328 1.6116287 2.08161 1.2974024 -0.50910896 2.7660463 -0.9723244 1.4050562 -0.9343874 -1.0995955 -1.1302967 0.0850867 -1.6095464 0.24967878 -0.5340476 1.9665253 -0.7710049 2.8633056 0.91103274 1.1060802 0.5341838 0.592744 1.0744458 -0.52019405 0.92880255 1.5840797 -0.4528274 -1.2485443 0.28995186 -1.9826761 2.6829414 2.263526 -0.4522999 -0.031636387 0.8643706 -0.23485945 -0.12723236 0.19382714 -0.05684969 1.7710618 -1.7850748 0.09439575 -1.0239474 0.03153151 -1.0010104 0.729683 0.13141845 0.7575882 -1.3793652 -0.5080111 -0.35578734 1.3101783 1.162673 -1.0225412 1.9496667 1.8058882 2.256385 0.65832996 -0.17163303 0.40241015 -1.017647 0.48534858 0.12428254 0.8158163 -0.3942697 0.19703753 -0.18153538 0.61035943 2.0277965 1.1728402 -1.4309602 -1.1761794 -0.17457591 -0.8274697 -0.5375369 2.562074 0.27352813 1.4312668 -0.027590267 -0.8771499 -1.7854544 -0.56419647 1.0835544 -1.3647425 -0.5307435 1.3094921 0.867061 1.3719599 1.5203447 0.89437777 -2.304368 0.18095563 -0.06430596 -1.5059019 1.8299491 2.1034966 -0.48623613 0.911386 1.7741483 0.18037443 -2.1876514 1.8356608 2.5540833 -0.895533 -0.37622222 -0.08781166 4.3609815 0.2121034 -2.7235205 -0.28832805 1.2869462 1.9490035 3.6481214 -3.1719291 -0.850706 2.5435696 -2.2223883 1.4167376 0.3129859 0.64880455 -2.7030115 1.0742764 -0.18667224 0.278 2.5858088 2.2547941 2.96013 -0.48186284 -1.4605373 -0.5983309 -1.0957472 -1.3616561 1.3510654 -0.5797063 3.1123502 0.106564045 -0.68148565 1.169925 0.35781544 1.549812 0.8203768 -1.0982139 -1.2231433 0.068268 4.0895457 2.8833094 -1.7784908 -2.683529 0.22403705 -0.8978579 -1.032526 0.98234403 2.10733 0.08158462 0.0286953 0.19350019 1.4219799 1.0036238 2.1713045 2.50483 -0.92451185 -0.13399993 -0.81607234 1.3223448 1.517045 1.0180457 0.65397984 0.2098411 -0.24709874 -0.29803365 2.1291554 1.8716683 0.7324987 -1.5079814 -0.46260083 -0.20639214 -0.05049333 1.2251508 0.96837986 0.16106807 -0.38245004 -0.13447343 0.02737686 1.07965 -1.6147839 -0.13237181 1.8585614 -1.6074432 -0.0019956823 1.3785907 0.255036 2.0319805 -3.9684541 -1.0181826 -2.186679 1.9090644 -1.002904 1.5292988 0.04773429 0.5972339 -1.2083288 -0.85804427 1.367889 -0.7556942 1.7999042 0.36811638 -2.2597823 -0.64489317 1.0975724 -0.68503284 0.49569744 -1.2017237 2.7664595 0.3655652 -1.5757562 -0.89483744 -1.3125042 1.4109517 2.0326397 1.9166099 0.2974988 1.6424165 -0.1855899 -0.8577547 1.095459 -3.0022776 -0.26541874 1.0442615 -0.74785584 -1.8673084 0.921353 -0.8656214 1.0092756 0.17652728 2.1466749 0.24528745 2.2666664 -1.5809891 -0.1366785 0.3018918 -0.16053602 -0.37169585 2.574691 2.2605593 -0.48197347 -1.4355903 -0.4050234 -0.18600856 -0.49275136 0.2986808 -1.1650066 -0.49594808 2.9939837 -1.3855925 -0.32334107 0.32142144 1.809186 -0.22521329 2.2141128 -1.3202603 2.721542 -1.8612112 -1.0296562 -3.906326 -1.4333687 0.10386884 2.3789666 1.8178339	Monothioglycerol is a thiol that is glycerol in which one of the primary hydroxy groups is replaced by a thiol group. It has a role as a vulnerary and a reducing agent. It is a thiol and a member of propane-1,2-diols.
10767792	5.636869 9.46995 -3.2787094 -3.7347162 -7.471393 -7.654552 -8.619119 -1.1364132 5.62776 8.686423 7.0746045 -6.80122 -2.0879169 19.11864 1.7055641 -2.0781913 13.194995 -2.817251 -18.028927 9.167946 -6.915411 -14.417235 -11.499742 -1.3277056 -12.646378 3.1975577 2.29633 20.221977 -0.9200685 -7.406382 3.8310273 -0.024422089 -0.38389593 9.385016 15.136877 0.9116821 -0.53262275 5.726415 -8.235132 -2.6943905 -5.8374643 4.47045 11.226291 -4.965476 -1.8515495 -7.8498926 3.842957 -2.830033 -0.45716327 8.4070835 8.792706 -6.958763 7.5664053 -0.30333123 3.7756484 7.960041 -0.46938092 5.6941805 -3.2009172 -0.3360063 7.2868557 -8.289656 -5.1400337 14.249097 -4.1666756 -4.066291 5.263056 9.64773 3.2798147 -5.611032 -5.1413093 2.7104485 -7.6338606 -1.0236613 5.966913 -5.6084933 -6.7169538 15.685261 6.5308666 8.720289 -4.824534 -3.3241832 2.1140828 7.799203 2.3050368 -8.445902 6.1197577 -5.6256723 16.95407 -8.80043 2.607386 -1.8205359 -2.3450406 0.9120632 -4.3140764 6.880076 1.8205385 4.320879 -3.3124177 -3.4369059 2.3093727 -13.299704 -13.225088 0.00786962 10.0860195 7.051167 -5.6030927 -8.871796 -6.0992 7.5613484 -9.753825 2.5638874 5.0276217 -3.035205 12.353169 -7.440841 -1.4885507 -1.509498 8.096433 9.923395 5.268861 3.5899196 -7.1177297 -4.126616 9.251573 -17.725473 14.3889065 4.517309 -7.4837937 12.128972 5.678688 3.1093173 -12.923267 4.6417613 17.785675 3.9170926 8.471003 5.890326 11.819557 14.260222 -6.915744 -0.431579 -1.9164946 5.288825 4.763425 -7.871935 -8.547194 8.231847 -8.051638 -1.2433689 -0.6125276 -1.5867406 -13.603984 4.1253448 4.2226424 -2.944974 10.972928 6.603051 7.2785864 -7.5223374 -10.78663 2.9162343 -8.024021 -6.418909 -8.637116 -2.4417326 16.231792 4.91965 -9.573274 -4.0698204 1.2046887 6.748629 3.6371229 0.46810952 -5.7544327 -3.7143345 2.8893678 12.460881 -1.5670327 4.5692983 -4.074371 5.7934446 -11.196006 -0.590629 4.160646 -1.1347269 -2.379732 2.3094778 6.190887 2.9965942 5.6355853 7.944412 4.464384 -3.8602755 4.0361075 2.4640634 7.960455 -1.2914952 3.9194705 5.6750607 4.261547 -1.5497742 5.5699778 13.1194515 5.8101945 6.9022775 4.331993 -3.0583389 4.466251 6.893326 2.6898055 -1.158972 -5.8933434 -8.692195 -0.6893772 3.9262457 1.7826194 -1.5541099 -0.92064726 0.033705212 3.9988897 -11.853647 -4.5734015 4.9379663 -1.8722224 -10.437774 -2.8156078 1.1335776 1.1319926 4.045778 2.2454426 1.592479 7.796593 -1.4882189 2.379449 0.7035736 5.702814 1.9840319 -2.8599315 -10.05262 -6.320231 -4.1851635 -9.080973 1.6787713 -1.2345502 -2.4654326 -0.07651138 3.6969395 -3.0526285 -9.268243 4.9770966 2.547738 -3.4899838 4.7194576 1.094479 7.85842 6.9716268 -5.9161105 -0.55339074 3.342445 -8.026061 -0.16954342 -4.965302 2.567497 -6.3923144 -3.8060539 1.9174255 -2.9096751 4.2217565 -0.36171085 -0.15045743 -2.9872403 -4.4615145 7.204086 11.662062 -0.35984945 1.0079923 0.312718 -0.92039204 -5.0728564 -13.368321 -4.7215724 -1.0976294 5.9445543 4.8207536 -10.919357 -15.608062 -1.0484792 14.164574 5.119862 1.0943725 -3.9012263 21.102173 -0.8324105 -4.637466 -17.620728 3.3682516 -5.140386 2.2991617 8.770916	2,3-dihydro-3beta-methoxy withaferin A is a withanolide that is 2,3-dihydrowithaferin A substituted by a beta-methoxy group at position 3. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.
14238627	-1.7121272 2.171286 0.68122613 0.115839146 -0.45395413 -7.307448 -0.09053074 -2.6659214 5.0164337 1.4250711 0.66291 -1.6918435 -3.4300313 6.6500196 2.9894972 0.37448597 3.1202054 -3.2453508 -10.664794 5.7243233 -2.3213062 -5.828372 -3.0884862 -1.0856401 -4.827968 0.26364362 -0.69958 4.530896 0.6326272 -2.4012249 2.151247 -0.49257165 0.5301264 4.559666 7.4179387 -0.3460808 -2.849776 4.2903843 -0.22053558 -0.97924733 -3.397957 3.4916577 -1.6566184 -1.179259 0.43523404 -3.3436294 -0.09310368 0.25608188 1.2124817 8.047498 2.6852024 -2.5949097 4.358486 -0.37335962 5.9110203 1.3088131 -2.4205844 3.460451 -3.119875 -1.0592854 1.608885 -3.1088576 -0.47914785 4.723003 -1.9881747 -1.675354 1.9318472 2.9411273 0.6907449 -2.506435 -1.0801861 0.9193468 -4.520302 2.519512 0.77339536 -2.8416255 -7.4531474 5.090164 -0.041047357 2.9719183 -4.9426236 -2.2276218 -1.6397727 1.3066077 2.0339887 -1.6522143 2.0283515 -1.0561067 4.4880724 -1.2335331 -1.8987837 0.7607374 0.7175088 1.6156981 -0.43168163 -0.60501707 3.0013232 1.5298889 2.319728 -2.5755124 3.6766217 -2.0243995 -4.7532315 -0.15023687 4.374925 2.7630858 0.2694477 -2.6605892 -0.60311955 2.403561 -3.1001575 1.9205661 -0.16198564 -0.6678394 5.7069945 -3.5853403 -0.4126792 2.1981668 4.2587233 1.1679854 3.2225666 1.707926 -3.0209448 -1.3251339 3.0664907 -9.009932 7.163458 1.5195132 -5.859673 3.7824225 0.24026574 1.4986775 -5.488168 7.589656 7.587251 2.154211 2.153076 0.14484018 5.565103 6.297435 -3.3961568 -0.14275572 -0.6412198 -0.082947135 7.372943 -2.6520507 -2.954103 5.8149343 -5.296121 0.36892146 2.8320093 1.7075571 -4.1692977 2.382115 -0.72419524 2.4262145 6.797851 3.1045818 7.7211366 -2.728686 -7.756454 1.0674077 -2.7689114 0.2662294 2.7506273 -1.2371936 10.924805 4.625701 -6.29796 -0.13314329 5.2187557 6.009244 2.2046232 1.0417714 -1.3795595 -0.4840405 3.9767272 5.5556107 -1.1728269 -0.8053078 -4.188586 1.4232105 -3.5524662 -0.76516247 0.52082074 -2.715296 -0.45493543 -1.3982495 1.7883826 -0.056499932 1.4963633 1.3346031 1.819994 2.0531662 2.230065 1.5069745 1.0073235 -1.1776202 1.6737505 1.157552 0.93534863 0.13732094 2.2373211 6.0429564 2.446175 0.41136506 -0.6336978 1.3921776 0.5957634 3.3531594 -0.08848422 -1.7986352 -3.2524748 -2.3479443 -3.1012278 3.1253285 0.03504002 1.5622667 1.3753943 -2.4925013 -0.1401785 -1.9573052 0.43508238 3.8780842 -1.7554755 -4.059808 -3.0767555 0.9298236 2.2717383 0.9891041 1.3277605 1.9712515 0.92130613 -0.0415664 -1.0046271 0.72695595 3.2906275 -0.72125316 -5.628647 -2.6049278 -2.0618954 0.38748613 -0.57455176 -0.34700888 2.73685 0.7124535 1.3076372 -2.5441232 -0.6232556 -3.0373807 0.42784157 0.6771591 -1.7963276 2.5894024 2.6103358 3.6484582 -0.58746225 -5.2599173 -1.8970366 2.8780994 -4.5765953 -1.0330545 -1.110867 -0.23813304 0.892379 -1.1075988 0.9088306 1.7902917 2.687332 0.040989637 0.73948765 -1.9064727 0.4873122 -0.31899458 5.743089 2.800008 -0.0216669 -2.0798256 2.8152556 2.7224894 -1.685186 -1.1835155 -0.9348158 2.5688028 3.4047458 -3.4745083 -1.378798 -1.7783489 3.8768632 0.390203 0.7356944 -2.6336176 7.5915413 -2.0618033 0.48637307 -6.00314 -2.242486 -1.8383465 1.4389063 2.5270329	3,4-di-O-methyl-alpha-L-rhamnose is a monosaccharide derivative that is the 3,4-di-O-methyl derivative of alpha-L-rhamnose. An epitope identified from the glycolipids isolated from Mycobacterium chelonae and Mycobacterium abscessus. It has a role as an epitope. It derives from an alpha-L-rhamnopyranose.
25034024	-0.1479138 6.2521143 2.5256927 -1.9089682 -2.0577912 -12.530104 -0.4665367 0.75789297 4.8099675 4.1965156 0.4605574 -4.308121 -3.0946019 3.2225318 0.6522323 -0.70858645 3.7762237 -4.0951304 -14.236564 6.1748877 -4.199035 -9.03999 -6.37458 -5.358863 -6.3736076 0.88336116 2.7051282 5.2334538 0.08875877 -3.6459684 0.7116275 -2.2092845 0.47944635 4.788712 9.511348 0.8015666 -2.6738157 6.299549 1.2218543 1.8204051 -5.7754016 1.559863 -0.48788983 0.053153455 -2.6359055 -0.4167353 -0.92878824 3.3187723 -1.9503417 10.909807 5.7967997 -0.77268636 5.3679323 1.5811615 8.375235 0.72198343 -1.1626245 5.0338173 -1.3760695 -1.0761204 1.7026219 -5.2118087 0.9978776 5.628051 -3.1189473 1.7455283 3.37419 1.8227482 0.8652827 -2.7549565 1.8044634 4.5301256 -5.5552583 2.4527283 -0.6458966 -3.0543654 -9.776722 6.2960615 0.3347293 2.3034112 -6.0890536 -4.550059 -2.281797 2.3573837 3.3098392 -1.9712722 5.176051 2.953832 6.705722 -1.292789 -0.34999728 -0.40197483 -0.22211224 3.4390297 -0.40874648 -1.2867054 5.2302403 0.41852695 -0.8249962 -1.2877325 6.087711 -0.29829603 -8.477486 -2.6524622 3.324773 0.6551086 -1.8438522 2.606321 1.232676 2.5699377 -3.277036 0.9710623 -0.002989158 -0.55535 6.0883 -5.0206103 -2.888864 2.8475544 6.2063503 4.7605157 4.977092 1.1314868 -6.8490415 -3.4125 2.0169473 -9.71634 8.061097 6.0035186 -5.634489 4.1873045 1.6332762 2.196531 -7.4386587 8.176512 12.608726 2.465999 1.9417413 -0.65082145 11.222471 5.7746644 -4.891607 -0.121687196 1.7752005 3.9982662 12.724318 -7.360272 -3.8403099 7.6515512 -7.193304 2.1849303 4.1248355 1.7797308 -7.30714 2.7241523 1.554109 3.3547504 10.086613 7.106735 10.898376 -2.9493554 -10.45276 1.998552 -3.565005 -2.6490726 1.8088756 -1.6628602 15.6393175 3.8369863 -5.823172 1.3547239 3.2425425 7.1403093 4.2056446 -0.9819273 -1.7052641 0.8244061 9.365365 7.8542233 -2.2047968 -1.712003 -3.496939 0.36500013 -6.8787637 0.27501264 2.960215 -2.1569538 -0.3679639 -3.5746639 2.3128982 0.5082585 5.1658034 5.3491664 1.6714971 1.7670797 0.29117835 4.053141 3.4652658 1.8716221 1.3318452 0.96351933 -1.2388239 -1.0329462 3.636436 6.4911833 2.2987642 -1.5540824 -0.44366962 0.2633764 1.8017225 5.179827 2.6562839 -0.47323427 -3.645515 -2.053285 -2.203913 4.3883004 -3.1774094 -1.0656428 6.11561 -3.1359591 -1.0679137 1.6789297 -1.1620891 7.2296104 -5.84742 -3.8934114 -5.31323 3.0323687 0.6601696 2.7653186 1.7654337 1.9121662 1.2579592 -0.22225747 -0.13348278 0.48342797 6.6850653 -0.6599791 -7.371696 -4.0247617 -1.9870787 -0.657591 -0.30852428 -1.4335718 5.302552 0.57906324 -0.8352215 -3.3494084 -2.1327622 -0.57759494 2.9643319 3.2597537 -3.7198298 3.1331332 3.9221768 3.4159706 1.1010273 -8.612565 -2.636714 2.8268435 -3.628245 -4.0860806 1.038345 -2.283224 0.12885481 -0.65893006 4.433648 1.8830266 4.621574 -1.9290098 -0.85008603 1.0317004 0.08610513 0.63462836 8.19256 7.5353856 -1.494855 -3.905015 3.0896175 2.281058 -1.9134805 -1.1355308 -0.6024504 -0.13444048 5.4587855 -4.5681796 -2.9865863 -3.068774 6.6309757 2.6598384 3.62819 -2.6517215 10.528421 -1.3457872 1.5523108 -8.94981 -0.37015063 -1.9420795 4.704463 3.7293515	6-tuliposide B is a 6-O-acyl-D-glucose in which the 6-acyl group is specified as (3S)-3,4-dihydroxy-2-methylidenebutanoyl. A secondary metabolite with potent antibacterial activity, occurring specifically in tulip anthers. It has a role as a plant metabolite, an antibacterial agent and an antifungal agent. It is a 6-O-acyl-D-glucose and an enoate ester. It derives from a D-glucopyranose.
15953949	2.9121351 9.000526 -1.8302337 -2.799605 1.4592129 -6.434318 -10.870937 5.0789137 0.9128534 6.4386225 4.6880198 -8.954988 -2.9011304 10.969424 2.1852255 -1.2983727 4.3120046 0.32413763 -11.20211 4.8039494 -6.6205907 -1.6920232 -10.106841 -4.4815726 -4.7106447 0.428524 -1.6716741 6.9709644 -0.114401095 -4.495667 2.9552047 1.9949214 1.56126 5.356685 8.21991 -0.88971204 1.1751837 4.381326 2.4911869 -5.015972 -3.6160715 0.13920161 2.0670452 -0.524049 -3.479744 -0.57228667 3.032466 -1.874596 0.96945536 3.1622481 5.7195587 -2.7196279 3.9411762 0.9482615 1.0394179 0.46807164 -1.2094557 -2.1626883 -5.2877045 -3.819541 3.2212644 -3.0587604 0.83538723 4.2547646 -3.571144 -1.4277129 -1.3952911 3.6801124 -0.48806837 1.9379512 -1.0172632 1.4822351 -5.689904 -1.7587252 -0.9099165 0.50542206 -1.1040444 8.332335 4.4623814 4.493464 -3.1875873 -4.587725 2.6407194 5.8550067 0.9382637 -3.120103 4.3935256 0.7513534 7.7067885 -7.74782 -1.0275458 -3.7189007 0.44481516 -1.2097642 -3.497762 2.2633548 -3.2985237 -1.0289162 -3.2526155 0.1840247 -0.5457576 -3.6552098 -7.211072 0.2894692 5.40985 0.052756876 2.5649586 -0.8025365 -2.1443408 6.093062 -3.688695 -1.0521349 -1.252574 -3.0220942 11.465184 -5.282513 1.3406354 2.3806794 8.216971 5.5159855 5.047769 -2.349147 -10.319442 0.47386542 6.9396334 -5.842353 14.095111 3.9586744 -1.3378539 6.086773 3.3631535 2.6259892 -10.3155985 7.746842 12.112385 2.40003 2.789283 0.53698903 6.1943717 7.447893 0.27590197 -2.5364194 3.243255 6.2075677 6.8603253 -1.3609474 -5.885055 10.068409 -8.653305 1.8864473 6.220699 -0.7114466 -9.567887 -0.6834883 -3.8320372 0.09362839 7.6609917 4.9060526 5.537945 -4.8186607 -2.5285184 -3.4491339 -11.140992 -4.0141864 0.18691435 -7.9976172 13.417913 4.3156853 -2.3218477 -1.4598039 -1.4124955 -3.7309828 7.5966816 -4.4393497 3.8038294 -1.0654701 -0.6945545 -0.31648242 1.385595 3.1756442 1.8235369 -0.04731468 0.80025023 -2.1562192 7.9185753 -3.4271066 -1.5187747 0.2057984 -0.6990345 -1.0844257 10.186243 -1.5869211 -0.87971056 -1.2020749 -4.291258 1.3239818 -3.119749 -4.246783 0.93317753 1.239525 6.5873833 -3.6084626 2.3428314 4.3633246 2.3421044 4.4952645 3.0718932 -5.633521 5.191788 5.1211867 1.4066161 4.689132 1.8278257 7.115713 2.6348875 4.862477 2.8819654 0.7879407 -3.8869495 -2.9501188 3.1075358 -14.81021 -4.026738 -2.2240655 -5.646382 -4.9674554 -0.67201465 -6.7694354 2.3055475 -2.5076053 -2.8318572 2.7694705 1.08971 -1.7459922 -0.18595836 3.1371746 4.854835 0.62937945 1.3311456 -2.0105984 -0.20605473 -7.922373 -6.2500052 0.26768202 -1.8468341 -1.4002435 1.143232 -0.21288463 -3.8873796 -2.7470002 6.40026 3.9630427 5.635188 0.52959603 0.2960422 4.433799 2.4876385 -9.624642 -1.1791503 -5.2372465 -5.2536607 -1.2842991 -4.7396207 5.0394816 -4.344878 -2.2772832 -1.6737125 -0.38030303 0.99657214 4.1789246 0.21018542 3.464814 0.71373457 0.6336422 11.088684 -3.9100623 2.538556 -3.8102524 -4.047649 -0.7389672 -1.2633687 -3.8623025 -0.2932455 1.3565623 1.7219787 -5.239817 -1.3639572 -2.7899427 -0.1024155 -3.4327369 -0.49392462 -1.8800392 7.6279297 -3.388882 -0.19767791 -6.688175 1.3742522 0.5472473 -3.8817785 1.1586747	6-de(cyclopropylamino)-6-(azetidin-1-yl)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an azetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
24906318	3.3497577 7.0863023 -2.9102657 -1.8518091 -0.55122524 -4.195713 -8.395191 0.6664457 -3.5698597 2.709452 4.6499686 -2.9730225 0.55520415 8.575869 2.8020635 0.7964489 4.3849816 1.7159336 -3.0135634 4.9161453 -4.119647 1.5049403 -3.0740707 -5.236444 0.397068 0.4595023 -2.712593 9.854473 -1.4042529 -1.4267226 0.27021664 -1.0897717 2.1608896 2.5125897 0.70217305 0.5800326 2.4312387 2.2202003 -1.4805304 -2.3246424 -4.1728344 2.096077 5.147848 -2.3272567 0.19411966 -5.7120147 6.543725 -6.2573977 -1.0321503 0.05303105 4.10641 -2.2219522 2.7586641 0.48465258 -1.8875178 1.2459168 -2.7481134 -1.2584305 -3.520284 0.46328086 -0.31742176 0.16678156 -3.5663245 4.5827274 1.4684215 1.5562053 -3.2063205 -0.42308757 -1.6616237 1.7656708 -1.0977888 3.8913736 0.21746546 -0.8263987 1.9429166 -2.9273295 -5.0418644 6.6788187 6.744273 5.2160897 2.2655258 -1.3316836 0.17712045 1.9662645 -2.3193831 -3.6614535 1.588523 -5.478245 10.947194 -3.6988094 0.4051511 -5.8286633 -3.1790595 1.1431553 -1.9041706 2.2314396 -2.2681215 0.026611634 -4.750466 -0.24520364 -1.1753172 -6.2618985 -5.528968 -1.0281568 3.136579 2.9689245 -2.779748 -6.580256 0.42951962 2.6916807 -2.2740119 -2.3069398 -0.19881418 -1.9917812 6.2498736 -4.381135 1.4823642 1.4698874 2.3256595 4.192419 1.0781088 0.8147693 -2.4432611 -0.7235098 9.485677 -8.019555 5.0856485 3.7459514 0.00059280545 3.6030686 3.015392 0.31789526 -6.994767 1.0340098 5.613851 4.291092 0.48565903 -2.078101 -1.219578 4.3423395 -3.6748872 0.74726814 1.35635 2.7450414 3.977799 -3.9280937 -2.2479656 1.241529 -4.8605843 3.1317976 4.718309 -6.1946864 -7.9754667 0.41766518 -0.78757733 -1.1081558 1.3653504 -1.3648725 0.6738436 -5.907647 -2.2396684 0.11762009 -5.4210014 -3.120868 -0.52828246 -1.8376868 6.8753443 3.042572 -1.7797537 -3.1098878 -1.4705586 -1.4869688 4.1955647 0.53103703 1.0718287 -1.7528553 -0.3262226 1.8777261 -5.5937943 2.4539008 5.0674267 2.6411858 -5.162908 -2.4015825 3.738054 -0.0403686 -4.698181 1.5770001 -3.0677443 2.046638 5.882933 -0.8972797 1.3541803 -2.1014755 -5.6201854 -2.3940094 3.658084 -0.16273272 -0.0057587586 1.4470495 5.112512 -8.059459 4.3218904 3.4924898 3.8446693 2.219024 0.19211498 -1.1771257 3.5469406 4.234107 -2.2865872 4.015506 0.53726983 0.318594 3.1738472 2.1208477 -0.7290349 -0.92566305 -1.602787 -1.951623 5.384428 -7.701994 -4.167028 -3.442574 -4.684461 -3.8978863 5.089446 -3.131951 1.008312 -2.0570467 4.505093 6.355938 4.912945 -1.4197154 -0.51669663 2.7824585 -2.4895077 1.8280503 -1.0681264 -1.1242393 -2.111567 -8.162084 -4.8920116 0.80183214 -4.099948 -1.8866172 4.6038175 1.82024 -2.828792 -0.3657149 -0.20313871 7.783497 4.620817 -2.323726 -2.4139624 0.7421284 5.771555 -5.1440034 0.36213216 -4.6749067 -3.5099037 0.1988156 -4.288997 1.1988728 -8.810436 -3.724298 -3.4637587 -0.23837647 1.8745784 4.7467766 1.1538901 -2.8460276 1.9686239 9.8522 7.8134985 -6.674103 1.7631739 2.865893 -3.7743444 -3.6181092 -9.913328 -7.5397224 -7.1518655 4.5682144 2.022869 -4.414966 3.0521584 -2.1825073 4.185575 0.08430118 0.7166747 1.3861215 6.9553547 -0.65670943 2.416708 -6.0324593 1.2440447 -1.812701 0.56791914 5.3125424	N-methyl-alpha-berbine is a quaternary ammonium ion resulting from the methylation of the nitrogen atom of alpha-berbine. It derives from an alpha-berbine.
9816627	-0.25975755 2.7859385 -1.3374343 -5.51181 0.51328176 -6.456031 -0.93937635 3.5584197 -3.026963 0.57246745 1.9825408 -7.6089664 -0.7935827 -1.396028 -3.1433773 -2.229666 -2.0711982 -1.2504736 -7.206671 2.2656896 -5.9946656 -4.3493805 -2.7357144 -5.9050055 -2.2543275 1.9701085 1.5793403 3.440548 -3.1603527 -4.9350033 1.4267944 -2.9450965 -0.2089533 4.751554 3.7045283 3.3203495 -2.6379862 4.0584784 -1.1068301 6.0917044 -1.1788698 -1.9991132 -2.1272748 -0.9505414 -8.36141 -0.28197688 -1.0322318 2.8779728 -1.1372255 5.2230163 3.30168 1.7407352 0.54971826 3.170606 2.7072577 -1.3478351 3.754301 0.25500116 -0.43732372 -4.000835 -1.9384232 -4.813826 6.5999804 6.323638 -3.308508 3.3034744 3.926666 3.0583515 -0.5858249 0.7903578 0.49650905 4.2964287 -6.2780423 0.30943108 -3.3859806 -0.5007698 -2.9056363 1.5778755 1.6994636 5.694145 -6.374917 -1.308585 -1.8278065 5.456526 3.7436862 -3.402543 0.6908168 3.267503 6.744048 -0.7926671 -1.5684112 1.1062354 -1.042688 2.084285 -1.4407486 2.0090003 -0.026715614 -0.073442176 -1.9851964 3.8441145 2.74025 2.4781356 -2.4086597 -2.2174754 -0.9285725 -1.6782534 -1.4602019 1.2577863 -0.70991355 3.9606252 -4.1131063 -2.7714708 -5.522582 0.5060075 0.69807494 -1.8935483 1.806737 3.783824 2.5158968 5.4540305 2.799102 1.4053968 -5.124546 0.5430239 1.0342805 -5.986505 7.1857634 7.9461427 -0.75458705 1.038015 9.275409 -1.1446047 -3.9763427 4.8907313 4.4307685 -2.0012975 -1.5534654 0.8899563 10.004537 -0.5702816 -2.3791654 -1.1145419 0.48128077 4.3663855 6.979901 -9.010256 -3.5098886 5.6667747 -5.866177 0.3379531 1.7540648 -0.95248306 -4.4156003 3.523637 -1.2243677 0.6383084 5.321687 4.453693 5.5248184 -1.8436891 -5.564592 0.51880425 -3.2062175 -5.6051044 1.6952395 -3.9564154 7.935773 3.4760883 -2.3862557 0.3578265 -1.276838 5.2133427 1.1702956 0.54308116 -1.2230598 -3.2192795 9.576259 6.4292874 -9.443905 -11.132055 4.115715 -1.3223622 -3.8349938 1.0773005 5.964528 3.8923745 -1.6393942 0.6121824 3.8137286 5.657987 5.4418683 6.5497236 1.0442958 -4.17178 -1.6356066 0.9525708 1.2691675 3.660734 2.2124934 -1.0109427 -4.17696 -2.2559621 1.7149423 3.4870596 0.0438926 -2.343008 3.188522 1.2584902 3.1329546 2.1323981 0.6551914 -0.47918653 -0.0034111124 -2.0501897 0.6758202 2.1954365 -4.6799293 -0.6608056 3.341443 -0.15891239 -1.268935 2.0493736 -3.1349874 3.08 -9.817272 0.13178194 -4.017608 1.6329559 -5.533231 4.9238725 0.3127693 3.190856 -5.8153934 -2.5867453 2.771559 1.7252297 4.8431954 -0.22884598 -1.1338389 -0.20912194 0.124667294 1.4607496 1.3003916 -0.18227327 2.8284411 -1.8239214 -0.795093 -1.2921531 -3.3141878 1.7659746 5.33186 1.8671312 -1.3507813 3.2282403 -2.041861 -0.6120707 4.8304605 -4.162738 0.765511 0.6269017 1.4359531 -4.082795 -1.1398124 -0.5039539 3.5406175 1.0499747 3.8952732 1.2763503 4.779941 -2.2430568 -2.2218766 -1.0684648 1.3705815 2.403086 5.1165156 0.63193196 -0.4712386 0.047822326 -0.70140696 -1.8712864 -5.062905 -0.9819894 -0.66072845 1.37722 6.7248926 -0.88627493 0.31774253 1.4954039 3.083712 -0.09747749 8.027358 -0.55941504 4.632899 -3.8506553 -1.70153 -6.6802664 0.99785364 0.7269294 2.2624583 3.062875	Leu-Lys is a dipeptide composed of L-leucine and L-lysine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-lysine.
122164825	-0.8779493 2.247745 1.0239458 -3.3551908 -1.9868624 -3.0980644 -0.5919817 2.1892834 -2.378411 3.6359 3.5730603 -2.72267 1.2216973 0.43391904 -0.7198642 -2.3544185 1.3558539 -1.9360998 -3.6771162 2.0529673 -5.0861645 -2.485264 -3.9547875 -4.5835614 -2.6406019 0.76093316 1.8868903 2.3320775 -2.0097413 -3.3601127 -1.4370798 -3.0421994 -0.12764256 3.5137603 3.2780244 1.248666 -1.161414 4.325509 1.3433039 4.5171103 -0.5285753 -2.5015423 -0.98141277 1.0244203 -3.5740554 -0.69575024 -0.39810523 0.8648878 -3.0113893 3.4670124 4.3899617 0.116951525 2.946526 4.0056715 4.3067136 0.68100756 1.6569257 1.9959117 -1.1836729 -0.64752585 0.47636628 -0.8541308 1.738031 3.1569366 -2.3916824 3.2346191 1.8641794 -0.4076532 2.2220688 -0.64494216 2.0766478 2.597607 -4.9055786 -0.057715893 -3.2323306 -0.5777014 -4.3891172 -0.35586557 1.48087 2.802052 -4.062943 -2.584755 -1.2402807 3.4443738 2.704666 -1.8093133 -0.5254699 3.1719 1.6020536 1.4914781 -2.1872864 2.8791575 -0.72148204 3.1345873 -2.4981427 -0.7972402 2.6972125 -2.275866 -1.1479443 0.7940862 3.3559334 0.49439153 -2.7935064 -1.4990726 -2.7888098 -0.97560656 0.0648026 -1.2152506 1.2975452 3.3796403 -3.215774 -1.0739986 -3.9458487 0.43530214 -1.190049 -1.2741542 0.16142055 0.16318199 2.9852605 3.0939124 3.0491114 -0.5884288 -2.2161255 -2.6485229 2.189998 -4.08988 5.2979765 3.4327695 -0.8297262 1.2289034 3.7457144 -1.8570607 -4.136941 4.0131 2.6117704 -0.8407615 0.1848428 -1.4361409 7.6334043 0.5379262 -1.7667062 -1.2573366 2.27984 5.2178087 5.7136683 -4.4776335 -0.4698362 3.9224205 -4.6151214 0.3835315 -1.0825558 0.14072604 -4.4119797 1.3801608 1.3270888 -0.9553593 2.1830423 2.9544382 5.7151914 -0.9533819 -4.915458 2.271977 -1.778437 -3.523073 1.8794056 -2.6754036 3.062118 2.9182584 -2.5023894 1.6438665 -0.23651743 2.6115835 0.44978425 -0.95827925 1.3670477 -2.3830934 7.345456 3.675926 -1.9893968 -4.6851153 3.0756016 0.6466596 -1.0880857 1.1723346 3.9656768 -0.03458509 -4.9571013 0.011898771 3.1392374 2.1229336 6.7441974 5.0432496 1.0055957 -1.9607159 -2.4447923 1.9099125 1.9477257 1.6768256 2.5534406 -0.91290355 -4.580087 -1.725472 2.5424635 3.3375766 -2.1935945 -2.401423 1.4723251 -0.210254 1.7979424 2.6118898 -1.6561917 1.9498652 0.7111678 -1.2269839 2.7392402 1.3170362 -3.1422193 -1.4787979 2.6746173 0.5455365 0.14097264 3.569568 -3.1528919 2.7443063 -6.8200436 0.42003033 -0.47680917 -0.16512571 -3.67337 2.2333329 -1.7707106 1.6302476 -1.6821944 -3.5649052 2.944825 1.4426292 3.4539397 -1.1330495 -1.4645772 -0.01722727 3.5195844 0.6608443 1.3727014 -3.6361012 0.553747 -1.2807621 0.7864815 -0.34823063 -2.3842802 2.387506 2.667738 3.1652842 0.61084867 2.7936404 -0.6648041 -0.036021814 4.9229994 -4.854241 0.50372535 -1.6623356 1.2061993 -2.5677416 -1.2063287 -2.5424056 -0.7223712 1.017846 2.8846526 2.3123884 4.514306 -1.0338489 -2.851522 0.79729724 3.7337003 4.4920616 2.8517213 -0.9941189 1.4267406 2.5347319 0.6776377 -1.9719459 -5.5207524 -0.7372087 -3.5085921 0.25483492 4.3734818 -1.1669971 0.06902777 -0.730154 2.9199078 0.11437129 7.296272 -0.20071648 3.6220202 -1.3319254 -0.08567184 -2.3286037 -0.31668073 1.0002533 2.8119771 1.2835116	N-acetylalliin(1-) is an alpha-amino-acid anion that is the conjugate base of N-acetylalliin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylalliin.
45266595	7.990858 19.4112 6.2750797 -7.571093 5.1012964 -22.646215 -4.825983 15.765152 5.386996 13.70719 16.791725 -11.402819 -0.9574635 8.270753 5.7461104 -10.365446 6.7405887 -2.1019588 -29.43279 12.2285385 -21.016731 -17.244978 -19.019323 -15.035048 -17.375292 5.5688334 4.645798 16.248861 -7.8775854 -14.295081 -1.6040287 -1.6415259 1.8860499 14.942905 18.961012 7.2941175 4.6162486 17.324984 0.26715922 4.5002136 -13.243991 -0.33158886 -3.22082 -7.4426484 -15.1977625 0.7299447 8.009716 -1.2920018 -4.5508723 6.1611295 22.113342 -2.068325 13.208141 9.975781 17.865126 -3.7817953 2.5746427 -1.0753478 -9.039842 -11.02036 5.9318542 -9.446832 7.8720355 12.204974 -3.2072675 -0.041543365 7.9903536 1.0869743 6.0920024 1.0187134 1.4329929 8.054012 -19.018515 6.620224 -2.2570913 2.2780714 -19.55716 6.6473794 6.4007573 6.5597944 -8.435542 -10.748242 -1.528236 6.9591575 2.9030414 -2.4125972 11.03262 8.164084 14.295535 -7.6797585 -5.1035686 -0.25300956 5.433529 4.0134234 -8.4965725 -0.16980103 14.774529 -2.62704 4.5864887 3.070134 10.011825 7.6438117 -10.087421 -1.6196239 -2.7884672 -3.4288042 0.70677406 -3.3491752 7.578349 20.18969 -17.689877 -5.8188725 -11.377452 -2.170889 14.192106 -0.057403676 -3.6897724 -1.147042 13.739259 11.798683 17.930122 -3.8485844 -23.216877 -0.8451047 11.3744755 -21.97093 26.858013 13.686074 -2.277391 18.99775 10.956312 -0.71614254 -17.505173 17.757055 23.503963 1.9596353 7.619806 -1.077071 25.197271 15.129654 0.14543737 -6.8364563 4.2987447 16.404354 25.40537 -20.807266 -3.8800454 25.315266 -21.794893 2.4243207 13.502393 1.6914096 -21.654566 1.8003917 -3.5808601 3.5904033 15.760348 19.893248 21.111929 -10.60589 -12.073694 3.3429422 -18.857777 -10.450107 8.421643 -11.838465 25.332886 10.945653 -17.425144 -1.4253293 5.761289 10.866772 10.035848 -8.171355 2.0236757 -7.347934 22.163647 8.451657 3.0827444 -4.174318 2.2075338 -0.65847194 -6.1154313 -3.0171313 11.446217 -0.6451774 -4.5703683 -3.4887683 2.9794695 -1.3628561 15.353334 11.5285845 2.7263103 -3.0985522 -7.724102 4.7328606 3.7683506 -4.6988926 -2.6769807 -1.6375675 -8.963335 -10.712533 11.261617 17.33188 1.0364679 3.7995524 3.091115 -3.3333433 13.559535 13.200029 2.3866062 3.5349228 -0.48631588 3.9775205 -0.060673177 10.0121565 -3.474535 6.3375854 12.555746 0.8952198 -1.6735384 -7.155041 -8.727609 7.321759 -15.699329 -9.9354725 -3.2374463 -0.4088846 1.1998588 -2.6156192 -2.3660336 12.570929 -4.0600166 -7.333681 2.2087803 1.6928079 17.407589 -5.5217576 -1.2888974 -5.1240735 8.375435 0.3734464 -0.9968765 -8.287182 11.795932 -1.0765828 2.9368513 -5.804377 -3.0631967 -1.0333233 13.032567 7.9157977 6.247173 -0.6092182 -2.145947 8.5890045 5.3455696 -19.076044 -3.8482635 -4.1388535 -1.3290999 -7.3037486 -3.06684 -4.233525 5.23615 -3.7369177 6.3029633 4.9793544 9.392723 -5.8281803 -0.787976 6.8665986 14.733289 -0.33963782 21.269777 3.0108109 0.59162986 -10.988905 0.15447792 3.284781 1.5039731 -7.27575 -10.022522 0.8552985 12.123702 -9.310372 -1.3197966 -8.115737 7.260009 -5.1322794 16.314743 0.6184686 14.596657 -5.1996503 3.831408 -15.325732 -3.6681714 9.453398 5.28256 7.473151	Acryloyl-CoA(4-) is tetraanion of acryloyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an acryloyl-CoA.
71728340	2.9946225 13.718893 3.399765 -2.719294 -9.183475 -36.33658 -1.303762 -1.0093234 24.215744 18.164639 10.969106 -15.231081 -18.358765 29.560722 15.334693 -6.3808355 28.888731 -14.737565 -52.898376 24.24653 -16.015734 -38.542744 -24.146935 -7.7419615 -27.278223 3.8031461 0.87980235 31.662527 -0.73679394 -15.996317 5.460841 -0.5191197 3.0164495 24.944937 39.926373 0.71224713 -7.70238 23.070496 -6.4658346 -1.1708102 -24.425913 11.831427 14.646274 -5.266272 -7.438807 -4.9346757 2.8399618 5.8573546 -4.936112 38.282455 18.906668 -12.455874 24.41148 2.9699411 24.852077 18.131023 -11.468547 21.749882 -9.659016 -5.337154 17.736357 -22.978727 -4.834204 29.09939 -14.983569 -7.0248594 12.789827 13.258874 4.894221 -14.536189 -8.540943 6.3591695 -24.156916 9.220476 7.314842 -16.180994 -29.17414 34.955452 6.965025 13.943931 -16.413439 -11.650968 -5.582931 15.71202 10.290555 -12.030876 15.314651 -1.5637462 28.3042 -10.744793 3.4455574 -3.268542 -6.4869533 6.1811914 -4.657727 0.38942164 16.069754 9.096248 -3.8282962 -7.9714775 13.775143 -13.734651 -27.78806 2.299261 22.949005 15.229224 -9.450946 -11.858435 -1.9957423 19.35323 -25.27092 15.718301 7.9149833 -7.61973 30.717974 -17.903393 -7.18176 4.9218726 22.065208 24.44245 19.253275 10.256556 -22.945864 -10.76925 20.20417 -47.562183 38.144104 15.251215 -24.033007 23.962528 2.8196683 3.0125442 -29.521334 28.8327 44.038094 14.812316 15.865823 -0.18789929 33.491234 30.964954 -23.57279 -0.9148954 5.2737737 9.346185 38.646584 -22.27081 -23.119995 31.002035 -24.977182 1.8216692 9.936982 -0.21197651 -21.726006 9.409323 3.541978 10.810418 32.84851 20.797976 38.90285 -12.123651 -32.750454 6.4240026 -20.411772 -3.3042383 -5.8178935 -2.6029525 59.240425 16.899977 -28.939077 -8.004785 20.187605 28.785494 12.313845 -1.691414 -8.479845 -3.6965482 19.388388 28.408182 -9.0033655 1.3027151 -20.607273 10.412234 -27.383286 -1.4219509 8.4604645 -4.6906433 -3.7032592 -6.1452246 8.591286 0.8425047 17.756895 15.12396 9.824169 5.0625806 11.042676 10.515212 14.58058 -3.0081577 4.3906593 8.531725 2.7631006 -2.83153 16.700727 33.854572 12.632979 6.1873193 2.4881077 0.24528453 4.6065803 20.939308 3.1390495 -5.1544585 -20.744755 -16.93244 -3.738235 14.36112 -2.0524287 -1.5157104 7.55219 -4.9045324 2.486279 -11.897053 -7.5083637 14.569818 -8.278216 -28.64552 -17.300323 10.125153 12.969916 13.294503 3.5364542 10.509066 10.870913 -1.1045527 -2.158074 5.7346573 23.197277 -1.1994147 -27.327982 -23.189579 -11.922739 -2.298267 -8.536093 1.1671623 5.664301 1.4680908 4.219281 -5.8369994 -11.5711355 -13.441529 7.0531573 10.090772 -11.326827 11.188178 7.1049724 22.163843 4.8541923 -28.574026 -5.687866 8.317933 -21.317236 -6.2076383 -2.3170426 -1.9742405 -1.1753092 -15.690422 13.091896 6.132392 19.679289 -4.437561 4.1196423 -5.477427 -2.8135424 16.297058 36.00033 17.815647 -6.2074084 -6.0084805 8.054131 1.2210904 -16.465946 -10.704792 -2.7370377 5.9686956 17.874178 -22.33627 -23.059687 -8.192952 33.179996 12.890703 15.151973 -11.489444 47.997093 -0.69674265 0.2667781 -39.170845 -0.9589594 -8.306412 17.667477 14.372538	Holothurin A3 acid is a triterpenoid saponin that is a tetrasaccharide derivative of 3,12,17,25-tetrahydroxy-18,20-epoxylanost-9(11)-ene-18,22-dione. It is a triterpenoid saponin, a tetrasaccharide derivative and a heterocyclyl sulfate. It is a conjugate acid of a holothurin A3(1-). It derives from a hydride of a lanostane.
3114900	-2.9888833 8.004861 -3.9983473 -2.6867275 0.5941947 -8.179173 -8.694411 5.091688 -4.6652284 3.1341658 5.520824 -8.680817 0.69401294 8.266729 3.958304 -3.561234 3.9246368 3.3411183 -10.68095 4.893444 -5.420544 -1.6207619 -1.2874242 -9.785026 2.183418 -0.6625114 -1.2660127 8.534301 -4.592453 -8.040392 -3.5487204 -1.8603928 3.3282065 5.0940104 0.82982194 6.79766 1.402394 2.8403702 -0.26464513 2.8444304 -2.753077 1.9358587 4.856414 -3.798014 -5.1475534 -2.1678905 9.263315 -3.9420457 -2.313024 1.4182324 10.116598 0.5459243 3.297658 5.5157447 -3.8150837 -3.150295 -3.8610816 -8.039189 -4.8848076 -0.99587274 -2.2723944 -0.71808827 -2.031514 3.1355453 -4.2540865 4.128625 -1.1170508 2.226724 -4.3044453 5.823873 2.0441303 2.4340312 -1.9118918 0.42863393 -2.3512459 -3.2303448 -5.186763 7.4967713 8.430987 10.012186 1.1244328 -4.428459 2.299251 3.1483374 -2.711957 -1.742109 0.830655 -2.1333382 9.530555 -4.7418537 -1.4179444 -5.7619677 -0.09237492 2.6619995 -0.5583977 1.2344629 0.07783915 -2.0152965 -7.374841 2.1792872 -5.7078023 -2.8054738 -6.63699 -0.70580983 3.6283188 1.0344615 0.899999 -4.805032 0.5574782 3.8712606 -3.1137474 -4.521306 -6.634169 -3.872906 6.7104406 -4.281781 3.6297598 2.015554 3.062844 9.026589 1.0961198 -1.2184608 -7.44179 -1.5473298 9.304626 -6.943202 8.396409 7.528276 0.75790423 2.4076438 8.746762 0.6275708 -9.210624 3.0514088 9.378714 3.9449625 -2.33299 -4.611903 1.8089185 9.004329 -2.5392473 -0.5196409 -0.58858025 6.2066283 13.894042 -6.5175214 -4.1548977 4.3088865 -6.783305 0.79536897 12.092093 -7.3871207 -14.027748 2.438762 -2.6992302 -1.4882658 3.8217611 0.3754117 1.053127 -9.202487 -2.3132267 -0.3418644 -8.137643 -2.8443449 7.011347 -5.470028 13.549009 5.427076 -5.046966 -4.1405153 -0.9292782 -2.2147005 8.616504 -1.6539509 4.5698643 -4.5342116 7.111892 1.0567844 -8.094611 0.7038752 10.396241 -1.3136513 -7.671109 -2.7870958 4.1825786 1.3374301 -9.334228 4.409869 -2.4724786 0.061302073 9.292318 -1.6528347 0.574648 -3.0872848 -8.563954 -2.7985978 2.7677214 -0.6992558 -0.66938555 -1.1677307 -0.115805484 -13.701479 -0.033287957 4.127224 1.0069507 2.8917994 2.9796128 -6.5939407 8.567372 2.2220953 -1.3953508 9.998722 4.082446 3.7024493 8.04394 1.5758986 -4.566568 2.7250106 -0.88514775 -3.9722295 2.3622613 -8.950338 -8.320906 -3.7177484 -11.8197 0.5588601 7.4836674 -3.8220158 1.5350811 -4.5503798 3.5861998 12.184792 1.6416732 -3.1939573 -3.239305 -0.14197916 -1.2719116 0.69724345 1.972389 -1.7204798 -0.562794 -9.531708 -6.3666086 0.5073477 -1.0077469 -5.285228 8.127903 -0.3286795 -7.493938 3.1850622 7.005502 7.1593437 5.306342 -3.1438854 -5.751178 -0.91662586 6.4305286 -6.854432 0.8263836 -9.372513 -0.064259425 -5.8920355 -9.440883 3.2675455 -6.857122 -1.711652 0.6480044 1.556036 2.8560333 4.6906652 3.3256223 -2.8905957 2.5866709 13.773418 12.810152 -2.5244572 3.121231 4.103839 -0.60636675 -4.1028104 -10.074529 -9.433537 -5.5421963 7.4579225 5.0146074 -2.5450354 4.98657 -0.42327225 6.6624 1.255636 3.3523242 2.2132387 8.761021 -3.336352 4.2931743 -5.7789965 3.8725011 1.0249834 2.4959416 5.9119225	GRI977143 is a benzoisoquinoline that is 1H-benzo[de]isoquinoline-1,3(2H)-dione in which the hydrogen attached to the nitrogen has been replaced by a 3-[(2-carboxyphenyl)thio]propyl group. It is a selective LPA2 receptor non-lipid agonist. It has a role as a G-protein-coupled receptor agonist and an apoptosis inhibitor. It is a benzoisoquinoline, an aryl sulfide and a member of benzoic acids.
71728446	1.2047544 2.4961011 0.159445 -1.2080629 -3.1145267 -5.457731 -0.09114474 0.104967 3.2915373 2.3727791 1.3215084 -1.656549 -2.420805 1.6085981 0.57193875 1.9252727 4.1234007 -1.3248802 -6.8788977 3.9689353 -1.1478753 -7.1000338 -4.785081 -1.0296438 -2.5262947 0.5142327 0.97454655 3.2317317 0.75822544 -2.0808454 1.7563795 -2.045932 1.3138043 4.056982 4.9934015 0.76645994 -1.1272857 3.2171896 -1.1528571 0.011661604 -5.6059523 3.2294998 3.7743096 0.14287515 -0.6120713 0.7510502 0.6343495 1.3129047 -3.2149653 4.065301 2.927485 -2.161349 1.7836556 0.7118263 2.0630019 3.5318644 -0.8233739 5.415393 -0.52668333 -0.29039595 3.3617167 -2.9120002 -0.24859601 6.072228 -2.8610086 -2.0326843 2.6806922 2.0846486 0.2909464 -2.9941041 -0.37468868 0.740718 -4.071257 0.5734241 1.9647187 -1.112774 -2.9569385 4.3584228 1.2456436 2.174603 -3.0899117 -3.1664007 -0.5510054 2.6812391 1.5992831 -3.205653 1.3404341 -0.1424014 3.0666995 -0.7756454 1.2783902 -0.51467377 -1.1877232 1.0600019 -1.9388413 1.7763833 1.7072256 -0.627709 -2.542287 -2.283311 2.6471195 -1.645168 -4.389998 -1.4629602 4.2405953 1.7475967 -2.551667 -0.79016525 -1.0076318 3.1491966 -2.3343902 0.8800632 2.4031067 -0.2738507 6.7945166 -3.2618737 -1.286146 2.0487547 3.7122707 2.366497 0.5640051 1.328093 -3.5292027 -1.5886933 2.654327 -4.485802 2.5672965 4.1205845 -4.046607 2.6046968 -1.6123066 2.592925 -6.9276543 2.9183145 7.535276 1.386358 1.988446 0.0022544377 6.469048 4.2883224 -0.5449611 0.13113645 0.066973135 1.4306775 3.1922135 -3.9687085 -4.0975294 4.2094555 -2.076663 0.37251016 -0.19700657 2.2321782 -3.075912 0.5799517 1.5575389 2.5197592 6.1913934 2.6290677 4.076216 -2.051822 -5.3560963 -1.4461222 -2.6442976 0.023682654 -1.7859521 -1.8428293 9.064361 2.5863388 -4.6318116 -1.8510838 1.7393072 3.1776607 3.3011155 -1.443281 -1.5429428 0.6278722 4.837288 3.8852048 -1.8549521 0.8491771 -2.6841247 -0.97081447 -5.7610188 1.9907793 1.5579877 0.8851863 0.23999219 -1.7257437 0.65111804 -0.6822288 4.0788693 2.2557287 1.7838566 -0.7682345 0.6087359 2.943275 3.2919235 0.75743306 1.6897053 0.1060085 -0.17775407 2.0442133 1.8347583 4.223459 1.9529982 0.006336242 1.9753201 -0.5606434 1.3240063 3.0918188 2.3532722 -0.5738567 -2.7005115 -1.805789 1.7179991 1.7800307 -0.28784752 -1.8541116 1.133405 -0.00080764294 0.4756172 -0.5177559 -2.0873322 2.9450178 -2.30115 -2.3785985 -2.5809066 2.8526945 0.39113644 0.9761354 1.1214541 0.7655218 0.078823894 1.1070675 -0.48860753 0.5858898 1.6086967 0.7896998 -4.137578 -4.33199 -0.71763164 -0.31628668 -2.3939295 1.9748149 1.5421051 -1.6038054 -0.78620446 0.26986074 -2.0131536 -1.715739 3.3356886 0.18529305 -2.0763664 2.904499 0.7575497 2.0635648 1.40897 -3.0411515 -0.5186603 1.1084192 -3.9997272 -2.2375963 -0.36219108 0.67795694 -0.5074411 -2.007514 2.9460878 -0.35249916 3.4923136 -1.0401018 0.8672527 1.0014026 -1.1376836 1.7096288 4.4670305 2.511042 -0.53813434 -0.7347278 -1.1607902 0.8712172 -1.4442567 -1.2363988 0.9844473 0.64869756 1.0145458 -3.9305022 -3.1180413 -1.2677479 3.6269143 1.0974923 2.8354335 -4.9915304 7.339445 -0.44986415 -1.4576173 -6.7276487 0.1337302 -2.442163 3.568901 3.08938	3-deoxy-L-threo-hex-2-ulopyranosonic acid is a ketoaldonic acid that is the L-threo-isomer of 3-deoxyhex-2-ulopyranosonic acid. It is a conjugate acid of a 3-deoxy-L-threo-hex-2-ulopyranosonate.
91896478	3.3502505 8.272214 1.0117952 -2.3451047 -2.6051886 -15.213857 -3.798607 0.17620753 6.681027 5.718575 4.774552 -6.721447 -5.421407 11.853986 3.9201548 0.59588325 8.234497 -4.4464808 -17.269081 10.116047 -8.419059 -11.873972 -9.174659 -6.317505 -8.479332 4.3190117 1.3452275 12.668422 0.93987477 -4.821029 1.4217823 0.47835532 3.734853 8.557108 13.724836 -0.28947374 -1.6978551 7.141896 -0.9677867 0.14339557 -11.144753 3.5685852 5.227554 -1.6357245 0.47224477 -2.5398088 3.839478 -0.85004157 -2.524343 12.430202 7.730728 -4.853553 7.639882 -0.12007399 8.499842 5.145261 -3.6584609 6.433879 -4.110526 0.8150965 3.477096 -4.9665728 -3.9153733 7.484697 -4.5060563 -1.7260696 2.4244442 5.0956616 0.33584046 -6.355175 -1.5549048 5.725827 -6.330238 1.1280507 2.218332 -8.100003 -12.480398 12.0870075 4.718851 5.7029757 -4.539184 -7.8934917 -2.8828347 4.2917967 3.4472096 -6.357698 5.4400516 -1.3995807 11.161326 -5.148826 2.0029173 -4.454603 -4.352521 3.1561806 -2.259015 0.24692392 3.7504196 1.7165716 -3.804735 -4.0955 4.857177 -8.633199 -12.635755 -0.19814548 10.796152 4.9415474 -5.5880866 -6.95558 -2.505955 6.6296005 -8.464925 2.0935059 6.2784214 -1.7402298 14.132344 -10.15786 -0.3394564 2.3470845 9.229477 8.221978 7.0281663 1.7207664 -8.895605 -5.6336784 9.561542 -16.899843 13.59087 7.7135158 -9.931828 7.5522776 1.4222733 3.1268806 -13.123318 7.363809 17.412025 7.210794 6.4783344 -1.3504319 10.828683 11.81571 -7.351698 0.21196282 2.856882 5.2424545 12.661485 -6.416836 -7.2502313 9.193519 -8.586178 2.9722946 5.55289 -0.05978436 -10.408931 0.72044456 1.5702853 2.2993329 13.995583 4.2458367 10.554096 -7.511459 -13.679972 1.768991 -7.9289484 -2.919486 -2.3835714 -4.558176 20.565224 6.0638137 -8.645553 -2.9118345 2.1370623 5.8135257 6.251658 -0.8617578 -1.4991059 -1.8268819 4.9606943 9.463043 -3.1571271 3.6845899 -3.4275835 3.9032779 -12.353818 -0.94782555 4.328252 -3.94611 -0.9759424 -4.740826 0.5618256 0.94973713 9.749378 4.9012384 4.3611007 0.3324964 -1.718188 4.0520163 5.694893 0.3840003 1.1133924 2.1858325 4.4456286 -2.483997 6.5897393 10.084773 5.61537 3.39756 -0.04170488 0.67860514 2.218683 8.22051 0.07978739 0.4614707 -6.5224676 -3.7058408 1.7924678 6.27278 -1.3465407 -2.096754 0.6587917 -3.3575351 3.77691 -9.305006 -5.234662 3.5364196 -2.4382534 -9.686668 -3.0904136 -0.06407602 2.707534 1.2576406 1.7457304 4.124716 4.993428 0.6686757 -2.077123 2.4002488 6.5720716 0.7791888 -5.436866 -6.0429873 -4.950803 -5.75607 -5.8734846 2.0429735 0.86199594 -1.2751393 2.5376332 1.1802974 -2.9836276 -4.629254 3.568628 4.996354 -3.4609485 5.1542006 2.2120378 9.107958 4.923704 -11.863802 -1.6400126 1.4089715 -7.989242 -1.8003337 -2.189715 1.3355331 -7.250373 -4.656229 2.4701512 -0.075376056 7.4087334 1.1767194 0.06080728 -0.766059 -0.5310364 8.416715 15.050508 3.64528 1.3669481 -3.0708108 0.089817554 -1.3300554 -6.666042 -9.0585985 -0.9691901 1.963251 5.247337 -10.621895 -7.740716 -4.7833033 12.36655 4.24317 2.2543683 -4.309953 17.517912 -0.90741235 0.27799273 -14.014051 0.69527555 -5.4311748 6.034837 6.0357437	Estriol 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of estriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of an estriol 3-O-(beta-D-glucuronide).
54671990	6.8918266 7.465248 4.0408964 -4.2195187 -7.4681196 -13.811387 -4.3793015 -2.8520107 11.977177 12.207759 10.346451 -11.525138 -9.228977 18.718275 7.141331 1.2093077 21.37766 -7.6337686 -21.821808 11.42526 -6.0555444 -24.38311 -16.072073 -0.564072 -15.060745 5.5298486 0.49643132 20.196083 0.32964936 -12.382623 4.2344604 0.65641797 -1.749371 11.423763 22.96643 -0.83443516 -5.050909 12.539726 -5.8718348 0.39638916 -14.699461 7.5201235 19.903502 -3.8473456 -3.8087664 -0.4434431 -0.3055851 3.7734096 -4.2196155 14.866486 11.087905 -11.313316 9.504495 0.023337997 8.770536 13.804423 -2.32855 17.42335 -2.8128633 -1.6705602 12.795286 -13.597456 -4.1814427 21.75806 -9.147216 -6.7553687 3.932106 6.109052 0.49791297 -9.223538 -7.9855886 2.6375337 -14.845463 -0.3758838 7.8990126 -7.816294 -6.931117 20.290916 3.6279254 7.938902 -7.586179 -6.3116474 -3.696131 12.161009 5.8893876 -7.023622 8.532917 -5.309163 16.792181 -4.442908 6.6308637 -2.4254615 -6.0145016 4.2273564 -0.8798096 5.58432 4.3093815 7.52311 -9.718137 -6.551919 6.084443 -13.390572 -13.264538 2.0207806 10.650052 10.57025 -8.757195 -11.367644 -3.0625658 13.675497 -13.720584 10.875041 7.2809887 -3.3483899 18.316265 -11.468178 -2.4728827 -0.43393287 12.756571 14.92602 9.019661 7.1619782 -11.232156 -4.509545 15.027368 -23.762995 17.070389 7.0543404 -10.021667 14.457005 -0.29432675 4.269548 -19.169132 9.866303 23.53998 9.6049185 7.0793915 1.1034749 21.613735 16.417261 -13.017137 1.2913557 4.746524 6.665931 13.381028 -14.09584 -14.950363 13.231412 -10.1505165 1.0090125 -2.7468152 -0.27507558 -13.832148 5.370129 7.690143 2.730421 14.605514 12.0151415 20.641146 -7.9378705 -14.037026 3.0468836 -10.726288 -4.4654527 -13.724694 0.8787654 26.871897 6.7836266 -13.969113 -4.287936 8.656295 14.582211 3.401189 -0.08536054 -5.408319 -2.0186021 5.050857 14.899686 -4.1221046 2.600665 -12.596937 5.717564 -15.832974 -0.2991356 8.168399 -1.9784993 -6.8648396 -0.92613864 3.4316823 0.32400954 14.730401 9.735398 6.384478 -5.8826265 7.345041 5.1019797 12.030362 -1.3453028 3.488863 5.136514 4.248721 4.3997555 9.902586 18.13829 7.456097 4.7511315 8.438936 -0.8750808 4.8513517 12.408845 3.2031734 -2.3799548 -14.661676 -11.702279 1.858088 5.337628 -0.6550282 -2.3594737 5.566228 1.2167709 5.8350453 -7.176409 -7.189077 4.4632163 -1.7492765 -17.881096 -8.42591 6.1645637 6.6028833 10.9425955 0.09835225 2.6604683 6.157857 -4.5754933 0.9427261 4.5097446 10.443861 -0.4783783 -11.343235 -17.730927 -8.450544 0.37007362 -8.917186 2.9685335 -3.5122118 -2.1968486 -1.9130285 5.939265 -6.445988 -8.785148 3.003409 3.5280144 -8.143566 2.8811686 5.9353867 15.637093 5.099848 -12.317028 0.4261788 1.4872824 -15.930945 -1.0645049 -5.256126 0.2376832 -2.7238083 -9.553938 8.425478 0.5645757 10.843678 -6.4921823 2.2434213 0.36502033 -4.739418 15.435459 15.756711 7.2147174 -4.5313087 -0.07669146 -1.1146718 -4.6291494 -13.28394 -5.45918 -0.9286282 -0.2050691 3.366057 -11.529759 -17.233885 -1.7650146 17.941292 7.672606 10.5641365 -5.649938 27.254637 6.365346 -5.338406 -24.463758 1.0251974 -6.649995 8.769986 11.494207	3beta,6beta,23-trihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside is a triterpenoid saponin that is the monosaccharide derivative of (3beta,6beta)-3,6,23-trihydroxyolean-12-en-28-oic acid. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a beta-D-glucoside, a monosaccharide derivative, a carboxylic ester and a triol. It derives from a hydride of an oleanane.
45266882	-0.40539545 -0.4518201 -1.047849 0.7578491 -1.8856721 0.93161774 -0.34948438 -0.31219983 1.6514988 2.1373308 2.3081136 -2.486391 0.022172898 2.132219 -0.33557695 -2.0290391 4.6011615 -0.08165954 -5.923262 1.4953359 0.88338643 -3.5044746 -3.8820043 -1.0074112 -1.8392708 1.2089475 -0.3606097 4.898996 -0.042792484 -4.3244634 1.0504119 -1.6878865 -0.23403385 3.9920897 4.58943 -0.24550486 -1.5814222 2.3301287 0.061895244 -2.017211 -1.1225743 0.75724125 2.8858087 -1.60851 -2.3228292 -1.706789 1.1232325 -0.4630175 -0.1277551 0.68666124 3.6245155 -1.5182981 2.362971 2.8935058 -0.71333486 1.8211474 -0.3653431 0.8529793 -0.16954067 -1.1783428 0.46784002 -2.0078707 -1.3728446 5.5722055 -1.5301121 -0.3314347 3.110342 1.6251448 -0.83899236 0.8699691 -1.7308192 -0.98093736 -2.8323634 -0.78481144 -0.7057491 -0.64006495 -1.0813117 2.9869444 1.8592383 3.1843913 -1.100192 0.13332126 -0.3997574 5.1117387 -0.46087867 -2.1894166 0.31768557 -1.9296145 3.672609 -1.0332111 -0.12340437 -0.9115555 -1.1053317 -0.26054507 -1.068236 1.085097 1.454513 0.22652614 -0.8808461 -0.37882033 1.5882535 -1.846573 -1.6646371 1.2825698 0.68074524 3.210871 0.08933996 -1.7069433 -1.6436957 3.9011936 -2.1259768 1.0864801 -0.261889 -2.0478919 1.9279301 -0.6273215 -0.23012637 -0.12441773 2.6916444 3.446963 1.0176446 -0.17468971 -0.8241328 -0.54724705 3.2857792 -4.389621 5.1895223 0.36121094 -0.855479 3.3374295 1.4117532 -1.4844048 -3.2862942 2.5474534 4.295373 1.2207893 1.5114439 1.1511278 2.793612 3.651613 -0.40928626 0.26114348 0.9568877 1.6362685 2.6806395 -2.123082 -4.230017 3.533451 -2.7730513 -2.1535652 -0.9664748 -0.8690643 -2.903676 1.2298512 1.179461 -0.6898055 0.5267032 1.3720875 1.0262713 -1.257989 -2.349044 0.5826104 -1.5386219 -0.29844874 -0.9543066 -1.3721687 5.8404613 4.359141 -3.462793 -2.9029198 -0.59552526 2.681282 2.4449399 -1.2945786 -0.8961119 -2.5134203 1.9510348 1.5027876 -1.9076617 0.27585724 -1.0974119 1.1425915 -1.5477275 -1.2660213 0.99751 1.2296994 -3.559818 1.3433826 2.3185015 0.73673004 3.3411286 1.4212496 -0.88887775 -1.2942532 1.2283518 -0.3745874 1.4467255 0.40611005 2.933732 0.5364117 0.4043756 -0.26522684 1.2459416 3.5743058 0.102208726 -0.27408475 1.1879592 -1.8302416 0.978142 -0.14988464 -0.62120336 1.5392056 0.056820735 -2.4384112 2.8006139 1.6545866 -0.81855637 1.3464924 0.29125702 1.7141478 2.0556731 -2.5018303 -2.3049521 -0.30528107 -2.8265834 -0.835143 -0.13782506 -0.9490019 0.37456805 2.1439342 1.0379909 3.4184952 0.2046529 -0.44310528 -0.6151746 1.1388285 0.70594615 0.039077867 -1.952656 -3.219606 0.5607366 -2.490663 -1.9198366 0.44220906 -1.33464 -1.2714676 2.3179083 -0.10080469 -3.670597 -1.483419 1.9284674 1.0558969 1.8629066 0.83737755 -0.6470791 1.8293039 2.8118427 -3.819199 0.16897656 -1.9030379 -1.7185647 -0.96183884 -3.1015496 -1.0584149 -0.44829157 -1.7908015 2.7673519 0.8655311 3.754126 -0.7438368 1.7443998 -2.6492548 1.1109984 6.0248747 4.952261 -0.9900006 0.8727304 3.5641575 -0.87110245 -2.9104986 -5.499781 -3.10223 -3.4479861 2.167674 1.8685377 -0.60977036 -3.2396657 0.060925618 3.7518358 1.9990728 3.9982677 -0.2026672 5.616903 0.07116124 0.044417873 -5.3993897 1.1313317 0.05428247 1.6985539 2.7525418	3-thiocyanatomethyl-5,5-dimethylbutyrolactone is a butan-4-olide having a thiocyanatomethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a member of thiocyanates.
14371531	3.1679173 4.5144563 -3.4920053 -1.0511361 -3.8724122 -5.181359 -1.8812201 0.4088251 1.2283026 3.1922283 0.36330393 -1.1212761 -0.2150568 3.7590992 -1.6099083 -0.329978 5.541485 0.39855832 -4.196527 4.651426 -2.5209348 -4.1540174 -4.4802575 -3.318187 -2.3899841 -0.63514245 1.6942647 6.611028 -2.1526048 -1.6080923 -0.5909095 1.4707228 1.7924596 4.2143793 4.464716 1.4823638 -0.72068584 2.2164555 -1.5516129 0.94642186 -2.347461 3.0183241 4.43635 -0.22503792 -0.95811546 -1.4943368 2.0850296 -1.6266723 -2.1624863 1.465615 3.642643 -0.8155454 1.1893276 2.313791 -0.39444062 3.2077625 -0.15260932 0.38461453 -1.3323333 -0.4561087 1.3234553 -0.84722215 -2.3830233 3.3627596 -3.0364866 0.89518845 1.1728003 3.6690383 0.886648 0.4469811 1.1134346 4.5035086 -2.1486554 -2.1229827 1.1071568 -4.795261 -3.9569256 5.0145674 3.7766843 3.7931209 -2.64907 -3.8186634 -0.29744893 3.5666413 2.5239737 -3.9787273 -0.5594378 -2.0389519 5.511365 -3.9655175 0.6383779 -1.2189617 -1.8937008 3.2076128 -3.2815723 1.611902 -0.9985219 -1.684828 -2.5114625 -0.6522534 1.2760203 -5.8734636 -6.4162517 -1.82425 4.457694 1.4365283 -4.477316 -2.8663838 -3.2616258 3.4491367 -1.9892308 -0.86750996 0.77528006 -0.45767125 3.5683095 -4.279789 0.9354069 1.0251181 3.0230353 4.3469257 1.0839059 0.10207661 -2.4253814 -2.661426 4.441677 -4.8082066 7.193855 2.442698 -2.8407905 3.7219064 3.9641979 1.3009918 -6.6790967 2.7923305 9.287991 1.7060754 3.3852801 2.7428272 4.7388377 6.589123 -2.2247736 -0.8554699 -0.780244 4.5773797 2.1535306 -2.664683 -4.111247 3.6924481 -1.7389523 1.359302 0.40164942 -1.2677333 -4.3933325 1.0358143 1.3654344 -2.029377 5.409932 1.2135184 1.555333 -2.9439697 -6.3036532 1.2487122 -3.7832475 -1.3074867 -3.261722 -4.301427 7.320245 2.8133988 -2.8533075 -2.7445097 -2.104849 1.0864697 3.1590059 -0.24307434 -1.3875608 -1.4291363 1.7768425 4.4742646 -1.1756253 3.1303904 1.952773 -0.09605603 -5.3152194 -0.26533794 1.4554762 -1.4431319 -1.7959528 0.40009657 0.88106376 0.71786183 3.5374508 3.2393236 3.7278845 -1.7281129 -2.3436062 1.9999969 4.7370024 0.6159997 0.3801846 1.184851 -0.22944847 -2.811109 2.1403477 4.748216 1.4216853 3.3658812 1.8103988 -0.7147065 1.3812608 2.88365 1.5611112 1.6053934 0.25663304 -0.80369794 4.3520603 1.5546879 -1.1795522 -3.4561062 -0.4313394 0.121053115 1.5267171 -1.5496378 -2.451862 1.4251384 -2.0320203 -2.6824062 0.22836159 1.0522795 -1.649138 0.06041439 0.3465702 0.548037 2.3680768 -0.7760164 -0.41640103 1.7642784 0.07543972 0.4248022 -0.3825361 -2.9211807 -1.6860554 -3.99564 -4.5336084 0.6944774 -1.9736315 -2.4202774 1.4989864 2.3665528 -0.9822378 -2.8919613 3.9009378 1.6311924 -0.90204763 1.2366662 -1.3807218 1.6000726 5.1209135 -4.148089 1.3707346 -0.38106585 -3.203012 -2.539097 -3.2808928 -0.0030422509 -5.715319 -1.553621 2.2354305 -0.5095162 2.7500334 0.18991089 0.03289245 0.3315894 0.417131 5.289766 2.7023833 -0.8989074 -0.8732084 -1.7674836 -2.5521157 -3.0544977 -7.634768 -2.323878 -0.71255976 0.5446077 0.30303922 -5.916306 -3.1724799 -0.1488065 6.361923 2.156873 1.8069899 -3.252304 6.3972616 -0.42436472 -1.9282539 -6.6298504 2.1549366 -2.7129776 2.614573 4.684195	Trinexapac is a monocarboxylic acid that is 3,5-dioxocyclohexanecarboxylic acid substituted by a cyclopropyl(hydroxy)methylidene group at position 4. It is a metabolite of the plant growth regulator trinexapac-ethyl. It has a role as a marine xenobiotic metabolite, an agrochemical, a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a monocarboxylic acid, a beta-hydroxy ketone, an enol and a member of cyclopropanes.
6994150	0.06651421 3.3230858 -2.1557243 -1.2881489 0.18378478 -3.2942276 -4.028229 1.9887333 -2.9661844 3.794541 4.007899 -3.9607036 2.027229 1.403467 1.5500865 -1.8347867 1.617288 0.48780492 -5.5545382 2.9070675 -2.0642467 -0.3202433 -1.4056846 -4.054869 0.5788442 -0.53565234 -0.5351407 3.00393 -2.7683783 -5.250681 -2.0556266 -0.92922735 0.6597094 2.728406 -0.07255569 1.634028 0.76817834 2.4332213 1.1077302 1.2302123 -2.196548 1.8541071 0.19687228 -0.7513049 -1.5784614 -1.3952506 4.113339 -2.978138 -4.215653 0.27831185 6.0262337 0.11750795 1.9901469 2.8027055 0.8790945 -1.3076257 -2.646245 -3.1237183 -2.431861 0.71722317 1.4026433 -1.039263 -0.7370108 0.83210444 -0.94272244 2.4095929 -0.10088935 -0.45260814 -0.9044817 1.8528054 1.1765163 0.60745174 -2.7852216 0.6496359 -2.9607525 -1.0888374 -3.3667202 -0.5907899 3.6692128 4.509909 1.3466259 -3.6314232 -0.6651618 2.2083194 -2.4383686 -1.4075223 0.97344613 0.82804865 2.2347107 0.15220873 -0.5796668 -2.1570265 -2.0614402 1.7267362 -0.06904459 0.1985264 2.2752612 -2.5946784 -3.0818162 0.11220856 -1.1752186 -0.5791512 -2.883491 -0.68718076 1.5515833 0.3071848 1.2722256 -3.8913898 -0.06392057 2.886658 -2.7676857 -0.63397044 -2.9234662 -1.6065015 3.0556176 -0.56027216 2.966616 0.13934156 -0.19505246 2.6352577 1.7099854 -3.3418756 -1.8267031 -2.2049203 4.6676264 -1.8956639 3.4034612 3.6731906 1.8304172 2.8281345 3.2796946 -0.43090388 -3.2723408 1.6554712 1.067193 -0.57307565 -0.99128073 -3.6882944 1.0613339 1.8529595 -0.9883542 -0.19900686 1.9179425 0.8372423 5.3867717 -1.748903 -1.2979347 1.9847752 -3.2813854 0.731761 3.7214613 -2.9834905 -3.7016087 -0.52393436 0.70165503 -0.5484044 0.9337319 0.32010892 0.59625447 -1.6972175 -0.9845159 -0.9181393 -2.1098301 0.2242592 3.7794175 -2.9854448 5.4431825 2.1669621 -2.9000285 -2.263774 0.09978649 -1.0153061 3.289858 -0.27091122 2.0730553 -1.4673698 3.8700697 0.19139259 -2.7167532 -1.0224843 4.345627 0.95544106 -1.7014381 -1.1704681 1.1727164 0.54096496 -4.9425216 1.1639118 -0.06353074 0.18044326 6.605836 -0.49068856 -0.7675985 -0.5377933 -4.7464385 -0.6690688 2.3585873 0.7913495 0.7098427 -2.010209 -1.4090997 -6.2077312 0.95245916 2.355482 1.5690831 0.14112425 1.6164792 -1.2124572 5.073694 2.2241151 -2.8793685 5.2426944 2.6075177 0.94951946 3.7341528 1.8454025 -2.579014 2.4606414 0.8586515 -1.9313508 1.1969166 -4.984761 -3.4646091 -1.6619174 -4.623473 1.4137316 4.2247696 -2.242834 0.48734587 -1.2937462 1.0340374 5.7298856 -0.64523536 -1.2308912 -1.482893 1.306089 -1.8379023 -0.8972787 0.6656891 -0.72785425 2.7494214 -3.9092069 -0.75395644 -0.28714252 -1.9856663 -2.7090983 4.0406084 0.27820116 -2.0286524 3.0285 1.0981277 3.325281 3.1218395 0.28733718 -2.4989917 1.470031 2.1599002 -2.7764468 0.5705375 -3.6111934 0.5500878 -1.4513897 -3.246309 -0.070036426 -3.6699955 -0.835071 -1.2345533 2.2761362 1.1536858 1.460982 0.34900713 -0.35395104 2.1823616 6.6980305 5.1187453 -4.057855 3.2570832 4.238878 0.57044995 0.056087606 -3.5902078 -5.761568 -3.4555922 2.0222235 2.9120896 -1.317496 3.238045 -0.9006927 0.9175715 0.12665507 2.3119774 1.148962 3.752713 -1.3706497 1.672822 -2.0651894 0.79303414 1.6950668 2.5630167 2.2204392	4-isothiocyanatobenzoate is the benzoate anion formed by proton loss from the carboxy group of 4-isothiocyanatobenzoic acid It is a conjugate base of a 4-isothiocyanatobenzoic acid.
122391257	0.24346983 4.712084 -1.370386 -6.500003 0.7599227 -9.992867 -2.2599392 2.887872 -6.260743 3.9347224 7.140188 -7.749734 1.9824351 -1.0128678 0.2920364 -5.0821056 1.3709333 -0.3527164 -9.221456 5.333904 -7.5369644 -9.441376 -1.1919075 -7.814793 -2.006356 3.6419113 3.1768494 3.5595312 -4.6238403 -8.586397 -1.3535407 -3.5616753 1.8113626 9.125314 3.4089398 5.635057 -1.4501652 4.615245 -2.7834263 8.38526 -5.360279 1.3555033 3.2515945 -2.561992 -7.3647456 -0.1656421 4.121006 0.44770196 -3.1267095 4.707463 7.114427 2.8768759 2.8876686 3.7920303 1.3203206 2.2361078 2.1119044 -0.7087155 -2.2512639 -2.3010254 0.14922199 -3.451692 4.422907 5.3694677 -5.118281 2.1126971 3.66564 3.4654636 -3.1163177 0.4957592 -0.9026254 7.2323976 -8.563326 -2.5925403 -3.5788913 -4.963211 -6.00304 1.6798512 3.954591 8.50606 -3.6521945 -6.8988914 -2.9157946 6.1658244 3.5466585 -2.7167726 1.4136206 3.0678482 8.304198 -0.170041 -2.343515 -2.8493412 -3.7388546 7.0488853 -1.2982043 4.5653186 1.8077363 0.918851 -7.0587616 1.0674827 4.2271657 -4.966123 -5.0043 -3.1337206 4.570763 -0.95755213 -3.3577168 -4.526078 -1.6911114 6.667823 -6.325237 -4.3609805 -6.846822 -1.6693416 7.086663 -4.26661 6.393169 1.7279687 0.732012 7.642847 4.264785 -2.7860553 -6.855224 -2.2634842 8.776837 -10.794327 10.051202 7.395708 1.4803612 5.316236 8.897538 0.12915665 -9.053918 6.7720613 9.569824 0.32721055 -2.0240245 -2.4765458 10.787373 3.0758657 -3.3787045 -1.861403 1.6879098 6.182231 13.803593 -10.924896 -3.8566167 7.4583616 -7.545343 0.9240179 4.849829 -2.7263482 -7.397375 2.7676532 -1.6491457 -1.1027744 8.942394 3.641944 5.64942 -9.486569 -6.190102 -0.90028834 -6.2502203 -4.642263 3.1512895 -5.532119 15.641049 6.6138015 -6.393857 -3.952492 -2.7412534 5.6614075 5.2604237 1.9369469 0.013975039 -5.700765 10.331765 8.396852 -9.427593 -7.9938116 6.8598614 -1.1310397 -7.2977495 0.11407489 6.321505 0.26390493 -6.1252112 2.230445 2.8647025 3.2413452 12.152962 5.190405 1.7835865 -3.8104365 -4.4163995 -0.59843934 7.3420153 2.5216117 -0.27884364 -2.636051 -2.8301156 -8.082587 4.8355527 7.834266 -1.3493141 -1.8808159 4.860089 2.1339867 5.992481 4.938347 2.3973062 2.874167 1.6207964 -0.8004179 6.2794867 4.7248015 -7.5689383 1.0175875 1.3833102 -1.1038486 3.7383552 -2.9477613 -6.851541 -0.87544554 -12.112425 -1.3119048 0.2698703 1.6017511 -5.4817667 3.0896595 1.1461446 8.088388 -5.069853 -4.612123 0.68936735 2.3418458 2.2108343 -0.7101765 0.22965245 -2.2081127 4.396463 -0.89531004 -1.5785578 0.13651417 0.58060014 -4.454828 2.1123724 0.27038062 -5.1077785 3.005366 7.478321 6.5984683 -3.2769253 2.2531228 -4.765797 3.4909866 7.8528986 -5.061063 2.1767716 -4.357286 -1.3857597 -5.9840493 -6.5086775 0.35356125 -1.9830227 -2.5212498 2.9358068 5.0196075 8.9358225 -1.0985472 -0.10400629 -0.6305435 2.3023777 9.129188 8.870381 -4.097136 1.5362936 3.0547304 -2.642955 -1.8085943 -7.236195 -4.7596745 -3.3484938 5.3884 7.836482 -2.7406588 1.1345676 3.704726 7.051656 -0.46950084 12.823248 -3.3051589 8.87227 -2.0494697 -2.8489385 -12.327051 1.4623706 1.0881222 6.543883 4.4397144	Amoxicilloyl-butylamine(1-) is a thiazolidinemonocarboxylate formed by proton loss from the carboxy group of amoxicilloyl-butylamine. It is a conjugate base of an amoxicilloyl-butylamine.
5282360	4.0803375 4.3537107 -1.7061354 -2.1369512 -1.2906582 -5.173281 -4.592307 -0.32701564 1.0256691 4.592349 6.740977 -5.5948076 -0.89693904 10.700603 3.592026 2.0092864 9.1492405 -0.600438 -8.283647 5.7507243 -4.7270722 -5.997999 -4.189963 -3.0928082 -3.7782068 1.4393345 0.56022 12.44503 -0.13872677 -2.5772955 1.3242854 1.4077321 1.6424513 4.805784 7.005733 -0.37338376 0.09001592 3.164964 -2.0378942 -1.2086016 -5.235153 1.8581977 6.724171 -2.5138488 1.2240775 -2.9929893 5.162005 -3.0605547 -0.7380193 6.002899 4.4159985 -2.278081 3.5164814 0.045486897 0.31904876 5.6404057 -3.062366 3.097952 -2.4448798 0.3867408 1.5899299 -4.50478 -2.9570315 5.927043 -2.0831795 -2.4350152 1.0282303 3.7249312 0.5775887 -0.5771381 -2.1240387 1.3238289 -1.3765086 -0.13008247 2.808306 -6.089039 -4.3169394 9.253359 5.7884293 4.3880157 -1.280832 -3.4165373 -1.4708529 4.106376 1.79919 -5.898298 2.8602917 -4.3244185 10.426704 -4.0898952 3.3644865 -4.713383 -2.989077 1.6737071 -0.84352237 3.5843556 -0.94397527 0.81408083 -4.516469 -1.2647219 1.8109934 -9.079057 -9.025152 -0.2679143 7.3912287 3.0220196 -5.7098775 -5.556665 -3.3040257 3.5433457 -6.1801467 0.7232562 4.6257763 -0.42610723 7.634183 -6.7596426 0.5489183 -1.001346 4.045814 6.987598 2.4084847 2.3178642 -4.4376044 -2.8367436 7.9754314 -8.1127615 6.9995837 4.051598 -4.9507003 5.694118 1.8976201 2.0091574 -9.2684145 1.2289785 8.56316 4.453133 3.2589545 0.48427725 5.3682985 6.463655 -5.1999817 -0.27363697 0.7460484 4.475106 2.5963552 -3.413108 -4.1903563 3.555484 -5.4204273 1.6692747 0.9801037 -1.717489 -7.974801 2.48897 1.5084301 -0.13179728 5.9411144 2.4113805 2.7361245 -5.0194993 -5.656441 1.0981017 -4.851244 -3.041409 -5.2077904 -3.0921884 9.778311 2.2713873 -2.5340369 -3.948429 -2.235896 1.9152915 3.7377727 -0.47115788 -1.9370654 -1.7513094 -0.16005285 4.7938743 -2.7337186 4.3259315 0.6878875 2.4181383 -7.7630467 -1.3300112 4.9013534 -2.0033886 -1.632592 -0.85008776 0.6728935 2.9216592 6.2604885 3.2472582 3.5610044 -3.7034535 -1.8533113 1.8262919 4.8419714 -1.6284405 0.9520564 2.078105 4.6958804 -2.7021747 4.4136214 4.6561284 4.005912 3.25576 0.9627822 -0.285483 2.2050962 4.8211384 -0.7983477 1.7345628 -3.2373154 -3.7800317 2.67765 2.5772116 0.123365104 -1.9317127 -1.1716439 -1.0363626 4.8170834 -7.119675 -3.5947008 -0.083305515 -0.08070633 -4.909798 0.106054895 -1.4566967 0.17724688 1.3671511 0.81475055 0.93686765 4.3528256 0.26396585 -1.1547097 2.5463057 0.51799667 1.589495 -0.39073113 -5.4469995 -3.9497123 -4.7272406 -4.669522 1.6925942 -2.9768283 -1.2541837 1.0144413 3.5316465 -1.2042868 -2.1296957 1.3738832 3.6130054 -0.137575 3.2835028 -1.1753935 4.73925 4.1567206 -5.761128 0.6732836 -0.1326136 -4.8988523 -0.24624358 -4.294758 0.4094518 -7.0921564 -3.4997375 0.48273653 -0.9806591 3.9139605 2.3489802 0.22332689 -1.8657501 -2.7856047 7.9253063 8.137273 -2.6187034 0.39129496 0.39800456 -1.2712543 -4.678986 -9.073047 -6.125331 -1.4611685 2.5456219 1.3970217 -7.5742598 -6.0075583 -2.3495622 8.450459 3.241355 0.21980155 -1.2941667 9.831532 0.11041752 -0.92160493 -7.6633887 2.7515635 -3.8028212 2.032712 4.7527566	4-hydroxy-17beta-estradiol is a 4-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 4. It has a role as a metabolite. It derives from a 17beta-estradiol.
129011104	5.1980166 7.444884 0.7702688 -2.894079 -4.6833677 -5.6027846 -8.9292965 -3.0625923 -1.9628941 4.9099083 9.742841 -6.1455026 2.9085324 9.805336 4.564347 0.34592736 8.18415 1.7114317 -6.154153 6.9231873 -2.2860496 -3.5986793 -5.0606203 -3.4668639 -3.9774878 -0.9496554 -2.403007 8.736634 -3.0982254 -5.1883097 1.2910367 -2.8065238 -0.082883775 7.000132 4.5122447 -0.26006135 -1.2973071 6.980463 0.6799009 -2.8079705 -3.4776723 3.0580523 7.637111 -6.541828 2.5451214 -5.708926 2.8827207 -3.5552745 -2.5139017 1.3039324 9.097954 -6.5191345 3.8042068 2.775247 -0.7928122 5.289398 -3.1528177 0.45122093 -4.7077794 -0.71940714 3.588646 -3.9764428 -6.813548 12.806955 -0.5876653 -3.06776 -0.5076994 0.87036455 -0.034067005 1.9767474 -4.2888412 -0.10033647 -4.3465214 -0.60645497 3.1489482 -2.546217 -3.1476717 11.690929 6.224558 9.180293 1.6006166 -3.4224396 -0.010457605 8.393298 1.3148123 -6.767627 0.21408567 -5.186545 11.955746 -3.4108255 2.9504669 -1.8401728 -2.137474 0.5445284 -0.06706242 7.4881854 -0.23113137 0.5390985 -4.942516 -1.3177085 -0.40109813 -8.2234335 -7.297185 -0.6745014 4.479009 4.209609 1.3468143 -11.453566 -3.4365273 8.1905985 -3.17471 -0.694379 -2.4758558 -0.9174749 10.261593 -1.0861679 0.9040395 -1.1001146 4.331863 3.996248 1.8778275 0.37655073 -6.257199 0.60575205 10.881783 -11.734827 8.959861 3.5958107 1.8411989 6.573003 2.7977443 -0.333027 -10.379392 2.6056664 9.783965 5.0791683 1.8810025 1.5251441 5.9537344 6.502974 -3.9886801 0.95305765 -0.06997773 0.14629242 5.2781334 -6.029003 -5.9521065 3.8010185 -1.828917 3.4098501 0.8413818 -0.51546043 -11.298702 1.0574763 -0.16482142 1.2807647 3.231817 3.7068765 4.539684 -4.892933 -3.0102594 0.07703745 -5.4733667 -1.9001844 0.86236274 -3.1120377 11.837434 5.6298122 -8.174161 -1.4469041 0.81676924 4.2755322 3.207686 -0.7643803 1.4377764 -0.70307744 2.3124986 4.344177 -4.5048227 3.0524893 -0.53099465 2.5974796 -7.882183 -3.4909844 5.890334 -3.018541 -10.415144 6.950229 -0.27000007 2.379015 8.506142 2.7498875 0.6969946 -4.4352636 -0.59934974 -1.3367987 9.102994 -2.251786 2.9409978 1.9629441 4.477326 -3.6410527 3.4350848 5.579778 3.68754 3.3921695 3.0527112 -0.9766429 4.259191 7.919822 -2.825965 4.1513996 1.7223811 -3.7978895 7.0438128 0.38756856 -2.1974645 0.43911213 1.3948863 1.6198392 8.742431 -10.835125 -2.7651646 -2.4806504 -7.234857 -5.1196284 3.8805254 -2.9309437 3.3530657 0.33983853 4.7163534 7.229379 3.8834324 -5.4069657 2.4716487 3.3532774 -0.90282726 1.8006294 -2.6736603 -4.680271 1.3665282 -5.0057836 -4.807664 1.8032852 -7.463322 -5.8823814 1.5967369 2.6750503 -5.4006834 -2.4053895 2.5714195 3.7200499 4.7601504 -0.82444215 1.0212976 3.236994 1.6648692 -4.5055184 2.0042655 -5.304805 -4.9191685 -1.659976 -7.966364 1.5030484 -6.0465784 -3.3124948 -1.9182241 -2.042436 4.2121935 1.411766 2.0636504 -3.7218978 -2.126259 11.081194 8.849668 -6.2363486 1.718211 6.5403285 -1.9080527 -5.0394807 -10.46575 -6.9244223 -8.650654 6.0650225 5.117287 -3.8588262 -0.50172985 0.4523282 4.8767653 -0.5377455 4.1106334 1.1194696 13.921927 -1.8128431 1.1924835 -7.4098034 2.5504258 -4.1609936 1.651673 7.3589234	(3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine.
73178	-1.9680992 10.099538 -2.7901027 -8.730422 -1.0973612 -25.149118 -5.7326665 7.437062 7.3318644 4.5423946 16.228067 -14.709699 2.298668 18.631378 17.907642 2.5979333 17.121908 0.8211233 -32.995434 12.798366 -7.348238 -20.503208 1.1724366 -13.491979 0.8566319 -3.485804 2.2824156 22.194818 -6.5988445 -7.842722 -1.1287289 -6.3355837 8.836018 13.885577 6.970262 6.235602 0.40760383 10.213119 4.425593 -1.8651689 -9.113911 6.984401 -3.6611238 -16.740368 3.5318065 -5.1328964 13.649928 -3.2657452 4.055576 26.363903 16.01039 -1.3560596 9.053109 9.387604 5.6376743 5.3357882 -20.03175 -3.0882812 -5.9573884 -2.0513735 -3.1803472 -11.627565 -2.778496 6.606488 -5.1688876 -3.5833406 7.368162 4.000598 -0.271558 10.609421 9.034162 -1.2205172 -6.5250797 6.6465797 -7.3747177 -13.442887 -24.817635 21.963158 15.697325 18.109617 -2.4424987 -13.655156 -4.4251347 0.6528278 2.9532568 -6.4585776 -1.7243006 -2.421788 23.487778 -6.7712407 -3.2629523 -10.644424 -1.972901 6.259399 4.359974 1.0906454 10.536953 0.065593734 -12.359306 -4.1915913 6.0042677 -15.928584 -22.381859 -5.771956 11.911416 1.6547505 -4.570141 -12.611579 3.4872465 -3.4620907 -8.777035 -2.4035175 -2.6879065 2.59849 19.5578 -9.262429 0.8988876 -1.6807848 7.3661256 15.980494 10.552207 -1.1160702 -15.436302 -9.582329 17.48019 -18.50727 17.722675 12.499525 -12.2616205 8.349828 3.8096583 3.7619925 -22.77062 5.249122 26.958324 16.227945 -5.2801833 -9.611507 15.833385 21.070005 -10.691274 -5.035176 -5.118972 7.79179 26.21036 -19.72217 -7.197224 7.1885676 -17.840416 4.563685 20.108156 -1.9561111 -31.736607 7.4119153 -6.2563176 12.383593 22.121977 8.111268 6.927614 -14.450236 -15.51539 1.4773753 -3.3799813 -6.8722305 15.75212 -10.996838 36.379337 13.396617 -13.858187 -11.1831665 2.704829 9.665929 15.043073 -1.849972 0.8715118 -0.42759377 12.577207 10.466336 -9.224477 5.88789 5.483904 -6.700177 -26.018322 -6.380196 8.303573 -7.7835894 -11.87926 4.6085052 -0.656898 7.1432714 13.376627 3.3937335 4.85869 4.6019897 -15.149922 1.6178846 13.777454 -4.410305 -2.8026924 -3.3097348 -1.7849354 -18.247463 9.174865 13.833166 -2.3829386 -2.7791257 2.0463414 -0.083519414 10.727295 10.536708 -2.3895957 9.215111 -3.467927 -7.3427343 4.453576 2.7941551 -5.776579 6.096649 6.5142817 -8.295003 5.4952106 -9.737455 -12.081459 4.6332836 -14.503669 -6.535903 5.360426 -0.33781272 5.7051005 -8.311292 13.184535 17.457706 2.4927056 -3.2166634 -9.6134815 5.414649 1.4035604 1.141 -5.767045 -9.491894 0.71207064 -7.72087 -8.716643 1.1534593 6.6479487 -4.9764895 4.2720304 -2.4617116 -3.049623 4.6052165 7.084243 15.250833 1.0053794 2.9887831 -6.6808605 2.495212 0.2785805 -18.29912 2.6658251 -5.4215345 -1.4678776 -13.757424 -8.440367 1.8707323 -13.053655 -1.3887472 1.6612692 5.7706075 6.8144646 6.30843 8.316287 -5.7836747 1.9276031 24.522024 19.990358 -2.526372 6.1754904 5.2504272 6.045084 1.9356153 -18.246292 -13.17904 -8.734497 9.605193 16.295343 -16.178259 6.57125 -5.658173 14.786226 2.5626175 5.477247 0.0627404 18.989967 -1.8513619 4.60603 -15.496971 7.632636 -10.945205 10.728626 9.221099	1,2,3,6-tetrakis-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having four galloyl groups in the 1-, 2-, 3- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose.
11741856	1.6411932 3.9850044 1.4692612 -6.8923635 -0.08044861 -6.3921237 -5.2233415 3.6155436 -5.8029637 5.1287327 10.508413 -8.973931 4.151993 4.8889337 4.0877895 -2.9753964 4.11575 4.8400927 -13.341813 1.755865 -2.721203 -5.6810412 0.95514375 -12.273573 -2.298929 4.2537074 1.0223378 12.715447 -5.5961 -5.1063604 0.6866017 -5.036807 -0.19437584 5.7204113 8.46255 6.8173265 -2.1609287 10.771608 -0.43443573 3.2952974 -0.52452374 -6.176485 -0.7934094 -5.666265 -5.8563623 0.47981396 2.5108526 0.40348276 0.7087396 8.105175 8.569491 3.2129939 6.667488 6.759089 2.2432466 -4.6530247 -3.5220358 -2.0312946 -0.7186642 -4.2212677 -2.8010292 -9.079592 -0.9403636 11.385328 4.0545697 0.1560889 0.8581147 -1.6909453 2.9266417 -2.5041432 3.8172147 -1.6241711 -4.884019 3.607915 -2.6470616 -0.32832435 -5.466893 10.616767 6.9614716 4.339536 -4.483992 -1.5144615 0.9196704 7.0768065 2.1989543 -0.9853392 0.75942326 -0.7149631 14.334684 -7.1846075 1.0763037 2.310339 6.1544404 -1.9759293 0.10244514 -0.7497189 2.3165026 1.184674 1.3130991 4.2614985 5.170425 -1.2456015 -8.075602 -1.7046213 -5.4101934 6.0175924 0.27679414 -2.2321925 5.347165 6.053624 -5.240717 1.804291 -9.789244 -2.862662 2.9492247 -1.7802372 -2.0923793 4.290831 6.1921268 11.561522 12.024009 1.997081 -1.8066788 -1.0394154 8.824895 -18.074312 8.505878 12.572172 -3.2245169 8.72264 10.682851 -5.9321017 -8.42417 2.6721435 11.38215 0.00070005655 2.4974566 0.558782 13.31646 5.7903924 -7.2559576 -0.019400261 -0.8155704 5.243733 11.947348 -17.624369 -4.432644 7.7195673 -10.470918 0.8024072 3.4228911 -2.0276518 -13.968582 3.4644432 -4.46026 3.9782095 5.137511 7.996047 12.326046 -5.346266 -11.059248 3.9590905 -3.2103443 -8.077624 10.38998 -0.20168753 7.1278415 11.651147 -5.03748 4.0142694 2.7373695 8.94892 2.0719876 2.346928 -0.73715544 -0.5254915 12.295625 4.680581 -10.333406 -6.6008816 3.0531466 1.3764706 -7.99609 -1.248878 7.704719 1.6864772 -5.7569304 1.3703628 3.1617882 7.7827606 3.6355975 10.337013 -0.39979613 -0.7354772 -1.1771475 2.43949 4.704606 3.5242136 3.9618018 1.1766839 -2.3862767 -3.3014033 3.7803411 2.165499 0.39265645 -6.6227307 0.039205372 -2.2717357 3.441634 0.359306 -4.929833 3.5046837 5.2942705 -9.05752 3.4549873 -1.9216698 -3.264263 -1.6761873 6.5061054 -4.4935036 -2.4320288 4.318297 -7.921984 3.32812 -17.216413 2.7657604 -2.200391 -1.9281094 -3.8493736 2.9112887 4.4993443 5.553598 -1.6310894 -5.498793 -0.14611983 1.3747635 7.895419 -1.0240105 -4.741424 -3.10415 -1.1785363 -3.0186124 1.0295815 -2.13975 2.0450099 3.1168132 2.1651216 -0.583099 -4.0730996 9.438819 5.675479 2.8968775 0.077375874 2.1985116 0.2910083 -4.6713977 6.888885 -7.070016 -5.859625 -6.693453 2.7335048 -6.817155 -4.800531 -1.8863096 -0.8907272 1.4830691 2.372778 -3.7154694 7.299146 0.042164885 -2.9361978 -4.7894697 0.3118973 8.269117 2.7439885 7.763171 -0.42861205 1.0432276 7.609867 -4.617539 -9.686903 -1.1323538 -6.2384124 1.6735768 9.4639 2.4156494 4.272157 -2.9789388 8.826644 6.991039 6.5788293 2.910782 7.097014 -1.5729895 4.1753893 -5.781675 4.6377225 -0.91059613 2.6989522 4.5888076	Ardisiphenol C is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is an acetate ester and a member of resorcinols. It derives from a 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol.
5283451	3.7012358 10.216985 2.8812344 -7.4431343 -1.5408876 -5.2388654 -7.8912706 0.49637604 -13.403324 10.37901 16.914906 -6.67569 5.9679003 1.503038 3.2968357 -4.659358 7.106038 6.6718016 -13.703672 4.1099176 -0.9391587 -2.1207483 0.36899772 -10.670136 -6.3782883 6.905831 3.9232814 13.048805 -5.5542026 -7.963936 -0.0003189668 -7.609775 -5.6067114 5.015197 16.803755 9.229596 0.50269794 11.297341 0.027619556 7.217786 2.4681003 -12.027695 -2.7156577 -1.4795796 -9.86808 4.316449 0.47387698 2.2982364 -4.2208834 5.9847326 9.978171 7.516338 9.221312 6.72135 2.9844627 -6.633423 -1.5428853 2.1889884 0.6864711 -5.8716764 0.6732719 -9.837282 -0.158176 13.208336 3.2597313 0.85852194 3.3434706 -0.20188148 4.9189363 -12.970338 5.3421717 -2.5569448 -4.628705 1.3829147 -0.96298957 4.160628 -3.525719 10.271854 5.563312 2.5480962 -4.484056 0.75368935 2.6382625 13.303463 3.6693373 -0.38605776 -2.9473815 -1.238956 12.732374 -10.758748 2.4610558 3.4675906 10.186084 -2.7075372 -3.0678093 -1.5707134 -1.1528836 1.5730917 1.0623555 4.8606114 4.593847 1.8470641 -6.566262 -0.5605221 -8.606868 6.7828155 -0.88362485 1.5611744 5.7105494 9.306486 -7.026709 0.3561632 -13.62257 -6.716691 -0.77324146 2.8689983 -10.691824 10.178598 6.2866974 11.099039 16.906477 -0.33913618 5.3132257 1.5006574 12.316213 -22.428465 11.866237 15.864349 -7.061548 14.676764 11.819904 -9.554723 -5.586875 3.7894342 10.012823 -5.3176174 3.8213837 -1.0599784 14.154524 6.58308 -2.7210574 -0.20381072 4.995491 5.9752417 9.90576 -17.697834 -4.4811907 12.278436 -9.928548 -1.1919553 -0.6698415 -3.140173 -11.128466 3.299924 -3.4903314 1.4361403 0.21060866 9.832892 17.306143 -5.2666106 -13.197631 6.5568743 -1.9025786 -5.7198615 12.880591 1.2903187 2.202155 12.466343 -4.813282 6.2332287 -0.8883417 7.753075 -0.3328781 4.8319383 0.45483467 2.919468 13.626202 3.8359265 -8.531829 -5.4135075 0.56618327 3.3506017 -5.031613 0.4909749 9.154226 2.3265686 -4.029858 -2.2740028 4.438876 7.378334 2.3377604 12.242523 1.4683822 -1.2043315 3.459554 7.7934217 8.385497 4.7482753 7.1370077 3.509088 0.9658803 1.6319808 3.2651858 0.5896098 4.043772 -6.187843 0.90549994 -6.4133143 3.4230576 -3.053003 -4.4086323 4.1574283 9.582678 -11.400122 5.2532625 -4.0959177 1.8957945 -9.079837 5.925249 -5.3022127 -4.3945036 13.237498 -7.885711 4.414827 -18.372833 6.703321 -10.119546 -1.6585848 -5.0353513 5.052744 6.310007 1.46375 -1.5251288 -7.4711747 3.7828972 1.0305872 11.754323 -3.5147543 -9.694251 -7.554434 -2.3838208 -1.162462 2.2729998 -2.9320822 -0.44167674 5.959669 -2.7450051 0.30984655 -4.9994802 16.123268 12.427391 2.7410188 -0.7755487 1.9123005 5.416279 -7.9411874 12.821112 -2.449598 -11.359681 -7.900399 6.004999 -6.558018 -6.2386494 -4.745387 2.837284 2.2482488 10.363828 -3.1072156 11.659172 -3.1940103 -6.507664 -1.6335031 0.14103574 2.976844 -1.778958 14.688201 -0.6388757 3.0134947 9.765787 -5.604623 -8.806855 9.083004 -4.1267247 3.5509627 9.712064 9.885147 1.6835462 -5.999072 8.630362 8.925719 5.437511 1.3123927 5.8932934 -0.5802328 5.668603 -1.5187393 3.1818724 2.1421719 0.8392287 1.649079	N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoylethanolamine is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and a N-acylethanolamine 22:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
8373	-0.27772576 3.1942127 -1.9729791 -1.8913825 -0.44219524 -2.7760782 -2.8630483 2.3794656 -0.87972265 0.8728027 1.8165352 -2.786465 0.29588622 3.3039918 1.5434339 -1.3153176 1.7401983 -0.26730245 -4.1676574 2.4333866 -1.4416312 -1.5145445 0.13355617 -3.0352495 0.6907652 -0.98904425 -0.24886918 2.4876983 -0.98094994 -3.262869 -0.5215199 -0.57664067 1.3787268 2.381507 0.11338489 3.569957 1.5863031 1.579491 -0.2591024 1.1141523 -1.4964234 2.61201 1.9979432 -2.6174853 -1.9950906 -0.35455936 2.949516 -0.8319236 -0.7096795 1.755234 3.3900163 -0.38505617 0.47518677 2.026397 -0.8778463 -1.0989844 -1.1189941 -3.0422335 -1.63239 0.15480912 -0.013882391 -0.37963519 -0.15332635 0.6791674 -2.147636 1.9053658 -0.5411395 1.386909 -0.6079337 1.1149404 0.71203965 1.8822771 -1.6525921 -0.75878346 -0.91240954 -0.7611499 -2.5498269 1.6654766 3.031147 3.307657 0.8909198 -1.8023351 1.2485577 0.81584644 -1.1432884 -1.1236159 -0.1440429 -0.8107289 2.266137 -0.97371274 -0.8902751 -2.0464072 0.25199062 1.4751245 0.27804473 0.8634918 0.6003803 -0.20458212 -3.4924638 -0.26927656 -1.8404973 -2.50552 -2.5222514 -1.0119883 1.8758755 0.12750174 -0.44599396 -2.6487129 0.81582177 0.26622617 -0.44043148 -1.5416346 -2.0172737 -1.7216979 2.3531616 -1.5367723 2.5991783 1.4932929 0.116249114 2.5276878 0.44302088 -0.12845244 -2.12035 -1.4010884 2.9165807 -2.667101 2.4227238 1.7396096 0.22627854 0.32936403 2.7336807 1.2407712 -4.1318564 1.1510813 2.5174963 1.5267813 -0.63808495 -1.8787415 1.936875 3.4908035 -0.7039202 -0.5895473 -1.8507481 1.2638985 5.2061687 -4.1313777 -1.0627458 1.3213038 -2.415574 1.1683874 3.2003632 -2.7386944 -5.6532974 1.0228454 0.065734446 -0.18470357 2.0741942 0.073146895 0.49785322 -3.7100823 -1.1414435 -0.9177735 -2.1612892 -0.60645664 1.9946935 -1.9449533 4.6290855 2.3315299 -2.2747188 -1.1471562 0.0773289 -0.71079123 3.506915 -0.31850296 1.3538787 -1.4256023 3.2279139 1.7577715 -2.1199427 -0.3526615 4.078519 -0.53787756 -2.8834 -0.008980602 1.3979785 0.59685004 -3.7971537 1.0109788 -1.0449679 0.32295632 2.9336476 -0.67511886 -0.10254772 -1.4486991 -2.9370189 -1.4841766 1.0638843 -0.45364466 -0.36490726 -0.5607338 -1.1061587 -3.3231754 -0.06743084 2.2327344 -0.32150757 0.3489627 1.4940704 -1.8701527 3.4954238 2.283094 -0.7072905 3.3677309 0.5191342 0.93363196 3.0121179 -0.16624916 -2.0895452 1.0411938 1.0542624 -2.1954665 0.38742578 -1.9173928 -4.0843782 -0.5065312 -3.9671412 0.16480577 2.3743973 0.28746623 0.048483133 -1.7610676 1.5158476 5.240827 -0.29095244 -1.200082 -1.2510091 -0.16289294 -1.3811586 0.09204516 -0.071344316 -0.47863066 0.02495433 -1.9626732 -1.7024722 0.80005205 -1.0735246 -2.8850663 1.7861583 0.4879582 -2.8001907 1.1565902 1.2465374 2.7565684 1.4048057 -1.102015 -1.7200049 0.112343214 1.9617852 -1.7993157 0.893692 -3.1212323 -0.88907003 -0.97992647 -2.7622685 1.1367248 -3.402693 -0.91692865 -0.11679317 0.053640693 -0.40737742 1.4500232 1.224485 -0.12249681 1.3006835 3.956043 3.5971346 -2.680841 1.2344275 2.2847242 -0.49726105 -0.555796 -3.1500063 -2.5193539 -1.3244059 2.7431293 1.1075382 -1.6448666 1.9576801 -0.06780795 1.833122 -0.12645045 1.5824364 -0.09563271 2.7590096 -2.0065815 0.094864 -2.8106627 0.78946745 0.29571798 0.29630354 2.7037876	O-toluic acid is a methylbenzoic acid that is benzoic acid substituted by a methyl group at position 2. It has a role as a xenobiotic metabolite. It is a conjugate acid of an o-toluate.
12409	3.9982073 3.0969777 2.18445 -8.910745 4.3849835 -3.8195481 -3.2493324 7.854666 -8.391858 4.07601 6.9871874 -11.738833 1.7941241 -5.0761886 -3.0080676 -5.2630277 -3.8169672 8.005445 -10.243634 -2.929514 -6.8859634 -3.6477978 1.7628329 -18.000088 -1.9944341 11.231013 -0.35916862 9.941184 -7.82666 -5.735631 2.2005858 -6.154969 -1.0688802 6.900144 7.7089686 7.349715 -8.231134 19.409916 -3.439786 9.758553 -3.0924473 -13.907287 -0.52957976 -2.3186321 -12.453284 -0.9522259 -4.2557807 4.0020223 0.29529965 8.305304 8.533278 5.245627 7.2997856 7.4723277 5.3060465 -10.976964 2.6112783 -2.879803 1.7012587 -3.6717098 -3.3653264 -14.941062 0.74811345 17.271301 10.9165125 0.37033707 -3.1320353 -2.3534575 3.426892 -2.9889748 -1.6320982 -5.5091395 -4.8363404 8.770084 -1.9230411 0.8988899 1.1504755 7.5946956 1.0712105 0.30822432 -8.91647 -1.6319194 1.2304398 9.754251 2.5012527 0.09248909 5.0946374 2.9607472 15.8334875 -8.194941 4.4700494 10.411239 7.828548 -2.8874903 1.8367555 -2.0263035 1.4968241 -0.14248037 8.734855 11.971743 7.082933 7.274331 -5.840678 0.74238193 -12.441135 8.788649 3.9541078 3.1725361 5.1511364 12.44666 -5.803322 10.03651 -9.877987 -2.50702 1.6982938 -1.5385967 -1.2549398 5.035992 8.605757 12.697596 15.776833 6.058787 -9.925148 -0.79855454 4.5788317 -18.849977 7.596242 12.708455 3.3788218 7.56807 15.611574 -10.942972 -4.3988667 5.243459 7.7642837 -3.5632904 7.8471155 4.692055 16.05043 -2.0855007 -9.978024 2.4289646 0.28722286 5.5490785 13.822534 -18.888016 -7.65641 14.486621 -10.256672 2.1439002 4.2955847 -0.26891977 -7.3608203 4.2479568 -8.666251 5.184 6.965324 13.644487 18.651455 0.30727887 -11.329767 2.7060523 -8.3393135 -9.832385 10.822776 3.2858102 6.0886183 13.182349 -5.1418447 10.108576 5.7803755 11.901424 -3.0579278 1.3774064 -3.607494 -0.7855935 17.193708 5.69103 -17.67819 -18.13246 1.1867272 2.7139814 -5.1256175 1.4798992 9.950818 6.3729525 -2.4898283 0.49068296 7.5161967 12.715322 1.7721586 16.49071 -5.5718513 -0.12961893 -0.8719331 1.8094143 -0.40831125 9.669165 7.920736 2.7275448 -9.156195 -1.6310384 4.1016526 3.9793024 2.0349097 -11.764478 0.9767506 0.23934399 -1.016404 0.23857711 -6.968526 -1.7099596 8.459596 -13.108091 0.1601696 -1.9505126 -10.086523 -2.1820157 10.754405 -5.6638675 -5.260686 7.383901 -6.702663 5.5897493 -24.523233 3.2597516 -6.7526135 -1.2825618 -9.173781 10.623138 -1.0739999 2.1091046 -7.599704 -5.6303515 0.23519841 0.9761961 14.864195 1.2136568 -4.8409767 3.067285 -1.9670215 -5.4220243 5.5916514 -2.783706 3.842905 5.9871783 5.0975833 -4.0165997 -5.527472 10.212623 6.8869214 -2.5424693 -1.9467881 2.8742545 1.9711986 -4.108516 6.8768926 -10.123525 -10.341877 -6.4874783 1.6069446 -6.7192926 -1.2833534 -6.4790635 7.98085 -0.60808694 0.20143652 -11.080356 10.379263 -2.9332159 -7.5471535 -6.889844 1.3385265 3.0363107 -1.3650715 14.158016 -6.166247 -5.626256 11.206046 -6.6082983 -7.0984144 -2.8518343 -4.7232304 -3.900412 11.147143 6.242243 2.8370535 -0.50121105 7.828352 8.314213 10.601558 4.1155496 7.0255785 0.89830375 5.102498 -9.74616 8.748727 -1.007158 5.089383 7.2138853	Nonacosane is a straight-chain alkane comprising of 29 carbon atoms. It has a role as a plant metabolite and a volatile oil component.
7895	0.10571988 0.50523245 0.07007106 -1.1951844 -0.73005074 -0.5550787 -0.6544645 0.8280011 -1.2266935 1.4077206 1.6004891 -1.5894164 0.64297897 -0.63153595 -0.24936947 -1.5655125 0.83704567 -0.49560386 -2.24308 -0.39120927 -0.6885581 -1.7081511 -0.017805353 -1.8357055 -0.2190256 -0.073153004 0.54482937 2.0062692 -1.0634247 -2.2533038 -0.22228841 -1.4224344 -0.26998365 1.3681787 0.7880975 1.2459786 -0.3861517 1.8850404 0.5571485 1.7140946 0.03166458 -0.09897396 0.2994147 -1.2776049 -1.9105116 0.32017204 0.06376152 0.5857256 0.40916365 1.5720296 1.3951546 0.13515727 1.0484884 1.8500755 0.8527441 -0.20907947 0.64920247 -1.0910577 -0.09979227 -0.79812115 -0.08772221 -1.8222516 0.9515734 2.274578 -0.5401155 0.7361152 0.8323528 -0.8222804 0.9667982 0.59000653 0.6036949 0.605507 -2.3461297 0.17534487 -0.6227708 -0.3233153 -1.0149735 0.7884859 0.60309947 0.19631696 -1.2990111 -0.40733406 -0.3413696 1.5987971 1.0453074 -0.5770476 0.34516305 0.15741132 1.8789247 -0.64573646 -0.010115087 1.4860204 0.5828296 0.9328067 -0.2226995 0.5398057 1.1040603 0.085029565 0.8190765 -0.23679121 0.6429107 -0.23254994 -1.0942856 -0.5263363 -1.5395974 0.8930075 -0.26235753 -0.4856979 0.046541348 1.5715923 -0.77976036 -0.1322121 -2.297805 -0.501823 -0.2692881 0.09079951 0.2722131 1.4619362 0.7511145 1.4716929 1.025518 0.45626056 0.23380676 -0.4166991 0.23033415 -2.120177 2.003579 1.7152078 0.5465841 1.7188557 2.356342 -0.17138365 -2.5520597 1.7894696 1.4597758 0.22844778 -0.0037860023 0.91135126 3.9729934 1.625672 -1.2797894 -0.091371074 -1.2306585 1.4536409 2.0016673 -3.7379992 -0.67055607 1.2458013 -1.4589342 0.86507946 -0.6287938 -0.06712726 -2.8921 1.0693992 0.073687136 -0.44977123 1.3314726 1.7504933 2.8258264 -1.1473693 -3.119814 0.50938666 -0.76688427 -2.0415132 0.8509764 -0.7001997 1.369213 2.079089 -2.133144 1.2321908 1.0797013 2.6279807 0.05018381 1.3873394 -0.792702 -0.30353883 2.894356 2.473333 -1.6226993 -2.370632 0.699738 0.06042982 -1.6638002 0.91223884 1.3845769 0.56509364 -1.6912715 1.0140305 0.08131522 1.0119531 0.6190115 2.6295712 0.52899975 -0.31468254 0.15554984 -0.37548023 1.2415133 1.1302547 0.5559162 0.62276596 -1.103014 -0.5894009 0.44838023 1.5613174 -0.7066885 -0.43944496 0.48479763 0.22602022 0.2825384 0.9664497 -0.74362904 -0.09169749 0.8569727 -1.4916602 0.9613153 0.2619364 -0.9499177 -0.932015 1.1764472 0.12487521 -0.4929123 2.2868288 -1.7958723 1.3743268 -2.8948755 1.1475216 -0.5245199 0.9437017 -1.2654167 0.4388226 0.6878875 0.3761518 -1.2967076 -1.8332496 0.71838856 0.91393197 1.3711767 -0.57232124 -1.0483932 -0.62051755 0.11415909 1.0670865 0.75660646 -0.23042199 0.17533259 -0.53916717 0.7406467 0.24356383 -1.2226964 0.64167917 1.3017762 0.15111494 -0.38726375 0.03552697 0.117365465 -0.6193765 1.3152192 -0.16160567 -0.6775148 -1.152318 0.7562557 -1.618981 -0.7951211 -0.8389359 0.7628009 1.1952456 0.20683739 -0.4576672 1.5834436 -0.72298783 -0.58155185 -1.0749984 1.2859086 1.5232546 0.29394332 0.5535195 -0.7735563 0.032976486 0.8925499 -0.2658595 -2.387134 1.0813193 -0.1843585 -0.029803872 1.512802 0.12291461 0.68814635 -0.7513987 1.6890333 0.77133274 2.7041464 0.7167371 1.6544892 -0.79501367 0.27372843 -2.583343 0.60413355 0.36960316 0.6853595 1.300338	Pentan-2-one is a pentanone carrying an oxo substituent at position 2. It has a role as a plant metabolite. It is a methyl ketone and a pentanone.
2762680	-1.6956142 7.277165 -4.120628 -2.9406517 2.5181444 -6.9560385 -10.1709 4.14364 -7.787755 5.1867766 9.726654 -9.27171 -1.2997652 12.660319 9.853445 -4.9103723 3.7267935 -0.35839707 -12.706861 5.3025937 -6.136981 -3.6462872 1.0284652 -4.894407 1.966393 -0.2174362 -4.9818788 6.000481 -0.5017362 -9.713082 -0.4011467 0.27454397 1.3135849 4.4488025 2.00771 4.868911 -0.33521664 6.2577586 1.8885992 -2.4776933 -2.5735834 1.9663439 0.74646455 -7.9373994 1.1922528 -0.26032856 11.871105 -7.1885815 0.38493398 4.463842 9.637962 -2.8152378 6.472779 3.9620678 -1.4940786 0.6241931 -4.225063 -7.2085695 -7.4838495 0.17877463 -0.9385564 -1.5679953 -1.4225477 2.224972 -2.7731287 4.2881465 0.21027972 0.39639226 -4.4782476 3.9393363 0.7795186 -1.7429328 -2.9939475 1.779609 -2.426825 -2.973718 -4.5777993 9.227454 11.088867 7.312692 3.0922153 -3.4275699 0.28477883 1.1886947 1.3449793 -0.96656084 3.1734204 -3.1835515 8.4440365 -1.9476368 -0.76744705 -9.1429825 -2.0802438 -2.0197852 1.8258985 1.374877 -0.4928953 0.17884988 -4.1668444 0.46276623 -4.8997064 -8.6496105 -4.196619 -1.2521865 3.934724 3.2717466 0.8870018 -5.884926 3.259597 -0.3284728 -8.262547 -2.3491914 -6.718958 -3.758636 8.157481 -2.7283702 1.5311294 1.72614 -0.09733403 8.685471 5.6249385 -1.5786704 -3.7296107 -1.2927034 11.425715 -9.967906 6.184056 8.413051 -1.8818991 2.5093336 6.0851426 -0.5245197 -10.440732 2.4652116 7.5049376 6.437812 -2.776997 -9.058818 0.19367805 5.7698216 -4.8431573 -1.0634516 -0.98097414 3.8967235 12.153167 -4.6621294 0.9472482 0.41420096 -8.792706 0.58500224 12.154487 -10.103756 -16.712065 4.389502 -4.778223 -3.0688553 1.8558253 -1.2300504 0.75832796 -10.254396 1.2233567 -0.14697517 -6.1401095 -1.8235853 10.977281 -2.1703186 11.793818 8.143478 -2.4870648 -2.6438098 2.5778205 1.2768912 7.342076 0.6680729 5.896006 -4.278375 7.720502 -0.14480457 -8.832919 2.1002882 8.269318 -0.30700564 -8.564583 -4.3637414 3.4851196 0.1438095 -12.826028 7.999619 -2.4810374 -0.5419074 9.034342 -2.3776464 -1.3900442 -0.5905677 -6.874563 -6.5741863 4.5526466 -0.07898531 -2.1548173 1.4033747 4.1618533 -12.59156 0.86082375 1.6160607 0.6578961 1.0132917 0.6374616 -3.1715667 6.7451096 3.3397608 -4.2851186 12.602645 4.194375 3.059233 7.6898885 2.669506 -0.5555311 7.5705223 -3.372983 -4.767973 1.7998507 -13.457599 -7.7650914 -7.309653 -6.2599635 0.15275213 12.013546 -5.991095 4.9013495 -6.271356 5.224383 13.249359 4.496642 -3.044032 -2.867684 1.0718658 -6.1448746 0.87511575 1.8743308 -2.6184914 1.0610833 -7.992281 -6.155594 0.7463336 -3.9618952 -3.71037 7.4372025 0.21222168 -8.369825 2.9104738 1.0010225 7.69738 9.256299 0.5920458 -3.7228935 -0.19299462 5.7935324 -3.1014695 0.7297253 -12.753686 1.5670218 -2.5481737 -7.615732 6.3494787 -8.123045 0.44271213 -3.3334887 0.4966357 2.0600007 10.185577 3.302856 -3.3645868 2.2034135 12.612362 14.315685 -7.4044027 4.221704 9.002582 2.8051941 -3.0929284 -11.478085 -9.42742 -4.002648 12.043212 4.2061925 -2.3445952 7.420751 -2.839699 6.5735307 2.1920872 1.5167787 2.8641899 7.841571 -4.8364186 4.9616804 -6.0397573 2.1403165 2.5205739 1.420802 3.6358535	Tetramethylrosamine chloride is the chloride salt of tetramethylrosamine. Used as a red-orange fluorescent dye. It has a role as a fluorochrome. It contains a tetramethylrosamine.
3077215	3.3019884 10.838055 -3.7554297 -0.28972858 5.497172 -1.8569915 -20.52415 -0.28286988 -8.70882 13.264986 17.286407 -5.934199 -11.881227 18.850508 -12.051658 3.3239782 21.621553 -4.4202404 -18.107388 12.457704 -30.545725 1.2112974 0.09857574 -16.38424 -17.370682 1.7816491 4.15236 16.55716 6.4603786 0.26033092 -6.4279513 8.367403 7.077917 18.80199 4.666816 1.1823459 23.568266 12.783066 -10.237471 -3.9370184 -12.747946 -12.084497 2.469254 -3.5008264 -19.077425 -6.5067644 9.183266 -11.97206 1.5567814 -3.6125288 13.488546 14.64024 14.140845 -5.653119 -0.9028852 10.279428 5.82773 -8.386562 -8.636555 -10.865508 18.048792 -7.556091 3.71358 11.82908 6.7341833 1.703705 7.181925 0.63265896 15.047174 0.65635204 -9.903809 5.5564604 -1.7266688 6.266899 -5.6755333 -6.57575 6.8053093 13.752546 19.478397 -8.495011 6.313875 -6.376479 -1.7104737 4.5734186 12.59849 -15.057955 9.154472 6.3001623 30.171614 -2.6991706 -15.586405 -17.771238 8.284624 -2.9033618 -10.78372 4.6097803 8.362346 -5.612496 -0.9632204 17.359476 15.613335 0.7101585 3.1021912 -4.1968174 -13.286015 16.865665 0.14537096 15.120763 5.4566293 19.173178 -15.966696 5.6411505 0.7783263 -4.633167 -3.6868894 -11.468978 -23.08603 1.9513949 8.275511 6.3536086 17.819082 -7.921637 -17.925468 -4.2232437 -1.8389946 -20.44938 23.281525 20.756727 1.5809386 19.207495 10.602619 -14.889224 -26.73315 19.385328 17.593569 9.101464 9.639594 -3.7103932 8.257204 -0.44845408 -2.9655566 9.424333 15.704809 24.061943 18.748226 -27.928658 -15.631066 25.453964 -15.721221 4.698711 -1.8446435 -14.98392 1.8589895 14.823227 -9.612013 -2.6254294 10.502785 21.378553 12.501901 -0.47266334 -3.2129173 -3.2232754 -14.486158 -4.134505 -11.703359 -6.85915 23.84533 2.4429767 -9.156713 -2.289856 -3.6312842 4.3795505 17.981874 -1.9651068 16.125917 -16.707754 24.089073 5.2016864 -10.218791 3.4402819 17.755894 9.357826 -3.2214305 -4.111475 21.578716 7.614731 -12.16678 2.088764 15.012189 13.762391 28.277592 13.702515 2.8272004 -19.419966 0.7057585 1.2269766 5.629009 -1.895136 -4.096907 17.428574 2.6791797 8.845722 4.386062 7.2040596 1.9492679 3.1044984 -7.6453667 -10.282659 5.3759813 8.716596 -6.3133345 1.8800638 1.9070605 4.555978 15.330965 6.7483354 -9.417882 1.242971 -15.732102 -1.0000482 11.79532 -8.704191 -12.297899 -16.688911 -17.169224 -9.8168 -6.916936 0.78177166 3.0759566 5.1133432 6.733132 22.43603 4.708162 -4.2836094 3.4061277 11.904452 -0.72807544 12.905526 -0.2095199 -5.8833737 3.9554152 -4.648893 -7.274929 15.069613 0.60781896 1.9801848 13.771478 7.097735 -22.22232 -0.48388058 11.662163 17.067291 24.966787 1.7248576 -17.595285 5.9924726 8.421015 -20.344753 -3.5758986 -9.729222 -7.6298227 3.6439435 -5.6959057 -0.54314625 -3.8527625 -13.847465 1.9687304 -8.386465 8.948412 0.43837667 -0.30743793 -0.42276102 13.502334 0.851325 33.10648 -2.0046356 -6.3473086 -6.971756 -8.334624 -9.565911 -22.866213 3.115745 -24.95955 5.3909206 11.709123 -2.5359402 -11.950044 -19.737143 -1.671784 11.737963 15.770361 6.0218606 18.99535 -6.0293093 9.696638 -25.541483 -0.17424345 21.406841 6.7361646 10.555502	11-(perfluorohexyl)undecyl dimorpholinophosphinate is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.
16757020	2.8034856 8.736715 -4.916833 -5.086241 -6.3668065 -14.733941 -15.760066 2.7951887 -1.4719685 18.964958 8.488584 -6.913033 2.7383277 18.534756 12.618859 -5.0211353 9.566617 -3.5877283 -20.8729 12.4417 -12.290133 -18.85422 -11.857414 -6.114288 -8.322638 3.3072853 2.8755777 20.360773 -1.7646041 -15.426741 0.60611916 -4.7989717 0.12562072 12.282783 16.810911 6.919943 1.0894029 11.144165 -2.8699162 2.4220583 -2.103345 7.9150424 12.7686615 -7.235893 -0.17564344 -8.567263 5.4124227 -5.9338765 -1.4777985 13.253427 17.682678 -7.563901 14.856047 0.16355382 8.837221 3.9805818 -1.4198717 -0.3527984 -5.6044674 -2.906836 12.02379 -8.735047 -1.8117789 13.226545 -8.225651 1.3104919 2.8963838 11.765347 2.4903908 -5.909054 0.19333568 8.937427 -16.45675 -0.76550555 -1.1145806 -5.9773707 -9.77456 11.076745 4.818575 13.292803 -9.698893 -3.8849835 5.13273 10.440927 7.2780933 -11.837847 4.789433 -7.9861183 16.983854 -5.892444 -1.9180354 2.4298246 4.791095 6.0590982 -2.2333314 4.0954137 -0.6124747 1.9408555 -6.662143 -6.4314427 0.60653925 -10.251283 -12.6011715 -3.164825 9.664863 1.2767212 -0.70457417 -12.808051 -2.62738 6.044551 -10.574913 -3.140232 -10.178809 -2.1094737 10.970716 -7.535176 3.4718082 5.376214 10.119935 8.496365 10.890983 -0.8812629 -2.753051 -2.6218877 14.138889 -24.50856 21.704666 7.166542 -8.857344 13.806086 15.263877 8.302062 -17.199993 11.546895 17.24734 5.2982354 1.0460382 2.4860413 14.222569 16.396988 -2.8431869 -3.2892108 -3.0324523 8.182049 15.920465 -17.370922 -4.7298956 7.8842206 -14.376239 1.2031606 4.492187 -8.117848 -19.863445 7.2518926 -0.4438211 -2.2612996 12.043763 8.314027 12.311894 -10.421964 -15.648776 2.9539542 -7.5256214 -8.12389 8.035894 -4.862108 15.581665 12.369949 -19.214434 -3.098435 2.8768075 13.786009 4.9062085 5.060525 0.56564426 -6.7141805 8.095425 12.606677 -4.8150945 -2.639644 5.5938873 5.7577524 -10.872602 -4.2091417 7.8430657 -6.2705555 -17.007395 6.3779006 1.4074265 4.19421 10.923204 6.2486844 2.324862 -0.43308967 0.1360785 0.21018574 10.65129 -0.89005214 4.63863 7.938223 0.31685123 -12.294135 5.5927215 15.284807 0.25310394 3.5011153 6.211224 -5.201018 8.341958 7.553007 -1.2690649 6.350719 1.4573351 -7.709264 0.29174602 2.703242 -4.8730326 1.6700466 1.1796803 -11.795639 4.0427423 -5.0895505 -7.301949 2.3421612 -8.976899 -5.5400996 -4.093612 2.2901938 0.18944617 2.9123032 4.5778275 10.942087 4.074173 -11.827453 2.2201147 1.4798374 6.01959 -4.3505325 -7.574836 -12.491465 -5.598045 -2.0324903 -5.8062773 -1.1035753 -3.6359472 -3.350698 -0.486288 -1.1341206 -12.618159 -8.581713 5.709083 8.202551 2.2135167 6.0973916 5.1616263 3.6495893 12.372839 -9.079148 0.8236519 -1.2545563 -10.931245 -3.1945944 -13.417103 -3.3314621 -10.64706 -2.2221704 5.5767713 -1.9130812 4.5290875 3.3791924 -0.6769038 -2.2471805 -2.1211312 4.00534 8.623324 -8.320228 3.4314153 5.534305 4.4622583 -0.5962732 -16.483202 1.5460277 -4.278284 11.176933 10.349796 -8.607911 -6.353039 3.509189 7.5517087 6.275331 1.1339467 -1.5745187 17.610493 -2.6862428 -4.7393236 -17.106388 4.991087 -3.0576398 -1.9861645 11.339969	Lejimalide A is a macrolide that is isolated from the marine tunicate Eudistoma cf. rigida and exhibits potent in vitro cytotoxic activity. It has a role as a marine metabolite and an antineoplastic agent. It is a macrolide, an ether and a member of formamides. It derives from a L-serine.
90657953	7.163962 22.275993 5.009482 -9.246873 7.591429 -25.553913 -4.333646 17.336456 2.4587033 15.392742 17.702763 -17.042477 0.5748593 7.890503 5.4181867 -10.045348 8.175586 2.8294399 -37.257687 13.586686 -20.558393 -18.373688 -18.341578 -22.044657 -17.44122 10.724378 4.457738 22.39228 -9.95818 -16.449587 0.359293 -2.2933052 3.1906364 18.49563 23.43146 10.671147 1.87837 25.127686 -0.63281596 6.266797 -12.3821335 -4.1068335 -5.471159 -8.988639 -24.012676 0.68640715 6.1798487 1.8728971 -2.7432501 12.628472 23.133621 1.7737225 15.482646 14.0835495 19.676111 -9.191059 2.6777747 -1.2864273 -7.44244 -15.1517515 3.8995345 -17.481323 11.21405 23.305498 -1.7739916 -0.7038245 5.1726456 0.80631393 7.605179 1.5508139 1.133126 6.2672997 -22.959719 11.750165 -1.3086007 3.7748907 -18.07233 12.945565 6.9256763 6.5950913 -11.282683 -9.386745 0.0484882 13.436722 2.5197003 -2.5302875 13.265438 7.202101 22.161177 -14.387694 -2.9395208 1.5978584 11.675911 2.5140965 -5.935514 -1.6094364 14.797944 -2.3920853 9.040673 6.733043 12.475487 11.111481 -14.480181 -1.9381262 -5.4986486 1.1445874 2.508302 0.7073689 10.009441 26.027916 -19.963432 -1.0965687 -16.798779 -4.209205 13.233687 -2.831542 -4.7137823 4.5586658 16.281984 18.61568 23.566418 0.61670846 -26.25789 -0.26724896 13.882481 -30.054983 31.607767 20.609596 -4.382926 24.801764 18.991539 -3.4551938 -19.450596 20.843803 30.380945 -1.7687408 10.139832 1.6966144 33.34493 17.014042 -4.82546 -4.4722342 5.3588324 18.822403 32.046875 -30.722994 -9.831668 31.312073 -28.927822 4.3942924 16.755718 -0.30052608 -27.785118 6.0328097 -10.280532 7.5649405 21.706339 25.847702 31.789888 -12.897445 -19.76598 3.0632071 -24.749386 -13.139511 13.017276 -10.009379 31.811398 17.150883 -17.71799 1.6908655 8.781588 15.957318 11.513262 -5.3695345 0.27406272 -6.0898123 31.050467 11.137461 -8.3837 -9.492543 1.9965023 -1.5842383 -8.659633 -1.2300975 19.68963 4.3584146 -3.0797775 -4.7608466 5.3806057 2.8470547 15.985124 18.258102 2.1317701 -5.7281137 -4.3908963 9.301268 3.8871243 0.06619843 0.5928338 -0.6901166 -10.520697 -10.293121 14.063913 16.702639 3.8613253 -0.893566 2.5914693 -4.317611 12.158013 12.599167 1.7288873 5.2415614 3.7555947 -2.3477635 2.2853978 10.462217 -8.429368 6.6529436 17.174269 -3.811086 -5.787399 -4.464294 -11.024468 10.909626 -26.009148 -8.165617 -9.190321 1.4555365 -1.5550686 1.7769703 0.43103683 12.959109 -9.228231 -7.665728 -0.44666037 2.323697 23.623087 -4.282337 -6.210566 -5.8497863 4.5394473 -1.3871763 0.24688813 -6.200691 12.733737 0.29621193 2.26773 -10.103539 -6.0951843 4.392833 17.764729 7.0784173 4.4846287 2.171077 -0.9816445 5.961781 8.527163 -24.01397 -9.817837 -5.6585565 -2.0696003 -12.28979 -6.035028 -4.718726 9.025312 -3.5465574 9.957323 -0.9620839 13.1351595 -8.096045 -3.301608 3.595911 13.093863 -1.2064185 20.901758 12.772969 -5.5222716 -14.301363 4.4269886 -0.7625761 -1.8865312 -5.413802 -9.7507715 -0.36906412 16.736979 -6.732584 0.76063746 -7.925255 12.960575 -1.0412905 17.772465 -3.0608864 17.659502 -5.6746125 4.915843 -19.637175 1.0496637 8.592871 8.144496 9.48485	(11Z)-hexadec-11-enoyl-CoA is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-hexadec-11-enoic acid. It derives from a (Z)-hexadec-11-enoic acid. It is a conjugate acid of an (11Z)-hexadec-11-enoyl-CoA(4-).
1175	-2.0725374 4.0642576 -3.4793344 1.6732607 -1.2652736 -2.6960266 1.533533 3.9227502 4.015903 -3.2692463 -0.27639103 -3.5579257 1.9035944 8.43423 -0.11167469 -1.2273773 0.74500114 1.9640148 -7.8130746 2.9503233 -3.9284787 -3.0602877 -0.5507889 -2.7514367 -2.9303856 -2.1563573 0.38013968 2.7193758 -0.45613506 -2.0081923 -1.318635 -1.8500044 4.7482333 4.747008 4.2682376 4.7825804 0.78703165 0.010898098 -0.12615842 -0.8107335 4.080674 0.122039795 -1.7832003 -4.3468843 -1.6382763 0.30219787 2.4081051 1.1806263 1.3269622 -0.6780172 3.055567 -1.8248925 -0.72916514 3.5789835 -0.9606497 -4.218514 0.8724309 -5.0277357 -3.2036185 0.19963446 -3.2102876 3.650891 1.0414857 1.3431011 -2.981772 2.6656153 -1.2186644 5.795351 0.015459374 -0.48497555 1.402427 1.0889596 -1.9819682 -2.965305 -1.3962793 -1.7161723 -2.2296243 4.0805473 4.240831 5.2049727 -0.7141515 -4.852556 3.1483355 2.850055 -2.8385444 -0.26246285 2.1386018 1.305831 1.5004418 -3.3975224 -2.503533 -0.39007774 1.0973113 1.2161664 -1.3161818 3.002412 0.15928808 -1.877535 -1.9798645 0.297363 -2.1384711 -1.204349 -5.3188734 -1.3740265 5.06038 -1.7606924 3.456204 -0.08786684 -1.980852 1.706188 -1.8774778 -3.157707 -1.5054823 -1.643187 4.0664477 -1.0544729 2.8760922 -1.742488 1.936583 4.6384134 1.7951176 -0.24925047 -8.155917 -3.902924 3.4144564 -1.4569284 6.2124753 0.59594846 1.4298648 3.8179507 4.7886834 -0.95931375 -6.4513245 2.2347617 8.279742 0.47559533 2.7277195 -0.82028276 4.1020956 7.4710693 1.4559463 -4.096607 1.1856395 6.1016545 5.4774284 1.9109577 -0.38914287 3.8921256 -2.789638 -1.1060888 2.1753807 2.6643717 -13.318759 -1.0771624 -0.31168747 -2.7228174 6.664098 -0.57803226 -0.583027 -5.795168 -0.6031103 2.2462146 -6.3526373 -1.9158155 2.6113343 -6.0671606 5.4026556 2.2749991 -2.0063448 -1.8806711 -2.404168 -1.517588 3.291209 -4.2558875 2.6611202 -1.4658294 2.3270545 0.40120855 2.2967114 3.9169724 1.3037734 -2.1767082 -0.6474572 -0.30694073 4.181698 -5.7620926 -2.7094898 2.8689847 1.5603995 -3.6875784 6.4712715 3.2147803 0.15541503 -2.8054197 -3.4431992 1.6194057 2.766875 -3.3035438 -3.0994465 -1.7215383 0.91406775 -5.2135572 3.657465 2.4963105 1.3274752 4.2208443 1.2424923 -3.3802893 3.512357 1.1111963 2.6742148 4.9744763 2.013227 3.2806544 6.218196 0.578976 0.90345585 2.5929651 -2.695955 -0.056976777 -0.16060911 -6.7655444 -2.8058915 -2.321819 -4.808422 -2.7315238 2.2642927 -5.4560065 1.0599748 -4.8873916 -1.3109766 2.43481 0.15923214 0.21203117 -1.4493414 -1.6292493 1.6284621 0.43280256 3.3324761 0.13086647 2.610609 -6.7377005 -3.7968779 -0.82316804 1.201003 -1.7574911 3.8645358 0.066090144 0.49664545 2.0470872 5.065691 0.4111481 0.87506 2.8195958 -2.2516754 1.1637701 2.0834088 -4.4929485 0.7433415 -1.4261848 -0.28576073 -3.7333221 -5.833438 2.9407556 -5.173659 1.6791489 0.2682898 -0.34772488 1.4206896 -0.6776545 2.4377244 1.186177 -1.3011776 2.4088428 2.112933 0.015008196 2.8895483 1.2261608 0.91489744 -3.7851508 -3.5127666 -2.6300337 -2.896097 2.4743052 2.9014163 -2.2863631 -2.8136957 1.5932926 3.9243546 -1.1157751 -1.141139 -1.1884239 5.3968716 -2.8479075 0.27634656 -0.6917268 -0.45567417 -0.22296949 1.1771895 0.6054813	7,9-dihydro-1H-purine-2,6,8(3H)-trione is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one, a 9H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol and a 5,7-dihydro-1H-purine-2,6,8(9H)-trione.
87642	4.3121386 18.928009 3.046199 -4.3448315 6.5734024 -23.429575 -1.3935871 14.432306 7.8808117 11.224882 12.823016 -12.045951 -1.8607795 9.244203 5.4524007 -6.6322126 7.746616 -1.2927451 -30.977217 14.60016 -18.461664 -15.445592 -19.060518 -12.430509 -15.879529 4.6631994 2.9831824 13.659695 -5.2464476 -11.867449 0.62549424 2.2201345 4.2846785 13.66727 17.583593 5.9471626 5.163412 15.712422 0.4170751 0.7406615 -12.045759 2.6342177 -7.1510143 -7.88871 -16.38311 0.5572308 6.728592 0.83598185 -2.0603194 8.398615 17.028004 -1.0176327 9.624314 9.3901415 16.58567 -3.2793155 1.5293125 -0.37042218 -8.658656 -12.458921 4.7989206 -8.409683 12.339358 12.938593 -5.909875 -0.74465364 5.3476806 1.6057676 5.610679 3.8852353 0.20680457 7.8670516 -20.554203 8.293292 -0.3540949 2.6020882 -17.11964 8.083987 5.264065 6.1031966 -6.552796 -8.926469 -1.5864508 7.383709 1.0549592 -1.8550632 13.281496 7.0649486 13.552237 -8.865454 -4.5336156 -2.9985619 5.3682737 3.1897821 -5.961776 -0.0010483488 13.947134 -2.801596 5.688603 2.0519757 10.370478 8.225277 -11.286296 -1.3697214 1.4334377 -3.457654 2.0701864 0.52596885 6.4812093 19.85046 -15.5779 -4.2881665 -9.202719 -2.755363 14.173415 -3.0069847 -2.2839737 0.97375345 11.5188265 10.863703 15.681603 -1.8754847 -25.222343 0.029788982 9.472938 -18.811373 25.739992 12.657765 -3.1615446 19.219614 10.170514 2.2189233 -16.936033 17.784237 26.280268 0.15793388 7.654396 -0.51710963 25.022215 15.181512 -2.0894082 -5.5946302 5.8227134 14.754422 24.706026 -19.673824 -6.277104 24.50367 -23.087732 4.3132644 15.581425 0.7302361 -22.316591 4.0317545 -6.661947 5.7738523 20.61901 18.696764 21.185074 -10.44379 -10.437459 -0.56145674 -22.370848 -7.0439224 7.3476973 -11.558214 29.716545 8.916704 -13.010724 -3.5349188 6.9191027 9.096067 12.356191 -7.4745703 0.91386473 -5.9937887 21.950224 8.283217 0.06611064 -1.6061387 0.5828872 -3.126323 -4.58809 -1.4433342 15.10675 0.2577684 0.70523727 -4.4682593 2.1372685 -3.890806 15.550063 9.336567 3.298466 -4.3854985 -4.5091662 7.8546667 2.8912556 -4.8171077 -3.76012 -2.0108638 -6.261073 -8.704454 13.094745 15.401436 2.9899096 3.5128028 1.5573027 -3.194408 10.352908 13.670336 5.5980687 4.8199973 -1.5562365 5.8641033 0.5746077 12.375305 -4.0264087 9.518775 11.169235 -1.4243095 -3.0665536 -10.705812 -6.644731 7.7213187 -13.008447 -11.974946 -6.4081182 2.0178435 2.6238399 -3.168173 -1.9665003 11.035007 -6.6408854 -3.544571 -1.0480392 1.6429985 14.960112 -3.5227923 -3.5264754 -4.958844 6.007205 -0.7379412 -2.0771751 -4.782156 11.768996 -1.8137248 -0.23513946 -8.458821 -2.3482504 -1.2327484 12.319367 8.588945 6.248291 2.143295 -2.9881697 8.806633 1.5375557 -20.722227 -3.691187 -0.6258713 -5.121165 -7.887802 -2.8484313 -1.0712717 5.7109323 -4.7919097 8.153079 4.600283 6.945101 -5.96476 0.6120433 7.3386183 11.688741 -5.6242633 21.6007 4.8090024 -2.5507863 -12.192273 -1.3510901 4.032549 3.4051337 -6.9371624 -8.570126 -0.11673963 11.343156 -12.522794 -0.5893075 -6.4874916 7.916109 -6.602291 12.831297 -6.8891544 14.332385 -6.0321836 0.59400815 -15.975184 -4.88745 8.436337 7.1893296 6.7831254	Coenzyme A is a thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit. It has a role as an Escherichia coli metabolite, a mouse metabolite and a coenzyme. It derives from an ADP. It is a conjugate acid of a coenzyme A(4-).
3017661	0.50711864 1.6195614 -0.07617974 -1.4036318 -1.3071564 -3.141829 -0.5118555 1.2255366 -0.99134576 1.5640525 0.99190176 -1.6295799 0.4303431 -2.3267665 -1.2271836 -2.3350182 -0.12732619 -0.4733405 -2.1796372 0.9731303 -1.1172061 -2.115102 -1.0079688 -1.7289853 -0.6812719 0.4044815 0.96714354 1.2175785 -1.2054638 -2.3129885 -1.4198873 -1.5662746 0.54105866 1.7510537 1.0168653 0.76293325 -0.87523973 1.0142791 1.0029033 3.2877731 -1.6776154 0.8893637 0.24246559 -0.117941216 -2.0324004 0.6182599 -0.23682523 0.18012907 -1.6453154 0.050640732 2.2744937 0.0029767528 0.67836183 1.5984973 1.203619 0.5728136 0.6108623 -1.223141 -0.76763135 -0.6074306 0.73995 -0.3014075 0.2535654 -0.081285566 -1.9693313 1.8553886 1.57653 0.6499653 0.12022554 0.42769527 1.8537679 1.920844 -2.9424953 -1.1249621 -1.5576838 -1.2025803 -1.4099852 -1.0376047 0.18556485 1.7341858 -1.5163155 -2.579101 -1.6915922 0.9147904 1.4688345 -0.90272045 -0.8788318 1.4762636 -0.43440944 0.75859755 -0.9299382 0.6667462 -0.8684347 1.9696553 -1.3355122 0.31246117 1.0750482 -1.3479098 -1.4223791 -0.6576059 1.6875898 -0.6824182 -1.158177 -1.0601621 -0.65291774 -1.1219012 -0.22620213 -1.0758233 -0.07790069 1.1232482 -0.053710967 -0.49361107 -1.3167629 0.5709607 1.8396564 0.04724244 1.8423399 0.39072198 0.5284476 0.8128319 0.56677353 -1.4904894 -0.8645744 -0.55598485 -0.57340693 -1.0170472 2.406271 2.0533059 0.43915635 0.2528159 1.9386133 -0.1739398 -1.9152737 1.6176226 1.3268696 0.46642053 0.059884585 0.11812471 3.15767 0.45403007 0.7108243 -0.8927317 -0.42791522 1.4309382 2.4925432 -1.988729 -0.5096978 1.8491231 -0.08356801 0.23055288 0.3818977 0.17772663 -0.96755123 -1.1123954 0.80249 0.32542536 2.4103837 0.32141966 1.0517015 -0.49212354 -2.8108206 0.2437636 0.028148841 -1.3588777 0.3017416 -2.8222623 2.934866 1.407309 -1.8450747 -0.1255263 -0.7152127 0.98592836 1.3825864 0.2176551 0.9541782 -0.89205635 1.4075595 2.0489829 0.23800816 -2.2314138 1.4679277 -0.6966465 -1.906502 0.10799757 0.08663002 -0.38508075 -2.0847046 0.45155603 0.97489643 0.60374653 2.9415915 1.954081 1.037016 -0.1221344 -2.412475 0.7758633 1.8426397 0.81651026 0.36932588 -0.63944393 -2.749186 -1.1995552 0.22455615 2.01341 -0.70211154 -0.6292407 1.7530055 1.0006355 1.594083 1.80989 0.2571516 0.44037846 0.066875964 -0.26309958 2.22646 -0.08449498 -1.6514189 -0.8440463 1.1823137 0.81585103 0.67165625 0.4391239 -1.9698728 1.1966445 -2.4035075 0.32915384 0.0029322198 -0.46537527 -1.9634764 0.46741298 -0.10615652 1.2247493 -2.0145423 -0.2933028 0.6920912 0.8001443 1.7436274 -1.312801 -0.0739953 -0.33066922 1.6331568 0.6152172 -1.1321748 -0.16491629 0.0639409 -2.2114325 0.41261992 1.2028444 -0.5529913 -0.084652066 2.1178079 0.24578056 -1.1333358 1.2242051 -0.34186155 1.4847713 1.3442563 -1.3208483 1.0025718 -1.3668498 0.4526129 -2.1334176 -0.066072166 -0.81614983 0.013982058 0.5211601 0.27276984 1.6242688 1.2048329 -0.9113072 -1.1851709 1.0386798 2.1547186 2.1109126 0.5581202 -0.6408934 0.70340437 -0.3592368 -1.2173456 -0.060048893 -0.9994249 -0.41951162 -0.0003452152 -1.3488325 0.3852883 -0.88884723 0.60232127 0.20758629 -0.11079011 -0.87397224 3.4371052 -0.69600993 0.6695063 -0.701326 0.11358713 -1.7517023 0.525147 0.3404715 1.8064218 1.3099684	Oxamate is a monocarboxylic acid anion arising from deprotonation of the carboxy group of oxamic acid. It is a conjugate base of an oxamic acid.
25018458	-9.183702 10.79148 -14.708735 5.8731203 -5.302986 -9.342054 -6.745096 0.070316516 -3.3421495 3.0843453 -2.8661792 -17.150229 -1.3990109 10.081664 -5.723711 -0.0951658 4.2470527 6.1392784 -18.05263 4.434534 -12.609088 -7.147098 -7.2033176 -10.791846 -7.3044553 4.95976 0.16670574 14.427312 -8.542008 -8.434952 -2.9795568 -6.77608 5.0974264 11.572852 11.24204 4.7005234 -7.0709424 -3.9069936 -8.731907 3.244162 2.4426465 1.5827495 -4.5666504 -4.315977 -12.720276 -9.433646 5.3328376 7.7685347 3.5791967 7.7463827 6.206155 -2.2705455 5.8432636 7.0337315 -2.847827 -2.382246 0.7320197 -4.2313304 -6.9728928 -3.6019545 -2.3122997 1.677248 1.4869313 9.777386 -7.679769 -0.04178825 10.8235655 15.456446 0.38503128 -1.4484156 -1.7250869 12.218317 -11.293742 -10.35528 5.2739143 -9.616737 -12.556795 16.96281 13.99878 18.66372 2.103985 -10.353067 2.501874 17.144997 0.79262984 -2.4855263 9.795921 -2.3745465 19.826525 -12.394942 -3.0537581 -6.3967447 -1.0618397 4.2735085 -10.816338 15.067538 -1.7522917 1.2018329 -8.776984 -1.8201445 -5.473079 -9.475922 -18.930784 -3.3057206 21.282974 -1.6011558 2.247829 -7.626656 -4.7857046 18.731062 -7.1470933 -14.309902 -14.360032 -2.7683744 17.748913 -6.8773117 8.945978 0.5053956 10.131469 15.774468 3.0507746 -2.487488 -19.74136 -4.2636895 16.467218 -18.22757 25.489658 9.384248 3.036714 16.90552 19.859985 -11.100266 -16.670786 11.847333 23.979382 2.4913404 8.123007 -0.3824422 12.116148 17.556786 -4.851184 -9.512921 -0.89445055 17.451515 19.527954 -3.461375 -5.3305387 11.8148155 -12.40773 -2.5929027 5.0439806 -1.1620948 -33.7316 0.95130235 0.6579596 -8.967785 21.068136 2.8664691 9.381464 -17.518368 -7.9854937 6.7078366 -23.523901 -8.685632 5.1203914 -12.162781 20.780851 12.320455 -8.66175 -13.49818 -10.455805 9.646164 12.716292 -7.618571 -0.029813122 -11.579653 3.9580557 18.401104 -7.785707 1.9903857 4.7354126 -1.1236367 -8.868922 -9.079596 14.366852 -11.821502 -3.3250926 12.913902 10.431694 0.623296 17.386238 10.424518 7.313899 -6.086017 -10.056695 6.9830427 7.5735545 3.2202284 -1.5109057 -0.065935284 1.1587242 -17.773708 9.4726715 13.932676 2.542943 7.6360083 5.526427 -9.695056 3.1265981 4.7949524 10.1632395 6.564976 5.8362145 -0.9048675 14.822409 5.6790543 1.6457307 -1.1157728 -9.174122 -2.6822593 10.577832 -21.992691 -8.375369 -5.095831 -21.646767 -8.986059 2.956292 -10.437322 -5.8944774 -3.2796106 -1.7048461 6.7239327 3.9516702 -1.6141067 1.2299935 -2.4803119 8.835115 -0.5185416 6.3323345 -4.103531 1.4283307 -12.571138 -8.4922085 1.436275 -1.0834198 -9.9446335 4.582272 1.4309344 -1.4149526 2.6089344 21.818928 8.909496 -6.1016817 6.772471 -11.790255 9.233719 12.861119 -15.696793 -0.011354661 -6.116799 -5.805955 -10.528868 -19.827597 4.1339006 -13.996606 0.96211445 1.2356344 3.0935786 10.028464 5.713718 2.5906305 -8.773466 -6.232861 13.571423 14.292098 -9.293792 6.658099 2.8899775 -6.0656705 -15.1731 -23.204117 -10.333234 -11.761875 9.339851 14.070121 -13.53626 -6.5900407 3.7536435 18.95637 -1.46839 1.2836086 -8.254504 21.588247 -7.0988936 0.11470151 -11.2660675 7.836139 -4.3440485 -2.6254914 8.334103	Cyclomontanin A is a homodetic cyclic peptide composed of L-alanyl, L-tryptophyl, L-threonyl, L-prolylglycyl, L-leucyl and L-asparaginyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.
11966126	5.153168 21.688059 3.4307585 -7.3369894 7.317936 -28.281096 -5.053672 15.298229 5.0184884 13.437611 19.808556 -16.12278 1.4942112 13.328969 9.913287 -7.2081966 10.122484 -0.98588604 -36.778652 17.509302 -20.209791 -19.276857 -18.120428 -18.00661 -15.565641 4.989365 5.8340807 21.2293 -8.12882 -14.302857 -0.5063591 0.4595422 5.5497055 16.555264 19.764751 8.586186 6.583305 17.20573 1.7897496 1.1150447 -12.51897 2.9295995 -5.1451416 -10.530927 -16.398125 -0.52460164 11.087144 -1.9379414 -1.7233001 11.359518 21.947737 -0.40529898 10.884292 11.115049 15.904004 -3.4802053 -1.6804389 -0.8483681 -8.212969 -13.228475 3.0237355 -10.257913 10.701069 15.396055 -6.5397625 -0.86694634 5.879751 2.5115154 4.63741 4.4161506 3.0642338 7.486459 -21.29122 8.998684 -2.2511964 0.306174 -21.877014 13.067184 9.266173 10.239206 -6.3893843 -10.756062 -1.1526777 7.9114366 1.6756654 -3.6754954 9.624581 4.258688 18.48204 -11.504912 -5.0338335 -6.001772 7.171785 4.472117 -5.565777 -1.0302117 15.061829 -3.2043514 1.0008727 2.6575174 10.6852455 5.4454384 -14.209223 -2.3916898 2.4552 -1.9678199 1.0614537 -2.5027878 8.094691 18.981882 -18.554176 -6.2727423 -12.588302 -4.1869445 16.98446 -4.963558 -2.5504649 2.363391 12.900722 15.611769 17.410404 -2.3477778 -25.636925 -1.5964432 14.834894 -22.94797 29.250002 16.15829 -6.535494 20.349607 11.610623 1.7925241 -21.35466 17.654034 29.458776 3.282318 6.0369596 -3.3791103 27.061731 20.019304 -1.1942778 -5.0047307 4.649945 17.330778 29.92075 -25.112307 -8.105739 25.31492 -25.275827 3.928175 19.349337 -1.493958 -28.13648 5.4638553 -8.251417 6.579973 20.076897 19.614674 22.071304 -15.667707 -13.6943865 1.1965805 -20.954662 -10.046346 12.0930605 -11.832382 34.09921 13.167857 -15.810292 -5.6753907 5.5098877 12.284868 15.002009 -6.8146343 2.1020901 -6.566242 24.790754 7.844814 -2.8464901 -0.2903527 3.939159 -5.0673103 -11.163088 -3.7898118 15.821286 0.19228743 -4.693079 -4.305946 0.331008 -2.530773 18.379864 9.476957 5.3060627 -4.8194394 -6.716545 8.853445 6.613935 -5.9875736 -3.013378 -2.655239 -5.721788 -13.737291 13.239908 16.460949 1.7147449 3.1871207 2.3592463 -5.6820836 14.9866 12.937351 4.1031823 8.1233635 1.17964 3.7811384 3.4834046 12.124365 -5.6451287 9.406266 11.11426 -2.8539608 -1.9415224 -11.656244 -11.150163 7.508318 -16.513157 -9.905191 -3.201777 1.3374369 3.2014413 -4.410738 1.6836239 16.860983 -5.1732984 -5.821094 -3.751864 0.92879355 14.147906 -3.964344 -4.1187925 -7.1666417 5.982082 -1.6027958 -3.175742 -5.2098193 12.327159 -2.3742714 0.49997512 -8.766489 -4.3623123 -0.23395416 14.0093155 11.488884 6.0260205 1.2960075 -4.5683255 7.7173924 5.2809057 -22.428669 -4.406153 -4.574525 -3.50815 -11.63663 -7.9429727 -1.1242177 1.7839514 -3.3006582 10.429879 4.249255 8.50137 -4.4669704 1.5955297 4.698368 12.449509 1.6701903 23.627691 4.0477176 -0.9140293 -8.921261 0.5830502 2.7170966 -1.9998841 -7.953582 -9.424739 4.041124 13.3114805 -12.6262665 1.7804909 -6.3550267 10.9043255 -4.176167 12.591519 -4.3382645 15.894736 -5.669638 2.7376237 -17.816154 -1.3448182 7.3181796 7.870103 8.003558	Caffeoyl-CoA is an acyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of caffeic acid. It derives from a caffeic acid. It is a conjugate acid of a caffeoyl-CoA(4-).
129626617	-0.6416544 1.5571291 -1.4929178 0.7888735 -0.1646508 -0.3862332 -0.72360516 -0.21252611 -1.5484157 1.205556 0.8025232 -2.060553 1.418843 -0.964647 -0.65354925 -1.5851656 1.1624222 -0.8276146 -4.6383786 2.8411925 -0.4930814 -0.34671718 -2.3819528 -1.8912743 -1.3850563 0.82962084 -1.6902153 1.2485842 -0.59142846 -2.9497123 -1.2732475 -0.7796551 2.082077 4.0663266 2.1643186 -0.10039133 -1.139958 3.451357 2.5246186 1.743121 -1.9463369 -0.89067817 -0.0037401468 0.14731307 -3.4604533 -0.32295275 0.35162598 -1.2491957 -2.6217997 -0.007773012 1.5406743 -0.5143308 1.1706846 2.236362 1.0003825 1.9217079 0.062984556 -0.044123918 -0.83473694 -2.6975837 0.20428048 -1.1253783 1.8654816 3.726706 -1.9800657 1.3883389 0.4223949 1.2863566 -0.5457674 0.53648907 0.8550697 3.603825 -3.3350687 -1.0424236 -0.98949164 -0.3363636 -0.818532 0.31377542 1.4873238 3.2068894 -0.9980811 -0.81363285 -1.5745482 4.296014 -0.033154577 -2.5100534 0.026441202 0.8849586 2.536883 0.11256154 -1.3222911 -0.21725032 -0.86406 1.1360621 -2.2834013 0.44993296 0.6824013 -2.2065706 -1.0476065 1.1441556 3.8454165 -0.03589027 -2.1097262 -0.23375219 0.24239317 0.31984854 1.3698283 0.2835129 -0.4259712 3.1562455 -0.66265357 1.1393985 -0.5802671 -1.5413294 1.0377227 -0.3812241 0.85310984 -0.25779626 0.08517533 1.7980509 0.19269915 -1.0908085 -2.4191422 0.41819203 -0.62713575 -2.131326 2.932633 1.1891038 -0.049254823 1.4293393 1.7679497 -2.2995825 -1.5700521 1.2667139 2.4138818 -0.8999577 0.7975638 0.08934902 4.505894 0.36584923 -0.4973449 1.1264306 2.4001966 1.5062966 2.9653785 -2.8486795 -3.719645 4.305398 -3.0286036 0.8998709 0.21829051 -0.1703725 -1.0847458 0.93402624 -0.19140941 1.7131138 3.2490926 2.3884382 0.827019 -0.12280926 -1.2435832 0.24225241 -1.1528631 0.110360324 0.4843312 -3.075445 5.178232 1.9730564 -0.5847852 0.12709835 -1.966568 -0.050467286 1.9347427 -1.2566303 1.5332445 -1.5307734 3.595055 0.29331625 -1.714905 -2.7951727 0.9197277 -0.46077228 -1.3829718 -2.1489623 3.5758164 2.0722575 -4.2416096 -0.3042993 2.2614276 0.96661955 6.131098 2.9684064 -0.0698379 -1.3175209 -1.448036 1.6306508 3.5137324 0.2309796 2.908003 -0.9372637 -0.97907513 -1.3199654 2.2333682 2.2297544 0.3058773 -1.5045601 0.5795057 -0.0677669 1.3052316 1.9928875 -1.423335 3.6019857 1.3117688 -2.2866688 4.4981823 0.78331614 -2.967527 0.5591812 2.0145743 1.7361231 1.6632808 -1.4785261 -0.3341002 1.6196761 -4.3456283 -1.1369452 -1.833259 -2.1078525 0.018484414 1.9298642 0.29056835 2.9878733 -1.0453646 -0.5343547 1.3451089 2.3970473 1.378058 1.0223416 -2.0995784 -0.10493253 1.571768 -1.4841235 -1.3402307 1.2554879 -1.9186194 -3.243513 1.2341883 -0.052930932 -3.1358654 -0.52620924 1.9864482 0.76112777 0.744694 2.9139678 0.46300697 1.1664169 2.3719137 -3.649203 0.92076206 -1.8662992 -0.3582508 -1.5418779 -0.94887275 -1.5390444 0.15033454 -1.850715 3.113299 0.40303445 2.4649768 -1.1319778 -2.1133094 1.3352062 2.203013 3.1738143 2.771677 -1.575924 0.12573816 2.4308052 -1.7783512 -1.2630926 -2.0578177 -2.8531837 -1.8077923 -0.17094569 1.9052963 -2.0286105 -1.2794312 1.9529268 0.5543648 -0.7509409 4.8268247 -1.6723677 2.2366571 -1.1588582 1.0980054 -2.18968 0.07804918 1.6857933 3.2256892 1.0417817	CORM 3 is a ruthenium coordination entity that acts as a water-soluble carbon monoxide-releasing molecule. It has a role as a nephroprotective agent, an antibacterial agent, an anti-inflammatory agent, an anticoagulant, an EC 1.11.2.2 (myeloperoxidase) inhibitor, a neuroprotective agent and a mitochondrial respiratory-chain inhibitor. It is a metal carbonyl and a ruthenium coordination entity.
70678674	6.1425667 24.583178 9.427967 -15.631062 6.9968905 -41.064438 0.17960036 14.090865 6.100569 11.331223 11.905852 -26.808441 -12.040549 5.8519444 1.8330657 -10.189939 1.5811179 0.91153604 -51.775154 14.747468 -25.149557 -30.49661 -13.966035 -33.46668 -22.116188 22.92243 5.4973173 23.79588 -9.943123 -18.712757 3.5343628 -10.908578 1.7903818 25.218271 39.16747 12.145726 -14.407925 41.211067 -4.8912234 16.61477 -23.5222 -15.870181 -6.6893244 -6.230979 -27.776474 1.8450916 -4.8541484 14.546269 -4.8913746 38.03865 29.204254 4.8789015 25.35672 12.025255 34.70292 -15.995641 -0.20966911 9.50903 -7.2224326 -10.003458 4.2928495 -34.597652 7.8940253 34.369667 4.7892203 2.0851488 4.53305 2.728304 3.633295 -15.004403 0.12148702 3.1706657 -23.726324 19.717539 -3.186423 -4.184628 -24.740944 25.543224 2.093631 6.504994 -25.586145 -17.305586 -5.205213 16.36477 8.592652 -4.087376 24.77873 12.375117 35.716396 -15.0105505 4.0748615 9.360699 10.441242 -0.5755105 -1.109818 -4.278835 18.743456 2.6503696 13.15197 12.699913 25.911661 13.62079 -29.267242 -3.7671924 -4.859501 11.320916 2.78089 8.338681 11.477438 25.487574 -23.378193 16.4901 -10.864924 -3.7931771 24.897455 -13.606225 -8.643625 13.267489 29.046234 29.09506 38.70216 11.161428 -37.863102 -5.3368864 14.227813 -54.295944 36.278797 36.273193 -13.958902 25.155596 25.149593 -6.8973036 -23.668873 27.560495 45.118862 -0.7936662 20.084755 -0.98438126 47.149494 13.863289 -21.829071 1.728467 5.9686785 14.733608 53.45916 -38.7962 -18.458885 44.202473 -33.52179 5.9778285 23.095123 6.284547 -28.96097 9.082026 -10.831273 16.400236 38.972008 35.464703 53.304363 -7.859036 -41.05816 8.495072 -25.76843 -15.685181 23.18527 -2.5666826 50.938667 25.564049 -25.40613 13.414 20.58492 37.52373 7.584989 -3.224643 -8.381515 -0.83896875 45.13021 26.989012 -26.805832 -29.33369 -11.960875 5.86402 -23.492456 2.631447 16.627283 3.2515929 5.0326543 -10.517804 15.878984 16.727333 14.022118 36.449406 -2.4243245 4.1469417 -2.015529 13.097439 3.6827774 15.618692 7.711836 3.4156458 -14.94557 -5.2539487 16.327526 24.073168 13.783012 -13.618987 -1.6556208 3.6105876 5.3339295 16.381466 -2.8473797 -5.5400867 -0.91811 -19.234318 -9.550744 9.142563 -19.403824 0.8105397 28.631187 -16.87229 -11.593657 5.077063 -9.540161 20.760517 -40.646038 -13.142314 -23.036625 1.728758 -7.0272994 20.026426 1.1986645 9.139095 -9.761863 -4.619974 -1.0316033 -0.10351472 40.04227 -0.8599976 -22.556051 -3.5919814 -6.1368866 -9.696132 5.168399 -8.637935 24.165478 10.254594 4.2149115 -15.266733 -9.197153 10.970579 15.916002 1.8949095 -9.142934 15.453511 11.76 8.499084 9.430215 -36.727272 -21.73171 -0.17400365 -5.4098625 -16.648542 3.303499 -10.139134 17.823116 -4.745237 11.091274 -8.398514 27.766314 -10.086405 -9.355251 -4.348318 3.696897 0.24737647 25.008106 42.380306 -10.877793 -23.769588 24.31297 0.21452017 -2.8646896 -11.891242 -8.777984 -5.675104 32.876427 -4.191402 -3.365689 -9.98915 24.763834 13.863695 21.576862 -2.8691769 35.451836 -5.025346 11.5585785 -33.8433 4.971655 -4.6980963 21.462742 16.368008	Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphinato group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0).
5361871	-0.4582333 6.905972 -10.292221 -3.5317428 -1.7902776 -7.7554307 -6.0877595 1.4427114 -2.7315178 6.708127 2.0188828 -10.865714 3.022727 9.409815 -0.10777812 -5.030209 4.0995884 -0.35536227 -11.529481 9.787105 -2.2261558 -6.7528706 -7.535722 -9.315778 -4.8966937 1.2504966 0.37660903 6.971165 -6.366871 -10.037733 -0.6387967 1.8062853 4.218763 13.701608 4.9853787 7.979692 -4.157597 1.7511812 0.45395246 3.8645806 -3.595698 6.1798663 1.022893 5.08329 -7.123405 -1.6051567 11.963899 -8.988773 -3.4243946 -1.6661896 9.774065 0.4815054 7.2766733 8.135874 4.416327 1.100425 -0.18085076 -4.095429 -2.5105934 -5.367842 2.1349144 -11.286541 1.2670436 11.163157 -9.99854 3.4517665 1.5407039 5.360569 -5.3072104 4.9326296 4.645105 6.468478 -15.0431595 -7.6768646 -6.5921593 -4.977878 -16.109526 4.16227 10.262119 11.16002 -3.1655 -9.174177 0.7727125 8.750691 -0.05303283 2.5925727 2.5764449 7.0728316 14.254504 -6.1418242 -13.262088 -2.5236151 -0.46039027 9.85232 -6.4603076 4.365905 6.0104446 -4.257539 -1.9994054 2.1807282 6.2119617 -11.350344 -11.768618 -4.1343822 4.8697233 -4.070784 -0.7013946 -3.123748 -3.0653243 10.38443 -2.98581 -1.6385998 -15.935115 -5.900769 4.7664924 -3.715292 7.4059916 3.365322 2.160608 9.755844 6.120622 -8.101916 -6.6748323 -1.2221819 10.30055 -9.518465 21.090578 5.950537 -0.5187689 9.889015 9.171148 3.313704 -14.820973 10.986514 15.469571 -3.1113253 1.2297891 -0.609373 12.186104 9.032004 -5.96404 -1.2364281 -2.736178 5.0469775 15.475074 -9.34772 -6.471157 13.689943 -12.4158945 1.8213892 7.4437637 -3.236461 -11.80356 2.0184255 -0.4082144 -4.0364656 10.097277 6.3198385 7.211496 -13.025031 -9.556091 -0.84954184 -17.142265 -1.2260706 2.6577556 -12.208637 21.584234 9.744496 -1.9639983 -3.2621388 -0.41953677 -2.699286 16.231953 1.9868771 0.93280816 -3.3252852 12.063137 10.557834 -2.5819187 1.2870831 5.676623 -1.6955986 -2.3561714 -7.275517 5.853281 -3.187075 -5.929664 4.7746515 1.1887593 -2.168536 19.355692 -0.27081054 5.571119 -3.512304 -6.5107665 -1.4148474 -0.006290108 -1.3494198 1.8185446 -4.7547174 -2.7768607 -12.917459 2.9797347 8.559608 -1.1809647 1.9235903 4.577243 -5.433483 9.923871 2.8749285 5.153179 5.852187 8.320323 9.755365 7.9924507 10.305867 -5.7923 3.789046 0.77657723 -2.2556555 4.188799 -9.057746 -7.099696 -0.52176625 -16.941338 -2.2828627 7.814888 -5.5511622 -5.182203 -3.4597402 4.631528 7.564354 -2.5805416 -6.6191335 -0.16749936 4.9205537 -0.4633982 -1.8450682 1.9815753 0.22967051 4.709122 -10.212468 -3.2320867 -1.9766587 -0.28021064 -5.0602427 8.484964 -0.15797186 -2.0469723 1.6261199 8.295793 7.761321 0.45607722 -0.1877962 -5.5031524 4.944326 7.8907266 -6.172913 2.9956734 -10.100414 -1.0644636 -9.27797 -11.782959 0.7139245 -4.3827763 -1.1602534 1.5415537 8.468113 5.228282 5.845031 -2.9256544 3.3296359 8.9550295 11.427369 9.370376 -8.730315 2.2942421 0.40756324 -6.610067 -3.433428 -7.297038 -3.338241 -2.7895353 4.2205033 4.674297 -4.498789 6.6385393 3.6890013 0.94097394 -3.442666 9.806856 -5.668575 7.180847 -3.000929 1.943065 -14.07202 0.50400877 8.100441 3.554457 3.5858824	Cefodizime is a cephalosporin compound having 5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It has a role as an antibacterial drug and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a cephalosporin, a member of 1,3-thiazoles and an oxime O-ether.
18464584	-1.3039964 3.5953114 -0.19555861 -1.7761955 -0.3949809 -4.6201253 -5.805275 -1.0193565 -3.1546545 1.699341 3.0989811 -2.4888465 1.44408 1.8669276 -0.0059005767 -1.3802581 1.7113029 1.2583474 -6.1941943 3.7677872 -0.42610013 1.0113207 -0.07913774 -4.1301384 -1.4201671 -1.4748905 -0.9900434 4.0357704 -1.1522721 -4.0870705 -0.17882001 -1.8237269 -0.3527785 2.3575556 1.5159111 0.8740874 0.45989576 2.7494895 0.74831104 0.19755252 -1.8967386 1.6183496 0.93068117 -1.204922 -3.143904 -3.25842 2.67041 -1.2323756 -0.9890797 0.94342744 5.342397 0.8261399 0.580468 0.993588 -2.404857 -1.3534193 0.30376947 -2.5082855 -2.5149603 -1.063746 -2.7246687 -1.3372399 0.18773493 4.379481 -0.4717765 2.2066731 -0.43923196 -0.7438806 -0.0018514991 2.7300797 -0.7946447 4.324979 -2.5941048 0.8198876 -3.432762 0.116533235 -3.19267 3.2843442 1.4234673 6.07391 -0.26779512 -1.2296243 -0.13650063 3.8067265 -1.8257852 -3.0094013 1.7440646 -1.4183341 5.545006 0.9576747 -1.3125112 -4.3131876 -0.8850407 2.4553416 0.59095925 1.2532542 0.09996442 -0.7882712 -3.2763212 0.25614592 0.7009748 -0.5113759 -2.0754397 -2.1524634 -0.13234118 1.4463543 0.58530617 -3.1133966 -0.93264383 2.5345945 -0.27490616 -3.791051 -3.7005672 -1.5480313 3.1767683 -1.3313183 1.9840615 2.1127234 -0.06866139 1.5444713 0.93200195 -1.3840618 -2.4351182 -0.5813705 4.251899 -4.327575 4.1289973 3.0678027 1.5192693 0.38008127 3.863153 -0.7554287 -4.3785295 2.5867848 2.5054717 0.455028 -2.3963895 -2.462895 0.9609825 1.1535252 -2.0917826 0.7415794 1.5938174 0.9706288 6.9835835 -4.4828763 -1.8567903 2.020493 -3.74978 1.479639 3.799408 -3.1474686 -5.160603 2.565686 0.66806656 1.1855441 0.64135545 1.4302129 1.2632935 -3.1349785 -1.7759902 -0.44478628 -0.85021687 -1.5533657 1.2103739 -2.588028 7.81266 3.295862 -1.8612013 -1.3880652 -1.3889087 0.26183242 3.2890205 -0.19236529 2.536616 -3.2794487 4.653909 0.34450436 -5.9154334 -3.8268268 4.6644487 0.3395078 -1.4251229 -0.38984764 2.698661 1.1073965 -5.603768 2.0099545 0.7199787 1.2316962 5.197602 0.21862003 -1.1107762 -3.4607518 -2.6778588 -1.8991766 3.3507302 1.3028377 1.3928516 -0.08523367 0.30800033 -3.4990768 1.9969503 2.115846 1.5042346 -0.90848404 1.0068545 0.07649878 3.9191954 2.0309286 -0.25297388 3.3163185 0.3249758 -0.059049457 2.8144503 2.1624718 -3.656444 3.3510888 2.1192966 -0.72173065 2.4223912 -2.7017348 -2.2258205 -1.7920177 -6.244363 1.744791 1.7233007 -0.055657312 -1.1436981 1.53678 1.8381774 6.2832694 -1.0944028 -1.048099 -0.5937916 1.2129219 -1.3491054 0.31059805 -1.1431979 -0.8426798 1.371431 -2.546438 -0.70269877 -0.86361015 -0.939294 -2.1915028 0.93521696 -1.2331687 -4.424824 1.9061375 0.6163508 3.3333166 3.163752 -0.8637779 -1.3544064 1.0941314 1.8752798 -3.9009316 1.1182858 -2.1635065 -1.7067757 -1.3190928 -2.7472892 -0.8498269 -0.44072482 -1.5753394 -0.4042446 1.4395587 1.6966417 0.03122545 0.9050904 -2.2142723 1.2462679 6.4038076 7.0564437 -2.2319636 1.4739325 3.12128 -0.28120705 -1.39677 -5.794415 -4.9932537 -5.8376765 3.3479059 3.0025525 0.3039386 2.9276845 -1.5615711 2.0389562 -0.87682724 3.6660936 2.090727 5.006722 -2.5817637 0.7240406 -4.4926167 -0.45306122 1.1295395 1.9056922 4.0098915	Methyl 3-cyano-2-phenylpropanoate is a methyl ester that is methyl phenylacetate substituted at the alpha-position by a cyanomethyl group. It is a nitrile and a methyl ester. It derives from a phenylacetic acid.
23422948	-0.4115233 1.9259822 -0.879936 -4.037964 -2.4508193 -4.2882752 -0.12648013 1.2339994 -2.1565382 0.5511447 0.85733324 -6.8323545 -0.23651528 1.8769779 -0.73935735 -1.6625797 -0.8818581 -1.8071607 -5.184585 2.2300835 -5.10887 -3.4511898 -1.2928085 -4.689125 -2.9484258 0.8474201 1.0857475 5.2608604 -2.1518815 -4.097594 0.4516719 -2.2183077 -1.76464 4.4538608 4.579099 3.5296438 -1.8001972 2.6271 -2.4244754 3.3654356 -0.98503804 -0.86856425 -1.2212157 -1.909458 -5.149217 -0.058268555 0.5750718 1.9607061 0.22069192 4.5098815 2.9767008 0.99135995 1.0174432 2.5439932 1.8065051 -0.30038047 2.6056166 0.6394137 -0.1823164 -2.4691408 -0.5718206 -5.5876164 3.913741 5.933254 -1.7956985 1.2949605 3.198057 1.5322268 0.024391176 -0.6182704 0.21300574 3.8881247 -4.7587676 -0.013097076 -1.9997494 -0.83048385 -2.897134 2.8939183 1.2218956 3.4010663 -3.097427 -0.2269905 -0.904646 3.6450114 2.2010267 -3.8722236 1.4025567 1.3761452 6.0818195 -0.72383237 -1.2633524 -0.83517426 0.2719791 0.82440495 0.048123706 3.9094496 -0.8271904 1.3512189 -1.8304298 0.9527324 1.4787804 0.19488886 -2.2025087 -2.346015 -1.0967578 -0.63703406 -3.7125084 1.8343295 -1.3698546 2.8887622 -2.3390326 -2.784717 -4.695298 -0.4304523 0.00065504014 -1.2594044 0.46388018 3.2778058 1.5004197 4.150074 2.1071155 2.0284266 -2.6188142 0.69080424 -0.18139055 -3.5356896 4.9250793 5.89195 -2.017835 -0.07271013 5.2794514 -0.7284044 -4.1309614 1.3335679 2.150538 -1.3992697 -1.6083274 1.6052155 8.058629 -1.0219302 -3.5422723 -0.4959686 -1.2595838 2.6600933 3.6000497 -6.931092 -1.3516576 1.5884067 -1.9020698 0.56209725 -1.0119126 -1.8574541 -6.2721663 3.1026456 1.1968307 -1.1395731 2.3143187 3.5033529 4.267396 -1.0826118 -3.344235 0.8023305 -0.7079916 -4.279316 -0.6610346 -0.87967086 4.628411 2.1473925 -1.4195209 1.3422941 -0.3842027 5.2837453 0.28111666 1.2250891 -2.2608578 -1.7100929 5.14107 4.7634416 -4.933642 -6.937033 1.6298908 -0.93904555 -2.7485797 2.0531707 3.4841967 1.7427408 -1.9730663 2.0550814 2.4443657 4.5290556 3.0848749 5.2382407 -0.13442704 -2.954196 1.0396234 -0.48960978 1.8377724 2.1002624 1.363955 -0.20408937 -1.6104603 1.7541319 1.8058889 3.0871623 -0.038656097 -1.3407445 1.254443 -0.1331231 2.3247638 0.9001229 1.7383956 -1.2213296 -1.1119504 -0.6146916 -0.16644746 1.0209881 -1.8741406 0.11456609 3.1286154 -0.67659664 -1.5595108 0.8800864 -1.9301236 1.9822958 -6.102144 0.4839793 -2.3797674 2.8088658 -3.1183243 3.4921138 1.5598378 1.9042397 -2.53309 -2.1080086 3.7373004 -0.99170876 2.7699366 -0.053119928 -1.9972749 -1.3987592 -1.6263922 1.6535385 1.3735898 -0.79067624 2.697834 0.33730394 -1.8062977 -1.0724549 -2.827574 -0.4748289 3.5197995 0.73882884 -0.31588662 2.3858159 -0.8286623 -1.142144 2.6046257 -0.59877807 -0.80391085 1.4316491 0.8721508 -1.8943199 -0.92605746 0.58720076 1.3460313 2.8558395 2.108495 -0.40396887 2.5152555 -2.1337364 0.14930895 -2.047679 -0.48579222 0.9558488 4.3114905 1.3048047 -0.15620613 -0.09418877 -0.018938184 -1.5093229 -3.8197467 1.7138704 0.35976774 1.7078046 3.9207006 0.08728074 -1.7194844 0.16649021 3.0484653 0.26355028 4.369206 0.46822995 4.043067 -5.238709 -2.4218366 -6.339186 -1.4425159 0.17874342 1.5504458 2.1563733	6-hydroxy-3,7-dimethyloctanoic acid is a hydroxy fatty acid that consists of caprylic acid bearing two additional methyl substituents at positions 3 and 7 as well as a hydroxy substituent at position 6. It derives from an octanoic acid. It is a conjugate acid of a 6-hydroxy-3,7-dimethyloctanoate.
14211811	4.7800694 6.9050846 -0.5565949 -2.0322495 -6.686221 -6.8317146 -3.4523842 -3.8453417 4.208789 5.3861938 5.536168 -3.8517842 -2.657486 9.737791 0.54391354 1.0481148 15.116856 -0.9901673 -10.904413 4.5257797 -1.8315486 -12.192422 -8.188178 1.5295881 -6.9823112 -0.040393874 -0.97071624 9.817943 0.5829561 -3.579172 2.2080998 -0.74986947 -0.403178 6.8951855 10.606768 -1.9002358 -1.8319013 6.025514 -3.1944456 -0.6056031 -6.6681166 3.8891892 11.224418 -4.622418 -1.7789137 -4.339406 -1.0930737 -0.42649293 -3.6386454 2.4260836 8.253001 -4.2954397 3.36178 1.8144878 2.3982728 12.054266 -3.9556208 8.351137 -1.1982641 -0.7163817 8.151879 -6.0502753 -4.9006686 14.966492 -3.599589 -2.677484 5.2362485 5.695242 2.6389406 -2.3666835 -4.312653 1.6237509 -8.385213 -1.6335864 4.30239 -3.6989324 -2.2646952 11.055738 4.478575 7.222204 -3.8722482 -2.8347878 -0.19291353 9.6322365 2.2394564 -6.8672423 3.3965967 -3.7049098 10.356958 -3.3509445 3.5980988 -0.3417341 -6.1916265 2.3550122 -6.0532045 4.205786 2.1504037 3.2190979 -5.2889533 -2.4853537 6.096504 -9.114322 -9.292182 0.8418777 8.26348 6.108368 -4.116023 -7.0613675 -4.036201 8.310607 -6.1481276 4.5653987 5.022277 -1.0878308 9.630581 -5.7125783 -1.4756327 -3.0259445 7.6326513 6.0504627 0.64057964 2.4356892 -5.913028 -2.8652925 9.179622 -10.712295 9.240981 2.8073087 -3.415354 7.7259107 -1.0892003 1.0398735 -10.923005 3.9318247 15.144689 4.2275505 4.7235994 2.623477 10.5311165 7.3262773 -2.49708 -1.8407357 1.5586439 3.3854835 3.4170814 -5.702283 -8.228697 6.008466 -4.8713326 -2.7499666 -3.4651008 0.5903324 -8.08189 4.132432 4.172861 0.0134976655 6.7756925 4.393177 4.9844494 -4.8738823 -5.496413 2.1423855 -3.488899 -2.1846538 -8.475489 -0.47590378 15.54868 3.82573 -8.066161 -5.9862437 -0.23967728 7.3054667 2.7116523 -1.479106 -3.7268941 -3.1898785 1.6898274 5.133212 -1.4558735 5.0590816 -6.0885077 2.491767 -9.599728 -0.67473483 3.9120147 -1.4253925 -7.446954 2.6843293 4.777475 0.043461993 8.592469 4.388602 3.9895527 -4.2261605 3.5144372 0.96658874 10.55737 -1.228507 2.63706 4.040089 1.827249 1.1354449 3.6278877 10.272545 3.7195327 0.96965384 6.3031297 -1.2759514 4.5571866 5.5137253 2.4362912 -0.7450552 -4.00359 -8.916544 3.965565 2.3477259 -0.57536453 -2.800438 2.0870245 3.8478782 3.7382517 -6.216297 -2.6623073 1.2930392 -2.6248825 -9.122249 -3.3069336 0.8821706 1.4452518 5.2422843 1.4770772 1.5111625 3.9730744 -1.5211827 0.322679 3.5835621 2.0771308 0.034504145 -5.3438144 -9.4781 -3.2038383 -1.9630225 -8.389395 2.1841245 -4.008028 -5.36267 -1.1962061 3.3683505 -3.7951164 -7.163442 4.373353 1.935041 -5.0750456 4.2212663 2.3955235 8.418854 5.503138 -4.257901 1.6410978 0.8549688 -9.029524 -1.4342453 -3.5923996 -0.49572194 -4.9343987 -5.631216 3.4059112 -1.1464761 4.3778973 -3.8775487 1.0166175 -1.2776344 -2.996613 9.790143 5.0896564 0.79356694 -1.9573483 4.7687616 -4.219017 -3.537064 -12.771102 -4.308293 -2.9277604 2.673406 -0.6458874 -6.127724 -11.104948 -0.6366002 8.907114 3.1104064 4.885313 -5.2372537 15.328123 4.577361 -4.139308 -13.015623 3.715441 -5.6070137 4.0372243 7.635149	2beta-methyl-gibberellin A1 is an alkyl-gibberellin that is gibberellin A1 carrying an extra methyl substituent at position 2beta (3beta using gibbane skeletal numbering).
5282153	-4.3527465 8.67652 0.51305354 -3.6835601 -0.64801913 -25.778193 -3.4996858 3.7076743 9.693188 3.057492 5.575922 -12.546854 -7.6788483 15.857198 10.9534855 -2.2828963 9.124655 -5.4632993 -28.971563 14.102556 -9.741014 -16.23338 -6.4362235 -11.063444 -3.6667237 2.0042553 -0.17491499 10.943433 -3.1452315 -5.297118 -0.59578335 -0.25059906 8.64396 12.069061 13.1317625 5.3654075 -2.5368266 9.198066 4.8504553 -0.18708697 -11.142608 5.2831087 -3.4975934 -6.9164457 0.607852 -1.315912 7.925127 0.08074668 0.00047323108 23.31588 11.814275 -1.7825543 8.892932 5.437694 10.254913 4.28762 -10.778762 2.2668576 -5.796403 -1.8162111 0.21059205 -8.823427 -2.401542 4.942088 -6.9862657 0.18497077 4.5510626 6.7872763 -1.760479 -0.0786773 5.9062767 2.6496396 -8.574598 3.6998794 -3.58586 -11.674723 -21.2415 19.530863 7.8728266 11.220045 -5.2155476 -12.38144 -2.8635361 3.408928 6.1862745 -4.0511317 3.6723506 1.131309 13.94713 -7.0529003 -2.4342697 -9.118675 -3.1364336 3.4992125 1.1210177 -4.044172 7.352745 2.3739243 -5.280691 -3.2538562 5.8371267 -9.714217 -17.549738 -1.6846116 13.180379 4.966735 -2.9974594 -4.903188 2.484127 1.0117111 -10.246239 2.5803764 1.2430694 -1.6979815 17.91714 -12.217067 -1.7317024 3.2632942 11.709574 13.710023 11.549588 2.367069 -13.528133 -8.366206 12.626057 -20.442923 17.480103 12.417155 -16.7134 6.50832 1.7870903 4.1831985 -15.910789 10.828929 28.550636 10.901064 1.6263142 -6.4972544 15.865183 17.95481 -9.222731 -4.0839877 1.6192396 8.8554325 27.78128 -13.127326 -7.472908 11.224481 -14.378075 2.3847864 16.788946 -1.7062993 -19.662766 3.838456 -4.586954 8.279664 20.650179 6.833418 12.557759 -12.219283 -17.292831 1.9029125 -6.8007574 -3.44102 14.031368 -6.6308975 34.62761 10.698545 -10.948967 -6.133093 5.7520337 10.262887 12.994347 -3.8870785 -0.07759337 0.19716984 14.393409 9.556058 -7.2970347 3.9360948 -2.8555584 -1.7093941 -20.234089 -3.7502584 4.9000382 -4.621314 -4.7335305 -2.865941 1.3213137 0.54006904 12.839837 2.5740056 4.10193 6.3251176 -8.201937 3.668933 7.0864315 -0.4320176 -1.5017669 -2.2557845 0.64222777 -9.251737 6.0064774 14.193346 0.7999457 -0.3147406 -2.2365499 -0.56463134 5.2050867 8.7898655 -1.1082878 4.9780846 -5.7581916 -2.253302 3.3188457 7.630818 -3.9488652 4.011825 2.480574 -8.610912 -0.57691634 -11.094284 -7.829072 3.6640034 -8.978898 -9.367891 1.1732353 -0.31388095 5.67626 -3.4114413 4.6861377 13.338871 4.956797 -1.4966029 -6.8950796 0.9649422 6.443555 0.96473265 -10.043176 -7.089115 -2.440507 -9.124296 -8.646257 0.35906667 7.012446 -2.4311147 6.1155467 -5.425206 -5.831488 -1.3715346 5.5861483 8.846427 -2.122884 5.834914 1.098941 7.575174 4.432637 -17.570477 -1.9332554 -3.7290072 -5.7490354 -9.285729 -3.5235605 5.623567 -8.696619 -2.9894533 4.8600445 3.3759968 8.159939 4.6741514 4.7243776 -2.1535647 1.3540841 13.954872 20.872482 8.326535 2.9255142 0.2261 5.8814116 3.1342022 -8.612833 -10.180102 -1.4529037 5.8414006 12.502673 -11.551627 -1.612966 -3.5492673 17.199314 5.050282 4.7701135 -5.629389 19.394962 -3.695522 4.5385194 -14.986915 1.1070402 -8.169697 9.582641 6.2305875	Luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide] is the glycosyloxyflavone resulting from the condensation of the hydroxy group at position 7 of luteolin with the 1 position of 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid. It is a trihydroxyflavone, a glycosyloxyflavone, a dicarboxylic acid, a disaccharide derivative and a luteolin O-glucuronoside. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)].
70680357	2.5569391 7.6288786 2.580118 -13.030982 0.52186096 -10.4623165 -4.1585884 7.4059243 -8.900265 4.837198 9.223129 -14.04411 0.6736729 -3.0245697 -2.3164437 -5.2071567 -2.6960633 5.3339663 -15.758046 0.94838536 -10.727717 -7.076449 -1.4809227 -18.74636 -5.6275473 10.229986 3.4703507 13.078148 -8.425585 -8.020401 3.3046598 -8.1365795 -3.2306569 9.378664 12.270711 10.073897 -7.0787177 17.305439 -5.5879745 11.004186 -2.3675601 -13.317702 -1.8006029 -3.10443 -15.327815 -0.5574163 -3.1910505 5.835377 -1.5500534 11.826247 10.66256 6.197753 8.362228 7.7756577 7.3845716 -9.443301 4.200401 0.7523986 0.5752844 -6.398343 -3.2832017 -16.95737 5.454023 18.332369 6.3412647 1.7798539 2.4357305 -0.89136726 2.6693707 -4.0454226 -0.14752327 0.48697302 -8.512926 6.821962 -4.72975 1.3037577 -3.8491235 8.285892 2.897445 4.3327518 -11.82466 -1.5698744 0.8333037 11.235829 4.400695 -3.3077016 5.4245634 4.6081347 19.78933 -7.5252595 2.8090224 6.3115864 6.374194 -2.1764188 1.3426951 1.6140946 -0.12977752 1.8830576 3.9235294 11.269787 8.540208 6.3977475 -7.8062835 -3.0793438 -9.341579 5.3461165 -1.6866404 5.874516 4.4914055 12.548712 -9.11728 3.56437 -12.850965 -2.836739 2.5198615 -3.0268557 -4.323613 8.023084 9.039849 15.489074 16.534348 7.0051537 -9.753948 0.9439781 6.146106 -21.553322 12.10362 18.468267 -0.88355505 7.766436 18.470972 -8.111266 -7.6664543 6.6011515 10.647561 -5.756379 4.2536545 2.9824164 21.429987 -1.7458946 -10.21732 0.6653501 2.2500548 9.106031 16.647621 -23.834133 -7.0446587 14.588898 -12.776346 0.7861554 3.3243532 -1.7064869 -11.892589 6.614411 -5.8939233 2.9238358 7.5103836 14.978611 20.389809 -1.7657005 -13.673542 3.931529 -7.092271 -12.234912 10.481608 1.9778882 10.728958 11.183378 -6.329521 9.354618 2.8592885 16.0316 -2.113227 0.5036428 -5.104788 -2.484217 21.266787 11.486502 -20.045103 -22.527178 2.1663008 1.7687113 -8.452491 3.6817045 11.251491 6.99589 -2.9182217 0.83419657 9.243643 14.896884 5.149277 18.877987 -4.0779247 -3.5009966 0.5363654 2.5957663 2.7703688 9.575907 7.5266666 1.6475842 -6.7750926 -0.7335536 5.2471538 5.468183 3.63206 -10.563211 1.372683 -0.19360593 2.9376655 0.8119346 -2.9559894 -1.9582489 5.7555747 -12.112561 -1.0259187 0.6918464 -9.530094 -2.0202022 11.97407 -5.954589 -4.90686 8.424715 -6.092384 7.056881 -25.740164 3.1087365 -8.58104 2.026386 -10.696018 13.373309 0.81738985 3.3247488 -8.228726 -6.399077 4.0211678 -2.1192083 14.219392 0.26406482 -7.8063807 -0.39100528 -2.3583272 -3.5348856 5.892947 -4.575337 8.030615 6.2008157 0.34293485 -4.5194397 -7.354517 11.242488 9.82622 0.49491423 -1.1873627 6.0839553 1.7319968 -6.3661375 9.769449 -9.038059 -8.911584 -3.2345054 3.3664825 -8.1636 -2.0862315 -5.2466774 7.7758985 1.7727473 4.209585 -6.3905773 12.203248 -6.054992 -5.605988 -6.778895 -1.5174651 2.9151435 4.7656693 15.738983 -4.296657 -3.5730233 9.769407 -5.8183727 -9.107487 1.0068754 -4.267469 0.46555614 15.433726 5.8779087 -0.30743247 -0.028614491 10.77346 8.65993 12.355168 3.6793478 10.570177 -4.5635967 2.5121524 -12.381875 5.188565 -0.09926927 6.202188 6.388286	N-(2-hydroxyhexadecanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
11308763	-9.403253 9.187386 -13.355794 5.6036663 -4.1352816 -8.027796 -6.164709 -1.31706 -4.310843 5.948244 -1.7346857 -17.719997 -1.7514843 10.497195 -5.0409274 -0.84215266 4.648062 5.4588118 -18.012468 3.2113059 -11.891052 -6.243558 -5.7944837 -12.104959 -7.6285024 7.552192 -1.1501983 14.053682 -8.946336 -9.9920435 -3.774749 -6.3311596 3.5049248 13.492442 11.150607 3.977632 -9.618965 -1.0958781 -5.715909 2.1811893 2.8154361 0.7732824 -5.0039544 -3.5162947 -13.9433975 -11.004404 3.8888953 7.6801524 4.345659 9.590949 5.822542 -2.3522305 6.718411 7.400265 -0.45988247 -0.60318863 0.22587676 -2.7739327 -6.441337 -3.1844714 -1.6886843 0.6582792 0.99365056 12.334067 -5.462257 -1.1727413 10.029521 14.510583 2.9892006 -1.5280054 -2.5507076 10.258791 -13.082001 -7.523406 5.3159957 -10.740453 -13.703947 18.030396 12.589389 14.947256 1.8774095 -10.674562 3.7610865 18.625631 1.8500124 -1.3141767 8.467449 -2.4918115 19.86988 -11.947368 -1.9719174 -6.20845 1.6892688 4.1377797 -10.86837 12.82723 2.1135502 1.435917 -3.6536636 -2.0693016 -4.055687 -8.673339 -17.565506 -1.6200072 17.894331 2.1738398 3.0544035 -9.060956 -2.0000558 21.427721 -10.471165 -10.437095 -16.954319 -5.053514 13.927114 -3.9423633 7.780524 0.02578304 10.348332 14.112973 6.271545 -2.6848407 -17.929995 -7.1241455 17.876585 -21.254446 27.063004 6.761126 2.455152 18.30919 17.925623 -13.223233 -13.576357 13.38272 22.117172 3.113627 9.459613 1.4373906 12.020848 14.884191 -6.193778 -7.6600294 -0.48294243 15.785175 20.686165 -2.5821586 -5.885503 12.580198 -12.939115 -2.0536814 4.6731257 -4.0572963 -31.225992 1.8021235 -1.4668024 -6.506193 19.026957 4.505461 12.880733 -16.31378 -10.213392 6.760269 -24.130497 -6.57503 6.8488417 -8.588758 21.379747 15.803991 -10.843822 -11.712509 -4.9676704 11.836778 11.349427 -4.5495315 -0.23030095 -11.546416 8.188926 18.506254 -9.254881 1.2135041 2.3194518 1.7722061 -8.444189 -11.101129 13.63189 -10.359399 -5.06259 11.915849 13.263082 0.21903335 15.398462 11.400358 7.8709903 -5.630347 -7.307303 5.656747 5.3980827 5.200654 0.9869752 0.5568688 -2.2316604 -15.351766 9.821993 15.68592 2.0709224 5.331539 3.210288 -9.348879 1.860028 4.8219223 6.8590207 6.383946 8.025287 -2.568327 13.419846 6.861709 1.0373726 -0.6830455 -6.961875 -3.928812 9.600411 -21.233458 -8.733624 -2.9592786 -22.82588 -9.810325 3.163764 -8.727274 -6.304628 -3.3112423 -0.19483054 9.322704 3.648998 -4.0955834 0.95130754 -0.12426332 9.376898 -1.6483082 4.3826075 -3.807792 1.2901077 -10.726958 -5.638515 1.2439594 -5.0535526 -8.975238 5.983892 -2.1540616 -2.5680873 1.831896 19.631716 9.570008 -6.171242 6.291642 -9.101232 9.799855 13.575989 -14.721334 -3.1715117 -7.137621 -5.617977 -10.78412 -20.224138 2.064792 -10.603457 0.5741842 0.84653825 2.4780788 10.619403 7.2656865 0.55268836 -10.299961 -2.3811414 12.64461 12.247062 -10.246879 4.163837 3.2546203 -2.4619756 -14.917183 -25.81917 -9.647897 -12.543392 9.417425 16.315567 -10.3240185 -3.0936484 1.4331086 20.310587 0.3477463 2.94744 -8.344912 21.01533 -5.58033 1.0656332 -11.63143 9.127351 -3.3176143 -4.292039 8.293859	Phakellistatin 14 is a homodetic cyclic peptide isolated from a marine sponge Phakellia sp. It exhibits cytotoxic activity against murine P388 lymphocytic leukemia cells and moderate cancer cell growth inhibitory activity against a panel of human cancer cells. It has a role as a metabolite. It is a homodetic cyclic peptide, a sulfoxide, a carboxylic ester and a macrocycle.
53239739	-0.20341852 23.59609 3.4099474 -41.40803 2.665514 -45.396767 -5.240401 20.569782 -12.265046 6.8121896 14.5395565 -32.66428 -3.037461 -14.271417 -7.7621 -22.12705 2.1895547 -5.92644 -38.75538 24.016323 -35.650368 -31.603518 -24.007463 -37.63095 -18.69354 16.793121 26.1742 21.341629 -17.428936 -34.081093 3.6392245 -15.638751 3.2317605 36.155952 22.950014 20.710087 -5.16067 28.31516 0.88332367 40.04617 -19.138508 -5.279084 -6.783333 -0.78390944 -45.909966 -1.5051436 0.4561115 13.206338 -12.414141 35.796417 26.43452 11.564699 9.746055 19.936153 29.24385 -5.328412 22.965979 10.273757 -4.994268 -15.358185 0.07742938 -20.663404 33.057205 20.905094 -24.967848 16.904867 21.945988 12.786429 1.7728751 2.2620063 4.418614 29.078148 -37.704773 5.0802574 -19.038128 -4.960884 -28.975983 3.7710116 7.4371 30.051422 -41.90076 -27.462881 -16.816555 30.27914 26.502327 -18.54896 5.8510647 23.129303 34.90215 -4.425753 -7.2331142 2.1809404 -5.95525 25.025023 -5.299208 4.210838 6.6909547 -5.3547955 -15.544935 11.724041 16.541569 8.3181715 -27.620861 -18.68047 4.547343 -11.409386 -16.970722 -2.3947358 -3.7938879 35.493385 -32.697903 -14.137663 -24.590797 7.8976955 16.288662 -18.619814 4.706474 24.706099 12.316502 32.365574 22.549334 -2.4409106 -26.01597 -2.74782 20.443819 -43.27412 53.205627 46.60302 -10.096539 21.538523 45.46722 4.480396 -32.25358 39.696003 39.05431 -10.674818 -7.7887816 -4.2787547 63.231693 6.5956917 -8.916642 -14.861228 14.203544 32.57841 44.695713 -50.181156 -13.529941 34.59685 -38.842983 1.3242273 17.410664 -0.8602261 -20.495005 14.035838 -7.525606 -1.0520556 41.120476 24.455574 42.60013 -19.638664 -52.592308 0.014807204 -26.346039 -29.57187 12.255003 -33.043957 59.413162 20.318386 -26.69744 2.7030733 -10.326663 23.657557 15.856333 3.7300127 -2.4433415 -17.763914 51.36732 47.55264 -49.1098 -52.806572 25.079763 -6.276645 -23.252018 19.1217 29.480423 15.010116 -7.4667096 3.01676 15.35699 27.53273 40.294838 31.551966 8.645074 -18.54461 -15.111595 5.8706384 14.727986 17.96283 9.681767 -6.3335238 -18.947239 -17.361795 14.001615 30.919556 -3.2756722 -11.4831705 20.233831 18.83982 17.999043 25.540102 9.3674555 1.0158466 0.7638757 -10.238976 10.478458 20.967115 -35.1045 -5.189069 16.684862 0.6147189 5.356603 13.943063 -22.280972 15.068432 -41.42656 -1.0942674 -13.636431 13.873283 -29.00239 21.695868 -2.4929762 6.399703 -37.066357 -16.485584 14.166064 15.259931 28.712107 0.84997576 -9.660089 4.0300326 15.101638 1.3633474 -7.8205366 -5.3942895 15.910357 -15.880743 -0.6666224 -7.2505693 -22.315653 11.637663 41.55438 15.063213 -3.2217069 17.807001 -12.3595 5.117804 36.39883 -22.095942 5.937606 -8.508289 4.015791 -31.931267 -6.433922 2.934631 9.785548 1.6451299 15.973974 19.90447 33.87823 -17.945936 -12.130671 4.811548 16.798744 19.592766 41.218307 -1.334321 -9.489837 -3.6930425 -11.532251 -1.8580596 -24.212585 2.1919847 0.8262137 7.910696 34.372536 -5.4871774 -1.503813 2.526961 21.790247 -11.100441 47.958294 -11.336263 34.22914 -14.220944 -6.8830028 -43.59438 6.4518843 0.89248574 23.73984 17.842371	Gly-Hle-Ala-Gly-Ala(thiazol-4-yl)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
52925126	7.7671814 16.33686 4.3159695 -11.113925 3.268696 -12.013643 -10.006236 8.009223 -13.014374 10.957906 19.85049 -13.1762085 6.210413 -0.36340907 -0.22843993 -6.2572846 4.6662354 13.255355 -23.145012 3.0624669 -6.750657 -4.3885527 -0.12306465 -21.45005 -9.597641 11.688503 0.35478693 21.648596 -11.383813 -11.935635 1.2046211 -9.056131 -5.86938 9.96413 22.495882 12.299673 -4.9229827 23.747282 -2.521649 9.252026 -0.6964169 -17.556694 -5.020767 -7.1234436 -20.288212 2.9647827 -1.7463881 5.4845433 -3.3953176 9.744182 16.923077 8.867389 13.518734 11.0109825 8.516308 -15.091459 0.27503714 -1.369264 -1.3319541 -10.237343 -2.0194454 -19.917562 2.7944243 26.70306 8.661233 2.5546286 2.3115354 -3.4345233 11.110609 -10.174414 4.332115 -1.8090667 -11.830794 9.351338 -3.7347946 6.053301 -7.3598647 17.27286 6.981751 5.553423 -10.985179 -0.5020517 2.9471319 17.405664 2.916207 -0.97806805 5.0748677 4.7376914 25.845192 -15.989037 4.013584 8.50601 14.645069 -5.037718 -4.6894155 -2.2569818 4.241754 -1.8087795 11.066897 12.123462 11.873043 8.468269 -10.765783 -2.5207734 -17.460554 9.34226 3.7293446 0.27986693 8.970423 19.305119 -11.311939 4.9789886 -20.991453 -5.758357 1.9449198 2.8972433 -12.238144 9.652818 14.133982 17.278221 27.178307 4.120136 -6.606219 0.54839987 14.520661 -36.5465 20.169264 26.482124 -3.2241564 20.375713 22.285065 -14.897792 -9.647586 10.171177 18.473211 -6.8076215 8.41947 3.864651 26.05034 6.8676925 -9.30115 0.9470029 2.8453906 9.260388 22.086784 -31.260965 -8.572154 25.33091 -19.425474 1.035394 4.609761 -0.029236093 -17.935457 4.5895605 -8.626733 7.6798973 8.329845 22.427465 31.130033 -5.5596766 -21.59005 7.3359966 -11.011973 -12.5158415 18.040373 0.97836363 11.433079 19.223362 -10.048835 13.453982 7.9284263 17.360308 -1.3312011 2.8362901 -3.3051777 0.051561773 28.8241 7.394816 -17.983507 -17.815773 0.6031256 4.4980555 -9.133568 -0.41561136 16.129843 8.406143 -3.726453 -1.7174966 10.234685 13.844146 4.9829226 26.216877 -0.5909149 -3.7167203 1.5105793 7.798722 7.6458974 10.564251 8.974085 4.59078 -9.932367 -0.21293151 7.7436514 4.564232 8.092415 -10.32388 0.4581774 -5.101387 2.646434 0.55451125 -9.5821905 0.91478264 11.238165 -18.345894 1.9449416 -3.2059586 -4.566486 -7.365516 18.111185 -7.138303 -8.639175 14.553452 -11.087256 9.469167 -35.487957 5.382034 -15.228983 -2.2824602 -10.01955 11.538814 6.744536 6.478592 -6.7670183 -10.877838 4.1088395 1.4237748 24.924166 -3.354746 -13.457432 -6.043512 -2.5268013 -3.1325614 6.3485303 -5.914506 5.62687 7.4721203 -0.10725032 -3.1236346 -6.3605666 20.967817 14.083237 0.21554038 -0.9620996 2.2613056 6.811266 -7.1652727 14.652433 -14.973571 -15.343586 -8.499456 7.401354 -10.1349325 -3.601685 -9.585888 12.9149885 0.17408447 8.061587 -9.622778 15.718376 -6.8478036 -10.619228 -4.0392 3.0974207 0.93532103 2.3964932 27.776733 -5.462279 -7.7509646 15.646006 -7.422015 -8.703395 2.176384 -9.762407 -1.3350631 17.591282 10.615438 4.420676 -9.139229 12.567251 11.28186 12.741029 3.4224677 12.1663 -3.0186484 10.976043 -8.703081 5.14398 2.169677 3.7477336 8.30553	1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and arachidonoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a tautomer of a 1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.
86289888	-0.38086858 7.536533 -1.5276154 -4.6317253 0.25714967 -13.127494 -3.962279 4.769656 -0.017608285 2.615724 2.9265177 -7.6400466 -1.7726867 6.4592514 2.6603937 -1.1753304 3.5984478 0.09755559 -17.551306 8.3925295 -8.2887335 -9.241208 -2.6428387 -9.736717 -5.3311777 0.40251526 0.5448279 11.769427 -3.324683 -7.226169 -0.2884013 -3.8466568 0.49961925 7.0722957 10.046496 5.352214 -1.4461685 10.683194 -3.0632079 3.9995365 -5.85777 1.8036125 0.20934314 -3.4155502 -6.8417206 -3.6345127 2.6662304 1.7420747 0.4967778 10.898669 8.406318 -0.6538219 6.368986 2.9307098 5.1700573 -4.43224 -1.1544286 -0.33351862 -4.0140805 -1.595445 -1.0177305 -6.27476 2.269027 10.098264 -3.4294488 2.450282 1.3965764 1.8730559 2.3241847 -2.4482663 -0.76036894 5.9841275 -8.447986 4.654521 -2.5933897 -1.5681849 -10.81638 9.366392 4.2549715 10.361437 -7.3629675 -3.7800097 0.5628806 5.7015567 0.9171351 -5.8887796 4.455035 0.26267597 11.917154 -3.9661107 -2.366596 -0.7005055 0.38436598 2.5823102 -0.83094716 0.70099956 0.8523909 -1.2500956 -3.391955 -1.5229592 2.4801812 -1.7168617 -8.90778 -5.337369 3.6417599 2.7561026 -2.065463 -5.1474547 -1.0251138 7.211483 -4.932265 -3.2549987 -5.555937 -0.5117818 9.040087 -6.354967 2.322406 5.742219 6.108121 8.662745 6.7159815 1.4036299 -9.911043 -2.0363598 6.5952806 -15.257088 12.806314 10.159784 -5.395993 4.286651 9.971557 -1.6318703 -12.822673 8.918477 12.791554 1.4269962 -0.25630477 -3.3586974 11.223516 9.024666 -6.980036 -1.0010846 -1.6218201 6.307863 16.329704 -11.430633 -4.243003 9.320883 -10.4239435 3.8170493 7.719521 -0.16139632 -15.122083 3.5252345 -1.400446 2.3363733 11.503644 6.778482 11.889202 -7.670844 -11.498392 1.4686337 -6.152963 -6.035369 3.9037685 -4.9282403 16.972034 8.624867 -7.9404173 0.16805436 1.632218 7.0700703 4.7217765 0.25458747 0.23029064 -3.0392137 10.882914 7.706396 -8.153314 -8.046205 5.402535 -1.2491602 -8.5080595 0.75339895 7.147572 0.2975852 -6.971081 0.63334 2.7042515 4.4074426 10.133378 6.771077 -0.38217926 -1.6396765 -2.983832 1.931273 5.4833493 2.5203733 1.5130565 0.75619036 -2.5731947 -5.484617 5.3126483 7.7586727 2.9670954 -0.74854356 2.2360408 -1.0252426 5.2047215 6.186727 0.45546722 2.3180237 -2.1166358 -4.63176 2.3730993 2.9463105 -4.4910088 -0.4074469 3.205764 -4.9394393 -1.0061255 -1.5058926 -5.2204733 3.2288735 -14.025849 -1.723014 -4.2473307 2.0809493 0.21887071 2.7031093 3.0450835 6.344097 -0.28623196 -2.618198 -0.26004386 0.25978267 8.09556 0.24088061 -5.428498 -2.905433 -0.90961766 -3.123598 -1.5472791 -0.7181336 4.9599237 -1.7354368 0.95284706 -1.7617136 -6.1338944 1.0623662 7.465132 4.6246576 -1.4245179 1.5697343 -2.7116396 2.0287006 6.06768 -10.747146 -0.77691567 -0.855904 -2.3854039 -4.358135 -3.9191763 -1.0566219 -1.5625836 -0.28836393 2.1125443 -1.4315743 6.30988 -0.6121813 0.8117296 -3.0175016 1.7155463 6.317841 12.824258 2.9452007 0.9991004 -2.4206502 1.110774 -2.407262 -6.9306645 -6.4658623 -2.2924216 4.775624 6.1063337 -5.5752115 0.12753215 -3.0586627 8.09876 -0.721831 5.715262 -1.2713356 13.199702 -5.679335 0.7575699 -12.67378 0.6802638 -1.4253174 4.0186677 6.7370605	Ibha#16 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#16 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from an icas#16, a bhas#16 and a (3R,9R)-3,9-dihydroxydecanoic acid.
3136	-2.919459 3.0973363 -2.6442509 -1.3943079 -2.0562308 -3.697009 -4.6668983 -0.5527198 -0.528834 0.37989637 5.1247206 -5.0760193 0.9352901 9.133654 2.8057058 -1.5182533 2.7566516 2.3245325 -7.627599 3.4861653 -0.4796735 -1.422687 1.1528997 -2.57687 -0.67085254 -2.3442736 -2.3426557 6.542407 -1.4408257 -3.1458268 0.11151433 -0.4027136 1.4631855 2.7900746 1.3094404 4.3178935 -0.4092617 0.46185845 0.71324414 -1.3889598 0.7255211 2.3355281 -0.50720036 -5.65864 0.7796088 -4.964455 4.7409573 -4.3389883 0.96671975 1.5272477 5.3166065 -1.579995 1.6341002 3.942645 -2.1556256 0.50297564 -2.3544695 -4.292648 -2.9213023 -1.0039313 -2.508038 0.33561298 -3.9156322 2.6188588 -1.3236341 -0.43188038 0.8680775 2.6052241 -0.88819426 4.641814 0.9544976 1.1259718 -1.2763535 0.28246528 -0.61829835 -2.2128072 -5.728801 7.5065336 5.636211 8.081176 -0.6337025 -3.0718503 0.70224595 1.6041107 -0.62228274 -0.35765886 -0.24364027 -4.417995 7.4255953 -3.066958 -2.3555071 -3.2420502 0.6077398 0.80431926 0.4368146 2.3464832 1.8544242 0.5477569 -0.78367424 -0.30173334 -2.22117 -4.6124015 -4.9143753 -2.6649387 3.5324392 1.3151354 0.72137654 -5.605771 0.7121765 1.5421052 -2.5015385 -3.8716266 -4.7638736 -1.6019484 4.654649 -0.48962337 1.6286521 -0.2593544 1.4134088 2.3675 2.7291374 -0.89697564 -3.3413973 -0.057308406 5.9802046 -5.462334 5.089613 1.8008255 -1.2820328 1.778465 3.7978683 -0.20797318 -5.7954397 0.9369439 6.674455 2.9257188 -0.20634206 -1.0735083 1.2751682 6.6507053 -3.371017 -0.7742332 -4.4740467 1.6409464 6.059619 -4.1936893 -2.5160682 0.1535403 -3.56821 0.89248514 6.300409 -2.8170059 -11.010193 3.1198015 -0.5075476 0.6028064 3.402213 0.17573644 -0.015895754 -6.274146 -1.9856231 1.4187022 -3.343208 -0.65394396 5.305447 -2.6877537 6.8978424 4.3776546 -2.5778258 -2.7662852 1.1981524 0.21837765 3.0299444 -1.3251227 0.82130015 -2.8669424 3.7151096 1.2284714 -2.513618 1.5060778 3.6295807 -0.36905032 -3.7531085 -2.819749 1.7451274 -1.7757002 -6.153061 5.2241144 -0.8010366 -0.8648113 1.1344185 -0.27574763 1.8239772 -2.304755 -3.9499304 -2.1784782 3.3067303 -2.8663397 0.033510387 0.3228313 0.78973687 -5.9065614 1.4718499 3.0815566 1.551502 2.401307 -0.5750945 -2.5675576 4.071787 1.109925 -0.2459557 6.096628 1.6420531 1.7053902 2.8883846 0.21666124 -0.6572364 3.8082318 0.3189795 -0.9817955 2.0422697 -6.0836287 -1.9878179 -0.44428724 -5.150418 -0.49821097 6.383806 -2.1633399 1.2311794 -4.575434 2.8075814 6.815151 1.9559634 -3.230588 -0.29531837 0.04343224 -1.9693153 -0.75868976 1.0019609 -1.8743258 -1.592703 -5.0426126 -3.9760103 -0.6783875 -0.15583892 -3.0610957 3.9212708 -1.3403718 -2.0856884 -0.32863656 1.1123697 2.8455977 3.899334 -2.1232135 -1.0789015 -0.09904969 1.7869159 -2.8150456 1.5316384 -3.4644458 -1.4408027 -4.527328 -4.934245 2.8532665 -2.477871 -0.24341238 -0.22759703 1.7942128 -0.6535384 2.3930025 1.6297071 -2.426297 1.5815412 6.423973 6.117102 -1.4673436 3.6776953 2.9997566 1.7258401 -1.9739969 -7.975213 -5.0431223 -5.9413896 6.0423083 4.597975 -2.8266413 2.778606 -0.05614969 4.4876227 -0.33860132 -0.13651836 1.3467638 5.634051 -2.6781833 1.6026133 -3.8304715 1.2252936 0.2611833 0.34904265 6.5869336	2,3-dimethoxynaphthalene-1,4-dione is a naphthoquinone that is 1,4-naphthoquinone bearing two methoxy substituents at positions 2 and 3. Redox-cycling agent that induces intracellular superoxide anion formation and, depending on the concentration, induces cell proliferation, apoptosis or necrosis. Used to study the role of ROS in cell toxicity, apoptosis, and necrosis. It derives from a 1,4-naphthoquinone.
15698821	6.1067815 5.5543256 -1.8039916 -5.789606 -6.6840086 -4.77657 -4.1071143 -1.1237065 0.73870987 8.525533 9.350491 -12.583929 -2.856448 13.667828 2.173986 -0.6926073 11.280266 -4.2311363 -9.728946 4.7150054 -8.093593 -10.864552 -8.684145 -2.1605766 -9.90158 3.9185174 -0.12995605 19.18933 -1.7931675 -7.59847 2.7751904 1.4521312 -3.736261 7.649294 13.948264 1.1258714 -3.5241857 5.3378487 -7.8093743 1.534782 -5.95195 0.029567555 12.926203 -5.47986 -6.0279026 -3.0912633 2.3257294 -0.04004155 -1.4980925 6.423167 6.00434 -4.391696 4.451895 1.4118991 1.9195197 8.213199 1.6859394 7.8116083 -1.3424712 -2.981356 5.4955535 -11.630124 -1.3120743 14.740975 -2.4191206 -2.0851614 4.3765693 4.974065 1.7748864 -5.2580786 -6.3010335 2.6654313 -9.664074 -2.3972974 4.4886413 -5.4009733 -0.11985451 13.576709 5.4092817 5.682159 -3.4689493 -0.564579 -2.5952363 9.934295 4.3128595 -6.792684 5.0327506 -4.681161 18.20093 -5.7674284 4.5126047 -2.8879204 -4.25699 0.1201032 -1.3375078 8.382492 -1.6230195 5.585975 -6.255178 0.1934811 2.7904935 -10.48674 -7.935068 1.7393732 4.105103 6.597473 -8.680398 -6.997742 -4.7902603 11.172634 -10.40657 4.5308175 1.1259131 -2.0832176 6.97131 -6.0520983 -1.4481362 -1.6138682 6.1663423 12.658153 5.3481197 6.0707145 -5.3396945 -0.87708384 8.087516 -14.567158 11.577319 6.6410055 -4.3364973 9.359944 6.6184855 -0.6467111 -12.102129 2.2431629 9.787701 3.3413796 4.872558 5.6358957 14.699167 6.890949 -10.971314 0.89071655 1.042176 6.6146617 1.706778 -10.823109 -9.619003 6.296757 -5.4930134 -0.91797394 -6.7998967 -5.2132463 -10.116098 5.854197 4.826117 -3.83311 4.281329 6.804861 9.788164 -4.090887 -4.4318075 2.744915 -7.4947734 -7.3615184 -12.739822 0.13100374 10.052167 2.3738694 -5.252872 -2.8209414 0.2364448 8.696676 -0.65666485 2.48418 -5.076643 -6.030254 -0.23326501 10.377637 -7.104239 -2.5749092 -2.9663277 6.272597 -7.69963 0.49984893 7.490586 2.4309464 -4.2030606 4.1535735 3.1534219 6.1267667 8.337936 8.811672 5.2778 -8.922392 4.4503565 0.64544743 9.23392 0.9567673 3.1127505 3.7714188 3.4018564 2.8000658 7.39717 10.755736 4.1568513 3.4532442 6.669517 -1.4802055 2.8756306 6.306617 -0.019896127 -2.5750604 -8.04943 -8.600922 1.9447098 1.636569 0.17316228 -2.3410578 2.378734 2.7497761 4.841804 -6.2371674 -6.2955117 0.8150799 -3.3767755 -8.78803 -3.2461805 2.7330065 -1.0627973 8.067201 0.5191165 0.77222896 2.8241584 -4.686155 4.2045426 2.156108 5.920851 -0.16254532 -2.3162267 -10.48178 -8.261902 0.6029111 -5.0420313 2.8739946 -5.8217945 0.23897052 -1.1033678 5.908069 -4.553792 -4.7754736 3.0674238 1.9361267 -2.4727297 2.6500647 -0.6835803 7.6579876 5.9736676 -2.7245288 1.0510025 1.863737 -8.084138 1.6490101 -6.0139213 2.834453 -2.875677 -3.4067788 3.3118565 -1.4718837 6.044277 -3.496746 0.23629518 -4.2622066 -5.030429 10.9401455 9.509258 0.46063557 -1.077265 2.1243472 -1.8485723 -8.380966 -13.636452 -2.8152692 -1.6785816 1.0091447 3.1341798 -6.581748 -13.318052 -0.42997202 12.033816 5.7926598 6.491617 -0.3899752 15.393959 0.61736166 -6.133506 -16.985594 1.0439243 -2.4813337 2.0276003 7.296748	Lanost-8-ene-3beta,30-diol is a tetracyclic triterpenoid that is lanost-8-ene carrying two hydroxy substituents at positions 3beta and 30. It has a role as a human metabolite. It is a 3beta-sterol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.
121225505	-1.1279403 9.677341 -4.670131 -3.369173 -4.4788294 -11.943034 -8.244965 3.869632 0.2420466 6.7695017 4.0195413 -7.33257 2.5434706 11.481613 2.7428482 -2.1668305 7.927112 0.60943353 -16.556713 6.6659474 -4.5961943 -10.932472 -5.391054 -8.856771 -4.851973 0.15801291 1.9483888 13.92307 -3.3144815 -7.248908 -0.43337208 -3.9527302 2.669797 7.208029 6.252791 4.4162216 0.7730753 5.4852986 -1.6113405 2.6716118 -5.6344085 5.7335353 5.1609297 -5.641676 -4.0429134 -8.44727 5.0990224 -2.0870874 -1.4960523 8.5874195 11.660033 -1.5828576 4.8221955 4.1755247 2.9124303 1.424182 -3.1637099 -4.166582 -3.1017628 0.65823376 -1.2400738 -4.2968435 -5.275423 6.7221327 -4.322438 3.0670729 3.8552806 6.2044244 2.6095164 1.6671075 1.771148 4.825481 -6.7430477 2.078582 -0.69450843 -5.1080503 -11.336093 11.926014 6.466649 9.363354 -3.488676 -5.86418 2.8234653 3.412167 1.8171644 -4.8452716 3.0062335 -1.3413572 12.988916 -6.868058 -2.0138912 -2.1363697 0.5403629 3.5762055 -4.329486 1.4415153 5.244007 -0.52425605 -4.3793554 -3.9134145 2.5058618 -9.027571 -12.821051 -4.174912 5.702979 1.7726684 -0.33088344 -7.3744054 -1.7496506 4.211806 -4.2903414 -2.054594 -5.6210814 -4.796239 8.309681 -5.3940907 2.3025262 1.7479725 5.9079776 6.6460276 2.8829262 -0.40091917 -7.1681004 -6.1431985 8.026991 -12.956415 13.232675 7.6200476 -2.563291 7.2688136 9.000126 3.0348985 -11.1121 5.2494206 16.019087 5.6566215 1.6315134 0.7891424 10.575046 11.152165 -3.1759012 -0.14427477 -4.414978 5.9059877 12.509232 -10.927031 -3.8820655 5.6143417 -8.7845745 1.5010939 7.5693517 -3.7865977 -16.81524 2.4063659 -0.44774756 0.007904887 13.493749 5.5346737 6.095372 -9.635274 -11.547492 3.65219 -4.53534 -5.309948 1.5544204 -5.12768 18.871502 7.4724827 -9.840264 -3.6950626 1.2987696 4.563639 8.355481 2.100861 -1.8828281 -4.6790795 7.494028 7.4261065 -4.4012804 2.4353535 4.3239336 -0.5121331 -13.433038 -2.9940135 2.8754156 -2.6951509 -6.7391505 3.7169335 1.9452937 0.88254696 7.491669 4.3725243 4.7363634 -0.53060853 -3.5387187 0.07520044 7.8300495 -0.43600762 1.0632713 2.02668 -4.143584 -10.362808 2.6238356 9.996994 1.372647 1.6573503 3.3947763 -2.9032192 7.338096 6.110028 2.1700983 4.0304036 3.6052396 -3.7130327 2.9235222 3.4111683 -3.7106893 -0.12498155 3.3543534 -2.8037863 1.5670624 -7.575972 -7.639726 5.361181 -10.527879 -3.1360602 2.914258 0.8239861 -1.508289 -3.2698274 6.176279 8.1429205 2.8700383 -4.4451923 -1.0740101 1.8152059 3.100067 -1.6673957 -2.8532927 -4.6726565 -3.3733048 -4.835444 -7.0386496 0.7122787 1.763715 -6.9471245 3.124489 -0.097844504 -4.43548 -3.9424622 7.469669 6.194456 -3.8945804 1.460951 -2.2847164 1.8734331 6.377549 -7.5502295 -0.26436546 -2.0044277 -3.5936632 -6.877507 -4.7468734 -0.30819955 -7.7344923 -0.8242374 1.1998109 0.7363384 1.7745942 2.525772 0.12419282 -1.1488241 2.0564024 10.223918 10.059228 -2.2532825 0.5615288 1.4468417 0.5329411 -1.3162501 -13.647318 -5.290117 -3.311957 5.8544545 5.3290534 -6.117391 -0.350789 -1.4907155 8.6956 1.476114 3.343563 -0.7377016 12.671419 -0.25399703 0.8252449 -11.034417 6.9640803 -3.8560376 1.2412528 8.943117	11beta,13-dihydrolactucopicrin 15-oxalate is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydrolactucopicrin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid, a member of phenols and a sesquiterpene lactone. It derives from a 4-hydroxyphenylacetic acid, a lactucin and an oxalic acid.
7505	-1.0522218 2.2889078 -0.7959235 -0.48201668 0.7413032 -2.4328313 -4.7499323 -0.06371397 -2.2347414 0.96982014 1.146508 -0.5567654 0.86553735 1.5801693 0.10732874 -1.708889 1.887349 1.1649097 -4.774928 1.7442125 0.40658048 1.25143 -0.3147078 -2.4677293 -0.27829906 -1.012477 -1.0582405 1.9206749 -0.21528432 -2.6709776 -0.35354513 -0.29428053 0.6046938 0.95178485 0.7876383 0.6402691 2.0810993 0.820298 0.7253127 -1.8048279 -1.3170054 0.66280466 0.7784093 -1.4999473 -2.4294355 -1.7098887 2.979972 -1.313779 -0.9059924 -0.39660007 4.1435027 0.9568514 0.9505001 1.3713558 -3.37317 -0.93671393 -0.6398383 -2.322329 -2.3851767 -0.5938293 -0.4766996 0.176463 0.031098032 1.5256381 0.12756865 1.9565111 -0.7425916 -0.8015774 -1.4909639 2.4664397 -0.20211405 2.5867167 -1.2925855 0.25949803 -2.4500995 0.53868884 -1.0600865 1.1422734 1.9046937 3.3062582 1.6619685 -0.82067037 0.03664477 2.4192955 -2.775292 -1.5336897 1.9007542 -2.1745484 3.008317 0.69290483 -0.9575652 -4.9426117 -0.7827541 0.5972424 1.0706931 0.35061568 -0.07517544 -0.30123317 -3.2000382 0.8775407 -0.08741677 -0.404458 -0.8664567 -0.7747119 0.0060964897 1.5434599 1.0779501 -1.1660007 0.30669087 0.76819694 -0.06808379 -2.2997496 -1.4263964 -2.3112314 2.504198 -1.4731716 1.662644 1.6317049 -0.103852846 1.9372046 0.26689085 -2.1987789 -0.96019995 -0.005816266 3.6008563 -2.1365821 1.5911295 1.4258143 1.1031822 0.19821823 1.78844 -0.8830235 -2.6925983 0.35399437 2.4855762 0.9120945 -1.6241065 -3.1265514 -0.95669323 1.5583644 -0.3610723 0.7586005 2.0433667 1.0494496 3.951462 -2.4415445 -2.0359657 0.63128924 -3.321563 0.3913896 3.8239448 -3.413236 -3.528561 1.6823994 0.14721367 0.32112405 -0.49788824 -0.23326737 -0.634506 -2.2383177 0.6454756 -0.63016444 -0.8630747 0.15891899 1.7032316 -1.1857405 4.682453 1.6136082 0.073450774 -2.5658355 -1.7349291 -1.1745979 3.6562872 -2.1579957 2.6525402 -2.827721 2.299092 -1.7515055 -4.4326506 -1.1262643 3.3974962 0.54182816 -0.63141716 -0.894415 1.5461125 0.9194083 -3.6881862 0.74659157 -0.6485534 -0.04464083 4.1394796 -1.7483846 -1.7268071 -1.901193 -2.31345 -1.5037112 1.1448263 0.5071129 1.1322306 -0.5659662 1.9453218 -3.6042674 0.86642694 0.010480866 0.59200025 -0.34097445 0.019656904 -1.0046684 2.8603292 0.46848053 -0.3888662 4.745776 0.63734156 0.81933594 3.2469997 1.1901401 -1.7031946 2.7760851 0.66933286 -0.8103142 2.1211138 -3.4696357 -1.7782193 -2.4547849 -2.2013996 1.7715875 2.139784 -1.3336086 0.7965374 0.032986972 -0.34414375 4.4759226 0.5605247 0.39569062 -1.4194199 0.085165605 -2.718323 0.20694003 0.55590373 -0.74537325 0.9094374 -2.9287271 -0.8664272 -0.012571463 -0.9148621 -1.0820639 1.6159565 -1.0470909 -2.8348832 2.2099912 -0.035600215 2.7333794 3.7134326 -0.6519083 -1.585795 0.18510503 1.8093183 -2.7044911 0.9134469 -2.8138714 -2.1041086 -0.33237827 -3.0396173 -0.10610698 -1.655469 -1.8483368 0.032226518 1.5325078 0.7213934 0.9367883 1.6808939 -1.1129513 1.111552 5.592855 5.09066 -1.9470555 1.6330166 4.5746455 -0.48358214 -0.78684634 -3.6282356 -4.521236 -4.341323 2.425582 0.9054991 0.0027136542 1.7950591 -1.3551308 1.3502489 -0.04161591 1.5864781 2.204982 3.137221 -0.6931453 0.9431754 -2.3096893 0.059969254 1.5842674 1.4208 2.4228165	Benzonitrile is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group. It is a member of benzenes and a nitrile.
91858350	-3.5081818 6.1298184 1.1584857 0.58744913 1.0719857 -24.395967 1.9583703 0.79717886 10.883945 4.6161766 2.2076993 -6.542839 -10.192307 6.2699366 7.87175 -5.1172004 2.8849208 -7.8775897 -22.998516 12.579333 -10.470072 -13.773026 -8.57739 -6.2813773 -6.9307575 1.0370109 1.9045289 5.992029 -3.2499282 -3.5128255 -1.0414186 -0.069294244 2.62026 12.511165 13.628661 3.6744606 -5.7242355 10.25365 1.622606 -0.65433526 -9.559651 3.8295553 0.5840464 3.824823 -5.3584404 -0.19273768 2.374134 3.142971 -3.6305156 20.776962 5.955834 1.3337569 11.614346 4.262549 11.335765 4.928473 -7.614562 9.909957 -4.547064 -3.824941 6.9607224 -6.84548 0.8139182 4.3104124 -10.113387 0.95370364 4.9104137 5.478613 0.9863348 -5.255683 3.2440827 2.122335 -7.5168557 2.5916212 -1.3975174 -9.748882 -17.46517 12.909654 3.6789541 6.878684 -5.511879 -9.196684 -4.970273 5.1605306 4.5295644 -3.7887707 2.2264931 4.458803 8.180428 -1.9297945 -0.28396517 -2.157103 -4.670791 5.325518 -1.3074327 -4.0909233 12.137245 -0.6876776 -1.1471772 -1.3327271 3.1183224 -0.06631872 -14.993316 1.4553297 9.823724 3.193215 -4.8761125 -0.7042036 2.5612712 3.3597033 -13.937802 5.7928257 5.436322 -3.4673193 11.749098 -8.052404 -2.29955 6.825603 7.6488543 12.69913 10.820446 3.2493672 -12.022564 -9.514967 8.986076 -15.118005 17.272305 5.1646028 -11.503658 8.039798 0.9693998 2.4889853 -8.874275 15.967399 18.474714 2.9308302 8.362127 -5.3261137 14.069599 12.315444 -9.201911 -1.6529629 3.9965978 3.1368573 23.10348 -6.1039143 -9.817052 14.924032 -9.544812 0.5539173 10.515617 -0.89284945 -3.0508046 -0.42273888 0.30008382 6.3607473 17.564896 5.5150523 16.670029 -3.377855 -15.746613 1.1881818 -9.944148 3.104965 4.677296 -4.090167 26.328384 5.644766 -12.782259 -3.0732908 10.075966 10.195445 9.389456 -1.329625 -3.2240417 2.6449072 14.647133 14.475636 -3.566848 -1.9521949 -9.222654 6.730766 -11.047142 0.8741296 2.1816459 0.36169273 2.9246693 -6.6146364 5.358578 -0.3143667 8.955205 7.0426865 6.464805 8.233155 -0.05353426 3.2275984 7.064907 1.7110212 0.5209437 -0.25976482 -2.1548512 -6.4457545 9.46354 15.229957 4.9827704 2.1679888 -1.2646499 2.9498105 2.1514022 10.755936 -1.0830107 -1.5336312 -7.6494646 -2.2549386 -0.8501684 7.128457 -1.9779574 -2.8247766 1.6662855 -6.5341163 -5.438855 -2.3470812 -4.549743 9.667113 -2.9120467 -12.318812 -7.351691 6.5841756 5.164962 5.227274 0.2420963 7.181546 1.9944837 3.9602137 -2.3568861 1.5469265 10.990158 -0.028708978 -14.833206 -6.0462923 -3.1913712 -2.7190323 -2.8006787 0.19429176 4.3770537 2.0140653 6.2874465 -8.405068 -4.563903 -3.6663105 3.1912239 4.826189 -5.085289 5.8697205 2.5168147 6.895338 1.783941 -14.124153 -4.447 3.8433602 -5.2879133 -6.231143 4.543218 1.5415568 0.08600962 -7.3007426 6.0935564 6.1902604 7.9268346 1.193514 1.246397 -0.4728077 0.83826756 5.834518 16.151785 10.911363 -1.0373346 -7.4408126 8.604565 3.5506897 -2.8280466 -3.1649656 2.268618 3.5660837 13.893744 -11.536686 -1.7651207 -3.7410202 14.549612 4.3917956 9.937679 -10.081043 17.749474 -2.9014375 1.2157934 -14.030385 -2.9184191 -4.8053946 11.60141 3.653257	HP_dp02_0005 is a heparin disaccharide that is 2-N-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 2-O-sulfo-alpha-L-idopyranuronic acid. Sequence: IdoA(2-OSO3)-GlcNSO3. It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide. It derives from a HP_dp02_0003.
44558873	0.65178657 5.4828157 -6.535978 -4.0546455 -2.4575262 -9.682932 -6.649057 2.5961847 -4.2351527 8.709276 4.0577846 -6.4470882 1.9995381 5.9323425 -0.111763075 -6.835808 4.584565 -0.50794387 -9.243618 7.3057504 -4.2837973 -6.2332273 -8.069676 -8.761827 -4.900253 0.40723294 1.0333418 7.6586385 -5.661118 -11.163909 -3.129298 -2.028074 3.6863658 9.717358 4.1859336 6.4326234 0.24232 1.0195408 -0.6132128 5.5562596 -5.3791857 5.5817447 2.895927 3.8906205 -6.826941 -1.090354 11.867575 -9.169925 -5.2588453 -4.7087355 12.850309 0.24547622 8.564529 5.7898107 4.2757597 2.341748 -1.6252075 -4.743842 -4.763727 -3.1736658 6.200629 -8.518079 0.39484158 7.5947437 -7.3080635 5.744658 1.2911952 1.9471817 -4.6316648 4.6815834 2.8949244 8.567447 -15.621625 -6.3499503 -7.1825786 -4.04408 -16.254747 1.8315268 7.530986 9.873092 -1.2646295 -8.298701 0.262742 6.667118 -1.816916 1.1377105 4.796504 5.835223 12.756765 -2.4614382 -11.459211 -5.301103 -0.24209422 9.926217 -6.971657 5.15365 5.3606215 -1.9031289 -4.7536173 1.7174352 5.889673 -8.716301 -8.764914 -3.708626 2.960787 -3.9229355 -1.3499329 -4.6609426 -0.70020586 11.338391 -2.0086303 -4.222946 -15.815193 -5.557489 6.470187 -1.1347706 8.196768 0.9909909 2.1426392 8.426217 6.6407056 -11.279947 -4.875219 -0.4894495 9.482312 -11.9043865 18.705627 7.4970503 3.1079936 9.526397 8.97681 1.4982321 -14.210232 10.193678 13.818689 -0.08787035 0.84022623 -2.7933884 9.344923 6.359371 -5.494442 -0.70012885 1.4966274 4.982253 17.18717 -9.49397 -4.061721 11.634392 -9.301178 1.189718 8.678097 -5.3045483 -12.730045 1.2468146 0.5866432 -3.0465634 6.9637733 3.2626898 7.5518374 -11.334549 -7.040102 0.46551794 -15.610985 -1.6036391 1.7816857 -10.41123 21.658318 8.6969185 -4.152955 -4.0238047 0.7245969 -1.745209 14.326532 3.0920196 3.2886937 -5.7008567 10.408699 10.354626 -3.4696264 -0.10622987 8.220664 -0.31716084 -3.4948316 -7.733618 3.5142026 -5.87239 -8.80714 5.842744 -0.2642425 -1.1722031 20.248978 -0.32408082 4.211895 -2.2899973 -6.548982 -0.6271452 2.6885936 -0.76557744 0.39419672 -2.9402008 -2.7484386 -14.94859 3.8922322 8.634147 -0.40557727 1.7641965 5.3465896 -5.7748322 10.016762 2.6286077 5.4801345 4.6028523 6.143443 9.335333 6.9142656 9.260417 -6.8315406 3.1006808 1.3633296 -1.2206094 7.635332 -9.6533985 -7.111912 -3.4227893 -15.8153715 -3.4410436 6.210409 -4.4078817 -4.397291 -2.5407877 4.154145 7.6820045 -1.0092597 -3.4673772 -0.33748698 1.9228104 -1.5223675 -4.1318707 0.96594846 -0.96791 5.101605 -9.45404 -4.073378 -3.648919 0.40489843 -3.1625197 7.956416 0.6946088 -3.6586077 1.9631736 7.8020964 12.722067 2.5604966 0.27149728 -5.295234 5.725907 5.6793375 -5.383126 2.451597 -9.092835 -1.3233169 -6.040228 -11.280675 -2.4135334 -4.00271 -2.5221674 -1.9075533 10.77691 5.6741796 4.3778157 -1.224818 1.6319468 9.874818 12.956388 8.455583 -7.9537745 2.7703238 2.7133708 -7.3844075 -1.9857031 -7.5164814 -4.244259 -7.3051815 2.8553164 5.0485787 -3.9472108 6.0841494 1.0654545 0.74493104 -0.82576984 11.606887 -2.0877464 8.460331 -3.3649912 2.9209511 -14.257504 -1.3204653 9.217262 5.114721 3.798203	Ceftazidime(1-) is a cephalosporin carboxylic acid anion formed by proton loss from the carboxy group of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It is a conjugate base of a ceftazidime.
70697732	4.301259 6.288738 -1.2850901 -3.7378979 -2.194725 -6.020985 -3.1589427 3.3104048 -3.7161906 5.7642603 6.2237535 -6.4837017 2.293995 2.2126772 -0.55281067 -2.823338 4.0227194 4.254819 -10.265632 2.463405 -4.0042667 -5.24528 -1.7244611 -10.717304 -3.9098268 5.1850276 1.4966526 10.835749 -4.8222837 -5.182437 -0.24134697 -3.3853962 0.8945099 7.1049476 9.42603 5.4223685 -3.893542 9.494732 -2.532324 4.7718062 -1.7068776 -5.729634 2.036705 -1.8903693 -6.898095 -0.45047492 0.39028487 0.6633887 -1.8108549 4.5266304 7.444857 2.4243414 5.795656 5.873996 2.0768194 -3.0558448 -0.09861549 -1.2607948 0.0092708245 -2.9307256 -0.44633016 -7.7222233 -2.9691043 10.742179 2.808582 0.2791382 0.2620165 2.9226303 1.406329 -3.6457322 1.328522 0.601174 -3.8576164 2.4052799 0.28731424 -1.2194742 -3.511346 8.36986 3.838284 2.7648342 -5.046907 -3.0583546 0.80378765 8.338619 2.164529 -1.9929396 0.6852548 -1.3904837 11.556869 -8.279559 2.7532136 3.2128553 3.9246173 -0.598523 -1.6321632 0.27451378 0.70328575 -0.72984505 1.6268065 4.5610876 3.9748101 -1.1124371 -7.630931 -1.3711772 -1.9490385 4.9616 -0.45035216 0.517508 1.5824225 7.623979 -4.964026 3.481366 -5.8126817 -3.5098515 2.9423096 -2.4163525 -1.9419001 3.195938 7.158738 10.077289 9.852751 2.1044385 -4.323507 -1.4830232 6.7313323 -13.523091 8.505198 9.320965 -2.2575865 7.354781 9.874092 -4.685806 -6.4504747 3.5247102 10.805169 -1.0166116 5.8886743 2.8159528 10.524129 5.669858 -5.3025393 0.9417163 0.17925626 6.3247466 8.9355135 -10.698169 -7.2486606 9.237866 -6.551264 0.87938964 2.4122438 -1.4839599 -9.798131 2.7398527 -3.4973004 0.9082323 6.0972986 7.274183 10.180211 -3.527912 -9.829605 4.215149 -5.4119306 -5.3099737 4.411352 -0.9885684 7.5876055 9.0523 -5.2256913 2.8071382 0.43181288 7.6491213 0.6023573 0.8619553 -2.031283 -0.5144365 9.997997 5.4910035 -7.791025 -4.755948 1.3250566 0.45026505 -7.034924 0.30873162 5.542052 1.5376564 -3.3797438 0.08423826 3.8198497 6.2833138 2.6323843 10.680983 0.6734546 -1.3965582 -0.9024751 4.303836 5.3309326 3.94529 4.1444006 2.1906374 -2.313636 -2.9366894 4.111783 3.8695776 2.6747744 -3.340455 1.1202767 -2.7263355 1.8176095 0.4315775 -1.7666878 2.0229728 5.3719277 -7.369096 3.966181 -0.78504294 -3.9032009 -3.1615171 5.235948 -3.0914645 -1.5306597 2.7925942 -4.273008 4.057391 -14.117842 0.5788969 -3.659583 -0.9718588 -5.1385846 3.965572 2.0849113 1.8398795 -0.785081 -2.6817048 -0.68179417 -0.042780213 7.5451136 -0.57767946 -3.825288 -2.9824157 -2.7504401 -5.701792 -0.98067594 -1.2156781 0.7347545 2.5629585 2.3681345 -0.77904654 -3.1423686 4.5596714 6.9106307 0.7930144 -1.7418383 2.7332265 1.1102128 -1.8852692 7.8847685 -6.8957033 -5.4918323 -3.8119 -0.5489693 -5.4689083 -3.9791224 -2.6377404 -0.3476488 -0.61148673 3.7987833 -5.0016346 6.968935 -1.5639063 -2.9380698 -2.6616306 0.38322562 5.9884887 0.34312844 8.153085 -1.8141054 -1.6971995 5.1269093 -5.8135414 -9.017331 -0.86616325 -3.6464138 -0.14176881 6.9107733 0.39407492 -0.8641786 -1.2142801 9.039564 6.9352612 5.0370226 0.48460728 7.751231 -0.017716601 1.991204 -7.2676873 5.9404297 -1.5009313 3.5524218 5.6293006	3,5-dihydroxy-2-(1'-oxo-3'-hexadecenyl)-2-cyclohexene-1-one is a polyketide that consists of cyclohex-2-en-1-one substituted by hydroxy groups at positions 3 and 5 and a hexadec-3-enoyl group at position 2 (the 3E stereoisomer). It is isolated form the leaves of Virola sebifera an exhibits cytotoxic activity against human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a polyketide, an enol and an enone.
441477	-0.78033525 3.386322 1.202956 0.8800749 0.4997779 -8.928266 -0.10097872 -0.74295604 4.7474203 2.1841807 -0.8733147 -3.2696471 -4.275043 3.0489652 1.3257102 -0.39245296 2.0152755 -3.471715 -10.768877 4.7102566 -2.3224938 -6.46933 -4.541651 -2.1544588 -3.594729 1.9503642 0.07805039 2.0321403 0.45665076 -2.2319314 0.94281983 -0.29190862 1.9876981 4.233034 7.4449058 -0.44514364 -3.6032834 3.7481284 0.7086907 0.23122558 -5.3630314 1.2834548 -0.39106777 1.0778276 -1.6451194 0.30864716 -0.6324203 2.8944056 -0.935526 8.463261 2.1179326 -1.2869773 3.8518944 -0.019069888 5.4159493 0.67726064 -2.0220203 3.8504326 -1.6265897 -1.6237488 1.5260353 -3.022751 0.8851482 2.5594559 -2.5079594 -0.5529661 1.5109288 2.9784038 -1.723256 -3.1459222 0.9864627 3.0641541 -3.9457922 1.0534425 0.5873546 -3.0955079 -5.773482 4.8654566 -0.325214 0.84379894 -3.1994443 -3.4014163 -2.4083734 1.3573812 1.8120859 -0.78772134 4.138683 0.9582687 3.3725185 -1.6275672 -0.22816421 -0.7043089 -0.66402936 1.2273355 -0.7307942 -1.8788998 3.2959337 1.3381977 -0.3956797 -1.1041096 4.4479756 0.05026381 -5.7155266 0.32586893 5.0285544 1.2578843 0.43689042 2.101247 0.8758381 1.3046383 -2.935032 2.3763578 2.1207006 -1.3672123 6.8163176 -4.6158137 -1.2316867 1.7821406 4.1434746 3.6418488 3.701201 0.63051575 -6.24722 -1.3173454 1.814461 -7.104045 6.562716 3.0526302 -5.5913424 3.0998545 0.54344475 1.8879517 -4.2686806 6.229214 9.553787 1.1990988 2.8400166 -1.0241495 5.956376 5.028715 -2.9509132 0.23789592 2.3388455 1.6815438 9.208599 -1.6087685 -4.253626 7.112987 -5.495647 1.2764235 4.4710336 1.4370993 -3.4461179 1.3988407 -0.55623615 3.0267124 8.380108 3.6734138 7.45948 -2.1884508 -6.581824 0.1646739 -3.5339384 -0.38139617 2.296618 -1.3098644 12.076508 2.7501826 -3.25882 -0.38335884 2.990731 4.3606734 3.636761 -1.6075844 -1.051134 0.80708766 5.0178885 4.4580355 -0.8526462 -0.6041691 -5.0133495 0.7172523 -4.282331 -1.090748 1.1057022 -1.5797701 2.4436483 -4.7032313 2.1444867 -0.8848111 3.0162833 2.183301 0.81217265 2.8984833 -0.40146372 4.1100936 0.43273342 0.7243623 0.8748594 0.45174927 0.34696114 -1.1418575 2.6067514 4.6109324 2.726592 -0.5057726 -1.2440102 0.25122073 0.19281608 3.1008863 1.0365623 0.06168309 -3.1361184 -1.0564215 -2.1630669 3.7196157 -0.5108647 0.613662 2.074916 -3.3660321 -1.0725032 -1.8462129 0.16166292 4.8566604 -1.9578059 -4.902561 -4.7960315 -0.4470036 1.8637328 1.5372593 0.15314965 1.1467583 1.3203112 2.081239 -1.6940814 0.40791965 4.8302326 -0.11821891 -4.853263 -2.2234902 -2.3485937 -1.7105831 -1.0707971 0.35206014 3.164897 1.0554652 0.41943443 -2.7721958 -0.7026449 -0.8761966 1.4171768 1.3172381 -3.3222682 3.46463 3.5251887 4.024407 0.03869126 -6.820132 -2.6111145 1.7338638 -3.496599 -2.3669326 0.9123471 -0.21470703 1.1381695 -2.11946 3.9803693 2.270266 3.7222161 0.017815765 0.18708523 0.77247995 0.012352057 -0.49742216 6.1454487 6.344329 0.245394 -2.9868894 2.6260712 2.9542837 1.1255413 -2.2260618 1.08318 -0.3300743 3.8363364 -4.395828 -2.5893726 -1.3322778 4.7544346 1.8525686 1.6441458 -3.374163 7.3068156 -0.36353675 1.5865963 -6.219243 -0.0612261 -1.0354873 2.7180126 1.7646451	Chitosan is an aminoglycan consisting of beta-(1->4)-linked D-glucosamine residues. It has a role as a plant activator and a Saccharomyces cerevisiae metabolite. It is an aminoglycan and an exopolysaccharide. It is a conjugate base of a cationic chitosan.
53239707	-4.708388 11.354996 6.1761675 -0.8245302 0.87043047 -32.012135 3.7928336 -1.4802136 19.577864 6.9001527 -1.3312409 -8.095664 -16.292341 12.085204 8.587955 -3.8585727 9.141599 -14.123528 -39.000557 18.05481 -9.464872 -24.436453 -17.609808 -7.4707184 -14.601883 3.929462 3.4225576 9.746741 2.9906933 -9.430674 4.045652 -2.7348292 4.6717157 14.091814 27.956394 -0.42256898 -8.486998 16.112328 3.3416216 0.013972528 -18.08285 6.112399 -3.4550498 1.533561 -4.5805526 -0.15091121 -1.7289873 11.220746 -1.2642852 34.010498 11.167075 -5.087383 16.348633 1.3821874 24.733126 0.8632414 -6.832928 15.921592 -6.1505604 -3.0427265 6.8675656 -11.744255 1.4459037 8.9256115 -9.784118 -0.39650154 6.872481 7.348965 -1.6856374 -12.79048 1.0185542 7.302254 -16.481682 7.2656145 0.450652 -11.053586 -27.284224 18.183653 -1.2347672 3.9977782 -15.137591 -11.290183 -8.52296 4.779547 8.713711 -3.5005953 14.606106 3.5924225 12.300787 -5.6059036 -2.1803656 -0.68750596 -1.0196803 4.984604 -2.8357654 -7.867949 13.357892 5.3295283 0.867089 -6.2604995 15.562379 -1.9691714 -21.83577 -0.5412486 15.731393 7.1359997 -1.8563241 2.628431 2.4493427 7.3481236 -12.119488 10.3696165 6.98205 -3.5317538 23.40972 -15.788526 -6.5948815 8.420599 16.574911 12.693064 15.001798 5.5591583 -18.18551 -6.032943 10.139353 -31.39297 25.97979 12.480594 -20.68453 12.740432 -0.48112833 6.5477333 -19.816341 26.40786 34.2071 7.433012 8.427318 -5.803028 24.303488 22.215014 -13.580761 -0.21418771 6.1074224 6.467795 34.71614 -10.941165 -12.857958 25.570812 -20.748568 3.474586 14.299987 6.757313 -15.362856 6.4622083 -0.31575975 8.925041 29.645653 15.443492 31.17447 -7.547617 -29.03057 2.2756941 -13.507439 -0.6524346 9.179696 -3.9119349 44.96772 12.334063 -17.440271 -0.623912 13.076535 18.565289 12.601469 -3.3289359 -5.3216224 1.2081429 19.620934 19.811417 -4.7783585 -2.728772 -17.84041 3.5631473 -15.954646 0.06965768 1.2688065 -6.714398 4.92285 -12.987372 5.554068 -1.7276461 10.400495 8.679072 4.0315123 11.050082 1.7700703 11.517109 2.7757387 1.5240259 3.4781094 3.6776226 2.158586 -2.0777285 8.9308 21.715569 8.562852 -1.2632532 -4.21283 1.3105712 -0.48644304 12.885811 3.4627967 -4.1271887 -12.538792 -6.450064 -8.737846 13.310067 -2.8428679 0.8708171 7.2311087 -10.158463 -3.8243816 -2.3076816 -0.44485438 15.319196 -6.4171104 -15.923665 -15.511036 4.662729 7.839133 7.2431993 0.4656585 4.1012783 4.784076 3.0323296 -4.4698434 1.8601679 17.364565 -1.4043671 -22.232967 -10.058803 -5.9475384 -2.4271264 -1.6334636 -3.3799155 13.745669 4.404279 2.844082 -11.310849 -4.0451307 -4.2740035 5.6897655 5.325868 -10.954537 9.934386 11.022848 13.71821 0.13429026 -23.461033 -10.398255 6.931236 -12.365915 -9.63567 3.8663135 -1.7336295 3.025777 -6.207918 11.444432 8.505351 16.061779 -2.8048027 1.8186641 0.27704707 1.5818882 1.3334578 24.348572 22.361044 -2.496172 -10.758009 11.457048 10.488951 0.55531275 -5.080989 3.7071147 0.83222294 15.597942 -14.300953 -9.9178915 -7.0522246 19.819029 5.9113145 6.968553 -9.619913 27.791296 -2.77305 6.504493 -23.765976 -3.7772293 -6.468583 12.936656 5.898218	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Galp is a branched amino tetrasaccharide consisting of beta-D-galactose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
9864	-0.22689474 0.22482863 -0.8097738 0.7975664 -0.6673034 0.5471498 -0.90266824 -0.5987017 0.04663704 0.24017978 0.054249756 -0.1758945 0.890285 -0.6051346 -0.62097615 -1.1785522 0.8802848 -0.18702348 -2.6976326 1.0663693 0.783695 0.551201 -0.6016289 -0.66717035 -1.0109472 0.12746044 -0.7987804 0.53983724 0.31346107 -1.9163582 -0.14690019 0.038119756 0.20239298 1.3534757 2.0512943 -1.0759633 0.077636704 0.012642592 1.6179663 -1.4624317 -0.32268733 -0.22018453 -0.23764734 -0.63882416 -1.3714894 -0.23190828 0.5256243 -0.077682346 -0.45327693 -0.5459905 1.1817197 0.5322803 0.0387446 0.5849485 -0.9718379 -0.029440433 0.21781802 -0.9394151 -0.1925393 -1.0212268 -0.7137632 -0.19470039 0.30786216 1.065551 -0.43599722 1.1584519 0.6380655 -0.008549744 -0.5812367 0.9599395 0.19320089 1.1679214 -1.2442048 -0.5624884 -1.9886551 0.7358566 -0.51285326 0.19242357 0.46997562 1.632492 -0.15220125 -0.04257563 -0.68719167 2.7409313 -0.5889381 -0.69249076 0.5165436 -0.55223083 1.1394548 0.39175463 -0.8345056 -1.8303398 -0.8251922 -0.023935638 0.5519032 -0.08074747 0.96284354 -0.8730477 -0.1828142 0.53396064 1.4983016 0.41765854 0.38773322 0.29404676 -0.6656351 0.36299703 1.271682 0.44744942 -0.7555726 0.7124599 -0.080657154 0.21508187 -0.10785515 -0.5293492 0.3388313 0.3181899 0.07564322 0.47416106 0.5523681 0.82352227 0.0074523687 -1.2981044 0.049834184 0.38403288 -0.1414608 -0.3278762 0.80143166 0.53677404 0.20556754 0.29398772 0.8896779 -1.3588493 -0.6267427 0.47512463 0.7010369 -0.3282154 -0.19029273 -0.49858588 0.54923517 0.06453732 0.49132627 0.6230842 1.382909 -0.0617071 0.83170253 -0.45638022 -2.2680526 1.2800444 -1.0851882 -0.29801118 0.3615864 -0.5380175 0.40796912 0.4606086 -0.011895999 0.87549883 -0.28127727 0.77555144 -0.91559696 0.423199 0.2274077 -0.52610344 0.24465638 1.1070356 0.01982183 -1.6889236 1.8199692 1.0534093 0.1886502 -0.35670483 -1.25655 0.13736513 1.0303037 -0.7572572 1.0979606 -0.7266312 0.81937486 -0.60955834 -1.100001 -0.7035357 0.2053095 -0.049560588 0.8040233 -0.59299725 -0.000930354 0.8602917 -0.9884486 0.18185192 0.6412218 0.43420774 1.7242717 0.47015175 -0.663022 -0.48243478 0.14300178 0.22720921 0.39282697 0.5752777 1.7295458 -0.23025712 0.89016163 -0.46415642 0.9191432 -0.48553532 0.32044876 -0.7883727 -0.6160913 -0.3828603 -0.18718089 -0.2850309 -0.13393366 1.6541829 0.2411128 -0.15078665 1.6798252 0.73349464 -0.67816925 2.2088313 1.0334945 1.2222861 1.2813933 -0.9329343 0.07432267 -0.47301483 -0.84420717 1.1481618 -0.87886876 -1.0811688 0.09389818 1.2186267 -0.059002936 1.8850808 -0.4259023 0.84983295 -0.47371715 0.60825753 -0.011443555 0.54559827 0.05408956 -0.24901895 0.97814846 -1.5307455 -0.15453191 0.34821224 -0.73477453 -0.27198815 0.8326208 -0.8274982 -1.189368 0.21547927 -0.13070315 -0.16139555 2.2185302 0.793334 0.34910893 0.8111493 0.23505498 -1.6122969 0.47012 -0.7135209 -0.91459715 0.5250626 -0.7913175 -0.70214415 0.73594433 -0.9691262 1.3135618 0.81744015 1.0898072 -0.5816983 -0.44362614 0.095300235 0.3574893 2.0540476 1.6442374 -1.1212714 0.59541374 1.5518992 0.07218504 -1.011498 -0.6810837 -1.6786002 -1.9625151 -0.047689617 0.9164047 -0.3218312 -0.6729295 -0.25718528 -0.13790798 0.3013121 0.8942351 0.3774534 0.81462157 -0.26422 0.5765238 -1.0104194 -0.036926158 1.1611197 0.5992583 0.44837022	Cyanamide is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an amino group. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a nitrile and a one-carbon compound. It is a conjugate acid of a cyanamide(2-).
23579931	6.0032372 7.3484106 0.25661415 -1.7366688 -3.1051636 -11.829038 -3.9310548 -1.6340506 7.697298 8.1752615 5.650275 -6.5635014 -5.9426517 13.175676 3.0666869 0.3404082 12.824692 -5.156962 -17.045746 10.872208 -7.475791 -11.994749 -11.940907 -1.6663692 -11.740303 2.1381762 0.76380837 15.495841 0.66146183 -6.530165 2.2676287 2.803481 0.3346244 8.324478 17.286936 -1.2942334 -3.585209 7.6514845 -3.131158 -0.69728065 -10.739352 3.585 9.852042 0.35069373 -1.0464364 -1.934739 2.953849 0.7954557 -2.9527094 13.123596 7.278785 -5.7140636 8.070333 -1.9177095 7.5043125 6.925851 -1.6022562 9.685433 -3.6084921 0.22763282 7.161696 -7.785182 -3.2060235 11.130469 -5.7886457 -2.5181718 2.5881507 5.8708262 2.004328 -7.03609 -5.1806903 3.9853816 -6.1882763 1.0675943 5.4714284 -8.383576 -7.835697 14.06316 3.108612 5.087334 -6.211228 -5.3175864 -2.520647 8.033595 4.0223436 -7.4318366 7.905906 -3.2116897 13.835508 -7.2892118 4.92987 -2.4280407 -4.5708027 3.2102723 -3.3071432 2.6387677 0.6692368 1.9947641 -3.545333 -3.1111073 3.6143758 -9.581978 -13.114265 0.72796863 10.338443 6.230604 -7.5573516 -7.398774 -5.6659155 9.25996 -10.989465 5.319618 9.552516 -1.1605825 13.065164 -9.477911 -2.2421315 0.61019397 9.046071 9.175023 6.3523498 4.1494184 -9.258704 -4.864251 9.921509 -17.705658 14.731414 5.9110518 -9.071055 10.859765 2.5289683 3.0973117 -12.941442 8.456648 15.864332 4.592004 9.106389 2.5081391 11.295887 12.523072 -9.112091 0.8699508 2.9391077 5.62838 8.4194565 -4.025949 -9.5650215 12.179833 -8.577927 1.538513 1.127436 0.7346443 -8.196464 2.264378 3.6526282 0.8394742 12.340703 6.832667 12.673069 -4.9944305 -13.334409 1.4153304 -10.934309 -2.9445055 -8.537677 -3.6190107 19.617569 4.212433 -7.320424 -2.9950554 2.0295591 6.412071 4.423991 -0.5977912 -3.8641691 -1.3624845 3.4185674 11.245292 -2.4025893 3.9378216 -7.3374724 7.1073174 -9.915474 0.19395141 4.9529777 -2.2061887 1.6268281 -4.821283 3.306265 1.3505912 9.242179 7.8833165 5.891117 -2.8295598 2.2178462 5.925847 5.8241296 0.27277192 2.297659 4.297837 5.012905 0.67806625 7.7713623 11.17392 7.9229746 6.2411137 1.005536 0.05171115 0.18837793 9.385332 1.0163515 -2.58315 -8.464808 -6.3509545 0.055141345 5.9387293 1.0843883 -4.787717 -0.6528909 -1.3615327 4.2022734 -7.483242 -3.2921417 3.9116209 0.84707844 -11.499959 -6.949921 0.6456805 2.6917758 6.27269 -0.9438891 -1.143785 6.971495 1.16123 -0.53391486 4.071124 8.3447075 1.2901485 -5.5463 -9.3727665 -7.2938013 -4.3794146 -4.5777154 1.6661737 -2.275193 0.29213473 0.5373477 2.7574356 -2.704512 -5.76222 3.416642 2.1533654 -4.395685 3.7817175 2.8168004 11.216634 5.335699 -10.655653 -1.4299269 2.998875 -9.632438 -0.03155917 -3.0740957 0.17767808 -5.4924045 -7.163998 3.4806356 -1.5426229 8.987121 -0.47811398 -1.3002502 -0.8489339 -3.732616 6.1043224 13.943887 4.9118752 -2.2080615 -6.2862463 0.018409237 -4.8885765 -7.399645 -7.185458 1.1130983 0.9883939 3.4742172 -11.580308 -13.387672 -3.8423362 14.310383 5.0816603 1.9102464 -4.78701 18.532774 0.1851818 -0.63723963 -14.761231 0.8405632 -4.850251 4.151881 6.46674	Epiandrosterone 3-beta-D-glucoside is a sterol 3-beta-D-glucoside that has epiandrosterone as the sterol component. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative and a 17-oxo steroid. It derives from an epiandrosterone.
52921657	-2.5630746 16.194447 6.735106 -1.9367671 -0.29661402 -31.43756 1.25576 0.62614554 15.666753 5.2989564 2.4415324 -10.442361 -13.959725 13.924535 6.1154056 -1.2062709 7.2343097 -10.399491 -38.656578 18.159489 -12.547527 -22.171827 -15.336567 -8.580987 -15.119368 4.9188013 2.2883425 10.874568 1.1295611 -10.439944 3.9910471 -3.3751774 1.9451458 13.443644 26.810387 1.4898533 -7.0004 15.444364 -0.73860586 -0.7834619 -16.864689 3.6952 -5.5859513 -2.2914681 -6.6955037 0.6401511 -0.20029792 9.444335 -1.3301201 28.233355 12.888936 -3.2787173 13.820695 1.2554342 21.550539 -0.11021541 -3.3851886 13.452207 -7.796817 -5.095944 4.7875094 -13.048977 5.191543 12.600993 -7.936226 -1.1034236 7.5162487 5.831886 -0.87644136 -9.998871 1.1611981 9.164159 -14.95967 7.669608 -0.4404843 -6.88904 -23.154413 16.995832 -0.7399714 5.19495 -12.666834 -10.422545 -5.8467226 4.038848 6.2546306 -4.4187407 15.62967 5.692852 14.843182 -5.4872594 -2.0845537 -4.105633 0.30941117 2.616668 -1.5724486 -2.5128822 12.006746 4.390623 1.4858953 -3.8269029 15.394533 0.77004176 -19.10937 -3.4472604 11.691122 2.9211721 -1.8323631 5.60312 2.5272098 6.4940224 -11.536523 4.0758305 2.8572745 -3.213183 20.71263 -12.643249 -8.655408 6.423328 15.278036 10.899552 14.691238 6.092676 -21.246933 -3.9829373 8.134471 -27.002823 23.53559 15.032083 -18.091091 11.863836 1.6192917 6.5679073 -17.312637 21.502949 32.089867 4.341691 7.889443 -4.0798197 24.085815 17.613098 -11.996368 -0.45363495 4.761764 6.85584 32.801018 -12.383739 -9.993852 23.6708 -18.51986 3.831118 14.461866 5.661417 -18.299097 5.292535 -0.27011916 9.698488 26.463942 16.37297 28.142326 -8.185385 -24.0537 2.2676322 -13.707085 -2.465165 8.314167 -3.2788582 41.164906 8.896346 -13.792957 1.6805708 11.853011 18.887081 10.986374 -5.236026 -6.236217 1.2291915 21.407515 18.007334 -4.1288786 -4.3813486 -15.462888 1.7679938 -15.377961 1.2686918 4.3545256 -4.7383704 6.9105444 -10.441897 6.3023915 -0.6882044 9.986175 11.00943 3.975232 6.110136 1.9761527 10.800272 3.4675794 2.0065458 0.57650495 1.1652486 0.45053083 -0.065177724 10.489306 18.16953 11.078115 0.040031448 -5.374151 0.39644855 1.5058684 11.724852 5.953536 -4.1443977 -11.502574 -3.2792304 -9.181685 11.697215 -3.339103 3.25181 10.882498 -10.101298 -5.292336 -4.2237244 0.45587474 14.296747 -8.423976 -14.254801 -14.121299 4.460274 4.864856 6.3478417 2.2506902 5.6870995 2.5784276 3.2603009 -2.5077434 -2.4898527 16.786676 -0.56868327 -19.995745 -9.205711 -5.0808125 -3.071541 -0.9248909 -3.8840265 16.866058 4.1459765 -1.2690974 -10.319821 -2.7503011 -2.0451949 6.4102073 5.436633 -7.2042766 9.19073 9.952339 10.2207575 0.25435063 -21.63361 -9.595345 8.3231735 -9.300337 -8.046989 3.8947852 -1.2973708 4.715767 -4.761907 10.838492 4.5813446 13.192256 -4.5392804 2.4358926 1.3668394 -1.4274626 -3.8548613 24.6912 23.45101 -2.461612 -13.505199 8.967344 8.741173 2.7814772 -5.5503273 0.22321878 1.336506 16.788073 -12.278824 -8.496764 -6.6045322 17.597961 4.8797545 5.3672905 -9.317094 25.736988 -7.193119 4.655497 -21.128931 -6.4785604 -4.1967325 11.221236 6.702453	Alpha-L-Rhap-(1->4)-D-ribitol-(5-P-2)-alpha-D-Galp-(1->3)-alpha-D-Glcp is a disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a alpha-L-rhamnosyl-(1->4)-D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage. It derives from a ribitol.
138824	0.30928254 0.83879375 -0.11445398 -6.6623664 -0.7836949 -3.111455 -0.2153577 2.7442038 -3.1378675 2.2239778 1.2532077 -9.380157 -0.49755785 2.093552 -1.2652754 -3.033224 -2.2827878 -1.6309019 -4.360038 1.0163037 -6.2899256 -2.8365383 -3.162399 -6.771185 -3.228465 2.1549463 1.2011627 7.9511476 -3.665689 -3.9072251 0.9349885 -2.4077272 -3.1001716 4.313213 6.6431932 3.7109616 -3.1166613 3.6703389 -4.018388 3.301316 0.5038358 -4.617786 -0.9146135 -2.4222462 -7.2753687 -0.30993524 -0.18704021 2.723562 1.3033521 5.844355 2.2835393 0.2270265 1.7663429 2.5082557 1.8672901 -3.1447062 2.5339298 -0.45953137 0.1027987 -2.956273 -2.6588945 -7.351974 4.3847213 8.324631 0.6495142 1.998954 2.4608357 0.2735178 0.4619987 -1.5172706 -0.693465 2.0776849 -5.5496635 1.4696884 -2.650765 -0.531914 -2.1465094 5.6705074 1.5843244 2.989228 -4.211123 1.9953785 -0.74130225 3.7394447 1.866519 -2.3686779 3.7013562 0.9055653 9.7649 -2.032864 -0.90805125 1.298284 1.5660495 -1.7299376 0.0063618124 3.0196495 -1.6459641 2.2141027 -0.24133325 3.9852128 1.661198 2.9760232 -2.806254 -1.1733704 -3.0194771 2.2270062 -2.2871397 2.5460033 -0.26801753 5.112792 -4.056423 -1.467286 -6.016523 -0.7578582 -0.1511205 -1.6790749 -0.039361566 3.2003984 2.4238122 6.9781804 5.2554145 3.998236 -3.3659995 2.2928154 -0.9842479 -6.738105 5.876253 7.6210265 -1.8915474 0.49455732 8.812101 -3.4874613 -5.0262055 2.3133414 2.0003722 -1.7194095 -0.2898479 2.6330154 9.981846 -1.5086085 -5.606201 0.4950793 -0.52192855 3.5275376 4.108987 -9.502109 -2.4836133 3.5609968 -4.4387665 1.1510999 -0.60835856 -2.2391713 -6.6674213 4.8258133 0.4067984 -1.8671248 2.2601259 5.214439 6.303595 -0.057483986 -4.1145 1.195276 -2.3456483 -6.161595 0.842256 -0.04651226 3.9763377 3.9907203 -2.6574187 1.5921249 0.60637736 6.8836865 -2.0985477 1.5021594 -3.0148163 -4.17126 6.267174 5.6792727 -8.685766 -10.819433 2.2111368 0.4577585 -1.9231583 1.94351 4.3812704 3.120219 -0.6715313 2.8571782 2.5527353 6.530169 1.9492337 8.17031 -2.6629448 -2.461797 0.39899954 -0.3286848 0.5021527 3.17993 2.3054438 1.5688674 -1.8267977 0.773675 2.8204718 4.953348 0.32900882 -3.364349 1.2637291 -0.6717559 2.0894363 1.0903132 -0.55872124 -2.00975 -1.9728329 -3.867468 -2.342102 0.1745455 -2.093071 1.0572267 4.158974 -1.7004718 -2.3941693 0.9123026 -3.0619256 2.1100385 -9.898014 0.47821242 -3.3549097 2.3822482 -3.4069111 4.4885707 1.35506 1.1382955 -3.3602953 -3.2291067 4.1277294 -1.1801013 4.922592 -0.41344708 -1.1563264 -0.604799 -3.0426452 1.4163333 2.6273575 -1.6965683 3.3512866 2.3841438 -1.1003213 -1.8883865 -3.3579814 0.9873984 3.41157 0.060501814 0.935215 2.7215197 -0.06670874 -2.3328245 2.7079527 -1.9055177 -2.44019 1.3543453 0.7008056 -1.7350949 -1.6327608 0.35613632 4.538457 3.2810788 2.8405206 -0.71985346 3.6699836 -1.5237606 -0.9041535 -4.328651 -0.4704079 0.6120422 5.3444185 2.8980267 1.4396547 1.0755754 2.3652513 -2.483185 -5.384036 1.0257697 -1.6488043 1.0261401 6.002062 0.35095888 -2.5993772 -0.5202098 3.931175 2.8858855 4.633728 3.1364553 4.239805 -4.2788095 -1.9233856 -8.246555 0.55995816 0.76752317 0.97286725 2.9930253	3,7,11-trimethyldodecan-1-ol is a fatty alcohol that is 1-dodecanol substituted by methyl groups at positions 3, 7 and 11. Metabolite observed in cancer metabolism. It has a role as a human metabolite and a plant metabolite. It is an alkyl alcohol, a fatty alcohol and a primary alcohol.
16061148	2.7710557 9.607649 1.300394 -5.470592 -4.096678 -7.3611393 -7.6899123 0.8506114 -11.171194 7.881171 14.195949 -8.416251 4.4948297 3.3529804 2.245143 -2.975353 5.305297 4.8117766 -13.8756 3.9474928 -1.8347521 -2.5622318 0.68450606 -9.712055 -6.1641755 5.8180065 2.834357 12.162423 -5.542955 -7.8565006 -0.06580445 -7.142979 -5.1964345 5.301369 14.850536 8.833181 -0.2480738 9.579138 -1.0661404 6.3522477 1.3861377 -9.298578 -2.7980003 -1.8581078 -9.346741 3.5187209 0.100257754 2.8029263 -3.8681116 6.230628 9.567903 6.568712 8.0657 7.5152607 2.9759018 -4.790498 -0.75611115 2.5851219 -0.29925373 -5.4086766 0.72530395 -11.615801 0.48902273 13.854069 1.4632472 0.7483564 4.135846 0.40653872 3.5864556 -10.578164 5.4560122 -0.13132323 -5.015593 0.9462176 -1.6005704 4.1257443 -4.1198125 9.369424 5.2471676 2.982863 -4.303863 0.104494214 3.5532258 12.246705 3.6213796 -3.2223396 -1.3277042 0.00020803511 11.874379 -8.386677 2.0449562 0.9914635 8.286231 -2.6352892 -1.3840818 1.6961864 -1.4886409 1.6912992 -0.5963888 3.0855532 4.70986 0.2423588 -7.013574 -3.4027123 -6.7675743 4.1861854 -2.7868612 3.4257352 4.210445 6.896691 -4.9163637 -1.331772 -12.941777 -6.280342 -0.78460896 2.2702081 -9.460348 9.660782 7.0869427 10.345945 13.811768 1.254081 3.1279929 1.6159657 10.229413 -18.036324 10.207537 15.606082 -7.312095 10.876422 10.735665 -6.378858 -5.667821 2.7584515 9.794566 -5.7744946 2.4204998 -0.48403716 13.739475 4.311102 -3.1769645 -0.5704433 3.2885516 5.4869356 9.843779 -16.730879 -3.6432834 9.590603 -7.4595017 -0.7066844 -1.9612443 -2.7442973 -13.427934 2.9200115 -0.9796161 1.4285916 0.31306645 9.451912 15.457513 -4.2641273 -11.878661 6.365444 -0.5767495 -5.7389297 9.55833 1.7058443 4.239767 9.674196 -2.9218543 6.5628443 -0.8974864 8.844715 0.2954699 3.0582564 -1.2479573 3.839976 13.687645 5.144824 -6.9927645 -6.1571026 -0.34430063 1.8479536 -6.8032665 1.112756 9.001996 1.6410745 -4.3586206 -2.1808329 5.6800213 7.7395663 2.8739572 11.129143 1.6791093 -3.1316187 4.6458406 7.2423844 7.93458 4.501858 5.541736 2.0511384 1.1328194 3.46002 3.2121348 -0.59825736 5.319609 -4.9208527 0.22251637 -5.9097676 3.9370673 -2.96878 -1.2327679 3.043458 8.02938 -8.505096 5.05544 -2.9047348 1.48702 -8.213714 6.744439 -5.557369 -4.4780936 10.097761 -5.962266 4.711679 -17.218054 5.765069 -9.491109 -0.60608786 -5.9466166 6.646239 6.332086 1.7688854 -0.836105 -5.335379 5.0234704 -1.2175403 10.58029 -3.0112052 -10.321464 -8.048039 -3.207866 -1.2330718 2.0509129 -2.8072157 1.7150837 4.9533176 -4.191918 -0.09643333 -5.1773295 13.06132 10.942742 2.7984886 -1.4842532 3.7543833 4.385527 -6.7959485 10.774717 -2.0495558 -10.0680685 -5.0676384 6.4164267 -5.3685164 -4.375087 -4.335434 1.5065023 3.3955238 9.123669 -4.1518426 10.208417 -3.6178875 -3.8580222 -1.7257233 -2.318332 1.8023018 -0.21145773 14.44413 -1.4137814 1.4754713 8.029565 -4.829781 -8.11379 8.631704 -2.5287533 3.6611292 9.339404 8.422515 0.43595895 -4.7874694 8.951468 7.9413004 5.3480415 0.5810223 7.1709137 -3.9998024 3.4146688 -2.273425 0.8518782 1.5063003 0.9377242 2.3813317	19,20-DiHDPA is a DiHDPA obtained by formal dihydroxylation of the 19,20-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a metabolite.
26389403	-2.571021 4.5504603 -2.1701071 -1.7183005 2.200009 -9.160823 -4.148907 1.3731753 -2.4603555 3.2361996 4.061229 -5.0014343 -0.12507091 8.661163 5.4320226 1.2142074 3.311638 -0.6199765 -11.12196 4.507379 -4.9586344 -6.434771 -1.8659831 -5.848408 0.37186968 1.5999154 -0.8494566 7.326121 -1.2224071 -2.7478867 0.93388325 -2.163198 3.0002103 3.1855724 2.4811044 1.2163603 1.680798 2.4712298 -2.6585407 -1.8566263 -4.015186 4.536303 2.3287601 -4.8547344 -0.39652285 -5.862633 6.271682 -2.7571676 0.16541307 7.472873 5.970636 -0.5526818 4.3673983 0.3911333 1.5162699 0.975013 -6.933618 -2.218409 -3.7164886 0.4998814 -2.228457 -0.13850592 -1.4082705 2.7331152 -0.5277009 -0.32332674 1.1309632 2.196323 -0.5451479 -0.119289294 -0.15595114 2.9134898 -1.9866935 2.1421695 -0.18990469 -4.1117353 -7.8891964 7.7259727 5.8888097 4.6182017 0.4640587 -2.7895389 0.7373863 -1.6035929 -0.515796 -2.6596947 1.9686084 -3.8752353 8.498308 -3.1025615 -1.0462016 -6.460202 -0.7831962 1.128784 -1.2992841 1.4450034 1.0134 1.5780988 -4.6160254 -1.6890228 0.71206486 -6.143009 -7.00018 -1.271606 8.318757 2.9676743 -1.5512588 -5.777286 2.4096785 0.3225679 -4.7879953 -2.2333562 -2.3099506 -2.4914455 9.45552 -6.2945905 3.869325 -0.33067125 2.6654367 4.584033 1.7907758 1.3505006 -4.917531 -2.0576746 9.269534 -9.755508 6.05083 6.3751535 -3.0110579 3.1945403 2.4420245 2.0525808 -7.8338933 2.4304214 9.134274 4.8482776 -1.3160709 -3.6552956 3.5260084 6.5086956 -1.44886 -0.6223972 -0.05233179 4.316331 9.882962 -6.0104594 -1.1572305 3.0483868 -9.163032 1.2610315 7.6897693 -3.2941997 -11.957427 2.6657946 -2.741144 0.61113834 6.135855 0.29271117 1.5404379 -8.951996 -3.3240914 0.10613991 -1.7222687 -2.8739026 5.7550435 -0.78262275 12.109171 5.28507 -5.1745906 -5.2915096 0.39778757 2.9153209 6.1061764 -0.16555822 1.1276852 -3.6834824 3.4450393 1.2504561 -4.806221 2.3677561 2.8907368 -0.1891616 -9.45599 -3.3643122 3.2981768 -1.9891264 -4.8687067 -1.0781817 -1.1927463 0.5871763 6.275444 -1.7209545 0.39228547 0.28477794 -4.288828 -1.6662968 4.265237 -1.1522784 -1.0693176 -0.26039845 3.0642388 -8.381938 2.5822852 5.566914 3.156949 -0.21510202 -1.1981258 -1.813085 5.736817 3.0867429 -0.7057917 3.157883 0.0074666888 -2.584026 1.4614732 3.7165165 0.09218851 2.7717803 -0.7586952 -5.3740597 2.4883924 -9.836914 -5.155888 -1.9577643 -6.332767 -2.7235398 2.2597485 -1.0186948 0.34322006 -1.9727653 4.316653 8.4084425 2.8758874 -0.8533414 -4.130992 -0.4096673 -2.8088787 1.3381702 -1.9587277 -4.04675 -0.5800085 -4.1286345 -3.8107116 0.71393275 1.4933531 -1.7682744 1.7348279 -0.9619233 -2.4637053 -0.3736483 2.493109 6.918435 0.350703 2.6416898 -2.417059 1.3252096 3.4434822 -6.803256 -2.0860372 -2.5609593 -4.0635347 -1.9791427 -5.2464542 2.1500514 -7.7060566 -0.9521631 -1.1807683 0.8370333 1.6268481 4.5632043 1.8991427 -3.3699055 0.1544092 5.833851 9.270716 -2.113979 3.5294619 4.190364 1.5972052 2.1884198 -8.153638 -7.1694055 -3.9029014 7.6792617 3.7486022 -5.895711 1.4367609 -2.5200813 7.6412325 1.3876522 -0.5091743 -0.97404206 8.580554 -1.821294 1.0146397 -7.1074357 1.9137709 -4.2295628 0.29711556 4.045217	(-)-larreatricin is a lignan that consists of a 3,4-dimethyloxolane ring substituted by 4-hydroxyphenyl groups at positions 2 and 5 respectively (the 2S,3R,4S,5S-stereoisomer). Isolated from the roots of Krameria lappacea, it exhibits anti-inflammatory activity. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor, an anti-inflammatory agent and a plant metabolite. It is a lignan, a member of phenols and a member of oxolanes.
121225535	3.192224 13.464651 -9.570064 -12.411184 -5.3626986 -7.2643657 -10.840386 9.714072 -3.2297485 8.88022 7.811885 -24.489246 1.0243131 22.447638 5.2524753 -14.894263 16.658842 -0.2615842 -22.783987 5.244718 -4.8458595 -13.941305 -2.9517663 -16.831768 -7.349042 11.10133 -0.02461645 18.741304 -9.265945 -14.632223 -7.3769846 2.3169966 7.258919 18.350954 5.2614503 9.427893 -3.2034307 17.151255 2.3819342 6.49786 -5.72158 -0.2328603 0.8114543 -16.679646 -13.801278 -1.0886306 6.0127635 -6.107875 -1.7620139 10.5519285 8.671594 -1.7853655 9.515049 18.909487 7.2592783 10.724451 -0.4290348 -4.673845 -3.8528686 -2.839969 10.168587 -13.698793 -3.7050116 14.235636 -7.602524 -6.136303 4.7846856 12.661275 2.463305 0.7960026 8.410582 5.743351 -18.99469 -3.9376812 -3.0278716 -6.3789973 -6.74168 10.912355 15.10866 13.144649 0.95727223 -13.955537 -0.52854687 9.470324 4.720045 0.050139047 -3.2156742 6.8569946 9.742011 -12.16037 -10.034923 0.3738883 7.041412 -2.1796107 0.4520122 5.6454997 4.0325527 -0.016739696 -6.985318 3.3272576 3.8614254 -21.64479 -17.248865 -8.258652 -2.462628 5.2926126 1.3732969 -7.2964916 2.3347547 11.240895 -6.233888 5.419793 -16.992775 -10.176788 6.0970287 -6.7830634 7.9776325 -1.5910759 3.411795 20.687857 13.38457 -4.3788157 -10.770015 -6.211606 8.617171 -16.893929 19.8493 7.2752104 -7.599575 11.377676 11.402715 -9.08355 -15.323637 -1.5268183 25.024397 8.67739 1.8203492 5.884556 29.87484 13.765098 -15.299398 -4.4791665 -5.282689 13.50897 13.094649 -24.200237 -11.666431 7.6458473 -18.119316 7.7288756 5.5290675 -6.785726 -33.454987 1.9378084 -7.2408557 1.1246583 16.9625 17.605799 17.094875 -16.022549 -13.76777 5.7987747 -6.1919904 -12.619523 5.996205 -7.278496 17.909052 10.967682 -2.6610174 3.6727884 -0.33357406 1.8610485 10.46593 0.4113223 1.2644956 -6.4877005 17.232777 10.896252 -5.782321 0.41540673 11.722824 -6.009071 -15.058866 -5.993437 17.870817 -0.90326023 -21.993435 11.977007 7.4686227 8.160973 26.173466 12.537151 -0.64570266 -6.6543922 -5.2067947 0.79736215 8.552173 -1.5409535 6.8817263 -6.3205376 -9.7944765 -6.336361 4.556545 13.129997 -12.166548 -4.6548653 2.623579 -4.1299376 11.906067 6.805928 -1.6125835 22.145336 9.207178 -6.0337234 20.823473 -1.0075892 -7.4422636 -0.92713714 8.457358 1.3205452 4.1955314 -9.473178 -17.706333 8.748391 -23.236057 -2.228611 9.266581 -4.224138 2.0192413 -6.4621677 4.27183 11.79553 -2.7793708 -23.519156 2.8391888 6.985207 17.101273 -0.17482817 1.74796 -5.4998245 6.008059 -2.622375 -13.215331 2.9117136 -3.4375188 -13.043377 7.955914 4.875343 -4.841596 -1.5665708 15.945983 8.222809 -5.1483474 5.1602726 -3.8749921 5.070363 21.592419 -8.251842 -1.5399282 -21.42998 0.98282254 -18.270945 -10.456564 10.016782 -9.375736 9.623634 3.829353 -4.949081 1.8861678 -4.871393 -8.005238 9.272793 17.536726 18.462437 12.545061 -0.80005074 -1.0828997 5.7277927 -6.1056933 -10.0630045 -17.039198 -3.3142016 0.12337835 -1.3718225 8.210644 -5.208857 0.36511177 -2.0443468 17.55766 -7.553056 13.06417 -2.8587246 18.560795 -3.9898038 0.16150065 -17.277458 8.570859 5.423543 11.380926 13.417135	12,18-didecarboxysirohaem is a heme that consists of sirohaem lacking the two carboxy groups at positions 12 and 18. It has a role as a bacterial metabolite. It is a conjugate acid of a 12,18-didecarboxysiroheme(6-).
14206109	-2.8738148 2.8895903 -1.8332416 1.0884173 1.8993597 -3.1358778 -5.512234 -0.066106535 -2.6984587 2.5782897 3.9535697 -4.6333795 3.3456774 5.9033737 3.9366324 -1.050186 3.271991 1.9497033 -8.703298 5.1628923 -0.9483094 0.98117596 -0.20437586 -4.1970205 -0.9167836 -1.0575371 -1.6364733 5.212354 -3.202571 -3.143176 -1.2508054 -0.0066881403 1.6362845 2.2969298 1.2348396 1.5173383 0.3750913 3.272562 0.3167135 -0.80971354 -0.16884705 1.0608066 -1.0747093 -1.746378 -1.2730687 -3.9527109 4.8901362 -2.91748 -1.541652 1.475375 4.6929317 -0.9566399 2.5986032 2.2287107 -0.6308689 -2.3771896 -2.8186235 -3.8227074 -3.8279834 -1.3034365 -2.0915718 -0.464608 -0.804065 2.8325155 -0.28145263 0.5455695 -2.604319 -0.38493648 -0.09257494 1.8260409 0.045678202 1.641478 -1.9792082 1.0188793 -1.5526775 -0.08413261 -4.491186 2.6890576 4.607513 6.9909186 1.7689365 -1.1424277 -0.47607124 3.482855 -3.1598163 -0.712411 2.0853715 -2.028819 5.0117126 -1.4447689 -1.0915239 -1.0203463 -0.8664117 0.55018514 1.0430222 0.65252495 0.5224018 -1.5584266 -2.5373752 -0.0034507662 -2.0888224 -0.97530204 -4.1311154 -1.3192365 2.8494287 1.5171018 3.8903944 -5.9609494 0.097590014 3.6910582 -2.0261607 -2.3856273 -3.8463385 -1.5951415 4.1774235 -2.1854553 3.1699936 0.4302019 0.21434446 4.0518417 2.7027001 -1.5771005 -2.9686759 -0.5456728 5.793634 -5.1031284 4.4479413 3.1759038 0.76980543 4.8061275 5.137525 -2.34238 -4.4536185 2.372913 3.9963388 0.009356722 -0.90411526 -4.2635045 1.267444 5.692743 -3.6044285 -0.07556058 1.7011449 2.263622 6.8774447 -2.6558433 -1.3601577 1.0749567 -5.6010838 2.655965 4.545449 -1.4920945 -7.6104593 0.47894007 -0.7434371 0.71915567 2.188807 0.43716824 2.281057 -4.1847816 -2.109557 0.37638468 -2.649827 -1.4377834 5.734931 -3.529558 5.033057 3.4543252 -1.087895 -2.3295066 -1.2222513 0.11377193 3.477609 -2.0662873 3.451372 -1.8910153 3.0788507 0.4949888 -3.9937441 -1.6812283 5.926314 0.20327608 -0.70505 -2.2683463 4.864343 -1.1390457 -5.130367 1.8860536 0.06514588 0.55023247 6.3844333 -0.6905079 -0.80532837 -1.2677381 -4.630806 0.9323649 2.0578597 -1.2350905 0.679055 -1.8339938 1.8891426 -7.0450373 3.1822913 0.4151313 1.3409096 0.14785478 -0.3514004 -1.1235645 4.5396028 2.780927 -3.47172 6.782916 2.096901 -0.80253553 4.7539926 1.786672 -2.062351 4.47951 -0.46398976 -2.6318247 1.5160043 -5.470671 -2.2270603 -1.8832421 -6.2072377 0.49980623 3.7951024 -3.7031927 1.9307313 -2.168192 0.6393376 5.3619866 0.0032252073 -1.3873687 -1.6763997 1.242416 -1.2171234 -0.25001568 0.40571597 -0.46535182 2.7959342 -5.1656375 -0.8811151 -1.6987407 -0.9335105 -1.7931471 3.3722925 -0.6753858 -1.1194243 4.75382 0.038509026 3.2382772 3.7323742 -0.07295425 -3.472935 0.5073749 2.1029947 -6.754087 0.8277164 -3.5902328 -0.24476284 -2.5737565 -5.0738034 0.3769307 -4.0828557 -0.98446023 -0.20294365 2.032463 0.6727854 1.8895236 0.8988916 -1.8509028 1.0601375 7.6784225 7.0245423 -3.380853 4.4636617 4.0522985 1.7918001 -2.4120178 -4.3481627 -7.331251 -7.455692 3.256303 4.079852 -3.0703888 3.8880339 -0.31493786 3.5094326 -0.8066636 1.3978136 1.5137565 5.5714593 -2.157154 2.6129203 -0.70654815 -0.0619697 1.6638288 2.9342709 2.887134	(4-methoxyindol-3-ylmethyl)isothiocyanate is a member of the class of indoles that is 1H-indole carrying isothiocyanatomethyl and methoxy substituents at positions 3 and 4 respectively. It has a role as an Arabidopsis thaliana metabolite. It is an isothiocyanate, a member of indoles and an aromatic ether.
3346	0.51164305 4.8550997 -0.32388604 -1.541184 2.1615744 -2.5744555 -3.7369785 -0.32736552 -0.53599316 1.5943474 8.535196 -7.2046022 3.2676234 10.402357 3.3899457 -0.84970033 2.6360304 -1.8723276 -9.825535 7.260172 -2.516898 -1.4119054 -1.6303793 -4.2398257 -2.9199853 0.32045174 -1.7427434 7.058468 -2.9495447 -4.567336 0.16697347 1.0718949 0.68727064 6.2205043 2.5657775 2.6909838 -2.027259 4.116291 1.6256179 -1.8021251 0.090584695 4.0032735 -1.2989209 -2.5101285 -1.1325709 -3.140261 6.005151 -4.3836923 0.3474738 1.6139367 6.079826 -3.9624562 1.3009516 2.637422 2.3620732 -1.3738596 -1.1647209 -2.6967325 -4.0027437 -0.99408627 -2.7169676 -1.9876953 0.06890908 6.079446 -1.1737859 -0.75968987 -2.016658 0.80497426 -0.8973455 1.8830822 -0.7080722 0.743326 -3.8161259 1.9585682 -1.4552139 0.91199636 -6.761925 2.1522577 3.662695 4.2013884 -0.15628628 -1.0833315 0.11037737 1.3980591 -2.0526679 -1.1971301 0.21574542 -0.9076272 5.9723396 -2.7707434 -3.2560096 -0.7037451 2.1396089 2.3842905 0.40592617 0.579046 3.8368397 -0.71417284 1.5148445 0.5502907 -0.2607792 -1.1520151 -2.5133996 0.81697404 -0.15623623 1.4067686 2.6495385 -6.6616344 -0.057404574 6.94993 -4.157261 -2.845653 -5.0669255 -1.7073419 1.2400542 -0.47358954 1.3777711 0.86162436 1.0797157 0.69730836 2.3736339 0.23092617 -3.4666958 -2.2899432 5.663305 -7.3388276 8.074565 0.9600102 -1.189197 4.789745 3.438747 -0.5562289 -5.2976604 4.2258763 3.0388477 1.2665964 0.2526521 0.3893385 2.749474 5.500608 -1.7666081 0.893963 -2.3492734 0.32993013 7.2314234 -3.5288916 -0.8506556 3.4878552 -3.9472523 2.3240502 3.4517066 -0.6156249 -7.6948233 1.1849191 -1.0898888 1.3967712 0.06794134 2.923032 2.9794154 -5.426873 -4.299145 -0.66255945 -5.6250386 -0.36348206 4.569245 -2.5849116 7.378678 6.896397 -4.1631646 -0.5897492 2.4496186 1.3601984 3.3157725 0.3308777 1.6745402 -2.6350574 6.831791 1.9871279 -1.7930412 0.607784 2.3647969 1.5186331 -1.033755 -2.2219863 2.9392524 -0.22803678 -5.240036 0.39925325 -0.26546478 -0.5840402 3.5239704 -0.33736947 0.0995141 -3.7705803 -1.5554589 -1.1622825 -1.131285 -2.5494037 1.1039913 -0.74378926 -0.38342845 -3.4651694 2.0236838 1.9736283 1.2461087 0.8290067 -1.1702124 -0.38351887 4.4835744 3.0696173 -3.6966124 3.0587795 1.2696141 2.620832 0.8736994 3.8902512 -2.2667675 6.762715 1.9239776 -1.527572 0.5012563 -5.325029 -3.1241913 -0.266859 -5.637439 -0.5193069 5.2839103 -3.4386263 2.0171087 -3.161913 4.980127 8.743149 -0.93988323 -4.467225 -1.7553213 2.0075824 -1.5386631 -0.48751017 0.31801698 0.48062375 2.4381337 -1.7778503 2.1900175 -2.040968 -1.896762 -2.0472035 3.6435957 -1.853977 -1.6343889 1.2078909 -2.6334698 2.319777 5.587144 -2.5868692 -1.8014686 1.1903331 0.9910534 -3.888855 0.19792914 -2.3861804 0.45324564 -1.3001561 -6.223707 0.08731292 -1.048467 0.42139137 0.75140226 1.265958 0.8460028 2.4414842 2.3844097 -2.6885371 4.2829275 3.793328 7.3500004 -5.247551 4.237045 1.4654082 2.9645724 -1.7075847 -3.440837 -7.6074324 -8.294089 5.391536 3.4026144 -0.110788256 4.9722795 -0.9843314 1.3597356 -1.2418513 2.0336237 1.6044319 4.033885 -3.9000292 2.582764 -2.42655 -1.9882777 3.293983 -0.058399178 1.7276862	Fenthion is an organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen atom of the hydroxy group is replaced by a 3-methyl-4-(methylsulfanyl)phenyl group. It exhibits acaricidal and insecticidal activities. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an avicide, an EC 3.1.1.8 (cholinesterase) inhibitor and an insecticide. It derives from a 4-(methylsulfanyl)-m-cresol.
11176527	-2.7521012 5.8122153 3.5026038 -0.27087873 0.72530854 -17.517529 2.028858 -0.7271443 10.5153265 3.866263 -0.590683 -4.69747 -7.5353446 4.685976 3.7816615 -1.6227127 4.400619 -7.7226243 -20.280285 9.255529 -4.651026 -14.09407 -9.6657095 -4.783852 -7.577389 2.1845257 2.7661164 4.871943 1.5171727 -6.018652 1.8328133 -1.4839565 3.2340827 7.8509774 14.077878 1.1348426 -4.1756477 8.409344 2.8220565 0.64316356 -9.513257 3.76189 -1.0776534 1.3388935 -3.206098 0.29664394 -0.28162125 5.712321 -1.2045673 18.004267 6.3644185 -2.3008249 8.570698 1.222569 13.384496 0.22230981 -3.0379663 8.496222 -2.4383204 -1.9439628 4.465403 -6.3731027 1.6812776 4.425059 -5.728406 0.4613417 4.096507 3.5510724 -1.2342583 -6.726419 1.5613424 4.226889 -9.121444 3.4891093 0.2938763 -5.231242 -14.228342 9.245554 -0.9381458 1.7009411 -8.236179 -7.0451517 -4.893903 2.5701547 4.497801 -2.1433365 8.137032 2.2365417 6.9072857 -2.8636944 -1.2964586 -0.3790295 0.18377727 3.8861623 -1.3760153 -3.2869532 8.414808 2.5398567 -0.38352722 -3.1981668 7.9770207 -0.44622272 -12.092664 -0.716269 7.9563146 2.9648066 -1.1668825 1.8736503 1.9121376 4.3502665 -6.6711283 4.659981 2.9798687 -1.982728 12.3157835 -8.447317 -3.3784652 4.862815 8.819742 6.832834 7.771164 2.1749978 -9.815987 -3.6284885 5.3704557 -16.023691 13.742388 7.438698 -10.654059 7.7557883 0.063385844 4.883779 -10.843662 13.569562 18.433414 3.3033304 4.515455 -2.6536517 14.458909 11.655203 -6.0465946 0.12395858 3.2279313 3.9275541 19.134075 -6.9190106 -7.024159 13.852621 -10.860406 1.5955778 7.795208 3.025146 -8.983206 3.893345 0.28858566 4.723792 15.620548 8.16426 17.078577 -4.3215203 -15.95384 1.0527369 -7.6485868 -1.3697412 5.095903 -2.5385525 23.761301 6.897123 -9.139837 0.22647747 7.0527883 9.7075405 7.4859667 -1.773582 -2.4071786 0.81681323 12.203008 11.400011 -2.872544 -1.1672814 -8.750936 1.4946773 -9.038385 0.3749206 1.3500116 -2.94078 2.5824156 -7.1106434 2.3496327 -1.0813993 6.8036776 4.5593266 2.4843717 5.0569954 0.85266775 6.704564 1.728485 1.5980117 1.9822819 1.552204 -0.14186186 -1.682064 4.4807296 10.877142 3.9080217 -1.0427881 -1.3622355 0.1777792 -0.062051885 6.449244 2.3461246 -1.7293985 -6.1820164 -2.7358017 -4.2968283 7.596896 -2.6345282 0.23651484 4.796244 -5.3888125 -1.4797317 -0.2934805 -1.5379779 8.467896 -3.480579 -8.040956 -8.264466 2.477348 3.441598 3.7281 0.26460582 1.7389762 1.696367 1.6407659 -2.310881 1.1179405 9.084192 -0.43181366 -11.43793 -5.4012613 -3.0773613 -1.5788453 -1.3376265 -1.8755296 7.4730954 1.8535366 1.3086532 -6.058815 -2.3584864 -1.6958416 3.170474 3.3312511 -5.233431 5.3067565 5.567305 7.595414 0.33708924 -12.406346 -5.8342023 2.9383245 -5.8786907 -5.271617 1.89013 -0.63827217 1.4325509 -3.1957688 6.542481 4.4008646 8.259334 -1.655598 0.5005607 0.9875789 1.3756037 1.0814248 12.558052 12.680697 -1.2648215 -5.720703 6.4863915 5.8496084 0.10633218 -2.237974 2.233167 -0.13860722 8.389277 -7.747737 -4.6967564 -3.446256 10.187838 3.3643856 4.793342 -5.7690587 15.4875145 -1.4218298 3.537374 -13.252861 -1.9819783 -2.9422777 7.213277 3.9777708	Beta-D-Galp-(1->6)-beta-D-GlcpNAc is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, a member of acetamides and a glycosylglucose derivative.
25244917	-1.1572036 2.4320202 -1.4703844 -0.42799088 -0.87633497 -2.3683884 -0.22916852 1.6261021 -0.32059535 1.0540761 -1.6028408 -2.8840306 -0.8873073 0.03088151 -2.1951013 -1.8378398 0.40508592 2.0138848 -4.4731297 0.26025462 -3.885037 -3.9823518 -1.920581 -4.1669135 -2.1327145 4.6579924 0.49826747 2.7114215 -1.7950537 -4.008854 -1.8842577 -3.2390275 1.474901 4.4647064 4.1030664 1.1756816 -3.1863005 3.6565235 -2.3199184 2.7582784 0.22412765 -1.6079273 -0.49798083 -1.5044862 -4.9168873 -0.7782755 -1.0862559 3.196392 0.001137292 2.8828144 2.4534528 -0.37165555 3.5167878 3.4683545 2.0208092 -1.2688304 0.90775156 -1.3462106 -1.0712099 -0.22400704 0.27756223 -1.6847955 0.80320257 4.1865306 -0.3003303 -0.7369791 1.6717746 3.0260956 1.6055225 -2.545061 0.027259022 2.8324826 -4.2977552 -1.9085617 -0.32238302 -3.164024 -2.9441972 2.7207365 1.6410112 2.7687218 -0.9908307 -3.5698671 0.61633164 4.082864 0.8801959 0.2234073 2.274066 1.8204737 3.5381124 -2.7611802 -0.8290137 2.4690897 1.4204463 0.7859141 -2.5200317 2.4742715 0.85399246 0.16722211 0.56494653 0.26577377 1.1568477 -1.2124789 -4.1311717 -0.9638852 1.1507795 1.2356122 1.2998109 -1.9028976 0.43198195 5.4476395 -2.4525864 -0.41194665 -4.3537416 -0.88938594 2.9530358 -1.377157 2.7959082 -0.53942084 2.598803 4.3528547 4.5989604 -0.13224888 -5.3504863 -2.1003976 3.584866 -6.884068 6.5751696 2.4409606 0.62934715 5.2297797 5.442665 -3.989402 -3.1835928 2.9353144 6.760584 0.46632287 3.1619353 0.28990483 6.856757 3.2582834 -2.0362902 -1.0347631 0.121846035 4.662774 5.6918545 -3.232763 -2.0676663 4.937195 -3.669436 0.73857963 0.97034866 0.7698115 -7.929031 -0.22522204 -1.2471241 -0.9697703 6.8528275 3.1966407 5.647646 -3.4463227 -5.5680976 2.3151011 -4.807664 -2.65679 2.4274104 -2.2920842 4.656126 4.749181 -4.001551 0.682908 -0.0087125 3.4944541 1.3486547 -0.26963782 -0.6470291 -2.5772393 3.8359735 4.9459667 -2.173347 -2.5869675 0.81845903 0.05445447 -2.8408399 -0.9591162 3.919619 -2.2000952 -1.5770224 2.5541904 3.8657422 2.2625067 4.380722 6.600279 -0.040611863 -0.21437016 -2.3349133 1.3876036 2.1303678 3.0584922 0.80882794 -0.2504198 -3.1671062 -2.9568648 3.559986 5.3101244 0.0040772185 -1.4887977 1.0840586 -0.58862835 0.47424635 0.9393083 0.63412815 1.2142861 2.1697726 -3.8113894 3.7020192 -0.24740505 -2.17003 -1.4631214 0.56366915 -0.9737794 0.9199108 -2.268942 -2.524883 1.2688072 -8.123248 -2.3777494 -1.0412085 -0.6171628 -2.703974 0.28162766 -0.59296995 1.1423088 -1.4587595 -1.6948454 0.10389134 -0.39007947 5.639543 -0.5244838 0.37346604 -0.39381042 1.6265173 -2.3524432 -1.3494148 -0.31417924 1.0519543 -1.8762002 1.8180528 0.13857995 -0.37136772 0.9826981 5.974864 0.7145704 -3.4295413 3.059097 -0.21877374 1.5866365 4.777197 -4.784782 -2.3564787 -2.5642846 -0.22158 -3.5723 -3.2446697 -0.5774984 -1.2681952 0.7201173 0.4503397 -1.4882177 4.407972 -0.87446284 -1.9883044 -0.74311703 1.6708072 3.098491 1.3192929 1.189194 0.77383614 -1.0273212 -0.13842484 -3.4255137 -4.7547255 -1.7858607 -1.9527228 -0.15460905 4.8272524 -2.2037172 -1.5006713 0.3618245 5.4630966 1.4046681 3.3642442 -1.3442361 5.255519 -0.4281571 0.17621434 -3.9944024 2.8024309 -1.5106798 2.406238 2.5932372	Dethiobiotin(1-) is conjugate base of dethiobiotin; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dethiobiotin.
443424	-0.7945504 2.1599162 -1.7322938 -0.60826814 -2.0398028 -2.5550187 0.093293905 1.2467943 -1.6868236 0.834607 1.8511814 -2.6460164 0.47325465 0.14193185 -0.6896168 -1.2495636 0.42924958 -0.30410528 -4.32582 1.8289787 -1.7810042 -2.0952277 -1.0414099 -1.2965051 -1.7497761 0.068044126 0.36392117 1.0720578 -0.6973334 -2.1330662 -0.48164937 -0.81374764 0.84301007 2.2532601 2.280726 2.2340648 -0.20007497 0.7002617 0.63769835 2.2514563 -0.98618007 0.00019678473 -0.20317496 -0.3452897 -2.4904366 1.2595162 0.55131936 0.02737993 -1.6807112 1.0871401 2.0545516 0.7179559 0.07041063 0.84857136 0.8494248 1.1046032 -0.64264244 -0.19925971 -0.1432628 -1.0102494 -0.26577592 -1.1019933 1.4984871 2.428439 -2.8534024 2.409606 2.067989 1.5000044 0.41515228 -0.58875245 1.5492685 1.9970908 -1.4640319 -0.46442997 -1.0562587 -0.34676486 -1.3725227 0.91692084 0.24211833 2.900891 -2.3510923 -1.7249737 0.16098966 2.0616524 0.8168086 -2.0248163 -1.3263451 0.45553774 1.3762679 0.100575715 -0.63450277 -0.43861836 -0.34446692 1.4950465 -0.608698 1.0940921 0.50302744 -1.0349283 -1.5809615 -0.38690466 1.4055636 -0.11606222 -1.0799379 -1.5470183 -0.3110111 -0.8570649 -1.0739288 0.5923741 -0.27375025 -0.50489295 -1.3703891 -1.3189279 -1.73037 0.022909991 0.06649333 -0.37442324 0.5595205 1.5593388 0.95779645 1.9185431 0.03778877 0.19542322 -1.556627 -0.72288185 -0.13947853 -1.5184971 2.661102 2.584861 -1.0673258 -1.0336137 2.3589356 0.53183466 -1.5112925 0.9294981 1.7142074 -0.5340138 -0.1375052 -0.5207575 3.8255072 -0.07613565 0.39156267 0.06557518 0.3899769 1.8500998 3.3181624 -2.5133636 -1.7079445 2.0702682 -0.79604197 -0.28773892 0.9851291 -0.86105233 -2.2413485 0.41580656 0.7517259 0.97625995 2.2275798 0.70916015 1.0668018 -0.6635647 -1.7156339 1.2050878 -0.09181872 -0.757455 0.45067948 -2.250791 3.1733334 1.3108875 -0.84250593 -0.5020735 -0.7967503 1.6362605 0.99499005 0.10070242 -0.20359004 -0.24217114 3.6071181 1.2963897 -1.6986504 -2.669217 1.2155143 -1.2532293 -2.7455525 0.12345652 1.69494 1.1505436 -1.1325867 -0.59909564 1.6042356 0.43600714 2.5039248 2.0593996 2.0762706 -1.4174958 -0.39571968 0.9328288 1.5318873 0.6564993 0.70740205 -0.78120005 -1.862333 -0.25745457 0.82541543 0.7353226 0.42175636 0.29806933 0.88920784 0.20884608 1.8698162 1.0018964 0.59851754 0.7540349 0.40631646 -0.2581145 1.6451157 -0.58552563 -0.7427097 -0.23741218 1.743734 0.07186042 -0.60355604 0.8517474 -1.6145191 1.3822771 -2.601272 0.8461185 -1.8390515 0.37607518 -1.914607 1.524724 -0.08570208 1.7871029 -1.2001108 -0.031107977 0.6213033 -0.033997178 0.55705196 -0.68682575 -0.6806424 -0.982322 -0.628348 -0.42301488 -0.041018292 0.3282268 -0.043607086 -1.2416445 -0.90756917 -0.11530129 -1.6882124 0.6280352 1.8304404 0.64409626 0.17212486 1.5974668 -0.20200154 -0.00050649047 1.4065218 -1.4303387 0.5830825 0.64754814 -0.23593208 -1.5090867 -0.44986364 -0.63326025 -0.22696489 0.15854481 2.4372296 0.23947753 1.6785388 -0.49794173 -1.205737 -0.028702796 0.13804296 1.1284409 1.4787731 0.08921848 0.4379745 0.19063903 0.04497908 -1.0561696 -2.4810534 -0.6321543 -0.38061726 0.87429494 2.4399445 -1.2358342 0.0060759187 0.55674577 1.2130167 0.7441335 2.4333854 -1.8379148 1.533782 -1.3357046 -0.8115626 -0.91796595 -0.27021372 -0.09409295 1.2634037 0.28913358	L-3-oxoalanine is the L-enantiomer of 3-oxoalanine. It has a role as an Escherichia coli metabolite. It is a 3-oxoalanine, a L-alanine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a L-serine. It is a conjugate acid of a L-3-oxoalaninate. It is a tautomer of a L-3-oxoalanine zwitterion.
9543121	0.68389964 2.2367518 0.45622063 -0.65846884 -3.1510868 -6.0340014 -2.3792176 0.50499785 1.4228296 4.9235 1.4232774 -0.9101025 -0.557376 1.9363811 2.9241538 -0.9969755 1.9524816 -1.1148044 -4.642383 3.3533633 -3.3978648 -6.0183473 -3.397623 -0.49336755 -1.3519822 1.0274731 -0.088808 2.187972 -0.37895867 -3.4867961 -1.8192279 -2.9277878 0.822963 2.5517979 2.7641404 0.66744137 -0.25570086 3.832932 -0.1589581 1.689991 -2.2113652 1.7296869 4.225593 -1.5112597 0.34952316 -0.8044777 0.7128869 -0.9157777 -2.7088528 2.1652675 4.8059616 -1.9786267 3.5713577 0.28964087 2.6077304 2.9707885 -1.4334881 0.5859305 -1.081022 0.076494664 4.2622747 -2.5917118 -1.957817 2.8159008 -2.0676217 -0.46342838 0.87123525 3.0156212 -0.39961413 -1.202891 -0.10398094 2.0225403 -4.3507614 -0.30678394 0.0703875 -1.3468112 -0.8686201 1.9554482 -0.19552019 2.919449 -1.1638838 -2.028114 0.365328 1.7344353 1.6539516 -3.2967293 1.1946509 0.114564195 1.6585704 -0.32494813 0.9871969 0.3120426 -0.292421 0.8964261 -1.092641 1.1004082 0.19601771 0.10838254 -3.8093827 -1.555652 0.13931265 -1.7461337 -3.229718 -0.660746 3.3007421 -0.46781683 0.9357873 -2.9795454 -1.0033836 1.162304 -1.2997912 -0.1997843 -0.35948247 0.6328559 5.083884 -0.27546597 1.2107747 -0.68574995 2.6927688 0.7888847 1.6341248 -1.0418236 -3.225364 -0.8202983 2.456653 -3.684403 3.0535185 2.4573653 -2.0691109 2.1533222 1.640447 1.9832621 -3.8718686 1.348074 5.11737 2.6869764 1.0173678 -0.071291015 3.0777168 2.7141976 0.5234431 -0.2989176 -0.56460255 1.4830298 4.210291 -2.884924 -1.764164 1.3159697 -0.63967913 0.4342032 1.7044487 -1.6381888 -4.2511845 0.2544191 -0.7967175 2.3235157 3.3856492 1.259818 1.1526265 -1.0397269 -2.359252 0.10099222 -1.1141119 -0.82545775 1.0405976 -2.753929 5.5962696 1.9372084 -5.2359085 -0.74274254 0.6045895 2.149121 2.0412385 -0.09351888 2.0809379 -0.64498454 1.8463054 1.5789379 0.23623487 0.8075246 0.5152803 0.56242824 -3.6312838 -0.8291974 1.5266688 -1.6011975 -5.8016367 2.0500884 -0.092760146 0.9136813 4.1466084 1.21385 -0.519006 0.109633446 -1.0600663 0.890665 4.5059686 0.5115807 0.71024585 0.6402133 -1.391405 -3.0032775 1.6709076 3.9258387 0.5353677 -0.13684613 2.7392147 -1.6107434 2.6531343 2.6520674 -0.14515144 1.4968153 -0.7099354 -1.6674054 1.8767358 -0.25264293 -2.714923 0.36801642 0.98528665 -1.5318179 1.1690723 -2.4009554 -0.9960793 0.5803551 -2.9288383 -2.7233953 -0.8992172 0.7980819 0.474922 0.113993004 2.1409664 3.119806 0.8274448 -1.4312482 -0.21258786 0.19553952 2.1568818 -0.55064034 -2.5206242 -3.2566707 0.20785888 -0.90351963 -2.8535457 0.63534266 -0.6145566 -2.9114149 -1.1966634 -0.3028388 -3.5159912 -3.4525614 2.0253139 1.5471637 -0.5201781 2.014956 1.6213988 1.9920868 1.564738 -2.076892 1.0451834 -0.06494759 -2.6754434 -0.5045199 -2.1864357 -0.12056345 -1.9102659 -2.0622783 1.3000094 -1.3018632 0.8062615 -0.37569234 0.7226103 0.9904938 -0.68042016 2.9343581 2.6125789 -1.0221424 1.7228494 1.7138315 -0.58876777 -0.44697538 -1.614101 -1.017616 -0.7345976 1.3462362 1.9823455 -2.3016565 -1.7057818 0.69809043 0.9899309 1.7121837 1.7393391 -1.3112956 4.9298134 -0.8764712 -1.2814695 -3.8986936 1.6727626 -1.3961697 1.8417783 2.3674188	(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate is the (1R,6S)-enantiomer of cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate. It is a conjugate base of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is an enantiomer of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.
8434	0.62485474 3.544284 -0.8981244 -2.528493 0.35300732 -4.5680695 -3.4373631 2.0687623 -2.3756936 1.823149 4.027566 -3.1336346 1.9305387 2.6744137 1.6034532 -1.0037364 1.9691837 1.1981008 -5.1065583 2.026161 -1.6906935 -1.4807433 0.6751702 -3.8513727 0.25784475 -1.6223395 -0.8164469 3.802051 -2.041285 -2.8214672 -0.34178713 -1.7466488 0.6783756 2.0538356 0.41663674 2.0523188 1.1265165 1.7842886 0.6382698 0.70634633 -1.5731844 2.291806 0.70244586 -3.2823412 -0.9791744 -1.774829 2.908422 -0.60544384 -0.8027344 2.8557134 4.1974683 0.61875665 0.9981142 2.1946516 -0.09690304 -0.94944906 -2.1167574 -3.4405277 -1.8448114 0.6550095 -0.9607752 -1.4290158 -0.4558354 1.7695178 -0.16695869 1.3469393 0.23005809 -0.70887804 0.19021101 2.288504 0.12506557 0.6801816 -0.9832305 1.7985932 -1.2567121 -1.2983317 -3.7677884 3.3757143 2.6576042 3.2618866 0.14016035 -2.2256584 0.021212235 0.32924342 -0.6383842 -1.1961054 0.48923802 -0.21098366 4.9533277 -1.4193393 -0.27700967 -2.1512027 -0.24018626 1.7525961 0.91176665 0.38481355 1.313548 -0.392511 -2.414697 -0.3613154 -1.1270605 -1.8555753 -2.8606496 -1.597691 0.9152423 0.57180125 0.05140206 -3.4824965 0.044364363 1.5009996 -1.1586118 -2.4315827 -2.7180405 -0.5891602 3.260734 -1.2003514 2.24565 1.0446794 0.6386283 2.2261095 0.7874234 -0.90229046 -2.4297884 -1.6761024 3.9112709 -3.4206443 2.4334886 3.6708171 1.286431 1.8019613 2.948237 0.749506 -4.328052 1.789105 3.077586 2.6450045 -1.3595389 -0.9930106 2.2004454 2.9112878 -1.1519384 0.06541088 -1.3272902 1.1217579 5.3978906 -4.6932807 -0.9800325 1.691809 -3.357173 1.9190489 4.0140815 -1.5084118 -5.4210377 1.5025377 -1.0766928 0.89078504 2.509235 1.1052983 2.1078348 -3.693912 -2.3384767 -0.701403 -1.5886736 -1.8116976 2.9045415 -1.6094536 6.508909 3.0484812 -3.7863755 -1.4806501 1.2804233 1.5049509 2.6373782 0.9562994 0.85503125 -1.6234913 3.734338 1.3203955 -3.3681653 -0.6940309 3.650868 -0.37210652 -4.2011113 -0.32793823 1.9701138 0.23899448 -3.5214403 1.1570811 -1.1685085 1.0898913 3.3368816 0.18542804 0.12991276 -0.68889546 -2.6213584 -1.1757065 3.2338872 0.32534957 -0.3803836 -0.2678777 -1.3417155 -4.8879385 0.51678205 2.4317179 0.12302585 0.2982135 1.0608771 0.15647416 3.290446 2.6317103 -1.174072 2.3588781 1.5781232 -0.82916844 2.0819416 1.599582 -1.9803095 0.27997804 1.7025421 -1.2123724 1.0095237 -2.5060577 -4.297623 -0.30659544 -4.9417605 0.9457425 1.7669427 0.04940945 0.16639066 -1.4191964 2.4157147 4.4813666 0.26789704 -2.1156785 -1.3738937 1.4112004 0.1012205 0.2713688 -0.014441904 -1.1442906 0.29689407 -0.76046866 -0.4001544 0.6609552 -0.7981369 -2.1680496 2.2088382 0.2892327 -2.0093095 1.8301426 1.7958974 3.0210395 0.9469051 -1.3500329 -1.8984922 -0.3581936 1.175392 -1.856865 0.107338786 -2.8583057 -0.323815 -1.087127 -3.5034773 0.006025374 -2.4075637 -0.9654443 -1.1341337 0.4335974 1.0859454 1.5755472 0.98883444 -1.4632667 1.1845309 4.291097 4.623887 -1.6120908 0.8437018 1.5823084 0.79436904 0.41737407 -3.547613 -3.6358967 -2.125452 3.4873319 2.0718129 -0.8914324 3.1519213 -1.7556902 2.220584 0.22230262 2.072241 1.5362461 3.9015527 -1.2758512 1.3167369 -2.7505054 1.4138986 -0.95257115 0.8341237 3.1962874	Ethylparaben is an ethyl ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with ethanol, It has a role as an antimicrobial food preservative, an antifungal agent, a plant metabolite and a phytoestrogen. It is a paraben and an ethyl ester.
129626674	2.8530612 16.284002 0.9953387 -1.2429025 1.2244741 -20.000866 -4.3964148 8.210972 5.087657 5.8069987 10.377817 -10.805289 -5.1579638 10.560996 1.905236 -4.4688253 2.1803384 -0.87289035 -23.458141 8.966574 -11.379741 -11.360656 -10.070092 -5.3080664 -10.975454 3.8243167 -0.69406325 9.174476 -3.9232824 -10.8616 -0.20724402 -2.5021048 0.12111933 8.362326 14.862535 4.4570785 0.9414595 7.6243906 -2.103845 -1.3241638 -8.054106 2.7601779 -2.6855059 -4.6415625 -9.673019 1.9477383 4.5756855 2.094003 -2.98555 6.1108794 14.025244 -0.73718864 7.3239408 4.154216 10.854589 -2.4576583 -2.019982 -0.55643237 -8.307497 -5.5639553 4.1196666 -7.9401994 6.0903087 7.1813 -4.323933 0.34783965 5.955119 2.2617524 2.7333677 -2.7024605 3.561692 6.696664 -11.183598 4.382957 -2.9191604 0.8537059 -12.756412 8.552289 2.703236 5.8174076 -5.237957 -9.46664 -0.37707064 2.2021828 -0.36222142 -3.6227684 10.41829 6.8740015 10.474316 -4.7009034 -2.393188 -4.9987082 2.6912715 0.41756696 -4.6079884 2.9070315 8.2687435 -1.0391071 0.8406936 -0.0056848973 6.790849 3.2619252 -11.418387 -3.5081503 2.213707 -3.372941 1.3375906 0.8581146 3.3085623 8.1776705 -9.457819 -4.9937854 -5.624245 -1.9515121 13.965749 -1.1914378 -4.164262 0.12275286 10.632701 7.1581807 11.790829 -0.040281273 -17.31979 -0.5130742 7.7609334 -13.763138 17.494263 13.558905 -4.1937423 10.764417 5.4984646 4.313733 -11.501114 9.236123 18.8311 -0.40284243 6.7433248 -0.2775048 14.553444 8.600292 -0.1528529 -3.304875 1.3203913 7.453966 19.817894 -8.93171 -1.9010891 16.984516 -10.731937 1.1859274 10.690151 1.3581066 -17.670715 -0.77350426 0.23762333 6.100939 12.785431 12.178044 13.111602 -6.675758 -8.841122 1.0070817 -12.038627 -5.553727 6.2563705 -6.1720815 21.746994 4.204102 -8.479279 0.25083652 5.6748786 8.913138 7.9224887 -6.55155 -2.5808787 -1.9257494 15.760967 6.639482 3.4506366 -2.6906943 -5.0568886 0.75723344 -8.609276 -2.3377476 5.1778603 -1.6937703 1.619065 -4.0707955 4.7841263 -2.0093522 9.330827 7.3073688 2.9104865 -0.5995078 -3.46192 5.657204 2.9715724 -2.039146 -4.168807 -1.4813331 -5.1251035 -4.8207726 6.341886 9.656287 9.014717 4.0293117 -0.88001156 -3.251004 8.239834 6.4464393 3.700564 -0.24851394 -2.3517349 4.1985536 -4.785525 6.198095 0.5230018 4.8746233 8.589778 -4.861076 -3.6723566 -9.097796 -3.1430776 3.9480991 -8.470603 -6.962264 -6.447868 -2.614709 -0.51021004 0.9346127 1.1945863 7.416465 0.37902963 0.88018155 0.3192721 -4.1228614 10.206351 -2.429881 -5.784283 -6.133356 1.8486736 -4.8898144 -1.9390855 -4.920181 10.045731 0.89834726 -0.73202956 -3.9130173 -0.6456903 1.5073094 6.806435 5.5167413 3.3708735 5.0131516 2.5895228 6.608376 0.5205537 -11.632438 -5.2924423 0.99291986 0.2709165 -3.1801279 -0.60795105 -0.8749734 3.7220793 -3.0032408 3.9401398 2.285748 5.5420675 -2.609943 1.573772 3.2684257 2.3045397 -4.3625374 16.275509 12.064031 3.0548034 -10.006013 3.1948137 4.7195487 3.722736 -6.482127 -4.9391217 2.0891883 10.902145 -7.03057 -2.4593225 -5.7558074 6.6102095 0.9706298 4.936704 -2.5972052 13.841474 -8.7135 2.6653903 -8.865982 -7.4066744 2.1856503 3.8481205 5.657139	CDP-D-ribose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of CDP-D-ribose. Major microspecies at pH 7.3. It is a conjugate base of a CDP-D-ribose.
91825564	3.653334 9.955262 -2.2667468 -6.527396 -11.739909 -15.392052 -10.568483 -3.1902883 3.6253202 11.729118 14.048183 -9.278655 1.5965357 10.575497 4.442456 -3.8537998 16.367708 -3.8648574 -21.48387 6.481613 1.6890675 -19.175568 -9.773005 -3.3606412 -12.349767 -3.622628 3.5560884 23.564734 -2.5181856 -13.145022 1.6413193 -4.8270817 -3.5962489 11.050388 15.865211 2.3378034 -2.3292506 11.197106 0.46439773 -0.104916185 -4.340666 12.693873 11.818678 -12.023841 -3.1067047 -12.500346 0.1901905 -0.86964273 -1.3882116 11.83812 16.907576 -8.360624 9.433446 5.3072505 8.003744 8.105111 -7.292833 3.0238614 -4.7275386 -2.331609 7.7446837 -9.802581 -6.3749046 22.095644 -8.614918 2.3018475 11.127444 5.03318 9.5258875 -0.79419744 -5.1676793 6.327231 -15.812538 1.9543794 1.7693976 -5.1087427 -18.19639 20.660942 6.7071204 13.376379 -6.5560327 -5.68671 -0.7300536 13.062529 4.3147726 -8.3917465 3.4034605 -6.7362456 20.01017 -5.847385 0.25323883 -1.2610736 -1.2583559 7.6413407 -4.9359517 4.646424 10.2161045 5.558781 -3.1721666 -8.516773 4.950825 -16.75532 -14.988182 -3.7728124 6.8027625 8.082499 -5.2782764 -20.421152 -2.237062 11.0945635 -7.6342535 2.6616457 -7.4137278 -5.278696 13.781375 -6.0792537 0.06692192 2.7212458 7.1785874 12.408063 3.7484066 0.7295942 -2.2643013 -5.3365498 12.619778 -23.436878 19.996819 7.693242 -2.355628 15.162329 5.9070554 1.5220542 -17.32444 14.411866 18.860647 6.14037 2.7642384 3.0211306 19.296762 17.953814 -7.3333197 -2.665118 -6.620176 5.411196 14.001738 -21.108322 -7.142564 8.912883 -11.518435 -3.12981 -2.5289428 0.7986474 -20.073738 6.5049767 9.023479 -2.0347939 10.242136 9.726595 16.322031 -13.195545 -17.155245 6.919334 -4.083553 -9.344319 -6.9047546 -0.32553244 24.180704 14.578319 -22.348003 -4.383832 5.769784 17.24204 5.299055 7.8590083 -7.361563 -7.0983524 8.696053 18.446499 -4.43159 -0.06321688 -3.479036 3.2402184 -19.570572 -3.0613384 2.517955 -2.1722078 -15.625048 7.2756352 3.871153 2.5354245 9.784938 8.0007515 7.376317 -4.6457295 6.24442 -2.1700008 21.881231 0.29340976 2.5483887 7.4149904 -4.494478 -3.0445895 4.9777684 18.812128 3.3089886 2.6979985 10.193351 1.9061804 9.027045 11.108504 0.29021078 -2.1425455 -3.0373073 -16.14729 4.816186 6.26426 -2.4584475 -2.3936706 6.808031 6.302746 5.1015863 -5.97002 -10.225388 4.7465935 -8.457981 -5.739508 1.2065345 5.2933545 1.4370415 8.755117 8.045371 9.160945 2.6765819 -6.938857 1.5098281 5.658032 3.2700577 -2.5334423 -10.760555 -13.767681 -4.3691773 4.2774506 -9.045478 1.4365891 -5.868597 -7.270144 -1.9665968 5.030041 -8.447176 -6.6872416 6.1912355 4.63967 -8.815307 -1.5924094 0.032850794 9.99 2.6883862 -6.0392084 2.3923657 0.0656207 -7.295332 -5.7809157 -4.5943604 -1.6341256 -7.6255875 -1.1397568 -2.7191577 2.3781624 6.21614 -2.9236672 -0.5251279 -9.383858 0.49388796 17.854464 9.856162 -1.9464142 -3.5564642 4.809714 0.4919795 -2.7308693 -24.721554 -1.2900307 -4.560709 7.3820167 3.8851535 -7.8087907 -5.7721777 -2.1847188 16.605452 4.242778 12.291972 -0.929458 22.544273 2.147071 -4.2309923 -23.489326 4.9762464 -4.5734706 3.3813677 16.39	Trichagmalin E is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an enoate ester and a methyl ester. It derives from a tiglic acid.
122198287	4.1422215 11.628874 2.6294901 -12.050471 -2.141366 -14.724651 -5.5279408 6.5308585 -9.247753 8.704309 11.292883 -9.937483 1.6835036 -1.5165007 -2.6347396 -8.236912 2.2714586 3.3913522 -14.140444 7.3592 -13.519755 -12.702 -8.896849 -16.703762 -6.582784 11.889024 9.512626 14.3780575 -5.763114 -12.721922 -3.5998468 -12.494323 -1.4193335 13.589252 14.205697 8.557449 -1.4813997 13.39807 -2.6967697 14.363872 -4.4066505 -10.093218 3.114369 1.7752169 -15.807566 1.6106465 0.6924168 2.258992 -5.921144 9.308817 15.292657 3.6645074 10.141542 9.58405 8.018507 -3.687301 6.2011604 -0.59973574 -1.9537331 -4.358734 0.642871 -10.864946 2.8633568 12.734485 -1.7933663 1.4994394 5.513268 1.4635082 4.318446 -6.9009333 4.4412656 6.565392 -10.610925 -0.2294233 -5.699413 -0.0037824586 -9.13976 4.7288775 1.2709407 5.948795 -11.6481 -7.837651 -0.01682859 10.204894 5.7605634 -6.0362034 -0.9200782 6.0384965 9.4050665 -4.8026342 0.7970172 6.8930407 3.4538026 3.0735493 -6.164459 2.918733 -0.66147983 -1.5031105 -2.5831788 1.4147539 6.325368 1.4000244 -9.836482 -6.2120476 -3.85471 2.171968 -4.5754414 -1.3763297 0.59089005 12.947014 -11.311384 -4.3425083 -12.664966 -0.73488426 3.9738295 -3.0658998 -1.5073701 5.6842303 8.547714 11.241494 15.012721 0.13734809 -5.8046126 -2.6052995 8.613776 -19.471987 17.103415 17.368248 -5.20865 8.476183 17.566057 -3.5274153 -9.12329 6.9824643 12.206333 -3.0624075 3.5327985 0.52633625 21.389654 3.0933068 -1.4682342 -2.0222943 4.5680637 15.463113 15.098938 -16.738703 -2.2725897 12.653122 -9.457148 1.0475603 1.8073989 -0.10084528 -14.047129 1.3458823 -2.546764 -1.1581249 9.879604 9.652725 15.470445 -6.002257 -21.031576 7.2497163 -4.739853 -12.259643 6.283507 -10.838504 12.943196 10.412836 -11.219697 6.6770277 -3.4165912 10.844344 1.3912045 1.4785788 -0.29776162 -3.2249472 17.423801 11.567511 -10.252871 -14.873149 9.32191 1.9306948 -11.686434 4.772248 9.595578 2.8414702 -7.2194586 -0.13730675 8.128691 12.60913 10.5555105 18.031105 0.86298794 -4.89108 -6.5485396 6.5213866 6.815793 6.9531455 6.242763 -0.8280873 -7.154731 -3.793822 5.113566 8.34358 1.5228814 -5.022934 4.8173895 -0.69048756 5.921879 3.0452914 -0.8621726 1.0145302 5.420921 -9.515117 6.415403 0.66347533 -9.867892 -8.152297 4.8281937 -1.8452809 0.7968229 8.48909 -7.3989744 7.815541 -21.20965 0.43387562 -6.5564427 2.1195931 -12.203562 7.119209 1.7581117 2.8501666 -7.6319323 -7.123629 6.4856277 0.1630173 13.775996 -3.4647448 -5.369912 -2.7605453 4.1372194 -2.2893608 -1.8911515 -6.3558173 6.3311 -2.5089798 -1.4326634 0.4191751 -8.986455 7.476286 16.630165 4.699152 -2.6417801 7.175391 -0.5268508 -3.6130228 17.404243 -9.07904 -4.6572123 -5.4607534 6.215053 -10.447163 -3.4824185 -4.4058275 2.6715217 3.7750895 9.039261 -0.77842456 16.2812 -5.4391937 -6.613419 0.317196 6.9344935 9.365086 9.287989 6.4609947 0.9127244 -1.6000983 -0.39610663 -7.918497 -12.245269 2.82582 -4.6049395 0.91093814 13.478046 2.9262755 -1.754778 -1.0115921 12.025144 3.4288182 17.113094 1.2108167 11.686863 -4.7813516 0.21992615 -11.518921 4.4517956 0.19117382 10.099261 5.2658796	(R)-PGA2-S-glutathione conjugate(2-) is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (R)-PGA2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin A2(1-) and a glutathionate(1-). It is a conjugate base of a (R)-PGA2-S-glutathione conjugate.
132282490	3.779231 4.625416 2.9737017 -7.6334553 0.5792524 -9.484462 -2.7238994 5.337139 -1.6412313 5.3728657 5.9718075 -7.2351217 -1.2699025 0.117256254 0.026435658 -2.9157238 1.4633574 3.8114893 -15.768047 2.9484367 -6.962671 -9.54341 -3.5934038 -14.53532 -6.5785227 8.699693 1.7360356 12.791419 -4.9428873 -6.0722613 0.84638447 -5.2450476 0.028585348 7.547288 13.842582 5.574673 -5.8018475 16.453138 -3.2537124 6.3130665 -5.8994937 -7.904917 0.45929852 -0.96422434 -8.367612 -0.030240938 -2.2974837 2.8000188 -1.092308 10.541835 9.232704 1.116699 8.376713 4.1328125 8.125716 -6.1343293 -0.60200864 2.4167156 0.06520444 -2.4897747 -0.567459 -10.19558 -0.6351068 13.925026 4.5340247 -0.7167443 0.2763034 0.80884814 4.1727276 -7.18732 0.82011306 -0.26409906 -8.038181 6.8502197 -2.0855942 -1.8135495 -7.153855 9.653674 1.7785633 3.1136003 -11.11524 -4.6266966 -0.025635809 7.097101 3.8887877 -2.0914178 3.20332 2.3020442 13.105614 -6.846152 1.7101063 6.400735 6.1871986 -0.9479171 -1.4878175 -2.7991989 2.9946291 -1.2878628 4.5413322 5.4526725 8.40292 2.897835 -7.855715 -1.639165 -4.4062047 7.666639 0.25385076 -0.6799137 4.106204 10.783261 -7.011179 6.7253065 -6.2179623 -2.0501823 7.478508 -4.3945413 -3.0301616 5.0876985 9.290085 10.961164 14.301335 3.391451 -8.42296 -2.3617342 5.9451694 -21.612446 11.362586 11.657034 -4.3677354 7.870457 9.692472 -7.620039 -9.146891 8.570899 12.115116 -0.46782357 7.415172 1.6530386 15.702103 4.620221 -7.9058914 1.6493441 0.7279529 5.8924904 15.155821 -15.876361 -8.141308 16.351578 -10.949072 1.189214 4.793849 1.8034098 -7.798651 2.1305585 -5.4150333 5.358797 10.055651 12.057889 18.560942 -2.7579718 -15.425135 3.2242205 -7.1045413 -6.7892427 7.935987 0.21967135 11.9903 13.310593 -7.931002 6.3613048 6.0140886 11.818812 -0.12389542 0.41490728 -3.0026004 -1.1089655 15.735599 7.837368 -11.341563 -11.415985 -0.6048344 1.6953038 -8.488627 1.0464771 6.406693 2.5551283 -2.7206962 -2.079516 5.07651 8.444883 5.2411017 14.428144 -1.662997 0.42958963 -0.44903144 4.9038033 2.3807397 6.2390337 6.477525 3.103537 -6.61808 -0.176126 5.8116956 7.647594 3.492652 -8.721611 0.27824372 -0.80474323 -0.29713732 1.9214984 -3.6092205 -1.6873637 2.1710138 -11.045642 0.05580759 0.77184284 -5.959026 -3.0971334 7.4365234 -4.7833652 -2.8905008 5.767052 -5.9229164 6.5435796 -18.134752 -0.32190508 -7.748857 0.43222964 -4.195564 7.5473776 0.49238437 2.7328053 -3.720302 -3.2271762 -1.0565512 -0.14409444 14.123306 -0.74307 -8.095654 -2.1446145 -1.9963105 -4.2955165 1.447006 -2.5581253 5.7053294 4.8219075 2.6546295 -2.77529 -4.104275 5.802723 7.454374 0.14665213 -2.8216157 4.212287 2.8749602 -0.46243367 7.176614 -12.342425 -8.077093 -3.8320339 -1.91646 -6.5967937 -0.9499069 -4.5629625 4.7384677 -1.2929647 3.4643874 -5.7281547 9.77934 -3.2767782 -5.883374 -3.2709618 2.592999 2.4630914 3.9046347 14.149392 -3.180781 -6.471349 6.951623 -3.0933127 -5.8036876 -1.9560356 -2.8186257 -2.965131 8.511622 0.3740133 -0.8048373 -2.6788065 9.489754 6.9108872 7.435344 -0.038029134 10.127632 -0.2835136 3.9398959 -10.5489855 4.975851 -1.647935 6.0204964 6.6225123	Oscr#35(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#35, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#35.
6267	-0.5342033 1.9574323 -1.7421749 -1.9157174 0.1642032 -4.450964 -0.6062129 1.9171454 -1.5788069 0.9710677 0.95865834 -4.494304 -0.31277162 -1.9767082 -1.8391688 -2.0048015 -0.48017254 -1.064458 -5.178491 2.0200586 -2.3523815 -2.9337616 -0.93401885 -2.347642 -0.62200797 0.9132447 0.5053214 1.0462558 -1.4301324 -3.2780857 0.011536978 -1.3561039 0.78514296 3.0043516 1.5394759 1.2262025 -2.1469982 2.1114936 1.3861258 3.5369196 -2.0714319 0.9949721 -0.9912348 -0.58590984 -4.2943335 0.35677198 -1.0361586 1.3858687 -1.5916296 2.3463817 1.2833229 1.1197685 -0.23338348 1.3403342 0.9702627 0.39516905 0.74250096 -0.39719424 -0.49206388 -2.0985098 0.119884044 -1.835283 2.662533 1.9994601 -3.2619278 2.3100264 2.4342754 2.0846825 -0.68692523 1.3748236 1.4957759 2.2468934 -3.342236 -0.5333055 -1.5475057 -0.7659171 -1.1130499 0.2855543 0.34493747 3.6760895 -2.805275 -2.204998 -2.098277 2.7154217 2.4424062 -1.8537117 -0.44716334 1.8283334 1.2364507 0.5612627 -1.3436568 0.5326331 -1.2324642 2.2812638 -1.1593482 0.78543496 0.35493633 -1.231217 -1.8125577 0.04446125 1.9310161 0.38326764 -1.5138011 -1.5450202 -0.47986317 -1.5588317 -0.10400345 0.26353633 -0.8995536 0.6066285 -0.8794486 -0.993499 -2.349796 0.31679064 1.0466028 -0.8289583 2.5131419 1.6545961 1.1357414 2.175725 0.13396694 -0.2820955 -2.680438 -0.5663295 -0.13672376 -1.2416642 3.4935787 3.421486 -0.28889772 -0.4524288 3.7171462 0.4551579 -1.9238262 2.4029806 2.5393097 -0.6575863 -1.0840307 0.7330651 5.4487443 0.045459267 -0.40516722 -0.8947185 0.032818608 1.8660461 4.3851523 -3.2413673 -1.8803616 2.9826634 -2.1010513 0.56689245 1.2794344 -0.120615184 -2.3270984 0.2609565 0.10447746 1.211265 3.9487326 2.136503 2.3528757 -1.1112087 -3.1098597 -0.20279615 -0.30869073 -2.3119793 0.3994097 -3.2361946 5.115776 1.8369969 -1.3813815 -0.20795873 -1.2919843 1.7737204 2.0276568 0.34792212 0.25003496 -0.91174376 4.8424277 2.593493 -2.6108317 -4.261319 1.8952308 -1.727099 -3.1581724 -0.30195466 2.578676 1.5877444 -1.9642372 -0.53778285 2.611491 1.6760422 4.37632 2.9738762 1.5497332 -1.8490778 -2.121408 1.2768557 1.6189862 1.4285238 1.1282328 -1.1560879 -3.465335 -1.3028194 0.25129145 1.2631973 -0.22039464 -0.6327454 2.0406923 0.87103325 2.219881 1.9621152 0.98792964 0.8260984 0.030725613 -0.037012298 2.016048 0.52496946 -2.2449806 -0.51644707 2.3067064 0.34503764 -0.5351442 1.3694283 -2.2674606 2.0341573 -4.6235504 0.7475034 -2.4616826 -0.11969465 -3.309942 2.2340035 0.09586538 2.2264621 -3.0960646 -1.2622015 0.78383803 1.9619918 2.664388 -0.8048864 -0.15236335 -1.2351812 0.84466386 1.0427929 -0.36979222 0.3595021 -0.08164202 -2.4078782 -0.21134785 -0.08406618 -1.2852081 0.25489765 3.193839 0.74062866 -2.1923885 1.7986984 -0.8633022 1.9796997 2.5922155 -2.7243416 0.97293025 -0.49030504 0.025261909 -3.2826939 0.37671056 -0.3544603 1.5119302 0.56280935 2.21055 1.4904037 2.3665671 -1.31688 -2.2501462 0.7288429 1.9024403 1.8647988 1.8615901 -0.05637782 -0.8249099 -0.8901711 -0.81554496 -1.3832197 -2.2032428 -1.0936899 0.6260605 -0.2548269 2.1864638 -1.4389445 1.09336 0.54462695 0.99838763 -1.8652148 4.3091173 -1.8977783 1.406228 -1.5042897 -0.72230625 -3.390558 0.92561495 0.5787087 1.8040718 2.3737605	L-asparagine is an optically active form of asparagine having L-configuration. It has a role as a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a plant metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, an asparagine and a L-alpha-amino acid. It is a conjugate base of a L-asparaginium. It is a conjugate acid of a L-asparaginate. It is an enantiomer of a D-asparagine. It is a tautomer of a L-asparagine zwitterion.
91860190	-8.8120165 30.716787 17.932762 -1.0722524 3.9915066 -81.16581 8.725786 -1.6269889 50.024868 16.329176 -3.2016158 -20.890251 -39.38286 28.953344 21.533014 -12.12303 21.204668 -33.852173 -97.84497 46.357807 -22.7808 -58.826687 -44.815083 -20.436964 -38.60573 10.118688 9.277091 24.08486 6.645355 -23.140917 8.706999 -6.23097 12.934477 35.27389 69.97973 -1.2410624 -20.090733 41.36318 9.413393 -0.46553499 -46.414528 15.190656 -8.473288 5.300519 -11.836745 1.1864117 -3.9088469 28.08144 -4.0757985 84.80577 28.481411 -12.506795 39.883846 4.723233 61.706093 1.2393582 -16.053654 37.873417 -15.527878 -8.367467 16.620178 -30.28702 2.1214044 22.69306 -23.475811 -2.0440142 16.13733 16.527168 -3.8618882 -32.15151 2.8578484 19.074636 -37.5718 19.475063 1.9519186 -25.861048 -67.22395 47.233757 -5.9636664 9.423982 -35.077793 -29.233253 -20.534006 10.601369 21.22703 -7.3790097 37.760525 11.591741 31.003408 -15.337292 -4.05611 -2.5120952 -1.608787 11.550706 -5.9302955 -21.969643 34.81846 12.59948 0.5557164 -14.633687 38.11088 -2.37314 -55.37561 -1.6999624 37.26904 18.230494 -1.9719836 6.475099 7.8335905 18.286102 -28.20019 26.082516 18.173115 -9.317833 59.576054 -38.06699 -19.027561 19.304548 42.70915 31.900547 39.534725 13.544438 -48.61979 -14.704002 24.84336 -80.512665 63.600372 31.593908 -50.256523 32.202885 -0.9296653 15.425285 -46.82001 64.47764 87.02326 19.81373 22.965431 -13.42712 59.23062 54.793045 -34.39128 0.6413885 16.29527 16.437685 90.121895 -28.989376 -32.06356 64.92879 -50.94106 10.292085 38.37201 16.999575 -37.851337 14.585769 -1.6060795 26.652552 73.66264 41.028835 78.823555 -17.072704 -73.132454 4.3652067 -34.226677 -1.9828439 24.486876 -10.32197 114.76116 29.639942 -41.562885 -0.39141273 32.252094 44.26184 33.352325 -11.925513 -12.568798 4.220575 51.134853 48.414185 -11.690371 -6.144012 -44.263042 10.149478 -39.920074 0.086851954 5.4754214 -15.395196 14.667192 -34.783676 13.014012 -5.438937 26.222002 21.607065 9.024928 27.990221 3.3356416 31.240704 5.933701 3.8168526 8.099165 9.372869 4.2667418 -5.8276367 22.42088 53.841255 22.851767 -4.8221736 -11.933832 2.1410975 -2.859729 33.78927 8.76922 -10.836398 -32.740406 -17.08697 -22.10611 33.80028 -8.882828 1.4122307 20.41048 -26.70602 -10.2027025 -6.1225147 -0.94966894 38.191086 -15.777487 -40.175255 -40.087406 11.068795 20.553175 18.256693 1.4169431 10.2294445 13.019912 7.0270753 -10.28206 5.3390007 46.893757 -2.8910687 -55.97615 -24.946827 -14.342697 -7.9078784 -2.346466 -8.646061 35.16326 10.610518 5.6198444 -30.049633 -9.652405 -8.014433 12.783047 13.408247 -26.324373 22.381224 28.354324 35.83795 -0.97086406 -60.885303 -28.087627 15.166953 -30.194399 -25.843836 11.755304 -4.2641435 8.939444 -18.45939 29.534786 20.998062 38.453014 -7.5498257 3.8979 4.102363 4.198313 2.4762542 62.85402 59.058617 -5.1942906 -28.369345 29.872679 25.917793 4.9429193 -14.073037 7.2254667 -0.07367505 40.223396 -36.124855 -24.204422 -17.943466 49.039555 14.07578 17.564013 -22.720669 70.587944 -4.863074 19.83027 -57.701073 -9.871404 -15.977967 33.36106 15.706959	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc is a high mannose oligosaccharide consisting of three alpha-D-mannopyranose residues, a beta-D-mannopyranose residue, a 2-acetamido-beta-D-glucopyranosyl residue and a 2-acetamido-alpha-D-glucopyranosyl residues joined in sequence by (1->2), (1->2), (1->3), (1->4), and (1->4) glycosidic linkages, and in which the second mannosyl group from the chitobiose moiety is substituted at position 6 by a alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl group. It is a high-mannose oligosaccharide and an amino decasaccharide.
25016412	3.2639856 3.9149983 -6.120668 -1.1270967 -3.9463594 -3.8565044 -4.7811294 -0.34666085 -1.3128426 9.645378 6.6447277 -6.455748 0.10513729 12.655366 6.957592 0.41514277 7.603512 -4.4720864 -10.338184 8.427272 -7.69384 -9.1947365 -8.720581 -0.90067136 -7.9535174 3.7319515 -1.5931458 13.468237 2.6755316 -11.715315 3.360929 3.4393835 -4.684409 8.415874 13.149361 0.0671494 -3.5189664 6.7694273 -4.776409 -0.76084155 -5.6599445 3.2035496 13.335318 -2.6331325 0.27684164 -3.459812 4.0406585 -5.1850924 -1.0641149 5.420228 6.4848237 -7.8283787 7.0975127 -2.0993707 3.469415 7.000197 1.9490778 4.5070267 -2.4218495 -0.31596562 2.7246463 -4.7786365 -2.1639588 13.665537 -6.5130835 -0.3681112 1.6738956 1.8744607 0.14581406 -4.4276977 -5.515776 2.125917 -6.4001455 -1.1220067 3.8244302 -5.5079975 -0.9732476 8.975729 5.9136176 6.3873096 -3.1674428 -0.021321498 0.06353116 8.382178 5.305674 -5.707612 6.390543 -4.9397535 11.937302 -4.923275 2.6488967 -0.77852225 -4.4778805 1.1821679 -1.8088621 5.6626163 -3.1915488 1.3038087 -1.8708067 -2.6435628 -0.41191345 -12.148724 -4.6259413 2.2005858 4.484508 4.5508165 -6.225839 -9.426231 -7.0567517 5.5058484 -10.773956 2.7472894 -0.24519521 -3.2008414 5.869302 -4.301083 0.051898174 1.9966457 2.8147213 7.588867 4.507355 3.4826143 -2.4234903 -0.2760029 8.68699 -13.565784 10.441507 5.845137 -3.6576648 8.037041 8.03508 0.91465455 -13.123852 3.2863953 7.3053737 4.2568865 5.051841 1.4990427 7.8428 5.022422 -7.4393353 1.8945053 -0.09202183 3.1250846 0.7641768 -4.893213 -3.2483864 3.448412 -5.2791786 1.0114783 -2.8100305 -6.1420765 -8.236484 4.8582935 3.757095 -5.461594 3.9466968 2.0906188 5.5356035 -5.3322296 -4.3904543 2.0633667 -9.405222 -1.4369587 -9.9861555 -2.6190877 8.559511 4.6832027 -3.7365289 0.017604977 1.3524731 3.9459672 1.5922163 5.3134484 -0.19448283 -5.245963 -0.60771257 7.7292867 -5.235573 2.4438436 -1.2991476 6.579819 -6.843316 -1.2127465 5.2488427 -1.8105128 -5.2985034 3.9648051 -0.11045244 2.2280433 8.034522 5.081591 5.634446 -4.1670556 4.514362 -1.1353256 6.3702836 -0.9594486 2.2440808 5.7471266 6.8682675 -1.8863287 6.68538 4.1835637 4.801306 5.021355 3.4968035 -0.58456314 -0.1676563 4.952023 -0.07029459 0.6403917 -1.7784234 -4.760849 4.508728 4.1916547 1.6952412 0.64213765 -2.2187338 1.662522 4.170575 -7.6631346 -3.9341578 0.52352595 0.61240846 -8.118256 -2.2991943 0.2639866 -0.2420812 4.9705544 1.5018646 1.3614229 5.3126125 -2.9429927 3.2302647 4.7239285 -0.15263219 -0.58079845 0.028031126 -8.344175 -6.4217277 -0.92172575 -2.8892832 2.8327549 -8.834926 -0.25600767 0.30955812 4.97309 -4.2337646 -5.864141 2.6511247 1.0266826 -0.18863335 4.9884987 0.7385978 6.8913593 6.2675138 -4.716549 2.7363544 1.2227854 -6.0573645 4.5127835 -6.514296 -0.65202546 -6.7774773 -3.1324248 3.3399427 -2.6238058 5.7778597 2.8490796 -3.2500744 -2.3989031 -4.078775 9.226163 8.16564 -7.337161 -1.9116013 1.7338073 0.2487497 -9.768952 -12.039118 -3.929482 0.059231322 5.0484095 0.5587561 -7.654202 -7.772988 -0.6406592 8.254897 5.469257 1.7650478 -1.9649662 11.968807 0.20604943 -3.5870712 -13.120544 2.948267 -0.054751307 2.3902833 4.1950445	Hookerianamide K is a steroid alkaloid that is pregn-4,14-diene substituted by N-dimethylamino groups at positions 3 and 20 (the 3beta,20S stereoisomer). Isolated from Sarcococca hookeriana, it exhibits antileishmanial and antibacterial activities. It has a role as a metabolite, an antibacterial agent, an antileishmanial agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a steroid alkaloid and a tertiary amino compound. It derives from a hydride of a pregnane.
16040232	-4.3302526 4.919391 3.149354 -1.3467542 0.22270156 -17.707182 2.5754032 -0.5343431 10.144278 5.0509367 0.5163366 -4.4139023 -7.5182085 2.7642643 3.9453907 -2.4074438 4.6916957 -9.178968 -19.858343 9.669314 -5.156581 -15.044542 -10.742023 -5.0639544 -6.437245 1.3485506 3.979527 5.7277846 1.1496335 -6.617393 2.6721933 -2.6349945 2.9247398 8.306723 13.634419 1.7212844 -5.105409 9.232049 3.3739693 1.0595086 -8.652175 4.7787943 -1.0342319 1.0097338 -3.5269434 -0.19083077 -0.5786742 7.147101 -1.5663899 19.089834 7.144746 -2.8119454 9.748104 2.9049537 14.186151 -0.5808969 -3.0627902 9.9293585 -2.8913121 -2.9763758 5.295415 -6.298877 2.771659 4.3748927 -6.9329796 1.3672314 5.560987 3.2720277 -0.5855756 -5.9282837 1.4714191 4.3376656 -11.73344 2.7231889 -1.0762532 -6.2655973 -16.314526 8.685466 0.369962 1.9157405 -10.247925 -7.2239265 -6.17113 3.329178 5.955973 -3.3183284 7.9819837 2.490106 8.3550825 -2.1246195 -1.7119046 0.8552694 0.014808044 5.7734475 -2.5149 -3.1762013 8.708554 2.2748842 -0.66923517 -3.3821044 9.271922 -0.7238172 -13.05582 -1.1145432 7.3962564 2.4180725 -3.0849144 1.1906075 1.6963961 6.1512356 -7.7977324 4.853249 1.809711 -1.4049754 12.756934 -9.133755 -3.1310892 6.244519 8.615721 8.096646 7.485966 2.9512336 -9.36169 -3.5891867 7.449718 -16.368689 15.8217125 8.296895 -10.661815 8.37929 0.7482387 6.055701 -13.495876 16.566536 18.387375 2.8825078 3.4334555 -3.3089619 17.534191 12.611595 -6.574215 -0.79475033 2.965917 5.4893227 20.093954 -9.147262 -6.723294 15.540552 -11.714751 1.1873177 6.5641 3.5770504 -9.853014 4.902051 1.4287064 3.3106437 16.967743 9.268444 19.098225 -4.281631 -17.97163 0.28585184 -9.350451 -1.4896231 5.4961424 -3.0425165 24.112387 8.019985 -11.809714 0.41817862 7.1599283 10.518368 8.362548 -1.00543 -3.1164181 -0.67112315 14.408908 14.058927 -3.7201083 -3.0881982 -8.675836 1.6241035 -9.0053005 1.1631894 0.928008 -2.6921182 1.3436012 -6.5368366 3.6730022 -0.07338942 7.282278 4.6504593 3.0269878 5.326449 0.6215298 6.4226522 2.5456982 1.5643165 2.452916 2.2712862 -0.47082323 -2.3169854 4.6534038 12.312785 3.638443 -0.9649143 -0.12975755 0.62351745 0.07905784 6.5445294 1.8329922 -2.1968684 -5.5097322 -2.8051684 -3.9425373 8.197611 -3.2005975 -0.40028483 4.919003 -4.309842 -1.2983152 1.6106297 -2.7656498 9.348534 -4.434404 -7.6007304 -8.285657 4.257291 2.289482 5.8572793 -0.8330159 2.0622287 0.5626134 0.75717306 -1.6583958 1.8140556 7.964775 -1.0847296 -12.808554 -5.693943 -1.8668486 0.24321531 -0.25755033 -3.5729966 6.99037 1.6737344 1.9168664 -5.8396072 -3.3745105 -1.4571345 3.973185 3.4465542 -5.3188143 5.2616005 4.5597677 6.56622 0.9454953 -12.495792 -5.0453606 2.876726 -5.0958066 -6.7363033 1.6503634 -1.7482455 1.4770646 -3.0788798 6.132711 6.4423423 10.553467 -3.1078837 1.0527058 0.23906723 2.2504826 2.1759374 13.155514 12.069633 -2.3361025 -5.8275046 7.0811357 6.6582236 -1.592915 -0.84872264 3.4923239 0.7381607 9.177007 -8.595874 -4.598105 -2.2251246 11.052767 3.1051269 7.351645 -6.742078 16.012218 -2.2234583 3.4464445 -15.686455 -2.6514435 -2.587184 8.348755 4.147005	Alpha-D-GalNpAc-(1->3)-beta-D-GalpNAc is an alpha-D-GalpNAc-(1->3)-D-GalpNAc having beta-configuration at the reducing end anomeric centre. It has a role as an antigen and an epitope.
10138988	-1.2790697 9.3497305 -2.8110673 -4.962022 -1.7974106 -11.283558 -14.949775 2.4006348 -4.934011 3.9803126 13.119763 -12.315691 1.16183 18.415762 7.087277 -2.52554 7.988302 2.1180618 -12.881942 10.014905 -6.756775 1.5617452 -2.5084305 -9.895545 -2.9155304 -2.1334856 -1.146255 15.583802 -3.9871829 -4.7594566 1.3460546 -1.4075987 5.063314 5.734921 2.8625944 5.390558 5.9538264 3.2454844 0.9873339 -1.9455048 -2.7622721 3.633813 1.3686056 -6.6979675 -0.038223654 -6.2642603 10.778439 -9.911455 1.9657184 0.998428 9.357548 -3.0398717 3.2205236 3.9904964 -4.3257627 0.097191796 -4.8646164 -5.296019 -7.910077 -3.6296191 -1.8426315 -0.602378 -4.3059483 5.993916 -0.6185208 -0.008698732 -2.0928004 1.079602 -0.15268625 3.6623507 1.7145804 3.0310862 -3.372196 -0.043473035 -2.4411485 -2.4851959 -9.243004 14.24308 11.70442 12.728997 0.25029638 -6.3409233 0.15742734 4.6352243 -0.35259056 -4.1362224 -1.4671768 -7.046878 16.053833 -7.457777 -3.9806685 -9.508716 1.4444389 -0.44565755 0.006532263 4.3606834 -1.9368707 -0.70942277 -7.5455256 0.85963064 -1.757322 -9.63852 -8.724276 -3.6633368 3.4278367 3.8137236 1.3496618 -9.5802965 1.2776477 4.3585763 -3.1972325 -4.4979644 -7.205102 -5.271644 13.02609 -6.764696 1.9076767 4.882052 5.0219603 8.367839 4.9245944 -2.1740682 -5.098457 1.7787089 12.626668 -12.144256 11.035717 8.770645 -2.9231951 3.8627045 6.269506 0.56030047 -14.663345 3.0979629 13.093978 5.2964244 -0.6526522 -5.382103 3.459592 10.390796 -3.7641146 -0.26770288 0.2758156 6.5600667 11.574233 -10.096556 -5.2691474 3.7739265 -7.791592 3.1091774 10.9640255 -7.2825527 -17.903746 3.2053742 -3.662664 0.121638924 3.6789484 0.9716762 4.971977 -11.369611 -5.4625897 0.056342885 -7.64833 -4.897666 7.9031253 -7.617851 13.548677 7.508195 -3.364122 -4.448159 -1.7199593 -0.80904263 9.480074 -1.8200637 5.03147 -3.6779146 2.3976877 1.9176159 -7.6684046 1.2852842 10.927783 -1.1361194 -7.0339184 -4.2563486 8.14392 -3.6070397 -9.948655 5.341216 -3.9557843 2.410614 11.068397 -4.320738 2.5482357 -4.018274 -6.5085535 -0.46922123 4.7213316 -4.9949136 0.6718088 0.50822324 8.727081 -8.988221 3.3539937 2.5729427 1.9427544 4.6597695 1.6135037 -4.3723373 9.154836 5.217279 -1.7268991 9.753931 3.897136 4.091996 8.296692 2.2785897 0.65236986 3.182316 -4.281815 -2.1257856 7.6717978 -14.044387 -9.398411 -5.372628 -9.196818 -0.29272828 9.763894 -5.992787 1.0325701 -5.4063387 2.2308376 11.949939 3.1449661 -4.7618527 -1.1068641 1.1141734 -4.1187005 0.59374595 0.1811151 -1.287224 -1.2194879 -11.211523 -7.66574 -0.70856965 -1.5843723 -1.9051579 5.019568 1.3510925 -7.041504 1.7008518 3.5190234 8.841352 10.981606 -2.185053 -6.5610356 -0.67844373 5.7489276 -7.0923905 1.2471823 -10.452121 -3.1858816 -5.9484806 -9.588269 5.8823485 -11.848021 -0.49064165 -4.4848614 2.1189675 0.5078413 6.795007 2.854023 -5.1184964 3.0941577 12.992407 13.906206 -6.8509045 4.5399075 6.7139173 -2.6756177 -3.661664 -14.779672 -6.343329 -10.579333 9.008686 4.9646225 -4.862701 6.472183 -1.4842072 4.7850904 -1.8573788 1.7751778 2.4114552 10.665128 -5.5251894 3.7425158 -6.2913265 -0.24845889 0.74330294 0.87794614 7.6801085	SIS3 free base is an enamide resulting from the formal condensation of the amino group of 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline with the carboxy group of (2E)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acrylic acid. It has a role as a Smad3 inhibitor. It is a member of isoquinolines, a pyrrolopyridine, a monocarboxylic acid amide, an aromatic ether, an enamide and a tertiary carboxamide. It is a conjugate base of a SIS3 free base(1+).
5312434	2.029145 3.208792 0.82901424 -5.283212 0.5292609 -3.144238 -2.3297524 4.0786734 -4.9909654 3.6533222 4.5370784 -6.1354256 2.0919259 -1.6279365 -0.8259516 -3.653309 0.8241212 4.5243483 -7.3549643 -0.18217887 -2.7776046 -2.4577942 0.4979397 -9.952884 -2.0299172 5.499555 0.6982272 7.4400897 -4.663645 -4.903145 0.10338116 -3.7271318 -0.33616295 5.169775 6.1705313 5.281579 -3.1682134 10.314168 -1.2242855 5.9290924 -1.1333246 -6.556461 -0.41073936 -1.7057703 -8.022876 1.1300806 -1.5723602 2.305858 -0.9164577 4.4102063 5.1347203 3.320088 5.0860443 5.290023 2.5961664 -5.4292464 0.43744424 -1.006787 1.0528636 -3.1071074 -0.6463487 -8.372139 0.38985172 10.164721 3.9998672 0.6220991 -0.16759202 -1.086175 3.3410814 -3.0613844 1.1767527 -1.2946974 -3.7581549 3.5858035 -1.346168 0.41469657 -1.0176265 4.958613 2.014728 0.8789433 -4.619825 -1.2365754 0.797221 6.5340385 1.3785203 -0.5188187 0.9346213 1.8228534 8.812132 -5.4101562 1.8372008 5.081512 5.536754 -1.0081412 0.21557556 -1.019338 0.67562556 -0.18851182 3.705218 4.7983637 3.4760752 2.7573037 -4.402755 -0.84667957 -6.664991 4.820914 0.577716 0.9369872 3.2671134 6.540962 -3.5790164 4.1283827 -7.3417997 -2.360153 -0.38977352 -0.3299429 -1.6708207 4.060666 4.47705 7.8857875 9.077993 2.5711458 -2.7775304 -0.3306204 3.563512 -11.986785 5.379512 8.672829 -0.5906924 5.516609 8.816126 -5.8161635 -3.2581344 2.5024197 5.5368743 -2.4648058 3.3505201 2.045084 11.078787 0.82553524 -4.945325 1.2080626 0.68148434 4.04701 7.9478436 -12.493221 -4.5283604 7.9559646 -6.927592 0.86538357 1.0405556 -1.0656768 -6.8156395 2.561475 -3.3142736 2.467627 3.964729 7.8357577 11.813795 -1.1336412 -9.09974 2.7531188 -3.6659906 -5.419572 6.0057554 0.34740445 4.1558785 7.896469 -3.8429978 5.5299473 2.9838016 6.3511405 -0.49586555 1.6790266 -1.7745368 0.16214544 10.52406 3.6678069 -8.753774 -8.506064 1.2609657 0.8765481 -3.8757107 1.2031902 6.366466 3.8255403 -2.68579 -0.09663771 3.7786167 6.8021135 2.0267415 9.926427 -1.6233454 -1.1310253 -0.009197343 2.1577022 2.4370377 5.1524477 4.7050104 1.333282 -4.801074 0.12635024 2.4275317 2.5254748 0.7205235 -5.8733573 0.953681 -0.5769069 1.0206343 0.21597862 -3.4167402 0.9227996 4.4996967 -8.123441 2.4968817 -2.554945 -4.7176204 -3.0118287 6.942562 -3.1084006 -3.059037 6.153728 -4.9068947 4.5065804 -14.09517 2.466554 -4.356106 0.5564082 -4.946769 5.2086244 0.977462 1.1825496 -3.7012112 -3.6746142 0.6537059 0.6661207 8.649037 -0.49295068 -4.1368456 -0.8276902 -1.6044658 -2.0855227 1.9611897 -1.1956416 1.5838668 2.265105 1.5836219 -1.4632623 -3.8976629 6.72647 5.822639 -1.0096194 -1.6645905 1.9082174 1.6820962 -2.9606814 6.33497 -5.127526 -5.8371053 -4.2724886 1.7505836 -4.91531 -1.8458717 -3.0727954 3.214731 0.7305027 1.9901361 -5.3366246 6.0799603 -2.5988965 -4.4322743 -2.7982037 1.612061 2.587284 -0.5623759 8.919698 -3.1013656 -1.9886256 5.0564437 -4.0680366 -5.4121475 1.0785002 -1.7208337 -1.8916532 6.313921 3.6479924 1.2319931 -1.6246804 5.677096 5.2859287 6.5368247 1.3339885 4.4894443 -0.41715863 2.6838534 -4.58095 4.391796 0.07852393 3.2403789 3.8967893	10-heptadecenoic acid is a heptadecenoic acid having its double bond in the 10-position. It is a conjugate acid of a 10-heptadecenoate.
439283	-0.45465052 2.3767288 -2.1604686 -3.4009867 -0.36135733 -4.9601274 0.5025172 3.3321414 -2.0967927 0.36111042 1.5334353 -6.822122 -0.20589158 -1.3347068 -2.4545681 -2.051482 -1.8786193 -0.37039465 -6.269189 3.0552154 -4.0541115 -4.371845 -2.0299237 -4.5732284 -1.3780427 2.3932343 0.3223806 0.7685478 -2.5893078 -4.1465416 0.04868795 -1.1229244 2.1587389 3.9367604 2.531114 3.1744652 -2.056284 3.5192077 0.6025612 4.943034 -1.9777348 -0.18969627 -1.2722411 -0.8430658 -5.5074635 1.3753852 -1.4246576 1.7537057 -2.4305422 3.0463932 2.3938348 1.2204704 -0.5855114 2.0885968 2.483088 -0.05642023 0.70613885 0.012042344 0.2967351 -2.1422043 -1.4878547 -4.2279572 4.1850667 5.6385617 -3.1733685 3.417655 2.2074354 1.8467629 -0.5855509 1.5028074 1.7107463 2.6231058 -3.639567 0.24996984 -2.56095 -0.47487056 -1.4673265 1.5262895 0.01909098 3.7793765 -4.6932406 -2.1731243 -0.14989214 3.106827 2.4647875 -2.8572605 -0.048063457 2.9431386 3.3611774 0.052555546 -0.7016345 0.31974533 -0.30996254 2.2434464 -0.5922538 1.347066 0.34350103 -1.4558234 -1.9733175 1.2733669 2.7049809 1.9884901 -2.182059 -2.4269145 -1.7020932 -0.88662577 -1.0260037 1.2416646 -0.9243436 1.1176445 -1.4985878 -1.2865219 -3.6075826 -0.00509106 0.19865248 -1.3959447 2.1668804 2.5121503 2.664607 4.1034536 0.95607793 1.0099356 -4.7126107 -0.7641761 0.116683856 -2.2687964 4.483806 5.3192296 -1.7392608 -1.1116751 5.443045 0.5611167 -2.3850076 2.1612282 4.354187 -0.5958141 -1.0265024 0.9101114 7.9272256 -1.5589833 -1.0333495 0.61642075 1.0971817 3.2562346 6.4255958 -6.0777774 -3.162178 3.8584607 -2.5072482 1.5087473 1.8139558 -1.1003339 -3.9162488 1.6269665 -0.08557066 2.358556 5.322633 3.3964338 3.048699 -0.39330694 -3.788372 0.46448746 -1.1309184 -3.157502 0.5882834 -3.910051 6.710448 2.733122 -1.4547392 0.2639265 -0.53590846 2.7537167 1.477752 -0.07198204 -0.5999402 -1.1298794 8.543974 3.410153 -5.2166204 -6.80748 3.0261965 -2.286419 -4.889281 0.10285884 4.577444 3.6203554 -1.7361239 -1.2365425 3.419924 2.4738126 4.0403795 4.5121026 1.6327662 -3.431724 -1.7401673 1.6468825 0.7996261 2.0084023 1.2573746 -2.029409 -4.7430043 -0.7444042 0.9727945 1.2441292 0.6380474 -1.6401359 2.4641888 0.09747683 3.0194986 1.9529958 0.9044382 0.99521315 -0.24016112 -0.7122561 2.0537984 0.66082925 -3.4971566 -0.16414663 4.4085426 -0.51037383 -2.0820847 2.2129383 -3.1031797 2.9352326 -7.7983356 0.32705736 -4.2053022 1.1187267 -4.1610126 3.7012246 0.14937454 3.7144027 -3.6871283 -2.3276837 1.0070317 0.8022268 3.088057 -0.42061487 -0.8715175 -1.3807535 0.21461108 -0.29583526 -0.048581168 0.32866865 0.48210406 -2.5378814 -1.1582439 -1.7440865 -2.6300173 0.7935208 3.8965578 1.5960807 -1.6253955 2.5567937 -1.6744132 0.8075609 3.9743586 -4.3100953 0.6343649 0.7053963 -0.55032563 -3.7812905 -0.006667599 -0.4856086 2.2154553 0.46161887 4.0540524 0.39363825 3.2489536 -2.2931695 -2.560984 -0.0037729517 2.0938542 2.3980749 3.6399312 0.69797254 -1.2075418 -0.8373672 -0.5254375 -2.0944746 -4.1187034 -1.5158962 0.65538585 0.38426274 4.331899 -1.8547194 0.8760538 0.76577383 2.770424 -0.09179562 6.0047626 -2.033644 3.0599492 -2.1766515 -1.3898137 -4.752976 1.2755053 0.3714676 3.0337296 2.5037198	LL-2,6-diaminopimelic acid is a 2,6-diaminopimelic acid in which both chiral centres have S configuration. It is a component of bacterial cell wall. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a LL-2,6-diaminopimelate(2-). It is a tautomer of a (2S,6S)-2,6-diaminopimelic acid dizwitterion.
2782	1.7922635 8.608446 -2.9311044 -4.804487 1.9960978 -2.7650132 -12.28178 4.4650064 -7.495898 3.1206238 7.4538426 -7.4830346 -0.36320782 9.805347 0.8650266 -1.8659464 4.701936 3.726492 -7.886943 4.320808 -5.4735374 2.1910813 -4.546276 -8.080258 -0.6895525 -0.24916604 -0.90770364 8.832133 -3.2577734 -3.9586875 -0.46728814 0.07389061 2.3961039 4.2256746 0.8279893 2.849166 4.5428643 1.0518994 -0.540263 -2.142218 -4.3888693 -0.34487754 5.602624 -1.9989439 -4.073407 -1.0318098 9.189831 -6.583738 -1.9610852 0.74514544 6.444662 1.5877931 2.8253093 1.6909928 -4.137975 0.49600005 -3.4264436 -4.6650267 -6.777411 0.14345296 0.843128 -1.6821034 -1.2114921 4.8526106 -0.30507034 1.95275 -2.9878252 -0.42322153 -0.7454701 3.0802772 -0.16947015 1.6345611 -0.39474258 -0.32122332 -1.552186 -0.14231423 0.36719662 8.948367 7.1685185 7.430545 -0.24459906 -5.4733453 2.379713 1.5985942 -1.940998 -2.2531261 2.8227694 -0.065709874 11.228232 -4.693597 -1.3888216 -7.481568 -0.69167686 0.84244436 -0.8248754 5.172078 -5.057291 -0.43603116 -7.494332 3.2266126 -2.61967 -4.9227266 -7.270722 -2.7924967 3.231873 2.1749575 0.21343225 -2.9147272 -0.43249604 4.344744 -1.7606246 -4.7856703 -4.5680337 -3.1649146 9.5820055 -5.945445 3.3152514 2.271409 1.9245443 6.716825 0.42044187 -2.0984313 -7.4967523 -0.026334196 7.825557 -5.825847 6.4393044 6.724335 3.1678069 2.619502 5.6457796 -0.1214567 -11.799445 5.7160435 8.586533 3.5156958 -0.67839175 -3.8218465 2.1711879 4.0817103 -1.6011486 -0.20847224 2.7306478 4.8479548 8.46272 -5.587551 -4.5153623 6.645129 -6.440847 2.5126152 8.723727 -3.896575 -8.643338 0.5179092 -2.4913301 -0.90421695 2.9669008 1.3254911 1.7954403 -6.6307893 -0.9598374 -2.2913315 -9.94187 -4.141791 2.4825904 -6.565953 13.509488 4.3228745 -1.0674194 -2.1014452 -2.2801454 -4.3029804 8.308522 -3.0845528 4.077466 -3.1917317 1.9313263 -1.6583675 -8.034784 0.49840325 8.998839 -0.50934756 -3.9248607 0.049184445 6.2006803 0.30740413 -3.5282736 4.001776 -4.006034 0.61895084 10.809592 -2.618616 0.10584091 -3.6430473 -6.515826 -1.1798716 -0.82921636 -2.3216994 -0.0940952 -0.3360861 5.2865562 -9.131862 0.72904825 1.7526017 2.194788 3.4105656 1.4426136 -2.107301 5.980937 4.0936317 -0.6531331 6.2077994 3.7707424 4.3175025 6.837428 1.0990827 -1.5923837 -0.25929484 -3.192658 -1.3084543 5.8915567 -12.698432 -7.152919 -6.0478573 -7.7834787 0.20833603 5.763463 -7.278627 1.1059767 -2.1239188 -1.2305409 4.7875237 3.0606766 -1.1243117 -1.8821598 1.5706829 -1.1758887 2.165199 2.4156837 0.19519629 0.5406436 -9.13761 -6.1916943 0.42599466 -3.24384 -2.1415505 5.1303287 2.4327812 -5.634949 4.09898 5.129867 6.010692 8.016353 -2.0944762 -6.2561827 0.116648346 4.1955585 -5.4473476 -0.44105875 -9.730337 -2.127098 -0.28941533 -7.386004 5.6804976 -7.081007 -1.8939513 -4.580527 -0.51257974 2.4404423 6.8473587 1.5942041 -1.0538088 0.092173636 7.770405 13.313748 -6.428079 0.859324 2.6712284 -4.362092 -1.6048076 -7.592657 -8.472995 -5.922551 5.3473105 2.1581018 -1.1321585 4.5974436 -3.2707033 3.209148 -1.5019511 0.7912298 1.9167564 7.4129114 -3.4884953 3.636513 -3.442632 1.770262 2.2347662 -1.3249696 3.3108017	Clemizole is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a pyrrolidin-1-ylmethyl and a 4-chlorobenzyl groups at positions 2 and 1 respectively. It has a role as a histamine antagonist. It is a member of pyrrolidines, a member of benzimidazoles and a member of monochlorobenzenes. It is a conjugate base of a clemizole(1+). It derives from a hydride of a 1H-benzimidazole.
102950	-0.99089915 2.8847482 -1.1853734 -2.5546403 -0.15819077 -5.3997974 0.6022444 2.487004 -1.9209325 0.76592565 2.1593165 -5.4749694 0.8545165 -1.4248917 -1.5555286 -1.9882078 -1.8245813 -0.81161726 -6.7807927 3.961916 -3.7060273 -3.926503 -3.2798862 -4.469105 -0.9610305 2.6428163 0.6334527 1.3175415 -2.7106886 -4.5665193 -0.93557143 -1.3535696 2.0794933 4.5769014 2.2167995 3.1041267 -2.9743977 3.6553624 2.096964 4.5472713 -1.4360698 -0.21778853 -0.15377924 0.9084732 -5.4901466 0.9072349 0.03423913 1.1394718 -3.1264057 2.7577112 3.1947985 1.0871902 -0.22792089 2.5889711 2.6895947 0.06566858 1.007113 0.22993672 0.23808277 -2.302141 -2.0426514 -4.6370163 3.5597873 6.075997 -4.737963 3.323495 1.999665 2.3879075 -1.9162867 2.024204 2.237671 3.1491735 -3.4632902 -0.98495245 -2.8963737 -0.3210929 -2.0561934 0.3819914 -1.1888057 3.3223624 -4.713639 -1.1228234 -0.21463846 2.7506633 2.2310402 -2.5123038 -1.0729294 3.0222826 1.4885334 0.2788511 -1.1375486 0.8973479 -0.26189473 3.4023304 -1.3246346 0.32606798 0.6691984 -1.9803541 -2.6558475 0.774615 2.5234883 2.3646188 -1.7682525 -1.6267343 -1.138874 -1.6503239 -0.3617085 1.5979049 -1.548276 0.69924104 -0.540653 -2.5107164 -3.620189 -0.100322075 -1.7520869 -0.9051193 1.4828808 1.5201752 2.4388106 3.514769 -0.521366 0.739051 -4.190943 -1.2450854 0.94843054 -1.882366 5.461565 3.666319 -1.6480969 -0.82613 4.834308 1.4887036 -2.0446694 3.1088567 4.2852297 -0.7797899 -1.9405795 0.978162 7.0829463 0.46877125 -0.1288686 1.1755966 1.4052486 3.777227 7.465858 -5.052491 -2.8704665 4.6367874 -2.7940052 1.6066432 1.8451636 -0.6550448 -3.6376364 1.4172152 0.11747647 1.8946877 3.7843246 3.330589 2.3267164 -1.9908422 -4.230196 0.6538673 -0.79771984 -3.061136 0.20539863 -5.030367 7.596583 3.3875256 -1.2287292 -0.07470609 -1.8257549 1.0507425 1.8446789 -0.44740236 -0.47446477 -0.8688229 9.079769 2.3928838 -3.8364697 -5.1674447 2.7377572 -2.3239188 -4.5653 -0.15209337 3.9669452 4.3401384 -2.528733 -2.1325865 3.5465589 1.5463959 4.37804 3.7704117 2.011456 -4.174667 -2.5753417 1.4746974 0.43140286 1.3740232 2.090346 -2.7800388 -4.8232727 -1.8426242 0.98446363 1.7338274 -0.016902003 -0.9419694 2.6131659 -0.7109513 3.1875122 0.85138077 0.64050287 1.5024506 0.13579793 0.3435759 2.8618717 1.6036332 -3.9582794 0.05485303 3.8727074 0.5569104 -1.7371175 2.5857842 -2.7220404 3.520257 -7.778585 0.35363305 -3.5086768 0.3207345 -3.9570518 3.2549055 0.9173126 4.5712996 -3.3558543 -2.617468 0.6518899 1.4114947 2.44101 -0.62402815 -0.9219597 -2.0020804 1.3030522 -0.27055228 0.03939297 -0.60985565 -0.14555904 -3.0189095 -0.13386872 -2.5283 -3.3473125 0.86332345 4.3495507 1.9597741 -1.6078751 1.7480711 -1.6806846 0.765461 4.682579 -4.932963 0.60615027 0.5376843 0.26263875 -4.2309637 -0.806063 -0.6069403 2.4080932 0.14046717 6.0384912 1.3235364 4.837188 -2.0281963 -2.1823528 0.40600467 3.2547343 3.5775263 4.902352 0.5954742 -0.5935479 -0.5528375 -0.9613111 -2.4172843 -3.4909787 -1.75694 0.29647022 1.2078798 4.347825 -1.1592287 0.98845637 1.2283738 3.5469444 -0.13339278 7.7716455 -1.6834768 2.7806833 -2.54916 -0.34498513 -3.6313293 0.798753 0.70623296 3.790929 1.211018	Lanthionine is an alanine derivative in which two alanine residues are linked on their beta-carbons by a thioether linkage. It has a role as a bacterial metabolite. It is an alanine derivative, an organic sulfide and a non-proteinogenic alpha-amino acid.
446541	-0.44906777 3.1166937 -3.7344959 -3.8931937 -3.9129455 -3.891738 -3.2574959 2.1219022 1.1354973 0.8843839 5.9010625 -7.3325553 1.536579 11.599899 3.4856033 -2.771253 7.8338675 0.05161676 -11.645735 2.323763 -0.31458765 -6.585591 -2.423563 -5.768091 -2.0497591 -1.8223957 0.78247553 11.27708 -2.4322443 -2.8953276 0.5592683 -2.118525 4.3526015 5.0169425 4.0017257 5.639588 6.475672e-05 3.939834 0.6755622 -1.2745969 0.609938 0.16048835 -0.099105075 -7.6912265 -1.5797547 -1.9766946 4.354065 -2.9956543 1.7424868 5.121717 5.2595477 -2.2037854 5.0448174 7.9585295 1.6243861 1.8692763 -3.7796695 -3.617789 -2.2646983 -2.8999712 0.7851273 -4.9796352 -1.9527384 6.735389 -2.218071 -0.5450212 3.2630594 2.850297 2.166226 2.9804292 3.7288027 -0.32272607 -3.780537 -0.63547933 -1.4219599 -3.2140703 -6.4188347 8.6939535 7.2887197 4.930776 -3.0474298 -4.5215516 -0.23419969 3.1273713 1.3923783 -2.0186164 -0.9859995 -2.5492866 8.712561 -3.0031347 -2.9962342 0.18254903 2.7874002 -0.24923298 -0.7228418 3.3981786 2.8037884 1.2246236 -0.98040235 -0.91707623 1.9329675 -7.817138 -8.62344 -4.810255 0.70375186 3.262751 -0.9332988 -2.889785 2.3279407 0.20054866 -2.8990557 0.07468341 -4.8892794 -1.3942057 2.628947 -3.6476827 -0.7852192 -0.11566891 3.453388 7.2928486 5.2815666 1.4243847 -1.0630205 -0.9698051 4.726377 -8.959346 7.16765 3.5543175 -3.6920485 4.626508 4.2799954 0.7172766 -8.78917 1.9662113 10.712601 2.7579653 0.45146686 1.471967 10.195061 7.8859544 -4.7608924 -1.7604647 -3.5823174 5.5833473 5.608529 -10.777414 -2.86835 1.5970559 -7.4361567 1.0801296 2.0193927 -1.5255404 -14.8683605 3.5914075 -0.75217915 0.49587235 7.4682765 4.540591 4.945741 -5.869023 -8.815877 2.934575 -1.5642816 -5.608486 4.5666885 -4.0009108 7.6284738 7.3894134 -3.6553535 -1.6351317 0.64033645 4.12306 4.2243705 0.14504725 -2.6947482 -1.2771636 6.444409 5.125581 -3.30253 0.2792174 2.6127906 -1.0541439 -7.6977124 -2.591512 4.612849 -1.0944262 -5.3572917 3.5981693 2.2870553 3.0454516 3.4753568 5.0392313 2.3365467 -1.0306175 -2.9510112 -0.1928812 4.092965 -2.466539 1.0138869 -0.09064974 -0.82194257 -3.2028975 2.7404673 4.849382 -1.1870538 -0.45435917 0.9868019 -2.0680883 4.2408338 1.9453506 -1.8327096 4.865735 1.0061347 -4.482076 4.0923653 -0.8461101 0.7370392 0.93205607 2.847978 -0.30925572 1.1860445 -1.2323918 -5.85798 3.025525 -7.780378 -1.0584307 3.8071356 -0.8775305 0.9095693 -2.8481317 3.29098 4.2925496 0.089019716 -3.8220165 0.96690804 1.4796269 0.53472793 -1.4270678 -1.1851357 -3.346253 -0.7176608 -3.087286 -4.569794 -1.4171661 0.56959367 -1.8000896 3.3298411 1.2728913 -2.7170057 0.75753355 2.7621331 2.8830383 2.07578 0.47455966 -1.7950959 -2.4673612 4.9695573 -5.1162467 -0.15235054 -4.8604856 -0.3525213 -8.061311 -3.1169877 2.8336294 -4.402321 3.0206292 1.2939917 0.8693452 1.6505377 1.2686478 0.36118975 -1.2943708 4.581007 8.098522 5.864325 0.008338258 1.5580763 3.3616865 0.5531227 -2.4782407 -11.975061 -0.36413562 -6.3927765 3.7022402 5.790421 -4.3633456 0.77724856 0.14922859 7.629591 0.7906157 4.5935698 1.7383097 7.800864 -1.4035888 0.99398667 -6.452356 2.082029 -0.24278596 2.5556185 5.1178403	Mycophenolic acid is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has a role as an antineoplastic agent, an antimicrobial agent, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, an immunosuppressive agent, a mycotoxin, a Penicillium metabolite, an environmental contaminant, a xenobiotic and an anticoronaviral agent. It is a gamma-lactone, a member of phenols, a monocarboxylic acid and a member of 2-benzofurans. It derives from a hex-4-enoic acid. It is a conjugate acid of a mycophenolate.
5281040	0.23326299 8.41189 -2.8336968 -5.9814 -1.4498321 -9.151504 -12.336054 4.801884 -9.057429 8.593554 13.521475 -12.129771 5.537474 12.525386 7.1013036 -4.585977 8.000961 2.0926335 -17.432005 7.7485414 -10.262275 -4.622831 -0.3811531 -14.482939 -4.2927938 1.0958542 0.464912 17.72107 -5.459115 -9.791093 -3.7726555 -2.0871916 6.6239095 9.721408 4.653646 8.244099 6.470255 5.1619816 1.2341657 2.5255458 -5.6559653 1.6875219 7.466323 -7.935169 -5.7750254 -2.8760304 14.315123 -7.93326 -4.579165 3.884818 11.591625 0.9108273 5.5694776 4.383349 -1.3601062 2.7472556 -5.5273895 -5.4853644 -5.5205073 -1.5835259 -0.07585391 -3.612184 0.27591893 10.244237 -2.0560763 2.363194 -1.0093409 0.9333657 -0.015123412 1.0419575 0.7428562 6.714541 -5.292673 1.4151121 -2.7593198 -0.53505015 -6.308903 12.330071 10.461999 12.005598 2.2799025 -4.390949 4.348308 2.6977818 -2.7847862 -3.199203 0.7114378 -2.3117716 14.393098 -4.3404946 -1.6565708 -11.1915045 1.5561255 2.4830873 2.0710878 3.1606252 -0.8961347 -0.32697278 -12.159903 2.1743417 -1.2433684 -4.777788 -6.8437443 -3.323184 3.175905 2.976379 -1.3798935 -5.09044 2.8814318 7.2787876 -5.272344 -6.5808787 -10.216125 -8.367791 7.124776 -5.137013 6.5606956 3.7242029 1.5154835 12.36748 2.9176285 -3.0289283 -7.5475407 -3.7671566 11.40096 -12.190462 9.583115 11.211942 -0.8539014 4.652065 9.000393 -1.6440766 -15.402769 2.1675873 11.249253 5.071297 -4.088287 -5.956267 7.393505 7.114403 -6.3396516 0.96432537 3.283802 8.709831 15.781195 -16.015574 -7.0098276 5.8101096 -11.580191 3.538502 11.682123 -9.458245 -19.640768 5.636868 -2.5464442 0.36111712 3.6200821 3.5153189 4.1836014 -12.284645 -1.8171526 -0.08305725 -7.3182616 -6.3180695 5.7360287 -4.464507 17.720922 9.879031 -5.3101687 -3.7354279 -1.474856 0.95528793 8.731498 -0.55440915 5.6629124 -6.6096525 10.588054 -0.6142197 -10.299993 -0.18243931 13.464576 -2.7998114 -10.060472 -2.8564522 9.1915865 2.7110662 -13.941491 4.4500575 -2.9964862 0.30002177 16.317043 1.0856189 -0.7059012 -6.5643697 -3.441814 0.28795844 7.323548 -2.7402816 1.685507 -1.9368232 3.0758321 -12.378914 4.522402 4.8510885 0.3810438 1.8077469 0.85114473 -7.245245 12.420464 3.1642628 -0.8744985 13.817687 4.8733797 1.2983649 10.859077 3.8385224 -5.9131317 4.3140984 1.5200901 -1.6850092 6.965174 -13.78157 -12.947596 -4.060844 -15.36446 0.6816761 7.3314652 -4.709928 3.2313156 -2.1614723 5.1144958 16.631485 4.550178 -6.3787246 -3.6075716 0.8342321 -0.9138925 1.7501317 0.79331875 -3.2512465 0.55096686 -9.300235 -4.865313 0.4754284 -3.3914042 -2.0495405 5.3291802 0.9202437 -11.249415 3.0606127 5.337519 11.698082 8.617673 0.084765956 -7.8707247 -0.4821729 9.005871 -6.007425 -0.32205972 -11.979873 -2.939712 -3.7411406 -12.423306 4.910188 -10.663982 -1.3661747 0.4933148 -1.0386889 5.180432 5.040944 0.82150817 -3.1933236 2.4086611 14.3754225 17.523798 -7.1750274 2.5923462 10.660636 -1.6080678 -4.1844964 -14.471058 -10.904739 -8.788625 11.021975 5.751812 -3.5033755 3.106052 -1.9397459 9.509278 1.3625971 5.3122907 3.329179 11.400914 -5.526997 3.3407063 -8.859905 3.225667 5.412043 3.4692976 6.237884	Montelukast is a member of quinolines, a monocarboxylic acid and an aliphatic sulfide. It has a role as a leukotriene antagonist, an anti-asthmatic drug and an anti-arrhythmia drug. It is a conjugate acid of a montelukast(1-).
2808202	1.766353 6.202199 -2.9892583 -4.8599353 0.9757434 -4.6310573 -3.335333 2.2646518 -4.08633 1.9135907 1.2093694 -1.3752449 2.7463014 3.260386 1.5045292 -2.684468 2.658788 1.6671999 -4.013795 4.7017193 -2.2108314 -3.5580013 -0.19598407 -5.428943 -0.6490137 -0.7016933 0.27112818 3.9616854 -2.147998 -4.544217 -1.0377251 -0.059837848 1.9423813 3.8801994 -0.062478743 4.5434413 0.73689425 2.8102205 -1.2726959 2.5796812 -2.283967 1.9599694 2.7925582 -0.84475076 -2.1787465 -1.4529662 5.491015 -4.4389005 -1.2627796 -0.31156486 4.477626 1.3639381 4.918198 2.798862 -0.84104276 0.22335774 0.67955095 -3.5936117 -2.4044704 -2.271135 -0.039854854 -2.3229194 1.5130569 4.2932706 -3.1157892 3.1035619 -0.7136468 0.47835824 -0.8865598 1.94676 0.82426405 4.985711 -4.5527267 -0.83868843 -3.487181 -2.1784127 -6.7849727 2.8002875 5.043435 6.5289445 -0.014038086 -4.161459 0.12689245 2.53665 0.2731812 -0.1277543 -0.3203372 0.4477143 7.089554 -0.6860197 -4.836194 -2.8625264 -1.6705271 5.169532 -0.18022703 1.9213262 1.2712084 -0.6721107 -2.8077273 0.014428064 0.36629596 -6.145806 -4.326444 -3.7101166 1.3493903 -0.4509085 -1.4267861 -5.9228106 0.35406667 3.2301404 -2.816799 -3.9310591 -6.7713876 -1.1399457 1.2656946 -1.841084 3.769955 2.2775354 -2.6195369 4.511103 3.833058 -4.7510943 -2.0873582 0.42048076 6.8168664 -6.796989 7.455901 2.5897698 1.3138984 3.6299803 5.2912583 -0.55111885 -6.605233 5.3862767 5.2035646 -0.122471094 -2.6518693 -3.2006822 2.4135587 4.016074 -2.9852884 0.95374846 -1.156742 1.1109364 6.924229 -7.129916 -2.3309739 3.8884788 -7.1436844 2.467336 6.4466424 -3.6785078 -5.006617 2.371633 -1.4223058 -2.136542 3.005246 1.2065482 3.3204818 -7.6394806 -2.6108117 -0.77339983 -6.803425 -2.5874236 1.5620426 -3.902538 8.809015 4.336073 -2.387402 -2.3950024 -0.23391904 0.011612922 6.1216836 1.620315 2.5139437 -3.375356 4.585962 2.6511295 -5.1163306 -1.5348401 7.120896 -0.31118324 -2.8423698 -1.464462 3.8921278 0.73518693 -6.0721817 3.3664608 -2.5318363 -0.27959648 8.948996 -0.8753307 2.267368 -2.3871422 -3.592972 -3.8022351 3.426577 0.62922025 -0.95363265 -1.6054806 -0.20552124 -7.5085177 3.1630235 3.0282571 -0.32813582 1.263064 1.6076423 0.30838025 4.8044233 3.2795312 0.8319633 4.6418266 2.3377092 1.6327031 3.9348752 2.5384326 -4.2654023 0.60115886 0.097417265 -1.7045579 3.5417454 -2.2407744 -4.4688125 -1.7024264 -6.0888834 0.86413705 4.782353 -0.39954013 -0.5989663 -2.977427 2.7302148 5.4778724 -0.10843887 -3.483913 -0.5314709 1.7427318 -1.9437752 -0.006568894 0.5822398 0.28743008 2.1762295 -3.3034453 -2.3830166 -0.0020936355 -0.78919405 -1.4720922 2.9705153 0.26910466 -2.8844 2.6613238 2.6900547 4.789106 1.862983 -2.9455633 -3.7493362 0.012286067 4.5916424 -0.7266852 1.6227524 -5.7937374 -0.9794322 -3.5498798 -4.036282 2.3988962 -1.6474795 -1.3642467 -0.89685434 2.9573758 1.6659371 2.5909271 -0.4098575 0.4877162 4.5654445 6.390523 5.819085 -5.410598 0.77629113 3.1380053 -2.4938514 0.23608449 -6.558729 -2.574768 -2.9033206 4.0998826 2.2213306 -1.4929641 5.4412556 -0.22757247 1.4670426 -3.0320196 4.955108 -0.4980399 4.473301 -1.8836434 0.4459502 -6.1045685 0.8874164 2.961917 1.5394497 2.5901396	Methyl 3-[2-(2-thienyl)acetamido]thiophene-2-carboxylate is a carboxamide resulting from the formal condensation of the carboxy group of 2-thienylacetic acid with the amino group of methyl 3-aminothiophene-2-carboxylate. It is a selective inhibitor of c-Jun N-terminal kinases (JNKs). It has a role as a c-Jun N-terminal kinase inhibitor. It is a methyl ester, a member of thiophenes and a secondary carboxamide. It derives from a 2-thienylacetic acid.
25796450	7.417401 6.006956 -0.48091277 -5.60859 -3.9979403 -9.017724 -4.3724647 2.6668723 1.0910723 10.100389 6.549548 -7.818377 -1.5937932 6.4509797 0.36915538 -0.57861364 9.491138 -3.4339147 -11.386711 7.283862 -10.499695 -11.6981 -10.260604 -5.21545 -10.224862 5.7929163 5.4633183 16.431965 -1.8963559 -9.443323 0.10677251 0.17403665 -1.6322292 9.310408 12.906847 0.7612745 -2.064616 7.7960362 -5.742 4.735831 -8.721201 -0.36892712 10.687435 0.34943372 -5.436962 -1.3911706 2.8930678 -0.103489995 -2.9864423 7.821986 7.1575537 -3.6707208 7.762803 -0.20439972 5.485751 4.8227673 2.3290806 7.0105405 -1.7998086 -1.4671512 7.051956 -8.17862 -0.8134368 11.832256 -4.741314 -2.5054858 4.0312023 4.76615 3.550745 -5.8784275 -4.483898 5.0324326 -9.183854 0.6993003 2.2076092 -6.5943217 -5.212261 7.9551125 3.4068892 4.411943 -5.737116 -5.1030307 -2.963717 9.020685 3.9354217 -8.724983 5.3254733 -2.097553 12.758012 -4.7622657 4.3605576 -0.19052966 -3.2811682 4.171433 -3.4744499 5.408081 0.30314985 0.16032523 -4.2916374 -2.8352058 3.1521516 -6.8809857 -10.562222 -0.40987146 5.5525036 4.401435 -9.813385 -7.724423 -6.044973 10.487467 -11.21737 2.397993 4.5302 0.14563173 8.362746 -7.733401 -0.15084457 1.0884995 6.4939375 9.326766 6.5348043 2.1179352 -6.2587714 -2.936665 6.8085766 -13.251467 12.320095 6.817159 -6.414132 8.778251 6.325868 1.7718742 -11.273586 4.3235135 9.797523 1.0266106 6.4290767 2.9766517 13.377324 7.538986 -6.7306757 1.0416359 2.4337611 7.3358707 4.0439787 -6.8343825 -7.2974806 8.7299385 -6.714703 1.1749624 -1.5627965 -1.1316662 -7.968685 1.8372515 4.389624 -2.7071424 10.584535 6.5664783 9.96153 -3.9894574 -13.185206 1.6459501 -8.520934 -5.9470096 -10.935917 -5.489326 11.881157 4.391198 -8.792644 -2.3626702 -1.9260013 5.045238 2.3790865 2.8263772 -2.7776923 -3.9289827 3.9255328 12.8692255 -4.544977 -1.2585435 -0.76315355 6.0497236 -8.062978 2.5449271 6.412172 1.0341631 -0.6965322 -2.2436926 3.611754 5.9264874 9.986433 10.139564 4.6349797 -7.2878413 0.37227347 4.5286207 7.288526 3.1464005 3.4783869 3.4592016 2.0610952 1.784478 7.9327908 9.482087 4.1854577 3.8247292 3.9985569 1.0418057 2.8763838 7.777933 1.0927297 -2.5526702 -6.9294868 -6.6732273 2.1128523 3.5425167 -1.2986188 -5.7197857 -0.14416626 -0.24608266 4.6206636 -4.5405874 -5.4160814 2.8461006 -2.4400759 -7.9698014 -5.81303 2.8140275 -3.0141118 6.965031 -0.0014309362 -1.6971861 0.8458727 -0.58122283 3.0794497 4.09647 7.611375 0.22687195 -0.8602209 -7.8621135 -4.6973715 -1.1375726 -4.2326694 2.044836 -2.961453 -0.97929263 -1.7753884 4.8663797 -3.9421093 -5.0659847 7.6747675 1.7129378 -3.4371629 4.2293115 -0.47927082 8.101552 8.062685 -6.314223 -0.6976296 2.0399854 -4.999147 -1.1260966 -3.925936 0.43123874 -3.8212032 -2.550028 2.604552 -2.0891793 8.659407 -2.2551043 -3.5855935 -1.2381885 -0.37807477 6.790621 11.234689 0.008757949 -1.0436836 -4.153599 -2.9961119 -6.768501 -8.740655 -3.3263924 1.8764843 -0.9950812 3.2851806 -9.13041 -11.631771 -2.9992313 11.662863 2.5917723 6.7013516 -2.943419 15.150526 -0.384711 -4.6662445 -15.341654 1.7427241 -2.1048293 5.0758443 6.136219	Glycoursodeoxycholate is a N-acylglycinate that is the conjugate base of glycoursodeoxycholic acid. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a glycoursodeoxycholic acid.
126456450	-6.977584 65.780205 18.433226 -9.603431 -3.0285814 -118.0329 2.5908625 2.096352 59.78937 20.911566 1.023324 -29.903004 -58.318497 39.6409 20.24401 -5.696313 31.696396 -36.00049 -148.759 72.8275 -43.88812 -90.82658 -66.986465 -34.583572 -56.884533 24.239912 11.445639 45.1134 4.785946 -36.91302 18.196186 -19.302265 10.465865 57.53404 104.88942 3.4127185 -28.450708 66.94687 -2.8222811 0.1785217 -70.14679 23.243172 -9.210118 -3.5117242 -28.938002 -5.2739925 -6.841855 38.72659 -17.11492 115.4295 46.162437 -16.646309 51.359154 7.5735874 77.30134 8.154198 -13.680865 59.701344 -24.658638 -19.361902 22.671497 -50.77089 15.994106 57.631256 -34.48351 -7.9756927 36.212387 23.928423 1.5542836 -35.11681 0.566454 34.966248 -61.153973 24.739092 0.97386074 -28.65135 -90.11219 74.13817 1.0829068 28.974745 -61.100838 -43.657146 -21.589388 21.829416 33.612885 -24.083096 52.87909 21.733854 62.651752 -22.315619 -6.744815 -12.622724 -7.4198484 14.468066 -15.261545 -11.88621 44.05158 7.3879247 1.7436519 -15.821654 63.164288 -4.565134 -76.33502 -11.442044 53.16313 19.592058 -8.118415 12.086674 5.6305666 33.771 -43.629005 23.07511 14.080104 -8.799851 92.73181 -50.501976 -33.13144 28.942488 62.762398 41.910957 49.25173 23.978462 -84.26499 -19.980198 35.480568 -113.369156 94.0368 60.989845 -73.94657 45.875565 7.0705385 19.138458 -75.01078 89.75943 132.5918 17.414385 28.636734 -13.216216 97.27775 72.45397 -43.094482 -4.6062055 18.339272 30.43223 124.21473 -57.508476 -43.265095 99.82447 -70.5487 13.291509 49.292107 29.68231 -56.41039 19.850502 -2.2263749 44.26681 114.95415 68.34891 105.43854 -31.319305 -100.007744 -0.040726826 -53.15581 -4.8816257 31.113892 -18.793129 165.31386 35.766415 -58.06078 0.8280455 44.56239 62.081608 47.745472 -23.09702 -21.62684 7.2053943 87.99919 74.74102 -26.25671 -16.294258 -60.41197 2.473868 -65.553215 3.2550187 20.659344 -10.331226 23.333035 -39.838715 30.425291 0.6744758 44.047157 43.404514 16.401403 31.441963 5.225171 43.770023 22.680243 10.936469 12.668188 6.6459017 -2.4882703 -3.1964698 41.16815 80.09271 40.547974 -5.7215543 -11.206835 -2.6621385 -0.51998025 47.25745 21.024508 -15.203417 -45.5047 -21.849592 -24.04578 46.96642 -13.878166 3.3792982 36.52284 -29.913925 -11.161977 -11.823162 -2.7583456 62.891724 -44.339146 -59.627426 -58.335133 23.516134 17.227438 29.711851 5.9168105 23.722157 11.98234 5.683832 -2.3775089 1.9284115 69.404625 3.083552 -79.090294 -43.941753 -15.802497 -11.511427 -6.3868723 -9.853924 62.588493 4.8270493 -0.03558953 -39.678085 -14.954616 -11.954016 31.165157 19.503517 -31.848621 39.42234 36.29698 45.2641 7.0436034 -92.37403 -31.000364 27.066145 -40.259323 -34.18906 18.292913 -6.2726326 24.28032 -27.03265 45.949787 21.61727 54.922623 -18.964737 5.2204075 9.769384 -2.9966028 -5.5008574 96.352104 89.717674 -10.656302 -48.036358 32.36943 33.872063 8.004274 -22.126963 8.997566 4.6419005 61.56863 -51.724327 -41.572178 -18.918434 67.32 12.670834 29.983953 -46.68941 108.22762 -21.97086 18.658998 -92.454155 -20.085283 -27.522936 48.97874 29.656593	Alpha-L-Fuc3NHb-(1->4)-alpha-D-Gal-(1->6)-beta-D-Glc-(1->3)-alpha-D-GalN6PEtn-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a decasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 16 and 18 lipopolysaccharide (LPS) core region.
177281	-0.1380511 2.1529274 -2.270053 -1.9700847 0.5326456 -2.1946063 -2.7459056 0.9005364 0.16760907 -0.5035171 4.2245946 -3.454701 0.6537694 5.237243 2.3872516 0.5760815 3.3179748 -0.058351636 -6.6787753 2.2028263 -1.6189308 -3.1381774 1.2974119 -2.1314461 1.3570253 -0.6979114 -0.21454579 4.6316752 -0.36681572 -1.3899344 -0.28366876 -0.8460627 3.1389308 3.1032305 0.5119116 3.1796434 0.75971943 0.77999294 0.38167113 -0.8686136 -0.8006818 -0.039558627 0.851549 -4.534777 -0.17588268 -0.6348111 4.0444894 -2.7011347 1.2039442 3.204338 2.2460654 0.23363802 2.0172997 2.3272636 -0.64418936 1.7686881 -3.573948 -2.30071 -2.2494385 -0.59231234 -0.9178494 -0.40569454 -0.0726563 0.6458595 -1.2213104 -0.16029188 0.46225226 2.4626744 -1.4837943 2.622368 1.829608 0.43705723 -0.2074601 -0.7758376 -0.95557624 -1.9219778 -1.768192 3.1298606 5.171135 3.652615 0.8452556 -2.2544293 -0.06485447 -0.3060515 -0.6973079 -1.0065299 -0.34072205 -0.7376028 4.206623 -1.6683536 -0.5247935 -2.295998 0.08452505 0.9073046 0.44030932 2.3184597 -0.13672633 1.7151123 -3.195127 0.3386712 0.9527631 -3.8913975 -4.4302163 -0.9386851 2.602372 0.47971004 -0.7516747 -1.5169637 1.062598 -1.0253304 -2.1240995 -1.3942924 -0.98037404 -1.4400405 2.8226428 -2.0501027 1.6413106 -0.20391922 -0.14160636 2.5697098 1.3295034 -0.5778865 -2.992361 -1.7755747 3.1258004 -2.515917 2.1401443 0.92584133 -1.4925258 1.1242279 1.3079474 0.27179873 -4.680766 0.69139546 4.1360865 2.4513974 -0.12521222 -1.3178965 2.675641 3.5321522 -0.75351334 -1.3735386 -1.4903469 1.4774314 4.352859 -4.3157396 -1.5970994 1.7286094 -3.4432507 -0.3223129 3.351148 -1.4387511 -6.956634 1.2246624 -1.0065796 0.8752386 3.3171246 0.5925347 -1.9627098 -3.165419 -0.7028597 0.038823962 -2.09777 -1.4461709 2.821939 -2.3405836 6.176335 3.028339 -1.519711 -2.0085356 -1.0122764 0.7143553 3.7630806 -1.6613973 0.8479667 -1.4420215 2.202549 -0.25140864 -1.9113284 1.2558469 2.5984387 -0.42952895 -3.5895433 -1.5528667 1.975739 -0.6654494 -3.6041336 1.5577297 -0.82842433 0.8331215 3.035789 0.5842034 -0.017409332 -0.670314 -3.706449 -0.4683532 1.0607761 -2.8677692 -0.66134495 -0.97487044 1.1913011 -4.745208 1.7635742 1.342413 0.015816577 -0.35600978 -0.6140902 -1.225318 3.1199741 0.676682 -2.0955167 3.7975938 0.5506364 0.41059107 1.5309343 -0.45761833 -1.1447682 1.6032237 -0.3403246 -1.7461123 1.479073 -3.7010524 -2.5745528 0.1236065 -2.5067427 -0.92185235 3.1607091 -2.8692644 1.0500127 -2.6850343 3.140338 4.062443 0.7388303 -0.35103193 -1.9977171 0.16679579 -0.9891006 0.318729 -0.4447844 -0.14833379 0.15957075 -3.3754838 -1.4529775 0.73290926 -0.020397052 -1.1222253 1.6829175 0.43690348 -1.5535142 1.2065462 -0.3855871 3.0190163 1.3505847 -0.5489868 -1.7597821 -1.1452677 1.327517 -2.1583242 1.1083395 -2.2621634 -0.07925823 -1.317253 -2.0509868 1.9233028 -3.4717007 -0.28970307 -0.0039159656 0.661586 0.025328606 2.0845282 2.4058645 -1.3498468 0.27655196 4.5075655 3.4900196 -2.7637885 2.3650844 3.4701996 0.30725873 -0.33437812 -4.674513 -3.284815 -2.5636375 2.714304 1.6944985 -1.8859931 1.5758181 -0.07507408 2.39706 -0.05458895 0.25917017 1.2675241 2.46805 -2.0004168 0.9623774 -1.996555 1.6341724 0.72324455 0.2927616 0.7835853	3-chloro-4-methylcatechol is a chlorocatechol that is catechol which is substituted by a chlorine at position 3 and a methyl group at position 4. It is a methylcatechol, a chlorocatechol and a member of monochlorobenzenes. It derives from a 4-methylcatechol.
71298052	-22.14905 50.97572 29.235662 -5.7821054 5.8291087 -144.91138 17.99052 -2.3843715 87.78578 32.934547 -1.334906 -34.665405 -69.53808 43.25708 39.05426 -23.394432 38.862225 -65.88547 -173.28656 83.865524 -42.980137 -111.02042 -83.7455 -37.236607 -65.65162 15.468036 21.230293 46.526848 10.921009 -45.727047 18.423006 -15.281911 21.704567 64.99326 123.24403 1.0126201 -37.951626 77.63528 18.59664 1.0205637 -78.910126 32.66972 -14.581471 7.793883 -22.843218 -1.4601336 -7.8330646 53.26231 -8.064712 155.4493 54.594475 -24.101171 75.44662 14.545647 115.42378 -0.19692795 -28.308573 73.35391 -28.944836 -17.39341 33.387756 -53.27198 8.056963 40.772163 -47.236744 1.078522 35.205585 28.005983 -2.8265495 -54.419098 4.8400826 33.838448 -80.116745 32.748383 -1.8025508 -48.914326 -129.77722 82.08152 -5.613817 19.314001 -73.95507 -52.977097 -41.039635 22.586796 43.96795 -19.11773 65.524254 20.935617 61.182213 -25.21135 -10.81902 0.77667403 -2.3123798 29.467787 -16.244915 -37.196674 64.679924 19.930395 1.3605596 -27.390865 73.298874 -6.1850033 -101.955215 -4.7933865 64.21658 30.2565 -11.281995 5.4835067 12.390012 41.54152 -55.208317 46.47513 25.57583 -13.26491 107.855446 -69.75669 -31.820404 40.378624 75.93503 60.216118 68.848206 26.5688 -83.26451 -26.793701 52.813988 -146.77852 123.4767 59.817654 -90.17284 60.98673 1.2178587 31.870806 -95.18472 127.01609 155.44836 33.523445 36.16852 -26.135336 117.46798 102.11532 -61.260048 -2.9899638 25.554 34.83926 163.97253 -61.176247 -55.327072 122.87994 -93.86351 15.840838 63.12195 32.29789 -70.644035 30.870476 1.0038154 41.79477 135.41293 76.76603 148.43097 -31.40799 -139.1787 5.3993864 -67.5198 -3.8816445 45.36959 -20.373236 205.06999 59.0739 -84.96079 0.30655658 59.385185 82.5193 62.07928 -17.091444 -24.502657 1.3575083 100.38388 96.92929 -24.839275 -18.804554 -78.08905 18.373133 -71.80672 3.389009 8.759313 -25.87657 19.22947 -58.78384 27.241629 -6.071751 49.21735 38.942844 19.389503 49.767628 6.8911796 52.87259 13.361483 6.7010202 16.732634 19.299381 3.8916795 -13.629887 40.429646 101.98699 38.841713 -8.336282 -16.214178 5.211653 -5.6190114 59.421467 13.789136 -22.45555 -55.427906 -30.810017 -37.892494 63.897728 -17.843771 -0.43252432 36.281284 -42.21848 -16.620367 -2.1376042 -7.296004 70.08441 -31.978876 -68.913734 -72.46935 26.569912 31.897713 40.898884 -2.048127 19.23077 18.319008 7.2219877 -15.258669 13.087929 79.32622 -7.544143 -104.989136 -46.480495 -20.07452 -6.799577 -0.2348592 -22.612421 61.041492 17.260944 13.014841 -53.921955 -20.597244 -14.528636 25.773682 24.716986 -45.526722 40.97866 45.0765 61.336006 0.99818146 -108.61131 -46.453808 26.880634 -50.64764 -49.71947 18.553404 -12.764254 16.602816 -31.752232 50.698982 45.22526 77.03716 -19.208693 8.259656 3.7090747 12.279283 8.4785385 113.09365 101.637924 -14.28142 -50.66764 56.215385 49.6696 1.3989619 -19.950336 18.355585 4.3676586 73.56994 -67.096085 -42.324245 -27.859379 90.04015 23.260416 41.64759 -45.603203 128.27895 -12.623726 34.82089 -112.18992 -21.50908 -27.542023 62.87403 28.97025	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is a branched amino oligosaccharide that is an octadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear heptasaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-beta-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.
83213	1.6867745 8.860709 -1.2055163 -4.3583746 0.6297634 -5.6343336 -8.620739 5.434542 -2.0013554 3.5218744 6.8915043 -5.6399527 0.37012646 5.9516983 1.8778713 -3.315884 1.469187 1.6294886 -7.954416 3.5536823 -4.77888 -1.4455943 -2.2283895 -5.299028 -3.12582 -1.5898631 -1.0622568 5.9363465 -3.3646498 -5.708759 -1.5551386 -1.6566528 1.4730256 2.5767238 0.84010166 4.6097503 2.8601916 4.4397 -0.20929673 1.2104639 -3.6285434 0.67931753 1.3372943 -2.418905 -3.4736207 0.16676524 6.367459 -2.5476146 -1.6352841 0.50647837 7.805202 -1.3837521 2.5485978 3.6147356 -0.48277873 -3.244266 -0.03628798 -5.10756 -5.3023806 -0.12149495 1.0498637 -1.4989369 0.26421598 1.3369749 -0.32291514 3.0438015 0.19780172 0.16777027 0.106528744 2.531356 0.54230535 -0.044673532 -2.0282156 1.160387 -2.940221 -1.7522442 -3.5342455 4.883219 6.66143 4.783085 -0.22503707 -4.843458 1.0441735 1.7037892 -1.4837029 -2.4892871 1.8899171 0.5361029 7.0883174 -1.1094255 -2.3341906 -2.7675276 0.8324896 1.2300127 -1.3188626 1.7002738 1.9658657 -2.029893 -3.4886832 1.229086 -2.5665882 -0.9571312 -3.3827221 -2.0376382 -0.9737975 -0.16558157 1.8291245 -4.9859886 1.9973986 2.4891708 -3.2134607 -2.549184 -4.173356 -1.5556412 5.003388 -2.438055 -0.024691656 1.924521 1.5007474 4.990424 2.8040452 -1.3063984 -6.3502545 -3.285688 6.01877 -5.909859 6.6603 4.683037 2.0161524 2.2879438 3.6975336 -2.1596072 -7.027372 3.6506605 4.425516 3.8301034 -0.26666924 -5.1027384 4.5775747 5.3902097 -0.007508643 -0.118522316 -1.2398839 3.7508333 9.313323 -6.286677 -1.5426222 6.7626333 -5.002501 1.1165314 7.364941 -3.3506324 -7.6579933 -0.4527194 -0.3265381 0.4191518 3.574449 2.184097 2.8169918 -4.0566177 -3.523238 -0.29425964 -6.6567097 -2.040404 3.6129546 -4.682329 9.383785 4.583513 -4.9669523 -2.2284458 2.4211 -0.29359844 6.116821 -2.5143952 3.845096 -3.1205683 6.760751 2.7602682 -4.885398 -1.156814 5.173577 0.05380248 -4.6994047 -1.791463 2.156817 1.5248927 -5.924341 4.7724495 -1.687388 0.2576949 7.612914 1.5878923 -1.4489961 -2.7227418 -6.495733 -2.7243605 0.8149043 -0.73861927 -0.4578258 -0.06308799 -2.2603993 -6.9820313 1.1275797 4.152459 -0.0016264003 1.5949425 2.5123713 -1.8331493 5.7029276 5.287016 -1.4172621 5.1498337 2.0216534 3.2374167 2.921892 0.27009004 -1.6726013 2.057224 -0.30207068 -1.1399522 2.2238076 -6.241559 -6.4276834 -2.9988992 -6.446412 -0.6442765 7.7368317 -4.1835756 1.6679415 -4.422356 0.26713434 7.8630557 1.3614893 -1.5393963 0.13249058 1.2784439 -1.6335078 1.6603161 1.8729893 0.30339018 2.2421806 -5.2650094 -4.357631 0.2682504 0.88660246 -2.3351865 6.2571616 1.5123359 -4.904496 3.1298938 2.622946 5.851635 6.8880444 -3.522513 -5.603758 -1.0525788 3.397919 -5.473421 0.36881343 -7.125896 1.0786467 -2.403326 -3.6138535 1.731743 -3.3480966 -1.403275 -3.0259209 1.5047959 1.1778901 3.3922377 1.521958 -0.5815447 4.4226017 7.1173553 10.2877035 -3.7618105 3.26471 0.8786522 -0.16438136 -0.29352427 -5.7715917 -5.008601 -4.35875 3.1270704 4.5256357 -2.186564 3.301008 -1.8795553 1.8514311 -0.67957836 4.763512 3.717197 5.3984904 -4.1818147 5.098237 -3.0811074 0.74059784 1.0342735 1.1129669 3.646859	Metronidazole benzoate is a benzoate ester resulting from the formal condensation of benzoic acid with the hydroxy group of metronidazole. It has a role as an antibacterial drug, an antimicrobial agent, an antiparasitic agent, an antitrichomonal drug and a prodrug. It derives from a metronidazole and a benzoic acid.
3081936	-2.3292813 3.9642706 -2.6390753 -1.4542346 1.1499777 -5.445921 -3.6829903 2.4343996 -1.9679184 -0.7799178 3.203074 -4.9312468 0.88115346 3.8366644 1.3281714 -0.4449144 0.98131484 1.2448952 -9.480871 4.6442924 -4.846481 -3.3383963 -0.38709027 -4.6224456 -0.15294537 0.36096147 -0.8819728 3.7495048 -1.8360217 -3.1626198 -1.6628801 -2.1520836 4.668998 2.5833237 0.81933284 4.048675 1.2198114 2.293519 0.54490685 2.3199868 -1.7752265 -0.1556737 0.03224717 -3.2544603 -3.2744257 -1.0307925 3.6464117 -1.2083759 -1.6108599 2.7329612 3.31011 1.1656854 2.5122848 2.7210035 0.62457037 -0.781586 -2.0460148 -3.109864 -3.7100759 -1.6449096 -2.2691996 -0.3235247 2.255435 3.0495644 -3.3637528 3.3494372 -0.23006685 2.3890662 -1.248457 2.1665359 0.55526334 4.3730974 -2.0402353 -1.326718 -1.7439587 -0.032981906 -2.005049 2.725144 3.9092624 6.864631 -0.0652526 -1.726073 0.48844552 1.3780615 -0.8069665 -1.1470577 1.6733706 0.54593354 4.0013685 -0.18220392 -0.84803545 -2.1741765 -0.72328174 1.7223715 -0.28689182 1.9708548 -1.3846394 0.46375692 -6.247288 -0.31581298 0.3834665 -0.4358951 -4.886979 -3.139556 2.5396116 -1.347485 1.9285799 -1.6564814 0.03209506 0.59576625 -0.042492904 -5.329285 -3.7311738 -1.6213168 3.2148085 -3.2074642 4.6754494 2.1825957 1.3339627 4.9412518 0.93468374 -1.7076881 -5.2901635 -0.040920928 3.8844228 -2.9533806 3.8832514 4.221694 0.45632568 1.088607 6.375077 -0.025274463 -6.045539 3.3570216 6.698039 1.6241732 -1.7371666 -3.793315 4.252439 3.9532223 -1.2428001 -0.119426414 0.68070155 3.7431874 7.5961843 -6.190321 -1.8333366 2.4525316 -5.5903854 1.7548189 5.1286716 -1.6429542 -8.871301 0.76678157 -0.26838088 0.43655252 6.179145 0.433985 0.3249817 -4.871083 -1.3925145 0.67722875 -2.7785 -4.1421447 2.7606292 -5.5969157 8.191315 2.8948135 -1.9231768 -1.8299009 -3.0139105 0.7389014 4.749069 -2.2438543 2.0842745 -2.719006 4.879915 0.09240535 -4.060334 -3.5287719 6.64298 -1.8356807 -3.9276214 -1.6826545 5.7379246 0.62627876 -5.2116003 1.739709 0.0049873088 0.01325669 7.6430955 1.393894 0.5300672 -3.1094434 -4.390135 0.2551263 1.9833063 -1.1235323 -1.5526724 -3.108472 0.09190764 -7.340742 2.5694516 0.055891104 0.16650002 1.2396299 1.2868123 -1.1973832 5.284435 1.9536532 -1.2931509 5.9274006 1.632455 0.7990947 4.848801 0.857727 -3.6895607 1.4058716 -0.062536575 -1.6749096 0.9841553 -3.8182247 -3.7607563 -0.57105935 -6.498294 0.16707124 1.1753634 -3.503154 0.70931804 -1.0891733 1.3614616 6.072529 0.29903176 -1.3484988 -1.1808863 -0.026452864 0.7894455 -0.011735242 0.235756 0.8430783 1.0963188 -4.232445 -1.8217211 0.82005805 -0.40371016 -2.836991 1.7935783 0.20180741 -3.3130271 2.0701811 2.4968529 4.026882 0.70385456 0.069456905 -5.0872555 -0.2802633 4.3075733 -5.0952144 2.1973586 -3.0769095 -0.8491575 -2.7172852 -3.188872 2.310247 -3.7019198 -0.76329464 1.5962429 1.0892816 1.6939056 0.9367427 1.0139554 -1.1732409 1.089058 6.82728 7.787 -3.4669876 2.1953337 2.9944928 -2.1266916 -2.1595392 -5.1422696 -5.390477 -3.6837263 4.398689 3.192657 -2.9143825 3.1446774 0.49448186 3.5983078 -2.0203485 4.0291758 0.7968736 3.6692994 -3.848196 1.2241848 -1.1637032 1.1495515 1.757014 1.4882067 2.3177557	7-chloro-L-tryptophan is an L-tryptophan derivative having a chloro substituent at the 7-position. It is a L-tryptophan derivative, a 7-chlorotryptophan and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a 7-chloro-D-tryptophan. It is a tautomer of a 7-chloro-L-tryptophan zwitterion.
91859258	-2.327127 9.6331835 5.842348 -0.01698343 0.92930377 -25.047787 2.4111876 -0.91676736 15.456633 4.9076033 -1.6525576 -7.154688 -12.516331 10.375101 6.412874 -3.263135 6.6705704 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268465 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.2094176 -6.1807647 2.5901737 -1.5200398 4.106867 10.553971 21.651543 -0.8504305 -6.4560146 11.793383 2.688532 -0.27513066 -14.779298 3.548127 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929898 0.50187653 17.737722 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477346 -2.0348852 2.149269 -8.80338 -8.832501 -6.0497727 2.8151631 5.634663 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.5079725 -1.5093744 -0.9675826 2.2456665 -0.8849634 -6.8859825 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127221 12.198043 5.784292 0.05041632 3.8765001 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763753 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976498 18.285799 26.465326 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916312 0.7550255 5.9930053 4.4381948 26.932392 -7.2063165 -10.398539 18.721075 -15.527658 3.4320884 12.275757 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696689 -2.9476354 -0.7403698 -13.8894005 2.8463154 -12.124667 -0.4190532 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.742531 6.607508 2.2565207 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.6887306 -0.17064288 10.499933 2.9981654 -2.3677135 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.50390995 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394155 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.533235 -3.2487824 -1.6534991 -1.437134 10.91601 3.7739246 1.395242 -8.576841 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710343 3.9322748 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372954 0.2677956 0.45074913 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.7428737 -5.876205 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.9200106 9.933538 4.575466	Alpha-D-Glcp-(1->3)-[beta-D-Glcp-(1->4)]-alpha-D-Galp is a branched trisaccharide in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->4)-alpha-D-Galp and an alpha-D-Glcp-(1->3)-alpha-D-Galp.
86289355	5.6512027 7.24208 -4.5916 -1.6726229 -2.450604 -2.731223 -7.851326 1.5689714 -5.0064178 3.327265 7.1154127 -7.7468896 -3.5366926 11.952658 1.0412126 1.5159502 9.597956 1.4540762 -6.0784435 7.184323 -8.514313 0.18236783 -6.100857 -4.803793 -2.2663348 1.0959779 0.103641674 11.54278 -3.2571657 -0.293516 0.9987539 2.463035 2.6179643 8.0612 5.6466923 -1.0081822 0.42407548 1.6961461 -2.5520613 -3.0305877 -5.6460123 2.4357328 7.95736 -0.16835834 -0.5828905 -0.67995816 7.688825 -5.2553234 -2.6495252 3.9412494 3.8378842 -0.30897245 2.3381917 1.5242245 -3.0927122 5.8587914 -3.7350845 1.5548631 -6.423807 -1.7540486 3.973868 -2.245174 -2.3040395 5.90648 -2.8486042 0.4721093 -0.8059511 4.0642242 2.0860872 -1.2113215 -0.9435384 2.527598 0.03691625 -4.434357 2.0828907 -5.8921084 -2.854547 13.950351 10.329196 7.9011803 -1.3391685 -6.2286572 -1.1029711 6.9381847 3.6228414 -6.131033 0.5097603 -3.8712163 15.117134 -6.8665786 0.8053831 -6.1952786 -5.615956 2.623153 -3.3523188 8.601848 -1.9811729 -2.6846466 -5.1555343 2.1165912 -1.5538287 -10.439046 -10.7526 -0.20406829 8.089818 1.8697008 -5.0689955 -5.536114 -3.2253463 5.7008314 -6.567157 -0.45415616 3.240725 -0.834275 10.59213 -8.532316 2.097286 0.53619456 4.414951 10.255705 0.8967961 0.9303205 -7.7367086 -3.2467382 9.730043 -7.9298043 10.71537 3.2177258 -0.07894932 7.441869 5.096594 1.6603378 -13.158065 7.1435285 11.607854 2.3909535 5.624215 -1.8114399 2.6179528 8.45312 -3.6592917 -2.0341396 1.8357573 6.4115047 5.2536926 -1.0198318 -6.5030293 9.30479 -4.103368 3.039913 1.9402484 -1.1994364 -6.4533973 -0.6069041 -1.5725806 -3.257757 5.9241924 0.6004496 2.7813418 -6.7461543 -4.082025 -1.4709419 -11.639493 -2.977893 -3.2733066 -7.9738407 10.198314 3.4085557 -1.8144356 -5.170084 -4.975489 -0.73468506 7.3066273 -3.0843282 -0.683743 -0.18390837 -2.0349615 5.6195273 -3.5191302 3.9878013 4.5765686 3.1014483 -5.53679 0.8368824 6.6254754 -2.1443117 1.4591138 0.50152504 -1.0300139 2.3970308 9.432418 3.0911925 6.579732 -2.7550426 -6.1791353 -0.72247887 3.4971318 -2.300248 -1.9392611 1.4683228 7.0178657 -6.385396 4.917072 5.23318 4.32894 7.8749137 0.55752486 0.082451984 1.5003536 9.126069 -0.05786854 2.361627 -1.0951854 1.4667337 8.490057 2.129292 2.1894827 -5.7050447 -6.6649323 0.6196259 6.1841817 -8.991149 -6.1120887 -6.103561 -2.0683463 -5.788526 1.7796978 -4.2246785 -0.1779376 0.59565073 -3.2367284 1.9920977 4.9547377 0.8000536 -0.78336334 3.469761 -0.49311477 3.6369214 1.056279 -3.7929347 -1.2861391 -10.21564 -8.07483 2.2775595 -7.080638 -0.70213115 6.6102014 3.7160497 -4.2969656 -0.20883587 5.0131264 5.8318963 6.97736 1.734243 -6.390627 4.69631 6.20775 -8.381973 1.1718863 -7.086519 -6.197023 -0.017530449 -5.282191 4.338068 -11.3315115 -3.9503129 -2.226102 -1.4310801 5.413007 8.1673565 1.5081763 -2.7596204 -1.8899674 9.50484 11.767237 -7.336562 -1.7920312 -1.9531225 -3.6585796 -6.561682 -12.445723 -8.710897 -6.8292093 5.316912 3.796206 -10.554819 -0.5691267 -3.727927 8.337165 1.414308 2.628528 -4.1900945 11.1411495 -1.6569515 -0.200483 -8.466917 1.3705145 -2.55953 0.13737349 6.4522824	(R)-tetrindole mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of (R)-tetrindole and methanesulfonic acid. It contains a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole mesylate.
23635044	1.4411201 8.043417 -1.9519799 -5.3220716 0.70518637 -6.4338274 -8.573822 5.5301127 -9.219664 5.536881 4.5218544 -6.142126 -0.28014547 5.688214 1.86354 -4.4802713 5.4787016 1.8684669 -6.9416747 5.8319926 -7.101762 -0.17311662 -4.576735 -9.467453 0.025882326 1.2666556 0.26179236 9.512051 -3.3163278 -7.9224215 -2.9588325 -0.4194411 0.10580915 5.2024403 1.1841393 3.4688056 3.3455486 6.570487 -1.6887207 2.1874704 -7.1250167 0.4336735 7.043752 -1.6570805 -7.122542 -0.59558517 6.675605 -4.536224 -2.9818501 2.0907173 7.590799 0.79933333 3.4493282 2.2261312 -3.5437853 -0.28365752 -1.4016279 -4.6704726 -5.7530513 0.13469787 1.639134 -2.8853147 0.70348114 6.8252215 -2.2945008 4.1018887 -2.4888952 -2.4311216 1.1761644 1.9309257 -0.88799906 4.1432385 -4.318583 1.4519615 -1.6625274 -3.4724681 -0.72457194 7.8896565 5.622869 7.4610367 -0.541748 -5.5522285 1.5239127 3.168519 0.08754489 -4.9545965 4.2388706 -0.47279593 9.817198 -2.706826 0.518527 -3.9832442 -1.5491669 1.986445 -1.8728029 2.8332014 -4.1886945 -1.835894 -6.367121 0.47550875 -3.1053903 -4.3256545 -6.8468084 -3.6917021 1.2942922 3.1918244 -0.946698 -6.007737 -0.3191812 4.6578035 -3.5395997 -3.6779525 -6.5704837 -2.553119 6.187333 -5.36543 4.1597266 4.1388955 0.25753033 7.896404 1.1537069 -0.12739827 -6.1053705 -0.3438055 8.534835 -10.257572 6.843611 8.4091015 2.4789696 3.1206143 9.684538 -1.0708201 -11.327256 5.191988 7.5969152 2.5610132 -1.2476865 -4.059656 4.4581747 3.0522666 -4.6292386 1.6081045 2.272015 5.100116 10.411818 -7.4288015 -2.9049327 4.853566 -6.865366 3.7325184 9.143551 -7.4775577 -10.348711 1.470845 -2.5290215 -1.1015202 4.386355 1.6110644 6.4461927 -7.3266106 -6.807833 -1.3352883 -8.559926 -4.2482853 1.6108212 -5.004756 14.0878105 5.1558824 -3.2549653 -1.1534247 -0.66873133 -2.0566902 7.3844433 0.8824084 3.3631363 -4.440838 6.4605618 2.5853808 -11.627986 -2.5560408 10.7385235 1.1472867 -7.336416 1.3635292 6.74529 2.5453396 -6.396962 4.478508 -2.7011154 2.5361881 10.9977865 0.518471 1.1443989 -4.3199525 -5.892 -1.8308092 3.827374 3.1215267 0.6492225 1.3289065 0.15677813 -9.194036 1.784241 3.9628057 2.4066648 1.3685296 3.858933 -0.9321294 4.459559 6.2021227 0.17656687 6.7863708 3.1136608 -0.44095314 8.122758 -0.5231141 -4.7532167 -1.8900099 -0.33469176 -2.5223982 3.682512 -6.8972125 -7.8785253 -2.6045492 -9.4921465 -0.15412492 4.238059 -0.44635674 -1.5004818 -0.779757 1.3126646 4.8524513 1.0835648 -2.243671 -0.3992833 2.7730784 -0.53544706 0.8105767 0.77228355 -1.6201719 -0.43884912 -5.7656302 -5.8800817 0.6084633 -3.7307773 -5.1454177 3.2597113 0.9604641 -7.8074164 2.7740793 6.771217 5.9852962 4.6055408 -0.40751904 -4.6045256 1.4669635 7.5248547 -5.5872693 -1.0005982 -8.43769 -0.9911476 -3.4194787 -5.8453126 2.8955722 -5.4167027 -1.5208986 -2.4809816 -1.4602776 3.387908 4.936798 -2.0993264 -1.085972 3.013411 7.903189 11.843845 -4.244741 -2.1419382 1.6969638 -3.6871963 -3.7252772 -10.302288 -6.8415494 -3.8255289 3.6745706 3.6697288 -2.4960651 5.4437394 -2.95513 5.951394 -0.42652348 3.8857322 -0.40100524 9.400085 -2.76336 2.32245 -7.558915 3.0589843 0.19773278 2.7344487 6.3184075	Carboxyfentanyl is the dicarboxylic acid monoamide resulting from the formal condensation of aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with succinic acid. It is a member of piperidines, a monocarboxylic acid and a dicarboxylic acid monoamide. It derives from a succinic acid.
22138077	1.4240334 1.6650447 -1.8123293 1.092974 -0.49696255 -2.2432742 0.12776378 0.2732481 0.8279375 2.3350873 4.0270934 -3.4004529 -2.3083832 1.5189099 0.5182502 -4.445018 -1.571224 -1.5925002 -3.1066453 2.2380638 -3.924441 1.3235846 -1.3251557 0.6929571 -0.4002827 -0.57059735 0.036948353 -0.50977606 -2.7439635 -0.33797148 -2.1642942 -1.5928836 -0.32562608 2.2575784 0.5957711 0.09698975 -0.9899898 2.9396336 -0.70571554 2.550537 -1.4053512 -2.1089752 -1.2034309 1.690889 -0.37522316 1.3908911 4.377858 -4.7298036 -3.854797 -0.37415987 2.5042 1.2740552 4.128334 3.239277 1.2344743 3.3524535 -1.670509 0.9459147 -3.282667 -1.3759904 4.732606 -0.88242114 -0.66599345 -0.7603798 -2.1953244 0.7850276 1.7455784 4.207156 -0.9618969 0.4589233 1.5175551 -3.053268 -2.0050662 -1.62306 -0.009295762 -3.0335896 -0.8077937 0.769032 5.6750555 3.6793804 0.9004937 -3.2787147 -4.305911 1.6085607 -1.4246106 -2.929792 -0.6882632 4.0570903 2.5381954 2.5044863 -0.5391491 -1.0224535 -4.2622185 0.61483425 -3.2776663 2.6443179 5.7295 -1.5190891 -0.13585742 1.8155335 0.44997972 -0.9577569 -4.512257 1.5641565 -0.5209327 -1.4966122 -0.14787494 0.50124216 2.0339112 -1.503553 -5.589091 2.0949123 4.092275 -0.67792475 3.5072784 1.540637 -0.29011542 -2.809364 -1.8130622 2.3949437 4.252743 -1.7318314 -4.189865 -2.4003243 -0.30721098 0.41118523 2.6716778 -0.87146866 0.062051266 1.5640801 0.37763432 -0.062206477 0.3276076 0.19310719 0.4457382 -0.9148356 6.415652 -1.3025551 0.8903721 0.2170471 -2.3411894 -0.34935135 -0.1643549 -0.88789445 3.7149682 1.9185109 -1.7589111 2.9585817 1.4642735 -0.51319563 2.370383 -2.7780662 -0.4316634 -2.3489006 -0.34499907 1.5906622 2.9096668 -0.656074 -1.3102759 3.1147738 0.4490813 0.029833585 -3.8194923 2.7134342 1.917879 -3.5938947 2.6705592 0.098355055 -2.7817621 -0.62918335 2.2855341 0.02822651 2.4938347 0.24202988 0.28016937 0.67557734 3.4797513 4.291942 1.5390327 -1.4280269 -0.23656763 3.6877525 -0.8288596 -2.4117365 -0.2904811 0.946445 -1.0168568 2.1177685 4.7932377 0.2847448 2.848296 4.2462716 1.2593468 3.096473 -3.4869666 -0.7533953 4.101769 0.072491564 -0.23685783 0.49233347 -2.0989037 -5.215012 3.7933574 5.0361395 0.95316553 1.2790912 1.0121582 1.8946981 2.913294 5.6399946 -3.3313649 1.6191185 -0.9644184 0.8783773 1.5152442 -0.9250107 -0.36163002 -0.29760987 -1.3368547 -0.28873885 -1.4702922 -5.0526743 -1.0105648 2.872799 -0.65399504 -5.2585597 1.0162163 -0.8631282 2.982346 -0.38222098 2.7742252 4.836935 0.80640286 4.235165 1.047518 0.96243095 1.0352153 0.53034794 -0.41062546 -0.038986444 2.530532 -3.6985414 -3.573527 1.287553 -0.4533857 -0.6477351 3.7213519 0.25107408 -2.5957406 -1.7743883 0.19401163 2.0628922 2.1139936 3.125835 -2.0549202 0.47189492 0.18650605 -3.0796232 3.071331 0.64423573 2.2696927 -0.40304118 2.9335918 1.3053682 0.49488804 -2.2282417 -0.15141135 1.3040643 1.6307371 2.7543333 2.7901692 0.4175974 2.5404594 4.630392 5.635727 -1.8358699 3.7899566 -0.7247357 -0.078981906 -0.86141676 -2.0200453 -3.9957423 -5.149036 2.8051863 6.484001 -5.962364 1.486622 -0.6514078 1.010149 0.69350225 6.3428535 -4.8549027 5.4713526 -2.9378126 -0.71447456 -4.3362446 -3.4178586 1.9577816 6.020869 -0.95874166	Manganese(II) sulfate pentahydrate is a hydrate that is the pentahydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.
5281990	7.689076 10.254672 -2.0736694 -1.7136687 -1.3696308 -4.128117 -1.4266227 4.598943 0.67757666 9.403699 10.708489 -8.273107 -0.729346 11.319868 2.226741 -2.2831566 12.51166 -0.63065565 -12.061655 4.4934735 -4.822519 -10.011475 -10.473135 -1.8699839 -9.441014 2.8226237 -0.6605175 15.917058 -2.2692099 -5.522118 -0.050136782 2.814763 -0.39779037 5.128128 13.050521 -0.0950988 0.11253183 5.7047935 -3.2996047 -2.4862921 -4.8295774 2.4592896 6.994596 -7.542783 -7.9492064 0.007258339 2.702957 -1.6791421 -1.6061735 1.9945576 8.767127 -5.1438966 5.384732 5.011754 5.900586 4.5542283 -1.982017 3.7467268 -4.4854393 -4.0904865 6.9464827 -7.0195775 0.89028996 14.838665 -2.6455712 -0.4219318 2.4845011 1.7488301 7.0745883 -2.4357266 -1.3948925 4.0492063 -11.71159 0.78182817 4.4780345 -1.6372136 -4.880834 9.912659 4.0619154 1.9983952 -4.176426 -2.6605563 -2.700912 5.81476 0.6907604 -2.3344274 6.2025023 -3.8198688 12.517282 -5.3916607 1.1519413 0.46307895 1.1240191 1.4964045 -3.8340065 4.102075 5.3832483 -0.09306021 1.1761076 -1.0898411 6.7039366 -5.201266 -9.0006 -1.0353358 0.15941763 3.6555634 -3.7818348 -6.477878 1.8792804 11.362054 -8.442826 2.475143 -2.2379405 -0.47576046 6.279612 -4.6330795 -2.1399071 -4.1741276 6.752087 9.020885 5.788229 4.1034007 -7.5627403 0.36839837 6.531761 -12.734999 11.4359 5.056064 -1.690703 11.025725 3.246767 0.6756344 -12.490358 5.5756326 12.705087 1.5782706 7.4471164 4.5435286 14.3951235 9.241679 -4.870773 -1.182867 -0.5299812 8.232495 5.799513 -12.140683 -5.2760916 10.561494 -10.029295 2.437661 -2.3756082 0.4288564 -13.788877 3.0760987 3.3697326 0.09205855 8.213681 11.931629 11.733953 -7.000878 -6.635543 3.6606915 -10.419633 -5.1671495 -5.5667524 -1.7545495 10.290651 4.2068543 -6.296343 -2.986643 2.472673 8.874706 1.6494472 -0.5283071 -5.2724214 -5.1489143 5.6389294 6.932314 0.7252006 1.2720882 -3.0445673 2.60381 -6.414719 -1.205332 9.122525 0.17929894 -2.6380067 -0.7529587 1.880109 0.5940201 7.146509 10.312927 5.9984155 -6.7785616 -0.07543655 3.590994 8.132671 -2.2045608 -1.5109625 3.075565 -1.9892297 -1.1514568 8.74872 9.699851 3.2252493 2.2306526 2.8600821 -0.95381755 4.002617 7.604437 -0.13689041 0.91175765 -4.0988603 -6.9298553 3.059681 0.28393546 0.48913214 -1.6802236 7.848974 2.2971315 1.5974431 -1.6032364 -5.380516 2.5880518 -5.4362173 -6.512369 -4.976439 1.4253949 -0.5978778 4.0512877 -1.2783535 2.2017474 0.4685634 -4.3233104 0.20258602 1.9588767 7.6605873 -4.364158 -3.1858616 -10.812225 -2.4227674 1.3703891 -3.5384133 -1.705486 -2.0090392 -1.4341245 -1.4462687 2.7458808 -0.7497969 -1.3799877 2.8574884 2.522801 -0.9371494 1.4187702 1.5798281 7.4769764 4.884289 -9.409949 -0.75942755 -1.6639613 -7.1946735 -2.1290457 -5.246428 -2.1216235 -1.5219644 -2.534786 4.2559705 -1.528497 4.9062066 -3.7648666 -2.6288474 1.5658187 2.317217 1.5667765 6.585721 3.3061538 -2.9013963 -3.8804648 -1.1171175 -3.9161844 -7.2655582 -3.8056223 -6.743876 -1.3166466 1.4100783 -8.350681 -6.386044 -2.7939405 9.411507 2.545116 4.8908157 -3.22457 9.696943 3.7165816 -2.3040173 -10.22783 -1.0276252 0.8934587 2.52777 8.38747	5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate is the 5alpha,9alpha,10beta-diastereomer of copalyl diphosphate. It is a conjugate acid of a 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate(3-). It is an enantiomer of a 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate.
122391285	6.211221 10.167352 1.4736598 -7.220076 -2.6575646 -7.3067446 -6.7822785 4.260908 -9.313474 6.7462234 10.360666 -7.12733 4.1869087 3.0733495 1.5043076 -5.580857 4.5765624 4.2489223 -13.72933 4.1161113 -4.9854302 -5.991831 -1.9268774 -9.913898 -6.6297746 5.4440956 6.579442 11.572055 -5.972665 -7.4329348 -1.2782685 -4.950522 -3.8884761 5.7580323 13.1309595 7.3709316 0.20119244 6.1872416 -1.2309031 5.5362754 0.971264 -6.415433 0.13003407 0.4573055 -7.950256 4.268384 -1.1760844 1.327191 -2.9146996 1.8490801 7.721761 5.518313 5.2055936 5.6204805 1.0377601 -4.108024 -1.1588848 0.7865042 1.6995635 -4.9693465 0.9414474 -8.288293 -0.29423937 8.900876 2.922383 0.71141374 3.240725 -1.0030707 4.500396 -8.0477705 6.241485 -0.09111507 -7.0073566 0.7748221 -3.2159548 2.631803 -5.562434 6.6412406 2.8678982 4.0032086 -4.972419 -0.0029970556 2.1104586 9.161458 1.3711171 -2.8635957 -2.509713 -0.24801408 9.6628275 -4.48651 3.2777917 2.8737178 6.0015287 -1.85903 -1.4733806 2.9336042 -1.2770461 0.18276283 -0.8473943 2.99883 5.405152 0.30954605 -6.2024136 -3.5506012 -5.1826057 5.617049 -3.2509816 2.5912414 3.4620452 5.531968 -5.8378124 -0.7526681 -10.855406 -4.6027756 -0.43498296 -0.1203935 -6.640069 6.543124 5.8455997 9.784399 12.184735 -0.10407011 1.8246266 2.0559552 6.4595304 -15.065446 8.538787 11.316587 -4.47553 6.203757 9.890555 -4.389537 -4.403973 2.0070837 7.4808607 -6.417239 1.8377864 -0.03971316 12.674449 1.9184899 -2.0610647 0.99249053 2.9742832 6.4766846 8.5712185 -14.123035 -3.31332 6.995648 -5.6983933 -1.3801321 -1.949878 -2.3097763 -9.933283 3.6230004 0.39662874 -1.7270733 -0.061603427 8.940607 12.193722 -1.3856328 -10.204327 7.7496986 0.7158363 -5.882827 8.245246 -0.27671614 3.7207386 8.592834 -2.6542513 5.0930243 -1.5610437 10.73966 -1.7643628 2.371362 -3.3853395 2.9486806 11.90226 4.3877363 -5.360637 -7.7306094 3.3318603 1.8569194 -8.851376 -0.3885061 5.800863 3.5526998 -5.3076086 -1.6853292 3.8774338 7.278824 3.7407897 12.018421 0.7514981 -3.7709599 3.4211814 5.867385 6.514702 2.8411357 5.68573 1.1817216 1.2280891 1.9661222 1.3287326 -0.20788762 2.8119402 -4.2281566 1.3216372 -5.2746243 5.417918 -1.958047 -0.84656054 2.358095 6.4333887 -7.031485 3.7673502 -3.5543504 -0.5775913 -6.289847 5.63537 -3.3791084 -2.0768964 7.241661 -3.9112668 4.270235 -14.114451 3.2584155 -6.974327 0.5229689 -3.9185627 6.319802 2.9085765 2.335951 0.59444636 -3.973206 4.5718017 -3.889738 5.868315 -4.6382847 -5.911993 -8.115684 -3.4362278 -2.0542543 1.9627814 -5.7606797 2.8521683 5.7625856 -3.9479697 -0.20511992 -4.7516065 8.060919 7.721925 2.3204787 0.44112813 3.5371244 1.8526738 -5.8775153 9.607339 -1.3080024 -7.9511476 -4.6424646 5.678344 -5.6534605 -3.1693068 -4.234786 2.4941132 4.9981556 8.58761 -2.6620615 8.077809 -2.5292544 -3.3826447 -2.4113054 0.5571278 2.0027232 1.2369949 10.407978 0.4223624 2.4750834 5.6373873 -4.2977705 -7.8826613 5.654782 -4.1687517 2.6671166 8.2865505 5.146316 0.22234735 -1.5525056 7.604371 6.544606 7.0377274 3.1407766 4.6783586 -2.4096506 0.5379895 -2.4935699 0.46578038 2.727637 3.8708236 1.9878939	Delta(6)-trans-12-epi-leukotriene B4(1-) is a leukotriene anion that is the conjugate base of Delta(6)-trans-12-epi-leukotriene B4, obtained by deprotonation of the carboxylic acid function; major species at pH 7.3. It is a leukotriene anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a Delta(6)-trans-12-epi-leukotriene B4.
91857451	-0.35583186 5.4327006 0.8583423 -0.55835646 -1.4326422 -15.148315 0.97244346 -0.58829963 9.1262045 3.1102054 -1.659624 -3.8857107 -6.8634014 5.75406 2.6587636 -0.010701731 4.4446898 -5.436827 -16.35943 8.313728 -4.2038293 -10.603721 -7.6692977 -3.9925063 -6.9599257 2.0102098 0.92485327 4.714925 1.5615137 -2.8707902 1.9907248 0.08300418 3.6078398 7.3720946 12.748495 0.1416438 -2.900448 6.0536237 1.1977766 0.6335185 -9.803114 3.526406 -0.8183359 1.0507009 -1.9756912 -0.2992393 0.18935725 3.481514 -2.8350184 14.50746 5.0826516 -2.748551 5.9703803 0.67752457 10.296399 1.8111901 -3.3811822 7.062189 -2.4419222 -0.5405169 3.748653 -6.204617 0.2039777 5.192993 -5.311182 -0.4253854 3.1886818 4.3829465 -0.54359835 -6.1674314 0.73518497 3.4794807 -6.393321 2.493644 0.9787063 -5.7776165 -12.366105 8.867881 0.7299627 2.229023 -6.451788 -7.064258 -2.9037359 2.6253276 3.009734 -2.748436 5.124677 1.2984285 5.1548743 -2.9067893 -0.59732395 -1.9577894 -1.7084734 2.5655737 -1.9879527 -3.0005674 5.5984917 1.1733189 -0.22517222 -4.0530453 6.308362 -2.3898683 -9.835045 -0.84035325 8.780342 3.350616 -1.8103286 0.29515284 0.3942217 2.5563612 -5.332506 3.9700456 3.7247632 -1.428628 10.90785 -7.626389 -2.4896016 4.728178 8.193542 5.562382 6.4329324 1.6546906 -8.142943 -4.513522 4.290523 -13.544173 11.047081 6.679841 -10.794238 5.067597 -0.98443884 3.0757565 -8.496842 9.583835 16.021887 3.3852978 4.7844925 -2.2460895 10.671585 9.542992 -4.240301 0.04481873 3.170551 2.4920535 14.1745615 -4.8165574 -6.0766973 10.224157 -8.118767 1.7201216 6.255398 2.0832515 -5.39333 1.7361469 0.55935055 4.7365694 13.92683 5.5315576 12.368729 -4.0572553 -13.795762 0.56304395 -4.9518666 -0.29506007 2.4496245 -2.4678154 21.088997 5.4997506 -7.4501815 -1.9654236 5.938628 7.491811 5.6806455 -1.1414298 -1.9756148 1.5366129 8.070808 7.9899406 -2.9561188 0.69574946 -7.3511295 0.61578786 -9.265848 -0.30150726 1.1898689 -2.3066373 3.654522 -7.053769 2.0476713 -1.3236047 5.6419773 3.2803273 2.6488738 4.9259543 0.00020883605 5.5418515 2.4485137 1.4493098 1.3501569 0.44105166 0.30675504 0.19425124 4.0474815 9.918786 3.7520683 0.3239224 -0.19876957 0.7863881 0.65970904 5.951912 2.0583415 -1.4532593 -5.8192244 -2.1494732 -2.259421 5.8640933 -0.7711747 -0.6379466 2.773111 -4.8700833 -1.1505408 -3.1373503 -1.7826772 7.098068 -2.207133 -7.8092933 -6.2710743 2.4222686 3.1634777 1.2060152 1.5348282 2.1380439 2.118655 2.84271 -1.9124081 1.3085449 7.0131288 0.3513654 -8.435427 -4.052696 -3.7421982 -2.893459 -2.9410317 1.0573344 5.6983824 0.7539623 1.6905776 -4.0596094 -2.5147386 -3.325367 3.2436059 2.276382 -5.608918 4.9968987 4.690391 7.1480775 1.1934513 -11.183513 -3.6549935 3.5741398 -6.0966396 -3.4301374 1.548619 0.5049497 -0.2920858 -2.824026 5.1831927 2.300437 6.2996473 0.25769073 0.45123538 0.61118126 1.0232385 1.4821463 10.943567 9.448048 -0.35141918 -4.6629767 2.9252934 4.5092015 0.17864215 -3.3273153 2.148303 0.14915387 5.713051 -7.1528773 -5.133212 -3.9808319 7.9141364 2.8005223 2.854379 -5.701219 12.876902 -1.0770892 1.4475039 -11.274617 -0.83762985 -4.6975026 6.0974407 2.6106622	Beta-D-GlcpA-(1->4)-beta-D-Xylp is a glycosylxylose consisting of beta-D-glucopyranuronic acid and beta-D-xylopyranose joined in sequence by a (1->4) glycosidic bond. It is a glucosiduronic acid, a glycosylxylose and a monocarboxylic acid.
52940108	-0.67868364 4.8127937 1.7923408 -3.289032 -2.7211196 -6.684898 -2.2979195 1.6787189 -1.1691513 1.2761183 2.689647 -4.7166867 -2.117177 0.9973597 -0.8434143 -0.7442919 -0.80257946 -1.5368483 -7.1239023 2.95552 -5.347091 -4.9453244 -1.790894 -4.2934885 -1.5941238 2.334144 1.9904369 2.8326957 -1.1789718 -5.5655518 0.08901021 -4.4528537 -1.5494437 3.431285 3.838843 2.8075786 -1.5677656 4.3310423 -2.4115946 3.3833945 -3.3500245 -1.0964873 -0.5673263 -0.94463146 -3.0814965 1.420051 -0.10567152 2.5791776 -1.7626991 4.6883016 4.102107 1.1502802 2.5507553 2.1936574 2.657571 0.26149178 3.0777717 1.8370659 -1.7371894 -1.8341594 0.75499046 -4.160877 3.480634 3.3564243 -1.3722543 -0.16308136 3.3775537 0.20122051 -1.1198457 0.03102824 1.4308544 3.7606232 -3.0655985 0.104135826 -3.4608839 -0.33030546 -2.4497817 1.1725742 0.447481 1.720696 -3.0328226 -3.7256963 -0.3767267 1.5011263 2.531979 -3.6032135 2.1764145 3.488069 3.9515889 0.6561982 -0.81974256 -1.8878733 -0.7165343 1.2172844 1.1196215 3.6594288 0.07115701 1.0931805 -2.0915039 -0.12940173 3.088028 -0.13141489 -3.2070236 -3.989271 -0.46051353 -2.6501982 -2.9772716 3.3846521 -0.039767835 0.7082163 -1.9922407 -2.5663095 -3.345015 -0.8099942 2.8306165 -1.6854155 -1.5153067 1.6468761 2.1484077 2.84977 2.696319 1.4621099 -4.647745 -0.48605037 0.21839109 -1.6880902 3.5420003 5.779946 -2.2929518 0.86490613 2.6329286 1.7160373 -3.2700613 2.0882347 4.387011 -1.2108488 -1.0832425 -0.7252008 8.137331 -0.15658425 -2.587966 -0.88927275 0.083047554 3.4281428 5.8070464 -5.300435 -0.016390935 2.7411823 -0.89653414 1.2297965 0.75494516 0.34168532 -6.154328 0.81162834 1.0828027 1.0451587 4.1895328 3.3460174 4.8203535 -1.2193679 -4.407302 0.43151262 -1.0632994 -3.1156657 1.3069682 -1.1023964 5.7659087 -0.36470026 -1.0975823 3.5144117 0.16200699 4.391557 2.1146352 -1.2764698 -1.9837254 1.0250505 5.924171 5.5846353 -1.8546572 -5.409143 -0.6535448 -1.3337895 -4.4092035 2.295541 1.9998345 -0.6203145 -0.2975067 0.74455285 3.1773307 3.0601625 3.4376044 4.52738 0.09377824 -0.5764885 -0.124763265 2.0661337 1.9930733 1.8754921 -0.18021683 -1.7546049 -1.3050047 1.3230333 2.6052146 2.4340324 2.4855075 -0.79801273 -0.8864577 0.3058052 1.813666 1.2409655 3.0230842 -0.9532406 -0.22615641 0.91329163 -0.38057613 1.3436348 -2.844985 -0.53352714 3.1283655 -1.6175277 -0.6728203 0.8998769 0.05375856 3.4212284 -4.692635 -0.783399 -1.4100019 2.4060407 -3.423731 2.4304292 0.5908499 1.5469575 -1.7072477 -0.051238567 3.0753703 -2.7319152 2.6424584 0.022245958 -3.3637028 -1.6497371 0.75011826 -0.51742303 0.63701063 -1.8561832 5.7862563 0.6551532 -2.1836636 -0.10663114 -1.5978943 1.2506398 4.4189754 2.0585053 -0.46078312 3.2812998 0.1419203 -1.543596 2.5442631 -2.1625426 -1.1945891 1.1184133 2.1949668 -2.9781508 0.912915 -0.7734507 0.22571166 1.9192107 1.484434 -0.09078819 3.9077435 -2.9074743 1.2267857 0.1669868 -1.4541461 0.781921 5.2095723 4.313989 -0.4542579 -3.1255932 -0.23853439 0.16081375 -1.4302602 1.093291 0.5800384 0.21402827 5.8516192 -0.72035855 -1.0145797 0.4921019 3.898445 0.6650191 4.037815 -0.42671847 5.2294574 -5.301519 -1.0975447 -5.6031194 -2.5805054 0.3987356 3.277637 2.469772	2-deoxy-D-gluconate is the conjugate base of 2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate base of a 2-deoxy-D-gluconic acid.
135445761	0.0032254457 2.7209227 -1.9743527 -0.7803438 1.6660775 -0.98736 -4.0335274 0.42178375 -4.986594 3.281385 3.6018548 -2.9430325 0.82141745 4.6686964 3.0139832 -2.4811668 1.2766075 -0.11368607 -4.4316688 2.3072855 -0.6087141 0.8295867 -0.67630184 -1.5684439 -0.299168 0.16437915 -1.7442316 1.789847 -1.1269546 -4.058963 -1.7094063 -0.09739658 1.2911422 0.46912438 1.0963837 1.0663853 0.5425314 1.3176976 1.0629234 -0.3534041 -1.4220096 0.93198574 -0.6474846 1.0305396 -1.5328888 0.23765044 3.6841183 -3.54215 -1.20255 -1.7482013 2.9306536 -0.77426034 1.8369473 0.8229137 -0.06684142 -0.11771083 -4.010788 -1.4793637 -2.6122653 0.015452869 2.0687637 -1.0218971 -0.23477447 0.7858511 -0.82802653 2.5187154 -2.1637414 -0.8025596 -2.8900847 0.5522832 1.0195802 1.1561464 -2.4244664 -0.4547147 -0.9134643 -0.6992562 -3.7545125 1.5421666 2.16146 2.8977869 1.732514 -2.01873 -0.46497837 2.021484 -2.4470778 -0.41443515 0.32649428 -1.8905479 3.3028712 -0.24023789 -1.1394817 -3.1603637 0.68553364 0.16287857 0.33661216 0.45758158 -0.48614845 -0.7965592 -2.214397 0.3833158 -0.10043317 -1.6427816 -1.9242531 -0.62506473 1.158222 1.171284 1.3755239 -1.3162861 1.7527809 1.4637287 -1.6592042 0.45025533 -3.8675957 -2.8519483 2.5593162 -0.8291703 1.3211051 0.20260519 -0.16240531 3.393882 2.3722706 -2.7281764 -0.28260514 0.31927165 3.9643767 -4.7795453 3.1822083 2.6626053 0.80246794 1.7063502 1.4565815 -1.2175971 -2.388875 0.70801157 2.0923386 0.6019912 -0.5880011 -4.479162 0.25543723 1.7525107 -1.5872875 1.6698172 3.106998 1.1731856 5.979764 -1.7055365 -1.2509652 1.3409737 -3.2365818 0.22479945 4.13842 -3.4203374 -5.2699075 0.35768646 -1.0444622 -0.7690996 -0.6875816 -0.12768425 2.4577763 -3.5966897 0.16428849 1.0996885 -1.4790051 0.011239588 4.2146277 -0.06124571 5.110354 1.7532941 0.3556897 -1.0070221 0.66917497 0.40124384 2.6073353 0.4356547 2.044948 0.031574056 3.0432856 -0.65079266 -2.9391754 -1.0190016 2.866085 -0.044533655 -2.705753 -3.8106964 2.0167918 -0.4022105 -5.5244956 0.17585911 -1.0348829 -0.78295714 6.385055 0.33113387 -0.15530232 -0.44355682 -2.841006 -0.42067945 1.8176715 -0.64285374 0.8602803 -0.3796823 1.7600068 -5.52774 1.0169785 1.0470651 1.2594993 0.4458534 0.14754081 -2.3989956 4.1105595 0.21673086 -1.7821583 4.8501043 2.466378 0.99456584 2.6934526 1.2687492 -0.1291121 1.8628387 -0.20593119 -2.2196887 1.4128501 -3.6750479 -1.4136009 -2.6750476 -2.8822558 1.0077641 2.1911137 -3.1987312 1.6876279 -1.0661737 1.306195 2.5735862 2.1382723 -0.31501144 -1.0811316 -1.286658 -3.0046504 -0.66326255 -1.1290036 -1.4372449 0.83402234 -5.67289 -2.3235888 -0.31272006 -0.8496711 0.004178278 3.1130674 -0.64368844 -1.8040658 2.6773129 -0.22589085 4.8828344 3.4450836 0.66512024 0.07395565 0.7550553 2.4157224 -2.2751966 -1.3930347 -4.2937593 -0.20108142 -1.843498 -4.5235653 -0.43440115 -2.7187436 -0.21594174 -1.2748554 2.9608722 0.7672376 2.29947 -0.09080528 -1.3483868 2.6736937 5.81797 1.9372815 -1.5902189 2.1327453 4.4041686 0.35388583 -0.655223 -3.15972 -2.7715716 -3.0580423 2.5240521 2.313925 -0.53911346 3.093907 -0.7517474 0.909143 1.5745503 1.1728225 0.8787388 2.3002267 -1.0396512 3.1668978 -1.3581973 -0.48056027 2.5544295 2.4015539 0.43190932	Pralidoxime chloride is a pyridinium salt and an organic chloride salt. It has a role as a cholinesterase reactivator and a cholinergic drug. It contains a pralidoxime.
3055	2.6550307 7.3158746 -0.2223936 -3.3863633 -0.88367975 -3.1230583 -8.6463995 4.9875617 -8.618969 6.363606 5.008805 -4.155201 -0.21934551 6.576883 0.8274072 -1.1081095 7.156542 2.473275 -5.1173987 3.400953 -6.09531 2.945774 -3.6409597 -8.633558 -1.3721467 -0.09443745 0.052338958 10.244221 -3.155206 -3.5501304 -1.3067688 0.46117893 1.5188718 3.1039653 1.3312161 1.1812992 6.1086574 2.5136836 -2.3181117 0.09012613 -5.9154716 -0.5170996 7.558602 -1.530129 -5.4478145 -1.4872173 7.460123 -4.8661184 -2.6161184 0.08687591 6.844571 1.3438698 2.8397255 -1.2516553 -4.9740047 0.71060777 -1.813759 -3.0299742 -5.883447 -0.52329284 3.407805 -2.9622278 -0.4163295 5.80188 1.6530145 3.3952646 -3.569199 -1.2818841 0.6871872 1.3654377 -1.7471323 3.2781312 -1.9627554 2.2267134 -0.14203364 -0.73989785 0.9162612 9.195258 4.700937 5.193473 -0.6220595 -3.0587363 2.4256194 2.8890836 -0.7541839 -4.735204 4.5968213 -2.7002342 11.786163 -2.112576 -0.020571511 -7.383989 -1.1457162 1.7713065 -1.0411578 4.1997833 -4.2144637 -0.60829496 -6.4931107 3.1881733 -2.7037628 -2.775852 -4.5170927 -1.7793572 0.95111316 3.4599361 -1.0822604 -2.0883753 1.694834 3.9791737 -2.366309 -3.4908693 -3.941701 -2.8144238 7.062351 -5.069416 1.6619701 1.4690341 1.9492116 6.537251 -0.85424554 0.2544267 -5.765572 -0.2311332 6.5368533 -7.8526387 4.425528 6.3389645 3.3289247 3.752214 6.0596337 -0.8395245 -10.448472 4.9123373 6.1943407 2.9387507 -1.4009893 -3.476338 -0.23272115 2.2870314 -3.5005748 1.7769705 4.012687 6.248941 9.579996 -6.6455274 -4.1345353 5.521463 -5.722819 4.0635276 7.69858 -7.1525183 -8.055136 3.0613103 -3.150955 0.103952944 0.32472086 1.2500091 4.398807 -5.60096 -0.7876198 -1.1489991 -8.946535 -4.4800115 -0.006698668 -2.8520722 11.935511 5.4184413 -1.4984943 -3.6400802 -2.2410595 -1.6608243 5.811714 -1.1218791 4.1178412 -4.553459 2.4297469 0.55289745 -10.787836 -1.4058948 10.055598 -0.2718355 -5.0052133 0.7474886 5.3599544 1.7152766 -3.69687 2.7224865 -4.1511617 1.9751942 8.447886 -0.874108 1.671963 -3.7180707 -5.397139 0.15096591 1.7337122 -0.8413335 -0.37065235 2.35093 3.4931426 -8.526912 2.238903 2.7677913 2.3198872 2.2818172 2.1501222 -2.759808 4.142812 5.3044696 1.034137 4.778828 0.7730066 1.5078079 5.7419243 0.20165366 -3.3161747 -1.2819252 -0.18111649 -1.1199498 6.0341563 -8.340525 -5.900094 -6.4457607 -8.642976 -1.4326919 2.4931319 -1.504465 0.74674314 0.16654924 -1.1744572 5.4229417 3.8389604 0.10694194 -1.7634977 1.536241 -1.5162535 1.0322385 1.0850309 -2.789767 -1.1150225 -6.6302557 -5.5488105 -0.34128493 -3.458086 -0.79579556 3.6222 0.024745936 -7.3373137 3.7025528 4.801043 8.2784815 7.8110867 -0.8053411 -5.5083017 1.625867 4.3145227 -6.8735385 -1.3800733 -6.901701 -4.203629 1.4412117 -6.2975225 2.1965816 -4.9999557 -3.4443822 -3.2022622 -2.0234683 3.4100175 6.5923796 0.81951094 -1.9508401 0.5547416 7.458105 11.359603 -4.956176 -2.7414846 2.3390687 -3.8905625 -3.2660546 -9.592761 -8.142844 -8.914245 2.985876 2.6668558 -2.9545367 3.6579108 -4.3444424 4.0093484 1.5592289 2.0037982 2.3331957 7.6360292 -1.7227685 2.033882 -6.095147 1.7519811 1.7498441 -0.09346311 4.5825644	Diphenidol is a tertiary alcohol that is butan-1-ol substituted by two phenyl groups at position 1 and a piperidin-1-yl group at position 4. It has a role as an antiemetic. It is a member of piperidines, a tertiary alcohol and a member of benzenes.
11104835	-4.264691 12.581889 2.068934 -5.860222 0.09335584 -28.269249 -1.1422212 5.3100076 10.143003 6.0275416 4.599118 -14.924726 -8.725661 10.5786 3.1107798 -5.676888 5.6683784 -6.494879 -36.55445 14.639496 -13.111865 -21.017334 -15.584315 -15.191744 -12.099892 5.8925467 4.9210353 16.12953 -3.0565805 -13.925814 3.8119197 -7.382736 3.5235991 15.396244 26.270401 6.404486 -5.868599 17.68754 -0.52302045 4.126522 -11.434381 0.6205306 -1.8215023 -1.6172469 -13.698559 -1.6513464 -0.74416363 10.222264 -2.4514575 26.820314 16.336052 -0.8915648 13.45755 7.4890914 17.362093 -5.8583922 -3.2328327 8.484132 -4.2104425 -5.3175917 3.1763282 -13.438224 5.243188 13.95744 -6.8853025 2.3681943 7.618799 7.186569 2.2324874 -11.255803 3.1890156 7.0540476 -17.784456 6.2487345 -3.8164618 -7.103573 -22.710882 18.854273 4.121359 8.68333 -16.945423 -11.813533 -4.40113 11.0788145 7.373886 -6.73247 12.701674 4.9290595 19.416143 -10.1511545 -1.7148544 0.75448394 4.1644664 5.343871 -4.163571 -2.3103783 8.772676 2.923142 -0.876699 0.7917002 11.517466 1.4983761 -22.29242 -2.3529408 9.234601 6.129078 -1.3025222 1.937984 2.5690145 14.286275 -13.600097 3.5895064 -4.654046 -4.1173553 19.101208 -11.495415 -4.6343813 9.723187 16.74711 17.8563 17.503014 4.170171 -18.95952 -5.449715 13.196772 -31.438765 27.513786 19.776394 -13.183015 15.763697 10.808889 0.6316298 -22.369484 22.577925 32.218437 0.43147933 8.164045 -2.0625715 29.362818 19.061487 -9.356925 -2.5479484 6.282536 11.423461 34.04822 -19.424662 -11.844175 27.14641 -20.155294 -0.14605018 11.362025 3.0278425 -23.119848 7.647275 -0.89472175 4.9308457 24.858763 17.040392 29.619986 -9.70111 -26.00451 2.6014128 -17.716118 -8.460633 11.255103 -6.227709 37.772778 15.650395 -16.093285 0.80913615 7.9413967 16.799053 10.914062 -3.2379038 -3.701751 -2.16605 24.758385 18.25959 -11.363521 -7.444692 -8.054677 0.9750895 -14.8937645 1.5489253 8.78466 -3.5662262 -1.2381487 -6.990939 7.190914 4.4908605 14.313924 12.73391 2.6580687 3.8072937 -0.7826166 11.177566 6.3897867 3.8092198 4.8615136 3.1413631 -2.655292 -5.0132885 9.226789 18.322681 7.679443 -3.6559043 1.9770391 -4.67453 3.7559855 7.3474593 3.6292894 -1.5929124 -4.548225 -5.3798804 -2.8864245 9.386539 -5.7171216 0.4220659 8.098621 -8.726272 -3.4244533 -2.0824795 -8.120493 11.770111 -18.783796 -9.374178 -13.687429 2.241753 -1.2207584 8.568446 0.3155588 5.857253 -0.75520355 0.10001743 -2.131199 -1.4421357 18.04118 -0.37500978 -16.962029 -9.218178 -4.018338 -6.553187 -3.1495624 -5.637502 12.756876 4.6765885 3.9851985 -9.265501 -8.225765 2.1364377 13.257195 6.885271 -5.9939976 9.904886 5.081832 8.803651 5.78424 -21.646822 -11.200239 1.6670096 -5.5842605 -9.85859 -1.157707 -1.1012342 1.9512992 -2.918297 10.10923 3.5872629 16.010727 -4.588062 0.24663939 -4.0829597 0.68445253 4.6894617 19.140844 22.007027 -1.0479262 -7.0583277 10.959947 3.7128067 -7.9513493 -3.093112 -0.22536561 2.0329304 17.503014 -7.77989 -9.4250555 -5.221572 19.347277 8.050422 10.3984 -6.5896406 27.499851 -7.1263046 4.080445 -22.823385 -0.7197008 -5.602566 10.307382 8.909294	Tunicamycin B2 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 13-methyltetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
22885096	-0.44341347 3.386105 -1.0319563 -5.351193 -2.1457129 -6.4096313 -0.4768005 2.4726255 -3.5154655 0.6142709 3.301237 -7.670627 0.8636801 -1.7946652 -2.0507536 -3.1394842 -0.93241286 -0.9636264 -6.900409 3.8166468 -5.966169 -5.599562 -1.6159568 -5.603209 -2.629981 2.066735 2.2584224 2.6105697 -3.1295648 -5.269654 0.51303494 -3.7524743 0.3237483 6.080155 3.4354882 3.96009 -2.1722245 3.9944007 0.86254424 6.7076845 -2.0843444 -0.45995748 -1.827912 -1.7952998 -6.669635 -0.087650836 -0.6366238 2.022406 -2.4328315 5.6684875 4.1407247 2.1170247 0.103872195 3.923644 3.585709 0.32503068 2.0866265 1.1169149 -0.34774244 -2.6758018 -1.0102931 -5.3216686 4.841837 6.529836 -3.40838 3.2132537 4.6257343 2.6930068 0.44945645 1.0381341 0.57899415 4.155289 -5.6827416 -1.0061082 -2.599561 -1.17609 -3.2522135 1.3632904 0.19486722 4.7055197 -5.324009 -2.3016527 -1.8151053 5.160227 3.6195834 -3.4228096 -0.74327195 3.0682936 5.8148494 -0.38099518 -0.33619285 0.61081743 -0.8437323 3.533988 -0.49110046 3.2532513 0.80985653 0.35721087 -3.1121137 0.81957936 2.3527968 1.0289074 -3.1383393 -2.918395 -1.2729412 -1.8288596 -2.7976341 0.609437 -1.8469243 3.5144496 -3.0448446 -3.4522016 -5.625388 0.3147019 0.16206294 -1.1358894 1.7881317 4.835616 2.3755403 4.945664 1.8156394 0.58625585 -3.969169 -0.7568954 2.3305414 -3.9352365 7.493341 7.42936 -1.1400942 0.4383738 7.5375147 0.8473524 -4.5357556 4.2127337 5.0282335 -1.1067653 -1.4999577 0.8126719 10.7252035 -0.9356252 -1.8138067 -0.7974573 -0.05915591 4.315446 7.006349 -8.654504 -2.586954 3.4377906 -2.9743593 1.0480689 0.17904224 -1.2602816 -6.004977 2.3160727 0.32706824 0.089043744 5.7959824 3.713363 5.7370005 -2.18752 -6.703544 0.6651836 -2.1104846 -4.767734 1.2252861 -4.6213837 8.165584 3.9317453 -4.0299883 0.625972 -1.0035446 5.101903 1.3191578 1.6856718 -1.9902674 -2.134072 9.5735855 7.1182585 -7.3066335 -9.395484 4.224686 -1.7589614 -5.2763257 2.9498994 5.682717 3.1111982 -2.928891 0.9505118 3.1155324 4.5881114 5.0842133 5.685509 1.89989 -4.1136713 -0.66841584 0.02818641 2.716909 3.0581577 1.4648834 -2.0394795 -3.864775 -0.75042355 1.881647 3.5566661 -1.3572785 -1.8690736 3.5788705 1.6423985 3.2864714 3.123107 1.5746994 -0.030363366 0.9427503 -0.4223954 3.2123723 2.2597883 -5.6582165 -1.5050077 4.15808 0.10618086 -1.3174058 2.436215 -4.3396072 3.4670935 -9.20107 1.1212033 -3.1517825 2.8477297 -5.366604 3.7642903 0.91215193 3.139223 -5.4076867 -3.7506566 3.0209022 1.9443321 3.7297897 -0.3539904 -1.8761437 -0.6186277 0.1409254 1.2213286 0.9626211 -0.30761668 1.1777297 -3.283336 -0.9839449 -2.184709 -4.145693 0.84767693 5.38516 1.8991432 -1.780938 2.279816 -1.9337363 -0.47784916 4.7529416 -1.9083837 0.6324384 0.030461013 0.62372833 -4.5751657 -1.2310973 0.07262345 1.8430241 1.471742 3.2671854 1.0850258 4.8511267 -3.4347095 -1.5622492 -1.0039475 2.0175989 2.4591336 4.676102 -0.18010575 -1.3046103 -0.3272537 -0.5886966 -1.9975836 -4.805624 1.0601455 1.2085627 2.270694 6.041215 -0.29325843 0.8027637 0.8050093 3.3585985 -0.6188742 8.518427 -2.1742952 4.239428 -4.0807385 -2.3564155 -6.4786797 0.11731188 -0.09219137 3.0705676 2.7778792	Gamma-Glu-Ile is a glutamyl-L-amino acid having L-isoleucine as the L-amino acid component. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Ile(1-).
46878369	2.9592152 9.693861 1.8307955 -6.348912 -3.8090773 -7.5507026 -6.3711314 3.4324439 -8.035285 6.0744596 9.482529 -7.063341 2.4055185 2.5727603 1.2764698 -3.346578 2.5272486 3.993103 -13.468217 3.129211 -5.818561 -5.134646 -1.2448238 -10.379343 -6.1644 7.23636 4.27781 11.440236 -5.8132734 -7.422427 -0.37938794 -6.8869395 -3.314796 6.2015357 11.719382 7.170541 -0.91875964 8.455969 -3.5671995 6.590131 -0.3217343 -7.523783 -0.7347295 -0.9034861 -9.236713 2.6667597 -0.728027 2.5059242 -3.230517 5.160842 8.367802 4.747366 7.152236 6.0345583 3.713076 -4.296274 0.80950165 1.6480188 -0.15521964 -5.3205547 0.2338084 -10.374118 0.9071153 10.418982 2.6177368 -0.14594409 3.587297 -0.942857 3.3016639 -6.878223 4.483981 1.8817271 -6.3928504 1.5641755 -3.1553133 3.438285 -4.7831745 6.5179377 3.2080352 2.2857652 -5.3924575 -1.3176836 2.9733157 7.8948073 2.0372317 -3.2876256 0.100278035 1.4391549 10.34436 -5.607124 2.068348 1.498791 5.7843924 -2.0312543 -0.655161 3.2458565 -0.44820613 1.1801769 -0.015574366 3.0368962 5.8984613 0.61023694 -6.367928 -4.188385 -5.149072 3.1474776 -2.8211553 3.169973 3.5370338 6.092144 -6.033182 -0.97260916 -11.302081 -4.1436834 0.4274335 0.5772184 -6.8631344 5.6582847 6.290259 9.6587105 11.766638 1.8265628 -0.82693803 1.8555888 6.523061 -14.656551 8.565644 13.323344 -5.3464503 7.000308 10.4689865 -4.5577497 -4.606895 1.26792 8.067259 -5.626612 1.9058588 -0.10277855 13.3244 1.2437785 -3.0155048 0.6592885 2.3473115 7.0880556 9.252946 -14.806493 -2.5416052 7.46545 -6.7023544 -0.28947517 -0.985002 -2.2312133 -11.836252 3.1802397 -1.2008443 0.9973058 1.8298252 9.5287485 12.847342 -2.6544049 -10.299851 6.436024 -0.40708977 -7.009399 7.3797445 0.5061281 4.4287148 6.436453 -2.7983248 6.4600043 -0.4432506 10.514355 -1.0012829 0.59358144 -2.916954 1.9710482 12.576804 5.8412476 -6.0342865 -9.578617 0.6765298 1.8204473 -8.262813 1.3957257 7.031106 2.8345623 -3.8474255 -1.5571243 5.8356805 8.131802 3.4595604 12.107869 -0.031131297 -3.490792 2.5217836 5.3275056 5.156486 3.95409 4.2320924 0.20109777 -0.4991356 1.9779072 3.0801249 0.4707289 4.781115 -4.011114 -0.14910199 -4.1289525 4.6714363 -1.7211844 -0.2751682 1.0477357 5.537714 -7.130095 2.3155062 -1.5445307 -1.7560285 -5.103857 6.70318 -4.024666 -2.4906878 6.281816 -3.104833 5.1472187 -15.303097 2.9112887 -6.99964 0.8646469 -5.63561 7.09748 2.9509387 1.7786043 -1.0435479 -4.1980457 5.3384347 -3.9245205 8.647339 -3.2623448 -7.3837094 -6.099094 -2.0912597 -2.2837732 2.6051962 -5.010393 5.2358193 4.5487156 -3.8881507 -1.2544994 -4.911862 9.133543 8.763493 2.1194508 -0.32975444 5.5843515 2.5741804 -5.4599795 9.4435215 -2.5270615 -7.5405293 -3.3206825 5.71295 -4.9475617 -2.9794066 -4.3840823 2.8246927 4.1781764 6.9501 -3.163842 8.446019 -4.2739997 -2.7104452 -2.0791419 -1.3776219 1.9541293 2.7333214 12.127496 -0.3684476 -0.05134909 6.0060515 -3.9095643 -6.4831057 5.2084985 -2.5288947 2.2552564 9.891572 5.342085 -1.2416512 -2.3623135 8.396351 6.6496778 6.6930156 2.1696198 6.8999166 -4.9526396 1.2909613 -3.6739953 0.61975825 2.0417771 2.7942395 1.7912893	(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate is conjugate base of (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid.
3716971	0.30492467 1.7851431 0.3497939 -0.98855543 -1.9878294 -3.1638284 0.20994866 1.059687 -0.73836935 1.2703604 0.5677438 -0.9949288 0.42659453 -1.4007459 -0.5531672 -1.2955242 -0.033833824 -0.04966493 -1.7939062 1.1744329 -1.1820261 -2.6619625 -0.84580046 -2.4511764 -1.038988 0.25789663 1.363747 1.3624657 -0.99528986 -2.238295 -1.8236781 -1.4637109 0.7467678 1.5818764 0.7978938 1.7487651 -0.13045068 1.3986461 0.8382255 3.5661635 -1.7065301 0.8888702 0.6460061 0.049999174 -1.4292607 0.9358922 0.19414338 0.13604479 -1.4699342 0.16573587 2.6871624 0.31497353 0.6177314 1.7118261 1.718467 0.6766731 0.38057044 -0.4851872 -0.14632607 -0.22983924 0.73976797 -0.82038844 -0.013587892 0.45368993 -1.9121745 1.6116979 1.4836711 0.2300308 0.84593993 0.07362832 1.9900401 2.0635252 -2.189787 -0.9003772 -1.3752708 -1.5067205 -2.0009313 -0.5897505 -0.031183846 0.7924372 -1.4094168 -2.659625 -0.5993603 0.41461974 1.2943603 -1.3707108 -1.2682214 1.4641877 -0.43575114 0.6606449 -0.17477599 0.20816676 -0.0347386 1.9164592 -0.96943665 0.6159745 1.2630692 -1.520974 -1.7294996 -0.9067128 1.2718561 -1.0015441 -1.5689981 -1.5908964 -0.8674637 -0.79519 -1.488001 -0.680318 -0.02139379 1.3086171 0.33027732 -0.7362383 -1.2031655 -0.1524791 0.9290178 0.04236795 1.2163861 0.89430505 0.549147 0.8795591 0.3893193 -1.0850328 -0.7435958 -1.0908054 -0.4162398 -0.5026849 2.1633472 2.1832283 -0.4764089 0.3912772 1.1648762 0.3813222 -2.5259254 1.1560926 1.75305 0.9975842 0.15512541 -0.4062128 3.5730371 0.27679858 0.21698749 -0.14965893 -0.8472628 1.9125531 2.7218843 -2.779496 -0.64627445 1.2137758 0.71507585 0.7104011 0.03779985 -0.2526663 -1.6410767 -0.6276135 1.183422 0.5843265 3.017112 0.5285318 1.3391997 -0.083243996 -3.0563772 0.8431246 -0.05345982 -1.191897 -0.28398362 -2.7965214 3.1476045 1.5058064 -2.0339866 0.24804832 0.047356293 0.9700096 1.2732441 0.17086829 0.4103039 -0.34769493 2.1220443 2.3112047 0.19180687 -1.7935566 1.9367776 -1.0641024 -2.5532732 0.5607006 0.049035877 -0.24575767 -2.2768328 0.49674827 0.5961584 0.2980734 2.2732244 2.003977 1.5459578 -0.3169546 -1.7740875 0.692873 2.058254 0.61201835 0.12593977 -0.8583485 -2.7750084 -0.3461324 0.3253688 2.24383 -0.71498805 -0.5586991 1.9835474 0.102885425 1.7976824 1.6818757 0.40590712 0.4040834 0.2896398 -0.2861062 2.7975857 -0.48910585 -2.0277584 -1.4942287 1.9006788 0.5899023 0.20664805 1.280319 -2.0419881 1.6584274 -2.469638 0.032788 0.029471919 1.4721143 -1.1560142 0.28213152 0.24152821 1.5021638 -1.5039423 -0.43434227 0.57223696 -0.14971507 1.0077491 -0.998705 -1.2764772 -0.4436406 0.9801624 0.33604628 -1.1088603 -0.19999264 0.7245093 -2.2943559 -0.15923353 0.7158993 -1.2108848 -0.45784155 2.2146783 0.6959383 -1.0203756 0.92971826 -0.7021085 0.08199638 1.2634478 -0.8245177 0.65543073 -0.923106 0.3503932 -2.3575177 0.052516326 -1.0369571 -0.9839848 0.44237396 0.66590816 0.339629 0.87888575 -1.3202257 -0.76489496 1.3381526 1.9047842 2.4054842 0.91198564 -0.31609374 -0.084835336 -0.84564793 -1.3789234 -0.13082045 -1.3829951 0.49659413 0.6295839 -1.1338019 0.27664888 -0.815957 0.64132047 0.17766482 0.2507014 0.14179084 3.509436 -0.7421875 1.0155815 -0.9963676 -0.27957705 -1.4389218 0.03482394 -0.11371897 2.6291173 1.0429027	Oxalate(1-) is a dicarboxylic acid monoanion that is the conjugate base of oxalic acid. It has a role as a human metabolite and a plant metabolite. It is a dicarboxylic acid monoanion and an oxalate. It is a conjugate base of an oxalic acid. It is a conjugate acid of an oxalate(2-).
5363258	4.666029 5.5595775 2.766027 -10.116664 2.7532322 -4.8483224 -4.712752 8.0796585 -8.723778 5.9281893 8.399773 -11.136375 3.143133 -4.684442 -2.56598 -6.2851005 -0.8208407 9.454949 -12.478088 -2.1413918 -6.065478 -3.728163 1.5811584 -18.64957 -3.6051693 10.670009 0.4421279 13.091985 -8.938055 -7.422426 1.6792496 -7.206126 -1.773758 7.8421664 10.789393 8.068637 -7.159095 20.382013 -3.3488407 10.225734 -2.4086697 -13.503969 -0.81039715 -3.5284748 -13.964875 -0.0030203387 -3.856931 4.761915 -0.9235506 8.925509 10.242921 5.525201 8.71753 8.065371 5.581789 -11.337802 1.7919486 -2.7106018 1.4330623 -4.4632664 -2.9955938 -15.525619 0.114342906 18.613123 10.01007 1.21348 -1.6802549 -2.8655577 5.7774806 -3.8253396 -0.1388031 -4.162284 -6.5723042 8.669351 -2.806558 1.5314772 -1.401515 9.593444 2.4036496 1.2790523 -9.721135 -1.5595635 1.2772311 10.735532 2.7086384 -0.04585837 4.1120524 3.8817604 18.108889 -9.922356 4.401835 10.144495 9.466106 -2.3995965 0.84679055 -2.611508 2.419396 -0.6634343 9.093379 11.142443 7.413676 6.6802125 -6.9117 -0.4312296 -13.875768 8.87647 3.3800056 1.3273131 5.7685847 13.776623 -6.756059 8.993071 -12.694074 -2.796927 0.931461 -0.3434869 -2.8300004 6.2626605 8.991904 14.107243 17.57738 5.1144676 -7.6726007 -0.7829347 6.1490736 -23.032536 10.1214905 15.339575 1.8701192 10.523067 17.357079 -11.853388 -5.3396215 6.2688026 9.955443 -3.4669838 7.075347 4.8416247 18.579311 0.37933236 -10.217752 2.5692778 0.09756547 6.3864355 15.009083 -22.38578 -7.703956 15.626225 -12.473913 1.9364617 3.6111028 -0.23558606 -9.633011 4.2566404 -8.219305 5.625639 7.62908 15.077217 21.8361 -1.3647815 -15.32858 3.8664281 -8.393105 -10.611521 12.013502 2.2600787 7.1627045 14.932995 -7.1671247 11.230091 6.868038 13.070811 -2.6448948 2.3475642 -3.6006732 -0.7010324 19.333517 6.874181 -18.130985 -18.105211 1.6409925 2.751203 -6.409555 1.532013 10.707698 6.8646603 -3.3768857 0.84760135 7.354206 13.0703945 2.175901 18.873625 -4.238727 -0.56340826 -0.07479271 2.0887306 2.1225414 10.373495 8.270256 3.5549777 -9.794089 -1.0976582 4.6433477 4.64059 2.3788617 -11.656643 0.9782597 0.060333192 -0.110550486 0.94912696 -7.8305364 -1.0595722 8.993764 -15.060047 1.3748496 -2.4225526 -9.301429 -3.8032224 12.4594755 -5.127644 -5.3061056 9.971317 -8.609252 6.881117 -27.00728 4.224009 -7.7337437 -0.47085303 -9.283663 10.295381 0.95671964 2.656889 -7.2999415 -7.3570676 0.9828963 1.7331523 17.113768 -0.17732082 -6.7623014 0.5920302 -1.9144052 -4.4111753 5.4757605 -3.4497678 3.5386229 5.8059053 4.288615 -3.236557 -6.066573 12.4193 8.801631 -2.1742375 -1.7011422 2.4758284 2.7475429 -5.0207934 9.357525 -10.765856 -10.593627 -7.286668 2.8633232 -8.194987 -2.232582 -7.231268 8.835499 0.07004376 0.8421961 -10.070534 10.758202 -4.1498213 -8.221564 -6.646819 2.4660952 3.7462237 -0.40213057 16.773937 -6.2604876 -5.8626723 11.572782 -6.761559 -8.462084 -0.69496703 -5.357177 -3.7997646 12.284488 7.487683 3.220496 -2.978315 9.512606 9.717516 11.39073 4.492445 8.339248 0.333092 6.6431947 -9.163662 8.8379755 -0.4449764 5.0518045 7.4322395	Palmityl palmitoleate is a wax ester obtained by the formal condensation of hexadecan-1-ol with palmitoleic acid. It derives from a palmitoleic acid and a hexadecan-1-ol.
71296205	7.569803 11.312441 5.2118664 -16.066105 4.812186 -12.030851 -6.189201 13.832675 -11.680375 7.791075 14.688679 -16.744003 1.9457604 -6.424837 -3.1124434 -9.761677 -3.975345 12.111901 -20.267094 -0.97116244 -14.030163 -9.490921 -1.6988463 -26.980072 -7.58764 17.409891 1.8488598 16.704912 -13.242686 -11.480573 2.1660218 -10.808052 -1.9771272 12.368038 15.724772 13.169092 -9.864514 29.12905 -6.0713654 14.717172 -6.04981 -19.939608 -1.8896356 -4.9452205 -21.017609 0.8582935 -4.1663337 6.127358 -2.9649053 11.796018 17.482052 7.7812366 13.778083 11.991071 11.943419 -16.171371 3.5192199 -2.4931862 -0.26667923 -8.069976 -2.6146648 -23.138758 3.6807652 25.860018 14.184931 1.6217103 -0.66181076 -3.4375873 7.3164067 -5.7739086 -0.6622108 -3.6761615 -10.792027 12.0276785 -4.9354844 2.0951498 -4.200599 11.271743 2.740991 3.0800486 -14.751507 -5.150671 1.2024567 13.953091 3.6155334 -1.2903196 8.981584 7.146758 25.684381 -11.695939 5.283074 13.485035 12.10186 -4.167782 0.19062725 -0.72223127 5.161525 -0.32993126 11.659485 16.965631 13.126588 11.420804 -10.84355 -1.7401195 -18.715746 9.228319 3.2391064 3.5326166 9.519379 19.860455 -12.407963 10.377765 -16.832062 -3.2563324 5.455172 -1.2789739 -5.2990055 6.8929925 13.983103 20.08689 26.73525 7.838133 -17.800314 0.021881256 10.276358 -31.73195 16.339802 24.188488 2.938881 14.101314 24.28444 -13.953971 -8.670717 9.428663 15.229457 -6.6235065 12.113981 4.5748453 28.241806 -1.9132937 -12.23742 2.305053 1.9083672 11.704775 24.072617 -32.151478 -9.701017 25.029018 -17.93737 2.2865694 8.030819 -0.10939257 -15.057933 5.0067058 -11.335716 8.023643 11.956246 23.275852 30.70093 -1.4831303 -20.113224 6.2750177 -13.428322 -16.15951 17.267715 1.962223 12.457316 18.679653 -11.547012 14.939695 8.817762 20.694487 -2.8203318 -0.042925075 -6.304537 -2.5485644 30.388884 11.608574 -23.179655 -28.573889 1.5503364 4.4916563 -10.718703 2.512766 14.809289 9.781234 -3.197831 -0.04173454 12.441426 19.524603 5.1697025 27.929918 -6.3148236 -2.0824006 -2.5573826 3.1839633 2.4821336 13.732048 9.4182625 2.475226 -15.578143 -3.098963 8.531523 8.319091 5.039372 -15.269405 1.5952625 0.9723819 2.6879933 2.0903993 -8.694978 -2.6526654 11.054892 -18.991604 -0.77839893 -1.7583895 -13.777819 -2.7926514 19.763718 -7.1755123 -8.199125 11.477964 -10.649645 9.692478 -37.17902 3.0701392 -10.820584 -0.57006735 -14.622275 16.490057 -1.5478799 5.00782 -11.792503 -8.887653 2.382453 -1.0241355 23.848196 -0.36160144 -8.969441 1.8692262 -0.8161713 -7.4164047 7.695592 -7.574031 10.137596 8.855976 4.2398314 -5.6238117 -7.3655553 16.935251 12.683558 -2.161966 -1.1811254 5.027001 3.1125746 -6.9067554 12.65946 -16.047972 -14.88001 -9.428253 4.8215356 -11.184737 -1.210341 -9.77087 13.05973 -1.2957965 1.9772938 -13.536325 17.027748 -7.8460326 -10.902308 -7.186335 3.7329059 2.7908251 3.0444481 24.54545 -7.8421354 -10.655615 15.779954 -7.7327876 -8.720207 -3.1483345 -8.1423855 -3.919816 19.774542 7.969733 3.2947288 -1.8089547 13.451479 12.100827 18.89316 5.7534094 12.336788 -1.7549132 7.86545 -13.817115 9.371187 1.1332877 9.747454 10.951047	N-hexacosanoylsphingosine 1-phosphate(2-) is a ceramide 1-phosphate(2-) in which the N-acyl group is specified as hexacosanoyl. It is a conjugate base of a N-hexacosanoylsphingosine 1-phosphate.
5917	3.585602 3.9922273 -1.8909118 -1.5662972 -1.2864977 1.7544166 -4.4155517 1.4638189 -2.2503603 2.674225 3.430874 -3.018034 -0.07923957 4.7742114 -0.27513835 -0.13658646 3.083516 0.79849327 -0.6255396 2.1984878 -2.2745247 2.5151265 -4.673351 -1.5927677 -3.022362 0.38944054 -0.2806837 3.723699 -0.48487794 -1.2786474 1.29103 2.115426 0.29501525 3.2912216 3.7211764 -1.5118349 1.5793797 -0.013164617 1.241069 -1.708995 -2.7618046 -0.0036362633 3.0638628 1.2151486 -1.1362661 0.5053873 3.1798804 -3.22814 -2.2484756 -1.2053096 2.5448306 -0.5858321 -0.34644988 0.073041655 -0.28570032 2.4762719 0.37703055 0.7090362 -2.4001298 -0.32630855 1.9381357 -2.7977312 -1.237964 3.2024283 -0.416074 -0.21903394 -1.5932229 0.9325806 -0.17809692 0.7292647 -0.9089072 0.523883 -0.89473575 -2.2737656 0.21504137 0.18456028 -0.23977062 4.728373 3.2202592 2.0821722 -2.3904712 -2.0621564 1.2268884 4.1925354 1.2382584 -1.6580174 0.82432526 -0.76562893 6.4973383 -4.3975472 -1.5764208 -2.7470949 -0.93276256 0.45459524 -2.4132302 3.1558456 -1.8506348 -2.0850797 -1.3245139 1.3662561 0.7164626 -4.10074 -2.6488633 -0.695147 1.8466547 0.60215837 -1.1750717 -0.39196685 -2.6645153 3.8528955 -0.42294523 0.5412207 -0.15343037 -1.1556736 3.4146879 -2.4221025 -0.37167838 0.33095437 3.4568222 3.4524977 -0.40831453 0.0052766204 -3.3659668 -0.32225397 3.1009104 -2.2910392 5.252685 1.3011682 1.1019516 2.980723 1.3857756 1.0388432 -6.6153326 3.3351738 5.2042623 0.39979112 2.2044053 -0.15694065 2.4363637 2.8643963 0.29062876 0.33483523 1.1191584 3.3818908 0.2323992 -0.27828828 -4.0392075 5.043088 -1.1165178 1.7173866 -0.13722791 0.042563915 -1.7630882 0.08165863 -1.4809756 -2.1164448 0.5637306 1.6404719 1.4154795 -2.8924482 -0.8420091 -1.0548108 -6.305085 -0.3861858 -2.7066312 -4.777813 4.726586 2.0454645 1.0679784 -0.14107876 -2.197289 -3.3344784 3.1945467 -0.33755738 0.6656594 0.25924808 -2.2095208 0.49566695 -0.6533716 2.5934558 1.8717217 -0.58984166 -0.3457274 0.3997477 2.7309039 -0.7420326 0.38376743 1.4488815 -2.0921612 0.6578884 5.191142 0.660831 2.0752883 -2.703083 -1.5223279 0.6801005 -1.0043061 -1.5710596 1.3284926 1.1191672 4.574117 -0.71212554 0.73361325 1.8393308 1.0420862 3.165143 1.33417 -1.0528215 0.78614044 3.6627574 1.4471447 0.9079957 2.3371992 4.012834 3.8940253 1.9169089 1.1026542 -1.476385 -2.1301234 2.3065574 3.2787035 -6.112308 -1.7587495 -2.6523895 -2.7076871 -1.8166186 1.3781356 -4.0264516 -0.06766866 -0.32286584 -2.8380117 -0.4908836 1.7996868 -0.45105833 1.1495627 3.1145844 -0.2886329 1.2380623 2.295643 -1.1641898 -0.8335084 -4.5256033 -4.523934 0.32189888 -3.4693258 -0.25762585 3.604038 1.6052648 -2.0493689 -1.2491326 2.8917894 1.5220515 4.5913644 -0.27059087 -1.5730339 2.422602 2.0798845 -3.1532187 -0.26341152 -4.242551 -2.793249 1.2186345 -3.4250028 2.3354359 -3.461163 -1.7833127 -1.7446115 -0.8305311 2.882537 3.4699326 -0.6489636 1.2367154 0.8151817 3.204586 4.6934333 -4.4086466 -1.0525308 -2.5092003 -3.5939643 -3.3719373 -2.3832362 -2.3238888 -1.6959019 1.1210767 0.8089738 -2.7464983 -0.8487707 -2.2742815 0.2023488 -0.1551921 1.1780915 -0.13579229 1.5085919 0.24481297 0.7103639 -2.6674676 1.2263519 0.9368736 -2.28287 1.0188875	Pentetrazol is an organic heterobicyclic compound that is 1H-tetrazole in which the hydrogens at positions 1 and 5 are replaced by a pentane-1,5-diyl group. A central and respiratory stimulant, it was formerly used for the treatment of cough and other respiratory tract disorders, cardiovascular disorders including hypotension, and pruritis. It is an organic heterobicyclic compound and an organonitrogen heterocyclic compound.
91856860	-5.3189225 11.434654 6.814414 -1.0878412 1.3359499 -33.618996 4.0774245 -0.8385625 20.20663 7.6891084 -0.52645946 -8.507624 -15.266423 9.201801 8.209744 -4.567294 8.709511 -15.200834 -39.42437 18.724115 -9.483902 -26.291174 -19.166964 -8.9892435 -14.728058 3.7267783 5.3078403 10.195628 2.6040661 -11.03819 3.9936965 -3.37007 5.580003 15.095645 27.701412 1.2092614 -8.554638 17.222511 4.958609 0.7474293 -18.16283 7.492504 -2.7496338 2.1783905 -5.7384443 0.1255641 -1.2472991 11.959135 -2.182487 35.413063 12.535813 -5.0965614 17.111 3.1963217 26.240608 -0.00066788495 -6.1803055 16.778828 -5.824026 -4.1140957 8.2076845 -12.302117 2.6196725 8.967249 -11.075113 0.6147362 8.166271 6.532529 -1.3999414 -12.604543 2.0020926 8.019277 -18.20522 7.0501127 -0.13390115 -10.830668 -28.932638 18.355162 -1.4363508 3.8540003 -16.572021 -12.900704 -9.620125 5.12611 9.62126 -4.359493 15.41671 4.732829 13.936451 -5.578401 -2.4459708 -0.103210635 -0.14278445 7.323397 -3.3196595 -7.621422 15.560887 4.709452 -0.33120137 -6.20886 16.318384 -1.080362 -23.573748 -1.3008754 14.876103 6.305354 -2.6200495 2.3652303 3.2953095 9.2168255 -12.852758 9.942508 5.732273 -3.3768194 24.409344 -16.233406 -7.0268793 9.457808 17.241344 13.776677 15.476109 5.330247 -19.13598 -6.511972 11.587314 -32.469967 27.70537 14.172035 -20.573523 14.534337 0.3143435 8.463811 -21.689222 28.161129 35.678265 7.061358 8.419562 -5.660171 27.837275 23.10133 -13.101769 -0.3319026 6.1122737 8.069999 37.59989 -14.0999365 -13.079239 27.802515 -21.383924 3.3990326 14.677511 6.7679296 -16.870369 7.3594165 0.54724514 9.320062 30.87975 17.027853 33.902283 -7.638967 -31.71566 1.4286921 -15.439135 -1.7517368 10.257872 -4.8800654 46.68456 13.519949 -18.953756 0.30717614 13.582718 18.883974 14.5745 -3.7381258 -5.268126 0.734023 23.685968 22.50081 -5.7290354 -3.605034 -17.435993 3.663135 -16.914242 0.8654745 2.2909095 -5.7471952 4.6437707 -13.633203 5.651638 -1.5975482 12.228324 8.885211 4.6231356 10.735101 1.48091 12.617844 3.2959914 2.261171 3.8716712 3.879448 0.32675844 -3.2822943 9.022276 22.4719 8.309276 -2.0081334 -3.0781894 0.83247054 -0.7444987 13.191188 3.728859 -4.3510065 -12.312079 -6.2739096 -8.4696455 14.741734 -4.7206554 0.051240414 8.890122 -9.94702 -3.3865292 -0.28862843 -2.4421484 16.388828 -7.1824064 -15.659486 -16.341269 5.735399 6.870125 8.689177 -0.15851149 3.9744027 3.6470234 2.270326 -3.8383865 2.7122295 17.849009 -1.3916116 -23.383951 -10.569017 -5.0556073 -2.0547843 -1.007627 -4.7023864 14.158348 3.769375 2.7910702 -12.053763 -4.803404 -3.1373947 6.089081 6.0416145 -10.316981 9.668876 10.459861 14.211116 0.4626494 -24.578869 -10.919886 5.8467917 -11.3558655 -11.185261 4.0567656 -2.2734 3.3614154 -6.8736963 12.089525 9.804643 17.173126 -4.0787764 1.5455374 1.3786036 2.8433092 2.1562836 25.361092 23.937218 -2.9855983 -11.4369545 12.843569 11.456389 0.15928537 -4.286761 4.3620996 0.4278214 16.76829 -15.358366 -9.389313 -6.3227077 20.339432 5.8446326 9.804673 -10.846697 29.77501 -2.848815 7.5679603 -25.99586 -4.49377 -5.946265 14.439782 7.187673	Alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino tetrasaccharide consisting of two alpha-D-mannopyranosyl and two 2-acetamido-2-deoxy-beta-D-glucopyranosyl residues joined in sequence by (1->6), (1->4) and (1->4) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.
9546757	6.655556 13.484024 4.42176 -12.375818 4.1454377 -11.591715 -6.9962997 11.613602 -8.724455 8.995326 13.446956 -13.377394 4.27067 -4.222134 -2.7718825 -7.591685 2.1660762 12.680758 -21.188591 0.98273313 -9.019262 -6.18511 -0.9107086 -23.182772 -7.7577133 12.527459 0.09136732 19.792915 -12.210528 -12.061997 1.5097657 -8.842128 -3.2631676 11.594613 18.033758 10.875391 -7.632457 26.109802 -3.6256735 10.962854 -3.7037842 -15.0705595 -3.5302687 -7.7605014 -21.257454 1.3666782 -3.106476 6.9503202 -2.4089043 11.162641 15.48717 6.9396157 12.324607 10.934507 9.648723 -15.172695 1.8501474 -2.932877 -1.5212262 -9.277506 -3.2035413 -19.514923 3.6974757 25.691431 9.111936 2.2813404 1.0726622 -3.5924537 11.012664 -4.073389 1.4210263 -0.47634563 -12.729528 11.422831 -4.558604 3.0789344 -6.619789 14.684459 5.293142 5.185878 -12.890899 -2.5373602 0.7227984 14.101134 2.925434 -0.49705446 7.3551297 7.387576 25.620619 -14.259508 3.8367443 10.760357 13.108589 -2.7895591 -2.546469 -2.6802151 6.3803043 -2.4909441 12.782438 12.971464 11.884913 9.765545 -10.64987 -2.2232213 -17.762083 8.236086 4.5552053 -0.75064445 8.060541 19.560253 -10.381965 7.3552403 -18.90084 -3.3338099 3.1190534 0.7930657 -6.8141947 7.1556654 12.67541 17.428581 24.17584 5.7422113 -12.050986 -0.4025422 10.25956 -32.99077 18.412739 24.045923 0.5853534 17.670126 23.122698 -13.3523655 -9.250239 11.075173 17.739792 -5.40688 8.606626 6.3032117 27.689901 4.6418786 -11.745176 1.4469057 0.06603519 9.722684 22.625193 -31.42998 -9.162405 24.920141 -20.349915 2.7988558 6.7243943 1.1160995 -16.221235 4.8099885 -9.899582 8.793182 13.007681 22.860626 31.42576 -4.618353 -22.897974 5.08397 -13.488786 -13.835175 15.85603 -0.24305362 14.107138 18.84322 -12.01092 14.030102 10.477402 17.628195 -1.2040999 1.9537852 -5.02076 -2.4594636 29.09912 9.877641 -20.952673 -22.295729 2.01023 3.0626864 -9.354605 1.2854638 15.399706 9.671912 -2.6835852 0.28174892 10.044765 14.990036 5.230416 27.16142 -2.6141264 -2.8514082 -0.63371587 4.4350824 5.342439 12.422692 7.9838986 3.7601638 -14.7985 -2.1044683 8.665198 7.8487153 5.604742 -11.634103 1.058182 -0.31941795 1.6658692 3.551026 -9.371221 -0.8206296 9.457877 -18.323902 0.59263426 -1.669294 -10.303049 -4.303816 20.072018 -5.82452 -7.7760887 12.586514 -11.488839 10.9279375 -35.967625 3.5246935 -12.495124 0.6381432 -11.152541 12.081625 3.697823 6.335488 -10.226954 -10.4343815 2.4159238 2.4289312 25.382198 -1.9625598 -10.554405 -1.9966562 -1.7170353 -3.416252 6.632679 -5.627988 7.055128 5.558604 2.7565176 -4.1844807 -6.256597 17.291271 13.161802 -1.798657 -1.4304428 2.1802027 4.4677477 -5.428015 12.95949 -17.705791 -12.63117 -7.8364973 5.1284127 -11.574494 -2.1326556 -9.220521 14.108984 -1.0038886 3.4627068 -10.162916 14.526806 -7.7849402 -10.432635 -4.9585576 4.9531193 1.5931169 4.6191983 25.826757 -7.7642593 -11.635654 13.884505 -6.79025 -8.161619 -1.6740247 -8.580149 -4.567114 17.615978 7.1324124 4.5554676 -6.625945 12.864889 10.110861 15.909098 3.1846108 12.707412 -2.5232594 9.808673 -12.268284 7.6890497 1.3299718 6.3521514 10.815825	1,2-di-[(9Z)-octadecenoyl]-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.
15297626	3.6353858 11.658703 6.322142 -15.755062 5.36202 -18.880314 -5.404466 11.70159 -6.659252 7.1923018 10.66737 -20.503105 -2.9311967 -3.8900394 -2.1947231 -8.76984 -3.3714306 6.966282 -28.615818 2.877368 -15.553478 -14.879359 -4.03638 -29.577236 -8.671465 18.750847 2.6368551 16.910465 -11.149797 -14.230622 4.111526 -11.154536 -0.5983327 15.937592 20.087278 12.535242 -13.714699 32.640865 -5.302444 15.584206 -10.918501 -18.905931 -2.2947898 -3.3028371 -20.988314 -0.520864 -6.4434443 10.668608 -1.82596 23.498806 17.04888 7.2547975 15.549688 10.892077 16.741575 -14.073886 3.8289816 2.323476 0.32009995 -6.965537 -2.9318724 -26.24588 5.299978 27.502943 10.845297 0.42412007 -0.04882417 -1.5151911 3.4621174 -6.773504 -0.995186 -1.701497 -12.319121 14.515108 -5.0716476 -1.5327983 -7.7074056 15.509542 0.9030936 4.0503206 -18.393253 -7.914693 -0.33424294 15.499709 7.274565 -3.0068176 12.911026 8.215862 28.155039 -12.647172 5.1987853 11.894048 10.48529 -1.7646316 3.1973553 -2.772671 5.583703 1.967021 9.806761 15.950694 15.189739 10.81615 -15.572674 -2.1048136 -12.422532 10.989679 2.419049 7.358935 7.587633 19.615522 -12.670078 13.276224 -13.790419 -4.5015144 10.185526 -7.494936 -5.7815537 10.384471 17.01741 22.899096 27.066626 10.782288 -21.99068 -2.4536068 9.7847395 -35.84986 19.867104 25.688225 -2.6324325 14.956038 23.107576 -11.177586 -12.171011 15.067909 22.708168 -4.6358247 11.029987 4.0856986 33.508003 1.6712403 -17.91247 2.3061476 3.8332696 12.152609 32.21256 -33.139053 -13.769723 28.179502 -21.511423 4.0644054 11.607382 1.1255994 -17.045504 8.566974 -11.565038 10.487233 19.705921 25.166103 37.314964 -3.035818 -26.521313 4.262273 -15.583826 -16.48431 18.5398 3.0653403 24.66697 20.195148 -11.9583 15.694245 10.939259 23.367264 0.03096592 -1.3369517 -7.2820272 -0.97865117 33.948315 17.069742 -28.613226 -30.297976 -2.4863625 3.6312006 -14.27364 4.590745 16.035244 8.102702 -1.2557023 -2.7389846 13.321434 19.229958 8.012768 27.647661 -6.577444 0.7088119 -0.82626057 6.385042 0.94475365 15.670695 11.714414 2.9243853 -13.298417 -1.9234066 9.8044815 12.323997 6.3783293 -17.61148 -0.6386144 1.6223627 -0.16632187 4.02042 -5.812415 -3.8974023 7.4485126 -19.353537 -2.8458128 3.412816 -16.995089 -2.2638257 19.807941 -11.42344 -8.134084 10.669293 -9.504308 13.036089 -38.160423 0.07589832 -14.606647 1.5025878 -13.04102 18.838074 -1.1590376 4.3052835 -11.445472 -7.6109867 1.306373 -0.30743256 27.096216 2.3871145 -14.480206 0.79433095 -3.198355 -8.835611 7.1460257 -6.354801 13.266579 9.382775 5.339352 -9.725271 -9.033512 15.248367 13.6202 -0.33410257 -4.4747477 8.642589 5.733818 -3.145209 12.099124 -21.629309 -17.508303 -6.4547496 0.94142586 -14.148179 -0.014835715 -9.025395 12.511573 -2.6254096 4.7477164 -11.93349 20.665583 -8.151486 -10.229154 -8.16188 0.81739616 4.52111 9.338063 29.37284 -9.805689 -12.163605 18.099428 -5.536812 -9.450279 -4.145368 -4.692217 -4.5857763 24.381155 4.8989725 -0.4059198 -1.6970918 19.014776 13.599854 19.033403 2.864868 21.093092 -2.450828 8.508793 -22.012924 10.121635 -2.1988852 13.108887 12.747464	1-O-(alpha-D-glucosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having an alpha-D-glucosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen.
170012	-1.3671899 7.293126 -4.79845 -2.7715878 2.9191825 -14.003295 -7.1354656 6.0982394 -3.355321 9.114459 3.6059248 -10.815099 -2.4644463 1.499838 1.4764519 -5.012309 1.1791643 -1.3809268 -15.468524 7.2438345 -7.5310674 -7.7989035 -6.721968 -6.9865165 -1.2139704 5.092673 0.053859144 5.76248 -1.8496357 -10.845611 0.29753938 -1.3195021 0.47553572 9.876723 8.415055 3.0146008 -2.6542048 7.476069 2.1899834 1.5732987 -4.3411326 3.239654 0.24043268 -1.3733379 -8.580346 -0.9266809 0.62366223 0.014637917 -2.7266624 7.4644804 6.8535366 -0.67746186 4.8742557 2.6654367 4.1403046 -0.95391524 -0.16789149 -3.322388 -3.6657867 -5.240008 2.0810912 -3.4661758 6.0538616 4.2711077 -7.6617146 2.8529692 2.9834237 4.758136 -1.3370907 0.78819144 2.259066 5.378859 -11.772024 0.97899073 -4.53614 -2.3369956 -5.0192537 4.5689425 4.202256 8.18106 -6.769472 -6.833737 -2.8125637 6.20747 4.4948215 -3.9228432 4.4139295 5.2749696 6.1120415 -2.4677668 -1.5340153 -0.8397083 -0.77050096 4.8531723 -3.2285724 0.18350688 -0.24991481 -2.993828 -1.6931715 -1.0491457 1.278749 -0.4716063 -7.51789 -1.0860807 4.1884727 -1.1645473 2.2088058 -2.4997196 -2.37392 7.2080603 -7.3010488 -2.7833006 -7.770389 -1.7728258 9.498995 -4.329879 4.95127 5.975408 3.5341763 8.246971 6.3582096 -3.4808862 -7.583908 -1.0435576 5.91908 -8.725942 15.513254 9.772132 -2.5478644 7.6636543 10.787618 2.0046587 -9.710103 10.706773 12.207016 -0.8962563 -0.22776523 1.5371832 11.87384 4.768665 -0.85132384 -3.633234 2.1232824 5.221905 13.139903 -7.024029 -3.093216 10.879469 -9.739859 1.9922497 7.935436 -3.0955908 -9.198827 1.1321634 -2.4930618 1.2575005 11.605291 4.8148336 8.602971 -7.390628 -8.678568 -3.5638647 -9.433947 -5.273149 4.3572745 -7.8653893 18.184875 8.302177 -6.3635073 -0.1801854 0.42344898 1.3410356 7.9864464 0.6854321 2.6225505 -3.9373689 10.01762 4.565986 -6.1439443 -3.887781 4.344282 -1.4095331 -6.138903 -1.923527 7.948863 -0.22308536 -5.436028 -0.17551446 2.9257221 0.9748 13.667427 2.4898117 -0.14926578 0.63159627 -5.049188 1.8898665 3.3805294 1.0818939 0.9244661 0.2280243 -1.9568002 -8.481958 2.6096141 6.3365912 2.6617913 -0.2380592 5.3805223 -1.9500976 5.156305 4.0299425 -0.08008777 5.874346 3.703425 2.8555174 4.1344705 5.4442925 -4.333498 3.0241976 0.8548758 -4.1090107 -0.5215441 -8.934383 -6.2008953 2.6277845 -10.798743 -2.0971363 -4.2929916 -1.8902247 -2.6164258 0.8266963 1.5645936 6.7149725 -4.750331 -1.4342326 -0.38096628 4.2039976 6.506088 -1.2218935 -1.8931335 -3.5202749 2.3844733 -2.9284258 -4.5652657 -0.15853068 -0.9721234 -3.81403 2.5787017 -3.0145304 -5.805544 -0.5783901 9.8859 3.5539505 0.92474365 5.5559926 0.7352398 6.0244718 5.770392 -10.081865 -0.5115478 -2.9470074 -1.348174 -4.2997894 -2.6041167 1.5063326 1.072556 -0.49486312 4.0535507 3.3505213 4.8117795 2.195004 -3.4108634 1.9004631 4.4115567 2.242501 11.30708 0.40976638 1.1088929 -3.018207 -0.75574154 -0.58742785 -3.1583617 -4.519258 1.4158471 1.0679427 4.9204025 -4.2882543 1.2653753 -1.5485814 2.6549916 -1.1553099 5.9495106 -5.550229 8.995949 -4.78134 -0.68613464 -13.176561 2.9109027 1.919476 3.6276016 4.3992777	Blasticidin S is a blasticidin that is an antibiotic obtained from Streptomyces griseochromogene. It has a role as a fungicide, a bacterial metabolite, an antimicrobial agent and a protein synthesis inhibitor. It is an antibiotic antifungal agent and a blasticidin. It is a conjugate base of a blasticidin S(1+).
5282917	1.3086051 2.8873858 1.4612353 -6.798701 1.7111052 -4.2848215 -1.2717555 5.795966 -4.5802436 3.168341 3.349191 -8.143041 -0.020113267 -3.211909 -1.8416016 -4.169801 -1.5652672 4.8651543 -7.788868 -0.3196969 -4.872023 -3.569934 -0.5733557 -12.91426 -1.7644693 7.91833 0.652378 7.3232884 -5.418906 -4.702631 0.6110379 -4.2797513 0.32567 5.6268363 5.6724625 5.5412793 -5.5810013 14.028297 -2.284384 7.273551 -3.1553788 -8.18781 -0.07713215 -1.218579 -9.599529 0.11819364 -2.7081995 3.5518332 -0.67326087 6.6409945 5.5324244 3.4511616 5.1636405 5.4901695 3.9567242 -6.747221 1.3374618 -1.1925797 1.4603714 -3.0425818 -1.963329 -9.878453 1.1296319 10.97812 5.2207 -0.06869125 -1.1052005 -0.87496966 2.5019758 -2.2619574 0.13627514 -1.5886306 -3.3049312 5.7805233 -1.9906137 -0.8702878 -0.2862516 5.4973574 0.82279503 0.7397982 -6.23231 -2.929491 0.09972066 5.741031 2.3269286 -0.09466484 2.6244564 3.3730395 10.49807 -5.2302294 1.9231254 6.5192966 5.5678606 -0.9098486 1.044265 -1.8269473 0.91707134 -0.60049874 4.060577 7.369311 4.8162956 4.493044 -5.277295 -0.90750563 -8.16853 5.2481613 1.5450348 2.6091113 4.138715 8.011953 -4.1510053 6.427343 -6.8605294 -1.9238129 1.448372 -1.9763812 -0.5170146 3.595626 4.463729 9.747848 10.157365 4.3998733 -7.923452 -0.58221996 2.6994026 -12.248811 5.94218 8.996862 0.7421497 4.708134 10.1561775 -6.9641867 -3.3864727 3.2476306 6.2551885 -2.0026255 4.8783774 2.8021066 13.552938 -1.0102043 -7.293062 1.8626842 1.017868 5.0962043 10.604592 -13.950594 -6.273014 10.578372 -7.718517 2.0952895 4.224491 -0.857595 -5.924361 2.7289748 -5.461483 4.4560657 6.728283 9.901022 14.01395 0.02887275 -9.670119 1.7050955 -5.640862 -6.800013 6.7320333 1.1184031 6.4298754 8.910682 -3.905018 6.981818 3.8684673 7.0529985 -0.55892277 0.35660926 -2.46563 -0.9145568 12.81587 4.888428 -12.062147 -12.002234 1.2304764 0.12494229 -5.0260053 1.5745252 6.8281054 4.6444955 -1.8610072 0.44163454 4.8345194 8.41344 3.5292678 11.4415045 -3.0917375 0.023347648 -1.5589589 2.3019717 0.99154675 6.917767 5.442988 1.1487179 -7.686698 -1.0332786 3.6207535 4.5888805 1.3399901 -8.462283 1.006609 0.4237605 0.080471896 0.73062825 -3.3156652 -0.09983364 4.6802273 -9.425836 1.3141032 -2.1461792 -8.168569 -1.4452863 8.732908 -3.8480914 -3.4299374 5.492434 -5.3922224 5.2462215 -16.676458 1.5872781 -4.481365 1.53392 -6.124641 7.0825825 -0.66422623 1.4517119 -6.044871 -3.448365 -0.44680977 0.5686637 10.494532 1.2240306 -4.083592 1.7958837 -1.0147662 -3.9556613 2.1583023 -2.0426416 3.451004 2.8000293 2.8713336 -2.705736 -4.175716 6.366441 6.4413857 -1.4728087 -1.7993695 2.3140776 1.2847693 -3.079145 5.8378778 -7.989105 -7.1444063 -4.6048656 0.5525488 -6.5443535 -0.1679257 -3.5442688 4.563325 -0.52712524 1.6813825 -7.0791917 6.89426 -3.334893 -6.007063 -2.7503774 2.213341 2.9576268 0.9043119 10.899544 -4.5189576 -4.8589087 5.541283 -4.578331 -5.6539135 -1.3684932 -2.002409 -3.9499168 7.9556665 2.2450132 1.1957822 0.23606391 6.658145 5.5444345 7.843654 1.4349971 5.2884326 0.47675714 3.0232675 -7.2730045 6.0165324 -0.98892313 5.7469363 5.6930146	19-hydroxynonadecanoic acid is an omega-hydroxy-long-chain fatty acid that is nonadecanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a nonadecanoic acid.
24797084	-3.5051541 7.2460055 -6.545089 -4.766775 1.3477262 -9.224601 -10.881993 3.9329534 -1.4934828 -4.098084 7.8935986 -9.114101 0.3819429 11.848502 4.3952117 0.6017192 7.371322 2.2877018 -19.124372 7.0839853 -8.281581 -4.071045 3.0382779 -10.624332 1.7412424 -3.7576156 -1.8252348 11.595772 -0.65142447 -4.772782 -4.062765 -5.331352 10.960851 9.189208 0.62843204 10.119057 5.8526487 2.3578339 2.022007 -0.72457004 -4.636824 -2.4174962 0.44749245 -11.775983 -4.2439957 -2.5526562 11.163473 -8.126903 -0.46574804 4.386291 9.432513 0.8198102 7.3369856 8.775515 -1.7819844 2.3027709 -9.623388 -8.115414 -9.472114 -1.5923846 -1.435217 2.6509974 0.29952738 3.9214804 -3.2742968 3.8764107 0.97581875 5.9924073 -3.5138159 8.075603 4.6257825 6.475923 -3.9844105 -2.7352266 -4.5142307 -3.2561433 -3.9674437 8.92677 17.597944 14.103138 3.680519 -8.484774 0.60024357 1.5930002 -3.1566124 -4.5064425 0.16873881 0.05562851 12.616242 -2.6291027 -1.8215152 -8.509607 1.453183 3.3244486 -1.9046642 6.774315 -1.5836272 0.86474895 -11.047683 1.6709965 3.293278 -5.8629565 -12.836137 -5.0043583 6.0766997 1.0820534 1.4653974 -2.6842053 1.2664077 1.518569 -2.2510545 -7.5450826 -6.2972035 -4.973964 8.135953 -5.2219086 5.3308764 2.7289984 1.5988986 8.577463 3.9349282 -7.697744 -11.222295 -4.2685285 9.679649 -6.6516557 9.083123 4.367209 -0.72615373 2.8447816 7.5983677 -4.5436125 -17.243227 7.126651 14.662603 7.026972 -1.2950721 -8.170457 5.8967648 10.308913 -1.0717407 -3.783688 -0.7391189 5.157443 13.431789 -11.095641 -4.988999 6.8596187 -9.752967 -1.0382155 11.086673 -5.341671 -20.854471 1.9100661 -0.46805254 -0.8548813 11.191271 -2.3413458 -5.1157417 -9.591951 -1.1611022 -1.1800555 -9.007533 -3.1085422 6.975737 -9.874186 19.40605 7.4536715 -6.42622 -5.897088 -4.294513 -1.3329935 14.297707 -6.9142356 8.185268 -6.515813 5.512204 -4.121023 -6.095797 2.5142817 11.0563965 -1.3757788 -7.136089 -5.7372622 8.088113 -2.9636054 -14.423259 7.317212 -2.1550043 -0.2743138 13.924565 -0.46817032 -0.07059329 -3.2816918 -12.490115 -2.1259944 5.696076 -7.5997863 -2.944257 -2.7304847 3.3740087 -15.6280775 5.7097654 3.2918887 0.2760496 1.3102262 -0.053247973 -4.941847 9.75744 2.295751 -6.694188 14.8512535 5.6058383 4.155256 11.894955 -0.30751434 -4.010838 1.9871542 -3.2183902 -1.9127512 6.5794992 -14.104111 -9.44767 -2.669505 -10.277137 -1.1288353 9.808339 -13.852951 5.7047043 -8.289492 7.0412297 12.500997 3.3995473 -0.229774 -2.8099515 0.89846706 -0.8959956 0.8734486 -0.35165256 4.355891 1.544282 -12.588588 -5.6737304 4.1140027 -2.6956646 -4.351651 8.948038 3.3457065 -7.506175 3.9227605 4.21989 9.002875 7.205695 -2.4629488 -9.203125 -2.0199585 6.7161527 -7.7737117 5.838497 -9.445621 -0.44883335 -4.4564652 -7.5613236 4.1976676 -12.573109 -1.9917166 -2.0614512 3.3778296 2.602516 5.644647 8.549166 -6.2418766 4.2464404 18.088472 13.890759 -9.562894 4.8851295 10.815956 -4.504488 -2.723929 -15.770455 -10.713427 -10.196857 6.990555 3.1679466 -2.6554313 6.192764 -2.612406 4.9572177 -4.6076612 3.0712538 4.2726536 7.444695 -8.489622 6.628928 -2.793753 5.199755 5.9200296 1.691649 3.8912592	(-)-marinopyrrole B is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by a bromo group at position 3, four chloro groups at positions 4, 4', 5 and 5' and two 2-hydroxybenzoyl moieties at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has a role as an antimicrobial agent, an antibacterial agent, a bacterial metabolite and a marine metabolite. It is an organochlorine compound, a member of phenols, a member of pyrroles, an organobromine compound and an aromatic ketone.
44450793	0.74199724 7.8891506 0.14439335 -3.0248818 0.21684778 -7.2324643 -4.8199916 4.6312065 0.24796617 3.3163867 6.569042 -6.6321235 -2.5973215 5.5411334 -0.6546833 -2.2866805 -0.3946595 1.5246208 -9.258944 3.7085617 -6.0603466 -2.177513 -4.778484 -3.6008565 -3.120944 1.1134839 -2.4711452 4.8833137 -1.7518971 -5.648839 -0.29446802 -2.0290656 0.13456705 3.3055475 5.1213665 2.1386025 1.2931864 2.4680245 -0.5107842 -1.7450509 -2.8724651 0.13699982 -0.099388935 -2.8905988 -5.975717 0.71587515 3.345294 0.18646774 -1.875176 1.4792848 7.167927 -0.77139854 2.7611191 1.7903669 1.8482413 -2.8749056 0.26781845 -4.0007925 -3.9993362 -2.8127444 -0.1400978 -3.5062242 2.733264 3.6477787 -1.3980536 0.8275932 1.699272 0.59151846 1.5083272 0.67960894 0.84726965 2.2759402 -4.7023125 0.48929042 -3.7946794 0.84220135 -4.172563 5.6344776 2.6853073 3.1058145 -1.9502478 -4.8493257 0.6416999 0.5554495 -1.2450541 -0.184116 5.11336 4.904699 7.4703736 -3.2458763 -1.4497713 -4.025238 1.1920073 -0.7860573 -2.5652838 2.3622801 2.827155 -1.293866 0.31583455 0.9975972 1.5857625 1.1592394 -4.982095 -2.291867 -1.248559 -1.9976245 2.4093041 0.3311097 1.0528753 5.6553807 -5.032414 -4.071709 -4.085175 -1.3501021 7.6121287 0.3662057 0.31932735 -0.61814016 4.0344005 3.8839867 5.907968 -1.9036812 -10.034689 0.25932294 2.651736 -4.2488065 8.469316 7.905406 0.7042428 4.53933 4.5660014 1.0515347 -6.3684053 4.302361 8.484019 0.5901767 3.285454 0.76211727 7.4735866 3.0286696 0.22337395 0.056492485 0.7021396 3.3208272 9.385058 -5.012333 -1.7714107 9.443323 -4.9716806 1.3853384 6.691035 0.33556882 -8.571838 -1.4262564 -1.0797125 2.821529 6.3223653 5.757057 5.2105284 -4.380173 -1.7692479 -1.2876627 -7.501563 -4.4265833 1.9245824 -6.2625937 10.785078 2.4177399 -3.37001 2.4139698 3.2008588 -0.30485022 4.3591022 -2.0811577 0.7619438 -2.3873968 7.1810007 0.8367142 1.1538322 -0.70277476 0.039307646 -0.9455948 -2.5884752 -1.7919788 3.4500341 -0.0683897 0.30350435 1.5015347 2.2066312 -0.75814867 6.8698606 3.8868606 0.046227653 -0.9491343 -4.1728067 0.9638095 1.1952071 -0.88522005 -2.225069 -1.5413051 -2.3696563 -4.1440206 3.1296625 4.747543 4.000968 2.1368709 1.1898067 -2.838408 5.3219476 3.19348 -0.5740219 2.3038602 1.2758822 4.2266655 -0.7159214 1.745507 -0.17342119 4.7882757 3.3983643 -0.84976995 -0.027015924 -8.988897 -3.931468 2.0131748 -7.4600673 -1.9861869 -0.31574273 -2.8494685 -1.0642247 -2.4222183 1.7141804 5.6631618 -0.79174846 0.3468885 -0.27375197 -0.8764901 5.659961 -0.0060963035 -0.15634021 -1.1095054 3.13558 -4.361171 -3.202012 -2.0318527 3.7077458 -0.5871995 1.4153178 -0.25636593 -1.0245936 0.5393608 5.1111674 1.741275 3.9767535 0.37756488 0.65009576 1.851074 0.5019628 -5.3096094 -1.5878534 -1.8108418 0.73182553 -0.73802114 -0.43209723 2.4888215 2.36192 -1.3351008 -0.64366215 -0.06069219 1.3256859 0.1878159 -0.55749387 2.2335224 2.4255636 -0.07622747 9.705745 4.2787857 3.5832834 -5.4295344 -1.0038042 0.657133 2.0538719 -4.8040895 -2.5598967 0.53985476 4.9153285 -2.546504 0.6534787 -3.6253543 0.2424031 -0.22670242 2.8678913 0.0223971 5.5527554 -5.504581 1.9139422 -4.932121 -1.5380528 1.9482888 1.0775781 2.1929984	Cidofovir(2-) is the dianion obtained by removal of two protons from the phosphonic acid group of cidofovir. It is a pyrimidone and an organophosphonate oxoanion. It is a conjugate base of a member of cidofovir anhydrous and a cidofovir(1-).
53262385	-11.271251 28.406185 15.350177 -2.2509575 2.9210262 -78.89862 9.511654 -2.580347 48.391655 16.854198 -2.396588 -19.01276 -39.63971 28.07718 21.72019 -10.90741 22.058674 -34.89515 -96.28637 45.32198 -23.629536 -60.377254 -44.183136 -18.8965 -36.92255 9.501701 9.178171 24.783178 6.960009 -24.041388 9.831468 -7.102271 11.412578 35.010612 69.00458 -0.91688603 -20.36792 41.272526 8.433451 -0.12995765 -44.23189 16.3671 -8.598955 3.7910717 -11.555918 -1.0522859 -4.452027 27.53661 -3.2348185 84.41147 28.54019 -12.909012 40.523083 4.8365035 62.49184 1.5588765 -16.391766 39.36609 -15.728549 -7.64155 17.078547 -28.9981 3.1296163 22.561802 -24.55896 -0.54629123 17.632776 16.896627 -2.4495492 -31.092545 2.0935466 17.951862 -42.058086 18.71993 0.4931099 -26.739569 -69.31172 45.471508 -3.419417 10.845535 -39.177124 -27.944159 -21.037607 12.016407 22.566628 -9.394179 35.59489 9.810104 31.429892 -14.380039 -5.9553547 -0.9108971 -1.883033 13.380073 -7.986432 -20.105373 33.892635 11.872067 2.3495426 -15.39966 39.177277 -4.537252 -54.29292 -1.6953511 37.392654 17.725014 -4.705563 3.7803786 6.011358 20.206614 -29.748678 25.772074 15.815948 -7.843474 58.48143 -38.16737 -16.794767 20.961452 41.582325 31.357208 37.554104 14.176722 -45.034153 -14.780739 26.498665 -79.916016 65.89931 31.192772 -50.606056 32.07861 -0.58142316 15.634566 -49.929504 66.89654 84.99814 18.86297 20.559862 -14.252041 60.42077 55.444424 -33.51842 -1.0488043 14.011705 16.667273 87.22564 -29.293833 -30.88553 64.84855 -51.134163 8.70259 35.215256 17.316057 -37.5878 16.108976 -0.8938396 23.014656 73.14219 39.727257 78.408516 -18.046843 -73.446266 4.742567 -34.425877 -1.2543534 23.643658 -10.039087 111.660675 31.396595 -44.191532 -0.94732684 32.759228 45.494846 31.752163 -8.824066 -13.1123905 2.1627774 50.387077 49.836704 -12.4626045 -8.177293 -43.75333 9.599302 -39.34366 0.63098025 3.97361 -15.618077 11.2631 -32.047836 13.93601 -4.137266 25.691055 21.43308 10.242824 27.370188 4.667367 28.118828 6.571205 3.3112376 8.781516 9.788592 3.8490324 -6.0244102 22.171959 54.851612 21.490232 -3.7300189 -10.484983 3.0709724 -2.6311626 32.148125 7.9921465 -11.745231 -31.134417 -16.833672 -21.469398 33.886703 -7.621486 1.1281587 18.246769 -24.197084 -9.431061 -4.176048 -1.6820419 37.33097 -16.406256 -38.703922 -39.331936 12.465115 19.152626 19.608631 0.2685228 10.4159355 11.653417 5.465747 -9.780101 5.8587193 43.7826 -3.7177036 -56.05397 -25.299267 -13.053449 -5.2681775 -2.1806986 -9.982517 33.887806 10.232495 7.1381893 -29.199392 -10.059294 -9.89903 13.6999655 13.159756 -25.829878 23.795656 26.069284 34.38031 0.16758816 -58.803417 -25.589537 16.33119 -29.74907 -24.515314 9.69642 -5.6839685 8.551792 -16.37469 27.865648 22.310871 40.27088 -8.241993 4.3528414 1.0434183 5.1470523 3.3562782 60.869247 55.03581 -6.9088655 -27.123682 29.400244 26.274971 1.5831678 -12.549338 9.1848545 2.5063756 38.883408 -35.596256 -24.082645 -17.083067 48.91329 13.406138 18.766165 -24.065918 69.145294 -6.8400307 17.635048 -58.988056 -10.745387 -16.048359 32.464886 14.841199	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched ten-membered glucosamine oligosaccharide consisting of two fucose, three glucosamine, one glucose (at the reducing end) and four galactose units, linked as shown.
9547068	4.4143205 9.547045 1.9970522 -6.404343 4.442367 -8.3135395 -3.1405537 8.560789 -3.3992484 4.5345354 6.873967 -8.905702 0.109048724 -3.1631818 -2.6476693 -3.9039829 -0.48459733 6.0132313 -13.765406 1.5233535 -7.7787404 -5.6912746 -2.3202155 -14.074405 -5.1540217 7.452601 -0.35941428 9.965683 -7.4573445 -7.069609 1.1578834 -4.7510195 -1.7540636 7.548917 9.253325 6.1026697 -5.082221 16.861422 -3.147393 5.854489 -4.120764 -7.089519 -2.6182513 -4.787022 -12.958032 -0.09995777 -1.9096457 4.540368 -0.42044207 7.653373 9.293098 3.5238369 6.536461 6.426409 6.874771 -8.727533 2.7652469 -1.8231273 -1.7698771 -6.2755146 -2.2496164 -12.252533 5.2297688 15.4406185 5.316175 0.6500247 0.8943492 -2.797669 5.5214458 0.6662837 0.015907608 0.5109006 -8.298279 7.8209095 -2.9334924 1.4954015 -4.409002 8.468284 2.2422214 3.9322429 -8.389813 -2.9274135 0.16172934 7.0735455 1.704385 -1.1568999 6.8174777 6.2598424 16.401989 -7.1499977 1.18496 6.537765 5.7837043 -1.2465535 -1.3806899 -0.62118983 4.7910604 -2.7043211 8.304032 8.739838 8.353642 7.0028324 -6.399338 -1.8061564 -9.887149 3.478979 3.0283122 0.47297636 4.0193987 12.384815 -6.521368 3.803951 -10.344097 -0.89492095 4.4033613 -0.74266505 -2.9184487 3.2128577 7.242697 9.558518 13.395666 4.5323257 -13.007655 -0.61222357 4.659024 -17.264505 11.388413 13.238873 1.4237809 9.754886 13.774944 -6.7401733 -6.085279 8.056558 11.386306 -2.3398201 5.5789146 4.5092053 17.643179 1.8342822 -7.437985 0.37689048 -1.1534698 6.521124 15.588959 -18.411695 -5.5574465 16.812904 -12.295504 3.382604 6.955481 1.7931665 -9.1651325 2.7240162 -7.179288 6.686619 10.897505 15.382961 18.570436 -2.400797 -12.957999 1.4352413 -10.492575 -8.262094 9.72217 -0.756281 11.763993 9.918631 -7.588511 8.073097 7.2162533 11.553686 0.6070326 -1.0680811 -3.5072494 -2.4571898 18.936352 7.216675 -12.402334 -14.91867 0.77925205 1.2412188 -6.5103016 0.46665388 9.881937 6.010567 0.020919286 0.44436318 6.139964 8.711266 4.3794327 15.882204 -2.2356267 -1.1360681 -1.6410748 2.3732162 1.6736321 7.624875 3.2504032 1.2821215 -10.764271 -2.9427955 5.8320804 6.5922923 3.7262135 -6.784431 -0.09881141 0.8016871 0.21380962 3.775438 -4.0737567 -1.846266 4.6248364 -9.591721 -1.3668119 1.1472205 -8.017257 -0.728335 12.454616 -3.3767061 -4.6716833 5.036609 -5.6561446 6.7824206 -21.630098 -0.43858117 -7.2403326 1.3792447 -6.5249825 7.24744 0.6238257 4.8051744 -7.1809206 -5.7688055 0.746201 1.2026379 15.547125 -0.035215676 -5.8871818 0.0038756132 0.53903556 -2.0700393 4.695576 -3.8811975 7.4898357 2.2586622 1.8309823 -3.261436 -2.4413216 8.098576 7.248016 -0.3668411 -0.18568255 1.3992949 1.1641278 -2.4882975 5.7674646 -12.892858 -6.9674616 -3.6197028 2.7073355 -6.9812274 -0.036991052 -6.361007 9.80168 -1.9352427 1.5790375 -6.85934 8.254418 -5.199316 -5.4323797 -1.6917857 3.4464822 -1.0646993 5.6938777 15.0959425 -5.5489554 -10.2756195 7.582747 -2.339978 -2.8728058 -4.371422 -5.250968 -3.4497108 11.651953 0.7855257 3.0981925 -1.780379 7.41847 3.9352477 10.213877 0.7490603 9.04579 -2.214121 5.6031237 -9.805143 2.930635 0.5692123 5.2558846 8.000291	1-stearoyl-sn-glycero-3-phosphoethanolamine is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as stearoyl. It has a role as a human metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 18:0. It derives from an octadecanoic acid. It is a tautomer of a 1-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion.
135398720	2.2822995 14.576905 -1.338703 1.4618871 4.39576 -16.64942 2.28368 8.825886 9.415372 4.4725475 5.4923167 -8.228417 -3.8351295 9.540061 2.5879283 -3.3771389 4.308362 -1.648804 -22.81012 11.008924 -9.2030325 -12.098048 -12.6328125 -4.0203695 -10.347031 1.7886403 -0.9284569 7.593562 -1.7088919 -5.745471 -0.39897057 1.8141848 5.4303865 10.052754 14.602752 4.3018856 0.29877317 7.5740504 0.8838433 -5.047332 -6.126766 5.7311773 -5.6685357 -5.6468115 -9.843337 1.3046945 4.3875995 1.174431 0.9007988 6.093697 10.096798 -3.603766 6.186998 5.748409 10.383713 -4.2977123 -1.7905385 -0.8220941 -9.004892 -7.4570317 2.8582332 -2.6860058 6.740822 8.005522 -5.329657 1.5789908 1.8879398 4.462915 2.122958 0.56922334 2.9209027 5.160246 -15.34797 3.4919965 0.94602543 0.092252076 -13.107444 10.047973 3.54127 5.0302463 -3.7859452 -8.51396 -2.077457 2.4037778 -2.7530167 -0.46159297 9.850671 3.3440146 8.156554 -5.632979 -4.313735 -2.641881 3.1050382 1.2115262 -4.993526 0.68674815 11.060818 -3.5143704 4.434417 -0.94935644 8.478814 2.908829 -12.508323 -1.6701627 3.4795961 -1.5674776 4.2473173 -0.05882752 4.8250504 8.190034 -10.851678 -1.9111638 -2.128157 -1.4794928 14.661271 -4.142862 -0.4097811 -0.6595973 8.481612 7.345752 9.857687 -0.1292748 -20.706469 -0.40051517 6.86781 -11.351584 18.1494 7.7360415 -5.4108477 11.630064 5.7825356 4.1921678 -13.11919 11.963553 21.21872 0.097350374 9.997217 0.23801017 14.541783 12.339961 0.251148 -3.8440704 -0.18637373 8.581518 16.90531 -6.9478126 -4.7939177 17.751322 -14.996963 2.6061757 12.169381 3.727448 -19.394419 -0.0077922717 -2.7748926 5.244345 16.882374 10.529974 11.534591 -8.208576 -7.1763964 0.17867514 -16.866425 -2.3585815 5.8158755 -8.626936 21.984077 5.6748466 -7.177216 -3.503216 5.53962 6.0163994 10.665024 -6.1277895 -0.9586922 -2.4857836 14.064486 5.1609793 5.705834 3.058205 -5.799874 -1.3470306 -3.7278557 -3.0428073 8.060283 -1.555945 4.15347 -4.80697 3.1379867 -4.811645 9.982795 7.0694017 3.085234 -1.1360042 -5.034203 6.7666454 2.7814255 -3.8732817 -5.1558404 -2.3429325 -4.661624 -7.4153743 9.604217 10.12306 6.3116503 4.7287717 -1.135727 -1.9842163 7.388305 8.785875 2.2054749 4.773985 -2.1655262 4.578642 -0.3637446 5.9170203 0.120371014 7.1351914 6.1209846 -2.5073497 -4.8092313 -11.297807 -3.8402047 5.9279323 -6.5637107 -9.346186 -3.7603285 -4.1941137 2.268235 -2.5231955 -1.8679056 7.1533856 -1.0696857 1.0804139 -4.141671 -0.24777928 10.6044035 -4.2298684 -2.5240207 -4.124223 2.0698857 -4.061767 -2.0587142 -2.5281644 7.441009 -1.9365772 0.3532884 -5.273808 2.930097 -0.29525015 5.4245067 2.5283616 1.6409822 4.7053866 1.635935 8.080375 -0.4128182 -15.065462 -2.878705 0.22725838 -4.2485123 -4.8349657 -2.9694562 1.8729279 2.6577237 -2.751789 4.973266 2.368087 3.3831203 -0.9040435 0.7034609 6.239467 5.812729 -6.6594543 14.279965 6.992705 1.384004 -10.234302 2.155717 2.9483795 3.987533 -7.830491 -4.5498652 0.7448845 5.652709 -11.000346 0.09317967 -3.2208252 5.160318 -4.389875 3.3035095 -8.106929 9.551313 -4.674958 1.5903081 -8.937149 -4.645205 3.482702 3.2847521 4.563628	2,5-diamino-6-ribosylamino-4(3H)pyrimidinone 5'-triphosphate is a ribose 5-triphosphate compound having a 2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-ylamino substituent at the 1-position. It has a role as a human metabolite and a mouse metabolite. It is a N-glycosyl compound, a ribose triphosphate, a pyrimidone and an aminopyrimidine.
86289323	4.176467 6.9906454 3.219336 -11.797815 2.9173598 -7.325694 -5.4057093 8.305533 -7.8296494 4.7677755 10.0312195 -11.798607 2.1176143 -5.894307 -3.5594485 -6.4925737 -2.79607 9.10813 -14.631996 -2.2302682 -8.031323 -4.7552476 1.4323043 -20.305422 -3.989 10.14399 0.004342407 14.228412 -9.55623 -8.543681 2.3581698 -7.9441533 -2.9981775 8.790605 10.398381 8.411618 -8.408302 22.986876 -2.6522355 10.111821 -4.686163 -12.478916 -1.5766995 -6.1599765 -15.548514 -1.6294554 -4.131956 5.5892653 -0.5574953 11.3942585 12.322428 5.479964 8.464327 8.40419 8.053246 -11.893751 2.9944603 -3.1821191 -0.11877286 -4.914051 -3.835597 -16.823025 2.071573 20.52853 9.226667 1.8398962 0.028742827 -4.09096 7.2355328 -1.4070344 -0.8808358 -2.2384682 -8.040223 10.371474 -4.1849937 0.9659153 -3.3010828 10.206148 2.4103818 3.148539 -11.635435 -2.9503007 0.10261868 10.663969 3.935448 -0.8911044 6.313873 6.2570205 21.353817 -9.930229 3.8143666 9.950439 8.369709 -1.4555222 0.3970217 -1.9924732 4.7199936 -1.5127898 10.478909 11.721182 9.497819 6.9180713 -7.4955907 -1.5404236 -15.554947 7.8831563 3.6992557 0.12305018 4.3022366 16.271267 -7.1981206 8.261581 -13.941434 -2.0777142 3.1403692 -0.4630344 -3.062697 6.28426 9.661284 14.440616 17.799866 5.4501996 -10.799104 -2.1826885 6.3889613 -25.074379 13.241032 17.867506 3.9417949 11.394882 18.828579 -11.349047 -7.6580887 9.366621 12.001534 -2.3527882 6.447004 6.3153257 22.105057 0.7859926 -11.951163 1.2489824 -1.1470201 6.7525787 18.396606 -25.644337 -7.8131094 18.360058 -13.213527 2.53399 5.3491974 1.5631375 -9.988556 4.51416 -8.558612 6.39663 10.216798 17.814959 24.72378 -1.9985658 -17.194761 2.5900154 -9.942066 -12.922906 12.231029 1.4236809 10.846386 15.505215 -9.9449215 13.028225 9.367067 15.180713 -2.8126953 1.9976952 -4.7169504 -2.23901 22.982012 9.216356 -20.50588 -21.755919 2.121349 2.4833138 -8.48171 2.5395286 10.449194 7.7753615 -3.6683908 2.8435807 8.223997 13.690811 3.5783434 21.219215 -3.799293 -0.45815015 -0.44769305 0.265351 2.1432664 11.693884 7.9153857 3.4984674 -13.040486 -1.7291346 4.864187 7.1749754 3.0826888 -11.542826 1.7579877 1.2697983 -0.8007927 2.6625073 -8.637085 -3.4783812 8.3371935 -15.391487 -0.44936773 0.26955068 -11.275556 -2.6686287 15.329456 -3.9370756 -5.164553 10.461815 -9.698199 8.201284 -29.669168 4.0667257 -7.835757 1.3972673 -10.679093 11.487184 1.5240927 4.6276436 -9.572945 -9.412857 2.0784965 2.5176194 19.47287 0.8597095 -8.064006 1.8964036 -0.10109683 -3.2211473 6.065728 -4.460529 5.3119264 4.5994844 5.472738 -3.5288963 -6.172674 11.748206 8.818967 -1.9062272 -1.7135684 1.2373717 2.168609 -4.4821215 8.608412 -12.988512 -9.648666 -6.1080446 3.3224812 -9.048 0.04574591 -8.204394 10.533811 -0.65409946 -0.9987917 -9.831643 11.677972 -5.9706364 -8.430317 -7.1182323 3.5464873 4.8766747 2.7974553 18.44019 -7.648977 -9.213425 12.217427 -5.464337 -8.299046 -2.763286 -5.7029448 -4.210769 14.511869 6.978713 3.940219 -3.4962564 9.879107 8.532381 14.050813 4.786403 11.605274 -1.1861881 7.748921 -14.064065 8.024972 -1.1431403 6.337079 9.477195	1-palmityl-2-acetyl-3-myristoyl-sn-glycerol is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and myristoyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a tetradecanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.
67702969	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Alpha-D-Manp-(1->2)-beta-D-Manp is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It is a glycoside and a glycosylmannose.
21993177	2.4251175 2.8925493 1.5578407 -6.194539 0.86067873 -5.147519 -1.5643059 5.482052 -4.7084084 3.026639 4.4963756 -8.0901165 0.9626998 -3.3692534 -2.606409 -3.8722444 -2.9951243 3.938002 -7.225194 -0.6551727 -6.4109583 -4.8060765 -0.5582243 -11.7444935 -2.2016451 7.0048146 1.2782025 6.1561475 -4.878737 -4.667317 0.36321497 -5.3714337 -0.62843335 4.719078 5.3777566 4.8902183 -4.5527916 11.316613 -2.3829849 8.230305 -2.6893747 -8.24449 -0.09653546 -1.3072902 -7.9711123 0.3383386 -2.4850793 2.6406186 -1.2172915 5.6486 6.748201 3.2725112 4.707159 5.3717837 4.465562 -5.611366 2.3809605 -1.4280568 0.4435999 -1.881845 -1.913939 -8.961873 1.2893319 9.8641 5.2679396 1.1629796 -0.16498297 -1.4394153 2.10602 -1.919736 0.27256173 -1.3143412 -4.1721516 4.4042377 -2.769965 0.09759284 -0.569163 3.7405818 0.5672087 1.070605 -6.3160625 -2.6135337 0.3457058 5.0850163 2.1530297 -1.4196165 2.9430943 3.6224866 9.239123 -3.5669963 2.2427695 5.3401203 3.5534282 -1.0821577 0.3035813 0.036191195 1.0131836 -0.5661855 3.1307375 6.4861236 5.019685 4.0402713 -4.630232 -1.6088617 -7.180158 4.0379515 0.77923435 2.0246387 2.7191787 7.384983 -4.117813 4.1385007 -6.206147 -0.7448689 2.0804386 -1.40323 -0.18803692 2.902896 5.9247155 7.991035 10.04517 3.142399 -6.805136 -1.1413735 2.4060576 -11.06835 5.8070936 9.639794 1.2565495 3.7929049 10.413419 -5.4405246 -4.032191 3.5139623 5.8596473 -1.5440509 4.06695 1.9201868 11.7643 -1.794946 -5.7713757 1.1076949 0.3728151 5.304478 9.683066 -12.362411 -3.7192776 8.309042 -5.35934 1.5329853 2.1256146 0.056139946 -6.1027236 1.9523866 -3.7620087 2.8351552 6.0554757 8.077348 11.017384 0.47194356 -8.194643 2.4377284 -4.4543004 -6.994954 6.1846337 0.04064074 5.3092895 7.2740455 -4.1848555 6.163082 2.8075933 8.474267 -1.419232 0.61879236 -1.9519744 -1.1907073 11.448533 5.2011895 -10.3222275 -12.796404 2.3228989 1.1595992 -4.8351927 1.7353616 6.0293803 3.1666381 -2.503877 0.73983216 5.1906786 8.358377 2.8078043 11.434185 -2.8280015 -0.7450745 -1.6448761 1.5820653 0.47740898 6.0132537 3.8556976 0.44818604 -6.362274 -0.6045112 3.105131 3.2466538 1.3017195 -6.876655 1.1055992 0.71528256 0.88029796 1.3726032 -3.138238 -1.468756 4.0754137 -6.8621798 0.767429 -0.7718638 -7.465058 -2.0343745 6.68723 -3.193018 -2.900105 4.7367077 -4.444043 3.9873323 -15.71802 1.212064 -3.948574 0.13651116 -6.286291 6.7193885 -0.3886473 2.378912 -4.924297 -3.579186 1.4371127 -0.41987765 9.202779 -0.0029070675 -3.1491954 1.3791612 -0.2797439 -2.7062292 2.6174343 -2.0077026 3.862753 2.4968998 2.13564 -1.6781609 -3.9756603 5.8000717 5.387507 -0.2605411 -1.4920683 3.3469765 0.1097461 -2.4390213 5.1818366 -6.8955746 -5.014706 -3.228011 1.5748006 -4.8158617 -0.34062025 -3.7447646 4.1202526 0.67257714 0.7995328 -5.5290775 7.4038005 -2.9678578 -3.821406 -3.2742229 1.3382506 3.1552663 1.6077967 8.173808 -2.5914009 -3.6220872 5.1309423 -3.9414668 -4.8244624 -1.5802866 -3.4721193 -2.0254238 8.132099 2.9604409 1.2750576 -0.4272974 5.3585453 4.6439986 8.360356 2.4767587 5.432485 -1.2592044 1.9672428 -7.1542754 4.1463833 -0.70608765 4.8250113 4.2053204	2-hydroxyoctadecanoate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctadecanoic acid (stearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 18:0. It derives from an octadecanoate. It is a conjugate base of a 2-hydroxyoctadecanoic acid.
439278	-0.42504528 4.7293158 0.6738995 -1.8273686 -0.85063535 -5.7484765 1.8244641 2.5564685 0.85431784 1.0722966 2.721821 -3.201136 -1.091724 1.4240079 -0.6728019 -0.3974602 0.36478063 -0.54000413 -6.8065677 4.376145 -3.6461048 -3.976035 -3.5527563 -2.4593604 -3.0009723 0.6057139 0.33804446 2.2496486 -0.9850754 -1.7846625 -0.35410422 -0.79118496 0.88040715 2.4178 3.4235864 2.8367624 -0.26490027 3.5208852 -0.16395739 0.9774452 -2.6683168 1.2455959 -1.8808862 -2.0811143 -3.9413056 0.6639681 1.1704144 0.86141294 -1.4997858 2.4436908 3.526167 0.17982137 1.0300901 1.6863704 3.614627 -0.47927082 0.27285102 1.0416744 -1.9142736 -2.581285 0.30488855 -2.8149068 3.3854456 4.701742 -2.0892859 1.8920131 1.568968 0.42108744 1.7892859 0.60041547 0.4434524 3.0660348 -3.830896 1.188941 -0.74261636 -0.49311543 -3.440489 2.276825 -0.28484985 1.8142501 -2.0087197 -2.496552 -1.0979556 0.5582005 0.4149263 -1.80315 2.0014117 2.6849165 4.0086765 -0.028308347 -1.0227429 -1.2612597 0.52713233 0.8863187 -0.8403044 1.3605423 2.9477293 -0.9131727 0.21419379 -0.16278702 3.4656506 1.484163 -3.6635811 -2.4705307 -1.4487586 -1.6165991 -1.0426611 1.2083337 1.1559983 2.3260474 -2.397955 -2.247752 -1.1479924 -0.1334567 2.2122002 -0.91359925 -0.7002171 0.52392733 1.3439595 1.7303336 2.3664696 1.2419744 -6.3911076 -0.45562094 0.32888156 -2.6330693 4.5349092 4.4633713 -1.8541915 1.6637938 1.9318712 1.7850095 -3.8171103 3.4033003 5.7349176 0.34535292 2.2544534 0.12205239 7.368574 1.4013089 -1.2919837 0.5697265 0.05521588 2.6463137 6.4861393 -5.578375 -1.8309954 5.033879 -2.6310658 2.0599537 3.0223577 0.45078874 -5.1668115 0.23317514 0.23650436 3.001002 5.714915 3.8513315 4.796218 -1.4827445 -3.4266725 0.21482772 -3.3839924 -1.5283003 0.5609094 -2.8956535 7.4589076 0.94679064 -2.9834452 0.437937 1.9836758 3.2301805 3.0125616 -1.1279176 -1.2429906 -0.8612597 7.0796604 3.3331563 -0.7988498 -2.0047634 -0.5068599 -1.6371515 -3.5639563 0.7005877 2.9381692 1.1467011 0.9941055 -0.7398831 1.6218324 -0.08674053 3.2731092 3.8632777 2.3987865 -1.5004339 -0.95238686 1.9216543 2.8766403 0.44700143 -1.4258374 -1.1998963 -3.483911 -0.44759664 3.4564846 3.4560728 1.6592611 0.2748561 0.15617265 0.55804646 2.186116 3.683159 0.99382055 -0.023609191 -1.3666158 -0.6063308 0.61720955 0.5804473 -2.5649636 1.4623137 5.2829814 -0.37978274 -2.1401665 0.112556055 -1.4221851 4.0433474 -3.1114328 -2.0485215 -2.256666 2.565451 -1.705078 0.56705576 0.74064314 2.531571 -2.163822 0.3848806 -0.73513216 -1.2864981 2.6256495 -0.8405486 -3.0462608 -1.2116153 0.22209302 0.3321272 -0.19117434 -0.7662432 3.5545387 -1.2935338 -2.2271802 -1.2794136 -0.33755195 -0.37327254 2.5339282 1.1231227 -0.7567959 1.0838262 0.20160624 -0.06758277 0.6229028 -3.7143817 -0.110967726 1.6747444 -1.0559794 -2.4956765 0.87317044 -0.05408487 1.6865968 -0.8128408 2.7634912 -0.96339864 0.97465414 -3.067043 -0.0066836327 1.6654853 1.4463385 -1.5017638 4.833147 3.9024124 -1.2546452 -4.0972695 -0.5061405 0.30885124 0.33859238 -1.5894704 -1.4269031 -0.16778806 2.831606 -2.8100176 0.8055387 -0.39985335 1.8384331 -0.46407157 2.955171 -3.4245946 3.0811074 -2.9962926 -0.3708924 -3.3095443 -2.3205514 0.41023618 3.7919405 2.5421498	2-phospho-D-glyceric acid is a 2-phosphoglyceric acid in which the glyceric acid moiety has D (R) configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite. It derives from a D-glyceric acid. It is a conjugate acid of a 2-phosphonato-D-glycerate(3-).
19746553	3.2279856 3.120298 1.8737276 -3.9846587 1.6586984 -4.4531245 -1.7582412 5.1359477 -2.436761 2.9987805 3.0861492 -7.531036 -0.726957 -2.204052 -1.9300634 -5.264542 -1.2977009 2.884957 -8.442431 -0.3073931 -4.8850555 -5.00714 -2.6060824 -9.890208 -2.6211274 7.481298 0.89491016 7.0742087 -3.7859423 -5.985545 0.057849318 -4.5893316 -0.021307062 5.4956837 6.10065 2.6024697 -4.9385295 11.323621 -1.3367039 5.866402 -3.6178591 -5.1219587 1.2826741 -0.8487263 -7.925946 0.50864935 -2.0891445 2.486213 -0.27894828 5.984596 5.3787184 2.047444 5.3662667 5.372202 4.708497 -4.244915 1.6823392 -1.694555 -0.40749288 -1.7444564 0.33911312 -8.212621 0.33899552 8.744929 4.2670407 -0.9596125 0.29186308 -0.16324341 3.32982 -3.3488364 0.16833939 -0.49974602 -4.714521 3.4435449 -1.1973542 -1.105492 -2.049073 4.7664094 -0.12159173 0.7644063 -4.876229 -3.4130814 -0.6848964 4.882301 2.0146585 -0.07754668 3.4386022 2.917216 7.440957 -4.9116917 1.4833913 6.5020123 3.8206167 -1.1045227 -0.29125023 -0.9807325 2.3765392 0.0097535625 3.6165152 4.3202205 4.177688 2.2345357 -5.6477737 -0.3215966 -5.957426 4.8166595 1.8941107 -0.11964087 3.1851194 7.5250134 -3.4619484 5.107624 -5.674726 -1.7094761 2.8787248 -1.3918889 0.3265829 1.6742566 5.4921165 7.973115 9.640493 2.4835873 -6.565181 -1.3828695 2.7545223 -12.473417 6.925358 7.904077 0.5641889 5.1900387 8.862149 -5.537211 -4.583884 4.909861 7.3776197 -0.6886953 5.074156 2.7300854 11.351265 1.3688171 -5.3011518 0.46337694 0.12906322 5.4830427 9.819748 -10.544933 -4.26445 9.486484 -6.0827985 1.952263 2.5785792 0.7548867 -6.6445117 1.1255125 -4.052502 3.2944493 6.5738463 8.581476 12.114923 -1.1310773 -10.4024515 1.667876 -5.220179 -6.4012046 6.0840826 -0.9344871 6.815609 7.7143707 -4.595732 5.7118144 3.0736732 6.660235 0.1347962 0.6244298 -2.6961012 -0.4475047 9.923798 5.5342665 -7.0551667 -9.670021 0.91560876 2.0458055 -4.3510094 0.8783643 5.52323 2.5718577 -1.5472761 -0.2459524 4.3334217 6.9002175 2.5462847 10.053796 -2.742458 1.1597714 -1.8461733 2.3494878 0.043030083 5.4413877 4.030151 1.099651 -6.2781734 -1.5151345 2.8381295 5.2333307 1.106433 -6.3194947 0.28191075 0.40893155 -0.49114528 1.5772736 -3.1266463 -1.4857682 2.8460386 -7.9017653 0.69216675 -0.62585557 -5.9074864 -2.9862137 5.759419 -3.1206517 -2.0845528 3.1688814 -4.3982706 5.1376815 -13.677974 -0.06394984 -4.54481 -0.2872061 -4.5973673 5.3228045 -0.53947544 1.1386372 -3.7283049 -3.6122856 0.46567488 0.98343533 10.695629 -0.35021213 -3.7352653 -0.3534281 -0.2015903 -2.746115 1.0563682 -1.3598384 3.3478796 1.9914236 3.3029068 -1.6551659 -3.0182335 4.3675494 5.6460733 0.30343795 -2.7528174 2.592314 1.6085005 0.27900055 5.312087 -7.3544583 -6.8052306 -5.2275176 0.94445634 -5.652265 0.07677795 -2.5634637 3.60818 -0.014944255 0.55061775 -5.1897426 7.0551505 -2.2894568 -4.5511136 -1.822254 3.6129072 2.2725363 2.3733969 8.297617 -1.4666462 -4.173206 4.391737 -2.8010232 -3.7470021 -1.7385832 -1.9428258 -2.7639923 7.1723166 0.8329523 0.26564568 -1.889729 7.074026 3.7678876 8.098186 1.9683561 6.722349 0.11650915 3.2180793 -7.1229987 3.9611282 -0.48636508 3.937794 5.6382613	9,10-epoxyoctadecanoate is an epoxystearate resulting from the deprotonation of the carboxy group of 9,10-epoxyoctadecanoic acid (i.e. conjugate base of 9,10-epoxyoctadecanoic acid); the major species at pH 7.3. It derives from a 1-stearoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-) and a 1-palmitoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). It is a conjugate base of a 9,10-epoxyoctadecanoic acid.
91666416	15.20167 38.397095 17.366062 -33.495422 3.3108287 -56.096268 -7.335977 29.33027 -2.8199656 20.99023 29.566422 -40.13297 -10.363737 -7.742505 -4.4196124 -21.41826 3.1500611 11.752555 -70.53731 21.859276 -41.595764 -48.753582 -20.4812 -57.26204 -26.155434 32.034683 10.398111 46.692024 -24.956713 -34.953876 6.3503284 -32.248512 -6.8781705 38.61262 53.4276 23.432457 -23.446898 73.50964 -10.786276 31.114836 -35.231743 -19.162222 0.6409836 -13.812649 -49.253258 -1.993832 -8.827279 21.117094 -12.685629 50.34058 51.523308 7.7173486 38.188988 26.511301 42.07026 -24.989805 6.284492 10.291637 -12.322018 -16.818607 8.059324 -55.669983 10.886799 65.7604 14.628371 3.491397 13.512225 -2.428784 21.237942 -17.338877 -2.0637312 3.892921 -45.622353 29.805634 -10.006748 -3.3574882 -34.465397 39.782833 6.328232 15.957211 -46.575226 -26.078575 -7.3637404 27.252382 18.989847 -13.266908 32.38343 23.452974 63.843685 -22.816496 8.826669 24.190252 16.458855 3.7353404 -7.723546 1.2686826 29.443872 -4.2153864 19.708422 17.941553 41.893147 17.516258 -43.139614 -11.232725 -26.61153 20.033009 0.43033594 -0.21780215 14.353777 53.50848 -36.665573 21.181238 -27.706676 -2.6471772 36.842083 -9.78229 -13.61526 19.03765 44.802128 40.911655 58.884106 15.937136 -56.386295 -10.90291 28.39694 -83.96644 57.495598 64.345474 -9.4548435 39.380405 48.261284 -14.459725 -46.623306 46.921814 64.28442 -6.3160033 27.936113 7.481635 82.98837 18.776957 -32.645687 -0.5156903 -1.193262 30.868736 78.08223 -76.83097 -22.330908 71.00746 -43.230106 9.842786 22.587795 13.400838 -48.7521 9.512117 -13.956277 26.651934 57.893753 63.155277 84.13913 -9.990908 -66.842964 8.289348 -42.708187 -31.773691 32.902996 -11.069542 70.14921 42.74466 -47.456306 28.448755 30.980558 55.445927 10.031468 -1.2238674 -17.645365 -2.8623195 82.59566 47.205456 -43.437363 -56.685516 -7.25502 6.877365 -38.541206 9.771799 29.547348 13.800176 -8.862781 -2.3630652 33.852592 35.917427 25.430773 67.77638 -2.9137585 7.1498823 -6.5529447 13.45952 18.810009 26.990707 17.005007 7.3427105 -36.82408 -8.450443 27.979855 42.13446 21.764162 -25.550596 8.446415 2.048853 9.6278515 27.587181 -9.128263 -11.97942 5.457308 -35.102577 -7.8559203 6.7555447 -33.59328 -10.139014 48.753788 -15.837006 -16.3469 22.461294 -25.983006 38.987537 -83.58581 -10.012725 -32.735107 12.702993 -25.158287 35.62148 3.7385798 19.798021 -18.742542 -23.431507 10.170626 2.0251515 66.23064 -2.687953 -39.355614 -11.230668 1.1249462 -9.926926 11.368867 -17.594347 36.280018 8.446179 7.826866 -16.26279 -21.56948 20.57111 35.176407 3.6862857 -13.4076395 14.26594 10.953144 5.0282993 26.315332 -51.075264 -29.098368 -8.955487 -1.4042053 -31.55359 7.263533 -21.537113 32.984272 -7.8017106 7.8543925 -16.737673 47.281704 -21.467228 -13.858925 -8.222111 11.571322 8.75051 36.565365 59.067547 -17.49829 -36.79448 32.837112 -5.1819553 -17.251415 -11.136486 -14.914615 -5.2361684 47.800694 -0.4407151 -0.67133397 -15.736966 35.238724 14.658466 50.022594 -3.744425 56.43247 -11.867783 16.511986 -63.83057 9.166468 -6.4410977 31.578165 35.418297	(Kdo)2-lipid A 1-diphosphate(7-) (E. coli) is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy, phosphate and diphosphate functions of (Kdo)2-lipid A 1-diphosphate; major species at pH 7.3. It is an anionic phospholipid, a carbohydrate acid derivative anion and a dicarboxylic acid dianion. It is a conjugate base of a (Kdo)2-lipid A 1-diphosphate (E. coli).
11224574	-0.29510963 9.780596 -3.9743724 -3.0035279 0.32422093 -4.495644 -9.621032 4.152706 -5.983719 1.5454545 7.199317 -8.745022 3.0230885 12.3817835 3.3160586 -1.4859576 7.713076 5.3586946 -9.433967 6.7204304 -5.8128953 -0.97743106 -2.9284382 -9.627779 -0.7079769 -0.35318 0.54917616 11.244893 -6.6022577 -6.5925035 -1.2828441 -1.422972 3.7351265 6.3956647 3.0295029 4.8020167 2.359403 5.17207 -1.1606617 0.33095482 -2.5436313 0.25997332 3.5549767 -6.3132815 -1.6342205 -2.2849755 8.347923 -4.8238034 -1.1309453 1.8269697 8.952101 0.10125691 4.3822403 4.1534834 -4.098075 -1.6606812 -3.5805538 -4.876981 -5.5401163 -1.67744 -0.49927074 -0.10594742 -3.499448 3.956474 -1.8319845 2.6594427 -1.4394886 1.9921721 0.19023383 0.44402027 2.2463355 3.670765 -2.8079813 -1.777172 -2.2384863 -2.9904652 -6.178077 12.392142 11.650336 13.805013 -0.24616027 -7.0797467 0.5262972 6.472668 1.2605631 -3.1396163 0.9626266 -3.0800014 13.655386 -6.57391 -3.1697793 -4.1802764 -1.6950443 2.8753889 -1.4709541 5.92939 -1.4774593 -1.5841755 -8.900627 1.9413867 -3.4108963 -8.383403 -10.401957 -3.4175637 4.7444735 1.7689053 1.2544492 -9.361591 -0.37819797 6.6956925 -4.01623 -5.801413 -6.4396944 -1.56137 10.092633 -4.9343214 3.012492 0.5946431 3.437022 10.664159 3.6894941 -2.7453318 -8.497467 -0.93302345 13.062301 -12.002096 11.826539 7.7146864 2.1906636 7.503654 9.187182 -2.5963511 -14.306136 4.883999 13.396565 3.8790739 -1.3522805 -6.3619184 4.5349293 11.423472 -3.8634815 -1.1226438 1.6073366 7.216734 11.668737 -6.597135 -5.715813 6.42181 -6.9331245 3.8319595 8.452353 -3.072676 -16.661327 1.8497665 -2.2598135 -2.9932573 6.110696 0.98671734 4.841569 -10.00394 -3.1262407 1.1415272 -10.850666 -4.875298 6.8427587 -8.617741 12.108198 7.507795 -3.8428345 -4.6596575 -4.45271 -0.5207349 7.3294225 -4.653963 4.0637927 -3.3050568 2.1864445 2.3749716 -6.8527656 1.7655632 10.589166 -2.0599551 -6.9077787 -1.8350463 7.40337 -3.9610026 -8.918265 6.4294558 -3.0139306 1.3592343 12.73734 0.87265724 3.239627 -2.7725966 -8.7025385 -0.42861897 4.8290257 -2.6055055 -0.43786478 -0.64909655 4.371298 -11.73941 3.510946 2.6905737 1.1284473 4.9095335 1.9181721 -4.4413853 5.9202867 5.7562184 0.0756854 9.474289 3.893283 0.42208922 11.517357 -0.8594149 -2.098219 -0.59610534 -2.7774792 -1.2277299 6.684695 -9.651275 -8.901321 -7.1737356 -10.748624 -1.0864245 6.0799685 -6.1758313 1.9966613 -4.07858 -1.3067 7.9281907 4.2595687 -5.0253887 -1.7346926 0.72118694 -0.4981753 1.371244 2.4086602 -2.8585427 2.2004619 -10.599406 -7.910635 -1.5237856 -2.9127593 -3.8361328 6.4467516 2.1914127 -5.657561 5.200299 8.395628 8.112546 7.5610795 -0.838828 -7.880107 0.7792035 7.645514 -8.381509 0.43164194 -11.867763 -1.8228341 -5.0235205 -9.677814 4.5477905 -10.709741 -0.54286194 -1.008277 0.35286233 4.5462103 5.121355 1.7753863 -2.031328 0.5215586 13.111013 12.337837 -6.8178177 2.0391424 4.8702235 -1.5609608 -5.4018464 -14.391097 -9.501578 -9.417314 7.659289 6.9391623 -6.315026 2.8927307 -1.7551136 8.045629 -0.8941016 2.2304099 1.0225269 11.233862 -2.8418288 4.230055 -5.119681 3.553818 -0.6158675 0.29199284 6.477193	DEL-22379 is an oxindole that is 5-amino-oxindole in which the 5-amino group has undergone formal condensation with the carboxy group of 3-(piperidin-1-yl)propanoic acid to give the corresponding carboxamide and in which the hydrogens at position 3 have been replaced by a (5-methoxy-1H-indol-3-yl)methylene group (Z configuration). It is an inhibitor of extracellular signal-regulated kinase (ERK) dimerisation. It has a role as an ERK dimerisation inhibitor and an antineoplastic agent. It is a member of piperidines, a member of oxindoles, an enamide and a secondary carboxamide.
45479402	4.106978 6.3684916 0.21992435 -6.0160093 -2.034956 -5.8492293 -1.3477666 6.726303 -0.16918245 7.2870903 9.1691265 -4.1382265 2.9476292 3.6980228 3.0305672 -7.105145 2.535175 0.63219845 -11.14825 -2.3077197 -3.216037 -6.9571633 -6.3055096 -6.6135745 -6.5234637 -0.676839 1.1956921 12.371701 -5.0809035 -5.690059 -2.8104832 -0.8007133 1.4270909 2.1766706 9.888642 4.460658 1.39767 5.6152973 -0.7145962 -0.755692 0.7997637 -0.8834542 -1.0795531 -8.08805 -7.3251953 3.9987254 3.0473497 -0.3120252 -1.9998128 0.80651116 10.833534 -4.713811 8.144178 7.4882064 7.693185 -3.7795317 -2.6676803 -3.8107471 -5.202394 -6.454042 5.381184 -5.050871 1.8347161 8.830259 -2.068588 3.593468 3.6704266 -3.5240905 7.880245 -1.1631612 3.9269497 4.901351 -11.539498 2.3886483 -2.1439452 0.9697844 -8.992363 2.3767908 3.3531477 -3.7509193 -4.6084433 -2.7618895 -3.5178463 0.5992211 0.21532464 -0.11483323 4.911627 0.44455153 6.449929 -1.1466726 -1.8682183 2.2705493 7.1438184 -0.032910913 -3.708308 1.2633561 9.262327 -1.075711 5.7106013 -1.1077888 6.024088 1.4720132 -6.620992 -3.6766064 -6.217631 1.2153836 -0.500525 -3.4444156 6.5650043 6.5718904 -6.327227 -0.304694 -8.050706 -0.76898605 2.6305792 -0.6369345 -3.712648 -0.26233485 5.9281325 7.7597294 10.155799 0.49278045 -0.42712864 3.6283808 2.5870662 -14.123527 9.906059 9.6378355 -0.10591642 9.075376 4.9949613 -0.4977466 -9.58343 6.1758137 9.255722 -0.59281325 4.2187696 2.578613 15.813234 7.6643133 -3.7322001 -0.8403547 -3.0411975 6.782308 7.9512334 -18.43201 0.027973294 7.7161508 -11.191138 2.2349706 -1.4674308 1.5949814 -14.255765 2.074266 4.2382874 0.40092126 6.4363484 12.284279 12.673536 -4.688511 -10.450762 4.4143524 -5.697742 -7.0188494 3.0660567 -3.4457488 3.6086936 7.038129 -9.747906 1.734316 6.1327705 11.135704 0.6048354 0.6943144 -5.587173 -4.4658756 12.3627615 7.940302 1.292177 -4.719354 -1.562711 1.5473325 -7.0269537 -2.1712089 4.7294517 1.2849083 -2.0004044 -0.116567306 1.0105373 0.7470536 1.1023321 12.868597 4.2407193 -2.3296006 -1.9629138 0.89413625 7.028498 -0.8434826 -2.1140735 3.1275437 -5.165742 -1.4277236 5.7715917 7.655097 1.4952945 0.7411525 1.595717 -1.8645504 4.975852 4.415504 -5.142802 1.022917 -1.1688466 -5.8838153 0.62810457 -1.7471892 2.9488325 0.74796784 10.097388 0.2951421 -2.06624 5.08025 -5.817257 4.2055416 -8.797713 0.9218865 -2.536373 1.1186213 -1.1222295 1.154239 -0.13918927 4.822384 -2.8762672 -4.690064 2.825302 -0.44145018 5.4750133 -6.5883303 -3.6855736 -6.5080557 1.2679138 3.4936717 0.79109615 -5.6964836 2.532199 2.633807 -0.30719513 1.1647894 -0.75344664 4.950688 2.3137703 -0.38074887 1.9368939 0.27018973 1.5440638 -0.7191571 2.5727904 -6.73402 -2.1334193 -1.9756633 -0.61392134 -6.7955313 -1.8873467 -1.7872632 2.7640316 3.3907468 1.6657286 2.6269631 3.8859925 -3.0350437 -3.1311388 0.4396843 6.484374 -0.3482125 4.1030674 6.6747074 0.42432195 -4.0435305 3.3493137 2.2058663 -4.2002406 3.500408 -8.758294 -2.0891473 5.75469 -3.6458735 0.34292722 -3.0629194 6.65762 4.3048186 8.664322 3.173615 4.370967 -0.096327655 1.0872574 -4.9866185 -2.4672372 5.440758 3.4276373 4.110093	2-cis,6-cis-farnesyl diphosphate(3-) is trianion of 2-cis,6-cis-farnesyl diphosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-cis,6-cis-farnesyl diphosphate.
20848950	5.3311157 4.7885437 -2.5922651 -1.4219217 -3.5385625 -9.1091175 -7.7488017 -0.16366604 4.2401023 9.154448 7.277826 -4.8607273 -2.4310975 12.764649 4.9864416 -0.08581647 8.866209 -2.6585073 -11.08107 8.350369 -7.9885774 -9.913052 -8.515037 -1.2579556 -8.517147 0.46177673 0.18250284 13.566855 -2.992378 -5.008274 -0.6546315 1.8927449 -1.4971528 6.442864 10.199136 0.581733 -2.7548585 5.072495 -6.167555 -2.0074074 -5.2816844 3.4147193 12.660212 1.5197406 -0.37158 -3.6757135 5.032696 -3.552207 -3.941501 7.2659445 6.56701 -4.970629 8.291503 -0.68328935 2.064297 7.3578935 -2.3278522 5.8495927 -3.2139459 0.18661095 7.405272 -5.0738783 -5.4625216 8.705623 -6.0030236 -2.2421017 1.9316342 4.97374 2.4786632 -2.8221943 -3.1677046 1.3966944 -3.6201384 -1.0702733 3.375225 -7.1778398 -4.9537716 10.75025 5.6888475 6.616431 -2.1034346 -3.8078468 0.17118788 6.905604 1.6894565 -6.468591 2.4148011 -2.7479331 11.951022 -4.917136 4.0415335 -1.1658931 -5.2289524 3.3373525 -2.3148756 4.561099 2.2256086 -0.5111761 -4.454563 -1.2099376 -2.5188336 -8.801783 -9.477119 1.1744723 6.922858 3.5260093 -7.502666 -10.156383 -4.5044255 6.2286496 -12.485234 2.65324 6.1983633 -1.0453452 7.612056 -4.579554 0.20578972 -0.5713817 4.6971097 8.527397 5.5202928 2.0633764 -5.786657 -6.3019013 9.696112 -10.754842 10.758352 2.5247087 -4.204699 8.614721 3.8536227 1.2713199 -7.71921 3.8235586 8.408224 3.4814918 8.374582 1.5918349 6.242204 9.123249 -6.7418466 0.63666326 0.37233803 3.4994771 4.8857274 -3.1589122 -6.186789 6.404766 -4.1999 0.17704712 0.042843103 -3.6756268 -4.0833144 -1.4884639 4.128821 -0.966401 6.70869 3.1752448 5.4558077 -2.8810253 -6.941249 2.3365612 -8.468127 -0.6330148 -9.371923 -2.9260757 8.957764 1.1437722 -7.355856 -3.3218255 3.2517273 4.397949 2.4194703 1.0887167 -1.785426 -1.2387044 1.8876634 9.841405 -0.24056089 4.32541 -3.5037165 9.275089 -8.131217 -0.9181982 4.3104615 -0.18388444 -1.7606044 0.41124654 2.9196923 1.9740958 7.4195805 7.598363 6.173137 -2.8520417 1.1851109 0.5313149 7.86206 -0.3792557 0.52494395 3.0717516 2.3015242 -4.9675636 8.583737 8.965318 5.823482 7.504302 2.1284878 -0.39500418 2.3163412 7.8595285 -0.9459249 -1.0867598 -6.432103 -4.427814 2.1405244 3.2580414 1.6878214 -4.6778693 -3.1421034 -0.09024773 3.2169728 -7.0300474 -4.8050942 1.4157813 1.715169 -10.068716 -2.0129952 1.8600886 2.5174057 4.4841003 0.055689037 1.7419366 6.7907867 -0.3375696 1.0799755 3.001443 5.2637696 0.97734904 -1.930104 -8.502538 -4.5879254 -3.8035386 -4.280035 1.7359602 -4.5204415 -0.17899784 2.4667568 3.8515959 -1.4909787 -6.335862 1.3315394 2.9780152 -1.8570235 1.0675306 -0.95326674 6.7791514 5.568552 -6.387472 2.350318 1.6998886 -5.909242 1.4701027 -3.5045528 0.40668887 -6.600083 -6.820948 0.5319784 -1.2909021 3.9472573 0.8445704 -0.427593 -1.4623446 -4.0177875 10.149939 9.282642 -1.7537957 -0.3108377 -3.137383 0.62216175 -7.042434 -9.910853 -5.0000863 -0.71481776 3.4778874 3.9853916 -10.268653 -8.140684 -1.6598133 11.225516 4.752699 3.5392642 -3.1906495 14.094985 0.4672702 -3.1769056 -10.129751 1.3769481 -3.1528363 3.6552134 5.1447706	16alpha-hydroxydehydroepiandrosterone 3-sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of 16alpha-hydroxydehydroepiandrosterone 3-sulfate, arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is a conjugate base of a 16alpha-hydroxydehydroepiandrosterone 3-sulfate.
15122338	0.83880156 2.080321 -1.3093051 -0.9329788 0.47676718 -2.9717085 -3.7330174 1.0856953 -2.0207138 0.85668546 3.6092896 -3.4426441 0.06779172 5.351312 2.2685964 0.5462927 2.8334203 1.0326382 -3.2080793 2.8745332 -2.309321 -1.9036096 -2.0400343 -2.4377844 0.29482883 0.2641892 -1.2167295 5.043713 -0.19750497 -0.67675275 1.4146073 -1.2950895 2.0373762 2.1431215 1.2785497 0.7574804 0.7862449 1.4289086 -0.6721719 -1.879741 -2.9669125 0.51421183 2.8220103 -1.8933018 1.041089 -2.1457763 4.074933 -2.8210092 -0.5190167 2.2536466 2.6491425 -0.43069762 1.3624606 0.9672043 -1.3420436 1.9780047 -2.7369576 -0.46639556 -1.6992617 -0.075722285 -0.23618889 -1.4737259 -1.6534464 1.4990125 0.852506 -0.26745018 0.34061223 0.7475883 -0.5407932 0.40343976 0.75618064 0.3743877 1.4790498 -0.36164004 0.38089108 -2.093821 -2.3015978 6.1746216 4.1971493 2.3214555 -0.052155554 -2.0512862 -0.14391062 1.3436661 0.9179812 -2.26931 0.53028595 -3.0719476 7.128615 -2.527116 0.03019995 -3.3177998 -1.9773654 -0.25394458 -0.9981202 1.6936463 -1.249095 -0.085733145 -3.388997 0.16585016 0.19973955 -4.7530913 -3.9631464 -1.9448175 3.4589517 1.5435939 -1.576711 -2.3519669 0.7299953 0.97381216 -1.9299881 -1.0736524 0.22530535 0.00040483475 4.838141 -2.9232426 0.39625353 -0.61343807 1.8981794 3.6776774 0.66630775 0.96229535 -2.1419137 -0.42847395 4.529163 -4.1611133 2.6614432 3.405719 -0.6827435 1.7144815 0.83595395 1.3659657 -4.9453692 0.39351535 4.6299686 2.9887328 0.795097 -1.0393509 1.3693556 2.9226089 -0.6306199 -0.14658682 0.6514574 2.9182553 2.3809996 -2.2793484 -1.6640397 1.0882859 -2.8738391 0.6830416 1.8932736 -1.8368717 -4.6695123 0.8707781 -1.3462168 0.18022218 2.2940218 -0.77606076 0.14840372 -3.3805113 -1.0682604 -0.644686 -2.01127 -2.3284154 1.4464399 -1.8594435 4.330114 2.0487726 -0.29462695 -2.6901667 -1.5971897 0.38332018 2.7149343 -1.1329865 -0.04694839 -0.8189386 -0.13205965 0.823145 -2.5823264 1.947738 2.2909772 0.08385922 -4.205994 -0.4394748 2.5191622 -0.051754683 -1.5360025 0.30589542 -1.2009891 1.5720696 3.5795245 -0.91711813 1.10268 -0.17747377 -3.5359583 -0.41210222 2.9017212 -0.8603895 -0.41940185 -0.08008479 2.3911374 -3.0633466 1.82458 1.9321097 1.1878253 0.43036208 -0.113022156 -0.73265165 1.0743338 2.1870596 0.0659635 1.5098815 0.26909423 -0.971653 3.0038905 0.56355965 -0.12839946 -1.0177436 -2.151968 -0.81362855 3.014615 -3.9671586 -3.3134472 -2.5015585 -1.9611754 -1.4189428 1.9691463 -1.5305386 -0.22810356 -1.6642615 0.75424767 2.028471 2.6251256 -0.12789589 -0.7570578 1.2281628 -1.6482615 1.866871 -0.39699304 -1.8160341 -0.5577643 -4.2128024 -3.816549 1.0803137 -0.89733505 -1.4420696 2.3792722 0.47070628 -2.7800696 -0.037837192 1.4354779 3.7767 2.9047806 0.7848045 -2.180227 0.065537505 2.236686 -2.552716 -0.715927 -3.825166 -1.9772352 -1.2491888 -2.5041897 1.9957421 -5.369759 -1.8107662 -1.4765042 -0.12559937 1.33846 3.2615387 0.469415 -1.197649 -0.21286067 4.517475 5.014945 -3.1315548 0.8199468 1.5285589 -1.9457102 -1.4790214 -5.375412 -3.6493933 -2.9362366 3.5480583 2.1973946 -3.4894598 0.3276651 -1.4771048 3.3030198 0.8812177 0.42648387 0.3775624 3.2597504 -0.48664674 0.8197743 -3.8868449 0.9103692 -2.072074 -0.22189328 3.0245347	Chroman-6-ol is a chromanol that is chromane in which the hydrogen at position 6 is replaced by a hydroxy group. It is a chromanol and a member of phenols. It derives from a hydride of a chromane.
45480604	2.0511215 4.2985086 0.48380557 -5.844306 -2.723352 -6.5984244 -0.4132856 3.841198 -2.670068 5.616025 5.5832286 -6.231133 1.5840164 -1.6134707 -0.024860665 -4.2699523 2.8465657 -0.43021622 -7.937658 3.287068 -4.421256 -8.459562 -5.8462243 -8.36918 -3.3435721 4.42484 3.6412883 8.316892 -4.242913 -7.9506183 -1.6786118 -2.9306457 0.6275065 6.8077765 6.8821745 3.7621777 -3.5317857 7.0474052 0.3862486 6.9750285 -2.6028247 -0.60555434 4.214392 -0.59626204 -6.814245 0.7051722 -0.58284706 0.8467261 -4.0047483 3.9230494 7.7628803 -0.92233455 4.0952225 5.230778 5.4993763 0.63638103 1.278915 1.4757637 -0.6017243 -2.1968148 1.2323426 -5.599649 1.0600178 9.430228 -5.1396484 3.1401722 3.177953 2.1355367 0.19664584 0.33029026 1.7409968 3.9618878 -8.804298 -0.61794454 -3.4791322 -1.2556224 -4.1170697 1.0179209 0.720816 3.3547935 -7.070013 -2.6455886 -1.8107824 5.6806927 3.924289 -3.5403845 -1.1952852 1.5091324 4.1809464 -0.3950286 -0.0026755035 3.2469268 0.63173544 4.9521794 -2.2626133 0.3725596 2.6618178 -1.933093 -3.1676838 0.258834 4.5321665 -0.7537276 -4.610371 -2.2315135 -1.987055 0.47642678 -2.4395175 -2.6761055 -0.61423504 6.2652407 -3.3419437 0.6362388 -5.651471 -0.2107374 0.3827756 -3.5194755 1.282387 1.751572 4.640229 7.9541473 3.3208926 0.42393985 -1.8712933 -0.9287255 4.089405 -8.105018 9.755222 5.6837783 -1.6236416 4.2436357 7.233796 -0.5014966 -6.6139355 6.152034 6.8936057 0.2776611 -0.24132238 1.4497097 12.335374 3.7153769 -2.2706099 -0.20050263 0.4104813 6.5258603 8.155114 -11.153674 -4.460097 6.8351965 -5.9631534 0.7739787 -1.2898086 -0.34363776 -5.8680487 1.4662223 1.8410674 -0.38885874 5.1394343 5.6083007 7.33082 -3.929109 -9.65887 2.2775373 -2.5312734 -5.471156 -0.6056231 -4.673437 8.869611 7.266217 -6.829747 0.14117455 -0.8550069 4.3107033 1.5394937 0.9027171 -1.0658195 -3.4629977 8.82629 6.9174585 -4.7871485 -6.8456564 3.2367127 0.039694823 -6.008953 0.5094722 4.3430166 2.982696 -6.733418 -0.1583386 3.1556678 3.475077 6.6529126 7.232712 2.369628 -4.870458 -2.3559425 1.4954057 4.134379 2.0649567 3.4398668 -0.94291353 -5.6935034 -1.7838362 2.789647 6.0555596 -1.4280677 -2.1066206 5.176384 0.36718696 4.346361 3.1731791 -1.2843819 1.5146058 0.38145545 -4.1993375 5.8142977 1.0786093 -5.2785745 -2.338848 5.2200274 1.6295927 0.50467575 4.6018515 -6.086461 3.1700482 -11.653685 0.5790497 -2.0738528 1.2284682 -4.2783594 5.59058 0.2953646 4.9353895 -4.7373857 -5.410396 2.2924387 2.7888427 5.2328196 -2.5783663 -2.417668 -4.3625393 2.4450455 1.3363483 -1.1759058 -1.8471851 -1.9862319 -3.2407525 0.8788085 0.22138372 -5.128459 1.5604935 6.4222565 1.5058813 -1.7963661 1.9714438 -1.2725842 1.8969176 7.5436096 -6.8394136 0.7776413 -2.3407695 -1.1278772 -6.302083 -3.3472652 -2.3044412 0.9359142 0.7122674 5.636132 2.3966277 7.364193 -3.9911656 -3.6209033 0.09402202 5.1782117 7.674775 4.9940352 0.5926761 -1.208809 -0.18026248 -0.8113895 -3.5241044 -7.6034713 -0.11091539 -2.1425886 -0.73525274 4.3154087 -0.8982018 -0.9114574 0.8530708 6.366028 1.7523792 11.791651 -0.4362047 5.9610577 0.018407747 -0.8541 -7.6166325 2.8170307 0.75581676 5.008348 3.5452023	Cilastatin(1-) is the anion resulting from the removal of a proton from a carboxylic acid group of cilastatin. It is a conjugate base of a cilastatin.
25242998	-0.8174902 2.5498965 -3.9981823 -3.19065 -1.3579588 -6.5216985 -5.0991225 3.0261457 -0.09146861 3.3173685 7.7761993 -8.627983 2.0852025 12.637518 7.1994143 -0.6334564 6.477971 -1.0989144 -12.54027 2.281763 -1.4427977 -6.5747 -2.9231906 -6.835245 -0.47582507 -0.28252643 1.0378957 12.435189 -1.224177 -2.4568524 2.411715 -2.2806504 5.388102 4.5696025 3.1253605 3.0984607 1.6658003 3.129903 -0.49842238 -4.110582 -1.614926 1.7108648 1.7532973 -7.7383366 1.7548919 -4.5154047 7.1925473 -4.7175965 2.1579688 7.826609 5.9446 -3.5195684 5.4518294 5.756196 1.6123886 2.8800185 -7.623066 -3.0901654 -3.339923 -1.5908828 -1.1636788 -2.7138116 -3.1291757 4.954602 -2.1784217 -1.8127129 2.9490306 2.9619482 1.1029172 2.2200694 3.1927443 0.04091171 -2.634152 0.63503826 -0.5436704 -3.9071581 -9.327842 9.634724 9.607374 3.257686 0.09507558 -2.8284917 0.08430767 1.0730926 0.7242093 -2.7883275 0.46169037 -5.054513 9.477278 -3.467 -1.3542981 -3.9480395 0.6383698 -0.44699633 -0.99419415 1.4174117 2.637311 2.0567505 -3.8134277 -1.7555125 1.6314873 -9.419589 -9.991326 -2.3394723 5.963538 3.3607838 -1.1578828 -4.6797247 3.4073868 -0.15811867 -3.7412822 -0.5001111 -3.2807453 -2.91529 7.2221704 -7.11656 0.32723337 -0.10966769 4.5133657 9.193077 4.660674 1.9264874 -1.2100987 -1.7732668 8.30139 -11.260791 7.1642275 6.119587 -4.2905607 4.213714 2.2680755 1.6804748 -10.736437 1.7601707 11.711233 5.821093 -0.15949425 -1.0031261 8.044913 9.955324 -4.7217846 -2.0622482 -1.5986569 5.8516 8.290775 -11.079958 -1.4249092 -0.09229278 -10.3316145 1.4650936 3.6419785 -2.4232364 -16.026081 3.6713884 -0.36393794 0.95795375 7.5310774 2.9071147 2.524459 -8.803701 -7.074944 0.9944119 -2.1345282 -5.384172 5.057123 -1.6650248 9.4201145 7.1953115 -4.066956 -5.273151 -0.792647 4.1083646 6.6332555 -1.2004371 -1.7620326 -2.9134915 5.166232 5.5655427 -4.162109 3.1028004 2.7709057 -0.4759483 -10.081746 -3.938891 5.067405 -1.6900172 -5.0002384 0.7047893 0.19449748 2.1069942 4.020567 0.7465308 0.81909144 0.9076072 -4.673663 -0.15460283 4.240878 -3.6430721 0.72365475 1.2602205 3.5149224 -6.536009 2.902022 4.7487874 -0.18217818 -1.563142 -0.85007447 -4.293202 4.266349 1.8935914 -2.696869 5.185899 0.70090955 -4.633097 3.5970135 2.661423 1.8826913 1.9117146 -0.37226543 -3.5838912 3.3197274 -6.5853615 -7.589505 0.24655744 -6.8577695 -1.7775172 4.119257 -2.0229914 1.1525367 -3.5417752 5.654642 7.167359 2.7714536 -2.172933 -1.7842042 0.7915896 -2.6553574 0.566505 -2.0226312 -4.5889425 -0.010714479 -6.12644 -5.300326 -0.033867687 0.41484022 -1.1423616 3.513356 0.42308092 -4.039355 1.1739194 1.7273346 8.143599 2.2733128 2.7182224 -2.841883 -1.4725993 4.2169595 -7.3639965 -1.0444378 -4.840394 -1.7358372 -6.5212193 -5.085366 2.7644124 -9.96271 1.5543103 -0.0736732 2.4337358 1.4238887 5.1335387 1.5349523 -4.5188656 1.0451981 10.0607 8.363472 -3.7691247 4.2183247 7.1448936 1.6153065 -0.32917374 -12.813618 -3.0718107 -6.233548 6.6450024 6.4626403 -6.6875224 0.1727248 -0.9405657 9.997575 2.913781 1.4866585 1.5898511 8.958434 -1.0390226 1.1747825 -7.190899 2.6161323 -3.052317 1.1678425 4.171278	Lespeflorin G10 is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methyl group at position 8 and a prenyl group at position 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of phenols and a member of pterocarpans.
25096977	0.21613318 2.438284 -4.456723 -6.1768117 -4.3923783 -5.187605 -2.3132057 3.9506803 1.3641229 1.7263341 8.88176 -11.363569 1.9802977 11.266236 4.6691513 -4.1389318 10.753244 -0.65949726 -16.005447 1.0879309 -0.726103 -12.591364 -0.37810808 -5.9060626 1.6002531 -2.1073656 3.1019611 13.083647 -5.228515 -6.428439 -0.81406903 -3.5292451 2.2457588 6.389708 3.4974296 7.384007 -1.0884734 4.824916 0.46388954 1.9562364 -0.98338944 -0.764262 0.522809 -12.893649 -2.7171164 0.373832 4.417825 -2.1293237 2.7122872 8.898636 6.0392075 -0.7526741 4.1644673 8.911129 -1.2598714 4.088501 -6.2272763 -4.423857 -2.8202705 -2.9054348 -0.4448135 -6.0052814 -1.7500795 6.0700364 -3.2911217 -0.53831255 4.9367747 6.5327525 -1.9262241 6.79721 4.2050776 -3.4118476 -7.5637975 -1.1329079 -2.2368407 -5.897106 -6.2154846 9.889162 10.067869 10.798835 -1.0915705 -6.0877967 -2.4552002 5.452283 1.5874488 -1.278503 -0.2527835 -2.7620473 10.320692 -4.8512793 -1.7910953 -0.63938534 0.49878627 -0.56672466 0.10039849 6.039855 3.6914752 3.2895193 -4.7420716 -0.10712928 3.2164838 -11.654888 -12.164467 -2.8321912 2.6119556 2.434939 -0.28597492 -3.242153 -0.16735838 -1.5004905 -5.23926 0.7698803 -6.646821 -3.655929 5.1510224 -3.2248542 2.3850143 -1.8811208 1.9088827 12.668159 5.150001 0.4605799 -5.010741 -2.4125645 6.239585 -8.913196 8.88215 2.7595854 -3.252767 5.8379946 7.9830785 -0.80113846 -11.363043 2.1865854 13.322822 4.148395 -0.24700913 0.05153187 12.773394 11.626903 -6.776013 -4.073079 -5.920402 5.8851867 8.570955 -10.526696 -5.3410726 2.7570424 -7.988298 -1.070678 5.1401005 -1.9588 -20.704388 3.5580275 -2.9831278 -1.3044883 9.25771 6.083126 2.9851096 -7.807125 -6.7461524 4.495156 -1.4763253 -6.6085186 6.5962925 -4.4003544 12.701889 7.9944973 -5.8543897 -4.8832507 0.14889552 7.354688 5.5929613 -0.36153227 -3.8991911 -0.8255807 6.872322 5.240847 -4.797744 0.44742644 3.516524 -3.6784365 -10.644876 -3.908839 3.8623838 -4.0156374 -9.473624 8.093237 0.83283323 3.6317036 5.4595957 6.349783 1.1332147 -0.51225364 -3.7875392 -0.9678662 6.1595674 -2.739001 0.3262405 -0.6551225 -1.9917592 -8.978624 2.4433327 7.111093 -3.1501074 -1.1989663 3.8228905 -1.9501939 6.714082 3.1903574 -2.0559697 7.547349 1.6345841 -3.91542 4.6637955 -1.3001366 -1.1023414 3.3351583 2.2467036 -0.35972238 0.28048548 -2.641425 -6.379336 4.1701884 -9.593835 -1.4377538 6.659911 -2.8732216 1.3052987 -4.077588 5.986953 6.2391553 -0.88587004 -5.487116 -0.8874681 1.4316136 0.8293819 -3.2634392 -0.56789136 -5.541462 -0.31508633 -2.2864094 -5.491827 -0.47563586 1.1820315 -3.236403 3.227567 2.824078 -0.8693878 0.74548495 3.431348 4.2644606 -0.8665967 0.76446646 -2.859193 -1.8391684 5.0393987 -5.0509706 3.038752 -6.1290812 1.6558425 -10.8686 -4.843357 2.241252 -4.0968947 4.362874 3.1701007 3.4882057 2.6698349 0.43807372 4.9657874 -3.0208929 3.3532548 13.880734 4.495411 -1.1296573 2.4919357 8.638947 1.9919349 -3.2244554 -13.085934 -3.0454073 -4.8067822 3.704269 7.1277266 -5.5976 1.8071744 2.289007 9.865545 0.69792014 5.239535 1.716562 9.677429 -0.30020353 -0.7339372 -10.098884 5.653474 0.0071692467 3.8208723 5.7974057	Flavaspidic acid AB is a polyphenol that is a phloroglucinol derivative isolated from the rhizomes of Dryopteris crassirhizoma and has been shown to exhibit radical scavenging and antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a beta-hydroxy ketone, a methyl ketone, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.
135398685	-4.3657064 11.128289 -4.3813977 -5.3954177 5.737042 -15.175161 -12.632305 7.9003067 -4.394251 4.992334 11.483401 -14.579888 0.4477678 18.551313 9.699826 -8.1775255 1.3242642 1.1925483 -19.499996 9.806624 -12.418527 -2.8089051 -3.1015646 -13.948541 -0.66585493 -3.2030168 -2.1864495 12.059228 -9.480498 -4.318668 -3.2387068 1.5374486 4.5314674 7.122464 0.012766074 8.193326 3.477643 6.530439 -0.039407328 -3.9640863 -2.932738 3.7095158 4.2326174 -2.9348004 -8.1406145 -6.2030816 15.12241 -7.4989896 -1.5603603 10.121935 10.356785 3.699478 8.751516 8.548074 -4.4458914 0.3027941 -10.263704 -8.035914 -9.571339 -1.7850785 -1.535672 -1.7486236 -2.3762746 2.4148748 -5.279331 3.492578 -3.077901 -0.60862035 -0.5187039 7.0167403 1.9490943 0.20014694 -2.7454371 1.7948577 -5.4484105 -3.8293605 -11.506829 16.244627 12.529812 14.210363 6.0581884 -8.970045 4.1635313 0.7343392 -5.1855006 -1.6205664 0.09448281 -0.30500954 14.078669 -6.54683 -3.469368 -12.458687 -2.5932753 0.68394727 3.2266157 0.5302794 5.454017 -3.2295656 -9.861893 3.9315774 -8.374891 -4.804554 -13.441886 -2.135345 7.891676 2.7196176 0.9942232 -8.497445 3.6940043 3.9370365 -12.400517 -5.013262 -6.6838875 -7.361268 11.7623825 -6.9256 8.607606 3.6287024 1.5491991 15.640558 7.8069115 -1.2782736 -15.185003 -7.2239995 16.906775 -10.998835 14.214955 7.5901375 0.22742747 3.2308013 10.595237 -1.0339489 -10.616291 5.2153444 12.350015 5.4422565 0.6289855 -10.838699 4.34039 8.930941 -7.84514 -0.25737965 0.1000732 6.964776 21.722078 -8.752108 -5.4150643 5.712005 -12.013041 3.445496 20.446056 -10.709044 -16.360289 -0.97345555 -5.8361516 1.8190906 7.9635034 1.6390798 5.034996 -11.635169 -1.6714325 -0.8325119 -11.374156 -1.6492965 10.726311 -6.31208 20.556519 3.7511084 -4.2374797 -5.421049 3.9623501 -2.2450533 14.597242 -4.028958 4.9382315 -4.2787504 10.386657 0.86977243 -8.553013 0.0317782 10.586033 3.3794448 -8.456026 -3.5928853 9.943954 1.3997209 -8.635253 4.923641 -1.1245418 -0.024433512 16.674185 -1.5158681 0.22750522 -1.2074256 -8.942374 -5.6751285 3.927362 -0.42447466 -1.6956545 -3.108879 -0.11918292 -20.856983 5.698663 6.328022 2.4570396 6.0064473 -1.4837432 -2.251994 13.356359 8.804336 -5.5895286 12.59725 4.023277 6.3609686 8.933131 5.920113 -3.5519783 4.6420345 -4.2119904 -7.6009283 0.33883497 -20.460405 -14.142843 -2.790119 -12.85064 -2.636253 13.004637 -4.1355457 5.194058 -4.524433 0.40217033 18.091913 4.6690454 -4.222784 -5.174544 0.08191778 1.3811042 2.078809 -1.0538596 -0.1640373 1.6892558 -11.99653 -6.096785 -0.45462856 -1.3971066 -3.4617527 10.372138 -3.0226579 -7.773367 3.5414577 1.4891016 11.749921 9.043728 -1.1905062 -10.341853 -0.16790453 6.3533926 -12.91803 0.7770734 -11.793597 -0.78382945 -6.5660453 -8.286373 7.5700283 -11.9524975 -4.727915 -4.94042 4.2935977 -0.3376931 11.459664 3.9735203 -3.2187705 1.5885667 17.47203 22.782701 -7.026766 7.4734364 5.0255423 4.416754 -2.9810834 -12.800812 -15.561378 -8.957871 14.246057 11.920489 -8.515879 11.292799 -2.787787 12.745988 -0.7716261 5.896367 -1.3233838 15.367579 -5.446028 3.5777853 -6.5205274 1.9409953 1.2062796 3.7595549 6.201078	Watasenia luciferin is an aryl sulfate and an imidazopyrazine. It has a role as a luciferin. It derives from an Oplophorus luciferin. It is a conjugate acid of a Watasenia luciferin(2-). It derives from a hydride of an imidazo[1,2-a]pyrazine.
3080603	6.8794546 4.9475923 -1.840172 -4.093232 -4.256656 -7.4674597 -4.0954556 0.697261 1.3040147 9.149175 5.991375 -9.780235 -2.478296 9.8810425 0.8050485 1.7795867 8.450111 -4.287331 -10.799821 5.926132 -9.4395685 -8.942343 -9.015787 -3.4313204 -10.557143 3.7476861 2.7717392 17.565474 -1.4951217 -6.931124 2.2607193 2.1096587 -3.4141445 8.048496 14.094842 0.15677926 -3.5010939 5.195179 -7.4337115 1.2157501 -6.454132 -0.6078191 9.77204 -0.5116571 -4.7859545 -2.8315125 3.2751746 0.08063114 -0.74940777 8.072134 5.5321836 -4.298423 6.591459 -1.7552878 3.7386136 4.293117 1.3804482 6.971438 -1.647226 -1.8876064 5.502714 -9.923462 -0.80619365 13.944943 -4.046529 -2.5859077 3.562926 5.4787307 2.292818 -6.4787107 -6.088672 4.299202 -8.657598 0.6240729 3.5488584 -6.0134897 -4.483139 10.200959 4.2180433 4.6868954 -4.664574 -0.6678659 -1.9728858 9.445041 3.0212457 -8.741497 7.115063 -4.447083 15.094813 -5.7302246 4.2281237 -1.3519559 -2.943645 1.386775 -3.245209 6.3048263 -1.4240773 2.0999386 -3.7386835 -1.5471425 2.4320247 -6.975504 -9.3334055 1.0495822 6.342315 5.4533596 -9.670735 -5.6347995 -6.5006685 9.92273 -10.246455 1.9355602 4.6733327 -0.6206267 7.1480246 -7.595326 -0.82162595 1.7188768 7.229196 9.471925 5.3703785 4.6248465 -5.644277 -1.1466112 6.010346 -13.373528 11.634235 6.636899 -6.596561 7.2517943 6.7506104 0.84439355 -11.521122 3.3913617 8.144521 0.40718746 6.4839253 4.6202574 10.799012 7.0509543 -8.538558 1.6099955 1.1686001 5.302129 2.5763838 -6.222045 -8.029726 7.6062946 -6.747425 0.56755143 -3.197646 -1.9983095 -8.44166 3.612894 4.865288 -3.6294878 7.111569 6.223155 8.837279 -3.4691753 -9.208255 1.4961402 -7.864871 -5.698552 -11.990798 -2.2986264 10.6948395 4.027459 -6.536939 -3.2101645 -1.7488898 6.467401 0.7916148 2.739939 -4.0518126 -4.531729 2.4169939 11.951933 -5.6759024 -1.485274 -2.8116174 6.700268 -6.5994635 1.2514528 6.113433 1.1797267 0.12835415 -1.9848944 3.9312153 6.187294 7.9230456 9.510523 4.0560327 -7.9266167 3.0186934 3.6571941 6.1396356 2.4774723 3.9232612 5.2152658 4.72821 2.9295533 7.1262474 8.104816 5.332748 4.2217464 3.4343672 -0.8937496 2.2913406 6.102322 1.2098868 -3.6948683 -7.88061 -6.5559745 -0.36838278 3.8782172 1.6034603 -3.6700635 -0.44417745 -1.3154217 3.4468436 -6.7784796 -4.083155 1.4012961 -2.5741384 -7.808384 -6.954284 1.6448165 -2.045658 8.340811 1.298607 -1.1586691 2.7197928 0.3159392 3.2086782 2.8869002 6.4237585 0.6199332 -1.0384474 -8.693354 -8.168057 -0.5709343 -2.26328 2.4148293 -3.4080038 1.3604978 -2.2425647 4.2015166 -3.7055132 -5.6968517 4.851389 0.8687543 -3.0744388 4.4887514 0.5538601 7.8126693 5.5191154 -5.2900767 -1.4685341 4.617431 -5.894083 1.8191924 -4.882733 0.97930723 -2.900743 -2.0551813 2.8583224 -3.2818356 7.0834856 -0.66937405 -2.2142825 -4.2069526 -4.4200025 4.500811 10.500772 0.80927646 -0.03549528 -2.8256545 -0.88957185 -7.4139977 -8.693069 -3.5900593 1.0336004 0.6779794 2.611604 -8.544039 -12.831368 -2.8945794 10.962335 4.5405397 3.2481215 -1.5173222 14.331864 -1.955739 -5.075687 -14.787115 0.8072203 -2.5734735 1.9257838 5.3838353	5beta-cholestane-3alpha,7alpha-diol is a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane.
122198226	5.5146575 4.531853 -1.7555596 -2.5005393 -5.0390725 -9.237975 -7.3155427 -0.9221532 3.863235 10.039702 9.384364 -5.283148 -2.6536343 10.70937 4.8686976 -0.5954135 9.383938 -3.2574368 -10.308008 7.6779695 -7.9174023 -10.377444 -10.183806 -0.7683971 -8.993317 0.2906374 -0.022560686 15.14573 -3.5119815 -5.7578382 -0.6498144 1.5081224 -2.009976 6.2288094 9.821996 0.51116204 -2.775459 6.59531 -6.3827806 -0.9106724 -5.663674 4.612452 13.9499035 0.8654126 -0.07344435 -2.6448073 4.8222613 -4.256106 -5.174957 6.354167 6.853221 -5.8634725 7.3154726 -0.43295875 2.2412217 9.461054 -2.1312795 7.469766 -3.439515 -0.33356655 8.595613 -6.2732463 -4.7386026 11.042431 -6.71116 -2.0698836 2.492141 3.4888737 3.2081044 -2.0077024 -3.7726207 1.1934777 -4.7005353 -1.1576651 4.282952 -6.569884 -3.9076877 10.4880905 5.705357 6.658851 -2.5807383 -3.5481398 -0.9283748 8.0443125 2.3277671 -8.198764 2.5299876 -2.623713 12.798498 -4.03924 4.505431 -1.1574861 -5.8741045 4.3279347 -3.082423 5.9823084 1.7248383 -0.6592057 -4.9817657 -0.846657 -1.5762283 -9.27368 -9.833775 1.2595584 5.5215397 3.7547486 -8.497878 -11.592307 -5.035779 7.5820003 -11.962915 3.0184453 5.7958603 -0.6418707 8.504322 -4.3714657 -0.04373558 -0.70261514 3.7517474 9.629021 4.110881 3.3967006 -4.797234 -5.174741 9.477142 -11.263246 10.853367 3.354393 -3.6801589 9.674199 3.2969546 1.3056647 -9.4639435 3.9800036 8.223356 3.5815904 8.398239 2.404265 9.235945 8.177651 -7.4684343 0.25371093 0.08165246 3.5742407 3.0212796 -6.552823 -6.4104166 6.107886 -3.5867846 0.42609727 -2.5967155 -3.6397943 -3.662498 -0.83000106 5.847538 -0.055369925 5.5600395 3.768404 6.35464 -2.4025388 -7.1553445 2.0648286 -8.790424 -2.0019069 -11.414533 -3.204803 9.219934 0.9233919 -7.93691 -2.5363548 3.2311542 4.832561 2.041831 1.301257 -2.5793498 -1.4077488 2.4595702 11.37175 -1.3731607 2.6506429 -4.2095404 9.683628 -9.469863 -0.31059468 5.780958 0.99968505 -3.0068288 1.8981428 2.264825 2.3585527 8.368926 8.243689 7.06489 -4.3015103 2.1165733 -0.0022975951 9.918697 -0.22315857 1.024351 3.076382 1.5897253 -3.438293 8.804543 9.963908 6.68787 7.5472374 3.52693 0.7827395 2.4203553 9.024052 -1.5673742 -2.6788769 -7.4782104 -6.5713325 3.435258 2.448477 1.3702497 -5.59707 -2.2089188 2.3154807 4.053834 -4.5152683 -5.4922705 0.6451762 2.0467026 -9.179422 -1.9677273 2.910164 1.7756504 6.6995735 -0.94054806 1.1528311 5.628721 -1.3931547 2.3554316 4.185305 3.8317623 0.6773679 -3.1052074 -9.295629 -3.7706041 -1.8989092 -4.151424 2.008473 -6.381621 -1.472358 1.6766247 5.192479 -2.2380528 -6.012997 1.3866416 2.4523563 -1.0899966 1.9061768 -1.6969848 6.912402 4.6984262 -4.5855513 3.5567362 1.6439862 -5.9844966 1.2774944 -3.4960976 0.018893268 -6.1959324 -6.8436546 0.25301525 -1.2223253 4.4337745 -1.0867318 -0.96891177 -1.8188978 -4.512407 11.699341 9.421709 -3.1170523 -2.0580301 -2.347191 -0.7806611 -7.2485003 -11.7261915 -4.259526 -1.5385479 2.901095 3.2976663 -10.42744 -8.853041 -0.9188385 11.626626 5.235363 6.0969706 -3.1719906 14.413091 -0.07567742 -3.9577687 -10.967126 0.33609062 -3.2196057 5.0501246 5.443291	17-hydroxypregnenolone 3-sulfate(1-) is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17-hydroxypregnenolone 3-sulfate. It is a conjugate base of a 17-hydroxypregnenolone 3-sulfate.
86583479	3.8937473 5.899043 2.3456004 -4.2818656 -1.5249449 -5.969656 -4.305078 2.6186442 -6.061893 7.1553607 9.350856 -5.5824523 2.6390762 0.8024182 1.1677932 -4.9086685 3.5757422 4.4038515 -10.853439 2.0786593 -2.3210547 -3.6370795 -2.3725898 -8.908538 -4.672065 6.3614097 1.9197013 10.785773 -3.1763895 -6.336858 -0.5506196 -5.985101 -2.0538397 5.286359 12.320404 4.859915 -1.3741713 9.743267 -0.8360793 5.0158234 -0.4337474 -7.139758 -0.46046802 -1.2041416 -7.5385485 2.4723005 -0.4542363 1.9356759 -2.2555757 5.315544 7.70779 2.9584618 7.6470933 5.7698073 4.485957 -5.2056823 -0.7937402 -0.27903348 -0.36007693 -3.0638578 0.63719845 -8.365438 -1.612435 10.628229 2.4650636 0.27242622 2.1508157 -0.25785577 4.910325 -8.893081 2.720276 -1.3450494 -4.9525824 1.6452943 -1.1599319 1.967811 -4.0468965 7.6690044 1.9161667 1.3311666 -4.3211336 -1.0082663 1.8907632 7.8799567 1.7059536 -0.3045583 0.44596493 1.1786609 7.581295 -7.4592505 1.8122625 4.8626375 6.5285892 -2.1769335 -2.8042471 -1.3457049 0.78906703 1.03745 2.8386495 1.9003837 3.950643 0.9788736 -5.91385 -0.6758466 -5.9171886 5.6555243 0.6700887 -0.80624557 4.0562086 6.764514 -4.6122794 2.4424803 -9.006925 -3.8975706 0.9840594 0.75552857 -5.000531 4.8327856 7.328508 8.804172 13.072324 0.9515848 0.57700133 -0.3557673 7.4860725 -18.064613 9.041675 11.2337885 -4.4632645 9.254795 9.393379 -6.6290407 -4.8817935 4.158256 8.940844 -2.232042 4.8572197 0.646402 11.628644 4.8155375 -3.0561657 -0.045886926 2.488205 5.7126923 9.877685 -12.458135 -3.323426 10.239868 -8.098895 -0.5400536 0.37747997 -0.5418754 -10.352162 0.98700625 -2.4634995 2.2865362 3.0308192 7.7537913 13.755703 -3.4493055 -12.643923 4.633324 -2.6581929 -5.8853507 7.9227333 -0.8980143 5.0831304 9.966501 -5.179995 5.332386 1.7031429 6.8838143 0.29341725 2.4500923 -1.1737717 1.1923126 10.898239 4.0374713 -5.364283 -4.918821 0.1804404 3.278046 -4.7895927 0.5504436 6.3191996 1.6249424 -2.588014 -1.7621005 3.9545417 5.974109 2.1278155 9.986366 -0.5148657 0.10117416 0.62396073 5.4547 4.3521714 4.170988 4.8670063 2.3909845 -1.9702332 0.5707318 3.0855453 3.0913792 3.725946 -5.1255164 0.66265 -3.5907516 0.95765144 -0.789798 -3.25084 0.8491777 4.4554462 -9.434494 2.6176345 -2.4172218 -0.46019667 -5.7923 5.5081515 -4.053506 -3.2499104 6.8826456 -5.5136566 4.880032 -14.504139 2.311017 -7.382758 -1.5820749 -4.4780703 4.5644674 3.7128222 0.93504405 -1.398968 -3.9002404 2.1343484 0.28421664 11.350168 -3.1012263 -7.4605966 -4.9311547 -1.5784477 -2.1499453 0.51146764 -2.5694058 1.6350026 3.550805 -0.51614183 -0.6259906 -4.2366085 8.831795 8.655837 1.3728685 -2.2217455 2.5595205 4.5105243 -2.2407749 8.599459 -5.137328 -8.590789 -5.238633 2.9209857 -5.387768 -2.1793983 -3.3107944 2.4417644 1.4199183 5.158297 -3.7385917 8.499561 -2.522214 -5.2851725 -1.5024949 2.3368943 2.3491094 0.8464039 11.782993 0.12700583 -0.5602379 6.0568066 -4.134155 -5.888331 3.9898517 -2.8796222 -0.17730439 7.1310053 4.611275 -0.07647892 -4.6312013 7.9092383 6.4852996 5.8938093 1.2507443 6.6136622 -0.79362977 4.1687207 -3.7346 2.9279282 0.9093374 2.133828 2.9374638	8,9-EET(1-) is an icosanoid anion that is the conjugate base of 8,9-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an EET(1-). It is a conjugate base of an 8,9-EET.
11125520	6.9002743 10.453967 4.628894 -12.290652 8.313989 -10.5354 -5.8048725 10.672302 -9.918945 6.9067483 15.330478 -15.573509 3.8269002 -0.63842034 -1.8426629 -8.96535 -4.0730357 11.580158 -21.886534 0.06869308 -10.356137 -8.447488 -0.17327546 -22.683157 -8.753099 15.143616 -1.3033414 19.398258 -11.752722 -12.934273 0.99378085 -10.046318 -3.916289 10.125921 15.901602 12.3651 -8.937368 29.60108 -3.4612966 11.828185 -5.9977293 -17.040508 -4.1775293 -7.0490723 -21.398787 1.2204684 -1.2071114 3.8555894 -0.92685944 8.410909 17.073496 5.107906 13.47804 7.9673977 12.255995 -16.433935 2.590686 -3.387637 -1.7354516 -8.404586 -2.4746792 -21.548006 3.6758206 24.615776 11.596006 2.848947 -0.10975891 -4.7374687 9.643824 -6.671693 -0.5820908 -1.8902828 -10.536904 13.055114 -2.7694478 3.9312944 -7.2167344 12.537265 3.5278232 5.370703 -11.836283 -2.487336 0.4716046 12.654844 2.5363073 -0.53014106 10.078077 7.6016912 25.451109 -11.238651 2.751944 11.526141 13.564976 -4.604235 -2.6097965 -0.12566192 7.525411 -1.2643516 13.111419 15.048773 12.135759 10.08518 -8.182551 -1.1667583 -20.958494 9.042854 4.532516 -1.8620346 9.195502 21.589539 -12.182743 8.447539 -19.118343 -3.3188758 6.101247 5.210368 -5.7149487 6.4826074 12.641392 16.574535 25.866985 5.2381105 -15.144503 -0.30096614 9.203031 -36.76629 18.999516 25.272945 3.2134721 16.344883 21.96083 -15.345599 -9.3852825 9.191096 14.751486 -2.3810499 10.541652 5.565941 27.327122 1.141407 -13.194815 3.3065894 0.9287032 8.569012 24.7995 -29.598364 -6.8110495 24.540594 -17.38421 2.123553 8.010251 0.6859651 -17.751759 4.477634 -10.899611 9.464414 9.72631 23.16484 31.216028 -2.1153333 -18.282616 7.773452 -13.7734375 -15.138643 17.60933 0.5921565 11.057228 20.070278 -9.919359 15.872895 13.013566 20.923563 -2.2988918 2.7334993 -4.623525 -1.7233258 31.925282 8.553701 -21.267464 -24.509357 2.147565 4.6943088 -10.268675 -3.0444238 14.5104475 9.137345 -6.7130165 2.760348 9.207847 15.872775 7.566462 28.565733 -4.505869 -3.0000648 -1.1032025 1.8969518 1.9979982 13.303563 8.393161 4.017252 -15.136998 -2.620351 6.7904396 5.9919243 7.4836645 -11.3994665 1.3068987 -1.4621425 2.0451937 3.3402915 -10.453614 -2.9046319 8.394538 -16.97424 -2.8257174 -0.51178974 -10.932813 -0.31886753 20.908665 -6.561032 -7.337962 11.706286 -10.598088 7.57249 -34.908577 1.1686453 -11.602808 -1.1645089 -9.64419 12.999183 4.1419578 7.348641 -9.794195 -11.6540985 4.5717096 0.96792096 24.174126 -0.81621104 -10.984894 0.6309166 -1.5889449 -4.5097165 7.8325057 -7.6181774 8.1675 6.7046084 3.9716132 -4.0329623 -5.7308397 15.139631 8.840486 1.0312128 0.14485331 2.1496103 3.5159032 -4.2663307 10.764053 -15.460335 -13.733146 -9.169296 6.027874 -10.681859 -0.56467295 -11.013785 16.522764 -0.7629593 1.8309244 -13.097216 14.846211 -6.6395535 -11.142553 -5.834732 6.1752815 3.4458754 4.747593 24.103046 -6.9923706 -11.434754 14.688338 -8.802693 -6.4516273 -4.36115 -9.559453 -3.8283634 17.126192 8.424388 5.775127 -5.1710606 10.669686 8.810084 17.223671 7.396832 12.026837 -3.0949805 11.317545 -14.384752 4.946859 3.588621 8.096097 11.345008	1-(1Z-octadecenyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine is a 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alkenyl group at position 1 is (1Z)-octadecenyl and the acyl group at position 2 is hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
638072	-0.14900403 1.9579353 -3.2656605 -11.26203 -6.44641 -2.651387 -4.8363805 4.821943 -4.8432045 10.099239 7.9038763 -5.862033 8.462645 4.0442243 5.1813626 -8.509616 5.2659173 0.39249146 -14.878508 -9.308416 2.5713856 -6.0065107 -4.703277 -12.073275 -4.4614553 -2.6506834 4.0475693 20.798958 -5.655734 -7.9344025 -1.6389272 -0.49750075 2.883788 2.2369585 11.933335 6.445828 -0.69939065 5.772559 1.2822362 -0.6555467 8.767671 -4.138221 -0.24600801 -9.540237 -9.514693 4.3225155 -0.3657654 2.3710363 -0.5471924 7.2294416 8.853747 -5.0287585 10.621917 11.221401 6.3643045 -3.8501072 -3.9678373 -3.9818099 -1.1014733 -9.360576 6.7238817 -7.4063005 1.1880397 13.95517 -6.159521 5.3034363 3.9277997 -5.1475754 9.49819 0.0026796162 6.991019 4.7963433 -14.138267 2.8897488 -4.055317 1.4711181 -7.8658433 3.355593 5.752943 -7.083128 -8.364707 1.1061658 -3.8661852 6.466205 3.1617787 -0.47643974 1.1871176 -4.477617 7.7011733 -2.850507 -1.9437313 4.0097556 12.589173 1.6361854 0.18167527 -0.94178987 6.8744802 0.5541642 5.0423255 -2.7645257 4.009261 -1.67211 -8.676435 -4.8515596 -6.129846 6.523154 -1.4485676 -1.8779349 7.344356 4.9570527 -4.303032 3.3854656 -14.750446 -3.286804 -4.6195745 -6.0688486 -5.46619 6.039672 7.287249 15.674698 10.600315 2.4228792 14.279337 5.6525264 1.7880511 -19.383768 10.589627 11.630432 -3.1014483 10.827423 7.5654097 -2.5759568 -12.090637 7.5415983 10.956284 -3.1777415 -2.5702064 5.3836727 23.678862 12.151352 -9.828702 -0.30002654 -2.3333142 8.923183 6.992261 -29.801182 -3.696435 3.1459947 -18.09396 2.1265166 -8.8486395 -1.2441831 -19.27278 9.591272 6.3995085 -3.055338 6.572966 14.643326 20.312757 -8.327568 -18.706274 5.1953983 -2.259624 -12.616474 3.1656635 -0.4587803 0.7516039 13.650361 -9.475652 3.7326531 5.6341586 13.922812 -1.821621 6.0536284 -7.862794 -4.281602 14.837602 12.500516 -8.137398 -8.1136055 0.18899241 0.76768315 -10.21426 -0.98301566 10.723895 4.224656 -7.591977 0.8381345 0.628358 2.8578172 0.69296634 16.340181 5.490226 -4.966495 2.8891594 2.1191106 9.652345 1.2387208 4.020409 6.972312 -0.2025606 1.639928 5.3124466 6.032246 -2.2678099 -3.5309486 3.9802473 -6.090544 3.535883 0.0054792315 -8.941781 5.170186 0.81527203 -12.773565 6.125157 -2.8143435 4.6876826 -2.0343323 9.323082 -2.6851017 -0.019931711 13.024025 -8.963547 5.78102 -15.760125 9.069005 -4.9767804 3.6175506 -0.9739593 4.323019 1.8748157 2.934369 -5.5861063 -8.2193 5.126078 1.9817199 3.8726525 -7.4569674 -6.895087 -11.205754 -2.348005 6.1356673 0.94074947 -4.4196277 -3.9524217 5.579134 -0.0872049 0.05510634 -5.832382 11.509582 3.7507086 -1.1142046 0.72642547 2.222546 2.595008 -4.938659 6.9456778 -6.9848113 -3.6603348 -3.5489876 -2.8846369 -13.574102 -6.9819975 0.47075337 -0.49755955 10.37506 5.1063185 5.5559587 6.175085 -2.6995876 -6.5776443 -4.9702344 4.186178 6.2749715 -0.8431723 8.310911 -0.96401006 3.3294106 6.391471 -0.6778923 -15.735443 14.455727 -7.7746515 -2.7605925 8.031074 -1.3960587 -1.8733894 -1.7805371 13.995298 11.011348 11.171844 5.1525984 7.070761 3.3026228 -1.4576981 -8.3758545 3.4876828 5.5641365 2.7735252 2.4130275	Squalene is a triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration. It has a role as a human metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite.
10970945	-3.4744687 3.9542062 1.6271752 -3.9252095 -1.5579312 -13.42459 2.0068069 0.3438081 4.4929953 1.4699414 2.700714 -4.9536476 -2.8733494 0.8109538 0.6893391 -1.9240592 1.3697375 -5.860827 -14.004692 7.5010734 -6.76051 -9.8600235 -5.969764 -5.872709 -5.399949 0.20094961 4.0271497 5.7417517 -0.67092013 -5.838384 2.4437854 -3.3436441 1.1843965 7.878345 9.081044 3.615432 -2.6445663 6.1715293 1.2106866 3.990977 -4.926896 3.106662 -2.6401749 -1.0232711 -5.606845 -1.6663651 0.71186596 4.3090415 -1.2175945 12.423296 6.9035225 -0.21615392 4.906849 2.9235854 9.950678 -0.64463943 0.46501878 6.471201 -1.7848097 -2.8391519 1.8410999 -5.232344 4.612173 5.5191884 -7.0170965 3.2017443 6.300601 3.4046292 0.64426917 -2.8138754 0.6534816 5.4437923 -9.730488 0.8374455 -3.0418556 -3.4540443 -11.59489 4.093508 0.81926215 4.8931885 -8.445265 -4.684011 -4.743317 4.0944414 4.4881854 -4.609581 2.551572 3.980906 7.7513914 -0.6935003 -2.3895848 -0.5484048 -0.81890076 6.3461785 -2.0891728 0.03676945 5.148784 1.1768777 -2.5133069 -0.88438165 6.071819 -0.07216498 -7.822304 -2.027255 3.29437 -0.9581697 -4.098626 0.5310287 -0.8661547 5.0515056 -5.9189935 -1.1364248 -2.1351113 -0.00013710186 6.022272 -5.3685336 -0.85661846 6.1597824 4.7454867 6.396285 4.68857 1.4373885 -5.987765 -2.6438596 5.244727 -11.479662 13.610315 8.445246 -6.407476 4.895577 4.3690667 3.7080557 -10.797705 11.7675295 11.776687 0.92753625 0.0056004673 -1.8578087 14.753292 6.508727 -4.2730308 -1.6433015 1.4432604 4.7327895 14.378361 -9.709457 -4.4016724 9.846064 -8.070082 -0.3998002 3.6118445 0.7802868 -7.901475 4.6691976 1.8567024 1.037608 10.995064 5.6930265 12.467544 -4.1418715 -12.616171 0.079715274 -5.9584565 -3.70842 2.3492699 -4.2681856 17.468607 6.284361 -8.700525 0.033288367 2.752842 8.167534 5.286827 0.6402883 -2.4000115 -2.8629513 12.562966 11.492139 -6.324334 -6.5692625 -1.9321686 -0.06722352 -6.7149897 2.9609869 2.895048 0.34132355 -1.0257978 -2.0955286 3.4810915 2.190036 7.1519084 4.6926975 3.5191698 -0.23787723 0.5598579 2.1289053 3.371769 2.1395333 2.1346223 0.5863135 -2.3931508 -1.1586908 3.2622216 9.197345 1.0698723 -0.59930825 2.9004722 1.3109266 2.097 4.641897 1.8542168 -3.0154207 -3.8313112 -1.3733616 -1.4544858 6.174909 -4.4258256 0.016600557 4.9842577 -1.4669935 -1.0424119 1.8898842 -4.1128273 6.407217 -5.8517365 -3.407999 -5.7678657 4.416844 -1.6513251 5.7869496 0.89129555 3.3611546 -3.5939522 -0.6244147 0.6127364 1.1179088 5.216783 -0.47274616 -8.106945 -2.1606383 -0.4224233 2.0526826 0.24447642 -2.4774973 4.743405 -0.68785024 -0.16240183 -3.6600807 -4.4284997 -0.86796594 4.9417353 3.0131001 -2.819819 3.9665442 0.50997674 3.2036142 2.5854664 -6.7714725 -0.79140097 3.4428983 -2.0926385 -4.896738 -0.082515776 -0.85831183 1.2649568 -0.61791986 4.629105 4.672922 6.9967465 -3.8557603 0.84576166 -1.0735159 2.0176606 2.7633095 10.284117 5.577627 -1.236959 -2.6194851 2.1520064 3.1202297 -3.5405853 0.2545204 1.5224793 3.0922725 7.609688 -3.9354486 -2.5432107 -0.8885064 6.5637364 0.85371286 8.051102 -5.1334167 11.16854 -5.05239 -0.14667243 -11.789427 -3.1617827 -1.5206716 5.858858 2.818096	N-acetyl-D-muramoyl-L-alanine is an L-alanine derivative consisting of an N-acetyl-D-muramoyl group attached to L-alanine via an amide linkage. It is a glyco-amino acid and a L-alanine derivative. It is a conjugate acid of a N-acetyl-D-muramoyl-L-alaninate.
56927917	-2.328136 5.3476415 -2.8124828 0.093478166 -1.2550559 -5.2995186 0.10909572 5.4306245 1.773744 0.3177802 2.7055883 -6.4988017 1.4610568 10.435823 2.625297 -0.65469927 1.8774031 0.6910591 -12.226627 5.0014224 -8.013005 -5.0546546 -3.7059166 -5.581843 -3.9679327 0.11864181 -1.1468203 6.989356 -1.7587442 -2.2544184 -1.2742983 -2.0490496 4.989472 4.795829 5.470211 4.3313537 1.2309004 2.4762232 -1.3465315 -1.3416859 0.14692225 -1.4407512 -2.912428 -6.178506 -3.107744 -0.40118408 5.6706634 -0.32456976 0.85191673 1.9094294 6.5267634 -2.4785063 2.7785738 5.554042 2.121338 -3.8475392 -0.79592884 -4.179943 -4.9051194 -1.6006047 -4.0613303 1.4204472 2.6675994 2.844827 -1.7120693 2.8850307 -0.9248256 2.3303244 0.4254164 2.2090797 1.4521394 3.4377 -5.3260617 -1.3598881 -1.846328 -0.91818815 -4.128112 5.2541394 7.2435055 6.37776 0.12233028 -3.6752844 1.5249897 1.63775 -2.8065877 -2.2611384 3.6691334 0.7758373 6.4321237 -2.6604548 -2.2637937 -2.360744 0.8818375 -0.76161295 -1.1381195 3.506725 2.1370146 -1.3086265 -1.9228319 0.5204027 0.6757822 -1.2820172 -8.159606 -2.8537905 3.8078456 -2.0137572 2.6139274 -0.69872177 0.88953626 3.9129407 -3.7753677 -5.174255 -2.8075378 -0.5088158 6.142593 -2.0803263 3.0540187 -1.5226986 3.9723911 6.6676006 4.1871977 -0.74660677 -10.762377 -1.9523653 4.4462204 -4.940667 8.125298 3.6654704 -0.0035585016 5.118773 7.3014565 -1.3458123 -9.902069 2.8024013 10.94796 2.1371675 3.5660858 -2.6585648 7.172517 7.842436 -2.1200292 -2.3635283 -0.33059704 6.4330015 8.199506 -4.5295773 -1.1773187 5.263321 -7.2672515 1.4158015 4.765633 0.05507344 -18.027725 -0.20296922 -0.81285536 -0.6375587 9.116056 1.3749216 0.71514565 -5.8359785 -0.38314736 1.496898 -7.406232 -3.894225 4.447682 -6.6665545 7.7177353 3.4145856 -2.0034115 -2.2134402 -1.3137724 1.6120207 5.7759604 -5.1620865 3.1282265 -3.4648223 5.033121 1.3646749 0.21306138 1.071493 2.8235016 -1.6242135 -1.4605258 -2.0065513 6.689186 -4.2013087 -3.9140196 3.2134686 1.513648 -1.5672154 7.452921 4.4460998 0.015217543 -2.30569 -5.4927654 1.4402485 3.0273833 -2.9976578 -3.699256 -2.3151586 0.1316433 -7.495534 7.2993126 3.4617426 0.7704741 2.617862 -0.20870927 -2.3855052 5.2283688 4.1960907 -0.14610744 7.154729 1.5090822 2.8408782 5.939994 0.77499735 -1.2640101 5.456025 0.98990136 -1.2057396 0.21657881 -8.337968 -4.326942 0.23719548 -7.3535748 -3.2698982 2.8492448 -5.1652017 1.5919513 -4.9780436 0.18429142 5.35463 0.62436014 0.549329 -1.3256145 -2.5873072 1.8924927 0.008657411 2.965573 0.9005084 3.4571269 -6.57576 -3.133956 -0.8997386 2.7485442 -1.8037156 2.3827672 0.47753417 -1.061177 2.4465747 4.484681 3.3705468 4.6233463 3.3922815 -3.5898526 0.5550933 2.2442799 -8.667062 1.77281 -2.001387 -0.298718 -2.62459 -5.4509454 1.7843195 -5.7135468 1.174842 1.7176099 -0.7766993 2.0878415 -0.16458054 3.2856562 -0.28324622 0.35975465 4.7280264 8.5341425 -1.4836581 4.032029 0.5332278 -0.40734065 -3.6100397 -4.2276473 -6.841372 -8.001371 3.0174508 5.6644187 -5.6241083 -0.19190662 -0.5634724 5.02051 -0.7417983 1.0516003 -1.1464562 7.3478723 -6.7067447 0.7350586 -3.2818234 -1.1490185 1.6486089 3.4951599 2.0531936	CGP 78608(1+) is an organic cation that is the conjugate acid of CGP 78608, arising from protonation of the secondary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a CGP 78608 hydrochloride.
40579072	6.86088 5.1409593 -1.619805 -5.1149554 -5.3595243 -9.341886 -6.061419 0.43202266 0.98080343 10.189929 6.7798753 -8.954193 -1.4482579 9.7699375 1.6188941 0.33766413 6.963789 -3.4143097 -8.326354 6.670423 -11.309202 -10.143333 -11.054693 -4.345089 -10.4024 4.501244 2.201015 17.14896 -2.0974514 -7.661488 0.8219169 0.63863117 -2.5485349 7.0703497 12.743768 0.5615886 -3.0708923 5.404885 -7.7252326 3.7749634 -6.07504 0.03018856 11.931219 0.11576686 -2.804685 -3.936957 3.6698325 -1.4067645 -3.0896032 7.377402 7.9063854 -3.9731615 6.752269 -0.87358797 4.350397 5.355371 2.7635405 6.45421 -1.2097739 -0.12224524 5.9913936 -9.855564 -3.0233917 11.829506 -3.8201706 -1.4057592 3.3415308 4.378598 2.6876972 -3.9568167 -4.3507924 4.129922 -7.1956105 -1.4191353 2.7384326 -6.595872 -3.3612766 9.156743 3.191146 4.9199233 -4.629664 -2.0375712 -1.3337965 8.6661 4.106045 -9.051576 5.3261085 -2.9973123 14.188365 -5.0373144 3.9193225 -1.4146075 -3.4180298 2.3332245 -3.3395963 6.488001 -2.1251152 1.1382716 -5.244162 -0.36332667 1.4670811 -8.720707 -9.835659 0.19808963 4.018157 4.1689844 -8.935733 -7.515283 -6.345902 8.959526 -9.6918545 1.5272608 3.1340828 0.54272753 7.161026 -6.549894 0.17691594 -0.014437124 7.38112 9.561337 6.1563325 3.4305077 -4.469339 -2.2003322 7.126352 -12.35384 11.847356 7.4010053 -5.8800654 7.739093 7.956961 1.0447206 -10.722189 2.2134356 8.865337 2.1454074 5.992597 4.5162034 11.239571 5.8049808 -7.6797733 1.5412351 1.3641407 6.8332257 2.0899997 -8.039962 -5.7889323 5.829728 -5.344591 1.2863466 -4.2640443 -3.6978288 -7.7803106 2.878539 5.3167553 -3.3980737 7.149454 5.488203 7.3291373 -2.6350374 -8.524151 2.7757227 -6.670501 -7.219619 -11.337912 -4.2695923 8.49647 2.4196496 -5.8156095 -1.7417766 -1.5653166 5.9158373 0.31037626 2.881164 -2.9772172 -4.504772 1.6718113 11.447389 -4.7732573 -2.1255596 -0.62288177 7.6382337 -7.9242387 -0.081134915 6.875797 0.714888 -2.07161 0.2904234 4.3185854 6.602078 8.542055 10.269509 5.083959 -7.1277127 0.63980407 2.2729094 7.5284452 1.8928651 3.025897 3.332553 2.4136236 -0.29167625 8.353859 9.305426 4.6342072 4.7150674 4.1856813 -0.6103186 2.7152085 6.6188498 -0.5929614 -3.4017553 -6.4314036 -6.644399 1.7018055 3.7471411 -0.036669463 -4.445085 -0.40149522 -0.12215339 5.004608 -5.5822196 -5.3218956 1.1129559 -2.4635506 -7.761042 -5.130728 1.5184175 -2.5489268 8.285409 -0.5444257 -0.36942422 3.7475166 -2.4864206 4.635231 2.657897 6.1318293 0.28973776 0.25404721 -8.159891 -5.899196 -1.4194403 -3.2776885 1.4052753 -4.1894155 -0.023947328 -1.3470498 5.09826 -3.2921336 -5.700999 4.810257 2.2884345 -2.3353348 4.806162 -0.88077915 7.8041654 7.1621575 -5.1915064 0.84753263 3.316896 -5.685813 1.6645815 -4.8995037 -0.05242537 -4.7579317 -2.3495412 2.6249623 -2.7303507 6.7869115 -2.133559 -2.5801666 -2.9315643 -3.6084301 8.525053 9.336428 -2.0284615 -0.02539584 -2.3968112 -1.8146765 -8.348824 -10.842919 -2.9697337 -0.1896463 0.92639184 3.5541625 -7.9148917 -11.917593 -2.1476295 10.7963295 4.6901402 5.5236945 0.41711542 13.111067 -2.251679 -5.2611146 -13.512882 0.82663643 -3.3325436 3.0327888 5.401322	(25R)-3beta-hydroxycholest-5-en-26-oate is a 3beta-hydroxycholest-5-en-26-oate in which the stereocentre at position 25 has R-configuration. It is a conjugate base of a (25R)-3beta-hydroxycholest-5-en-26-oic acid.
24779513	5.6605167 9.291441 3.0215008 -6.781453 5.4847703 -7.162654 -4.370677 5.777549 -6.1826572 6.302627 12.171829 -8.763934 3.262093 3.8224547 0.93092203 -5.5663323 -1.0965871 7.0113354 -16.945786 1.9804609 -5.7355123 -6.7499294 -1.6608819 -12.643287 -8.6343155 8.883266 -0.508808 14.668442 -7.0843616 -9.713041 -0.12611994 -6.2747507 -3.8895848 6.4424944 13.301445 9.22463 -3.3569214 18.040524 -2.6213126 5.274524 -2.4884758 -9.680422 -4.233431 -4.7018676 -13.274337 3.5156927 1.6899686 1.0782878 -0.80713385 3.2798865 11.7147045 2.6852293 10.386046 3.774127 7.990234 -10.552702 0.6533222 -0.4891424 -1.8153619 -7.6045322 0.48940292 -13.612662 3.2877808 15.663098 6.381581 1.9846278 1.8737357 -4.2423882 6.8654757 -6.7006636 1.3584274 0.06934239 -7.440679 7.180283 -1.1475921 4.9438467 -7.32195 9.173885 4.107079 4.6260185 -6.5139737 -0.21208544 1.5174019 8.268819 0.2854108 -1.3301847 6.7381263 4.6332912 17.321552 -7.0292788 -0.092901856 5.213374 10.093816 -4.5243354 -3.7076015 1.4611566 4.8929276 -0.30579615 7.8362517 8.368276 7.820523 5.7327957 -5.2521815 -1.651973 -12.406355 4.860702 1.2557647 -2.0441768 7.2303042 13.483164 -9.442548 2.2950742 -14.737171 -3.0864844 4.8203654 5.627508 -6.5837336 4.807361 8.197314 10.364223 17.80842 2.1549542 -7.548125 1.0984119 7.2510486 -26.907703 13.816364 18.421604 -1.4383991 12.788661 13.203685 -9.860556 -6.751107 5.0427465 10.2575445 -1.65763 5.896615 2.0583196 18.010288 2.5644894 -7.5144153 2.0748935 1.3624797 5.6469207 16.471643 -19.41926 -2.3951237 16.00694 -12.435238 0.23995064 4.071627 -0.2050057 -14.910739 2.9492297 -5.3815875 6.170153 4.2515817 15.218895 20.382664 -2.4489753 -11.56963 7.4643803 -8.196258 -9.107221 12.870933 -0.4354082 6.215068 12.578973 -6.181395 9.997173 8.846395 14.631281 0.18791333 1.6006088 -2.4949095 -0.0632102 21.698929 4.896388 -10.181587 -13.059631 0.362137 3.958118 -7.259028 -4.6665874 9.496869 5.39642 -5.109574 1.4077693 5.007524 8.535295 5.4059486 18.83435 -2.0377097 -3.075827 0.89744776 2.787991 2.4907196 6.9009337 4.349042 2.8983383 -7.4979944 -0.90332246 4.1083817 2.268277 6.560377 -5.0634027 -0.24152872 -3.3900018 3.1990926 1.6500788 -5.761016 -0.63001114 4.0181375 -10.079794 -2.4605882 -0.88790625 -3.4501498 0.2368031 13.806517 -4.988258 -4.530733 8.25793 -5.55984 4.2390647 -21.320616 -0.76625687 -8.521052 -1.2368957 -3.4365506 7.053517 4.7345376 5.732735 -3.3296714 -7.5083823 4.4652333 -1.1051035 14.566493 -2.387093 -8.784893 -3.4799113 -1.40356 -1.734379 5.0595274 -6.144721 6.553405 5.19174 -0.4366678 -1.4993788 -2.7060552 11.260381 5.307234 3.0330453 2.1184952 2.2047749 2.4774623 -3.3911998 7.774864 -9.36693 -8.864682 -5.57505 5.3772984 -6.3420568 -1.6520333 -7.402123 10.894001 0.46603343 3.6854136 -7.220825 9.596138 -4.5271015 -6.10476 -2.1829493 3.1478112 0.6493049 4.64936 16.589981 -2.6260629 -6.494025 9.237556 -5.4821525 -3.0928836 -1.2210766 -7.027946 -0.8863837 11.462093 5.0238543 3.6152554 -4.0939107 6.9972005 6.0205016 9.591058 4.8436704 7.9785304 -3.9857283 8.213446 -7.3066263 -0.58679634 5.176967 4.287194 6.416574	1-[(1Z,9Z)-octadecadienyl]-sn-glycero-3-phosphocholine is a 1-(Z)-alk-1-enyl-sn-glycero-3-phosphocholine in which the alkenyl group is (1Z,9Z)-octadecadienyl. It has a role as a mouse metabolite and a human metabolite.
135886633	-2.4427104 8.777889 -4.7293167 -1.2577422 -0.07776266 -6.059925 -6.5631623 5.070223 -0.29518694 1.8559215 4.6838694 -8.173423 1.1485065 8.346547 1.5328817 -1.8639281 1.3927418 1.4691468 -12.132295 4.0785913 -6.4710727 -5.56919 -3.5984547 -6.4621167 -3.0988307 0.5883315 0.069909915 3.810551 -1.6919518 -5.5343885 0.10631448 -1.9415263 5.0031734 7.6206355 3.7979372 7.9306746 0.28464654 2.5365434 0.7918634 -0.4524079 -0.3263717 0.76565844 -2.787578 -5.2764134 -2.8005188 -0.24318354 5.225523 0.005203575 -1.4926679 2.8870714 6.931965 -1.5342481 2.6787477 5.7960844 0.29739487 -3.4528282 0.1255672 -5.181747 -5.088747 -1.0771043 0.28243846 0.51616293 0.13831703 0.5747225 -3.559541 0.84014314 2.5754263 7.4408464 -2.6420774 1.5961591 3.016729 1.5346992 -6.611738 -3.7877114 -2.4311392 -1.1286106 -4.695371 5.6401544 9.635639 7.4427958 0.3182795 -8.090214 2.058933 4.6189346 -0.4455896 -1.0415955 1.3569267 2.1945288 5.9437 -4.859616 -2.9802272 -3.237967 0.6821822 0.3791892 -1.8570464 4.2668157 2.2119474 -3.928311 -4.983387 1.3274668 -1.2024388 -4.8981457 -8.77257 -2.6031613 6.577789 -2.721018 3.0100555 -0.59214735 -0.11919549 3.7817488 -4.3584146 -3.5345702 -4.6384177 -3.3606215 9.2467785 -2.7534223 3.649411 -0.0030177683 3.5677798 8.360857 4.809777 -3.2088795 -10.56422 -3.7860298 8.174465 -3.74389 10.645529 4.39006 -0.46578795 5.442712 6.7555933 0.46745586 -10.446641 2.9928765 12.129734 2.3745196 1.0252005 -3.7017844 8.7271805 9.702398 0.31040275 -5.8494434 -0.88994503 7.7416844 7.976737 -3.7976148 -4.102621 6.6659584 -6.8775654 0.608201 7.076571 -0.19042028 -17.160955 -0.21714072 -1.8169367 -2.9881659 11.59601 1.0522989 1.0365179 -8.359949 -1.6537313 -1.3196106 -8.95637 -2.2111166 7.686036 -8.095897 9.094186 4.7598176 -3.0840847 -3.1893904 -2.3196504 -4.704532 7.9359293 -6.0628805 4.2858567 -1.6077174 5.520967 2.9767084 0.92625964 3.662971 3.8586195 -4.322608 -3.368537 -2.682036 6.345212 -3.9280787 -4.264883 4.2175426 2.7839684 -1.9885069 9.420427 1.8380426 -0.7708135 -2.1106687 -7.949268 0.8541364 2.2883205 -2.4723508 -0.6859231 -3.0066907 0.53081673 -9.2884245 2.8928242 6.0252967 0.13741693 3.7634704 3.0939367 -5.413024 7.276863 3.1824343 -0.11223093 10.633745 5.0379496 4.4110694 9.50525 1.6319051 0.25617087 3.9236984 -1.6180491 -2.2268403 2.498969 -13.121554 -7.9950743 -0.5117735 -9.911976 -2.2463171 6.4462667 -7.0191984 1.615973 -5.9683566 -3.104492 7.3476667 -0.28615233 -2.8509789 -0.6163848 0.32315522 1.8730584 0.11309491 6.479062 -0.269935 3.6683466 -8.407522 -5.571132 -0.15701115 0.08241311 -5.1307607 5.6353087 1.304938 -0.08441304 3.0816994 7.574189 3.2709877 4.2076488 3.7091048 -4.820451 1.0937805 5.080201 -7.8610487 1.8061703 -6.2266455 -1.1010969 -5.930204 -6.8590155 5.2176704 -8.413043 0.5370918 0.8677089 1.813773 2.4085104 2.6652503 2.0672588 3.729382 2.1791558 6.5860825 8.417371 -3.846062 6.212085 2.1122208 0.45696926 -2.1695251 -5.0218234 -5.918187 -1.011714 4.862892 6.3182206 -5.553671 -0.6000908 0.5112184 3.8436046 -3.5169013 1.9702214 -1.8230174 7.5055633 -3.7825496 1.1614825 -5.239229 2.393824 0.28212044 0.25491446 3.4871075	2-hydroxy-7,8-dihydropteroate is a member of the class of pteroates that is the conjugate base of 2-hydroxy-7,8-dihydropteroic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a member of pteroates and a hydroxybenzoate. It derives from a 7,8-dihydropteroate.
118796893	7.6593013 24.145704 9.661557 -28.36044 12.911573 -40.483215 -4.6296496 26.853807 -10.446668 16.194921 21.45441 -40.3199 -3.135377 -9.375723 -5.093003 -16.393753 -4.7413964 15.202263 -56.34554 11.39566 -31.949652 -31.966583 -10.774645 -56.86312 -18.589836 32.553936 5.464654 37.63619 -22.96248 -24.513906 7.023306 -19.736977 -1.4795414 29.908922 40.283123 23.348087 -24.624771 64.533745 -8.577775 28.323278 -22.04911 -31.040165 -5.8359857 -8.840263 -46.515083 -3.2252839 -10.9371605 16.652428 -4.4407988 42.90353 37.22354 13.146572 29.959925 22.77762 35.361153 -31.186201 5.070061 2.633418 -2.5348396 -15.699324 -4.678331 -50.280495 10.884074 57.56212 20.23993 6.1473904 0.10092412 -2.2125678 13.657272 -11.455822 -2.6664128 -2.4371924 -31.644957 32.25023 -8.362771 -1.245055 -19.447697 32.31524 3.0877657 9.778134 -38.56508 -14.694687 -3.2731173 27.53373 12.661082 -6.711166 26.702055 15.494847 57.2572 -25.056314 9.112724 25.15453 21.558268 -0.71349597 -0.4537573 -6.4891396 17.496231 -2.534594 21.99552 28.436152 33.211937 24.407318 -33.458195 -6.400242 -27.046757 20.383621 4.979237 8.394759 15.577647 45.390537 -28.958529 24.97859 -28.232985 -3.1926975 19.785397 -12.298792 -9.098659 18.48797 33.899708 42.083473 53.28058 19.54975 -46.66056 -5.8055053 20.190462 -69.73222 45.173893 51.799175 -4.0921097 30.771568 48.83436 -20.57293 -28.927376 34.923916 47.147213 -9.539984 25.79037 8.484076 66.91978 6.4012885 -31.981323 4.8522754 2.9781854 24.86645 64.52742 -66.564064 -25.005968 59.189938 -41.985455 9.19844 24.537094 3.0728335 -36.474747 14.696552 -22.701178 21.885065 43.15321 52.085224 73.880264 -6.0286207 -51.870815 9.325061 -35.976326 -29.932022 33.353176 -0.29289752 51.81577 41.780117 -29.715145 26.68593 23.280878 47.434666 2.7333338 1.3728135 -13.5411415 -5.519104 69.001175 31.408775 -51.75854 -56.471485 -2.2368288 6.836218 -27.940802 6.47857 32.700623 17.101284 -5.85591 -4.6330137 26.709927 35.257145 18.251587 57.900288 -8.550554 -0.47629416 -4.236708 12.517482 5.658417 27.491777 17.804592 6.48429 -31.880112 -8.719531 22.781467 26.081478 14.689092 -30.643827 2.808261 4.014687 4.139351 15.291846 -11.818351 -8.336624 14.120011 -35.866703 -5.837613 5.155085 -34.965553 -4.1466703 41.95256 -19.447472 -19.278912 21.24717 -20.427893 27.114418 -75.83846 -1.5575442 -30.326685 5.5843434 -25.168354 35.175354 -0.06499268 13.015577 -23.87375 -16.656551 1.5835629 2.396575 54.649803 0.108344465 -28.37854 0.6390046 -5.7527823 -12.954025 13.836778 -13.680747 25.145905 14.142076 8.232412 -20.375767 -18.541672 24.603031 26.637638 -1.2941389 -9.841079 14.214831 7.482058 -1.542607 21.739576 -44.980247 -30.707268 -9.538362 -1.0771713 -27.551764 1.1721343 -19.143856 28.926853 -5.315338 9.261597 -22.532019 38.54698 -16.696241 -18.769545 -14.019815 7.7689533 4.136375 19.78833 53.899452 -21.443537 -30.20932 33.851147 -12.099854 -17.125496 -10.936136 -12.997441 -7.6341534 41.623413 6.4339294 4.4052553 -8.071131 31.244919 19.190916 36.8445 0.2741121 36.719105 -5.2568274 15.7419815 -46.92795 18.083363 -3.1087267 24.838573 26.87443	Lipid A-F is a lipid A derivative, prepared from Campylobacter jejuni HS:19, in which each of its two glucosaminyl units is substituted on nitrogen by a 3-(2-hydroxytetracosanoyloxy)octadecanoyl unit.
71728411	3.7295911 8.087401 4.2804523 -11.554096 1.2703257 -8.040529 -5.7386813 7.886568 -8.182513 5.884859 10.064497 -11.1727915 2.904296 -5.0781913 -2.7871995 -6.279898 0.2988598 9.328362 -14.786407 -0.7210901 -6.890833 -4.058549 1.5385623 -18.442749 -3.8604407 9.5958805 0.7348465 13.629665 -9.046471 -9.066571 1.8350656 -8.5560465 -3.1023815 8.368223 11.985766 8.675622 -7.1595135 20.378204 -2.1027389 10.569582 -3.4175622 -12.750776 -1.4607954 -5.4538403 -15.228755 0.040443003 -3.7622273 6.4347553 -2.0154755 10.660475 11.428758 6.179961 9.076964 8.218147 6.917536 -10.80811 2.3224502 -1.9645209 -0.19132827 -4.899792 -2.9137735 -16.09815 1.3824153 19.276293 7.9125395 1.7434293 0.43991318 -2.2896795 7.459412 -3.2424502 -0.14350483 -1.4115177 -7.9443307 8.543297 -4.0224695 0.73702633 -3.368972 10.411368 3.069586 3.0065212 -10.268676 -2.1956882 0.37496978 11.090382 3.9671316 -0.09254515 5.2032857 5.7828603 19.206226 -10.41491 4.507835 8.759774 8.968219 -1.445083 0.6262739 -1.664105 3.6398497 -0.24875498 8.613776 9.594607 8.247139 5.948648 -8.037701 -1.6907876 -14.355305 7.4220886 2.4325895 1.0581455 5.020614 13.787538 -6.6030602 6.8380017 -13.27745 -3.3006222 1.2916226 0.34511006 -4.500343 6.7499685 9.4893265 13.384026 17.798145 4.6915636 -7.8817215 -1.5554986 7.0305066 -23.74835 12.060313 17.818354 1.7756977 11.428025 17.27756 -10.035667 -6.803547 7.6592517 12.315042 -3.377172 5.8039684 5.077946 21.105593 1.8681506 -10.821095 1.490978 0.19243687 6.9792233 17.163473 -24.14811 -7.300617 16.58774 -13.202477 2.4057918 4.0880237 0.43473995 -11.74206 4.1825895 -7.2534423 5.4305573 9.286459 16.347763 24.124243 -2.695879 -17.465351 3.578582 -8.315083 -11.519261 11.49434 1.0236201 10.25328 14.484364 -8.732608 12.105086 7.5289345 13.46299 -2.4431376 2.66818 -4.2508597 -0.70451117 21.39365 8.568273 -18.441156 -18.59578 2.0074286 1.910529 -7.8426986 2.946644 10.766232 6.6996593 -3.382811 1.7564675 7.901434 12.906352 3.3289666 20.650068 -2.9149892 -0.86038095 -0.1300037 1.741154 4.186788 10.832235 7.63306 3.3046737 -10.016605 -1.0102738 5.550694 6.068367 3.2261891 -10.593916 1.4502319 0.25017637 0.54081875 2.4315128 -7.5176945 -0.78942055 8.250984 -14.40644 0.70281076 -1.4749398 -9.368275 -4.2847266 14.959377 -5.1162086 -5.3732686 10.857475 -9.2146845 8.979961 -28.053343 4.491335 -8.316016 1.6639867 -10.041934 10.012757 2.9892266 3.6967013 -8.001307 -9.091103 2.43731 1.9247749 18.80308 -0.29406685 -8.58546 -0.28001416 -1.7940325 -3.7170403 5.281895 -3.9834447 4.677296 4.8425117 3.1167831 -2.9950414 -6.2077336 12.913757 10.159887 -1.4661994 -2.7022681 1.2631183 3.878882 -5.525663 10.587638 -11.379034 -9.9712105 -6.176321 3.3540156 -9.517412 -0.6772433 -6.71853 9.287492 0.008647844 1.0368519 -8.6845045 11.906115 -5.709884 -7.7952847 -5.77206 2.5851033 4.373186 2.296919 19.02619 -6.345366 -7.067638 11.383737 -6.145327 -8.590756 0.19143775 -4.989526 -3.167333 13.56817 7.5072794 3.06026 -4.739735 10.359116 8.783015 13.165725 3.8713706 10.655326 -1.3289024 6.7604074 -11.380178 7.9046392 -0.8242891 5.8170233 8.236235	1-lauroyl-2-oleoylglycerol is a 1,2-diglyceride with lauroyl and oleoyl as the two acyl groups. It is a 1,2-diglyceride and a dodecanoate ester. It derives from an oleic acid.
70789011	1.0690033 13.377441 1.8443303 1.056083 1.887054 -20.207226 0.6806785 7.6851544 13.249269 3.231115 4.4208417 -7.3879566 -6.1487637 13.577894 2.850104 -4.58747 4.7343464 -1.860307 -24.649162 11.552086 -10.547354 -14.487301 -11.913127 -5.257129 -10.589459 1.0219883 -0.6108083 8.923082 -2.336268 -8.650519 -0.6819479 -2.1030605 4.7071157 8.771964 16.718344 2.9150748 0.65825325 8.056295 -1.5293319 -1.9270974 -9.119439 5.498264 -0.91133547 -4.462516 -7.4677463 0.6093266 4.022449 3.0869966 -1.2989979 8.8347225 14.009244 -3.807604 8.812084 4.0932055 12.352557 -3.8841462 -4.951303 -1.2238811 -8.571209 -2.8369877 3.5650866 -4.7989364 1.8656709 5.76157 -4.525371 1.4614034 4.249678 5.9273295 3.6202555 -6.0123167 2.3528714 6.279774 -10.718603 4.9671063 -0.20244005 -3.5060248 -15.909065 10.79468 2.140001 4.5219336 -4.7336736 -10.077329 -0.67880315 0.63524854 -0.51103544 -1.4363619 12.604322 5.6081734 9.202312 -6.5970507 -1.6726183 -1.4432557 2.7276607 1.7645869 -6.53388 -1.3689872 11.104417 0.47622305 1.5896008 -2.5038345 6.3729362 2.693419 -14.832722 -1.5058833 7.027954 -0.3655073 3.1742554 -2.0441172 2.6470048 9.737618 -10.102791 -1.9722397 -0.27489918 -2.195771 16.388214 -3.6664648 -2.1250448 -2.1975884 12.019116 7.72467 12.585199 -1.0548375 -19.607325 -3.9566298 8.9179325 -18.354425 19.426836 10.970379 -4.223368 12.528408 4.625039 4.1445856 -14.03496 13.684598 24.155323 4.939527 11.679145 -0.006482415 14.904124 15.95951 -1.2476426 -2.806763 1.9152025 7.00702 23.420424 -6.868998 -3.9581802 19.250044 -13.14542 0.9915239 12.920058 3.4646869 -19.90099 -1.0631679 -0.75446045 5.484294 17.577675 10.61287 14.630997 -7.0789676 -11.52707 2.6792824 -15.808785 -3.2652972 5.914457 -8.515017 26.901068 6.4114995 -13.892494 -2.9135292 7.698602 9.615769 9.96951 -6.447252 -2.2145936 -3.9412162 14.951117 7.8355217 5.502245 3.9794967 -6.687475 1.7530395 -9.871684 -2.3847904 3.227272 -5.877535 1.4979422 -4.77508 2.5166242 -4.9994783 9.089818 7.1373 4.008722 2.8050268 -4.240709 6.729894 4.254002 -3.7450752 -4.824579 0.7721805 -5.2644224 -8.165641 6.5437803 13.771205 7.880645 5.2125273 0.04220429 -3.4836283 5.958549 9.983888 3.733246 -0.69673955 -5.3377657 0.90175724 -4.4373584 5.886963 -1.0608321 4.000278 7.1788325 -5.0562367 -4.2534394 -9.931849 -4.2761173 5.5667763 -5.8324084 -11.169307 -6.9644303 -2.7460032 2.894715 -3.2358785 0.3750319 6.56166 3.6841104 2.1365786 -4.706314 -2.7987456 12.201006 -2.2221875 -7.642585 -5.401891 0.26484275 -5.893387 -5.4764576 -3.8051765 9.717154 -0.4162731 3.075756 -4.0183244 -1.155734 -2.6534483 7.514782 5.4871116 -1.413345 3.6376724 3.0687916 9.714781 0.3942255 -14.932151 -6.0020604 2.014378 -5.1278663 -4.069574 -0.9454526 -0.28084058 1.0705802 -5.7485394 3.9265635 2.3859732 4.8322306 -1.6166487 3.2156024 2.9301374 4.072199 -1.7351134 16.097528 11.900423 2.6684885 -8.812505 3.4718325 5.7306085 1.7750521 -8.82905 -5.5206404 1.7511371 9.249312 -10.757175 -4.6557183 -7.5702496 9.706346 2.1092908 2.772646 -4.2295933 16.76729 -5.1065793 4.2975073 -11.168032 -3.9569073 -1.0271516 4.755257 6.86673	UDP-3-keto-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-3-keto-alpha-D-glucose It is a conjugate base of an UDP-3-keto-alpha-D-glucose.
49867276	-3.05226 16.280237 9.445825 0.6225035 2.3846457 -41.05403 3.8420634 -1.2831 25.703327 7.183004 -2.921972 -11.197697 -19.828657 16.593166 10.412126 -4.8848953 10.46754 -15.738375 -49.843178 22.775898 -10.872653 -29.110327 -21.506754 -10.145578 -20.40764 6.0307584 3.5333955 11.082146 3.8248544 -11.181379 3.537282 -1.9272807 7.0678015 17.43719 35.679825 -0.9053251 -9.311038 19.699255 4.422743 -0.4488467 -24.430109 6.4833236 -4.127264 3.1331527 -5.8003473 1.3424574 -1.479265 12.760235 -1.8006574 41.72074 13.499968 -5.6339226 18.950733 0.46684173 30.141111 1.5203643 -8.080017 17.74689 -7.0636644 -3.2482862 7.760581 -15.433634 0.3311897 11.325319 -10.717752 -1.8742393 6.6563582 8.880728 -3.118623 -17.177605 1.8950721 9.646424 -16.180601 10.328554 2.5216057 -12.045885 -31.397064 24.212309 -4.2870073 4.20993 -15.360718 -14.858181 -9.215327 4.5698695 8.994993 -2.4520936 19.473894 5.445127 14.073631 -8.331578 -1.538067 -2.7011309 -0.62856233 4.006892 -1.591542 -10.824939 17.424969 6.896423 0.31384307 -7.2127814 17.741665 -0.8708034 -27.092478 -0.47756088 19.701183 9.539925 0.8885473 4.7581263 4.3323994 7.052052 -13.263854 12.754778 10.538715 -5.537362 29.510317 -18.811298 -9.704517 8.456213 21.65541 14.9019 20.10772 5.775121 -25.052402 -7.6197057 10.130046 -39.63473 29.671507 15.24053 -25.474771 15.767476 -1.2290435 7.1268954 -20.89449 29.11403 44.020046 10.154275 12.767272 -6.0601773 27.201296 26.600342 -16.590439 1.4255002 8.767412 6.7060404 44.436234 -12.143295 -16.796265 30.812887 -24.922031 5.514845 20.712097 7.75381 -18.586145 6.4613705 -1.8054346 14.629229 35.92655 19.241215 37.64688 -8.918722 -34.690628 3.1648781 -15.470863 -1.2266037 11.796101 -4.737856 57.53852 13.739264 -18.068777 -0.40591323 16.13055 21.655924 16.03376 -6.6327643 -5.5596714 3.8658009 23.62597 21.844715 -4.9892864 -0.7629712 -22.37625 4.700729 -20.394129 -0.77402866 3.138217 -8.134133 8.863662 -18.225037 5.06408 -3.8273377 13.110807 10.833493 4.0459924 13.672402 1.8303175 16.307266 2.326822 2.2758281 3.6181912 3.747065 2.5439022 -2.2321775 11.080358 25.349133 11.581337 -2.4487789 -7.0251217 0.5567981 -1.1719177 16.817535 5.217641 -4.5103674 -17.073786 -8.174686 -11.483124 16.38201 -4.0500355 1.5554128 10.3354025 -14.809139 -5.2071304 -5.1485677 0.56642526 18.65873 -6.9120517 -20.823946 -20.011156 3.5888836 11.420516 6.6506352 2.037942 4.6728663 7.546487 4.957049 -6.1611323 1.718275 24.573988 -0.6733293 -26.579935 -12.235633 -8.8616 -6.0672283 -2.8592734 -2.2887745 18.33351 5.59246 2.166366 -15.114305 -3.9075413 -4.3321285 5.8013253 6.7946296 -13.404957 11.580754 15.5706415 19.111055 -0.9843181 -30.484476 -15.092954 7.7624726 -16.095457 -11.464133 6.0990067 -0.62749004 4.1582775 -9.155815 15.568586 8.232731 16.96038 -2.07843 1.3430662 2.9242604 1.0723584 0.24162978 30.926 30.732111 -1.3629391 -14.106136 14.341658 12.288415 4.0791507 -8.388433 2.4692159 -1.1587414 19.4994 -17.402657 -12.31334 -10.30977 23.883015 7.742372 6.21478 -10.623059 35.25049 -1.6618842 9.733889 -26.866135 -3.9640017 -8.30185 15.700482 7.917495	Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp is a mannopentaose comprised of alpha-D-mannose and beta-D-mannose residues linked (1->6), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues, while to the beta-D-mannose residue is (1->3)-linked a fourth alpha-D-mannose. It has a role as an epitope.
52931128	3.9548097 8.864342 4.398023 -16.446863 3.78143 -12.535196 -5.4399695 12.081794 -11.967003 6.087913 11.585257 -19.91304 0.4236614 -6.7399354 -4.6383243 -7.507211 -5.938184 9.157183 -19.830324 -0.59938216 -14.544016 -9.6472025 -0.19315696 -27.753048 -5.239455 17.136658 2.8609626 15.014996 -11.735809 -11.650017 3.8858202 -10.999232 -2.5588052 12.388058 13.422816 13.028567 -11.841567 28.10791 -6.986012 16.334627 -6.079425 -19.53051 -1.9331968 -3.9559681 -19.993227 -0.6581148 -6.1277695 8.581001 -1.9050943 16.09738 14.528149 8.487405 11.24072 11.21599 10.949047 -14.139499 6.3114944 -0.30291116 1.2479393 -6.3496494 -4.583275 -23.568123 6.3779397 25.554523 12.040687 1.3953304 -0.24217623 -2.8601952 2.9888844 -3.1569388 -1.2833351 -2.914116 -9.2492285 12.36496 -5.8611455 1.271318 -1.825463 10.506019 2.457963 3.3771908 -16.365843 -4.948752 1.628125 14.355292 6.1026754 -3.562719 9.784951 7.7437773 26.248564 -9.760423 5.3961225 10.95792 9.49955 -2.5145264 3.8417616 0.3545742 1.3470001 0.791529 8.505897 17.179895 12.190175 10.967267 -10.924619 -3.5597563 -15.306208 8.1817665 0.79457045 8.511718 6.7391443 17.984472 -10.794503 9.407694 -15.813709 -3.2204452 4.941376 -4.576413 -3.997828 9.390739 13.350601 20.416128 22.905628 10.187391 -17.877235 -1.008349 7.465747 -27.461693 14.318884 23.611885 1.570144 10.861779 24.107494 -11.4227295 -9.216019 9.855631 15.0268755 -6.622196 7.845149 4.770938 28.76187 -4.0552063 -15.167478 1.5268171 2.477459 11.495099 23.977676 -31.099564 -9.997172 21.416979 -16.20373 3.1058464 6.970194 -0.29898423 -14.2589245 7.6092944 -10.090782 7.3961535 13.3285 21.218544 29.011696 -0.8076454 -19.033718 3.518245 -12.271095 -16.138178 15.6089 3.8952181 14.778325 16.140862 -8.304032 15.429926 6.709392 20.45657 -2.564907 -0.19172277 -6.594749 -1.712384 30.083586 14.572754 -28.058887 -31.118818 1.8569044 2.0338001 -11.03565 4.955516 15.489917 9.171505 -2.7483027 0.6318686 13.615289 20.04192 5.659669 25.667192 -7.171427 -2.2427118 -0.7159734 3.9607453 1.133952 14.440557 10.147258 2.0215464 -12.72418 -1.5801718 7.7973404 7.089777 5.28118 -16.677908 0.7527612 1.4712367 1.3404108 1.5160897 -5.1719966 -2.8253164 10.244473 -16.72651 -1.1734037 0.6799943 -16.389416 -2.2774923 17.713577 -9.117208 -7.232114 11.452121 -8.7107315 10.06687 -36.583683 3.657054 -11.17326 1.5179987 -15.3215475 18.226574 -1.0586743 3.932513 -12.394613 -7.8319335 3.1439695 -1.4111228 21.484108 2.1782327 -9.644416 2.702207 -1.5230794 -7.268061 7.924224 -5.5352 10.818142 8.245881 3.91629 -6.8962727 -9.111884 15.678471 12.900384 -0.75473493 -2.1023576 7.741931 2.0207973 -7.166438 12.005822 -15.582348 -13.489698 -6.2298036 3.754656 -11.88791 -1.284716 -8.84642 11.170823 0.27053607 2.6859312 -12.41258 17.691862 -7.909538 -8.872057 -8.939607 -0.92367744 3.8392425 4.8106837 22.4351 -9.447367 -9.391901 14.607394 -7.871648 -10.596419 -2.3569982 -5.5659304 -3.0764422 20.944592 7.599586 1.5842007 0.5823508 14.403531 11.795815 17.131062 4.6360245 14.466367 -3.5359735 5.4303355 -17.923237 9.899624 -0.8641188 10.296681 11.080487	N-(2-hydroxyhexacosanyl)-(4R)-phytosphingosine is an N-(2-hydroxyhexacosanoyl)phytosphingosine in which the 4-hydroxy group on the phytosphingosine portion has R-configuration. It has a role as a Saccharomyces cerevisiae metabolite.
119058173	4.9973435 7.8236055 4.8657413 -9.857115 3.0023193 -9.179232 -1.4256439 9.655329 -6.504508 8.887067 11.471678 -8.493188 2.7691948 -4.987262 -0.8937719 -9.627856 1.5505131 3.7568285 -15.6446295 3.0776227 -13.203225 -11.601784 -4.662172 -19.521725 -7.604661 10.881251 7.0719748 12.630175 -10.379375 -9.378136 -2.1574037 -6.98381 0.24989198 13.92872 8.588386 10.790106 -1.5110824 18.403927 -3.6908402 13.490544 -6.995126 -8.725709 -0.6127149 -4.638474 -15.136899 0.6937463 2.573256 1.3067479 -4.220666 7.444391 14.18105 4.580064 9.5989275 8.539843 11.032115 -5.9498587 5.814292 -0.6530117 -0.5478178 -6.8899693 2.2225876 -13.276396 5.639475 15.297568 5.266156 -0.68443185 3.6577063 -0.6429498 3.7569325 -0.34394306 -0.5371801 3.7592595 -10.95076 7.6683893 -1.9401952 0.34161708 -6.6762023 2.591677 3.3272202 2.132504 -9.728815 -6.665784 -1.8999076 7.8077345 4.909665 -2.9484644 4.8703375 6.401631 14.755787 -4.8871603 -0.03794824 6.7972717 6.6466627 4.032807 -1.4839306 0.2890523 7.7551584 -0.07495071 6.580623 9.494578 7.911117 8.737571 -4.16922 -1.6507021 -10.579213 2.5102 -1.7600491 1.1783715 6.459838 16.83256 -12.097894 0.17080867 -12.371071 -0.7328513 3.2593427 0.28089616 -1.9427991 2.2117183 5.344911 12.244957 14.1740265 1.1280117 -11.690569 -1.8399159 4.9254966 -18.402683 13.189207 13.191584 1.6062729 13.597457 15.814595 -7.226988 -8.536309 9.260125 10.316974 -2.2655137 4.496021 3.37021 20.898281 3.4521492 -6.5871696 -1.8548336 1.8224803 11.63116 17.56731 -22.672907 -5.6275973 15.825698 -12.811798 2.8988538 6.141385 -0.17569733 -9.893515 4.6677446 -7.058843 3.5240602 9.014064 14.922676 19.143633 -5.2585053 -13.897806 3.5322115 -9.858963 -11.638731 9.819352 -1.925115 9.833839 12.337123 -13.389058 5.214895 4.3843384 14.296534 0.43553114 -0.083400324 -1.2204533 -4.437604 22.355303 11.238829 -13.420299 -15.743537 5.712649 -0.97415996 -7.630176 2.998589 8.804673 5.3398576 -4.085857 0.35367888 6.6181645 9.935849 5.1666164 16.496992 -0.81380326 -2.5952 -3.2822857 3.2994914 3.9574778 6.517245 3.5397334 0.3708682 -11.750058 -6.0125933 6.5414605 9.144012 -1.8725348 -5.484697 2.6166687 2.4244573 5.2510266 4.715295 -1.9873598 0.54542303 5.323761 -9.189225 2.7281935 2.379877 -11.727399 0.7480919 12.773106 -0.0002450347 -2.43066 8.169015 -7.6904187 7.1875124 -21.067831 -0.87060624 -4.363478 4.3054085 -6.872141 6.364983 -0.5969043 6.640604 -9.669758 -7.7327967 2.4798412 1.6274828 14.982434 -1.6354685 -1.4440862 0.51761436 4.594563 2.1370292 4.0473523 -5.643437 7.236615 1.7069784 4.4159083 -3.712361 -5.4154143 6.9808073 12.388766 1.9682907 0.24708925 1.2896852 -3.0429335 -1.655106 10.038118 -10.274952 -5.1050615 -5.2094564 3.3593373 -8.68339 -3.7698262 -7.372221 7.4962626 -0.57626927 5.2043114 -3.9213645 13.389648 -7.6278734 -4.368262 -1.8300997 8.628436 5.073385 6.9381766 8.107823 -6.5218825 -7.5250864 5.0339174 -3.681069 -5.894762 -1.5248848 -7.2037597 -1.2848918 13.658608 2.9626427 1.1043023 -0.61306554 9.408793 3.7642717 16.449795 2.705657 10.176675 -0.7458449 3.3642342 -14.157647 5.4929504 5.300709 8.349989 7.443491	S-hexadecanoyl-4'-phosphopantetheine(2-) is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-hexadecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-hexadecanoyl-4'-phosphopantetheine.
86278114	0.59239626 2.7222712 -1.0390242 0.33403668 -2.3241205 -1.5191665 -1.9002707 -2.1634326 -1.3834448 1.2888858 1.4404008 -1.1830847 1.3270065 1.2642629 -0.19850811 1.4448817 3.2224748 0.19089776 -4.750388 4.2756896 -2.82778 -1.2949573 -1.142478 -3.5766902 -3.4498737 1.4686575 -0.83380264 3.3598552 -0.3793494 -2.3913555 -1.1448041 -0.46026516 1.3207177 5.7971315 4.341721 -0.30771255 -1.6083167 2.146216 1.1283938 0.32522503 -1.3332344 0.8549166 0.8640125 -0.28593266 -0.790553 -2.0676954 0.76716185 -0.7277889 -0.6299672 2.1571388 2.92044 -1.7100705 1.6100585 1.68056 3.126717 1.2379532 -0.039312392 -0.19745946 -2.3353956 0.13952348 -1.429841 -1.624467 -0.1832937 6.943842 -1.4784231 0.1892091 -0.003127724 2.1238766 0.25333863 -0.6594682 -0.64632195 4.5629787 -3.621338 -1.7596153 -0.20116162 -1.8459127 -3.617147 2.4865406 1.5801269 2.6304321 -2.3115463 -0.5787139 -0.11301468 4.07805 1.0710319 -2.364561 0.43795404 0.8086657 5.323702 -1.5679424 -0.312716 0.8081497 -0.24533592 3.2921646 -1.9441253 1.9470798 0.06668305 -1.5151677 0.33382958 -0.8811859 2.9581866 -1.7559686 -2.400946 -0.63830984 2.272248 -0.27915156 0.23301944 -1.1210209 -3.127819 5.792677 -0.46678102 -1.4337125 -2.0592048 0.10650446 1.3387476 -2.7433386 0.3404866 1.4464959 2.575997 1.1370697 0.38616356 -0.18524417 -3.1157172 -2.3844042 3.3482091 -5.229474 6.451254 1.594777 0.5095129 3.6461391 3.793833 -1.5041434 -5.6057854 5.9207115 5.4922633 2.0882182 1.5904497 0.8030636 4.2888775 3.3522747 -1.1679939 0.12804586 0.09696734 2.8208704 4.728877 -3.3977942 -2.4448552 4.479477 -2.2157943 1.9771634 -1.0582767 1.5668916 -3.5992823 0.4460613 -0.06762717 -0.7997285 4.006919 2.3209713 2.5719423 -3.7624993 -5.358455 0.297644 -3.7074215 -0.30516502 -1.2401724 -3.423128 7.241861 4.7501535 -4.236164 0.67823845 -1.2937474 1.6908478 1.7173648 0.81463253 0.7198256 -1.7645541 2.9371517 3.3640344 -0.76351726 -0.130259 0.6591575 0.6261381 -1.997839 -0.30113694 2.9169865 -1.2337017 -2.8904068 0.5817228 1.4875065 0.5866134 3.8717632 3.768135 1.2341586 -2.1051638 -0.30506274 0.3517356 2.6464384 -0.728542 1.4579264 0.63476413 0.2434101 -1.8636464 2.1909592 3.216225 -0.15024619 0.100062445 -0.019554123 0.6414677 -0.40451497 2.1262949 -0.5755739 1.3273203 1.8908535 -1.2744778 4.712441 3.3692212 -1.9058478 -0.6914364 0.14365777 1.805504 2.0072613 -2.3568463 -1.2471238 0.57215226 -5.948953 -1.3657794 -1.3641757 -1.9717642 -0.54749244 0.82456243 2.2217524 2.406794 0.6294102 -1.5600919 0.6814451 2.6685078 2.164003 1.315271 -0.77166283 -0.2940134 1.6953144 -2.4600465 -0.40825623 1.1269499 -2.2502408 -2.7738526 3.1207104 -0.1150304 -2.07533 -0.8371062 2.382763 0.5420861 0.18857585 0.71600527 0.09257422 1.5589162 2.7369967 -4.9134793 0.32996482 -0.054165334 -1.6771498 0.2539414 -4.3599586 -2.2892532 -2.1298265 -1.4790119 1.3351611 -0.34046435 4.4460335 0.4242551 -0.5292829 -1.5480543 1.525411 3.337637 4.130802 -2.1965811 0.012787744 -1.0340164 -0.7044102 -2.5909827 -3.533032 -2.6963727 -2.876207 2.0812604 2.3183312 -1.289146 -0.8648655 -1.0231214 2.3882153 0.63256794 3.2202055 -1.5009334 4.647335 -1.8171847 1.6184978 -3.2959864 1.1817073 -0.06312536 1.5812224 1.134519	Ethyl 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylate is a pyrimidinecarboxylate ester that is the ethyl ester of 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylic acid. It is an amino acid ester, an aliphatic sulfide, an aminal and a pyrimidinecarboxylate ester.
86289770	1.4493289 3.3138359 0.9953839 -2.621 -0.8667217 -7.2379475 -1.8381575 1.0666475 1.6526592 3.4608672 2.8259392 -2.6678143 -1.7423201 3.182285 1.8517828 0.25955397 4.1000896 -0.51552373 -12.109917 4.6395144 -3.2440445 -7.686966 -3.1708496 -6.1084332 -5.3756714 2.4584417 1.3053678 8.106849 -1.4650109 -3.9353623 0.40146002 -1.5745733 0.36375275 5.012532 10.025579 2.9146786 -1.677378 7.129417 -1.2842712 1.2532607 -4.4299755 -0.4354711 0.4096189 -0.29657003 -2.9598384 0.2696896 -0.056529157 1.0852375 -0.3044977 7.3508825 4.270014 -1.003977 4.344434 0.48710623 5.009535 -0.6664243 -1.7520857 4.2148376 -0.38609302 -1.4360486 0.8792647 -3.9624894 0.14475738 6.992018 -1.1692593 -0.747329 1.6748698 1.8273453 2.3036551 -5.19982 1.4746319 2.2046342 -6.1883316 2.8452036 -0.37617534 -1.9785285 -7.680434 6.9583855 1.8134284 3.237969 -6.604286 -3.0760834 -0.27689764 3.8459694 2.5074558 -2.7566292 0.59619695 0.10313509 6.581554 -3.5179777 -0.1412542 0.97617185 2.792488 0.57512474 -1.7271032 -1.5259327 2.0520885 -1.2671589 0.8129457 -0.5436709 4.62845 -0.4505244 -5.2978745 -1.7825389 2.1056123 3.9677138 -1.8857973 -1.2533401 0.813746 5.030852 -4.33698 1.4186594 -1.8493849 -1.8876436 5.8759065 -3.8569503 -2.6718223 4.4334784 5.221649 5.1786222 6.1930046 1.172061 -3.2424052 -2.0826645 3.8689826 -12.300762 8.10334 5.748497 -6.5664024 4.7044334 2.3432558 -1.7524178 -7.8241234 6.5466647 9.057665 1.1790869 3.1812274 -0.10036942 8.778579 6.4848843 -3.5402646 0.59656286 0.0724875 2.7004757 8.802096 -7.4664607 -5.397744 9.330975 -6.698442 0.8800485 2.4834213 1.4218895 -5.0312977 1.3616806 -1.0400126 2.740674 7.0730414 5.9371204 10.429093 -3.6289637 -10.33004 1.424315 -3.385163 -1.948933 2.7235634 -0.75477535 10.2422 7.289165 -5.6246104 1.1992341 3.8318076 7.068168 1.5467138 0.23326361 -1.831175 -0.053940542 8.68875 5.492448 -3.8886828 -2.7472107 -1.6782987 -0.108992636 -6.5383782 0.50896204 2.9270458 0.31919876 -1.5570092 -2.9085264 1.3253644 1.7350203 4.1031075 6.340948 1.5123317 0.220514 1.3082663 3.954496 3.13749 1.484028 3.0258029 2.1498415 -1.3784966 0.74064755 3.4744172 5.663612 2.1619065 -2.354619 -0.23917075 -1.5291901 0.108931504 1.8597479 -0.058640584 -0.43961844 -1.379937 -4.9837303 0.35968342 2.341071 -0.72439325 -2.198486 2.4754574 -2.748537 -1.2377014 2.5907776 -3.0098224 4.4555464 -6.3971667 -1.2956096 -5.7386513 1.7136223 0.60232997 2.351356 1.6444944 1.6658839 0.14583628 -0.79387903 -1.4429075 -0.21440056 6.7932196 -0.83554685 -6.8387976 -4.1231666 -2.0978405 -1.1309401 -0.46849656 -0.2399912 3.4500184 1.5419827 0.30866548 -1.6198721 -2.0160854 0.57236755 4.3293633 1.3114401 -2.0702965 2.8124492 2.342979 1.0016303 4.1805124 -6.811166 -3.4901087 -0.48015794 -2.7851958 -3.2796721 -1.4175713 -1.8464419 1.1676071 -0.90397567 4.492199 -1.0290126 4.7317076 -1.6460564 -1.8162296 -0.6843179 1.3315451 0.43617633 4.5234046 7.2274203 -1.4637316 -3.4250512 2.2029407 0.25459635 -2.7305508 -0.16866297 0.65142715 -0.13151568 3.214781 -2.5502682 -2.0197785 -2.792303 5.9846897 3.1346767 2.0476563 -2.8884563 7.4322042 -1.3350949 1.4182935 -6.596786 0.6991786 -1.1320676 3.21566 3.5201929	Oscr#7 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-7-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-7-hydroxyhept-2-enoic acid. It is a conjugate acid of an oscr#7(1-).
9797928	-2.27414 3.1744585 -4.135047 -3.0728722 -1.6958938 -6.8692493 -5.147232 3.6577723 2.2569082 -0.17285648 8.36285 -10.51996 0.45141226 14.678703 7.0209312 -2.0221722 7.5369177 1.8439391 -13.8183975 4.171101 -3.0272875 -8.075651 1.6964645 -5.1108027 3.093114 -1.1813653 -1.2316937 9.079436 -3.7966003 -4.4952383 -1.356247 -0.6197842 4.7512107 5.1569963 1.3639657 5.573536 -0.2924432 1.967639 2.2688835 -2.5961738 0.34062046 0.2719825 -1.8366685 -10.345821 3.0750341 -1.738634 9.472375 -4.676004 3.1136093 7.8853655 7.3156757 -0.7663276 2.7645416 6.7512584 -2.1910834 3.1326544 -7.6137056 -6.1359863 -2.8854587 -1.3533288 -4.006788 -2.1320717 -3.202119 0.26645038 -2.985885 -1.1634188 2.4747806 6.541409 -3.1617124 7.207173 5.8893213 -2.1492345 -0.9369548 -1.1291482 -3.249825 -6.3416004 -8.754851 12.817658 11.810504 11.630029 0.2140412 -5.603598 0.73405445 1.9518034 0.6364065 -0.2390922 -0.73755085 -3.897595 10.43993 -5.8399563 -1.8751571 -5.911439 -2.0697076 -0.32767868 1.370169 2.2103362 2.8446558 1.5532799 -5.126936 1.1257063 -1.7887158 -10.066574 -9.745823 -1.4992718 7.6040373 0.23021182 -0.35742253 -3.988445 1.854822 -2.477594 -5.861639 -2.1362803 -1.8991311 -0.5393838 8.378321 -3.4963224 0.7712617 -3.5794952 4.1704173 9.217116 6.5703373 -0.22656979 -6.845483 -4.463455 9.347024 -6.550133 7.40019 4.987851 -5.0429897 2.818125 3.9176297 1.4713138 -9.333964 -0.7891588 13.6777935 6.8480744 -0.8363179 -3.47919 4.4813666 12.470681 -5.053744 -4.305569 -4.758686 6.203895 10.715776 -5.5196433 -3.181772 0.31415468 -7.6733513 -0.655064 10.245268 -3.56292 -18.776196 3.578676 -3.594933 1.2976923 7.614508 1.5429856 -3.2593663 -9.112623 -1.8517935 2.1741393 -3.396993 -3.0128448 10.552709 -5.3512406 11.534966 5.078784 -2.3675795 -6.2987003 -1.0032513 2.2195287 6.7412705 -3.7447405 0.29086557 -1.2649739 5.242963 1.0218067 -2.0707386 6.2969103 4.479585 -2.6107116 -9.826003 -4.84516 2.4254875 -3.399562 -7.9643908 7.1663685 0.23597544 0.9415837 4.1390443 0.8084197 1.1567531 0.88555026 -9.063512 -2.608291 3.8082678 -3.9773288 -2.4292347 -1.9978911 1.2656286 -10.404417 1.5534756 3.889643 -1.7873306 1.3672684 -1.1205521 -5.0204105 5.445144 1.0421265 -0.8511543 9.994904 0.8002452 1.7964752 4.044058 0.6634151 0.3418058 6.338908 -1.8831884 -3.503722 0.80651975 -9.574976 -5.108659 -2.0808096 -6.068963 -2.6119342 9.189487 -5.70797 3.206872 -8.402786 5.546161 11.215012 4.681491 -3.6399198 -4.353479 -0.949654 -1.9464778 0.9306618 2.0206265 -4.193346 -0.37426728 -9.472018 -8.739965 -0.043783195 2.2166998 -4.0587454 5.6485248 -0.18860927 -2.9265285 -0.37644523 2.9638176 7.155296 4.4696264 -0.22183856 -3.5788999 -1.4876118 4.065516 -5.583191 2.7483332 -8.463126 1.45607 -8.061894 -6.774289 5.68277 -8.003794 1.1317003 1.4344279 1.0498711 0.5397246 5.489082 4.9311395 -2.8481739 -0.1198737 13.662071 10.486108 -1.6402307 5.877138 5.4200354 2.6541703 -2.9594357 -12.114678 -8.021415 -5.85581 8.105934 8.107819 -6.641047 2.067558 0.44818962 9.922564 2.6588478 -0.78935784 0.71469533 8.281596 -2.5357873 2.6029844 -5.881931 4.6391134 -1.9685155 2.0785077 6.0173836	Topopyrone D is a naphthochromene that is 4H-naphtho[2,3-g]chromene-4,6,11-trione substituted by hydroxy groups at positions 5, 7 and 9 and a methyl group at position 2. It is isolated from fungal strains Phoma and Penicillium and acts as an inhibitor of the enzyme topoisomerase I. It has a role as an antimicrobial agent, an antineoplastic agent, an antiviral agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a Penicillium metabolite. It is a naphthochromene, a member of phenols and a member of p-quinones.
53355907	-0.839337 3.5448935 -1.5824184 -1.5926013 -0.3320367 -2.2425454 -2.725074 2.7580175 -1.0614486 -0.002024293 2.7968493 -5.017083 1.626042 5.3895783 0.42177266 -1.1648144 0.45620388 0.650442 -6.7207403 1.8378673 -3.4506397 -2.7799826 0.02970612 -4.1669188 -1.04267 -0.19936858 0.0567741 4.221333 -2.12485 -3.4825265 -0.008333221 -1.7745638 1.2990471 3.6470397 2.3505397 4.493893 0.6029897 1.989681 -1.2285037 0.7015556 0.058481082 -0.15257518 0.34498847 -3.4414747 -2.480688 -0.6275367 2.5994935 0.20995505 0.91829264 2.902773 3.689456 -0.029427622 0.8553953 2.438101 -0.3325053 -2.1947224 0.7618237 -2.975906 -1.3540199 -0.26311815 -1.9791168 -1.1112808 1.3329369 2.9403727 -0.33968824 1.104311 -0.36439988 1.1286464 -0.07462135 0.34689644 1.1079571 1.835808 -2.1434875 -0.1652808 -1.2935171 0.046277285 -2.1566133 3.4390619 3.5928614 3.9605844 -0.42251608 -1.8481017 2.1934526 1.9822063 -1.0079484 -1.8142725 2.1550117 -0.02027367 4.780777 -2.255419 -1.0564688 -1.3301988 0.96776825 0.570052 0.535581 2.631727 -0.13517186 0.54342633 -1.4304285 0.70930696 -0.7523047 -1.2044117 -3.9083555 -1.8555785 1.3280737 0.6333847 0.30202216 -0.8139169 -0.19462241 2.2216752 -2.5059223 -3.3712997 -3.272522 -1.8794557 3.224966 -1.4561551 1.8337858 1.2512629 1.6366463 3.454338 2.079979 0.24129735 -4.1394978 -1.7319708 2.846609 -3.8077369 4.6722436 3.197337 0.32658166 2.6630306 4.7882075 0.061184958 -5.3693624 1.3837513 4.872944 0.427871 -0.32753065 0.065266825 4.505742 3.775069 -1.5702511 -1.4716498 -0.949757 3.0360363 5.0500693 -4.1325974 -0.74961394 2.0962791 -3.343546 1.175552 1.6748798 -0.39558005 -9.302858 1.1911376 -0.029612884 -1.0862936 3.398334 1.5775198 1.5701547 -3.8481004 -1.195509 0.74593824 -3.266419 -3.279839 2.8018274 -1.772764 4.3800073 2.6208668 -1.7425121 -0.13847 -0.4822673 2.111144 1.9692674 -1.2510517 -0.08064668 -1.3017142 4.0942564 1.9769273 -1.9471452 -1.6377976 2.4685004 -0.74952465 -2.8355956 0.28604788 3.3979754 -1.04405 -3.1378117 1.5557387 0.9498048 0.514835 3.5456228 2.894517 -0.76247555 -1.7443258 -1.6588024 -0.091013916 1.3912022 -0.9762516 -0.49942166 -0.685954 0.16336107 -3.1819193 1.9248714 1.6298398 0.911773 1.3546741 0.058894865 -2.042852 3.4304836 1.4514575 0.2805648 2.8862593 1.5986662 0.9899372 1.930031 0.8893879 -1.1256771 1.8043088 0.19967064 -1.9828386 0.022181861 -3.4555218 -3.0937111 -0.078181975 -5.9884205 -0.32227206 1.369495 -1.6233866 -0.23491423 -1.8937836 1.0613141 3.9986448 0.38650355 -2.1347618 0.24854797 -1.2403017 1.4845511 0.20274891 0.3070624 -0.42349833 0.6655597 -2.4927619 -0.51461196 -0.31269723 1.3511302 -1.0751637 1.5510352 0.12186864 -2.1971753 1.8560131 2.9606917 2.0814843 1.4819293 0.9800686 -1.6696523 -0.5445826 2.5179703 -2.4210851 -0.30893824 -1.6795083 0.353575 -1.3932928 -3.6731641 0.7756909 -2.5401256 1.6509728 0.62188536 -0.9125474 1.8006862 0.58584285 1.8157446 -1.8561163 -0.8622163 2.6997046 4.1513076 -1.0199046 1.8587843 1.5670475 1.1878853 -1.3883742 -4.143741 -2.9272277 -2.556462 3.1838892 3.515317 -1.1084259 -0.12188541 -0.14349848 3.5477076 0.34825245 0.97538394 1.173934 5.107785 -3.7697287 -0.19378996 -4.0986123 0.1824303 0.4424481 0.26680514 2.0141726	Chrysogedone A is a pyridone that is pyridin-2(1H)-one substituted by a methyl group at position 6 and a 1-hydroxybutyl group at position 5. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite. It is a pyridone and a secondary alcohol.
45485025	0.35962754 10.1627865 -6.75305 -7.850881 6.3826714 -15.686894 -13.52193 6.8497252 -12.986376 11.774195 13.509206 -18.01958 5.2083187 -1.4292307 3.611806 -6.451123 4.1122217 -0.7993518 -20.519096 6.983164 -8.089745 -4.9417896 -4.079559 -16.863726 -1.3744506 5.421812 3.9599543 14.930424 -9.474958 -10.290194 -0.6426754 -2.952811 2.5555449 9.98669 4.887796 3.3829107 -3.6368222 8.722153 2.1261675 6.933265 -8.697537 0.2208479 -2.005476 -3.340317 -8.876164 -6.903569 3.465704 -4.870662 -5.321701 7.98546 8.972831 2.600788 3.9048607 5.3817263 3.0773535 -2.515162 -6.1367083 -3.1178203 -4.2404833 -4.866046 0.10648802 -3.1391659 2.260803 5.5990863 -0.792514 3.3049827 4.7348876 4.5265527 -1.9196782 2.16755 6.4256186 3.8623104 -10.400784 3.7365816 -4.377126 -6.0155077 -10.102029 7.8243146 9.729229 14.088986 -5.509275 -9.441955 -8.174973 8.885398 2.4707322 -5.41922 -1.7665666 -0.16179001 16.03228 -5.0528774 -1.2587315 -0.92283964 -2.5702398 5.1431184 -2.1983697 -3.2972174 0.58498865 -5.927637 -4.8153787 5.4395905 4.9967995 -1.2071915 -11.187393 -1.8266529 5.9421406 1.602846 2.7652068 -5.952047 2.8043232 7.552975 -9.541885 0.6001257 -9.72768 -1.4240992 12.5694065 -8.448469 5.0691576 2.8375359 1.5741366 12.812416 6.9758124 -2.6684315 -7.0705857 -1.7399119 8.530125 -14.50969 12.199589 14.439541 0.91711247 7.1925006 13.378084 -3.599819 -8.14226 7.6832438 8.390996 -1.7667513 -2.6740491 -3.4175534 12.997422 6.780218 -2.0189543 -3.5433214 4.6975203 8.061019 16.968092 -15.687687 -6.458097 11.910241 -16.408022 0.9190104 10.944304 -2.436532 -7.742118 3.067478 -3.2240574 1.0106434 10.456768 6.8416834 9.324261 -9.786746 -11.639483 -1.1812925 -3.5439568 -8.092158 13.87944 -4.2157617 17.845615 10.306699 -7.7579927 -5.6241364 -5.626218 5.7829924 6.722907 0.34404776 2.7967417 -5.9977283 12.265342 5.695924 -14.629325 -10.156687 9.338573 -2.461176 -12.703642 -5.0441313 9.0727215 3.8682022 -7.452279 -4.0101643 3.8005416 6.454139 15.19791 6.1705613 0.6403391 0.43736413 -12.225891 3.7129395 9.762231 1.9348029 5.368548 -0.63647246 -4.0194483 -15.735071 3.088459 8.434288 0.5174254 -5.388869 2.1815543 1.6606395 9.336235 5.052556 -4.113732 8.29975 6.8082123 -8.808653 7.3083625 4.7637205 -5.6738763 -0.987017 3.3134418 -2.9562607 3.5568173 -6.239322 -10.84678 1.983492 -16.229826 3.920867 0.092727914 -5.4156013 -6.9691467 3.6398377 -0.18848392 8.2251 -5.200302 -4.1652055 -2.8580103 5.385366 3.5322046 -0.99885243 0.65222347 -3.697482 3.6612787 -4.767369 -2.9256306 0.86061823 -0.10446106 -3.6914973 5.411623 -2.0634174 -2.768356 8.661989 10.885909 5.5023875 -0.6762409 6.5160213 -4.01783 4.351732 8.856473 -12.84407 -2.208282 -8.692245 2.47779 -11.258712 -6.90021 -2.652686 -3.7050717 0.38047433 1.859856 7.068301 6.664701 1.9276696 -7.4843655 -3.248383 5.244919 9.492188 6.971713 -1.6002253 1.8581879 6.091204 4.108527 0.6930234 -12.238445 -10.235097 -4.5302544 3.382144 10.797108 -4.679155 4.942438 -1.4067515 7.288777 -0.50632775 6.64894 -2.0892067 7.6736364 0.8519108 4.2706985 -10.662599 7.992397 0.5680959 5.8509965 10.136676	Hordatine A is a member of the calss of benzofurans that is a homodimer of para-coumarylagmatine where a hydroxy group of one molecule has reacted across the other molecule's ethene double bond to combine the two molecules and form a furan ring. It has a role as a metabolite and an adrenergic antagonist. It is a member of benzofurans, a member of guanidines, a member of phenols, a dicarboxylic acid diamide and an aromatic ether. It derives from a p-coumaroylagmatine.
15942872	12.073797 25.478859 2.7673151 -9.56782 2.2829142 -33.494987 -6.1782393 15.259105 9.381268 21.106264 18.793777 -21.776302 -4.320587 18.712917 7.299812 -4.7938595 17.241722 -5.488073 -43.642887 21.176012 -27.399755 -27.420834 -27.292871 -17.700386 -26.389055 9.9756775 7.5275626 32.22882 -7.1068892 -19.998482 1.6471952 2.961244 1.4047018 23.473978 32.20694 6.464883 0.7586958 22.17584 -6.4277873 2.6456137 -19.302122 2.038162 4.044515 -7.8706264 -21.886503 -2.7900229 9.876151 1.2810553 -3.1486366 18.286879 24.755764 -6.0226426 17.865679 7.6772246 22.873825 0.27782324 2.4675138 7.017775 -9.649885 -13.986924 10.740073 -19.819183 10.112994 28.492897 -10.581723 -4.125498 9.171762 8.675502 6.409718 -1.9765801 -5.5731277 12.474326 -29.163027 10.282508 3.0040197 -3.2002692 -23.666595 17.539282 8.595229 10.690978 -12.397639 -10.146963 -2.9084666 17.597898 4.050069 -11.756902 19.535206 2.294924 28.510511 -14.578477 0.34937376 -4.0468864 3.5637496 5.5132813 -9.52946 5.1783566 14.2588005 -0.5557574 1.2139785 -0.896692 12.2387 2.0999486 -21.137285 -1.3237374 8.186214 1.8045597 -8.592784 -5.2817144 -0.104255915 30.384012 -27.453367 -2.9462 -3.8954897 -2.833374 21.98788 -11.56877 -3.7315114 3.7540152 20.541096 20.948492 20.834099 2.384035 -31.354435 -2.0352604 17.164898 -32.408524 39.69312 19.865505 -11.891229 26.736788 16.890583 4.612008 -28.184921 23.232557 35.934174 1.2572421 13.760121 3.9036927 35.278038 23.700848 -8.961669 -3.9572058 6.1073475 19.920666 29.854956 -25.274118 -14.704369 32.12399 -29.606691 4.789916 14.43889 -1.3409387 -31.165066 6.20893 -2.6897373 2.5506852 28.375257 25.610266 30.763565 -15.322614 -22.910002 1.4340639 -29.127705 -13.898194 -5.1250033 -13.4717245 42.158722 14.955589 -23.284107 -6.6952715 5.03534 16.792067 13.712568 -3.4984272 -2.486641 -10.395673 26.427094 21.626724 -5.580136 -2.9279168 -1.8050551 3.1927598 -13.457922 -0.1617361 19.667095 2.252364 -1.1845567 -7.7210035 6.9120865 2.911778 23.044918 18.882832 7.6983314 -12.048954 -1.6357107 11.750976 8.7624235 -2.098564 0.16574343 3.0350802 -2.6713529 -7.5070357 19.01761 23.546507 8.0187025 7.364414 6.1062346 -4.210747 14.654744 20.051624 7.114009 1.9446591 -8.695946 -1.273488 0.17154348 17.437727 -3.9179118 6.135312 11.690877 -3.32775 -0.7981974 -17.106045 -10.754436 10.163216 -16.765692 -19.182474 -13.498833 4.0172873 1.5170997 5.0999484 2.364552 11.626265 -4.25963 -2.978419 1.1768138 5.2358513 23.215958 -2.9297872 -4.7526426 -13.737911 -1.567202 -0.2496707 -5.0476108 -2.2089934 8.338557 -2.1416304 -1.65287 -5.86743 -6.3416767 -8.690051 17.91709 9.03167 0.993595 4.801907 -1.4902496 17.09843 8.413616 -25.73637 -6.089295 3.9720132 -9.826166 -7.2541146 -7.7893696 -0.4845156 3.2577007 -6.6905575 11.461391 0.5987932 14.415324 -7.7623153 -1.3165693 2.8364139 8.804567 0.87832963 33.117397 6.24829 -3.4474828 -16.648254 -1.8586268 -3.768587 -4.3118086 -10.354254 -5.160955 1.5846089 13.591373 -19.938911 -12.793127 -9.461756 18.882406 -2.1072984 15.619723 -7.7681766 29.656446 -7.054441 -3.6524608 -31.490808 -1.1159525 5.259748 9.7305 11.626003	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a metabolite and a mouse metabolite. It derives from a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-).
414251	-4.3829656 11.515958 -13.074317 -3.42567 5.601281 -22.196308 -16.614624 7.2435403 -8.309899 12.574981 16.159859 -18.140862 -0.9127723 15.980322 16.279701 -7.222224 3.437755 -0.18549606 -24.22756 9.031973 -15.908078 -7.6822505 0.76718676 -9.627682 5.879759 -2.4703517 -2.9188151 13.970819 -10.124159 -12.918643 -6.5928106 -0.8179356 4.868964 13.102802 -3.3423712 13.673027 0.21815994 9.57894 0.5197235 -3.3691802 -4.4972563 5.948839 7.955668 -6.529092 -6.2816305 -4.0745635 20.283607 -11.626736 -8.734898 14.965362 13.240299 4.2831383 13.966577 8.816966 -2.8816314 3.5395114 -13.718269 -6.514302 -10.905788 -3.6757922 10.745337 -1.0600263 -1.7849722 -4.2917047 -10.174009 5.4016747 2.3531427 4.823884 -3.2357235 6.254429 6.9692216 -0.17727485 -4.5359974 2.017272 -5.582852 -7.208132 -12.17327 12.66167 20.850134 19.25698 9.817506 -11.853888 -0.75649 4.538361 -3.7819724 -4.9565325 -2.3440902 -0.14759369 14.664228 -3.680669 -0.7769404 -12.720585 -6.3989997 3.4357755 5.000428 4.8753333 10.252702 -6.90244 -16.333313 3.2259488 -15.086488 -6.61035 -16.7928 -0.28608423 11.640502 -0.9277725 -3.1132545 -12.32582 5.4938173 5.8569007 -22.344364 -4.0478563 -4.7920365 -7.6680136 12.749711 -3.1754599 12.849348 5.0590982 -3.9752944 19.838396 8.255451 -6.327988 -12.437547 -12.169696 19.780119 -7.723709 14.182359 7.576938 -1.4686697 8.716275 13.193093 0.71589476 -11.42821 5.203641 8.159327 3.8703032 0.62276816 -13.779937 1.597488 11.094729 -8.643551 -4.6248493 1.7848344 2.7201605 24.535736 -7.2378674 -9.580038 5.898945 -11.988959 0.6338427 22.806368 -19.359404 -14.878303 -1.034208 -6.207436 -1.5803941 9.108631 -1.921107 0.94229054 -9.309871 2.4060535 -3.3041728 -14.353537 0.86145484 15.54818 -7.5291557 18.666737 6.0194063 -12.282557 -10.021504 5.0303216 -1.2793304 15.499292 -2.3882039 7.8300333 -3.1844304 15.00847 4.780473 -10.400023 1.4718117 13.741962 9.165805 -10.89938 -6.4310756 8.266169 5.8546953 -15.598823 8.507025 -0.018213158 0.874707 18.726414 -0.4711262 3.1956513 1.5072738 -12.755134 -7.758309 11.469483 1.8162004 -2.3484194 -5.203739 -3.703914 -31.943535 6.8709207 8.089343 4.072686 9.472797 0.8241885 -4.976779 15.774654 11.35383 -11.372483 22.468304 3.7518687 5.765344 12.129942 3.1780114 -3.5944061 6.301995 -5.507784 -11.340527 1.2037736 -20.533733 -18.632309 -4.0134 -10.266751 -3.1747725 16.034052 -3.7631497 10.700404 -4.802496 5.0572805 28.157166 4.278086 -5.9618177 -6.545921 3.0711622 -1.399833 1.1776241 -0.635496 -6.6510043 1.3846492 -11.333205 -7.2410064 3.9617836 -11.276277 -5.671691 16.070635 -3.8376975 -10.175468 4.5601826 1.1181923 17.559423 11.9690895 1.6813388 -13.341595 0.4667343 7.544969 -4.807276 2.0061707 -14.336991 0.75294256 -7.0832615 -6.8824778 10.486049 -15.951483 -6.018005 -2.6745107 4.5109863 -1.7747679 13.704663 4.2010493 -3.660608 -0.5438296 19.465376 23.799074 -12.965797 7.806175 10.864765 9.090018 -2.3888109 -18.174675 -17.181053 -5.881603 20.678205 17.370153 -12.488809 12.55179 -0.92766315 14.545753 0.16102165 6.6291943 -2.844145 16.594994 -6.4690056 1.7415752 -7.164967 5.520237 4.3001766 5.56315 9.432154	NSC 56820 is an amino sulfonic acid that is 4-[(4-methylenecyclohexa-2,5-dien-1-ylidene)amino]benzenesulfonic acid in which the hydrogens of the methylene group are replaced by 4-amino-3-methyl-5-sulfophenyl and 4-[(4-sulfophenyl)amino]phenyl groups. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue. It is an organosulfonic acid, a ketimine and an amino sulfonic acid. It is a conjugate acid of a NSC 56820(2-).
146170796	-0.69024163 9.054765 -2.4502661 -3.7418172 -2.378792 -3.98257 -5.9933295 5.218608 0.86724555 1.745905 5.1382394 -10.137539 -0.41468796 12.317108 -0.2223144 -3.340344 0.45950824 0.84387404 -13.082504 4.4394355 -5.970806 -4.832912 -3.3229897 -5.685843 -4.0821605 0.8110782 0.10319942 5.815415 -3.0028186 -7.4387784 1.2360289 -1.5217782 1.0205572 6.9390388 5.79058 5.9779253 0.7380615 3.7028766 -3.2362587 -0.39625555 0.21132821 -0.63065803 -0.72930676 -3.7878363 -5.752282 1.6948763 3.9821522 1.4112744 1.0673012 3.849614 5.5953484 -0.07889225 2.373252 5.2262845 0.5525595 -3.2811623 2.3624067 -3.6130543 -3.6113906 -1.9769337 -2.2726362 -3.6434252 3.6029098 3.9065387 -3.0863788 -1.1574472 1.2690117 3.36497 -2.432007 1.5874013 2.4964125 1.4766668 -4.714339 -1.4970962 -4.29532 0.7665113 -3.0198247 6.5830264 5.766524 5.2353163 -2.6960719 -5.4906607 4.2375174 3.6126435 -1.3954874 -1.0562724 4.370846 3.7999184 8.041547 -5.236842 -4.0589576 -3.8506196 1.9007185 -0.18238205 0.48953253 5.5436754 -0.42815375 0.8886483 -2.392173 2.7037308 -1.180853 -2.4221587 -7.4340053 -3.051694 3.0385458 -2.570427 0.43796086 4.086211 -1.4116437 3.710264 -3.8374062 -4.1861906 -5.468518 -3.945299 6.9268 -2.9620695 0.7570276 2.3161707 3.3428094 7.7946243 5.263836 0.5260247 -10.048919 -1.4179776 4.1619534 -3.3511467 10.056152 5.746805 -1.3057101 4.0559926 6.969023 0.7315071 -9.312031 2.56541 11.479661 -0.24522743 1.6946391 0.6221516 10.02134 6.454281 -2.9903452 -3.0519352 -1.6374667 6.088558 8.463585 -4.9881334 -3.4679723 6.3898196 -5.6526613 0.45311326 5.314308 0.07816832 -14.564333 1.6543534 -1.2964506 -1.3629066 7.366398 4.4130983 4.122373 -5.8687525 -2.499032 -0.5485166 -9.251134 -4.204748 3.871468 -5.3882513 9.853435 2.7804737 -0.21022624 1.9125146 0.2785226 -0.39185113 5.5881224 -3.5871727 0.026485302 -1.191634 6.953132 4.5345516 -0.9672376 -1.0190088 0.7794542 -2.6857898 -2.5197113 1.1867293 4.9341674 -2.6465838 -0.90086323 4.750191 1.9038118 -0.10900487 6.8105116 3.8515234 -2.4819715 -2.5681877 -1.379017 1.6927483 -1.3797159 -1.8288131 -1.3338344 -1.5413772 1.7799941 -3.5900128 2.000494 3.5832973 2.0691154 3.1192179 0.32532686 -4.0689564 5.9656334 1.3737587 4.645343 4.864577 3.3628898 6.7852745 2.2425861 3.2816696 -0.6041678 4.9210277 -0.47920737 -3.1395488 -0.9964546 -9.832155 -4.0223627 0.39997816 -9.852929 -2.0677385 2.2842915 -4.349107 -0.1546262 -2.6276894 -0.9827196 4.619925 -0.17654881 -1.868543 0.9063395 -2.1538055 3.5714612 1.9158984 1.8529176 -0.8390791 1.1633248 -7.444059 -4.542773 -2.5107007 5.0740957 0.5076416 2.915388 0.77735233 -2.119482 1.7604483 6.7928596 2.926848 4.2163835 3.440174 -2.6279597 -1.6168882 3.0603743 -4.7245827 -1.6774163 -2.9621232 1.8187196 -3.8213925 -5.439597 4.4058785 -2.64718 2.5996797 0.98236245 -0.71424276 2.4832978 0.49575055 2.9339418 0.7500585 -1.7929676 2.2811992 9.849344 2.1662183 3.6214156 -2.3769834 0.54444015 -1.5374064 -2.4915729 -2.199184 -0.11615254 3.203984 7.0442286 -2.0434191 -1.8554921 0.57791346 4.883575 0.26645827 0.3625568 -0.58287144 8.661245 -7.404982 -0.6099769 -6.5341387 -1.1724052 2.2306643 0.43242055 2.3653831	8-(1,4-dideoxy-1-D-ribityl)-6-methyllumazine is a pteridine that is lumazine substituted with a 1,4-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.
101609	-0.7066569 7.884265 -0.47379434 0.96135163 1.3274984 -12.283764 -0.15372892 4.9379635 6.9175944 1.7273635 2.8480353 -5.8898373 -3.366444 9.74822 0.88568956 -1.9292554 3.244494 -0.9804027 -15.228853 8.249253 -6.0433507 -6.975729 -8.153069 -3.2739427 -5.135944 -0.74925005 -0.7386916 4.780364 -1.211291 -4.669361 -0.10618743 -0.2715313 3.3047965 4.1905737 9.102123 1.9076114 1.179657 4.558297 -0.3883677 -2.0857282 -3.944184 3.4026556 -1.2114186 -2.3402624 -5.5029407 -0.049294002 1.9871058 2.285142 -0.05127883 5.303287 7.416319 -1.5298048 3.7689526 3.1671872 5.389966 -2.6433265 -2.3327515 -1.5970032 -4.8017807 -2.4526656 0.88211644 -2.3750315 3.0744824 4.69299 -3.6781433 1.650532 0.7044692 3.5116835 1.9722466 -1.7741032 1.4523957 3.339938 -5.7978363 3.0372195 -0.6605802 -1.618854 -8.259945 6.993282 1.4637381 3.3750741 -2.057298 -6.1194863 0.44276714 1.9363339 -0.9890567 -1.1395118 7.2138505 3.1371326 5.6082582 -4.5717826 -1.3891845 -2.1904123 1.8472143 1.196827 -2.610608 -1.0575496 4.9100547 -0.62905675 0.10972057 -1.208696 2.1377573 1.8718932 -9.28344 -1.4711305 4.6867595 -0.4670219 2.4581385 -0.3387354 1.3584806 5.895219 -5.3880434 -2.1109147 -0.5264872 -1.4215521 8.362275 -3.4546304 -0.32879108 -0.3488293 6.232686 5.4724402 6.3825564 0.033870272 -12.171442 -2.0819688 5.2191987 -8.232034 10.80615 5.720672 -1.9639976 7.205164 3.2370324 2.458375 -8.316362 8.598093 14.640351 1.9722774 6.1855583 -0.21646833 8.871258 9.560452 -0.30429745 -1.4013819 3.0491123 4.5871463 14.1101675 -3.6225617 -3.31978 11.004753 -7.7995296 1.2631935 8.379047 1.0482926 -12.447933 -0.44500223 -1.1425914 3.469788 11.109736 5.8175836 9.033138 -5.014784 -6.085576 0.2952755 -10.688983 -2.347729 2.977271 -5.5419216 17.202394 3.4103303 -6.6848307 -2.1010509 3.9522393 3.8103344 6.9002323 -4.0357995 0.17762023 -1.94625 8.529887 3.3740063 2.0061808 3.300947 -2.6262395 0.06647164 -4.805616 -1.0466634 4.6987443 -3.5225325 0.24491823 -3.0692604 1.0530242 -3.8723433 7.340051 2.4086835 2.7504332 0.01983874 -2.5511985 5.2389593 2.6665757 -2.0152068 -3.240239 -0.34383464 -1.6254311 -4.738337 4.7092023 6.628155 4.830697 3.2028077 0.82676315 -2.71061 3.7198734 5.8080797 3.0176246 1.0395772 -2.6134462 1.7906382 -0.18288773 3.7661514 -0.756852 3.2606375 2.6276405 -3.7875853 -3.2300677 -7.528289 -2.6655889 2.628545 -4.0292697 -6.2308617 -3.8316133 -1.2181482 1.3305551 -2.9764063 0.50251204 3.9107914 0.721335 2.7334557 -4.324372 -2.0030854 6.207868 -0.43846637 -4.4361553 -2.920305 0.8774819 -4.092365 -3.9738455 -1.0693153 4.7522116 -0.95905334 1.2523557 -3.104077 -1.2301395 -1.2836418 5.276453 3.5285892 -0.30646783 1.7042128 1.2006048 4.9179745 -0.16128202 -9.458704 -3.5742695 1.1211907 -3.7022693 -2.8941526 -1.7195174 1.3583984 -0.8375876 -3.21323 2.79931 0.6042424 1.8912091 -1.1580607 1.8964456 1.8230922 1.9373734 -1.4528041 9.424393 6.1545978 1.1583391 -4.9196396 0.45739585 1.9066737 0.44153112 -5.148263 -3.3270721 0.9510986 4.592008 -6.651959 -2.0505435 -3.821592 5.5388937 0.5213299 0.6696254 -3.768981 10.231658 -3.1463943 1.2797824 -5.9565916 -2.4980474 -0.7389548 2.980683 3.5347342	Uridine 2'-phosphate is a pyrimidine ribonucleoside 2'-monophosphate having uracil as the nucleobase It is a pyrimidine ribonucleoside 2'-monophosphate and a uridine phosphate. It is a conjugate acid of a uridine 2'-phosphate(2-).
97369	-0.79346544 5.7546268 -3.781379 -4.7276 1.4563314 -8.648225 -5.872727 3.868475 -6.865536 4.5440216 4.2560987 -8.066333 0.6035453 -1.9259022 0.31016117 -3.6798356 1.5471561 -0.6460024 -8.8888235 3.5510027 -4.37554 -1.2872694 -1.6942611 -6.8298993 -0.4179696 0.39888772 0.20412791 4.8676777 -3.9995883 -6.617366 -1.6319091 -1.3899434 1.1280239 4.570485 0.9201788 2.9316027 -1.7588342 3.039454 1.308547 5.232798 -4.564406 1.5074079 -1.1496897 -0.68747395 -7.4659934 -2.2706056 1.5313046 -1.0866318 -3.9929364 3.9917836 5.010997 1.5359814 1.3226573 3.1647234 1.867625 -1.5486728 -1.4527458 -2.6967344 -3.527836 -1.5366783 1.7130272 -2.9831815 3.4862034 3.2124584 -2.8375497 4.855456 2.1064556 1.6824114 -1.3760726 2.4062924 2.424122 3.873024 -6.71716 1.4746602 -3.2462988 -1.7399206 -3.2627692 1.0446898 2.1128244 7.7241173 -3.5475655 -4.689954 -3.6873865 5.0349836 0.45016614 -3.5919375 0.819396 1.168108 6.0920286 0.47618085 -0.7661715 -1.2675894 -1.9086276 3.470335 -0.97325027 -0.46282122 -0.7443704 -3.719765 -4.161383 1.7330276 0.7664235 1.3738701 -4.8861465 -3.277586 2.1385124 -1.169809 0.66770494 -1.7861664 0.0011019856 3.4680643 -3.4057314 -1.9143596 -5.3300543 0.58215487 4.0380077 -4.109802 4.2118998 2.7241454 0.6662102 5.349341 1.3140664 -1.4398031 -3.7281182 -0.6607603 3.6892617 -4.951101 6.363578 8.672507 1.2928232 1.3130318 8.429692 -0.05634395 -4.5293207 5.3869534 3.059851 -1.6782987 -3.2903438 -2.564021 6.314808 1.0243313 -1.6782804 -2.070395 1.9590387 4.132836 9.581002 -7.122344 -2.581854 5.0259047 -7.161239 1.2051936 6.2191796 -2.89091 -4.631097 1.607028 -0.3179786 0.39895323 5.0633893 2.3344045 5.0104084 -4.1452084 -5.883833 -1.135208 -2.35831 -3.8482184 4.13025 -4.0523915 10.637998 3.7107098 -3.6287425 -2.3930793 -2.265453 0.9997997 3.7192488 1.1463642 2.0415087 -4.043817 7.82932 4.0909076 -8.60932 -8.422638 6.90325 -1.6219574 -5.5014906 -0.08255328 4.9307632 3.7397573 -4.7049823 -0.12128663 2.5003564 3.795265 9.188645 2.8581223 0.6869358 -2.5939298 -6.815719 0.7413748 4.206111 2.361591 2.0336082 -1.3508573 -4.606037 -7.8040085 0.76018834 4.461161 0.015706163 -1.7294942 3.8674114 1.7862225 5.5187187 3.980476 -1.0317411 4.519097 1.9950564 -2.3329217 4.5221744 1.9174433 -5.081074 -0.12923706 3.3689854 -1.1474459 0.8842341 -2.69752 -4.995417 0.95588785 -9.41328 2.6592522 0.11407013 -1.946067 -4.7615232 2.2587476 -0.68708324 3.6994429 -4.165139 -1.1182673 -0.30222997 3.4077823 1.5654438 -0.77441853 0.58861876 -0.8260386 1.9047816 -1.1431075 -2.1111805 0.6457477 -1.0854404 -4.1390705 2.799108 -0.7504041 -2.7194362 4.4900646 5.6746182 2.773016 -0.03774427 3.0824828 -2.562784 3.0427952 4.880539 -5.136758 0.72251034 -3.4386625 0.798922 -4.6034565 -3.068589 -0.6824044 -0.38274193 -0.67347604 -0.02332586 3.9257438 3.1909988 0.37134415 -3.4927034 -0.49206644 3.6383476 5.390025 5.0901203 -1.7103084 0.16164601 2.6780272 -0.508619 0.0925041 -5.1366124 -5.3671656 -1.3319724 1.6180453 4.8669915 -1.9295024 3.802143 -0.85356647 1.9722164 -1.9254851 5.739145 -1.6423705 3.9457889 -2.1342034 0.855011 -5.290766 2.663464 0.96555495 3.4248672 4.985286	N-benzoyl-L-arginine is an N-acyl-L-arginine that is L-arginine in which one of the hydrogens attached to the alpha-amino group has been replaced by a benzoyl group. It is a N-acyl-L-arginine and a member of benzamides. It derives from a benzoic acid. It is an enantiomer of a N-benzoyl-D-arginine.
8530	-1.0991241 4.399951 -3.2817872 -0.60822695 -1.0783918 -4.154143 -5.2034364 1.4630253 -2.0816855 2.8152504 2.341701 -3.0744424 0.83932626 5.7743955 2.8552914 -2.3650606 1.4907497 2.0186996 -5.4383307 1.5844202 -2.804402 -2.357706 -0.7073418 -1.6887593 1.0507914 -0.86471033 -1.4114813 4.0257597 -0.45663524 -3.9716725 -1.7997246 -1.0190736 1.3038384 1.5138683 0.63013023 3.1496563 0.068065956 0.5378657 0.24820067 -0.53921646 -0.1293572 1.0279468 3.0096445 -3.9518209 -1.0766495 -2.1868658 3.5077825 -1.9240026 -1.2922083 1.5232745 5.085675 -0.03526105 2.6694274 2.7408056 -2.7011561 -0.018012356 -1.4963263 -4.3440304 -2.4699225 -0.3472702 0.94016963 0.6047653 -2.09649 -1.0783288 -1.3113033 1.7621319 0.29925817 2.2687786 -1.8931079 2.3562794 0.77093375 2.2744224 -0.6095848 0.0155183375 0.17829964 -2.2760863 -1.8314419 4.1361003 3.532792 4.9841666 1.2819471 -2.5122395 1.3941643 1.0851159 -0.49044186 -1.2422171 1.3792344 -2.7529793 4.47174 -2.2792609 -0.0051820762 -2.9910436 -0.24288009 -0.33434078 0.14646064 1.241254 -0.45621097 -0.40072814 -4.31196 -1.0823559 -4.029273 -2.5980625 -3.6103766 -2.0057411 3.9896123 -0.19292925 0.17185548 -3.1864107 -0.03592547 0.5897292 -2.2380831 -3.834694 -2.5624983 -0.8515426 3.2240748 -0.5007869 1.9450543 -0.44018567 1.2063379 2.3392422 1.23118 -1.4627283 -3.5769467 -0.89648795 5.164952 -3.2331803 3.0040622 2.9967394 0.086632796 0.70001876 4.06195 0.9000586 -3.4044068 -0.61887896 4.2067437 2.8368487 -0.59822655 -1.7827252 -1.0121157 4.1310472 -1.1199881 -0.5504222 -0.96920073 3.0117319 4.770112 -1.8194988 -1.6907824 -1.2075546 -1.9478984 -0.2613027 5.9138107 -4.818217 -7.7126546 1.1940703 -1.6481925 -1.3879826 2.379487 -0.47016904 -0.94029486 -3.8552768 0.77917683 1.0177243 -3.0606892 -1.5698092 4.0324 -1.8970664 4.730645 1.1565113 -3.015004 -2.3643448 -0.6224957 -0.10200629 3.2353392 -1.0057917 2.5258274 -2.755173 1.939655 -0.8200143 -2.320338 1.6704297 4.341087 0.81689847 -4.398549 -2.3271878 1.5023699 -0.2980634 -5.92679 4.26033 -1.1982682 -0.1007608 2.9240131 -0.40452066 0.93245584 -0.95236146 -3.9070947 -1.6545365 3.8480225 0.29359454 -0.7557104 -0.04726796 -0.28279963 -7.243336 -0.08941296 1.3888936 0.66515017 2.7642183 0.68437666 -3.5046563 3.473342 0.27421385 -0.60925555 6.533696 2.1091409 1.2670567 3.2100546 -0.69347674 -1.8734555 1.3885385 -0.6373638 -2.629784 1.4539173 -5.467979 -2.3205273 -1.3926951 -3.6891937 -0.25927827 4.932148 -1.8107464 1.3415649 -3.4605656 1.311042 5.802883 3.3205636 -2.7865295 -0.7675568 -0.31120932 -0.5314933 -1.019635 1.1698501 -2.956019 -2.1331213 -4.0532513 -4.0427594 0.4942455 -1.533067 -2.9937372 2.994878 -0.15524907 -3.34698 -0.15367556 2.2292144 3.5196908 1.4945928 -1.054015 -1.0687197 -0.81913984 3.1976593 -1.3193572 0.616683 -3.9955935 -0.8068206 -2.3731828 -4.348349 3.0894475 -3.9128084 -1.4770453 -0.005666077 -0.3618951 -0.4897707 2.6121788 1.578154 -0.19943298 -0.56745946 4.7990937 5.3647213 -1.373081 2.9467962 2.834608 1.0097787 -1.6960444 -4.610552 -4.550938 -2.1009257 5.31769 3.1890895 -1.470377 0.6666051 0.8808409 3.2296238 0.75156295 -1.1339101 2.171694 3.9134088 -1.1993243 1.2485273 -1.5675681 3.4763956 -0.30308026 -0.9967014 4.0714107	1,4-naphthoquinone is the parent structure of the family of 1,4-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 4 of the naphthalene ring. Derivatives have pharmacological properties. It derives from a hydride of a naphthalene.
121225523	-6.2085648 14.49459 8.739325 -1.5292461 1.3794324 -41.43333 4.935155 -0.8974995 24.961245 9.552349 -0.7079321 -10.630559 -19.794384 12.749755 10.739584 -6.4543533 11.049689 -18.65106 -48.9993 23.60347 -11.883761 -31.011272 -23.65939 -10.70578 -18.127354 4.358805 5.9602213 12.793834 3.089776 -12.378869 5.216039 -4.2293572 6.449117 18.348684 34.792923 0.26755828 -11.170557 21.34466 5.5265713 0.38384467 -22.707937 8.517131 -4.0404215 2.474834 -6.442039 0.36750853 -2.0733707 15.629799 -2.5243015 43.891876 15.060619 -6.6561627 21.305553 3.8316107 31.744425 -0.08604802 -8.129665 20.613174 -7.969649 -5.313112 9.420598 -15.285183 2.5119524 11.224987 -13.126896 -0.06245953 9.585315 8.322638 -1.8212556 -15.581335 1.7152245 9.86798 -21.404575 8.796714 -0.218653 -14.114593 -35.56944 23.09213 -1.6707919 4.6395283 -19.384201 -15.2157345 -11.769785 6.087915 11.911338 -4.802081 19.163801 5.9522533 16.969229 -6.8534284 -2.3689601 -0.23253413 -0.9665016 7.7814612 -3.8693109 -10.603433 18.012453 6.366479 -0.25757295 -7.5806556 20.331465 -1.425993 -29.018785 -1.2741086 18.58108 8.446455 -2.9475164 3.3920407 3.9009175 10.653994 -15.517062 13.141313 8.198398 -4.381857 30.392612 -20.18417 -9.209765 11.219618 21.247362 17.429523 19.53732 7.327594 -24.143816 -7.5411015 14.2885685 -40.324738 33.83015 16.956919 -25.490292 17.014477 0.1406618 9.47074 -26.198925 35.107983 43.927963 9.312626 10.6032715 -7.3707914 33.351856 28.513128 -17.645687 -0.4119187 8.2433815 9.829577 46.355988 -16.599804 -16.194534 34.188755 -26.630728 4.6983256 18.249874 8.85762 -20.325762 8.478783 0.47480577 11.802924 38.620956 21.449583 41.68617 -8.8389435 -38.726196 1.6311082 -18.874601 -1.4663676 12.5965805 -5.7457824 58.240696 15.984989 -23.408527 -0.022509687 16.344833 23.277575 17.786926 -5.0964575 -6.9781504 0.88992953 28.037764 27.162558 -6.684415 -4.604804 -22.226048 4.959581 -20.327965 0.8025088 2.2942078 -7.63681 6.386032 -17.077423 7.71082 -1.8113198 14.068005 11.015753 5.131224 14.2113085 1.3680426 15.743444 3.961255 2.2084382 4.5594597 5.185231 1.8859799 -3.502019 11.425707 28.220425 11.042177 -2.2930343 -4.5601645 1.4482749 -0.8896991 17.008104 4.191374 -5.445305 -15.729216 -8.313421 -10.774543 17.583439 -5.182175 0.28181332 10.580919 -12.651199 -4.844297 -1.3403511 -1.8889169 20.419996 -8.819702 -19.943491 -20.053545 7.1487675 9.116276 10.908996 -0.15729746 5.3193703 5.278981 3.1898613 -4.856162 3.1105044 22.33514 -1.9791611 -29.321177 -12.820997 -6.4405737 -2.4231098 -0.6991202 -5.6837087 17.368052 5.232855 3.3827915 -14.67588 -5.9395895 -3.8547132 7.4067473 7.025235 -13.575723 11.490438 13.555563 17.052658 0.23249392 -30.663372 -13.5152645 7.6392746 -14.529689 -14.393505 5.619472 -2.8474364 4.247304 -8.922038 14.749046 12.3156805 21.548641 -4.9830027 2.4473577 1.4272333 2.8221164 2.430655 32.120934 29.509983 -3.5055006 -14.319743 15.531144 13.905645 0.68065876 -5.6099324 4.987526 0.5947968 21.074862 -19.098927 -12.116036 -7.8675127 25.612865 7.223852 11.331383 -12.569098 36.299896 -3.2651386 9.552031 -31.733324 -5.3029327 -7.5916643 17.971434 8.255963	[6)-[beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->]n is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached an N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Desialylated capsular polysaccharide of Streptococcus suis serotype 1.
53484025	-1.7594283 5.4536133 -1.6233258 -3.415022 -0.1670098 -4.0503035 -5.979921 1.7522125 -2.399759 2.7851229 5.9345922 -5.8582973 1.1863844 8.094559 4.0734653 -2.8521597 1.6512879 -0.068973124 -8.163192 5.0988274 -3.6710968 -1.7644597 -0.007972628 -5.649798 -2.983682 -1.0612415 -1.8799967 5.327472 -1.3842756 -3.8357563 0.54505026 0.74669254 2.8399405 4.491334 0.6335732 3.5861816 1.7301055 2.1670012 1.8153845 -0.9662198 -1.4553195 3.6996648 -1.6340094 -3.5281386 -1.0655663 -4.623876 6.1314993 -5.0168724 0.5152206 3.5149932 6.146368 -0.9275691 3.840425 4.283638 0.93425333 0.63154817 -1.8901377 -3.7684026 -4.6836605 -0.2785691 -0.79357237 -1.7958194 -0.9287698 3.1517456 -2.1709805 -0.77044094 0.18053053 0.13806102 -1.3323693 3.8426528 0.1271542 2.422655 -4.7325697 0.49430227 -2.9520836 0.5207292 -6.2956753 5.4087644 4.172362 6.330002 0.33868545 -4.016037 1.4257128 1.0339078 -0.5283374 -0.7987885 -1.1224518 -2.4647748 6.6251554 -2.4215775 -4.2333894 -5.6575236 0.542727 1.38889 1.2981708 0.61596775 0.9705221 -0.26000357 -2.4055254 0.016071156 -0.89728427 -5.0029325 -4.8131075 -3.6799507 2.5274658 0.6617644 0.4381226 -4.9455247 0.6180248 2.8104696 -2.5362358 -3.6534934 -6.276538 -2.283428 4.6543503 -2.7112758 3.122065 1.729193 1.5477455 3.724488 3.5839229 -2.6803086 -3.7737937 -0.51372844 7.6239133 -6.417124 8.464736 3.8986115 -1.3375937 2.0149543 4.6291785 -0.33942598 -7.325074 2.274722 6.8383923 2.99713 -1.7250721 -3.632581 3.1993737 4.8781276 -3.4097674 -1.1505501 -3.1960053 3.7985497 7.0190625 -6.8465867 -2.278204 1.2058518 -6.88956 1.9790367 7.657182 -3.4638834 -10.402431 2.1742854 -1.3964227 0.11272438 3.193197 0.5704062 2.6515942 -8.058127 -2.711602 -1.2602019 -4.3067813 -1.0925071 5.579446 -3.8267882 9.639056 3.9110744 -1.5597855 -1.8020897 0.3525937 -2.6537952 5.7692375 -0.66004926 3.4209714 -3.7585816 3.124771 1.2237945 -2.7103043 -0.39866072 5.0133896 -0.35064662 -2.6673255 -1.6481376 4.534497 -1.0424216 -6.4339247 3.5836911 -1.3238165 0.07151231 7.0428357 -2.1164572 -0.21543276 -2.6428766 -3.1650856 -2.4491944 1.2961838 -2.2610466 0.5116669 -1.6117697 1.7047362 -5.7350826 2.101732 4.0472665 -1.0584818 1.8071942 -1.1946547 -0.20067978 5.9705424 3.1308417 -0.45463964 5.6467686 2.983462 2.7418299 5.236758 3.65084 -2.456318 3.5623064 -0.56974244 -0.8597682 3.441287 -9.36107 -4.975351 -1.936424 -6.2167635 1.155445 6.817856 -3.6506252 1.1509703 -2.8031583 -0.22095713 7.510915 1.2235715 -4.683906 -0.36958697 2.0576186 -1.0250884 0.011368826 2.1941888 -0.24484663 1.7656431 -4.3371167 -3.2141807 -0.6913812 -0.48754647 -2.1031566 4.277143 -0.10606487 -3.086756 0.25031024 1.8097062 3.5783522 5.3820004 -0.4466004 -3.6782322 1.793072 3.2856066 -3.7113552 0.84927106 -5.7382483 -1.8028984 -3.4650352 -6.0580497 4.150865 -4.749661 -0.06208965 -3.6027846 2.1608684 0.5005907 3.3112483 0.15809737 -1.0584532 4.119408 6.938952 8.817457 -5.478415 3.4921641 3.2385395 0.005642414 -0.349071 -5.8699856 -5.2145987 -3.676201 5.649766 4.236545 -2.3327389 4.376423 -1.2871139 2.7086654 -3.5199199 2.4103513 0.38493925 4.7982345 -4.1808157 2.2838237 -3.8387127 0.43525213 1.7691355 -0.0042543374 3.5433598	Caerulomycin I is a pyridine alkaloid that is 2,2'-bipyridine-6-carboxamide substituted by methoxy groups at position 4 and carbamoyl nitrogen respectively. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a pyridinecarboxamide, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
5281705	-3.149076 5.645118 -4.2234716 -1.8583988 -2.4185345 -7.7211943 -8.352017 2.6479743 -0.38244587 3.2892666 6.361128 -8.83955 0.66581225 13.823342 6.1238737 -2.4435666 5.2990623 1.1909059 -12.847033 4.8900013 -3.949007 -7.360723 -2.4837515 -3.9782972 -0.24198224 -1.3033454 -2.3344688 8.895597 -2.6319907 -4.841113 -1.3792814 -1.9675183 3.388019 4.2470164 1.7162657 5.5643334 -0.13103883 2.286363 0.72904843 -0.21194384 0.7067195 1.882112 1.6467004 -7.1043034 1.9479167 -4.5573564 5.7598867 -4.377858 -0.0076450557 4.934088 7.1343346 -0.8186818 3.3988466 5.0068727 -2.2597067 1.1349347 -3.5040486 -6.6527357 -3.3064814 -1.2918649 -2.0233326 -1.521417 -4.4404325 0.29076585 -1.3794916 0.6951909 2.1505873 4.622957 -1.4828596 3.9898183 2.215667 0.26365134 -0.9425417 1.3405007 -1.323887 -4.3720355 -6.02843 11.097198 7.115036 8.7862 0.11486165 -4.9209285 1.7532852 1.6527928 0.74840486 -0.72307307 1.0309223 -2.9509351 10.457729 -4.9755096 -2.6971126 -4.931049 0.40149507 -0.51189953 -0.3953939 2.5496364 2.0097826 0.65783155 -4.2516494 -1.0584451 -4.2075543 -7.7265525 -8.431062 -3.475331 6.5286393 0.97378707 1.9470216 -6.296888 1.1913532 -0.19152452 -5.2574224 -3.0051608 -4.659851 -1.9122179 6.9265175 -2.0924962 0.62958014 -2.4174185 3.3010812 5.846923 3.947228 -1.501266 -5.50817 -2.3511887 7.1135297 -6.929347 6.1430616 5.0765424 -2.7668495 2.6580317 5.338982 2.0833619 -5.1596174 -0.5494832 10.413302 4.5587344 -0.4086057 -2.015311 1.9021667 9.275439 -2.9314137 -1.2524197 -3.594651 5.2319603 8.091802 -4.7060447 -1.8466332 -0.42784917 -5.01677 -1.026564 7.8065367 -3.6625223 -14.172506 2.5050673 -2.4377854 0.17424913 6.2697234 0.62307185 -0.27353287 -7.541287 -0.8402245 2.9873302 -2.4379785 -3.9576328 8.003026 -3.7028272 9.262355 3.3689294 -4.415107 -4.847676 -0.040417388 1.0260257 5.653436 -2.5733323 1.6933268 -3.0359707 3.3324108 0.6848489 -3.1486416 3.457499 4.370401 -0.96884286 -9.293049 -4.4506483 2.0487566 -2.1605995 -7.8212366 6.0535717 -0.45161346 0.28845417 5.2510757 -0.96720445 1.8012087 -0.074700356 -5.3281684 -2.2423368 5.7838926 -2.158122 -2.2759454 -2.2257257 -0.4978825 -9.517507 0.7046827 3.9386423 -0.4580401 3.208663 0.24445674 -3.8077343 5.9365444 2.0774853 -0.82337385 8.126523 2.6596165 0.30220306 4.412905 0.23284814 -2.4082737 3.267593 -2.5162323 -2.9401584 2.2976809 -8.762726 -3.82332 -1.9196882 -5.5265985 -1.9052645 9.47825 -2.7394118 1.5807704 -6.9241314 2.2305284 8.508253 4.6244717 -5.2444344 -1.3998309 0.035759605 -1.8216406 -0.16510898 1.3622528 -4.2421665 -1.9712024 -5.609082 -6.4431734 0.42093742 0.29832056 -4.1142974 4.8931746 -0.11528677 -4.31707 -0.6058547 3.3207788 4.124111 1.7095387 -0.74269474 -3.5101347 -1.6206176 3.5551443 -2.9635801 2.079547 -6.1067505 -1.5947186 -5.8763113 -5.1062765 7.044355 -6.443462 -0.2695644 -0.22257356 0.9849943 -1.0445575 4.770247 3.401451 -1.311095 -0.9145152 9.386311 9.247755 -1.7136028 4.433643 5.6253963 2.7590582 -2.3101134 -9.876012 -6.104381 -4.285585 7.526037 5.5349774 -4.1316857 1.3444126 1.8944769 6.3112264 1.1067123 -0.19295597 3.2962403 8.0329075 -1.2228482 1.9275583 -4.3862944 4.4662256 -1.9681118 -0.30075514 6.358409	Bowdichione is a hydroxyisoflavone with a quinone structure in ring B. Isolated from Dalbergia parviflora, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an antineoplastic agent, an anti-inflammatory agent and a metabolite. It is a methoxyisoflavone, a hydroxyisoflavone, an oxoisoflavone and a member of 1,4-benzoquinones.
71581102	0.023686115 2.5601444 3.1419837 -5.394549 -0.4885792 -7.2387533 -2.5043645 4.2070646 -1.3391647 1.9922615 5.647041 -6.632075 0.86090344 1.7023628 -1.4593616 -3.2399888 -5.295481 1.7288321 -4.9507937 1.7131008 -9.362329 -4.9885373 -6.431596 -6.5655875 -1.7692077 4.050983 1.799509 2.6762536 -1.6421046 -4.5237117 -1.0279397 -5.8768787 1.008009 2.9218514 3.7091959 1.8599342 0.9055818 3.6160128 1.8383913 5.544071 -2.936861 -6.754609 -1.0769076 -0.6963683 -4.0846605 1.9002736 2.2827399 0.7039289 -2.9922626 3.2313538 7.1197486 -0.5625839 2.6864424 3.7290783 2.834168 -2.2145991 3.211085 -2.6851375 -3.824826 0.17862299 -1.4676124 -1.8826042 1.9398009 2.78607 -2.673693 3.1804028 0.53844374 -0.8082756 2.2572126 -0.47338378 0.6343571 3.4325438 -3.8363132 -2.8179073 -4.938369 0.94537306 -4.1708937 0.17884484 0.23064405 6.2536807 -2.6466975 -3.9566472 1.2351282 2.1543415 0.95828635 -2.1339822 3.8572562 4.90643 -0.59682083 2.949631 -2.0590622 1.3277457 -0.9975193 -0.83648753 -4.448837 2.1237104 0.20535506 0.15535338 -3.9089136 -0.4943118 1.7630522 1.0155978 -4.169968 -3.6512802 -0.54689693 -2.3477054 2.1310985 -2.4583988 -0.5585121 2.6615636 -1.5702792 -4.1946144 -3.4388096 0.61140144 5.5245667 -1.4257023 4.3371897 -0.026373416 5.8749905 3.3246083 5.9560757 -1.2920808 -7.2795076 -1.8082068 2.000144 -4.8171906 7.255394 6.674548 1.7357814 -0.65464294 6.9796195 -0.0933298 -5.7774215 2.1336565 5.1222005 1.8891757 1.3753786 -2.9482543 9.284872 0.803854 -0.93032795 -1.1224375 3.948555 7.992312 6.691528 -5.479783 2.2609513 3.8629003 -3.9359097 2.0932 1.4270543 3.0655577 -9.97023 -2.722035 0.84705997 -0.5210574 6.390624 2.7122495 2.8854313 -1.2750341 -4.18557 3.8665502 -1.7735593 -6.655044 2.2055347 -9.024221 5.4802046 1.5472407 -3.7506516 3.8413608 -1.2801709 2.360127 1.7804656 -3.4715273 1.8217248 -3.2601514 6.406551 1.651806 -1.4190507 -8.031748 6.734212 0.38885072 -3.0218043 -0.52659833 4.803063 -2.9336603 -5.0156274 2.4257288 2.6599722 3.172311 9.263545 8.830468 -1.4951361 -3.5683694 -7.2349944 1.3275753 -1.6015459 0.52074146 1.6218941 -1.7633241 -3.8111515 -1.6802573 2.277455 3.096984 -0.8389343 1.0263176 2.7384388 0.33195195 4.4988694 4.5085325 -0.28796688 1.3427067 0.4253455 1.8630779 2.9145703 1.5529985 -3.8893585 0.9226586 1.5175126 0.25568444 1.142126 -1.1231029 -3.6715298 0.17765038 -8.413387 -1.7749972 0.21128942 -3.3628812 -3.387422 1.5876734 -2.8329632 5.477582 -3.0025907 -3.2872376 4.8811812 -0.83701134 4.5397243 -0.16686854 2.2527661 3.3499472 4.8327856 -1.5837775 -3.1757982 -2.392572 3.2815456 -3.710329 -0.6149007 3.014292 -4.3436112 2.7183497 5.1677356 3.2424262 1.1696539 4.3621445 -2.9966755 1.1565998 4.269485 -8.849141 2.74404 -1.8277915 1.2890387 -3.095372 0.30301812 0.512742 -0.14143357 2.9426813 2.0337813 0.41855744 6.8606668 -0.19484015 -1.9558144 1.9001333 3.3025415 5.5422096 7.9910445 -3.1286314 3.5772429 0.7218226 -4.598142 -3.4353821 -2.1920867 -2.6266046 -5.718102 0.07863689 6.6669507 -1.7690892 -0.4794775 0.15748791 3.661401 -1.9625144 8.840389 3.036367 3.1396363 -5.3083057 -0.9153489 -3.8358493 -1.5948485 0.40994403 4.7964473 1.8761693	2-[(3S)-3-amino-3-carboxypropyl]-L-histidine dizwitterion is a 2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion arising from transfer of two protons from the carboxy to the amino groups of 2-[(3S)-3-amino-3-carboxypropyl]-L-histidine. It is a tautomer of a 2-[(3S)-3-amino-3-carboxypropyl]-L-histidine.
15872399	-0.72039545 12.936408 -5.1149497 -6.41697 3.9383729 -10.18635 -16.750189 6.7242727 -6.9807324 4.353904 9.2993355 -12.28749 0.25070927 18.066694 4.226588 -2.1830337 4.662712 1.716789 -15.06771 9.626567 -11.8984785 0.40331814 -3.8438087 -11.973922 -2.4992797 -1.7868857 -3.6478243 12.156832 -3.751157 -4.676151 0.21842165 4.057686 6.2392025 4.506545 1.3136492 5.3987465 6.7313423 2.2918222 0.4980253 -3.5140266 -5.26631 5.976558 4.4537196 -5.2099123 -4.5582366 -6.507406 13.764447 -8.14352 -0.45942447 2.8598537 11.732357 1.2064426 6.2682567 5.129081 -4.491479 -0.90501213 -3.2720163 -9.181861 -11.106194 -0.58444405 -0.25438562 -1.0307678 -1.797983 3.034924 -1.9945734 3.4056847 -3.68371 0.025060695 -1.7966752 6.16613 -1.6757882 5.043014 -3.491588 -0.015973628 -3.4754755 -0.85083306 -6.0656123 13.575242 12.318108 10.448207 4.67734 -6.8241014 5.7797503 1.236315 -2.7773128 -3.7881503 5.7862673 -4.010907 16.62407 -8.307622 -5.8991766 -17.218922 -0.17224427 -0.50252205 0.28862333 3.3481753 -2.4195335 -1.9949077 -10.683258 2.427355 -5.1404133 -8.811313 -10.526724 -5.241515 9.660876 2.578667 0.18842714 -7.100004 -0.8269664 8.043021 -6.0427294 -6.775349 -6.0098596 -5.9750676 13.465923 -10.511118 5.653033 3.5063896 5.771039 9.934295 4.1386337 -4.1998997 -13.31015 -1.8552558 16.937235 -11.319177 14.079448 9.790574 0.58491653 3.728981 9.907675 1.6067258 -15.606607 4.6340113 15.707592 6.8691974 -1.8750066 -8.404929 2.2440455 9.813418 -1.9970378 -0.6181285 1.1303884 10.378811 14.879952 -10.73 -3.807639 5.8581867 -12.647087 4.298205 15.999246 -8.860597 -20.354204 2.425164 -4.2769737 -2.3920596 7.210068 2.9386332 3.1481972 -14.989378 -0.7779585 -3.5572374 -12.726773 -4.0281277 5.9523582 -8.035197 20.011665 3.8321812 -1.1279955 -5.814658 -3.0862296 -7.5049405 15.165396 -4.861192 8.143308 -7.865609 2.8813047 -2.6959863 -6.137914 4.014799 12.806738 1.2117219 -5.589988 -4.6198797 11.844326 -1.2588241 -10.568779 3.9998567 -4.0154867 -1.0636917 18.881062 -5.319479 -1.0486124 -7.6468477 -9.552683 -4.5409803 1.9041625 -2.8548682 -2.2469053 -0.5184928 7.102394 -15.520147 2.6834965 4.1099706 2.7385883 8.460025 -0.8388814 -4.6514444 13.103496 7.352579 -1.3204236 13.895778 5.27914 9.653478 11.049752 7.763568 -2.1238654 3.9826558 -6.2387857 -5.891347 7.3507133 -23.469013 -13.52334 -9.245209 -11.851232 0.026845478 12.779345 -8.285015 4.641564 -5.974742 -1.9189012 15.148015 6.924967 -6.6173797 -4.219788 2.0971975 -2.4539974 3.4202962 4.6847353 -0.88509214 0.5102788 -14.132863 -9.870112 2.730351 -2.7123196 -4.9785614 9.749894 1.5470874 -9.437463 2.323845 4.0358634 10.73512 12.22968 -2.8864255 -9.58565 4.154836 8.597083 -11.957346 1.249271 -12.546188 -7.412915 -2.0140138 -12.392925 9.429357 -15.938442 -3.9202805 -6.4082475 1.3063971 0.7557915 9.525537 4.391377 -0.61898994 2.157129 12.274772 22.535072 -10.656277 5.9024262 4.682726 -2.5059881 -2.0237412 -11.172786 -14.948749 -8.081532 12.227138 3.1459768 -7.053311 4.483642 -5.3087893 6.8554263 -3.6025703 1.2165804 2.200038 13.779211 -6.053619 4.2697296 -9.046407 1.840568 2.791799 -2.1325834 7.570561	SB-245391 is a piperidinylimidazole that is 1H-imidazole carrying a piperidin-4-yl group, 4-fluorophenyl group and a 2-([biphenyl]-4-yloxy)pyrimidin-4-yl group at positions 1, 4 and 5 respectively. It is a potent inhibitor of p38alpha mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of monofluorobenzenes, a piperidinylimidazole, an aryloxypyrimidine and a member of biphenyls.
11966211	1.3393394 0.86577964 -0.5811614 -9.097463 -1.507876 -5.545038 -0.18892382 4.2918787 -4.32136 2.5424309 1.6864275 -11.68602 0.21495372 1.4373832 -2.4300716 -4.5875387 -3.394427 -1.6714752 -5.7644176 1.3096184 -9.039694 -4.414312 -3.7770948 -9.210902 -4.2216573 2.9924173 2.188991 10.74651 -4.758834 -5.61069 0.027246505 -4.4987564 -3.8300872 6.0040736 7.9075546 4.9329834 -3.6352782 5.194101 -4.699673 6.3852572 0.22369695 -5.721112 -1.0951605 -2.840713 -9.853024 -0.5860553 -0.54060686 2.7790754 0.64910215 6.6466594 4.6669025 0.7614262 2.8594334 4.4024134 3.3608382 -3.8236585 3.7157605 -1.1950364 -0.0047706366 -3.1333196 -2.2410493 -9.686282 4.982723 10.516315 0.47203285 3.2338505 3.8497915 0.55973375 1.7365872 -1.9726862 -0.2715664 2.9589617 -8.024399 1.370791 -4.299015 -0.5884907 -3.2766666 5.6438212 1.8608536 4.7456746 -6.163996 1.260222 -1.3052438 5.278408 2.7470372 -4.060522 3.8623998 2.1198075 11.135528 -1.8846135 -1.3161991 2.696558 1.1835601 -1.2300676 -0.84904027 4.562231 -1.7017848 2.1436582 -0.575232 4.511554 2.6014397 3.1092665 -3.340763 -2.556262 -5.1769915 2.2847354 -3.5336382 1.6099035 -0.69072425 6.857757 -5.1390257 -1.7537117 -8.560183 0.16289413 -0.29109222 -1.4724008 1.2129204 3.599548 3.8277338 8.3333435 7.466979 3.5943499 -4.115773 1.8849162 -1.3176569 -8.8855915 7.765818 10.704096 -1.7310007 0.22083807 11.822572 -4.733762 -6.4902534 2.845934 2.165266 -2.557358 -0.41888264 2.9324007 13.361863 -2.8450718 -6.184564 0.050574437 -1.3320864 5.1671 5.7154503 -12.7951765 -1.976069 4.402383 -4.6255126 0.88387114 -1.498968 -2.4767158 -9.261731 5.219146 0.8999574 -2.6777894 3.434461 6.570729 7.522333 0.21763626 -6.1582804 2.4188023 -2.4155102 -8.570189 0.69842386 -1.9232838 4.740259 5.526575 -3.8243375 2.18799 0.24387522 8.759826 -2.5068452 2.6754313 -3.196249 -5.2252107 8.28751 6.9963694 -10.28439 -14.556147 4.597282 0.8866004 -2.4561822 2.574651 5.8753767 3.8559103 -2.7819312 4.3173714 3.9690576 9.734214 3.754524 11.460228 -3.2952178 -3.9257295 -0.98642814 -0.87408054 0.9394107 4.36717 3.059575 0.97539407 -4.0302715 1.0007721 3.5424619 6.332161 -0.24886096 -4.4803863 2.6704397 -0.19741976 3.6906233 1.8915673 -1.1522161 -3.0008519 -2.109218 -4.329222 -1.9534237 -0.42538005 -3.3320558 -0.12151027 5.24889 -1.0438113 -2.6714683 1.7786562 -4.4745646 2.767719 -13.627888 0.87202287 -3.69486 2.7447245 -5.6869564 6.2174826 1.6725261 1.927186 -5.0100183 -4.7365475 6.552171 -1.0753434 7.128476 -1.3451694 -1.0393842 -0.6668261 -2.770903 2.4364889 3.1198702 -2.5830996 4.279142 2.1449187 -1.56595 -1.5405707 -4.714677 0.7499348 4.9900947 0.5276277 0.48300377 3.4995186 -1.2934222 -2.059511 4.257928 -2.2472463 -2.1364644 1.2837775 2.0132213 -2.5751493 -1.0912479 -0.17059216 5.2287116 4.926827 2.2716742 -1.2173649 4.99184 -2.3092399 -1.6989155 -5.033749 1.2399414 2.3729026 6.106963 2.44203 2.1432946 1.3322546 1.8595129 -3.706002 -7.273331 1.451422 -2.3192234 1.1570544 7.280478 1.3523421 -2.4267485 -0.9394756 4.208658 2.1760094 8.383586 4.3840437 5.2039785 -5.984188 -3.0575202 -10.733142 0.5723732 1.0231339 2.1297398 3.7543828	Phytanate is a branched-chain saturated fatty acid anion that is the conjugate base of phytanic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a branched-chain saturated fatty acid anion, a long-chain fatty acid anion and a 3-methyl fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a phytanic acid.
25245114	1.8804537 4.392753 -1.5942892 -7.9556184 -0.7362147 -6.113528 0.06954024 5.8253684 -3.1071591 4.61773 4.9210377 -11.297934 1.4917209 3.9637876 -0.31602404 -4.611694 -0.57768464 -0.65136063 -9.809312 1.5300719 -7.1585326 -5.6410036 -5.915683 -8.881792 -6.135645 2.0916445 1.2873338 12.2139225 -5.4423366 -5.1511626 -0.06180442 -1.4049454 -1.5756836 5.129134 10.112067 5.3449445 -2.2327712 5.9386883 -4.1531653 2.4606953 0.6898526 -4.179718 -2.0958436 -5.614401 -11.209819 0.14394726 0.9556854 2.1381743 0.120244205 5.8246336 6.3306155 -1.0319519 4.265847 6.000686 5.5030246 -4.6309695 1.0151055 -1.6016493 -1.8624514 -5.3643723 -0.8459786 -10.009639 5.8677073 13.531515 -0.545287 3.6232543 2.7138126 -0.68634725 4.291468 -0.9381298 0.08179074 4.3815064 -10.401799 3.3362885 -2.5882943 0.5966871 -5.6426134 6.598007 2.363607 2.4570982 -5.7567716 1.2072446 -1.7666398 4.221287 0.9881526 -2.4969192 6.0913677 0.7908591 12.522457 -3.0933993 -1.6500589 2.2308726 4.473394 -1.352312 -1.0243877 3.492722 2.612605 0.8667758 2.3008187 3.84085 4.513423 4.003659 -5.8811274 -3.1237993 -5.102684 2.193394 -2.10164 0.99859357 2.1103332 8.3437 -6.0084224 -1.4006116 -8.742021 -0.25926125 0.2832464 -2.368289 -1.4159411 2.8507853 4.442793 9.590639 8.672303 4.3355327 -5.209685 3.4639146 0.3591283 -11.376921 9.597443 11.168308 -1.7966506 4.0451684 10.907973 -3.1822612 -8.465025 5.199625 6.4972987 -2.8552384 2.1532454 3.4600477 15.343717 1.0865434 -6.137627 0.48172513 -1.5970323 5.9309287 7.60281 -16.61301 -2.930795 6.9416933 -9.045511 2.5010002 -0.069625854 -1.7233343 -12.387899 5.7567587 0.7717158 -1.1262295 5.652636 10.487083 11.376286 -2.507699 -7.7229147 2.453645 -5.5933557 -7.9156995 1.8684785 -1.4161727 6.783563 6.351057 -5.3860188 1.3698153 2.7083683 10.640244 -1.372052 1.4171014 -4.802075 -5.721359 11.3990345 7.2924337 -8.54113 -11.525448 2.1322472 0.4609238 -4.1259437 1.1875544 8.237361 4.194934 -0.6723026 1.9730129 2.6205673 6.6184835 2.6858497 12.437445 -0.37677908 -5.0906687 0.07927078 0.8156348 2.945728 2.8548732 0.683542 2.0207443 -4.3129625 0.010937236 5.788918 6.621591 1.2271281 -3.0280957 1.8996301 -1.069068 3.6570778 3.2174706 -1.67484 -1.3402386 -2.118754 -5.746953 -1.2688915 0.16786006 -1.7100815 2.2664475 8.784833 -1.4978888 -3.964343 2.2878008 -4.920304 3.7031732 -13.25871 0.5951722 -4.9895706 2.9509258 -4.2209244 5.0672755 1.4770241 3.1561518 -5.485217 -4.3395925 4.0664487 -1.2088839 7.18536 -2.603132 -2.5194244 -2.9850724 -3.0490346 2.8247252 2.707538 -3.482053 4.2961855 2.731544 -2.1395495 -2.5463283 -2.8078203 2.4820743 3.7734237 -0.07231984 0.9905505 2.5602913 -0.29055563 -1.7103226 3.1320064 -5.4749317 -3.2399251 1.1982704 -0.1503753 -4.315493 -2.064549 -0.2270588 5.815157 3.7016866 4.161955 -1.1277689 4.1827903 -3.3851862 -2.0379639 -3.5889432 2.282825 -1.3301873 6.4693613 6.3264146 0.1676518 -1.6511779 3.4641554 -1.9273062 -5.861343 1.4211009 -5.434885 0.6542499 7.0407715 -1.279982 -1.6836524 -1.2899858 6.2410192 3.249607 7.1907353 2.0819485 5.5344415 -3.7348557 -1.7757475 -9.325813 -0.5903117 2.7939851 2.832324 4.6964836	Phytyl phosphate is a polyprenol phosphate that is the monophosphate derivative of phytol. It derives from a phytol. It is a conjugate acid of a phytyl phosphate(2-).
181744	5.395452 8.198559 -4.3990173 -1.7874525 -9.515631 -5.6280184 -6.489966 0.8010071 4.7475696 10.720925 7.2925854 -7.433514 -1.638109 18.782803 3.0451586 -0.68526983 17.470366 -1.8181252 -17.587215 7.077625 -5.1066637 -16.050922 -9.520275 -2.0588875 -10.204495 1.4680663 1.4060034 18.25173 -1.8297908 -7.6772995 1.4386059 -1.3062919 1.0721267 11.319278 12.709851 3.436662 0.010057002 5.014118 -6.303007 -0.5513567 -6.4298143 4.016784 13.992654 -4.9940386 -3.200237 -3.4282734 5.0386243 -2.148471 -2.1199994 6.787406 9.714977 -6.595909 8.095697 3.00598 2.8653464 9.716914 -0.23468488 3.937718 -1.9167302 -1.5869287 8.1019745 -7.842962 -5.8489733 14.294446 -3.7213633 -4.6954894 4.8479605 8.363349 0.87345606 -4.332535 -3.2448235 2.6121404 -9.601449 -0.23729855 6.7425094 -4.015371 -6.0969973 16.19104 8.733798 7.9095063 -3.3517704 -3.5046558 2.8243473 9.45724 2.861882 -5.633035 5.2953286 -5.0920095 15.139086 -8.105762 2.035157 -1.0984117 -1.2749703 1.0530046 -4.5290494 7.8216877 3.640699 5.2054443 -4.4253674 -3.4881399 0.12868196 -11.310508 -10.842417 -0.3097962 10.057878 5.5806684 -5.678643 -6.1835527 -2.8196442 8.842729 -11.147272 1.6652802 1.1281835 -4.2507463 9.727193 -4.619213 -1.7765994 -1.7090892 8.229966 9.344269 4.1140947 1.7141607 -7.452899 -4.7472925 9.195086 -14.757604 11.769587 5.144469 -5.0322924 11.4901705 5.334707 1.3002189 -13.681281 2.3783488 17.126013 5.8007326 6.794248 4.8846583 10.688133 14.381851 -7.462951 -1.1700628 -2.126926 5.963307 6.9769845 -7.4022193 -9.747717 7.510986 -6.784874 -0.26040652 0.17859763 -3.0416718 -16.856335 4.2578564 2.289694 -2.2022753 9.594166 5.9838634 6.8628993 -8.005347 -7.5954485 4.785051 -9.561813 -4.224556 -8.594527 -1.7637565 16.225016 7.0201583 -9.96339 -5.744357 2.3313155 8.509908 4.31793 -0.09717782 -2.2684765 -3.1157036 4.652157 10.892949 -1.2116246 7.941045 -2.2496963 2.2767086 -12.191788 -1.4890138 3.4534805 -2.8306336 -6.772617 4.245178 2.922906 1.3120563 7.122936 7.8619747 5.1646776 -5.0191326 3.6313705 4.6592574 7.930257 -2.2727091 2.0715227 4.916637 2.1609929 -4.363938 4.686626 9.816446 2.992495 6.936808 4.1667347 -5.727338 5.3631988 5.9574065 5.511832 3.7914705 -3.2330148 -4.8809266 3.4882076 3.916108 -0.35813975 -1.2217499 -0.2847878 1.9417374 4.47757 -9.835638 -4.282664 2.9183044 -5.272458 -11.585953 -0.4336083 0.3423499 2.8159919 -0.09097919 3.9839487 3.3554022 7.956101 -3.2885582 0.9583936 2.7023506 5.5719395 0.14124812 -1.5885092 -11.507408 -6.1947227 -3.423377 -8.0018635 2.226767 -2.5511916 -2.7040117 1.8845937 4.2439837 -4.106161 -7.100915 6.1964636 4.9326954 -3.276921 3.1125693 0.042944744 6.1103377 6.618386 -5.5572815 0.3111523 -0.38277614 -6.9920526 -0.5007973 -7.4810333 1.4965769 -6.3430104 -3.7936192 5.896558 -2.323162 6.2995586 1.0803812 1.8820304 -1.300307 -2.6911612 10.974237 9.043396 -1.3120191 -1.2689985 2.806872 -0.23728937 -7.349482 -15.011843 -4.957638 -3.2901828 4.0996475 4.3319106 -9.450911 -11.864696 -0.82484615 13.949962 5.6119733 3.417131 -2.6137455 20.326754 1.5470479 -3.2940707 -16.591429 6.067115 -2.281095 2.4875853 9.519921	Ajugalactone is a steroid lactone, a 20-hydroxy steroid, a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 6-oxo steroid, a 12-oxo steroid and a phytoecdysteroid.
46224578	-4.2054358 19.20837 11.432321 -0.1994766 2.0860345 -48.77397 4.7709413 -1.279922 30.273575 9.409017 -2.876828 -13.371348 -24.792517 20.36059 13.207068 -7.310042 13.0285635 -19.481459 -59.279392 27.889894 -13.429979 -33.228287 -26.185822 -11.698046 -23.309532 6.2913923 4.1779222 13.9232025 4.14956 -11.942242 5.1340213 -3.114402 7.6312428 20.595943 42.810028 -2.3041568 -12.521162 23.906017 4.8411355 -0.95079577 -28.835072 7.286463 -5.7067704 3.2376742 -6.2358375 1.6402338 -2.633173 17.273994 -2.1649833 50.41103 15.910955 -7.4717197 23.487358 1.4285339 35.29599 1.184654 -10.28978 21.854311 -9.662134 -4.867408 8.811351 -18.40432 0.20231909 13.557427 -12.7566805 -2.7520676 8.153004 10.777401 -3.5493608 -19.9135 1.240067 11.50039 -19.355614 11.797247 2.0662358 -15.997405 -38.25235 28.884022 -4.0756397 4.873057 -17.939657 -16.824308 -11.648431 5.5739017 11.590028 -2.842682 23.240803 6.7299285 17.267796 -9.305365 -1.1650271 -2.5971782 -1.9488904 4.2536817 -2.2393742 -14.313217 19.226805 8.846613 0.3238781 -8.556858 22.081318 -1.328007 -32.66157 -0.37083837 23.38285 11.812679 0.18781462 6.077934 4.8087783 8.425467 -16.019354 16.389698 13.341404 -6.55514 35.598297 -23.029364 -12.044073 10.321469 25.456903 19.096636 24.213034 8.311029 -30.140692 -8.360662 13.252937 -47.3589 35.918278 17.923626 -30.365482 17.849356 -1.3738859 8.002405 -25.679543 36.827255 52.005913 12.513447 14.744755 -8.127476 32.957905 32.123432 -21.987782 1.1378579 11.270474 8.778447 53.194416 -14.658854 -19.869785 37.369278 -30.443644 6.9430957 23.961552 10.173 -22.006021 7.507859 -1.6323476 16.764196 44.19122 24.024298 45.685368 -9.79957 -41.793503 3.1212926 -19.167074 -0.66361684 14.106705 -5.568199 69.27469 16.014343 -23.112043 -0.9183903 18.593155 26.19005 19.317156 -7.9857473 -7.6924763 3.6572642 27.786615 26.80033 -5.9119434 -2.256976 -27.439623 6.181795 -23.447332 -0.7797332 2.6894143 -10.265133 10.667374 -21.599947 7.8365054 -3.6755655 14.528259 12.97281 4.3607574 17.663193 1.355745 19.451527 3.1854932 1.9556551 4.291587 5.3873186 4.8767433 -2.2766144 13.629785 31.54364 14.579227 -2.5758746 -8.512273 1.5134879 -1.1393998 20.963501 5.356546 -5.6161513 -20.50156 -10.417622 -13.815584 18.936813 -4.3125496 1.7891952 11.829687 -17.437046 -6.9406724 -6.2683454 1.3806419 23.030582 -8.7248745 -25.277718 -23.513077 5.4517937 13.63723 9.406367 1.8151294 6.27709 9.238276 5.985227 -7.130765 2.0826755 28.756132 -1.5502849 -32.950176 -14.363906 -10.106965 -5.9151053 -2.095069 -3.5478458 21.293695 7.3330493 2.861168 -17.413122 -5.3248873 -4.9675717 7.292136 7.568977 -17.170141 13.147596 18.763441 21.298662 -1.2069604 -36.597607 -17.46041 9.759926 -19.298475 -15.328225 7.9013815 -1.4091655 5.006645 -11.304776 18.015514 11.29703 22.046354 -3.2618442 2.6818228 2.625465 0.8394291 0.7054666 38.12389 36.064194 -2.012945 -17.04097 16.900137 14.771122 4.364039 -9.447699 3.221675 -0.7769999 24.14659 -21.382757 -15.260808 -11.518583 29.576517 9.127894 7.941621 -12.125518 41.537716 -2.1473076 11.666835 -32.992104 -4.6984944 -9.924482 19.556223 8.684424	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp is a linear hexasaccharide consisting of D-mannosyl residues connected exclusively by alpha-linkages, obtained from acetolysis of Candida parapsilosis cell-wall D-mannan.
25245928	-2.5354066 9.6059675 -7.0593195 -2.662078 -8.843387 -16.753246 -10.895951 -0.48385596 10.475726 8.02349 5.5160666 -10.130672 -4.395292 24.12503 11.26506 -1.9180244 15.53005 -3.5956233 -30.532595 9.818056 -7.5806704 -23.575502 -6.192794 -4.760013 -7.3811 0.78747135 -1.7284436 19.93566 -2.9754703 -13.585623 -0.34711146 -6.759494 5.387989 13.089682 16.051056 5.5228004 -3.144129 12.811249 -2.804154 0.12027666 -4.4716268 9.199156 3.7128017 -16.179852 2.713948 -9.48006 6.2393446 -4.2931266 2.7705178 16.011326 16.089432 -8.994129 14.541818 6.030825 9.641387 5.7727256 -9.533464 -2.0352433 -7.8909965 -1.7079183 6.151454 -7.458986 -6.0066285 11.154422 -7.515314 -1.3275404 6.8041353 15.234855 0.8810038 -2.2730775 1.4469064 4.163381 -15.660751 -2.4545872 -1.5468662 -10.0247135 -15.796129 17.79064 12.193124 18.76394 -6.105782 -7.4502463 1.3122267 7.2879367 3.4956992 -7.8617687 2.9829128 -6.016216 17.322136 -7.382776 -6.5607023 -0.683191 1.2222574 1.9505419 -3.565887 7.36525 6.6422915 6.0705504 -3.7330139 -5.992717 4.0943384 -17.935846 -17.653667 -2.9391844 11.395898 3.805609 2.167405 -14.990314 0.24540362 2.9036806 -8.324136 0.5097168 -6.4831805 -3.1935284 19.343346 -7.6942406 4.2880955 -0.4023305 11.388054 11.219084 11.124904 -1.1762336 -10.332652 -5.6643653 13.803966 -24.855762 24.222624 6.0278697 -10.814545 13.0325985 8.868962 3.9126728 -18.843618 11.385976 27.225449 11.446829 2.5122762 -1.141938 15.1175375 23.236856 -6.4171352 -4.9927864 -10.28198 5.5035896 18.603083 -13.365987 -6.5048776 9.952104 -14.073593 -0.5200889 7.640805 -2.5013182 -30.961317 5.614934 -1.7517796 0.3151494 18.478783 7.339783 10.087282 -12.247342 -14.966267 6.177324 -5.661256 -5.9988475 11.348076 -6.299404 23.94227 15.447608 -18.460207 -6.0945973 5.6329613 15.6310005 9.005259 1.0757434 -1.8572955 -5.5486403 6.4770317 12.4683895 -1.3261942 2.7516813 0.13918135 0.07766295 -16.3337 -8.77403 3.8768477 -12.203124 -17.620333 10.657554 3.7502775 3.9029114 11.989966 6.8385973 1.1395626 3.452838 -2.4400897 -3.4196794 9.271514 -5.1084313 0.0981329 1.9483275 -1.5878396 -10.994742 4.7117667 18.04024 0.22065642 2.568403 3.789223 -5.5225115 9.857681 8.433583 -2.0718572 7.498845 -1.4296002 -7.006725 2.550526 2.2702854 -1.6868359 5.6588044 1.2522589 -7.4092045 2.73429 -13.374337 -7.316204 2.417701 -10.843558 -11.081182 3.2631416 -2.5597856 6.3513484 -5.900222 9.70182 15.2668 5.7747774 -7.3292446 -1.8578151 0.29739296 6.4208817 -2.6142821 -7.392408 -9.994811 -2.4210844 -5.297501 -9.695954 1.0639719 3.0756764 -6.739577 5.276166 1.1884832 -5.6969233 -10.572329 6.684546 7.192731 -0.67153025 4.8079247 1.1609946 4.694676 7.275431 -12.5166645 1.9865237 -4.8676167 -6.6160617 -7.3878794 -10.114605 0.6199102 -10.79178 1.9533732 1.1422532 -0.33924228 3.1139808 3.33197 6.486079 -6.021159 2.912732 14.002773 14.382174 -2.5412111 6.781478 5.4705143 2.6031842 -1.3077419 -19.257744 -8.253314 -8.037908 11.826033 10.603597 -13.250635 -2.9431896 -0.8556219 12.543746 3.636396 2.9285614 -1.7202253 23.12518 -5.8678656 -0.5657419 -19.022194 3.3157015 -4.674995 3.2688358 11.009237	Rifamycin B(2-) is a hydroxy monocarboxylic acid anion arising from deprotonation of the carboxy and 5-carboxy groups of rifamycin B; major species at pH 7.3. It is a conjugate base of a rifamycin B.
86289621	10.355293 22.620398 7.79045 -12.123297 6.898568 -25.517988 -7.276472 18.415533 -0.27935457 17.119827 22.70501 -17.731865 0.74816924 6.3646393 5.4655313 -13.636015 6.1656976 4.3778553 -36.51522 10.960732 -22.526905 -18.781609 -17.378248 -24.0602 -18.866676 12.865206 4.7638044 23.804548 -12.1085205 -18.585209 -0.78344357 -6.302627 0.7121266 18.501135 25.710339 12.558435 1.571277 27.256683 -1.4624934 9.831937 -13.12191 -8.499979 -4.465605 -9.30522 -23.497566 2.691884 6.9755716 1.4215096 -5.3815928 10.484634 27.37834 2.370252 18.718987 14.510312 20.522648 -11.187863 2.8835995 -2.6958308 -8.367512 -14.37658 5.288339 -19.096573 8.055916 21.86394 1.8170894 -0.2021113 7.468505 0.34099472 8.366883 -3.22269 1.8417542 4.973511 -21.846067 10.001787 -3.103578 3.9961298 -18.830946 12.241422 8.287117 6.427643 -12.247763 -10.81294 0.0043086857 13.815116 3.6831174 -2.3482468 13.268544 9.351665 23.605654 -14.0388 -2.0135024 3.7677426 12.099069 0.71090996 -8.359466 -0.75804996 15.126134 -1.2504663 9.058868 8.496247 12.891533 11.211914 -13.972583 -1.5692744 -9.665469 1.6745974 1.9785082 -1.4037402 11.78545 27.219515 -21.54618 -1.0451856 -18.873934 -4.790237 14.840413 1.0520854 -6.2552786 3.8006744 18.712069 19.7357 29.145422 -1.2644724 -24.980928 -0.28543726 16.370096 -35.825188 32.921658 24.317722 -2.8844125 26.687048 20.9209 -6.801834 -19.251446 19.87792 28.970263 -1.1038578 11.53734 0.7937253 34.36907 15.972382 -4.4846272 -5.2671375 5.503771 19.492918 33.012287 -33.113377 -7.699621 33.482452 -28.051908 2.5326786 15.039992 0.6500323 -28.035492 3.327531 -8.605405 6.827816 19.065786 26.879498 32.65797 -11.471355 -20.811184 6.1103406 -22.647505 -15.452464 16.03866 -10.497859 27.77049 19.273937 -20.957905 4.4560223 8.978121 17.749233 9.452267 -5.390497 0.39310768 -6.2727776 31.99591 11.905563 -6.755204 -12.961978 2.2383645 1.5028024 -9.62318 -2.8197565 16.941284 3.3380868 -4.9943476 -3.48016 7.32079 6.0427823 14.859534 21.881353 0.59329176 -3.806174 -6.828497 7.0762014 4.6985054 1.1115291 1.611662 0.2514213 -12.064036 -10.343486 13.113563 17.949574 4.6193037 -1.655146 3.2525156 -4.50709 14.007236 11.947218 -1.6835576 3.6760285 5.111325 -4.4659452 0.78628063 7.8037763 -6.514164 3.7426386 18.710192 -3.4916255 -5.3701687 -1.8130655 -13.20976 10.026765 -29.567608 -7.4701085 -8.628712 -1.594582 -3.4465096 3.0854056 0.01720646 13.953021 -8.020936 -10.271549 2.9863796 2.10335 26.547163 -5.9474115 -5.8345423 -6.0265403 5.8512225 -2.284133 0.8995394 -8.92686 13.439074 2.833081 3.9122891 -6.8651204 -6.413898 7.664095 19.055378 6.95092 5.102035 1.5235904 -0.0934165 4.684509 10.947577 -23.100777 -11.208959 -8.6081505 1.5562135 -11.832143 -4.593037 -6.6945996 10.337612 -3.261034 7.839268 -0.97742224 16.117582 -8.222984 -4.63001 3.6197758 14.576593 1.3070226 20.314146 14.44375 -2.5014095 -13.977403 6.94705 -0.6039685 -2.3251488 -5.118461 -12.081335 -0.39348298 19.579535 -3.1237788 0.8160309 -10.138447 12.759509 1.2143457 21.433338 2.8000882 18.054848 -6.138604 7.7416196 -18.962051 0.7907237 9.547946 7.4650674 10.164564	(8Z,11Z)-icosadienoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z)-eicosadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (8Z,11Z)-icosadienoyl-CoA.
5280666	-3.821938 1.9297941 -1.2120126 -2.6086297 0.41870293 -8.321632 -6.480655 2.4821343 -0.5897282 1.2534053 8.544868 -9.611997 0.73439825 13.385328 8.377985 -0.8015656 5.419099 0.45329973 -12.489212 5.8682604 -3.7799659 -5.270966 1.6155739 -6.0197344 2.480504 -0.58335197 -2.191893 7.823929 -3.51179 -2.2966394 -0.16939715 -1.4372814 4.9705496 4.371882 0.14059958 4.400947 0.4941487 2.0757833 2.0580664 -2.2798164 -1.3711569 1.7734184 -1.678822 -7.5152926 3.2481332 -2.9542031 9.275327 -4.732427 2.6132734 8.23231 6.829599 -0.88193417 2.7710729 4.2103295 -1.643116 2.3707488 -6.970091 -4.7417192 -3.7173352 -1.234088 -4.066314 -3.3535213 -2.6964197 1.475364 0.056343995 -1.9523351 1.2049354 2.2764173 -1.3340108 5.0908237 4.454759 -1.4333438 -0.4195066 1.6081276 -3.2219322 -4.4663544 -8.067244 11.693688 8.133011 7.7252717 1.0560942 -4.9491224 0.400038 0.032100283 1.5432644 -1.2075467 -0.86069417 -3.0539565 10.816283 -4.42291 -1.7249374 -7.558807 -0.33199972 -0.7318605 3.0097747 0.89078176 1.5478214 0.76363266 -4.74763 0.36464462 -0.9260591 -7.969341 -7.567573 -2.230058 5.400346 2.0311813 -0.30058575 -5.457054 2.8698947 -1.1688569 -5.379421 -1.7947409 -2.6131701 -0.34605062 8.366834 -4.0811586 1.1969374 -2.204472 2.9291854 7.1573954 4.909546 0.36121565 -4.9733324 -3.1332743 8.35364 -6.9947658 4.7972507 6.2286496 -5.612276 1.6096101 2.561193 1.7313095 -7.9146795 -0.23459342 10.915932 6.4336743 -2.2814133 -3.7961538 3.5851839 8.273228 -3.8440034 -3.0356464 -2.1586554 5.4827466 11.155931 -6.4935737 -1.0590645 0.11740728 -6.4010715 0.5637106 9.484253 -3.4585853 -14.795304 3.071022 -4.907835 3.545575 5.984398 0.89336526 -0.44798887 -8.552534 -2.9436264 0.40606773 -1.6551344 -3.4265704 11.355283 -3.6786363 10.934237 5.044742 -2.4125638 -4.7289977 0.41025245 2.8400488 6.464519 -2.6480916 2.514449 -1.1739593 4.926063 1.1313628 -4.436626 3.6098528 4.9096665 -2.4166875 -9.37017 -3.5650153 3.954786 -2.4280803 -6.610953 3.9486153 -0.16677839 2.3177264 5.1622963 -1.8206478 0.6842653 0.5831914 -7.7386622 -0.84753126 3.7068946 -2.564659 -2.1732533 -2.4467988 2.008548 -8.427016 1.9960455 3.029976 -1.6021864 -0.48745814 -1.6943287 -2.1499693 4.8696604 2.6053379 -2.4355698 6.626215 0.3693112 -0.112391025 4.1502695 1.6226178 -1.1718721 6.0566564 -1.4314448 -4.038008 2.2744637 -9.138019 -5.8948307 -2.9481387 -6.221999 -1.5227262 8.306534 -3.6531644 1.5883914 -6.1337266 4.0635214 10.419834 2.9069595 -3.0613387 -4.57274 -0.32754034 -2.274344 1.8272111 -0.2589551 -2.85442 0.8128474 -6.5089426 -5.8042603 -0.38005525 1.9728653 -2.3227873 4.214353 -0.79515034 -3.2624836 1.7024843 1.0195843 6.5189314 4.689273 0.81727237 -4.0822506 -0.7304145 2.650884 -5.681355 1.2071056 -7.49437 -0.08362809 -5.5388145 -5.783124 5.4947753 -8.446283 -0.25243786 -1.7588644 0.6807173 0.68397963 6.1211996 4.3022304 -3.840005 -0.4301638 11.385644 9.958278 -2.4336486 4.9478683 5.77878 2.801047 -1.1954565 -9.192322 -7.168873 -5.5432286 7.0888677 6.515748 -4.620484 3.8429053 -0.08165221 8.048106 1.838318 0.2776121 0.9279576 7.0130095 -2.5428944 3.078437 -3.56089 1.9367514 -3.1972709 2.184993 4.51965	4',5,7-trihydroxy-3'-methoxyflavone is the 3'-O-methyl derivative of luteolin. It has a role as an antineoplastic agent, an antioxidant and a metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from a luteolin. It is a conjugate acid of a 4',5-dihydroxy-3'-methoxyflavon-7-olate(1-).
148177	9.139122 7.4035006 1.2193633 -7.27273 2.66122 -4.464 -4.5815806 5.4405785 -4.009849 5.0744753 7.990253 -8.686981 0.17145567 1.6344638 -2.1660028 -2.6173658 1.0358102 4.941602 -7.7305164 3.0041897 -7.762103 -3.4587495 -4.3878393 -13.499514 -5.742936 7.1649613 -1.2202508 14.092874 -7.1814017 -4.2608747 1.7278038 -2.8738492 -2.5849922 7.0388174 10.376447 3.3068767 -5.144535 15.353417 -3.5015771 3.2551105 -5.660996 -6.689614 1.9338037 -1.6777561 -9.030099 -2.5731592 1.1478099 -1.2783232 -0.39922094 4.116503 9.644191 0.22738421 7.3146935 3.5634143 6.4249554 -6.8002615 1.2227106 0.47766304 -2.357296 -3.4297693 0.87142736 -12.103826 -0.1040866 16.956686 7.4011393 1.7922447 -2.2073207 -3.44072 4.1522727 -1.7382643 -2.4604692 -1.5518942 -5.395583 5.7029195 0.019754294 -0.26751685 -4.801704 9.316058 3.4969783 1.634491 -6.9006805 -2.536278 -0.063648745 6.7995644 0.8652008 -2.2386997 6.4327364 2.1127512 18.730568 -7.606458 2.070587 5.3960934 3.9573226 -0.43233952 -3.7975898 0.44943777 3.9651358 -2.1595895 7.6229424 8.564132 7.574078 2.9788492 -7.790357 0.4927877 -9.341027 6.5685897 -0.37680298 -3.663912 2.8120105 13.464276 -8.269464 7.2546706 -5.4208794 -0.14271891 4.5915174 -1.0487624 -3.2765906 2.2655845 8.442578 9.255693 12.497199 3.8692398 -9.564005 -1.1434809 6.839877 -19.355896 11.832351 10.071147 1.6397533 10.64934 11.016128 -7.6666474 -7.444514 7.189515 8.462902 -0.7866015 10.1452055 4.8992314 12.926112 1.6235828 -8.230954 1.9898301 -0.5821104 3.8913088 11.009093 -14.448996 -4.9075885 16.096376 -9.83365 2.635955 3.2800424 0.018673465 -6.574638 0.22403915 -3.7745051 4.1923265 5.4954753 12.702873 15.744751 -1.1541824 -11.33538 2.4094448 -12.021131 -7.229491 4.293493 -0.31498212 9.048395 9.8195 -6.9294477 6.479043 6.777396 10.268227 0.3909296 1.592794 -4.063459 -1.0146459 12.857399 7.799065 -10.22669 -9.9003725 -1.1142137 6.5767355 -5.4173007 -1.83076 7.077568 4.19166 -0.3603884 0.22625713 5.003874 9.440055 4.832628 14.931844 -0.36779177 -0.96928215 -2.5896618 -0.05946839 0.8565657 6.0894375 3.8670049 4.0864987 -6.3468337 -3.2536552 6.9719567 7.8156857 5.5408525 -3.7283373 0.5356164 1.6578271 0.13833751 6.7481575 -5.900087 -4.6529665 2.2665348 -8.433232 -2.3223317 1.1818538 -5.886847 -3.0903087 8.935036 -2.1084583 -1.6469978 2.0190861 -5.861933 3.200871 -15.616121 -3.7267416 -4.419785 -2.6269162 -4.7994714 8.177643 0.7187065 3.3877358 -2.1574585 -4.791914 1.944486 3.2814837 12.087193 0.93812764 -4.43971 1.3658679 -1.44252 -5.703635 2.7382016 -3.4042332 1.2634151 3.7645636 4.8271017 -0.3762953 -3.1698558 4.2938423 3.793942 1.0959097 1.4643018 -0.38287956 1.2166792 1.6667805 6.6364264 -11.262067 -6.048143 -4.4723196 -1.0948122 -2.4087908 -0.78263736 -6.331638 5.604515 -2.8631449 -1.9935005 -7.555417 8.654266 -1.380755 -5.6849256 -4.277756 4.1599035 2.1875134 4.4437556 7.2425056 -5.6714077 -9.80652 4.863128 -5.691517 -5.8992286 -5.869084 -8.342958 -3.2586637 7.447445 -0.03421721 2.1965113 -4.192848 5.4848433 3.6017878 8.0437565 1.9424653 8.882083 -0.63553315 5.9339094 -11.70436 2.310224 -0.12459238 3.4305696 8.062766	Perifosine is a phospholipid consisting of 1,1-dimethylpiperidinium-4-yl hydrogen phosphate in which the hydrogen is replaced by a stearyl (octadecyl) group. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a phospholipid and an ammonium betaine. It derives from an octadecan-1-ol.
139989	1.5319539 0.51886874 0.005896464 -3.692457 -0.3247459 -1.4274412 -1.8593683 0.9480981 -3.3776565 1.3406942 2.1748357 -5.525999 1.363224 1.8306293 -0.8473222 -2.1266413 -1.1531749 -1.2637415 -3.5782616 0.21152195 -3.8710394 -1.5778093 -0.12739697 -3.4341793 -2.2821503 -0.057758 0.33781606 4.9123454 -2.3965306 -2.8429909 0.9655528 -2.5019226 -3.1146896 2.3785603 3.7508936 1.7268783 -1.2992606 1.5753791 -1.4166076 1.9782411 0.4070986 -2.6192095 -0.76331127 -1.9427372 -3.7594109 -0.70810056 -0.05378505 1.2595459 1.5423709 3.48448 1.882957 0.35064197 0.7750063 2.23445 0.2671259 -1.3491231 1.9041524 -0.34163707 -0.6666916 -1.8381412 -1.0986149 -5.0476785 2.6420944 6.2250776 0.94372135 1.30363 1.8265066 -0.03135699 0.49392998 -0.30224028 -1.1985333 0.29204962 -3.8033612 -0.039030053 -0.88076365 0.10150492 -0.9803646 3.2448952 1.1459304 1.7236705 -1.982733 2.4035125 -0.30545807 3.4814115 1.1166935 -1.7675085 1.8538631 -0.52856666 6.1914783 -1.1406796 0.19207984 1.2020597 0.23396708 -1.1498699 0.31192726 3.3142476 -0.44009504 2.105307 0.30071503 1.8709612 0.7082472 0.9326699 -1.2348517 -0.23976743 -1.8854891 1.3476562 -0.7828833 1.3245562 -1.5919651 2.8953464 -1.8397998 -1.8276389 -3.898354 -0.8070617 -0.43721482 0.49775663 0.05964935 2.8886771 2.104383 3.202615 3.1298504 1.3702106 -1.4647362 1.2459414 0.40527308 -4.0940866 3.6889758 4.1867127 0.26824182 0.42116886 5.55026 -1.7290205 -3.9464374 2.501226 1.2926933 -0.6520463 -0.110094935 1.4972202 4.9620934 -0.25116134 -2.8687706 0.112216935 -2.2176068 0.8735211 1.9824984 -5.7785363 -0.9565802 1.6076144 -1.949229 0.8525114 -1.8928754 -0.8758476 -5.0758624 3.351276 0.7527851 -2.2219205 0.8602818 3.325903 3.5720758 -0.74021727 -2.4982843 0.7200017 -1.7331924 -4.034457 0.79052234 0.008586616 2.634847 2.955583 -2.0819907 0.5749074 0.626751 5.566183 -1.4882996 1.8801503 -2.563284 -1.563626 4.1537066 3.7091703 -4.6037984 -6.7353907 1.1882511 1.0849183 -1.1862656 1.150905 3.3923008 1.1368759 -1.3558184 1.8074999 1.5238643 3.9134436 0.19631788 5.1106296 -1.2422321 -1.6017697 1.4474031 -1.032278 0.7748623 1.3105865 1.2370652 1.3551818 0.25021717 0.16037075 1.3241324 2.8762648 -0.7344941 -0.961573 0.8246682 -0.7656771 1.4409246 0.9337069 -0.7820518 -1.6276052 0.12381093 -1.4653158 -0.9493088 1.0232272 -0.38641983 -0.8739331 1.4254497 -0.6508523 -1.601375 0.45911133 -2.1451156 1.7209783 -6.141594 0.95587 -2.4314091 0.91126126 -1.6692861 2.2925572 1.0765963 0.48632586 -0.75412446 -2.5509634 3.6939816 0.24369472 3.072405 -0.578582 -1.1029671 -0.9143754 -1.9801338 2.0957258 3.0585287 -0.89178777 1.685004 1.3457514 -0.28616 -1.264792 -2.3968983 0.28033233 1.2929811 0.33364177 0.32334238 0.5954635 -0.101643786 -1.6912963 1.0386853 0.42840147 -1.1788478 0.39408827 1.3816411 -0.16515043 -1.836417 -0.9508632 3.1274867 2.2951653 1.3446994 -0.57153225 2.9561913 0.13930392 0.7905197 -3.8514893 -0.35004047 -0.24700445 2.140479 0.13293207 0.7177721 1.5614421 2.3365552 -1.2122561 -3.0078723 1.1589427 -0.78171146 2.5152152 3.6851401 1.243185 -0.7846417 -1.0429778 1.8251952 1.3988944 3.7094996 2.4582725 2.7951953 -3.4073637 -1.2223072 -4.8850255 -0.2497189 1.0822423 -0.5311181 1.78487	3,5-dimethyloctane is an alkane that is octane substituted by methyl groups at positions 3 and 5. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an octane.
5281789	-2.1873848 2.3116908 -2.940256 -4.857402 -1.2295623 -8.1994505 -5.632193 3.879427 -0.5250867 2.5268066 8.374683 -8.923001 2.179422 11.858973 8.542761 -1.8120598 7.3131437 0.10868177 -14.43703 1.9902173 -3.1570034 -8.530187 -0.7673176 -8.145688 2.1780095 -2.4011636 0.62501305 11.122399 -3.78784 -3.0537872 -1.342459 -0.13667078 4.782446 2.4670734 2.7291946 4.6992784 0.8471528 2.3724031 1.435902 -2.8998418 1.0944244 0.08950648 -0.59360105 -10.18768 2.0758095 -1.9766433 8.545262 -4.2919707 2.221069 9.28993 7.2921443 -0.9437091 4.878221 7.084675 -1.1427656 2.8046622 -8.560061 -6.2636285 -3.9054692 -2.3139071 -1.768451 -3.529137 -1.5918546 3.037199 -3.2826285 0.110278755 2.696741 2.0770514 -0.82899463 6.5722938 4.749201 -1.2375185 -2.7651522 0.9344926 -3.080971 -5.566011 -8.668901 11.268244 10.042851 6.7511907 -0.0016270578 -4.881216 -1.0085869 0.694244 1.5820823 -0.74475235 0.1237483 -3.661964 10.260326 -4.012349 -1.9431239 -6.4393435 0.65037084 -0.0865795 2.0631378 1.4921192 2.830267 0.8353683 -4.8271294 -0.47957343 -0.202413 -9.327143 -10.106152 -3.072758 6.245158 2.510841 -0.6602074 -4.1827083 3.2849262 -3.3400898 -4.927803 -1.4770905 -4.5728865 -0.97987795 6.9193425 -6.735956 0.50981706 -1.7237747 3.8888881 10.992064 5.7834406 0.58348465 -2.9454525 -2.0758407 8.409117 -8.711041 6.3499875 6.693579 -4.8466187 3.7028427 3.8358548 1.4953098 -10.126129 1.4891416 13.0852 5.8055773 -2.6197915 -3.4486933 7.677046 10.957402 -5.9891677 -3.2039566 -3.1739197 7.6284018 10.506179 -11.56872 -1.5323175 -0.24708375 -9.660301 0.80530643 7.821204 -3.1363719 -18.134344 4.615995 -2.3489966 1.405003 7.8137546 3.7799153 1.534654 -9.84609 -5.0895705 1.7957176 -1.5695381 -5.9766626 9.050444 -3.398294 11.607064 6.145909 -3.4637046 -5.0866566 0.047137752 4.3697133 6.739546 -1.4024699 -0.46538904 -2.003169 6.3908567 3.3054748 -4.998854 3.5901551 5.153865 -2.991902 -12.009466 -4.5817103 5.243153 -2.5536656 -6.7175345 3.9414868 -0.8622552 1.8395605 5.5575314 1.3249974 2.1020794 0.8312894 -7.00865 -1.1879628 6.2871046 -3.1052008 -2.0091157 -0.9594136 1.9160151 -9.702255 3.1925368 4.66633 -2.1131039 -0.57773536 -0.13453582 -4.127833 5.539515 1.204474 -3.3704576 7.757231 0.5208429 -2.288349 5.2543545 0.90383387 0.6324117 3.771152 -0.63745373 -4.0726604 1.4822532 -6.444753 -6.593384 -0.9471054 -7.689395 -0.07681202 7.6955476 -2.9255836 2.4726782 -5.6171446 4.317149 8.773167 2.609154 -3.3733048 -3.7243416 -0.359416 -2.9971554 0.1958888 0.057086617 -5.4446383 0.6803604 -5.4649405 -6.0178037 -0.5380791 1.987035 -1.448459 3.5167458 0.29563087 -3.1012757 3.1225076 2.2570791 6.3543897 2.5976326 0.44887173 -3.6284337 -2.6667392 3.1478465 -7.830663 1.459336 -6.875446 -0.65454566 -8.5163355 -6.3898993 5.612728 -8.733734 2.238599 0.34794042 2.8882756 1.5689056 5.738458 3.198154 -3.0353491 0.31219032 12.944967 9.436052 -1.4732517 4.470107 6.324226 3.0486403 -0.92422223 -12.221766 -4.4008045 -6.8641562 6.39111 6.7816935 -7.115073 2.7700217 0.24579705 10.88238 3.6675467 2.2520533 2.1271093 8.542758 -0.6520009 1.2666833 -6.659473 3.8495235 -1.8922617 3.0291562 4.2068872	Licoisoflavone A is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 3'. It has a role as a metabolite.
5283581	5.1727486 10.963273 3.2261136 -11.809431 3.753032 -10.602924 -4.3945584 10.358072 -9.061934 6.391415 11.918664 -13.065547 1.9783264 -3.5840993 -1.8722366 -6.5823293 -1.2966015 8.8422 -18.156303 1.4338588 -10.845178 -8.352098 -2.2128496 -20.141405 -6.6303196 12.645006 1.8715367 13.481722 -9.857342 -9.335402 2.0612578 -7.4642186 -1.3062309 10.373083 13.144809 10.475292 -6.7383127 21.881138 -4.347532 10.344409 -4.3661714 -13.887998 -2.1095142 -4.322591 -17.456924 0.4075184 -2.8032322 4.8883486 -1.845188 9.952874 13.157081 6.557127 10.347073 9.587246 9.658318 -11.734632 2.558406 -0.8924677 -0.54292244 -7.574378 -1.9660357 -18.259325 5.0823812 21.831394 9.051395 1.5385294 -0.37149203 -2.8310008 6.155842 -3.3333247 -0.3095125 -1.6274203 -10.02321 9.625493 -3.2344277 2.2139416 -4.2155995 9.689843 2.0100033 3.1908224 -11.067336 -3.3678951 1.0389553 11.791109 2.291754 -1.4636958 7.0219126 4.799696 20.567947 -9.791763 3.6578507 9.29302 9.483678 -2.651267 0.44197035 -0.17654994 4.381399 -0.4512329 9.007223 12.127189 10.565751 8.9118395 -9.505845 -1.9314424 -12.993245 6.4424076 2.1879377 3.440833 6.711414 15.648838 -9.981109 6.4608197 -13.601165 -2.9403028 3.607366 -1.9521806 -4.901029 6.551947 10.476067 15.721038 19.828375 6.5169463 -13.836491 0.355455 8.408819 -24.117762 13.841968 19.289566 0.8373802 11.818491 18.87525 -9.084743 -7.9551096 8.557336 13.800229 -5.8819427 8.876554 3.3558168 23.127316 0.047390595 -9.031126 1.7307854 1.7210678 9.4371395 19.552748 -25.676006 -8.217459 19.61749 -15.299048 2.4557426 6.795938 -0.43277192 -13.403647 5.119109 -9.049001 6.214107 10.392314 18.644913 25.00841 -2.8515818 -16.563976 4.3793325 -11.472649 -12.1003685 13.2241125 1.1229707 12.227487 13.890475 -8.881462 10.598947 6.835858 16.91491 -1.022516 0.08307205 -5.27127 -1.6058632 24.93738 9.616987 -18.225634 -21.081339 1.0502857 2.631162 -8.879586 2.8581638 13.419275 8.1636505 -1.83983 -0.78855884 8.889297 13.894546 4.9125614 21.40382 -3.4211118 -3.0747495 -0.46866938 3.9051719 3.0279703 10.190141 6.6796207 1.4925177 -11.05168 -2.4875138 7.4063306 6.1513524 4.184653 -10.638447 0.880968 0.3973602 2.2637074 2.3142214 -5.322741 -1.3749758 8.242157 -14.246871 0.24927789 0.041593537 -10.926735 -1.7393262 15.555849 -5.8779287 -7.0490427 9.0590315 -7.7013617 8.406194 -28.155714 2.330304 -9.686417 0.7524579 -11.056911 12.250605 -0.18921925 3.692418 -9.483848 -6.569496 1.2550148 -1.085912 17.902273 -0.33836812 -8.372621 0.17372774 -1.1231403 -4.9104857 5.9007015 -5.3547487 8.293189 5.9797792 1.7135427 -5.57971 -5.722436 12.783069 10.220739 -0.7871675 -1.0893804 4.4034505 2.6870456 -5.4308558 10.046563 -12.523259 -11.516517 -6.3439693 3.406688 -9.282465 -2.087577 -7.189066 10.241139 -0.8598398 3.7529266 -10.081504 12.933919 -6.9715185 -7.874949 -5.3684096 2.4717925 0.7564688 3.3476028 19.74406 -7.012043 -8.2246685 11.859252 -5.8365645 -6.5058765 -1.5793086 -5.844157 -1.8289672 15.528555 5.303014 2.6704144 -1.5363572 11.208851 8.69318 13.9519825 2.0435796 10.469087 -2.3547137 5.381346 -11.154692 6.0634995 1.2969688 7.919721 8.4417095	N-hexadecanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is the N-hexadecanoyl (palmitoyl) derivative of sphingosine. It derives from a sphingosine and a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoylsphingosine 1-phosphate(2-).
6359	-0.5085651 0.09577629 -0.5103524 -0.14184137 -1.1419011 -0.31215668 -0.84516966 -0.12633733 -1.101665 -0.68691736 1.1958163 -0.25151607 0.12419747 -0.7233265 -0.66850394 0.55809224 0.1677706 -0.19631404 -2.7240536 0.74829483 -2.7531133 -0.43681806 0.20439517 -0.6363434 -1.2613804 0.57393366 -1.293458 1.7516232 1.3284911 -0.46027854 -0.9231528 -1.5072099 1.6077998 1.9272032 0.8957221 0.7673965 0.5794531 -0.12110405 1.0190976 0.3249376 -1.0439048 -2.9140692 -0.13753657 -1.8676022 -0.7338698 -0.36898237 0.88232255 -1.815921 -0.9477493 -0.3262502 0.93106383 0.26633897 1.4578542 1.1466062 0.7938776 2.253908 -0.8881761 -0.562864 -0.88975954 -0.55106986 -0.02577485 0.08670465 1.3336614 1.4579859 -0.20459706 0.85285115 1.5398068 0.104702435 0.3580196 0.84150195 -0.15103644 2.5041068 -0.024196468 -0.5642962 -0.82601243 -0.06472419 1.7130059 0.097859494 1.8733531 1.2222402 -0.1213889 0.0019164681 0.013526902 0.52579355 0.48419744 -2.2152252 0.64943993 1.152106 2.3729553 0.6937907 0.5793037 -1.1605942 -0.26046935 -0.05052993 -1.4471262 2.0256946 -1.0518007 0.070366085 -0.6285584 0.5964625 2.316118 0.5572933 -0.9064016 -1.1967363 -0.20705599 -0.020051047 -0.02844663 1.3606598 -0.9173341 1.649467 -0.27118525 -1.6695676 -0.072565116 -0.2799442 -0.90577203 0.53036904 -0.38631275 0.44024882 0.46151724 -0.17565817 -0.060967326 -1.6082994 -1.1685114 -0.28486025 -0.4340592 -0.73670936 0.97067636 0.88247085 0.10836081 0.145731 1.3115597 -2.0811558 -2.3270588 2.0422018 1.2737523 0.755953 0.5687041 -0.3727002 1.3109906 -1.4202931 0.52526635 0.386753 0.49277824 0.4434248 0.6862895 -2.2465136 -1.0839243 2.0746746 -0.22807425 -0.85045224 -0.63887036 -0.51813155 -0.31143582 0.18470486 1.0228639 0.24178109 1.6304497 -0.17192097 -2.0061836 0.5352336 0.3197735 -0.55812657 -0.87666947 -0.31313828 -1.0869703 -1.4847527 2.5692897 0.624025 -1.2430203 0.14046851 -1.198719 0.5175649 0.949169 -1.4658146 1.1827877 -2.2454114 0.7471185 -1.1980517 -0.965032 -1.1633048 1.1177827 0.71089166 -0.28746742 -0.2589957 1.0763277 1.0453477 -1.8911289 1.1395376 0.62407684 0.6486523 1.8016771 1.2489712 0.0825886 -0.7589999 -0.438818 -0.062867306 1.5481231 -1.3188581 -0.009708956 0.123075984 0.48037165 -0.38313377 1.777529 0.28684258 0.48533815 -0.3517254 -0.5721443 -0.35383892 -0.29189086 -0.3086092 -1.7520258 0.90549695 1.0372478 -0.17270035 1.9005296 -0.24872242 -1.628853 -0.37131923 0.023124553 1.813153 2.0168505 -1.3823252 -0.05869268 0.37481272 -1.0760926 -0.09406406 -0.3682981 -2.4984732 0.60038495 0.3073485 1.7469229 0.9930842 0.83500147 0.9216761 1.36438 0.1811125 0.7460294 0.705539 -0.8927452 1.5704658 0.16846122 -1.1700122 -0.2738191 1.6763573 -0.8321093 -0.6544978 1.0753909 0.51083905 -3.0120645 -0.759109 0.38723865 0.5884593 1.5834613 0.33647013 -0.6417108 -0.54573536 1.023192 -0.33463937 1.4352834 -0.03626953 0.19344378 1.4278351 0.8012604 -0.17284542 -0.4840625 -1.2325224 0.42713732 -0.25991488 1.5148859 -0.49780694 0.16710615 -1.4170527 0.33820683 1.4557219 2.8917432 -1.4569111 0.028525315 0.9601622 -1.9788842 -1.06432 -1.7158215 -1.0994215 -2.1305466 0.51496965 0.5623512 0.60509783 -1.4454027 -0.21027876 -0.44465616 -0.04685755 1.3799642 0.8711548 0.2890893 -2.8462899 1.4165155 -0.017716661 0.49188238 2.222697 0.87125987 -0.70041734	Bromodichloromethane is a halomethane that is dichloromethane in which oneof the hydrogens has been replaced by a bromine atom. It occurs as a contaminant in drinking water. It has a role as a reagent and an environmental contaminant.
70678627	0.6217865 9.855696 -7.0465255 -3.3517375 -3.8934226 -8.901785 -7.8245792 3.4370298 -0.8995195 3.6315863 10.562845 -9.934781 -1.1063099 17.375607 6.5071807 -4.3056984 13.442499 0.34753913 -17.380133 4.351139 -2.8001235 -11.27424 -2.0845597 -3.9324112 -1.1432354 -1.0826205 -0.78621495 16.304766 -2.2693522 -9.202245 -0.49946517 -3.3771038 4.6538186 7.790265 4.0685997 6.233434 2.6033735 3.7126822 -3.4254835 -2.9487023 -3.783959 5.3886824 7.4211817 -13.323363 -2.0721638 -6.4120407 9.519831 -6.390006 1.7453398 4.734036 10.451971 -2.6916318 6.8174357 6.7420473 -4.074925 6.181458 -8.385649 -5.8583016 -7.1200175 -1.7335502 2.6085248 -1.2533212 -6.020601 6.819185 -2.8351808 -0.92369884 3.715259 9.301503 -3.2225306 4.065594 -0.62531555 0.5200943 -5.3505516 -1.2558525 1.7993478 -6.6051526 -7.248557 15.3094425 12.258553 13.518574 3.4582007 -6.1255436 1.1994802 4.0079246 -2.4550245 -3.575679 -0.35992464 -9.987629 13.342372 -5.76834 -1.3059641 -8.607305 -1.7293767 -0.09187411 -0.6589566 7.1856546 1.420721 5.7141027 -9.353741 -1.9509085 -1.9426372 -16.744408 -11.3818655 -1.4775331 8.835052 5.27688 -0.46725106 -9.511016 2.5740376 0.5170585 -6.345959 -1.903332 -6.1137843 -7.2506385 11.741294 -6.4302855 4.009398 -4.1394215 3.0753179 13.342099 4.7142406 0.40422118 -7.2292347 -2.7395086 15.506761 -15.153577 10.887088 3.0458083 -2.5477524 6.2510943 6.6242766 -0.20856988 -12.873963 2.3514934 15.719641 8.214062 -1.1215065 -3.8915582 3.3026235 15.337867 -5.34858 -2.542242 -3.2968569 7.520216 14.412186 -8.326947 -6.6463695 3.810897 -11.130391 -1.5644319 11.247069 -8.8489685 -25.81295 4.966722 -2.3231916 -3.153049 6.7032657 1.0961773 0.2967605 -14.6234665 -2.5332768 3.923169 -4.682788 -6.0836344 4.482657 -0.8582296 18.648973 9.223981 -8.594859 -11.189797 -1.8806686 3.9868832 9.026035 -2.615485 -0.44711068 -6.4707117 3.9049764 2.5261307 -5.985675 5.1946487 5.615268 -0.6017752 -13.813734 -6.3886013 3.340973 -2.120034 -14.827126 7.7341285 0.11009118 -0.09797758 7.8615966 -0.61917484 0.54852194 -3.2042964 -5.601842 -4.4732776 9.69114 -4.5055256 -1.2394501 0.91702485 2.2915998 -14.859831 3.2097363 10.444935 1.742415 2.2638361 2.6603749 -6.196029 10.824208 3.5702639 -0.8309637 11.899651 0.2988894 -4.1417594 6.247777 0.58702016 0.279273 4.9653816 -0.87546754 -2.7743852 6.190348 -15.212799 -8.451508 -2.5236137 -8.970599 -4.884312 10.639672 -5.506973 4.5707417 -3.964306 8.100038 13.494397 7.290574 -3.9265099 -4.535254 -2.0077863 -4.3728075 -1.8734651 -0.42418155 -9.563645 -2.3920398 -9.344931 -12.228069 1.3207197 -2.3993013 -4.8122554 5.306204 2.4296548 -5.509648 -1.3776587 3.032298 12.178863 3.084589 -2.2409947 -5.112631 2.2495384 8.456618 -6.298379 1.4838526 -9.495374 -4.168151 -7.325914 -9.264816 4.500251 -11.525101 -0.86947954 -0.38045895 3.0401108 1.2060457 4.624466 7.931069 -6.051216 2.7231133 17.894484 12.081664 -4.2919474 6.3782716 13.403958 0.007589668 -3.8560596 -21.467274 -10.522263 -8.92901 12.52975 6.8400254 -7.4314365 -0.06485391 1.11771 15.088891 2.0288565 2.563674 1.9418173 15.881368 -0.41352892 1.1433289 -11.493674 6.2248263 -1.0433377 1.0361186 10.428054	BF 6 is an organic heterotetracyclic compound that is 8,12-dihydro-2H,9H-pyrano[2,3-a]xanthene-4,9,11(3H,10H)-trione substituted by methyl groups at positions 6, 8, 8, 10 and 10 and phenyl groups at positions 2 and 12 respectively (the S-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, an organic heterotetracyclic compound and a member of phenols.
3658	0.33356357 9.350669 -1.6179798 -5.790268 2.3541336 -4.0485253 -12.043319 3.2654147 -8.599476 2.8689919 6.8811216 -6.9572854 -2.6077795 8.134167 0.4466497 -1.1568356 3.1103446 2.6298554 -7.7868314 5.3818765 -7.3728733 1.8409965 -4.8973875 -10.517237 0.08621936 0.08547111 -1.3466576 11.698951 -4.529893 -4.713881 -1.4401592 -2.276556 1.3457878 4.140322 1.3663652 3.3730624 3.9475234 5.456495 -4.004795 -1.5649538 -6.8349366 -2.1345155 5.4764194 -1.9869714 -5.187142 -1.7108569 8.230954 -6.7627277 -1.4157948 1.9249663 6.627114 1.1935095 2.856102 -2.0608675 -5.5401397 -1.0402423 -3.3502789 -3.8747718 -5.879433 -1.2529736 -0.06491326 -1.0730712 0.036092103 6.1297646 0.5407003 3.0318513 -2.4984283 -3.2503614 -0.8312825 3.3538632 -0.43036354 4.670294 -0.40654182 0.8501364 -2.4232845 -0.08878668 0.3918413 11.178383 6.673909 7.775054 -1.0195345 -5.696393 1.795242 0.2486214 -0.91248107 -5.333636 3.7662928 0.6481599 14.961784 -2.8363647 -1.9613869 -7.8466187 -1.2799243 1.3765057 -3.19889 4.264793 -6.0861487 -0.54623324 -7.6303096 3.4914584 -0.546406 -3.121252 -7.0848866 -4.3848934 1.4412352 3.138479 0.14575242 -3.5491931 0.40963835 5.5710936 -3.559811 -5.9727564 -6.373326 -2.1534512 9.996851 -5.4292927 1.4738985 2.2449358 0.23817524 6.8368053 0.5139797 -1.4889671 -8.201163 1.235227 7.2087183 -9.82376 7.657435 8.820006 2.0926461 2.6276019 7.2110295 -2.8674917 -11.841839 7.3788905 7.054308 3.437655 -2.384501 -3.5190773 3.123227 2.1384325 -4.416183 1.6934344 3.9501595 3.9990208 11.273276 -7.2619486 -4.1594386 7.7894063 -7.2988963 3.0801578 9.217917 -5.2266626 -6.9407234 0.6970012 -2.3344715 1.6654161 3.9556544 2.7268116 3.8259106 -5.9975653 -2.7135723 -3.3751986 -10.017882 -4.5082426 2.680802 -4.8066525 14.646377 4.4800262 -3.0704086 -1.1775736 -0.9416743 -2.0494323 7.120686 -3.2998927 3.163393 -4.183086 5.4079275 -0.035035163 -10.474226 -2.887136 7.962886 0.8848281 -5.748335 -0.8818248 5.4701204 2.4163349 -4.430868 4.241167 -2.3335304 1.7915751 10.42649 -0.6029737 0.2786723 -2.2856746 -7.0430045 -1.3505778 2.01533 0.15486082 -0.094824724 1.1613431 2.507501 -8.81978 2.8292809 3.407384 5.594169 2.0480227 1.1409544 -3.402811 3.5985456 4.561822 -0.41805112 3.31383 1.3459657 0.44572952 5.1897225 0.091233686 -3.0311022 0.22128277 -2.1897895 -1.2902484 6.6582813 -8.956798 -6.7081127 -5.843607 -10.682274 -1.1712936 3.6381521 -4.137329 0.43492514 -0.5022888 1.736702 6.1543922 3.1124263 -1.5731807 -0.6953818 0.7625547 -0.5479263 2.2790098 -0.4947763 -0.36102688 1.5184064 -7.763018 -4.848504 -0.5402499 -1.9448352 -2.68739 3.39866 1.4106407 -7.6483736 3.833592 6.3083386 7.5143943 8.362489 -2.2476933 -5.759184 -0.1934635 5.2633505 -6.0886292 -0.5446461 -8.106638 -2.1805055 -1.6436272 -5.1544104 3.3964148 -3.199733 -2.9585054 -3.5822828 -0.19132482 2.7395558 4.1213975 -0.048314646 -2.5540516 -0.3345418 6.283792 14.893121 -3.5401418 -0.81563306 0.8100835 -4.917075 -1.3109474 -10.270765 -7.9095936 -7.4627767 4.315921 4.987514 -1.9000266 3.9645138 -1.50841 4.461046 -0.7618787 0.36005998 1.4985844 9.114767 -5.0528736 4.780845 -6.5579095 0.61328536 1.76647 0.3058477 4.607953	Hydroxyzine is a N-alkylpiperazine that is piperzine in which the nitrogens atoms are substituted by 2-(2-hydroxyethoxy)ethyl and (4-chlorophenyl)(phenyl)methyl groups respectively. It has a role as a H1-receptor antagonist, an anxiolytic drug, a dermatologic drug, an antipruritic drug and an anticoronaviral agent. It is a N-alkylpiperazine, a hydroxyether and a member of monochlorobenzenes.
70697762	2.1479127 10.896833 -2.961781 -8.541312 -4.258423 -11.790122 -4.9001846 4.2007885 -2.8880517 5.3041115 7.0143623 -9.237487 1.5753798 5.946826 1.0273033 -4.1679873 4.362214 1.8977058 -19.518398 6.557993 -6.8623476 -12.574466 -6.044676 -13.585449 -8.415221 5.149223 3.9311497 14.798767 -4.175731 -9.285722 2.7645297 -5.841622 2.201355 11.335161 15.088851 7.8914814 -3.7092178 10.452309 -3.321634 5.3355966 -3.4322166 -1.5496212 -0.94667464 -4.109162 -8.480745 -0.5428283 2.5207434 1.5739689 -3.0777147 10.124019 11.904525 -0.37282845 8.042782 7.900737 6.2646565 -3.1723251 1.6822413 1.0608565 -1.7312624 -5.36335 -0.75254285 -9.115871 2.6273534 13.8285055 -4.47512 2.7549875 5.677814 4.216106 2.385473 -5.8451047 3.2641797 7.17703 -12.522871 -0.5402882 -4.2565255 -3.5802112 -13.913011 10.334572 7.569377 7.708386 -10.091537 -7.6465135 -0.4605145 9.753264 4.3860188 -2.7811525 2.9236412 1.6361098 16.541225 -7.652016 -3.3353884 -0.005144477 2.8717923 4.968906 -4.416562 3.351109 4.714213 -1.6415007 -0.82670903 1.5717071 8.744331 -5.0499935 -11.413923 -5.627273 2.2753234 2.1025434 -2.6424356 -1.3242909 1.2552688 10.776147 -7.889995 -1.4201299 -12.294029 -2.9932685 7.8652296 -4.812026 -1.7162366 8.037229 6.510899 14.286188 11.875742 -0.6296604 -7.098457 -1.9401147 10.190563 -21.731176 19.312586 13.84725 -5.2979703 10.472662 11.58761 -3.4350052 -14.847032 10.217357 17.723106 -1.5935048 3.9970999 -0.4651711 19.155537 10.283498 -4.674432 -1.3390406 0.3468482 9.728878 16.35682 -18.273273 -6.0870266 14.424549 -12.788266 -0.36731607 3.8495777 -0.10621157 -15.778086 4.617348 -1.1380687 -2.068019 13.107761 9.285077 16.016117 -11.598278 -15.66268 3.5821652 -9.6603365 -9.011214 7.585493 -5.031285 17.097282 13.271011 -8.187822 1.2814069 1.4484283 11.705255 5.277932 -0.43848094 -2.1980414 -3.4276488 15.554157 11.407992 -10.72954 -6.9801283 0.94469 -0.9392829 -11.550543 1.2507591 8.209835 -0.24217321 -4.08356 1.8884637 2.6805875 3.1969981 11.76103 11.137446 3.4710093 -1.9722416 -1.380242 1.758396 7.503033 4.3141823 2.9789588 0.06901899 -2.0274158 -3.8245888 6.1257935 9.798404 2.3824186 -3.0896416 2.9475844 -2.6521108 3.6481273 2.6838722 2.4175532 2.179781 4.548633 -4.2637916 5.788612 4.894645 -4.082382 -0.83913106 4.463993 -2.8672304 1.620676 1.5432146 -9.618334 3.971238 -17.271982 0.14441447 -2.359329 0.21349552 -5.361871 2.6176994 2.3230855 5.5882363 -3.958684 -4.733034 1.9414915 -0.27076912 6.9728637 -0.41407228 -7.477352 -4.473304 0.8545825 -5.206123 -2.6604981 -3.9578736 5.726167 1.522208 2.9617105 -1.4403936 -5.903242 5.039469 10.7450075 4.0319495 -0.60913277 5.7093916 -0.5065176 -0.065781265 10.355464 -9.15653 -4.1261253 -5.3594255 -1.8978074 -10.486278 -5.000526 -0.5223297 -0.4723107 2.0222304 5.1253123 0.95801103 9.184016 -2.850439 -2.821325 -2.1495235 2.5796595 6.5352287 9.136106 8.418665 -0.42618808 -0.3287812 3.471284 -0.94095916 -11.055921 1.0584409 -3.518324 3.333946 9.916967 -2.076792 -2.44347 -0.697309 10.457484 4.232444 9.364994 -2.970922 14.008823 -4.7544875 1.7501549 -15.545699 2.5867279 -0.5302492 6.2367425 5.1381783	Thiomarinol F is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent, a bacterial metabolite and a marine metabolite. It is an enoate ester, a lactam, a cyclic ether and an organosulfur heterocyclic compound.
64802	-1.3226504 4.8214583 -0.679021 -3.2514834 0.9816432 -6.092528 -6.0144253 3.70231 -5.4784966 2.9337442 3.0729244 -3.1800513 0.90979886 2.9937344 2.6477592 -3.0862474 1.9381096 1.650341 -4.7948475 2.3935642 -3.7635882 -0.27461076 -0.20680985 -5.59759 1.1591712 -0.43695876 -0.6255158 5.1472063 -1.7605858 -4.302954 -2.9806564 -2.5000505 1.5299737 0.880898 -1.417448 3.705289 3.5598624 1.9465022 -0.47659302 1.7659707 -3.32897 1.7514983 3.2117705 -2.885323 -4.437553 -2.2792833 5.3995285 -2.0263088 -2.2157717 1.8805478 5.725655 1.0344375 2.0509672 2.0829973 -2.868115 -2.116832 -2.1992662 -5.5418315 -3.9953518 0.8122863 -0.032649405 -0.64604497 -0.110233516 1.6140579 -0.23635322 2.8766809 -2.2203012 -0.8411835 -0.21738102 2.2883415 -0.6337242 3.5933156 -2.3055623 1.6601706 -1.3557079 -1.4826548 -2.484856 3.4815636 2.2066846 5.243481 2.090213 -2.4894352 1.6507201 0.03808047 -2.7881927 -1.5593729 2.5275245 -2.7003374 4.7036514 -0.07477349 -0.3319797 -4.3054028 0.5791142 1.4517007 0.6404687 0.39242792 -0.9713671 -0.3608299 -6.2928605 -0.92148525 -2.9051073 -1.0977726 -3.04534 -2.8358755 1.6264133 1.1811055 0.9431541 -4.428759 1.8821586 0.77818537 -0.21208991 -4.56041 -5.352179 -1.7905967 4.0220995 -3.0064688 4.941692 1.7667295 -0.338463 4.164044 0.4264458 -0.7874772 -3.613944 -0.66597795 6.347588 -5.3606057 2.1813931 4.5818505 2.1830084 -0.010051161 5.7083273 0.44647983 -5.3167334 1.6255579 3.4894924 2.216711 -3.4728951 -4.517628 0.47403002 2.9654248 -2.1814902 0.669932 0.13948694 3.2347572 8.3456 -5.789981 -0.32228422 0.69146746 -5.1090336 2.766783 8.44214 -5.6645083 -9.231682 1.2975862 -1.5348771 0.114144474 2.06429 -0.2538603 2.2390397 -6.5694575 -2.0997193 -0.4618224 -2.1602669 -3.081561 3.8976092 -1.5578712 7.755961 2.7607663 -2.9564703 -2.403679 -0.5197298 -1.7436299 4.8605685 0.7201131 2.923604 -3.925469 4.3914557 -0.37249938 -6.970946 -2.6255765 8.526764 -0.07959232 -4.913439 -0.6429605 3.913846 1.8915092 -6.361706 2.8309178 -2.3919618 0.9345952 6.1673284 -1.4978989 -1.0710697 -3.2036242 -5.0793214 -2.0722153 3.421348 1.9718786 -0.3831304 -0.43129689 -1.4665167 -8.258905 1.0833428 2.6786628 0.43246165 -0.097258374 1.9235158 -1.3079773 5.236598 2.9420042 -0.75171167 6.066963 1.8895023 0.123763554 3.8477762 -0.019822903 -4.022434 1.353395 0.76802725 -3.2483275 2.3029997 -5.0732284 -5.4581037 -2.3465607 -7.311715 2.0218222 4.799567 -0.57967836 -0.37444085 -2.1574957 1.8144822 6.8492208 0.90845597 -1.6663506 -1.5773221 0.24176358 -1.6007845 -0.41862547 1.2232587 -0.6120287 -0.49857032 -3.062516 -2.7665715 0.3048227 -1.4112173 -3.2853644 2.6291413 -0.17002697 -4.4950724 2.8400884 2.2295814 5.6669493 2.6238642 -2.141364 -3.5481467 0.1767644 3.742444 -2.9707804 -0.0125660375 -5.6630354 -1.1120725 -2.5094693 -4.650196 1.7756827 -4.070771 -1.4875951 -2.2607815 0.715212 0.95189595 3.3185453 0.7699796 -1.5884738 2.4086823 6.423152 7.516609 -2.8631332 1.5649965 4.0304885 -0.9692857 -0.46662337 -5.431223 -5.6291866 -3.9962468 4.534265 2.7765577 -1.1770444 5.032865 -0.9357808 3.7405245 -1.0472243 2.6757164 2.20767 3.9102285 -1.54675 1.8629894 -2.882618 2.0143309 -0.010188252 0.58219314 4.7784796	Dihydrochalcone is a member of the class of dihydrochalcones that is acetophenone in which one of the hydrogens of the methyl group is replaced by a benzyl group. It has a role as a plant metabolite.
101616	-0.63938534 6.2108464 -1.7595304 -3.786322 -0.48668915 -7.0104895 -8.358882 3.8165953 -6.914495 4.3492727 5.3413663 -6.5378914 -0.7962996 5.2564545 1.7991136 -1.9894102 4.168083 0.85248053 -6.8381157 4.982112 -6.1555176 -0.3218975 -3.8075747 -6.409071 -1.207623 -0.12808833 -0.071522534 9.438799 -2.0462098 -6.1154323 -1.093441 -3.1018128 0.6965064 2.7572873 1.9861789 3.388607 3.2382221 2.2391863 -2.680389 2.273524 -5.9300866 2.3666952 5.209182 -1.4355977 -4.868577 -2.8200996 7.0995293 -2.358873 -1.7001865 4.0302234 7.768132 0.5013248 2.7181988 1.1513017 -3.387651 -1.140198 -1.0793074 -3.1648219 -5.730977 -0.23137547 1.4713507 -2.6917725 0.17989543 4.80489 -0.45523655 1.7448128 -1.2596372 0.026969831 -0.19045217 1.932348 -1.514329 5.2911983 -2.9808037 1.0599883 -0.26831162 -2.6718068 -3.5771897 7.983421 4.2389026 7.625435 0.4116545 -3.6193652 0.94391346 3.6977243 -1.0947602 -4.864944 4.6629896 -4.367523 10.8691435 -2.6989229 -0.64117134 -6.4515867 0.35475114 2.9480429 -1.0852776 4.3489523 -3.6101334 -0.6325252 -7.55145 -0.36768612 -2.3277624 -3.9769473 -7.283741 -2.789421 4.349764 1.6484518 -1.6985526 -5.041456 -0.98601425 3.8190823 -1.0238824 -5.8319864 -4.841714 -1.8403883 7.9417925 -5.6167326 4.0605545 2.8759751 1.4569855 5.821155 -0.7433697 0.055321846 -5.637526 -0.0016170032 8.444327 -8.082395 6.1285086 6.1175795 0.8372104 2.0075011 7.2931724 0.8730803 -9.777231 4.3375807 6.0873775 1.4380158 -1.8020196 -3.4580154 2.0004358 4.879993 -3.1748595 -0.52497387 0.42398277 5.1222005 10.267823 -5.871466 -2.0244226 4.9730673 -6.006354 3.0834982 7.933339 -5.382234 -12.46324 2.3509033 -0.2768829 -1.3570745 4.109636 1.4748158 4.0848913 -8.306275 -4.274042 -1.2134602 -6.871586 -4.5585756 1.196978 -3.8240345 12.355814 4.3856 -3.5766032 -4.248078 -2.94948 -1.4224117 7.34276 0.03867805 2.040392 -4.1494904 3.0825095 3.4914012 -8.111435 -2.1858351 8.237449 1.0128376 -6.014875 -0.35697675 5.844979 0.48265606 -5.3604903 2.6067262 -1.8255839 2.7279246 8.0324135 -0.5368348 0.4029463 -4.652553 -6.049064 -0.019860283 4.783963 1.9198335 0.41730148 2.0533543 1.6712514 -8.63537 2.9004867 4.7724905 3.0131063 1.7336195 2.7565863 -2.1215696 4.5235305 4.9405985 1.8271809 4.3785706 0.81876963 1.0729703 4.417093 1.9314537 -2.9675307 -0.80537176 -2.0455024 -3.1948857 5.6294518 -7.524047 -5.922426 -3.7573733 -8.861309 0.11875952 3.2862518 -1.9517585 -2.507975 0.30428794 0.64092124 5.7671766 2.0440848 -0.7786456 -0.4938733 0.5736032 -0.9132329 0.7222276 0.48124415 -2.3098428 -1.9105382 -5.4636955 -4.5732393 0.4929811 -1.6979563 -2.661476 2.1670892 1.1745105 -7.039009 2.6094208 5.3249435 7.813508 3.7401333 -1.0286313 -4.9814577 2.2475886 5.1236787 -5.555659 -0.2587438 -5.7252026 -3.0401804 -2.1360147 -6.376907 1.0162241 -6.77062 -2.0898018 -2.0749176 0.71327186 4.9207816 4.8232408 1.3408186 -4.184924 -0.23436567 7.392932 11.311492 -4.717558 0.28766552 1.8352745 -2.8542852 -2.7910929 -9.292045 -6.7613025 -5.4332185 5.4380264 3.8360653 -4.2781897 1.824314 -0.8650278 6.323834 -0.8981954 3.0692286 0.6368783 8.665529 -3.6856256 0.7523321 -7.575499 1.3230933 -0.59583867 0.20551768 6.9780803	(-)-lobeline is an optically active piperidine alkaloid having a 2-oxo-2-phenylethyl substituent at the 2-position and a 2-hydroxy-2-phenylethyl group at the 6-position. It has a role as a nicotinic acetylcholine receptor agonist. It is a piperidine alkaloid, a tertiary amine and an aromatic ketone.
56927783	-1.5543013 11.165603 1.2772032 -0.53717273 2.0503504 -21.725607 2.4101944 6.4205337 12.700333 4.7828565 5.7613974 -7.0146437 -7.0472565 9.386375 3.1123939 -4.2655916 4.799721 -5.4234905 -24.633614 12.235613 -11.509477 -17.959343 -13.987085 -5.5798974 -9.762958 0.77407014 1.3347218 9.399274 -1.7862024 -11.325913 0.42119366 -3.198457 3.4896204 9.681025 16.996092 4.023149 0.04235801 10.246089 0.3744157 -0.5602809 -8.622992 7.506805 -1.2286202 -4.460397 -8.625084 -0.34910816 3.279896 4.1611056 -1.2249647 12.059337 15.380458 -4.07589 10.227511 5.4521284 16.058548 -4.540397 -3.7980602 2.905753 -8.183961 -3.619759 5.610212 -5.0119896 5.2267957 5.890133 -7.37001 3.814827 6.524411 4.153287 4.5719833 -5.6320076 2.975554 5.7749443 -17.10107 4.3649926 -2.2845516 -4.257472 -20.453667 9.923434 3.3269517 5.2337832 -10.952652 -11.1752 -3.8959687 3.441936 2.3687453 -4.306283 11.773836 5.271104 10.725575 -5.0564485 -3.9175112 0.0682061 2.9055204 5.8165607 -7.974077 0.32063422 12.600338 -0.712631 2.812896 -3.0820749 8.836973 1.9657211 -15.680946 -2.0862644 6.0266414 -0.6210919 -0.45718938 -4.146965 2.348946 13.165208 -12.47439 -1.3342786 -2.9530287 -0.4654169 16.786705 -5.1638055 -0.9171715 2.1114197 11.860892 8.453052 11.724052 0.23585911 -16.90532 -3.747635 11.007858 -19.965271 23.195066 12.481977 -6.0459557 14.592043 4.6731215 5.86882 -18.944662 18.480902 24.112429 2.8103325 8.700096 -1.555993 20.48773 16.998575 -1.078165 -4.119087 1.3205448 8.322209 24.907675 -10.33213 -3.7538962 22.295488 -14.513809 0.2091092 10.311783 4.325446 -19.62051 1.6903023 1.1860307 3.3585057 18.776031 12.048144 18.79422 -7.9397826 -16.130507 1.8235703 -17.585716 -3.732558 6.677565 -8.953782 27.236664 9.70185 -17.117619 -1.5014191 9.68063 11.935808 10.326335 -3.4335709 -2.3516595 -4.659951 18.8123 12.649555 2.4953501 -0.09636098 -6.807085 1.7044324 -9.928237 -0.8122292 3.1664925 -4.8077703 -1.1425223 -4.2884564 3.0374324 -3.2257035 11.2785 7.388816 5.2313933 2.1949136 -3.3950024 5.4021745 4.7975597 -2.1594558 -3.1641605 1.0699178 -6.321382 -7.631936 7.009859 15.777272 6.691449 4.5637703 1.824135 -2.0542479 5.388694 9.4272 2.9537244 -2.2081718 -5.1344843 1.7331142 -3.9716244 7.9953685 -1.6974394 2.8668158 6.8651404 -3.005569 -3.120966 -4.9824467 -6.1820736 5.8607883 -7.2114077 -9.993901 -7.8554215 0.21850972 1.4853958 0.88984627 -1.1901833 6.2994013 0.1666896 0.22140834 -3.0404973 -0.7903842 10.627878 -2.6261213 -10.3250265 -6.478568 2.559684 -2.8050444 -4.065364 -6.2996817 9.333026 -0.6148933 4.2390018 -5.0018725 -2.6280437 -2.8241878 8.0792675 5.8820214 -0.21948677 4.810429 1.8993406 9.906707 0.7819814 -15.081646 -4.896503 1.8962651 -3.9227715 -4.3766575 -1.3555743 -1.914754 1.9764482 -3.9219286 3.7016997 5.2724223 9.020894 -3.7283263 2.0939229 1.4035566 6.5331635 -0.69762975 16.253601 10.936498 -0.06412935 -9.405654 4.632991 7.098238 -0.42344242 -6.1663237 -2.7045965 2.0616174 9.557381 -10.73698 -3.826014 -6.4219794 10.131024 0.9194697 7.9019156 -6.4808154 17.943417 -7.1287265 3.5991738 -14.808187 -6.973153 -0.67162704 6.6458287 7.108772	UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose(2-) is dianion of UDP-4-amino-UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose arising from deprotonation of the diphosphate; major species at pH 7.3. It is a conjugate base of an UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose.
10033039	-5.026356 7.4854636 -6.52739 -9.352578 -4.556645 -16.71454 -10.3933935 4.541941 0.15295674 3.2233102 15.531529 -19.620869 4.807031 24.172026 12.707598 -0.8238349 10.322707 -1.1361902 -28.144915 6.8769684 -5.5040884 -14.659624 0.10871433 -14.688882 -0.42047232 -2.947808 2.6078517 26.17564 -5.2281017 -7.8824663 3.9220803 -7.7009926 7.5833187 11.382008 6.33884 10.3590765 3.4265873 5.8735337 0.513475 -3.7404103 -2.8529978 3.2951818 0.3081837 -18.860365 -0.45719 -9.088723 14.436835 -7.867386 5.7682033 17.485836 14.898776 -4.0069633 10.473143 10.3223 2.456119 2.6103425 -12.684337 -7.3617277 -6.6764092 -5.84418 -4.5469165 -7.092631 -2.8937445 10.120728 -5.0190973 -0.8875607 6.7384233 5.7501836 -0.46622372 7.3654594 7.3850207 2.8996515 -8.25569 0.88396305 -5.362164 -7.077158 -18.947401 19.012108 20.302935 16.186907 -0.49526054 -6.0484366 -0.9229369 2.1619704 2.999179 -6.2683387 -0.15550563 -8.011329 23.04847 -6.4431925 -6.057031 -8.3983345 1.6555424 1.6208068 2.0635486 6.56162 8.014464 5.4753857 -9.800648 -1.9962518 3.753196 -16.914074 -18.700182 -4.7870646 6.4759555 3.1284842 -3.4223068 -8.911019 4.680748 0.43338442 -8.074613 -6.058025 -9.535352 -3.9668577 12.698751 -8.853241 4.051121 2.1635354 5.4904137 17.554031 8.653182 0.99104595 -5.249394 -2.693608 14.250491 -20.778015 18.015491 13.798334 -8.184498 7.8274617 11.386778 2.4878397 -24.378721 5.5253716 22.424934 10.535264 -3.9842787 -2.7412734 17.00929 19.180492 -11.081157 -4.880372 -8.587092 8.856867 19.966091 -25.208378 -4.8931403 2.3728614 -18.575602 2.2298756 11.020319 -6.2383943 -36.116585 9.537954 -1.6401482 1.1029205 14.806623 5.7408957 5.1304145 -17.398794 -12.271392 2.7955132 -4.7009425 -12.687237 12.788364 -6.171563 23.017557 15.010639 -10.94376 -8.86808 -0.39052355 10.3419 12.753231 -0.87072015 -1.7818527 -6.331216 11.9577 10.934867 -10.174553 0.22810481 8.960107 -2.4003239 -18.73149 -6.7397513 8.284928 -4.6264052 -15.643855 8.107514 0.24635942 6.6861215 9.383594 5.32252 2.6810157 -0.57609713 -8.943243 -3.6615493 8.829421 -6.3921785 0.11466049 0.84982365 3.9735749 -15.124738 5.0773993 9.649592 -2.4198308 -0.96174717 0.22264057 -6.912453 12.424784 5.926775 -3.3936136 10.530247 0.6510483 -5.5805874 4.935026 4.476064 -1.5830888 7.854483 3.0929294 -5.4174485 5.4421787 -11.944069 -14.795284 2.4771094 -17.207512 -1.9967344 9.319898 -3.680497 2.798865 -5.491023 12.936156 19.78882 3.4925175 -7.960554 -0.7960186 1.0864252 -2.0026004 0.039109033 -3.8538296 -7.4318542 -1.6310753 -6.654993 -8.548222 -1.4589715 3.7362783 -2.9291747 5.9473004 0.8732466 -7.667854 2.0038137 4.067669 15.220515 5.779621 3.1448433 -7.0184913 -3.4132292 6.5581784 -10.725371 1.0641891 -8.393417 -0.62755954 -13.129946 -9.588767 5.046902 -14.013535 5.3971486 1.0008028 4.5863104 2.9349115 7.469081 6.207204 -10.383755 0.97524655 21.864054 17.714315 -6.108668 8.932954 12.820815 5.13511 -1.7542509 -25.272184 -7.111699 -12.453481 14.633465 15.047284 -11.161507 3.51031 -0.80621505 16.699665 3.510116 5.4098854 3.6641798 18.021626 -8.092888 1.8565788 -16.522718 5.322161 -2.3953147 4.4008894 10.305988	AS-186c is a dibenzodioxonine isolated from the culture broth of Penicillium asperosporum that acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an antimicrobial agent, an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a Penicillium metabolite. It is a polyphenol, an acetate ester, a lactone, an aromatic ether, a member of benzophenones and a dibenzodioxonine.
9305	-1.2832179 0.9062773 -0.7187717 -6.1893144 -0.51173055 -5.806543 -0.46750832 3.3383622 -2.0718126 -0.018925488 4.170641 -6.5469456 -0.06382318 4.313629 2.3519933 -1.898199 1.3477662 -0.07468417 -8.773422 5.472644 -4.9902215 -6.6037097 -3.342865 -4.4725795 1.7460732 1.538093 0.14534675 2.6963706 -1.3765342 -2.1183004 1.0583059 -1.911574 2.8307467 1.2185233 0.22839053 3.10664 -0.013469045 1.9080673 1.2964742 2.5764477 -3.109292 -2.1105907 -2.2711968 -3.4364445 1.0986329 1.3842813 4.0000134 -2.0324488 -2.2063642 5.2683268 4.5660415 2.0635667 0.587997 5.0686655 0.4512822 2.2103887 -0.57589024 -0.27295747 -1.7612448 -1.641529 -1.3566802 -3.2601442 1.1014118 1.8736317 -2.555652 3.2839844 2.3699727 0.5915916 -2.0951982 4.5509987 2.825207 -0.62200284 -3.9676855 -1.6716359 -4.649376 -2.6010456 -1.4882679 2.3332136 4.487995 4.8933487 -3.4411395 -1.4770001 -1.1163776 -0.1866053 3.3817055 -1.4555538 1.0416164 1.6463639 4.7734 0.7063409 -1.5264513 -1.5297877 -2.273855 1.2684592 0.028213374 2.8032098 1.6931373 1.0980291 -4.603064 1.9583801 4.506745 -2.4111893 -5.0299225 -3.0236099 0.24254218 -1.7345325 -0.09307367 0.47423857 0.4410001 -0.8156139 -1.7271328 -1.8625872 -2.8332584 1.4663514 2.0899768 -1.996826 3.0334225 1.2531456 2.0011697 4.548721 2.1619058 -1.2551644 -4.9060283 -0.15477537 3.160263 -2.5658545 3.3267856 4.167788 -2.4682767 -1.5335809 5.6500134 1.1610748 -6.6220317 3.1809773 7.3224115 3.4012966 -1.558522 -3.2454038 6.9719753 1.6405295 -2.4411514 -0.5659933 -1.043574 2.6472087 7.906563 -8.402728 -1.0841312 2.5623078 -3.5861685 1.3292433 3.9407067 -2.0295544 -8.161297 1.2267755 -1.8688809 1.7925758 7.288281 1.9447076 -1.7295521 -1.9650267 -2.0271974 0.737098 -1.9239843 -3.4318326 4.351512 -5.586792 8.9600315 2.5283964 -0.046739053 -1.6026398 -0.57474816 1.9009687 5.0016065 -2.8479598 0.0036178976 -1.195186 7.3836813 1.2457787 -5.840288 -2.195344 4.3705277 -1.7660676 -4.9936447 -0.91069347 4.0962987 -0.09066224 -3.1486154 4.1323104 1.2099656 1.3466414 4.179023 1.4479576 1.1108153 -1.8933746 -4.875943 -0.9878215 -0.23491663 -0.26452357 0.27028334 -2.3228905 -2.222439 -6.7337494 1.9128566 0.9408411 -1.9487604 -1.9341815 0.20536692 0.33134997 2.2526546 2.0820222 -0.20512167 4.5890446 0.9466117 3.6933892 3.1798358 -0.37360722 -4.487251 2.852594 1.3135043 -0.31752923 1.1368091 -0.5740936 -4.735051 3.1328285 -6.059111 -0.8661207 2.8153615 -1.1803703 -0.4315 -1.2355155 1.6658667 6.5005984 -1.2128338 -2.4188912 0.12607881 0.3774247 -0.544129 0.18703827 -0.37558234 0.11245935 1.1936582 -2.3885303 -2.4236383 -0.5764296 3.7569976 -1.5852535 1.1241611 -0.6656189 -3.256656 1.490855 1.1507556 5.5412655 2.062454 1.6846685 -5.321424 -1.2022852 3.367981 -5.960043 5.124509 -1.6015818 -1.4359868 -4.8938365 1.639187 0.37542886 -1.4550182 0.9377206 4.1803637 2.0237896 3.2926178 0.4778591 2.2314034 -0.34655872 1.004728 5.830431 6.8932858 -2.663926 0.8616847 1.8041568 -0.758395 -0.4424201 -5.692143 -3.2014184 -4.8976007 3.0062969 6.570347 -3.2102458 3.1381905 1.7405536 3.9789884 -0.33961147 4.9638824 -2.3744426 3.871392 -3.2264917 -0.1364446 -4.2065578 1.2724473 0.7056912 4.1874595 2.546004	3,5-diiodo-L-tyrosine is a diiodotyrosine that is L-tyrosine carrying iodo-substituents at positions C-3 and C-5 of the benzyl group. It is an intermediate in the thyroid hormone synthesis. It has a role as a human metabolite and a mouse metabolite. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a diiodotyrosine. It is a conjugate acid of a 3,5-diiodo-L-tyrosinate(1-).
4793	2.394565 7.701357 -0.21812642 -1.8456979 2.3128164 -2.9040372 -7.1898413 2.6139169 -1.8369961 2.848778 10.470653 -8.766898 2.4889388 8.95196 1.8516812 -2.8498302 3.6915586 0.94859105 -11.922276 6.861518 -4.495574 -1.8860979 -3.1338115 -5.0800843 -3.4730778 0.08107358 -2.1293623 6.729725 -4.2273717 -6.6608562 -1.4225538 -1.0853852 0.60134506 6.2550116 3.9131813 3.508303 0.62437093 4.7647166 1.1416107 -1.0633824 -1.7896781 0.8473997 -0.37959597 -3.8063493 -3.6317954 -1.403419 6.53406 -4.4307966 -0.8438846 1.0888075 7.82324 -0.6155783 2.6349494 4.3982444 1.5940318 -2.3023412 -2.351459 -5.2564993 -4.759966 -1.110013 -1.9588866 -4.130863 0.99796075 7.9360566 0.24752942 1.0152879 -0.23528087 0.31609708 0.22127113 2.851066 0.09871054 -0.78561586 -2.4050057 2.162732 -1.4386072 1.1431403 -3.9682093 5.7569194 4.507167 5.2006726 -0.16715842 -2.023988 1.4072843 2.2447565 -2.6244643 -0.29315346 2.7175498 1.9768964 9.491845 -4.4639173 -1.7706506 -1.1682451 2.1055782 0.8793686 -0.9281798 1.957878 2.5619683 -0.8768278 0.9522327 2.3334908 -0.32004428 0.30979002 -4.510751 0.5421661 -1.3488866 1.5596496 4.125974 -3.6086383 -0.8243334 7.5968685 -3.9324381 -3.1661558 -5.037389 -1.7174244 3.216018 -0.059919298 -0.53350246 0.9291661 2.406045 3.5951576 4.4381742 -1.9654088 -6.7535553 -2.004898 5.904989 -6.8968 8.370194 4.7201266 1.1672598 5.9124794 6.1578474 -1.2933037 -7.3897266 7.0876718 8.052697 1.6539142 1.6000799 0.567052 4.0227714 6.01094 -0.4462741 0.42847362 -0.5751341 2.0906858 9.118301 -4.833496 -2.072711 7.287493 -5.3079143 1.2731906 5.3733215 -0.16762589 -8.747274 1.0599132 -1.7877096 0.85935634 2.8816695 4.784185 3.9088707 -4.8539414 -4.5954695 -1.3504658 -8.669498 -1.9891348 6.274399 -4.5328603 11.482455 6.113175 -5.570712 -0.18165815 2.2570007 2.3306584 5.1439333 -1.0031805 0.85713303 -2.4736748 8.629578 0.7221093 -2.4940712 0.13619244 2.9208827 1.3213934 -3.0277498 -1.5358992 4.300909 1.2642651 -3.4157455 1.5502305 -0.16285472 -0.9639935 5.7970505 1.796103 -1.0694938 -2.6028986 -2.0129058 -0.12901413 0.36320975 -2.213613 -0.94608206 -0.6960766 -0.27573082 -5.772795 1.2892371 3.505287 1.7263491 1.1000453 -0.32027858 -2.5802813 4.4537854 2.872698 -3.2724342 3.0037477 3.5358016 1.7108154 2.0205066 4.1493626 -2.1774528 4.545477 0.88124514 -1.3879448 -0.028859781 -7.08717 -4.6942687 -1.5469342 -8.011954 0.26763484 2.9667277 -5.9435716 2.551227 -3.7241843 4.8938456 6.9070296 1.2061476 -3.0226576 -2.3686728 1.4641335 2.7577832 0.8605136 -0.54344887 0.2326781 2.284526 -5.3574853 -0.029686779 -1.0461943 0.023308694 -1.8513389 5.751341 -0.9634565 -3.466937 1.9588809 1.9691855 2.7950404 6.1669893 -3.6776462 -2.763629 -0.45067742 1.8595458 -3.856172 -1.5888082 -5.5430794 1.8943131 -1.0934384 -6.468513 1.1687607 -0.44983634 -0.9206568 0.16869345 0.1508429 2.9206655 3.0946522 3.5650907 -3.1631038 3.976297 3.5250547 10.398758 -1.3236866 3.326271 0.4534098 1.7186803 -1.5640388 -3.125788 -7.2291574 -6.577077 4.81769 3.7194343 1.1374393 3.9912913 -3.012519 2.4373496 0.0065877438 2.6837633 2.7813354 5.1192346 -4.44525 6.097387 -2.0072916 -1.4276006 3.917449 0.15620546 2.5394812	Phosalone is a member of the class of 1,3-benzoxazoles carrying a [(diethoxyphosphorothioyl)sulfanyl]methyl group at the nitrogen atom, an oxo group at position 2 and a chloro group at position 6. It is an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It is an organothiophosphate insecticide, an organochlorine insecticide, a carbamate ester and a member of 1,3-benzoxazoles.
439455	1.8572316 13.034418 0.14443083 1.0532618 1.388633 -16.971292 4.423338 4.875498 7.873478 4.382404 3.6432242 -4.9622297 -5.9869037 8.938173 2.081759 0.10304707 5.1138864 -2.8061864 -18.64979 12.381214 -8.368207 -11.706965 -11.193722 -2.3645363 -10.047055 1.9014627 0.9364074 5.675385 0.08461237 -2.2772186 -0.51295626 2.3600912 2.9756727 6.2495766 13.599614 1.3034304 1.2828668 7.31239 -0.62576693 -2.3527937 -8.89602 4.020933 -5.0308943 -3.8596468 -8.192688 1.5563102 2.4876316 1.1531014 -1.8197074 8.075834 9.635187 -1.7964906 6.9539003 2.488107 12.546006 -1.4384433 -2.6203654 3.9632666 -7.4607854 -5.8968143 4.935257 -6.905679 5.5474586 11.038095 -3.841445 2.4117198 0.8324928 2.3640084 2.486704 -2.079778 0.24969202 5.2415957 -11.686819 5.5671673 2.3940017 -0.44385365 -12.646703 7.9787374 0.20824282 2.564273 -2.8893886 -6.2663965 -2.8503895 0.23620099 -1.341537 -0.9023335 10.210296 2.1364512 7.8177953 -3.1625042 -2.0063348 -2.317556 1.8112028 0.13035415 -3.3544014 -0.96553946 11.857688 -1.7410147 4.5119658 -2.0996287 9.521853 4.0688143 -11.225971 -3.0008698 3.1357584 -2.0359404 0.7407362 1.241969 4.8789287 5.7641726 -8.772455 -0.27574652 0.7324129 0.8850261 9.279706 -4.8849864 -2.1032403 0.8139185 6.9585276 4.591545 7.566792 2.1995118 -16.725357 0.25535476 2.977776 -9.733209 11.829944 7.912364 -7.265983 8.253296 2.8445148 4.8791223 -9.1947975 10.586277 17.663292 1.1541835 10.238117 -3.0098665 12.153382 9.609637 -1.737841 0.9371445 0.40080136 3.8654242 15.9322 -7.699542 -4.741034 13.676729 -10.643358 3.650754 11.371169 2.5286992 -12.535582 -0.14912063 -1.4881442 6.4935446 15.910803 9.79787 13.955925 -5.284759 -9.163983 2.7254367 -11.967503 0.63355786 2.7875206 -4.9386587 20.760279 2.6671846 -9.540693 -2.4423048 8.348541 10.559233 7.8306627 -2.6327512 -1.509647 -0.7243257 11.498643 5.9157586 3.0169444 2.3120306 -6.388136 0.30560133 -6.4258895 -0.94992167 4.9942985 -1.4395081 5.532465 -5.759308 0.9898634 -3.3416235 5.4853225 7.053671 5.9684486 -0.868963 -0.8860428 6.737165 4.33143 -0.22755042 -5.6650925 -0.8762371 -3.8733377 -3.4628804 8.865726 7.9115057 6.513068 4.0794363 -1.1026176 2.4151163 5.0204625 11.045753 3.4812727 0.12891917 -5.3138704 0.02216348 -2.2192574 3.5490742 -2.8892798 4.5591097 8.718542 -3.0916224 -6.499834 -5.0757737 0.11811638 7.576222 -1.6745422 -9.900341 -5.8212223 2.3216434 1.5352637 -0.76866317 1.0077592 4.6074896 -1.311112 3.6168222 -4.199446 -1.439268 8.86447 -3.7083044 -6.551211 -3.938521 -1.5818069 0.9970912 -0.87546825 -1.1391829 9.172366 -1.1963729 -4.402523 -4.926612 2.1667607 -3.7028375 2.4920857 0.7610016 -2.6448464 3.898544 3.5338652 6.4446 -2.3105574 -12.04233 -3.0342972 5.2358522 -5.655535 -3.036281 1.1717935 -0.35190567 4.5603504 -3.2554266 6.0501113 -0.9592236 2.5742774 -3.7302396 0.11722813 4.716893 3.4942367 -8.380897 11.369351 10.043573 -3.4170952 -11.810727 2.100714 3.2398164 6.4852366 -6.2030697 -4.320271 -0.7340797 4.744391 -9.670516 0.8267449 -4.8645535 3.563892 -1.5593086 0.9154682 -8.784238 8.668457 -2.603225 0.56510067 -7.885352 -5.1032143 1.3240312 7.3742256 4.2154784	1D-myo-inositol 1,3,4-trisphosphate is a myo-inositol trisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3,4-trisphosphate(6-).
160723	0.45065284 7.4646835 -3.9766953 -4.593336 -0.89298797 -3.0214205 -6.8217106 2.3573382 -0.51199055 3.297553 5.116289 -10.731096 -0.03927947 10.276263 0.96798193 -3.1198628 -1.1579752 -2.396373 -11.998739 2.1666765 -5.563353 -2.513405 -4.3482223 -2.9692683 -6.3289614 -0.71480095 -2.1634295 5.6465707 0.4690627 -4.0480165 4.2141285 1.5520568 -0.56595445 7.5147424 8.24652 3.042805 -0.38226172 1.123827 2.0070279 -4.2963777 0.89860904 0.83576715 -4.3265576 -4.0590253 -5.0894566 -2.2978454 4.9558268 -1.107051 3.1583047 4.6311293 5.061031 -0.8791833 1.6518167 4.087043 0.54244035 -0.39781734 2.28782 -3.4280314 -3.9324937 -4.186882 -2.2919497 -3.0987394 3.6709008 4.5422397 -4.364832 -1.5504773 2.1401055 4.635059 -3.3866107 3.5959342 -0.83190346 1.6052665 -9.474809 -3.9429777 -2.9164996 1.3115735 -4.0426674 6.055615 5.815687 6.478062 -0.91389 -1.2943945 0.7595359 4.238311 -0.89072895 -0.6235312 1.0232685 0.419721 6.2779202 -5.0959077 -5.3125153 -5.4520664 -0.2491609 -1.6327202 -0.07045506 4.1384096 -0.1691244 1.5849146 -1.3726354 1.7816257 0.5283018 -5.1405215 -4.011987 1.0820798 1.0885347 -0.8515716 1.2048382 1.4542698 -1.5114036 2.424015 -4.531008 -3.937918 -5.8279095 -4.6764636 6.9703164 -2.5251107 4.042456 3.8567884 3.8562286 6.120067 4.390645 -1.7217373 -7.172476 0.97097623 4.663846 -3.0436587 12.523131 3.8349686 -2.6422977 3.001203 6.0888405 -0.2679375 -9.44648 1.5830433 7.4978795 0.638834 -0.85243416 0.9972522 6.990705 4.6630545 -3.0192256 -3.658148 -3.7160509 4.73918 2.952528 -4.2139626 -4.622378 4.8498297 -9.176872 -0.09857595 3.4315 -1.5065241 -12.848683 2.4363294 -1.5614992 -3.0827203 4.368912 3.3514218 0.4966244 -6.682345 2.4010847 -2.1436765 -5.525411 -4.3239837 1.3976603 -4.7645802 7.72643 3.848855 2.0172482 -1.2165856 -1.6954243 -2.0339694 5.3886147 -1.9615823 1.5676826 -3.1075838 1.2921481 0.51397294 -0.12470442 -1.6399128 1.5050917 -1.6448787 2.7167106 -2.3696535 6.745219 -0.8821751 -2.5647743 3.7725294 1.5742825 0.5341205 7.7989955 0.8188111 -3.0879588 -3.688525 -1.044759 -3.2804077 -3.1943712 -3.0937986 1.6015774 -1.5452286 5.0066247 -2.5937717 2.3758774 4.3652706 -0.5812055 2.8386571 1.0729188 -3.911394 8.003214 0.95721364 -0.8707949 5.8323865 2.4975758 8.884855 1.7117708 6.8156977 2.9863095 6.8213096 -3.0134225 -0.3433334 0.7735822 -15.759618 -4.052602 0.45722815 -7.9124923 -1.277908 3.9404685 -6.7965035 1.586726 -1.7813193 -0.006215781 6.9869404 -1.1023802 -4.981265 2.877524 2.2253 3.1270287 -0.4401771 5.6085377 -0.41045964 0.11449019 -3.6777425 -0.27505705 0.6074629 0.44864276 0.010480616 1.123891 0.5460908 0.13075939 -1.1255927 2.9398606 1.3136742 4.6784506 2.2373085 -0.9703393 1.7862669 1.1740263 -4.3619766 2.1893 -2.8737888 -1.6608993 -0.84225804 -6.46492 6.258742 -2.1892393 3.5837471 -0.60726416 2.6400015 0.64933956 3.5991297 0.72744703 0.49767727 0.6519447 2.3453372 9.535033 -5.7617292 7.913317 1.1595178 -0.34718144 -2.0511813 -2.1395874 -2.8281877 0.8260236 5.2300997 2.6654813 -2.0543075 -0.21229997 -0.27192038 -0.1676291 -4.867679 1.6684606 0.20801198 4.780353 -6.231912 -2.7966905 -7.1114283 -1.2608145 3.1307318 -4.6276493 -1.1241449	2,4-diamino-6,7-diisopropylpteridine is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst those at positions 6 and 7 are replaced by isopropyl groups. It has a role as a vibriostatic agent and an antifolate. It is a member of pteridines and a primary amino compound.
160705	-3.2971392 2.913535 -3.3095198 -0.006145008 -1.1917294 -8.635876 -8.277841 -0.79700166 0.92470914 2.9254754 8.624467 -9.663613 -0.8431804 15.126816 7.042692 2.5435383 7.3135962 1.2036008 -14.076932 8.5376 -1.5520937 -6.5706515 -3.3863857 -5.394324 -2.336861 0.7707154 -3.2197285 14.0171585 0.56953925 -1.4974188 6.5018926 -4.4943757 6.2600594 6.699478 3.0126212 2.8925295 -0.56610924 4.248332 -1.7701689 -4.9906316 -5.3538766 4.6064324 0.48624873 -5.53004 5.901917 -10.532892 8.89931 -7.8593764 1.9961263 6.9088135 7.14818 -5.0659833 6.8474092 3.6907763 1.2950299 4.199065 -7.4884624 -0.87139237 -4.188196 -2.1741817 -2.1846507 -4.3284054 -6.773222 7.9276505 1.2017131 -5.738349 4.696664 3.4792247 1.3597255 1.8308947 1.0543435 -0.45109096 0.696169 1.3358811 0.45590717 -3.8629737 -11.519459 15.657122 10.182074 6.092284 -0.63965267 -4.3088217 1.3238261 2.2298162 1.7909629 -4.2358127 -0.29986468 -8.1284275 15.853657 -6.0163913 -2.7331202 -5.281242 -1.6282561 -1.7506908 -2.4672751 2.5873044 1.4425048 1.3628194 -1.6475986 -2.6131895 1.8296759 -11.475237 -10.809233 -4.433872 8.821129 4.704741 -1.7528257 -7.887184 2.6006043 3.0972426 -4.1062794 -1.5047969 -2.0195851 -1.0492682 11.544696 -5.460614 -1.409388 0.46573755 5.6286883 5.477546 5.1831937 1.2835929 -3.2455006 -0.4009079 10.945891 -13.1241455 9.600943 7.909133 -7.0731444 4.092447 1.1830621 2.6660457 -10.316476 1.5578707 13.586964 7.74344 2.4918168 -1.3719435 3.5479386 9.706816 -3.2539396 -2.0615044 -1.7612201 4.7399173 6.6494493 -6.5136642 -1.7233869 0.1164494 -9.015355 1.2392751 5.810122 -2.2406878 -14.931844 2.7142315 -1.488158 3.4351099 9.89246 -1.7665527 1.4663123 -8.789137 -8.749047 0.30562562 -2.6886663 -3.6824534 6.838273 -4.661836 11.705547 7.1824374 -4.1695514 -7.3673115 -0.62604153 3.1563678 7.360857 -2.5261624 -0.32820582 -1.6000997 2.7613215 6.371075 -4.3557315 5.6320605 0.8449612 0.52080774 -10.689298 -4.5920568 5.13566 -2.6027787 -3.4865077 1.335524 2.0505145 2.9875774 3.3945343 -3.3065822 2.244209 1.7664284 -5.4319835 0.17746451 5.857511 -3.229588 0.76034707 0.95135546 5.2396283 -5.20312 3.9355767 6.173683 3.4484491 0.361634 -2.6928732 -2.0362005 2.890238 3.7104 -0.055171236 3.2082627 1.3849231 -5.0361285 4.484035 4.405085 1.5879813 2.617966 -3.7498636 -2.572452 7.3393216 -10.36369 -7.0345993 -1.7035205 -5.3629184 -5.9838796 5.147161 -3.148252 0.115066916 -5.0124755 5.735714 7.396145 4.7494206 -1.0348824 -1.8314867 3.1272225 -3.5987115 3.414903 -3.23849 -3.7358568 -1.415935 -10.309268 -8.052077 1.2107846 1.7449207 -2.6731403 4.7358994 0.8274916 -4.8583765 -2.5175118 3.024888 8.47724 6.00657 3.2887201 -4.8507485 0.086707786 4.513035 -7.9432654 -1.2771496 -5.1525574 -3.5652153 -7.1877584 -4.0107155 3.5523472 -10.899555 -1.452191 -3.675749 1.2983885 1.2870924 6.565261 1.7344834 -6.6751237 1.3574998 9.671376 12.804771 -5.988143 3.853011 5.007632 -0.6972135 -1.8791093 -15.486858 -6.576857 -8.448182 9.582792 7.685566 -8.2458935 0.8461129 -2.5052586 9.487756 0.2851078 -0.12139827 -0.10364343 11.247996 -2.9343867 3.4979765 -9.058878 0.6389401 -5.5399246 1.5392568 9.2567835	4'-demethyldeoxypodophyllotoxin is a member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 4-hydroxy-3,5-dimethoxyphenyl group. It has a role as a plant metabolite, an immunosuppressive agent, an antioxidant and an antineoplastic agent. It is a lignan, a gamma-lactone, a furonaphthodioxole, a member of methoxybenzenes and a member of phenols.
8805	-1.1134249 3.0803683 -1.4842321 -3.5768 0.7812904 -4.753444 -3.0845075 2.1327133 -2.9098415 1.4451663 3.9267862 -2.5192852 0.9828451 -0.32371423 1.0550542 -1.4449364 1.5533812 0.17279434 -4.958968 2.488177 -2.916155 -3.3336473 -1.0637592 -4.29497 1.085351 -0.3810445 0.62572515 4.7739863 -0.93785864 -4.5579853 -1.0977857 -2.8972151 2.102024 2.763082 -0.37112185 4.168161 1.6533307 2.9007242 1.1202747 2.16783 -2.058208 1.7234075 1.1727924 -2.9201367 -1.7099601 -1.1622705 3.4779758 -1.6449194 -2.367915 3.2425168 4.424059 0.63715917 3.0143924 2.6412864 1.4310706 -0.65756273 -1.2560072 -2.006423 -2.4623919 -0.113702506 1.0022044 -0.18700154 1.1896667 0.90101 -2.4953187 3.1936815 1.6710867 0.04024464 0.0033731926 1.9569886 0.9913572 2.4262078 -2.778332 0.8586962 -2.45686 -0.45189324 -3.145789 1.026156 3.573368 4.114394 -1.0934951 -2.763554 -0.5958913 1.0827756 0.5989448 -2.621098 0.6489888 0.23170261 4.2697153 0.27503902 -1.1035451 -1.6440976 -0.58295393 3.530437 -0.21118748 1.4320675 1.2758626 -0.7638024 -4.0408707 -0.66478145 0.1016649 -1.3973356 -3.7394702 -2.4846275 0.5679 -0.5529876 -1.5480849 -3.333491 0.2031566 3.6765182 -2.3549194 -3.3719277 -3.5559714 -0.6946431 2.5800576 -1.9461447 3.3021166 3.0632086 -0.7115993 3.7519953 0.4496202 -2.2261822 -1.4940021 -1.1843147 4.221497 -3.6290812 4.671882 4.4699955 0.2626148 2.1691647 4.296023 0.9370675 -6.1099973 4.830145 2.9654617 1.452422 -2.389685 -2.0694816 4.3573437 2.8473847 -0.33465278 -1.0637256 -0.3465131 1.5250909 4.8772955 -6.472098 -1.4283031 2.7892225 -4.1001897 0.45470053 3.4461737 -2.0133204 -4.7882614 1.036462 0.46213624 -1.4392102 3.523032 0.05472432 1.7282865 -3.3246796 -3.0806146 -0.9663967 -2.850472 -2.9933128 2.215889 -2.8792832 6.340453 3.508607 -5.2378173 -1.4084712 -0.13514553 0.14716622 3.673367 0.52580214 1.4558655 -3.2285728 4.5219746 2.0861437 -4.3999305 -2.0043547 5.14337 -0.08822668 -3.5664365 0.9377758 2.051084 1.6695459 -5.144774 2.6340888 -1.1743139 0.9641048 5.3408747 -0.2711182 0.1215795 -1.5983033 -2.78688 -1.4854181 3.484531 1.1855069 0.07029061 -0.75542575 -2.0344741 -6.0400286 0.5461581 2.4671423 0.031569745 0.63759977 1.91446 0.38815182 2.9943538 2.36656 -1.5211734 3.893008 1.876442 -0.55307245 3.3951015 1.0661155 -3.5797293 0.019238152 0.40896258 -0.21259421 2.2717214 -1.2348012 -5.911457 -0.44228444 -4.0580096 2.2060254 2.8884492 -0.70548886 -0.10602762 -0.16327983 0.9174045 4.523676 -1.222451 -2.3855445 -0.24780878 2.0550518 -0.09356834 -0.13632774 -1.111611 -0.20338029 1.0820485 -0.07537654 -1.5113935 0.13776347 -1.4088316 -2.8811631 2.9863486 0.9105119 -3.7910998 1.2736195 2.4923432 3.6696172 2.2248087 -0.55504215 -3.8267746 -0.73401964 2.774152 -0.43605438 1.1375841 -3.4794831 0.124978915 -2.303411 -1.2288915 1.2061565 -2.6771872 -0.32561302 -0.76460063 1.5246314 1.9750992 0.06448517 0.35088062 -1.049912 2.0019536 4.707147 5.6789417 -3.239778 0.077647865 2.5741615 0.12424266 1.5803504 -5.7094793 -2.7894824 -0.6447097 3.2949157 2.0861654 -1.2198472 2.4072902 -0.41678634 2.411383 -1.3656574 3.7451272 0.3871972 3.638521 -2.6567242 0.9139707 -3.4131715 1.5315626 1.0814763 1.5941368 3.2343545	4'-(chloroacetyl)acetanilide is an alpha-chloroketone that is acetanilide in the para- position is substituted by a chloroacetyl group. It is an alpha-chloroketone, a member of acetamides and an aromatic ketone.
44229175	7.198112 19.52283 7.099755 -7.4871736 6.098227 -23.194752 -3.8623786 15.407821 6.0455937 13.347087 15.908842 -12.673369 -2.8913045 7.6619973 5.639327 -11.030122 5.3481913 -1.6282861 -29.74371 12.033335 -21.170467 -18.197187 -19.120308 -15.19706 -16.438316 7.246457 4.3908377 16.083231 -7.7988324 -15.215037 -1.5214148 -2.6592314 2.3776975 15.069635 18.47969 7.448988 3.9757125 18.230694 -0.2637393 4.905681 -14.113077 -0.07357851 -3.1711679 -7.8304524 -16.706087 1.8969005 8.641425 -0.007350512 -4.004235 7.491559 21.394728 -1.6726626 13.296816 9.800531 18.03686 -4.9171963 3.2616541 -2.0320063 -9.476279 -11.743062 5.793368 -10.825499 9.267294 11.464763 -3.5320766 -1.0911161 8.093225 1.314013 4.8534155 1.7391891 0.7282616 8.149781 -18.848042 6.5130386 -2.4166355 1.4453635 -18.282993 7.1869054 5.6557646 5.348549 -7.858337 -11.601632 -2.0795095 6.0233345 2.6760733 -1.9751885 12.52242 9.126293 14.91344 -7.7101154 -4.690533 -0.9904066 5.787772 3.1188629 -7.9203944 0.56435484 15.0628395 -1.4742866 4.902573 2.9850817 9.307408 8.3902645 -10.628932 -1.6097447 -2.683067 -3.643587 0.94418836 -1.9556677 8.035271 20.635914 -18.280819 -5.3020587 -11.143543 -2.484539 15.686844 0.037817053 -2.614954 -0.5339752 12.908319 12.44753 18.704374 -3.0195286 -25.02344 -0.5467514 10.961689 -21.916416 27.88532 15.009161 -2.117446 19.985775 12.043707 0.16431415 -17.076233 17.927757 24.091944 2.7043543 7.8106265 -0.7358216 26.45577 15.316698 -0.85225624 -5.9953427 4.2426453 16.554464 26.428183 -21.405024 -4.414699 25.887054 -21.598442 3.4112275 15.3361635 1.6281419 -22.073975 1.084625 -5.130314 4.9528646 18.249172 19.85358 22.099638 -10.355523 -13.750439 2.357548 -20.101797 -10.690606 8.995452 -12.353967 26.854057 10.958867 -18.343826 -0.7481787 7.2711606 11.681171 11.249366 -7.54467 1.3458768 -7.1608434 22.858948 10.260071 1.4097499 -5.79771 1.5141554 -1.1463286 -7.3268285 -2.8702219 10.849976 -0.0028516464 -2.2586586 -2.6396716 3.0441296 -0.9571472 14.713319 12.713754 2.2253516 -2.1048527 -8.065486 4.7105365 2.707607 -3.4139583 -3.4528968 -1.8908005 -9.3568 -11.130088 11.454645 18.466625 2.737515 4.2063737 2.5593956 -2.562453 13.106143 13.602395 2.7322326 2.9604306 -0.8112599 3.4746313 -0.97387743 10.468364 -4.6640253 7.491922 13.135889 -0.12631723 -2.2346947 -8.410514 -8.968189 7.602518 -15.543968 -11.181278 -3.438351 0.5781567 1.3835231 -2.882234 -1.7335019 12.680318 -5.667456 -6.371859 1.5651983 1.711891 18.176977 -4.6308813 -1.6296595 -4.235231 8.004197 -0.25219113 -1.839231 -7.3599863 13.418539 -1.4268864 3.2379959 -5.751901 -3.1296382 -1.2988368 14.195465 7.675996 6.1288004 -0.18431568 -2.1247997 7.8001533 4.9763284 -19.175337 -4.872361 -4.442687 -0.972698 -8.638588 -2.3474648 -3.0639362 7.1489315 -3.966524 6.0248103 4.2957425 9.907796 -6.5614824 -0.18909673 7.177368 14.878083 -0.44201094 23.242723 5.2775135 -0.11977884 -13.632465 -0.13792875 3.8306003 2.571901 -7.0819407 -8.781419 -0.14084633 14.054011 -9.588985 -0.7748448 -7.7294803 8.188101 -4.659437 16.698555 0.63276017 14.805825 -6.3737726 4.3014936 -17.026371 -3.6317081 9.186116 6.678398 7.9681683	3-hydroxypropanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxypropanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 3-hydroxypropanoyl-CoA.
167945	0.48750663 1.8824216 2.063514 -3.9719157 -2.2280483 -4.3355923 0.0947845 2.330067 -1.6450841 3.8801582 4.3145833 -1.2070715 0.8774777 -1.2231796 -0.40469593 -4.120799 2.945365 -0.6841084 -6.945187 2.0254757 -5.7208743 -5.135335 -2.2599924 -6.35804 -4.024449 1.8301771 5.022948 4.585154 -2.9658163 -3.6750815 -1.2057564 -2.3969684 0.7999996 7.1204405 2.6576161 4.501516 2.2179337 4.415027 -1.2113478 6.2568274 -3.2760751 -1.3666623 -0.16817248 -2.1221313 -4.4487667 1.1984471 2.1419985 0.32938966 -2.1849678 3.3323982 4.7437506 1.9899188 3.026456 2.5189488 3.973924 2.445814 3.7155876 0.8568483 -0.22706752 -2.8523667 2.5620718 -2.9303083 3.3791192 3.3572178 -0.5404291 -1.4001213 3.8190155 -0.15409717 1.2159382 0.1855126 0.49228495 4.337837 -5.304435 1.8935162 -1.3609691 -0.0068320334 -3.0560691 -1.1222442 1.6143937 1.2315553 -3.0252738 -3.271892 -1.0453727 2.0088222 2.9616108 -2.0541909 1.0180594 3.9898045 3.3986468 0.046855852 -1.489273 -0.017187476 0.6551297 3.2076714 -0.49555898 1.6925257 2.6541119 1.5158849 0.28948438 1.9304471 2.9264407 1.3034039 -0.6577523 -1.860416 -1.774827 -0.308637 -3.2312171 1.5700873 1.8580501 5.6408367 -5.172689 -2.888849 -4.4875646 -1.698564 1.0974787 -0.31860977 -0.36082596 0.3283054 0.13338295 3.7190554 3.501096 -1.381771 -2.817905 -1.594078 -0.00060617924 -5.1559334 4.256895 3.90454 -0.4969793 5.5328083 4.236976 -1.3974279 -4.3554544 2.4564145 4.0905094 -0.027511232 -0.6976282 0.6556272 8.983596 1.790669 -3.9545465 -2.308983 2.4415684 4.976486 6.6199102 -8.7155905 -2.1568866 4.040488 -4.364378 1.3928143 1.3349718 -0.8971859 -4.3602843 2.8167608 -1.3203325 0.64076173 4.0821605 3.9728262 5.6030717 -2.2822847 -4.286079 0.931589 -2.7027617 -4.217656 1.6148561 -1.7228945 5.2873793 3.155342 -4.61202 0.58414805 0.8488938 4.534586 0.8952562 -0.3281563 0.6414818 -2.1438732 7.7924724 5.980531 -3.9523492 -4.0980573 3.689258 -2.2873273 -3.0136693 3.0585992 2.2131805 -0.038258422 -1.5735923 1.1760195 2.0299785 2.0400667 3.1773682 4.2545214 0.99600536 -1.1385261 0.009603292 3.1151712 2.7015183 0.37141594 0.75262094 -0.62306273 -2.718817 -1.4674733 2.5923324 4.1783586 -2.5743344 -0.7336321 1.1309365 1.08553 3.0162253 2.4489672 2.1027663 1.5980126 -0.0019454435 -1.0970495 2.37612 1.7523955 -4.652471 1.198395 3.3457115 1.6977773 1.361552 1.8999127 -1.9933255 3.5368972 -5.5824466 -2.3104377 -0.43980113 3.9280844 -1.2264211 0.5574185 -0.018355537 2.6449285 -3.8048222 -2.1814234 1.7834033 0.60851926 3.4642959 -1.1649746 0.03313732 -0.7424457 3.2638912 2.9168377 0.5958879 -2.197928 3.1720486 -0.075944096 0.44617793 -0.042456664 -2.5362911 1.8261055 5.7700014 3.491249 0.474983 1.950685 -2.529053 -0.34851524 3.5626457 -2.8924537 0.8041294 -0.049222827 0.7423916 -2.9680614 -1.2337707 -1.8692441 0.6230713 0.3018174 3.7051587 1.6027663 5.468994 -3.6886184 -0.018726349 0.88909394 3.3027012 3.1271362 4.4547105 0.19681054 -1.580428 -0.32469085 -1.0006068 -0.1808406 -3.2156057 0.55024207 -3.0415587 -0.45555323 5.8008785 -0.5333717 -1.2806164 0.2749195 4.2374206 0.5964505 7.306964 0.027978465 6.1380634 -1.2189085 -1.3147883 -6.81834 0.25421357 3.6535203 5.0844464 1.6543076	(R)-pantothenate is a pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-pantothenic acid.
9835303	5.9995995 4.949037 -1.3379831 -1.7043097 -2.161832 -5.2127843 -6.200569 -1.5322005 2.350689 6.702859 4.088134 -4.045925 -2.2735288 10.4011545 1.605194 1.7180227 9.026225 -1.9226252 -6.8686104 7.1905646 -5.913529 -6.7878146 -7.938977 -1.4173409 -7.793992 2.5234911 0.52354205 12.284359 1.2973992 -3.3655088 1.7900435 2.4610214 -0.30499107 4.040911 9.981372 -1.8454819 -0.39995 4.247601 -3.1563056 -0.17879419 -6.862717 2.1973422 9.473847 1.3965018 1.1860974 -3.1795046 3.494133 -2.6397252 -3.129735 5.3385773 5.006065 -4.0097704 4.077379 -2.2138205 2.9263706 5.6424613 0.12172565 6.119382 -1.9328319 1.3456569 5.1692657 -6.034008 -3.3069828 7.4717474 -2.2966096 -1.9530009 0.88919866 4.18238 2.1705544 -4.0296493 -4.370184 2.6733425 -2.0511541 -0.6917753 4.5215755 -6.306275 -2.6843586 8.984955 3.736812 3.5284297 -2.9566827 -2.4995358 -0.47656804 5.8145294 2.7691307 -7.2681518 5.364078 -3.9009857 10.557732 -4.6319685 4.5029364 -2.6018047 -2.7766008 2.1342773 -2.596556 2.9593544 -1.5834769 0.22672 -3.7947946 -1.7770076 1.7155124 -7.8227696 -8.956491 0.82499295 7.897786 3.2035096 -6.080473 -6.205029 -5.9276056 6.497425 -5.9994206 2.260667 7.077575 0.66233087 7.0833983 -6.6609025 -0.35888806 0.13304836 5.445383 5.7192006 2.4432604 1.9165647 -3.6749582 -3.3621879 6.563051 -9.037047 8.267551 3.525504 -5.1928034 7.004385 2.674941 2.4297276 -8.602191 2.475757 8.295877 3.4391851 6.322642 2.439045 5.869682 6.314573 -5.0207767 1.1908461 1.2505544 3.1488485 0.33807528 -1.97793 -4.408877 5.6420956 -4.3792543 1.7180387 -1.8689214 -1.1276102 -3.8291156 2.0865085 4.322054 -1.496038 6.032168 3.0931878 5.3182993 -2.9406276 -7.3618307 1.080327 -5.9915175 -2.271231 -9.501642 -3.086435 8.305543 0.5131641 -3.0881987 -2.3251836 -1.3690851 1.9433384 2.7121348 0.56615615 -2.4400132 -1.7744877 -1.3383708 6.378938 -1.1782084 4.48254 -1.2632442 5.8880405 -6.2811413 -0.9940043 4.7595954 -1.625411 -0.048137486 -1.9871447 1.8936317 2.3994963 6.443554 4.3915043 4.170444 -4.539332 1.4235872 2.678763 4.437805 -0.093355924 2.0838253 3.974339 4.4049773 -0.016570687 4.4202065 5.4367423 5.5506735 5.509824 2.0182934 -0.19914106 0.28470594 6.310613 0.5049406 -0.6161001 -4.192449 -4.278766 1.1013871 3.8184302 -0.022854209 -4.740528 -1.8154877 -0.65555096 4.8243294 -6.1432977 -2.6237333 0.8313153 3.150451 -6.3372226 -3.348444 -0.67673516 -0.057394024 3.4878812 -1.7134504 -2.2723804 6.344179 0.20253286 1.3113533 3.0885904 2.5561054 2.220697 -0.31633317 -5.4244003 -6.3487267 -3.6956146 -4.2285814 2.7789176 -4.3037734 -1.165939 -0.086598344 4.3991127 -1.8520052 -5.216516 1.8827097 1.5354177 -1.2956305 4.12695 0.47285053 7.462263 4.6732745 -4.3703203 0.32331228 1.8910758 -6.776904 2.065851 -3.8614602 -1.2460864 -6.282094 -5.0342627 0.9498707 -2.6006904 4.5154366 0.73781127 -2.2925549 -0.82643634 -4.289726 4.4369698 7.6890635 -1.9128168 -2.007716 -3.01642 -2.0171666 -5.509404 -7.2309237 -4.7987413 1.1922324 1.0703292 -0.32488516 -8.154524 -10.551056 -2.7525518 7.63207 3.8170893 -0.5996551 -3.0290508 10.958434 0.17368612 -1.7338827 -9.400213 2.2501433 -3.6621747 1.2235525 5.831859	Bolandiol is a 3beta-hydroxy steroid that is estr-4-ene substituted by a beta-hydroxy group at positions 3 and 17. It is a synthetic anabolic steroid that is used as a dietary supplement by athletes to enhance performance. It has a role as a nutraceutical and a prohormone. It is a 17beta-hydroxy steroid, an anabolic androgenic steroid, a 3beta-hydroxy steroid and a diol. It derives from a hydride of an estrane.
121232654	-5.14009 5.750574 0.06714314 -4.0907288 -0.7582093 -14.641001 -8.393201 -0.7610801 -3.2317243 3.055181 14.404839 -12.163923 1.9395869 12.285345 8.125156 -1.4218793 2.142702 -0.40326363 -18.266134 11.281576 -6.8176584 -5.4003105 2.0066075 -10.561699 -3.4271097 -1.1382247 0.16067685 14.410597 -4.810116 -4.4321074 1.5249276 -3.8374503 2.7590306 7.7879825 4.0229683 7.330105 -0.24209183 6.013729 -0.199715 -1.1193886 -2.3850062 4.0581384 -0.5775418 -5.597186 0.13143808 -6.1122756 8.601687 -5.6842103 -0.20881903 8.314849 8.7488785 0.83062404 4.047275 4.173992 -0.8311444 2.1942923 -5.602022 0.9458705 -3.8288767 -4.077973 -3.4679215 -2.9327197 -1.8819879 6.9278007 -2.8894615 -1.3295891 3.3291569 0.15153442 2.6460483 0.9738075 3.5431764 1.9753158 -1.8878515 2.0874472 -5.008631 -4.1236224 -12.198139 14.431327 9.5058775 12.094354 -0.37192065 -6.274209 -1.1454978 1.7975144 1.6062953 -4.497543 -5.7625732 -1.4297413 14.943611 -2.308579 -2.777483 -8.020204 0.53802836 2.8804808 3.3590677 2.893272 5.0150113 -1.8476803 -6.1641073 1.142701 0.6637024 -5.175674 -9.146166 -3.733074 1.8788241 3.1704013 -2.8599312 -7.0444484 3.3866649 2.5469773 -7.501045 -4.807 -6.532091 -4.3116803 8.6496315 -2.7960374 0.9367304 5.2046566 0.90158284 7.971464 7.333391 0.013634056 -6.118297 -4.5882893 10.186467 -11.391535 10.467002 8.41478 -6.583455 2.1110218 3.591706 -0.18214701 -10.783436 3.80935 9.229244 4.4847674 -0.14063741 -5.555107 7.798494 6.526683 -6.494225 0.27014154 -1.3036363 2.7185156 16.015413 -12.745412 -4.648389 4.393269 -4.724702 2.3702452 8.287472 -5.062175 -12.1588745 3.0892005 0.25732982 5.522554 6.8490267 1.4746659 6.2965207 -7.638852 -6.9748154 -0.06559753 -3.6382046 -2.0756247 9.038867 -3.6024241 14.074545 7.606604 -5.582264 -2.8111873 3.8661375 5.51154 6.8927197 -1.1379213 1.3275154 -1.1064426 11.153293 5.7506056 -8.054552 -2.4133406 4.403646 0.12820935 -9.756094 -1.7569582 6.311264 0.63003373 -6.4126525 2.5059388 1.5908623 2.5670123 6.526658 1.9002194 4.357117 -0.38168913 -3.0076823 0.30948186 8.516935 -1.8978611 1.0410614 -1.4551771 0.98182034 -6.5299172 6.80283 6.4146376 3.1688032 0.16561021 -1.8567612 -2.14194 6.567581 4.520887 -3.1115603 4.599482 0.01745385 -1.1190809 5.1596813 1.9220606 -2.9749029 2.9246442 1.9277332 -3.974343 2.7340572 -5.776562 -9.829068 2.5695677 -8.870189 -2.0186653 4.433219 2.7279103 0.49039248 0.24182415 4.7107697 14.384688 0.27224147 -3.288535 -2.1801493 -1.2454841 -0.49975836 1.2147772 -7.267635 -3.116054 -0.5761644 -4.2934027 -0.86363804 -1.4273219 2.4802003 0.029820561 2.1316469 -2.9314022 -5.801878 2.331237 0.5218649 8.085712 5.0901413 0.8944721 -5.3721576 -2.6613822 3.228717 -6.943266 0.20695804 -3.8877974 -1.412981 -7.1968026 -3.2376404 2.9891965 -5.2693563 -1.2929139 0.5975994 2.017528 1.4302241 3.032757 2.3247993 -5.750348 -0.6889105 10.05429 13.5204525 -0.24244773 3.9544468 3.626981 5.0468516 -1.5944568 -12.507707 -5.444924 -7.5666304 9.960869 10.64965 -5.1557665 6.249244 -0.7102678 8.970734 1.752692 5.141733 -1.1465447 10.8222685 -6.344663 1.7833673 -6.8299932 -2.061247 -1.7254611 6.5932612 7.644157	(2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid is a guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is an alkyl sulfate, a guaiacyl lignin, a methoxycinnamic acid, a primary alcohol and a member of guaiacols. It derives from a ferulic acid and a guaiacylglycerol.
25200474	-1.0053201 4.733246 -0.61206204 -1.4419551 1.5752097 -10.933271 -1.8166733 -0.42227656 2.0041473 4.160985 0.9445948 -6.2061777 -4.8646617 1.4563389 1.7591126 -2.0581741 1.2583578 -4.6209927 -12.468696 4.352104 -3.2557375 -6.883141 -5.0209475 -1.0319927 -3.4286563 3.6023555 0.29159662 1.5771829 1.2128919 -3.8863282 0.9456518 -0.35831055 0.9392961 5.641594 9.516398 -2.1277883 -4.485029 3.6110191 2.2436397 0.67603785 -7.2141585 -0.1733617 -2.560876 0.16066687 -3.6842606 0.6732255 -1.2181438 2.8449132 -2.9173903 10.173994 4.077933 -1.84851 4.29107 -0.21940818 6.8209286 0.84998584 -2.547667 3.1126127 -3.8112023 -1.9506335 4.0496635 -3.7266564 2.0447793 1.8133991 -4.490039 1.6290225 2.2601955 4.2019 -3.0898454 -3.0753725 1.5945548 3.090115 -7.10841 -0.06611281 -0.8258955 -3.0225704 -6.303202 3.5643272 -0.27985752 3.8794305 -4.5730453 -5.0130935 -5.145529 3.9828916 1.8576958 -1.9636638 5.1559877 0.69047034 2.5605676 0.61432767 -0.39417756 -0.34534228 -2.0672336 1.1542323 -2.1369524 -1.2971246 2.8879356 0.9108478 -0.246731 -2.5204883 5.99536 -0.30830655 -7.0658884 -0.05160166 6.9942784 -0.62780434 1.6958984 0.994645 0.21770042 0.5709423 -4.422262 2.6269999 2.196448 0.78357744 9.581722 -5.642771 2.255672 1.909203 4.9707794 3.9678516 5.0789056 -0.68769383 -5.819877 -0.67518926 0.3452583 -7.409371 7.5004115 4.42719 -5.220836 2.7599437 2.2539468 2.6069064 -3.4468274 5.908112 9.134992 0.54544944 3.0273275 -1.9956604 8.30838 4.814186 -1.7600234 -1.3855532 3.0390851 0.9396719 8.795243 -1.3839356 -3.0609808 7.348669 -7.2288547 0.78971785 4.867045 3.0806644 -4.483698 0.3925206 0.49596065 2.326904 10.552716 3.5415444 7.068073 -2.8703032 -7.4471793 0.4814503 -1.3844686 -0.75105137 3.4265375 -2.8515978 12.568082 2.8225772 -5.003426 -1.236639 1.601993 5.757633 3.5039594 -0.5609357 0.2190164 -0.31794614 4.0945764 4.812171 -1.1564755 -3.232804 -4.7179403 0.31815118 -4.603358 -2.067812 0.77903175 -3.1863089 1.672323 -4.8579354 4.047021 0.7667776 5.55517 4.859582 0.19187416 3.2859783 -3.1711776 4.0687304 1.9315745 0.9904355 1.9172214 0.8077367 -0.44194043 -1.7530162 2.2518098 5.697113 1.3908608 -0.92432374 0.65942657 3.2002823 2.21498 5.3867464 0.8722601 1.4445987 -2.8406785 -1.7201636 -1.6114169 3.4788523 -0.8333839 1.9456297 2.8838282 -2.9512432 -0.48770225 -3.6969337 0.3301713 4.6275735 -1.4037325 -4.4696403 -5.782428 -2.5466597 -0.7999176 2.566584 -1.3488723 0.263782 -1.4720731 2.8510737 -0.17170954 1.588296 5.539972 -1.1216916 -1.9021882 -1.8788991 -0.9410879 0.43713173 -2.2731104 0.3826717 2.0902057 -1.015974 -1.1590871 -1.7011665 -0.2560085 -1.1248616 2.4969907 -0.6718171 -4.2056103 7.807365 5.5290375 7.464737 -0.07210394 -8.50355 -0.88704824 2.285602 -2.655277 -2.2088864 1.0484096 -0.8375331 3.0111487 -0.11012143 3.5969687 4.400747 4.3914285 0.65842867 -2.6468592 1.2415061 0.7855645 -0.5533888 4.935589 4.8993874 1.1810211 -2.2141142 2.748244 2.6071014 2.668774 -3.7815688 0.9166724 -1.6247767 4.9523253 -5.21141 -2.702668 -2.022136 3.2349942 0.50400394 2.2973988 -4.6723337 6.3851337 -0.83338404 -0.118174314 -8.0046215 0.104738265 -1.5822802 5.0640435 2.6206958	1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol(2+) is dication of 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol arising from protonation of the amino and guanidino groups; major species at pH 7.3. It is a guanidinium ion and an organic cation. It is a conjugate acid of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol.
25112663	0.54069567 5.776058 -1.9599053 -5.769336 -1.7330024 -3.5843868 -4.6236796 5.1848454 -9.158565 6.3504887 5.894869 -6.737304 1.6285832 1.2705512 -0.71519023 -1.7572608 4.201523 2.4144604 -8.140625 4.067549 -9.5186405 -3.2620115 -4.428497 -10.558945 -2.894872 4.0302286 1.7290192 9.76058 -3.4279375 -7.422836 0.11129001 -3.1268594 -0.22538377 7.2485733 6.5312777 3.6574192 -1.7089505 8.106466 -1.5250031 5.58398 -4.3027124 -3.332347 3.3345013 -1.3326168 -7.4884853 -2.071299 2.464151 -0.47646105 -3.8232925 5.9815865 8.2283125 0.83548325 5.4548197 4.881613 2.4611554 -1.6178491 1.5488278 0.893337 -3.6790175 -0.6420425 -0.7470181 -4.237424 1.7709285 10.557373 -0.7782553 4.040624 1.205528 -0.44899213 3.4750557 -1.5142982 -1.1662488 4.143309 -6.703448 1.5962267 -1.4524457 -1.980251 -3.9499037 7.5358977 6.4756536 7.1714377 -6.1258316 -4.233662 0.3912896 7.76085 3.9806588 -3.2533605 4.150388 0.5383581 13.391292 -4.3229947 0.31482467 1.1866945 0.050559968 3.6459935 -3.3321433 2.8148541 -1.2374758 -2.3563206 -2.3487716 2.2028716 2.218499 -2.7275894 -8.595642 -3.7198975 0.42204273 2.140526 -1.4757488 -3.9678807 0.17178126 8.637331 -6.3989553 -2.7483053 -9.117306 -0.92453384 3.3202972 -4.2327247 1.4724536 3.8311367 4.44312 9.492213 5.009183 0.9306759 -7.406811 -2.1141155 9.618968 -13.925421 10.578231 9.286204 1.0604048 5.731983 12.349269 -3.5427504 -12.815497 8.7389765 9.884009 -0.7764493 2.2784445 -3.1426868 9.398062 2.9748816 -4.517152 -1.1240298 1.4510736 8.376922 10.903436 -10.263536 -2.614337 9.170701 -9.393922 1.7591093 3.2019837 -3.2755249 -12.246922 3.830181 -1.2662787 -3.4925883 6.7493315 4.9562116 10.401807 -6.6485 -9.03721 1.5189016 -10.853078 -6.3596234 3.6278417 -4.5785966 12.2609825 8.986021 -4.3852015 0.57449937 -2.0945904 3.2710314 4.2391 -0.58433497 1.0541289 -5.359601 9.680579 6.0285177 -11.772135 -6.419848 7.4377384 0.9674616 -5.8115916 1.9353945 9.667594 0.8258662 -6.0606713 3.18835 1.4809464 4.37884 9.962368 7.6504154 1.9882299 -4.6541505 -4.671006 0.7613174 3.9145086 3.9728224 2.175073 1.8489025 -2.9835358 -7.7827992 4.649477 5.692723 0.9445622 -2.059626 3.4380836 -0.60517704 2.0118623 5.514292 -0.32442114 4.371566 4.6686506 -3.3095403 7.2180924 0.51496685 -5.9419737 -3.3084173 2.053455 -1.8695647 2.537857 -0.5680958 -7.089608 0.58058226 -14.255559 0.611098 0.8252077 -1.7134095 -6.0593176 3.6794775 -1.8882009 3.2668767 -0.27333546 -4.2365413 1.6281476 3.2949092 3.845851 -0.35968876 -0.23290086 -1.7286718 0.2864925 -4.457906 -1.0523514 -1.8584579 -2.4858112 -1.7857578 3.367781 -0.44375885 -7.176077 5.2581663 7.5646877 4.416224 2.0129955 2.6994178 -3.9385104 1.4416271 9.582626 -9.159006 -1.0954661 -6.390573 -1.610615 -3.7877955 -5.9144025 -1.5818092 -4.306773 -0.53401655 1.2116209 -1.347778 8.768885 3.6087599 -2.992987 -3.4949968 1.6744952 7.256689 8.697505 -3.126742 -2.213215 1.8361781 0.5835938 -6.5062957 -13.0023155 -6.3168125 -6.3345776 4.6072836 6.834879 -2.534367 2.1339698 -2.9898546 7.795113 2.514817 7.083803 -0.7182933 8.897859 -0.9814419 1.780373 -7.8366156 5.3092847 0.56514496 1.4421648 6.2329698	Ciliatamide A is a lipopeptide that contains N-methylphenylalanine and lysine as the amino acid residues linked to a dec-9-enoyl moiety via an amide linkage (the R,R stereoisomer). It is isolated from the deep sea sponge Aaptos ciliata and exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a member of caprolactams and a lipopeptide. It derives from a dec-9-enoic acid.
219023	2.0882378 8.857397 -5.4640446 -2.913288 -2.3146508 -5.691683 -10.674318 2.5280654 0.25280944 2.1672044 7.807397 -9.598325 -1.4348171 16.147078 1.2267414 -1.4166597 9.559899 3.0160475 -12.413533 6.471142 -6.0229897 -4.9331617 -3.490257 -4.0544124 -3.182281 -1.7017925 -1.7151991 8.493539 -0.8489783 -2.7901554 1.874964 -1.5054232 4.0434303 8.251826 1.6704283 3.8288186 3.8814492 3.7483046 -2.6107972 -4.198863 -3.0956383 2.7417972 3.8709497 -7.3989477 -0.27480474 -2.483293 8.279699 -6.0658526 1.6009061 1.617294 6.928927 -1.1942542 3.222118 5.884708 -5.073165 3.3450873 -3.7643833 -4.6244025 -4.9929624 -2.7482588 1.4804379 -1.654264 -3.6560895 6.2197547 -1.0570623 -2.3543582 2.2899044 4.15891 -1.453509 5.068789 -0.2513343 -0.9623549 -0.35661703 -2.508517 -0.25748158 -2.6185322 -1.5051792 12.709268 13.391585 7.7474017 3.2586818 -5.033833 1.5798223 4.566116 -0.35797787 -4.11032 1.863234 -2.246861 14.997929 -7.912399 -3.88125 -7.0544443 -3.2528317 -3.1701996 -2.4165256 7.277872 0.32931545 0.6098151 -5.6844883 3.7481759 -1.0391626 -10.989638 -8.739846 -1.5393168 4.459427 3.3132322 0.70936275 -2.7258887 -2.1362677 4.5160785 -5.005425 -0.4669925 0.930599 -2.821817 11.519664 -6.25733 -0.87156045 0.6543455 5.0024557 8.3345 5.5272036 -2.6843257 -9.42866 -0.4261288 9.815234 -7.4386015 10.477877 7.717167 -0.69028294 5.247405 6.0958548 0.62141657 -14.265701 0.24812362 17.88754 6.791798 3.1319702 -1.384119 4.241776 9.976477 -3.5168302 -1.3763617 -1.4155663 5.4588685 5.575134 -7.0936933 -6.9165893 3.5113635 -7.323145 0.63035333 5.538521 -3.0902653 -15.1083765 2.4163208 -3.543416 -1.5230719 8.338526 2.554924 -1.1027894 -7.985861 -0.9104219 -1.2740555 -7.8631124 -4.431431 2.246997 -7.5242 12.281759 1.2634721 -2.7804995 -4.1045933 -2.6552458 -1.1084043 10.930546 -3.7917056 2.5763893 -2.842633 3.6626122 2.427677 -2.8541436 6.3960104 4.7974806 0.5347471 -7.747422 -3.2288647 7.916279 -2.106253 -7.066834 6.764739 1.2455094 2.444078 11.102411 0.45927384 -0.9129067 -3.4920335 -4.041829 -3.000242 4.0048895 -3.6584349 -2.5461128 0.8602694 7.3956666 -6.3327775 1.526398 2.8056338 0.6807653 5.6996403 0.23582503 -4.170424 8.057572 4.8604956 -0.58089626 8.706912 3.9179113 3.0139277 9.049271 2.9070904 0.014245145 2.8427336 -7.3442297 -0.29117197 5.749664 -13.286665 -7.2836037 -5.1956987 -7.388441 -4.1396265 6.387763 -6.3078065 3.9356081 -5.7731915 3.8346353 9.207575 5.6807537 -4.312486 -0.9971584 3.0614693 -1.9927071 4.350938 3.5066805 -2.6421502 0.796387 -12.099658 -9.817555 4.689083 -0.8110378 -3.5573368 6.664955 5.625637 -5.6877956 -0.78471494 6.7603116 7.0869575 8.204331 0.5112815 -7.4617605 -0.4511767 5.568749 -5.4079313 3.9652019 -9.179413 -2.7442317 -4.1240487 -7.4916034 7.2738605 -11.529782 -1.1974814 -1.6537648 -1.3219068 2.2169914 3.51754 6.2800894 -2.5306768 0.33819824 12.601658 14.225252 -5.327508 3.429184 4.601718 -3.4035096 -5.4733243 -12.874159 -5.973713 -7.0254583 9.188916 4.453214 -5.0401344 -1.2697815 -1.8957763 5.672564 -0.32662934 1.7121376 0.19280502 13.31735 -3.5710578 1.7600676 -10.179304 2.307341 -0.063541725 1.8663436 6.857979	Diflomotecan is an organic heteropentacyclic compound that is (5R)-8-[(6,7-difluoroquinolin-3-yl)methyl]-5-ethyl-5-hydroxy-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione in which position 7 of the oxepinopyridine moiety is joined to position 3 of the difluoroquinoine ring by a single bond. An E-ring modified camptothecin analogue that has greater lactone stability in plasma compared with other topoisomerase I inhibitors. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, an organofluorine compound, a tertiary alcohol, an epsilon-lactone and an organonitrogen heterocyclic compound. It derives from a (R)-homocamptothecin.
71070	0.021477759 2.9130027 -4.010617 -2.3175263 1.2622344 -5.2246146 -3.5262084 2.2928276 -4.184328 3.6175976 2.2502372 -7.9953127 0.3406948 -2.6827307 -1.9727136 -2.5352108 -0.023848295 -1.3167055 -7.7238493 2.2266452 -2.627323 -1.5277883 -1.9254599 -4.208362 -0.6964294 1.6879406 -0.58712816 2.2680194 -3.6368332 -4.3117485 -0.42364308 0.18370344 0.8149245 3.7026517 2.1020706 0.56861067 -4.254398 2.6143453 1.521693 3.988798 -3.0311918 0.067642055 -2.32749 0.12741622 -5.8335986 -0.47731322 -1.7328527 0.07201013 -3.0740488 2.4644597 1.332271 0.8680908 -0.119552776 1.7077239 1.8511027 -0.260356 -0.90082127 -0.93531126 -1.3541706 -2.767224 0.52269316 -3.4593182 3.4386754 3.7117014 -2.0362928 3.1060755 2.500101 2.4103935 -1.4930538 1.7879344 2.892114 2.3039932 -5.265993 0.24155234 -2.2205517 -1.3711022 -1.1429653 0.56399 0.90391695 5.3470216 -4.0395417 -2.8530755 -3.9272232 4.6667213 1.5605433 -2.2518256 0.23459727 2.5665994 3.939023 -0.2521758 -0.96029246 1.327771 -1.7940935 1.8816048 -1.362999 -0.14898428 -0.55190665 -2.9191422 -0.49173614 2.2481039 2.8874083 2.1417494 -2.6975913 -1.3264433 0.4462181 -1.2309022 1.5010849 0.5495716 -0.77125335 1.860886 -2.3477035 0.809137 -3.5423896 0.72904485 2.201351 -2.2126317 2.765686 1.0414351 1.3432385 3.5157342 1.0084399 -0.43047577 -3.3708904 -0.0070760986 -0.53733706 -2.2555466 4.2869983 5.678417 0.68097824 0.26350302 5.7777495 -0.805812 -0.73870605 3.1558442 1.971061 -2.6796503 -1.1884649 1.1968901 6.627871 -0.6544023 -1.1034008 -1.072375 1.8625929 2.1799052 5.980272 -4.501801 -3.2272995 5.242301 -4.608142 0.7692704 2.3123493 -0.09749037 -1.0280747 0.4698347 -0.050133843 1.6756576 4.426717 3.9316263 3.8306332 -0.62064016 -4.052212 -0.3949958 -0.8552886 -2.6455343 2.3595498 -2.9330032 6.4681706 2.3944497 -0.9731124 -0.6292756 -1.7446557 2.282454 1.3800607 0.34276268 0.34311217 -1.772176 6.4639273 2.7291105 -4.982977 -7.0942354 2.5330617 -1.6468441 -3.8479936 -1.7994576 4.2447767 3.0434482 -1.4873048 -2.2878456 3.855324 2.9462712 6.06361 4.405865 1.0200806 -1.5127683 -4.1398997 2.4160974 1.4777849 1.7222067 2.3017013 -1.4973392 -4.336838 -3.2162015 0.45842564 1.7893646 0.51254416 -1.7563803 1.957579 1.50263 2.9236584 1.9869702 -0.6543669 1.9625874 0.8894089 -1.8424058 2.0080545 1.2458719 -2.3817983 -0.5018688 3.561498 -0.060692534 -1.0533184 -0.42934352 -1.9136724 2.5703046 -7.306012 1.5773919 -3.4323485 -2.2684946 -4.9388433 3.2263777 -1.2731794 1.6027306 -4.032114 -1.0926197 0.4071282 3.04264 3.3229575 -1.0022085 0.60613 -1.5204875 1.1546531 -0.09541572 0.029014066 0.83068234 -0.5624633 -2.316186 0.9069106 -1.0673337 0.058327496 2.6735287 3.8720033 -0.28628093 -2.2178152 3.5393472 -0.19644323 3.2639527 2.6269178 -5.157214 0.20760714 -0.41557437 0.85711503 -3.6278505 -0.57009935 -1.5175384 2.6448388 0.2846321 1.9929031 2.8059964 2.670894 -0.94267094 -4.679942 0.20341447 2.3795826 1.4549003 1.1793323 0.8829665 -0.5372384 0.011263281 0.3944658 -0.6433723 -2.2277546 -3.6063082 0.21768796 -1.6344119 3.8758316 -1.9647703 1.6209321 0.010044679 0.86472356 -1.1009812 4.2845187 -2.4106452 1.8243525 -0.9176471 0.21618477 -4.029259 1.8356009 1.4870054 2.4900355 3.1526449	D-arginine is a D-alpha-amino acid that is the D-isomer of arginine. It has a role as an EC 4.1.1.19 (arginine decarboxylase) inhibitor and a mouse metabolite. It is a D-alpha-amino acid and an arginine. It is a conjugate base of a D-argininium(1+). It is a conjugate acid of a D-argininate. It is an enantiomer of a L-arginine.
51351699	-0.39111185 -0.13100812 -1.8551444 0.44624066 -3.6937988 1.0287977 0.09999503 -0.9950288 1.0799493 1.5981642 2.6267343 -2.5776086 0.25687873 2.3469608 -0.17119464 -1.8956238 3.8717604 -0.637633 -6.445533 1.6955514 0.06922333 -3.7287278 -3.1903934 -0.4946577 -2.6004467 0.53811276 -0.4151318 5.3534327 0.14497663 -4.8333735 1.1020542 -1.7597377 -0.65895206 4.580907 5.116838 0.15992482 -1.1802679 1.3233712 -0.22834024 -1.983179 -0.99353766 1.1146064 2.63126 -2.6492462 -2.3926086 -1.7414408 1.7015119 -0.82801783 -0.14241612 0.932409 4.4177947 -1.348824 2.207401 2.6927924 -0.5441159 2.6405873 -0.019739863 0.69451225 -0.26313868 -1.6298096 0.8214735 -2.4459841 -0.81694406 6.3890214 -2.0679486 0.13875903 3.8787587 2.1451416 -0.918775 0.4487338 -1.8827878 0.52652645 -3.9082713 -1.3674382 -1.0425217 -0.7015235 -1.6347436 3.4225218 2.235749 4.2982683 -0.9435836 0.44087732 -0.3412661 5.7829866 -0.27396047 -2.849796 0.41912255 -2.6525543 4.795391 -0.94101906 -0.4789125 -2.0899124 -1.522298 -0.05122511 -0.91005415 2.5797665 1.8293691 0.856611 -1.6395948 -0.4700652 1.8434362 -2.7152624 -1.4529442 0.861215 1.1420448 2.4722703 -0.64679205 -1.4239038 -2.2932947 3.5328493 -2.3826618 0.31757507 -0.7130804 -1.8872707 1.4531428 -0.26659557 -0.19997473 0.16404201 2.3807375 3.639329 0.4243639 -0.28651312 -0.48885405 -0.15466875 2.9542234 -4.3015685 5.056285 1.1650249 -0.71927595 3.018667 2.2251709 -1.8058269 -4.224901 2.0644293 3.8181465 0.9025598 0.9417044 0.72196025 3.0282984 3.3315487 -0.79103774 0.37022373 0.17080206 1.2964337 2.7699578 -3.1838596 -4.7226205 2.9514945 -2.1978345 -2.3764956 -1.3084897 -1.671507 -3.8134985 2.0389504 1.6428239 -1.1545812 0.19381185 1.5040746 0.061679363 -1.8024639 -1.202547 0.61987007 -1.2154477 -0.32686293 -1.690944 -1.3315884 5.7985024 4.073025 -3.4850268 -3.180974 -0.96310055 3.3363633 2.0131783 -0.9294068 -1.1266543 -2.6499238 1.7738147 1.7688122 -2.025288 -0.40767458 -1.0847144 1.1698685 -1.5237573 -0.7861544 0.57410604 1.3570213 -4.334781 2.599302 2.1259727 1.0718706 3.2531452 2.149713 -0.22603074 -1.9370904 2.2045228 -1.0906036 2.199987 0.5258857 2.958264 0.63436586 1.0551405 0.06969215 1.4887292 3.6280136 0.03713318 0.14015774 1.3652463 -2.1475854 1.3991535 -0.23170082 -0.029488795 1.4919901 -0.3625577 -1.7888474 2.839788 1.8013874 -0.6509995 2.3751009 0.34757122 2.4236138 2.0982993 -3.2555559 -1.806037 -0.69010437 -2.9805439 -0.4114862 0.16509157 -0.6775592 0.32968718 2.6980846 1.7048484 4.3851666 0.4046172 -0.60814387 0.28652313 0.47941163 0.0038430989 0.14775541 -1.4395375 -3.6180544 0.04149712 -1.8296666 -1.4742049 0.85503876 -1.6574526 -1.2381911 1.9094377 -0.11023264 -3.9585729 -2.015139 1.3105736 0.9163667 2.39524 1.2315049 -0.48671797 2.0011795 2.4316785 -2.47556 0.59174013 -1.0762627 -1.9209231 -0.014483154 -3.5886095 -0.5581336 -0.7465107 -1.3317114 2.7622185 0.67901444 3.3511274 -0.9317305 1.6905211 -3.063546 0.029380038 5.933798 4.8316603 -1.8402555 1.4777427 4.337202 -0.5758587 -3.2099783 -5.6678467 -2.4984186 -3.35071 3.2428732 2.6268673 -0.61017126 -4.2003875 0.6754163 3.351317 2.356511 3.6610363 -0.050107926 5.9192653 -0.988448 -0.48286784 -5.7676673 0.6288031 0.20942622 1.0454686 2.3662355	5,5-dimethyl-3-(1-thiocyanatoethyl)dihydro-2(3H)-furanone is a butan-4-olide having a 1-thiocyanatoethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a member of thiocyanates.
72551473	9.987722 28.179054 5.9472156 -11.8354645 4.950739 -29.113106 -9.897258 14.802653 -5.791547 20.913574 30.039513 -19.13766 5.316972 11.0752125 8.820008 -10.899013 13.464644 6.810319 -44.249886 16.89782 -18.272017 -17.02369 -17.016592 -24.978682 -22.255058 12.530518 6.456508 30.028337 -11.856135 -18.942081 0.5360287 -5.1296067 -1.015499 19.112524 34.76597 15.395713 4.207979 27.346361 0.5538089 7.8293543 -8.318354 -9.982737 -8.198048 -9.271852 -26.391306 3.3845122 6.737277 1.7152215 -5.6494007 13.547648 28.83755 5.999142 19.329464 16.564518 20.088198 -11.769873 -0.62977326 1.3471769 -7.059127 -17.789948 4.619415 -20.887297 9.233511 29.258907 -1.1286011 0.4573622 7.350281 1.9203973 10.624108 -8.804006 5.623254 3.9909606 -24.282402 10.837708 -1.362422 7.6162453 -21.054682 18.971512 10.904449 8.867532 -12.186343 -6.8070884 2.7765422 21.405924 4.225051 -2.990834 9.160137 4.2710695 27.145073 -20.577343 -1.5275273 1.2761682 17.411413 -0.2763246 -9.078037 -2.9366584 12.720662 -1.4868337 7.685281 8.37274 14.790908 10.214064 -17.121605 -2.0620754 -8.91594 4.762426 1.6127901 1.1627905 12.941591 28.910755 -22.328167 -2.2317195 -24.082453 -9.299355 12.55862 -0.33800572 -13.300259 11.289991 20.411602 23.218987 32.50449 -1.213217 -18.83024 1.1421376 22.583149 -42.55581 37.861233 29.241716 -10.573402 32.451244 22.619335 -8.900571 -22.04263 21.58531 35.045586 -5.1444 12.612961 -0.30798024 37.198032 21.539936 -3.8086474 -4.9821014 8.938635 20.333479 35.133217 -38.327408 -11.427416 36.6892 -32.199863 1.3331913 14.323709 -2.4802277 -33.188198 6.7803884 -10.586609 7.432235 17.252222 29.068354 38.464725 -15.943624 -24.055912 8.059288 -22.812994 -14.212645 19.8537 -8.241484 30.456316 23.545101 -18.0752 3.3500545 6.172676 19.02374 11.070768 -2.0401056 1.4406993 -3.3468585 35.738567 10.5912075 -9.314055 -7.6957197 1.1489948 0.7593216 -10.60962 -2.6831188 23.10954 3.8597121 -5.927864 -7.0381775 7.0154595 5.296174 16.301134 21.727396 4.8379564 -6.769164 -0.404546 15.103414 10.072404 -0.1707312 4.601054 1.9491084 -6.613912 -7.5236464 14.441953 13.994635 7.014637 -3.2564774 3.2118437 -10.490228 14.763583 8.308431 -0.62347746 8.313298 9.850142 -7.153022 5.692139 7.450582 -2.8493488 0.33001477 17.96157 -6.51435 -8.024411 2.6982813 -14.802217 11.496596 -33.08844 -3.2688086 -15.386868 -1.6596612 -2.9181974 4.42457 5.424357 14.197159 -7.1660385 -10.8821745 1.674015 1.8073922 27.808294 -7.663687 -12.839902 -12.3221035 2.1677787 -1.993068 0.7397806 -7.8757205 10.295226 4.927798 -1.6516945 -8.499467 -8.05936 14.149655 23.165087 9.614066 4.097086 3.1168358 2.7079985 1.494502 15.0022545 -23.218378 -15.721336 -9.305566 1.5022342 -13.646941 -10.037601 -7.00169 8.246388 -1.8489553 17.482681 -1.6470922 17.905788 -8.795631 -6.2887955 2.8036811 11.303208 -0.30440924 17.169224 20.833145 -4.072162 -9.752792 9.908875 -3.5130618 -6.185866 1.8496574 -12.391679 3.7984328 19.101267 0.31309727 1.6245368 -11.937582 15.915538 4.2924757 16.90864 -2.6083584 18.7956 -6.261475 7.6289825 -16.298378 0.83561915 9.600041 6.3183246 8.073513	(2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-).
146672858	-2.2864873 0.62197065 -0.63226783 -3.2721624 -0.60744244 -6.2226963 -2.2720382 4.5615907 -0.1381863 2.1539927 5.3134513 -7.117944 1.2167648 5.563595 4.674064 -2.272969 4.6235347 0.101804584 -10.039034 2.5835211 -3.594691 -7.724565 -0.27872777 -6.3235273 2.1370847 0.6470573 0.3969257 7.1492524 -3.457514 -4.5739894 -1.7681429 -3.4017346 3.3941536 3.3035026 0.42341304 4.467309 -0.039079577 4.3015947 1.1621735 1.9767457 -1.6950547 0.2875493 -0.033818092 -5.249442 -0.68400156 0.08992048 5.765941 -2.1681924 0.57163435 6.7063303 5.668378 0.20240359 3.244371 4.9092145 0.27228862 1.5412978 -4.6323123 -4.1445556 -1.1260504 -0.9858084 -2.4625766 -3.3330405 -0.48550805 1.5296624 -2.6091745 -0.14038855 2.0408616 2.2065542 0.5608661 3.561001 3.941089 0.52120215 -2.3153765 1.0320357 -3.1417518 -3.5012782 -6.558374 7.0186214 6.1833663 6.0731053 -0.74782187 -4.4006977 -0.07846122 1.1400479 2.6479833 -1.0122539 -0.5577676 -0.24342424 7.0491757 -3.342855 -1.4222935 -2.3126268 0.3130679 1.445317 -0.16861182 0.45202035 2.393647 -0.022908933 -3.872143 -0.11272149 -0.063716054 -5.493396 -6.4196663 -2.4423525 1.3237957 0.25640112 -0.57870406 -4.311637 2.8243356 0.21754256 -4.2073255 -0.81061476 -4.1368175 0.2235059 4.986574 -2.4257996 1.4323623 -0.59384716 2.3342664 7.5979123 4.2634583 -0.12742111 -3.7581847 -3.63322 5.20153 -7.0193644 5.688503 6.4284024 -2.6322296 3.2027655 4.3833675 0.51181287 -7.279489 2.1253898 9.321237 3.925295 -1.391723 -1.7813969 7.0786643 7.590469 -3.0307958 -1.8572159 -3.01188 6.002915 8.507325 -7.772045 -1.1413326 1.4720082 -5.646589 -0.10799453 5.696402 -1.5882995 -11.370361 1.6018646 -3.0237849 2.1335125 5.698237 1.9002638 2.3701103 -6.6550293 -4.9957614 1.0337828 -1.288399 -5.219403 6.3436937 -3.7005475 8.17803 4.6163373 -3.5403497 -1.8667582 -0.006946966 3.6561399 5.671392 -0.40947783 0.51903087 -1.0668615 6.155408 2.9141974 -3.733637 0.08535807 5.098237 -1.9370697 -8.66267 -1.5840341 3.7004251 -0.13133043 -6.387546 3.341063 -0.5532332 2.47894 5.97491 2.163225 1.6004772 0.299528 -5.2272463 -0.79796356 3.8213267 0.020505395 -1.4704067 -2.1703439 -2.3862023 -6.3848743 2.0541422 3.3203502 -2.2435508 -1.3456709 0.55238694 -1.6584862 3.5294628 2.7424643 -1.2221735 3.500618 1.285084 -1.8320955 3.4395933 0.9717727 -2.2764983 1.5330147 -0.059759587 -2.0100968 0.3583656 -1.3134934 -5.916339 -0.2716049 -6.5203876 0.6523753 4.1680703 -0.5595835 -0.7356777 -3.97904 4.322331 7.0956864 0.26954138 -3.1591356 -2.4508698 -0.07908423 0.5680915 0.70247155 -0.99243927 -2.803407 1.7717018 -2.9710581 -4.5978317 -0.24027547 1.9373882 -1.8850672 2.648289 0.59471506 -3.2838778 1.1043787 4.1352954 4.7457776 1.2314577 0.053446963 -3.8663952 -0.96001434 4.126071 -4.0348277 0.43432567 -6.385208 1.0902766 -7.099142 -2.835531 3.3933682 -5.023857 1.295543 -0.2724588 0.34999081 1.661093 2.3857844 1.3523806 -2.3766477 1.9859923 10.362264 6.6847415 -0.7598553 1.6571178 2.887234 0.56326854 -1.5230519 -8.408366 -2.615632 -3.0296388 3.5055435 4.9079065 -3.8178072 3.1358125 -0.58873093 7.266198 1.1403576 3.9400392 0.59347594 4.6473827 -1.8519081 1.7784882 -4.795149 3.6536975 -1.7706393 2.674211 3.6719153	Dehydrocitreoisocoumarin is a member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2,4-dioxopentyl group at position 3 and by hydroxy groups at positions 6 and 8. It has a role as an Aspergillus metabolite. It is a heptaketide, a member of isocoumarins, a member of phenols, a beta-diketone and a methyl ketone.
40468118	4.616224 6.883543 -0.414425 -5.948296 -1.8482198 -5.1216435 -5.069078 4.137336 -4.6056886 3.7580335 6.039069 -7.766087 2.1890023 4.332979 -1.0817163 -4.578687 2.6261246 3.2292767 -8.631319 2.8394463 -6.2072377 -5.4733667 -2.6918235 -10.3332205 -3.3456182 5.242622 3.1617775 10.34282 -4.934741 -5.3428125 -1.2345631 -4.059026 -0.2947351 6.2263174 7.724806 5.2998815 -0.8356015 8.293059 -2.5604382 5.7079363 -2.2880642 -5.8121023 2.0348194 -2.4110441 -6.9169474 0.23115715 0.3618252 -0.43332323 -1.8750551 3.0174267 6.4222136 2.8317244 3.705312 5.6777086 1.4740294 -2.383548 1.2359524 -1.980019 0.07369816 -2.1492279 -1.0258629 -7.1433487 -1.0884808 7.725742 3.607551 1.184031 1.0671123 0.68492466 2.5610502 -3.1238003 2.5362947 0.52142745 -4.6654124 0.5501155 -1.6551162 -0.833799 -3.3366203 6.8031235 3.8530324 3.9828403 -4.5373917 -4.0967584 1.022468 5.564564 1.795423 -1.9668912 0.24532314 0.9614085 9.784863 -5.6279535 1.1358589 3.0536706 2.6753445 -1.4970669 -1.1176354 2.21012 0.40789762 -0.4069241 0.3011459 3.5845714 4.5377274 -1.8124676 -6.137957 -3.092113 -4.0422416 3.8564713 -0.7722471 -0.29704085 1.3845067 5.9023185 -4.70787 1.2364751 -7.5021644 -2.7103958 2.3320792 -1.5301118 -0.7974372 2.0368416 5.2469325 9.061721 9.351165 1.2671041 -4.52977 -1.1296372 4.607686 -11.347336 7.118827 8.0838175 -1.1724617 5.0845394 9.686554 -3.954216 -6.026951 1.2214084 8.350471 -0.77099454 3.492972 1.7335563 11.39591 3.0069497 -4.5410895 1.0130556 0.1981689 6.749859 6.371635 -10.50548 -4.330246 6.188361 -4.713692 1.114688 1.1730202 -1.7929283 -10.008133 1.995311 -3.213507 -0.5316536 4.284268 7.1382647 8.697854 -2.4527388 -7.8291707 4.8017964 -3.0722435 -6.7936053 4.842515 -1.7412485 3.9208593 5.866215 -2.928399 4.002696 -0.1569174 7.246924 -0.25558665 0.7539402 -3.1956177 -0.42535472 8.382026 4.1754527 -5.8623085 -6.7141757 3.977716 0.18210673 -6.8148556 0.11244391 5.455713 1.2441617 -4.0402694 1.8714099 3.0561118 6.392587 4.2987466 9.998618 -0.017371356 -1.8434486 -1.4537 2.4094608 3.81827 3.5581336 3.3117166 0.11536117 -2.6953464 -2.063868 2.869917 3.6009154 1.3210951 -2.448172 1.3261303 -2.141471 2.9765346 0.7347262 -1.410134 1.6459327 4.580176 -5.527946 3.054735 -1.7791754 -3.759855 -3.6524353 3.811325 -1.5919862 -0.988822 1.9353687 -4.6344023 4.400012 -12.501665 0.5492629 -1.0903815 -0.10728261 -4.3640604 2.2707028 0.86828107 1.3465747 -0.7054463 -5.1853743 2.2662997 -1.3003309 7.125672 -1.460544 -1.8331728 -1.8196429 -1.5634729 -4.3724117 -0.645234 -2.6723847 2.842321 1.249162 1.5288618 0.42887905 -2.9857707 3.392377 6.0031023 1.7539668 -0.61114466 2.481775 -0.53974175 -2.523289 8.311781 -4.2392254 -3.7466605 -4.643708 1.7208831 -5.253707 -2.900329 -1.8318714 0.017489888 2.2257888 2.7776856 -3.6337464 5.8799653 -1.4077371 -2.1718826 -1.6036855 2.490316 5.458191 1.9610249 5.4927893 -0.056502536 -0.3111461 2.0639033 -5.028092 -8.135181 -0.61548245 -3.2258575 0.45916012 6.9935284 0.5436981 -0.022446543 -1.0135976 7.001546 3.6226804 5.6354904 2.5776916 6.4114857 -0.9722957 0.79124475 -7.155449 3.5268097 -0.18536791 2.6477795 5.20656	Prostaglandin B1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, a prostaglandins B and a prostaglandin carboxylic acid anion. It is a conjugate base of a prostaglandin B1.
16736024	-1.0358483 7.826003 -2.6161695 -5.319574 -4.8770323 -15.644558 -5.03161 1.6804276 4.737769 4.8767924 8.962392 -9.050543 -0.27149272 12.0137005 8.048406 -2.1430204 8.507606 -2.974976 -20.312603 5.0703096 -1.4275134 -12.922324 -3.7209678 -6.8737664 -3.372973 -2.7283962 2.4435043 14.484113 -2.3294606 -7.896734 -0.46499494 -3.351435 2.8983645 7.677794 8.336959 3.9654174 -0.8187642 7.5874753 2.8309731 -1.978393 -4.100846 6.21315 1.4604313 -10.558499 -0.9549191 -3.1423328 5.7988386 -1.0539558 1.0917704 13.59968 10.759664 -4.1816726 5.8240523 5.7176914 4.6618047 3.121348 -8.120784 -0.02960325 -4.1202765 -2.846252 1.2543033 -3.937569 -2.378058 8.525267 -8.057418 1.5472219 4.4114094 3.5471213 -1.3523949 1.9261596 4.490119 2.7208183 -8.545986 2.1355488 -1.8334405 -5.8069916 -14.699641 13.661996 8.946563 10.813779 -3.3360646 -6.1842794 -2.7377708 4.7422686 2.0876029 -4.5149345 1.6031005 -4.1762433 11.508021 -4.40248 -2.5158103 -4.8858714 -1.116143 3.3086274 -0.3896712 1.5657786 7.2329693 2.0073876 -6.03855 -2.9983556 3.8378222 -9.684632 -13.353491 -1.7034987 6.969587 3.2023618 -1.4559585 -6.976285 1.4123673 1.2921425 -5.222982 -0.34827128 -2.856537 -3.5525606 12.907038 -6.5258646 0.97626466 3.3459277 5.723863 10.857568 5.6716456 0.77902395 -5.719086 -3.3368719 8.626793 -15.792624 12.799695 8.079131 -7.0298 7.2777753 3.6698809 2.5364554 -16.146832 6.5019364 19.237408 7.4353795 -0.6685733 -3.02619 13.313244 15.80081 -7.414357 -2.6114 -3.8091364 4.195291 16.654854 -14.530334 -6.9671445 5.7774243 -11.330249 1.5881444 8.24451 -1.8688394 -20.377453 5.896805 0.8483969 2.8876224 11.589146 6.3584538 7.8894444 -10.2587 -11.437456 2.606874 -4.2645 -5.571332 6.1921916 -4.36773 21.923273 10.321733 -11.391835 -4.7499433 3.259668 9.570604 8.077291 0.9871884 -1.9888219 -2.1906672 9.765082 9.033936 -5.8826156 1.8852041 0.09011182 -1.6939065 -15.899294 -3.5363522 2.943221 -3.3858566 -9.821562 3.641936 -0.5591301 0.24370316 8.721587 5.180401 3.4805863 1.0684826 -3.1353338 0.39904982 10.194168 -2.2433815 0.4781155 1.8629067 0.96248865 -8.356638 4.23244 10.643647 1.2669687 0.43187433 2.371639 -2.582613 7.616865 6.854924 -0.23836343 5.915679 -2.8453841 -4.561875 3.222054 3.1124399 -0.96954834 3.8156579 3.9025302 -2.4930289 2.3872962 -5.836961 -7.046934 3.3381052 -8.419339 -3.724152 1.7177471 0.28510362 4.5357285 -1.4569873 7.5538516 12.044163 2.539918 -3.399812 -2.9836373 1.3510358 1.0255814 -1.3125186 -6.9583426 -8.136482 -1.2983923 -3.1618214 -6.800292 0.17115548 1.787173 -3.0076342 2.0843694 -1.324597 -5.1233087 -1.426178 4.367867 7.284964 -0.7034805 2.974417 -0.93607473 3.0675244 0.986772 -8.121023 0.8031931 -2.7233155 -3.329028 -9.069282 -5.108889 1.8573458 -6.582936 2.1893234 3.3629565 3.8578482 4.8115816 1.5317087 3.4495118 -5.03646 0.7358388 14.416725 12.142099 1.1048636 1.9503877 5.462564 3.660965 0.53828293 -14.406332 -5.3119574 -5.7025404 6.2195926 8.376345 -8.746259 0.7366794 -2.0711558 11.641564 3.5687115 5.2103353 -1.1549764 15.54742 -1.8938804 0.8572626 -14.098588 3.3631637 -3.226162 6.631296 7.821391	Alvaradoin J is a C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, an acetate ester, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
91857848	-3.6417415 8.872155 5.427512 -0.7122841 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729506 -0.7721553 -6.820405 -12.063297 8.233935 6.311497 -3.5097754 6.740799 -11.172849 -29.855234 14.134892 -7.050888 -18.814167 -14.158139 -6.5003915 -10.976693 2.8165488 3.4184933 7.4701476 2.0028825 -7.3593216 3.0551581 -2.343244 4.1032 11.104005 21.169403 0.19313955 -6.7915707 12.531483 3.3900175 0.27957863 -14.058363 4.7865167 -2.36844 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463828 26.483076 8.889223 -3.8604295 12.765241 1.8578576 18.888315 0.13692938 -4.9873276 12.330558 -4.5839424 -3.1429791 5.678321 -9.356169 1.573558 6.6827927 -7.780188 -0.2158545 5.5155525 5.341176 -1.6555716 -9.70321 1.2744743 6.075592 -12.320816 5.2357106 0.20912445 -8.515176 -20.865133 13.982516 -1.1725869 2.4864695 -11.048367 -9.360183 -7.04356 3.53196 6.787879 -2.585921 11.884125 3.455969 9.940063 -4.138721 -1.2194475 -0.50835365 -0.63993907 4.344227 -1.9256668 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918539 -17.53771 -0.6895019 11.661287 5.1059155 -1.494349 2.9004595 2.5177484 5.7874336 -9.335434 7.8587837 5.4459906 -2.9877646 18.299046 -12.398084 -5.5613604 6.624629 12.825767 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570824 10.235925 -0.11029607 5.890707 -15.353362 20.516405 26.683119 5.5546026 6.699165 -4.3642783 19.973494 17.067009 -10.59051 0.04394283 5.359038 5.6871357 27.89018 -9.418882 -10.139457 20.238844 -16.107197 2.8948712 11.367554 5.1148357 -12.438609 5.012711 0.21614589 7.2066507 23.361748 12.585996 24.862486 -5.5214972 -22.964384 1.2551533 -11.084052 -1.084372 7.434612 -3.4042695 35.31741 9.362168 -13.594613 -0.10320934 9.814903 14.101135 10.698382 -3.1319087 -4.1172023 0.97271955 16.554815 16.061743 -3.8279228 -2.1670516 -13.540986 2.791122 -12.452092 0.3119548 1.3533101 -4.8303947 4.324677 -10.554863 4.408814 -1.2951689 8.643358 6.6898656 2.9924603 8.533209 0.73980033 9.830165 2.3937426 1.5452785 2.6700692 2.8579867 1.4173591 -1.9017892 6.8841615 16.625664 6.6409173 -1.3276874 -2.8442116 0.79358363 -0.20725232 10.26616 2.808643 -2.8236964 -9.599146 -4.775314 -6.601723 10.438602 -3.0960484 0.4670878 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474765 12.499078 -5.117874 -12.32497 -11.976736 3.8907154 5.687753 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.57032 -1.0193633 -17.375162 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682804 3.3170166 1.9003752 -8.680937 -3.494672 -2.4131584 4.4881396 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.490839 -8.429579 4.730801 -9.052515 -8.479871 3.4528375 -1.2123084 2.318442 -5.2441087 9.202003 6.911906 12.634853 -2.5598238 1.4023806 1.0362087 1.3544114 1.3557962 19.317892 18.253464 -1.7847242 -8.603496 9.173966 8.298862 0.6277058 -3.561143 2.8585975 0.028369114 12.695849 -11.488305 -7.4234767 -4.9910636 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.521445 -18.990326 -2.7911396 -4.5876775 10.7449255 5.046063	Alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-Manp is an amino trisaccharide consisting of alpha-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and D-mannopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Galp-(1->3)-beta-D-GlcpNAc.
104946	2.0785575 8.735843 -4.376758 -6.702129 2.804075 -8.149554 -10.0687065 6.8881865 -8.771139 3.192317 8.199309 -11.007884 1.0353366 13.079805 5.0044527 -2.2216983 6.3601804 3.6562967 -10.547202 5.900021 -6.3898616 -2.3546793 -2.4961922 -12.261708 2.557626 -0.3874701 -0.23616096 12.365136 -6.5964684 -4.410685 -1.2057703 -0.22881964 4.566091 6.021178 -0.16382173 4.810093 3.3551724 3.6613824 -1.7973564 -0.8456503 -5.621918 2.2124736 5.285177 -5.3877153 -1.803544 -1.0053452 12.584726 -7.4327507 -1.7844511 3.7065916 9.44386 1.8611723 3.539034 2.950111 -5.8099036 0.3328207 -6.6183095 -7.573275 -5.988345 -1.17789 -0.42447743 -2.42963 -2.9049861 2.699017 -1.5742061 3.3556085 -2.1040874 -1.1902822 -1.9669954 4.837726 2.9304724 2.357166 -1.3898411 0.8973365 -3.8302588 -4.365614 -6.9096 13.086681 11.8699255 11.06001 0.7289357 -8.727322 0.72606903 0.979068 0.21965957 -3.6405766 1.8114679 -1.6433485 15.852959 -4.914213 -3.4761806 -10.617221 -2.5531142 2.2455647 -0.74812037 4.236972 -0.7499669 -2.4630833 -10.459266 3.282382 -2.0947757 -9.579734 -10.655419 -4.558219 5.4697027 2.7489035 -1.5608433 -8.012704 1.4658258 3.9456925 -5.3158946 -4.407044 -6.667405 -1.9089202 12.109593 -6.8692627 5.2917514 0.7513394 1.6173255 11.228467 2.0415049 -2.4461865 -8.588632 -1.2045377 12.168632 -11.041666 9.197637 10.611987 0.46298486 4.074743 7.802702 0.4645105 -14.32818 4.1213446 11.713208 5.017209 -3.2997074 -6.357585 2.6058972 7.131297 -3.9467964 -0.07846436 0.916317 6.9734735 14.180539 -8.797229 -3.696119 6.0454645 -8.66179 3.8330033 12.631417 -5.7461095 -13.547149 1.9349263 -5.024722 0.28399128 5.6207013 1.7653855 2.258737 -11.390108 -2.197451 -2.1102936 -8.965437 -5.113107 7.8447843 -7.15995 16.05305 7.1248083 -3.2774115 -5.9303155 -1.8320594 -0.8049103 10.837877 -3.0773356 3.9425423 -3.5386875 4.7480516 -0.05447512 -10.031228 1.1555058 11.732814 -0.9853686 -10.023175 -3.0608253 6.025457 -0.2392241 -7.504093 4.174112 -4.478874 2.5260053 13.686032 -2.6477232 2.1117685 -1.7662572 -11.243857 -3.4254553 3.6829991 -1.0581628 -2.2751336 -1.2244127 3.0484967 -14.1606 1.9254119 3.177201 2.113311 2.7835722 0.50626314 -2.8110414 8.08258 6.071135 -1.3838985 8.0366535 3.2827113 2.5067332 9.215448 2.4561875 -3.0171142 1.299034 -2.5451288 -3.2902088 6.508512 -12.032995 -11.152105 -8.6141 -11.39671 -0.5835203 8.760912 -4.913007 1.1119102 -3.9048157 1.9697342 10.904468 3.2755256 -3.971069 -3.8715444 1.8903838 -3.796783 1.9756114 2.2161298 -2.756052 2.0784452 -9.36102 -6.9175124 -0.33815238 -2.6400814 -3.6098542 6.830074 1.8870286 -6.6562176 5.8394194 5.188576 9.830703 8.210415 -0.54289955 -8.591354 0.8160987 6.008653 -7.047334 0.8570029 -13.65819 -2.1901896 -4.807419 -8.896006 6.352957 -9.336243 -1.7839594 -3.984604 0.8064014 2.7097635 8.209922 2.6841383 -1.6343071 0.6854652 12.74801 15.572267 -7.15736 1.1760079 5.096342 -2.3198447 -1.4552784 -11.577862 -11.578148 -8.146792 7.6662154 4.653135 -5.5828395 7.287813 -1.5760776 6.931813 -0.19942294 2.3941493 1.8494045 10.059646 -2.9449363 3.7189 -7.7715187 3.3249674 -0.37681296 1.0769404 5.9168997	LY 117018 is a member of the class of 1-benzothiophenes that is raloxifene in which the piperidin-1-yl group has been replaced by a pyrrolidin-1-yl group. It has a role as an estrogen receptor antagonist, an estrogen receptor modulator and a bone density conservation agent. It is a member of 1-benzothiophenes, a member of phenols, an aromatic ketone and a N-alkylpyrrolidine.
9547069	4.18995 9.362893 1.8592749 -5.723535 4.149392 -7.9723024 -2.9901965 7.9469557 -2.90025 4.284615 6.491336 -8.122385 0.029681712 -2.749487 -2.4365911 -3.5528052 -0.15995076 5.3569365 -13.077461 1.7287309 -7.3090253 -5.4583073 -2.369008 -12.736499 -4.994799 6.542829 -0.362064 9.236825 -6.906346 -6.755737 1.0069163 -4.33647 -1.7380755 7.098543 8.712042 5.58428 -4.4538555 15.419991 -2.8568137 5.1610947 -3.9020507 -6.0573697 -2.5602765 -4.6776175 -12.047578 -0.0034084618 -1.5510799 4.2267313 -0.3560315 7.0624228 8.671724 3.1449118 6.0021477 5.9236917 6.4301434 -7.894082 2.6431675 -1.6763053 -1.9428388 -6.036312 -2.005519 -11.213284 5.2431993 14.27416 4.5506124 0.6520954 1.1314117 -2.698158 5.277093 0.9119524 0.115830116 0.86627054 -8.030187 7.123334 -2.7725983 1.447035 -4.4844885 7.958245 2.1664228 3.8711095 -7.69655 -2.767003 0.07392973 6.4489603 1.5082726 -1.1767066 6.451053 5.996512 15.295197 -6.5739965 0.8866682 5.8004346 5.1737676 -1.0460399 -1.4969726 -0.38855004 4.7101755 -2.657017 7.751873 7.812294 7.8151546 6.4476166 -5.9686527 -1.8189118 -8.986166 2.8884757 2.7630444 0.22876537 3.552858 11.510256 -6.1269636 2.9977655 -9.661085 -0.78196883 4.246923 -0.590593 -2.822839 2.9114914 6.660201 8.585788 12.259941 4.074986 -12.224151 -0.58178663 4.325888 -15.887938 10.869208 12.309883 1.2128439 9.257647 12.674086 -5.904152 -5.866676 7.74987 10.844949 -2.0281606 4.999982 4.1944456 16.513472 2.0850093 -6.716107 0.19700533 -1.2553949 6.090376 14.580475 -17.040913 -4.9958563 15.734451 -11.523563 3.2921956 6.5614085 1.8370796 -8.7150345 2.4536808 -6.5248795 6.2355833 10.382022 14.392994 17.233816 -2.4758284 -12.180753 1.2344433 -9.914468 -7.564603 8.965104 -1.0297416 11.355025 8.962915 -7.2851787 7.3424416 6.8545732 10.818045 0.82112044 -1.0883887 -3.2755265 -2.353449 17.70927 6.8691835 -11.080027 -13.623597 0.67952996 1.0779537 -6.144782 0.39039892 9.208813 5.513161 0.18568435 0.42089334 5.563633 7.7582273 4.194763 14.72014 -1.8080852 -1.1025395 -1.519797 2.2100258 1.7473311 6.9048157 2.6572022 1.1070269 -10.01453 -2.837746 5.505835 6.340614 3.52281 -5.82604 -0.18069628 0.7729629 0.27772206 3.8224018 -3.619581 -1.736191 4.040092 -8.62635 -1.3502543 1.3341721 -7.251061 -0.63360226 11.620963 -2.9674857 -4.3257694 4.515317 -5.18716 6.423474 -19.857 -0.6557772 -6.768935 1.4460216 -5.855448 6.3742137 0.74927664 4.642075 -6.580226 -5.416903 0.77048033 1.168925 14.464397 -0.15375623 -5.558336 -0.25393605 0.6742824 -1.6101875 4.3603287 -3.6246793 7.2140045 1.7869588 1.5076493 -2.9383864 -2.0693715 7.3237724 6.74622 -0.16592638 -0.060142178 1.1663563 1.0732096 -2.2168632 5.2827353 -12.067105 -6.2209244 -3.1790242 2.6560965 -6.4488673 -0.054186992 -5.9360127 9.263016 -1.8248253 1.571611 -6.0652585 7.551462 -4.9328914 -4.795336 -1.2768861 3.3707738 -1.2901369 5.7905045 13.981334 -5.0702386 -9.793979 6.8213296 -1.8266577 -2.372333 -4.1434345 -4.8988647 -3.0814953 10.882705 0.36232215 2.9399703 -1.8350794 6.844767 3.333729 9.4977 0.4935832 8.621067 -2.3617234 5.237156 -9.190078 2.2132602 0.6765928 4.821465 7.4972034	1-hexadecanoyl-sn-glycero-3-phosphoethanolamine is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a human metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 16:0. It is a tautomer of a 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
10685	-1.9740492 3.1487608 0.32008138 -0.6766395 1.6136621 -3.5116105 -3.488726 1.5756205 -2.401935 1.4301379 1.3225892 -2.3883407 0.9691798 4.562552 2.7858152 -1.2459924 1.9579332 1.7334146 -4.733276 3.0884013 -2.8865983 -1.2640395 -0.33699667 -3.959961 -0.22131428 -0.36740017 -0.37885413 4.1280184 -1.9983747 -2.101087 -1.9779674 -1.0070014 1.4665726 0.46838862 1.2432168 2.269832 1.1545048 2.9165173 -1.4922347 0.74680597 -0.9217868 -0.061136626 1.5784836 -1.675601 -1.7551483 -0.902526 3.9445775 -0.15664075 0.08243986 2.2623847 2.2523649 0.6135227 2.1580667 1.1074766 -1.9302719 -2.5325503 -1.3103482 -3.4258375 -2.8428385 -0.8623334 -2.1381261 0.31044754 0.3338097 0.9043673 -0.5792863 1.5029012 -2.6198487 -0.3348466 -0.4235838 0.16497326 -0.5280528 2.3152883 -0.8747947 -0.07387467 -0.84329396 -0.5047738 -2.0947948 3.5120797 2.322171 4.3872495 1.7693608 -0.4869469 0.84691954 0.33771625 -2.1873753 0.48706508 2.7345772 -1.4527966 3.3085644 -0.6342613 -0.70750254 -1.1842619 0.0094331475 -0.08449949 0.4547075 0.35566092 -1.242486 0.54948 -4.4719696 -0.28225037 -1.9589307 -0.6497821 -3.6151118 -1.9931823 2.314291 0.20210944 2.6183507 -2.5544746 0.90860146 1.0536313 -0.1402225 -3.709696 -3.1041539 -1.4872423 4.290674 -3.6813865 3.6059952 0.9514928 0.62751806 4.885251 1.8738837 0.007851798 -4.3900995 0.27300042 4.386723 -4.157703 2.361121 2.7114599 0.9045062 2.2048912 5.107909 -0.96278834 -4.6622396 1.4574745 4.936362 2.1195672 -1.3353617 -4.245796 2.2253811 5.080569 -3.6375837 0.6049811 0.5561947 3.0187795 6.243065 -3.679353 -0.88730246 0.9617295 -4.969287 3.075939 5.36778 -1.5852122 -7.8391514 0.6665935 -1.325584 0.12194055 3.1900105 0.124363184 2.5121732 -4.8012843 -1.1387 0.8625417 -1.9600432 -3.6960576 3.2622232 -2.2866054 4.330442 1.8673761 -0.9771528 -0.67677975 -1.2736354 0.021053806 3.3242111 -1.2415006 1.7834646 -2.2598374 2.0817506 0.53395087 -3.0633185 -2.0813649 5.655348 -1.1439681 -2.2603436 -0.95809513 3.6843352 -0.99360347 -3.3954132 2.2221239 -1.1049728 -0.27417153 5.7718425 0.21755652 -0.9913051 -0.53968596 -3.302824 0.7853248 2.429484 -0.045629513 -0.97943234 -1.0797635 0.6552108 -6.6293697 2.5727642 1.2670424 -0.16273929 0.6272941 0.47048813 -0.892226 3.6653495 2.343071 -0.926392 5.0570474 0.81619525 -1.0608348 3.1969883 -0.0687644 -2.5770345 1.8804529 -0.45282066 -2.9955254 0.50268483 -3.4827244 -2.8709676 -1.1105328 -5.4467177 0.10859481 1.9069297 -1.3736445 1.9108735 -2.3654287 0.2853503 3.198676 1.5246339 -0.7398005 -1.6575422 -0.7245879 0.48116183 0.29670358 0.7682723 0.33248624 1.276433 -3.7060938 -2.1506104 -0.9556382 0.94541734 -1.4099877 1.5705627 0.5084131 -1.7944909 2.7960467 1.9058932 3.059733 1.3411319 -0.4753716 -2.805783 -0.6650953 2.6889894 -4.9700313 0.047651492 -3.488085 -0.7192065 -1.9103467 -3.9012866 1.4840915 -3.1484792 -0.44793513 0.69064015 0.3982133 0.91971767 1.4756582 0.9405408 -0.49094045 0.52656424 5.0504775 6.473486 -0.91278005 2.6868823 1.6666055 -0.23310064 -1.7417157 -2.8043523 -4.7956595 -3.8672318 2.702444 2.7311223 -3.4307072 2.543548 -0.29762927 3.8089416 -0.54588336 1.3706709 1.6405537 4.0621834 -1.7851424 1.5966434 -1.4007728 0.47989362 0.2512532 1.4806279 2.796498	Tryptophol is an indolyl alcohol that is ethanol substituted by a 1H-indol-3-yl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite, an auxin and a plant metabolite.
52946598	4.8922524 18.945312 3.2390666 -4.9918056 2.69283 -21.911093 0.2744949 9.2591505 4.0642595 6.697436 9.838999 -10.641599 -3.5331206 5.042794 0.28122067 -3.8858914 5.6245933 2.1402354 -26.739374 11.68807 -12.914354 -13.63396 -8.824937 -12.157258 -12.274586 5.837743 0.98834926 13.256828 -5.91183 -8.980838 0.2940145 -2.9406323 -0.026187807 11.643141 19.419464 5.299246 -2.2882497 18.453161 -1.050034 3.736344 -11.63174 -1.4674002 -5.9547963 -8.95042 -17.041235 0.763065 0.6095549 5.066159 -2.2260635 13.903444 16.938158 1.4640133 11.26202 7.3872766 17.17376 -7.061353 -0.4361935 1.8210194 -8.978483 -8.113697 2.7899063 -15.844787 7.036979 21.474337 -0.45212752 3.3233647 2.4970055 0.13838357 8.352997 -2.0328205 0.15670818 5.285381 -17.489544 10.536238 -0.6359831 -0.18524449 -15.910329 13.6621275 1.9720992 5.507438 -8.79496 -7.820939 -3.1638782 6.2167215 1.2486289 -1.0456073 13.308773 7.0800734 18.510992 -9.21205 0.5356829 2.5734818 6.201416 0.4805481 -3.5196211 -1.0263535 15.508118 -3.0833752 10.507397 2.6088526 14.229265 7.1687956 -14.87442 -3.8257933 -5.798514 1.4832779 2.6591737 -0.5044637 5.3695364 14.62864 -11.834445 2.22674 -7.4800167 -0.254751 10.039353 -2.9138212 -4.6996083 4.247303 12.568181 10.197919 16.978619 3.9670336 -21.177052 -1.7357359 7.395217 -23.263447 20.299572 17.93739 -4.443655 15.400536 12.606399 -0.020846222 -13.941004 16.136845 24.858248 0.30119973 11.975388 1.0870672 24.025982 11.593528 -7.41299 0.38802096 -1.32175 7.3739386 26.002512 -20.87517 -7.345852 23.093685 -17.398594 5.425489 13.754932 4.0048795 -18.905802 1.8731575 -5.4453115 9.1288595 21.741524 19.986095 27.651014 -7.3867936 -20.350807 3.7787387 -17.378439 -6.132975 9.165883 -5.4612494 27.848412 10.82398 -16.09343 4.6510897 13.733894 18.76 5.790858 -0.5219932 -4.2013555 -1.8269312 24.296757 11.565847 -7.0373783 -9.010006 -4.398995 1.4839305 -11.045442 1.4216838 10.715025 2.3796828 3.289521 -3.4755607 5.22121 3.6602542 7.2941604 19.217554 4.899275 -1.0987463 -1.0444086 5.6321864 6.655233 5.9259753 -2.2332323 0.9528327 -10.802354 -4.4385786 11.212387 12.922818 8.001268 -0.29933643 0.23560035 3.0220158 4.76152 13.6301365 -1.298953 -1.757035 -0.9085746 -6.939999 -2.7708359 4.612855 -8.196887 1.7570207 17.989496 -4.6922865 -9.042512 0.7172353 -6.099901 12.469764 -18.089046 -7.0988393 -10.32931 3.861354 -3.7821348 4.2046757 3.6802022 7.6448727 -6.3942366 -3.9710085 -1.4948788 0.8877542 20.88368 -3.641711 -11.557691 -3.6370044 -1.1497562 0.25828862 2.7731516 -3.9904366 11.985776 -0.3533385 -1.5040185 -6.319729 -1.1789838 2.7605662 7.918961 0.28019693 -3.7182634 2.836078 5.545914 4.3902817 3.3707137 -18.236742 -7.7049294 1.7571812 -2.1453226 -8.257906 1.1301507 -5.3396273 11.300114 -3.33376 4.840203 -4.6829147 9.47565 -7.201362 -3.4838 1.4720968 6.4448624 -5.62575 14.457572 20.117348 -7.079274 -16.772652 8.576669 1.3253262 2.4867148 -6.723158 -7.0302615 -1.8836356 12.924697 -5.1232815 3.0179937 -9.143834 8.944427 1.5775907 9.992584 -5.86294 16.150448 -4.484912 5.2647657 -15.471325 -1.9654583 0.480942 10.09759 9.3017235	1-O-(1-O,2-O-dioctanoyl-sn-glycero-3-phosphono)-1D-myo-inositol 4,5-bis(phosphate) is a glycerophosphoinositol phosphate having a 1-O,2-O-dioctanoyl-sn-glycero-3-phospho moiety attached at the 1-position of 1D-myo-inositol 4,5-bis(phosphate). It is a glycerophosphoinositol phosphate and an octanoate ester.
6100	-2.3050642 1.7811365 -3.0218296 -2.8450427 3.6318045 -6.6363254 -6.2132187 5.1126256 -5.426983 4.3291445 7.1277266 -8.223097 1.35123 10.797918 5.6483636 -4.87825 -0.36501265 -0.34957457 -13.313502 3.1322515 -6.718836 -2.9499617 -0.057380833 -5.688931 0.34650725 -0.30790278 -3.0150392 8.568252 -3.8984845 -5.91667 -2.3408847 -3.1335816 1.5621531 3.9865758 0.46307075 5.7499113 0.50480914 5.7012014 -0.06767274 -0.61638564 -2.5912082 -0.52258617 1.7814472 -3.4280114 -6.243604 -1.1607267 10.296836 -4.640607 -1.4143475 3.7824297 6.770468 -0.7934445 6.5753427 4.2165236 -1.2377628 -1.4073049 -4.4264407 -5.026623 -6.0671945 -2.3338432 0.3871093 -0.58894384 0.57910806 0.29674527 -1.9997687 3.843883 -0.9263858 -0.95659 -1.3281516 2.0776417 0.7585904 0.028384779 -1.6532466 1.4036912 -1.3339089 -1.4102193 -4.960506 5.283185 9.10066 7.371568 4.012536 -2.283207 -0.15690437 0.9194091 -2.9920306 -1.6963458 1.6607955 -0.84932137 8.259169 -0.5508274 -1.3761632 -4.967516 -0.19447173 -0.9370471 0.22846234 4.07916 3.8094532 -0.004323095 -4.6391373 2.2061338 -4.9654207 -2.069357 -5.648891 -0.28566495 0.09051148 1.8110377 0.3392141 -6.4935403 4.73561 3.3923419 -8.589636 -3.0036278 -5.2582965 -5.2194443 6.5332766 1.5561996 5.7104106 2.0410714 0.2301142 8.273176 4.5933037 -1.9501939 -5.6624246 -2.687389 6.952791 -9.632283 6.312801 5.0335264 1.9708142 5.2551184 6.8624253 -2.9021816 -7.189708 1.8957694 3.8987434 4.6053257 1.8994215 -5.7829967 3.922267 5.0574384 -5.29592 1.3544527 0.07726902 2.018457 12.26852 -5.360468 -1.8820142 4.4400153 -7.4063025 0.58287835 8.467079 -8.270503 -13.4979925 0.07404003 -2.2499723 0.09445214 2.0611093 0.10075837 2.5658953 -4.1467457 0.28008315 1.0866271 -6.457802 -2.3550873 6.4498434 -2.602649 6.8639574 5.897204 -3.1157413 -1.5769415 4.7203035 3.3020687 6.839536 0.118289165 4.0777907 -2.5984473 8.936526 1.8392873 -6.4346504 -2.012479 7.6009817 4.119948 -4.3703976 -4.695421 5.017709 1.5063336 -9.169924 4.3993816 -2.0072052 0.951974 9.703941 2.4481869 -0.42933562 -1.6692102 -5.316351 -4.358154 2.2844946 0.3788885 -1.1314563 -0.79880303 -0.061274774 -12.626622 4.7143154 2.8532586 2.6778185 2.1060677 -0.121735506 -2.845528 7.836154 5.4111648 -5.855288 8.0161 0.887862 2.4019375 4.139089 1.1854393 -1.7390025 3.4674468 -0.043852076 -4.396133 1.2061603 -7.237238 -7.8995423 -1.6665926 -6.8260527 -2.1876533 5.995223 -2.7673173 4.7428355 -3.5034828 5.3944964 10.456263 1.7877429 -1.9996536 -0.32038072 0.052159935 -0.60701406 -0.08450847 -0.68616295 -0.85381943 0.5243766 -5.0621376 -1.6052438 0.97263235 -1.929259 -1.287031 6.1459737 -0.45144346 -4.7593274 3.0258312 -0.48829424 8.958458 6.620657 -1.0183086 -5.2343154 -0.7849592 3.2388198 -4.011928 0.016746424 -8.221656 1.2474775 -2.8451085 -4.602535 1.8027602 -4.298933 -1.2353053 -1.7054759 1.3516765 1.2000992 6.073576 2.224881 -3.625029 3.11543 12.019123 11.510253 -5.363246 4.1984763 5.4855194 2.0264144 -4.1794395 -8.273012 -8.632608 -7.8170667 7.651221 6.144343 -4.1034756 7.700969 -2.6250646 5.991386 0.3327948 6.3191276 2.7488065 8.155258 -5.3504004 3.0115879 -5.727619 -0.3512156 5.371933 4.023163 4.376745	Bretylium tosylate is the tosylate salt of bretylium. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has a role as an adrenergic antagonist, an anti-arrhythmia drug and an antihypertensive agent. It is a quaternary ammonium salt and an organosulfonate salt. It contains a bretylium.
10051544	8.983708 7.8760514 0.98203665 -10.713465 -4.1353326 -4.775459 -9.378381 5.001636 -8.941725 9.458037 17.329346 -11.164622 7.843237 6.1588197 2.7184405 -8.186202 8.053006 3.6266708 -14.493608 1.0872687 -3.148522 -8.004911 -3.0608277 -13.316791 -8.112172 4.749688 5.5278764 20.261847 -6.7413974 -11.001544 0.16012825 -1.8188024 -2.4606571 6.779776 15.463937 6.5579014 -0.011772543 9.637804 -0.48417342 5.2702913 -0.71068037 -4.7452636 5.1235747 -7.226507 -7.0130134 2.323548 -1.2667123 -0.3420674 -1.1795939 3.3016777 11.7414 0.71714944 3.6038578 6.919723 2.96927 -2.3832202 -1.4654856 0.96698 0.44655886 -3.157588 2.9943025 -8.279669 -2.3528666 15.617649 1.715066 2.9105287 1.2695117 1.0015963 7.0000772 -6.8147683 4.248828 -1.370897 -12.442498 1.7918384 -3.0285368 -2.017145 -6.973287 12.019412 6.6227493 4.8977294 -8.544547 -2.1372902 -0.7384178 12.28338 2.5025377 -1.7453127 -2.1780078 -3.0942607 16.736082 -7.9490523 2.7038991 4.026392 7.3294783 2.378917 -0.29478198 2.3196507 2.6854863 -0.31687972 0.73228276 5.201386 7.3308625 -5.4719076 -8.050674 -1.1414542 -7.258819 8.159015 -1.1928295 -4.1281705 3.5084603 9.417079 -5.8289943 7.288197 -12.616295 -7.467749 2.5195072 -4.7960663 -4.0142713 5.955535 7.558573 15.340887 12.432519 1.7292151 2.3952496 -1.0237257 8.061409 -20.885628 11.866126 9.955545 0.3699426 10.94881 9.006452 -5.9600997 -12.3873825 6.129833 10.6833725 -0.90031743 3.2529914 2.4095325 19.628204 8.9649725 -6.645476 1.4196808 -0.67413443 7.1155562 10.183744 -24.42096 -9.670792 11.781423 -8.875695 -1.3953451 -4.202718 -0.93769294 -12.647868 6.026285 1.5939136 -2.3360653 2.9803 13.2593 17.877708 -6.4212556 -12.441812 6.6808147 -5.431005 -9.409346 5.005195 2.285657 6.381328 14.584955 -7.329572 3.966786 3.773773 14.651089 -2.7632694 5.189146 -6.237224 -0.9891267 12.025718 8.234411 -10.236145 -8.141366 2.559879 0.6418908 -11.06164 -0.42234454 6.251184 2.299924 -9.026831 3.0384758 0.12248531 6.0679345 5.4192266 14.949144 3.2594974 -4.320724 4.756934 3.4067888 8.736467 0.2823605 7.264064 5.321088 -0.6714793 1.0000772 3.746112 6.9077864 -0.7905613 -5.3445663 4.590697 -4.347022 4.0696836 0.24457188 -4.7524185 2.3665845 6.861043 -9.321285 5.5287175 -2.9318447 -2.2833526 -5.9463763 7.5200405 0.38832992 1.2965153 7.5556526 -10.630608 3.8701575 -16.20144 4.028386 -3.1221895 0.8724548 -3.2884684 7.8734636 0.21315138 4.787325 -2.0333083 -9.159727 1.8541151 -0.8444574 6.8138857 -4.2875056 -6.1627936 -7.8270845 -4.079947 -1.3605158 0.037470967 -3.7597926 -1.5804722 5.6526256 1.2684677 1.8560406 -6.2158227 7.3943267 4.823511 1.7956901 -0.20489615 0.3907417 0.9691467 -2.945682 8.716408 -5.9254675 -4.755712 -7.5506787 -1.5941287 -6.918394 -7.2035584 -4.1980104 -1.1446676 3.5850432 4.9231863 -2.6826894 8.548088 -2.8943439 -5.431236 -5.790562 2.7508624 7.965169 -2.4162974 8.282013 -3.6078131 2.3949604 6.350615 -4.92706 -14.306013 5.267338 -5.702947 -1.1897315 6.4725957 3.2483845 -1.1753976 -0.54469943 9.584776 10.149188 9.048815 4.5770025 7.4046745 3.1551137 -0.003322497 -10.133248 4.034773 1.4795169 3.6398606 7.0636888	All-trans-retinyl tetradecanoate is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of all-trans-retinol. It has a role as a human xenobiotic metabolite. It is an all-trans-retinyl ester and a tetradecanoate ester.
5497157	8.534743 24.914587 5.023231 -11.459654 2.3726096 -26.185593 -4.919612 11.873436 -5.3092456 13.389364 20.978394 -17.091473 0.8327456 4.910339 1.3602397 -7.086586 8.574186 10.176721 -36.914795 12.177326 -13.76358 -14.167828 -7.7088203 -23.460972 -16.752176 13.330888 2.337549 24.77155 -11.308808 -13.482806 1.0826442 -8.242391 -3.246409 15.397929 32.024426 12.706146 -4.5239987 30.197273 -2.5240328 9.701197 -9.515265 -13.440974 -8.126037 -10.170843 -25.967537 3.0881035 -0.83435017 7.375009 -5.1028113 18.495846 25.27935 7.5595098 19.131458 13.256865 20.286327 -15.152037 -1.9982069 2.486732 -7.457905 -12.288881 2.3470135 -26.419361 5.221595 34.74295 5.1324325 4.2106028 2.7582324 -0.47234315 12.922751 -11.728637 3.272918 1.5363224 -20.788021 14.388908 -1.7619541 3.6149263 -17.478218 22.297146 6.148667 7.406731 -14.163748 -6.7845316 -0.035060838 16.955116 3.274363 -1.2922705 13.147971 7.0971174 30.270676 -18.353022 3.4406624 7.315502 15.63599 -3.3603063 -5.179006 -3.4250531 14.632146 -2.4136405 13.929928 9.497708 19.137941 10.409726 -20.288465 -4.415091 -14.963093 8.380582 3.3501978 1.3440162 11.606908 22.885828 -16.686398 6.650202 -18.438845 -4.584013 9.369626 -1.4474206 -12.042294 11.237615 19.881178 20.854794 32.19335 5.9380817 -19.663786 -0.6274476 16.30334 -43.18295 28.451172 31.58676 -8.337829 25.664522 23.823023 -9.830038 -17.130201 18.377148 32.613773 -4.960178 16.87571 1.7623463 35.285168 13.934891 -12.022084 1.2746654 2.204208 11.748349 35.3099 -36.87308 -12.149237 34.372616 -26.400608 4.0448356 14.000686 1.955229 -27.494755 4.469256 -9.709347 12.279675 22.16776 29.449123 42.764088 -9.435195 -30.458948 9.425366 -19.77027 -11.96851 19.438484 -2.628086 29.293406 22.246006 -18.940435 11.61637 14.756805 25.878195 4.2535367 2.240786 -4.795519 0.009819582 36.678932 13.635139 -17.031023 -16.53829 -4.2810307 4.6267047 -14.81184 1.059424 18.537878 5.962427 0.12809359 -5.3058195 10.842485 12.145275 8.5106 31.058083 3.9189649 -2.7386978 1.1827251 11.236064 10.992929 11.422399 4.825431 4.1563296 -13.008964 -2.8324955 14.0011015 12.251201 12.1960945 -8.063896 0.8829777 -1.3384646 6.652716 10.407855 -6.345249 0.3849486 7.1250467 -18.065695 0.031437345 0.115128204 -8.704018 -4.1084013 25.388414 -10.001201 -13.491907 10.596482 -12.18185 15.830912 -36.533455 -1.8003614 -18.59394 1.1953682 -9.339109 11.786442 7.4666605 9.333343 -8.633774 -8.889015 0.42118427 0.88630164 32.297916 -5.720409 -18.97055 -7.774971 -4.1179028 -2.7708845 5.323596 -6.7485914 12.046857 6.2149773 -2.5450196 -7.088915 -5.4963 16.523098 16.199774 0.48838204 -4.7211385 5.3020005 9.581764 -1.1596565 12.549795 -23.445055 -17.588459 -4.085082 1.5237135 -13.316439 -1.9403976 -9.816244 14.865288 -2.3009498 10.470938 -10.711373 18.352625 -9.80033 -10.157761 -1.5298116 5.487156 -3.3341806 11.4041 34.75099 -9.222812 -16.635496 17.991163 -4.7316284 -4.6479855 -2.1621099 -11.761471 -1.6416264 20.80824 3.4983895 4.626153 -13.0201235 15.962083 10.376047 14.699796 -3.6531398 20.591341 -4.129863 10.444103 -16.847565 3.1244586 1.0620763 11.325916 11.603543	1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-).
5354342	3.5441759 4.638819 2.077139 -6.712624 1.2883577 -3.1421297 -3.960966 5.010487 -6.228787 4.678589 6.4866138 -7.219789 2.7462988 -2.6159656 -1.5105891 -4.529211 0.8023915 6.173475 -9.03837 -1.1145046 -3.7169008 -2.5633256 1.3371978 -11.960037 -2.809057 6.1211505 0.42887923 9.447698 -6.1830626 -5.8530664 0.92441416 -5.133375 -1.6938177 5.590297 8.082978 5.476688 -4.017265 13.174857 -1.8959438 6.758764 -1.315105 -8.343226 -0.52052283 -2.9814491 -9.412603 0.47972614 -2.0641022 3.193726 -0.60149777 5.970759 7.1360474 3.630573 6.0459623 5.551786 3.3586502 -7.170543 1.1815506 -1.9764938 0.5682525 -3.2672567 -1.7751073 -10.329373 0.181496 12.780835 6.182254 1.2238334 -0.49494368 -2.3680022 4.555715 -2.596996 0.36080945 -2.3854356 -5.231847 5.1814723 -2.0020869 1.289644 -1.7789485 7.0432506 2.0246568 0.97338724 -6.2548175 -0.75751084 0.8382333 7.612605 1.728075 -0.14489135 2.2799273 2.5651104 12.5749235 -7.0423493 2.910376 6.457842 6.416424 -1.3970287 0.26537722 -1.4483095 2.0149717 -0.42691344 6.332582 6.504722 4.7212324 3.9041336 -4.7582736 -0.49500668 -9.370858 5.923952 2.0536673 0.10625842 3.435887 9.403828 -4.784037 4.962141 -9.279014 -2.2321663 0.14927296 0.41687408 -2.351952 4.7558274 6.079427 9.243584 11.898757 2.8277733 -3.7550778 -0.63075036 4.4833937 -16.149694 7.5254655 10.694626 0.8154352 8.036873 11.852783 -7.673286 -4.2466054 4.7353654 7.2486534 -1.9086863 4.1806827 3.2678237 12.930774 1.6329682 -6.608362 1.6698518 -0.4120594 4.232697 9.966664 -15.531862 -4.896005 10.233962 -8.614214 1.484422 1.6407382 -0.01602082 -7.382513 2.9049666 -4.9472632 3.3704605 5.051671 10.127381 15.153005 -1.7399397 -11.442349 2.862438 -5.502565 -7.1240683 8.228169 0.89277583 5.1178646 10.15442 -5.6504617 7.576812 5.0596375 9.392593 -1.5744551 2.2460263 -2.4420593 -0.18232866 13.198114 5.136722 -11.519446 -11.629853 1.1423817 1.9348778 -4.5819554 1.1507385 7.342076 4.3776298 -2.5530598 0.73025197 4.47255 8.3052025 1.252554 13.06331 -2.1010191 -0.39576513 0.5315965 1.2727787 2.4910352 6.773197 5.3042545 2.6795049 -6.045385 -0.57241 3.0121183 3.3821964 1.3618453 -6.8646865 0.56883556 -0.08328889 0.20901047 1.1839443 -5.559657 -0.50919735 6.0700436 -10.2331915 1.457638 -1.4877942 -5.4704466 -3.3295584 8.291219 -3.0815442 -3.576538 7.3648567 -6.2643285 5.0863814 -18.141788 3.1380296 -5.376756 -0.13696897 -5.9359846 5.929249 1.5839744 1.8413957 -4.2964687 -5.5975537 1.104293 1.5645878 11.700132 -0.7700235 -5.11807 -0.6970285 -1.238171 -2.1119173 3.7995226 -2.1671782 2.1594665 3.4473877 2.6719518 -1.6213105 -4.206821 8.54528 6.292653 -1.169664 -1.073441 1.3111354 2.2929513 -3.6636212 6.93388 -6.6370897 -6.86094 -5.0832744 2.6071281 -5.533188 -2.3185618 -5.1062946 6.1421814 0.6221293 0.8050635 -6.1001263 7.2434187 -2.8176973 -5.0363445 -4.572319 2.0875533 2.619035 0.08100204 11.200894 -3.8669038 -3.4544687 7.7656937 -4.194957 -5.9597187 0.44496912 -3.596661 -1.9586855 8.43825 5.371667 2.4293845 -3.2518172 6.644094 6.7099204 7.8098507 3.2150595 6.2156343 -0.4049187 4.8133545 -6.088338 5.251105 0.09192626 2.879708 4.916799	N-butyl oleate is a fatty acid ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of oleic acid. It has a role as a human metabolite. It derives from a butan-1-ol and an oleic acid.
94094	0.7302136 1.6987045 0.8917827 -5.2698717 0.6368365 -2.844864 -0.9932825 3.25674 -3.3691595 2.2087276 2.6291552 -7.2607474 -0.5357296 -0.8232176 -1.379214 -2.5138216 -1.9973459 1.84458 -5.3583694 -0.30008805 -4.618224 -2.3635836 -1.040796 -8.666035 -1.7656559 4.5511694 0.35578907 6.3743796 -3.6560142 -3.165143 1.4741828 -3.1648378 -1.531738 3.8785045 5.5171714 3.75599 -4.237385 8.449244 -3.0283773 4.1898146 -1.2280908 -6.3072915 -0.47450775 -1.4393923 -7.006758 -0.51249504 -1.1613618 2.420406 0.7072487 5.392215 3.7765756 1.894018 3.4095438 3.145052 2.250555 -4.852273 1.7589242 -0.95956284 0.32775274 -2.891916 -2.325309 -7.474021 1.8350002 8.502161 3.5296986 0.24056838 0.12900412 -0.020786017 0.85988635 -2.039867 -0.79327327 -0.271356 -3.578739 3.3048487 -1.7595615 -0.4866651 -0.6144564 4.8128133 0.9861087 1.2913456 -4.242102 -0.086805 -0.42180035 4.2574477 1.7405155 -0.59691685 2.6923738 1.4647051 8.892639 -3.8503475 0.5390197 3.6911075 3.3323398 -1.5838119 0.37376806 0.07144916 -0.13832928 1.1231457 2.36521 5.6171975 3.1932411 3.1094365 -3.228807 0.0362676 -4.8956957 3.4124405 0.5445976 2.3664567 2.1865063 5.6469555 -3.5085926 2.8151731 -5.4158354 -1.4333274 0.8878269 -1.5741333 -0.44713685 2.8115566 3.0698967 7.2530184 7.0296173 3.9054832 -4.941957 0.89444137 1.0915701 -9.021047 4.8601995 6.959065 0.30548912 2.8324234 8.508673 -5.30206 -3.3081477 2.518264 3.5305302 -1.7880474 2.8635852 2.5040927 9.489219 -0.6596056 -6.036342 0.9828527 -0.06818743 3.3623774 6.725643 -9.940011 -4.1112194 6.765796 -5.553574 1.0023645 1.9524102 -1.2359188 -4.8194766 3.0838306 -3.1871333 1.5106567 3.1495998 6.5120034 9.036586 -0.2419823 -5.3976617 1.1502062 -3.8169937 -5.5336537 4.0988317 1.2613684 3.9881284 5.8585987 -2.4891534 4.062063 1.8950624 6.15741 -1.163984 0.6541997 -2.3660104 -1.9828391 7.8172607 4.2650266 -9.396448 -9.868057 0.8627641 0.72290254 -2.6514308 1.1475747 4.52074 3.0624099 -0.83819556 1.385941 3.19282 6.6835465 1.9024868 8.303321 -2.5616293 -0.4419545 -0.19650735 0.7966456 0.39659038 4.7810006 3.6347854 1.5050519 -3.8535998 -0.39850742 2.5620046 3.682291 1.0160164 -5.321071 0.8713657 -0.16624294 0.15869126 0.31958467 -2.0356982 -1.4443753 1.7622751 -6.034427 -0.8819762 -0.7833834 -4.620973 0.07760717 5.104856 -2.693112 -2.628072 2.5316598 -3.1848261 2.7908702 -11.690936 0.9692712 -3.1123276 0.91282845 -4.4940734 5.192778 0.10685038 1.5350317 -4.183781 -2.5688968 1.0434175 -0.42269054 6.5922523 0.5480502 -2.299696 0.97883475 -1.9709922 -1.5778736 2.6292646 -1.6208235 2.9633274 3.0809186 1.3244009 -1.7794123 -3.0565171 3.8488004 4.021847 -0.84184885 -0.60621387 2.0314908 0.88254493 -2.5277379 3.245305 -4.610013 -4.7484035 -1.5806345 0.48806733 -3.3987703 -0.8576079 -1.6271226 3.9701414 0.6997717 1.4258802 -3.9882042 4.680138 -1.6719109 -3.1106203 -3.6312842 -0.07441333 1.4621853 1.8859999 6.710889 -1.2841433 -2.0105298 4.295075 -3.365973 -4.5929155 -0.6552008 -2.3553777 -1.4579526 6.365255 1.6680162 -0.09299699 0.25953144 4.512623 4.2078786 5.095017 2.1913302 3.9925141 -1.3306061 1.1206383 -6.2368436 2.9114676 -0.3363516 2.3483417 3.6912093	13-methyltetradecan-1-ol is a long-chain fatty alcohol that is tetradecan-1-ol bearing a methyl substituent at position 13. It is a long-chain primary fatty alcohol and a fatty alcohol 15:0.
5460846	-2.306775 3.22513 -0.22060797 -1.4398335 0.90580434 -6.0651217 -3.0006025 1.9205887 -2.9494407 0.95408666 3.6640055 -3.833345 1.3404455 3.1277893 2.0279167 -0.98903674 0.13678202 1.958772 -6.0023046 3.635873 -4.7582006 -2.3213089 -1.3167545 -4.5792947 0.15633792 0.08763364 -0.09972359 3.4489002 -1.8215085 -2.7753363 -1.9616239 -2.66756 2.1103969 1.4141982 0.88700414 2.9258914 1.4586189 2.5590074 0.1365996 2.6674178 -1.6285666 -1.0186493 0.49633014 -1.7842757 -2.6460044 -0.75173986 3.9320467 0.14435756 -1.444689 3.1069498 4.4449205 0.8367705 2.2789536 2.142346 -0.41466615 -2.4143584 -0.9247656 -3.0885093 -3.2871256 -0.38313785 -1.8767 -0.18506104 0.88185036 1.6495425 -2.9323025 2.9830723 -1.4761027 -0.40279037 0.12344831 1.0176648 -0.33727616 3.5360763 -1.326493 -0.69351244 -1.5711299 0.09060462 -3.1526895 2.1745515 1.9784992 6.56945 0.6209347 -1.1788048 1.0072693 1.784812 -1.3787769 -1.4731641 2.9740195 -0.10059795 2.2864804 0.96214277 -0.43499675 -1.3248044 -0.9534961 0.8744564 -0.9993266 1.3004396 -1.2385923 0.25641063 -6.1887507 -1.2223996 -1.5871859 -0.5254506 -4.274927 -3.1902094 2.6445062 -1.0231453 1.7052269 -3.179293 -0.020477943 1.1103891 0.1479423 -5.3569713 -3.302692 -0.41291097 4.2130423 -3.27629 4.1592283 1.5423669 2.2033472 4.407572 1.5439589 -0.4048604 -4.935142 -0.23749089 4.428318 -4.2381573 3.4928076 4.764746 0.98482424 0.93923223 6.2827873 0.08810016 -5.761389 1.7838895 4.8538957 1.7979548 -1.4905845 -4.9905543 3.3959973 3.6591601 -2.6282966 -0.020321816 1.5129833 5.071676 8.0117855 -4.7372975 0.1412294 1.1233029 -4.6498566 2.7436652 4.581868 -0.8805131 -9.666547 0.33354717 0.05682482 -0.14704263 4.4429646 0.2988506 1.7864854 -4.3255577 -1.7428086 1.5203798 -1.5087371 -4.6650476 2.7326899 -4.9153132 6.1374536 1.927705 -2.2811365 -0.495067 -2.2056413 0.66494757 3.5276217 -2.2156074 2.354374 -2.674856 4.4554315 0.7824658 -3.7024126 -4.2386537 7.5816345 -0.97004145 -3.2158165 -0.45224208 4.606299 -0.5037756 -5.455617 2.1307197 -0.08210517 0.89438695 7.0683236 1.8197128 -0.26112717 -2.8832197 -5.144423 0.7882272 2.0148997 0.16717744 -0.42778498 -1.423702 -0.7986962 -6.014748 1.843963 0.71774095 -0.42788446 0.8712385 1.9731944 -0.8360207 4.62501 3.3632567 -0.65606666 4.970558 0.3794849 -0.07578025 4.459349 0.51493096 -3.837915 1.4542701 0.46499085 -2.4263995 0.71138734 -1.9628891 -3.055723 -1.2038987 -6.780045 0.27225006 1.143981 -1.6832054 0.13958025 0.25838777 -0.10925581 5.184399 0.2836931 -1.2855976 -0.09256595 -0.91306394 0.23265983 0.17117476 0.7505709 0.69053245 1.8758779 -2.763236 -2.5427558 -0.845866 0.22698812 -3.5283837 0.024026334 0.8787458 -3.9330597 3.5261173 2.4891062 4.019428 0.8564607 0.79024816 -4.1174016 0.21828312 3.3364587 -6.315699 2.1890635 -2.6854734 -0.44064993 -2.2920873 -2.9585886 1.0156949 -3.461868 -0.04319089 1.756839 0.50626457 2.537513 0.9871217 0.5977302 -0.27452737 0.7316415 6.498135 7.6405325 -2.7560341 2.671928 2.508469 -2.0099971 -2.7282104 -3.5632553 -4.6354637 -4.5122447 3.6947842 3.5677083 -3.1203892 2.139736 0.5970342 4.1956697 -1.1365813 4.236419 1.2070875 4.205137 -3.346451 0.5626155 -1.7522676 0.21432227 0.11717551 2.5487368 2.6720953	D-tryptophanium is the D-enantiomer of tryptophanium. It has a role as a bacterial metabolite. It is a conjugate acid of a D-tryptophan. It is an enantiomer of a L-tryptophanium.
44123344	1.8328383 4.0220265 0.36065382 -2.5115771 -2.0350976 -2.9233143 -3.3727322 0.42743838 -3.172807 4.589201 4.429987 -4.0027013 -0.3870378 3.094944 -0.8225561 -1.4819912 3.7881913 1.3327678 -5.282999 2.7676194 -3.4796867 -3.9203265 -3.6008337 -4.710315 -2.7502222 4.044385 1.2806944 8.470662 -0.29883897 -3.8015418 -0.70073175 -3.803855 -0.8137488 3.451652 7.1618156 2.040884 -1.1945179 4.9708376 -1.8366435 3.2594745 -2.6418557 -3.694293 2.046741 -0.375916 -3.4272258 0.5741488 1.1022059 -0.36515734 -1.3919924 3.275468 3.9206548 0.41186804 3.8997717 2.1844332 1.726689 0.07158467 0.5026862 0.019480973 -1.4176354 -1.4706681 0.06912957 -3.4742677 -1.4557778 5.0089803 0.55055535 -1.1072078 2.46087 1.7596446 2.6842017 -4.9894776 0.6940565 1.0154823 -2.0932765 -1.3035386 0.6711849 -1.6205405 -2.5106647 6.07325 1.8985877 1.5363307 -2.1019676 -3.3800514 0.34287107 3.385344 1.7605797 -0.9666161 -0.10983955 0.2811096 5.5360236 -5.388592 0.80582124 1.7973136 2.1681068 -1.061245 -3.3669407 1.2620642 -1.4644508 0.657323 -0.32060698 -1.1890464 1.393564 -2.1006594 -5.2553973 -1.6012926 0.3315949 1.719593 -1.379544 -1.8320403 0.43799525 4.901823 -3.7685428 -1.3062823 -4.094902 -1.5236461 2.685453 -0.90888286 -1.0472244 1.1494123 3.335147 4.6627955 5.8651223 0.6318785 -2.1733973 -1.4222084 3.6782856 -8.76653 6.2619424 5.542497 -2.9451556 5.047152 5.105411 -2.4594188 -4.1707296 1.9140311 5.6982436 1.1802078 4.538016 1.1764543 7.6533904 4.2593184 -1.8368347 -0.7398996 0.6343982 4.643873 4.105853 -4.348739 -1.7262257 5.7029767 -3.3243473 0.13482507 0.5442331 -0.06304379 -6.625168 -1.1715686 -0.9369752 0.17141908 4.5380597 2.4595354 7.014766 -3.1198812 -8.0620165 2.8895817 -3.0075107 -4.1974144 1.3944602 -3.1699083 4.2592735 3.9136424 -3.6549358 1.9288467 -0.51352906 2.9354827 1.4251732 0.71850586 -0.65763265 -0.74123687 2.856663 3.8840039 -1.8247129 -0.7183945 1.000816 1.3492084 -4.3182373 0.58777374 3.6302617 -1.1865002 -0.63330543 0.6965233 1.9531423 2.7809446 2.9225693 5.380175 1.9475284 0.04539168 -1.6566396 3.7947564 3.8588018 2.1680202 1.432237 0.71020913 -1.3065426 -1.0439984 3.1238718 4.289797 2.465562 -0.42148566 1.1774395 -1.0024527 -0.023532763 1.2490761 0.24222006 0.23143983 1.8046894 -4.704586 2.649825 -1.5998034 -1.2600424 -4.3007693 0.4392894 -1.4378957 0.78206885 1.1474872 -3.637233 3.6282277 -5.592435 -1.1778592 -2.1066341 -0.3472053 -3.5316396 -0.83992577 1.8274013 -1.0764316 -0.5209772 -1.187515 0.61398804 0.20816413 5.552788 -1.4532808 -2.615209 -2.275516 -1.2637719 -2.4126022 -2.6868591 -0.4242217 1.1709648 -0.35653085 -0.20995095 1.9448044 -1.8644807 1.7847097 6.7843313 1.4101354 -1.9827901 2.119916 1.405725 -0.5995168 6.2635427 -3.629053 -3.1685512 -2.3577435 0.08085001 -3.9342358 -1.7766372 -0.32874116 -1.3805649 0.2829714 2.4757845 -1.8409355 4.7890086 -1.4143436 -3.0365834 0.012056768 1.0723472 2.3309445 3.2254903 3.865547 0.4503757 -2.01009 -0.35151246 -3.8446958 -5.525337 0.19243161 -1.4919795 -0.62085193 4.014981 -1.5441818 -1.5314175 -2.0953634 5.226797 2.5540822 2.0073612 -1.0935861 5.725084 -0.88873196 0.9598272 -4.3841147 2.249661 -0.96989155 1.8717144 3.6179042	Tuberonate is a 5-oxo monocarboxylic acid anion that is the conjugate base of tuberonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a tuberonic acid.
24755497	1.7019182 2.9819121 2.1363137 -4.029637 -4.203321 -7.473808 -1.0075126 2.3236241 -1.5264044 1.9564162 3.8691134 -4.5697985 -0.33335173 -1.9033415 -2.7498608 -3.1607203 -2.240153 -0.33695272 -3.7112842 1.8383455 -6.879005 -5.5598464 -3.528085 -5.254534 -2.0799239 3.2736483 2.754705 2.6352427 -1.4724966 -5.0791845 -3.0610335 -6.1971245 0.15878393 3.4305847 2.9094424 2.186116 -0.77242327 3.8378873 -0.6023191 8.762669 -3.8330193 -2.2164898 0.5965808 -0.044086784 -3.1904294 2.6477742 0.19732265 0.41558427 -3.8169005 1.6618674 6.179178 1.0184853 2.033177 4.0099416 4.075099 0.4674636 2.7546396 -0.4922785 -1.941766 0.1518464 0.3826843 -2.5557306 0.757435 1.821847 -1.4010987 1.6185241 3.5024228 0.21454445 1.5716717 -1.3338745 3.01631 4.021236 -4.2736263 -1.982012 -4.8207755 -1.96589 -3.1212413 -1.2417628 -0.60037804 2.837409 -3.1720486 -5.3397264 -2.0928822 1.0305107 1.5190145 -2.8964727 -0.9942739 5.934818 0.6837686 2.007267 -1.0421208 0.5803284 -1.4627496 1.971882 -2.696646 3.1756902 1.2042017 -1.0445375 -2.8996716 -0.068636425 3.104842 -0.6600255 -3.5610359 -3.5787575 -3.3135812 -1.6729236 -2.2602274 -0.7676098 -0.06171896 2.3006897 -1.6772678 -2.5119398 -2.8418546 0.7325598 3.32449 -0.4268366 1.9746367 0.08484973 3.057198 2.2874677 4.6916137 -1.6612473 -3.5530443 -2.1038759 -0.17454298 -2.6898189 4.524565 6.595051 -0.34086573 -0.49947667 4.4375687 -0.25011945 -4.05256 1.4512714 3.5977046 0.96720225 1.140466 -1.1750991 8.144659 -1.4722058 -0.8964177 -0.70412296 0.6021973 5.4952674 5.8627076 -5.427405 0.3038978 2.4886973 1.3671904 0.7045134 -0.37125063 0.8290903 -5.4055367 -1.862948 1.8167882 0.46112466 5.5703974 1.6655717 2.7728617 0.57307035 -6.3032737 2.3823123 -0.4515496 -4.820853 1.0127338 -6.123907 4.6897244 2.0021582 -3.8962474 2.495088 -0.6960053 3.2281847 0.7598185 0.7693328 0.24685252 -1.3129646 5.419301 4.7638555 -1.2907434 -7.1359863 4.7134976 -0.36510503 -4.3630877 1.9553113 1.3799692 -0.94742846 -3.2815573 1.7874234 2.378203 3.9526553 5.302971 6.700549 0.84417075 -0.7465251 -4.241501 1.2898146 2.6861432 2.2157984 -0.59268546 -2.7761047 -4.712739 0.21849725 2.3707955 4.379721 -0.04972127 -1.797615 2.5557284 1.6714385 3.4158144 2.8077595 -0.26364222 -1.2600545 -0.6284308 0.2287091 3.2412827 -0.1595231 -5.2196846 -2.646159 2.3442101 0.7584666 0.18609759 1.2063552 -3.3844526 2.4263237 -7.0064554 -1.2056404 -0.04801211 1.2879435 -4.1575885 1.8978868 0.23169456 3.2152874 -3.5731432 -1.3803151 3.0381107 -1.3075119 4.0909634 -2.02276 -0.6244047 0.32114816 2.5407436 -0.1907162 -1.4908403 -1.1912832 3.6489959 -2.5600276 -0.1644122 2.3669627 -2.6910753 0.3243808 5.1852345 2.4533198 -1.6792111 3.4138365 -1.7000707 -0.12265201 3.8240077 -2.8264384 0.8517928 -0.9063574 2.966495 -3.4921749 1.4205841 -0.70787495 -0.42674586 2.5151556 0.89686584 -0.23426583 4.744977 -3.2932713 -0.49015674 0.98167366 4.245199 5.519909 5.2100453 1.697466 2.7766495 -2.070925 -3.3480058 -1.6111095 -2.4213276 -0.65295297 -2.1924274 -1.4382521 5.082302 -0.47310424 0.36439914 -0.71584547 2.2090278 0.07063328 9.073069 1.2764006 3.712883 -4.515256 -1.5315648 -4.624424 -2.227717 0.24220572 6.237765 1.5759029	Homoisocitrate(2-) is a tricarboxylic acid dianion. It is a conjugate base of a homoisocitrate(1-). It is a conjugate acid of a homoisocitrate(3-).
25271810	4.8269534 5.3929877 0.94387144 -3.2291524 -1.3980317 -2.9543445 -7.280321 -0.5870625 -3.6705883 2.7683215 6.3310127 -2.438197 1.6479993 4.256712 1.3736097 0.029102966 5.7277613 1.3583579 -2.6952949 3.666845 -1.9743583 0.43196136 -3.3664815 -3.6102219 -1.5527716 -2.2031765 -1.6545953 6.5571055 -2.6753762 -3.8447592 0.18647197 -0.81011236 -1.0786723 1.9976588 2.6158838 -0.38094258 1.6333736 4.4772654 -0.055841595 -0.9167322 -3.57953 1.604401 5.9474053 -3.1621923 -0.03835356 -2.5220387 2.5602298 -2.118538 -2.0936134 1.2488366 6.0380883 -2.106891 0.8955735 1.1342787 -1.7311637 1.6111048 -1.4896815 0.21551824 -3.3840244 1.4115517 1.6452031 -2.4889286 -2.3742654 8.003608 0.46589044 1.6395819 -2.2586632 -2.30747 0.8313257 2.2349794 -2.718083 0.16262564 -2.4694395 0.013935987 1.3460168 -1.2758024 -1.6750598 8.170666 3.371594 5.1105857 0.3033833 -1.17568 0.18293338 4.289518 -1.4681762 -4.373814 1.5900745 -3.064387 9.732389 -1.3876925 2.4108756 -3.1800582 -2.4765513 2.417709 -0.7799231 3.629085 -1.8616648 0.20478703 -3.5758717 0.24626374 -1.0927101 -4.3273883 -3.984394 -1.2414936 0.2683202 3.3670063 -0.60142356 -6.4854894 -1.0346141 4.416089 -1.5668519 -1.5524977 -2.0831556 -0.30702797 6.0732193 -2.767858 0.0057514445 0.54394215 2.4345443 3.690196 0.6660149 0.98058534 -3.4008 -0.91734415 7.6339736 -7.8272214 4.711378 3.0001464 3.6666813 3.6518514 2.3227537 0.3866318 -7.1700544 2.6434352 4.7337923 3.7734601 0.07419099 -0.7816827 2.2004786 3.3865776 -3.4161983 1.9222047 0.7840451 1.4782283 4.4978223 -5.003777 -2.3667214 2.2510684 -2.025404 2.62038 0.8467607 -1.8873185 -6.3282943 1.5021455 0.73282593 -0.062033422 0.8015692 1.6573863 4.369962 -3.5876873 -2.0360615 -0.16391402 -4.680172 -2.534151 -0.71508557 -0.53131336 8.000188 3.388237 -3.4681518 -0.76989955 0.7912663 2.2671669 1.9122391 0.88643706 0.23690137 -1.8044062 2.6795871 2.585622 -6.206088 -0.59233606 1.6008463 2.4854445 -5.869577 -0.8139501 3.8002968 0.87742406 -5.1721478 3.1392956 -1.6532522 1.0943112 5.6648073 1.5504841 1.0683328 -3.3642478 -1.7996521 -2.1853614 5.398368 -0.36834306 0.712345 1.732751 1.0944031 -3.3786669 1.6910336 3.5282521 2.1334713 1.9908302 2.3369715 0.2720405 2.028796 5.4016657 -2.2925146 1.4273168 0.45665365 -2.1032376 4.149871 0.8566869 -1.8067112 -2.5676672 1.0284369 1.0072514 4.569051 -4.6855555 -3.8241847 -2.7216442 -5.2065353 -2.4345315 1.9436669 -0.7631604 2.4990923 0.94378316 2.3891978 3.81063 3.8696866 -2.3478 0.8334563 2.5447905 -1.359668 1.2153833 -1.8571022 -3.0646195 0.49572337 -3.028626 -2.7394803 1.125258 -5.190448 -3.5987616 1.8124228 2.335477 -4.8581553 0.5931861 1.4715904 3.9639692 3.7116418 -2.696088 -0.88379145 1.269168 2.0921578 -3.922944 2.0193293 -4.2788997 -3.1734588 0.7278644 -5.536385 -0.718625 -3.9445243 -2.9894319 -2.5323756 -0.78611475 3.4686751 2.4779425 1.7472336 -3.3218114 0.1947003 8.510449 7.581751 -3.625648 -1.0943209 2.8235388 -2.6443095 -2.8204718 -7.8680525 -5.867361 -6.2918854 4.121383 2.0842733 -2.1917927 2.2892303 -2.204531 3.8364217 0.8095852 3.568356 1.9154997 8.076228 -0.25850865 1.3195839 -5.256288 0.40118477 -2.1527836 0.2823698 4.1098905	Pethidine(1+) is an ammonium ion derivative that is the conjugate acid of pethidine, obtained from the protonation of the piperidine moiety. It is the major microspecies at pH 7.3. It is a conjugate acid of a pethidine.
6441562	4.70783 9.666582 4.7078166 -13.280455 1.348172 -9.286291 -7.117457 8.621637 -10.853249 7.5481386 13.185687 -13.147337 3.915846 -5.270505 -2.6046348 -7.119621 0.8371812 11.409396 -17.520205 -0.5962554 -7.2885222 -4.2408266 1.8921709 -21.570873 -4.9884167 11.719887 1.0447395 16.4966 -10.529929 -10.196057 2.0994065 -10.057485 -4.002196 9.32936 15.200009 10.675234 -7.89236 23.749022 -2.4728284 12.333237 -3.026809 -16.099556 -2.044788 -5.730281 -17.67894 0.45110983 -4.2332425 7.0709453 -2.7309701 12.043161 13.771137 7.890935 11.1037 9.86041 7.8737974 -12.979318 2.0508978 -1.8597988 0.20069253 -5.913969 -3.1491456 -19.12042 0.998117 22.906895 9.506375 1.9551036 0.4184894 -2.4046702 8.545482 -5.8080573 0.5790067 -2.5718195 -8.746551 9.692526 -4.308047 1.6884263 -3.6762042 12.689376 4.016311 3.5491087 -11.764373 -2.0572472 1.1905909 14.029348 4.64785 -0.17019236 5.257484 5.846766 22.390228 -12.819662 5.3318954 10.163063 11.346031 -2.4514039 0.2600538 -2.2819602 3.4188392 -0.12944472 9.536392 11.647687 9.671308 6.8971343 -9.456428 -1.794053 -16.984863 9.329248 2.7099888 1.6948286 6.609887 16.157505 -7.876772 8.153628 -16.08699 -4.435792 1.2664925 0.7014087 -6.3653975 8.660692 11.493534 16.211494 21.936361 5.302644 -7.8923635 -1.3479443 9.4094095 -28.97146 14.284497 21.412516 0.9704826 14.088778 20.33922 -12.715701 -7.6861916 8.361159 14.392844 -4.697416 7.2954845 5.318573 24.149942 2.3178213 -12.1089945 1.704555 1.1274334 8.167004 19.84918 -28.403736 -8.679857 19.79562 -15.429237 2.1694963 4.414314 -0.049853876 -13.886642 4.835818 -8.622086 6.362215 9.5160055 19.004152 28.194702 -3.1368964 -20.044373 4.9781637 -9.077969 -13.1278715 14.3428955 1.873234 10.785409 17.601498 -9.43705 14.011894 7.769641 15.451226 -2.9117155 3.3679383 -4.388526 -0.21883209 24.8464 9.17569 -21.319487 -20.838234 2.0529566 2.7468312 -8.913467 2.872788 12.943872 7.6264124 -4.222742 1.3016968 9.4878435 15.322863 3.7773542 23.779339 -3.2364204 -1.1893929 0.3455274 3.1903498 5.211238 12.442657 9.579794 4.124217 -10.73615 -0.7004793 6.2822328 5.978811 4.4053235 -12.814818 1.6640255 -0.88050103 0.9171752 1.5962439 -8.880266 -0.38096842 10.553267 -17.37449 1.3878148 -2.5155833 -9.689084 -5.8517027 16.905293 -6.5612774 -6.631203 13.405223 -10.893185 9.810696 -33.133137 5.911456 -10.567554 0.90281016 -11.697861 12.178386 3.9136772 4.178426 -8.793933 -10.477174 2.915792 1.9996425 21.981043 -0.66413045 -10.599587 -1.1235253 -2.4782012 -4.630084 6.038669 -4.729949 4.772059 6.571329 2.9771242 -3.2509136 -7.3523664 16.48044 12.376879 -1.3485206 -3.0478015 1.8627843 4.921969 -6.995447 12.911055 -12.798664 -12.762618 -7.8097477 4.35184 -10.87967 -1.3566432 -8.0582 10.323454 0.17422293 2.4942856 -10.538704 14.360984 -6.37562 -9.670197 -6.584976 2.39279 5.0272174 1.4630986 22.927317 -7.032926 -7.152199 14.004339 -7.753608 -10.476498 1.1898389 -6.2823524 -3.0848298 15.735337 9.818686 3.5864778 -5.643507 12.1825075 11.005429 14.552185 4.479107 11.942631 -1.1592333 8.161153 -12.010001 9.288877 -0.83193386 6.286523 8.958781	1-stearoyl-2-linoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 36:2. It derives from an octadecanoic acid and a linoleic acid.
49852423	8.625678 19.722273 7.2773504 -8.591104 4.44924 -25.958088 -4.3977966 15.409646 4.884976 13.140917 17.712755 -14.045544 -1.6048371 6.5713034 4.403827 -11.36303 3.8253226 -1.7760062 -29.861177 12.5869875 -23.464075 -19.059242 -18.802158 -16.390247 -17.1394 7.1773 4.742318 16.373299 -8.095646 -16.385118 -2.1454062 -4.4125223 1.0650653 15.776992 19.07034 7.793256 3.5066247 18.28119 0.2201645 7.7668133 -14.720663 -0.5077248 -3.3380308 -7.5086374 -16.439108 1.8591528 8.238657 -0.15747924 -4.9755425 7.5145693 23.679037 -1.1233509 12.776806 10.948734 18.8801 -4.563354 4.2026563 -2.3113337 -10.442584 -10.895455 5.4532733 -11.147843 9.002288 12.293542 -3.7297404 0.41610864 9.294066 1.6823529 5.2534432 1.864071 0.6073212 8.386375 -20.21434 5.2705417 -3.455368 1.3051198 -19.084599 5.6393533 5.3118353 6.5353503 -8.734478 -11.622151 -2.6604712 7.4290524 3.23159 -3.7590346 11.766422 10.117731 14.510267 -6.466414 -4.170092 -0.82563144 3.7852454 3.798051 -9.2050295 2.6269796 15.167796 -1.6483312 3.8041115 2.3858628 9.650419 7.636361 -10.7944 -2.2674344 -3.184916 -4.91256 -0.09755243 -2.9231923 6.1160274 21.313965 -18.214779 -7.110101 -11.866438 -1.9099768 16.391096 0.34598294 -1.6245245 0.012677476 14.591789 12.055796 19.361223 -3.8867977 -25.317047 -1.4262805 11.657379 -22.101805 29.198715 16.994482 -0.9652246 18.853102 13.608943 0.50510836 -18.504107 18.946592 24.20992 2.7718427 8.19334 -1.071954 27.113983 13.980458 -0.55098975 -6.7770095 3.1910212 16.996033 27.2219 -21.634773 -3.1994746 25.357758 -19.342346 2.9668448 13.365794 1.8313785 -23.018269 0.026214093 -3.6769114 3.6195767 18.783266 19.047438 20.971994 -10.058974 -14.02793 3.0862045 -19.747932 -12.042247 8.012272 -14.487321 27.726469 11.539291 -19.838543 -0.91251767 6.1043024 12.612181 10.701412 -6.2717695 1.3211262 -7.8482184 23.484015 11.687551 1.6231208 -8.101549 3.2662756 -0.28497708 -8.065714 -2.1473875 10.706378 -0.6805843 -4.138824 -1.7446221 4.144961 0.22498548 15.507732 13.850363 2.8766434 -3.0802107 -8.609041 3.75824 3.9237537 -3.4340458 -4.0337653 -2.914649 -10.298274 -10.940126 11.415951 18.906752 1.5581509 4.1928763 4.2210436 -1.7108233 14.27807 14.7670965 2.3716617 1.6208458 -0.40075204 5.100729 0.4683275 11.158069 -5.572389 6.0361986 12.345771 0.80444103 -2.213174 -8.606657 -9.7335825 7.605767 -17.72168 -11.19562 -3.2610416 0.25447935 -0.18116847 -1.8518958 -1.5864869 14.081804 -6.313835 -6.804142 3.486701 2.0270872 18.422274 -5.7468576 -1.3133998 -4.1527247 8.671153 0.7933698 -1.39841 -7.565431 13.089635 -2.5507948 3.3359523 -5.0075407 -4.2727876 -1.813647 14.513608 8.404779 5.2202425 0.22714263 -3.6951616 8.143585 4.8784633 -18.721832 -3.2294154 -3.6718452 0.19695234 -7.8196616 -1.84258 -3.442034 6.7735143 -3.2052379 5.3492184 4.6186295 11.216319 -6.685643 0.7542018 6.412467 15.418937 0.69936836 23.862366 3.0914006 1.0190583 -13.560808 -0.5662147 3.1332757 2.5413427 -7.863984 -9.379044 0.981045 14.546581 -8.716768 0.23849943 -7.8420305 7.402811 -5.6260295 19.863012 1.1564924 15.109709 -8.597796 2.865076 -17.328657 -4.9928365 8.81079 7.0402384 7.641929	(S)-ethylmalonyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-ethylmalonyl-CoA. It is a carboxylic acid anion and an omega-carboxyacyl-CoA(5-). It is a conjugate base of a (S)-ethylmalonyl-CoA.
10317069	-1.0071447 4.322711 -1.2351528 -5.86045 -1.4719985 -10.1441765 -6.072352 2.0745435 -4.034084 4.2988434 10.818621 -9.682132 5.0699964 10.6623955 6.565666 -0.90368164 6.1008925 -0.19010377 -13.629008 6.2562876 -4.6971946 -7.904893 0.005293295 -10.490609 -1.3775482 -1.3991863 3.707879 13.141012 -3.772256 -2.5946136 -0.2487429 -3.0902843 2.861373 3.378738 3.0520084 5.2124014 2.9746027 3.0281835 0.91438735 1.1026967 -0.7650039 0.6248542 -0.16613968 -7.186649 0.99923754 -2.9879096 6.5022025 -4.8430676 0.64797866 6.558047 7.9271193 0.9450654 2.7464967 4.92571 0.20555335 1.7846729 -6.045536 -1.8944402 -1.7863688 -1.7876594 -3.4948423 -2.921588 -0.99280286 5.070575 -0.8594301 0.7158391 2.2121482 0.13062611 0.86238754 2.8620403 4.8099275 1.4007437 -4.399378 1.3687677 -3.903903 -4.166103 -10.303753 9.449712 9.313736 8.74608 -1.7765197 -4.9434795 -0.59041345 0.552617 1.9492012 -3.1295896 -1.6800791 -2.8257751 11.010543 -2.311314 -1.7202473 -4.8961196 1.6440287 1.7366529 1.2969811 1.5013937 2.5758545 -0.39856726 -7.345725 0.050818518 4.1519337 -6.893223 -9.321565 -4.9157004 2.369547 2.1394334 -2.4508035 -4.0714493 3.5203211 -0.45481732 -3.8252614 -4.217957 -6.744533 -1.4903224 5.574066 -4.7459908 1.8995829 1.7644961 2.624556 8.318845 4.8223085 -0.3494596 -3.1334867 -2.5308793 8.075146 -9.213057 5.833113 7.7710066 -4.614129 2.044551 5.152575 0.3774718 -12.263797 1.399692 9.937063 4.009718 -3.1439042 -4.307095 8.725641 6.445239 -4.4030457 -0.9440191 -2.4057026 6.4120226 10.925917 -14.281804 -1.4919293 0.9274547 -7.701041 2.090902 5.8812976 -2.9917264 -16.017403 4.730712 -0.8064986 2.054752 5.5023875 3.988501 3.0707996 -7.9521837 -6.0099144 2.413552 0.4680519 -6.3733664 7.9166546 -2.679054 11.197749 7.017078 -3.6466146 -3.5419981 -1.4180982 5.849952 5.5386753 -0.4066823 0.34040368 -2.0003335 8.922969 3.0192373 -6.1684813 -1.0167912 7.6681952 -3.0167928 -10.241309 -3.3860688 6.216201 -2.417064 -9.960369 1.978065 0.13050835 3.2744448 6.8547792 3.0296893 2.1002367 -2.0916984 -4.53988 1.3639758 6.8222246 -2.5592158 1.0174651 -0.8268001 1.1971185 -7.657483 3.7368631 2.988848 -1.200633 -2.5579708 0.37674668 -2.7188148 8.030718 2.3452368 -0.8014717 6.4864073 1.8883469 -2.0949936 4.2083106 1.045124 -2.716619 1.4490949 2.276463 -3.0961437 2.0537004 -2.1549366 -7.6810174 1.9615206 -9.832405 1.5076113 4.41588 -0.008951746 -0.5841615 -1.0912706 4.5282264 10.003666 1.6083803 -5.015505 -1.3303027 -0.43529814 -2.6484373 -0.8232412 -2.080004 -4.0934806 0.5311554 -2.3281112 -1.1670915 -2.410714 2.9714441 -0.28510776 -0.24038717 -0.37382966 -3.185594 3.653409 1.306301 7.708307 1.928937 2.0335455 -4.2483068 -2.714988 4.5196934 -6.323834 1.0214953 -4.5515685 -0.31064638 -7.8024273 -5.763453 0.8277743 -7.5514708 2.8632617 2.2137332 2.281168 2.4556935 2.307478 1.2002268 -3.105106 0.46035093 9.771326 6.9208245 -3.2396107 3.1068063 7.2582164 2.598213 -1.0557789 -12.073428 -3.1226408 -7.0426865 7.080086 6.0321164 -4.8152084 4.1626334 -0.27877513 7.0526295 1.716098 2.9580224 1.8102573 6.603739 -2.4397516 0.25890666 -6.036698 2.697577 -1.2424294 3.7921848 4.77186	Xanthohumol D is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 2-hydroxy-3-methylbut-3-en-1-yl group at position 3'. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against NO production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a polyphenol, an aromatic ether and a secondary alcohol.
8894	3.2533293 1.7272063 -0.20201272 -0.33347714 -0.29671356 1.8091682 -3.3793244 0.7873249 -2.564509 1.4234158 2.7811244 -1.149487 -1.944422 2.036214 -1.1495779 0.58850354 2.8298907 0.75865924 0.99660075 1.5236671 -1.8599714 0.94227844 -3.5713952 -0.2466409 -1.5074072 0.17500329 0.14575067 3.1771364 0.4480704 0.007428184 2.3089633 0.11980747 -0.07065755 1.8668392 3.4514558 -1.5697284 0.7827171 1.0011426 -0.66242754 -1.758181 -2.6761737 -0.461508 3.6179216 0.6086137 -0.032155074 -0.4523128 1.563461 -2.1386333 -1.3323133 0.15435916 1.6290106 -0.41327202 0.13427976 -0.5894844 -1.1545521 2.0069492 0.59605056 2.1692164 -1.6142973 0.018815037 2.4933972 -1.8954874 -0.9786924 2.729948 1.2821319 0.4142156 0.019110769 1.1515429 1.5348594 -1.8174816 -0.942002 -0.5940169 0.79212546 -0.8627082 0.88070023 -0.5315171 0.6792389 5.5335817 1.3869166 0.8279982 -2.741368 -1.5584232 -0.5227165 2.6189165 1.8335059 -2.398925 -0.13558364 -1.7366093 5.193599 -1.7698164 -0.12603436 -1.2050442 -1.2828468 0.42333737 -2.4271636 2.0594378 -2.0338795 -1.2075877 -1.030985 0.9245348 0.5600107 -2.9779282 -2.0853798 -1.0041072 1.7068716 1.6099505 -1.4273651 -0.65941 -0.44366834 1.4390401 -1.165677 0.5970248 1.3006508 0.60217345 3.1378758 -2.2442927 -1.198806 -0.24123785 1.7548711 2.3265634 -0.50836504 1.1925534 -1.2865658 -0.29527003 1.4563019 -2.3672724 2.5663478 0.31898576 0.27793086 1.536493 -0.49733227 1.2402766 -3.7758253 3.2309384 2.5164657 0.3962196 2.21845 -0.05906874 0.4045289 1.5669572 1.3329898 0.083044484 1.5272236 2.0499942 -0.43099585 0.4181419 -2.0734081 4.0358696 -0.30350935 0.17698112 -1.2782665 0.5366543 1.0065913 0.10784736 -0.42832166 -0.77105266 -0.10779692 0.062756315 1.8784927 -0.7730053 -1.0133779 -0.9749829 -3.085615 -1.3394752 -1.4872451 -1.6439502 2.3533556 2.0422754 0.19980103 -0.5681403 -1.6951706 -0.35854566 1.0519683 -1.3130494 -0.8830258 -0.023602113 -1.7919877 0.81751114 -1.7919655 0.26179922 0.6854302 0.5140391 -1.3803918 1.5219965 1.4580796 0.6315434 1.4435115 -0.83823013 -1.0536852 0.68930084 2.325484 0.60517275 1.8651749 -0.23133558 -1.3874216 0.6464636 0.41864038 -0.5229014 0.49598548 1.4734809 1.6300685 1.1155111 0.49723768 2.4311056 1.3193051 1.5478328 0.80177027 0.414033 -1.5980697 2.871202 0.55546486 -1.6994488 -0.9137046 -0.3082912 1.8861022 -0.6705609 0.3924488 -4.378407 -2.338203 0.99627596 2.1395583 -1.1880331 -1.0633602 -2.7156942 0.7353261 -0.9645183 -0.73347414 -1.0148144 -0.95602393 0.51420546 -3.0290892 -1.8495482 1.3641715 1.5855658 0.68061084 1.9729586 -0.63862514 1.542136 -0.5641754 -1.0284871 -0.17545041 -2.572566 -3.1556647 0.9752965 -1.8732923 -0.14224955 2.027872 0.41712332 -2.8551807 -0.48452544 2.0855465 0.58929855 3.2919326 0.15372461 -0.4843493 1.4796861 1.2156613 -2.064677 -1.0644003 -2.7299433 -2.434098 1.1507905 -1.1244085 1.3165286 -1.7972784 -1.6193025 -1.5116266 -1.2271252 2.4060447 3.0411482 -0.49734294 -0.08349308 -0.10945915 0.12250747 3.1057117 -2.0348175 -1.8213816 -1.2581644 -2.9639955 -1.5113245 -2.7410872 -1.610226 -1.5856215 1.1266721 0.43981725 -2.4495578 -1.2365046 -2.790237 0.7832817 0.7441598 0.7270402 -0.30561996 1.4534631 0.63710266 0.29967165 -3.043923 -0.5057006 -0.791233 -2.2851229 2.1794927	Oxane is a saturated organic heteromonocyclic parent that is cyclohexane in which one of the carbon atoms has been replaced by an oxygen atom. It is a saturated organic heteromonocyclic parent and a member of oxanes.
5460186	-0.79838693 2.4200642 -1.9613512 -0.7169778 1.6502419 -6.0266323 -4.256517 2.2887836 -1.5772616 2.3504398 3.810039 -3.663869 -1.048583 2.5845144 3.1328473 -2.778585 -0.016360614 -0.3034798 -6.5264764 1.8810127 -4.018347 -1.5324702 0.28379834 -2.3440554 0.666597 -1.1219347 -0.90423936 2.3798418 -2.7508123 -2.5810313 -2.2139513 -0.9239184 0.64998126 2.9416568 -0.440358 2.9151154 -0.3439113 1.9956626 0.075659335 -0.6366056 -1.8913094 0.6159483 1.6823422 -0.3451637 -3.0098562 -0.31477606 4.897124 -2.6904874 -2.2468512 2.1876302 3.2150307 1.2502705 2.8943233 2.113213 -2.4151893 1.2561767 -2.96297 -2.1210647 -3.7011545 -1.838764 1.8796269 0.34657955 -0.1277054 -0.9454708 -2.723853 1.3670527 0.48744297 1.8887968 -1.0444443 2.1198647 1.4064149 -0.18540743 -0.98390776 -0.17273948 -1.606301 -1.7583108 -2.713305 3.6886911 4.716558 5.2582703 2.465491 -2.7805138 -0.7787138 0.96099067 -1.5032164 -0.80328554 -1.246187 0.4689313 3.3444526 -0.010236323 -0.35961252 -3.3297954 -2.2068615 0.9606261 -0.23536605 1.4071656 2.8790128 -1.5936891 -3.6280503 1.3464519 -3.3702385 -0.7725074 -3.2272089 0.7359639 1.4241636 -0.06957121 0.058716763 -3.2075207 2.2176197 -0.16606972 -5.365042 -1.1183604 -0.9668511 -2.424679 4.091849 0.17454648 2.7604074 0.713136 -0.68232214 4.864327 2.3637218 -1.666747 -4.090935 -2.8421266 4.0020165 -1.8848612 3.366074 0.7679349 0.84083986 1.5733801 2.9713483 -0.59024686 -1.8749497 1.8106606 2.00108 0.8179438 1.075843 -3.6561627 0.004735172 2.4909084 -1.678646 -0.8483908 0.12542781 0.79501516 6.7458453 -0.61259013 -1.8342506 2.4765668 -2.2538815 -0.5043041 6.039708 -4.3772583 -3.2935045 -1.432445 -1.48091 0.6209956 1.9661484 -1.0260141 0.12636726 -2.2951815 0.6531768 -0.7494037 -3.3237078 0.4884948 3.0883045 -2.3852131 5.0248513 1.3884511 -2.3399482 -2.3202963 1.6559958 -0.39503288 4.1919174 -0.5503826 2.0704966 -0.47141454 3.8782322 1.3313396 -1.9429642 -0.881376 3.2116597 2.272424 -2.427913 -1.7679441 2.0288644 1.784554 -2.8942804 1.8552947 0.53659767 0.18816157 4.9605136 0.86736274 1.00806 0.32381073 -3.888106 -2.5079122 2.377675 -0.07965139 -1.4082804 -1.6811717 -0.9803777 -7.594219 2.9313598 2.969712 1.3970735 1.635474 0.7580329 -0.8311677 4.5467725 3.5468783 -2.7079344 4.377664 -0.19801164 2.7852197 2.6596007 0.40888405 -0.22745457 1.0452293 -2.0085402 -2.18019 -0.113124974 -5.2723417 -3.898183 -0.7273647 -2.6626372 -2.0835555 3.5905983 -0.92189705 2.2450163 -1.5578719 1.5802695 6.915079 0.28024268 0.5773716 -1.0460027 0.33333385 0.023853555 -0.39186013 0.51745147 -0.9855144 0.65416706 -3.1386945 -1.8093386 1.2488718 -1.6490875 -0.91538 4.022181 -1.2781427 -1.5971969 1.2187437 0.059171706 3.6044097 2.5947971 -0.58488476 -3.4603183 0.5542562 1.3254201 -2.4856646 0.91458 -3.4975028 0.5266563 -2.117627 -0.8366995 2.7088554 -1.7895476 -2.0922713 -1.4333777 2.6737664 -0.062752105 4.0174947 1.6294705 -0.69207424 1.5564395 5.801128 5.9704976 -2.337248 2.7629578 1.3695387 1.1887453 -1.4077647 -3.4748838 -4.132983 -2.6734254 4.167435 4.192982 -3.3109536 4.6584272 -0.8544797 2.8737907 -1.0147176 4.0968804 -0.6237637 3.5953517 -1.28959 0.58332574 -2.2882867 0.01760897 1.63283 1.6499282 1.8166776	2-aminobenzenesulfonate is an aminobenzenesulfonate that is the conjugate base of 2-aminobenzenesulfonic acid. It is a conjugate base of a 2-aminobenzenesulfonic acid.
443787	-2.0783021 3.8124497 -4.5892696 -4.7295766 -1.9694718 -8.386181 -4.561509 2.543898 1.6380337 -0.4968419 8.928594 -10.543985 2.3771281 14.806584 7.714978 -0.5628946 9.175436 2.0344326 -15.085587 5.1192865 -2.2583692 -8.653909 3.5394855 -6.857473 2.873744 -2.5743012 -0.56407666 11.137291 -4.217626 -4.5855856 -1.0970742 -1.3193102 4.6584415 6.979505 1.1740217 6.8202486 -1.0860826 2.8346932 2.684844 -1.8192103 -0.352634 1.0621815 -1.4975786 -11.858588 3.2537532 -2.7143977 9.846801 -4.8889275 3.5108252 8.941335 7.693374 -0.9599122 3.1796987 7.611 -2.1628318 3.444569 -8.36457 -6.2638435 -2.9061046 -2.1548586 -4.4825873 -2.3494706 -3.3040702 1.9511685 -3.721049 -1.9867973 2.532802 6.4306827 -3.0908928 8.366368 5.7476196 -0.46180758 -1.7178195 -1.084752 -3.78613 -7.185927 -10.201067 13.295605 13.206904 13.717514 0.22454406 -6.466714 -0.8186678 2.1176662 1.215945 -1.3694854 -2.2616327 -4.9510593 11.95389 -5.292335 -2.938201 -5.3147793 -1.742368 1.5501918 1.6846068 4.023335 3.5663648 1.7402648 -6.021617 0.7779218 -0.6040039 -11.562893 -10.824333 -2.8142416 6.8688507 -0.11174837 -1.0690362 -6.7055426 1.7058295 -2.4444854 -5.5238113 -3.387955 -3.3192434 -0.25718045 8.825984 -3.851271 1.8514122 -3.0224104 3.1446853 8.844314 6.6163087 -0.77886844 -7.3618875 -4.015441 10.550156 -7.9243827 8.532696 4.88298 -4.589286 3.2791402 4.406308 1.07655 -11.795666 -0.7963109 13.716707 7.705309 -2.1647317 -3.29909 6.666605 13.24935 -6.3119826 -3.638585 -7.042474 4.681929 10.889728 -7.986416 -4.6522098 0.56636703 -8.529505 1.7061923 10.829689 -3.2979114 -20.609135 4.8396635 -3.3687136 2.5726693 8.700614 2.174528 -2.4797404 -10.219586 -3.9098299 1.4334053 -2.971441 -3.3889802 9.551733 -6.056658 13.396424 6.599094 -3.9061704 -6.5944147 -1.195271 2.4855587 7.337991 -2.7042232 0.82490516 -2.1141765 5.648705 2.3684106 -3.1041868 5.1668487 6.072192 -3.1599355 -10.503995 -4.881113 3.4311786 -4.432265 -9.954814 7.3971553 -0.50328857 2.6474433 5.190968 1.5511578 2.1873884 -0.4217165 -9.92378 -2.9795794 5.6643867 -4.8076425 -1.7134981 -2.3112354 1.2976078 -10.520518 3.2863135 4.3115172 -2.4715085 1.5531623 -0.44237766 -3.5199294 7.0377073 2.731302 -0.93334544 10.489458 0.43098396 0.5480276 4.9295654 0.012328155 -0.7982819 5.9345417 0.434581 -2.9062784 2.1722937 -8.657003 -5.8040247 -0.4859913 -8.068476 -2.671416 8.974628 -4.3782015 2.8494306 -8.916062 7.4991217 12.599641 2.924937 -4.504791 -3.777146 0.59135514 -2.4625714 0.52621305 2.7394745 -4.0556436 -0.14941932 -7.5415406 -7.4918427 0.08189838 1.2870766 -4.32074 5.1093545 0.03462394 -2.4580302 0.33912164 3.534116 7.1247864 4.086126 -1.1407897 -3.538565 -1.3696504 3.744823 -6.405291 3.3663745 -7.9528494 0.89828026 -9.43164 -7.550045 4.9078746 -7.913419 1.7070756 1.9936345 1.6145415 0.98895264 4.8529773 4.347373 -3.0977387 1.7405243 15.316997 10.423112 -3.101789 5.706606 5.5612817 2.831277 -2.9973397 -13.985631 -8.576278 -7.322193 8.494018 9.037112 -7.926378 4.2527227 -0.19007123 9.545353 0.5632888 0.7356819 1.1143341 9.125304 -3.130877 1.9453746 -7.569648 5.2310567 -2.5116682 2.8576188 7.4205523	Tetracenomycin D3 methyl ester is a tetracenecarboxylate ester, a member of tetracenequinones and a methyl ester. It derives from a tetracenomycin D3.
440735	-0.8003465 4.1226254 -2.8579078 -2.401342 0.7789511 -8.487495 -3.81001 1.696881 -0.82799494 1.5756027 6.62882 -6.6373363 1.4494834 10.345504 6.2021413 0.9033918 5.910323 1.2238348 -10.3729925 4.896691 -2.794478 -7.0582714 -0.15342286 -5.2351584 1.6857673 0.38948578 0.6370697 8.686924 -2.1426606 -1.1669724 -0.09671304 -1.5954608 4.5112667 4.87882 0.86000913 2.430586 1.2632164 1.6978426 -0.8569361 -3.6090934 -2.3605065 2.1787655 1.3184706 -5.907834 1.887064 -3.7000852 7.896022 -4.14504 1.7775635 7.112444 5.439804 0.0155071765 3.3604758 3.1197798 -1.9910192 3.6161637 -7.5938525 -2.8667684 -2.4748018 -1.1466216 -2.3381443 -2.017201 -2.9643314 1.9656578 -0.7368712 -2.9208562 1.9043193 3.3925836 -2.0774875 4.042271 3.9070978 -0.18231863 0.48194072 0.594492 -0.79310155 -5.3973355 -7.1360598 9.935835 8.098786 6.0161057 1.9453123 -4.320238 -0.10901359 -0.60946923 0.72560143 -2.2987292 -0.9206109 -4.6434445 9.563485 -4.0801816 -0.5876952 -5.950932 -1.5713803 0.62420046 0.8517126 2.4762585 1.4205317 1.1763257 -5.502931 -0.22627677 1.0687863 -8.985469 -8.506119 -1.8897291 6.5999064 2.1560466 -2.2379806 -3.8881018 1.9835184 -1.8968215 -4.467107 -2.487496 -1.4971969 -0.8252627 8.130712 -5.166005 1.2988794 -3.1117227 2.4273827 7.1892767 4.146511 0.45808065 -5.5833797 -2.5898044 8.853322 -7.1094823 5.1116624 5.0699573 -4.516828 2.992265 1.7856103 1.1157553 -8.113496 -1.3267267 11.225027 6.312064 -0.90944165 -2.711026 3.4591212 8.169404 -3.069766 -1.590127 -0.9958855 5.2448044 8.654754 -6.108475 -2.4767723 0.37168315 -7.115537 1.6333115 8.0213175 -3.0533166 -14.031267 3.0246527 -3.2408552 1.7865461 6.691421 0.55841106 -2.345589 -8.086041 -2.8702216 0.9991976 -1.105384 -3.5047255 6.1593103 -2.7120333 11.202488 4.03287 -2.6994758 -6.902178 -2.2506816 2.075829 6.5354753 -2.458617 0.8258401 -1.5575638 2.7976582 1.1820071 -3.009998 5.919324 3.5636737 -2.105795 -10.3604145 -3.825264 3.4096217 -2.4018488 -4.528853 1.7431282 -0.28144395 2.0586078 3.5671566 -0.6749608 1.511201 0.9213067 -7.639023 -0.09451999 5.7283907 -2.7888584 -1.5621316 -1.0944909 2.7306135 -9.278315 3.1085925 3.9669309 -0.05918725 -0.3305422 -1.7818809 -2.5953622 4.8035464 1.6671903 -0.34517336 5.7299013 -0.03546258 -2.9758043 3.4041672 0.9445869 -0.35075396 2.792589 -1.1796917 -3.622334 3.420944 -8.37834 -4.6948633 -0.7767004 -5.470451 -3.0078433 4.7136774 -2.5032477 0.8502908 -4.2016306 5.1601777 7.301182 4.3237786 -1.4111232 -4.3511014 -0.42287555 -3.023652 1.3094819 0.1899125 -5.0152144 0.045753986 -6.5921283 -6.586853 0.121198095 2.0147905 -2.1331384 1.7039385 -0.28038207 -1.2986875 0.3121271 2.6420386 8.10355 1.3472042 2.080365 -3.4861221 -0.35302734 3.3823447 -6.4935145 -0.032306295 -4.2407465 -1.0736552 -5.60464 -5.320485 2.8227386 -8.364031 0.09523998 0.7881456 0.61912805 1.2458515 4.687844 3.5477493 -2.7946076 -0.115258574 10.31569 7.7199516 -2.1103303 4.4588575 4.896155 1.8807492 -0.41990978 -10.72713 -6.3863664 -4.772967 6.452413 6.3035192 -6.7089815 1.3982788 -0.7022994 9.165265 2.1287298 -0.3919135 0.0006098002 7.386549 -0.47016618 1.4081357 -5.881213 4.4985623 -4.521403 2.4860628 4.62406	Eriodictyol is a tetrahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' respectively. It is a tetrahydroxyflavanone and a member of 3'-hydroxyflavanones.
15477807	-1.93866 6.045513 -1.1435336 -3.8954873 0.78026396 -6.8769474 -9.347116 3.9706943 -4.83454 4.0668206 6.4861727 -4.98523 2.3260038 6.9957285 3.8852627 -1.1765677 3.1111975 1.5424507 -11.043467 4.2792997 -8.076022 -0.025794547 -1.3942953 -7.936003 -1.7123162 -0.79372966 -2.0664186 8.865277 -1.5644777 -5.657779 -1.4872098 -1.0564562 4.841813 3.1929133 0.27980405 3.5744596 7.18676 1.3283123 1.2929466 -0.5672389 -4.5800495 0.057367742 4.3008714 -4.4326477 -5.188431 -3.4407516 8.768891 -5.283359 -2.182465 2.0244899 6.9403644 1.3337557 5.7142906 1.8775151 -1.0775349 1.2754846 -2.9329176 -5.8086753 -5.973617 -0.7568314 -0.27322033 -1.642021 1.6777272 4.631599 -1.3315706 2.2746332 -0.98220956 -1.3014004 -0.59847295 3.4350853 -2.4593391 4.9301395 -1.742602 1.7047379 -2.1647458 1.6134307 -2.3707156 4.8406687 5.5598288 6.2426176 3.1537545 -1.0242386 4.4957685 0.97977847 -2.9488986 -2.02871 5.285865 -1.1929384 8.638929 -2.360467 -1.7421448 -9.382279 0.856529 0.41577947 0.96424085 2.4976766 -1.711341 1.8350178 -7.863286 0.3069793 -1.7963864 -0.28415033 -3.409371 -3.0662951 3.126879 0.5379658 0.50538063 -1.507298 1.8656448 4.925001 -2.8446414 -6.913049 -5.674358 -5.577793 4.8100367 -3.3024035 5.0752244 3.1230233 1.846376 5.194861 0.6339025 -3.1704464 -6.5778847 -0.36050835 6.486672 -5.6954627 5.4116597 7.2300777 3.0479748 2.1782556 5.541199 -0.43588537 -8.945221 3.5214155 6.619047 3.439266 -2.4764056 -5.2997913 2.9784458 2.6314528 -0.88640463 1.180932 3.6755602 4.423013 11.026174 -10.684926 -2.631527 4.5024576 -8.459196 2.5512538 10.131265 -7.0398192 -11.43406 2.5113282 -2.151784 -0.045202732 2.945912 1.0588049 1.6499007 -7.0338945 1.4202204 -0.7966392 -6.747553 -3.5127583 1.8819015 -4.5498137 14.891344 4.399846 -2.863102 -2.677272 -1.0572485 -2.445487 7.7554493 -1.6925901 6.138099 -6.413828 4.535604 -2.7746289 -6.9167647 -0.60550207 9.349695 -1.0003048 -3.7335193 -1.7115433 7.2606125 1.1766174 -7.7670345 3.6104178 -3.8112664 -0.7273973 12.1091175 -1.6970413 -1.7359555 -4.944328 -2.5174017 -1.3416382 0.99748826 -2.8667843 -0.6148926 -1.6536268 3.9090896 -10.278433 3.083242 1.573975 0.4418093 2.7360928 0.57293814 -3.5660167 8.275883 3.3652277 0.32760257 8.5085535 3.6941566 5.1563196 5.0461245 3.8572624 -4.1251903 4.8564463 -0.3652801 -1.3514519 5.711736 -14.039132 -6.957516 -3.910312 -8.463835 0.49104828 5.5703154 -4.3019104 2.7273834 -3.1175404 1.8335261 10.668738 2.972475 -0.8284866 -1.81226 0.99504197 -1.3843316 1.9313687 1.1181095 0.32257414 0.59510493 -5.771519 -3.3542452 1.111978 -1.2506212 -1.493695 4.139805 -0.78197366 -7.8680363 0.66929585 2.4934092 8.643247 7.5017586 -1.2329016 -5.9027777 0.5089139 3.0381577 -5.239449 -0.6785524 -5.78629 -3.0241554 1.6436216 -5.2551217 3.7619917 -6.5498962 -3.5218067 -2.7131946 0.21150552 1.51188 4.8009605 1.3889765 -1.917786 1.2945869 7.518208 13.730965 -7.5240555 2.4432623 6.1745763 -3.025542 -0.3462835 -6.2725725 -8.165635 -6.5224533 7.341561 3.32573 -2.4783425 3.090786 -3.2847898 2.9557254 -0.8121428 4.256557 3.631575 6.32367 -5.528004 2.5683496 -3.8507915 1.6521013 4.0070295 0.6429533 1.8498812	Brassinazole is a member of the class of triazoles that is butan-2-ol which is substituted at positions 2, 3, and 4 by phenyl, 1H-1,2,4-triazol-1-yl and p-chlorophenyl groups, respectively. An inhibitor of brassinosteroid biosynthesis. It has a role as a brassinosteroid biosynthesis inhibitor. It is a member of triazoles, a tertiary alcohol and a member of monochlorobenzenes.
21123700	6.678024 6.3841305 0.9339027 -4.8680916 -6.1521826 -12.816185 -9.111753 0.013477983 6.954001 8.538013 6.957082 -3.6101 -1.3695029 7.862856 2.9224703 -1.223171 11.54152 -2.566722 -18.21647 5.9739437 -2.8650115 -16.40647 -11.30841 -2.0113552 -10.66863 -2.0587137 0.54840857 16.051964 0.24457848 -9.25432 4.032975 -3.3859506 -2.9527695 8.321019 16.196297 -3.4644878 -2.0083113 10.846888 0.00834927 -3.8381102 -7.3259277 8.329981 9.834929 -6.1191726 -3.0223017 -8.092476 -0.9913484 1.6656681 -0.30609953 11.750769 11.929964 -8.819177 8.780088 0.4548886 9.179851 4.5330935 -5.923445 5.280176 -4.8637857 -0.4623959 6.8826504 -9.156607 -2.578864 20.523405 -6.244955 0.25976574 6.7474837 4.470616 6.189921 -3.6499753 -6.555443 4.918761 -13.487594 2.844159 1.5257709 -2.0097969 -13.074516 14.365745 1.650137 9.1448555 -10.167914 -0.112949476 0.27496397 11.191273 1.4448209 -10.065476 6.864497 -3.9850798 16.813627 -5.4634104 2.4227371 1.5004338 -3.2991786 2.9783053 -6.340081 2.022608 5.2809615 3.1649864 -1.27808 -7.362146 4.4006453 -8.126629 -10.715166 -1.3969477 8.176442 6.3007073 -3.2861478 -13.473838 -5.9464536 11.302785 -6.2501726 0.97309566 1.1917843 -1.3504236 13.6181 -7.25393 -1.03317 4.802301 11.438669 8.236073 3.8914948 2.2569835 -5.141509 -2.4049118 9.7213335 -21.332533 19.3053 7.8817573 -4.004653 10.80728 5.6093364 5.2982473 -14.987176 14.625385 18.194935 4.755167 3.5322056 3.7516227 13.07152 13.024963 -3.088491 -0.88506436 -2.812386 2.5287595 9.180895 -11.651389 -6.8753533 9.377703 -9.95811 -1.6041578 -1.3183863 2.6035109 -12.092752 3.2301316 4.096934 -0.5526663 11.138172 9.227607 14.426004 -7.3022923 -17.003967 1.2587068 -5.234479 -7.711913 -6.615539 -2.5164979 22.033262 12.229174 -18.906805 -1.2345471 6.043874 13.5871105 1.2625419 6.986533 -7.0659585 -3.9116619 6.2933946 13.166012 -4.545107 -2.018753 -3.7282722 4.1735144 -12.942937 0.9084229 2.6925745 -0.8165584 -7.954392 0.8224225 3.0179892 3.1476295 8.336964 7.8910375 0.572533 -1.1521122 7.211429 -1.5730007 10.238052 1.3512655 2.3778636 8.030293 -0.12799573 -0.022435427 3.0655377 14.2336855 4.0642214 1.4358499 8.655348 1.228675 4.9356794 9.097382 0.8606626 -5.154277 -5.2329 -10.297942 -1.3653264 8.172283 -0.23241182 -2.940135 3.2872252 1.2212515 1.2066222 -5.2129984 -5.708094 4.7829556 -6.5213513 -7.1553864 -8.545193 4.191165 3.4413412 7.1212797 6.4326763 3.6999025 2.4859555 -1.8027217 1.4029009 5.920299 8.212979 -0.075805604 -10.163141 -9.382532 -4.754327 2.319429 -6.154983 2.47931 -1.2933195 -5.158865 -0.86598295 -0.14885318 -8.442905 -10.536943 4.2473283 1.5797371 -4.8096237 0.64571404 3.4026947 8.116027 1.4889481 -8.426989 -0.33824527 3.881079 -6.92039 -0.73255527 -2.426084 -2.0367193 -2.3398838 -3.4336145 -1.9250579 -0.47771278 7.2121077 -1.2956079 0.5753969 -6.3214893 1.0585186 6.328154 12.74893 0.8824254 -0.59087145 -2.229046 -1.7105967 -0.433519 -9.750348 -4.092423 -0.36720127 6.363323 2.6207283 -7.339994 -7.4965963 -6.3547754 9.059043 4.3049498 7.5243835 -2.1135066 19.76194 0.22490445 -3.2737765 -20.506105 2.1713183 -4.3037 1.997502 9.3934355	Ajugapitin is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity against Spodoptera littoralis. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
6993953	2.3081362 1.2240152 -1.6059 -0.2598375 -1.8352038 -2.96106 -1.9842569 1.1351566 1.80208 4.3060617 6.0514784 -3.772235 -2.1606376 5.159383 1.7299291 -2.8743968 4.9586215 -0.9880602 -5.7600846 2.5932567 -3.6147075 -5.2871466 -3.6867893 0.023797058 -2.3458757 -0.09267782 0.374521 6.149221 -3.6476462 -3.3351128 -1.3691772 -0.6146875 -1.5616724 4.715521 3.7713637 0.9781372 -1.8888241 3.4218166 -3.889488 -0.99871796 -1.7307874 1.0841277 7.0938897 -0.12154673 -2.8888166 -0.29643232 2.4585545 -1.4399121 -2.6858912 2.36731 3.0669775 -1.5266073 3.526322 2.1506495 -1.5162656 5.385435 -1.8416018 2.7780468 -1.7667049 -1.343734 4.453356 -1.2374638 -2.1570122 4.1519785 -3.3572266 -1.7819031 2.025541 3.2622652 0.72584176 -1.0866246 -1.365912 -0.92660916 -2.301396 -1.1280715 1.783325 -3.6560123 -1.2489548 6.015332 4.6053543 5.056292 0.2157804 -1.8791616 -1.7570518 4.9212685 -0.17536002 -2.6197057 -1.5040972 -0.96987295 6.5510283 -1.9833412 2.3512795 -0.31863317 -4.131127 1.5703936 -1.9264133 3.7597752 2.2046263 0.1576834 -3.5888126 0.88388896 -2.5267854 -3.8389308 -4.6227026 1.9445724 2.731029 2.6498451 -3.6264067 -5.756564 -1.2315104 4.076505 -7.9417086 2.2380416 2.4129736 -2.2926848 4.242706 -1.0247121 0.46885532 -1.7093567 0.4566164 7.2826796 3.12651 1.3344207 -3.4732919 -3.0885491 5.10404 -4.7575564 5.881216 -0.0069755465 -0.012102187 5.015236 2.205611 -0.9990432 -2.761532 1.671003 3.8692625 0.47662687 5.077689 1.2517891 3.7541568 4.973281 -3.8404465 -0.45921382 0.14906722 1.4100915 2.6180038 -0.805899 -5.7268744 4.0248437 -0.4360069 -1.485712 -0.5838116 -2.7013416 -1.5442817 -1.0120107 1.969363 -1.1554153 1.6957197 0.49062225 2.6028655 -1.1586536 -1.9429286 1.026856 -5.029854 0.19621573 -3.917745 -1.1489785 4.541893 0.9375966 -4.669362 -2.42698 2.2564936 3.0387535 0.97008294 0.039813966 -1.6976674 -0.49291146 1.4453835 5.5991426 -1.0465229 0.69060355 -1.415078 4.898242 -4.217024 0.25410834 1.8290392 1.6269385 -2.0613747 2.3117557 1.818241 1.5879464 4.565578 4.647963 2.6226063 -1.6682637 0.772066 -0.27035525 5.117209 0.70352995 0.051002577 0.64948946 -0.25331622 -2.7370777 4.236937 5.934404 2.2525926 3.3638353 2.1194727 -0.20232685 2.2979689 4.0159154 -1.6432049 -0.12168452 -2.7890227 -2.560399 2.6603317 -0.25010505 0.41135246 -3.0279756 -2.4098315 1.0005854 0.9228494 -3.0846655 -3.2524295 0.23844469 -0.5592678 -5.8295155 0.27505285 1.3254592 1.0973659 2.6368318 0.088997915 2.7438295 1.4818146 0.4004485 0.14302506 1.4639024 2.427664 -0.027560554 -1.7670631 -4.980901 -1.2156512 -1.3998368 -3.20053 0.9215158 -3.6823356 -0.24757802 2.9407568 2.1897821 -1.6776212 -2.5695112 0.98014617 1.801759 -0.21059075 -0.24904695 -2.555084 1.8226023 2.47618 -2.0286112 1.2645772 -1.113594 -1.0187596 -0.46675524 -1.9418714 1.6931903 -2.5225055 -3.890145 0.7974516 0.36650044 2.5429835 0.5423341 1.5842978 -1.9816142 -1.076437 7.7860155 4.757477 -0.37577668 0.5253394 0.1686314 -0.038495094 -4.3998957 -6.6469364 -3.15148 -2.0720649 1.8338598 4.0287676 -4.6731267 -2.820492 0.8420115 7.33736 3.3500135 5.4587975 -2.208775 7.7900605 0.99022424 -2.1921625 -5.558824 0.6227361 -1.0445018 3.0430217 3.4518878	(S)-camphorsulfonate is the S enantiomer of camphorsulfonate. It is a conjugate base of a (S)-camphorsulfonic acid. It is an enantiomer of a (R)-camphorsulfonate.
56683358	-1.9413853 1.9656386 -1.4083234 -1.541075 -0.46500853 -4.9756813 -4.5280704 1.2983836 0.7025414 1.0573192 5.8728766 -6.0117517 -0.46487772 8.946868 5.1393766 -0.5779443 4.8196864 -0.17277078 -9.566588 4.0733156 -2.0432897 -4.4873667 0.02778098 -3.0829005 0.8075222 -1.230063 -0.9936391 6.161799 -1.827595 -1.95011 0.34684953 -0.959613 3.3963933 2.9722807 1.8251405 2.7094345 0.4039726 1.5938904 1.2019538 -1.4066459 0.025375664 1.7187897 -1.4682388 -5.315909 2.7629342 -2.8194816 5.538627 -3.884887 1.5289993 5.2829185 4.733433 -0.9158978 2.7875614 3.2026067 -0.7247642 1.9250176 -4.7015095 -3.6529002 -3.351203 -1.215063 -1.6453804 -2.4254642 -1.7105051 1.9618404 -0.72339034 -1.2825936 1.5896051 2.1520662 0.12046425 3.8606293 1.7613741 -1.566618 -0.34319973 1.2749243 -2.1455822 -3.256152 -5.481975 7.8609467 4.982385 5.4959693 -0.40942156 -3.8236516 0.24494326 -0.07567886 0.83699447 -0.6367205 -1.0596144 -1.8179853 7.0301666 -2.6250548 -1.6779835 -4.0894046 0.26518822 0.25888398 1.888594 1.2350179 1.3954412 0.9356102 -1.8435977 -0.5935719 -0.8389535 -6.136131 -5.3549924 -1.9126966 3.5885603 1.6166787 0.044366922 -4.1770267 1.8683928 -1.7411826 -3.329013 -0.9314685 -2.620945 -0.2867456 5.310413 -2.6853223 0.28816772 -1.469533 1.9910828 4.5236707 3.2800732 0.16583298 -3.3403337 -2.0406573 5.157306 -4.8385525 4.0189247 3.0248418 -4.168958 1.983277 1.9780539 1.5156931 -4.9614425 1.9601247 7.2838793 3.4466588 -0.8243856 -2.2602022 1.978717 5.899002 -2.5828273 -2.4977822 -1.9033873 4.26959 6.991505 -4.0018673 -0.23791265 0.62975574 -4.4258313 -0.4692796 5.5782385 -1.3688226 -10.092723 2.0144541 -2.744801 1.8477412 4.4152207 0.8655187 0.21171501 -5.4861245 -3.0166738 1.0231558 -1.162916 -2.648783 7.152412 -2.9172475 8.15479 4.3913183 -2.6489174 -3.3644571 0.5699113 1.6956756 4.3148284 -1.7030612 0.68602526 -0.76808023 3.1997814 1.5166938 -2.7658932 2.2771745 2.8015175 -1.4857239 -6.226368 -2.518114 2.1819937 -2.335384 -3.6615794 2.6636071 0.05946886 1.1443784 2.7645493 -1.2782581 0.8346939 0.6978295 -4.2343802 -0.4960655 2.689342 -2.0801492 -1.476481 -1.4092768 0.40053046 -5.267875 1.1696821 3.190489 -0.51781553 -0.5187263 -0.7820161 -1.0115521 2.9666672 1.8546014 -1.9665242 3.4876165 -0.17771037 -0.64915043 2.362089 1.22359 -0.5641368 3.7042592 -1.1814154 -2.2753325 1.3734314 -5.9935393 -3.1794167 -1.1445365 -3.8161879 -1.5074925 6.0672674 -2.0320673 1.288031 -3.4892871 2.9362736 5.7922583 1.3726361 -1.2037947 -2.7063112 -0.16860506 -1.8211683 0.7389431 -0.23084344 -2.6098478 0.2634693 -4.2034874 -3.657094 -0.6108986 1.9496286 -1.0020672 2.4503627 0.15705483 -1.5686008 0.9459193 0.42782333 3.4602807 2.6892207 -0.48150072 -2.635514 -0.7963781 1.256644 -4.6221237 1.2055598 -3.8783424 -0.5004353 -3.8307083 -2.6116102 3.8338675 -4.602199 0.13148177 -1.9425726 0.6688508 0.2674841 4.224696 3.2061706 -2.4787822 0.09007966 6.6778464 6.6504335 -0.89387125 3.8090389 3.373537 1.9536853 -0.85361546 -7.2492657 -4.0915184 -4.567078 4.7231627 4.2644854 -3.9237812 2.2842994 0.23353195 5.482534 1.1136029 0.49869284 0.89677644 5.790016 -1.2885859 1.4965776 -2.9746559 1.1424973 -1.4581795 1.3949404 3.6801217	Pisonin C is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methoxy groups at position 6. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is an aromatic ether, a member of chromones and a member of resorcinols. It derives from a chromone.
541646	-0.68599355 1.6598 -0.84455633 -2.8433805 1.1585095 -2.4356444 -0.37353492 2.5809498 -2.1740904 0.77697444 1.8504597 -4.1366925 0.6530559 -1.5568997 -1.0114819 -1.6870294 -1.2746056 -0.23805697 -4.945116 2.0744953 -3.2512686 -3.5670245 -1.9858329 -4.7074447 -1.3631986 2.5566347 1.2127177 1.4709191 -2.3268082 -3.8413846 0.45337552 -1.4353695 0.7692425 3.7099488 2.1047919 3.4550261 -1.5039167 4.3961697 -0.09424646 3.3782413 -1.676997 -1.1916833 -0.9813589 -0.5437871 -3.9382327 0.3033526 -0.33486855 1.0576274 -1.1228062 3.4419904 2.3017907 1.1443954 0.7203267 1.7172679 2.2062118 -1.1958787 1.6817877 0.6647334 0.2061626 -1.8378544 -0.71125257 -2.6923895 3.538828 4.44605 -0.9375906 1.6802689 1.2110075 0.6926532 -0.47385865 0.7595444 0.64439595 1.6444638 -2.9091625 1.0852109 -1.6562089 -0.0027852803 -1.1396089 1.1464593 0.61099327 2.7817986 -3.7337968 -1.4388087 -0.50339776 3.1010277 1.6554343 -2.179102 0.25425214 1.3945801 3.833377 -0.26605868 -0.7247316 1.053824 0.6557133 2.1101449 0.35009682 0.8346933 0.30763918 -0.7544906 -0.3386287 2.0840473 2.0391636 1.5340643 -1.8816102 -1.2650015 -1.6993068 0.044094004 -0.56986284 0.40566525 0.14044347 2.3737218 -1.9646763 -0.9687564 -3.5496545 -0.29780537 0.8366444 -1.4500632 1.2386203 2.1393852 1.0713114 3.7755632 1.8875519 0.9550104 -3.1507158 -0.41201133 0.7907387 -3.3534453 3.7223725 3.4199014 -0.5733657 1.4144549 4.6464314 -0.72820675 -2.185994 2.6200833 2.7469726 -1.0671008 -0.8900535 0.38650742 6.5726585 -0.2734429 -1.4043559 -0.1134761 0.7644044 2.478754 4.578134 -5.8841844 -2.410161 3.8201175 -3.2759318 1.3259497 1.3510004 -0.5988717 -2.6806908 2.1559238 -0.64468485 0.89098954 3.9927883 2.7668245 3.4793415 -0.972552 -3.3758924 0.010419466 -2.1092012 -2.969817 2.2464852 -1.6945832 4.1668367 3.3326254 -1.757442 0.39997205 -0.18677689 2.304408 0.9582176 -0.118562095 -0.4624017 -0.9077773 6.2755885 3.1513176 -5.332061 -5.989598 2.1859949 -1.331234 -2.573318 0.66515607 3.6254468 2.453699 -0.978249 -0.5959585 2.2604055 2.4001648 2.661501 3.7673883 -0.18558127 -1.6519663 -0.8405003 0.837752 0.44750723 1.872289 1.6168039 -1.0490644 -2.984951 -1.168501 1.5530531 1.8092868 -0.40389553 -1.9645411 1.3671373 0.7481626 1.5401999 1.3239064 -0.12723151 0.7474732 0.6837262 -1.7631814 1.3691454 0.810674 -3.1075692 0.26127332 2.8018887 -0.5439322 -0.93673444 1.5808055 -2.4263847 1.9693642 -6.0633907 0.16653717 -2.1280568 1.148274 -2.5297475 3.0469048 -1.1004846 2.2992954 -3.290229 -2.0212176 1.0747447 0.600135 2.4170935 -0.0107357055 -0.19238591 -0.15530601 0.54830086 0.38308084 1.2429762 -0.5578674 0.93949455 -0.97456515 -0.17253123 -1.5585399 -1.9412748 1.7712862 3.094435 1.0517108 0.02017802 1.5400941 -1.7887651 -0.46393123 3.0416584 -3.7225583 -0.33717915 -0.35061154 0.38414115 -2.5654807 -0.82318956 -1.4048588 1.5720038 0.5107216 2.8815262 -0.027142674 3.4916995 -1.307029 -1.6307833 -0.6123597 1.577184 1.559897 2.6684706 0.22774874 -0.88167936 -0.79306555 0.78916097 -1.2528398 -3.3262637 -1.5277904 -0.47260466 0.53890586 4.480143 -0.6142334 0.86837876 1.0363265 2.6631982 0.06121766 5.139391 -0.8570198 2.6413937 -1.2066922 -0.62473726 -4.1771946 1.0035505 0.6831436 2.1652837 2.2569125	N(6)-methyllysine is a lysine derivative that is lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.
6999954	0.39391464 0.71738905 -0.3151426 -4.310992 -2.3183136 -3.0916598 -0.83449364 1.7476945 -1.6529685 2.7603214 1.9442136 -3.438484 1.176553 0.8730239 0.08602831 -2.8317034 -0.039916307 -1.0634619 -4.4436493 -0.68682384 -2.2792134 -3.1625285 -2.0462804 -4.5140333 -1.931591 -0.4497571 1.8109666 6.5228443 -1.5730755 -3.3723397 -0.92060727 -2.3163698 -0.7139349 2.0517693 4.082367 2.4867034 -0.62740815 2.5516632 -0.3269704 2.187674 1.0819461 -1.0582461 -0.14984542 -2.1829 -3.747812 0.7992076 0.102319375 0.68752617 0.11098892 3.1427488 3.5861754 -0.75019664 2.71951 3.4646678 2.2305229 -1.0054669 0.76969695 -1.2580688 -0.62399834 -2.5237215 1.347803 -2.9508455 1.5892581 4.412875 -2.0020452 2.0200305 2.4840188 -0.94596446 2.1105633 -0.44686648 1.8473825 1.9555969 -5.047465 0.23415293 -2.3385983 -0.094554394 -2.7852843 1.5816896 1.1870897 0.013308287 -3.2809975 -0.6958926 -1.645732 2.3280368 1.788106 -1.825815 0.4805358 0.12991093 2.766589 -0.087065816 -1.2534999 1.1521502 1.6628039 0.68985254 -0.8570552 1.4177815 1.1396704 0.3126614 0.34353486 -0.56326485 1.8114694 -0.37676436 -2.3416915 -2.0278003 -2.782952 1.0217658 -1.5466899 -0.45061162 0.8082364 2.2046542 -2.2640269 -0.49706215 -4.9671483 -0.64146596 -0.18019933 -1.5776677 0.36853957 2.091503 2.1926117 4.2329326 3.594379 0.48351184 1.6496136 0.7015919 -0.32426006 -5.0661745 4.1752596 5.0516286 -1.2601998 1.604483 3.9437497 -1.0461633 -4.5325594 2.346114 2.5398269 -0.6348475 -0.7704057 1.3916285 8.551264 1.7406319 -2.9712343 -0.60897636 -1.4759758 3.3198981 3.371613 -8.2368555 -0.5380634 1.6981907 -3.5106115 0.70082927 -2.0207882 -0.6027127 -6.2002306 2.386124 2.087138 -0.9725637 2.7402313 3.7814307 5.0844874 -1.4189351 -5.6270843 1.7083175 -0.68665534 -4.771282 0.09465577 -1.9407439 1.8648028 3.6645362 -3.2926414 1.4086741 1.2079428 4.9607797 0.0077914 2.114831 -1.8267043 -1.8343897 4.893615 4.682195 -2.7488532 -5.0211644 1.7389379 0.17790431 -3.0134037 0.66290134 2.7400646 1.0315948 -3.042758 1.5299137 1.2622776 2.692581 2.471454 6.065418 0.48380214 -1.3864398 -0.45613146 0.46526098 2.6450324 1.12801 1.3298079 0.9207582 -1.6877346 0.43450156 1.7640327 3.4270346 -0.7602244 -1.1990279 1.8583529 -1.0299387 2.0766487 1.1744113 -1.7630386 -0.07754486 -0.60861874 -2.6803026 1.172615 -0.57070154 -0.28965935 -1.1789279 2.3138235 0.05625976 -0.38190374 2.8277142 -2.7026184 2.3111522 -5.563271 1.4554416 -1.331778 1.6126027 -1.9912838 1.8201886 0.7663164 1.3452519 -2.1968064 -2.554297 3.054636 0.08928105 2.3406944 -2.0591147 -1.8993496 -2.2249236 0.10739116 2.229509 0.752173 -1.625388 0.9330888 0.8618685 -0.5921677 0.49663982 -2.6623788 1.1533293 2.4568474 0.6819233 -0.06633141 1.3609424 -0.22296448 -1.2206719 2.454746 -1.6442637 -0.29035267 -0.39606714 0.29404187 -3.2804205 -1.0811346 -0.33801925 0.36104703 3.671261 1.0976571 1.2880232 2.5972447 -0.9694093 -1.5733864 -1.6366044 2.0022907 3.1937296 1.7850531 0.80593836 0.83136356 0.9196758 0.5179486 -1.0844033 -5.081623 3.0661614 -1.7797141 -0.49533248 3.0374215 -0.33295062 -0.24054581 -0.5112828 3.0731099 1.4749542 5.438617 1.8490257 2.7915978 -1.7890924 -1.5769169 -4.939734 -0.096445434 1.1092592 1.7896677 1.5626659	(S)-citronellate is a monounsaturated fatty acid anion that is the conjugate base of (S)-citronellic acid, arising from the deprotonation of the carboxy group. It is a monounsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (S)-citronellic acid.
91666428	8.651044 15.890839 6.4976845 -19.566095 6.0253916 -13.848844 -8.141875 16.853062 -13.800757 11.852877 18.236477 -19.816792 6.712199 -8.793794 -3.3947015 -12.505077 0.5494007 17.311502 -27.210772 0.19947478 -14.104441 -9.887996 -0.15799049 -35.251724 -9.403738 20.20356 2.5249085 25.858894 -17.71774 -16.92322 1.7649446 -13.550257 -3.9099195 16.840874 22.391949 16.328423 -11.246928 38.838047 -5.5700464 18.490295 -6.5165997 -23.232538 -3.4479022 -9.534286 -29.363358 0.8950726 -5.168045 8.828964 -3.47852 16.46651 22.152645 10.60625 17.32312 15.909666 14.262475 -21.512672 3.3336782 -3.9145646 -0.1037447 -10.765635 -4.157632 -28.369532 3.87189 35.29944 15.257861 2.1843789 0.003754586 -5.2087326 13.628517 -5.995211 0.54914075 -3.0935326 -15.97616 16.995779 -5.831843 3.1002605 -6.552767 17.842566 5.6595583 5.213009 -18.725616 -5.1327457 0.73431516 19.343683 5.115748 -0.53889066 9.332496 9.524804 34.515743 -19.284163 6.657477 17.262028 18.63983 -2.6488667 -0.5723914 -3.9051385 8.217966 -2.932849 16.824644 19.30586 15.97547 14.064403 -14.691467 -2.1278605 -25.356714 13.347211 5.639612 0.4050302 10.76134 27.947136 -14.647943 12.957772 -25.232533 -4.212738 3.8832273 0.4182531 -7.8118315 10.594988 16.472668 25.645277 33.720684 8.4219265 -17.224674 -1.4431204 13.757129 -44.495113 23.471315 31.722591 2.47253 23.225342 32.77726 -19.478016 -12.522503 14.329123 22.487616 -7.9879265 12.572796 8.424605 38.465096 3.4036558 -16.973543 2.4481971 0.41021273 14.15523 31.052975 -43.831993 -12.633429 32.661907 -26.048754 3.9488494 9.196439 0.15341495 -20.726257 7.755005 -14.895297 10.775793 17.475397 31.09167 43.317844 -5.473629 -31.350454 6.621867 -18.291933 -19.99135 23.0747 0.7233763 17.69756 27.130407 -16.925516 19.954134 13.050127 24.55966 -3.108822 3.5060062 -7.1533957 -2.988641 39.67766 14.196307 -31.852514 -33.396187 3.9914134 4.2615967 -13.003692 4.216028 21.102125 13.726983 -5.0135007 1.27142 13.843098 22.918676 6.327214 37.528378 -5.7291536 -2.8673275 -1.3409706 4.7996383 6.3268642 18.310345 12.438012 4.9857717 -20.777899 -3.1690884 11.386876 11.436063 5.4422784 -19.232807 2.5630822 0.51917416 1.7361856 4.577329 -12.883941 -1.6954998 14.79573 -26.229872 1.6940284 -2.6937435 -17.717169 -5.4326878 27.123407 -8.646942 -10.357338 18.880419 -16.744942 14.31106 -50.279663 6.522238 -15.458295 1.8317373 -16.776114 18.231789 2.7633216 7.309947 -15.939823 -15.451985 3.0279515 2.80743 33.96409 -1.2969218 -13.430464 -0.024027236 -1.5760691 -6.1635456 9.561284 -8.407425 9.141053 8.604904 5.940181 -7.2877545 -10.18171 23.705112 18.75844 -2.9669218 -2.090459 3.4320333 4.310618 -8.009773 18.690535 -22.409842 -18.717287 -12.615286 6.117148 -17.087633 -3.2191358 -12.785743 18.02031 -1.069291 3.4648607 -15.581272 21.609245 -10.884342 -14.82424 -8.926997 6.8554254 4.7241144 4.41004 33.073322 -12.065043 -14.652236 20.218956 -10.991021 -13.348348 -1.3909004 -10.97259 -6.3700914 24.549007 11.713272 5.9355264 -6.8064003 18.518282 14.505637 23.754898 5.217361 16.61985 -1.1539034 12.549636 -18.224401 13.821911 1.0308878 10.99991 14.95417	N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
70678954	-6.8346705 17.686317 10.60265 -1.590078 1.7650094 -49.342068 5.7217407 -1.0185518 29.900225 11.05282 -1.1160227 -12.702783 -23.886446 16.078247 13.004313 -7.8033195 13.169021 -21.80843 -58.712936 28.248182 -14.126153 -36.333508 -27.965178 -12.58639 -22.024055 5.3622255 6.620454 15.1491785 3.7364905 -14.299363 6.063989 -4.7608113 7.6239104 21.696009 41.845745 -0.21701744 -13.192272 25.382214 6.2441125 0.15862346 -27.3932 9.763245 -5.042482 2.9632006 -7.413737 0.5536209 -2.571602 18.457363 -2.8436055 52.159233 17.699251 -7.9375663 25.158043 4.1404963 37.597176 0.07890098 -9.818625 24.17445 -9.662431 -6.092026 10.795655 -18.28061 2.4253836 13.508354 -15.191536 -0.5390234 10.926755 10.006175 -2.2331505 -18.799013 1.7964932 11.711416 -24.628284 10.82122 0.06721371 -16.730923 -41.987747 27.894358 -2.3510435 5.547459 -22.429623 -17.87967 -13.636009 7.0074944 13.89646 -5.2966695 22.891068 7.1063037 19.840618 -8.429699 -2.5879788 -0.5951347 -1.2936032 8.450798 -4.3207808 -13.079179 21.11376 7.730344 -0.120352015 -8.980174 24.017971 -1.6600513 -34.339775 -1.3272974 22.309345 10.455915 -2.9017172 4.1258516 4.6357584 12.154914 -18.090166 15.904003 10.327965 -5.3741503 36.271183 -23.867647 -11.235989 12.877982 25.457909 20.540483 23.55444 8.786379 -29.071194 -8.858407 16.568182 -48.310078 39.832977 19.843594 -30.433117 19.892864 -0.06186497 10.609084 -30.433271 41.288467 52.441505 11.456003 12.993214 -8.724728 38.624416 33.813633 -21.336178 -0.28430828 10.00254 11.276329 55.109997 -19.083986 -19.351622 40.404823 -31.602726 5.868662 22.145145 10.61781 -23.81667 9.671024 0.15683942 14.63369 45.838684 25.50996 49.21549 -10.358045 -45.64438 2.0795279 -22.049314 -1.4586157 14.963391 -6.6468706 69.61683 18.639988 -27.274792 -0.16940746 19.406471 27.530647 20.928396 -6.4601355 -8.265395 1.4102795 32.58071 31.530441 -7.672518 -5.110339 -26.742794 6.0714087 -24.102182 0.68228155 2.7496095 -9.285039 8.066841 -20.590952 9.056758 -2.3906302 16.329916 13.137518 5.8326354 17.172926 1.6168797 18.850368 4.433108 2.423145 5.261644 6.1565466 2.6715798 -3.8970282 13.683142 33.522964 13.510093 -2.7357404 -6.0369673 1.7231941 -1.2126176 20.49596 4.9775 -6.5281177 -19.135714 -10.149503 -13.05188 20.712048 -5.8427014 0.5091799 12.4682255 -15.43165 -6.0262904 -2.3240113 -1.5966723 24.11048 -10.281467 -24.057749 -23.976173 8.112593 11.391881 12.5929 0.06793855 6.4050856 6.851104 4.000761 -5.922083 3.5426538 27.125278 -2.2773051 -34.82538 -15.196682 -7.965151 -3.3118837 -0.84631044 -6.3872795 20.827282 6.4192295 3.8714333 -17.621311 -6.794616 -4.6539083 8.551265 8.21813 -16.328024 13.566721 16.554165 20.548141 -0.005171597 -36.71922 -16.338572 9.226801 -17.674316 -16.9459 6.9425073 -3.2138333 5.1707172 -10.869757 17.62115 14.27346 25.213703 -5.6080413 2.9122415 1.8232902 3.0126612 2.515561 38.44276 35.323433 -3.8953004 -17.15048 18.347813 16.321455 1.4385157 -7.1969976 5.485927 0.5470091 25.040812 -22.599934 -14.622013 -9.748303 30.466238 8.596762 12.657963 -14.511438 43.062443 -3.612365 11.587226 -37.082283 -6.186762 -9.259817 21.179 9.625616	Beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Glcp is an amino hexasaccharide consisting of N-acetyl-alpha-D-galactosamine, alpha-D-galactose, beta-D-galactose, N-acetyl-alpha-D-glucosamine, beta-D-galactose, and beta-D-glucose residues joined in sequence with (1->3)-, (1->4)-, (1->4)-, (1->3)- and (1->4)-linkages, respectively. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
56833963	-1.0284094 10.150523 -0.3267987 -0.47057116 -3.1127582 -18.250645 -4.056029 -0.66731536 12.257967 8.008234 2.310419 -8.9886055 -8.907683 16.430094 5.9068265 0.2298616 13.562513 -6.497441 -28.301489 10.709873 -4.897225 -21.971504 -11.255031 -3.2107306 -11.83647 4.729383 2.1561623 13.483359 2.6462178 -9.820009 2.4488993 -2.854766 2.7544456 12.25248 19.512604 1.5046046 -3.8128805 9.4208355 -2.8370912 -1.4671822 -11.954446 4.7062187 6.231413 -2.3719254 -4.714679 -4.6083484 0.5827978 4.570061 -0.21615951 19.71633 10.266342 -6.316187 12.08229 -0.27667993 13.512612 4.480125 -5.318241 8.00765 -2.7601438 -1.3615986 8.494369 -9.510062 -3.6336057 11.105053 -6.386743 -4.3625803 6.426281 11.144132 -0.11941835 -9.777966 -3.0431616 4.9658494 -12.243343 3.472499 4.6937246 -6.3477983 -14.286156 16.740217 2.0106933 5.98028 -5.6297717 -6.767734 -0.79632103 6.3046317 2.5508797 -3.9636002 10.552731 -2.0371845 12.688723 -6.878878 1.5314697 -0.658136 0.09778156 1.2206806 -3.862516 0.011425525 9.077334 7.0680676 -3.2105079 -7.3901854 5.820789 -7.043985 -16.652443 -0.4493654 15.361608 5.878295 -1.2802079 -3.099043 -0.27825516 6.5748277 -11.282146 5.6028013 4.3133817 -4.831192 17.402708 -10.6291485 -3.4665172 2.2600565 12.0982275 9.685429 9.973656 1.9995269 -12.829059 -5.2419357 9.93529 -22.537006 18.34833 7.3911 -12.460996 12.428936 2.596384 5.79341 -12.153201 11.203064 24.74592 7.2345467 8.336993 -0.16464904 14.811684 17.590504 -7.5541167 -0.47295183 0.2919511 3.5039399 19.334358 -6.8805995 -10.072425 13.062844 -14.164074 -0.49612027 8.483718 0.37654766 -17.199673 4.132209 0.9773984 2.8588588 19.638678 8.497233 17.02401 -9.07367 -16.95315 3.8098807 -7.7838054 -3.329603 -0.43453312 -1.3837124 28.658623 8.782277 -14.631691 -4.3945556 7.110686 12.520998 7.7618628 -0.66359925 -4.498691 -2.0424802 8.939652 13.789536 -1.2959353 4.386075 -10.157984 3.4262354 -14.704793 -2.3324947 1.880385 -4.44245 -1.2672566 -3.3507905 5.234398 -0.13404602 8.448255 6.9088917 3.020256 2.7531219 2.9251463 6.4432416 6.3913627 0.5585559 2.3611944 4.5999956 0.89073056 -3.7986042 5.3319983 15.673606 5.3833833 1.9044063 1.8595207 -3.0546205 3.6326628 8.586084 4.13368 0.86289096 -6.672744 -8.57482 -3.8892498 7.6026807 -2.0129285 1.7651216 3.5044503 -6.6472535 0.402615 -9.842238 -2.9493096 8.623059 -3.9145288 -14.5471325 -7.589269 1.4356947 5.4284706 1.9075985 4.9334073 3.738097 5.4956436 0.5106485 -2.842487 1.5830594 11.921085 -0.33947825 -10.397247 -9.798901 -7.943636 -3.6681032 -7.8232346 1.189737 4.756148 -1.7667425 0.039768346 -2.5522861 -3.6825955 -7.740989 5.3705196 4.3100815 -9.465445 6.084618 6.493975 11.478981 4.180777 -12.840303 -5.9686956 4.0742903 -9.457144 -4.5079365 -0.86530006 1.2273401 -2.018982 -5.134588 7.71747 0.9531499 6.2426553 -0.7521367 1.0794331 -0.8034187 -1.1585095 5.0660515 14.856006 10.669114 -0.27822173 -2.545271 5.090544 1.3249408 -6.7941446 -5.223568 1.3187264 2.7529688 8.631165 -10.404705 -11.112349 -3.023108 14.405125 5.145939 1.4431635 -6.0919113 23.484007 1.8126407 0.08521737 -19.166927 4.414686 -5.5246444 5.9490323 9.189841	Yadanziolide U is a quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12 and 15, oxo groups at positions 2 and 16 and a beta-D-glucopyranosyloxy residue at position 21. It has been isolated from he ethanol extract of the stem of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, an enone, an organic heterotetracyclic compound, a tetrol, a quassinoid, a terpene glycoside, a monosaccharide derivative, a beta-D-glucoside and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane.
1239842	0.48107728 3.7791736 -0.3079205 -3.5700498 -1.1841208 -6.7732387 -4.3417754 0.5501207 -2.487146 2.2887685 7.6455283 -4.44292 3.1359072 3.8284504 2.5968852 -1.9447541 1.9843577 -0.48941088 -6.853931 3.8439553 -1.5184367 -2.62159 0.027509183 -5.3102407 -2.125573 -2.554665 1.7158395 7.279319 -1.9917089 -3.7352424 -0.097633034 -1.6416152 0.59917647 2.630047 2.6837676 2.9486094 1.2818404 2.909926 2.1733084 0.82881975 -0.4180573 4.0894184 0.3704338 -4.116974 0.086321294 -2.3497276 2.9353588 -1.8914125 0.012424424 1.9542719 5.7378683 -0.032431483 0.45122653 2.3364086 0.33341673 -0.8266421 -2.005469 -2.0021276 -1.3329382 -0.80534047 -1.520921 0.7148424 -1.2698005 2.5899992 -2.0623927 2.5067925 0.99860686 -1.2099953 2.062171 -0.23368771 1.7352977 2.0819423 -3.5110915 1.4032542 -2.5295186 -1.9021454 -7.3019657 5.1141486 3.864076 5.605944 -0.9511286 -2.9981093 -0.69196147 1.2955853 0.90114105 -2.0671644 -2.6232421 -1.8085104 5.1479836 -1.6871941 -1.525188 -2.6447747 1.2889872 2.4973226 0.18338245 -0.8559532 2.8667111 -1.2526011 -3.1308198 -0.87943876 1.0105536 -2.9288323 -3.4146338 -1.9121131 -0.014358178 2.3814392 -0.28671452 -6.202466 1.3537626 2.453059 -1.2817888 -3.056877 -5.2419925 -2.1843145 4.027645 -1.2229624 1.613223 3.65975 0.86614275 2.92729 1.9785426 -1.5053489 0.10775497 -1.7644387 4.594138 -6.92369 4.6428003 4.424786 -0.72838914 2.2853892 2.7148032 -0.34177807 -6.396375 2.6931794 3.5284712 2.5406084 -1.2189915 -2.0911264 4.0039344 4.700669 -1.0922409 0.4972982 -1.6833767 1.3750503 6.7462635 -7.911179 -1.6920142 2.1404202 -2.774329 0.7598915 2.7908359 -1.6061498 -6.7289624 2.1164584 0.79480875 0.42022452 0.88399136 1.0171475 4.2325625 -4.9442782 -4.4543705 0.78684634 -0.10723144 -2.9696977 4.2372313 -1.5405414 6.447236 6.1158376 -5.065041 -0.80172664 1.5729113 4.430525 2.4632154 2.5063782 0.54621476 -1.826074 4.689297 1.867237 -3.6840768 -1.2018702 4.06069 -0.8176196 -5.4831676 -0.8512626 1.0594554 -0.43370003 -6.4256544 1.3777505 -1.7510651 0.057462703 4.3733387 0.6603876 2.3870645 -1.3223562 -0.35973123 -0.22850001 6.391898 0.13468531 0.9545786 0.9804131 -0.88298965 -3.0845792 1.2198286 2.9175897 0.13680546 -0.37199017 1.0910742 -0.4122451 4.4965687 1.6738784 -1.756501 2.3367283 2.0301037 -1.641577 3.2510834 1.7721156 -1.9497486 0.0049659014 1.1951622 -0.4021928 1.6572919 -0.88951993 -6.378529 0.10771245 -4.0945883 2.050891 2.6348577 1.2480608 0.05262619 -0.06963831 3.2462385 6.913085 -0.22088602 -3.074882 -1.6557633 0.2546352 -1.0867256 -1.2783484 -2.8541014 -1.5993503 0.095751725 -0.051149964 -0.07424106 -0.7093123 -0.9829033 -0.99068797 0.5646159 0.7496622 -3.2717957 1.2909939 0.7630637 3.1932466 1.0841285 -0.94731706 -2.0912673 -0.26371244 1.8236909 -1.779515 0.16932021 -3.3332734 -0.21237606 -3.52285 -3.6454017 -0.056334794 -3.9761267 1.495189 -0.13071781 1.1133091 1.1791377 0.4805581 0.17855836 -3.059912 1.5260376 5.693652 3.367485 -1.8163824 1.1815537 2.917889 1.4536252 0.1511119 -7.3834653 -1.768288 -3.6556675 3.97496 1.8460081 -1.0621763 4.351167 -1.2573407 2.9463885 1.0644698 2.800862 1.3020402 4.149618 -1.8877289 0.8999816 -4.2237625 0.28266227 -0.0012552738 1.4910663 4.1991987	Methyl p-coumarate acetate is a phenyl acetate obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid. It is a cinnamate ester and a member of phenyl acetates. It derives from a trans-4-coumaric acid.
5282745	1.9169602 3.1167164 0.76012546 -4.9428086 0.38277322 -2.9736185 -2.254574 3.7717557 -4.7414656 3.528362 4.345762 -5.7437663 2.0522428 -1.4210894 -0.7204124 -3.47772 0.98644453 4.196201 -7.0109925 -0.07949014 -2.5427465 -2.3413105 0.47354358 -9.283932 -1.9503063 5.0446696 0.69690245 7.075661 -4.3881454 -4.746209 0.027897507 -3.519857 -0.32816896 4.9445877 5.89989 5.022384 -2.8540306 9.5934515 -1.0789961 5.5823956 -1.0239679 -6.0403867 -0.38175198 -1.6510675 -7.5676494 1.1783552 -1.3930773 2.149039 -0.88425225 4.114732 4.8240323 3.1306252 4.8188877 5.038665 2.3738525 -5.012521 0.3764045 -0.9333761 0.96638256 -2.9875062 -0.5243001 -7.8525147 0.39656705 9.581491 3.6170855 0.62313455 -0.049060814 -1.0364194 3.2189045 -2.9385502 1.2267139 -1.1170124 -3.6241088 3.2370157 -1.2657208 0.39051324 -1.0553699 4.7035933 1.976829 0.84837687 -4.2731943 -1.1563699 0.75332123 6.2217455 1.2804639 -0.528722 0.75140876 1.6911885 8.258736 -5.1221557 1.6880548 4.712847 5.231786 -0.9078845 0.15743425 -0.9030181 0.63518304 -0.16485964 3.429138 4.3345914 3.206831 2.4796958 -4.1874123 -0.85305727 -6.2145 4.525662 0.44508225 0.81488174 3.0338438 6.103683 -3.3818142 3.7252908 -7.0002937 -2.3036768 -0.4679924 -0.25390688 -1.6230156 3.9099827 4.1858025 7.3994217 8.510131 2.3424764 -2.385778 -0.31540197 3.3969443 -11.298499 5.119909 8.208334 -0.6961608 5.2679896 8.265698 -5.3981533 -3.1488328 2.349076 5.2661953 -2.308976 3.061054 1.8877039 10.513933 0.9508989 -4.584387 1.1181202 0.63052166 3.8316362 7.4436016 -11.807831 -4.2475653 7.416739 -6.541621 0.82017946 0.8435193 -1.0437202 -6.5905905 2.4263074 -2.9870694 2.2421088 3.7069883 7.3407736 11.145486 -1.171157 -8.711118 2.6527197 -3.3769367 -5.0708265 5.627222 0.2106741 3.951395 7.4186115 -3.6913314 5.1646194 2.8029616 5.9833193 -0.3888215 1.6688731 -1.6586757 0.21401578 9.91052 3.494061 -8.092622 -7.858529 1.2111046 0.7949156 -3.692951 1.1650627 6.029904 3.576837 -2.6034074 -0.108372614 3.490451 6.325594 1.9344068 9.345396 -1.4095746 -1.114261 0.05144162 2.0761068 2.4738872 4.792418 4.40841 1.2457346 -4.4262033 0.17887509 2.2644086 2.3996356 0.618822 -5.394161 0.9127385 -0.5912692 1.0525904 0.23946038 -3.1896522 0.9778371 4.2073245 -7.6407547 2.5051606 -2.4614692 -4.3345213 -2.9644623 6.525737 -2.9037905 -2.8860803 5.8930817 -4.6724033 4.3271074 -13.208621 2.357956 -4.120406 0.58979666 -4.612002 4.7720113 1.0401875 1.1010003 -3.4008632 -3.498663 0.6658456 0.6492643 8.107674 -0.55222094 -3.972422 -0.95659596 -1.5368425 -1.8555969 1.793566 -1.0673825 1.4459511 2.0292532 1.4219553 -1.3017377 -3.7116876 6.3390684 5.5717416 -0.9091621 -1.6018203 1.7917483 1.6366371 -2.8249645 6.092605 -4.714649 -5.4638367 -4.0521493 1.7249644 -4.64913 -1.8544695 -2.8602977 2.9453995 0.7857114 1.986423 -4.9395843 5.7284827 -2.4656842 -4.1137524 -2.590754 1.5742066 2.4745653 -0.51406276 8.362392 -2.8620071 -1.7478058 4.675734 -3.811376 -5.161911 1.1924939 -1.5447823 -1.7075456 5.929297 3.4363906 1.1528819 -1.6520307 5.390245 4.9851704 6.178736 1.2062498 4.277083 -0.4909597 2.500869 -4.2734175 4.0331087 0.13221416 3.023169 3.645245	Palmitelaidic acid is a straight-chain, monounsaturated, 16-carbon fatty acid with a trans-double bond at position C-9; the trans-isomer of palmitoleic acid and predominant trans-16:1 isomer in cheeses from goat and ewe milk. Major dietary sources are partly hydrogenated vegetable oils. It is a monounsaturated fatty acid and a long-chain fatty acid.
46173952	-0.026592433 14.136105 -0.1833765 3.5737813 2.4501016 -27.090313 -2.7863529 -0.6578943 12.33046 7.201503 -1.6682373 -8.525893 -14.994625 10.588978 4.247376 -1.5606875 8.11775 -9.960121 -36.33959 17.108786 -8.2719965 -20.096252 -15.894131 -5.4949965 -14.872914 7.913262 0.12342876 9.469427 1.9893067 -6.6935363 3.3424244 -0.94965744 5.41533 15.424197 27.751839 -3.6918528 -10.798952 13.590179 0.19671072 -1.0419855 -16.637442 4.604685 -1.2571378 3.6826177 -6.2670226 -0.6878324 -3.7103226 8.167222 -3.2536867 27.204296 7.906525 -6.1430955 12.518666 0.17515749 18.429544 2.241084 -7.2266293 11.911077 -7.5040317 -5.6842055 3.678835 -8.7786255 1.9766494 12.165911 -9.778894 -1.0325595 5.300572 9.761377 -2.6773868 -9.990955 1.8641416 10.098068 -15.567614 4.2794843 1.2279742 -9.336909 -22.001137 18.495039 1.2096651 7.218714 -15.189853 -10.503046 -5.9323144 7.9570093 7.064957 -5.5830855 10.391641 1.5222273 13.261212 -7.186422 -1.2964858 -1.0576108 -3.712919 4.174327 -6.0762277 -7.3363338 8.727001 0.36027622 0.78555536 -4.6022973 16.800476 -1.2048101 -18.019545 0.86196154 16.541698 5.02589 1.1963321 0.41851303 1.0838386 6.423116 -10.22706 7.8646936 4.7871733 -1.7796885 23.816298 -14.79121 -3.0818453 7.2627125 15.045399 11.760219 11.707962 3.169311 -20.151388 -3.2921343 7.6371317 -27.527964 25.733807 9.382891 -19.530787 8.972821 3.663291 2.9121757 -14.714569 22.810617 31.487406 4.126717 8.736446 -4.50964 16.027824 17.393427 -7.3597283 -1.0514525 5.7733555 5.6425014 28.52012 -5.062963 -13.308824 26.453493 -18.5224 3.662343 14.119015 7.2715454 -7.783438 2.8276868 -2.568314 10.52866 28.022072 12.951045 22.864597 -6.680298 -23.5532 0.32975692 -11.691419 1.0127013 6.9107213 -4.775726 38.819374 10.4951 -12.486922 -3.8341825 8.805565 13.611442 11.162424 -5.9262724 -2.1813986 1.7890494 14.326095 13.345493 -3.4687834 -3.7229257 -16.690697 3.574871 -13.4573 -4.670095 5.1224036 -4.144845 6.9620132 -16.998917 8.675104 -2.4879003 8.476488 7.0740633 3.3648715 8.541284 -1.3802651 12.582283 1.0105054 1.149989 3.6302624 3.1108596 0.75345314 -4.854519 9.063622 15.686238 11.500781 -0.6392765 -4.4618325 1.6068809 -0.4629659 10.510466 2.328541 -1.664305 -10.264207 -6.0308657 -6.2131677 12.133921 1.0689012 -0.6671109 3.633975 -9.101687 -3.258223 -6.160924 1.6033717 13.877942 -7.0150366 -16.023233 -18.38186 -2.4005077 5.326187 8.2394 -0.49668825 4.124064 5.1464605 5.292648 -3.0675163 4.9115944 17.268356 -1.4901135 -15.56006 -8.449458 -6.452392 -4.835016 -0.7989534 0.44000328 8.693043 1.6960796 -0.04563278 -9.716853 -1.9557191 -3.6366096 4.1517043 2.745585 -9.11648 12.053225 10.423648 13.866117 0.13694723 -25.037392 -5.5861335 6.276782 -10.624941 -6.487458 1.8818778 -4.4362864 5.4604797 -7.5691547 13.049478 9.175989 13.246543 0.011940837 -1.1908091 1.7198808 0.54491746 -3.2103562 19.947266 16.805319 -0.111675754 -10.432095 9.039434 8.747737 3.3593514 -9.894448 3.8587124 0.67477894 11.372515 -15.086776 -9.039348 -4.045329 13.419844 3.5210474 4.4114676 -12.240174 23.492037 -0.725682 5.4201713 -19.760435 -0.83040404 -5.3194213 6.998592 4.143611	6'''-oxoneomycin C is an amino cyclitol glycoside derived from neomycin and consisting of neamine substituted at position 3 by a 3-O-(2-amino-2-deoxy-alpha-D-gluco-hexodialdo-1,5-pyranosyl)-beta-D-ribofuranosyl group. It derives from a neamine. It is a conjugate base of a 6'''-oxoneomycin C(5+).
3036780	-1.0640734 3.9384127 -2.41379 -1.3348073 1.8595988 -6.169262 -8.040193 1.5313191 -2.8018239 0.39892426 4.7120976 -5.3799186 -1.0361089 8.994821 3.8741279 0.5181318 3.468813 1.7955905 -6.6255903 5.114326 -4.0391827 -1.0262082 -2.0924299 -5.62218 0.0035611913 0.7120855 -1.8217014 8.11158 -0.01372005 -3.2440586 0.6698929 -2.6106803 4.897058 4.598117 1.5130758 1.6173208 3.0105119 2.0425835 -1.750927 -3.123589 -4.193418 1.5463561 4.6161084 -2.648682 0.31180403 -4.4884567 6.4711337 -5.154581 0.78064203 2.338138 4.526389 -2.2973838 4.122423 0.8416531 -1.6437919 1.3185557 -5.141919 -1.964227 -5.143873 0.34760362 -0.7666162 0.9600199 -3.4288275 3.790178 -0.57502574 -0.5993403 -1.2737505 2.0581918 -2.356957 1.6776371 0.06586003 2.5849972 0.8936313 0.23204434 -0.23011324 -2.91696 -4.75426 7.8551593 7.586974 5.358392 2.1644783 -2.740148 0.78560627 2.1698537 -1.237332 -3.7797928 2.072091 -4.230969 9.529244 -2.9180946 -0.7068865 -5.832257 -0.30935037 1.1473517 -1.1962277 2.6778107 -2.742424 1.1346638 -6.1809683 -0.30035827 0.050269943 -5.690938 -6.7238564 -1.2345568 5.1247373 2.5171893 -0.26690304 -4.3552613 -0.31294894 3.535719 -1.3382851 -3.6920502 -1.938596 -3.845012 8.159383 -6.9869795 2.8970113 2.5892112 2.6537135 5.838179 0.93803596 -0.853059 -3.3730001 0.62768775 8.253561 -6.9516215 5.812226 4.573862 -1.3599992 1.1539367 2.4490178 -0.4318798 -9.311965 3.5920684 7.721933 6.0346627 0.12349573 -3.2156215 0.86320627 4.816423 -1.4413764 0.35272008 1.7745749 2.3504725 7.364483 -4.1531568 -3.0130694 2.4667242 -6.2996745 1.7072893 6.1373353 -4.102547 -9.003452 1.064907 -0.3841734 -0.73625785 4.225614 -1.0236233 -0.09662987 -6.331174 -3.051683 -0.48948184 -5.82003 -2.2053697 1.1577564 -2.6037345 10.929207 4.468852 -3.9839032 -4.822519 -2.6255617 0.032381758 7.177633 -1.9356983 2.2562177 -4.595149 1.9777257 1.8664186 -5.4628234 2.5475693 5.027689 1.0947843 -6.14155 -3.1797216 4.3125343 -1.4923447 -5.990641 1.9129035 -2.0871072 1.3531668 7.480337 -3.0452006 -0.8398144 -1.3329384 -4.3145585 -1.0316269 3.1969595 -2.897801 0.2514802 2.2171783 5.134035 -8.044606 1.6707504 1.0365263 2.6003304 0.9024499 -0.39931512 -2.462265 3.2258105 2.0965748 -0.89545923 5.0543404 2.0258634 -0.21832153 4.5199795 3.0826235 -0.85260457 -0.06517991 -4.0924206 -2.355065 5.917358 -10.388131 -5.420943 -4.594129 -4.9176297 -1.4503231 3.497253 -6.0683637 1.5737146 -1.1917367 3.121129 6.021306 5.3785114 -0.47432667 -1.3618062 0.58476514 -1.9655577 1.9500397 -1.820729 -0.83122575 -1.1272123 -7.9472957 -5.508237 2.2689734 -2.980555 -2.485353 4.482209 1.0857271 -5.8266654 -0.9504373 2.534055 8.27528 4.0362267 0.033052847 -4.0326176 0.27257133 4.7767296 -4.160933 -0.48993847 -6.21799 -2.164753 -1.4193892 -5.648726 0.75125074 -8.953033 -2.5916815 -2.6226437 1.0813476 1.0056375 5.4044757 2.0290585 -5.678008 0.00047439337 9.22208 10.160964 -6.3771577 2.2667577 5.233553 -2.9696643 -2.1951845 -10.46956 -6.1634326 -4.517031 6.8769064 2.1835864 -3.0187314 1.3021412 -1.6506633 5.616444 0.71809816 -0.47756344 1.8797312 7.09217 -2.8155696 3.4203734 -3.0809424 2.8201365 -0.29011172 0.28163812 4.4910955	(R,R)-asenapine is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have R configuration. It is a conjugate base of a (R,R)-asenapine(1+). It is an enantiomer of a (S,S)-asenapine.
10747466	-5.480108 9.095101 -10.911518 1.9381651 -3.3826015 -11.711058 -7.4726706 2.878932 -1.0276709 6.5353537 1.7983359 -10.168273 -1.7449511 21.985474 2.5516648 0.012167569 12.3058405 3.8694746 -21.050459 7.312471 -11.506213 -10.839852 -6.223761 -8.236813 -4.259544 0.97241616 -2.4906292 16.681726 -3.6959307 -7.0030236 -1.6429418 -5.23227 6.605434 9.30132 10.4772215 3.03789 -0.018733807 0.6630138 -8.853941 -2.4657428 -1.2491045 4.6370144 3.2935555 -8.945544 -5.1696105 -10.321557 9.563966 -0.2502754 4.3707075 8.954002 9.061375 -5.1918216 9.146452 5.2909217 -1.9528345 1.5103527 -6.980499 -5.0091553 -8.166452 1.0761328 -2.285406 3.6778142 -3.640436 9.322301 -3.567599 -0.5200313 4.227427 11.023044 1.6211728 0.85362995 -1.4116585 5.8474307 -7.9221106 -3.1379845 3.71894 -9.377177 -12.134345 17.88649 14.940761 13.954751 0.23907894 -7.128497 5.2350397 8.748464 -1.1488949 -3.6216834 7.9351854 -7.493924 17.652908 -11.937462 -2.3222795 -5.9843707 -0.63648146 1.7291627 -7.665735 9.77366 -1.4090546 2.9696016 -3.84206 -2.9434462 -1.555546 -13.312452 -16.852869 -2.3408685 16.78627 4.8000703 0.53323466 -9.569347 -3.1638248 10.445176 -9.226674 -8.90971 -9.005785 -6.758985 17.282461 -10.331423 7.952739 -1.4473393 9.84583 12.794316 3.1488245 -0.47571677 -14.48034 -5.3232617 18.007011 -18.22893 19.385231 6.423511 -2.9856143 13.259919 11.97016 -4.614133 -18.888432 8.223777 23.85635 6.5243015 5.5680385 -1.6174917 6.9530673 17.413725 -4.8382854 -5.908006 -1.5989406 12.179082 16.828533 -1.7471191 -4.1993775 10.592837 -16.283287 0.181095 9.905569 -5.3032327 -32.61435 3.475547 -3.2287672 -8.036395 17.011133 2.209765 3.8114798 -16.939367 -6.63343 5.4433556 -15.976745 -6.2904615 3.8564858 -6.832109 21.483782 12.042624 -9.086563 -11.450677 -2.6700735 8.08799 11.743759 -4.0261817 1.1543955 -10.811912 4.693195 9.065486 -5.2702312 8.899005 6.3382883 -0.73575306 -10.414011 -7.8107433 10.148373 -12.265744 -9.418436 8.770983 4.235199 -1.0950246 13.768911 4.0678935 3.2464995 -2.535313 -7.8454046 2.4499989 7.1701922 -2.5430102 -2.1592677 3.3314297 3.7184594 -18.970736 8.235436 10.970203 3.8221507 5.6524696 0.5940802 -8.820394 6.092966 3.383182 4.2548776 9.664206 4.7495527 -1.4240818 9.08527 6.2495985 3.0691602 1.0601282 -7.9890237 -4.5163703 7.308128 -20.627007 -7.329832 -3.5837636 -16.188879 -7.6939297 3.9065094 -8.947098 -0.2086969 -7.0118036 4.377078 7.975323 9.8697 -1.4707744 -4.201715 -1.8782982 3.3110244 0.1360852 1.4646858 -5.7882757 0.7250306 -13.959978 -10.020758 1.0167171 -0.78754336 -6.205995 6.636866 1.4479123 -2.1771271 -2.433934 13.448771 12.386152 -0.96825886 5.8266883 -6.862596 5.32069 12.441573 -14.355084 0.427117 -6.600844 -6.6127663 -5.0536532 -17.467365 0.035485007 -19.24907 -0.19914702 -0.6431024 0.5663005 7.1453586 8.486696 4.2956805 -9.64923 -1.6884075 15.554294 13.706051 -9.798576 4.959662 7.50029 -4.0169573 -9.233629 -24.86876 -12.598172 -11.3374195 12.952935 6.947705 -13.360956 -4.3877535 -1.3089154 19.138676 2.3904262 -3.03345 -5.5050745 21.841093 -4.882884 0.00690965 -12.116525 7.347344 -4.3551817 -0.9705014 8.27772	Jaspamide B is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide and an organobromine compound.
53297445	-1.0665317 6.2923336 -1.0904726 -3.3676167 -4.4215794 -7.3018303 -4.9077563 0.9171426 0.4225427 1.2978551 8.144846 -8.76318 -1.2443476 12.945366 3.7145603 -0.6931913 6.7071915 -0.30906293 -14.361639 6.5825434 -4.952955 -6.5538874 -1.7794837 -4.9490037 -1.0591652 -0.17622796 -0.39757332 9.734533 -1.2688333 -3.9668047 0.88446784 -3.453686 2.623907 5.7293243 5.8813396 4.801703 -1.0378734 3.9908266 0.0748545 -1.8459892 -1.581606 -0.3587436 -0.71439004 -7.4721346 0.8650576 -2.4873097 6.053272 -1.784831 0.8744507 8.074344 6.0614996 -0.57646936 3.4318442 4.8784056 -0.20530981 2.5463324 -2.9969866 -2.4314058 -3.7554321 -3.072756 -2.6926613 -3.703264 -0.63780475 4.697253 -1.3721776 -0.6825043 4.3206143 4.2963896 -0.48058897 2.8538332 2.3243725 0.83281934 -0.51357967 -0.9879352 -1.8759288 -3.783374 -6.260527 12.322072 7.5363183 7.5716043 -3.4395978 -5.96313 0.10998839 2.935086 3.1685941 -2.8936634 0.29947177 -2.1008315 13.426042 -4.116119 -0.66547984 -5.2076983 -1.4446707 -0.77456695 1.8523244 5.5792155 0.876713 1.6213831 -2.9803512 -0.07872011 2.0880303 -8.23597 -8.475816 -4.390788 4.0512276 0.44575906 -1.5440716 -0.44906807 1.3318135 -0.3035323 -5.3237324 -1.9127879 -2.6163201 -1.4855748 8.293928 -4.329169 -2.3285396 -1.0219913 4.93899 7.7135024 5.233644 2.5247314 -7.353925 -2.3100119 6.192232 -7.6281047 7.2599564 6.9106455 -5.5197697 4.437449 4.3327384 2.574263 -9.704457 3.2071419 13.121135 4.08925 -0.10877283 -0.6053801 8.309638 8.73681 -5.477774 -2.3102221 -1.6082394 7.3795514 9.33892 -6.3214526 -3.3321252 4.018458 -5.571451 0.5492094 4.9097614 -1.241487 -15.204382 3.4224324 -2.6263146 1.3666993 7.8269863 3.3494613 2.347091 -6.7236104 -5.071425 1.5735794 -3.079432 -4.9103956 6.152208 -4.135174 10.608246 3.722726 -2.5971823 -0.95455164 -0.6020359 5.08746 5.060664 -3.180102 -1.8014294 -0.03985694 5.59137 4.8354645 -3.1618247 0.7864968 1.8985983 -2.47123 -8.248389 -0.88649243 3.1695113 -2.5356808 -2.7058532 4.3455973 2.6589675 2.7504864 3.7472873 3.2797017 1.9227023 -0.35906538 -4.1469636 1.0655426 4.6484976 -1.9215499 -1.279882 -1.4576182 2.8316543 -4.294368 4.158681 4.9807487 2.0486755 0.72349256 -1.9145714 -2.7213242 3.0167794 2.503106 -0.26098022 4.5115 -0.11367679 -0.7190597 2.5210824 1.6426381 -0.46249396 4.366823 0.88185644 -1.6829715 2.1065574 -5.842944 -2.6489463 2.3361075 -6.542063 -2.9938183 4.8304214 -1.8589371 0.20196903 -3.475139 4.662099 5.7511516 2.6480248 -1.2392352 -1.1713972 -2.0310984 0.24832842 1.6136614 -2.0773602 -4.0950017 -0.53597856 -7.773213 -5.269606 -1.3584478 4.029039 -0.21611562 2.3409886 0.44405776 -2.111523 0.84006023 3.1771517 4.997983 4.6711884 1.4041591 -1.9527762 -2.9142118 4.085959 -6.6542535 0.9217044 -3.584654 -1.4477682 -5.685809 -2.9148638 4.2192693 -5.9580336 0.23022771 0.7581713 -0.02587704 3.3555803 2.3663502 4.1113625 -2.4803793 -1.7842864 8.361721 10.487363 2.215171 3.4665534 1.2422433 1.713505 -2.9603465 -10.932849 -4.339522 -5.6370277 5.267034 8.215354 -6.238744 -0.3384561 1.0161542 9.450211 2.4728293 1.4315388 -0.3363089 10.106536 -4.55009 1.7946953 -7.272797 0.4596703 -2.3451006 2.570167 5.9515715	Aflatoxin B1 triol is an organic heterotricyclic compound obtained by oxidative cleavage of the furofuran ring system of aflatoxin B1. It has a role as a xenobiotic metabolite. It is a triol, an organic heterotricyclic compound, an aromatic ether, an aromatic ketone and a member of phenols. It derives from an aflatoxin B1.
135416992	-3.006403 7.4860377 -9.6438465 -2.7274761 1.931946 -18.23799 -15.666001 5.2679734 -7.586999 11.79245 16.414667 -18.709888 -0.22925434 11.237575 11.709103 -3.6423793 3.0205817 -2.4284704 -24.91446 7.614826 -12.818594 -5.557883 2.6155674 -8.688512 0.7499347 -5.265155 -2.2123609 10.62477 -10.740556 -11.0397215 -8.503465 -1.197207 3.1118689 7.326674 -3.8853843 9.930514 -2.417951 5.867068 2.149574 0.9081511 -5.8565416 1.526002 -2.0886812 -1.107016 -3.6532538 -1.4108324 18.531843 -11.807769 -8.952665 7.858485 12.277551 2.8253016 7.9372654 8.370602 -0.4952168 1.6163882 -13.560378 -4.799116 -11.855415 -2.6970348 7.4457884 -1.4053758 -0.764875 -3.6718187 -5.56393 5.032575 4.597996 7.295632 -3.1449811 6.657003 6.7859125 -4.4563603 -4.5752716 2.5441368 -6.54789 -8.918047 -10.355629 10.36723 21.024004 17.505035 4.744498 -14.103014 -6.25409 5.1724687 -4.0871396 -3.6626582 -2.8426156 1.8488451 13.149068 0.11836785 0.12763639 -9.285341 -8.5756035 2.994057 1.1212492 5.497398 11.31841 -8.334351 -9.918847 4.6951594 -9.995037 -2.236587 -13.091424 -0.7016737 8.07874 -2.438629 1.2043185 -10.612822 7.299273 0.22190455 -20.509806 0.69968843 -5.6680746 -4.74369 12.231297 -2.4890127 4.4918685 -0.44500148 -1.7813635 15.420894 8.566699 -6.610628 -11.546094 -13.148286 16.544647 -4.232543 9.473439 10.377733 1.0161513 6.686766 5.9154425 -3.7553816 -8.282857 5.02872 3.773415 -0.2177446 0.30717507 -18.506927 2.8591213 9.416622 -7.43811 -4.469621 -0.50047004 4.102788 23.8122 -3.5301843 -6.6289825 8.495639 -10.458412 -2.0038726 18.710917 -13.466317 -13.29246 -4.7835507 -1.8407092 2.0254548 8.089704 -0.44337848 -0.9070618 -5.3607044 -1.3100438 -0.9585898 -11.145478 1.6352233 14.010527 -7.7265162 17.286158 5.9080167 -8.137717 -12.166506 5.384864 0.7703548 13.510719 -4.3051896 7.6457634 -0.30175725 16.902431 3.8869977 -10.4539795 -1.678307 10.301582 5.0962896 -9.527874 -7.5968475 5.4713864 5.1879845 -12.331707 7.369539 0.51120496 -0.74428296 17.028364 2.9006643 3.6188812 -0.15237494 -18.007118 -5.347203 7.603568 -0.6695709 -3.8113322 -7.5707483 -3.861291 -26.622559 8.823723 8.446794 4.9875216 4.5057216 2.1159554 -3.8666031 16.35994 9.909866 -11.354276 17.959225 1.4583751 8.583058 8.608402 1.6915752 0.040205695 6.0052824 -5.6790304 -7.455606 -1.0034385 -19.348326 -9.964668 -5.0415096 -9.488254 -2.627718 19.365929 -8.213663 7.266831 -8.526841 5.020393 20.914951 1.8711247 1.6257522 -4.865575 3.3057272 -6.760986 0.11083534 3.204348 -3.4491549 4.8638806 -15.359183 -5.4726896 3.2396586 -2.7792928 -2.4315815 15.267297 -3.2175136 -3.8196921 9.373769 -1.3357139 13.471208 11.593429 -2.2364566 -14.742784 -0.14930305 4.535251 -10.335897 4.8116016 -11.081006 4.433876 -9.852776 -4.201167 7.721981 -12.267818 -3.3376632 -5.260104 9.121873 0.963361 13.090756 4.2261543 -3.568301 3.5395627 24.121157 20.562803 -9.98899 11.264664 9.144873 7.994833 -1.9436984 -16.179798 -17.395927 -10.159406 11.51078 17.158484 -12.355737 15.218946 -2.3568718 8.925749 0.5622217 8.940341 -1.1110852 13.230452 -5.541912 5.825786 -4.7633147 0.99490917 5.7193947 8.524024 5.8207307	4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonate is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfonic acid groups of Amido Black 10B (acid form). It has a role as a histological dye. It is a conjugate base of an Amido Black 10B (acid form).
5358812	3.3951464 9.90458 -3.9182308 -4.3799195 0.19199526 -10.05592 -13.013728 1.5474777 -7.411383 4.8100834 9.633239 -8.677635 0.7456799 12.582508 4.2640276 0.03974539 8.415006 2.1048422 -9.061275 9.216043 -5.9000983 0.20412374 -5.2929597 -12.450001 -2.2185695 1.2731224 0.18095902 15.954708 -5.2585673 -6.957785 -1.3547415 -0.9594219 2.566514 9.014519 4.666936 3.0667572 3.0099666 4.1870513 -1.5195965 -0.9595321 -4.4665213 1.4721061 6.0480475 -0.35925514 -2.8082204 -2.0727434 8.182107 -7.802674 0.06725592 -0.51205504 6.364083 -1.7599885 2.6261642 0.7167814 -3.855914 1.4268432 -4.118181 -0.33004597 -5.119071 -2.7946413 1.0761191 -1.8639582 -2.9281921 8.962183 -3.3125634 0.38215628 -3.0209284 2.0727358 -0.95084417 0.38133258 1.1384331 4.828684 -3.8346648 -2.4508853 -1.4082116 -3.803394 -7.719223 10.059457 10.139541 8.5557 -0.55959576 -5.0997725 -0.20214032 6.8927484 0.8736068 -5.756769 -2.4711828 -3.6866956 11.8796015 -5.902028 -2.2714095 -6.442139 -1.0308138 3.241536 -3.6211724 4.4138584 -5.4737344 -1.4427054 -8.046543 1.2838788 -0.49476287 -8.544783 -6.8902054 -2.0275068 3.3756566 4.1316385 -1.8965473 -5.6604643 -1.0767002 7.034853 -1.8829089 -5.1815224 -7.268875 -6.286625 10.558787 -7.580618 -0.02848652 6.5369263 4.6226697 8.69475 2.6395144 -2.0344932 -1.865634 0.94286585 11.550649 -11.00201 11.667022 8.893175 -1.4891055 4.403021 3.2000165 -2.0196166 -14.844783 7.1322904 8.826101 4.241425 0.06895232 -3.3552508 3.8716202 6.6388206 -2.3551648 1.551488 3.6621408 5.09778 11.107037 -6.836715 -6.7142143 7.26272 -6.616475 3.9911184 5.568783 -6.6151547 -9.667609 1.1774828 -2.301349 -2.3845453 1.1650271 2.1466289 6.3782444 -9.263069 -6.600557 0.12189904 -8.945034 -4.4655547 -0.03776577 -6.2286234 14.7619295 9.521248 -3.7657926 -4.1335425 -3.4865122 1.8870926 6.9542227 0.2713157 2.465788 -2.4770036 5.4029856 4.6334257 -8.969921 1.9471738 9.397606 -1.8060408 -8.334668 -2.493038 7.1499696 -1.4858398 -8.399659 3.158092 -3.7432268 3.0507963 13.302863 -1.7594004 3.6589446 -3.6934977 -5.4001546 1.0391577 4.57879 -2.641474 2.1609309 1.6612333 7.2361116 -7.555768 2.5179105 1.2910542 2.5289936 2.7011724 3.554397 -5.4190273 4.8863115 2.5681195 0.12679516 5.847212 4.044784 2.4597123 9.588667 2.8372562 -0.6021608 -3.0492864 -3.9658144 -1.9114745 8.213587 -8.102561 -8.129478 -5.878011 -9.190278 -0.73696864 2.358248 -3.5988889 0.6456187 -0.7476076 4.769555 7.4687395 2.934647 -2.530935 -0.75801635 1.2509015 -3.2935216 0.50831425 -3.0600095 -2.2070446 -0.18904713 -9.336479 -6.4975786 0.11171213 -5.027426 -2.6220617 3.90846 1.6160183 -6.7858524 1.5850987 7.344962 10.389805 5.842938 -1.4239464 -5.4772797 0.063938774 9.372276 -6.1452093 -0.8279823 -10.603344 -1.4661868 -3.6580548 -9.836225 0.8066095 -9.762506 -1.3501621 1.3052531 0.016897306 4.6483603 5.1883726 0.34215158 -3.8788931 2.803815 13.830708 11.203348 -6.4809685 -0.10248311 3.154387 -7.5633974 -5.706035 -14.8094015 -2.945854 -6.9836397 6.9783845 2.1251104 -2.7057483 4.540696 -1.4350009 4.9255176 0.57314485 3.717104 -0.7654325 9.547088 -4.6148753 1.533595 -7.4934134 1.3778743 0.7536021 3.005434 4.685241	Methiothepin maleate is a maleate salt obtained by reaction of methiothepin with one equivalent of maleic acid. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has a role as a serotonergic antagonist, a dopaminergic antagonist and an antipsychotic agent. It contains a methiothepin(2+).
6325284	-0.5120204 13.364419 -1.2334054 -1.6515472 -5.4361124 -25.982943 -0.9860941 1.950116 9.33658 6.4005065 2.4669507 -9.241062 -6.632683 11.209899 8.177138 -4.7102513 8.913809 -5.242955 -27.122421 17.054623 -11.677943 -17.524416 -11.636225 -12.174285 -10.258848 4.5068192 1.1981616 12.013383 -2.2632413 -8.747831 -1.430313 -1.7967435 8.289931 15.166449 18.85555 4.7035418 -3.1109157 8.74567 4.423278 2.9339957 -12.418588 5.988989 1.2160492 -3.2837203 -2.79561 -0.277874 4.6223125 1.6445262 -3.9539778 18.73355 12.152413 -4.099247 10.100863 6.630845 13.618756 4.697427 -7.4558325 4.778921 -3.9426084 -2.2554345 3.3543093 -7.7916017 -3.204512 7.7074623 -9.600844 2.3283315 4.8571296 6.923546 -1.3444092 -6.3108435 5.6060333 8.91254 -11.727278 -1.3138697 -1.9474498 -11.742321 -22.346455 17.655739 5.978044 10.522593 -6.4216375 -12.987077 -4.268945 7.6174884 7.0093455 -4.906612 2.2497792 1.6330099 13.570663 -6.923426 -1.6530771 -5.5692425 -2.9865098 5.170389 -2.6292794 -1.3759605 7.5527487 0.19027957 -6.235967 -4.563996 8.678378 -10.379381 -18.42673 -1.9722381 12.323574 4.443788 -3.726144 -3.945033 -0.048461914 6.66155 -8.753621 4.543857 0.95314854 -4.090521 16.50346 -10.92563 -1.973915 4.737997 12.763895 14.075513 12.503784 0.6173711 -13.21318 -7.1508546 11.976944 -24.254995 22.953047 13.040751 -14.307379 9.589065 4.8339033 2.0299308 -18.036192 13.031367 30.203234 9.029212 7.1638703 -4.318742 21.241325 17.852999 -9.487765 -0.17128795 4.495664 8.81312 26.48569 -13.970413 -12.799708 16.270536 -11.7359915 4.489027 12.387192 -1.7774694 -17.135729 2.5971963 -0.57202554 6.041732 23.422243 8.177499 16.825857 -10.063452 -20.869032 3.417928 -9.570552 -1.2122393 6.7772827 -10.34012 36.202827 11.088814 -13.216079 -2.2144415 5.379725 10.099171 11.6426325 -1.8531036 -0.25570437 0.54115784 13.833656 14.957269 -4.8706145 2.3334928 -3.9051821 0.33879194 -19.463236 -3.7230308 3.9734085 -5.4668946 -4.767608 -4.1164765 2.6763601 1.0735859 14.921291 9.05761 6.93337 5.9154434 -4.7605743 7.0548043 9.660488 0.20074823 2.6206105 -0.4384795 1.1923606 -6.5119705 9.225724 17.645973 2.5766118 1.3267314 0.283594 -2.257228 3.7469988 10.954222 1.2510306 3.947528 -4.3178663 -4.763772 6.9754615 6.5743084 -5.2611575 -2.0814624 5.890341 -4.6429405 2.8424249 -7.4042525 -6.655116 8.047974 -10.636848 -12.373931 -5.906619 1.5872288 3.580124 0.8411009 3.921524 11.177616 5.1726727 -0.6827925 -2.068916 1.2293708 8.874991 0.47454786 -11.242414 -7.4001465 -3.213618 -10.568704 -8.945631 1.1883966 4.206153 -2.8340826 5.947369 -3.7642512 -6.1777706 -3.4282148 8.790218 7.8820477 -3.8755999 7.399152 4.9478555 8.759986 6.7329397 -17.772346 -4.116547 -2.194535 -8.4555025 -8.460853 -4.003699 2.3620167 -8.141041 -4.7367997 8.793062 3.5207467 11.353755 0.61941904 -0.3925964 2.2246351 3.825132 13.642937 17.566162 8.365774 1.6443334 -1.6969023 2.8656764 0.3642324 -8.050583 -6.2309556 -0.6965125 2.8100383 13.8043585 -13.528394 -6.244641 -2.6105933 16.151556 5.5669875 8.498524 -7.773232 20.687653 -3.2723172 3.7892702 -17.07302 1.3952202 -8.025566 12.031846 6.5600057	Amaranthin is a disaccharide derivative that is betanidin in which a beta-D-glucuronosyl-(1->2)-beta-D-glucosyl moiety is attached at position 5. It has a role as a plant metabolite and a biological pigment. It is a disaccharide derivative, an olefinic compound, a tetrahydropyridine and a member of indoles. It derives from a betanidin.
16133648	-0.61494195 36.71925 4.7931786 -78.41741 -2.2706947 -75.84833 -18.80709 26.86064 -42.72558 10.545991 40.824455 -67.710464 3.79137 -30.17933 -16.142244 -40.213436 -8.51858 -12.508141 -61.31601 31.11434 -71.36275 -41.24556 -26.814413 -62.087914 -32.290005 20.82092 47.19681 43.264503 -34.068356 -56.808414 12.648904 -38.216328 -12.332936 59.853317 35.680553 36.267895 -12.860213 36.406387 -6.5345974 75.37213 -18.296953 -15.073464 -21.879292 -10.860072 -83.58683 -13.835557 4.0338864 22.339521 -18.782066 61.633198 50.43906 25.244429 7.2291603 37.38307 39.923443 -12.147678 50.014923 13.011589 -11.690745 -29.6409 -3.8621309 -36.009254 63.4027 36.531956 -41.86479 32.625362 49.157745 31.448404 -2.545585 5.9087358 -3.3573499 53.69872 -73.07132 -3.0483398 -33.501476 -1.8324236 -43.067493 -3.9971123 18.15012 67.474846 -70.502 -30.227837 -37.615288 62.427658 47.8539 -34.652275 6.8974276 35.325035 66.453735 -2.8340101 -11.3877535 4.487935 -16.944336 38.961117 -9.169492 22.690987 2.227016 1.5533959 -36.0426 31.092154 21.021997 16.327402 -35.48723 -28.459911 8.248321 -32.539135 -27.837112 -1.8335459 -12.404599 65.068436 -57.386513 -46.16174 -58.659496 19.336765 25.213121 -23.427656 18.043858 50.779385 17.109245 57.641197 34.282677 -6.465294 -37.497944 3.9201758 39.477154 -74.502556 92.55867 88.430405 -0.3109388 32.249207 102.68515 -2.1443777 -58.934555 67.689545 49.964977 -26.500166 -25.334543 -6.7319703 100.77035 2.5793617 -19.14647 -37.24883 13.175852 51.90272 67.16231 -91.73127 -15.420082 44.85343 -62.72543 -7.448739 15.635356 -4.472258 -38.424465 31.744825 -10.62914 -16.909306 51.045605 32.299664 63.528343 -39.16666 -74.679565 -2.166515 -36.676723 -63.09124 26.602592 -52.410652 86.62248 34.452484 -43.299934 2.112254 -32.58635 54.16606 14.957403 14.240655 -8.999468 -40.190838 86.00491 90.23361 -100.87131 -118.03867 56.557774 -8.611672 -31.056486 37.392975 54.46092 24.735155 -20.829248 20.839443 32.564144 62.73413 64.23349 58.639305 12.450623 -40.789436 -20.367985 0.98348355 33.58696 32.073032 18.001947 -8.034477 -26.122293 -38.242104 20.934504 48.378845 -12.96965 -20.897667 46.994316 35.194107 35.98312 37.30208 14.36528 -1.9679544 9.290107 -14.277592 18.059048 41.135315 -60.755436 -2.7379444 21.305307 7.2566366 11.170058 16.86535 -38.288017 17.819347 -82.31246 9.884691 -20.522144 18.082159 -58.597424 46.807114 -0.91863376 17.213501 -72.72104 -30.511843 37.544907 27.081186 44.750755 -1.8088194 -7.677151 11.058492 28.67907 17.0385 0.86834145 -13.532864 23.624731 -25.397676 -3.780919 -9.078589 -40.449776 27.214985 69.86133 24.668861 -1.277676 34.89201 -29.967047 2.727291 59.43647 -22.88308 21.463606 -8.974921 18.424175 -47.293583 -22.320246 5.5438848 19.54935 14.650594 23.908178 41.907887 60.606693 -29.8313 -15.179062 -9.472587 15.022922 30.952246 63.95489 -20.34527 -4.6508236 10.645516 -18.280483 -11.315724 -44.585217 7.324518 -9.610001 30.589018 64.745255 2.6414843 0.7692325 14.806584 29.950357 -21.534569 86.99492 -8.394049 48.631348 -39.807297 -20.916672 -69.0231 6.07292 5.1565013 30.547646 28.389963	Melittin is a 26-membered polypeptide consisting of Gly, Ile, Gly, Ala, Val, Leu, Lys, Val, Leu, Thr, Thr, Gly, Leu, Pro, Ala, Leu, Ile, Ser, Trp, Ile, Lys, Arg, Lys, Arg, Gln and Gln-NH2 residues joined in sequence. It is the principal active component of bee venom. It has a role as an animal metabolite, a venom, an EC 2.7.11.13 (protein kinase C) inhibitor, a hepatoprotective agent, an apoptosis inducer, a neuroprotective agent and an antineoplastic agent. It is a polypeptide and a peptidyl amide.
193577	-0.9897264 3.141166 0.03712043 -2.2196846 -1.8788296 -4.77387 -0.8373627 1.0442294 -0.8488621 0.51163197 1.7211775 -4.0821204 -0.8644422 -0.13764672 -1.0441058 -0.28489503 -0.6509058 -1.0341415 -5.804492 2.7396245 -2.9778714 -3.4500291 -1.3227509 -2.680851 -1.1326864 1.1252719 0.52425486 0.8704853 -0.89428216 -3.117983 0.58636385 -1.8480068 0.06935097 2.6652708 2.504086 2.1510043 -1.7724117 2.6495368 -0.46081868 2.4039967 -1.9883437 0.06726366 -0.85910654 -1.1727926 -2.6586397 0.829003 -0.45822844 2.0844731 -1.748118 3.4279246 2.3151872 1.0139754 0.24340372 1.2421244 1.6554246 0.40518194 1.2691541 1.4193695 -0.5407043 -2.117416 -0.42991266 -3.0519483 3.1229768 3.5839708 -2.4045253 1.2252859 2.7553322 1.3029824 -1.1046927 0.9320539 0.89498234 2.665842 -2.2522538 -0.49151817 -1.8312845 -0.63914216 -1.6049695 1.4463276 0.1757367 2.220381 -2.7395544 -1.8702655 -0.26467317 2.1510108 1.8501258 -2.4723966 0.81992435 2.229486 3.4665737 0.22619799 -0.51004916 -1.7007706 -0.8722796 1.5717963 0.39635882 2.464674 0.13247131 0.44235146 -2.0978508 0.013133064 2.3896942 0.29319006 -2.0282712 -2.197396 0.083235644 -1.8878208 -1.8212183 2.4199414 -0.6796865 0.070688635 -0.76824695 -2.1384194 -1.9527662 -0.61560094 1.8564491 -1.396595 -0.25452954 1.9868317 1.6159563 2.420572 0.6180803 1.0168742 -3.7561612 -0.2907071 0.09468241 -0.9039653 3.096033 3.99796 -1.6728408 -0.19310212 2.3427749 1.6882939 -2.336068 1.8716252 3.9906986 -0.4873852 -1.0742226 0.16379766 6.2823467 -0.23614499 -1.3866565 -0.24468046 0.57139343 1.9816207 5.2064447 -4.4020157 -1.5794634 2.8727481 -1.4481466 1.0472032 1.024128 -0.2125615 -3.874692 1.2448266 0.68501174 1.4212947 3.8283827 2.4812407 3.0041566 -1.0907325 -2.48091 -0.31421524 -0.9016774 -1.9568208 0.51024735 -1.7107024 5.521736 0.7174307 -0.92517304 1.0825796 -0.28963202 2.6908784 1.8527578 -0.6316057 -1.3037214 0.08089033 5.843434 3.854502 -2.750596 -3.870725 0.037258297 -1.8807595 -3.7757418 1.0725769 2.6567943 0.99405116 0.092482425 -0.41440302 2.5450406 1.4545263 2.8900619 2.6930296 0.9550259 -1.554203 -0.11267089 1.3136991 1.7000037 1.3134352 0.18076783 -1.3862009 -1.4102424 0.48633143 1.6319963 1.438433 1.2228527 -0.7669193 0.31100935 -0.046549305 1.4908999 1.1942176 1.9482877 -0.0019108355 -0.41725004 0.7385362 0.6276847 1.5371068 -2.2242327 0.2772391 3.1856482 -1.0017649 -0.9299518 0.5684099 -1.019461 2.7107675 -4.306884 -0.28002957 -2.5422642 1.6540692 -2.2700768 2.1070306 0.7048266 2.2514067 -1.976315 -0.39823812 1.0189455 -0.61995703 1.6092491 0.26524138 -2.1412902 -1.3231838 -0.22038323 -0.35811758 0.4427578 -0.21063557 2.3842275 -0.8987793 -1.7890298 -1.0277703 -1.4292656 0.6306586 2.8904092 1.330547 -0.8898231 1.9548649 -0.0105345845 -0.60775423 1.5123986 -2.3850017 -0.04417661 1.2631671 -0.056920636 -2.362065 0.46791 -0.02362096 0.82429296 0.36342815 2.4940398 0.2701714 2.3861163 -2.192645 0.026317522 0.31537017 -0.83937466 0.3504939 3.7122812 2.3640811 -0.70912427 -1.9304142 -0.2251082 -0.38017502 -1.3167748 -0.29067224 0.7751974 0.41598046 3.7296777 -1.4969805 -0.2054503 0.89500993 2.4108517 0.1819918 3.4372566 -2.1993942 3.2824266 -3.096889 -1.0190752 -4.007747 -1.1094583 -0.13255937 2.1506608 1.727918	4-hydroxy-L-threonine is a hydroxy-amino acid consisting of L-threonine having a hydroxy substituent at the 4-position. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a L-threonine derivative, a non-proteinogenic L-alpha-amino acid and a hydroxy-amino acid. It is a tautomer of a 4-hydroxy-L-threonine zwitterion.
440391	3.8675392 7.0517917 0.34114808 -2.0012581 -4.1933827 -6.395334 -8.731145 -2.7424607 -0.950142 4.6182785 8.443802 -6.565194 1.0837662 10.229031 3.3666167 1.0218817 9.084425 1.7928238 -6.672079 6.9040594 -2.9911187 -3.259384 -4.6807785 -3.7563965 -3.9464424 -0.96641606 -2.0091786 9.373205 -3.336809 -4.8222075 1.2113463 -3.340733 0.20967038 6.9095454 4.1414857 -0.3622882 -1.2504141 6.5536737 -1.2010096 -2.0582755 -3.3217216 3.986966 6.6202307 -6.438198 1.9555941 -5.7716446 2.4039001 -2.8046775 -1.4307103 1.3664697 7.8887644 -6.228813 3.0260305 2.3801093 -1.6902279 4.8167186 -3.5474274 0.75423014 -4.8806467 -1.6710403 4.280038 -3.848519 -6.114772 12.641357 -0.8166988 -4.1118226 0.12303604 1.911681 0.46695685 1.3609052 -4.3916893 0.28305906 -3.5004764 -0.40964246 3.3411345 -2.8607364 -3.1421127 12.374622 6.3439555 9.138097 1.1378485 -4.5332584 -0.3920462 8.451354 1.9941695 -6.8649344 0.88498974 -4.171059 12.045512 -4.127332 2.1794786 -1.6332446 -2.156632 1.2650442 -1.3670797 7.7327924 -1.222346 1.1064227 -5.4388294 -1.2148242 -0.6792129 -7.5206914 -7.269488 -0.103518665 5.3865075 4.129224 2.1246555 -11.706855 -3.4092383 8.676354 -2.42278 -1.2895831 -2.4107494 -0.9824184 11.778552 -2.0548427 0.91473746 -0.37448737 4.5130367 3.5804446 2.0154018 0.33645707 -6.414347 0.90053374 11.027425 -11.687378 9.052628 4.1357455 1.1680603 7.6569605 2.5112386 -0.92876977 -11.068452 4.6077776 10.7162075 5.280221 1.7106264 1.1905926 5.868086 6.6270185 -3.3029058 -0.15083495 0.60856164 0.2435827 6.531531 -5.2616024 -6.0656967 4.6232977 -1.8391227 3.055009 1.4545162 -0.64757144 -10.327036 1.3840103 -0.13026413 2.1773176 3.9430425 3.926 5.768915 -4.783518 -5.0779457 -0.8591165 -6.650378 -2.4054384 0.0133827925 -3.2484102 13.519412 6.037325 -9.5448885 -2.498322 1.1016718 5.1413155 3.9953885 -1.2555765 1.5120736 -0.89752376 2.529881 5.6800714 -4.9400373 3.3376012 0.10664864 2.204534 -7.800828 -2.84726 6.536494 -4.032731 -8.835627 6.3322067 0.0726934 2.364956 8.346039 1.4529893 1.2147565 -3.9216475 -0.67646444 0.07746935 8.362242 -1.9859552 1.9508698 2.7366066 4.6897306 -2.9184892 3.4128208 5.3206525 5.0906367 3.3099167 3.9778438 -1.7621284 3.7916887 7.114827 -1.0197101 2.112651 0.060425073 -4.059933 6.011537 0.48454258 -1.1609977 -0.24540392 0.33167648 0.71182114 8.371373 -9.948005 -2.8685381 -3.8404956 -6.873052 -5.6288676 2.0155857 -2.2585895 2.4521286 0.24333525 4.88793 6.606737 3.0060313 -4.232572 1.4383688 2.7099335 -0.725439 1.556617 -3.0654042 -4.7436457 1.0622069 -5.1526184 -5.322108 1.8142244 -6.0973883 -5.366143 0.8651098 2.0836573 -4.941759 -2.2386823 3.7767272 4.2442617 3.821859 -0.8659938 -0.28978664 4.0073533 1.6181988 -4.6079717 1.0572662 -4.9142113 -4.7192044 -2.3750303 -7.5766916 1.4701393 -5.7761536 -3.604114 -2.0115466 -1.3767662 3.571272 0.8221562 2.3079207 -4.077813 -2.5675566 10.357489 8.933957 -5.151811 1.0214517 5.3376813 -2.6975343 -4.3862205 -11.74926 -5.488998 -9.465547 6.141064 4.896363 -4.146059 -1.185981 0.3653226 5.069618 -0.52536654 3.2991917 -0.5074617 14.736864 -1.8009263 1.1644884 -7.8058023 2.1279395 -4.201103 1.7641249 8.230542	3-hydroxy-16-methoxy-2,3-dihydrotabersonine is a monoterpenoid indole alkaloid, a tertiary alcohol, an organic heteropentacyclic compound and a methyl ester. It derives from a tabersonine. It is a conjugate base of a 3-hydroxy-16-methoxy-2,3-dihydrotabersoninium.
11957505	-3.6653981 4.540692 -1.8792304 -1.8322374 2.6556833 -5.728078 -8.173423 1.4921038 -3.5430024 2.5459673 7.515892 -7.3254166 -0.5865412 9.431346 5.5176287 -2.1872299 3.2309434 1.197065 -12.4066925 7.1244936 -2.7279973 -2.9134061 -2.849439 -6.458215 -2.7662807 1.1090379 -1.9493032 10.530556 -0.976472 -3.5199718 4.110692 -3.5567229 4.259582 4.957666 1.2877812 4.178204 1.4360044 4.95031 -2.2563324 -3.1433349 -4.7542644 4.3988876 0.30023408 -4.0399194 0.10898152 -7.920725 8.13847 -6.198402 1.0061592 5.651453 6.800361 -2.4157028 5.059855 2.9944444 -0.65810657 0.053383 -3.0752218 -2.671489 -5.65756 -1.9157952 -0.71945125 -2.0269797 -2.3192189 5.845721 1.3268094 -3.0787878 1.9926136 -0.26219374 0.3676818 2.6496708 0.33944622 0.016707584 -1.0823576 3.5379288 -0.05812387 -1.5746268 -6.857183 10.872063 6.5686955 6.7107778 -1.5948496 -3.9489837 0.38286918 0.5502507 -0.50052834 -3.714672 -0.50058365 -5.3747473 13.676689 -2.546771 -2.50995 -4.4145455 1.3080031 0.3767178 1.081094 2.326056 0.00733608 -1.0578855 -1.7551616 0.4290177 -0.4585042 -5.3930616 -6.931655 -3.904922 3.248422 5.249339 0.8313842 -7.4740734 3.151175 4.4535937 -3.6141922 -3.162384 -6.33876 -0.8110169 10.259872 -4.2916512 1.5396879 1.1709459 0.97880447 5.816122 3.9007976 1.3116138 -5.0203333 0.32432646 8.602023 -12.384209 7.5320816 6.065925 -3.51885 4.3329954 5.1448746 -0.46117243 -8.479867 4.486974 8.894639 4.8881397 -1.0243993 -2.5417852 3.240958 6.527815 -3.0382185 -0.8529372 -0.63312685 4.6168885 9.259894 -9.160691 -1.6807349 3.3705297 -8.116311 2.4484606 8.206237 -3.0379622 -10.9401245 3.644877 -3.19471 2.9368966 7.5791597 -0.16527615 4.123507 -8.390457 -6.7803025 -1.8274957 -4.929877 -4.05551 10.147172 -2.8636096 11.383778 8.015466 -4.5684996 -4.4938097 1.676363 1.4370526 6.527575 -2.5530658 2.581992 -3.299448 5.1667366 3.8117228 -9.068908 -1.8226447 4.7429714 0.13909936 -7.258176 -2.3604233 5.535161 1.0849551 -3.5306742 1.9724361 0.8465571 2.320917 3.550076 -2.4228644 -0.5594024 -0.08735785 -5.415626 -0.91331965 2.781612 -1.6997224 1.5681152 0.013247758 1.2807112 -7.422642 2.9561572 6.506231 2.2034068 -1.4561309 -2.2802963 -0.94173056 3.238528 3.2597713 -2.391234 3.6752317 1.9310704 -4.504286 4.3772726 2.9478726 -1.4127505 3.0284576 -1.4476568 -2.3036091 6.59893 -8.387436 -7.513148 -1.3510768 -8.642916 -2.4665787 5.1777363 -1.0620724 0.89770204 -1.6299354 1.3504593 7.3214474 1.0171307 -1.9759505 -1.078119 1.2251362 -1.0565084 2.1701684 -2.1912715 -2.0451076 0.7058872 -5.694596 -3.963676 -1.2370572 2.5701613 -2.2729566 4.885283 -1.4253627 -4.815439 2.4026814 2.4816465 6.945844 7.335715 0.9736009 -5.736162 -1.3550141 3.5147545 -7.950332 -1.526957 -6.241924 -2.1329076 -5.232053 -5.1061234 2.04119 -4.2704897 -1.7017305 -3.4521482 1.3808194 1.7524532 4.870056 1.7592854 -4.478625 2.879828 5.607123 12.718268 -3.234133 3.3026729 3.132986 1.7303703 0.5333223 -10.425031 -7.7874093 -7.8518596 7.774176 7.7935596 -3.9797425 3.924933 -1.0539651 7.6766686 -0.98237014 2.2674413 0.989316 9.732033 -3.6624377 4.465165 -6.328235 -0.07108498 -2.1059656 1.7143595 7.828996	N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine hydrochloride is a hydrochloride salt that is obtained by reaction of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine with one equivalent of hydrogen chloride. An alpha1A-adrenergic selective antagonist. It has a role as an alpha-adrenergic antagonist. It contains a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+).
6426853	0.7110482 1.84296 1.2034854 -3.8678749 2.237455 -5.116516 -1.900482 1.7189043 -3.6396172 1.9695289 4.918996 -5.4779725 0.9810945 1.7722564 -0.7259853 -3.4217157 -1.4598892 0.736317 -8.512727 1.3468928 -3.4396038 -5.1561294 0.31390718 -4.579105 -2.4028878 3.450818 0.024992216 6.7641206 -2.399911 -6.846408 -0.8767034 -5.5017242 -1.8585079 2.9600859 3.8096836 4.19982 -2.2282133 8.982113 1.0497054 6.4716306 -3.377313 -3.0017462 -1.5934709 -1.656997 -7.717203 1.0352509 1.4314681 -0.056429997 0.10294257 2.1083996 5.370374 0.46939775 4.7362485 1.0599282 4.8467526 -2.9339895 2.6599026 -1.0052085 -1.7284198 -2.625559 0.26528093 -5.857127 2.6254158 5.5243587 0.11117169 2.358054 1.7084984 -0.5482521 3.2727034 -2.7549438 0.03274609 2.3544912 -5.0690985 2.64809 -1.3320963 0.77821004 -4.5749035 1.9501052 0.8822187 3.9162385 -2.938056 -1.3054446 -1.6990365 3.8082027 1.9709045 -1.4380399 2.0635276 2.964125 5.1836123 -1.08633 -1.5240169 2.4773827 2.795456 0.25034687 -1.7248547 2.0964296 3.1172495 0.5424983 2.095829 1.596689 2.6954017 0.32689065 -1.4615237 -1.4152718 -7.5030737 1.129453 -0.7240921 -3.5363252 1.992507 6.566196 -4.676471 -0.27978322 -6.939261 -0.9670829 2.252301 4.3598137 0.6378924 3.0540051 2.5685077 2.9110093 6.7695584 -0.9987492 -2.4973464 -0.77647066 0.96083784 -11.436563 7.471956 9.230365 0.30768925 4.5110226 6.194362 -3.3991158 -4.148628 2.5669777 3.5008585 1.3139114 1.4515321 0.74388057 9.985995 1.3021787 -4.1918035 1.0024873 -0.38635004 2.7966056 7.9000797 -8.028218 0.1225004 5.07866 -3.7748737 0.9286485 1.6658077 -0.048366174 -8.936121 1.047177 -2.2716792 2.5560274 2.9870808 5.2779136 9.343352 -1.3370847 -6.405041 4.3785863 -2.6953394 -5.837714 3.7493343 -3.2157016 3.269066 6.529386 -2.4062045 4.8636355 4.2627487 7.209212 0.4078454 4.4335446 -0.11575559 0.31475362 10.559626 3.6755908 -5.6307063 -7.732871 3.325508 0.81751466 -3.9963062 -2.591918 4.3623667 1.4422398 -6.6168594 3.2163658 1.6258811 4.848585 6.3866196 9.832822 0.24540557 -1.750283 -0.8507905 -0.5076552 1.8100489 4.8374557 2.1223245 0.26259196 -4.345486 -1.0496608 1.6982299 1.5932584 2.1631808 -0.7573038 1.9564016 0.12736848 2.7931943 2.8760114 -2.8608935 -0.4337827 0.9011048 -2.945569 -0.32211512 0.97136796 -3.4043784 -0.5078565 5.36716 -0.82049954 -1.1551298 4.619499 -3.7775147 2.4940321 -8.954922 -0.64018655 -2.764459 1.3639997 -2.5279458 1.8085594 4.583739 3.1447048 -3.6414468 -5.370164 4.271897 1.6531713 6.9964232 -1.0761219 -3.9461398 0.0054608434 -0.16204372 1.3304342 1.8924673 -1.5829057 2.3322084 -0.70434123 -0.08045074 1.2779005 -2.3614452 1.6867149 3.1848373 3.3889995 -1.0881531 0.433039 0.46963072 -0.4451708 4.7826777 -1.6704681 -1.9436774 -3.1414883 3.7365782 -4.4881783 0.033753574 -3.4733543 5.088417 2.3910108 0.6082653 -3.2282438 4.916669 -1.5654471 -3.3676448 -0.9594524 4.8209815 5.0521383 3.247131 3.5722766 -0.5773657 -1.9815366 1.0157831 -4.368769 -3.148816 -0.35499638 -1.5934757 0.32990664 3.969929 2.5441794 3.6088274 -2.9314704 1.9897122 -0.50913364 8.304909 3.3783247 4.448813 -3.4021757 2.032426 -7.692396 -1.0519574 3.2904167 3.5940297 3.8173625	O-hexanoylcarnitine is an O-acylcarnitine compound having hexanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a hexanoate ester.
131536	0.61945486 10.870163 -1.776101 -7.0532546 1.3200388 -14.566266 -8.677408 5.5603423 -6.404846 6.1374903 12.119203 -10.145819 -0.71538484 8.411222 3.3544998 -3.9733188 1.7694056 -0.9440169 -16.629742 10.602391 -13.689796 -5.7373767 -7.3674884 -8.548101 -5.7409744 -0.5247359 -0.6666251 13.129018 -3.7591753 -7.489424 1.1007792 -2.807963 -0.42985654 8.482542 6.618038 6.5790124 1.2651305 8.118704 -2.9902112 -0.24289882 -6.8469896 1.8550867 3.2734973 -2.7792597 -9.171742 -4.7631483 11.141808 -4.896329 -3.4850934 7.774027 12.006122 1.0221441 6.433426 4.147814 1.4546812 -0.44149232 -0.4285031 -1.4142476 -9.518362 -3.7870746 0.7292621 -5.5744305 4.322677 10.09454 -5.035621 4.8892336 2.689743 0.46200305 2.381914 1.7228442 -2.1946318 5.0268683 -8.015174 2.7146075 -3.0567567 -1.921855 -9.060772 12.1260605 7.9980392 12.205851 -2.023142 -4.489346 0.274537 4.0855656 -0.89313245 -6.4276695 4.9198313 1.678579 16.609726 -3.3243275 -2.576103 -7.26841 -2.707807 1.4822807 -3.2603087 4.7216887 2.9349618 -2.3586361 -6.0035715 2.0896068 -0.011819631 -2.1923733 -9.880003 -4.0609946 3.0608134 -0.623774 -2.1463754 -6.118161 1.9787277 7.785061 -11.5501585 -7.8062024 -6.255506 -2.2547755 10.005558 -3.8092394 3.2164216 5.3730936 1.9258329 10.070341 5.63131 0.8837069 -12.25209 -2.1531386 11.333281 -14.171558 13.685967 12.581805 -0.5128557 4.454834 12.270559 1.1085393 -13.126668 9.798944 9.781845 1.109817 1.9987959 -5.6495495 8.265212 3.8941803 -3.5381413 -0.8464087 0.22633073 5.469041 16.376472 -12.302291 -2.9516907 10.246926 -10.979822 0.8955727 11.97475 -6.418116 -12.759168 1.7868556 -2.2525764 1.1922326 7.3332257 4.165932 8.502331 -8.350024 -6.925072 -2.6090493 -11.641778 -5.5304995 4.433558 -5.7793264 20.093939 6.5972476 -6.714075 -2.7575786 2.2110255 3.7968755 9.219622 -1.1961783 0.896322 -6.0613995 14.129411 6.565695 -11.717685 -7.1232066 7.4211903 2.9778438 -7.51954 1.6220437 8.541854 5.456836 -3.7168593 3.2534187 1.6648753 3.0668151 12.821867 4.5028563 2.517624 -4.725077 -3.9150698 -2.121621 6.401186 2.70287 -0.9477765 -0.72247624 -2.9425745 -11.853212 6.7510123 8.432329 5.8355045 3.3201826 2.8784902 0.33845675 7.853049 8.787674 -0.9804777 4.034269 -0.31545472 1.5270017 3.4673479 5.3829093 -4.637515 3.1097322 0.7929113 -3.4206967 0.37901995 -11.170859 -9.761341 0.69652253 -10.6775875 -2.8690238 3.9695213 0.8642917 -1.8814483 1.3034956 2.7857704 12.058351 -0.7036424 -0.65031826 0.2547222 1.5389329 2.1963067 1.1572802 -3.3107858 -1.2265006 0.9405756 -3.701803 -2.0116336 -0.57822186 1.7882353 -3.6373088 2.8436031 -3.1679504 -8.158144 1.8764571 3.946758 7.832283 6.5081687 1.44168 -6.2026925 0.5463321 5.096335 -8.331981 0.13420135 -3.6818025 0.085144706 -3.6240392 -3.4597697 3.7877402 -2.744298 -3.950767 -1.2324464 1.6163256 4.074119 4.864995 0.26901752 -2.2759542 0.94381154 4.91699 20.298092 -3.68573 2.6056132 0.05247 0.3183481 -2.064343 -9.366817 -9.995483 -7.4721713 11.754861 10.152796 -6.2037306 5.2670593 -2.6848874 7.7522826 -0.7630478 8.826481 -2.5065596 13.065095 -8.240828 1.2208813 -11.234786 -2.523259 2.4768925 3.3494477 6.7472043	Fosamprenavir is a sulfonamide with a structure based on that of sulfanilamide substituted on the sulfonamide nitrogen by a (2R,3S)-4-phenyl-2-(phosphonooxy)-3-({[(3S)-tetrahydrofuran-3-yloxy]carbonyl}amino)butyl group. It is a pro-drug of the HIV protease inhibitor and antiretroviral drug amprenavir. It has a role as a prodrug. It derives from a sulfanilamide.
25246184	8.947313 37.018955 11.024493 -27.184664 2.3983302 -52.21096 -4.749006 22.904078 -1.63803 19.8853 22.252304 -36.656082 -9.309486 -3.2020802 -1.3240582 -13.539867 8.840181 8.600492 -70.453766 25.636196 -32.82373 -46.240005 -20.18522 -50.815876 -23.90993 26.922855 11.257045 43.207073 -19.4508 -30.464499 8.961045 -25.190582 -5.0794125 36.758373 50.69544 22.278225 -20.92131 65.14471 -9.217223 23.657906 -29.777916 -12.236955 -0.2349199 -10.386633 -45.177284 -3.0906177 -9.212777 21.059166 -10.545656 51.967907 41.204212 8.999666 33.18246 22.802176 36.366997 -19.723055 3.8158982 16.562387 -7.5925827 -17.848074 7.860348 -51.899242 13.49273 64.513504 7.430313 2.4879563 12.120689 -1.2093328 17.24766 -14.083189 -1.3020179 4.352106 -41.70677 28.554869 -6.0769362 -1.5385151 -31.112791 40.869717 6.526673 16.876217 -42.920773 -20.08452 -4.6844106 28.63384 17.44202 -14.812196 27.974052 17.029583 59.931305 -22.538717 6.955432 18.088646 16.091486 5.0710707 -3.603537 0.3192498 23.418743 -3.9158213 14.610895 13.3644905 37.345318 14.275605 -42.65208 -11.737577 -16.218931 19.30835 -2.6228676 5.341663 11.111371 46.318386 -32.150734 18.883987 -25.27555 -4.647849 30.538715 -15.153219 -14.947898 23.917767 38.80974 39.617138 48.131252 18.052961 -47.908173 -9.699662 26.275383 -73.61811 52.03487 57.594254 -17.522205 36.117428 41.75463 -9.4623 -43.750114 44.349705 63.410732 -8.999692 21.01007 6.1706133 77.31817 20.604258 -31.396069 0.5854807 1.2940369 27.32501 72.13366 -70.95942 -24.800018 62.930595 -42.960957 10.049403 20.441732 9.634569 -46.51056 14.227492 -12.665157 24.968712 55.82708 57.238407 79.1716 -12.48426 -62.653034 5.4792967 -38.50156 -25.480589 28.532515 -7.3314133 70.559135 38.408943 -39.610104 22.851206 26.481125 49.209366 13.764351 -1.1756525 -16.140394 0.8297556 76.646935 43.34628 -44.372368 -46.201656 -8.868382 2.640888 -36.883785 10.178624 32.26395 15.089886 -6.6869135 -5.7466607 29.482708 28.975725 24.805025 57.183823 -0.11931324 3.8806329 1.223383 17.827452 18.577534 23.577261 17.50468 6.7148733 -26.897457 -5.369023 25.869429 34.729805 20.207865 -23.305649 6.1621237 -1.4756255 7.4093685 23.565336 -2.4620864 -6.6466155 4.236644 -31.948328 -3.8915877 8.247931 -29.936481 -8.96145 42.642334 -18.119646 -15.723227 22.133081 -20.652514 37.624275 -74.42726 -8.357818 -34.43825 16.17692 -19.605768 33.44327 6.1603327 16.23667 -15.67493 -18.74377 6.4341917 1.5709323 56.167217 -0.060950693 -41.19711 -15.882358 -3.8619714 -8.113949 9.654411 -12.487206 32.025967 7.3816094 2.2845516 -19.685108 -20.908249 18.72261 32.733257 5.1477647 -13.796879 16.041582 10.251064 3.6143506 24.58439 -47.381424 -27.60158 -4.160249 -5.882994 -30.901674 3.8375995 -17.102587 27.380535 -6.5885296 15.499395 -14.888466 41.910595 -20.291582 -10.985278 -7.378381 3.93097 5.224006 33.724037 56.51809 -20.694544 -30.994678 30.368807 -5.527366 -17.731283 -5.752153 -8.273233 -2.1302009 42.1385 -2.5194395 -2.3179247 -11.706578 35.533726 13.415965 39.1787 -12.474893 53.794487 -10.570639 12.519493 -59.015324 8.63111 -7.6137013 28.942476 31.084429	(KDO)2-(palmitoleoyl)-lipid IVA is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional palmitoleoyl group. It is a conjugate acid of a (KDO)2-(palmitoleoyl)-lipid IVA(6-).
70678872	1.8990973 20.515495 0.38119906 -19.08221 -7.6115637 -36.236164 -3.7337546 11.724507 11.106148 24.043034 14.77361 -17.776558 -1.0146037 22.86456 16.953642 -17.565277 20.622906 -8.30491 -66.02475 5.585 -9.466792 -34.855373 -26.676437 -26.665377 -25.64113 1.4071388 7.4019413 47.81735 -9.238183 -22.091013 -0.66957456 -1.3308852 9.59196 18.163776 50.742798 8.93168 -6.8207574 26.860914 0.5718049 -3.0943723 -6.245892 -1.2627497 -4.2188635 -17.351078 -24.065691 7.866934 -0.13373795 12.13999 -2.6453664 39.380573 28.3143 -15.181103 33.964672 20.270258 36.194828 -6.8815365 -13.90194 6.970591 -11.572779 -18.418642 16.92046 -24.976946 4.008197 37.459126 -17.523901 6.325575 11.546987 -1.2970927 20.071766 -13.240983 11.523204 17.33251 -43.45389 15.354362 -4.6997094 -6.648628 -41.580402 25.315214 8.763962 -5.768736 -28.306032 -9.550151 -12.500349 13.547709 10.468926 -3.2853062 18.581898 -2.7045827 27.430681 -12.936582 -5.126682 6.9827695 22.118677 4.9538546 -5.2361665 -7.7819767 27.023537 2.7645066 14.013885 -10.101259 23.624252 -1.646992 -36.157757 -11.055842 3.679249 18.051977 -3.060202 -4.217105 15.4572315 20.234587 -21.755613 13.685756 -17.942797 -6.012505 16.460445 -22.665869 -17.483383 13.585076 29.719675 36.51715 35.70792 8.983702 -1.7092109 4.9667826 13.39737 -66.07372 45.357784 32.02138 -23.918264 32.863785 13.451592 -0.2434032 -40.917534 38.190033 54.527153 1.3992866 9.662486 4.1980762 61.061615 42.86885 -28.100883 -0.08281441 0.31427795 21.680637 45.541317 -60.69634 -18.03822 34.961678 -52.77458 9.464565 2.90694 6.6207023 -50.25974 18.710236 6.7573547 5.82936 42.32692 44.550663 64.47005 -22.803196 -58.906208 11.489595 -22.171156 -19.622578 13.956363 -6.3700027 47.06264 34.897865 -33.120617 3.7817702 23.564075 41.951664 7.850098 5.005014 -19.336596 -7.4777794 46.106133 36.277885 -14.496781 -13.697696 -16.26985 4.4301395 -32.00335 -2.2129774 22.743795 1.226002 -4.795974 -11.822186 5.321718 2.3969355 10.412966 39.989178 14.753083 -1.1500341 4.5196133 15.607759 19.014683 1.5042412 5.653753 14.813342 -2.1178064 -0.47232637 22.250866 33.45924 8.375966 -4.734087 0.51982224 -8.222191 6.8720007 16.202312 -10.100209 4.6618147 -12.4834 -26.862503 0.9150089 6.4730015 5.9887094 -0.72636753 26.434732 -13.875433 -6.6884713 16.25638 -15.419622 24.08958 -34.757286 -2.4327323 -24.715183 9.8689375 7.5494394 10.892151 4.8160195 10.684805 -5.072999 -11.208582 2.7063122 4.5714874 28.627073 -15.203476 -30.806166 -29.373959 -9.399823 7.066721 -0.9715802 -11.000141 9.678335 11.930816 1.0555832 -10.841947 -10.101569 14.027031 13.183751 2.3845193 -7.471502 11.643574 15.098538 7.32925 12.016019 -37.75262 -17.263256 1.052317 -17.613441 -31.46607 -7.7776947 -1.820519 6.5280747 8.9111805 20.42871 12.907781 24.481758 -8.3483925 -9.845797 -4.291793 12.62973 2.6345434 25.226894 37.764023 -4.531959 -11.658458 18.751966 9.12069 -20.069124 14.066526 -14.025274 -3.8059294 27.222792 -19.003563 -12.29118 -13.69897 41.93614 21.005142 22.433676 -2.7022417 37.842205 2.5903256 4.6340294 -34.771286 -0.05190076 5.5035295 17.14444 11.499774	Alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol is a polyprenyl glycosyl phosphate consisting of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of an alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-).
52922067	1.7866083 4.5466957 0.9540743 -9.077384 -0.1281625 -6.1258535 -2.565909 5.3532467 -6.454176 3.479942 5.941401 -9.444092 2.275822 -2.1979907 -1.6167196 -4.8215303 -0.32763803 3.786044 -10.272721 0.62658036 -6.4003663 -4.946301 -0.55935764 -12.7274275 -3.6155312 5.8981667 2.5403306 9.666096 -6.2548776 -7.323065 1.3371089 -6.3006787 -1.6758741 7.2563305 8.449798 6.875941 -4.0051064 11.704354 -2.432398 8.822767 -1.1366669 -8.300799 -1.3610805 -2.500335 -12.015173 0.24534671 -1.5822289 3.5238707 -1.2565262 7.5319376 7.877283 4.326288 5.75109 6.5670505 4.662049 -6.0576587 2.241266 -0.17667072 0.60538876 -4.6734824 -1.289379 -10.843541 3.1637256 13.197585 2.632808 2.400772 2.4861004 0.7318992 3.4474437 -3.290264 0.5965446 0.9665148 -7.2884693 3.5979996 -3.2358706 0.07531825 -2.878479 5.3180046 2.6776173 3.7736323 -7.8590703 -1.054646 -0.5457988 9.155924 3.4365618 -2.444694 0.95285535 2.7948987 12.629098 -5.8200088 1.4461081 5.2918262 5.213586 0.23514622 -0.24374218 0.77606416 0.9279806 0.75685614 1.8242135 6.721585 4.4722643 3.760094 -5.6453366 -1.6548026 -6.6887107 3.6840234 -1.0581052 1.4150411 2.3937018 8.889386 -6.080538 2.0660002 -9.969637 -1.4377737 -0.63468695 -0.82170975 -1.4802798 6.395367 5.3901253 10.686507 10.505799 3.2136247 -4.017622 0.2082222 4.7165375 -15.470088 9.789754 13.384988 -0.6276951 6.308158 13.878729 -6.3801017 -5.931211 5.5126076 7.079953 -3.882124 2.2456944 2.0953953 15.657943 0.32749993 -6.2093577 0.32548386 0.22085285 6.155052 10.983776 -17.178276 -5.1909933 9.641728 -9.284905 0.18974449 0.9495594 -2.183577 -9.218597 4.882971 -3.6435442 1.1998565 5.203602 9.376009 14.544675 -2.45948 -11.800778 3.2442873 -5.276026 -8.629089 6.6714306 -1.1873533 7.163357 9.791723 -5.6500726 5.2413445 1.7437879 9.704786 -0.5724282 2.7342062 -2.964161 -2.0703073 14.380026 7.6737266 -14.233489 -14.740062 3.5289018 0.7836709 -5.338899 3.150451 8.546579 5.437496 -3.7752292 1.5662031 5.141543 10.548318 4.051289 13.433761 -1.1061617 -3.4146202 0.10729715 1.2464314 3.0292919 7.0690775 5.6320195 1.4512527 -5.8642154 -0.6348415 3.1115136 4.6768327 0.02113508 -7.156244 3.0316932 0.15146345 2.5171468 1.2814045 -2.9655702 -0.77653635 4.3412957 -8.63644 2.0838206 -0.81138194 -7.326163 -3.1448808 8.103681 -2.9731479 -3.4292893 6.9942436 -6.6217566 5.013468 -18.65569 3.1066658 -5.4967904 1.8410228 -7.8042197 7.8821983 1.4517176 2.444714 -6.935182 -5.192696 2.8967304 0.9473123 10.226861 -0.4579127 -5.01657 -0.4657392 -1.8678099 -0.7652697 3.1418765 -2.3085914 3.1862466 2.224074 0.98080903 -2.3238144 -5.840737 7.793577 8.262909 0.24887037 -1.6292979 3.331174 0.2530993 -4.00919 8.616326 -5.4030952 -5.500179 -3.617411 2.641845 -6.580505 -2.7478087 -2.9222484 4.712367 1.5220072 2.9468813 -4.2473216 8.644573 -3.823162 -4.502241 -4.5953636 1.1278853 4.1632304 2.172523 8.656502 -2.7913113 -1.0675559 5.1208124 -5.1782823 -8.395922 2.00701 -2.409406 -0.01810193 9.995138 4.4471035 0.8984632 -0.9596141 7.220173 5.727915 10.716744 1.5534534 6.6117544 -2.8543954 1.2691503 -7.4923024 4.583412 0.21409409 3.9562974 4.53383	N-oleoyl-L-leucine is an L-leucine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-leucine. It is a L-leucine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-leucinate.
89954	0.19166589 3.3774867 1.0342067 -0.39915043 0.34624642 -2.329079 1.2026508 1.886029 0.17232019 2.2376833 1.9847817 -2.2180214 -0.9899347 1.5173135 -0.20704708 -0.6252457 0.68137604 -0.14135537 -3.7330666 2.703153 -2.6129215 -2.6149502 -3.2391624 -1.496848 -2.1417553 1.1957172 -0.17862397 1.792333 -0.8997315 -1.1810786 -0.62812144 0.08525757 0.77092457 1.365262 2.7480786 1.155018 0.06324425 2.4644709 -0.5293033 0.24753042 -1.9931855 -0.22377229 -0.86945146 -0.60322106 -2.853185 1.7081069 1.6141835 -0.0066402033 -0.27675563 0.50610983 1.7392159 -0.32986742 0.84715605 0.91467863 1.969762 -0.9165025 0.34482133 -0.05918339 -1.6222634 -1.8193403 -0.14446335 -1.5173852 2.5388963 2.8232367 -0.1814192 0.55784786 -0.109316215 -0.06125146 0.81047 -0.062221974 0.3418953 1.4068387 -3.0633392 1.3273752 0.14023331 -0.34251946 -1.3637023 1.9192696 -0.00020070374 -0.08722702 -0.5306634 -1.3946 -0.830202 -0.49499232 -0.6301597 -0.2865345 2.4579675 1.2966609 2.5299885 -0.44057664 -0.7474795 -0.124425896 1.1828278 -0.25789636 -1.0852836 0.10118306 2.3443232 -0.64039564 1.4808509 0.29988194 2.2402153 2.0206094 -2.711409 -0.7911869 -1.1567638 -0.7377841 0.57551324 1.2897124 1.7111566 2.3550515 -2.5158224 -0.9660947 -0.656799 -0.26670465 1.7083198 -0.8562552 -0.6409267 -0.42781776 0.4833292 1.5485976 2.2272966 1.0607576 -4.9582357 0.18184654 0.021524593 -1.6767387 2.9418454 2.225568 -0.82778466 2.07334 1.7357343 0.57498306 -2.5350382 1.7935683 3.6528077 0.11058018 2.4867952 -0.0877864 4.5371675 1.4191158 -1.0259395 0.82945234 0.17984933 1.7880849 3.569816 -3.238065 -1.2941921 4.078186 -2.6595683 1.9870461 2.9447985 0.2430533 -3.5652866 0.0071705244 -0.9020238 2.1633313 3.806969 2.9876978 3.35469 -0.8517872 -2.0314605 0.34996235 -3.4239557 -0.8215754 1.0175573 -1.4940317 4.3858824 0.79901665 -1.801054 0.3316052 1.5736754 2.1368687 2.0090206 -0.8474432 -0.8292541 -0.88172543 4.5053873 1.7318597 -0.040017903 -0.7271328 -1.0212096 -0.92980003 -1.9601893 -0.1684563 1.8867943 0.28093126 1.4526919 -0.51222366 0.58945376 -0.89830434 2.068269 3.5163186 0.9365104 -0.3923272 -0.96616507 2.232754 1.5420176 0.13256466 -1.378846 -0.31743056 -2.4152029 -1.593026 2.892017 2.7133017 1.5572542 0.41641837 -0.40834677 0.56004715 1.3949826 2.6707487 0.4692015 0.79089487 -0.34658223 -0.6515794 -0.20440437 -0.1342371 -1.5645535 1.7150558 3.25756 -0.7682836 -1.9303957 -0.42522228 -0.61329484 2.3922784 -1.9992769 -1.7457334 -1.1651895 0.80950415 -0.5201478 -0.93284744 0.12505758 1.1733919 -1.2173544 0.6545521 -1.0422896 -0.45405436 1.8873587 -0.63412374 -1.1103361 -0.21414629 0.38690293 -0.34203118 -0.41841584 -0.63740087 2.796999 -0.42738426 -0.856873 -0.5209086 0.09643461 0.17469415 1.6987792 0.2877881 0.441301 1.0037827 0.8304388 -0.20736033 0.4253291 -3.1425006 -0.9834217 0.47839308 -0.33771536 -1.5748332 -0.15884447 -0.33662736 1.9816211 -0.5206034 2.619138 -0.92480296 1.193468 -1.2195771 -0.3478526 1.634732 1.6415277 -2.2251587 3.2178814 2.8840039 -0.2364063 -3.1240847 0.1453276 0.22988372 0.7709933 -1.811096 -1.9467367 -0.9720343 2.2069979 -2.3622358 0.7618286 -0.6314883 1.0944965 0.41833314 0.93509364 -1.7965338 1.285957 -1.2134398 0.53404814 -1.8616974 -1.2861501 1.2828408 2.333568 1.692158	2-hydroxyethylphosphonic acid is a phosphonic acid consisting of ethanol with the phospho group at the 2-position. It derives from a phosphonic acid. It is a conjugate acid of a 2-hydroxyethylphosphonic acid(1-).
91847381	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076037 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.0562177 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.106868 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.627506 11.929899 0.50187653 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477345 -2.034885 2.149269 -8.80338 -8.832501 -6.0497723 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675826 2.2456665 -0.8849634 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127227 12.198043 5.784292 0.05041632 3.8765008 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763754 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465324 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275759 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.68873054 -0.170643 10.499933 2.9981654 -2.3677132 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.3952417 -8.576842 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Beta-D-Glcp-(1->2)-[beta-D-Manp-(1->3)]-beta-D-Galp is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding beta-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->2)-beta-D-Galp.
443736	-1.1497211 4.1791396 -2.483607 -1.6201334 -3.0037029 -3.6906266 -0.68876296 1.3146961 -0.21896666 1.8497494 1.8318872 -3.2460017 1.4918666 -0.3254273 0.06981698 -2.335666 2.0925426 -0.44448316 -6.5530763 2.8033302 -1.3835952 -4.1299706 -2.3270657 -1.6490245 -1.7881403 -0.20975111 0.63646024 1.3275129 -1.5794408 -4.721028 -1.1887007 -1.9695206 2.112717 5.5861692 2.5792277 2.4738722 -1.156381 2.1411808 1.6506046 1.7304757 -2.3815937 1.9863981 0.9328356 -2.3302388 -3.319956 -0.07083963 0.47952664 0.762409 -3.0042243 1.1180651 3.4113555 -1.0188441 1.0356797 2.6163845 1.1882113 2.2522874 -0.33807054 -0.07901991 -1.1537507 -1.4320555 2.1189084 -0.025190935 0.23844634 2.9492455 -4.2325325 1.6289694 2.7280028 3.1508718 -0.9671097 0.5698401 1.1686223 2.79498 -5.0908117 -1.645908 -0.7516755 -0.82983446 -1.8223836 1.3759754 2.138085 5.456674 -1.6818823 -3.758844 -0.84848297 4.6799293 1.4253353 -2.0229867 -0.59875697 0.95635474 2.1398568 -1.3475783 -1.5800949 0.060257837 -1.0545644 2.134737 -1.4480089 2.480774 1.8126428 -1.8515518 -3.1699839 -0.6978036 1.6257473 -2.0119781 -3.7634711 -1.4234177 2.8846686 -1.6358595 0.6785166 -1.5865068 -1.8572992 3.6326184 -1.3546157 -0.6990689 -1.830399 -0.9434766 3.629989 -0.5069306 2.1095314 0.21134996 1.004613 3.176144 -0.5909262 -1.277448 -4.541603 -0.94812995 1.82701 -2.8360558 5.275901 2.994753 0.1278319 2.6390982 2.4414577 -0.40442348 -4.910561 2.3410141 6.0465083 0.04213181 0.63140374 0.1346202 6.9002724 3.8272102 0.43807626 -1.4929326 -0.4197245 2.0876026 4.178513 -3.4595613 -4.5275564 4.261653 -2.301476 -0.0011957958 1.4205257 0.70924765 -5.517115 -0.30475473 -0.06263331 -0.14448072 5.3799834 1.3832603 1.493485 -3.3516707 -2.5136714 -0.31059724 -3.44849 -0.29562914 0.78496456 -4.532997 7.686088 3.0193985 -3.7270465 -1.5620449 -1.4450439 0.3587461 3.6295264 -1.4402462 1.4128102 -0.99003 3.6479273 3.150598 -0.80871105 0.3032188 0.25105354 -2.4139342 -3.4944694 0.583741 2.0792866 -0.3918994 -3.8254688 2.5586112 1.0506749 -0.24359669 6.661944 3.0243998 1.2906331 -2.0142913 -1.1054194 1.5557544 4.7702527 0.16157368 1.9127451 -1.2607762 -1.7985793 -2.5220985 1.6117344 4.059852 -0.7680912 0.352156 2.4602113 -0.9546448 2.7892287 3.3812156 1.8147526 3.647703 1.658717 -0.34839833 5.8935614 0.587254 -2.0427759 0.91645795 1.3654232 2.7548506 1.8499515 -3.450842 -2.8089817 1.2954495 -5.5062785 -0.92730886 0.7312409 -1.6596498 -1.3421035 -0.056727692 -0.20918277 2.888927 -1.5972762 -1.0954798 0.5121039 1.6959469 1.7772846 0.054527953 -0.3339265 -2.3164358 2.2544675 -1.3942801 -3.3473365 0.6014524 -1.2275649 -4.050553 1.2294692 0.34025395 -1.3413577 -0.7090882 5.1607594 0.73482126 -0.28858063 2.6022954 -0.7251799 2.4066582 2.3711016 -2.5151753 1.086997 -1.901465 -0.9621861 -3.4011266 -2.6146617 1.4659247 -1.6571741 -0.4772535 1.6503264 1.3955647 2.2451868 -1.5369256 -0.9525564 1.3308982 0.7587366 3.693708 2.0887322 -1.509641 0.892476 1.9707468 -0.59378797 -1.5113505 -2.8343441 -2.172937 0.15593724 0.57153594 3.2305176 -2.8078637 -1.4702965 1.4860862 2.1505215 -1.2871208 3.7759895 -3.74627 4.511565 -1.7128363 -0.110164925 -3.7588437 2.1584578 -0.32403794 2.6978304 2.366976	5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid is a ureidocarboxylic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate.
5281929	1.3613805 4.2703114 -0.94771427 -1.6950891 -1.941442 -2.7862363 -4.3705835 -1.6296749 -4.1313066 3.8650603 5.8049083 -4.3889136 0.78857887 4.485424 -0.09668733 -0.6757841 4.8529916 1.6352174 -6.2157755 3.5041974 -1.8761847 -2.490845 -0.9935191 -2.9917135 -3.3208733 2.2011464 -0.0033696704 8.0751505 -0.09673026 -3.1556416 0.7416848 -3.058399 -1.6705263 3.8383389 6.752685 2.2778385 -1.829348 4.151348 -0.52719915 2.3281891 -1.833261 -1.8905156 1.0745391 -1.4518852 -2.6739068 -1.8529282 0.92956066 -0.7357834 -0.5094657 3.9587824 4.2835474 0.15358382 3.120335 2.0605073 1.6175221 0.7922236 -0.019239187 -0.42910832 -2.1943607 -1.6526036 -0.7086811 -3.9218388 -1.8539957 6.2292747 0.68041664 -1.3892711 2.361495 2.689208 3.196041 -3.817913 -0.37969235 0.68114257 -1.7511153 -0.63116354 2.2552276 -1.592371 -3.4485643 6.688297 2.1466 2.5053325 -1.9799138 -2.0846937 0.17431034 4.750535 2.5658734 -1.091818 -0.4984201 -2.0042639 6.7708282 -6.1508083 1.5569053 1.8965054 2.8091214 -0.29501912 -2.5032039 2.011607 -1.0238584 1.0494866 0.9874786 -1.758808 1.0926805 -3.3180604 -4.73902 -1.0144538 0.71903145 2.401622 -1.2293792 -3.6699848 -0.8890964 6.015062 -3.3402116 -2.0812037 -4.582397 -1.5262395 1.9837875 0.3380756 -1.3939253 2.0028687 3.3507786 2.747916 5.081452 0.39636728 -1.1489096 -1.2786896 5.421559 -9.860333 7.040312 4.866767 -1.9691354 6.057961 5.1696844 -1.9511071 -4.6230106 3.305437 5.5436296 1.0937208 4.5830317 2.872601 6.208901 5.2541013 -1.7505387 -1.3450291 -0.95454454 2.8812418 3.8536894 -4.151273 -1.6948265 5.0249324 -3.4824696 -0.11242938 -0.18315053 -0.0079225 -6.874299 0.12980984 -1.198386 -0.26104632 3.3296409 2.7380102 7.1868134 -4.255186 -7.490988 2.5367553 -3.2064703 -3.6071708 1.7514622 -2.1856203 4.64362 5.025304 -4.346592 1.1852814 0.06983182 4.1285343 0.63942003 2.021921 -0.37583005 -0.6856513 3.1536813 4.1724334 -2.1436427 0.0323143 0.9476139 2.0778143 -3.6016033 0.2909499 4.1649246 -1.6275239 -2.2166998 0.99809295 2.1639702 2.8508952 1.2216593 3.9653907 3.066758 -1.1734581 0.005427897 2.2665336 4.7533574 1.5488212 1.7255307 1.7321776 0.06660296 -0.3564515 2.3874402 3.2162182 2.419336 0.2768784 1.464442 -0.79463416 -0.13695674 1.4580014 -0.10646406 0.13975897 2.915344 -4.563941 2.3807116 0.046623744 -0.3386479 -3.9344492 -0.04264918 -1.0049146 1.1765033 1.0912997 -3.3976376 2.988505 -5.4555044 -0.18230252 -2.3058674 -0.5985052 -4.010207 -0.84517914 3.3351963 -0.4919566 -0.3766835 -2.7473178 1.0702664 1.7098193 4.697056 -1.3863248 -3.2716055 -2.964892 -2.2420843 -1.4296451 -1.5687249 -0.0076937675 -1.136723 -0.6190366 0.23046046 1.2256991 -1.8361318 1.559732 5.3153615 1.2380692 -2.2812066 0.36325628 2.020396 -0.030253932 5.0971007 -1.9119972 -3.13757 -2.2110522 -0.17917454 -3.192078 -3.156975 -0.5446711 -1.0463376 -0.4424594 1.3586762 -1.7512362 4.2534966 -0.7485945 -2.5579908 -1.953535 0.2710603 1.7770209 1.9938419 2.6803517 -0.44866854 -1.081898 1.7740208 -3.5418983 -6.4753227 0.7738178 -1.8182306 2.032517 3.3375218 -0.1010316 -0.47698694 -2.569962 4.835583 1.6900631 1.384571 -1.1990149 6.325369 -1.3420564 1.0547552 -4.072211 2.1508825 -1.4678367 0.10668163 4.218292	(-)-methyl jasmonate is a jasmonate ester that is the methyl ester of jasmonic acid. It has a role as a member of jasmonates, a plant metabolite and a plant hormone. It is a jasmonate ester and a methyl ester.
225609	4.889849 7.5850053 -2.3263023 -2.5297792 -6.6943574 -7.927802 -5.410979 -2.0588398 3.9940004 9.534878 10.242195 -7.114251 -2.0342429 11.131219 2.6215904 0.91508055 13.790565 -3.136128 -12.266906 6.7123904 -5.7349234 -12.54444 -9.001057 1.2933924 -8.934272 0.88091207 -0.3286387 14.711757 -0.12128242 -8.131226 -0.74936706 0.4976283 -0.80906934 6.968996 9.406787 1.6126711 -0.9461688 7.3790045 -4.6389875 1.532261 -6.85819 5.767541 12.364414 -5.7756624 -1.5309551 -1.8450568 1.8175541 -2.7092624 -4.7466087 3.6702197 7.779738 -4.7210608 4.337204 0.12665011 3.2888 9.703373 -0.5887161 5.878929 -2.8832836 -0.9398215 8.192727 -6.0977225 -4.098583 10.591007 -5.194304 -1.5390764 4.3946586 5.0362735 1.8942986 -1.4929006 -4.3336234 2.544272 -7.78572 0.53584576 5.5123763 -5.767453 -1.8836765 9.620829 5.861247 5.578957 -2.952155 -4.385173 -2.642665 9.01554 3.166876 -8.504352 5.589011 -1.6177976 14.947486 -4.6983814 3.9815898 -2.5219622 -3.7977393 3.246376 -3.9613426 7.7791424 2.5625772 0.47876993 -5.682075 -1.9146426 2.315539 -10.544349 -9.253558 -0.9344826 4.3431697 3.8451765 -6.8763847 -9.382805 -5.7155504 10.953152 -10.407363 3.2990775 4.8300834 -0.89075655 9.284343 -4.436301 -1.8417488 -1.6262691 4.3107905 7.8789024 2.6046758 2.5410554 -6.0453095 -3.2837336 8.375522 -11.720143 9.869303 7.512587 -2.9007895 11.990928 3.839092 3.0861535 -12.692412 3.3839886 12.5583725 5.6970944 6.0387454 4.1251845 12.326196 8.297246 -6.549618 0.761422 -0.2844807 5.52236 2.1717203 -10.226453 -8.398537 4.817065 -3.1782107 -0.56191444 -3.9930577 -2.8173559 -7.9591413 2.2799988 4.228352 -0.21163353 7.965439 5.9233294 7.0500574 -3.7695615 -5.796197 2.2528906 -8.490226 -4.3493657 -11.801919 -3.0066812 12.162845 1.4243112 -9.867364 -2.4343967 1.4052896 5.58382 3.1986873 1.985127 -1.7110792 -4.8863587 3.8360405 9.647004 -3.3905478 3.0579474 -2.897703 5.7566733 -11.731327 -0.55877674 6.2590733 1.301053 -7.2296667 4.981383 1.6383716 2.3566873 10.531463 7.641152 7.4707823 -7.9951286 4.074228 0.6157355 11.928254 -0.19167829 0.07467709 3.1319766 1.0616238 0.09373551 4.92877 8.006789 5.8408227 5.830172 5.2350907 -0.24826996 4.0167766 8.248118 -0.52849597 0.11511113 -4.538834 -7.095469 5.7500587 2.105003 -1.946513 -2.673729 0.47040036 4.501403 4.8416986 -4.9193263 -5.4777884 0.31017244 -1.3447714 -7.322286 -0.7540877 3.0066497 1.2602321 4.583891 1.697973 2.758577 3.6736479 -4.6714196 1.3199447 5.421937 2.920745 -0.30323344 -2.8542237 -11.249818 -4.7131057 0.8517996 -6.2970514 4.621328 -6.8728604 -5.184485 1.2193935 6.8563232 -2.7443597 -5.6816487 3.177037 1.8055733 -3.0204153 2.410389 -1.7392286 6.768945 4.066131 -1.5493495 4.119456 1.6174686 -7.3906903 -0.17870736 -4.130384 1.424189 -5.210426 -6.351659 1.1320885 -2.0900817 3.3016517 -5.4154377 0.20300828 0.58194053 -3.8595476 10.786883 10.250747 -0.55664915 -3.880998 -0.79574466 -2.7037606 -6.5790744 -11.751722 -3.5715833 -1.5285867 2.2678201 1.1914914 -7.0380783 -10.493275 -0.543746 9.167448 5.0609994 5.054285 -2.2976487 14.993022 1.9175717 -3.304986 -12.454225 2.9703321 -1.8304609 4.0631013 6.872734	Fludrocortisone acetate is an acetate ester resulting from the formal condensation of the primary hydroxy group of fludrocortisone with acetic acid. A synthetic corticosteroid, it has glucocorticoid actions about 10 times as potent as hydrocortisone, while its mineralocorticoid actions are over 100 times as potent. It is used in partial replacement therapy for primary and secondary adrenocortical insufficiency in Addison's disease and for the treatment of salt-losing adrenal hyperplasia. It is an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid, an acetate ester, a mineralocorticoid, a 20-oxo steroid, a fluorinated steroid and a tertiary alpha-hydroxy ketone. It derives from a fludrocortisone.
5461081	-0.8669319 3.449283 -1.4353598 -2.1971695 -1.0169652 -5.313618 -2.0634348 3.1812956 -1.1854966 1.5207922 2.2198966 -2.7396638 -0.027208194 1.2347013 1.326682 -1.3411969 1.1044827 0.48286533 -3.317506 2.6765528 -3.0188236 -2.7107632 -0.6626706 -4.808071 1.0317384 -0.5735617 -0.16870797 3.21192 -1.6866053 -3.9102924 -1.410917 -2.5650501 2.0541077 2.6839044 0.13998236 3.6565142 1.7813283 1.5016302 0.49192768 2.9515045 -2.4863496 2.9743915 1.2693285 -2.1355367 -1.0120754 -0.5467404 3.4519455 -1.3121781 -2.6420555 1.5855427 5.1979256 0.14095888 1.7461748 2.9082818 0.96689945 -1.2493895 -1.7870889 -3.6770039 -1.6793761 0.60957587 0.72216535 -1.152888 -0.82686317 0.027635451 -2.1399522 2.43106 0.59254605 -0.035403684 -0.26893896 1.2927983 1.426862 1.3625554 -1.7300351 -0.37437066 -2.6874769 -1.6155508 -3.6756835 0.6231752 2.3126178 3.2158766 0.45245215 -3.8302655 0.42398363 -0.48589486 -0.3631208 -1.5267887 -0.82172424 0.73620415 1.497091 0.37582377 -1.2177203 -2.0520372 -0.42639613 2.3621502 0.018498331 0.3144253 1.6057838 -1.704123 -4.4814982 -1.189701 -0.9323294 -2.2682462 -3.057919 -1.7770538 1.1137854 -0.36073267 -0.96142966 -2.9250062 -0.0068597645 1.3539487 -0.20418632 -1.9864734 -2.4940958 -1.3579855 3.606812 -1.4494175 3.6797316 1.206722 0.916572 2.7379365 0.85425234 -1.9190378 -2.1482058 -1.5704653 3.1357467 -1.6301844 3.3220296 3.4603527 0.16806152 0.76313215 3.0510635 2.2903252 -5.0906982 1.8647878 2.622987 2.1123648 -1.199559 -2.335197 2.998641 2.7002048 -0.5816694 -0.7211307 -0.60176456 1.6796868 5.0883102 -3.9309342 -0.6475717 1.8387539 -2.2672055 1.5485651 3.3658535 -2.5071156 -4.8818407 0.14333887 0.810465 -0.27824444 3.1865542 -0.41707665 1.0645571 -2.8359 -1.8784586 -0.6729894 -0.69421756 -1.4708906 2.408846 -3.8505266 5.6476564 1.7746134 -4.035808 -1.1363587 0.6097902 -1.0365438 3.3933372 0.46285594 1.0356491 -1.1785069 2.9123743 1.8410602 -1.294419 -0.856325 4.7875376 -0.68398714 -3.778957 -0.043132797 0.7623658 -0.24378055 -4.3530107 1.3420745 -0.41213617 0.7232014 5.0957394 -0.72202426 0.22814019 -0.020489424 -4.2288756 -1.11653 3.2190378 0.6221144 -0.5198107 -1.6098554 -2.8971374 -4.493716 -0.07039438 3.6292102 -0.02379347 0.8948426 3.0450284 -1.0155636 4.068514 2.9524953 -1.1680744 3.0642192 1.1174784 -0.063751936 3.857472 0.37969476 -3.030121 -0.07021593 1.6398007 -1.571342 1.3934112 -1.8874806 -5.418716 -0.26520512 -4.17517 0.57316923 2.3009584 0.5384852 -0.22584724 -1.2047366 0.95932496 5.285861 -0.8500672 -1.7942849 -0.58522815 0.12956864 -0.6418883 -0.6619449 -0.11953595 -0.3735804 0.7422784 -1.7027789 -2.212798 0.6505193 -0.9764793 -3.550274 3.0828211 1.9094374 -2.9130535 0.75121546 3.3221722 3.28477 1.1878278 -0.22696202 -2.6862578 0.6988255 2.598386 -1.7126298 1.0914402 -3.7096367 -0.7149211 -1.7015485 -2.2832892 0.5939876 -3.6948836 -0.6075124 -0.60739285 0.8759726 1.0894213 0.5598723 0.66978645 0.39510155 2.2537403 5.686311 4.744217 -2.3569264 1.6940265 2.0375957 -1.3108294 0.55250716 -3.6570988 -2.4618032 -0.8845643 2.3228166 1.3763494 -2.1989188 2.1596305 -0.42740554 1.3788658 -0.7157207 3.4758978 0.58403003 3.2725286 -1.778287 0.29165316 -3.0346487 1.045738 -0.5026396 2.4302049 3.9002004	Terephthalate(1-) is a dicarboxylic acid monoanion. It is a conjugate base of a terephthalic acid. It is a conjugate acid of a terephthalate(2-).
71581074	7.546397 22.461254 5.6050396 -10.594941 7.839061 -27.215765 -4.244455 18.827831 1.815711 16.120415 18.65239 -18.750303 0.98734075 6.371819 4.9835534 -10.672397 8.201617 3.8242412 -38.826607 13.813397 -21.42484 -20.38369 -18.59156 -25.055307 -17.612263 12.39195 5.1668243 24.336475 -11.00453 -17.865284 0.029896602 -3.7627578 3.229895 19.32016 24.10937 12.290655 1.1018261 28.336319 -0.9385941 8.541793 -13.152264 -5.3421 -5.413951 -9.174949 -25.924095 0.93976057 5.7389636 2.1048417 -3.3486755 13.958068 24.728315 2.5257535 16.483482 15.264631 20.765656 -10.186321 2.8238018 -1.6190858 -6.8794093 -15.310861 3.4537978 -19.234034 11.22528 24.999607 -1.4283623 -0.5104366 5.2030973 1.1935905 8.613494 1.4578637 1.7463772 6.424614 -24.00521 12.968795 -1.7057339 3.5827699 -19.433971 13.682087 7.4946337 7.419178 -12.7149515 -10.644072 -0.14345771 14.808642 3.5365376 -2.9955034 13.176389 7.987409 23.980965 -15.430414 -2.685336 2.9710398 12.970043 3.2276068 -6.233095 -1.9021869 15.417986 -3.246816 9.308317 7.6569495 13.505633 11.546374 -15.739873 -2.765279 -7.4029217 1.3892576 2.2333379 0.14549346 10.865355 28.075792 -20.760191 -0.36114848 -19.102781 -4.099765 13.734251 -2.8049064 -4.5763693 5.6564956 16.85437 20.644989 25.760283 0.82489055 -27.444307 -1.1827458 14.598901 -32.938805 33.64884 22.806696 -4.484324 26.129972 21.170162 -4.804329 -20.781326 22.444347 32.14776 -2.020698 10.695605 2.0703485 36.53754 17.498217 -5.6770563 -4.2972183 4.935775 20.2877 33.996807 -33.836884 -10.661637 33.133415 -29.888622 4.695984 17.448793 -0.015700355 -28.741096 6.0425477 -11.29419 8.606958 23.148338 27.328764 34.693287 -13.513342 -22.246567 3.6653533 -25.454601 -14.757007 14.172155 -10.418263 33.00374 19.037624 -19.135448 3.01386 9.20885 17.52327 12.175796 -4.9601064 -0.017851721 -6.0633883 34.0065 12.545313 -10.515423 -11.985248 3.0253673 -1.6743518 -10.391425 -1.1118016 21.207731 5.3773227 -4.516752 -4.4729013 5.9061494 4.4658713 17.187557 20.528044 2.2441757 -5.937644 -5.106626 9.487701 4.8175526 1.5176754 1.4032235 -0.88970166 -13.033168 -10.724058 14.888135 17.298645 4.1438284 -2.578005 2.9696622 -3.9099927 12.234202 13.144446 1.1640326 4.758896 4.991521 -4.168666 2.774452 10.388987 -10.080382 5.347582 18.694899 -4.303698 -6.22217 -1.8326174 -12.558055 12.064075 -29.311274 -7.157304 -10.092363 2.1990216 -3.0964265 2.7908049 0.9771875 13.510286 -10.858185 -8.868197 -0.30141333 2.3728552 25.655533 -4.528775 -7.7992463 -5.864757 4.879199 -1.5915532 0.11116648 -6.4656954 13.260763 0.26621822 2.4836924 -10.292134 -7.062205 5.475361 19.570627 7.4407387 3.8332434 2.1443574 -1.3220596 5.4125743 10.063637 -25.119078 -10.581608 -6.8837113 -1.7486397 -14.525147 -5.761919 -5.5071263 9.909107 -3.36785 10.153925 -1.8790998 14.149048 -9.277017 -4.375839 3.2850535 14.22257 0.17103946 21.057106 14.445472 -6.7710414 -15.2841835 4.8085537 -1.3467286 -3.205361 -4.9783754 -9.844869 -1.1762556 17.610693 -6.150438 1.7864225 -8.264347 14.176714 -0.88381815 19.832937 -2.862647 18.245203 -5.860164 5.5568967 -21.143755 2.7957811 8.414173 9.142897 11.036121	(11Z)-3-oxoicosa-11-enoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxoicosa-11-enoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an icosanoyl-CoA. It is a conjugate acid of an (11Z)-3-oxoicosa-11-enoyl-CoA(4-).
121232652	-6.0244145 5.1850095 0.45211735 -3.5183985 -1.1175231 -10.416746 -8.632073 0.25186205 -2.4106798 1.3370196 11.394947 -11.529559 0.79969203 14.156611 6.9733853 -0.22808358 2.7039766 0.3678627 -16.70506 8.766778 -5.594529 -5.125697 1.9542592 -7.9017115 -1.1490848 -0.11971982 -2.3782358 11.509032 -2.6386375 -4.1470594 2.8838875 -4.4128776 4.194981 5.37499 1.2121038 6.061405 -0.15417549 4.239405 -0.23001432 -1.4058404 -2.2406728 3.414635 -2.1246333 -8.374622 2.769349 -6.6105795 8.952686 -4.8987026 1.4937458 8.062676 8.537947 -0.901963 3.8877978 3.509553 -0.6609385 0.8138235 -4.101906 -2.6913676 -5.0830164 -2.0470815 -5.1023216 -3.3704286 -2.1653063 5.660038 -0.013900302 -3.085563 3.2959676 0.6596174 0.5369719 3.2296035 1.9494661 1.5029489 -0.16907649 2.9752395 -3.9906805 -2.214686 -8.8354025 13.431707 8.277112 9.419166 -0.5457968 -6.026162 0.90156037 -0.68172246 2.1397238 -3.2261992 -0.43617183 -2.0962598 14.824433 -2.853243 -3.2364209 -8.833227 0.19358714 0.68547225 3.9897988 4.144496 2.1270297 1.2212588 -4.800545 -0.064809784 -0.23383 -7.2213874 -8.167563 -5.2295756 3.4708462 2.6175559 -0.5519441 -5.871701 3.3300402 1.3879466 -5.5562673 -4.8026395 -5.783535 -1.0964751 9.553696 -3.5336707 -0.013592549 0.535185 2.2432203 5.5081644 5.5044265 0.6910936 -7.239131 -2.6216068 9.422668 -10.555077 7.486365 9.458166 -5.990097 1.9416178 3.954628 2.2284958 -10.258013 2.1775975 11.274164 5.0712986 -2.8393033 -4.3660955 5.0843797 6.7686763 -5.8027616 -1.7840949 -1.5907614 5.3799715 14.3715925 -9.9967985 -1.0708431 1.9024041 -6.342148 2.1171613 9.101911 -3.0390089 -16.785797 4.0487547 -2.0686672 4.500888 7.480225 1.4365768 3.0569487 -9.089814 -4.5564165 -0.94482493 -3.5348852 -4.2755933 11.01968 -3.5178888 12.887706 6.369831 -3.7550638 -2.9527845 2.0281801 2.8774612 6.664787 -3.1647246 2.6951773 -2.0900786 8.66514 3.6648471 -7.5738955 -0.37055555 4.748715 -1.7786525 -9.116544 -1.8339194 5.685539 -0.8041575 -6.383319 4.1853576 1.7478774 2.3300478 5.076334 -1.2970991 1.0293663 -1.3363612 -5.3236604 -0.21237004 4.4341936 -2.0100806 -1.1577324 -2.0748143 2.8072097 -6.2523956 4.5658836 4.806289 2.5446577 0.099496014 -2.9956746 -2.3145776 5.5165935 3.7887702 -1.3444879 5.095144 -0.13086498 0.55833346 3.495389 2.8582356 -2.6587486 7.2790217 0.62109387 -3.93816 4.7186995 -9.59851 -7.153047 -0.9105465 -9.601899 -1.9133513 7.989198 -1.0649706 0.36709937 -3.385181 4.872003 12.907386 1.604661 -4.200397 -2.2024887 -1.128576 -1.9897888 3.1265502 -2.4876862 -2.4855368 0.8780508 -6.162851 -3.2841985 -1.8638916 4.055108 -1.0963854 2.4300587 -1.2704345 -5.7124033 3.1091065 1.0376277 7.5727563 6.958226 0.39999378 -5.420359 -1.7476141 2.2874877 -6.027362 0.55162245 -5.30506 -1.7622839 -6.0710993 -3.457633 6.25303 -6.150253 -0.08871627 -2.887381 1.0120512 1.7214941 4.1983094 4.4577684 -4.930332 -1.6201495 8.3267145 15.072948 -1.2075939 4.919888 4.8608084 3.9294937 -0.48374563 -11.17944 -7.5585084 -8.275531 9.847685 9.588372 -4.0468745 4.072961 -0.103341505 8.763113 0.11639136 1.9794996 0.8656186 11.167663 -6.4862766 3.1246355 -6.294612 -1.7459154 -2.2375154 3.10458 6.6311154	Guaiacylglycerol beta-scopoletinyl ether is a guaiacyl lignin that is scopoletin in which the phenolic hydrogen is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a member of coumarins, a primary alcohol and a secondary alcohol. It derives from a scopoletin and a guaiacylglycerol.
6327000	-0.20076999 -0.064790785 -0.37397134 0.22177556 -0.8694214 0.33118385 0.39715558 -0.11389999 -0.3133897 0.14823687 0.378817 -0.47594836 0.39584196 0.13385737 0.27674854 -0.35740966 -0.036261052 -0.20053014 -0.49120927 0.50117064 -0.6556557 -0.11910114 -0.34716165 -0.21000123 -0.5140979 0.2315298 -0.310223 0.36413324 0.0702021 -0.70472217 -0.21380451 -0.02773583 0.11956473 0.57412267 0.6326547 -0.11448317 -0.04972361 -0.085744455 0.5217425 0.13582803 -0.21674542 -0.03314773 -0.13759695 -0.19168413 -0.28215718 0.24991797 0.51271594 -0.29985672 -0.24693753 0.056141116 0.4143048 -0.089809775 -0.08744098 0.15403333 0.3624496 0.38128817 0.054082148 -0.31791738 -0.27059397 -0.1764895 -0.05628401 -0.20581424 0.40188533 0.60864294 -0.47721422 0.189998 0.16770989 0.26135206 -0.2658261 -0.09009427 -0.05423549 0.49774063 -0.7357077 -0.29780406 -0.18578634 0.06226372 -0.2733097 -0.052488 -0.048207596 0.38144547 -0.11652315 0.009870237 -0.14416939 0.6586326 0.02853577 -0.27172402 0.16913445 -0.24333234 0.3806932 0.0030204877 -0.14840764 -0.32478884 0.06538935 0.036320098 -0.07985639 0.3733105 0.31952724 -0.1591733 -0.07077917 -0.15028904 0.46348298 -0.20459202 -0.037197653 0.054098688 0.051193953 -0.31205627 0.29488754 0.22724916 -0.25261557 0.446826 -0.019212458 0.00078472495 -0.44188485 -0.22020705 -0.26955128 0.13584423 0.15205821 -0.14625512 0.253201 0.23691016 -0.27666673 -0.013079757 -0.036264785 0.17952609 -0.26030982 -0.22648397 0.34541595 0.37293905 0.24112135 0.1742323 0.5173727 -0.30955765 -0.48700732 -0.04701547 -0.098971166 -0.20432219 0.024458133 -0.024903968 0.6762943 0.048431545 -0.14449687 0.23875774 0.20661978 0.2627965 0.5551299 -0.5680297 -0.4296446 0.44520766 -0.12930882 0.041798808 -0.13123836 -0.17876518 -0.5741935 0.078786455 0.008487597 0.018795922 0.15720886 0.35288656 -0.14072642 -0.22240828 0.086432554 0.053853434 -0.13836363 0.05987683 -0.05427242 -0.5970868 0.718893 0.50540054 -0.26909792 0.20594335 -0.18004161 0.17607337 -0.073881775 0.18692623 0.16829747 -0.19094288 0.4220017 0.21266183 -0.029028833 -0.41762573 0.30143243 -0.16006123 -0.07812645 -0.1389376 0.064512804 0.08544676 -0.8131987 0.3858267 0.17655173 0.04858936 0.6270752 0.6826633 0.07619083 -0.31277 0.24907517 0.0075484887 0.1979632 -0.099411055 0.4546082 0.0072831437 0.11149941 -0.005105693 0.5385668 0.23502499 -0.16209891 -0.12269934 -0.08889426 -0.10690296 0.020651937 0.18699005 0.21920428 0.3213899 0.190881 0.15231383 0.65102565 0.25613835 -0.3665958 0.658759 0.25545388 0.45757383 0.3552144 -0.39606366 0.07324585 -0.09599922 -0.6270797 0.19630177 -0.15847582 -0.4311772 -0.17851223 0.28873497 0.2127071 0.6241654 -0.14819257 -0.28263614 0.4197763 -0.05560796 -0.31151098 0.21458048 0.2447691 -0.021940187 0.23836437 -0.3575837 -0.07825731 0.21181053 -0.36542535 -0.27281338 0.17674927 -0.07702665 -0.6296139 -0.1779204 0.10332882 0.08839392 0.6499988 0.56695974 0.14860044 0.24449624 0.04503748 -0.27936205 0.037727937 -0.1952488 -0.19751582 0.09247316 -0.44554156 -0.10925366 0.06329912 -0.04304391 0.5116445 -0.03580351 0.5753106 -0.17095819 -0.3519788 0.17160934 0.18169193 0.19731548 0.3084343 -0.7471443 0.18941885 0.43436772 -0.077923715 -0.3356263 -0.10041121 -0.14192364 -0.57570225 0.25449303 0.63771695 -0.18295911 -0.43260974 0.2823944 -0.024502076 0.07788802 0.57281977 -0.1696527 0.031970587 -0.5608507 0.0037558973 -0.15391938 -0.21663782 0.3486612 0.25901872 -0.19770496	Methylselenol is an organoselenium compound that is a selenium analogue of methanol, comprising a methyl group covalently bound to a selenol group. It has a role as a metabolite and an antineoplastic agent. It is a one-carbon compound and an organoselenium compound.
42640291	5.31817 17.915915 9.533127 -4.198488 -6.5901723 -38.67495 -2.5516508 -3.3743174 26.849424 16.046585 9.110699 -18.301088 -20.502878 28.367222 13.268788 -2.8614755 28.545353 -17.237127 -50.756508 25.608809 -11.940645 -40.829468 -27.928682 -6.0363417 -27.367556 7.879166 2.721198 26.267857 2.6118906 -19.469923 5.932399 -0.16621786 2.5050025 22.848965 43.487576 -1.8940831 -10.271188 24.769693 -2.1472335 0.70291436 -28.750313 13.183187 17.368326 -1.9374306 -7.5962186 -0.79848933 -1.0190554 11.170734 -5.3725715 39.13243 20.251474 -14.306964 20.530619 0.8412616 27.39458 15.0374775 -7.404295 26.744156 -7.5608034 -3.6990361 17.617966 -22.576387 -4.748074 27.826982 -16.938026 -6.7336607 8.136755 11.154535 -0.135041 -18.67192 -7.22281 9.081081 -24.971653 5.9445705 8.415756 -15.368984 -27.126995 34.362644 0.81520826 11.684633 -17.022758 -15.079505 -9.956187 15.72529 11.735189 -9.815391 18.750362 -2.2514393 24.258617 -9.173109 5.1476884 -3.9578702 -6.6901703 8.062306 -2.1605065 -0.72321284 15.045791 11.560424 -9.94517 -11.139943 16.159927 -14.571163 -29.588617 1.9646976 21.699131 15.9216 -8.461103 -10.946086 -1.3326089 17.981577 -21.13425 18.477667 13.89103 -5.8150587 34.954163 -22.287683 -7.8155255 4.764908 25.967804 23.031729 20.436012 10.304106 -25.117544 -9.130734 21.601233 -46.983776 35.856384 16.539053 -24.973433 23.768549 -0.46710634 8.663399 -31.267555 27.544855 49.163567 15.360905 13.513505 -2.8537698 36.923553 32.13416 -22.535175 1.535793 9.434743 10.466614 40.487206 -20.549576 -24.182066 31.104147 -24.527851 4.4022036 9.168567 4.1324286 -24.685064 9.42412 7.500343 11.158554 34.755093 23.097025 42.866096 -13.032433 -35.62864 5.0826125 -18.96701 -5.229121 -7.754288 -2.5496495 60.974243 15.085619 -25.284832 -4.7636657 17.208403 27.455437 13.036069 -3.2663665 -8.355586 0.09814291 18.135426 28.453787 -6.592325 1.6894729 -24.243402 8.452324 -27.799706 -0.3025925 9.607565 -7.0706153 -3.3766382 -11.602924 7.116612 -0.70268846 23.044174 15.427884 9.319971 1.6535939 8.323197 14.16217 13.951291 -0.20532033 5.3248854 7.797055 4.9874954 3.0321698 15.945471 32.96587 14.372088 3.7557359 4.6873016 0.38575408 4.9169507 23.115885 6.0165863 -5.5115123 -24.828974 -16.42423 -4.230654 15.852834 -3.9564788 -1.638894 11.883081 -6.85266 3.3414087 -10.196699 -6.9689612 14.332719 -5.306368 -29.888279 -20.590761 8.340666 12.652698 16.33567 1.5976816 5.9203997 9.978711 -2.04752 -2.3509588 6.121322 24.710194 -0.7289166 -27.295843 -24.461094 -13.6081505 -3.3997667 -10.751249 0.9126516 6.0654283 0.40314597 -0.6462768 -2.9409573 -9.437392 -11.592152 6.429771 7.868898 -16.17363 9.351174 14.549715 28.399021 4.363878 -29.90779 -7.7102447 5.833382 -24.580032 -7.488109 -1.6480447 -1.0015925 -1.2984487 -15.055536 16.436186 5.881385 21.269653 -8.070828 2.8956158 0.7380063 -3.7200675 16.957935 34.119762 24.223207 -6.006143 -8.525905 7.604597 1.714384 -12.555576 -10.224252 0.8786576 -0.38641408 14.172422 -21.201115 -24.15428 -7.9345136 31.77866 11.711434 15.334265 -11.927739 48.462517 4.755307 0.6733861 -39.50761 -1.407276 -11.997722 17.936325 17.076357	Dianversicoside F is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane.
86289819	0.42988142 3.9948742 0.130189 -4.725575 -0.41541594 -9.334279 -0.4925529 3.1903028 0.8391612 2.7026896 1.5008883 -7.2891583 -4.0387464 2.9446676 0.13555187 -0.44148177 1.3180639 -1.4046943 -14.345768 5.1639233 -7.14033 -9.283676 -3.2812068 -8.228772 -5.14908 3.604178 1.2117538 8.96029 -2.012692 -5.022397 1.8894055 -3.259703 -0.6968281 7.0314074 10.56795 3.9747436 -4.1912475 9.573308 -3.2020252 3.498823 -6.0370274 -1.5928938 -0.52206975 -1.1421382 -6.5621037 -1.1323303 -0.67834437 2.7887487 0.6379452 10.64453 5.573437 -0.21505755 5.6930394 1.7108562 6.65501 -2.3407297 1.2563454 3.7770736 -0.8585764 -2.4147437 0.12960476 -8.332044 3.166916 10.205897 -0.73528266 -0.39546797 2.8193018 1.8908706 1.7377753 -4.143225 0.116446674 3.331419 -7.796007 5.0120673 -1.4605362 -1.9644359 -6.6737556 7.501011 1.636342 4.327457 -9.238787 -3.1652505 -0.8762468 5.004669 3.9491296 -4.9430485 4.0049963 2.0966074 10.043433 -3.577315 -0.85898805 1.7899146 1.8704957 0.6277497 -0.9357013 0.33915362 1.0243344 -0.26328045 1.7970269 0.5803178 5.8450503 0.6220114 -6.5350347 -3.2053573 0.52313274 3.7475805 -3.6885862 0.9448156 -0.5336526 6.675228 -6.1663666 1.1644979 -3.238971 -0.69052905 5.442051 -4.827517 -1.196085 5.0113077 5.80793 6.367777 6.992393 3.2088401 -7.174035 -1.5905755 2.2014444 -12.806453 10.010716 8.821474 -7.142474 3.3399825 6.2187476 -1.5012165 -8.815848 7.149542 9.951066 -0.93697053 2.4976726 1.9553621 12.740465 3.985798 -6.6048427 -0.41735122 -0.70296884 4.673353 11.576388 -9.736213 -5.1526704 10.230765 -8.04878 1.8347948 3.8358803 0.85854244 -8.66175 3.2703218 -1.9288626 3.0116148 10.010911 8.564727 12.185228 -3.089147 -11.66516 1.0476612 -5.24268 -4.6270547 2.2669456 -1.5057628 13.086598 7.5931215 -5.8649364 2.5636759 3.4403586 8.857686 1.7584991 0.4773606 -2.468882 -1.2446551 11.501379 7.744837 -7.5033264 -7.958875 -0.73703945 0.06382494 -7.053447 1.8165152 5.0466604 1.9558771 -2.0535645 -1.8748409 4.1622 5.385039 5.3876786 9.41128 -0.2911774 -0.66349006 0.2542164 3.0444727 2.1668038 3.7770233 3.7539053 1.7607763 -2.9352682 0.84781295 4.136022 7.0329385 3.2159853 -3.2951968 0.14356285 -0.8612551 0.9818858 3.2664578 1.2505172 -1.5605828 -2.5326128 -5.0798054 -1.6920605 2.444642 -3.2302036 -1.5677421 4.681031 -3.778303 -2.482939 2.4492555 -2.41996 5.842853 -11.034325 -1.8599093 -6.796632 3.283893 -2.6560578 5.0470953 1.8383062 2.1524978 -2.1433797 -2.0453548 0.88149375 -0.08723015 9.49616 0.42750713 -6.50822 -3.148436 -2.4276636 -0.7875412 0.63551426 -0.8699335 6.2332706 1.8607404 -0.1860497 -2.6571953 -4.2050195 -0.3554293 6.311618 1.4042424 -2.9760664 3.8108542 1.5649048 1.0043778 5.254977 -7.4884567 -3.9030101 1.6122248 -2.2797015 -4.246686 -0.077310145 -1.5221273 3.154441 0.5200181 3.6255503 -2.9691744 6.7458487 -2.1832998 -1.7596194 -2.147506 0.6244169 0.4628836 7.6811676 7.989644 -2.0345964 -4.9490757 2.6460156 -1.13361 -4.0229406 -1.6717578 1.2011646 0.47002172 6.138296 -2.613324 -2.9395213 -2.1000571 7.2454505 1.8936555 4.6261506 -2.4738991 10.330649 -4.3039107 -0.23566474 -12.672107 0.7387207 -1.3684714 4.0495534 4.7829685	Bhas#20 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#20 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#20 and a (3R,11R)-3,11-dihydroxylauric acid. It is a conjugate acid of a bhas#20(1-).
6451155	1.5708394 8.170538 -1.5000188 -3.1947093 -1.0964127 -4.9857607 -7.5023985 1.7778226 -5.582214 3.3303947 6.256215 -2.6620972 2.3985007 3.9635856 2.5103807 -3.3174272 3.7160175 1.7202303 -7.778718 4.0723767 -3.4654157 -0.6703625 -0.9847385 -3.8933105 -1.9005783 -2.5920997 -2.8076284 5.225957 -1.5324879 -6.0411663 -1.8240672 -1.8688468 1.2598884 2.864392 1.0360196 2.5417616 3.384098 3.437954 1.1408473 -0.28394407 -4.33546 3.4919772 4.3198647 -5.0610566 -3.4191692 -3.1188853 5.6693873 -2.883145 -3.1096373 1.0993208 8.143152 -0.40029338 1.9523952 2.9253159 -2.1619372 0.5937114 -2.608199 -4.211556 -5.3059044 1.0862226 1.068424 -0.9228667 -0.8120174 5.972536 -0.70944744 3.3779833 -1.3277678 -0.2710731 -0.72401696 3.029478 -2.6670594 3.1187575 -3.3497899 0.9829781 -0.11439136 0.07261345 -2.6580327 7.665411 3.56346 6.6816473 1.7550093 -2.494707 2.1531994 2.566827 -2.868205 -3.0023737 2.609737 -3.283097 8.784699 -2.0934536 0.46048647 -5.9497576 -1.5790436 1.5923507 0.042202853 2.206725 -0.1707508 -0.4224587 -5.4782057 -0.29174218 -2.3500638 -3.6916955 -3.7257426 -2.6914005 2.391517 1.6862067 1.9797518 -5.986984 -0.087485746 2.9698808 -0.74366915 -3.866289 -4.2401934 -2.0858412 5.45334 -2.3191667 2.4337265 0.6111601 1.3619868 4.315299 -0.36900032 -1.1966002 -5.77538 -1.5943427 8.47756 -7.4992137 3.99955 4.7438703 3.3878548 1.9948094 5.0322957 -0.07730144 -7.977017 2.877773 6.8453403 4.2296085 -2.1566112 -4.334393 0.9171288 4.781022 -1.5491868 1.5643259 -1.0737436 2.789886 8.921676 -6.114072 -2.9666617 2.4094079 -4.719839 2.1106615 7.835919 -4.847754 -10.152076 2.5946877 -1.8951073 -0.09327393 2.5768425 0.53368044 1.8510643 -7.975816 -1.3939842 -1.5741215 -5.1435947 -1.6089461 2.984178 -2.1494744 12.034076 4.2281494 -4.541952 -2.3454504 0.040441427 -0.6312318 5.2908077 0.30297118 3.392329 -4.246996 4.805734 -0.16161554 -6.4159484 -0.09187958 6.015361 0.084943935 -6.184852 -0.57224053 3.9905317 2.36809 -8.383797 4.6008463 -2.529971 -0.029016634 6.950326 -0.6019258 -0.8074769 -3.992917 -3.1510806 -3.2166424 5.6562634 0.551432 -0.26872236 0.47425658 0.25974816 -7.969131 1.2014977 4.511759 1.310073 1.0724927 2.5655296 -1.8772576 5.3678026 5.277393 -1.2880335 6.7169743 2.7335458 -0.15856981 6.2530518 1.8008196 -3.8315117 1.9691298 1.5141366 -0.15164754 3.7156875 -8.800623 -5.110992 -2.5722637 -8.552119 0.1651096 5.095992 -2.365577 2.0229938 -2.3723352 3.4294457 8.468605 3.7334118 -2.28898 -1.4436567 1.152081 -2.3246853 1.1548456 0.6229677 -2.3096328 0.6399317 -4.857288 -4.5116158 1.9953737 -3.6146405 -4.7024326 3.42455 0.2274524 -5.783132 1.3928492 2.5697832 5.505003 4.586519 -2.8096066 -2.8155258 1.3807569 3.5022423 -3.6031318 0.9622188 -6.5014014 -2.9056606 -0.9941897 -7.0092645 1.9974154 -5.1102343 -3.5232794 -3.1903036 0.01374349 2.0661566 3.5877113 1.891997 -2.1828876 2.6069329 8.396776 9.891307 -4.3875165 1.9499815 5.256059 -1.3780172 -1.8289822 -7.2434688 -8.102875 -5.379136 7.8963995 3.3716846 -1.7466286 3.823875 -2.314762 4.0673327 -0.48649582 3.1302578 1.3806345 7.7694507 -1.3174316 2.9308312 -4.630215 2.3732316 -0.32896054 -0.17580086 5.1442084	Isoxadifen-ethyl is an isoxazoline that is the ethyl ester of isoxadifen. It is used as a herbicide safener, especially in conjunction with the herbicides fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium. It is not approved for use within the European Union. It has a role as a herbicide safener and an agrochemical. It is an ethyl ester and an isoxazoline. It derives from an isoxadifen.
9549327	0.37172645 0.75863016 -0.23449016 -3.9074605 -3.442662 -2.6082263 -1.4723067 1.5016799 -1.6466984 3.6148953 4.1670895 -2.187784 2.2404463 0.29462096 1.3858056 -3.2477953 1.27143 -0.9395485 -4.486727 -2.1366868 -0.13081448 -3.2141 -2.0626004 -4.8940783 -1.9583938 -0.53760225 2.3303232 7.328798 -1.6928841 -3.503083 -1.3983946 -1.417602 1.0627382 1.3395133 4.1108413 2.2277827 -0.2542455 2.2804606 1.3291602 1.447914 1.7675884 -0.36516905 0.035794843 -3.142435 -2.429366 1.8177283 -0.1476883 0.12067613 -0.45636877 1.7584004 4.1620655 -1.9660333 2.936514 4.39662 2.4096038 -0.30763304 -0.60168266 -1.3744745 -0.8496877 -2.944958 2.2475576 -1.5447531 0.265786 4.1256266 -2.6923664 2.0652359 2.0039704 -1.0391028 3.2125025 -0.8686749 2.948632 2.303577 -5.6935115 -0.08468288 -2.2844205 -0.8280146 -3.9745238 0.98452103 1.6596243 -1.5667932 -3.008024 -1.42878 -2.2119794 1.9579746 1.8920313 -0.9025495 -1.316432 -0.8862952 1.6086024 0.06146441 -0.93975973 1.2143927 2.9879327 1.7106915 -1.011945 0.05155633 2.7856886 -0.69160825 0.63065684 -1.4447961 2.2819698 -1.7406366 -2.669819 -2.0280268 -2.6098542 1.7421162 -1.0218992 -1.5169451 2.2087195 1.9742544 -1.2031362 0.7060157 -5.1225576 -1.4808388 -0.20850465 -2.0279186 -1.0190104 2.3472464 2.4740205 4.6625643 3.53545 0.024708703 4.1313457 0.7386489 0.61082554 -6.0776863 4.3647475 3.9680524 -0.9251119 2.9265826 2.0385182 -0.53289175 -5.2601366 3.2163444 3.3863423 0.113645956 -0.44215497 0.98281294 8.591492 4.0508304 -2.2829957 -0.24081776 -1.2573419 3.9676764 3.1804113 -9.887913 -1.2196342 1.5707663 -3.680575 0.4302281 -3.1397636 -0.027259618 -5.82208 2.1429014 2.6427376 -1.2195144 2.4017074 3.9657688 6.335304 -2.7993057 -6.792982 2.0741062 -0.059948936 -4.4569483 1.000957 -1.4585662 1.2329375 5.1519194 -4.498247 1.3396153 1.5909642 5.253543 -0.22880955 2.5499513 -2.204694 -1.7172642 4.79835 4.7930655 -1.6675237 -3.159518 1.0137966 -0.25299564 -4.662358 0.09204592 2.1892977 0.5428458 -3.9219239 0.97582686 -0.098035626 0.8433356 1.8982904 5.5465336 2.4173915 -0.9173665 0.01556243 0.7115511 4.4049025 0.20712489 0.998583 1.651143 -1.0762053 0.8572026 1.4205092 3.4171867 -1.1931477 -1.5083759 2.404322 -1.3939072 1.6066917 0.7031702 -3.0593107 1.1246754 0.5306865 -3.519919 3.35617 -0.9706327 0.36904615 -1.7159603 2.6003985 0.30178258 0.6737094 4.3070664 -3.892988 2.0378299 -4.9840574 2.7744865 -0.52591646 1.9956927 -1.1293592 1.2803787 0.5576588 1.9507691 -2.7627888 -2.798863 1.8295338 0.1513406 0.75575525 -3.0733626 -3.0565858 -3.2355447 0.5121555 2.2112522 -0.38105878 -1.4083977 -0.5205276 0.89813954 0.2523905 1.1140294 -2.4824655 2.388134 1.9544193 -0.011142731 -0.2908729 0.85987306 0.29476166 -1.3293827 2.4710903 -2.0361817 -0.5320291 -1.9673271 -0.512825 -4.8535485 -1.7251716 -0.10244922 -0.81449515 3.7513318 1.3090687 1.9586649 2.6106088 -1.3986659 -1.9682821 -1.346717 3.1267056 3.8535345 0.08378005 2.0839813 0.34758028 1.1409365 0.8159602 -0.0819286 -5.7572165 4.6594944 -2.5782459 -1.3639165 2.0461385 -0.75873697 0.079562254 -0.38431278 3.5204613 2.8963006 5.6472635 1.6554573 2.3027017 0.3085516 -0.9267272 -3.9634063 0.508688 1.4479382 2.3876784 1.3732454	Geranate is an unsaturated fatty acid anion that is the conjugate base of geranic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a geranic acid.
3718401	0.08330571 0.1820211 2.0407376 -2.3378382 2.0629973 -1.225853 -1.1644031 2.4858298 -1.1295815 1.987873 3.0070527 -1.8814297 0.06757073 -1.5860183 -0.85944426 -1.7312155 -2.6271234 1.7392988 -1.5333427 -1.009046 -2.931465 -0.7730094 -2.5595639 -3.3246434 0.170066 2.9671178 -0.054793928 1.4582406 -1.5741249 -0.6312737 0.28546965 -3.3108075 -0.70242894 0.8542975 2.016322 0.9357219 -1.3307433 3.8692017 0.5428593 0.8804983 -0.8591318 -5.7617826 -1.1866755 -0.47786808 -2.552902 0.67230594 0.5588676 1.6056085 -1.0563679 2.9673028 3.270259 -0.26853368 3.1410408 1.4678988 1.2341628 -3.012389 1.1277066 -0.57983756 -0.71963143 -0.24830392 0.36360174 -1.9009821 0.89422786 2.411266 1.4035364 0.48787522 -0.9094145 -1.0748807 1.3852638 -0.6602466 -0.53644055 0.23679878 -0.8106962 0.7125958 -0.9151803 0.47608837 -1.0034552 1.4085503 -0.051322676 1.7831273 -2.0971713 -1.1694266 0.5033451 1.8711357 0.13231139 -0.83278763 3.2068317 1.942706 2.5734048 1.0252663 0.9701243 2.515608 0.75296104 -0.97824717 -2.0737321 -0.9465662 0.011138161 0.67001975 1.0081195 0.66188085 0.93056214 2.3095746 -1.319411 -0.8961313 -1.3193539 0.7428997 1.8380227 -1.0597169 2.005494 1.6150286 -1.8541989 -0.060788468 -1.5744232 1.2022444 2.5488043 -0.07417694 0.041854717 -0.9050101 2.2161658 1.396239 4.33665 0.6081742 -3.650359 -0.8215487 0.5427366 -4.6755323 2.3278632 2.416 1.110501 1.1404006 2.855824 -0.9283197 -0.043326795 0.73268014 0.7282312 -0.08334516 2.0252137 0.45586053 4.3555155 -0.23191446 -1.7534114 0.37088728 1.8654716 2.589745 2.7092159 -2.5748272 0.43914288 3.8487308 -2.850304 1.0764233 1.4052265 1.8983614 -2.6863065 -0.8739537 -0.45053592 1.3945256 2.978925 2.5487669 3.9237652 0.6824114 -2.4647312 0.76379716 -1.687746 -2.12743 2.6493285 -1.0219762 0.8827279 2.0632408 -2.7208254 3.7167296 2.0732167 2.7441726 -0.8432275 -1.2192562 0.33538747 -1.168536 3.7441554 0.7842714 -2.7241712 -4.798149 1.2358375 1.275012 -0.2733739 -0.2929963 1.4660501 0.24727562 -0.4257416 0.06054991 2.3879023 2.8065753 1.6393111 5.2465534 -2.4171672 0.33338773 -3.025138 1.122966 -1.531951 2.3547223 2.6471586 1.4350045 -3.5106997 -0.07407777 1.3500983 1.3778846 -0.20898807 -1.9704405 0.13374756 0.72519743 -0.12709828 1.3531998 -2.0435464 -0.20875329 0.89117026 -2.8753674 -1.4435456 -0.8692797 -2.1305313 -0.25459656 2.6467156 -1.2865094 -0.27106738 2.0121408 -0.6776497 1.5057418 -3.8308768 -0.57244307 -1.6882818 -0.6521318 -2.5062358 2.30127 -1.5401263 0.85859716 -1.4264268 -0.24536431 1.2041395 -0.4024331 3.6725037 0.2920853 0.14582837 2.537228 1.1889632 0.30659443 0.8746617 -1.0842203 1.167502 -0.23142931 -1.3644209 0.51890826 -2.3462098 3.0613492 1.5867112 -0.2923032 0.31506634 1.1289158 1.0480337 -1.2792916 0.70599264 -5.1096067 0.019024938 -0.5455941 1.2403462 -0.37683946 0.60410357 -1.4988073 2.1429698 -0.11141224 0.2870196 -0.9866457 3.3865294 0.696267 -2.0850964 0.56494606 0.52655923 -0.15859069 1.8132181 0.70318675 0.14380775 -1.3342769 0.19917743 -0.7211306 0.045765832 -1.5459231 -2.881298 -1.312692 3.805991 -0.09431184 -0.47244158 0.3479731 2.162062 1.4575385 2.717898 0.60103834 1.2537019 -0.92143166 0.9624758 -3.0047922 0.41248557 -0.85902643 1.6549591 0.8080752	Cadaverine(2+) is an alkane-alpha,omega-diammonium(2+) ion that is the doubly-charged ammonium ion, arising from protonation of both nitrogens of cadaverine. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a cadaverine.
4499	2.5790644 10.481875 -3.1468925 -4.5278587 -3.0405538 -7.283606 -7.8103743 1.8218284 0.2976966 0.8769572 7.658444 -6.9016585 3.0993736 7.508544 0.78407127 -1.8055412 2.6954181 0.8043258 -10.5321865 5.155773 -4.011061 -3.1503918 0.11154306 -6.604738 -4.4421487 -3.9025288 -1.0620893 8.769234 -4.1817083 -6.5197372 -0.7060056 -3.628009 0.42095506 6.985265 3.0924428 6.068552 -0.99866974 6.342041 0.03587178 2.630319 -1.9541997 2.3022163 0.082804054 -7.674403 -2.482494 -3.89622 4.5841484 -1.3584502 -0.15404497 2.9113767 9.71672 -2.9147038 2.6229835 6.389835 1.8033668 -3.010137 0.74330235 -5.052788 -5.867055 -0.24622725 -1.0362666 -2.0554128 -0.76118433 5.588062 -1.108243 2.721306 3.1958241 5.6736045 1.9518144 0.9309557 0.13754967 3.5509005 -5.5443735 -0.6082433 -2.4537914 -4.8819027 -8.903723 8.50032 10.634293 10.284124 0.018968612 -5.7362156 -1.278902 5.1493764 0.84045005 -4.6955466 -0.12696293 0.5643444 10.261757 -2.7303724 -4.0272064 -0.6073294 0.23156206 3.5519273 -2.6402552 4.6077704 4.034604 -0.12744518 -2.0429072 0.1829001 -1.0954256 -5.2986126 -5.510657 -2.466378 -0.26631153 -0.42737302 1.5264622 -10.922613 1.2214949 3.7456787 -3.6326559 -4.618681 -6.9333434 -0.7507872 4.602652 -1.361388 -0.14391054 0.4686989 0.74797887 4.5682316 4.615679 -1.0459332 -6.9196334 -5.6207776 8.312151 -10.932289 10.88198 4.4962535 3.0946512 4.646449 5.648968 -4.9911547 -9.988789 5.7793355 5.2955275 4.219834 -0.22861882 -2.675524 7.743879 8.526485 -2.32043 -2.2767828 -5.9947495 1.6021395 11.093367 -8.564474 -2.6320786 8.097877 -4.904535 1.5249921 4.429034 -1.5144283 -13.237912 1.2747784 0.762609 -0.87648344 4.988379 4.165078 3.8834362 -5.920972 -6.2260303 0.64549494 -7.248186 -2.8962657 3.286361 -3.4568172 11.352193 8.398786 -9.711058 -3.452966 2.2245514 5.0222416 5.291513 -0.46949098 2.504299 -4.7421174 9.223593 7.9189343 -4.950579 -1.0989565 4.953001 -0.43783164 -6.0290556 -2.1455767 2.0382648 -1.4326591 -9.937096 7.721445 0.33634472 3.2103198 6.89937 5.4123406 -0.06994268 -4.777259 -6.540466 -4.251476 5.522748 -0.677653 -0.077513024 0.7413804 -4.8770013 -6.3464518 2.5515246 7.366272 -0.38811445 1.4163456 4.049315 -1.0730865 6.231274 6.734934 -2.4237456 4.298059 0.8926237 0.693974 3.1393073 0.10803696 -2.6604347 1.2173223 2.5575266 -0.27589616 2.264839 -6.254042 -6.4560137 -1.2429237 -10.42729 -2.6643775 9.47602 -3.5797203 0.7171763 -4.774933 5.590568 12.246889 -0.055588067 -4.8754983 1.4667405 2.196682 0.21544537 1.0346606 0.6508829 0.4107422 1.7353357 -2.4044867 -2.5370662 1.1176144 -0.9402937 -4.758386 5.992828 2.4769237 -4.439357 2.556713 2.5796382 5.7795115 3.0713897 -5.286138 -3.8248794 -0.47075725 3.6248896 -6.0475187 1.7781507 -6.0994816 2.2262366 -3.1119819 -4.5335264 1.0492617 -4.790889 -0.33759573 -2.6281304 1.37167 1.9088901 2.721791 2.464748 -2.8529375 5.3620944 9.532114 8.954646 -5.158345 5.6475725 2.6472244 1.6092215 -2.0486326 -10.632456 -6.432005 -6.9492726 6.0925956 6.968444 -1.9471139 3.7572467 -1.7285271 3.4797776 -2.2604666 6.034003 3.7511652 9.333909 -6.1825647 4.3209643 -5.5756984 0.75417274 -1.2960606 -0.5123844 6.568332	Methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is a dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an o-nitrophenyl group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris. It is a C-nitro compound, a diester, a dihydropyridine, a methyl ester and a member of dicarboxylic acids and O-substituted derivatives.
71464518	-1.0307924 4.7495065 0.31909415 -11.54902 -3.1848443 -11.191197 -0.5939239 2.5492804 -4.226501 -0.19327408 4.748843 -10.171289 -0.6781645 -1.4015756 -2.7501743 -4.2333603 -2.2615206 -4.2423425 -9.7189045 4.5652013 -10.128556 -6.417529 -3.6031976 -6.8961825 -5.278194 -0.22689292 5.845012 5.833696 -4.1654544 -8.059798 2.6703765 -5.9735255 -3.1431 7.438573 6.237966 5.4677815 -1.6381013 3.7729948 -2.231385 9.834774 -1.5870737 -1.1452245 -3.2343314 -2.310089 -12.228742 -2.024094 0.8708642 3.8695374 -1.5073494 9.208113 7.8352895 3.255229 0.48640192 4.77325 5.5666428 -0.49547487 6.9288177 2.7284546 -1.5818647 -4.985684 -1.0811807 -7.180767 10.001329 7.6299396 -8.077717 5.437173 8.998824 5.715367 -0.8308734 0.07677471 -0.364859 8.773218 -10.585593 -1.3623173 -5.696721 -0.97081184 -6.4778113 -0.18813868 2.3322062 9.475489 -9.767035 -2.0869584 -4.484117 7.9785833 7.127418 -6.002904 0.06989589 5.067409 9.5070305 -0.060204938 -3.0652363 -0.93696964 -2.6155784 4.655768 -1.0866573 5.2852163 0.6710497 2.0910676 -6.598933 4.1100445 3.4409413 1.2337407 -4.093581 -4.3952827 0.6825497 -5.1012135 -5.619715 2.2193868 -2.727926 6.034619 -7.3870006 -7.879922 -7.7967176 1.8231704 0.9632313 -2.1437435 1.8613477 7.471919 2.2631817 7.422626 3.4460313 0.37537688 -5.034924 1.0625675 3.466604 -9.234215 12.7153635 13.103119 -1.3852543 1.7331107 14.051734 0.37528294 -8.986741 8.768411 6.257327 -3.329243 -4.1536922 -0.49193275 14.998892 -0.53391033 -3.5268705 -4.3496733 -0.10118061 6.2199197 10.408371 -14.068989 -2.610983 5.5770984 -7.780373 -1.545245 0.8849618 -2.5511584 -7.6567216 6.458787 0.082837306 -2.7348235 5.321866 5.061875 7.8682423 -4.7240825 -9.138306 0.4965358 -4.0734897 -8.919955 1.6065158 -6.9790716 13.097853 3.8335712 -5.0061693 -0.58194613 -4.158237 9.100314 2.1603386 2.6644373 -2.8364675 -5.665698 13.352674 13.419013 -14.17782 -16.978613 6.7141805 -2.127566 -5.041792 5.456319 6.7904887 3.6710982 -3.051099 3.88185 4.940796 9.521645 8.352114 8.91719 3.1479745 -6.7681775 -0.6975059 -0.62091076 4.989453 4.2733545 2.2872543 -0.87258583 -3.6659737 -3.429184 2.3142016 7.7585144 -1.6437541 -2.6848707 6.8802104 2.8980343 6.2254486 4.548966 2.9877338 -2.434636 -1.1818926 -1.1932104 0.51063937 5.3332057 -7.4898934 0.7268221 4.4539857 0.83578837 -0.3433966 2.6048813 -5.135148 3.8202207 -11.716939 1.2100602 -3.4398148 4.895132 -8.403683 7.399973 2.0406039 3.9772959 -9.586618 -4.0655737 5.7955604 1.642678 5.2395906 -0.31651983 -2.9842963 0.21211544 1.7447726 4.042428 1.6639999 -2.2789016 5.2306013 -2.8829615 -2.6219556 -1.2072228 -6.04365 1.7797656 8.52733 4.5549207 -1.2626641 4.732407 -3.7852888 -1.2425456 7.6320148 -1.4309591 3.093658 2.1881702 2.4033666 -5.7730837 -2.2643712 0.8835708 2.9606009 2.8254042 4.780825 5.016355 7.1272397 -4.3814435 -0.41589844 -2.6568778 0.29018342 4.753419 9.586191 -2.004226 0.87223893 2.6448908 -2.7215817 -2.1990256 -8.29107 2.5775445 -1.1628895 5.5347724 9.957055 0.17126423 -0.9249322 2.5421944 4.5037894 -1.07946 12.732248 -0.92129385 7.5282025 -8.229556 -4.613164 -9.800125 -1.0846968 0.5497164 4.180484 3.1061573	Ala-Leu-Leu-Ser is a tetrapeptide composed of L-alanine, two L-leucine units, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-serine.
135857565	-1.0149382 8.479838 -8.197595 -2.39546 -5.5120497 -2.496102 -7.419228 2.8349438 -4.672243 3.5147583 4.228132 -9.356388 6.908808 16.041994 3.382175 -3.6634026 8.642076 0.21990734 -14.523028 4.7209144 -3.9763086 -2.1625755 0.35733184 -8.833756 -3.9238315 -2.9233282 0.17232513 8.904603 -5.919959 -7.2614713 -5.3063865 0.41966993 3.4111 6.272517 2.8528905 8.298668 1.148067 4.0798907 -0.45089597 1.6736461 0.17893833 -0.88355994 -0.12781784 -7.159168 -4.7635922 -2.8238652 5.731891 -3.626684 -1.1818817 1.5183725 8.503858 -0.7820941 4.0450873 8.587028 0.22107902 -1.4820908 -3.861918 -6.009761 -3.914742 0.9020634 1.4259137 -1.4588051 -2.6353154 6.1605496 -1.7750831 3.8501577 -0.46515894 5.903363 0.9019658 -2.2513814 6.0034995 3.8708153 -8.51199 -3.566016 -2.1999247 -3.8432925 -8.11447 8.818049 12.5508175 13.108076 2.4726286 -7.7994666 3.238518 8.236379 -2.744547 -0.76621574 1.4514947 -1.277451 8.12618 -5.241075 -4.7224107 -0.44751424 2.5390298 1.0104654 -1.8583306 4.6990557 1.9581698 -1.7810403 -5.0680943 1.4394356 -0.6158961 -8.053419 -10.120987 -4.6598845 3.8477175 0.9793569 4.676142 -5.19082 2.235936 1.3591412 -3.9415996 -1.5475903 -11.204464 -5.433008 2.7058573 -3.3912096 3.3747299 -2.0298293 1.4592637 8.964072 4.982554 -2.8998663 -7.2964144 -5.636367 9.491413 -9.800082 7.38451 3.0054471 2.1246672 5.416682 8.087232 -6.2179794 -10.297045 -0.2409851 10.051341 -0.4960807 -0.4326 -4.989858 8.804801 9.658339 -5.3171935 -2.8549075 -1.6130818 6.634481 12.598768 -6.829126 -3.8045862 4.668497 -8.951191 1.0327054 5.6388426 -5.1197114 -22.300163 2.5928009 0.38267535 -4.018766 5.2082725 5.799853 4.439013 -9.507833 -3.0357318 4.6241217 -6.320526 -2.9249942 7.4956317 -2.267324 8.613765 7.30424 -0.6513304 -2.9096432 -2.8854632 1.184593 5.937894 -2.1975503 3.2667944 -2.9932058 9.646799 1.6167021 -2.1572292 2.69195 7.6927094 -1.9260544 -4.8914146 -5.443716 6.8389373 -4.4413056 -14.04704 5.855265 2.5019493 -0.373007 13.823007 5.6888657 0.6650792 -4.9889317 -6.5853233 0.8864196 6.0773883 -3.142237 1.8897352 -2.2278666 -2.4859402 -10.79319 3.972472 3.8288624 -1.5337763 0.7389504 1.846128 -8.251331 9.863618 1.6818026 -0.054148644 14.073589 6.6773515 0.57765824 9.662333 -1.4015582 0.5123447 2.9473312 2.3473196 -2.3811805 0.4938499 -9.226674 -6.4951487 -0.48331827 -14.633662 0.4585935 8.91548 -6.8617225 1.398187 -6.519226 2.3318462 8.920226 4.953766 -6.5392504 -0.16555876 -1.260397 0.6433542 -1.2115281 2.9560804 -2.5367043 3.408229 -8.740963 -3.3501112 -2.0554833 -2.228509 -3.6586642 5.7111716 -0.17644496 -1.8300118 5.396982 4.794566 6.145866 2.030563 0.48170292 -3.2073033 1.1176803 8.295868 -6.6632442 -0.92798394 -8.772385 1.2216152 -6.53135 -9.905873 0.92327046 -12.210658 3.4395494 1.1518579 1.0638103 0.497502 4.411474 -2.2662954 -0.41905415 4.0944414 11.383659 2.9129145 -5.801152 4.9365273 11.038896 2.6776314 -5.962822 -13.888284 -7.3906736 -7.852629 5.209463 6.7333612 -4.6389422 2.5359418 -0.064534724 7.4162645 -1.0841019 0.49658912 1.0554235 9.607486 -2.64673 2.9753637 -2.7894328 3.5787234 2.8965826 1.0111916 4.480682	8-(2-carboxyethyl)-2,7-dimethyl-3-vinyl-9-(phenyldiazenyl)dipyrrin-1(10H)-one is a synthetic dipyrrin derived from rings A and D of bilirubin IXalpha in which C-9 carries a phenyldiazenyl substituent. It is a member of dipyrrins and an azo compound. It is a tautomer of a 3-[(2E)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-(phenylhydrazono)-2H-pyrrol-3-yl]propanoic acid.
46173948	-1.453087 6.5961676 0.4614126 0.23582466 0.40770242 -15.089268 -0.5661786 -0.91302913 7.336136 4.415721 -0.5421635 -4.533985 -8.208441 3.877173 2.4491801 -0.0001626648 4.586233 -6.865831 -18.906918 9.334802 -4.719905 -12.770814 -8.840509 -3.4369924 -7.0464864 3.270264 1.6244445 5.084189 1.3132752 -4.627901 2.4397864 -1.3221959 2.880681 8.594201 14.144294 -0.63390964 -5.8926487 7.4037766 1.4451373 0.0975847 -9.021481 3.6313539 -0.09571093 1.8066162 -3.495468 -0.29191947 -1.2743007 5.583825 -1.8568465 16.397816 5.4064517 -3.4807935 7.7384577 0.90001166 11.339555 0.41458774 -3.4157977 8.335485 -3.6400194 -3.491981 3.72778 -5.422294 2.3700178 5.998064 -6.3358407 0.08520746 3.8373055 4.4476175 -1.9362997 -4.4914794 1.0036446 5.3095307 -10.365375 1.5277038 -0.13275275 -5.522566 -12.901951 9.032424 1.3281314 2.8257 -9.196097 -6.4945006 -4.466647 4.4279346 4.6974306 -3.753803 6.688512 0.69632155 8.419767 -3.081031 -0.83876777 -0.44460368 -1.7418169 4.0096054 -2.9013271 -2.4737372 6.1583557 1.070536 -0.32977325 -3.0740108 9.3789215 -1.0190547 -10.981648 -0.2329194 8.693126 1.819328 -1.6120243 0.6307561 0.50406694 4.7679405 -6.6504407 3.756694 2.569867 -0.70156175 13.207415 -8.906713 -1.3577523 5.384903 7.7939014 6.89946 5.7790227 1.5186319 -10.656242 -1.9100814 5.1941714 -13.815352 14.644661 6.358963 -10.870005 6.2539616 1.7904164 4.0817957 -10.712683 13.549911 17.32083 1.9117358 4.1983027 -2.9225993 12.093582 10.161087 -4.4579506 -0.77804923 2.4674077 3.4221916 16.4719 -4.816588 -7.237762 14.8661585 -10.492069 2.1305208 7.060038 3.7333043 -6.406856 2.8748114 -0.027494356 4.2247005 16.173012 7.5956936 14.028124 -4.1193056 -14.48915 -0.59819233 -7.8635445 -0.11724156 3.2866652 -3.0847816 21.614298 6.4747553 -8.806202 -1.3721226 5.622849 7.9939556 6.92351 -1.9779947 -1.3428159 0.472295 9.764417 10.517502 -2.4817083 -2.1263232 -8.75851 1.449482 -7.5029097 -0.73307663 1.9187258 -2.4972155 3.1352835 -8.195024 4.178704 -0.48263952 5.5236855 4.0076065 2.2355623 4.0616364 -0.71204394 6.573003 1.2823322 1.255439 2.0078082 1.9687549 0.34382486 -2.768901 4.972873 9.218134 4.7530284 -0.3401549 -0.9595602 0.8141986 0.25666782 6.070105 1.944023 -0.808127 -5.4277706 -2.0448372 -3.0792832 7.459177 -1.1974272 -0.13531694 2.7508812 -4.1912203 -0.8321883 -1.8222383 -0.63952553 8.140983 -3.7764883 -8.555239 -9.054825 0.6988395 2.3019028 4.9268346 -0.27392846 1.7913818 1.4325795 2.6386204 -1.6646687 2.9268062 8.130995 -0.39411274 -8.776595 -4.4715204 -2.8531995 -1.7408956 -0.5575033 -0.94327974 4.900835 0.7632637 0.30269626 -4.8261266 -1.8480433 -2.0862076 2.8362014 2.0937154 -4.5990033 6.070214 5.0734816 7.1764374 0.43885237 -12.931364 -2.7271652 3.0722618 -5.264425 -3.921092 0.75006175 -2.0520403 2.2876952 -3.4225187 6.5087028 5.499685 8.4272995 -1.229322 -0.06814149 0.7657927 0.8574596 -0.19274119 11.131685 9.101314 -1.2225186 -6.102882 5.406801 5.2038097 0.86301154 -3.9157944 3.597256 0.31742018 6.610578 -8.928865 -4.6367893 -1.7128818 7.677105 2.1181102 4.251239 -7.605756 13.7879925 -1.4330237 2.4177952 -13.415671 -0.78505737 -2.5950482 5.4318566 2.8417199	2'-N-acetylparomamine is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-acetamido-alpha-D-glucoside derivative. It derives from an alpha-D-glucose and a 2-deoxystreptamine. It is a conjugate base of a 2'-N-acetylparomamine(2+).
5281037	0.89216125 8.882002 -2.5066967 -5.590537 1.1665236 -7.190898 -8.615657 6.925335 -7.396897 5.5582385 5.3934574 -8.571369 3.495803 7.2270384 3.12461 -4.654928 4.0276513 3.6023912 -9.560604 4.8653736 -5.9592514 -3.529244 -1.970836 -12.61317 -1.567727 1.084139 0.28540787 9.321607 -6.305566 -7.9692984 -2.2927914 -0.7778679 3.3063378 5.3145194 1.5133011 7.7525625 3.3919916 4.9420576 -0.3596321 4.5884905 -4.356628 0.7552615 3.4964402 -2.7740746 -6.187605 0.25572976 8.970368 -4.6626654 -2.296222 0.7498015 8.450185 2.3002996 4.6902447 6.1032715 -1.4508743 -1.9058615 -1.7370522 -7.558229 -3.3306646 -2.7639031 -1.2669888 -6.3310666 0.56360024 7.086256 -2.1570911 4.317329 -1.8292443 -1.1552691 0.21008879 2.5375545 2.4654667 3.8012922 -5.7509537 -0.43830073 -4.7051716 -2.2201722 -6.9577713 5.614813 7.1650205 7.6251473 0.41800767 -5.384547 3.3069983 3.6966138 -0.999569 -0.43764576 1.6987716 1.3290949 9.48654 -3.4946482 -3.2198668 -4.0588517 1.6721145 2.167711 -0.07600976 1.5599663 1.0870546 -2.3796782 -6.0213985 1.51339 0.23022828 -4.737163 -7.293939 -4.327901 1.26566 1.0157665 0.5139319 -2.9643734 0.9082277 5.949955 -1.5936167 -3.573035 -10.276831 -5.6762104 4.5379014 -3.8762767 5.7183404 5.135787 2.127931 9.553048 5.052201 -3.118584 -6.174037 -0.8297428 8.451764 -9.036308 9.70182 8.227583 2.0248976 4.072364 9.139357 0.06907536 -11.169498 5.1984105 10.193185 2.4187896 -2.2208078 -4.427447 8.763796 6.1435947 -4.4095554 1.5890259 0.3192193 5.4469266 12.3035345 -13.524143 -4.17345 6.4972396 -9.608345 4.4995294 9.474515 -5.9657965 -11.651534 1.9707444 -2.1497996 -0.7011015 6.0011306 4.7021446 6.7287383 -8.561966 -5.0583725 0.8247538 -6.7747164 -5.4830165 5.357836 -6.482339 14.062538 6.2479916 -3.2041097 -0.7989185 0.18298453 -0.092428595 9.0358095 -0.023506105 2.0521758 -3.0819204 9.009876 2.1234484 -8.040413 -3.4931202 10.695921 -2.595985 -7.1579213 -2.6665244 7.388073 0.94388425 -8.200461 3.6530073 -2.1069415 0.18192263 12.887956 1.0215622 1.0400925 -2.7923698 -5.1338916 -1.8653259 2.6370592 0.38548344 0.9840131 -1.909279 -1.270269 -9.908302 1.2359301 4.2079115 -1.104386 0.9985213 3.6020913 -3.1675286 8.974467 4.503763 -0.094920546 8.470027 6.81051 1.508809 7.83968 1.620066 -5.224361 1.1695938 3.1538844 -4.1318183 2.0591335 -5.5940847 -10.188608 -0.9230045 -12.979448 2.8736398 5.242878 -1.6401205 -0.96133184 -3.476282 1.3501909 9.095585 -0.19333953 -5.1140876 -1.1166157 0.74003255 -0.37478232 0.0027901903 0.16282041 -0.0163097 1.5503985 -6.724155 -3.9785047 -0.056739874 0.5435676 -3.629456 5.3974166 1.06583 -6.1500406 4.413563 6.7401247 6.8040648 3.8454404 -1.4876165 -5.7337666 -1.3214061 7.2124233 -5.285986 -0.9191253 -9.995892 -0.37256795 -6.261011 -7.4066544 1.607694 -5.1598916 -0.34793773 0.5389322 0.5922972 2.7935002 3.4060876 -0.7260529 0.4266548 4.282576 9.955225 10.612596 -4.3186674 0.43018332 4.083758 -2.6916518 -0.7186166 -8.351929 -4.4542084 -4.0660863 4.3346753 4.5327697 -2.237233 6.1340046 -1.3619173 4.1459827 -0.20673275 7.2841654 1.8708109 6.8114357 -3.4309578 2.5658047 -6.698053 2.8817208 3.0037985 3.8715105 5.436563	Eprosartan is a member of the class of imidazoles and thiophenes that is an angiotensin II receptor antagonist used for the treatment of high blood pressure. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, a xenobiotic and an environmental contaminant. It is a dicarboxylic acid, a member of imidazoles and a member of thiophenes.
643	-2.0072076 2.5363147 -2.4807382 0.04689601 -0.4541468 -2.1837044 0.11439201 1.5011047 -0.2550189 0.7312098 -2.2640786 -3.4288194 -0.8301997 0.50013226 -1.5689583 -1.2103378 1.0729458 2.054122 -5.190464 0.6760517 -2.8845158 -3.6905777 -1.2173644 -4.129386 -2.123617 4.135008 0.05893798 2.6174283 -2.167678 -3.8029938 -1.297646 -1.9747727 1.783224 4.744538 3.812686 1.8674853 -3.450811 3.619945 -2.0680895 2.0214667 0.2629769 -0.60461426 -0.90255773 -1.7327559 -5.342094 -1.1329511 -1.0373901 3.6164536 0.37583292 3.5073857 1.6303364 -0.0778608 3.005872 3.3672347 1.5988078 -1.2972969 0.22991607 -0.70273644 -0.44814083 -0.77097976 0.14392272 -2.255399 1.4868801 4.9593105 -0.8952413 -0.69698584 1.5410137 3.4487453 1.3090585 -2.0470912 0.009800434 2.826223 -3.9434917 -1.2162292 0.64214224 -3.3940845 -3.0075212 3.3263867 2.0873404 2.9357102 -1.0386868 -3.055054 0.88251185 4.8106184 0.93720704 -0.11615439 2.2064087 1.1942143 4.496645 -3.295027 -0.6311567 1.9845431 2.0193148 1.0570575 -1.7340232 2.2155595 0.5536855 -0.14305729 0.49099746 0.27066126 0.78237706 -1.0941814 -4.380234 -0.91432464 1.8809568 1.4549532 0.7523464 -1.077193 0.09368395 5.5183845 -2.233034 -0.33283034 -4.2182155 -1.3961868 2.289973 -1.7006409 2.398796 0.57587945 2.1345758 4.752 3.464615 0.74608564 -5.4362936 -1.952388 3.8751256 -6.6879625 6.699497 2.366178 -0.004614004 5.2754703 5.220393 -3.4149115 -3.2251172 2.9894598 7.120436 0.116177544 2.7623084 0.91669536 7.0998263 3.5576348 -2.356116 -0.95903456 0.16564022 4.2915373 5.797432 -3.716912 -3.0419316 4.979893 -4.34535 0.87627923 1.1859453 0.13256131 -8.014056 0.6202764 -1.2816737 -0.6751354 6.996269 3.7099934 6.2595816 -3.7363398 -5.469499 1.9079175 -4.9813457 -2.16398 2.1754797 -1.5830841 5.7962565 4.8732514 -3.8157635 0.27872276 0.23027942 3.5559173 1.7887375 -0.3296868 -1.0134447 -2.219714 4.6493 5.1074576 -3.1407516 -2.0583262 0.20824414 -0.6719684 -3.3229094 -0.95961547 4.5744324 -1.3628849 -1.5917149 1.9157122 3.9254863 1.8792436 4.412371 6.033521 0.40475202 -0.7161604 -1.3278419 1.4266627 2.5481791 3.007566 1.3210675 0.020136587 -2.9072576 -2.704703 3.201017 4.9999065 -0.13784532 -1.505845 1.061839 -0.9486968 0.4694595 0.7502043 1.2980324 1.9399474 2.419927 -4.1523037 4.1010685 -0.0041214824 -2.0781047 -1.1462266 1.2709844 -1.5077364 0.46040863 -1.6872996 -2.6650321 1.6014813 -8.003902 -1.9508531 -1.85085 0.2068568 -2.3788333 0.7347806 -0.19153053 1.0442667 -1.3789117 -1.6384168 -0.6451155 -0.17808229 5.245541 0.19020526 -0.4733157 -0.9178617 0.72100914 -2.3779337 -1.3147143 0.41202185 0.58084416 -2.174966 1.8261282 -0.7825075 -0.67323065 0.89275205 5.9184074 0.4455856 -3.6998522 2.9173443 -0.12743051 1.2741241 4.820111 -4.761597 -2.646154 -2.2773757 -0.84005475 -3.8060443 -3.840625 -0.46369496 -1.4834703 0.2883942 1.261067 -1.8321425 3.9872348 -0.9867516 -1.8797053 -0.9276006 0.7973772 2.526166 1.1986572 1.6035947 -0.71025926 -1.1083947 0.21675771 -3.4358256 -5.0065312 -1.4648495 -0.8379936 0.3217181 4.408461 -2.4695418 -1.7986889 0.6918141 5.9385734 1.6483917 2.5291157 -2.5458431 5.456867 -0.4020768 0.17662348 -4.10666 3.2058916 -1.876469 2.339693 2.8837085	Dethiobiotin is a hexanoic acid having a 5-methyl-2-oxoimidazolidin-4-yl group at the 6-position. It has a role as an Escherichia coli metabolite. It is a monocarboxylic acid, a member of ureas and an imidazolidinone. It derives from a hexanoic acid. It is a conjugate acid of a dethiobiotin(1-) and a (4R,5S)-dethiobiotin(1-).
5359597	0.14681228 0.38189042 -0.014160126 -0.12426086 -0.9652066 0.011327028 0.51402545 0.583593 0.0035832934 0.20572281 0.47340176 -0.087224185 0.19574933 -0.21732327 -0.099566 -0.59454197 -0.24193926 -0.2603526 -0.57737225 0.21345343 -0.74015296 -0.4199547 -0.44120863 -0.20226094 -0.63334084 -0.20757285 -0.111390114 0.04966715 -0.20925333 -0.7235542 -0.6643274 -0.28284496 0.23938727 0.31102556 0.17301632 0.19212772 -0.00877621 -0.04326857 0.46549863 0.41813257 -0.39118302 -0.18547297 0.17270738 -0.10287445 -0.13141604 0.3596859 0.5291398 -0.3407723 -0.65615547 -0.5466455 0.6799112 -0.065555304 0.28439775 0.3979571 0.316984 0.25000387 -0.0891286 -0.54754776 -0.06287032 0.21747994 0.045536295 0.21601683 -0.22150248 -0.27777484 -0.43709755 0.419585 0.5931979 0.0427813 0.10746476 -0.29882073 -0.010089926 0.08806202 -0.19685103 -0.17259958 -0.22746427 -0.31781274 -0.45519418 -0.025207147 0.21080866 0.20252118 -0.38874596 -0.6336738 -0.13153139 -0.06218086 -0.043471366 -0.2197507 0.037809204 0.26271176 0.22937922 -0.03413961 -0.107316405 0.088603824 -0.21901831 -0.008248389 -0.37408134 0.029446438 0.7960393 -0.31122294 -0.29098538 -0.048571806 0.16611882 -0.11685479 -0.22222109 -0.08405671 -0.18006921 -0.09341994 0.0142914355 -0.31240508 0.02632223 0.17911714 -0.30434465 -0.08887994 0.12519632 0.18653134 0.097846195 0.6356927 0.027521424 -0.48271155 0.2938776 -0.027007699 0.06740582 -0.3887573 -0.7498695 -0.12945342 -0.28977188 -0.28283605 0.2699879 0.47657317 0.23024492 -0.10004419 0.3682176 -0.2149719 -0.53565156 -0.013144219 0.17794025 0.1782274 0.6487045 -0.39110017 0.29189023 0.12539443 0.33578032 0.41212335 -0.13958539 0.40645322 0.7753515 -0.17175472 -0.368792 0.66608536 0.3936518 -0.29110792 0.35089087 0.006994806 -0.21569638 -0.2926312 0.11018427 0.21366261 0.19710481 -0.23238723 -0.08245471 0.018057942 -0.13481784 0.29042557 -0.2579818 0.2413207 0.07890639 -1.1659477 0.63091046 0.33146584 -0.673763 0.3741728 0.20591626 -0.05469645 0.24528036 0.0026881248 0.33766556 -0.23400503 0.26477537 0.25341395 0.64633185 -0.20649725 0.01745214 0.1789259 -0.42802912 -0.050291948 -0.33419353 0.25565642 -0.47493878 0.33770716 0.2610236 0.18977578 0.51019335 0.5455972 0.2559012 -0.001143232 -0.2817653 -0.06525657 0.2947008 0.09537897 0.042261034 -0.12066483 -0.46628112 -0.31105328 0.4710472 0.7147 0.13532254 0.2035705 -0.0144100785 -0.12269367 0.29057717 0.28579056 -0.26007175 0.1987522 0.14311978 0.066262975 0.49611986 -0.5014161 -0.19062564 0.04476902 0.05831919 0.5735429 0.41256908 -0.4515074 -0.21823466 0.461603 -0.61810756 -0.34846717 0.22640935 -0.39289075 -0.21727547 -0.20472287 0.13134283 0.5551363 0.2638048 0.28463674 0.1685569 -0.0044373795 -0.114879504 0.10216029 0.32250804 0.02426815 0.23345584 -0.7331214 -0.54410607 0.1330435 0.030181289 -0.13762152 0.44907647 0.42854965 -0.4287243 -0.11548427 0.18665229 -0.22263011 0.34104767 0.19418684 -0.20237926 0.18237746 -0.047497496 -0.25731972 0.24213241 -0.28802675 0.18036088 0.10171262 -0.24706927 0.22920021 0.014717605 -0.29045978 -0.22825341 -0.0071051717 0.57821256 0.025853876 -0.013730556 0.3281167 0.37042028 0.41855225 0.40825242 -0.21087924 0.6525825 0.0040443838 -0.089228645 -0.050782055 -0.015543878 -0.45122027 -0.45017695 0.23224646 0.7241597 -0.5395546 -0.09252405 0.082020134 0.14185658 0.45753813 0.82683456 -0.1628074 0.36199576 -0.2368663 0.4267037 -0.052075297 0.058414347 0.27113083 -0.101188205 -0.24024756	Superoxide is a diatomic oxygen, an inorganic radical anion, an oxygen radical and a member of reactive oxygen species. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite.
71768066	0.009526655 4.461213 -0.994233 -2.9045448 -3.1332073 -8.829914 -5.007029 -0.079663694 2.600806 1.9875187 6.280504 -5.7254257 -0.77931833 11.4689455 4.3128786 -1.1278781 8.290508 -1.4296391 -13.204679 6.6828604 -2.7018833 -7.102865 -2.151535 -3.377608 -2.155654 -2.528397 -0.8394598 8.244267 -1.6588405 -3.7728813 0.5134382 -1.5104625 3.268148 5.5305967 4.816571 2.4813175 -1.124247 5.388161 0.6721738 -0.81660247 -2.6177917 4.3140035 1.2053039 -6.323616 1.93411 -3.3262982 4.238531 -2.6725593 0.28031313 6.406134 5.964029 -3.3204994 2.5518522 3.489334 0.03795389 4.11002 -4.627593 -1.850669 -4.7592254 -1.8551942 0.6856701 -2.7707646 -2.872252 6.591233 -2.7212412 -1.7220218 1.3407847 4.5055966 0.56955576 1.5565454 -0.37441367 0.23307869 -3.0781672 1.6302485 0.43833333 -3.6868722 -7.4051847 11.498233 5.425941 8.712852 -1.978696 -5.6331153 -0.6460378 3.0581791 1.6858623 -3.753865 -0.6151881 -2.7536554 9.300727 -3.7720518 -0.5078045 -2.8747158 -0.76567894 1.625054 0.49084878 2.7369018 1.8794954 0.8765965 -2.719705 -1.524306 0.15205789 -7.4929633 -7.8954186 -1.7150191 6.0789065 3.574166 1.2237672 -7.679847 -0.07290496 1.9756085 -4.490172 0.085672244 -1.417067 -0.6969702 9.247541 -4.16272 0.80546147 -0.5353996 3.8645427 5.41971 3.4477077 1.357054 -5.747749 -2.689111 7.231568 -9.953949 6.6984687 3.6024296 -4.889015 4.547922 2.7687855 1.8175374 -8.926362 5.3529944 11.632259 4.9930644 0.09992768 -0.94626856 5.511616 9.753571 -3.3820307 -1.6249124 -2.8658786 3.0415668 9.247377 -5.0601916 -3.8664887 3.7245123 -4.508036 0.23946176 5.284686 -0.50956476 -11.446552 3.5681007 -2.5606902 3.0440247 6.308141 3.0057034 4.041177 -6.7823176 -6.933386 0.21019104 -2.7028587 -3.4124794 4.889504 -3.176564 14.338428 6.0243125 -7.1976204 -2.3809474 2.9894702 5.738933 4.6031256 -0.76497823 0.04687172 -0.5132488 5.130455 3.4193418 -3.612578 1.9448164 2.262547 -1.4643694 -8.723325 -1.2572491 3.0717 -2.4161897 -6.457469 3.1202357 0.5452795 0.8503117 4.844442 0.34636992 1.4754164 -0.8500178 -2.2409756 0.18791637 6.045125 -2.1726637 -0.5095814 0.6284657 0.9708888 -4.3239493 2.0130997 6.137889 2.3342047 1.4857048 2.0896285 -0.4787078 4.6121917 4.821223 -1.7334735 2.7172198 -2.153592 -2.7013726 2.406779 2.0524886 -1.4688404 3.387607 0.11050418 -1.6519718 1.7405746 -6.5795293 -2.9675143 0.72864425 -4.586983 -3.53747 4.0792384 -0.4518084 3.0886104 -3.0141475 5.150825 6.642603 1.8995106 -1.301994 -2.8470345 0.05308944 -0.48042312 0.9212353 -3.7621963 -3.9024818 -0.07685561 -3.989795 -5.508463 0.64563346 0.5043653 -2.6727428 2.1529863 -0.03672845 -3.1310883 -1.4370664 1.3048308 2.779787 1.456676 -0.17705235 -0.87471735 1.8543069 1.4880916 -5.574166 1.6968418 -3.119499 -3.3485138 -4.486937 -3.8185036 3.5637991 -4.5788355 -1.4014889 -0.59889 0.38647813 1.623358 2.293312 4.423839 -3.6295886 0.13493752 9.365127 8.451903 -0.6293295 2.9067204 3.5645769 1.1317489 -1.2726226 -10.2702465 -5.726437 -5.935559 5.8808346 3.6979547 -5.6334324 0.89970976 -0.4973271 7.4237704 1.4225537 2.3132174 -1.5351876 11.948265 -1.8380038 0.0747976 -7.1520414 1.1545761 -2.3498132 3.672432 6.232066	Globosuxanthone B is a member of the class of xanthones that is methyl-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8 and a methoxy group at position 3 (the 1R,2R,3S stereoisomer). It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of phenols, an ether, a member of xanthones and a methyl ester.
70697946	4.440438 6.349794 -1.2921591 -2.9987903 -3.1888895 -3.8505878 -5.002343 0.9030098 -0.14890939 7.393508 5.606049 -5.108533 -0.11067678 8.872627 1.459002 -2.1081798 11.140648 -1.2113348 -9.589917 3.8718605 -2.5775845 -8.061796 -4.1304812 -0.10709188 -4.6699753 0.18720931 0.4131781 9.102368 -0.5367132 -3.57631 -0.22645324 -1.1497262 -0.70946866 6.100547 6.2783213 -0.25020048 -1.9777647 6.5570426 -1.575726 -1.0576164 -2.9811697 1.1341099 6.8571696 -5.4686236 -3.7086463 -4.155194 0.54268384 -0.9349997 -2.297522 4.76559 6.1663604 -3.6293178 5.280713 3.3980756 1.6813924 5.8796144 -0.7050642 1.9948225 -2.4591331 -1.6361786 6.360234 -4.417301 -3.2964563 8.29693 -2.3723516 -2.8878736 3.1262996 5.011278 2.7541914 -1.8378433 -3.1013176 3.0319753 -6.3484564 0.46807414 2.7815444 -2.8654213 -2.3496883 7.09803 3.7926826 5.564027 -3.1129053 -2.9968987 -1.5991287 6.078363 2.9461381 -4.118241 2.5427527 -2.7957232 7.9111958 -3.5582068 1.8026682 2.176026 -1.199256 1.2281086 -1.9900602 2.954259 1.759565 1.4888258 -3.475955 -2.8939674 1.5015441 -6.57005 -6.6952596 -1.9239805 4.548748 4.341466 -1.9327987 -7.917725 -1.9028778 7.090118 -5.917893 0.24568145 0.8375123 0.57017773 4.655655 -2.1504452 0.71758485 -3.0891182 4.4175186 4.090129 3.20195 -0.18817048 -4.6419897 -2.0298595 6.617896 -9.233582 6.4899883 1.0562619 -1.8492445 6.5805426 2.8537674 -0.3588356 -6.923864 2.5563228 8.652731 2.4662588 3.0162027 3.710434 6.6007204 7.5032325 -4.053446 -1.7243465 -0.7265438 2.9520779 4.5360317 -4.1297226 -5.3650136 4.2346334 -6.218917 0.6959241 -0.28781307 -0.4991396 -8.3543 1.7734058 0.69008565 -0.9230349 5.447446 5.450237 5.6998367 -4.3260317 -5.6952667 1.158688 -3.4931507 -3.866754 -3.147731 -1.1569186 8.42991 3.7652893 -7.1526175 -2.265349 -0.20917673 4.7155704 1.0011336 -0.8385317 0.5026956 -3.8577478 3.1125178 4.3220215 -1.871583 2.239522 1.2913452 2.647569 -4.5445175 -0.22982161 5.69201 -0.84869397 -8.552567 2.6024299 2.904759 2.8161845 6.514336 4.0607567 1.4413848 -4.1997705 -0.10083589 0.8690521 7.6829486 1.1120713 1.9121732 3.127264 -0.36903888 -2.1392863 3.3362255 6.029947 1.2162644 0.66154236 3.6058822 -0.971132 3.1133869 5.397356 -0.024299286 4.0383625 -2.3546612 -6.763762 3.4217947 -0.048750184 -2.692146 -1.7887442 2.1907387 0.474389 3.574785 -3.4248972 -2.7494571 1.661711 -4.504079 -4.0615005 -0.9111045 0.50809103 0.3521203 1.1208154 2.4851656 2.43723 2.0221982 -5.145173 0.7025639 4.1114545 5.3836207 -0.8685459 -1.7679023 -7.5208693 -1.613981 0.24352747 -4.3298507 0.58854496 -4.2430696 -3.8659408 0.1077582 2.0588102 -2.7209067 -3.599492 3.0429385 2.3381753 -3.4756308 -0.096778415 1.8428123 5.394191 5.3729005 -3.8493588 0.6348789 -2.0981739 -4.5466137 -2.5806453 -3.5978966 1.0566354 -3.4226372 -2.9227142 1.0719798 -2.223986 2.2923324 -2.3003461 -1.0267936 0.29149634 -0.68436736 5.7204747 5.5947585 -0.24725375 -0.16043039 3.0271406 0.05345478 -3.632893 -9.029013 -3.4008489 -2.6289732 2.1379478 1.4211357 -4.294137 -5.9116755 -0.2609954 6.929818 0.5243312 2.4685724 -1.7489167 12.132581 3.0062447 -1.635522 -8.685514 4.8225183 -2.8387153 1.2445638 7.855385	13-hydroxyplatencinic acid methyl ester is a polycyclic cage with a 3-methoxy-3-oxopropyl side chain. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ketone, a secondary alcohol, a polycyclic cage and a methyl ester.
36688118	-2.882476 4.255076 -1.1365829 -3.9686258 2.063486 -7.478754 -9.5784445 1.6179959 -5.221566 3.307539 9.656253 -9.558348 1.0502591 8.555703 5.9266553 -3.6087484 0.79064333 0.9191827 -13.64084 6.4119167 -6.8743877 -1.6841003 -0.21913642 -8.658822 -2.2036235 0.63562405 -2.0864944 10.815341 -5.8917103 -4.1149464 0.61486995 -3.1291294 1.6384014 5.3566027 0.46577448 5.2105055 0.49488676 5.704333 -0.8957615 -0.8923725 -3.4951444 1.2168858 -0.21650827 -4.734936 -2.0961285 -6.1227508 8.894799 -5.8913517 -0.894084 6.302802 7.806924 0.69505906 5.0057554 3.8079095 -0.7876072 -0.10640507 -3.4687455 -3.5212457 -6.2845936 -2.8283365 -2.2063272 -2.5292287 -1.8493332 5.335972 0.19299158 0.5073524 0.9507977 -1.9384215 0.9873653 5.261292 1.3143113 0.9418217 -2.7758167 2.6205235 -3.6658003 -1.5967746 -6.1275196 9.528554 7.9949017 10.724101 0.9658371 -2.891048 0.0689432 1.657811 -0.861835 -3.308302 -1.1371237 -1.1759679 13.547747 -0.9540851 -2.8637884 -5.8899345 -0.42843616 -0.06286283 2.5866957 3.4864838 3.3203275 -1.478599 -4.032058 2.6499348 -1.5252918 -2.9960072 -7.3805833 -2.501112 1.5135292 2.194717 1.3450747 -7.243384 2.4563284 4.752961 -6.1751394 -4.232676 -7.187843 -1.0736408 7.314756 -1.2271885 4.426253 2.133233 -0.30746132 7.315027 5.921662 -1.2245331 -6.888177 -1.5583645 8.822125 -10.958371 9.232471 6.352585 -0.50973237 2.7623568 9.236213 -2.3032813 -7.3957396 5.503509 6.8110127 3.86992 -0.3738552 -3.8389423 4.148924 3.9087892 -6.274488 -1.0692377 -1.5776377 2.7482204 12.095595 -10.365646 -2.0746162 3.777337 -6.215418 3.5178795 9.21809 -5.0495186 -10.70541 0.8500201 -2.5849712 3.3381686 6.265481 1.4888495 4.1581097 -5.6112227 -4.7677655 -0.88240033 -6.17525 -2.922707 9.7905245 -4.319648 10.075193 6.6501446 -5.2258596 -2.8489025 2.767746 2.0724995 6.0995283 -1.7157922 3.1494405 -3.2333095 7.8521657 3.8740196 -9.798904 -6.163336 6.8413305 2.68881 -5.4224563 -3.016462 6.176815 1.8765492 -5.892589 5.07729 1.4484154 3.7496336 5.208208 1.6358299 0.68050873 -0.9820796 -4.343724 -2.5516956 1.9684807 -0.6644326 0.72049826 -1.2073643 -1.1089021 -10.127725 4.7080564 5.7851567 0.6121317 0.11308159 -2.3636208 0.16110115 5.753385 5.9558644 -5.4947157 5.5269237 1.8426998 0.01497601 4.8054686 2.2676778 -3.563587 4.714245 -0.12292081 -2.3533523 3.6922991 -8.78435 -8.984712 -0.8863002 -11.026381 -2.0664856 6.930702 -1.5249975 0.6829751 -0.94386 1.6435816 12.627197 0.10012139 -3.7800205 -0.43971488 1.6955268 1.3496628 0.9043066 -0.08707456 0.49430144 1.6444032 -3.4917617 0.3134494 -0.9819292 -0.05045113 -2.1140819 5.497777 -1.7035648 -4.8433456 4.0104547 -0.24861126 7.1746497 8.525007 -0.022567675 -7.7107415 -1.6309681 2.168784 -7.127032 1.2027321 -5.6938686 0.8727438 -3.8563397 -4.491571 2.0499153 -2.5980473 -1.5017551 -3.1193092 2.7270758 1.5347294 5.534685 2.7991564 -5.406359 1.7126411 8.049029 14.598302 -5.605886 3.4923844 3.5715628 3.0441518 -1.6529173 -8.694868 -9.614573 -9.662796 8.043128 11.446432 -3.7661216 7.5946565 -0.7052197 7.6197953 -0.4953482 5.8888826 1.9118614 9.068915 -6.1484785 3.390876 -4.9036207 -1.4151663 1.5983897 2.6275833 5.787676	Tamsulosin(1+) is a secondary ammonium ion resulting from the protonation of the secondary amino group of tamsulosin. The major species at pH 7.3. It is a conjugate acid of a tamsulosin. It is an enantiomer of an ent-tamsulosin(1+).
122198271	-1.7777365 6.2545147 -3.6595685 -5.200066 -6.6466727 -8.979198 -7.2469234 0.35265383 -1.0915171 2.6409168 6.0112863 -11.0403185 1.6835932 8.760429 1.5818188 -3.4907537 0.8323522 -1.9584606 -14.80097 4.007466 -6.5098805 -10.664306 -4.2179995 -4.1535816 -6.652762 -1.3668191 -0.3170514 11.582809 -3.0859768 -7.93787 1.0665183 -6.849497 -2.9149895 6.8161035 6.9064894 6.042773 -1.9277717 3.3980637 -1.4703227 3.4316127 -0.32742283 0.43973613 1.0754137 -6.7167487 -4.98344 -5.187738 0.736943 -0.17455794 -0.077884406 6.7350044 9.326115 -1.062369 2.419296 4.641953 0.9326089 0.5147284 0.9360438 -0.7727696 -1.8260084 -3.2855368 -0.6929107 -7.843357 -0.24211335 9.10888 -2.1570644 2.3382406 7.568443 6.710507 -0.975556 1.7813848 -1.5756816 4.7667136 -7.544883 -1.0514332 -1.4316909 -1.6157008 -6.4913673 9.838845 4.3726773 10.189572 -3.3778336 -0.10073432 1.3724633 7.568792 1.9698288 -6.2282653 3.4126496 -2.2114289 14.558049 -4.0727763 -2.4538498 -2.52475 -0.21583402 -0.6887254 -2.676437 7.702083 2.1419766 4.325286 -5.4816036 -0.5027054 -0.038166806 -5.8407927 -7.551898 -3.826195 4.4145193 -0.6182828 -1.2852926 -2.6319733 -3.4479272 3.636452 -4.2736316 -5.409996 -7.1444063 -2.0848203 4.538495 1.009902 -1.0727035 2.0608315 4.6965446 6.2399435 2.723606 -0.224265 -6.1579156 0.23714375 4.148156 -9.236361 10.633026 7.6745195 -1.5998633 1.1848243 9.966323 0.51102304 -7.731971 1.862644 9.378208 0.92796385 -0.34531164 1.3143959 8.342755 5.2224107 -2.937941 -0.28643653 -6.0178523 3.5122528 7.0714397 -9.923072 -3.201144 1.2317282 -3.4320168 -3.2178667 -0.039794378 -2.943454 -15.441634 5.647782 1.9011225 -3.3699262 5.1868668 5.2795715 3.4299448 -5.570057 -2.5165884 4.3357406 -0.96147716 -6.3548703 2.038554 -2.4619982 10.810974 4.510607 -7.3074884 -2.7309406 -1.4632663 8.48649 1.8935237 0.8561639 -3.728776 -4.555278 6.6809373 6.779092 -5.416372 -6.220994 1.1741731 0.67470026 -9.714932 -1.9201064 3.6563952 0.20746575 -10.35218 7.635527 3.5234728 5.5179453 4.7701735 6.627564 0.14279051 -4.36978 1.9991322 -3.253755 8.306544 0.6452817 0.49461696 0.7596871 -1.1835506 -3.7047853 1.0991403 7.059176 0.12702715 1.4030147 5.3359246 -3.849344 6.8839035 3.1571193 2.9359121 1.7563379 1.2585225 -1.7969967 1.3149999 2.7169752 -3.499911 1.6353341 1.591967 0.08618356 0.7669514 -4.8282294 -2.3159137 1.9968946 -9.945079 -1.4175302 1.0529767 1.9115859 -1.6059389 1.908409 3.839781 7.0689764 1.8361676 -6.565141 6.7704897 -0.6010185 2.02792 -1.5087982 -2.48083 -5.577823 -4.9173875 1.0791856 -1.4114385 0.0906072 1.8221123 -3.9889226 -1.0027277 -1.731592 -6.9700823 -3.5299633 5.45239 2.0044153 -1.6017722 1.6713972 -2.0862 -0.631618 2.9160872 1.0428011 2.2938893 0.20556699 -0.4039712 -3.9301357 -4.3446107 2.6881614 -0.31101593 2.086164 2.9915063 1.3999625 2.886774 -1.4627177 4.172693 -5.124819 -3.1549687 5.5114765 7.43301 -0.898048 2.986796 6.169532 2.0647256 -4.2864704 -9.796732 -0.12357174 -0.75319785 9.278401 7.118011 -0.6198217 -4.43233 2.9664571 4.679581 1.0279343 5.0402856 3.8027189 9.157098 -5.006643 -3.1197526 -10.369321 2.1173427 -0.94341874 -0.9931438 6.3747096	Azanigerone C is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(1,2-dihydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide, a glycol and a secondary alcohol.
173553	2.085651 2.4225702 -0.35909593 -1.8808792 1.0817144 -4.390136 -5.6978545 6.3610573 -3.233718 4.9739475 7.9623947 -6.5318756 -4.7472725 5.7699037 1.4255465 -6.864723 0.47273886 0.6767671 -5.225434 3.6217582 -8.410125 0.7898252 -7.979651 -6.9118023 0.7151281 0.3632502 2.1494484 5.827559 -8.7202635 -2.1392665 -3.4876187 -1.8328514 -2.61366 6.2991343 1.0806999 1.5401988 0.49467832 5.7959433 -4.4749746 -1.8362677 -4.0979323 -5.7850056 5.098373 4.426701 -5.6710835 3.5976753 5.49863 -5.0221233 -3.8744879 1.3926028 3.258132 2.3101075 4.1251345 2.33878 -5.3230124 2.3847976 -3.5913334 0.09812388 -4.3222456 -3.4716368 5.729395 -0.83766663 -1.5626915 0.2798409 -3.0505674 1.3537087 0.09723536 -1.2403722 1.7697825 0.73500115 3.0737658 -3.355921 -1.1315782 -1.2844365 -2.2135847 -3.902202 -0.31574464 8.736038 7.467379 6.8993225 -1.0763663 -6.3269815 -3.2083724 4.110658 1.0994954 -4.760138 -2.8601828 4.8275976 8.591534 -0.18798122 0.03103695 -0.40533668 -5.77521 0.6514014 -4.890008 5.03857 1.9055914 -2.621985 -2.9763174 6.2379675 -4.549684 -0.5067189 -7.002195 1.7889299 -1.956928 1.750627 -2.003892 -3.0100038 1.9099848 3.1797452 -9.697189 1.2364576 -0.1300583 -2.9041162 6.649469 -0.2542621 -1.7104303 -0.29615852 -1.3285315 10.587279 4.648669 -0.21251541 -6.1239424 -1.4384539 2.4248717 -4.745138 7.65871 2.3755794 3.5265994 4.5494175 4.320733 -3.8447757 -4.4436474 4.998722 2.7276232 -1.91377 6.777784 -1.6125444 3.8803978 2.5064547 -5.698596 0.2698491 4.7595954 2.2879786 7.952884 0.7312558 -6.59576 8.201676 0.13680138 -0.60722214 3.739526 -4.6669817 2.7155066 -4.6846595 -0.8763075 0.147725 2.034053 0.60018384 4.145765 2.152343 -2.064112 -0.55072254 -9.796017 0.32833186 0.6808338 -5.7658024 5.743995 0.79317534 -3.5849178 0.37475547 3.266896 0.60773385 3.1950943 -2.744886 0.0709417 2.4070854 4.875942 6.7262783 -4.6522136 -3.2202184 2.8496192 6.6098933 -3.9624484 1.4094704 1.7363536 3.3425562 1.6012098 3.1066446 1.0648886 2.92926 7.211606 5.204697 3.7746341 2.6599486 -5.478883 -1.3337433 2.3364193 1.0229164 -0.35061413 0.55408764 -0.25579005 -7.467739 4.6445937 5.7066483 2.6613557 4.296373 1.5977489 -0.47379482 1.587701 6.6235986 -2.514112 -0.7850976 -1.4835359 0.93256664 5.5260983 -3.8353868 1.0259075 -6.1713953 -5.213752 1.1133975 1.1552113 -3.1727593 -5.193852 -1.7224176 -2.8998508 -6.8406167 -0.11571899 0.9177189 1.8175492 2.4530427 -2.7412324 1.8955551 0.31553754 3.578671 2.2414122 -0.2858147 2.4649444 0.9837163 -1.7613435 -2.3766508 2.3679886 -6.219426 -6.4902043 -1.275292 -1.7791508 1.4039319 6.7240915 0.23874804 -5.1597238 1.4825056 5.996713 4.9877105 6.8889217 0.5240019 -6.4351344 -0.8600455 1.300778 -4.9651394 -0.111006856 -5.3503513 2.770146 -2.3986974 1.5250657 4.096993 -0.560158 -3.2796245 -1.2937939 1.8252532 3.784687 4.8791494 0.38383642 -1.5529189 0.4496033 8.304614 9.494428 -0.80060416 -1.1355295 -2.756365 -1.7308062 -3.2278278 -6.46101 -2.3648698 -5.6003695 -0.008382678 10.418367 -4.9316607 3.2400017 -0.1566093 5.927934 2.2340355 8.261079 -3.3242588 8.686752 -2.9814134 0.44759935 -5.171494 -2.340293 0.8861041 5.7183924 2.098491	Disodium PIPES is an organic salt, being the disodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has a role as a buffer. It contains a 2,2'-piperazine-1,4-diylbisethanesulfonate.
29919280	-1.2342005 4.71471 -2.3099632 -4.436213 -2.9038682 -1.9966319 -5.72506 2.017014 1.7444191 0.67715716 4.260707 -6.148758 1.3092548 8.9969225 1.6680568 -2.8530452 2.278417 0.36031336 -8.759442 2.4475863 -4.4167323 -4.696341 -1.7844278 -3.642067 -4.8874693 -1.304954 -1.1557415 6.7232113 -2.9815264 -6.435464 1.0611776 -2.592461 0.5711081 6.4087744 4.246969 4.628898 0.9662853 2.2668788 -2.0372767 0.58909667 -1.5601002 1.823254 1.2192183 -6.645692 -3.4386084 -3.356641 4.946667 -0.6162194 -0.20517455 2.376882 7.353932 -2.5923758 3.5085192 5.303418 -0.62561285 0.27484655 1.9442008 -3.4616873 -3.2232947 -1.4274378 -0.6946478 -3.8878243 -1.6007799 5.3970523 -3.7510803 -0.6201489 2.9712214 4.511315 -0.36725026 1.7973775 -3.1097524 2.3233945 -6.0409884 -4.219721 -3.030377 0.13402282 -4.0612326 5.622477 5.124359 9.41575 1.3578106 -1.6033258 1.7222776 4.253179 -0.34327292 -0.11234054 1.2699969 0.10347018 7.184411 -3.0870738 -5.629574 -2.1600354 -0.94945914 -0.19466041 -0.42544836 5.1788096 2.653155 2.9498744 -3.9688096 -0.01816617 -1.1075819 -6.6154757 -3.5689332 -1.8784647 3.0655227 -0.73912513 2.108255 -5.175526 -3.0208056 4.935318 -1.8870015 -3.632844 -5.8787365 -2.913904 5.4561443 -0.44564492 3.3047667 -0.2422863 3.5775726 5.3471355 4.522547 -2.5819387 -7.148197 -0.42617527 6.499972 -7.316083 10.100508 3.0672243 2.8870552 2.4466825 6.420117 -0.96110266 -7.8182993 2.9671621 8.0553665 3.669678 0.20763753 -0.37949902 7.775097 7.8644233 -3.0119188 -1.0699455 -5.563679 1.5263093 4.808499 -8.128683 -3.6483123 3.0344105 -5.0862627 0.1537609 2.1658607 -0.52345246 -12.408788 1.4758437 0.9124473 -3.4114091 5.3618145 2.8928726 2.7219281 -7.167097 -1.4195582 0.68133414 -5.349384 -2.1999133 1.2439662 -5.7620606 8.918097 3.030287 -3.7508495 -1.8721502 0.18294673 0.7695453 4.9322915 -0.7383997 0.0044935793 -5.465534 2.0783806 3.9459937 -0.88745916 -0.45511562 3.1426075 -1.3739305 -1.9993576 -1.643289 4.5417423 -3.0960288 -6.2107153 8.99512 0.14799318 1.9781212 8.649846 3.0337086 -1.1820433 -4.255421 -0.82635057 -3.7498736 1.8848314 -1.4027022 0.5375168 -0.77798307 -0.47555923 -2.8312907 1.0530653 6.9438457 -3.3232033 3.6751983 4.126647 -2.3187735 5.950106 4.2842855 0.5702256 3.9759276 2.352502 2.4576976 5.0742636 1.7780129 -2.279876 4.617868 -0.21413648 1.2946615 3.4136791 -10.8827505 -6.451363 -1.3019984 -8.435022 -2.0200994 5.7693634 -2.6591895 0.07581219 -3.5313394 -0.008117169 7.9596524 -0.46959507 -4.9783645 2.575025 1.0124497 2.8921413 -0.1908975 3.3829887 -0.69273454 0.7419741 -1.7268184 -3.3900127 0.8755244 1.2260331 -3.8678303 4.4606442 3.8353887 -2.6232991 -2.4462445 4.602603 1.6198826 2.0041022 -2.1392999 -4.047861 2.0668423 2.5965807 -3.6132212 2.8799627 -4.3536835 -0.7114656 -1.985378 -6.4658995 3.7371218 -3.415338 -0.03521894 -0.92026395 1.1312819 1.5871328 1.5736994 3.3497972 -1.6909046 1.2881804 8.876939 8.899024 -4.6146374 5.2741528 3.5981503 -1.7472305 -2.9956481 -5.349962 -3.705509 -3.458597 5.48118 6.0500846 -2.3844862 -0.9917846 0.6234278 3.1748147 -1.8965266 5.780787 2.0165477 7.5481386 -3.8786337 -0.91152996 -6.6715727 0.2898919 0.823346 -0.3872074 4.978618	(S)-imazamox(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazamox. It is a conjugate base of a (S)-imazamox. It is an enantiomer of a (R)-imazamox(1-).
59053147	-1.8040954 5.988623 -5.7690277 0.6730879 0.09345549 -6.543103 -4.21098 0.5941058 -2.2604172 1.21053 1.6397023 -5.9024405 1.0600694 7.6644244 2.5574784 1.5856469 4.3802567 4.4386516 -8.460759 3.967547 -5.783413 -5.209497 0.052179217 -6.329894 0.12779576 2.5304995 -1.4733527 7.4376473 -3.041999 -1.8213198 -1.7275703 -1.1804165 6.0243177 5.126583 1.9737818 3.2437332 -1.1846054 -1.7173367 -2.134874 -1.5107379 -0.06433967 1.3421173 0.12577513 -4.955699 0.2785095 -3.8375592 6.9415236 -1.5439955 1.3269258 5.139632 3.7290995 -1.4865308 3.8167686 3.6043901 -2.3022928 2.0503113 -5.175617 -3.2943401 -3.4763834 0.09424266 -2.8018584 0.8501837 -1.9377325 1.7314259 -1.8327663 -1.7795675 2.3660636 5.55095 -2.8282325 2.6924024 2.5858226 3.561082 -0.5375121 -3.0471544 1.7617259 -6.003671 -7.242717 9.816206 10.460709 7.892415 3.0440893 -5.359137 1.7051597 3.300939 0.26847267 -1.3446339 1.3259617 -3.450265 10.357108 -6.1606126 0.21784937 -7.381461 -2.0043368 0.65031075 -1.6225296 4.89049 -0.9296151 -0.15246235 -5.7070765 -0.9627087 -1.4240093 -8.583721 -9.086299 -2.442842 11.140136 1.0014865 -1.7357222 -3.789308 0.25470975 4.2845964 -4.678471 -5.304042 -3.135498 -1.134831 9.177951 -4.6902366 3.521274 -1.6131265 3.8779328 7.150785 3.5068104 -1.4785824 -7.619067 -3.4035919 11.389679 -7.78603 9.091992 5.3019614 -2.597684 5.1242514 5.0107293 -2.0846977 -8.253094 1.2141737 12.562912 5.742063 0.5566982 -3.0178814 2.1372986 7.839374 -2.2918746 -3.2554924 -0.59845495 7.079127 8.716701 -3.6263418 -2.864986 2.3237476 -6.2287464 0.94793606 7.6548977 -3.717232 -15.095079 1.3375849 -2.3953862 -1.5353247 9.1991205 0.0010800436 -1.4118133 -8.4896145 -2.2532244 1.5225211 -7.6461377 -2.2852252 5.3729258 -4.037668 11.24644 5.1960707 -3.1863494 -7.1272573 -3.4819593 2.295397 6.539942 -3.6845117 2.2817187 -3.6892402 2.4011397 3.9010515 -3.1730368 5.8932676 4.8056917 -1.9429734 -8.64571 -5.725376 5.390539 -4.1549993 -4.887823 4.1373606 2.1366866 0.5421363 6.130742 1.6043541 2.2672038 -0.49193418 -7.9934874 0.8885767 4.2057233 -1.8341465 -1.9197211 -1.1849996 3.1013417 -11.20583 4.4131384 4.0038853 1.7585901 2.7980728 -0.8903549 -4.6493397 3.7118835 1.2185595 1.2416518 7.999419 2.7185543 -0.29984415 6.6239214 2.1555753 0.29097283 1.1357116 -3.0718322 -3.7800498 5.663574 -11.425388 -4.7974157 -2.69851 -8.207187 -3.3834705 5.304424 -5.4383273 0.95993996 -5.19212 2.9654317 7.922867 6.129455 -1.788684 -2.6548033 -0.8609712 -0.86643994 1.7175956 2.6625876 -2.650752 1.0032061 -9.360915 -6.270099 1.5762782 -0.4461203 -4.6161103 3.4549923 0.11848598 -0.75819767 1.4841595 5.063976 7.493395 1.0205692 2.0513735 -4.760453 0.90889275 5.920838 -6.647181 0.6171633 -5.604602 -1.760972 -4.7813573 -8.559243 3.1259189 -10.202439 -1.5548109 0.31628346 1.0752089 3.0166168 5.1839843 2.7523334 -2.7202444 -1.9528438 10.556437 8.030726 -5.619622 4.3979726 4.574423 -0.8279685 -3.759057 -12.12163 -7.8791165 -4.902889 7.7427073 6.0220156 -7.375578 -0.54622036 0.6323701 9.6441765 1.5512166 -1.3914139 -2.272068 8.307997 -2.766797 1.4367216 -4.635329 5.9730606 -3.3112445 0.9743167 2.9358702	Mycocyclosin is an organic heterotetracyclic compound obtained via intramolecular oxidative aromatic coupling of cyclo(L-tyrosyl-L-tyrosyl). It has a role as a metabolite. It is a polyphenol, an organic heterotetracyclic compound and a member of 2,5-diketopiperazines. It derives from a cyclo(L-tyrosyl-L-tyrosyl).
91860830	-5.359861 10.95579 6.20149 -5.8872633 -2.158522 -24.870554 0.06629044 -0.15499315 8.991219 4.5591197 4.1932354 -8.256174 -10.521884 5.407506 3.554921 -2.7296617 4.018669 -9.9168825 -28.402746 13.206662 -9.818749 -17.842518 -11.975566 -8.201046 -9.501182 2.740316 5.115766 8.000088 1.1153588 -10.115783 4.648205 -5.923861 0.92144966 10.879817 18.985746 4.1850877 -6.458175 12.672836 1.3963511 2.4069808 -10.621659 2.5552595 -3.3311758 -0.88496745 -5.6165195 -0.21368095 -1.1399201 10.473035 -2.075442 24.87037 10.639761 -1.595387 11.259726 2.8545687 17.218607 -0.58126926 -0.119526446 12.163598 -4.716399 -4.81326 3.6940734 -10.544567 7.035866 8.702015 -8.562288 1.8305025 8.410656 3.2340295 -1.4481521 -5.931842 0.84666735 8.064082 -12.85925 3.6353707 -3.9692533 -5.8975663 -19.082434 11.510232 -0.33773327 4.861055 -13.613262 -8.611713 -5.5958376 5.6550636 8.318254 -5.9207807 10.955979 5.700652 14.181997 -2.3614593 -1.9627702 -2.2746084 -1.006015 5.476742 -0.60255706 -0.9708173 7.580691 4.872553 -1.8390756 -2.3333385 12.347587 -0.094656415 -15.127462 -4.362542 6.913575 0.24778213 -5.413625 5.4154572 1.5412076 6.1485715 -9.465393 1.6117086 -0.29641068 -3.0173485 16.08691 -11.340539 -6.44857 8.805036 10.836833 10.99088 10.233051 5.882084 -14.367659 -2.9846883 7.768844 -20.732817 20.046633 14.474844 -13.261568 9.171623 2.9561331 7.7694936 -15.993302 19.282137 23.689236 2.2397552 2.3260942 -3.8278024 24.490435 12.619052 -10.402134 -1.7311857 4.5983276 8.382426 27.188976 -15.016424 -7.473801 19.166807 -14.836034 2.0838137 8.689446 4.32176 -15.015109 6.7748604 1.8528692 5.453017 19.980354 12.7797 24.269396 -6.1901083 -21.680918 0.04876733 -10.1021185 -4.8508754 7.134 -2.5854259 31.58964 7.4848747 -12.079738 3.8984003 7.712096 15.037884 9.508492 -3.3857725 -5.3880677 -0.2763059 21.21127 19.81525 -7.723992 -9.430071 -10.088769 0.7220189 -12.553407 4.2184668 3.3437438 -2.2719755 3.0247202 -6.5873957 6.706113 2.252093 9.808405 8.541613 2.8323567 3.9884622 1.5794991 7.5474353 4.265454 3.23729 3.1268406 1.3731183 0.06270012 -0.42160162 7.262425 14.952902 6.8745284 -1.8400575 -2.3168323 1.1594737 0.995061 7.7639203 4.558239 -3.8842757 -7.4367085 -3.4396114 -5.932586 11.327299 -5.0563483 0.7516039 8.656183 -6.082719 -2.5512369 2.0260243 -1.820051 12.149339 -8.245646 -8.000736 -10.904455 6.4968843 -0.09261124 9.444337 0.33382797 3.1801226 -0.9583232 0.89302754 0.7697476 -0.9286953 10.931148 0.60530335 -17.451881 -6.5891256 -1.3719587 -1.047447 1.042625 -5.4860163 12.877522 2.954281 -1.2967696 -7.5663595 -4.90242 0.86238194 6.802373 5.37223 -4.4872036 7.3404307 6.616671 4.115407 2.5491402 -15.075458 -5.9014897 5.1975617 -4.4979925 -8.97004 3.0322132 -1.8888202 2.8830688 -2.878909 8.100389 6.5734706 13.517128 -6.430253 1.073193 -0.20493603 -1.1208743 1.4521247 19.387098 17.880344 -2.9384093 -8.504793 7.5681 6.8996053 -1.7817411 -0.4025113 3.320102 2.140264 15.6034155 -8.7758465 -6.5662208 -1.7903222 15.229999 4.501426 9.734834 -6.8332143 21.627316 -7.603302 3.3123682 -20.31309 -5.556755 -2.79597 11.445229 5.5615764	D-Galp-(1->4)-D-GlcpNAc-(1->3)-D-GalNAc-OH is a glycosyl alditol derivative consisting of D-galactopyranose, 2-acetamido-2-deoxy-D-glucopyranose and 2-acetamido-2-deoxy-D-galactitol residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is a glycosyl alditol derivative, a partially-defined glycan and a member of acetamides. It derives from a N-acetyl-D-galactosaminitol, a D-Galp-(1->4)-D-GlcpNAc and a 3-O-(N-acetyl-D-glucosaminyl)-N-acetyl-D-galactosaminitol.
25021858	1.3010883 2.8454728 -0.526289 0.1148616 -2.584864 -1.1130829 -0.12814131 1.281231 -1.4983046 2.9525928 4.224219 -2.2255313 0.70422256 1.5475664 -0.29846275 -2.9236758 1.4013269 0.008889106 -2.8262777 1.0505465 -1.7420169 -0.32942247 -1.5719748 0.02080432 -2.6002972 -0.19027284 0.76401746 1.8570912 -0.9734037 -1.4115467 -1.6757174 -1.2867422 0.4807243 1.2950348 3.1544175 2.6297975 0.86798525 1.2961287 0.44505504 3.5839179 -0.78971326 -2.4529366 -1.269182 -0.17608394 0.19302952 3.1646166 2.7174792 -3.2651348 -2.6990426 -2.1607485 3.159659 -0.1281622 2.3003788 1.6623971 1.4437165 1.577414 -1.5088598 -0.70017314 -1.3931446 0.16613574 2.1800008 -0.40124738 -0.5409439 0.25755247 -1.1257495 1.8282549 1.649075 3.0138311 0.54517174 -2.8803334 1.994611 -0.16276467 -2.3751404 -0.77158237 -0.43557948 -1.2587798 -1.1214813 0.097817905 2.736154 2.2196496 -1.4021945 -2.9429905 -1.5490752 0.77867657 -0.6104907 -2.20416 -0.8476968 1.754894 0.56551456 0.8127347 -1.0206075 0.91515845 -0.2892782 0.53085995 -2.71737 0.90381855 1.9879318 -1.2928578 -0.1317246 -0.45402864 2.8107102 -1.5435114 -2.2410789 -0.7652622 -1.96014 -0.86133134 -0.118223205 0.59016025 2.3189883 -0.81949615 -2.4548974 0.30125576 -0.21306041 -0.34410053 0.8412001 1.0259053 -0.7625841 -1.1756206 0.047171693 0.7031329 3.0813234 -1.1690933 -0.8302093 -1.0236924 -0.2667756 -2.0535617 2.4832225 0.76335555 -0.8292148 -0.29108927 0.5225838 -0.18058339 -1.2921454 -0.533593 0.13055483 -0.048680034 2.8743114 -1.3861337 2.2640042 0.4749629 0.42018098 0.0368212 -0.34444958 1.5764467 1.6018637 -1.2913707 -0.7948975 2.6545496 0.74894446 -1.1289015 0.5237635 -0.67811954 -3.0200098 -1.2526551 0.9586049 0.7000612 1.3323041 -0.17113635 0.27557284 1.389188 -1.3260876 2.5840116 -0.39955273 0.12204158 2.1344495 -1.982599 1.230677 1.7413354 -1.6476245 -0.5707594 0.2060225 1.4586661 0.700446 -0.3013523 -0.015097557 -0.1126338 2.092193 0.8726908 2.0602431 -1.3021941 0.573182 -0.4013518 -1.4455831 -2.0186799 -0.41120708 -1.0352 -2.8156376 0.5470582 2.3420396 -0.4089066 2.192835 3.2428281 1.1425667 0.7780613 -2.0730448 1.3888735 2.626788 -1.0683172 0.6650307 0.88901836 -2.169767 -1.0934608 1.5776765 2.6859212 0.3219497 0.6728847 1.1884695 0.8393458 3.1611524 1.9629889 -1.3626242 2.0467303 1.3166225 -0.61706996 1.2168533 -3.1445055 0.4508881 -0.77607524 0.910051 -0.14827527 -0.41657546 -0.47489503 -1.1277697 1.9232297 -1.0791512 -0.9134648 0.6169493 -1.7296141 -0.027395152 -0.46036044 0.81070465 2.113971 0.82272094 0.9280281 1.4217522 -0.4714803 -0.13492489 -1.8475492 -0.019476756 -0.64923656 0.38776568 -1.9041219 -1.3359258 -0.092521645 0.4937353 -0.17926177 -0.2774166 2.2179213 -1.9837953 0.944579 0.62434554 0.93921685 1.420202 2.4266198 -0.04107067 -0.9714339 1.5515649 -1.813571 2.070723 0.13664228 1.3336449 -1.0549245 0.23577003 -1.4897909 -0.97185934 0.41413742 2.0387967 0.6148288 2.2905226 1.1131561 0.66489774 0.7311071 2.1227913 1.589912 1.1572443 -0.2512073 3.1977525 0.80542433 -0.65696484 -0.27592796 -2.8463283 -0.7639041 -3.9517345 1.1071448 2.5821345 -1.9284884 -0.23499152 -0.089143336 0.1791096 1.8223126 3.0203712 -1.6357331 1.5651305 -1.3859347 -0.5600847 -0.71456873 -2.2850869 1.5563846 2.9316173 -1.1407267	Magnesium formate dihydrate is the magnesium salt of formic acid, which exists in the solid state as a dihydrate. It is a magnesium salt and a hydrate. It derives from a formic acid.
6475741	-0.5053395 5.392633 0.02493763 -9.038895 0.08325927 -10.696978 -3.6593335 3.6265335 -6.313366 2.087853 10.13405 -8.452266 4.3160386 0.81366205 1.4210615 -4.1292534 1.3779095 -0.27771914 -11.6864195 6.7196617 -6.276574 -6.725755 -1.5259798 -9.627747 -2.6184108 0.83617896 5.028405 6.9624376 -5.0455766 -7.0281925 -0.69043636 -4.0228944 1.4937199 5.986285 3.1192613 5.9560747 1.101537 4.986147 2.3357449 6.9719667 -2.875657 1.6169428 -1.0877781 -3.9494503 -5.743718 -1.8501475 2.2759917 -0.51338667 -3.423537 6.8745203 8.029314 3.185132 -0.44490486 4.574333 2.463939 0.029223569 0.44203797 -0.12092331 -1.3608233 -2.2341743 -2.7186756 -1.6236997 3.6347368 4.2318516 -5.015548 4.150184 3.7224853 1.7147017 1.4340663 1.7166505 2.957538 5.4447947 -6.3966403 1.8244501 -5.061017 -1.9624429 -8.004812 3.9890308 3.8689117 9.554079 -6.526473 -6.1571264 -2.0633986 4.5872903 4.719848 -4.1356945 -2.889341 1.5237058 7.4100113 -1.1817024 -1.2686652 -2.1745167 -0.48218566 5.6895347 -0.117163435 0.6805007 1.8571942 -2.0883374 -7.188412 1.1474051 3.5163658 -1.346534 -6.308116 -5.2746196 1.9877796 -0.4565306 -1.4928975 -4.791216 0.18180959 4.067414 -5.1813474 -5.9446774 -8.1307 -0.75810975 4.9409113 -2.7418995 3.1273212 4.9422 1.3884796 6.013568 3.0412304 -2.177567 -4.297077 -2.5718043 6.669513 -8.629942 8.385458 9.650879 -1.8605804 2.4965103 8.122857 -0.15813862 -8.648825 6.2556043 7.145328 0.19690016 -3.0118635 -3.0174162 11.086055 2.759731 -0.31729597 -1.4672403 0.715937 5.4938803 11.694845 -12.959129 -3.0494366 5.3793464 -6.1873455 1.1526154 5.261485 -1.9615645 -7.938041 3.5519114 -1.3434116 1.2461927 6.1106873 3.7683449 5.4316053 -6.849316 -8.406758 0.44701537 -1.6309838 -6.099207 6.086221 -6.2757277 13.43057 6.574421 -5.4101524 -2.2341454 -1.847361 5.957869 4.3329496 1.0881897 0.8859642 -3.0580544 11.594109 5.159286 -9.548273 -7.693216 8.469394 -3.507707 -8.650438 1.8585362 6.1127763 2.2370074 -6.484741 1.0341954 0.63071233 3.5719168 8.115144 4.0619645 3.7531424 -4.8921876 -3.5838807 2.0662646 6.75186 1.0031306 2.04442 -1.9344138 -4.296161 -6.1260614 2.3629913 4.391027 -0.94898987 -2.8885794 3.6837459 1.0362492 6.930181 3.6895418 -0.046340875 3.8193228 2.5231345 -1.6463751 4.7587986 2.8165236 -6.811354 0.18997104 3.0913377 -0.21957509 1.7362132 1.2668997 -7.894133 2.7366405 -9.6174755 3.2308233 0.88884157 2.1233106 -4.8227096 2.410783 1.5066171 8.2268305 -5.0012326 -4.89593 -0.5410001 1.1792923 1.5275319 -1.3929597 -1.96609 -1.3839364 2.724249 0.009693623 -0.94091856 -1.7390668 1.4223262 -3.8714337 -1.1713681 -1.390417 -4.98901 3.7890706 5.650242 6.043763 -0.16188279 2.2894206 -5.1426497 -0.18712226 6.9955816 -4.871642 2.0091107 -3.7901871 0.33638763 -7.066843 -3.727998 0.48774707 -2.4929056 1.2586684 4.6244073 3.9992352 4.7164288 -1.6349896 -1.5381038 -1.4060915 2.6987035 7.899953 7.516085 -2.9983742 0.33208838 3.537926 -0.43233186 -0.17757285 -9.735229 -1.8503026 -3.234207 5.592791 6.614589 -0.88745767 4.229858 0.78742695 5.550683 -1.0905659 8.396206 -1.4188869 5.771738 -3.481613 -1.1044565 -6.47519 2.2756202 -0.38248605 4.211299 5.1963763	Tyr-FMDP is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-tyrosine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide, a dicarboxylic acid monoester and a methyl ester. It derives from a 3-aminoalanine and a L-tyrosine.
49791994	0.3151184 18.670507 7.5549555 -18.54811 -1.1920378 -38.98161 2.6520529 13.418225 7.0636806 4.45514 16.009478 -18.718115 -4.974681 2.326212 -2.0425897 -14.747939 -1.3642404 -6.740625 -35.13236 19.384737 -29.366806 -25.85328 -19.947395 -20.75344 -18.212559 5.808093 12.93362 17.787453 -8.643013 -22.80447 0.6906248 -14.004895 1.8801507 23.293623 25.40506 12.5004635 0.4181098 19.233719 -1.5252243 18.176956 -13.846019 2.0748646 -6.7225533 -6.620402 -25.67111 -1.1848804 5.2992177 8.422892 -6.3499603 22.91629 29.92902 0.7329912 12.241963 13.878103 27.145182 -7.7985654 8.28601 4.516064 -10.386455 -6.6564984 3.8132324 -12.438279 16.233505 14.07086 -16.32505 10.295518 16.467325 8.400011 7.0076456 -6.581251 2.5685725 17.799438 -29.067228 4.1487803 -12.216808 -3.846105 -30.123016 6.681216 3.5441499 18.17921 -23.754686 -20.517946 -10.210167 12.109786 10.872035 -11.53896 11.270763 18.357737 19.669601 -3.3022435 -6.402755 1.2105176 -0.51906824 14.241737 -10.193732 2.997535 15.201092 -0.5346101 -5.049256 2.7654147 13.55307 6.7640524 -22.022045 -8.894196 2.545497 -7.422255 -5.720295 -5.5630903 0.22786234 24.297235 -23.488918 -11.747785 -13.924797 3.9329128 20.717165 -7.4581156 1.4519137 9.463421 15.995992 18.395224 22.855997 -2.772031 -25.94355 -5.794397 17.066092 -36.288143 41.492832 30.715763 -6.559661 19.376568 24.376549 4.069018 -30.182724 29.973486 33.57768 -0.13666932 5.5380173 -4.1423926 41.296257 14.484678 -4.7440066 -10.4333515 5.9685435 19.833015 40.875477 -29.434895 -4.563849 30.840055 -24.260931 -1.0705292 14.218301 3.8834414 -27.811415 5.825194 0.478745 2.5275521 29.47296 18.516367 30.69046 -13.610063 -32.93306 2.666817 -22.892838 -17.372892 11.117077 -22.425842 45.73707 15.567744 -27.412024 1.3224353 4.1897078 22.729748 12.375663 -2.1127474 -3.3815756 -12.841674 37.979385 29.229435 -15.251304 -24.499489 6.055335 1.1007546 -16.067326 8.730029 12.618864 -0.6627164 -4.9520273 -0.1556584 9.973961 9.325929 23.56786 22.326109 7.319714 -5.554575 -9.833362 5.9000745 11.060003 4.100944 -0.43730202 -1.0946527 -15.924119 -12.237278 12.477455 28.130297 4.340112 -0.5245941 11.9835615 5.414953 13.416174 18.356447 4.392048 -6.118396 -6.5596495 -2.244611 -1.8559974 14.392837 -15.758267 2.831184 14.824408 -1.0675282 -1.92747 0.8269922 -14.279064 11.365311 -23.286575 -9.3903 -11.749117 5.726192 -10.878776 10.8446 0.3148105 11.969557 -15.673955 -6.094271 5.6556134 1.415509 22.596462 -3.8313231 -12.028911 -0.93521625 11.054529 0.956474 -3.8214219 -10.379699 16.468695 -6.191312 0.5703707 -5.4338427 -12.354865 2.910366 22.49697 11.505658 -0.2852604 11.031709 -4.0775285 10.44535 13.595416 -20.727192 0.80828494 1.8413887 0.75699604 -14.233442 -2.6276004 -1.6648344 6.156093 -0.7496325 9.229546 12.578212 21.20198 -11.598289 -0.4745332 1.3286179 12.957734 7.711425 31.59767 7.9502754 2.2906144 -7.6071496 -1.9872005 4.207974 -8.297748 -4.0809894 -8.529755 7.390356 24.235584 -7.780556 -4.4405365 -4.8157897 16.028013 -2.9883385 28.065226 -5.670889 28.522709 -16.030453 -0.33417317 -27.643778 -8.029693 0.010698035 16.792332 11.424219	UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alaninate(3-) is trianion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is a peptide anion and a nucleotide-sugar oxoanion.
24892715	1.2095222 4.887873 -2.4296 -9.554174 -3.3798728 -5.2761803 -2.143771 6.264965 -3.2070484 8.5664 6.966568 -7.9729853 5.287162 4.7676373 3.234763 -7.2974157 3.8291545 0.4529363 -14.460532 -3.3345165 -2.1737125 -7.0767055 -6.9087753 -10.688132 -6.6660495 -0.34306663 2.865267 17.914158 -5.9949374 -7.1470156 -1.6668246 -0.09410727 1.8538678 3.9732952 12.361688 6.2011433 -0.5445149 6.9295344 -1.1538664 -0.2096239 4.6197066 -3.448487 -1.4272368 -8.426256 -11.259798 3.3501089 0.93090254 1.9678004 -0.6820149 6.290557 8.874186 -3.8023458 8.503203 9.073713 7.1355586 -4.520188 -2.599209 -2.9539921 -2.0447876 -8.639533 4.3188004 -8.806973 3.9663777 14.608795 -3.9540434 5.032686 3.1181834 -4.1181374 8.279797 0.43491971 4.510286 5.207363 -13.548689 3.83362 -3.187711 1.8114395 -7.9726887 5.331162 4.083292 -3.1907244 -7.1409006 0.29673696 -2.983226 4.7133045 1.335382 -1.2358768 4.4034 -1.7741157 10.541943 -3.01253 -2.2215781 3.1494794 9.96367 0.091648296 -0.9675411 0.4267385 6.847744 -0.4235921 4.822796 -0.26218307 5.2837443 1.9445711 -8.620853 -4.897017 -6.1429768 4.1217885 -1.0684115 -1.0376086 6.190046 7.5106997 -6.136797 1.152426 -12.382871 -1.3909627 -1.3963903 -4.572155 -4.175185 3.9603653 6.466683 13.494686 10.710952 3.1411417 3.7092056 4.9619904 1.508393 -16.694574 11.710091 12.017743 -3.2695577 9.422307 9.1477585 -2.25686 -11.373922 7.8309093 11.253927 -2.7949257 0.7241722 4.215387 21.615862 8.60265 -7.824583 0.52622026 -1.9512157 8.261608 8.564601 -25.203728 -3.5343494 6.615067 -15.696608 3.1038024 -3.6543615 -0.83426636 -17.612076 7.3739233 3.5302253 -0.80069447 8.071918 14.273228 18.036749 -6.5025954 -15.202826 4.079533 -5.387027 -10.362261 3.3191864 -1.9245536 5.0607376 10.593648 -8.989806 2.7018218 5.756842 13.330083 -0.20746665 3.3126602 -6.8054223 -5.0898094 15.293769 10.645441 -6.763607 -8.878677 0.21766308 0.46689525 -8.222636 -0.5858433 10.387256 4.4776473 -3.7495537 0.6212122 1.5198042 3.4920907 2.0619318 15.698101 3.8803766 -5.2494116 1.2048569 2.6163707 7.5639963 1.4014392 1.3270937 4.553568 -3.4650338 0.36607474 7.1083794 6.96028 -0.082972944 -2.6899152 2.5106976 -3.570034 4.22539 2.8842723 -5.773574 2.6148555 -0.84363264 -10.144497 3.1280031 -1.2789708 1.7844903 0.9171422 10.5586195 -2.0703049 -2.4820547 8.2002945 -7.470812 5.6588554 -14.76111 4.273165 -5.627894 3.5136828 -1.7001115 3.9005961 1.6465218 3.4958928 -5.6920033 -5.8969154 3.763252 0.526596 6.2657003 -6.0733056 -5.563491 -8.339516 -1.7987034 4.886126 1.2735074 -4.5381513 0.4695995 3.8297343 -1.6873721 -1.606865 -3.7486372 7.743764 4.0917864 -0.602518 1.5452778 2.447368 1.4310303 -2.849747 5.2404146 -8.067505 -3.6082764 -1.641408 -2.053161 -10.20577 -4.8875 -0.010069329 3.3919024 6.8890963 5.4349227 2.6070075 4.851083 -4.002758 -4.894932 -3.0995927 4.7563467 1.1133109 3.5017214 8.931956 -1.1811674 -1.3197105 4.742881 -0.6824906 -9.950438 8.243175 -7.5508933 -2.0008776 7.8264823 -3.0631185 -1.2074572 -2.303925 11.122446 7.29025 9.165241 2.7518709 6.3669105 0.17386848 -0.8958914 -8.486668 1.0232952 5.4279485 3.8032084 4.0016365	Dolichyl phosphate is a dolichol phosphate. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a dolichol. It is a conjugate acid of a dolichyl phosphate(2-).
18958330	0.39290777 4.0860243 -0.083054185 -2.2886603 2.600317 -5.5881977 -4.3019705 3.5023427 -1.0772891 2.1812613 4.517146 -4.9530425 0.5235027 3.3743143 1.3946761 -0.20093122 0.08629988 0.63064635 -5.3492513 2.1853456 -4.190679 -4.0630455 -1.1679386 -4.745789 -0.6866969 0.5890852 -0.5584033 3.8007803 -2.1837616 -1.9829127 -1.5257589 -1.696557 1.8174491 1.6646209 0.104739055 3.135858 -0.5828213 3.302204 0.33911264 1.4831634 -1.991719 -1.9103171 0.3570974 -1.5216323 -1.2499148 0.45146567 4.2925224 -1.3605915 -1.3148319 2.3476825 3.206454 -0.01726523 1.5136223 3.0028892 -0.60511875 -1.0647211 -0.13961832 -2.0812836 -2.8187509 -1.0289596 -0.8849326 -0.32600784 1.0344737 0.31994006 0.78388184 1.2371504 1.3761761 1.8088443 -0.48735422 1.7623394 1.3085189 -1.2159764 -0.43860173 1.3627458 -1.9256668 -3.247299 -1.5676417 3.8261104 5.9631953 2.3676143 -0.4682561 -3.892673 -0.90911156 0.36648265 1.206435 -1.972164 0.06112238 0.6610211 4.3392015 0.08793084 -0.71703917 -0.87294906 -1.0055194 0.2856006 -1.0641022 0.6933862 1.8092867 -1.6011848 -2.482479 1.4607328 0.03226858 0.034763098 -2.7146459 -1.2488477 0.09026445 -0.14942259 1.191499 -3.0989656 3.1674488 0.22294657 -4.7542305 -1.3465421 -2.1701155 -0.14752364 3.059474 -2.8270564 -0.40804213 -1.0083816 1.1417983 3.9659462 3.2346601 0.17672434 -5.208772 -3.5292952 4.25743 -3.4137983 3.0946627 4.221022 -0.8704314 1.2183208 1.2704364 -2.211039 -3.4932451 1.5565554 3.0535142 2.696515 -0.24746022 -3.8575761 4.934998 2.4288747 -0.107360154 -0.47749144 -0.17940658 3.1277502 6.131351 -3.774879 -1.4551144 5.069295 -4.2649937 1.3357551 4.8940644 -1.7112676 -4.7724905 -0.95406723 -1.5896504 2.1142943 4.453067 1.6831434 0.32159835 -1.5821583 -2.539417 0.33531043 -3.0556679 -1.7430136 3.483642 -2.1174388 5.8574896 2.7505536 -2.9213793 -3.03441 1.6425507 1.6926626 3.8088417 -2.8354714 2.7391005 -1.7591405 6.353401 1.571501 -4.625048 -0.15519111 3.2509518 -0.93329525 -4.706093 -2.6002588 2.6177251 1.3637995 -3.0168672 1.8745726 0.30637476 0.6690034 5.086602 2.256875 -1.0066214 -1.6964068 -6.1836824 0.36683714 0.96039593 0.38018754 -0.32692835 -1.4200062 -2.8347783 -5.5431705 2.6316364 1.9936419 -0.37093973 -0.81781864 0.19588421 -0.7725982 2.7732625 2.732823 -2.356523 3.9847753 0.29836452 0.78025186 1.3561981 -0.9313494 -1.892092 0.2822771 -0.74966896 -1.7023813 1.2225841 -3.5181296 -3.266928 -0.5998695 -3.901117 -1.6672565 5.4122443 -3.2764285 0.51365256 -3.8156826 0.73071706 5.4486012 0.4974678 -0.5195104 -0.36734655 1.5303448 -0.7997304 1.3595147 2.1034706 0.67489326 1.399292 -3.1736066 -2.020295 1.2916954 2.2308578 -1.7093666 3.4455101 0.42077056 -2.353665 2.4325082 1.1347022 4.5700474 2.9664443 -0.70600957 -3.9108026 -2.3019223 2.9796548 -5.6236577 0.7928087 -4.7832766 1.8675836 -2.8392792 -1.3168633 1.7839782 -2.2588348 -0.81027037 0.8985531 1.3198462 2.6128106 2.9349182 0.85568464 0.95124096 2.6231894 5.1921954 6.9391317 -1.6468695 3.3622997 0.9375001 1.2788777 -0.11510727 -4.4503446 -5.0197015 -3.3103268 1.7128565 4.8801117 -2.9491873 2.334626 -0.059666105 2.558574 -0.35053653 4.170167 1.2757298 3.2891905 -2.1987307 3.2786078 -2.144073 0.8705044 -0.8948708 1.4929867 2.455902	3-nitrotyramine is tyramine substituted at position 3 by a nitro group. It is a member of tyramines and a member of 2-nitrophenols. It derives from a tyramine. It is a tautomer of a 3-nitrotyramine zwitterion.
13250	0.22358239 2.4761813 -0.82279915 -2.7877367 -0.40182042 -4.6598277 -2.4297776 1.6370995 -0.10453355 1.5233074 5.569115 -4.235488 1.8105986 4.328933 3.5975714 0.51561224 4.1561065 0.7952398 -7.1864214 2.571132 -1.576051 -3.7069252 1.4395881 -3.5040803 0.6700786 -1.4899323 -0.05908988 5.2895 -2.348774 -2.3645916 -0.20256841 -1.8129033 1.337641 3.3676207 1.0137273 2.204531 0.29628685 2.2602384 1.3136828 -0.14961798 -1.6108235 1.3723255 -0.9978939 -5.055601 0.8298014 -1.1983069 3.5052214 -1.2635319 1.0695916 5.431954 4.0555334 0.16295913 1.5037248 2.9119875 0.23803216 0.88894343 -4.171878 -2.158105 -1.4598897 -0.5389417 -1.4613698 -3.2054143 -0.50850767 2.4617076 -0.038413197 -0.6369072 1.559811 0.53553313 0.08414485 3.7119126 1.9729394 -1.1288996 -1.4063529 1.356995 -2.0712285 -2.8532245 -4.784799 5.163062 4.106809 4.1314135 -0.18712702 -2.7853878 -0.9723693 0.5995039 0.5205777 -1.1984227 -0.7390219 -0.4726751 6.7305164 -1.855547 -0.57219833 -1.9480565 -0.38428342 1.547345 1.6773072 1.290332 2.1963124 0.08258975 -2.1106286 -0.19082028 0.8467542 -3.9374273 -4.468353 -1.3227288 1.2519461 0.20051607 -0.6808252 -2.9892087 0.21065602 -0.26800883 -1.9935446 -1.4655141 -2.0813143 0.47173923 3.61784 -1.4641391 0.43442416 -0.39114964 1.1469212 3.5686512 2.6161876 -0.54074126 -3.289193 -2.2013433 4.308388 -3.797424 3.4599319 3.2621775 -1.2549226 2.2509558 1.8744358 0.5970929 -5.6003146 0.97156346 5.452285 4.0541835 -1.4114023 -1.1849147 4.194394 4.6130524 -2.7200398 -0.90281594 -2.1855757 1.6529143 5.552693 -5.791326 -1.786708 1.2239281 -3.8976564 1.8150107 4.1066504 -0.61466455 -7.904454 2.1311634 -1.7400714 2.5575051 4.4951153 2.0460756 1.3761065 -3.7942472 -3.4371521 0.17779061 -1.0524834 -2.189408 4.11587 -2.689296 7.82712 3.508961 -3.4794266 -2.2247448 0.802583 2.504778 3.1128242 0.14053386 0.26243153 -0.5247745 3.754665 2.4493983 -2.871556 0.7202306 2.3443284 -1.4995441 -6.07989 -1.2891936 2.498092 -1.4293597 -3.3753326 2.166789 -0.7235624 2.1532748 2.6770391 1.3618435 1.0076623 0.34203738 -3.6707978 -0.27264696 3.5999613 -0.8988528 -0.5707038 -0.8773114 -0.74338055 -4.452439 1.5631398 2.9007483 -1.5660622 -0.75458413 0.56330615 0.06250535 2.6480823 2.4271557 -1.5609142 2.6680114 0.5484687 -1.9095008 1.9974344 0.49471298 -1.78842 1.1471965 1.9196647 -1.3202442 1.2689108 -1.9535781 -3.5653117 0.96567106 -5.057728 -0.3640625 1.9804199 -0.21973929 0.43176442 -2.8122633 3.6370103 4.335566 0.2842691 -1.8980588 -2.1420481 1.6997446 0.12874739 0.19441499 -0.32363123 -2.1880884 0.6473745 -1.5824974 -1.3360515 0.56580067 0.8342954 -1.517783 1.8072505 0.122220226 -0.71949255 1.8119333 1.9388479 3.5523632 1.076658 -0.34604 -1.8281411 -0.818177 0.53483135 -3.4941463 1.0004941 -2.1635356 0.48367515 -2.778873 -3.5482903 0.050248176 -2.868833 0.04070486 -0.0062949387 0.7621211 1.568496 1.9068128 1.9991361 -2.025845 1.0560728 6.2550807 4.344049 -1.1741283 1.6497693 1.8725357 1.7440022 -0.077817075 -4.859329 -3.1323345 -2.625298 2.7616868 4.2945404 -2.6779134 2.7133846 -1.6537378 3.1849487 0.9759555 1.8449328 1.1975071 4.122007 -0.8335555 1.4453325 -3.433694 2.0411618 -1.9893417 1.8547353 2.7274125	Ethyl gallate is a gallate ester obtained by the formal condensation of gallic acid with ethanol. It has a role as a plant metabolite.
122391333	6.541365 8.846994 2.3932216 -7.029527 -2.7019718 -10.668193 -4.8867626 3.4292939 -8.778651 7.9616246 12.439675 -8.21225 4.926131 5.2051578 2.7844396 -6.0107007 4.710956 4.976631 -14.254409 5.7049146 -6.065117 -5.561159 -3.283001 -10.814233 -6.7560606 7.142999 6.5999637 15.80423 -6.980443 -7.223008 -3.7309334 -5.6601424 -3.9211555 6.4660587 13.524953 7.998848 -0.52626765 7.2444525 -0.3112926 6.546178 0.658682 -7.3755875 0.31427184 -0.38846248 -8.523663 3.0660925 -1.2692887 0.5112246 -3.2146013 1.3153139 7.606532 5.278962 5.118573 5.689033 2.1660104 -3.981525 -1.8982437 0.981816 1.9723067 -5.2794313 0.8429357 -8.42913 -2.0413618 9.555865 2.9893312 -1.3516371 2.7854762 0.60575086 6.710164 -10.510149 7.332149 0.41387653 -8.033087 2.2033224 -2.430397 1.8207132 -8.440599 8.287786 1.7042805 5.296305 -4.9631834 -1.6951957 0.9405445 10.280715 2.0104287 -2.2539594 -3.431887 0.67843497 9.259959 -4.54511 3.7646773 3.550645 6.940657 -1.7911298 -2.579532 1.8176891 -0.5897738 -0.22892973 0.26573747 2.366523 4.9905186 0.8205855 -6.5598736 -3.484629 -6.2607927 6.5473914 -3.2707174 0.13926819 4.8556724 8.580533 -7.920556 -0.8429579 -12.294364 -4.6168427 -0.7057947 1.857597 -6.744729 5.002783 6.007267 10.197386 14.765676 -0.21110028 1.8925719 1.6378199 7.7794757 -19.27203 9.68066 12.01447 -5.0649443 7.8382807 9.86112 -5.9502153 -4.3275566 2.3762891 7.650349 -6.743344 1.5820059 1.631231 13.452678 3.0812197 -4.1739264 1.083525 5.306909 7.007409 10.094261 -14.363326 -4.2403026 7.602613 -5.540952 -1.4542284 -1.2980431 -1.3302863 -9.576073 2.461691 0.07180701 0.7775079 -0.5396465 10.270176 14.282154 -0.9730706 -11.772533 8.295181 0.16445635 -6.726967 7.6648054 -0.5641571 4.28164 10.22871 -4.0092096 5.428951 -0.3189334 11.474623 -3.1455264 3.5912898 -3.4236374 3.0495 15.333442 5.0446396 -6.3602366 -7.342233 4.384653 2.2730796 -9.542294 -1.3602583 6.0305905 4.4104104 -7.1476297 -1.6691867 4.660313 7.5612984 5.4623466 13.508894 2.37871 -4.786824 2.2841048 7.734662 8.373468 3.430088 7.086036 0.73897797 -0.29055852 2.1093354 3.0720134 0.4027822 5.441269 -4.433051 1.1351755 -5.925781 4.952063 -2.7649248 -2.2227194 2.1955993 5.147882 -9.2701235 3.783051 -3.7861958 -0.84285235 -6.705597 6.695788 -3.1061819 -1.9286413 8.278456 -3.9300163 4.8969674 -15.0038185 2.5858932 -7.980395 1.5012835 -4.369371 6.7443285 5.5135098 2.9953144 0.1202068 -5.3113623 4.617208 -3.2876492 8.404858 -5.8516374 -7.9776015 -9.468538 -2.5788248 -1.821814 0.9310227 -5.835099 1.0804801 6.1491146 -3.309117 -1.376368 -4.366036 7.9126854 8.654489 3.3589466 -0.77774215 2.5659425 3.064294 -4.8104043 9.938122 -0.85336936 -8.762206 -4.0362473 5.711151 -7.4267898 -1.9765315 -3.459954 3.8653452 4.323955 9.93459 -2.3312132 8.6364975 -3.741467 -6.0492163 -1.7721518 2.2161903 3.4312012 1.1556813 11.732357 0.804078 2.668593 5.192598 -5.5520873 -8.256399 6.115572 -5.8689914 1.1540837 9.272619 5.852467 0.2862022 -2.2663283 9.073163 5.604749 7.5138316 3.6057236 5.0681243 -2.034153 0.8719982 -1.9860562 0.2900436 3.1852958 5.875414 2.6382802	8(S),15(S)-DiHPETE(1-) is an icosanoid anion that is the conjugate base of 8(S),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a bis(hydroperoxy)icosatetraenoate. It derives from an arachidonate. It is a conjugate base of an 8(S),15(S)-DiHPETE.
72193738	11.524059 26.977085 7.909774 -12.674024 5.139867 -28.1119 -10.169469 16.194473 -4.8996406 20.429787 29.199936 -19.141283 2.318405 8.964968 7.690931 -13.140041 9.679018 5.276703 -40.689213 13.891234 -21.433573 -18.816128 -16.480143 -24.145021 -21.66681 11.986468 6.2666245 27.636864 -12.611756 -20.046566 -0.7316389 -8.046577 -3.0565157 18.464085 32.01849 15.468366 4.0515337 26.817427 -1.2273946 10.147668 -10.810918 -10.425243 -6.2809114 -9.039992 -24.60143 4.732403 8.176801 1.3083063 -6.8698463 11.5620775 30.076132 5.353857 20.848717 15.138711 20.386889 -11.610841 1.9890958 -0.33656132 -8.60503 -16.272285 6.756505 -21.561508 8.49307 24.607313 0.8455653 0.59635687 10.061559 0.47063285 9.376206 -8.698764 4.9491286 4.7014203 -22.875557 8.963675 -3.3318868 7.169418 -20.544647 15.832432 10.995289 8.389378 -12.8108425 -9.149411 2.1215763 18.188843 4.8577437 -4.3107734 11.615686 7.90266 26.099937 -16.378233 -1.9991459 1.868692 14.056639 -0.8783648 -10.250898 -0.08220263 13.073703 -0.7669315 7.2424326 7.4744368 13.798719 10.1412525 -15.623772 -3.2425156 -10.15027 2.466768 -0.54791456 -0.084583156 12.335103 28.233921 -23.281584 -4.1460934 -23.005493 -7.221647 14.162704 2.7053273 -11.608394 8.218243 20.821669 21.036472 33.16004 -2.4430048 -19.831223 0.34289724 20.675867 -40.91231 36.59161 29.596403 -8.450822 30.63581 22.649565 -8.06297 -21.105204 20.205284 31.580448 -3.833958 10.746866 -0.7899988 36.134647 18.553623 -3.746396 -6.7270837 7.1056647 20.373701 34.390797 -36.19538 -6.9150605 34.965557 -28.871717 1.3765609 13.07828 -0.66891646 -31.940361 3.726743 -7.5328984 6.386099 16.749264 27.979752 35.012947 -13.250454 -22.83228 8.826774 -20.359772 -15.610154 18.965036 -10.367871 27.69573 20.826283 -20.830782 4.8087587 6.5392523 19.355555 10.232403 -3.6036508 1.4630601 -3.7629225 33.98028 12.05623 -5.8736825 -11.457114 1.6183035 2.5636394 -11.007407 -3.6392152 18.621252 2.567298 -6.811742 -4.702071 9.03864 6.685494 15.317732 23.560352 2.537537 -4.363316 -4.259339 10.669274 8.774593 0.27482727 2.8364317 1.2225065 -8.396012 -8.674217 13.000148 15.885034 7.5216365 -1.1794823 3.2294405 -8.536226 16.435059 10.411467 -1.3635042 5.6654863 7.382028 -5.6237144 1.9393598 6.3209414 -1.8254987 -0.33466375 18.448881 -5.629539 -6.6884966 2.341421 -13.819712 10.236952 -32.734642 -5.0665164 -12.598641 -2.5117989 -3.632779 3.686632 4.111312 14.865352 -5.6313806 -12.20496 5.780795 1.326921 28.330414 -8.033202 -10.212446 -11.257805 4.998992 -1.32962 1.1153316 -9.876537 13.494569 4.8979883 -0.15015325 -5.429632 -7.7230434 12.380742 22.701405 9.777753 5.1606355 2.499198 1.5724367 2.0436034 15.101411 -21.368288 -13.707782 -9.005949 4.4144483 -12.35744 -6.2553234 -7.842204 9.811708 -1.2059665 12.618285 -0.41845232 18.884287 -8.509182 -4.6302166 4.0431886 12.2171755 1.3379098 20.225565 17.879896 -1.085188 -11.276754 9.24523 -1.6660038 -4.6763515 -0.24406801 -12.9793215 3.369098 21.13591 0.40891284 1.1059566 -13.107888 13.902922 2.5318456 20.023602 2.669978 19.562996 -8.262967 8.526898 -18.262852 -1.0317612 10.532472 5.650673 9.009904	(3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA(4-) is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA.
94340	-1.8219639 4.248539 -1.369106 -6.2992806 0.5542754 -8.577391 -1.5641178 4.672191 -4.2047105 1.0616648 4.0685635 -7.799651 1.4900013 1.0261368 0.33561322 -3.0431554 0.21057129 0.3839316 -8.873058 4.6227694 -6.3166804 -6.332093 -2.1520336 -7.7168016 -0.21136346 1.8247173 1.9185094 3.638547 -4.1690288 -5.8945727 -0.9888646 -3.3900473 3.154036 4.733863 1.0415642 4.7358823 -0.04118564 3.9270704 1.0622582 6.1677027 -3.1677017 0.56340146 0.5287177 -2.5638356 -6.927306 -0.4811807 2.197618 1.1233642 -3.2368972 5.904021 5.3456407 2.6888003 0.6983635 4.15636 2.5000677 0.08600676 -0.57233846 -1.261075 -1.0174779 -1.4657288 -2.1542463 -3.3257008 3.8098152 4.130449 -4.1939244 3.982566 2.6627223 1.2337635 -0.19089043 2.679778 1.9378469 4.4010997 -4.055425 1.2112141 -3.7239897 -2.0413144 -4.0235324 2.538528 2.0606565 5.898948 -4.2280273 -4.7680373 -0.6927656 2.5534592 2.6729622 -3.1327536 0.1319266 2.734646 5.8072467 -0.7235442 -0.21587013 -2.2280936 -0.9117322 3.6413867 -0.02557069 1.1627952 1.0193142 -1.0952324 -6.6651664 0.61139625 1.5408113 0.3632746 -5.5470076 -4.598639 1.4073672 -1.022552 -2.0274608 -1.3766991 0.033582233 2.549961 -4.1791387 -4.117379 -5.16393 -0.052142024 2.20911 -2.9882662 4.074098 3.0175297 2.0601513 5.930574 1.1675984 0.11412671 -5.830504 -1.7484337 4.894261 -5.01441 6.4409733 9.442844 -1.0871508 0.43417343 7.5976095 1.8962528 -5.9053082 3.4431798 6.711464 0.6486377 -2.8777292 -2.0297918 9.983324 0.14240535 -1.1170776 -0.23414466 1.5108123 6.086465 10.767915 -9.67772 -2.3165925 3.613154 -5.7445254 2.1256428 5.718471 -3.3362484 -8.333437 2.1104438 -1.7571282 1.7491161 7.320545 3.216004 4.3614826 -4.161598 -6.6756153 0.1884877 -2.5060256 -5.179864 3.3687592 -5.7741795 11.709932 3.9129953 -3.8128762 -1.5140214 -0.9569335 3.0393462 4.2317085 0.17125772 0.34517854 -3.1494648 10.903284 4.346932 -8.863308 -7.153527 7.309793 -3.0021913 -7.8241878 1.6848375 6.3771763 3.6010964 -4.703402 0.6680973 1.5849472 3.6361923 8.184172 4.0012693 1.9712145 -4.525968 -4.4318843 0.63244855 2.764527 2.6321754 0.82844585 -2.9581106 -4.638654 -5.7437 1.7386405 3.3318493 -0.3164506 -1.9530717 3.1488616 0.7929752 5.757945 3.9535909 0.7076975 3.3627439 0.99430275 -0.52115536 4.39055 2.0138729 -6.982633 0.21770518 4.051165 -1.688029 -0.3156125 -0.7809329 -6.5762315 2.1132736 -9.927328 1.111541 -0.086032376 1.6956087 -4.718436 1.7984134 1.1972921 6.080376 -4.2712946 -3.5448837 -0.16411436 1.6569678 1.9012277 0.41005138 -0.78949505 -0.5625126 1.4745034 -1.3271731 -1.4687963 -0.16172887 1.3472018 -4.863923 0.1214921 -1.735034 -4.6539593 2.458496 5.3880777 4.9624295 -0.81513405 2.5082698 -4.1016846 -0.33662346 6.7371826 -4.716327 0.67416286 -2.87135 0.007215279 -6.00569 -2.5486023 1.2952722 -1.6173637 -0.3219611 2.9142377 1.5833747 4.2575583 -1.3451799 -1.4011961 0.22130209 2.484018 6.913819 8.3492155 -1.653618 -0.11697857 1.981962 -1.6034628 -1.2346814 -6.9018598 -3.3300235 -0.9015558 3.9231148 6.548375 -2.4477904 2.8246262 0.51865286 5.541087 -0.32970572 8.268965 -1.8625561 5.8350635 -3.0006962 -1.155993 -5.7899337 2.5173402 -0.7421509 4.352485 3.4669273	Gamma-Glu-Tyr is a dipeptide composed of L-glutamic acid and L-tyrosine joined by a peptide linkage. It has a role as a human metabolite. It is a dipeptide, a secondary carboxamide, a dicarboxylic acid, a primary amino compound and a member of phenols. It derives from a L-glutamic acid and a L-tyrosine. It is a conjugate acid of a gamma-Glu-Tyr(1-).
91860468	-4.429282 8.374714 4.8895054 -0.6464359 1.2924671 -25.804691 3.219695 -0.7796251 15.452007 5.8258667 -0.34498724 -6.3846903 -10.73847 5.6538463 5.679908 -2.6802337 6.3693347 -11.750611 -29.849426 13.844749 -7.0840435 -21.571074 -14.674534 -7.272707 -11.328757 3.0947528 4.6554627 7.597424 2.1183567 -9.697515 2.7713516 -2.5107813 4.710886 11.842616 20.609894 2.150965 -5.938716 13.100374 4.3906474 1.1110142 -13.617719 6.4678783 -1.458847 1.8819473 -5.0348506 -0.116380945 -0.42122757 8.288471 -1.8406717 26.93425 10.011006 -3.536958 12.916453 2.561033 20.736784 0.08471285 -4.2309446 12.944486 -3.6784039 -2.9150789 6.994766 -9.319052 2.7273917 6.7095137 -9.023329 1.2919321 6.7472253 4.742423 -0.9786272 -9.627751 2.2889607 6.170574 -15.005846 5.303511 -0.049149483 -7.5467415 -22.295841 13.618199 -1.2019091 3.0684726 -13.759835 -10.585676 -7.4704666 4.1643057 7.331181 -3.9169078 11.669619 3.5134053 10.903677 -4.3033743 -2.5229814 0.026113518 0.68093085 6.8653326 -2.7700078 -4.639413 13.109321 3.052425 -0.40482903 -4.8370647 12.305293 -0.7347307 -18.128702 -1.3276429 11.171131 4.1642485 -2.2925828 1.3384223 2.6897001 7.779658 -10.18845 6.7437077 3.2661526 -2.371783 18.42608 -12.2826395 -4.8439846 7.6959944 13.235326 10.123829 11.4148855 3.3328981 -14.128151 -5.4828415 8.886061 -24.615204 21.58058 11.387151 -15.656759 12.054195 0.48802495 7.456884 -17.179522 21.214281 27.428572 4.810087 6.235852 -3.949545 22.322693 17.689531 -8.557856 -0.25188687 3.9811661 6.3104186 28.843792 -11.600074 -9.963942 21.416292 -16.137125 2.0997398 11.105164 4.6782393 -13.414964 6.24005 0.61968505 6.837198 23.138542 12.606123 26.118368 -6.4389896 -24.70512 1.2262757 -12.003668 -2.0371065 7.9191623 -4.0143495 35.12843 11.05491 -14.49898 0.63686293 10.8206005 14.490383 11.36208 -2.3797953 -3.5581012 0.5781158 19.334167 17.839067 -4.773656 -2.6052642 -12.645944 2.36669 -13.500539 0.92844015 2.2876105 -3.8575807 2.9015088 -10.188982 3.5924556 -1.3837788 10.388641 6.754673 4.1150475 7.2588916 1.5937775 9.492243 2.6307342 2.313903 3.1838841 2.5736635 -1.2324619 -3.0625694 6.618845 16.723366 5.57638 -1.7232326 -1.5962136 0.21666586 -0.59929836 9.374275 3.266342 -3.2567081 -8.894944 -4.2343984 -6.16475 11.900024 -4.2591343 -0.17933294 7.19933 -7.24284 -1.9287592 0.763092 -2.9953787 12.357651 -5.545111 -11.37547 -12.628998 4.3220334 4.6239705 6.4693565 -0.15972528 2.6294348 2.0150647 1.35079 -2.8206089 2.3139544 13.362884 -0.80406183 -17.446716 -8.317041 -3.6706402 -1.6864582 -1.3161337 -3.7210646 10.948641 2.3058958 2.1993484 -9.431642 -3.6672175 -2.4200778 4.7714143 5.057993 -7.0582414 7.8473144 7.364161 11.369575 0.692804 -18.49437 -8.324507 4.054314 -8.182043 -7.9770107 2.4940596 -1.6993642 2.475523 -4.8253574 9.430004 7.293602 12.797607 -3.1745498 0.6437176 1.3299738 2.864501 1.8819121 18.60126 18.364452 -2.465696 -8.554164 10.155992 9.007132 -0.3620882 -2.9635901 3.7366693 0.260844 12.461716 -11.6178 -6.6625905 -4.777902 15.066001 4.4654183 8.277963 -9.124296 23.250103 -2.432487 5.5838876 -20.258398 -3.6846104 -4.3008657 10.9081335 6.119382	Beta-D-GlcpNAc-(1->6)-beta-D-GlcpNAc-(1->6)-alpha-D-Galp is an amino trisaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and an alpha-D-galactopyranose residue joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
5280437	6.926692 3.638124 -5.132382 -1.9387661 -3.4886138 0.57450867 -7.273045 0.8276967 0.6625151 7.238678 3.727167 -3.5814517 1.8687806 15.773745 4.13127 -0.91008675 9.548567 -2.774596 -4.772742 6.7988553 -4.8955126 -7.33376 -7.140377 -0.7868912 -4.4170775 2.5739846 -0.20234299 12.087439 0.10674387 -5.1597733 1.5012672 0.38329846 -0.58561194 5.4067407 7.562381 0.21312597 2.0900502 2.9549003 -5.1661696 -0.057239935 -4.039257 3.3054743 12.353475 -2.274233 0.65202725 -4.044726 4.35914 -4.904749 -0.2884972 3.8866887 5.678341 -5.54297 4.1435714 -0.48816133 2.181479 5.4641767 -0.39883637 2.2225707 -1.6713401 1.35918 4.7132525 -4.676046 -3.8121111 6.3559117 -2.1627772 -1.1837445 -0.7769724 5.754757 -0.7168287 -2.1423094 -0.57432187 2.5852818 -3.7046835 -5.3737154 3.3082452 -3.7500725 -0.5419527 6.287953 7.1570315 5.1737366 -1.6504042 -0.46747106 2.8289752 6.150542 1.7316234 -4.6964917 2.835482 -6.1055427 11.95085 -5.682727 0.80088115 -0.16764885 -1.4599029 1.6672213 -1.9012531 4.960788 -1.3317904 2.7692103 -5.4506326 -0.9018488 0.88209045 -11.866114 -5.731815 0.87203574 5.250973 1.5961318 -3.5192697 -6.981037 -2.6667392 2.529885 -4.391025 3.051918 0.7973959 -0.8355137 4.9682193 -4.713466 2.1429682 -1.4809818 5.0576577 5.8785253 2.8773303 1.6765542 -0.51116616 -2.1777973 7.0007935 -9.923881 7.177263 0.5978572 -2.0051203 8.187129 5.5530324 3.5214152 -9.506076 0.84574664 7.7962136 4.5189004 2.974977 3.7965295 6.1240273 9.016962 -3.972337 -0.5660867 -2.4899805 3.0496395 0.4570908 -5.985067 -3.2849405 2.7000358 -5.896392 0.5225667 -4.2505574 -4.6785235 -7.581328 2.2982187 2.254723 -3.7744458 3.5330698 3.3769543 1.738028 -4.4608507 -3.1173272 1.3963144 -5.8984113 -3.29633 -5.4376354 -0.8250609 1.6483684 1.9659106 -3.5045485 -2.9306352 -0.5070755 2.9035542 1.5962366 2.839444 -1.3937615 -2.924186 -3.170478 6.439777 0.3577601 2.8847466 2.3712864 5.616318 -3.29 -1.6893244 3.4846303 -2.961442 -6.4897895 3.1903753 -0.2884019 3.438352 5.456173 2.8713868 1.9665318 -3.2727656 0.012924314 -0.93787986 1.9249454 -2.7800617 1.6196365 2.9007998 4.248518 -3.3579862 4.537863 5.418476 0.4231319 3.132693 3.3295329 -2.5276473 2.6615243 5.6208663 0.7696749 1.7596505 -2.5035229 -1.7197897 0.7640987 1.9564636 0.01889801 -1.0420827 -1.377276 -2.5614398 4.07341 -4.4705296 -4.262107 -0.31826693 -1.2534064 -6.3993263 0.002131492 -0.72513944 0.08925034 0.18366063 1.6934988 1.4964846 5.829428 -5.4810147 3.14565 2.546367 2.1996424 0.43424693 1.0141064 -5.898597 -4.3423734 -2.3199222 -3.972469 1.6498785 -5.398824 -1.9438636 1.8066472 4.4201736 -2.4399269 -5.4880877 -1.1301521 4.7542653 1.6069536 0.9570906 0.1230589 4.490171 6.196743 -3.1908293 2.6964333 -1.284463 -6.9844656 3.713761 -7.3274717 -1.9570812 -8.559632 -4.216751 0.73070526 -1.6048155 0.96834564 1.6331327 -0.101668805 -0.28262934 -2.7067232 6.722898 1.4447178 -8.840254 1.056725 3.0479546 -1.0406007 -4.7625155 -9.305282 -1.6646919 -1.4807475 2.2349327 0.9380067 -7.039237 -6.800147 0.7639891 3.2031994 3.7104323 -1.0415683 -0.4226162 8.451153 1.0637364 -3.9370186 -9.756954 3.2182825 -1.5440527 -3.275555 4.706115	Casbene is a diterpene comprising bicyclo[12.1.0]pentadeca-2,6,10-triene having three methyl substituents located at the 3-, 7- and 11-positions as well as gem-dimethyl groups at the 15-position. It has a role as an antifungal agent. It derives from a hydride of a casbane.
545627	2.1201873 1.0882261 0.29087 -5.055977 0.75357217 -1.8079727 -1.8722725 2.4985652 -4.5019646 2.085263 2.9242642 -7.334755 1.4455403 0.97643745 -1.2368312 -2.9950266 -1.5907397 -0.07759771 -4.893961 -0.27401716 -4.946027 -2.2944477 -0.1649119 -6.0262046 -2.4262981 1.7003536 0.44544742 6.0748267 -3.5806565 -3.92915 0.960147 -2.817791 -2.8021595 3.474205 4.5878563 3.029941 -2.2146454 4.113268 -2.249762 3.6029584 0.124395564 -4.688624 -0.6440326 -2.3395953 -5.742355 -0.3840369 -0.5755868 1.8362653 1.5167751 4.287505 2.891735 1.052263 1.8072424 3.1242452 1.3126066 -3.0108025 2.5009992 -1.0279329 -0.011489928 -2.2305243 -1.5399448 -7.08567 3.0726242 8.421332 2.4638662 1.7192819 1.1106282 -0.8889905 1.2416614 -0.7769209 -0.9810647 -0.641412 -4.604588 1.5847462 -1.3768578 0.37687862 -0.7804396 4.351028 1.3137746 1.768652 -3.4919107 1.8821105 0.15036933 4.740012 1.2005731 -1.7157568 2.8479748 0.27600315 8.383909 -2.3050742 0.74144477 2.6473708 1.515868 -1.5356873 0.56527925 2.8044057 -0.3088219 1.53743 1.9142025 3.7419062 1.7464236 2.553975 -2.033453 -0.27694476 -3.7929096 2.9228566 -0.46722496 1.6450825 -0.8029388 4.951834 -2.9506035 -0.09509255 -5.1774845 -1.0201964 -0.3648631 -0.045892954 -0.19904204 3.297636 3.4538898 4.9409795 5.4308486 2.4312985 -2.6999285 0.8909338 0.42964453 -6.6543717 4.7766275 6.167127 0.29134148 1.56446 7.6249695 -3.1480787 -4.432653 2.9818468 2.3466864 -1.143626 0.65274274 2.2605639 7.5382004 -0.683537 -4.1714153 0.5087385 -1.5594362 2.000319 3.911243 -8.379446 -2.0143409 3.6379247 -3.5229185 1.2519504 -1.077481 -0.8853128 -5.8706393 4.147411 -0.48740888 -1.3815432 1.9679387 5.2646985 6.120181 -0.35056713 -4.163126 1.2492365 -2.7859497 -5.356054 2.2626479 0.21162474 3.2533424 4.4132557 -2.733399 2.161559 1.6558381 7.2455435 -2.0026336 2.0547976 -2.7139938 -1.7910302 6.669754 4.3761983 -7.22228 -9.30207 1.5368375 1.3749534 -1.7196875 1.5017872 4.8020687 2.4587812 -1.3411902 1.810566 2.6381059 5.6750054 0.46708286 7.6260567 -2.1625347 -1.7895037 0.90476966 -0.6026212 0.38782373 2.727319 2.394993 1.6539307 -1.3560073 0.108990535 1.6940302 3.3092997 -0.28105536 -2.6356623 0.7928132 -0.68416244 1.3644167 1.0407951 -1.9730581 -1.7318046 0.9458182 -3.581429 -1.2093263 0.5806254 -1.9103767 -0.90224373 3.3799536 -1.5698392 -2.4135644 1.877769 -3.0176733 2.4024 -9.564479 1.2442279 -3.4902952 0.61890715 -2.9776595 3.6423652 1.0366777 0.7235572 -2.037446 -3.4091382 3.4905584 0.18397838 5.175777 -0.41885623 -1.7615445 -0.46436995 -2.0144773 1.1541706 3.4076245 -1.1938089 2.372155 2.006526 0.37237167 -1.7014563 -3.030947 1.7939178 2.4168236 -0.030192241 0.25318116 1.4187093 0.28487465 -2.145606 2.4393487 -1.2324022 -2.607506 -0.4406856 1.6099231 -1.255527 -2.0867705 -1.7797028 4.324041 2.4638195 1.388591 -2.2323966 4.222734 -0.54150915 -0.537627 -4.5966573 0.01678975 0.52847624 2.2621887 2.2310889 -0.15370034 0.8440877 3.6312432 -2.0169022 -4.0730104 0.559057 -1.5670627 1.4622723 5.225532 1.9470879 -0.5975965 -1.3313398 2.9659266 2.616598 4.993869 3.096457 4.0319495 -3.1707985 -0.48856682 -6.6339226 1.1373675 1.008984 0.56580377 2.703655	4,6-dimethyldodecane is an alkane that is dodecane substituted by methyl groups at positions 4 and 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a dodecane.
44558879	-2.0265405 6.502682 -9.313102 -2.3907928 -2.915735 -7.875523 -6.725841 1.4555023 -0.63181514 5.963179 3.1648064 -10.517444 1.775492 9.848623 -1.2114989 -4.713123 3.7266195 0.39540696 -11.369941 8.723019 -3.5018137 -5.806333 -9.090359 -8.133778 -5.048129 -0.20913616 0.27464497 6.787048 -5.4329743 -9.860216 -0.91492844 -0.80821884 3.6778693 12.95652 6.1951327 6.394861 -3.1507788 -0.38967022 0.38833207 2.6328402 -1.6314801 5.682262 0.6559897 4.535981 -6.742272 -2.1881535 10.761383 -7.6186676 -2.9905794 -2.8567429 11.578568 -0.38797405 6.87581 7.7431316 3.4710395 -0.60001606 0.05460789 -5.0936446 -4.562834 -4.3947024 1.1318561 -7.6996293 0.30288252 9.14333 -8.653243 2.949685 2.1204581 6.4113607 -5.9377193 6.002498 3.5235472 5.8454227 -13.864588 -7.4890766 -6.896022 -4.4475293 -14.7379 3.994329 9.691355 11.157928 -3.7159564 -9.192889 1.0517781 8.940018 -0.9390983 2.4732754 4.0006514 6.2948565 13.704985 -7.0168276 -12.666476 -2.1967504 -0.40871143 9.182095 -8.378386 4.8737936 5.526298 -3.610205 -2.2926733 1.823026 4.7487135 -9.340651 -11.790768 -2.543915 6.5853677 -4.704083 1.5783188 -3.4898758 -4.871201 11.23197 -2.614644 -3.9019096 -14.430462 -5.3499303 7.6512313 -3.3024645 6.628909 1.9821695 4.7687488 8.360117 5.1327095 -9.283945 -7.801389 -1.0573466 10.847434 -7.979405 21.370752 5.6856017 0.85516715 10.190555 9.279532 2.8252752 -14.949849 11.450629 16.269875 -2.2785501 3.3419578 0.31356174 9.750185 10.072145 -3.0394053 -3.1858578 -2.131277 5.6973796 14.302116 -4.599827 -5.604043 13.927734 -10.878904 -0.44665068 7.506768 -1.8278884 -13.6599865 0.41276854 -0.4675666 -5.4464426 9.382544 4.374206 5.193536 -12.263825 -8.228565 -0.6194989 -18.912899 -0.8519519 3.172518 -14.075326 21.277786 9.495032 -3.9830656 -4.791496 -1.4017355 -3.8405983 15.844665 0.9131188 1.7785169 -4.8297567 9.0022545 9.763658 -0.30748582 3.2495646 4.731485 -0.7102987 -0.710006 -7.1218133 5.0372696 -6.503517 -5.6705174 6.53198 1.032061 -2.3995605 18.669401 -0.666143 4.2376466 -3.2180877 -6.878509 -0.13758326 -0.15263999 -2.0195923 0.5379328 -3.5755763 -1.0546428 -14.080057 2.8840404 8.45825 0.21384616 3.2280152 5.537438 -6.365095 9.470909 2.4076102 5.7573094 5.214371 8.39976 12.090348 7.176572 11.143756 -4.2546535 4.409922 -2.9415445 -1.2539842 5.237526 -13.236303 -6.2486706 -2.907296 -16.58205 -2.9052916 8.070703 -9.001969 -5.684026 -4.652082 2.2659779 6.8675866 -1.8805912 -5.195736 -0.29983822 4.410776 0.30142507 -2.6824176 4.1241455 0.29062718 4.777988 -11.7700815 -4.1532993 -3.0273848 -0.25887945 -4.5682344 9.455122 0.5572292 -1.6182665 0.95196545 9.882794 7.6611896 1.5550294 0.44427797 -6.1693807 5.9111547 6.619663 -7.021009 2.815547 -8.809808 -0.82246137 -8.03296 -12.876658 0.7146883 -5.024678 -1.218325 0.14249468 9.761982 6.1848083 6.0032206 -0.46257097 1.3912215 7.4845877 11.471903 9.894894 -8.349749 4.750008 -0.18628162 -6.3232746 -4.1323695 -7.6888533 -4.1936855 -4.8360147 4.376838 5.166033 -4.073122 4.770262 2.7976391 0.58079785 -3.0128446 7.8298616 -4.065551 8.478213 -3.531844 2.5590177 -13.055909 0.23830986 7.1643686 1.7700188 3.5864553	Ceftriaxone(1-) is a cephalosporin carboxylis acid anion having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups, formed by proton loss from the carboxy group of ceftriaxone. It is a conjugate base of a ceftriaxone.
443143	4.7224393 2.804971 -0.96895516 -0.942857 -2.6748137 2.0871036 -3.0160942 0.5631569 -4.853919 2.6928742 2.3357706 -3.755676 -0.8708881 1.2739186 -3.2208583 2.4736137 5.5520716 1.5792195 0.2978626 2.6607008 -4.354911 0.08345631 -4.918155 -4.284143 -3.0271764 3.6576242 1.950149 6.6142697 -0.5791966 -0.0427936 1.7190707 1.2604473 0.8692035 3.4721394 4.892559 -1.6670508 -1.0152459 0.6731119 -0.56122476 1.3315785 -4.222186 -0.28563732 3.830011 -0.017168239 -0.46746755 -0.033999324 1.0760293 -1.17517 -2.5581582 2.6716483 2.3565197 -0.07281384 0.05969298 0.10403416 -0.002216205 3.1770685 1.8287786 2.2445073 -2.9435368 0.6909635 2.1845877 -2.8060696 -0.84141445 5.3598027 0.8731145 -0.61312246 -0.1628794 4.4231014 3.144124 -3.7470565 -1.9681637 4.303973 -1.6904199 -3.0941117 3.2728367 -3.5623462 -1.4304873 7.543392 4.0886173 2.9463625 -3.1053994 -4.728308 -0.6300825 5.861402 4.962168 -4.1697454 1.6711031 -2.152544 10.09076 -5.624036 1.3796375 -0.6213158 -1.2044914 3.119509 -3.943062 5.6205997 -3.8216176 -2.223038 -2.179551 0.32196346 1.4212617 -6.5824447 -6.538909 -1.9852351 5.314547 0.5527103 -4.0450644 -3.5584395 -2.9882057 6.559305 -2.0784214 -0.5610716 -0.6854212 1.515202 5.4081635 -5.092449 0.64614075 -0.098248444 3.337548 4.560599 -0.19422221 1.4766479 -6.0605993 -3.5253108 5.659229 -7.1206975 8.142066 2.2227485 0.5926094 5.649612 3.826984 0.24617079 -8.2572155 6.313878 7.025631 0.6112912 4.4315004 0.9221048 4.734514 5.338372 -0.7616008 -2.2833042 2.0940206 6.7693977 0.9095 -1.7505904 -2.9292567 7.5254555 -1.0170387 2.637472 -2.6393943 2.9329686 -3.9980326 -1.5397254 -0.8772938 -2.5120475 5.116927 1.46749 5.0172396 -4.799756 -5.0694942 0.066113465 -7.718469 -3.4098744 -2.759631 -4.6849384 5.841967 3.3430274 -1.3158299 -1.1593983 -4.884627 -0.034795254 3.4674537 -1.6468871 -0.21720245 -0.19637337 -2.5437531 5.0541496 -2.7847955 1.1981363 1.9030309 0.80627775 -4.011252 1.5022309 5.95797 -2.5447252 1.917664 -0.58113605 -0.4308804 2.3768227 5.1199737 4.3213587 4.804887 -3.1663072 -4.453548 2.4829674 2.3331854 0.47876942 0.549263 1.3699222 2.1182764 -0.91482466 3.5558963 4.556319 2.249526 2.882332 0.9413191 1.9202878 -2.9415526 5.6616874 2.4086978 -1.3345121 1.0646504 -1.4304901 6.0699215 0.51974213 0.0054012462 -7.6104054 -2.6812356 1.3338642 5.8501806 -2.1836672 -3.1941628 -2.590976 -2.7201629 -3.1699321 -1.0488085 -2.2224293 -4.2282023 1.3272932 -4.533029 -2.942603 0.5744476 -0.26247194 0.79589766 3.3181076 2.1226795 2.0654316 0.684234 -2.15361 -0.44607946 -4.5911813 -4.890858 1.6584862 -4.0429883 -1.2563128 2.1291597 3.2511528 -2.284147 1.2262759 6.1908555 2.0605755 0.7474382 1.4507834 -2.3140962 4.466268 5.080161 -7.2061796 -0.16083561 -3.445955 -6.13857 0.19181636 -3.3617632 1.4344571 -6.0615697 -1.8807162 -1.0386313 -2.898937 6.823821 2.620788 -1.4218589 0.20650873 -1.1672984 1.8542272 4.379977 -3.8182542 -4.2154865 -3.9676046 -3.6850097 -3.8330512 -6.106454 -3.95106 -3.0798464 -0.642653 1.2604374 -5.5445566 -2.799705 -3.0915244 5.067446 -0.26893336 0.9477338 -2.6216733 5.428495 0.7486916 -0.41392982 -5.6581635 2.5292668 -3.3660026 -1.5446467 4.696929	(-)-anaferine is a piperidine alkaloid that is piperidine substituted by a 2-oxo-3-[(2R)-piperidin-2-yl]propyl group at position 2. It has a role as a plant metabolite. It is a piperidine alkaloid and a ketone.
7010588	-0.67275256 3.4863398 -1.8854272 -6.1116633 0.21785866 -8.00727 -1.424326 4.5555873 -3.2027876 2.064542 2.2179036 -8.253488 -0.26596746 -4.6233053 -3.4773269 -5.8534393 -0.32770836 -1.9070903 -7.5513635 2.620071 -4.933031 -4.7565947 -3.1337137 -5.3334956 -1.6956758 3.2352595 3.010398 2.6039042 -3.6672132 -6.98317 -0.7897994 -3.1796782 1.5074012 6.831278 2.822693 2.4808695 -3.3080397 4.10985 2.0167713 8.122834 -3.237821 0.15138233 -1.5678197 -1.7028397 -10.015367 0.45504954 -2.3326492 3.5537379 -3.4731562 4.996432 2.8557503 1.7957101 0.34406242 4.1261578 3.4597895 0.076789044 2.656548 -0.82265097 -0.87207115 -3.121914 0.12473017 -3.5572278 5.2252026 3.1693878 -5.5774374 4.284597 4.6763043 3.0069659 -0.11935695 1.9176075 2.5879483 5.0665646 -7.059539 -0.41060525 -3.597521 -1.2068971 -2.8734887 -0.39613986 1.1114011 6.7630672 -6.112343 -4.938913 -4.268591 5.2064323 4.9805727 -2.356578 0.16047919 4.7358437 3.2060833 0.76583934 -2.1019716 1.987145 -1.4260875 4.107864 -1.697771 0.624847 0.99524796 -2.1384053 -3.3385503 1.5332807 3.1332214 1.8406903 -3.896362 -3.3925872 -1.1009798 -2.2477975 -0.5989406 -0.2069475 -0.6363832 3.925908 -3.4022744 -1.9259126 -5.141039 1.3519633 1.7784913 -1.6092126 4.025904 3.2317412 2.1390917 5.3327727 2.2781787 -0.49758247 -4.4968944 -0.47518206 1.044026 -4.663927 7.430669 7.714934 -0.20545328 1.0312468 8.841182 0.10236321 -4.250758 5.492781 4.968775 -1.8179886 -2.1361942 0.87498415 11.385979 -0.16338179 -0.8104234 -2.6148822 1.7036585 5.242513 7.7410564 -7.8409 -3.003757 5.4322615 -5.976138 0.6941969 2.1950772 0.108612284 -4.397121 1.1675001 -0.2609187 0.5409179 7.3337326 4.4237633 6.50326 -2.648423 -8.497628 -0.04932386 -1.6593215 -5.5345135 2.0841074 -6.0602217 9.152546 3.8095741 -4.431036 0.34656793 -2.4864817 4.1135163 2.248393 0.8661141 0.37837195 -3.5623407 9.741734 6.963849 -7.1102037 -10.332119 4.8684325 -2.5538087 -5.278368 1.7545636 5.3893437 3.2837994 -3.1107605 0.08358548 4.411099 4.91525 7.8918276 6.682758 1.8464121 -3.920285 -4.4759564 1.8992264 3.4000633 3.8192272 1.9933134 -1.4248519 -6.3977437 -3.0720644 1.1900979 4.006227 -0.89147305 -2.8654141 4.1157694 3.2715993 4.1006265 4.162694 1.1305506 1.7144331 0.25535235 -2.3957205 3.876706 1.6700741 -5.75258 -0.9139837 4.954533 0.837077 0.115520835 2.8348982 -5.351731 3.4700644 -9.629052 1.640051 -3.5227861 0.42247486 -6.987225 4.763888 -0.33174384 2.040833 -7.6932774 -3.3827696 2.053176 4.170703 6.747242 -1.6406598 -0.030640945 -0.801957 2.6650953 2.0312958 -1.4189984 -0.22231339 0.39180484 -4.7797885 0.3668875 -0.11852938 -2.5783362 2.1943822 6.9971256 1.0419042 -3.289844 4.256372 -1.500175 3.361505 6.5717 -4.22036 1.4046024 -2.582305 1.2072005 -6.5944004 -0.130379 -0.020100504 3.3228605 1.2931571 3.4412768 3.6384318 5.6473265 -3.727236 -4.4649568 1.2534851 4.404293 3.8325808 4.193208 0.4014731 -1.3597373 -0.28148785 -1.6821029 -1.9341271 -4.542047 -0.7072077 0.66894424 -0.7570812 5.0249276 -1.5248979 0.7190244 0.6753247 2.9538305 -2.746663 8.984684 -2.1536574 3.3606975 -1.8946502 -1.1504699 -6.2873197 3.191343 1.1614188 4.069879 4.6256943	Gln-Gln is a dipeptide formed from two L-glutamine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-glutamine.
90659869	2.1056612 5.574275 -1.6012094 -3.4342246 -0.25208527 -5.6922336 -4.957113 3.9847765 -4.9469285 6.103463 5.041987 -7.4892607 1.3686134 1.537409 0.65268147 -4.032193 3.046084 2.9336083 -10.3085165 1.9846971 -4.485443 -7.413215 -1.5970781 -8.714535 -2.7079918 6.2268796 2.3534877 9.647883 -3.56546 -7.4934177 -1.5368227 -4.9087386 0.062880486 7.009007 7.037464 4.8417306 -2.4703348 9.632514 -1.0592035 5.241572 -1.7828534 -3.090474 3.182513 -2.8937085 -8.084557 -0.6037875 -1.0116932 1.0679716 -1.0116187 5.2623897 6.674774 2.2772782 5.8566093 4.8523974 2.525648 -2.4318638 0.22983176 -2.073403 0.49472988 -2.9248478 1.5766935 -7.244319 -0.23007256 8.4202585 1.7138653 -0.65649784 1.635304 2.4483538 3.9398687 -4.15927 1.8197638 2.3115904 -5.895767 1.9442363 -0.2303299 -2.4265149 -3.2548947 6.0382047 2.11172 2.8734229 -4.035405 -3.6741643 1.0036544 6.223138 2.7446525 -2.036402 0.2710016 0.6062718 8.592344 -5.9888725 1.8679203 5.002472 5.414288 0.037521698 -0.8867125 0.53583777 0.052809007 -0.87740105 -0.15226543 1.2140934 1.7998568 -0.46406603 -6.3093204 -2.1772265 -2.3015752 3.9737961 0.048229773 -1.5339328 1.784591 7.0415316 -4.567826 0.7187003 -8.12025 -2.6579585 1.8911662 -0.65157497 -0.017746734 4.153641 3.8316033 7.0169873 7.8985934 0.8753315 -4.1496363 -2.0089471 5.070289 -11.83965 8.417337 7.955141 -1.714014 6.009444 9.462635 -3.590253 -5.4447007 3.1620204 7.240496 0.060474224 3.6978884 2.7954328 10.374061 3.6870053 -2.4119868 0.20159642 -0.4341732 6.033022 8.606594 -10.865312 -4.6245017 6.6196303 -5.5106235 1.0529076 2.0050566 -2.1275713 -9.063861 1.6119988 -3.451037 0.7925564 5.856726 7.1417437 10.971937 -3.4572237 -10.235156 3.518085 -3.3963654 -5.9934974 5.782224 -1.7086626 6.676884 8.040767 -6.6704893 3.4533455 1.1455574 7.791096 0.90339017 2.035061 -0.86687326 -0.995891 8.802023 4.604696 -6.562662 -5.6545305 3.2164032 0.6388891 -7.3884616 -0.04846879 6.51823 1.5794563 -5.9017344 1.3296399 2.7573073 6.1925693 4.123082 8.990215 0.2159107 -0.6998328 -0.74922585 2.6611469 5.513563 4.945813 3.9261508 1.884455 -4.743585 -3.530774 2.1194608 4.155386 0.14142372 -4.1167755 1.7762923 -2.3901436 1.8560779 0.21640322 -1.8304865 2.7902596 5.8320475 -8.124932 4.2630725 -2.0179362 -5.685466 -4.0466013 4.3163 -4.022736 -0.7680893 3.4944692 -6.115469 4.821002 -12.352968 1.2186271 -3.6636057 1.2940332 -4.4151163 3.1799026 2.3959265 2.72535 -2.3553834 -5.268154 -0.7523105 0.4645004 8.729726 -1.7376941 -4.3853655 -3.8426533 -2.3126137 -2.3188274 -0.6852221 -0.7635727 1.1597304 -0.38756815 1.2305614 -0.84818465 -4.5345607 2.5325956 7.1356306 1.4035686 -3.6857314 2.665643 1.6548896 -1.7108097 8.500163 -4.7728744 -5.8417687 -5.2729216 0.9695986 -6.0625653 -3.416961 -2.3484144 -0.047115117 0.9377738 3.589547 -5.896302 5.049096 -2.3020887 -3.9716675 -1.6222109 1.7368373 2.7496102 1.0402472 6.2845335 -2.0192933 -1.6027614 3.6918797 -4.1721973 -7.3275247 1.1196257 -0.514334 0.0837841 5.8065653 1.6547513 -0.2348582 -0.6326004 6.214138 4.4991727 4.3167963 0.8044067 6.2469683 -0.23207228 1.6177177 -6.042698 6.2167473 -1.1509473 3.00357 6.1119785	15-dehydroprostaglandin A1 is a member of the class of prostaglandins A obtained by oxidation of the 15-hydroxy group of prostaglandin A1 to the corresponding ketone. It has a role as an Escherichia coli metabolite and a human metabolite. It derives from a prostaglandin A1. It is a conjugate acid of a 15-dehydroprostaglandin A1(1-).
821396	-4.5598993 1.918752 -1.0830112 -0.8853043 -0.47021523 -7.1037445 -7.150174 -1.6711323 -1.2812604 1.8553019 8.718017 -10.219763 0.6927767 15.9900465 6.6572676 0.8241782 5.647293 1.6323895 -9.845913 7.605159 -3.3049033 -0.8801176 -0.09997603 -7.456533 -0.752784 0.5440937 -2.5365782 12.77705 -2.661195 -1.4031261 3.4624078 -2.7527318 4.645341 5.036345 0.9892802 2.8018646 1.0558283 1.7916889 -0.40264803 -2.2071726 -1.8074958 2.7771652 -0.25230265 -7.231891 3.3547795 -8.468573 7.749437 -6.694081 4.1938987 4.912815 5.251003 -4.214337 3.4253109 3.1159048 -1.4616297 2.0961976 -4.693089 -2.1323152 -4.5593204 -2.3948705 -4.748917 -1.7907975 -5.400093 6.3438873 1.7315459 -5.197263 0.18931724 0.44620755 0.78606445 3.609579 0.93362796 0.4911448 -0.69021773 1.0879738 -0.67848146 -3.2999563 -7.7875414 12.056616 8.546572 8.113924 0.2594185 -4.727663 -1.2449963 1.7894523 2.340306 -2.8287258 -1.5970104 -5.8737683 13.747006 -5.069283 -2.416706 -4.9735603 0.7652981 -0.7896663 2.3450253 4.180891 0.51389855 1.6837089 -2.18782 -0.45577586 0.179887 -8.805388 -7.838416 -2.4678574 4.042473 4.054836 0.64188147 -9.249012 1.3932463 4.641624 -3.4324803 -3.179407 -5.3628926 -2.3467314 9.904354 -4.20629 2.5365443 0.80873775 2.9968166 4.3003173 3.8365486 0.781265 -3.7189293 1.3806157 9.531735 -11.144638 8.182885 6.0669537 -4.3860106 4.184129 3.2017202 0.6694593 -10.70688 2.5722885 9.867786 6.097791 0.16202375 -0.40941584 4.3045444 7.362238 -6.3949037 -0.9847444 -1.7377418 2.780822 8.342537 -7.0332284 -3.298092 1.1484137 -5.8494883 4.26703 6.4198065 -3.5652168 -14.017087 2.7617853 -3.057508 3.7223842 6.35325 0.7577027 3.5955644 -7.3262153 -6.4619923 0.10163938 -5.8289347 -2.7290773 6.9689965 -4.724585 9.638537 6.6649075 -3.2459402 -3.9248307 1.4456707 2.5562003 5.9209127 -1.5283884 2.6221168 -3.2618587 2.413361 5.6510963 -7.269401 1.6114697 5.6319304 -0.18422562 -5.909953 -4.1012797 6.809086 -4.938684 -5.39868 4.4471607 -0.796636 3.5589905 3.59166 -3.418404 3.006272 -1.4626282 -4.6079726 0.9533109 1.950984 -3.5045896 1.4361109 0.8126209 5.663443 -5.0598726 3.9985776 2.1146708 1.5794412 1.2582059 -1.5788572 -1.3350034 2.3169327 3.932831 -2.1678262 3.9579697 0.7597893 -1.1152912 4.6469965 1.6778518 -0.44815493 3.7068667 -1.4957101 -1.6221142 7.540044 -10.051955 -5.860046 -1.2381809 -7.015649 -3.2676804 6.2947145 -2.8643088 -0.8870852 -4.3596196 3.6155078 8.439383 0.942618 -3.481089 -1.0912699 1.8648866 -1.629617 1.3480029 -1.0531244 -0.87485135 -0.32868138 -5.9092937 -3.639747 0.073970035 -0.34517935 -1.9770967 3.4705875 0.12608883 -2.9688892 0.7889501 1.0558287 6.9754443 6.6662774 -0.08138008 -4.790129 -0.2034939 1.7873611 -6.5416303 1.2955831 -5.3350186 -3.0517597 -4.9310904 -6.401651 2.9726832 -8.271987 -1.0433669 -3.2179847 1.6360254 0.98181105 5.5647073 1.9641759 -6.4729624 -0.026907958 10.373304 10.596737 -5.9085903 3.4907649 5.270577 -0.24323341 -2.7079377 -12.672504 -6.2867537 -10.414317 6.6467147 7.3955936 -5.3669033 4.5371304 -0.3490982 6.7909493 -0.6548064 0.30706817 0.22151527 10.519187 -3.5252533 2.2031968 -5.0041447 -0.25817215 -2.5398138 1.7299086 7.1318254	(S)-laudanine is the (S)-enantiomer of laudanine It derives from a (S)-norlaudanosoline. It is a conjugate base of a (S)-laudanine(1+). It is an enantiomer of a (R)-laudanine.
91850224	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442669 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.91398656 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0.8487171 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.43328 2.3817832 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.9956794 -2.291647 7.808334 -0.5915653 11.877016 1.086219 -3.6905894 7.6389885 -2.7648544 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.54989594 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.454161 -12.579928 9.074044 -0.7365626 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.0433582 8.8116045 3.7954543 -0.40315825 2.1368506 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997383 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.460676 1.2909334 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089668 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520623 -1.2114961 4.9758472 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600442 6.1438656 2.0800614 -1.5055801 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560911 3.137231 -5.600255 -1.9175832 -2.312533 0.45931494 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587898 8.599747 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511875 -1.9634633 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.312571 4.022767 -6.888741 -3.7220259 1.6996773 -0.09850147 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545534 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.2253346 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Beta-L-Fucp-(1->2)-alpha-D-Glcp is a glycosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose.
441934	3.7004914 11.059195 4.7055254 -3.5793288 -8.481728 -26.205915 -0.08915155 -0.9686216 20.0092 15.965212 7.4660416 -12.339781 -14.923313 23.162737 10.1361 -1.1397578 25.27446 -13.477555 -42.55732 15.419467 -9.536591 -31.238117 -19.695116 -7.558765 -22.819588 4.7174444 2.9117866 27.329567 2.901712 -12.608857 5.672474 1.7312696 3.8811176 18.184048 35.753807 -1.0925237 -5.630589 16.794083 -4.4536104 -2.6610866 -21.080616 8.329357 10.743703 -5.009427 -7.2211146 -0.36705217 1.30177 8.035809 -2.7907152 31.594084 14.836241 -12.79651 18.691723 1.551686 22.252033 11.5212145 -6.6154304 19.586338 -6.650345 -5.55372 14.74988 -17.904274 -1.1394743 25.149643 -11.5663185 -7.18708 9.191422 8.6942835 3.4568791 -16.818827 -6.5610247 7.7969465 -22.966604 7.546281 7.014145 -10.752401 -22.174253 25.452726 4.2104435 3.6337767 -14.63351 -9.485198 -6.7030873 11.522468 7.9253697 -7.9762883 16.395555 -3.1561332 19.639565 -7.6084766 4.051436 -4.2525606 -1.4923487 3.811544 -3.1615803 -0.7810476 12.799067 8.3596 -2.4316971 -10.253531 15.345058 -9.987253 -22.151999 0.46077475 18.36643 14.176253 -8.636845 -4.6505184 -0.00028987974 16.339119 -18.630781 12.958105 8.042442 -6.8008347 25.31826 -19.716866 -7.56746 6.0835404 21.111418 19.78076 16.430468 8.465703 -15.446452 -6.4500666 15.315759 -40.09801 28.31279 14.536976 -22.488905 20.75296 0.21869162 4.5354156 -26.97585 22.472298 37.052586 10.66423 11.049434 0.44886592 30.357422 26.327906 -19.644388 -0.21515636 5.9493947 10.09367 29.691637 -20.349966 -19.270475 25.565645 -24.504559 3.333494 4.91842 2.3951936 -21.334055 9.819461 6.2759633 7.6718354 27.692644 19.691088 35.19949 -11.793158 -30.42716 3.6358485 -15.816991 -6.174578 -8.301665 -0.8137691 46.16475 15.738525 -21.877956 -5.5480947 14.816688 23.910658 9.243344 -1.5004209 -7.8498983 -3.513824 16.795246 24.045378 -7.0535483 1.8631377 -17.552057 5.5803685 -21.298445 0.38592595 7.7753654 -4.0016603 0.1263248 -10.682566 6.3615346 -1.072339 14.581105 13.3904505 7.6214004 0.7831947 9.42088 14.112356 10.002759 -0.81436247 4.9444757 8.601868 6.0632496 4.6395226 13.072739 25.323935 10.7399645 2.5510972 2.3856897 -2.4247558 2.654138 14.9466305 3.460868 -2.473024 -18.730152 -14.335759 -3.5455825 12.932248 0.7350879 -0.6118105 8.818508 -6.076468 2.81607 -7.3804655 -6.355395 13.007811 -7.019656 -20.742437 -16.798222 7.059812 9.470069 10.542719 3.0203493 5.0941596 7.061011 -0.023649886 -2.4789157 4.9657555 19.362963 -1.8110734 -21.490664 -19.844603 -10.1682825 -0.25944144 -6.3708076 0.9550206 5.364103 3.8941097 -0.043204963 -2.268874 -8.108563 -7.702211 5.5243936 5.9514503 -10.796046 9.451736 9.358986 19.273527 5.3041525 -24.305082 -7.3428717 6.7379794 -19.208559 -5.764929 -2.8316941 -1.2582415 -1.1306918 -9.046003 13.318109 4.9182935 17.519405 -4.818649 0.8779166 -2.0949714 -1.4800063 9.6102915 27.834679 18.48915 -5.019933 -6.234477 5.538955 2.3335335 -11.207669 -6.11045 -1.5199928 -1.2302006 10.410961 -17.883326 -21.404343 -8.045316 26.536247 11.401478 10.476754 -9.547732 38.36464 2.3150008 -0.43645668 -33.04172 0.313794 -4.8628464 13.238193 10.515903	Notoginsenoside R1 is a ginsenoside found in Panax notoginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antioxidant, a neuroprotective agent, an apoptosis inducer and a phytoestrogen. It is a beta-D-glucoside, a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
98523	1.9811753 2.5622044 -2.5589952 -3.5524414 -1.7203152 -3.4302917 -4.7261424 3.0995471 0.08632594 3.7723258 5.06832 -7.7198462 0.9230646 10.202338 4.3314357 -2.3499384 7.7941713 0.41876084 -10.668632 4.1598334 -3.914199 -9.951792 -1.6726944 -6.108789 -1.3781166 2.1940644 0.50389904 11.495462 -2.3248281 -5.408739 1.3268435 -2.2609189 1.516156 6.4101834 5.6497483 4.1258116 0.48707166 5.7994084 -2.408144 0.34216172 -3.4401467 0.09794098 5.2456536 -6.9039536 -0.84612924 -2.7209802 3.9888132 -2.8961232 1.8032303 7.234164 6.16454 -2.000755 5.2389784 3.7986557 1.2700676 2.9918163 -3.4801462 -1.3589505 -1.6665626 -1.5323405 1.1546134 -6.979062 -2.1614609 7.6085033 -0.041177183 -0.58834815 1.906512 4.3261247 0.43338728 0.91693586 0.4269467 -1.4918605 -4.5596952 -1.7240559 0.113763735 -4.3286514 -4.176297 9.268784 7.6701813 6.122925 -1.7762069 -2.4563246 0.87166554 4.8196154 1.7917855 -3.227628 0.9510286 -3.2538652 11.520823 -4.666403 1.4184868 0.28174376 -0.027431741 -0.29079738 0.49464226 3.6884787 1.3922495 2.392403 -3.1844585 -0.11295778 2.5202284 -9.132179 -8.108465 -0.62414575 2.6713703 3.5373204 -1.2633969 -4.595276 -0.6008804 2.6867898 -4.705133 2.290181 -1.9871398 -2.0635676 5.5133224 -4.5001373 1.9989127 0.23308639 4.8175716 9.659252 5.983499 1.5077426 -3.2729006 -2.4951324 6.9900513 -10.473039 8.495017 4.3887463 -3.1898158 6.3667865 6.7085214 1.1453832 -10.085033 3.3381996 10.770731 4.956389 1.9902877 1.5868784 9.527439 8.788368 -5.3713865 -0.91492915 -3.6559463 3.5237746 6.8679523 -10.095673 -4.4508767 3.8014905 -8.141257 1.0295681 1.4118919 -3.3557134 -12.001901 2.9261367 -1.3017656 -0.6834074 7.0846715 4.2042794 4.169385 -5.8501167 -6.1853113 1.776056 -3.2258406 -5.706234 2.068568 -2.2597342 8.731396 5.596716 -5.357664 -2.045602 1.1225365 6.716294 3.9677477 0.34464216 -2.3699272 -1.6879596 4.618264 6.138663 -3.8195193 -0.17287356 3.230608 1.2678145 -7.810839 -2.136544 5.2391667 -1.0485412 -6.865894 3.5313094 2.3402426 4.7740145 4.7831526 4.6307974 -0.20351636 -0.72425526 -1.7654116 -1.9643608 3.1265428 -0.93259984 1.6827716 1.1127777 0.48893547 -4.684619 2.481772 5.557027 -1.4594487 -0.63959056 2.6170583 -2.6829498 3.306325 4.060755 -2.361544 3.8968713 0.6127267 -5.06436 2.9134326 0.6403518 -2.3253045 0.24370068 1.3744478 -2.963513 1.7234362 -3.2914913 -7.01392 2.4428194 -7.213142 -2.7996976 0.70165604 -1.2527555 0.28251177 -0.33736283 3.8295271 5.552945 2.260826 -4.4218917 0.1152617 0.8359163 3.2572727 0.53563565 -2.0852113 -4.4078574 -1.763019 -3.8253725 -4.5271873 1.2058536 -0.11195308 -2.3519378 3.2323685 1.7652347 -3.7240508 -1.5886818 2.4137232 4.9074864 0.6880663 1.58878 -1.5390903 0.4042665 6.6050606 -5.439625 0.6209028 -4.9152117 -2.5994067 -3.0651047 -4.937538 -0.11888054 -5.54692 -1.0989859 1.1119779 -1.6830033 2.689019 1.5148499 1.1842377 -3.3547785 -0.15644646 9.147234 6.1222296 -2.287963 0.7059449 3.514496 1.0413644 -3.9186873 -10.269986 -2.7736437 -2.2845335 4.373887 4.9368324 -4.6574817 -2.1331136 -0.1943322 7.376975 3.5081236 3.1227496 -0.45862967 9.8528 -1.3318069 -0.69178295 -9.745738 4.5387483 -2.2979681 1.9676641 6.539623	Delta(9)-tetrahydrocannabinolic acid is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It has a role as an anti-inflammatory agent, a neuroprotective agent, a biomarker and a metabolite. It is a diterpenoid, a benzochromene, a hydroxy monocarboxylic acid, a polyketide and a phytocannabinoid. It is a conjugate acid of a Delta(9)-tetrahydrocannabinolate.
11953814	0.9354185 2.0271118 1.3412627 -4.5486827 2.5304294 -5.457754 -2.0508394 2.3327384 -4.1386156 2.2194488 5.3016276 -6.26129 1.0604613 1.3585614 -0.9370638 -3.772894 -1.7845354 1.3926122 -9.200671 1.1415155 -3.9093199 -5.3890967 0.3626993 -5.917011 -2.5621104 4.3605895 0.027641911 7.4929776 -2.9509094 -7.16028 -0.72573614 -5.916274 -1.874496 3.4104598 4.3509665 4.7182097 -2.8565784 10.423544 0.7591262 7.1650248 -3.5960257 -4.0338945 -1.6514457 -1.7664022 -8.627657 0.9387016 1.0729023 0.2572077 0.038532034 2.6993492 5.99175 0.848323 5.270562 1.5626452 5.2913804 -3.7674408 2.7819822 -1.1520302 -1.5554578 -2.864761 0.021183461 -6.8963757 2.6119852 6.6908154 0.8767351 2.355983 1.4714361 -0.6477631 3.5170562 -3.0006127 -0.06717639 1.9991212 -5.3371897 3.3456655 -1.4929906 0.8265766 -4.499417 2.4601445 0.95801735 3.977372 -3.631319 -1.4658552 -1.6112369 4.432789 2.167017 -1.4182333 2.4299526 3.2274554 6.290403 -1.662331 -1.2257248 3.2147129 3.4053926 0.049833342 -1.6085722 1.8637897 3.1981344 0.495194 2.6479888 2.524233 3.23389 0.8821068 -1.8922092 -1.4025164 -8.404056 1.7199564 -0.45882452 -3.2921145 2.4590468 7.4407544 -5.0708756 0.52640235 -7.622273 -1.0800351 2.4087389 4.2077427 0.5422827 3.355372 3.1510031 3.883741 7.905282 -0.54141015 -3.2808514 -0.8069076 1.2939739 -12.81313 7.991161 10.159354 0.5186261 5.0082617 7.29522 -4.235137 -4.367231 2.8736649 4.0422173 1.0022517 2.0304646 1.0586408 11.115704 1.0514514 -4.913681 1.1823725 -0.28442508 3.227353 8.908565 -9.399 -0.43909034 6.1571116 -4.5468144 1.0190564 2.0598803 -0.09227924 -9.38622 1.3175123 -2.9260876 3.0070639 3.502562 6.267882 10.679971 -1.2620529 -7.182287 4.5793843 -3.2734473 -6.535205 4.5064 -2.9422412 3.6780338 7.485101 -2.7095373 5.5942917 4.6244287 7.944855 0.19375736 4.453852 -0.34747812 0.21101302 11.786707 4.0230823 -6.9530134 -9.027943 3.4252305 0.98077965 -4.3618264 -2.5156631 5.0354915 1.9396458 -6.781625 3.2398357 2.2022126 5.8016233 6.571288 10.994885 -0.18213606 -1.7838116 -0.9720684 -0.34446484 1.7363502 5.557515 2.715525 0.43768668 -5.0952287 -1.1547104 2.0244758 1.844937 2.3665843 -1.7156953 2.0382867 0.15609285 2.7292824 2.829048 -3.3150697 -0.5438577 1.4858489 -3.9109402 -0.33867282 0.7844165 -4.170575 -0.60258937 6.200811 -1.2297199 -1.5010432 5.1407914 -4.246499 2.8529792 -10.72802 -0.42299056 -3.2358568 1.297223 -3.1974812 2.6817856 4.4582877 3.3078032 -4.2421417 -5.722066 4.2476177 1.6868842 8.079149 -0.95758146 -4.274986 0.26327246 -0.2972906 0.8705825 2.2277148 -1.8394235 2.6080399 -0.23263738 0.24288213 0.9548512 -2.7333958 2.4615188 3.6866326 3.188085 -1.2136934 0.66597766 0.560549 -0.71660507 5.2674065 -2.4962208 -2.690215 -3.5821671 3.7878172 -5.020538 0.050949514 -3.8983493 5.6270804 2.2805934 0.61569184 -4.0223265 5.6196256 -1.8318722 -4.0046897 -1.374352 4.89669 5.2775755 3.1505044 4.686885 -1.0560831 -2.4631765 1.777201 -4.8820896 -3.6492887 -0.58298373 -1.9455785 -0.038309216 4.7391763 2.9673824 3.7670496 -2.87677 2.5634143 0.09238477 9.021085 3.6338017 4.8735356 -3.2545736 2.3983946 -8.307461 -0.33458298 3.1830363 4.028449 4.3204513	O-octanoyl-L-carnitine is the L-enantiomer of an O-octanoylcarnitine. It has a role as a human metabolite. It is an O-octanoylcarnitine and a saturated fatty acyl-L-carnitine. It is an enantiomer of an O-octanoyl-D-carnitine.
122198204	-7.4118643 42.851852 24.006046 0.61676455 8.128595 -104.42761 8.768706 -1.4117796 65.04328 18.591505 -6.7022624 -27.748531 -52.54726 42.277683 27.240253 -14.666399 26.859669 -40.1461 -129.28697 59.766953 -29.069384 -73.28834 -56.392963 -26.68133 -53.111374 15.192986 8.146924 30.23494 8.769472 -28.380508 9.748165 -5.754987 16.9883 44.927753 92.82535 -3.591223 -24.788338 53.7393 9.846622 -1.874418 -62.03277 16.146122 -11.932513 7.5244985 -15.3431015 2.2941325 -5.240954 34.196255 -3.810011 108.51211 34.53825 -15.5301895 49.098873 2.0933573 77.449165 2.8407762 -19.792969 44.94181 -19.559584 -10.041978 17.588625 -39.303444 1.0709689 30.333094 -27.071655 -5.057565 17.34595 21.380651 -6.142989 -42.367577 3.1327498 25.15176 -43.02542 27.648607 4.6336074 -31.214642 -83.04476 64.102394 -10.702487 13.10117 -41.907707 -36.886433 -23.480703 12.677029 24.903526 -6.964625 49.16931 15.450843 39.130184 -22.26036 -4.603143 -5.2631817 -2.571984 9.686619 -6.0998197 -30.394218 43.10578 16.29873 2.4170403 -16.909775 47.330666 -1.4627388 -68.95846 -1.322261 48.73217 25.490276 2.8356786 8.664922 10.668764 21.06051 -34.566833 33.78044 25.429657 -13.190917 77.45828 -47.95513 -25.536703 21.50382 55.834488 39.291996 53.082848 17.164497 -65.966835 -18.18704 27.255354 -106.13491 79.07088 39.13046 -64.963394 40.63703 -1.2410588 14.890488 -54.1707 78.46317 113.32994 27.66529 32.04762 -15.560122 70.567474 69.384346 -45.228275 3.1383593 21.686459 18.398531 115.79639 -34.126633 -43.129 83.12126 -66.15154 15.483167 53.693077 22.046696 -45.677914 16.344172 -6.3841944 39.634296 94.04291 52.592327 98.94448 -21.890217 -91.04138 6.6394897 -41.497135 -2.4251325 32.16901 -12.377487 149.3889 36.107285 -47.881165 -0.1465351 42.146275 55.819424 41.24748 -18.844593 -14.765344 7.5493255 62.399807 56.84651 -14.995956 -6.574227 -57.547237 13.297747 -51.683468 -2.636737 9.49809 -19.579857 22.266146 -46.44445 14.756284 -8.599821 33.481754 29.1161 9.746753 36.024044 3.706349 41.23462 5.0880203 5.3587155 10.060856 10.886008 5.646351 -6.599908 29.753685 68.09754 31.044271 -7.132772 -19.997551 2.4988027 -5.3806205 44.38489 11.029848 -14.036526 -44.377758 -24.26506 -29.652452 42.85611 -10.422569 2.8864005 25.704483 -36.67111 -14.040259 -12.280444 2.3201177 47.6834 -20.278957 -53.76498 -53.17689 10.324286 29.340673 19.590122 3.6394405 13.366674 19.099407 10.220098 -14.356751 6.498537 65.44446 -2.1242232 -70.15634 -31.450438 -20.30728 -13.913024 -3.7079227 -7.6639776 47.63098 13.949481 6.033111 -39.669224 -9.700605 -10.128792 15.17802 16.63189 -33.392525 28.729126 39.183945 47.922325 -2.3752685 -81.25529 -37.98561 19.29033 -40.40286 -31.22598 16.115967 -4.3139796 14.028546 -25.5492 39.60005 22.950533 45.11255 -7.288922 2.823206 7.579233 4.10929 0.060223937 81.851395 78.63003 -4.7009177 -37.965927 37.16826 31.769135 10.909212 -23.132235 5.713832 -2.8527637 52.12467 -45.670338 -31.38059 -25.614756 62.077244 18.104496 17.420744 -26.38116 90.72437 -4.6666803 27.61681 -69.81373 -11.600751 -21.344822 40.612087 20.371271	Beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-O[CH2]2NH2 is a glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. It is a glycoside and an oligosaccharide derivative. It derives from a beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc.
45480545	-0.07206029 9.623549 2.4873543 -1.2840647 0.3701405 -14.025555 1.633743 0.9758627 6.6735525 2.6592789 1.4118323 -4.662255 -6.2280126 5.659459 2.0955524 0.53975916 3.7813473 -3.629785 -16.452282 8.187062 -5.861557 -9.81055 -6.0770226 -3.862086 -7.2699785 2.240697 1.7674484 4.3288126 0.49178702 -4.0642385 0.7897823 -0.7738894 0.52729094 6.3469253 12.11234 1.6196309 -1.1815048 6.7716885 0.09708202 -0.22707063 -7.3706427 1.1419035 -3.1883159 -2.1993325 -5.0266385 1.4724593 0.47587484 4.242721 -1.1415645 11.738571 6.6932263 -0.27295154 5.9682484 0.4813268 9.805015 -0.9524904 -1.2762513 5.5774536 -3.8074875 -3.687241 3.4169312 -6.781037 4.372311 6.4382477 -3.6786535 0.041166626 3.0080662 1.7096411 -0.22615807 -3.2454944 0.80740714 4.367943 -7.124532 3.3753603 0.025967017 -1.6214255 -9.505437 7.6911483 0.60750794 2.3246145 -4.7828813 -5.4328494 -2.0597844 1.8057921 1.4756607 -1.3621917 8.009135 2.9955468 7.2841167 -2.5146496 -0.73657537 -2.268762 0.3949843 0.6669882 -0.7632281 0.0037360191 6.6225 1.2051029 1.5557252 -1.505449 7.229914 1.6030777 -8.893555 -2.0749772 4.4321012 0.12141517 -0.7286942 3.425171 1.9620309 3.2033694 -6.0386877 0.82012665 0.51468945 -1.1305687 8.84163 -5.0071516 -3.5476944 3.3557158 6.4420466 4.3579636 6.5803833 1.9031688 -10.890636 -1.6348292 2.5925388 -10.063257 9.908976 7.442229 -7.8788667 6.6039476 1.5416855 3.3657613 -7.4728785 7.8234763 14.75873 1.0282347 4.24256 -2.0260487 11.613274 7.360836 -4.532135 -0.110576384 1.5931185 2.741711 14.673818 -6.122609 -4.190841 10.909015 -8.64724 2.5135105 7.8234363 2.277599 -9.2304945 2.0527556 -0.6634537 4.2044873 12.755553 7.96474 12.354567 -4.236045 -9.893041 1.3901604 -6.6876993 -0.8712147 3.8569777 -2.4667766 18.086761 2.9181833 -6.7682605 0.6024526 6.03119 8.646403 5.334844 -2.0914283 -1.7253988 0.7634771 9.453534 7.3004107 -1.2770592 -0.8712084 -6.1069574 0.004371166 -6.848918 0.35771918 2.4862916 -1.9739578 4.2336826 -4.078306 1.9805526 -0.7136569 4.8728466 6.294735 2.119999 1.6496925 0.13100594 5.2254825 2.456058 1.2507057 -1.3419495 -0.093231186 -0.5071944 -1.1189185 5.0238495 7.4037056 4.582384 0.8032318 -1.6683578 0.21815397 2.2657886 6.669498 2.839112 -0.06824924 -4.3423004 -0.4612353 -3.783297 4.208381 -2.476837 2.299329 6.6409173 -4.6823053 -2.4544091 -2.447595 0.26368397 6.628054 -4.1853776 -7.1562138 -5.764791 2.45877 2.4493544 1.2209257 1.997616 3.0635383 -0.075478986 1.2331761 -1.4119344 -1.125015 8.21625 -0.50709337 -7.1712923 -3.579584 -1.9070555 -1.1673962 -0.41295946 -1.8572586 8.601146 1.0281838 -2.41677 -3.8332016 -0.21743035 -0.6144268 3.063412 2.1663675 -2.490479 4.0163503 4.34283 4.077591 0.041972045 -10.058426 -3.6973743 3.91564 -3.6962254 -3.2463162 1.9940925 -0.3921261 3.2030065 -1.523529 5.1231537 0.71347815 5.1861305 -2.5752761 0.47112918 2.2097123 -0.30906567 -2.7970579 10.739355 11.114761 -1.8483732 -7.735769 3.9701312 3.0685387 2.576719 -3.2823834 -1.0718879 -0.9329748 7.2312665 -6.029331 -2.0545766 -3.3475256 5.7775583 1.0665358 2.000267 -5.0132074 10.966351 -2.9254768 1.5008683 -9.400801 -2.9464557 -1.3876697 6.1059775 3.1970582	1-(sn-glycero-3-phospho)-1D-myo-inositol is a myo-inositol monophosphate derivative that is 1D-myo-inositol substituted at position 1 by an sn-glycero-3-phospho group. It has a role as an Escherichia coli metabolite. It is a member of sn-glycerol 3-phosphates and a myo-inositol monophosphate derivative. It is a conjugate acid of a 1-(sn-glycero-3-O-phosphonato)-1D-myo-inositol.
86289850	1.3677504 4.520418 0.77831763 -5.032384 1.0267253 -9.006191 -1.0735844 3.8887346 0.36403805 3.5451257 1.7467571 -6.8947287 -3.7814412 1.3874346 0.29474604 -1.0996231 1.4435083 0.74839365 -14.576538 4.3838325 -6.583924 -9.630228 -3.2026994 -10.465577 -5.35098 5.243637 1.100275 8.910959 -3.2432604 -5.159651 1.2878518 -3.4288673 -0.19646008 7.086776 10.335582 4.8510246 -4.8073897 12.894565 -3.26563 4.330644 -6.778632 -3.2491784 0.21970296 -0.22614273 -7.356416 -0.76708186 -1.4670348 3.1280513 0.05453029 11.348688 6.1394463 0.7029717 6.531928 2.2637796 7.1421 -3.4441051 0.4924408 3.2355766 -0.1151669 -2.4657226 0.1066888 -9.436184 2.2065423 11.227307 1.6861542 -0.9952535 1.4449086 0.7142871 1.9278758 -4.0627985 0.36145735 1.6923385 -6.967355 6.447021 -1.1063021 -1.797963 -6.152939 8.056362 1.2345004 3.3445103 -9.798384 -4.274648 0.11365613 5.2535443 3.9689302 -3.8727782 4.540988 2.4139163 11.155864 -4.5824246 0.39123523 3.878229 3.2880356 -0.06422809 -0.5258034 -1.1236475 1.9547861 -1.323509 2.9996176 2.2922342 6.6858015 2.0658271 -7.1701775 -3.0346022 -0.77774733 5.1842175 -2.2576873 1.0133201 1.1079007 8.675133 -6.578826 3.788512 -3.7372897 -0.93567073 6.2644224 -4.829298 -1.5842226 4.941385 6.760705 7.77356 8.965091 3.9211006 -9.118891 -2.347997 3.5261261 -15.183074 9.948317 9.196582 -5.792091 5.2364326 7.4205823 -3.2718403 -8.379605 7.7172055 10.846606 -0.662484 4.201994 2.0175998 13.805374 3.8124728 -7.664864 0.31581086 -0.23237015 5.100298 13.340185 -11.540742 -6.317072 12.619101 -9.208825 2.4237456 5.088119 1.2821851 -7.569303 2.5621216 -4.0325933 4.6772118 11.09971 10.273695 14.812455 -2.4386644 -13.078309 1.3349768 -6.311435 -4.9407563 4.813286 -0.5940776 13.590864 8.757564 -6.682829 4.2588124 5.093321 9.599578 1.7563202 -0.39973456 -2.6804545 -0.55794734 13.747317 8.073202 -9.114497 -9.355561 -1.2367302 0.4872898 -8.087916 1.4814895 5.6965795 2.4565794 -2.1712382 -2.0476232 4.93981 6.160312 5.507745 11.080624 -1.0397941 0.26229498 -0.121174745 3.8489857 1.8539659 4.933622 4.5717 1.8677981 -4.879501 -0.3135078 4.668266 7.4489355 3.4948726 -5.6620317 -0.36132464 -0.4028345 0.08808372 3.5961092 -0.032685474 -1.3191842 -0.42127806 -7.598868 -1.0244149 2.2856493 -4.9837966 -1.8258829 5.845535 -4.7298374 -2.771805 3.6983638 -3.0907464 6.238168 -13.929571 -1.9251657 -7.054407 2.7258012 -2.8895931 5.5936046 0.971458 2.154652 -2.4969366 -2.6581478 -0.19489153 0.38349575 11.441615 0.72300625 -7.505379 -2.7443197 -1.5512055 -2.4496853 1.1592739 -1.4430062 6.6563425 2.185061 1.308575 -3.2062328 -3.7557654 1.8293308 6.679542 1.0843823 -2.781922 4.120013 1.6914839 0.5178938 5.9579563 -9.808554 -5.925541 -0.6768799 -2.3566978 -5.7923408 0.0076733846 -3.1806896 3.9253757 -1.1610727 3.159139 -4.3464246 7.7968407 -2.7907345 -3.3652725 -1.7502766 1.257551 0.8338158 6.7872195 10.274186 -3.6215458 -6.5304446 4.422413 -1.5370128 -4.156956 -2.4397924 0.4020432 -1.3758166 7.435643 -2.457657 -1.7746998 -1.7239169 8.312704 3.1205413 5.369382 -2.0227091 10.670743 -2.116899 1.9873329 -11.886168 2.8125303 -1.7066119 5.3775268 5.971204	Bhos#24 is an omega-hydroxy fatty acid ascaroside that is oscr#24 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#24 and a (3R)-3,14-dihydroxymyristic acid. It is a conjugate acid of a bhos#24(1-).
184959	-2.1556747 7.8345666 1.9900595 -0.7609094 0.29795533 -16.919806 -4.513478 -1.3487446 6.8741517 3.3274786 0.8408768 -4.4041004 -6.3927608 8.053121 3.2395632 -0.4535113 5.247469 -4.4156065 -22.665934 10.329538 -4.653269 -9.689901 -7.476901 -6.4469695 -8.527588 0.90950227 -0.20502675 8.175274 1.9902071 -6.1347713 2.190557 -2.0615833 3.4015946 7.4625287 14.510455 -0.026928172 -1.0748163 7.5176344 0.47023565 -1.9218231 -11.269653 3.537029 -0.006453693 0.13135672 -4.2139773 -2.8208761 3.4542935 2.2535102 -2.4079618 14.933812 10.059981 -1.5725021 6.76055 -9.221211e-05 7.3342733 -0.03784002 -2.6940365 5.5082755 -3.8741162 -1.2020708 0.8153079 -6.5067616 0.35293943 7.2673197 -3.5253806 0.89158756 2.2616992 2.0524457 -1.0883719 -5.1985397 -0.25549117 6.991605 -7.408113 4.342254 -1.7394964 -3.4200335 -13.380366 11.56448 0.57660484 5.6055655 -5.6244316 -6.3130846 -2.5143106 3.8748379 0.26913157 -4.3677087 8.195721 0.0025143325 9.778338 -2.5168097 -1.5675974 -7.4178653 -1.010668 2.5936768 -1.4659166 -2.9876328 5.5730166 0.79863214 -3.3182898 -2.5320694 7.456217 -0.51660615 -10.083861 -2.2698045 8.105974 4.887263 -0.01916343 -0.18316713 0.72700214 3.7912092 -5.1857557 0.27861303 1.781858 -2.981086 14.248848 -8.333268 -2.274105 5.371566 8.320212 5.9417844 7.248975 0.06830476 -10.327397 -4.1164703 7.18321 -17.602577 12.624573 8.882381 -9.844346 4.980029 0.6660801 1.9315429 -11.318301 10.343619 17.604544 4.195279 2.5739567 -5.5916986 8.548893 10.230317 -5.4744315 1.4847999 4.9543695 3.51956 20.0746 -7.36918 -7.0594788 12.187454 -11.859096 1.722377 10.614509 -0.66755986 -9.471939 4.3280816 0.34698415 6.470195 12.31979 6.7084904 12.15943 -6.3484244 -12.620884 -0.1517956 -5.4842186 -1.3698614 3.9830217 -2.9711313 25.823593 7.396895 -6.4413366 -3.0857058 4.1744056 7.0815477 9.016611 -3.8329506 0.7148776 -1.7130351 11.788765 5.4040947 -7.1146703 -1.5035439 -4.458567 1.5074998 -8.980032 -0.6323095 3.4445286 -0.4756208 0.13891724 -6.359151 1.5493076 -1.2290255 9.252036 2.718886 0.6668809 1.6304015 -1.7744031 4.190255 3.2854042 2.4396625 2.9350615 0.7740603 1.3367735 -2.7874808 5.5635104 10.081237 6.0555873 -1.4562442 -1.9031837 -1.4551681 2.279843 5.717415 1.929013 0.8910086 -6.787701 -1.97239 -1.7856512 8.083688 -2.8107722 3.3700106 4.062552 -5.929672 0.8240694 -5.280104 -2.6532977 3.8937526 -5.753091 -5.3432307 -5.388973 0.7637835 3.2878284 2.7669144 2.4257796 6.9244647 2.856824 2.7079115 -3.4184363 0.6805488 6.1702313 1.3058256 -9.840998 -5.2568436 -2.2460768 -5.5370855 -2.5321229 -0.67096925 6.8101625 1.0060127 1.367646 -5.9160194 -5.3410845 -0.6022557 2.0589297 5.581124 -0.9536358 4.0698605 3.331605 7.7858577 2.4710178 -14.136811 -3.7899141 1.5291531 -7.7903433 -3.268509 -0.15116942 -0.8531481 0.3116886 -5.2933426 5.300751 3.485902 6.560483 0.32530057 1.7276759 -1.1278143 0.62722015 5.344009 17.452333 9.340835 1.5471396 -1.5048667 3.3256376 3.8258314 -2.5900798 -8.3066025 -3.809381 3.501246 7.8379498 -6.088999 -3.821919 -5.909922 9.358754 2.7798796 3.611427 -2.6963673 16.545485 -2.9886816 3.9382493 -13.396902 -1.7604631 -2.3417487 6.591362 5.080594	Lucumin is a disaccharide derivative that is 6-O-beta-D-xylopyranosyl-beta-D-glucopyranose having an (R)-mandelonitrile group at the anomeric position. It is a glycoside and a disaccharide derivative. It derives from a (R)-mandelonitrile.
56656175	-0.368256 6.201019 -4.2909756 -1.9143938 -1.3798883 -5.6506877 -3.4117699 2.6247628 0.7203572 1.2673655 4.609311 -5.91824 0.33458108 11.527759 4.684117 -0.617682 7.139325 -1.1569693 -11.78387 3.610932 -2.3106816 -6.047957 0.29399356 -3.7746959 -0.27299926 -0.22811842 1.1281666 9.435043 -1.1517496 -3.3141022 0.1361831 -1.9147954 4.4925203 5.2648754 2.5337918 4.526075 1.7752898 2.3053 -0.49235654 -1.6615386 -1.9018508 2.0159192 1.0058025 -7.8460064 -0.07345861 -3.4782643 6.9585752 -3.9960659 1.8861806 6.1292615 5.6218357 -0.9535027 4.3575497 3.9183657 0.30956674 1.9239668 -5.628085 -4.121806 -3.7164207 -0.84719527 -0.0662433 -2.1845205 -2.0790014 2.745821 -1.4981811 -0.2953322 1.1114458 5.9702296 -1.7827375 1.9131091 1.829004 0.19914643 -2.5733943 -0.4649155 -0.43166703 -4.4261007 -5.9408526 8.720334 7.975959 6.8575716 1.1730216 -4.1545563 1.0990475 0.30139238 -1.2920508 -2.105351 0.75243723 -4.42581 7.6976995 -3.521699 -1.7933241 -4.638078 0.09926012 0.3228644 -0.53470194 3.0485668 1.7647192 3.0567658 -4.7938685 -0.91308826 0.23305084 -8.839906 -8.30687 -1.5620486 5.944055 1.3770658 -0.099737465 -2.9684346 2.488818 -3.1182337 -3.489856 -1.0931869 -2.4653406 -2.972492 6.6630993 -4.6393585 2.1417575 -1.7783885 1.9405215 6.505442 3.6228654 0.5566518 -5.292799 -3.6830704 7.5144672 -7.9543395 6.1429563 2.1517153 -3.7231283 3.4732342 3.8478613 1.7914374 -8.41571 1.3532887 10.072966 4.768485 -0.68375504 -3.1275725 3.584627 9.215739 -3.1061862 -2.2477696 -3.0690925 5.0236645 9.619881 -5.7143073 -2.0907328 2.0417848 -7.7526455 0.49473047 8.265303 -3.8979478 -16.654362 3.4514644 -2.4221346 0.18400586 6.8426495 0.9069248 0.12557347 -8.421181 -4.2290196 1.7093569 -2.441805 -3.389408 5.543973 -2.3965333 11.679666 6.409487 -4.0674543 -6.1329427 -2.0287657 1.3768566 7.065177 -1.7561864 0.5029143 -2.816588 3.3342648 2.050684 -3.209974 3.093126 3.5712214 -1.0218784 -8.142942 -3.5051403 1.9385835 -2.7152724 -5.5782886 2.1404889 0.626216 0.61443985 3.7486415 0.3459747 0.41698867 -0.052083567 -5.168757 -1.1515409 2.9686818 -3.7521026 -0.58519983 -0.19727027 1.2293264 -8.759509 2.3304646 5.3100533 0.15022963 -0.067892596 0.014860943 -3.1095335 6.4765167 3.112605 -0.46866953 6.631657 0.12932737 -1.8857993 1.7880769 0.6163632 0.01881788 4.0299354 0.7555908 -3.9903703 1.7160213 -8.795867 -4.893292 0.6384111 -5.735801 -3.4274457 5.571622 -3.2143385 2.106827 -4.586749 5.992237 8.302797 3.4912605 -0.49342197 -3.1617632 -0.6855299 -2.6121743 -0.61499065 0.76126206 -3.726558 -1.2444516 -5.882383 -5.6111884 -0.14639753 1.294608 -1.7421215 2.3394423 -0.10773743 -2.3646526 -0.15553248 1.3850653 6.717902 1.8669263 0.8746531 -2.571607 0.02731686 4.259904 -5.8814144 -0.00018981844 -3.398205 -1.572886 -4.8207045 -4.2010074 2.4024549 -6.9585695 1.0388446 0.30363637 1.1256219 0.055153467 4.693187 4.1528993 -2.257343 1.9660488 8.147107 7.695824 -2.5830472 4.655404 6.140603 2.1654415 -0.5996735 -10.686084 -6.25485 -5.9141603 6.9969535 6.056354 -6.357078 1.5180992 -0.55612457 7.3276253 0.79226035 -0.1646433 0.11500688 8.546075 -1.9542198 1.2471921 -7.3864512 3.6009889 -1.3637328 0.76985145 3.927978	(2S,3S)-3,5,7-trihydroxy-6,8-dimethylflavanone is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of dihydroflavonols, a trihydroxyflavanone and a secondary alpha-hydroxy ketone.
71581095	8.18484 22.334423 5.9296365 -13.391015 10.150669 -28.725996 -4.0888195 22.101759 0.18302295 15.917844 19.17234 -22.923973 0.13232516 3.4451606 3.1857607 -12.097943 4.9191074 5.9686165 -40.980206 12.466377 -24.586987 -21.79445 -18.354084 -31.1634 -17.473919 16.729456 4.763201 25.79572 -13.3639145 -18.635004 0.940095 -5.4526277 3.6547472 21.15102 24.394835 13.992928 -2.63116 35.353256 -2.3183384 12.028267 -15.408768 -9.607758 -5.342536 -9.440281 -29.81107 -0.7325733 3.6184294 3.586388 -3.0048757 17.059439 27.142519 3.83673 17.900122 17.338135 23.18965 -13.60997 4.3036327 -2.8515604 -6.186159 -15.613425 1.7259871 -23.961763 11.807184 29.621553 2.36197 -0.775075 3.4552236 0.8622763 8.768065 1.9828447 0.1981672 4.5605507 -24.721924 16.749262 -2.4018564 2.9269972 -18.334854 14.941335 6.613037 7.514436 -15.992836 -12.227615 -0.29861528 16.634659 4.729642 -2.862941 15.698324 9.742062 28.414038 -16.959698 -1.3283862 6.862861 14.328523 2.8464148 -4.974676 -2.7528899 16.116234 -3.8424442 11.966601 12.492597 16.100407 14.482203 -17.166136 -2.4092464 -11.53291 3.7564542 3.9661193 1.6723279 12.19504 32.17585 -22.095806 3.9993782 -20.670643 -3.8537235 15.267206 -4.1148443 -3.4025004 6.2065625 19.048977 24.306896 29.774542 3.4311154 -33.690514 -1.8509926 14.826314 -36.948044 35.28501 25.513746 -1.7401633 26.831667 25.743677 -8.051374 -21.55167 24.149893 33.873802 -2.5900106 13.743419 4.0055146 41.189667 15.001501 -9.26293 -3.4638174 4.826355 22.061115 38.797447 -38.830536 -13.365525 37.94885 -32.19856 5.910204 20.546356 0.31668907 -29.286503 7.028144 -15.062532 10.957347 26.503601 31.774712 39.81131 -12.337805 -24.538973 3.4222593 -28.82005 -17.932247 16.987621 -9.061821 35.60894 22.701294 -20.221737 6.152942 11.078134 20.78364 11.022857 -5.5017657 -1.2270174 -7.0655456 39.345036 14.3832245 -17.090601 -18.954784 3.642314 -1.3286295 -12.030458 -0.51357985 23.956543 7.559275 -4.8637133 -3.8661335 8.502089 8.948605 18.4243 25.047707 -0.305058 -5.485901 -6.634834 9.210562 3.1110153 5.1728706 3.743968 -0.58400124 -17.483635 -12.031055 16.251518 19.211664 4.706831 -7.226498 3.4549744 -2.7692006 11.088603 13.57915 -0.60244155 3.1818173 7.373199 -7.7393646 1.9278431 10.643078 -15.132861 5.9436765 22.135645 -5.7853007 -7.622066 -0.940863 -14.325503 13.348817 -36.744846 -6.892249 -11.4107485 2.1808188 -6.52444 6.9452796 -0.78862536 14.245584 -14.600699 -10.219823 -0.92770404 2.801186 30.27153 -2.8490229 -8.401838 -2.710453 4.983355 -4.0606165 1.8425303 -7.4861627 15.138964 1.7145767 5.0457177 -12.228862 -8.410494 7.061696 20.951557 6.380104 3.0462751 2.8750658 -1.6831417 4.92455 10.763183 -29.124163 -13.551526 -8.585802 -2.1167712 -16.747555 -4.626392 -7.599485 12.683806 -4.566441 8.940058 -6.1777253 16.854424 -10.273801 -7.1488786 1.358818 15.057585 1.1941848 21.029362 18.20286 -9.562482 -18.564854 7.824369 -3.194539 -4.7307196 -7.9121385 -11.104755 -3.3800497 20.844112 -5.298676 2.706253 -6.771169 16.071447 0.59408665 23.582174 -1.7163743 20.214575 -4.8205943 6.7756033 -25.347357 6.1628146 7.1658163 11.929594 13.920469	3-oxo-octacosanoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-octacosanoic acid (3-oxomontanoic acid). It is a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a 3-oxo-octacosanoyl-CoA(4-).
25010741	0.012897156 1.986575 0.8950228 -4.243313 2.2565994 -4.9693894 -0.6715847 2.5362878 -3.790908 2.4409287 3.0758188 -6.1870646 0.7917538 -0.65620553 0.32686442 -1.7523849 -0.65410936 0.16021475 -5.9018536 2.0997658 -5.008341 -3.4741614 -2.0486088 -8.704668 -1.9670682 5.5551443 1.5842872 5.4422665 -3.5879495 -4.75998 -0.8129208 -2.4628868 0.07491595 5.7422204 4.2234874 3.8527951 -4.628579 7.3279266 0.13889338 6.3976026 -1.4781888 -4.1941175 -0.23440334 1.4636275 -6.338859 -0.35885006 -0.09290174 1.6128637 -1.0341911 4.683705 4.0323405 1.3781867 2.5113769 3.8903751 4.717104 -3.0580192 1.9211383 1.4473559 0.1694445 -1.9096296 -1.762007 -6.3069077 2.8159726 7.602278 -0.2753335 0.9455556 -0.019258916 1.024046 -0.7695696 -0.75998193 0.64677536 0.659239 -3.853029 2.568775 -1.9685844 -0.49884406 -2.440183 0.56679624 -0.0714125 0.995732 -5.6712837 -0.87896734 -1.0878326 5.278555 1.9825462 -2.4947581 -0.4144178 2.2619314 5.024914 -1.149107 0.2692232 3.3979797 2.1639037 1.8442144 0.15894714 -0.93261063 -0.36687243 -1.3304528 0.9439838 3.9852798 2.0389655 3.7591789 -2.1907165 -0.5631621 -3.119181 1.1210862 -0.6421099 2.0705314 1.0325072 6.1520576 -3.8321497 0.89005303 -4.729006 -0.29479223 -0.7388366 -2.9505975 0.2878094 3.106139 3.85839 5.8969407 4.44826 3.2165341 -3.6034908 -1.1436733 2.4068122 -6.430062 6.3385615 5.9235215 -1.52457 2.2927365 6.4844756 -1.7934091 -3.0787451 4.457804 2.912884 -1.4409794 0.2433026 0.46032 8.832761 -0.10750179 -3.1305552 -0.08338667 1.538059 4.9380374 7.861329 -7.3110447 -2.7717435 5.769458 -4.9721184 1.0537565 1.0712061 -0.2948462 -3.52711 2.3907359 -2.3714917 0.5616157 3.1063323 4.842539 7.510532 -1.2993823 -7.2702537 1.5497134 -3.1678746 -4.789928 3.425942 -1.1167859 5.0572405 6.1415224 -3.2047813 2.5673027 0.10686448 4.2376666 -0.24921119 1.0719725 -0.5468883 -1.7524396 9.562678 4.9784446 -8.265578 -8.835591 3.1350243 -1.2397718 -3.0291045 1.5214205 5.0520296 3.4097505 -2.7451994 -1.2976606 3.6805437 5.3882904 4.362967 6.267985 -0.5492248 -2.5402408 -1.8407816 1.5761883 -0.12000884 2.672403 3.7253132 -1.0656389 -4.3319626 -1.8602302 1.9322857 3.1732776 -1.0428804 -4.220927 1.8726393 0.83626866 2.1570725 0.9030593 -2.211084 0.49001285 2.2107887 -3.2961433 2.5805237 1.0009297 -6.0464916 -0.24807152 4.450563 -1.9955267 -1.8361987 3.4098008 -3.3424208 2.8334064 -10.631958 1.0016252 -2.2765007 1.0069892 -3.772877 4.641054 0.20508726 2.025789 -5.2171736 -2.3731022 0.5415769 0.86013544 4.9405966 0.27639297 -1.4030147 1.1042191 0.8231624 -0.42146456 2.1080894 -1.7157307 1.6254982 -0.2724226 2.547789 -3.1082144 -3.3715112 3.3313968 4.3139663 0.51975965 -0.82173604 2.6154366 -0.90929335 -1.3398709 5.148407 -5.689889 -2.436523 -1.2339921 1.662114 -3.8603635 -2.4108083 -3.143401 2.2666867 0.70741534 4.022866 -1.6270705 6.4054856 -1.8136392 -2.3647287 -1.9051256 3.047133 4.1551723 3.2623935 2.9244974 -1.5040469 -2.1427984 1.9948261 -3.8719792 -3.7383664 -1.6598847 -1.5278955 0.4553278 5.6498423 1.8007852 1.1372736 0.43618947 3.6538854 2.2048082 7.514859 0.4912479 3.2338552 -1.4079025 0.30453217 -4.321389 1.9191126 -0.013150275 4.43372 1.5693344	N-hydroxyhexahomomethionine is an N-hydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position. It derives from a hexahomomethionine. It is a conjugate acid of a N-hydroxyhexahomomethioninate.
13711	1.226143 5.707863 -1.3313183 -0.2504841 1.2217885 -8.767724 -4.168449 3.1471746 3.3572164 3.9992547 3.0411112 -5.7484965 -2.773503 7.0574193 0.6334032 -0.7527946 2.8580523 -0.59518737 -11.555441 4.632294 -2.6873207 -4.333458 -5.302847 -2.182801 -3.3611085 0.35171938 -1.4520512 4.598837 -0.28284612 -4.577448 0.6123234 0.15592057 1.4886487 3.7204778 6.3000917 0.3297579 -0.195378 2.4664698 0.31359953 -3.0044038 -3.0582669 2.7807193 1.2494266 0.29074514 -3.7798417 -0.56507075 1.5955961 1.646278 0.0426851 4.555517 3.9595995 -1.7904121 2.8713372 1.5662451 2.369462 -0.7771079 -2.0795722 -1.310875 -2.755812 -2.0197864 1.8848634 -1.8512092 1.5770262 2.9089234 -3.0785468 -1.6319796 0.57741934 2.947204 0.13348672 -1.1629117 0.7789184 1.9447513 -4.6370745 1.6499448 -0.8814956 -1.0035083 -5.271537 5.9873867 2.0944996 2.009636 -1.9566717 -4.9299564 0.8358755 2.356741 -0.5495999 -0.94130623 4.743236 1.6339835 4.6851964 -4.1750226 -0.5685611 -2.6790159 0.74933606 0.6049174 -1.9963859 -0.1913372 1.9404588 -0.31390548 -1.4583979 -1.6175277 0.052046426 -0.5485725 -6.2467623 -0.8390921 4.7790456 0.7980522 1.538388 -0.69983536 0.056114364 4.8924313 -3.9866023 -1.2948093 -0.27707872 -2.108485 8.206475 -3.3507564 0.047374234 0.8791116 5.3647485 3.7842538 4.807055 -1.5642847 -7.954388 -1.3680606 4.907644 -5.405652 8.0604 4.41918 -2.4116588 5.286477 1.5482318 2.1321301 -7.0265493 5.7501664 9.937488 1.2326475 3.342411 0.57202125 4.988539 6.3533354 -0.16442114 -0.86439 2.0717597 2.8206418 9.783635 -1.2566307 -3.8512907 8.637963 -6.317352 1.6454178 6.3213162 -0.120068654 -8.199555 -0.5600327 -1.6232607 2.8457627 7.8337827 4.964196 5.8315125 -4.546498 -4.5182314 -2.7883422 -7.8082385 -2.5754755 0.5390525 -3.8109915 13.117914 3.7091937 -3.511736 -1.4197317 2.2009816 -0.6343411 5.508993 -2.491765 1.1356938 -1.1042025 5.593125 2.1169493 1.2459263 2.983299 -1.337435 0.06254174 -2.4509497 -1.3815589 3.7651644 -1.8504323 -0.124141686 -3.014001 1.3199942 -2.1734526 6.591096 -0.28485224 0.17268759 0.15053177 -2.5522738 4.561081 -0.05950208 -1.6319015 -0.44980532 0.411208 0.9433869 -3.4166324 2.3071682 4.2211723 3.440622 1.0488893 0.84725964 -4.187112 3.2514641 2.570318 1.7604285 2.6306193 -1.1535828 3.452732 -0.4847388 4.6680284 1.1989039 2.4402082 -0.507261 -3.8789883 -0.3416971 -8.907677 -2.3901265 1.7274617 -4.652606 -3.8768516 -3.0656245 -2.4394798 1.7234706 -2.4820457 2.0364547 2.9335227 1.2815604 2.0273428 -2.7106047 0.6947984 4.89396 0.38320047 -1.528506 -3.2221248 0.74966836 -4.5023947 -3.6110418 0.46846968 1.4060522 -0.50753796 1.7790772 -2.0706196 -1.1880265 -0.5862359 4.1361384 3.6221576 0.6339738 0.9631761 1.7478187 4.7181244 0.377675 -7.023828 -3.2612214 -1.3431983 -2.5045033 -1.3935156 -2.153438 2.4848452 -0.62110054 -2.8191807 1.328692 1.1381179 1.4530942 1.4243591 0.4869526 2.2534094 1.9083991 -0.21045016 8.360183 3.2898366 3.4069035 -3.4143193 -0.19912763 1.3845392 1.0332878 -4.1765623 -0.15522882 0.86032736 2.7298915 -5.370941 -1.7401199 -3.2289062 2.8745046 -0.033183187 0.084901586 -2.7765987 8.994253 -2.0593605 0.66732407 -6.268293 -0.20555976 -0.053682014 0.3554994 2.2511444	2'-deoxycytidine is a pyrimidine 2'-deoxyribonucleoside having cytosine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a cytosine.
52940265	6.379442 9.807916 4.500022 -11.138285 -2.285786 -11.945314 -7.201144 5.560918 -12.066409 8.751101 15.401421 -9.753709 5.799504 -1.0104489 -0.19538018 -9.320766 1.9487548 4.5976634 -15.10509 5.218389 -8.921724 -8.13786 -5.6300926 -14.373229 -5.956743 8.223796 9.088426 12.60401 -6.5607452 -11.661626 -3.1277218 -9.133328 -3.8035173 9.684402 14.308307 9.3839245 -0.37410498 10.312457 1.2131752 11.143634 -1.5571289 -10.807005 0.28773415 0.87149906 -11.612861 5.9440875 0.14848973 1.4605979 -5.8941727 3.8636796 13.122982 6.1563587 7.0681233 8.939967 3.584092 -5.135232 3.002745 -0.0706176 0.2403101 -5.4459143 0.45398912 -9.746014 1.3314121 11.677713 0.39548558 2.8703513 4.4564314 -1.1170728 4.608944 -8.175862 7.4572463 2.591458 -8.886493 -0.11670798 -6.4084544 2.6765153 -7.4406285 4.638244 1.5643501 6.5131373 -7.9084873 -2.977579 0.30160403 12.135789 3.7736368 -4.0106044 -2.4203384 3.6146896 8.731788 -2.7779021 1.9842494 5.014571 5.6564174 0.9006075 -3.8022177 2.417785 -0.64879 -0.58882874 -2.1950183 3.5498285 6.9062443 2.8907363 -7.213036 -4.523773 -7.3670955 3.6142678 -3.044571 1.3500177 2.9704602 8.441128 -6.912605 -2.8431597 -13.753153 -4.040738 0.4633854 -0.48120373 -5.5976048 6.9456186 7.6129346 11.4410715 15.481208 -1.5119295 0.047780126 0.32404774 7.1224985 -18.476664 12.821099 14.5819025 -3.564465 7.4653454 13.353549 -4.720615 -6.8309574 5.2241154 9.205682 -6.387154 1.5119689 -1.0063132 18.581102 2.6854613 -2.4439263 -0.7267712 6.3140574 10.431313 13.2721405 -17.787489 -3.0190897 10.985026 -7.499054 -0.93820786 -1.0825561 -0.33358184 -11.86989 2.8449345 1.0020318 -2.0841277 2.655323 10.43772 14.477759 -2.7285702 -15.252891 8.440324 -1.216355 -9.177005 9.549262 -5.556494 7.344895 10.963262 -6.359274 7.191646 -3.0384579 11.151779 -0.41389537 2.1802504 -1.76371 1.3797426 17.422117 6.5601373 -8.002538 -12.523336 7.360502 1.983327 -8.859191 1.6513871 7.7716327 3.8273945 -7.539159 -0.7891622 5.1839876 9.664794 7.5233645 16.22741 0.3741545 -5.6220775 -1.3989694 6.6786423 7.141066 4.7550683 7.407664 0.17005618 -2.845161 1.2043468 2.91134 2.9150274 1.5276605 -5.6472254 3.2187448 -3.4513407 6.630442 -0.29079247 -1.8194507 2.7646348 6.5779963 -7.0633917 6.079267 -2.530572 -4.9028068 -7.0412016 7.39393 -2.057555 -1.5089854 11.536174 -6.182107 5.1096606 -18.81111 4.0315127 -6.812348 -0.3618983 -8.466351 8.216995 2.0914483 4.6771593 -4.384545 -6.308774 6.8859444 -2.356935 9.015194 -5.242345 -5.742971 -6.145062 0.7089379 -1.340347 0.45627654 -6.574225 2.9156651 3.179688 -3.239992 0.5804144 -8.401269 10.669742 12.410602 4.054367 0.28551704 4.667302 0.9344173 -5.2346635 12.9615 -4.8591104 -6.5274477 -6.3952894 7.4332213 -9.291883 -2.7615936 -4.7775173 3.2461429 5.4903617 11.005317 -0.8425214 14.165303 -3.8722723 -5.5687966 -1.5184287 4.552861 6.138546 4.826277 9.385959 0.8801303 2.7486844 2.9678383 -5.6331344 -9.395864 6.151607 -6.1466 1.5948277 12.119934 7.1587086 0.47709912 -0.89812505 9.809061 5.4320664 14.834441 4.463943 6.265951 -3.8319151 1.2125462 -6.1098866 0.5237865 3.669498 7.8357067 3.8993323	Leukotriene D4(1-) is the leukotriene anion that is the monoanion of leukotriene D4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. It is a leukotriene anion and a peptide anion. It is a conjugate base of a leukotriene D4.
186004	1.0547868 7.9577193 0.020353645 -0.703979 0.26065037 -7.986998 2.7356114 4.485629 1.960861 2.0382347 4.3210726 -3.6842406 -0.77815557 2.7535071 -0.3041182 -0.7723087 1.0359579 0.11753793 -9.242753 6.249827 -5.214881 -5.6464257 -5.7996073 -2.530088 -5.5242815 1.0396413 -0.14109877 3.4301217 -1.8524606 -2.3213563 -1.194494 0.5191522 1.5419651 3.4216661 5.0593657 3.4256644 0.84558815 4.601684 -0.60232985 -0.07485852 -3.8681943 2.4789662 -3.085898 -3.5238245 -6.207655 1.1835108 2.6401465 -0.2521115 -1.6326715 1.0993261 5.7537155 0.051419914 1.7521988 2.8566103 5.9151115 -1.2801452 -0.45614576 0.52009404 -3.5268247 -4.1272583 0.9758179 -4.031114 4.883486 7.2848425 -2.187757 2.3970249 1.2930201 -0.22691615 3.736209 1.2442542 0.6527343 4.0928183 -6.4975224 2.5413804 0.029374652 0.42964447 -5.3724403 3.1189764 -0.14313105 2.6542032 -1.4223131 -3.1736078 -1.3868052 0.21766886 -1.1158463 -2.0219672 4.014793 3.0800238 5.1079607 -0.9779694 -1.9267062 -1.3557115 1.9845296 0.22621661 -2.2547913 1.5656638 5.97372 -2.4030778 2.1731188 0.08432675 5.3289742 3.1486566 -5.1377306 -2.886303 -2.418019 -2.6602936 -0.20862071 0.12709898 2.205262 4.3046336 -3.6614044 -3.2133834 -1.9190291 0.6326077 3.2995214 -0.5197174 -1.0187898 -0.56997263 2.2074945 1.9433248 3.9617548 1.3261402 -10.015665 0.06026195 1.3046595 -3.9400856 6.801586 6.122347 -2.020138 3.6516075 3.0204382 2.357323 -5.39673 4.8555183 8.402159 -0.21254888 4.689129 0.113111146 8.954722 2.5654898 -0.28714746 0.36545464 -0.8233018 3.410565 8.475111 -7.3005877 -1.8852091 7.6596227 -4.4946146 2.7215126 5.131375 0.7963722 -7.535289 -0.20437224 -0.37693456 4.500294 7.639912 6.2412043 6.701006 -2.4874034 -4.4285436 0.78753334 -6.158331 -1.6182399 1.1668646 -4.225549 9.865603 1.2708998 -4.7017283 -0.43586272 3.413927 4.89968 4.4230747 -1.8444213 -1.6501408 -1.684772 9.592795 3.175234 0.98877597 -1.5655143 -0.86174595 -1.4613247 -3.9980872 0.14218625 4.461072 1.8229475 2.0782468 -1.605294 1.684657 -0.7194303 3.7374263 5.529422 3.7730856 -2.811288 -1.2991761 2.9797392 3.7860482 0.037350357 -3.546254 -1.8035636 -6.104933 -1.3095196 5.436217 4.2351522 2.5995815 1.5632697 0.29909003 1.0948956 3.4389336 5.480155 1.4570392 -0.26548168 -1.807967 -0.68325955 0.539079 0.9157121 -2.8283937 3.1149652 7.9420323 -0.0424088 -3.9647512 -0.84101665 -1.7709769 4.5861588 -3.7494378 -3.6191726 -3.199693 2.6458836 -2.057252 0.20073378 0.73661184 3.9589343 -3.0266645 0.8769346 -1.6032457 -1.9007784 4.216166 -2.1172915 -3.2197497 -1.8873484 0.5963479 1.073436 -0.27959555 -1.4853163 4.9864035 -1.8435559 -3.209003 -2.0192852 0.9696246 -0.7035139 2.7086177 0.9912566 -0.40541655 1.1588433 -0.21401533 1.4155461 0.095266074 -5.8818502 -0.473575 2.0794148 -0.9782333 -2.5509794 0.63820726 -0.523743 3.1060932 -1.8164035 3.6301308 -1.97134 0.74403983 -4.315443 -0.08374257 2.7789094 3.1210897 -4.1531606 6.349254 5.6852098 -1.9449105 -7.0627823 -0.3778771 0.72371775 2.4283147 -3.3199105 -3.282826 -0.22387177 3.1485062 -4.476562 1.8569862 -1.1471591 1.8399823 -1.3329134 3.4976165 -5.017602 3.2014093 -3.6939843 -0.07523508 -2.8713014 -3.7446141 1.7852098 4.8473735 3.7422009	2,3-bisphospho-D-glyceric acid is the D-enantiomer of 2,3-bisphosphoglyceric acid. It has a role as a mouse metabolite and a human blood serum metabolite. It derives from a D-glyceric acid. It is a conjugate acid of a 2,3-bisphosphonato-D-glycerate(5-).
135926603	-2.0879097 7.5636735 -4.1278043 -0.5556917 0.47351292 -5.9188466 -4.8429284 4.66699 -1.4130404 1.9849524 3.6346588 -5.9362755 0.38533974 5.696678 0.20006458 -1.508799 1.5314959 2.066508 -9.340093 3.8470244 -7.0282645 -3.9902565 -3.857233 -6.786479 -2.1337373 1.0590216 0.17693841 3.8526611 -1.1334757 -4.865108 -0.47920287 -3.0001047 4.6749854 7.1850047 3.8234081 5.928114 0.35444918 1.9592439 0.20016512 -0.805646 0.36965534 1.701615 -2.1890442 -3.4724793 -2.8292809 -1.2167798 4.8282037 0.75831306 -1.0139686 3.3166018 6.2031817 -1.248437 2.9849474 5.292389 -0.069257125 -3.9233108 0.716547 -4.8863153 -5.657896 -0.016588867 0.13858685 2.2538412 0.84100163 0.9037122 -3.3320358 1.1639965 1.3933345 5.614313 -1.7551941 0.08653247 1.5608385 2.7736652 -6.1883965 -3.6412747 -2.4092076 -1.2228204 -5.12228 4.9865303 7.399288 6.3530383 -0.25156802 -7.457409 1.4555221 4.4574666 -1.1066414 -1.3784512 2.3409195 1.5039445 5.030092 -3.3178492 -2.409911 -2.9140098 -0.28752828 2.6241896 -2.761489 4.1241283 0.7575517 -3.425225 -4.9867907 0.4443201 -1.485142 -3.8112926 -7.935296 -2.0479877 6.926236 -1.7245418 2.6255403 -2.4078486 -0.81970084 5.131547 -4.0804753 -4.7111683 -4.9126825 -2.519097 10.07688 -4.3179154 5.1444106 0.59977627 3.3496368 7.2167954 3.737078 -3.0493088 -10.101628 -4.100691 9.120563 -4.3704805 10.723797 3.7106233 0.33928555 6.303579 7.0181913 -0.17822483 -10.008113 4.665183 10.594099 1.794423 0.8596519 -3.3771236 6.55172 8.4088125 0.4665712 -5.8467984 1.4980521 8.0239525 7.7197895 -1.194893 -2.4882443 6.72621 -6.5917883 0.7050806 5.8613157 -0.047215916 -14.758082 -0.62984455 -1.1497767 -3.6392963 10.27665 -0.22956172 1.4406066 -8.402043 -2.3141003 -1.127637 -9.301434 -2.8330991 5.533581 -7.6346917 9.316879 5.560892 -3.990685 -3.3891897 -3.1088684 -4.2405133 7.088728 -4.356521 4.152034 -2.8970296 3.5324054 3.2163386 -0.06760749 2.7639756 4.487319 -2.112557 -2.0335763 -1.5150205 6.460734 -4.501952 -3.5105727 3.1878068 2.8714583 -1.3285567 10.503387 1.3278892 -1.6113527 -2.286066 -8.005871 1.0709913 2.760545 -0.5838532 -0.9227584 -2.610847 0.3015964 -9.773887 3.8352864 6.107786 1.4569899 3.553247 2.9813702 -3.7660272 5.4976077 2.6941545 0.20595352 8.635221 4.404735 3.499333 8.8818655 2.7996702 0.11925402 2.053425 -3.4646623 -2.0156431 3.758258 -12.60127 -7.622865 -2.5006251 -9.55743 -2.5947056 4.804039 -6.303827 0.16779712 -3.8667324 -3.619349 6.1737223 -0.9176654 -1.8059245 -0.82324386 0.7411225 2.3582532 0.14756483 5.351747 -0.065874204 4.3662896 -7.9894404 -4.598042 -0.88022906 -0.92645204 -4.2350545 5.5274696 1.239557 -0.91409916 3.6387053 8.013372 4.007492 3.3927438 3.8750753 -5.0139456 2.4528854 4.918953 -8.112402 0.8564627 -5.3635545 -2.104153 -3.9250152 -7.2201037 3.7156801 -8.148974 0.30820602 -0.47830862 2.1899533 4.3399086 3.136452 1.5120081 2.072611 1.5644923 5.4760895 8.11535 -4.6775856 5.675744 1.9206749 0.1712742 -1.6136589 -6.3634076 -6.6096992 -2.405517 4.628353 5.330654 -5.0292 -0.23360969 0.038443908 4.643802 -3.6178102 2.2806392 -2.0239944 8.225234 -3.3098075 0.35419762 -5.0704722 1.7941915 -1.0612377 0.0016744435 3.480402	(6S)-5,6,7,8-tetrahydropteroate is a pteroate that is the conjugate base of (6S)-5,6,7,8-tetrahydropteroic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6S)-5,6,7,8-tetrahydropteroic acid.
12401	2.876355 2.1762195 1.4955626 -5.5067043 2.920109 -2.113355 -2.4975462 4.7854943 -5.896865 2.8264108 5.0740294 -7.8222475 1.39729 -3.0077124 -1.9526762 -3.5071373 -2.1937351 4.723969 -6.803916 -1.9026264 -4.5373874 -2.482961 1.5188723 -11.310557 -1.1983225 6.682156 -0.37241712 6.296897 -5.0716667 -4.1662717 1.4457504 -4.082217 -0.98893964 4.648275 5.0025563 4.7577667 -5.0893083 12.20276 -1.9868892 6.291585 -1.9988823 -8.746545 -0.23970565 -1.771606 -7.901016 -0.46947944 -2.4629524 2.4338336 0.61735255 5.3505535 5.426405 3.3509996 4.6282196 4.9587426 3.0829077 -6.8097043 2.0008805 -2.1456945 0.83644897 -2.4756997 -2.14484 -9.744816 0.8152666 11.439013 7.0886974 0.38069084 -1.9467232 -1.8559027 2.2051258 -1.7606311 -1.132485 -3.7322896 -3.4958823 5.282208 -1.1185702 0.6570566 0.7730416 5.0445037 0.69221735 0.002559185 -5.450153 -0.82986677 0.79144216 6.631325 1.5206897 -0.0065438934 3.2625136 1.6440947 10.299525 -5.3149343 2.978591 6.7245836 4.7788644 -1.8849235 1.255343 -0.8631047 1.0924002 0.09404077 5.9740586 7.3340235 4.390491 4.498252 -3.687253 0.67860484 -7.936225 5.836131 2.6277685 1.9514827 2.8184354 8.073864 -3.8313003 6.005579 -6.462927 -1.9422597 0.9161056 -0.7782359 -0.7768914 3.5291576 5.6932783 7.8339324 10.098207 3.7720902 -6.0076227 -0.6463699 2.9131513 -11.967137 5.0002165 8.063507 2.3241382 5.081875 10.107281 -6.7628713 -3.305851 3.710022 5.0574937 -2.0049937 4.9524517 3.1182537 10.401894 -0.83186424 -6.368633 1.5295383 -0.22240269 3.3953395 8.780114 -12.0341 -4.8484592 9.094356 -6.3969717 1.6918601 2.32522 -0.049354523 -5.110326 2.8962836 -5.394211 2.928821 4.387914 8.69465 11.968361 -0.0678792 -7.4435363 1.7020617 -5.4487743 -6.344932 7.0374446 1.9185089 4.04378 8.403773 -3.6251812 6.4552975 3.9719756 8.223207 -1.9874883 1.2758687 -2.4488804 -0.26689005 11.058302 3.9535708 -11.066654 -11.657096 0.68811643 1.8976561 -3.2980185 1.0986245 6.585196 3.885922 -1.6660016 0.3733338 4.634541 7.9501266 0.8488115 10.680392 -3.4341428 0.038024202 -0.26554403 0.99346244 -0.039816827 6.0688663 4.9547324 1.8520719 -5.407489 -1.1057904 2.4704227 2.72091 1.017893 -6.9725227 0.5673265 0.09572217 -0.69684327 0.4733945 -4.6976466 -1.1595846 5.5358768 -8.28124 0.24295807 -1.0157547 -6.2555385 -1.7083514 6.586145 -3.6177692 -3.5311174 4.7774377 -4.3577404 3.7950144 -15.657745 2.1737714 -4.395626 -0.94867796 -5.826104 6.2570066 -0.44674444 1.2936116 -4.5962305 -3.8708386 0.3565952 0.8076318 9.450558 0.6209542 -3.1967454 1.7782271 -1.2907877 -3.1227674 3.915414 -1.5011168 2.463749 3.6286616 3.4809182 -2.401353 -3.6677203 6.338603 4.3779426 -1.5378966 -1.3190868 1.7095625 1.5166069 -2.7513447 4.4532485 -5.9947596 -6.6091886 -4.284084 1.3507497 -4.0574923 -1.369333 -4.3540907 5.287531 -0.056000322 0.16430402 -7.10995 6.8644814 -1.6010926 -4.361933 -4.815345 0.95998347 1.909122 -0.88193893 8.584972 -3.7726617 -3.2180529 7.3989553 -4.041694 -4.596049 -1.7118975 -2.9627135 -2.059334 7.300906 4.1262255 2.0459416 -0.7747135 4.959838 5.3066187 7.020678 2.8381648 4.9019647 0.16029343 3.2726572 -6.6708374 5.161857 -0.47025597 2.9172854 4.698445	Nonadecane is a straight-chain alkane with 19 carbon atoms. It has been found as a component of essential oils isolated from Artemisia armeniaca. It has a role as a plant metabolite and a volatile oil component.
9903963	-1.0815591 6.017816 -7.2340293 0.22074917 -0.1795825 -3.841783 -6.0787635 1.2075315 -6.361992 7.7142158 4.8315043 -5.85235 2.4981618 8.718287 8.376602 -2.31476 1.6840618 -0.6951996 -9.987827 4.9486284 -3.5009446 -4.0634694 -1.5244875 -2.7643836 -0.48785457 2.1268106 -2.9093766 3.9965131 2.9770665 -10.974639 1.4982083 1.2064649 -1.5730963 7.105837 4.998664 2.205907 -1.7904658 5.7325206 0.52785915 -3.2964184 -2.3587024 1.655858 5.209709 -5.596784 0.45370576 -0.38175875 5.0454917 -6.167052 -0.4191863 1.5909376 6.1672435 -5.751703 6.9151545 1.0860499 0.41392636 1.2450696 -0.5963708 -4.568725 -4.0548854 -1.036892 -0.7056886 0.41108096 -1.4357631 5.67927 -4.3834605 1.6168149 0.02058661 -0.53234994 -3.3852808 -1.5610222 -1.2010183 1.3685058 -4.525877 -0.10026732 -1.0135065 -2.2619202 -1.8300953 4.2080226 7.711236 5.6873803 3.0204513 -1.8380125 0.99779016 2.8773057 2.6079578 0.27992994 4.3002024 -0.9615055 4.3151455 -2.6541722 -1.0912724 -2.4514246 -1.1588075 -2.1839314 0.80890566 3.077894 -1.2445818 -0.9349268 -1.1311702 -2.7019491 -2.6477628 -8.635792 -2.310153 -0.19345307 3.576618 1.8529813 0.98822224 -5.0313644 -2.0862677 1.973735 -6.2545705 -1.3840234 -6.9521995 -5.4617314 4.68963 0.10229753 2.9074993 3.3947446 -2.1683877 4.75747 4.596981 -2.8051717 -2.8958526 1.0969989 6.6380925 -9.468723 6.684125 5.2918177 0.5219096 3.4262283 7.4602695 -1.3815681 -9.936584 1.8388329 5.6060615 3.6053755 1.3298397 -3.929571 1.306814 1.9162714 -4.327893 1.3418565 0.02419471 0.04910416 5.830701 -2.236808 -0.112377524 0.6409578 -4.730358 1.9069926 6.3248525 -7.0384884 -10.547103 3.0386968 -3.0781605 -5.4564176 2.4943674 -0.9569452 1.4724416 -6.6398664 1.2374456 0.027943727 -7.634044 1.4599516 3.6529665 -3.0715194 8.376486 6.7627954 -1.7872596 1.2541481 1.0616941 0.059882883 5.739211 3.2432315 5.6489315 -4.3496137 3.4646363 1.4328556 -5.5635076 3.8589282 4.3795223 0.8944515 -4.888673 -4.186814 3.1844223 -3.6742244 -8.765648 7.295972 -3.1453435 -0.76855046 8.011941 -0.22763057 0.45200843 0.7545145 0.041854963 -2.7638338 4.139052 -0.68064046 0.24066484 2.8215704 5.748256 -7.815464 0.7772352 -1.458207 1.9462306 1.7116898 1.2272241 -3.226174 1.607713 2.2054138 -1.2034583 9.916024 6.617425 1.3387799 7.3436413 2.5203958 -0.75610924 6.3850107 -1.3873007 -2.184223 2.6358528 -10.993194 -3.6156294 -1.6468103 -4.8928804 -2.2201176 5.0400968 -3.6431847 1.9919351 -3.4712114 4.709229 8.620098 2.909262 -3.4399643 0.56247455 3.2650619 -4.2673435 -1.0482917 0.9959236 -3.313644 -0.25967503 -3.5415602 -2.8438692 1.7152569 -7.010051 -1.7022882 2.941123 1.4979414 -4.5002437 0.28584582 3.5133965 3.4419293 3.692305 3.9569948 0.34685904 1.0430229 3.8492339 -2.304882 0.33848247 -6.291658 0.20530638 0.094635844 -5.858454 2.815044 -6.242758 0.7285479 0.7455085 -1.0395942 1.5796078 7.7416325 -2.0311337 -0.43861535 -0.058718964 5.9998593 7.6997757 -7.6584015 2.1897006 6.9031277 2.0457659 -5.534708 -6.6146603 -5.0376654 -1.1809127 7.739459 2.2662272 -2.5127792 3.6535983 -0.023692105 2.548868 1.260864 -0.8312741 -0.022097155 5.882366 -1.783285 1.4799045 -5.944702 4.9660206 3.871344 2.1493626 1.5910547	3,7-bis(dimethylamino)phenothiazine is a member of the class of phenothiazines that is 4aH-phenothiazine substituted by dimethylamino groups at positions 3 and 7. It is a member of phenothiazines and a tertiary amino compound. It is a conjugate base of a 3,7-bis(dimethylamino)phenothiazin-5-ium. It derives from a hydride of a 4aH-phenothiazine.
91861686	-6.401136 17.029562 8.788146 -0.99760807 1.3576472 -46.601185 5.485666 -2.295396 28.824745 9.57127 -2.2984173 -11.443147 -24.613459 19.26497 13.129146 -5.556329 13.661729 -20.231565 -57.859505 26.619438 -14.121246 -35.38098 -25.367254 -10.3216505 -22.123774 6.045799 4.086856 14.3786745 4.62522 -13.422526 5.8840947 -3.6578696 6.4150214 20.42695 41.79622 -1.5228534 -12.204139 23.730736 4.010759 -0.4768542 -26.792608 8.684394 -5.543719 1.9201512 -6.2231092 -0.6542982 -2.8485124 15.88607 -1.3014919 49.805294 16.083553 -7.5957394 23.78452 1.2154024 36.43068 1.7545025 -10.367488 23.073908 -9.40996 -3.7213852 9.431867 -17.12777 1.231681 13.451801 -13.852688 -1.0537118 9.57085 11.040289 -2.1275976 -19.095428 0.8439034 10.372356 -23.866257 11.320023 0.9780462 -16.208326 -40.121624 27.187021 -1.9771988 6.417018 -22.272226 -15.884121 -11.868581 6.9467173 12.624665 -4.909859 21.055355 4.8829255 17.532894 -8.649358 -3.3603024 -1.2292573 -1.7265224 6.2943196 -4.197334 -11.942681 18.950708 7.8260384 2.181298 -9.350553 22.821152 -3.3805473 -31.454823 -0.44618422 23.529764 11.175545 -2.1725006 3.0902135 3.1157765 10.409733 -17.476645 15.64314 10.647684 -5.0680375 34.398964 -22.862448 -9.65462 11.874931 24.534603 18.011408 22.188318 8.404758 -26.47459 -8.725574 14.486613 -46.89284 38.095215 17.624279 -30.74106 18.123335 -1.0544888 8.343103 -28.513664 38.4798 50.244633 11.454799 12.545415 -8.595713 33.906033 32.663525 -20.26151 -0.3447077 8.614963 8.695203 50.296112 -14.947621 -18.733545 37.11886 -30.361937 5.2246346 21.127699 10.159982 -21.778 9.103947 -1.1656315 13.474199 43.14729 22.361357 45.01576 -11.09284 -42.014927 3.7446535 -19.105541 -0.21274507 13.29159 -5.3206887 65.99416 17.960957 -25.152182 -1.2915127 19.399805 27.282515 17.646025 -4.889644 -7.8132887 1.9639152 27.229998 27.928984 -6.7168984 -3.796027 -26.656582 5.447001 -23.231426 -0.29286596 1.6397046 -10.24663 7.201835 -18.933409 8.045262 -2.7394347 14.41954 12.790052 5.7719746 16.528572 3.049177 16.31098 3.629586 1.7174801 4.988332 5.468573 3.6854134 -2.6486788 13.234871 32.108013 12.952706 -1.6415244 -7.058251 2.102477 -1.0885519 18.993315 4.9030747 -6.513494 -18.884928 -9.960896 -13.151315 19.310139 -3.2502136 1.501913 9.8624935 -15.004383 -5.8932548 -4.2538176 0.3872838 21.829788 -9.178114 -23.636612 -22.96797 6.3985696 12.266122 10.222387 0.89073384 6.2043276 7.811949 4.315257 -6.676946 2.636269 25.948952 -2.0875146 -32.59498 -14.840052 -8.957327 -3.7958548 -2.384998 -4.606549 20.267761 6.6779194 4.276431 -16.886187 -5.4506173 -6.934043 8.035908 7.5297565 -16.169207 14.816748 16.381296 20.49495 -0.076020285 -34.48708 -15.190233 10.7192 -18.823944 -13.343857 5.6028247 -2.6213474 4.656521 -9.1194515 16.558971 12.056572 23.15376 -3.6748216 2.6998303 -0.08605868 1.99991 1.3960253 35.701088 32.282074 -3.5974193 -15.743265 16.556799 15.09485 1.2407749 -8.1879015 5.054031 1.5882885 22.465988 -20.6146 -14.9182825 -10.994174 29.030172 8.451942 8.943634 -13.690713 40.33269 -4.0551634 9.52274 -33.890587 -5.6471467 -10.017641 18.335955 8.120025	Alpha-L-Fucp-(1->2)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino hexasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose linear pentasaccharide carries at the galactose residue proximal to the reducing end a second alpha-L-fucosyl residue via a (1->2) linkage. It is an amino hexasaccharide and a N-[(2S,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
91852330	-9.403835 63.10184 19.450827 -10.459779 -6.802952 -116.39046 1.971341 -1.0915987 59.61873 19.855196 0.1789156 -27.789673 -58.736725 38.22318 20.526093 -5.85241 30.756832 -37.106422 -144.67264 71.352036 -40.92213 -87.58488 -65.96606 -33.277916 -53.95983 23.260265 13.290108 42.091873 6.94817 -34.591682 19.092371 -20.321583 11.193248 55.566963 102.12599 3.2038102 -28.231771 63.76588 -0.6848009 0.06020493 -69.07684 23.288696 -7.4735065 -1.7823162 -24.807732 -5.084587 -8.351988 40.793392 -18.849495 116.59002 43.929634 -16.960081 50.34351 7.1470766 75.22749 9.956438 -14.038254 62.021183 -22.842812 -16.708534 23.344408 -49.826847 13.102395 54.491806 -34.85294 -8.572024 36.19473 23.708363 -0.4288159 -36.135563 0.31163496 33.757214 -56.31695 21.763296 1.0167984 -29.671312 -87.81801 72.483604 0.3782629 26.158068 -59.22945 -43.7511 -20.838375 20.660093 35.326836 -23.331356 52.354073 21.169493 59.80836 -20.683245 -4.309491 -14.310074 -8.655971 14.339221 -12.248204 -12.6399765 41.86743 9.665484 -1.8222394 -17.389593 61.48774 -6.8646736 -76.01476 -11.505473 54.521095 20.604284 -10.359086 15.731502 5.6151814 29.669209 -40.23513 24.18492 17.44576 -10.491486 92.33197 -51.39722 -34.437775 30.184868 62.560223 41.535927 46.747345 24.359955 -80.70547 -20.868395 35.201378 -109.88209 88.99056 59.31308 -74.269104 42.951756 2.8313286 21.517967 -74.11397 87.41642 130.72122 18.110554 27.281221 -14.491439 95.55285 71.31445 -44.12638 -4.609462 21.279913 29.910967 122.434784 -56.49949 -42.70941 95.16019 -66.93875 11.859753 46.265926 29.774557 -54.60463 20.03137 0.9227432 42.22298 113.037605 65.51349 103.47057 -29.603771 -98.440895 -0.85023606 -49.46651 -4.162967 30.155212 -16.582184 162.56956 33.351845 -56.284573 1.8006264 42.855247 58.78493 47.24839 -23.282207 -21.181025 9.516352 86.01387 75.98753 -26.233164 -13.771185 -61.385117 1.9056423 -65.16427 5.4966707 17.818537 -12.057659 23.77246 -39.66341 30.63777 0.37219366 41.960953 39.74762 15.784307 33.544426 5.8861723 44.18996 23.686075 10.9751 14.244831 7.321439 2.1367702 -0.92039907 39.133163 78.438705 39.738544 -6.931282 -10.483715 -3.8410635 -1.6307359 45.306995 21.502296 -13.708628 -45.388515 -21.42946 -22.858997 46.174946 -13.15568 2.2869508 35.40648 -30.513695 -9.1792755 -10.861538 -2.7345238 63.54322 -41.41623 -58.256535 -55.997383 24.891693 16.832747 30.654722 5.219899 21.393465 14.048199 6.455697 -1.2615879 1.0103225 65.92327 4.3746653 -80.277176 -44.19413 -16.183348 -12.992623 -7.519015 -9.849039 60.592056 5.801787 -0.107920505 -38.461567 -15.897917 -10.998838 30.053661 19.536997 -32.954365 39.369514 37.990322 43.994366 6.6033483 -89.44329 -31.089277 27.076796 -41.069683 -34.51509 20.198774 -4.4319563 20.21467 -27.317635 44.783127 22.5663 54.98141 -18.991571 5.997018 9.389924 -6.495994 -1.7883005 93.98193 90.04546 -9.670806 -43.80635 33.42983 34.535458 6.881473 -18.157856 11.965428 4.628099 61.1175 -50.37985 -44.04306 -17.28981 67.71278 14.797504 28.879255 -46.14534 108.97715 -20.533092 17.810503 -92.10799 -18.533154 -29.949217 50.642677 27.977442	Alpha-D-Glc-(1->4)-alpha-D-GalNAc-(1->2)-alpha-DD-Hep-(1->6)-alpha-D-GlcN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a tetradecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 15 lipopolysaccharide (LPS) core region.
71581212	9.625259 27.806295 6.119473 -12.836082 5.956345 -30.109827 -8.761784 16.949856 -5.902494 21.039598 28.824268 -21.370087 4.1282287 8.849064 7.450309 -11.645244 12.343556 7.660736 -45.163612 16.23091 -19.928556 -19.3523 -17.517246 -27.810522 -21.378729 14.944065 6.3253207 30.481619 -12.674145 -20.017353 0.28031403 -7.1309214 -0.44609058 19.992981 33.415688 16.535528 2.302271 31.863089 -0.2959518 10.835337 -10.432609 -11.341736 -7.4806094 -9.332967 -29.37734 2.7925508 6.1944056 2.5633268 -5.9211235 15.8182955 30.14214 6.717297 20.708456 18.2292 21.888676 -12.809215 0.53214 0.07550341 -6.7744403 -17.585104 4.090114 -23.950836 9.664691 31.042484 -0.28325355 0.008830257 7.004343 1.975914 11.056924 -7.28907 5.278807 4.2943 -24.715792 12.6013975 -1.4075482 6.7422605 -21.106285 19.009228 10.493658 9.040697 -13.514725 -8.863228 2.3087053 22.025972 5.3345923 -3.1343844 10.76274 6.043359 28.971874 -21.091204 -1.3079457 3.4644506 18.279696 0.5983391 -8.663578 -2.662625 13.757487 -2.0980494 8.729664 9.67721 15.716948 11.155218 -18.376215 -2.8785777 -11.743972 4.790593 1.4180249 1.1486998 13.873137 31.608107 -23.02731 -0.67452735 -25.531399 -8.000984 12.900709 -0.26160228 -11.394229 11.235851 20.562523 24.931269 34.22975 -0.12351719 -22.602556 0.056051787 22.335732 -44.276505 39.364796 30.84328 -9.071375 33.23672 25.552633 -9.887334 -22.803087 23.06179 36.666622 -4.97385 13.266601 0.9292687 40.80002 20.747316 -5.699031 -4.891236 8.214994 22.190474 37.871334 -41.038616 -12.234226 38.602554 -33.348537 2.797605 16.297077 -1.9232618 -34.240543 6.772223 -12.534786 9.142741 20.47007 31.28111 41.589733 -15.758625 -26.657948 7.8719277 -24.717922 -16.205986 20.476522 -8.595812 32.20696 25.00885 -19.569067 5.2779546 7.283288 20.211185 11.914791 -2.23935 1.2350812 -3.6918135 39.31048 12.589208 -12.598218 -11.603156 2.466913 0.8176545 -12.111045 -2.169295 25.129637 5.25595 -7.018256 -6.2996483 8.275292 7.722259 17.854929 24.537458 3.9646747 -6.860259 -2.4161353 14.206473 9.413022 2.8611984 5.137152 1.2571057 -10.497246 -8.753586 15.502136 15.263489 7.606972 -5.251568 3.377358 -9.030731 14.205455 9.760331 -0.82071555 7.1939416 10.593952 -9.1390085 5.588691 7.9719815 -6.052625 -0.2586974 20.345457 -7.1210637 -8.637205 4.3381133 -16.01869 12.631343 -37.278473 -3.154896 -15.941557 -0.40728927 -5.438007 5.6227655 5.5025773 14.267467 -9.91929 -12.209011 1.9528123 2.6925373 30.792187 -6.689165 -13.629041 -10.978392 3.0173957 -2.3660421 0.79377043 -7.926417 11.480924 3.9728537 -0.39037448 -9.1560755 -8.949325 14.200102 25.050034 9.714046 3.1144574 2.8516896 2.3215632 1.4410037 15.814916 -24.598396 -17.008583 -10.632054 1.7774704 -16.270376 -8.794511 -8.001658 9.9855995 -2.3573136 15.999082 -3.759793 19.137905 -10.091552 -7.8130317 2.8844683 12.93103 1.1346298 18.20922 22.370852 -6.1497073 -12.138519 10.191753 -4.2705674 -7.151121 0.7574789 -12.115624 2.146792 20.810665 0.18520024 2.6076558 -11.819841 17.462105 3.7126977 20.129496 -2.304001 20.22452 -6.1795154 8.483642 -19.259508 3.250298 8.988398 8.15153 10.384996	(15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA(4-).
154874	4.232136 3.403704 2.762993 -10.226496 3.7804704 -5.9904547 -2.833714 9.791993 -8.672221 5.092326 7.9424644 -13.348666 2.4288828 -7.125252 -3.6543796 -6.6738677 -2.6343706 8.490246 -11.635621 -2.2143874 -7.8706493 -6.794393 0.81011283 -20.664507 -2.0629137 12.7270565 1.3310684 12.164906 -9.0787 -8.106917 0.8797903 -8.437458 -0.60896367 8.253292 7.6951103 8.909636 -7.991279 22.208094 -3.4378288 12.971425 -3.9091597 -14.059215 0.04722842 -2.8768094 -15.166211 -0.21969882 -4.46382 4.2801075 -1.1826391 9.551608 10.026793 5.6641846 8.398119 9.064783 6.4789476 -10.901082 2.6488087 -3.4354792 2.2171037 -3.3945632 -3.526756 -16.37018 1.1683884 18.292679 9.764876 0.38303378 -2.2236733 -1.5199213 5.3480997 -2.683418 -0.4395542 -3.5217557 -6.495467 9.523624 -2.5660481 0.08428249 -1.4284894 7.6649256 1.9964241 1.6927028 -10.137554 -3.9668348 0.7575226 10.757141 3.7141535 -0.69296646 4.5244975 4.369991 17.168531 -9.033057 4.2434387 12.070411 8.908155 -0.9152305 1.039516 -2.016146 2.7746491 -1.2223128 7.986389 11.5617 7.577771 6.9296603 -7.448552 -1.1667941 -14.215362 8.428842 2.963278 1.2025498 5.9377704 14.285734 -6.675095 9.771284 -12.966556 -1.9530122 1.6749299 -1.0286589 -0.68808174 6.19241 8.393953 14.662914 17.483515 5.664941 -10.583145 -2.1645536 5.2015276 -21.298332 10.32161 14.875351 2.9350002 9.21472 17.74489 -11.660875 -6.35058 7.106124 9.948008 -3.7105603 7.6311717 4.7584686 20.246506 -0.45922792 -10.146881 2.688972 -0.33624822 7.979353 15.405557 -22.49523 -8.090966 15.7698345 -11.155236 2.9051256 4.671051 0.4095124 -9.2492285 3.7787905 -9.102428 5.878287 8.909112 14.985567 21.947561 -1.2820095 -15.373965 3.5913606 -8.6491785 -11.534192 11.704943 1.6767851 7.4473314 14.699211 -7.5241065 11.303049 6.1284895 13.157232 -1.8033135 2.244105 -3.8954072 -0.8687537 20.541008 7.699236 -19.216114 -20.398787 3.1858656 2.1569488 -7.687117 2.0087943 11.956323 7.4346404 -4.8538322 1.398083 6.9982247 14.252217 3.790567 18.860802 -4.6588826 -0.7527665 -2.1667802 1.6186869 1.3751874 11.180978 8.054502 2.01153 -12.142338 -2.2393484 5.518564 5.077417 2.2070487 -12.930811 1.2516947 1.3641931 -0.3781892 1.5688334 -7.090056 -1.8677377 9.4770975 -14.739406 1.306109 -2.2709553 -11.876439 -4.438489 12.371561 -5.740865 -5.2447057 11.289463 -8.86859 7.156114 -27.570427 4.81918 -7.0971 0.61451036 -10.912086 10.801732 0.13589379 2.505764 -9.70759 -7.8317037 0.92417943 1.4889688 16.887989 0.5269804 -6.482447 2.440978 -1.2395906 -4.7475057 4.822528 -2.9091752 4.164482 4.591434 4.8714643 -3.578749 -6.411769 11.097116 9.437837 -1.6294625 -3.0111876 2.3868353 1.217801 -4.400923 9.409106 -10.433511 -10.539408 -8.096225 2.4533498 -10.050501 -0.8968543 -6.7657123 8.802928 0.11036718 0.4826544 -11.468121 11.151036 -5.1020684 -8.500219 -6.394239 3.9467177 5.0174046 -0.67213404 15.553259 -7.279992 -6.2960057 10.128948 -6.675941 -8.806381 -1.0452076 -4.072533 -4.8015537 11.713577 6.5424356 3.7949843 -1.4826753 9.557018 7.720497 13.24683 4.3822765 7.6433005 0.4909065 5.630608 -11.393881 10.592805 -0.81060004 6.302131 8.998845	Tritriacontane-16,18-dione is a beta-diketone that is tritriacontane with oxo groups at positions 16 and 18. It derives from a hydride of a tritriacontane.
21628412	5.1493225 7.6291647 -5.7374287 -1.9089324 -7.721224 -7.8543534 -7.076095 -1.7212026 3.6699214 9.746235 8.076741 -6.8950615 -1.6796297 16.441626 2.1918488 1.0229568 11.827 -3.3189201 -13.721955 8.745335 -8.286579 -12.391437 -11.756737 -0.12553005 -11.368296 1.5659909 0.48639432 19.500952 1.1417348 -7.092932 2.7157207 0.04659386 -1.5940729 7.590446 14.059046 0.16289401 -1.0865711 4.885702 -5.6201344 -0.28371838 -6.8258486 6.221531 11.744338 -3.2651114 -1.1642011 -7.7451363 4.1933126 -3.098609 -2.0333724 7.7361417 8.827882 -5.7043047 6.1682277 -0.5183572 4.2391186 6.860916 0.32144144 6.0151353 -3.213231 0.6805138 6.2440815 -6.4989834 -4.444752 11.78527 -5.347186 -0.70065224 6.1823406 6.7060184 4.3905473 -4.7753587 -5.575029 2.910429 -7.304768 -0.7020761 6.418967 -6.9961104 -6.0981655 14.130177 6.4311476 7.353218 -5.631277 -3.3185198 1.0001231 9.3927555 3.9088151 -10.141389 6.0498104 -6.4180293 17.99345 -8.196421 3.0774374 -2.6524289 -3.8505452 2.5987282 -5.4215646 7.3855247 0.6485784 1.5329325 -3.6497095 -4.1693473 1.4291283 -13.357665 -12.126318 -0.31068313 7.7490587 4.8495054 -8.292729 -11.15702 -7.681446 10.026616 -10.914333 1.6824287 4.0178914 -1.2501762 10.357808 -6.5173116 -1.0705445 0.14222091 7.9783044 8.756951 2.7260895 3.42564 -5.5125136 -4.3696966 9.879293 -15.277104 14.14377 6.5867047 -6.210434 12.205753 7.2755857 2.9604695 -14.331474 3.8422453 13.650809 4.582381 7.771959 5.169074 10.587025 11.420528 -6.1962605 -0.113922335 -1.737044 7.107772 1.8115675 -6.6427 -6.857095 7.1196704 -6.1859245 -1.5119507 -3.9510808 -2.5752985 -11.947817 3.8050663 5.3045673 -3.8996606 9.31759 4.915772 7.1252036 -6.07025 -9.276988 3.1470423 -9.155859 -5.3195624 -10.980288 -3.8959672 12.224511 3.5681217 -8.810216 -4.1732717 -0.062900126 5.8778515 3.2496724 2.9339223 -4.4507346 -5.4522715 0.2548506 11.800978 -2.4067574 3.8070757 -2.3954403 7.4606833 -10.660222 -1.1329173 5.248936 -1.4565128 -3.4597147 2.3921216 4.20078 2.9502413 8.556612 7.4093466 7.8374677 -6.257168 3.4051318 1.6896409 9.170402 -0.19689286 2.166911 4.8774266 3.6115386 -1.5985799 6.728707 10.727998 6.213143 8.625629 3.9754632 -2.0113392 2.737513 6.938334 1.5665976 -2.420743 -4.313037 -6.9276443 2.4653165 4.8132043 1.7502658 -4.821487 -2.9248145 1.9458722 5.729419 -8.948545 -5.8180304 2.548844 -0.43319178 -8.143319 -2.658573 1.8096904 -0.07964803 5.0346003 0.7489958 -0.17810017 7.532056 -2.840797 3.0201507 3.3662772 4.8371835 0.6878573 -1.1719129 -10.182255 -7.836353 -3.2464345 -6.1889205 3.401181 -5.0471478 -2.7315543 1.3036381 5.0016265 -3.8693652 -8.118967 5.6688538 2.3689487 -2.63647 4.697859 -1.7868129 8.57186 6.368733 -4.0981746 1.8750951 3.3427706 -8.855288 1.7323593 -6.610788 0.07520281 -9.265918 -4.0488443 1.0596689 -2.457043 6.2858872 -0.06145451 -1.2969525 -3.4633763 -4.55595 8.007868 9.59375 -3.772997 -1.4826934 -2.3294752 -1.6866736 -8.123984 -14.441421 -4.719564 0.28922218 5.0778675 1.8624862 -10.033787 -13.850842 -2.2455256 11.09489 4.008181 1.2147834 -3.5535283 16.46813 -0.6658636 -3.7522638 -15.250872 2.7474697 -4.8926134 -0.919947 7.548975	Minabeolide 8 is a withanolide that is (22R,25S)-22,26-epoxycholest-4-en-26-one substituted by an oxo group at position 3 and an alpha-acetoxy group at position 11. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a delta-lactone, a cholestanoid, an enone, an organic heterotetracyclic compound, a withanolide and an acetate ester.
107849	-0.4085896 3.5643864 -3.360519 -2.6686494 -0.58145285 -7.0207863 -5.1840324 1.5676473 1.9485428 0.5728284 6.9038153 -7.947522 -0.68159246 12.331122 5.787931 -0.007551085 7.2949066 2.52708 -11.340252 4.4267817 -2.6092598 -8.308432 -1.0561279 -5.0098324 0.22280777 -0.23035696 -0.46803033 10.595448 -1.7900617 -2.7660236 1.2344496 -0.71502537 4.3369427 5.2002144 3.7084837 1.8872409 -0.56884843 2.6989536 -0.4372224 -4.515072 -2.6260383 0.55325544 1.2670652 -6.7319603 3.0888913 -4.2930093 8.077601 -5.029389 2.03222 7.4011006 6.7204576 -1.4125682 3.849202 4.517099 -1.6665968 4.5034223 -7.455182 -2.2802932 -2.2390125 -0.9850623 -2.7598917 -2.92696 -4.2419972 3.1123917 -1.7133195 -2.624641 3.2139022 5.635149 -2.2083411 5.059519 3.4675303 -1.6594418 0.25242054 -0.3358767 -0.94495845 -6.8299117 -8.207657 13.757299 10.348108 8.846567 -1.3929836 -4.7708797 -0.0054097213 1.7551562 1.0730344 -2.6067994 -0.27615303 -5.3815875 11.681618 -5.5420623 -0.502121 -4.75723 -2.7993875 0.15742943 -1.0676447 1.8263898 1.6577748 0.85105556 -4.553168 0.121874556 1.150751 -9.519198 -10.039881 -1.6187903 8.785517 1.7095706 -2.0124483 -3.741744 0.21265346 -0.42392302 -4.9095273 -1.9690317 -0.111148484 -0.03263043 9.669101 -5.381624 -0.59249747 -2.952352 5.3495812 8.607484 5.760165 0.48026893 -6.894231 -3.2525322 9.867895 -8.519921 8.888913 4.7162514 -5.564284 3.226299 2.2386873 1.0477625 -10.066535 0.35984004 13.673889 6.716029 1.3126976 -2.2181437 4.3211684 10.567997 -4.016456 -2.0893648 -2.4016943 5.112152 8.205405 -4.7809196 -4.1202106 2.0100808 -8.158987 0.3936662 8.295092 -2.76108 -14.527806 3.733416 -2.1985004 1.1391094 8.383128 1.289373 -1.6592826 -8.102965 -4.2703986 1.387355 -3.0888891 -3.001042 5.6737328 -4.8211575 13.073726 5.0118623 -2.6702564 -6.7402177 -1.9129592 1.849216 6.6955442 -3.6297665 -1.0738984 -1.8135823 3.22903 1.9548192 -2.313527 6.544262 1.8050501 -0.85582054 -9.889591 -4.7083807 2.9672616 -2.716042 -4.5187426 3.9350605 1.0590596 1.1437057 3.1633477 1.2654469 1.7709081 1.5749246 -7.893494 -1.2500949 4.7571282 -3.6208692 -0.25081617 0.30187327 2.360061 -8.573402 2.50143 5.252981 0.70924205 0.47801548 -1.063934 -3.8343537 3.5050044 1.4754338 0.24761339 6.75361 -0.16593915 -1.5250374 2.8986444 1.6102784 1.439431 2.2071877 -2.0485911 -3.115088 2.995804 -8.985589 -4.4596944 -0.7379066 -5.0648603 -3.668557 4.494954 -5.0537624 2.010077 -5.3157635 4.942952 6.8315277 5.738693 -1.2994634 -2.9510612 0.13210678 -1.633537 1.5985944 0.70056903 -4.9579372 -1.4092778 -10.086004 -9.246751 0.80282426 2.1727555 -3.603573 4.3996572 -0.5913491 -3.0200229 -2.478481 4.1432567 7.383282 3.005941 2.0136576 -2.2088394 0.30641305 4.884756 -7.4670477 0.4088897 -5.7485533 -0.816953 -7.1284156 -6.0556707 2.986957 -7.2530627 -0.49517596 1.6046859 1.1815712 2.1382632 5.2182965 2.7424505 -3.2590706 0.119995266 11.469233 11.519618 -0.9085499 4.9539576 2.9942017 0.42315727 -2.2304173 -12.364101 -7.2520394 -4.911702 7.961633 7.4909763 -7.893926 -1.1548291 -1.8661106 9.878395 2.5893943 -0.7161775 -0.033750616 9.632282 -1.2192955 2.7035308 -8.362902 5.6723166 -4.125191 1.7215302 7.1073823	Versicolorin B is an organic heteropentacyclic compound that is 2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione carrying three hydroxy substituents at positions 4, 6 and 8. It has a role as an Aspergillus metabolite. It is an organic heteropentacyclic compound, a cyclic acetal, a polyphenol and a member of p-quinones. It is a conjugate acid of a versicolorin B(1-).
49831946	-1.3782578 4.6546755 -0.43595156 -6.7114663 1.3583465 -10.039404 -6.049424 3.5545127 -4.630889 3.5958538 9.035831 -8.808648 4.0568314 7.713753 5.618274 -1.8047596 3.277938 2.7414103 -10.8186245 3.9823816 -4.4751196 -4.989411 0.5540169 -10.21075 0.5113633 -0.2757924 1.6023192 11.567841 -4.4051223 -4.196167 -0.6290826 -2.9532642 1.5081549 3.609854 3.9012525 5.066369 1.7719066 4.105804 0.59708273 0.47997147 -2.0442488 -0.23870072 1.4621586 -6.9062676 -3.478761 -1.7286943 6.4235206 -1.4312265 -0.38070014 7.052875 7.603637 2.1539233 2.512206 3.59824 -0.93353325 -1.8002573 -5.349006 -3.5257938 -1.9535595 -1.5198512 -3.4322681 -3.3654907 -0.4418852 4.680468 -0.06037554 1.9999058 0.72190946 -1.0914602 0.8544328 1.1284152 3.2386305 1.6698251 -3.3040757 3.303747 -3.7388337 -3.255641 -7.0615683 9.240929 7.3959684 7.0999246 -0.55415535 -3.1777322 0.26539308 0.8561306 0.50754863 -2.2648942 1.1225244 -1.7864285 10.792113 -4.3910117 -0.0633467 -5.0798006 2.033941 -0.01791713 0.49835142 -0.36532336 1.8215381 -0.06260678 -6.185858 0.82932305 2.3780208 -3.1370842 -7.59436 -3.3962986 1.637269 2.819247 -1.22225 -4.6177115 2.976443 2.1269739 -4.89456 -3.3170197 -6.9295173 -2.5250845 6.45866 -3.9319932 2.2793663 1.9369576 2.916214 8.4192915 5.010247 0.4971169 -3.8755167 -1.9670357 8.38628 -11.050644 6.085816 11.072076 -2.6600611 3.4253705 6.2266536 -0.081705436 -8.994978 0.2577752 8.761229 2.9960818 -2.444891 -3.2679133 8.430094 5.4632645 -4.149089 -0.23660395 0.086597584 4.831174 11.155426 -12.660153 -2.1478794 3.234225 -8.36894 1.5847291 7.222952 -4.176056 -13.891864 3.4499524 -2.5542796 2.1803687 4.484933 3.4648514 4.690134 -7.1228037 -5.3746223 1.2329232 -0.94594383 -6.087965 7.824353 -1.9867268 10.874165 6.167907 -4.630722 -1.8093219 0.9343902 4.825693 4.730633 1.0990593 0.6927375 -3.0457032 8.491805 1.4668691 -8.692151 -2.1967068 7.052762 -1.8403476 -9.9001255 -1.9796019 4.5929985 0.6165864 -7.0543356 1.8090183 -0.22849023 3.286134 7.472233 4.0548134 0.74522513 -1.8120368 -4.3336124 0.8243089 6.6724277 0.6377219 0.96636677 -0.4196264 -0.7350223 -7.5535426 2.9551735 3.2751276 0.74160266 -2.2522612 0.75479114 -2.4124222 7.3703837 2.4997437 -2.4690742 5.5872817 2.1459057 -3.6330588 2.9921653 0.7659111 -3.0723736 1.1113735 3.1735845 -4.255 0.9495101 -3.840403 -8.342962 0.33112746 -10.882274 1.6695926 2.6322691 -0.020134889 -1.6459711 -1.1265609 4.7141147 9.367195 0.3674423 -4.4899025 -1.6478167 0.15654048 0.977391 -0.02480103 -2.0667837 -3.1119447 -0.14107981 -2.776618 -1.8289713 -1.1074294 1.8190432 -1.0752144 0.58462006 -0.45326084 -4.4262896 4.79678 3.6056857 6.2636023 1.0248561 1.5202796 -2.966904 -1.6234387 5.1499968 -5.8701262 -1.3675957 -4.9456687 0.65592706 -5.8990417 -5.5599575 1.6997625 -4.9846272 1.1113704 0.79859126 1.0971298 3.6245348 2.3278298 0.4338442 -3.3331962 -0.14779168 9.264646 7.9445224 0.5358822 2.5877461 4.6930623 3.2612631 -0.91809076 -9.039851 -4.8014917 -4.5164747 5.4216094 6.6631446 -2.25529 4.257104 -2.6019914 7.158909 2.759717 3.114157 2.2453687 6.6965814 -2.334824 1.9356458 -7.200555 3.8107705 -1.6204607 2.515232 4.6720686	(-)-(3S)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene is a diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.
126456516	4.2691774 6.0252986 3.385974 -11.878548 1.6184955 -7.573131 -4.782636 8.753692 -9.29685 6.021158 9.260315 -12.840818 2.9712734 -5.0079637 -3.2963989 -7.8622146 -1.0932097 8.825592 -12.7044115 -1.1367301 -8.264623 -5.022486 0.64845896 -19.873411 -3.5538015 11.533839 1.5244231 14.132506 -9.155399 -9.494651 0.21489394 -8.895814 -1.8151255 9.397868 11.597293 8.818503 -6.887895 20.428614 -2.917954 12.779628 -3.5540326 -14.555444 -0.54554594 -4.136775 -16.322683 0.8968453 -4.074799 4.9340243 -2.1235294 9.30307 11.376321 5.8183613 9.406091 9.40097 7.149926 -11.022991 2.8493192 -3.2439532 0.35400498 -4.4336343 -2.618625 -16.331799 0.9867154 19.008875 8.99365 1.8651643 -0.38290095 -2.6598864 7.074397 -4.631441 0.84112215 -1.7152419 -8.273413 8.241436 -4.6324368 0.9890903 -2.0326748 9.038137 2.6726213 2.3159745 -10.335226 -3.0976174 0.5441765 10.741842 3.5017715 -0.6086874 4.373497 5.399109 17.146479 -9.328964 4.0290904 10.369387 9.098416 -1.9803827 -0.059487775 -1.6882468 2.5084329 -0.6296132 8.025981 10.095087 8.116716 6.6578817 -8.196932 -2.0523398 -14.7410555 8.633389 2.258957 0.69660264 5.525262 14.490948 -7.530461 7.853882 -13.845768 -2.6996708 0.87584835 -0.206707 -2.452907 5.9435163 9.871249 14.25716 18.907022 4.5713873 -7.6211395 -1.2576536 5.806504 -23.145823 11.536299 17.842106 1.1032494 9.975559 18.451902 -11.358108 -6.7531953 6.335295 10.5758915 -4.369616 6.6315985 4.3816485 21.30082 -0.061453685 -10.180561 1.6846256 0.8137938 8.293901 15.850631 -23.468819 -6.8990626 15.502132 -12.145248 2.2490535 2.999175 -0.27277273 -12.030185 3.9620373 -7.057423 4.5667353 8.820727 15.322554 22.437904 -1.3113636 -17.204784 4.655626 -7.7465506 -12.123213 11.258289 -0.037032016 7.99188 14.658651 -8.298069 11.622627 6.120047 13.220691 -3.0469074 3.2166667 -3.5278528 -1.5268073 20.283651 7.8320427 -17.966743 -20.202713 3.8162892 2.4384408 -7.186565 2.9367769 11.107066 6.9160795 -4.8733654 1.7370074 8.376471 14.36627 3.8445697 21.273207 -4.1824594 -1.3076856 -1.8905668 2.46511 3.3531702 10.735122 7.7890654 2.42115 -10.872603 -0.75174445 5.6639824 5.9979987 2.8003454 -11.570091 2.1453824 0.40418434 1.5399905 2.1254933 -7.917447 -0.6832863 7.851406 -14.877904 1.7706127 -3.1368914 -10.423278 -4.9409037 13.644181 -5.0826206 -5.42176 10.373688 -9.348367 8.022785 -28.697632 4.226238 -7.740015 0.6944564 -10.92665 10.489248 1.5058751 3.1342955 -8.805921 -8.7279215 3.3119793 1.4846376 18.884125 -1.0788828 -6.7507825 0.8880278 -1.467323 -3.8797867 4.3787775 -3.9031372 4.5153403 4.4683056 3.5492282 -2.6944246 -7.2637877 12.141636 10.801438 -1.6921339 -2.7814972 3.2671924 2.7556136 -4.3685684 11.559447 -10.46424 -10.263268 -7.2835574 3.9364793 -9.264307 -1.00117 -6.2618527 8.896764 1.5304043 1.1771975 -9.407304 12.476874 -5.306201 -8.5296955 -6.1385636 4.1870465 5.545834 1.208795 16.915417 -4.894613 -5.5605903 10.053871 -7.4113555 -9.571 0.070160836 -5.030858 -4.0836606 13.169153 7.6808763 2.681226 -4.370476 9.72422 8.298055 13.978035 5.1469216 9.096406 -1.2316455 5.200534 -11.706349 8.666398 0.034373015 6.193459 8.1227045	12-[(9Z)-hexadecenoyloxy]octadecanoate is a monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-[(9Z)-hexadecenoyloxy]octadecanoic acid.
3782987	0.12943488 3.794642 -0.7025876 -2.2188387 -0.35430163 -5.4308624 -3.3145726 2.5366893 -2.129655 2.078409 2.3819067 -3.2124557 0.52658397 0.11007005 0.6862565 -2.0897634 0.7752276 0.13869941 -4.9973035 1.9284245 -2.610444 -2.6009822 -0.69220895 -4.055907 0.1044164 -0.19163767 0.39720866 3.1137092 -1.4281882 -4.0090427 -2.1252851 -2.410223 1.7143328 2.1931844 0.25681484 3.108135 0.8909144 1.98815 0.9017024 3.3604136 -2.8198423 1.7686232 1.4377556 -1.1149758 -2.7019863 0.024807945 2.6904798 -1.3651005 -2.1346364 0.774982 4.764943 0.31356138 1.5347818 2.1461678 -0.32152182 -0.5054645 -0.64065087 -3.4961967 -2.469696 -0.37518355 0.5983934 -0.11245543 -0.13397416 0.14363624 -2.4271653 2.4076793 0.78761685 1.5122577 -0.598146 1.8751162 1.3419166 2.643296 -3.378407 -0.6328973 -1.9140121 -1.2245364 -3.2576644 1.1429344 2.7617738 4.168747 -0.092815 -3.7250507 0.02473148 0.8946574 -0.2645452 -1.658025 -0.49217606 0.35557795 1.9079634 0.12623334 -0.96017534 -2.2835999 -0.4952507 2.390983 -0.9449265 0.8675817 1.5145195 -1.7213035 -4.493833 -1.1691704 -0.30883616 -1.8023245 -2.7209833 -1.8069361 1.0168476 -0.63171834 0.040848956 -3.042137 1.177169 0.8121644 -0.8394942 -2.3759248 -3.079524 -0.48669785 4.124537 -0.59299344 3.203035 1.0702695 0.88007295 2.581357 0.97550553 -2.5173368 -3.0901728 -1.4030398 2.6547198 -2.5103695 3.7998452 3.4716399 0.37832898 0.34520218 3.8027852 0.37280083 -4.416639 2.6791816 2.9809697 1.6817204 -1.46076 -2.6663992 1.9798923 2.288367 0.52493423 -0.93808436 -0.85552555 2.5992603 6.082688 -3.7307208 -0.48317084 1.9858106 -1.7155616 0.8499773 4.2689605 -2.060762 -5.4270816 -0.416605 -0.25881216 0.516484 3.422747 -0.437217 0.8220735 -3.5187552 -2.4094894 -0.49448228 -1.590198 -1.7443184 2.3873174 -3.7654042 6.408797 2.8421001 -2.900729 -1.6969564 -0.80274284 -0.66584224 4.075916 0.054669574 2.6894891 -1.5034523 2.9594219 1.3151538 -1.3264431 -1.986179 4.955585 -1.2085446 -3.2962306 -1.2362449 1.807832 0.12990569 -4.7845726 1.4742641 0.15730388 0.50338906 4.907376 0.1957176 0.4525774 -1.1329085 -4.62817 -0.4956249 2.0984204 0.45975882 -0.5603615 -1.5020986 -2.6185117 -4.846134 0.54095984 2.767059 0.04089939 -0.12664314 2.3892596 -1.0875369 4.637271 2.504544 -0.90842116 3.6881404 1.1073035 1.4568379 3.7638385 0.5431622 -2.731389 0.6044248 0.45445696 -1.4791961 1.4914589 -2.9511092 -4.3638644 -0.02911634 -5.349225 0.5179481 2.8366373 -0.9934438 -0.4982273 -1.3264892 1.445201 5.5426593 -1.1376399 -0.8198222 -0.43114626 0.7786287 0.28774148 -1.3738167 0.7403439 -0.38142073 1.1576622 -1.8369625 -1.9301536 0.725693 -0.38219726 -3.4679217 1.7906545 0.9168031 -2.0680287 1.3591161 2.4486086 2.9915452 0.76988524 -0.06593323 -2.4362066 0.9886133 2.2482314 -2.7553983 1.4595113 -3.7857842 0.18157575 -2.7106113 -2.059638 0.6208781 -2.3599987 -0.5641406 -0.69566464 1.7826107 0.97951156 1.4784318 1.0118954 0.7210869 2.7579157 4.961231 4.1964827 -2.8397894 2.360231 1.3537949 -1.2964782 -0.109964326 -3.1269803 -2.9912176 -1.3044608 1.7097601 1.1428038 -1.6549807 3.032063 -0.13805103 0.8768795 -1.5459951 4.049688 0.20645842 2.3934252 -1.8457383 0.81801033 -2.728605 1.1138424 0.6088846 0.9115592 2.1185033	2-aminophenylglyoxylate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-aminophenylglyoxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-aminophenylglyoxylic acid.
24779562	7.5934153 17.687569 4.1553707 -12.355783 -0.3021819 -13.395159 -10.272565 6.831305 -15.967916 12.683499 23.808926 -13.900269 7.132203 -0.22266999 0.8640367 -7.413776 6.62424 13.93455 -24.229584 4.3110676 -5.9518704 -4.180929 0.5732609 -20.383091 -10.800535 11.976617 1.7161428 21.635643 -11.413933 -11.943197 1.0565335 -10.87166 -6.968657 9.654939 24.51826 13.953838 -3.6963303 24.032295 -1.39682 11.494296 -0.850889 -17.769384 -5.1425333 -7.002792 -20.66718 3.113091 -1.2323711 5.4749923 -5.2430725 10.786175 19.548388 10.817301 14.447851 12.487071 9.963435 -13.902732 -1.3359997 -0.24632502 -1.8257759 -9.016582 -1.1096071 -21.935682 0.9758578 28.033497 8.256325 2.9855936 2.6549711 -1.9718194 12.202774 -13.1741495 4.620486 -2.6092415 -11.319485 8.584843 -2.7551866 5.625576 -7.5069284 17.328548 6.9296594 5.8271785 -9.897946 -0.4722246 3.0905046 19.032396 4.326799 -0.58730865 3.757938 3.5078366 25.160048 -17.70211 4.910447 8.35003 16.283266 -5.139234 -3.9337635 -2.1393578 4.5416784 -0.32866699 9.260185 11.13243 12.130479 6.504824 -12.274863 -2.3613894 -19.592226 9.915378 1.9329128 0.88416725 9.267313 19.044724 -10.224115 4.4560595 -21.237612 -7.232091 1.0509604 4.0948114 -13.215 12.242049 14.317734 17.792557 28.593943 3.0663846 -4.324667 0.49804783 17.122612 -37.486477 20.70952 28.321108 -4.415328 21.691622 22.507687 -14.718337 -10.631786 9.510751 19.954865 -7.27349 10.564358 3.224271 26.609453 7.4832773 -8.960501 0.3666118 3.2223625 9.541777 22.687244 -33.21532 -8.621892 24.655144 -18.436874 0.661451 4.189394 -1.4800928 -20.404274 4.316937 -8.512901 7.044171 7.2162876 22.376467 32.98607 -6.6119275 -23.125885 9.155049 -9.381303 -12.574318 18.98202 1.5454068 11.16842 21.029682 -10.678974 13.210222 6.1892905 17.60171 -1.119938 5.3112674 -2.8475769 1.6404514 28.982273 8.019184 -17.647726 -16.131685 0.84044594 4.9248695 -9.970659 1.0281292 16.36931 6.689069 -5.14581 -1.4608717 10.190817 15.0874405 4.355013 25.968712 1.1410034 -3.3222735 3.0530622 8.477637 10.937209 11.216348 9.413706 5.142073 -8.572024 0.7232252 7.8972254 3.9677 8.198579 -11.324796 1.9689841 -5.550565 4.3329782 0.15001088 -9.039268 2.142429 13.960115 -19.525648 4.1735964 -4.0364704 -3.6261737 -9.521132 18.713951 -7.8136077 -9.833084 17.058498 -13.295656 9.843933 -36.41904 7.6916246 -15.945582 -1.4227386 -12.383014 12.024337 8.811387 5.873678 -6.9157963 -12.270226 4.3747416 1.6039081 25.460037 -4.456885 -15.616332 -7.6863246 -3.5600097 -3.2837093 5.6271086 -6.1401887 3.5965858 8.312835 -1.848762 -1.885582 -6.816458 22.55052 16.525587 1.3956562 -3.0385866 1.9463183 7.877213 -8.669586 16.680508 -11.9682 -17.312588 -9.831384 7.8019795 -11.083122 -4.6757894 -9.747405 10.20345 0.5124463 9.183805 -11.0450945 17.010353 -7.6392846 -11.273319 -4.6274343 2.548878 2.6630979 0.42119893 29.291664 -5.665706 -5.527129 17.231548 -8.722617 -10.831119 5.8792152 -9.352722 1.286781 16.944477 13.21817 4.984489 -10.11041 13.748343 12.928549 13.242665 2.6783137 12.768079 -2.619088 10.285652 -7.842318 6.167203 1.4394083 5.0473223 7.9984417	1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a phosphatidic acid 40:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate(2-).
91820497	8.020039 25.0984 8.160446 -23.275743 10.452326 -36.56175 -4.51696 24.10059 -8.603341 15.674601 19.191631 -34.334846 -4.1806216 -7.7249384 -3.259924 -15.326872 -0.434704 10.566511 -51.29763 13.392361 -29.229742 -30.81015 -9.48263 -46.44746 -17.698599 23.539698 5.976698 33.615738 -20.535755 -23.935356 5.4930143 -18.23968 -4.2064857 28.068542 36.32838 20.12469 -18.903454 56.213387 -7.4230275 24.121574 -20.755217 -20.092304 -5.308972 -8.118699 -41.181393 -3.0336654 -7.958174 15.456428 -2.695404 39.84321 33.016857 11.013791 26.90186 19.604158 30.9462 -24.62258 5.5042853 3.7026465 -5.6558414 -15.354342 -0.26507872 -44.77312 12.330749 50.513306 14.416049 5.468671 3.3948371 -3.7047958 14.243039 -7.672081 -1.9045148 0.71914995 -31.652563 28.32615 -7.608018 -0.57056665 -21.519705 29.689737 3.5859358 10.743603 -34.566944 -13.199159 -3.3558693 24.30403 11.989213 -8.551806 23.471899 14.317092 50.687176 -21.11206 6.1129394 21.137133 16.809938 1.6666288 -1.6791482 -4.3208284 17.221783 -3.5944302 19.598703 19.055355 28.943796 18.329197 -31.380505 -7.6942453 -22.166283 16.630508 2.1038892 4.088843 10.748801 40.472916 -26.556158 17.928802 -25.969238 -3.097992 17.385656 -9.194184 -8.28498 18.43621 29.57291 34.1014 44.494293 15.173418 -39.149445 -6.2315826 18.058678 -59.511127 42.410786 45.09499 -6.6339464 28.70798 42.45358 -15.242153 -28.12819 34.241516 43.319603 -8.35145 19.637688 7.4192486 59.559513 9.529631 -27.629677 1.7677907 -1.3210335 21.85751 57.767845 -57.749157 -18.785616 50.962612 -36.681557 9.764237 21.083345 3.4565878 -34.749115 11.899311 -18.276005 18.738235 40.727077 46.952793 66.407646 -7.1359735 -49.236763 7.511061 -32.223953 -25.336807 28.593714 -3.4271262 49.59517 35.37048 -29.64045 22.303307 21.638401 43.40977 4.833662 2.4466991 -12.54008 -3.1582568 60.082764 30.366734 -41.106075 -47.725594 -1.9781471 5.215705 -26.321287 5.735145 28.26921 13.389487 -6.9034805 -2.913379 23.516603 28.783056 16.320433 50.348114 -4.902636 2.526932 -2.0657442 10.317445 8.606974 22.208704 13.098757 6.531092 -27.161545 -9.582807 20.264284 25.54561 13.915011 -22.759846 3.0372567 3.4059422 4.609963 17.77307 -8.732389 -7.2057467 10.964178 -29.697742 -5.7303905 5.2328043 -28.487682 -5.8724003 35.50722 -16.833956 -16.714525 19.76047 -17.215956 25.908493 -64.70923 -2.2074103 -26.990526 8.470531 -20.046095 27.960669 1.9681997 12.216773 -18.525993 -17.402575 3.6693726 3.5728035 49.182407 -1.8155649 -27.592922 -2.9439607 -3.5405495 -7.566822 13.305896 -12.769543 24.888477 9.954526 5.3845396 -16.890276 -16.2336 18.605232 24.903828 1.3923874 -9.762461 10.483772 5.2708845 -1.1063141 20.63153 -37.56985 -25.065365 -6.984793 0.82641953 -25.642515 1.7867904 -18.303034 25.723076 -3.62437 7.491206 -17.436548 34.17632 -14.984586 -12.783153 -11.504888 7.798879 3.2082028 21.318453 44.17579 -19.312874 -28.019077 28.746927 -8.458896 -15.963725 -7.9450574 -9.55712 -4.094075 35.709396 3.0160778 5.339426 -9.238571 26.61341 12.472871 33.015213 -1.1858678 35.462345 -6.8907256 13.171124 -44.548515 11.856592 -1.8976988 20.846275 24.701847	Lipid IVB is a member of the class of lipid As that is lipid IVA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. It derives from a lipid IVA.
3717105	0.047867298 -0.22738186 -0.27261823 -0.10165703 0.4622759 -2.0462842 -1.0673938 1.4511211 -0.7522286 1.5531683 3.0870087 -2.0636957 -0.7870846 1.0860858 1.1038253 -2.7415037 -0.97680235 -0.5730264 -2.759055 1.0493078 -2.9565127 -1.0834006 -0.52526045 -1.2384814 0.047395855 -0.41912258 0.35976657 0.81131715 -2.777449 -1.1126417 -1.340026 -1.3265713 -1.2839739 2.5518167 0.62224567 1.2792126 -0.89748037 1.9195325 -0.7579223 -0.3641938 -0.44062942 -0.8190109 1.0075741 1.1920247 -1.877851 0.51354927 1.7937328 -1.0235718 -1.2365357 1.7859021 0.9412741 1.0102553 1.9528728 1.9512218 -1.0716314 1.0311521 -1.0827156 -0.19406115 -1.431814 -1.3359251 1.0817233 -0.3308777 -0.0024878606 -0.03677702 -1.221777 0.2891094 0.88443244 0.2515546 0.52954537 0.15783837 0.7770188 -1.4429443 -0.4470063 -0.38282982 -0.8820293 -1.748147 -1.5623183 1.8390336 2.2559698 2.1789877 0.9061198 -1.0056381 -1.2970456 1.4214569 -0.23730564 -0.46499175 -1.7103285 1.2897713 2.25978 0.5480242 0.18311581 0.53964365 -1.9171997 0.72873664 -0.48106593 1.2762407 2.917933 -0.83567065 -0.3642158 1.4308391 -1.9639082 0.47434902 -1.9479247 1.3436244 -0.48021644 0.18350008 -0.72193295 -1.2958609 0.67166936 0.59003353 -4.3761992 0.2421881 0.00820253 -1.571033 0.7828702 1.0800908 0.54710007 0.4686153 -0.85484827 3.477909 2.6278934 -0.12420798 -1.8110051 -1.9806267 1.1988856 -0.8738495 2.3328397 -0.33844963 1.1264347 1.4700496 1.6797173 -1.098756 -0.2545021 1.4582884 -0.03696534 -0.46771044 2.9571466 -0.8547199 1.4527948 1.394856 -1.9719195 -0.04386407 -0.086281896 -0.20819189 3.0143232 -0.15412962 -1.6553216 2.0544803 0.12925552 -0.34903088 0.9118951 -1.6037444 0.41811743 -1.63378 0.21435356 -0.2165211 0.72007334 -0.3274831 0.9992692 0.4472509 -0.67738074 0.3909508 -2.2420073 0.90377814 1.1085925 -1.0566312 1.0411261 0.20990479 -2.259733 -0.08885012 2.1318896 1.627875 1.1264317 0.030092642 -0.42291972 0.7314896 2.7504272 2.9775586 -0.2570524 -1.4738922 -0.041059062 3.1197486 -1.3566988 0.22078195 0.56521493 1.1664515 -0.1118188 0.95220256 0.74450606 0.6839314 1.648436 2.7146688 1.1107234 1.1252093 -0.67825234 -1.4020607 1.8736451 0.7376232 -0.45849848 -0.47255534 -1.1068877 -3.1914032 2.2195435 2.8061242 0.31131554 1.2385904 -0.244984 0.42104906 1.0889987 2.371695 -1.9406562 0.041174345 -0.46025726 0.11569421 1.3159616 -0.46993774 -0.04576814 -1.53276 -1.5245556 -0.5414114 -1.322543 -0.29692137 -1.919759 0.84004694 -0.86206263 -1.9475592 0.5001984 0.90772337 0.48376095 0.3516913 -0.08610062 2.0748153 -0.18762887 0.7700016 0.5366758 0.09081991 1.345377 -0.11370118 -1.0151696 -0.8738664 0.4739963 -0.7053483 -0.13863868 0.040381372 -0.39684665 0.7671801 3.0075223 -0.54306126 -0.9782524 -0.18371247 0.39089805 1.4027989 0.9279483 -0.10316989 -1.6370275 -0.8466103 0.32604524 -0.71593213 0.1418695 -1.2883288 1.3096445 -0.7835302 0.32343242 0.5119973 0.29492146 -1.2836423 0.23876932 0.9825283 1.0453379 1.7438194 0.8365232 -1.343428 0.56238437 2.9151323 2.4301605 -0.08894899 0.879208 -0.3388737 1.9691422 -1.0914134 -1.6687912 -0.8243315 -1.2125965 1.6272186 4.148237 -1.6959248 1.9661008 -0.26784015 2.4760158 1.1144973 3.8377576 -0.70785856 2.2872713 -0.8409852 -0.08260696 -1.4879013 -0.9525503 0.61797404 1.8602477 1.1373553	Ethanesulfonate is an alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl. It is a conjugate base of an ethanesulfonic acid.
10476759	5.0582514 13.082363 -3.7466729 -0.917208 0.9818065 -9.1366825 -12.194333 5.5133333 4.5422263 6.4187355 7.788934 -10.07108 -6.2011175 15.330353 2.7058902 -2.1607199 5.965298 0.012956827 -15.224506 5.495421 -6.9740577 -2.907679 -18.573423 -3.686575 -8.22128 1.7385131 -2.576224 8.2187 2.967818 -5.2185564 6.420763 0.49666744 4.052387 8.823551 14.49554 -3.3658895 2.1960144 5.0432982 2.357844 -8.930739 -8.792493 0.118608385 2.6818767 0.7689369 -6.001275 -0.7857836 5.4050326 -2.4857154 -2.9728715 5.11656 9.458673 -4.5165544 4.6333528 4.1179314 3.6053352 0.4592085 -2.574624 0.9649574 -7.0304136 -3.0553753 5.244374 -6.000519 -0.14804731 8.367544 -4.1768193 -1.7882345 1.7597111 5.5092864 0.014303796 -1.351596 0.28970996 -1.5081916 -3.6735573 -1.685102 1.1735826 1.8896793 -4.931861 10.22878 6.215615 3.8246782 -6.1927614 -7.997018 2.7108061 8.353436 -1.4027623 -3.7886539 6.455378 -1.3561083 8.923622 -8.766829 -0.7854782 -5.1174655 -0.087308556 -2.4683414 -8.455485 1.8114523 0.73361236 -4.06843 -1.7805293 -0.6185805 3.8372684 -3.446963 -12.415399 -0.2724311 8.938344 3.198095 2.8642983 1.7562768 -0.4570088 4.8951244 -4.761931 1.3160821 2.0152516 -3.7744393 17.072914 -7.153101 -2.834991 1.2207873 15.274557 9.174783 6.290626 0.15391822 -14.182825 -1.4196091 9.712143 -10.348025 16.888111 5.142273 -3.882666 7.9688187 -1.3199774 4.9268003 -14.008069 10.129032 19.097063 1.9129555 7.6354065 -1.1341807 9.363955 11.168291 4.8063393 -4.5325503 8.058315 9.578321 7.363126 1.5258756 -6.769294 16.095726 -12.49742 -0.91935426 5.868982 1.3077133 -10.676371 -0.76067144 -1.2057183 -1.1514212 9.727982 5.8983083 6.6050315 -5.411612 -5.256728 -2.8906984 -13.429306 -3.3047843 1.6540365 -10.043822 19.33262 6.053483 -4.2749763 -3.9599211 -0.94103014 -3.2624147 9.371292 -7.608842 0.83014417 0.4036174 1.7517014 0.5208522 1.3140557 6.0335565 -3.3934712 -0.43970993 -3.1265018 -1.716847 7.1297655 -2.1242309 2.9421256 -4.088203 1.759113 -3.1451056 12.001818 -1.7082266 -1.0492154 0.8694094 -6.991887 3.377561 -3.0704272 -5.6506805 2.8409739 0.05159557 7.1541157 -1.2009228 3.1849256 9.934218 6.497099 3.2914722 3.878993 -6.3565865 4.7520947 6.6283126 2.799851 1.3061231 -0.59861314 5.0150447 1.9148791 6.3512855 5.5195494 1.2306132 -1.9771951 -2.8641934 3.9542775 -17.97074 -4.9044056 -1.0219818 -4.061371 -7.5640903 -2.5586455 -9.620106 1.5637044 -2.2875085 -4.765492 0.4777323 3.0526667 4.706327 0.82011694 2.55519 4.0797753 2.074127 -1.5379611 -3.5959282 1.1200545 -12.904385 -11.393976 0.5012068 0.57379526 -1.150986 5.6306434 -1.610759 -5.3556323 -4.482668 11.495723 4.4662437 7.6221704 5.130091 1.272319 8.058424 3.0055943 -13.339189 -5.5414705 -6.786849 -7.2758503 -0.9810666 -2.809258 5.236068 -5.0277343 -4.4158 -1.3491304 0.3538793 6.2623754 5.356672 1.0132723 2.4005036 3.2133746 2.8519106 16.649603 -1.1694872 3.6587884 -2.4777699 -6.0677996 1.374739 -2.6518924 -6.3489776 -1.9456316 2.4126396 3.5400972 -9.268345 -7.3126802 -7.9157014 2.8577342 -2.7254198 2.8001742 -2.1613634 11.121843 -4.150322 2.2659254 -9.954677 0.63769466 -2.3786342 -1.0635424 1.3718758	8-PIP-cAMP is a cyclic adenyl ribonucleotide that is cAMP (cyclic adenosine 3',5'-phosphate) in which the hydrogen at position 8 has been replaced by a piperidin-1-yl group. A selective cAMP-dependent protein kinase A (PKA) activator and cAMP analogue with high selectivity for site A of PKA type I and for site B of PKA type II. It has a role as an antineoplastic agent and a protein kinase A agonist. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a tertiary amino compound and a member of piperidines. It derives from a 3',5'-cyclic AMP.
91828289	7.163962 22.275993 5.009482 -9.246875 7.591429 -25.553913 -4.3336453 17.336454 2.4587033 15.392742 17.702765 -17.042477 0.57486004 7.8905053 5.4181867 -10.045347 8.175586 2.8294399 -37.257687 13.586687 -20.558393 -18.373688 -18.341578 -22.044655 -17.441217 10.724379 4.457739 22.392282 -9.958181 -16.449587 0.35929352 -2.2933052 3.190637 18.495626 23.43146 10.671148 1.8783693 25.127686 -0.63281584 6.266797 -12.3821335 -4.106833 -5.471159 -8.98864 -24.012676 0.68640715 6.1798487 1.8728974 -2.7432501 12.628472 23.133621 1.7737226 15.482646 14.0835495 19.676113 -9.19106 2.677775 -1.2864275 -7.442441 -15.1517515 3.8995357 -17.481325 11.21405 23.305498 -1.773992 -0.70382434 5.1726456 0.80631316 7.605179 1.5508139 1.1331263 6.2672987 -22.959719 11.750165 -1.3086007 3.7748911 -18.07233 12.945565 6.9256763 6.595092 -11.282683 -9.386745 0.048488207 13.436721 2.5196998 -2.5302885 13.265439 7.202101 22.161177 -14.387694 -2.9395213 1.5978581 11.675911 2.5140963 -5.935514 -1.6094364 14.797944 -2.3920856 9.040674 6.733043 12.475487 11.111482 -14.480181 -1.9381257 -5.4986486 1.1445873 2.5083022 0.7073687 10.00944 26.027916 -19.963432 -1.0965687 -16.79878 -4.2092056 13.233687 -2.831542 -4.7137823 4.558665 16.281986 18.615686 23.56642 0.6167086 -26.25789 -0.2672489 13.882481 -30.054983 31.607767 20.609596 -4.3829274 24.801764 18.991539 -3.4551933 -19.450596 20.843803 30.380945 -1.7687409 10.139832 1.6966144 33.34493 17.014042 -4.825459 -4.4722342 5.3588324 18.822403 32.046875 -30.722994 -9.831668 31.312073 -28.927822 4.3942933 16.755716 -0.30052617 -27.785118 6.0328097 -10.280533 7.5649405 21.70634 25.847702 31.789886 -12.897445 -19.76598 3.063207 -24.749386 -13.139512 13.017276 -10.009379 31.811398 17.150879 -17.71799 1.6908664 8.781587 15.957318 11.513262 -5.3695345 0.27406278 -6.0898123 31.050467 11.137461 -8.3837 -9.492544 1.9965019 -1.5842386 -8.659633 -1.2300973 19.68963 4.358415 -3.079778 -4.760846 5.3806067 2.8470547 15.985123 18.258104 2.1317706 -5.7281137 -4.3908963 9.301268 3.8871238 0.06619793 0.592834 -0.69011676 -10.520697 -10.293121 14.063913 16.70264 3.8613243 -0.8935656 2.5914686 -4.317611 12.158013 12.599167 1.7288877 5.2415614 3.7555947 -2.347763 2.285398 10.462218 -8.429368 6.6529436 17.174269 -3.8110857 -5.7874 -4.464294 -11.024468 10.909627 -26.009148 -8.165617 -9.190321 1.455537 -1.5550689 1.77697 0.43103683 12.959109 -9.22823 -7.665728 -0.44666013 2.3236976 23.623085 -4.282337 -6.210566 -5.8497863 4.539447 -1.3871768 0.24688816 -6.200691 12.733737 0.29621193 2.26773 -10.103539 -6.0951843 4.392833 17.764729 7.0784173 4.4846287 2.1710775 -0.98164445 5.961781 8.527162 -24.01397 -9.817836 -5.658556 -2.0696006 -12.28979 -6.0350275 -4.7187257 9.025312 -3.5465572 9.957324 -0.9620839 13.1351595 -8.096045 -3.3016083 3.5959105 13.093863 -1.206419 20.901758 12.77297 -5.5222707 -14.301364 4.426988 -0.76257634 -1.8865314 -5.413803 -9.7507715 -0.36906394 16.736979 -6.732585 0.7606374 -7.9252543 12.960574 -1.0412903 17.772463 -3.0608854 17.659504 -5.674613 4.915844 -19.637175 1.049663 8.592871 8.144496 9.48485	(7Z)-hexadecenoyl-CoA is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z)-hexadecenoic acid. It derives from a (Z)-hexadec-7-enoic acid. It is a conjugate acid of a (7Z)-hexadecenoyl-CoA(4-).
118987344	1.7916384 4.48026 0.0015599355 -2.9311368 -2.560954 -3.0404103 -0.87269044 -0.61459947 0.5530659 1.3021032 4.126846 -2.4633543 0.106319346 4.8293085 0.6217022 -0.24380182 5.471017 0.9679094 -6.484169 2.2899816 0.4189189 -5.175967 -2.7496634 -0.30203727 -1.0715526 -0.99182516 0.55116206 3.9168472 -1.2001781 -0.4074914 0.33113652 -1.1900637 0.8938852 2.4883456 2.7948172 1.593457 -1.0439241 2.7602177 -1.4542656 -0.30841282 -2.037451 -0.057471767 2.407952 -3.535484 -0.34735987 0.49543348 1.1152028 -0.6977897 -1.1363418 1.9008896 2.699475 -0.59719265 0.22799906 1.5470595 -1.2309215 4.403973 -2.4792068 1.6907302 -1.1412451 -1.1059004 0.7787111 -1.7828274 -1.905629 3.8059864 -0.87698996 -1.3487872 1.3960338 3.5176868 -2.1845732 1.2402104 0.4718094 0.5696606 -1.7929453 -0.15097758 1.7081676 -1.6599746 -0.59479135 5.410825 2.915039 3.5394583 -0.9772438 -2.1370382 -1.1427616 2.3808806 0.62238747 -2.0823588 0.56273437 -1.5389857 5.8022304 -3.1479247 1.2944101 -0.4814887 -2.280466 -0.010087222 -1.9055616 2.9462829 0.28351048 1.7702879 -2.5864668 1.1319493 2.4252234 -4.58835 -5.3921704 -0.854888 3.3067417 1.0438756 -1.1923628 -1.1281674 -0.5114953 1.1093876 -2.654741 0.6674035 1.6719327 -0.79402846 5.179809 -1.7838503 -1.0317122 -2.7613897 0.86825377 3.7780607 0.6740153 1.0087132 -4.127159 -0.52925426 3.2175908 -3.8568695 2.3452768 1.4996231 -0.79524463 2.9355826 0.14365971 0.07084121 -4.589972 -0.73523223 7.5987954 2.9971473 2.1675963 0.8905248 5.1060205 5.096798 -2.2666063 -0.43188557 -1.0463787 1.9863539 1.9447111 -3.2684991 -4.8184915 1.9629204 -1.9034616 -0.5534459 1.5958507 0.69013387 -6.5579143 1.105535 -1.4814162 1.2482865 3.7738118 1.66625 0.022804707 -2.5550761 -1.241295 1.2169929 -2.241343 -1.5643014 -0.025896072 -0.71019113 6.7270503 1.203008 -1.797169 -2.8081086 -0.87863153 3.149594 2.4131591 -2.6740425 -1.5913506 -0.102936134 2.2004209 1.6369003 -1.7408963 2.5702527 -1.6494433 -1.486033 -6.35038 -0.17141366 1.6113205 -0.9607399 -2.3424935 2.4571574 -0.5639598 0.09292731 2.4440625 3.1024299 1.4873519 -1.6328764 -1.4954327 1.0176642 4.595565 -1.013144 0.1835952 0.6505363 1.0709224 -2.7366428 1.7903024 3.3528664 1.8052641 0.27160233 1.1685758 -0.37740272 2.5313606 2.6323004 0.9150986 1.9329724 -0.88694644 -3.2418616 2.0486455 -0.8478174 -0.36514112 0.13250738 0.8253317 1.3980076 0.45057735 -2.0750878 0.07170749 1.2164044 -1.7345026 -2.7679636 1.0781673 -0.6506577 0.6907408 -1.1613591 1.3709552 0.25040978 1.2616177 -0.42022038 -1.2403517 0.21201503 -0.7113511 0.051512703 -1.4670027 -3.8649888 -0.8920643 -2.7156324 -4.282544 0.4544536 0.6160245 -1.893241 -1.0636127 1.2444282 0.28292564 -0.3410132 2.0523686 1.4771347 -1.3944677 1.3241279 -0.10221578 -0.55190325 1.8189657 -2.4725168 1.6732526 -0.009368371 -2.7995512 -3.9090548 -1.861711 1.2103491 -1.900414 -1.342999 2.7383916 0.5155843 1.3004005 -1.2507508 2.4400423 0.020717114 -1.4519457 6.1334486 1.7894862 1.9302056 0.6593377 2.1537356 -0.5519367 -1.5387704 -5.66294 -2.7355673 -2.7123811 1.1162277 2.455642 -3.6310403 -1.9426134 0.78110415 5.4977665 1.9069942 0.98324627 -1.9367505 6.1875587 1.4721082 -1.0243862 -5.418073 2.2023256 -2.2661793 3.022032 3.2819862	(S)-demethyl-4-deoxygadusol is a member of the class of cyclohexenones that is 5-(hydroxymethyl)cyclohex-2-en-1-one carrying three additional hydroxy substituents at positions 2, 3 and 5. It is a tetrol, a member of cyclohexenones and an enone. It is a conjugate acid of a (S)-demethyl-4-deoxygadusol(1-).
198737	-2.114744 7.70173 -9.6531925 -1.2731575 2.0822263 -8.025077 -9.147848 4.7663436 -10.8188095 11.824429 8.710695 -9.745678 1.7172574 9.844249 11.645686 -4.4468255 2.0674794 -0.5291482 -14.197656 4.9077063 -6.4952903 -4.484072 -1.1193805 -4.7375035 4.015712 1.3670098 -3.1266325 7.7761493 2.700715 -14.494444 0.92640245 -0.3649182 -0.68504286 6.925459 3.6347675 4.086517 -0.051391795 6.920636 1.2256397 -3.374352 -2.6893475 4.366509 5.4092975 -9.132373 -0.87147737 -1.5123174 8.421377 -7.7258983 -3.149819 4.9685316 10.089901 -4.4370837 8.937288 2.717759 -0.03984405 -1.2462323 -3.1718652 -8.799355 -6.035907 -0.22339594 2.6969612 0.51182497 -0.77718943 1.4670744 -5.3977976 4.391812 0.61961716 -1.9900947 -3.8445072 0.43090758 -1.1757987 0.64254785 -5.277164 3.143664 -1.8663831 -2.5914176 -2.2904751 3.3032665 8.95117 6.72552 3.5234773 -4.1065645 -0.61437947 0.72287005 2.0932467 -2.0867558 4.825742 -2.126995 4.796621 -1.362452 0.73480916 -5.199899 -0.84274113 -1.4778157 3.2325706 1.9435447 -1.4924754 -2.5455284 -5.197791 -3.6685662 -7.762538 -7.1560974 -3.8617232 -1.0300947 5.5285516 2.4354224 0.35911167 -7.4975257 -0.51754105 2.5414104 -9.176997 -3.3634324 -8.491201 -4.7549257 7.296589 -0.5618134 7.1747394 5.2673717 -3.8249803 6.9608464 4.153335 -3.914191 -2.354873 0.67087257 9.196112 -9.756268 6.361259 8.878115 0.38726735 5.19039 11.368984 0.7654116 -12.293392 2.906399 3.8849084 4.4011946 -1.8669738 -6.3307443 -0.81075186 3.0199163 -4.5184956 0.061475426 1.0941756 1.5038902 8.791873 -3.8403735 0.68548167 -1.2043353 -7.175059 1.8608102 10.327718 -11.606218 -13.126302 4.7349505 -4.0789957 -6.1415625 2.583404 -2.5082989 1.3801663 -8.010669 1.4916077 -2.223064 -7.067699 -0.4014342 8.80713 -3.5027468 10.854834 8.333049 -5.8458424 -0.67784727 2.175737 0.06797844 7.1303744 4.327306 7.195175 -5.941992 5.3198504 -0.11389772 -9.808728 1.5186244 10.0859165 2.3406968 -7.22084 -4.238308 4.3322887 -0.9211184 -12.709163 7.471751 -4.4416456 0.0064448453 9.21377 -2.6357317 -0.6419323 0.84380186 -4.2215567 -4.548201 7.226916 1.981278 -0.14523725 3.3863058 3.5356982 -14.669401 -0.73112804 -0.26933658 3.3160985 3.249985 3.013098 -3.5386093 5.0438585 2.8612812 -5.0237775 14.084621 7.2616715 0.16085227 9.033322 2.606643 -2.419356 7.6861196 -1.2790531 -5.408885 2.561089 -13.253605 -8.351277 -3.7612052 -5.612542 1.0449345 7.4468184 -2.8916283 4.398693 -2.7674468 5.353562 13.321 1.5954212 -4.318421 -1.7822943 3.8754303 -5.864044 -1.6960723 1.20973 -5.985407 -0.98854405 -3.6878629 -3.8611603 2.0315974 -10.163376 -2.8587997 5.825586 1.1865143 -8.061871 2.7111757 4.134447 5.973306 6.770518 4.7201977 -2.027172 1.4484407 4.6596904 -1.9575934 0.2892391 -9.073286 -0.40089494 -0.42455918 -7.428543 4.5237417 -8.719328 0.71417654 -0.6689226 -0.8224641 1.1775966 9.779174 -0.7804376 -2.1594167 -0.4901544 7.4970846 11.479997 -9.821556 3.0087123 9.8425255 4.023793 -3.3165064 -9.297986 -8.286689 -1.5189817 11.786394 2.9245584 -2.6729808 6.1777153 -1.0474501 4.1896048 2.163631 -1.4907101 1.9107589 6.933746 -2.7903981 1.5071524 -5.996137 6.6821523 3.9875162 2.6251597 5.1556497	Methyl violet 2B free base is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-(dimethylamino)phenyl groups. The hydrochloride salt is the histological dye 'Methyl violet 2B'. It has a role as an antineoplastic agent, an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, a fluorochrome and a histological dye. It is an imine, a substituted aniline and a tertiary amino compound. It is a conjugate base of a Methyl violet 2B(1+).
24083	0.08675811 -0.0053489357 -0.074020416 -0.09181398 -0.2343258 -3.2776413 -0.82692254 1.4881063 0.48084196 1.7762719 3.358768 -1.8228137 -1.5079832 0.9993324 1.6110687 -2.8170025 -1.1928122 -0.7041542 -3.041388 1.1643155 -3.4608974 -1.28504 -0.71752316 -0.68125415 -0.28973928 -0.91905874 0.07501994 0.2843081 -2.9198496 -0.19964157 -2.0082166 -1.2536452 -0.41156483 1.9164559 0.24505453 1.0062951 -1.1305732 1.3526107 -0.9747914 -0.19321744 -0.50919706 -0.8924254 0.7954951 1.480836 -1.0837339 1.0776708 2.6318789 -1.563305 -2.6038043 0.9838593 1.6563236 0.43116933 2.596049 2.149805 -0.4560014 1.969744 -1.7538207 0.25499976 -1.6069896 -0.9232806 2.0827274 0.04444206 -0.58650655 -1.4865698 -1.7319732 0.50004923 1.2920618 1.1436867 0.54598033 -0.19243817 1.1622981 -1.4449064 -0.62965494 -0.8449048 -1.4486163 -2.065247 -1.8595381 1.3392439 2.7888668 2.1924229 0.87104386 -2.0533025 -1.9774858 0.30484813 -0.2747136 -0.6918574 -1.8385552 2.3396907 1.261451 1.336911 0.086008444 0.1623316 -2.7800224 0.74947065 -1.0489371 1.1561172 4.0482225 -1.1889007 -0.7472302 1.4094965 -1.7260631 0.37356254 -2.1705058 1.0097115 -0.10267394 -0.5672516 -0.9327425 -1.5881933 1.4117564 -0.11969429 -4.822483 0.5652918 1.3848076 -0.86662567 1.758816 1.3257644 0.36258054 -0.9913761 -0.84885776 2.9618335 3.0033634 -0.8079694 -2.622216 -2.765851 0.80552447 -0.2089737 2.0057828 -0.89924157 0.8738971 0.963256 0.27806124 -1.0627744 0.2228644 0.75307095 -0.15121704 -0.16649124 3.874415 -1.6144027 0.9269729 0.8264126 -1.7397923 -0.17942418 -0.06566928 -0.18770878 3.1542494 0.8584027 -1.1805973 2.199172 1.0910757 -0.78914 1.3611825 -1.7519977 0.5337139 -2.4325666 0.41913587 0.5043516 1.085824 -0.94802773 -0.1263769 1.2282304 0.061912715 0.45265564 -2.1321242 1.7012537 0.82917506 -1.9402468 1.0167102 -0.35058495 -2.0728252 -0.44792867 2.4494898 1.1496465 1.4473302 -0.4067808 0.06959415 0.6503939 2.6630101 3.2069542 1.1036499 -0.63507485 -0.40310857 3.133524 -1.1365854 -0.31890237 -0.19189289 0.67965853 -0.04543491 1.282486 1.4556905 0.42976993 2.0186386 3.0410125 1.3333147 1.61152 -2.2777557 -1.4001851 2.412919 0.20494038 -1.0776095 -0.60474956 -1.9765459 -3.6053228 3.1606317 3.490404 0.40283343 1.0201725 0.0022361223 0.8322693 1.7484542 3.0086844 -2.3467565 0.21978487 -1.3594955 0.8234114 1.0497465 -0.9803609 0.520296 -1.1679151 -1.4376671 -0.113306895 -1.1402622 -1.071638 -1.7535019 0.9003324 0.006379351 -2.9165165 1.3853452 0.5546309 1.088493 -0.084588885 0.00173584 2.6870086 0.0053552464 1.7646823 0.36890516 -0.33035475 1.0161674 -0.28179097 -0.6054149 -0.7004093 1.3717208 -1.5023693 -1.0125685 -0.07538525 -0.18925828 0.8430314 2.7348373 -0.08245897 -0.6402985 -0.27425146 -0.26497704 1.5619247 1.1752899 0.26874098 -2.1032858 -0.19761363 0.083105564 -1.4129918 1.1723762 -0.71247935 1.234638 -0.81401145 1.413006 1.1414884 -0.2372724 -1.4836029 -0.40350598 1.803199 0.4559505 2.1483245 1.2163966 -0.47295815 1.2601748 3.9096713 3.0295243 -0.26440385 2.3201854 -0.78221846 1.0432324 -0.9786611 -1.3492748 -1.36303 -2.3956552 1.3655607 4.2749233 -2.8114185 1.9384632 -0.530329 2.2986689 0.9056159 4.5574136 -1.2543609 2.3351376 -1.052669 -0.27402088 -1.2737463 -1.4844215 0.85459554 3.1146817 0.47559828	Magnesium sulfate is a magnesium salt having sulfate as the counterion. It has a role as an anticonvulsant, a cardiovascular drug, a calcium channel blocker, an anaesthetic, a tocolytic agent, an anti-arrhythmia drug, an analgesic and a fertilizer. It is a magnesium salt and a metal sulfate.
9987638	7.5360036 9.659984 1.5471649 -5.5986753 -10.712241 -16.464455 -5.005452 -1.4363902 8.161581 12.051475 12.493201 -11.507646 -5.1844325 17.843534 5.28117 -2.775708 18.624643 -7.282946 -27.008852 10.262746 -9.099182 -20.432789 -12.674685 -4.848313 -19.30884 1.6381408 3.029499 25.643864 -1.7574544 -11.441967 5.293293 0.22887269 -3.216515 14.7955 23.280794 0.741004 -2.9489987 10.648471 -4.8274703 -0.18825531 -11.344717 8.80945 11.827843 -7.8639154 -6.803544 -4.234265 2.0654767 3.4800906 -1.7382954 17.465078 13.634315 -7.883492 10.4107895 2.3668926 12.617732 11.402461 -1.296877 12.513038 -5.527752 -5.022549 11.030935 -15.763688 -0.10558783 23.599525 -8.686519 -3.2464051 9.9723835 4.6065607 5.3459983 -7.437796 -7.603411 7.511366 -17.686466 3.483683 4.0201926 -5.2985334 -14.091573 19.56886 5.4066896 9.739449 -11.087966 -4.122357 -3.051804 13.800054 6.7083015 -11.191365 9.0101 -3.4855535 22.528524 -6.5656343 2.927489 -4.921438 -3.7460265 5.407942 -1.921183 7.490358 7.238177 7.76688 -4.383602 -4.7950997 8.490462 -10.81682 -13.07451 -0.04602559 8.405882 7.9570594 -10.477425 -10.595007 -3.7025006 16.317127 -13.80701 4.005082 -0.04669158 -3.8985312 14.633341 -9.148757 -3.7786126 3.174866 12.540309 14.459629 7.4461308 6.514262 -8.428374 -3.3359141 10.870917 -27.17027 22.166706 12.003732 -9.2569895 16.45434 5.1157703 1.8925891 -18.86949 11.897377 20.80704 5.4286103 5.529774 5.7984643 22.790873 14.85719 -14.017748 -1.8494136 0.79306394 7.733713 15.803969 -19.415222 -12.815277 14.647886 -12.170214 0.060856108 -3.399082 -0.7655651 -16.495346 8.175359 7.432429 2.765335 11.5548315 13.576729 21.781662 -8.421383 -17.912561 4.3034196 -9.86288 -9.027404 -11.718335 0.36839163 29.183125 10.641179 -16.273083 -3.3294013 7.8549833 20.093887 3.2777846 2.7699053 -6.686897 -4.7337637 9.170104 19.853542 -8.389561 -3.6375337 -7.790687 6.0077415 -15.671443 1.9689502 6.100503 -0.87003773 -5.2167277 -0.7936415 5.7881103 4.2091146 11.05203 10.925977 7.2861423 -6.8459516 11.36098 4.598141 10.727837 -0.77214396 3.6459239 6.9274774 2.5698397 4.8329396 8.972071 16.695913 6.3938017 5.0848775 5.4328427 1.2699133 6.5032973 10.582757 4.350308 -5.948909 -12.264949 -10.455438 -1.1675624 9.905603 -1.5860683 -2.6118762 7.4579024 3.1288338 5.334796 -6.465702 -6.7464786 5.3289404 -5.974144 -13.653164 -10.136716 7.6086984 2.9497888 13.652355 3.0763876 6.035236 3.71247 -3.500536 4.1220417 4.236887 11.538248 -0.9248369 -11.9240675 -16.026558 -7.3064632 3.3904753 -3.401509 0.29276943 -0.8796566 1.0011002 -2.8655803 1.5595635 -8.411322 -6.6107807 4.814716 5.2908564 -3.8719454 5.2672615 1.4605314 12.94883 3.3587937 -11.362537 -0.30935612 5.374566 -10.655564 -0.26385295 -5.8808484 -1.8572029 -2.9421358 -4.808045 5.146085 2.1225665 12.327839 -5.3633866 1.3691714 -6.4011183 -4.3526053 11.674516 18.6609 5.086275 -5.24244 -2.3319545 1.5791508 -3.105909 -14.570097 -4.765129 -3.8256242 2.853789 7.904701 -10.207472 -15.296613 -4.489053 18.39505 7.6689982 12.324134 -3.4127479 28.368902 -2.8790073 -4.4169855 -26.517399 -2.0205262 -2.600727 6.158405 9.814932	Cumingianoside C is a triterpenoid saponin that is 25-methoxy-13,30-cyclodammarane-3,7,23,24-tetrol esterified to the coressponding acetate ester at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a monosaccharide derivative, a beta-D-glucoside, a pentacyclic triterpenoid, a triterpenoid saponin, an ether and a secondary alcohol.
70680381	8.24769 20.895124 6.095725 -11.991247 7.011997 -26.934566 -4.423078 18.704403 2.8884082 14.113553 17.83732 -19.762936 -2.9810221 6.2014484 4.215419 -12.351545 2.4102316 0.31816992 -34.58962 11.719095 -25.797516 -20.492414 -18.737246 -22.925491 -18.268303 10.799892 5.0031376 21.832872 -11.15428 -17.366 0.08055204 -5.4014735 0.13185115 18.630743 22.639626 11.427352 0.5823796 24.945375 -3.5049417 9.046646 -14.859579 -5.1033607 -4.573434 -9.002787 -23.290316 0.37601715 7.0022426 1.5649686 -3.6990018 12.113267 25.6623 0.8701016 16.148895 12.462343 20.77311 -9.414981 5.320274 -2.3623507 -9.097439 -14.138653 4.52455 -18.78815 11.427032 19.661146 -0.04947637 -0.23620081 8.835134 1.5435948 5.690175 0.67512304 -0.0073774755 8.125575 -22.574535 10.197126 -4.141503 2.3628192 -18.972162 10.253589 7.1963086 8.05145 -12.989711 -10.995726 -1.6596658 10.690197 4.478881 -4.680265 15.46529 10.348418 23.01102 -10.549155 -4.062957 2.1485875 7.919499 1.8855603 -7.5724587 1.615735 14.165166 -1.159906 6.836878 7.892039 12.638824 11.037661 -12.97579 -2.654255 -6.5013795 -1.2116519 -0.3140034 0.01994285 8.76674 26.117239 -21.343674 -3.3552566 -16.72779 -2.5116267 16.010248 -1.0214571 -2.959129 2.477693 16.622704 18.01202 24.462765 0.23047839 -28.811758 -0.13793272 11.823572 -29.648216 32.081745 22.456846 -2.3548615 21.69555 20.464287 -4.1541533 -19.754425 19.945198 26.37079 -1.0276465 9.285972 1.8482996 33.82862 12.891968 -5.6130857 -6.4863024 3.321409 19.594862 32.067722 -30.406494 -6.2895303 30.588476 -25.651993 3.1472054 15.790745 0.38589436 -26.628603 4.051245 -7.5311537 5.532261 20.343952 25.463066 28.513403 -10.209302 -17.205103 3.9412193 -22.455868 -15.775688 12.186585 -11.52447 29.879375 15.470704 -20.049227 2.1718786 7.619302 17.730438 9.938097 -6.714181 -0.44167596 -8.712292 29.608322 13.609443 -7.1602173 -15.673879 3.2242558 0.05815512 -9.484832 -2.2028413 15.238157 3.3226492 -4.71959 -1.1129745 7.404416 6.4426546 16.19515 20.257666 -0.43069762 -3.895483 -8.023554 4.5482836 2.8876677 0.6105572 -0.25073916 -0.9938919 -12.603351 -11.028149 12.840977 19.84814 4.0216713 -0.70685387 3.882599 -2.894028 14.21043 13.789111 1.5250914 1.2301028 1.0287395 -0.7224814 -2.4939785 10.160962 -8.24338 7.013282 17.192848 -2.580405 -4.393299 -5.8260283 -10.623824 8.996022 -26.940351 -9.781921 -6.4705853 1.1467752 -3.698574 3.4511683 -1.36191 14.952148 -9.292224 -9.519891 4.316642 0.86924565 23.936317 -4.5684385 -3.6682925 -4.095774 6.2007155 -0.81002903 1.2410662 -9.101971 16.469769 1.4477304 3.2199626 -7.545854 -6.253661 1.8687266 17.37675 7.6417904 5.3770986 2.2933028 -3.2405922 6.338748 8.192531 -22.343758 -7.9267774 -4.3829675 0.20158137 -10.928707 -2.3727112 -4.9572854 10.436589 -2.6385055 5.957127 0.48611587 13.937265 -8.10712 -2.0802069 3.1264656 13.285764 0.7398331 24.468414 9.83735 -1.6872302 -15.107791 3.8707032 0.46089125 -1.6908606 -7.399469 -10.67124 0.002387043 19.049074 -6.7071996 -0.70820844 -7.1414948 10.978516 -2.6539414 21.250338 2.6779034 18.130602 -8.730713 4.1507893 -23.177462 -1.1989506 8.891869 7.791037 10.845765	3-hydroxyisoheptadecanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyisoheptadecanoyl-CoA. It is a long-chain fatty acyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyisoheptadecanoyl-CoA.
44140554	-1.917299 6.2162285 -6.179265 -3.260754 0.5784746 -15.823064 -9.255107 9.280851 -0.32170504 5.148578 11.547043 -13.567081 -3.6547492 10.715464 9.150898 -8.37772 3.3292842 0.14929792 -19.156317 6.7462363 -11.287345 -8.622369 -1.0333905 -9.189102 3.248775 -1.6865451 -1.455414 8.920598 -8.400178 -8.465635 -4.498769 -3.3689935 5.0182753 9.5630865 0.68253016 9.46676 -0.9397552 6.0538783 0.86882424 0.009459987 -3.7008157 1.9473749 1.9633285 -5.584808 -2.5095205 0.8704891 14.947652 -8.159456 -5.7861967 7.3609333 10.9934025 1.5723479 8.997577 11.106776 -2.625531 3.3816943 -9.261342 -7.5759144 -7.606957 -3.8353157 3.624762 -1.8410822 -2.9548123 -3.0286837 -8.416507 4.117094 4.472293 6.605344 -2.9196715 6.7541714 6.9983463 -3.690814 -4.0397243 -2.7223008 -7.030823 -7.314402 -10.252033 11.603598 17.411148 16.524422 2.8513122 -10.579692 -2.4874191 2.2933612 -0.5497486 -1.6914767 -5.01469 2.9624195 10.099444 -0.6639228 -2.1593652 -7.964301 -6.4074535 2.4822378 -0.17701395 3.3673234 9.504017 -5.2219553 -9.321722 3.325226 -6.1794806 -6.660993 -12.280442 0.0639136 6.3836045 -0.33991718 -0.77478987 -6.688391 4.6805153 -0.5039442 -13.254341 -0.39831516 -2.9775183 -4.04116 12.942633 -1.355103 5.853944 -0.1282216 1.6853024 16.088078 10.129293 -4.980381 -10.711277 -8.061989 11.593832 -5.8526535 11.9535 5.3206763 -1.6071172 5.526108 8.539914 0.7817541 -10.702546 6.1937294 11.704574 4.5655403 2.1395805 -9.748965 5.603007 12.121021 -6.2723536 -4.170796 -1.892293 4.8528175 17.977266 -5.5586615 -5.660546 7.149819 -7.5551734 -1.4839922 14.747844 -9.845378 -12.961913 -1.5387523 -2.1475303 0.47568795 10.122748 -1.2272112 -1.3340167 -7.084222 -1.1132582 -1.3454193 -8.159481 0.18070227 11.965574 -10.017045 15.239172 5.380792 -8.269103 -6.4031777 4.269538 0.7635445 12.434513 -2.684879 3.4391224 -0.19771534 11.110062 5.0185323 -2.8827355 0.6759941 8.713828 2.6671321 -9.1156435 -5.310147 3.0342057 1.830875 -9.439802 7.804759 2.524243 0.2537458 12.74503 2.2602427 2.3433049 3.9885974 -13.0782 -7.1419544 7.6485167 -1.017244 -3.7095735 -4.6114736 -3.8210576 -19.672134 5.5775013 10.253995 0.7849719 4.5684805 2.6823297 -3.4791362 11.99203 7.5442953 -8.049814 13.03296 0.8679495 5.430909 9.575036 1.1764847 -1.486564 3.5730426 -3.9218974 -4.86834 -0.05451802 -13.121388 -13.227687 -1.9963233 -8.3059635 -4.803143 11.93247 -3.8004708 7.178481 -5.887033 4.818188 19.14555 1.3554364 -0.50074136 -3.1995845 0.21220264 0.21947646 -0.19340229 0.806702 -2.9283004 3.2917407 -12.0797825 -9.42148 2.6541271 -1.7951858 -4.338396 14.357247 0.71173906 -6.944381 1.5666637 4.299417 9.758216 9.24467 -0.05760081 -9.771512 -0.17725608 6.164646 -7.9985614 4.9665785 -13.324233 2.8478012 -8.290708 -3.8026268 8.106901 -8.479253 -3.5147893 -1.2250856 5.8088956 2.4022727 9.623184 6.493094 -1.9079123 4.023276 21.247625 19.007223 -5.355325 8.502589 5.0966396 2.4194999 -2.4937425 -12.91373 -11.375745 -7.066435 11.226609 12.475241 -11.011573 8.796854 -0.74423784 10.558855 0.6401382 11.393975 -2.260827 12.030958 -5.8807297 2.4281025 -8.555738 1.4629599 2.6125536 8.229176 7.6360145	Alexa Fluor 480 is a fluorescent dye derived from a 3,6-diaminoxanthenium-4,5-disulphate. It has a role as a fluorochrome. It is a member of xanthenes and a lithium salt. It contains an Alexa Fluor 480(3-). It derives from a fluorescin.
2136	-1.3850746 5.4843955 -2.470527 -2.9333553 0.69179636 -7.376415 -5.034412 4.519308 -3.7148223 2.60005 2.7178917 -5.595075 0.6842262 3.2515795 2.700686 -2.650583 2.95539 0.74473864 -8.008182 3.167535 -3.901142 -1.9045238 -0.01362066 -6.818373 1.9333037 -0.9623207 -0.7421685 5.4470835 -2.1424973 -5.575259 -2.6595619 -2.2399292 3.6440973 3.0886347 -0.7433648 5.182298 2.7014654 3.28776 -0.06842484 2.9354093 -4.230364 2.8122406 2.1721106 -3.4218383 -4.9024315 -0.9971289 5.445576 -1.8080667 -2.37514 2.6696982 5.879991 0.7005353 2.911983 3.6032186 -1.8601068 -1.8303963 -2.2696815 -6.1328316 -3.9526496 -0.7735411 0.26341262 -0.46247774 0.6998871 1.0056294 -2.8212664 3.2870414 -0.9707038 0.7502039 -1.0594506 3.361001 0.94962525 3.6429923 -3.8223464 0.37362152 -1.6399482 -1.250495 -4.166851 3.615185 5.2597384 7.1081963 1.8843951 -4.627242 0.7533622 1.0139081 -2.181418 -1.8907638 0.8074187 -0.67696494 4.5726266 -0.6074582 -1.2820023 -4.2414827 0.31024697 2.4388974 0.16696513 0.9617884 0.670171 -1.6429176 -6.9817686 -1.6971956 -2.2480135 -2.5029879 -5.2750525 -3.1348345 2.336422 0.29723883 0.6378147 -4.087684 2.1344981 0.7811507 -1.2480985 -3.7850673 -5.110291 -2.1624699 4.990405 -2.5639215 5.8007665 2.4446588 0.4372877 5.4560995 1.0211127 -2.1765075 -5.0248604 -1.4480227 5.745838 -4.4193163 4.1502843 4.9470577 0.7083423 1.122365 6.6820817 0.7590504 -6.844719 2.9301138 5.0155683 2.2039294 -3.075776 -4.3122897 2.5852425 4.420433 -1.6365258 -0.47961706 -0.6339199 3.7309744 9.253593 -6.351 -1.4602367 2.0520163 -5.76269 2.4107003 8.560197 -5.2657714 -11.182482 1.1283822 -1.564086 0.63401824 4.818673 -0.1591782 2.3709838 -6.574395 -2.5997086 -1.5348796 -3.3463404 -3.05214 4.151579 -4.077663 10.125416 3.8580577 -3.2727852 -2.4869924 -0.6405055 -1.6305089 7.1867166 -0.14229158 3.7946663 -2.5579696 5.194032 0.4662709 -4.420846 -1.9602041 8.453916 -1.6202255 -4.540613 -2.0103855 4.8268857 1.4181309 -7.1548877 2.1763358 -0.9825306 0.6637014 7.6263237 -1.4325169 -0.05267472 -2.0779507 -6.5536704 -1.1214136 3.1077695 0.88016427 -0.7995544 -1.8639802 -2.5875936 -8.541364 1.1877772 3.0645986 0.25922683 0.49164915 2.6519654 -2.2843812 6.646975 3.4719522 -1.150464 7.6939836 2.1872902 1.25712 5.5821056 0.45147747 -3.9078872 1.8144581 1.3539964 -3.6760778 1.5479349 -5.0812526 -6.9426074 -0.17576067 -8.166298 1.2369933 4.498418 -1.5467144 0.2542339 -2.6106684 2.425702 8.080252 -0.2776663 -1.4255335 -2.0134156 1.0384538 -0.6318905 -0.6926037 0.91437185 -0.52138746 0.6185987 -3.5348034 -3.1552324 1.5668193 -1.6335046 -4.4358063 3.24431 0.73574066 -3.920704 2.9744034 3.5500243 5.2000647 1.8261878 -1.0757728 -4.117683 0.5353387 4.061031 -4.032382 1.0463915 -6.556022 -0.78428227 -3.9506783 -4.3814397 2.3828003 -4.982061 -1.4317367 -0.8750608 1.1211277 0.5995237 3.1225734 1.6361369 -0.10164672 3.2783027 7.9269156 7.9306417 -3.9389224 1.6775403 3.5359867 -2.0758057 -0.5747214 -6.177573 -5.6986957 -3.1037433 4.0372877 2.1640754 -3.4618583 5.4278107 -0.29209697 3.8004982 -2.2647636 4.4487863 0.18246613 4.9353395 -3.1171548 1.2337968 -3.8437161 2.2301946 1.0862451 1.6149439 4.5864215	Amfenac is an oxo monocarboxylic acid that is benzophenone in which one of the phenyl groups is substituted by an amino group and a carboxymethyl group at position 2 and 3, respectively. The corresponding carboxamide, nepafenac, is a prodrug of amfenac and is used for the treatment of pain and inflammation following cataract surgery. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor and a non-narcotic analgesic. It is an amino acid, an oxo monocarboxylic acid, a member of benzophenones, a substituted aniline and a primary amino compound. It is a conjugate acid of an amfenac(1-).
53477596	-1.5411794 8.493972 4.8908834 -1.5274884 2.5905194 -19.359648 0.3491397 0.708649 8.98049 5.827052 -0.42287827 -7.0627937 -8.095754 5.394297 4.1805873 -4.6948047 5.0643296 -8.026918 -22.982645 10.670419 -6.2285795 -12.990198 -11.197827 -8.577076 -8.678886 5.303559 2.8239703 8.559697 -0.447453 -7.341738 0.099516 -2.776799 2.8288093 10.698638 16.77665 0.25830293 -6.932765 12.174404 2.227425 2.6969962 -10.758009 0.89569664 -0.5958545 1.462576 -6.3469267 -0.5802273 -0.982886 6.651645 -1.5008675 19.428215 7.0140386 -2.4114127 9.669039 1.8579974 13.838093 -0.9351684 -2.196704 6.5336084 -2.7702239 -3.4128838 1.8796173 -8.997357 1.0367148 7.20627 -5.492212 -0.13385083 3.4428868 4.01288 -2.3642957 -5.6475453 1.262343 5.549436 -8.782114 3.793845 -0.54245985 -5.6893487 -14.057613 10.481359 -2.5054777 2.6821442 -8.252008 -7.0690703 -5.602215 3.6538415 5.608574 -1.7476538 7.047989 3.7381167 7.4105625 -3.8321083 -1.797017 1.421361 0.3345911 3.099779 -1.6559209 -6.472546 6.8238287 1.5139087 0.24473259 -1.3609498 8.280433 1.6917168 -11.20972 -0.12383064 6.06893 3.5541499 1.4704772 1.986633 2.061832 5.8924227 -6.42115 5.2956934 1.1660036 -1.8497918 11.913429 -8.7240715 -2.7831864 3.6181042 9.328057 9.320953 9.24999 3.714293 -11.788552 -2.4495597 4.5702033 -19.089693 15.96726 7.3679633 -10.359114 7.7913527 3.0816169 1.710029 -9.615287 15.581416 18.764282 4.375291 4.238671 -1.0585637 15.9608 12.768909 -7.7197847 0.61131555 3.9032307 5.6621466 22.346844 -8.043596 -8.291174 16.843967 -13.676275 3.1315403 9.4381 4.2171793 -8.573077 2.6964061 -2.3093657 6.224602 16.089617 10.941595 19.743855 -6.095975 -18.841728 1.1559274 -6.829372 -3.6421432 6.8022213 -3.0329015 26.009325 8.619802 -10.22868 1.5144213 5.6814313 10.044006 7.4524126 -2.9437919 -1.636772 -0.83450925 13.800758 11.175229 -4.6278787 -4.3161907 -7.899321 1.1164702 -9.545848 -0.7910874 3.0582173 -1.501423 1.725817 -8.181661 3.8348732 0.6398914 8.55822 7.1547303 1.1804715 4.790832 -2.41634 7.301483 1.6359531 2.9525251 3.5036798 1.3252866 -2.0823083 -2.8953927 5.138158 13.315963 3.4233377 -2.2813094 -2.319579 1.104858 0.021119753 7.5061884 0.50235313 -1.7839006 -6.006331 -6.172214 -2.2835977 7.3619714 -4.47589 0.4243404 6.332827 -5.2323647 -1.875187 -0.06412331 -1.9002767 9.198184 -8.544841 -7.533551 -9.016164 1.1474279 2.270851 4.3442416 1.1267676 2.9338777 -0.04798311 -0.028181642 -2.3512213 2.6296747 14.162738 -0.6146566 -11.125543 -4.968888 -1.1746138 -0.84237117 -0.45696735 -2.3796644 7.473752 0.6681528 2.7411542 -7.117845 -2.9613163 -1.1012523 5.7822027 1.9550643 -6.3891644 4.990307 6.8235974 8.332651 2.829896 -16.020437 -7.0859923 0.5791569 -4.9503217 -8.256286 1.1860412 -1.9790037 4.5524087 -3.4885957 8.44584 4.2738905 10.195095 -2.7263625 -2.239976 1.3087575 4.0501127 2.7074764 14.996192 14.465679 -1.5760379 -7.847243 5.844513 3.1133752 1.0082217 -4.1245623 0.570711 -1.598096 10.473874 -6.717968 -4.5289083 -3.574867 11.856168 2.571836 6.336176 -3.3588803 15.392246 -0.92707825 6.1213846 -13.742941 -0.103087164 -2.788317 7.8828735 5.0042076	Alpha-D-Galp-(1->4)-beta-D-Galp-O(CH2)2S(CH2)2CONH2 is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre. It is an aliphatic sulfide, a glycoside, a disaccharide derivative and a monocarboxylic acid amide.
5750	2.9619405 5.3754535 -0.45888412 -3.2806466 -1.3622253 -3.2354712 -6.9948435 0.79238826 -3.665528 2.8032978 5.500143 -3.9850743 -0.087862134 5.7045646 0.5828956 -1.1049887 6.199719 1.0130615 -3.9659512 4.034532 -2.7258027 1.1209604 -3.6160111 -3.1309323 -2.0147486 -1.9130602 -1.4546491 6.719966 -2.5033154 -4.652872 0.18881205 -0.95028377 -0.5801168 2.8874767 2.33575 -0.06938812 2.214715 3.6363556 -0.8094646 -0.31871742 -3.7769256 2.4858327 4.9099326 -2.9000762 -1.9090943 -1.5100219 2.9302247 -2.666143 -1.5680091 0.75472623 5.03841 -1.711718 -0.11134523 0.42892432 -2.891152 1.4879978 -1.6357005 -0.4621647 -4.6773124 -0.24468075 2.7391355 -2.3722777 -1.3268739 7.1462693 -0.4057516 1.6028466 -1.8931167 -0.38527325 0.7692297 2.366423 -2.6376662 0.48668155 -2.6352336 -0.040991716 0.8748997 -1.1874278 -0.3216594 8.128197 3.3541782 5.539738 -0.76830757 -2.286687 -0.31963956 4.37737 -0.11116422 -3.7960958 2.0259242 -1.9597958 9.332811 -2.5754154 0.8764568 -3.3208206 -2.4148161 2.0582528 -1.5445757 4.5254264 -2.7800186 0.13483223 -3.9243252 1.0116163 -1.4771222 -4.3645816 -3.4647834 -0.6509321 0.15742075 2.4696245 0.6585137 -5.9148154 -1.9704334 4.475014 -0.6018245 -1.4666606 -2.677174 -1.5005533 6.903729 -3.1495814 0.6623295 1.0774156 2.0811403 3.535935 -0.31033486 0.2722591 -3.3621347 0.38780022 6.7255077 -6.4597216 4.649631 4.5178246 3.120426 3.6945403 2.638349 0.026371393 -8.264509 4.4575 5.3793845 3.3489044 -0.39548334 -0.9133923 2.4847405 3.1465158 -2.729304 1.1856757 1.032229 2.0613751 5.4094186 -4.2701087 -3.760719 3.3874114 -2.5161707 2.1942976 2.5740623 -2.8155947 -5.897352 1.7979876 -0.9038153 -0.12989525 1.2045208 2.5534391 4.4518313 -4.065067 -2.903237 -1.2798393 -6.4937973 -2.5616393 -1.3249893 -2.0713823 9.465827 3.6756144 -4.035864 -2.0815248 0.50823015 1.2797157 3.454998 0.75352836 1.0860621 -2.2337744 2.9047976 2.7948825 -6.3719344 -0.25152513 3.6975458 1.1259291 -5.0788856 0.1616264 4.477895 0.5070165 -4.2796063 3.7706184 -2.2760694 1.4184046 6.349039 -0.31759948 1.5276085 -3.6040688 -1.6395392 -1.550003 4.193699 -0.3185699 0.22031344 1.9937775 1.8632213 -3.303629 0.5804206 2.6953244 2.4316964 2.3923447 3.8486316 -1.1856114 2.5334973 4.8948226 -0.46919313 1.4424709 0.07357623 -0.5026371 4.302199 1.2735097 -0.9884957 -2.1781063 -0.10563451 1.5336839 4.1789837 -5.688 -4.3196645 -3.8684306 -5.8482428 -1.6938593 1.3237444 -0.9705656 0.969794 0.47755128 1.462141 3.200856 2.5377374 -2.5348456 0.4813501 2.589573 -1.2333889 0.5798091 -1.0220942 -3.1916504 -0.33161497 -3.577496 -4.2731137 0.9214449 -4.2020063 -3.5494404 1.4930828 1.8983767 -4.7528396 0.30691174 3.0243115 4.3409944 3.7790732 -2.496985 -2.356374 1.7804278 2.490519 -2.946573 1.3820609 -5.2912674 -2.6225686 -0.28382206 -5.595283 0.724378 -3.1694145 -2.827955 -2.8057697 -0.25631037 2.116575 2.3760881 1.0874954 -2.357385 0.60427344 7.319914 7.767127 -2.9499083 -1.580005 2.0293415 -3.2586966 -2.4031465 -7.865754 -4.1638074 -5.2781353 4.3812776 1.7397268 -1.7247444 1.823967 -1.5393839 2.8330634 -0.0021066666 2.9043708 -0.072906524 8.211572 -1.1745074 0.91458166 -5.739927 0.053212248 -0.6918422 -0.024042785 4.7030516	Pethidine hydrochloride is the hydrochloride salt of pethidine. An analgesic used for the treatment of postoperative and labour pain. It has a role as a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an antispasmodic drug and an opioid analgesic. It contains a pethidine(1+).
151197	0.67339224 8.865219 1.6311653 -2.2449882 -2.0972543 -9.366879 -1.4712907 2.8829725 0.05765161 2.5847561 5.3199067 -5.5638022 -1.5171163 2.086073 -0.3052195 -0.13069843 0.5165691 -0.31259352 -10.613115 4.9572396 -5.8859034 -6.770651 -4.3708396 -4.2112556 -5.033978 2.425144 1.5057613 4.5427523 -2.5321627 -5.106483 -0.2808591 -2.2411094 -0.54962504 3.8899558 5.64502 4.7505746 -0.96442896 4.944749 -2.8273702 2.2348218 -4.2300315 0.37223727 -1.980346 -2.9588811 -4.4648895 2.145646 1.4350502 1.8742759 -2.1020153 3.4297576 5.8475738 0.9591634 2.162528 2.3390589 4.9892926 -0.51271164 1.1212088 2.0536869 -2.6879032 -3.452595 0.20767483 -5.4598365 4.842893 6.537559 -1.5684702 0.59413123 2.881986 0.049776286 0.41483802 1.7442776 1.2800184 5.291616 -4.7473693 1.991976 -1.7122035 0.070678055 -4.4952517 2.4831247 0.45541164 2.9698837 -2.6195908 -3.7863505 -0.38036454 1.3378886 0.76711255 -3.711821 5.44769 3.3577538 6.683712 -0.6663693 -0.8684403 -2.7582893 1.3900702 0.881236 0.25166902 3.7963407 3.483006 -0.3417918 -0.4721762 0.78194815 5.2033587 2.0771267 -5.2885017 -4.3802733 -0.6390866 -3.8484879 -2.8326564 3.5401514 1.0207529 3.1723595 -2.4539149 -4.2366414 -2.9334025 -0.13867489 4.397522 -1.5324264 -3.0037751 1.3583636 2.7770655 3.3477182 3.1713295 2.3488345 -8.891374 0.3819892 1.4348105 -3.3852096 5.955004 7.673463 -2.1301386 3.2858722 3.6088557 3.1054819 -5.684666 4.308071 8.068098 -1.3036333 1.7471998 -0.063182816 9.808617 1.4393868 -2.1241224 -0.63158655 -0.5630627 4.1905284 8.103088 -8.4934025 -1.3708448 5.5924807 -2.9927602 1.9218938 3.1852856 1.0159479 -7.9518933 0.61122733 1.0957015 3.2180023 6.7365837 6.1318316 6.5861607 -2.2429447 -4.999508 0.87730664 -4.147324 -3.1851432 1.5253202 -1.4023404 9.257033 -0.10353258 -3.378209 1.6924809 1.255347 5.9534974 3.6274877 -2.7219112 -3.2887669 -0.11045764 9.520215 6.359588 -1.1638367 -4.786844 -2.0614612 -1.1957834 -5.4281826 1.7461139 3.3015676 0.3952943 1.7684683 -0.6492356 2.8561492 1.382754 2.7550995 6.033069 2.302958 -2.3312526 0.47233516 3.2945561 3.7768574 1.2190847 -2.6447444 -1.5647823 -3.046291 0.6165597 4.7312546 2.9358835 4.2183614 0.5038491 -0.704035 1.1822268 3.2777772 3.3234396 4.2027154 -1.0602767 -0.92363685 0.3644515 -0.5410808 2.3255837 -3.008801 2.2638495 6.766143 -1.5240765 -2.8718848 0.4522909 -0.331098 3.9436476 -5.502109 -2.0082128 -2.9394069 3.0366812 -3.4218476 2.563733 0.9290777 3.1324675 -2.6306825 0.8004841 1.3433565 -3.6478465 3.073265 -1.4523686 -3.9044666 -3.1030107 -0.06669739 0.27643543 0.7335111 -1.663516 6.6500244 -0.14007129 -3.6622999 -1.2909595 -0.046986453 1.6223407 4.250029 1.5619491 -0.12089521 2.872597 0.37301236 -0.5275499 0.93150777 -4.4174895 -1.2369037 2.673555 0.8715729 -3.8699872 0.17157036 -1.2695259 2.0811884 -0.07748607 3.4443207 -0.86618304 3.2735884 -5.509398 1.2487874 1.0545205 -1.6735069 -2.908344 7.8127193 7.674148 -1.9406909 -6.6014338 0.4972364 1.0920013 1.0838847 -0.542135 -1.5341293 0.7042451 6.169598 -3.0988264 -1.1449354 0.45190948 4.5399146 1.2435511 3.5976312 -2.560293 5.879771 -5.515942 -0.5961957 -5.3205075 -3.300269 1.8798047 4.7934875 3.9061596	D-psicose 6-phosphate is a ketohexose monophosphate consisting of D-psicose having a phosphate group located at the 6-position. It derives from a D-psicose. It is a conjugate acid of a D-psicose 6-phosphate(2-).
5460095	2.230731 2.7175455 2.0206165 -2.9410596 -3.5754719 -4.8524346 -0.5400661 1.8745731 -2.5053272 3.085621 4.53554 -2.038818 1.9176679 -2.2882032 -0.5645706 -2.908836 0.75230885 0.72506505 -2.8873432 2.0135663 -2.4309285 -4.3518195 -1.8299729 -4.581414 -2.6667936 1.9418905 3.2405944 4.673172 -2.257919 -3.7809312 -2.9942064 -3.745322 0.021850515 2.162602 3.532875 2.5764446 0.18099546 2.9333184 0.95930004 6.0094185 -1.6165925 -0.6678759 0.7819777 -0.051996812 -2.1154919 2.2533453 0.2280461 -0.54629815 -3.0323386 -0.3230968 5.3415985 0.88957334 1.6025705 3.185216 2.5573587 0.16475275 0.13335477 -0.42018333 -0.36464506 -0.2764683 1.1686219 -1.2281406 -0.914471 1.4127061 -1.5652393 1.8639534 2.2630134 0.830768 2.5163043 -2.3783221 3.1822155 2.185808 -3.9168196 -1.4664582 -2.5573018 -1.7704844 -3.9955285 0.087616086 0.57082874 1.6230519 -2.6544611 -4.0043955 -0.8715513 1.5594051 2.0382102 -1.3965249 -2.8481085 1.9707875 0.40023935 -0.021480951 -0.089599855 1.5162222 0.8765547 2.449528 -2.3302145 0.6001681 1.5917318 -1.9222966 -2.660817 -0.5422705 2.585363 -1.4653652 -2.2983332 -2.2445004 -2.6782584 -0.5780198 -1.3430293 -2.1802657 1.1762522 2.6859264 -0.43425226 -0.74534667 -3.9851933 -0.5895407 2.1028397 0.5444322 0.115608975 1.6033336 1.998342 2.2676368 3.2776837 -2.3065948 0.17573205 -1.7661413 1.2493485 -3.7312598 3.9479373 4.3401995 -0.712607 1.5172817 2.4910347 -1.6331434 -3.9908109 1.9395801 2.165385 0.94868773 1.3475145 -1.1763912 5.8431015 1.1530057 1.1230434 -0.09023659 -0.45938975 3.543159 4.1070967 -5.7534676 -0.6584204 3.1248872 1.1101861 -0.1915366 -0.7863423 0.26376757 -2.7757084 -1.8457632 1.2744459 0.63864046 2.5004568 1.4578171 3.3539765 -0.83673424 -5.5911207 2.684757 0.5227512 -2.624521 1.4990841 -3.856448 2.9671838 3.525635 -3.4474733 1.1349915 -0.6171938 2.9760547 1.0543143 1.1568514 0.4051952 -0.26474985 3.36721 3.1490412 0.41424796 -3.0506344 3.1374955 -0.8269082 -3.6925511 0.53583616 0.24116789 -1.0125499 -4.0683427 1.2436925 0.42206198 1.769982 3.5583074 4.3417234 2.03096 -0.20498535 -2.299443 2.2098384 3.9541078 0.7417904 0.7210029 -0.7878942 -3.8491497 -0.5251675 1.2399957 2.886483 -0.7431242 -2.0336897 2.804523 -0.12637556 2.7945228 1.2952718 -0.46960276 0.36895463 1.8930669 -1.315171 3.9337206 -1.5796382 -2.8415446 -3.5002046 2.280235 0.7261324 0.889585 3.8358054 -3.8573396 2.0785553 -4.9185786 1.3711451 -0.06812738 1.0021733 -2.3204658 0.9640177 1.047538 2.2871976 -2.1091542 -1.782796 1.1188278 -1.117441 2.6140091 -2.9415007 -2.111037 -1.1896318 1.6450207 -0.2297443 -1.4167445 -1.3363285 1.2001952 -1.672183 -0.5640369 1.9747653 -1.9470494 1.2367052 3.8242297 1.8780138 -1.4447308 1.1371778 -0.67290646 -0.44637617 3.6879535 -1.8039403 0.08353256 -3.0007994 1.4380032 -3.7539499 -0.57967085 -2.0112863 -1.3424768 1.5822743 1.9087589 0.44544005 2.5938096 -2.4859304 -1.6038423 1.2697204 3.4777336 4.3002996 0.5010784 1.123417 1.0914406 -0.66117144 -1.580556 -1.065837 -2.9752784 2.3381011 -1.2514315 -1.3657163 0.94745284 0.7314111 1.1327388 -0.340144 0.80806285 1.0362619 5.348924 0.5526564 0.8192055 -1.1197915 0.20472036 -1.5857503 0.10369802 0.13061747 3.5139687 1.7123866	(Z)-5-oxohex-2-enedioate is an oxo dicarboxylate obtained by removal of a proton from both of the carboxylic acid groups of (Z)-5-oxohex-2-enedioic acid. It derives from a hex-2-enedioate. It is a conjugate base of a (Z)-5-oxohex-2-enedioic acid.
115239	-3.9574037 6.039904 -5.506243 -1.0465224 4.4013243 -8.064371 -13.15866 2.7777703 -5.386721 4.5743127 9.092943 -8.269523 -1.5007986 12.869591 0.9558538 -2.4034307 4.408342 -0.87264454 -12.60132 7.239057 -12.237473 0.8291528 2.4200182 -7.7154183 -1.5601737 -2.568441 0.5382 6.2565413 -2.2526116 -2.435135 -3.6512864 2.237991 3.9610438 8.065365 -3.9022152 5.837828 10.306485 1.7372562 -2.0834045 -2.7960792 -3.48598 1.5342182 3.114578 -3.1422634 -7.304996 -4.4298277 12.240616 -7.951759 -0.21099453 1.5769784 7.425963 6.406769 6.459969 1.4929423 -5.3288693 2.7570782 -3.3826926 -8.759725 -6.904385 -3.220706 3.2396965 0.67055273 -0.063138574 -0.8522472 -2.127139 2.5314033 1.5909111 0.3855615 1.1243353 5.2818475 0.00068777055 2.3598409 1.3034106 1.371274 -4.8361425 -3.455936 -2.3131363 7.241753 13.631136 6.222642 8.860441 -4.426345 1.297379 -0.4097581 -0.12747246 -4.0256968 1.25487 1.4933774 12.688946 -2.2859008 -7.6880746 -13.976571 0.502165 -0.03109409 0.7374406 3.155874 5.1088257 -2.6907918 -8.3936 5.65146 -3.1628792 -3.280723 -3.8479896 -0.66481304 1.264544 4.753396 -0.46453986 -0.098459855 1.1526976 5.562467 -8.332639 -3.0416415 -1.2769634 -6.2252026 3.4862492 -4.8235164 0.4312582 3.55356 -0.75907475 7.2489605 5.04081 -5.8847723 -8.104621 -4.361392 6.045775 -5.0785193 9.870049 7.510878 1.6076287 4.91668 8.384094 -2.5157418 -11.655306 4.6357017 8.745654 5.2607994 -0.30009642 -6.8631186 0.20515901 4.6858735 -2.569036 1.693286 3.6891873 6.518178 13.499952 -10.84727 -5.9024253 5.9872746 -7.8722973 2.141029 9.658152 -11.227363 -7.2975874 3.8506408 -4.096625 -2.8391547 4.601279 3.078346 -0.41708538 -6.2215257 2.2772753 -2.8701138 -7.161371 -0.049384974 2.771702 -5.9233932 13.653673 0.716099 -4.1822104 -4.6775365 -0.48113817 -3.3490176 13.236214 -1.2089206 8.876958 -6.582431 9.016736 -0.015411714 -5.3032866 3.3337054 12.878395 3.6546025 -3.5727735 -3.6142273 8.436048 1.8879981 -10.264482 4.5015216 1.7057059 2.4694316 15.483883 -0.61194575 -0.34739515 -6.430367 -4.0196085 -4.90778 3.2443373 -1.8815266 -3.095125 2.72905 4.0585237 -9.943598 1.7085564 2.5205956 0.31254914 6.0300465 -3.0386717 -4.251152 10.551006 5.4475307 -4.08618 9.726041 3.1625443 7.8993096 9.34573 5.329547 -3.590489 5.571613 -8.908877 -4.428582 4.4299397 -13.644258 -11.709334 -7.934515 -8.199042 -1.585572 7.347866 -2.470658 5.636674 -2.625808 4.5088787 18.09597 3.7199972 -3.8707945 -2.2417498 3.268018 -3.5220122 5.3691187 2.1344738 -1.0847201 1.4222046 -6.3082128 -5.5098534 6.302222 -2.2397926 -2.1771097 10.501919 2.511157 -9.861608 1.745783 2.638454 11.723846 12.308755 -1.5500197 -12.345119 -0.038430184 3.9334757 -5.9997644 1.810933 -8.548691 -1.319774 -0.51138365 -5.8645043 5.713455 -9.895746 -4.996687 -1.5659333 1.1208366 0.5872904 6.1629653 5.660532 -2.7443752 2.742704 9.981031 18.891533 -8.154571 3.5854099 4.848342 -0.08641286 -2.9210806 -12.169374 -5.992614 -9.087072 10.736303 6.2059116 -3.2576303 2.8128433 -5.7523046 4.0268664 1.9143602 5.9053216 2.2752268 10.563769 -5.7591677 3.5042953 -8.335243 0.11682926 8.337781 3.711868 5.461731	SC-58125 is a member of the class of pyrazoles that is 1H-pyrazole substituted by a 4-fluorophenyl group at position 5, a 4-(methylsulfonyl)phenyl group at position 1 and a trifluoromethyl group at position 3. A selective cyclooxygenase 2 inhibitor, it exhibits anticancer property. It has a role as a cyclooxygenase 2 inhibitor and an antineoplastic agent. It is a member of pyrazoles, an organofluorine compound and a sulfone.
56927707	-0.5447602 6.5403323 -4.949644 -1.4001034 -1.1841238 -7.6716986 -12.032068 6.4945087 -0.5321679 7.1055136 13.557421 -13.314015 -3.0450094 16.108318 1.2396882 -5.7960677 11.93244 1.0866607 -16.670696 7.9554963 -13.141416 -5.863499 -2.6549263 -8.512899 -2.6223867 0.30843043 -0.11438543 13.619207 -6.622481 -7.817595 -4.76878 -3.0149465 2.8595004 11.255478 2.2013927 6.8396983 3.8048356 8.127474 -3.9796677 0.84481 -3.980722 -2.4334142 5.7285566 -6.324943 -7.2078075 -2.379975 9.514268 -6.0756717 -0.08298594 3.2806134 9.70677 2.5382452 9.907946 6.0619745 -4.221304 4.594899 -3.9667504 -7.4674397 -5.5744004 -4.375062 3.512351 -3.4002323 -3.9315338 3.5344582 -1.5541345 0.63935703 4.7898293 5.57075 2.3875034 3.9925566 1.7400658 -1.7954128 -0.85680515 0.54976034 -2.3046331 -9.420113 -3.5778623 13.923249 16.965303 11.093827 3.9747472 -6.672313 -0.99912816 7.248754 3.7224326 -3.958812 -0.399539 2.3327951 19.9685 -7.66877 -3.9197698 -4.9611635 -0.78646654 0.47376254 -2.6762674 4.9763374 5.902553 -1.6747389 -5.2190146 6.9774814 -2.4862845 -6.965274 -7.7655826 1.693132 -2.5013945 5.845596 0.043202043 -5.0804825 0.8622546 9.382292 -12.424174 1.5390878 -3.282067 -4.2984705 4.74821 -2.1483006 -4.486649 -1.0281694 3.479745 13.838292 10.982276 -2.615283 -10.7148485 -5.9296894 8.646511 -13.9532 16.348337 9.415018 1.2278929 12.069755 11.179994 -6.0010147 -12.783246 6.6334114 14.7774515 6.2771215 5.916713 -0.2390283 8.065502 12.055902 -7.649489 0.5367993 1.4354665 9.773749 15.18346 -11.956397 -10.48176 11.694332 -7.1642303 -0.85401934 7.2496405 -10.028986 -11.66848 1.8072542 -4.140008 -2.2841566 8.089042 6.6864867 6.3165483 -5.23186 -4.0294757 1.831426 -13.361854 -4.510176 3.2396939 -6.424625 15.0841675 4.888062 -9.450936 -3.3499668 2.4768424 4.024134 10.240606 -0.64105654 4.469302 -5.4212084 10.144276 7.032494 -6.269052 2.8269687 8.905532 5.4218454 -8.972401 -4.4407797 8.097123 1.4884224 -11.665981 10.195758 3.2642074 5.9008656 15.389908 7.349916 2.8721092 -3.5349944 -4.7758183 -3.2254546 6.7888303 -0.005486198 -2.69921 2.8100774 -0.2463266 -10.248044 4.73388 8.143862 -0.6919996 4.854494 -0.12396355 -6.0154295 7.1550364 6.0662293 -5.3084407 6.965 3.11763 1.3905127 8.800288 0.5096919 -4.465316 0.06694007 -7.5079064 -1.8731601 4.8382587 -9.275817 -12.1050415 -4.871039 -12.60362 -5.305447 6.848441 -2.373382 2.7251585 -3.2888055 6.036774 15.788355 4.7918963 -5.6410956 -1.3847352 2.90963 4.9045434 3.2701998 -0.9881892 -5.350141 0.11275491 -9.93592 -9.20561 4.2823873 -1.5796014 -1.6568491 13.974428 4.660996 -10.580132 0.36295572 7.8385906 11.98118 9.341409 -3.1726375 -10.754996 -0.6984135 7.918261 -8.347962 0.98497605 -11.313346 1.4734826 -4.843226 -6.5734196 4.501526 -8.681016 -5.897305 -0.29104546 -0.93931437 5.5203376 4.141065 5.288933 -5.771881 3.2114599 17.661062 18.325087 -1.8106024 2.5434246 2.2597992 -0.21003246 -8.578499 -18.67518 -6.0477753 -10.760647 7.0125146 12.451395 -4.869156 -1.520456 -3.1659784 10.35484 7.511669 10.015663 2.6744723 16.088163 -4.7257833 5.26943 -12.35464 3.8286905 3.8781872 4.8744965 8.155843	Alexa Fluor 430(1-) is a pyrrolidinone, an organosulfonate oxoanion and an organic heterotricyclic compound. It has a role as a fluorochrome.
70679110	6.216755 10.322074 3.6712496 -16.048042 7.444867 -12.716497 -4.7687063 12.448379 -11.40041 7.2649546 14.938658 -18.837658 2.4110217 -0.96496797 -1.9177306 -10.028403 -5.4867535 10.106915 -24.179785 0.57809985 -13.829073 -11.846039 -3.0215068 -25.896069 -10.043939 17.934254 1.329312 21.002071 -13.029278 -13.796303 2.4572496 -11.665896 -3.5347927 12.867042 17.844004 14.703292 -10.290209 31.236723 -6.663794 14.496896 -5.404879 -19.425253 -3.9448986 -5.5412645 -24.268063 0.7225548 -1.4848462 4.6669154 -1.1101813 11.09431 17.871847 5.699604 15.025132 9.305852 13.593877 -17.051786 3.7383537 -1.8028407 -1.0078683 -10.6051855 -2.8486495 -24.313398 6.5904956 26.591217 11.334319 2.8023343 1.0950693 -3.0947604 7.3693886 -7.713365 -1.1200373 -0.72507495 -12.49667 12.680622 -3.919899 3.4880216 -7.89894 11.882728 3.5138273 7.039959 -14.872022 -2.5469654 0.31757295 14.769225 3.4367716 -2.464918 9.839956 7.1151257 28.080284 -11.075194 1.6955303 12.508632 13.526331 -4.5956426 -1.659288 1.5162328 5.335918 0.8990857 10.58221 17.932774 12.894068 11.17376 -9.179932 -1.3250287 -19.645939 8.809655 1.8046641 0.91952986 10.022083 22.480265 -14.671394 8.183891 -20.88847 -3.5398097 6.9216623 2.1650562 -4.901385 8.650772 12.534476 21.254776 27.0625 7.9154925 -17.109724 2.1182659 9.252592 -38.41914 20.469954 27.74264 1.6456131 15.5556345 25.870977 -15.829726 -10.212599 9.11511 14.490001 -5.3650093 10.930369 5.216477 31.327776 -1.328597 -14.2091675 3.1742492 2.30546 11.748957 26.321115 -33.50127 -8.411711 25.933569 -20.108017 1.1832757 8.287915 -1.5684857 -19.534492 7.0099425 -11.966524 8.217947 9.760914 24.247753 32.663967 -2.3719242 -19.271168 8.695302 -14.345135 -17.527323 18.567043 1.2261747 12.103476 21.05996 -10.038598 15.351155 10.356446 23.913992 -2.2281327 2.088447 -6.062646 -3.718504 34.191708 12.387979 -26.123005 -30.6128 3.1631567 5.01074 -11.405538 -1.3910683 16.617651 10.780064 -6.8393064 2.620745 10.478031 20.346106 9.681268 29.897726 -6.375564 -4.9564495 -0.81260645 2.1446764 1.4277673 14.962387 10.243972 3.266812 -14.963723 -2.8500385 7.5974107 7.235048 6.9676685 -13.925523 1.9583898 -0.7991419 3.7932074 2.0351827 -8.39791 -3.772043 7.9955792 -18.401125 -3.1629992 0.56404173 -13.147325 0.46065807 20.561361 -7.4296565 -7.6314793 11.935294 -10.764875 7.2557406 -37.67925 1.292148 -12.425272 -0.15277812 -12.304361 17.310135 2.0645356 6.7033644 -12.732896 -10.975966 5.3431973 -1.1561047 23.466463 -0.3009612 -11.030375 1.074465 -2.6864407 -5.072438 8.827955 -8.592691 10.505993 8.492749 2.6877842 -5.355663 -7.5520535 16.008217 11.098809 1.7864101 0.90365213 5.8325605 2.2457256 -6.4369426 12.381146 -14.993823 -14.780441 -9.340108 6.3062572 -11.859884 -2.4688797 -10.37476 16.427532 0.33380526 3.7545385 -13.067708 16.71222 -7.92055 -11.752408 -7.5808654 4.2975035 3.6155286 6.0016246 24.335424 -6.6283994 -9.355202 14.852357 -9.913763 -9.09883 -2.9768279 -8.984593 -2.2009845 20.182545 7.9603643 3.6777198 -1.161989 13.449383 10.694613 19.940369 7.22975 13.198825 -4.870962 8.66021 -16.51675 5.339154 4.230618 9.609329 11.336089	N-hexacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
135398588	-1.7776754 17.487911 1.4163837 -9.1344595 -2.7403276 -26.589897 -5.500196 9.878024 2.3639336 4.228337 10.75899 -18.305738 -3.9415061 12.005215 -0.6869421 -8.772791 0.21380395 -2.4765909 -30.518484 13.016 -22.442509 -18.146643 -13.972934 -16.121359 -12.6656 7.1176147 4.6567426 14.928401 -6.0680113 -18.707754 -1.5636218 -11.821245 3.5875835 17.877678 18.036108 10.038651 -1.4511466 12.823734 -3.903693 9.085116 -9.4621105 0.45219553 -4.22156 -8.144257 -15.638947 -0.31880757 5.916718 4.822519 -3.0680146 15.271907 19.364965 -1.3330386 10.152912 11.201556 13.820903 -4.3720684 5.4436207 -0.7104636 -11.927465 -4.8843417 1.2158338 -8.093274 7.7937326 11.897485 -7.9415045 3.023843 10.024811 6.540019 1.9848 -2.9802732 3.8050382 12.068774 -19.17908 0.14318351 -9.008231 -3.0184984 -17.957172 11.129475 6.5459566 14.63992 -10.79417 -16.588264 -2.3654025 8.246643 4.2006016 -6.9604726 10.298502 11.644077 15.444151 -5.372826 -6.6667814 -4.576841 0.6927909 4.248887 -5.1110163 9.22369 8.095857 -1.0078549 -5.912197 1.6919185 9.018054 -1.1187122 -18.224022 -8.001493 4.0185943 -3.6797252 0.24965023 -2.2473698 0.18852806 13.766089 -13.057329 -9.099245 -12.732343 -3.7124674 19.491518 -6.5475173 2.9629688 3.776145 13.09436 14.246492 15.297826 -1.1105239 -22.755522 -3.5537474 12.780673 -21.403826 27.114094 21.203072 -6.2788897 12.0466 16.284163 0.749415 -21.650133 15.175591 26.719467 1.3534203 3.1863475 -4.0469265 27.81988 10.583346 -4.5725546 -6.9366283 2.4199047 16.369432 28.970316 -17.716137 -4.574446 20.175354 -15.887428 2.47788 12.784452 1.172946 -30.836243 1.911626 -1.4478484 1.3907673 23.1879 13.342208 18.81309 -11.85808 -19.807892 2.9331832 -17.274181 -12.616906 10.778956 -15.203333 31.767805 11.493818 -13.392987 1.557931 2.4673092 12.412163 11.553237 -5.7485714 -0.5846317 -7.0764503 24.01909 17.241041 -7.491503 -13.232494 4.8341002 -1.5256453 -12.823997 1.7851992 13.190458 -4.515149 -4.956548 4.3982472 8.591403 5.8140135 20.460493 15.440582 1.0243837 -4.454364 -8.238982 5.2354155 4.803569 3.109329 -1.2187994 -4.1282396 -6.0590158 -9.315467 10.941349 16.49826 6.949813 1.805144 3.0811481 -1.6126854 11.014593 9.647495 3.784948 3.2047708 -0.88258517 3.0273328 4.0566673 9.796348 -7.395743 3.5549798 6.5546207 -3.8510935 0.7275759 -13.189355 -10.828362 5.699735 -22.882835 -7.2464495 -1.6405575 -3.3481498 -6.1783876 2.8957663 -1.3578609 12.290228 -6.0866103 -5.6428947 5.2889967 -2.3381572 15.866537 -2.6148748 -4.2870326 -2.2279534 6.1569834 -7.4033546 -3.8357344 -6.3870616 12.907999 -4.3656354 2.22353 -2.6903749 -5.3847537 3.9333682 16.10158 9.956927 1.5749812 11.434477 -4.2643366 5.892002 11.05385 -16.645273 -2.4781501 -3.7596083 1.8028665 -11.204975 -5.324419 1.538954 -2.116503 2.4641368 4.5915575 4.221291 14.293531 -4.130455 1.4546762 1.4345393 5.224375 7.6850204 25.78885 5.96047 6.3142047 -4.276105 -0.3951638 -0.12148504 -9.1265745 -7.164844 -7.0606356 7.0050693 19.949106 -7.350188 -3.183924 -2.365658 14.529059 -2.48121 16.41206 -2.8733726 24.175718 -14.90213 -0.05619438 -18.972706 -5.39465 1.777573 9.111176 9.119099	5-methyltetrahydrosarcinapterin(4-) is a tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5-methyltetrahydrosarcinapterin; major species at pH 7.3. It is a tricarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5-methyltetrahydrosarcinapterin.
131801204	6.32668 24.207079 2.5263999 -6.7050047 6.7939715 -26.917755 -6.7344866 15.811034 2.5077455 18.14696 17.897655 -17.595419 -1.2175566 12.113809 7.774158 -9.593529 9.590382 1.9664252 -39.591236 15.283165 -21.287304 -21.731665 -20.10158 -19.026875 -17.575796 11.869441 4.2776527 23.62601 -7.484477 -18.056507 -0.18477175 -3.6628094 2.9175496 18.92713 24.770649 9.714615 1.6320273 24.508614 -0.990877 4.444812 -12.838907 -1.6369258 -2.6715984 -10.103791 -22.965704 -1.1497751 6.876483 0.9250563 -2.7256014 14.257599 24.411106 0.41660494 17.218683 13.060156 20.259726 -6.6746554 1.9445782 -1.8890103 -8.622921 -14.786128 6.110071 -16.712784 9.7379675 21.41159 -3.4622095 -2.5274065 6.9010606 4.379605 7.393933 -0.5366727 1.059679 8.038105 -23.57809 9.784518 0.71289265 1.9509823 -18.898275 14.577697 6.7323084 7.7846556 -9.452755 -10.415001 1.072492 13.019456 3.7149334 -2.862916 13.822832 5.6277995 21.461689 -15.999502 -2.8038514 1.3163166 12.1851225 1.7792507 -7.487002 -0.37708667 13.62556 -1.5942627 6.140805 3.1267743 10.462226 8.026021 -16.139473 -1.9548975 -1.2398821 0.12745614 2.5787225 -1.5301006 8.460573 26.229786 -20.700615 -4.14904 -17.062132 -4.426084 15.23756 -2.384686 -3.5801814 4.135192 16.16368 17.348623 23.01709 -0.89547384 -27.568829 -1.2730174 16.431028 -31.085144 34.626507 20.183079 -6.2869673 26.16003 19.58835 -1.7007589 -20.620543 20.990776 32.463512 1.0140578 11.601526 2.5402968 31.694336 19.983364 -3.0302541 -6.1891503 4.831684 19.934374 32.82168 -27.54021 -9.154236 30.155079 -28.253448 3.936582 18.293932 -1.7174833 -30.624678 4.6902785 -11.140302 6.668633 23.287922 24.775927 30.85084 -14.969486 -20.095757 3.5285017 -25.327217 -13.048457 13.221965 -11.065747 33.21397 17.022343 -19.918394 -0.17627408 7.6222677 15.962588 13.160062 -5.0116906 1.9210536 -7.144316 28.901037 11.626107 -5.455513 -4.935689 2.3369396 -0.1941361 -10.326865 -3.0289216 19.640898 1.4925512 -5.231042 -3.284556 5.138701 2.1056206 16.873543 16.42485 3.275989 -4.396007 -4.9474297 10.090551 6.051152 0.26802394 0.033761073 0.28981435 -9.744746 -13.681268 13.768534 18.053415 4.5635324 0.84428805 3.3005097 -7.034628 12.016113 11.93406 3.330124 7.049025 4.745198 -2.5277872 3.0470934 11.22694 -7.987149 6.133559 14.330901 -5.3730984 -4.258259 -7.9150686 -11.717549 10.751932 -24.561033 -10.387876 -9.294497 0.8455474 -0.98605317 -0.51764023 2.662796 13.947567 -7.264163 -9.052144 -1.5634909 2.5912957 24.83488 -5.1446943 -7.026331 -9.124044 3.6925497 -2.0599203 -2.8017313 -5.622734 11.668026 -1.657957 1.8261611 -9.514749 -6.4837613 0.87941664 19.355165 9.608565 2.379695 3.0990558 0.6123578 7.3979683 10.401892 -23.401325 -10.778062 -6.3397794 -3.0451684 -12.588806 -7.7127633 -3.550726 5.9279037 -4.3190737 11.0227 -1.6577619 12.37182 -7.297002 -3.4382653 4.815428 12.128786 -1.755033 22.597559 11.129678 -3.9923878 -13.633845 4.284953 -1.2763917 -2.458803 -5.5657387 -8.114587 2.1462636 16.91479 -8.606242 -1.2130563 -7.1733494 13.814973 -1.2968432 14.297266 -4.2287235 20.062397 -5.6431475 4.4811296 -20.339096 2.6985593 7.334284 7.090631 10.8163185	(15Z)-12-oxophyto-10,15-dienoyl-CoA is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (15Z)-12-oxophyto-10,15-dienoic acid. It is an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (15Z)-12-oxophyto-10,15-dienoic acid. It is a conjugate acid of a (15Z)-12-oxophyto-10,15-dienoyl-CoA(4-).
443184	2.4073896 1.6867309 -1.146469 -2.188281 -2.33179 -1.9938215 -2.3266988 -0.18562163 0.32361344 4.323144 0.45323247 -0.5744536 -0.9868699 4.7344494 0.18971555 1.4813421 4.7788706 -2.1221209 -3.8753674 2.5926862 -2.3775952 -4.5780983 -4.936586 -1.7890267 -3.5599508 -0.35739583 1.207826 6.0092545 0.78865093 -1.1014719 0.5819111 1.0321307 -0.8979736 1.217301 5.47857 -1.0270463 -0.8958967 2.9253957 -1.4278867 -0.66649455 -2.6957521 1.3449246 4.0129514 0.9062656 0.47543228 -1.415023 0.9338623 -0.94113314 -0.7707889 3.5355089 2.9490256 -2.7730517 2.5448046 -0.77245843 2.6705918 2.0702446 -0.6435288 3.3727174 -0.8631487 0.43464363 1.9369957 -1.1610745 -0.59542614 5.165202 -1.7518761 0.620296 0.4042211 0.8850195 1.7820013 -1.8134799 -0.50968367 3.2072172 -3.6486483 -0.040883213 0.9906772 -2.7322354 -4.0736036 3.3462489 1.8679594 1.1649921 -4.5201774 -1.0135639 0.16567107 2.8263474 2.1778424 -3.4644027 2.9224992 -2.4928167 5.0269628 -1.4576812 0.12327641 0.5133941 -0.36340243 2.1648781 -2.205058 0.6450309 0.26471192 -0.8698601 -0.42704955 -1.8251914 3.1744015 -3.1733327 -4.534756 -1.0274922 2.9873579 1.5808935 -4.196649 -2.2488112 -1.6280019 3.5396385 -2.3687184 -0.32180637 1.5606129 1.0007792 2.6002705 -4.599108 0.2107918 1.1526142 3.3960676 2.2819395 0.2739851 0.86364484 -1.0679039 -1.0772367 1.9889512 -5.4062586 4.369681 1.2530597 -3.116216 2.7057128 1.5832384 1.3517832 -6.8413963 3.5867267 5.4130173 0.62416106 2.0421317 1.356761 4.656863 3.8594909 -2.8189201 -0.17730999 -0.490213 2.3669593 1.2908536 -2.7548103 -1.798295 3.6434815 -4.2335577 1.4835058 -1.4828635 0.86638963 -3.1133196 1.674751 2.432475 -1.750217 3.5284915 3.2519884 3.5740724 -2.2518218 -4.925668 0.6303884 -2.4420235 -1.8223375 -4.0983696 -1.3168279 3.699242 2.4842656 -2.627637 -0.33099487 -0.3227064 1.5828446 0.8825886 1.2064577 -1.336932 -1.3733876 1.6260738 4.025636 -0.24942948 1.3564813 0.3317998 1.8353564 -1.9213251 0.0031230152 1.9939036 -1.8957653 -2.0612702 -1.40381 0.80270255 0.7111902 3.390113 3.0965526 1.9612284 -1.7920864 0.51979274 1.3473809 2.0252037 0.48446998 1.5123531 2.6964786 1.2674837 -0.099457115 2.4319618 3.046658 1.0182319 0.744344 0.614216 -0.40160665 0.33987892 2.9230444 1.2048829 0.4202695 -2.1337671 -1.3393211 0.4852949 2.240236 0.43367246 -2.3879158 -0.24363935 -0.5344575 1.1376973 0.71816707 -0.88476753 1.4692369 -1.4126073 -1.4651628 -2.528729 1.2183502 -0.6708162 1.3266484 -0.09931786 -1.1810988 2.3772733 -1.1479146 0.99299216 1.9123309 1.1406382 0.1426474 -0.8311624 -3.0512545 -1.4683187 -0.14309973 -0.6454181 0.13596395 -1.3419942 -0.17552578 -0.31475678 1.1821653 -0.5895865 -2.5687456 1.5233436 1.0158806 -0.5970906 1.9150964 1.320656 2.4252071 2.482421 -3.2004461 0.116862446 1.1037742 -3.6057756 -0.20666818 -2.4896808 -1.7853692 -3.4233623 -0.26343077 0.90464115 -0.4593733 2.8605397 0.20883557 -2.5966492 -0.33378872 -0.48488486 0.38720986 2.4240332 -1.9545972 -1.2146598 -1.5434178 -0.9516076 -1.6548977 -4.327105 -1.3413069 -0.22824207 0.42432976 -1.1524434 -5.2629743 -3.850207 -1.8823308 3.4324622 1.3668641 0.19692218 -2.3178277 5.48814 0.5358047 -1.8133239 -6.006527 0.7832262 -0.8186812 0.30154014 2.8119097	(-)-neodihydrocarveol is the (1R,2S,5S)-stereoisomer of dihydrocarveol. It has a role as a fungal xenobiotic metabolite. It is an enantiomer of a (+)-neodihydrocarveol.
11491905	5.5786753 17.776754 7.0433865 -4.725518 -6.24928 -38.89843 -3.3228173 -4.6177254 28.040874 17.392817 9.039557 -17.300686 -23.3624 33.004917 15.063991 -0.707415 29.98684 -18.263468 -55.383232 26.888428 -14.991245 -44.146942 -31.148075 -5.5527825 -30.566124 9.1831665 0.62166405 30.431566 3.6740406 -19.50432 8.627182 0.4255312 1.8203875 22.999546 48.81424 -3.3555408 -10.560119 25.779133 -5.44438 -0.984846 -31.21189 12.51507 18.000587 -2.4284213 -6.7592173 -2.8301659 -0.8906764 10.343325 -5.2835374 43.654583 20.480347 -16.509094 22.351976 -0.8634174 29.901915 16.254873 -8.86769 30.676645 -8.374291 -1.9118505 17.723423 -24.293875 -4.901498 30.700188 -16.330389 -7.414061 8.699231 11.854324 1.5061402 -21.086784 -8.911792 7.869295 -27.562082 6.793749 9.730547 -16.874544 -30.192755 38.592762 2.8103268 12.551881 -22.053925 -15.175836 -8.80183 16.400616 12.305972 -10.723561 19.328468 -4.4455113 27.966736 -11.68532 4.124873 -4.1774535 -7.687667 6.984999 -4.4534273 -0.63263476 13.513492 10.932661 -6.9111853 -12.056787 18.425678 -17.477486 -30.325983 2.2010427 25.94258 18.082907 -9.633482 -13.476645 -2.7004383 20.07637 -23.639765 19.953619 13.101793 -5.289692 38.874516 -24.263212 -7.6671114 5.6888294 27.77703 23.931719 21.488953 12.308581 -25.688702 -10.38767 23.251652 -53.187027 39.86957 16.897808 -28.433462 24.191326 -1.8201511 7.004421 -34.97823 30.058632 51.74694 16.991308 15.250218 -3.3453224 38.458042 35.47821 -23.360636 1.5383271 9.077727 10.917334 39.39626 -20.909561 -25.095837 34.2431 -27.393003 3.7387388 8.504705 5.5126324 -24.065353 10.235399 6.3654304 10.908735 38.09739 24.161968 45.32393 -15.05011 -37.659397 6.1334558 -20.695894 -4.746228 -7.736482 -1.6316478 63.60404 16.959143 -26.453217 -6.0461144 20.473362 30.119732 11.415108 -2.889712 -9.51219 -0.54332745 16.987333 28.281023 -8.683154 1.3491136 -28.437511 9.576209 -29.85347 -1.1128261 9.887879 -7.8039813 -1.7116153 -12.537794 6.5305085 -1.7553607 22.587175 16.897846 10.232457 3.3175886 9.611665 13.202239 13.405272 -0.94406945 6.5269055 7.995533 6.155497 3.5282614 17.92523 36.921318 15.285311 5.0532484 3.674476 0.5721938 3.1315968 22.97579 5.6755934 -8.027927 -26.36939 -18.11804 -5.931352 17.002304 -0.13971281 -2.7228599 9.262756 -6.6671205 4.2070365 -11.050512 -6.930196 14.947995 -5.264863 -32.054977 -22.199503 8.8285675 14.209029 15.816566 0.10852149 4.6558166 12.4875 -2.3385243 -2.3984292 6.388638 25.603184 -0.57280385 -28.781017 -26.473364 -14.541811 -3.6388865 -10.999533 1.1792849 8.062472 1.8159603 0.8644957 -3.6954153 -9.283649 -14.260219 6.7299604 7.9110413 -16.127432 11.924378 14.449772 29.162756 5.468516 -33.31851 -7.4733386 8.094337 -28.012045 -5.5841994 -3.477151 -1.6308147 -1.0022043 -15.013992 16.553522 6.0836062 23.24315 -6.592045 2.7880244 -1.3565692 -4.259737 16.413084 36.210617 24.098434 -6.1830583 -9.060211 7.480292 3.112104 -12.781744 -12.572436 1.74116 1.6963701 14.739229 -23.622885 -27.61466 -9.993511 34.32186 12.537454 13.32765 -12.621239 50.600792 3.7571514 -0.035735965 -42.91401 -2.8121212 -14.129312 17.061636 15.840729	Kalopanaxsaponin B is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin.
73825	-1.3694649 2.2368975 -1.8571808 -0.8393731 -0.20198713 -2.2585258 -2.008071 2.384287 0.80481696 -0.100252144 0.50641465 -2.906124 1.0864398 3.1686833 1.3057883 -0.53465635 1.0313398 0.31656635 -4.612531 2.467693 -1.894406 -1.6005747 -1.104161 -2.5172896 -0.92181486 -0.57884413 -0.3825151 1.7582663 -1.4265308 -2.2157204 0.4377861 -0.09149419 1.7770345 2.4762177 1.6735505 2.7103412 0.91128784 1.3134171 1.3028381 0.58541006 -0.49027494 1.1876514 -0.9013815 -1.9224517 -1.7003236 -0.33577296 1.769812 -0.07867172 0.43625098 1.573813 2.0704582 -0.83732796 0.97032756 2.4067245 0.85918427 -1.677932 -0.23019546 -2.1920624 -1.629401 -1.1338859 -1.0180318 -1.1468544 0.65902656 1.1455457 -2.6290247 0.926386 -0.4136983 1.8524094 -0.58836406 0.7603035 1.1693246 1.2721069 -2.3422446 -2.4342096 -1.4149371 0.05992493 -2.8010328 0.8577864 2.4289777 3.6076372 0.4834488 -0.98032314 1.057664 2.530241 -0.56491554 0.027569577 0.7597177 0.16571203 1.3963909 -1.5566695 -2.1938372 -0.28827167 0.18766695 0.505155 -0.43298376 1.0064647 0.18592122 -0.22983614 -2.203283 -0.65225595 -0.87288207 -1.8982108 -2.6036625 -0.8369919 1.7597047 -1.3164195 1.3145103 -1.0635554 -0.57879066 1.1027 0.24133095 -1.2104136 -1.6181325 -1.6696886 2.1315732 -1.9506116 2.2145562 1.5264951 1.9952219 2.6747596 1.4422305 -0.34306505 -2.794262 -0.7232317 2.2992978 -1.4709573 4.662606 1.048732 0.5970978 1.6954219 2.9755058 1.0356746 -4.1173606 1.7588793 4.276286 1.2274678 0.34118232 -1.7042184 4.7997875 4.951875 -0.43709746 -1.5269227 -0.8989916 2.4682102 3.5380237 -3.705092 -1.1648785 1.8183973 -3.4609041 0.9004136 1.320745 0.310806 -5.87305 -0.20170452 0.6364373 -1.4463947 3.5705564 0.7588169 1.7121053 -3.1454668 -1.4783373 0.6437158 -2.4166763 -1.0440214 1.6612251 -3.9881856 3.4206066 1.6620226 -0.9928773 -0.3450912 -0.97257286 -0.6719813 3.0284905 -1.062162 0.9087596 -0.5820664 1.0446337 1.8306944 0.5494217 -0.09649539 2.6397727 -1.5390254 -1.0010706 -0.51022404 2.645943 -1.5920898 -2.43083 1.3282259 -0.3113658 -0.037341096 5.027417 0.8907187 -0.05001548 -0.78109705 -2.2433937 -0.6813505 0.1200458 -1.9064478 -0.21654245 -1.5126462 0.42036656 -2.4542632 1.1189573 1.8709583 -1.6158085 1.7149721 1.8812374 -1.2533832 3.279406 2.7536626 0.30402166 3.0764644 1.6014599 1.5033932 3.4656944 0.79618174 -0.6952574 1.2618167 0.3648007 -0.79922885 -0.029290058 -2.5645938 -3.295425 0.16854587 -3.5305262 -0.5981212 1.212158 -1.3850595 0.36323607 -2.176872 -0.8748118 3.237627 -0.57661766 -1.7633458 0.37533838 0.17214829 0.45189643 -0.13109377 0.727885 0.0965573 0.8965334 -2.1625276 -2.4742365 0.2553528 0.49931067 -2.3049653 1.7664292 0.71334034 -1.1213558 0.0059460066 2.4870648 1.1567748 0.6099139 0.03475225 -1.757135 0.8509313 1.9698578 -3.7840781 0.890874 -2.0071173 -0.98746645 -1.6999682 -2.1954215 1.0638865 -2.9585571 0.40964317 0.6134577 0.7823099 0.067568876 0.28477335 0.22471873 0.91011727 1.4982411 3.3614228 2.9461825 -2.6156106 1.5218346 0.8736728 -0.8053163 -1.1804786 -1.5173602 -0.8256388 -0.67189515 1.52827 1.5889211 -2.5920944 0.53855795 -0.12129373 0.773381 -1.7948551 2.1359503 -0.46118346 1.7045183 -1.8319216 -0.37064213 -2.2861133 0.35046405 0.476451 0.6475596 1.3568554	5-methyl-imidazole-4-carboxylic acid is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively. It has a role as a metabolite.
5491362	0.395678 6.251772 -2.7242088 -5.7109056 -1.2177197 -5.3981395 -5.245783 3.2024558 -4.8607903 3.1446533 6.4345565 -6.7893934 2.9645908 7.4026904 2.7655036 -3.9169748 2.7252834 -0.6622498 -9.197668 5.3069906 -4.2969537 -2.6207335 -0.22842577 -6.048578 0.010162666 -1.202745 -0.32141277 7.76448 -1.774074 -8.30678 -0.57492924 -1.4924104 -0.006880313 5.165074 0.46656397 6.199017 1.0585266 5.669712 -0.64708996 2.7768536 -2.040054 3.5306916 3.7756708 -5.799055 -3.662202 -2.7307894 6.4702845 -3.7809186 0.13808839 4.3633122 7.339921 -1.2916954 2.8657765 3.9072204 -0.2887985 -1.4913619 0.21618043 -6.892044 -4.8075914 0.44759125 -2.6021655 -1.5128919 0.30814353 4.6614537 -4.0746737 3.3695016 -1.0348985 1.4289358 0.2745985 2.4149344 -0.7238153 3.825566 -4.8132267 0.08879247 -2.8768919 -1.6608051 -4.8723145 4.653549 5.702386 8.836445 0.7766792 -2.530132 2.219444 2.2624757 -0.82342625 -2.5027263 2.2432647 -0.6847091 6.877837 -1.9465715 -2.8458278 -2.242056 -0.32504493 2.7631807 0.25006607 3.5430298 0.6586738 1.155871 -4.216556 -0.85869503 -3.0573864 -6.5976124 -5.075785 -2.9039285 1.8012104 0.40950066 0.4193871 -8.159967 0.7664825 2.8103771 -3.0306256 -4.475743 -7.6103935 -2.8198555 3.5424585 -2.391118 6.0363445 3.3550262 -1.7574711 4.245019 2.40589 0.2194523 -4.144823 -2.381698 6.8589168 -9.747955 6.9764094 4.3792205 2.4683607 2.4926689 9.434009 0.107573695 -9.3794775 5.03054 4.453129 2.5381536 -1.6401203 -2.4524434 4.233822 4.9271197 -3.9671144 0.1591484 -4.554343 1.4675386 10.6754055 -9.044866 -0.7687457 2.7486575 -5.602134 2.1880836 6.881347 -5.4436603 -12.48752 2.9568734 -1.4870985 -1.459977 2.8953395 1.3717595 2.664566 -7.7730403 -4.2853417 -0.9433735 -5.835347 -3.8911753 3.4751048 -3.3115551 10.881138 7.4097104 -4.8007145 -0.3818853 0.7067232 0.84543777 6.379224 2.6811187 2.5093992 -5.5910735 7.4783134 4.461612 -7.3502603 -3.288167 9.52023 1.4679223 -4.5566654 0.558904 3.437423 1.1546474 -9.326937 6.299665 -2.2580414 1.7218877 6.647173 0.47604078 -0.20946288 -4.809618 -3.3574812 -4.4015384 2.5005722 0.7277554 -0.42161447 0.30096164 -2.0098329 -7.6967335 1.1676576 3.9009883 0.31768182 0.553175 2.602 -0.6286923 5.9862 5.381009 -1.2355046 5.80971 2.5700984 1.4341555 3.5588777 1.4969729 -4.791463 4.248487 1.1759138 -3.2239227 0.90068674 -5.8669324 -6.9226704 -0.8759939 -9.689869 0.9282823 7.684094 -0.5173295 -1.3121339 -3.0661144 5.6444073 10.970604 -1.2387351 -4.351827 -0.7912774 1.4776632 -2.2817116 -0.14702624 -0.014366082 -0.2736567 1.061571 -1.6456013 -2.256989 -0.05620365 -3.062811 -5.011353 2.3067794 0.3443492 -6.6789002 1.9526176 0.9623681 5.4182515 3.3249564 -2.4900923 -3.4071517 0.26285738 3.1540833 -2.135529 1.0282449 -5.592739 0.2830161 -2.5710857 -4.7506466 3.1638677 -4.623215 0.57563376 -1.9035614 -0.22233601 -0.57824105 4.2138844 0.46265084 -2.3825555 2.8434343 6.6554713 9.471466 -7.3728533 2.7838519 4.6432233 0.45161703 -1.9366128 -9.542076 -6.1038876 -5.7573676 7.679804 4.3854427 -1.5570519 6.6869335 -0.42717993 4.998434 -1.0897927 4.3482423 1.2354683 7.1561847 -5.48779 -0.13578843 -6.945152 1.0470505 2.5241966 0.1430795 5.2380147	(S)-benalaxyl is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the less active S-enantiomer of benalaxyl. It is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate and a L-alanine derivative. It is an enantiomer of a benalaxyl-M.
5282938	0.2921246 4.5995483 1.4001877 -6.766607 0.1609994 -6.2272363 -1.9588902 5.7262354 -4.0899305 3.1239314 3.2006829 -9.894182 -0.9805443 -1.2340182 -1.5363595 -3.7962778 -1.696861 2.4930296 -8.99623 1.2871745 -6.4109855 -5.2695823 -1.7850093 -12.231473 -2.396797 7.5533123 1.6189322 7.0216393 -5.336768 -6.7438297 0.37730336 -4.568946 -0.37036636 6.587466 6.3602133 5.9903407 -5.005539 12.288042 -3.717037 6.8887773 -3.8514128 -6.806278 -0.40109724 -1.6928914 -9.641821 1.0723575 -2.2737026 4.3780684 -1.3550745 7.8526134 5.649883 2.8138778 4.888433 5.484461 4.544698 -5.0048747 2.7335274 0.18965207 0.4448232 -3.3627026 -1.6077914 -10.172622 3.3599377 10.647062 3.11072 0.0418064 0.8368935 -0.7492793 0.99934685 -1.3936253 1.109194 1.02053 -4.194081 5.138247 -3.1352584 -0.43750113 -1.4316664 5.4109106 1.2293307 1.2233701 -6.5607495 -3.700537 0.47850528 5.124873 3.0361407 -2.3975458 3.763738 4.192231 10.795293 -3.71054 1.1259954 3.3105195 4.5143714 -0.30663297 2.0463536 0.78084445 0.17176855 -0.17380784 1.7370744 5.652293 4.836264 4.0862527 -6.0584326 -3.168562 -5.7685075 2.8448331 -1.0589945 4.293073 2.8001292 7.113666 -4.482879 3.1455379 -7.33301 -1.9590831 2.0869405 -2.7666018 -1.5892453 3.948661 4.5493474 9.620441 8.737283 5.02235 -8.305269 -0.08856493 1.7742636 -9.678937 6.527883 10.126619 -1.7281616 3.8414483 9.529448 -4.0345387 -4.214965 3.3583417 6.987325 -2.7458565 2.3691986 2.2848372 14.776345 -1.4261783 -6.902415 0.93835837 1.3563255 5.8926954 10.3388195 -13.451219 -4.8099914 8.631496 -6.637485 2.5231686 3.1444337 -0.87613606 -7.986894 3.3182786 -3.2580066 3.4281049 7.152075 9.41729 13.277764 -0.4312901 -9.565702 1.5375786 -4.754946 -6.8234506 5.4155865 0.79966736 7.868299 6.2706966 -3.4197943 7.0026846 2.9017308 8.176957 0.19853564 -0.55947226 -3.1607316 -0.54848677 13.041231 7.062704 -10.863384 -12.482372 0.5733091 -0.9412149 -6.41059 2.8243535 6.844076 3.8539226 -1.1607939 0.4884023 5.5081077 8.0340185 3.9195986 10.999047 -2.735816 -1.0485129 -0.4295164 2.9657097 1.5634634 6.2184105 3.711588 0.16682202 -6.0038238 0.4758809 4.1896873 4.3731546 2.7459502 -7.059364 -0.06794576 0.33605498 1.1005728 1.1047373 -0.37458944 -0.21296147 3.1630545 -7.0417747 0.5964484 -0.48387158 -7.4942746 -0.9787984 8.672015 -4.3634915 -3.1014042 4.4629645 -3.9959605 5.4394445 -15.3893385 0.9124034 -4.7846074 2.849034 -6.276376 7.0238223 -0.03642886 1.4100227 -5.5607276 -2.8710446 1.6200378 -1.3453078 9.375341 1.063794 -4.9688644 0.17779864 -1.003927 -3.2853203 1.6754148 -2.3938916 5.6982207 2.4282887 0.6243588 -2.9209964 -4.208462 5.4335823 7.3163476 -0.24935238 -1.1064609 4.3046684 0.8575399 -3.2577596 6.0147905 -6.8414736 -6.3784947 -2.5797591 1.5900623 -6.365302 -0.27745184 -2.6411555 3.9176295 1.046199 2.6826687 -5.201272 7.25088 -4.2638893 -3.3772554 -2.3002365 0.11871213 1.8756974 4.155843 10.594078 -4.032711 -4.919012 4.3769884 -3.1662889 -5.4135118 0.08490652 -0.55950856 -2.6395884 9.149707 1.2889229 -0.5280227 0.35799953 7.713751 4.765176 7.227936 0.8182474 6.9646015 -2.5430436 1.3002183 -8.777311 3.6302557 -0.3632258 5.4618554 5.816406	9,10,18-trihydroxyoctadecanoic acid is an omega-hydroxy fatty acid that is 18-hydroxyoctadecanoic acid carrying two additional hydroxy substituents at positions 9 and 10. It has a role as a plant metabolite. It is an omega-hydroxy fatty acid, a triol and a hydroxyoctadecanoic acid.
195891	5.9821496 8.880345 -1.0597874 -3.7754443 -5.06022 -16.481668 -3.0495195 0.56462944 6.7018695 10.369976 4.619629 -9.874028 -5.7331924 11.769856 2.5503273 -0.29472 11.59112 -6.142363 -19.68143 11.683272 -10.711901 -14.563163 -12.71172 -5.4505277 -13.948551 4.9048953 3.2223358 18.060394 -0.7054106 -8.753506 1.252293 3.0505514 0.38021946 11.695474 19.17656 0.77996624 -3.75474 9.176825 -3.8923657 2.501179 -11.94864 3.5549853 8.727356 -0.13454194 -4.865943 -2.0168233 2.7162633 1.2591673 -3.2074864 14.828668 8.021577 -5.2843475 9.203731 -0.515632 10.210697 6.343917 -1.2040708 10.199952 -2.7905555 -0.90727526 8.267686 -11.785365 -1.7647843 14.63555 -8.428245 -1.8880672 5.0888495 7.399726 3.4734373 -8.065342 -4.241187 6.164169 -11.0157795 1.421505 3.6497617 -9.907225 -11.496453 13.440106 3.594864 6.095566 -8.192356 -6.9982576 -3.151956 9.940392 5.400681 -9.878574 7.8701153 -1.8192378 14.699224 -6.7871485 3.919669 -2.1573994 -3.6408088 4.68763 -3.4878623 2.7842097 2.4184206 1.1226672 -3.5108602 -4.9409723 5.6460075 -9.494438 -15.228845 -0.19623494 9.739765 7.2072797 -10.396717 -7.198748 -6.527376 10.585304 -12.045227 4.5794883 7.2367163 -1.1758544 11.928127 -10.727595 -1.224293 3.9496765 10.474839 11.4930935 8.01841 4.26403 -9.7985935 -5.1875525 8.583364 -19.418102 17.720383 8.835307 -12.530761 10.305585 4.627304 3.1390777 -15.023351 8.608579 17.755255 3.5355053 8.8363495 3.1072009 16.961666 12.518082 -10.033096 1.4639452 3.1505644 6.861307 11.098548 -9.351602 -10.722793 12.863323 -10.458592 2.7978766 0.9636767 -0.6119023 -10.269111 2.9552166 5.2854266 0.70557666 16.067112 8.91188 15.307604 -5.4399853 -18.251871 2.164328 -9.992627 -4.5931635 -10.021796 -5.2787933 23.369793 6.527515 -10.624834 -3.123475 2.1555269 8.404615 5.0053525 1.8558657 -4.371696 -2.361609 7.914462 15.504746 -5.2704115 0.6609563 -5.962612 6.1958833 -12.751986 0.9982341 7.128486 -0.2707753 0.57278645 -6.089928 5.0812035 3.8104556 11.500363 10.468219 6.702791 -4.32967 2.2505538 6.4355993 8.410927 2.5712068 4.109109 4.3386803 3.131093 2.1967902 9.139669 14.0171385 6.8790097 5.1159954 3.2554448 0.6065133 2.4999118 10.156914 1.9272703 -2.7136576 -9.908309 -8.195429 1.3840721 6.244844 -0.58672225 -5.4740562 2.1482272 -2.6857789 2.685187 -7.0862184 -5.8447585 6.1991744 -2.2408667 -11.472004 -10.078347 3.9457977 0.35868546 8.367387 0.54552805 0.17420354 4.187536 0.70715356 1.4402117 4.8758464 10.533806 0.603351 -6.376861 -10.592791 -8.211971 -2.69098 -4.979004 3.0282702 -1.5063984 -1.1091475 -0.65805304 1.7187915 -4.6845403 -7.6144714 7.4648066 1.8938264 -6.553247 6.6815195 3.337185 12.627369 7.1983232 -11.58885 -2.3443696 4.808437 -9.085461 -1.3668904 -3.4977026 0.6608979 -4.2240286 -4.4271584 5.7103095 -2.2077172 10.160981 -2.2905662 -3.239832 -1.1257508 -1.5376253 6.183172 15.597241 5.3605394 -2.5159516 -6.135775 -0.3502526 -4.584609 -8.11945 -5.3341913 4.181072 -0.33013526 4.5837355 -12.555784 -14.533797 -4.9528837 15.43752 5.098413 5.3480787 -6.072117 19.907654 -1.7948855 -3.5330167 -18.492916 0.37970284 -5.5969925 7.4884653 6.5788493	Hyodeoxycholic acid 6-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is hyodeoxycholic acid having a single beta-D-glucuronic acid residue attached at position 6. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a hyodeoxycholic acid. It is a conjugate acid of a hyodeoxycholate 6-O-(beta-D-glucuronide)(2-).
124202402	10.728207 24.111992 8.075983 -9.941916 5.6281657 -27.424816 -7.7549963 17.016174 0.6375311 19.010605 24.310307 -16.924109 0.45992702 8.836019 7.586238 -13.950918 8.559889 3.2010071 -39.02916 13.204469 -21.376707 -19.836302 -19.825987 -21.857058 -20.610592 12.444724 5.2400284 25.282585 -10.33693 -19.154392 -0.8887229 -6.4167247 0.17860577 18.611984 29.167511 11.606549 2.8911088 25.44053 -0.8882383 7.4582934 -13.102305 -6.2794065 -4.4228797 -8.919528 -22.35394 3.1239395 8.07573 1.3056562 -5.7271376 11.51828 27.71797 1.1598358 19.54386 14.000791 21.701101 -10.071736 1.4292517 -1.6495591 -9.289964 -14.224929 6.3074737 -18.197079 7.1014633 21.219315 -0.75811416 -0.7265719 9.321977 1.557689 8.920127 -6.3593135 2.4954247 5.5441456 -22.28616 8.650747 -1.9085815 4.440336 -21.503069 14.044519 7.801854 6.5959682 -11.541125 -10.448874 0.6801098 13.886705 3.6810105 -2.3661916 13.207672 8.412295 21.809536 -15.080995 -2.2172055 2.76703 12.226862 0.5188116 -10.052633 -1.0742334 15.281607 -0.52505046 8.023975 4.9413905 12.375191 9.436117 -14.96004 -1.226482 -6.9094033 1.7071435 1.6439191 -2.5916343 11.346777 26.455685 -21.677778 -2.7583227 -18.618519 -5.8687153 15.810966 1.2296665 -8.260459 4.229417 19.968838 19.684841 29.570765 -1.9307706 -22.87682 -0.4157848 18.703703 -38.54867 35.2628 24.603222 -6.2693233 28.556028 19.865503 -5.6142163 -20.3619 21.346031 31.468317 -0.36848533 12.021297 0.25334662 33.812214 19.435984 -2.7102108 -6.3891063 6.5721755 20.2457 33.87473 -31.362982 -6.9320974 34.218853 -28.83027 1.6368479 14.857331 0.95530736 -30.1876 2.3508365 -7.4021473 6.6862583 18.819006 26.139439 33.14627 -13.523474 -22.843613 6.484977 -21.917671 -14.863057 15.990748 -11.473701 29.919184 19.784477 -21.859669 3.0434518 8.238267 17.45859 10.829077 -5.348777 0.41753903 -5.526373 31.57129 12.350539 -3.43825 -8.546233 0.6516825 2.5864723 -10.496643 -3.2847636 16.380878 1.7940564 -4.318479 -5.2941246 6.834544 3.8445632 14.820874 19.988352 1.8272539 -2.797045 -5.845716 9.207849 5.8964505 -0.45118934 1.2289648 1.02278 -9.378416 -10.114312 13.170438 18.672344 6.6087723 -0.14103965 2.8482964 -6.7072353 13.46724 11.517158 -0.17244563 3.7545035 3.8920655 -4.5979123 0.5962429 8.944998 -2.9932985 2.7039425 17.287653 -4.139451 -5.281474 -2.268324 -12.981647 10.44058 -27.43708 -8.29307 -10.920574 -2.2480314 -2.001046 2.0386133 2.0413775 13.370395 -5.747267 -9.582528 3.2031157 1.9091444 27.300423 -7.2931247 -8.4842205 -9.423831 5.4530334 -2.1507814 -0.7693855 -9.212695 13.338082 2.7987533 2.4452598 -7.1776376 -6.467999 7.274998 20.36782 8.645379 4.4317946 1.7828821 1.9196436 6.154538 11.658653 -22.906393 -12.580719 -8.314976 1.1871753 -11.974625 -4.8173256 -6.116615 9.121405 -3.3345408 10.371866 0.93976223 16.716013 -7.992493 -4.454964 4.9215655 14.733871 0.18064699 22.29117 15.492232 -0.7876489 -13.267986 6.824121 0.15789972 -1.9181043 -3.2264833 -11.360725 1.1623671 18.964535 -4.1029153 -1.079344 -11.82916 14.504289 1.3373014 19.642998 1.2907183 19.730192 -6.4372582 8.375102 -18.520739 -0.57785696 9.859542 6.4741015 9.527796	8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of an 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA.
6441102	-0.46880847 4.1206293 -0.8229419 -3.34877 -2.8106976 -7.5608335 -7.6131463 -2.1428554 -3.6134663 3.1682236 11.55631 -6.3221693 4.6945953 6.854252 4.3056426 -2.318434 4.8799376 -0.51007617 -11.757545 6.831724 -1.2136309 -2.583462 1.0043517 -6.7143273 -5.0057406 -2.4574087 2.0430655 11.784325 -1.8617902 -4.779442 -0.4853802 -2.2461295 2.1852765 6.0107527 5.4808507 4.943661 1.5552578 2.4664962 4.001509 -0.43120834 0.7076504 2.7435265 -0.8452976 -5.7908206 0.881139 -4.226614 3.510238 -5.1383734 0.5365855 1.7906814 7.2121525 -1.1162654 3.04965 3.875257 1.3548181 1.8325408 -4.255512 -2.4260845 -2.2713795 -3.3673182 -0.97341263 -0.7187679 -2.4311981 7.2668896 -2.0302374 1.3908604 1.9562808 0.5129698 3.5677555 -0.2674364 3.3420548 3.2235963 -5.556791 0.7149565 -3.5291336 -1.4366786 -9.2153 8.328696 5.438751 8.328655 -1.6408936 -2.8215613 -1.0906854 3.640796 1.6868215 -2.8413649 -5.0143785 -3.7218769 8.803613 -1.3405517 -1.6529956 -1.5743479 3.9105942 3.6048658 0.44238263 1.0454811 2.1827672 -0.557394 -2.899909 -0.77933455 4.0113664 -4.467954 -5.41818 -3.546635 -0.47769666 3.9177206 0.19434032 -6.4059963 1.3880713 3.8304818 -1.2839174 -2.4976876 -7.95183 -3.8819735 2.273696 -1.5927893 0.7070769 4.7673144 1.2806909 3.7704008 4.685007 -2.8066874 1.9489594 -0.49947938 5.56422 -9.457027 6.886429 3.1573448 -2.3023612 3.6981483 3.2719746 -1.3697668 -9.025705 5.7029924 5.516652 2.269889 -1.2114866 -1.2021065 7.380361 6.555273 -2.329592 0.63604677 -2.1386673 1.1198635 7.7361016 -12.517996 -4.17086 3.4067307 -4.695011 0.48866838 1.5960926 -1.7465035 -9.0836115 4.506228 2.3428044 0.9089706 1.9644858 2.466614 5.1547227 -5.897811 -7.170035 1.9233907 -0.32309183 -2.9019156 6.025641 -2.6806624 8.752633 9.106335 -6.8687162 -0.36850792 1.1111832 6.009495 2.803916 2.1269407 0.88607526 -1.9181437 6.4537516 2.398099 -3.0102954 -1.3462994 4.136847 0.21352333 -5.8069935 -2.675049 3.0877423 -0.8465642 -9.917181 2.5388298 -0.71157134 0.7303511 4.2159915 1.9058121 3.4043407 -3.0922873 0.58937746 1.2760739 7.868444 -3.6162705 3.1483555 1.543369 2.173395 -1.3748442 2.377348 3.3604076 -0.13556655 -0.93254274 0.55112517 -1.6159134 5.354696 1.4326768 -3.1621566 4.1001973 3.3343492 -3.1727607 5.0184274 0.12443984 -1.3697951 0.70391655 2.0210056 1.0203524 4.0154667 -1.2123209 -5.959377 0.9541725 -5.8751006 2.3609445 2.5927958 -1.222749 0.57406634 0.46896654 4.551978 8.475798 0.03647691 -3.9202547 -0.25803643 0.46686926 -1.9758002 -2.1982946 -4.6194496 -2.268411 -0.93338966 -0.7643355 0.110600755 -1.4988871 -2.8746836 0.39560983 0.71075976 0.42127928 -4.866963 1.1022495 0.10843403 3.2929611 3.5284433 -1.5229908 -1.6565683 -0.95930105 2.117716 -1.3189266 -0.07262024 -4.0024133 -1.2790747 -4.72932 -5.150853 0.39079574 -3.6903923 1.5820261 0.98987633 1.8224096 1.7120528 0.6519549 -1.0734667 -5.2182846 2.955934 6.3280888 3.8004782 -2.5606387 1.4073622 6.104937 2.1008554 -0.5498487 -11.28989 1.0631609 -6.7804713 4.8937206 3.4705594 0.074976966 4.2603965 -0.17111287 3.3458388 0.5410435 3.6464465 2.903502 4.1643376 -3.1148424 2.008334 -2.6893845 0.044229925 2.262106 2.0758364 5.720802	Strobilurin B is an enoate ester that is the methyl ester of (2E,3Z,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylene)-3-methylhexa-3,5-dienoic acid. It has a role as a fungal metabolite, a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agent. It is an enoate ester, an enol ether, a monomethoxybenzene, a member of monochlorobenzenes and a methoxyacrylate strobilurin antifungal agent.
24645	2.1799803 2.5944233 -1.8978735 1.2791622 0.035801247 2.2611508 0.85728335 -1.6318979 -0.045957997 0.8845573 2.004953 -2.7209504 -1.8554733 1.9227777 -0.7275223 -2.601708 -0.30737105 -1.0180688 -0.86900973 1.6303811 -0.7398235 3.4869359 -0.6722064 2.4935727 0.20603323 0.7109048 -1.1251963 -1.3784151 0.4274194 -0.67140293 0.18204853 -1.159819 0.41979572 0.29407656 0.8424177 -2.1256793 0.23875993 2.8599012 0.54280466 3.3360865 -1.6774094 -1.6655498 -3.591342 -0.15486266 1.1605784 1.190921 2.783828 -4.5743027 -1.6153399 -1.9125605 1.2543678 0.6512434 2.1636677 1.1231356 2.744894 2.0556679 -0.47564578 0.7276808 -2.7614954 -0.36890537 3.7662187 -1.3803945 0.15233609 0.70424443 -0.23478273 0.77688897 0.22659808 4.1235228 -2.321045 1.005461 0.15041211 -2.2878902 -2.3587608 -0.9812027 2.009645 -1.2954746 1.262162 -0.55881655 4.165745 1.786676 0.10837563 -1.9052012 -3.6218095 1.6749852 -1.6456516 -3.2498035 1.6906244 2.448022 1.8460617 2.116491 -0.60592383 -2.36099 -1.976362 -0.31948072 -3.114292 2.3265252 2.739549 -0.17311078 1.2042198 0.24290437 3.5105402 -2.0941193 -3.2138937 0.82088363 -0.78911155 -1.5565909 1.4631506 2.7190242 1.6983556 -1.9624916 -1.545685 2.5665307 3.7117739 0.7211505 2.9818025 0.86220753 -0.72786564 -3.4641354 -1.5615945 -0.757217 2.2741702 -1.6018212 -2.3196492 0.47955677 -1.4772031 0.42829204 1.0943344 0.26196426 -0.80510783 1.1530701 -0.55299187 1.0060278 0.09780412 -1.0137382 0.46350378 -0.7630565 4.0783696 -0.009947076 -0.14400218 -1.3587852 -1.3389331 -0.17641982 0.06066763 -1.2530001 0.86306566 2.007559 -0.25849697 1.1018196 0.3195161 0.34861833 1.3594514 -1.4624705 -2.5531175 -0.33271343 -1.9288772 1.905858 2.484791 0.49270567 -1.6264286 2.504622 1.494403 -0.36442468 -2.3658504 1.0332819 2.09577 -1.9361019 2.1975222 0.72433805 -0.6112484 0.13889727 0.50671077 -0.9026638 1.2789626 1.0959417 0.47483703 0.67427194 1.4478828 1.0927197 0.8498297 -1.3177882 -0.18339847 0.5175657 0.5042697 -3.6591592 -0.09071597 -0.150343 -2.2521248 1.7158743 4.793791 -0.1823332 1.8013853 2.6415648 -0.52367634 2.048967 -2.211888 0.3019268 2.42204 -0.20945439 0.8169534 1.5769079 -0.3738956 -2.5664363 1.1507515 2.4954345 0.7309473 0.032241434 1.133033 1.6394968 2.1247437 4.2754617 -1.930817 2.1328354 0.6697806 0.28611916 0.45168543 0.11622235 -1.070849 1.8491797 0.4823236 -0.06546303 -0.47477096 -5.9406767 1.0997136 1.7273357 -1.0020136 -3.31446 -0.010481574 -2.6739259 2.7894597 -0.45734727 4.1255465 3.3100767 1.1633632 3.372258 0.9586891 1.610433 0.20046233 1.4267776 0.19808096 0.94900286 2.3028502 -3.6228871 -3.5858366 1.5709003 -0.51596946 -1.979818 1.4085569 0.82798713 -2.8196688 -2.0290127 0.043222748 1.6592375 1.8368566 4.7192535 0.58354646 1.4321878 0.15972239 -2.1254497 2.5341022 1.0167481 1.6547401 0.8833532 2.1843998 0.13297747 1.2409976 -0.9264083 -0.78840435 -0.899666 1.3917782 1.4163321 2.368101 0.91665065 2.0796797 1.5234164 3.4918818 -2.6280694 2.239359 0.14289515 -1.5861883 0.053260878 -0.6682977 -3.9986312 -4.11657 2.1003761 3.34521 -3.8845491 -0.10264629 -0.7249867 -2.1221337 -0.2004947 2.4147415 -4.795965 4.2025523 -3.5897326 -0.31838387 -4.157103 -3.3304162 1.3382211 3.8372505 -2.40578	Nickel chloride hexahydrate is a hydrate of nickel chloride containing nickel (in the +2 oxidation state), chloride and water moeities in the ratio 1:2:6. It has a role as a sensitiser. It contains a nickel dichloride.
9552081	-4.8743777 20.876902 -7.877902 -13.058655 -0.6879048 -26.419815 -21.714224 6.8713894 -15.962935 9.118852 17.204426 -27.44903 -0.026273519 0.62455386 -0.28919262 -3.0037868 0.57367444 -3.6988344 -39.060345 12.7007675 -17.658201 -11.066397 -3.7001646 -21.18245 -3.8571167 6.7345047 0.70103216 16.043127 -11.722995 -23.240488 -1.4619908 -8.122268 1.8617474 16.351547 8.713081 13.031326 -9.300074 14.017986 -1.1772804 11.878636 -16.62533 -0.43049282 -5.8369975 -6.0975833 -16.514898 -3.1013122 4.8997064 -1.5414591 -12.602018 16.533167 15.527418 6.2649927 8.669655 7.857758 9.542729 -0.041374028 -1.8426383 2.3627827 -10.862222 -7.517519 3.9861069 -13.394127 12.147544 14.484115 -5.771895 7.5896306 11.274963 5.535364 -9.350042 6.5892286 9.70782 15.72694 -15.687308 3.4161 -12.384423 -3.4272962 -9.6523 4.5426326 9.963158 21.45325 -10.628422 -15.222059 -8.675057 12.714511 3.5904334 -13.138587 6.326259 10.342516 25.054317 -0.97083336 -3.5265145 -10.030016 -4.844316 9.529909 4.2335668 8.7670145 -1.8624834 -4.1124396 -12.131746 7.5060143 10.136233 1.7523967 -17.744923 -11.812328 6.002407 -7.449774 -3.9129133 6.4158993 -0.9270779 9.579088 -12.227229 -8.6727705 -14.829211 -3.9659617 13.119621 -10.111153 3.185521 9.250475 3.1756809 16.341284 6.564378 -2.8486333 -17.182592 -2.3442235 9.427082 -11.292389 18.31114 27.06445 -2.2871578 5.3990383 18.537964 1.4287933 -14.459652 14.368156 15.4847975 -6.9363747 -8.257207 -4.8429093 25.706736 1.3288214 -7.6619887 -5.3555584 4.771715 9.410856 29.018427 -26.09005 -10.479132 17.173548 -17.07389 2.457349 13.65553 -4.867655 -18.107159 4.239505 3.4883761 3.5923643 18.002655 12.1035795 14.748078 -8.915451 -14.284831 -3.2065332 -10.413182 -10.603181 13.346283 -6.718348 34.47924 7.235305 -6.5776653 0.6167897 -5.609105 10.265983 11.52594 -5.3246636 0.21568683 -5.230363 27.445257 13.882297 -21.463192 -22.656773 7.9637237 -4.829344 -18.985012 0.4818107 14.430837 6.8364787 -9.9166565 -1.5698417 9.337325 9.635861 25.162228 12.454629 2.0858946 -5.9302254 -10.097946 5.4990106 9.854425 4.0969725 3.3102415 -7.741097 -5.33107 -13.610645 7.5645514 7.61712 8.73372 -3.4876876 0.2731751 1.1500455 14.4846325 5.4025097 2.0057428 10.718963 5.989246 1.323478 8.035712 8.746488 -13.349128 2.5662506 11.223509 -5.991247 1.4652433 -9.273467 -9.141504 6.106536 -25.817665 5.999048 -1.5792377 -6.692981 -11.622914 9.315693 -0.3037515 13.430467 -7.184919 -2.9155092 1.6228317 0.15756205 6.6733904 -0.06194216 -6.9429517 -5.749821 2.9279644 -6.9256406 1.3913096 0.7235128 6.8013716 -3.4069567 4.7502623 -4.587388 -6.059899 13.075356 15.237051 9.202959 1.3074939 11.75625 -5.3741283 1.929363 11.147505 -12.319953 -1.6867139 -3.3440497 5.008241 -12.258034 -5.2787585 -1.2676553 -3.5314791 0.92723393 4.2440042 7.8765373 12.329005 -4.8473616 -2.6794348 -4.180674 -2.0317645 9.567853 21.147364 5.4424596 -1.2940123 1.1034257 3.2490523 2.3085368 -12.822757 -12.844603 -1.2707732 5.5101995 20.812206 -3.6058724 3.5324926 -0.67733705 11.691051 0.47277647 12.378012 -4.409541 17.461637 -16.226374 3.2016706 -17.07183 -0.15923738 7.583565 11.671563 11.790687	Chlorhexidine gluconate is an organochlorine compound and a D-gluconate adduct. It has a role as an antibacterial agent. It derives from a chlorhexidine.
5082939	-0.12526289 3.9547086 -0.61925864 -1.9243652 -0.8883984 -3.7971854 -3.0391872 2.719896 -2.1641786 1.7450958 3.5357182 -2.0971518 0.67344916 2.8843136 1.1731565 -2.395185 1.6896605 0.60707134 -4.258938 2.1497743 -2.8298998 -1.8825539 -0.9629333 -3.6932192 -0.55791163 -1.0139111 0.63931376 3.3248036 -1.1483068 -3.2545578 -1.6354259 -2.4394512 1.0877445 1.4022716 1.6802316 3.838512 2.7989187 1.4527241 0.03834769 2.4735312 -2.376835 0.4687337 1.6202157 -1.4160302 -1.6586186 0.77054775 3.6158454 -1.9817039 -1.8451496 0.0067095906 5.064879 0.0087863505 1.7941825 2.1058373 -0.47411168 -0.7569681 -1.845418 -3.1314056 -2.6352844 0.7659156 0.0960221 0.5757166 -0.86387223 0.54771674 -1.4787884 2.926662 0.062180877 0.72515047 0.05048187 -0.43618655 0.88357806 2.0912604 -1.8747077 -0.68163466 -1.9584216 -0.2902447 -3.3128498 1.952752 2.6361258 4.0300407 0.27231503 -3.1370893 1.0242975 -0.005978301 -1.2821984 -1.2182957 -1.0845104 -0.5456498 1.6105952 -0.2071582 -1.2013268 -1.7846602 0.050291643 1.2905688 -0.85232496 0.39481145 0.9148191 -0.6379349 -3.9699585 -0.93495935 -0.3807383 -2.1413033 -2.499121 -1.7619876 0.33932543 -0.1769178 -0.19563633 -2.8778048 1.6293277 -0.19902769 -1.0484227 -2.3067014 -2.9081724 -1.5953985 2.5150735 -0.81367856 2.1124012 1.0039289 0.9547051 2.7227795 1.7390456 -1.5733316 -1.9155494 -1.331134 3.3392684 -3.5681977 3.240386 2.454931 0.5918294 -0.67042315 3.0416594 0.40023288 -4.1739035 1.3071086 2.2378767 1.9736886 -0.4468794 -3.8728476 1.4294713 2.834706 0.25465718 -0.34737688 -0.78266895 2.2574995 4.718735 -3.0110717 -0.26155978 1.391455 -1.6135544 0.067883305 3.788462 -2.3706234 -5.845234 -0.374994 0.42529 -0.5513409 1.6013205 -1.2898393 0.8697084 -3.0899682 -1.8366735 1.1883075 -1.0675098 -0.885205 2.7352571 -2.4249823 4.4224253 1.8117015 -2.446118 -1.250169 -0.3131655 0.10188021 3.0172348 -0.5429187 1.5457038 -1.1624032 1.9624187 0.24830061 -1.067232 -1.0932338 4.522397 -0.54926753 -3.1929886 -0.83956504 0.62321293 -1.35308 -4.3858566 1.0673532 -0.8814446 -0.2148065 3.9431427 0.16063407 0.36871764 -0.610747 -3.226834 -0.65935785 1.642616 -0.2045045 -0.6755251 -0.6021336 -1.3891877 -4.0391326 0.30731463 2.3442948 0.4287926 1.1969159 1.8200274 -1.111947 4.277658 2.207057 -0.86561006 3.0358794 1.4427284 0.39576727 2.9402533 -1.0217557 -1.4377272 -0.389845 0.47593108 -1.622008 0.8436242 -1.521094 -3.8975377 -0.5756699 -3.2120337 0.5856676 2.7382994 -1.043865 -0.32143158 -1.722528 0.4447376 4.33204 0.4965967 -0.78888154 -0.2079536 -0.8833587 -1.2113904 -1.6938928 0.32810467 -0.009522527 -0.0359499 -2.4660892 -1.3504279 -0.14294171 0.3546945 -1.5390663 1.2762734 1.937426 -2.309145 1.8309267 1.8947607 3.096066 1.9043008 -0.7709944 -2.0675673 -0.7850826 2.6696212 -2.2694056 1.1939814 -3.1753445 -0.12807722 -1.9911904 -2.5883036 -0.4640537 -3.7731 -0.35499534 -0.1626893 1.2531872 1.5957503 1.9384196 1.3834547 -0.39759415 2.2832718 5.1218047 3.3792105 -2.1081793 2.8713791 2.6056721 -0.60731024 -0.6978748 -4.442597 -2.5849593 -3.172734 2.7338529 1.8530806 -1.2243595 2.6268015 -0.76271755 1.6165287 0.089173004 2.3993843 1.0097082 2.4814034 -1.0290362 0.8603877 -1.1417719 0.106917456 0.5498414 0.9373013 2.2280366	2-formylbenzoate is a benzoate anion arising from deprotonation of the carboxy group of 2-formylbenzoic acid; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite and a mouse metabolite. It is a member of benzoates and an aldehydic acid anion. It is a conjugate base of a 2-formylbenzoic acid.
38	0.015990756 0.20106843 1.0064913 -1.0041189 -3.6854463 -2.3775167 0.3959382 1.3230639 -0.5696792 3.19423 1.2947086 -1.018783 0.77083814 0.22173452 -0.07706341 -1.5415907 4.3859744 -0.2959761 -4.816096 1.2843517 -1.6985946 -3.020626 -0.2607574 -4.1381655 -2.6036375 -0.7889646 2.0127912 3.9517581 -2.2990346 -2.2178204 -0.6413219 -0.46190265 1.5669761 4.615748 1.8462676 3.0748804 1.3841842 2.0185773 -0.005893007 3.364918 -1.350372 0.73022085 0.43455732 -1.4580259 -2.1639483 0.9876368 1.7825971 0.38544112 -1.270016 2.469328 2.333425 0.6638864 1.7915179 0.98627216 2.0088718 3.4100826 0.46651816 -0.12723328 0.37028697 -1.775156 1.6996075 -2.6886778 1.8259012 2.9000163 -1.7730688 -0.056281522 2.2263494 0.52562606 1.1402332 0.71663165 0.8072697 3.2125876 -3.837915 1.3285906 -0.35489213 -0.8571932 -2.2766922 -0.06891343 1.2964888 0.921286 -1.5372676 -0.92480206 0.07792497 1.9935851 2.0789998 -1.9727397 0.50248504 1.710663 1.9004567 0.21485345 -0.44274366 -0.6677242 1.0238074 2.7125869 -0.23540439 1.4761707 2.0953228 0.61596596 -0.5474759 0.24947585 1.638902 0.45430046 -0.5281377 -1.1601256 -0.7644663 -0.36009067 -2.6432831 2.2296796 1.13123 3.4097316 -1.4680341 -1.7741222 -3.1447196 -2.4044373 -0.6680576 -0.10108714 0.1816659 1.4824878 0.018742587 2.186323 -0.18418002 -0.038277134 -0.67427856 -1.4516655 -1.2502502 -2.008894 3.354761 2.7393806 -0.6127025 3.6989005 1.5650698 -0.68180746 -3.7275226 1.7523576 2.1791153 0.56268275 -0.2367104 1.6737453 5.6942058 1.1448921 -3.6773815 -0.8077146 0.54286 2.5770082 4.7310896 -5.9222198 -2.7604578 2.6756673 -1.9857073 1.7432792 0.017233104 -2.12261 -3.171779 1.8051308 0.2929895 1.0028294 2.3074753 2.0487502 3.5962334 -0.6926534 -2.6211026 0.8972096 -1.5355328 -2.0556972 -1.3586665 -0.3691254 5.172244 3.4728103 -2.6595867 -0.45030832 1.5419954 2.979741 1.1925935 -0.14029069 0.52099985 -1.4984431 4.6845803 4.1930604 -2.13627 -1.2348396 2.3043976 -2.539947 -2.4262042 1.6982533 0.75340056 -0.27669424 -1.882441 0.9316802 0.38765562 -0.08894922 2.2915678 1.7575223 1.8158917 -0.9459508 1.4187078 2.2701478 1.8821507 -0.75222635 0.85484964 0.29539806 -2.4707031 -0.45790583 1.1114161 2.4460316 -2.4341717 -0.4829143 0.54582024 -0.18061186 1.9356902 1.4238257 2.1995413 1.4262443 0.023543343 -0.24758044 2.640954 0.94577944 -2.6933517 0.61301583 3.175576 1.1471212 0.47242305 0.8248654 -1.9979006 1.8722746 -4.0418563 -0.85766095 -0.59044445 2.6968985 0.044895276 0.59493124 1.1216795 2.3865037 -1.7725867 -0.39521843 0.20728087 0.71812326 1.1242812 -0.4044866 -1.8709888 -1.7682457 0.8521273 1.7961068 0.44867584 -0.9658015 0.70675915 -0.6105212 -0.012100726 0.05564986 -2.354317 0.23619162 2.5308685 2.774766 0.6348304 1.5897243 -1.2997822 -0.80388063 0.8457721 -1.6577446 0.33955604 0.12174384 -0.62131596 -1.3264651 -0.8749149 -1.8769118 -0.38445956 -0.5359243 2.532616 0.28088397 1.8946035 -1.6129445 -0.21379319 0.36748895 0.9575223 1.9891386 2.4417062 -0.52659905 -2.6471972 0.5297741 -0.80081034 0.32742012 -3.2260396 0.44033456 -1.6367466 -1.1694143 1.6560519 -1.371273 -0.84541506 0.095176585 2.4547484 1.9381206 4.307539 -0.9520066 3.8453622 -2.1400943 -0.8554201 -3.7476885 0.35729325 2.3119955 3.2161245 0.9067149	2-dehydropantoic acid is an oxo monocarboxylic acid that is 2-oxobutanoic acid in which both of the hydrogens at position 3 are substituted by methyl groups and one of the hydrogens at position 4 is substituted by a hydroxy group. It is an oxo monocarboxylic acid and a hydroxy monocarboxylic acid. It derives from a pantoic acid. It is a conjugate acid of a 2-dehydropantoate.
443469	6.34048 3.6339443 -1.7099364 -1.5555257 -4.3437953 1.1252036 -5.4896765 -0.35684574 -0.6904943 7.2732844 8.447511 -5.6335764 -0.44752282 11.291415 2.5843828 0.034329325 12.73547 -1.5967121 -4.854843 3.6727586 -3.2878914 -6.6293187 -6.9444885 1.0058317 -7.2168794 1.3737845 -0.79151624 12.636675 -0.8005547 -4.6990714 1.741195 1.7942127 -2.351244 4.8161855 9.682172 -0.66954345 -0.11735839 3.2197132 -3.4681091 -0.4544493 -4.873383 1.1294732 12.813334 -2.1383016 -1.1704841 -1.7632391 1.5702989 -2.4691863 -2.5914233 1.7112428 5.1093464 -5.1411543 3.2313905 0.890607 0.012477208 8.621711 -0.8938453 6.795466 -1.2231121 -0.081043944 6.356373 -5.593136 -4.1065125 10.91403 -1.5627337 -2.2797205 1.323905 2.4531598 2.747224 -3.537175 -3.903103 0.055269398 -4.693003 -2.1681218 4.69218 -2.937016 0.7854675 10.324866 4.61916 4.7417426 -2.6151693 -0.76756823 -0.24581319 7.7771697 2.5269501 -4.2299867 1.0617547 -6.0122986 10.615212 -3.6574988 3.3656127 -0.6728371 -3.355183 2.1142204 -1.076293 4.602561 -1.6793877 1.9698118 -5.135398 -1.4253352 1.7178345 -9.457547 -4.782844 1.5327271 3.2347195 5.383329 -5.2792606 -7.921193 -3.0805964 7.0150003 -5.692862 4.27697 1.5586122 -1.1771201 3.7431726 -3.958375 -1.4550898 -3.4476676 4.6899714 7.4823046 1.524633 3.3518648 -1.5691388 -1.449309 7.484066 -8.430207 6.242269 0.008899391 -1.4942577 5.6370487 0.43834537 -0.46668643 -8.371878 0.7138094 5.6366606 3.3394098 3.1146505 2.5386405 6.811019 5.6474996 -4.5632577 -0.17137383 1.4014854 4.356502 -0.8295066 -4.417167 -6.1239977 4.6347237 -2.9229443 -0.41968727 -6.420256 -2.1602252 -5.706804 3.482596 5.5326724 -3.1483195 0.63933384 4.4723134 5.648739 -3.354299 -1.963555 2.9115365 -4.6817627 -2.5896544 -9.708248 1.2745702 5.0410104 1.9750607 -2.68077 -3.0975406 -0.3335292 3.9312623 -1.4310535 -0.28186283 -2.548027 -2.4109006 -3.4223127 3.549775 -0.5515233 3.1264343 -2.2229974 4.038713 -4.679319 -0.61775446 5.3557734 -0.6887702 -6.6453943 1.4676996 0.9325241 1.4872143 6.92734 3.773149 3.393265 -6.205112 2.8253968 1.0301226 6.504605 -2.4982874 2.4355233 3.7785294 3.2787704 1.8124704 4.58923 6.2772145 1.6908152 3.4432397 4.387996 -1.7502382 1.9090725 4.299323 0.01059882 0.114332944 -4.09834 -5.9655795 3.8679848 -0.14833887 0.9206445 -4.704172 0.30047762 3.5563252 6.0944366 -3.3487306 -4.0539293 -1.4613446 -0.109223425 -5.9870186 -1.621946 -0.12295018 1.0979576 5.2226624 -2.395684 -1.0542765 6.0273504 -4.223468 2.7187538 2.8296244 2.4895186 -0.7322888 -1.2590071 -9.017186 -4.658473 -0.97946 -4.0429068 0.9740444 -7.430464 -0.9435688 0.0691444 5.5322413 -3.9333498 -3.3382595 0.7521963 2.393408 0.18981454 -0.071812354 0.62371767 6.7192783 4.93687 -3.2068937 2.1149147 -2.5480382 -6.86385 2.8443499 -6.4203095 -1.7386378 -6.003623 -4.436859 2.5127394 -0.83536655 5.1936207 -0.28894532 -0.31959382 -1.9150484 -2.8205235 9.263675 3.7855382 -3.4244728 -1.7507987 4.0762243 -2.4044702 -6.9876914 -11.529146 -3.1178005 -2.3081155 1.1992947 -1.1128092 -5.0028887 -10.319903 -0.5659205 7.682569 4.0856977 3.8111792 -0.1493357 9.502247 4.7483325 -3.2240946 -8.610034 1.7243103 -1.7651066 -0.45009178 6.016734	Isopimara-8(14),15-diene is a diterpene derived from pimarane by dehydrogenation across the C(8)-C(14) and C(15)-C(16) bonds It has a role as a metabolite. It derives from a hydride of an isopimarane.
60825	1.0792938 5.399523 -2.949892 -0.06534054 1.0389627 -6.7318425 -3.1748834 2.1415188 1.3269219 3.5035057 2.6981459 -5.0492067 -1.7187591 6.1194797 0.017793246 -1.6768832 1.6033671 0.25211617 -8.221242 4.1635075 -1.8457125 -2.5292077 -4.47835 -1.3542027 -3.0771875 0.7177062 -2.187028 2.4398139 -0.03818626 -4.9384184 0.5105561 0.77905977 1.312361 3.95769 5.063405 -0.19029857 -0.6415881 1.0680859 0.18969713 -3.0239239 -1.5677885 2.3818667 1.4167495 0.9544475 -4.071375 -0.16535762 2.0445008 0.44351295 0.22550493 1.6697173 2.9636335 -0.4042351 2.3466437 1.4845102 0.921755 -0.27216223 -1.109321 -2.4873898 -2.2663174 -2.277485 1.4586744 -1.9445834 1.5578976 2.705964 -3.3476408 -0.61900043 0.2201235 2.606453 -0.64576197 -0.8770845 0.5767514 2.4562705 -4.8386903 -0.44285703 -1.4016755 -1.2248245 -5.2405405 4.811494 2.565601 1.9223939 -0.88339394 -4.631741 1.1102475 3.2203834 -0.44693154 0.41070452 4.0996037 2.053142 5.230706 -4.402496 -1.6977433 -2.987414 -0.031075135 1.0226893 -2.8214097 0.7949627 1.1701555 -1.0572889 -1.2603965 -0.19643159 0.61608016 -2.687121 -5.427542 -1.0059949 4.289175 -0.17518076 2.0400054 -0.9201425 -0.52537686 5.286812 -3.0823197 -1.1875952 -2.5972247 -2.5081441 6.53338 -1.9614079 1.2622006 0.23132244 3.3735404 4.0380893 4.1500387 -2.4239004 -6.7011924 -0.28105104 5.2382293 -5.11286 8.272001 3.9241967 -0.64024985 5.6637096 1.8372442 1.1476731 -6.710085 5.189189 9.069707 0.09698588 2.8640723 0.08149225 3.9051218 4.992227 -0.34798944 -0.16621694 2.293779 2.3972547 8.962853 -0.94674087 -3.5858526 8.190044 -5.938253 1.4504325 5.4314437 -1.0452012 -6.18344 -0.3014068 -2.3706396 1.3126851 6.154691 4.1562243 4.2417283 -5.586818 -2.0398507 -2.6771278 -8.686262 -1.8736572 0.52994025 -4.0378866 11.962809 3.3066392 -1.5245006 -1.0831264 0.87976503 -1.2803001 5.8954816 -1.7554426 1.6467805 -1.4556787 4.6239367 1.790364 0.8136542 2.4571438 -1.0933111 0.03000423 -1.7095089 -2.2887378 3.6665044 -1.5182651 -0.40177357 -1.1453445 1.2757945 -2.5157797 7.615864 -0.49401277 0.8025547 -0.19500978 -2.5664053 2.7212858 0.45286077 -1.175115 -0.570756 -0.6832471 1.1830957 -4.564793 2.158249 3.4331324 3.0574567 1.040737 1.0787119 -4.2517276 2.8020256 1.5874689 1.9547572 2.5455017 0.9896351 3.9946938 1.1152943 4.6536713 0.71100104 2.9509604 -0.893398 -2.5636835 1.2376685 -9.063074 -1.9289925 -0.12955049 -5.3453135 -3.2500062 -1.802735 -3.1950285 0.33486173 -2.0707726 1.7521307 3.0470243 0.9684194 1.3738799 -2.1957576 0.7084891 2.7109756 0.700425 -0.59195125 -2.2183106 2.481516 -5.749762 -3.8707824 -0.15334672 0.038825184 -0.5939613 2.350954 -1.8334217 -1.4532008 0.286421 4.3268466 4.1582313 1.1091629 1.5331552 0.82851976 4.8868065 1.093158 -5.5855284 -2.4032023 -2.8517747 -2.158966 -1.0022057 -3.2868388 2.3591695 -0.44625703 -3.096356 0.92181885 1.78358 1.9538332 1.8674803 -0.69481397 2.4083009 1.855533 0.75260025 6.8437495 1.0595225 3.1934602 -2.0655165 -1.2269882 0.392228 0.80448395 -3.8857913 -0.8628895 1.5652014 2.8493047 -3.782744 -0.6854064 -1.6837988 1.3740982 -0.15077356 0.81658363 -2.659434 6.8149714 -2.1239579 0.75973827 -5.6083846 -0.39813522 0.62493 0.4131952 0.9813147	Lamivudine is a monothioacetal that consists of cytosine having a (2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl moiety attached at position 1. An inhibitor of HIV-1 reverse transcriptase, it is used as an antiviral in the treatment of AIDS and hepatitis B. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug, an anti-HBV agent, an allergen, a prodrug and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is a monothioacetal, a primary alcohol, an oxacycle and a nucleoside analogue. It derives from a cytosine.
11110480	4.040462 7.2735615 0.8930796 -6.537453 -1.8630748 -6.0228567 -4.2763143 4.5751886 -7.5524435 6.082871 8.153835 -7.2793436 4.2154775 0.5605397 0.75706005 -5.1604238 4.5002503 4.502018 -11.214947 3.0540082 -3.2718115 -5.309315 -1.1151767 -10.602338 -4.7520757 5.41153 4.4971256 11.070259 -6.0707445 -7.334873 -1.3242221 -4.7335505 -1.9011214 6.301631 10.316745 7.4562845 -0.90155494 8.504046 -0.9647608 6.677524 0.12222253 -5.876689 0.007069275 -0.9418717 -9.240158 3.6027105 -0.9711326 1.8354812 -3.0676355 3.3252518 6.707289 4.611884 5.5337753 6.1758766 1.8390607 -4.3683987 -1.0823348 0.20716827 1.7820861 -4.2533693 0.37690988 -8.930333 0.34729052 10.404485 1.9792383 1.0177997 2.3150282 -0.30274284 4.776926 -5.981057 4.673242 0.73781645 -6.0253224 2.1963518 -2.20443 1.2620021 -4.8248343 6.271008 3.4020457 3.248186 -5.0710697 -1.1284702 1.6977745 8.699988 1.7750399 -2.440163 -1.6335243 0.8783709 10.108358 -5.7419224 2.258221 4.0822706 6.723607 -0.33927944 -1.1866577 0.81531525 -0.21757427 -0.54689 0.3008952 2.9461918 4.1756196 1.0518763 -6.1334934 -3.3918533 -5.947369 4.926071 -2.5174723 0.84667957 3.5158615 6.5946007 -5.068196 0.904337 -10.815108 -3.6550975 -1.4601094 0.09984109 -4.77499 6.545591 4.9018874 9.807514 10.737436 1.1017804 0.6304568 0.5031759 5.9367766 -14.681896 8.3877 11.172211 -3.962719 6.776754 9.961055 -4.959938 -4.7315865 2.7549815 7.408583 -4.841239 1.9023786 0.8208544 13.669114 2.8132763 -3.0302444 1.340512 1.9404846 6.279469 8.416562 -15.058451 -4.2557416 7.669376 -6.8256726 -0.18491504 -0.99123454 -1.841461 -9.740514 3.0333166 -0.87778884 0.34926942 2.191661 8.758462 13.474029 -2.4809344 -11.804955 5.9129047 -1.1507217 -5.7146683 7.1633797 -0.664244 4.715784 8.785969 -4.476616 5.2190647 0.49162543 8.750191 -0.1782999 2.7328708 -2.654563 1.7338836 12.672255 4.765439 -7.3408604 -7.8452334 2.9370193 0.80247223 -7.615527 0.6593589 7.076678 4.3373938 -5.3022547 -0.92233294 3.241767 7.1315937 3.7791028 11.508727 0.6768059 -3.2603476 1.9689693 4.511676 6.22476 4.0783825 5.306266 1.1395099 -2.2209258 1.2070079 2.4282079 1.2480578 1.8784982 -5.084666 1.2988615 -2.9594412 4.0770893 -0.45344695 -1.5986984 2.5066462 5.9760175 -8.327658 4.322489 -3.643163 -2.5354052 -6.0641556 7.173649 -3.4831152 -2.6871438 9.26764 -5.4932075 5.053915 -15.060899 4.104988 -6.158337 1.6828117 -4.872296 5.5361524 3.3262513 1.7455281 -1.8135518 -4.9932427 2.942427 -1.4159813 7.5446877 -3.153122 -6.2514315 -5.890306 -2.8921442 -1.379873 1.4142511 -3.1072145 1.6119194 3.120885 -1.9943845 -0.6314562 -5.0053234 8.179009 8.181636 1.1315408 -1.1715348 2.4055493 1.7262254 -4.8157673 9.868517 -2.7256362 -6.995534 -5.055542 4.035311 -6.8432093 -3.234374 -3.4493666 2.7313116 3.2531245 6.527001 -3.5727465 7.3116493 -3.705483 -4.0650177 -2.0573928 1.8752985 2.850516 0.512133 10.356096 -1.8600355 0.78650916 4.718383 -4.3047185 -7.7153287 5.4817553 -2.087521 0.72038203 7.0596824 4.7593584 0.64383 -2.2723815 7.6135373 5.981027 7.062287 1.7640233 4.638287 -1.6175894 1.9038246 -3.5689614 3.0592165 1.7206594 3.5949304 3.4052794	10,11-dihydro-12-oxoleukotriene B4 is a hydroxy polyunsaturated fatty acid that is (6Z,8E,14Z)-icosatrienoic acid carrying hydroxy and oxo substituents at positions 5 and 12 respectively. It is a nonclassic icosanoid, a long-chain fatty acid, an oxo fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 10,11-dihydro-12-oxoleukotriene B4(1-).
5283158	5.4030457 10.206547 0.17844246 -7.0587506 -1.6386762 -7.4287434 -6.3860316 4.09938 -9.453427 6.0214763 9.911683 -8.413633 3.889965 3.2972772 1.8242304 -5.097064 5.023368 3.8048596 -14.009064 4.647084 -3.9663086 -5.6392474 -1.2619462 -9.860399 -6.2470245 4.700276 5.971652 10.881515 -6.262404 -7.2517056 -0.6324388 -3.6371233 -3.5788317 6.1025653 12.79009 8.099994 -0.092720784 6.2985106 -0.8987983 4.964045 0.83656454 -5.7785363 -0.36742422 0.18805562 -8.502506 3.8878586 -1.2992312 1.7712702 -2.5764966 2.8033295 7.0009804 5.785469 4.477494 5.6453857 0.7590377 -3.9825673 -1.4309896 1.2532375 2.2358918 -5.167108 0.7457182 -9.160996 0.93849194 9.901543 2.275596 1.1427203 2.9283795 -0.6029272 3.8721807 -7.5536947 6.1634808 -0.40851974 -6.458114 1.601239 -2.5170631 2.2722003 -5.362777 7.152221 3.11133 4.4571986 -5.2061687 0.2755046 2.237345 10.07843 1.6617334 -3.3872392 -2.506899 -0.6494439 10.521894 -4.8487844 3.2225645 2.4107606 6.223971 -1.5773119 -0.53961205 2.3939817 -1.8288594 -0.3495766 -1.0156002 3.244 4.9554777 0.81992674 -6.3134694 -3.5077572 -4.706441 6.128535 -3.9475296 3.582928 2.7973063 5.9982824 -5.6844964 -0.575684 -10.36664 -4.860003 -0.91981035 -0.69003296 -6.874061 7.8869576 5.568304 10.038624 11.400785 0.91159946 1.3563337 1.9016839 6.592394 -14.542468 8.821356 11.129923 -5.1165214 5.923781 9.517131 -3.846578 -4.501215 2.356759 7.7972116 -6.5166454 1.4965041 0.5672465 12.962067 2.0105002 -2.3750424 0.90876323 3.2299106 6.017061 8.696744 -14.350065 -4.3896995 7.183067 -5.824249 -0.8748962 -1.4159518 -2.7532797 -9.640706 4.370175 0.021239132 -1.5675642 0.33587375 9.28364 12.635309 -1.4749731 -9.863615 6.977078 0.30521277 -5.22592 8.11148 0.32813185 5.137196 8.710845 -2.614828 4.534094 -1.4272842 10.654714 -1.3424202 2.514181 -3.4761024 3.1004589 12.68446 4.589572 -6.726323 -7.5152235 2.7696233 1.0444229 -9.132659 -0.2382503 6.639616 4.3139305 -5.203796 -2.1915734 4.0544786 7.0398664 3.938101 11.188192 0.9998257 -3.8801987 3.9926293 5.740015 6.841423 2.9511793 6.2415257 1.405868 1.2913253 2.157819 0.8378301 -0.101403974 2.6344762 -4.456221 1.3957742 -5.385787 5.2242565 -1.7795277 -0.45541525 2.9604025 6.521339 -7.3863506 3.9604216 -3.1881757 -0.42182854 -6.1887984 6.024602 -4.0383735 -2.8234122 7.7635384 -4.321377 4.3227654 -14.171385 3.7484787 -7.8698125 1.2277442 -3.7710834 6.6842256 3.2358608 2.2331839 0.2807478 -4.175862 3.8293304 -3.3176444 5.66813 -3.555438 -6.8702345 -8.1600895 -4.116381 -1.9166585 1.8975477 -4.6338663 2.300291 5.231688 -3.7327886 -0.96503055 -5.036649 7.762169 7.7372427 2.1712372 -0.0035237074 3.1844554 2.008334 -6.115926 9.517186 -1.0970465 -8.290713 -4.4002523 5.1068954 -5.745228 -3.5974386 -3.9671738 2.558039 4.4812074 9.191527 -3.104457 7.7570157 -2.4662483 -3.119311 -2.6551776 -0.033837646 1.4951463 1.0511879 10.552838 -0.9188018 2.626654 6.019436 -4.0323777 -8.074733 5.725938 -2.812432 3.3176737 7.7957253 4.9299197 0.14532363 -1.4409227 7.700206 6.3047233 6.1463666 2.045473 5.0974135 -2.2358057 0.44968495 -3.4105701 0.8807621 1.849777 3.777252 2.4522705	5(S),15(S)-DiHETE is a DiHETE that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 15S-positions. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 5(S),15(S)-DiHETE(1-).
25245731	7.4167757 12.160103 5.5636177 -13.252925 1.715107 -10.879229 -7.0785255 11.244062 -9.059719 8.952863 14.679071 -12.727314 4.199047 -4.4901614 -2.2830837 -9.1109085 0.9245107 12.423818 -18.55566 -0.316168 -9.421891 -5.9229307 -0.334166 -21.919865 -7.7978563 12.2767315 0.64194834 18.031805 -12.041812 -11.606454 0.49117744 -9.728772 -3.5685465 10.4369335 16.998608 11.29283 -6.698975 24.572844 -3.4663632 11.7903595 -4.482005 -15.367659 -2.633293 -7.472657 -18.989727 2.4899962 -2.252193 5.7059693 -3.7406983 9.239785 16.809828 6.722543 12.882072 10.724142 9.968386 -14.288979 1.318593 -3.147986 -1.8749664 -7.1172037 -1.6518617 -19.544552 0.8700721 23.598984 10.688408 2.592118 1.1473948 -3.4119782 10.901031 -6.055515 1.061444 -1.2801536 -11.199234 9.912609 -4.5771985 2.2935007 -6.234061 12.596255 4.975488 3.7627056 -11.475083 -3.3927972 0.58037764 12.334988 2.9592578 -0.23093432 7.387249 7.2970395 23.202456 -12.8914585 4.468726 10.440169 12.9051895 -3.641536 -2.065412 -1.619241 6.9094906 -1.1163354 11.671 11.699606 11.1535015 8.296714 -10.284673 -2.2457592 -18.719044 7.978113 3.115554 -0.9697194 8.481235 17.626787 -9.746549 7.041151 -17.077547 -3.3225317 3.006667 2.417993 -6.581979 6.0497785 12.83029 16.246414 24.557486 4.405367 -10.79092 -0.76581573 10.312689 -31.413454 16.227068 23.52717 1.3889654 15.991446 21.403526 -12.757589 -8.765631 8.890617 15.768188 -4.730644 9.586121 4.9823875 25.413546 3.0669043 -10.880436 1.3873478 -0.18551135 9.099189 20.888643 -30.093689 -7.2576885 21.966488 -16.938293 1.8647747 5.1225133 0.68348765 -16.119614 3.1877143 -7.6940694 7.2910686 10.451088 20.902555 29.276754 -3.357562 -21.278557 6.6916623 -10.835857 -13.888083 14.842566 -0.2765441 11.102543 17.845406 -12.636815 13.894266 9.795162 17.12297 -2.1056778 2.407954 -4.9455585 -1.6760511 26.473906 9.259006 -17.676983 -21.26969 1.7350919 3.927657 -9.2079525 1.597132 12.276585 7.8063483 -3.6392393 1.0780532 10.0731125 15.327064 3.183022 26.646774 -2.7402513 -1.6976866 -1.2798545 2.6815553 6.109496 11.749413 7.096944 3.7282045 -14.213101 -1.3867458 7.944723 7.6055293 4.8650355 -11.204751 1.9859016 0.27870172 3.2357037 3.4760582 -9.568587 -0.9520558 9.410173 -17.588152 0.41049743 -3.567648 -8.962705 -4.4709597 20.05286 -5.413252 -7.639863 12.473667 -11.682278 10.2422085 -33.827263 3.8298526 -10.017626 0.3065433 -11.870522 11.477868 3.1414435 6.0303755 -8.631681 -10.269383 3.2743683 1.0113639 23.88898 -3.0367134 -9.41087 -1.8989284 -1.4874623 -3.9322898 5.927492 -6.4143677 6.627027 6.6637344 2.7458918 -2.488387 -5.9392905 16.698961 12.420056 -2.3140578 -1.9067456 1.6968532 4.431706 -5.573281 12.942814 -14.717642 -12.220469 -8.0352 5.317219 -10.317301 -1.136103 -8.527625 11.828208 -0.45311925 1.3565832 -10.436809 14.469867 -7.3688617 -9.40075 -5.380124 4.8373694 3.183873 3.3443618 24.082203 -6.0317173 -10.146711 13.9397135 -6.8055115 -8.190951 -0.6302317 -8.587993 -3.8469043 16.436129 8.502092 4.1326356 -7.1434126 11.8559675 11.046951 16.332474 5.3528743 11.52341 -2.1711614 9.053396 -10.630877 7.8559813 1.4205935 6.7823334 10.067452	Dioleoylphosphatidate(2-) is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of dioleoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a dioleoyl phosphatidic acid.
135458	-3.5222225 3.6736803 -2.353276 -2.0358024 1.8551936 -7.859503 -7.2555575 3.9911025 -4.278363 2.7950218 5.676026 -5.9667525 1.2793372 7.705212 6.5141053 -1.3764439 3.416579 1.2389971 -9.3213 3.5849004 -5.279072 -1.3760633 2.4821105 -5.6451426 3.657883 -0.9552938 -2.7219367 7.077656 -3.0496786 -3.7548366 -2.2874823 -2.135339 4.1446276 2.1555622 -1.9694881 3.5813608 2.5179703 1.1359212 0.78776723 0.46969363 -2.389426 2.8936129 1.9868038 -4.9945335 -0.16636926 -1.9581041 9.97914 -4.3368464 -0.90852064 3.3833153 5.7128487 0.10571562 2.8973885 2.6735797 -3.7292128 -1.0156184 -6.3672037 -5.534549 -5.293332 0.3456838 -2.0126913 0.766531 -1.3439667 -0.08094326 -2.3890932 0.95378333 -1.7680494 0.7683342 -2.0667613 3.2609787 0.6535928 2.23734 -0.22697365 1.4108877 -2.4108775 -1.8381916 -3.942641 7.0564203 6.6294894 7.562177 3.663499 -2.6918602 1.3033613 -1.9747376 -2.3220315 -0.5768091 1.0847778 -3.427531 6.736237 -2.329636 -1.1078017 -8.312016 -1.556341 0.9813914 1.7043852 1.3589342 -0.6021108 0.4111561 -7.94269 0.5415041 -5.1900024 -4.433891 -4.485806 -1.5586941 3.9930341 0.37654367 0.85317075 -6.468992 2.9290786 -1.4816269 -3.1966136 -3.6080186 -3.7164052 -1.8227842 8.326488 -4.1378007 3.4911134 -0.3895634 1.2207587 6.601552 1.0796865 -0.89241046 -5.472519 -1.6144346 9.265614 -5.773128 2.1514995 7.0734744 -0.76003826 0.5798416 4.110348 1.8725543 -6.9476085 -1.4041 6.8899403 4.7311635 -4.187846 -7.3333826 -1.4918289 6.1906514 -2.8953345 -1.0345898 -0.73222363 5.0271497 9.74566 -4.05351 -0.6820529 -0.31097195 -6.770457 1.7754309 11.132205 -6.154176 -13.527054 2.377134 -3.2578905 1.048615 2.5136719 -1.1859798 -1.4433153 -8.775278 0.37611157 -1.6551524 -3.2410805 -2.9388165 6.9329004 -2.6411066 8.959741 3.072667 -2.6228478 -5.2755785 -1.3290669 -2.5836372 5.956073 -1.2736545 4.5407066 -3.7822015 3.3582878 -1.7647805 -6.594292 0.7996838 9.425922 -1.0390679 -6.6401467 -1.7586223 4.3521204 0.17106694 -7.9732676 2.549558 -4.0179205 0.74325985 8.483733 -4.013627 -0.9558906 -1.8042212 -7.273107 -2.612399 4.1318064 -0.5565526 -3.036902 -2.4137933 2.852607 -11.668508 2.4796183 2.3563669 -0.103328526 2.1940227 0.617119 -2.7502675 7.4229746 3.517078 -1.6822515 8.01089 0.3031978 1.8561957 5.4382176 1.9834704 -2.4298837 3.7943795 -2.1114306 -3.7174501 2.946155 -10.001022 -6.7511606 -5.6503673 -6.6503897 0.5277943 7.2880116 -1.7942508 2.3602622 -4.5661726 3.491672 10.665988 2.760879 -2.3433619 -4.2480974 -0.4389137 -3.1762364 1.6683114 3.1259756 -1.9218951 0.33984292 -5.9191165 -3.9642875 -0.048064947 -1.0405868 -1.7929673 3.8346298 0.25050223 -5.560551 3.2601914 2.0704203 6.5386405 5.127947 -1.8738526 -5.376483 0.4925873 3.4903753 -4.119657 1.219718 -7.5632653 -1.2500169 -3.179026 -6.00916 5.341507 -7.6018214 -0.6710133 -3.2651358 0.63182306 0.90614784 6.318858 3.6571074 -2.8287194 1.0728402 10.254981 10.760759 -3.9704564 4.3811717 6.9014316 1.2176819 -1.113252 -7.6879015 -9.178994 -4.851112 8.057849 3.6952152 -4.4609942 5.435404 -1.6028252 5.8427963 -0.15794271 1.1489413 1.7436116 6.1728725 -2.067079 2.3994484 -3.12113 1.7737662 -0.6870857 1.6575241 3.6108978	Tetraphen-1-ol is a member of the class of tetraphenes that is tetraphene in which the hydrogen at position 1 has been replaced by a hydroxy group. It is a urinary hydroxylated metabolite of tetraphene (benzo[a]anthracene). It has a role as a human xenobiotic metabolite. It is a member of tetraphenes and a member of phenols. It derives from a hydride of a tetraphene.
49852383	-0.004370548 1.5183738 -0.08205712 -0.437912 -1.7666909 -5.5453453 -3.360303 0.7416979 1.6938691 3.911903 -0.133492 -1.5330104 -1.0879916 1.9694741 2.7060347 -0.6381992 0.4131152 -1.1177464 -3.2696118 3.4774845 -4.0578947 -5.516037 -3.336231 -2.5976307 -0.56154156 1.6943587 0.11657523 1.8394747 -0.21053985 -3.0299456 -1.0760219 -3.094007 0.76914454 3.0787122 3.6873558 1.3373761 -0.52095205 3.266457 0.13059163 3.0716026 -2.9395869 0.5361326 2.928355 0.23018649 0.78011 -0.6628118 1.4307888 -1.6405753 -2.4913316 3.278098 5.9567995 -2.346828 4.6161413 0.8327523 3.3701453 0.4937727 -0.8760493 -0.6243845 -1.9922177 0.58924925 2.4485455 -3.207287 -2.3055973 1.7512804 -2.2423296 0.004272893 0.012071729 3.7502692 -1.432908 -1.0687208 1.2206643 2.7705567 -3.6952226 -1.5710825 -1.4670362 -2.1905956 -2.937579 1.1486003 0.5974277 3.5460043 -1.6021866 -2.641857 0.8340121 1.3335726 1.4400625 -2.821553 1.3273838 0.8006573 1.4791666 0.18871301 -0.3749985 1.1794926 0.18362515 1.4722953 -2.1398602 -0.2169201 0.1887832 -0.11030945 -2.9729018 -2.7268476 0.88718796 -2.026022 -4.060024 -0.61928034 3.7969863 -1.3539929 0.7182886 -2.7083392 -0.7133801 -0.056519113 -0.9500453 -0.49684256 -1.1319436 0.7029653 5.1439776 -1.5409464 2.1008017 -0.33305264 3.9569159 1.0609574 3.7795248 -1.8774925 -3.1329737 -1.8647207 2.2078185 -3.8990326 5.2044816 1.6938742 -2.4849951 0.8177338 3.3197432 3.0744364 -3.3762171 2.1668968 4.84229 2.69962 1.623334 -0.5929277 3.3569355 3.4663718 -0.1405718 -1.1766653 -0.5639329 1.7458878 4.435461 -1.5783772 0.2535771 1.9112586 -1.4543744 0.8008294 2.397291 -0.6934487 -4.912269 -0.92975223 0.2822925 0.84405583 4.8912606 0.60989285 1.5053663 -0.8289994 -3.8560662 0.76421034 -0.89982593 -0.050575152 2.134365 -3.63514 4.504559 1.5067823 -5.512614 0.044991434 0.5657 1.256665 2.4460397 0.4822176 1.7363718 -0.68844724 0.8991177 2.6955845 1.6399047 -0.20657933 1.5798591 0.95928484 -2.603513 -1.7916919 0.7646556 -3.9125292 -4.848211 0.68327826 0.80090463 1.72519 3.670317 1.6246691 -0.55051893 1.9617504 -2.955406 0.62765235 2.2163591 -0.36449388 0.82854754 0.7635693 -2.0358565 -3.2827597 1.4120517 4.2982 -0.02064721 0.10104576 2.9065914 -1.2750945 2.4399068 3.1657913 -0.10999806 1.2707089 -0.6513058 -0.5359763 0.2716928 0.3473426 -2.9668763 -0.29122457 0.8748828 -3.877849 0.35653126 -1.7961 -1.0954624 1.6362082 -2.5753477 -3.3640313 -1.0593675 -0.05628743 -0.80844903 -0.6609277 1.0373571 3.0992987 0.60091895 -1.3135213 0.8545004 -0.2514834 2.9355128 -1.2708805 -0.95791775 -0.77094716 -0.8282891 -1.117717 -2.18234 0.42581755 0.28239512 -2.9516363 -0.15469748 0.71578133 -3.1343946 -3.1239522 2.4480934 1.3577201 -1.2594857 2.0897326 2.224042 2.1152692 2.2362304 -4.488195 1.4265403 0.30425644 -2.014606 -0.6646509 -1.6780932 -1.4105674 -2.21038 -1.199695 0.9557366 0.4381293 1.1677743 1.4174333 0.6464431 1.4019883 0.8180572 2.7762601 2.440653 -1.6181958 2.7071197 0.24486618 -0.7008779 -0.011069581 -1.2341015 -0.73496336 -0.02189812 0.74423504 2.4182193 -3.2014887 -1.0585707 0.05518271 0.5636169 0.703142 1.3620039 -0.70043105 3.6476147 -0.93111944 -0.70245683 -4.9007583 1.2568268 -1.7933673 1.09837 2.447258	2,3-dihydro-3-hydroxyanthranilic acid zwitterion is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a 2,3-dihydro-3-hydroxyanthranilic acid.
1548941	7.6607456 10.75852 -2.2539022 -4.510965 -1.3017445 -0.23775095 -12.40571 2.874254 -4.2754016 4.6881914 9.192892 -7.8070397 -1.1990777 10.716858 -0.8917637 0.40512103 8.74806 5.20135 -4.0522547 5.0750036 -5.036273 3.0212932 -11.521155 -5.722322 -3.5319412 -1.0450169 -1.5565596 11.667616 -4.8804417 -3.539137 3.0463018 0.26636982 -0.6378709 4.8871346 6.1198416 -0.7668127 2.930131 5.8870325 -2.1630793 -2.8094356 -5.449757 -2.5367417 9.04137 -0.66215533 -3.516284 -1.5259178 4.8730617 -6.0429215 -2.6710992 -1.2128385 8.457075 -2.2431235 2.5211966 1.4127986 -4.609976 2.302681 -0.21090257 0.61748815 -4.4908977 -1.102669 3.5221758 -4.7336392 -3.9007733 10.10507 -0.26471737 -0.059940487 -2.7983885 -0.33698952 0.25161076 2.9769647 -1.8006855 -1.1915112 -1.5439146 -1.8665502 2.4083707 -1.5093566 1.0907286 13.6826105 8.128841 8.084443 -3.444988 -3.9034238 1.9881334 9.423231 0.093856245 -6.481956 3.2164397 -3.4669929 16.970552 -8.44022 0.64500576 -2.7971547 -3.5827239 0.8006036 -6.9891133 6.838875 -6.1977043 -1.0203224 -3.9726267 3.6576183 -1.420612 -7.159318 -8.80995 -1.1470261 1.5467503 4.90657 -1.7850301 -5.8131475 -3.6087613 9.158987 -4.0798364 -0.33368087 -0.6232738 -0.54972553 10.791008 -4.868478 -2.730823 0.10431546 6.7679873 7.6070848 1.5462737 1.0471529 -8.8339615 0.36747015 9.295937 -10.326933 13.009507 5.114485 4.911124 7.580489 4.2940187 -0.88195187 -12.186172 4.522623 11.54486 2.6587718 6.0340166 2.3421917 5.444273 7.276987 -2.8158953 1.1586187 3.76871 6.1306143 2.972654 -4.484737 -7.476505 9.745466 -4.1396394 1.4971583 2.0563345 -0.800642 -7.086589 -0.40090674 -1.323608 -2.5240233 2.4573183 3.2031746 6.5239425 -3.2977726 -2.3147688 -0.17751396 -14.588827 -3.8488038 -2.5025716 -6.6099358 11.428758 3.900961 -0.88374156 -1.8215071 -2.544618 -1.7710588 5.4313602 -3.2461028 0.20559983 -1.6509603 -1.851152 2.6500177 -6.976922 2.3514168 1.60576 3.0494413 -5.657905 -0.739599 7.5274115 -0.009900078 -1.676128 5.09755 -2.8424718 2.8043423 11.351884 3.5806587 3.6358209 -4.2432775 -5.024225 -0.021791294 1.380346 -2.8053176 2.1596808 2.761355 5.913598 -4.078068 2.726412 5.3910975 4.190006 6.6485887 3.5273306 -2.9135914 2.1286094 7.840116 0.7853757 0.7977445 3.434903 1.594126 5.9528656 -0.17683716 0.31010315 -6.6731634 -4.5144577 2.930837 7.8631525 -10.989041 -5.332758 -6.0683975 -6.8156857 -5.5812683 2.0959687 -5.979801 1.0518713 0.065039046 -3.7268808 1.1542839 5.1247263 -1.8376536 2.7912967 5.42953 0.6347792 2.5551436 0.3241331 -3.7850306 -1.0895703 -11.062674 -9.773513 0.030926997 -5.021893 -2.7160742 5.467547 5.005329 -6.852227 -0.17120135 9.270068 4.8975883 8.040859 -1.8448124 -3.4995098 2.4472039 5.3248014 -9.232221 -0.32163057 -7.322685 -4.7303915 -0.6375882 -7.0518675 3.2425532 -6.449016 -4.0652103 -3.3859186 -2.990218 6.4115825 4.876081 0.5643689 -1.7710599 -0.77135706 10.21083 11.99206 -4.4678445 -2.961838 -2.0764885 -8.231778 -6.4259677 -11.745682 -6.980747 -8.008624 1.4787083 4.4593678 -5.496963 -1.4514003 -2.780741 4.654911 0.30437133 3.5330791 0.79713076 10.889046 -1.3203007 2.1807692 -9.11424 1.7696556 -3.2288918 -1.2906874 4.1027136	Buspirone(1+) is an ammonium ion resulting from the addition of a proton to the piperazine nitrogen that is not attached to the pyrimidinyl group. The major species at pH 7.3. It is a conjugate acid of a buspirone.
71728376	0.25377443 2.3812013 0.52618414 -6.761284 1.0391674 -6.6826487 -1.8205972 4.8625197 -4.4946737 2.7537756 4.395054 -8.182095 1.3882558 0.4259494 -1.5749056 -5.5044827 -1.2385312 2.337898 -10.49202 1.2975838 -4.6895576 -6.0451427 -1.5809194 -9.429565 -3.110869 6.72886 0.8093305 8.901638 -4.4148045 -8.468124 -1.7273417 -6.364138 0.24247111 6.097851 5.1056695 6.2432933 -3.6940289 13.521993 0.26693147 9.181156 -4.2070217 -5.231477 -1.4655044 -2.11931 -11.631765 1.3054475 -0.17888953 1.3866045 -0.98435515 4.4262676 6.916066 1.0712861 6.599337 4.509926 6.6070857 -4.693423 2.4998875 -2.003721 -0.7823664 -3.2640264 -0.78471756 -8.913383 2.660504 9.098655 0.85114276 2.2531178 1.3640406 -0.7586541 4.2735295 -3.368775 0.9565532 2.897787 -5.9180574 4.3668985 -2.3504505 -0.60874754 -4.731388 2.29569 1.0848196 4.0433707 -4.9751415 -3.3333101 -1.6370962 5.2931347 2.6004062 -1.4457139 2.2657132 4.6121435 7.7596684 -2.7831354 -1.2369472 5.0562334 5.1605444 0.5915172 -0.770787 1.1326207 3.0404608 -0.37088585 2.2633696 3.6730752 3.9221308 1.8702013 -4.011402 -2.734542 -10.1830635 3.1053877 -0.8191547 -2.8222978 3.7524111 8.695123 -5.178042 2.0567226 -9.077269 -1.0447658 1.8670864 2.5816848 1.4383452 3.770251 3.5025904 7.246027 9.609252 0.9754875 -5.0829334 -0.5067396 1.5611926 -14.523675 8.669039 11.515967 0.30060595 5.2492304 9.555067 -5.7958946 -4.7155175 2.4277704 5.417613 0.7996514 2.868331 1.5004447 15.274576 0.066352874 -5.902734 1.663214 0.7352747 5.541091 10.859429 -13.910133 -2.650918 8.044989 -6.8061924 1.7900511 3.0953994 -1.0748705 -11.579169 1.6773679 -3.4979126 3.4517488 6.0547943 8.44128 13.895216 -1.0112023 -10.804674 5.2825413 -4.173932 -8.340436 5.467599 -3.320766 5.7670856 9.824195 -4.0145607 6.6828866 4.4811363 8.087735 0.26489925 3.7557442 -0.63139486 -0.92647105 14.17324 5.3786483 -9.788051 -11.715119 4.8268976 -0.1526198 -5.908917 -0.8052491 7.7081633 3.3960185 -7.4814367 3.288072 2.7587268 8.439714 8.290834 13.036133 -1.1741737 -2.8660214 -2.3533475 0.07145719 2.0813718 7.3897233 3.9319167 -0.21875413 -7.691084 -0.9140985 3.4991193 3.8068147 1.6075914 -4.8084497 2.4573596 1.0949736 3.4586558 2.871813 -3.325698 0.48760504 2.2500622 -6.9513984 2.0406435 -0.8138772 -7.2162313 -0.86760247 8.865214 -1.8120406 -1.9291495 5.9590015 -6.6503057 4.337108 -14.774651 0.1887202 -3.1494293 2.5987377 -5.3986936 4.709789 3.0971127 2.8355227 -6.7250576 -6.3098936 3.7758265 1.9200852 10.467196 -0.68195593 -4.713679 0.8664951 -0.43740913 -0.3937009 1.2795889 -2.1978674 2.706775 -1.062361 0.9838185 0.09794471 -3.9350688 3.6435585 5.940207 2.2606187 -1.8695234 2.1181362 0.3211434 -1.236126 7.311711 -5.0537324 -4.4666 -5.2377105 3.4920008 -7.2164598 -0.08792451 -4.012221 4.704482 2.356326 1.4693092 -5.508638 6.5248895 -3.6438603 -6.097561 -1.1778641 6.5831914 6.4335365 3.416779 6.674817 -2.265493 -3.193162 1.4677417 -5.8144116 -6.151823 -0.41534692 -1.7207828 -1.8522168 6.363161 2.4862552 2.892562 -1.960227 5.1150374 1.7615113 11.562997 3.1887903 6.1154475 -2.7348194 2.1874702 -9.289656 2.1085217 2.022795 6.8404565 5.426702	O-dodecanedioylcarnitine is an O-acylcarnitine having 11-carboxyundecanoyl as the acyl substituent. It has a role as a metabolite. It derives from a dodecanedioic acid.
70678650	6.939592 22.091843 4.871704 -8.566066 7.298454 -25.212673 -4.183288 16.722616 2.9577043 15.142822 17.320133 -16.25916 0.49549302 8.304198 5.6292653 -9.694169 8.500233 2.1731453 -36.569744 13.792064 -20.088675 -18.140718 -18.390371 -20.706747 -17.281998 9.814607 4.455088 21.663424 -9.407183 -16.135715 0.20832652 -1.8787551 3.2066247 18.045258 22.890177 10.152758 2.5067348 23.686253 -0.3422372 5.573403 -12.16342 -3.074684 -5.4131846 -8.879235 -23.102224 0.7829564 6.538414 1.5592597 -2.6788394 12.037522 22.512245 1.3947972 14.948334 13.580832 19.231483 -8.357609 2.5556955 -1.1396055 -7.615402 -14.912549 4.143631 -16.442074 11.227482 22.13904 -2.5395555 -0.7017535 5.409708 0.9058251 7.3608265 1.7964828 1.2330484 6.622669 -22.69163 11.052588 -1.1477063 3.7265236 -18.147816 12.435526 6.849878 6.533959 -10.589419 -9.226336 -0.039311454 12.812135 2.323588 -2.5500944 12.8990135 6.9387717 21.054382 -13.811695 -3.237812 0.8605282 11.065974 2.71461 -6.0517964 -1.3767964 14.717059 -2.3447812 8.488513 5.8054996 11.936998 10.556266 -14.049494 -1.9508816 -4.5976667 0.55408376 2.2430344 0.46315765 9.542901 25.153358 -19.569027 -1.902755 -16.115765 -4.096253 13.0772505 -2.67947 -4.6181717 4.257299 15.69949 17.64295 22.430696 0.15936941 -25.474386 -0.2368121 13.549343 -28.678415 31.088562 19.680609 -4.593863 24.304525 17.89068 -2.6191728 -19.231995 20.537117 29.839586 -1.4570812 9.5609 1.3818542 32.215218 17.26477 -4.103583 -4.652119 5.2569075 18.391653 31.03839 -29.35221 -9.270079 30.23362 -28.155878 4.303885 16.36164 -0.25661308 -27.335018 5.7624745 -9.626125 7.113905 21.190857 24.857735 30.453266 -12.972476 -18.988735 2.862409 -24.17128 -12.442022 12.260209 -10.282841 31.402428 16.195166 -17.414658 0.9602106 8.419907 15.221675 11.72735 -5.389842 0.5057857 -5.9860706 29.823385 10.7899685 -7.061393 -8.197472 1.8967799 -1.7475035 -8.294113 -1.3063524 19.016504 3.8610086 -2.9150126 -4.7843165 4.804275 1.8940169 15.800454 17.09604 2.5593123 -5.694586 -4.2696185 9.138077 3.9608228 -0.65386146 -0.00036603492 -0.8652112 -9.770956 -10.188072 13.737667 16.45096 3.6579204 0.06482516 2.509584 -4.3463364 12.221925 12.64613 2.1830633 5.3516364 3.1708508 -1.3823925 2.3019557 10.649168 -7.6631713 6.747678 16.340614 -3.4018652 -5.441487 -4.985588 -10.555484 10.550679 -24.23605 -8.382813 -8.718923 1.5223131 -0.88553315 0.903744 0.55648774 12.79601 -8.627537 -7.3138256 -0.4223809 2.289984 22.54036 -4.4008784 -5.881719 -6.107598 4.6746945 -0.9273246 -0.088359386 -5.944173 12.457906 -0.17549184 1.9443972 -9.780491 -5.723233 3.6180296 17.262934 7.2793317 4.610169 1.9381386 -1.0725629 6.2332144 8.042433 -23.188217 -9.071299 -5.2178774 -2.1208398 -11.75743 -6.052224 -4.2937307 8.486649 -3.4361393 9.949895 -0.16800195 12.432202 -7.829619 -2.6645632 4.010811 13.018154 -1.4318566 20.998384 11.658361 -5.043555 -13.819723 3.6655707 -0.24925587 -1.3860575 -5.185815 -9.398669 -0.0008480549 15.967734 -7.155787 0.60241514 -7.9799557 12.386873 -1.6428089 17.056288 -3.3163643 17.23478 -5.8222146 4.549875 -19.02211 0.3322893 8.700253 7.710075 8.981762	(9Z)-myristoleoyl-CoA is an unsaturated fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-myristoleic acid. It derives from a myristoleic acid. It is a conjugate acid of a (9Z)-myristoleoyl-CoA(4-).
70680374	3.6910558 8.096466 3.4504764 -16.3594 2.5136497 -10.659889 -5.2300534 10.605212 -11.430678 5.964926 10.921594 -16.92861 1.2665467 -5.5197206 -3.188377 -7.3523374 -3.8007736 9.405872 -18.40208 -0.76560295 -12.068961 -7.6763444 -1.0461369 -25.255547 -5.3587294 15.183023 2.7303872 16.505774 -11.106923 -9.866373 3.8610084 -10.4453535 -2.803528 11.549556 14.701671 12.141553 -10.516355 25.394629 -6.2873187 13.863833 -3.3954442 -18.928946 -1.6044092 -3.6831067 -19.793226 -1.1534089 -5.2110486 7.321749 -1.7472403 14.277805 13.4710045 7.734688 11.61543 10.236181 9.14511 -13.999078 4.0525393 -0.7453142 1.4520476 -7.6489143 -4.0826035 -21.631113 4.3991933 24.202589 10.839834 1.3122998 0.34020156 -1.238687 4.712596 -5.390686 -1.0370443 -2.0071945 -9.547713 10.322955 -5.2622175 0.9459549 -3.039206 11.121634 2.7378047 4.0880265 -14.537514 -2.3998451 0.9642045 14.562838 4.973441 -2.0575209 6.552985 5.3513217 24.682682 -11.10274 4.437291 11.388695 10.041911 -2.8713334 1.8115993 -0.30445018 0.8645739 1.7185698 7.6749306 15.674352 10.644437 9.001872 -9.63236 -1.6965045 -14.763341 9.069123 0.96462363 5.646492 7.121197 16.933374 -10.538998 9.119269 -16.222713 -3.7830658 2.7341118 -3.3377116 -4.5672746 8.998135 11.235806 20.131552 22.074429 8.94436 -12.988817 0.8572069 7.8689523 -28.429853 14.32599 22.160637 1.1342751 10.831731 23.274534 -13.221331 -7.784912 7.947109 12.508504 -7.2293954 7.8992367 5.030401 26.760426 -2.4830496 -13.468379 2.1967447 2.6647367 10.871763 21.182886 -30.193745 -10.350798 20.630783 -16.812902 1.4054278 5.606986 -1.9943076 -13.756347 7.508472 -10.140053 5.2372265 9.624905 19.917973 27.767885 -1.7453908 -17.958614 4.7624936 -10.480494 -15.435165 14.418464 3.3382797 11.527731 17.015656 -8.11309 13.324018 5.5791965 18.312881 -3.4487138 1.0297408 -6.11035 -2.786845 26.524721 11.91988 -26.237938 -27.737665 2.5762825 2.9493377 -9.566928 3.9592936 14.475025 9.767813 -3.844588 1.2400982 10.941948 19.467695 5.882478 24.432407 -6.5001354 -3.0638542 -0.4557617 2.8000228 2.035977 13.7220125 11.1590605 2.8522596 -11.065712 -1.4333527 6.8302054 7.0641394 3.8979 -15.689346 1.7610714 -0.16079286 1.4372913 0.11909635 -6.5811763 -2.3576002 9.157658 -17.570232 -0.51930773 -0.8703105 -13.311954 -2.9080336 15.983673 -7.464831 -6.561111 11.144395 -9.1032295 8.660652 -34.60903 4.600975 -10.303102 1.3040985 -13.966226 16.889505 -0.19479628 3.5434492 -11.709839 -8.569143 3.199196 -1.0581689 20.013496 1.2431333 -9.108891 1.4831392 -3.1365051 -6.315308 7.410593 -5.826663 8.337378 8.546454 2.944823 -6.042824 -8.790473 15.281692 12.208424 -1.259901 -1.8194675 5.790496 2.8230655 -8.009958 12.259441 -13.004686 -13.568618 -6.9572787 3.4755 -11.025063 -1.8231248 -7.1008086 10.815677 0.5720739 3.2687385 -11.28716 15.331614 -6.9872108 -9.974484 -8.723987 0.26136172 4.4027667 2.7668126 21.76585 -6.882619 -6.1477604 13.823051 -8.709849 -11.627711 -0.07690246 -5.5915713 -2.605788 18.560053 8.247303 0.9898492 0.069073945 13.681727 11.787999 16.432892 4.929186 12.09624 -2.4856584 5.093857 -14.823221 9.49028 -0.5008367 8.095953 9.083356	N-hexacosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphing-4-enine, a Cer(d43:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecasphing-4-enine.
71581200	2.2326143 5.891947 2.8084562 -13.166547 2.1813982 -8.799484 -3.4827704 8.640364 -8.472977 4.267384 7.777885 -15.072631 0.08530137 -4.7612095 -3.5314028 -6.080459 -4.0598297 5.56636 -13.736702 -0.3776105 -10.937775 -7.0591784 -1.3927684 -19.97961 -3.5146582 11.590585 2.1410124 11.824976 -8.555424 -8.907138 2.9245389 -8.482134 -2.4373853 9.751169 10.661794 9.550306 -8.881886 20.14278 -5.236227 11.516568 -3.5284336 -14.334376 -1.2268679 -3.500541 -15.949684 -1.214719 -3.9981706 6.4006124 -0.9251747 12.475641 10.492127 5.4683027 8.747202 8.312098 7.7353578 -10.304763 4.7488394 -0.86050457 0.39476562 -5.5587316 -3.439142 -17.252567 5.4254346 19.326706 7.602353 1.4392356 0.84727097 -0.8389097 2.7672489 -2.549337 -1.626936 -0.66864324 -8.120007 7.9909334 -4.729234 -0.13701707 -2.2593446 8.390103 1.8822376 3.3254893 -11.833551 -2.6776924 0.021394014 11.095535 4.7385416 -2.4312165 6.6394567 5.269763 19.900152 -7.715087 2.9182744 8.588106 6.6877837 -1.3801595 2.1410933 1.0149533 0.7571364 1.6354005 5.6549478 12.120205 7.9945397 7.4436116 -7.762483 -1.812116 -11.1651945 5.9831643 0.021907613 4.859676 4.4197154 13.636426 -8.352489 6.1903076 -12.427983 -2.5602446 2.7189949 -3.4504354 -2.302013 7.055101 8.537865 15.504152 16.117527 7.687702 -11.900385 0.17743646 4.6690307 -20.384892 11.43804 17.613104 1.377433 7.8675513 18.599855 -9.079189 -7.0003567 7.489388 9.7691 -5.1059933 5.226983 4.41897 22.424435 -2.552052 -11.2542925 1.0523016 1.598229 8.884884 17.12787 -23.551758 -7.668666 15.839357 -12.756689 2.0592506 4.501842 -1.0954843 -11.279278 6.260487 -7.3882375 3.5896049 8.86174 15.368452 21.701538 -1.4066372 -14.395554 2.4915934 -9.128833 -12.502153 10.391841 1.918936 10.481416 12.431637 -6.8755164 10.610198 4.686347 14.579901 -2.1800063 0.7822638 -4.9763846 -2.8747697 21.124628 11.2277 -21.506897 -23.222385 2.578264 1.5665078 -7.2477956 4.3834786 11.64285 7.3151135 -2.3213823 2.0064049 8.641659 15.678853 4.9710255 19.061203 -5.563614 -2.411874 -0.7167585 1.4851758 1.1135894 11.391554 7.9122047 1.9137827 -9.189735 -1.2100474 5.829678 6.806412 2.5482302 -12.223106 1.3920419 1.1215857 0.6148882 1.3312013 -4.3366303 -2.6026006 6.064207 -12.661529 -0.89833516 0.62048036 -11.805306 -1.6065822 12.567919 -5.7464495 -5.085345 7.9756055 -7.159651 7.117457 -27.077776 2.9113424 -7.4713597 1.9741857 -11.752255 12.903209 -0.25137383 2.6976008 -10.4862795 -6.7911267 3.042013 -0.41819185 15.716467 1.7670476 -6.67184 2.1562562 -1.8968197 -4.2823477 5.7637105 -4.120004 7.5895233 5.5763135 2.6844969 -4.8379264 -6.897531 10.579979 9.846661 -0.7052644 -1.4765053 4.62558 1.5407774 -6.017877 9.141181 -10.531266 -9.863619 -4.6705823 2.7109962 -8.847718 -1.0493517 -4.8949094 8.63852 0.72423816 1.5732052 -8.49426 12.368622 -5.763595 -7.023346 -6.840444 0.27067155 3.3130481 4.011377 15.685578 -5.6647058 -5.633305 9.8976965 -6.242008 -9.23469 -0.5441559 -3.7931714 -2.398046 15.182371 5.395923 0.68694735 0.5288636 10.961842 8.106181 14.019368 3.6030025 10.701803 -2.8996687 3.2860892 -14.055195 6.8195615 -0.47311598 6.8204913 8.253005	N-heptadecanoyl-15-methylhexadecasphinganine is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphinganine and a Cer(d34:0).
5280626	-0.49895358 3.3257506 0.7574456 -1.9844717 -1.6963906 -4.6934977 -0.15092424 1.2844533 -1.1608527 1.7432605 0.8060956 -3.1400752 -1.005794 -1.4587754 -0.5490382 -0.7018459 0.5440858 -0.19759858 -4.9803233 2.4828382 -2.307621 -4.05552 -0.6977294 -3.8962688 -1.4019798 0.41231114 1.8693489 2.337767 -1.2530116 -3.0758038 -0.37632978 -2.2608492 -0.8180793 2.581094 2.0770612 3.0188856 -0.8087511 3.4922078 0.063337535 3.4961212 -2.155298 0.83144146 -0.22814614 -0.24876106 -3.0359712 0.8936467 -0.19671184 1.7909157 -1.3331362 3.5462425 2.791405 1.6096002 1.1052227 1.1116254 1.9408485 0.11622836 1.19474 1.087414 0.092624635 -1.6058456 0.685847 -3.3106267 2.3844502 2.4434276 -2.0204794 0.98283833 2.5124345 0.29488677 0.43821698 0.93048024 1.3652493 2.895239 -2.6798134 0.59889716 -1.5209559 -1.0865161 -2.2419703 0.9037068 0.7722148 1.9537067 -3.1531215 -2.539502 -0.26137072 1.7569692 2.350976 -2.6083472 0.7632556 2.1294823 2.9490445 0.18293545 -0.13971698 -0.01428248 -0.09930977 1.9430263 -0.112738594 1.2125809 0.60033244 -0.98288274 -1.7923847 -0.8349756 2.2357697 -0.25996703 -2.888364 -2.9138713 -0.4798571 -1.0336423 -2.6545494 1.8883623 -0.09377624 1.9215618 -0.86453056 -1.2873268 -2.7889028 -0.6673558 1.6310679 -1.0438027 -0.063168585 2.9878712 1.0602174 2.070473 0.76755977 0.71051955 -2.6847591 -1.3135805 -0.25592047 -1.360221 3.6041877 4.2254286 -1.9726527 1.128727 2.458322 0.8976703 -3.6000655 2.2454817 3.5906625 -0.4390828 -0.6165801 0.24593994 6.7206955 0.5150005 -2.13807 -0.54135054 -0.81189793 2.9247699 5.2072763 -5.138065 -1.0749757 2.7688146 -1.1110425 1.5522847 0.9291144 -0.3616168 -3.6986725 0.5052961 0.51840556 1.3645694 4.902724 2.7792418 4.0883994 -0.9013976 -4.39116 0.55522263 -0.5159138 -2.2260034 0.9114568 -2.1103106 5.953828 1.3615432 -2.3974159 1.4943317 0.23511857 2.7296116 2.4071202 -0.29213274 -0.7344483 0.4552051 5.058036 4.221835 -2.3353782 -3.950695 0.96140075 -1.6859777 -4.112311 0.97797453 1.6274166 0.55259395 -2.116868 0.7960914 1.8210255 1.1891165 3.0361834 3.6360986 1.1496282 -0.17857891 -0.7960627 1.4045492 2.7742295 1.2552593 0.6265384 -0.65767986 -2.37999 -0.67153615 1.1147076 2.7146819 0.44040918 -1.4652493 1.0511185 -0.04922828 2.0750563 2.4288108 1.7461472 0.6889373 0.67718923 -0.6036806 1.2695976 0.026027285 -2.8241425 -1.1594512 3.3901906 -1.4611173 -0.44548213 2.7418451 -1.150316 3.1336877 -4.91789 0.23638877 -1.4362307 3.2475586 -1.5939798 1.6320198 1.2002112 2.1103888 -1.9017739 -1.450983 1.2433486 -0.36614084 2.2233891 -0.33309636 -3.2424347 -1.6109626 0.42079222 0.2693929 0.2960681 -0.8884098 2.9616442 -1.6163368 -1.6291748 -0.22898018 -2.025187 0.49196926 3.595858 1.7138321 -1.111962 1.4187589 -0.52737427 -1.229611 2.6335557 -2.0969763 -0.15515059 0.08549459 -0.01079168 -3.998097 0.7056829 -1.2851833 0.07728739 0.70145166 1.8856015 -0.42247096 2.1189773 -2.3818483 -0.40773034 1.0737873 -0.07194261 1.4119648 3.338308 1.9823253 -1.6913683 -2.470746 -0.5347065 -0.4013207 -2.0082905 0.9594195 1.2130888 -0.62542516 2.25795 -1.1624805 0.53172535 0.7276782 1.6960787 -0.14432555 3.307222 -1.1922145 2.769307 -2.3360195 -0.23503277 -4.1888413 0.005911216 -0.37895006 3.0789006 2.2844417	2-dehydro-3-deoxy-D-arabinonic acid is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid which is substituted at positions 4 and 5 by hydroxy groups (the 4S-enantiomer). It is a 2-oxo monocarboxylic acid, a ketoaldonic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a pentonic acid. It derives from a D-arabinonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-arabinonate. It is an enantiomer of a 2-dehydro-3-deoxy-L-arabinonic acid.
70678752	-0.98585886 6.22006 1.2148749 -7.4576974 3.6278872 -11.350698 -4.0220723 6.439683 -4.306252 4.0631137 4.282092 -5.7945676 -0.019914925 -3.1365023 0.54692787 -5.2519274 0.035867922 0.34186238 -10.206758 4.952808 -8.934145 -5.263358 -5.4601364 -11.967534 -1.6797202 4.979871 3.4674969 5.9815125 -4.8808837 -6.4340115 -1.2261057 -3.4624505 1.547226 6.541842 2.9319422 6.1218977 -0.34277248 8.31744 0.27324033 8.125725 -5.7988744 -0.99613774 0.16677111 -1.0581031 -9.108489 -2.3962357 1.9156934 1.3820386 -3.4222806 8.537576 5.7871413 2.721471 2.8305435 5.074013 4.3593845 -3.4739907 3.120753 0.021301031 -2.4786823 -2.5118449 -0.5021328 -1.8523357 5.3489933 4.159692 -2.6158621 2.518268 2.6494358 2.1696398 -0.30182236 1.3853217 0.27794546 5.0825367 -7.2690206 2.9303417 -2.81626 -2.6464484 -6.111504 3.357174 2.673087 7.252679 -7.3978205 -6.5718446 -2.4740598 5.889298 3.2659612 -3.1726956 2.0570107 2.7238746 9.21491 -1.8725119 -0.7352023 0.36594743 -1.1441549 5.420149 -1.0037405 -1.9525274 0.647951 -1.1593325 -3.258739 3.1342554 1.8808973 1.7652133 -6.30008 -2.3866713 1.0419519 0.81776136 -0.35254514 -3.0306952 1.7460908 7.449159 -6.994318 -3.138593 -6.271934 -0.6905612 5.9304175 -5.9265537 1.8055813 4.4340696 2.2693176 9.249773 5.5179405 0.62942046 -7.669225 -1.839123 7.407836 -12.034385 9.725448 8.833498 -0.6367948 5.944262 11.240089 -1.3994412 -6.9318657 8.815458 9.4956 -0.31559277 -1.595027 -1.9825728 12.105266 3.961659 -2.3767097 -2.6929972 2.9746902 8.274404 13.004212 -13.625021 -3.7432187 9.259503 -11.300413 2.2777612 8.531539 -2.4335043 -4.547339 2.8896203 -3.903824 1.560283 10.338556 4.2658634 9.380393 -6.637975 -11.114165 -1.2447737 -6.980918 -6.8272834 7.431978 -5.2134914 15.256295 6.703497 -7.133902 -0.6533679 -0.97291154 3.5510645 4.0565586 -0.52148813 0.6958405 -4.941306 13.392432 8.168781 -14.401071 -11.137503 7.611628 -0.63031524 -7.555409 1.7332913 7.4924593 4.7095866 -2.9035342 -0.49390388 2.0563173 4.2934017 9.775217 5.343011 -0.1190187 -1.7000569 -5.767195 1.3357735 3.5945115 4.1724296 2.252428 -1.7268151 -5.3719893 -8.725539 3.8640897 8.622063 -0.44318432 -3.0783153 3.442383 3.0686243 3.4450057 5.137418 -1.0025606 3.151956 2.1362066 -4.094825 4.1638994 4.1310554 -8.681439 -1.0225374 2.834567 -1.4357979 0.8394943 0.3758281 -6.8579493 2.9831297 -11.05531 -0.44370353 -1.1620406 1.6705986 -3.340627 2.9374247 -2.317487 5.46307 -5.1651554 -3.7154255 0.95173496 3.7611864 5.071666 0.4926443 -0.87334657 1.1325381 2.245441 -1.2788547 -1.4492868 0.11365686 2.6892524 -3.5582337 4.3531327 -3.000943 -5.4702706 4.3154144 9.312749 4.6212845 0.6751344 2.0320787 -3.885178 0.18208934 8.356021 -8.803959 -0.29147622 -4.7000794 0.70260805 -6.768481 -3.5775428 -0.13937908 -0.11646832 -2.0562062 3.9628825 3.3332233 8.16596 -1.0727129 -2.485967 0.8651116 5.728508 6.0042353 10.809279 -0.21003604 -1.3517214 -0.101411864 -0.26795018 0.46629137 -6.3314505 -4.865131 -2.6288738 2.696652 9.189521 -1.987506 2.2573237 1.1748043 7.2689795 -1.125607 11.000407 -1.6928451 6.8303156 -1.5167117 1.2898417 -8.89148 2.9771628 -0.6445229 4.7805424 5.2479405	TMC-52C is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{3-[(4-aminobutyl)amino]propyl}-L-phenylalaninamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52C acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2), with IC50 values of 460 nM, 10 nM, and 88 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as an antimicrobial agent, a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor, an EC 3.4.22.2 (papain) inhibitor and a fungal metabolite. It is an epoxide, a monocarboxylic acid, a primary amino compound, a secondary amino compound and a dicarboxylic acid monoamide.
15235341	-0.23856461 5.1242247 -3.6396558 -2.7550566 -1.1591033 -6.2766685 -4.0561614 1.410502 -2.3872185 1.4983625 3.8769975 -7.066159 1.3799872 5.125814 1.9368541 -0.6661691 1.6122825 1.3253937 -7.4843574 5.240115 -3.4920866 -5.0918713 -1.8724599 -5.1046968 -1.1900721 1.4838911 -0.35779086 2.219475 -2.6996503 -4.7782297 0.07790771 -0.5745949 3.4002283 5.9148254 1.7531395 4.1345377 -0.69828016 2.08741 0.92661804 2.2021244 -3.3302524 1.1870944 1.0588295 -2.3660629 -2.3642123 0.6734026 3.9216468 -1.4067937 -1.8387463 2.4347613 4.2054725 0.04857196 1.1378474 3.2396972 0.5985084 1.706435 -1.3756852 -1.2587308 -1.3777348 -2.096739 -1.3441478 -3.9783664 0.5809372 5.3487997 -4.068826 0.9348337 1.7864581 2.9183033 -2.373158 2.0857635 2.8598397 3.29333 -4.314096 -3.204885 -2.6749966 -2.9935756 -4.2959204 4.0734034 5.4685574 6.352256 0.30070156 -4.3164907 0.89040196 3.688882 2.094246 -0.7789044 0.14705661 1.7036296 5.962472 -2.565557 -2.2713747 -3.0472949 -1.3050884 1.503187 -0.838087 3.3334575 1.1328796 -1.4872185 -5.3135138 0.24319221 2.944402 -5.5581813 -5.4550586 -3.0236025 3.0092168 -1.4381479 -0.718186 -0.9009174 -1.1328982 1.780436 -1.2330911 -2.653907 -4.8853126 -2.4467406 3.7080905 -2.3494637 3.1907027 1.032863 1.8208805 6.032277 2.3941472 -2.076511 -5.988627 -0.85829926 5.3147135 -4.5802574 7.44323 5.4024196 -1.1269281 0.9028963 4.0513515 1.468651 -7.2945733 0.9995192 8.957167 1.7627498 -0.5792871 -1.8646272 7.434216 3.334322 -2.606386 -0.37779105 0.47345975 3.4612088 8.361916 -6.6060286 -3.7480834 4.0195923 -4.795211 2.702044 4.8424573 -2.3547077 -9.032599 0.51065665 -1.686209 0.15881759 7.421004 2.881475 1.618168 -5.302671 -2.4677052 0.19345409 -3.9263654 -2.345125 2.9404836 -5.6448755 10.011734 3.2669718 -0.4794343 -1.92609 -2.031572 0.119095206 5.9896755 -1.6069189 1.3160328 -1.0424157 7.386559 3.7721622 -3.8963435 -0.13226435 4.145874 -3.4622095 -6.7689786 -2.7711492 5.1332994 -0.65673196 -4.4134445 2.5848331 1.2036909 0.6089818 8.697625 2.2093892 2.4523363 -2.8108354 -4.2258043 0.5243067 2.2814882 -0.24619836 0.34518448 -3.3389854 -0.80687755 -4.785447 1.1333845 2.037857 -1.0611506 0.58028775 2.424399 -2.7732298 4.2754188 2.8455532 1.7233069 5.8039656 2.5764098 2.1496 6.3955293 1.6310296 -3.2569685 1.4376172 1.8167317 -1.5090919 2.086957 -4.8312616 -4.847505 0.46407452 -8.517428 -1.7664853 2.1671371 -2.0379214 -1.9673223 -2.0878978 1.9703282 7.0803537 -0.39712992 -3.7733278 0.46967417 1.676727 -0.029432252 0.7492623 0.8119827 -1.0271403 1.9306234 -4.433497 -3.2624204 1.1357454 -0.55695975 -4.608748 1.5275526 0.5934669 -2.4626775 1.0257967 5.336233 5.4299183 0.08870943 1.8847296 -2.9750772 0.9961229 5.1637144 -4.833934 1.7897989 -4.863602 -0.5000057 -5.5298834 -4.3991766 1.8474284 -4.6532516 -0.5236374 3.1718373 1.2589209 3.101879 1.6208316 -0.9416869 1.476251 1.8850132 7.8678727 6.9091454 -3.2701118 1.7116039 2.820991 -2.7487772 -2.6432748 -5.0624013 -3.8467777 -0.7523428 3.7395506 5.5390735 -4.228397 2.153335 1.3858014 3.509199 -1.2037127 5.1882067 -2.0943918 5.063347 -2.3117177 -0.06983012 -5.8141537 2.0085824 0.17608544 3.1962647 2.642982	7-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid is a member of the class of benzothiazines that is 2H-1,4-benzothiazine-3-carboxylic acid bearing additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 5 and 7 respectively. It has a role as a human metabolite. It is a benzothiazine, a dicarboxylic acid, a member of phenols and a non-proteinogenic alpha-amino acid.
57448928	-1.5845988 10.111403 -4.8656297 -2.6342432 5.0839534 -8.343099 -12.585338 5.0242143 -13.714422 8.013926 10.533876 -9.617496 3.323463 13.704498 8.806481 -6.1215067 4.8993773 1.9820654 -13.96634 6.551258 -7.208313 -0.7088984 -0.21345812 -11.819608 0.7632972 2.9983053 -3.3244338 10.036685 -1.4562157 -14.394412 -2.3890858 -2.3032444 0.5583898 6.742204 2.94887 5.7415323 2.365638 8.999344 -0.6431949 -0.6839931 -4.9833474 -1.2930106 5.289743 -6.5682573 -5.8076167 0.76279926 11.464778 -7.7747064 0.80469286 -1.1872444 9.476796 -2.9744897 7.3101215 4.076713 -5.51443 -3.679523 -3.9142575 -9.201949 -8.797856 -3.0716121 -3.3182938 1.6791052 -0.02700698 8.014581 -1.1697794 5.287101 -5.0058703 -2.9586618 -5.4511776 0.7504663 -0.83834565 2.520222 -5.35549 1.3273466 -3.4834945 -1.7131635 -4.753941 10.778098 12.705913 10.119714 6.0434704 -3.3219438 1.392315 4.3646407 -3.0447395 0.67279816 5.215585 -3.2559752 12.917214 -3.4552097 -1.6324271 -7.3742757 0.40263546 -1.0995331 -0.6473699 4.6994767 -2.7622247 0.09550458 -5.6768417 2.8393264 -4.0742245 -8.159514 -5.6285553 0.011242941 0.06612939 5.244862 4.4975142 -6.917233 1.9787264 5.6907973 -6.187657 -4.5572047 -14.223903 -11.752706 8.032605 -3.067603 3.5602446 6.571233 -1.2790062 12.787772 6.866206 -2.9065514 -6.382603 2.001757 15.299263 -18.556751 10.686671 10.017274 4.0467114 6.2681503 12.984195 -5.278583 -15.696298 4.9693613 11.5241785 5.8527603 -2.75143 -10.829879 1.2560787 5.439627 -7.911193 4.578173 3.2577682 3.569281 15.4193 -7.810343 -2.467264 4.2500296 -9.83069 3.4285197 15.608086 -13.52769 -20.074133 5.121182 -6.4065943 -5.622285 1.7200189 -0.42394063 6.2914352 -13.399449 -0.27840322 0.55760825 -12.647673 -3.9111183 8.180775 -2.2333643 17.112444 11.207859 -3.1372614 -0.41354573 1.4580758 0.56779885 9.980652 3.2932336 7.7210183 -7.132247 9.588611 0.4311736 -16.496096 -0.8674817 13.37165 0.26695454 -10.338428 -5.851801 7.034042 -1.8582032 -15.39347 9.080454 -6.0915217 -0.19744883 16.021933 -0.6404261 -1.9143722 -1.6035162 -3.9736984 -4.554133 4.437492 -0.029637855 -1.120155 2.464431 8.242328 -16.310484 1.7496175 -0.89444286 4.0377836 0.8106086 3.0059032 -6.5870934 7.263845 2.2776217 -2.622631 14.609836 9.431553 2.8005536 10.555343 3.1072936 -3.653368 6.022621 -1.8592615 -4.7200284 4.2082314 -13.747113 -8.866035 -6.4583 -13.951999 -0.86691415 8.493473 -6.448903 3.6510139 -5.4748263 7.382153 13.968139 4.401945 -3.473813 -2.0363495 1.0402111 -7.0367813 -1.0260776 0.377084 -0.4932259 -0.03779523 -10.279235 -5.3320923 0.47655573 -4.6045103 -0.76437366 8.248262 0.33858615 -9.74016 6.785055 5.3623214 11.028804 9.642361 -0.6109914 -5.7422237 -2.825765 7.9580674 -5.15747 -2.4231954 -14.971946 3.255794 -3.571338 -11.158516 2.6755807 -7.027104 1.0178096 -1.315558 1.3282454 5.001653 10.343867 1.5221237 -5.48944 5.892699 15.49642 14.848172 -6.7698026 1.6418515 10.86813 1.0508184 -7.38669 -14.710257 -10.620042 -9.815681 10.952264 5.2479525 0.2417419 11.713654 -3.0099044 5.6196966 2.0596638 3.369532 5.2583303 10.258132 -4.2065854 7.65539 -8.229279 4.454379 8.120061 4.360555 3.6131613	SYBR Green I is a benzothiazolium ion resulting from the methylation of the nitrogen of the benzothiazole group of N-[4-(1,3-benzothiazol-2-ylmethylene)-1-phenyl-1,4-dihydroquinolin-2-yl]-N',N'-dimethyl-N-propylpropane-1,3-diamine. A cationic unsymmetrical cyanine dye that binds to double-stranded DNA and is used as a nucleic acid stain in molecular biology. It has a role as a fluorescent dye. It is a cyanine dye, a tertiary amine, a member of quinolines and a benzothiazolium ion.
5312419	1.9169602 3.1167161 0.76012546 -4.942809 0.3827732 -2.9736185 -2.2545738 3.7717557 -4.7414656 3.5283618 4.3457623 -5.743766 2.0522425 -1.4210893 -0.7204123 -3.47772 0.98644453 4.196201 -7.0109925 -0.07949017 -2.5427465 -2.3413105 0.47354364 -9.283933 -1.9503063 5.0446706 0.69690245 7.0756617 -4.3881454 -4.746208 0.027897596 -3.5198567 -0.32816902 4.9445877 5.89989 5.0223837 -2.8540301 9.593452 -1.0789961 5.582395 -1.0239679 -6.040387 -0.38175195 -1.6510674 -7.5676494 1.1783552 -1.393077 2.1490388 -0.8842522 4.114732 4.8240323 3.1306252 4.8188868 5.038665 2.3738525 -5.012521 0.3764045 -0.93337613 0.96638256 -2.9875062 -0.52430004 -7.8525147 0.39656705 9.581491 3.6170855 0.62313455 -0.049060836 -1.0364196 3.2189047 -2.9385505 1.2267138 -1.1170124 -3.624109 3.2370157 -1.2657208 0.39051324 -1.0553699 4.7035933 1.9768287 0.84837687 -4.2731943 -1.1563699 0.75332123 6.221744 1.2804637 -0.52872205 0.751409 1.6911886 8.258736 -5.122156 1.6880547 4.712847 5.2317867 -0.9078845 0.1574342 -0.903018 0.635183 -0.16485976 3.4291377 4.334592 3.206831 2.479696 -4.1874123 -0.85305715 -6.2144995 4.5256615 0.44508243 0.81488174 3.0338438 6.103683 -3.3818145 3.725291 -7.0002933 -2.3036768 -0.46799237 -0.25390697 -1.6230154 3.9099832 4.1858025 7.3994217 8.510132 2.3424764 -2.385778 -0.3154019 3.3969438 -11.298499 5.119909 8.208334 -0.6961607 5.26799 8.265698 -5.398154 -3.1488326 2.3490765 5.266195 -2.3089757 3.061054 1.8877039 10.513931 0.9508989 -4.584387 1.11812 0.6305218 3.831636 7.443602 -11.80783 -4.2475653 7.4167395 -6.541621 0.8201796 0.84351915 -1.0437201 -6.5905905 2.4263072 -2.9870696 2.2421083 3.7069883 7.3407736 11.145487 -1.171157 -8.711118 2.65272 -3.3769364 -5.0708265 5.6272225 0.2106741 3.951395 7.4186115 -3.6913314 5.1646194 2.8029618 5.9833198 -0.38882157 1.6688731 -1.6586757 0.21401575 9.91052 3.4940608 -8.092621 -7.858529 1.2111046 0.7949155 -3.6929507 1.1650627 6.029903 3.576837 -2.6034076 -0.108372636 3.490451 6.325594 1.9344069 9.345396 -1.4095747 -1.114261 0.051441636 2.076107 2.4738874 4.792419 4.40841 1.2457343 -4.4262037 0.17887507 2.2644083 2.3996356 0.618822 -5.394161 0.9127385 -0.591269 1.0525905 0.23946044 -3.1896522 0.9778371 4.207325 -7.640755 2.5051606 -2.4614692 -4.3345213 -2.964462 6.525737 -2.9037905 -2.8860805 5.893082 -4.6724033 4.3271074 -13.208622 2.357956 -4.120406 0.5897967 -4.612002 4.772011 1.0401875 1.1010002 -3.4008634 -3.4986632 0.6658455 0.6492642 8.107674 -0.5522208 -3.972422 -0.956596 -1.5368423 -1.8555967 1.793566 -1.0673827 1.4459512 2.0292532 1.4219553 -1.3017377 -3.7116876 6.3390675 5.5717416 -0.9091622 -1.6018205 1.7917479 1.6366371 -2.8249645 6.092605 -4.714649 -5.4638367 -4.0521493 1.7249643 -4.6491303 -1.8544698 -2.8602977 2.9453993 0.7857113 1.986423 -4.939584 5.7284822 -2.4656842 -4.1137524 -2.5907538 1.5742068 2.4745653 -0.51406264 8.362393 -2.8620067 -1.7478063 4.6757345 -3.8113756 -5.161912 1.1924938 -1.5447819 -1.7075459 5.9292974 3.4363902 1.1528819 -1.6520308 5.3902454 4.9851704 6.1787357 1.20625 4.2770824 -0.49095967 2.5008693 -4.2734165 4.0331087 0.13221425 3.0231693 3.645245	Sapienic acid is a hexadecenoic acid in which the double bond is located at position 6 (the Z-geoisomer). A major component of human sebaceous lipids that is involved in skin self-sterilisation and atopic dermatitis amelioration. It has a role as an antibacterial agent, an antipsoriatic and a metabolite. It is a conjugate acid of a sapienate.
5283450	3.171738 9.006107 2.7294242 -7.078392 -1.0327833 -4.6755795 -6.813209 0.9889738 -11.730586 9.21557 14.558977 -6.267779 5.1150837 0.8679613 2.692114 -4.5219913 5.918423 5.9033613 -12.345764 3.574328 -1.4808993 -2.4044044 0.112973064 -10.217829 -5.568757 6.6013656 3.6186874 11.639585 -5.1727433 -7.4621935 0.03727431 -6.9374332 -4.7388735 4.954808 14.672076 8.266765 -0.021184847 10.809388 -0.18344954 6.84092 1.6399214 -10.743212 -2.247615 -1.4219489 -9.238801 3.712684 0.22776112 2.2893214 -3.6342096 5.783945 8.878544 6.563215 8.263204 6.0845237 2.9174538 -6.129121 -1.0271736 1.790623 0.6403743 -5.3359036 0.42044932 -8.893512 0.19926053 11.910649 3.197021 0.6427057 2.8907697 -0.28591222 4.321572 -10.896069 4.4198155 -2.1073837 -4.3626704 1.6288375 -0.99920154 3.3059616 -3.067513 9.0139265 4.7681828 2.1277754 -4.374888 0.2944274 1.9982406 11.613669 3.3808413 -0.2687974 -2.2687283 -0.7762017 11.761957 -9.506 2.2335794 3.5389647 9.028143 -2.1022434 -2.4690247 -1.4181381 -0.77010244 1.3591727 1.2440583 4.662619 4.246653 2.009009 -6.0089087 -0.43174577 -7.7792726 6.056663 -0.63048834 1.4129132 5.0543556 8.685637 -6.5418067 0.65290767 -12.179054 -5.8074255 -0.43523622 2.2085547 -9.01799 8.8706045 5.4474792 10.217035 15.039704 -0.035538398 3.756857 1.2322295 10.60358 -19.95849 10.680463 14.128162 -5.834461 13.010487 10.959956 -8.546727 -5.141437 3.7009008 9.0177355 -4.6206927 3.4877331 -0.67108566 13.369592 5.6319547 -2.8769135 -0.05761674 4.2643437 5.6489573 9.237019 -16.183775 -4.22513 11.227452 -9.245668 -0.7748437 -0.20798546 -2.743405 -9.884079 3.1873662 -3.4305031 1.4065533 1.0120296 9.156438 15.908921 -4.6755295 -12.173102 5.558889 -2.2959092 -5.5062327 11.546169 0.98762614 2.4879634 11.260641 -4.7155037 5.787732 -0.4056888 7.236122 -0.29247615 4.1727953 0.12905511 2.2263076 12.627617 3.9234936 -8.298116 -5.7611904 0.72010165 2.8408296 -4.6918826 0.7173403 8.322835 2.3946283 -3.5194561 -1.7722926 4.005128 6.867902 2.2587109 11.43738 0.9347299 -0.942376 2.7414672 6.6706076 7.213649 4.5779734 6.3766747 3.0397344 0.18594289 1.1120875 3.1861384 1.1825241 3.2714443 -5.8837247 0.855476 -5.225188 2.9188762 -2.3116612 -3.954413 3.5288258 8.449886 -10.362808 4.5351434 -3.4291778 0.6842114 -7.702326 5.646638 -4.6755853 -3.828394 11.732338 -7.1451836 4.3019857 -16.839235 5.7175927 -8.810805 -1.0309625 -4.7184963 4.633567 5.134655 1.3082232 -1.9338945 -6.788908 3.255857 1.0231454 10.741816 -2.90761 -8.337816 -6.1952996 -1.9701455 -1.1691221 2.1867204 -2.6986141 0.015221931 5.1742587 -1.9586811 -0.08037964 -4.598748 14.106193 11.21399 2.2215116 -0.68109554 1.7785108 4.55503 -7.0142717 11.467151 -2.6814737 -10.061349 -7.1483293 5.109654 -6.2604795 -5.524858 -4.2557063 2.8786478 1.8618397 8.921247 -2.8411806 10.610217 -3.061125 -5.906842 -1.6503872 0.48476604 2.7736886 -1.1383903 13.016288 -0.9087492 2.1347742 8.668022 -5.0229836 -7.9220595 7.6286263 -3.5381043 2.7320282 9.083391 8.420148 1.4737722 -4.985899 7.954375 7.9063396 5.4834013 1.2156112 5.4554353 -0.45469752 4.999792 -2.1190474 3.2323866 1.935056 1.2385681 1.9327093	(5Z,8Z,11Z,14Z,17Z)-icosapentaenoylethanolamine is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of (5Z,8Z,11Z,14Z17Z)-eicosapentaenoic acid. It has a role as a PPARgamma agonist. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 20:5. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
442988	0.94712985 4.9724627 -0.51070523 -3.7847934 -3.8520079 -10.664361 -0.37176496 1.162092 4.448884 3.250862 5.21406 -4.9720764 -1.2708476 6.6514754 4.900738 3.0109324 8.630804 -1.4362227 -13.311454 6.9791155 -2.3230217 -11.399623 -2.7940354 -3.900086 -1.5557338 -0.44970357 2.2492588 8.100179 -1.1206076 -3.5944972 0.36429322 -2.824233 2.6152117 6.615995 5.6916122 2.5621808 -0.9435879 5.6410885 0.40596375 0.45868146 -6.576249 4.9440994 2.5985518 -4.387711 0.50423604 0.25683153 3.3943133 -0.071840644 -1.7623272 9.253611 6.565056 -2.2547088 2.8630989 2.6018577 3.110881 4.3344793 -6.1200657 3.8682857 -2.1221297 -0.8456721 2.4246788 -4.668115 -1.1649703 6.9310913 -4.450054 -2.2417302 3.2947214 2.5045466 -0.59695756 0.48865354 2.3555202 0.4469922 -5.1225557 1.7269361 -0.404458 -4.4318156 -8.440978 8.816226 5.71777 6.6528788 -3.2171357 -6.7651343 -1.8228205 2.4709015 2.285529 -4.4452806 -0.042187616 -1.4916971 8.150061 -2.1326656 0.42825773 -2.962684 -1.7060363 3.1598728 0.38654202 2.5948815 4.3333206 -0.5577298 -5.919572 -3.4403777 3.771695 -6.0655627 -9.5236635 -2.6437914 5.8911824 1.585388 -4.108993 -4.255843 -0.07897882 1.7997322 -4.5786614 0.43570226 1.6923066 0.6692245 9.657355 -4.895603 0.2682149 1.3662525 3.8580682 5.8325057 2.7113464 0.5794486 -6.8224525 -3.6193058 6.4536324 -7.562953 6.0133133 6.032945 -6.5369854 4.3133316 0.33788458 3.0011296 -12.293875 3.2919884 12.936517 4.9221497 0.3284857 -3.0335405 9.683878 8.844766 -3.661245 -1.0410248 -1.7240937 2.7410138 9.954351 -8.379913 -5.8289967 4.9679627 -5.0043426 2.4067817 4.7925806 1.4565134 -11.301906 2.3119693 0.13287333 5.1648684 10.48831 4.3560996 4.468528 -5.386829 -8.391263 -0.5482928 -2.7992194 -0.801445 1.6836711 -4.467167 16.183641 5.3530436 -7.839662 -4.433051 1.8490791 4.541747 6.465218 -1.1085097 -0.35410404 1.0982488 6.927547 6.3917356 -3.2833543 2.6852133 -0.33525154 -2.8643284 -11.091096 0.04385054 3.0138812 -2.1521695 -3.7945905 0.15060009 0.3726371 1.1797094 6.3854046 3.0607574 3.2144332 -0.16005096 -3.2352836 3.1740408 6.820955 -0.67248803 0.35836136 -0.2599968 -0.098362684 -3.1058805 3.9384387 6.2478075 1.2593019 -0.11479658 2.7351444 -0.23113662 4.877211 5.903342 1.5329798 2.4697835 -3.4248497 -2.8656628 3.2126265 1.0383328 -2.1081088 0.076834284 2.782454 -1.7056826 1.5079719 -2.478627 -4.4861355 3.9634063 -5.818485 -3.9248614 -0.49876362 2.8447464 2.0708528 -0.9828122 5.1842427 5.2818413 0.6366917 -0.33149043 -3.0674796 1.9522083 0.9791687 0.46816185 -4.073425 -6.282016 -0.5029041 -2.224785 -4.0303993 2.0888062 2.0773969 -2.9800763 -0.31830496 0.033269692 -2.2160869 -0.4536054 4.2768974 3.7950401 -1.5872748 2.6762724 -0.5983365 2.3728027 0.9446217 -6.7209306 1.3052189 -0.42006463 -3.5990636 -5.1787014 -2.8201566 0.52256346 -4.264247 -1.3189002 3.3263955 1.1070808 4.2081423 0.14395463 2.8917837 -0.23225361 -0.5263525 8.483187 7.403664 0.7504633 0.6773383 0.46784797 0.812968 0.0042856783 -6.3613315 -4.582493 -2.1431758 2.2630389 4.372859 -7.5037003 0.00917802 -2.2775476 5.835241 1.2426925 3.4120135 -4.7275414 10.642823 -0.036911026 -0.593315 -9.288472 2.579016 -4.6537533 6.055872 4.8389773	Theogallin is a gallate ester resulting from the formal condensation of gallic acid with the (5R)-hydroxy group of (-)-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group). It is a gallate ester, a monocarboxylic acid and a tertiary alcohol. It derives from a gallic acid and a (-)-quinic acid.
52921681	1.4197754 4.9907455 1.1441882 -6.641771 1.5713162 -6.78954 -2.4049678 4.7246265 -5.6859117 2.7720914 4.8281784 -9.79144 0.32315585 -2.836992 -1.8272154 -3.6558747 -0.7904663 3.3268952 -9.400517 1.4777237 -6.3483114 -4.877974 2.0260584 -11.427955 -2.1752903 4.0816684 1.0698516 8.099327 -5.5702195 -6.624196 0.87309885 -5.0870695 -2.6211836 6.390092 6.1611466 6.1321664 -4.103802 11.582065 -1.5528786 7.7327447 -4.005458 -5.415516 -0.9163116 -2.684417 -10.482338 -0.27222782 -1.9301296 3.391894 -0.20279692 7.8321195 6.4951415 4.2860775 4.2844505 4.656913 4.1875653 -5.3800826 3.1307116 -0.91623616 -0.39717185 -3.407526 -1.0925969 -10.898101 3.8572576 11.568982 3.4499507 1.7977762 1.3856174 -1.3783648 3.454301 -0.43343937 0.36649513 0.49803373 -6.110716 5.720852 -2.9178908 0.4030705 -1.9302711 5.661278 1.7399548 2.750076 -7.293595 -2.2184858 -0.24927117 6.7181215 3.3651936 -3.0293956 3.3918552 3.4847887 11.12718 -4.1898823 2.0035856 4.7064342 3.2307026 0.2674824 0.59994924 0.7078694 1.1359484 -1.2506444 3.95301 4.073336 5.099335 3.4415634 -5.353306 -2.9926894 -7.166744 3.5732238 -0.8732626 1.768923 0.29501703 9.015533 -5.1057563 2.23167 -8.251462 -1.4914868 0.8597547 -0.7189405 -1.0350177 5.3669314 5.4837856 7.028325 8.854415 3.0607996 -5.8869505 -1.9469339 2.3521428 -11.005221 8.451498 11.48398 -0.6583333 4.7351336 10.917056 -4.013429 -5.943497 5.3941855 6.8445635 -3.0644062 1.8075057 3.3021939 14.133497 -0.013552055 -6.8359427 -0.41245118 -1.3940496 4.8345838 10.482111 -13.58347 -3.3116484 8.2968855 -5.945158 2.5325873 2.0535727 -0.23438777 -7.974643 2.9964519 -3.3834784 2.6712604 7.295259 9.468629 12.959002 -1.1493435 -10.2101345 1.6035508 -4.4262013 -7.3458962 5.183569 -1.4117875 8.723036 6.957526 -5.375088 6.1502132 3.5415936 9.443941 -0.21658143 2.339358 -2.6751735 -0.17039217 13.205786 6.588139 -10.723935 -13.204336 2.2810316 -0.058914125 -5.9705853 2.2014804 6.722586 4.1949186 -4.120163 1.7167675 6.2186604 8.073747 3.7983346 12.955667 -1.4809936 -0.44694066 -0.63430476 0.98156095 3.3970492 5.6195936 3.9672668 0.7903152 -6.409814 -0.89876693 2.940375 4.5449533 1.8992022 -5.1206193 1.7873359 0.29217726 1.9849069 3.4940782 -2.7001228 -0.64918053 3.98941 -6.7653766 0.2037071 -0.30277193 -6.6445637 -3.030743 8.0989895 -3.3557496 -3.5496566 6.5342684 -4.6114407 5.9680724 -16.836668 2.3168848 -5.403981 2.8605883 -6.612908 5.912163 2.085513 2.9560204 -5.1360803 -6.0099964 3.2960248 0.9899279 10.875846 0.015786786 -5.4742403 -0.18473157 -0.40365347 -0.9224662 3.1394615 -2.013308 4.809097 1.0726624 1.1299646 -2.0135043 -5.4625697 4.449951 7.109455 0.429259 -2.3893757 1.9533068 0.47561383 -2.3346803 7.3267813 -5.4313188 -4.5538054 -2.1668544 2.514982 -6.124851 0.122284055 -4.129108 5.6158876 1.7900622 1.0047711 -4.925503 7.406401 -3.2875223 -2.998855 -3.837409 1.64239 3.2122257 3.6369271 8.25784 -4.1002493 -4.632997 5.0906157 -3.712865 -5.912394 -0.013087494 -0.9321243 -0.5651089 7.857133 3.4195063 2.0010748 -2.807829 4.9988256 1.8874006 8.402531 1.8965893 7.0156593 -3.6861382 1.6987858 -11.094732 3.355378 -0.3002519 3.8616443 5.9537873	3-hydroxydecanoyl-3-hydroxydecanoic acid is a carboxylic ester that is the O-3-hydroxydecanoyl derivative of 3-hydroxydecanoic acid. It is a hydroxy monocarboxylic acid and a carboxylic ester. It is a conjugate acid of a 3-hydroxydecanoyl-3-hydroxydecanoate.
50994390	6.565501 4.1331515 -3.3858354 -2.4952116 -7.026768 -2.8776286 -8.158189 -0.8034242 3.667753 11.168511 10.503183 -7.6961756 -2.0187805 15.348152 4.5578103 0.35875517 15.55342 -3.1952868 -11.529271 4.242494 -4.096854 -12.76832 -10.6613245 0.04178927 -10.557527 1.1882776 -0.9591119 20.246607 -0.49479112 -8.485222 3.2208037 2.2782028 -1.2755988 7.1356134 13.905213 -0.5262587 -0.78587615 5.345733 -7.403916 -2.179761 -6.0169992 5.6165547 16.823925 -4.2298193 -3.3527396 -3.8043826 3.1362104 -2.1090338 -1.6746479 5.6143146 7.697806 -9.530451 7.1002393 0.86911786 2.3249462 10.235807 -0.7525486 7.2956805 -2.4480102 -2.0461552 9.718342 -7.731602 -4.3193917 15.960129 -6.193243 -5.000929 4.5041084 4.932801 3.9209347 -5.0038652 -6.689584 2.65264 -9.644472 -1.703402 6.6897397 -5.136428 -2.2700315 12.680838 5.9067197 4.154456 -4.8946795 -1.8103503 -1.054183 9.541252 2.7252896 -7.171808 3.5733285 -8.029893 13.643662 -5.928929 4.2165995 -2.0181034 -3.2108014 2.404469 -3.5457485 6.248575 -0.45801535 3.013783 -5.9840646 -5.4768124 1.1570412 -13.632513 -7.8428473 0.86746806 7.978721 7.6580734 -8.16429 -11.685981 -4.5742645 10.290892 -10.077931 4.9765244 2.52025 -2.318484 9.238782 -7.2366247 -1.1167065 -1.7958293 8.107282 10.837826 4.453582 4.740626 -1.6547384 -2.1946876 11.437406 -15.782439 12.050406 4.431743 -4.860073 10.465126 2.0258842 1.6238608 -12.666868 2.8919392 10.882599 5.246226 4.9303074 4.7562904 11.526249 11.737609 -6.7265005 -0.64862245 0.468486 7.097233 1.5303932 -9.687736 -7.8503613 6.0491424 -7.2622747 -0.9039159 -6.6474934 -3.9656882 -9.859699 3.8319607 6.585921 -3.1424012 6.009123 6.356717 9.694696 -6.563316 -7.385087 2.4813702 -7.340224 -6.367858 -13.902945 -0.33206147 9.402854 4.7585945 -8.282797 -5.1367784 2.040114 8.194717 -0.11982158 1.3368845 -4.2921 -4.561775 -1.5416412 9.499251 -1.9100955 3.249146 -4.864048 5.3200874 -10.023193 -1.3058021 7.353387 0.24667317 -6.947261 1.8315611 2.2919905 1.4362079 9.004657 6.626502 5.755924 -6.567409 5.0928345 1.8334718 9.090365 -2.2324755 2.2037082 5.251535 4.463879 2.109171 6.3026114 11.554616 4.4290643 6.2018433 7.3352156 -3.5494213 2.7000463 5.7128158 0.087346956 -1.1424996 -7.7136574 -9.204163 3.7572908 2.888303 3.8839083 -3.5495422 -1.316711 2.6030796 7.5287876 -6.5230985 -6.6695395 -0.6854763 0.50224125 -9.620664 -3.5310628 2.1147718 1.1586586 6.4564223 -1.4795632 0.14175625 5.272954 -4.623763 2.9069047 4.315005 3.8297844 -0.23706521 -3.7347212 -12.781461 -6.024249 -0.09373 -6.5307746 2.261836 -7.536152 -1.3552928 0.26340887 8.237842 -4.907572 -6.828027 2.2536757 2.8236563 -2.786526 0.92618483 -0.55912924 9.555533 7.351307 -6.2028203 2.5187833 -0.3116247 -9.900273 1.4355339 -8.049144 0.2395377 -7.576916 -5.965768 2.3168497 -0.8729706 5.931232 -1.8594222 0.4933086 -3.0571952 -3.4574478 12.731613 8.419103 -2.2718213 -1.4040538 2.8833275 -3.6855497 -6.966746 -15.536009 -1.9530935 -0.99875605 2.0242999 -0.67706954 -8.779055 -14.727916 0.21134079 12.762071 6.2185287 6.0317264 -1.3726435 16.95617 4.2037573 -5.4917054 -15.466305 1.9448645 -3.6633365 1.2293352 7.7630763	Cornusalterin L is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23S)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tirucallane triterpenoid and a member of oxolanes.
118987333	2.752917 10.345036 -1.5803927 -1.0058489 2.0864813 -10.291295 -5.4122224 5.8898954 6.123798 6.178997 5.0648317 -7.569869 -3.4526212 10.866798 3.5169468 0.7337296 4.131646 -1.1196748 -16.04362 6.0963683 -6.427756 -6.6005716 -11.080567 -2.5729253 -7.634231 0.1004341 -1.9143646 7.0451975 1.2307901 -4.627302 2.365853 2.9450276 3.027149 4.9389553 10.072249 -0.027663171 1.2017063 5.2303634 1.1239254 -5.686138 -5.375958 2.630293 -1.1626304 -1.9825068 -5.2685738 -0.82498777 3.6769972 -0.7507445 0.7304416 4.706633 6.7302446 -4.0692506 4.560458 3.5490165 5.343852 -1.9399548 -1.796046 -1.126699 -5.3237147 -4.8862906 1.5055652 -2.9989977 2.6185694 7.0094247 -3.7664657 -1.4419007 0.020753361 2.9133992 0.7614067 1.4002274 -0.67644095 1.0940638 -8.261783 1.3657814 0.5053303 1.6227165 -7.872458 7.5792623 4.3505054 3.242037 -2.2801526 -4.6008945 2.2756531 3.6892395 -2.7174137 -0.12509498 6.5279045 -0.1646962 6.131165 -6.841737 -1.7723503 -2.7918062 1.3329124 -1.7387942 -3.7033186 0.35197777 4.610035 -2.0804038 1.1213177 -2.3951578 2.9639454 -0.5678301 -8.306425 -0.6440701 5.2867975 -0.37679762 2.247347 -0.5578695 1.346432 6.2394633 -6.1247144 -0.68979925 -0.6650865 -3.022016 10.632494 -4.7148285 0.08735149 1.8873593 9.369421 4.7068815 6.722532 -0.70817894 -14.331871 -0.8673775 7.3155103 -6.7104244 13.71037 4.1726193 -4.335522 6.601165 2.165724 3.5127277 -10.665445 8.50771 14.6893215 1.2954403 5.422868 -2.256799 8.21621 9.786829 0.8959173 -2.242294 1.1909741 6.2069187 9.31858 -3.4827433 -4.9723854 11.608338 -11.501531 1.7050308 8.61445 0.9049146 -13.227551 -0.78106076 -2.6653192 1.0018629 10.885627 7.2170043 7.0095086 -5.971999 -3.9551742 -1.2334104 -11.733261 -2.277385 0.2282514 -7.019998 15.98913 4.261688 -4.4790845 -2.6406786 2.8417442 -0.84679544 8.562333 -4.246281 1.4477714 -1.0959952 5.3396416 1.1317319 4.4456215 4.797644 -2.4790933 -0.6486007 -1.1772773 -3.076771 7.4223833 -1.904941 0.73147196 -2.7989612 0.4186018 -3.964719 8.841547 1.2462039 -0.246003 -1.8442502 -3.594208 3.2144997 -1.6081266 -4.0845966 -1.2325099 -0.77127784 2.2857673 -4.010386 5.7907534 6.5011773 4.31077 3.1191916 0.98096395 -4.62812 6.590952 6.1423264 1.9180522 4.2411065 -0.57356334 6.4112244 -0.07513409 6.734411 3.3561707 4.960161 0.667448 -2.9817214 -1.2285948 -14.062018 -3.162314 3.450144 -5.623947 -6.5575643 -0.49904892 -4.8715677 3.1018293 -4.520894 0.24200274 4.63567 0.7047969 1.1435256 -2.234549 1.7352986 5.8432775 -1.0973203 -0.11747435 -3.12766 0.6106094 -6.1846666 -4.4926724 0.52149224 4.5931783 -0.7881603 0.28652123 -2.2129078 0.13683324 -3.665978 4.650053 2.921757 2.6354668 0.8094504 0.6793445 5.555926 -0.29058766 -11.046755 -2.3848145 -1.3420141 -4.5904946 -1.859427 -1.7526844 3.5657177 -1.4294252 -1.9814631 0.5564068 0.15835355 1.0838374 1.9426017 0.9629124 3.5415058 3.9159207 -1.7844784 12.3493805 0.5465978 3.4550977 -5.696298 -1.8483659 1.1192702 1.6847012 -5.568673 -0.9421733 1.3577081 1.8422868 -8.989867 -1.0645026 -4.723127 1.5961739 -4.4033446 1.2872583 -3.6659458 7.8292174 -3.446761 -0.35310638 -7.3369384 -0.31919014 2.4221814 -0.0957097 1.8422093	8,5'-cyclo-2'-deoxyadenosine monophosphate is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of dAMP. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, a bridged compound, an aromatic amine, an organic heterotetracyclic compound, a phosphate monoester and a secondary alcohol. It derives from a 2'-deoxyadenosine 5'-monophosphate.
9548586	4.733495 6.802012 1.9302642 -6.448803 -1.8333349 -6.859789 -4.27965 3.789129 -6.7212915 5.938591 8.681153 -5.792018 3.7161686 1.8890095 1.0819141 -4.87978 3.141129 4.868774 -10.828993 2.6411843 -4.1375537 -4.1113925 -1.3925886 -9.758405 -4.4379606 5.906203 3.9685986 11.616319 -5.5326915 -6.1835585 -1.8388098 -5.1972523 -2.1738765 5.6021733 10.384515 6.4043503 -1.0472096 7.971895 -1.1975156 6.1319814 -0.09990231 -7.0019927 0.2907409 -0.8947113 -7.52936 2.9474838 -1.2476524 0.76438653 -2.4456065 2.0254624 6.7331686 3.9914849 5.3873806 5.210141 1.8663331 -4.4609914 -0.7885002 -0.23127659 1.4760833 -4.3308463 0.32577285 -7.5242443 -1.6515828 8.9223385 3.628511 -0.34807983 1.5818225 -0.22283565 5.350005 -7.6124587 4.7807913 0.1638659 -5.99064 1.9751855 -2.5802803 1.3272157 -5.116551 6.17744 1.8707765 3.0510747 -4.3461637 -1.4696048 1.0281157 8.019375 1.2122941 -1.1002657 -2.2472134 1.1706989 8.202471 -4.8914523 2.3133414 4.0576777 5.922592 -1.3363516 -1.5245448 0.48767418 0.037476845 0.07242153 1.7502356 2.8497384 4.562867 0.924927 -4.913215 -2.2846918 -6.327441 5.3765335 -1.5381387 -0.06942426 4.1028357 6.788912 -5.979839 1.1501113 -10.12711 -3.4359355 -0.30354932 0.9202942 -4.7168283 4.0057473 4.9920845 8.812588 12.528601 0.28291705 0.6651691 0.68675786 5.8683214 -15.908721 7.6077757 10.024666 -2.917833 6.1247454 8.915797 -5.990679 -3.437025 2.0039809 6.091782 -4.431422 2.5519447 1.0975598 11.723409 2.2448876 -3.6450906 1.1630481 2.9567049 5.329462 8.442149 -13.147327 -3.9044044 7.423644 -5.8007307 -0.7518134 -0.6008438 -1.2747685 -8.0884905 2.0534859 -1.5328236 0.99054545 1.0249528 8.343097 12.380445 -1.4004092 -9.999072 6.2729325 -1.1047776 -5.9155984 6.808549 -0.48127457 3.1176422 8.536853 -3.8875844 5.4052653 0.92019266 8.816065 -1.9352924 2.7009516 -2.5705774 1.7073603 11.869925 3.8954155 -6.212094 -7.369837 2.7633803 1.898924 -6.703588 -0.15601192 5.604322 3.3992078 -5.0244937 -0.80090517 3.5705762 6.876973 3.76889 11.69171 0.64718455 -2.5649471 1.0463691 4.9132285 5.814161 3.8997338 5.461049 0.8168559 -2.05578 1.2133251 2.4905186 1.1868727 2.7551646 -4.470742 1.0823262 -3.34632 3.192412 -1.3943837 -3.070693 1.5137163 4.8196273 -8.390439 3.2024686 -3.6692896 -2.1327333 -5.3374376 6.0315847 -2.7788856 -2.119511 7.0530686 -4.12871 4.462994 -14.000756 2.5438218 -5.6038656 0.69135815 -4.449436 5.1024446 3.0775073 2.2617803 -1.12069 -4.322567 2.9997067 -1.8761747 8.122187 -4.0298686 -5.8289366 -5.4852343 -2.0818837 -1.661767 1.3460584 -3.7396145 1.4449278 4.3099294 -1.1822219 -0.5282516 -4.0436034 7.426105 7.083678 1.4042464 -1.145576 2.0538044 2.81427 -4.0549207 8.468771 -2.446355 -6.851829 -4.3081374 4.2547626 -5.5949507 -2.073315 -3.5081058 3.074946 2.963448 5.9081235 -3.2761679 6.9725695 -2.8471038 -4.825111 -2.1551895 2.1229599 3.547701 0.031637147 10.19309 0.35926592 0.8640672 4.5328946 -4.7210712 -6.6026516 4.013579 -4.1292987 -0.09263563 7.921659 4.9498158 0.59305954 -2.1746254 7.116968 5.7576637 6.8692145 2.944103 4.3640146 -1.1420783 1.4674723 -2.5915067 1.8721834 1.8636838 3.9524207 2.501147	(9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate is the conjugate base of (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienic acid. It derives from a (9Z,11E,14Z)-octadeca-9,11,14-trienoate. It is a conjugate base of a (9Z,11E,13S,14Z)-13-hydroperoxyoctadecatrienoic acid.
12681	0.12156744 -0.41414085 -0.22931 -0.972373 -3.6333072 -1.8740865 1.1027216 2.2383308 -0.44731438 2.5758727 0.40463594 -1.511861 0.71660984 0.55321753 -0.41841412 -1.5265187 5.2804 -0.083095625 -4.175791 1.0959284 -2.0785568 -2.718809 0.0908653 -4.764468 -2.266473 -0.39915743 1.7567397 4.256401 -2.7107215 -2.5343 -1.2035271 0.20175716 2.3162136 5.155134 1.3763844 2.8806093 1.5289562 2.465327 -0.34938297 3.7072122 -1.5636991 0.89945936 0.37592152 -1.8922169 -3.2354007 0.7573949 1.6816784 0.09538299 -1.0507411 2.130542 1.9274379 0.77506304 1.8798982 2.126321 1.9349312 3.1729052 0.44117895 -0.54773086 0.46352392 -2.0075688 2.1765041 -3.5624928 2.0515647 4.159676 -1.4929177 -0.30553898 2.359239 0.5909306 2.0846262 0.93393445 0.983312 2.6467216 -3.8726408 1.6459785 -0.34771198 -1.2214587 -2.1092498 0.43430305 1.638396 0.7574259 -1.5042831 -1.102211 -0.08746065 2.4574435 1.5338223 -1.8826014 -0.13836738 2.3626246 2.384433 -0.41786098 -0.60058594 -0.048337687 1.3630908 2.6545873 -0.014145263 1.3988235 1.789592 0.07296999 0.26053515 0.84832495 1.2293546 0.2649684 -0.69216573 -1.0408216 -1.9268092 0.30598104 -2.801416 1.8075076 0.98104084 3.645244 -1.6018178 -0.941429 -3.7518969 -2.5470264 -1.9777775 -0.39035183 0.50269103 1.5202773 0.24769792 2.8174293 0.15788987 0.24883954 -0.30233794 -1.3000865 -1.1751713 -1.9115471 3.076033 3.1148593 -0.996053 3.4426389 2.1294148 -1.1072644 -3.1627097 0.9363517 2.2550087 0.3725056 -0.40758917 2.276644 6.239813 0.6864052 -3.5800343 -0.48230588 0.55293894 2.9745595 4.437515 -7.140254 -2.9985428 2.488524 -2.6890008 1.8961879 0.046686962 -2.700661 -4.1470942 2.4887712 -0.0627442 1.0527077 2.411784 2.98064 4.3933835 -0.62429786 -3.6559997 1.2176033 -1.7241436 -2.3870425 -1.675754 -1.0145973 5.1811266 3.976488 -2.4612014 -0.20350185 2.044249 2.9346323 1.1602737 0.76720226 0.29231137 -1.6659758 5.560774 4.2303643 -2.7903693 -0.99091834 3.3468614 -2.8145087 -2.809183 1.3992726 2.1815102 0.8425371 -2.2194214 0.9717238 0.5990897 1.1340419 2.8171732 2.470512 1.6036553 -1.5486205 1.2124041 1.9212935 1.7605262 -0.18374261 1.0414032 0.09547373 -3.1154747 -0.07208844 1.1108407 2.27444 -2.7797463 -0.64167494 0.6864716 -0.48467767 1.7946464 0.8466594 1.7135597 1.7887965 0.10937768 -0.91367793 3.4719594 0.7294104 -3.0458212 -0.5623261 3.7900188 1.2653635 0.16409783 1.2956742 -2.805383 2.3021955 -5.0784883 -1.0427399 -1.1400769 3.0767584 -0.4647745 0.7322003 1.4439703 2.1133232 -1.8159993 -1.2103455 0.122658506 1.2705674 2.0571876 0.012444392 -1.5585409 -1.747475 0.57705283 1.2016536 -0.24347131 -0.33524266 0.65905905 -1.1060629 0.5340072 -0.23997222 -2.6591413 -0.44617957 3.145664 2.7214715 0.18951622 1.4913939 -1.7360774 -0.66838974 2.2080054 -1.9885868 0.040691316 -0.65979207 0.16250007 -1.430087 -1.207369 -1.7606072 -0.49010086 0.12462198 2.5258152 -1.0631114 1.716603 -1.8379396 -0.95868015 0.294108 2.608966 2.7045631 2.3137827 0.057383362 -3.5854483 0.107927896 -1.7114885 -0.6690355 -4.3713627 0.82823884 -1.4682114 -1.3329934 1.5948837 -1.1421593 -0.6494385 -0.84650165 3.037326 1.7763243 5.1867447 -1.1111507 4.311171 -2.0264049 -1.283198 -4.5338697 0.51753074 2.5819619 3.6364627 1.5642165	2,2-dimethylglutaric acid is an alpha,omega-dicarboxylic acid that is pentanedioic acid with two methyl groups substituted at position C-2. It has a role as a metabolite.
5281732	4.037949 4.440278 -0.8230929 -2.8262663 -9.207334 -5.8714156 -5.8319664 1.0424773 0.5096121 8.090599 5.498403 -1.8040406 3.0305781 6.286797 0.7001673 -0.55729854 9.807783 -0.8474202 -9.201686 5.080731 -4.050739 -3.9404688 -4.9687967 -8.900292 -9.4204 -3.3563888 4.045247 15.729579 -3.701111 -3.5456688 0.1969188 -1.4961879 0.19234124 7.6043115 7.9055037 1.1712426 4.8655386 4.119829 -0.8180854 1.3049319 -2.1008146 3.8418472 4.5420356 -2.3578157 -2.784639 -5.0880027 3.9702733 -3.1090293 -0.904253 4.070814 8.581716 -2.9776614 4.7807155 0.28818837 3.4618382 4.4817734 -0.8820405 -0.09559751 -1.8027948 -2.8872554 4.0480056 -7.616924 -0.50141865 12.703983 -2.5021133 0.7751653 3.5780475 0.12017977 4.4890146 1.46269 -1.2340347 6.293806 -6.9732533 2.4406297 -0.3179968 -0.5678092 -8.372853 8.342319 4.5253005 4.429777 -4.9189363 -1.0905071 2.8662279 6.7001524 3.2422116 -7.8445745 3.916442 -0.751547 13.247385 -4.310264 -2.562282 -2.1204553 1.501469 4.0323005 -3.3949437 3.443705 3.1435804 0.49549925 -1.2829418 -0.37130067 5.104021 -4.0885286 -4.936777 -2.6515336 0.4271844 1.5467192 -3.7176204 -1.4362411 -1.2630316 8.037135 -2.026767 -2.2329385 -5.814806 -3.7611258 2.8949795 -2.6361437 -2.8174932 3.7343404 4.9681344 4.665264 -0.05678904 -0.23082826 -1.057413 -1.1422266 1.0049248 -10.352288 10.374375 6.8288875 -1.1072302 9.118227 5.59268 -1.0829135 -11.57728 6.51738 8.378115 1.627629 1.9463174 4.4122157 9.345575 4.716404 -4.9452896 0.5237599 -0.3832501 4.270292 8.186483 -13.619118 -4.5978446 7.4519324 -5.676543 2.9304173 -0.88287354 -3.0103376 -8.943057 5.2330427 1.1487129 0.82951874 2.7890248 8.0655365 8.712207 -4.039974 -8.780138 2.551071 -4.9276943 -5.1027308 -5.3172026 -2.686164 13.307141 7.34269 -7.8877473 -0.56105196 1.7554849 6.902836 3.1182888 3.412703 -1.065475 -2.8111763 5.701589 10.332574 -3.1784112 0.7253714 3.3869145 -0.26690528 -6.6331744 -0.019295871 2.410962 -2.4741979 -4.3757105 2.6871161 0.5685507 3.373929 5.346164 4.9929595 4.092875 -2.7666185 4.67927 4.691426 5.781206 -2.9725063 2.590218 5.821894 0.7230346 -1.7281567 3.1723993 5.6356363 0.22370562 1.9887195 3.1732345 -2.793894 3.5143466 4.950823 4.9968762 -1.1573231 -0.1434505 -2.0851555 1.3274587 4.9210525 -1.6670965 -1.2452345 3.0318568 3.531842 5.0164843 -2.414148 -2.687844 1.9719825 -8.041286 -3.1175573 -2.5566442 2.7349792 0.0081715435 3.2537792 4.3115325 4.1248417 2.623863 -2.279677 3.3144665 2.759249 2.1405754 -0.20874667 -3.6970778 -5.134032 -1.3821025 0.32771406 -1.0355889 -1.5671396 -0.59437054 -0.42907494 -0.8284588 0.728191 -6.1551948 -3.1223018 4.864643 6.8283663 2.9113774 1.8817476 -2.115779 2.1958508 1.2335018 -5.2889266 -0.22305611 1.4091791 -2.9027016 0.61249405 -4.591514 -4.182076 -3.3043923 -1.136782 0.5737894 -0.17729893 4.1991405 0.04594019 -1.33607 -3.0244937 0.61364436 5.2092214 6.630775 -4.0422564 -4.1277885 -0.0008265376 -2.3675232 -2.358403 -11.339803 1.8293118 -7.1265917 1.5717466 3.0258796 -4.4931087 -3.6000805 -2.3644996 3.6320143 3.5424829 5.7598147 0.94181335 11.545338 -3.5368023 0.07470518 -11.275799 1.3632569 2.359644 1.9870465 4.2369494	Heliosupine is an azabicycloalkane compound having angelyloxy and echimidinyloxymethyl substituents attached to the ring system. It is an azabicycloalkane, a diester and a 2-methylbut-2-enoic acid. It derives from an angelic acid and an isocrotonic acid.
6950168	-1.3761845 1.4535582 0.3369941 -2.307009 -0.18252645 -4.682905 -2.5435226 0.96575284 -1.5138069 1.4272691 4.0067077 -4.294313 1.0641638 4.7842236 2.495477 -1.2369946 1.667132 0.3103734 -5.163538 2.9902785 -2.9903095 -2.7073314 0.18837523 -4.702062 0.55664474 0.41014755 0.13129845 4.9595213 -1.3981473 -2.194772 -0.70799863 -2.5893052 2.3028007 2.4998822 0.10455649 2.51481 0.46079376 2.4104044 0.33571163 1.7556459 -1.8833863 0.73792505 0.8119034 -2.9781308 -0.13415071 -2.105712 3.7486687 -2.6597497 0.17557627 2.9039438 4.0511336 -0.28452572 2.72945 3.2114916 0.16051063 0.83479303 -1.416161 -2.922784 -2.1288435 -0.494439 -1.5957073 -1.4968534 -1.8692231 1.8083494 -0.24190515 -1.0566043 0.60385287 -0.33300474 0.5100002 1.5713595 1.5298756 0.57931226 -1.1345525 0.4182852 -2.164785 -1.8007442 -3.4281685 3.53228 2.7783403 3.6116261 0.30426502 -3.744386 -0.46809986 -0.4286242 1.0855944 -0.81428194 -1.3155164 -0.06883761 3.6567926 -1.1632903 -1.4570148 -1.4319036 0.06327781 0.43263555 0.9150343 1.4028966 1.2203747 0.10046388 -2.3816824 -0.762918 0.6594722 -3.6063795 -3.8487496 -2.5068665 0.6876873 0.98114645 0.009686716 -4.0672965 1.5791955 1.0230389 -2.3393836 -1.5340542 -3.5217152 -0.66058373 3.5435097 -1.458414 3.020527 -0.61572796 0.8469597 2.3030438 3.0632162 -0.66520983 -2.8408158 -0.9824017 3.2895741 -4.4892035 2.790395 3.6838503 -1.166421 0.87819076 2.645443 0.11884842 -4.396024 0.6527743 3.9840112 2.8432913 -0.5278179 -1.6203368 4.0881314 2.437174 -2.211805 -0.40645304 -1.2562203 2.5763514 5.7215977 -5.0934367 -0.5884798 0.7759841 -2.5515342 2.0401182 4.0796185 -1.5686957 -7.086694 0.5316215 -1.531592 2.0230055 3.8558946 0.71301246 1.4745933 -3.1687436 -4.011982 0.44533387 -1.1187241 -2.4037497 4.1643243 -3.3053792 5.5571465 2.7898185 -2.0983725 -0.690415 0.6689408 1.149255 3.4437222 -0.17025787 1.8717552 -1.3235402 2.956543 1.5754375 -2.457034 -0.7970827 4.56866 -0.62889844 -3.7634082 -0.9811674 2.8057976 -1.2185955 -3.7365034 1.9853755 -0.2901364 1.9075799 3.4381914 0.292562 0.88826376 -0.5585027 -3.8765743 0.5740869 1.8000927 -0.34412548 0.054134786 -1.593707 -1.1161844 -3.5125785 1.6782439 2.4799957 -0.50251913 -0.41542837 -0.059646714 0.08605833 2.8779685 2.5711477 -1.4879259 2.2840605 0.43355167 -1.0006913 2.873394 -0.31812415 -2.9145212 0.9152005 0.8014945 -1.1644833 1.9230583 -3.4048164 -3.5463912 1.0484045 -4.715437 -0.712406 3.9036665 -0.51857954 -1.4775776 -2.3991044 1.4983811 4.763135 -0.6580165 -1.9560657 -0.5687871 0.5417058 0.17604086 -0.33562958 -0.07519124 -0.22119197 1.3916342 -1.6572334 -1.5771037 -0.5122233 1.3472655 -2.002459 1.2819834 0.5633693 -1.8243474 0.6567621 1.5026542 3.121546 1.0787079 0.28437832 -2.1976748 -0.29206723 1.7470425 -3.0361254 0.3264472 -3.3981814 0.27225852 -3.519563 -1.9166806 1.5097213 -3.2344983 0.43405318 -1.0733044 0.39176375 0.85533214 1.7713675 0.26007324 -0.757023 2.1730287 5.762354 4.974284 -2.1517816 2.6067023 2.4130776 -0.10094601 -0.5231886 -4.9583917 -3.311003 -3.7713428 2.1809502 4.014839 -2.2439244 3.3123507 -0.2677354 3.5105999 -0.70451844 3.569111 0.90483004 3.8909464 -1.8641099 0.6733844 -2.5653613 0.42672473 -0.661337 2.4810498 3.183671	Homovanillate is a hydroxy monocarboxylic acid anion which is obtained by deprotonation of the carboxy group of homovanillic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a homovanillic acid.
16722117	0.32381922 2.1774232 -0.71194375 -2.0977957 -1.7050374 -3.2967525 -1.07678 1.9700959 -2.392589 1.9430116 2.114603 -3.2877254 0.19146058 -0.08739275 -1.6304368 -2.9170337 0.47989732 -0.18248054 -3.7762864 1.4010143 -2.8599367 -2.5511177 -2.251929 -2.312812 -1.4408059 1.504504 1.512143 2.453066 -1.25083 -2.836755 -1.5671396 -2.3668315 0.40509367 2.6572382 2.9888935 2.0572622 -0.20972295 2.066643 -0.27915734 3.7080934 -0.94468427 -1.6802785 0.19798471 -0.29432553 -3.4411912 1.6446123 -0.08861114 -0.0043652654 -2.0916088 1.0938714 2.7670803 0.5300278 1.4419074 1.8225913 1.1274412 0.38625532 0.41366333 -1.3078371 -0.8096055 -0.8187368 -0.03251648 -1.7873071 1.5583378 2.3671048 -1.6657408 1.9195584 2.0138843 0.9885189 1.185611 -1.4216026 1.8660553 2.3263235 -2.477849 -0.5278599 -2.2655807 -0.3965722 -1.330278 0.63456976 0.21825188 2.7189887 -2.6525571 -2.6626925 -0.32610357 1.5430119 0.9121981 -1.4163022 -0.32021177 1.8294694 1.113058 0.061275393 -0.9062702 1.3063468 -0.36306575 1.0671757 -1.2202386 1.0267164 0.23987171 -0.58738625 -0.92717254 0.077814355 1.8467374 0.36425757 -1.4748706 -2.0963733 -1.9973562 -0.25431404 -0.753784 -0.32137936 0.6688727 0.41040635 -2.3407273 -0.90289885 -3.0795429 0.31987286 0.7215675 -0.47639066 1.3218381 0.7990755 1.2837917 2.5281644 2.4854755 -0.30618948 -1.8677905 -0.69046706 -0.39182737 -2.6007237 2.7103708 3.1796594 -0.67629004 -0.60087436 3.6141934 -0.681431 -1.1613516 0.67421 1.3457798 -0.8352903 0.11067919 -0.590528 5.062406 -0.4313732 0.032425165 -0.4027542 0.74341106 3.37774 3.2127733 -3.6071408 -0.5741368 2.3734035 -1.258875 -0.05340191 0.8336581 -0.17072707 -3.3312685 -0.17753859 0.4833283 0.4770115 2.5124142 1.4546176 2.1046073 -0.27963245 -3.6520622 1.9723618 -0.31209534 -2.3074892 1.5382297 -2.653231 2.0456088 1.5607618 -1.3232242 0.31821847 -0.77324164 2.2008417 0.5156127 0.18525591 -0.27086145 -0.83483326 3.858874 1.6672387 -1.6371179 -4.3995 2.4164555 -0.5920222 -2.272374 0.32783803 2.2625775 0.64454037 -1.3701873 0.16318549 1.8754184 2.1155236 3.0552402 3.7456045 0.44994277 -0.9852781 -2.2647614 1.2609613 1.460977 1.5137095 0.6833839 -1.137581 -2.8158014 -0.70370317 1.5678107 1.8664664 0.797072 -0.47827446 0.82553244 1.0715296 2.3878727 1.1676149 -0.25806952 0.5862412 0.14611724 -1.3228698 1.1220857 -1.3460026 -1.3368793 -1.119933 1.7133826 -0.08849724 -0.7711475 1.1110656 -2.0948966 1.7746607 -4.082214 0.5563266 -0.8759601 0.26498145 -2.9767487 1.5205618 -0.6927738 1.0814902 -1.9707 -1.2023473 1.8339769 0.044682443 2.5716777 -1.6072239 -0.1856172 -0.6552913 0.33223915 -0.24548557 0.050837368 -1.0321172 1.3019176 -0.8517546 -1.0761812 0.7815873 -1.5590022 1.1993865 2.69285 0.73920715 -0.20172292 1.8024713 -0.12637882 -0.2052542 2.8648694 -1.920116 0.24647817 -0.3228651 0.981352 -2.3707116 0.30023175 -0.9233621 0.61779547 1.3418474 1.7425435 0.32416007 2.4603586 -0.8076582 -1.9680386 0.13423964 2.0189676 1.6331439 1.7547987 0.9243355 1.6396582 0.2310154 -0.44244605 -1.1308163 -3.0883453 -0.22140093 -1.1698326 -0.35622117 3.0691402 -0.61498517 0.06499125 0.028229278 1.8617423 0.4605273 4.0537667 0.21414325 1.7867894 -1.2149487 -0.9814595 -2.1630116 -0.025882512 0.7022712 2.1732156 0.95266217	(S)-4-amino-5-oxopentanoate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (S)-4-amino-5-oxopentanoic acid. It is a monocarboxylic acid anion and a gamma-amino acid anion. It derives from a valerate. It is a conjugate base of a (S)-4-amino-5-oxopentanoic acid.
857	-0.36027947 1.3971524 -1.7178692 -2.2927637 -1.2060893 -3.3834417 -0.2475487 1.0846401 -1.3509274 0.0022515878 1.0276213 -4.753202 -0.22895095 0.5653735 -1.388242 -0.9611727 -1.1951771 -1.537709 -4.523199 1.6923053 -3.2418108 -2.4792497 -1.166199 -2.3787732 -1.4293478 -0.079678476 0.31260645 1.9296964 -1.4162769 -2.5185702 0.92984843 -1.4860253 -0.40769058 2.3870237 2.4416993 1.6873325 -1.0304066 1.2168112 -0.74500144 2.4706366 -0.62318593 -0.23046698 -1.1012388 -1.0939689 -3.8721268 -0.17452772 0.0032636598 0.78791475 -0.28395504 2.4136271 1.9923989 0.6190603 -0.10467871 1.3801965 0.7377852 0.17693616 1.1723211 -0.016003251 -0.6252654 -2.3043196 -0.9809699 -3.3214111 3.0965292 4.2374134 -2.3076067 1.769549 2.595465 2.1596584 -0.5960543 0.26985937 0.3720673 2.7887895 -3.422128 -0.88297635 -1.5777245 -0.75507927 -1.5393062 1.2029513 0.8316238 3.3601031 -2.2152529 0.30154952 -0.84729457 2.491741 1.6189146 -2.290933 -0.2871804 0.98308396 3.1691394 -0.53144467 -1.4167255 -0.21632446 -0.60127574 0.897279 -0.67552245 2.3180308 -0.11133458 0.6116119 -1.8631889 1.0363494 1.416038 0.13334438 -0.9353036 -0.87105536 -0.33601764 -0.9178346 -1.3106191 0.89188915 -1.3267264 0.4609332 -0.8885284 -2.1998909 -2.7851417 -0.18254414 -0.3309815 -0.40505874 1.4061034 2.0950665 1.0051904 2.6240578 0.22884613 0.9536802 -2.0959852 0.61869454 -0.28910828 -2.1361244 3.397436 3.553625 -0.57252604 -0.9282083 4.422563 -0.2668529 -2.4612782 1.5675842 1.9232352 -0.69890094 -0.9100732 0.9620318 4.8141007 -0.1853523 -1.3960032 -0.18772778 -0.94133985 1.5953704 3.4230926 -4.5398254 -1.8976115 1.932335 -1.8245897 0.12565823 -0.01967945 -1.3819808 -3.6712918 2.235745 0.46773586 -0.2471819 1.6472119 2.131264 1.7061992 -1.008923 -1.7403597 0.4368569 -0.7009565 -2.722936 -0.068916336 -2.0133932 4.0560846 1.638658 -0.76149404 -0.63152593 -1.1250688 2.805958 0.8263491 0.6513866 -1.1124742 -1.468026 4.314201 2.9240072 -3.9599273 -5.020072 1.9801435 -0.8558954 -2.3547037 0.33129606 2.8141267 1.8128631 -1.5573233 0.5685524 1.6165377 2.788976 2.434673 2.9783099 1.1189897 -2.6200862 -0.09490185 -0.095191434 1.0247403 1.4600486 0.9720755 -0.5575706 -1.5620415 -0.11248842 0.29600018 1.6074853 -0.24911997 -0.41752338 1.9215351 -0.35706028 2.0697594 0.87003523 1.0537574 -0.70811594 -0.94903547 -0.054646865 0.4005713 0.91258335 -1.4936554 -0.104785055 1.7388289 -0.0076002628 -1.3570789 0.47955754 -1.6845336 1.4764011 -4.766973 0.31737173 -2.1195748 1.1825352 -2.8113146 2.5385158 0.7668997 2.7120404 -2.1913886 -1.5494776 1.9410682 0.16672826 1.4109361 -0.3253584 -0.84340507 -1.2445116 -1.085376 1.4390982 1.0051409 0.016691059 0.95235604 -0.9576876 -1.0513592 -0.6900625 -1.9257625 -0.21026874 2.1889112 1.1348757 -1.1296382 1.3331959 -1.1410341 -0.16414706 1.7564926 -1.2018234 0.39730448 1.3341682 0.31139088 -1.6510202 -0.69537294 0.12734926 1.2510723 1.1769674 2.26043 0.40490025 1.7259424 -0.8344531 -0.5164661 -1.4537076 0.027640909 1.3780885 2.5314655 -0.22530968 0.4771648 0.7087418 -0.49687108 -1.561234 -3.3227308 0.0019858181 -0.1313572 1.3922613 3.2217634 -0.7762022 -0.1755026 0.7759188 1.7717321 0.15700546 4.0315876 -0.39709845 2.2751272 -3.031516 -1.7804346 -3.512711 -0.39713913 0.49373144 0.84185547 1.3791876	Leucine is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group. It has a role as a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isobutyl group. It is a conjugate base of a leucinium. It is a conjugate acid of a leucinate.
6336505	-1.6197605 5.8537655 -9.148507 -2.6422389 -0.41846249 -7.4879704 -7.4740434 -0.036758423 -2.942367 6.4897466 1.7554698 -8.401021 2.4878266 6.761333 0.5121418 -3.4376247 2.7327733 0.0633726 -9.083644 8.428572 -2.0206282 -4.3389735 -7.442566 -7.5230584 -4.970675 0.983314 -0.1091885 5.151617 -5.208402 -8.384742 0.036451668 2.0623589 3.384779 11.780551 4.4110413 5.7795005 -3.4264517 0.027121939 0.89407134 1.7515609 -3.5887196 5.5198092 0.85470396 6.232261 -5.774795 -2.4366047 11.091725 -8.43796 -3.8660839 -2.5229394 9.017259 0.24467057 6.703099 5.5714507 3.7134469 1.0860455 -0.25862667 -2.6736045 -3.0657363 -5.1290064 1.9132444 -9.714244 1.0950521 10.155159 -8.618403 3.0204167 1.2480692 3.9446926 -5.559279 5.3129344 2.9620557 6.846821 -13.297423 -7.076994 -6.343253 -3.469224 -15.054664 2.9679978 9.077562 9.793108 -2.2780364 -6.794145 0.9370877 8.178063 -0.32445663 2.8560956 3.8560388 5.491827 13.730159 -5.245273 -12.579367 -3.4688787 -1.2646198 9.002305 -6.52282 3.205277 5.076551 -4.1377316 -1.901978 1.880727 5.8897424 -9.017572 -9.777748 -3.7244246 5.916829 -4.004203 -0.24096698 -2.8152702 -3.800942 10.531059 -2.072571 -2.4805999 -13.805406 -4.967998 4.859855 -3.5708275 6.239178 3.380643 2.8946433 8.120102 4.763489 -8.595245 -5.966051 -0.18037315 10.577313 -8.170503 19.587137 5.13442 0.54712915 8.490635 7.417336 3.556166 -13.0750885 11.010425 14.169312 -3.0773172 0.7059495 -1.7120514 9.072472 8.02115 -4.0780883 -1.2798012 -0.95660746 3.9344008 13.12153 -7.3957725 -5.443852 12.218836 -11.976571 1.2530988 7.14409 -2.4545934 -8.744506 1.6547587 -0.23458102 -4.72598 7.8538675 4.738705 5.727403 -12.366195 -7.239544 -1.5142623 -16.321518 0.11283928 2.3843722 -11.515423 19.44318 7.995949 -1.3674767 -4.2884054 -1.6289667 -4.333338 15.259264 1.2918702 1.7298002 -3.7806103 9.298365 8.56481 -2.2336314 2.2707512 4.2428727 -1.2152472 -0.8182175 -7.347736 5.5011225 -3.4524007 -4.795427 4.3081994 0.5483643 -2.4285197 18.532389 -1.9060055 4.745384 -3.39676 -5.983109 -1.6788633 -0.31695503 -1.4078559 1.80468 -3.9401045 -0.03299644 -12.43967 2.7177553 7.237725 -0.54196185 2.448905 4.066117 -4.8894987 8.7205715 2.6758876 5.344983 5.2327776 8.267823 10.58802 6.9461145 11.100597 -4.4806423 4.735844 -0.66740113 -1.6391548 5.5451136 -10.239643 -6.079672 -2.4952633 -14.778713 -2.0256724 7.395646 -6.298924 -4.85224 -3.1456683 2.5716481 6.582967 -1.9103756 -5.462136 0.26177552 5.758315 -1.5430868 -1.5841944 2.8447793 0.42838404 4.501869 -9.678343 -2.8708584 -2.3568523 -0.8374426 -3.9101448 8.638049 -0.5508208 -1.6699239 1.4554518 7.6298285 7.1674376 1.6692019 -0.67229015 -5.3941765 5.821195 6.578237 -5.928002 2.7157907 -8.624513 -2.081444 -7.406608 -10.977787 0.639682 -3.8290694 -2.5559154 0.62222505 9.339387 5.4610357 5.9392614 -2.5393853 2.1962569 7.5933185 10.226911 9.462158 -8.826358 2.2831504 0.2636157 -6.2805552 -2.8203094 -5.7354736 -3.3799267 -2.8643408 4.419326 4.286446 -4.003726 5.7372704 2.650132 -0.54227954 -3.5268984 8.538711 -4.296312 5.630842 -1.8904173 2.3334768 -12.376191 0.6100816 7.6145225 2.5779314 2.747866	Cefuzonam is a second generation cephalosporin antibiotic. It has a role as an antibacterial drug. It is a conjugate acid of a cefuzonam(1-).
134692087	4.2064543 5.0426044 1.1212548 -4.2911124 -0.46050692 -3.2146354 -5.28862 3.447377 -6.2758164 5.308949 8.779106 -4.7706137 5.1283364 4.6431985 3.3796911 -4.957998 4.8839135 3.67479 -10.193226 2.5880928 -1.813081 -3.8467555 -1.0648365 -6.0314946 -3.1533084 0.99766845 2.8398647 8.15203 -3.695056 -5.2795205 -0.9511094 -1.234222 -1.1876976 2.9493024 8.283222 4.972298 1.4524775 2.771663 1.6215758 0.9962976 0.99051154 -3.3418374 0.6546058 -1.8909531 -2.730963 3.359787 2.4373982 -0.9918618 -1.2034786 0.73220515 4.8660274 3.8734658 2.7242072 3.367986 -1.9603268 -2.3097174 -3.65132 -1.794557 1.1297626 -2.7701476 -0.22264956 -3.836362 -1.700163 5.5434265 2.2264543 1.829326 1.0991236 -0.6131851 3.354219 -4.5534463 4.266476 -2.2842224 -3.582597 0.58117306 -1.6982468 0.5000206 -4.366192 7.299919 3.614519 4.4284368 -1.5054806 0.6866514 1.7848282 5.972973 0.087137625 -0.26150966 -2.0481474 -2.354299 7.5781417 -3.8217046 2.2182324 0.48573726 4.6121464 -1.864277 -0.80715936 0.10423215 -0.4105664 0.1761542 -1.0357283 1.7431445 1.6029576 -1.1430142 -4.413821 -1.0362782 -1.3485363 5.047386 0.11850472 -0.5220595 3.2570474 1.6407627 -3.066522 -0.11103064 -6.55931 -3.5561023 0.3081805 -0.63581145 -3.3756454 3.6559136 3.8276982 7.5677443 7.5972376 -0.68638456 2.7689004 0.3755318 6.1028514 -11.5877495 4.862566 6.546651 -2.432862 5.3258305 6.0059633 -2.4997916 -4.4926877 2.5808947 6.7106576 -1.9246893 0.061950866 -1.3049927 6.596846 5.0877595 -1.9078119 0.6172444 1.9393547 3.0199914 6.3753743 -9.289923 -3.0516593 4.4793334 -6.0690103 -1.8027712 0.5087015 -2.3107889 -7.5514054 2.839464 -0.47135764 -1.4198165 -0.32164663 4.6413064 6.8094034 -3.0423205 -5.7174773 4.626672 0.119465694 -3.5309236 7.8484435 -0.41038588 4.0314636 7.9707785 -2.184685 1.6121219 0.17086178 6.2247405 0.5208199 2.4936442 -1.6476716 2.2924974 7.6595197 0.44027972 -4.046609 -1.0654709 3.625788 0.28168494 -6.077404 -2.111973 3.363379 2.2210565 -4.708323 0.047981475 0.13341585 2.2802699 2.6898592 6.373476 0.73012584 -2.1433775 2.0494454 2.9984424 5.03224 0.86248934 3.7784543 1.7085611 1.8361642 -0.97311527 0.6155685 0.14877495 0.18685746 -2.603576 0.70731837 -4.3293433 3.8327434 -1.1264436 -2.2534952 4.1171613 4.779321 -4.1205983 3.676269 -2.5346873 1.0153233 -1.5916953 2.7287445 -2.811295 -0.99668664 3.1290166 -4.68796 0.6650847 -8.650375 2.8796208 -1.8073355 -2.255904 0.22234973 0.4770472 3.7555163 4.1809664 2.8035166 -2.4087255 -0.05925186 -1.7350832 1.5459383 -2.028523 -2.671135 -6.0725336 -2.545729 -2.9126465 -1.2449019 -2.0435104 -0.5409428 3.7978668 -0.15104002 0.55444044 -3.2284362 5.833133 3.5957983 2.3827224 2.4243717 0.65927 0.51243025 -3.358595 5.7577825 -1.9877251 -5.20476 -5.937008 2.43272 -4.092374 -4.045895 -0.22022858 -0.9905411 2.046668 4.79761 -1.0909158 4.9545574 1.8179119 -1.5894367 -2.7108848 0.29825222 3.078416 1.427651 4.4198318 1.2583939 4.402938 4.209431 -2.6949267 -6.6625266 2.0057852 -4.6549807 3.5457332 5.091638 2.5693352 1.9794439 -1.7536013 5.9431663 5.5205183 2.79728 2.3897064 2.6001115 -0.33780512 2.378911 -0.2974176 0.9350569 1.7948782 1.4941761 2.223041	5-(undeca-3,5,7-trien-1-yl)furan-2-ol is a member of the class of furans that is furan-2-ol in which the hydrogen at position 5 has been replaced by a undeca-3,5,7-trien-1-yl group. The configuration of the undecatrienyl double bonds is not stated. It has a role as an antifungal agent and a fungal metabolite.
70679114	5.2568784 9.985551 3.6133037 -15.742032 7.5001006 -13.501865 -4.3956842 12.855294 -10.489857 6.430956 13.885335 -20.827923 0.9294466 -0.94265246 -2.9707475 -9.785942 -7.1530786 8.260244 -23.710611 0.86101186 -15.505921 -12.965271 -3.3261898 -26.0396 -9.235727 18.260275 1.071809 19.490442 -12.670983 -15.197919 2.4126081 -11.846573 -3.5308073 13.327857 16.50528 14.470023 -11.122785 31.498446 -7.388911 15.013826 -7.0494103 -18.608086 -4.1686625 -6.0472717 -23.976362 0.5942392 -1.5947138 5.439222 -0.82384884 12.141037 17.754467 5.0597 14.283796 9.286822 14.27704 -16.06206 5.33275 -1.6909498 -1.7688949 -9.6653805 -3.0313375 -24.60002 8.47029 26.51986 10.685307 2.7183352 1.3420621 -3.0744152 5.6268716 -5.658878 -1.7249112 0.25223008 -12.609141 12.948982 -4.6177025 2.6025057 -7.423454 11.021384 3.1479807 7.179643 -15.017698 -3.9505403 -0.1731017 13.761733 4.2304816 -3.7405484 11.897338 8.43254 28.132225 -9.522981 1.0260429 11.414209 12.262988 -3.708526 -0.4260419 2.7766523 5.472575 0.98414916 9.993533 17.89795 12.831919 11.668037 -9.37673 -2.1202068 -18.889616 7.0280395 1.1112906 2.1169324 8.830197 21.996271 -14.028705 7.2550735 -20.07218 -2.814219 7.9146466 1.2206075 -3.556517 8.206377 12.352301 20.591656 25.350025 8.80724 -19.783098 1.5031618 7.5102177 -35.492664 19.984262 27.661911 2.0154235 14.4310255 25.436352 -13.927261 -10.876247 9.991367 14.560575 -4.8637547 9.90043 5.3656588 32.016983 -2.3715296 -15.012026 2.4086094 1.5278031 11.814048 26.6812 -32.61341 -7.655075 25.07696 -18.807419 2.1649272 8.716062 -0.915848 -19.89597 7.1181245 -10.99659 8.476803 11.324059 23.755964 31.915607 -2.1001713 -18.866764 7.129505 -15.236014 -17.531673 17.545443 1.157586 13.565619 19.431713 -9.778027 15.605849 10.582498 23.682173 -1.4475743 1.410018 -6.3657513 -3.8618891 34.22462 13.970537 -26.477232 -31.823273 2.9777892 4.055547 -11.272212 -0.3752024 16.366922 10.013321 -5.8599677 3.3352299 10.913682 20.424704 9.686865 29.179995 -6.6846037 -4.6460733 -1.1254095 1.7490927 0.48260245 15.388623 8.994982 2.558356 -15.675585 -2.4013984 8.125625 7.905881 7.1346197 -13.739597 1.5016978 0.5427931 3.2934391 2.834322 -6.6402874 -4.7078195 6.8188143 -16.278978 -3.983344 1.9385426 -14.610229 1.682008 20.634396 -7.544995 -7.661296 10.620917 -10.2095375 7.2940516 -36.996548 0.2599281 -11.627523 0.67206484 -13.161251 17.2671 1.4961 6.876991 -13.680312 -10.2214365 5.797004 -1.3885446 23.064299 0.6732883 -10.325287 2.0943341 -2.0702097 -4.6406884 8.760598 -8.050101 11.873343 7.601578 3.1156037 -5.5434613 -7.164802 14.477126 11.066504 2.0417643 0.9281222 6.5067425 1.3002828 -5.483151 11.213116 -15.516609 -13.934618 -7.9169216 6.302978 -11.792311 -1.8184317 -9.893463 16.16052 0.4193238 2.5353606 -12.965455 16.986866 -8.241728 -10.506101 -7.627281 3.5606732 3.167433 7.9965343 23.132738 -7.3134212 -11.005463 13.787506 -9.035586 -8.364912 -4.174862 -8.18931 -2.7096224 20.964724 6.516148 3.2789009 -0.26725098 13.53001 9.740526 20.219778 6.7965164 14.382872 -6.2217984 7.7438965 -18.830223 4.520503 4.170432 10.374081 12.587561	N-pentacosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
132472351	6.4353914 11.760702 1.6797485 -7.3726177 -3.9056406 -7.863034 -7.9677525 3.2834065 -11.308938 8.327053 12.869891 -6.9985447 5.0440316 4.3043833 2.6741974 -5.646712 5.701362 5.6081023 -15.74229 5.017056 -4.663254 -5.639258 -1.6311419 -9.990244 -8.182091 6.39388 6.9899683 13.357213 -6.029786 -7.7412643 -1.1252558 -5.93625 -4.9462814 5.73462 15.551454 8.171663 0.48775604 6.6608787 -1.0111653 5.8412423 1.5986471 -7.163057 -0.38164127 0.6225654 -8.478173 4.4322762 -0.9284116 1.4212765 -3.6262207 2.1863165 9.112994 6.498203 6.2391195 6.0458317 1.3718582 -4.5384808 -2.4312222 1.6095597 1.5800202 -5.74628 1.1254839 -8.832434 -1.3181429 9.656351 3.1656735 0.19398853 4.102512 -0.35082343 5.2391315 -10.322341 7.167314 -0.20623052 -6.8467135 0.31353334 -2.599878 3.3084693 -6.1985936 7.779228 3.6086361 4.01563 -4.56553 0.79678637 2.6940506 10.49561 1.8739703 -2.4864197 -3.3242993 -1.2919575 10.73516 -5.984617 3.9275455 2.8223305 7.6038427 -2.4824772 -2.371551 3.1444423 -1.6185805 0.9591382 -1.3388383 3.257285 6.111604 -0.5430728 -6.874012 -3.28361 -5.8858757 5.957278 -3.4230685 2.7394693 4.3611465 5.9316053 -6.1895704 -1.0798669 -12.623713 -5.9128203 -0.58918154 0.83980894 -8.503936 7.6685987 6.26667 10.596842 13.567774 -0.7363581 3.1632512 2.8221858 8.882725 -17.943535 10.019986 13.327518 -5.5852275 8.140105 10.743486 -5.581007 -4.8151174 1.7567027 8.5166 -7.2186937 2.770554 -0.30904377 13.40788 2.7722764 -1.834579 0.8166275 3.7463062 7.0582347 9.411115 -15.668922 -3.454028 8.088658 -6.8877783 -2.4851205 -2.4284291 -3.1768677 -11.627077 3.842989 0.33076334 -1.5959706 -1.1051286 10.043937 13.732218 -2.1333752 -11.006987 9.126956 1.0875754 -6.157525 9.671117 0.46834975 3.0960853 9.997293 -2.3448603 5.4447165 -2.2950933 11.287482 -1.6719283 2.8915126 -3.153676 3.5502617 13.014542 4.306493 -5.021711 -6.78323 3.08746 2.7424185 -9.387069 -0.9939124 6.3715405 3.2140791 -6.231647 -2.16265 4.2516985 7.906569 3.8206596 12.713815 1.4956183 -4.2667313 4.5143123 7.22095 7.7594137 2.792724 6.5019035 1.7917821 2.370554 2.5424352 1.5112784 -1.1326824 3.7902393 -4.819954 1.4010198 -7.1086135 6.1294107 -3.4387999 -0.7417146 3.140763 8.214904 -7.9105644 4.6497684 -3.9070773 0.5177734 -7.4530144 5.9345317 -3.7820625 -2.1606753 8.435377 -4.411367 4.420181 -15.531471 4.0232773 -8.34006 -0.0144531205 -4.462383 7.1097355 4.1075163 2.4681818 1.3012868 -4.6562347 5.26265 -3.9861884 6.690901 -5.4639387 -7.2321763 -9.889369 -4.1471133 -2.5519588 2.1512363 -6.6650925 2.247956 6.8734183 -4.993501 -0.07787114 -5.081397 10.168442 8.987562 3.1164248 0.3055827 3.821067 2.7573113 -6.871009 10.945071 -0.84496856 -9.686702 -5.649223 6.420152 -6.115692 -4.245545 -4.98909 1.8768349 5.045106 10.304413 -2.8520968 9.116897 -2.8540084 -4.535064 -2.3882537 -0.06139165 2.066661 0.47261187 12.472554 0.56986105 3.233583 6.939004 -5.2390733 -8.733298 7.5053506 -4.563133 3.7273476 8.903297 6.614328 0.03504251 -1.9047719 8.667741 7.965073 6.8120155 3.0472977 4.701674 -2.6477668 1.1810479 -0.990441 0.34294268 3.2999678 3.6700757 1.5106664	(10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoate is a docosanoid anion that is the conjugate base of (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion and a docosanoid anion. It is a conjugate base of a (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoic acid.
20843366	-2.552204 2.991054 1.3027815 0.4235939 1.0784118 -12.503817 -0.39251018 -0.32430223 3.730999 5.110241 1.8254122 -7.0803657 -3.634952 5.009889 4.9271154 -3.4459639 2.085891 -4.6670036 -16.842833 7.4541326 -5.745356 -7.5245166 -5.053969 -6.233138 -4.0738506 1.451659 0.40781656 5.2296886 -4.837982 -5.6114235 -2.2247844 -1.4017651 0.77840734 8.225305 8.646478 2.7178898 -5.6428876 8.491565 0.9383333 1.4883755 -5.4119096 0.012248337 0.5826615 4.8530765 -5.6455765 -0.6306196 2.389872 1.862905 -1.7035875 12.784007 4.752145 1.0202414 8.223713 3.2323475 7.7982225 0.9364381 -4.6809154 4.3347464 -1.4112074 -2.7847786 2.6723378 -7.9665627 0.8893007 5.8057003 -4.516716 0.47490206 0.94837344 1.1435394 -0.6348638 -2.259298 2.4336858 1.2743884 -5.0442877 1.708876 -1.2772717 -4.820451 -10.460506 7.7475247 0.68725973 3.6153762 -3.088235 -4.538796 -2.214315 5.0124063 1.1359842 -1.0075792 2.6927824 2.8873103 6.0988293 -2.023646 0.053517535 0.780869 -1.0887421 3.1311262 1.3287055 -2.5303502 7.0097704 -0.3496825 0.8120095 0.40922272 1.2296227 2.712124 -8.7431135 1.3467605 3.9935372 2.561334 -0.60985166 1.1132265 2.073031 4.316634 -8.326794 3.6429884 0.0689565 -3.17624 4.961601 -3.5261085 -0.80041164 3.8425565 4.82598 8.093192 7.6191506 1.8112662 -7.0264616 -5.056993 5.2611656 -10.154815 10.706835 4.3186555 -4.8318806 6.6920605 3.2642698 0.21953441 -4.885625 9.805283 9.280363 -0.12174265 3.9352832 -2.251205 9.043289 6.5147996 -7.7035146 0.9879478 2.1677082 2.371354 16.793554 -3.9151492 -6.337206 9.061565 -7.5999846 2.120989 5.835878 -1.2151835 -4.018064 1.40901 -0.10232011 4.056362 8.589125 5.5433984 12.540814 -2.185587 -11.454546 1.3310976 -6.691067 0.16432838 4.2615414 -1.9257196 15.702143 5.270922 -5.992183 0.09105312 6.008376 8.370199 4.4306626 -0.1695816 -2.4831023 2.5518064 11.450048 9.435753 -3.3411033 -4.462428 -4.060356 4.2092505 -4.722386 0.08902713 2.948885 0.8610279 0.5119419 -4.4270763 3.8461084 1.1600639 5.6637206 6.479023 2.2116344 3.836962 -1.1076995 2.9965022 2.3019192 2.5833447 1.9735998 -0.48294753 -2.1412408 -5.2776456 5.898882 8.026796 2.965733 -0.4123013 -1.5599647 -0.4653579 2.0923786 5.144185 -1.9120053 -0.13111311 -2.5838978 -2.4064102 -0.68619436 6.0028977 -2.8541865 -0.2261129 2.7189462 -5.463069 -4.129061 -0.5034952 -1.9324821 5.9983664 -7.1174283 -5.2448864 -4.6473174 2.6408737 2.1384115 3.3185625 2.3765013 3.6833563 1.0056803 1.0356102 -2.1241002 0.4512565 8.197476 -0.2964939 -9.512111 -3.4728365 -0.6991948 -3.8639581 1.2862844 -1.2158477 2.84526 1.8908316 4.6945066 -7.03521 -3.0117106 0.61807567 2.2534118 3.8542373 -2.329716 2.65449 2.4253204 3.2779632 2.3509955 -9.443494 -4.908972 0.15909027 -1.233614 -5.053213 -0.5603566 -2.1843257 0.36879396 -3.7704778 4.450168 3.1319313 6.6034503 1.9788741 -1.0339634 -3.042294 0.9578705 6.875224 9.736266 5.998365 0.32574272 -3.5221994 5.8050647 -1.089448 -4.0058613 -2.7482755 -1.621337 1.668468 10.496085 -5.5021744 0.86850667 -2.37134 10.169196 5.2188544 7.8610044 -3.604241 11.38803 -1.679905 2.1990144 -7.8828874 -0.2015785 -0.25928086 7.912705 2.6833389	Butylglucosinolic acid is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of a butylglucosinolate.
92136189	-29.585985 67.97482 39.109512 -7.8524036 8.003121 -193.31003 24.06507 -2.78075 117.044235 44.040253 -1.368857 -46.04516 -92.29572 56.585083 52.073357 -31.69009 51.567978 -88.02721 -230.85753 112.03623 -57.32141 -148.21399 -112.062836 -50.016827 -87.6009 20.466185 28.863213 62.255142 14.342733 -61.365643 24.53128 -20.612432 29.047987 86.821495 164.07602 1.6930032 -50.4945 103.98988 25.15574 1.4717382 -104.99897 44.083 -19.308628 10.504299 -30.708384 -2.0291996 -10.402259 71.159744 -10.975972 207.46423 73.22241 -32.210217 100.72555 20.140495 154.34128 -0.6155244 -37.47518 97.928764 -38.64912 -23.483776 44.77672 -71.07144 10.893307 54.424355 -63.28958 1.7393457 47.337357 36.84375 -3.3141625 -72.29433 6.5304585 45.21039 -107.39259 43.709286 -2.7152653 -65.045 -173.67188 109.475494 -7.554237 25.895555 -99.19554 -70.892784 -54.934826 30.2124 59.03342 -25.818237 87.34367 28.359114 82.108215 -33.656677 -14.563628 1.3708553 -2.7954478 39.990765 -21.97761 -49.69371 86.76799 26.146034 1.5811338 -36.45066 97.99648 -7.9758525 -136.2743 -6.6271296 84.999084 40.146366 -15.268246 6.665252 16.668781 56.20496 -73.66179 61.88666 33.49644 -17.434433 144.03165 -92.84759 -42.608944 54.060204 101.404205 80.50581 91.91879 35.495903 -111.14388 -35.732277 71.04282 -196.2485 165.2437 80.11941 -119.95734 81.72058 1.9418998 42.74235 -127.44597 170.0245 207.44662 44.689552 48.087097 -34.798027 157.3613 136.3425 -81.57205 -4.1499195 33.835033 46.95367 219.36768 -82.70319 -73.533966 164.55939 -125.15912 21.12221 84.0914 43.196705 -94.341064 41.34158 1.5342749 55.931458 180.66774 102.99532 198.64728 -41.679466 -186.37154 6.7732506 -90.63032 -5.3052554 60.883514 -27.433098 273.65933 79.13233 -113.813896 0.7314408 79.274254 109.907936 83.27369 -22.990454 -32.66272 1.4735879 135.0238 129.93777 -33.441494 -25.623592 -103.87098 24.693886 -95.79462 4.803416 12.034099 -34.05444 25.352098 -78.42083 36.43439 -7.9857326 65.91343 51.911793 25.999115 66.2873 9.137616 70.593636 17.8706 8.957932 22.415173 25.946625 4.5239143 -18.60583 53.908276 136.32527 51.780506 -11.390128 -21.356909 6.834847 -7.844076 79.31832 18.261032 -30.30897 -73.80758 -41.22099 -50.383327 85.619125 -24.30119 -0.991556 48.75942 -55.969368 -22.06502 -2.0550175 -10.26949 93.506294 -42.908825 -91.59953 -96.90994 35.8945 42.212566 55.24614 -3.093463 25.677807 24.111176 9.002028 -19.889387 17.904675 105.92466 -10.134133 -140.39418 -62.107388 -26.148874 -8.747848 0.2994525 -30.815243 81.34683 22.731344 17.359013 -72.23021 -27.650833 -18.935133 34.356384 33.057438 -60.27115 54.31991 59.65717 81.83712 1.3673486 -145.10059 -61.93867 35.401073 -67.04998 -66.80446 24.813643 -17.462 22.42688 -42.685413 67.55272 60.883278 103.06809 -26.199043 10.957665 5.229606 16.89413 11.513651 151.06496 135.64818 -19.31362 -67.76429 75.41601 66.45655 1.794286 -26.360607 24.615402 5.852168 98.366196 -89.68854 -56.181126 -36.824726 120.07487 30.694773 56.481434 -61.056034 171.3786 -16.835575 46.963783 -150.03036 -29.119127 -36.57666 84.22926 38.901302	Beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man-(1->6)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcNAc is a branched amino oligosaccharide (tetracosasaccharide) consisting of a linear trisaccharide unit of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-glucosamine residues, connected by (1->3) linkages, to the beta-D-mannose residue of which are linked (1->3) and (1->6) alpha-D-mannose residues, the one at O-2 being substituted at O-2 by a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl hexasaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl hexasaccharide units, while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.
54405361	-3.072413 8.607995 4.6018186 -3.558047 -2.536966 -15.359206 -1.779001 0.2808242 4.454828 1.8629285 2.556357 -7.193467 -7.004597 5.825366 1.4057863 -0.2891566 1.5330561 -5.2447824 -18.966915 8.29869 -7.0344615 -10.121093 -6.1063447 -5.632857 -5.9957204 3.08533 2.1495094 4.75714 0.27507132 -6.68942 2.843761 -4.3521304 -0.6792141 6.5353312 12.355244 2.8714743 -4.3811264 7.8594837 -1.5281141 1.1921136 -7.5167317 -0.49244803 -2.7195678 -1.1836817 -3.5991025 0.72773397 -0.5678729 6.5965223 -1.4855716 14.883979 6.470712 -0.13440324 6.0341077 0.68778944 8.560322 0.0384423 1.2447863 6.892527 -2.9633172 -3.3511775 0.74911606 -7.9062524 4.8130226 6.4327154 -3.830741 -0.30572593 4.8801217 2.0979674 -2.53573 -3.537893 0.6595293 6.258188 -5.3434997 2.451703 -2.6501992 -2.5465415 -8.974493 7.666859 -0.6906166 2.9361353 -6.6205015 -5.1550994 -1.855745 2.9114327 4.4517612 -3.9818916 7.6217523 4.3039365 9.499289 -1.4621596 -0.6814923 -4.14747 -0.752598 1.5505383 1.7903322 1.4383409 2.6647696 4.1180625 -2.1675072 -0.81067246 7.2652793 0.35826176 -8.657516 -3.8193107 4.3622603 -0.8032454 -3.1556501 6.6906857 0.7658694 1.34793 -4.632248 -0.84902215 -0.19972636 -2.642505 9.408937 -6.299386 -5.4052043 4.5067353 6.406903 6.2693324 6.330762 4.2604527 -10.541217 -1.0239176 2.6590004 -10.428364 10.06393 9.243521 -8.546407 4.2181706 1.8784618 4.420183 -7.538213 8.7322235 14.545188 0.5413876 0.9934222 -1.7343259 14.178887 5.6169615 -7.2965317 -0.28881902 3.0272534 4.5536 16.090353 -8.206078 -4.2891684 10.035591 -7.576246 2.1362429 5.6592145 2.0763912 -10.472955 3.7569935 1.1581769 4.36292 11.184499 7.7538004 13.534907 -3.9060943 -10.754893 0.3249239 -4.557067 -3.514685 3.9671564 -0.27237245 19.010498 2.337624 -4.0143127 3.8528461 3.6102812 9.3571205 5.175393 -3.590424 -4.1390705 1.6215229 11.968589 10.769318 -4.2532873 -5.8698444 -6.988998 -0.6284832 -8.504152 2.811708 2.8250782 -1.8637605 3.477797 -3.8241868 4.6246524 1.822106 5.5912356 5.8863873 0.7912234 1.5940765 1.4910748 5.33006 2.5325322 2.4940913 1.001138 -0.29283115 1.3706658 1.9931031 5.3320966 7.321625 6.06516 -1.3328557 -3.4601393 -0.029441416 1.0915805 3.9846075 4.9414773 -2.235922 -4.6160297 -0.7707199 -4.397511 6.0814795 -3.1330965 1.6359713 6.2781825 -5.530035 -2.1706765 -0.70695364 0.86631024 7.492876 -5.645208 -5.0061216 -6.597892 3.5127208 -0.58346814 5.136068 1.5687888 2.171326 0.12071206 1.9883398 1.1111376 -3.4653158 6.987329 1.1943214 -10.400425 -4.2824035 -2.3567874 -2.480228 0.4516136 -2.8381639 10.052598 3.0852463 -2.9344056 -4.502346 -2.5950925 1.1843787 4.775815 3.336419 -2.5353541 5.30924 4.916021 1.2810183 1.4137824 -8.64378 -4.4929886 4.3907123 -2.3293123 -4.6682353 2.4361155 -0.2580288 1.7934849 -0.9025709 5.722377 1.6804687 7.401134 -3.835893 1.8362323 -0.096651435 -4.192497 -0.9989494 12.727481 13.066736 -1.4126104 -6.4550767 3.8100321 3.1718984 -0.0753013 -0.53138334 1.2568305 0.88783926 10.6373205 -4.3849607 -4.968832 -0.9188831 9.648963 3.5930448 3.7386284 -3.5828135 13.3604 -6.6177783 1.1306908 -11.78038 -3.8321054 -1.6920005 6.115168 3.8161871	Alpha-D-Manp-(1->3)-Man-OH is a disaccharide that is D-mannitol in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside. It is a member of carbohydrates and carbohydrate derivatives and a glycosylmannose. It derives from a D-mannitol and an alpha-D-mannose.
517030	0.77484906 0.87566125 1.6098869 -2.884894 0.23227343 -2.3479638 -0.9489627 2.644762 -1.3115966 1.8548299 2.3889947 -2.0939915 0.03874308 -1.8308253 -1.4368047 -2.7113223 -1.3950629 1.1983815 -2.0282905 -0.2659392 -3.319006 -1.9075547 -2.299782 -4.078115 -0.2611478 3.0439003 0.87684757 2.2008545 -1.5956428 -2.2280002 -1.0589769 -3.8082519 0.01954959 2.1215754 2.005565 1.2706848 -0.987217 4.552303 0.15249154 3.2864702 -1.5465207 -4.14016 -0.060383316 -0.4395314 -3.347864 0.9626113 -0.07945715 1.0714037 -1.3977499 2.149679 3.5657089 0.25395113 3.064132 2.7029185 1.8500181 -1.9250593 1.426048 -1.2188779 -0.69276285 -0.31378654 0.47828853 -2.3718548 0.4081499 2.5012612 0.9491493 0.38348344 0.15632465 -0.8525613 1.916071 -1.0101664 0.5435587 0.96426374 -1.8780003 0.20367773 -1.9397558 -0.3917 -1.1963603 0.73399043 -0.13976175 1.3307015 -2.013781 -2.5422523 -0.29496267 1.5046908 0.64374834 -0.5786574 1.2978288 2.7730906 1.7828588 0.2205049 0.20231098 2.9294116 0.6237982 -0.0040553105 -1.6742469 -0.2572211 0.64823985 0.09795288 0.64151704 0.7277894 1.4844236 1.1491969 -1.811912 -1.4041073 -2.8108296 0.8791327 0.8714812 -1.3327477 1.7293923 2.0935116 -1.779209 0.5394983 -2.5028636 0.642653 1.6839718 -0.051935308 0.88319 -0.5298492 1.9023501 2.0933235 4.531481 -0.026955746 -3.0582657 -1.0518445 0.3166346 -4.2869153 2.4399397 3.0569704 0.9149893 1.2184438 3.3810368 -1.7042975 -1.0440813 0.8250349 1.4902805 0.14680913 1.8607504 0.13370131 5.686385 -0.16618958 -1.5724939 0.3070938 0.9606582 3.2043798 3.5565515 -4.048404 -0.2446316 3.635171 -2.1566308 1.0917356 1.0980791 1.1412991 -3.363414 -0.8055567 -0.64978313 1.0500137 3.379172 2.7556102 4.2778764 0.25686797 -4.3378615 1.2432878 -1.5086055 -2.7939255 2.3366957 -2.11616 1.5866174 2.5315094 -2.8429048 3.3199937 1.4946386 2.3966787 -0.23222816 -0.17199123 0.16518193 -1.0259154 4.029716 1.6746302 -2.2564604 -4.8043375 2.1636543 0.6577808 -1.3272343 0.6485712 1.8621415 0.3665226 -1.4093376 0.8513962 1.7335079 3.3781056 2.519068 5.3235493 -1.5442059 0.1713621 -3.1966057 0.92710924 0.008814216 2.681141 1.8205247 0.10932417 -4.06455 -0.2866581 1.6322447 2.5671241 -0.4084137 -2.2534137 0.7531145 1.0663462 0.54816264 1.5614662 -1.7950133 -0.24407299 0.8004033 -2.8580594 0.5073179 -1.3491944 -3.2023373 -1.4373548 2.7043612 -0.43509907 -0.29392856 1.9534329 -1.8802445 2.160327 -5.096066 -0.3715671 -0.6827824 0.26311922 -3.0227778 1.6927189 -0.9837752 0.81978405 -2.3344948 -1.158515 1.3458685 0.075146675 4.2736545 -0.40356606 -0.24829245 1.6832952 1.4565575 -0.05530718 0.12599225 -1.1947528 1.6300685 -0.7480381 -0.22509712 0.9195258 -2.0516298 2.1153016 2.8536422 0.027013838 -0.6109305 1.0927252 0.4498757 -0.77155674 2.209601 -3.7587023 -0.7240142 -1.7481717 1.6382916 -1.869484 0.76915085 -1.301349 1.4004395 0.59843343 -0.017664254 -1.4651823 3.249357 -0.73616296 -2.353227 0.6395873 2.6495423 1.7962747 1.4578531 1.63414 0.42182612 -1.3564951 -0.45131925 -1.1653302 -1.3619574 -0.72536737 -1.9421256 -1.9891598 3.6032012 0.11609186 0.24131441 -0.22835551 2.2552488 0.98645884 4.6727333 1.0304402 1.884988 -0.83014303 0.5512556 -3.1488914 0.67643726 -0.35414147 2.8559394 1.5269523	6-aminohexanoic acid zwitterion is zwitterionic form of 6-aminohexanoic acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 6-aminohexanoate. It is a tautomer of a 6-aminohexanoic acid.
11347535	2.3203104 4.548733 -3.430751 0.36519957 -3.4020722 -0.56882906 -3.5958335 1.2167954 -0.0036896095 4.078949 3.1350977 -4.5663223 -0.88867986 4.9254274 1.0261631 -0.99097496 4.7577333 0.56229794 -7.369254 1.8314549 -3.7659607 -7.733411 -5.73443 -1.0215945 -4.0233197 3.2714908 -1.1611692 7.3777843 0.23646174 -5.678736 -0.12209567 -2.7353134 1.3565118 6.236213 6.1248417 0.1775809 -1.0046861 2.432946 -1.1045877 -0.56530595 -2.8882306 0.34610456 6.723138 -3.952613 -2.4148006 -1.7679979 1.2840071 -1.4401704 -2.3418434 1.3202368 5.0996203 -2.5365455 4.3123827 1.2475282 1.3868628 6.01882 -0.8869337 1.0778292 -1.9608731 -0.8994045 5.16933 -3.3615725 -0.87086135 7.508562 -1.8309095 -0.5821235 3.4741185 5.269456 0.27922076 -0.93530333 -2.3780568 3.584667 -3.7906268 -2.236185 2.186075 -2.1461346 1.1336259 6.509593 3.799484 5.3494234 -1.3626668 -2.4075258 2.2200022 5.781844 1.8614411 -4.753268 3.4630756 -1.8117719 8.673919 -3.5713122 1.5452164 -1.4261613 -0.64341414 -0.20247343 -3.6898768 4.9436235 -0.7189833 0.7024883 -4.233071 -0.8267143 0.9219386 -5.4556026 -6.800673 -0.97838455 6.3850746 1.4644734 -0.36153096 -3.4738986 -3.103232 6.263602 -3.0325675 -0.9086484 -0.86383677 -1.2753446 5.336657 -1.0161568 0.60443604 -1.5002751 4.329956 5.441783 0.79774165 -0.7058355 -5.3920627 -1.4481268 4.877607 -7.9053063 8.491077 2.6458607 -0.49018684 7.0338135 4.9810004 -0.82838774 -7.3157578 4.8542085 9.64244 2.8118734 3.6265604 2.600911 5.3014183 4.8757906 -0.059675604 -0.91992927 0.055109352 3.958371 2.8244689 -4.1890717 -4.3353844 4.8268623 -3.266005 -1.1040721 -1.0881748 -0.99091774 -7.8001504 0.7338824 0.1863891 -1.0535794 6.143343 2.3943937 2.2948773 -4.412057 -2.529948 1.1623505 -6.060768 -3.205015 -1.6725596 -2.9452534 8.920739 4.117389 -6.270548 -2.7830353 -2.2048504 3.585588 2.8351164 -1.1783204 -1.2128046 -3.192815 -0.30327997 3.7852077 -1.6681049 1.2637964 -0.4152454 1.9679621 -5.6938953 -2.0277987 3.9575515 -1.1546466 -5.044107 4.676585 2.1073549 1.5783808 6.203318 5.2784677 1.3680629 -1.5039787 0.456872 1.0070468 5.3704634 -0.22507544 0.6657685 1.7360625 1.221296 -3.5426412 3.3025868 6.7409854 1.7354695 1.5080947 2.9206142 -2.6075203 1.3285517 3.5151362 0.96959573 2.3661876 1.8871526 -3.9156473 4.7145176 0.5849283 -2.1205559 -1.8976046 -0.76450306 0.6393346 5.197998 -6.9048047 -2.6250696 -0.91294456 -4.713717 -4.9545784 -0.9854251 -3.120266 0.5115132 1.1179783 0.9459116 2.589969 2.890595 -2.3959088 1.4008889 1.3994176 3.7713983 0.28859892 -1.3243924 -4.567676 -1.7777997 -3.0581212 -5.835054 2.922839 -3.7005408 -3.8862634 2.0056846 1.7156392 -4.736011 -3.6388445 5.4301906 2.7183743 -0.2555334 3.5017123 -0.24184465 4.350244 5.7950363 -3.501637 -0.6964625 -2.7100627 -3.6019986 -0.8666398 -4.8897023 1.651995 -3.4698045 -3.0585246 0.8752038 -2.820452 4.496817 0.12490808 0.69181406 -1.0221589 -2.2816138 4.3666396 5.9616184 -3.0882373 0.032568827 1.7744759 -2.8870392 -4.447073 -6.8968406 -3.6135561 -2.6068466 2.815978 4.3909082 -3.4297416 -6.098366 0.42420298 4.904897 2.243556 1.6846594 -0.5875503 8.40884 -0.9814342 0.07513088 -6.955931 4.7074866 -0.8551383 -0.19528198 4.6586514	Salinosporamide A is a salinosporamide in which the core (1R)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione skeleton is substituted at positions 1, 4, and 5 by (1S)-cyclohex-2-en-1-yl(hydroxy)methyl, 2-chloroethyl, and methyl groups, respectively (the 1R,4R,5S diastereoisomer). A potent proteasome inhibitor, it has attracted interest for potential use in the treatment of various cancers. It has a role as an antineoplastic agent and a proteasome inhibitor. It is a salinosporamide, an organochlorine compound, an organic heterobicyclic compound, a beta-lactone and a gamma-lactam.
10344650	3.635038 10.456249 2.6423402 -7.5636377 0.8690516 -9.763858 -2.6249435 6.653709 -2.3001168 4.0053763 7.3286276 -9.047766 -0.22959168 -0.9971771 -1.456459 -3.5022273 -0.46272963 3.221922 -13.727824 3.571334 -8.852285 -6.0624104 -2.9983249 -11.720528 -6.6334987 4.6423945 0.9989471 9.962967 -6.638737 -7.210659 1.2901715 -5.304232 -4.472564 7.3016396 10.245767 6.4715443 -3.5600336 13.273873 -3.218107 4.011946 -3.750538 -4.560553 -3.3200989 -5.8792853 -11.24943 -0.028036775 -0.86247927 4.943198 -0.4956888 8.949535 9.354152 3.307934 5.665209 5.615592 7.1018167 -6.5054865 2.6670702 0.7278477 -2.9820404 -5.8476553 -1.1573093 -12.952751 6.3552637 15.070343 2.8916304 0.5154033 3.8219752 -2.483839 5.183161 0.94297326 -0.4999419 2.8823643 -8.410686 5.854262 -3.3589022 1.2698354 -5.655578 8.530827 2.5220194 4.9468784 -7.441472 -1.6135901 0.3164261 5.758701 2.3785193 -2.5879393 7.97557 6.254077 16.183147 -5.569206 0.54702455 3.187876 4.303894 -1.4906452 -0.41411895 2.7423792 3.9959197 -0.54505277 4.970976 5.6583843 7.7203393 4.8725204 -6.958961 -3.455773 -7.534222 1.4360049 -0.43076122 2.3894436 1.8379723 9.769585 -5.45583 -0.60329396 -9.879555 -1.2270854 4.321536 -0.1484703 -4.4938483 4.171146 6.5842843 8.096489 11.37197 4.315645 -11.809885 -0.1645086 4.6455073 -14.146885 11.066077 13.553477 -0.6076585 7.517352 11.865351 -3.6008072 -7.8856792 7.3290434 11.190257 -2.576034 3.2259374 3.8157737 17.28515 1.2128072 -7.6252613 -0.93774176 -2.0293338 6.074326 14.871477 -17.722069 -3.0127416 13.414384 -9.963101 3.286855 4.943838 0.8237722 -11.906282 3.4915895 -3.5827174 3.8956807 9.5859 14.470911 16.70408 -2.9438965 -11.710393 1.2135417 -8.29959 -8.082337 7.5322595 -1.016422 12.997294 7.3834496 -7.7790737 6.6885796 5.715076 11.649665 0.7858824 -1.056039 -4.910363 -2.2889664 17.518457 8.721392 -9.814878 -13.714356 0.32944345 0.72889674 -7.1568203 2.2574232 8.373792 4.376224 0.045684673 1.949787 5.7331033 7.8143077 3.5599654 14.798067 -1.8291019 -1.5529656 0.22070017 1.5887614 3.331594 5.5758533 1.3166231 1.1654551 -7.4504557 -1.5605086 5.940254 7.4882116 3.7535036 -5.076294 0.16294654 -0.4006849 1.7561579 4.400041 -1.0577962 -1.9436965 2.056469 -6.405155 -2.8399305 1.9538796 -5.771943 0.18795791 12.582347 -3.8080184 -4.326568 3.681462 -4.4675026 7.0653734 -19.241226 -0.5454432 -6.5359216 4.2008247 -5.376734 6.769065 2.1719966 4.8812895 -5.1594534 -6.339624 3.356765 -1.0745853 13.264653 -0.41081524 -6.86017 -2.1768358 -0.07738228 -0.57855856 4.8490834 -5.289942 8.988954 2.5954337 -1.4684753 -3.3750498 -2.5133998 6.41932 6.6200643 1.3020256 0.3886467 1.0959437 0.71678555 -3.215677 5.12612 -9.9269905 -5.5455947 -0.46533886 2.3003366 -5.9712977 0.85543835 -4.5283914 8.144454 -0.5669712 2.2796721 -4.5195627 8.112165 -5.818736 -1.9855167 -1.9137791 0.74973667 -2.083079 8.692664 13.679019 -3.7249484 -8.611163 6.8394985 -1.4496504 -2.995568 -1.5113647 -3.9705567 -0.33785707 11.539153 -0.013210982 0.9970484 -1.77805 7.6179156 2.9031157 9.362293 0.32241422 9.9436245 -5.1057954 3.0557916 -10.696536 -0.042019278 0.56156284 5.0480847 7.269721	Bacilysocin is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of 12-methyltetradecanoic acide with one of the primary alcoholic hydroxy groups of glycerophosphoglycerol. An antibiotic obtained from Bacillus subtilis 168, it has particular activity against certain fungi. The stereochemistries of the hydroxy groups at positions C-2 and C-2' and the methyl group at position C-12 have not been determined. It has a role as an antimicrobial agent, an antibacterial agent, an antifungal agent and a metabolite. It is a monoacylglycerol phosphate, a carboxylic ester and a member of glycerophosphoglycerols. It derives from a 12-methyltetradecanoic acid.
4592	-2.1289907 8.459018 -0.380633 -5.685167 4.201282 -4.782961 -8.199459 6.419509 -2.7867372 5.438436 6.7615943 -8.223308 -0.4489998 8.241846 4.1330695 -5.2876425 1.4020914 0.04109874 -10.191962 3.8535318 -7.37461 -2.1892233 -6.825242 -6.695599 -3.7911408 0.7794875 0.82571614 6.414261 -0.70555305 -6.333863 1.4239521 -0.518062 1.5130128 3.744393 3.5922635 4.4658856 2.9236684 4.285745 1.8730395 -2.3223689 -2.2528806 0.4216455 -0.3385279 -1.9452751 -6.245202 -1.7497014 6.9241295 -1.0042105 1.0496337 5.188305 6.1582775 -0.065289274 4.42543 4.2083287 0.080173284 -3.603026 0.37013727 -3.5807557 -5.321438 -2.665536 0.2312834 -1.200431 2.8781917 1.4263605 -1.7488391 -0.28745222 -0.5917903 0.41898224 -1.8607817 3.1481333 -1.2534446 -0.22532967 -6.333426 0.61950743 -2.6227582 2.0599506 -3.4753551 6.046478 4.4088163 4.308682 -0.2996302 -3.3867042 1.9293466 3.1833596 -1.9863927 0.6523003 2.5928893 -0.92742646 7.2001004 -5.168772 -2.777662 -4.522609 2.2986176 -0.6818896 0.7317201 0.43107122 -1.0013609 0.073499635 -3.9269118 2.0663316 -2.4493585 -0.7463253 -5.616884 -0.30645457 2.008711 0.086251244 3.115697 -0.96754086 1.0726535 5.754661 -5.2025685 -3.7999 -6.7243085 -4.3669376 7.947351 -4.8087893 3.5827658 4.08336 3.07792 8.145923 5.159147 -1.3552525 -8.6933565 0.3169577 8.591535 -5.891415 11.210896 4.9920363 -0.7931571 4.670478 6.1257625 0.011008531 -8.9391575 5.2316103 8.194449 2.2779381 -2.410173 -4.847463 7.652665 7.1640897 -2.017189 -2.4501576 1.1315455 7.606084 7.690477 -6.5382113 -4.2043796 6.529531 -11.219742 1.7528384 10.238014 -3.4195426 -12.493226 2.6627038 -3.5821943 -1.7849828 5.4541273 3.0275588 5.361561 -7.7629657 -2.2622583 -2.7341926 -9.521258 -4.6183515 5.85949 -5.4336467 10.938355 4.4597206 -2.0744507 -1.9840229 -0.33008006 -4.595373 8.966995 -2.6851993 4.1124616 -3.664496 3.6847172 0.04243879 -4.5236945 -1.096621 5.623969 -2.1394458 0.3087289 -0.8357006 7.2317657 0.18182197 -2.931643 3.2309449 -1.9033906 -1.2236072 9.622703 -2.5229623 -3.4144886 -2.5225017 -4.013665 -0.8506683 -2.0776887 -1.5609064 1.83266 -1.069728 2.9123623 -8.2591505 2.8931837 5.230841 -0.83099926 1.9557124 1.4947109 -3.3832738 7.7368727 2.7194352 -0.85892105 7.774358 4.153753 5.460669 3.150781 4.891961 -1.2664033 4.771338 -1.8453296 -2.5123923 2.8335187 -12.804434 -7.39508 -0.8559039 -8.466262 0.380705 6.144703 -4.4911213 2.5944834 -3.698275 -3.6511276 5.767504 -0.30327532 -3.5039139 -1.0018542 1.8228185 2.0130038 -0.012729756 3.6887383 0.5959865 1.6311594 -6.291789 -3.4986503 -2.43089 1.8551327 -0.3983531 3.2657487 -1.4073802 -3.2542486 2.2770863 5.218312 5.0939627 7.915776 -0.75230104 -4.531743 -0.14269856 3.7262478 -7.060947 -1.1180813 -6.991588 -1.2799488 -4.087151 -6.792271 4.4456635 -4.0063396 0.36037296 -0.8514897 3.28296 2.3393605 3.733047 0.95744115 0.8046815 4.0647254 5.401497 12.698352 -4.6109934 5.0533175 1.0409186 0.01879999 -0.04665169 -3.8572655 -5.279564 -1.6752102 4.43639 5.688163 -2.4302313 2.7449486 -1.7763146 3.010369 -3.7482965 3.1812956 1.2246456 5.155678 -3.7760525 1.6064417 -5.2729263 1.3531355 3.411821 -1.6775131 2.0464318	Olomoucine is a 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a cyclin-dependent kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 2,6-diaminopurines and a member of ethanolamines.
22216313	5.057863 6.25643 -4.4931436 -4.0502143 -5.6305656 -8.081865 -5.18944 0.102215044 -0.05151096 9.022153 7.703358 -10.806835 -0.52273124 11.372026 1.7851515 0.29198235 7.8710785 -2.4681387 -9.730535 7.1743016 -10.425574 -9.117409 -9.873309 -3.6133711 -9.720834 3.2499397 0.32465088 17.586933 -1.9093643 -7.1573396 0.6470591 1.3030168 -1.8045528 7.6915016 11.39013 2.5446515 -2.8694735 4.888912 -5.883076 3.2321246 -5.254382 0.5985047 10.053561 -2.21807 -3.5796938 -4.2554693 3.6607163 -2.0517948 -2.8860676 6.6991997 6.712275 -2.8887496 4.6025124 0.13815023 3.5136719 5.1522336 1.7626199 5.304395 -0.90012276 -0.5542181 4.211046 -9.518393 -2.6521435 10.885802 -3.494183 0.44870678 4.2889333 5.41389 2.8776534 -3.160028 -3.9573174 3.103081 -6.423385 -1.0894387 4.0182347 -6.557222 -2.869229 10.616138 4.623225 5.8383226 -4.3190145 -1.9389544 -1.0951594 9.485911 3.5784163 -9.288193 4.6909156 -3.1844845 16.838343 -6.1793528 4.1624565 -2.0113406 -2.9673455 2.1986642 -3.7027721 7.629087 -2.2478058 0.84686124 -4.836606 -0.28434482 0.5092439 -9.369345 -10.167972 -0.59429216 3.6841826 3.734349 -8.742047 -7.65517 -6.9863186 9.619226 -10.135902 1.1054388 2.0157669 -0.0570275 5.7553306 -5.3254128 -0.9133943 0.066577196 6.3177977 9.65024 4.308407 4.228933 -5.289418 -2.91872 7.1398845 -11.712423 12.063603 7.711612 -5.190377 8.367005 8.40323 1.3876351 -10.555728 0.90630424 8.43424 2.5145686 5.9153833 5.681574 11.721381 5.833358 -7.801673 1.7725492 0.3218536 7.071119 1.036334 -7.8269205 -6.811015 4.947053 -4.536209 -0.0019428087 -4.7539845 -4.968612 -8.864143 3.4647822 4.6249003 -3.3385384 6.7385187 4.907245 6.317313 -2.5920503 -6.1603184 3.3184478 -7.4918356 -6.8252845 -11.008949 -4.1115503 8.337613 2.086085 -5.242493 -2.2314265 -2.1963603 4.8840337 1.0762662 2.8170338 -3.3267386 -5.4706554 2.151775 10.34545 -5.9824867 -1.3157556 -0.20966646 6.922824 -8.966019 -0.44663236 7.3888636 2.301182 -3.1276767 1.9651821 4.071667 6.0889544 8.831225 9.096625 6.4416223 -8.434369 0.96321666 0.94355357 8.090208 1.558672 2.435085 2.2955308 1.4597707 -0.2826495 7.0721 7.9640746 4.4531336 5.4711676 4.565112 -1.2227191 2.8455179 6.2644796 -0.7905888 -1.8880919 -4.3918004 -6.3599677 3.1212716 2.2246938 -0.5793652 -4.5298777 0.25986522 0.9075971 4.484162 -5.622004 -5.9187813 1.371039 -3.1306477 -6.276459 -3.6071646 1.8978887 -2.575541 6.4530215 0.13753465 0.09398177 3.512534 -3.5018137 4.295677 3.0765991 5.033294 0.15955389 0.21440533 -8.35162 -7.2694187 -1.719104 -3.824463 2.7027123 -6.0470943 -1.8961049 -0.21132368 4.0644836 -3.9377112 -4.9056187 5.3338127 1.4760747 -1.9908966 4.02327 -2.2024302 6.72629 6.8670597 -3.016317 1.6698728 3.0369067 -6.259496 1.0907553 -5.4707227 1.2616187 -5.348336 -2.8572824 2.6898735 -3.0511932 5.529513 -2.042357 -2.3630974 -2.9832609 -3.9839518 8.497948 9.328446 -2.0331802 -1.2308395 -1.804789 -1.6808006 -9.608851 -12.016482 -3.5949955 0.7350311 2.3171532 3.3152175 -7.203087 -11.304522 -1.5548153 9.773553 4.1501026 3.6270626 -0.44713745 11.950211 -1.9164104 -4.67149 -12.278913 2.1304073 -3.3377914 1.1158869 5.530572	Delta(4)-dafachronic acid is a cholestanoid that is cholest-4-en-26-oic acid which is substituted at position 3 by an oxo group. It is a 3-oxo-Delta(4) steroid, a member of dafachronic acids and a C27-steroid. It is a conjugate acid of a Delta(4)-dafachronate.
21917715	0.055431902 1.4994928 -0.25556108 -1.506815 -2.92968 -2.954159 -0.34435683 0.9056311 -1.8237083 1.3984896 2.5727339 -2.2715857 0.4645865 0.7180557 -0.89543486 -1.532045 -0.33664313 -0.1769691 -2.8027523 0.7136255 -2.91791 -2.1179624 -1.6289402 -1.5187892 -2.1440935 0.02882573 1.1739753 2.2832477 -0.6730182 -1.9262396 -0.73959357 -2.3749943 -0.56883055 1.6066531 2.975848 2.2076423 0.2925232 0.5779165 -0.36816037 3.1891975 -0.5833894 -1.0572972 -0.0146140605 -0.20383109 -1.5518367 1.0136977 1.1742481 -0.28245625 -1.3903801 0.99975455 3.3528967 0.37601873 0.874229 1.1904941 1.1678308 0.601789 0.32874012 -0.44521224 -0.9140921 -0.1268413 -0.010436177 -0.8595503 0.42266735 1.4411445 -1.7563653 1.8226125 2.1365252 1.051285 1.2648946 -1.772804 1.4591765 2.3670702 -2.0762863 -1.0529195 -1.771531 -0.62905806 -1.9956603 0.36073434 0.029702432 2.2946353 -1.8708994 -1.7182343 -0.52354765 1.2190524 0.6196862 -1.8803447 -1.0944805 1.0260953 0.9442576 0.42822915 -0.8354825 0.05576186 -0.49464184 0.87561935 -1.5089493 1.6010538 0.44848788 -0.32992005 -1.5902381 -0.4449817 1.1966059 -0.98215187 -1.3976785 -1.4573097 -1.1563435 -0.7726782 -1.3319317 -0.39272 0.124496385 0.096342385 -1.5311966 -1.8985704 -1.9365492 0.0009729713 0.7505528 -0.1522651 0.57793766 0.8985815 1.0210788 1.4386551 1.5646394 -0.32043028 -0.4139673 -0.64792347 0.032888748 -2.2062964 2.932819 2.9053996 -0.44318673 -0.7972233 2.4957252 -0.054041147 -2.1719732 0.5200753 0.84116286 -0.06499159 0.47985172 -0.6017304 3.2329326 -0.03232442 0.03331641 -0.39367795 -0.20234811 2.3038645 2.1818233 -2.4069872 -0.19800112 1.1829543 0.09593527 -0.7993274 -0.5375607 -0.379581 -2.7680178 -0.25114772 1.6258346 -0.7420927 1.2832528 0.1761551 0.98763406 -0.3242233 -2.1161022 2.0079386 0.68114036 -2.1445024 0.43885463 -2.0307553 1.4474027 1.1913414 -1.318482 0.011161275 -0.64582974 2.4518006 -0.08093672 0.2435659 -0.33566046 -0.86845535 1.8209206 1.4642868 -0.7792723 -3.2417579 1.8768356 -0.01929368 -1.8529718 0.69782895 0.44461334 -0.5033219 -1.6062696 0.6210089 0.95457906 1.1038705 2.1780553 2.7574744 1.3790466 -0.9878973 -1.0007874 0.18828666 1.4631329 0.6770159 0.21518806 -0.34985596 -1.7370112 0.20601624 0.7641199 1.779667 -0.07256824 0.29977435 1.2508513 0.43735087 2.0696735 0.81991696 -0.20595911 -0.47725898 0.020795459 -0.26722306 0.95246166 -0.66251457 -0.3792693 -0.8117987 0.480077 0.118691966 -0.43082052 0.8454709 -1.6752756 0.6595233 -1.9347013 0.56602836 -0.30642587 0.13552673 -2.2638154 1.2929306 -0.097720444 1.4093313 -1.0151812 -0.42437476 1.9130769 -0.9227239 0.6156939 -1.5494256 -0.33207822 -0.7445724 -0.2025001 0.34195736 0.08139013 -0.6830858 0.90043986 -0.38113418 -0.9293624 1.2188351 -1.3840789 0.6013651 1.6568569 0.8499019 0.15906934 1.7122226 -0.45084107 -0.77877676 1.3911482 -0.73857015 0.75684094 0.48484823 0.75633335 -1.1470459 -0.18736038 -0.583396 -0.944755 1.439632 1.3813281 0.51682854 1.7625597 -0.44366086 -0.38163424 -0.4982896 0.5342705 1.8049862 1.6159999 0.20488308 2.0732465 0.6235618 -0.41400412 -0.7374632 -2.6664717 0.36817154 -1.7583092 0.8292231 2.27505 -0.056550585 -0.3851936 -0.09682275 1.2351503 1.0099789 3.1179404 0.3915323 1.6589282 -2.0503035 -1.2741761 -1.0089725 -1.7070513 -0.056673795 1.6653488 0.084812194	2-methyl-3-oxopropanoate is the conjugate base of 2-methyl-3-oxopropanoic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 2-methyl-3-oxopropanoic acid.
121834	-3.2470536 4.5009675 -2.2318866 -3.4409811 2.6997147 -8.011964 -4.8818474 3.9252381 -3.183025 3.8358295 6.5522285 -4.720456 -0.39036134 3.006945 5.252334 -4.441948 1.944792 -1.1579411 -9.5071945 4.11835 -6.9457073 -4.4111695 -1.2211998 -7.038135 0.8096146 -0.30282974 2.2712586 5.2863035 -4.04392 -4.8397465 -3.0172753 -1.9482104 1.8737979 5.020542 -0.33852944 6.5852857 0.60650855 5.935589 0.37262124 1.6873001 -2.7600088 1.2066262 1.7893095 -1.5497608 -4.071912 -0.62013614 6.944105 -2.252272 -2.6122534 6.3702717 5.154336 2.403114 5.044385 4.407237 -0.53466904 -0.28614473 -2.3423316 -0.97478765 -3.8937323 -2.3208272 2.3950758 1.3541489 1.2780277 -0.10701233 -4.5459776 2.7705207 1.1540082 1.2412655 -1.4785842 2.3617973 1.6639243 0.87159985 -2.7807481 1.5497196 -2.1410272 -2.020324 -4.743159 4.901678 6.580651 7.107469 -0.021529227 -4.988359 -1.5497941 2.569641 -0.062479198 -2.0634391 -1.6246059 -0.6227695 6.434359 -0.9890851 -1.0063565 -4.095617 -1.4650073 3.8033595 1.1226467 0.62143093 3.2320254 -2.2369823 -5.534069 2.3520942 -3.670945 -0.42141265 -6.074969 -0.5488538 2.2838817 -0.2969671 -1.5686069 -4.00501 2.4811773 3.030959 -8.281519 -2.785555 -3.9343898 -2.5336258 6.1021824 -3.6031873 3.1177533 3.828535 -1.0792117 9.448896 3.2725742 -0.8821232 -5.685231 -3.2444525 7.7034497 -5.5429196 6.4719887 3.4912376 -0.6959793 4.573273 6.2857184 -0.029117107 -6.1063294 4.6706176 5.174754 0.99881124 -1.9327585 -6.4683723 4.4081836 5.6031256 -3.3763347 -2.5596087 0.115171224 4.6050177 9.578152 -6.024192 -3.1708705 3.9359763 -6.2950273 0.40075028 8.596473 -5.5015388 -6.0635004 1.9744701 -1.9335532 -0.7991558 5.2344327 0.032368317 3.3276772 -5.8789444 -2.9178574 -1.3789115 -6.299208 -2.0988412 6.3397107 -3.355741 7.6541333 3.6667807 -6.3753324 -3.2417495 0.65231615 0.31719753 6.073224 -0.47195154 2.31419 -1.8310516 7.3329496 4.19885 -6.971444 -3.3367016 6.321472 1.0486008 -4.0758348 1.1550027 3.6209877 2.8714669 -4.347563 2.371461 -0.44113603 0.44780496 7.5287247 0.96257293 1.0354015 -0.25915173 -4.1479416 -2.2019968 5.087283 0.9448796 -0.92437226 -2.014414 -1.4758642 -10.716587 3.9262311 5.3704576 -0.2487729 1.9916699 1.2541244 0.33911043 6.0990176 4.7113423 -3.0442011 6.305889 0.8979793 1.060375 5.0858574 2.2790804 -3.166009 0.86774606 -1.8622566 -2.1065936 0.5512041 -3.0774362 -7.174637 -1.1150172 -5.2943754 -0.48012063 4.989947 1.5307965 2.4332705 -0.82792485 -0.51209956 8.037186 -0.77982694 -2.212589 -1.3245028 1.1584027 0.39028305 0.101582214 -0.4687307 -0.65852 2.2675126 -2.6189947 -1.6846898 -0.39902702 -1.2286978 -1.6467873 5.4856844 -2.2078526 -4.593153 2.6556926 3.5591707 4.82866 5.2438374 -0.27751285 -6.554606 -1.1185409 4.56971 -3.9319303 1.1478418 -5.628823 0.8669031 -4.9276285 -3.6619933 3.1518888 -4.0912127 -1.4576099 -0.19860838 3.9556582 3.1104765 2.9760218 1.9155326 -1.6098329 2.9371054 9.00817 10.195178 -4.0158463 1.5335606 2.417817 2.8458223 -1.0658996 -7.635379 -5.2063303 -2.74377 6.092455 7.536845 -4.0732555 5.48265 -0.10130927 6.4533234 -1.1728321 6.857654 -1.1438123 6.530604 -2.118706 1.2651169 -5.025296 1.4488437 1.9248085 3.6338975 3.382739	5-[(2-acetamidoethyl)amino]naphthalene-1-sulfonic acid is an aminonaphthalenesulfonic acid fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with acetyl and 5-sulfonyl-1-naphthyl groups. It has a role as a fluorescent probe.
74236	3.6384737 2.595709 2.6726933 -2.9799907 5.8464193 -0.49130267 -3.0459142 2.769573 -5.4270782 3.3300154 7.2659616 -7.1155376 2.6828728 1.7749277 -0.7901339 -5.0110297 -1.8653812 2.3870232 -7.516928 -0.5048085 -2.2410827 -3.3329098 0.8584309 -6.2490196 -1.8519478 4.0660253 -1.7250705 5.1803436 -4.306024 -6.5320473 0.46635488 -5.360476 -2.060759 3.132124 4.671584 3.485724 -1.6150157 10.66179 -0.91652036 4.581357 -2.5569072 -6.7901726 -0.48732135 -2.1817958 -7.3412094 1.9183502 0.6248305 -0.017648712 1.0863159 1.9494772 4.2105327 0.49681455 4.102148 2.4739137 1.9263023 -4.874598 1.4664778 -2.1401198 -0.3898305 -3.1991446 -0.55285996 -7.669219 1.8040098 9.126167 5.8292027 2.1831152 -1.8471363 -3.612142 2.1824443 -1.6573291 -1.1984913 -2.8755372 -3.3293183 3.07309 0.2856794 2.2140155 -1.1552734 4.6043634 0.74445033 0.874444 -3.039466 0.46956182 0.592759 5.640833 -0.60745084 0.42349634 3.7500563 0.87530106 8.599318 -2.8011668 1.1719465 5.2167807 3.2563763 -1.9060749 -0.4273401 1.5403079 2.3965924 1.2254947 5.202803 4.780525 2.9038358 3.6337824 -1.7171037 1.6893096 -7.2557077 5.165295 2.6833065 -0.84459263 1.4028342 8.1426935 -4.5928426 2.5585287 -6.69161 -2.696907 2.210385 4.1229424 -0.53616655 3.5946836 3.2303214 5.3798413 8.923721 1.0944393 -4.4378185 -0.20961325 2.3936853 -12.615052 6.487357 6.6019077 2.4967172 5.9195433 7.575016 -5.867226 -4.374899 4.103078 4.1874785 0.3856104 4.1353354 2.0601115 8.826264 0.77287406 -5.408382 3.234614 0.28809762 0.97530377 7.0132275 -7.8324375 -1.9809664 7.008563 -4.345258 2.8392663 1.3072591 -0.13415872 -6.3579373 1.9508512 -4.5763965 1.9604998 2.44881 6.41907 10.228369 -0.8570895 -4.241969 3.0886397 -5.7602377 -4.7400727 6.898878 -0.055575304 3.3255615 6.292646 -3.0483189 5.7241793 6.1988983 9.53476 -1.0041662 3.114288 -2.1773338 1.3431633 10.591494 3.251436 -7.6977234 -9.37806 -0.32407385 2.626348 -3.3434422 -1.9370291 6.465854 1.5596244 -3.3783748 1.8205998 1.4523083 4.304968 2.5660667 10.158818 -2.679872 0.693855 1.1244528 0.41552532 0.55681205 3.7249804 2.8423235 2.0901887 -1.9691623 -1.976162 1.2067201 1.7837261 2.3177505 -2.756198 0.15871042 -1.0181571 0.24767138 2.2608457 -4.792415 -1.1519592 4.055864 -4.7035117 -1.0131717 0.86680263 -3.0744731 -0.5659937 4.2003593 -2.453941 -2.715245 3.5136752 -3.4205296 1.9165043 -11.62351 -0.5166853 -5.153377 -2.0748513 -1.0990325 2.1502829 1.7755594 1.7390767 -1.4439272 -3.9072826 2.4882026 1.418303 7.5836244 -0.7665973 -5.1408877 0.52419066 -0.95064914 -1.2948209 3.4176588 -1.4423109 2.6724358 2.075899 3.473565 -0.54637045 -3.1890378 4.0785203 2.3896594 2.8169336 1.109348 1.2011919 1.5222166 -2.0868802 3.2722752 -2.4578514 -4.9925537 -5.0619054 3.9539697 -1.9459934 -3.0463543 -4.9582386 7.2848682 1.0965784 0.32240462 -4.3165884 6.2155023 -0.48599866 -1.3686324 -4.4956326 2.3346024 1.5855963 0.988919 5.0515428 -1.7327935 -0.9723439 5.2206264 -2.8324256 -1.4047028 -1.2460513 -2.9294965 -0.28936413 6.1068916 3.7122667 2.9970129 -1.9592847 2.4582725 3.0514889 5.790193 3.9885924 4.4894824 -2.9799252 4.953707 -6.3566356 -0.3406461 2.4344742 1.7471482 2.9714897	Tetrabutylammonium bromide is a tetrabutylammonium salt with bromide as the anionic counterpart. It is an organic bromide salt and a tetrabutylammonium salt.
72551538	13.403425 28.70761 8.865962 -15.392695 4.5508533 -29.41842 -12.990438 16.495598 -9.028601 22.890577 35.424393 -20.610365 5.5696473 9.1356535 8.656274 -14.840859 11.130113 9.01503 -44.195366 14.066483 -20.710249 -17.664577 -16.004469 -28.332136 -23.839737 15.581117 6.765224 32.16946 -14.557476 -21.391571 -0.45574164 -9.553479 -3.5099986 19.568409 37.58613 17.801388 3.2725222 30.916792 -0.56644773 12.087895 -9.276844 -15.40803 -7.250467 -9.697834 -26.786648 5.29344 7.1744347 1.5774713 -8.352156 11.9947605 33.703644 6.9745975 23.100113 17.493996 21.379362 -14.600127 -0.30186847 -0.20904805 -7.811237 -17.253979 5.7641225 -23.541794 6.0619526 28.98381 3.2280452 0.9570043 9.409071 1.355567 11.630164 -13.82318 6.2319584 2.3418038 -23.436836 9.786909 -3.3182938 7.885851 -21.73781 18.777405 12.341685 8.761217 -13.8446865 -8.39369 2.8201625 22.408903 5.584576 -2.7889855 9.529667 6.6839647 29.696342 -20.80445 -0.3032171 4.183383 18.44451 -2.280025 -11.385699 -2.3179116 13.129736 -0.39251631 8.255634 11.063493 15.745442 10.869712 -17.044691 -1.6804688 -13.98374 5.88294 1.348264 -0.7041055 15.18414 30.97691 -24.305323 -1.3741502 -26.84062 -9.993337 14.321782 3.39355 -14.937364 10.833367 23.424181 25.311728 39.219223 -2.6370587 -18.336782 1.0935124 25.403902 -49.70258 39.69432 33.87883 -8.863951 34.83378 25.649555 -13.083238 -22.062078 20.926117 34.176258 -4.7911763 14.589401 -0.89610875 39.35188 20.247547 -4.1896944 -5.59712 9.185498 21.434742 37.107105 -42.088573 -9.856962 39.938038 -32.09589 -0.43801615 13.002063 -1.5735825 -33.888676 4.3454394 -9.5658865 7.146146 15.1271515 31.090117 40.669426 -14.442502 -25.878357 11.30722 -21.289219 -17.223093 23.63215 -8.456503 26.824379 26.62387 -21.618439 6.845867 6.730891 21.551302 8.795685 -2.0407608 1.3280218 -3.633566 37.911083 11.706802 -9.007866 -12.460231 1.4905796 4.0096273 -11.938689 -4.196523 21.03432 3.33679 -8.0072 -5.73402 9.531973 9.444939 15.3602 26.512709 2.871935 -4.8807526 -2.9634223 13.04154 10.810086 1.5946566 6.2130837 3.06574 -8.906994 -7.679061 13.817848 15.493256 7.9760194 -4.976448 3.9547744 -10.650981 16.548893 7.6095176 -4.490099 6.63769 11.790617 -10.236577 4.176464 4.6051865 -1.7003411 -2.6750271 20.33115 -6.60411 -7.9530935 5.870804 -17.456495 10.972683 -38.42001 -2.3561041 -15.296658 -4.776555 -5.4791737 6.6062326 4.8850746 15.35417 -6.5594406 -13.839896 5.0827756 1.6207567 31.8151 -9.21022 -12.792725 -12.241045 3.3443072 -3.3498778 1.7276793 -10.858414 11.276394 7.936371 0.31619668 -5.584101 -8.750025 18.195723 24.95753 9.285652 4.5889525 2.702288 3.687145 -0.0542043 17.907396 -23.130938 -17.858995 -12.695841 5.1792893 -13.721654 -8.578415 -9.402558 10.097348 -1.6738487 15.372054 -2.4565122 21.591171 -9.188993 -8.25424 2.4126465 12.8616495 2.434468 16.484985 23.618532 -1.5300164 -9.910473 13.190353 -3.8677754 -7.124955 1.917009 -15.074345 3.4057982 22.713066 4.345104 1.8381524 -14.096072 16.288174 7.1496286 21.285685 3.5080945 19.615671 -6.5778646 10.820727 -16.238323 1.294054 10.447734 6.073315 9.256317	(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA.
7067174	0.3237004 8.611573 -2.933218 -4.7457013 -5.492712 -12.673687 -3.712001 -0.8923377 3.9591248 3.8758073 10.638916 -8.786754 -3.8984046 15.620569 6.573565 0.61595577 11.766003 0.42673495 -20.832863 9.308622 -3.2839966 -13.076418 -3.717337 -4.245977 -2.742129 -1.1687019 -0.32421952 14.96804 -0.397136 -5.3182354 1.9035424 -2.8047633 2.6858163 9.25345 10.30923 3.027892 -3.2924938 7.625058 -0.5974052 -4.1721077 -4.5432944 3.7555046 0.6348457 -9.675161 2.1804645 -3.2680151 6.792782 -3.8977792 0.86718154 12.276458 10.524342 -5.3442492 7.003536 5.244104 3.7724068 5.7179475 -9.057069 0.2319792 -7.2002225 -2.0786335 -0.38062507 -3.0185673 -5.0123625 10.36763 -5.9005027 -2.794696 3.9458783 7.7885265 -2.2896717 4.095775 1.8190824 0.123917535 -7.5647106 0.92493033 -0.5235582 -6.860817 -14.297939 15.979987 11.419992 13.362386 -7.3456607 -7.17426 -2.3441086 5.2683597 1.8069943 -5.7541513 2.2662477 -7.224703 14.11398 -5.1203747 -0.65006614 -1.9704297 -3.8443375 2.184282 -3.4356003 6.0041647 3.884358 2.0061014 -2.9989 -3.7034538 5.4430413 -12.9777775 -15.36774 -3.2167294 11.684869 2.6822236 -3.1253762 -7.323489 -1.4040449 2.6931531 -8.020335 -1.1665372 0.31218618 -0.53805685 15.710537 -7.512675 1.076525 -1.0603117 7.2959743 8.697517 7.2077394 2.7826545 -10.130664 -2.764346 12.194598 -14.804104 13.899857 5.898545 -9.073666 6.074222 4.0357924 2.7568674 -18.241756 7.146334 19.612297 7.407165 3.851177 -2.665644 10.195792 16.35719 -7.3018837 -3.4690511 -5.41581 5.105189 13.159848 -7.2013354 -7.3485966 7.536378 -11.330853 2.3449328 9.021226 0.71562314 -21.834854 4.1500897 -1.778761 3.1591346 14.1533785 4.2044897 2.3050594 -9.694748 -10.698029 2.1124005 -6.354616 -1.8597183 5.3978205 -7.316587 21.20941 9.814702 -10.224416 -6.8692183 1.2382398 6.762343 7.613712 -4.06524 -2.0257332 -1.7785796 8.090102 7.043901 -2.6563532 4.0721283 -1.5146172 -0.2591168 -11.709139 -2.8714817 2.2669296 -6.1363745 -8.25455 4.3846784 2.2340758 0.6620611 3.5885952 5.846417 2.7117636 0.18685508 -6.9004455 0.67806774 6.53017 -4.5018096 0.8196788 3.0295215 2.6157966 -7.8180766 5.0388646 9.900521 5.3378797 1.5111471 0.026105475 -1.5142474 5.741096 6.576465 0.7985191 6.5733895 -3.8087785 -3.1911132 2.4123225 2.8308504 1.7017571 4.240806 0.38050094 -2.0698478 1.955298 -7.352633 -1.8347316 3.349616 -7.90716 -7.148309 1.4996498 -3.666248 2.7352865 -1.9390172 6.133658 8.383209 3.4221349 -1.2483236 -2.6073112 1.9911792 -0.80494785 -1.6644381 -4.166452 -8.235736 -2.0517683 -7.7383 -7.8929033 -1.1067711 1.5487013 -4.562004 2.4277704 -0.6595589 -2.7505388 -2.9507985 3.3010685 5.7957287 2.0654542 3.9378762 0.73791206 1.940891 3.4944205 -11.961218 3.5538526 -1.7371814 -5.1685367 -8.352822 -6.5367413 1.0598094 -4.9775734 -0.024397455 4.260302 3.230092 5.5226874 2.7954252 4.5817895 -3.4492307 0.4710043 11.855357 14.101182 0.5548626 4.39066 2.2675965 2.7553673 -1.9596987 -15.022471 -9.460837 -7.7459273 8.264895 8.217291 -11.738557 -0.701905 -1.8289003 13.383249 2.5916553 1.0422485 -4.240697 16.413769 -2.922536 0.7491655 -13.241065 3.4089425 -4.3536105 5.815975 9.969454	Daunorubicin(1+) is an anthracycline cation that is the conjugate acid of daunorubicin, arising from protonation of the amino group. It is a conjugate acid of a daunorubicin.
25796555	-1.4374859 6.573245 3.9174402 0.4244218 0.8858209 -17.233475 1.5534585 -0.8578303 10.702007 3.0443606 -1.4710854 -5.0317535 -7.988377 6.8271456 3.8830383 -1.3760723 4.33039 -6.55914 -20.563519 9.076386 -4.3029375 -12.541453 -8.776035 -4.339678 -8.220132 2.6491082 1.5448529 4.2589564 1.7237074 -4.840096 1.367829 -0.6607525 3.2377489 7.3009424 14.560017 0.091272965 -3.840092 7.671244 2.1205711 0.08845439 -10.234194 2.5234985 -1.4097989 1.4761301 -2.6171482 0.8399503 -0.31240767 5.1206374 -0.86525583 17.130165 5.4702725 -2.067902 7.735358 -0.13341254 12.233904 0.7751868 -3.2735438 7.3361526 -2.4381719 -1.3316545 3.473248 -6.4349594 0.569746 4.4495955 -4.510977 -0.6451804 2.7096288 3.9366863 -1.8923613 -7.2836633 1.2831291 4.121378 -6.485106 3.9771228 1.2933872 -4.8644834 -12.36065 9.740384 -1.8004444 1.3637407 -5.9911947 -6.51747 -3.9001155 1.8533571 3.3445852 -0.9163459 8.311898 2.0483537 5.6208835 -3.3015268 -0.5849832 -1.3800513 -0.14386643 1.7876015 -0.33531216 -3.903972 7.4713297 3.097991 -0.16141176 -2.9865088 7.0086927 -0.2802006 -11.253563 -0.23803946 8.493072 3.6431854 0.37788266 2.8496912 1.9986479 2.4855456 -5.6357207 4.9028273 4.486587 -2.5732243 11.979339 -8.028173 -3.7825074 3.5845575 8.819235 6.110908 8.100464 1.9373224 -10.350738 -3.3796158 3.7128315 -15.548106 11.785038 6.478712 -10.620242 6.7340317 -0.5926229 3.5804396 -8.466797 11.338956 18.215624 3.8320508 5.391225 -2.3550231 11.625655 10.810101 -6.3723984 0.8350409 3.8618982 2.678613 18.176285 -4.7064443 -7.28324 12.334851 -10.280868 2.1327953 8.703411 2.8027415 -8.077881 2.8117614 -0.60600805 5.7890415 14.796816 7.421427 15.313517 -4.042283 -14.028403 1.5736194 -6.207472 -0.9722417 4.66756 -1.9992158 23.590239 5.584299 -7.0584645 -0.14801425 6.646129 9.03724 6.680348 -2.5363872 -2.1207194 1.9403056 9.805957 9.034957 -1.9922568 0.2594002 -9.099349 1.5498705 -8.710959 -0.35608757 1.3199137 -3.4308257 3.8826811 -7.6151414 1.7395059 -1.7238688 5.902849 4.4769707 1.7484324 5.302132 0.7221008 7.005145 1.1046791 1.3642669 1.4972541 1.16759 0.96072 -0.87185854 4.4540524 9.887479 4.4425874 -0.96285516 -2.5998867 0.07292616 -0.025442723 6.6830163 2.5356472 -1.2734144 -6.864937 -2.8698628 -4.678679 6.709279 -1.8694532 0.87652063 4.476974 -6.3915105 -1.9369222 -2.265652 -0.049320772 7.927948 -2.702282 -8.650939 -8.032917 1.146948 4.5642705 2.1348348 1.1382021 1.674978 2.8899558 2.6329987 -2.9152212 0.38795137 9.899615 -0.0683036 -10.500328 -4.984873 -4.1482663 -2.8804564 -1.9620059 -0.4558124 7.7063007 2.3104453 0.8035198 -5.95472 -1.6236228 -1.8526735 2.5409093 3.0066757 -5.654485 5.097193 6.671944 7.970671 -0.2638049 -12.345539 -6.3951206 3.2048857 -6.69077 -4.462781 2.3695674 0.264062 1.3505148 -3.4132788 6.7396603 2.9126477 6.6756606 -0.4824998 0.38535154 1.3886657 0.288988 0.17637779 12.398621 13.051079 -0.32364333 -5.665945 5.762554 5.074441 1.5690957 -3.363326 1.101038 -0.8006109 7.9421678 -7.1391478 -5.016153 -4.3313975 9.742974 3.6299512 2.4351676 -4.5761003 14.725154 -0.68930113 3.5771785 -11.207775 -1.2378445 -3.274611 6.4018884 3.5071743	Alpha-D-Manp-(1->6)-beta-D-Manp is alpha-D-Manp-(1->6)-D-Manp in which the anomeric configuration at the reducing end is beta. It has a role as an epitope.
25201054	4.0660195 5.9994273 0.7300351 -4.9525332 -7.873898 -6.910816 -5.22273 0.91752076 1.8554957 7.7679367 8.942698 -6.103184 -3.6675477 6.499431 1.4842142 -6.2904973 11.130858 -2.2746418 -13.973821 4.499347 -5.1503854 -16.93805 -9.866262 -1.599434 -7.300131 4.058258 0.045204457 13.607708 -1.9342034 -10.771557 -0.5716773 -4.548865 -0.059683338 7.6469626 11.301265 1.5205 -1.3066914 7.372761 -4.6093607 1.856225 -6.669086 4.6645 12.1120205 -6.577879 -3.9759042 -3.2230644 1.4265325 -0.35739666 -3.8921428 5.964346 9.586165 -4.804094 8.287223 4.142635 3.093281 10.023915 -2.976542 3.6443574 -3.6433637 -0.8529173 8.777327 -7.3414173 -2.8698945 13.454288 -3.674183 -2.3764808 6.8515215 4.7172236 3.690871 -3.6496718 -5.2636647 4.0165668 -9.579097 -2.3871663 1.7632768 -4.01925 -3.4896326 12.584579 3.3363838 7.721418 -2.2402756 -5.8708963 -0.53947705 6.0277667 2.1699507 -4.2317643 2.7819512 -1.6206721 11.067303 -2.9846926 2.1133478 -3.0770724 -3.672305 1.7151842 -2.6079812 6.800745 2.3970082 4.9308968 -6.419178 -4.1505446 2.3888679 -11.994695 -9.390724 -2.5595512 7.445369 6.03287 -3.0105388 -9.783417 -1.7364279 6.890592 -7.0589333 3.3467877 -1.2580909 -3.092197 12.254798 -5.298016 0.32537806 -4.1559668 5.249897 11.208765 4.903122 0.74674314 -7.000028 -2.6594665 10.20592 -15.118463 11.182338 6.9371414 -2.3459086 8.763376 3.6263297 0.36064175 -10.245103 7.2137403 14.702652 4.096174 4.1256347 0.8846353 13.438607 8.951864 -4.7694745 -1.8745897 -0.23376027 7.098412 8.905433 -10.838291 -7.07308 7.936544 -5.984483 -1.9283645 -0.7091006 -1.4144223 -12.793209 1.766766 4.4792547 -1.3144984 9.349932 5.7544107 8.6233 -8.560665 -8.281536 2.6017706 -4.805124 -6.966656 -5.5008144 -1.726931 17.515589 5.374847 -11.746633 -3.1101618 2.3342614 7.224145 2.9001682 -0.024707053 -4.3615804 -4.1463504 2.823593 8.960447 -1.6283526 -0.2683288 -1.9688576 2.021266 -12.641991 0.51941264 3.1665277 0.8936664 -8.307722 5.5637064 3.8790324 2.8662243 9.145612 5.5118423 1.9986384 -1.8703494 2.3190236 0.4537376 13.052195 1.3766477 0.9489037 1.4802692 -1.9820654 -1.4399719 5.366594 15.607431 2.2407432 1.2700754 7.4822392 -0.6299804 4.8225317 6.8729305 0.8058239 -0.0073365197 -4.0856786 -10.131971 5.9907146 0.8159764 -3.4051824 -1.4304675 2.0765586 3.6707213 5.6154394 -9.248069 -6.6472373 2.5248919 -7.1235385 -7.6181664 1.4660664 2.1941736 -0.16209191 4.819209 1.3503308 4.8825364 3.265735 -2.5401099 0.34211916 -0.92042214 5.201292 0.72884303 -4.9304295 -9.72221 -0.09591019 -0.9721235 -10.826203 1.8546587 -1.4601414 -5.4678955 -0.047081478 5.4167557 -6.9685235 -5.467239 6.432637 3.4329839 -4.5680633 1.2589173 0.030486487 7.4591208 6.894421 -5.2772875 0.05587119 -3.488415 -6.4494615 -2.2132635 -2.5136006 4.0846543 -4.505357 -4.4859104 -0.5474768 -1.0816368 6.426297 -2.9910803 1.0076137 -2.039699 0.26928073 11.723366 12.350294 1.7254164 0.90721273 3.8269823 -4.461903 -2.576343 -12.94447 -4.391774 -2.3486257 3.9307144 5.347557 -7.3598075 -10.631718 1.5192678 14.193479 4.5002184 10.54305 -2.747632 18.821783 0.89359134 -3.9999197 -16.563623 3.1594248 -3.2249482 5.632783 9.662922	Limonoate(2-) is the dicarboxylate anion of limonoic acid; major species at pH 7.3. It is a conjugate base of a limonoic acid.
44519124	-1.3841398 5.4763913 -3.3004029 -5.344655 -1.3101709 -6.353633 -6.6065245 4.483476 -3.8196704 3.1395328 8.099776 -9.7807255 -0.28567356 7.8625193 3.469318 -3.2104242 3.9853287 -0.056488767 -10.628181 3.3982697 -5.616503 -3.709127 -2.3169804 -7.7635756 -0.018943278 -0.077619806 1.6237029 10.054395 -4.3362646 -6.6162357 -0.7692775 -2.9281292 2.7051563 5.0523677 0.49182996 5.5093584 1.653021 3.3631413 -0.85322493 2.32897 -1.1789553 3.288922 -0.47820044 -6.174122 -2.0266223 -1.1381972 7.776411 -3.0613363 -0.03345283 4.732965 6.8716407 -0.82359904 3.217931 5.2723036 0.2362658 -2.1449733 -1.8534868 -5.4273868 -3.7745447 -2.1785421 0.34926158 -1.1920087 1.0196341 3.5351079 -4.5487137 1.8912016 2.1517007 0.8815775 -0.41026977 2.7001429 1.5794601 1.9770744 -5.2025404 0.67273253 -2.9083967 -2.187479 -5.41167 5.039735 7.8275485 8.888563 -0.8160161 -3.922546 -0.96943176 2.3198195 -0.22640455 -2.3168952 0.83416474 -1.2093443 8.596998 -2.308953 -3.1939058 -3.9770517 -0.015314475 2.6181889 0.731743 3.6849477 1.9334756 0.24583456 -5.610818 1.5171137 -2.19021 -3.9894416 -6.0655584 -1.6700053 1.251665 -0.048402682 -0.45960414 -4.3954515 0.34331685 3.8774064 -2.500141 -4.297062 -7.2460294 -1.8921119 7.3504524 -4.709655 4.019004 4.272446 0.78125745 8.658079 1.4066089 -1.2840247 -4.025006 0.6869462 5.6425447 -6.548452 7.8545575 7.9601736 -0.10294497 4.1148777 8.249158 0.96896654 -10.576639 3.6628227 7.215883 1.6941626 -4.3001933 -2.9587545 5.990714 7.2952957 -4.5571375 -2.3972018 -1.6841464 4.8496537 8.484911 -10.309425 -2.4424088 3.0458474 -7.129085 1.6037227 6.4077444 -3.2983727 -12.527845 3.96698 0.22126253 -2.2754126 4.379645 2.2200732 3.3889518 -7.495062 -3.7505999 -0.83582354 -4.3451347 -6.899658 5.8501387 -4.8827395 8.123152 5.421968 -5.563185 -2.2188702 -0.71172094 1.332101 5.4910135 0.32634845 0.6337314 -3.7720816 5.6124544 4.774536 -7.350059 -4.120173 8.000771 -0.9884099 -5.54834 -0.054791518 3.8571525 0.809307 -5.977858 5.4144063 -1.4879652 1.6316694 7.959922 -0.431263 -0.038903385 -2.2299376 -3.9276798 -2.4848018 2.765795 0.31259292 -0.26302826 -0.9749914 0.350201 -7.62665 -0.119546436 3.7630358 -1.3176898 2.2543063 1.8675077 -1.4465643 6.9491515 2.1284537 -1.6494308 5.669186 2.0473382 0.6098542 4.5496173 2.914741 -2.1270776 3.1410127 -0.799911 -0.9424138 2.6229978 -5.1565514 -8.477605 -3.0707626 -7.8618536 2.8332243 5.590486 -1.3334961 0.9028013 -0.9141245 2.1758149 8.128628 -1.4332693 -4.3094387 -0.263429 0.9201306 -0.9891784 0.66747 1.4040639 -0.84029603 1.7911215 -3.134625 -2.2844992 -0.5697715 -0.32264036 -2.0803087 4.82022 2.3942864 -4.7922683 2.9966216 5.1968994 4.6521134 5.934363 -0.20937558 -6.7463837 -1.1241184 2.9506764 -1.8365674 1.71928 -6.631154 1.3777559 -4.569645 -6.2299013 4.2710776 -5.938357 3.6648376 -1.2885817 1.2229098 2.441979 1.8862731 2.2821746 -4.2613573 1.2439184 8.916666 10.8289795 -4.369803 2.0568337 5.077456 -0.2367788 0.21221925 -9.489132 -4.3318615 -4.005457 5.2827916 4.943739 -2.754871 3.2185075 0.96294236 4.972988 -0.7282804 4.85057 2.2957873 8.086172 -5.697403 1.1301255 -6.5846252 0.7941119 1.7407808 2.127045 4.5274973	CBL0137 is a member of the class of carbazoles that is 9H-carbazole which is substituted by acetyl groups at positions 3 and 6, and by a 2-isopropylethyl group on the nitrogen atom (position 9). It is a modulator of histone chaperone FACT (FAcilitates Chromatin Transcription) - interaction of CBL0137 with the FACT complex results in simultaneous NF-kappa beta suppression, Heat Shock Transcription Factor 1 (HSF1) suppression and p53 activation - and shows antitumour effects in animal models of various cancers. It has a role as a NF-kappaB inhibitor, a p53 activator, an antineoplastic agent and an apoptosis inducer. It is a member of carbazoles, a secondary amino compound, a tertiary amino compound, an aromatic ketone and a methyl ketone.
86289203	11.857212 24.934618 7.859953 -19.401728 4.437261 -19.995363 -9.96409 18.148914 -12.073154 14.004278 23.227753 -20.279615 6.8724217 -5.990111 -2.479585 -11.748411 3.2919395 19.426985 -34.398407 3.233573 -15.818817 -10.916451 -1.5164685 -35.564133 -14.635374 18.516388 1.5245264 30.391706 -19.450163 -19.60517 2.0361474 -13.832259 -7.334418 18.767803 28.756521 18.420416 -9.8073 40.36278 -6.5271173 15.566296 -6.7676287 -21.123905 -6.5703845 -13.874417 -32.126785 2.8622363 -3.627345 10.466441 -3.774803 17.411058 26.756952 12.189125 19.787094 17.481123 17.554686 -23.092995 2.5168 -2.3315325 -3.7056937 -14.205875 -2.9709377 -33.36775 6.464001 41.58771 14.231327 2.2179134 3.4755237 -7.5078015 18.732916 -5.9590383 2.280217 -0.20331687 -20.309622 18.37362 -7.0382485 5.7564006 -11.559582 22.92178 8.570796 8.954623 -19.356834 -4.1058636 2.682829 20.86683 4.0958986 -1.9842392 13.8893585 13.074586 40.22874 -22.4377 5.800401 14.803327 21.354742 -5.2807794 -2.831956 -1.5469017 11.201711 -3.720827 19.7387 18.736177 19.88846 14.454674 -18.072424 -4.9226837 -27.26441 11.673684 4.5581594 0.46255916 11.435666 29.439003 -15.091007 9.058748 -29.822975 -5.3182592 5.524872 2.385661 -13.448572 11.554342 20.669867 25.719603 37.942436 9.196169 -20.016033 -1.3435639 17.581215 -50.254387 28.636412 38.739044 -0.52699846 27.550152 34.586704 -18.488127 -16.227613 16.392025 29.332598 -9.505565 13.041029 9.564492 43.406113 6.452497 -18.57604 0.3166133 -1.2257196 15.332139 37.44833 -49.930584 -11.505889 37.830204 -30.379917 4.349339 10.712306 1.1964017 -28.556715 7.8568807 -13.955206 13.205672 19.911068 37.58303 49.601772 -7.6666136 -36.03911 8.392686 -20.606207 -21.416767 25.447535 -0.20186043 24.09373 27.81285 -19.880123 22.02164 16.372364 28.871355 -1.034539 2.1504714 -9.190062 -2.5722263 46.487392 16.130798 -29.759487 -33.623558 1.9312893 4.978691 -16.049633 3.8683567 23.322672 14.313029 -3.6833885 1.3198695 16.064844 23.063864 6.340668 42.635426 -3.9380665 -4.347516 0.8523071 6.8742166 9.660074 18.052685 10.1822405 5.5051336 -22.388163 -2.3731678 13.431459 12.748149 9.663137 -17.479034 1.7206324 -1.7274742 3.770857 6.1893234 -11.76965 -1.5284173 14.136941 -26.68721 -0.8157602 -2.3503609 -15.446699 -5.304639 34.54111 -10.840031 -12.860414 19.281769 -16.749138 17.3867 -56.43397 5.093836 -19.104559 3.4128118 -17.009235 19.388931 6.77663 11.082385 -14.487905 -17.474504 4.804509 0.3969744 39.243202 -3.471124 -18.532816 -5.229191 -1.9898782 -5.494322 10.773062 -11.578172 14.0231695 9.694165 1.5846864 -7.0255976 -8.987351 27.396048 20.296404 -1.263411 -1.5124772 3.4027786 6.2123404 -8.710409 20.272118 -27.040333 -20.302422 -10.209919 8.216241 -17.94897 -2.320807 -14.666547 20.473297 -1.5490626 5.074259 -16.723108 23.551987 -14.0309305 -13.472324 -7.583273 5.0626297 0.9986917 9.695249 42.2321 -12.228849 -19.312244 23.026356 -9.6882715 -11.758039 -1.3026932 -13.465646 -5.143741 28.59685 10.773484 6.3222647 -10.006595 21.081839 15.548818 24.646955 3.870269 21.8825 -5.9197774 14.519049 -19.201368 9.556955 1.904628 11.591472 16.987247	Trioleoyl 2-monolysocardiolipin is a 2-monolysocardiolipin in which all three phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a trioleoyl 2-monolysocardiolipin(2-).
101812	0.72012687 9.664544 -1.0121018 -0.076254085 3.508101 -12.454323 -9.419448 4.7036467 7.3361197 4.6762886 6.0321083 -9.458933 -4.721367 12.193533 4.8881073 -3.7967978 2.2424667 -1.6222041 -17.575338 5.07508 -6.344528 -5.5509663 -16.009708 -2.9086535 -6.7544546 1.9442579 -3.4612806 4.3434076 2.724016 -6.958864 5.0082254 -0.2444681 3.7244027 4.809611 12.56852 -2.0063422 0.56757575 6.3364253 3.856231 -7.2125044 -6.883175 0.17393461 -0.5186627 0.3849134 -6.0878253 -1.3057045 3.7085738 0.64800775 -0.7430362 5.610342 8.836986 -4.290028 5.429185 5.6854963 5.6399035 -1.6175108 -2.2921607 -1.2054752 -5.448129 -3.4034936 1.3685265 -4.3717318 1.9093386 5.552627 -5.016845 -1.3923423 2.2129028 4.355775 -0.7780822 0.24282795 0.9735613 -0.9020653 -4.405747 -0.0530205 -0.6683403 2.4287102 -6.51352 5.3529196 2.8154187 2.1444576 -2.571165 -4.56156 3.0163445 5.6391497 -2.660552 -0.26651213 7.9619403 0.46639827 3.7487998 -5.9298067 -0.68533915 -3.3695555 1.9928176 -3.018152 -5.2372537 -2.9882307 3.861941 -1.6005298 -0.97584623 -2.1651556 3.522717 1.1103927 -9.803274 0.7603942 6.821505 1.1655104 5.368659 2.7766902 1.9045548 4.0431747 -4.253413 1.2590548 0.58539426 -4.776704 12.135289 -4.944541 -1.953143 0.61447066 13.125509 7.4159675 8.161176 -0.035576448 -13.515949 -1.3133534 8.523842 -8.931054 14.843578 3.4868295 -3.1481907 6.3312025 -0.8208404 4.167031 -8.408731 8.692337 17.158205 2.1486027 5.537451 -1.3928432 10.806429 10.549132 3.8636017 -3.791943 7.8110633 7.937211 9.73442 -0.9464699 -3.7826152 12.976895 -13.281335 -1.6231892 7.918683 0.78836083 -12.309843 -0.2905306 -0.6703819 0.40764445 10.323561 6.698874 6.704947 -4.9330106 -4.3433466 -1.6004947 -9.642779 -2.6281836 3.9998899 -7.256346 18.056866 4.709214 -4.5313554 -2.46445 1.01469 -2.2510138 8.707707 -6.501976 0.8448712 -0.98907983 5.0829706 -0.18749028 3.6809447 4.341303 -4.644594 0.13422081 -1.6529062 -3.852966 5.948845 -2.0396385 0.25186968 -4.3457737 3.0151534 -5.253642 10.14435 -2.031661 -3.3554158 1.5018989 -4.7366734 2.8597164 -2.7952013 -5.102768 2.2721353 -0.78390425 3.589367 -2.4385023 3.4884014 9.1465 4.30564 -0.19273977 2.7735667 -6.4869413 5.613078 4.573273 2.3455296 2.2892206 -0.5975764 4.2707286 -1.5981684 8.357234 3.8160324 5.8646917 0.8597676 -4.649271 -0.47099897 -15.83957 -3.7457452 2.5373566 -3.927953 -6.521425 -2.5257115 -6.8935304 2.460938 -3.2416663 -1.5372959 3.0806773 1.197442 4.034365 -0.45361567 0.3320967 5.105619 0.8938633 -2.8799973 -2.5473943 2.1949134 -9.623459 -8.10051 -0.17329507 3.91833 -1.1198074 3.77978 -4.107214 -3.7867227 -4.720306 8.681666 4.4940453 3.9361885 3.0186124 3.4141498 6.530099 1.0838802 -12.247091 -6.311125 -3.76938 -5.130911 -2.8195822 -0.1483109 3.6775784 -1.9739377 -3.8850236 0.9968219 2.591679 3.2427979 1.8264617 1.3209603 2.7345042 4.8666134 0.994718 13.803936 1.7433069 6.2270045 -1.1635158 -2.8052318 3.676464 0.71819717 -4.683891 -0.17055641 1.3598377 4.0091386 -7.8987465 -5.930749 -6.5177484 3.4061272 -3.1067235 4.0918293 -0.5418844 8.8489685 -3.5480943 2.302155 -7.374327 0.05090584 -1.1947879 0.50051063 0.6288575	2',3'-cyclic AMP is a 2',3'-cyclic purine nucleotide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic AMP(1-).
53477590	-3.4052153 10.209254 5.306349 -2.9229255 1.2691174 -26.278927 2.36308 1.0824871 13.961306 6.1673546 -0.089931026 -8.564058 -12.1309395 7.1707325 6.032035 -5.4015317 7.0542192 -9.888567 -32.48941 14.8595915 -8.388141 -20.122044 -14.38517 -10.379237 -12.223406 4.5027957 3.7465818 9.963856 -0.0303528 -9.478805 2.4191253 -3.6091454 4.4348283 13.460193 22.830528 2.3701916 -7.4400215 17.528091 2.640318 2.639118 -15.108999 3.4058726 -2.2430077 0.98392355 -7.2576013 0.1996164 -1.6300775 9.964095 -1.6525731 28.637049 10.870892 -3.0897129 14.011907 3.670304 20.138388 -1.1028168 -4.4262342 11.497907 -3.9183443 -4.157269 4.7945056 -12.311362 2.0131786 9.886861 -7.0430193 0.0010731965 5.653951 4.1410913 0.0931526 -9.632734 1.7004303 6.789163 -13.767443 6.8464556 -0.9315696 -8.742532 -22.01727 15.718455 -1.445485 3.6375134 -13.47328 -10.791298 -6.796443 5.068352 7.8920155 -3.3056505 11.354168 5.236172 13.343203 -5.9912267 -1.348503 1.5878912 1.0977598 4.6350393 -1.975925 -7.076091 11.077637 2.9248893 0.6010914 -2.8187017 13.516643 0.11254433 -18.804523 -1.8814228 8.480885 6.742353 -1.6725488 1.7636484 3.14765 9.121848 -10.479018 9.1180315 2.5391572 -3.1368573 18.692215 -12.326698 -5.3639965 7.8469796 13.452281 13.120992 14.494233 5.556289 -17.153437 -4.860262 8.740807 -28.409943 22.5132 12.652951 -15.703278 11.707748 3.05977 3.339774 -16.653175 21.673517 28.616499 5.8133426 7.564498 -3.2736726 24.869032 17.164724 -12.799717 0.6455881 4.772543 7.640535 31.53645 -15.026928 -11.869224 23.895424 -18.414448 4.0783067 12.634405 4.953779 -14.105734 5.6853046 -1.5731313 9.155603 25.583136 16.223871 29.522299 -5.7613153 -27.170622 1.4790041 -12.522356 -2.979671 9.789291 -3.9787276 37.991264 12.142819 -15.133595 2.4596317 11.439539 15.915375 11.034693 -3.5572038 -4.629537 0.14253947 21.35889 17.93919 -7.4408307 -6.4944205 -12.456876 2.4308443 -14.514552 1.1619622 4.171256 -2.8045652 2.648525 -9.9099455 5.4147906 1.3509779 10.672211 10.323256 2.6025364 8.014455 -0.09895893 9.870627 3.310309 3.6110168 4.5243015 2.93292 -2.2100732 -2.0085506 8.076323 19.255175 6.374646 -4.127209 -2.9663851 1.2573102 -0.7129697 11.143737 1.5445238 -3.4862437 -8.68438 -8.677587 -4.9586363 10.112659 -5.992755 -0.4728788 9.293402 -8.22953 -3.815757 1.2006917 -3.1949527 13.957865 -10.299447 -11.498716 -13.441173 5.41904 3.752925 8.08869 -0.009393252 3.6902328 1.186029 0.17457294 -2.952916 2.3677702 17.32938 -0.47729218 -19.495466 -7.5950603 -3.422675 -2.492106 -0.11653881 -4.055337 11.878142 2.6015244 2.5400643 -9.581891 -4.6330733 -0.87625515 6.7158256 3.9677358 -8.368255 7.4070187 8.468066 9.610658 2.635121 -20.99068 -10.053766 2.5512772 -8.26852 -10.993646 3.355422 -2.8763845 4.122817 -5.784485 9.604404 4.997074 13.96826 -4.7875366 -0.9778614 0.9819542 3.4557354 2.664107 20.186293 21.215305 -3.6510668 -10.374727 9.834917 7.0244484 -1.1639783 -3.6430297 2.7911272 -1.4184974 15.046431 -11.088247 -6.909384 -4.9404087 17.687489 5.3766966 9.411885 -7.2670584 23.905262 -2.220874 7.1142035 -20.94759 -1.8663812 -4.942371 13.198563 7.032993	Alpha-D-Gal-(1->3)-alpha-D-Gal-(1->4)-D-GlcNAc-(CH2)5CO2H is a glycoside that consists of alpha-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->4)-N-acetyl-D-glucosamine in which the hydrogen at the reducing end is substituted by a carboxypentyl group. It is a glycoside, a monocarboxylic acid and a trisaccharide derivative.
12309744	4.0519037 2.2999568 -2.3632288 -2.494098 -3.139831 -1.3087721 -3.9693313 -0.66946006 0.37085548 6.4824395 3.0262446 -1.3613641 -0.44583768 7.569855 2.084884 1.2610312 7.3936086 -2.4158041 -2.6575503 3.923427 -3.5258417 -6.0679746 -7.6192594 -0.83566344 -4.4151936 0.09872438 0.28604507 8.729722 0.3557072 -3.027136 0.6272235 1.4754303 -1.7300237 1.9062744 6.0608835 -0.8237825 -0.76324934 3.3687427 -2.834008 -0.11826819 -2.9062223 2.8256938 8.432146 0.26459715 1.176604 -2.5171573 1.656581 -2.8130686 -1.8992051 2.8930156 4.32345 -3.705423 3.6069853 -0.9343375 2.4877832 4.6993113 -0.020643365 4.481556 -1.0183942 0.6939157 4.2059875 -2.4443731 -2.3628893 6.8745475 -2.2547057 0.21909219 0.30159366 1.0572715 1.5355217 -0.7544388 -1.5237325 2.2938247 -3.8494608 -1.3669851 2.6993144 -3.6206474 -2.4206579 4.7991133 3.5122786 2.4941807 -4.0571465 -0.41176635 0.4238193 5.006409 2.7670763 -4.342985 2.9222226 -4.0801454 8.570911 -2.6288457 1.1608765 0.5430144 -1.8883092 3.1397214 -2.6282256 2.8704898 -1.1402026 -0.57996273 -2.344016 -1.0945079 1.9691101 -6.8943186 -5.2306237 -0.46541935 2.7748122 1.9351258 -5.5610876 -5.611036 -2.6730728 5.1023355 -4.293937 1.3464844 1.201639 1.2684306 2.925141 -4.5421896 0.07066988 -0.7454886 3.99697 4.2295628 0.80232906 2.1839287 -0.28290164 -1.0686489 4.9022818 -6.9967947 5.467283 2.0259502 -2.4885118 5.6304736 3.0721073 1.5449454 -8.252051 3.077689 6.1231875 1.9968393 1.999518 2.42754 6.323086 4.9892898 -3.8649178 -0.21228161 -0.40187177 4.0523953 -0.25837126 -5.1467457 -2.6271782 2.9717104 -4.165869 1.0845451 -3.9688947 -1.266452 -3.6593308 2.3774593 3.5185695 -2.65534 2.6899483 3.8548646 3.5511398 -2.5821686 -3.8378541 1.2313442 -3.9897385 -2.81257 -6.295659 -1.2568313 2.8418846 1.5952427 -3.4086432 -1.0610462 -0.3394096 1.6127859 0.52236646 1.9950143 -1.4436115 -2.2093585 -0.73666984 4.9902635 -0.25632256 1.9557388 0.16404992 3.920319 -3.0217586 -1.0632966 3.644154 -1.3634567 -4.787463 1.4752107 0.57620245 1.6015439 5.1737447 3.7912667 3.3383875 -3.328787 0.7218549 0.036867857 3.764315 -0.27211228 1.4147332 2.5167983 2.1478732 -1.2141031 3.7300267 4.4699473 1.0729923 2.5268934 2.0474963 -0.57551646 1.0138103 4.1982183 0.066789195 0.059077233 -2.5118911 -2.5586848 2.0196793 1.7445363 0.26752385 -3.3248775 -0.8334016 0.46733457 3.431249 -0.37911737 -1.9677249 0.39427096 -1.4635327 -3.1738822 -1.2066835 1.6650633 -0.3538679 2.880905 -0.962638 -0.91297686 3.9092803 -4.0522804 2.442943 2.9131358 0.9637194 0.08441503 -0.117816985 -5.363802 -2.1098745 -0.19118494 -1.8958914 0.2715061 -4.242722 -1.0495601 0.64150333 3.062855 -1.1796255 -3.4980955 0.86309516 1.6848068 -0.09215743 1.0985785 0.37988186 3.7085085 4.255112 -2.9744148 2.0300045 0.26818728 -5.572088 1.063479 -4.5690684 -2.2330136 -5.740111 -2.164083 0.88848245 -0.87555665 3.251655 -0.48537347 -2.4824135 -0.089806646 -1.7161545 4.3594995 2.3182764 -4.533205 -1.6376333 -0.92197263 -2.1349833 -4.1244683 -7.7876554 -1.3609717 -1.153077 1.1983206 -0.8090342 -5.980972 -5.87031 -0.8633443 4.4355626 2.2210653 1.4770368 -1.5183634 6.614248 1.9363372 -2.8632827 -7.2569103 1.6681465 -1.3875973 -0.75050133 3.8319771	(-)-eremophilene is a member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aR,5S- diastereoisomer). It is a member of octahydronaphthalenes, a polycyclic olefin and a sesquiterpene. It is an enantiomer of a (+)-eremophilene.
44559173	1.3580425 8.839554 0.15318295 -5.924206 -2.4253552 -7.4091067 -4.9515486 3.2420769 -7.030759 4.2017803 7.04317 -8.146555 0.90601504 2.5122447 1.2506192 -2.7976165 1.5025692 2.887039 -12.607493 3.6051278 -5.542146 -4.9359927 -0.8344913 -9.481601 -5.3412495 6.612558 3.3028984 9.119865 -5.3143287 -6.570673 0.5538592 -5.165445 -2.32596 6.4665804 9.48516 6.8119335 -2.0032778 8.212814 -3.357219 5.7337146 -1.6589574 -5.4319596 -0.9006597 -0.9331949 -9.185363 1.2167472 -1.2677447 3.0502772 -2.4669812 6.38043 6.9413342 4.061525 5.324269 5.337185 3.7777138 -3.438745 0.7022128 1.964334 0.082630634 -4.874492 -0.3456195 -10.20552 2.379871 9.807635 2.0369453 -0.27238137 3.049753 -0.08103305 1.8857044 -4.5140705 3.4265466 2.0371869 -4.9559164 2.5552323 -2.1784017 1.9164739 -4.040283 5.5563817 2.3990493 2.198539 -5.1868763 -1.3942331 2.264456 6.9555626 2.487316 -3.383653 0.7162823 1.1441199 10.23546 -4.7904387 1.9548383 1.1487856 4.9168434 -1.1518203 0.7257661 2.9413116 -0.827498 0.7743142 -0.40607578 3.3848183 5.385646 0.9839721 -5.89787 -3.627712 -3.9750001 2.8390334 -3.3326032 4.1793523 2.1325662 6.111968 -5.328057 -0.43146712 -9.341353 -3.64285 0.6426534 -0.5992612 -5.450206 5.7401366 4.942528 8.816455 8.982566 2.9544742 -3.4518292 1.6284103 5.4964633 -11.74484 8.116106 11.56336 -4.6499953 4.998461 9.077439 -3.221803 -4.2801247 1.4856789 7.3856707 -4.882885 1.8883868 0.99280494 12.820138 0.07998355 -3.40886 0.53263044 2.1245012 6.4690266 8.900833 -13.294171 -3.3486855 6.788631 -6.101774 0.31253248 0.31241566 -2.5545259 -10.371092 3.8239625 -1.8632835 1.0936186 3.0406544 9.451879 11.862632 -2.1086488 -8.470627 4.679253 -1.4695768 -6.0358353 6.1211677 1.1465049 6.068464 5.5414557 -2.4003184 5.2070327 -0.1834679 9.796912 -0.4242421 0.1411324 -3.1519597 1.1323395 12.442991 6.177318 -6.991901 -9.424475 0.22570579 0.7878312 -8.199546 1.5440614 6.9616957 3.3173094 -3.5283415 -1.405035 5.636794 7.6440325 3.7443047 10.099274 -0.30302408 -3.1793423 2.3145664 4.1416407 4.2931356 3.8360863 4.126949 0.050186798 -1.0499215 1.6456654 2.4817417 1.2549481 4.001755 -4.4337564 0.000727009 -3.4489474 3.9920352 -1.1731098 0.8565035 1.0521531 4.9793954 -6.303363 1.74878 -0.07471126 -2.8642294 -3.6267998 6.5162663 -3.958939 -2.4757779 4.927317 -2.8039496 4.843871 -13.886135 2.2579243 -6.7292204 2.1680017 -5.5759 7.324753 2.0523014 1.4922886 -1.8614813 -3.978284 4.239265 -3.1036649 7.4385414 -1.4227045 -7.0607247 -4.7192707 -2.4295952 -2.4941149 2.455921 -3.920444 4.912762 3.3256984 -2.9387505 -2.5064363 -4.7084107 6.69936 7.689419 1.8468841 -0.89538616 5.0371265 1.9762962 -4.763949 7.850117 -2.1290514 -7.0688767 -2.6257832 4.139649 -4.764507 -2.88837 -3.7376046 2.6332693 2.8501341 6.178846 -3.3626742 7.166347 -4.0946817 -2.2431545 -2.3931181 -1.6171825 1.1689267 2.9990947 10.723564 -1.9589294 -0.6660762 5.5210567 -3.1464899 -5.696484 3.9716146 -0.14812247 2.5024052 8.688117 3.7131317 -1.7045339 -0.79505837 7.8239408 5.3078966 5.611491 0.893577 6.6842775 -4.6180773 0.41938096 -5.093225 1.0244501 0.80994487 3.2715712 2.519606	(10E,15Z)-9,12,13-trihydroxy-10,15-octadecadienoic acid is a octadecanoid that is (10E,15Z)-octadecadienoic acid carrying three hydroxy substituents at positions 9, 12 and 13. It has a role as a plant metabolite, an antioxidant and an antifungal agent. It is a long-chain fatty acid, an octadecanoid, an oxylipin and a hydroxy polyunsaturated fatty acid.
65203	-1.6007752 6.436465 -3.626388 -2.892334 2.2117922 -8.519162 -9.648427 5.309051 -3.5597806 2.4656599 6.7651715 -9.551884 -0.6505582 9.605197 6.614963 -4.153686 4.216838 1.3151968 -12.019287 4.9469833 -5.1597495 -3.6991544 0.4787561 -6.7529316 2.9970498 -0.5703903 -3.8712811 5.9879985 -3.380746 -6.8343534 -1.6993648 -0.74783784 4.898344 4.2566934 -0.119787455 5.543581 1.5747461 3.822095 2.4261577 -0.70941526 -3.084146 2.9828238 0.4830681 -7.172354 -0.29099894 -1.2881715 10.022775 -5.008256 -1.1559266 4.6997733 7.849113 -0.64695084 3.6554632 4.9421163 -2.8085787 -0.014358491 -6.202309 -7.494961 -5.429147 -0.6933642 -0.8313032 -1.8392149 -1.6721538 0.541716 -3.098111 3.4357686 -0.0441562 3.221949 -3.7784991 5.9500675 3.2484508 0.36975896 -2.6829383 -0.45756015 -3.0289283 -2.7574592 -6.947671 9.790457 10.346171 10.8247795 2.5937593 -5.4991775 0.9177808 1.7556684 -1.1588442 -1.3279463 0.11145175 -1.9753007 8.691401 -2.385465 -1.5931394 -8.964769 -2.1788094 0.34034747 1.8657756 0.39797613 1.1737759 -1.741422 -7.546058 0.53010744 -3.688432 -6.6237025 -6.719166 -1.9366095 5.628344 1.1646999 1.5239308 -4.698295 3.1918538 -0.48334885 -4.438885 -2.5667744 -4.033995 -1.883404 9.526456 -3.543481 4.0229287 -0.1723185 2.146268 8.978216 4.372179 -2.2649858 -6.3798213 -2.5095031 9.653386 -5.6145988 6.326343 6.6902957 -1.959657 1.572361 5.5478573 1.8887489 -8.551961 2.4232743 9.558514 5.1340675 -3.683216 -7.0443745 1.639563 7.884321 -3.1232798 -2.143774 -0.7620212 4.508168 12.157928 -6.1493483 -2.156195 1.9066774 -8.402936 1.4139782 12.365831 -7.1033416 -14.557069 2.459806 -3.642378 0.29024383 5.957151 0.071146205 -0.4134466 -9.74781 0.4254592 -1.7603214 -4.0970535 -2.4411252 10.541682 -4.507415 12.777228 5.269714 -3.3219464 -4.462517 0.26658684 -1.2701738 8.126987 -1.7258016 4.3861427 -2.0488465 6.6588345 -0.85433966 -4.6459575 1.7459881 8.202099 -2.445198 -7.8919845 -5.101948 4.245391 0.7489613 -10.149778 4.4122844 -0.0966454 -0.36679253 9.109009 -2.5275998 -1.1669729 0.00034967065 -9.489182 -4.6272035 4.4761515 -1.2435576 -2.1381655 -2.3892472 0.3069581 -12.15378 0.86418 4.004248 -0.25972226 1.3909705 1.34294 -4.1047263 8.606827 3.2669528 -3.7303185 11.725724 2.5377626 2.7976828 7.434062 2.4225307 -1.7123265 5.781876 -1.022279 -4.6322193 2.1780949 -12.066778 -8.876549 -4.8968434 -8.325171 0.44908595 8.952104 -5.020896 4.6363206 -5.7123823 4.1878295 13.9871645 3.3151245 -2.8921766 -3.914918 0.18496591 -1.9782535 1.2427155 2.1258168 -1.9978231 1.5156676 -8.8433695 -6.9991856 1.9029685 -1.7103821 -5.9879537 7.1644144 0.17386565 -6.015565 2.0797732 2.8847632 7.5657945 6.9217567 -0.5535903 -4.2930546 0.5464215 4.9894204 -4.930853 1.9738123 -11.792196 0.2807035 -4.390282 -6.816801 6.0544214 -7.7644463 -1.8313236 -2.166524 1.367248 0.94179386 7.1329675 3.8117986 -1.1255617 2.196004 12.723597 13.337534 -5.1634493 5.0631266 6.57663 0.39075792 -1.0043603 -8.746555 -10.096964 -3.731233 9.5703745 4.7524085 -4.683289 5.621135 -1.08468 5.8699636 -0.20239335 2.6203744 0.6714837 7.177372 -4.1847806 3.5122342 -5.1998925 2.5642493 0.36617628 1.587477 5.536064	Rhodamine 110 is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a rhodamine 110(1+).
123365	1.545928 1.4108635 0.5499989 -1.9439489 -1.9007568 0.01532495 -2.7888465 0.809488 -3.798063 3.038372 3.0440009 -2.980085 1.7117679 1.7570636 -0.4918266 -0.9557353 1.6589541 -1.0443752 -2.1356487 0.9974454 -2.6664338 -0.2330209 -0.5829599 -2.5932853 -1.9901016 -0.39701208 0.6839306 3.4827318 -2.0709128 -1.4929309 0.1923618 -2.5461583 -3.2132828 1.9372306 3.4733646 0.75109184 -1.0568075 3.0467734 -0.3629969 1.2825078 -0.35094637 -2.4425793 0.39135307 -0.24315056 -1.50444 -1.5796512 -0.49770257 0.31461632 -0.15692063 3.1548262 1.9485329 0.34868973 1.583926 2.4092584 -0.0341793 -0.14795914 0.34607822 1.122507 -1.063278 -0.9106228 -0.7738196 -3.0795944 0.15858056 5.564355 1.5396328 0.5032384 1.3782758 -1.010956 1.7006133 -0.7223984 -0.26429224 -0.045023426 -1.6309302 0.19633849 -0.009817585 0.45279628 -1.5582949 3.2486606 0.94494814 1.2213721 -1.5839385 1.4752707 0.065557726 3.4677396 1.4269705 -0.81997377 0.2835986 -0.73727036 4.2360754 -0.8285255 0.5126642 2.2445827 0.30414388 -0.19902892 0.30777305 1.3847219 -0.0826332 0.5847777 0.2613226 0.6423314 1.1446419 0.040207326 -1.8932371 -0.2595879 -2.577809 1.1974021 0.2326892 0.36765817 -0.28558254 1.7787524 -1.2135116 -1.8449627 -3.746808 -1.2124724 -1.2922244 0.41757628 -1.45794 1.7880534 2.1534462 2.7014277 2.1945949 0.81917346 -0.7712858 0.39936247 1.8483052 -2.9883928 1.3913674 2.0179777 0.03508517 0.4118459 3.5341783 -2.3546438 -2.9538236 2.1174316 1.6182747 -1.3453703 0.69157326 0.69023484 3.6428661 0.23417515 -2.1417243 -0.22694494 -0.88098526 1.2441127 2.4204137 -3.6443124 -0.504301 1.9097975 -2.1118562 1.4538875 -2.057467 -0.26844305 -4.008159 1.8559983 1.4012189 -1.3239665 -0.2415879 3.7962382 3.9250689 -0.8648659 -2.4575005 1.2670532 -1.0003234 -2.687512 1.0884209 0.676272 1.4117279 2.5133915 -1.2823516 1.2192032 -0.230505 3.2299807 -1.447458 0.013488144 -1.6082554 0.034481622 3.9497736 2.168277 -1.70296 -3.1095579 1.1062436 1.0408722 -0.71264917 0.6987602 3.6929097 -0.32538113 -2.6445594 -0.03772454 1.3749338 2.0455825 1.3724387 3.3949423 -0.9049888 -0.5330651 1.196885 0.6225177 2.2758114 0.9884759 1.463814 0.90743816 0.1603755 -0.8446406 1.8616909 1.5187306 -0.7226354 -1.2308055 0.3223139 -1.5798315 0.698501 0.9381678 -0.75492656 0.5440929 1.4132777 -1.6412423 1.0956682 -0.056227967 -0.1668913 -2.5012536 1.0357454 -0.6305036 -0.92632717 1.8541852 -1.3485073 2.273871 -5.6024256 1.846475 -1.7562903 0.39100993 -1.7346483 1.4593 0.4457011 -0.5860037 1.4043909 -2.7170334 2.832419 0.46438837 3.0680878 -0.7709963 -1.2962073 -1.5544462 -0.74557817 0.43819043 3.4790897 -1.8121203 0.5092378 1.0638185 0.11440241 -1.5477488 -2.083398 1.0601398 0.9159628 1.2413266 0.103840895 -0.61031145 1.2122617 -1.7697486 1.6605514 -0.6254199 -1.6218989 -1.0401284 1.5090162 0.032986507 -1.6718311 -2.8153195 0.53060794 1.2512689 2.0281568 -0.52507967 2.9298897 0.7275446 -0.7725963 -2.3864753 -0.34928685 -0.2521422 0.8218959 0.06765452 0.6553367 1.9438217 3.165672 -2.0384984 -3.405055 0.5346606 -1.3591914 2.2880828 2.4579458 0.72434413 -0.3013698 -1.662286 1.9375997 1.3480603 2.7439387 1.602597 2.7148843 -0.86141545 0.29283604 -1.667208 -0.11131275 0.537286 -1.3617643 2.1974115	4-ethyl-1-hexene is an alkene that is 1-hexene substituted by an ethyl group at position 4. It has a role as a metabolite. It derives from a hydride of a 1-hexene.
24849132	3.3055341 7.896834 -1.5477235 -4.1307507 -2.3718867 -10.89588 -6.567325 3.024189 -0.9701526 7.7292285 2.0165422 -7.75681 -2.3811932 5.553256 1.4875015 -1.2860342 1.712131 -1.3810759 -12.966619 6.7380953 -9.375742 -12.268821 -4.693439 -6.5600033 -5.6071196 3.407552 3.1543121 11.010887 -1.6187924 -7.997425 0.6149366 -6.750238 -3.9947023 6.9164505 10.184263 1.3706868 -1.8617659 8.9696245 -3.9538074 3.694202 -4.8958435 1.6049986 3.9021652 -1.6254508 -5.8572655 -4.3086042 -0.6222608 1.0319064 0.09514841 10.448927 8.280264 -1.6677593 7.0525856 0.8917574 6.224287 -0.7517085 1.057192 1.6999959 -3.12667 -1.8802811 3.8554173 -9.149339 1.8365759 10.631203 -1.2270201 -0.60060704 4.3024635 3.8348305 2.1327286 -2.9102058 -1.0715771 6.5655813 -9.451144 1.0193192 -1.7584897 -2.3322945 -6.8010526 7.6401043 2.3310952 7.0001273 -6.866542 -1.9131811 1.7213625 5.0973563 3.604512 -7.7432103 4.78344 0.1409791 11.313558 -3.3260117 -0.18335816 2.3685372 0.12183449 0.47352797 -1.7555431 3.9365418 -0.037072033 0.88858855 -2.8500752 -3.683205 3.2580976 -3.346537 -8.418249 -4.1190505 3.7274053 0.6752717 -3.7273302 -3.1076436 -3.214825 6.61744 -5.1853113 -3.1160793 -5.2966204 0.09653169 6.1289515 -3.1277113 1.866143 5.1689014 6.1382184 4.473267 6.732286 0.32127059 -6.687831 -2.0145092 4.436626 -11.224924 13.02756 8.647908 -5.584114 3.9124875 11.217851 1.5361059 -9.716663 6.639884 10.1201105 0.18717387 1.0863752 1.6269517 9.800768 4.3791504 -4.4724593 -1.3772659 -3.6649346 4.602312 10.517598 -8.971784 -1.5611204 5.2993207 -5.977924 3.1471643 2.0576599 -1.3435295 -12.776191 2.4429498 -0.6433494 -0.4172274 10.422002 7.8530602 9.4812355 -3.5698962 -12.141071 1.9824373 -3.2751012 -6.116291 1.7664323 -3.993144 12.311993 5.778329 -9.751539 1.6070377 0.7984032 9.6335745 2.155061 3.2921238 -2.045136 -1.8837426 7.3496456 10.109139 -4.174218 -7.6060166 3.5486236 2.3159108 -8.4273815 -0.52091753 5.3058715 -2.332055 -7.3682942 2.0522828 5.0590115 7.190512 5.8853607 9.952312 -1.5004013 0.14484367 -0.1739711 1.46865 5.6066427 3.63064 1.5737885 3.6678226 -1.2297077 -4.5989976 3.838088 7.8610787 3.0110846 -0.75438094 3.084261 -2.1600657 4.3709707 5.6397095 2.4031336 -0.028381422 -0.04932285 -4.5685225 -1.4979142 2.8011184 -4.3909492 -3.714666 2.6617606 -6.4706306 -0.24783579 -1.3930686 -2.3259754 5.2698483 -12.438109 -3.9529147 -6.3898864 4.2010217 -2.453605 3.832023 5.0715566 4.653624 0.8329238 -5.5849295 4.298732 0.82736975 9.652468 -1.1759809 -5.677173 -5.7826524 -2.5414643 -0.41290236 -0.21802437 -1.2648188 5.3911676 -1.7382803 -3.0216126 -1.1359053 -5.9950695 -4.3525352 6.7244844 4.921956 -3.5700676 4.256362 1.2729316 1.0471764 6.87993 -6.000574 -2.1386342 1.7266574 -0.8362529 -3.7145028 -2.2589989 -3.3644385 -0.8894205 1.5769267 1.7840407 -3.5570157 5.942899 -0.86052495 0.08076751 -2.368792 -0.95199203 1.4049697 8.32319 0.67220795 1.2705951 -3.1168075 1.7682499 -3.225776 -6.9730005 -0.9983712 0.3588131 4.0096183 7.3550053 -4.1301394 -2.5225601 -1.5762504 4.8889055 1.0062697 3.4576788 -0.6770905 11.679833 -4.6780767 -3.1501572 -14.26515 2.2366235 -1.9068067 1.9632828 7.632792	Pravastatin(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxylic acid group of pravastatin. It is a conjugate base of a pravastatin.
46931091	0.39762044 12.448878 1.4233466 0.62687624 3.1793392 -28.1734 0.47438276 9.731447 14.56491 6.080109 10.186532 -10.0487795 -8.700959 12.83143 6.90476 -9.501202 1.8021812 -4.386456 -30.20969 15.685114 -16.282349 -17.490059 -14.395623 -7.891505 -11.450957 -0.8067292 0.4591625 11.484147 -7.1823936 -9.60538 -3.309251 -4.1852837 2.4654274 12.705066 17.542288 4.4514875 -1.5414131 12.93943 -1.5957612 -3.7482429 -9.538119 7.181941 0.4642558 -0.86114985 -10.798997 0.6380837 7.2339683 1.1716627 -4.670092 14.258914 16.935005 -2.812615 13.588977 8.946684 13.556521 -2.479592 -7.651971 1.9178275 -11.269565 -5.4143386 7.144957 -5.516508 1.9448682 5.2651396 -9.888517 3.3154972 6.9051485 4.4921627 6.3678412 -5.6726694 4.6740446 3.2946005 -12.9053 4.7102604 -3.4409077 -6.2120266 -23.411459 14.878898 5.9423914 9.156089 -6.484028 -13.334597 -4.4234447 3.0933576 0.36973828 -3.5324066 8.548332 8.986378 12.360386 -4.47854 -2.443587 -0.40975368 -1.0583128 5.4533863 -7.8453174 -0.47157094 19.093704 -3.7354727 1.4144859 -0.53353053 3.669693 4.572819 -18.868559 0.022087455 5.9100065 -0.3430686 0.3587119 -7.688255 4.5255427 11.701613 -18.597845 -0.47774753 -0.29261065 -2.1812062 18.767422 -2.0233319 -1.3275075 0.8730953 11.486235 13.582266 17.082987 -0.713285 -21.79622 -8.513856 12.678492 -21.639244 25.133297 10.70466 -4.268403 15.062614 5.8139224 2.252122 -15.422623 18.88535 23.959568 3.7770047 15.869968 -3.2770157 18.175718 17.797403 -4.3325152 -3.442191 1.362513 6.1616282 30.992138 -7.9433746 -5.3238425 24.416452 -12.643873 -0.32157543 14.566339 1.5681853 -15.570972 -4.3390155 1.5410745 7.1991053 18.911713 11.132536 18.42009 -5.221907 -15.757948 2.1837866 -20.229053 0.31198055 7.421602 -11.353186 29.663828 7.475657 -19.204668 -2.3694437 13.95897 12.952982 12.717689 -5.5777316 -2.6585827 -2.260495 22.079996 15.097337 4.413874 0.22470589 -7.315463 9.019601 -11.438639 -1.2152505 4.2791333 -2.0760424 1.0724565 -4.073146 4.2072463 -2.9859235 12.88343 11.246112 6.869702 5.506761 -5.7612367 3.2175393 7.437746 -1.8079063 -5.4099874 0.008825332 -9.241727 -13.486079 11.65674 18.954443 10.080399 6.786067 0.1102054 -1.7077063 6.6240253 14.655569 -0.6244263 -2.78282 -8.750721 2.0988753 -3.5838237 7.0542183 -1.1214671 0.110809885 4.9967613 -4.7889504 -6.573531 -7.2016144 -8.36893 6.6903076 -6.401072 -14.158981 -7.091849 1.5326955 4.364813 0.95245045 -0.2918744 11.425864 2.3602815 2.7098422 -2.7091868 -1.3545029 15.426213 -2.6111934 -13.033081 -7.3224077 3.224837 -6.0949516 -3.9713516 -5.5290985 8.664037 0.92174476 8.453767 -7.6966143 -3.3305378 -2.7755415 6.043534 7.850304 1.5635368 3.3688173 -0.7492354 10.482856 -0.4673626 -18.13883 -5.130992 0.62125397 -2.47235 -6.011853 2.1361575 -0.3691712 2.391824 -8.336313 2.6927602 7.5017557 7.0173674 0.44069144 2.9230547 0.8889731 6.332077 4.0967274 22.05221 11.507772 3.039918 -11.91799 7.922943 4.384893 -0.97728795 -9.277595 -7.3824167 4.364744 16.056215 -14.697048 0.18362686 -8.426641 13.909912 2.1296594 12.261778 -7.5131235 21.349241 -7.2619476 5.053506 -14.086381 -8.493199 -0.88980067 10.27226 8.397333	UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-) is tetraanion of UDP-N-acetyl-D-galactosamine 4,6-bissulfate arising from deprotonation of diphosphate and sulfate groups; major species at pH 7.3. It is a nucleotide-sugar oxoanion and an organosulfate oxoanion. It is a conjugate base of an UDP-N-acetyl-D-galactosamine 4,6-bissulfate.
23421208	0.90663123 9.307915 0.35624367 -0.18378206 1.4991505 -12.682048 -1.3861836 7.311304 8.077359 1.213895 4.1699114 -8.348258 -3.413014 11.537154 1.4618049 -3.8132417 2.0563452 -0.89288133 -17.33575 6.543073 -8.464212 -8.527188 -9.457749 -3.784578 -7.966429 0.38078895 -0.7874702 4.642847 -0.88595676 -6.19174 -0.21307889 -0.95797783 4.3083763 4.930072 11.080603 2.9641695 1.0841862 5.1294894 0.6231785 -1.786336 -4.0163403 1.2551794 -2.536458 -3.57202 -5.2739525 1.9747853 3.5392208 1.8542621 -0.12179923 3.4372675 9.180475 -3.1731915 4.6455464 5.1709666 7.0060005 -4.182612 -0.661076 -3.5271947 -6.424456 -2.2144098 0.82467383 -1.6145428 2.6746655 2.7921631 -3.7161937 2.046126 1.5764096 4.8228526 1.1760366 -2.4160025 1.3574672 2.2358997 -6.540098 0.25955716 -1.4387858 -1.2312826 -8.416815 6.7798667 3.1829243 4.2571487 -2.8541353 -7.6516676 1.0744171 2.7960851 -1.2744596 -0.22136655 8.480238 4.3342133 4.9746523 -4.9424844 -2.9846056 -1.1938571 2.3424313 -0.22283378 -3.8747444 1.3266513 5.541322 -0.21477947 -0.36241338 -0.69656014 1.6909585 1.0142031 -9.798692 -0.78604066 4.7033877 -2.1105886 3.8779924 -0.5605792 1.5224333 6.548841 -5.8388824 -2.2685175 -0.8836906 -1.910122 10.422833 -2.1055424 0.24123055 -1.8864619 8.536926 5.9735336 9.069995 -1.2457694 -15.489552 -2.8350096 6.3533506 -9.495547 13.775918 5.4719296 -1.0744348 8.011442 4.1639166 1.1912138 -9.8280525 8.438417 16.615412 2.998914 7.4882107 -1.3055239 10.404668 11.047781 1.2131406 -3.6796632 2.891003 7.3509583 13.622302 -3.174217 -2.373744 12.55092 -8.325031 0.16025774 8.13421 2.666687 -16.704739 -1.8830305 -0.89545804 1.6854098 12.141122 6.0283837 7.4653807 -5.623358 -5.833639 1.8481389 -11.994869 -3.566331 3.7475243 -8.525663 16.639027 4.524201 -6.8464723 -2.2925994 2.3952239 2.1509798 7.825216 -6.1922035 1.7664926 -2.2602212 7.215616 3.1859503 5.279662 3.469633 -2.4886174 0.41054833 -3.042722 -2.7623703 5.0304775 -6.1412077 -0.28834537 -1.6979933 1.2699926 -4.3408747 8.607134 4.0815773 0.92899424 -0.5701862 -4.695322 3.7363167 0.9790776 -3.6879017 -4.0354686 -0.92810774 -1.6658242 -5.803567 5.5553603 8.381257 3.4385223 4.3457174 1.3895212 -4.013642 5.566992 5.820347 3.7634785 2.130048 -2.1262314 4.2226157 0.32259104 4.52398 1.5749724 3.5837038 1.9311881 -2.199078 -2.2872188 -10.271076 -4.120392 1.0450904 -5.5715075 -8.018198 -1.7007651 -4.9345737 2.2592978 -4.774008 -1.8195071 4.272445 0.8737198 1.3526342 -2.2424722 -1.4042187 8.008244 -0.96896607 -0.25173265 -2.3231533 1.9188919 -6.653182 -5.0751705 -2.2496233 6.453543 -0.32151675 2.8831203 -1.9026805 -0.29230148 -0.95425475 6.385211 3.6256356 1.1728995 1.6627717 0.26506463 5.690201 0.006667897 -10.746149 -3.228408 -1.3925183 -2.3043063 -3.2742548 -2.322375 2.7316945 -1.493934 -1.5537289 1.7905415 1.016557 2.543127 -0.5869728 2.6617448 3.6330476 3.518638 -1.029577 10.058966 4.8544116 3.8359182 -5.3974676 0.9340166 1.2281919 1.0485195 -6.109498 -4.0546803 0.5600434 5.582841 -6.8697987 -3.0124946 -4.0333257 5.5301275 -0.91281927 2.5992293 -1.0915519 9.801645 -4.169576 1.942731 -4.968977 -3.3774648 0.62323326 2.0991266 3.504938	5'-xanthylate(2-) is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of 5'-xanthylic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5'-xanthylic acid.
134692046	-2.4322236 28.637138 17.78862 2.6373959 6.920429 -71.35832 5.645576 0.47679248 46.005527 11.833371 -3.4014187 -17.611315 -32.412907 26.875814 19.306292 -11.500963 16.57569 -25.672323 -88.198135 40.857216 -19.24818 -50.476994 -39.918137 -19.10017 -38.059906 9.923531 4.7844896 21.002316 4.803628 -21.273281 6.007054 -3.103427 11.699452 29.860455 62.19803 -1.7072315 -15.5776205 37.62353 6.7272058 -2.756091 -42.450405 14.340057 -6.521868 5.940423 -9.300389 -0.021414228 -2.427229 19.262066 -1.6722281 71.95877 24.179716 -10.967696 32.839924 2.323449 54.245476 2.2303033 -13.240797 28.894764 -13.43052 -4.5864773 11.839071 -26.466576 -2.1238806 22.022516 -16.898945 -3.8724346 12.265649 13.35514 -1.1656948 -29.477554 2.8043613 16.149656 -28.835155 21.47485 4.7110157 -19.052927 -57.20022 43.92808 -9.931536 9.491226 -29.419373 -24.19805 -14.312321 7.0398846 16.58559 -4.672204 33.36256 11.449281 25.837902 -16.919664 -4.179982 -2.6194947 0.88441825 7.0385227 -4.6983533 -21.149078 31.653185 8.848984 2.1667802 -11.843853 31.20297 -1.0710357 -46.71632 -0.82131803 32.040897 18.52122 3.7994194 2.4812732 7.518833 15.720105 -21.508602 22.616936 15.906639 -9.127105 52.876995 -30.317762 -19.141722 12.053219 39.80141 24.765043 36.798794 11.204496 -44.38177 -13.360359 20.134743 -75.51033 54.407238 26.105175 -42.378845 28.012524 -1.2312124 9.685275 -36.722076 53.922443 77.6528 19.424505 23.272005 -7.349009 45.490974 47.414284 -28.56157 1.5605693 13.139357 12.904465 80.08211 -23.79811 -27.741411 57.13245 -43.764545 9.693149 36.67944 14.152796 -31.020134 10.165759 -5.397845 29.308882 60.31973 36.629353 67.34819 -14.338672 -62.30218 4.299438 -28.611706 -2.3358243 23.04623 -8.159464 102.00436 26.103226 -31.561983 0.9426046 29.394733 36.913506 28.170874 -14.058619 -10.73262 5.7151804 45.185314 37.8793 -8.498368 -3.0863686 -38.68065 10.7382965 -36.076466 -1.8013433 8.023273 -11.591064 13.334862 -32.082417 8.83318 -7.5017967 22.392437 18.580359 6.44428 24.713852 4.635465 27.603376 2.2613354 2.4167678 7.093105 7.910789 0.42486316 -5.5940614 19.30672 46.556904 22.007467 -6.3804965 -14.015514 -0.769433 -6.4341493 29.136917 8.062372 -11.908388 -31.034042 -17.39125 -21.472845 31.050608 -6.275261 0.8504194 18.413326 -25.418972 -10.040247 -7.1530075 0.6159215 31.398066 -14.0209465 -34.971844 -37.52509 5.71056 20.254187 13.488344 2.0624154 9.086438 14.933087 4.675333 -9.278398 4.4281516 46.250446 -1.1944256 -49.595398 -22.962193 -12.970325 -10.9994335 -2.4984066 -5.7193327 32.647594 8.838225 5.3508425 -29.640982 -6.3405313 -6.4340086 9.088475 12.762018 -20.738895 17.842417 25.40543 34.976345 -1.9545218 -55.605145 -28.06615 11.367486 -28.02419 -20.500555 10.672591 -3.5758889 9.086133 -19.499674 26.220324 15.007698 28.75947 -4.0689025 2.024508 6.0193925 4.1057987 -1.87571 55.515125 53.71623 -2.0329401 -25.517273 26.178534 22.760504 8.04952 -15.722686 3.2288013 -0.54128087 33.76651 -30.778894 -21.168488 -18.396378 43.03099 11.612811 11.928274 -17.985308 62.30101 -2.5400474 21.162504 -45.412487 -9.5557 -14.210344 24.902699 15.54159	Beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-D-Araf is a branched oligosaccharide comprising eleven D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.
9543784	5.537991 13.084993 4.8695884 -13.357651 -1.2439909 -10.226038 -9.935011 5.682584 -14.5912895 10.8428545 18.891026 -12.344261 6.36485 -1.9641442 0.028315976 -7.0945444 5.2371097 12.877227 -20.363691 1.6863409 -4.6530166 -2.8319242 2.3145573 -19.989182 -7.592616 11.145109 2.00297 19.821766 -10.179233 -11.202652 1.816749 -11.220194 -6.3993325 8.951297 21.040071 12.328954 -5.2634234 22.165827 -1.4537382 11.773362 -0.14443538 -17.328869 -3.362727 -5.7265167 -17.807568 2.5756044 -2.8666294 6.6573296 -4.6026907 11.582346 15.814264 9.623107 13.064451 10.483264 7.3280787 -12.836863 -0.44501474 -0.023108661 -0.13386431 -7.292508 -1.7788624 -19.300446 -0.4563716 24.065372 8.266861 2.3032355 2.5880785 -1.6581178 10.128314 -11.422778 3.6150885 -2.649688 -8.744516 7.4316607 -3.7079508 3.8910885 -5.380241 15.261501 6.4582744 4.3569913 -10.454453 0.06780064 2.6934662 17.290255 5.0680366 -0.16749907 2.4120483 3.6002343 23.220818 -15.597659 5.493965 8.382059 14.201186 -3.8899207 -1.9987134 -2.3518238 1.9874251 1.0925064 7.767188 10.291402 9.670443 5.0044765 -10.41318 -1.980321 -17.342697 10.092089 1.1987047 1.3630997 7.9086695 16.097168 -8.627267 5.68558 -19.426744 -6.990425 -0.11112365 2.9296207 -11.200675 11.676724 12.493638 17.0173 24.929464 3.269884 -1.484164 -0.038629156 14.159844 -34.113117 17.031164 25.127666 -3.4846818 18.155754 20.630003 -14.207721 -8.483951 7.7093472 16.278206 -6.3107243 7.3092265 3.649633 24.449873 5.6599207 -10.300566 0.92930186 3.2576296 8.505278 19.602581 -30.325245 -8.159631 20.504261 -16.757336 0.0719382 1.8769009 -1.5840954 -17.252115 4.89545 -7.283502 5.390501 6.116264 19.137564 29.8519 -5.2254844 -21.668785 7.8334575 -6.9187064 -12.369336 16.677086 2.2807798 8.77298 19.409077 -9.195508 13.707226 5.663457 15.31614 -2.3671486 5.3526816 -3.0414329 1.5610962 25.268835 8.251784 -19.004288 -16.772116 1.3848337 4.200101 -9.045632 1.8223143 13.800444 6.454017 -5.6860113 -0.081458025 9.54621 14.981725 3.4192023 23.982933 -0.8890736 -2.1068983 2.8854957 6.2670164 9.02215 11.230498 10.638713 5.376806 -6.809116 1.3271135 6.0272493 3.7198231 6.1676188 -12.148434 1.650131 -4.708332 2.8978443 -0.8338167 -9.098453 2.1537995 12.677924 -18.63025 3.579309 -4.2271004 -4.5644197 -9.488521 16.225195 -7.462219 -7.2059464 16.716457 -12.04328 9.58544 -34.145756 8.111742 -13.423689 -0.56360644 -11.316791 11.763967 7.6032715 4.215462 -6.13145 -11.805636 4.69367 1.9435364 22.642132 -3.0529008 -13.771612 -6.157568 -3.8873076 -3.868531 5.4878454 -5.216305 2.5794735 8.202195 -0.2396515 -1.6046842 -7.8336315 21.134302 15.052138 0.54456955 -3.0417924 2.0377052 7.3860083 -9.168036 16.224321 -10.38816 -15.116093 -9.233215 6.5578694 -10.872139 -4.062787 -8.331001 8.785307 1.3896961 6.6830087 -9.176865 15.952466 -6.460455 -10.406798 -5.9228926 1.1051167 5.012225 -0.269159 25.980703 -5.117332 -3.4465816 15.699029 -8.692996 -12.128255 6.4947333 -6.820183 0.067712426 15.983038 13.218971 3.3847795 -8.556426 13.3686 13.2883215 12.6236515 4.2088733 11.926317 -1.9718856 9.263503 -8.352885 7.912131 0.36165226 4.175971 6.996745	1-alpha-linolenoyl-2-[(11Z,14Z)-icosadienoyl]-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (11Z,14Z)-icosadienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:5. It derives from an alpha-linolenic acid and an (11Z,14Z)-icosadienoic acid.
121232667	4.3237944 8.025134 2.359097 -7.107467 0.06365572 -9.453071 -6.1976533 5.2393703 -9.653879 9.841098 14.927034 -8.383691 4.603612 2.5122433 4.128227 -8.002532 3.433046 5.3231244 -15.282341 4.9384794 -7.0687947 -5.3276424 -2.5781696 -12.947957 -5.566712 7.404585 6.385109 14.164546 -9.594649 -7.822438 -3.4937973 -6.7610874 -4.7428145 8.02951 12.617495 9.392515 -1.1023072 11.463988 -1.7073257 6.345821 0.4243209 -9.943538 0.47142494 0.54233015 -11.287719 3.48034 0.9956318 0.48139697 -5.121278 4.9113426 8.468509 6.9729757 8.307479 7.329569 1.4986145 -4.814255 -2.4394336 1.7950091 0.77489656 -6.8434224 1.8364375 -7.9072304 -0.9391364 9.57014 2.0944088 -0.3388803 3.1485984 0.26303628 6.044304 -9.193937 6.3754435 -1.8495972 -6.3723025 2.6617472 -2.1777143 0.87771916 -7.1552296 9.830886 5.4635396 5.8480573 -4.549905 -2.2139678 -0.18654652 11.830197 2.2596667 -1.8544624 -4.482173 1.3197528 12.674928 -6.129753 3.625344 4.265071 6.1816034 -0.28949755 -2.4285107 0.7946451 2.596173 -1.18045 0.40276438 5.730727 2.1529615 3.2541032 -7.9267073 -0.39991426 -6.7058024 6.1151223 -2.6780515 -0.95909595 5.9348893 9.460628 -11.805282 0.7361278 -11.756765 -5.8296113 0.1187373 2.631399 -7.1538615 6.548713 3.8184006 14.488474 16.357431 0.23603722 0.49754366 -0.52715087 9.6549015 -20.1315 11.611287 11.767802 -3.580762 11.771538 12.500032 -8.204724 -3.814991 4.338108 7.8021197 -7.2008796 4.5011683 -0.23482698 14.332784 4.9314284 -5.2056847 0.48403278 5.1548223 6.5383854 12.189581 -15.337919 -5.7847996 11.040888 -7.7327223 -1.7984643 0.72342664 -3.8522227 -7.2158384 1.6989015 -1.7690518 0.91818285 1.2229686 9.437983 15.933099 -2.3773277 -11.982941 6.70179 -3.49318 -5.3303843 10.378326 -0.83304566 3.700225 10.212416 -6.543648 5.4046974 1.6815891 10.308177 -1.2580926 3.031974 -2.3077772 3.209919 16.61219 7.0700073 -9.16929 -8.792538 3.246489 5.298335 -8.2847395 0.23644435 7.87862 6.1173353 -4.8785844 -1.2204604 4.8750186 7.865972 5.3293896 15.30059 2.240761 -2.4012508 1.3936063 5.316757 8.86737 5.0483866 6.1010685 1.1844141 -1.933284 -2.0995667 5.432868 2.9765 4.233093 -4.109956 0.8100957 -4.369944 4.5770044 -0.13373049 -4.661853 2.6630237 5.925064 -9.518665 5.1316943 -3.8470702 -1.1252689 -7.745013 4.9853497 -3.974639 -3.6451797 10.395773 -6.985423 5.0802226 -15.819775 2.0408041 -7.6444445 2.0047748 -3.6949334 6.8535333 3.606952 4.11012 -1.8410035 -4.9989095 4.166334 -1.3516135 10.3011675 -4.1061735 -8.26521 -7.9872966 -1.6298292 -2.0547256 1.2246733 -4.458565 0.17411138 6.491065 0.9133277 -2.6279671 -5.503629 10.858321 9.917856 3.551296 1.0388288 2.1028605 0.4553205 -6.400425 10.601327 -3.1821537 -8.615381 -6.4378858 6.4062657 -8.215454 -2.7221026 -2.958982 3.890326 1.3691616 9.040389 -0.7949917 10.144834 -2.3135931 -5.3487415 -2.803961 1.580934 5.724672 2.6222415 11.592531 -0.7448683 1.0572172 8.480756 -6.373795 -9.319069 5.651044 -5.9617434 2.5106053 13.25291 5.150477 2.3654199 -2.5675175 11.363289 7.381604 10.684467 1.1561403 6.645414 -1.0421406 2.8480773 -2.9971452 1.8967842 3.4590023 5.785385 3.3147118	N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine; major species at pH 7.3. It is a conjugate base of a N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine.
71777431	-2.1415653 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442666 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.9139863 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.3872097 0.88083434 4.4230533 1.9038004 -4.4111433 1.8847692 -0.84871715 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.433279 2.3817835 -1.7830689 0.69406337 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.99568 -2.291647 7.808334 -0.59156543 11.877016 1.0862191 -3.6905894 7.6389885 -2.764855 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199544 -6.912356 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365625 1.844719 -6.8017507 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911963 -1.0308537 -0.96332484 -0.69311726 1.5473667 -0.89212114 -3.5334797 6.2118125 3.159934 0.81476295 -3.2498066 7.2210183 -1.335032 -10.354687 0.04335826 8.8116045 3.7954543 -0.4031583 2.1368504 1.066171 2.4815648 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256063 8.153307 5.7492194 7.296855 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.016809 5.747253 -10.765065 5.961889 -0.7320865 2.9677012 -8.970778 11.816296 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167362 3.223079 2.3253498 16.250322 -3.7602305 -6.8028755 11.620918 -10.225051 1.671131 7.4176846 3.014529 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.230173 -13.268749 1.8997383 -5.716893 -0.2704389 4.017728 -1.57042 22.04447 5.711235 -7.6263504 -0.7046113 6.5466056 9.388853 5.512938 -1.364393 -2.4606762 1.2909334 8.137972 8.710623 -1.9218682 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089662 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520623 -1.2114961 4.9758477 4.353188 1.8927487 5.3719754 1.1418282 5.6038294 1.2082323 0.8608671 1.5887192 1.3503791 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600418 6.1438656 2.0800617 -1.5055802 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560915 3.137231 -5.600255 -1.9175832 -2.3125327 0.45931512 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.8334198 2.40277 -2.9423375 0.26587898 8.599747 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511873 -1.9634635 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155045 -5.870985 5.5722685 6.1302915 7.1025105 0.008730471 -11.288508 -5.3125715 4.022767 -6.888741 -3.7220259 1.6996778 -0.098501444 1.0969124 -2.529992 5.8973866 3.1015718 7.147986 -0.3816259 0.7736871 -0.113977164 0.11418319 0.258599 11.545536 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.2657957 7.218932 -6.690325 -5.225335 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883144	Alpha-L-Fucp-(1->4)-D-Galp is a glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-L-fucose and a D-galactopyranose.
66786	-0.28959453 4.7837377 -1.7449738 -1.1215147 2.1716175 -8.701937 -5.1007047 2.677104 -0.41613322 2.6435916 6.3626237 -6.1299872 -0.95234025 3.0498116 3.4069505 -1.798927 -0.79415643 -0.60045224 -7.5300627 3.316393 -5.6912456 -4.1082635 0.18788292 -3.6283655 -0.9399314 -0.90431964 -1.1917421 3.0390024 -3.6777246 -2.964495 -2.829989 -0.88009614 1.539726 3.776426 -0.17904207 4.700035 -1.1777207 4.05029 0.7954945 0.37655127 -2.4767137 -0.37769997 0.9035922 0.20583273 -2.120251 0.7871927 5.9598393 -3.193979 -2.7548664 2.870431 4.1536083 0.82246166 3.3600361 3.1482034 -0.8186605 1.0715935 -2.6562438 -1.0061562 -4.521742 -1.6024631 2.2360744 0.014565617 0.19934797 -1.3423606 -2.4499116 1.7425736 2.3067193 3.0618362 -0.74330163 2.295475 2.531436 -1.9649273 0.35574037 0.79580986 -2.1516335 -3.5033865 -3.3102863 4.7387886 7.98792 4.2535906 2.0416892 -5.2484283 -1.6387012 1.31441 0.43799937 -2.4090643 -2.4540498 1.4974355 3.8690789 0.3588287 -0.60145104 -3.1272361 -2.1160803 1.4563963 -0.25908518 1.4392539 4.76135 -3.3735108 -3.6387014 1.5826333 -3.4352217 -0.25436223 -4.177425 0.40513146 0.39996824 -0.70107615 -0.32734403 -3.8602262 3.5380702 0.27382812 -8.352878 -0.9148282 -0.37754798 -1.7127125 3.4454746 -0.79607296 -0.101311326 0.78416276 -0.14703321 6.139202 3.865105 -1.5011469 -5.4988856 -6.195631 5.5574627 -1.5377834 5.4183817 2.1967902 -1.1620796 1.8168237 1.1207882 -2.5163622 -2.833634 2.896921 1.9613051 1.6260984 1.969833 -5.7509794 2.6595128 2.631751 -0.17685866 -1.5486174 -0.18215674 1.555928 8.453628 -1.1623881 -2.22015 5.3722005 -2.4060347 -0.40826893 6.303929 -4.2571683 -3.0000393 -2.8366709 -0.85577404 1.4500194 3.666334 -0.15487777 0.2254092 -1.1802776 -0.7674538 -0.40956417 -4.900927 1.0656035 3.4134908 -2.913671 6.3557854 2.5340533 -4.1853027 -4.244894 3.0145285 0.77220744 5.204231 -2.8450477 3.246615 0.26015088 7.2067814 2.919856 -2.2366784 0.7986913 2.009139 1.6976267 -4.0349793 -2.5184262 1.9560554 2.35084 -3.7255452 2.165922 1.2103068 -0.1304274 5.885392 2.439976 0.88766325 0.117605016 -5.834112 -1.8367392 2.878334 -0.6929642 -1.9122497 -2.240556 -2.8869486 -7.9036055 4.0235825 3.1347227 1.34585 1.5894109 0.7875261 -1.2454844 4.454442 5.0560527 -3.6155033 5.336369 -0.57539576 3.8661308 2.7281482 -0.17533255 0.051593155 0.739659 -2.4905546 -2.561449 -0.24987566 -5.0794983 -4.894225 -1.0936655 -1.9824297 -2.8084188 6.5397096 -2.7647893 2.971944 -3.179172 1.0212923 8.488887 1.0261725 0.3822003 -0.45033765 1.0109764 -0.98585093 1.2511472 0.7303481 -0.15792291 1.6789107 -4.1931467 -2.5995693 1.9872624 -0.8150934 -1.4551909 5.835732 -1.1538582 -2.8089526 1.8908237 -0.22589254 5.5051656 4.6098075 -1.1656755 -5.29029 -1.0490687 2.6816866 -4.153769 0.9343939 -5.164038 1.9499317 -2.9732108 0.2888707 3.3329697 -2.7465682 -2.5323806 -0.39325237 3.0923057 0.95766217 4.402265 1.969212 0.18047188 2.6926289 6.9902763 8.378664 -2.652582 4.3148494 0.6436491 2.911053 -1.4193871 -5.4147696 -4.377333 -2.4354706 4.401537 5.7496033 -4.2348557 4.03758 -0.9396707 3.3241944 -0.8130576 5.779665 -0.40312016 4.2257533 -2.9285285 2.7192254 -1.6318145 0.059326574 0.59691197 2.63555 1.913332	2-amino-5-nitrobenzenesulfonic acid is the arenesulfonic acid that is benzenesulfonic acid substituted at the ortho position by an amino group and at the para posiion It is a C-nitro compound and an arenesulfonic acid.
9543212	-0.5671736 2.9687762 -1.6353227 -1.0539571 1.0448477 -4.021637 -3.3155274 1.9807931 -1.9390597 2.0408094 3.980964 -4.017642 1.4668124 4.6931796 2.5341904 -1.1077355 2.799835 0.35304034 -6.4582705 1.981373 -1.9960339 -2.4496615 -0.3637456 -2.5754468 -0.18082422 -0.4189625 -0.052140273 3.9489992 -1.5396079 -2.1248114 -0.4879255 -0.68119186 1.87152 2.2386672 1.7329121 3.2244852 1.3291702 1.267056 0.6495757 -0.37975225 -1.2375247 0.048440456 0.53043205 -2.0307808 -1.0080438 0.4731321 4.1500125 -2.065983 0.051364813 1.8175945 2.9394414 -0.06343065 1.7017142 0.9029903 -1.4193108 0.5899601 -3.459646 -2.4794292 -1.8268851 -1.0063531 -0.5406623 -0.1243505 0.0861072 0.44362754 -1.5450916 0.86698085 0.45479867 1.3997673 -0.74799913 0.67829305 1.9968454 0.6255331 -1.1261176 0.0038368255 -1.1131021 -0.92684245 -3.1341212 3.810293 4.1554832 4.3048534 0.8622232 -2.714192 0.21977827 0.15359038 -0.55209863 -0.83768225 -0.7757369 -0.9343046 3.2000132 -1.5680459 -1.1259433 -2.4477692 0.1732378 0.24234647 0.28971308 0.34606493 0.8282881 -0.5486243 -3.4401813 -0.41848227 -0.0020138398 -2.4583511 -2.9083629 -0.74958307 1.2844634 0.3184234 0.44710502 -1.8121737 2.3481982 -1.0714636 -3.0751941 -1.5838109 -1.9849069 -1.3674684 3.3289695 -1.0895884 1.684512 0.37147915 0.66908157 3.4824371 1.8327487 -0.92674756 -2.5656643 -1.0262139 3.396448 -3.179298 3.1732707 2.4064753 -1.1608406 0.5238364 1.8674177 0.49661538 -3.244014 -0.12538701 3.2813547 1.7513531 -0.9249521 -2.472809 1.7868167 3.0194204 -0.17593095 -0.41672823 0.036987036 1.8716482 4.504785 -2.687968 -1.1572614 1.5816901 -3.4170668 0.13041729 4.7283177 -1.9976648 -6.1320553 0.11754118 -1.4388062 1.0637358 2.3696 -0.013435826 0.53618836 -3.3784359 -0.67681694 0.5613683 -0.82762045 -1.3490438 3.970022 -1.4076098 4.751335 2.2874715 -0.59039116 -2.3290825 -0.4757503 0.66938275 3.1561055 -1.257328 1.3927354 -0.4051671 2.072901 -0.7944038 -0.9815385 0.57254314 2.6067162 -1.5875281 -3.3541777 -2.7524126 2.123021 -0.8175262 -3.0276127 0.03797006 0.11626381 -0.13204852 3.809898 -0.13429376 0.68625504 0.16564128 -3.1206725 0.4361875 1.2033074 -1.4575896 -0.327196 -1.0356243 0.23238151 -4.4282823 1.1655308 0.6332689 0.4319198 1.1684091 0.29435974 -1.5280861 4.1817236 1.0538722 -0.8601717 4.319562 1.2188048 0.48041588 1.6451259 -0.4326321 0.4954651 1.8270922 -0.25430694 -2.3580334 0.7118538 -3.6405973 -3.4579654 -0.14002763 -2.3970277 -0.026379414 2.1596198 -2.1161015 0.6613252 -2.2693098 1.3236121 4.423559 1.0601653 -0.69189966 -1.3429594 -0.051252097 -0.9878914 -0.70427346 0.89135385 -1.1337144 0.015799776 -2.6293824 -0.9012671 0.35795194 0.16068853 -0.7380765 0.56168735 0.28459573 -0.66369236 2.2367234 0.91620684 3.169212 1.9098785 0.68295336 -1.3652775 -0.6358433 1.5707098 -2.917541 0.4763059 -2.7778304 0.090704165 -2.4420283 -2.7593548 0.9365791 -3.2660604 -0.21483561 1.0210203 1.4154432 0.8235618 2.9501266 0.73893696 -0.2896557 0.4491857 3.4969358 3.2538807 -1.7589326 2.825049 2.771232 1.047201 -0.25699255 -4.030465 -2.8786378 -2.0997982 3.2233462 2.1711648 -2.5453749 2.1323595 -0.0465143 1.9833804 0.26333004 0.5957602 0.22579202 2.4135637 -0.55498815 0.64981365 -1.0747825 0.8934343 0.024504822 0.42693007 0.65613544	5-aminosalicylaldehyde is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group. It is a member of benzaldehydes, a member of phenols, a substituted aniline and a primary amino compound. It derives from a salicylaldehyde.
14506801	5.5326686 7.9419613 1.2127348 -3.4570763 -3.8993008 -9.091069 -1.8363143 4.725763 2.7648098 6.3734174 2.786048 -2.0018506 -1.2111213 3.958189 -0.09469314 -3.1306646 2.5484025 -1.7741675 -7.0824094 6.288405 -6.827385 -9.801072 -8.278104 -4.3972106 -6.615319 0.76175356 2.1717005 5.9503365 -1.336895 -4.12184 -2.4722495 -3.4786952 0.21483114 3.181345 7.7792416 1.1558295 0.5791743 5.6474433 -0.8622864 4.004583 -6.433224 3.2194853 2.6954336 -0.8002509 -1.3482332 0.13155049 2.106798 -2.295101 -4.727154 2.0051258 11.043547 -3.9976552 5.373948 2.9465566 8.203049 -0.026699275 -0.743573 -0.33839452 -4.384774 0.4160065 4.016442 -3.7064738 -2.1382458 4.6652813 -1.5045114 3.8686662 2.3991578 1.7656047 2.8173587 -2.3698864 2.143324 4.7725234 -7.1334877 -1.2766728 -2.147661 -2.51632 -9.925366 2.840859 1.47383 3.313742 -5.0739613 -6.613 -0.70685786 -0.17731503 1.1875957 -3.0531645 2.9868267 2.9449437 4.8710217 -0.30584317 -1.3778194 1.567862 -0.2260747 2.920332 -4.5026846 0.7248104 6.6713448 -2.454239 -1.3812296 -2.52537 5.9556165 -2.5438921 -7.355433 -3.0717638 -0.5401557 -1.9912772 -1.6962762 -5.499313 1.3166988 4.139655 -3.5153036 -1.3631439 -1.0437403 2.2906249 6.940211 -0.799999 1.7379748 -1.904953 6.137009 2.1714127 6.5754104 -3.404767 -7.525666 -2.9404569 2.7124395 -7.5913987 8.707899 5.520719 -2.1867852 3.5832546 4.560313 2.2426245 -8.11376 5.805682 9.622554 3.7741885 5.021573 -1.0123453 8.559859 4.7426877 0.051253498 -0.9571702 -2.220227 3.876494 8.732006 -6.452043 0.48867464 6.888447 -3.1032853 2.520101 2.8090537 1.4932603 -7.6082673 -2.469338 3.2590723 2.3352993 8.519089 5.2767243 5.225141 -1.477061 -8.524471 3.3393312 -3.7469492 -2.5448356 -0.1506407 -6.8429866 9.418602 2.7374585 -8.815625 0.6980368 3.0530343 4.2693095 3.5224152 0.24147217 0.41116908 -1.4359958 5.277395 6.0177927 5.319203 -0.6557485 2.2114842 1.8038425 -4.972367 -2.2518883 0.72969985 -4.7299585 -4.129611 -0.64998007 2.645273 1.5076628 4.985703 6.1790285 1.8532199 1.3893517 -5.1985536 1.1076524 4.523343 -0.06749518 -1.9025383 0.35069126 -6.113008 -4.4817476 4.5118012 8.266129 1.9809837 1.1633515 3.8558586 0.56069875 6.0004783 7.7194743 0.16292307 -0.25803295 -2.5586073 -0.89792645 -0.13286012 0.4648377 -3.2808757 -1.7052323 6.234402 -0.49033898 -0.32448187 -0.52123773 -3.746828 5.1832643 -5.4820743 -4.96014 -1.3965713 1.1989238 -1.5419898 -0.95684206 1.1926068 4.335043 1.2368177 -1.8502774 1.5013286 0.11008523 6.0590324 -3.6241026 -1.4687386 -2.2687016 1.8595308 -1.1650615 -1.9079514 -2.2640662 4.1966896 -2.8682556 -0.4659105 1.785737 -0.01918025 -3.3476264 3.0823686 2.77417 -1.3750603 1.0664105 1.5713775 3.7668247 2.2246692 -7.0497017 1.972587 0.2926215 -1.7861905 -1.773111 -0.25244385 -4.160747 -1.9933984 -1.189719 -0.07219727 0.9011423 2.5664303 -1.6735286 -0.9384553 3.7846854 5.111927 2.5538654 5.3844028 -0.75106454 2.6937938 -4.325739 -0.7006384 0.75726146 -1.4029667 -3.9163854 -3.7502105 -0.6934921 2.2145388 -6.4069695 -0.38932753 -3.5003128 0.6390071 0.37188372 5.4100404 -1.0577211 6.720568 -0.90896666 0.010728002 -6.884644 -1.082111 -0.35417736 4.014174 5.051816	5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate is the conjugate base of 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid. It is an intermediate in the shikimate pathway. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid.
398493	-4.267444 6.8169155 -5.16251 0.33574203 0.7218341 -5.504047 -6.368039 2.8645945 -0.67823976 -0.47376457 0.102730304 -4.2419457 3.6842349 8.675658 3.6033587 -1.3729652 2.557171 5.2325745 -8.70204 3.7752612 -3.5732796 -0.9638386 0.69611657 -4.4256573 -1.1439568 -2.2991166 -2.3446004 4.9921994 -4.125984 -4.029508 -2.774118 -0.5075643 4.375447 1.7490313 1.2924284 4.1525483 1.9554871 1.3178774 -0.8449695 0.13041736 1.3721286 0.8459233 0.23890746 -4.3409805 -2.016094 -2.7103245 6.30917 -1.6925321 0.30046085 -0.023103422 5.813217 -0.80173284 4.3780193 4.288963 -3.8948622 -3.6828432 -2.5200834 -7.2674723 -4.9509764 -0.64339536 -3.590629 1.6580535 -1.1476048 0.42050427 -3.8469808 2.835335 -2.2319245 3.134626 -2.1616225 1.7816064 -0.043702696 4.8852367 -1.5758814 -3.237968 -1.0005493 -1.6543314 -5.543832 4.619012 7.7850366 11.018295 3.951873 -1.7016659 3.1603785 3.9511905 -3.6134071 0.71765035 5.306701 -2.6249366 5.514933 -4.0067153 -3.7135642 -3.3620276 -1.3087434 0.20385182 -0.93010193 2.517694 -1.2272086 0.54067147 -6.9150825 -1.5527792 -5.325453 -4.2559075 -6.727864 -3.3947282 7.1760383 -1.7019373 3.586587 -5.6413417 -1.0525265 2.746105 -0.4677921 -7.1818843 -4.3620815 -1.9858193 7.9367714 -3.4887264 5.50959 0.38733643 4.019895 7.0375247 2.8165486 -3.0555983 -8.890919 -0.8303748 9.1338825 -6.9917336 7.7268014 3.840409 4.1072598 3.7850652 7.98973 -2.094933 -7.918229 -0.04391682 11.402671 3.8766131 0.35521153 -6.876964 1.9400866 11.160395 -3.1526902 -1.4566233 -0.6773116 6.271865 9.278641 -3.9637578 -0.7198963 1.1175939 -7.4278455 1.523915 7.9086223 -1.1646996 -17.473825 0.17372885 -0.2858826 -3.66067 6.0242643 -1.4411273 0.18198915 -8.9776535 1.7868739 3.724963 -6.9198227 -2.4399137 5.440515 -7.775546 7.7666044 1.9321086 -1.1221452 -4.4073367 -4.9302363 -2.3334312 7.327973 -4.127393 3.9619036 -4.68149 0.8815777 0.93208754 -1.3440968 1.8485875 7.438874 -2.189823 -3.1053507 -4.283903 6.6799574 -5.4202523 -8.415325 6.8075047 -1.6079412 -1.5845897 12.102706 1.1077551 0.048653945 -2.0560038 -6.849242 -1.3880705 4.865858 -3.511371 -2.6089802 -2.7374997 3.5041618 -12.985074 3.4019437 1.4431735 -0.81728286 5.3958435 2.1069798 -3.5938463 7.6311917 4.642863 1.4262806 11.333799 3.7764406 2.950958 8.540346 0.6302599 -1.4963698 3.5309093 -3.3248103 -3.1644123 2.626627 -10.832752 -4.4147425 -5.138445 -8.158139 -1.0296973 6.1785884 -6.6197104 3.429932 -6.450643 -1.373615 6.850794 5.1806006 -2.929394 -0.794327 -0.7863631 -0.7348703 0.6855445 4.124372 -0.8405012 2.0552843 -9.365338 -6.3842983 -0.036639646 0.24548484 -5.0145144 5.1509533 1.8908476 -2.506242 3.0191228 5.429581 4.9936123 1.8756598 -0.82427776 -5.796669 1.7343696 5.3028135 -8.415548 2.2540004 -5.8822436 -1.4445586 -3.7798429 -8.861022 3.4813106 -8.665474 -0.42206395 -1.0674943 1.9510396 0.6643876 3.5249016 2.481358 -0.824962 -0.22112104 11.162522 8.865808 -5.445829 6.50698 4.7176065 -1.5765264 -5.3864903 -6.6103077 -8.123419 -6.181742 6.641822 4.1239166 -7.0425525 1.5040185 0.06545283 5.2747116 -2.4409318 1.3471694 2.2529168 7.0144367 -2.8897965 2.5411866 -2.1940963 3.0894375 -0.29149333 1.2370155 3.129245	Didemnimide A is a member of indoles, a member of maleimides and a member of pyrroles. It has a role as a metabolite.
91825616	0.28346753 2.2280543 1.7164174 -6.1371303 1.9216833 -4.6874437 -2.9298143 6.3486114 -3.4237213 3.121973 4.984763 -9.080823 0.4944513 2.5686114 1.287983 -3.892504 0.18212372 4.265934 -9.810151 0.76556575 -5.4133086 -5.569017 -0.6572238 -11.637119 -0.6387928 6.2295146 -0.13783917 7.9438753 -5.474299 -4.3454566 0.23255539 -3.7474813 1.1979089 4.778582 4.4698763 5.246653 -3.6902876 11.35092 -2.2469926 3.7855349 -2.6881287 -7.0093293 0.27349728 -3.485099 -5.7786365 -0.42744967 1.2085978 1.2413244 0.588493 7.6579924 6.235953 2.7756195 4.6386204 4.798401 1.7610595 -4.4613795 -1.3857481 -3.1556814 0.35481548 -2.2502437 -3.546447 -8.330541 0.15212715 8.048344 5.127851 -0.52450335 -0.5761011 -0.04867448 1.6162887 -0.5534285 1.2605424 -2.4241855 -1.960674 5.071727 -2.916164 -2.0419931 -2.123132 8.862186 3.220682 2.71226 -4.1885476 -3.3224235 1.2379462 3.4731266 2.0622845 0.34597358 3.000646 1.635599 11.511342 -5.238619 0.9756489 2.7106252 3.9788754 -2.0344307 1.0752308 -1.8686379 1.1493336 0.66059595 1.6090933 6.117683 2.9189506 1.3004737 -6.113826 -0.9523347 -4.3664002 4.794574 2.2989657 0.4716208 4.7082386 5.1060534 -5.182001 4.141556 -5.4802184 -1.0574216 3.8616152 -2.9628444 -0.2591913 0.807094 4.6853642 10.339158 10.110244 3.339812 -7.8906 -2.054746 4.941008 -12.146116 5.7407727 8.821809 -0.28741235 4.3782153 8.951135 -5.125426 -4.743974 2.3174353 9.015817 0.8379173 3.4074798 1.3085921 10.522327 2.502743 -6.8127036 0.8357119 0.07355434 5.2981496 11.283432 -12.14988 -4.5436215 7.8710475 -8.508996 1.0145695 6.5931325 -1.4713644 -8.671268 2.5667455 -6.0897913 4.3948164 6.544319 7.3495193 9.832857 -2.899865 -6.729536 1.5224355 -4.66664 -7.12678 8.803164 0.49259603 7.362802 7.9578533 -3.1989186 3.545494 3.0323033 6.61135 1.6700921 -0.86256164 -1.4001671 -1.6666437 11.035311 3.2630174 -10.267902 -7.277577 2.2506711 -0.14751182 -7.057678 -0.46568772 5.855953 2.952982 -2.6966772 1.795221 3.843796 6.6230903 4.1479163 8.310957 -2.8324046 0.96743363 -3.2282665 1.2308099 1.0778188 4.43218 2.7853823 0.27335614 -5.365236 -3.940085 3.3724036 4.254813 0.07439238 -6.695345 -0.14792892 -1.2299966 1.3185978 0.784105 -3.0288732 1.6775099 4.1382732 -7.010997 0.75001025 -1.0812609 -5.8726954 1.624506 4.888149 -4.591334 -2.3760564 0.34470257 -6.076139 2.0080764 -14.3568945 0.5725631 -0.64824957 -1.1138268 -3.7811627 2.0055735 1.0266812 4.776301 -1.9714669 -3.3072886 -2.2684813 -0.26359826 7.391672 2.2019653 -1.9550948 0.38051075 -0.0028097183 -5.602369 -0.9369216 -1.822247 3.94139 2.5143573 3.8163528 -1.9532366 -4.0926256 5.163641 5.3009186 1.4686966 0.6864722 1.9888422 -0.7715173 -2.8495703 5.1347327 -7.8848534 -5.774746 -6.3264475 0.6808086 -6.1304636 -1.9274778 0.12953544 0.8310797 -0.55897105 0.53066695 -5.028277 5.328167 0.48921645 -3.096598 -3.721288 0.74041843 5.4399185 4.5850983 7.3539324 -1.4073445 -1.8941032 5.358169 -3.8455229 -6.880304 -3.850703 -4.1695557 -0.36833596 8.70469 0.48366597 1.8700836 -0.24897662 8.007804 5.5967913 4.8746114 2.2490604 5.8852406 -0.16254936 3.6224384 -6.4967985 5.3614097 -2.1214337 3.6832364 5.216817	4-hydroxy-6-(14-hydroxytetradecyl)-pyran-2-one is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 14-hydroxytetradecyl group. It is a 6-alkyl-4-hydroxy-2H-pyran-2-one and a primary alcohol.
86309142	-2.8447475 2.9601653 -0.2703224 -1.2467879 -0.4800054 -6.3426714 -8.22655 -2.7551908 -1.7446266 1.8610303 9.752987 -8.95729 1.9779282 15.345717 7.798799 1.9718903 5.7287774 1.6754713 -9.249422 7.7355747 -2.3501773 -1.3683807 0.011785358 -8.137453 -0.45771688 0.39399755 -2.747252 12.829815 -2.7478695 -0.6070101 3.8284998 -2.331647 4.2691813 4.6751657 1.1826017 2.180069 0.32075098 3.3647978 0.40218267 -3.6067595 -2.1416423 1.9073428 0.46666706 -7.4235635 5.353211 -9.400064 7.815237 -7.3846707 3.430272 5.5674777 6.179758 -4.458443 4.481777 3.3620386 -0.14271303 2.5443401 -4.7837496 -1.5345267 -4.0407505 -1.1797034 -5.5896535 -2.2789023 -6.2899427 7.4448757 2.6411757 -4.8399796 -0.31030044 -0.9632204 0.79323894 3.5673115 0.9689666 0.1976833 -0.79326224 1.3265712 -0.5398912 -3.505526 -8.706816 12.414894 8.971084 8.071708 0.6179791 -3.6261172 -0.97173387 1.5612475 1.4474972 -3.7807817 -2.2022388 -6.721494 14.750194 -3.8521283 -1.4598213 -4.980088 0.245143 -0.41551626 2.6940122 3.1746058 1.141865 1.636714 -2.1406813 -0.876014 0.9409214 -9.424265 -8.550941 -3.1628098 4.015931 4.8860326 -0.5253399 -9.941678 2.3605099 3.7816067 -4.2901316 -2.8751304 -4.5933614 -1.0691899 9.313925 -4.3208895 1.6695366 0.3839819 2.8691072 4.4784117 4.6487913 1.4494715 -3.4918256 0.12992013 10.359328 -12.207453 8.198864 4.9478483 -4.031227 4.0524697 2.7924595 1.0064673 -9.9702835 1.3830802 9.310212 6.676058 0.20379747 -0.83676046 3.9649103 7.6048203 -7.2565317 -0.3812318 -1.8501766 2.2565632 7.487595 -8.103483 -2.0688257 -0.041937232 -5.953572 4.8119345 5.1769533 -3.1091776 -13.772144 2.4772387 -2.0940828 4.072858 5.9496107 -0.20728397 3.081894 -6.959924 -5.7869306 0.9253431 -4.0804005 -2.7839243 7.7911916 -3.5042267 8.5371 6.634202 -2.751478 -3.0365438 1.2501416 2.7698953 4.9542975 -1.2133669 2.2680724 -2.6331995 2.071073 5.22128 -7.4409566 1.1626108 4.078446 1.0323393 -6.8326006 -4.830587 6.2099843 -4.0700865 -6.319815 3.99576 -0.25181815 3.5490148 3.1344714 -2.0300999 2.6704643 -0.8222512 -5.0468545 -0.34560037 3.1126294 -3.6286745 1.8090831 0.23217607 5.2678914 -5.641331 4.931471 2.9441154 1.2287171 0.64924634 -2.860276 0.41002777 2.386027 4.9647965 -3.9428525 4.4547043 1.1077348 -2.7751231 4.7654047 1.1526021 -1.2169931 3.5195153 -0.50339556 -2.0277197 7.644351 -9.504861 -5.758739 -0.71237975 -6.580135 -4.0204535 7.464787 -2.9140468 0.6320271 -4.034662 4.12095 9.267901 2.0326383 -3.7736497 -0.7818085 2.5403316 -2.4578125 2.0215526 -1.4923457 -0.80700654 0.28284445 -5.707286 -2.7649674 0.07692498 -1.5633459 -2.167451 3.9775162 0.5982426 -3.2154012 1.0514814 -0.62401026 6.7368536 6.8974495 -0.070471175 -3.715254 -0.71737784 1.7938998 -7.593586 1.7733126 -4.884023 -3.4139109 -4.087721 -6.2019787 2.3303795 -8.7508 -1.1575446 -3.4237034 0.94300485 1.727639 5.8809323 2.2460315 -6.8115587 -0.21699168 11.347922 10.941769 -6.970078 3.7384555 5.9239545 0.84693444 -2.5592918 -12.95837 -8.10564 -11.035345 6.8505964 8.032353 -5.735639 5.546956 -0.9711121 7.278433 -0.2472386 0.7765471 1.7109929 10.328157 -2.7450125 2.8307164 -4.842998 0.09473586 -3.9271808 1.7265311 6.6747537	(S)-codamine(1+) is an ammonium ion derivative resulting from the protonation of the amino group of (S)-codamine. The major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-codamine.
139600852	3.850762 13.621832 5.5452967 -18.278698 7.1443768 -20.186922 -8.471414 14.447754 -8.803683 8.528536 13.091805 -23.292376 -1.0036876 -0.57576776 -0.80076027 -10.386789 -2.685131 8.193523 -31.747116 3.8034003 -17.915064 -15.724709 -3.9768062 -34.16241 -8.50354 19.21893 2.6603403 21.547516 -14.11387 -16.03351 3.8394008 -11.692328 -0.08848828 16.965878 20.020216 15.0767355 -12.891863 35.768234 -6.5957413 16.012386 -11.420059 -19.028963 -0.31587845 -5.9978127 -22.751154 -2.8398964 -3.1877549 8.912933 -1.7708418 25.560991 19.884235 7.3833055 17.123018 12.253961 16.063515 -15.585313 2.7435179 -0.7839847 -1.196559 -6.954935 -4.2270803 -27.21877 4.2031245 29.465517 11.619354 1.454779 -1.0578009 -2.3431592 3.9555516 -5.4938264 -0.9619344 -1.5737787 -12.9345255 15.78068 -6.274846 -1.574506 -9.459371 18.11547 3.5423386 7.20687 -18.39662 -8.7299 1.5989743 14.750672 6.62661 -3.1498628 13.517815 8.191205 32.645184 -14.531326 4.2178907 10.971869 11.298278 -2.0996656 3.5337882 -3.148504 5.9953985 1.2429231 7.533332 17.427176 14.722066 9.705335 -17.366497 -3.1334145 -11.954907 12.187391 3.4214401 3.912648 8.813906 21.93584 -14.254099 12.72512 -17.414755 -5.6416807 12.670006 -8.734393 -3.0776808 10.69792 17.1901 25.938925 28.35626 11.57906 -24.509844 -3.251001 13.302755 -41.0322 22.435467 28.192453 -1.4570967 15.982068 27.173296 -11.8705 -14.80579 16.211384 24.60231 -3.0636737 10.0410795 3.612981 35.680176 3.466979 -19.988026 2.7060893 2.7882516 13.402971 36.859703 -38.198387 -14.121769 30.303549 -25.314877 5.47919 15.502942 -1.0873876 -21.036095 8.972367 -13.656074 11.217239 21.04815 27.316315 39.478893 -5.695768 -28.060436 3.8358464 -17.70517 -18.363901 22.49154 2.8976326 28.02486 22.900826 -13.637556 16.080854 12.206257 23.948036 1.9937384 -1.6939905 -6.739439 -3.63595 37.600143 17.561466 -32.66034 -32.65635 1.4182441 4.3624263 -16.780907 3.5997095 18.219769 9.363179 -4.4199557 -1.2139573 13.205083 20.268131 11.343786 28.215565 -7.703813 -0.39441377 -2.2871628 4.9264107 0.6016642 16.395807 12.677209 2.981783 -14.989586 -6.0428305 10.151848 13.792587 6.5077176 -18.161394 -0.9378444 0.66058576 1.8571293 5.5629926 -7.6372523 -2.2193294 9.044781 -20.489014 -2.046187 4.5404005 -19.012482 -0.9738902 20.602726 -13.397806 -7.5877686 7.634279 -13.688149 12.306812 -43.39295 0.80954427 -11.972174 0.53727025 -13.11481 17.964705 -0.266851 9.008561 -11.225393 -10.666886 0.61137164 0.23025912 27.92999 2.847491 -14.284262 1.352538 -2.0450683 -10.216916 7.5432563 -7.2749586 13.320002 7.6488857 7.3248982 -10.133669 -11.06396 16.863773 13.6835985 2.035839 -2.0194147 7.8520007 3.5064392 -4.009687 13.953388 -24.18548 -18.286526 -10.080545 1.1422312 -15.698513 -2.5907056 -8.674746 11.25437 -3.20448 3.4129386 -12.134364 20.654186 -6.740201 -10.620056 -8.611397 1.3560219 6.5721207 13.683244 27.640816 -9.0288515 -10.510847 19.363134 -5.4590077 -12.285724 -8.088089 -7.500936 -1.9534909 26.930775 3.769974 2.0720267 -1.6501373 21.662882 13.4457245 20.115103 4.0622044 24.156069 -3.4385407 10.170018 -24.349895 10.744211 -1.7737004 13.069902 15.027825	1-O-{4-O-[3-(4-methylphenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-[3-(4-methylphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
134445	-2.146046 2.9343731 -2.093651 -2.7644868 2.667549 -6.2193394 -5.2501397 2.0701115 -3.398294 0.06355698 4.469101 -5.0602045 1.3159142 5.9308176 4.090886 -0.1880017 1.7979196 0.9654753 -7.6393337 3.3834689 -3.6113234 -3.2396374 1.4499091 -5.6098266 2.444629 -0.37272444 -1.4482626 4.8308496 -1.6078365 -2.0793774 -1.6170335 -1.3268434 3.8110185 2.654505 -1.1614913 3.9014647 1.3627081 0.5732244 0.3739217 -1.1247014 -2.1349378 0.84256446 2.1044633 -4.5767503 -0.37950495 -2.291028 6.8287644 -3.526717 -0.14858261 4.0674334 4.6389947 1.0790125 3.0206738 2.3793027 -2.034803 1.745497 -5.0906234 -4.1081576 -3.5263472 -0.022727627 -2.3048797 0.062098883 -0.59908175 0.5519345 -0.74033344 0.9889793 -0.2624202 0.9404808 -2.988734 3.87405 2.1243176 2.5876417 0.8341233 0.5932945 -1.6878895 -2.601304 -3.3176582 5.9794755 6.403103 5.2182984 2.6310234 -3.0187097 0.25654 -1.3772602 -0.91206753 -1.1725544 0.78428817 -1.8015561 6.829553 -1.8847576 -0.4522801 -6.691652 -0.7929779 0.72337306 1.2078549 1.0451089 -0.91549784 0.889471 -6.471051 0.56601256 -0.82709837 -3.6883678 -5.4195075 -2.3451753 4.6643724 1.2035632 -1.1399407 -2.999211 1.5471542 -0.159949 -2.9945285 -4.042047 -2.071834 -2.048879 5.2910104 -3.7128665 3.435828 -0.12361979 0.15608859 4.3698816 1.3446642 -1.5068139 -4.1037035 -1.4724122 6.387547 -3.5061693 1.9566098 4.7492275 -0.51944584 0.10037941 2.4834974 0.44395214 -5.754264 0.13011067 5.6083064 4.0504513 -2.1056392 -3.5594528 1.7002578 3.2648075 -0.9103327 -0.307366 -0.57456505 2.4041898 7.499303 -6.0926895 -1.4521723 0.6107135 -5.402518 1.0611863 7.896763 -4.143413 -9.12757 1.8146522 -1.7176836 0.9967233 3.7707121 -0.38349113 -1.7884687 -6.374784 0.20575558 -1.066976 -2.354777 -1.9469047 4.9091196 -2.1905293 8.967118 2.689023 -2.0070977 -3.7278905 -1.0815539 0.04155177 5.7444897 -1.7080433 2.8739898 -3.1745248 2.9872544 -1.9391315 -4.1508427 1.7813996 5.4210124 -0.40695423 -5.917263 -2.3543582 3.7369432 0.17753005 -5.774205 1.8597549 -2.00002 0.8914645 6.1805954 -1.5596945 -0.2544401 -0.97074497 -6.0742526 -2.0095263 3.53372 -1.8728079 -1.6277032 -1.6885476 2.4192917 -8.666709 2.1926372 1.1016561 0.6447165 0.2574619 -1.1901149 -1.5946904 5.348305 1.1031983 -1.8779213 6.5220194 1.7244596 0.85789263 3.8422954 0.9154721 -1.9300189 1.767795 -1.2783288 -3.1753433 2.3998024 -7.916133 -5.1058145 -2.7546763 -4.6273456 0.40324593 5.256617 -3.6785128 1.1296552 -3.4486458 2.9470563 7.5348787 2.6772904 -1.4667366 -3.030781 0.1454451 -2.0463445 1.0871037 0.45729554 -0.4533746 -0.31894234 -4.532923 -2.5936055 1.5001978 -0.65997064 -2.7101653 3.2907374 -0.39626253 -3.4417317 1.6363635 0.6993238 5.083133 2.161723 -0.7109137 -3.259584 -1.3556045 3.0000021 -2.561565 0.17176586 -5.3655095 -0.6978159 -2.0757387 -4.8781576 3.8982515 -6.4447165 -1.8478035 -1.2750804 0.8521509 0.40481308 3.9932854 2.1061697 -1.8402727 -0.19561736 7.7406044 8.107492 -3.6684086 2.9219549 4.756537 0.073118545 -0.058808178 -6.072986 -6.552761 -3.2108984 5.876455 2.4694955 -2.0104594 3.6790411 -0.8306259 4.394914 0.07872698 0.6453052 2.0736256 4.0163283 -2.5161316 2.2595882 -2.441929 2.621554 -0.2602215 0.7152705 2.6593769	2-chloro-1,1'-biphenyl-4,4'-diol is a member of the class of hydroxybiphenyls that is biphenyl-4,4'-diol in which the hydrogen at position 2 has been replaced by a chlorine. It is a member of monochlorobenzenes and a member of hydroxybiphenyls. It derives from a biphenyl-4,4'-diol.
61055	2.8367414 2.9791255 -0.6723678 -1.3240459 2.2606509 -0.1569609 -5.541324 2.9154718 -2.718962 1.6983836 2.4977505 -2.871471 -3.529898 2.7466183 -2.3106563 -0.21107998 2.864949 1.2310511 -1.5772402 2.0687723 -2.9732904 0.683979 -5.466722 -3.9315393 -0.30905855 0.7285809 -0.4619968 4.4639826 -1.8826449 -0.97142506 1.9477584 -0.41062656 -0.0063139684 2.8997567 2.366994 -0.46710026 0.06642327 3.8137057 -1.9284081 -1.6307819 -2.66709 -2.8908162 2.4627979 1.1381439 -2.355637 -0.14638302 1.179409 -2.0558784 0.2610887 0.36607412 0.6019092 -0.26307538 1.5537536 -0.48709065 -2.5314405 0.14437261 0.78610027 0.3761835 -1.7959214 -2.0095613 1.6510019 -1.8105416 0.88958144 4.260318 0.67379975 0.44339666 -0.17386721 -0.12458514 0.9534134 0.19617105 -0.48742092 -0.97029185 -0.9198476 -0.19938332 -0.28590414 -0.47246224 1.345251 6.5256505 3.084281 2.483201 -3.8607984 -2.5353065 -0.18745467 3.375489 1.9253081 -3.1640778 1.161564 0.72297996 6.902131 -2.3668375 -1.1129135 0.268784 -1.8296084 -0.8504238 -4.0541215 1.1093932 -3.4112165 -0.8741666 -0.039959908 3.3335226 0.74798197 -1.2101886 -2.3788357 -1.1933446 0.47410214 2.0282338 0.8377304 -0.5548378 0.54799277 2.7903948 -1.8375262 0.5541098 -1.2984096 -0.04954315 4.906403 -3.338335 -2.0553646 0.65891266 1.9968309 3.2709596 0.5629281 1.260878 -3.173298 1.7154666 0.9286091 -4.3547754 4.0987854 3.280123 0.7761324 2.5773866 1.5654919 -1.2172834 -3.9680204 4.557443 3.329837 -0.019324109 1.6195228 0.9896076 2.7663777 1.4565593 -0.56846064 0.40734068 2.7315164 2.5408957 1.7586057 -1.0715239 -3.5521736 6.426195 -3.7579114 0.2586815 1.426779 0.23808977 1.6672611 -0.16047776 -2.0214458 1.1027824 1.8263804 2.2293677 4.208064 -0.30161893 -2.7704911 -1.544096 -5.2259083 -2.231084 -0.018444091 -2.292777 4.605752 2.357787 -0.2543596 0.61006093 -0.21593653 0.036904994 1.6334066 -2.1376698 -0.1795649 -0.53984773 1.2685307 1.8064339 -4.5903807 -1.9483159 1.5672066 0.93729985 -1.3529775 0.21799397 3.0576518 1.9989946 1.5546979 -0.04900031 0.39696237 1.9099702 4.543319 0.36785072 0.5775098 0.18097076 -2.312268 0.84798914 -1.0390735 1.0026492 1.5590161 1.3010622 0.3439222 -0.53534806 0.6302211 1.5436679 1.6873869 1.2211558 1.0304334 -0.2354048 -1.4530996 1.9624195 0.22987542 -1.0845449 0.16592944 -1.327739 1.7201165 -0.9730153 0.13936141 -4.6268835 -2.8684251 0.72719634 2.3601332 -1.4334612 -1.7768555 -1.9482045 -2.8162975 -1.6813631 -1.5565381 -1.2885228 -0.94409144 0.7586176 -2.0554101 -1.4947255 0.1867808 0.8979742 1.0157868 2.1620102 1.3172735 2.0259616 -0.4723754 -0.13374072 0.9919502 -3.5102859 -3.1027026 0.9543843 -0.14696914 -1.0667034 1.7894 0.598366 -3.2207403 0.87491906 4.605865 0.77347624 3.6312037 0.21543819 -1.0872809 0.30146122 2.0675688 -4.4046044 -1.2349272 -3.4963315 -0.38076973 -1.0396504 -1.3049845 1.3631742 0.28004676 -1.5572898 -1.2814658 -1.1244435 2.5101602 2.2550519 -2.4346998 0.27917054 0.1658157 -0.2165764 4.7617807 -0.5104782 -2.4450731 -1.9697862 -4.0428853 -0.59963566 -3.7145736 -1.8271416 -1.8046635 -0.20381856 2.4064832 -2.250153 -0.0886767 -1.0326651 0.7940622 -0.19735703 1.6243789 -1.46858 4.662045 -1.0800337 1.3536597 -5.2546635 -0.22070348 -0.25447106 -1.2917882 2.54216	3-morpholinopropylamine is a member of the class of morpholines that is morpholine substituted by a 3-aminopropyl group a the N atom. It is a member of morpholines and a primary amino compound. It derives from a morpholine.
5283048	4.298751 8.4093075 -1.6939471 -3.856668 0.7644099 -7.408093 -5.612598 4.2392874 -3.7465682 4.917695 3.8199308 -6.323551 -1.5528183 3.3878064 -0.039544895 -2.2646732 3.7880528 3.099557 -11.867765 3.3143256 -4.7643595 -7.0444407 -3.9300466 -8.802849 -5.8178396 7.652859 2.4020572 10.209028 -2.8114583 -5.9771547 0.68593585 -4.911969 -0.5117412 7.8785005 11.243438 3.350039 -2.5704954 10.293144 -3.1915803 2.046357 -2.3966181 -3.866005 3.300523 0.508381 -9.932679 -2.274992 -1.6545393 2.7161252 -0.08365397 6.073219 5.3899894 0.94713736 7.546271 4.182552 3.8198447 -3.4831517 0.52324104 0.6205612 -0.025215521 -3.9991643 2.9344509 -9.763705 0.96897465 12.425909 2.0569725 -3.2583976 2.0025227 0.92934555 3.5228932 -6.3892484 0.91763246 1.8777256 -4.529415 3.3278081 1.2339919 0.7334747 -4.339203 7.0272813 1.5693064 1.3236548 -6.561009 -2.4925199 2.8841472 7.81828 1.7631202 -3.5576653 2.271501 -0.44883963 9.991322 -6.133072 2.3085938 4.20827 5.2090526 -1.9806147 -1.8847643 1.1422648 -1.0796272 -1.6200807 1.3827014 0.85487884 4.342276 0.4368661 -6.623925 -3.234612 -0.77664214 6.5476384 -2.1520667 1.1308472 1.3965639 7.809291 -5.1775928 1.4183635 -5.617225 -2.3377132 3.3189237 -2.672357 -3.6638527 4.776543 6.8565273 7.9554195 8.523446 3.3940725 -4.8220844 0.4693209 5.841299 -14.54931 9.139855 9.123657 -5.1484637 5.848466 7.7786126 -2.9886305 -5.507311 3.8617148 9.503066 -2.761784 4.180146 4.01135 10.902239 2.4606502 -1.4914944 -0.17951396 2.144119 7.059602 8.233379 -9.320167 -4.439916 9.584359 -8.034204 1.4538559 1.7968667 -1.066004 -8.545868 2.5223851 -2.499431 1.2343581 5.62106 10.118727 12.276493 -2.9845786 -12.608839 2.3609347 -3.315491 -6.217806 3.3185692 -0.36475876 8.6678705 8.161788 -5.7950244 4.513402 0.15241745 7.77992 -0.31719396 0.7492577 -2.2877374 0.23499745 10.115343 6.5451117 -6.27708 -5.7617645 0.53819025 1.5084867 -8.248829 0.6658019 7.0859866 3.5465007 -2.91239 -3.4596121 5.925071 7.45331 5.1870217 9.020267 -1.8471737 -1.55001 0.7214972 5.0958014 4.166608 4.9350705 5.8228664 2.2538755 -1.49971 0.22959171 1.9174606 4.021142 3.638288 -4.677307 0.753079 -4.267769 1.2645353 -0.6210215 0.3736848 -0.2070142 2.6516075 -10.263351 1.5171356 0.19085589 -2.9004927 -4.969466 4.505116 -4.9734793 -0.61966825 2.2405388 -3.239002 5.3382406 -12.976803 -0.21268092 -8.489715 0.94034654 -4.329938 6.379878 2.5005145 -0.6709548 -0.1249189 -2.0401998 1.7306472 -0.14104503 10.082503 0.62666625 -6.5135536 -4.719947 -1.5569192 -3.7328432 -0.7501026 -1.9622828 3.828086 1.5058898 0.49825177 -2.3584163 -4.9058537 1.7211326 8.905351 1.5691065 -2.4222445 3.737849 3.7584162 -1.3371315 8.722252 -5.7684836 -9.518336 -4.187575 1.0848341 -4.364406 -1.985756 -3.093802 1.902672 0.2092263 3.9547358 -6.5012865 7.503357 -2.4889328 -4.988819 -1.177866 1.4422005 0.67818445 4.5764294 9.185114 -1.6396614 -3.0890636 2.5630965 -4.1394615 -6.083639 0.44708344 -0.48456222 0.70352316 5.751241 -0.18476772 -4.83579 -2.3867426 8.12801 3.7865412 5.1994934 -0.020443425 9.801378 -1.9311554 1.8442125 -8.518203 4.1805477 -1.4734474 4.1441755 4.863952	Prostaglandin H1 is a member of the class of prostaglandins H that is prostaglandin H2 lacking the double bond at position 5. It has a role as a human xenobiotic metabolite. It is a prostaglandins H, an oxylipin, a bridged compound, an olefinic compound, an organic peroxide and a secondary alcohol. It is a conjugate acid of a prostaglandin H1(1-).
11966242	0.6295503 1.4998045 -1.2772826 0.6479815 -1.919412 0.54666954 -0.15286228 0.24482682 -0.95009583 1.415529 0.81308645 -0.11632895 1.3456184 0.29583928 1.7081225 -0.53399515 0.2656959 -0.4589514 -0.67988586 1.7092549 -2.3006127 -0.6986089 -1.2751642 -0.77378863 -1.4218076 0.92429376 -0.87749463 1.2133989 0.27258432 -2.0297568 -0.9419794 -0.18721674 0.9911885 1.3383414 1.1147122 -0.6522759 1.0493932 -0.18931979 1.1699429 -0.2848327 -1.1372058 0.30132028 2.6123111 -0.6071356 -0.28723904 -0.6067706 1.9380482 -1.7195424 -1.6724174 -0.34256834 2.3560545 -0.9484021 0.6694624 -0.19882022 0.4698462 1.1112161 -0.6443436 -1.170502 -0.7385903 0.21373655 0.7125082 -0.22269052 -0.56208855 1.4090843 -0.8457342 1.1334394 -0.4329977 0.33944482 -0.16070646 -0.25411746 -0.97256833 1.8484881 -0.59738004 -0.63478136 -0.17720056 0.22583026 -0.21050592 1.285115 0.24191776 0.8674798 -0.14914995 -0.2646725 1.2577544 1.3668573 0.112220205 -1.3179841 0.37253028 -2.019736 2.0951333 -1.1931164 0.42026907 -2.0188754 0.11302255 0.0037303045 -0.24097717 0.62474334 0.23759876 -1.1812499 -1.8843385 -0.3197376 -0.019558042 -0.99418586 -0.4813393 -0.032835364 1.8673251 -0.6316682 0.558336 -1.098938 -1.1005985 1.2809654 -0.014539521 0.10001545 -0.30611435 0.072221085 0.43266624 0.5141028 0.79745245 -0.35641384 1.1491605 0.7434442 -1.2497103 -0.44369748 -0.9019864 0.46434578 0.4222647 -1.2791742 0.831278 0.90033865 0.527653 0.5152433 1.6638633 -0.3082383 -1.9448156 0.036577776 1.1795781 0.21447203 0.58437 -0.58798224 0.2579807 0.2940537 0.74054 1.5889622 0.5249302 0.91991025 1.4713415 -0.8145088 -1.2021377 0.9914853 0.002300486 0.48688555 1.0940925 -1.3362414 -1.2015889 0.555943 -1.0176578 0.38530356 0.5325093 0.98563176 -0.6831618 -1.540886 0.40766546 -0.4717353 -1.0224881 0.9545108 0.09566218 -1.8123808 2.0603967 1.0367312 -1.2387763 0.17148277 -1.0130639 -0.8599906 0.4816781 0.5300078 1.0766207 -0.59946585 -0.40570137 -0.3459113 -0.074616045 0.44885427 0.6666504 0.47681528 -0.7985616 -0.68671453 0.2569421 0.17462152 -2.227842 1.1730406 -0.63144726 0.17110875 1.6470838 0.8148644 0.052243747 -0.7404368 0.36486524 -0.07098425 1.3642248 -0.06861263 0.825597 0.38036457 1.2764865 -1.5341789 1.2071767 0.8735794 0.45651934 0.16485043 0.0684544 -1.2983439 0.13896891 1.5100584 0.293662 1.4617538 1.2343272 0.16123618 2.0393674 0.4813882 -1.4408025 1.2534797 0.44679755 0.39126545 2.671855 -2.6738832 0.19175708 -1.2396159 -1.6448553 0.005669996 -0.19240987 -0.76266634 0.39083278 0.2879851 1.1019787 2.509974 1.4135594 -0.59409106 0.40352684 0.10411901 -1.3683835 1.1193802 0.91859156 -0.34494966 -0.052395053 -2.8577428 -1.4336926 0.76763177 -2.1991742 -1.0332235 0.75570434 -0.68950737 -2.413771 -1.4386069 0.43924803 0.652018 2.8696208 1.1914152 0.4770277 1.307827 0.77480245 -0.7457678 -0.31469458 -1.4064785 -1.6944625 0.8563702 -2.5531883 0.37318256 -1.4595393 -1.551189 -0.13228314 -1.3271548 1.1502748 0.6149823 -0.90768075 0.5987892 -0.5940782 0.829303 1.2462312 -2.5169976 0.9397175 1.5145041 -0.052371785 -1.2867122 -0.20419143 -1.1132046 -1.0552286 1.7215075 1.60258 -1.4622967 -1.3729961 0.8442544 -0.53418916 0.4796 -0.1398335 -0.1654028 0.91254985 -0.54552484 0.8973925 -0.47439307 1.2355616 -0.5008385 -0.9930725 0.14522336	3H-arsole is that one of the three tautomers of arsole that has the double bonds at positions 1 and 4. It is a tautomer of a 2H-arsole and a 1H-arsole.
146026605	0.8165399 16.841936 -10.213791 -1.7975656 -4.2156134 -10.731861 -14.676111 5.2511473 2.387078 7.3227525 7.44689 -8.197268 1.5951706 24.161777 5.319662 -5.21954 11.114571 1.9430723 -20.138113 9.949264 -4.6872425 -9.143158 -9.007365 -5.3435493 -5.745475 0.3110671 2.2077694 18.006105 0.7158818 -7.3598976 4.408659 -6.6413093 4.726103 8.485786 9.198998 5.0176597 6.4570055 4.8837175 -4.7432156 -5.187855 -4.6599836 6.0109434 9.175626 -9.100851 0.32209265 -13.859292 7.1978354 -8.295566 -0.30279136 7.035536 14.291404 -3.5655086 9.375422 4.3211875 0.8377062 2.1620069 -7.148057 -6.4517784 -4.252554 2.1672387 0.863832 -0.98510635 -9.962748 6.56626 -1.0840755 2.4504237 3.6605973 10.648495 0.3071934 -0.46172044 1.54801 3.1829696 -1.9598317 -0.14329812 3.6274557 -5.881903 -13.259594 19.02787 15.01663 15.612555 0.70710254 -3.629909 8.156855 5.1899567 -0.8756811 -7.242641 2.687175 -8.59745 18.417822 -10.492463 -0.45809793 -4.0728226 -1.0274105 0.57707644 -5.9148164 2.1515152 2.1422741 4.021309 -7.5412703 -3.266304 -1.4485662 -14.392416 -14.88452 -1.5165559 10.753881 4.627198 -0.3159207 -10.014442 0.48103377 -1.1669039 -5.791378 -3.814236 -3.058232 -6.6155033 13.512632 -6.3308516 1.3529118 0.24594818 6.9671516 11.149596 7.2645197 -0.6454639 -8.094367 -6.099226 15.710764 -19.804592 15.883602 5.9466715 -3.3194659 8.249024 9.955177 2.700983 -14.556843 3.5645638 20.929976 9.023653 3.2061706 -1.4079517 3.9819033 16.912786 -3.5376976 -3.007739 -2.2771175 7.12963 13.47969 -8.855854 -4.106948 3.8754673 -11.839136 -0.53308505 10.848669 -9.182848 -25.223343 5.163174 0.16713707 -4.7366223 11.690342 0.48704726 0.59113854 -12.940954 -7.6487393 4.473361 -8.1427965 -5.7921915 5.5652776 -0.830994 19.157864 8.555286 -10.3608 -9.035001 -2.5009494 3.1503901 11.806099 -2.3748686 -1.000957 -4.8823557 4.3631945 5.8915405 -2.2500489 8.888409 5.079455 2.7361548 -14.912082 -7.528737 2.451655 -4.672688 -10.726711 5.0991564 2.4168103 0.04025682 5.2060757 1.585561 0.24476522 1.2514976 -6.238325 -1.9189502 7.216386 -4.065253 2.2939897 5.6534815 3.2453814 -16.571795 0.76507497 10.192607 5.156049 4.399263 -0.03753733 -10.155389 10.295695 4.425194 1.5017464 8.969413 4.428848 -5.583769 1.4418594 3.702703 0.4654699 0.40829942 -0.8667807 -7.008691 3.8606815 -17.070864 -8.631375 1.6476195 -9.908453 -7.5943074 5.794805 -5.648575 2.849247 -4.7192984 8.693784 11.998714 14.309692 -3.965094 -1.2752222 -1.5482376 -0.23547298 0.08706859 -2.5070412 -7.9416103 -7.39686 -15.679069 -12.858666 0.07632606 0.257342 -5.140502 5.481012 0.28664297 -7.167513 -5.8669825 6.0169787 15.3093405 1.4778442 3.502964 -1.4018385 0.33989793 11.056069 -10.257074 -1.8175204 -4.8390784 -4.5226703 -4.311281 -7.5679655 -0.24666774 -16.443373 -3.3690484 0.6851865 0.085734084 0.88152766 8.87365 2.955517 -5.3245034 -0.18619263 13.500638 13.266373 -5.9000483 8.07585 9.709858 2.4637814 -3.4223468 -22.545448 -9.31608 -7.2700872 16.162851 10.754822 -9.411102 -6.5708427 -1.5658934 14.641854 4.613072 -4.296824 1.7652608 18.62063 -2.1265917 3.5442533 -13.556256 9.879109 -7.150524 -2.9731643 13.4599905	Rac-GR24 is a racemate comprising equimolar amounts of (+)-GR24 and (-)-GR24. It has been found to inhibit lateral shoot branching (see Nature 2008, v455, 189), stimulate germination of Striga (witchweeds), and aid in the symbiosis of over 80% of terrestrial plants with fungi at arbuscular mycorrihizae in roots. It contains a (+)-GR24 and a (-)-GR24.
20493	-0.11158251 1.1360165 -0.3002922 -1.9294024 -2.0923562 -3.1242921 -0.4093487 0.70051163 -1.6845468 1.0797236 2.0768645 -3.1051738 0.9192911 -0.7579891 -0.6866398 -1.3662449 0.0167391 -0.7634887 -3.3355656 1.379205 -2.044224 -2.5599384 -0.48440224 -2.9061747 -1.2428088 -0.13258293 0.9401281 2.4098022 -1.4597703 -2.7050903 -0.38434932 -2.1379898 -0.586482 2.5043526 1.6551293 2.1179771 -0.7949387 2.4579535 0.8356418 3.1634889 -1.0571543 0.7850412 -0.27924615 -0.97697914 -2.3815167 0.14123297 -0.015975505 0.79321057 -0.70103866 2.657374 2.4200957 0.73884517 0.20803976 2.232927 1.7643745 0.24593036 0.5336355 0.06596234 -0.46667042 -1.0793726 -0.52136266 -2.3576035 1.4602858 3.4581442 -2.0254562 1.8786044 2.270049 0.1895518 0.7892952 0.8326468 0.89554286 1.8714974 -2.9662745 -0.41435742 -1.1250803 -1.0572888 -2.1503186 0.47660637 0.4115769 1.5125742 -2.23447 -0.68082035 -0.8789713 2.5947113 1.8105745 -2.2325475 -0.49925122 0.7482099 2.5854301 0.45375174 -0.16417012 0.38769212 -0.25519118 2.0785477 -0.6855035 1.7380322 0.8974732 -0.15064806 -1.072403 -0.8077393 1.3393469 -0.38407347 -1.8362477 -1.5519501 -1.5434846 -0.3706231 -1.754027 0.18244258 -1.0252348 1.6638432 -0.631091 -1.8378665 -2.9060414 -0.4122365 -0.08092406 -0.31157103 0.7240451 2.8281267 1.1115235 2.2250736 0.75636 0.6321713 -0.93328094 -0.6769087 0.6602355 -1.9870734 3.7204447 3.3356428 -0.20015338 0.5641986 3.2597802 0.58323807 -3.6659675 2.5501711 2.4593508 0.061331525 -0.18219595 0.7715212 5.638396 0.59930515 -1.5074956 -0.2688211 -1.3313987 1.8696711 3.3694718 -4.882314 -1.0250814 1.3167475 -0.5175581 0.92178744 -1.0339937 -0.6601555 -3.421133 0.8661227 1.436169 -0.46863368 2.7990208 1.678004 2.7682867 -0.8116051 -3.759833 0.6257944 -0.6268015 -2.6201878 -0.10798211 -1.7906787 3.7219002 2.6189797 -3.1387715 0.42498654 0.057987645 3.220118 0.76298064 1.6613135 -1.2907254 -0.8677827 4.5205193 4.1124806 -2.485851 -4.043163 1.4431833 -0.7014467 -3.3135474 1.3804436 1.7218874 0.7223221 -2.6205683 0.9641681 1.1194984 1.3125488 2.3150573 3.0884285 1.4755368 -1.2121917 0.2802223 -0.33209306 2.5219548 1.2190179 0.30616528 -0.34159735 -2.0390966 -0.3151235 0.76798755 2.5788517 -1.0086715 -0.64542234 1.5392377 0.4859572 1.6986014 1.82661 0.35045522 -0.39062196 0.82666564 -0.6118264 2.1910262 0.7225219 -2.254445 -1.3011359 1.9507419 0.021209396 -0.8679822 2.1070282 -2.6267078 1.9130903 -4.186255 1.1010853 -1.2913488 2.1291027 -2.1606963 1.7792318 0.81475085 1.6417077 -2.0587475 -1.6855254 1.5384604 0.92622936 1.258823 -0.81034464 -1.8621205 -0.79178977 -0.2750537 1.4369847 0.84094065 -0.3814545 0.36346614 -1.5796019 0.13706185 -0.31365678 -2.5410392 -0.33256334 2.1761906 0.827622 -0.9456593 0.7796091 -0.7479373 -0.7480724 1.2708521 -0.17451762 0.074557126 -0.045866013 0.59189874 -2.0641365 -0.5614972 -1.1734183 0.174959 1.147363 1.4616352 0.050490633 2.2272944 -1.5818725 -0.044783458 -1.1298431 1.0975986 1.7070787 1.7017062 -0.096359834 -0.96558374 -0.49114504 0.38128912 -0.52738553 -2.8069613 0.8343784 0.6468457 0.80417 2.219734 -0.15261507 0.8366149 -0.022302523 1.4277016 0.4508934 4.2296968 -0.45893914 1.7149603 -2.5308032 -1.0443064 -3.0593648 -0.414417 -0.34068945 1.5702397 1.596547	2-ethylacetoacetic acid is a 3-oxo monocarboxylic acid that is butyric acid substituted at positions 2 and 3 by ethyl and oxo groups respectively.
86290132	1.5427417 2.4329863 1.0726168 -6.099838 -0.14945222 -4.308374 -1.4641881 4.6457996 -3.739436 2.2741613 3.237961 -6.9471235 0.09354126 -2.3726382 -2.2641203 -3.5980747 -2.1015558 2.7738044 -6.456667 -0.32158574 -5.543362 -4.0320735 -1.3136355 -10.140146 -1.9613419 6.1567607 1.2161621 6.496319 -4.04249 -4.448621 -0.025460333 -4.8338466 -0.58525383 4.983344 5.0927863 4.480596 -4.033647 10.319053 -2.5740685 6.8903017 -2.4481905 -6.9307275 -0.18951635 -1.4438558 -7.672222 0.06101404 -1.9413458 2.1892815 -0.9093855 5.0442786 5.845274 2.459631 4.5747685 4.7910047 3.82722 -4.498215 2.548785 -1.3185767 0.555761 -2.2603948 -1.3310859 -8.399812 1.1314161 8.841136 3.9693036 0.22755805 0.6199451 -0.72398937 2.1113455 -1.8602531 0.45852116 0.27311313 -4.1039033 3.470681 -3.004562 -0.458721 -0.91665006 3.538525 0.7329742 1.7687994 -5.396043 -2.4896464 -0.13565916 4.426753 2.0680695 -1.4088936 2.3093557 3.3924212 8.109261 -3.4668543 0.5768725 4.75784 3.3193598 -0.70049816 -0.01908587 0.30476153 0.72222257 -0.012657277 2.4963841 5.445631 4.3969393 2.5507529 -4.093543 -1.7177064 -6.4952617 3.3857641 0.16637622 1.3639295 2.5158417 6.0962405 -3.6779592 3.2758045 -6.2388134 -0.62653065 1.1903286 -1.1171066 -0.14915949 2.2674797 4.061658 7.149233 8.348108 2.7075403 -5.775768 -0.3369882 1.3380505 -9.602333 5.039634 8.048588 0.25040275 3.0214832 9.007492 -5.478901 -3.3038294 2.1347451 4.4468684 -1.9733107 3.1057081 1.957071 11.071487 -1.5332053 -5.1974735 0.8897089 -0.12972727 4.933099 8.120579 -11.413255 -3.4075673 7.344842 -5.1575975 1.2325017 2.0310874 -0.6397131 -6.222487 2.2324083 -3.3126962 2.240773 5.0383525 7.4498706 9.6713705 -0.14619446 -7.62804 2.221867 -3.5094464 -6.4568434 4.923073 -0.3210309 4.229605 6.5294104 -3.0451245 5.3041844 1.8563086 6.3442965 -1.0020889 0.5065769 -1.9211779 -1.4427879 9.524245 4.321852 -8.691855 -10.736044 2.1635408 0.65876937 -3.9709883 1.5452019 5.316829 3.235149 -2.4596155 1.5366999 4.125187 7.938628 3.0221286 10.024803 -2.6555614 -0.85015607 -1.8133087 1.1058335 0.9639391 5.619085 3.6531932 0.36185366 -5.935852 -0.2456334 3.0219371 3.8552763 1.0255861 -6.363397 1.2052006 0.5383072 0.87325215 0.8221891 -2.355804 -0.9886422 2.691844 -6.377178 0.7219708 -1.3937751 -6.250849 -1.3620319 6.148077 -2.2183483 -2.230864 3.6396601 -3.8231413 3.8326063 -13.709118 0.970271 -2.7090986 0.93372583 -5.7777305 5.6921225 -0.29200044 1.8357694 -4.9874783 -3.5170798 1.8436303 -0.34790608 8.342555 -0.028464511 -2.3685713 0.97750926 -0.52140045 -1.7921041 2.0073557 -2.1161907 3.7647269 1.8841817 1.2007761 -1.2420006 -3.4321883 4.3161573 5.3872705 -0.51161957 -1.3648171 2.6712492 0.23182257 -1.9824729 5.168389 -5.350324 -4.4768867 -2.878932 1.6745439 -4.635418 0.2175606 -2.577886 3.541031 1.1394517 0.9682473 -5.100728 5.8654943 -2.9568589 -3.9727695 -2.5191004 1.994872 2.957469 1.8699092 7.386048 -1.6332306 -2.9309144 3.3947854 -3.8524356 -4.9375806 -0.7396984 -2.2409334 -2.2686486 6.9111423 2.2582748 0.34045246 0.08421624 4.931902 3.5687354 7.6755075 2.432878 4.7800946 -1.2738087 1.1415542 -6.7914233 3.5455334 -0.15868759 4.3050838 4.111557	15-hydroxypalmitate is a hydroxy fatty acid anion that is the conjugate base of 15-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 15-hydroxypalmitic acid.
53477895	2.735122 14.17413 7.485631 -12.37746 4.081 -24.12686 -4.16394 7.797536 0.11368042 8.152214 9.208127 -16.27682 -5.9781985 1.6914638 2.2839496 -8.4297905 2.1997788 2.0459657 -35.01496 8.368752 -13.535588 -17.80106 -8.305833 -23.95583 -12.500649 14.424503 3.5400157 16.768723 -7.830882 -13.023192 4.1737986 -9.225298 0.66040754 16.34704 25.501781 9.432788 -11.447832 28.488798 -2.261606 11.028388 -12.756307 -12.800172 -2.7542267 -1.7067308 -17.244215 0.32458586 -4.8596992 10.998859 -2.0773373 27.469202 16.387321 4.5292053 17.204788 8.455045 19.465727 -10.314677 -0.12581202 6.5803747 -1.5629406 -7.368644 -0.031589 -23.238821 3.4074805 23.44215 5.2190747 0.04294475 2.3494697 0.69530445 3.4487991 -10.694496 0.24053013 1.1191742 -13.955868 12.434591 -3.2030585 -3.529633 -15.016369 18.367893 0.17179677 4.4823217 -17.480051 -8.292802 -2.1926835 13.991558 7.3873534 -2.3347065 12.565583 6.6041803 24.887127 -12.607647 4.008649 8.570546 8.066884 -0.8795837 0.8730889 -5.22932 8.103479 3.5059948 7.495778 9.48451 15.976725 7.0341277 -18.328094 -1.4329782 -4.495184 11.532989 1.6992493 5.5521774 6.9483933 16.790363 -13.716654 12.533703 -8.720585 -5.598162 14.210695 -9.397557 -8.626794 10.82972 18.206406 21.323145 26.54974 8.833955 -19.935408 -2.988399 11.974491 -39.190567 23.499971 23.546186 -9.105243 16.224224 17.284964 -7.3435955 -14.539398 18.685339 28.173656 -1.2795765 11.265741 0.8513912 31.877954 9.393692 -16.829777 2.2100296 5.8094964 11.165156 35.05983 -28.971798 -14.594699 29.32068 -23.538336 3.755847 12.907093 2.4746685 -17.699408 8.164193 -9.253697 10.578438 22.525358 24.273453 38.24123 -5.239341 -29.56905 5.172099 -14.688065 -12.636006 17.76435 0.728809 32.331577 19.221966 -14.416807 11.27405 11.785599 23.806103 3.569352 -2.133887 -6.991689 0.25565952 31.709408 17.94385 -21.97441 -22.470148 -7.366212 4.800261 -16.170824 3.0352519 13.039188 4.485479 0.35197857 -7.096081 11.061899 13.330344 9.253406 24.095816 -3.2155137 3.544459 0.40240687 8.990007 2.7671103 11.498836 10.402983 3.6411352 -7.677384 -2.1892843 9.739353 15.571468 7.56057 -12.968957 -2.1090875 0.3973676 0.36204904 6.967443 -4.2859426 -3.4390264 2.002697 -18.002228 -4.211738 6.195159 -11.978633 -2.7367773 17.037123 -11.837842 -7.383737 8.132902 -7.1879845 14.714063 -30.55285 -4.200716 -16.734337 2.008843 -6.2260838 15.762266 0.32461923 4.320332 -5.6221046 -5.619155 -0.07981318 0.17174001 26.333508 0.46274742 -18.880873 -4.019187 -4.595309 -7.6269536 5.2223287 -6.1901135 13.841386 8.865949 3.6218426 -10.706126 -8.23006 11.718841 12.037152 1.7084678 -6.561045 8.76352 9.177802 0.8893595 10.3634815 -22.620739 -17.071474 -3.866691 -2.4817383 -13.840174 0.56317735 -7.5356183 10.739349 -4.05136 8.798157 -5.710519 20.189734 -6.9900155 -7.5068283 -5.437459 1.3283759 3.8142076 14.196407 30.258635 -6.877522 -10.695068 17.793152 -1.1759155 -6.673737 -3.2804637 -3.0525315 -2.0997417 23.334064 0.5145539 -3.3833 -4.7734795 20.632143 12.618496 16.141603 -0.049360484 24.33562 -2.2590334 9.447478 -21.665565 6.1108994 -3.2162683 13.162381 10.098662	Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-hexadecanoylsphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
72388	-0.8543995 3.545683 -0.8541614 -4.6301317 1.8250096 -6.3034897 -4.6682177 4.501584 -6.327797 5.3009515 3.668581 -6.3691196 3.7286553 6.89152 3.706137 -1.0293956 3.9268277 0.50065744 -5.691665 2.8110754 -5.680368 -4.679355 -2.190464 -9.720646 1.7403755 -0.5568516 0.40149158 8.2448435 -2.8734047 -1.9682323 -1.9408755 -2.8071864 2.1708832 0.4345478 -0.9226477 2.8994267 1.2151484 3.3494425 -0.7464794 2.10286 -2.645237 0.14190534 5.0571737 -2.6321557 -1.7498457 -3.6189728 6.3852687 -3.2800643 -1.7443304 4.689386 6.166158 1.1042501 4.056074 3.555766 -0.9550732 0.31224915 -3.905455 -4.1306095 -1.5936259 1.3223977 -3.4018672 -2.226429 -2.5337608 2.6031153 0.20566256 2.579383 -1.5147479 -1.8650601 0.4416737 3.3511295 1.280714 3.3172183 -0.58164555 1.8319687 -1.8731921 -3.1603436 -5.998489 5.281845 5.1042867 5.142218 0.29230526 -3.2180276 1.1837978 -0.57844716 0.45291886 -1.4754615 2.106282 -0.83495843 6.8396783 -1.8396381 -0.33046287 -2.961607 -0.07352877 1.7816551 -0.023753881 -0.5387448 0.36343753 -1.2524682 -7.2815404 -0.21430473 0.6680861 -4.2521257 -7.6642165 -4.297991 3.8410935 0.9979079 -1.3889966 -4.1424565 3.159796 1.7648035 -2.9378655 -4.463197 -5.3739085 -0.336957 3.8623276 -4.245277 5.522872 -1.3805754 2.0202727 5.236355 1.3125774 -0.06924707 -4.8616467 -2.6259043 6.665369 -6.54217 1.8260965 6.9328074 0.5188851 0.2849991 5.0477877 0.22304396 -7.4234085 1.2241876 5.542145 3.0440803 -2.7787812 -3.382108 5.0566645 1.7086228 -3.4165375 0.037513033 -0.22028568 5.7206945 9.870041 -8.810764 0.67486894 0.80973065 -8.184163 3.7548738 7.1103606 -4.4411054 -10.685352 2.2434545 -1.2894927 0.8637892 3.5330799 3.2584157 1.7832569 -6.219242 -2.6242042 0.68395424 -0.88922334 -5.5271926 3.6565104 -2.1882024 9.38159 3.4428668 -1.6570945 -2.1034062 -1.8658755 0.03626728 5.9610023 -0.3069334 2.7658772 -3.341223 6.0048723 -1.0635829 -5.3225574 0.0073978454 10.108986 -0.6566421 -5.676829 -2.8503687 7.033061 -0.29881117 -8.845582 0.7359621 -1.0918958 2.1864333 8.297735 0.051741004 -0.08562729 -2.110287 -6.6414566 -0.9171541 4.3087153 1.0060849 0.21480088 -1.0384779 -2.2411096 -10.553378 2.7270226 1.8883586 -0.72454095 -2.2196467 1.0424411 -1.799988 6.5461445 3.8733582 -1.057494 6.1855474 1.6479139 -1.656487 3.7067306 0.68036175 -4.71443 -0.18093231 2.6831589 -4.1610374 1.7605997 -3.9147985 -6.429121 -0.1851329 -10.181609 2.7634788 4.6484256 -0.25693408 -2.790237 -1.8796414 2.19832 7.3020267 2.4207473 -4.1077323 -1.4099736 0.9340795 -1.2228745 0.326783 0.709011 -1.8595937 1.5626173 -2.641439 -1.2250559 -1.3163881 -0.10260749 -3.5060894 0.824257 -0.5987862 -3.675103 2.619446 1.7902901 7.348911 -0.09174883 -0.29752693 -3.097993 -0.24817103 4.860207 -5.43546 -0.31333604 -5.7902474 -0.76951134 -4.6018834 -4.5250874 0.05360288 -7.731875 -0.7730529 -0.28137738 0.443479 1.0696923 3.7712834 -1.7903188 -0.10517232 0.099963754 8.437464 8.039135 -5.81281 2.109508 5.796554 -0.32035962 -1.1006732 -9.03522 -7.035439 -5.912558 5.899709 2.940469 -4.270762 3.9073913 -1.5131574 6.3837814 0.25360346 4.20786 1.3601657 5.79272 -0.40667945 0.71614254 -4.5473323 4.4572444 -0.7605163 1.565164 4.7496552	Anolignan B is a lignan that consists of buta-1,3-diene substituted by 4-hydroxybenzyl groups at positions 2 and 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a lignan and a member of phenols.
102324204	4.3745756 9.375608 -2.056696 -2.1373425 -4.1615334 -7.367623 -9.3150625 -2.2731566 0.2301168 1.7409364 6.4939065 -4.7106977 0.39101136 9.716338 1.7044691 0.9637939 8.132382 2.3766968 -8.008271 6.0009794 -2.1728497 -1.8645574 -4.9076104 -3.9987452 -4.977502 -3.0773427 -1.6650674 9.38429 -3.1868122 -3.945163 1.3066672 -3.4485 0.24525847 6.7231274 5.39089 1.2735693 0.47029206 5.476692 -1.7953055 -1.0956775 -4.0605254 3.2616458 5.643683 -5.219626 -0.26538888 -5.6368446 2.7347448 -2.3729348 -1.6492674 1.5099016 8.1294155 -4.655727 2.53904 2.3876038 -1.1847708 2.1745083 -1.6447644 0.73673284 -4.659253 -0.5508266 3.3936384 -3.7397802 -4.3005967 11.167625 -1.7136943 -2.0227668 0.21135372 3.8476315 0.28124282 -0.5285942 -3.1654027 3.6098754 -3.7722828 -0.649769 2.6442213 -2.1777658 -4.584976 11.531669 6.9462214 11.12851 -0.5209272 -4.423053 0.1631133 7.8665385 0.19534887 -7.0273604 2.190371 -3.207103 10.855301 -3.7747917 -0.47454208 -1.6330116 -2.7688136 2.4202735 -3.3148854 6.396006 -2.3271744 1.1944033 -5.494444 -1.4105561 -0.14056817 -7.402255 -7.550155 -2.2253191 5.6900487 3.1428123 1.1354847 -10.019536 -3.3755443 5.5200977 -0.26402444 -2.932363 -1.9464347 -0.46580195 11.408141 -3.5651827 -0.48603523 -0.13102669 4.34193 4.0841155 1.1013528 0.28378558 -7.4299107 -0.63581985 10.133461 -11.31502 9.597571 3.3562987 1.7658918 5.764073 2.161963 -1.2361248 -11.582434 5.2264485 10.026568 3.4344115 0.40756536 0.43870997 4.713615 7.851161 -3.3922806 -1.5531992 0.039331734 0.7926832 5.9347363 -3.8023784 -5.775295 6.5475097 -3.4971552 2.4792643 2.4662352 0.30954227 -10.616103 2.1017833 1.4722959 0.124359086 3.8582072 3.624124 4.6467376 -5.079678 -5.216579 -0.8878943 -7.446157 -2.1865249 -1.6027919 -2.47974 13.918174 5.3159738 -7.526058 -3.9883466 -1.2754911 3.6946838 4.7158165 -1.3978158 0.40234026 -1.8436173 2.7551985 6.4639435 -4.4135346 2.7511148 0.7253745 0.25526077 -7.0448503 -1.4691151 4.8433704 -3.6489933 -7.5000157 5.186332 0.14258212 2.6686754 9.002803 1.1772326 0.9685362 -4.5614696 -2.1760726 0.32224888 7.975112 -2.3907833 1.9915152 2.2715273 2.8293204 -2.7390723 2.8895013 6.2587867 5.288848 3.4763043 5.1095457 -2.291293 4.2113996 6.1752257 1.4604542 1.3150897 -1.2035114 -3.0023255 3.784473 0.9881605 -0.58116883 -1.4032547 0.8450768 0.63368726 6.7633705 -9.804098 -2.4880176 -3.3713217 -7.551326 -5.355886 1.8439038 -2.7807157 2.3924682 0.6013216 3.87115 6.030659 3.4917953 -1.9463999 2.0274732 1.911551 0.6793644 1.8496279 -2.705944 -3.8920758 0.070000835 -4.9923935 -5.9803762 1.448303 -3.8874774 -4.50658 1.5956848 2.9447894 -4.7453775 -0.7503904 6.700036 5.079346 2.032333 -2.126633 -0.90123785 4.3995924 2.4207025 -5.6374974 0.87254345 -3.6375813 -3.9908419 -1.3102281 -6.1507726 0.8123719 -6.5882554 -3.4886518 -1.2548888 -0.4213595 4.5778975 1.6167091 2.400731 -3.3815167 -1.0645429 9.776929 9.916578 -3.2103825 1.6041497 3.3994024 -4.949191 -3.2242835 -11.5701065 -5.9904175 -7.848576 5.809149 4.404296 -4.174041 -2.6014118 -0.79239357 5.7110677 -2.43435 3.1297488 0.16630445 14.199288 -2.8585918 1.0747474 -8.527295 1.2611284 -4.2154217 0.8889539 7.440991	Hoerhammericine is an Aspidosperma alkaloid with formula C21H24N2O4 found in Catharantheus lanceus. Note that the stereoconfiguration of the epoxy group is based on CHEBI:144374, and of the 19 hydroxy group on CHEBI:144372 (the same enzyme produces the two). It has a role as a plant metabolite. It is an Aspidosperma alkaloid, an organic heterohexacyclic compound, a tertiary amino compound, an epoxide, a methyl ester, a secondary amino compound and a secondary alcohol. It is a conjugate base of a hoerhammericine(1+).
128167	3.379796 9.16331 2.4359496 -5.737895 1.4704919 -8.035652 -3.0179677 6.3374796 -3.219674 3.8991063 7.974759 -7.213075 1.4898143 -2.1247008 -1.8944517 -4.217331 1.2586396 4.91104 -11.80882 2.0647228 -6.454874 -4.577065 -1.0075359 -9.904605 -4.493966 4.359828 -0.17706588 8.251949 -6.212257 -6.9203987 0.24423382 -4.375528 -1.8401037 6.2488427 7.952899 5.264507 -2.8699896 12.620189 -0.72448456 5.376418 -4.4680967 -4.42943 -1.9566684 -5.9584246 -11.367088 -0.050305553 -0.46880698 3.3527622 -1.0960453 5.917029 9.235379 3.1943562 5.3382688 5.9319997 6.7511044 -5.8646646 1.7304115 -2.1035378 -3.013206 -4.1171055 -1.2855799 -10.61035 3.6101027 13.650302 3.1832018 2.0065782 1.0237781 -2.1743755 6.873026 0.6287271 -0.38328493 1.6602732 -8.378673 6.0028706 -2.1767657 0.4719807 -5.0321655 6.90233 1.4959219 3.2692716 -5.3342547 -2.6917756 -1.0348331 5.7054243 1.4722236 -0.39667338 5.7079325 5.0359898 12.563867 -6.5578504 1.6796125 4.4465103 5.0747967 -0.28072584 -0.8089031 0.24935085 6.474357 -1.8139417 7.157223 4.4743853 6.781861 4.4415927 -6.2005634 -1.8908361 -9.543755 2.250051 2.0814655 -1.1825746 2.2676318 10.246038 -4.863677 1.3648592 -8.103216 -1.0460447 2.1910892 1.1018472 -2.5933414 2.8911023 6.1400137 6.5588865 10.914728 2.3512259 -9.133933 -1.3730556 4.5691943 -13.922353 10.251895 11.965492 2.0336041 8.647906 10.830199 -3.5141654 -6.7488837 7.443465 10.753384 -1.0761304 4.918204 3.5418088 14.917057 3.2936184 -5.461476 0.14136586 -1.9166731 4.7786674 12.859757 -15.785374 -3.8812177 12.165943 -8.884613 3.2870805 4.959792 1.595756 -9.70485 1.7569531 -4.4367356 4.3188405 8.896429 12.293944 16.444252 -3.3503492 -12.209917 1.6994146 -8.0956955 -7.112045 6.588032 -1.9579011 10.766527 7.9592733 -8.200526 6.3331523 6.8499937 10.300793 0.16940492 1.1866349 -3.3182275 -1.3890324 15.747438 6.4258556 -8.683326 -10.88027 1.1725457 0.6361624 -5.895146 2.147661 7.633574 4.086391 -0.8332137 1.2396555 4.2205567 6.272976 2.9986625 14.053182 0.6130349 -1.3506763 -0.6709442 0.7270017 4.200344 6.1571264 1.3281813 1.0806663 -8.840942 -2.0236514 5.3051004 5.991997 2.4920747 -3.4116902 1.1777282 1.6118501 1.3510659 5.179806 -3.825015 -1.3975452 3.7591262 -7.434983 -0.03979373 1.1708801 -6.256019 -0.99391925 11.889001 -1.759022 -4.7927046 5.0614347 -6.172098 6.859093 -16.620836 0.7965866 -5.392046 2.4607599 -6.457232 4.1954203 2.5993426 4.0652723 -5.999014 -6.079743 1.2099768 1.3679854 13.099608 -1.1950047 -5.7442336 -0.6373724 0.1720961 -0.38642943 3.2371151 -2.9012856 4.9532175 0.552109 1.1403241 -2.1180959 -2.1573904 5.6470094 6.1957603 -0.44864064 -1.7569145 -0.4934789 2.1020787 -1.5447762 5.4275293 -8.4683075 -5.0918217 -2.626275 2.5000014 -5.939157 0.034163237 -4.6056075 7.556383 -0.9789158 0.6079283 -5.256172 6.6483507 -5.0243936 -3.6378946 -2.0209723 4.262075 0.2651231 4.848172 12.305676 -4.561186 -8.015781 6.1522255 -1.9317465 -2.5211916 -1.9649091 -4.2322044 -1.3768389 8.656775 2.03726 3.2910895 -4.5955725 5.9446716 2.7753708 9.579461 0.6143856 8.073035 -2.6106467 4.249126 -8.37983 1.9564949 0.48351717 4.8805385 6.7866645	1,2-dioctanoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phosphate(2-).
6398630	-0.49657786 0.97416735 0.6783007 -1.4457134 -0.81455684 -3.3460145 -0.14534485 0.89013714 -1.3645929 1.0789615 2.6907494 -3.3965628 0.21359065 -1.148919 -0.80856067 -0.6485559 -1.7260184 0.43380108 -2.3374398 1.2204659 -3.2405493 -1.9112512 -2.0726516 -2.6892877 -0.48663336 1.7860712 0.3375005 0.37672567 -0.6336466 -1.6123835 -0.2186231 -2.017975 0.5567656 1.9852945 1.3765655 1.1674049 -0.46043897 1.2534709 1.2542114 2.9242973 -1.6599616 -2.358469 -1.1187258 0.21853542 -2.007144 1.5049884 0.63498086 0.47206402 -2.0928223 1.5051267 2.6226535 0.41090256 0.4241078 1.1762727 1.3239706 0.12973285 0.75232005 0.27068672 -0.7963764 -0.36488748 -0.07819896 -1.7956396 1.5229408 2.0258536 -2.0837631 1.3372413 0.8460649 0.37787157 0.21210061 0.5409522 0.5880468 1.9515709 -1.6521567 -0.81836635 -1.5023605 -0.23256928 -1.2745211 -0.391791 -0.15835051 2.6756618 -1.5179471 -1.340124 -0.27838337 1.9433069 0.8809618 -2.3544798 0.6289971 2.3026562 0.2866462 1.9100393 -0.15435359 0.11246726 -0.41641068 0.9396857 -1.7302576 1.2863675 -0.031411856 -0.5438373 -1.701207 -0.32594472 1.36296 0.6026113 -1.6859931 -1.2829957 -0.15303606 -1.4895371 -0.36838508 0.56572455 -0.6551905 0.94883835 -0.23429072 -1.6739676 -1.221615 0.45192033 0.9373236 -0.5020829 0.8059943 0.48405507 1.7465372 1.1414883 1.1215005 -0.024888702 -2.4929397 -0.9683592 -0.12413465 -1.0184926 2.6837344 2.8315449 -0.23770186 -0.8237219 2.1826603 0.5941324 -1.7711766 0.6564033 1.3242583 -0.16056904 0.167468 -0.47713977 4.1550775 -1.0313312 -0.8568021 -0.1575979 1.9878476 2.7950242 3.1761024 -2.5627632 -0.1302478 1.9532857 -0.9459953 0.9850317 -0.075824045 0.6764879 -2.9120219 -0.34204382 1.0082147 0.81721693 2.888106 1.4870284 1.0456476 0.3344256 -1.6146373 0.7662316 -0.2741133 -1.6539445 0.2630257 -2.9529176 3.2170827 0.7552654 -1.4520025 1.0424443 -0.8240675 1.1357809 0.84909266 -1.2549934 0.41182145 -0.6572505 4.2784367 1.3117496 -1.8541787 -3.6572986 2.2215135 -0.54623926 -1.9728601 -0.09961216 2.0494323 0.2433566 -1.8787667 -0.24603958 1.9004833 1.3669862 3.119594 3.6340735 0.33447507 -1.7600205 -2.2940402 1.2031819 0.38279635 0.482568 1.2628843 -0.3753422 -2.3728707 0.33392316 0.7453782 0.97513676 -0.38951612 -0.5428884 1.4248141 0.08327871 1.2313567 1.6137216 0.42916793 0.47930697 -0.08667353 0.22523153 1.6469284 0.481822 -2.2801304 -0.0704672 2.3622098 -0.1260207 0.23134142 1.5642622 -0.851107 0.8921922 -3.5650346 -0.25124934 -1.9284995 0.11555068 -2.1578674 2.4588137 -0.7125679 2.2557478 -2.0352724 -0.7015807 1.9697237 -0.3389455 1.0633714 0.16525716 -0.19631386 0.5225867 1.0821984 0.21283127 -0.5307635 -0.28130296 0.34033722 -2.1350486 -1.4655488 0.39742932 -2.8033683 1.4478056 2.3915017 1.3785138 0.0154981315 2.3008075 -0.65227413 0.17422739 1.4714826 -3.4902887 1.6308829 0.3857073 0.19024275 -1.5283018 0.5650413 -0.86762995 0.8125246 0.39037228 2.8737113 0.24800593 3.2536385 -0.8126448 -0.9936441 0.9413825 0.72436416 1.5506938 2.8778963 -0.33235392 0.04823194 0.028879061 -1.8556159 -1.4888115 -0.9616288 -0.54059106 -1.5437976 -0.31922317 2.8047078 -0.5163479 -0.6528071 0.9328484 1.5302641 -0.03226134 4.076501 -0.60906816 0.91554487 -2.2930899 -0.7886957 -1.7179395 -0.82663685 0.0896038 3.1376314 0.7493679	Selenocysteinium is an alpha-amino-acid cation resulting from the protonation of the amino group of selenocysteine. It is a conjugate acid of a selenocysteine.
16681436	7.2051663 6.4918504 -0.3927364 -5.2564354 -5.8984675 -10.694077 -4.5822277 -1.6895363 3.102577 8.707814 10.02958 -10.7200985 -4.5513167 11.903723 3.1860995 -0.4672318 10.576173 -4.345441 -12.800191 8.697723 -9.374674 -11.983047 -11.037167 -2.34234 -11.217763 1.7823049 0.346073 17.8105 -3.3112934 -5.4580913 3.0640259 0.97766215 -3.781106 10.265831 14.740096 0.88409156 -4.3133345 8.299574 -7.178001 -0.101263985 -7.8296776 2.4289827 13.801986 -0.06380521 -5.563656 -2.9267542 3.657062 -0.7296003 -4.7388086 8.934332 7.8273335 -3.3342383 7.1033607 1.1597303 2.9307482 10.10762 -2.0244124 11.199779 -3.177189 -3.4806638 8.539066 -12.461348 -1.9868578 18.388653 -6.1981215 -1.99284 4.4769287 4.1949263 3.8313475 -5.7421565 -6.4449296 1.36917 -8.216279 -0.5756065 3.2619224 -4.850683 -4.701384 16.428234 5.9989414 9.098955 -4.557583 -1.4885426 -1.1379794 11.41178 3.4860592 -9.6082 4.32925 -3.9992106 17.526941 -4.7672243 4.8620634 -2.091341 -7.235384 2.1113465 -3.4596043 7.0375924 1.6302166 2.668119 -6.6165004 0.7304854 1.3080585 -6.8251314 -11.256945 2.3465483 7.2346506 6.3534875 -9.678502 -8.892879 -5.1081986 11.644581 -13.151277 4.3718214 5.649361 -0.77139103 10.142646 -6.3428645 -1.3740299 1.7892823 7.479152 13.095659 5.460588 6.2191305 -7.629373 -2.9541585 9.972598 -15.17411 12.843802 7.669843 -5.7810774 8.2797365 5.286142 -0.23316917 -12.912275 5.760059 11.351002 1.8912592 7.813422 2.5290968 13.733846 6.854296 -9.136436 0.4628398 1.5691588 4.4254208 5.0644383 -8.899485 -10.343933 8.447536 -5.4130487 -1.0535531 -3.9087806 -2.3494089 -5.413726 3.5819595 6.054455 0.47854796 6.167481 5.9857807 10.1057 -2.8318048 -8.123539 0.8887727 -8.322142 -3.5895066 -11.36979 -1.9893769 15.3886385 2.3863883 -8.778065 -4.767242 1.6398927 9.087187 2.1618397 0.37890863 -5.683906 -2.7775216 3.4409106 11.817537 -7.063569 -3.1528594 -5.50156 9.077758 -8.838332 2.7696157 6.94206 4.0069556 -1.3874038 0.9542127 5.2019176 5.3854246 9.309343 9.093407 5.6091805 -5.6768475 4.9787617 0.59197956 9.726918 1.5755807 3.314321 4.4412117 2.6956995 1.8922502 8.128484 11.438579 7.06179 4.9608927 6.0365148 1.1609343 4.283803 9.735641 0.3400029 -5.4340367 -9.806888 -8.728806 1.4752803 3.81134 0.30114156 -4.6959777 0.06867023 1.6567334 2.4598355 -6.757677 -6.1869965 1.6919835 -2.4869523 -10.682568 -6.6383476 5.185435 0.5242293 11.318888 -0.24673846 2.132759 3.8202088 -0.24465865 3.5369449 2.3701613 6.2450876 1.4804862 -6.1142416 -10.299891 -7.1359215 -1.145684 -4.6680093 2.9405208 -4.999375 -0.031254098 -0.6605147 2.315299 -7.2307873 -6.2538776 3.9409919 1.3668598 -1.5773729 5.1665115 -1.0954525 8.700142 5.069814 -5.715868 0.35267133 3.642396 -8.559372 0.6627263 -3.5089953 1.7747176 -2.1793694 -5.867535 3.038338 -1.1184264 7.2163744 -1.2874372 -0.14991644 -5.6713634 -6.546482 10.334835 13.704409 1.0500703 -0.8935391 -0.7229365 -0.38294882 -7.3407407 -12.959711 -4.8338323 -2.3373206 4.1860013 5.4393177 -9.938879 -11.736437 -3.0022492 13.448051 5.4449706 8.819768 -4.673561 19.3388 -1.0550677 -5.4193163 -17.477821 -0.23437458 -4.5809245 5.0689254 8.230992	Eurysterol A sulfonic acid is a steroid sulfate that is 5alpha-cholestane substituted by hydroxy groups at positions 5 and 6, a bridged oxolane at positions 8 and 19 pand a sulfate group at position 3. It has a role as an antifungal agent, a metabolite and an antineoplastic agent. It is a bridged compound, a steroid sulfate, a cyclic ether, an organic heteropentacyclic compound, a diol, a 5alpha-hydroxy steroid and a 6beta-hydroxy steroid. It is a conjugate acid of a eurysterol A(1-). It derives from a hydride of a 5alpha-cholestane.
53466545	4.8638525 6.6033325 -0.56071943 -5.858627 -6.908072 -8.81046 -7.8123436 1.0328516 3.7310524 9.046154 10.356939 -5.8894596 1.3297201 9.105275 2.4189432 -1.655245 12.520074 -0.50018704 -13.635233 4.2326193 -0.8607038 -12.561308 -11.105829 -3.0809479 -9.495683 -2.225523 1.7737758 17.383873 -1.5247338 -7.392792 1.0167488 -2.3355014 -2.1548302 5.9470444 12.084126 0.07567561 0.05450543 9.270676 -0.97813934 -2.140304 -4.6880274 4.4605637 9.352218 -7.1205616 -2.1898808 -4.7432985 -0.69511247 -0.72545075 -2.2824101 6.0356846 10.682374 -6.106354 4.700565 2.204477 4.374578 5.522599 -4.2693667 4.067315 -2.6213148 -1.3647985 6.4538736 -7.0771947 -3.6765838 15.81616 -3.1222613 1.9308089 4.177898 2.3789318 6.5177574 -0.7316433 -3.0138085 2.430187 -11.036827 2.2385147 1.4783529 -2.7611227 -8.355523 14.646319 4.709278 7.8837404 -7.5484886 -2.0356953 0.2633578 10.404297 1.3642521 -8.275965 6.164603 -3.1801574 18.381054 -5.4445977 1.8914682 1.5735942 -1.2681779 2.9665272 -6.335803 3.492051 3.9331298 1.6591101 -2.6765418 -2.1343107 6.1431284 -9.399318 -11.626652 -3.2497973 3.3432298 5.7298093 -3.2640698 -11.137153 -4.396937 11.001793 -5.237996 2.8247628 -1.1774707 -2.054935 9.938561 -5.6521873 -1.8826107 1.4483246 6.3737464 9.77949 2.6573346 1.8774772 -3.1437798 -1.3203088 6.6165967 -16.596714 12.939141 6.5050135 -0.94893885 11.01201 4.670159 2.4929254 -13.010201 8.082947 15.193472 4.836385 4.0759544 4.5643806 15.337638 10.263878 -4.382476 1.286976 -2.2631803 3.3043184 4.2179594 -15.716161 -7.174691 7.272579 -7.682071 -0.4093309 -3.8210592 1.0068638 -11.852874 4.4819813 4.056355 -0.044131204 8.354484 8.740301 11.627444 -6.0567727 -11.035139 4.0024915 -4.6851835 -8.333222 -6.2094107 -2.4315212 16.249975 7.4632993 -12.409467 -0.2657645 3.8206658 10.396639 2.1077812 3.7811208 -6.586281 -3.9229305 5.108809 9.053541 -4.862414 -0.79190487 -2.6244066 3.5811353 -13.115568 -1.03599 4.030528 0.24262966 -8.242464 5.0346136 1.187994 2.9129958 8.759927 9.293065 3.1887176 -3.9102623 4.6871862 -0.058915406 11.453855 -0.45363212 2.891927 6.4584565 -0.87267625 0.12408259 2.6091373 10.802293 2.6251256 1.3110646 6.553853 0.7299283 4.7486725 7.815808 0.21824804 -1.2771033 -0.65702647 -10.851283 2.5115454 2.5690231 -1.5760418 -4.3339424 3.4425933 5.254227 3.7121603 -1.3954313 -5.7846403 3.2727773 -4.9170756 -4.6020207 -3.0259335 2.7828565 1.6345348 4.8657074 1.3008722 1.3589426 3.4560282 -5.2304835 2.2778132 5.057155 3.6009305 -1.8120923 -6.8319244 -8.789054 -4.095081 2.1891325 -6.7475524 0.992652 -4.288783 -4.8933744 -0.76513326 4.1005087 -6.091025 -5.4236865 4.434842 2.0140717 -2.319861 1.7058643 -0.27530038 4.1126904 2.6474915 -4.6102414 1.8396364 0.13537936 -5.962345 -2.7411788 -3.9924762 -1.5255814 -3.089559 -1.7675458 0.03699635 -0.82536954 4.2122083 -3.6282952 -0.8462012 -3.4583712 -0.06431003 9.22215 8.23714 0.06702632 -4.8758287 0.9762359 -2.9844084 -2.7621655 -13.166514 -1.2734661 -3.7813592 2.3416822 1.779265 -4.726591 -6.541801 -2.191855 8.648332 5.2683525 6.6308613 1.0446509 14.278529 2.0769315 -1.774856 -14.784732 3.7066796 -2.14842 3.6117718 9.526614	Ajugaciliatin I is a diterpene lactone isolated from the whole plant Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a carbobicyclic compound, a butenolide, an acetate ester, an enoate ester and a diol. It derives from a tiglic acid.
50909244	-3.6683533 4.080595 -1.1198922 -2.181813 -4.6329074 -12.00881 -9.589503 -4.330144 2.727786 4.4475484 12.856468 -10.451453 -0.34964985 18.27858 8.83738 2.4227245 7.00536 -2.5343251 -18.663431 11.191805 -1.8054233 -6.8661165 -2.4781036 -7.7439914 -7.2857327 -1.3158852 -2.8084302 17.23629 0.18641365 -2.406748 8.772733 -3.7374625 6.2597885 8.996029 5.7116485 2.9985027 -1.3830652 5.7299247 -0.12668453 -5.7689333 -4.0409718 10.464748 -2.9287663 -9.212123 6.9177923 -13.064223 9.564584 -8.5906105 3.8224208 11.20623 9.914766 -8.960261 7.159653 5.1965647 6.1034393 3.0086217 -5.65157 -0.7243072 -6.799869 -3.4408798 -4.3774257 -4.641067 -6.801955 11.591051 0.010541707 -7.3925056 6.415533 0.035578936 4.9076796 1.3891054 1.4989918 2.327158 -3.4809978 4.0189815 -1.0965962 -4.69879 -17.029785 15.8859625 11.091355 8.325572 -4.791213 -6.68868 -1.9575058 0.21816713 3.6101398 -5.311677 -3.7901952 -6.363279 18.50273 -5.0489774 -4.8647223 -5.5321174 2.057187 1.4259126 -0.39891744 3.406194 7.060907 -0.7337723 1.6159953 -3.956169 4.3221607 -13.432017 -10.845737 -4.428444 5.170508 6.5625997 -2.1533453 -14.898283 3.5897796 6.120416 -5.5091424 -2.1918933 -6.1219273 -0.71758115 14.143048 -5.198741 0.20478529 2.4989278 4.6177692 4.7357616 7.2815576 1.7957687 -2.3322015 -2.7654362 11.855452 -19.36081 13.620027 9.43295 -10.301321 6.9684997 2.5228448 1.4517138 -15.557991 6.2517447 14.640589 7.932711 2.378112 0.04543984 9.036931 12.881234 -6.8829045 -2.3094308 -5.687002 4.402275 11.780453 -14.748981 -1.9242299 3.63635 -9.415737 3.4992964 5.563474 -1.2559876 -16.839678 3.9097774 -0.18629143 6.6072493 11.47031 1.260696 7.697732 -10.798554 -14.921597 0.09325445 -3.6486726 -6.207932 9.190149 -5.197891 14.352535 13.325891 -9.556941 -3.467345 5.4135876 6.8579264 7.5219474 -0.5963641 2.0991359 -3.726581 7.328554 10.377984 -7.4292 0.54443955 0.98462284 2.385469 -12.633474 -4.538346 5.3768544 -3.109811 -5.1685147 1.6491458 1.7933341 2.1915731 2.2957048 -1.1289643 5.3606873 0.9144448 -2.825683 -0.109404445 5.526546 -3.8082983 1.5485634 -0.2134164 3.1321924 -2.8248756 5.165233 9.233414 3.702774 -0.022598546 -2.7853847 0.620835 3.6157575 6.4458404 -4.43565 0.65865874 -2.036584 -6.4887443 3.5925825 6.0839434 2.171734 5.4468822 1.1708051 -0.9994309 7.180154 -9.897686 -9.4675665 2.4924245 -7.523364 -5.0242677 7.2054477 -0.57271725 -0.57360137 -3.2366042 6.1643944 12.237282 0.36815724 -3.1956394 -0.45436803 3.8210118 -2.5417118 2.2457411 -5.1763687 -2.7705882 0.1864472 -3.7282403 -2.993969 -0.8355795 2.6853 -1.4031448 5.1526093 0.7308868 -3.3298807 -1.487538 -0.73429275 6.642719 6.546383 1.2007666 -5.182037 0.6343752 1.2942572 -9.63598 0.55886924 -2.6584525 -4.2355094 -6.5976954 -3.967353 2.7983599 -9.195236 0.082543835 -5.9691644 1.5674466 1.0598086 5.1886463 1.9520593 -8.538875 2.3994815 11.073392 15.9399805 -3.830206 6.0426764 3.2151556 4.060874 1.2237085 -15.922759 -7.9504514 -10.735053 9.5963 8.916945 -8.883419 3.7101793 -3.5045352 10.20993 0.28014132 3.1557603 0.18358654 15.210201 -6.779066 4.588004 -10.515661 -2.4459345 -4.5191455 2.282578 9.616725	Syringylresinol diacetate is a lignin that is the diacetate ester of syringylresinol. It is a lignan, a dimethoxybenzene, an acetate ester and a syringaresinol.
71581255	10.48111 27.198793 6.8871355 -15.774014 8.072603 -30.953056 -8.380782 21.033058 -6.196494 21.11025 28.015942 -24.67394 4.0219903 5.7948756 5.5312495 -13.191573 9.816582 10.067333 -47.027966 14.187899 -22.61793 -20.930523 -17.530727 -34.439674 -20.996176 18.763975 6.0965033 32.937298 -15.454903 -21.253752 0.8229213 -8.267086 0.53045285 22.203562 33.752098 18.289488 -1.0967165 38.448757 -2.0488613 13.83276 -11.980011 -15.388439 -7.165927 -10.0042715 -33.27465 2.1717608 4.3259187 4.0134134 -5.495162 18.106136 31.755451 7.6586747 22.563675 20.191406 23.634443 -16.69994 2.009144 -1.3049191 -5.70335 -18.3534 2.7476816 -28.300844 10.072381 35.89142 3.353148 0.12458829 5.138828 0.8486175 11.871702 -6.238956 3.9139123 2.9437115 -26.411858 16.416481 -2.5624628 6.4369693 -20.355677 20.51611 10.334812 9.046938 -17.20204 -10.228748 2.3034053 23.625528 5.5786967 -3.2284458 13.338978 8.179132 33.532967 -22.644667 -0.21315683 7.1808996 20.103493 0.20864156 -7.3317566 -3.7557511 14.7549515 -2.8888845 12.076171 13.816194 17.778145 14.391835 -19.99606 -3.0750756 -15.291597 7.1107364 3.0655365 2.055543 15.633173 35.185696 -24.581339 3.5857308 -27.531393 -7.5052743 13.658857 -1.7360089 -10.171531 11.388678 22.867002 29.12739 38.174946 2.6581316 -27.47622 -0.56008244 21.735613 -48.60813 40.32139 33.589184 -6.899963 34.112236 30.355146 -12.8444395 -23.429235 24.55007 38.381184 -5.9814315 15.170148 2.79223 45.670593 18.847233 -9.540754 -3.6564887 7.740763 23.851048 42.05392 -46.603752 -14.799365 42.75708 -36.568905 3.9870992 18.427668 -1.4694817 -35.17485 8.002234 -15.400118 11.401944 23.836958 35.297947 46.90467 -14.836402 -29.983635 7.8640976 -27.743248 -19.582844 22.717823 -7.8694234 34.600132 28.389027 -21.248756 8.734285 9.930969 23.48799 10.770055 -2.8608322 -0.43084857 -4.606352 44.364727 14.367566 -19.150402 -18.712637 3.1619477 0.8345537 -13.603736 -1.3333689 27.74065 8.157583 -7.03655 -5.837211 10.66538 11.715398 18.53274 29.915854 1.2798834 -6.9246798 -3.6800313 13.835293 7.8909035 6.348938 7.2434278 1.5689282 -15.191801 -9.794678 17.082756 17.029978 7.681231 -9.240709 3.6110432 -7.3020253 13.3632765 10.638645 -2.9236815 5.9842515 11.898361 -13.072834 4.829463 7.267062 -11.042809 0.6466477 24.532646 -8.638902 -9.995979 5.81063 -17.593555 14.55628 -44.55066 -2.896946 -16.846977 -0.08450741 -8.064201 9.287694 3.750539 14.955459 -13.236063 -13.026413 1.1340326 2.5974567 35.189415 -5.638965 -13.841628 -8.395289 2.8266902 -4.3306823 2.3814898 -8.705209 13.545057 5.4526706 2.0647166 -11.05975 -10.496109 16.17541 26.2216 7.7937746 2.7966437 3.943357 1.8071983 1.0032215 17.033888 -29.377962 -18.955828 -11.783996 1.2448301 -18.611923 -7.800117 -9.526135 13.016997 -2.8711257 14.526229 -7.4416943 21.513655 -11.274219 -10.000571 0.8463067 13.645628 2.13313 18.555647 26.148859 -8.833719 -15.537857 12.670357 -6.1715717 -8.862587 -1.9831703 -13.723347 -0.9287468 24.112177 0.78377426 3.365078 -10.975662 19.64688 5.7834296 23.992329 -1.0394366 22.10712 -5.351154 9.759138 -23.033209 6.948483 8.391231 10.551401 13.203759	(23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA(4-).
6993111	-0.28581348 1.8042059 -1.0308952 -3.8097794 -1.9516554 -4.452479 -0.2076529 1.0619515 -2.1060169 0.21926843 1.6892976 -4.6505985 0.67734396 -1.4015523 -1.311641 -2.2649114 -0.5440418 -1.3871235 -5.0055404 2.9415247 -4.365849 -3.6639912 -1.341137 -4.1472554 -2.336897 1.3355577 2.0390491 2.5609717 -1.6162751 -3.8520737 0.33844304 -1.6686361 0.04186591 4.447351 2.7291272 3.0623226 -0.71014845 2.9613705 -0.40249726 4.9278255 -2.0033817 0.353332 -1.3798852 -1.4238222 -4.7044997 0.0115798265 0.5621483 0.92530143 -0.9550706 2.9666436 3.337972 1.6632316 -0.09813042 2.4991636 1.8468686 0.22611973 3.0076551 0.53222716 -0.28458694 -2.820288 -0.597947 -3.2478347 4.0116415 3.8836071 -2.9408872 1.6145368 3.2776394 2.3120298 -0.5054659 0.28110075 0.5889741 4.2034664 -4.7456183 -0.9088948 -1.7055386 -0.97974527 -2.841411 0.3626575 0.7692867 4.1189275 -3.1556425 -2.0231006 -1.9362216 3.9177825 2.5094852 -3.1167243 -0.6854008 1.9718447 3.5192633 -0.5416656 -1.6769334 -0.78433746 -0.6658865 2.711564 -0.62757677 2.4325871 0.5083605 0.15582265 -2.1552856 0.68691343 2.1392941 -0.0006033778 -1.5843598 -1.4048895 -0.11837228 -1.9633381 -2.5589204 0.07611217 -1.5009904 2.0647898 -2.0029905 -3.035738 -3.5757213 0.16763294 1.1005154 -1.1129624 1.828543 2.9932878 0.41152462 3.1207442 1.1898786 -0.38965845 -2.4420404 0.15873107 0.8061654 -3.323177 4.5781703 4.237954 -0.87183845 0.5710636 4.967428 0.054011524 -3.1990905 1.8422904 3.1174166 -1.0087324 -1.4536853 0.62889194 7.0438833 -0.10683311 -1.313995 -1.6291587 -0.23675536 2.4918694 4.0238376 -6.003143 -1.6401918 2.3676608 -2.4050972 -0.23590678 0.67229176 -1.4068755 -3.5018692 2.1744907 0.34355623 -0.17905158 3.2601964 2.5973656 2.7018604 -2.1356962 -3.5696964 -0.09853022 -1.1030433 -3.4029193 0.27385086 -3.1361356 5.1760073 2.1866794 -2.1047423 -0.19938985 -2.0729291 2.9874008 1.6139035 1.3508835 -0.74818426 -1.7295843 5.3306303 4.3575187 -4.577238 -5.592187 2.9078646 -1.2802289 -2.5999036 1.5820974 3.4815848 1.9529058 -1.7438262 0.72628206 1.9742222 3.154144 3.577301 3.0887804 1.43184 -2.8713512 -0.42370632 -0.3167715 2.8720477 1.9898514 1.0602218 -1.3015915 -2.5870094 -0.01327689 1.2338847 2.6555457 -1.1684569 -0.8765572 2.6119173 1.2632173 2.4982176 1.4102529 1.6845608 -0.18954846 -0.5816623 -0.002732411 1.5480553 1.8025264 -3.0268524 0.20183203 2.135115 0.67717487 -0.61498755 1.4439031 -2.506491 1.7484639 -4.4765897 0.63867295 -1.7266865 2.205586 -3.6504326 2.5839636 0.33459297 2.7407784 -4.029953 -2.4146705 2.1614616 0.8944099 1.9990602 -0.33573598 -0.49175423 -0.44410455 0.5693047 1.5775192 0.3485938 0.3464918 0.8289709 -1.9818718 -1.1633389 -0.6260372 -2.514401 -0.120984286 4.1246133 1.0220149 -1.0557784 1.7029109 -1.6842725 0.42377287 2.9536672 -1.0074347 1.1006075 0.40465632 0.364887 -2.8941102 -1.006411 0.79782 0.6590284 1.283776 2.3905807 1.5271612 2.5255086 -2.29603 -1.1074843 -0.43599084 1.4151055 1.8240621 3.6133425 -1.2920378 -0.44303316 0.22117734 -1.4985745 -1.0778401 -2.9240143 0.3359467 0.25270516 1.478227 3.283727 -0.57329494 -0.30817527 1.306023 2.010514 -1.6739997 5.71292 -1.6067178 3.3152432 -3.1752217 -2.0896592 -5.1516066 -0.62894714 0.44449306 2.2217147 1.9404374	Val-Gly is a dipeptide formed from L-valine and glycine residues. It has a role as a metabolite. It derives from a L-valine and a glycine. It is a tautomer of a Val-Gly zwitterion.
90590	-0.3796231 4.5296845 -1.7706907 -4.035491 0.5135106 -4.0230007 -5.1920075 3.5727346 -3.3536587 1.5076513 3.413163 -2.586788 0.8047847 3.2575362 2.7504404 -2.974513 2.8257477 -0.12341143 -6.3715043 3.132645 -3.0485506 -2.1120133 -0.8004472 -4.0960503 0.638 -1.5936435 0.0067590475 4.413007 -1.4749802 -4.9156513 -0.78375614 -0.9430951 1.6299154 2.5385048 0.09772514 4.2668176 2.6993856 2.4380538 -0.32286412 0.7528696 -2.26558 2.83643 2.2386246 -3.2430177 -1.6133387 -2.5103352 5.0393686 -2.80586 -1.5273672 3.1661928 6.028186 0.23941322 2.6053843 2.548829 -1.1239074 -1.4355271 -1.2220405 -3.8722916 -4.0257254 0.7211478 1.2818259 -0.46424788 0.071017385 1.2378378 -1.5592028 3.3489864 0.17386271 0.8108797 -0.649637 1.5780984 -0.12763745 2.0177968 -2.9171498 0.7631448 -2.5555182 0.003364481 -3.1118484 3.4672885 3.5279784 5.5432553 0.21545571 -2.5831652 1.3978655 1.2242122 -1.2525291 -1.4258397 0.72370625 -1.9543554 4.841504 -1.084686 -2.0169628 -3.9960861 -0.565797 2.1578348 0.78478324 0.9386902 0.73219264 0.017771848 -4.5663347 -0.09297506 -2.7174702 -3.226612 -3.3503728 -2.3635101 2.8063543 0.535347 0.30379322 -4.6906934 1.6559079 0.08028117 -2.188113 -2.8483996 -3.8277106 -1.5392017 3.5436015 -3.0448232 2.4741788 1.4703842 0.0041617453 4.4876523 0.9350774 -1.8251004 -1.9900138 -1.1656389 5.8666244 -5.0392914 3.8135536 3.4812613 0.4934234 0.9837954 4.5623417 0.74748224 -5.111144 3.3646226 3.6369104 1.6527038 -2.6995015 -4.6698303 0.50004876 4.6724854 -0.6415114 -1.6200526 -1.2754365 2.4599206 7.108134 -5.3612733 -0.62325984 1.6343061 -4.9956665 0.21262345 6.2495737 -3.968736 -7.768295 1.7858286 -0.17602874 -1.8763769 1.8344237 -0.73384035 0.6279552 -6.4242277 -1.6880722 -1.1021616 -3.0372112 -1.9955028 3.852455 -2.025936 7.6206007 3.5678742 -3.1991374 -3.1968713 -0.93839943 -1.716126 4.4887414 -0.32486612 2.4665217 -3.3022509 3.345394 1.4185281 -4.594244 -0.47892848 6.2557755 -0.4561295 -3.833298 0.57747674 1.4816178 1.3497508 -5.0789475 2.5681484 -1.7518253 0.5166499 4.687472 -2.8465085 -0.576444 -1.7160863 -3.7544234 -3.0041273 2.6285453 0.15767202 -0.56944937 -0.8254122 -1.1480287 -6.9440246 0.22399281 3.42639 -0.93411493 0.74268955 1.4537339 -1.039026 4.6082973 2.7977839 -0.78357947 5.198595 1.0296406 0.674578 4.061009 0.6387961 -2.8871207 2.100138 -0.80541897 -1.8930926 1.6614294 -4.912103 -5.684708 -2.3780425 -4.759407 1.529195 6.1391373 -1.8759036 0.47953618 -2.2580667 0.5046189 6.455071 1.3008343 -1.8377752 -1.9309692 0.38952953 -2.6734335 0.46898642 1.3095417 -1.4163115 0.9022157 -2.4895272 -3.3063521 0.3157035 -0.9148293 -2.4130995 3.158536 0.17275226 -4.0730357 2.202337 1.8387325 4.4863577 3.4895935 -1.5910144 -4.0334554 0.48034254 3.078028 -2.149236 0.8119862 -5.1168685 -1.004908 -1.6886052 -2.9698236 2.9852529 -4.8347096 -0.7077745 -2.6530843 1.5594133 -0.024641408 3.6762285 1.5804529 -1.2893296 2.1114118 5.1871715 6.5595226 -4.773552 1.9968429 4.5943847 0.7525061 0.8596917 -6.558311 -4.5644336 -2.8578794 5.7957206 2.6540232 -1.7903349 3.0678062 -1.093639 3.7194412 -1.0062332 2.1354532 0.79724884 4.8566895 -2.0355387 1.2594221 -4.155422 1.4479026 0.8614976 -0.8023163 3.918739	Fenfuram is an anilide having 2-methyl-2-furoyl as the N-acyl group. A seed-treatment fungicide used to control bunts and smuts in cereals. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an anilide, a member of furans and a furanilide fungicide.
10887455	4.347089 10.198562 -0.26622602 -5.7332196 -8.070486 -21.468576 -7.0552845 -0.28613803 2.838227 9.627827 15.025344 -13.814687 -3.1827636 13.007438 3.6896424 -4.934125 9.645061 -5.6008415 -27.040361 13.385986 -14.564082 -16.472399 -7.1551003 -7.7023478 -14.658858 -0.73631734 1.5886196 23.122957 -5.966748 -10.554657 1.7574047 -4.640007 -6.786427 16.578423 20.710403 4.4716845 -6.2018514 14.513448 -4.122509 2.1026127 -9.536288 4.348501 8.32319 -3.6346707 -11.909059 -5.813483 4.842662 0.7200833 -2.7258217 20.6441 14.169045 -1.9586453 12.150862 5.5210185 8.484016 6.8899636 -2.026349 7.9788523 -7.3855004 -5.2561903 5.718037 -15.380952 0.73311204 23.732525 -10.946562 1.5000136 9.289345 4.9621625 8.658075 -5.994903 -5.4546027 6.7139606 -13.136734 1.660906 0.6403108 -8.565156 -17.086704 19.824093 7.619695 14.517016 -8.288075 -4.4059258 -3.0619478 14.963015 4.958636 -11.087221 3.5428476 -0.05606339 23.627048 -7.464646 3.8484674 -1.5490993 -5.8195906 6.8436356 -2.741211 6.7359085 10.72052 0.6579915 -2.375233 -2.5838406 2.5045805 -6.920248 -15.625493 0.28346282 3.2782936 5.913826 -11.101166 -12.286278 -5.6918116 14.272993 -18.610632 -0.29388052 0.0066815093 -2.8155684 10.680128 -4.3683815 -0.3432071 10.325251 9.235629 16.625168 11.491995 5.3693686 -10.397722 -8.9904785 13.60982 -24.5699 25.166544 12.7686825 -6.6378527 13.626959 13.397818 -0.9868929 -18.013344 15.225874 17.141336 2.3859015 9.290367 2.3206291 20.468874 12.814152 -14.1827545 -0.61691904 -4.0603595 4.373682 18.681717 -16.541662 -10.457158 14.902299 -9.23698 1.0881937 0.18508905 -2.3133128 -12.506442 2.4151068 6.5780344 1.3874984 14.272489 10.544161 20.958193 -7.870534 -20.840912 3.061896 -12.122742 -6.2353783 -7.5578203 -4.2264295 25.871653 9.943388 -17.897533 -0.10918713 9.152209 18.067379 3.6468186 6.639362 -8.081587 -1.7306869 15.709894 22.24753 -9.970024 -10.379704 -3.3785071 11.673758 -13.936388 5.513337 9.747213 3.1260805 -4.077081 0.85008717 8.725476 7.9025054 11.652612 18.61591 8.648369 -3.6746192 6.822923 -2.510819 14.408261 5.38214 2.1621864 4.402222 -0.7947539 -2.158149 13.315614 16.946722 8.679638 6.7578144 4.980949 3.3461215 6.1756763 14.24997 -2.5063238 -6.89413 -8.095068 -8.420816 1.1330336 8.918398 -2.3458326 -7.3935823 3.162602 -1.4396051 -3.185492 -3.1568484 -11.217987 8.902749 -10.889712 -8.814769 -9.0559635 9.722196 -0.7051048 12.561752 6.6505275 8.860168 1.0668607 -3.3493555 6.191303 5.0720177 16.54073 -0.09121323 -13.913182 -9.904273 -6.954253 1.6470993 1.4785764 1.7691917 -1.5859718 -1.4733002 3.0093067 -2.229228 -9.673402 -5.9675355 6.025923 3.703623 -4.671997 2.8964534 0.7798523 7.2224884 6.870366 -9.658116 -1.136026 4.1388197 -3.555911 -2.55161 -2.3228877 -2.0804431 -0.59487617 -4.8456964 2.390377 -0.036209047 11.704103 -1.5734358 -1.2678831 -9.291135 -2.866838 11.431609 19.66866 4.5565166 -1.6087216 -8.046591 6.493322 -8.381766 -14.387777 -4.13966 -1.3859842 9.051026 12.549291 -8.50887 -6.475876 -7.710806 16.676891 5.4969215 15.929445 -5.4645915 25.641613 -8.447658 -2.685285 -24.145376 -2.28119 -5.0466027 8.115965 9.264429	Clathsterol disulfonic acid is a steroid sulfate which is 16-hydroxystigmastane-2,3-diyl disulfonic acid that is substituted by a acetyloxy group at position 15 and by butanoyloxy groups at positions 22 and 23. It has a role as a HIV-1 reverse transcriptase inhibitor and a metabolite. It is a steroid sulfate, a 16beta-hydroxy steroid, an acetate ester and a butyrate ester. It is a conjugate acid of a clathsterol(2-). It derives from a hydride of a stigmastane.
441384	2.8981752 15.799535 -3.938234 -6.126437 5.8910894 -17.675009 -18.139181 10.745133 3.3891494 14.940021 11.273619 -19.034372 -5.626063 19.428968 8.289653 -5.18576 6.462914 -3.3015647 -27.545033 12.7418585 -17.54698 -10.563263 -18.958794 -8.158627 -11.176616 2.2014198 -1.6178172 14.65327 -0.41938317 -11.108352 4.4637003 4.994267 4.232884 13.831773 17.98895 1.9061978 -0.20024297 10.459562 5.854924 -9.118851 -7.141782 3.4388394 4.922007 1.4045727 -8.795781 -3.108546 8.450465 -1.7590368 0.6247718 13.348758 10.913748 -3.5856907 12.21456 4.8101797 5.3189464 2.7937765 -2.6223416 -0.97709846 -9.952079 -8.770249 6.7157774 -6.016843 5.632993 6.932365 -11.219069 -1.9981673 -0.22041577 7.58392 -0.4322838 3.7399461 -1.7967527 3.2949603 -13.437302 -2.3480368 -3.1285791 -1.0064342 -7.469534 15.811858 8.726739 9.533436 -4.6015887 -8.265549 3.7830994 11.47942 1.1015539 -5.4683623 7.8921304 0.6877799 14.951753 -12.877748 -1.137943 -7.3470345 -0.3315069 0.59281886 -2.4727697 1.5701005 -0.15794498 -3.2752857 -5.9501333 -0.5309713 -2.3663318 -4.5239534 -17.228405 2.1334307 12.943739 -0.7126678 1.7703593 -2.771341 -3.8298755 13.713163 -14.721996 -1.9488388 -0.5155468 -6.983042 19.730103 -12.245325 5.4412713 7.11984 14.603829 15.5954 13.005927 -3.8518445 -22.046745 -3.487263 16.76676 -11.66048 31.529945 5.995532 -7.1597567 13.816914 8.981354 6.5719357 -18.324034 16.53872 23.884924 3.120683 6.689377 -0.91499215 15.496733 16.622498 -1.6074605 -5.795765 4.790412 12.206 15.606423 -5.87178 -12.362421 20.465872 -21.331337 3.1183877 13.804183 -2.318417 -19.580963 -0.11620015 -4.489296 -1.0842277 19.084015 9.375617 12.25026 -11.478852 -7.424421 -6.4416313 -22.390272 -6.7669077 0.6717484 -15.152262 28.152534 7.4221 -6.1739936 -4.719556 -0.5031904 -6.390826 17.169605 -7.963965 5.685806 -3.1543267 2.8261957 2.6827927 3.6127853 5.593212 1.6341572 3.6423197 1.9834001 -3.7511659 17.16466 -3.476601 -1.8025992 -2.69139 0.99793935 -3.438067 21.857239 0.15602818 -1.7528373 -2.9818492 -6.8218746 1.7198788 -2.883579 -6.6237044 2.1601605 0.7966721 9.552324 -11.405715 9.461637 12.774317 3.5674148 9.215465 2.9752486 -8.811777 12.224434 10.978949 -0.71775484 11.944916 2.676154 13.13622 4.402852 13.445506 3.6627843 2.8605328 -8.166596 -8.096844 3.3213794 -27.627005 -10.857212 0.90046954 -9.1883335 -10.005184 -0.5225175 -10.458706 4.925024 -2.876164 -6.066166 7.957104 2.0754125 -3.618076 -1.9133378 7.0306625 12.510111 1.6739658 0.664843 -5.109119 -1.134828 -14.426794 -9.35289 0.8601065 -1.9604629 -1.3857538 4.185832 -3.6513977 -7.093754 -6.6598606 8.8160515 8.469653 9.76284 3.1608818 -0.34366024 9.292818 6.559159 -20.500187 -2.6040564 -6.9677715 -9.68276 -4.0863237 -8.184694 9.426849 -8.591281 -5.4453826 0.18509722 3.027339 3.0757606 8.4187155 -0.44173074 5.662627 2.3487613 1.977757 24.800352 -7.09367 7.709437 -7.91027 -0.82934344 -1.2995306 -2.73876 -9.393361 2.7281058 5.1614738 7.1442423 -13.766486 -3.4527597 -5.821901 5.33616 -5.6378717 3.5609684 -5.8816233 17.250698 -7.426728 -1.5029461 -16.417082 2.3230708 2.588012 -3.5952926 3.9896867	Abacavir sulfate is an azaheterocycle sulfate salt that is the sulfate salt of the HIV-1 reverse transcriptase inhibitor abacavir. It derives from an abacavir.
65373	-4.6143703 4.1767325 1.6943374 -6.1330085 0.02913313 -9.665064 -6.2741327 -0.37158746 -3.376463 2.7577465 9.690631 -10.229501 1.1329478 11.6392145 5.993895 0.15728226 3.2300327 0.58304036 -13.608966 7.464245 -5.5325084 -4.098213 -0.39991918 -8.241303 -0.04379335 0.35249245 -0.29879135 10.321629 -2.8541644 -2.165212 1.946979 -4.0918894 2.123835 3.6307015 1.6736913 4.8472605 -0.45053074 4.244971 0.33834478 -0.6955838 -2.1276143 0.451577 -0.24874038 -7.404559 0.15929274 -6.486185 6.838751 -2.58859 0.82104766 9.8304 6.4319673 -0.007122278 3.3802125 3.7874742 0.18056613 -0.05442536 -3.0759683 -2.1592014 -4.4219804 -2.848084 -5.546808 -4.0069094 -0.7741964 5.735198 0.08252552 -1.5944307 2.4423776 -0.7923324 0.33927047 3.8823574 0.4971092 1.8905429 -0.67404544 2.2810633 -3.1827788 -2.7413747 -6.22482 10.49637 5.5830493 7.463275 -1.6632099 -3.611143 -0.15084977 0.46173197 2.6326554 -1.4770222 1.8845747 -1.5128359 13.485953 -2.790998 -1.1223167 -5.56395 -0.26464272 -0.9985403 3.5782237 3.2730424 0.87745863 2.9157255 -5.3935394 0.08676419 2.177356 -4.373826 -8.019358 -4.9225473 3.151663 2.149172 -0.69104254 -4.1660213 2.8015647 1.8285658 -4.984181 -4.8435097 -5.8095226 -2.0046256 7.9165363 -4.166146 2.2778244 1.3866088 2.148538 5.499312 4.636422 1.9446814 -7.054757 0.17618005 7.797597 -9.449444 5.9951 9.211238 -3.491458 1.4226623 5.652541 1.7353461 -8.884192 2.237587 9.832034 4.4992933 -2.2059405 -2.2817843 8.623341 3.9904878 -6.5303774 -0.78355396 -0.22093377 4.9895806 12.685104 -12.082194 -1.4110664 2.496149 -7.353201 4.2797036 8.559336 -3.2185526 -14.594501 3.420952 -3.1314552 4.096526 7.6029797 3.612557 4.1393147 -6.5218062 -6.2867575 -0.13332373 -2.6106124 -5.5885096 9.086789 -3.8090687 13.226846 4.663242 -3.4560466 -1.2796717 1.1807494 4.159418 5.717942 -2.0121558 0.8502238 -3.190313 8.81901 4.8553667 -9.3377905 -3.7329159 5.7752743 -1.4937334 -8.049466 -1.344028 6.9211287 -1.1548932 -4.28038 3.88032 1.0958773 4.0967994 5.661858 1.1071169 0.31739706 -2.3554559 -5.0761275 0.81442857 2.7713816 -0.8364494 0.584555 -2.1627774 2.136133 -6.9186525 3.8895159 4.2494535 1.6618303 -1.2109141 -2.3637838 -0.73712784 5.382945 4.3039274 -1.843241 5.112321 0.16646264 -1.3931633 2.0611837 1.9693209 -4.7358656 5.5791197 2.8312223 -4.2086205 2.954092 -7.9088593 -5.556694 2.1070893 -9.642914 -1.4115083 6.0037665 -0.3178439 -1.6518611 -2.173437 3.4083104 9.738794 -0.28666022 -4.347939 -1.2241056 0.71010476 -0.57691336 1.5746526 -1.8524787 -0.83673704 0.03558129 -4.3845983 -0.6935798 -1.9182101 3.9536407 -1.6547184 0.67071897 -1.909066 -3.7695544 2.975883 0.84392124 6.928714 3.74541 0.8512029 -3.2920089 -2.9961495 2.2298238 -6.9923315 -0.046228155 -3.4357474 -1.5055212 -6.1763773 -3.489204 3.8794591 -4.824143 0.10378568 -0.5332298 1.2241992 1.9795648 2.7369783 1.5843538 -3.246237 -1.4110783 7.1656613 13.218537 -1.5590572 3.8724732 3.9571414 2.685827 -0.3726092 -9.005886 -6.4681044 -7.3676295 7.227243 10.068517 -4.328149 4.444459 0.5817182 8.185474 0.16183245 3.5364313 1.4973847 9.154334 -5.0008955 1.8641363 -6.579893 0.025163352 -2.326306 2.693247 6.234589	(-)-secoisolariciresinol is an enantiomer of secoisolariciresinol having (-)-(2R,3R)-configuration. It has a role as an antidepressant, a plant metabolite and a phytoestrogen. It is an enantiomer of a (+)-secoisolariciresinol.
91825750	8.893093 24.18831 9.167129 -19.700188 8.10318 -38.348454 -4.499281 20.06049 -1.2624836 15.688197 16.758545 -29.449522 -9.785355 -3.2992172 0.05947669 -13.196349 0.40048033 3.9544394 -49.332825 16.035015 -30.037321 -33.489727 -14.075274 -38.796227 -19.831558 19.386568 6.340433 29.796467 -15.889286 -22.160803 6.0618386 -17.652376 -4.2439957 27.562033 38.030922 15.349418 -15.965036 48.41144 -8.03773 18.789719 -23.80733 -14.29326 -4.2675548 -5.1272097 -31.887321 -1.4996328 -4.4191103 13.766597 -4.2770066 40.503338 32.898346 5.1724467 27.594517 14.967588 31.53973 -19.338844 3.7073689 7.8217144 -8.510266 -12.465101 4.2124453 -39.628708 9.758589 40.803596 10.110552 3.1330047 7.513643 -2.0163598 10.817429 -10.971894 -1.2939608 2.7051122 -29.674164 22.86957 -6.8836136 -2.7584162 -27.12377 27.725018 4.0290575 10.21082 -33.751617 -15.521634 -4.051658 18.963337 11.641467 -10.842421 24.122221 13.811051 44.397392 -15.824792 4.3883967 16.719053 10.706344 1.9068328 -6.366922 -2.7086706 16.927578 -2.1948376 15.053973 11.813614 27.735739 13.561623 -30.65681 -7.9643917 -10.876534 13.349988 -1.2692692 1.7967169 8.715744 34.048756 -26.800276 14.11833 -19.043646 -1.1941046 25.28152 -10.257998 -8.913114 15.637762 30.568602 28.429028 41.244965 12.370642 -37.887978 -7.0762825 17.845741 -56.155415 41.627155 40.45135 -12.1289 25.341825 33.073486 -9.578909 -28.421972 33.146767 41.945335 -4.2459464 18.894 2.7172334 53.127613 12.600524 -23.372297 -0.5189866 -0.5549438 20.231117 54.64899 -47.10617 -13.522924 48.047623 -33.231693 7.693581 19.759607 5.9412293 -31.95922 8.031345 -12.122149 16.830011 40.433277 41.52427 58.14556 -6.4590015 -46.277836 7.529609 -28.30345 -20.677986 25.677872 -6.255384 50.253204 30.303112 -31.345758 17.588495 20.665352 41.300785 7.370368 -1.0969334 -11.218305 -2.7260406 52.107765 30.480783 -29.556032 -40.065548 -6.9609385 7.06212 -26.57688 3.0151947 20.36812 7.1046267 -3.98446 -5.4549913 22.020298 23.375751 15.224254 43.512596 -4.296458 7.359675 -4.81529 9.736711 7.3466706 16.53985 10.148527 6.472878 -22.240623 -8.744271 18.232063 28.498367 14.865068 -16.81044 1.8073156 3.2415457 5.5658083 19.312422 -5.33577 -9.0630245 3.774458 -23.23096 -10.258479 7.1536317 -20.675018 -5.556055 28.899956 -16.400793 -12.574233 13.69478 -12.971701 23.71629 -52.406906 -8.462614 -24.804781 6.885073 -14.161649 23.935415 0.27421674 11.698571 -11.320749 -12.7802105 5.662154 2.0310476 43.486732 -2.193079 -26.514297 -4.9410157 -1.7131715 -7.397823 9.925699 -13.494996 27.114544 9.021616 3.7277038 -13.735863 -14.588884 12.677068 21.505186 3.529881 -8.436478 12.128061 5.709259 3.6725519 16.910656 -37.395782 -20.269308 -2.6042824 -0.6834777 -20.719683 4.2003665 -17.248093 21.764256 -4.36851 6.782136 -10.08487 32.976585 -11.0113 -7.807958 -8.043264 6.1732416 1.8022254 26.760855 37.602074 -12.722059 -26.665674 24.381197 -1.509737 -11.044353 -8.828492 -7.7583976 -1.405132 33.84454 -3.4368749 0.035521477 -10.072478 24.876047 10.291438 28.729315 -1.992337 36.86298 -8.88204 11.971989 -43.995613 5.3981223 -3.2931964 18.904888 21.467386	Lipid IIA(2-) is the lipid oxoanion formed from lipid IIA by deprotonation of the phosphate hydroxy groups and protonation of the amino group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a lipid IIA. It is a conjugate acid of a lipid IIA(3-).
134160265	-3.4746363 2.5603466 1.189981 1.2324312 2.3494818 -9.728847 0.64177036 -0.39166236 2.2668166 5.5135074 0.10382581 -7.125918 -2.912555 4.7851586 3.6058216 -2.072771 2.806814 -4.247146 -15.118814 6.275591 -4.9484286 -5.6716337 -5.8760586 -6.741783 -3.7624452 4.6592164 -0.054270923 4.017313 -3.2547684 -5.3687015 -2.347007 -0.9848905 2.290028 7.5839176 8.793783 0.35506946 -6.7659683 7.916913 2.413392 2.4812045 -4.657022 -1.7039517 -2.6090639 4.6543627 -5.8536224 -0.90373963 0.8716513 2.9873252 -2.1860688 10.877754 4.013563 -0.15991105 7.138478 2.6668131 9.2042265 -0.1949392 -3.055312 4.0769114 -1.3462579 -2.7386231 1.6864234 -6.93475 1.7227663 4.6460247 -3.1123667 0.2615614 0.08199365 2.085635 -2.3166096 -2.3397398 2.4141078 2.9330323 -6.3042655 1.9139863 -1.187853 -4.929932 -8.819723 3.9456327 0.27862203 1.4710835 -3.3444357 -3.9848545 -2.9525292 5.2147417 1.6414618 -0.3830148 4.4517984 2.8341377 4.312918 -1.2587886 -0.75983834 1.495264 -0.10021091 2.6099782 -0.9409712 -3.6709507 5.1419373 -0.026463918 1.0488935 0.591658 4.2292085 2.4052064 -7.0633445 1.1610003 4.198369 2.5320067 1.7036947 2.6159644 2.7789621 4.523025 -6.3201857 5.197972 -1.300734 -2.56785 3.5558534 -4.265963 -1.1605233 0.77121586 5.918502 6.2761445 6.9932137 1.283777 -6.9014416 -4.1892223 4.3422008 -10.123859 10.159652 4.391664 -5.2224336 6.908429 2.7141297 -0.7551297 -3.4089227 8.102513 8.804701 -0.5535273 2.603301 -2.0899417 9.039622 5.576828 -6.9688783 0.99396837 5.633274 5.224912 15.370303 -2.4848626 -4.9642506 8.640743 -9.723466 1.6957322 4.429153 -0.79861075 -6.1199646 2.204217 -1.3971356 2.7716916 7.489981 5.6215205 11.996665 -2.3494446 -10.165969 2.2875257 -5.1743464 -1.2290462 5.760647 -1.1358236 13.622472 5.6932225 -3.3483224 -0.013996996 3.1384773 6.6744175 4.069103 -1.1462874 0.051757336 0.5606424 10.531103 6.7022033 -3.5392766 -3.6469064 -3.184179 2.3663535 -4.0107822 -2.63736 3.672998 -0.31164762 -1.2378322 -5.5549927 4.9442716 1.0883366 7.671476 5.729427 1.1803997 1.7916327 -3.3328025 5.3058987 -0.5473859 2.6199706 3.5739458 -1.1128725 -2.437757 -3.547225 4.8138933 6.360072 1.683347 -3.0459461 -2.650383 -1.4830668 1.9091711 3.2500036 -1.835172 2.2260504 -1.4600071 -2.3152168 -0.34734684 6.0239854 -3.1466477 1.6543102 3.7684968 -5.799346 -2.5654116 -0.8022978 -0.5312691 4.794411 -7.962731 -4.7966704 -3.8535686 -0.99463093 0.5734269 3.0298223 0.6458594 2.8146763 0.015738774 -0.24538937 -1.6174724 1.3895533 6.579218 -0.8624991 -6.1266384 -2.8640254 -0.14659068 -4.102768 1.0634713 -2.3735893 2.3948293 1.6348315 3.7697682 -5.9963303 -1.6685903 2.568666 2.372573 4.1556225 -2.9796736 4.7213407 2.7592077 4.7576575 3.6166186 -11.315465 -5.2429204 -0.2517447 -1.8273541 -5.312706 -1.8101186 -2.4651415 0.5478997 -1.9904858 5.9348683 3.462834 7.284076 0.8865615 -2.0352712 -1.0000584 2.8820848 5.7740245 7.4423456 6.246227 0.17324308 -1.7448488 4.862726 -0.98916185 -3.4831817 -3.2711916 -2.5524545 -1.2280468 9.060843 -3.883749 -0.62784404 -1.5075303 8.670593 3.990361 6.3561363 -2.4944758 8.591029 -0.8802483 3.0980685 -6.4676466 1.0161614 0.70034903 6.371348 1.3535311	Desulfoglucoiberin is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy-3-(methylsulfinyl)butanethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite.
496	-0.9770928 2.2627175 0.21430053 -3.218716 3.6198118 -2.4974012 -1.4011016 3.476141 -2.070939 3.1425004 2.4399693 -3.0072513 0.5355434 -3.0763667 -0.54640055 -2.3574717 -0.30151242 -0.52525103 -5.4769297 1.1561838 -3.5979588 -3.9540324 -3.3773193 -7.0046453 -0.7077188 4.137169 2.7414095 3.4073267 -2.2897317 -4.084927 0.083649255 -2.4825253 0.048614793 3.678031 1.7198395 3.3151567 -1.8623291 6.504401 -0.48930603 4.358316 -1.8679382 -2.7854264 -0.8831671 -0.34196556 -5.091021 0.030874375 -0.5267433 1.7133427 -1.091185 4.5545874 1.813076 1.3820764 2.200664 2.852879 2.6227155 -3.0963655 3.3899055 0.8542947 0.39547345 -3.1671848 -0.02617085 -1.1540148 4.139218 2.834493 0.19530758 -0.11792132 1.7266548 0.531935 -0.48585564 0.5290546 0.6499533 0.85762376 -3.8728764 1.9834473 -0.9218432 -0.60674787 -1.9055762 1.2242324 2.0564976 1.7134404 -5.095733 -2.694224 -2.3248813 3.727005 2.0196643 -1.1987793 0.37946135 1.2650857 5.942496 -1.864298 -0.75798726 2.9260097 0.97468567 2.6687374 -0.6265742 -0.9315442 1.0239587 -1.3306243 1.3019521 3.5472865 2.1484814 2.5894675 -2.2236311 -0.09683423 -1.7415797 0.6176324 0.1374981 0.0953563 1.735413 5.4720063 -4.1804514 0.39878953 -4.2908096 -0.5274749 2.80111 -2.3423893 0.0023146793 1.6849458 0.07108551 5.465731 3.6795774 1.2419262 -3.5990007 -0.21331373 0.9173634 -5.680631 4.1981893 3.3640814 0.17066161 5.173777 5.582479 -1.7905529 -2.5507252 4.1607513 3.3206499 -1.5356725 -0.5665592 0.54892683 8.690205 2.4575756 -1.6516455 -0.9461741 0.9038802 4.341522 4.608611 -7.5918417 -2.9660394 6.469567 -6.102375 1.0996248 2.193478 0.61234653 -0.89544904 2.9196086 -2.5308213 0.48555693 6.0325108 3.9971375 6.386855 -2.0174034 -5.1743956 -0.73980266 -4.0506516 -3.890324 4.8191404 -1.5331017 3.4872456 3.9080293 -3.896323 1.6970667 0.43743575 2.788848 0.5088677 -0.19418643 0.041149274 -1.8196006 7.0835915 4.906823 -7.4658895 -7.30729 2.4490924 -0.66856813 -2.1939292 0.84505564 4.24396 3.3374097 0.0028673261 -0.50083643 2.1266217 2.6114316 3.2118645 4.9130874 -1.0681862 -0.15148392 -1.972511 1.4687197 0.8410932 2.925287 2.4897885 -0.55810934 -3.4911447 -2.9841285 2.2164726 3.7709446 -0.9109698 -2.617067 0.7965064 1.5128498 0.046458088 1.3791292 -1.3793312 0.638511 1.861243 -3.9256907 1.1145506 1.491573 -3.9245245 -1.1926469 1.856436 0.20227261 0.3162156 4.019697 -2.8385499 3.1404984 -6.0724607 0.12794757 -2.3687327 1.9998355 -1.6640555 2.43347 -2.547047 0.934353 -4.469755 -2.6807678 1.1813 2.109622 3.8671317 0.36160803 -0.26110137 0.64030135 1.5431721 1.4078283 1.653439 -0.45205918 2.2880478 -0.38411042 2.2242353 -1.7923948 -1.4323351 2.9378138 5.12596 0.25720358 0.64477783 1.3190112 -2.0936553 -1.9635366 3.2125635 -4.596536 -0.9061512 -2.1483173 1.7419747 -4.18643 -1.3560474 -1.8979384 2.4156575 0.017505005 3.01875 1.1434383 4.962302 -2.2186491 -2.29136 0.554662 3.010032 1.770015 2.8330078 1.3225185 -1.9827836 -2.1251118 1.9018432 0.08975124 -2.6377375 -1.3107738 -0.88510704 -1.1083407 5.817204 -0.7344272 1.0000637 1.4922049 2.99651 -0.32179028 6.270158 -0.72596204 2.7793562 0.34844297 1.053777 -5.6073074 1.9736067 0.8718226 2.6949198 2.5575356	N(1)-acetylspermidine is an acetylspermidine having the acetyl group at the N1-position. It has a role as a metabolite and an Escherichia coli metabolite. It is a conjugate base of a N(1)-acetylspermidinium(2+).
439896	-0.53889847 3.002464 0.7114373 -1.9859079 -2.4803612 -4.632191 0.20463966 1.1776657 -0.65163857 1.1251372 1.8881608 -2.852997 -0.24158943 -0.8438633 -0.71202946 -0.40921625 0.3987246 -0.13094181 -4.7263737 1.9943231 -2.2741492 -3.7126272 -1.3815795 -3.051842 -1.9036357 0.582229 1.2883654 2.1843393 -1.5599297 -2.5677836 -0.63935935 -1.8509394 0.60349625 2.7012262 1.6673535 3.483889 -1.1123577 2.7219236 -0.35373032 3.7291627 -2.258433 0.52960175 0.08995825 -0.73538834 -2.1567674 1.2032549 0.30269384 1.4775851 -1.448356 2.3343894 2.4787807 0.9966642 0.36326718 1.4048845 2.1730494 0.7404413 0.4715 1.1623256 -0.0624746 -1.2690203 -0.22378942 -2.4438095 1.3402269 2.500679 -2.0982962 1.1982301 2.283862 0.5230096 0.42025536 1.0826771 1.5924202 2.854633 -1.5493768 0.104454815 -1.2619793 -1.3475415 -1.7506819 0.672415 -0.19519755 1.5921967 -2.3955417 -2.5211458 -0.48394072 1.4414566 1.6780727 -2.6055415 0.15739343 1.994838 2.599842 0.4646006 -0.090817235 -0.87729704 0.10018677 2.0640128 -0.060712688 1.8198085 0.93315923 -0.63365185 -1.9549687 -0.2412689 1.8282863 -0.03658268 -2.818761 -2.7436285 -0.45938942 -1.3252724 -2.636228 1.5951854 -0.30015105 1.4158614 -0.3380784 -2.1230175 -1.255511 -0.28025427 1.358814 -0.96517444 -0.61227393 1.6788819 0.9087284 2.0058084 0.31294918 0.8321375 -2.8750334 -0.78740823 -0.04662309 -1.1988984 3.1574855 3.840003 -1.1419079 0.7188732 1.8209102 1.5053381 -3.443712 2.0516615 3.8257797 0.43808752 0.07422732 0.44405884 6.2419834 0.3148624 -1.384525 0.04115332 -0.20750758 2.4543626 4.4801097 -4.928113 -1.8590009 2.20881 -0.5400886 1.1738901 0.57363087 -0.16404858 -3.203652 0.34672344 1.2320641 1.39195 4.500065 2.1718378 2.7201395 -0.5579453 -3.4764106 0.6478832 -0.66546977 -2.2517054 -0.41580242 -2.0600913 5.176421 1.1363328 -2.3233633 0.46266833 -0.32422268 2.1921241 1.8553264 -0.4757138 -1.1014559 -0.33036858 4.9486923 4.114065 -1.9846636 -2.9257667 0.41589203 -1.5924628 -3.91658 1.6065012 1.3256156 0.6722681 -0.7435722 0.31837973 1.5052098 0.83319795 2.2670267 2.9389422 1.9478233 -1.2292174 -0.53167737 1.0834355 2.925205 1.0638515 -0.29410338 -0.74494565 -2.415003 0.4402187 1.2878038 2.2611773 0.35317278 -0.58316433 1.2314727 0.71902 2.0243773 2.1132812 1.7746835 -0.11135669 -0.07971297 -0.6097345 1.974352 0.1768948 -2.5960133 -0.38573727 3.339636 -0.2686376 -0.5776521 1.9681996 -1.7871424 2.5214884 -3.7977183 -0.034000784 -1.4571881 2.6446571 -2.2290354 1.3812195 0.6456925 1.4201399 -2.229272 -0.118290566 0.5421589 -0.6856326 1.0620506 -0.67101747 -2.2078648 -1.3785853 -0.1848543 0.42089075 -0.65229565 0.18333752 1.7741174 -1.859871 -1.2082888 -0.074819505 -1.7515596 0.37110877 3.481542 1.0838878 -1.1453089 1.4651049 -0.3520587 -0.8360888 1.3266516 -1.3688921 0.08132507 0.6958145 -0.050739836 -3.3737998 0.26028493 -0.5939052 -0.0140533745 0.19392905 2.242897 -0.29692835 1.6802884 -3.1297946 -0.059798956 0.74425465 -0.25039002 1.256079 3.6428275 2.5172029 -1.2324564 -2.307869 -0.645207 0.028681815 -1.7675425 0.5032755 0.45955372 -0.0120167285 2.8062463 -1.3619424 -0.43390983 0.48995566 2.3351598 0.9513522 3.580304 -1.635007 3.3599713 -2.41514 -0.85361844 -3.264645 -0.39524323 -0.3526589 3.3111215 1.9680625	(R)-2,4-dihydroxy-3-oxobutanoic acid is the 3-dehydro derivative of L-threonic acid. It is a ketoaldonic acid, a dihydroxy monocarboxylic acid and a 3-oxo monocarboxylic acid. It derives from a L-threonic acid. It is a conjugate acid of a (R)-2,4-dihydroxy-3-oxobutanoate. It is an enantiomer of a (S)-2,4-dihydroxy-3-oxobutanoic acid.
456	-0.54761666 1.7524484 -1.2294284 -1.5982187 -1.2558714 -4.34266 -0.6132946 1.5863202 -1.4291351 2.119833 0.81734955 -2.3769007 1.1765592 -4.0569463 -1.195985 -2.2504342 1.0095867 -1.0479884 -3.6909873 2.0811574 -1.1114638 -2.6315453 -0.9442125 -3.6560571 -0.643634 -0.05032432 2.440529 1.9164062 -2.087309 -3.1736164 -1.2654529 -1.3871694 0.97499305 3.669003 0.74005145 2.270352 -0.70714897 1.8774981 2.0838206 4.2445993 -1.97082 1.8956964 -0.69275373 -0.24361466 -3.0124123 -0.50607145 -0.28529873 0.27502257 -2.2862875 1.7983527 2.7766678 0.9898355 0.64917165 2.1218433 1.978138 1.0123723 0.17629017 -0.37438637 -0.30834576 -1.2570945 0.9052394 -0.95234627 1.2751561 0.62249744 -3.6040246 2.8176003 2.4380126 1.5847595 0.3132838 1.7759535 2.393318 3.2440827 -4.7305274 -0.53206265 -2.0537348 -1.2657943 -3.121349 -1.0672414 1.2645899 3.5566287 -2.3488755 -2.9402375 -2.189168 2.8536115 2.4212072 -2.5290346 -1.6159625 1.3621912 0.7944382 0.85188645 -1.4600811 0.5394862 -0.95193005 4.177194 -1.748636 -0.30189186 1.6833192 -2.349216 -2.2535682 -0.67458403 2.5840645 -0.43774164 -2.716956 -1.7573606 0.326428 -1.638615 -1.2409259 -1.0550346 -0.8615807 2.1626427 0.027819663 -1.2185267 -2.701766 0.37391984 0.8326827 -0.7459361 2.118169 2.2971961 -0.0517948 2.0284712 -0.36750495 -1.373487 -0.83390445 -1.0850586 -0.049358442 -0.94885886 4.8153305 2.6165142 -0.38424343 1.4534616 2.9388778 0.41149458 -3.5201225 3.7320228 2.244832 -0.6573998 -1.0451832 -0.03704083 5.192759 1.4085119 0.17988256 -1.6359652 -0.70976615 2.0309577 3.2787175 -3.754646 -1.7280428 2.5712428 -1.7156495 0.46906298 0.31008187 -0.46115685 -1.2101781 0.29307735 1.5265317 -0.1706717 3.600547 0.8245638 2.016409 -1.3772805 -4.529172 -0.6567808 -0.61826766 -1.2732694 0.51804155 -3.0109184 5.2030163 2.7033906 -3.2847414 -1.4559482 -1.5044495 1.0304736 2.7286878 0.31286645 0.62298036 -1.411035 3.2249603 3.361903 -1.3074561 -2.9382086 1.9531052 -1.413692 -2.4758885 1.0216535 0.982612 0.5590174 -2.963657 -0.06633587 1.0069984 0.58464384 4.0898037 1.1939273 1.961128 -1.095995 -2.2162316 0.75071275 3.2797174 1.0448167 1.2333308 -0.727151 -3.836187 -1.5381371 0.37091646 3.1035755 -1.6004157 -1.1426731 2.1949084 1.3910651 2.1858978 2.3436627 0.952026 0.6954615 0.8491457 -0.79385465 3.6144283 1.0702634 -2.9804735 -1.0941349 2.0465832 0.8971638 0.38627395 1.5651911 -3.0013974 1.572898 -3.4402838 1.3787203 -0.30858037 0.9286359 -2.614421 1.8723118 -0.28666902 1.7388499 -3.5592597 -0.6649526 0.5089781 2.2845356 1.1991689 -1.4968644 -1.283401 -0.7723901 1.5780345 1.6429532 -0.4879551 -0.49030387 -0.89682716 -3.2175229 0.36290944 0.071360365 -1.5042312 0.2697015 3.2564056 0.36191386 -0.97540057 1.6732612 -1.5078242 1.5314424 1.7879376 -1.2987916 1.4943179 -1.077942 0.005710682 -3.3596537 -0.43512294 -1.3493482 -0.11115683 0.2034266 1.4027442 2.551584 1.6456901 -1.6757089 -1.5633142 0.78986794 2.453253 2.06146 0.70564085 -1.6734948 -1.1363125 0.29234737 -0.9834204 0.5711456 -2.5916753 -0.068815224 1.0371401 -1.1192105 0.57389736 -1.2631255 0.93457395 0.7113747 0.43454736 -1.4453492 4.252062 -2.2625184 0.57743543 -1.1364398 -0.39569467 -2.388035 1.3535472 0.5845854 2.114934 2.060152	Oxaluric acid is a 2-oxo monocarboxylic acid that is amino(oxo)acetic acid substituted by a carbamoylamino group at the nitrogen atom. It has a role as an Escherichia coli metabolite. It is a 2-oxo monocarboxylic acid and a member of ureas. It is a conjugate acid of an oxalurate.
24965	0.07006046 -0.091936484 -0.15421182 -0.13547897 -0.1129469 -3.3426073 -0.958675 1.4959577 0.40413624 1.7667409 3.2241912 -1.8576086 -1.5733922 0.7405071 1.605551 -2.8109257 -1.2106036 -0.64676344 -2.9480855 1.0997171 -3.3492155 -1.2731267 -0.777083 -0.6988131 -0.09813809 -0.82975715 0.109108746 0.31602025 -2.9365451 -0.38193613 -1.9758825 -1.2462804 -0.5157084 1.9888673 0.1460978 0.9408259 -1.3012006 1.3592153 -0.99291146 -0.24159455 -0.5846828 -0.83207464 1.0420469 1.4968855 -1.1798952 0.9463361 2.5286512 -1.472285 -2.631555 1.0974976 1.5734125 0.45273817 2.553493 2.152481 -0.69705206 1.9562708 -1.7744942 0.27388167 -1.5535344 -0.99202096 2.1091402 0.028366033 -0.6477439 -1.3990909 -1.7983283 0.36324918 1.3541429 1.1506838 0.48625752 -0.030353457 1.0828967 -1.4679754 -0.43237627 -0.8969703 -1.4278715 -2.1338508 -1.7492335 1.3366113 2.7167618 2.3289108 0.98049784 -1.9898163 -2.0531075 0.51655394 -0.22792241 -0.6884888 -1.89789 2.222017 1.3162881 1.2586528 0.15015526 0.18715705 -2.888309 0.7090927 -0.97590154 1.141729 3.851067 -1.1782602 -0.85698295 1.4569348 -1.940749 0.38113728 -2.1334662 1.0927757 -0.012230083 -0.4456522 -0.94515145 -1.7434705 1.2626709 -0.03150019 -4.8013268 0.55149895 1.3591651 -0.9331267 1.8544521 1.2156577 0.47890413 -0.81219655 -0.9377843 3.096947 2.8639212 -0.7917889 -2.529457 -2.6110559 0.87892365 -0.19059265 2.0716171 -0.87525487 0.93236107 0.9935373 0.43763545 -1.0699501 0.3212679 0.9129406 -0.14247876 -0.24849628 3.749403 -1.5507122 0.876092 0.8836778 -1.6844062 -0.14148887 0.03302446 -0.28790623 3.1169105 0.8935611 -1.3120441 2.2027469 1.0511328 -0.82223654 1.3771721 -1.731124 0.88451207 -2.4652007 0.40229982 0.37471715 1.03493 -0.9570174 -0.06770903 1.1717403 -0.011657044 0.3592107 -2.0281112 1.6836896 0.7624606 -1.971534 1.0837233 -0.3393311 -2.1467364 -0.4560377 2.364034 1.0865754 1.4543521 -0.3195317 -0.019645952 0.59474814 2.5480657 3.23528 0.8279969 -0.71600246 -0.32254824 3.2135317 -1.2048658 -0.27217996 -0.15632576 0.8594196 0.05443453 1.3052326 1.3633443 0.5370113 2.0510755 2.9194212 1.297464 1.6121614 -2.276332 -1.5070653 2.4300706 0.33888826 -1.0185962 -0.6309953 -1.8988839 -3.6696372 3.0672326 3.4240665 0.43330583 1.0093584 0.081173986 0.903257 1.6245127 2.948321 -2.3925745 0.22212054 -1.2865609 0.7102784 1.1725333 -0.9658435 0.44564715 -1.2506177 -1.5777246 -0.12751581 -1.0222797 -1.0417048 -1.761194 0.8419333 0.03554082 -2.8375247 1.3312132 0.6258897 1.0709996 0.018796384 0.07298446 2.6685686 -0.14290531 1.7932322 0.34345183 -0.19221872 1.0016191 -0.2421726 -0.63375056 -0.7617308 1.3323784 -1.4662485 -1.1264753 0.11767596 -0.35076618 0.7335328 2.8586335 -0.120115995 -0.6122565 -0.28286877 -0.10484959 1.4357046 1.0590993 0.121912725 -2.1330273 -0.16168252 0.12521666 -1.3604993 1.1305608 -0.8456737 1.2564851 -0.93090165 1.4249985 1.2513077 -0.22323443 -1.5421546 -0.40075743 1.8253559 0.5066602 2.048998 1.1437268 -0.5900998 1.1559123 4.06614 3.074197 -0.25652078 2.2117045 -0.73722047 0.9359901 -1.0613656 -1.3588313 -1.3806458 -2.2199605 1.3974984 4.2268286 -2.8043513 1.9744681 -0.43643266 2.3804822 0.860521 4.606961 -1.2222012 2.3357067 -0.8854166 -0.31802174 -1.3332711 -1.2865812 0.7875905 3.1668644 0.66944015	Cobalt(2+) sulfate is a compound of cobalt and sulfate in which the ratio of cobalt (+2 oxidation state) to sulfate is 1:1. It contains a cobalt(2+).
3520	-0.15820256 1.2853444 -1.9456371 -0.3993218 0.8201823 -1.9285998 -2.2620978 0.79531586 -2.1516972 2.528693 1.380369 -2.814473 0.050466985 -1.8603472 0.16564213 -2.305357 -0.16360468 -1.1818242 -3.3805945 0.8978806 -0.60175353 -0.16647014 -0.9298651 -0.8832368 0.33036134 1.0555456 -0.07289815 0.81502384 -0.29546613 -2.4442608 -0.39153618 0.012069451 -0.040539294 1.7820246 1.447321 -0.65142447 -1.3165401 0.084117204 1.1611587 0.48206684 -1.7373955 0.5244937 -0.825869 -0.5884279 -2.2045095 0.10063237 -0.4278641 -0.26913327 -1.1305826 0.7983861 0.40414768 -0.13885222 0.2842719 0.16687672 -0.17433254 0.109493844 -0.28124243 -1.6745731 -1.0896599 -1.4935664 1.123751 0.22378561 1.0310037 -0.7456834 -1.6962495 1.1432465 1.0017009 1.0341989 -1.493424 0.69221926 1.247467 1.5278206 -2.658805 -0.85580134 -0.9726137 -0.36417294 -0.13470677 -0.43408048 0.4952021 2.6241872 -0.6327783 -1.0815152 -2.818676 1.7464211 1.0358168 -0.41726148 -0.2240185 0.37746555 0.02059637 0.47282967 -0.79357415 -0.08412376 -0.7098166 0.72867334 -0.21678127 -0.3937902 -0.59359676 -1.6664901 -0.2946516 0.25880328 1.1020913 0.1468435 -0.56211054 0.38257483 1.0418625 -0.92993134 1.3640121 0.0036071725 -0.3681985 0.8635735 -0.5647597 0.16401914 -0.95119816 0.512618 2.090318 -0.6216576 2.5157537 0.69502914 -0.62990475 1.6466086 0.16097334 -1.2834549 -0.08231943 1.0559318 -1.0652673 -1.2261813 1.6570805 1.6733968 0.7846179 0.5674657 2.8400557 -0.8489506 -0.7448536 1.8444265 0.3396058 -0.7642413 -0.99265593 0.5548308 1.8010843 0.70574176 0.15021813 -1.0985237 0.6356098 0.31725326 1.5254357 -0.6885473 -1.3817468 1.9412823 -1.8648261 0.14301965 1.0089177 0.4517066 0.5689104 -0.32063836 -0.23207001 0.024383537 1.4754483 0.44682682 0.35772523 -1.194185 -0.89527506 -1.5012611 0.21388823 -0.5099902 1.2712048 -1.3952779 2.165944 1.1230241 -0.59254074 -0.18296598 -1.3721662 0.2391341 1.0315078 0.3099413 1.1589326 -0.5481578 0.60021913 0.7209395 -0.8590715 -1.8939162 1.2019168 -0.7684136 -0.72852224 -0.8406621 0.82056475 0.43791503 -0.8975996 -0.7056564 0.74668026 0.7241004 2.6983764 1.3104631 -0.36606926 0.2488755 -1.8720946 0.9333778 1.2624193 0.73182946 1.1997283 0.38670567 -0.149045 -1.715482 -0.29203242 0.5013938 -0.030749299 -0.30774844 0.7777963 0.5580038 0.1218552 0.85254127 -0.32921302 1.5465069 0.24887267 -0.36207658 1.8981984 0.736421 -0.5154721 0.7298758 -0.03177519 0.6342741 0.86371017 -1.8385768 -0.66729087 0.24947067 -1.6010152 0.8596061 -1.3727305 -1.9610597 -1.162216 1.0956072 -0.5141997 0.7152285 -1.9037845 0.6064436 0.13398 1.2821863 1.4998019 -0.13839471 0.70211154 -0.73850733 1.3597758 0.52590144 -1.10985 0.9389142 -1.273944 -1.0479444 1.077525 0.14666168 0.054907054 0.5624416 1.9553744 -0.7069888 0.045192003 1.9724495 0.7139844 2.598792 0.3710268 -1.9976203 0.5056557 -1.3407087 0.097766295 -0.9400794 -0.5176655 -0.14520432 1.0084255 0.28188062 0.74738723 2.2276125 1.1684096 0.3622744 -2.547322 0.24941215 0.8988896 0.30782506 0.040152177 -0.49122965 0.5900637 0.036105037 -0.3779403 -0.47143298 0.7725891 -1.3874782 0.27045685 -1.2584023 0.7110758 -1.2623949 -0.1047965 0.09912631 -0.2276594 -1.1556945 1.1356936 -1.4130791 -0.47693413 -0.30070758 0.3426444 -1.457968 1.0957215 1.1178766 1.0027877 1.431916	Guanidine is an aminocarboxamidine, the parent compound of the guanidines. It is a one-carbon compound, a member of guanidines and a carboxamidine. It is a conjugate base of a guanidinium.
131905	-0.10168148 9.26347 -3.8662171 -5.256528 3.1532907 -7.304449 -12.927575 5.8902073 -7.824866 3.730207 8.449088 -9.387789 -1.6035058 11.63933 2.8163488 -2.422402 6.721643 2.0215127 -10.207701 7.515463 -8.084925 0.18559825 -4.551098 -12.383094 1.211663 -0.26970625 0.6177422 11.531886 -4.984611 -4.963358 -0.27067268 -1.6032984 3.1906672 6.6429896 -1.5275662 3.9101808 5.731857 5.3786693 -2.2198215 -1.3923275 -5.6524005 1.4602865 3.6533315 -4.434294 -2.728585 -3.546275 9.685202 -8.511073 -0.5045091 1.93783 7.537179 0.9461583 3.994793 1.2979381 -5.1737275 -0.8834784 -3.729895 -6.31015 -6.925301 -1.6799417 1.863913 0.07555217 -1.9114606 3.4802217 -1.3876997 1.6588036 -1.2169509 -1.2267318 -0.940315 4.7445583 -0.07729346 1.5698794 -1.0892102 1.6635691 -2.5928414 -2.6051068 -1.8042488 10.34253 10.828929 10.216425 -0.50129545 -8.014673 -0.10864872 1.3837008 1.3645256 -6.091232 1.0399742 -1.2394776 14.002972 -4.3697405 -3.8632848 -8.2736225 -1.627589 1.3817872 -1.4581172 3.7136297 -3.0031967 -2.076977 -8.746853 3.7128274 -3.5707426 -6.013826 -7.5082183 -3.256094 3.2303176 4.0673165 0.53536516 -6.942974 0.48763242 5.3182564 -3.9247742 -4.6802034 -5.4405212 -1.82132 12.122415 -7.0899453 2.2293506 3.0434 1.1366495 7.726561 1.4101433 -2.9706125 -6.786031 1.3020363 9.250508 -9.260902 8.418306 9.864501 1.2652882 5.080183 7.9062233 -0.3543723 -13.682674 5.9204383 9.621152 4.30634 -2.9891458 -4.7598543 1.6995894 5.976378 -3.5449524 -0.2587797 2.7699275 5.862589 11.011281 -7.6875324 -4.548222 5.4885473 -8.574129 3.738887 11.101481 -6.825279 -9.080248 2.2824483 -4.4744015 0.08557238 5.541188 1.5030851 3.4280574 -8.409341 -3.6767669 -3.8482068 -8.944304 -4.882195 6.122245 -7.5347986 14.480495 5.4839487 -5.464413 -4.614289 -2.1865938 -3.641391 9.210271 -1.8949797 5.9520636 -4.298665 4.354395 1.7657675 -10.899317 -0.5859092 12.904158 0.55755806 -6.3852 -0.9117811 7.188719 0.85827816 -7.279727 4.332819 -2.4578984 3.6590624 12.289734 -4.633462 0.6951316 -2.5456562 -8.677871 -3.0023263 3.1681716 -0.78310084 -0.5187284 0.6543673 4.3401074 -11.104938 1.1422932 2.7981596 1.627602 4.129141 2.3112748 -2.156724 7.2905345 6.402265 -0.7720322 7.3154845 2.8659415 1.6554334 9.142533 1.3913443 -2.846262 0.0658646 -4.732464 -1.8619187 7.7887335 -11.13742 -10.635644 -7.799171 -9.7755 -0.5789547 6.4182606 -2.6577532 2.0441365 -2.4581861 0.98831415 9.573758 1.5358473 -4.3624578 -1.3459504 2.7330213 -3.1178093 2.924096 2.7286322 -1.5032892 2.4727747 -7.7329006 -7.581909 1.0965923 -3.6119556 -4.393931 6.2926984 2.2714493 -8.512783 3.7280064 8.362053 8.875923 10.531955 -1.3887153 -9.447749 0.70884705 5.9558864 -6.3774805 1.1415635 -11.429034 -2.479741 -4.195526 -7.518287 6.603033 -8.353027 -2.2217174 -4.614026 0.4506036 2.4460263 5.491217 1.630791 -2.0399377 1.4699455 9.863027 16.563625 -8.409978 -0.12890211 4.379571 -3.6754398 -0.9596336 -12.97417 -7.952312 -7.8126307 8.037887 5.3048654 -4.0016236 5.6226683 -1.8647286 4.177643 -2.5763378 2.6975777 -0.12576327 12.58262 -4.559516 3.134872 -8.6302395 2.331646 0.4846936 1.7452844 7.2069197	4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide hydrochloride is a hydrochloride salt that is obtained by reaction of 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide with one equivalent of hydrogen chloride. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has a role as a serotonergic agonist and an anxiolytic drug. It contains a 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide(1+).
54750155	-0.8581659 1.5830582 -1.4117172 -4.3351965 0.0880758 -5.9970474 -3.0077446 4.677621 -0.5600625 1.3517449 6.102736 -8.477184 2.1384237 9.299727 5.530266 -1.8328041 5.1845965 0.23657969 -10.728778 3.7227755 -3.1729202 -7.79831 0.61366963 -6.152629 2.8441863 0.31495252 0.34542006 6.9536834 -3.3845925 -4.0540123 -1.0301424 -2.7431915 3.6275375 4.4908934 -0.3735405 4.8587384 1.008208 3.6491237 -0.033258542 0.11635259 -2.2522707 0.6367872 0.98539764 -6.88978 0.17726874 -0.48874593 6.7602396 -2.3825321 1.871946 7.8264103 5.4573517 0.22972158 2.753656 4.444463 -1.4408287 1.6835784 -5.723127 -5.1138268 -1.4010575 -0.54888046 -3.402805 -3.468989 -0.77825594 0.35516453 -1.3978115 -1.2404597 1.461645 2.4484098 -0.861007 4.1976075 4.3073545 -0.06326854 -1.0495254 0.24626043 -3.2715688 -4.1739864 -6.345968 7.83692 7.3520055 6.466635 1.2781705 -4.396347 0.47543943 0.6689184 1.5465329 -1.0562586 0.07141606 -0.8415529 7.928828 -3.5068877 -1.9044555 -3.5393004 -0.46101135 0.43425262 1.0049616 1.4445709 1.9411498 1.6552364 -5.166929 0.09959589 -0.45205948 -7.3473115 -7.20397 -1.9924142 3.1488347 0.4896469 -0.5420652 -4.3631024 2.7531166 -0.9766908 -4.164772 -1.5513437 -2.5302255 0.031527907 5.2576704 -3.2405517 2.7980056 -1.6950303 1.37745 7.1708055 4.4312835 -0.15629518 -4.351245 -3.7465677 6.0214543 -6.7423906 4.8265686 5.517173 -2.2046895 2.3203363 4.066956 0.55938405 -7.58763 0.051045977 9.102481 4.712793 -0.9512928 -1.56717 5.8677917 7.431581 -3.2698305 -1.9038467 -3.6768978 4.3856335 9.587633 -7.8348417 -1.3004402 0.9647 -6.0521264 0.41581348 6.7971096 -1.9958566 -12.890788 1.629779 -3.4007673 2.219653 6.2653613 1.80177 0.0047872365 -7.1069508 -3.2404304 0.018855812 -1.8955802 -4.2340617 6.953429 -3.5828488 8.967225 4.5234957 -2.5042617 -3.5978558 -0.4531931 2.7181756 6.886566 -1.387016 1.0377924 -1.4556699 5.275073 2.3409007 -2.9582403 2.4967031 5.4223237 -1.7722727 -8.177793 -2.2763345 3.5199509 -0.90460646 -5.9933877 3.4036696 -0.9047163 3.1897886 5.188839 0.8841702 0.38338977 0.304946 -6.5734906 -1.2651253 2.6560428 -1.7059687 -1.9181836 -2.283534 -0.90071106 -7.084759 1.8551307 2.7235038 -2.8518734 -1.4664029 -0.32686442 -2.598641 4.3842673 2.903227 -0.6908165 5.108708 0.9561227 -0.36149538 3.1078734 0.063288935 -2.1377091 3.7493956 -0.3018277 -3.3736515 0.8787456 -4.4508557 -6.3503575 -1.0657594 -7.1003847 -0.5729263 5.67575 -2.189 -0.39958584 -5.6401744 5.061676 9.075732 1.8217374 -2.950875 -3.591299 -0.17163709 -0.9463841 1.7294021 0.5426647 -2.8636796 1.7265354 -4.024704 -5.1257625 0.22391838 1.8496337 -2.4524856 2.6073265 0.49716198 -2.9561014 1.3206352 2.3181963 6.611584 1.7566903 0.37507826 -4.107611 -1.0501899 2.9031243 -3.9753528 0.44962448 -6.73984 0.9847697 -5.692777 -3.826605 4.186599 -6.92618 0.5063618 -0.27305603 0.44764253 0.05076969 4.050908 2.2281737 -2.3569992 0.7144248 9.762426 7.134255 -3.1708014 3.055387 4.18667 0.89363253 -1.2861753 -7.559233 -4.3196807 -3.8334444 4.969938 5.5778346 -4.0283103 2.9805272 0.3932833 6.9736614 1.2940853 1.9580775 0.5833196 4.924507 -2.535714 1.0341401 -5.0921736 3.1941593 -2.3340368 1.1914326 3.2528572	6-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-4-hydroxy-pyran-2-one is a member of the class of 2-pyranones that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and (2,4-dihydroxy-6-methylphenyl)-2-oxoethyl groups respectively. It has a role as a metabolite. It is a polyketide, a member of resorcinols and a member of 2-pyranones. It derives from a 2H-pyran-2-one.
91972222	5.323942 15.796642 3.6109142 -4.983387 4.013075 -18.073757 -3.3213563 12.644916 8.345617 8.98295 11.927319 -11.022979 -4.693432 10.963807 6.080971 -7.5168977 2.6200798 -1.6211075 -22.90674 7.139677 -13.44816 -12.40208 -17.086214 -6.784095 -13.3994665 2.3604105 -0.64397 11.782633 -3.1750352 -9.738628 -0.010186753 0.6173732 3.18191 5.402951 16.680641 3.6907628 2.9082363 10.6295185 1.718686 -3.4536934 -9.107471 1.5742908 -3.531775 -6.323456 -9.624581 2.8431711 6.435962 0.40231296 -1.6280478 4.9018097 16.418715 -5.2960863 11.107397 7.690641 13.917379 -5.4307466 -2.3186111 -3.058231 -10.121666 -7.7768006 5.1542697 -6.7889447 4.660528 6.064107 -3.4853375 1.9563699 4.3394814 -0.16831477 5.2700334 -1.115251 1.7074726 4.275846 -14.526495 3.733901 -2.2013292 2.141764 -14.582943 7.9105563 3.3064108 1.197144 -4.5072 -8.084611 -1.1596861 2.3237834 -0.43415105 0.28978518 12.648497 3.6835222 9.877061 -6.092434 -3.1420546 -2.1350484 5.0920353 -2.3192015 -6.1301894 0.32050788 12.127378 -0.99122775 3.9305332 -0.66738224 7.2340574 4.047582 -12.134207 -2.0148003 -0.21853723 -2.1446614 2.7767494 -2.118163 6.5659456 12.875302 -11.808666 -1.3527939 -4.668277 -2.419812 15.119877 -2.1022482 -2.8920028 -0.41434553 13.648986 9.340338 15.847653 -1.7566998 -19.82285 1.8859637 9.142437 -17.22085 21.739481 11.961633 -2.0511632 13.354221 5.1448784 2.6565857 -14.888511 13.531678 21.066135 3.1599858 9.45879 -2.3397899 19.45634 13.447755 -0.22832981 -3.392056 1.4967301 11.229387 17.386545 -15.083674 -2.8281 19.374384 -17.26638 2.250641 10.566226 3.1213572 -20.905598 -0.6872041 0.3879883 2.9500117 14.702376 15.288528 15.451452 -6.5657735 -8.798083 2.5423193 -16.108974 -6.5348444 5.5104055 -10.5847645 20.460653 6.302454 -11.365446 -1.6141559 6.7838597 6.5842867 10.477425 -7.68807 -1.4118948 -4.605609 12.812692 5.012947 7.482303 0.06713979 -4.5155025 1.5947613 -4.4132023 -4.4586587 6.715376 -2.4387043 1.2685995 -3.0332313 0.037168138 -4.1422825 10.033931 8.13906 1.8846493 -1.0676104 -6.7879543 2.5980456 1.6526093 -5.180935 -3.9131327 -0.25446966 -4.365736 -6.3382716 8.889669 14.1329565 4.590269 4.8577814 0.7261014 -3.6544657 10.307015 10.927626 0.014872447 2.1467757 -2.1362102 4.089465 -3.1800497 5.947107 3.1551487 6.1494403 9.358551 -1.3886985 -2.7088673 -10.3147 -7.2081394 4.1069727 -8.091359 -7.7700734 -1.3660002 -3.917637 2.9274015 -3.5152225 -4.0056515 7.813195 -0.13565883 -2.6131341 0.061304487 -0.20225456 11.553176 -5.2189684 -2.8175848 -5.6254826 2.9884882 -3.9614942 -3.6105032 -6.344999 9.894112 1.5069911 1.0451814 -2.6169777 -0.2658819 -1.3231844 6.4774218 4.1564403 6.6737947 0.030028567 1.0762076 6.6256485 -0.5131743 -15.554918 -5.2708654 -2.8828394 -4.0948915 -5.5817537 0.28388292 1.4829359 3.1458452 -2.2344837 1.3818207 3.656353 3.684739 -1.846519 -0.32395428 6.2571106 9.740851 -3.5715675 18.054068 6.16911 3.9225974 -10.300383 2.17217 6.0534596 3.6336606 -5.9589486 -7.244737 -1.4191613 8.343758 -10.41477 -1.1864778 -8.262419 5.372317 -2.6102307 9.125844 1.7679178 9.615846 -5.2152233 3.9989069 -8.721914 -5.260944 5.860335 3.2737637 6.122597	9-ribosyl-trans-zeatin 5'-triphosphate(4-) is a organophosphate oxoanion that is that is ATP(4-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major species at pH 7.3. It derives from an ATP(4-). It is a conjugate base of a 9-ribosyl-trans-zeatin 5'-triphosphate.
70678624	1.399312 12.599395 -2.9399323 -19.477722 -7.782631 -17.804014 -4.7602744 12.422494 -1.4575222 20.561966 16.468672 -13.984013 10.641795 10.1092 10.7113905 -16.970324 13.682712 -1.4867295 -39.477615 -6.141189 -2.7679372 -20.486237 -16.810099 -23.503681 -14.469215 -1.7035592 8.005553 40.4212 -11.7137985 -18.182348 -3.0011728 -0.79343426 7.710479 10.193768 30.858957 11.618246 -1.9042997 17.067543 1.8050119 -0.96730644 6.9221478 -4.150592 -2.2877696 -18.101608 -23.17752 8.525154 0.98749584 7.25625 -3.4076319 19.501974 22.719183 -10.602335 24.37832 22.14841 21.821638 -9.003688 -8.956148 -2.173129 -6.549221 -18.579193 14.407994 -18.312145 5.7310815 29.425003 -13.32243 9.549468 9.082989 -7.2322187 20.353678 -3.334528 12.633717 13.128667 -34.77007 8.813392 -7.0513864 0.2616735 -25.314024 11.934678 9.568942 -9.612323 -19.411907 -3.9973583 -9.829981 10.86388 5.815406 -1.3368752 9.979248 -3.3790743 20.888771 -8.034305 -4.206041 8.323714 23.149992 5.5594296 -3.4839787 -2.262077 20.750008 0.030053988 11.378952 -4.901655 14.6947975 0.70453286 -24.342642 -11.061301 -8.552246 11.1083975 -2.7369614 -4.034569 15.539789 16.641602 -14.832037 7.273956 -24.936745 -3.9689014 1.3818611 -13.127395 -12.934398 10.061654 18.324347 30.731792 26.092081 5.415891 9.890522 8.76993 8.259481 -44.404686 30.507444 26.389114 -9.774903 26.753162 14.924834 -1.2594473 -29.401196 23.12816 33.050674 -4.7744126 2.8403184 6.9180913 51.764343 28.345278 -18.82225 -0.12728614 -2.547741 19.708864 26.310234 -58.11727 -9.498744 19.764177 -40.081768 6.4053216 -6.666002 1.2608483 -42.33046 17.028162 9.000539 -1.0089706 24.320627 35.422512 47.597073 -17.654005 -42.093273 9.545875 -15.042636 -21.1287 10.428469 -5.053419 19.135872 27.405003 -23.356897 5.760408 15.219621 30.524725 2.4904876 7.410221 -15.9982815 -9.182449 37.603806 27.073553 -12.949144 -14.266235 -4.783299 1.5022132 -22.02317 -1.568389 22.032793 6.3622055 -8.407639 -2.7973335 2.5659523 4.2139263 5.917054 33.829414 12.756301 -7.700155 2.3247154 8.555309 18.39368 1.5967513 3.8993607 11.6120615 -5.752507 -0.8270408 15.863232 19.937962 1.0645382 -4.896808 5.4268694 -8.4998455 8.237535 7.632288 -12.909832 7.6827784 -2.3848505 -21.794827 7.142188 -1.5032595 4.5916085 -1.1049944 24.660412 -6.4919815 -3.467146 20.901289 -17.965988 15.893557 -31.412582 8.581826 -14.277837 8.566626 0.35480663 9.066162 2.6751657 8.121441 -10.9744835 -13.737606 6.445055 3.8530211 15.719456 -14.497847 -17.874388 -22.181192 -3.9752114 9.694624 0.5789027 -11.80699 0.8056955 8.581711 -0.6980082 -4.156432 -8.975019 18.918509 9.955129 -0.25097448 0.12801546 5.5583253 7.0575805 -2.0584927 12.1320915 -22.833042 -10.466098 -4.6150017 -7.2049556 -27.596437 -9.570504 -1.3328408 4.6160364 13.3862095 13.631505 10.213376 15.700651 -8.819727 -11.117168 -4.086359 12.888576 4.6961637 9.65802 25.337212 -4.077826 -4.368964 13.426695 3.945115 -22.234364 20.102745 -15.370951 -4.9966154 19.584307 -9.563706 -4.455831 -6.9875197 29.523678 17.868916 22.83018 2.8081517 20.565815 3.8004048 1.2457569 -21.83828 1.7065235 10.647605 11.499234 8.442456	N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol is a polyprenyl glycosyl phosphate consisting of N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol(2-).
92899	-0.25617656 2.3993723 -0.69826746 -0.88952976 -0.78565663 -2.8170412 -0.87707764 0.7101635 -0.99479944 0.25654724 1.6607493 -1.8997054 -0.1326302 -0.7223049 -0.55950356 0.21136901 -0.059276193 -0.11150634 -4.289733 2.035695 -2.4842625 -3.2270567 -0.75473267 -2.1615205 -1.5609906 0.9202833 0.3558355 1.3786672 -0.23310012 -1.7598841 -0.58811766 -1.8314252 0.8571717 2.2958295 0.98815936 2.2369902 -0.17970863 1.7471076 0.1024732 2.2967103 -1.7695655 -0.71020293 -0.10745196 -0.7301672 -1.525713 0.57080483 0.16377404 -0.23716448 -1.3507886 1.6035411 1.5440078 1.1009359 1.0199859 1.3247215 2.0165644 1.3899907 -0.08123009 0.83003825 -0.4978238 -0.68895936 -0.29364926 -1.745772 1.9593085 2.4367752 -0.924751 1.1050018 1.9178647 0.3793938 0.057883836 0.59846234 1.1724997 2.3904197 -1.1676555 -0.16401877 -1.0015342 -0.50398964 -0.41234916 0.52502877 1.0923475 1.675827 -1.3503999 -1.1324198 0.27241296 0.7640649 0.7835175 -2.5417328 -0.03825918 2.1209762 2.8455033 0.5442635 0.41440862 -0.5172833 -0.18868881 1.2180235 -0.703429 1.8616414 -0.5277347 -0.17958106 -1.5539086 0.20725456 2.00023 0.032712854 -2.1023946 -2.3506572 -0.14712824 -0.64916545 -1.8815088 1.3505603 -0.48264882 1.2373874 -0.7774622 -2.2289102 -1.0731921 -0.046720445 0.0060314387 -0.4215009 -0.12231447 1.7555802 0.22104572 1.3702989 0.7413616 -0.121928655 -2.250313 -1.0047007 0.3084473 -1.1786312 2.319119 2.634277 -0.7185171 0.14839032 2.2119703 0.2914579 -2.477854 2.221972 2.5576556 0.6315547 -0.11091472 -0.23375788 4.0870223 -0.6818043 -0.33269322 0.22881782 -0.16404146 1.2762903 2.711881 -4.1211567 -0.981778 1.6646084 -0.7692634 0.3997855 0.0027848259 -0.30246782 -1.9890096 0.23806338 0.96517533 0.7961373 3.4427774 1.1034573 1.0019755 0.119572304 -2.0696237 0.47701147 -0.8485196 -1.6287136 0.020274892 -1.3007995 4.2456307 0.9393768 -1.730466 0.54369694 -0.5607493 2.0000277 1.3161951 -0.6023542 -0.24662077 -0.90526515 3.9013996 1.7352861 -2.2500908 -2.8769774 1.1571676 -0.5306997 -3.2993095 0.7092456 1.9329897 1.3054957 -1.7492508 0.4229832 1.2158365 1.1242801 2.4299393 2.6565125 0.75398576 -1.2893057 -0.3995334 0.40227363 1.527683 0.42478064 -0.18766552 -1.0331744 -1.3286996 -0.1931769 0.8543437 0.7637054 0.4137652 -0.6603267 0.3001244 0.5815421 1.1760359 1.0986445 0.56461966 0.48643762 0.87918544 -0.5201035 1.7162169 -0.014632769 -2.6606507 -1.3874404 1.5831401 -0.17880645 -0.19482988 0.78706753 -1.1026367 1.7083219 -2.6389222 -0.19768378 -1.1239374 0.48150152 -0.8669634 1.0817597 1.0065047 1.3618957 -0.5566976 -0.14188103 0.9601113 -0.0835074 1.2015811 0.0451877 -2.0148745 -0.030535668 -0.31927407 0.38244265 0.17642847 0.8531432 0.9524799 -1.5426283 -0.23367935 -0.19799978 -1.9821906 0.14082953 1.8528055 1.0286901 -0.56701535 1.2674375 -1.1210737 -1.3204331 1.5737938 -0.68863124 0.29915363 0.45990145 0.82542825 -1.1114942 0.3826105 -0.62589204 -0.07350358 -0.18799171 1.5629165 -0.6903594 1.7955856 -1.6022935 0.14523563 -0.10069752 0.0068742335 0.9763731 3.0969076 0.52277493 -1.0108875 -0.8049703 -0.82781255 -0.405892 -1.7945172 -0.53147537 0.2523864 0.8778925 2.2929354 -0.007573341 0.09116496 -0.083615795 1.082821 0.38347512 2.3384001 -0.48570442 1.6038424 -2.6085382 0.05412194 -1.2842466 0.14434944 0.58625823 2.1217005 0.588643	3-chlorolactic acid is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is replaced by a chloro group. It is a 2-hydroxy monocarboxylic acid and an organochlorine compound. It derives from a rac-lactic acid.
656615	3.9039552 5.6673307 -3.4926586 -1.874568 -4.589316 -5.9676347 -6.329972 -0.04484395 0.97539943 9.763532 7.312651 -7.508278 -0.39142424 10.193943 4.200942 -0.7583075 10.011667 -1.1155242 -9.50672 5.128843 -5.685508 -10.197876 -8.075749 0.15950242 -6.1724715 2.5374672 -1.1243949 13.418502 -1.1991206 -7.9492607 -0.59086865 0.54182935 -0.5133008 6.223224 7.852302 1.9818462 -1.0235863 6.5321636 -3.609354 1.7938803 -5.335286 2.5602405 12.301783 -4.3502755 -1.6011238 -2.1569006 2.0349169 -3.2581651 -3.5829468 4.1833587 5.85401 -4.46694 4.9488707 0.13244604 1.5166394 7.3462644 -0.84891295 4.5500016 -1.5897437 -0.2981752 7.2043858 -7.171379 -3.6106882 9.31563 -3.0443575 -1.9130597 2.313522 4.9727173 1.9247586 -2.7715974 -3.3045883 1.9764057 -6.445953 -0.3597675 5.2416983 -4.881829 0.34604838 8.843498 4.277253 5.5843616 -1.6632266 -3.1961637 -0.34624282 7.962341 1.6656461 -7.0880876 3.9792004 -2.6290038 12.005553 -5.136761 4.5221334 -0.5463824 -2.349635 1.4476652 -2.3211176 6.336562 -2.0894618 0.65044427 -5.535604 -2.3822997 -0.81928194 -9.91804 -9.17955 -0.599554 5.218855 3.467848 -4.953828 -9.070774 -5.4348955 8.000593 -8.359093 2.3695178 2.2105002 -1.2333096 7.2705703 -3.259866 0.46459022 -1.7415483 3.2077525 7.344883 2.854586 2.3766582 -5.209939 -2.8002963 8.164112 -10.148423 9.203038 4.630005 -3.4168854 8.217046 4.389628 2.3197393 -9.075001 0.53631645 8.594615 4.2989936 5.047517 3.7837486 9.0505905 6.577814 -5.035547 0.1556589 0.2068323 4.960828 0.8964372 -6.8245277 -6.6939697 3.2005951 -3.5832403 -0.0552168 -2.484275 -4.222672 -8.665872 1.9122168 2.5153265 -1.2127414 6.1250653 4.363763 5.7647557 -3.1601858 -4.3779955 2.764893 -7.3678193 -4.1990166 -7.9420342 -2.7610903 9.149383 1.846569 -6.9010415 -2.3841417 0.095066614 3.8005097 1.7256589 0.69863236 -1.0526035 -3.5058112 1.0538139 5.9906964 -3.081775 2.840127 -1.5676317 4.6610417 -9.851851 -1.5690848 6.8118024 0.6620355 -7.383667 3.8771505 0.8059428 2.802229 8.633054 5.864143 4.278002 -5.851194 1.5467459 0.6035615 9.838601 0.01550252 2.0168512 2.2899225 0.6073841 -1.9569025 4.4822307 7.189657 4.0073223 5.0643306 5.129533 -1.7730768 2.6930346 5.881381 -0.88127375 1.7851075 -2.629541 -7.7287965 5.210561 -0.82840526 -1.5114589 -3.6932428 0.83856183 1.330353 4.81742 -5.2136426 -5.060809 0.847677 -1.7579901 -6.61425 -0.8460587 1.1423856 0.6629781 3.5980597 0.31701848 1.4003462 4.4554353 -5.0485682 1.3836676 4.0482917 4.1132307 -0.21800184 -2.4307435 -9.749019 -5.1110816 -0.82657665 -6.5151067 3.2339048 -6.5016165 -4.7866836 -0.4151727 5.0451994 -4.328914 -5.21416 4.087904 1.7137641 -2.9428546 2.7673233 -0.38160813 5.1374383 6.3582997 -1.7580272 2.4369595 -0.5027925 -6.0391464 0.15689386 -4.8857017 1.3158557 -5.906616 -4.8371315 1.7521422 -4.358533 3.0837097 -1.8952991 -0.7143884 -0.04431393 -3.7766597 8.479628 7.2521906 -1.8976569 -2.5191064 1.664067 -2.5991921 -6.9382734 -10.340621 -3.7730367 0.72265816 2.614152 1.2925463 -5.786025 -9.6514015 0.7748261 8.643067 3.9621725 2.0840979 -1.3935219 11.484737 1.3048183 -3.6970413 -9.493202 4.1653185 -2.5779543 2.286335 5.9440575	Canrenoic acid is a steroid acid, a monocarboxylic acid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a canrenoate.
10975004	-5.946112 15.591388 4.571081 -9.644882 -13.146885 -29.411724 0.89871264 -3.0856802 7.561983 6.912624 9.047094 -8.030329 -10.0716305 0.8484135 1.5582193 4.686108 9.85971 -9.827135 -33.043564 19.646208 -11.310808 -34.37507 -18.411655 -9.813366 -7.735752 5.741443 11.914501 14.5382185 1.3684438 -15.502666 7.8401966 -15.582068 -0.78943217 17.160488 19.8527 10.256412 -9.47101 15.906698 -2.407076 4.861288 -16.116972 12.571455 7.7729306 -2.5723202 -8.200565 -0.10755558 -1.1109283 13.0707655 -13.375613 25.69471 17.269798 -2.7430685 11.969764 8.768507 14.624951 7.080667 1.9765693 26.370565 -3.2810547 -6.225935 15.016054 -14.086075 8.8723345 22.056932 -14.953723 -2.4806304 18.797768 5.416507 1.7383175 -8.501285 1.0776743 9.515641 -23.074772 -0.5694331 -0.38776582 -5.25281 -19.078089 14.644639 6.259165 9.151943 -21.106138 -14.725455 -6.8056765 9.964551 14.367919 -14.266594 10.8862 5.268694 21.377853 1.4931055 1.0551801 -3.2236836 -1.3289474 13.110491 -4.620592 14.151866 12.153003 0.62875086 -10.483765 -7.91076 18.458065 -5.2817845 -22.371218 -11.625861 10.866679 -0.8508377 -15.53283 6.3071136 -1.3607328 16.393324 -12.393289 -2.0049825 -2.7981856 -0.9730209 23.692436 -13.908316 -8.621656 14.052757 14.531018 11.667004 4.2141237 6.9059525 -16.527405 -5.622257 16.312475 -20.98907 20.811544 25.101955 -16.521307 13.053693 1.0451722 16.892149 -34.222584 23.781107 33.66187 -2.9126806 0.46720833 -2.7794585 41.393665 16.897377 -8.236198 -4.189888 0.23392448 13.229048 28.70078 -28.321196 -11.786877 23.727613 -10.445999 0.001250729 -1.5376611 11.349754 -23.020487 9.243742 12.248983 4.6587276 30.68378 18.28525 27.278988 -9.876722 -27.895136 -5.8287644 -16.591227 -3.4370394 1.3797848 -6.9630437 38.05808 9.939465 -21.880178 2.5544736 8.7827835 15.325616 15.672992 -4.4260006 -9.17478 1.2161542 37.091488 32.254936 -12.183136 -8.463869 -10.135352 -5.9515023 -21.004498 13.156002 6.123333 3.5918975 -1.9593233 -1.0642842 11.465759 3.421247 17.172823 12.876006 10.032297 -1.1355294 5.2160406 11.205693 17.275368 5.6994424 7.5225 0.45582697 -1.6394937 4.977832 10.371058 18.851273 8.672612 -2.8235748 8.095388 -4.137289 4.304505 9.565855 12.457628 -2.4461908 -7.681679 -1.09112 3.5317445 10.394327 -10.653366 -5.0408244 13.51052 -1.1801043 3.0476062 6.6283474 -8.76477 20.354965 -20.393328 -7.4160347 -11.136484 18.308914 -5.550875 15.482645 2.9737873 5.9216604 -2.7426467 -2.1420476 6.3099914 -3.2066586 7.460739 3.387147 -24.6047 -19.095928 1.796383 2.9123926 -3.885214 -4.497272 14.187609 -4.6570997 -3.5300932 -5.114844 -10.908745 -0.7370837 14.997825 5.9241896 -7.1337695 11.809697 3.4526427 4.403327 7.146131 -12.841219 -3.803898 5.8355107 -8.277871 -13.299603 3.7460198 0.2830297 2.2046826 -3.6581345 12.120718 6.0085063 19.687197 -12.926235 4.6752663 3.3277767 -6.347291 5.795052 22.473734 20.12874 -6.7949715 -8.272184 4.5254307 7.9930654 -7.585242 5.2039557 6.638562 4.8771567 16.399183 -12.156877 -11.808645 2.2802665 17.508524 2.5748732 19.86828 -22.232275 33.84585 -11.637811 -3.7249947 -35.28439 -6.877115 -7.961058 18.03316 12.575312	Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac is an amino trisaccharide comprising two alpha-sialyl residues joined by a (2->8)-linkage and attached in turn by a (2->8)-linkage to a third sialyl residue of unspecified anomeric configuration.
86289228	-5.0140166 18.435337 6.6074085 -5.6923523 -5.3132567 -34.077473 0.8388133 -0.66311055 16.133286 6.4923224 1.3937111 -7.9673004 -17.638824 9.337937 5.957144 -1.3662273 9.688513 -11.603803 -42.519394 20.893673 -12.253113 -27.774925 -19.855959 -9.728559 -13.742804 6.2348156 6.3335447 12.598928 2.1489577 -11.3724785 6.657094 -9.209563 2.0655859 16.03665 29.038713 2.8457701 -8.6106825 19.211552 -0.36872464 1.1834862 -19.684895 7.8404284 -0.48212972 -1.0287488 -6.9632316 -1.1525699 -2.9173582 14.192591 -6.655403 35.2792 13.089935 -4.848625 15.082865 2.9062703 20.814188 3.921579 -3.254319 21.178724 -5.959801 -4.8737864 8.607112 -14.946225 4.8853765 16.890656 -11.250214 -2.8002865 12.889321 7.1051683 -0.76990557 -10.138048 -0.405662 9.885824 -17.128716 5.11913 -0.071151726 -8.673974 -24.617353 20.555796 0.94497764 7.4311213 -18.551977 -12.830679 -6.3879166 6.8963957 12.481542 -8.538249 15.701243 5.9750195 18.81091 -4.4911914 -0.35223484 -4.421798 -2.9950688 5.462436 -2.5613325 -0.7021445 11.432472 4.034141 -2.942032 -5.812334 17.976692 -3.3089266 -23.434038 -4.9625435 16.236143 5.503377 -6.2610908 7.166832 1.191604 8.627426 -12.148112 6.3246255 5.386922 -3.5621388 27.314362 -15.816924 -11.197779 10.311989 17.559471 12.829205 11.339972 8.329629 -22.49968 -5.963388 11.127133 -29.86286 24.79172 18.942642 -21.66007 12.532998 0.22530398 8.804373 -24.81 26.121292 38.43953 4.326804 6.3110547 -4.59484 31.718475 21.024042 -13.595671 -2.1157393 5.895292 10.285489 35.346172 -19.40774 -12.554065 26.916574 -18.457478 2.7281132 10.712112 9.104207 -18.777685 7.3149834 2.368291 10.316423 33.67487 19.57341 30.579908 -8.984219 -29.1435 -0.9420962 -14.481916 -1.7184609 7.8491254 -4.4431252 47.083202 9.142976 -17.926334 1.2280803 11.297241 17.510324 14.4017 -6.3194046 -7.539283 3.3561385 27.160337 25.947489 -8.77799 -4.481582 -17.72266 -1.2818228 -20.45155 4.5695987 4.5029826 -3.7077146 5.28644 -9.149233 9.567502 1.6170523 12.965224 12.314095 4.9469614 9.318508 3.0247645 13.007222 9.754101 3.7075627 4.9272833 2.8175807 2.3834732 0.77237463 11.43123 23.579002 11.111865 -2.3155892 -1.2949748 -2.1025603 0.3953304 13.161533 8.345724 -3.4413464 -12.691519 -5.969859 -5.219637 12.8315325 -4.9659047 -0.09989885 10.58471 -7.8234544 -1.8224922 -0.6002618 -1.3712668 19.965946 -13.289185 -15.638132 -15.095378 10.668084 3.1882024 10.548376 1.2506444 5.4278383 3.4028323 1.2040083 1.0050501 -0.9475125 16.879402 1.8159653 -24.879147 -14.991418 -4.294703 -2.4717925 -2.4556055 -3.6111062 18.395283 1.3556398 -1.0202391 -10.145352 -6.304898 -2.9424024 11.043445 6.1352797 -10.190036 12.114458 10.663113 10.219356 3.103407 -23.53983 -8.748139 8.212105 -12.158569 -11.645364 6.1780677 -0.6004004 4.595297 -6.913464 13.348939 6.599506 17.875046 -7.474915 3.4488254 2.0733466 -4.130199 1.4239011 27.241348 26.63641 -3.97625 -11.549558 9.620089 9.643773 -1.0531422 -1.9252923 5.236243 2.5990195 18.602684 -14.857416 -14.485907 -3.2225718 21.696924 5.2326703 10.386095 -15.122358 33.761463 -7.4555593 2.9156387 -29.962965 -5.655078 -9.520608 17.019129 9.072636	Alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-Kdo is a linear amino tetrasaccharide comprising an N-acetyl-alpha-D-glucosamine residue,two L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence. Corresponds to the icsb and lpt3 mutant of the core oligosaccharide of Neisseria meningitidis.
121232663	0.0006700484 0.27325618 -1.2988089 -3.7706866 -3.0795815 -0.21069224 -1.9248703 2.151901 -0.5165265 4.7215586 3.8237343 -3.2507358 1.0014417 2.403895 2.2539792 -4.4778833 3.8658938 -0.38530183 -7.927754 -3.9103062 1.3222454 -5.965853 -3.1946702 -3.2908418 -2.7693186 0.7618487 1.4814304 10.001988 -1.825141 -5.1725254 0.1422862 -1.0586897 0.1754838 1.6911372 6.306522 2.1305287 -1.3122766 3.1533859 -0.7573107 -1.6738366 2.8611445 0.105863065 1.8546162 -5.443058 -4.34472 0.81090873 -0.85290444 1.3756875 1.0218619 4.331624 3.0790424 -2.9863145 5.613871 4.3434935 2.3765187 0.8584541 -2.127651 -0.30157486 -0.6793435 -3.5562358 4.7218223 -3.8614233 0.5282719 7.4867487 -2.6924074 0.08703861 3.2608395 -0.11371416 3.826239 -1.1090285 0.83409464 1.2048956 -7.125818 0.73057413 0.42491296 0.015031107 -2.599934 3.5232358 2.471411 -1.5646644 -3.0846488 0.65026045 -1.7015669 3.6911943 1.539439 -0.43256032 1.2300609 -2.8977325 4.4380693 -1.8175609 0.11389163 1.4759847 4.7997146 -0.38236892 0.14469452 1.1427706 2.8428996 1.7056469 1.5849904 -1.9948168 1.7295431 -3.1499226 -4.0848465 -1.4757956 -0.8942265 4.162896 -0.6945676 -1.8368237 2.5362256 3.0527484 -2.4820294 2.3236492 -5.755042 -2.4162118 0.33481944 -2.9478676 -1.7238208 1.5975188 2.997254 8.156262 4.318515 1.7330744 4.8687854 2.296694 2.1130185 -10.069083 5.8515863 4.2903085 -1.858829 6.20054 3.1433508 -0.90962297 -5.8065805 4.572532 6.441564 -0.6152324 -0.18519148 3.4578972 10.491544 6.3930316 -4.425987 -1.1137838 -2.0843127 3.9348738 3.172555 -12.412286 -2.931687 2.3457942 -7.7517614 -0.32328415 -4.169922 -0.73074955 -8.839153 3.9764621 3.0250015 -1.666276 3.4382994 6.6714854 9.386417 -4.8028736 -7.894773 2.0501797 -1.376249 -6.194567 0.33479887 1.1087871 2.750762 6.4519286 -5.8319874 1.0026608 3.311173 7.1413374 -0.7010652 2.4258096 -4.795052 -2.2412279 5.198107 6.6154857 -2.7801743 -3.5248752 -1.2005137 0.70023185 -5.5240355 -0.5545193 4.3000145 2.3407578 -4.388871 1.5492465 1.5101857 1.6468796 0.93612427 6.8617907 1.2281065 -1.5078369 3.1477911 0.27516603 4.998268 0.8386206 2.1687253 3.3490112 -0.29405794 1.0604222 2.1075196 5.002775 -1.3029987 -1.5942146 2.7226083 -2.457931 1.374169 0.19736129 -3.2683854 1.5541273 -0.3684298 -7.496894 2.549402 -1.2064775 1.9352243 -0.8100236 3.2752962 -0.511226 0.8893696 3.0707433 -4.3049617 2.8984194 -6.6783276 2.3806605 -2.2032208 1.9119141 0.06122458 3.12087 0.94709593 1.4007161 -1.3876009 -3.5264995 1.6060084 -0.077052906 3.1289134 -2.6316655 -4.3082676 -6.821995 -0.7546101 3.1367111 -1.5463922 -0.988323 -1.6867054 1.435563 0.13372405 0.6389509 -3.320941 2.4456403 1.8030654 -0.1451836 -0.9920459 1.3608326 1.3821377 -0.36282834 3.4152493 -2.9140952 -2.0819614 -2.115125 -2.1753602 -4.8246756 -2.792633 0.970813 -0.11695573 3.0561547 1.5843537 1.4930522 3.1599383 -1.525467 -1.9383358 -2.998886 1.1573291 3.2008042 1.5798746 3.4989314 -0.5340245 2.205932 1.8284308 -0.48185775 -7.4856086 5.0260386 -2.4231267 0.06293923 3.5131514 -1.3618041 -3.4863112 -0.051004156 7.9469633 5.352832 5.6582 0.9813865 6.0654006 1.2477334 -1.6379905 -6.292787 2.1249845 1.4636385 1.3745834 2.7856853	3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2,2-dimethyloxirane is an epoxide obtained by formal epoxidation across the 2,3-double bond of (6E)-2,6,11-trimethyldodeca-2,6,10-triene It is an epoxide and an olefinic compound.
9802422	1.2415938 9.474488 -2.6351612 -0.15784746 2.3251574 -10.365469 -8.243018 5.5256867 6.7716627 5.9894247 5.3688335 -8.8612585 -4.3270373 12.996895 4.571315 -2.3602371 3.3007865 -1.6214123 -17.190918 4.769136 -6.4704237 -4.5656133 -14.4935465 -3.0472078 -7.3952904 1.3400697 -3.7229054 5.482797 3.9146042 -5.2750854 5.055476 0.38233382 4.6826706 7.0732074 12.384653 -2.012375 0.79994756 5.3967595 2.9189932 -7.9975147 -6.0057726 0.18262133 -1.1981627 -0.09714651 -5.721994 -1.7983396 4.56556 -0.013522305 -1.6761799 6.112056 8.050579 -5.269852 5.633272 6.0887985 4.8996315 -1.7926333 -2.4982727 -0.65527517 -5.0506067 -2.9266758 1.785948 -4.001164 1.6522534 5.492917 -4.1780696 -2.3280504 1.978185 3.3258123 -0.9717201 -0.21167219 0.3720816 -1.581008 -5.226269 0.057966597 -0.031886302 2.317427 -6.0606704 5.2084975 5.6891327 1.9137938 -3.103392 -5.409288 2.3302898 5.5921955 -3.4243534 -1.4664193 6.5636125 -0.32511705 4.2407556 -6.427757 -0.32069975 -3.511732 0.98000395 -3.7943597 -5.5766234 -1.3861047 3.0425735 -3.5059617 0.6896923 -1.9755166 3.4202242 0.14939572 -9.951783 -0.09655318 7.7759395 2.4810221 4.9265194 2.3706882 0.6705756 4.3953905 -5.1754155 1.0221086 0.29562035 -4.541721 13.024313 -4.981347 -1.6536409 1.6236055 13.2312 7.407275 7.371884 -0.48414153 -13.06274 -1.9717776 8.5760565 -8.900954 14.605098 3.9664671 -5.235622 7.5070677 -0.9424272 2.6981378 -10.400276 7.2626224 16.390823 1.4643619 5.7137613 -2.3291578 9.344547 10.193046 3.0505824 -3.8187532 6.3456616 7.6478744 7.6569757 1.0523648 -4.402548 12.966327 -13.383494 -1.2226471 6.483426 0.3264599 -12.498701 -0.3792661 -0.34274268 -0.89358366 9.815166 5.460632 5.103072 -4.5957165 -3.9776757 -2.8828301 -9.884331 -1.6535089 3.3134408 -7.035403 16.43835 4.74528 -3.6387763 -2.7309418 1.6841998 -2.5721846 8.767921 -7.1345606 2.159688 -0.73051304 3.763705 -0.6644025 2.8825762 5.7330894 -4.392059 -0.60775256 -0.85099757 -3.4102564 6.6620636 -1.9103631 0.77565783 -4.125914 2.674666 -4.919616 10.605388 -2.3778331 -3.9786556 1.3503718 -5.509836 2.878225 -2.3865228 -4.90059 2.772554 -1.1203945 4.5071516 -2.373853 4.502724 8.674364 5.0933466 0.44523448 1.6399279 -6.437792 5.541181 3.7870543 -0.32483345 4.0505543 0.22513187 5.006773 0.5458056 7.302886 4.479339 5.528645 -0.23387995 -4.3410745 1.8111355 -16.81252 -3.8597548 2.9286344 -4.462164 -5.4798703 -0.73034596 -8.594966 3.7290328 -4.4437027 -0.8979037 2.396775 1.9989713 4.1477137 -0.41905147 1.120708 4.462695 1.4524647 -1.6132203 -1.8915896 3.014157 -11.179629 -7.3517427 0.6345295 3.6089137 -0.5295608 4.764747 -2.7785661 -3.366467 -3.5940907 7.760306 3.4194336 6.013451 4.7489476 2.283513 6.694901 1.6069216 -12.928721 -4.3739305 -3.6355236 -4.8300037 -1.7263417 -1.5236504 3.1976957 -4.1939616 -2.9214807 0.19937545 2.1785212 4.2503314 3.143495 1.7079148 1.2617947 4.4066305 3.3234348 15.063804 0.45114964 7.0590982 -0.2944965 -2.9220808 2.4053335 -0.04479544 -6.5514674 -1.4873567 1.5083109 3.3185399 -7.979241 -6.2287707 -6.795402 2.3285282 -2.9958878 2.743873 -1.3852797 10.21737 -5.3780537 2.766314 -8.220083 0.7232296 -0.38294724 1.5259964 -0.629016	(Sp)-8-bromo-cAMPS is a nucleoside 3',5'-cyclic phosphorothioate having 8-bromoadenine as the nucleobase (the Sp-stereoisomer). It has a role as a protein kinase agonist. It is a nucleoside 3',5'-cyclic phosphorothioate, a member of purines and an organobromine compound. It derives from a 3',5'-cyclic AMP.
132282063	6.3819375 11.784264 4.406032 -12.042393 5.683788 -10.965435 -5.999336 9.862603 -9.292107 8.80514 15.153976 -13.739928 5.5447235 0.40853545 -0.9044858 -8.798153 0.856184 11.75507 -23.267847 1.5263798 -7.7050424 -7.9729695 -0.5757533 -20.96452 -9.491568 13.11295 -0.26408237 21.192228 -11.621667 -13.73791 0.7299355 -9.7483425 -3.8525655 10.681265 18.224148 12.493322 -6.861457 27.77253 -2.6033318 11.081994 -4.1031914 -14.581497 -4.7314596 -7.666127 -21.81096 2.7270753 -0.30610433 4.4025826 -1.5138843 8.833294 16.490835 5.1399517 13.783668 8.532127 11.473609 -15.243098 1.1363881 -2.2733319 -2.028946 -9.413578 -1.8207098 -20.31368 3.637626 25.092749 8.481534 3.3884625 0.9276664 -4.2411036 11.437154 -6.943462 0.8525374 -0.2890736 -12.32319 11.863124 -2.5625377 4.3856506 -8.868172 13.725364 5.1127415 6.3462133 -11.512485 -1.3495688 0.65854424 13.705786 2.2462342 -0.6162394 8.072973 6.7127147 24.919107 -12.914986 2.06563 9.912583 15.210384 -3.7495685 -2.8509939 -0.69809985 7.7710624 -1.0650239 12.297592 12.364177 11.301942 8.528867 -9.083093 -1.7774755 -19.903486 8.648464 3.264834 -3.0432336 9.302048 20.553022 -11.641953 6.5512433 -20.407024 -4.077346 4.523504 5.274541 -6.6559167 8.261517 11.881466 16.80018 24.912165 4.3352113 -10.73267 0.22858171 10.065566 -37.391655 19.829786 25.87275 0.07457298 18.471094 21.8738 -14.0064 -10.015393 9.311314 16.65343 -3.2417972 9.189803 5.454408 27.977312 4.5324535 -12.559157 2.9661167 0.7370349 8.767696 23.646597 -30.744677 -6.8398423 23.534967 -19.373981 1.9687173 6.4920635 -0.15945311 -20.099346 5.13252 -9.940036 9.153158 9.830661 22.329271 32.3596 -4.5221815 -21.358768 8.480944 -12.958816 -14.206045 17.034044 -0.535874 11.852157 20.623768 -10.54686 14.92631 12.534969 19.998594 -0.81458074 4.6268277 -4.3341484 -1.0822682 31.382742 9.156383 -20.448393 -21.519382 2.4283824 3.9208808 -10.1119995 -2.1879735 15.337426 8.804506 -6.666546 2.1064408 8.169751 14.586567 7.3605833 28.097971 -2.3621385 -3.9346056 1.0897332 3.3290477 4.897633 12.63109 7.990105 4.3691673 -13.564703 -1.5607547 7.336795 5.496924 6.9811044 -10.101913 1.541415 -1.6258807 3.3263113 3.5684383 -9.591666 -0.6088635 8.341102 -17.360054 -0.56572175 -0.94662184 -8.993306 -1.6513216 20.906204 -6.3581443 -7.4941063 13.478229 -11.736579 8.867092 -34.281578 2.301261 -12.507657 0.5081904 -8.625582 11.446912 6.6278296 7.0122275 -9.238224 -11.751211 4.2212057 1.6781404 23.988136 -2.5264015 -12.384369 -2.5551867 -2.6983573 -2.645663 6.9231386 -6.618368 6.4121137 5.7896323 1.6387553 -3.1095004 -5.971396 16.602156 10.869303 1.473192 -0.096143216 2.2086413 4.225573 -5.113139 12.7219305 -14.769115 -12.834618 -9.063156 6.10005 -11.587999 -3.0290122 -10.147907 15.0117655 0.35976303 3.6587267 -11.195514 14.4733515 -7.152368 -10.498237 -5.274754 5.8063917 3.3265896 4.994911 24.698072 -7.0051126 -9.859066 13.692099 -8.872948 -7.8686566 -0.89165807 -8.809214 -2.6553464 16.050282 8.3228445 5.8505373 -6.7814627 12.086694 9.703491 16.405882 5.0203886 12.44255 -3.694241 10.7354965 -12.698978 5.0140347 4.2701783 7.335294 10.389974	1-hexadecanoyl-2-[(9E,13E)-octadeca-9,13-dienoyl]-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoyl (hexadecanoyl) and (9E,13E)-octadeca-9,13-dienoyl respectively.
91729	-0.40474114 6.502429 -5.2585015 -5.0571704 0.8082843 -5.3251977 -5.614469 3.8001742 -1.2054006 3.2974102 6.685095 -6.1124444 1.7511058 7.867236 3.7568748 -5.2976913 1.6968917 -0.13495843 -10.445298 6.386636 -4.3047748 -4.5286856 -0.6196499 -5.8907404 -3.4652364 -1.4128971 1.2145678 5.917525 -4.5939827 -4.2580595 0.3221206 1.663027 1.8628433 9.650737 2.1688075 7.1756206 1.3756298 3.3237398 1.9310627 -1.3051492 -0.514271 4.185742 -0.8560614 -1.8885818 -3.8854713 -2.6553147 8.21273 -5.896703 -1.0307937 4.3439755 5.4970455 1.8411964 5.571902 5.460013 2.1016438 2.1425295 -2.0448687 -1.0605216 -4.4345045 -3.6026278 2.3108137 -2.3319523 1.6412989 3.5995584 -6.3442755 0.6500007 1.1594726 2.8603911 -0.8231227 3.3757272 3.3238885 1.4739854 -8.235583 -2.1513247 -5.3342957 -0.085509986 -9.242677 5.1874857 8.106831 9.62286 -0.7217531 -5.3209615 0.5909957 3.7003012 -1.0734347 0.1905297 -4.0377855 1.9098158 7.7873716 -2.2415488 -6.8667493 -4.570303 -1.8828046 4.943685 0.39114946 2.3740525 4.9501014 -1.8054302 -2.7761526 2.9365427 -1.1481564 -6.2260523 -7.1565228 -1.2534801 1.6135283 -1.074967 -2.232457 -4.7287326 0.04051276 4.578498 -7.7251635 -2.4668987 -6.523872 -4.7027164 4.0294642 -2.543749 4.7401614 4.8757863 -1.2386515 9.205532 6.429188 -4.6956744 -4.6658564 -3.1675522 9.282987 -5.2040763 14.449263 1.6366305 -2.16788 6.374024 6.10293 0.35681602 -9.770798 6.0105333 8.5574875 -0.07319879 -0.014996156 -3.5911198 7.147585 7.9408903 -4.9449396 -3.6477501 -3.577895 3.0289512 8.167189 -7.4825997 -5.919709 5.94816 -9.476616 0.90014637 7.208403 -3.7355566 -7.021486 1.1123248 -0.6328027 -2.1515205 5.268349 1.0407583 3.356469 -8.087221 -2.565492 -1.8362212 -9.664585 -0.7534742 4.217485 -6.771871 9.4466305 5.4547296 -3.3746161 -2.793228 2.2183263 -2.067404 7.609079 -0.13449362 1.9498845 -2.0119643 6.310151 4.92485 -2.432869 -0.7833137 5.233634 1.0071824 -1.3894219 -0.4043262 4.6653075 1.076311 -5.0306554 4.489257 -0.5264189 -0.836925 10.754991 -0.1400721 1.7263539 -1.3399127 -2.2374237 -4.6049366 1.1725485 -2.7585926 0.326132 -3.153771 0.81911045 -9.134174 4.006026 6.43037 -1.6299922 4.215297 0.839082 0.120303124 8.628103 5.32143 -1.8838159 7.057897 3.2753344 6.0771775 5.810329 5.3260546 -1.8829725 3.1142836 -2.1302931 -0.4114171 1.3375702 -8.365886 -8.61826 -0.38457936 -6.68859 -1.6092032 6.4542127 -2.83202 3.1101067 -1.8487668 -0.75816584 9.572465 -1.1841385 -5.6590023 -0.1713573 3.7998173 0.6180877 -0.17264944 1.2884742 0.33324024 2.8256087 -4.6489697 -3.0326376 -1.5693339 -1.6891896 -0.3556426 6.675643 -0.1770513 -2.0702405 1.0209134 2.1105888 5.09741 6.3941703 -0.42615318 -6.714305 0.5909158 4.4726005 -2.9467053 3.38568 -5.7440753 -0.8672515 -4.011843 -5.027729 5.194271 -3.4421 -0.30995098 -1.2880433 4.981804 1.3224182 3.5723615 0.38593215 0.6204877 5.238766 8.0282345 9.658514 -7.73178 3.3662367 2.128375 1.2574902 -0.27837104 -6.34871 -3.470348 -1.2781608 6.500738 5.672109 -3.837041 5.8666077 -0.5523412 2.5218167 -4.5288844 5.5810704 -3.8097363 5.8040805 -3.7648838 -1.0552694 -7.024635 -0.7107197 4.8227167 1.783473 2.1874325	Thifensulfuron is an N-sulfonylurea in which the sulfur atom is attached to a 2-carboxythiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. The corresponding methyl ester, known as thifensulfuron-methyl, is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has a role as a herbicide and an agrochemical. It is a N-sulfonylurea, a member of 1,3,5-triazines and a thiophenecarboxylic acid.
135398671	-6.4448795 11.696082 -10.311824 1.7807608 -1.2556589 -10.794095 -3.535199 2.3562095 -1.6773744 4.9631276 -2.3681848 -13.746475 -0.49799886 0.16826472 -5.5224366 -1.9208157 2.7363024 2.9626129 -20.13603 7.549099 -9.746313 -12.062274 -6.50408 -11.31021 -7.5066094 7.0379753 1.1387165 6.106106 -5.582493 -10.113179 -2.4558947 -4.9433455 7.4485044 14.981587 13.196674 5.3604856 -9.741512 2.2628806 -0.85523593 3.8106282 -0.123254985 0.47363123 -6.8320756 -1.4094018 -12.806295 -3.2186933 -1.0456079 10.138157 -0.9711636 9.760792 4.614452 -2.666542 6.60282 6.503129 3.1933162 -2.3704648 1.7359643 -0.60660124 -4.1894712 -5.9576097 -0.78175056 1.3766581 6.684855 8.252362 -9.517654 1.8983376 9.832486 14.894622 -2.6503654 -2.7700083 1.6260158 12.873279 -15.256037 -7.515852 0.34203225 -8.289655 -13.095605 12.506208 10.675054 14.144213 -4.514571 -12.185968 -0.2637941 16.37338 4.469831 -2.3826864 7.0735464 2.4289694 15.619217 -8.208479 -3.4872131 -1.9973689 -0.6038878 6.6541967 -9.909715 7.671431 2.6178083 -3.0697336 -4.7212515 -1.6406343 4.5017357 -4.119599 -15.6606 -4.674691 16.791285 -3.10524 3.3368754 -1.9685062 -2.6469083 16.852476 -9.4924555 -6.458124 -11.089516 -2.0191305 15.150482 -6.974404 5.355323 1.4469082 8.871665 13.452116 7.394805 -4.312167 -20.628036 -5.3703165 12.132395 -16.638102 25.599293 8.992807 -1.6858395 14.710286 15.246365 -8.034615 -12.024126 13.768667 23.22886 -0.074463755 6.684731 -1.3570817 18.150692 12.919689 -2.0791678 -6.2992206 2.020855 14.705195 19.856647 -5.7862277 -8.872627 18.37919 -13.802 -0.18079138 7.1520433 2.5056233 -23.892288 0.82168925 -1.853434 -3.1717377 25.608967 7.229157 11.571464 -13.516978 -11.738109 2.360545 -20.672255 -3.0424657 7.4862084 -11.186764 23.835068 12.985914 -9.212669 -8.226967 -6.8421674 7.392308 12.450463 -6.7745333 1.2965851 -7.6955953 11.658113 15.713731 -4.3536153 -0.7862644 -0.68965256 -4.56743 -8.214818 -8.32109 12.317227 -7.436568 -2.2805092 4.3625526 12.828247 -0.22056992 18.559725 14.049214 3.9266438 -2.993367 -8.697733 9.466347 6.931139 2.5402217 1.9811336 -1.6874515 -3.4816346 -13.246581 10.020872 14.164859 2.3664546 1.8508519 2.735416 -6.6691346 3.1138728 4.973374 7.399469 9.569814 7.042116 -1.6740876 12.36993 6.1049986 -1.7922379 -0.52779955 -2.5804203 -1.6749545 7.0472236 -14.390315 -6.404745 2.4188857 -21.49229 -8.13672 -2.4653437 -7.7600813 -5.2065554 -0.45456177 -3.4228013 7.408314 -0.12842354 -2.5878844 0.8095747 1.2125378 11.936998 0.13385053 2.5783188 -3.210538 4.4711485 -9.920224 -5.0621347 0.84689754 0.75843304 -8.883879 3.0492306 -1.8196529 -1.2394855 2.6771834 18.904137 5.1368794 -6.3338 8.766904 -4.102299 8.287244 12.750233 -17.880905 -1.2288456 -5.0224624 -4.6120615 -13.001047 -12.779459 0.76960444 -4.962849 -1.9072717 6.2597256 6.2732906 11.747061 2.1169045 -2.9149086 0.060840186 0.5668418 6.679537 10.257847 -2.6695642 4.2793164 -0.7382623 -1.2824429 -8.348027 -14.137867 -8.299805 -3.461877 4.0371423 14.587019 -12.150502 -5.4750285 4.938192 13.290859 -2.1902554 5.4967704 -11.659842 16.011578 -4.1023164 3.1910586 -13.65832 9.367841 -1.289319 1.6313372 5.6763453	Viomycin is a cyclic peptide antibiotic produced by the actinomycete Streptomyces puniceus, used in the treatment of tuberculosis. It has a role as an antitubercular agent. It is a peptide antibiotic and a heterodetic cyclic peptide. It is a conjugate base of a viomycin(3+).
45266610	8.108358 19.349104 6.516574 -7.4061465 6.64204 -22.881916 -4.4640255 15.736787 5.0001802 13.129659 16.851425 -13.272788 -1.7930143 7.146706 5.279338 -11.236815 5.1043634 -1.1373062 -30.087526 11.234589 -21.298758 -18.029879 -17.90913 -15.667966 -16.24698 7.3456483 4.027766 16.20156 -8.30096 -15.557532 -1.4208091 -2.9673808 2.172692 15.542691 18.180662 7.8547792 3.9122434 18.650627 -0.0022256076 5.6609077 -13.910098 -0.64359254 -3.317411 -8.364163 -17.195503 1.4295524 8.37386 -0.39905393 -3.7748103 7.180239 22.168468 -1.2506102 13.567235 10.668452 18.211037 -5.355964 3.5973094 -2.7850447 -9.536454 -11.631745 5.870735 -11.968414 9.136285 12.940389 -2.4937034 -0.6608237 7.757085 0.9705164 5.3583894 1.9560823 0.42037404 7.290392 -19.481804 6.703634 -2.146524 1.9778421 -18.066229 6.8873205 5.814502 5.4606886 -8.137208 -11.17144 -1.7127657 7.3931866 2.5285435 -2.3063946 12.621676 8.804102 15.446991 -8.267334 -4.01609 -0.011029795 5.8952765 3.040407 -7.723228 0.9865408 15.35787 -1.563321 6.1011744 3.3946936 9.484984 8.479918 -10.319273 -1.2183965 -3.5075529 -2.8846445 1.1791135 -2.5893795 7.56028 21.515871 -18.255638 -4.8528614 -11.826653 -2.4489336 15.068786 0.6784616 -2.4036741 -0.12159914 13.951251 12.301925 19.36782 -3.1567092 -24.55671 -0.90252453 11.386933 -22.910488 27.920408 15.534202 -1.1280019 20.501467 13.075455 -0.26266506 -17.28104 18.274725 24.01695 2.2961807 8.17272 -0.18719853 26.374306 15.157179 -0.6466371 -6.1763387 3.5929937 16.41719 26.555103 -22.199753 -4.2507434 25.92317 -21.57357 3.2147236 14.461636 1.840276 -22.610462 1.3620504 -5.442635 4.41274 17.809929 20.254333 22.34427 -10.492564 -13.917969 2.7608814 -20.33617 -11.090423 9.570505 -12.315445 26.36733 11.696893 -18.761436 -0.52228045 7.532423 12.768402 10.58766 -6.804529 1.2912494 -6.8788166 23.451519 10.182378 0.7875637 -6.680935 1.9621462 -0.37553045 -7.0845284 -2.7958448 11.7908945 0.36533505 -3.1008728 -2.6181161 3.4315064 0.008183299 14.078197 13.39421 1.9995928 -2.7404246 -7.801375 3.9627419 2.5939565 -2.964202 -3.0365314 -1.7507261 -9.422163 -11.067359 10.972312 17.812876 2.2742412 4.06359 2.8280103 -2.4797764 13.028527 13.616372 1.7730348 2.6261363 0.22039987 3.1370687 -0.60459137 10.68759 -4.7331576 6.7109404 13.118973 -0.04979275 -2.5718675 -7.900054 -9.312344 7.4297223 -16.850054 -10.471335 -3.6886725 -0.28400454 0.47245175 -2.3481715 -1.6067235 12.82025 -5.864914 -7.2459283 2.08798 2.1702547 18.78203 -4.9051924 -1.6278149 -4.2201247 7.78915 0.068584405 -0.9754748 -7.0204177 12.877943 -1.4568594 3.8656414 -5.8000546 -3.4559727 -0.9020807 13.954063 7.4803786 5.7276917 -0.32534382 -2.2703905 7.973467 5.20351 -18.66734 -5.041899 -4.931044 -0.24527276 -8.167228 -2.9242775 -3.8348346 7.497705 -3.686651 5.10484 3.327848 10.392955 -6.28942 -0.11325844 6.033105 14.960401 -0.24008033 21.941545 4.8258357 -0.53619426 -13.079573 0.8702127 3.5197253 2.2892523 -7.1127405 -9.055527 0.45005417 14.1072035 -8.180649 -0.13524859 -8.206451 7.9543786 -4.6430745 17.708603 1.1670679 15.126753 -6.523322 4.448856 -17.307796 -3.3241596 9.219972 6.089699 8.050115	Pentanoyl-CoA(4-) is an acyl-CoA(4-) that is the tetranion of pentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is an acyl-CoA(4-) and a short chain fatty acyl-CoA(4-). It is a conjugate base of a pentanoyl-CoA.
11966155	6.165512 20.677065 4.6896386 -7.263744 7.513891 -25.654837 -2.7356045 16.577242 4.674012 13.668564 15.72867 -15.874113 -0.5819758 7.1684184 5.085464 -8.937332 7.8409305 0.061961755 -34.788727 14.314776 -20.359526 -19.69775 -18.793228 -19.122242 -16.040932 8.5415125 4.739354 19.235996 -8.404928 -15.810162 -0.4186107 -1.7216787 3.798636 17.09766 19.52329 9.327416 3.024127 22.38036 0.29687402 5.7877207 -13.440344 -0.31841937 -4.8207626 -8.455636 -21.61699 0.13637055 6.8455186 0.7636486 -2.4251814 11.740888 21.550135 0.42640218 13.091304 12.813675 19.187992 -6.108903 3.2049189 -1.5301657 -7.7428107 -13.460603 3.9228673 -14.608521 11.92807 19.123428 -4.5281014 -0.7564386 5.588785 1.7578764 6.568892 4.193866 1.0974703 7.7588787 -22.309118 10.47108 -0.95380914 2.4916983 -19.014235 10.350969 5.930846 6.964244 -9.75346 -10.783924 -1.0888118 11.013385 2.9646292 -3.041202 12.400506 7.3720913 18.452908 -11.775696 -4.01301 0.22688888 8.839098 4.651039 -6.0212183 -0.65913135 15.388269 -3.4167068 6.997157 4.1447034 11.25401 9.485257 -13.28995 -2.524045 -3.4240716 -1.5580773 1.5787084 -0.5255702 7.9961886 24.304832 -18.546162 -3.2562914 -14.523533 -2.8371553 13.859276 -2.7461958 -2.5420132 3.494265 13.806517 15.552319 19.553038 -0.6849354 -26.638971 -1.5770605 11.828077 -24.55893 30.612162 17.152843 -3.638595 22.356524 15.835951 -0.52718514 -19.584259 21.389717 29.00157 0.21492589 8.533032 1.172672 31.02226 17.258045 -2.7660298 -5.0827866 3.9090319 18.184381 29.721088 -26.493502 -8.311201 28.242788 -25.251078 5.096529 16.999687 0.7119064 -25.235603 4.5951276 -9.172866 6.8980207 21.864285 22.865007 27.781746 -13.013086 -17.54375 1.6150769 -23.617096 -11.654831 10.174022 -11.522968 31.928226 14.099857 -17.491756 -0.42296213 7.823018 14.162858 12.949653 -5.6845336 0.8584855 -6.1318793 28.301317 11.255798 -5.1898336 -7.299135 2.744814 -2.7980156 -8.740782 -1.1998736 17.898418 3.0826201 -3.3808258 -4.0773625 3.315111 0.37126175 16.762274 14.589136 3.542818 -5.184143 -5.5433335 7.741841 3.774305 -1.3076642 -1.5948362 -2.1598527 -10.73597 -11.085613 13.315302 16.946548 2.8761983 1.3990248 2.7180088 -3.027718 11.663806 14.001815 3.485141 4.172493 2.1105027 0.9489781 2.0768623 12.325634 -8.237088 6.796275 14.632768 -2.1023257 -4.5088506 -5.6325035 -10.104644 10.118291 -20.786963 -8.84701 -7.1681585 2.7818089 -0.4986224 -0.9137565 0.3404335 12.777689 -9.194438 -7.0526977 -0.70919174 2.4977708 20.526995 -3.91589 -5.4422235 -5.0307584 6.200581 0.07804663 -1.1746972 -5.177499 12.656483 -2.5307577 2.1357212 -9.321416 -5.0629387 0.088463485 16.435406 8.1883335 4.176136 0.77862036 -2.5014062 7.3674664 6.400623 -21.692392 -6.832686 -4.6196938 -2.5779228 -11.956311 -4.7811575 -3.7745345 7.835831 -3.5726848 8.873212 0.9690115 10.52781 -7.8759737 -1.4154764 5.092917 14.376209 -0.83475167 21.898998 8.17138 -5.2540298 -14.230095 0.9716088 1.425344 -0.22646369 -5.8602595 -7.935837 -0.066107616 13.920898 -9.107506 1.2822506 -7.263477 10.908125 -4.819579 17.136581 -4.0156727 16.392054 -6.149013 3.481894 -19.811787 -0.29355478 8.132245 8.019817 9.392673	3-oxodecanoyl-CoA is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxodecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a 3-oxodecanoic acid and a decanoyl-CoA. It is a conjugate acid of a 3-oxodecanoyl-CoA(4-).
52921650	-2.1934893 11.18333 5.3459105 -0.40580657 0.4433455 -24.313362 1.2333444 -0.7847194 14.044887 3.4369273 -1.5605776 -6.495427 -11.514809 8.999189 4.905443 -1.4556855 5.4299235 -8.332175 -30.001528 13.318371 -7.169868 -17.91354 -12.60598 -6.8031673 -11.815946 4.567014 2.4563425 6.6836786 2.345187 -7.4882836 2.6983552 -2.328194 3.5353923 10.382334 20.83096 0.71625274 -4.992829 11.788989 1.7389162 -0.010492399 -14.3572855 3.7539854 -2.132999 1.2471567 -4.2917385 0.039692648 -0.8458426 7.2527657 -2.0113623 24.63036 8.129328 -2.7356715 10.504197 0.003951635 16.847397 1.4353465 -3.2965398 11.112327 -3.5734572 -1.8812624 4.6185327 -9.7125 1.5602491 8.071208 -6.2077556 -1.2636228 5.4814944 5.1595173 -1.8513196 -9.349246 1.2097284 6.360006 -9.235676 5.6024504 1.2894232 -5.812479 -17.436508 14.361323 -2.208498 3.173313 -10.235097 -9.048298 -4.428261 2.8266087 5.777327 -2.5118208 11.89483 3.6574574 9.750157 -4.782053 -1.1562738 -2.996602 -0.38612303 2.4034436 -0.58502465 -4.049511 9.967471 3.6306763 -0.15987214 -3.849042 10.484064 -0.70454943 -15.719102 -1.4303575 11.959664 4.7907486 -0.17642345 4.5217085 2.431127 3.8597553 -7.737768 5.644484 5.0340056 -3.3299365 17.391335 -10.67817 -6.795763 5.3383465 13.002535 7.8695173 10.706327 3.5343482 -15.396041 -4.8747783 5.4341726 -22.38135 16.913101 10.458052 -15.170265 9.124111 -0.39376593 4.737655 -12.559433 16.063322 26.36073 4.6858106 6.7454715 -2.9160979 17.087671 14.736836 -8.793145 0.45450935 5.0766697 4.626871 25.760855 -8.463325 -9.153848 17.68806 -13.879402 2.52548 11.57966 4.422471 -11.663188 4.1710205 -0.85219616 8.551582 21.149256 11.463655 21.261147 -6.0615444 -19.588392 1.7037114 -8.788554 -1.4097844 6.9457316 -2.5425634 33.059757 7.055958 -9.390803 0.74688643 9.174256 12.310321 9.206833 -4.1943645 -3.424424 3.1779213 15.449698 13.923521 -3.9486866 -0.38505846 -12.798396 1.2819959 -13.043358 0.23580873 2.8550963 -4.1387534 5.4535875 -9.553578 3.5180075 -1.4172689 8.310962 7.063094 2.4971938 7.4105716 1.8275895 9.539231 2.5443869 2.288483 2.3638074 1.4805859 1.1220696 -0.90935844 6.915306 14.388386 7.160909 -1.7704029 -3.7076578 -1.0418649 -0.83698505 8.768404 4.6318784 -2.2159014 -9.618677 -3.820832 -6.5032783 9.895219 -2.743099 1.1520119 6.841687 -8.516314 -2.177159 -2.6974776 0.16682582 11.862521 -5.562326 -11.991709 -11.454318 2.686019 5.33079 3.804024 1.5226239 2.8037336 4.051811 2.481289 -2.2057784 -0.04339353 14.279904 0.74403507 -15.474085 -8.050247 -5.295791 -4.3169656 -2.3911397 -1.2207928 12.660144 2.7999122 0.57217604 -8.900956 -2.4351285 -2.273907 4.5312147 4.707487 -7.047198 7.728386 8.995231 10.538698 0.28483844 -17.777758 -8.732192 4.992135 -8.98074 -6.0908923 3.903516 0.30355006 2.7570815 -4.887382 9.454769 3.7575815 9.592053 -1.6829362 0.7685127 2.0251098 -0.8051919 -0.6288051 18.12978 19.383795 -0.85884714 -8.405315 8.221941 7.099855 2.1768994 -4.070857 1.9406675 -0.19979781 12.004304 -9.654977 -8.183487 -5.3114433 13.997859 4.4379387 3.5871358 -7.292209 21.772661 -2.5539417 4.7431893 -16.594254 -2.992243 -5.4830413 9.142681 5.3988247	Beta-D-Galf-(1->6)-alpha-D-Manp-(1->6)-D-Manp is a trisaccharide consisting of D-mannose at the reducing end having a beta-D-galactofuranosyl-(1->6)-alpha-D-mannosyl moiety attached at the 6-position. It has a role as a carbohydrate allergen.
45266605	9.342388 20.36193 7.274349 -11.150588 8.253406 -24.758736 -5.290989 19.112885 2.255686 14.504218 18.955887 -17.581036 -1.3564973 4.8713856 4.1184063 -13.168299 3.3188086 2.4723155 -33.871212 10.105011 -23.88221 -19.311195 -17.640776 -23.026455 -17.122696 12.349393 4.04234 20.210274 -11.331451 -17.283827 -0.59048903 -5.247405 2.0847566 18.019743 21.157715 10.705925 0.45623428 26.578503 -1.6004102 9.474576 -15.113024 -6.320413 -3.6362727 -8.965893 -22.202995 0.8985315 6.401748 1.3259532 -4.129066 10.430466 25.586037 0.83347946 16.505957 13.433402 20.656496 -9.939948 4.2687464 -3.592563 -8.585162 -12.947359 4.528198 -17.684284 9.062418 19.355907 1.7168953 -0.6722129 6.4532413 0.42320523 6.7023273 0.6049043 -0.12919988 5.3358593 -20.9563 10.540296 -3.0314422 2.243858 -17.65106 9.692536 6.2313957 5.796917 -11.950159 -12.053695 -1.2298683 10.828409 3.607163 -2.1974578 14.6370125 10.252419 21.534348 -11.435337 -2.3754864 4.0442877 9.249929 1.937582 -7.083671 -0.2929784 15.802738 -1.8234935 9.138054 8.496184 12.446671 11.533606 -12.688053 -1.1482421 -8.4629545 0.36312413 2.6380854 -1.2462199 10.126245 26.325937 -20.424868 -0.418841 -15.58322 -3.0701709 15.929185 -0.15793552 -2.929527 1.5359159 17.15498 17.651955 25.614294 -0.641344 -28.865982 -1.0699278 13.21919 -30.481611 30.776026 20.64364 0.032150596 23.236277 19.130177 -4.86078 -18.48335 19.961506 26.994425 0.58205336 11.356844 1.5439831 32.587696 13.778182 -4.6169662 -5.1869717 4.1535797 18.786308 32.101765 -29.739065 -7.3394895 31.854641 -25.819254 3.711967 16.629051 1.5987546 -25.086012 2.8488941 -9.041882 6.8934355 20.64507 25.699152 29.695684 -10.0798855 -18.192827 3.865271 -23.515753 -14.9266205 13.734372 -10.811413 28.616665 16.953323 -20.429762 3.4963276 9.521657 16.81444 9.410173 -6.692837 0.01677458 -7.4493914 30.200466 12.093583 -6.4851294 -13.803834 2.510618 0.5224275 -9.094884 -2.376444 15.493078 3.1010692 -4.007081 -2.4890316 6.601327 5.2498927 15.093879 19.785557 -0.35188568 -2.924833 -8.468403 4.860291 2.1886132 0.99612486 0.22607003 -0.787706 -13.545736 -11.645129 12.766666 19.19711 3.3929605 -1.2075633 3.278378 -2.321793 12.677012 13.358077 -0.72493285 2.0207238 3.4364924 -2.1724737 -0.69565856 9.65936 -8.947238 6.18991 17.704065 -2.3005044 -4.474389 -5.0329385 -11.891758 9.403929 -26.602095 -9.276759 -6.281359 -0.65127635 -3.2099926 2.454572 -2.2967038 13.717296 -9.168738 -9.181394 1.9544435 2.3556757 24.737022 -4.2532187 -3.43647 -2.8021598 7.0452905 -2.4606013 0.86838657 -8.431267 14.395016 1.1375115 5.643975 -7.5768266 -5.501702 3.3593397 16.713936 6.3753505 5.0372224 0.955818 -1.7703398 6.4805765 7.8695183 -23.208977 -9.147854 -7.3547773 0.036542013 -11.095208 -2.8297012 -6.172304 10.460357 -4.293947 5.1456833 -1.0396044 14.25922 -7.7547584 -3.617005 3.751155 15.376797 0.99982625 21.4101 10.956181 -3.1691396 -15.728594 5.058012 0.69646233 -0.4633484 -8.366668 -10.992087 -1.5751333 18.338058 -5.8530297 0.7349745 -7.9055986 11.109742 -1.3347223 21.647575 2.5721922 17.462738 -5.7115107 6.461677 -20.690645 0.6214 8.629381 8.479008 10.817102	Palmitoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) that is palmitoyl-CoA in which the phosphate and diphosphate groups have been deprotonated to give the corresponding tetra-anion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a palmitoyl-CoA.
6950804	1.0367994 -1.6928238 1.2179854 -0.6111057 -3.1227112 -1.7563626 0.8436106 1.5281696 -0.13823733 3.513977 1.0180489 -0.038428333 0.49902824 0.3424141 -0.2575873 -1.2637117 4.1768155 -0.64382493 -2.2945077 0.023257816 -2.707246 -2.256627 -0.096232444 -3.7658474 -1.8163991 -0.2816878 2.005876 4.3919573 -1.7449691 -1.5796208 -1.4595029 -1.0050318 1.0061898 3.2538283 1.4503367 1.8716382 1.9329995 1.5363026 -0.82429105 3.6913753 -0.70342946 -0.5847196 1.0034351 -1.2274566 -1.50107 0.6613816 1.9806007 -0.7891873 -0.68057597 1.5048668 1.9683667 0.30987906 2.7992387 1.2299792 1.3718092 3.0678685 0.9663134 -0.8684794 -0.2786801 -1.203589 2.3050854 -2.7830873 1.1193925 2.2482967 -0.1069268 -0.934693 1.788956 0.25601363 1.3106819 -0.4122388 0.3061374 2.0227873 -3.04402 1.0939211 -0.42530575 0.0026264638 -1.5842344 0.062502794 0.89101535 -0.076556206 -0.62492687 -0.43925446 0.23213303 1.1991878 1.2527876 -1.0803314 0.6013699 2.107771 0.9015465 0.15281425 -0.8567791 0.28503293 0.53417593 1.3489027 -0.89462996 1.7990788 1.0556365 1.5529417 0.60763115 0.658727 0.9834688 0.31055766 0.5171442 -0.6338437 -1.3066721 -0.10159245 -2.0659115 1.2779094 1.8277133 2.6735096 -2.150929 -1.2390563 -3.5323608 -2.2639241 -0.6370749 0.28588873 0.5039487 0.072105825 0.6052584 1.3631746 1.1005841 -0.3507554 -0.053303152 -1.2314216 -1.5035347 -2.2486758 1.7746433 2.2321093 -0.21780878 3.1154692 1.6281662 -1.4933133 -2.3215673 0.6927472 0.86660475 0.52990437 0.54031783 1.4975642 4.1613812 0.42389172 -3.2256184 -0.9456957 0.5236331 2.6757412 3.280375 -4.531506 -1.2398425 1.9196005 -1.2254877 1.0573614 -0.15797302 -2.11323 -3.4208791 1.6827294 -0.32603163 0.46072948 0.21422294 1.4373542 2.9315093 -0.26423213 -2.027662 1.7261791 -1.5481272 -2.3992338 -1.5217416 -0.5350489 3.0124307 3.0275111 -1.9832484 0.018655404 1.7000129 2.957561 0.41174257 1.2802168 0.8073594 -1.8350451 2.9979827 3.678044 -1.1880276 -0.5528077 3.4477735 -1.539954 -1.5073519 0.98977196 0.565916 -1.0079803 -1.4978977 1.3632542 -0.3058762 1.3984842 2.192835 1.7546325 0.96278244 -0.3818226 0.8515568 2.868804 1.0759783 -0.7205044 0.26929975 0.20961536 -2.1009533 -0.8180366 1.3373933 1.8239517 -2.3610268 -0.08587486 0.421354 -0.1844626 1.2150474 0.65713894 1.5566987 0.36788177 -0.48253846 -0.047313944 1.3877774 0.44073772 -2.3488681 -0.6113727 1.6955281 1.257649 0.88728344 -0.44843638 -1.1112447 1.3124802 -3.4177585 -1.89856 -0.06744646 1.9291599 -0.20942836 -0.3215925 1.1421658 1.5200175 -0.9320093 0.12987608 0.43886864 0.33870333 1.8782443 -0.9209971 -0.5514552 -1.3517325 0.98571146 1.6207728 0.057656795 -1.2052251 1.400558 0.53997153 0.11610058 0.5724804 -1.9550824 -0.41286767 2.2259185 3.130114 0.30079395 1.4678789 -1.6364374 -0.28243443 0.67553425 -1.442106 -0.110438704 0.39891788 0.5035986 0.64471483 -0.21469107 -1.4351385 -0.30942583 0.31028807 1.0786262 -0.48106238 2.0843527 -0.087651744 -0.38987452 -0.1495441 2.1705844 2.4239109 1.8831139 -0.9058479 -1.4088796 0.5062711 -1.9034129 -0.6818621 -3.4711742 0.31666845 -3.2735095 -1.5475693 1.6917868 -1.472757 -0.5846909 -1.2739966 2.5237288 1.4789448 4.766758 0.5250136 3.451222 -1.9360893 -1.521917 -3.7900414 -0.20943864 3.0296547 2.7902708 0.7811233	3-hydroxyisovalerate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyisovaleric acid. It has a role as a human metabolite. It is a conjugate base of a 3-hydroxyisovaleric acid.
24778873	8.334153 15.658043 5.015659 -13.483878 4.3188243 -12.991201 -9.7946615 7.851739 -15.87045 12.10407 24.25344 -15.701617 7.18966 1.9538077 0.9502013 -9.928804 2.754822 13.865902 -26.901133 3.0401244 -7.1546636 -7.1968575 0.6375102 -21.838486 -12.31212 14.899226 0.49226648 24.271105 -12.638439 -15.148562 0.68172765 -13.144747 -7.5096316 10.358548 24.434422 15.482235 -5.7329216 29.74707 -1.8365711 13.49619 -2.7073386 -19.24673 -5.867944 -7.4700146 -23.156832 3.769197 0.41942027 4.238408 -3.950865 9.337206 21.24342 8.33642 16.71165 10.252392 12.489334 -16.483713 -0.283397 -1.327458 -2.5462751 -10.130305 -1.043503 -23.49724 2.0131238 27.7078 9.552134 3.7527313 2.9960244 -3.363432 12.559633 -14.312068 3.3059325 -2.2597148 -11.603874 10.533567 -2.3819656 6.4385843 -9.90102 16.499601 6.844634 7.579965 -11.402956 -0.5619615 2.180501 18.514105 4.2285166 -0.63882154 6.0766063 5.602618 27.594736 -16.048153 3.1434648 10.37312 17.762291 -5.7986603 -5.2751007 -0.6038611 6.4506946 0.08053029 10.942399 13.873296 12.708083 7.729378 -10.221616 -1.43261 -23.578957 10.563953 2.4573166 -2.6656127 10.929287 22.86674 -13.002559 5.589244 -24.371826 -6.958585 4.6456323 8.391183 -11.652312 11.981957 14.496147 18.793524 31.25568 2.7142892 -7.160902 0.9443591 16.150978 -45.075336 23.920237 31.436937 -2.3000174 23.258675 24.256466 -17.72707 -11.253018 9.444687 18.815395 -4.4659367 11.4061 4.1229405 29.93543 6.271697 -11.58386 1.8744683 3.1123822 9.759183 26.176247 -34.65736 -6.934123 27.359653 -19.9575 0.2852605 5.61724 -1.0469986 -23.019651 4.413731 -10.320509 8.947059 6.744199 24.629894 35.91676 -5.567689 -23.189281 11.717966 -11.4430485 -15.06039 21.94729 0.7339647 10.032244 24.49989 -11.091753 16.396317 10.380624 21.752007 -1.4835556 6.4476414 -2.9502256 0.7354029 34.36462 9.080264 -20.409021 -21.08881 2.0358498 6.463937 -11.400925 -3.461212 16.830774 7.590537 -8.879036 1.3103657 9.806659 17.041147 7.7951097 30.124802 -1.0699176 -3.675588 2.2036424 5.8045797 8.174044 13.416134 10.4519005 5.866035 -11.3786955 -0.45648092 6.931903 4.204122 9.759103 -11.503658 2.055246 -5.508911 4.8679867 0.96348196 -11.319177 0.23118132 12.691342 -20.207668 0.8733603 -2.4575953 -5.1758904 -6.522314 21.187618 -7.8983994 -8.858673 17.819101 -14.3369665 8.142322 -39.090744 5.184916 -16.287376 -2.3992002 -10.721654 13.265336 9.773947 7.6138034 -8.085468 -14.838739 6.835539 2.146523 27.392702 -3.9985504 -16.336733 -5.80232 -3.205773 -3.248659 7.3818583 -8.210194 5.0660615 8.495444 -0.014323205 -1.1718272 -6.856432 22.365019 14.529677 3.8534102 -0.6979348 2.0125155 6.9451637 -7.924222 16.460619 -12.847495 -17.61001 -12.307497 9.710883 -12.0974655 -4.3555927 -12.487012 14.975838 0.7809135 7.367812 -12.345747 18.275576 -7.457763 -13.010407 -5.0295224 5.3297086 4.5495405 2.6838434 29.521141 -5.4698124 -7.1294203 17.796244 -10.273082 -10.007631 3.0273654 -10.653303 0.5605174 18.390644 13.555982 6.5693617 -9.526293 13.412167 12.286146 16.969753 6.7305827 13.737227 -4.0335627 13.253507 -11.189467 4.2080307 4.481393 6.3390265 9.837846	1-octadecanoyl-2-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:5 inw hich teh acyl groups specified at positions 1 and 2 are octadecanoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid and an octadecanoic acid.
54512352	3.4902554 2.845172 -0.33716515 -3.7156591 0.040564254 -1.0634699 -2.0319645 3.598903 -3.3854227 2.696501 2.1054537 -5.5352917 -0.80655634 -0.42207524 -2.3352878 -1.6647054 1.9733065 2.3828368 -3.9166868 0.8983214 -3.5084276 -1.7274197 -3.229525 -6.626115 -2.5778532 5.066055 1.1664399 7.2454457 -2.6475525 -3.3654878 1.1247015 -1.0705068 -0.047294598 4.50126 5.000942 1.3206673 -2.786199 7.16713 -1.1259805 3.6936898 -3.7841375 -2.9263735 3.3414679 -0.072972 -5.6930833 -0.052444093 -0.5006094 0.9123968 -1.8955798 3.7481716 3.8643687 1.9390186 2.3006678 2.7948368 1.6901484 -1.109858 1.3073882 0.823877 0.06933943 -1.4040229 1.4657989 -6.8534384 0.2927416 7.2760468 2.4141095 -0.030896991 -0.29243833 0.55421126 3.0059738 -2.034698 -0.71985877 0.5322355 -1.7783101 1.7325857 0.36800152 -2.173549 -0.16078302 5.4831767 1.5621818 1.5937507 -4.646196 -2.9778857 -0.4296407 5.5000815 2.930349 -2.4900649 1.8926232 0.2812057 8.684405 -4.7696767 1.6898667 2.7638614 1.8757133 0.64143 -0.7382084 1.3412112 -0.9823116 -1.478645 0.7629677 3.6255383 2.3021162 -0.4997686 -5.220999 -0.6301851 -2.4956608 3.5019841 -2.0084054 -0.50810915 0.18973136 6.5318685 -2.628469 3.2865775 -2.110848 -0.28130257 2.2166991 -2.439319 0.6011995 1.7375011 3.4938428 6.6065307 4.03777 2.8806317 -4.8506045 -1.0797862 2.6390803 -7.9522047 5.343213 5.0445905 0.3047334 4.4050083 6.294651 -2.5114806 -5.099935 3.4298136 5.310018 -0.943204 4.311304 2.6104577 8.202581 1.1104556 -3.4637196 0.5134206 0.7857921 4.552821 4.582439 -7.4605527 -4.831592 7.946413 -3.7949343 2.1184852 0.2544616 0.068699345 -3.7818398 1.3339177 -2.0851157 1.0824609 4.5395837 5.7184587 8.444689 -1.2183566 -7.297066 0.59646904 -5.260573 -4.7427564 0.6300718 -1.9428697 5.6047964 5.352203 -2.1050835 2.681103 -0.2194139 2.809068 0.9801353 -0.13740304 -2.160065 -0.5505698 4.6291842 4.1162963 -6.8243804 -5.5062947 1.8322694 0.7844582 -3.778788 1.7854382 5.194655 2.3240547 -0.0515773 -0.6110225 2.015443 5.62848 3.5928283 7.42083 0.68976146 -1.7616835 -1.9388794 1.9494128 1.0267589 3.7228765 3.4418037 1.5406965 -2.8528159 -0.23617429 2.4594033 4.2005415 1.2709888 -2.709367 1.024934 1.0012531 -0.55327857 2.9016242 -1.0270337 -0.891158 1.839278 -5.38257 3.1516678 -0.9973655 -4.332251 -4.418678 3.426143 -0.8193389 0.7230862 1.8454036 -3.8951108 1.7950401 -8.043904 -0.3951588 -3.3254042 0.5455586 -4.360829 4.985392 -2.225312 -1.0091714 -2.1702442 -1.5923827 -0.0003423337 2.092099 5.9170895 1.2789041 -1.5250598 -0.9810951 -1.8036823 -3.1688273 -1.0829761 0.11453007 -0.51000786 0.5594163 2.444446 0.052795168 -3.1038907 2.2734914 4.948473 -0.02317524 -0.3608812 2.234029 -0.30134153 1.0320377 4.9349194 -5.7946324 -4.068424 -4.050542 -1.3648338 -2.5556638 -1.1609918 -1.4169734 -0.053950846 -1.1271284 0.11798971 -5.1367297 5.6770964 -0.5725022 -3.9090385 -1.1886181 0.90322375 2.435441 2.2047365 3.310074 -4.2601132 -4.3814783 0.64113456 -4.545843 -4.964278 -2.4880395 -1.3376446 -2.2360039 3.6539943 -1.5328906 -1.3371718 -1.8721085 5.3943505 3.1369889 4.5923085 0.08160351 4.7161536 0.5183636 1.1756796 -6.003192 3.5912504 -1.6515043 2.0859013 5.47686	11-cyclopentylundecanoic acid is a carbocyclic fatty acid that is undecanoic acid substituted by a cyclopentyl group at position 11. It has a role as a metabolite.
38283	-3.5257192 4.8607945 -0.68468493 -3.7762132 -2.8895404 -8.764378 -7.742199 -0.33106065 -1.9563128 2.5143821 6.8382053 -4.6224403 1.2398605 5.5050535 2.668646 -2.0035782 5.7951217 -0.29545864 -12.368938 2.855217 -1.5288708 -2.4961216 -0.03930474 -8.325545 -2.714896 -2.4146953 -0.71371305 12.061447 -1.1666181 -6.2675633 -0.4725454 -0.606139 1.979644 3.897465 3.5393682 2.4021208 2.1337135 3.168256 0.60917586 -2.2954543 -3.5925949 4.5373087 3.362124 -8.395229 -4.802355 -5.3923364 4.403347 -2.3106837 0.30889025 3.1087973 11.689852 -0.74154013 4.1397853 3.2172146 -0.95151377 0.92733586 -2.5783758 -3.718491 -5.1548104 -2.9147594 -1.1225498 -1.3110195 -1.7805239 7.939086 -2.1109207 3.4535046 2.0314758 -1.2866511 1.7077165 2.9657137 0.16599843 7.9345846 -8.60529 2.2808995 -5.968978 -1.4539038 -6.979656 7.0189667 5.214496 6.9971104 0.5635315 -2.5642886 -1.1684437 3.87286 -1.5705034 -4.998819 2.0841475 -3.1328063 10.165984 -0.38279194 -1.7213504 -10.022752 0.48339474 3.619499 0.46146065 -0.027806379 3.7318754 -0.98324543 -6.034537 -1.3681681 4.1632795 -4.330572 -5.3534083 -2.355393 0.92572135 4.820555 -0.85884255 -6.1950164 -0.84802365 6.1534576 -2.4193132 -3.877338 -5.3826 -3.6382027 4.6216626 -5.0510263 1.4353261 3.2626467 2.7170057 5.709565 2.7790966 -2.064116 -1.5818346 -1.7970431 9.189989 -11.854479 10.190562 6.7330546 -0.9280511 2.8924572 5.184374 -0.6284383 -10.354581 5.023962 8.809427 4.711169 -4.173508 -3.2880702 4.9838104 6.0209117 -3.9054098 0.16279462 0.9812622 4.738776 12.851761 -13.600916 -3.8293874 3.196011 -7.496391 0.8423587 5.157498 -6.3627434 -11.855541 4.6488233 3.0443246 1.0257499 2.9128542 3.437048 4.2175446 -8.409045 -4.55964 -0.09283239 -1.6924733 -4.17697 -0.34151065 -2.7358184 14.611698 7.204025 -6.863793 -4.203202 -0.087948285 3.0181375 6.8628535 -0.1784113 2.7221396 -8.004231 6.293597 0.21610877 -7.6200643 -1.6351057 4.321586 1.8168259 -6.9468184 -2.259987 3.9237008 1.8771052 -11.799835 3.2867827 0.85816103 0.16967313 8.919473 0.5037261 1.0539873 -4.901115 -2.2506423 -4.1348214 7.3140273 0.5653824 1.4152293 1.9207538 0.8918253 -4.5551414 2.8431897 5.2790008 1.714179 -0.8966886 1.4097505 -2.1347287 6.484073 2.0079882 -4.0012093 6.330717 -0.43914276 -1.709385 6.189901 3.7289767 -3.4965975 4.992694 3.6433475 -0.5429191 4.8667364 -5.6573763 -8.409686 -2.5755548 -8.978411 2.1576996 3.975863 -0.2857289 0.055470422 2.5652149 3.8341374 13.528422 -0.06854563 -4.4704123 -2.525557 1.3364973 -1.4384643 -1.3618879 -4.8443856 -3.8661222 1.2161559 -1.7637106 -2.7132428 0.14581259 -3.1672654 -2.9425347 2.462325 0.050111946 -8.1215925 2.023713 -0.07936127 5.3256884 4.5376706 -1.2444407 -3.1672213 2.683764 5.007615 -6.6063166 2.9363675 -3.8626165 -4.9158936 -2.957877 -5.534098 -0.38390994 -4.831137 -2.2105496 -0.21527725 4.253978 2.524555 -0.7105821 2.9011211 -5.1923003 2.2893124 13.375561 12.930651 -1.7611392 1.6132809 7.0922 -0.31516576 -1.2828512 -12.096254 -6.7872143 -9.441766 5.0811644 2.3422697 -0.0026051328 0.8757539 -3.3901134 6.163639 1.7932384 6.3615417 3.4260936 10.436467 -1.7964894 1.4432747 -9.757937 1.6113204 2.5858655 3.0121236 5.839526	Cyphenothrin is a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a chrysanthemic acid.
23427217	-3.2906582 8.075517 -4.2028227 -5.8740544 -1.605412 -6.63012 -10.2753105 4.847826 -4.367164 5.4018292 9.544912 -8.839659 2.3406167 9.952139 6.1609488 -4.280941 2.7144303 0.114102095 -14.986097 3.3924255 -5.828765 -5.4354444 -2.8136182 -7.8988028 -2.7691453 -0.76563585 1.1868185 10.658416 -3.5541978 -6.8469725 -1.4286925 -2.0791516 2.9532828 5.449546 3.191105 7.6950574 2.0486774 3.70761 2.303072 1.1212817 -0.22991598 2.1398811 -0.15475434 -5.9178224 -2.871026 -2.3402672 7.771291 -3.7603447 -1.1212395 5.9302554 8.839535 -0.3634988 4.0340934 6.508999 -0.933939 -0.98176515 -1.0922736 -4.6223063 -4.5870476 -3.495679 -0.092107445 -0.48663127 -0.06807803 2.5744073 -4.3207555 1.8849888 1.2169958 2.371514 -1.4523172 3.6998081 1.9844267 4.130641 -6.426488 0.7277732 -3.605508 -0.12771885 -6.389402 8.201931 7.4676986 9.164763 -1.7824993 -4.6350136 1.8204539 3.0599148 -0.6551649 -1.4509165 1.3157415 -3.2534919 9.68028 -3.494168 -4.223001 -7.0119076 1.3028636 2.1144948 0.13744242 3.3819091 1.2160358 -0.6121036 -5.784905 0.20270443 -2.1245053 -6.2515783 -8.288382 -4.59466 4.466573 -0.15405567 0.16212903 -4.015457 0.767061 2.737252 -5.540513 -5.059428 -8.524728 -4.4576583 8.479376 -4.815896 2.0024872 3.698003 3.183363 8.778041 3.4643157 -1.959718 -6.20251 -1.35026 9.102267 -8.213629 9.967448 7.4254766 -2.0968447 3.7707345 7.9316244 1.6827176 -10.481468 2.603707 10.539384 1.9492362 -3.9563873 -4.529801 6.887121 9.625353 -3.8130677 -2.0866773 -3.4734373 8.755271 8.555615 -10.779208 -2.9877887 1.4810362 -8.788027 0.53647465 7.373348 -3.3872807 -16.48884 4.3360615 -0.5061561 -2.5604014 6.14135 3.1678102 2.7075908 -10.858786 -2.6400895 1.3784051 -4.9015613 -6.2603226 6.415552 -4.686282 9.771416 5.131319 -4.354988 -3.3975496 -2.4813616 -0.090087205 6.7920947 -1.4981489 1.6213782 -4.53813 5.1070757 1.8824745 -5.5109324 -1.8400702 7.332469 -2.1183233 -7.6399803 -0.8693321 4.8279696 -0.38682646 -8.591823 5.402414 -2.4107633 0.038927257 9.841709 1.337885 0.37904906 -3.681418 -3.938031 -1.3986998 5.2344503 -1.6852256 -0.36030185 -1.8243766 2.294295 -8.875605 1.5761964 4.7554274 -1.3441124 3.0241718 1.7347894 -3.7946115 9.393987 3.001882 -1.1572269 10.168499 4.672576 3.3832989 6.8457036 3.8498654 -2.8742833 3.3664923 -2.4968162 -1.2972072 2.8773522 -9.382105 -6.331582 -2.2762184 -9.680114 1.8512002 9.130804 -2.2095418 1.384863 -3.4432993 -0.4359179 9.929298 1.1405969 -6.854538 0.667624 0.8972658 -0.49060172 -1.7575696 1.7726437 -3.3697445 0.23467474 -4.1208854 -3.9493625 -1.5034542 1.1252568 -2.0236065 4.2172904 0.5351249 -5.5658836 2.36277 5.678443 3.7628925 4.6887627 -0.27619237 -5.776527 -1.6531161 5.8176003 -4.567987 2.0713465 -7.064219 -0.90266913 -6.344795 -7.932942 6.560778 -6.960545 3.3021588 -0.4233523 2.5207071 2.9351466 3.9100444 2.483238 -1.7117373 0.9377146 10.65351 11.982738 -3.9471636 4.2631984 4.8721647 2.0751903 -2.2469707 -9.762512 -5.205835 -3.4542513 6.742012 5.760894 -3.38695 2.5736184 1.4626993 5.844696 -1.5729934 3.7748203 3.0404484 6.917561 -3.2893293 0.25076854 -6.4629345 3.2027404 2.5807369 0.5708407 4.262047	Cystodytin D is an alkaloid that is an enamide obtained by the formal condensation of 3-methylbut-2-enoic acid with 6-(2-amino-1-hydroxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an organic heterotetracyclic compound, an enamide, a secondary alcohol, an enone and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid.
5280394	0.9350289 4.2443614 -1.3282703 -3.1691492 -1.5466526 -3.6601543 -0.5760295 3.281184 -0.43876815 4.835621 5.1788254 -3.0503988 2.4533203 3.3994284 2.2000763 -2.8558576 2.776827 -0.043347254 -8.488543 -0.46636972 -0.39805174 -4.3892198 -4.1848693 -4.184923 -3.8455782 -1.3505303 0.9093096 7.990257 -2.256579 -2.9128118 -1.0096581 0.7774419 1.5404682 1.1768303 6.286879 2.898664 0.77509946 3.2962494 0.21953715 -1.7368888 1.5481019 0.4831444 -1.1505289 -4.956588 -5.1046085 1.5292103 1.5986115 0.04662537 -0.41786915 2.320723 5.249889 -2.5435748 4.125924 5.062941 4.372707 -1.8127778 -1.930958 -1.6646816 -2.4816787 -4.754774 2.7428734 -3.2742016 2.4742415 7.428074 -3.0193653 2.4094343 1.3480403 -2.1920452 4.665444 0.5876895 2.2007396 3.3781416 -7.424864 2.1996508 -0.62787795 1.0906236 -5.1512303 2.5358763 1.6898432 -2.275268 -2.873772 -0.7488698 -2.107128 1.2709153 0.02922213 -0.26221162 2.709504 -1.1990367 4.1535177 -1.2958516 -1.5873595 0.6864644 4.952638 0.56760806 -1.0324029 0.34827256 5.4540606 -0.96422064 3.2195852 -1.2339694 3.7234519 0.5176277 -4.882056 -2.5953374 -2.708644 0.93042505 -0.11469145 -1.0619217 3.6092937 3.6905978 -3.133425 -0.1439625 -5.148987 -1.0636214 0.39413986 -2.4735558 -2.2603216 1.3427403 2.807671 5.4902287 4.7997026 1.2246943 0.5557022 2.28059 1.3525252 -7.5575004 6.006884 5.51584 -1.3258505 5.4288125 3.029151 0.50533664 -6.5073304 4.6998057 6.87186 -0.9327282 1.8017217 1.9192753 10.533116 5.6722474 -2.9242976 -0.17782553 -1.7409217 4.0837274 5.2589703 -12.054689 -1.4927896 4.237503 -7.9306107 2.317958 -0.59144604 0.15066911 -9.326398 2.9237368 1.9588962 0.5789956 4.9584036 7.697784 8.938442 -4.1442704 -7.1917195 1.7431604 -3.8645015 -4.116794 1.2647107 -1.4336327 3.9081066 4.489019 -4.854322 0.5905007 3.6724362 6.8411965 1.1425852 0.85650104 -3.43253 -2.3305373 8.005139 4.9782596 -1.0055957 -1.9904637 -0.72609663 -0.24777237 -4.6831646 -0.72419524 5.102051 1.3706179 -0.933129 -0.814445 -0.08621219 -0.42314842 1.40278 7.042634 3.402241 -2.5513775 0.6095677 2.1549764 4.651349 -0.38428634 -1.0462261 1.9661084 -1.9704247 -0.55533326 4.0104904 3.716466 0.7157645 0.25326276 1.087543 -1.9015867 2.043103 2.5003145 -2.2856624 1.5830691 -0.6181548 -4.098033 1.8571475 0.022538528 1.3323151 1.2090298 5.849766 -0.39781773 -1.6747786 3.3368587 -3.148357 3.2466059 -5.1940928 1.1785909 -2.626488 1.8188043 -0.52525157 0.66998184 0.57081455 2.5742176 -2.6720052 -2.1573417 0.56891465 -0.044259615 2.3975778 -3.3170767 -3.3793895 -4.54317 -0.17074013 2.6177459 0.33984032 -2.524342 0.95013213 1.4484938 -1.1657666 -0.5091183 -0.7555234 2.8854685 1.2401764 0.08197574 0.44121507 0.42171514 0.7799021 -0.8714838 1.3288249 -4.8719482 -1.3938129 -0.48157424 -1.8695543 -5.0207644 -2.0544357 -0.39448583 0.9474924 2.4461203 2.9879382 1.3776191 1.7881938 -2.0453563 -1.9124349 -0.19179918 3.045174 -0.509361 2.1474519 4.690324 -1.1442796 -2.0637577 2.122591 0.69429207 -3.6696343 3.03584 -4.8953753 -0.99813676 2.797714 -2.9652753 0.50255096 -0.86179316 5.1054707 2.5485535 4.2457666 -0.45306948 3.1220608 0.46023965 -0.2951443 -3.5324032 -1.2591305 2.88011 2.4922514 2.504766	Geranyl phosphate is a polyprenol phosphate that is geraniol in which the hydroxyl hydrogen is replaced by a phospho group. It has a role as a human metabolite. It derives from a geraniol. It is a conjugate acid of a geranyl phosphate(2-).
46906060	-4.267844 12.063887 7.290836 -0.7731149 1.1543682 -33.240547 3.673171 -0.90713364 20.20894 7.2299767 -1.1802447 -8.892623 -16.155354 11.5624275 8.576229 -4.858747 8.860131 -14.330213 -39.568886 18.779613 -9.2932825 -24.13641 -18.463928 -8.3810005 -14.873396 3.8199687 4.0787225 9.8255 2.6495967 -9.279811 3.903108 -2.8746982 5.2779922 14.4513235 28.222237 -0.29143584 -8.813286 16.569016 4.107551 0.054356672 -18.743612 6.032628 -3.3705037 2.1237042 -4.8813915 0.72470164 -1.6059248 12.21055 -1.8656868 34.750416 11.527848 -5.141835 16.617722 2.1667433 24.741076 0.301879 -6.6762857 15.891828 -6.2767215 -3.921891 7.0533843 -12.351604 1.4869895 8.966156 -9.844829 -0.6924182 6.856996 7.0247126 -2.0674648 -12.920895 1.3557428 7.9190297 -15.544535 7.2602205 0.49499127 -11.131505 -27.283436 18.784739 -1.8528388 3.3943987 -14.093794 -12.0241165 -8.909778 4.451539 8.773001 -3.0805042 15.611397 4.6100183 12.811442 -5.7149906 -1.438466 -0.87095433 -0.96704197 5.0135646 -2.3771372 -8.744706 13.967676 5.560748 -0.17267828 -5.96948 15.676629 -1.0259124 -22.8587 -0.7426904 15.389559 7.1153755 -1.4485497 3.6342704 3.2525873 7.2883525 -11.908544 10.621472 7.5755515 -3.980059 24.177608 -16.081558 -7.5875883 8.282997 17.036312 13.596642 15.849509 5.631131 -19.751186 -5.9749236 10.351328 -31.863794 25.869995 13.11026 -20.513649 13.114323 -0.31282073 7.029053 -19.587713 26.69689 35.196636 7.6979756 9.089102 -5.718224 25.24605 22.367517 -14.280996 0.1715532 7.1181927 7.133887 36.644188 -11.903062 -13.296536 26.454912 -21.079191 4.065207 15.26281 6.8750253 -15.92953 6.204955 -0.101821035 10.037411 30.579487 16.646374 32.391815 -7.0406013 -29.882574 1.7035723 -14.258767 -1.0766202 9.801427 -4.3053575 46.69352 12.017166 -17.460888 -0.25010514 12.876538 18.354202 13.839844 -4.4955845 -5.404446 1.4930708 21.097767 20.429619 -4.8160243 -2.672587 -18.057722 3.902948 -16.226309 0.191728 1.8087102 -6.4786253 6.005488 -14.068392 5.754754 -1.8744795 10.905268 8.811628 3.6938725 11.494828 0.98863786 12.937095 2.8655927 1.7599858 3.3722506 3.8293018 2.20296 -2.2968016 9.141597 21.928215 9.108829 -1.7703944 -4.3210135 1.0685028 -0.53017104 13.754017 3.594771 -3.9065094 -13.005642 -6.6113977 -8.879055 13.567213 -3.7565732 0.6944536 8.374343 -10.873442 -4.119495 -2.3288624 -0.6925036 16.189568 -6.57964 -16.439222 -15.899363 4.854541 7.9633503 7.631824 0.49105912 4.1696587 4.9004483 3.3711975 -4.3945813 1.9483654 18.36044 -1.3175071 -22.879368 -10.028924 -5.986904 -2.8359468 -1.1763096 -3.560422 14.142032 4.50339 2.3890169 -11.626364 -4.349698 -3.2123506 5.632662 5.5077667 -11.244476 9.204592 11.661602 13.932434 -0.13073286 -24.546701 -11.252883 6.3183165 -12.197142 -11.032272 4.7758737 -1.5787054 3.2418575 -7.1918263 12.074114 8.869688 16.299911 -3.184864 1.867265 1.4322644 1.5449557 1.4407021 25.63969 24.06691 -2.1745238 -11.434241 11.990639 10.71467 1.3855646 -5.148213 3.3569996 -0.019418672 16.6618 -14.989324 -9.929454 -6.871859 20.31463 6.1165094 7.6466317 -9.433797 28.774986 -2.1853864 7.5566397 -24.339281 -3.6749687 -6.2558374 13.952485 6.4157157	Beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-D-Glc is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-(1->3)-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
9543127	0.22292118 2.6073148 0.39458087 -1.0766077 -2.0329092 -5.8126235 -3.6269815 1.7416219 1.8530535 4.3103194 -0.9821346 -1.9265527 -0.29314122 3.7061253 2.119371 -1.1843069 1.9077578 -0.83483875 -4.9789104 3.1337144 -3.971165 -6.062265 -3.0781767 -3.6794875 -1.6120641 2.4653316 1.1874077 3.4964232 -0.7623465 -3.557733 -1.9484954 -2.665547 1.6201748 3.2546988 3.4687047 1.4513791 0.30628976 4.24707 -0.7442524 3.5783863 -3.148646 -0.14167267 3.3156395 -0.39678508 -0.9558592 -0.51638806 1.1710354 -1.3547665 -2.2315001 3.711491 4.7694945 -1.1395425 4.627983 0.7678661 3.5293403 1.0721784 -0.75368184 -0.8629203 -1.2336309 0.017257467 2.5889757 -4.34986 -1.6336205 2.669921 -0.8183273 -0.21193382 0.14324947 3.3394742 0.049746595 -2.4234734 1.7483788 3.497284 -4.146619 -0.28397834 -1.333836 -2.4946032 -2.4346817 2.2509305 0.8234427 2.829988 -1.3243983 -3.082659 0.95679843 0.2982477 1.1865735 -1.7632223 2.123435 1.3806307 2.4588716 -1.0707922 -0.32783747 1.5609791 1.1509509 0.8659707 -1.3052682 -0.37509996 1.128103 0.4138135 -2.6472769 -1.8608906 1.5789771 -1.3866802 -4.8985143 -1.5162071 2.273318 -0.31440225 1.0617411 -1.6199604 0.2410622 0.3434013 -1.4949315 0.17378873 -1.8671634 -0.32367474 4.0470743 -1.9002374 1.9984396 -0.06539796 3.4077177 2.466765 4.354231 -1.4049704 -3.5852277 -2.3295271 1.8188375 -4.8617578 4.5151563 3.0388637 -2.425983 2.240711 3.9089816 2.0766833 -3.6441422 1.6452839 6.3688073 2.8974533 1.2339469 -0.42042577 5.4359927 3.906746 -1.4393328 0.2868204 -0.325195 2.1942098 5.503331 -4.4956193 -1.2384415 2.1880195 -2.9798346 1.8889983 3.3655088 -1.8119574 -6.661928 0.12762985 -0.8998109 1.332587 5.7551565 2.3140786 3.8001583 -1.4414316 -5.4471583 1.856139 -1.2044832 -2.1293669 1.8791244 -2.7190583 5.258679 1.9224236 -4.8165298 0.29697305 1.1860834 2.2620058 2.4174206 0.74248266 0.9708046 -0.9157477 2.4139469 2.6201246 -0.024815276 -0.3679847 2.12447 -0.07723415 -4.045011 -1.0996888 1.9850663 -2.7034984 -3.9460392 1.0956709 0.21633129 1.6129279 4.1462545 3.0272622 -0.16881275 1.2898462 -2.005739 1.4731467 2.2859833 0.67188823 0.8479833 0.36199766 -2.2468045 -3.7029257 2.0319786 4.4903636 -0.25046483 -0.34527832 1.8734522 -0.9695928 2.8615 2.880828 0.3317672 1.7431403 -0.31172624 -1.8998923 -0.042729087 -0.28317678 -3.6014357 -0.53197896 2.1865823 -3.7505224 -0.21819985 -2.0193932 -2.0938153 3.0436432 -3.569836 -3.0006304 -0.7406387 0.73357147 -0.28753063 -1.5722667 1.6587626 2.2739723 0.91727763 -2.224959 0.06139247 0.07795103 4.6541424 -0.9274742 -1.354683 -1.190011 -1.5242038 -1.0723462 -2.5168943 0.17363194 2.031451 -2.1637852 -0.11941342 0.16911323 -2.2876759 -2.948423 2.7718675 1.8387969 -2.1029491 2.3172133 1.613989 1.3118677 3.4332783 -3.7345014 -0.7932226 -0.13143629 -1.6919447 -1.7612926 -1.0825912 -0.4956383 -1.9719185 -0.45671827 1.2392888 -1.332539 0.6774816 0.40639803 -0.23334494 1.5233772 1.314589 2.9504197 2.7396717 0.7315495 1.4049674 -0.03339474 -0.2820638 0.22844458 -2.3051412 -0.72273463 -0.15413359 -0.44027913 3.2967618 -2.9285817 -0.77262664 -1.0694973 1.8529341 1.3859875 1.4221437 0.005680844 4.691404 -0.56193084 -0.35684735 -4.844114 2.2911136 -1.3675466 2.183145 2.7660518	3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoate is the anion resulting from the removal of a proton from the carboxylic acid group of 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a monocarboxylic acid anion and a cyclohexadienediol. It is a conjugate base of a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid.
4436967	-0.6046492 1.9656148 1.5141356 -4.2449636 -1.9081211 -8.177643 0.4945665 5.949516 -5.8187156 6.8734565 2.1349702 -5.5256615 0.05006904 -6.705269 -1.5763975 -7.119072 2.8625484 -2.0951936 -7.8940344 4.634864 -6.886775 -6.810796 -5.0160737 -13.691873 -0.11465609 10.168801 2.8986926 6.739946 -0.616091 -12.349431 -4.8047404 -3.9295695 -2.4257383 8.958099 2.6604276 4.7205715 -3.304974 17.891565 1.4215544 10.516592 -7.632399 -4.749905 -3.1078966 -4.0840697 -5.03327 7.143488 0.27646983 -3.5515327 -4.4774013 3.64549 6.975607 -1.9589076 4.132674 8.942596 6.7578444 -0.48192984 6.445779 -2.730144 -2.25676 -2.2938075 -1.4523935 -3.240683 3.2034516 6.6173244 -1.8809098 1.8049525 4.1687417 -1.3905056 2.4096725 -0.82983327 3.7088811 1.1373065 -9.409901 2.7009063 -7.449773 -2.5092518 -0.23420633 -0.3702139 6.5207753 2.8178656 -3.8562374 -7.268756 -5.5532384 1.5726256 5.2568665 -2.8588047 0.9662158 12.961866 2.1011934 1.1557922 -1.9059577 6.737279 -2.2537603 2.3482628 -5.351048 2.3658376 0.5401335 -4.373473 4.8262486 1.6963363 3.275415 -4.672376 -5.748232 -3.7691224 -9.053886 0.74362814 -0.2030511 -2.2212834 -0.28659302 8.006167 -6.996639 2.2355492 -11.119081 -3.4525714 3.1230183 -0.7422738 1.3774571 6.532701 -2.2510946 8.109697 8.952145 -0.66397434 -5.264403 -4.1527004 1.5548971 -11.003586 9.048783 7.8822565 -1.3006772 6.160293 11.531788 -6.2463193 -9.499169 7.0870757 9.429237 4.1553254 1.0584304 -2.1370392 18.011675 -0.19660424 -8.239979 0.21245222 -0.5183356 4.008483 6.586069 -10.933856 0.33064973 6.0851994 -1.5529257 3.2698605 3.5632331 -2.9369104 -8.326425 -0.20162581 -3.116401 -0.0024106316 11.119935 2.7972822 9.624088 -0.59917843 -13.322034 1.2754897 -6.124419 -5.665671 3.012939 -6.9834394 10.160813 9.492343 -5.4539695 7.7564335 3.2463508 0.62912536 6.665849 4.38175 1.8484424 -3.9071 13.753175 8.637227 -11.467022 -5.9458294 7.1623955 -2.3023589 -10.734244 2.8832774 4.1403155 1.369572 -7.4678855 8.979034 0.4365586 4.1225905 10.0977335 7.6410146 -0.72887826 3.76605 -4.149821 1.1503309 5.683385 5.302624 0.85458976 -1.4066113 -7.9829035 -3.6163578 1.2831308 6.3008623 0.96668535 -6.4361033 5.901573 5.4593863 -1.9914321 6.014796 -2.6251552 5.741112 5.933703 -4.2409015 9.781111 -3.2264235 -9.320796 -1.7567909 5.947441 1.4783974 -2.3708794 2.5718806 -5.8958693 8.305767 -10.91782 -3.5165176 3.4661925 4.925954 -2.0374494 -3.0248988 3.881475 3.462255 -9.346696 -4.4124613 4.08238 6.696117 4.1274366 -2.481772 -2.9591985 3.2629125 5.3744984 2.916039 -3.9958668 -0.19839478 1.9581876 -7.6161633 3.0431004 3.0495164 -6.004114 0.989082 11.692327 -1.0030537 0.84130573 4.1291523 -3.699908 -3.2895458 7.7556806 -4.9749694 1.2577529 -5.730246 7.6929693 -7.720783 5.582786 -0.76893806 2.7604785 6.840066 4.4857106 -3.068685 6.2593627 -2.54064 -4.306214 4.140932 13.67309 7.8028145 10.671479 2.078598 -5.6502824 -3.7658114 -3.7024007 -4.6145725 -8.113542 -2.5568225 -0.05564569 -6.80403 3.6208782 0.31922212 8.334494 -2.2375739 2.6933355 -2.747803 10.776059 -0.78973657 6.235397 -2.3553214 1.7284962 -10.364001 3.1320417 4.515 14.089466 4.662313	Pentetate(3-) is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(2-). It is a conjugate acid of a pentetate(4-).
124886	-0.8430009 3.1948397 -0.15940653 -6.5614777 -0.10587992 -8.182011 0.85056865 4.687741 -3.1553166 1.4422086 2.4285233 -6.140471 0.86776125 -4.4306226 -2.0901487 -4.4017043 -0.2451399 -0.2710791 -6.7985706 5.2564545 -6.6166573 -6.4264665 -4.0067825 -7.8009367 -2.2330244 3.9357355 4.655898 2.093301 -3.6980748 -6.9934254 -1.1399543 -3.186648 1.9765182 6.677443 2.4436052 4.800646 -0.64789176 6.6186295 0.6473471 9.345321 -3.4110231 -0.52498126 -1.7816557 -0.12475413 -8.649151 0.94848275 -0.9936465 2.8770704 -3.6934402 5.0745487 4.351849 2.8175924 0.5589966 4.667796 4.8183203 -0.47450578 2.8720243 1.5282664 0.19105151 -2.6404421 0.06627017 -3.5667834 6.7412043 4.723429 -5.1244845 3.6603127 3.6080685 2.092064 0.7514504 1.3728912 2.0567126 5.164359 -6.7281175 0.52304274 -3.5507782 -1.156474 -3.971805 -1.1964896 0.20054367 4.516705 -6.4848547 -5.351315 -2.8425372 5.186609 4.591669 -3.6981146 -0.86264944 5.0948443 3.3371441 0.7688918 -0.93048555 1.7929434 -0.87193775 5.6589885 -0.4835531 0.8854968 1.409837 -2.5396397 -2.9090185 1.5082324 3.2861273 3.0567043 -3.8540208 -3.6692734 -1.3374037 -2.828607 -2.4177692 0.48756605 -0.7603276 4.9584637 -3.4758735 -2.4379609 -5.61735 1.0238853 0.41520193 -2.4864423 2.562245 4.174596 1.2132658 5.463871 2.7612877 -0.57605094 -4.6557417 -1.0832535 1.9772819 -5.0158653 7.6144476 7.3980417 -1.0687263 2.330699 7.886771 0.90570676 -4.689879 5.3506913 6.2199707 -1.918307 -2.1280303 -0.6684698 12.836397 -0.3074358 -1.4625216 -1.5592177 2.998071 6.2791166 8.439671 -9.535963 -2.884406 5.3931217 -5.475098 1.4590032 2.2756898 -0.69666004 -4.5678215 2.3865302 -0.76128244 0.81324923 8.145535 4.499894 6.705074 -2.2749066 -8.770179 -0.05860563 -3.272666 -4.7671485 2.0124605 -6.6722703 9.197361 3.467274 -4.511839 0.472397 -1.4379858 3.1368687 2.7390122 0.6604762 -0.66524607 -2.0829046 11.802867 7.7599525 -7.8784003 -9.311702 5.9524665 -3.2185411 -4.647168 3.5983455 6.5612087 3.7855697 -2.7838237 -0.096265525 3.1987393 4.3217244 7.4960737 6.2091246 1.6999545 -4.1698384 -3.6164083 1.8585362 3.811657 3.7493544 2.094026 -2.2570128 -6.382845 -2.3536382 2.974855 4.872979 -1.7974433 -3.1150463 4.087168 2.9208736 3.508076 4.129294 1.6913081 1.3435314 0.4462679 -1.6429865 4.613468 2.1838758 -7.5483117 -1.5160508 4.8973618 0.19367313 -0.26243472 5.5286875 -4.797364 4.2469177 -9.206644 0.41392747 -3.8361773 4.303683 -6.150115 4.1207976 -0.5979426 1.9222732 -7.883561 -3.7744153 2.2981853 2.1178453 4.6815906 -0.104987144 -2.040815 0.18398513 3.9324117 0.24461731 -1.3941282 -0.65473497 1.9726665 -4.512497 -1.1074165 -1.9819028 -4.605117 2.17969 7.9561634 3.3516912 -1.1393132 3.657266 -3.3998837 0.3611818 7.1223335 -5.0415716 1.6962576 -0.9882889 0.36168122 -7.1448116 -0.5377304 -0.8919397 1.5852627 0.62050307 4.941527 2.9547474 5.8871255 -4.625654 -3.3254435 1.520062 5.30547 4.2916346 5.6673307 -0.60066545 -2.6301498 -0.6387177 -3.3606367 -1.4830713 -5.035437 0.846607 0.2677897 0.14205964 6.3452544 -1.7152146 0.81397337 1.116267 4.3292017 -2.202792 10.82893 -3.9750094 5.320291 -2.4563727 -2.6315718 -7.415374 1.0191067 0.5415437 6.7575417 4.0191307	Glutathione is a tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine. It has a role as a skin lightening agent, a human metabolite, an Escherichia coli metabolite, a mouse metabolite, an antioxidant and a cofactor. It is a tripeptide, a thiol and a L-cysteine derivative. It is a conjugate acid of a glutathionate(1-).
442106	-2.392524 1.9037917 -0.5641165 -1.5797479 2.6085205 -5.568123 -3.3147109 1.2140169 -3.9695554 1.20768 4.0302253 -4.321058 2.3225405 7.547692 2.8831508 -1.985383 -0.8609948 0.885993 -8.898568 3.4948232 -4.229603 -3.8476715 -1.4325438 -3.4767582 -1.6694473 1.2342415 -1.3048129 5.8781815 -1.5590508 -5.1878805 -2.6049402 -3.7529697 1.8615489 0.4290483 1.3120537 3.7165914 0.8271904 5.3667006 0.16827923 4.1059065 -2.0498047 -0.77347773 -0.4109875 -1.4700114 -4.034072 -0.52205205 5.6099606 -1.6088755 0.000265792 1.1900575 4.896179 -0.6882683 4.525874 0.812961 1.8725 -3.3422382 -0.049375027 -3.5270998 -4.3770156 -1.5425519 -2.1397727 -0.5917671 1.6468253 1.2674434 -2.4411116 3.791615 -1.4647994 -0.8197228 0.11715591 -1.4820822 -0.802629 4.163138 -2.553386 -0.16133377 -0.912414 1.1026917 -4.6393185 0.86304116 2.0078907 6.9348664 1.3317595 -0.17676035 0.024517827 1.8841798 -1.7429863 -0.8947522 3.7097006 -0.53424615 2.9220932 1.1111592 -2.9624944 -1.5339097 0.32925555 -0.5508007 -0.9866375 2.7698553 0.09650566 1.4265933 -5.4792743 -0.5039177 -1.3549677 -1.5000834 -2.9494448 -2.694076 -0.63138515 -0.70277786 1.808121 -5.5888624 2.0261688 3.1351504 -1.5917394 -5.697371 -5.492825 -1.362027 5.911065 -0.12520331 5.455822 1.8842616 1.996553 4.4640656 3.4680517 -1.9463241 -4.0929933 1.3500441 4.155812 -8.9542675 5.3183203 7.33461 1.4266403 2.7463539 6.9102745 -1.8976681 -6.2215996 1.1426182 4.580893 3.9780772 -0.8143859 -5.435543 4.620571 3.8284848 -3.549696 1.2059813 1.5200713 4.503523 8.897313 -5.3022165 1.3446984 0.958694 -5.6495104 2.136012 4.9361453 -1.8922877 -13.533232 0.5355712 -1.4509938 0.20022973 2.9338727 0.23575854 3.9181707 -4.572812 -1.3455652 4.7140656 -1.9852029 -6.683383 4.2779455 -5.6428537 3.924095 4.7465324 -0.27586216 0.27960908 -0.60621923 2.835054 3.3880057 1.0176446 3.3086903 -2.4986982 5.752206 0.8346932 -4.108939 -5.0954328 8.517247 -0.25580943 -2.9255333 -3.9937558 5.87471 -1.5003976 -8.786761 4.1781883 -1.4971356 1.6298145 10.369126 3.2101924 -0.6326214 -3.6796222 -4.1017528 -0.4193052 1.4089643 1.3776239 -0.76484954 -2.1978605 0.10657904 -6.951338 2.3740482 -0.64093876 0.6236926 1.6263165 1.9375644 -1.105015 6.297807 3.202759 -1.9414828 5.30088 0.20247436 0.25953946 3.749684 1.6121869 -3.1917987 3.8102639 0.27254862 -2.547856 1.2858707 -2.7574918 -4.1360316 -2.4977822 -7.094673 -1.1792397 2.0518296 -2.8078074 1.4722123 -1.434866 2.309942 5.3630977 0.16061519 -2.803411 1.390506 -0.2832888 0.9543328 -0.7425722 0.17785396 0.7611995 1.2604792 -2.3147058 -1.5291919 -1.3965454 0.6747738 -2.709205 0.55425584 2.188937 -2.3542173 2.4962497 0.94700414 6.7059813 1.7012318 1.1571333 -4.4419746 0.23450401 3.7131639 -4.502479 0.85630345 -4.6997952 1.1840556 -2.7762067 -4.1862826 0.07392331 -2.5888357 1.4796202 0.7317611 -0.5372213 2.2391353 1.5503683 -0.29416418 -0.5069645 2.985145 8.766498 8.07856 -3.7140958 4.5338497 3.1267855 -1.8107798 -4.494913 -3.8037043 -5.7919254 -5.5655084 4.8860173 3.200262 -2.565401 4.603986 -0.44838604 3.116046 -1.9538616 6.231357 3.9286146 4.976427 -4.616233 1.3004308 -3.2451456 -2.0595326 3.334654 2.8416798 2.5980902	Hypaphorine is an amino acid betaine obtaine by exhaustive methylation of the alpha-amino group of L-tryptophan with concomitant deprotonation of the carboxy group. It has a role as a plant metabolite, a xenobiotic and a fungal metabolite. It is an amino-acid betaine, a L-tryptophan derivative and an indole alkaloid.
91852926	-0.5412664 5.4010124 2.1760375 -0.27351108 -0.42809087 -14.263747 0.54043615 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451551 4.833053 -5.865085 -17.758335 8.219983 -4.079647 -10.964177 -8.237728 -3.4654133 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396226 -0.99299157 3.036323 6.6943026 13.325782 -0.776576 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952364 2.3502762 -0.67497087 1.514681 -1.569937 0.10014412 0.39666215 4.5018044 -1.9016186 15.414293 5.071225 -2.960472 7.086114 0.22778577 10.022839 1.1750827 -3.0089846 7.7778287 -2.6367712 -1.1115576 3.4116178 -6.357154 0.16432613 4.996045 -3.8729384 -1.7793303 2.917012 3.8652372 -1.1532451 -6.938502 0.27618173 3.2820733 -5.74551 3.303668 1.6769507 -5.1550117 -11.56183 9.177495 0.1484696 0.9867764 -5.850927 -5.845757 -3.231464 1.7705348 2.8349092 -1.703927 6.72294 1.0605915 5.8220615 -3.0394998 -0.10691334 -1.6328975 -0.79756767 1.1505303 -1.8160192 -3.2019174 5.7278867 1.8389702 -0.18520994 -3.3552313 6.666837 -1.0396098 -9.955624 -0.81235784 9.087671 3.4371717 -0.91544574 1.8997761 1.2058558 2.5961123 -5.3285875 4.320577 4.440252 -1.588664 12.001198 -7.6564336 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976236 4.213074 -14.001407 10.092953 6.27787 -10.238258 5.289136 -1.43984 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946517 10.015042 -5.3307385 0.6036239 3.3390121 2.511063 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518 -6.2646976 2.156281 -0.113364704 4.6722903 13.991564 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.6168365 -0.45595407 3.0260868 -1.6807264 20.497828 5.0868125 -7.162913 -1.3658766 5.8895903 8.266325 5.8334956 -2.1897256 -2.2215676 1.354154 8.050971 7.9763465 -2.394207 0.44588393 -8.412935 1.2269812 -8.281725 -0.041509658 0.97333676 -2.6934462 4.478529 -7.17063 2.0555234 -1.3354115 4.8625035 3.8601265 1.958041 4.8742566 0.2977135 6.3661575 1.5044874 1.233397 1.5821555 1.157604 1.4895545 0.009337017 4.2301254 9.445969 4.5205545 -0.32026297 -1.6298763 0.15865268 0.031869065 6.067811 2.2066548 -1.6321404 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.2891422 0.01824037 2.7114751 -5.6156073 -1.0715356 -2.666243 -0.511101 7.28597 -2.2033134 -7.75846 -6.5513763 1.8627273 3.6862774 1.2904811 1.3951467 1.3100618 2.691945 3.1052017 -2.3676858 0.59149367 7.776645 0.33174103 -9.196285 -4.4018717 -3.6738207 -2.2958236 -1.8177825 0.24722157 6.9155107 2.0941484 1.0049824 -4.1320863 -1.8529091 -2.3237858 2.428402 2.312421 -5.5802064 4.798779 5.1460443 6.4511976 0.41060448 -11.204771 -4.998458 3.531617 -6.362908 -4.0652924 2.0251517 0.021512855 0.74466044 -3.2730854 5.152135 2.7190123 6.5477266 0.13080625 0.9979303 0.5940475 -0.19151601 0.29277378 11.654605 10.529101 0.02047409 -5.2062483 3.9324453 4.8011904 1.024403 -3.184536 1.3031197 0.3425609 6.616689 -7.39277 -5.40241 -4.20241 8.56161 2.9970422 1.861571 -4.7428527 13.6336775 -0.8220173 2.6260965 -11.273514 -0.8736185 -3.797534 5.5342727 2.739456	Beta-D-Xylp-(1->2)-beta-D-Manp is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-xylopyranosyl derivative. It is a glycoside and a glycosylmannose. It derives from a beta-D-xylose.
17170	-3.305883 5.5619817 -6.317988 -1.7670803 1.9311523 -5.6859303 -5.8382525 4.339529 -9.808297 7.0062675 6.666338 -7.862688 1.0215895 5.7641635 7.633633 -2.4706414 1.7785516 -0.6998931 -11.154982 4.278456 -4.6099143 -1.4882358 -0.12716521 -5.867299 1.850681 1.6602453 -2.0664647 5.67918 1.5464437 -11.528643 1.2059184 0.18303747 -1.0223844 6.170805 3.47376 2.975538 0.24931097 5.8409343 0.60401535 -1.4671861 -3.0406113 3.1006691 2.0518825 -5.3878174 -1.5949416 -0.62282807 6.5978246 -6.18073 -1.5056298 3.3274746 6.7971997 -3.5054617 4.9896517 0.78798795 -0.12759176 -1.07615 -2.4886796 -6.8943944 -5.2365904 -0.040149525 -1.7209495 1.9431959 1.0184635 3.2281268 -5.3262076 3.6983495 -0.07739523 -2.193905 -2.6592503 0.47182924 -1.3583888 1.0236161 -3.5535648 3.371011 -2.1718845 -1.4692335 -2.3590863 2.44912 7.3540487 5.8446417 1.2342263 -2.571836 -0.77889276 0.5676056 1.6120505 -1.0840073 3.6192377 -0.8654212 3.615634 -0.32469293 0.106114194 -4.6051893 -1.614282 0.20912409 1.7196343 1.181033 -1.0866306 -2.6436527 -2.1797266 -1.9025357 -5.12278 -5.294217 -2.3142474 -0.29122305 3.405296 2.8623967 0.24003951 -5.317629 -0.55377936 2.1175318 -6.689172 -2.241613 -7.165983 -5.4565077 6.232306 -1.756731 5.5554357 5.7433276 -3.627197 5.8277855 1.8629316 -2.3579545 -1.1758584 0.7090535 6.2163014 -7.557682 5.366779 7.5894084 1.194634 3.8782709 8.690986 -0.4193407 -10.334866 4.1831546 3.2671597 2.5839293 -2.7490935 -5.7945666 0.4279329 1.8073242 -4.2583523 0.7641069 0.7721847 0.8777293 6.7561545 -3.8468015 1.1531858 0.66192305 -6.406258 2.1467001 7.9741063 -7.28355 -9.65082 4.0824933 -2.3381317 -4.549991 2.0591495 -2.5540652 1.6254199 -7.8378663 0.59308434 -1.9130498 -5.4753537 0.07293564 5.2329926 -2.8686905 9.589271 7.920558 -2.980113 -0.52800095 1.2816464 -1.1728804 5.586171 4.3231196 4.8245735 -4.6528397 4.3124804 0.55554396 -9.135405 -0.26452926 8.315176 -0.65341693 -5.719939 -1.3718818 3.5786035 -0.5698693 -8.237396 4.74832 -3.8456898 -0.49384424 8.234122 -2.0889182 -0.33289683 0.5384507 -2.5979238 -4.0715585 4.4098964 -0.026692495 -0.67454255 2.392128 4.4893575 -9.919761 0.11342825 -0.16522905 3.2723505 1.3022923 2.8246002 -1.560701 4.3504963 2.7561936 -2.7952578 9.909924 6.2972918 0.9584843 7.454001 3.4188232 -1.2752153 6.532461 -1.5158653 -2.5719922 1.4696031 -9.846566 -6.5785294 -2.9543471 -5.040769 1.5039597 5.04927 -1.3499119 1.8586956 -1.8514755 3.3710315 8.509462 -1.0338129 -1.7858528 -1.1330168 3.5546641 -6.2519436 -0.80146503 1.0394067 -2.2820039 0.003025744 -2.6942341 -2.306559 1.2512647 -6.794313 -2.21678 4.3145933 1.1051297 -5.9752626 3.4398372 4.3454056 3.792462 5.558405 3.7158015 -2.9090765 0.887728 3.168388 -2.8182278 0.5465579 -6.483144 -0.012121767 -0.10754982 -4.8692565 3.0994139 -5.2469177 1.537467 -0.15119426 0.9753439 1.7512001 7.5392895 -1.3962004 -2.2461357 0.82091826 6.615872 9.243017 -7.714102 0.83414733 6.752688 2.0716944 -2.6276965 -8.290567 -6.4302974 -1.6238108 7.583613 0.16346364 -1.8970355 6.5947924 -1.961026 3.0837054 1.2403377 0.74029297 0.46059474 5.417648 -3.103288 0.6963844 -6.210382 3.4153278 3.6402159 4.4140983 2.8020678	Auramine O is a hydrochloride obtained by combining 4,4'-carbonimidoylbis(N,N-dimethylaniline) with one molar equivalent of hydrogen chloride. A fluorescent stain for demonstrating acid fast organisms in a method similar to the Ziehl Neelsen. It also can be used to make a fluorescent Schiff reagent. It has a role as a fluorochrome and a histological dye. It contains an auramine O(1+).
91828233	-14.015077 33.451534 17.485727 -2.7387595 3.5898216 -93.86612 11.608739 -3.3269577 57.636227 19.98445 -2.7099771 -21.975256 -47.07186 32.89633 25.894886 -12.313726 26.428202 -41.87386 -115.00083 53.831158 -28.476542 -73.4765 -52.643642 -22.35568 -44.29917 11.524845 11.071588 29.785254 8.549007 -29.791569 11.760494 -8.520685 13.457912 41.99008 82.32364 -0.51647276 -23.826426 49.54441 9.953644 0.07228806 -52.360832 20.398987 -10.066764 4.2323494 -14.055537 -2.1548104 -5.212931 31.95053 -3.5888255 100.8689 34.464634 -15.372099 48.452217 5.699296 75.688896 2.1475933 -19.430357 47.40542 -18.535269 -8.512415 20.797144 -34.33213 4.0480747 27.08907 -29.857817 0.10365256 21.640411 20.09576 -2.2239811 -37.08113 2.565248 21.122208 -52.103344 22.564217 0.39161175 -31.59347 -83.79829 54.045307 -3.745359 13.724382 -48.79003 -33.414734 -25.093576 14.858151 27.325825 -12.082428 41.849472 11.223409 37.787 -17.286913 -8.142795 -0.68490607 -1.7656187 16.999636 -10.290526 -23.056826 41.078682 13.517282 3.5052295 -18.729097 47.077843 -6.003077 -64.62704 -2.1584725 44.6776 20.954536 -6.193233 2.9731212 6.7205143 25.196695 -36.050037 30.366623 17.638304 -8.776518 69.70238 -45.393158 -19.293806 25.590595 49.747044 36.8556 44.367256 16.721453 -52.708027 -18.01043 32.081898 -96.02213 79.85012 37.39826 -60.722458 38.88152 -0.5276264 18.864697 -60.728382 80.43274 101.51725 22.248144 24.00841 -16.986717 72.61453 66.626724 -39.019928 -1.6827798 15.513343 19.830816 103.76133 -35.497185 -36.54383 77.74421 -61.052254 9.786465 41.457645 20.611649 -44.94383 19.90519 -1.094642 26.846462 86.94404 47.02666 93.760254 -22.190428 -88.26378 5.9366455 -41.204372 -1.4897828 28.212008 -12.022549 132.6781 38.526302 -53.396366 -1.0576456 39.788696 54.741833 37.53135 -9.627306 -15.467729 2.1595058 60.584362 60.02543 -15.314151 -10.176996 -51.947716 11.243344 -47.30838 0.94220245 4.82671 -18.41888 12.180372 -37.558662 16.32408 -4.8721166 31.03315 25.61765 12.912551 32.088947 6.438749 32.593426 7.8554463 4.005877 10.791156 11.62969 3.4996567 -7.5808487 26.356709 65.78779 25.080524 -4.346028 -12.08758 3.626846 -3.4475977 37.69285 9.56651 -14.576037 -36.78699 -20.007029 -25.473457 41.061306 -8.992912 1.1160371 21.393927 -28.116589 -10.766962 -4.081953 -2.5995517 44.040886 -19.770033 -45.637123 -47.23077 15.081813 22.48638 23.645174 0.04402989 12.323729 13.427865 5.6478024 -11.431008 7.398682 51.85553 -4.4749556 -66.92059 -30.620604 -15.131946 -5.855741 -2.76355 -12.351118 40.42621 11.77212 8.972592 -35.202106 -11.918487 -12.48411 16.502525 15.897493 -30.117056 29.142256 30.225977 41.43573 0.5506575 -69.861595 -30.048521 19.647615 -35.365795 -28.376524 10.71382 -7.2663827 10.302113 -18.96809 32.99561 26.797062 48.236046 -10.005932 4.912281 0.62665 6.8634186 4.1344285 71.943054 64.827156 -8.821191 -32.11165 35.352913 31.622585 1.0423571 -14.794812 11.536874 3.7096803 45.857975 -42.278946 -28.542892 -20.475885 58.1492 15.674891 22.899286 -29.549608 82.68677 -8.785574 20.664618 -70.769226 -13.434103 -19.287857 38.351475 17.834972	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino oligosaccharide that is a dodecasaccharide derivative in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
118987289	-4.6749463 8.564787 -3.4462175 -5.6724467 0.27982923 -12.490488 -11.175825 5.41579 -7.404498 4.3168416 8.406987 -9.698511 2.1557217 8.860387 2.6755242 -3.1285613 3.7229028 -0.1426416 -15.624012 8.258667 -16.141453 -3.7103176 -0.158542 -12.512921 -4.135943 -0.027213246 0.03884602 10.89256 -2.9733765 -8.507447 -4.412403 -3.0565405 5.3002324 7.641252 0.56577367 7.127723 8.569435 3.5270314 -0.12480681 5.380052 -6.126457 -0.62700415 1.3577404 -5.964214 -9.747533 -3.9660006 12.026875 -4.833829 -2.2012348 3.8087554 12.348393 3.5370939 7.2552624 5.6704235 -0.24162179 -0.06926292 -0.7921165 -8.822542 -8.645423 -2.504018 -0.42766604 -2.3810105 3.1127756 4.4864306 -5.285412 6.3503594 2.8898118 2.4634986 0.4615593 3.4652023 -1.3660121 10.008239 -6.383429 -1.3915594 -6.6524954 -2.5905387 -7.190858 5.0185547 11.405666 11.321043 3.8038576 -3.8098927 1.0346223 3.4759936 1.2514123 -5.903042 3.6254802 -0.1839602 13.045314 -0.16624835 -7.0060973 -11.604767 -1.1371176 1.8116946 -0.6154071 4.1321816 2.4349911 -0.92022294 -12.52687 1.7184591 -1.1760763 -3.4752843 -5.530235 -6.267403 2.6358078 -0.2340264 -0.7335209 -2.7592282 1.0043244 6.0397234 -5.405028 -8.946269 -6.600258 -2.1921594 5.171206 -5.920969 3.789789 4.11214 4.5370045 9.094555 5.7832046 -4.475607 -10.701579 -2.111372 9.162952 -11.43248 13.300895 15.009802 2.6321125 3.302312 14.461669 -1.6618205 -17.083496 6.6297994 12.535007 7.0905886 -3.79855 -11.076878 8.595066 6.903545 -3.463585 0.38849193 1.8391017 12.82086 16.785797 -18.938679 -3.8292994 4.9544315 -11.858731 3.6666138 10.229523 -9.257116 -18.682661 5.573988 -2.0387092 -3.4242094 9.271688 2.9903545 2.5444703 -10.948592 -2.9022498 0.6684336 -7.132102 -5.969022 3.7195685 -11.115719 18.264706 4.5111666 -7.129532 -5.356792 -5.7005396 -0.7384552 12.109351 0.17722507 8.525815 -10.682965 11.679494 4.6289763 -10.20376 -5.8137345 17.534954 -1.528532 -7.8026257 -1.7371253 11.60409 0.6497363 -15.28343 7.2058954 1.2155509 5.974319 20.224854 4.6247683 0.32095113 -8.793571 -8.158073 -4.233516 7.253024 -0.63313067 -2.3537693 -0.74749124 1.6582446 -12.317296 4.8272176 7.0018163 -3.1400604 3.239048 2.7565477 -2.398883 13.423428 8.276022 -1.2152244 10.598433 3.3188705 4.331621 12.812397 4.658717 -9.28205 5.4522343 -1.9808147 -2.5680828 6.188109 -12.21361 -12.74154 -5.769085 -16.388447 -0.051305145 6.571761 -1.1000586 0.29455703 -2.5993814 3.3927546 18.0883 0.18134558 -5.199927 1.8122748 2.8321946 -1.5840708 2.822519 3.78788 0.07309647 2.457727 -5.1062927 -6.49539 3.7614543 1.7981716 -6.746269 7.2853327 3.426113 -12.616643 2.8728259 8.746767 11.703615 9.014836 0.9552033 -11.540891 0.99090797 8.856316 -10.089348 2.9957588 -8.40676 -0.9119761 -3.6137617 -8.929757 3.8153973 -8.97988 -2.6499114 0.058379307 1.2628827 6.000659 3.4277062 3.378766 -1.3436091 5.9114513 15.544003 21.493034 -10.299775 6.6090097 6.8347116 -4.102649 -4.8390718 -13.428361 -8.531978 -10.747253 11.410985 10.549152 -5.7702837 2.3588138 -4.581549 5.239817 0.04895232 12.77004 3.7048752 10.742626 -9.20479 1.4850006 -10.630338 1.4147103 5.207056 6.0250025 6.5623264	GGTI-2133 is an organoammonium salt resulting from the mixing of equimolar amounts of GGTI-2133 free base and trifluoroacetic acid. An inhibitor of geranylgeranyltransferase type I. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It contains a trifluoroacetate and a GGTI-2133 free base(1+).
656929	4.190741 16.74925 -0.99215114 -2.501784 4.9740076 -17.03541 -4.9540157 10.95154 9.459028 6.921745 6.900193 -13.069191 -3.0357404 16.362825 5.660353 -4.4335775 5.297091 -1.0904353 -24.572544 11.023827 -10.205272 -10.766047 -14.563568 -6.6752 -11.764782 1.5574844 -3.1525464 10.032745 -2.4957585 -10.06843 2.286021 4.635591 4.6113257 8.975596 15.680438 3.2013376 2.1006787 10.4547205 2.2205527 -5.3062787 -8.340374 4.3643055 -3.493321 -5.2849226 -10.560941 1.1186129 7.228807 -1.4021196 1.3174646 5.435042 12.382535 -4.207039 7.125958 7.941571 10.037759 -3.4881368 -2.2664213 -4.2300663 -7.90229 -8.516352 1.5804362 -7.4479384 6.0678716 8.8705845 -7.292512 0.61064357 1.0767535 2.3875093 2.1371393 2.377756 2.644701 3.281742 -14.538741 1.4844315 -2.1511505 1.0710657 -14.34566 11.172073 5.972542 6.5863037 -2.9270217 -7.8572474 1.8497752 5.1213684 -2.2625315 1.2990676 9.799218 4.2627354 10.513607 -9.367984 -6.0985513 -4.3676133 4.3406396 -0.89012843 -4.976441 0.35787892 9.75038 -2.7407863 2.3205032 0.12840807 6.368239 -0.7436094 -12.242879 -0.97823703 3.044147 -1.5559121 5.0320163 -1.553238 3.7302678 11.349842 -9.527419 0.15789437 -6.4944 -5.2552085 14.458018 -4.2033253 0.9065816 1.6070703 11.430024 10.056905 13.735998 -1.8762678 -21.157871 -0.18653925 10.322566 -14.918798 24.106337 8.363883 -3.877872 12.735359 6.000269 3.7515075 -15.649062 12.68464 24.497807 2.4606817 7.875131 -1.4907557 17.96212 15.097537 -1.5799059 -2.5251882 1.0526927 8.921449 19.058826 -11.549899 -6.0564938 20.133574 -18.45552 3.6614363 13.788298 -0.030182093 -20.713083 0.5840731 -4.5205445 3.7412353 16.592188 13.632314 14.005136 -9.946425 -6.774301 -0.40433136 -18.79412 -3.9342024 5.3032246 -11.298334 25.574362 7.209076 -5.328391 -1.584376 6.4210873 2.5994654 13.875557 -6.553 0.98577 -3.255522 12.830575 3.4607947 4.450988 2.7590616 -1.7995669 -1.3095732 -3.5267365 -6.2013545 10.9610195 -2.3068297 -0.32671496 -2.5031776 -0.03196766 -5.8137856 16.166855 4.5442233 1.5156155 -1.815342 -5.0357714 2.5130682 -2.281082 -6.5353694 -2.9935281 -2.7047763 -2.180152 -7.198617 7.968496 12.036645 3.774524 4.8120613 0.96839637 -6.5803266 9.992702 10.294155 2.6346338 5.440133 0.31367838 8.821644 0.14776556 9.821928 1.2018723 8.453805 5.8913608 -3.6584759 -2.746684 -16.369585 -7.397334 3.6671977 -10.101366 -9.8119755 -1.3389359 -5.108413 4.881015 -6.4162073 -0.190653 10.006411 -0.75665945 -2.819292 -2.2657247 1.3017442 10.084938 -1.4750717 -2.1618972 -3.2131453 2.7089665 -7.7428584 -5.322196 -2.001347 7.623792 -2.0574825 2.680861 -4.1319227 -0.85601646 -2.956735 6.4394603 6.5289 5.971184 0.48166072 0.2260304 8.211829 0.2266996 -16.67449 -3.631261 -5.4117403 -4.8704147 -5.012074 -3.4413905 3.4509299 1.5075562 -3.0206184 2.454001 2.7179666 0.60333216 1.2665521 0.3969955 7.086586 8.755014 -2.3865218 17.84141 2.7605171 2.7960699 -8.399754 -1.1616467 3.0945356 3.4929512 -7.629351 -3.6240878 0.6176802 5.621817 -11.681384 1.4477085 -6.0561547 3.7156224 -5.582721 5.691098 -4.1346006 10.198521 -6.120976 2.6426084 -10.576441 -4.2831025 4.5001664 1.7043097 4.32986	ADP-5-ethyl-4-methylthiazole-2-carboxylic acid is an 1,3-thiazolemonocarboxylic acid that is ADP in which one of the diphosphate hydrogens has been replaced by a 2-(2-carboxy-4-methyl-1,3-thiazol-5-yl)ethyl group. It derives from an ADP. It is a conjugate acid of an ADP-5-ethyl-4-methylthiazole-2-carboxylate(3-).
11578944	-0.9878391 16.462639 -2.3852174 -13.697379 -5.243795 -21.998333 -16.83722 10.784213 -5.3700876 13.217122 17.89013 -16.371185 2.7633498 10.118145 11.064151 -10.148515 10.864335 2.037521 -32.22198 8.688129 -6.3694506 -10.360072 -0.26807666 -19.101744 -3.0098903 -2.0311077 -3.2472057 25.36197 -6.6407285 -23.80487 2.4402747 -5.0094094 -4.155496 11.293366 9.710576 10.491065 -3.8164682 25.26339 6.1353736 0.9323175 -8.072185 12.228007 -2.3913698 -24.177778 -1.6036575 -3.7279897 14.023385 -5.92071 0.050451584 16.482878 26.813091 -7.5157886 12.996856 11.45817 10.13257 -4.018545 -2.433622 -11.761329 -12.309498 -1.5812275 -6.550541 -7.740727 -3.7100005 15.474291 -8.174596 10.656959 9.407747 -4.8869877 5.927946 9.870038 5.5796237 0.40974838 -18.442844 10.927889 -13.312112 -4.9043036 -21.823206 21.713442 22.648365 17.779486 -7.2172303 -9.579607 -4.435542 4.291236 10.752072 -3.8039885 6.760854 10.119636 28.533638 -9.660529 -5.088022 -8.66671 0.17404722 3.850889 0.083374694 0.29142457 13.433121 -7.168331 5.02466 1.2497656 0.90896654 -16.746363 -14.368651 -6.3115644 -10.259283 4.3837624 -0.39789712 -18.959492 2.2860563 15.367846 -14.494252 -2.5729804 -21.89711 -3.8447907 16.801111 -1.2940729 0.2678718 12.951961 0.7555895 18.77939 14.293396 -3.528994 -6.769968 -6.6708345 16.270102 -35.148766 25.694538 26.249022 -1.7426355 19.253035 21.944822 -4.7202587 -27.77595 19.271204 26.820314 17.321716 -2.496306 -2.6694686 23.414385 17.873072 -16.39268 -3.6440966 -12.302728 6.799226 28.577816 -34.23474 -0.2815033 12.4087515 -17.943533 4.1288548 18.995827 -8.927052 -32.19998 6.735607 -6.36462 2.568481 17.77962 9.859772 21.768139 -19.655727 -23.731113 0.15120971 -17.36929 -13.091193 17.202045 -10.94698 33.514824 28.852303 -19.98178 7.0016537 16.240292 12.473485 15.501253 10.628887 6.563197 -9.351324 27.21638 17.078718 -25.176777 -2.7730088 13.193954 -1.2404633 -24.340921 -4.0867867 4.5426035 2.0695562 -21.098785 22.188507 -4.4161425 4.4507465 16.787394 9.595859 5.971578 3.4388561 -4.608547 -12.001972 16.131416 6.9335732 -1.4920028 6.8605347 -7.402857 -18.650248 2.2445776 14.994155 0.9332223 -2.7383633 4.9693704 2.9570427 7.9790063 14.500787 -11.471366 14.078161 12.243477 -5.0675607 14.344075 9.85322 -6.065885 9.109711 9.094892 2.8760648 1.9245008 -8.849345 -26.262032 1.4311992 -25.524767 1.0452542 16.926065 1.2691433 3.4230063 -7.5774603 17.489302 27.908257 -2.8844788 -17.26562 -1.9893111 13.825134 6.7341356 -0.54152423 -8.619769 -5.851907 7.1532216 -0.76135385 -7.602073 -1.6782329 -4.1903915 -9.899382 13.418709 5.928652 -13.120792 5.4369698 10.825162 9.143838 14.141895 -2.902649 -9.254442 -3.3531103 10.163837 -11.844208 2.8591812 -18.428198 8.005958 -13.918954 -5.807469 2.3846502 -5.961741 6.477773 -8.86244 0.9535465 4.1609554 7.783231 -1.2041048 -6.5253625 14.176877 24.608377 32.412533 -3.5248466 -5.201045 -0.3000673 6.464122 -3.3159337 -24.593702 -12.725939 -10.5833645 10.758983 10.723017 -1.5033518 20.56329 -12.732028 16.016981 4.23326 14.603026 6.03088 23.880999 -10.391341 14.89579 -22.081015 5.089167 4.9595017 12.019466 12.911023	Rhod-2(1+) is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion.
42636900	-0.6479144 4.992915 -3.4648328 -2.2270217 -2.8941426 -6.8564157 -2.9911437 1.0627186 3.8597715 1.4689589 3.0621967 -6.3402004 -1.1913811 10.864931 3.3113687 0.46330962 6.110933 0.05532092 -11.826592 3.72822 -2.2861786 -8.309158 -0.9675658 -3.366202 -1.1349126 0.13746637 0.658893 8.069824 -1.4828436 -3.6933901 -0.24191418 -0.23767318 3.322866 5.6242948 4.62399 3.7810464 -1.2734232 1.8774275 -0.24128595 -1.374827 -2.6349943 0.82538897 1.6770377 -5.577889 0.57271326 -1.5126998 5.364036 -1.9657938 0.54964936 7.505369 5.387568 -1.8721777 3.60295 3.1713836 1.1221224 2.6462755 -4.2785234 -0.69802034 -1.3218528 -0.71223974 -0.60382676 -2.0753453 -3.198166 2.0205002 -3.1060863 -1.2567872 2.025281 6.315006 -3.1376152 1.5880986 3.5665755 1.6302581 -2.663196 -1.0352774 -0.07062405 -5.0553126 -7.0515113 9.819504 7.9707975 7.4626875 -0.90177345 -4.7056823 0.036244184 1.9500372 0.7188812 -0.82407016 1.8734426 -2.9125166 8.308337 -5.1072626 -1.1399281 -3.6104803 -1.0549597 0.5611481 -0.37261608 2.4136622 3.7867575 1.8445293 -3.5184875 -0.41672423 0.81604373 -6.7988677 -9.213867 -1.1901611 7.9746814 0.2698404 -1.3131152 -1.43313 0.370075 0.24628529 -4.865511 -1.195714 0.23226249 -1.8138568 7.764005 -4.124051 0.30555108 -0.8386862 3.9056742 6.5953693 4.593064 -0.73360467 -6.322911 -3.5436769 5.752228 -7.011614 7.6275334 3.660311 -5.0260625 3.751408 2.923821 1.7868825 -8.336172 0.6172367 12.701791 4.7984557 1.9889536 -1.2994062 5.5690265 10.743343 -4.7388787 -1.0143958 -3.480155 2.6128898 8.210072 -4.3764005 -5.520883 3.2328148 -6.1786537 1.1391662 7.19065 -1.7709187 -13.340917 2.9287748 -0.67906696 0.42527062 8.696729 2.303888 0.8062143 -6.5572114 -4.3186226 2.3265154 -4.323294 -1.2624866 3.0704668 -3.368289 11.246728 3.8506765 -3.3248148 -4.053305 0.32832015 2.6181061 5.0441203 -2.1577737 -0.747203 -1.2743795 3.9030745 3.6811213 -0.9124669 5.2695055 0.5379989 -0.94881874 -7.755822 -3.0496483 0.69753027 -3.3000886 -3.5248742 2.9980254 -0.19196562 -0.32600015 2.873511 3.351778 2.5354152 -0.0024552047 -4.3175926 0.6062596 3.3710861 -2.1819487 -0.48159483 0.16115534 1.3850055 -6.740929 2.5939043 4.4441442 0.6302642 2.9223592 -0.77243626 -3.7006278 3.8724794 2.4865496 1.8742434 6.9207544 -0.5184553 0.7996533 1.5787733 1.4091446 -0.46085 2.6204622 0.5472364 -2.7735615 1.0935671 -6.376463 -2.5688107 2.2141387 -4.0038066 -4.291265 3.3910983 -2.8475683 2.661859 -5.4778485 4.4594254 6.261145 4.4484787 -1.8155897 -2.5015926 -0.19040011 0.9087236 0.2583633 0.52510905 -3.9829822 -2.9349148 -5.8216004 -6.3141747 1.2264284 1.7508945 -2.4385612 2.8612516 -0.5552063 -1.040379 -2.209932 2.934122 4.6100206 -0.009369642 1.6499567 0.106278256 1.3142732 2.9431694 -4.8165674 0.66655576 -2.2493896 -1.5671467 -5.4435697 -4.2625337 2.9154286 -4.7111278 0.45691073 3.9995694 0.9992616 1.2317207 2.5092604 2.2276409 -0.871112 -0.65366876 8.020628 7.6079416 1.2676725 2.7161572 1.7609658 2.2149415 -1.3906355 -8.025925 -5.5726933 -2.5902684 4.438427 6.2094393 -7.0391097 -1.530801 -1.0253186 8.328953 2.8683112 -0.964315 -1.3669474 9.218197 -1.2903221 0.538802 -8.409323 4.3278356 -1.4562448 2.5136297 5.357108	Pleosporone is a carbotricyclic compound that is 1,2,3,4-tetrahydroanthracene-9,10-dione substituted by hydroxy groups at positions 1, 2, 3 and 8 and a methyl group at position 6. It is isolated from a pleosporalean ascomycete (MF7028), an endophytic fungus from Anthyllis vulneraria and exhibits modest antibacterial activity against a number of bacterial strains. Additionally it exhibits cytotoxicity against HeLa cells. It has a role as a metabolite, an antibacterial agent and an antineoplastic agent. It is a member of phenols, a carbotricyclic compound, a secondary alcohol and a member of p-quinones.
12054543	4.905962 9.21919 1.9494443 -6.438023 -2.2652237 -5.026797 -7.872697 0.66166174 -11.9093 8.71925 15.579689 -6.796165 6.0187507 1.6923332 1.6553845 -4.1119084 6.194831 7.514145 -12.5794525 2.5694284 -0.07173223 -0.10760656 1.9680748 -9.187486 -6.2398243 5.0138135 1.408122 12.395325 -5.634644 -6.621958 0.6176299 -6.7449775 -5.4531283 4.5625634 15.266206 7.7016845 -0.49385783 10.716168 0.446717 6.3117895 2.3488271 -9.877526 -2.61559 -2.6703203 -9.122256 2.4804273 -0.45833895 2.3336658 -3.3398874 5.3028603 10.156066 6.469815 7.909108 6.9330077 3.129012 -6.6844654 -1.8519329 0.201419 -0.23635578 -4.2331986 -0.11178396 -11.024143 -1.8169926 14.517675 4.2924905 1.7251215 2.2232592 -0.51588225 6.119969 -10.482111 3.9546118 -3.2768128 -4.5431967 2.3178024 -0.8899596 4.0925627 -3.6464834 10.179995 4.7234874 2.6213908 -4.4346504 1.7585781 2.8523502 12.522921 2.7794912 -0.12531514 -1.4534543 -0.4387047 12.979031 -10.494126 2.9244153 4.2437735 9.472823 -2.9113467 -2.3627677 -1.0930501 0.111149915 1.3640431 3.4536014 4.9082546 4.4706297 1.0054095 -5.73378 -0.6016159 -10.345232 6.8345895 0.34172577 0.128899 4.6063514 9.237683 -5.0230885 1.4411207 -12.984648 -5.707821 -1.5397128 3.5646012 -8.939431 8.986364 7.5419836 9.39233 15.820699 -0.05715128 4.185027 0.7644299 11.29845 -21.673233 10.659305 15.119389 -4.065653 12.968124 11.75125 -9.153485 -5.3086615 4.0289803 9.508991 -3.9746137 4.6909714 1.1179208 12.400048 5.5432334 -3.6560123 0.41721734 2.4863284 4.2135687 9.97404 -17.434381 -4.3819404 11.268991 -8.946633 -0.7024207 -1.1479332 -1.9444095 -11.308161 2.7085874 -3.3809724 2.150165 0.0706804 10.291955 16.82475 -4.1550307 -12.700557 6.4451523 -2.4658186 -5.6831985 11.0580635 1.8186274 2.9404554 12.702286 -4.9122705 6.7151484 1.2936367 8.66418 -1.1853182 5.182993 -0.24781565 2.3229885 13.745605 3.6493125 -8.415157 -5.807516 0.5564521 3.8417556 -4.8175893 -0.040071547 8.483783 2.1819553 -4.6794844 -1.3096511 4.5320086 7.777599 1.1589943 12.245943 1.2613374 -1.718846 3.8640583 5.5600214 7.340006 4.9093447 6.6645045 4.0713973 -0.6121365 1.8337892 2.2131355 0.07402786 3.9703152 -5.9488387 1.0151637 -5.238507 2.8666258 -2.1496143 -5.4392915 2.7837086 9.543058 -11.101208 4.481704 -3.3696804 1.3651052 -8.594296 7.1803656 -4.2862988 -4.6728754 11.334456 -7.7779965 4.1374655 -19.35696 6.656658 -9.367151 -2.2042174 -5.6562014 5.5658007 6.8543625 1.9809563 -0.953041 -7.666912 3.35836 1.9196728 12.488964 -3.479814 -9.077287 -6.8669753 -2.9609368 -1.2512778 3.1812773 -2.4122424 -1.2522911 5.2596035 -1.3590105 0.50154275 -4.597315 14.387349 9.800227 1.800813 -1.525177 0.512978 5.5210605 -6.573346 10.43351 -2.775823 -10.244545 -6.896496 5.507018 -4.79136 -5.6837335 -5.6470895 3.3918974 1.7327222 6.7568827 -4.8368044 9.821214 -2.3387024 -5.941141 -3.2274144 0.44803205 2.8688717 -2.4703546 14.541545 -1.2522311 1.8398871 10.397457 -5.57011 -8.120313 6.959869 -4.6387024 3.3202536 8.367593 10.300638 2.7536836 -6.9644547 7.391593 9.003414 5.4481316 2.736236 6.22433 -0.96372694 6.0072064 -1.410549 3.1704369 1.1135623 -0.05966495 2.4253287	Ethyl (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid with the hydroxy group of ethanol. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.
22497	-0.29447627 0.4668901 -0.9547337 0.5600998 -2.2070613 0.9557108 1.7151253 0.23892483 -0.040407833 0.110627 0.58077717 -0.07387478 0.99098134 -0.554833 0.66863257 -0.8494702 -0.15373544 -0.9587868 -1.2266957 1.1156108 -1.1019924 -0.37020367 -0.58299315 -0.2489205 -1.4245081 0.13198555 -0.61635077 0.3613899 0.37496305 -1.6513424 -1.1181843 -0.17508198 0.783419 1.082719 0.9222673 -0.20678906 0.2513885 -0.32562107 1.8254054 -0.00874345 -0.68628734 -0.09087909 0.5773119 -0.41505593 -0.77009547 0.3133939 1.2810035 -0.6609787 -0.8548852 -0.36777136 0.8703849 -0.03517032 0.10230074 0.33947653 0.96401316 1.0506473 -0.52409047 -0.76934373 0.034665935 0.11178951 -0.097764745 0.23935091 -0.11140597 0.71398395 -1.3435862 1.1430885 0.554284 -0.011288809 0.15195657 -0.0054231733 -0.26478013 1.1268293 -0.4395866 -0.20190144 -0.3634437 0.30129576 -0.8068721 0.7762958 -0.20639795 0.7626978 -0.5275151 -0.3694819 0.36222258 1.0142494 0.058762833 -0.55177903 -0.05022583 -0.8722741 0.98703736 -0.4718627 -0.09909351 -1.0061485 0.28680652 -0.15495816 0.033933207 0.11985214 1.2330569 -0.96319735 -0.69816047 -0.10928105 0.62917006 -0.32226166 -0.43727064 -0.17863789 0.5961826 -0.40591606 0.4217366 0.25336576 -0.6492778 0.7158245 -0.054871615 0.5496995 0.036160596 0.21635346 -0.9085196 0.888736 -0.24751124 -0.34235567 0.56080496 0.40945166 -1.2358171 -0.044034854 -0.8715136 0.029616587 -0.80199325 -0.40869364 0.13692012 0.82696605 -0.03295797 0.038597934 0.8927583 -0.8502661 -1.2753834 0.11477147 0.61569214 -0.20078841 0.7160711 -0.7589097 0.94690716 0.106852174 0.3536061 1.343868 0.14114365 0.61454135 1.5134268 -0.45597786 -1.4708794 1.1003028 0.26088214 -0.061207607 0.8484765 -0.31912997 -0.5466394 0.30472338 -0.6989952 0.6284146 0.84617347 0.4964838 -0.53760684 -0.82243294 0.19447792 0.08559488 -0.50249434 1.2359967 -0.1878069 -1.9215915 1.8297385 1.0105718 -1.0098355 0.7133899 -0.32371318 -0.23449235 0.24521407 0.39477938 0.6267853 -0.001028724 0.45285514 -0.022215866 0.27640066 -0.042622056 -0.19259845 -0.11570923 -0.6265062 0.086212076 -0.45632535 0.90316623 -1.1838634 0.8420884 -0.062011305 0.054640945 0.9204937 1.3217431 0.5918515 -0.37116778 1.0223036 0.46472588 1.019954 0.1661224 0.82043535 0.10338503 0.27037776 -0.4674193 1.2679989 0.71012974 0.17039731 -0.18160182 -0.38505924 -0.6644473 -0.51423764 0.79651606 0.2773004 0.72236097 0.6705329 -0.02654328 1.6507623 0.12662053 -0.83100855 1.4086703 0.5901917 1.7489284 1.3830073 -1.3402065 0.42210782 0.1747148 -1.4038054 -0.040648393 -0.4113841 -0.62753606 -0.013801619 0.29603702 0.9296785 1.2633656 0.45019424 0.5779345 0.06814203 -0.19128501 -0.7514383 1.173096 0.25043544 0.23007347 0.064952984 -1.835737 -0.98959905 0.7051885 -0.98870635 -0.48786956 0.6642451 -0.27091476 -1.6375337 -0.845838 0.22755153 -0.28556103 1.8461349 1.1073104 0.46245253 0.7956313 -0.26312947 -0.34019914 -0.31710064 -0.4665899 -0.56293625 0.55586696 -1.0197295 0.41582873 0.07178478 -0.91956186 0.15269238 -0.80470574 1.2945431 -0.2971124 -0.94803894 0.55433196 -0.053196505 0.20073578 0.61053854 -1.039308 0.39308047 0.73732144 0.44087344 -0.9551326 0.26178968 -0.52650297 -0.62351525 0.72587645 1.5898609 -1.0101643 -1.1198261 0.76680434 0.054411165 0.7335838 0.37296855 -0.84924877 0.55835915 -0.54985917 1.2032639 0.36886072 0.45538107 0.032316696 -0.2221852 -0.5295481	Phosphinate is a phosphorus oxoanion resulting from the removal of a proton from the hydroxy group of phosphinic acid. It is a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate base of a phosphinic acid.
123131508	0.012897156 1.986575 0.8950228 -4.243313 2.2565994 -4.9693894 -0.6715847 2.5362878 -3.790908 2.4409287 3.0758188 -6.1870646 0.7917538 -0.65620553 0.32686442 -1.7523849 -0.65410936 0.16021475 -5.9018536 2.0997658 -5.008341 -3.4741614 -2.0486088 -8.704668 -1.9670682 5.5551443 1.5842872 5.4422665 -3.5879495 -4.75998 -0.8129208 -2.4628868 0.07491595 5.7422204 4.2234874 3.8527951 -4.628579 7.3279266 0.13889338 6.3976026 -1.4781888 -4.1941175 -0.23440334 1.4636275 -6.338859 -0.35885006 -0.09290174 1.6128637 -1.0341911 4.683705 4.0323405 1.3781867 2.5113769 3.8903751 4.717104 -3.0580192 1.9211383 1.4473559 0.1694445 -1.9096296 -1.762007 -6.3069077 2.8159726 7.602278 -0.2753335 0.9455556 -0.019258916 1.024046 -0.7695696 -0.75998193 0.64677536 0.659239 -3.853029 2.568775 -1.9685844 -0.49884406 -2.440183 0.56679624 -0.0714125 0.995732 -5.6712837 -0.87896734 -1.0878326 5.278555 1.9825462 -2.4947581 -0.4144178 2.2619314 5.024914 -1.149107 0.2692232 3.3979797 2.1639037 1.8442144 0.15894714 -0.93261063 -0.36687243 -1.3304528 0.9439838 3.9852798 2.0389655 3.7591789 -2.1907165 -0.5631621 -3.119181 1.1210862 -0.6421099 2.0705314 1.0325072 6.1520576 -3.8321497 0.89005303 -4.729006 -0.29479223 -0.7388366 -2.9505975 0.2878094 3.106139 3.85839 5.8969407 4.44826 3.2165341 -3.6034908 -1.1436733 2.4068122 -6.430062 6.3385615 5.9235215 -1.52457 2.2927365 6.4844756 -1.7934091 -3.0787451 4.457804 2.912884 -1.4409794 0.2433026 0.46032 8.832761 -0.10750179 -3.1305552 -0.08338667 1.538059 4.9380374 7.861329 -7.3110447 -2.7717435 5.769458 -4.9721184 1.0537565 1.0712061 -0.2948462 -3.52711 2.3907359 -2.3714917 0.5616157 3.1063323 4.842539 7.510532 -1.2993823 -7.2702537 1.5497134 -3.1678746 -4.789928 3.425942 -1.1167859 5.0572405 6.1415224 -3.2047813 2.5673027 0.10686448 4.2376666 -0.24921119 1.0719725 -0.5468883 -1.7524396 9.562678 4.9784446 -8.265578 -8.835591 3.1350243 -1.2397718 -3.0291045 1.5214205 5.0520296 3.4097505 -2.7451994 -1.2976606 3.6805437 5.3882904 4.362967 6.267985 -0.5492248 -2.5402408 -1.8407816 1.5761883 -0.12000884 2.672403 3.7253132 -1.0656389 -4.3319626 -1.8602302 1.9322857 3.1732776 -1.0428804 -4.220927 1.8726393 0.83626866 2.1570725 0.9030593 -2.211084 0.49001285 2.2107887 -3.2961433 2.5805237 1.0009297 -6.0464916 -0.24807152 4.450563 -1.9955267 -1.8361987 3.4098008 -3.3424208 2.8334064 -10.631958 1.0016252 -2.2765007 1.0069892 -3.772877 4.641054 0.20508726 2.025789 -5.2171736 -2.3731022 0.5415769 0.86013544 4.9405966 0.27639297 -1.4030147 1.1042191 0.8231624 -0.42146456 2.1080894 -1.7157307 1.6254982 -0.2724226 2.547789 -3.1082144 -3.3715112 3.3313968 4.3139663 0.51975965 -0.82173604 2.6154366 -0.90929335 -1.3398709 5.148407 -5.689889 -2.436523 -1.2339921 1.662114 -3.8603635 -2.4108083 -3.143401 2.2666867 0.70741534 4.022866 -1.6270705 6.4054856 -1.8136392 -2.3647287 -1.9051256 3.047133 4.1551723 3.2623935 2.9244974 -1.5040469 -2.1427984 1.9948261 -3.8719792 -3.7383664 -1.6598847 -1.5278955 0.4553278 5.6498423 1.8007852 1.1372736 0.43618947 3.6538854 2.2048082 7.514859 0.4912479 3.2338552 -1.4079025 0.30453217 -4.321389 1.9191126 -0.013150275 4.43372 1.5693344	N-hydroxy-L-hexahomomethionine is an N-hydroxy-L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxyhexahomomethionine. It is a conjugate acid of a N-hydroxy-L-hexahomomethioninate.
176489	4.639692 7.9957027 -2.976553 -0.4050157 -3.0412374 -3.4793413 -5.97563 0.34026742 0.8003472 7.1685414 4.018703 -3.285271 -0.94348097 10.713062 -0.13320228 0.04050429 10.176013 -1.242119 -8.013425 3.9123144 -3.0738122 -6.489727 -8.544042 0.019168004 -6.3055396 -0.11909743 0.84041154 9.42407 1.5427334 -1.8008293 1.8632774 -0.987765 -1.3632318 3.8906364 8.087982 -2.755776 -0.25379133 3.344801 -3.8220086 -2.563129 -3.6486995 1.1801084 7.9974184 -1.4681557 -0.181583 -6.026919 0.68729675 -2.5744586 -0.7372804 2.854367 5.3012285 -3.2617002 3.6523526 0.54494727 1.5230135 5.766883 -1.420244 4.0849943 -0.6700056 1.3699365 3.936213 -2.3990629 -4.822013 9.014032 -0.79184943 -1.0173211 3.4748473 4.3770947 2.253926 -1.846604 -1.3640585 1.359963 -1.8164426 -0.66421264 4.633903 -2.5737617 -3.4130466 7.838421 4.4528522 4.5257716 -3.972641 -1.1114701 1.2638478 6.588998 0.93817735 -4.969661 2.9916873 -4.015116 8.616046 -4.480467 1.6068785 1.343357 -3.1036582 1.8635702 -5.1917777 1.5168302 0.038423263 0.084887765 -1.8577003 -1.4947217 3.1268766 -6.8372073 -7.40219 0.72453487 5.308714 4.0903845 -3.4579985 -4.0301228 -2.9388113 3.2992277 -3.7577696 0.45698127 3.959162 -0.5419801 5.4131093 -5.061962 -1.4972523 -2.902497 5.937754 4.191264 0.5320716 1.7137752 -3.6038568 -2.9412112 5.145517 -6.486794 5.81517 -0.10419813 -3.0410352 4.4640546 0.6925325 0.031139806 -7.899415 1.5927663 9.034397 1.7787037 4.326687 3.3353817 4.5013533 5.7701316 -1.838285 -2.4821901 0.75317216 3.900466 1.533005 -0.65661585 -3.814814 4.2851186 -6.0646424 -0.6495462 -1.5772381 -0.5112235 -6.937472 2.8350961 4.034464 -2.6462607 4.908849 3.6469147 1.4559351 -3.9252493 -4.2964435 2.5612764 -3.982343 -3.4765306 -6.59523 -0.45404515 8.147398 2.6716247 -3.7808852 -3.5371513 -2.8836472 2.3437545 1.6909167 -1.3830626 -1.5442318 -2.3214245 0.9528261 4.193428 1.1044272 5.7595844 -1.4708164 3.3636513 -4.694177 -1.5728428 3.815196 -2.7173872 -4.3607917 -0.59268916 4.0933833 0.51627105 5.0919914 3.791037 1.1017699 -2.398959 -0.99224615 1.901192 5.5985136 -0.60907936 3.1034112 4.643528 2.544621 -3.0926032 3.159019 5.4819145 3.059872 0.72233176 1.6212089 -3.1492577 2.5327783 2.9037395 2.2343068 0.6570725 -2.274778 -6.2468247 0.89345497 1.9869846 1.7779331 -4.0185494 0.4359374 0.38302287 2.7620707 -3.7452345 -1.3610312 1.5638415 -2.6632364 -4.430151 -3.0845778 -2.4978914 -0.534584 3.0467992 0.6092498 -1.5809581 6.3935137 -0.5398812 0.7119392 2.4883978 2.8193905 0.028015852 -1.0998511 -6.6094427 -3.0015857 -4.267921 -4.784088 -0.3172775 -2.0724545 -2.3570595 0.29469794 1.6329496 -1.1392026 -5.319436 3.371108 4.1567726 -2.8236458 3.2232509 2.3203318 4.4114413 5.5600805 -4.759682 -0.21417183 0.6323973 -4.949925 0.4968456 -2.8271976 -3.185461 -7.4268227 -2.994061 2.1859167 -2.251707 3.0965316 0.39463606 -2.4246874 -0.91915023 -2.6333313 5.2816153 3.4874222 -2.6116378 0.9346308 2.450783 -0.98461664 -4.781204 -10.998505 -4.2289305 -1.9756095 2.8344893 -0.47720385 -6.340033 -10.052064 -1.7569113 7.266702 2.6572158 -0.95261204 -1.9057668 10.16391 2.7188034 -1.5590603 -7.556488 4.1893644 -4.505418 -0.2522973 6.1950502	Inuviscolide is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, a mthyl group at position 5 and methylidene groups at positions 3 and 8 (the 3aR,4aR,5R,7aS,9aS stereoisomer). Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol.
108079	0.8499661 2.820229 -0.8247919 -3.5257688 -1.5302985 -3.4411218 -0.53933454 1.9799576 -0.9652607 2.0518892 2.7887864 -4.12761 0.42629063 -1.0982025 -0.9494579 -1.8815274 1.5937364 -0.5996003 -5.0100307 3.4742653 -3.3617644 -4.9463377 -3.5723903 -2.9731402 -2.440258 2.0430775 1.4036958 2.565993 -2.1994267 -4.8763604 -0.11126362 -1.6247672 1.1952184 4.094824 3.273612 2.014355 -1.03197 4.1949043 0.54678625 4.078603 -2.6530666 0.63888264 2.1483026 -1.0959127 -3.8164425 0.90460056 -0.9194594 0.89478713 -3.3530724 2.5027628 2.7104466 -0.4480223 0.12387265 1.2526697 1.8246219 2.1677022 0.09409204 1.9659731 0.1327165 -1.3695523 0.9750451 -3.2864225 2.2607243 5.9924464 -3.0357032 1.6676859 1.5493783 1.448344 0.19260088 0.8587462 -0.18332148 2.5318055 -3.6852744 -0.12325846 -0.78113884 -0.63750714 -0.9829104 2.5656693 0.644564 3.8824677 -3.9615054 -2.7058244 -0.44387168 4.196384 2.3023536 -3.3517704 0.066868186 1.0167556 4.865161 -1.0268381 0.5596397 0.76993597 -1.680847 3.2632358 -0.79855144 1.8407245 0.013389841 -0.9815626 -2.9031131 0.6116353 2.0677354 -0.30631688 -2.7920787 -1.3488277 0.4878198 -0.23330446 -1.7675799 -1.9756035 -1.9976118 3.2466655 -2.1619394 -0.06941949 -1.857377 0.16919753 1.7676711 -1.178274 1.3637621 1.3370247 0.89482254 3.925022 0.08458188 1.0104693 -3.682048 -0.65526944 1.8460047 -3.3025098 4.7389693 3.9694626 -0.9818538 1.6053483 3.3977268 0.5840852 -4.3666973 2.5815213 4.4392085 -0.14475432 -0.12188417 0.45726705 8.002192 0.39856538 -0.9195244 0.36890975 1.0302975 3.374511 3.4738996 -5.787434 -3.5859768 3.575555 -1.937289 1.0763941 0.30576265 -0.40644133 -3.4681063 1.7185273 0.10574098 1.47734 4.4793577 3.195762 3.6748285 -1.9435025 -4.3910027 -0.043385446 -2.704075 -2.22587 -0.87791437 -3.6002874 6.827481 2.4805987 -3.2596624 -0.14784683 -0.6826064 2.1116376 1.2837132 0.05955808 -0.7903379 -0.8973816 5.5520277 3.6674073 -4.0668755 -3.8942864 0.7913724 -0.9966083 -5.1750135 1.5391347 4.310018 2.4120958 -2.4704146 0.39214 0.8590877 1.8070356 4.793622 4.0028486 1.6787658 -3.7383134 -0.49453354 0.94243634 3.2724426 1.1994174 1.6274868 -0.59617317 -2.6090298 0.005449392 1.9164518 2.956459 0.89882886 -0.6045897 2.7190404 0.6739712 2.202492 2.9554677 1.2399666 -0.12874894 -0.7876944 -2.209393 2.9784439 0.519598 -3.3131723 -1.1269757 2.8659 1.9261565 0.59923005 1.5390104 -2.763262 1.5869952 -5.2031827 -0.88034225 -2.4940863 1.734488 -2.4532428 3.3303208 -0.385239 1.4590414 -2.25587 -2.1801646 1.0139067 2.079527 1.6814284 -0.07019336 -1.4319382 -2.5961895 0.18987203 -0.5988463 -1.5568597 0.20011218 -1.1479751 -2.894551 -1.021476 -0.011633128 -2.8377638 -0.082120545 3.778 1.0380827 -0.30971643 2.0204246 -1.2417632 1.2876518 3.7014234 -2.848631 1.5038637 -0.5003477 -2.0217304 -2.847933 -1.4534109 -0.10638258 0.5432097 -1.1755247 2.6674027 0.20613322 3.6444511 -2.7411556 -1.6670144 0.37425977 1.054308 4.061628 3.4214911 -0.41562054 -1.606515 0.16729413 -1.7697259 -2.3315666 -4.847853 -1.1994958 -0.1603808 0.5774826 2.9994035 -2.6663249 -1.7272815 1.0266235 3.7732368 0.6214409 5.408782 -2.5178473 4.3010397 -0.6431353 -1.5568807 -5.410094 1.3970139 -0.071162924 3.1287107 2.757369	Coprine is a non-proteinogenic L-alpha-amino acid that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-hydroxycyclopropyl group. Found in the ink-cap mushroom, Coprinus atramentarius, it causes an unpleasant hypersensitivity to alcohol (the 'disulfiram effect'). It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor, a metabolite and a mycotoxin. It is a member of cyclopropanes, a dicarboxylic acid monoamide, a L-glutamine derivative and a non-proteinogenic L-alpha-amino acid.
14767397	-0.7593465 3.499706 -1.7964602 -5.5648746 0.45453435 -8.235841 -1.3154333 3.9522922 -3.1631482 1.8955097 2.134903 -7.7414827 -0.37397963 -4.6201334 -3.2529676 -5.093324 -0.44493333 -1.9491249 -7.811712 2.8909245 -4.7855034 -4.8207917 -2.3633091 -4.799689 -1.6056681 2.403531 2.8349102 2.5249789 -3.2256534 -6.57451 -0.35879928 -3.1566246 0.98141354 6.2095714 2.6205325 2.303724 -3.4045284 3.8796585 2.147368 7.7284007 -3.3758245 0.82006156 -1.7450044 -1.2343475 -9.296124 0.16654575 -1.9855684 3.2295058 -3.1545875 4.938484 2.8876405 2.1342082 0.13726407 3.4676108 3.0561738 0.16409038 2.6430688 -0.46491262 -0.92062527 -3.2303033 0.4835821 -3.064443 5.193102 2.5658038 -5.8840494 4.2711616 4.836402 3.374251 -0.4934408 2.0120714 2.389421 4.697552 -6.8498774 -0.47667113 -3.342929 -1.0568886 -2.750662 -0.6097477 1.0113016 6.81491 -6.0954022 -4.8006935 -4.5361676 5.2581563 5.147808 -2.7713773 -0.17750625 4.2555046 2.726675 1.0772316 -2.1804407 1.6064858 -1.9405065 4.33429 -1.8829964 0.7867272 0.8973179 -2.144696 -3.4790075 1.0984488 3.1455698 1.4296244 -3.4897997 -3.330441 -0.68416953 -2.8984292 -0.62941945 -0.041533917 -1.0069617 3.436139 -3.32766 -2.1183372 -4.8019924 1.4514766 2.0423486 -1.604622 4.0903587 3.359184 1.9630169 4.6290646 1.720723 -0.88027155 -4.3545823 -0.7564252 1.0689117 -4.1103883 7.405195 7.4798098 -0.18818569 0.81726813 8.26442 0.41454932 -4.1884613 5.6437445 4.66953 -1.9147637 -2.3171868 0.6408403 10.644925 -0.027890217 -0.68861234 -2.8908114 1.1212746 4.571195 7.6746216 -6.9603405 -2.6260462 5.2840433 -5.3524704 0.3894698 2.2561586 0.16332941 -3.815381 0.87746227 -0.25295207 0.8157449 7.118891 3.944336 5.8289576 -2.6532712 -7.745505 -0.26601446 -1.3996018 -5.1841235 1.7148714 -6.124451 9.240891 3.4647634 -3.9096491 0.06424186 -2.7463458 3.9480805 2.8563926 0.97402257 0.51265365 -2.977205 9.180647 6.608347 -6.469395 -9.657846 4.4321113 -2.6509652 -5.0486903 1.2863278 4.810122 2.835444 -3.2749865 0.03480096 4.656143 4.4657063 8.110514 6.1883426 2.2468147 -3.5567374 -4.265594 1.9794431 3.4719858 3.2876017 2.010168 -1.5315669 -6.1950884 -3.2718143 0.9119712 3.627138 -0.8667159 -2.24314 4.2456813 3.1165068 4.1734867 4.151255 1.4530607 1.4505911 0.4442618 -1.4967772 3.6013381 1.7133952 -5.346101 -0.87200236 4.2781215 0.94995403 0.18084753 2.8353639 -4.7741933 3.3362706 -8.732056 1.6556997 -3.4933047 0.18276285 -6.695496 4.53113 -0.14756551 2.3289871 -7.230642 -2.8261101 1.9685743 4.1546903 6.057145 -1.5499394 -0.120162055 -0.90189993 2.8564756 2.1800506 -1.1964809 -0.22586809 0.4726781 -4.5525174 0.15265588 0.08642637 -2.553545 1.7015207 6.741897 1.315931 -3.375039 3.9922066 -1.728818 3.47746 6.109545 -4.0870514 1.8853781 -2.0952792 1.0868827 -6.4235344 0.13777849 -0.26768523 3.0016773 1.2383265 3.291274 3.8619347 5.3504677 -3.2429786 -4.123854 1.3510458 3.9455082 3.7683852 4.018643 -0.25951445 -1.4442477 -0.6322226 -1.787775 -1.936943 -4.1639543 -0.85484695 0.69997984 -0.31488803 4.535757 -1.4894733 1.2595705 0.8643835 2.192948 -3.4238791 8.570809 -2.5011642 2.9495285 -2.2648146 -1.1734867 -6.1012273 2.5958261 1.0576392 3.761273 4.3650637	Gln-Asn is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-asparagine. It derives from a L-glutamine and a L-asparagine.
222905	-0.9271989 2.2598734 0.8008817 -2.2165885 0.98181695 -1.4470845 -0.50328994 1.9305106 -1.3920007 2.2135768 1.1260494 -2.5147622 -0.053003885 -0.54660714 0.24699149 -2.322866 1.1120791 -0.71604764 -3.6261659 1.8841196 -2.4215913 -2.7437136 -2.298211 -4.3747926 -0.77472705 2.4500802 1.9558157 2.4855366 -1.875238 -3.3625498 -0.9832483 -1.7446927 0.19182734 3.0714588 1.4124866 2.3323982 -0.69624573 4.499849 -0.5994888 3.0358987 -2.4260879 -1.1649665 0.23587221 -0.3552473 -3.6581516 0.90542156 0.61482084 0.86964464 -0.73634976 3.119849 0.89173436 1.092953 1.224918 2.14147 0.94860685 -0.98776114 1.5397125 0.66508746 0.13867256 -1.8450928 0.36922282 -1.3902426 2.3722663 1.8817699 -0.40617168 -0.90376776 1.3410275 0.14066209 0.09939501 -0.34993804 1.2152783 1.4103768 -1.6204 0.7560629 -0.42847902 -1.3716063 -0.97112274 1.5323055 0.8805671 0.596128 -1.8511214 -2.550556 -1.5461102 1.3605043 0.80756193 -0.29518777 -0.68480986 1.4210293 3.255476 -1.2871547 -0.66933686 1.1785624 1.1916449 1.462947 0.25673783 -0.1399616 0.27700114 -0.7348733 -0.2193338 1.2226825 0.6371946 0.84975606 -2.5434222 -0.8480464 -1.2720606 0.7852794 -0.4149912 0.8089827 0.9895108 2.6128573 -2.2735252 -0.32520828 -2.426373 -1.1887311 1.0787237 -1.1662003 -0.019842595 1.0968627 -0.99616814 3.71464 2.0432363 0.89247936 -2.5461845 -0.397895 0.23861969 -2.5157423 2.3766959 1.6283396 -0.8146394 2.5048902 2.838092 -1.0801944 -1.8418201 1.3956363 2.5802388 -0.13751736 -0.3971002 0.12473311 6.313634 1.8279612 -1.6989912 0.010230631 0.7084266 2.8954504 3.1722605 -4.64965 -2.3924227 3.342645 -3.091511 1.8517814 1.793355 -0.38678765 -1.830183 1.4551687 -1.1020874 0.59044087 4.2080398 2.7418222 4.540736 -1.3290852 -4.383661 -0.4267429 -2.12808 -2.229497 2.7144892 -1.5682209 3.4891765 1.9568692 -2.4487095 1.2065563 0.4495115 1.3111463 1.0274681 -0.15605634 -0.44337183 -0.41501206 4.464172 3.2905068 -3.8207033 -3.6551306 1.5367491 -1.638902 -2.482383 1.3760054 2.6052043 1.7772802 0.020007282 -0.074106015 0.78451 1.3118875 2.6169114 3.297831 -0.33952254 0.6654061 -1.3761449 1.4241314 1.843824 1.6732643 1.286709 -0.7943442 -2.3368115 -1.3836144 1.724014 3.8442953 -0.72781795 -1.4730623 0.3977305 0.7328612 0.6055409 1.552474 0.03281732 1.1808529 0.55875593 -2.9010172 1.9267995 -0.29467037 -3.193519 -0.8820977 2.296569 -0.41092634 -0.29790318 2.4068472 -2.4256105 3.2000391 -3.589416 -0.20027384 -1.1291043 2.7486153 -0.46496364 0.39127663 -0.9643437 0.09340373 -2.2505171 -1.5732121 0.1818871 0.62087524 2.6553574 0.5889807 -0.94262016 0.08809802 0.7453071 0.26439497 -0.11751923 -0.19484112 2.0730875 -1.0755745 1.2187871 -0.9490986 -1.4521267 1.0896256 4.2215605 0.34920764 -0.22775713 0.6980903 -0.6569677 -1.8176315 2.9667559 -2.32242 -1.4226085 -1.91971 1.0665257 -3.441033 -0.8526713 -0.61281955 0.77810776 0.56436574 2.9421177 -0.0315665 2.7205918 -1.922291 -1.1123505 0.9847669 2.5787284 1.4385097 2.7838528 1.7151463 -1.1670905 -1.6041075 -0.054098397 -0.3464679 -2.1363833 -0.06354439 0.15095738 -1.2477859 3.7393146 -1.0034589 0.1487863 0.33504018 2.8950667 0.1590782 3.642297 -0.72974324 2.0864267 -0.28405762 0.482266 -3.3641207 0.8244367 0.08429628 3.067387 2.065861	N-(2-hydroxyethyl)-beta-alanine is a beta-alanine derivative that is propanoic acid in which one of the methyl hydrogens at position 3 is replaced by a (2-hydroxyethyl)nitrilo group. It is a secondary amino compound, a beta-alanine derivative and a primary alcohol. It derives from a beta-alanine.
91847257	-3.5081818 6.129818 1.1584857 0.5874492 1.0719857 -24.395967 1.9583701 0.797179 10.8839445 4.6161757 2.2076995 -6.5428386 -10.192307 6.2699366 7.8717494 -5.1172004 2.8849208 -7.8775897 -22.998516 12.579333 -10.470072 -13.773026 -8.577389 -6.281378 -6.9307575 1.0370108 1.9045289 5.9920287 -3.2499282 -3.512826 -1.0414186 -0.069294184 2.6202602 12.511164 13.628662 3.674461 -5.724235 10.25365 1.6226058 -0.65433526 -9.559652 3.8295553 0.58404636 3.8248234 -5.3584404 -0.19273756 2.374134 3.142971 -3.6305156 20.776964 5.9558334 1.3337569 11.614346 4.262549 11.335765 4.928473 -7.614561 9.909957 -4.5470643 -3.824941 6.9607224 -6.8454804 0.8139182 4.3104124 -10.113387 0.95370364 4.9104137 5.4786124 0.986335 -5.2556825 3.2440827 2.1223354 -7.516856 2.5916212 -1.3975176 -9.748883 -17.46517 12.909653 3.6789541 6.878684 -5.5118785 -9.196684 -4.970273 5.1605306 4.5295644 -3.7887707 2.2264931 4.4588027 8.180428 -1.9297945 -0.2839652 -2.1571033 -4.670791 5.325518 -1.3074328 -4.0909233 12.137245 -0.68767786 -1.1471772 -1.3327272 3.1183224 -0.06631878 -14.993316 1.4553298 9.823725 3.193215 -4.8761125 -0.70420337 2.5612712 3.3597033 -13.937803 5.7928257 5.4363227 -3.4673193 11.749098 -8.052404 -2.2995503 6.825603 7.6488533 12.69913 10.820446 3.2493672 -12.022566 -9.514967 8.986076 -15.118007 17.272305 5.1646028 -11.503657 8.039798 0.9693999 2.4889853 -8.874275 15.967401 18.474716 2.93083 8.362128 -5.326113 14.069599 12.315444 -9.201912 -1.6529627 3.9965978 3.1368573 23.10348 -6.1039147 -9.817052 14.924032 -9.544811 0.5539174 10.515618 -0.89284945 -3.050805 -0.42273888 0.30008382 6.360747 17.564896 5.515053 16.670029 -3.377855 -15.7466135 1.1881815 -9.944148 3.104965 4.677296 -4.090167 26.328384 5.6447654 -12.782259 -3.0732908 10.075966 10.195445 9.389457 -1.3296249 -3.2240417 2.6449072 14.647133 14.4756365 -3.566848 -1.9521949 -9.222654 6.730766 -11.04714 0.8741296 2.1816459 0.36169273 2.9246695 -6.614637 5.358578 -0.3143667 8.955205 7.0426865 6.464805 8.233155 -0.053534288 3.2275984 7.064907 1.711021 0.5209437 -0.25976482 -2.1548514 -6.4457545 9.46354 15.229958 4.9827714 2.1679888 -1.2646501 2.9498107 2.1514018 10.755938 -1.0830107 -1.5336311 -7.6494646 -2.2549386 -0.85016817 7.1284566 -1.9779572 -2.824777 1.6662858 -6.5341163 -5.438855 -2.3470814 -4.549743 9.667112 -2.9120467 -12.318812 -7.3516903 6.5841756 5.1649613 5.227274 0.2420963 7.1815453 1.9944835 3.9602141 -2.356886 1.5469266 10.990159 -0.028709007 -14.833204 -6.0462923 -3.1913712 -2.7190323 -2.8006792 0.1942917 4.3770537 2.0140653 6.2874465 -8.405067 -4.563903 -3.6663103 3.1912239 4.8261895 -5.0852895 5.86972 2.5168147 6.8953376 1.783941 -14.124153 -4.447 3.8433602 -5.2879133 -6.231143 4.5432177 1.5415568 0.08600956 -7.3007426 6.093557 6.1902604 7.9268346 1.193514 1.246397 -0.47280753 0.83826756 5.834518 16.151787 10.911362 -1.0373346 -7.4408126 8.604564 3.550689 -2.8280466 -3.1649659 2.268618 3.5660837 13.893744 -11.536686 -1.7651207 -3.7410202 14.549612 4.3917947 9.937679 -10.081041 17.749474 -2.9014375 1.2157936 -14.030385 -2.9184191 -4.805394 11.60141 3.653257	Alpha-D-GlcpNS-(1->4)-alpha-L-IdopA2S is an oligosaccharide sulfate consisting of 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose and 2-O-sulfo-alpha-L-idopyranuronic acid joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate, a member of sulfamic acids, a monocarboxylic acid and a disaccharide derivative.
397934	7.4088683 4.2898793 -0.27203104 -2.7590773 -6.157122 -2.9601421 -4.741619 -2.204114 5.3215733 11.077032 12.791129 -10.379009 -5.361285 16.595293 6.0725293 0.63912404 19.268637 -4.774161 -10.455375 5.9041095 -3.7305684 -17.523289 -9.8517475 2.9840388 -11.075652 5.238302 -0.95071566 18.243317 0.23997761 -10.644719 3.638951 3.1704514 -3.3278341 8.1352825 14.478569 -0.6162747 -2.3675864 6.4508486 -7.856633 -0.7470105 -8.933653 6.716397 20.919157 -5.175661 -3.597962 -1.2011787 1.2420744 -0.8526902 -2.4874732 5.407309 7.625066 -9.577888 7.340568 -0.00477539 2.7707791 14.16597 -0.12719907 12.5402 -1.8732002 -1.2309036 11.750222 -10.212427 -4.7197704 18.597313 -7.0897026 -7.1274204 3.4579325 5.872077 0.90897584 -6.1461797 -9.708738 -0.090980165 -11.491952 -2.2953014 7.6018963 -5.7784424 0.96795607 13.3103 5.2621503 5.750496 -3.3845022 -1.3437897 -2.2188177 10.716863 3.8107147 -6.0283422 4.227776 -8.347121 12.914846 -3.0662308 6.704759 -2.487662 -5.5363603 3.06079 0.23117936 7.833894 0.5192437 6.8594985 -9.15598 -5.143738 1.8186953 -14.92064 -6.6239686 3.4623806 7.6104126 9.190481 -9.847195 -12.671163 -4.502931 11.756222 -12.3299265 9.182695 5.1255393 -2.0342968 9.470912 -7.63919 0.032449782 -3.5020785 7.8536677 12.196601 5.1926584 6.3962226 -3.9204443 -2.305826 13.341824 -15.201149 10.926312 2.8848271 -5.5829167 10.523418 0.2501043 2.0803547 -12.493139 2.231256 11.562731 7.102515 4.178062 3.0634446 13.032132 10.598383 -9.512278 0.63256556 2.3465507 5.410122 2.6554947 -9.682544 -10.54568 5.886439 -5.6177745 -1.0744472 -7.676392 -3.8074589 -8.830644 4.401249 8.491949 -2.0942419 5.2657886 6.4457603 11.026995 -6.4479895 -4.8569226 3.1199248 -7.045532 -3.2784789 -16.997564 2.525302 12.600867 2.9675906 -9.170913 -6.256998 4.2280855 9.107173 -0.08751379 1.648296 -3.9504662 -4.35593 -3.1929595 9.322861 -2.2682111 3.1898172 -7.858526 6.260937 -9.9861965 -0.99974823 7.5629277 0.47514647 -9.772509 2.6704988 3.2977402 1.7713956 10.663066 6.0143795 5.172903 -9.557989 8.078293 0.768205 9.348236 -2.7505896 2.5106416 4.4864807 5.2384534 4.9348493 6.808081 11.7044115 4.6395926 5.862157 8.902394 -1.1273004 4.7369795 7.7893777 1.0143167 -0.3869961 -11.111709 -9.792374 3.7850673 1.9634281 0.75177526 -1.9445882 1.5814183 3.1098864 8.025548 -7.9536867 -6.9143214 -1.3117342 1.534582 -13.614104 -3.9143364 3.9288065 2.9986355 10.392761 -1.547263 2.393468 5.036036 -5.928531 2.6048431 4.0926867 5.2056837 -0.8026051 -4.5459414 -15.607609 -7.551245 1.9910231 -7.5788746 3.4782434 -9.166622 -2.5587034 -1.5612323 9.428555 -5.669784 -8.226791 0.4559854 2.1316636 -4.731221 1.1673111 1.513029 13.294347 6.613572 -5.327842 3.6039448 -0.1898349 -12.513428 3.2039444 -8.538433 0.044301823 -4.5852365 -7.5085597 4.991753 -0.5067496 7.265223 -5.1777515 2.0601695 -1.8176552 -5.247359 14.347943 9.219171 -0.63889456 -3.3607159 3.821345 -2.928174 -8.0662365 -14.351872 -3.5447261 0.5950468 0.7849506 -1.54292 -6.99444 -16.513979 0.9482655 13.290768 6.422966 8.070841 -3.0310485 18.66154 6.847293 -7.2626934 -17.634827 1.8467779 -4.347295 3.199499 8.817284	Maniladiol is a pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 16beta positions have been replaced by hydroxy groups. It has a role as a plant metabolite and an antitubercular agent. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of an oleanane.
15818139	2.8501623 7.1799283 -0.016398039 0.24058513 0.54257226 -6.0013 0.8357457 3.2507944 1.0758059 3.388809 5.950993 -2.2655723 0.9691709 3.955181 0.9756061 -1.2621276 2.8962076 1.373304 -7.7765656 4.945644 -2.6911712 -3.81421 -4.253202 -1.8652886 -5.330153 0.06282076 -0.061118916 4.969693 -2.1985886 -1.4027143 -1.212237 0.8103144 0.44874632 2.2184873 6.9562416 2.0241575 1.9651606 3.2566586 -0.60290307 -1.9414939 -1.4289149 1.5796444 -2.5604713 -3.4558809 -4.9657297 0.74189574 2.3665123 -1.2482047 -0.43103904 -0.8413204 6.134757 -0.99793494 2.6640706 3.0103853 4.041809 -2.1851838 -2.1791303 -0.58004487 -3.518194 -3.80106 1.1881881 -2.6616943 2.480412 6.7781487 -0.4723106 1.049123 0.990287 -0.34222347 4.4716835 -0.88735425 1.4398572 3.1799226 -6.4299326 2.5370069 1.1664819 0.9111199 -6.2927804 4.2686744 1.157449 0.7927457 -0.9102079 -1.4464704 -0.6096335 0.8779112 -1.6257855 -0.64908606 3.3684685 0.21903133 5.637183 -2.8474357 -1.0915027 -0.27424324 3.6959517 -0.33348864 -3.3559928 0.6034407 5.189517 -1.7282441 3.6906347 0.23045957 5.4208255 1.8968772 -4.511893 -1.8962003 -1.9405986 -0.37128723 0.4904288 -1.0445787 3.047304 5.004766 -4.040411 -1.7047145 -3.1577296 -0.7385733 2.918361 0.1794306 -2.9406238 -0.44701988 2.36417 2.0039892 4.4904327 0.5607036 -6.072938 1.2678885 2.493635 -6.627759 6.563608 4.7957044 -1.2828948 5.434862 2.7036924 0.38547206 -4.951114 3.81046 7.039026 -1.4729476 5.618371 0.7209273 6.2707567 3.948568 0.52689254 0.24933867 -1.1601176 3.0821557 6.450192 -6.985567 -0.7218503 7.588165 -5.1964717 1.4400023 2.8744102 0.809252 -7.653116 0.6376159 -0.2780103 2.3793168 4.0512867 6.878163 6.0868707 -3.0679278 -3.5174425 2.201912 -5.8106813 -0.48836342 2.4789884 -2.1848826 6.493244 2.264954 -3.6660333 -0.59750116 2.8786786 5.701499 2.7116194 -1.0181577 -2.4437487 -1.3038208 7.620281 1.9356639 2.7052846 0.617909 -1.7497815 0.076726645 -3.0712729 -1.4915001 3.4471219 0.42803484 1.2314638 -2.1935377 0.5284203 -0.8959677 1.8274827 5.813939 3.1342585 -2.2760882 -0.20244206 3.6142795 4.2080164 -1.672487 -2.6801054 0.5707171 -3.4361157 -1.371918 4.186396 3.3667467 3.0227365 1.4165617 -0.6025526 -0.86763865 2.9574537 3.698817 0.6362819 0.27608377 -0.09909564 -1.1742626 -0.10980337 0.22292094 0.10627444 1.3938347 5.888751 0.11196129 -3.3878982 0.022168323 -0.9187526 3.044262 -3.0088508 -2.250579 -2.9114342 0.36633745 -0.665621 0.05066067 0.75576586 3.169791 -0.33061224 -0.19401172 -0.964243 -1.8275465 3.1945622 -3.051553 -2.9570818 -3.1944346 -0.15273179 0.5597304 0.4971931 -2.5379198 3.4234264 -0.1235675 -2.374086 -1.2058117 0.78895617 0.7181787 1.5626264 0.9729041 0.61907315 0.20023295 1.0468682 0.998572 0.24787225 -4.877724 -1.88676 0.42991427 -0.5615643 -1.6186255 -1.2849828 -2.2518253 2.285343 -1.2574117 3.2303736 -1.0285616 1.0829844 -2.0698953 -0.4920997 1.4447834 2.9939466 -4.7548723 3.155438 5.0720534 -1.0636154 -4.5777755 0.64810324 0.419647 1.0939695 -1.0853012 -4.8882103 0.3354513 1.5593741 -2.5257404 1.2287834 -1.5627124 1.738765 0.25681648 1.5785397 -2.5172563 1.1795766 -1.5078288 1.2707802 -0.83922863 -3.199576 2.634625 2.0799153 2.9973576	Crotyl diphosphate is an organic diphosphate formed by condensation of diphosphoric acid with crotyl alcohol. It derives from a crotyl alcohol.
134160355	12.2553005 24.851234 2.5331204 -9.187068 1.4074937 -29.88126 -9.465737 14.290355 8.123777 20.812984 22.022781 -19.573467 -3.4604876 19.828457 8.238802 -9.164266 14.373818 -4.0005693 -38.386967 17.83392 -28.216066 -26.20554 -26.904663 -15.420827 -24.777292 9.660152 4.4404373 30.515963 -7.6162543 -20.34488 -1.2375673 -0.16746902 1.3160131 20.574066 27.642204 7.742653 2.2981646 20.780922 -5.3799663 5.009432 -18.623674 1.342956 5.885215 -9.884326 -17.689068 -2.9319866 11.832312 -2.8868423 -6.357915 11.933804 26.863445 -5.5670924 18.266449 8.264098 21.577648 0.8472217 3.74668 2.6886399 -11.134234 -11.327236 11.716445 -17.319355 5.0268855 19.252134 -6.7079873 -2.4714766 11.214147 7.718393 6.626236 -2.2420506 -3.5901115 10.627579 -24.476002 6.0180874 2.7728777 -3.8625362 -21.366348 14.836312 10.194165 10.219241 -10.289369 -13.107198 -2.7559922 13.971798 4.6073694 -9.827971 17.873423 5.0097723 27.623747 -13.284698 -0.27121133 -3.1782737 2.8550608 4.3270564 -11.745724 6.9367523 14.276315 -0.43693346 0.84869164 1.010291 9.34867 -1.0773706 -19.298548 -1.6555264 3.7767444 -0.26519737 -6.3793173 -10.162421 1.5074602 28.555063 -27.542004 -3.649336 -5.996936 -2.1265283 21.670368 -4.497285 -3.8210933 -1.9180048 18.965054 18.635632 21.733908 -0.7795618 -28.76005 -3.1515853 18.37691 -32.241016 37.0122 20.017256 -6.953834 28.810913 16.784044 2.8517442 -24.854626 18.23952 31.490736 4.909549 13.653594 3.600891 32.383022 22.039064 -6.3699765 -5.159194 4.5819426 21.001116 25.717285 -24.24762 -9.678174 28.874016 -25.327427 2.2731082 11.603937 -2.3492587 -29.01626 2.6764607 -1.2758853 1.4694396 23.213638 22.880573 25.570362 -13.118238 -17.841314 4.939221 -26.63377 -14.916223 -2.042569 -14.96474 32.947796 11.67156 -23.235395 -4.2724357 5.3969846 14.530926 12.01418 -4.992854 -0.61726534 -11.305768 21.845984 17.956766 -0.6514718 -2.5142977 0.273358 6.2462926 -14.019839 -4.219963 15.689339 0.75244486 -5.062303 -1.6133076 6.353992 3.2133665 21.43035 18.03145 8.151096 -9.400212 -6.3149204 5.5928807 9.107181 -3.0300531 -1.845327 0.8241291 -5.452103 -11.654077 16.861805 23.795546 7.801347 10.41846 6.133012 -4.131858 15.334027 18.654266 2.5168982 2.170427 -5.507468 -1.0928574 0.7193722 13.403914 -3.134011 4.1954536 10.863368 0.6501453 2.5398612 -16.448517 -12.238936 7.604442 -14.521647 -18.067234 -5.6321044 0.5147252 1.2981237 1.2488695 -0.7467892 12.275177 -0.8738781 -8.266165 4.340303 4.851393 21.957438 -4.4148 -0.7177755 -12.158748 1.3800955 -1.7986056 -6.444374 -4.2281165 6.932572 -3.1437624 3.3253846 -1.6657681 -4.5752654 -7.051773 16.654873 8.796381 3.3379085 2.733121 -3.4481115 15.782625 9.898474 -20.539375 -2.9487348 -0.87074316 -7.255492 -5.981311 -6.557438 -0.8606951 1.3781364 -7.9509106 6.584816 1.7477083 13.26232 -7.6269784 -1.6294069 5.4503417 10.592327 5.938983 30.616083 2.5585852 -0.9570834 -14.59575 -1.8579769 -3.5530546 -5.8024626 -10.94521 -7.6987348 2.4162922 14.512451 -16.460438 -11.756395 -9.288553 15.578273 -2.031924 16.92051 -0.64030135 26.12336 -6.149429 0.20913297 -26.192497 -0.85383517 6.5230956 6.721414 11.569299	12alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 12alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a 3-oxo bile acid CoA thioester(4-) and a steroidal acyl-CoA(4-).
152204	-1.5387619 2.1664534 -0.51748216 -3.011074 -2.5918586 -4.831007 0.47192663 0.35667866 -0.71800447 0.14173588 2.3117723 -3.269726 0.036688786 -1.0946293 -0.19405961 -1.3593762 -0.43739244 -1.5489496 -4.4429755 2.28345 -3.09714 -3.8707652 -1.4260535 -2.7606275 -2.2363186 -0.29676884 2.198716 1.7641687 -0.8536578 -2.8017056 1.162874 -1.7970086 0.36852366 3.4565134 2.0990813 3.4210556 -0.8045457 1.3669343 0.586007 3.5910528 -0.6687223 1.3224236 -1.4756522 -1.0360364 -2.8127513 0.048077554 0.6295456 1.4432124 -1.1350981 3.7967513 3.292024 0.9125908 0.3236435 2.6781683 3.0519342 0.4459625 2.0584483 2.1292858 0.05675306 -1.6703676 0.46355408 -2.6199865 2.9663403 2.6299348 -3.537933 2.219133 3.7297482 1.5122894 -0.060789138 0.598378 0.7210911 2.9168422 -3.985643 -1.1261373 -1.5723557 -0.7027937 -3.615623 0.2317909 0.6875048 2.8260403 -3.7924576 -1.7296641 -1.4968303 3.0202346 2.4723969 -2.9453466 -0.29392752 1.3569945 3.461606 0.18304007 -1.0038984 -0.885704 -0.52680314 3.0093398 -0.52398056 1.9291822 1.2188263 0.267561 -2.2271767 -0.13485639 1.8634465 -0.5634794 -2.339999 -2.143891 0.46171266 -1.8805327 -3.7094264 0.6251318 -0.83123416 2.2100842 -1.887175 -2.681739 -2.9263923 0.2157899 1.166453 -1.6114379 0.083224975 3.6081107 1.3418078 3.0180027 0.17746045 0.7189203 -1.5591624 -0.49674004 1.7684046 -2.7450192 5.454132 4.645473 -1.752577 0.82038784 3.0196702 2.1494274 -4.42587 2.9573162 3.703485 -0.80086917 -1.222275 0.11325836 7.369164 0.98600185 -1.0962024 -1.4286143 -0.5632359 2.9665582 4.3292017 -5.934423 -1.14249 1.9679191 -1.8967335 -0.5562639 -0.46153402 -0.52445203 -4.2310348 2.4467957 1.3791572 -0.79581845 3.3747277 1.600628 3.7589102 -1.993895 -4.086113 0.28274906 -1.197881 -2.4747362 0.5542003 -2.4767818 5.2277956 2.2022111 -2.713592 0.4274494 -0.42183924 3.6354327 1.63006 1.0111164 -1.4726685 -1.4710882 5.755231 5.9849434 -3.7851827 -4.7141004 1.1554873 -1.0591288 -3.2735424 2.6357565 2.2269316 1.3838379 -1.6331024 0.96696496 1.7245333 2.0462964 2.973296 2.5265913 1.8626865 -2.571949 0.53718656 -0.07726979 2.630183 1.3213025 1.0037904 -0.5761935 -1.405458 0.39367688 0.6302769 2.7008188 -0.9682026 -0.43674868 2.7988207 0.9972384 1.7395895 1.6910821 1.9335581 -0.54227793 -0.10797811 0.35576594 1.6212882 2.557467 -2.8573697 -0.44121268 2.1563187 0.6398243 -0.14602202 1.573191 -2.2257423 1.8825366 -3.40263 0.27646437 -1.415382 2.6007483 -2.8558526 2.654962 0.159775 1.7830571 -3.2940924 -1.0746148 2.2256675 0.72439134 0.4323687 -0.053059254 -2.3803425 -0.658427 0.34212542 1.4384556 0.15560636 -0.6487459 1.3873305 -1.7652364 -0.8231495 -0.8409146 -2.6703684 0.19140637 3.374841 0.99983925 -0.34843698 2.1552901 -1.1439245 -0.37333608 2.1801 -0.6782366 0.9737706 0.6809433 0.2210594 -2.8213546 -1.0719639 0.580933 -0.40644968 1.152747 1.7121952 1.5545241 3.1320512 -2.627676 0.11887346 -0.46586016 0.31450656 1.9678459 3.252665 0.18577625 -0.65524375 -0.027163498 -0.66416186 0.04545726 -2.6165438 1.6915698 1.3744929 1.8863223 3.2400122 -1.0940053 -0.35179988 1.1606592 2.273837 -0.30551416 5.171011 -2.0405223 3.287348 -3.3465455 -1.9870057 -4.8012977 -1.6322315 -0.6084738 2.6772778 0.96996886	N-acetyl-L-threonine is a N-acetyl-L-amino acid that is the N-acetyl derivative of L-threonine. It is a L-threonine derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-threoninate.
6992083	0.6162169 3.032675 2.4538908 -7.9170346 -3.1450245 -9.028167 0.38319778 3.551926 -2.095793 1.9171977 3.7122607 -4.111717 -0.31443605 -4.3022485 -2.914096 -5.832497 -1.2849956 -1.558112 -3.9828486 2.6454518 -7.5640516 -7.1684113 -4.3503814 -6.33442 -2.390987 2.197701 5.842342 3.6241338 -2.1826634 -7.683995 -2.5946221 -7.067209 0.54383266 5.3497605 2.9979904 3.461126 -0.16323012 5.155161 0.8908759 10.740029 -2.9208446 -0.7165632 0.32818037 0.041769266 -7.119008 1.4939106 -0.328492 2.0137196 -3.5929482 4.5069814 7.498022 1.4444234 2.9760704 5.9073205 6.51139 -0.15072459 4.643611 -0.014376514 -1.411445 -0.36666238 1.8451757 -2.2598991 3.7550747 1.5058302 -4.864702 4.1244135 5.291182 0.7603781 2.6913507 -0.9145617 2.7197235 4.8905067 -7.6222706 -1.2841234 -6.288193 -1.1804881 -5.2546544 -2.47238 -0.23758924 3.6179516 -7.1244216 -7.4278655 -3.6593223 2.8984263 4.8561854 -3.568592 -1.1994381 6.4101553 1.0034729 2.1319153 -1.619849 2.7215226 -1.8251097 4.6880774 -2.8970199 1.6307842 2.6838684 -1.5516089 -3.4061532 -0.07410155 3.2793348 0.123295344 -4.449738 -5.3929553 -3.4657083 -2.740474 -3.2213435 -2.4283407 0.22136149 5.3860483 -5.5696445 -2.6281393 -5.6119337 2.08438 2.6289 -1.8192365 3.34082 2.431105 2.8990636 4.254061 5.3200884 -2.432285 -3.187531 -2.6890829 2.1834304 -5.681382 8.434217 9.376333 -0.7995492 2.1807122 7.473452 0.4161606 -6.531189 5.7179136 4.661044 -0.2540211 -0.80011016 -2.3442905 13.078726 -0.1599094 -0.6076182 -2.6095748 0.843363 7.5080066 8.1307955 -8.895327 0.42187876 4.34111 -2.7247536 0.18834005 0.615648 0.7476365 -5.820058 -0.047186434 0.46973506 -0.64979285 7.410035 2.4911358 6.5276437 -1.4708018 -11.311184 2.073576 -2.3422499 -6.537319 1.8738616 -8.587581 7.242184 3.5754387 -6.461999 2.7023454 -0.41508383 4.837372 2.1744933 2.206712 0.40784246 -3.0569265 9.213834 8.8909445 -4.5288653 -10.505721 6.656406 -1.0845908 -4.535363 4.5057526 2.7477765 0.592516 -4.4152126 3.09836 3.1047583 5.783974 7.788494 8.019693 1.7926222 -1.9499408 -5.0722027 1.3539755 3.80853 3.3276818 0.90891856 -2.5937812 -7.187388 -2.6622858 2.4550445 6.988611 -1.661877 -2.399421 5.239833 3.7760324 4.2249126 4.9170976 -0.5849948 -0.85674584 0.16505986 -1.8542767 3.8382702 0.9320432 -7.527486 -3.1110675 3.084104 2.3246565 1.0737082 4.0177183 -5.4268665 3.89149 -8.150038 -0.060061835 0.21832934 3.0124476 -6.4749537 2.9164047 -0.4882036 1.6665113 -7.155907 -3.0850608 3.9411712 1.69732 5.5298014 -1.9114625 -1.5589446 1.5328025 5.971692 1.4156393 -1.9183104 -2.978968 3.8649733 -4.206445 -0.10388718 2.2776036 -4.1119566 1.1244093 7.7604475 3.3846238 -1.240344 3.8810532 -3.0052714 0.24453914 7.6571865 -3.0281615 2.2116895 -2.5442593 3.3848045 -6.1079464 0.767686 -0.7736255 0.18470824 2.7817607 0.7499088 2.7424207 6.52849 -4.388863 -2.5499413 1.7895764 7.266723 7.750924 5.742228 -0.9035081 1.5508349 -0.22835606 -3.9726195 -0.948946 -5.472288 1.4801822 -0.84753484 -0.45801467 6.0836334 -0.5170435 1.5808219 -0.24272671 3.0130687 -1.9010463 12.707631 0.45768952 5.0697136 -3.9850397 -1.9147463 -6.7435412 -0.57746375 0.1100098 7.28185 2.4533217	Ac-Asp-Glu(3-) is a peptide anion obtained by deprotonation of the three carboxy groups of N-acetyl-Asp-Glu; major species at pH 7.3. It is a conjugate base of an Ac-Asp-Glu.
6618	-4.074156 -3.5139713 -2.8489838 -1.8558086 -2.061286 -4.3623652 -1.7824582 6.059852 -0.81717956 2.7796082 2.0936317 -6.6069956 0.30380484 11.82597 6.4814076 2.674122 9.267169 -0.83660173 -14.651619 1.76389 -8.432162 -3.0294476 2.3481128 -8.233467 -0.16515996 -1.3917587 -3.3621664 11.841202 -0.9898261 0.21338242 -0.59475577 -0.95762354 7.103243 5.0124445 1.3850247 2.5532143 0.87046874 1.4660168 0.69131154 -3.0237722 -0.23991467 -3.83444 -5.182866 -9.677021 1.5279808 -1.905425 9.716381 -3.961733 2.5952952 6.812541 4.9042964 -2.3588572 6.127557 7.3009915 -1.2092516 2.9829974 -6.907627 -3.7881777 -2.9181535 -3.2003045 -2.351673 -0.061934322 0.5982628 -0.9807666 1.5224721 -0.7557335 2.4670646 -2.1736875 -1.5529859 7.6506295 2.9981985 0.08342239 -1.7065016 2.9956958 -2.5706143 -3.2851067 -2.2885187 4.022973 14.429646 2.3809614 1.8492204 -3.0965075 -1.471601 -0.16205809 0.60396624 -4.0434146 1.9111785 -0.81465524 9.628607 -2.06162 1.4003044 -7.3798537 -0.87279004 -2.94904 1.5613947 4.832758 0.8779681 -0.36014766 -0.73784566 2.434951 1.5432796 -3.2752945 -6.063244 -3.230175 2.7751968 1.4963334 -0.6745596 0.41659623 3.5722163 2.5169897 -7.243796 -2.979015 -3.6774938 -1.6312863 5.328328 -1.60072 0.68627775 -2.0938804 6.386145 6.7232075 3.167848 -2.7689035 -6.83324 -3.589515 5.4291677 -6.8449025 5.0775924 4.5676785 -3.8788126 7.183695 2.5349395 -5.652873 -11.436797 0.35118288 8.397664 7.2208433 0.2207965 -5.0232058 5.4042053 6.061994 -8.046625 -2.5989769 -0.0011244863 5.9091034 9.651249 -6.3265285 -3.1538742 4.641854 -9.471968 1.028815 5.262779 -6.375711 -17.382772 1.7827754 -1.466853 1.3527532 5.1685753 0.27782544 -2.9884343 -1.6567025 2.2850919 -0.8200839 -5.217071 -2.76684 3.5658364 -2.802051 7.1098776 4.1624403 -0.69726956 -4.701866 1.5868127 3.3136308 8.463412 -7.7594495 7.214391 -4.974863 3.0384693 0.6404347 -4.9578047 4.4995904 6.0024667 -1.7337645 -2.3469276 -4.2019563 6.3717003 -3.7387826 -6.216748 3.9808922 -0.9092517 1.494754 6.234417 -2.6512752 0.8490782 0.7145426 -7.4801497 0.63293463 1.4492676 -5.806659 -1.3694732 -0.8681204 3.357992 -8.983894 8.272786 0.4613783 -1.2199734 -1.4088118 -4.6696258 -3.630157 2.7258947 2.4823844 -6.962063 9.989868 -0.78261995 2.9696083 6.7478228 -0.49655634 -1.509407 4.0670805 0.97086966 -1.0184448 6.3592515 -10.075226 -3.8423772 0.7814698 -5.729177 -1.7857808 6.3905473 -6.258812 5.6522107 -7.4249625 6.04968 7.2926745 4.201711 2.073254 -2.7292593 -1.0587447 -1.8472192 1.2545578 2.252339 -0.31737584 4.2100244 -8.818924 -1.5844796 2.2680254 2.220776 0.85116374 4.6434646 0.7292886 -3.6286397 4.0385284 1.2695243 8.61935 9.867389 2.4720128 -5.7896647 0.33262086 2.002937 -11.401714 5.064857 -3.4128554 -1.1382395 0.1076041 -3.4066691 -0.8951302 -10.655515 0.24031653 -1.121797 1.6233531 2.2599745 3.5918484 6.2208405 -6.2723727 1.1412339 15.907499 13.182755 -6.496171 2.7506952 6.806237 -2.8595996 -3.3740788 -11.852608 -9.818397 -14.129313 0.96047187 5.262452 -7.5460844 1.0014069 -5.234583 5.223387 1.1921818 1.2841984 1.7899117 10.87939 -7.9714546 3.213029 -6.4870057 3.529197 3.6973743 4.939396 -0.3979311	3,3',5,5'-tetrabromobisphenol A is a bromobisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups and the phenyl rings are substituted by bromo groups at positions 2, 2', 6 and 6'. It is a brominated flame retardant. It has a role as a flame retardant. It derives from a bisphenol A.
439332	1.9419546 3.0710251 1.1127278 -5.3354287 0.7010264 -4.3717785 -1.611871 5.228511 -5.103062 3.321777 3.5880327 -7.6041656 1.3550595 -4.0343423 -2.06959 -4.009512 -1.1136179 4.3588243 -7.395689 -0.53112394 -4.2803564 -4.2545285 0.25446528 -11.810929 -1.8006117 6.5836635 1.1281959 6.580354 -5.178106 -5.229146 -0.17063707 -4.2705145 0.20460007 5.534344 4.469247 5.4830785 -4.375804 11.885042 -1.0270299 8.311204 -2.8749936 -6.3278394 0.11898089 -1.4136392 -8.724808 0.33129683 -2.3268938 2.7190108 -1.2376667 5.1357756 6.323633 3.347571 4.217353 5.3864603 4.2270846 -5.100397 1.4855762 -1.8017592 1.3500893 -2.2504683 -1.4224365 -9.237202 0.8282135 9.955242 3.7094784 1.2129911 -0.3832344 -0.81389725 2.7486002 -0.9860357 0.69895893 -0.7279897 -4.5550056 4.4780602 -1.7245215 -0.9348288 -1.1636573 3.525965 0.9543116 1.3491662 -6.042866 -3.0701725 0.24278474 6.107072 2.5567398 -1.1993498 1.935197 2.8004396 8.605835 -4.2700357 2.2302823 5.9718113 4.6831675 0.46783805 0.45734343 -0.85258496 1.9421111 -1.4719408 3.1101258 5.4140058 4.5780997 3.379269 -4.708606 -1.1456598 -7.2605996 4.088473 0.7056544 1.391575 2.8346753 7.934759 -2.7660358 4.782064 -7.018842 -1.4033835 1.0858542 -0.8995456 0.42500696 4.2123976 4.803592 8.038556 8.200365 3.0020044 -5.972307 -1.3073201 2.0838122 -10.546149 6.1689563 8.688536 1.189926 4.7647347 9.619032 -5.364616 -4.4836946 3.6981597 5.935156 -1.5534208 3.9556694 2.5475228 12.260005 -0.52612627 -5.483482 1.2543669 -0.4436801 4.948273 9.694336 -13.079235 -5.0229278 8.716753 -5.6522846 1.9872975 2.4286265 -0.5733129 -5.817289 2.0967891 -3.8540416 3.369365 6.7288957 8.295503 11.97578 -0.4014994 -9.38849 2.233752 -4.4682827 -6.409133 5.7743993 -0.18140961 6.1986465 8.508043 -4.6824183 5.629349 3.038661 7.1428385 -0.32182336 0.9910638 -1.8364569 -0.57582575 11.702234 5.2291346 -10.414475 -11.473733 2.2824867 0.18645409 -5.1528273 1.4641958 6.208569 3.874986 -3.4057572 0.69879913 4.162163 7.05286 2.8427522 10.440145 -1.4018266 -0.8235187 -1.4937273 1.4761727 1.6702533 6.071237 4.5274177 0.818075 -7.3687186 -1.266883 2.5457606 3.8871617 0.31851006 -7.106443 1.9664352 0.6493663 1.0889044 1.6178029 -2.8508742 -0.1386345 5.1574516 -7.570326 2.5842378 -1.4811361 -7.420493 -2.322285 7.950869 -3.0133142 -2.8424277 5.8431644 -5.481454 4.4277487 -15.559855 2.3559127 -3.85533 1.2876511 -5.8785815 6.3069973 0.029796124 2.2578049 -5.9006863 -4.021983 0.49429315 1.0085899 9.000748 -0.06784004 -3.8676212 0.8673409 -0.7874253 -2.239968 2.33238 -1.4485104 2.1948571 0.66463995 2.3591378 -2.0077138 -4.174423 5.2999268 5.867716 -0.8096385 -2.0063872 2.2788527 0.5228177 -2.1629498 5.260829 -6.0620914 -5.260802 -4.4194436 0.942719 -6.3245664 -0.8857775 -4.206241 3.6307049 0.07480951 1.1910874 -6.010735 6.1741705 -3.1947768 -5.0252967 -2.4838767 2.2014222 3.3088136 0.32982785 7.6194763 -4.4026012 -3.8019342 4.676626 -3.7377465 -5.104217 -0.65053135 -1.3947362 -3.1033528 6.182122 2.709836 1.9488058 0.06704326 4.857854 4.5120277 8.3127575 1.4771783 4.4731393 -0.05041474 2.5694368 -6.2505536 5.461381 -0.75923306 4.916847 5.0320687	2-oxooctadecanoic acid is a 2-oxo monocarboxylic acid that is octadecanoic acid (stearic acid) in which the hydrogens at position 2 have been replaced by an oxo group. It derives from an octadecanoic acid. It is a conjugate acid of a 2-oxooctadecanoate.
91744	2.5197198 4.4565544 -3.299951 -3.9891727 -1.1561114 -0.45653242 -2.6493738 0.94862056 -2.9290404 1.5522028 4.4537506 -3.9697402 1.6605082 5.5597587 0.57146454 -2.493705 1.0554725 -0.7054287 -6.502643 4.1551 -2.6647465 -3.614814 -1.3026733 -2.9249103 -2.3575056 1.5648828 -0.721255 5.712169 -0.6496799 -6.025628 0.61812615 0.029772535 -0.7525102 6.504487 2.296601 4.730075 -0.92859966 4.85244 -1.9404032 0.58202386 -0.92206347 0.5363003 0.9646798 -4.1337023 -1.1316818 -0.49797076 4.5276003 -4.7715044 1.0385339 1.4877552 3.3538184 -0.98882383 4.0004196 2.844235 2.1988475 1.4177582 1.616913 -2.9643896 -2.9343452 -1.9370499 -1.4836446 -3.5378017 2.7831903 6.4813113 -3.2497237 1.3281049 1.1369574 1.0910611 0.23585048 0.6962361 0.43981698 3.1087558 -4.989326 -2.2193465 -3.3822126 -1.2254275 -3.538593 2.983293 6.2076297 6.4757237 -0.16677953 -0.7754059 1.3044677 2.7101057 0.73293704 -0.96735716 2.356997 2.9913929 7.8332357 -1.3372182 -4.681799 0.21981302 -0.39388448 1.6487364 -1.815027 4.4933686 1.0891199 1.6269869 1.3573899 1.3272625 1.5021673 -6.609056 -3.5753276 -1.7392527 -0.77586883 -0.10426441 -0.38920194 -4.0770736 -1.1843362 3.56098 -2.4871356 -2.9100335 -6.641535 -2.4119103 -0.041809678 -0.11193758 2.3171961 3.2265356 -3.1225846 3.6106608 4.1765594 -1.7794878 -1.9896917 -0.3733527 3.4760818 -8.286748 7.638699 1.734495 0.94999754 4.653183 6.997777 -2.0929143 -7.1017265 5.584759 4.0686064 0.515724 0.56207436 0.5890801 4.6304994 2.5226417 -3.9826303 0.29167932 -4.0731544 -1.4750376 4.630299 -8.022146 -1.0166473 4.5759683 -4.7827682 0.5462731 1.4801396 -1.9026598 -5.074898 1.5965536 -0.23696145 -2.4623535 3.2316415 2.2648423 1.7662091 -4.594658 -2.972346 -0.40028557 -6.542729 -3.1884975 1.0494056 -2.592691 6.967383 5.9473653 -2.735456 1.1825987 1.247007 1.5779896 4.523912 1.4713885 0.011817291 -4.30808 5.552157 4.2460046 -4.091286 -2.6569958 3.9051144 2.6420135 -1.8222054 -0.6530909 2.27871 0.78144574 -4.693949 6.2209234 -0.72411215 1.0133024 5.146825 2.3403053 0.34637624 -2.1145542 0.019930411 -4.676683 0.46969673 -0.07212183 -0.30310786 0.10072759 -0.8928283 -3.6685946 1.4178447 2.779458 0.4408963 0.23075399 0.53096664 0.5458287 1.847945 2.2536843 -0.79630804 2.8824396 3.0515783 0.7907089 1.9927839 1.5475754 -2.0596046 3.053129 -0.025355816 -0.747583 0.34263915 -3.075699 -3.8931985 -0.23385859 -6.047688 -0.92747605 4.617064 -2.1588898 -0.49849865 -1.8711857 4.7480845 5.6626077 -1.1204998 -4.0864778 1.7001591 1.9596369 -0.000116728246 0.24438575 -1.0343733 0.836633 1.4384376 -0.05003044 -0.5723007 0.4370569 -1.5381154 -1.9527947 2.5451665 1.431782 -3.3718817 0.5364103 0.27152303 2.2514396 2.7378316 -0.94224054 -2.1384017 -1.4717872 2.3065896 0.44450372 1.4193319 -3.2352176 2.0205925 -0.8508767 -1.6153191 1.7314248 0.24539337 0.80407596 0.09024125 -0.32350037 0.015235491 1.9806646 -1.0714217 -1.0810862 2.5366924 1.4639457 6.4340243 -4.973539 0.7708103 1.9912232 0.171393 -0.6545605 -5.180473 -2.314237 -2.8787935 4.1356597 3.180557 0.12773149 3.4333081 0.6304013 1.0979967 -0.43187493 3.1017835 0.6600965 4.869248 -4.969099 0.68937707 -5.6253405 -0.40374056 5.0935807 0.64130723 1.927578	2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide is an organochlorine compound that is 2-chloroacetamide substituted by a 2,4-dimethylthiophen-3-yl and a 1-methoxypropan-2-yl group at the nitrogen atom. It is a member of thiophenes, an aromatic amide, an ether and an organochlorine compound.
6112	2.9855208 3.3139033 -2.5047917 -1.9059274 0.14629751 -1.4445196 -0.7284595 1.1909045 -2.7794743 2.1760657 -0.19152643 -2.7760763 -0.6849961 0.6886557 -1.61269 -1.5688257 1.105133 1.5859393 -1.4769605 2.0683112 -1.5596653 -2.2252204 -1.8359063 -3.0041902 -2.113151 3.5938125 0.09681174 2.4059558 -0.78553027 -2.9672356 0.0122100115 0.64154387 0.29523546 4.3990774 2.9535055 0.5970297 -3.075011 3.244615 -1.8180346 1.8815763 -2.1822584 -0.05488361 2.753137 1.565375 -4.30393 1.1819131 0.62352896 -0.25189185 -1.015541 0.24071492 0.86153245 1.147327 2.340893 1.9533335 0.028681308 0.9132517 1.6999909 0.35346836 -0.19333738 -1.991848 2.0750134 -3.997115 1.3826667 5.454333 -1.1676961 -0.5506753 0.14426187 1.2814107 0.63328284 -2.708804 -0.044928342 3.3766804 -3.0974262 -1.9693317 0.23584954 -3.4547448 -2.5762272 2.4289732 2.189 0.90624285 -0.99916714 -3.356373 -0.5920254 4.131591 1.8791769 -0.05997902 1.429337 1.4063172 5.817943 -3.1739357 -0.75359786 0.9362784 -0.4055388 1.5636067 -2.1040657 1.8824694 -0.33809024 -1.4516462 0.14419515 1.2316232 2.306164 -3.5797164 -3.5633357 -1.6258434 0.13774328 1.1927867 -2.4420264 -1.4385215 -0.4592301 5.0072207 -2.3865004 1.0213569 -2.9967299 -1.1170288 0.6446954 -1.59258 1.7049749 1.2237833 -0.22731839 4.116023 3.3652363 -0.58435154 -2.5840259 -0.06409575 3.0938637 -6.0123124 5.3570814 3.284734 -0.2522668 3.864529 3.5222645 -1.4353821 -3.7446616 2.0976477 4.581556 -1.4849834 2.7528193 1.0690916 4.9310637 0.9820695 -2.9085243 0.9411537 1.0774617 2.65544 3.741267 -3.8246698 -3.198248 5.4910345 -3.4976718 1.8380929 0.48435676 -0.5705524 -1.3887637 0.37717915 -1.3386831 -1.0009446 3.7647088 3.5332785 5.569634 -3.4646628 -4.4589267 0.03334297 -5.201128 -1.6141832 -0.8984972 -1.9375582 4.6176424 2.6047938 -0.61156756 1.2281296 -0.16928896 1.6545064 2.2740889 1.0553033 -0.56975114 -0.74307305 3.7106047 4.1836133 -3.4584327 -2.030367 1.2910984 0.78042 -2.7331166 0.12084002 3.8734157 1.1615814 0.14498177 -0.022366725 1.2742921 2.1961162 5.630226 4.227621 1.8449476 -1.5720317 -1.4117783 0.4101518 1.8351225 3.2129931 0.9581158 -0.09607957 -0.9980123 -1.0743774 2.2865121 2.633803 0.9524713 -1.0670915 0.72978747 0.3633299 -0.21429601 1.540705 1.1386205 0.4311428 1.7000226 -2.0919268 3.4344888 0.8731184 -2.8588214 -3.3528514 1.1217613 -0.94299513 1.755795 0.8378686 -1.9292101 0.80220234 -4.699707 -1.5715699 -1.8131999 0.9838904 -3.7005448 1.6573232 0.23600826 -0.7159376 -1.285765 -1.7958639 0.40485957 2.0336952 2.566413 0.74216974 -0.9522859 -1.0035125 0.4587813 -2.6197972 -1.4471989 0.71681654 -0.7344341 -0.44564646 1.2312908 0.9130832 -1.0177846 1.4352009 3.9254012 1.0783863 -2.4514499 1.8293642 0.113486156 1.6031113 5.1209726 -2.224414 -1.778379 -3.9141636 -0.92064154 -2.6507804 -1.9467487 0.3554869 -0.10148662 -1.4683188 0.63448143 -1.5949848 3.6867328 -0.4591767 -3.716082 1.6414405 1.9300947 1.6020565 1.1863161 1.1082214 -1.9568949 -2.0842187 -1.8321471 -2.7203262 -2.1519825 -0.6552927 0.4983466 -1.0062871 1.5098937 -1.4542391 -0.094408795 0.116950974 2.439652 0.68626714 3.7742221 -2.6282554 3.5881078 0.32725057 -0.05698344 -5.560564 1.161468 -0.19913068 2.9888012 2.4126835	(R)-lipoic acid is the (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties. It has a role as a prosthetic group, a nutraceutical and a cofactor. It is a lipoic acid, a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It derives from an octanoic acid. It is a conjugate acid of a (R)-lipoate. It is an enantiomer of a (S)-lipoic acid.
440005	1.1983552 4.72464 -2.7723732 -3.3024693 1.0817313 -5.7674346 -3.8171835 3.426888 -3.9579947 4.0797734 4.8618684 -8.286982 0.43330333 -3.0251071 -1.6478578 -2.5583518 -1.3941432 -0.978703 -7.5087996 2.9257128 -4.252046 -3.0504715 -2.5144844 -4.799757 -2.4980497 1.6450683 -0.13619836 1.9706175 -4.3213305 -5.1088634 -1.2965763 -0.9810993 1.1900251 3.8477607 1.900754 2.274324 -4.0515547 4.4498434 1.61803 5.276207 -3.6145298 -1.3302208 -2.8683686 1.1148131 -5.148737 0.9168447 0.08624865 -0.8587752 -4.6850824 1.6162173 3.4830258 0.43872795 0.6020709 2.828969 3.1429427 -0.7671606 0.107169375 -0.087540515 -2.4121845 -2.0590265 1.5567073 -3.5541606 3.6738465 3.0243049 -1.3430287 3.7372508 3.6060164 3.0526516 -1.1739382 1.6007366 2.6034167 0.7698579 -4.595106 1.2700565 -2.8862085 -2.5084016 -1.4468671 0.31334865 2.9400377 4.051094 -4.754364 -4.7448425 -4.095 4.567411 2.110205 -3.8878412 -0.32864022 3.5541964 4.3478484 0.9212774 -0.68707865 1.6940006 -1.6630105 2.5378 -2.2484374 0.5045025 1.5364606 -4.211813 -0.837094 2.59948 2.6146011 3.0583797 -3.0580864 -1.7576989 -1.0286435 -1.5977716 0.9423861 -0.5972375 0.52800524 2.3825412 -4.767845 0.45204645 -3.445836 1.0766282 1.471731 -1.6915606 -0.0156009495 0.6023523 1.3277732 4.1714454 2.4074636 -0.92203504 -4.709736 -2.6172535 1.3957037 -2.2673483 5.5790243 6.2971864 -0.15772566 0.82149464 4.1525316 -2.392092 -1.5682889 3.9688976 1.2010477 -2.0852396 0.16731745 -1.647792 7.6922255 -1.0168012 0.1968437 -1.0131125 1.7382281 3.2582781 7.327635 -4.6107535 -2.788842 7.4141417 -3.943961 0.3319312 2.540051 -0.7957248 -1.2612413 -0.8088989 0.40381953 1.9707956 4.980975 3.7818944 3.3480518 0.56826013 -4.992043 0.12646313 -2.8741884 -1.9360421 2.9374924 -4.022541 7.2524757 3.589755 -2.9301672 -1.8389964 -0.24693145 2.678929 2.0269258 -1.2933125 1.5469688 -1.5689266 9.561376 4.0440187 -5.6780577 -6.48633 2.412493 -1.2769735 -4.651896 -1.7380878 3.6424766 4.012494 -2.6285625 -0.9072909 3.7472272 2.5802994 6.471734 5.5679865 0.7168808 -2.307569 -6.003187 1.9242398 1.8110137 1.2388916 1.7262088 -1.9236352 -6.166486 -3.9053311 1.7812443 3.0418966 0.5874966 -2.3396752 2.5915623 0.9705567 3.6181564 3.2639456 -1.7470763 2.6858263 0.9466145 -0.4411729 2.2333875 0.17613214 -2.7968397 -0.5614925 2.8033967 0.09660437 -0.8276608 0.036467656 -2.6374319 1.4585781 -7.026346 0.6342948 0.19437909 -3.2608259 -3.9061124 1.8079973 -1.4714962 3.048396 -3.5087419 -0.71459603 1.2253517 3.1534781 1.3880957 -0.10865397 0.77178156 -0.79788995 2.4942236 -1.7858917 -0.6851789 0.63489956 0.28013155 -2.2863193 2.7089243 -0.9462442 -1.5047873 3.7063105 3.4213495 2.170987 0.49858105 2.3461237 -2.7690053 1.1559379 3.9057848 -5.9225817 0.7198175 -2.0140538 2.222314 -4.1847477 0.11132547 -0.9847525 2.0059693 -0.4433893 1.824837 3.389049 3.9189632 -0.54627323 -3.2086005 0.8277775 4.2196174 3.2878163 3.922641 -0.3941341 0.99966854 -0.20008203 1.0911292 -0.586857 -3.9360092 -3.596457 -0.88446105 -0.9159662 5.5119557 -2.0162036 1.8534042 -0.012399513 1.113073 -0.5547255 6.8806114 -1.4038969 2.3450792 -2.3811665 2.1767445 -3.4106677 0.9968027 1.5706725 3.5980694 2.4134412	N(gamma)-nitro-L-arginine is an L-arginine derivative that is L-arginine in which the terminal nitrogen of the guanidyl group is replaced by a nitro group. It is a L-arginine derivative, a N-nitro compound, a member of guanidines and a non-proteinogenic L-alpha-amino acid.
69640	-0.012967687 1.5811636 -1.8603871 -2.5486813 -0.52303827 -3.86793 -1.4984163 0.9982189 -1.9022291 0.71698457 1.2036817 -5.325948 -0.14544085 -0.52123654 -1.9665657 -1.9798212 -1.2640016 -1.8632412 -4.84833 1.3948617 -3.0044549 -2.1492667 -1.1988806 -2.0712743 -1.0799205 0.17194061 0.37937653 2.3557343 -1.499123 -2.8479588 1.18497 -1.7364867 -0.9459332 2.2747042 2.8471684 0.5943081 -1.5270231 0.7626312 -0.55566525 2.3304362 -0.4760015 -0.35008043 -1.4729298 -1.2946261 -4.382091 -0.7627074 -0.6282005 0.8756817 -0.37597474 2.391808 1.8074917 0.29146612 -0.013333708 1.0395867 0.18628359 -0.11058673 1.5753353 -0.98825794 -1.1902337 -2.489238 -0.92127943 -2.807428 3.3239353 3.3136516 -2.3504403 2.0820508 2.745362 2.7142725 -1.240621 0.60488653 0.18415938 2.8973129 -4.474424 -1.0230428 -1.8497391 -0.38165075 -1.2019572 0.7828176 1.12763 4.418311 -2.3514562 0.30331308 -1.8700459 2.833971 1.9877288 -1.947531 0.4816894 0.7518518 2.9351666 -0.4415077 -1.9458996 0.18440807 -1.266277 0.8614854 -1.0048835 1.8661739 -0.32156056 0.6932252 -1.6729614 1.1784204 1.854647 0.34103012 -0.7099182 -0.46327716 0.14386041 -1.4395549 -0.082654774 0.47768602 -1.3402723 0.76964676 -1.0895042 -1.997306 -3.3071277 0.5078651 1.0787151 -0.47218293 2.3144298 1.9981551 0.9788839 2.6366827 0.4740523 0.337556 -2.0809474 1.1784139 -0.5630603 -2.6583767 3.7838922 3.7016873 0.2567151 -0.7119074 5.5074124 -0.90613383 -2.0714703 2.2045894 1.4301088 -1.2922584 -1.2074258 1.2296354 4.242012 0.0351405 -0.9270793 -1.0897375 -0.8690357 1.3132628 2.947121 -3.978995 -1.4667207 2.2352 -2.481952 -0.32035673 0.30320242 -0.7790983 -3.210288 1.8716857 0.13534753 -0.5520795 1.291098 1.875066 1.5990059 -1.5220033 -1.7619953 -0.025248695 -0.485475 -3.1345274 0.5806575 -1.8504944 3.930331 1.6667874 -0.76820165 -0.93719935 -1.9536026 3.0145097 0.9624467 0.705353 -0.59633756 -2.0734916 3.3675203 2.951766 -3.968394 -5.8485985 1.8358325 -0.50351995 -1.8172032 -0.27277154 2.643784 1.2952423 -1.6070592 0.66893005 2.0119977 3.1330237 2.856641 2.9955935 0.48578957 -2.217367 -0.77291083 0.3179561 1.2346375 1.6951824 1.3448004 -0.14794737 -1.4381088 -1.2586182 0.25301602 1.5567094 -0.028049141 -0.52314335 1.8778936 0.4580763 1.9595182 0.9634343 1.0339679 -0.61179507 -0.86306536 -0.27772617 -0.24732581 1.4970312 -0.9930087 0.31133646 1.0141435 0.23242125 -0.76568025 -0.56002223 -1.4898252 1.0784786 -4.8776774 0.7415563 -2.034702 -0.47024128 -3.4600036 2.8344848 0.44728386 2.4398825 -2.6801615 -1.4025683 2.3867848 1.0017483 2.312889 -0.6870817 0.01255478 -1.151936 -0.26319277 1.9296507 0.9352537 -0.23101927 0.6232759 -0.9853332 -1.0006919 -0.16580355 -1.3898008 0.1277792 2.217501 0.56722355 -1.1188996 1.782274 -0.72681606 1.1435499 1.6357545 -1.4901103 0.8145259 0.93712795 0.520158 -1.6034889 -0.78394675 0.080508545 2.3282413 1.5018773 1.5920384 1.8214474 1.9428685 -0.30607587 -1.1556716 -1.6876534 0.040644996 0.79575753 1.9199088 -0.7144933 1.1685839 1.2876399 -0.31390488 -1.2944708 -2.7579677 -0.53991354 -0.4559666 0.9551755 2.9682376 -0.76815045 -0.2076527 0.94039774 1.2481898 -0.87778616 3.6603909 -0.0054047406 1.6941328 -2.7609155 -1.4109838 -3.8599167 0.35337546 1.1138779 -0.0034510791 1.7820772	L-leucinamide is an amino acid amide that is L-leucine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-leucine derivative.
70678729	-0.8278458 5.846388 3.1985645 -0.77780414 0.4132661 -15.14398 0.7136041 -0.50217223 7.721667 4.0000744 0.6222728 -4.4469414 -8.5310955 5.854999 3.8828151 -0.19865265 3.5139072 -5.2046742 -16.859499 8.75732 -6.3965945 -10.6872635 -8.648014 -3.3338492 -6.4953465 3.7530918 1.5717858 4.4969034 2.1997802 -3.2612412 1.8630062 -1.7641301 1.7503414 7.328404 14.82064 -1.3512388 -4.0592847 7.1195116 1.1613548 -0.973838 -9.375208 -0.45563903 -1.4420354 1.4607804 -1.8708797 0.78055215 0.21450824 5.0077033 -1.0921631 16.41163 6.6147304 -3.740432 8.614947 -0.1424771 11.2106695 -0.23845346 -4.1786456 6.782763 -4.055836 -0.7121341 3.5823457 -5.3723087 -0.09734729 5.2239423 -5.1250606 -1.262707 1.7086471 3.8142376 -1.2846674 -5.9120092 -0.25037807 3.78055 -6.577061 2.3151612 0.42919457 -5.091465 -12.610632 8.603794 -0.3992335 2.3723254 -6.7405977 -6.0343924 -2.9637537 3.1695902 3.0805604 -2.9758987 8.291204 0.82246655 5.4735184 -1.7084605 0.9284509 -0.012790173 -1.3706337 1.3031465 -2.862426 -3.0363202 4.7366037 2.767775 0.2242509 -4.847722 6.9744744 -0.8976682 -10.62278 -0.42242953 9.856857 2.4513812 -0.6216998 0.77409905 0.90319914 2.300024 -6.083443 3.6066215 4.7809844 -0.116594605 13.108283 -8.505248 -2.237444 3.0509713 9.379868 5.009889 8.388004 2.1410792 -10.436713 -2.5112445 4.396556 -14.151851 12.091931 5.41943 -10.266969 4.5223465 0.25714046 3.931512 -8.644553 10.441188 15.67934 3.405285 6.1761336 -3.5998278 10.048339 9.862347 -5.651344 -0.07165219 3.9317665 3.207697 15.237066 -2.373719 -4.808718 11.811375 -9.616047 2.359385 7.517648 4.706217 -8.1641 0.7007971 0.28379935 4.407353 15.143642 6.372203 12.394243 -3.0788035 -13.077615 1.1278856 -5.625421 0.3194635 3.3483431 -3.2816358 19.884869 5.0888677 -9.007317 0.029518977 5.2498198 8.214895 5.2700176 -2.635777 -1.3072733 0.83176553 7.57065 8.563935 -0.62508994 -0.8455446 -8.043177 2.4330254 -6.5519667 -0.4660967 0.38482738 -5.0132694 3.0528824 -7.360016 3.6668284 0.06560806 4.357272 5.633985 0.74650586 5.1010094 -2.0214553 6.508418 0.8030137 0.51857203 2.0830505 3.2423267 1.1869473 -0.41872525 5.098054 8.902655 4.579917 -0.1255404 -1.6969897 0.92036784 0.036909726 7.000313 1.9849706 -1.3800673 -6.2555904 -2.7628849 -4.4148164 5.525574 -0.7435523 0.6622641 2.7632937 -6.0382347 -1.4113855 -2.1245966 1.439823 7.004702 -2.1400955 -9.19511 -8.770942 0.63494897 2.2062805 3.741134 0.4716397 1.1314632 2.3888836 3.9577475 -1.14658 0.17504448 8.266285 -0.15368122 -7.8781924 -2.8745286 -2.7779307 -2.678424 -1.7050114 -1.0779096 5.5006614 1.0405575 -1.6385705 -4.0824447 -3.0380824 -2.1912253 2.7659798 1.792763 -4.726024 5.9326363 6.996732 7.1408 -0.36776835 -14.188696 -2.8589015 4.7478695 -5.5079937 -2.820327 1.9675188 -1.6685265 1.3198763 -2.6315384 5.856718 3.25273 7.90352 0.47613892 -0.09341662 0.579589 -0.301295 -0.49098945 11.47662 8.744495 0.27027887 -6.1685295 4.028978 3.520564 1.5668218 -3.5311806 0.4288471 -0.102852315 7.497655 -8.32176 -5.7665544 -3.4968402 8.969595 3.4368672 1.4811939 -5.5953646 12.869382 -1.6454688 1.5753024 -11.934369 -1.3746942 -4.358629 6.4906816 2.4154837	2'-deamino-2'-hydroxyparomamine(2+) is an organic cation obtained by protonation of the two free amino groups of 2'-deamino-2'-hydroxyparomamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'-deamino-2'-hydroxyparomamine.
49852311	0.55055726 15.199056 3.376556 -4.3307676 -2.0401256 -23.041594 -3.2448459 5.163043 7.9279156 6.909549 7.8925796 -9.790928 -7.6346645 7.4739127 1.0693134 -2.477763 5.281187 -3.5704556 -25.585262 12.556629 -10.349523 -18.67786 -13.936904 -6.773546 -8.999152 4.8370404 2.7226162 9.802774 -1.6649777 -12.342969 1.4261482 -6.7360783 1.136429 10.805467 16.53742 3.9880855 -2.736263 10.780535 -0.6319898 0.41195452 -11.356368 6.057115 2.301686 -2.2885585 -9.155603 0.7765269 2.19875 5.9649315 -5.9374146 12.8722925 14.530943 -1.8866761 8.929643 5.4564166 11.240421 0.18410224 -1.0840064 6.0289564 -6.473593 -5.1032786 7.7174344 -8.307353 5.452196 9.430741 -7.252134 -1.0650988 7.7718296 3.978325 1.706226 -4.5411277 2.0769887 6.4683833 -14.077792 2.426815 -2.181346 -1.9565408 -13.541427 11.013859 2.4016838 5.2502604 -9.26716 -12.567454 -2.8196714 3.590761 4.215827 -4.5300508 10.870266 7.18014 11.701057 -3.582024 -0.96689636 -3.899694 0.9175829 4.6651406 -4.59583 4.253394 9.657954 -0.11694557 -3.7077832 -2.9799473 8.548801 0.46755046 -15.614854 -4.432405 6.340521 -1.4923425 -1.0195143 0.93424016 1.6273842 11.648788 -9.577773 -2.481136 -2.2208421 -1.770511 19.255943 -5.8855343 -3.7343292 2.6861818 12.219419 8.160666 10.059122 -0.637266 -18.18227 -3.0431821 10.341476 -15.165779 18.192558 15.519752 -7.0207524 12.7114315 3.452419 7.3636866 -18.202427 15.046284 24.941313 1.2793456 6.061618 -0.852514 21.708275 12.45929 -1.9550437 -3.2630622 2.6087222 8.703458 23.573309 -11.966899 -6.1458097 20.401123 -11.258475 2.0419295 8.957507 4.3580675 -18.267063 0.6877527 1.911272 6.6890783 20.012354 13.417421 17.31658 -8.348959 -15.0324135 -2.7863047 -15.113858 -5.1263094 3.8824196 -8.977969 29.546606 6.4786263 -13.201736 0.57822734 6.6981506 7.1671805 11.787494 -5.808855 -2.160378 -0.98493403 19.398142 13.037233 0.31937236 -0.8710381 -5.8276176 -1.1780478 -10.984052 1.8809009 5.5453396 -1.9892101 0.5009957 -3.4348104 5.502208 -1.2056547 13.6263485 6.8500524 3.7773705 1.1104187 -3.1354494 8.477075 6.7574234 0.21444109 -0.63625926 -0.9282856 -3.6963794 -3.601028 7.551697 13.827677 7.6733155 1.015231 3.3793747 -4.358488 6.5382514 8.88803 5.8508906 0.1834586 -4.7725964 3.2513456 -1.081939 8.001705 -4.2816916 2.330302 8.004383 -3.9109433 -0.19635415 -7.750296 -5.632222 9.143807 -12.369756 -9.07055 -7.239476 2.1358151 -0.46489692 1.8392755 2.1441302 6.417235 -0.36187732 0.95346004 -0.515158 -2.130967 11.399933 0.093569696 -10.115248 -8.988383 2.9693608 -4.485603 -5.9435477 -3.3086247 10.170931 -2.022155 0.337779 -3.9259684 -4.036076 -0.57118 10.737944 6.410257 -1.2487254 5.590584 3.565127 8.460314 2.23373 -13.85467 -5.491032 -0.022202292 -4.4268937 -6.2029095 0.74835706 1.6470907 3.2192638 -4.4965343 5.468607 4.0213585 8.950226 -4.4861493 1.9453489 5.4055524 2.0100725 0.03246744 19.150686 13.390775 1.4629688 -10.014313 1.5552167 5.522246 1.2131493 -4.337544 -1.487863 0.85072863 10.685471 -9.609238 -5.383615 -4.535571 9.3359165 0.37098265 9.543378 -8.917045 21.222082 -7.0879436 1.5578054 -18.059984 -4.715106 -1.6306747 7.7572923 8.258573	CMP-N-glycoloyl-beta-neuraminate(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and phosphate functions of CMP-N-glycoloyl-beta-neuraminic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CMP-N-glycoloyl-beta-neuraminic acid.
126456435	0.4983505 9.965914 -7.6190977 -1.9444692 -6.583658 -9.553761 -6.3569283 2.5608478 -0.32859582 5.837931 4.1451554 -6.855789 1.3472333 7.960653 3.876334 -3.0004475 5.698241 1.546374 -10.511613 8.073962 -5.7468333 -7.5698423 -6.68342 -5.842194 -4.611251 0.17453945 -0.5132514 9.005762 -3.8446298 -6.5801373 -2.4418328 -1.0821161 3.9780228 9.06074 6.1857743 6.1551933 1.0609651 1.3104352 2.7125034 3.4438574 -2.4944558 3.3735092 5.1107903 -2.7762146 -2.6812756 -1.3238553 3.590083 -3.3056557 -3.6522918 2.1175916 6.8696938 -1.3761919 2.0519526 5.3696966 0.90361995 2.7802842 -1.6434845 -2.838724 -1.2993668 -2.3972516 1.1029259 -2.6002731 -3.2212758 3.6736302 -5.281521 2.961751 2.1971357 5.8767996 -0.35374117 0.7982334 3.5611508 5.4624157 -5.8376365 -2.5561664 -0.89387965 -5.245016 -7.070548 8.77433 6.433665 8.427459 -2.360889 -5.6004257 2.0318809 7.184913 2.3946388 -4.311882 -1.6081463 -1.4132398 9.728363 -5.911243 -1.9204814 -3.1493459 0.012358442 2.26322 -4.135007 3.539276 1.1847363 -2.4124224 -5.202525 -2.6799579 0.12691393 -8.503708 -9.496829 -3.3901024 6.3456335 -0.014147073 -2.0738626 -4.24479 -3.3839095 4.4174542 -3.5672126 -1.6740109 -3.6358232 -3.681827 4.4587803 -2.9664497 0.051079467 2.0038235 5.0398393 6.4152718 2.4396884 -1.8581015 -4.5598445 -2.8902307 6.2100844 -7.166441 11.398527 6.5907807 -3.7147067 3.1319816 6.0173798 2.2691023 -7.759545 0.95508987 12.310296 2.680235 2.960398 0.9006891 8.627948 8.471174 -1.4048841 0.5415023 -0.9874003 5.182669 6.4959545 -6.5845356 -7.2218857 4.864422 -3.4287217 1.2195731 4.010519 -4.2898264 -9.8387 1.0394144 -0.25148958 -1.3450085 8.864548 2.694764 2.2603724 -5.2070074 -5.7012157 3.3060834 -4.46888 -1.1735636 0.76258105 -8.074764 13.1672325 4.3792543 -6.5913982 -3.1060312 -1.3089901 0.4513807 5.8516846 0.14060621 0.8616549 -2.019659 4.297325 5.0392966 -2.5465517 3.1154606 3.6868966 -1.8251888 -11.011845 -2.9912455 2.1634874 -1.2448703 -7.9830823 4.204508 0.034791 1.3446227 9.0021105 4.0176435 4.8751683 -1.8309071 -2.7350924 1.223034 8.026841 -0.75123024 1.7998282 -0.9716087 -0.7155599 -6.009397 1.5001247 6.3509517 -1.426401 4.1985726 4.184575 -4.43592 5.0598955 4.7342453 1.9914824 7.6653256 4.7391443 -0.24058378 8.722306 0.6820607 -4.4500217 -2.9805675 0.5225152 -0.045890033 3.6836028 -5.959332 -4.2417006 1.6259034 -7.241766 -3.2613652 2.8143914 -0.09636137 -1.324008 -2.9458084 1.6285014 6.467293 3.2691483 -4.7003684 2.362841 2.357375 0.6763897 -0.15261772 -0.76212937 -4.105432 -3.4495566 -6.3893013 -7.7500896 2.2196004 -3.4835527 -6.4125156 4.226395 1.3733313 -5.5109854 -3.3477623 8.078753 3.353036 -0.71145487 1.6965982 -0.751625 0.15441918 7.5385146 -3.5070472 1.747678 -4.630052 -3.090796 -4.695659 -6.4268184 3.4537888 -7.2825775 -1.633429 5.0346813 -0.13939212 3.061902 1.682684 -0.5265925 2.6267154 1.0882715 9.795349 5.845667 -2.5659447 1.1712213 2.8030672 -1.8380561 -4.544017 -9.197352 -1.8822726 0.8999958 3.7758286 4.8620024 -5.6171203 -2.8644202 2.6961296 4.5791135 1.3387942 3.9241085 -2.2014809 7.3993435 -1.0495143 -1.1084979 -6.4615426 5.6101418 -3.1957247 2.3656995 4.949579	Betanidin quinone is an indoledione obtained by formal oxidation of the dihydroxyindole moiety of betanidin to the corresponding quinone. It is a member of orthoquinones, a tricarboxylic acid, an indoledione, an olefinic compound and a dihydropyridine. It derives from a betanidin.
12111	-1.9015578 2.9200022 -1.3560166 -2.979844 3.0296235 -6.0247726 -4.634742 2.8578577 -4.881665 1.6754235 4.0506988 -5.4110994 2.5693846 6.315812 3.9371643 -1.038063 1.4481118 1.6057527 -6.1390257 2.1572855 -3.6279702 -2.1660023 0.38091874 -6.526574 2.337732 -0.6933887 -0.6138162 5.4514613 -2.8788908 -1.4560884 -1.097306 -1.6127846 2.5217967 0.8612226 -1.2018367 3.180277 2.0752845 0.6828566 0.16549349 -0.28729647 -1.856822 1.1341133 2.8746455 -3.6433954 -1.9599323 -2.7517734 6.4267006 -2.011433 -0.52746886 4.120852 4.344145 1.4580771 1.6942465 2.4497502 -2.8459854 -0.75825906 -3.9820938 -4.7941527 -2.7856927 0.52645093 -3.2728748 -0.38307893 -1.0462444 0.36897895 0.027507707 1.0888438 -1.4874216 -0.91614187 -1.7501426 2.7489336 0.6741301 1.2584172 0.318894 2.0090518 -1.6490119 -2.3165922 -3.0671463 5.302078 4.3567405 4.121368 2.3085692 -2.9539356 1.0338004 -1.3923159 -1.2224822 -0.7986017 2.0002844 -1.9632304 5.8359666 -2.3186975 -0.075937554 -5.6285057 -0.5434814 -0.18355419 1.2860148 0.27355266 -0.19337562 0.18998486 -6.6328993 -0.14684936 -1.4184619 -2.9328215 -5.2210307 -2.8013892 4.8452435 1.5942638 0.32704502 -3.2822213 1.8389903 0.24866363 -3.2244318 -3.6003304 -3.487487 -2.0581684 5.189158 -3.6908686 4.6155043 -0.6256435 0.592921 4.3100605 0.49611366 0.051364675 -5.022985 -1.5901083 6.641573 -4.7920218 1.6809285 6.084217 0.6798406 0.38950607 3.7444398 1.0491192 -4.9023795 -0.23118064 4.3362484 2.917312 -2.2444024 -3.754097 2.004906 2.3844087 -1.5392865 -0.058423303 0.52330613 3.537425 8.294661 -5.2752976 -0.38176098 0.77178323 -5.599833 2.0041077 8.146155 -4.2461686 -8.87851 1.0986763 -2.8025901 0.9739739 2.9986541 0.4972454 -0.0296948 -5.6392345 -0.86119086 -0.7159296 -1.6716222 -2.626722 5.343219 -1.458379 8.704029 2.2057958 -1.4040513 -3.943329 -0.451818 -0.10583863 5.4263716 -0.8208681 2.6949286 -2.8722646 3.4619372 -1.6022518 -5.713972 0.8043647 6.6004157 -1.2542493 -5.4435077 -1.702381 3.7698119 0.000941135 -4.4447303 0.9497624 -1.8778852 1.128355 6.1456356 -2.1095765 -0.5473165 -1.4878303 -4.9259257 -0.6450789 2.7072885 0.09620163 -0.7374842 -1.4601092 0.20414385 -8.735464 1.296215 1.5309298 0.6510587 -0.26471514 0.0866631 -1.370929 5.3931994 2.3855233 -1.092026 5.2718825 1.7471397 0.0727572 3.1287992 1.3156016 -2.9297917 2.29257 -0.29757273 -3.5657234 1.6855657 -7.974738 -5.6201982 -2.0486295 -5.933227 0.79369617 5.52541 -1.8013357 -0.8499273 -2.8632371 1.565046 6.9339356 1.431325 -1.6112688 -2.7303007 0.4426434 -2.1645968 0.7920234 1.4649191 -0.9050348 0.2937776 -3.2254438 -1.7499146 0.15787576 0.32189375 -2.5743165 1.8492824 -0.31490874 -3.0840094 2.7566912 1.2170553 5.4174905 1.2492428 -0.19973448 -3.4818623 -0.7524827 2.6014855 -3.9914472 -0.62206507 -5.1949363 -0.4488524 -2.6864853 -4.7936826 2.663314 -5.9066167 -1.3262953 -1.0593742 1.0793078 0.73643327 4.1666985 1.4573632 -0.95177424 -0.6137631 6.562892 7.78025 -3.1182168 2.8635294 4.9206347 1.1839734 0.6135151 -5.374371 -7.1440206 -3.920141 5.5889487 3.674435 -2.6042118 4.150088 -0.30736023 5.018798 0.19003797 1.5448798 1.1582954 4.9547777 -1.0759554 1.166812 -3.0552838 2.641903 -1.3570329 0.91347575 2.732343	Bisphenol F is a bisphenol that is methane in which two of the hydrogens have been replaced by 4-hydroxyphenyl groups. It has a role as an environmental food contaminant and a xenoestrogen. It is a diarylmethane and a bisphenol.
46878592	-1.8216207 12.923729 9.047109 -1.0198324 0.51843053 -31.196411 2.1165693 -1.7650961 19.697206 5.84241 -1.162073 -8.750315 -14.590672 12.71191 7.3519797 -3.2761898 9.671561 -11.467081 -38.563625 17.384804 -7.4728613 -24.15566 -17.109352 -7.535575 -16.122274 5.404898 2.9012144 9.504723 2.6768217 -9.554055 2.6841154 -2.5463161 5.4754205 13.81207 27.576431 -0.48346543 -7.268305 15.715185 2.5194125 -0.86542594 -18.658022 5.2603135 -0.9748925 1.3638327 -4.997053 0.9394239 -1.5724183 10.224729 -1.7295328 30.921656 10.201754 -5.0014725 13.588334 0.29236102 21.299805 2.913293 -6.7844267 14.446597 -4.9423327 -3.007654 6.8189387 -12.396337 0.66043425 10.794635 -7.560547 -2.3159664 4.6442246 6.3680687 -1.9802738 -13.660065 0.39761776 7.5167546 -12.7840185 7.4532547 2.883948 -8.347414 -21.991732 19.618309 -4.101063 3.3832533 -10.850425 -11.38647 -7.1417437 3.404157 6.1044235 -2.1376276 15.513693 4.3139377 11.760228 -6.1433973 -0.053285766 -1.8590401 -0.39243364 2.650845 -0.8337569 -6.016985 13.806406 6.5049453 -0.8212722 -5.2389774 13.91055 -0.75657654 -20.818907 -0.27075443 14.599642 7.990636 1.6973546 3.3286045 3.3759897 6.800647 -10.012016 9.743807 8.725744 -5.1408396 24.611034 -14.573455 -7.6112876 5.2126174 16.318485 11.851967 15.203941 4.33381 -20.47316 -5.465802 7.890486 -30.789389 21.485657 12.319031 -18.394081 13.434427 -1.738722 6.153453 -16.801031 21.847624 35.252934 7.7989225 10.579397 -3.8544922 23.347578 20.404774 -12.64494 2.0108652 6.8797617 4.665581 34.093204 -11.468752 -14.341726 24.159464 -18.960718 4.213399 14.886333 6.5036244 -15.64486 5.444224 -1.0047159 12.074505 27.278172 15.757835 29.18172 -7.39689 -25.71771 1.7094436 -11.717655 -2.7023518 7.7842813 -3.278364 45.30355 10.176137 -14.212133 0.5490864 12.946704 17.002401 12.334161 -6.0809827 -5.1217537 2.7837465 19.654867 16.795813 -4.486693 -0.35927436 -17.5589 2.4082327 -16.625439 0.5011683 3.456898 -5.089446 6.6269765 -12.625963 3.7044225 -3.0989103 11.419161 9.10431 2.7959156 9.660507 2.1737127 12.627748 4.098035 1.5652714 3.253449 2.7920928 1.4181031 -0.9141079 8.755547 20.15143 8.82921 -3.0205452 -3.6149468 0.010696277 -0.1764248 13.302151 4.1287165 -3.2603874 -13.783495 -8.067148 -8.105141 11.5666 -4.0366263 2.4649646 9.669112 -10.0563965 -3.1767364 -4.5028963 -0.21105091 15.05131 -5.7107906 -16.00409 -15.612364 3.6384695 8.76003 5.166056 2.3185096 2.9067152 5.4066086 4.319354 -5.2237473 -0.06319217 18.499863 0.6619098 -21.53367 -10.2236595 -6.0464854 -4.882126 -4.275671 -1.3569121 14.312375 3.2489655 0.4128865 -10.937671 -3.043077 -3.102126 4.5616193 5.3305635 -10.435522 8.698211 12.453947 14.582796 -0.8914021 -22.799715 -11.542876 5.6525764 -13.164754 -8.447763 5.234357 0.5680128 4.056046 -7.776375 12.308322 5.3503323 11.777446 -3.0980473 1.3643085 2.6503737 -0.17621103 1.5605438 23.94972 25.07086 -0.71709335 -9.203596 9.815342 9.507083 2.4665654 -6.4306245 0.3467079 -1.2568012 14.472655 -13.3642845 -10.440656 -7.292254 18.588406 6.9581103 5.8451896 -9.130535 29.54756 -0.72267 6.532485 -22.080063 -2.489821 -6.5367947 13.965473 7.753376	Alpha-D-Gal-(1->6)-alpha-D-Gal-(1->6)-beta-D-Glc-(1<->2)-Fru is a tetrasaccharide with no free anomeric centre consisting of two galactosyl residues, one glucosyl residue and one fructosyl residue in a liner sequence, linked as shown.
440162	1.7410463 2.0468316 -1.2122834 -0.98071295 -0.9645803 -2.128697 -1.6591747 0.41952217 -0.4905277 2.1739035 0.108346045 -0.73517334 -0.13182542 0.92777336 0.48847747 -0.16305469 1.5281761 0.14613453 -1.0655748 2.6437607 -2.1665924 -1.782455 -2.587564 -1.835367 -1.5463905 0.932495 -0.27427554 1.7694993 -0.784109 -1.0778474 0.14122377 1.1695946 0.82578963 2.8001823 2.5461075 0.4548311 -0.15806967 0.9699302 0.3052834 1.4346555 -2.2807798 1.7202911 2.5455492 0.97217625 -0.52371967 -0.2935203 0.9966524 -0.78270334 -1.8246064 0.77720577 2.06031 -0.9443411 0.8743765 0.72386926 1.119772 1.7494936 0.38145262 1.0929979 -0.8917604 -0.2258095 1.663444 -1.7572582 -0.020400979 2.5655437 -2.129917 0.21436174 -0.27594638 1.279973 -0.17791621 0.43091425 -0.43722925 2.2771223 -2.0169 -1.6931732 0.23992564 -1.9312503 -0.96119905 1.1451341 1.260584 1.2047856 -1.0873837 -1.5823689 0.7541348 2.2420406 1.5561906 -1.9249352 0.2511822 -0.35667855 2.1565952 -1.3416849 -0.3429783 -0.6773525 -1.2387321 1.7704171 -1.2141238 0.57057905 -0.6837504 -0.66610456 -1.2854118 -0.85869926 0.7937122 -2.5087588 -2.0356162 -0.4220996 2.267468 -0.20831835 -2.000392 -1.556581 -1.506052 2.1498878 -0.6497091 -0.1343597 -0.070772365 -0.24628267 1.9465288 -2.4254403 1.1370564 1.0500569 1.8778671 1.7758845 0.30352443 -0.2954186 -1.5355059 -0.60554254 2.2408402 -2.182502 4.021584 1.0946391 -1.0522728 1.5426253 1.3284742 1.2985139 -3.182425 1.578421 3.998482 0.78674304 1.5424798 0.82479787 3.2768764 1.9411986 -0.33301 -0.39648172 0.18537217 1.6648378 1.0060694 -1.9995487 -1.7442497 2.4762726 -1.8082865 1.4462435 0.075564265 -0.35461357 -1.3773654 0.15881294 0.2850743 -0.66256845 2.8770702 0.9829307 1.8687143 -2.0385678 -2.6972842 -0.35152104 -2.313787 -0.1991303 -1.2458807 -2.2743058 3.9681273 1.287297 -1.1939491 -0.9914 -0.47722125 -0.45048296 1.7537135 0.49013102 -0.122305915 -0.54964644 0.5394316 2.4375405 -0.6786039 0.80861795 0.7130259 0.11047466 -2.0957236 -0.11119415 1.8854642 -0.7050861 -0.84657335 -0.160581 -0.09722301 0.29234225 3.7537389 1.0425009 1.3099927 -0.9960125 -0.9749779 0.59227395 1.5355082 0.044045985 0.58516175 0.087843806 0.44966528 -0.9759292 1.2255646 2.8859205 -0.7429774 1.2134026 1.6943274 0.3369812 0.95146424 2.8029644 0.92124957 1.120282 0.7494388 0.38897994 2.7049654 1.6448787 -1.3354973 -1.8005631 -0.027677398 -0.45947614 1.4622622 -2.1876698 -1.4348286 0.21386042 -1.2319129 -1.9959892 -0.46491444 0.44084638 -0.6256972 0.18477353 -0.9592549 0.4211492 0.5626096 -0.9256425 1.1095912 1.9639416 0.728418 0.45617607 0.4953878 -0.965879 -0.5661786 -1.413261 -1.9515322 0.91379654 -1.8261576 -1.953744 1.0005456 0.89870584 -1.3607806 -1.8085885 2.512309 0.79928654 -0.24633384 1.0199643 0.20753036 2.1684632 2.7920747 -2.543715 0.44491872 -1.0146534 -2.411624 -0.20516351 -2.4232278 0.3153601 -2.476461 -1.3759847 0.81459254 -0.39562315 1.7978764 0.76514524 -0.9551034 1.280759 0.8664018 1.841129 1.7179047 -1.9482905 -0.2999783 -1.1448278 -2.1202633 -1.1416353 -1.3452914 -0.93259925 1.1073471 0.08247234 0.26002702 -2.8670566 -1.2943262 -0.13841717 1.0418334 -0.12770247 2.186065 -1.9286212 2.4339952 -0.1484505 -1.2560054 -3.6671395 0.8006086 -1.2864059 0.88603354 1.5795557	(S)-1-pyrroline-5-carboxylic acid is a 1-pyrroline-5-carboxylic acid in which the chiral centre has S configuration. It is a conjugate acid of a (S)-1-pyrroline-5-carboxylate. It is an enantiomer of a (R)-1-pyrroline-5-carboxylic acid.
9870096	-2.7676702 8.924293 4.7276793 -0.06839895 0.64536613 -23.819376 2.530851 -1.4898474 14.825555 4.5777783 -1.8035537 -6.357729 -12.653318 10.897878 6.424602 -2.2629583 6.9520392 -9.80268 -29.570133 13.230947 -6.8743896 -17.561594 -12.414343 -5.145935 -11.347919 3.3906262 1.5410644 6.7784023 2.550514 -6.3316274 2.7327182 -1.3801708 3.5005887 10.194463 21.3857 -0.98156357 -6.129726 11.336695 1.9226024 -0.31551492 -14.11853 3.627897 -2.7851322 1.1824307 -3.0199032 0.20628217 -1.2615417 7.801495 -0.60566956 24.86905 7.634305 -3.5730538 11.660812 -0.28267974 17.729773 1.2511685 -5.379547 11.200256 -4.457633 -1.651506 4.5003457 -8.810677 0.4209411 6.666786 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621625 5.7291193 1.1642962 -8.0704975 -18.998226 13.876263 -1.4168141 2.7526484 -9.8471775 -8.098571 -5.662954 3.1431713 5.5753736 -1.7790229 11.053701 2.250184 8.143002 -4.4674654 -1.2498723 -1.3259255 -1.0202206 2.2167058 -1.3435915 -6.009223 9.313113 4.5237985 0.9519836 -4.6493244 10.907535 -1.5690908 -15.67568 -0.009830348 12.539876 5.8049173 -0.35735857 2.8706617 1.8010124 3.9824843 -8.510967 7.849776 6.359207 -3.129956 17.194715 -11.685908 -4.9726963 5.4839735 12.363858 8.860176 11.313977 3.8626952 -13.792889 -4.466765 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.9346115 4.1060457 -13.205127 17.996773 25.475782 5.8183584 6.91315 -4.1504536 16.19768 16.069403 -10.216078 0.3692842 4.982234 3.7721026 25.00434 -6.244418 -9.959958 17.836979 -15.197036 2.8414674 11.312938 4.7747183 -10.966611 4.1883802 -0.89238656 7.159529 21.604185 10.640278 21.880085 -5.749275 -20.186941 2.3481574 -8.8916025 -0.26268715 6.38454 -2.47151 33.42056 8.366242 -11.492623 -0.85150754 9.60824 13.641922 8.65439 -2.7280657 -3.7479196 1.8112841 12.680931 13.078492 -2.9099698 -0.79655457 -13.672089 2.506515 -11.8530035 -0.5411234 0.7833087 -5.5562134 4.5423055 -9.978343 3.5980017 -1.7908063 7.2377577 6.4749517 2.59416 8.333599 1.3906658 8.710759 1.6800828 1.0755742 2.2909005 2.3216932 2.4755661 -0.87251 6.6466875 15.423355 6.629505 -0.7406133 -3.973679 0.9307988 -0.12691467 9.631725 2.8661907 -2.5883927 -9.81522 -4.7480407 -6.842365 9.2938385 -1.417268 1.2834573 5.0245347 -8.380707 -3.0995786 -3.296193 0.75155926 11.088757 -4.177048 -12.419394 -11.35686 2.3685038 6.6862087 3.9660292 1.1140151 2.951567 4.4055433 3.213666 -4.0082607 0.6980285 13.389867 -0.742713 -15.791161 -7.2667303 -5.4938684 -2.839962 -2.110653 -1.2566277 10.519646 3.6748154 1.850307 -8.261328 -2.4552393 -3.6316428 3.915678 3.808399 -8.623289 7.648544 9.128889 10.597988 -0.2289367 -17.344364 -8.135872 5.610282 -10.033368 -6.2744293 3.0227146 -0.4648986 2.0203261 -4.477711 8.769502 5.059352 10.8130455 -1.0066649 1.2385703 0.28207794 0.30472773 0.34350497 17.867342 16.917974 -1.165194 -7.8725038 7.91654 7.2979765 1.2602173 -4.619271 2.0765831 0.21800804 11.184883 -10.191344 -7.731311 -6.0565705 14.520802 4.803972 3.2838004 -6.4846163 20.266369 -1.693293 4.509104 -16.371937 -2.1492662 -5.132756 8.917708 4.057968	2'-fucosyllactose is a trisaccharide that is lactose in which the hydroxy group at the 2' positions has been glycosylated by an alpha-L-fucopyranosyl group. It is the most abundant human milk oligosaccharide. It derives from a lactose and an alpha-L-fucose.
86289175	3.0720916 4.039147 1.7845126 -5.1016293 -0.8404944 -3.380349 -3.5258389 2.7903218 -5.9807816 4.764747 6.9802938 -4.8235703 2.768585 -0.84156823 -0.53075606 -3.8914104 1.8308456 4.2681084 -6.963621 0.24567959 -2.5318105 -2.116461 -0.022440344 -8.4358635 -2.6097114 4.9623485 1.4381758 7.850018 -3.845982 -5.1399393 -0.7472745 -5.041904 -1.4883412 4.2747707 7.780665 4.7750196 -1.4372723 8.676551 -0.8291763 6.002679 -0.015924945 -7.296035 -0.3872426 -1.3710233 -6.861268 2.2333457 -0.8372612 1.4242538 -1.7812119 3.0999987 6.1254034 3.4110277 5.7535954 5.273894 2.4182353 -4.654906 0.41644907 -1.031663 0.21644795 -2.7371051 0.10625954 -7.186434 -0.63111633 8.939941 3.5091424 0.8010284 0.77146304 -1.2755277 3.86838 -5.26512 2.2664518 -1.2049443 -3.9763172 1.6011865 -2.0331397 1.426873 -1.5257392 4.8458323 2.2498295 1.0405762 -3.6412435 -1.0515112 1.0393631 6.5591984 1.3158362 -0.32622752 -0.22601178 1.5913624 7.163828 -5.265057 1.4193822 4.388689 5.180922 -1.5838084 -1.3436421 -0.5642419 0.47182417 0.40664265 2.769224 3.6001537 3.3900075 1.6442368 -4.065018 -1.0441496 -6.8712916 4.4419694 0.4741428 -0.10677247 3.5617967 5.7792277 -3.6918652 2.5432456 -7.8963203 -2.5931892 -0.29937264 0.8820923 -2.8041284 3.80131 4.9067535 6.909549 10.375527 0.7032045 0.03990309 -0.16454633 4.4861794 -12.588008 5.6621504 9.090314 -1.5002238 6.3913374 8.247059 -6.144618 -3.3341424 2.0767772 5.3600726 -2.3440962 3.2153995 0.5572601 9.926086 1.8533996 -3.3868268 0.7163123 1.2159489 4.0984097 6.9982796 -11.466956 -2.9677699 7.3465743 -5.7766466 0.17496032 -0.2280061 -0.75932455 -7.299853 1.4230307 -2.3579392 1.5260237 2.246644 6.513908 10.594155 -1.547253 -9.057 3.8570907 -2.231816 -5.0797744 6.45651 -0.4690943 2.1164901 7.544529 -3.6715636 5.283644 1.7196366 5.703166 -0.65521795 2.3677576 -0.7347584 0.65339124 8.868696 2.8975117 -6.0366235 -6.744416 1.5676793 1.8678454 -3.1850917 0.8629415 5.533356 2.1741595 -2.9343517 0.0049250033 3.288124 6.2662516 1.7971379 9.555236 -0.89374495 -0.8408972 -0.116264194 2.9966733 3.301623 4.2935877 4.0633035 1.2694376 -3.1563728 0.5516562 2.376179 1.8652601 1.3296686 -4.7228417 0.90309715 -1.4480515 1.62547 -0.26581395 -3.8536 0.99085295 4.5052176 -7.3717813 2.8407874 -3.184541 -2.4486675 -4.5641346 5.263383 -2.5872407 -2.646774 6.295311 -4.8037963 3.7483263 -13.088469 2.6995914 -4.148108 -0.7950688 -4.5844617 3.8648083 1.9395511 1.1914707 -2.4712508 -3.8854551 1.9661723 0.41099602 8.431457 -1.9925952 -4.1532283 -2.0494912 -0.90976286 -1.3635938 1.5098977 -1.7705337 1.1843317 2.6417258 0.30422273 0.33262545 -3.438607 7.6712837 6.339804 0.080245346 -1.3004227 1.8343517 2.3156252 -3.167933 6.9189215 -3.6802046 -5.725957 -4.6504498 3.1875458 -4.180565 -1.9895023 -3.0387864 2.5806475 1.7142608 2.6108496 -4.0676126 6.4952183 -2.2198565 -4.1861277 -1.9744865 2.0281975 3.0246084 -0.9373681 8.505296 -0.6293196 -0.30637267 4.6568985 -3.8693836 -5.2944293 2.5538461 -2.8960292 -0.9967227 6.2075133 4.74401 1.5024512 -3.0498943 5.0170536 5.1593065 6.2517977 2.2491605 4.0888686 -0.7901773 2.8033018 -2.9457877 2.8617592 0.8124999 2.2559555 2.568055	(9Z,12Z)-hexadecadienoate is a polyunsaturated fatty acid anion that is the conjugate base of (9Z,12Z)-hexadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a hexadecadienoate. It is a conjugate base of a (9Z,12Z)-hexadecadienoic acid.
56662999	-6.717672 7.457505 -0.36446887 -3.8365564 -3.1951654 -15.427593 -12.990895 -4.8042884 -0.018678129 3.566255 17.121906 -15.233993 -0.30072975 24.265343 11.198201 4.836935 7.256632 -1.1571925 -25.956923 15.758018 -6.1236873 -8.215002 -1.0375565 -11.047112 -7.1788363 0.55022675 -3.3455353 20.574402 -0.84178364 -2.1863146 10.150502 -5.425951 7.7641497 10.604608 5.873209 5.4615626 -1.2949411 5.797755 -2.6877756 -6.3917723 -5.784406 7.84972 -4.413679 -11.150791 7.305804 -15.523558 12.914119 -10.350885 3.2400193 14.899008 11.807597 -7.5240855 8.198192 5.118866 3.4425054 4.0943575 -6.8246374 0.33188403 -9.132847 -4.8518424 -6.1634965 -7.1950207 -6.439302 13.953078 1.9538198 -11.012656 7.101123 2.361856 3.3027022 3.0114176 0.7485697 2.597872 -1.0296861 4.635898 -1.9777868 -5.456508 -17.197304 21.271568 13.323207 12.067409 -3.6815825 -8.531021 -1.5232117 -1.3565503 2.9945192 -6.680248 -3.034763 -7.269882 25.065308 -5.2186236 -4.7007823 -10.754066 2.2507265 0.5372356 2.4938107 7.6291203 4.5509744 1.0716928 -2.4180884 -2.6074986 4.451555 -14.882946 -14.525569 -7.314028 8.8146305 6.6003857 -2.2059674 -13.046362 4.240013 4.028254 -7.7461996 -5.5725923 -7.1349163 -1.4708583 17.717106 -7.2216654 -1.597057 1.0472425 5.3089585 5.7581444 9.825084 2.6353893 -8.896656 -2.8110788 16.25006 -20.774818 14.74866 12.025199 -13.338588 5.2674503 3.1527715 2.3616242 -17.464668 4.955192 18.384453 8.7972555 0.5829241 -3.1496246 9.502632 12.567078 -8.523254 -1.5566252 -4.0146523 6.292944 17.15431 -16.742657 -2.6290276 4.138749 -11.348358 5.1472263 10.787386 -2.6453333 -23.421955 6.1130567 -2.2837152 9.147476 15.133084 2.518028 6.9312806 -13.685031 -13.967422 -1.0508564 -4.8598876 -6.213709 13.716304 -5.97098 20.62522 12.728148 -7.4143558 -5.6605053 3.8595786 5.464562 10.212456 -5.440666 2.8529055 -3.7100995 10.3715515 9.483775 -10.773334 0.7810984 2.2849436 0.65611875 -15.484286 -5.4159594 10.099317 -4.1197624 -4.581064 1.8120462 3.4490888 3.8565993 3.5892017 -1.6676549 4.100999 -0.5531951 -6.433765 1.2882624 5.376068 -6.13809 1.2990488 -2.1221294 7.1456575 -5.2779365 8.262761 9.447897 6.62022 -0.414234 -5.068782 -1.7906973 5.6160717 6.5920687 -3.5650597 3.702494 -2.7461486 -4.6253796 3.2227972 5.5843034 1.0096871 8.839378 1.5810411 -5.465557 9.82447 -16.088085 -8.929987 3.170264 -11.811666 -6.731473 9.037914 -1.4525963 -0.43997073 -4.938539 7.50751 15.652504 1.4776855 -2.8953545 -0.849013 0.76040536 -4.478329 4.1072297 -5.161467 -3.8788078 -0.5653416 -8.4636345 -3.8557942 -1.5735023 7.1682105 -0.5761471 3.5965185 -2.0512898 -4.0305057 1.474627 -0.3103064 9.843418 9.207478 1.9110984 -6.208008 -1.2608428 2.6071446 -13.86907 0.09327948 -2.4671826 -6.1290226 -8.641459 -5.17768 6.0781393 -9.473742 -1.4497277 -4.220797 1.6837158 1.8890512 6.7716637 5.2798862 -8.894821 -0.4740374 11.35931 22.842407 -1.3617663 9.8137865 5.371219 5.756317 0.90425444 -17.731213 -11.218602 -14.374941 14.258092 14.517064 -10.631285 3.3486605 -2.6038005 12.818677 -0.45721692 1.6809819 -0.19391495 19.722591 -9.176757 5.1018577 -11.708554 -2.83179 -6.0174794 4.00383 11.378484	(-)-(7R,7'R,7''S,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a primary alcohol, a secondary alcohol, a member of phenols and a furofuran.
45266590	10.242746 20.731323 5.4268117 -7.444839 5.484228 -23.425407 -6.7544947 15.09139 6.4713902 14.705544 15.960097 -12.716851 -2.2935586 11.19059 7.1269956 -9.648119 8.191226 -2.3917332 -29.89168 14.539362 -22.45704 -19.648573 -21.381205 -15.210359 -18.078041 7.336775 4.643784 18.278708 -7.3515587 -15.584613 -0.9602788 -1.3079098 2.710994 16.52471 20.594213 6.630985 4.6128306 17.320423 -0.7524224 5.3803215 -15.935397 1.847114 0.80633664 -6.231676 -14.420058 1.0746912 9.863819 -2.1012857 -5.491953 7.5097256 23.715483 -3.330896 13.497496 8.607671 18.50513 -2.72374 3.018645 -0.742944 -9.864554 -10.761038 7.9358974 -11.852851 7.239669 12.815252 -4.3315635 -0.953722 7.016863 3.4455142 3.969785 1.5813264 0.11994362 8.801336 -18.941109 5.25158 -1.0813414 0.3569312 -18.597828 8.6943445 7.156218 6.900511 -8.827209 -12.237775 -1.1558578 8.0410185 3.846618 -4.3811836 12.884209 6.7502136 17.3663 -9.138913 -4.118999 -1.8313233 4.076934 4.8686996 -8.589793 1.8644702 14.398988 -2.2652373 2.6446338 2.0441892 9.029427 5.144843 -12.346911 -1.0290111 1.3047132 -4.0619006 -0.89487803 -4.1956406 5.9212165 21.111256 -18.981981 -4.5254374 -8.839978 -1.1998647 17.786028 -2.1004505 -1.9932954 -1.4359227 15.440417 13.152852 18.166649 -3.5238535 -25.358727 -1.7988536 12.910786 -23.471527 29.576498 14.48193 -2.864929 21.15358 12.236387 2.6485574 -19.792362 19.191816 26.607433 3.9340205 8.696426 -0.8353956 25.781202 17.750114 -0.26684424 -6.748412 3.957245 16.995098 25.97927 -20.515806 -4.8023453 26.53231 -21.703806 3.4726548 14.340898 1.593055 -22.643257 1.2301089 -4.560521 3.412972 19.174683 19.515263 20.942364 -11.692872 -13.762754 2.30776 -21.618116 -10.496612 6.6655455 -13.9024 27.958706 10.764942 -19.169504 -3.4038563 5.597521 10.66425 12.288138 -7.3211093 1.7771776 -6.7478547 19.72041 11.209257 2.70408 -2.8363569 1.997969 -0.15810424 -8.018147 -3.2373269 11.4076605 -1.769355 -3.0144596 -3.150231 2.1779447 -0.7932945 15.815164 12.131243 3.905495 -3.2036335 -8.920047 4.8642335 3.1139605 -5.287657 -3.437481 -1.0675579 -7.0330997 -12.178955 11.784801 19.754288 2.2710888 6.1858945 4.1907673 -2.7700925 13.626957 16.659327 3.6671023 2.812015 -2.3232622 4.8164635 -0.24062732 11.820775 -4.5381207 6.2396135 11.167017 -0.42888057 -0.011666521 -10.613986 -8.8389845 6.0626245 -13.87674 -13.88671 -3.2465703 -0.4896028 1.8500141 -3.0678284 -2.7039948 12.42267 -3.164689 -6.635304 2.2329311 3.2082775 17.445585 -4.2122803 -0.022479072 -5.9611864 6.356619 -1.4912796 -3.687485 -6.421168 10.96837 -2.1160479 4.068328 -4.5227757 -3.519412 -3.5558863 13.818974 8.853345 6.581232 0.082816765 -2.7126982 10.9981 6.0048046 -20.887854 -3.0897453 -4.300213 -4.266002 -6.709694 -4.325805 -3.0350301 3.680149 -5.771111 5.614631 4.412997 10.330121 -4.382902 0.8364583 7.6460643 13.5828085 1.7231318 23.404322 0.9241926 0.013873041 -13.581725 -1.0451627 2.5999446 1.1115605 -8.727521 -9.13745 0.7868591 13.149049 -12.552673 -2.5537374 -8.126436 7.8111515 -4.9625335 16.118092 -0.08187373 16.84466 -4.868951 2.8653522 -19.153076 -2.5265155 7.418196 5.034952 8.952124	6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-) is tetraanion of 6-hydroxycyclohex-1-ene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 6-hydroxycyclohex-1-ene-1-carbonyl-CoA.
46216805	-0.44593415 1.873554 -0.511248 -1.7343558 -0.19061396 -5.1701994 -3.4911976 1.0339775 -1.0389798 3.1924314 3.709937 -4.4162517 -0.24128234 5.8767557 4.689333 -1.3513645 3.7011664 0.37419516 -6.7749352 1.9359592 -2.2422755 -5.910876 -1.2036548 -1.6674529 0.65922356 0.89604974 -1.2466424 5.3408117 -0.7041961 -3.176226 -0.13599241 -2.0188313 1.6849235 2.1972802 1.3394349 1.4793231 -0.23929772 2.5930057 -0.7592909 -2.2747223 -1.2370112 1.3229445 3.5858324 -5.0463605 0.14166027 -1.771453 2.7787697 -0.910281 0.28254256 3.8222256 3.499964 -1.5207474 3.4305224 1.9787146 -1.2524619 2.6097512 -3.8547168 -1.0055453 -1.6562785 -1.0935329 2.128527 -2.3619184 -1.5653007 1.6795338 -0.26826003 -1.7884364 1.3268664 1.3412732 -1.4398513 1.0414442 -0.45633817 0.22070062 -1.6100935 0.57748526 0.35481358 -2.864685 -1.5165731 5.577183 3.2737486 2.6528664 1.8373857 -1.835846 -0.3662241 0.9865728 0.9861445 -2.0267363 1.2603081 -2.3948083 5.565559 -1.7227055 1.5055858 -3.0434494 -0.4087103 -1.4461205 1.5515023 1.8355647 -0.115709245 1.7899641 -4.6291156 -1.0062903 -1.0256375 -4.4070306 -3.8117998 -1.0537939 3.6933827 2.3978424 -0.24106902 -3.3364701 1.1787598 1.7488859 -3.4015644 -0.6472064 -1.1652496 -0.9611421 5.3730965 -2.0043144 1.4601686 -1.5184636 1.4164672 4.660481 2.2327733 0.20848072 -3.092281 -0.14683312 5.3678675 -5.6823864 2.9347832 3.5032163 -1.6706167 2.822473 1.7127677 0.45227805 -4.448394 0.16023298 5.8726425 4.258241 -0.09873207 -0.89183843 2.814607 3.8946557 -2.3159986 -0.0470036 0.18856642 2.478327 5.7538915 -5.0847397 -2.6109684 0.22100848 -3.703609 0.055674903 3.2726529 -3.4217534 -7.1529546 1.5210222 -1.9942272 0.6107511 2.918275 1.0765836 1.3985903 -3.7111988 -0.7148268 -0.133937 -0.92781264 -3.0084553 3.010197 0.012652107 6.8939915 2.4617767 -3.7735586 -2.6686823 0.8450737 3.3541853 3.0119476 -1.0542817 1.0646688 -2.0857894 2.213988 0.887605 -3.3377597 1.7074189 1.6682214 0.5758776 -5.9256444 -2.3556397 2.9619694 0.070224315 -5.5828495 2.7780306 -0.25622424 1.68138 3.893177 -0.10030288 -0.6476788 -0.1943976 -1.9298327 -0.94041973 5.1846724 -0.08731376 -0.30425134 0.04461335 0.912205 -5.0642357 1.3064744 2.9941483 0.14535466 -0.25101614 0.94825125 -2.0549357 2.7143483 1.6206238 -1.8123746 4.296672 -0.19266656 -3.4854472 3.1020298 -0.30692738 -1.4982456 1.8507761 -0.07277653 -2.0326211 2.492365 -5.4771814 -3.461118 -1.2842802 -3.1236145 -1.5592623 2.5472221 -0.25410858 2.2426684 -0.6681463 2.8310337 5.525009 2.5154393 -2.4620523 -1.5121231 -0.26716515 -0.20106477 0.5789449 -1.9197539 -4.6690373 -0.3173738 -1.8607656 -3.7978501 1.2794827 -0.8995238 -1.9995106 0.7739729 0.1599257 -3.305361 -0.53051245 1.1467626 4.237112 0.5983192 0.49419776 -0.8748212 0.09830672 2.388745 -2.053737 -0.31910545 -3.7941513 -1.8015419 -2.5478623 -3.1966524 2.555254 -3.8974838 -1.668094 0.034868672 -0.5199493 0.41993633 1.0553073 1.8773773 -1.65823 -1.4148905 5.8745904 5.7841287 -0.79790974 2.1231973 4.4108434 0.4184678 -0.8923061 -5.174132 -3.279847 -2.3493578 4.3433123 3.253393 -2.3194032 -0.7425537 0.8394242 5.0625243 2.2118685 1.1721219 0.70248085 5.8649282 -0.20763326 0.14405997 -4.1110287 3.2063277 -1.5341592 2.052403 3.532018	Daedalin A is a chromenol that is 2H-chromen-6-ol substituted at position 2 by a hydroxymethyl and a methyl group ( the 2R stereoisomer). Isolated from the mycelial culture broth of Daedalea dickinsii, it exhibits tyrosinase inhibitory and radical scavenging activities. It has a role as a metabolite, an EC 1.14.18.1 (tyrosinase) inhibitor and a radical scavenger. It is a chromenol and a primary alcohol.
442419	-3.4300923 3.9302886 -2.8536744 -1.9616532 0.17316552 -8.580904 -3.2303653 0.77541316 1.382662 1.2081968 7.403455 -8.3215065 0.3139115 12.574253 7.34096 1.9379293 6.2003555 -0.19968523 -13.871924 5.8521976 -2.4650433 -8.107542 0.65682334 -4.7847853 0.5393586 0.15671766 0.8583491 9.906719 -1.1236814 -1.5750065 1.549896 -2.41371 5.368711 5.9919 2.2291799 3.187842 0.51106864 2.2990746 0.037727915 -3.3675761 -2.5411763 2.837196 -0.84280986 -7.316669 2.6461198 -4.7746077 7.6329026 -4.837405 2.7368925 9.241232 5.7415514 -1.0689954 4.650722 3.425663 0.46249166 3.6991534 -8.895292 -2.353935 -3.4235773 -2.2993195 -2.847554 -2.9441013 -3.1443682 3.2723894 -0.80637586 -3.69064 3.3166382 4.1307983 -1.6035583 4.1800814 3.7003143 -1.3701315 -0.58968294 1.6152247 -1.3038417 -5.8314457 -8.768393 11.452088 9.035037 7.0384974 0.57492906 -5.2147555 -0.52025926 -1.3168247 1.2708286 -2.0651586 -0.98534477 -4.09385 11.228259 -4.087952 -1.3136896 -5.199461 -0.18193774 0.569616 1.502773 2.834172 3.1785126 1.8083943 -4.3491855 -1.1491385 2.6274202 -9.204518 -10.068192 -1.8975344 7.1644382 2.306344 -1.5988019 -3.9958112 2.3886807 -1.7559233 -5.368907 -1.7623116 -2.3022327 -0.9709426 9.034895 -4.8329616 1.1356177 -2.7508311 2.7399702 6.881934 5.283888 0.6530544 -6.5755363 -2.8914273 8.366562 -8.377867 6.520737 5.1429896 -6.9588275 3.7620873 2.229218 1.9834949 -9.566826 0.62716836 12.577787 7.2132034 -0.12558459 -3.0534902 5.4272594 8.9327965 -3.9849203 -2.189315 -2.035323 4.7544656 10.834149 -7.4572883 -2.631705 1.2524832 -8.275158 1.233221 8.904266 -2.3727908 -16.5509 3.852983 -3.9694033 3.311628 9.563828 0.8793875 -0.5683892 -8.066894 -5.2602797 1.6288182 -1.5337834 -3.3149493 8.537425 -3.8946705 14.24098 6.0650444 -4.718868 -6.8388762 -0.4463778 3.1538892 7.5341387 -2.8693979 1.1294563 -1.6920773 3.9488106 2.4820077 -3.4756765 5.2699685 2.251454 -2.1845534 -10.756532 -4.5878406 3.4351583 -4.18187 -4.5286107 1.9734997 0.45205194 1.5864174 2.618232 -0.25508475 2.004044 1.5709636 -6.6852345 0.7225254 4.981552 -4.0978837 -1.203462 -0.91418535 2.6638427 -9.0251665 3.1767416 4.9883003 0.4738299 -1.3163862 -1.822327 -2.2107775 5.173766 2.7727098 -1.0674967 5.4922833 -0.62694216 -3.6382697 2.4128587 1.5044833 -0.8173927 4.9099293 0.0263367 -4.07031 3.6419468 -9.297033 -4.763487 1.1735089 -6.407419 -4.5681286 4.983393 -2.480081 1.5433072 -4.6904364 6.5924535 8.325674 3.1024487 -1.0367832 -4.578423 -0.14116198 -2.3595867 0.49460232 -1.1954532 -4.9399333 -0.79753995 -6.4155397 -5.983514 -0.3221231 3.7191854 -1.7149945 1.6951311 -0.8152335 -1.115814 -0.06027309 1.8447052 7.930508 1.7429495 3.3700523 -3.1574316 -0.40707016 2.2793899 -8.180907 0.1838752 -2.689871 -1.4500897 -6.662044 -4.7199316 2.7154355 -7.347744 0.53691363 0.6332715 1.596289 1.0511433 4.780312 4.542313 -3.7809424 -0.21316747 10.278586 9.466128 -0.92669135 5.4954267 5.268826 4.139413 0.08188507 -11.631398 -6.7807064 -6.1102633 7.2068777 8.253036 -7.829819 1.9656916 -0.88436455 8.858049 2.3938012 -0.69653744 -0.6460468 9.469097 -1.2931198 2.138193 -6.880461 4.0602894 -4.1804156 3.4749095 5.2385015	6-methoxytaxifolin is a pentahydroxyflavanone that is (+)-taxifolin substituted by a methoxy group at position 6. It has a role as a plant metabolite. It is a member of dihydroflavonols, a member of 3'-hydroxyflavanones, a pentahydroxyflavanone, a monomethoxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (+)-taxifolin.
11109085	-2.6641464 2.6162715 -2.0850828 -4.3291354 0.29511598 -5.737142 -3.290993 0.90166396 -0.6130183 -1.2497034 5.6459517 -5.3243947 -0.515671 2.2043877 1.8976537 0.16047136 2.10595 -1.2180053 -9.230631 3.938807 -5.1461983 -5.821835 -0.017464146 -4.6148396 0.071462736 0.3207998 1.228512 4.924487 -0.8444703 -4.016786 -1.1966021 -3.715958 4.898218 4.985723 0.047981996 5.503754 0.8750734 1.9784464 2.2099252 2.188484 -2.5156446 -0.7286966 -0.20341673 -4.98869 -2.5241575 -1.4939569 3.8976855 -2.5163357 -0.7650694 5.890951 3.9515655 1.4154909 4.043468 4.3529854 4.0084133 2.9691706 -2.7334297 0.08054035 -2.753897 -1.5602158 -0.31551751 -1.0145544 2.5226324 3.5563138 -3.7430677 2.6461923 3.6163836 3.2293355 -0.43573326 3.02577 2.5280406 3.8012493 -2.900914 -1.0916173 -3.1157146 -1.6044414 -2.8277295 2.9623451 5.402486 5.342154 -2.1384904 -3.9129903 -1.5406877 0.99018407 2.2406156 -2.1804657 -0.9666611 1.8519108 6.180378 0.12818943 -0.44309452 -2.3606071 -0.47927096 3.4195383 -0.076448396 2.1800764 -0.003618002 1.3951572 -5.7867565 0.24086463 3.5766215 -1.8640484 -6.419417 -3.592586 1.8356916 -0.96661854 -2.1120946 -0.37182453 0.52623224 1.9373173 -3.321379 -4.046938 -3.2651699 -0.96795595 2.0106525 -3.0650723 2.051839 2.9644005 0.38672587 4.5596533 2.3741927 -2.4674199 -3.7779453 -1.7835495 4.2541466 -3.55395 5.9162097 5.430518 -1.7530725 1.0592616 3.7261438 0.8988013 -7.9326887 5.747489 6.751168 2.121103 -1.5126894 -2.2022262 8.197047 2.6118352 -0.88642967 -1.7499866 -0.04943198 3.0120537 6.90085 -9.761286 -2.402263 3.172478 -5.9411654 -0.059754834 3.757016 -1.7406076 -7.531164 1.6553993 0.51668 0.55438167 7.3786135 1.0850853 0.83881086 -3.6970747 -4.433286 0.0006976011 -3.452063 -3.8817995 2.6816645 -5.5151286 10.573137 3.7114115 -4.300448 -1.3231534 -1.654839 2.7850657 5.460305 -1.2928836 0.83193356 -3.3662589 7.0890436 2.3503966 -5.5339003 -3.3899221 3.7201898 -0.7290792 -5.5907116 0.01991783 5.1345735 1.5123576 -5.1445675 2.9942439 0.6752701 1.5568664 7.044463 2.815667 1.5333489 -2.4600677 -3.48209 -0.5994796 2.5160162 -1.211955 -0.24251693 -2.352974 -0.3837044 -5.426556 2.4463723 2.5550015 -1.1209743 -0.7801242 0.6354337 0.1743226 3.3599374 1.2603232 -2.58934 4.129357 1.9846013 -0.40430608 3.7595854 1.1761277 -4.6373363 -0.21669987 0.038986906 0.06743615 2.4717724 -2.8601742 -5.0588675 1.2010826 -4.171475 0.15746325 2.0622618 -2.9813952 -1.0410199 -0.6288556 3.0278814 5.0286613 -1.2563734 -1.0945781 -0.6041099 2.024278 1.1638811 0.4456048 -2.4237313 2.3326747 1.2408097 -3.053992 -0.98072356 1.4085584 -0.009170726 -2.6241882 2.6233654 0.24297044 -4.2868953 0.34614027 2.8028758 4.282024 1.3157353 0.57366127 -4.4076576 -2.1387548 4.895479 -1.9356754 2.2574284 -2.9800372 0.91946334 -3.482117 -1.9835905 2.4152312 -4.227931 -0.26408434 0.76880825 1.752573 3.2619443 0.20467399 1.1921633 -2.2773452 1.7237607 7.7182474 7.9738693 -3.6736615 0.70745915 3.8524406 -2.159698 0.030836225 -7.854585 -2.2615957 -1.7748911 4.124261 4.8388453 -1.1280408 2.5787065 -0.1768525 3.7864852 -1.3195065 5.268298 0.38331103 3.6844602 -4.485904 1.5934024 -3.1018732 1.3581055 1.4661993 2.2568576 1.5906594	N-acetyldichloro-L-tyrosine is an L-tyrosine derivative in which an L-tyrosine core has two chloro substituents at each position ortho to the benzyl hydroxy group and an acetyl substituent on the nitrogen atom. It is a dichlorobenzene and a L-tyrosine derivative.
91858778	-3.003727 5.6471972 2.3282292 -0.8903277 -0.56442225 -18.241533 2.5014153 -0.43521035 10.0482855 3.8366535 -0.9742949 -4.352793 -7.813946 3.5541441 3.459619 -1.895849 4.3798723 -7.5291443 -18.806805 9.428181 -5.167654 -13.252347 -9.138755 -5.121956 -6.445404 2.0115561 2.805397 4.8380456 0.8935085 -4.8960457 1.4868027 -1.1829579 3.4587665 8.456076 13.464604 1.6280048 -4.241947 8.053664 3.176644 1.6103758 -9.292558 4.433318 -1.3808181 0.74479926 -3.0975819 0.15087672 -0.7316665 5.7229934 -2.1177237 17.465084 6.261847 -2.1848378 8.266132 2.18053 13.121236 0.85860616 -3.508389 8.561112 -2.6841426 -2.0510058 4.6467547 -6.2317085 1.6662022 4.569212 -6.9573464 1.1942936 4.6102233 4.1608553 -0.6653459 -5.6876836 1.7066952 4.434908 -9.908991 2.4707491 -0.5924767 -6.803301 -15.084223 8.782477 0.33771592 2.8534577 -8.520239 -7.652335 -5.0655365 3.5010498 5.34285 -3.0975153 6.344776 2.7860365 6.351758 -2.1268914 -1.3350083 -0.43421292 -1.1086571 4.998855 -1.9984989 -3.641398 7.4915395 2.1815362 -0.5297275 -3.8123696 8.010076 -1.5692023 -11.985432 -0.7293776 7.8611426 2.909795 -2.805123 0.8513883 0.9591425 4.1610603 -6.7278986 4.522 2.6768649 -1.6275754 11.44699 -8.850584 -2.6485255 6.043185 8.5855 7.4425244 7.2067585 2.4021676 -8.885301 -4.3831205 5.9925084 -15.19275 14.4638405 7.6419845 -11.18984 7.015898 0.20686205 4.6509476 -11.219603 14.096171 18.401102 3.401002 3.9212341 -2.6230428 15.40826 11.457055 -6.1379027 -0.8526873 3.2406678 4.345223 18.636566 -7.9892726 -6.9003706 13.355937 -10.260622 1.633523 7.0132003 2.6952937 -7.975773 3.2683387 1.0833117 4.259138 16.347227 7.3806257 16.514557 -4.3693547 -16.820127 0.88111377 -7.3862977 -0.77290475 4.3485904 -3.2489321 24.349743 7.268456 -10.472454 -0.74739695 6.7282515 9.4886675 7.6030126 -0.85440826 -2.633411 0.38745564 12.255944 11.885386 -3.5618203 -1.460721 -8.056817 1.1656296 -9.949238 0.36389172 1.1210598 -2.671968 1.590878 -6.785843 2.949153 -0.64341533 7.296296 4.4136558 3.3606582 5.326835 0.27555323 5.882002 3.1244245 1.6284735 1.8487918 1.1978714 -0.5021054 -1.3139763 4.5164633 11.869365 3.3125536 -0.39699543 -0.07296479 1.146807 0.63648224 6.769599 1.866563 -1.5637687 -5.785139 -2.5601406 -2.460409 7.1803994 -2.9509504 -0.80185264 4.5151386 -4.527306 -1.8699604 -0.462656 -2.4650705 8.507461 -3.827604 -8.052264 -7.6459155 3.6369302 2.7949872 4.161124 0.15076344 2.8870068 1.0577316 1.4831493 -1.8822278 1.8352288 8.107555 -0.807204 -11.337707 -5.1547766 -3.0156097 -0.9636185 -1.7765255 -1.3071413 6.170133 0.86707497 1.9927616 -5.267188 -3.155494 -2.4639456 4.1674004 2.9297218 -6.0720196 5.470103 5.101867 7.247185 1.2200464 -12.189226 -4.4111648 3.3953261 -5.7049737 -5.533949 1.735381 -0.42442855 0.62069374 -2.8694675 6.360116 4.707202 8.967527 -1.9324416 0.554752 0.76107585 2.0846274 2.2360094 12.312491 11.44955 -1.9998884 -5.4952817 5.3208694 5.6941614 -0.871007 -1.7739613 3.4358106 -0.0111016035 8.013853 -7.870234 -4.666727 -2.7815933 10.219425 3.1328645 6.0660195 -6.799311 14.612331 -2.031585 2.2520733 -13.932095 -1.9226553 -3.9512923 8.044449 3.4331758	HP_dp02_0004 is a heparin disaccharide that is N-acetyl-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcNAc It is a heparin disaccharide, an amino disaccharide and an oligosaccharide sulfate.
4106	2.8813264 8.574038 -3.645293 -2.628611 1.8647164 -5.979023 -11.749938 0.70215964 -6.0428333 3.591109 6.312954 -6.44868 -0.90303403 13.114328 3.6259348 0.59633434 6.4469438 2.2662764 -5.274638 6.8142815 -5.0044127 2.7732675 -5.391408 -8.161219 -0.33298594 0.8313606 -1.9427884 11.587919 -3.447065 -4.2128296 -0.119509384 -0.29618347 2.0492823 6.2437463 1.8667083 0.39068174 2.037707 2.2993846 -2.5551064 -3.3072004 -3.6385372 0.37841815 6.3653173 0.4113465 -1.1025131 -3.1380394 8.430894 -7.3937535 1.1131498 -1.2174976 4.5011897 -2.5958085 3.2382002 -0.73442256 -4.5193024 0.92700845 -3.2102182 -2.2995965 -5.7044697 -1.6642302 0.36802477 -1.195077 -3.6478837 6.8907647 -1.057171 -0.5029201 -4.3337264 0.5560705 -3.0006196 1.8609167 -1.4592283 3.0795503 -1.0381438 -1.9479575 0.09995907 -2.454739 -3.8334575 8.305855 8.287954 5.8457584 1.2537643 -3.0379653 0.5933321 4.493378 0.029568221 -3.9658132 1.5942627 -3.970913 10.645932 -5.6713114 -2.1014702 -6.1147714 -2.1928523 1.080181 -2.991078 4.7015243 -5.526234 0.6169064 -5.848406 1.3017426 -1.8801024 -7.446928 -4.940363 -0.5455234 3.738344 3.4492126 -0.5775279 -5.3030915 -1.3897983 6.145198 -1.8240843 -4.5006685 -4.3239803 -3.8956187 9.089692 -6.3502817 1.0404043 2.8848057 3.623479 5.919926 0.90815294 -1.3024307 -2.9535327 2.5269988 10.464745 -9.078923 8.877662 6.142192 0.89581877 3.7372441 3.1687899 -1.0797462 -11.257496 5.545219 6.561306 3.8203802 -0.27776805 -2.387172 -1.0058259 4.7142982 -3.0020216 1.1749588 3.844769 3.7360027 8.493247 -1.6239209 -4.1119676 5.0816593 -6.2684064 3.9749837 6.2315283 -5.925703 -8.068874 0.5696778 -3.8135917 -2.6742952 -0.182874 0.7780071 3.1662905 -7.5602074 -3.1755168 -0.8698399 -9.947407 -3.3243368 -0.6899384 -4.8722544 11.286559 6.3309755 -1.9817463 -3.858149 -3.5108795 -1.1682445 6.2140536 -0.8980975 3.340054 -2.8122725 1.9676183 3.0261042 -7.660068 3.062364 7.760341 0.8186283 -4.4400916 -2.7215116 5.6448293 -2.1609251 -5.7097836 3.2592583 -3.1592495 2.6770744 10.324837 -3.6610959 1.6942651 -3.407529 -5.7822194 -0.72451097 0.46993425 -2.1281812 0.9298705 1.7278131 8.750944 -8.213678 1.9050288 -0.49650237 3.640991 3.8836522 1.5564297 -4.1654873 3.1695008 3.002442 0.38804057 4.6711884 2.5792148 3.7931776 6.471304 3.434425 0.5956544 -0.69274426 -5.566532 -1.7925322 8.231771 -10.939673 -4.7425632 -8.077409 -7.3606334 -2.5972376 4.0789857 -6.0803137 0.7936067 -2.1517432 4.116819 5.6637383 4.250384 -1.9441496 0.033118118 2.5211546 -3.9805202 1.729329 0.3135582 -0.979537 0.58270633 -9.296294 -5.507399 -0.024612963 -5.461181 -1.9903989 4.691152 1.5031092 -5.04042 1.4806652 4.888792 9.354567 7.0396686 -2.2763186 -4.936018 1.1436732 6.548121 -4.9570584 -0.86199576 -9.092212 -1.5640779 -1.502749 -8.881908 1.9513676 -8.330726 -2.515815 -2.3746355 0.37740833 4.1025214 6.9965444 1.0464077 -3.7232144 1.1866195 11.364476 11.569452 -8.280663 1.1039914 3.3218982 -6.4235563 -5.3804364 -11.718276 -5.516137 -7.952421 7.0837526 2.737484 -2.923738 3.8770032 -0.9783018 4.148562 -0.5598964 1.6915171 0.70990723 9.260129 -3.5524504 2.4735255 -5.9948826 1.3213081 1.0831689 0.33092034 2.722872	Methiothepin is a dibenzothiepine that is 10,11-dihydrodibenzo[b,f]thiepine bearing additional methylthio and 4-methylpiperazin-1-yl substituents at positions 8 and 10 respectively. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has a role as an antipsychotic agent, a dopaminergic antagonist and a serotonergic antagonist. It is a N-alkylpiperazine, a dibenzothiepine, an aryl sulfide and a tertiary amino compound. It is a conjugate base of a methiothepin(2+).
92136139	-3.0225515 2.7533545 -5.444607 -1.1973382 0.32014927 -8.479977 -9.509295 -0.023526192 -2.8772814 5.578569 10.306437 -12.85416 0.74421525 12.47904 7.8488135 -1.5970063 3.9521248 -1.8947654 -16.522182 6.647831 -4.345732 -2.701804 2.6370745 -4.980712 -0.28609872 -1.6617754 -2.33848 8.523868 -5.1703205 -6.149045 -0.66718507 -0.019163335 2.843461 6.9090366 -1.6122675 5.967707 -2.320841 4.0583777 1.4901365 -1.6438991 -1.9481555 3.8357024 -1.7874022 -3.9978337 0.23457561 -4.595343 9.834407 -8.351943 -1.3290386 5.7026153 6.2764745 -1.0095141 4.5739393 4.681543 0.48233405 1.856168 -7.2798133 -3.4382665 -5.8407927 -2.8659625 1.385055 -2.0193741 -2.40895 0.93722415 -2.9978 -1.3472768 2.19989 3.9429555 -1.1022041 3.9772437 4.1955247 -2.0950472 -2.9898453 0.8491049 -3.313149 -3.5480344 -8.250575 7.7719345 12.143317 11.847599 2.0867615 -7.201103 -2.629499 3.3711665 -0.9767348 -1.3879158 -3.1454666 -0.6269741 10.023001 -2.3604395 -2.4522014 -4.1469383 -3.0033557 0.81294954 2.8379922 3.6042147 6.8315525 -2.7188082 -3.185833 1.9274116 -4.494439 -5.216173 -7.7299886 -0.3554259 4.769169 0.5727802 1.577202 -9.105544 3.93322 2.4293404 -10.017489 0.9047799 -4.7498174 -3.3767383 8.318027 -0.70160365 4.8084607 0.5222686 -1.0458584 6.71741 5.854209 -3.1646798 -4.8599887 -4.993724 8.779359 -6.0499697 7.321061 4.764847 -1.2340901 5.1879396 4.289341 -0.27619898 -6.4120126 2.9684525 4.717464 0.8202048 0.5049032 -5.6252217 2.949253 7.479701 -6.3719673 -2.661556 -2.6222615 0.01303646 12.972655 -5.2370844 -4.4945145 3.4464862 -6.2066855 0.5375252 9.318553 -5.8856034 -9.469096 -0.736381 -1.9015946 3.1323354 5.352475 0.39815795 1.394782 -4.94389 -2.738686 -1.3771851 -6.106661 0.60977405 10.391776 -4.7055216 8.970393 5.6774 -4.060352 -4.53888 3.9139764 1.1837934 7.5212603 -1.0547141 4.1178355 -0.5676899 8.478781 4.668087 -4.955981 -1.2412944 5.59329 3.133977 -4.303853 -5.1622987 4.546516 1.2491546 -7.33108 4.3076515 1.5106359 1.2819774 7.179906 -0.29375297 2.7778347 -0.09849581 -7.294746 -2.581048 2.051846 -2.6625834 -0.29735947 -3.9933052 -0.071971506 -11.31079 4.1819787 3.9528773 2.5749214 2.6391468 -0.89871347 -1.937067 8.652364 5.4211373 -6.5259643 9.312569 1.1921722 3.373036 4.4653 2.060498 -0.036486328 6.55618 -1.618305 -4.038671 1.1347163 -11.460846 -6.7185597 -0.8235335 -6.7306676 -2.3936458 9.897864 -3.8623073 2.9216578 -5.046059 4.3145247 13.949173 -0.4965061 -2.351572 -2.7838526 2.9000232 -2.6034045 0.06606436 0.7299887 -1.8144026 2.4801826 -7.3904066 -1.9965212 1.4552897 -2.3887317 -2.0312133 7.9618354 -2.0817358 -1.5436808 3.6850345 -2.2250974 6.673823 7.16104 -0.36000228 -6.7057796 1.0651746 0.5621042 -5.0489264 2.427044 -6.1768265 1.1404969 -5.5994353 -3.47454 5.2209544 -6.7296553 -1.0525239 -3.738025 4.241931 -2.0122375 6.9675455 1.1909056 -3.485725 1.535306 11.442894 10.836634 -7.115264 5.85834 5.788632 5.1597233 -0.91932756 -9.534223 -9.398115 -7.086806 7.754177 10.026368 -6.559408 9.352713 -0.4999904 5.001255 -1.0827899 3.133135 -0.8902432 8.744907 -4.353529 2.270241 -4.267076 -0.8301631 3.0216749 2.9116611 5.249504	5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonic acid. It is a conjugate base of a Sirius scarlet GG (acid form).
3241	-0.48467484 6.491449 -3.6305778 -0.8342129 0.09965995 -5.9009304 -8.431165 1.7643574 -3.226319 2.712378 3.407973 -4.8311386 0.0026710108 6.5714297 2.6677737 -0.10297358 3.0193985 1.9340811 -5.5091953 3.7641141 -3.7872524 1.0502299 -2.9051309 -4.928051 0.14694384 0.7361864 -2.1549797 6.895514 -1.3476003 -3.3010778 -0.50261396 -0.76841354 2.949463 2.9831555 0.07944749 2.6041079 2.2899506 1.14909 -0.45656317 -1.0203297 -2.572716 2.3017197 3.9517913 -1.9794517 -1.37957 -3.4351377 5.778939 -4.4033594 -0.46607676 -0.501156 4.238945 -1.3629107 2.8248718 1.0030493 -3.2306726 -0.33721197 -2.371589 -3.4582582 -4.5328155 -1.1417046 -0.102978654 0.7260581 -1.7834209 2.4606133 -0.7506239 0.86967415 -2.6355145 1.6501627 -3.3846724 3.0773678 -0.17737168 3.489277 -1.2081201 -1.6641028 0.48894182 -2.3463721 -3.8889923 5.5694532 7.382389 6.3774033 3.0845292 -2.6346169 1.8212138 2.7870443 -2.5179508 -2.159616 3.1607141 -3.4674158 7.9987187 -3.9854565 -1.2674171 -5.6227264 -1.4706292 0.32028627 -1.359197 2.8328485 -2.3386476 -0.5970174 -5.3491488 -0.313792 -2.0093527 -5.0504317 -5.0792346 -0.6779608 4.4901733 1.067328 0.1366398 -4.0786567 0.6579926 2.2937016 -1.1147281 -3.5841308 -2.5133882 -3.6044445 8.529443 -4.838317 3.222701 1.8020864 2.534664 4.997991 0.3874737 -0.8347799 -5.2928925 0.13555817 8.162385 -6.0262275 5.467305 4.471375 0.28153703 2.7491019 4.0517397 0.81641245 -7.2278476 1.6606085 7.6469207 3.2107444 -0.17490134 -3.0792408 0.30791375 4.972417 -1.830961 -0.42761588 1.8964107 3.75841 6.9952164 -3.289059 -2.966717 2.7228746 -5.6157503 2.4930766 7.8101473 -4.835364 -10.040955 0.15201706 -1.9715012 -0.96034324 3.2916431 -0.90984184 0.4470523 -6.928914 -0.88793635 -1.0545671 -6.4729977 -2.3195765 1.7803189 -3.4421484 9.415639 3.0184865 -1.5319681 -3.87486 -2.4807003 -4.166286 7.1433992 -1.1064306 3.7050366 -2.707876 0.85060936 1.5212317 -4.051772 2.6516182 5.8345056 0.12465668 -3.7095366 -3.359342 4.498311 -0.9527699 -4.6141214 2.3065786 -2.1829166 0.7258926 7.5056305 -3.1316473 -0.16657726 -2.1694317 -5.9813147 -0.6867341 2.3145127 -1.0697619 0.13063657 -0.19803017 4.7894216 -8.97004 1.980847 1.4036701 2.2347214 2.4125028 1.2802744 -3.552843 5.107628 2.7281902 -0.12029286 7.5988564 2.4039168 3.1336765 4.6560245 2.3580952 -0.61762094 1.278466 -3.1098936 -2.955432 4.935272 -11.385498 -4.2444406 -3.3181708 -6.8590007 -2.3593473 5.5798874 -4.6091914 0.75048745 -3.0015953 2.380828 7.3389354 3.5918615 -1.0021863 -1.218664 1.5716164 -1.9461298 1.016728 1.1259886 -1.3053622 -0.5339041 -8.305703 -5.7989807 1.6161746 -2.7721674 -3.474881 4.351263 0.95689464 -3.1293921 1.2474862 3.406296 7.3056736 3.89193 -0.7821257 -2.8227267 0.60020804 4.5770464 -5.8191266 -0.05100189 -5.908315 -2.174893 -1.6767056 -5.6622925 3.1696336 -8.257092 -2.6064456 -2.3167388 1.3027265 1.187648 5.026719 0.89973474 -0.86664355 0.99979126 8.218825 9.215787 -5.2771077 3.3120008 3.0923903 -3.4413033 -2.6920717 -7.1771502 -7.0606804 -4.6555514 4.871967 2.3382976 -4.9067073 2.7641659 -0.3908862 3.792666 -1.3027929 1.5024768 0.52563727 7.217726 -2.0046947 2.1875408 -4.9283576 1.9858714 -0.13271037 1.0233021 3.7884524	Epinastine is a benzazepine that is 6,11-dihydro-5H-dibenzo[b,e]azepine in which the azepine ring is fused to the e side of 4,5-dihydro-1H-imidazol-2-amine. It has a role as an anti-allergic agent, a histamine antagonist, an ophthalmology drug and a H1-receptor antagonist. It is a member of guanidines and a benzazepine.
5280531	9.208079 8.060204 1.1198139 -11.394273 -3.8423576 -5.1166973 -9.528737 5.615471 -9.440723 9.707958 17.711977 -11.94794 7.9226036 5.7451243 2.5073621 -8.53738 7.728359 4.2829657 -15.181553 0.88189137 -3.6182382 -8.237879 -3.0120354 -14.654696 -8.271394 5.6594605 5.5305266 20.990705 -7.292396 -11.315416 0.31109518 -2.2333522 -2.4766455 7.2301497 16.005222 7.076291 -0.6401378 11.079235 -0.77475244 5.963685 -0.92939293 -5.777413 5.0656 -7.3359118 -7.923468 2.2269988 -1.625278 -0.028429557 -1.2440046 3.8926282 12.362774 1.0960747 4.138171 7.422439 3.4138978 -3.216672 -1.3434062 0.8201583 0.6195208 -3.39679 2.7502048 -9.318918 -2.3662972 16.784105 2.4806292 2.908458 1.0324492 0.9020854 7.2444305 -7.0604367 4.1489053 -1.7262666 -12.710589 2.4894128 -3.1894307 -1.9687785 -6.8978004 12.529452 6.6985483 4.958863 -9.23781 -2.2977006 -0.65061826 12.907966 2.6986506 -1.7255061 -1.8115828 -2.83093 17.84287 -8.525055 3.0021913 4.7637234 7.939415 2.1784031 -0.17849937 2.0870104 2.766371 -0.3641839 1.2844428 6.1289296 7.869351 -4.916692 -8.4813595 -1.1286988 -8.159801 8.749518 -0.92756206 -3.8839602 3.9749997 10.291638 -6.2233987 8.094384 -13.299307 -7.5807014 2.675945 -4.948139 -4.109881 6.256901 8.141068 16.31362 13.568244 2.1865537 1.6117449 -1.0541627 8.394545 -22.262197 12.385331 10.884538 0.5808794 11.446049 10.107309 -6.796121 -12.605987 6.436521 11.224731 -1.2119769 3.8319247 2.7242928 20.757912 8.714245 -7.367354 1.5995661 -0.5722095 7.5463037 11.192229 -25.791744 -10.232384 12.859876 -9.6476345 -1.3049372 -3.8086448 -0.98160595 -13.097967 6.2966194 0.939505 -1.8850286 3.4957814 14.249268 19.214327 -6.346224 -13.219058 6.8816137 -6.009113 -10.106835 5.762261 2.5591168 6.790296 15.54067 -7.6329045 4.6974435 4.135453 15.386732 -2.9773571 5.2094536 -6.4689465 -1.0928676 13.252799 8.5819025 -11.558453 -9.4364395 2.659601 0.8051558 -11.427157 -0.34608966 6.924309 2.7973304 -9.191596 3.0619457 0.69881654 7.0209727 5.603896 16.111208 2.8319561 -4.354253 4.6356564 3.5699792 8.662767 1.0024198 7.8572645 5.4961824 -1.4212205 0.89502764 4.0723586 7.159465 -0.5871581 -6.302958 4.672582 -4.318298 4.0057716 0.19760843 -5.206595 2.2565095 7.4457865 -10.286657 5.5121603 -3.1187963 -3.0495493 -6.0411086 8.353691 -0.020890325 0.95060235 8.076944 -11.099592 4.2291045 -17.974539 4.2455816 -3.5935874 0.805678 -3.9580023 8.74669 0.08770047 4.9504237 -2.634004 -9.51163 1.8298357 -0.8107445 7.896612 -4.1689653 -6.49164 -7.569274 -4.215194 -1.8203686 0.37271845 -4.01631 -1.3046408 6.124329 1.5918002 1.532991 -6.587773 8.169129 5.3253074 1.5947756 -0.33043632 0.6236801 1.0600652 -3.2171164 9.201137 -6.751221 -5.50225 -7.991357 -1.5428902 -7.450754 -7.1863627 -4.6230054 -0.6060042 3.4746258 4.9306126 -3.4767709 9.251045 -3.1607687 -6.0682807 -6.205462 2.8265707 8.190606 -2.5129242 9.396621 -4.08653 1.9133204 7.1120334 -5.4403806 -14.806486 5.039351 -6.0550504 -1.557947 7.2418437 3.6715875 -1.0171752 -0.48999897 10.158478 10.750707 9.764992 4.832479 7.829397 3.302716 0.36264592 -10.748313 4.7521477 1.3721364 4.0742803 7.5667768	All-trans-retinyl palmitate is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of palmitic (hexadecanoic acid) with the hydroxy group of all-trans-retinol. It is a retinyl palmitate and an all-trans-retinyl ester. It derives from an all-trans-retinol.
6440900	-1.1918311 3.997967 -0.25645345 -1.3902475 -1.1745995 -3.084118 -3.346456 1.1638627 -0.025244564 2.9192061 2.602292 -3.1055126 0.26829523 5.5132895 2.1902807 -1.0086744 2.2218933 0.9485476 -5.853911 2.3122144 -0.8779612 -3.8949747 -3.5393848 -2.1833537 -1.8060939 0.9778625 -0.15074374 4.9720654 -0.64634365 -2.9808967 0.060714703 -2.3536394 0.87731683 1.9472796 3.1723638 2.611661 -0.3079411 2.3893194 -0.20467204 -0.27526885 -0.49670184 -1.2466551 1.7727076 -1.3326849 -0.36088675 -0.96438676 0.8052075 -0.01508742 0.10024388 2.0575223 2.2034128 -0.76891947 2.6281765 0.9466862 0.034093246 -0.073567085 -1.8527197 -0.67209995 -0.034338884 -1.489415 -0.54921514 -1.6732937 -1.4225003 1.5726721 0.4485439 0.16512549 1.0100642 0.8564842 -0.86885405 -0.41870338 1.2618191 -0.35062757 -0.45677823 0.27019265 -0.28478846 -1.6704621 -2.0482666 5.5013504 2.100196 1.9926643 0.10012743 -1.0461282 1.7954298 1.0714709 0.39562356 -0.48730332 1.8698906 -1.084959 5.620357 -2.139886 -0.35548276 -0.14296067 1.3616515 -1.4570767 -1.2751468 1.1009161 0.4097706 1.3815348 -1.6960979 -0.31325215 0.4616347 -2.3414972 -4.4247427 -1.1636102 1.1297314 1.370047 0.95382833 0.25534734 1.078304 0.6534314 -1.930046 -0.1660349 -1.5661901 -3.035538 2.565974 -0.9217129 -1.9759437 -0.5130605 1.566406 3.5605347 2.450264 0.6848099 -2.6639776 0.008570641 2.5169199 -4.499913 3.5147543 2.307467 -1.2809849 2.6201675 2.053251 0.26325005 -2.6948652 0.23884712 5.087474 2.597121 1.3508615 -0.40729594 4.1583357 3.4738564 -1.8771449 1.4791373 0.74146605 2.0948899 4.0291376 -3.4348145 -2.2032132 2.549232 -3.2631974 -0.06635172 2.3428135 -1.7072462 -6.749822 0.9144867 -0.3365475 -0.1473625 3.7947493 1.9858841 2.4441824 -1.7886539 -1.4688739 2.6671224 -1.1746011 -2.596292 2.1204052 -0.31228688 5.1936665 1.6992238 -2.1276171 -0.29579705 0.42967406 1.6315761 1.9702291 -1.5891453 -0.90141445 -0.89884233 2.471364 1.3091247 -1.1034831 1.5219939 -0.89293617 -0.42857546 -5.175937 -2.3687067 0.47736713 -1.0728897 -2.4303734 2.0654864 0.6247813 -0.27612862 2.879234 2.2863257 0.28629053 0.83497787 -0.7678448 0.91526574 2.7260146 -1.0008432 0.6536039 0.68111444 0.15352577 -3.377995 0.86310065 2.8576307 0.8673885 -0.111068696 0.060968455 -3.040482 2.083293 0.54166585 0.6635047 2.9934196 2.1004972 -2.6321874 0.77485734 -1.0446122 -0.61233354 0.9036046 0.5920193 -1.1849498 1.0680566 -1.886538 -1.2363864 1.6894256 -2.8316665 -1.9895378 1.1942304 -0.9808163 1.1523508 -1.4769986 1.3864678 1.3195854 3.1624188 -1.6301513 0.09700733 -1.2122825 0.3534338 -0.3321234 -2.1399477 -2.5751195 -2.037869 -2.8862054 -3.0439012 -0.4077956 1.4456426 -0.568183 0.72879195 0.21435864 -1.5304172 0.055369094 2.406214 2.4857514 0.0010007629 0.98223585 0.47084153 -2.0679116 2.3226812 -2.0884557 -1.8198559 -2.055546 -0.7161928 -3.3349211 -0.95164466 0.35727412 -1.4450775 -0.26290268 2.4906313 0.36219996 0.7811985 0.24118224 0.019202352 0.11884448 -0.6696066 3.118657 3.1544106 1.9364002 0.77499086 1.8879089 1.3999809 -1.3192381 -4.765865 -0.62941337 -1.4296474 1.761462 3.3892367 -1.8800212 -1.5750751 1.1175382 3.2772338 2.4177015 -0.49927154 1.4171199 3.8842013 0.42536885 2.1461928 -2.4303098 2.670474 -0.4326664 1.5226002 2.6323206	(E)-ascladiol is a butenolide that is furan-2(5H)-one which is substituted by a hydroxymethyl group at position 4 and a 2-hydroxyethylidene group at position 5 (the 5E isomer). A direct precursor of patulin in cell-free preparations of Penicillium urticae patulin-minus mutants J1 and S11, but not S15. It has a role as a mycotoxin. It is a butenolide and a primary allylic alcohol.
11645581	2.7494702 4.4319134 0.7949733 -6.127062 0.056252033 -4.5703464 -2.6562045 5.842916 -4.4592347 4.1736937 5.9132767 -7.5297203 2.1633723 -2.722999 -1.0590472 -4.9393597 -0.5999623 3.546109 -8.217752 -0.076073125 -5.1430426 -4.55091 -0.7087697 -11.127585 -3.3790843 4.99252 0.52723116 7.5159726 -5.620589 -5.927556 -1.3999 -4.5064564 0.85835516 5.6582265 5.398166 5.5883017 -3.7461143 11.589209 -0.65597945 6.9418583 -2.5474405 -7.274605 0.028408721 -1.7545455 -8.708494 1.5923703 -0.55067015 1.743034 -2.5353212 4.1502423 6.9545264 1.7944062 5.594852 6.944028 3.8880935 -5.219089 1.1975367 -1.9777462 -0.30946267 -2.4592524 0.29156703 -8.539885 0.90635157 9.492887 3.66524 1.7774026 1.08236 -0.59923106 4.0437975 -1.668705 1.0181403 -1.3342537 -4.059417 4.26691 -2.4549332 -1.6236287 -1.109798 4.327738 3.311405 -0.036184803 -5.618161 -3.7025661 -0.79264873 5.882675 2.4465735 -1.815756 0.8276938 2.8644292 8.759362 -3.3949802 1.7141266 5.95738 4.9909697 -0.018579245 -0.13697708 -0.47236192 3.0444634 -2.0879872 3.2396097 5.0219865 3.479168 3.4705377 -4.785741 -1.7617216 -7.7024913 4.397426 1.2508434 -0.049018733 4.063807 6.3307137 -5.182077 4.560056 -6.7919717 -1.0543709 -0.50164497 -0.7546421 -2.645994 2.8665 4.582652 8.752206 9.480052 2.3039896 -4.9355636 -2.4662204 3.319916 -11.161881 6.2802505 8.937875 0.2363055 4.678034 7.835373 -7.258246 -4.4854636 3.930584 5.082931 -1.3820835 4.292556 0.5230006 13.315506 0.4888854 -4.1234603 1.4342725 -0.037628904 5.55302 9.750411 -13.001917 -4.633701 10.067711 -6.7266927 1.5711747 1.7005908 -1.1370708 -6.992259 1.6220003 -2.629036 2.867662 5.979094 8.741314 11.668045 -0.4855159 -10.564852 2.5226996 -5.0973287 -5.272107 5.7773175 -1.408882 6.045752 8.984187 -5.746325 4.442261 4.344472 7.2625813 -0.017565995 0.32301548 -0.93771297 -0.4939034 13.46267 5.4189496 -9.506109 -9.035873 1.7086931 0.39017504 -5.6484013 0.7851064 6.4051228 4.8670025 -4.1536355 1.4804188 3.8060718 7.0054235 3.3607984 11.845184 -2.0142555 -1.6074477 -2.9892514 1.3209333 2.9447923 5.096574 4.0689154 1.1173934 -7.236267 -1.2975702 4.078035 4.628611 0.11925341 -6.580637 1.8179061 -0.51927334 1.2250228 2.3373253 -4.521325 1.6266279 3.9377234 -7.123531 3.1985765 -3.2696967 -5.649807 -2.4106636 7.021544 -2.3163707 -2.0374923 5.4281297 -5.863735 4.132201 -14.48724 1.9322379 -1.1464667 -0.4708494 -4.498769 3.9288232 0.16138172 2.56327 -4.084266 -3.12535 1.4066184 1.2783403 7.247486 0.7727166 -2.743183 0.40093637 -0.092730746 -3.3517888 0.7300322 -0.9615623 1.9094002 1.3280258 3.986855 -1.2108477 -5.1894836 6.464232 5.170107 0.3133173 0.3235881 0.97214746 -0.35950547 -3.267071 6.8205733 -7.0565267 -4.9123034 -6.1157537 2.088117 -6.0687776 -1.0057014 -2.5119557 2.96534 0.24660888 1.5473928 -4.5391173 6.980371 -1.9603524 -4.2748594 -2.0125408 4.3455462 4.4996514 2.0065691 7.430293 -1.6109726 -2.7255979 4.906124 -3.9311788 -6.729759 0.45602465 -2.8556602 -2.3340662 7.710665 1.9255553 0.84034437 -1.0959526 5.990061 5.0852222 9.8173485 2.319552 5.0507255 -1.1458172 4.2599087 -5.3921323 4.625103 0.03310243 4.846427 4.4181137	(9E)-9-nitrooctadecenoic acid is a nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 9. It has a role as a human metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a nitro fatty acid. It derives from an elaidic acid.
5222465	0.9668776 0.78604186 0.9051655 -1.3380823 -1.0878559 -1.3123537 -0.7283213 0.8835217 -1.5028745 1.2546918 2.128368 -1.52742 0.40679967 -0.6534036 -0.826967 -2.2080424 0.075024776 -0.15476087 -1.997129 0.23278716 -2.2443645 -1.8226373 -0.36003387 -1.8650615 -0.3449039 0.81390756 0.5313646 1.2403455 -0.72078514 -2.7733746 -1.241693 -2.561427 0.07789044 2.0211644 1.3126367 0.95452815 0.0062523335 2.0417318 0.23798154 3.2912724 -1.2648208 -1.2792373 0.37363505 -0.5074543 -1.7505584 1.1933601 0.19654633 0.106684774 -0.5717059 0.53760767 2.3212516 0.36265478 1.5296694 2.3450677 0.9410277 0.12608832 1.2584839 -1.2328014 -0.7960607 -0.29144472 0.5937013 -1.5873505 0.47395754 1.3893608 0.27497822 0.445537 0.80405885 -0.7433967 1.0672204 -0.6457577 0.8445823 0.54218805 -2.5468502 -0.66464674 -1.5281602 -0.5373126 -0.6850081 0.09429749 -0.013800707 0.092452705 -0.574461 -1.9005044 -0.85087085 1.1340878 0.30714518 -0.5398219 -0.52400607 1.7912366 0.62815744 -0.06385055 -0.01003027 1.3411881 -0.36787304 0.39103496 -0.5491241 1.1912545 1.1585639 0.04000514 0.713875 -0.30947196 0.9750126 -0.4702807 -1.1470432 -0.76952064 -2.1864865 0.5043576 -0.12708457 -0.57425714 0.1556074 1.4910083 -1.3500699 0.087599345 -1.622695 -0.57691646 0.121857926 0.5384846 0.75500214 -0.061757118 0.83104783 0.90063965 2.6971407 -0.9038684 -0.7360848 -0.9254379 -0.15796748 -1.7688107 1.5962089 1.8259476 0.4601796 0.8936697 1.8324403 -0.7909322 -1.6355555 0.58028835 1.2494918 0.43061468 0.9707491 -0.20168634 3.5996356 0.49933416 -0.82293546 -0.0018952042 -0.33109805 1.7409686 2.400011 -2.4184787 -0.5897964 1.4742014 -0.031772997 0.73460823 -0.20679262 0.23792395 -3.0262403 -0.24502115 -0.14778832 -0.26942876 2.134659 1.0292653 2.0598292 -0.27940312 -3.1982675 0.873842 -0.87060696 -1.6952485 1.2320831 -2.0923352 1.6734697 1.5441328 -1.990482 1.4896954 1.0190357 1.714609 0.011396892 0.90443337 0.13369995 0.025967896 2.3108957 1.7792106 -0.36849195 -2.4541008 1.393037 0.13832036 -1.3802693 1.0355524 1.0534049 -0.10590465 -1.5034536 0.9965115 0.5380503 1.4656951 1.313595 3.1293387 -0.00072187185 0.28733486 -1.4676503 0.34561813 1.4427944 1.1449463 0.28383797 -0.47685295 -1.6205127 -0.36107942 0.94080424 2.5199077 -0.9435582 -0.57785 0.71531326 0.6530429 0.76953286 1.4713886 -1.3403107 0.03640079 0.4619285 -1.0051236 1.8330096 -0.7481374 -1.8719453 -1.5089834 0.943515 0.41697046 -0.13615605 0.53284246 -1.581469 1.9383192 -3.1050858 -0.26757535 0.16563424 0.25689453 -1.4160764 -0.30975217 0.278104 0.44255227 -1.269109 -0.8565465 1.0257165 0.2273404 2.16613 -0.7486623 -0.5059983 0.046724215 1.1284227 -0.049490303 -0.33337465 -0.2452285 1.2871416 -0.7491924 0.7800376 1.0732692 -1.3061233 0.41860062 2.018379 0.60419726 -0.63671976 0.6927957 0.16277108 -0.40852103 1.7392777 -0.643492 -0.35687375 -1.325583 1.5833299 -1.2171762 0.067906454 -0.6184164 0.43088043 1.049639 -0.044814706 -0.7707944 2.1224205 -0.5383089 -0.15759629 -0.16780998 2.8722422 2.4271305 0.8031209 0.7432388 1.1427574 0.08245987 -0.39561588 -0.46319443 -1.1983707 -0.051258743 -0.7477736 -0.82363963 2.4360569 0.2862402 0.57275486 -1.0602736 1.057671 0.45620936 4.2527127 0.8328789 2.167495 -1.3207673 -0.07892364 -2.310899 -0.4939357 0.51821864 2.3349452 0.730745	Sodium butyrate is an organic sodium salt resulting from the replacement of the proton from the carboxy group of butyric acid by a sodium ion. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It contains a butyrate.
46888372	0.07517947 5.3759065 -2.2729573 -0.4110369 -1.8321594 -10.451485 -7.8863482 0.5305265 3.0833282 6.4183917 3.1441302 -5.4768896 -1.6504195 13.545852 7.9706683 1.5658177 6.561277 -1.1042272 -13.498708 7.6514177 -5.5658903 -11.318803 -4.461522 -3.6029913 -2.8333535 2.0200691 0.011481911 9.149308 -0.019677453 -4.9359236 1.5246459 -2.0468462 2.9515405 7.114752 7.388028 1.4485981 0.3751643 5.040667 -1.6821021 -2.1189601 -5.1508985 3.8684254 6.122612 -4.6427836 2.4245844 -5.571682 5.1057916 -3.3460286 0.18737559 9.342125 8.816719 -3.334889 8.96889 -0.19673878 3.218477 3.6339495 -4.0769205 0.7196763 -2.8423924 -0.87930655 3.8051505 -4.995036 -3.458686 5.9320536 -2.4291952 -3.0195205 1.6806518 5.281605 -1.4973161 -0.68032837 1.0715015 2.1911547 -4.600711 0.82842034 1.0936027 -5.527863 -5.9281654 10.358261 5.585655 6.6601477 -2.082215 -4.555844 1.7319682 2.683014 3.5363965 -5.485531 2.9412131 -4.9543157 10.609044 -4.0805945 -0.3506905 -2.6127095 -0.26545835 0.99787223 0.92279357 1.9698262 1.7367353 1.7756915 -3.839046 -3.405759 0.6921985 -7.3517013 -9.131038 -0.79590046 8.14066 2.1751175 -1.0101984 -5.238741 -0.3878941 0.6505791 -5.723409 -1.4125372 -0.42208332 -0.7812886 9.797347 -5.5316873 1.018319 0.67386156 6.0619483 5.324192 5.7878723 -0.5749662 -5.5822067 -2.4185956 8.104434 -11.503483 9.78815 4.306027 -7.6735992 6.4172654 3.948443 4.3306227 -10.323368 3.022537 14.388966 5.7521677 1.2322129 -0.6146984 4.557698 10.313278 -3.4346387 -0.7102808 -0.8706049 3.145919 10.061516 -5.506251 -3.87946 3.600416 -8.06828 2.6147423 7.3544226 -3.5359766 -13.252095 3.5026298 -2.0213351 1.3675168 10.68933 2.8922968 4.5130644 -7.0699368 -7.034348 0.8294457 -4.146159 -2.3825002 5.165831 -3.0951471 12.726632 5.7355494 -7.7808475 -4.5645647 1.9509901 5.5557942 5.6725464 -0.47449753 1.4055278 -1.3811302 1.965054 4.5306807 -2.0142221 4.3938265 -0.09360992 1.6300988 -8.850226 -4.045133 4.011003 -4.9768515 -5.5633793 1.6304704 0.25693598 1.03975 5.0693808 1.7241817 1.3178282 1.9169637 -3.3389242 0.5892235 4.808179 -1.3625914 0.43408138 2.405182 3.6063185 -7.851852 4.094038 6.9026046 0.5701846 2.1162486 -0.73953795 -3.1171255 3.7027059 4.401112 0.52395284 4.9694567 -1.3103927 -3.024384 0.6802928 2.3776913 -1.3233681 2.0250604 -0.5417275 -7.0331144 3.8863742 -8.632578 -3.1657197 1.4158909 -3.2364194 -6.727322 -0.3504644 -1.3435999 3.3720512 -2.2563932 4.091525 5.983237 5.6879454 -2.9857485 -2.0104206 0.60673046 2.7783747 0.28737238 -2.1412811 -6.6976986 -3.9763637 -5.6682467 -5.9024615 0.9730613 0.77330005 -1.266735 1.783494 -0.64250875 -4.3006454 -5.265299 3.1776462 6.3802366 0.6331533 4.5100985 1.8850604 3.224848 4.9771647 -8.023451 -0.5232801 -1.4524527 -6.378843 -2.5742817 -5.8249173 0.8901372 -7.64461 -2.1259236 2.5923984 -1.6631107 2.9144254 4.6138687 2.8111088 -1.7241368 -2.2014601 5.9966526 8.694233 -1.4777706 3.1543899 1.9863682 2.450985 -0.10760628 -8.351945 -4.800926 -2.451143 6.0397434 6.7821493 -7.36262 -2.8612204 -1.1337314 6.808588 2.935463 -1.2871952 -1.4573714 12.482033 -1.328181 0.2091802 -10.065148 3.8619087 -4.962547 0.9820188 6.6735535	Zeaenol is a macrolide that is a 14-memebered macrocycle fused to a 3-methoxyphenol ring. Isolated from Fungi and Cochliobolus lunatus, it exhibits antibacterial and inhibitory activity against NF-kappaB. It has a role as a metabolite, an antibacterial agent and a NF-kappaB inhibitor. It is a macrolide, a member of phenols, a secondary alcohol and an aromatic ether.
19950	2.2314835 5.025872 -4.916103 -6.0661564 3.60197 -2.6728976 -9.0169 6.7291994 -11.724213 11.937085 9.367875 -13.170575 5.9917674 -7.2743573 -1.5899248 -7.226592 3.1358795 4.127842 -16.579811 2.269471 -5.135874 -0.61759293 -5.275817 -17.125916 -3.5747235 8.29005 1.8584372 8.787203 -11.741142 -13.125938 -2.4361281 -1.4074756 -2.6971278 11.750515 4.6913137 3.4494677 -7.8562193 17.37002 0.96404904 8.071427 -5.940537 -8.570982 -2.739068 1.9002172 -13.916103 -2.4828494 0.06401983 -2.6437697 -8.324292 4.0938096 9.320164 4.0790772 5.4586306 8.541948 6.1378407 -6.0030093 0.32582134 -0.43003687 -0.55583686 -4.6678233 1.0633098 -7.960704 3.4177046 12.926975 3.2683225 2.808774 2.0403404 -2.0777264 1.7174815 2.529439 3.1191375 -0.33156067 -9.143452 8.290787 -4.768915 -2.0253906 -2.9286551 0.5499945 6.7024174 8.767013 -8.337583 -6.9494367 -5.7782593 16.200632 -1.4225165 -2.8252409 3.992218 6.350318 16.022192 -4.628564 1.8015981 7.5300655 -0.80687654 3.9206934 -2.014817 -1.8424613 4.372832 -8.19312 4.8286266 11.980467 4.0168033 8.018984 -7.515121 0.66822064 -5.7950034 4.9601717 4.150357 -2.816935 0.4099061 15.346113 -12.310738 8.503192 -9.948707 -2.0612764 1.5687475 -1.6533163 -1.787252 3.5069077 0.8117741 12.390656 9.907481 -1.5412621 -7.687542 -3.947471 6.1815853 -12.943244 11.4470825 11.946117 6.0259404 12.298339 15.236152 -11.362678 -3.1485074 7.747154 3.6065419 -9.197925 4.298144 -0.6769999 14.085919 -0.5770824 -7.043669 -0.2928458 7.9262247 5.6821833 13.241582 -13.568722 -9.223395 14.664802 -13.501837 -0.8173405 5.030643 -2.895756 1.691492 2.4007406 -2.9679244 1.0365411 5.500513 11.661467 14.48187 1.2129697 -10.888658 0.827931 -10.489212 -4.320135 10.357678 -2.931237 9.189424 9.976144 -6.108338 3.02649 0.9823111 6.239406 1.1472555 -0.8045543 1.2640566 -3.901782 17.948433 6.2596087 -19.538322 -16.398916 5.597659 4.185652 -3.5299616 0.8947269 9.382613 10.009966 -3.9241798 0.54590946 5.763051 9.115535 12.694036 12.571749 -1.8844728 -1.5043292 -6.153915 2.590247 1.7173334 8.081115 8.691913 -1.8931584 -9.163474 -8.76713 4.248188 5.9936094 1.7552756 -8.357025 1.6317524 2.299243 3.3402584 3.0113382 -7.4547844 6.172734 9.878648 -8.775617 6.3565035 2.8635187 -10.498071 0.4872481 8.021058 -0.7226349 -2.224216 3.198123 -5.34933 2.8519497 -19.326513 3.8761392 -1.1284858 -3.5836575 -7.592553 8.343719 -4.3540196 3.864884 -9.793921 -4.8438783 0.31547695 8.387463 6.828331 0.35573092 -1.2191522 0.68630636 4.5889907 -6.8430743 2.8528423 -2.4000473 -1.8005769 -0.38780156 10.3930435 -4.626643 -3.9897473 12.7747135 8.628129 -0.5567787 2.8132112 4.811225 -3.0645185 0.33775017 8.040934 -12.197626 -4.395878 -7.2719235 5.302016 -7.664529 -4.3399053 -6.1821623 4.3420978 -2.3087056 1.8774283 0.38522345 9.674899 -3.9626594 -8.823762 -2.293437 5.4478316 9.338819 5.6801205 2.6713328 -5.7008996 1.2796843 7.457384 -4.0078206 -9.262125 -8.57143 -6.973663 -4.5463505 13.402838 3.4247913 4.433504 -0.15425664 5.5002775 4.5233693 11.395764 0.12305719 9.0546055 2.4139452 6.0404873 -8.651033 7.439616 5.456125 8.323383 5.854415	1,3,5-tris(6-isocyanatohexyl)biuret is a derivative of biuret having three 6-isocyanatohexyl groups at the 1-, 3- and 5-positions. It derives from a biuret.
443994	-1.381138 2.1773977 -0.5493391 -3.2506304 -1.487864 -4.4518046 0.4940483 2.4767587 -1.7837778 2.09376 2.6777613 -3.354194 0.56330425 -0.6936638 -0.30674735 -2.286731 1.0165491 0.18915132 -4.7077475 1.5398985 -2.4589536 -3.555737 -2.0304158 -3.8107383 -2.0686917 0.91908884 2.450246 3.5508828 -1.6638393 -3.9802313 -0.21915333 -2.1987784 0.68116957 3.691348 3.4852927 4.2735596 -0.45818517 3.2571146 0.5956361 4.0492606 -0.2707634 -0.8205377 -0.56821126 -0.7465485 -4.5945587 1.4196618 0.21296208 1.6125551 -1.6587142 3.785453 3.3316 0.8019853 1.987644 2.4559264 3.5532496 -0.75996166 0.06628987 0.807074 0.1143193 -1.1214489 0.32611376 -2.3231738 2.4881773 3.4934545 -3.086857 3.1683724 2.555764 0.96525264 1.9725294 -1.0780783 1.701071 2.065129 -3.9580266 1.0038779 -2.1487625 -0.20601907 -3.2203577 0.74560297 0.9599614 2.375297 -5.036187 -2.5580254 -0.63264376 3.2035518 2.1419096 -2.4390945 -0.16789648 1.4407741 3.0725496 -0.3469779 -0.14230332 1.6784639 1.296841 2.4596443 -0.818859 -0.09389593 1.182056 -1.1804606 -0.85515445 -0.024837136 1.9697605 1.0215747 -3.171453 -2.5994503 -1.6254784 -0.44747198 -2.4085665 0.16006038 0.8065491 3.0611997 -3.6782458 -1.1365614 -4.2897406 0.022067174 0.03958697 -1.6408408 0.4206998 3.5695462 1.793601 4.490248 2.3754542 1.2670426 -1.0028644 -1.2092397 1.9230642 -5.040155 5.806932 5.751756 -2.1265872 1.8386984 4.524309 0.7541989 -4.3193984 3.63348 3.3170698 -1.1391655 -0.30353835 -0.38001937 8.509521 1.2111468 -1.3041649 -0.8235073 0.6505094 4.110795 4.9401097 -6.5024643 -1.5381021 3.4789057 -3.8595042 -0.29944074 0.45252913 -0.69804674 -4.4863763 1.5531716 0.5384573 0.021146048 4.1846237 1.995188 5.6498547 -1.2752092 -6.3834004 1.9373417 -1.680232 -3.2246537 1.5612473 -2.5063581 4.172818 3.5858312 -3.8483388 0.86559993 0.67246616 3.977004 1.0571332 0.9789825 -0.9174531 -1.7225903 7.1475344 5.0228686 -4.806921 -5.8341575 2.1031213 -1.2449509 -3.3786843 2.2384515 2.6694694 1.7986985 -2.1746824 0.42583477 2.1871579 2.0688584 3.338789 4.585698 1.7247332 -1.9509329 -0.58223283 1.2595229 2.2994676 1.9502263 1.6959503 0.048639335 -3.7407362 -0.9536923 1.3004948 2.6622555 -0.38187528 -1.2393924 2.3738794 1.4040325 2.1900277 1.7859983 -0.28138983 0.74603206 1.115422 -2.909422 1.7888883 -0.1679614 -2.7320178 -1.1198303 3.362722 -0.43868536 -0.9162253 3.812274 -3.5260124 2.6527016 -5.061059 1.3779107 -2.1243045 2.0655105 -3.4126625 3.0127077 -0.21404509 0.6436657 -3.528129 -1.417828 1.3443265 0.88780355 2.3553407 -1.2193353 -2.504168 -0.73469853 0.35007447 0.6935823 0.090465665 -1.3120984 0.78261787 -1.1258056 -0.60064155 -0.2881647 -2.8213964 2.4094183 3.9071102 1.137404 0.14040074 2.881095 -0.7733145 -1.2919376 4.1637974 -2.4661243 0.24881151 -0.16509931 0.5656176 -3.6457267 -1.1374336 -1.3924055 -0.022562772 0.95797193 2.5020587 0.8407848 3.9137206 -2.1544633 -1.796961 -0.64663166 1.3154187 2.9398136 2.417315 1.5361875 -0.80526847 0.031460635 0.7007716 -0.8412867 -4.7019525 1.2759002 0.101817146 0.6155405 3.9960194 -0.5930577 0.35362005 -0.1480456 3.3432972 1.7217865 4.9527297 -1.4749199 3.153702 -1.7848037 -1.103318 -3.0487924 0.51433873 -0.2800149 3.3088357 1.2972225	N-acetyl-L-2-aminoadipic acid semialdehyde is an N-acetyl-L-amino acid, where the amino acid is L-2-aminoadipic acid (6-oxo-L-norleucine). It is a conjugate acid of a N-acetyl-L-2-aminoadipate semialdehyde.
90657405	9.371401 21.454288 7.2137966 -11.968701 8.604969 -26.345276 -5.250517 19.597275 1.6556138 14.823704 19.148294 -19.333357 -2.1859767 4.739093 4.1074834 -12.962581 2.619993 2.3784325 -35.347378 11.017992 -25.353539 -20.662615 -17.413145 -24.430157 -17.81269 12.376801 4.636679 21.272633 -11.792305 -17.867695 -0.12397005 -5.803428 0.88764864 18.702272 22.153397 11.764143 0.10811066 27.558254 -2.5796776 10.046494 -15.723994 -6.456527 -4.163402 -8.746583 -23.239931 0.934655 6.1475005 1.813281 -3.9861174 12.087448 26.227701 1.7155681 16.829994 13.156757 21.208979 -10.516919 5.165536 -2.722033 -8.6150465 -13.71415 4.749701 -19.396402 10.54502 20.539143 2.0883665 -0.52533543 7.2140784 0.10173017 6.4082623 0.86029994 0.011259645 5.7017164 -21.72386 11.6351 -3.6901765 2.949879 -17.839176 10.529846 6.705782 6.619956 -13.572262 -12.088769 -0.8570669 11.381928 4.3085284 -3.768589 15.752962 10.718334 23.330961 -11.168521 -2.4469771 3.8340213 8.953552 1.7631612 -6.94619 0.37531474 15.06042 -2.0763245 8.971046 8.735483 13.389256 12.059215 -13.528555 -2.409644 -8.266933 0.1578432 1.4016081 0.11657469 9.640391 27.22691 -21.49436 -1.0171402 -16.750267 -2.9996881 16.57837 -0.7901681 -3.4523585 2.632234 17.91191 18.252176 26.300045 0.005595587 -29.9524 -1.3077524 13.053342 -30.91195 31.927067 22.57175 -1.4311246 23.18069 20.48072 -4.769974 -19.438015 20.636639 27.702068 -0.68058985 10.723277 1.7564576 34.257904 13.00459 -5.790057 -5.8485646 3.765883 19.549726 33.491035 -31.020468 -6.9099298 32.34169 -26.134296 3.9880018 16.841055 1.3822818 -26.15792 3.451104 -9.098705 7.265029 21.763767 26.749971 30.532236 -9.935672 -18.694826 3.9893432 -23.56422 -15.838405 14.171614 -11.0425825 30.217276 16.799994 -20.615984 3.9738874 9.254111 18.341183 9.883343 -6.842808 -0.35405773 -7.226499 31.643255 13.201932 -7.547081 -15.932157 2.551757 0.38047814 -10.190957 -2.3642962 16.02513 3.5292711 -4.6227994 -2.158872 8.170593 6.2673845 15.684265 21.373253 -0.8636815 -2.763168 -8.296062 5.4113 2.6017594 1.0886357 0.3562407 -0.8744937 -13.717003 -11.745634 13.068603 19.414665 4.38512 -1.7363272 3.2690022 -2.7291026 13.464471 13.952425 0.04942897 1.9042252 3.47831 -2.1490452 -1.7300512 9.802844 -9.4257145 6.0556717 18.27423 -3.3769763 -4.786214 -4.3513527 -11.21809 9.993489 -28.714527 -9.395963 -7.267861 0.18081833 -3.7847672 3.544721 -1.9795567 14.489249 -9.206865 -9.771813 3.1191778 1.6243474 25.648201 -4.2804937 -4.4027634 -3.4403944 7.16359 -2.4457726 1.4958351 -9.193575 16.372868 1.7895947 4.5871687 -7.9581156 -6.352553 3.5743718 17.723349 7.241819 5.1281047 1.9959337 -2.5063992 6.0775466 8.930928 -23.823622 -9.244757 -6.3777223 0.3112185 -11.792608 -2.316221 -6.7008567 11.135876 -3.6189435 5.6118083 -1.270696 15.28497 -8.175152 -3.0888374 3.2941184 14.199988 0.8721214 23.04997 11.605808 -3.519975 -16.627386 5.5857334 0.35270524 -1.1611104 -8.311373 -10.828417 -1.0057878 19.54691 -5.868926 0.7120228 -7.72612 11.3726 -1.8723233 21.807865 2.6626909 18.506765 -7.164064 5.9724593 -23.022495 0.38520396 8.777799 8.73147 11.519509	(3S)-3-hydroxyoctadecanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxyoctadecanoyl-CoA.
15043485	-2.891975 8.616206 -7.94694 1.5484833 -2.0778816 -8.920057 -11.04482 1.8719654 1.5528342 9.78851 0.85372496 -5.284439 1.2944909 19.8356 7.936585 -0.57590866 9.285315 1.472038 -17.942884 8.287736 -7.6287017 -15.078752 -5.321931 -3.3736103 -2.9344325 1.9051534 -1.5578521 12.155926 -1.1383624 -9.69996 -2.3864443 -4.9289184 2.7811503 7.9311132 8.711686 3.8492208 0.08102501 6.518702 -7.173142 -1.0322088 -1.28571 5.6409116 10.556837 -8.135282 -2.8818336 -9.722392 5.527076 0.25324172 -0.27785242 9.818585 11.788673 -5.697136 11.2104225 2.168273 1.5529757 -0.4536996 -4.343965 -4.2767143 -5.1303363 -0.05804965 4.859038 -1.4064224 -4.5734 7.026046 -4.059414 -0.3823488 -0.02113548 11.140531 0.10807568 -3.515979 -3.5773406 7.5758977 -8.525313 -3.8673935 2.5311782 -5.999974 -6.548794 11.020642 8.3912 12.657526 2.137871 -2.9587862 6.605815 6.9698224 -1.7941104 -3.3811266 9.566094 -7.2029905 12.431216 -6.243947 -1.0019417 -0.11673862 0.9179697 1.1426649 -2.9611144 5.987491 0.47638512 5.2244935 -10.050823 -5.8468637 -4.710622 -10.110779 -12.568964 -2.2308211 15.689177 0.6132262 4.481707 -12.052011 -2.4394288 4.9480715 -6.384871 -5.8154626 -5.705961 -3.5565693 12.992352 -7.575833 8.309712 -0.6749608 6.330991 8.894134 5.8083963 -2.3765955 -10.919529 -4.065227 15.437082 -16.677792 14.234572 3.7396 -1.2378467 11.5174055 13.312574 2.0338311 -13.013705 4.97979 17.870531 7.1545477 2.7496986 -2.8775444 5.781809 17.491957 -4.4831777 -1.9437304 -3.5184097 6.1777143 14.255844 -5.034654 -3.6014082 3.3530738 -13.562464 2.1860714 7.2118506 -5.234576 -24.178127 3.3239129 -1.1147991 -4.5527015 13.536256 2.089747 5.2202406 -13.028576 -4.2431417 4.3700957 -8.487993 -5.2551556 4.285648 -4.877735 12.307667 6.0720844 -12.340361 -6.972032 -0.812351 6.7783747 7.5254006 -0.97479284 2.2353702 -8.698844 2.654411 6.8919272 -2.4564662 3.9293275 6.4740005 3.5454319 -8.428749 -5.896694 7.3328133 -8.505426 -13.427888 8.852957 1.8825303 0.7082356 12.278262 2.708895 -0.21796137 -1.5452114 -3.7917557 -0.27617443 8.73021 -0.39528814 -1.2328233 2.5680585 1.4356679 -16.598505 5.463766 8.6074095 0.2981089 4.870498 4.720871 -7.0360694 7.754477 6.5759354 1.1517293 11.817069 2.7230437 -4.649674 5.5854983 2.141894 -4.656732 4.47991 -2.8657196 -9.482289 3.7251701 -14.588264 -5.335506 -0.9709722 -10.687769 -8.823293 1.9485097 -3.594132 3.6500692 -5.2160797 3.6156878 10.498169 8.352677 -5.905843 -2.9942381 -0.58450896 4.348706 -1.4441133 0.35593578 -7.694966 -2.9400342 -6.218802 -8.064309 1.5252619 -3.177195 -6.9042754 3.2723453 1.4414295 -5.240673 -4.6604004 6.1826315 7.9255133 -3.6047394 3.0369284 -1.8152561 5.2375555 9.640952 -10.248113 1.1850562 -3.3757503 -8.286444 -1.6247002 -13.960976 1.0393559 -13.478763 -3.3737915 1.9128822 -2.3996778 0.38507763 3.88575 3.5429916 -2.8931646 -4.1961594 10.248541 10.27603 -7.8657236 6.2453732 7.198722 1.9623147 -5.744221 -12.831526 -9.390894 -5.9547744 10.3225975 7.1530223 -10.464791 -4.372833 2.7604766 9.861256 2.9671078 -3.337659 -1.0404518 17.532646 -0.6750591 -1.5915222 -10.599761 8.85966 -3.6102242 -2.3578234 10.122056	Chaetoglobosin J is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
131708320	-14.9843235 24.249834 -2.5098836 5.7633214 6.7069845 -103.85178 5.445942 9.208515 43.84305 19.897015 17.532198 -27.964691 -40.40814 28.83926 41.23549 -28.90266 6.561335 -30.100424 -98.92572 56.543076 -50.909008 -55.20053 -32.74041 -26.524252 -28.509693 -0.52095705 5.0251164 29.727753 -22.44159 -14.098266 -8.637445 -1.2368388 6.5723796 54.671185 50.712 18.040966 -23.170938 48.80617 0.80342555 -8.229366 -35.61121 20.4714 6.593765 18.32511 -24.902178 -4.8806076 15.115535 3.301177 -17.636744 85.85003 26.555593 9.690083 52.53113 25.855206 42.52494 24.65704 -38.467823 39.454983 -22.309069 -17.921762 31.696917 -27.425064 -2.6931937 19.270704 -47.975555 5.7350388 22.441933 20.363256 12.556552 -16.235056 16.337265 0.3127249 -27.604311 11.725098 -8.468317 -41.50921 -78.166855 60.681026 23.372646 40.25707 -18.258833 -36.5954 -17.783037 23.84352 17.22315 -18.86924 -3.9758415 21.491056 38.48498 -8.451553 -1.9821296 -7.904164 -23.22606 24.311066 -6.790609 -16.13165 58.649567 -14.1910925 -4.6401715 -0.70690364 2.4285831 1.0828226 -64.33803 10.103534 35.68933 12.427827 -21.57979 -16.32523 10.655097 15.221772 -66.66023 23.883053 20.101027 -14.08083 46.157784 -23.506563 -6.4129524 29.263468 27.308874 58.70213 49.5012 12.914553 -51.106293 -46.99617 44.19274 -63.604618 78.30233 15.570109 -42.596535 32.98005 9.472294 3.1226337 -34.2404 69.103615 70.64333 12.890072 40.492325 -24.994368 50.1463 51.104527 -40.04179 -8.707125 9.500995 7.9502125 99.775696 -24.48339 -39.909523 61.96453 -32.959557 -0.4952266 45.55209 -10.65532 -1.5223662 -8.489227 1.1018312 29.015415 68.703156 19.8357 65.687065 -8.345028 -61.216713 3.3476279 -46.10909 22.048857 19.637749 -18.29978 103.23905 21.492643 -58.10047 -16.107115 48.929607 41.992672 40.831627 -5.3893476 -13.683301 13.079592 64.931046 62.236843 -12.846917 -10.490681 -35.07399 39.901043 -44.77649 3.9635355 13.26496 9.912511 8.116567 -22.159632 24.652346 0.36276045 35.798885 32.87439 32.018517 38.51996 1.0186766 2.4839368 34.095795 5.5646453 -0.98066455 -0.9837238 -18.09751 -39.01792 44.75504 66.28523 24.597841 14.550203 -5.9597654 10.395858 7.8896093 49.05891 -11.995403 -10.082869 -32.76023 -9.987405 0.40416318 28.916998 -5.452771 -18.98238 0.9497486 -26.515074 -28.859856 -7.6594877 -26.1538 37.688873 -11.89811 -53.01697 -31.077526 34.448383 24.447271 25.820055 1.531432 39.9765 11.050402 12.853865 -7.0047264 7.0267854 50.056458 -0.30051008 -68.067795 -27.394688 -9.951144 -11.859403 -7.8673115 1.1420747 12.098763 6.9317584 34.19348 -41.429832 -21.891836 -18.06 9.450443 23.617352 -13.886213 21.996834 -1.0358968 25.785515 7.109064 -58.593304 -14.799885 13.371974 -16.562319 -25.756165 21.186592 2.734661 0.3369978 -37.75238 21.159813 28.918312 27.075676 9.7523 6.794764 -7.499216 3.5635614 31.827572 70.56936 36.30019 -4.2276516 -31.879309 41.669937 8.3585825 -18.24356 -15.412983 5.634602 26.669096 64.529 -52.855934 1.4162275 -16.131798 63.551132 17.018394 48.08993 -47.03729 74.80269 -14.292156 4.8279743 -54.16998 -15.910637 -21.074015 51.48415 17.408806	HP_dp08_0008 is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
11361892	3.53632 4.427757 -3.6559198 -5.682206 -4.2762356 -3.3100374 -6.4029408 3.1285417 -2.531794 6.7912498 9.845121 -9.892343 2.5139086 13.483874 5.577636 -3.066376 11.258238 -0.27818212 -10.768768 2.9170756 -3.0364969 -9.219197 -4.7796283 -6.0384564 -3.3568058 1.0240985 0.4723634 15.63783 -3.7224474 -6.978343 0.13484901 1.1070217 1.7493745 5.588453 7.433431 4.100783 0.8419305 3.8771634 -1.9354153 0.3782122 -3.8158977 1.8064625 9.404608 -8.063222 -3.430295 -0.6865408 4.9800534 -2.3237941 -2.0316434 5.784159 7.6650367 -4.070124 3.975775 5.048239 1.292286 4.9111204 -3.6450868 -0.43866348 -2.2604487 -1.1945021 4.4077573 -6.710169 -3.1049213 9.077913 -3.8736439 0.55937356 1.4148359 2.9014568 2.1734996 -0.26378167 0.8443808 1.2102921 -7.2576714 -2.3470263 0.97657704 -4.4421263 -3.643024 9.95945 7.751681 5.595498 -2.378117 -3.6193209 -0.73583704 5.50656 2.2666874 -2.9281049 0.84200174 -4.984408 12.093525 -4.2588468 1.1500232 -1.4476316 0.18746875 2.1334393 0.4361425 5.1453023 1.1145728 1.9494964 -6.693039 -1.182251 0.77908313 -11.45032 -8.756135 -1.9456668 3.4514513 4.2656007 -3.8527482 -8.307563 -0.42341873 4.849902 -4.8099117 3.1347587 -4.0234118 -3.0503936 5.6356106 -6.453587 2.0930097 -1.1141177 4.3816347 11.833795 4.050087 2.5642016 -1.2545516 -1.527802 8.364964 -11.714933 9.103636 4.647542 -1.187951 7.8609095 4.979987 1.7227843 -12.627948 2.1741216 10.772791 5.03279 0.28865075 1.6751653 13.12715 10.783716 -7.209062 -0.63033664 -1.535736 6.185091 5.2074614 -14.040118 -6.2668056 4.0930367 -7.8025994 2.054108 -1.5584958 -3.9368734 -14.378618 4.0183024 2.3308034 -1.8596154 6.7615514 6.222576 7.540904 -8.283463 -6.436391 2.436372 -4.7030864 -6.388938 -1.9316605 -1.9928758 8.374022 6.0064588 -4.8505635 -2.9289594 0.98161966 5.297902 2.5759397 1.5826643 -3.1219199 -3.278296 2.8243024 6.936554 -4.6950912 0.57853496 3.1856945 0.8807198 -10.174965 -1.8930317 6.5403223 -0.5881937 -7.914053 3.7550812 -0.53360796 2.8143914 7.8368015 5.4338875 4.3595257 -4.8970847 -1.9428381 -0.3915612 6.6056323 -2.8054166 1.0584024 1.4621184 1.0947473 -3.4531763 4.3714957 7.8399243 -0.6721359 2.1259434 4.9396706 -3.276679 5.1817727 4.612457 -2.070539 4.4903708 -0.88622904 -5.56295 6.5158806 -0.8566387 -0.45113963 -1.6226453 3.532561 0.0066394806 4.9722486 -2.9343476 -9.469991 0.37502718 -7.4627557 -3.083426 1.6000218 0.59134424 1.223922 0.582906 0.9701138 4.931712 1.2915756 -6.682004 1.0576856 2.3201525 1.9080693 -1.5664185 -0.8568805 -8.03031 -2.8783708 -1.9712293 -6.5409904 0.5406822 -5.3473167 -2.8516433 3.1364832 4.654104 -4.3850274 0.5651384 3.1518097 4.5598106 0.63908595 -0.14531483 -2.1030169 3.4326723 6.483543 -6.160666 1.5870181 -6.2318788 -5.976924 -4.046844 -7.953839 2.1152456 -7.7523155 -0.85591817 2.4214904 0.49200654 4.0699596 0.4406752 -0.4077687 -1.2733822 1.1999962 12.582874 6.407607 -2.1864016 -0.58354825 4.015786 -1.2395043 -4.4236913 -12.706976 -2.3650746 -4.0201416 1.920929 3.560736 -6.2658553 -3.833557 0.082368925 10.492893 4.126662 5.5597315 1.3062105 10.4366455 2.420753 -2.0511703 -10.674201 3.3669014 -0.88522387 2.2266273 7.5525565	(+)-subersic acid is a meroterpenoid that is 4,4,7,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by a (3E)-5-(5-carboxy-2-hydroxyphenyl)-3-methylpent-3-en-1-yl moiety at position 8. It is isolated from the marine sponge Acanthodendrilla and exhibits inhibitory activity against the enzyme mitogen-activated protein kinase-activated protein kinase 2 (EC 2.7.11.1). It has a role as a metabolite, a protein kinase inhibitor and an anti-inflammatory agent. It is a meroterpenoid, a carbobicyclic compound, a monohydroxybenzoic acid and a member of octahydronaphthalenes.
19665	-0.16049647 1.3570589 0.010570668 -1.6304743 1.1123514 -0.50523615 -1.4576333 1.8435533 -5.1490417 4.771181 2.7526796 -4.670738 0.5100372 -1.1726253 0.07558848 -2.1741955 0.57793456 0.055829674 -5.045621 0.72901607 -3.045006 -1.7186223 -0.7686371 -5.650937 -0.9871192 3.8086555 -0.2690059 3.2438207 -2.047644 -4.5120068 -0.26771465 -1.1068994 -1.9809241 4.1910057 2.6378381 2.0972178 -3.631101 6.988605 -0.35513958 2.3440344 -1.7562716 -4.0314875 -1.2588063 -0.2575469 -3.3338292 1.5539247 0.32579875 -0.47138864 -0.7406025 2.8504977 1.831357 0.2910673 2.2451823 2.4258077 1.9828619 -2.1539679 0.79243124 -0.7436428 -0.78210276 -1.895001 -1.3121814 -3.056234 2.0647032 4.8422365 1.5082533 0.64116967 0.21755101 -1.4162042 -0.10316156 -0.42358768 0.0596202 -1.1686522 -3.1407413 2.5346136 -1.4459971 -0.7021093 0.6949778 2.2016716 2.71385 0.3485747 -2.4710717 -0.96868765 -1.2967104 2.825304 0.76037884 0.034597185 2.4434395 2.6296022 5.2418156 -1.0916749 1.0097347 3.7095377 0.18861665 -0.5852368 -0.8169093 0.42520502 0.47659117 -1.1633675 3.8058712 3.0870256 1.1671505 1.539281 -2.6514347 0.32095456 -2.4845953 2.108368 1.7493876 1.2539977 0.2529333 4.6947393 -4.2910514 1.9045938 -4.664083 -2.4885254 0.65053314 -0.576715 -0.7825155 2.8567815 0.06740847 4.5803156 4.333751 1.2384586 -3.1374688 -0.9527188 1.7341558 -5.4277596 4.2358212 3.9985197 0.8961861 3.8016574 5.9894056 -3.5393207 -3.4982233 3.5277534 2.6286178 -0.83026195 1.9151024 -0.24756302 5.8411126 -0.25108457 -4.8952856 0.8871418 0.24805546 1.0357943 3.7818766 -4.2698936 -2.079343 4.406144 -3.6480525 1.3518243 1.6956315 -1.2834287 -2.1579692 1.3616141 -1.9104209 -0.3031071 3.3069372 2.654034 5.983842 -0.45067638 -4.2313643 0.21365067 -4.284298 -2.1917837 3.4136624 0.1416383 3.84536 4.57843 -2.3248267 2.9960096 2.5260875 3.3954396 0.48443982 1.2820184 -0.7984054 -1.228001 6.533801 3.4349635 -7.023431 -5.251383 0.6393135 0.67882156 -3.08079 0.9938703 2.6095939 1.6841865 -0.86386263 1.9544084 1.4239681 2.0752025 2.5018463 4.906732 -1.2369661 1.6843026 -0.23868313 0.7178897 1.1379771 2.5730107 1.319974 0.8920164 -1.9308368 -2.9936926 1.4764746 2.3714902 1.4478002 -2.6710386 0.62827116 0.76283073 -0.60550636 1.0438104 -2.573414 2.1077113 4.2495437 -3.304719 1.682965 0.079050556 -3.4209893 0.49753374 2.4176576 -1.5235944 -2.1735902 0.4109793 -1.651724 2.8352473 -7.0335817 -0.15998024 -0.6463953 -0.10236127 -1.2358462 0.6182159 0.54342735 0.46546102 -2.404383 -1.1574469 0.3161988 2.4944308 2.0993364 -0.52670556 -1.4766434 0.93009996 -0.16359703 -1.3606135 1.3157535 -0.8132864 0.74838996 0.40344617 2.980226 -0.9957362 -2.3605683 3.2327256 3.1956677 -0.6900987 0.9194589 2.3881593 0.12007662 -2.358557 2.3827956 -3.4105008 -2.2507715 -1.9263976 2.5213091 -2.1849551 -0.57002795 -1.7233753 2.7960331 1.2800237 1.856561 -1.395677 4.0543694 0.41268578 -2.2112093 -1.4248649 1.8466522 1.1939712 3.3216388 2.5491848 -2.0462403 -1.4159453 3.4466486 -1.9600402 -3.681614 -2.244405 -1.5983717 -1.3789566 4.6020784 0.90069985 2.7386012 -0.8832266 2.3034084 2.9767063 2.7571738 0.46394652 3.0761223 -0.74672043 2.3501391 -4.3572717 2.5829837 2.3990774 3.4609823 1.9891675	N-butyl-N-(4-hydroxybutyl)nitrosamine is a nitrosamine that has butyl and 4-hydroxybutyl substituents. In mice, it causes high-grade, invasive cancers in the urinary bladder, but not in any other tissues. It has a role as a carcinogenic agent. It is a nitrosamine and a primary alcohol.
122391303	2.6271467 2.9526465 1.9434164 -8.065818 2.0253153 -4.76477 -2.172652 6.7829885 -5.6255107 3.4423525 4.895173 -7.464946 1.6057973 -5.59596 -2.5972521 -5.7810698 -1.8494394 4.501565 -7.664964 -0.15185729 -6.7460666 -5.4179683 -0.9768557 -13.596883 -1.5604849 8.515135 2.689596 6.8169146 -5.661372 -6.647583 -0.27722418 -6.2377095 0.013195474 6.514222 5.1127114 5.803056 -4.1211095 14.352892 -1.6563125 9.85191 -3.7296057 -8.702711 0.17869402 -1.3308234 -9.96809 0.26740062 -2.5281649 2.471857 -1.4291829 6.0126486 7.4184365 3.701623 5.9199333 6.5692935 5.061122 -6.428293 3.2873716 -1.9671443 0.46091744 -2.8385487 -1.1868961 -8.950593 1.6698883 10.198017 5.404414 0.7471417 -0.21298325 -1.2758859 3.1114933 -1.7140268 0.30376863 -1.1082556 -5.2749443 4.965823 -3.1524892 -0.43828437 -0.9758421 3.2874603 0.48528835 1.2508005 -6.9800406 -4.4125986 -0.8702877 6.452116 2.8993878 -0.8719971 1.7348899 4.018704 9.302974 -4.591608 1.942481 7.30657 4.3221955 0.72136164 0.57425785 -0.86838967 2.0456991 -1.000111 4.115179 6.593834 5.167921 4.404039 -5.009334 -1.0063272 -8.311955 4.3004646 1.1674098 0.1315438 3.1002882 8.840764 -5.243136 5.3391743 -7.6081023 -0.85736835 1.7973638 -1.3757088 0.24370569 3.196289 4.542563 8.90772 11.128941 2.1760695 -6.65673 -1.3122598 2.981317 -12.646194 6.6195545 9.5223465 1.8992356 5.869049 11.317393 -6.473602 -3.702623 4.41076 6.1912556 -2.200117 4.3286953 2.0386307 14.245483 -0.8325459 -5.4665985 0.5932679 0.7511711 6.1203423 10.337126 -14.088638 -4.3381996 10.082462 -7.0398564 1.5940871 3.5008795 -0.24496773 -5.7831836 2.1262846 -5.283935 2.7949517 7.2142825 9.236017 13.078704 -0.7492415 -11.096635 2.104945 -5.8636427 -7.576908 7.242895 -1.3438917 5.5056515 8.871795 -5.7691326 6.5967684 2.702574 7.2937665 -0.66639405 1.5213968 -1.6099622 -1.3055468 12.372533 5.7996116 -11.532326 -13.1146965 3.558663 1.1696868 -4.603685 2.6679358 7.106648 4.2798457 -2.8348267 1.1956372 4.4133987 9.294145 3.700091 11.93694 -3.063526 -0.50580895 -2.8213723 1.2466606 1.2844325 7.339805 4.792679 0.23925261 -8.085563 -1.690954 3.5387084 4.909174 -0.18774131 -7.7776546 1.8679396 1.9094379 0.53829116 1.9152458 -4.0204043 -0.85662156 4.9145465 -8.419987 1.9354287 -1.2737632 -9.124578 -2.9425626 7.055253 -2.3656895 -2.4832516 6.322596 -5.799876 4.780772 -16.409157 1.9521874 -3.1641922 1.0863248 -7.712667 6.097514 -1.3173119 1.4626435 -7.4565487 -5.043933 1.3884116 1.3126689 10.550377 0.117758974 -2.777317 2.3408055 1.0141535 -2.7434404 2.1941273 -2.1642823 3.4209442 1.6545627 3.0658884 -1.8088019 -4.3633494 6.4260297 7.607417 -0.5951115 -1.6211263 2.0968988 -0.11434017 -2.6084101 6.9855123 -6.7776685 -5.640111 -5.5277953 2.2129068 -6.937418 -0.44323197 -3.7960794 4.47578 0.26396334 0.26699147 -5.351605 8.14713 -3.5184278 -5.680182 -2.6365826 4.201248 4.404803 1.1254821 7.687908 -3.666182 -3.7488616 4.7195125 -4.0579915 -5.924091 -0.87830853 -2.490806 -3.2765436 8.630518 3.336387 2.062642 -0.21269085 6.1268353 3.4785113 10.990646 1.8104961 5.981549 0.38607734 2.4093797 -8.302934 5.5892687 -0.048612013 5.7785397 5.531716	N-octadecanoylglycinate is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-octadecanoylglycine. The major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-octadecanoylglycine.
23377339	-2.1999328 5.5992184 -0.41469264 -8.439612 -3.0407884 -9.80072 -5.2621083 -0.6324424 -5.104543 -0.81950456 7.6129947 -8.151853 1.7789605 2.0401216 -0.3529967 -2.0299351 -0.14697807 -0.79485035 -10.422747 6.1567917 -8.316465 -3.169532 1.4741682 -7.261802 -4.272333 -2.4340973 1.4700025 8.798294 -2.6547732 -6.2524815 1.4744015 -4.9768376 -0.82778996 7.731537 4.444209 7.0117617 -0.13219082 3.21533 0.0672913 5.4147415 -2.294508 1.2954171 -1.8719852 -5.013774 -6.804098 -5.076606 5.25846 -1.7170975 -0.84616375 7.0096865 8.972728 3.0125008 2.1148813 3.3299203 3.3135393 -0.01796329 3.3479617 -1.394237 -3.7256165 -2.201854 -2.3293054 -3.9484258 4.0251746 6.938936 -4.509057 4.0548973 4.9974804 3.9649053 0.87064797 1.325837 -1.4700354 8.933572 -7.261601 0.135997 -4.492205 -0.6627675 -7.419991 4.383372 4.359595 11.006713 -4.4391117 -3.2537658 -3.097299 4.7098393 3.4984155 -4.901505 0.019640893 2.5942302 11.028167 -1.2079387 -3.0236697 -4.2704206 -0.6844184 6.2482934 -0.37272346 4.953138 0.8855143 1.8727123 -5.5771413 0.83160555 1.998523 -2.283539 -4.743617 -4.599554 0.15663105 -2.3977745 -4.1038036 -4.311712 -2.1170478 7.0870957 -5.2732663 -9.015525 -8.647039 0.48075193 2.846426 -1.3848017 3.2297935 5.9421372 0.26684457 3.92357 2.85867 -2.7114115 -3.7302456 -1.3564957 6.395119 -9.244888 11.22301 9.670588 0.47350392 2.4342432 10.062115 -0.7437 -10.19083 7.5823784 5.15471 0.03383474 -4.1574397 -0.37682188 9.037669 1.4891776 -3.7662125 -3.2225945 -2.3129528 2.1097713 9.60156 -12.596408 -1.883788 4.0328255 -6.0694137 -0.59649897 3.1221292 -3.2782283 -9.072847 4.4170556 0.7587867 -1.3882073 3.7941792 2.2274618 4.956961 -6.8976684 -6.01067 -1.196135 -3.896567 -6.670861 1.5848365 -5.2036324 13.609762 6.4192014 -5.8909802 -0.096378416 -1.6124457 5.25818 3.4647036 2.8153582 0.52856785 -5.7139764 8.865868 6.03439 -10.221579 -9.612072 7.407104 0.0044607595 -3.4128625 3.2628567 5.2117887 2.0850594 -7.6508 5.4400296 1.7102485 5.3132625 8.346111 4.8130097 2.2355318 -6.471379 -1.3301337 -3.8021045 6.2852206 1.5989343 1.236583 -0.7644329 -1.8830277 -4.0770493 3.4621923 5.8523607 0.27102536 0.18348578 4.2612886 2.4779701 6.044676 4.014865 -0.28469816 0.29372373 0.538616 0.90710664 1.9380816 5.118685 -6.088623 2.3432982 2.4477887 1.045288 2.221521 -3.1320958 -6.142976 -0.055027455 -9.9831295 2.3135176 2.1430013 0.81805915 -4.689061 2.7651744 5.2907186 8.723409 -4.961993 -5.17458 3.9137979 2.9288366 2.95973 0.40416357 -2.2635534 1.3493491 1.4518317 1.3774505 1.3735536 -0.780306 -0.24826287 -2.7358944 0.6044965 -0.21663323 -6.585261 1.243728 4.877062 3.7873347 1.9370744 -0.9091015 -3.9434078 0.0033581406 5.0575013 -0.55495024 2.6410472 -0.6726284 0.1403927 -2.7890375 -3.2732892 3.2461874 -0.73251903 1.28729 -1.0299859 3.3877032 4.0901794 -1.0034257 0.49622667 -4.3417816 1.2877357 5.9014406 10.639808 -4.642239 1.8497795 2.9694495 -1.3094811 -1.3942883 -9.316725 -1.6148201 -4.3660917 7.970403 5.678922 2.3025765 2.8946261 -1.3494334 3.285598 -3.7390418 8.249831 1.8011779 7.2628818 -8.892651 -0.74639 -8.435146 -1.8091042 1.3061079 1.3273137 3.8987114	L-(R)-valifenalate is a methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)-L-valine with the amino group of methyl (3R)-3-amino-3-(4-chlorophenyl)propanoate.
165418	0.6268246 0.9632992 0.20297495 -3.0812542 -5.0176983 -4.479839 0.7135854 1.3806235 0.090180166 2.3378623 3.3574295 -0.9893624 0.09403504 -1.9273591 -0.45051214 -3.8809464 -0.87631446 -1.8812329 -2.6570816 0.8533333 -2.716788 -4.6738377 -3.3207493 -2.9874616 -1.841956 -0.8501864 2.2411246 3.3256114 -0.51717585 -4.2559843 -2.2148948 -3.9822674 0.5845224 2.215946 2.542293 1.9675834 -0.23261687 1.9690633 1.6819459 4.257958 -1.1711744 1.8003383 1.1572883 -0.812027 -1.3370465 2.0203109 0.88634306 0.18024623 -1.6287961 1.574309 5.407017 -1.4635549 2.344735 4.4988937 3.940501 0.49496216 1.3434676 -1.7323099 -1.4260222 -0.46651894 1.9935371 -0.321353 0.2954713 1.4882362 -3.7532077 2.7372134 3.5350418 -0.37500292 1.2363307 -0.7060437 2.8775628 2.1163723 -5.5318885 -2.0770373 -2.9314036 -1.8655913 -4.176341 -1.2899011 0.5148433 0.19735023 -2.665923 -3.8302014 -2.5806518 0.9326867 2.1220732 -1.9019989 -1.1448402 1.7774503 -0.2401445 1.5951 -1.304593 1.2260182 -0.9874621 2.722679 -2.4178898 1.6447977 3.876415 -1.157204 -1.2742357 -2.4423864 2.78191 -2.3956654 -2.2055194 -2.1613815 -3.0295196 -0.77924544 -1.8673536 -2.2683773 0.47809 1.7572781 -1.1489164 -0.56268936 -2.3807356 0.07307501 2.0595462 -0.5686962 1.5823885 0.52786463 1.7378911 2.105949 2.3050652 -1.4502221 0.28261548 -0.91864836 -0.18577534 -2.7691286 4.334361 3.9412327 0.53079844 1.2465975 2.3180287 0.7662656 -5.6692576 2.782895 2.3831677 1.7346683 1.4184996 0.0059146583 7.9359374 2.4548342 -0.5075122 -0.86295867 -2.206935 3.0851412 4.540167 -6.230327 -0.6197113 2.840399 0.30972815 0.34957114 -1.3442165 0.4299691 -4.298248 -0.86232424 2.7616198 -0.9564502 3.508863 0.9655047 2.83894 -0.5211882 -5.8012543 1.2868439 -0.8481447 -3.0651355 -0.2772568 -4.9991174 3.58055 3.5374453 -5.59319 1.7562218 1.7600596 3.4661467 1.0504993 2.1985896 -0.14015698 -1.8793807 3.7220132 5.798957 1.4848524 -3.2846441 2.0199788 0.17974284 -3.849902 1.7599229 -1.3743483 -0.7828889 -4.206712 2.710341 0.73330486 1.0945259 3.9266505 4.768235 1.7950108 0.12683278 -2.3550918 0.29758137 3.2661355 0.9865866 0.3279641 -0.54868686 -3.8190062 -0.52243304 1.2108974 5.3900757 -1.6330534 -0.5576676 3.0389328 0.7579337 1.9708384 2.971084 -1.2664856 -0.6707427 -0.48042938 -0.9368642 3.567015 -0.22208568 -2.7183437 -1.8447644 1.4517428 2.4680073 1.0451887 2.139381 -3.7100132 2.4001136 -3.740734 0.12516561 0.93996596 1.3177185 -2.688846 0.6952273 0.648396 2.8449333 -2.668553 -1.0045996 2.292491 0.47731122 1.194664 -1.9754887 -1.8879972 -0.667761 3.3270655 1.09742 -1.304657 -1.2332134 0.9578018 -1.9727418 1.4157937 2.8653834 -2.2473238 -0.88346964 2.8288405 0.7629603 -0.460374 1.5251883 -0.85593534 0.025547884 1.3630128 -1.2927992 1.1880826 -1.6555878 1.2090573 -2.6071112 -0.0759363 -0.677667 -1.5882276 1.8644291 -0.41193995 1.3996208 3.5061467 -1.970711 -0.5602649 0.46672454 4.5943794 5.9411206 1.8018465 -1.2182997 1.9593273 0.18090579 -1.1097274 0.34158456 -3.5724413 1.099666 -0.9974147 -1.3375474 2.3441343 -2.2274427 0.71216565 0.05691523 1.161783 0.78667146 7.9722366 0.113048404 2.9396522 -2.6799572 -0.95161366 -4.9562845 -1.2659373 -0.16070771 4.1355286 0.8791649	Praseodymium acetate is a praseodymium molecular entity in which a praseodymium(3+) cation is associated with three acetate anions. Used as a heavy atom in protein crystallography experiments (multiple-wavelength anomalous dispersion, multiple isomorphous replacement). It is a praseodymium molecular entity and an acetate salt.
86290044	1.3468885 6.049561 3.0966763 -6.925316 -0.6050582 -6.69943 -4.516586 3.6845965 -5.6854773 4.0896606 7.511477 -8.768069 0.14328425 -0.022816064 -0.99899876 -2.3610992 -1.443289 3.4658139 -10.543057 1.1606479 -6.359321 -4.441326 -1.3252144 -10.53101 -2.8109622 6.9429827 1.595958 7.7787213 -4.0297327 -6.591339 1.8190658 -6.0595884 -2.591406 5.444632 8.992549 5.77448 -3.862079 9.910607 -2.9427545 4.9722433 -2.0373287 -9.036868 -1.7407961 -2.3022923 -7.565237 2.138471 -1.2947742 4.207789 -1.806049 7.406138 7.051703 3.080388 5.807007 4.072244 3.4620914 -5.3456063 2.525144 1.019156 -0.6352893 -3.6651711 -0.9599356 -9.755454 3.0374405 11.300763 3.369973 0.47807255 1.5012553 -1.3610234 1.4191089 -2.9354143 0.7124535 0.62242615 -4.16956 3.328688 -3.0654726 1.62415 -2.285191 5.907196 1.9397988 2.4442365 -6.0099716 -1.3261212 1.6362269 6.9538326 2.4359217 -2.8639805 4.855213 2.9671116 11.121301 -3.4666963 2.0358205 1.9433385 4.40287 -1.8850195 0.6243252 1.8753794 -0.4065481 1.7904357 1.9698064 4.6080537 5.0591273 3.7637708 -5.397212 -2.711312 -4.660706 2.160496 -0.92083627 4.3937 2.6269195 5.5089054 -4.4168468 0.6459152 -7.8479924 -2.2750785 2.6070144 -1.5783116 -4.3063674 4.62149 6.5520973 8.254354 9.99353 4.1427536 -5.545354 0.40775856 3.5132818 -12.090203 6.763021 11.777805 -2.3041148 4.8402843 9.164861 -3.310427 -4.4857745 3.3811936 7.1450844 -3.4099154 2.041704 0.9423624 13.020141 -0.17675065 -6.065168 0.3181408 2.3283172 5.676413 9.876466 -13.14435 -2.6996412 8.427057 -6.780872 1.1698596 1.087379 0.21520127 -9.578352 3.1031044 -1.4104913 2.6281757 4.783694 8.72657 12.11126 -1.3289313 -8.451066 2.656189 -3.6940403 -6.591683 6.417005 0.99940604 6.0972743 5.4854817 -3.554377 7.3426857 2.2183366 9.048317 -0.3047211 -0.8232024 -3.0145802 0.5944245 12.7378235 6.218087 -9.297504 -11.61568 -0.32224643 1.2129906 -5.2566705 1.9068321 6.270653 2.544984 -0.895064 -0.260047 6.0273795 7.59584 2.1301327 11.759727 -2.3520315 -1.6237471 0.53063715 3.5340326 1.7475504 4.940959 4.2224107 1.416968 -2.6906002 1.7517751 3.628619 1.9867845 3.7912726 -5.1532035 -0.8097442 -1.2076752 1.4724411 0.08269909 -0.8730848 -0.33934495 3.108032 -5.8517118 -0.72213465 -0.10628836 -4.22758 -1.3493593 7.632223 -4.629789 -2.8994365 5.528697 -2.356786 4.7130775 -14.578898 1.4996463 -5.964503 0.48237646 -6.043875 7.5822926 0.83121896 2.283917 -3.1394198 -2.5989785 3.5973976 -2.6664834 8.270403 -0.11235173 -5.3964343 -1.6608505 -1.4351596 -2.3007371 2.9154844 -2.837972 5.0676665 3.8518598 -1.7550914 -1.8058922 -4.67522 8.252906 6.427923 0.63863844 -0.07652119 4.481885 2.5781357 -3.9907532 5.8103952 -6.6067443 -5.184953 -1.1567976 2.549724 -4.404952 -0.9727534 -3.219027 4.3557405 1.7580416 3.7413116 -3.8024018 8.727052 -3.2603924 -2.5594504 -3.3224866 -2.7129853 0.55403405 4.06618 10.615349 -2.2594357 -2.9321675 5.363433 -3.2579784 -4.143871 1.4796599 -2.5619664 -0.2528135 10.197351 3.2497756 -1.3243339 -0.6089164 7.556752 6.178015 6.1682563 1.8728366 6.868978 -4.4576983 1.872113 -7.300246 1.6541893 0.62217283 3.5374548 3.9486027	4-hydroxysphing-8-enine(1+) is a cationic sphingoid that is the conjugate acid of 4-hydroxysphing-8-enine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-8-sphingenine.
91846858	-2.7676702 8.924293 4.727679 -0.06839885 0.64536613 -23.819376 2.5308504 -1.4898473 14.825555 4.5777783 -1.8035537 -6.357728 -12.653318 10.897878 6.424601 -2.2629578 6.9520397 -9.802679 -29.570133 13.230947 -6.8743896 -17.561594 -12.414343 -5.145935 -11.34792 3.3906262 1.5410641 6.778403 2.550514 -6.3316274 2.7327182 -1.3801711 3.5005884 10.194463 21.3857 -0.98156327 -6.129726 11.336694 1.9226024 -0.31551495 -14.118531 3.627897 -2.7851322 1.1824306 -3.0199037 0.20628217 -1.2615416 7.8014956 -0.6056697 24.869051 7.6343055 -3.5730538 11.660811 -0.28267944 17.729773 1.2511684 -5.3795476 11.200256 -4.457633 -1.651506 4.5003448 -8.810677 0.4209411 6.6667852 -6.5020485 -1.0264595 4.14416 6.051043 -1.9318472 -10.130039 0.65907276 5.353306 -10.621626 5.729119 1.164296 -8.070497 -18.998226 13.876263 -1.4168141 2.7526484 -9.8471775 -8.098571 -5.6629534 3.1431715 5.5753736 -1.7790229 11.0537 2.250183 8.143002 -4.467466 -1.2498723 -1.3259258 -1.0202208 2.2167056 -1.3435913 -6.0092235 9.313113 4.5237985 0.95198363 -4.649324 10.9075365 -1.5690906 -15.675678 -0.009830192 12.539876 5.804917 -0.35735857 2.8706613 1.8010128 3.9824848 -8.510967 7.8497753 6.359207 -3.1299562 17.194714 -11.685909 -4.9726963 5.4839735 12.363858 8.860176 11.313977 3.8626952 -13.792889 -4.4667654 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.9346112 4.1060452 -13.205128 17.99677 25.47578 5.8183584 6.9131503 -4.150454 16.19768 16.069403 -10.216077 0.3692842 4.982234 3.7721028 25.00434 -6.244418 -9.959959 17.836977 -15.197035 2.841467 11.312936 4.7747188 -10.966611 4.1883807 -0.89238656 7.1595297 21.604185 10.640278 21.880085 -5.749275 -20.186941 2.3481574 -8.8916025 -0.26268718 6.3845406 -2.47151 33.420555 8.366242 -11.492623 -0.8515078 9.60824 13.641921 8.654391 -2.7280657 -3.7479196 1.8112841 12.680931 13.07849 -2.9099698 -0.7965544 -13.672088 2.506515 -11.8530035 -0.5411234 0.78330886 -5.556213 4.542306 -9.978342 3.5980017 -1.790806 7.237757 6.4749513 2.5941603 8.333598 1.3906658 8.710759 1.6800828 1.0755744 2.2909007 2.3216934 2.475566 -0.8725102 6.6466875 15.423355 6.629505 -0.7406133 -3.973679 0.9307989 -0.12691474 9.631726 2.8661907 -2.5883923 -9.815219 -4.7480407 -6.842365 9.293839 -1.4172678 1.2834573 5.0245347 -8.380707 -3.0995781 -3.2961931 0.7515592 11.088757 -4.177049 -12.4193945 -11.35686 2.3685038 6.6862087 3.966029 1.114015 2.951567 4.4055433 3.213666 -4.0082607 0.69802856 13.389868 -0.7427129 -15.791159 -7.26673 -5.493869 -2.839962 -2.110653 -1.2566277 10.519646 3.6748152 1.850307 -8.261328 -2.455239 -3.6316426 3.915678 3.8083992 -8.623289 7.648544 9.128889 10.597987 -0.22893667 -17.344364 -8.135872 5.610282 -10.033368 -6.2744293 3.0227146 -0.46489856 2.0203266 -4.4777117 8.7695 5.0593524 10.8130455 -1.006665 1.2385703 0.28207815 0.30472773 0.3435049 17.867344 16.917974 -1.1651942 -7.872504 7.916541 7.2979765 1.2602178 -4.6192718 2.0765834 0.21800798 11.184883 -10.191344 -7.7313104 -6.05657 14.5208025 4.803972 3.2838 -6.4846163 20.266369 -1.6932931 4.509104 -16.371935 -2.149266 -5.1327558 8.917709 4.0579686	Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-L-Fucp is a trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose and L-fucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp and a L-fucopyranose.
5906	-1.6164979 3.0757194 -1.0408988 -2.1679313 -0.20753163 -4.8112297 -3.8358052 0.53538364 -3.5566263 0.39880142 3.8003657 -5.1257076 0.5225766 3.8517685 1.563311 -0.1731483 -0.86257726 -0.45999742 -6.7208133 2.9274423 -3.519906 -2.7868044 -0.11346017 -3.4542859 -0.33253983 0.41344222 -0.86259794 3.482762 -1.3136628 -2.6389308 0.40206486 -2.037515 0.5510689 1.9985024 1.0374751 2.3210728 -0.27068138 0.86163 -1.154647 0.52869725 -2.14819 0.6121997 -0.27036762 -2.1875303 -1.6696361 -1.0108098 3.0704136 -0.842717 -0.15009603 3.1974587 3.5612967 0.8359942 0.1295518 0.44945928 -1.368986 0.32396665 -0.5363179 -1.0751371 -1.5810359 -1.4130815 -2.2400708 -1.9751103 1.8481677 2.9998605 -0.5499824 0.37660876 1.0967293 0.67684907 -2.1854784 1.2991476 0.7427302 3.3483047 -1.6814028 0.010813609 -1.7417005 -0.82420135 -2.3677855 4.1759586 2.6499133 4.8559084 0.11617955 -1.5063223 0.32594764 0.7763644 0.034553096 -2.3634057 1.7709104 -0.93869394 5.6460257 -0.7190945 -1.3748844 -4.5963707 -1.2234132 0.7721486 0.25601688 2.5557628 -0.39391518 1.0111502 -4.3637238 0.44944882 0.8560118 -1.8655958 -2.7198455 -2.1881642 2.486917 -0.49344212 -0.9834011 -0.48692122 0.1068963 -0.61709934 -1.6576078 -4.201325 -3.0790954 -0.542806 3.6233687 -2.0229368 1.4404459 0.6325955 0.69530827 2.8250744 0.38282514 -0.004763052 -3.8768234 -0.20869288 3.3992546 -3.25762 2.4927468 4.9823427 -0.8068204 -0.80239075 3.282221 0.3806813 -3.84018 -0.30843428 3.2630365 0.51510835 -2.5083332 -2.0806458 2.4980097 0.44829726 -1.8961831 -0.40502667 -0.23507372 2.055522 6.3280187 -4.626701 -0.5468338 0.7274424 -3.0528383 0.8668301 4.119773 -2.5352576 -7.356284 1.9025836 -0.48591548 1.2814946 2.3730862 0.9393425 0.29540688 -4.409401 -0.17229363 -0.395167 -0.94963235 -2.5913231 2.657445 -1.0633829 6.050015 1.5170519 0.30588424 -2.0129392 -1.5145062 1.1631302 2.6614275 -0.66828865 0.5795377 -1.5159733 3.9864397 0.85562843 -4.0044136 -2.1885464 2.6317706 -0.6515636 -4.223313 -0.8778003 3.2463336 0.7681354 -2.7181685 1.1364144 0.7828092 1.7825896 3.4948947 0.73652637 0.12477912 -2.0676658 -2.4824886 -0.2759567 2.3458972 0.50963 -0.28613684 -1.2570302 0.9025657 -3.1582386 2.1631234 0.898781 1.5494547 -0.4426038 0.023642743 -1.2227355 3.170019 0.6693184 1.5078474 1.9402335 -0.3701717 1.3390228 0.94213396 1.6475862 -1.403914 2.505233 0.2942475 -1.6967704 0.89439076 -3.9646482 -2.218829 -0.89965194 -5.846947 0.08185513 1.4472207 -0.7704967 -1.6941731 0.16861543 1.8057117 5.60591 0.34223312 -1.3818684 0.3301555 -0.58807063 -0.74174464 0.5215491 0.28793532 -1.687982 -0.12826234 -1.4018768 -0.2829496 -0.035462007 1.5284262 -0.89440954 -0.7001086 -0.6811492 -2.2111351 1.5762784 1.5982656 3.832645 0.9353689 1.310052 -2.0058587 0.044153072 2.0134463 -2.2342665 0.28880486 -0.9741853 -0.48523715 -1.7456573 -2.2710266 1.956899 -2.0149755 0.17264378 0.6893942 0.72710013 1.8057842 1.3044434 0.7237601 -1.7380606 -1.5374318 3.164313 5.9027605 -1.1994014 2.2106276 2.0094948 0.42887178 -0.77448237 -3.738324 -3.7282577 -2.5110874 4.084912 4.3686757 -1.7824042 1.2417002 1.0048645 3.093087 -0.26261944 1.9596292 0.049300328 4.0087557 -3.5146089 -0.26907146 -4.2966523 -0.227493 -0.17434442 0.6536622 1.4806103	Metaraminol is a member of the class of phenylethanolamines that is 2-amino-1-phenylethanol substituted by a methyl group at position 2 and a phenolic hydroxy group at position 1. A sympathomimetic agent , it is used in the treatment of hypotension. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent.
9548600	1.3645635 7.918234 2.1104834 -2.6648731 1.1724216 -11.490183 -1.8915431 4.9802947 2.7601168 3.2032084 4.560966 -4.0377007 -3.3740854 3.6686633 2.461664 -4.880933 1.4426029 -1.8287295 -11.891948 6.482061 -7.250259 -8.266572 -6.840191 -5.371433 -5.033269 1.1179116 0.8040252 3.912825 -1.231704 -6.065561 -1.9376727 -2.921682 2.5960178 5.148731 7.533909 3.4953337 1.1734573 6.01266 0.30249614 1.7056594 -8.18558 3.1161742 0.2630694 -1.717495 -3.7968597 1.2180495 4.58948 -0.55971634 -3.272367 5.5568504 9.84974 -1.5776753 5.9971457 3.526734 6.3869267 -2.0978105 -1.6301193 -0.93302596 -6.4206204 -0.95714355 3.6455364 -2.3182042 0.3162526 2.2741745 -1.8900551 3.0518374 1.9357054 1.8110296 0.057928205 -2.199928 0.79140997 4.193566 -6.70788 1.1097621 -1.8408339 -1.1808494 -9.157589 4.6266885 1.302744 3.7326698 -2.3112633 -6.7963214 -1.8449476 -0.19459595 -0.42265725 -1.916584 4.8211884 1.9798125 4.7755365 -0.2529221 -2.3525987 -1.9722959 0.08791144 1.9771304 -2.5319254 0.31594208 7.054863 -0.3845736 -1.9722322 -1.3409399 3.8689494 -0.3210969 -7.607418 -1.8823295 1.9480168 -0.5612681 0.7542158 -3.839593 3.061181 3.5680728 -4.888588 -1.6245489 -1.047283 -0.87808806 9.570368 -3.2035108 0.91986316 -0.48740232 5.344427 4.5766177 6.898236 -2.1350417 -10.4227 -1.7458255 5.883896 -10.044461 10.066647 6.135331 -2.3949082 4.244159 4.0144105 2.092052 -8.386046 8.036117 10.849268 3.1355722 3.9493275 -4.4080844 7.2490163 6.8537574 -0.77271163 -1.2799072 -0.2743 4.1302824 12.77472 -6.022616 -1.938299 9.20038 -6.5313754 1.7768322 7.9981394 0.18002155 -9.955424 -0.6958345 0.2855248 2.1823552 8.6288395 3.6130712 6.753382 -4.910871 -7.233992 0.77137744 -6.973883 -1.6159275 4.70851 -5.633241 14.330501 3.9736378 -8.255829 -1.4593372 3.3643415 3.1346714 7.1159678 -2.3308148 0.65367985 -2.0770628 7.293015 4.781394 1.6045539 -1.0301796 0.58618355 1.5676984 -5.3943467 -1.0833673 1.0858451 -2.098819 -1.0049155 -2.0072985 0.63659203 -0.20057283 5.8917503 3.133172 0.556733 1.3292605 -5.219348 1.290709 2.7431488 -0.12727809 -2.2696147 -0.87214327 -4.165044 -5.8430667 3.8549297 8.748906 2.3239927 1.4532225 0.8996117 -0.09810181 5.1291385 6.8189425 -0.68462574 1.639521 -2.505286 0.33968574 0.29505378 2.2625878 -2.7015934 1.2198281 4.016526 -2.2554784 -0.4813866 -4.5311766 -4.5496306 2.5059435 -5.465209 -4.651852 0.20062506 -1.5436707 0.6852527 -1.1989509 -1.2208796 6.272602 0.73497695 0.08894397 -1.0109961 -0.31343675 5.245978 -2.7547133 -2.1985786 -1.6650273 0.82487494 -2.8199925 -2.3903408 -1.8859779 5.014755 -1.3595412 2.2937655 -0.8545603 -1.7770975 0.36498907 3.544273 3.7524724 0.9359759 0.66092014 -0.41737026 4.348416 1.7173935 -8.467019 -1.2418232 -2.5311992 -2.1238332 -2.3117383 -0.7383419 0.29548946 -0.6764972 -2.6688633 0.66010237 2.7786965 4.395469 1.0844028 1.8747023 2.2311165 5.796746 2.0563562 10.743084 2.5650816 3.4168317 -3.5220237 1.6817517 3.0310128 -0.1264047 -6.4349475 -3.8853974 1.854348 5.397112 -5.3315415 1.1194779 -3.4082031 4.4319654 -0.75926524 6.058971 -0.9165849 7.554392 -2.6746633 3.0174754 -6.2582216 -2.174432 1.3192586 3.0446248 5.1936393	N-(5-phosphonato-beta-D-ribosyl)anthranilate is an organophosphate oxoanion resulting from deprotonation of the phosphate and carboxy groups of N-(5-phospho-beta-D-ribosyl)anthranilic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an anthranilate. It is a conjugate base of a N-(5-phospho-beta-D-ribosyl)anthranilic acid.
44224013	0.43430427 9.068704 2.6034672 -0.5383363 1.3133606 -12.910734 0.7143481 1.8112061 6.2532077 3.0856814 2.4012814 -4.0672584 -5.187734 4.6032844 2.342888 -1.0373018 2.8715622 -2.967119 -16.037746 7.849426 -5.4371243 -9.4181595 -7.396081 -4.045089 -7.6970525 1.7914482 0.75557035 4.129607 -0.58770573 -4.2513704 0.55097216 -0.41888577 0.7158257 5.7923865 10.977419 2.4193294 -1.4334321 7.32711 -0.06402301 -0.89780354 -7.118064 1.671084 -2.601179 -1.4893057 -4.561445 1.1466199 1.113696 3.1954603 -0.5679813 10.382929 6.1526594 -0.2647576 5.674893 1.0085989 9.36262 -0.81750965 -1.2459188 4.4652767 -3.2010944 -3.7341852 2.0500822 -6.804669 3.8111215 6.7448344 -2.1901016 -0.2334435 2.4474587 0.3153117 1.1951474 -2.4844472 0.59592843 4.5195074 -6.7042804 3.8212864 0.09727013 -1.518049 -9.149505 7.5416164 -0.50388676 2.7364724 -4.0729165 -4.369013 -1.782316 1.3609043 1.3681118 -1.543732 7.9991627 3.2055783 7.4024568 -3.2941487 -1.2089515 -1.15014 1.2044601 -0.30723625 -1.1439102 -1.0092443 6.3667197 0.68465614 1.782563 -0.6158462 7.163683 1.8442608 -8.431137 -1.8682996 2.8882978 0.6893128 -0.23311819 1.9750727 1.9845929 4.044113 -4.8919587 0.47046715 0.27732748 -1.394872 8.853325 -4.2496395 -4.157401 1.945474 6.0762672 4.2684236 7.2456017 2.4667857 -11.218355 -1.3020127 3.4444964 -10.991102 9.789307 7.241649 -6.7265353 6.317214 1.8561723 2.508024 -7.3577185 8.517316 14.131944 1.2121606 4.675238 -0.9004241 11.257908 6.8836365 -4.6953464 -0.19191635 1.1440685 3.435107 14.760825 -7.5462346 -4.1771364 11.529779 -8.863161 2.8006535 7.654438 2.1326907 -8.400254 1.8657137 -1.3133144 5.2856655 11.432184 8.883463 12.895827 -3.6723518 -10.064485 1.0317698 -6.52427 -1.9767452 4.7927465 -2.2927253 17.655878 3.190046 -6.164326 1.0830367 5.630158 8.058621 5.4831753 -3.4230597 -2.5302703 0.11071673 10.892492 6.74047 -0.9454302 -2.2846413 -5.6199303 0.69878244 -6.7462234 0.18218428 3.3825676 -0.68042016 3.4647908 -4.1091905 2.2600942 -0.35387403 4.449852 6.272865 1.6814657 1.6541672 0.008714132 5.2106075 2.3638294 1.1110362 -0.9510984 0.027055934 -2.2383418 -1.2232215 5.41391 7.5974565 4.1521373 -0.3657796 -2.1608996 0.21770355 0.99051994 6.0135565 2.0786638 -1.1944953 -4.154954 -2.6530035 -3.5075681 4.4790177 -2.1231496 2.2690265 7.0681777 -4.3052096 -3.1951237 -1.0897617 -0.0025299564 6.4283285 -5.1217885 -6.3252134 -6.204424 2.4649048 1.1945815 1.9475197 0.9833154 3.2326396 0.23719573 0.49301016 -1.3640956 -1.412126 8.451909 -0.7752587 -8.050216 -4.1909337 -1.1269667 -1.1418886 0.1286596 -2.5958388 8.40837 1.3814735 -1.990327 -4.105056 0.37283382 0.33641768 2.8611968 2.3025267 -2.2430022 2.9284117 3.5418937 3.7005177 0.76477253 -10.501401 -4.3445797 2.5370831 -3.017123 -3.9219117 1.9843177 -0.9927834 3.2027962 -3.2811089 5.184444 0.1040426 5.021 -3.3946896 0.24929862 2.1392546 0.48078504 -2.782729 10.697467 11.719084 -1.4040054 -7.525855 4.1157856 3.2290413 2.4165945 -3.2285488 -1.2969599 -0.47535706 7.4371223 -5.930852 -1.880432 -2.3720634 6.8627315 1.3318068 3.1501048 -4.1751037 10.541984 -2.7288594 2.8110337 -8.069942 -2.8887079 -0.44005167 5.8328114 4.2158012	1-alpha-D-galactosyl-sn-glycerol 3-phosphate is a galactosylglycerol phosphate compond having an alpha-D-galactosyl residue attached to the 1-position of an sn-glycerol 3-phosphate It is a conjugate acid of a 1-alpha-D-galactosyl-sn-glycerol 3-phosphate(2-).
86583349	-2.7730887 2.0589461 -0.28465927 -3.258964 3.0560606 -9.614186 -4.8767414 3.5935855 -2.549284 2.100139 5.804128 -7.766181 1.1859381 9.367971 6.947152 -2.495032 1.925986 0.51549816 -9.880373 4.7623496 -6.4642954 -5.0784307 -0.09899525 -8.479122 1.2972448 -0.16563421 -0.31561562 7.0265965 -6.083867 -1.4163442 -2.4986274 -1.0687268 2.107295 3.8702002 -1.0449094 4.5385904 0.44803062 3.7471678 -0.7364956 -1.5231929 -2.6594965 0.6833087 3.0130835 -3.4902554 -1.6653101 -2.7265112 7.9842963 -3.73516 -0.23350838 7.517693 4.8924584 2.493046 3.554917 3.924264 -2.728485 2.113288 -6.5364695 -3.1318135 -2.8347194 -1.1304297 -2.689415 -1.9900744 -1.9755043 1.2344455 -0.8712309 0.31859714 -0.43401575 -0.79446673 0.29457307 2.9530678 3.0415206 0.4465719 -0.06837537 1.7889328 -3.2705808 -4.598871 -6.2778955 9.177555 6.6517973 7.2004886 2.882771 -3.9963167 0.41120273 -0.51975155 -0.3037131 -0.9670951 -0.6999726 -0.64991844 8.349935 -2.407127 -0.6098531 -4.947674 -2.0488496 0.13281615 1.9369826 -0.42801923 3.4575508 -0.7595116 -6.363584 1.7793193 -2.1430721 -2.944423 -7.2396965 -1.4076289 4.087996 1.9611273 -0.5581305 -5.5774546 2.6002398 0.8697033 -6.5437574 -2.8795507 -2.6561086 -2.0612497 5.6909375 -3.6779768 4.5482006 0.027557492 0.5257478 8.157407 4.172278 0.059669532 -6.525993 -4.5737014 8.627611 -6.7858653 5.066701 5.4706216 -0.66396075 0.7923523 4.329049 -0.14968325 -5.245513 0.49114537 7.177116 3.9425328 0.07484062 -3.7326958 4.2726398 4.459835 -5.2832556 0.01429785 -0.67131543 2.166752 11.471665 -6.8920135 -2.438551 1.3413455 -5.6774063 2.6276102 9.8743105 -5.332643 -8.04582 -0.5537835 -3.1305156 3.2961254 4.991251 0.76272476 2.0474555 -5.7357955 -2.2220879 0.23651345 -2.8669457 -1.7909906 6.5658846 -2.4756122 9.455464 2.2210097 -2.5648599 -3.7426407 2.0286984 1.8789798 6.5777216 -1.4244227 1.5955127 -2.2765527 6.4378743 1.4235992 -5.826183 0.27808127 5.4344983 2.0073106 -7.796719 -1.938427 5.411094 0.9023791 -4.3162875 2.059488 -0.50879836 2.2735043 7.7801967 0.4878549 1.1071315 0.34783044 -4.97623 -2.2539897 3.816393 0.63544524 -0.8171679 -2.5297296 -1.3243573 -9.932682 3.7348225 2.757308 -0.682974 0.31084633 -1.5416993 -0.6920623 4.9763856 4.219598 -2.7082043 5.1153755 0.67048395 -0.25903726 4.0183463 0.9082108 -2.9478934 1.5453548 -0.98022544 -4.120119 -0.049045905 -7.606808 -7.9069247 -0.91679806 -6.266929 -1.4419844 5.2357235 -0.18753368 0.26633227 -3.300246 1.9441992 9.866347 2.2369797 -2.198023 -3.2444303 0.31296295 0.70558923 1.4324985 -0.45857346 -1.0520983 0.8867714 -3.972985 -2.0065598 0.21565826 0.39534336 -1.9993945 4.59528 -2.0499325 -3.5635815 1.2021269 0.86241764 6.8283796 2.55276 0.4330781 -5.4250627 -1.3207393 3.1319976 -5.52071 -0.10808453 -5.8016286 0.20783712 -4.144347 -3.6652818 3.617205 -6.766082 -2.388114 -0.45185184 1.3754985 0.6492801 5.455572 1.1155968 -2.70701 -0.6879193 10.0127735 11.002351 -2.561366 2.5752006 3.3480473 2.6596045 -1.3496399 -7.1535497 -7.997936 -5.3310537 6.663955 8.199631 -4.906428 5.870241 -1.0183812 8.306034 1.2482309 3.931842 -0.5554303 7.379646 -1.9408281 1.1511374 -4.2348957 1.512778 -2.8188858 3.212694 3.9444916	Dihydroresveratrol-3-O-sulfate is an organic sulfate that consists of dihydroresveratrol substituted by a sulfate group at position 3. It is a metabolite of dihydroresveratrol.
146170788	-1.9384297 5.6632037 -4.4790845 -5.1215653 -0.4693923 -8.935968 -5.7282176 4.4307013 -2.3663054 1.9978722 6.1025224 -8.78756 2.164006 10.835747 5.0848165 -2.0235672 3.7314994 2.5033805 -10.602418 3.1158686 -2.5506516 -5.4675746 0.06518389 -6.203755 3.057658 -2.724529 -0.8569074 7.8504214 -4.305434 -4.040224 -2.053605 -1.0894504 3.66473 2.490474 -0.2084298 5.2334695 0.43490857 0.49094227 -0.052770182 -0.3005835 -1.2380794 1.8333229 2.3206656 -7.2318664 -0.11693171 -2.4350708 8.696175 -3.9047685 -0.9868351 4.291744 7.818464 1.059315 1.993572 4.7725787 -4.0070662 0.633339 -6.3499966 -7.444966 -3.145005 0.020508554 -3.8288953 0.0028683096 -4.3431907 -1.2262695 -1.502929 2.4893885 0.8890758 3.1428728 -4.77509 7.410837 3.247782 1.2879369 -0.024985798 0.99895054 -2.2504053 -5.270736 -6.534437 9.264311 9.495142 9.4632 2.1280708 -5.099743 0.91984993 -0.5197875 -1.5639039 -0.7903009 2.1524968 -3.3607714 10.047371 -5.660193 -1.4202828 -8.507066 -1.0965515 -0.35426423 -0.10375616 2.6512876 2.1839287 0.21054852 -7.8749104 1.4206326 -2.0238392 -7.294452 -9.959822 -3.518457 8.339573 -0.05280043 -0.66154927 -4.80524 1.4281777 -0.56960356 -5.1168685 -4.754339 -3.3917668 -2.8161795 9.608972 -3.1392405 4.1383076 -2.5221114 2.4947145 8.224655 2.0729077 -2.0531328 -7.138957 -1.3922576 8.890489 -6.25779 4.6305957 6.8774066 -0.5309861 1.5337296 5.9499745 1.107583 -8.046906 -2.1479628 10.883352 5.57536 -0.896647 -4.2808256 3.0256238 8.205086 -2.7519686 -0.8060083 -3.7685635 4.5078993 11.172651 -6.256948 -2.759782 1.085439 -7.2968745 1.0307549 11.655756 -5.151102 -17.623875 2.3694746 -3.6131775 0.57604057 5.6928835 0.9682816 -2.9740303 -8.893938 0.16220485 1.3046963 -2.9742804 -2.990025 8.141659 -4.2374163 12.397227 3.3112516 -1.9402951 -6.244265 -1.3432591 0.3895712 7.717533 -3.430914 0.8404314 -3.2694204 5.036716 -0.5767176 -4.3971076 3.870453 6.5019207 -2.4364011 -9.205873 -4.7545986 2.0651565 -2.249804 -7.8134727 5.6948843 -2.9052045 0.08318415 6.764045 0.32662904 0.862965 -1.2518371 -9.275137 -2.0708063 5.932146 -1.9263437 -2.2633305 -1.6542828 1.024258 -14.436027 1.4471027 3.1089165 1.7795076 2.2448463 -0.04321271 -3.625782 8.512169 3.1013565 -0.07415083 10.722865 2.2356691 2.6017876 4.969831 1.029156 -2.3542473 4.492427 -0.29222047 -4.25631 1.8119053 -10.625316 -5.078451 -2.613428 -7.8981204 -0.22458023 9.452675 -5.1389723 1.5900483 -6.931927 4.3995214 9.744826 4.3760276 -3.3546906 -3.6873367 -0.6893735 -3.9042919 0.03752373 2.6581035 -3.320428 -1.0456775 -8.217207 -6.6679482 0.9351585 0.30269253 -5.482448 4.828771 -0.6713594 -2.3585865 1.7333441 2.666799 6.873363 2.3387747 0.3531666 -3.326052 -0.4432782 4.6265473 -5.3251734 1.8203535 -7.157639 -0.6824409 -7.0739408 -7.6398883 4.72943 -8.048819 -0.3150798 0.39991683 2.678276 0.0027368823 4.4551673 3.7525659 -1.3805895 -0.46574426 12.9446125 10.420018 -2.2446647 5.698088 6.0890946 0.8648146 -2.2689273 -9.648366 -9.581626 -5.683333 7.6382213 5.322458 -6.66338 3.5540454 -0.03421773 8.405497 2.0595284 0.11584164 2.4287639 8.217235 -1.910105 2.6466987 -6.479136 5.332339 -0.8305379 2.305513 6.5838265	Atromentin(1-) is an organic anion that is the conjugate base of atromentin, obtained from the deprotonation of one of the hydroxy groups of the 1,4-benzoquinone moiety. It is the major species at pH 7.3. It is a conjugate base of an atromentin.
124202400	10.965203 24.354788 7.929985 -9.659617 6.164856 -27.170237 -7.9483147 16.922094 0.4399898 18.427553 24.329212 -17.726948 -0.02323284 8.699092 7.15547 -13.983726 8.229238 2.937926 -39.172573 13.020204 -21.376377 -19.862877 -19.60749 -21.688454 -20.640196 12.551595 5.181874 24.811777 -10.662897 -19.417477 -0.7918459 -6.312803 -0.09089556 18.356853 28.713873 11.403681 2.5231218 25.521206 -0.53136784 7.7554874 -13.23338 -6.1650825 -4.195397 -8.718862 -22.5811 3.1443112 7.986011 1.2806585 -5.5544252 11.563037 27.581503 1.7550848 19.306292 14.254509 21.468258 -9.514354 1.7716451 -1.6129501 -9.417492 -14.129686 6.781763 -18.49708 7.5544543 21.05774 -0.5286249 -1.0167961 9.308615 1.8305522 8.781567 -6.4529243 2.7029128 5.6478252 -22.298098 8.483412 -1.7120802 4.137317 -21.26695 13.970071 7.8998704 6.881936 -11.289162 -10.80198 0.26451373 14.297982 4.0719943 -2.448383 13.319585 8.32411 22.0882 -15.110338 -2.338719 2.7423246 11.999853 0.3475901 -9.810595 -0.88797027 15.420286 -0.6707166 7.5881925 5.5207543 12.471014 9.265814 -15.232346 -1.2552772 -7.269933 1.7864363 1.6109587 -2.2701514 11.428987 26.892653 -21.435566 -2.6770532 -18.434673 -6.025614 16.094849 1.2986947 -8.012047 4.310778 19.726974 19.619593 29.519287 -2.0775049 -23.329853 -0.49625626 18.573742 -38.081463 35.4641 24.613647 -5.807166 28.525826 19.788946 -5.7442718 -20.662497 21.547947 31.637978 -0.3305393 12.05131 0.39708936 33.72122 19.39004 -2.8770425 -6.533649 6.3873997 20.189556 33.840385 -31.306683 -7.2251096 34.34019 -28.074598 2.16693 14.871023 1.0524495 -29.750254 2.3185897 -7.6319847 6.7835593 18.872902 26.577995 33.0851 -13.326011 -22.482426 6.298434 -22.030561 -14.743937 16.31599 -11.311359 29.947746 19.511251 -21.410866 3.1707542 7.8378725 17.386585 10.903252 -5.2932014 0.37676612 -5.2028003 31.354862 12.620096 -3.3119555 -9.105237 0.6886673 2.5717454 -10.421428 -3.536607 16.556856 1.6680192 -4.398948 -5.3120875 7.0982766 4.120227 14.964013 20.067722 1.9414775 -2.627151 -5.8823743 9.176276 5.5733504 -0.28059548 1.3578355 0.9060495 -9.61274 -10.272357 12.839053 18.602274 6.254104 -0.23581742 2.6510766 -6.5183077 13.5630245 11.635644 -0.33750236 3.640008 4.201804 -4.422145 0.7272444 9.027519 -3.1333723 2.1354504 16.997553 -4.203744 -5.2020464 -2.3887508 -13.065762 10.379716 -27.551304 -8.219159 -10.993313 -2.4752545 -1.866442 2.17332 1.8037078 13.542383 -5.6980925 -10.110047 3.183619 2.2362041 27.409187 -6.9468756 -8.327359 -9.431481 5.6561966 -1.9790243 -0.7027636 -8.701594 13.233341 2.7254744 2.8519638 -6.7838373 -6.08796 7.293684 20.181246 9.090841 4.150117 1.7670252 1.6695883 6.2954884 11.56118 -22.84139 -12.888899 -8.996844 1.4906898 -12.0208235 -4.7771215 -6.0524764 9.103903 -3.3619409 10.22447 0.60921466 16.864286 -7.8090167 -4.3521233 5.201912 14.780574 0.22165477 22.19044 15.142806 -0.70094705 -13.274752 6.8768153 0.46532688 -1.6741624 -3.6811514 -11.423156 1.4656407 19.15895 -4.217785 -0.751843 -12.032883 14.526962 0.9061458 19.96017 1.5392193 20.016598 -6.318094 8.537026 -18.699408 -0.8544018 9.579745 6.3426547 9.949662	14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA.
5826	-0.9648841 2.7074587 -0.9548412 -2.3067338 0.4384145 -3.3062048 -3.4822738 1.0577126 -3.58083 1.186147 2.4320817 -3.4297268 0.5082044 2.4672394 0.8168898 -1.5707126 -0.40595132 -0.21670775 -4.320537 2.245768 -3.2099 -0.3491925 -0.9594065 -2.7827194 0.03971643 -0.047580272 -0.9387346 2.8587363 -1.0270424 -2.5451655 -0.5580158 -1.1554883 0.3931551 0.40004736 0.5040372 1.5329303 0.9323472 0.61009437 -0.37527686 0.9588954 -1.6342269 0.39893878 0.95296025 -1.7671261 -3.0974145 -1.7047354 2.4943697 -0.9748465 -0.73568773 1.5463585 2.9762244 0.6977452 0.22615762 1.0332857 -1.3760654 -1.1044093 0.03396467 -2.5145168 -2.4979143 -0.7256946 -1.4194292 -0.9985353 1.4245427 2.4910767 -0.78237206 2.163837 -0.37078625 0.21359824 -1.275706 1.2943553 -0.90004575 2.7175946 -2.2960258 0.12789471 -1.1110818 -0.0965192 -0.7874477 2.414059 0.90553045 3.8136597 0.21197587 -0.32868585 0.7761237 0.6969233 -0.8765204 -1.0730591 2.2085454 -1.2701381 3.5269237 -0.52620846 -0.8172567 -2.9814653 -0.6459141 0.2040739 0.098459214 1.0860362 -0.97657204 0.8857536 -3.7294278 0.11919182 -0.23680171 -0.2579475 -1.2538456 -1.4995836 1.2299054 -0.081367865 0.9282193 -1.4906243 0.37202382 0.10755029 -0.5608594 -3.6006236 -3.518478 -0.9128301 2.0706615 -1.6456794 3.029599 1.180533 0.40669465 2.3459914 -0.051434547 -0.19903709 -2.8079286 0.9510379 2.955183 -3.21059 1.7018684 3.5599444 1.2144591 -1.1199626 4.6367836 0.015841149 -2.9951541 1.1367054 1.8044829 0.5607202 -2.1654232 -2.0605288 1.1354262 0.29552037 -1.0495592 0.29843304 0.021318246 1.9649799 5.2958636 -4.194953 -0.15710647 0.7804719 -3.2609427 1.2024071 4.436263 -3.3057873 -5.644369 1.3853332 -1.031224 0.202732 1.0164573 0.72150904 0.7262559 -3.471402 -0.5687252 -0.35238162 -1.5973924 -2.5204568 1.984243 -1.2606275 5.3553853 1.4761795 -0.30425417 -1.4408672 -1.2410458 0.24552687 2.3042192 0.1044614 0.999037 -2.9225101 3.7768183 0.0923283 -4.876759 -3.3950164 4.403254 -0.08287442 -2.5009854 -0.6716361 3.266241 1.5470388 -3.0492404 1.4762452 -0.32159826 1.0718186 3.7096846 0.19303958 -0.4688897 -3.0208275 -2.157063 -0.88643044 0.8533353 1.1650214 0.21457306 -0.77102023 -0.36952075 -4.1954865 0.77426136 0.85111856 0.8278519 0.012098417 0.88834614 -0.9069656 2.8938015 1.1466371 0.045114458 2.5128124 0.20449947 1.101378 1.1742768 1.1295689 -2.2508304 1.9724138 0.4808551 -1.3630121 0.46486405 -3.831911 -2.4534914 -0.90544134 -5.007434 1.0712045 1.9227296 -1.0944935 -1.2030728 -0.052948013 0.8231515 4.788487 0.19259922 -1.479073 -0.013823092 0.09511009 -0.58877474 -0.24128775 1.0404844 -0.19992344 -0.4097309 -1.2239166 -0.09757344 0.14749075 -0.02420544 -1.513315 0.2406731 -0.81056523 -2.526082 1.2655619 0.7653151 3.1202168 1.3256809 -0.39647347 -1.9378136 0.39204612 2.1223094 -2.1895351 0.3525255 -1.7483071 -0.7350237 -0.94120014 -2.551865 1.3144073 -1.1086034 -0.38004243 -0.15978211 0.86228335 0.8411006 1.9430735 -0.018564064 -1.3107312 0.5008522 2.8154404 5.2234654 -2.4166744 2.0849762 2.7156243 -0.4580853 -0.92582077 -3.1710665 -3.8843935 -3.006448 3.7986841 2.906378 -0.94495356 2.3377197 0.27828526 2.1694417 -0.6970091 2.3621066 0.8459061 2.4402964 -2.2479553 0.1961554 -2.5918708 0.2885741 0.94177735 -0.59615064 1.9298351	(S)-amphetamine is a 1-phenylpropan-2-amine that has S configuration. It has a role as a neurotoxin, an adrenergic uptake inhibitor, a dopaminergic agent, a sympathomimetic agent, a dopamine uptake inhibitor and an adrenergic agent. It is an enantiomer of a (R)-amphetamine.
53239709	-2.1605604 13.956874 -4.741963 -23.237667 -9.855399 -26.249601 -3.3220916 13.205977 1.2023991 24.634634 18.36041 -15.281647 9.011109 8.854699 12.955467 -19.151125 16.945192 -5.9635205 -49.160908 -3.4532092 -6.019165 -29.951044 -22.104895 -27.929312 -16.917217 -1.4253224 11.183066 47.131454 -12.759417 -23.499004 -2.1763434 -2.3034976 9.400232 15.440904 37.98929 15.033646 -3.925792 22.751513 3.724503 1.1614981 5.739837 -0.4784608 -2.6794813 -20.353788 -27.002903 7.387743 0.1765403 9.937945 -5.053825 29.049353 28.213253 -12.599608 30.848042 26.899496 31.125875 -9.216094 -11.223014 2.9110808 -8.011373 -20.783377 19.023827 -21.906961 7.92845 34.101566 -19.813057 13.33265 14.2100525 -6.268895 24.015345 -4.601035 14.540901 15.593975 -47.318153 9.600026 -10.1062975 -3.7206125 -37.301476 15.237646 12.995927 -7.2209597 -29.858736 -7.8036933 -13.760935 15.457564 11.0106325 -5.6370063 10.755413 -2.8809893 26.56555 -8.755355 -7.1396074 10.792609 24.751696 11.978899 -6.95631 -2.6389198 25.949743 -0.5013408 12.809886 -7.9142075 20.47608 -1.9405518 -31.622257 -12.902945 -6.729742 12.716209 -7.6233897 -7.9393187 15.76256 22.754366 -20.368425 9.4418745 -29.523073 -3.2961771 5.301874 -18.346886 -13.318496 16.265846 23.281933 37.138027 30.016409 7.282783 10.713409 6.7858047 14.176283 -55.470306 42.897785 32.806007 -15.89228 32.8076 17.352211 1.2490926 -40.52107 34.398697 43.080177 -4.572454 2.0786414 5.9842463 66.325294 36.715252 -22.000973 -2.4337728 -3.598809 24.592705 35.658356 -70.138565 -12.259494 28.056353 -48.033466 6.218893 -7.3764653 2.5242538 -49.27408 21.568596 11.644536 -2.0641508 33.66556 41.186066 60.129463 -21.929564 -55.989 10.502833 -20.242786 -23.223848 13.0355425 -7.520591 29.661665 35.852074 -33.544174 5.8552575 20.07709 38.04131 5.622829 10.606081 -18.87256 -11.952337 48.148365 37.563103 -17.817629 -18.911108 -7.2865624 1.7504675 -29.025633 -0.584105 24.20336 6.7314515 -12.581258 -3.7521312 4.936174 5.8269415 10.414355 38.677193 17.20733 -6.808516 3.6873057 9.140588 22.720083 2.6224136 6.1938734 13.562769 -8.5722275 -2.235153 18.907106 28.572618 0.68583626 -5.2202497 8.451234 -7.986775 9.036619 9.789898 -14.284578 6.563842 -3.3394494 -24.997934 8.680207 2.282628 3.4037642 -3.3903131 27.769148 -6.3133144 -3.5723834 26.019077 -23.225407 20.473108 -37.40009 7.879212 -18.705204 13.307923 -0.48980162 14.140128 1.5424211 10.558586 -13.651388 -16.918552 7.732763 6.8207936 18.14097 -16.926275 -24.973343 -27.063143 -3.8628802 12.763048 0.35246393 -15.122919 1.7270403 8.373533 1.8286201 -6.5573883 -12.3726635 18.636864 14.012501 0.9210145 -1.7295558 9.526904 7.073954 0.024732322 15.611569 -28.978413 -10.903638 -3.420716 -9.025364 -32.401623 -11.530664 -3.1202226 4.8908215 14.918442 16.440266 15.227913 23.354221 -12.028251 -12.0422535 -6.1573462 17.167498 8.254965 14.213221 29.44252 -7.4188085 -6.0325565 17.12506 7.365456 -28.380127 23.34229 -12.515012 -3.452915 24.149117 -13.6244545 -6.427421 -7.406608 36.764835 20.118711 31.123468 -2.0056193 28.354519 1.5654082 0.83028316 -32.235954 -0.0652162 9.430648 16.406942 10.385526	2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosamine components connected by a glycosyl diphosphate linkage.
442583	-4.5890102 3.0690372 -1.00606 -1.2148541 -0.7010979 -7.3464704 -8.575037 0.09412193 -1.2331128 1.0918783 9.530682 -9.036483 -1.0327287 15.100712 7.3729806 -1.7436318 4.6133523 -0.12589166 -12.356412 7.6287565 -2.8870301 -2.2256134 1.2914381 -4.633997 -0.5288108 -1.5870094 -3.7821598 8.321222 -2.0122323 -2.9719682 1.3204116 -1.5352545 4.736134 4.178708 0.96113896 5.2585297 0.8454571 1.7923069 2.31215 -2.3138716 -0.5498601 4.2693996 -2.4988618 -7.340016 3.2617717 -6.087682 8.711499 -6.927719 3.0042622 5.264879 7.38642 -2.9461708 3.3344293 4.4612403 -1.0236847 1.3063018 -4.2904024 -5.290466 -6.3265014 -1.8776935 -3.1509073 -2.275038 -3.850108 4.206199 0.6436337 -1.882932 0.31050435 1.339389 0.2783375 4.712232 1.9698738 -0.39771566 -1.5893679 2.0259924 -2.3148744 -2.3965857 -8.379421 12.319323 6.6880593 8.913526 -0.47532386 -4.881263 0.89038974 0.469923 0.783714 -1.1758822 -1.6642181 -4.885343 11.5654955 -3.150362 -3.1741958 -6.883475 1.7011241 -0.43990523 3.4873617 1.5971401 1.411973 0.5275461 -2.026598 -0.5602452 -2.0343518 -7.6799164 -5.709976 -3.2194092 3.0004537 3.870733 1.361798 -8.343226 3.2202756 1.2559079 -3.869902 -2.7927876 -5.668602 -1.2362264 7.7275105 -3.1427803 1.6540761 -0.24133676 2.4386258 4.6693606 4.750442 0.42649865 -3.283226 -1.3655274 8.750849 -8.751516 5.992101 4.571796 -5.7668133 1.6410049 4.2715364 1.8316056 -8.592873 3.421531 9.8462105 5.206069 -1.891249 -3.2691126 1.3018316 8.017424 -4.126215 -2.4146912 -3.3885872 4.7622957 11.471689 -6.5333 -0.6979327 0.26765656 -5.4659576 1.0301294 9.305061 -4.063405 -14.514064 3.6234767 -4.2850103 3.1279886 4.915859 -0.23731187 2.428955 -9.388868 -4.8734827 0.5615823 -2.9933267 -2.9359467 12.041501 -3.7100964 10.579233 7.4950776 -3.728432 -3.0430763 2.775288 2.1946747 5.649325 -1.8387486 3.51311 -2.6626945 5.472639 2.0371609 -5.6399446 0.55345154 5.8029923 -0.28888056 -6.8005753 -3.3880103 4.1373043 -2.1789384 -8.062411 4.9406223 0.10897196 1.0686294 3.553996 -3.0844524 0.8111273 -1.441097 -5.5735173 -1.9467196 2.6044812 -2.8157592 -1.2098558 -1.3305806 2.1083019 -6.9051104 1.6308252 3.3630664 0.2930747 0.2460185 -1.5952091 -1.5707252 4.487428 3.1524773 -3.5973845 6.176775 0.70656043 0.38376814 4.5298295 2.3893054 -1.1615084 6.963123 -1.1356475 -2.8912902 3.5416372 -9.758317 -5.5793753 -2.964889 -7.011768 -1.391779 9.928889 -3.394643 2.113525 -4.9874816 3.7255876 11.32022 1.8840322 -3.4003935 -2.6144738 -0.37490904 -2.572126 0.43601024 -1.026064 -1.6352047 -0.17422831 -6.1113915 -4.8615413 -1.3918852 1.0125087 -2.1139328 5.5899296 -1.0462245 -4.208287 1.1319219 -1.2899283 5.426264 7.616655 -1.673783 -3.8342485 -0.6823659 2.5848558 -5.2603188 1.7042124 -7.580953 -1.9488143 -4.641999 -5.8670707 5.559393 -6.6692734 -0.8275142 -4.158699 0.77414024 -0.030958168 6.1146464 4.3238726 -4.956664 1.4461912 9.903412 11.288596 -2.5535831 5.5977926 5.587585 3.0479548 -1.8769872 -10.4178915 -7.4566503 -8.705851 8.907828 6.045736 -3.257252 5.8506784 0.16570596 6.5364175 0.10975459 0.9629472 1.4649818 8.314926 -4.0407667 3.691747 -3.0942545 -0.98701614 -0.8593987 1.0045311 7.1445236	5,6,7-trimethoxyflavone is a trimethoxyflavone that is the 5,6,7-trimethyl ether derivative of baicalein. It has been isolated from the plant Callicarpa japonica and has been shown to exhibit antiviral activity. It has a role as a plant metabolite and an anti-HSV-1 agent. It derives from a baicalein.
11681588	1.9737635 9.389228 -4.4592233 -4.1444254 2.4709258 -4.9240904 -12.612014 5.2390585 -3.801711 4.771599 6.807747 -10.200338 -0.92339164 13.006969 0.99178135 -1.7241344 4.630399 0.71804404 -10.674659 5.919138 -7.6308546 0.16821265 -6.5264163 -5.687269 -3.7801173 -0.100053586 -1.8793285 8.589847 -0.73781365 -3.93455 2.4669077 3.484888 2.837305 4.5433955 4.983323 1.191479 4.7552543 1.7010794 1.4612651 -3.8406954 -4.0447454 2.946027 4.038543 -1.9723006 -4.4761405 -3.0781202 7.9353113 -5.46632 -1.0825474 1.7695274 7.1998706 0.5217787 3.2898664 3.4324474 -2.4512782 1.0935211 -0.6661097 -4.7790937 -6.4384074 -1.6831656 1.9820027 -2.7161481 -0.5448962 2.5396798 -2.4344735 1.011456 -1.3766143 1.9301952 -0.9864266 4.198724 -1.556565 1.7289958 -2.4429162 -1.6125928 -1.8852568 -0.06818062 -2.8406494 10.097849 8.492641 7.211256 0.22011346 -4.782148 3.022736 3.8240924 -0.33552954 -2.7655168 3.8711991 -2.1302202 11.737441 -7.4227986 -4.6212945 -10.435229 -0.118263796 -0.40140218 -1.4463266 3.877044 -2.2262561 -1.7923397 -6.250877 1.9965737 -2.6591282 -7.0063605 -7.8296275 -2.1116817 6.092364 1.8661182 -0.36483243 -2.58114 -2.1525953 5.7145567 -5.056068 -2.3905854 -1.9828805 -3.8126 10.2972145 -6.8386827 3.4496307 2.2555492 5.915673 7.9089427 3.6150928 -2.9941885 -9.822707 -0.74733955 9.520792 -6.012427 11.920717 5.436677 0.13430862 4.6205187 6.640354 1.9712529 -11.809559 4.7879176 12.642763 3.309075 0.96430016 -3.3158367 3.9116943 7.421976 0.35209417 -0.83453727 1.3438158 7.3807144 6.9449425 -6.228885 -4.958085 7.5949354 -8.638107 2.8414807 8.101654 -3.565554 -12.069034 1.697149 -2.8347695 -2.4720778 5.771289 3.2628791 2.6883273 -9.149441 -0.5173033 -3.0240319 -9.947454 -3.5314245 0.8047281 -7.760955 14.198826 2.710194 0.7942479 -3.1506317 -3.668425 -6.669207 10.82326 -3.5395756 4.429961 -4.002296 -0.5692276 -1.7428558 -2.0277352 3.0045514 7.5132585 -0.07008797 -2.1622555 -3.1844864 9.089288 -1.5640073 -4.093501 1.2593248 -2.12022 -0.07594356 13.561073 -1.9317812 -0.080492884 -5.011221 -5.529812 -1.127501 -0.940448 -3.9303567 -0.45274833 0.51568913 6.9760895 -7.8751864 1.6689439 3.9873722 2.1719067 6.8929358 0.37336245 -3.5989273 8.484275 5.7963996 0.121730864 7.6082196 3.587623 8.036283 6.743968 6.3372364 0.18657792 0.88378197 -5.7833843 -1.9674551 4.864746 -17.47513 -7.6638007 -5.516452 -6.418199 -1.2260536 5.0843945 -7.168647 2.8079424 -2.8411133 -3.8378086 7.0656595 4.003026 -3.0150049 -0.99817115 4.092492 0.54305404 2.4248092 4.5550113 -1.6916478 -0.688319 -9.617977 -7.97239 2.5307255 -2.1811602 -2.2581449 6.862642 1.8339789 -5.363879 -0.70894945 5.276721 5.8411236 8.417501 -0.60413754 -4.726133 4.486106 4.7728195 -8.899652 -0.044844113 -8.768151 -4.9305882 0.20025073 -7.268249 7.008139 -8.817795 -2.478503 -3.3416882 0.32338107 1.8175623 6.900412 2.057737 1.594702 2.0502043 6.5004067 14.447699 -7.6344085 3.0200758 -0.23991583 -3.106549 -2.6505084 -5.562914 -8.745079 -2.9534812 5.7883987 1.3020267 -6.072784 0.5516714 -5.0046544 2.7731688 -2.8808615 1.3384974 1.2827926 7.440922 -3.4070232 1.8280289 -7.1204395 1.5172193 2.3623927 -3.2918882 4.55027	PF-670462 free base is a member of the class of imidazoles that is 1H-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-fluorophenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of imidazoles, an aminopyrimidine and a member of monofluorobenzenes. It is a conjugate base of a PF-670462 free base(2+).
25164052	5.848209 14.568832 -3.3140023 -6.215826 16.711899 -14.458438 -19.971642 6.78531 -18.065523 12.412079 23.005135 -18.533566 7.6583242 30.664219 12.334122 -13.644431 3.4334817 6.7526093 -21.521194 9.766677 -4.2129803 -4.0306273 -5.683101 -12.28791 -4.56958 7.267117 -3.7566028 20.697008 -6.540699 -22.478605 -4.6940575 -8.461843 2.6414833 1.6227155 8.979698 9.417961 6.3275733 14.323045 -1.7916132 1.4243059 -5.982268 -4.8926697 6.81959 -2.163011 -13.130403 4.78708 17.116375 -12.141389 1.4408832 -15.274021 14.060635 -2.6459522 12.149749 0.3097994 -5.6511383 -7.646432 -11.824057 -6.79911 -5.31653 -6.854838 4.687172 -4.0924697 -4.944288 7.650498 1.1194493 8.630553 -9.109623 -5.7174687 -5.574493 -7.969758 4.153419 -0.46248522 -5.5907974 -0.54697526 -2.6613252 -1.7504792 -18.218864 15.594569 14.111452 18.370892 12.214469 -2.7204843 0.9549038 10.953379 -8.679672 2.8846612 1.8706539 -6.0212607 21.012299 -6.365521 -7.215144 -10.54113 11.584325 -3.9248242 -3.9651964 5.9206543 -1.4854423 2.5843363 -13.699447 9.273184 -0.7015403 -7.6538844 -6.408298 3.3793766 -9.50483 11.168362 4.9296255 -11.609774 10.580684 16.07415 -8.326561 -1.6295736 -23.972464 -18.215168 14.28826 6.3558083 3.6867487 8.294905 1.2458925 21.82333 19.579243 -11.717645 -4.1418324 7.243163 20.3305 -40.106373 21.83959 18.069262 4.8761287 13.52317 11.734598 -12.929294 -15.498399 2.1545427 15.88653 8.9630785 0.62569606 -13.455088 9.113456 9.505718 -9.174104 14.838484 17.371948 3.3326638 29.674068 -14.909182 -7.6069093 13.624055 -14.184226 -0.04436622 20.588955 -17.584885 -29.222204 3.9398437 -8.995842 -2.3402872 -5.958966 5.9203477 20.977282 -13.825464 2.1883795 11.679802 -13.973555 -8.186737 17.442736 -0.8075533 17.992414 17.713911 1.3258772 2.241874 7.6434836 11.284904 12.116585 8.254782 7.6378155 -0.67679596 21.756453 -2.1215975 -20.090631 -1.856453 15.364514 2.7941706 -16.219011 -25.68441 12.624475 -2.2552493 -28.945194 8.595217 -9.046995 0.5147548 35.247406 8.181357 -1.5761065 -4.7010813 -1.9638438 -0.08926441 6.755161 1.9536018 6.1230135 4.775197 11.517511 -20.153828 2.111578 -4.6929655 11.1573 1.7007835 3.2118716 -18.653885 16.01283 -2.808938 -4.635011 15.282514 11.850193 2.7638087 6.8036337 4.1075845 0.33279 4.718763 0.42870373 -10.260389 10.364553 -9.645103 -16.105103 -14.066858 -18.350138 -3.6350121 -0.7672363 -12.089401 9.839011 -1.8134408 15.331997 18.06796 9.866321 -6.6970973 -0.14614111 -6.357859 -4.315178 -2.6024504 -11.901344 -5.668241 -3.0341265 -20.154955 -9.974861 -2.7104647 -2.203385 7.231675 9.526802 2.8759534 -11.146252 10.085277 4.3932123 29.656607 14.338463 -2.97378 -4.3340564 -2.9450057 12.888321 -2.3324606 -12.567025 -27.133633 7.1525936 -11.888907 -18.694513 -3.9150665 -3.9106593 1.0060639 1.7758408 3.7873125 7.648012 6.818907 -2.5604086 -8.428293 10.172442 25.204329 10.435726 1.94743 4.6597085 18.411266 -1.2216473 -11.743639 -15.536407 -5.488224 -14.467612 12.476041 8.239157 3.0053833 13.546433 -1.46412 6.279624 6.579246 8.703742 12.53294 11.785355 -5.426343 16.37587 -10.412673 -2.8834467 15.382105 10.627168 5.332722	BoBo-3 is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a BoBo-3(4+).
6307	-2.4342763 3.5078483 -4.830048 1.2990615 0.32538444 -3.9099183 -4.5359807 0.46148062 -0.41843164 -0.44433144 2.720209 -5.5745316 -0.506107 3.7931836 1.8431573 -1.3738905 1.6337662 0.8095961 -8.167549 3.0684521 -5.3956 -2.9940522 1.8630466 -3.4237032 -1.004952 0.84148675 -1.6597378 2.7031238 -2.941898 -3.8243015 -2.7736351 -1.8557891 3.6185715 7.145203 1.1837946 3.903796 -1.8896066 1.5664434 -0.13251716 -1.4200809 -0.0070776194 -0.49856377 -0.70347023 -3.7183702 -2.1846235 -1.8146969 4.835308 -2.1747708 -0.039967343 3.5243247 2.863025 0.117216185 4.761293 4.4054613 -0.883088 2.506755 -4.0069747 -2.564818 -3.91351 -2.077412 0.33675948 1.0180453 -0.06608277 2.2247248 -3.6258938 0.28232864 2.772553 5.519753 -1.3704748 1.9775219 2.3553743 1.9673743 -1.5014541 -3.3705266 -0.49345183 -3.8512547 -4.2548113 6.8927674 8.947188 8.269355 3.5690353 -3.5024264 0.036989376 4.5408697 -0.23514128 -0.4828784 -1.3175663 0.6471778 7.0087767 -2.70046 -1.2388554 -3.1335247 -1.2826074 1.6793287 -1.4086908 4.119729 2.5303967 -1.0023229 -3.3487797 1.7120719 -2.073141 -3.1061919 -6.4845195 1.0400401 4.923302 -0.3089074 1.1720206 -2.9805462 -0.065883756 3.6327736 -5.1391287 -2.6716492 -2.4495106 -2.4316554 4.405608 -0.23184139 2.702624 0.6346072 0.41688034 6.354489 4.197808 -3.3830242 -6.7222157 -3.7275746 6.63016 -4.451341 8.169988 0.4176863 0.48850727 4.8620515 4.6271324 -3.7102242 -4.594343 3.7102492 7.902057 2.216751 2.9653559 -2.6053295 2.596863 5.730493 -2.0549912 -2.5149703 -1.1445601 1.4657148 7.2095337 -1.8855247 -3.9513118 4.228227 -3.7502325 -0.69636834 5.1459446 -2.8891037 -7.671397 -0.88624996 -0.81580734 -0.8550503 6.844862 0.14977576 -0.3115991 -4.5750604 -0.22013354 0.14469245 -7.765492 1.0877906 4.3364034 -4.3323236 7.4874573 3.8713932 -4.777675 -3.304996 -0.8096003 1.2442284 5.7547703 -2.171422 2.0408816 -1.7491564 3.6555514 3.206114 -1.0894051 1.9549558 1.3602408 2.4553654 -3.5559475 -4.109127 4.7127213 -1.0291791 -4.443594 4.638257 2.7389383 -0.07412701 6.4241037 3.54169 1.5231643 0.80327743 -3.261004 -2.2623067 4.1956224 -1.6958892 -1.6533368 -1.5891521 0.9636369 -8.908609 4.6118064 4.2069135 0.8262213 2.6742892 -0.475466 -3.0840473 2.999122 2.405622 -2.0299938 6.5838656 2.855796 1.4010514 6.235309 0.7605541 0.12962441 0.48111773 -4.1063366 -1.1038221 2.4414415 -8.494168 -4.614283 -2.1231873 -5.3547654 -3.8377888 3.1903422 -4.8970385 2.697971 -3.4318788 2.6317792 8.248567 2.5297952 -0.8259926 -0.8360189 0.6680427 2.4669132 1.2676475 0.7289309 0.5574405 1.3422832 -6.588078 -2.400231 2.8097653 -3.030096 -3.0696082 6.339435 -0.81290877 -2.9056745 -0.3010406 3.4208424 3.9648566 2.3915195 0.23113145 -4.087176 0.40500483 3.1970966 -2.7360315 0.93045765 -5.2331095 1.1240199 -2.9082174 -4.9126782 2.9501534 -4.592547 -2.0310738 -0.38194728 1.8595788 2.1566284 3.9585958 1.800695 -3.2296212 -0.09988863 7.0371675 6.9404454 -4.886151 2.6536756 3.1467047 1.0118077 -3.7813053 -7.5280895 -5.0293264 -3.4193661 6.3358274 6.6767454 -4.168435 1.730394 0.547704 4.9722977 -0.49505457 2.2068934 -1.5059519 5.8389077 -3.3670518 2.747016 -2.3757598 2.2203302 1.0831556 0.5847409 2.0700336	Quinethazone is a member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 6 and 7 by ethyl, sulfamoyl and chloro groups respectively; a thiazide-like diuretic used to treat hypertension. It has a role as an antihypertensive agent and a diuretic.
6602426	-1.2228141 4.9306684 0.87703454 -2.6418214 -2.8941972 -6.307939 -1.8369012 1.1465235 -0.87129647 0.5546117 3.011012 -4.8137426 -1.5801923 1.3454479 -0.39757007 0.44155872 -0.58548707 -1.1750249 -7.6466146 3.241066 -4.1844664 -4.507909 -1.3733356 -3.7743518 -2.0595055 1.6646813 1.4034932 2.0122035 -1.3542705 -4.3245845 0.63226676 -2.8874812 -0.7532154 3.191763 3.228784 3.5886278 -1.5827721 3.2413127 -1.7833035 2.9160538 -2.9827635 -0.11468096 -1.2215352 -1.2684501 -2.5075948 1.2931879 0.013435762 2.6130638 -1.955974 4.515504 3.2343397 1.3304386 0.9548024 1.5197154 2.7407644 0.6017487 1.6181777 2.7659411 -0.7243961 -1.7204711 -0.15288334 -4.0852547 3.409523 3.9527566 -1.8808738 0.38780782 3.206308 0.66602457 -1.4904637 0.80954003 1.4097083 3.7623281 -2.299854 0.22190899 -2.4664102 -0.84743875 -2.6525161 1.2542471 0.5409198 2.3419368 -2.9615545 -2.8156912 0.087996975 1.8489063 1.9098914 -3.6918871 1.6619442 2.989832 4.709061 0.45623833 -0.3116204 -2.8434796 -0.38004294 1.70567 1.453602 3.3488417 0.15958844 0.74779975 -2.6227427 0.23566628 2.8480039 -0.023871444 -3.2696748 -3.5510178 0.60985184 -2.5040872 -3.5602908 4.1756783 -0.40779564 0.26612282 -1.153582 -3.0774593 -2.1246886 -0.90019274 2.0256076 -1.6206727 -2.0602577 2.5566134 1.8926876 2.7558794 1.1549911 2.0802083 -4.45881 -0.6069602 0.6259744 -1.4147861 3.4626498 5.447471 -2.5578156 0.49783826 2.1181145 2.5166879 -3.4940665 2.0354257 4.8949566 -0.90769297 -1.2580945 -0.44740427 7.35271 -0.10624513 -2.507106 -0.30289304 0.25239426 2.9341738 5.902478 -5.6896467 -1.2662187 2.369949 -0.8769753 1.0865122 0.7956615 -0.13068773 -5.359021 1.3967819 1.5936408 1.5240513 4.262009 2.9973109 4.0371943 -1.1697415 -3.420313 0.13472882 -0.84345144 -2.3337624 0.9265468 -0.43591556 6.5784187 -0.20686552 -1.004941 2.0679927 -0.08988987 3.8822284 2.082097 -1.4821028 -2.364141 0.9372287 6.7375093 5.5577197 -2.902371 -4.7726808 -1.0378147 -1.8903437 -5.1120896 2.084658 2.0392013 0.3066866 -0.023824178 -0.29978943 2.8764622 1.8496128 2.7349906 3.6067631 1.2907861 -1.369616 0.87904906 1.820402 2.0916033 1.3746536 -0.2525809 -1.4898074 -0.7166828 1.7240596 2.0505583 1.7407023 2.2724445 -0.786785 -0.5227614 0.0498207 2.056812 1.0453092 3.5343363 -0.5770482 -0.42303684 1.110834 0.21244146 1.9542484 -2.797826 0.099146076 3.7599044 -1.8925288 -1.176891 1.0107784 -0.17456034 3.1970003 -4.41641 -0.5940515 -2.2751198 2.8977244 -2.6966038 2.842691 0.94974554 2.1318207 -1.5818125 0.29496652 1.9223812 -2.740534 1.2106656 0.2593096 -3.4717185 -2.091168 -0.55397046 -0.44664168 0.8450685 -0.6631465 4.569118 0.0069696754 -2.1948524 -1.0897619 -1.5271323 1.4104337 3.7067497 1.8924307 -0.79482937 3.18428 0.07004517 -1.5131282 1.84242 -2.0022686 -0.6535223 2.1781096 1.051199 -2.852239 0.018160053 -0.6909924 -0.21962631 0.9269962 2.8260415 -0.13758159 3.3682835 -3.3721642 1.6342078 -0.28190282 -2.5959728 0.5345032 5.2681127 4.539951 -1.2625244 -2.932722 -0.0068237484 0.14140683 -1.2524846 0.667912 1.0795074 1.1125214 5.468199 -1.2075645 -1.4036238 0.93309265 3.7935526 1.6615916 3.1169941 -1.8524671 5.0037107 -4.965308 -1.3141136 -4.844923 -2.3024194 -0.022798967 3.4505777 2.0378654	L-arabinonic acid is the L-enantiomer of arabinonic acid. It is a conjugate acid of a L-arabinonate. It is an enantiomer of a D-arabinonic acid.
45259181	-0.8151692 0.53227323 -3.2492208 -0.7938676 -2.508817 -5.806655 0.44021434 0.67662644 -0.33398107 3.5829022 3.6996331 -3.1844516 -0.9529228 1.0814925 -0.8077949 -2.9022846 3.4514046 -0.9209939 -4.268482 2.5494554 -2.2675104 -6.2714796 -3.2503142 -0.6461673 -1.9469632 0.5087073 1.6978369 2.1363022 -0.93817216 -5.432089 -0.35865608 -1.5410138 0.67613643 5.721849 5.700432 3.5750008 -1.06318 -0.6196251 -2.1482947 3.036217 -2.4819322 1.5570822 3.7135148 0.20344873 -3.3054757 1.2048033 2.7576368 -0.6031835 -1.525684 0.26748884 4.5942554 -0.6853312 4.300188 1.5078725 1.4025033 3.185749 -0.70604545 0.53614765 -1.9460808 -0.6531408 3.8633127 -1.4705466 0.48025292 3.848192 -5.415332 2.0325856 3.5064466 4.250971 -1.0231851 -2.0110357 -0.74444664 3.0796618 -6.6833344 -3.2905338 -2.1525104 -3.9537196 -5.0516214 1.1858324 2.5651789 4.745742 -2.1896634 -4.31432 -0.8127667 4.279487 1.0911287 -0.20707947 0.95975983 1.5150391 3.5818415 -1.4974205 -3.410481 -0.1929372 -1.2638065 4.457303 -4.003607 3.2382777 2.2659113 0.9449675 -2.0974443 -1.2006679 3.2666473 -6.0724535 -3.481419 -0.5113493 3.088921 -0.9952092 -2.4000494 -3.5667937 -1.937987 3.5473146 -3.274833 -0.07570206 -3.9449782 -3.2680948 2.972301 -2.4652908 3.3945749 1.1910404 1.5683482 3.843854 2.3994396 -2.368679 -1.61689 -1.0886604 4.4990582 -6.1360073 8.296057 1.2297194 -0.573692 2.927324 2.4120145 1.067533 -5.672663 5.4391994 5.9819474 -0.30418184 2.419396 -0.43692362 5.441526 4.191158 -0.17745197 -1.0304705 -0.3566542 2.5129702 6.734128 -2.7459514 -3.6608078 7.0837755 -2.618381 -2.3106947 2.0875478 -1.3620862 -4.098449 0.1676713 1.202832 -2.6981394 4.8081183 0.68300015 3.7111268 -5.1435895 -5.258824 0.86292684 -6.6278796 0.40275043 -0.89965 -2.918304 9.992817 5.228117 -4.972969 -4.105341 0.31031764 3.0828137 5.0386353 1.3162236 -1.0864583 -3.9577334 3.488184 5.777741 -1.3876133 0.016848385 0.1890853 0.4043051 -3.16552 -1.9300017 -0.17571212 -3.4856033 -2.4485137 1.6931146 0.816602 -1.1636147 7.3973165 1.3276889 3.0342467 -0.33457398 -0.30863038 0.8457692 2.9930255 0.4973765 0.07786472 0.37203068 -1.5269469 -3.4300976 1.8837101 5.942375 -0.51181257 1.2599223 3.8180518 -0.76295006 2.3275688 1.119294 3.1298554 -0.44802123 1.2261536 0.99925965 2.154758 1.7732522 -0.8655597 -1.1340274 -0.5288981 -0.5387846 2.197469 -2.5304947 -3.428361 -0.3723377 -4.2780185 -2.2325687 0.040569276 -0.27502835 -3.8688812 1.5983936 0.3577927 2.5063846 -1.5850772 -0.29647925 -0.06977205 0.16241416 0.5183986 -2.6462119 -1.207516 -2.2430644 0.07085917 -1.3256916 -1.8363085 -0.68485177 -0.046657264 -0.8297514 0.9441554 1.6710876 -2.558802 -0.6759443 4.5376244 3.1411924 -2.86622 0.44032314 -1.0237175 3.0100837 3.8857627 -2.3848212 1.3104177 -1.3041922 -1.8126974 -2.6263616 -4.0686235 -1.515419 -2.1782255 -1.957027 2.3318474 3.7237496 4.9736524 1.3099334 0.38299632 -0.80992365 2.390899 4.145661 2.0780091 -0.5392321 1.5922316 1.3015525 -2.6941726 -1.390886 -4.2765875 -0.5935524 -1.1486712 1.9054071 2.1914299 -1.968358 -1.6324753 2.5615275 3.2185636 2.0091386 5.8341327 -3.6844618 4.7329745 0.1033061 -2.0588667 -7.149569 -0.4600197 1.9567397 3.087002 1.9200705	6-formamidopenicillanate is a monocarboxylic acid anion that is the conjugate base of 6-formamidopenicillanic acid, formed by proton loss from the carboxy group. It is a penamcarboxylate and a monocarboxylic acid anion. It is a conjugate base of a 6-formamidopenicillanic acid.
92753	5.3767114 19.865742 3.7622814 -5.250776 6.615621 -23.624393 -1.980256 14.131415 5.96455 12.606665 14.159717 -12.993048 -1.3667406 9.178493 5.832588 -7.3656 7.983342 -1.759716 -31.961914 14.7578125 -18.571459 -17.415869 -18.82103 -14.1259775 -15.745144 5.5359807 4.0001993 16.305017 -6.0772877 -13.747426 0.008249395 0.33200493 3.3111808 15.468467 18.252003 7.280617 4.5377307 17.416761 0.9153919 2.2850406 -12.467835 2.8407052 -4.892825 -7.92278 -17.834661 -0.04377602 7.5992126 -0.09246893 -1.9305907 9.890308 19.368412 -0.8572215 11.087316 10.65815 17.507435 -4.0704126 2.706848 -0.80393535 -8.522927 -13.062443 4.9925814 -11.3128605 11.723834 15.849558 -6.0034275 -0.70452976 5.8588295 1.7339478 4.8956556 4.539183 0.272754 7.7836423 -20.514118 8.500834 -0.13511902 2.7336898 -17.735672 8.937307 5.2241387 6.1327305 -7.513104 -9.1810465 -1.0947598 8.676071 2.0402021 -2.7369397 12.077465 6.037126 15.228508 -9.587686 -4.794828 -2.1545315 6.5034323 4.3675528 -5.9812407 0.123664886 14.469161 -2.5115483 5.73077 1.7749828 9.526113 8.031869 -11.331777 -1.7776122 -0.3454827 -3.0634234 1.3602958 -0.33268654 6.424104 21.30385 -17.184362 -5.087425 -11.424911 -2.632319 13.605606 -2.7278514 -2.440439 2.2409716 12.050416 12.240682 15.58947 -1.5294108 -24.535942 -0.38122144 10.827378 -19.75347 27.775835 13.978309 -3.7126834 20.254633 12.16773 2.0605338 -18.214733 19.775799 26.131577 0.97607106 7.403564 0.40475065 26.125696 16.757206 -0.9773912 -5.413146 3.928671 15.601518 26.307646 -21.475044 -6.7665834 25.005562 -22.795834 4.4643297 15.62419 0.39004922 -23.186886 4.0072064 -7.096643 5.3002124 19.589245 19.720688 22.708363 -12.368543 -13.428501 0.41684225 -22.180393 -9.017244 7.3600225 -11.185372 30.454903 10.881111 -15.968811 -2.8576674 6.9112554 11.413323 13.064796 -6.111603 1.5042604 -6.1733694 23.484978 9.45246 -1.0804343 -2.7025642 1.4563965 -2.8072639 -6.512613 -1.3854061 14.939795 1.2806032 -1.8542563 -4.256494 1.8588636 -2.8803358 15.476008 10.102837 4.134222 -5.030625 -4.425345 7.268869 3.2307158 -3.845819 -3.3475733 -2.0754826 -7.4708924 -10.520798 11.704381 15.827186 2.476158 4.243344 2.5824406 -3.5086138 11.661144 13.502875 4.824506 4.575775 0.14775358 4.2291403 1.639411 12.672989 -5.6895313 8.381795 11.661125 -0.96398205 -3.5047846 -9.0914135 -7.826901 8.144587 -14.849339 -10.065657 -5.6182137 2.421562 2.120471 -2.8551295 0.2525043 12.213813 -6.7292624 -5.006868 -1.0090292 2.3485732 16.63532 -3.8503013 -3.7062442 -5.6143603 6.1985154 0.9788318 -1.685555 -4.416758 11.628535 -3.1412082 1.3427231 -8.7659445 -3.7576559 -2.2787323 13.876916 8.196603 5.2011666 0.26854086 -2.5330617 8.264023 3.5761852 -19.395884 -4.682032 -2.5418673 -3.5286562 -8.682351 -4.816939 -2.3161988 5.8691907 -3.8768132 8.710525 3.1716657 8.316247 -6.2326617 0.48556656 5.9994802 12.665835 -2.6172109 21.967459 4.677659 -3.5740547 -13.004042 -0.41011083 2.610406 1.8800904 -6.125032 -7.360349 1.3995161 11.627105 -10.437686 0.2548538 -6.633806 8.431557 -5.935014 13.7401705 -5.0177016 14.928161 -6.1250267 2.1434617 -17.524942 -3.0147674 8.251001 6.3549047 7.4469833	Propionyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of propionic acid. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a propionic acid. It is a conjugate acid of a propionyl-CoA(4-).
9798284	-3.5155125 6.7103987 -1.4056622 -2.4300082 3.9133508 -4.9862595 -10.330891 0.79370975 -7.399909 3.8236692 7.427774 -4.5421095 0.460541 6.93182 0.7032587 0.2572457 3.1131701 -1.6917436 -10.078307 6.274355 -9.930475 -0.5103078 1.5875225 -8.531241 -3.2944608 -0.023018725 0.7354016 7.2616434 -0.21762662 -4.3304377 -2.341747 -0.2048675 3.1168709 5.3492537 -1.7573082 4.645976 7.9087763 2.9996781 -2.9223576 -0.004508614 -4.9997616 0.7796807 1.4380493 -3.4799898 -5.7063217 -5.5981946 7.7015767 -4.5700564 -0.05814559 2.4904537 7.261437 4.3645306 4.483409 -1.5193968 -2.3359928 -0.05502592 0.45471424 -5.027828 -5.5553427 -1.6712602 0.7696405 0.48475236 2.385697 2.5799932 1.4167475 2.5715165 0.6205309 -1.2194623 1.1475207 2.5964186 -2.6245997 6.6772475 -1.090055 3.6191323 -3.8291717 -0.97430426 -1.8175129 5.2333307 7.022356 4.168391 4.598477 -2.3199546 0.5995195 -0.4824217 -0.0377108 -5.3565383 3.3168356 -1.2299914 11.772269 1.1333927 -5.040757 -10.838485 1.7704042 2.464304 1.690696 2.2453125 1.2909838 -0.87527496 -6.200494 3.3364744 0.3295639 -0.73438084 -1.950654 -3.240991 -0.43252063 4.112563 -0.10427086 -0.9152875 1.6112286 4.7299085 -4.8396115 -6.324034 -4.5704713 -2.8705044 2.7737577 -5.2401824 -0.18823737 2.8023531 -1.1145425 3.4385755 2.9880779 -3.3273704 -6.2391396 -2.041172 5.1928635 -7.696415 7.0355253 8.100842 1.1393512 3.438002 7.166589 -2.5099177 -9.6757145 5.469071 4.70643 4.0563617 -4.36873 -6.1799874 0.9076091 1.1511205 -2.3497162 2.0658522 3.5356631 6.6830616 11.387247 -11.927641 -2.2519464 3.9152453 -7.7039685 4.001218 6.8611016 -8.0741 -8.0146475 5.849619 -2.006785 -1.590103 4.2801766 2.9578853 1.7206593 -6.628061 0.26218575 -1.8871727 -4.547029 -3.395557 2.1330492 -1.7946801 11.384226 2.7394512 -3.7284458 -4.4972806 -2.3854127 -1.2804126 8.046905 -0.2969424 6.8503036 -7.7686825 8.122437 -0.21339925 -9.025193 -1.996063 10.903685 0.79730695 -3.6166558 -1.6238029 7.9193935 2.3609617 -8.139585 2.5129201 0.80747503 2.8651085 10.784328 0.6226596 -1.7619929 -6.604781 -3.5556211 -2.717804 3.542664 -0.21014935 -2.089667 2.269111 2.1134658 -6.8063936 2.765494 3.120678 0.83611745 0.99235624 -2.2155273 -2.2441978 6.8125625 3.800493 -2.865056 6.478229 1.4587135 2.805199 5.6334763 3.9293911 -5.9247828 5.8090515 -3.1304982 -3.6296716 5.6964726 -9.184312 -7.3403387 -6.1477547 -9.081849 -0.022525653 4.93018 -0.077028155 2.0911875 -0.21154383 2.7987835 13.168759 1.771464 -3.577455 -0.88545334 1.944275 -3.0753875 3.1235695 1.8460366 -0.4136883 0.7751473 -1.7372606 -0.86983085 3.0410724 0.2161488 -1.893443 4.44704 0.66159815 -7.7140684 3.3139007 1.5697719 9.429053 9.06344 -1.2968405 -9.135508 0.15977974 4.0686593 -6.677323 0.46169263 -4.205684 -2.2175975 0.6507078 -5.1894717 0.84605956 -4.921603 -3.0568929 -0.68044883 0.52412325 2.381348 3.3085172 3.2750516 -3.048078 2.8202178 5.7797866 15.628786 -5.68152 3.0300174 3.8464026 0.004805123 -1.3147389 -9.872904 -7.018154 -9.364888 7.83703 6.014403 -0.92745805 1.8364604 -4.445491 2.5856254 0.79564536 4.5564775 4.3945756 8.066913 -4.3239384 2.8995442 -7.7719564 0.16509391 5.8838873 1.7186464 5.2056384	(R)-fluoxetine hydrochloride is a hydrochloride obtained by reaction of (R)-fluoxetine with one equivalent of hydrochloric acid. It has a role as an antidepressant and a serotonin uptake inhibitor. It contains a (R)-fluoxetine(1+). It is an enantiomer of a (S)-fluoxetine hydrochloride.
71768164	5.1681004 7.636254 3.7239666 -12.218124 3.2941709 -6.351413 -6.1146092 8.107489 -10.067045 6.2820463 11.769604 -12.718693 3.2926705 -4.103475 -2.7766843 -6.879134 -1.5011133 10.808497 -16.195864 -1.2893301 -8.308758 -4.04278 1.6557548 -21.771881 -5.403633 12.271331 -0.020855546 16.685549 -10.410312 -8.861109 2.3480294 -8.160939 -3.1061497 10.0804 13.192567 9.619191 -8.876932 23.85905 -3.906897 10.43268 -3.2697856 -15.061626 -2.4972067 -5.721605 -15.742179 -1.0904877 -3.9100258 5.009707 -1.1266124 11.162056 12.796713 6.362871 10.139948 8.971961 7.5136685 -12.662712 2.2660398 -2.7238405 0.13739264 -6.1261907 -3.5875685 -18.632263 1.0364046 23.065363 11.158993 0.6144303 -0.30984035 -3.8388677 8.365391 -3.63877 -0.60294807 -3.1492243 -7.9388714 10.359394 -4.1838827 2.2619736 -3.1629372 12.736349 3.0416572 3.5907938 -11.901716 -2.1476364 1.3615139 12.283174 3.6044633 -0.65933096 5.354267 5.672754 23.688251 -11.504308 4.1585226 10.548311 10.886973 -2.8919518 0.5091639 -1.7740173 3.1380467 -0.6901511 11.612744 12.8835 9.585095 7.2676487 -7.996278 -2.0133004 -15.919462 9.41237 4.2937045 0.17732358 5.8954372 17.039045 -8.257713 8.529431 -16.874249 -3.0541236 1.8300585 0.0059738234 -4.6282954 6.754664 10.816683 15.603024 21.055708 5.6503186 -9.784653 -1.0894765 8.242074 -28.742643 13.707148 19.268246 1.9762931 12.723066 20.564116 -13.416682 -6.699096 9.015892 12.190284 -3.8823042 6.6251354 6.102939 22.52832 0.71890324 -12.5697365 2.2119255 -0.06281403 7.1620083 19.134693 -27.345394 -8.439443 19.08522 -15.0436535 2.221433 4.65681 0.9918113 -11.37775 5.2703366 -9.308845 7.154805 9.211505 18.916443 26.556042 -2.5325396 -18.819078 3.8227088 -9.729664 -12.990189 14.755825 2.2175958 9.920906 17.1513 -9.40553 13.798572 9.261931 15.803632 -3.315239 1.6640145 -4.536211 -1.7597708 24.209366 8.231168 -21.286745 -22.055119 2.274465 3.218249 -7.6968193 2.0088236 12.321246 8.215376 -3.4959757 1.841976 9.220593 14.946427 2.2814617 22.131 -4.4288125 -1.4341042 0.20528299 1.9562812 2.1904204 11.853719 9.401089 3.9270144 -12.192754 -0.42844743 5.3996034 5.9269257 3.7638156 -12.681542 0.6404519 0.23753934 -0.61185837 1.1313381 -9.390137 -2.2328966 9.50957 -17.262566 0.27533 -1.7889553 -10.806693 -3.0548172 16.210838 -5.6718006 -5.3433175 11.349301 -9.571679 8.6349535 -32.537056 4.6765532 -8.788406 0.33241343 -11.146894 12.002961 2.2172925 4.3819427 -9.011475 -9.780036 2.002262 1.421554 20.486464 -0.07964167 -8.588573 0.379756 -1.2193985 -4.205329 6.7217736 -5.1023 5.430274 6.6305113 4.417063 -4.3376083 -6.654107 14.722161 9.405184 -2.3754926 -0.8154275 1.7588999 3.2431085 -5.7048893 10.497644 -13.945394 -11.481433 -7.062588 3.5115242 -9.635824 -1.431281 -8.10832 11.508728 -0.45953068 0.46424115 -10.903672 12.50467 -5.8867407 -9.440801 -7.6523685 2.7622757 3.6194768 2.0930352 20.944975 -6.9523025 -8.094505 14.150691 -6.7424006 -9.530884 -1.6241008 -7.643174 -3.6245027 16.524956 8.761252 3.9909472 -3.7749858 11.266779 10.574757 13.378706 5.1949725 11.677073 -1.0930432 8.389058 -11.773011 8.549711 -0.15112185 5.6411443 9.808065	1-palmityl-2-methyl-3-oleoyl-sn-glycerol is an alkylglycerol that is 1-palmityl-2-methyl-sn-glycerol carrying an additional oleoyl substituent at position 3. It is an alkylglycerol and a monoacylglycerol. It derives from an oleic acid.
45266545	7.9643025 19.506025 6.7027555 -8.070789 5.1151986 -24.413372 -3.9579065 16.280474 5.954312 13.202148 16.156456 -12.473236 -2.2882843 6.57851 4.7208986 -12.206906 5.3081136 -1.5298215 -29.667048 11.911043 -22.057627 -18.891872 -19.566587 -15.773244 -16.392057 7.8393397 5.1248417 16.34699 -7.9512024 -16.171442 -2.967978 -4.115495 2.9979563 16.038914 18.029995 7.5746946 4.564136 18.770527 0.14583303 7.094822 -14.574394 -0.10996246 -2.8095417 -7.9524713 -17.592545 2.0493786 8.35003 -0.56327695 -5.114079 6.648365 22.93928 -1.5905792 14.082521 11.414843 19.014088 -4.453606 3.7642622 -3.0082107 -9.855225 -11.181536 6.6294 -11.115491 8.656113 11.432654 -3.8767624 -0.7168007 8.748818 1.3345692 6.090149 1.5421828 1.5485892 9.1139765 -19.876745 5.653848 -3.4716394 1.1404861 -18.958668 5.669883 5.543789 6.0513787 -8.110486 -13.11507 -2.4356225 6.2081103 2.8360724 -2.4158695 11.600894 10.442119 13.560365 -7.3419967 -5.042407 0.14161193 5.278005 3.9666529 -8.697574 1.052556 15.656554 -1.965659 4.6320033 2.44339 9.655103 7.6132407 -10.704568 -2.4818516 -3.9430485 -3.8187673 0.48086798 -3.757482 8.044056 20.95133 -18.178108 -5.2702956 -12.0183735 -1.7186537 15.411394 0.67255276 -1.3919904 -1.2101059 13.355119 12.21199 19.521183 -4.23045 -24.744747 -1.2965022 10.808463 -22.317488 27.994324 15.673894 -1.4029901 19.85187 12.727083 -0.21141984 -17.197037 17.645128 23.967766 2.7080104 7.99197 -1.0536542 27.506258 14.896062 0.03719586 -6.369744 3.9869304 17.705898 26.8882 -22.37065 -3.6946933 25.782928 -21.03641 3.1483371 14.679673 1.9472893 -23.200806 0.22116666 -4.8060656 4.428673 18.79438 19.86316 22.01763 -10.355383 -15.244811 3.273235 -19.721785 -11.3918915 8.95648 -14.1962185 26.513113 11.384184 -19.189669 -0.46165985 6.908666 11.520499 11.235571 -6.9540567 1.9338714 -7.44637 23.147709 10.356817 2.1207461 -6.49533 3.4131289 -0.895921 -7.539867 -2.3594508 11.3102255 -0.09122546 -3.8762517 -1.9249871 3.0946207 0.39053342 15.814877 13.65944 2.3121874 -2.83859 -9.655836 4.2396116 3.204409 -2.6947064 -3.5339508 -2.8472025 -10.901971 -11.026707 11.509913 18.959805 1.9698842 3.8856795 3.4353 -1.7520789 13.828879 14.147131 2.2131782 2.791045 -0.7308606 3.443884 0.46162468 9.81353 -5.6579514 6.018228 13.291028 0.9441967 -1.8294876 -8.038179 -9.847355 7.8370395 -16.634558 -11.100575 -2.5079963 0.6125776 -0.057993934 -2.7515264 -1.9106915 12.97168 -6.689818 -7.226098 2.5927835 2.1270845 19.200972 -5.4689264 -1.1727649 -4.050028 8.958502 0.27173448 -2.4064012 -7.5637956 13.381964 -2.724255 3.3906279 -4.746931 -3.4305143 -1.5497464 15.079868 7.920206 5.30492 -0.06951153 -2.8755393 8.538642 6.045312 -18.938242 -4.3371744 -5.3660746 0.22556838 -9.150445 -1.729523 -3.2722218 6.529552 -3.2805545 4.8800793 3.9257588 10.274199 -7.239232 -0.83558214 7.7606425 17.055943 1.244523 22.692194 4.602415 0.5032659 -13.364003 -1.4766287 3.4525073 1.9512554 -6.7791643 -8.955902 -0.77363193 14.080073 -9.022505 -0.28512844 -8.084686 8.082934 -5.5348973 19.302492 1.1165992 14.995715 -6.60389 3.7974668 -17.156534 -3.6414573 9.26202 7.745564 8.081528	Succinyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of succinyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a succinyl-CoA.
70680382	5.8102255 21.94575 3.6043453 -10.160375 7.4897285 -27.875015 -2.7086716 17.746567 3.4547293 13.799825 15.573628 -20.264778 -2.2221487 7.9486957 4.5617156 -9.249424 5.283083 0.19448999 -37.37791 14.675262 -23.756977 -20.033808 -19.395754 -22.700165 -17.811592 9.8733 5.0043154 22.558683 -9.936398 -16.045996 1.3366629 -2.4790432 1.7265325 19.135994 23.033705 11.021287 0.7849885 24.745762 -2.754774 6.5517673 -13.510337 -3.0268466 -6.105007 -8.853243 -25.34516 -1.122244 6.094071 2.3389087 -1.7117448 15.0488405 23.138584 1.605619 14.404972 13.175124 20.43821 -8.755934 4.720816 -0.7014036 -7.953311 -15.688801 3.1444693 -19.15592 14.214298 23.566849 -2.8122845 -0.5241687 6.7549176 1.993433 5.770186 3.1286879 0.10642958 8.614429 -24.222305 12.397152 -2.4712071 3.0446126 -18.59627 12.725701 6.7057967 8.700352 -12.827064 -9.270684 -0.88766515 12.626182 3.8000731 -4.9597583 15.149956 7.999435 23.643753 -12.726798 -4.4632072 0.6446589 9.264221 2.8829374 -5.6310077 0.3791336 13.53508 -2.1349096 7.189141 7.2543716 13.1084585 11.330499 -14.47143 -3.1391273 -4.063135 -0.4250066 0.22792172 2.5235214 8.113468 26.421047 -20.640236 -2.8971996 -16.77916 -2.9528122 14.22196 -4.3967133 -3.187078 4.8450427 15.614338 18.746752 21.886257 2.2653995 -29.315853 0.118247256 11.381726 -27.72455 32.472828 21.413898 -4.8695226 21.97378 20.495731 -2.6515272 -20.617605 21.306292 29.317919 -2.7011144 8.801044 2.6770568 34.71912 14.634023 -6.5199394 -5.6577086 4.0095425 19.681383 32.77953 -30.90096 -9.239226 30.547525 -27.982729 4.682118 17.43869 -1.0053427 -28.072716 7.1394157 -9.920518 6.7500076 22.698563 26.097696 30.37916 -12.151451 -17.96168 2.0928688 -24.742525 -14.373856 11.256693 -10.45984 34.043446 15.509067 -17.210424 0.58287466 7.301795 17.191122 11.744601 -6.0137696 -0.466663 -7.939904 30.888546 13.101266 -10.344734 -13.151841 2.928198 -2.3558495 -9.226533 -0.76329255 19.491014 4.772324 -3.480187 -2.8719025 6.474313 4.7103972 17.58446 18.601622 1.2138916 -6.112906 -4.989145 8.059355 3.1744359 0.45558888 0.0839646 -1.290981 -11.029815 -10.5629425 14.19662 18.25997 4.2394238 -1.2077855 3.3534622 -3.863949 12.801476 13.652756 4.029138 3.314163 1.3905444 -0.6069844 -0.29330042 11.9657135 -9.713198 8.451343 16.769188 -3.9357114 -5.722555 -6.450801 -9.648048 10.350669 -26.688583 -9.274507 -8.812332 3.5024924 -2.7935236 3.4351346 0.10182291 14.27686 -10.691444 -7.9482403 1.3863621 1.1307474 23.10747 -3.3919685 -5.729596 -5.0203447 4.340017 -0.36626586 1.009941 -6.8657894 15.5833645 0.1679747 1.1124123 -10.717098 -6.707631 1.389341 17.801294 8.087883 4.539699 3.3075178 -3.1766515 6.417671 7.610804 -23.850826 -8.5805235 -2.6261244 -2.477648 -12.216256 -4.5112963 -3.896088 9.621588 -2.6480374 9.525189 -0.55866176 12.706754 -8.379491 -1.9896718 2.704585 11.535008 -1.3450147 24.318832 10.953092 -4.916937 -15.034672 3.2098255 -0.7926757 -2.6375113 -6.4684205 -9.281398 0.477524 17.60444 -8.427806 -0.39560482 -5.8867807 12.429273 -3.2886791 18.259754 -2.8308144 18.59784 -8.244654 2.3597949 -23.867342 -0.273148 8.03653 8.505547 10.385509	3-hydroxyisoheptadecanoyl-CoA is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisoheptadecanoic acid It is a 3-hydroxy fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a 3-hydroxyisoheptadecanoyl-CoA(4-).
25201088	2.1468816 5.434119 0.6784724 -1.8804613 -0.19802329 -4.491986 -3.394231 3.972517 -0.6379593 3.4839215 5.790778 -3.5143754 -0.040566206 4.0019507 1.5163046 -3.3314064 2.6287081 0.6125872 -6.0781837 2.3787043 -4.1589766 -4.0899816 -3.9714825 -2.5488992 -4.465372 0.423145 0.20916006 4.844202 -3.0762775 -2.7156208 -1.4626946 -0.81681573 1.3099313 1.7507973 4.034962 3.5994303 2.397255 2.5182896 -0.93156826 0.30783242 -2.2938023 0.076072365 0.012830092 -3.233012 -0.8735423 0.38475543 5.0242114 -3.5030186 -1.6189125 -0.14169024 6.0735154 -1.1680648 3.749988 2.1738615 2.419067 -0.74545383 -2.2252712 -3.2529862 -3.5835967 -0.86079496 0.38093856 -2.2064054 -0.47551668 2.3386064 0.6452725 2.1986396 1.7297106 0.43303114 3.1235018 -1.4208431 0.5745125 1.3449762 -2.5899808 0.7226693 -1.8881222 -0.34710705 -4.980515 3.980509 2.3225636 2.9370518 -0.6383496 -3.6578424 0.57938063 -1.7198598 -0.65153944 0.060097843 2.2694602 1.4414475 4.399665 -1.4726877 -2.4114463 -0.5934965 1.3941951 -1.0294341 -2.085701 0.70483494 4.0093365 -0.47932136 0.3987993 0.04134601 2.1469905 -1.1612313 -3.338781 -2.330874 -1.0476124 -0.54982007 1.1119143 -3.346515 3.7360501 1.3140516 -3.9680955 -1.4426556 -2.9117517 -0.5277732 4.407048 -0.35909683 -0.55191374 -1.8938286 2.319791 2.9732163 5.04244 -0.8397968 -5.3031573 -0.519151 3.2157288 -5.949939 4.958011 4.1839437 0.09387404 2.1645055 2.4627037 0.586119 -3.1280897 2.580977 4.3634334 1.6142694 3.0962553 -2.4359825 3.9105804 3.2320855 0.12778813 -0.31221578 -1.1409358 2.9264622 5.1787534 -5.5293956 0.8081974 4.7452517 -4.0610423 0.1704326 4.3971047 0.060401164 -6.153706 -2.2973802 0.38567808 1.463328 3.345488 3.2522304 2.6663861 -2.4716985 -2.9848628 3.0371892 -2.1381905 -2.394577 3.6853588 -2.3078613 4.979644 1.3469896 -3.615827 -0.90163964 1.5080885 2.912604 3.4478438 -1.9676799 -0.90881276 -2.2352567 4.0256867 1.3390597 1.9292504 -0.5039055 0.74253803 0.016151756 -3.7255037 -2.5473728 0.5916282 -1.0942465 -0.12292635 0.59708947 0.7676457 -0.10501257 2.4937482 2.1475098 1.3665336 0.4292522 -2.6836586 -0.3593945 2.2168322 -0.9188012 -2.403735 -0.6932881 -4.314958 -3.4330285 2.0154197 4.2147026 0.8703034 2.0245087 0.043649092 0.75715226 4.2535305 3.381012 -1.0061185 1.262624 0.71646273 -1.4078457 -0.36789617 -1.2672285 0.27566317 2.000232 2.389438 -0.2442649 -0.8471219 -3.2003865 -3.4146724 0.36591473 -2.1247597 -1.2724336 3.450468 -2.0506396 -0.92829317 -2.1902792 -0.4362393 4.4224634 1.2537649 -0.62823987 -0.7113112 -1.2452011 1.1714926 -1.7197707 0.6728852 -0.72148985 1.1520878 -2.0027726 -1.4997424 -1.5440085 3.540337 -0.28957772 0.35512626 1.8451748 -0.0005778372 0.9922631 1.3125186 1.6595442 2.0945148 -0.88701856 -1.3427427 0.011313766 1.2533059 -4.096374 0.16221711 -2.5709462 0.6583171 -1.8869581 -0.35080898 0.14116147 -1.6379257 -0.34550342 -0.89625543 0.4885732 0.67659307 1.5192702 -0.17576516 0.9085503 2.5239477 -0.015481338 5.77196 0.8434098 2.3252258 -1.3138121 0.86464113 1.874667 -2.3872094 -2.9305193 -4.787748 2.5089936 3.4931917 -3.1605527 1.6140856 -1.1898849 2.8365004 0.8254679 2.1770146 1.3315722 2.7983427 -0.63282573 2.172524 -0.93341935 -1.722576 1.5405047 0.6640407 3.1376507	4-(phosphooxymethyl)-2-furancarboxaldehyde(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 5-(phosphooxymethyl)-2-furancarboxaldehyde; major species at pH 7.3. It is a conjugate base of a 4-(phosphooxymethyl)-2-furancarboxaldehyde.
3036	-2.571339 6.1562552 -2.6970792 -1.9757291 1.741708 -4.9697313 -9.439008 -0.18648314 -6.1770844 0.023611363 8.045406 -4.124921 1.315424 4.399993 0.9994224 2.3813217 1.2065926 1.6898831 -11.710321 4.742388 -7.851585 -2.1660454 2.4166145 -5.827141 -1.0582902 0.13843262 -3.652595 8.042851 0.6701189 -3.7955608 -3.7018087 -3.471971 7.374325 5.575039 -0.51431143 6.9316764 4.9110017 0.6164009 0.4917895 0.79186344 -5.1551056 -2.508627 3.2830746 -5.4258747 -2.6727011 -3.1698174 8.9270525 -8.240193 -3.537034 0.30625612 6.0614944 2.839276 6.2013664 0.6447773 0.8635767 4.5029163 -5.115681 -3.7793403 -6.086179 0.14129214 -1.0502222 1.3091214 1.7095904 4.589409 0.09174138 2.825214 0.56622046 1.1199534 -1.5128134 2.9577787 1.0943674 7.6119375 0.5626081 0.32847822 -2.3312998 0.74218285 0.7421229 4.3636713 8.136055 6.4604406 3.7661247 -3.4311142 2.604739 -2.5450087 -2.5284314 -3.19246 2.503411 2.141299 8.68163 0.97460896 -0.6914631 -8.768793 0.33896545 3.4936705 -1.1695625 4.7333007 -2.9686122 1.410132 -7.654559 0.750786 3.1467404 -0.9433604 -5.7188344 -3.9494433 2.3835895 1.1199218 -1.0169446 0.37022987 1.3214924 5.058118 -2.9852216 -8.966598 -4.2993894 -4.853344 2.826189 -1.727714 3.7848392 1.802097 -2.4654355 1.9590029 0.5404814 -6.419406 -6.445755 -2.5789428 4.7072177 -3.54271 3.71788 4.5881095 1.0001769 1.2267263 3.9215593 -2.6749806 -9.651591 5.38678 5.4154887 3.784672 -1.6517467 -4.2166643 1.3341085 -1.0208725 0.44209835 0.22683045 2.8713233 1.3180205 8.072044 -8.827025 -2.6091342 4.780672 -6.2508116 0.0004582554 6.2909865 -5.7050047 -7.560318 1.258113 1.5490714 0.35862517 5.378138 -1.4213135 -4.852189 -4.1703954 3.169387 -1.7486154 -6.4393444 -2.3259234 1.4736493 -3.7659812 13.750224 4.493431 -3.3649526 -3.2884533 -2.5114007 -1.4623852 6.692164 -3.6326234 5.6540666 -6.680251 5.326487 -6.4818687 -5.3276973 0.65229917 6.8102727 0.92986846 -3.6350293 -3.035217 5.081232 2.607576 -8.883429 3.4916182 -1.3799715 -2.6434796 10.0841 -0.022637874 -0.7466913 -3.7844296 -4.8995395 -1.2634938 4.585269 -4.296953 -2.3806942 -1.8897959 2.2141693 -9.771167 4.448979 1.2403786 4.1799173 1.1817284 -1.9318566 -2.739355 6.0438538 0.27660683 -3.8850296 8.325266 4.1553082 2.4542248 5.7481728 1.511219 -4.3410006 3.1902056 -1.8101305 -0.40758586 6.2048144 -11.239927 -5.609882 -3.4929163 -5.7107043 0.01876595 5.4388013 -9.272783 3.572688 -2.6704118 5.402636 9.809117 4.710188 -0.58757293 -1.4909995 0.99370915 -0.8086289 1.2461233 -1.5194545 3.0252874 0.5411433 -6.0624676 -1.131679 3.6435072 -3.700437 -2.3482761 4.861317 1.326679 -7.7175837 0.8957953 0.68128604 7.3133564 5.925582 -1.4733678 -6.569315 -2.2295215 4.039717 -0.13376895 1.5931834 -4.5820475 -1.2183019 1.8429396 -2.7055109 3.1923382 -5.5891743 -3.7001615 -1.231548 0.8638006 2.029759 3.5247538 2.2206488 -3.8170373 0.54576874 6.257852 12.942922 -7.529493 2.6519527 7.328286 -3.3818848 0.13876702 -9.551559 -9.039835 -7.0206285 7.1433783 0.9668118 1.3338177 2.8457265 -2.5965233 2.118885 -1.7828488 1.7010806 4.722336 2.9362218 -6.9023285 5.152987 0.18381679 1.36115 7.863824 1.4662731 0.559061	DDT is a chlorophenylethane that is 1,1,1-trichloro-2,2-diphenylethane substituted by additional chloro substituents at positions 4 of the phenyl substituents. It is a commonly used organochlorine insecticide. It has a role as a bridged diphenyl acaricide, a carcinogenic agent, a persistent organic pollutant and an endocrine disruptor. It is an organochlorine insecticide, a benzenoid aromatic compound, a member of monochlorobenzenes and a chlorophenylethane. It derives from a 1,1,1-trichloro-2,2-diphenylethane and a 4,4'-dichlorodiphenylmethane.
369617	-5.7103972 4.694523 1.1748227 -3.392499 -1.0471859 -9.671808 -7.4995956 -1.1513572 -3.2065094 1.8220376 8.989694 -8.02448 1.1683242 10.233132 5.366483 -1.2660006 2.297095 0.4996976 -12.67741 8.288938 -2.8094287 -1.1468334 2.3564405 -7.4411926 -1.9447137 -1.4113541 -2.0345716 10.248115 -1.3009877 -3.1726406 2.7978337 -3.518509 3.1203103 4.0960217 0.53528476 5.183359 1.140055 3.6747959 0.45353094 -0.68138427 -1.4907619 4.673609 -1.7250876 -6.8841085 1.2951047 -8.369196 6.613121 -5.220108 0.7027867 4.943649 8.292811 -1.8735423 3.8084083 2.9069362 0.26437423 -0.26032713 -2.5139942 -3.9903855 -5.7393007 -1.8795581 -3.6892905 -2.302006 -2.4281306 5.819945 -0.29022777 -1.7446113 1.6210206 -1.1567217 0.9311816 3.8384006 0.29834357 2.4701173 -1.5767756 3.4745111 -3.4311247 -1.2258178 -8.043299 9.283484 5.681741 8.410637 -1.262878 -4.839627 -0.39543563 -0.35837373 1.2656374 -3.4481072 -1.4518626 -3.3830671 11.796471 -0.61273414 -3.4201589 -6.1352615 1.8423194 1.6166574 4.0759897 2.9534516 2.0828025 0.1305589 -3.2641325 -1.2750468 -0.27319112 -5.039295 -5.992961 -4.905158 1.105108 2.9524636 0.20983684 -7.566016 2.5142877 2.5870488 -2.389595 -5.008704 -6.7897205 -1.5922382 7.539361 -2.4722419 2.6911843 2.4676242 0.5137387 2.869082 3.956063 -0.07522575 -4.125005 -0.3424459 7.471466 -9.731977 7.132046 6.5114264 -3.748302 1.5657372 4.760501 1.529395 -9.488486 3.7333562 7.791158 4.6329317 -2.5143976 -2.700771 4.0413513 5.4581637 -5.2702823 -0.6924474 -2.2961414 2.8886554 11.625986 -9.962634 -1.1058512 1.4728916 -4.830943 4.16449 8.14017 -3.3730829 -13.294848 3.8579786 -0.672455 4.66296 5.8285837 -0.12323383 4.4138613 -7.690321 -6.350172 -1.1993634 -2.711709 -2.8599248 8.322246 -3.8279786 11.1133585 6.7795243 -5.0941396 -2.1152866 2.4878218 1.2065187 5.476599 -1.0442542 3.9986012 -3.4617178 6.842882 4.6484146 -7.869868 -3.1587102 6.1065927 -0.45539415 -6.117406 -1.7176566 5.114763 -1.0436347 -7.021893 3.5497344 0.87710327 2.5476632 3.3196955 -2.3110344 1.4129727 -2.2591588 -4.4265447 -0.44633853 4.3399906 -2.3668818 0.84189093 -0.49800998 1.5365767 -5.5364103 3.7410061 4.938638 2.5251896 0.11512294 -1.599297 -0.19432634 5.292334 4.756462 -2.268147 4.5725822 0.056242257 -1.1381127 3.8739572 1.8216745 -3.063041 5.6208067 2.7786582 -2.3599296 5.0276594 -6.809981 -6.4887 0.6739913 -8.304509 -0.8498835 6.2115874 -0.12309198 -0.37863293 -1.52464 3.2039049 10.538466 -0.9249419 -3.9206176 -0.7655971 0.8810476 -2.3109293 1.0597554 -2.28257 -0.94619364 0.120542735 -2.7005951 -1.0272038 -1.7194841 1.2393963 -2.0644982 2.329861 -1.2127323 -4.6259923 2.6602492 -0.20591322 5.6882114 6.6512017 -0.9212339 -4.056676 -1.4687438 0.6734699 -5.087984 1.0684948 -3.5332518 -3.056286 -4.9420466 -3.6875336 3.3028924 -3.4972951 -0.87508035 -3.7931607 2.2522964 0.017385758 3.0290005 2.1865551 -4.463261 1.4993389 6.688575 11.736133 -2.8362584 3.53867 4.349596 2.869404 -0.0951636 -9.427427 -6.2321296 -8.447259 7.1023593 6.6315703 -2.8938618 6.093937 -0.6894099 5.46792 -1.85551 2.7846282 2.4117665 8.650874 -5.6623297 2.9720426 -4.4554887 -1.7945554 -1.2466347 3.069059 7.924479	Veratrone is an aromatic ketone that is propanone substituted by a 3,4-dimethoxyphenyl group at position 1, a hydroxy group at position 3 and a 2-methoxyphenoxy group at position 2 respectively. It is an aromatic ketone, a dimethoxybenzene and a primary alcohol.
5280791	12.940537 9.8468685 1.2913688 -13.510076 -10.8652935 -8.968594 -15.413912 2.1301343 -12.877368 16.303736 27.385155 -11.009194 15.784754 12.366077 10.024493 -13.034902 15.919386 -0.53854287 -20.966526 2.4603994 1.2377497 -11.431277 -7.246099 -13.140916 -14.558151 0.0039321333 14.605841 31.004108 -6.180838 -16.27908 -3.0724132 2.6632576 -4.2035217 5.704469 24.890696 8.882088 6.648986 0.2730706 5.1992965 1.6729985 7.3777647 -0.8482361 5.4696417 -8.832677 -1.9620026 8.864766 -0.9704091 -3.9252982 -1.1112047 -3.5501685 14.61683 -0.014521256 1.5254872 7.529995 0.89173543 1.2862202 -7.173543 3.5143378 2.4776998 -7.5675387 10.706678 -2.8643818 -3.6004913 14.86134 -5.201241 6.1585474 5.2497416 2.0329 10.302015 -13.038784 14.043277 0.4654017 -21.578636 -2.9056435 -5.9842 -3.037854 -15.716896 13.346774 10.735903 7.61823 -8.121817 0.5612813 -2.007648 18.21039 2.0063405 -3.2992108 -9.919615 -10.942553 14.182058 -5.099016 1.5533063 0.77105975 11.184936 5.0221457 -2.634457 3.0874028 2.1598504 -0.7829288 -5.5293527 -0.24323948 9.242894 -11.11014 -9.606302 -2.2862315 -3.539843 10.503261 -4.976653 -4.5984674 6.255646 5.601651 -4.7588506 5.815071 -19.282724 -13.967261 0.7655909 -9.14054 -9.150421 11.930533 8.896119 20.130468 13.531593 -2.522118 19.628256 2.4331605 10.66391 -24.358332 14.840137 9.839892 -4.207111 13.434699 3.9010942 -3.1349444 -18.948755 8.176094 12.016415 -4.5140667 -1.7785074 -1.3054485 25.873812 17.850142 -4.0428724 0.54510117 1.798173 9.931346 9.204687 -34.06896 -11.8926935 9.14295 -9.793169 -6.632266 -13.403886 -2.0717008 -18.067654 10.615241 12.471911 -10.951523 -4.832327 13.933046 20.264143 -10.190414 -14.599947 12.98171 1.2348361 -10.882489 5.339435 3.72875 2.734884 19.917374 -9.89601 -0.4854483 0.34967518 21.757387 -3.6398094 10.871612 -9.851903 0.52769315 12.731309 10.885967 -4.259765 -2.70061 3.9209616 -0.6696021 -17.042225 -3.8547466 2.9408827 1.3502861 -17.415293 3.1376498 -5.134922 0.4295424 8.033518 15.451618 10.324977 -8.1796465 12.598819 9.665312 18.740503 -7.972832 10.680605 9.135581 9.45862 5.316728 1.8925543 5.9714174 -4.720098 -4.1101065 7.7088857 -11.621019 10.295295 -4.89689 -4.235507 7.8845305 8.445171 -7.7268414 10.682805 -5.300851 6.3087506 -9.040119 4.6228538 2.3577406 4.4485846 12.283991 -12.626028 1.9250412 -11.072137 9.340251 -3.4078891 2.30822 2.4620397 9.687844 0.9692735 7.7560763 2.0242708 -10.170986 3.2353485 -5.826857 -3.934904 -12.048302 -9.468286 -19.169012 -7.2944736 3.1595137 -1.8686543 -6.721535 -6.1598377 11.345363 -4.9907546 4.5571375 -8.346409 9.82281 3.5714953 4.83436 1.982301 1.2986441 0.84299594 -5.518231 10.049507 -0.077268496 -4.5195065 -8.5731945 -2.2774043 -9.604835 -12.646874 -1.7763821 -8.152165 11.773943 13.563015 5.1814003 9.31583 -3.040757 -6.546301 -7.7189755 2.872971 9.985285 -8.084871 6.4464555 -0.92778116 13.293213 5.152686 -3.2166517 -21.656765 19.4776 -7.609579 0.13872032 3.45604 2.4268012 -3.515349 1.961676 11.575506 14.355627 9.165502 6.9510484 3.142453 4.548258 -6.030326 -8.000352 -0.75025606 6.6741796 4.879993 5.137342	Gamma-carotene is a cyclic carotene obtained by the cyclisation of lycopene. It has a role as a plant metabolite and a fungal metabolite. It is a cyclic carotene and a carotenoid beta-end group.
443774	-2.1709769 4.4541397 -3.9375472 -2.4673355 -0.71589226 -7.1991763 -6.7130885 0.63199854 -0.52545464 1.8709424 6.153396 -7.1300783 0.06829346 15.554182 6.917463 0.0015859884 8.329821 1.2611558 -13.729734 6.1744795 -3.828281 -5.1638174 1.7048141 -6.1823244 1.2244667 -0.11693816 -1.9384277 10.463892 -2.4050126 -3.0264704 0.5570111 -0.2705219 5.002899 5.815708 3.102601 3.5021582 0.1694951 2.6638355 -1.4946307 -3.4635782 -0.6491848 3.4767215 0.5801495 -8.714511 2.0334694 -4.8491817 9.049199 -4.3859453 3.7493935 7.4787645 5.820674 -3.0290904 4.3569307 3.7872467 -2.0033712 2.2960827 -6.5511627 -5.113861 -5.370311 -1.0163872 -3.071278 -0.78363484 -2.6272182 3.919727 -2.3546627 -2.3252656 -0.17154911 5.087724 -2.2090647 3.6280663 1.7004349 1.7723109 -3.1227343 -1.4424771 -1.1162864 -5.5014124 -8.559316 11.453704 10.534315 10.594466 0.33222073 -3.8350468 0.5537555 2.0022967 0.31102931 -2.4854963 0.16883624 -5.8058505 11.108216 -4.979428 -2.8262446 -5.4208097 -0.9797769 0.84429854 1.5513875 4.7768 -0.122509696 2.5825174 -4.22451 -0.5636357 -0.07179938 -10.847724 -8.542908 -1.5297409 8.221424 2.3138573 -0.722291 -7.0910635 1.3676971 0.09399966 -4.6989346 -2.9772952 -3.7078147 -2.6946466 10.622668 -6.8999205 4.4455633 -0.3630179 2.9602396 7.0119853 4.1601963 1.5000441 -5.684201 -1.7750748 10.788421 -10.110247 8.326292 4.338939 -4.7573624 4.5458302 4.5109763 1.2526983 -11.4124155 1.8006701 12.532253 6.088565 -1.4692781 -2.9962575 3.9585772 10.999031 -5.467042 -2.8513696 -3.6741848 4.5677924 10.38882 -6.3598742 -2.9379065 2.7250118 -8.801206 3.0178046 8.352135 -4.0359464 -18.03114 4.2706676 -3.8747506 0.5269317 7.5168276 1.2025363 -0.301319 -10.809413 -4.4422107 0.7680822 -4.238094 -2.900922 7.197262 -3.9915988 12.388508 7.594619 -3.6136494 -4.846032 -1.0349033 3.3206935 6.442295 -1.5793265 1.595496 -3.4549763 3.523954 3.9816144 -4.2815747 3.374267 6.3926153 -1.4521949 -8.050736 -4.200495 4.392537 -5.124757 -7.62449 4.520401 -0.28892317 2.3946562 5.40986 0.10871566 0.78463113 -1.2053984 -7.001144 -1.5120878 3.0732036 -4.306026 -1.1581022 -0.23739564 4.4509134 -9.414441 3.54565 4.1780562 0.45386603 1.6785839 -1.9535028 -2.732311 5.6150866 2.4729815 -1.1945394 7.912932 0.15739779 -0.22960809 4.65304 2.4770992 0.47257102 5.049893 -2.19632 -4.057807 3.630717 -10.365785 -4.514576 -3.120814 -7.905249 -3.484335 6.1305466 -3.9847386 1.8125476 -5.441631 5.2092805 10.057187 3.1111078 -2.865494 -3.9217117 -0.013257341 -2.4660268 1.2184682 0.51066124 -3.558388 0.7897718 -7.3891683 -5.007305 0.12020111 -0.002244357 -2.7051039 4.221886 0.21973726 -1.5401765 0.60916877 1.8707937 7.1689343 3.9560878 1.4577388 -3.0940652 -0.013812944 3.913519 -7.475702 1.6528972 -6.4395733 -2.453475 -3.9082568 -8.953187 3.6886055 -9.670968 0.15275696 -1.0768478 0.33192602 1.7877252 6.541909 3.473853 -4.6549153 -0.053313576 11.01703 9.594754 -5.761495 4.626534 5.5186195 1.4250455 -2.7834024 -12.991133 -8.620755 -7.3456626 8.524403 5.3107653 -7.7925014 3.0962622 -0.1488792 9.923696 1.2353142 -0.43032968 -0.3479153 9.901003 -3.7879593 0.69705063 -6.2900076 2.4097633 -2.2941706 1.6672525 6.0992126	Dioncophylline C is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 5-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl group. It is a naphthylisoquinoline alkaloid isolated from the roots and stem barks of Triphyophyllum peltatum and exhibits antimalarial activity. It has a role as an antimalarial, an antiplasmodial drug and a metabolite. It is an isoquinoline alkaloid, an aromatic ether, a member of naphthols, a member of methylnaphthalenes, a methoxynaphthalene, a member of isoquinolines and a biaryl.
53356732	-5.8559885 13.2673435 5.7469654 -3.717024 -3.7281222 -33.658245 3.2129407 -1.8223176 17.419949 7.9302044 2.094866 -8.308098 -15.272575 8.675559 6.939109 -1.3897645 10.412896 -14.168861 -39.374203 19.883617 -11.0217495 -29.77831 -19.59147 -9.33105 -12.674572 4.8855085 6.967545 12.341378 2.3240838 -12.7627125 5.7461495 -7.4397426 2.7141514 16.559683 27.131899 2.9856977 -9.467791 17.940731 1.3852926 1.2941548 -18.361992 9.037544 0.2317392 -0.1297397 -6.6782064 -0.7496505 -1.9973093 12.943035 -5.41071 34.082005 14.601067 -4.846995 16.992092 4.751961 23.693478 2.653168 -4.4260287 20.814981 -5.841364 -4.582744 10.50475 -13.579497 4.4120474 14.281681 -12.454758 -0.61099875 11.647822 6.595954 -0.49645567 -11.392865 1.2483011 8.091556 -21.329617 5.205307 -0.6704098 -9.9033165 -27.509521 17.799257 1.7394304 6.416995 -19.043941 -13.416218 -8.671242 6.829906 11.452499 -7.7483053 14.098959 4.917726 16.120369 -3.309357 -1.8940392 -1.1109322 -1.1410853 8.659411 -3.8139212 -1.2516273 14.229559 3.5799735 -2.8438296 -7.441835 17.993904 -3.4022517 -23.727533 -4.0778437 15.233267 4.6189837 -6.8257265 3.6038747 1.1870191 11.368823 -13.292124 7.3686733 3.3243158 -2.808819 25.313461 -16.500914 -7.386069 11.366959 17.498371 13.699684 12.2904 6.762549 -18.724472 -6.556479 13.688596 -29.978907 26.85163 17.439362 -20.685915 14.21923 0.27570698 10.8265085 -26.787708 28.5653 36.507164 4.1231046 5.5909543 -5.265864 32.539955 22.612007 -12.877715 -1.9106269 4.670622 9.548966 35.404484 -17.781858 -12.997011 27.420605 -19.431099 2.2865446 9.626763 8.932881 -19.394638 8.01685 3.9347792 7.6443405 32.13444 17.8252 32.98666 -9.020414 -31.016752 -0.31729543 -15.844802 -1.5301841 7.359338 -5.235581 45.89738 12.511726 -21.071047 0.9120761 12.945413 19.388626 15.034978 -3.6564605 -7.1370997 1.1238706 27.646538 26.24834 -7.610796 -5.184043 -16.865044 0.8786149 -18.825972 4.314156 2.85338 -3.708037 2.2285113 -9.866556 8.658123 0.11686289 13.766799 10.535288 6.512763 7.9582515 3.488241 12.047043 7.9116206 3.0420704 5.4193745 2.8212276 0.50541365 -0.0054372717 9.977723 22.438805 9.316084 -1.8122153 0.10656636 -0.57071793 1.0819309 12.353288 6.6913905 -4.059562 -11.533768 -4.8017397 -5.5340204 14.052542 -5.4149513 -1.212476 9.921551 -7.6956553 -1.8085386 1.2950354 -3.500643 18.332933 -12.03415 -14.315377 -15.501793 9.726275 3.5772805 11.278773 1.1820118 5.361372 2.2229297 1.082242 -1.0004991 0.38901502 15.23146 -0.13654555 -25.33883 -14.035773 -3.0721865 -0.22674838 -2.0777888 -4.5345273 14.87639 1.6516472 1.1768856 -10.108384 -6.5888367 -3.3231382 9.65452 6.173492 -10.211673 11.717994 8.865769 11.581734 2.6162984 -22.121267 -8.784225 7.0376225 -11.367912 -11.450888 3.4160192 -1.7339205 3.0651133 -5.388649 12.203529 9.246933 19.217056 -6.6620445 3.082792 1.1300908 -0.6622671 2.9936197 25.596512 22.864246 -4.941274 -10.858824 10.060734 10.745202 -2.286933 -1.3295286 5.5640635 2.2961922 16.854021 -14.552681 -10.814906 -4.19982 20.591175 4.580866 12.237999 -14.778448 31.984577 -6.2880297 3.608783 -30.018785 -5.618392 -7.259227 15.351087 8.741719	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue at the reducing end, which is also carrying a fucosyl residue at the 4-position. It has a role as an epitope.
444939	0.06781906 1.4453658 -1.4355168 -1.6726553 -0.44085935 -3.096335 -1.4144167 0.5845083 -1.4762211 0.84336936 1.1799377 -3.450959 0.16985074 -1.1307063 -1.3013583 -1.8035355 -0.6432781 -1.2607132 -3.4875236 1.3543317 -1.5819669 -1.6172533 -0.8155188 -1.1510488 -0.6575233 0.3347816 0.21180883 1.2897944 -0.82222474 -2.31913 0.46599498 -0.91458976 -0.24074098 2.0320525 2.009599 0.2378914 -1.2243046 0.51377964 0.27979493 2.0091238 -0.876202 0.45280427 -0.8634796 -0.90542275 -2.7752025 -0.49451953 -0.6128271 0.51842576 -0.7671398 1.3663896 1.3172626 0.37701845 -0.3255639 0.5047922 0.34762636 0.2030623 1.0823424 -0.8581994 -0.7125637 -1.6414019 -0.32773796 -1.3748726 1.9876482 1.5815705 -2.2750628 1.7805897 1.9014134 2.0572388 -1.206662 0.88338 0.53991663 1.9855514 -3.3311982 -0.8441152 -1.453615 -0.31638935 -0.8080186 0.068287656 0.41231453 3.4444637 -1.7759928 -0.5940853 -1.654026 2.1732998 1.3918186 -1.421128 0.041223608 0.69944465 1.467754 0.17936346 -1.63187 -0.17493117 -1.3812293 1.503264 -0.7310829 1.006831 0.09424411 0.0723789 -1.3445451 0.32105845 1.5507734 -0.047898874 -0.48005575 -0.36155164 0.24425523 -1.5272508 0.24483594 -0.11011076 -1.0235155 0.35414946 -0.6485181 -1.2101706 -2.1125581 0.7169529 1.5513878 -0.59510785 2.0812511 1.1993444 0.5452428 1.6332048 0.2996499 -0.64773375 -1.3288289 0.64972705 -0.50474 -1.3205309 2.805037 2.3161635 0.24793069 -0.3663885 3.5153117 -0.16010371 -1.285195 1.7294726 1.0356328 -0.73312765 -1.1121662 0.7428831 3.0001445 0.014760271 -0.009355642 -1.1328831 -0.27763852 0.6279839 2.324828 -2.3770537 -1.0311325 1.7662429 -1.6827824 -0.21072674 0.62883514 -0.30568567 -1.6667905 0.6829439 0.12344025 0.055625528 1.4524719 1.014059 0.87578845 -1.2250868 -1.2985058 -0.39061326 -0.15431683 -1.8563209 0.34813192 -1.630664 3.0127747 1.281941 -0.7863273 -0.7917414 -1.55615 1.6037354 0.9508196 0.73788136 0.09489716 -1.4797689 2.1916137 1.9662325 -2.1393054 -3.5655777 1.2493572 -0.6649276 -1.4160182 -0.36935377 1.6203152 0.6468932 -1.2456063 0.26617482 1.5109085 1.582174 2.6657414 1.6296719 0.53983474 -1.3427854 -0.9677379 0.35925823 1.3455765 0.96131396 0.8461507 -0.32960457 -1.4430624 -1.2606936 0.48119554 1.1061183 -0.18715289 -0.35696527 1.2963446 0.8921226 1.3556917 0.9430905 0.6706797 -0.11243767 -0.5006499 0.23139259 0.3532443 1.2533159 -0.93594223 0.61990523 0.83612406 0.43119588 -0.024615183 -0.7002485 -1.3407235 0.6881357 -3.1234367 0.67739344 -1.4210614 -0.71592915 -2.2700727 1.7307606 0.2615875 1.7960224 -2.3586059 -0.76696885 1.2048125 1.2543502 1.9172615 -0.6377274 0.5381101 -0.61504364 0.4484133 1.2895226 0.17919147 0.19039793 -0.10513711 -1.2583542 -0.5900903 0.038937047 -0.70248973 -0.038323835 1.7706566 0.20760924 -0.78372777 1.3078449 -0.23069152 1.8055106 0.87247443 -1.1633686 1.1065934 0.36888024 -0.058893733 -1.1352515 -0.35271364 0.03380636 1.6965055 0.7443418 1.0749217 1.8332169 1.1976887 -0.42940742 -1.2101192 -0.5240624 0.5827446 0.5430881 1.0429755 -0.7607653 0.8709699 0.415981 -0.35905188 -0.61863285 -1.1278452 -0.8938002 -0.071699604 0.25178027 1.6325325 -0.877141 0.09130777 0.6488315 0.25615317 -1.3087236 2.5444376 -0.8571222 0.9243388 -1.5444993 -0.9682609 -2.863849 0.22001746 0.87905645 0.14675274 1.2711688	L-alaninamide is an amino acid amide that is L-alanine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-alanine derivative. It is a conjugate base of a L-alaninamide(1+).
443654	-4.452231 5.7494326 1.4580238 -3.2556076 1.1569394 -17.5065 -6.1046815 0.355098 3.4949305 2.092125 8.297802 -11.835426 -2.8628657 17.425676 11.581742 0.13063735 7.671854 -3.0460286 -23.350086 10.8484535 -5.248141 -11.620125 -1.028055 -9.671579 -1.7984194 1.2172024 -0.7531556 11.224758 -1.6756669 -3.2879617 1.5255013 -1.0229518 6.7084312 7.1885185 6.56942 3.9784222 -2.0340261 5.896206 2.400479 -3.0746148 -6.8969736 2.7665484 -2.1100256 -7.3687015 3.4187036 -2.9116445 8.476214 -2.686728 2.8544958 16.721582 9.139163 -1.3621594 6.956114 4.2058153 4.4300947 3.256356 -8.916154 0.22773232 -4.4646797 -2.1848214 -3.468715 -6.4336267 -3.264392 4.448706 -1.8907065 -3.274591 2.255851 2.8814297 -2.9366832 0.9665043 5.1806383 1.2561188 -3.5689898 3.5067513 -3.0667284 -6.5923057 -14.324221 16.89615 8.724999 8.28599 -1.3192933 -8.16807 -2.3376417 0.33058614 3.5904746 -2.1252847 2.4727652 -3.0389328 14.498803 -6.0565877 -1.5905172 -9.039072 -0.34164196 -0.10584919 3.6600132 -0.3527561 5.493847 2.692321 -5.56623 -0.4049691 4.878567 -8.793895 -13.978281 -3.4085624 9.764796 3.6330721 -0.8326058 -3.7512019 4.823292 -0.87109125 -8.14487 0.38355482 -1.3128266 -2.119424 15.739376 -9.197945 -0.16485663 1.0707836 7.0638523 10.2605715 9.636704 1.1359811 -10.706417 -3.5640018 11.077208 -15.889572 10.305422 10.313594 -11.570809 4.2048163 1.2905942 3.1628718 -13.538213 4.5553446 20.658169 9.197129 0.24150556 -7.15519 10.545269 13.346509 -8.222129 -1.8803911 -0.7349124 5.822826 20.895893 -11.210326 -4.9512644 5.802866 -11.482005 3.2628996 14.153939 -1.8976941 -19.311214 4.6599994 -4.4473987 8.165996 14.096477 4.3053765 6.9587426 -10.915135 -10.08875 1.1342108 -4.187056 -3.6697624 13.083762 -4.1867237 22.399673 7.3306956 -4.4713254 -4.7950716 3.4164567 7.0593944 10.851556 -4.3810725 2.2197425 0.1317136 9.878786 5.805969 -6.238848 2.8233297 -0.30837524 -1.6302339 -13.72744 -4.1960645 5.5344934 -4.2100205 -4.3602314 -0.5118012 0.28658605 1.8566942 7.3748755 0.2168886 2.2469864 3.3900821 -7.71674 2.6421423 4.646525 -2.94376 -0.77444166 -2.2976866 4.4123726 -8.938666 5.71458 6.552432 1.420855 -1.332315 -4.552973 -0.7656172 5.3729367 5.931559 -1.3827608 6.373802 -3.532229 -1.8626653 2.3445466 4.0039425 -2.033392 6.2240562 1.8919963 -7.151311 2.2206674 -9.9544325 -5.81802 2.1005044 -7.251526 -6.0424123 4.235929 -2.62529 3.6343057 -4.282181 4.6177487 11.190573 4.1678014 -1.5359442 -5.889502 -0.5446349 1.4246751 2.0517852 -5.7354383 -4.75537 -0.7481663 -7.7422433 -5.164953 -0.381418 6.176497 -0.179907 3.050539 -4.0577793 -3.318594 1.5490655 0.7991088 8.117354 1.8736491 4.2352223 -0.9537661 3.0018916 2.1168685 -12.481206 -1.269051 -4.912642 -4.3083806 -8.011526 -3.7987263 5.03361 -7.687474 -1.5308696 1.6390831 2.5489807 3.2201276 5.369238 3.9555042 -3.5442543 -0.89812404 12.611045 16.301723 3.7449212 4.5560145 3.5715842 6.5262437 2.1501405 -8.199202 -9.257045 -5.1784606 6.5955906 10.894122 -8.870959 3.0340886 -2.9620488 12.311781 2.8392034 1.5005295 -0.7428339 14.530839 -3.1762514 5.024904 -9.482682 1.9406102 -5.2779408 6.240201 5.8889112	Peonidin 3-O-beta-D-glucoside is an anthocyanin cation that is the 3-O-beta-D-glucoside of peonidin (methylcyanidin). It has a role as an antioxidant and a plant metabolite. It is an anthocyanin cation, a beta-D-glucoside and a monosaccharide derivative. It derives from a peonidin. It is a conjugate acid of a peonidin 3-O-beta-D-glucoside betaine.
50909830	-4.246239 8.841536 1.7774214 -4.068935 1.0135194 -26.121443 -3.8944592 1.6596043 8.307499 3.134593 6.5301824 -12.913632 -6.651042 17.998281 13.128116 -0.61253923 9.723145 -5.6905355 -31.151121 14.448502 -8.384223 -17.574589 -5.065593 -11.942751 -3.9959152 2.417747 0.67488277 12.5168495 -1.7639079 -4.601805 0.6174296 -0.81749827 8.215254 10.867985 12.889433 4.086378 -3.2966166 9.30413 3.507994 -2.0255663 -11.928898 3.9984477 -2.5704737 -6.850601 1.568886 -1.2104383 7.868496 0.32287356 1.3324436 24.958364 11.388292 -1.2729193 9.818469 4.9752717 9.854281 4.4331527 -11.578669 3.852074 -5.301424 -2.3495388 -1.2931653 -9.439794 -2.4638224 5.811462 -5.6128116 -2.135766 4.019771 5.4770637 -3.478144 -1.2481201 6.265625 3.1410313 -7.5536656 4.3527017 -3.3801184 -10.800006 -20.669567 20.578806 8.787541 9.877864 -4.255169 -11.488007 -4.02972 1.9993416 5.7821774 -3.5489225 5.234978 -0.69623435 15.872305 -7.213332 -1.4393934 -9.91923 -2.1494055 1.9997638 2.0989165 -2.8779778 8.003994 3.427469 -6.659287 -2.1703582 8.6592 -9.700867 -19.299725 -3.1133785 14.057504 4.679851 -2.5954401 -2.7107933 4.5070834 -0.720024 -10.79188 2.7135596 1.1588776 -2.4661167 20.394712 -13.486834 -1.5401357 3.1513205 11.34932 14.232044 12.6317005 2.3552828 -15.340027 -6.483986 13.363682 -22.052004 16.099768 13.579532 -16.671701 6.5047975 0.8722649 4.1538706 -17.442638 9.578211 29.36489 11.437545 1.9306787 -8.725784 16.771063 17.994473 -10.722082 -2.5228171 1.2951655 7.882553 29.03782 -14.329413 -7.9936504 11.392157 -15.854178 3.8062599 17.699116 -0.8699548 -21.628653 5.049802 -4.5089264 10.36602 21.520248 7.647692 12.5945425 -12.466357 -16.749788 1.7829185 -6.438359 -3.6288393 13.926164 -5.5658126 34.54788 9.613116 -8.595098 -6.187114 5.484086 10.841996 14.264224 -4.905821 0.50453204 0.8996271 14.44881 9.521235 -7.5007806 3.3556194 -3.9959185 -1.6565316 -19.521471 -4.235394 5.878038 -5.177576 -3.2660763 -4.0506544 1.0560519 1.3461772 11.440407 2.9213338 3.6957252 6.5117044 -8.396363 4.995 6.693073 -1.9136969 -0.8009871 -2.3229516 3.630176 -10.039333 7.7420197 12.22612 2.353359 -1.6643105 -4.272649 -0.26712084 5.642052 8.938391 -0.32679042 5.689219 -6.653528 -3.177827 1.6625842 6.7299805 -3.4122305 4.761528 3.482326 -9.627885 0.16689953 -10.711691 -6.3934455 5.2893586 -8.755425 -9.862044 0.1586526 -0.89733446 5.466129 -2.8740287 5.1561685 12.403519 5.6035733 -0.37184787 -7.1661515 0.29237795 5.626052 1.7462882 -10.49615 -7.464759 -2.1873171 -8.803696 -6.7074394 0.05848404 8.974285 -0.32196748 3.6321166 -6.4394946 -4.354076 0.13870725 3.5167341 9.520285 -2.4666479 7.160845 1.6102536 6.882402 3.0887945 -18.571157 -2.9904902 -2.887462 -6.5911403 -10.067498 -2.8278356 4.7133164 -7.8926253 -3.0320425 5.529415 4.151543 7.396737 4.6967363 4.303794 -2.3249445 -0.28927514 14.148114 21.21204 8.997094 3.437975 0.88907075 7.9307356 4.4627247 -7.5493994 -10.5258 -2.3780057 5.805918 13.863277 -12.688067 -0.03843736 -4.501613 16.911875 4.723252 3.8263736 -4.235708 19.880138 -3.2320323 5.429967 -15.2619295 2.2012854 -8.295604 10.129713 5.8348503	Cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside is an anthocyanin cation comprising cyanidin(1+) having a beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranosyl residue attached at the 3-position. It is an anthocyanin cation and a beta-D-glucoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine.
5282315	7.09936 11.423649 -7.3588285 -3.1926522 -12.748757 -9.67456 -12.644651 -0.9049548 5.9484386 13.508556 8.340717 -5.679229 -3.7538028 26.798006 1.1217628 1.9857451 20.886427 -2.997553 -26.710157 15.099872 -8.926349 -16.22535 -16.709774 -3.7959614 -15.982134 -0.4981995 1.7427005 28.036016 -0.22908652 -8.2820215 4.7899857 -1.5369898 0.8333938 14.454428 26.236498 -1.109674 -2.1442065 10.307724 -7.2447834 -5.0102267 -9.449858 9.810473 11.2677145 -3.8759158 -0.4113242 -11.839322 5.460823 -6.3015575 -0.91554224 12.817737 14.296388 -12.247894 11.245789 0.5102484 6.5699635 9.033145 -6.8502936 6.7368965 -9.511497 -1.4854441 9.717975 -6.6931987 -6.391003 24.86856 -7.1164155 -4.4998345 5.7337713 13.730595 7.9058323 -8.464813 -5.0048127 5.9176116 -12.300731 0.16252159 7.5977325 -8.415779 -16.525057 25.032013 10.216521 14.663652 -14.91471 -8.53503 4.090088 14.103637 5.1836505 -13.565256 6.8048487 -10.9127445 26.424875 -14.9690895 -1.4153488 1.0767453 -0.28564322 5.34111 -10.036875 7.838523 1.5636454 0.71963024 0.3699389 -8.517419 6.355854 -16.495367 -19.678347 -1.9669033 15.183616 9.767683 -5.7300663 -15.47387 -8.254564 13.391143 -11.137533 -1.0836462 1.6117682 -3.868792 18.703512 -12.829423 -1.6691161 3.911786 16.172516 9.686743 5.657696 1.7956829 -9.907327 -4.78276 15.203695 -28.751255 24.855011 5.696817 -12.737805 16.162083 8.266328 4.863119 -25.970133 16.547127 27.99022 3.8718414 13.135501 7.390252 14.04196 23.484455 -4.0862575 -3.0385644 -4.872036 7.499391 12.635216 -7.8395715 -12.311973 19.982542 -14.683556 1.0374513 1.2158475 2.4699447 -21.322657 5.679415 2.6018903 -2.272353 17.1152 10.802921 15.475124 -12.93153 -23.670197 1.9533359 -15.659906 -5.435552 -4.3443255 -8.931257 27.980356 15.470065 -18.021534 -5.974975 3.4906476 10.992553 7.0408635 0.61254394 -6.2268147 -3.7100089 7.373656 16.757307 -1.4414698 8.149141 -1.4778652 5.4135714 -13.480198 -0.3914873 7.86998 -8.348611 -4.840234 -1.0217825 4.660183 2.1131222 10.015602 8.217894 7.617788 -2.197793 2.0825841 7.6806884 9.375276 -3.4505312 5.1705146 11.868535 7.3384366 -3.6054566 7.812681 17.905766 9.976913 8.165918 5.5671124 -6.180992 3.5660608 11.064771 5.3733697 -0.48794445 -4.558954 -7.026477 1.4640009 6.960468 4.369053 -5.6234655 -4.0932827 -3.96475 5.135194 -11.6632395 -4.750509 6.274721 -7.8859673 -11.449264 -8.656616 -2.067598 0.13669166 -0.30708337 5.0220313 0.08361429 11.135009 -0.87609535 0.2487174 3.8734128 7.0237794 -0.51801336 -7.493757 -13.982895 -8.3596115 -10.2756195 -10.587271 2.1040459 -2.4271774 -3.0092359 3.0242379 1.4503047 -7.1890655 -12.712921 10.741264 5.552716 -0.023049839 5.737358 4.306783 9.905183 10.380789 -15.968518 -1.7598461 0.58924174 -14.734168 -1.6002102 -12.548267 -1.129138 -11.746765 -4.839298 3.184896 -3.0155015 9.961859 4.9913406 -0.72757137 -6.0607896 -0.23029906 5.365441 16.11031 -3.5972114 1.6796515 -2.2481081 -2.2290227 -6.1014533 -21.55098 -7.6156096 -7.939286 10.155671 3.7031517 -19.059357 -14.428309 -5.822548 14.373708 6.1053143 -0.77743834 -10.30796 30.184387 -1.3758047 -3.8954196 -24.592926 2.9349742 -5.9000754 0.067232035 15.001232	Tacrolimus hydrate is a hydrate that is the monohydrate form of tacrolimus. It has a role as an immunosuppressive agent. It contains a tacrolimus (anhydrous).
44290880	1.4952222 5.8287024 -2.1563845 -3.5406601 1.0114846 -4.114143 -5.031531 5.075552 -2.3461967 4.4482274 4.011581 -7.4111776 0.6310835 6.4613147 1.1134411 -2.3198187 4.65429 3.5470204 -10.466687 1.5911608 -4.3590117 -5.7530155 -2.920412 -8.476134 -1.6813496 3.5642655 0.8835618 10.6441765 -3.0045955 -2.354994 1.1078644 -3.410314 1.6350989 4.2584867 4.7092295 2.817312 -1.4890105 6.6196327 -2.6929495 0.8686695 -2.3383386 -3.243507 3.3069422 -3.6964033 -4.8169866 -3.8459287 2.448281 -1.2842573 0.29348555 5.793847 6.4045105 2.0323634 4.8762913 4.38009 0.031851202 -0.85666054 -2.2709408 -2.5380235 -0.7542293 -1.0610819 -1.049538 -5.8259645 -1.7673111 7.017795 3.4936297 -0.050303016 0.4733897 2.3012 1.217691 1.0049543 1.004076 -1.4342197 -1.664693 2.5703995 0.7463546 -2.8272998 -3.4385557 9.267157 5.8278933 5.211513 -3.4686353 -3.1102834 1.8136809 3.6184905 0.6839891 -1.7657479 2.5007007 -1.7561487 11.412176 -5.792013 1.1798712 1.609125 1.8037193 -0.7316713 -0.79541713 0.26320422 0.51188797 0.35228533 -0.9777672 3.0849152 2.573023 -2.6272962 -8.402262 -1.3286281 0.33901578 4.5514812 -0.14115545 -1.3956763 3.021737 2.997709 -3.9662216 0.97573054 -4.12518 -1.2371634 5.1973753 -3.656016 1.0203912 -0.979313 4.73149 8.897681 5.8459983 2.5000663 -7.361438 -2.6344955 6.0719967 -10.340576 5.8143425 5.7228947 -0.9740964 5.155187 7.3209753 -3.0842793 -6.876194 1.7160801 10.314014 1.3942729 2.3925579 1.3497418 7.4152923 4.375494 -4.778584 -1.2167815 0.055677243 6.128209 8.705761 -9.053501 -3.9482079 6.2061386 -8.8482485 0.9501091 6.0021663 -2.6091805 -11.685875 3.3015761 -3.7524834 1.6904316 6.75959 5.9369183 5.188322 -4.797189 -5.8914537 2.4086037 -4.15855 -6.94152 5.196104 -0.28771856 9.91997 6.85357 -3.04444 -0.47053716 -0.58540505 4.278527 3.5068016 -1.4464847 -0.79545987 -1.984347 6.826804 2.7527514 -7.093813 -2.4959574 3.8339498 0.12267633 -7.1168427 -2.2239134 6.3552275 0.39335436 -4.2703967 1.2938827 3.9916582 4.955014 4.3432403 6.482579 -1.4883096 -0.38377178 -5.038263 1.1753229 2.2822342 2.0810564 3.0088449 1.4316357 -2.4872513 -7.936631 3.3867226 5.024371 0.68523073 -4.4010315 0.07225857 -2.5059116 4.133458 0.850967 -1.2648615 3.4320462 3.1984713 -6.716751 0.96351 -0.5296964 -3.9097676 -1.2919842 3.5196655 -4.231148 0.8084993 -2.6177232 -4.921717 2.7676847 -12.402108 -0.71831316 -0.23786907 -1.8693179 -2.4827588 1.6343969 1.8114293 3.1290135 1.1586249 -2.441247 -1.8130386 0.70086026 5.240427 0.56523967 -0.91955185 -2.7326794 -1.1218802 -7.170552 -3.1918378 -1.7394366 2.6920748 0.35558724 3.1842787 -1.301036 -2.163561 3.3122716 4.7338185 4.5922294 -0.65189445 2.8147068 -0.6192395 -0.86331904 6.175249 -8.841544 -4.0094337 -4.7900085 -0.91773856 -5.0954885 -3.2782905 -0.87086296 -3.362219 -0.9149372 0.7043645 -3.1955767 4.5120435 1.9789082 -1.822126 -2.0047703 -0.07310659 6.414186 4.296354 2.2172582 0.5838189 1.102534 3.2838814 -3.6422687 -10.146791 -5.707649 -4.972034 2.3705027 6.6373315 -3.039558 -0.6956308 -1.3076695 8.688989 3.5045986 2.7947617 1.3406533 8.500722 0.6718677 2.3508396 -7.221279 6.695778 -3.6101296 1.9640733 6.4045763	Bihapten 1 is a butan-4-olide having a methylidene group at the 3-position and a 9-(2,3-dihydroxyphenyl)nonyl substituent at the 5-position. It is a butan-4-olide and a member of catechols.
6254	0.64586955 10.37921 -1.0907533 -4.0128675 2.0578337 -11.5112505 -7.93429 5.3709917 -1.6068523 3.8440166 9.124842 -9.099372 1.2462373 5.204212 4.490359 -1.2462327 0.0029026084 0.6117452 -9.22872 7.6397343 -7.616159 -7.1817403 -1.8724284 -10.236714 -2.4071522 0.84444815 -0.54472697 6.4387255 -4.1702347 -7.2144756 -4.428336 -3.639348 3.9386005 7.015492 0.7290231 9.089813 0.062382586 6.557437 1.8778164 5.156844 -5.0632763 -0.2105664 2.560219 -0.4064173 -2.1334748 1.4678824 9.967964 -4.447143 -5.446147 1.5935115 10.872669 -1.6126711 3.2986014 7.161585 2.218102 -3.46372 -0.59773153 -3.8870282 -5.5489507 0.4565575 -0.31403732 -2.4185505 -0.9580453 1.7842375 -2.0909824 4.5093336 2.5447335 4.445117 -3.041514 2.9438665 3.0027728 -1.517187 -0.13234085 1.2267299 -4.2233276 -4.5739226 -5.1153345 3.6539893 11.555613 3.3476968 -0.09871882 -7.902237 -0.421547 0.84497356 1.5892816 -4.7142687 -3.9181192 2.1469922 4.500775 1.1641825 -2.086562 -3.189773 -0.30801395 4.006504 -1.18124 0.8517936 5.085424 -5.944072 -6.6313205 0.5707604 -2.654032 -0.26987112 -4.507446 -1.6182358 -0.7125778 -1.1698663 -0.54894525 -5.6179748 4.173193 2.6838725 -6.950386 -3.1029475 -3.4424791 -0.77955425 3.0402946 -3.4951618 -1.8620578 0.7598504 3.1181703 7.591994 5.0277076 -1.8592076 -6.755939 -8.4439125 9.185741 -3.7469606 8.987484 6.71315 -2.5458946 0.83341926 1.3493705 -2.383674 -9.117026 5.0703917 4.0969014 5.7900906 -0.48343486 -9.269229 6.9382467 5.9611692 2.4496381 -1.3285465 -1.6509337 5.3181663 12.956429 -6.0223913 -2.0054321 8.857425 -4.4431167 2.1274114 7.4084077 -4.7203693 -9.262238 -2.2600808 0.6702398 0.76940393 5.461716 0.43873918 -0.40828937 -4.0686293 -5.528652 -0.42251065 -6.335961 -0.52612716 4.6087637 -6.59396 11.931126 6.8981853 -8.979062 -6.405514 2.1484692 -0.08130103 8.7129345 -5.0695796 7.025725 -1.8546035 12.726061 4.306856 -5.389604 2.274156 6.6518507 -2.5385654 -8.218728 -2.8526876 1.8993157 2.7354088 -9.998171 3.0982485 0.16119547 -0.33117065 9.035576 1.7566851 -1.0911646 -3.8580863 -12.493193 -1.9749411 2.3018095 -1.771199 -1.0795811 -3.650094 -5.4118323 -9.637507 2.6317115 5.5358057 -1.2609208 -0.08898709 3.7952647 -4.002943 8.331301 6.3788023 -4.9309835 9.144848 1.0850989 4.6719666 7.2586794 -0.8246109 -4.7912426 1.266186 0.28398347 -3.4526858 2.3156514 -4.551505 -8.888478 -2.8938074 -7.564362 -1.1352419 12.277241 -5.5136814 2.5079765 -7.1147 3.3665023 13.616443 0.6440472 -2.0804114 -0.44172204 2.1795785 -3.9761643 2.2830057 2.918025 1.8640293 3.8477936 -7.2557597 -4.667764 2.3555427 0.21368788 -5.644325 9.817839 1.0418108 -7.5013957 4.083605 3.6183443 8.866668 8.035268 -3.8860486 -8.8596115 -3.495202 7.9670563 -8.155138 2.5939775 -10.532755 2.3636794 -4.945216 -4.5214977 2.4051723 -7.4111376 -2.0988798 2.4911122 3.0575912 5.608225 5.212443 4.400497 1.0969301 8.132999 15.378946 14.782879 -6.4276247 7.3956075 2.3641403 0.5879853 -3.0548823 -9.269516 -6.9016595 -4.605991 5.6105013 5.685958 -2.7953382 4.2817345 -1.432322 3.1474547 -0.6658478 9.924118 2.9421775 5.3797436 -5.6257033 7.0756574 -3.2194662 1.8650825 -0.26849452 4.8244324 3.8478835	Dithionitrobenzoic acid is an organic disulfide that results from the formal oxidative dimerisation of 2-nitro-5-thiobenzoic acid. An indicator used to quantify the number or concentration of thiol groups. It has a role as an indicator. It is a nitrobenzoic acid and an organic disulfide.
119047	-0.57671505 2.6426475 -0.4455598 -1.393921 0.1758704 -3.1672454 -3.2137842 1.2616532 -2.5600975 1.4811673 2.0232487 -1.3841025 0.21815616 1.7125337 1.417346 -1.4337482 0.32398176 0.07468803 -2.6477711 1.1588544 -1.8599601 -0.2773028 0.08281679 -1.8870404 0.07202376 -0.7060692 -0.81439894 1.4659975 -0.38639152 -1.9884838 -1.5132396 -0.60041475 0.98257077 0.009151816 -0.50855744 1.7556428 1.1682825 0.40602103 -0.2085732 0.6104164 -1.6109025 0.58384556 1.2076284 -1.1728333 -0.79926765 -0.35199955 2.9233942 -1.478059 -1.110539 0.10938666 2.994215 -0.0014488101 1.052236 0.9634849 -1.6017317 -0.6928879 -1.4279526 -2.6909807 -2.6020575 0.6690052 0.11038727 0.26863223 -0.4644509 -0.45952466 -0.07634935 1.584804 -0.62547195 0.09352389 -1.3533905 0.9940134 -0.06583053 1.3907412 -0.6357122 0.19353428 -0.8323398 -0.91712165 -0.8862597 1.6323721 1.4755791 2.149657 1.2836833 -1.5834084 0.41658133 -0.49861434 -1.4245827 -0.9404888 0.9253601 -1.0716157 2.2059455 -0.03318757 -0.3106638 -2.8853607 -0.21958522 0.062972605 0.28007776 0.75883645 -0.59032595 -0.14888653 -3.1278734 -0.05196026 -1.3954514 -1.5169756 -1.5445628 -1.3686845 1.2138352 0.06262262 0.30711797 -1.646367 1.1167984 -0.38181642 -0.3305263 -2.0842304 -1.4448401 -1.0775335 2.7058234 -1.388032 1.6892879 -0.012902819 0.17223018 1.672551 0.3875643 -0.7214883 -1.8318052 -0.33723632 3.081905 -2.1962147 0.4277704 1.9515444 1.0152675 -0.7073835 1.9782077 0.2108672 -2.4995747 0.2092473 1.923912 2.0243282 -1.0070715 -3.1597104 -0.5542011 1.1794815 -0.49049637 0.28897423 -0.51461303 1.621829 4.186346 -2.1254938 -0.1902052 0.29364482 -1.4621574 0.5785211 4.1949825 -2.7196703 -4.8055177 0.5792455 -0.6319296 -0.059176482 0.84507394 -0.855562 -0.1884285 -2.8464694 -0.06232749 -0.3928186 -1.1772633 -0.5785655 2.4211671 -1.1112083 3.970806 1.0892557 -1.0892895 -1.4843081 -0.4430317 -1.2719795 2.4631035 -0.54222876 1.8726152 -1.9699444 1.6574891 -0.26928914 -2.2869177 -0.57258207 3.4002132 -0.10853869 -2.5614479 -0.78258026 0.6707015 0.16241977 -3.1171677 1.2814481 -1.1388229 -0.052252613 2.4200404 -1.0016055 -0.49143258 -0.76656663 -2.9714413 -1.0947473 1.832149 -0.40730888 -0.8134699 -0.35929614 0.28620297 -4.136965 0.46052736 1.3422196 0.31984818 0.10148282 0.9289968 -0.8450542 2.79389 1.405983 -0.46088743 3.22589 0.42081094 0.71989375 2.2673066 -0.3253743 -1.2298452 1.1608847 -0.06530444 -1.3503239 1.2709148 -3.4218843 -1.9828321 -1.4369309 -2.716405 0.57211375 3.1924574 -1.1837122 0.43212676 -1.7327113 0.53695744 3.3140845 1.5454237 0.03416136 -0.9875323 -0.8151208 -2.2024257 -0.2684904 1.4289913 -0.5756773 0.06296129 -2.1524143 -1.6216264 0.3004618 -0.33981147 -1.3817612 1.326935 0.18206215 -1.7303821 1.3945673 0.2715586 2.3934197 1.652531 -0.78854585 -1.6833031 -0.22054222 1.3102944 -1.4365091 0.3303074 -2.538357 -0.47795373 -0.8796915 -2.2761621 1.365982 -2.4873714 -0.8774164 -1.6653473 0.79887176 0.12667455 2.1241527 1.2178833 -0.49248236 1.246937 3.658187 3.7668283 -1.4532782 2.1949573 2.1316679 -0.24304771 -0.49339694 -2.4142532 -3.280729 -2.2324226 2.625815 1.2901965 -1.1145797 2.281471 -0.40284258 1.411928 0.20759654 1.1241165 1.3708274 1.8171012 -1.0308379 1.3224638 -1.172885 0.52910393 0.687257 0.61319363 1.5279912	Phenolate is a phenolate anion that is the conjugate base of phenol obtained by deprotonation of the OH group. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phenol.
54726191	0.59372103 6.377376 -6.0373063 -3.07444 1.1369593 -6.815921 -9.819573 4.823491 0.7558263 2.2920833 6.3627267 -8.21371 -2.9730854 12.089779 0.2964238 -0.8497741 9.346208 0.9740644 -13.769795 8.023701 -8.109514 -6.4825354 -4.827093 -8.044285 -1.835486 -2.4523358 1.9325359 9.185113 -0.9714526 -4.295897 2.0500596 -0.5798526 4.36103 7.297265 3.618278 3.4750826 6.314064 4.5191584 -3.9566784 -2.1033745 -4.0312934 2.3973992 4.0848536 -4.6089354 -3.9597833 -3.2606993 6.54469 -5.1501637 0.96631926 3.4364703 8.0063095 0.70717365 4.5858455 4.3195066 -3.4533074 0.15229848 -2.1527677 -5.6486006 -5.2687445 -2.6348865 1.9842932 -1.4209857 -0.08791448 3.732985 -2.1872258 0.41793 2.5477188 3.6991887 0.09325731 4.0687146 -0.9583212 0.57366425 -2.5378602 0.1943925 -2.6458204 -4.4734306 -3.7637372 9.8031645 12.959377 7.5320745 -1.726396 -7.58405 0.7414734 4.0976396 1.0365301 -5.789959 2.233798 -0.50965774 14.530678 -7.501963 -5.0726233 -5.8057365 -0.012373969 0.41520953 -3.962319 3.4117615 1.1305325 -2.7899437 -6.080459 1.7606443 0.6605371 -6.91397 -9.349505 -2.9002466 7.941079 3.0780334 0.6086907 -2.9989486 -2.4644728 5.945222 -4.8307805 -1.3843215 -1.2161918 -1.659337 8.938939 -8.381832 0.9941734 2.7768643 3.9278362 8.087593 4.897115 -3.5056138 -7.99383 -1.7962594 7.4111466 -7.964327 12.231739 6.7039146 -2.2293801 5.6152797 8.195106 0.3039711 -14.297041 7.6145205 14.756884 3.9685538 3.0177953 -3.1215088 5.0247703 10.222973 -0.10433734 -1.3444216 0.12931064 6.6706147 9.951809 -7.6706166 -5.8168077 8.868401 -8.154605 0.35319215 7.94658 -3.5420213 -10.754095 3.0374548 -4.0058436 -1.7661995 10.240342 3.4977186 2.8085935 -8.047067 -6.8230085 -3.3653896 -9.174988 -2.8088293 3.3570325 -8.984505 16.598555 4.367333 -6.159102 -4.7490063 -1.523595 -1.7772421 12.455593 -2.9072242 3.9856129 -4.324517 4.523162 3.141589 -4.528677 3.7893264 7.579218 -0.34821624 -5.653626 -2.2459934 7.178792 -2.1767097 -5.1067 2.8293386 0.90880775 2.132765 9.988183 -1.2695985 0.20983839 -2.2021594 -5.0545087 -0.6474625 1.888771 -2.0981865 -1.0407802 2.7448268 2.4875984 -7.340824 0.67348844 4.69444 -0.0092754215 3.5226657 1.6244526 -4.1771107 6.1220894 3.7402148 0.22191617 5.6647806 2.6365042 3.2542872 6.471152 2.92419 -2.0964425 0.5627366 -7.270906 -4.002887 4.347313 -8.691112 -8.905032 -2.472998 -8.114249 -2.0227382 4.2029834 -3.657705 1.2545757 -4.175652 1.4695691 8.087792 1.7519776 -1.3661159 -3.0918756 2.8498573 -1.4979362 3.7879038 1.5350032 -1.4878381 1.5309978 -9.22754 -8.890249 3.8221483 1.3767023 -3.1467679 6.991416 3.222798 -7.3090363 0.14550385 7.5167217 7.5283575 6.87498 0.2534549 -8.677016 0.4604768 6.350711 -10.043862 2.3621778 -7.113081 -3.2620902 -4.556716 -6.377363 3.887465 -9.751871 -3.2807739 -0.6285763 1.4269003 2.0720465 4.1952753 5.6173344 -1.6282549 2.223567 8.431712 14.023817 -5.1087146 2.165357 0.67076176 -3.951529 -1.8431195 -10.99794 -5.0569077 -6.1081743 7.5583224 4.245972 -6.1841426 -1.0738895 -2.5611591 4.9675455 0.63719183 2.543409 -2.357047 13.23778 -3.9029763 2.2524729 -12.156801 3.4091249 1.5416659 0.8596586 6.6350107	Dolutegravir is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (4R,12aS)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxylic acid with the amino group of 2,4-difluorobenzylamine. Used (as its sodium salt) for treatment of HIV-1. It has a role as a HIV-1 integrase inhibitor. It is an organofluorine compound, a monocarboxylic acid amide and an organic heterotricyclic compound. It is a conjugate acid of a dolutegravir(1-).
198036	3.0839555 7.1301303 -1.5891197 -6.0940714 -7.9882455 -6.9290214 -6.689682 -0.5719011 4.2702427 7.5841017 8.12755 -5.547902 -0.28201628 10.352836 2.0527341 -2.0856621 11.113732 -1.593956 -14.819391 4.373897 -0.89731026 -15.3792 -7.072483 -0.18531896 -6.129585 -1.829543 0.099713095 12.929779 -2.1172252 -9.723497 2.3911312 -5.4825044 -4.62903 6.366166 10.494208 1.674181 -2.1072426 9.684104 -4.9270587 0.29154867 -4.9111323 6.137562 9.7852125 -9.30527 -1.9761432 -4.505522 -0.45813113 -0.63652295 -1.4721771 6.7254524 10.858257 -6.8152413 5.110057 1.5570728 3.8708045 6.855339 -4.14177 3.4297287 -3.406316 -0.47012743 5.1081233 -7.0947504 -4.198625 16.369755 -4.5111713 0.045829967 5.6743274 7.0157185 0.83058345 -0.2279627 -4.3753777 2.3830307 -11.74315 -0.65066594 1.4305563 -2.8147151 -5.762829 10.942395 5.7926664 11.459633 -4.4198847 0.7354844 0.79348874 9.871371 0.9590701 -6.7434793 4.8956184 -3.291569 15.385732 -5.22538 0.7262429 2.2676654 -3.014742 1.891396 -4.98447 6.655795 3.7814336 6.1989617 -5.1997085 -2.2019389 4.4681034 -10.735801 -9.387924 0.15443084 5.1899657 2.561474 -1.6749016 -10.552732 -5.5707917 7.319693 -5.224267 1.8263285 -2.2917373 -3.3255098 10.509933 -3.0362873 1.6076986 0.95418024 4.1710086 8.35136 3.1447663 1.3266542 -4.1533403 -0.72157645 7.6673865 -14.868766 12.348634 4.9126334 0.0028684586 8.2882185 7.210116 1.7170007 -12.890721 5.9766192 14.56922 6.2866063 3.3829072 3.5960143 14.006598 11.051401 -5.254343 -0.81277376 -7.1405454 -0.6702464 5.666506 -13.482241 -7.4131565 5.1410704 -6.155433 -1.4578989 -1.9365735 -1.1945891 -14.115898 4.200586 3.115232 -0.80792814 7.0961223 6.303431 6.9724774 -6.282992 -7.2756696 3.1302495 -4.308356 -5.052268 -3.8325 -1.1728069 15.090101 6.1524773 -13.635926 -2.4891648 4.229164 11.07877 2.5315828 3.2377038 -5.792429 -4.502551 5.244873 10.04466 -3.84311 -1.9968424 -2.6197927 2.991766 -11.519384 -1.6648189 2.5240214 -2.7952912 -12.358627 9.329861 1.1076667 2.7298095 7.389077 7.832671 0.80896556 -3.0264404 5.941557 -3.493213 9.72685 -0.27615306 1.9733117 5.310837 -1.02208 -3.2174346 1.9695833 11.457384 1.8635683 1.7700796 7.679988 -0.37212312 7.3579497 8.204456 1.1023657 -0.3268494 -1.6141803 -8.308098 0.8490522 1.9641336 -2.184586 0.44573987 3.6021886 1.7613859 0.39080122 -3.2269902 -4.7439475 3.2036648 -7.7265997 -5.3285155 -1.6604649 2.6435192 1.0741764 3.2974892 4.799659 6.135544 2.1672368 -6.682345 1.9640921 2.8636289 3.0113754 -2.2809591 -5.835182 -8.82805 -3.9096067 2.6540709 -4.5452027 1.9493415 -2.7917202 -6.043443 -1.100399 3.7204156 -4.639125 -7.331332 2.5891924 2.1828914 -3.9642212 1.600617 0.6462526 3.1250567 2.70416 -1.8988833 4.1930857 1.9867048 -5.5032773 -1.9917928 -5.9355 -2.6011403 -2.3776114 -1.6512289 1.5811094 0.23902185 1.8351614 -4.05814 3.2883813 -5.372208 -2.3102946 9.923828 5.3010526 -2.0354772 -0.2572077 5.1658077 -0.03890279 -2.9035645 -12.644704 -2.4851506 -2.485463 5.748433 3.594288 -4.7999306 -5.892238 0.44956127 8.005461 5.409966 5.360649 -1.3302481 15.498412 0.38483638 -4.2910285 -15.573352 3.6066382 -2.7161322 1.5283827 9.73135	12-deoxyphorbol 20-acetate 13-(2-methylbutanoate) is a phorbol ester that is 12-deoxyphorbol in which the hydroxy groups at positions 13 and 20 have been converted to their respective 2-methylbutanoate and acetate esters. It has a role as a plant metabolite. It is a phorbol ester, a butyrate ester, an acetate ester and a tertiary alpha-hydroxy ketone.
6328544	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Polonium-210 atom is the radioactive isotope of polonium with relative atomic mass 209.98286 and half-life of 138.376 days; the only naturally occurring isotope of polonium.
71306324	1.6324497 5.981632 -2.6516411 -1.7653345 -6.548421 -9.249377 -5.5479836 -0.8854054 7.8221493 6.3038254 5.3457713 -6.1355443 -2.8220272 12.303653 3.4668949 -0.13410206 12.765525 -2.6930065 -18.365664 5.046483 -0.6267698 -17.535189 -8.518002 0.39228082 -8.854986 1.1049651 0.44012666 13.390292 1.8035578 -8.366814 3.606858 -3.1449094 0.32441017 8.800136 12.819388 0.23019305 -1.8392094 6.0481853 -2.3504155 -2.3456638 -6.482235 6.1676416 8.534073 -5.3486996 -2.2812157 -6.0598683 0.4110098 1.0825863 -0.55143315 9.35405 9.116375 -6.809839 7.526032 1.2073789 6.51941 6.5805874 -4.4447026 5.020249 -1.7886842 -0.5091081 7.474917 -7.217833 -4.3919106 13.333019 -5.6159434 -2.8315756 7.3263736 8.557646 2.4865727 -5.0764217 -4.895171 1.3551291 -10.543246 0.96054167 3.7683024 -2.7640982 -9.21951 13.3190365 4.0203753 7.7603335 -4.460887 -2.591911 1.8001786 8.029978 0.56091225 -5.3741145 6.170256 -4.46582 11.779028 -4.917423 1.6837375 0.3450287 -2.2717512 1.0829985 -5.537279 2.4794898 6.844564 5.645015 -3.0492506 -6.67867 2.8748896 -9.138798 -11.0360155 -0.3513798 11.058071 5.30813 -1.383324 -8.114286 -2.4099448 6.4000206 -7.806221 3.6895187 2.0355031 -3.007517 12.462614 -5.862157 -1.5810767 0.8245932 9.20137 7.686787 4.1383786 1.1450379 -5.702239 -4.160776 8.523196 -15.900241 12.860165 4.5971117 -5.924774 9.728031 2.169145 4.512285 -9.801341 6.630954 16.764874 5.5904365 5.1601877 1.485302 10.102562 12.754885 -2.3188787 -1.3232232 -3.000022 1.6652708 8.129294 -6.6500936 -6.0786686 5.93129 -8.404484 -4.2683315 0.981703 0.1449217 -13.019702 3.598508 3.3209012 -0.6188725 11.120165 4.231236 8.954746 -7.6465535 -10.280604 3.113845 -3.6395426 -4.121805 -4.1216345 -0.645718 18.266708 8.2105875 -13.471917 -5.160347 4.5375 10.373091 3.608317 2.3378227 -5.4050384 -3.7201567 3.136216 9.323434 -0.9187708 3.8414364 -6.4573536 2.33462 -12.033499 -1.7797387 0.5745143 -1.5938542 -5.5110707 2.891252 4.6695457 0.15144175 5.787616 4.3322463 2.2225344 -0.23103495 5.068448 0.42979437 7.980516 -0.6057602 1.7030455 4.7302814 -0.34910724 -1.8134344 2.1941586 12.08139 2.5352504 2.287768 6.5898685 -1.6281323 4.6967516 6.048408 3.226643 -0.27494976 -3.500074 -8.538556 -0.9623707 4.964863 -0.41669837 1.5319363 1.5663549 -0.042577982 2.236733 -9.0135355 -4.679128 4.3370967 -2.1313055 -9.630083 -2.8998394 1.5491807 3.9085498 2.0532718 4.83624 4.1479325 3.9527566 -0.41152033 -0.4128308 2.5429423 4.9428487 -0.047182444 -6.1152415 -8.354372 -5.564661 -0.763356 -9.045943 2.2133396 -0.4834661 -4.521718 -0.06694849 1.2130418 -5.1296887 -8.847691 4.0118685 2.059533 -6.4522696 3.9844604 1.8596202 8.698632 3.3980563 -5.717859 -0.49054846 2.4781697 -7.207326 -2.3553853 -1.7676741 1.1094162 -3.3172214 -3.3747904 2.7690933 -0.091213316 4.029817 -0.66560835 2.0263426 -3.5347133 -1.2569236 7.7515006 8.849442 1.6073426 -0.15623935 2.6215649 0.14371464 -0.842125 -10.889153 -3.850594 -0.62437373 5.583694 3.2878435 -7.309856 -8.997255 -1.4654012 9.491299 3.7766087 3.5327048 -4.210368 17.596794 3.075261 -3.694322 -16.527407 4.7483444 -4.956513 2.726217 8.562893	Samaderine X is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and cytotoxic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is an acetate ester, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.
56955911	-1.8951752 9.560659 0.39656615 -6.674107 -2.034921 -16.338505 -5.339715 3.060206 5.5464907 2.5176897 9.767677 -15.159518 -2.1188762 17.334631 2.270809 -5.3451967 6.1802115 -2.4326649 -22.419937 12.225811 -8.569719 -6.6775913 -9.623334 -6.303541 -9.063517 -1.3074086 1.3652208 10.689188 -2.6388474 -8.852486 2.925757 -1.9676214 2.4495845 9.437876 10.523141 4.3749976 -0.4733664 6.7189236 3.3390698 1.1973133 -3.855735 2.6387753 -3.4859612 -3.291133 -6.7955003 -2.0424798 4.5393953 -0.07183322 1.9645655 9.055205 10.155529 -2.2857742 4.4146256 7.116565 7.51003 -1.1348083 0.4166117 -1.987507 -7.173997 -5.533782 0.3077845 -6.452822 2.5613773 6.737185 -7.0933113 -0.7747953 3.192395 6.485916 1.3188026 -0.015359357 0.4841223 2.7334063 -9.492048 1.0904008 -3.4540884 -1.9431891 -12.295385 10.566341 4.5152817 10.44298 -7.003571 -8.675895 -1.3485031 8.586321 2.975351 -2.0205739 5.4836183 3.9832637 10.916035 -7.0332794 -4.8256273 -1.9522645 2.9650593 2.061867 -1.8742205 4.0145216 4.441728 2.7148376 -1.9327013 -0.46845537 2.425751 -3.4947772 -12.06213 -2.1011188 4.3912024 -0.45001915 2.7472384 -3.0983498 -1.193629 11.30394 -6.589457 -2.8754742 -6.057022 -3.6567233 11.136454 -4.7442346 -0.04049419 3.822556 9.712023 7.1784596 10.267087 -1.1094193 -12.166913 -1.1924634 9.545512 -15.271631 19.52653 8.9287615 -3.4410694 9.024316 7.2940598 2.684263 -14.627634 12.463579 18.830828 1.8637961 3.290111 0.5542852 16.018606 12.343031 -4.8259487 -3.0329804 1.9997838 6.5101104 18.832983 -9.943964 -7.008914 13.45955 -10.852433 0.8795527 9.368105 0.48727554 -18.796001 3.5942664 -2.7541132 2.269253 11.874253 9.846476 13.548372 -7.4982204 -12.7553835 -0.5234965 -13.610861 -6.628357 4.384337 -11.324378 25.320375 9.403203 -8.542159 -0.28200543 3.1325011 4.808357 9.888586 -1.7742528 0.8435867 -3.041856 12.912308 10.155623 -3.683377 -2.694749 3.082446 -0.29601836 -3.8799574 -0.3198554 7.914004 -4.822761 -5.64908 2.5104704 2.8249116 0.87804514 12.701029 3.1775665 2.001767 -4.3843393 -2.0175848 3.5318158 0.13705495 -3.6936488 2.0110555 0.03969291 2.546025 -3.5996513 3.8810153 8.379746 2.7278821 3.4315386 3.9026823 -3.2975957 8.233398 7.0640354 3.3463607 2.757297 -1.126357 5.6611724 -0.31453678 9.143221 -2.25252 5.188307 1.3260684 -2.706694 0.9248202 -11.544481 -5.3105993 3.057878 -11.382675 -4.8292875 0.112118386 -2.7000654 -0.01704285 -2.2357032 3.0411932 7.4089985 -2.5213761 -3.9386563 0.732955 1.4451619 6.8483424 0.33430144 -4.482659 -1.4686416 1.5981274 -6.853201 -5.828754 -2.92707 4.5332093 -1.4891357 2.5743704 -3.2727046 -6.5338435 -0.8274922 6.9874644 7.4744205 3.623144 0.22214642 -0.6894523 4.7155595 1.9739301 -9.666514 -2.311365 -2.7097583 -2.0784829 -7.724644 -4.0024467 5.1148415 -1.5814584 0.15515703 1.620678 4.644587 4.42934 0.3187071 1.8011004 -0.30617535 4.1654043 5.5786486 16.169819 0.5827857 4.7202616 -1.945788 -0.601829 -0.5773415 -6.9502573 -2.4174542 -6.546596 5.3501506 10.436496 -4.590505 -0.3019476 -3.015345 6.9488916 -2.817142 7.4674025 -1.7920597 16.110168 -8.735946 0.3716464 -11.802605 -3.1356883 1.9602338 3.0602646 5.0279675	Wybutoxosine is a nucleoside analogue obtained by formal hydroperoxidation at the beta-position on the side chain of wybutosine. It is a nucleoside analogue, a hydroperoxide, a methyl ester and a carbamate ester. It derives from a guanosine.
11966111	4.917554 20.712091 3.2005715 -6.249125 4.758747 -26.39671 -1.5178225 14.401231 6.301054 11.955335 14.294266 -14.4185095 -1.2118939 9.062618 5.4819174 -7.0762763 7.5420604 -2.0806837 -33.386955 15.933758 -20.309502 -18.206448 -19.234886 -15.503005 -16.937332 5.4461484 4.4310384 17.029943 -6.76855 -14.33421 -0.20280728 0.40960258 3.698065 16.72998 19.065945 8.29416 3.9924169 17.110962 0.5637506 4.163963 -12.829213 3.0559673 -5.293115 -7.662182 -18.84579 0.09730486 7.9463515 0.6222455 -2.5267355 10.255099 20.228357 -0.45707303 10.2545 10.949316 18.551853 -3.3538656 3.03332 0.15814745 -8.056282 -13.131501 4.270792 -11.736351 12.236053 16.666431 -7.9660196 0.03767085 7.320832 3.1393056 4.9578857 4.660089 0.9712316 9.509388 -21.552519 7.7829146 -0.89971685 1.6280656 -19.041624 8.42377 5.2936754 7.8729067 -8.572108 -9.443957 -1.5478989 9.804649 2.2767892 -4.556837 10.715778 7.0026307 15.8801365 -9.294822 -5.1698427 -3.4816072 5.7886934 5.652165 -6.6846023 1.2328992 14.311059 -2.7823834 3.6353147 1.739346 9.733625 7.7289934 -11.972943 -2.596484 0.33436313 -4.389823 -0.9470601 0.17042303 5.410311 20.969286 -17.115015 -6.63617 -11.433825 -2.3021433 13.403917 -3.61587 -2.375937 2.7581708 12.649043 13.018245 14.880621 -0.8699576 -25.210485 -0.83727664 10.536955 -19.590437 29.547058 15.306996 -4.672324 18.925655 12.601945 2.7781534 -19.16406 19.40104 27.116774 0.82891667 6.7354994 0.4433735 28.118853 16.128746 -1.4945699 -5.8329453 3.9225628 16.548903 27.754738 -22.721617 -7.3924136 25.11494 -22.393076 4.1724534 15.4486475 -0.64683783 -24.115788 4.377184 -5.8568954 5.3056474 20.75358 19.773672 22.506706 -12.404727 -13.868683 0.84169877 -21.602114 -9.781433 5.888857 -12.637246 32.141132 11.207984 -15.95585 -3.5418417 5.36535 11.261641 13.071986 -5.79313 1.1327288 -7.107733 24.719816 11.0813875 -2.3314219 -4.3188753 2.3004441 -3.719693 -7.8757477 -0.6835943 15.273526 2.0783546 -2.313812 -4.021968 2.938909 -2.0372818 16.879335 11.02616 5.5229173 -6.4832773 -4.717764 7.117865 4.0659475 -3.8941357 -3.2632961 -2.9494162 -8.55377 -9.650716 12.214104 16.832542 1.4638867 3.9458785 3.8069143 -3.1130261 12.966265 14.017689 6.047456 3.9338121 -0.95955724 5.135284 2.4244385 12.906481 -6.5596433 8.406877 12.938001 -0.7183978 -3.7691882 -8.968493 -8.44095 8.819454 -16.24617 -10.54675 -6.388386 3.704587 0.9807511 -1.5097579 0.41804296 13.505674 -8.100013 -4.6294565 -0.21155775 2.1859848 16.268896 -3.980787 -3.6252213 -5.8106956 5.660316 1.5360621 -1.9738297 -4.4189534 11.483904 -4.0929036 0.556509 -8.902822 -4.4259906 -2.7147708 15.019767 8.536848 4.3546257 1.2320079 -3.560446 8.468797 4.042521 -19.92001 -3.6855912 -0.74049634 -3.625673 -9.2707815 -4.6457367 -1.8007702 5.140298 -3.6936126 9.848603 3.3786235 8.556048 -7.4831643 0.708056 6.13828 12.53694 -1.5033736 23.430239 4.3211946 -3.2049062 -13.332729 -1.8003919 1.8375702 1.1313854 -6.47003 -6.9814754 1.6275423 12.462484 -11.315697 -0.4118812 -5.8241224 9.002023 -5.9489408 15.606351 -6.1032596 15.737875 -7.823615 0.37481546 -18.003656 -3.9977481 7.5012403 7.793488 6.955578	(S)-methylmalonyl-CoA is the (S)-enantiomer of methylmalonyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a (S)-methylmalonyl-CoA(5-).
8266	-1.1855655 5.07604 -3.0198145 0.16292225 -2.1338181 -7.948872 -7.174736 -5.066451 2.379672 -1.1089042 3.56402 -1.0571059 -1.8677815 -1.9144092 -0.8375522 3.6412497 6.1754436 -0.50390136 -11.488051 5.1695204 -4.5953975 -7.769993 0.590706 -1.809762 -2.9797008 1.8861747 -2.9889767 5.9345922 3.2330558 -3.8076777 -4.6603856 -3.4428418 7.143192 10.424333 3.5811281 5.363312 -0.7845715 3.2112622 2.9390516 2.5594003 -6.2874722 -1.751695 5.5811777 -6.215787 -1.8599313 -3.0096464 -0.6317688 -4.135907 -4.3435173 0.6082446 3.6522474 -0.16367361 7.4850225 2.9810028 6.0826325 11.158095 -5.486595 2.2116637 -4.2526617 -1.8485094 5.294225 -1.7521155 0.041426674 8.414007 -3.5011737 0.18760863 5.662078 7.4753737 0.5152401 1.953162 0.33182272 7.8856125 -4.8487325 -3.4328275 -0.5985414 -3.8254669 2.7456856 2.9999707 6.4949393 6.9808073 2.0432472 -3.7828076 -0.72332317 3.7611346 1.2742745 -6.5979424 -0.51151925 4.91445 5.6909456 1.1535143 2.2001495 -2.0899804 -0.85970545 4.1795774 -4.048596 5.1815124 -1.9538956 2.579838 -6.1574864 -2.3405814 8.492891 -3.1776824 -6.8965764 -1.7624393 3.2226448 1.9946836 -2.151848 -0.5485762 -4.011303 7.0223975 -1.6815841 -3.384799 1.3330737 -4.7341595 1.8646309 -2.4799411 0.7667766 2.4851217 -0.528783 1.6228485 2.3380215 -6.598396 -4.9004946 -3.321749 3.0782812 -2.6167808 7.7245884 1.1931902 -2.2870317 3.1275487 0.0053631626 -2.1843214 -8.739557 9.282369 10.290922 5.277236 2.386057 1.0590699 8.933551 0.7115349 2.5573478 -1.2774 1.0273416 -0.9681094 3.6267724 -10.037937 -6.8434668 6.8726454 -2.5906398 -1.722105 -0.85402656 -1.3910371 -2.274551 0.30520546 4.958367 1.2627866 10.6308975 -0.014296146 -1.8390683 -0.6056695 -3.2179823 -0.6304673 -3.3085747 -1.0386786 -5.536331 -4.650355 16.891748 4.3970027 -10.099403 -2.6401591 -2.9655433 2.175481 5.3918896 -3.2394998 2.3060136 -7.1914377 4.088049 -2.1666157 -1.5858424 0.8550055 -0.43562758 2.177906 -7.359377 -2.8981462 4.4119787 2.204691 -10.127516 3.8930275 3.2013483 -1.3375713 10.327861 3.292285 1.8849527 -1.8256071 -0.5000926 -0.74691 9.537916 -5.3759604 -0.49788475 -1.5323669 -0.40737197 -2.230864 3.4724512 5.317367 0.66739607 0.39732897 2.543344 -0.16324764 3.3411252 0.5492114 -5.445254 5.635043 2.7324517 -4.580166 7.8951373 -0.6065334 -5.87485 -3.4320574 0.5029627 3.7883942 4.7846413 -7.5601716 -3.5064664 2.6485581 -1.3605096 -3.7850726 -0.49810225 -6.6607366 4.77072 0.5123051 5.298539 5.293468 2.755777 0.32530183 0.32379442 4.0659075 3.935969 -0.53358346 -7.167819 1.8510904 -2.261461 -0.9064323 -2.9780264 7.8535595 -7.143568 -6.7353606 4.215241 2.17926 -6.481857 -6.163826 2.7224371 0.6751073 -3.1609006 -0.16026294 -0.91674596 0.6402004 4.5888734 1.4337938 3.5692627 -0.48457032 -1.9377925 1.0028403 0.7019795 1.7714703 -3.1356218 -6.2992635 2.2819574 -0.38389432 1.9608779 -3.3846073 2.3089736 -1.6938131 2.3390357 7.930497 8.768214 -2.8765488 -1.0000165 5.2813125 -5.7757072 -0.22898176 -7.6578636 -4.1921043 0.8826727 2.237544 -2.09574 1.1611342 -4.1011734 -0.7670569 0.71269155 -1.3399764 6.332503 0.48900083 3.8598156 -4.128795 2.729945 -2.2777677 4.85757 5.0339656 4.1790705 1.3777705	Chlorendic acid is a bridged organochlorine compound resulting from the Diels-Alder reaction of hexachlorocyclopentadiene with maleic anhydride followed by hydrolysis of the resulting anhydride. A chemical intermediate used in the preparation of fire-retardant polyester resins and plasticisers. It has a role as a carcinogenic agent. It is an organochlorine compound, a dicarboxylic acid and a bridged compound.
118796887	2.8505208 4.39103 -2.2878015 -5.269048 -4.8130393 -4.044234 -5.675751 4.901418 -3.2453482 8.314657 6.8503847 -4.710849 2.9588535 11.709553 5.194066 -5.4896555 9.34247 0.46371067 -12.689842 -1.2039144 -2.9106908 -5.2291913 -3.4103384 -7.623878 -4.3759227 -0.82021976 1.4619721 15.688307 -3.6884875 -5.6294327 -1.1462955 -1.1053568 4.9770174 4.5048356 6.862839 4.3264933 3.8196485 3.5702283 -1.4248145 -0.95894283 1.2922724 -0.2631072 2.8762772 -7.452219 -3.8213289 0.85499305 6.765155 -2.7741427 -0.12984571 3.3897746 7.2118497 -3.6881487 8.056431 5.877215 1.7979217 1.5660626 -4.4309072 -4.5619354 -3.840375 -4.4138064 5.2520022 -5.0883865 -0.4718643 7.845204 -2.242723 1.8689787 1.1849916 0.026071846 2.5505674 0.48417675 2.3181334 2.5340822 -7.9671745 1.0630609 -0.7899736 -0.33369765 -6.1573296 7.2127757 7.4141817 1.3852437 -1.4628276 -0.90600455 0.07832801 3.7476966 0.0969702 -1.7064087 2.4347157 -3.7248855 8.8684025 -2.0869257 -1.2782803 -2.944399 4.287564 0.06904739 -0.062062904 3.4862185 3.1094387 2.799935 -0.577293 0.16942489 0.61318517 -5.0292983 -6.2673073 -1.7177638 -0.82503873 3.983658 -0.71338147 -1.41592 5.49558 3.299304 -4.652901 0.054907672 -8.529521 -5.2721214 3.479783 -4.2189217 -0.55619466 0.98822784 4.7502637 11.61647 6.4129047 0.09390628 1.9574063 1.1530216 5.1236205 -14.003852 8.314362 7.5406475 -1.563256 9.189545 6.060995 -1.340766 -11.030878 3.6841576 10.740853 1.9079616 -1.402276 0.31116897 9.807228 9.04497 -7.9362173 -0.3434168 0.39091963 7.4841194 8.750745 -15.754264 -3.642142 3.4531171 -11.485869 1.9920672 1.4243114 -5.3721504 -17.438122 6.5134087 0.5269973 -1.9374123 4.0699897 6.440954 8.529068 -7.5597057 -6.943779 3.5113397 -4.394126 -8.600245 1.6405557 -0.6302922 7.6934147 9.66877 -5.5782256 -2.0070019 2.6162724 7.612693 3.1193733 1.8900065 -1.2555405 -3.8309944 8.2840395 7.0394754 -5.752756 -1.2027359 5.6899967 -0.909416 -8.015079 -3.059193 5.258663 -0.045326717 -7.208805 2.7710044 -0.29876006 1.504867 5.015026 6.779665 1.6323032 -2.522421 -0.86895055 0.9042348 5.109686 -2.5882015 0.65337795 3.3771875 1.8779323 -6.1006413 4.0290766 5.1644354 -0.76510626 0.9118108 1.5640543 -5.6654954 6.744217 1.2910407 -3.101536 6.9105434 0.2883532 -4.218434 4.3117557 1.2427484 1.79854 1.7021438 3.76684 -1.3569454 2.8295245 -2.687008 -6.7044573 -0.31176865 -10.275829 -0.21821961 1.0911205 -0.6595749 3.0433586 -0.4504855 3.8366435 6.0962963 2.253836 -3.0168169 1.1940135 -0.2098721 0.4369744 -2.4292853 -1.6338046 -7.0985785 -0.390026 -3.0079005 -3.923165 -2.378666 -0.8333998 2.97496 2.8074684 1.0322573 -5.1512756 4.038839 2.3937316 7.001835 5.419477 2.051873 -1.800084 -1.9019334 4.833289 -5.80071 -1.512733 -5.3194375 -1.8206991 -4.63995 -6.6382437 1.0329248 -4.7371135 3.3027518 1.2825975 2.3642712 3.9170582 3.12301 -0.10241461 -3.594458 3.5920422 9.60194 6.286139 -0.44510245 1.2168932 6.234751 1.3215111 -1.5356938 -13.2368145 0.6654568 -9.274124 3.0262804 6.2526364 -4.582739 -0.7391064 -2.2396984 10.080645 6.252618 6.911204 4.045217 9.877292 -1.9879477 -0.29071298 -8.699981 1.8321396 4.9755387 3.335778 3.2274966	Aurachin A is an A-type aurichin that is 1,2-dihydrofuro[2,3-c]quinoline 5-oxide which is substituted at position 2 by a (6E)-10-hydroxy-2,6-dimethylundeca-2,6-dien-10-yl group and at position 4 by a methyl group (relative configuration shown). Found in the myxobacterium Stigmatella aurantiaca strain Sg a15. It has a role as a bacterial metabolite and an antibacterial agent. It is an A-type aurachin, a quinoline N-oxide, a tertiary alcohol and a furoquinoline.
122198205	-6.950268 36.072952 20.464159 -0.403296 6.3311605 -88.326935 7.4089775 -0.9833299 54.612186 16.67888 -5.206231 -23.756214 -45.670864 36.27906 23.506123 -13.58273 23.283535 -34.709904 -109.44349 51.181404 -25.056997 -60.837437 -48.341293 -22.427898 -43.82567 12.071968 6.8028994 26.252804 6.9930105 -22.800125 9.175459 -5.675577 13.721681 37.950222 78.83564 -3.993455 -22.527508 45.918037 7.9628425 -1.8390661 -52.241837 12.989443 -10.794555 5.971992 -12.59538 2.0893986 -5.228008 31.070406 -3.238936 92.61176 28.919542 -13.801966 42.42012 2.454796 64.69682 1.759886 -17.19624 38.638454 -17.53255 -9.74448 14.352076 -33.275482 1.1806556 25.689484 -22.903795 -4.706336 14.895874 18.333294 -5.347494 -35.209526 1.865802 21.480673 -36.50497 22.765898 2.95002 -27.98477 -70.86366 54.302155 -8.00456 10.918111 -35.117107 -30.511799 -20.59859 10.964545 21.848173 -5.819459 41.77421 13.33888 33.87159 -18.204111 -3.2770202 -3.8381476 -3.4076164 7.714111 -5.491426 -26.961517 34.953995 14.450487 1.9518206 -14.027573 40.93731 -1.3293371 -58.688652 -0.9760186 41.20569 21.866299 1.6242825 8.076306 8.811384 17.86742 -29.694233 29.563408 22.180199 -11.24456 66.01519 -41.39005 -21.954252 18.497435 46.799824 34.695747 45.180904 15.862615 -56.353447 -14.687895 23.961037 -89.77235 67.43121 33.05172 -54.99958 33.685448 -0.7494788 12.219546 -46.52801 68.401306 95.51146 23.702225 26.64907 -13.922279 60.74844 59.1172 -40.407578 2.2602563 19.284 16.443506 98.2946 -29.205338 -36.6895 71.19959 -57.031986 13.5293665 44.93384 19.514803 -38.58952 13.741041 -5.011679 32.9291 81.17791 45.555576 84.649635 -17.894627 -77.48199 5.0046487 -35.929955 -1.6077808 27.351082 -10.469195 127.17694 30.227373 -41.9141 -0.40111402 35.12443 47.734875 35.177467 -16.1012 -13.459204 5.4152884 52.740417 48.99237 -12.92159 -7.0458636 -49.33375 11.627952 -43.053486 -2.2245002 7.230986 -17.007557 19.088875 -39.209488 14.204136 -6.3445854 27.691261 24.89888 7.7639565 31.644567 2.1235569 35.076805 4.7245417 4.1269817 8.613314 9.946782 6.3960085 -5.2840304 25.676807 58.830345 26.90341 -5.773941 -17.059452 2.9716213 -4.201625 38.396297 8.486766 -11.905358 -37.59671 -21.203152 -25.18045 35.738182 -8.504501 2.4412932 21.340353 -30.881386 -12.503608 -10.517293 2.518587 41.32444 -17.88201 -46.04578 -44.700558 9.74526 24.701126 17.83005 2.516884 11.973007 16.134659 8.924226 -12.080468 5.532614 54.95225 -2.396152 -60.446945 -26.32795 -16.83931 -10.574132 -2.0464518 -7.0900884 39.963978 12.408054 5.365067 -32.808487 -8.834031 -8.284778 13.408422 13.618282 -29.407213 23.812435 33.478004 38.969555 -1.8774004 -69.22947 -31.655287 16.730185 -34.201195 -28.088705 14.188908 -4.2041025 12.069153 -21.955608 33.218018 20.694748 39.913834 -6.876401 3.2042491 5.74484 3.0929887 0.45880926 70.52192 66.28112 -4.311628 -32.460575 31.147663 27.037865 8.684046 -19.166367 5.098119 -2.1128943 45.21459 -39.386955 -27.030872 -20.845188 53.63072 15.377617 15.36798 -21.836662 76.48627 -4.1795306 23.393042 -60.28132 -9.609094 -17.940224 35.16923 16.727886	Beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-O[CH2]2NH2 is a glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucodiose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. It is a glycoside and an oligosaccharide derivative. It derives from a beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc.
2267	0.86569667 7.835911 -4.379594 -4.4652 0.99716187 -4.8265915 -12.270762 4.5473456 -4.6605 1.9541184 6.6668916 -8.2015505 -1.0009816 13.106615 1.1858596 -1.8354272 6.6745715 2.5632956 -8.788258 5.9453764 -7.423411 2.3694887 -4.7241426 -7.3362446 -0.8035911 -1.9185929 -1.0859787 10.802701 -3.4335158 -3.4136307 -0.7795252 -0.07483269 4.2098618 4.595034 2.061125 2.5361378 5.2059464 1.1360549 -0.56586164 -2.2088463 -4.176906 1.0197115 5.1166687 -2.5639343 -4.122431 -2.1386383 9.610334 -6.6639304 -0.65172595 1.0782892 6.352143 -0.22808318 3.3222578 2.1798036 -4.578831 -0.2608435 -3.9521616 -5.066412 -8.023451 -0.8205267 1.1922821 -0.18289338 -2.0716834 4.958454 -2.3053737 2.963082 -3.044175 1.5777087 -1.1938319 3.7319381 -1.8008807 2.0615687 -0.5828463 -0.9317938 -0.96365994 -2.2495778 -1.1523284 10.231932 8.967314 9.176142 0.42512557 -5.54176 1.7048713 3.0757382 -1.6910058 -3.460062 3.977541 -2.2524407 12.381876 -6.3748045 -1.5787127 -8.277006 -0.8555287 0.72323835 -2.1305983 5.239378 -4.0881934 -0.31171286 -8.338826 1.8005246 -2.3409135 -5.708887 -8.984061 -1.8814114 4.917755 2.4134007 1.1014019 -4.9096255 -2.0201292 4.5027027 -2.5780933 -4.1780767 -2.8746269 -3.7500575 10.550541 -7.238309 3.4968028 2.3118773 4.4327135 7.5057044 0.70461404 -2.602594 -8.206187 0.41567057 9.249685 -7.628859 8.058668 7.0418463 1.798106 3.4115508 6.9970636 0.6175878 -12.282311 5.4003687 10.62458 3.5144382 0.9946039 -4.1537957 1.5276041 6.525672 -1.6470773 -0.03211864 2.1106975 5.384155 8.974911 -5.0214314 -4.6972027 6.96647 -7.4772735 1.9507525 9.2329855 -4.8450346 -11.595263 0.6420855 -2.1990995 -2.197061 4.2106 1.6188453 1.8947889 -7.487367 -2.5179083 -1.4507496 -11.039392 -4.0095873 1.2867134 -8.119963 14.8512745 3.986724 -2.9500062 -4.506776 -3.134762 -3.0184681 9.8416605 -2.5630345 3.4386215 -3.8767076 1.4693455 -0.1985231 -7.1604447 1.7383542 9.549046 0.7280904 -4.526607 -1.7320507 7.0965524 -1.3364234 -4.6932917 3.706284 -2.912733 1.5153601 12.929968 -1.6856225 0.7400633 -4.485975 -5.833816 -0.7264564 0.7236823 -2.264918 -0.9249942 0.9145349 6.389049 -9.974684 1.7893571 2.0475535 2.9810734 6.4646077 2.4192321 -3.184306 6.783001 5.523279 -0.9629348 6.460197 2.6556506 4.8348327 6.519579 3.015837 -1.0367906 -0.69996905 -5.862914 -1.1925062 5.9596014 -14.723962 -7.3111143 -6.5560064 -6.4749236 -1.5866299 5.6320143 -7.764734 0.42612386 -2.6694684 -0.4931714 5.769818 4.941584 -1.1994884 -0.8652363 1.9519037 -1.021077 1.9540236 2.4342613 0.5596677 -0.9375895 -10.701906 -6.433444 1.4294782 -3.8025997 -2.6381178 5.283595 3.0697618 -7.4237413 0.92309695 5.435954 6.5970426 7.5805817 -2.1031208 -7.093623 1.9364216 5.9232273 -6.623461 1.3426126 -9.432089 -2.2106893 -0.9086242 -8.58338 5.24659 -9.180681 -2.475493 -4.8022537 0.5220941 2.7948303 7.564154 2.9988308 -3.427144 0.24831057 9.799519 14.308624 -7.721304 1.2497993 3.3920515 -4.7000713 -3.8201935 -10.7231245 -8.707356 -6.897417 7.063479 2.3695564 -4.152216 2.9577227 -2.6523015 4.308602 -1.3811324 1.6790625 0.942408 9.973145 -4.4905796 3.3577044 -5.9632225 1.9294178 1.8061223 -1.2979195 4.3088517	Azelastine is a phthalazine compound having an oxo substituent at the 1-position, a 1-methylazepan-4-yl group at the 2-position and a 4-chlorobenzyl substituent at the 4-position. It has a role as a H1-receptor antagonist, an anti-allergic agent, an anti-asthmatic drug, a bronchodilator agent, a platelet aggregation inhibitor and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of phthalazines, a tertiary amino compound and a member of monochlorobenzenes.
16126809	-1.9210905 -0.2743212 -1.8682159 -1.3018731 -2.9117126 -1.6478677 -0.497781 -1.9126278 -2.9158485 5.018454 4.6227155 -3.7332826 4.376861 -1.0204072 2.9661188 -2.2032511 1.0417587 -4.0988092 -8.267154 5.893985 -2.450415 -1.4201791 -3.7642212 -5.0665593 -3.867194 0.41602498 1.7712758 7.021966 -5.1572638 -8.417773 -3.3408008 -1.1699834 -0.46297356 8.13713 3.087058 2.8646655 -4.232511 3.8653452 4.116122 3.030305 0.52743393 3.4078147 -1.4951075 3.93205 -3.3763275 -3.6382658 3.7932415 -3.1862407 -2.072565 3.0529304 6.098538 -2.0859253 3.1770358 3.8693712 8.230899 0.46596014 -0.6792643 0.8937854 -1.3867189 -1.3981032 0.69466877 -4.7287626 2.435182 7.918656 -5.8654757 3.4963727 0.7523814 0.3908531 -1.9680799 2.49372 1.3327739 3.3809469 -8.687784 0.2399396 -3.4658508 0.1413838 -8.758526 -1.62521 0.9080748 4.802786 -5.4043703 -0.4356805 -1.6848527 6.7174077 1.5737478 -3.0730371 -1.4681258 0.7164698 3.665192 0.65933573 -3.8791978 2.1067636 -0.06569186 6.802896 -0.4352253 -0.8687055 4.2787056 -4.169397 1.8174212 0.22589236 2.2946212 2.0919688 -0.83497506 -0.46006674 0.21190967 -1.8107755 -0.06903536 -2.3824925 -1.7497959 7.671842 -2.9290805 -0.9228856 -7.4648657 0.5864391 -2.7342262 -0.5102325 1.381961 2.7678854 1.4510024 2.5323708 -0.7213503 -0.5701563 1.5434731 -1.7545459 3.4000106 -4.7554207 9.489858 4.134758 0.34826997 5.4536753 5.092049 -0.4691647 -5.4891343 9.201395 -0.31326216 -2.7612748 -2.433122 -0.013335958 6.4237456 3.6309192 -2.744625 -0.63990057 -1.9259233 3.1444733 8.384133 -5.657468 -2.6737273 4.046457 -4.937924 1.0175864 -1.2085245 -0.40158868 -2.4296894 2.4806216 1.6925352 -0.6309824 -1.171112 2.6337552 5.0653114 -3.7735863 -9.418258 -0.20396402 -4.5617914 -1.5362846 1.5308974 -3.9749382 7.8566957 8.689095 -5.5725193 -0.32421568 0.054695435 3.6345448 1.0771173 3.7741532 -0.06926191 -1.9920583 9.209427 7.3140025 -3.1452355 -6.256848 2.6785245 0.41457736 0.3526599 1.527215 1.1532586 2.884679 -7.1783724 0.73881286 1.486345 1.9014406 5.8930483 2.9749603 2.36082 -3.6743808 -0.7481014 0.1518165 1.6001056 0.69675696 4.5543947 -1.3967445 -3.4408934 -4.262109 2.3688934 5.1987224 -2.5109737 -1.1661928 1.5745468 0.5389855 3.4927452 1.4616168 -1.9382706 1.2629203 3.2313404 0.16907379 4.785107 7.277228 -5.5071225 3.6054626 1.2235365 2.9371428 0.37277856 -0.25995174 -1.6755655 -0.20112422 -9.067135 3.2680464 2.7623417 -0.19103295 -2.4819863 3.3820724 3.2026916 4.202907 -3.9983392 -3.2151713 0.42792752 4.5961285 -0.3171736 -0.8846212 -2.8286858 -0.22848293 5.756953 -0.37858632 4.1333942 -3.4504035 -3.0921097 -2.380889 5.4985056 -3.8870282 -3.0909507 2.1914496 1.150287 1.632113 3.973288 0.84310126 -2.3892882 1.6311401 2.3624957 -3.5090637 0.42881724 -0.45847893 1.9290231 -2.768138 -7.37663 -4.4147024 -0.96377593 0.45387998 1.740664 4.213977 6.7502093 1.0950434 -2.525382 -3.8364058 4.592594 8.370604 3.8065453 -8.085959 0.78180707 2.0241709 0.9562547 -3.059112 -6.2558494 -2.327776 -4.35234 2.4814548 5.6083417 -1.2440263 3.4371974 1.8169252 2.5872157 2.2678998 9.240969 -1.4788789 2.9919176 -3.9777288 0.367137 -3.7768936 -0.26030433 4.078445 4.830549 -0.1536209	Thiodicarb is an organic sulfide and a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical and a molluscicide. It derives from a methomyl.
443218	-1.4981802 1.6307269 -1.8318734 -1.7466424 0.3998294 -5.386514 -2.065881 2.199077 0.2787166 0.69987136 2.3136556 -4.930187 0.39144582 3.5570424 3.5166128 0.31880435 2.8683593 -0.21513155 -6.917143 2.7148266 -1.752522 -4.4960947 0.30013925 -4.097899 1.4622852 -0.38822117 -0.25394988 3.0592318 -1.875926 -2.4037962 -0.4123221 -1.0489584 2.4019797 3.6649842 0.68371093 3.1782634 -0.07829798 1.7075207 0.93193674 -0.07565841 -2.1809888 1.3124201 -0.14476469 -3.2273214 -0.48812914 0.47109804 3.2968578 -0.9117351 0.46808296 4.477946 2.9791715 -0.15743725 0.98280233 2.3124504 -0.83577734 0.9552986 -3.3180475 -1.9511173 -1.0167778 -1.8111575 -1.3169395 -1.7872452 0.3138612 0.6586977 -1.898124 -0.19311334 1.3677063 1.820457 -1.8615403 3.1518333 3.401505 0.6729059 -2.1193764 -0.4349712 -2.1061087 -2.5387578 -3.749855 4.076245 4.872639 4.391657 0.46537095 -3.068565 -1.0263528 0.90607 0.58901477 -1.1051089 -1.0477347 -0.059055157 4.411749 -1.3666285 -0.8046766 -2.9349043 -0.4478971 1.0008402 0.53234744 0.7718913 1.5552686 -0.8492167 -3.9935863 -0.2349857 0.75997776 -3.4216123 -4.5154366 -0.97881794 2.461913 -0.08031087 -0.7234052 -1.5382305 1.1126188 -1.2484593 -2.4000428 -1.1276212 -1.2753847 -0.22748624 4.346338 -1.9420996 1.4698061 -0.27350777 1.4663061 4.444891 2.2894614 -0.96360683 -3.7409182 -1.5732048 3.3924203 -2.1704085 3.5357242 3.4821281 -2.3041692 0.68503875 1.9057307 1.0569474 -4.7212367 0.10383491 5.519637 2.594875 -0.92469996 -1.5869479 4.1915803 3.9044623 -1.4536781 -1.5462272 -1.4260163 1.8805102 5.780934 -4.550376 -1.7581351 1.3222674 -3.5100257 1.1326039 4.4427195 -1.7583466 -7.31036 0.89335585 -1.2449424 2.1725492 5.078017 0.48339695 0.050407544 -3.7648997 -1.5611868 -0.9317402 -1.1841853 -1.3871988 3.7112699 -3.3071952 6.797624 2.23826 -1.3709259 -2.6905613 -0.30869976 0.20588383 4.612915 -1.3512541 1.7713506 -0.15520602 2.871779 1.4414783 -1.2616204 1.1503618 2.510959 -2.3125536 -4.649566 -2.2576137 2.8910687 -0.7475972 -2.8950222 0.77218544 0.41092667 1.6069275 3.7028232 -0.082892075 0.9689486 0.7064792 -4.876984 0.0694157 1.9160528 -1.449225 -0.79083145 -2.2591684 -0.57388765 -4.0108 1.3850505 1.9494232 -1.5217811 -0.7065116 1.0104566 -1.8375796 3.4433465 1.8795158 -0.94307995 4.2481713 -0.052946523 0.3643464 3.2386322 -0.21851623 -1.1369984 1.7017596 0.6143128 -2.2916994 0.42265224 -3.3364139 -3.9910412 0.6853781 -4.379522 -1.0821894 1.7258501 -1.1363094 -0.213862 -2.7767766 1.8824435 5.450938 -0.24955598 -0.84534913 -1.7271825 0.93803066 -0.22182079 0.11351998 0.70752394 -1.5725962 0.55694896 -2.0678523 -2.0216606 1.3919042 0.4758011 -2.4482052 1.3759673 0.043169618 -0.6215976 1.2966446 2.3572645 2.9920459 0.419253 1.265589 -1.7975577 0.030655563 1.513391 -4.0965085 1.4702107 -2.8938446 0.041651294 -3.1012094 -2.7852824 1.741901 -3.5305328 -0.5105561 1.3512331 1.3111799 0.6089493 2.1401684 1.6034224 0.11500105 0.775299 5.9544816 4.3682394 -1.6042793 1.9642122 1.7540691 0.16997474 -0.3305315 -3.2033165 -2.8034945 -0.7065449 1.8525887 3.0489054 -3.6548839 2.1442306 0.021738425 2.446986 -0.25948447 2.0934665 -1.1024278 3.0557542 -1.2589595 0.24966942 -3.5125303 1.9731209 -1.5391377 1.4088147 1.4425005	3,5-dihydroxyanthranilic acid is a dihydroxybenzoic acid that is 3,5-dihydroxybenzoic acid substituted by an amino group at position 2. It is a dihydroxybenzoic acid and a substituted aniline. It derives from an anthranilic acid.
13873378	0.7236347 8.086572 -1.3472453 -3.7212746 -2.845252 -7.4036417 -7.0006742 1.9381841 -5.345941 2.9378278 9.23492 -5.1132746 2.8919523 8.309245 3.9959817 -1.7382178 4.0470386 1.6278646 -12.17875 4.2113595 -3.8098164 -3.8032393 -0.9428288 -5.603141 -4.5258436 -0.1826144 3.576532 8.755568 -3.8879676 -2.930198 0.054638326 -2.6670692 0.3704695 3.0199745 7.097802 5.69072 3.3182888 1.3231113 -1.3074474 0.74769896 -0.6510265 -1.9908416 -0.26252595 -2.2414823 -2.4461875 0.5866795 3.6863332 -2.139604 -1.0826626 1.9632457 6.128973 1.5382292 2.6112628 2.0245202 -0.64475816 -0.058487993 -3.90933 -0.12724578 -1.3402742 -2.718287 -0.77974606 -2.640705 -0.27656072 3.8470237 -0.6137747 1.3801957 2.1645684 1.2600491 0.8206024 -3.3569689 4.0600758 2.8668892 -3.3997288 0.4800801 -2.1297424 0.04481861 -7.1452346 6.6637783 4.632455 6.3053017 -1.3753514 -2.2073033 2.0694501 2.6609378 -0.6195043 -3.3572505 -2.2698443 -2.5269914 7.262753 -2.8930886 -0.5421843 -3.713555 2.634132 -0.5320083 -0.19070125 2.0104022 -0.32897407 0.35675555 -5.108636 0.48406735 3.6539695 -3.9126446 -5.125754 -3.464333 1.0717412 1.3147287 -1.7295927 0.2404561 2.7717905 -0.99263227 -3.7270694 -3.2848876 -5.9686027 -4.06281 2.364081 -1.8848295 -3.5955288 3.2871685 2.4238365 6.499384 4.601769 0.15016341 -1.1121894 0.5276535 6.097043 -8.5623045 5.9263287 5.515938 -3.8808808 0.7241411 3.8815384 -0.5497464 -4.9866467 -1.0073403 5.489528 -0.98137206 -0.7411715 -4.016457 4.4283676 3.588531 -0.07151586 0.85492796 1.0107843 4.685424 6.7424746 -8.231628 -1.9742892 2.7494519 -3.978608 -1.4340258 3.1686509 -3.3757217 -10.228467 2.8598065 -0.30445367 -0.39302546 0.26953816 3.4556568 3.9437182 -4.333386 -3.215139 5.116545 1.2793666 -3.3769743 6.1182504 0.7860233 5.7053266 3.4087677 -0.6992793 -1.2041166 -2.1953201 7.1971836 1.6174755 -1.7960055 -1.8954914 0.708125 6.130283 1.2796787 -2.2129972 -2.4369764 2.261929 -1.0631859 -8.68469 -2.7347414 2.7992296 -0.7239439 -5.5732794 -1.2657869 1.1167057 1.736635 4.763229 4.219185 1.7937963 -2.4348624 0.29655418 2.6902864 4.699029 -2.007185 1.5387915 0.22018304 2.6750975 -2.6056302 1.2258736 0.44250953 2.8066113 0.85160124 -0.15344934 -4.5523396 6.8683085 -0.770617 1.0797664 3.7278967 3.3371098 -1.9074334 1.4871554 -0.4763747 1.9557079 -1.0836056 1.3611465 -3.0126157 0.03790097 -0.37609187 -2.532902 0.760535 -5.289102 1.7530882 -0.14070591 -1.36181 -0.6084644 1.720885 1.7147802 4.5109234 3.2676985 -2.0738306 1.609832 -5.143348 -1.7659061 -2.1694732 -3.511652 -4.383068 -2.5273817 -3.8639905 0.5142472 -3.0583863 3.4977353 2.810009 -3.3728402 -0.17716768 -3.157853 4.655643 2.33458 4.9418283 1.972595 2.4537857 -0.31744128 -4.027719 4.910723 -1.5872085 -1.7339554 -2.3752217 1.8960348 -3.9710665 -4.792951 -2.1841242 -3.7130122 2.26191 5.29888 1.261721 3.0460043 1.1954348 1.4578925 -2.8850334 -1.4500068 3.513764 2.9239972 3.043684 3.1625125 5.38069 2.8406413 -1.244287 -7.4480085 1.2659415 -3.508131 6.676785 5.218964 0.28746888 -0.1417771 0.32375145 5.084436 3.8786693 0.73199046 2.0124798 4.0154557 -2.6339748 0.19132687 -0.7440723 -0.58861804 1.1138172 1.0587411 0.7095876	Pyriculol is a benzaldehyde that is salicylaldehyde which is substituted at position 6 by a (3R,4S,5E)-3,4-dihydroxyhepta-1,5-dien-1-yl group. It is a phytotoxic metabolite, isolated from the rice blast fungi Magnaporthe oryzae and Magnaporthe grisea. It has a role as a fungal metabolite. It is a heptaketide, a triol, a secondary allylic alcohol, a homoallylic alcohol, a member of benzaldehydes and a member of phenols.
132472343	-1.4163744 5.063159 1.2392092 -7.192527 -3.8854287 -9.9734955 -2.0139844 2.5186713 -2.1473348 0.8171737 4.556993 -8.201926 0.15647799 -0.8946971 -2.0818381 -1.811951 -0.35214245 -0.7517576 -11.956786 3.8556974 -7.279391 -6.114137 1.6282382 -6.8282623 -3.7064266 -0.9070254 1.635039 11.330094 -3.195196 -7.4556437 1.7624161 -7.031621 -5.241421 5.6899915 8.605828 4.843477 -2.9848545 7.838563 -1.4788921 7.0178146 -4.1758633 -0.99735606 -2.236556 -5.3223214 -9.704456 -2.4315548 1.4369184 1.7633722 0.2835773 8.379352 8.992716 2.125769 3.859071 2.2574515 4.38796 -1.98808 5.074046 -0.35950792 -2.2922144 -3.5041487 -1.0488479 -7.413874 3.6063678 7.8260946 -4.06539 2.922796 6.770534 2.7701106 3.911267 -0.26269722 0.3483046 7.3586006 -9.856114 2.8524535 -5.1548386 -1.299715 -6.533103 4.0620456 1.9792484 7.4775987 -7.4878364 -2.0928154 -4.922966 4.2763443 4.9757304 -5.899252 0.46706992 4.1258864 9.116846 -2.9826193 -2.5347407 -0.30472904 0.23871434 4.171208 -2.3863456 3.6639268 2.4048882 -0.23848197 -0.1884642 -0.6099205 4.70545 -2.428973 -4.2237363 -4.5217304 -5.8846583 -2.079348 -3.8160279 -2.6717577 -2.868317 5.5664616 -4.8662086 -4.644046 -7.9814796 1.3416306 1.3975596 1.6051785 0.29215974 4.4727993 1.9258714 3.4769387 4.9692664 -0.5693351 -2.1496632 -1.3002881 0.24628711 -9.394741 11.920675 11.2875 -2.6138685 2.2274704 8.963248 -2.056638 -7.9875946 5.3643622 5.7125106 -1.3732057 -2.099339 3.22531 12.892111 2.5189185 -4.963051 -1.7294912 -6.607324 2.368 8.571959 -12.157488 0.07580372 5.442038 -2.9584377 0.58166164 1.3028928 -0.6058815 -9.759105 2.3773003 0.42853257 1.2094765 6.8167396 6.372294 8.905383 -4.1173573 -9.182536 0.99032736 -1.8014681 -7.8207507 0.021080062 -4.8638787 9.432907 6.242373 -3.89886 3.9399986 0.6730303 7.899409 1.2051528 3.732999 -1.8797126 -2.5359974 8.530902 6.5719476 -7.1749964 -10.780626 3.020966 -1.6430107 -5.4660745 1.9960283 3.558126 1.8263892 -5.928225 4.787018 4.0417514 6.8009515 6.49299 12.026065 2.68537 -1.6638409 -0.7681886 -2.5226786 5.1970315 3.7226453 2.15861 0.35204417 -6.1202555 0.8998477 3.1917746 5.7920094 1.1348888 -0.42990485 3.472052 0.4274066 3.495378 3.8865657 -1.0037929 -4.1010585 -0.6444179 -1.2431378 -1.7241104 1.1005791 -3.4834156 -1.6245673 5.715282 1.0979235 -1.717922 4.773855 -4.44884 5.5291615 -10.605103 2.5455503 -3.4623318 4.3316765 -6.4461236 3.7361724 5.618082 5.6405053 -5.55434 -5.8958197 6.7057 1.1945022 8.801666 -1.3779045 -4.475851 -1.2712059 -0.2722144 4.6729994 2.9704866 -2.561615 4.5070734 -0.81414247 -2.336312 0.68302983 -4.8902316 -0.8698753 6.9975543 1.562875 -2.8394067 0.08774595 -0.24827717 -0.2619079 5.894256 -2.7675374 1.3080738 2.4006228 3.5087886 -4.6724043 1.9131908 -1.7243772 4.6650715 4.7348 1.022243 -0.039867505 3.8762255 -3.0270762 -0.72652173 -2.878446 2.5158594 4.75964 7.9856873 4.2343273 0.091338575 -4.7013187 0.07279748 -3.2478662 -5.429387 1.3627901 -0.98741156 2.5621834 4.8077235 3.5759368 1.0648998 -4.188442 2.1602204 -2.7599773 8.385271 1.5436325 6.8929296 -9.262382 -0.6977744 -12.819663 -2.5173016 -0.49993503 2.2160487 3.4121063	(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid. A tetramer of (3R)-hydroxybutanoate; the major microspecies at pH 7.3. It derives from a (R)-3-hydroxybutyrate. It is a conjugate base of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid.
90659090	3.5454202 13.915921 1.852681 -1.243321 3.2851055 -17.084097 -2.2575355 7.4268427 6.9132237 5.414448 7.973893 -8.603107 -5.407439 8.118875 1.5060854 -4.1783905 2.0922184 -0.78795904 -19.321987 8.326399 -9.1374035 -9.770667 -9.551232 -4.6715302 -8.990041 2.48385 -1.5968374 7.216925 -2.7869956 -8.520921 -0.2938986 -1.3468474 0.090724975 6.8082867 12.743089 2.6438713 0.80341566 7.7427983 -0.45142066 -2.621207 -7.1744876 3.717132 -2.0461025 -4.327025 -8.467251 0.94880605 3.7905462 2.0473595 -1.5545404 5.5573497 11.886691 -1.1943259 6.548994 3.477313 9.589622 -3.5840685 -1.9148996 -1.3879241 -7.5117826 -5.26506 4.097969 -6.568289 5.1977115 5.9913316 -3.0502868 -0.18576004 4.496469 1.4040949 3.2606878 -1.4771916 1.8394483 4.8387475 -9.971569 4.0952535 -1.8784776 0.33552122 -11.112897 8.594218 2.3456025 3.8513799 -4.026435 -7.9019365 -0.77625173 1.2813146 -0.572006 -1.2052407 10.528272 6.8952036 9.555763 -4.9062676 -2.1135187 -3.1650555 2.2266054 -0.124552265 -4.9903903 1.1071994 8.207028 -0.9845669 2.3798187 -0.25430208 5.7536006 3.2494075 -10.40852 -1.8479643 1.6781392 -1.6724689 2.6833026 -0.59054244 3.0557296 9.113968 -8.326888 -3.1597195 -4.0996876 -2.0921035 13.833358 -1.0851607 -2.9121096 -0.77343476 9.452763 5.548209 11.146201 -0.9704468 -16.42373 -0.9612404 6.9056044 -12.603716 15.742377 11.25284 -2.9221392 11.093714 4.3744345 3.0005414 -10.761602 9.573422 17.74493 1.3347551 7.243213 1.0204078 13.28247 8.691965 -0.87871206 -2.9602618 1.0808083 5.9043994 19.002384 -7.612887 -1.9639198 17.250107 -11.132987 2.5633545 10.742035 1.8134325 -15.283133 -1.1436307 -1.3397177 5.929891 12.700134 11.89752 12.366788 -6.227607 -7.932903 -0.66133094 -12.581764 -4.4661703 5.549811 -7.0590277 21.066933 4.4839125 -9.225692 0.43890208 6.747443 6.025549 8.1152115 -5.452849 -1.3900472 -2.5244308 13.801584 5.478246 3.9418602 -0.15643759 -4.22206 0.9937309 -6.480564 -2.828228 4.5728335 -1.6768799 2.0106564 -3.1020703 3.1269662 -2.74375 8.479738 6.0678844 1.434686 1.0659753 -4.4118176 4.798747 2.551476 -2.2869995 -4.0130844 -0.62825745 -4.914055 -6.1888986 5.5756345 10.306165 6.9759674 2.814155 -0.2873561 -3.6190414 6.0905366 7.50763 1.6506689 0.30782464 -2.9289188 3.2948408 -4.607524 5.74227 -0.301898 4.741133 8.00399 -4.3629274 -2.7769105 -9.287827 -3.098124 4.3001833 -8.517678 -7.798189 -5.3881583 -2.1067233 1.5258871 -1.5029932 1.858518 7.140236 0.53071064 -0.18280862 -1.5907393 -1.7339644 10.813858 -1.6058248 -4.8659067 -4.6629753 2.8975205 -4.518409 -2.4884264 -4.1831474 8.658436 -0.25651932 0.6569714 -3.5733013 0.0047630994 0.18807262 5.8842225 5.2224994 2.4199314 1.9866085 2.6317103 6.854242 0.07657695 -12.368348 -4.9990664 -0.2686955 -1.4566048 -2.777773 0.51673764 0.06546658 4.5087214 -4.101647 2.1899996 1.6169541 3.9865015 -1.9671891 0.6983843 4.626877 4.490572 -4.04088 15.090171 10.32566 2.8633482 -10.451944 2.2835133 4.220638 4.4934955 -7.3728437 -4.8835287 -0.053310074 8.231375 -7.7403436 -0.82168275 -6.095523 4.8237476 -0.9932398 4.571029 -2.6383605 12.326292 -5.9710197 3.9366539 -9.434943 -5.589195 1.5749998 3.1422877 6.090723	(2R)-CDP-glycerol(2-) is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of CDP-glycerol; major species at pH 7.3. It is a conjugate base of a (2R)-CDP-glycerol.
3032792	3.2158043 7.0417185 0.87809926 -7.749879 1.8530111 -4.527616 -3.9105635 4.420363 -5.9757633 4.0204864 10.085961 -3.3756752 5.8755083 -3.5302496 1.3021622 -5.3873296 3.422833 -0.2871989 -6.6587267 7.358685 -4.4320316 -1.7831984 -2.5286336 -6.76863 -1.8315549 -2.2436905 4.4653373 3.968893 -4.814098 -8.100517 -0.638293 -1.9688392 -2.413109 6.4749403 2.305347 4.9449687 2.8320053 7.318619 2.9313893 3.6966777 -4.028592 3.2777038 -0.53678083 -2.6681821 -3.2571344 -3.155854 3.8032095 -2.4828913 -4.728202 4.7721434 10.466625 1.8000133 2.2178457 4.457489 2.6815457 -1.906158 1.8824289 -0.8208031 -4.139686 0.41099715 2.27644 -1.5370464 2.1973922 5.6942654 -2.006083 6.5177097 0.26073903 -0.60232955 0.82592446 3.3093982 -0.86767197 1.8170304 -9.711641 2.8666105 -5.339586 2.0043592 -7.164555 1.5120198 3.315207 7.97011 -3.519506 -2.3499708 -1.9487759 6.8037453 0.9517197 -3.376471 -0.27749813 1.2562146 7.493513 -0.8935053 -2.1284146 0.54157484 -2.656031 8.279863 0.77459383 -0.17101172 4.0764246 -2.4644752 -1.5294716 2.1041183 0.693533 -0.05506414 -3.6256595 -1.0711193 -2.71737 -1.2628548 0.8715677 -7.6303663 -2.4582195 9.122935 -5.8405385 -4.2982383 -7.7332854 0.56038535 -0.5537475 -1.9076071 2.4091241 5.714974 -1.2506744 5.2831874 4.1688695 -4.6204805 -1.8251078 -2.9995995 9.43393 -7.642142 10.532666 4.309229 2.1887248 6.6748047 9.186243 -1.6934309 -8.149668 10.941605 4.2333317 -0.24649261 -4.070692 -3.3205602 6.1575084 5.00966 -1.5040501 -1.9894667 -0.96265244 1.7063758 8.560569 -9.073915 -3.0188282 4.8041916 -6.605533 2.726922 4.819838 -1.3443539 -5.1995234 2.9058423 -0.69480675 -2.167564 2.4899025 2.0927618 5.8816733 -6.769498 -9.016846 -3.756119 -8.970813 -1.210257 5.2797885 -3.8508935 11.974375 7.942706 -8.607933 -2.7726886 0.27986836 1.279711 4.6504474 1.849412 2.1110127 -3.8743708 9.489119 5.4411874 -7.872393 -3.8720307 7.426285 0.38811028 -0.9957417 5.01665 3.2982705 1.9902277 -6.2491865 2.39176 -2.587449 0.9635524 6.5924153 0.056374148 -0.3816272 -3.3386722 -2.0693462 -2.4751925 5.3335733 1.2753694 2.2844088 0.54852045 -3.0916784 -8.014088 2.7923467 5.951724 -2.815842 -1.3847513 2.6595817 2.462532 4.487414 6.094966 -2.8940187 4.4843693 4.437761 1.0071719 5.4454412 5.1996355 -7.6439366 1.3158813 1.942216 1.3543291 2.01814 -0.6246573 -8.20435 -0.32339358 -10.488925 4.179994 4.8208294 0.58894163 -0.074989505 -0.14462236 1.5928991 7.390422 -3.3489437 -6.0170436 -1.4278951 5.0750465 1.5265653 -1.3304465 -1.0535884 -0.518293 6.383869 -0.33718836 0.95810795 -3.5626302 -1.7700582 -2.6196265 4.149811 -2.7516747 -5.2760777 4.508775 3.5518742 5.767789 7.0215235 -3.2063634 -4.839595 0.39678982 4.933791 -3.8440762 2.5961752 -3.5794752 0.13730866 -3.064535 -5.408365 -2.1466594 -1.566517 -0.5601752 0.13470489 5.6768904 5.132424 1.1308503 1.3212667 -2.4558394 7.4562435 6.2492576 7.3004866 -7.190569 1.2976043 3.3014627 3.5395722 0.7832145 -6.8572235 -4.989952 -5.434208 4.804771 6.8275113 1.1746149 6.482753 -3.0944016 2.8920863 -2.0925124 7.7236514 -1.062016 5.8049603 -2.8228273 1.9560647 -6.680631 0.39061776 3.0276778 1.6833743 3.6662464	Thiophanate is a member of the class of thioureas that is the diethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal drug. It is a member of thioureas, a carbamate ester, a benzimidazole precursor fungicide and a carbamate fungicide. It derives from a 1,2-phenylenediamine.
15119531	5.2036657 6.1671853 -5.0331287 -0.5490283 -2.7258444 -1.8861495 -8.219856 1.4711022 1.0310903 6.4394083 2.1565654 -2.3787735 1.3769919 13.671188 1.9485619 -0.76760757 7.5536156 -1.6107954 -5.3381944 5.2142444 -3.835 -5.588333 -7.93337 -0.970003 -4.5544686 0.8489971 0.76320434 9.281752 0.4172642 -2.8259158 1.4362698 -1.5972347 0.08928093 4.7081714 6.5125217 -0.7886565 2.1021984 2.069058 -3.966766 -1.2172935 -2.2899141 2.4596562 9.723007 -0.29255563 0.021655247 -6.8691883 3.0851655 -4.147189 -0.13184164 2.86492 5.9701514 -3.47064 4.2807255 0.97626305 1.6692826 3.4198167 0.053099416 1.1695633 -0.36004618 1.4755596 3.922946 -2.8667824 -4.6120715 5.6768627 -1.0514649 -0.8466393 0.8249196 4.289802 0.6724297 -0.56851906 1.28044 1.867498 -0.6591093 -3.2191553 3.2863896 -2.2746253 -2.6281576 6.501185 5.914676 4.6882367 -2.5588064 -1.2610192 3.9797888 5.272285 1.1812193 -3.8329625 2.1406193 -4.8523293 9.496322 -4.995382 -1.0331546 0.7072488 -1.2130986 1.9289241 -3.423638 1.8587065 -0.039974328 0.53447247 -3.2714615 -0.78543353 0.4569987 -8.031927 -6.2697086 0.06396487 4.3369474 2.1235085 -2.1720018 -4.1027155 -0.8191191 0.18175378 -2.6781864 0.5894422 0.9036042 -0.4543789 4.0813184 -3.8941782 -0.14296943 -2.0961132 5.8226533 4.0192213 1.8991039 0.7763553 -1.2900512 -2.859898 5.3976016 -7.0078473 5.8344517 -0.09772837 -2.4385643 5.716154 3.407745 2.0342314 -7.677484 0.8452194 8.663596 2.2970996 2.5219998 3.118027 3.2221093 7.287169 -1.0038667 -2.1749337 -1.036267 3.9896784 1.9338443 -3.0085647 -1.7842578 2.7441614 -6.334968 0.20051035 -1.3312311 -2.9610794 -7.2481894 2.9204037 2.7897255 -3.3274748 3.9513516 3.3653224 0.27089146 -3.974389 -3.9367468 1.7947661 -4.2663937 -3.2348955 -3.064574 -0.80214417 3.442068 2.3718088 -2.7311802 -3.2893057 -1.9802825 1.4073745 2.3696363 0.37190872 -0.39295405 -1.6642886 -0.9668334 4.7804475 1.8224384 4.686206 1.5478641 3.9739618 -2.990017 -2.2523263 2.8012626 -2.9431596 -4.7546496 1.1146879 1.8548778 1.6804539 3.9636273 2.3638382 0.95962363 -1.0396705 -2.4967241 0.6068826 2.4600556 -1.8822744 2.1741495 3.1758885 2.49174 -5.4794674 3.1742277 5.315208 0.62144005 1.6689739 1.3058511 -4.377945 2.8701568 3.0501308 2.301529 1.4254392 -1.2954159 -2.7212982 -0.08592635 2.3794985 0.5615407 -2.0963347 -0.7476639 -2.558981 2.893828 -3.7803216 -2.2829278 0.8496188 -2.3994627 -5.0244923 -0.28817272 -2.3564074 -0.20971003 0.32615298 1.2831753 0.06172526 7.3032055 -3.194688 2.535748 2.1411707 2.125747 0.6278418 1.0914923 -4.9393535 -3.076678 -4.7390747 -4.614538 -0.4138311 -2.086446 -1.6908855 2.51126 1.6651162 -1.8645799 -5.2537847 1.6109638 5.784896 0.27537268 1.5140986 1.2292435 3.1037216 6.131937 -4.1714287 0.2301999 -1.605419 -4.5294194 1.6476562 -4.8335066 -2.7678971 -8.585936 -2.9941022 1.7656478 -1.8593187 1.0528442 2.5652125 -1.1330909 0.26240027 -1.8360835 5.8304 1.2395941 -6.4268913 2.271437 2.9416885 -0.17280582 -3.4988723 -10.267574 -1.8528013 -2.5557332 3.294406 1.448286 -6.19994 -7.1070857 -0.077681005 3.8634326 2.4223344 -1.1121769 0.24578413 7.9404364 1.269784 -1.4964023 -7.7452326 3.936628 -3.1857705 -2.6281276 5.3360276	Inunolide is a germacranolide isolated from Inula racemosa, Rudbeckia laciniata and Stevia polyphylla. It has a role as a plant metabolite. It derives from an 8beta-hydroxygermacra-1(10),4,11(13)-trien-12-oate.
44263862	-6.214483 19.392298 9.425139 -1.2585343 1.5790207 -53.33584 5.401526 -1.9258294 33.482063 11.628449 -1.8355682 -12.727648 -26.195698 19.260786 14.072754 -5.0472584 15.409943 -23.18647 -65.4692 30.607769 -15.844448 -42.184933 -30.318613 -13.174659 -26.296907 6.7390366 6.1274056 17.705402 5.408222 -16.292658 7.3030915 -4.501137 8.908035 24.36004 47.28245 -0.32918996 -12.93824 27.545607 4.837372 -0.2840499 -31.556313 11.580362 -4.528092 3.4757466 -7.841698 -1.0431794 -1.50031 17.146992 -3.5303376 57.336403 19.919512 -9.2225 27.066002 3.046815 42.277737 1.9560978 -10.61846 27.38795 -10.069119 -4.5113616 12.4097 -20.627983 1.9557617 16.37451 -16.595995 -1.2519238 12.258261 11.622803 -1.4958386 -22.263802 1.6380359 12.082982 -28.12259 13.011385 1.8041606 -17.557074 -46.952538 31.728376 -1.8017395 7.04901 -27.078293 -20.184689 -13.5964365 8.045586 14.397751 -7.1549215 23.964632 6.0588703 21.918356 -10.5385895 -3.958914 -1.7269646 -0.83720756 9.087926 -6.417039 -12.45731 23.811033 6.7244806 1.2236162 -11.122596 26.268658 -3.2620606 -36.967747 -1.9932303 27.043941 11.88506 -3.437223 2.024913 4.1622577 14.01743 -20.293491 16.524246 10.808012 -4.8953505 41.0896 -26.084473 -11.719408 14.581141 29.331423 20.426937 25.298336 8.744813 -30.64187 -11.316269 17.871155 -54.66965 43.887592 22.205141 -35.243023 22.147223 -1.3664484 11.171796 -34.19351 43.46351 58.170685 12.797945 15.0100765 -9.419408 40.549187 37.8327 -20.7245 -0.15097632 9.11218 10.9509535 58.200558 -19.687843 -21.09004 43.945347 -34.20255 5.495801 24.019854 11.420845 -25.034271 10.683678 -0.6190045 16.279032 49.746937 26.492908 52.761463 -12.995871 -50.33442 2.7869165 -23.099817 -1.3432431 15.151313 -6.9421654 75.634636 21.684292 -29.459381 -1.3596009 22.81013 30.802307 21.771736 -6.326539 -8.302324 2.1528828 34.465294 33.339916 -9.123075 -4.002872 -29.535866 5.966686 -28.257025 0.5827796 3.6748357 -9.70751 9.076512 -22.786877 8.3783045 -3.53127 18.313393 14.483564 7.6612625 17.718153 3.3078783 19.842302 4.6346917 3.0733416 6.1977663 5.9627886 1.620781 -3.717627 15.067864 36.833427 14.715033 -2.5021303 -6.4200544 1.3032527 -1.9676529 21.513227 6.273494 -8.155881 -21.449402 -10.910496 -14.450781 23.955456 -4.6062346 0.045008443 12.03634 -16.950043 -5.220461 -3.4828987 -2.3015203 25.266546 -10.555155 -26.254698 -26.660006 8.251761 12.753609 11.436087 1.1967995 6.2797427 7.929336 4.619073 -6.660166 4.1917715 29.70855 -1.3940463 -37.080074 -17.39036 -9.394743 -4.7685504 -2.6735232 -5.3740563 23.84792 6.4588795 4.707365 -19.398497 -6.7308846 -7.2314935 9.120942 9.162686 -17.196796 16.83854 17.096807 24.271732 0.674056 -40.462708 -17.594355 11.139077 -20.572262 -15.736663 6.2925563 -3.3547869 5.3847675 -11.391511 18.91383 14.013484 26.381317 -4.4021544 2.6302946 1.3117884 3.394845 2.0412219 41.41536 37.631104 -3.872322 -18.689157 19.188068 18.137949 1.5308836 -9.329742 6.1554394 1.8497384 25.595566 -24.947546 -16.840445 -12.688444 32.382446 9.112648 12.132474 -17.466469 48.462788 -4.472673 11.772571 -40.758152 -7.03263 -11.731923 21.530848 10.6141405	Alpha-L-Fucp-(1->6)-[alpha-D-Manp-(1->6)-[beta-D-Xylp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc is a branched heptasaccharide derivative consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)-Man-alpha(1->3)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->6)-linkage. It is a heptasaccharide derivative and a high-mannose oligosaccharide.
118025623	3.244409 13.521567 -9.51068 -6.0678844 1.6283883 -8.888993 -19.442354 1.4143972 -6.0290346 3.892575 10.626114 -11.357184 -5.5179935 19.027744 -0.64007527 -3.3896284 9.164239 -0.3016556 -15.602057 12.886435 -14.163957 0.61846644 -5.14357 -11.053735 -8.41372 0.6358119 0.9022704 14.119443 -1.8831657 -1.413749 -0.25110066 4.601821 5.4675198 14.961194 2.92386 2.9692435 9.406576 4.031782 -3.316639 -7.384625 -6.0692587 0.3088488 3.0563333 -2.0412128 -6.5451965 -7.233179 13.111543 -15.100481 0.09226604 1.8815786 8.5698 4.3170314 9.462901 3.682245 -1.5695071 8.0510435 -3.0232048 -4.53952 -10.024306 -5.2532644 4.5383024 -5.0089602 -0.6200735 8.870117 -5.412802 -0.31095546 2.3492765 2.7225735 1.7935185 7.0456696 -0.05872965 5.8773994 -6.0765066 -3.4628806 -5.80341 -4.7306566 -5.1441784 14.514389 18.06127 11.147239 1.9044464 -7.706294 0.60733765 4.8842053 2.2079136 -7.5739136 1.9065193 3.1539354 21.52899 -7.6157007 -10.394279 -14.778535 -2.2054303 0.28354442 -4.840312 6.8054376 0.8400077 -2.877072 -6.6097 7.4196954 5.658605 -13.351453 -12.500727 -4.0265064 4.393339 5.697318 -2.3744628 0.34963 -3.9014766 9.053974 -6.666369 -2.017725 -3.149207 -5.984349 9.497426 -10.883211 -0.8091881 5.863335 3.167464 11.558733 8.758509 -8.201289 -10.675332 -0.5570555 9.622919 -10.9627905 20.26065 8.630882 -2.9255402 7.222627 9.487888 -2.7314792 -19.81263 10.005377 20.129652 3.8348346 4.3812437 -3.2796643 4.378229 7.326746 -5.6528416 -0.24516527 2.5351632 8.687535 11.565582 -13.216068 -9.005576 12.670034 -13.928362 2.1358688 8.02463 -7.3179398 -8.099825 4.2097654 -2.9090798 -4.9684095 9.361245 6.5634084 1.5210018 -10.541632 -3.8803144 -3.328847 -13.111492 -2.1290529 -1.2171103 -12.9544525 21.521387 2.8963432 -1.3352298 -3.9768982 -5.500351 -6.184615 17.885115 -3.1716156 5.939663 -7.058303 6.6731114 2.636944 -5.361011 4.482578 10.66966 6.2696476 -4.8084517 -5.2598157 13.086616 1.846283 -7.9262547 5.4761243 4.669648 4.5753646 20.39517 -0.24565302 1.238081 -7.691343 -4.5586395 -5.9157305 3.0393512 -5.1020865 -0.377442 2.9580626 9.590073 -9.015849 3.5249555 5.7510037 2.954288 7.348728 -3.1318676 -3.311974 9.772808 7.2747326 -2.755946 10.197577 5.8943624 8.22226 12.530966 9.26014 -0.6044964 1.3550231 -12.800426 -0.08432124 9.261691 -20.346075 -11.154064 -7.814696 -9.816955 -5.130113 6.5437574 -10.139813 3.4081185 0.54280955 2.9251373 13.079119 6.5322833 -5.7119865 3.2179823 7.1031947 -1.4848828 7.0770593 1.5707134 -0.89930534 2.0879111 -13.430897 -9.960112 4.781604 -4.603451 -2.405782 9.214183 5.1917624 -10.464133 -2.4707513 6.6842217 11.23074 13.912731 1.6372826 -12.737889 3.2740293 8.819882 -8.294851 4.676421 -11.266082 -3.1712806 -2.7052402 -7.281093 7.8838325 -10.643171 -3.8910906 -3.8328292 2.6406343 3.0592182 7.2801895 1.848246 -2.6868448 3.7675626 10.142621 24.596844 -11.399823 0.7343514 2.4353507 -6.916268 -4.128816 -16.592041 -5.166555 -7.540744 11.229458 5.270568 -4.8975368 0.7080447 -5.3715343 4.523248 -3.3033257 6.339451 -2.0143552 15.213935 -8.156345 3.3753686 -15.418317 0.7626108 9.352211 1.8069227 6.2208495	(R)-fluoxapiprolin is a 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide that has (R)-configuration. It has a role as a fungicide. It is an enantiomer of a (S)-fluoxapiprolin.
71581153	9.359261 26.27804 6.198247 -12.369975 6.6077213 -29.246857 -7.6289964 17.963884 -3.7014983 19.860653 26.102795 -20.757355 3.625157 7.863351 6.5866394 -11.4356785 11.439814 6.7858553 -43.588264 15.2147875 -20.269331 -19.765686 -17.774696 -27.750145 -20.20007 14.215115 6.083254 29.293005 -12.699909 -19.684395 0.068083964 -6.1943345 0.61039174 19.951698 31.045685 15.697537 2.0451097 31.241606 -0.595966 10.365786 -10.886442 -10.227698 -6.876053 -9.457248 -28.722383 2.6545072 6.1187453 2.4452233 -5.173109 15.151381 28.648571 5.764047 19.892113 17.677824 21.4113 -12.532681 1.3987467 -0.5708101 -6.5681562 -17.157381 3.968168 -23.104597 10.13954 30.059122 -0.47466856 0.13494176 6.3241396 1.3461721 10.6499405 -5.0106087 4.4135246 4.72056 -25.071411 12.9286 -1.7579918 6.195136 -20.733105 17.965908 9.955817 8.741276 -13.73572 -9.426699 1.8644074 20.502605 4.5981355 -3.3274798 11.506855 6.862474 27.999008 -19.764668 -1.7046145 3.4942474 17.053802 1.2112117 -7.913169 -2.5925522 14.350528 -2.652364 9.315365 9.178472 15.0857 11.615754 -17.842623 -3.1388528 -10.786689 4.1582184 1.7391971 0.8344878 13.300478 30.812899 -22.60931 -0.44519645 -24.116335 -6.9405136 12.876673 -0.9756489 -9.693483 9.881844 19.954523 24.263733 32.496323 0.3714361 -23.558697 -0.4078976 20.069925 -41.725296 37.72536 28.944235 -7.954646 31.626036 24.850857 -8.664333 -22.33623 23.01664 35.67438 -4.423133 12.275489 1.2184304 40.02205 20.100874 -5.931368 -4.555917 7.23114 21.697308 37.0115 -39.74984 -11.9914055 37.364826 -32.70921 3.5350566 16.457296 -1.2499166 -32.924355 6.650558 -12.128081 9.146761 21.259558 30.3481 40.221577 -15.211558 -26.0974 6.860108 -24.852718 -16.095385 18.93249 -9.236726 32.555283 23.610455 -19.7321 5.081005 8.122573 19.80977 11.840497 -2.9623687 0.7277648 -4.0876474 38.22933 12.630106 -12.538868 -12.237277 2.6633368 0.018229231 -11.776137 -1.7146435 24.375023 5.670551 -6.2127237 -5.954561 7.7837267 6.9502068 17.609392 24.105537 3.417591 -6.757038 -3.073643 13.019337 8.2593975 2.7486422 4.277425 0.69345534 -11.443098 -9.269432 15.451523 15.771585 6.664213 -4.4487524 3.2016191 -7.4456472 13.682834 10.873459 -0.65280265 6.5346274 8.974638 -8.245979 4.9122515 8.201817 -7.211829 1.1203175 20.36438 -6.592801 -8.266412 3.2041628 -15.248627 12.761542 -35.68517 -3.9829235 -14.489985 0.24937665 -4.7165265 4.9215612 4.377794 14.139962 -10.232585 -11.266898 1.2554291 2.4288933 29.775784 -6.231669 -12.197397 -9.68435 3.5029278 -2.0314229 0.705252 -7.4226165 12.165901 3.0941527 0.44805384 -9.444502 -8.6363535 12.301385 23.712626 8.798354 3.4243433 2.7786646 1.3526082 2.3603947 14.610247 -25.2492 -15.22314 -9.5806 0.98863447 -15.950124 -7.886098 -7.401163 10.323679 -2.3190386 14.489092 -3.4712865 17.99887 -9.942093 -6.815346 2.9208055 13.267086 1.0059438 19.038776 20.575817 -6.4401374 -13.129662 8.863266 -3.6049697 -6.3602204 -0.843235 -11.962835 0.91233146 20.265951 -1.3322388 2.573967 -11.249167 16.778374 2.7758374 20.411444 -2.3168263 19.983498 -6.0891643 7.929296 -19.957893 3.3616147 8.928138 8.379306 10.688316	(13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoic acid. It is an unsaturated fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA(4-).
14044109	1.609938 2.714068 0.440043 -2.6342602 -1.4559311 -3.2440617 -2.695271 0.027959943 -0.69998515 1.7234766 2.8031244 -3.2385426 -1.0379251 2.5669153 -0.7899622 -0.33818296 3.7366567 -0.06402551 -2.5273318 3.6666439 -1.4507396 0.49788958 -3.583686 -2.8802528 -2.0228539 -1.0796614 0.8214903 4.319371 -1.2124656 -1.2528031 1.1785021 0.05087939 -0.4538849 2.8907604 3.0217788 -0.0109138265 -0.56025064 1.8689321 0.70094126 0.5195953 -2.335947 0.8564911 1.7574551 0.6475122 -0.8318969 -0.58333814 0.8850196 -0.5416383 0.12469058 2.055949 2.2004411 -0.63944083 0.51940215 0.4188236 -0.12739739 0.7264564 0.37532938 0.47660553 -2.1973715 -1.3544247 0.9356081 -1.998176 -0.55503017 3.280974 -1.2751598 -0.2531517 0.047605686 0.6414121 1.287833 0.30392504 -0.5886301 2.0328488 -1.1476284 -0.2116899 0.02927398 -1.9004507 -2.05849 4.2879333 1.0880369 2.3890295 -2.6755223 -2.7510045 -1.5639856 3.2242064 2.7281551 -2.8278508 0.5598222 -0.3862057 5.5122356 -2.2801564 -0.37697986 -0.08442107 -0.38262892 2.1109476 -1.3915534 2.1016762 -1.1535141 -0.21449174 -0.91348684 0.13322505 0.89826113 -2.561335 -3.8703706 -0.950384 0.9417494 1.1684463 -1.2844357 -2.5240097 -1.5068445 3.9213178 -1.1939415 -0.35134742 -0.019869447 0.45201492 4.0579457 -2.9438531 -0.76156056 1.0355494 1.99839 1.7788486 0.95368266 0.42833805 -2.1368048 0.40010098 2.33575 -4.3534193 4.799877 1.9533621 0.09883782 2.720066 1.7927052 0.73222095 -5.0417914 4.814206 3.772308 0.8547054 1.9285227 1.6360433 4.1536345 3.044571 -1.7872465 -0.21109155 0.88057566 1.48944 3.6770456 -2.2717547 -3.0210803 5.1290617 -2.0739694 1.972794 0.48791832 0.836352 -1.9203235 0.65794325 -0.14934549 0.41208094 2.5001688 2.543822 4.4479556 -1.5761025 -5.0701537 -1.051817 -4.1862664 -1.6684022 -1.1149558 -3.6782303 6.9608464 2.5108151 -2.710325 0.040465157 -0.48784757 1.0277019 2.4739594 -0.3192375 -0.20500176 -0.51978946 1.1450336 4.04827 -2.1704125 -0.81734276 1.3132778 0.72725916 -1.6313766 1.2444847 2.0410516 -1.0637106 0.1710269 -0.06252936 -0.06849078 1.9501044 3.034183 1.1065396 2.3502045 -1.560474 -1.8999794 1.3161685 1.4036303 -0.4149402 1.1200113 1.6841861 1.5603726 0.2987606 1.2401626 2.8880234 1.1897523 1.713383 1.4839153 1.1616509 0.024494454 4.158637 0.9135252 -1.1930848 -1.071071 -0.59650534 1.4498029 0.9559735 -0.6544349 -2.1057942 -0.21851355 0.6752885 2.7830744 -0.9188149 -1.4221026 -0.29790622 -1.8282739 -1.5067408 -1.0701449 0.0865863 -1.715284 1.102295 -0.8010986 -0.30208904 -0.7242887 -0.1995451 0.762915 1.753411 0.93646455 0.7930763 -1.2492592 -0.75096494 -0.28755718 -1.4655987 -2.1841762 -0.24369423 -1.767289 -0.954949 0.5514411 1.1372 -2.5848956 0.2687462 3.3111656 1.2529787 1.3836956 -0.70170224 -0.116956145 1.8436842 1.1782587 -3.3288999 -0.4524014 -1.6658309 -2.4056833 -1.4898429 -1.3508245 0.41507846 -1.1783425 -1.2880956 -0.21681862 0.41130206 2.8477492 0.63078207 -0.5152432 -0.49650097 0.45795226 1.9794627 4.0986195 -0.85869616 -1.5335958 -2.4016404 -1.9431057 -1.0269333 -4.1185775 -0.5988224 -2.61396 -0.06703389 1.665524 -2.2087994 0.023348182 -1.1430767 2.366011 -0.5110783 2.257554 -1.1192816 4.665562 -1.2678646 0.2664765 -4.1390452 -0.6924437 -1.2325616 0.8349412 3.3544502	Methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate is a carbamate ester that is the methyl ester of 2-(hydroxymethyl)pyrrolidine-1-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol and a carbamate ester.
1401	-1.8817294 4.806385 -0.97419727 -7.7190223 1.7910384 -4.319875 -9.192446 5.48023 -5.738739 7.302207 13.35054 -11.073262 3.900207 11.59297 7.356868 -6.5576396 6.6263986 -0.40307105 -17.569933 6.9352684 -8.766966 -6.6760488 -1.3996885 -13.537508 -6.0605965 2.650989 1.4608157 13.200482 -5.6450562 -8.405415 3.6288004 0.4569504 2.2905345 14.034446 4.608913 9.327104 0.6282308 9.044969 2.9789739 -0.4694821 -1.7726979 1.0754714 -5.1509743 -9.488726 -0.8058696 -4.7192965 10.582095 -6.9038 1.8789911 10.598006 10.429877 -1.6497376 8.443275 7.842675 4.0364137 1.3224835 0.2128938 -3.3689535 -6.3101845 -4.7624316 -0.8091217 -4.971947 1.9880381 8.957236 0.35855407 -2.9629827 3.129485 -0.3785433 -0.8358087 6.0640073 0.21063033 0.40740478 -10.949665 4.0795875 -5.18522 2.5662045 -8.773624 8.821748 11.012683 9.12931 -3.327346 -2.8422925 0.58417046 5.655776 2.3309085 -0.86201227 0.4535013 -0.8698454 15.700041 -5.3595867 -5.741992 -3.6987107 1.0282533 2.2580583 3.821635 2.895368 4.032453 2.0838861 2.154667 6.0642576 -0.5775258 -5.279053 -5.502382 -0.8981205 -0.65772337 2.512196 -0.26576665 -5.5340743 1.4470059 11.86145 -10.988789 -4.6257186 -12.8901415 -6.00187 6.529322 -3.9190292 2.2334878 7.1405797 3.2107806 11.666192 9.59673 -3.160721 -6.0831127 -1.7178009 12.834991 -14.074022 17.48602 8.292138 -2.9062467 9.594378 11.238007 -3.1848726 -14.915369 7.560594 12.845162 4.1863413 -3.0139754 -2.1995752 12.139574 10.0358925 -10.042347 -4.622069 -3.8129869 6.6923637 10.841759 -16.995842 -6.0444603 5.5766196 -14.210038 3.7898555 9.520446 -4.254366 -17.596907 7.304683 -4.0492334 -1.6706405 6.8118734 3.387389 8.667903 -11.324368 -6.081793 -1.2886173 -12.426076 -5.616241 11.608695 -5.076753 12.588451 12.599201 -6.019842 -1.8253787 3.714934 1.6248853 7.581625 -1.5360984 4.2307267 -7.352847 10.670103 7.440746 -10.691773 -2.877813 8.288531 -0.855125 -4.392358 0.2415042 8.81273 -0.8044114 -8.103274 7.859695 -1.3481731 2.6052866 8.717827 -0.88474077 -1.8145461 -1.5968019 -1.2858641 -3.0394518 -0.8179882 -3.9393582 3.1818812 -1.0778513 4.180859 -9.327196 3.6133826 4.6921997 -5.299158 1.9594661 -1.9831693 0.69156396 7.1694136 4.377648 -3.337658 11.508841 7.2667713 3.751628 8.366257 6.8289866 -4.297545 8.079844 0.41227412 0.14557268 3.978126 -12.663443 -11.375613 -0.38887632 -14.07811 0.05318302 9.896347 -5.442 3.7906823 -4.2023177 -2.1309912 12.335887 -1.302023 -10.089838 0.29111093 6.093783 1.0646522 -0.21229452 4.8711605 -0.026425932 3.0231872 -3.0234263 -0.0883356 -3.8235955 0.1401464 0.41590688 9.061299 -1.7742094 -5.5150585 3.97249 4.376075 6.269476 13.102063 0.8907456 -8.460488 -2.084242 5.2110424 -7.4980702 2.0031586 -8.225012 -0.45371222 -4.0907893 -9.856246 4.1148157 -4.652194 2.7435532 -0.3638811 2.4653718 6.224203 4.951307 1.3844595 -4.477795 6.491402 10.187923 17.232147 -8.907883 1.9453647 4.8801985 5.667424 -1.2210699 -12.22644 -7.903935 -7.534693 8.639965 11.0700865 -1.5209047 5.596937 -3.1008697 7.0647016 -2.0844564 7.292125 2.4546082 11.370677 -6.3364534 2.3785563 -12.059426 2.438233 7.296376 1.0269885 5.4824085	PD173074 is a member of the class of ureas that is 1-tert-butylurea in which one of the hydrogens attached to N(3) is substituted by a pyrido[2,3-d]pyrimidin-7-yl group, which is itself substituted at positions 2 and 6 by a 4-(diethylamino)butyl]amino group and a 3,5-dimethoxyphenyl group, respectively. It is a FGF/VEGF receptor tyrosine kinase inhibitor. It has a role as a fibroblast growth factor receptor antagonist, an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pyridopyrimidine, a member of ureas, a tertiary amino compound, a dimethoxybenzene, an aromatic amine and a biaryl.
28305641	1.2637804 2.1906254 2.207788 -2.5239623 -0.9004521 -4.54794 0.6778391 2.84873 -0.891879 2.497253 4.408389 -4.0281234 -0.41460344 -0.7594962 -1.8358858 -2.4840143 -2.6932154 0.25754178 -2.5143151 1.6325161 -6.2118964 -4.1974077 -4.7966704 -3.2070498 -2.0111659 2.4177613 0.67019707 1.4211398 -1.2244276 -2.9473686 -1.5643313 -3.312207 -0.18386999 2.1003318 3.2581031 1.2163031 0.15045217 2.401171 0.1802902 3.9390826 -2.5215638 -2.7851975 -0.9570895 -0.45187744 -3.078502 2.508931 1.5898687 -0.014694251 -2.7379582 0.58924574 5.8466425 -0.88518727 1.9709119 1.7260933 3.33664 -1.3023082 1.7285107 -1.4758745 -2.7533448 -0.2213728 0.42778465 -1.7213131 1.9019321 2.2058058 -1.0903229 2.3238957 1.4053131 -0.21862198 1.6375548 -0.8022653 0.4009253 2.1414447 -4.0730157 -0.3302498 -2.191781 -0.16756219 -2.8612602 -0.7193508 -0.44171762 2.0773432 -2.2735548 -2.7843025 -1.069479 0.19771498 0.46967313 -2.2806878 3.010182 3.779598 0.75566924 2.450516 -0.63467634 1.3620884 -0.30531698 0.036980852 -3.837106 1.7515241 2.3721206 -0.8425487 -0.043061867 -0.2732554 2.4149497 1.98064 -2.5491211 -1.5797789 -2.4281442 -1.7802286 0.28266165 -1.2871708 0.6762535 3.2575243 -2.8396733 -2.3253222 -1.7681261 1.3894889 2.9250538 0.27656814 1.083955 -1.5572268 3.020023 1.0081762 4.0635386 -0.37733126 -5.0563884 -0.8147521 -0.18811433 -3.1542032 4.456196 5.0564537 0.62965107 0.71205795 4.1078663 0.20539398 -3.0815644 1.5550618 1.7161541 0.34777233 2.6487167 -0.5888444 5.67663 -0.9057702 -0.18864322 0.07024588 1.1317744 4.048825 4.2549677 -3.7438061 1.3429905 3.8600395 -1.2561195 1.0365723 0.54505336 1.8091233 -4.990249 -1.9637077 1.5045118 0.86706704 3.7357423 2.6874526 2.1014662 0.70255595 -2.8135836 2.1379435 -1.8985825 -3.1402097 0.82751673 -4.7811384 3.3845747 1.1778756 -4.5430984 1.9875082 0.98945004 3.4617577 0.5555662 -1.1004668 0.23921806 -2.2969916 5.468412 2.3409662 0.38829565 -5.0709343 2.5251722 1.1169142 -2.2507672 -0.23539667 1.1383662 -0.5723923 -1.7411754 0.56098366 2.3704884 2.0176969 3.364047 6.499523 0.105022855 -1.748174 -4.114801 0.96079457 0.7577075 0.84604144 -0.35436222 -0.28326163 -4.9294877 -0.6572902 2.265009 3.4046497 0.7589272 0.21869048 1.5073332 0.9923464 2.848733 3.5138934 -1.0433512 -0.69143146 -0.96804833 -0.08860086 -0.06039588 -0.037613988 -2.524191 0.5446333 3.185837 0.49637932 -0.8148782 1.0969918 -1.6153016 1.4154145 -4.34377 -1.6661209 -0.97945005 -0.7945984 -2.987258 1.7773275 -0.98638225 3.2860305 -2.434134 -1.1435113 2.6485348 -0.8911089 3.0218503 -1.6538999 0.5503241 0.85970354 2.5546944 0.59193945 -0.6234245 -1.9778998 2.4740171 -2.1243064 -1.3524624 1.8178465 -2.25064 0.94406164 2.500787 0.998145 0.83458805 2.3218598 -0.43985274 0.65940404 1.4493761 -4.599582 1.6707866 0.31154713 1.16036 -1.1385094 1.0490352 -1.1063983 2.3700366 0.9026493 1.9648511 0.13451469 4.039099 -1.2885119 -1.0450952 1.7397348 3.1980417 0.506959 4.531494 -0.06467347 1.9845016 -1.9703846 -1.6058182 -0.86135375 -0.0901662 -2.1394897 -4.2939353 -1.0244355 3.837755 -1.0124458 0.008382123 -0.41491622 1.0663569 -0.012677453 5.7146087 1.1183976 1.29884 -3.2701144 -0.3261435 -2.591281 -2.113125 1.4200187 3.4251099 1.4165568	(2R)-glufosinate zwitterion(1-) is an organic anion resulting from the deprotonation of the phosphinic acid group of (2R)-glufosinate zwitterion. It is a conjugate base of a (2R)-glufosinate zwitterion.
86289756	0.15104802 6.904554 -1.1226196 -5.515633 0.6380238 -12.39405 -4.378644 5.8198485 -0.6650312 2.92104 3.6906881 -7.8460217 -0.74478996 5.5573063 2.14362 -2.2589927 3.4856486 1.832176 -17.795002 6.9661055 -7.9916925 -8.472205 -2.74848 -11.677779 -5.039244 2.6495345 -0.042887688 12.529215 -4.2413273 -7.426981 -0.37750274 -4.327008 1.6567564 7.5156984 10.404021 5.589972 -2.6689594 13.307016 -2.8103888 5.1611013 -5.79358 -0.640645 0.59153545 -3.908371 -8.080922 -3.9120088 2.024065 2.038841 0.19280303 10.719064 9.318094 -0.5885967 7.380732 4.4641476 5.729141 -5.9388976 -1.746019 -1.5711029 -3.5517912 -1.4266591 -1.849478 -7.1607633 0.7528464 11.831176 -1.8870121 2.2982275 0.043084085 1.9457536 3.229134 -3.317834 -1.1506351 4.729845 -8.3506565 5.3036575 -2.336892 -2.153289 -10.43955 9.804181 3.9700825 9.691229 -7.474024 -4.145961 0.4095788 6.7095 0.70605016 -4.2681313 4.25515 0.45508513 12.887522 -5.6729317 -1.5493766 1.3530866 2.2055852 2.2554474 -0.6777259 -0.5488936 1.7969221 -1.1155256 -1.8445485 0.55660117 2.8838174 -0.8544285 -9.14399 -4.044079 1.1932828 4.4376416 -0.16581672 -5.8997216 0.6270885 8.496905 -4.848781 -0.64123476 -6.096422 -0.86464477 8.781998 -6.102916 2.6062133 5.399317 6.8074265 10.494349 8.869539 1.9000374 -10.783387 -1.8746284 7.593969 -18.268166 12.953286 10.55415 -3.4053752 5.585335 11.373158 -3.8127265 -12.414521 9.010065 13.437304 1.9104908 1.824592 -2.7842712 12.377586 9.17144 -7.61164 0.11022127 -0.97931004 6.6213117 17.461649 -13.576185 -6.076538 11.529967 -12.038751 3.7670345 8.4927 -0.054707974 -15.175421 3.598862 -2.9796453 3.092372 11.673648 8.202583 14.3941965 -7.627476 -12.939509 1.8465567 -7.549763 -6.8673096 5.35919 -4.0134187 16.393843 11.167487 -8.512523 1.5171342 2.803968 7.3824344 3.713386 0.4553295 0.021816 -3.5214572 12.507832 7.4667754 -10.397131 -9.155562 5.610702 -0.69904786 -8.325786 0.9318888 8.298333 1.1128994 -6.7672763 0.36185533 2.5758126 5.7725472 10.004664 8.088535 -0.9392378 -1.8851631 -3.459368 1.788241 4.8859553 4.22801 2.865888 1.2807149 -4.276284 -5.646736 5.8263273 8.170319 2.4834442 -2.61576 2.4501283 -0.54612255 4.257484 5.4749675 -1.454334 2.1593344 -0.69659364 -7.068618 3.366098 2.3354473 -5.9280214 -0.51004237 4.719726 -4.886018 -1.5590825 -0.8842462 -7.0666 3.5366821 -16.346159 -1.0608217 -4.4393225 1.0819116 -0.88019305 3.796025 2.4143074 5.9798894 -1.7498447 -2.907535 -1.4854755 1.0753936 9.891203 0.5645072 -5.28432 -1.6226683 -1.3660343 -4.2880545 -1.3366091 -0.5971209 3.671651 -1.2082611 2.8179827 -2.1880481 -6.2129197 2.7843442 7.7102075 3.2559025 -1.8292506 1.1119646 -1.7482843 1.7531438 6.218092 -12.196881 -2.5463572 -2.9346557 -2.5319822 -4.991634 -4.3896666 -1.5905566 -0.8914422 -1.2394102 1.6649847 -3.1856894 7.04152 -0.85785013 -1.3090513 -3.597715 3.0816276 7.009139 10.942818 5.082096 0.1531423 -2.7259605 2.4865975 -3.346806 -7.484084 -7.091124 -3.3363507 3.2857382 6.820597 -4.5013075 0.54603946 -3.1013894 9.27016 1.3195667 7.3454123 -0.7231413 13.217484 -3.8577743 2.1617086 -11.879588 2.7098947 -1.8421892 4.8522515 7.292373	Icas#22 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (12R)-12-hydroxytridecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#22 and a (12R)-12-hydroxytridecanoic acid.
86289839	0.83393186 3.7217138 0.07059911 -6.783469 0.7707871 -5.8808484 -1.155334 5.312111 -4.523432 2.3957393 2.9604483 -9.635892 -0.63914746 -2.2425253 -1.7544391 -2.9404452 -2.2948356 3.048306 -8.994139 0.90450394 -6.24903 -5.2082043 -0.35840046 -12.175272 -2.721846 6.116071 1.3724973 7.8291106 -5.1514664 -4.9835644 1.103154 -4.3328896 -1.4820327 6.1708937 6.0687275 6.4898114 -4.960464 11.9829445 -3.4467964 7.0721054 -3.1296678 -6.5796037 -1.1502104 -1.5075203 -9.589592 -0.3058132 -2.326012 3.2534904 -0.42394617 7.6213064 5.974507 3.824977 4.6550465 4.6645985 4.1800194 -5.52038 2.8287778 0.12201755 1.2354271 -3.69376 -1.3652714 -11.202159 3.2909815 11.380379 4.1286464 0.41339356 1.1314901 -0.6725707 1.6429921 -1.2297227 0.531561 0.45502433 -4.6512423 5.606604 -2.779217 0.0414228 -1.1303439 5.236501 1.6915889 2.7893932 -7.412632 -2.0901124 0.5472217 6.020321 2.9245033 -3.3096836 3.5408592 3.3637447 11.417806 -4.021886 0.8523855 4.4316926 3.9268196 -0.70403206 0.96254855 0.5980233 -0.27996105 -0.59941936 2.5315092 6.153589 5.2342978 3.4722655 -5.3984494 -2.9231696 -6.019554 3.695077 -1.4849323 3.6745322 1.9249598 7.5052385 -4.7251034 3.1597133 -7.61184 -1.1193252 1.2546693 -2.1488585 -1.1169081 4.629782 4.645613 8.634969 8.4673815 4.461485 -7.339744 -0.4420214 1.6290296 -10.524848 6.574605 10.366411 -1.7413648 3.260207 10.686193 -5.231615 -4.4093137 3.0173645 5.7850447 -3.741929 2.361982 2.9537168 13.549608 -2.13281 -7.051329 0.3937871 -0.42266792 5.5406556 10.119662 -13.864201 -4.233067 8.413812 -6.534527 1.6914392 2.655725 -1.5153912 -7.6044726 3.815285 -3.7312732 3.1325188 6.5582376 9.50903 11.788168 -0.2544829 -8.420064 2.0391545 -4.0206513 -7.2245646 5.486918 0.29352885 7.1748304 6.9780083 -3.197228 5.7428865 2.0085907 8.300325 -0.19588026 0.30670893 -2.7742863 -0.9142404 12.393896 5.7654366 -11.382361 -12.983262 1.6443247 -0.12797032 -5.7318892 1.5949774 6.840255 4.749265 -3.1724083 1.2401168 6.0423646 9.049375 3.736498 11.626771 -2.935764 -1.2070454 -0.69453573 1.7774959 1.7580476 6.020699 4.5922036 0.63316935 -6.222141 -0.14650139 3.1280258 3.8884485 1.9775248 -7.3884015 1.2145478 -0.21470797 1.6239662 1.2039514 -1.1446263 -0.43451717 3.2761877 -7.177351 0.078349054 -1.1004838 -7.0204988 -1.2267405 7.8423805 -4.0333867 -3.1751502 5.163533 -3.524116 4.934312 -16.588755 1.3865631 -4.7409415 2.5564513 -6.362132 7.6720376 0.36386147 2.5912316 -5.2461042 -4.227022 2.2472174 -0.8503814 9.401091 0.71821994 -4.34607 -0.05587118 -1.376232 -2.0326931 2.8371289 -2.280556 5.4093833 2.4733512 0.31371397 -2.705902 -4.770879 4.8286443 6.591126 -0.014592916 -1.6070155 3.6860807 -0.36743397 -2.8337312 6.515078 -6.354661 -5.236732 -1.835308 1.3563646 -5.8327427 0.14368352 -3.2051322 4.270605 1.3275236 2.2488127 -6.0727835 6.821985 -3.622753 -3.6545246 -3.3680696 -0.017513812 2.3701584 3.340832 9.007378 -3.7075205 -4.1515985 4.6583986 -4.4631653 -6.1373844 -0.4773879 -1.1385839 -1.4070841 8.085831 2.1881568 0.09859479 0.6210338 5.957087 3.5756164 7.3587584 1.449508 6.2378316 -2.626482 0.8357302 -9.543066 4.0714884 -0.42974654 4.708214 5.35598	(3R,18R)-3,18-dihydroxynonadecanoic acid is an (omega-1)-hydroxy fatty acid that is (18R)-18-hydroxynonadecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (18R)-18-hydroxynonadecanoic acid.
71581170	10.522739 28.542898 6.6705837 -15.559312 7.1282506 -31.474787 -9.363212 19.405193 -7.898489 22.039276 30.35479 -24.503355 4.4456964 7.1942816 6.6059976 -13.04996 11.0449705 10.285917 -47.915375 15.409397 -21.807432 -20.284172 -17.322071 -33.162144 -22.015614 18.583153 6.335921 33.397053 -14.8781395 -21.272839 0.8841846 -8.789122 -0.51004255 21.794474 35.58082 18.609085 -0.21119034 37.628807 -1.4582679 13.608916 -11.307464 -15.47033 -7.7125087 -9.770587 -33.019154 2.4063537 4.760144 3.8178794 -6.178766 18.182104 32.627644 8.232999 22.845705 20.240065 23.667189 -16.143023 1.0204579 -0.5117836 -6.0825953 -18.541916 3.113726 -28.107834 9.610964 35.70832 2.7789996 0.0005476549 6.0560937 1.5778701 12.034332 -8.2717495 4.879117 2.8728216 -25.788149 15.391697 -2.0511246 6.935727 -20.804342 21.049389 10.796854 9.285227 -16.287779 -9.504868 2.6599035 24.52431 6.1190414 -3.055158 12.228437 7.096687 33.39904 -23.395203 -0.11477886 6.4137726 20.719444 -0.2037173 -8.19845 -3.593184 14.081026 -2.2872655 10.938309 13.387388 17.870909 13.376083 -20.098965 -2.827556 -15.347898 7.152607 2.479097 2.1255438 15.739294 35.106335 -24.60493 2.550215 -28.263445 -8.452793 13.526457 -0.86989033 -11.776669 12.441317 22.892508 28.822191 38.772644 1.7058394 -25.736574 -0.0656959 23.668282 -49.782772 41.441616 34.55924 -8.227627 35.22568 29.956064 -13.231423 -23.677492 24.288534 38.832066 -6.2204876 15.582328 2.1883085 45.318855 19.744404 -8.586543 -4.1716933 8.622693 23.913465 41.905273 -46.521744 -14.480594 42.91636 -36.436302 3.1592393 17.873373 -2.0989134 -36.040943 7.853564 -15.152416 10.946887 22.531988 35.240982 46.936207 -15.4585 -29.766933 8.675119 -27.030346 -18.995956 23.50479 -7.5019703 33.842842 28.83171 -20.782393 8.200579 8.730008 23.153759 11.058437 -2.1581213 0.30819038 -4.106777 44.218796 13.979176 -17.887447 -16.783443 2.8658023 1.4707135 -13.573124 -1.8642752 27.82214 7.245576 -7.6773176 -6.2057676 10.580614 11.53441 18.593607 29.185713 2.254509 -6.9943724 -2.9012458 14.859237 9.118226 5.7414355 7.5099554 1.9574842 -13.496207 -9.173782 16.807121 16.270206 8.420587 -9.085133 3.7048976 -8.915834 13.949809 9.57248 -2.6374187 6.7536407 12.932929 -13.000494 5.5224605 7.224178 -9.117408 -0.6376332 23.680069 -8.757943 -10.020857 6.4232874 -17.89463 14.067134 -44.370872 -2.286114 -17.827152 -0.67439634 -8.116147 9.115669 5.000773 14.919864 -12.322072 -13.616623 1.8556951 2.8273892 35.123093 -6.215002 -14.944426 -9.947144 2.4764059 -4.2054486 2.1347604 -8.952493 12.584249 5.8596687 0.90295583 -10.448274 -10.43713 17.299318 27.057213 8.910383 2.6122978 3.7834437 2.6852353 0.35526475 17.753828 -27.901405 -19.994736 -12.39477 1.9824266 -18.399818 -8.725726 -9.701634 12.140255 -2.7989833 16.028791 -6.936119 21.949736 -11.157252 -10.361213 1.2248694 13.233864 2.0363784 17.822718 26.829285 -8.064569 -14.065073 13.237422 -6.3238487 -9.153013 -0.15447012 -13.524034 0.6739297 23.887646 1.8780112 3.2405448 -11.601038 19.756907 6.118771 22.994204 -1.28209 21.923418 -5.589107 9.947514 -21.71976 6.119791 8.558872 9.889208 12.397349	(23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA(4-).
123044	-5.4883513 3.6463032 -2.42294 -2.4421303 1.6930995 -11.065012 -10.208839 5.821568 -5.7366633 4.560733 8.364633 -9.803124 1.8957894 9.925833 10.018484 -1.3999927 4.0638247 1.5454382 -12.15812 4.687928 -8.289015 -1.9894254 5.138007 -7.221156 4.8834453 0.37725922 -5.6398134 10.003636 -5.2062783 -6.646647 -2.6538734 -4.006843 5.6703215 4.3568153 -4.6137543 4.997009 2.9762552 1.613341 1.3646721 1.3488092 -3.9272692 4.24785 2.258073 -7.833582 1.3112898 -2.6242163 14.868493 -7.19385 -1.1178324 4.5579267 7.385169 -0.9471378 4.5646076 3.1459289 -3.8835812 -1.2036903 -9.835118 -5.845879 -7.079658 1.3225286 -3.7852385 0.32237485 -1.7849158 -0.16784921 -3.1087759 -0.70487016 -1.7378854 0.6652341 -1.8881664 3.5158374 1.7753582 4.063305 -0.5357044 1.5783939 -4.382703 -0.79351425 -5.555973 10.099286 9.51125 10.613295 6.092127 -2.2594647 2.4102027 -3.3097754 -2.261843 0.31259525 0.8672712 -4.182273 9.7241335 -3.9708314 -2.674869 -11.543516 -3.8508296 0.37412181 2.1475883 1.424738 -0.4020229 0.93417037 -10.397287 1.7306055 -9.201649 -6.7580614 -4.182117 -1.3039995 3.3715177 -0.42496812 1.7347021 -10.457189 4.307769 -0.80382013 -4.276614 -3.946277 -4.397921 -1.9599676 11.190461 -4.4460354 3.3327506 -0.98874766 1.781132 9.694508 2.1954966 -2.5271575 -6.189206 -2.945017 13.559603 -8.337396 3.4415908 11.384284 -0.9237969 0.21701741 5.189415 2.2327666 -9.536468 -3.8290975 10.351254 6.6026673 -5.4762664 -10.321319 -3.1371763 9.348783 -5.1463385 -1.4411469 -1.8431439 6.5197554 12.816679 -4.958952 -1.608329 -1.2820318 -9.796042 2.8168855 15.901728 -8.537091 -18.924507 2.7834065 -4.5234547 1.3412293 2.5668607 -2.9737873 -2.005087 -12.572701 1.7030861 -3.8918977 -5.451952 -3.3630974 10.382176 -4.251703 9.556091 3.492548 -2.7618248 -7.203587 -1.3434728 -5.6525884 7.638583 -1.9446416 7.560731 -5.9465904 4.4807057 -2.1664095 -8.877105 1.0546585 12.897383 -0.29816824 -8.63283 -2.2283351 6.8896694 1.9477215 -11.968936 4.335431 -6.58341 1.0599948 12.49044 -6.6769433 -1.4377522 -1.628761 -9.685092 -5.368332 5.1652646 -0.1956284 -4.8747697 -4.5399733 5.0854573 -15.783776 4.249433 3.008556 -2.0630703 4.1621757 0.6420698 -4.374375 9.363336 6.0912824 -1.8815279 11.623704 0.7202376 3.1099794 8.577438 3.256835 -2.1271799 6.1100106 -3.545135 -3.7620769 5.0459642 -14.020154 -11.791882 -9.305277 -8.967 1.7327524 9.970179 -3.0193143 3.8721874 -7.2670813 4.5653954 16.84962 4.569912 -5.366831 -6.1174994 -0.31481147 -4.094489 4.013233 6.8914127 -2.1039133 0.7254418 -8.744309 -6.377412 -0.16954726 -2.8722658 -1.6064467 6.368568 0.981743 -9.629949 3.9508119 3.0195541 10.062352 9.463079 -3.3154569 -8.990159 1.6035186 5.541225 -3.2441797 1.8499031 -11.768887 -1.7863808 -4.4510508 -7.1651573 8.922519 -11.540059 -0.09554195 -5.140921 0.36913002 0.81066823 9.157267 4.097011 -4.6719947 2.726486 14.9385605 16.450907 -6.0350184 5.606264 10.576046 1.478437 -1.3693697 -10.342484 -12.302748 -5.7920403 12.644554 6.138956 -5.6899805 7.442635 -3.29549 7.9317436 -1.0439179 1.848662 1.7745984 7.838727 -3.3939185 4.010874 -5.064469 1.264119 -1.0087186 1.6421354 4.8122864	Hexacene is an acene that consists of six ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of hexacenes.
70789006	-0.9667635 11.891803 -0.6061301 -8.034746 2.8497963 -15.869982 -8.44232 7.4181204 -5.2393613 3.47482 11.17736 -11.396525 2.4103858 3.1373608 2.6843715 -5.247355 -0.68771833 0.5402312 -12.649331 8.082781 -11.866445 -8.781239 -2.635693 -10.471111 -4.730818 0.69384557 2.1650498 8.150256 -5.745958 -9.113004 -5.0388055 -6.009924 4.2140546 5.6538973 1.3980103 8.928189 0.08736343 8.651787 1.0321565 9.735307 -5.386319 -1.6695858 -0.26568863 -2.6424408 -7.6166396 -0.10834153 8.5814705 -0.9815581 -5.9001665 5.508145 11.346895 1.1064007 4.2617984 7.9582934 3.1211731 -4.4685802 2.107854 -3.4696581 -8.600527 -0.8255458 0.116752 -0.53462493 3.8222656 0.004622668 -4.167889 7.8257184 4.4873667 4.3671656 -0.33599997 1.8416327 2.0491593 2.7683167 -4.118797 1.9242623 -5.3945184 -3.6569335 -5.516438 3.7963 10.68684 8.95116 -3.2051513 -9.622841 -3.8459272 4.071371 3.1581376 -5.8685484 0.7971952 2.9881032 7.260339 2.5905538 -2.0065138 -2.4920793 -2.1000829 4.558175 -1.9665378 2.6327832 3.122767 -4.467978 -10.755302 1.4403058 -2.119575 0.9981231 -8.596842 -6.3071694 -0.040642694 -3.3575752 1.1804732 -7.5459204 4.1765018 4.6325803 -9.794686 -7.7899065 -6.4356494 1.1523992 5.7916746 -6.190282 1.6270401 3.3416464 3.066131 11.076091 6.693269 -2.196469 -10.176333 -6.768009 12.348665 -9.095351 11.633858 12.848058 -1.0912817 3.422183 9.495271 -4.398922 -11.85202 8.007133 7.6395326 3.1159556 -2.668569 -12.902454 12.067132 5.2873764 0.33708563 -3.4646254 0.726019 10.344792 17.39259 -10.532738 -0.9512294 9.193041 -9.558659 1.6944963 9.993992 -4.0123568 -14.22972 -1.0286199 0.2622644 -0.25715077 10.494323 2.098695 4.443213 -6.3473134 -9.402045 1.2288156 -7.964417 -7.107277 6.855037 -9.5924635 14.988419 7.7156715 -9.476978 -6.5956116 -1.3594639 3.5220017 8.715823 -4.9757595 7.020378 -6.2161427 16.192654 8.132297 -11.488471 -7.2840676 12.097958 -2.9323914 -9.098875 -0.006571412 6.851797 3.4626315 -10.839044 6.13587 1.860816 2.9333997 14.773408 6.116622 -0.49479216 -6.458809 -13.927739 0.047056627 6.475749 0.93437296 -1.7651395 -3.686428 -6.508294 -14.150925 5.963157 6.0089426 -0.8233322 -1.2735884 5.6800528 0.30450788 10.288216 9.703414 -3.325158 10.633635 0.7759006 2.2312305 7.9174 -0.3778 -7.6546717 1.3228973 0.29337144 -3.0274575 2.7570744 -4.739145 -10.45671 -2.6645179 -11.806144 0.3607207 11.320976 -6.463549 -0.5785134 -3.338508 -0.28069973 11.028539 -1.8622267 -2.9913375 1.3319043 2.706729 -0.50041217 1.5611877 3.2899415 2.3757384 6.282359 -6.2371283 -6.435154 -0.4534569 2.6284208 -6.511843 6.8056803 0.9414863 -8.428555 7.6801915 5.3652153 10.615224 6.1134634 -0.08952126 -11.796775 -1.9590312 11.425383 -10.074363 3.5237944 -10.835876 3.453178 -8.20748 -3.4059854 4.28583 -5.963504 -0.76467556 1.5060154 5.8964887 7.2274647 2.1259785 1.6819979 1.4782014 7.8274293 14.725561 18.107746 -6.402382 7.9157057 3.7885447 0.6782737 -2.9310794 -11.796566 -8.090327 -6.8630834 7.332988 9.880088 -4.5658994 4.5660872 -0.39686722 5.8950386 -4.007345 13.615056 2.6947162 8.405342 -7.631846 5.602889 -3.8961718 1.8634118 0.36768955 5.7454386 5.707981	Dnp-Trp-Gln is a dipeptide consisting of L-tryptophan substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.
23724745	-1.6172295 6.156977 1.7071804 -5.2457986 0.82568735 -17.193897 -3.8445659 2.2125583 3.1010444 3.152656 9.362336 -10.484833 -0.21732078 11.704679 9.378814 -0.6237343 7.3624687 -2.9110007 -21.296412 10.090368 -5.768879 -12.296334 -2.6193814 -10.246696 -2.8374825 0.13359472 3.3537846 11.513411 -2.792096 -4.4110284 0.17233077 -1.8962687 4.992468 7.464076 8.995411 3.963158 0.7148729 6.394506 2.6889555 -0.87763214 -6.9819565 2.0928447 -1.5130694 -6.1769104 1.1298329 -0.6478956 6.7698054 -0.9281405 1.2189837 14.858891 9.160307 0.017952427 5.096457 2.8693182 3.847617 2.1825902 -9.276296 1.7863523 -2.2617204 -2.110126 -1.4019803 -4.8087797 -1.399998 3.4330266 -3.0756483 -1.0465485 2.4703526 2.7796326 -1.7036679 -0.5759265 5.2647905 1.4535592 -5.630608 2.7165408 -3.5141573 -7.8553376 -14.3310795 13.750319 7.3836956 8.367734 -1.0727096 -7.4079432 -2.7162325 0.7710554 3.0850124 -2.769249 0.8616005 -1.6327384 11.739096 -5.0411386 -1.5437341 -6.392994 0.12505706 2.0625303 1.8334863 -1.7165357 5.7491574 1.7071081 -7.362293 -0.74420464 6.098254 -6.8923755 -12.433147 -1.580395 7.2149 3.5479057 -1.4430856 -3.2076237 3.4266653 -0.7914381 -6.0743704 0.16153687 -1.3870223 -2.764877 12.481875 -7.9456606 -1.0912083 2.3728826 5.8788886 10.09333 8.601486 0.07919882 -8.899442 -4.428106 9.700661 -14.734964 10.465348 8.879118 -10.006458 4.5372486 1.2912318 1.3925924 -13.119528 4.0705476 17.496729 8.05817 0.057223856 -6.7698984 11.1704235 12.198232 -6.3102813 0.034157358 0.46890476 5.2497277 18.445314 -12.320525 -6.077174 6.824516 -10.077237 2.2464366 11.397298 -1.5460241 -16.764399 4.274775 -3.045226 5.8088293 11.956047 5.1978045 7.7619348 -9.252672 -10.152939 1.4796292 -2.5860367 -3.7043648 10.851741 -3.3266273 21.707577 7.863638 -6.0886884 -4.722294 1.8750226 7.719144 9.3338585 -2.4142125 0.06642404 0.03377024 9.409071 4.9464574 -5.2030916 3.0521634 0.35505986 -2.5426717 -14.3445835 -3.6246607 3.8730395 -4.409879 -5.0137873 -1.7688541 -1.4680161 1.4012203 8.798712 2.47044 2.8518255 3.2535152 -5.741211 4.247734 7.115278 -2.2326097 0.35956675 -0.7122405 2.3578186 -7.6758146 5.1155314 7.489622 -0.37949473 -2.5429952 -2.266304 -2.6203747 5.715434 4.603535 -0.6055869 5.2000513 -1.9102712 -3.0520434 2.303331 3.091603 -2.7266872 2.4889119 2.3393543 -6.496002 1.576432 -5.395927 -6.964952 3.4530296 -7.4691343 -4.1235037 1.0664842 -0.08619001 3.5339887 -2.506958 5.0538135 9.921012 3.4363494 -2.0412562 -5.754986 -0.9366051 1.8164726 0.0015313998 -6.64349 -5.7955933 -1.266821 -5.403426 -3.65678 -0.94739354 6.0176816 0.65964144 0.64212805 -2.8631332 -2.9641843 2.2745333 2.9393544 8.623286 -1.0987339 3.355436 -0.6110663 2.256856 2.6826901 -11.6113 -1.848955 -3.528759 -3.1175776 -8.804127 -4.4141583 1.8489618 -6.901891 -0.44974607 4.932106 3.0152023 4.7985034 2.8484886 3.1603687 -2.7044582 0.29321507 10.634102 11.362993 4.4081163 3.5653293 3.3678896 5.427107 1.7282294 -8.192795 -5.4996576 -3.5132375 4.758872 9.096362 -7.9468412 1.3451773 -2.27917 10.798065 4.200546 1.8170278 -1.0113991 11.6082 -1.0934962 3.4436913 -9.713314 2.8645263 -3.979628 6.616081 4.9922676	2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',3,4,4',6'-pentahydroxychalcone via a glycosidic linkage. It derives from a 2',3,4,4',6'-pentahydroxychalcone. It is a conjugate acid of a 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside(1-).
25201996	-1.2187185 8.988519 2.647519 -5.399934 2.8977745 -13.651746 -5.0623894 5.686096 5.8811636 5.810301 4.3403296 -11.499331 -5.2340074 9.91794 4.7078176 -2.7406716 2.2282438 -4.256653 -19.506357 6.8542204 -9.341812 -8.318635 -12.360367 -6.5938253 -7.8373137 2.3048103 0.39820805 7.4128194 0.42257035 -7.748982 3.4938717 0.045620725 1.7054431 4.9742475 12.659204 1.9748315 -1.0094258 7.9482703 2.8412566 -1.6530598 -6.531905 -1.0016735 -2.5801315 -1.0242697 -6.480924 -0.50282824 2.1967926 4.211402 0.19177571 12.552235 6.896456 -1.8026534 6.5856247 3.9341512 8.085516 -2.7577183 -0.08628686 1.3615638 -3.1994076 -4.635611 0.66854036 -6.263378 4.8764586 3.8858955 -4.7696924 -0.3663817 2.8468177 2.6929514 -1.161321 -0.7613286 -0.74857736 1.85375 -7.6033354 1.5649707 -2.252527 -0.21519683 -8.470057 9.130755 2.2910361 3.3533585 -4.737023 -4.3895345 0.2250298 5.875299 1.9327358 -0.12269424 8.221218 1.5516204 9.044447 -6.4817557 -1.4807351 -3.2830184 1.5629306 -1.08234 -0.11373148 -0.7442988 3.0107021 2.6344225 -2.1001008 -0.07184233 2.1091633 1.0879502 -9.263878 -0.057483934 5.283444 0.2832803 1.3496279 3.1269095 1.5010096 7.436612 -7.2791233 0.511735 -2.1905618 -4.072444 10.409641 -6.0757036 -1.3925312 4.593784 9.567906 9.555853 10.038667 0.11625606 -13.769084 -0.62543553 6.7560487 -10.985432 15.905156 7.337606 -5.30088 7.207077 4.1437407 1.8057706 -10.125182 10.6412735 16.167889 2.444429 1.6107874 -3.1629004 14.915526 9.930208 -3.257468 -1.7118334 5.126176 7.71607 13.808472 -8.948694 -6.2661657 12.774771 -13.68707 1.7947345 8.651457 -0.13637944 -13.603308 3.6891863 -1.7694107 0.27925453 12.547388 8.4834585 12.936191 -5.6328015 -7.46759 -0.87361014 -10.085347 -5.45383 3.9957392 -6.049406 19.824692 5.212938 -4.357457 -0.50043577 2.6653643 1.6170824 8.03423 -5.2207522 1.0797291 -1.6689093 6.7983975 3.8608725 -2.209101 -1.4703192 -2.045598 -0.57820106 -2.3573232 -1.4117572 7.5389237 -1.9858637 0.8298054 -2.5074925 0.08050522 -1.8533864 10.426325 2.4085958 -2.0429118 -0.417755 -2.7143521 3.0406907 -2.4887233 -1.86218 1.8385714 -0.5747077 3.025912 -3.2240741 5.5217953 9.908615 1.4799294 0.5578112 0.42701796 -4.3124013 5.2286696 5.898747 2.0276294 3.1200626 -1.4179767 3.8160143 -1.7286056 8.209307 0.8065387 4.591048 2.50882 -4.363844 -0.24508117 -10.127682 -4.7462516 4.1315217 -7.3270664 -5.5022902 -2.3563766 -1.7588568 3.949644 -1.7117933 -1.8512658 3.5011883 -0.09819975 -1.1850802 -0.11275807 1.1488283 8.2553005 0.82346827 -3.1051118 -3.1459775 -1.0379865 -5.109909 -3.346445 -1.7311875 6.8284082 2.2479947 1.0149213 -4.775083 -3.0100307 -1.9011666 6.4110956 4.647491 3.2530615 1.2214745 1.2398762 3.6478698 0.6677883 -12.174831 -4.938811 -1.3549488 -4.8870287 -4.656783 -0.23775315 4.17711 0.1357179 -1.0169698 3.7324326 3.2261496 4.1010084 0.06356451 0.8412332 2.1792166 3.0447984 1.2079188 15.218342 4.2884817 3.1005137 -3.343832 2.2098062 2.7427037 -0.6482221 -3.1641693 0.42815024 0.14927986 7.7911563 -6.731404 -3.6388521 -4.8028693 6.421482 -1.3012083 5.464629 0.17469686 10.511956 -4.2342563 1.5565238 -10.060364 -0.25867793 0.703405 2.0309136 2.815872	9-(alpha-D-glucosyl)dihydrozeatin is an N-glycosyldihydrozeatin in which the glycosyl fragment is an alpha-D-glucopyranosyl residue located at position 9. It has a role as a cytokinin.
18281	2.5652525 4.733599 2.0669656 -8.535079 4.8467894 2.143577 -2.6078064 4.0246673 -5.3349595 3.4896579 5.206846 -7.1182094 -2.6375566 -0.62591845 -2.2078578 -5.1926513 -1.7158705 5.436404 -10.199785 0.20165429 -7.054556 -3.6376874 -1.7706909 -15.241943 -5.258065 7.4819565 -0.09791801 14.208215 -8.028302 -3.8145475 0.6949767 -2.4277678 -1.4431247 7.2233996 9.084516 4.138893 -3.975029 20.675062 -6.92661 2.4275012 -5.093009 -9.339524 -1.1193328 -3.2452798 -10.710096 -0.69208264 0.5467112 0.41571724 0.52427036 9.719282 7.626467 -0.14848138 5.1905627 0.71814406 2.6680167 -7.7422924 0.99997133 -2.7018347 0.11501064 -5.549089 -3.4457724 -9.481022 2.628068 12.805836 7.8818336 0.3694315 0.19996434 -7.9067545 4.0921774 1.2016082 0.53574634 -0.09249892 -2.7542982 7.772895 -4.050854 3.9629447 -2.6941216 10.520506 0.3566584 0.09888883 -8.430977 -2.9423683 0.346224 0.51751596 0.17078868 -1.2578614 2.4786813 6.196213 21.60459 -4.453233 -0.6126256 5.245767 5.1316657 -2.1772974 -1.7700043 -3.341495 2.1226761 -4.584015 8.320197 10.15669 6.8596687 5.8466263 -4.282909 -4.25428 -9.523875 5.3786707 5.47192 -2.0593584 2.815207 16.360147 -11.24718 5.7233458 -12.208113 1.4383028 4.8087254 -1.1766521 -2.3032522 1.8024844 2.5764294 13.631358 13.157797 3.0353901 -11.643169 -0.94045883 3.5643072 -22.506193 14.931457 9.927807 -0.07329661 9.348327 15.937442 -12.620433 -5.1146383 11.13918 8.404036 3.3351977 2.46107 3.5267022 16.466965 2.3560185 -10.388317 4.279729 -0.18197794 3.9287176 12.964636 -17.299593 -5.9231224 16.57741 -11.471813 3.6884377 6.039275 4.0774856 -1.5568901 1.3000925 -8.65771 8.030306 8.571649 14.148125 17.32797 -1.6621785 -12.128601 -1.608985 -10.258536 -7.107414 12.146135 -0.0042256117 7.117549 8.647931 -7.535531 11.141629 10.658502 10.200621 0.39678746 -4.845086 -2.9318824 -4.042429 17.544043 6.1090426 -13.247688 -15.635285 -0.60158527 1.336689 -5.971135 -1.4378572 5.8406525 6.405223 0.28773275 2.81779 4.227986 6.702237 3.0142884 13.727382 -3.7429535 2.494369 -1.27393 -0.38738376 -2.2465315 6.9769115 4.4862814 3.6015906 -11.872143 -1.0093274 3.2407508 7.0325513 4.6050463 -6.992632 -3.4859612 0.40522555 -4.9263253 3.8272333 -8.615894 -6.340048 2.6577013 -13.2940855 -1.67348 1.6641216 -7.7083235 2.6602726 7.525903 -0.27574402 -0.7642679 6.8837595 -6.39656 4.5424323 -20.43813 -0.5541177 -4.0913587 -0.2385169 -3.132754 3.9136767 0.07205357 2.7499535 -5.3983045 -5.7549343 -0.37710994 2.1722116 14.145289 2.1546247 -5.9406867 2.4407842 5.958907 -1.0135412 4.3787813 -5.2388945 6.5597277 1.9732872 5.6549864 -2.9064922 -3.6927373 7.683699 4.431922 -0.6887803 5.89668 -0.4328449 -0.11324072 -3.0091314 4.8586397 -13.124184 -4.858125 -4.889322 2.3608103 -5.8253064 0.15664841 -7.1013985 14.435533 -1.4857239 -0.34219593 -4.619476 3.026418 -5.0892777 -5.7572303 -3.5384212 5.9373827 -1.1475384 8.257017 14.770863 -5.0147843 -11.956002 6.446989 -1.1685356 -2.9394445 -5.029369 -6.132851 -6.8539643 12.559768 1.9797418 2.7999442 -2.9963207 7.4485493 6.024675 2.2505271 4.686167 8.764781 -0.39474463 11.401212 -9.342203 2.2911115 1.8216907 3.2699513 7.0832934	Laureth-5 is a hydroxypolyether that is pentaethylene glycol in which one of the terminal hydrogens is replaced by a dodecyl group. It has a role as a nonionic surfactant. It is a hydroxypolyether, a pentaethylene glycol and a primary alcohol.
1371749	2.7841275 7.390162 -3.03783 -5.181707 1.0654786 -3.5574362 -8.20414 4.600897 -6.66514 3.8990548 5.0852003 -4.841691 1.6493114 7.262831 2.4711063 -2.5403838 4.9583254 2.0387933 -6.2352824 4.7756834 -6.036277 -0.20494542 -4.0738673 -5.466105 -1.6137925 -0.27638665 0.31275845 8.657539 -2.555596 -4.148589 0.43066037 1.637264 2.8960447 3.5396104 2.88947 1.9244943 3.1867278 1.8507807 0.1925685 0.4966149 -5.026181 2.2391353 6.3152456 -1.2454069 -3.3861752 -1.3720467 8.634578 -4.6151576 -3.4443464 1.5351264 6.6628504 0.27715528 2.4545023 2.6406636 -2.5107903 0.293162 -0.84805185 -2.487967 -6.114674 -0.83860976 1.094725 -1.3864199 0.21181633 3.3814723 -2.5428 4.1800923 -2.7747223 0.8774462 -0.6717235 1.527003 -1.3495722 4.7833805 -3.0183275 -1.8051119 -1.790832 -1.734439 -4.499989 8.07528 6.6527796 8.010999 -1.4482794 -4.3851566 1.1465452 3.7290835 -0.0734452 -2.0219896 3.380887 -3.5963876 11.56416 -3.6856062 -1.9956672 -6.5483727 -2.7629719 3.937153 -1.2315277 3.825633 -1.9102618 -1.4305089 -7.4398394 1.0223527 -1.659568 -6.9675946 -7.4562926 -3.1331067 4.8905373 0.39766848 -1.9074948 -6.582758 -0.5776939 3.9930458 -3.7660863 -3.3177335 -3.1337667 -1.3619564 6.8508296 -6.1594267 4.756261 1.8668925 2.477324 8.47665 1.1784859 -1.6966001 -6.690525 -1.0341866 10.537596 -8.59929 8.780529 4.7100043 1.9079194 4.076779 7.5296555 2.3244858 -11.577764 5.641321 9.779494 2.1264262 -0.80434644 -5.9476995 2.362049 7.428579 -1.7238082 -0.11001387 1.330115 6.672828 7.3805394 -6.5117836 -3.3421533 5.883719 -8.195163 2.4234755 7.2989454 -3.576391 -9.212029 2.0133395 -1.81648 -3.7061255 3.634809 0.5908138 2.5572438 -9.1244755 -2.6080174 -1.2806368 -9.66161 -4.3393016 1.1692363 -6.480976 11.436006 4.6342506 -0.90236485 -4.2913666 -4.4458356 -2.9885268 7.9250917 -1.7155163 2.959905 -4.5945587 1.5132655 1.2335424 -7.448669 -0.37721354 9.152212 0.054337118 -4.263124 -0.28171122 5.944931 -0.2069384 -4.5666704 2.185536 -4.5221863 0.5577397 11.974915 -0.29327866 2.1092834 -4.592047 -6.4932675 -2.3959942 1.8715843 -0.7734414 -1.2830769 -0.5954574 4.26455 -9.990924 3.1276817 4.3699403 1.2607696 4.4450793 1.9692719 -0.43178028 5.662675 6.9435163 0.5467426 6.0068626 2.1419554 3.7412388 6.777041 3.620182 -3.4251304 -0.36792812 -2.2918186 -0.9120833 5.4450784 -8.711972 -6.9222093 -5.835729 -5.732781 -0.6748843 5.9111347 -4.129157 -0.40178746 -1.8914764 -2.7315152 4.9444823 2.850821 -2.4662013 -0.8017126 3.6249158 -2.7921631 1.3830658 3.4436076 -1.2942892 0.47944355 -7.5426083 -5.8024244 -0.30003288 -2.8527403 -1.2921451 5.3665614 1.7512407 -5.28662 2.7859993 4.1139584 6.0387335 6.3923173 -1.4841679 -5.667075 2.9538188 6.0582657 -6.050321 0.98876333 -9.096505 -3.84067 -1.8315153 -6.9172344 4.432865 -7.0757904 -2.6867769 -3.3987925 1.2559855 3.9676251 6.3717766 1.0299861 -0.17320831 2.18096 8.938845 11.348261 -7.6904507 0.6116274 2.7616518 -2.3885996 -2.769689 -8.407455 -8.953488 -5.436419 5.9880056 2.7537591 -6.0158687 3.1689477 -3.0085833 4.8761272 -1.2676092 3.6714766 1.0665241 6.04638 -1.0323296 1.3123181 -6.2493563 1.9610466 1.1406969 -0.5571773 4.81534	N-[5-(1-naphthylmethyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide is a monocarboxylic acid amide obtained by the formal condensation of cyclohexanecarboxylic acid with the amino group of 5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-amine. It has been shown to exhibit antifungal activity. It has a role as an antifungal agent. It is a member of 1,3-thiazoles, a member of naphthalenes and a monocarboxylic acid amide. It derives from a cyclohexanecarboxylic acid.
44179301	-0.46774969 5.296274 -2.249674 0.8605883 -5.470754 -6.4570084 -4.831802 -1.021653 6.3555307 5.0074496 3.6542053 -3.014515 -2.8728085 10.051073 2.8324692 -2.4566002 10.903188 -2.7402902 -13.655685 4.071373 -1.7294141 -12.595662 -9.33764 1.7766639 -8.367039 1.234303 -0.32056692 8.187233 0.82730746 -5.587191 2.037236 -3.1906521 1.3499291 6.211359 10.494293 -0.7982293 0.15288174 4.258308 -3.0239851 -2.080783 -4.611831 3.9079213 6.8677793 -3.7843215 -1.201453 -6.8788805 -0.18989766 -1.483379 -1.4576378 4.913655 7.6464524 -4.5516334 6.2185416 1.4284692 3.962537 7.118333 -4.7145414 3.9153955 -1.5075696 0.6240583 6.2261972 -5.000514 -5.1558633 11.333291 -2.611471 -1.3529363 5.6711307 7.3981104 2.4980617 -4.045542 -3.048355 0.2617414 -6.4736695 1.3100452 4.7939467 -2.1343918 -4.5366592 11.040086 3.2917078 7.0353866 -2.306799 -0.9985742 2.6169517 4.993919 0.507486 -3.8709207 3.2838023 -2.9199126 7.795001 -2.7641788 1.2522124 1.1444442 -1.9260657 0.7641305 -4.700462 1.0393386 3.7453134 2.9634473 -2.324915 -4.1652417 3.4709556 -7.2961307 -8.719653 0.72277874 7.459779 6.036548 1.7916512 -5.1240187 -2.0193515 2.3645606 -3.8429656 3.874233 1.1255277 -3.2317562 8.760405 -4.1774216 -4.063696 -3.2879176 7.911261 6.2298975 2.9788105 1.6222671 -6.17298 -4.1288934 8.387887 -13.369467 9.750847 1.684165 -4.6002994 7.5296445 1.1886753 1.7341144 -7.662745 5.9259014 15.446143 2.9800045 3.8870554 1.1529596 7.3554964 9.036434 -1.5805848 -1.9168448 0.89077914 3.551111 6.1938367 -4.388943 -5.6380706 5.208174 -7.037234 -4.033736 0.8904582 -1.2936366 -11.069983 4.174691 2.7508638 -1.6877065 7.369381 4.5118647 5.082381 -6.004489 -5.3998356 3.162149 -2.8899953 -3.2373059 -2.093614 1.0981379 15.502007 5.5249286 -10.034506 -5.279469 1.7218516 5.2645826 3.4650228 -0.34453776 -4.1761374 -2.4623253 3.216706 4.917273 0.768067 5.2395353 -6.4628334 2.179021 -10.153087 -2.9493105 1.7553225 -1.282212 -6.2494774 2.4178822 5.503966 -1.4596226 5.2709126 2.536638 0.7941862 1.1091013 3.5295963 1.2769548 9.243863 -1.5575175 3.02505 3.4015088 0.007142395 -3.0035477 2.211549 11.522111 2.2153127 -0.12750515 4.658903 -4.2952743 3.9641764 3.4548411 1.5220627 -0.13903841 -2.472597 -9.135875 -0.15766126 2.0878296 0.9945327 0.27112183 1.8939327 -0.02006289 1.9509771 -9.193358 -2.645381 4.064564 -4.757098 -6.959106 -1.632458 -0.39568272 2.7240605 2.4493203 3.330252 2.1153615 6.3174286 -0.44159368 0.2244709 -0.755624 4.1846476 -0.2595753 -5.085442 -7.4151382 -3.3498979 -3.926279 -8.627613 0.6707883 0.93299913 -3.9577742 1.0297743 0.01776494 -5.4625425 -6.9770584 5.157336 3.2202814 -5.0855565 3.0213728 3.167046 6.5129213 4.3217564 -4.352592 -2.0925894 1.3397638 -6.2995586 -0.59083307 -1.3941928 0.4435171 -3.574225 -4.175163 3.132552 -0.7607712 4.511149 0.58459264 1.6323208 -2.6687305 -0.9610675 6.6619368 7.6982994 3.157783 2.6377056 5.8154545 -0.8595717 -0.8928797 -11.440144 -2.9644883 -2.3816338 6.151235 3.9977794 -4.999525 -11.752156 -0.5398988 8.903934 3.2417016 3.0883179 -2.2883143 14.732872 3.0645597 -1.7316719 -10.8459 5.5660477 -4.4286623 1.0484096 6.6036	Inumakilactone B is a diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has a role as a metabolite and an AP-1 antagonist. It is a gamma-lactone, a delta-lactone, a diterpene lactone, an epoxide and an organic heterohexacyclic compound.
779	-0.48468965 1.8056675 -0.23149395 -2.1520443 -0.28985003 -2.6552415 0.13038279 1.5814308 -1.2049217 0.93646824 1.0219399 -3.9811535 -0.7803755 -0.20798613 -1.1048591 -1.3434933 -0.65608686 -0.61122465 -3.7849324 2.0938601 -2.5234573 -2.7793245 -1.6374747 -2.7883172 -0.9222395 1.2543042 0.3287804 0.86339355 -1.3998655 -2.715359 0.11822803 -0.8434968 0.84586316 2.2431557 2.171374 1.7459599 -1.3100461 2.3960445 0.06334935 2.435204 -1.4257926 -0.2855844 -0.406819 -0.39070612 -3.028234 1.2582233 -0.42125997 1.3877413 -0.9105829 2.4414675 0.96156776 0.537444 -0.119161986 0.8962412 1.0526251 -0.077214286 0.59057665 0.20008853 0.021401733 -1.583061 -1.0393724 -2.2060988 2.6781816 2.9805605 -1.7601815 1.4761285 1.2962136 0.68721515 -0.5504226 0.514035 0.9467468 1.5485932 -1.9956383 0.13397887 -1.5467418 -0.61066884 -0.8281086 1.7998439 -0.06837773 1.5648628 -2.3664055 -1.3702489 -0.3532676 1.3131742 1.4538748 -1.1700195 0.22548148 1.6941518 2.4230294 -0.057968214 -0.57998705 -0.037868872 -0.007832873 0.95951474 -0.27260995 0.63403416 0.13982205 -0.42629266 -1.1307913 0.6476802 1.4854511 1.2104627 -1.736916 -1.3101473 -0.84123623 -0.35095274 -0.3624792 1.3755469 -0.21085078 0.65484273 -1.3097079 -0.91131794 -1.9616005 -0.61394775 0.62790835 -1.1954817 0.81834835 1.5534952 1.0972763 2.7097385 0.8886595 0.92750704 -3.084581 -0.24297053 -0.07630225 -1.3059016 2.8897066 2.9148607 -1.4352841 -0.2709283 2.8904128 0.25217533 -1.87551 1.5152494 2.8860786 0.19857806 -0.42538357 0.36389863 5.2920423 -0.15836157 -1.3800368 0.62437713 0.73030436 1.9554445 3.9462402 -3.463473 -2.203708 2.66571 -1.7751951 1.4803796 1.5648596 -0.6332823 -2.4014573 1.0380266 -0.1371401 1.6051843 3.4903343 2.1798973 2.5857344 -0.3561633 -2.728064 -0.022851408 -1.0320989 -1.9101827 0.58807987 -1.9914049 4.432457 1.4854186 -1.0606874 0.5764176 0.19089127 1.826479 1.1561456 -0.20927636 -0.6587542 -0.61731994 4.9137826 2.5433323 -2.8913734 -3.8163116 1.0601383 -1.5366073 -3.056629 0.2594725 2.2844632 1.6440301 -0.28217086 -0.53530395 1.6226965 0.91100574 2.4333751 2.8485754 0.8214662 -0.9439277 -0.84249306 1.4968003 0.7515001 1.0686692 0.6134855 -0.84157443 -2.3857856 -0.6201514 1.0620788 1.7553921 0.5793317 -0.8091754 0.9605456 -0.08661291 1.4626378 1.3635896 0.6522092 0.63737094 -0.4304059 -0.78038555 0.83704495 0.25764406 -2.1255286 0.17629886 2.5964816 -0.7083249 -1.2587305 1.1602046 -1.7448584 2.2816036 -4.2161107 -0.2197139 -2.4002492 1.1809046 -1.7391144 1.3887614 0.16361576 1.7932305 -1.8417871 -0.99353313 0.24400938 0.2285701 1.8747108 -0.040411137 -0.88501376 -0.7187109 0.1503227 -0.42059648 -0.10370653 -0.027980477 1.0481137 -1.0755998 -0.5979735 -0.89389277 -1.5207065 0.45749366 2.6223683 0.9279102 -0.631741 1.4589213 -0.25152674 -0.19518416 2.2900708 -2.770292 -0.2049934 0.2413887 -0.50655 -2.5274904 -0.1713727 -0.16146906 1.5173973 0.30939674 3.003157 0.3890254 2.11121 -1.2867067 -1.3076406 0.18685338 1.1796211 1.1626368 3.0183682 1.1920226 -0.39817572 -0.8948618 -0.23634532 -0.9605882 -2.3230734 -0.78514147 0.3528031 -0.13968074 3.0708435 -1.7537941 0.26762348 0.2810496 2.0908942 0.48573416 2.9960535 -1.0262184 2.1734989 -1.3752377 -0.4868304 -3.2777565 0.40032184 0.29258153 2.0437388 1.7583271	Homoserine is an alpha-amino acid that is glycine substituted at the alpha-position by a 2-hydroxyethyl group. It has a role as a metabolite. It is a conjugate acid of a homoserinate.
25244639	4.522315 6.7929974 2.000714 -6.0101595 -2.2128546 -7.170619 -4.2873697 2.6066384 -7.8052077 6.5796356 9.96941 -6.351972 3.674639 2.6550903 1.5388995 -4.9513974 3.0975578 4.9709587 -11.045265 3.3982427 -4.5087295 -3.7394888 -1.6321521 -9.241099 -5.238844 6.5875745 4.040773 11.904787 -5.047431 -6.0003757 -2.0188901 -5.639839 -2.8940551 5.3189654 10.916381 6.2434645 -1.2337909 8.020109 -0.52142775 6.28482 0.033808306 -6.98216 -0.126559 -0.6773424 -7.654623 2.1969218 -1.1377246 1.0649192 -2.6410005 2.508944 7.208742 4.358442 5.402913 5.333 2.6308517 -4.167407 -1.2946578 0.3113951 0.8853666 -4.074823 0.37476656 -7.559201 -1.7281786 8.8196335 3.4038801 -0.8128884 2.0967638 0.2220757 5.2647667 -8.089881 4.772499 -0.21665981 -5.4805346 1.753931 -1.7847197 1.381022 -5.0296326 6.399534 1.8212152 2.9040434 -3.8791041 -1.1509876 0.863877 8.158923 1.9942926 -0.8876972 -1.9296472 0.6661246 8.264075 -5.0646563 2.8877652 4.000449 6.3169513 -1.7003348 -2.1870928 0.84968174 -0.14348158 0.5402828 1.1606112 3.1639426 4.511919 0.7377789 -5.357688 -1.8719796 -6.5687237 5.2548304 -1.3917809 0.09920715 4.2884207 7.156455 -5.7061844 0.8686231 -10.243514 -3.8810077 -0.2296599 1.5465258 -4.8829017 4.3337917 5.132327 8.411448 12.262061 -0.013970621 0.55725014 1.0832989 6.7646937 -16.174696 8.045953 10.771194 -3.1687102 7.2220483 8.971497 -6.246658 -3.8244157 2.0353844 6.5241103 -4.522881 3.026992 1.2038922 11.660157 2.2663002 -3.7068233 0.7905216 3.408222 5.7639813 8.727399 -12.81841 -3.5397415 7.5889807 -5.890275 -1.1437428 -0.6205545 -1.4182564 -8.698568 2.0006297 -1.3195237 1.1857191 0.73841155 8.733755 12.494255 -1.3164847 -10.07184 6.27269 -1.1737423 -5.882391 7.211187 -0.12632851 2.9983828 9.082342 -3.5064 5.185122 0.3963382 8.546559 -1.7766056 2.9419649 -2.0354874 1.6569924 12.1992035 3.9975712 -5.8249307 -6.600255 2.9096723 2.4031522 -6.4592633 -0.55232215 5.613231 2.983733 -5.3953743 -0.7416244 3.973385 7.103242 3.7133942 11.290579 0.8544325 -2.851402 1.2411531 5.5132027 5.864865 3.7236083 5.652287 1.1217091 -1.459244 1.3566828 2.7616284 1.0104914 3.573671 -4.9711323 1.0966737 -4.2083273 3.4016433 -2.070968 -2.615474 1.6856148 5.394173 -8.169694 3.373229 -3.109909 -1.7300597 -5.5284452 5.841093 -2.6856918 -1.9488844 6.9455533 -4.2614603 4.21968 -14.017706 2.45346 -6.164165 0.38368624 -4.792713 5.6309605 3.71304 2.0677345 -1.0742189 -4.7287135 3.4587657 -1.3621703 8.325145 -3.9565468 -6.084893 -5.933743 -1.9288275 -2.015525 1.2726667 -4.2734537 0.94470954 4.604778 -1.6581035 -0.70426065 -3.8229694 7.7780294 7.585268 2.055906 -1.1673452 2.2448413 2.7655067 -4.018696 8.345761 -1.9417428 -7.70625 -4.6203837 4.319325 -5.897382 -2.2615519 -3.437089 2.786683 2.637037 6.4435353 -3.172649 7.6059628 -3.0848825 -5.5919037 -1.8968462 1.9886374 3.121061 -0.047244146 10.376718 0.036469832 1.1772112 5.142034 -4.9325466 -6.7113867 4.6059732 -4.067473 0.40709168 7.692125 5.3259664 0.6077449 -2.1064076 7.242673 5.5413117 6.6748767 2.7903333 4.2728066 -1.4508637 1.7675414 -1.9654729 1.5093378 2.1080773 4.250763 2.4965234	(9Z,11E,15Z)-13-hydroperoxyoctadecatrienoate is a hydroperoxyoctadecatrienoate that is the conjugate base of (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a conjugate base of a (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoic acid.
23786300	-1.0962344 2.708635 -1.8458083 -4.7669935 -0.47192186 -6.069807 -3.6828244 3.5189614 -0.032972485 0.13511252 6.041256 -8.408727 2.2477663 9.865497 5.997742 -0.32623363 4.1337996 -1.3868378 -10.038719 4.941039 -3.1451688 -6.156344 1.2970258 -6.6208825 1.3136073 -0.076657414 0.20660853 6.9445496 -3.9983125 -3.968145 0.5495194 -0.4693025 3.653007 5.9107404 -1.0960263 5.492217 0.7030819 3.24258 0.29256657 -0.5781507 -2.674032 3.0496805 0.7424131 -8.02259 1.4066287 -2.0004442 6.8374515 -3.0848286 2.685367 7.2468224 5.955529 -1.1718981 2.3293602 3.7986593 -0.28424984 1.160182 -5.463791 -3.4540334 -2.4290295 -0.9288481 -2.6119251 -2.6193438 -1.6602217 1.2073053 -1.6816971 -0.8314189 0.92376864 1.289196 -1.2594855 3.833796 4.7894583 1.0187297 -2.4597125 -0.5296694 -4.2498584 -3.3705323 -6.5420704 6.8985972 7.8902974 6.738492 2.5819316 -3.4581566 0.28514546 0.10192168 0.8030654 -1.4040152 -1.1331573 -1.4482746 8.394922 -3.0682082 -3.0760465 -4.538552 -0.6092056 1.0412508 2.6397786 1.6748875 3.1965728 1.0066522 -5.498012 1.1534538 -0.20964278 -7.7829065 -6.7839766 -0.5895268 2.5357132 0.6036489 -0.7952131 -5.5800395 1.4479551 0.16222012 -2.5631983 -1.7414998 -2.2922575 -1.355938 4.673232 -3.6136274 2.8722405 -0.10359137 0.97900605 5.938243 3.4839528 -0.6533108 -3.6733904 -3.2935066 6.7185764 -6.549963 6.1139455 4.392682 -2.5777001 0.8112217 3.375152 1.4971061 -8.29646 -0.825277 8.176661 5.248575 -1.3279569 -2.0857065 5.7114215 7.278004 -4.1751604 -1.4140546 -4.326446 2.2822578 9.865684 -9.196495 -2.038594 0.53937244 -5.220205 2.345976 6.3915935 -2.8291533 -12.981389 1.8109194 -1.1160247 2.013338 6.1959615 1.7619624 0.43870366 -7.0399227 -2.642552 -0.9931219 -2.7651973 -2.1836746 6.5336523 -3.8686872 8.294453 4.7676125 -2.5594416 -3.7207472 0.15796188 0.74815714 6.538776 -1.9096229 1.5428028 -2.5163844 4.5665245 3.0772502 -2.9111266 2.5175145 4.3227057 -0.40951064 -7.1544747 -2.1054668 3.1007009 -1.3669736 -6.431504 3.142984 -1.4480045 2.6330054 5.250589 -0.6399835 0.42004204 -0.0698047 -6.0059657 -2.9149141 1.6164184 -2.6440713 -1.0058372 -2.243344 0.2618672 -5.875607 1.7076283 2.253024 -3.5476596 -0.54075164 -0.8549565 -2.5363212 4.638153 3.6514246 -1.8320203 6.1670785 0.36567372 1.1039963 4.7234573 0.30334312 -2.2657743 4.5948787 1.3468976 -3.2963684 1.940478 -5.6901617 -8.216973 -0.8825588 -6.589998 -1.3875265 6.100568 -1.7800977 0.5180895 -5.0519786 4.1250606 10.755501 1.3996444 -4.6964583 -3.3103824 0.0004169047 -1.9758207 1.2980363 0.7550563 -1.4190578 1.186418 -3.357334 -2.9799972 0.65323055 -0.012349457 -3.2353954 3.0821187 0.21529719 -3.3557148 1.2377073 0.2890609 6.458674 3.6604745 -0.059645623 -4.4553885 -0.7516103 2.330386 -3.9124024 2.0763068 -5.8134823 -0.5116323 -4.164362 -4.803637 3.0991309 -8.174713 0.6154811 -0.02976425 0.8033699 -0.868083 3.620725 2.4495623 -2.4647088 0.6142414 9.431633 8.019516 -4.7553706 3.3383873 5.2719474 1.7695222 -0.9903492 -6.9812274 -5.666985 -4.1405287 5.447844 5.2546897 -4.576854 3.2491927 0.028595194 5.4305553 0.52246 1.6967214 0.3088017 6.2824755 -2.9415972 0.4112503 -6.235978 1.5338433 -1.0397617 1.1269412 3.9153976	10-deoxygerfelin is a member of the class of benzoic acids that is salicylic acid which is substituted at position 6 by a methyl group and at position 4 by a 3-hydroxy-5-methylphenoxy group. It has a role as a metabolite. It is a member of benzoic acids, an aromatic ether and a member of phenols.
11504083	7.3992295 5.046323 1.0417067 -4.1162663 -7.091193 -5.6393123 -4.0825934 -2.2094364 6.2177324 10.720332 10.756393 -9.39697 -5.042088 15.492112 5.454914 1.9385853 18.383787 -4.7814198 -12.809521 7.6604595 -4.085832 -19.26948 -12.167803 1.4492811 -11.030711 4.882273 -0.10263045 17.621819 -0.52393484 -10.218374 3.6510549 1.3073329 -2.4639826 8.403818 15.62999 -0.17629178 -2.8687189 8.482193 -7.2652535 0.39304155 -10.39455 6.570304 21.055876 -4.119482 -3.545231 -0.13546735 0.34598416 0.83805484 -4.712624 6.620782 8.486455 -9.787793 6.0691366 0.5252759 3.1415823 13.7239275 -0.8834759 14.468739 -1.2757677 -1.4813397 11.804248 -10.543287 -3.9846952 19.837633 -7.195842 -6.1601486 3.120297 4.261764 1.51929 -6.3039446 -7.6736364 0.5840782 -11.953307 -2.4884002 7.1924734 -5.5236654 0.062631905 15.073744 4.597591 6.639775 -5.1197305 -3.7740436 -1.6566614 10.153863 4.541457 -6.2699656 4.148737 -6.332076 13.60769 -2.6891909 6.6887226 -1.5439337 -5.8534007 3.79762 -0.17908843 7.793579 0.88336504 5.5053306 -10.049713 -5.131591 2.9895468 -12.935035 -7.9373527 2.0231783 6.9190416 8.931366 -9.416275 -11.883615 -3.8400562 12.457493 -11.375045 8.514926 4.5846434 -1.9087082 12.192656 -7.7751994 -0.24995384 -2.2390049 8.394513 12.125709 4.5537133 6.575655 -6.693791 -3.3150518 13.082747 -15.72641 10.697485 4.769168 -5.466098 10.695833 -0.5138025 2.7303889 -15.328666 3.7327554 14.730103 7.415458 4.623713 2.3305206 17.142311 11.17848 -9.384376 1.5865098 3.178809 5.8694153 5.0975895 -12.622885 -11.72294 7.6272936 -5.3240395 0.4071489 -6.960006 -1.52183 -10.085122 3.8501322 8.072567 0.17981303 8.819033 8.23337 12.700569 -5.9805775 -6.761261 2.4347484 -7.9698343 -3.4521854 -15.692439 1.2386911 15.642914 3.794773 -10.120597 -5.179757 5.3541694 9.773179 1.0110207 0.118745774 -3.9216518 -3.1480823 1.1731191 9.994749 -3.91452 2.4489777 -8.487144 4.5577736 -11.936158 0.5082854 8.088147 0.54229796 -8.449686 2.1408944 2.211087 0.47776446 12.020326 7.643533 6.122247 -8.320125 6.637411 2.2461758 11.072846 -2.067102 3.2331579 3.4687943 3.7039247 4.589075 7.823737 13.039186 4.6199894 4.684501 9.476081 -1.4629716 4.992236 8.917449 2.2665462 -1.0096986 -11.20744 -9.812328 4.97272 1.8269485 -0.32390577 -3.2473288 3.5793643 4.1124 6.7270465 -6.1487694 -7.6891303 1.170436 -1.0497187 -13.88816 -4.8389225 6.147762 3.6749246 9.566049 -1.0948976 1.7605982 4.667761 -5.7936306 2.1641743 3.67334 5.620878 -0.250983 -6.2712293 -15.989182 -6.3347807 1.7882447 -7.544983 3.4348524 -6.501295 -3.5319068 -2.2806418 8.297752 -5.571446 -7.577629 2.245873 2.3212883 -5.3195257 1.4933406 2.565286 11.819333 5.9917336 -6.977313 2.8518279 -0.0124641415 -13.051513 0.97390735 -7.276455 0.16748336 -3.7075772 -7.646787 5.9110866 -1.2184767 7.523656 -6.213933 1.7415117 0.41192067 -5.4427805 15.138903 9.659488 1.3231549 -3.935551 3.0901694 -3.267914 -6.4989524 -13.288631 -4.0704894 -0.25800002 -0.16169678 0.14166716 -8.590195 -14.90169 0.60100216 13.2587 6.1124043 9.110608 -4.55505 20.38324 6.549263 -7.2931147 -19.28522 1.3470331 -5.4821897 6.137109 9.336634	2alpha,3alpha,23-trihydroxyolean-12-en-28-oic acid is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite and an anti-inflammatory agent. It is a hydroxy monocarboxylic acid, a triol and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
9548887	-0.016642421 0.7455901 -0.8528526 0.52321017 -2.8790386 1.0669258 2.1134405 0.49382684 0.02447391 0.35348135 1.1057943 -0.071540534 1.1390969 -0.7472806 0.86407757 -1.3425457 -0.50242764 -1.2285335 -1.4320531 1.3051819 -1.6865172 -0.5347575 -0.97756994 -0.39589623 -1.9253123 0.11778205 -0.76761436 0.40578058 0.40258276 -2.2051647 -1.6292322 -0.35058844 1.0383306 1.1664649 1.1381862 -0.2651534 0.2657044 -0.46128607 2.1350586 0.16845132 -1.0677258 -0.37589377 0.81309843 -0.48831916 -0.66511214 0.5930775 1.6952178 -1.043792 -1.3463299 -0.78310037 1.4402547 -0.29223332 0.41737914 0.662409 1.2902386 1.1829926 -0.55778384 -1.1596375 -0.03845076 0.31187528 0.0017736796 0.26894 -0.2855543 0.5551764 -1.3394774 1.4058769 0.9277414 -0.0695387 0.18579873 -0.48745075 -0.3222004 1.1576527 -0.67065716 -0.48497248 -0.68312794 0.2056764 -1.0947459 0.9167722 -0.1808663 0.7813573 -0.77976096 -0.729995 0.16299927 0.91238517 0.024730485 -0.68533987 0.0014758483 -0.7307601 1.2071824 -0.47498477 -0.11758226 -1.0287478 0.1416394 -0.35654444 -0.10823324 0.18445963 1.7893485 -1.2032568 -0.7422999 -0.011571924 0.90464497 -0.4568271 -0.48350942 -0.3113652 0.4420576 -0.464978 0.5630264 0.07632153 -0.5631747 0.7676766 -0.21719494 0.6359393 0.1660313 0.26665977 -0.7124855 1.3633485 -0.25871766 -0.87310994 0.7722514 0.41118616 -1.0997005 -0.343197 -1.2849061 0.17233956 -1.0369961 -0.61191523 0.0873713 1.1879088 0.24751835 -0.04712452 1.0439297 -1.1414835 -1.5593781 0.025242193 0.62540567 -0.009325191 1.1220924 -1.0583918 1.1203188 -0.025844574 0.5489808 1.8632342 0.095466614 0.86476713 2.0008624 -0.56141114 -1.6768965 1.6103284 0.70451283 -0.092974156 1.0176 -0.3434385 -0.64292985 0.17515141 -0.6954739 0.86049294 0.8778736 0.4543078 -0.8262305 -0.71165955 0.19768825 0.25995606 -0.6043601 1.5346701 -0.14946468 -2.7996595 2.316825 1.2260567 -1.3186606 1.1538827 -0.23989329 -0.34977752 0.22624642 0.50362587 0.8816152 -0.2767108 0.47247076 0.11771978 0.9303589 -0.15336864 -0.15635672 0.02693928 -0.81605506 -0.15399334 -0.8158566 0.9792048 -1.6068166 1.1422203 0.11215301 0.29939938 1.1179934 1.8613937 0.5469684 -0.2518754 0.71288383 0.29676047 1.242902 0.09211776 0.9452938 0.055995032 0.16299318 -0.5803368 1.6700132 1.1311401 0.33419257 -0.21806598 -0.42585856 -0.7960515 -0.4177376 0.9055306 0.06396039 0.8839605 0.7800378 -0.025265826 2.1053395 -0.24632074 -0.9335012 1.5780153 0.6907828 2.371385 1.8992612 -1.7800386 0.3792961 0.3763516 -1.8702364 -0.2643636 -0.18348247 -1.0208272 -0.024654537 0.22477823 1.0700991 1.7348617 0.7056741 0.76237506 0.2037696 -0.39520147 -0.85249 1.3092537 0.6052472 0.27258277 0.4291614 -2.475803 -1.3338902 0.8831086 -0.99901915 -0.4223789 0.98473585 -0.057599172 -1.9033341 -0.9060277 0.24301493 -0.4543769 2.2816105 1.2961135 0.3384941 0.91250026 -0.306542 -0.5544595 -0.17440554 -0.74506223 -0.46510798 0.76839304 -1.1996782 0.48470202 -0.021198962 -1.0465518 -0.028336506 -0.89873016 1.765751 -0.1579448 -1.1550913 0.77044797 0.28827515 0.5844898 0.977708 -1.303303 0.9631399 0.743002 0.3166812 -1.085478 0.38922864 -0.8927495 -1.0324857 0.9876361 2.1072288 -1.4339101 -1.2902707 0.8372057 -0.010240354 1.0526284 0.94033206 -0.79861176 0.63386095 -0.75006515 1.5554245 0.3118809 0.4934285 0.2676779 -0.1751301 -0.775418	Hydrogentellurite is a monovalent inorganic anion obtained by removal of a proton from H2TeO3 It is a tellurium oxoanion and a monovalent inorganic anion. It is a conjugate base of a tellurous acid. It is a conjugate acid of a tellurite.
71464610	-0.77885556 5.9501157 -1.0900238 -9.969984 -0.0097845495 -15.188163 -2.2571542 4.281238 -7.7447014 4.0986977 6.6962795 -12.99752 1.054663 -6.982911 -3.580431 -6.1038675 -1.5662179 -2.01368 -12.467122 7.282124 -11.109046 -5.9323673 -6.1653194 -10.586412 -5.042514 4.569278 5.5121694 4.674441 -6.220816 -9.138794 0.2618499 -3.4353151 0.40971148 9.7203865 4.939459 4.489453 -4.667018 6.5852165 0.56594795 13.695175 -4.5254173 -1.2928882 -6.3568206 0.7799823 -13.376613 -1.2545948 -1.5689894 3.683255 -6.6989446 8.061147 6.760508 4.452991 -1.0464745 6.0839434 7.687672 -0.71883684 4.357189 3.2080796 -1.4166957 -4.3866453 0.87615377 -6.2513556 11.169933 6.475693 -8.203049 6.8270783 7.3100524 5.224851 -1.6468683 2.310653 2.6319427 8.439106 -13.03923 -0.95406896 -5.6303697 -0.6885954 -6.2850533 -2.9619114 1.1411293 10.790972 -11.269093 -6.571496 -7.9511003 10.680576 7.0805774 -5.852829 1.3054442 7.893495 7.35057 2.167518 -2.0217357 1.797775 -4.8051505 7.3062334 -2.5834014 1.6184785 0.4538111 -3.4799995 -4.342685 5.5033226 6.4125314 5.658465 -5.573874 -4.955777 1.3946006 -7.0071974 -1.4095967 2.68869 -1.5376296 8.873615 -6.102685 -4.6835933 -9.5492325 3.4952908 3.6299922 -4.804805 4.2354493 6.2117147 3.5790756 8.036107 4.1891985 -1.8643848 -7.46077 0.15130627 3.8177495 -9.091153 13.8302965 14.089684 0.77059954 3.3330185 14.694861 0.52099717 -7.4335427 10.347521 8.240075 -6.287664 -4.422758 -1.3373089 17.428844 -1.3549126 -3.3626943 -4.970824 5.675445 8.204971 13.694777 -13.506935 -4.072057 9.424206 -10.828546 0.0617401 2.7236907 0.83084106 -4.819894 4.153896 -0.3695501 0.045503885 10.259538 6.5814376 10.148958 -4.0961394 -10.830683 -1.2141968 -4.482058 -7.9371185 5.009536 -9.089505 15.304086 4.473105 -4.233851 -0.61166155 -4.9129896 6.9952793 2.933436 0.6476952 -1.617735 -5.0307584 18.06637 13.218352 -13.987543 -18.427732 7.9655023 -3.9777164 -5.4549203 3.5794866 10.272428 4.8515267 -2.8536158 -0.93935746 7.9929733 7.972003 13.399409 10.077431 2.4786513 -6.632705 -6.791329 3.8278644 6.167962 4.6537304 4.1121454 -2.4239953 -7.576911 -6.287639 4.538637 7.1797285 -0.95012087 -4.836301 7.17787 5.6866903 6.229166 6.091546 2.6429935 1.463967 1.4735537 -1.219862 5.0276093 7.006849 -9.641906 -0.14777917 6.765773 0.5778123 0.7884946 3.473698 -4.901614 4.9119973 -15.635142 1.0500939 -7.316181 1.1506159 -11.083986 8.93504 -1.966328 2.4720507 -12.609687 -3.4389994 4.906321 4.8115926 6.921911 -1.05143 -1.6835835 0.28742826 6.9523115 0.6403084 -0.7228919 -1.8669921 2.9540703 -5.4495087 -1.4741718 -3.110853 -5.2910404 5.8876266 11.159031 4.296699 -1.3289466 9.368275 -4.1103225 4.377606 8.482187 -9.124758 4.0966988 0.62425846 1.1691123 -9.25402 -1.7080871 -1.863842 4.3760443 1.4870107 6.9510927 8.751236 9.95714 -5.811947 -5.9876804 0.78841966 5.186571 3.8463259 8.032529 -1.3479514 -1.529519 0.9731314 -4.1665893 -1.0738673 -4.9648905 -1.444049 -2.4371939 1.2671124 10.861005 -2.4060435 1.3801897 2.0451448 3.650991 -4.1933904 14.813598 -5.6338162 6.8530016 -5.651687 -4.060266 -11.139855 -0.24243712 1.6372571 8.731041 5.6913095	Arg-Thr-Cys-Cys is a tetrapeptide composed of L-arginine, L-threonine and two L-cysteine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-threonine and a L-cysteine.
16755631	4.2632174 7.9940658 -1.2086928 -0.44422352 -0.0713146 -8.1360035 -0.97415674 6.7206306 6.899272 1.9938405 4.787968 -5.9500127 -1.486633 10.236958 0.5156018 -2.5850685 3.7433867 -0.21392046 -14.126557 6.4483366 -5.269137 -7.9861884 -7.1269727 -2.9548244 -5.848581 -0.14144805 -0.43781176 6.2088876 -1.9258144 -6.3997474 -0.88852656 -0.5557435 3.0034428 4.925446 8.159791 2.8437352 1.4927807 5.3119097 -2.6761236 -1.6588714 -3.2598388 2.9272978 1.4775317 -3.5721571 -4.2266045 1.9822884 3.2264082 0.29629728 0.53623706 1.2832963 7.3806496 -4.166941 3.882033 4.2548304 4.635981 -3.710746 -1.7032648 -3.685238 -5.596152 -1.4319721 1.7184033 -0.79464966 1.5544292 4.089401 -2.6141663 0.5531813 0.8041098 4.172558 2.5354853 -2.556394 1.325141 2.4438245 -5.5653596 0.76551867 -0.65482056 -1.4955398 -7.709378 5.390734 4.2845764 3.3594031 -2.5170693 -6.8110766 1.7774045 2.0974283 -2.370533 -1.5670935 7.2388372 2.7301471 5.30561 -4.489112 -2.3166223 0.78412026 1.6092998 0.43459094 -4.103997 2.1991916 5.6911306 -0.55884314 0.4587336 -1.3209323 0.8548064 -0.62665915 -8.24656 -1.3386796 3.8496888 -0.7758575 1.7329222 -3.778792 1.3370359 6.0030975 -5.2879133 -1.5408238 0.48372388 -0.6231698 8.440086 -1.8714252 0.39313087 -1.7357543 5.8957615 3.8893847 7.2073774 -0.89062446 -11.899842 -2.756287 5.484572 -9.067103 9.854465 4.3342724 -0.19402507 6.391787 3.9955091 1.2644359 -9.5293865 7.0928316 12.321219 1.9921222 8.326002 0.6090104 7.215428 9.572262 1.4450706 -1.9718351 -0.5250381 4.327459 11.62179 -3.0532103 -2.094018 10.917455 -5.7985263 0.5536955 6.0495033 2.40506 -13.005301 -2.4580252 -0.85332227 2.1042545 8.840517 6.1195135 5.3105083 -3.8994138 -5.9314027 0.21394147 -11.599828 -1.8549402 1.7353734 -6.5817814 11.906958 4.485242 -7.5802617 -2.1411827 3.3476176 2.6016726 6.3758464 -3.7371004 0.0310404 -2.4662695 7.986205 4.989357 5.1015744 3.6195514 -1.5630821 1.6911693 -2.8239584 -1.0377722 2.7985713 -3.616689 -0.5149578 -1.3281157 0.87377405 -1.6815856 4.9944916 4.0194497 0.39219543 -0.6440587 -3.9778066 3.6957364 0.48039684 -2.8206167 -3.6071894 0.9175787 -2.4640672 -4.510319 3.7371018 5.809646 4.0592747 3.3463454 1.2915552 -3.6226394 4.00359 5.3338366 3.0557017 1.4468706 -2.7661653 3.1980085 -1.0517949 2.3395932 1.2904625 3.09016 1.5505049 -2.9306242 -2.7997837 -6.6738615 -3.8805373 1.4898081 -4.8710756 -6.8215837 -1.5680146 -3.2932055 0.8151018 -4.09874 0.37520266 4.4869 1.0738076 1.5764632 -2.913914 -1.046801 5.8395777 -0.7152052 -0.8028874 -2.5502663 1.6739419 -5.2391624 -4.234605 -1.4186524 4.1122403 -0.93797916 2.5511236 -0.20879135 -0.890147 -0.623669 3.668964 3.4849515 1.010571 0.096000075 -0.17090383 4.1695886 0.40893722 -8.258661 -2.4175613 -1.3257618 -1.406691 -1.3172264 -2.3638868 1.6998042 -1.351175 -2.307406 0.74710846 -0.6991459 0.8095447 -0.27037615 2.4629083 2.5219622 3.2374399 -1.9815695 7.957016 2.9382675 3.3818777 -5.161739 0.37646228 1.0065719 0.7723621 -5.5313616 -3.9491441 1.0975829 3.3305438 -7.1247783 -2.1229439 -2.5611978 4.301718 0.3479844 0.8169724 -2.4173727 9.725771 -3.6542814 0.4736904 -5.515188 -2.8832154 1.1291224 1.097378 3.9256558	DTMP(2-) is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of dTMP; major species at pH 7.3. It has a role as a human metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a dTMP(-).
369312	2.5251517 2.6741457 -0.86345655 -2.676857 -1.8969946 -0.96430624 -4.111432 0.52607644 -0.41713068 4.9228454 0.8463085 -0.9421304 0.6880965 5.796581 1.0248952 0.24630171 4.5525417 -1.5675035 -1.9075546 2.9482 -2.6029246 -3.8722224 -6.2637534 -2.6900177 -3.1088638 0.09627344 1.12065 6.3368816 -0.13937673 -1.5136844 0.16743544 0.31049624 -0.51647913 1.1611109 4.0644016 -0.18730846 0.1983009 3.1901264 -1.8683181 0.38373834 -2.0818892 0.36579204 5.788549 0.9891957 0.7717954 -1.6663538 1.4248025 -1.7170478 -1.4794679 2.6534278 3.2867982 -2.6347442 2.4970994 -0.3608833 1.4810746 2.0864367 -0.019761201 2.1950672 -0.40198871 -0.008101955 1.4924847 -1.9933685 -1.3100834 4.195175 -0.6467127 1.0575677 -0.4828146 -0.41717225 1.144672 -0.07554565 0.31951293 2.8340025 -1.2430493 -1.042668 0.82527345 -2.2546036 -2.2072928 3.4609036 2.1542 1.1982838 -3.0272799 -1.098616 0.826519 2.461463 2.06204 -2.6171687 2.72811 -2.0192578 6.35277 -1.7642298 -0.09196338 0.7065809 -0.44541246 1.7257351 -1.4573362 0.646753 -0.23319547 -0.651011 -1.8979977 -0.28951314 2.1954834 -3.816009 -4.547394 -1.0628191 1.1962222 0.78643084 -3.041391 -2.0781605 -0.48718947 2.4963083 -1.8717235 0.10899207 0.47836322 0.59976393 1.9729354 -3.5851629 0.039596044 -0.23321635 2.712409 3.4560337 0.99975216 1.2572755 -0.93723834 -0.5276102 2.041602 -4.867207 3.1852143 1.2905685 -1.3352367 3.4737573 2.5046175 1.2616452 -5.9584694 2.10956 5.3282204 1.8311589 1.3627601 1.2328446 5.571566 3.4593563 -3.3417478 0.4456843 0.22782315 3.3042498 0.8550204 -4.9886456 -1.1926833 2.2219806 -4.2865796 2.0945115 -1.5306131 -0.85681033 -3.2361138 1.8082056 2.2016988 -1.4858323 3.0116835 3.9149902 2.9771023 -1.5149382 -3.330315 1.1336157 -2.5186388 -3.1012874 -3.2700236 -1.1682706 1.6262853 0.7145287 -1.5746844 0.10664934 -0.6301563 0.4747181 1.0656923 0.45015812 -1.2612923 -1.3223557 0.44120532 3.3309662 -0.23494776 0.9597243 1.0593461 1.7935143 -1.8845052 -0.84072995 2.901408 -1.6574455 -2.5044746 0.4478854 0.063983664 0.8475847 3.4515464 2.9681318 1.5807177 -0.9086339 -0.8183607 0.49834424 2.4025035 -0.14304303 1.1565655 1.9508928 1.043658 -2.1625338 2.8703194 3.5311866 0.18435109 0.65707505 1.2319005 -0.43414208 1.0271925 3.6078546 0.45407873 1.1896316 -1.6159635 -2.191198 0.8110663 0.8031604 -0.56788546 -1.4635084 0.5865903 -0.43885237 1.8562998 0.78506786 -1.4595008 1.4276483 -1.3808002 -1.7779077 -0.49667126 1.2645794 -0.23126578 0.98430663 -1.2469072 -1.0741557 3.2262635 -3.0307984 1.9902078 1.7940465 0.4839414 0.23549981 0.23764032 -2.7512848 -1.3780234 -0.9098803 -1.1253159 -0.69343007 -1.5067157 -0.44271144 0.17392519 1.8500334 -0.41514826 -1.4902041 0.515481 1.9541004 0.63592404 0.7856986 0.4361878 1.0554487 3.0215616 -3.3593535 0.9860887 -0.1532046 -3.5937421 -0.60627514 -2.4485085 -1.9346144 -4.2806973 -1.2870724 0.99387205 -0.04269992 1.6219131 -0.026612416 -2.1878803 0.7662834 -1.2234889 3.2294052 1.8684553 -3.2167995 -0.58840126 0.1106935 -0.81811833 -2.014259 -5.777718 -0.8005173 -1.582283 0.17043748 0.28299886 -5.1807036 -3.442228 -0.28808442 2.7125025 1.9575629 0.9821378 0.03500265 4.7669578 1.8996824 -1.1806777 -5.278802 1.710157 -0.7883082 0.37408245 3.3035707	(S)-(-)-perillyl alcohol is a perillyl alcohol in which the chiral centre has S configuration. It is an enantiomer of a (R)-(+)-perillyl alcohol.
44224032	7.180922 21.584503 4.840641 -7.771841 8.498812 -24.659992 -6.1402626 17.248476 2.9624147 15.893896 16.120079 -17.506094 1.0725222 6.5525537 3.70506 -11.486922 7.689627 3.4635887 -38.78201 13.528848 -19.683083 -16.861568 -19.395872 -23.604296 -17.096483 11.795726 2.9856277 22.049265 -11.478605 -18.248243 0.2101759 -2.0638864 2.4167383 19.72606 22.637861 9.106366 -0.026886746 27.723122 -0.12580507 5.7504053 -13.565159 -5.15397 -4.7418365 -8.886561 -25.825766 -1.1097187 5.494751 2.1301122 -3.0274317 11.831779 23.924416 1.833872 15.303138 15.481138 18.724045 -9.475027 4.528556 -1.8850302 -7.098197 -15.612889 2.2553837 -19.016703 11.2467785 25.057024 -0.3844771 -1.0066344 4.7929955 -0.22674201 6.6166506 3.9550614 1.3831848 6.450944 -23.36528 12.642726 -2.833803 3.4317753 -17.40213 12.409495 6.7342453 8.247503 -10.629476 -9.563122 -0.7232782 16.372028 1.2997501 -2.8205762 14.74856 8.425356 23.144178 -14.151533 -3.0686948 1.1869051 9.820977 2.3577998 -5.8028827 -1.4926052 15.132386 -4.1910563 9.674309 9.282703 13.468126 12.864409 -13.853321 -0.7999907 -7.5276628 2.123812 4.246555 1.1092601 8.3668995 28.065182 -20.097593 0.13655946 -16.613054 -5.6380467 14.126384 -1.7883816 -4.393286 4.313267 15.899994 19.095888 23.981363 -0.05754608 -28.46005 -0.7662929 13.706715 -28.9419 32.51869 19.726042 -2.1600235 24.645098 19.295654 -5.460447 -18.51994 20.285545 30.221788 -1.8025452 10.461458 2.584112 33.470467 15.806991 -5.4613028 -3.9150467 7.575351 18.336376 32.79548 -29.528177 -12.15791 32.78545 -28.917435 4.993803 18.112225 -1.429111 -25.709545 6.248364 -10.681243 8.435975 21.07142 27.849224 31.539757 -10.505048 -18.610926 2.436172 -25.331455 -12.893424 12.920203 -10.187104 32.713207 17.347618 -16.552416 1.7290553 8.402127 16.622795 11.627335 -7.629985 1.070969 -6.963833 33.021534 10.274427 -10.889205 -11.405808 1.7784007 -1.191195 -7.996233 -1.849856 20.092976 5.76867 -4.0252414 -3.964343 6.3387623 3.6384819 18.688644 18.694122 -0.015414745 -5.540361 -5.35816 8.658913 2.4750314 1.8293413 2.690693 -1.8753618 -11.35104 -11.260672 14.257977 16.903944 4.3150754 -1.9372932 2.0070333 -4.367983 11.675105 11.966167 1.167991 6.0685716 4.559038 -2.3925047 2.8722682 12.310752 -10.219626 8.456942 18.55665 -3.1205215 -5.3457127 -5.5260825 -10.496745 10.481658 -26.997147 -8.30489 -9.298994 0.8840827 -2.0642803 3.048034 -0.78072 14.210265 -10.49388 -8.037706 -0.86037093 3.3597798 24.796997 -3.0927901 -6.830248 -4.7359185 6.4603524 -3.067063 1.0158663 -6.7905517 12.562638 -0.516263 4.5941477 -11.673029 -6.6993566 3.2317579 17.240807 7.029617 5.663952 2.4404497 -0.98620605 6.2517843 8.923319 -25.56131 -9.913229 -7.12386 -1.8208028 -12.212504 -5.738409 -6.615113 10.672065 -5.122298 10.489523 -1.420447 13.695302 -9.099612 -3.4982667 3.4832978 14.321608 2.046822 23.153841 12.242323 -6.4842043 -13.04979 4.1983633 -1.5547514 -1.9763623 -9.020046 -10.81947 -1.7316276 17.282314 -6.3251405 0.63440174 -7.762821 13.021262 -1.775308 19.372335 -1.2208247 19.60702 -5.3899326 5.962111 -21.892927 1.3297923 9.106512 10.082809 11.00019	9-octadecynoyl-CoA is an alkynic fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9-octadecynoic acid. It derives from a stearolic acid.
10368299	5.776182 9.519849 4.03834 -6.9396195 -6.929277 -19.128054 -7.956525 0.6219431 -2.1140792 11.566804 13.596013 -7.6752086 5.9099164 5.335614 6.9397736 -8.762472 10.661468 -3.548323 -23.31185 8.0371065 -0.971637 -12.612562 -8.08085 -11.323033 -13.534687 -0.18582174 11.710508 19.117514 -3.707353 -11.516502 -3.099969 -0.6601771 -1.2271874 8.3606205 21.492718 5.756123 2.0664084 4.760261 6.9640446 3.253313 -0.36880502 2.617834 0.0051789023 -1.9094123 -3.066086 4.527424 -2.4092667 1.9386549 -1.5351298 6.4810457 12.037467 0.7855569 4.0231643 4.480619 7.5333095 0.3270585 -6.949866 5.2797155 1.4875469 -5.931058 6.563262 -4.925844 -1.2291381 10.006826 -6.998074 5.502311 5.449247 1.8098716 6.8754954 -9.942709 10.678918 4.755004 -17.196323 1.1004843 -5.139736 -4.49022 -19.473299 11.18939 3.149125 7.420233 -8.391491 -3.1731925 -3.1233037 12.466644 3.664009 -4.128999 -3.0467165 -3.4805799 8.751812 -2.2293153 0.65594876 1.0248026 6.0369053 6.04621 -2.7377758 -2.6571627 6.062406 -0.92749894 -4.2132506 -2.8472018 10.613986 -3.6457899 -11.437383 -2.9388132 0.5160795 7.308115 -3.5626528 -0.16551599 3.8087077 5.0140986 -2.8648071 3.9535275 -9.319358 -9.161048 5.4737206 -8.105001 -6.7510915 12.156104 9.255405 13.496445 11.0783205 -2.1257567 6.2719293 -1.1115808 6.4303555 -19.670635 15.394768 9.460513 -8.153372 10.035994 2.5624979 0.22033998 -15.184965 12.792297 16.03501 -1.7356206 0.6508486 -2.852334 21.6357 13.959836 -4.6708326 0.58223337 3.1302478 7.206636 17.021189 -23.207943 -9.967863 11.441968 -9.78513 -2.2356913 -2.4908528 0.6844421 -13.005055 7.3923826 8.141565 -2.4838321 5.301977 11.770751 20.036812 -6.0248365 -18.248922 8.937258 0.41970685 -6.704222 6.118028 -0.40429264 16.505224 15.545865 -11.612973 -0.0152911395 2.310096 18.168228 2.229637 5.984202 -6.490877 2.0001159 15.340633 11.939142 -2.5926676 -3.371316 -0.7401436 -0.85035336 -15.1265745 -1.835566 1.225749 -0.9251043 -9.846098 -2.8552656 -0.7912972 -0.3564229 8.636665 11.066436 7.2460165 -1.3560152 7.2703166 10.48772 14.227146 -2.9561048 7.687323 5.760897 3.2256446 2.7483568 2.3617623 8.828003 -1.495068 -4.6640944 4.253933 -5.2674646 7.7188306 1.3256625 0.26898134 3.1420546 2.5655818 -6.371944 4.8098555 1.1380491 0.7277595 -5.304863 7.088567 -0.9734648 -0.23763022 8.879085 -7.5291176 6.631271 -8.569937 3.122018 -7.9851537 4.3638864 3.1764903 9.05066 2.1744347 6.006439 1.0782447 -3.2826085 0.33565432 -2.649729 2.5213413 -8.136735 -13.580837 -12.717385 -5.8774967 1.9766523 -0.78850496 -5.743811 1.2054038 6.4686403 -4.6177382 -1.4446231 -6.6103687 4.008263 5.161583 4.784385 -3.1810215 3.4475548 3.5819302 0.14376044 4.312139 -4.9841304 -5.8518496 -1.965374 -2.599779 -9.588079 -3.7771714 -3.751106 -3.0830834 5.3934894 12.518456 4.959832 8.962159 -3.9376256 -4.5495315 -3.7358954 3.035992 5.7789464 1.3518913 10.554952 -2.257823 4.087192 5.3725414 1.7366073 -11.607939 11.786618 -2.550493 -1.0340246 4.8170614 -1.2838403 -2.441692 -0.5919519 9.720418 8.907098 9.234213 1.0840431 7.3113284 0.54831207 -1.7452298 -8.939603 -1.069408 2.1872025 9.398359 5.3027763	Beta-D-glucosyl crocetin is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-glucopyranose. It is a dicarboxylic acid monoester and a beta-D-glucoside. It derives from a crocetin and a beta-D-glucose. It is a conjugate acid of a beta-D-glucosyl crocetin(1-).
16723783	1.4614308 6.2864614 3.7097409 -5.50065 -5.0478735 -8.985874 -4.4424767 3.0714111 -1.9899678 7.9128556 10.801938 -5.5312653 2.64933 6.1380763 3.9048924 -1.22426 9.507166 0.71611726 -16.877516 5.221023 -6.795833 -7.190806 -0.35307178 -11.611644 -6.7156715 -0.1558479 4.748721 14.190131 -5.789647 -4.0379167 0.651181 -2.6666627 2.213594 7.3271866 6.304641 6.643529 4.4777703 5.6422896 -1.8628627 2.942249 -3.2072346 0.12932797 -0.102152735 -7.4616666 -1.9145935 -0.55309224 6.486608 -0.22720513 -2.0009143 7.2999268 7.7998266 2.3936949 4.956395 1.5481093 3.295457 4.557407 -1.480166 1.9527313 -0.72588927 -4.631294 1.1393942 -7.264209 3.2940009 8.284424 0.5878345 -1.7149967 5.2830553 -1.1219451 3.350865 0.93830603 1.4849565 5.1580906 -6.6930165 4.475611 -3.3843615 -0.8962244 -7.7441716 8.38447 6.2221813 5.7248526 -2.3868492 -1.9118695 1.5348725 2.186069 3.0381253 -3.5617678 2.9887753 3.812927 12.506428 -2.0187857 -0.9987352 -6.499761 2.228674 1.6529483 1.9445612 3.2204242 4.134839 2.7231498 -2.9162474 3.4461179 5.197058 0.140935 -4.0294724 -3.536859 0.35427654 0.7248479 -4.294359 3.864798 4.9485235 5.700317 -4.798128 -5.492824 -7.9437246 -5.010511 4.8295703 -1.2701449 -4.0328326 3.159623 2.2067094 6.276614 4.8267827 -0.13422547 -5.887872 -2.9965134 3.1193368 -10.195735 6.8011117 10.492644 -2.9746778 7.962966 3.1468022 -2.0669565 -9.311326 3.0464833 9.078687 3.2143297 -1.6104642 -0.108345434 11.294617 3.5985727 -8.539145 -0.5005106 2.2613616 6.621861 14.046636 -18.009966 -4.3331065 6.9293866 -7.3025384 3.5871756 4.8706603 -3.6662107 -12.079627 6.028797 -1.9656574 4.507746 4.6358914 7.438117 9.447389 -4.6910214 -4.938661 1.8048227 -4.099092 -6.0113983 4.3342466 0.75590795 13.834893 7.897539 -4.922496 -1.2904034 3.3072195 9.812364 4.241895 -1.8230894 0.0643799 -2.8645322 12.545403 7.484189 -8.002385 -1.5079252 4.658372 -5.3163195 -9.162941 0.3954367 3.7548294 -0.64555705 -2.565669 2.6697214 0.2187364 2.1390347 5.2143207 4.771829 2.576192 -1.1983991 2.6251183 6.186623 5.844932 -1.9852321 1.0252459 1.2427026 -0.7754213 -3.2165549 4.657708 4.616232 -1.1843474 -1.7833228 -2.2005157 -3.3274035 4.9686737 1.4693319 3.3258142 4.071664 1.0826749 -1.0811605 2.1605573 4.32177 -4.354686 2.9978313 6.981359 -0.437128 2.9870093 -2.4769223 -6.0157547 2.9061344 -11.916384 -3.07108 -0.08359729 5.122591 1.047293 0.47058037 4.4175344 10.054495 0.46928737 -2.7027268 -1.4690137 -1.7954804 3.106955 0.47807014 -5.6523814 -5.802914 1.1848367 -0.1677497 1.6805727 -3.758435 6.5522656 3.5082083 -2.6107566 -1.1341267 -4.3550396 4.5401416 4.7096834 9.822644 3.9316118 3.2368972 -4.2745347 -3.7313418 2.7020621 -7.598655 -1.2498499 -0.1615838 -0.15594336 -3.6458635 -3.243989 -2.033941 -1.3010485 -0.62559766 4.674943 0.0035309242 5.026572 -1.6379625 1.6271554 -2.2207284 -1.2277324 4.30852 11.632581 3.9118192 -2.9245977 1.6162306 1.704801 1.0878134 -8.472562 -1.6881719 -8.588371 2.7580175 9.418054 -3.654508 -0.22674662 -2.0219543 9.121154 5.624207 6.2406764 0.634287 12.363114 -5.7375894 0.83018744 -10.464855 -0.47245342 4.147682 6.9536524 3.9571328	Evolvoid A is a cinnamate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with 2-methylbutane-1,2,3-triol and in which the hydroxy group at position 4 is replaced by a 2,3,4-trihydroxy-2-methylbutyl]oxy group. Isolated from the whole plants of Evolvulus alsinoides, it exhibits characteristics of an Ayurvedic crude drug. It has a role as a metabolite and a drug. It is a polyol and a cinnamate ester. It derives from a trans-caffeic acid.
131801232	5.0110416 38.635616 7.147236 -28.112513 -8.360868 -51.535305 -8.049689 21.988766 9.411777 29.729046 32.728615 -27.644619 0.9783588 19.30404 16.3164 -25.029732 15.553861 -8.478064 -80.34566 9.450434 -24.485397 -46.680553 -34.180622 -38.859455 -34.515873 6.007506 12.543825 58.61594 -18.835304 -38.231876 -1.302436 -10.572203 3.7432075 26.612795 59.927887 20.38872 -7.787499 39.129898 -3.9297676 1.452236 -9.929309 -3.358226 -8.529838 -28.697222 -35.926464 13.044613 4.747119 16.867075 -9.351415 40.58123 47.83103 -12.802397 43.46754 29.88441 48.102795 -15.407596 -8.495908 8.030124 -20.432882 -29.672411 22.729452 -37.82548 16.044243 46.88631 -18.668419 10.051789 24.78387 -8.721275 26.336517 -9.95563 15.571762 26.882504 -55.827015 16.10769 -14.104015 -1.9476138 -52.615105 26.010183 13.118365 -2.0603292 -35.179398 -17.407242 -15.845381 14.329289 12.638707 -9.501264 30.95677 11.29152 45.457108 -12.116992 -7.824733 6.1489034 27.420443 7.489268 -9.683539 3.0740404 38.22686 1.7276528 15.257758 -4.3308916 35.11248 6.6673594 -45.017796 -19.46831 -8.4991 6.756122 -7.6392407 -2.3177376 20.612762 30.304422 -29.569532 3.553093 -34.915257 -5.333857 24.40909 -17.94129 -27.17262 13.684982 37.06989 45.019596 49.089264 11.777364 -16.264124 7.8733993 21.745518 -78.41403 61.01368 53.79478 -21.732252 45.111855 24.196774 4.8811684 -51.99375 46.603664 65.99525 -3.895227 9.722702 4.6044426 88.17517 43.41492 -30.21174 -5.329649 -2.6221607 32.68484 65.32753 -86.13858 -11.480815 51.055157 -61.077488 9.715116 5.3500237 9.628644 -69.92985 20.357346 13.47586 8.137556 50.100533 63.267876 82.62453 -26.221436 -70.80953 13.215392 -32.754677 -31.016691 24.867975 -11.48202 56.58048 37.314537 -46.30644 14.826078 29.514853 56.950657 13.050459 -1.6917717 -27.228382 -12.5231695 72.618385 52.205704 -14.615476 -31.275953 -17.619555 6.0673866 -41.401 0.28514624 28.246944 5.3720818 -2.9986515 -7.6962614 13.737248 9.444761 15.41924 56.482285 16.365398 -5.435255 0.9798753 15.714532 25.690996 4.745849 0.26425448 12.557553 -15.131827 -2.3687234 29.128641 41.858 15.637039 -3.6057608 1.4152188 -8.704284 14.091885 20.702835 -9.238342 -1.2118071 -12.007389 -25.617147 -5.5177093 9.291661 0.20214692 2.1932847 48.443123 -14.485628 -9.74933 23.037498 -21.889095 30.2709 -51.295517 -3.6644924 -28.400146 14.064635 -2.018104 20.944584 3.5063882 19.589874 -12.9953985 -18.252405 13.7129545 -2.3766484 37.10569 -18.851665 -38.417946 -33.619484 -2.0562224 9.57451 4.8987484 -26.637589 24.817326 14.511775 -3.6917486 -11.337643 -10.599944 25.272766 19.473919 6.069964 -0.044481315 13.049001 13.360265 3.8322644 16.143703 -46.9832 -20.238256 0.79350436 -5.6554446 -39.31607 -3.517596 -8.099238 16.49425 9.405505 21.030855 16.036287 34.61906 -22.056973 -8.544101 -0.5771292 14.560153 -1.8105073 40.203304 55.71451 -5.8019943 -26.380629 26.152876 15.001426 -17.533033 15.58497 -22.03482 -3.587179 46.79202 -20.672699 -10.924624 -13.527509 48.788338 22.351896 40.21286 -0.31294054 48.986923 -11.197878 9.909765 -45.568115 -12.921382 13.365787 24.73073 21.050941	4-O-[poly(2-beta-D-glucosyl-1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate polyanion is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-[poly(2-beta-D-glucosyl-1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a polyanionic polymer and an organophosphate oxoanion.
76515986	-2.45569 6.9131117 -5.853766 0.1275969 -4.145742 -4.347709 -3.2490895 2.775387 2.6333823 0.21496111 2.1272035 -6.4098573 1.4489049 9.618025 1.5560713 -2.3849444 2.263228 1.883456 -9.159045 1.8246744 -3.7709653 -5.681038 -0.6487467 -3.1455162 -2.6941175 -1.5714953 -1.2248645 4.292049 -2.271874 -4.823979 -3.1542184 -1.9712112 4.0592346 4.793243 3.1200066 5.966419 -1.4894161 0.23135471 -0.4748671 1.1622953 2.364669 -0.58717835 -0.08148433 -6.003256 -0.3511047 -0.6855998 3.1608787 -0.9018929 -0.7109182 -0.34761193 6.5023427 -1.6298873 2.2057993 6.039552 -1.4629653 -1.6169538 -1.6111121 -6.417575 -2.3624353 0.18646596 -2.2027457 1.5032562 -3.1011114 -1.9317416 -2.779949 2.8143196 2.9493802 7.100448 -2.034276 1.3978193 3.1872094 1.4280374 -1.55224 -2.725084 -1.5660067 -4.332373 -3.7676132 6.45194 7.827133 7.683161 0.18003756 -6.311979 2.2423813 3.212866 -0.3476169 -0.61850744 0.81370544 0.51905316 5.683218 -4.9970126 -2.7972386 -1.5676268 0.11075481 -0.86594063 -2.5236595 3.525519 2.7203207 -1.3921819 -3.4782896 0.2178415 -2.8661578 -5.772342 -7.6251516 -2.6693463 5.886467 -2.0938632 2.433706 -2.4069066 -0.6171354 1.3471656 -3.3693407 -2.892128 -2.6183548 -1.8698761 5.524027 0.6816895 0.71761405 -3.4064035 3.7408438 5.162988 3.8134842 -2.9412353 -7.748722 -3.5896602 5.171734 -4.1103597 6.872495 2.920265 0.9704804 2.4994056 4.9121175 -1.2215205 -5.5467687 -1.0065677 10.353262 3.6001806 3.361052 -1.7020826 3.0637765 7.933475 -0.1758907 -2.5449436 -3.8625457 5.269256 6.0848284 -0.4852601 -2.4431403 2.570083 -1.7754335 -2.366478 4.667089 -1.0756791 -14.895597 0.2568866 -0.516081 -2.6745908 6.9106364 -0.17740655 -2.1878085 -4.7564654 0.7373719 3.2760162 -5.7109494 -0.3282286 6.092515 -6.2825093 6.669798 2.2842147 -3.7647588 -3.763216 -1.9228377 -0.19470625 4.820479 -4.541624 1.8581343 -3.2002616 2.8720887 1.8832135 2.0184271 4.3633204 1.5924544 -1.7799292 -5.8032494 -4.106799 0.9520292 -4.7769604 -6.6383734 6.5683355 1.7098874 -1.6843534 5.205465 3.3723354 1.7424889 -0.0788611 -5.326106 -0.9812189 5.0420322 -3.7920494 -2.6790059 -1.7107552 -1.1735172 -7.643599 1.395491 4.015591 0.14823823 3.7841518 1.9592388 -5.7885556 5.0210342 1.6853049 1.3902607 7.9719367 3.4018984 2.1402283 6.479155 -1.7274097 -0.20728527 2.4467413 -1.590523 -0.75827706 1.3838563 -8.413809 -3.201685 -1.5843369 -5.7202277 -2.356208 6.766926 -5.5816884 1.1751728 -7.422122 -0.27663067 5.652324 4.444942 -2.4501002 -0.47522673 -2.3480716 -0.38777003 -0.5370426 4.687016 -2.068887 0.3850447 -7.9764404 -5.701334 0.46472356 0.16943096 -4.4046354 5.20241 1.1546292 -1.4084674 0.17621037 5.502558 1.7295604 1.09013 1.3972712 -3.2005446 -0.38729686 3.5449772 -3.0130954 1.794298 -4.6342664 0.65475583 -5.3718586 -5.87904 4.3860893 -5.909527 0.73998153 0.43170938 1.111636 -0.19479209 1.9586773 3.1571846 0.5469774 -0.108538024 7.8207173 4.760834 -0.79113317 5.434278 3.4263928 1.3728722 -4.4741735 -7.4577856 -4.7531314 -3.279652 4.904764 5.397274 -4.208246 -2.0010858 1.5255451 4.318765 1.0233107 -0.5229854 1.6292931 6.209112 -2.5408416 2.670894 -2.9021363 4.0385647 -0.48407778 0.061351053 3.1102378	Nicotine blue(2-) is an organic anion obtained by selective deprotonation of the hydroxy groups at positions 2 and 2' of nicotine blue; major species at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nicotine blue.
132472364	-1.2953606 29.235567 -1.4969765 -60.833374 7.0911365 -62.55223 -17.241077 31.439617 -32.947998 16.982224 25.633827 -54.328133 -1.6375388 -32.912045 -15.712807 -40.98242 -0.59096104 -10.178987 -46.686966 19.520996 -46.302574 -29.660828 -26.462044 -48.705482 -17.346369 22.102495 37.2112 31.77222 -29.086876 -52.200043 -0.599116 -26.859556 -1.1778479 47.984478 21.310452 22.609638 -13.1114 31.199547 4.4700623 62.434834 -21.845135 -7.257246 -10.305885 -6.124103 -76.12135 -5.4701853 -6.6725125 21.820768 -21.33658 44.267986 33.06728 17.691385 7.6133394 31.073921 32.05454 -8.535752 31.277246 2.7101684 -8.351322 -20.0354 4.9333844 -22.73574 45.319927 18.923 -37.64018 29.620754 34.568813 20.426819 1.1464531 8.48424 9.402728 39.48469 -57.43538 4.7424955 -28.645376 -4.7232323 -29.14146 -7.09811 14.094549 50.239536 -56.812912 -37.197792 -33.49228 45.65456 40.443504 -23.87714 5.0849566 32.713497 39.37686 2.0556955 -9.034424 11.2430935 -10.352257 32.76273 -9.578786 4.342408 2.778727 -13.551976 -26.564077 21.732887 17.485815 16.245607 -33.12879 -26.973843 1.3090001 -19.569984 -14.363325 -4.0339813 -3.2790456 51.718643 -44.769928 -22.324633 -42.552803 16.8246 19.65311 -19.924667 21.672804 33.419163 12.984452 45.898037 26.763166 -6.768711 -29.565922 -0.7305377 24.396711 -55.021652 68.087265 69.65962 0.0107741505 24.954714 78.193954 -1.7437596 -42.82861 55.766342 37.41808 -20.331867 -19.47424 -4.479653 83.30161 1.696764 -9.333937 -29.160803 18.127214 45.61459 57.0132 -68.27907 -15.340919 41.606857 -54.651398 -0.9462129 19.642311 -1.0965075 -24.477425 16.909847 -10.576545 -6.5486865 49.424202 28.995502 55.177128 -26.36585 -71.07277 -3.0036283 -27.397768 -47.684387 22.701557 -45.36235 71.66982 28.674988 -38.196335 2.5808122 -22.382376 34.806744 15.769546 9.659921 2.1537108 -31.49483 72.03663 66.19153 -75.32492 -89.63185 46.298138 -12.424888 -30.339537 25.342892 41.114502 23.215986 -20.122433 9.701638 28.337255 47.182755 59.503696 49.987823 10.185099 -28.230396 -31.130991 9.774232 26.97172 28.157528 17.130888 -4.9583135 -34.9009 -36.095184 12.4017 39.843346 -8.074456 -22.366764 36.666836 30.576124 29.59903 34.453384 6.0882545 8.316408 8.278403 -21.548582 23.438255 22.604275 -50.756615 -6.3690677 24.913641 6.227663 11.721818 18.282373 -37.725933 18.0137 -67.806984 10.799396 -17.360655 10.333856 -49.4897 37.80336 -4.9179645 6.9897137 -61.92047 -22.23227 20.936655 29.07953 45.410397 -4.8726835 -3.2691076 6.4719048 29.48331 12.140479 -10.597513 -8.739395 12.058594 -28.82643 4.6590815 -2.5516584 -28.267704 24.328905 60.33688 17.014881 -6.81856 32.52068 -19.871565 13.913788 55.396564 -27.401052 13.963151 -20.552412 15.470134 -45.852802 -11.25909 -0.86252654 18.070574 8.510555 18.733173 33.855156 48.727997 -24.339478 -25.379574 2.7306633 26.995468 32.24266 44.17327 -9.114313 -9.70936 4.3976336 -17.249012 -9.388414 -36.65278 0.024742544 -3.1528358 7.322636 45.164978 -2.509222 3.689992 5.683625 23.334297 -18.6668 68.993126 -9.16014 32.59208 -18.46776 -9.685018 -50.37027 20.447565 5.6328373 32.26462 29.51043	Ac-Gln-Gln-Glu-Gln-Gln-Phe-Lys-Arg-Glu-Leu-Arg-Asn-Leu-Pro-Gln-Gln-Lys-NH2 is a synthetic 17-mer oligopeptide derived from the Ara h2 protein comprising N(2)-acetyl-L-glutaminyl, L-glutaminyl, L-alpha-glutamyl, L-glutaminyl, L-glutaminyl, L-phenylalanyl, L-lysyl, L-arginyl, L-alpha-glutamyl, L-leucyl, L-arginyl, L-asparaginyl, L-leucyl, L-prolyl, L-glutaminyl, L-glutaminyl and L-lysinamide residues coupled in sequence.
20379047	-0.061235696 4.019491 -1.8521909 -0.21874315 -1.8964287 -1.5170612 -2.7796345 -0.39207226 -1.2417276 0.50141037 2.988201 -2.531772 2.0318725 4.4429674 1.3674883 -0.89609855 2.7611132 1.6647426 -4.4843593 2.3282604 -1.3337858 -1.2834903 0.7763883 -1.6763119 -1.2223698 -1.4686148 -1.8692372 3.4584754 -1.2072848 -4.0469065 -0.8774096 -2.8671381 0.60694146 4.011771 1.2668986 2.1981754 -0.13706115 1.8972323 -0.6378321 -0.5730742 -0.3347535 2.1393108 1.9181828 -4.6655087 -1.2244378 -2.5026028 2.319974 0.010721266 -0.26433712 0.43781924 4.473452 -1.6007397 1.5359161 3.196961 -2.6015577 -0.27315864 -0.94824815 -2.8178651 -2.757184 -0.6100505 0.44638646 -0.10809414 -1.2131395 4.480655 -0.84510654 -0.23433548 -0.011258848 1.6628026 -0.8739889 1.0560665 -2.1607096 0.8626226 -1.7066848 -0.56809115 0.93725616 -1.4691786 -1.6155448 4.462445 3.5609152 5.4747643 2.4160154 -1.8897216 0.8369022 3.6807654 -1.2682413 -1.6035694 1.3399535 -2.4626591 4.717596 -1.2380782 -0.16907518 -1.0896968 -0.3798098 0.54043907 0.20862564 3.8121047 0.600318 0.8041115 -2.6648822 -0.8551984 -1.9250617 -2.6358073 -2.8532975 -0.6007944 2.1382596 1.159693 2.6034193 -4.522457 -1.2082272 2.625177 -0.98880696 -2.8894472 -3.1456227 -1.5033156 3.8871117 0.12533343 2.0837278 -0.43231723 1.0222032 2.1536546 1.0640138 -0.6880637 -4.8227634 -0.44983068 5.9360766 -5.2623835 3.3892295 1.6377141 2.324154 2.6962008 3.2839727 -1.655163 -5.0340014 1.4931294 4.622368 2.2733617 0.037845954 -1.1931577 1.4563991 4.4548407 -1.5705174 -0.11374125 -1.6147783 0.35812944 5.23076 -2.3778236 -2.5750723 2.3215 -1.9990959 1.2416812 3.0794232 -1.0569323 -8.7306795 1.3065171 -0.31591228 -0.6051367 2.5703964 0.8381909 0.9881841 -4.3450375 -0.586385 -0.095367275 -4.1261992 -0.54080087 2.3905654 -1.494307 6.821347 3.080282 -4.9517174 -2.355286 0.2195038 1.7777787 3.0470266 -0.87151474 1.3215797 -2.2179582 2.8986554 1.8238957 -2.5206585 1.1265557 1.6994658 -0.4597674 -3.018994 -1.1996038 2.728804 -1.5018998 -5.4388824 4.676334 0.08481228 0.39854184 3.874693 1.1976739 -0.4754277 -2.0380054 -1.3545961 -0.97036797 4.38049 -0.87185645 0.078918695 0.4116112 0.58981645 -4.6395345 1.537614 3.4201996 1.0545648 1.22456 1.730716 -2.3412526 3.0149257 2.529721 -0.45457265 4.3266006 1.7637521 -1.1133788 3.9890797 -0.5538223 -2.1595578 1.9832716 0.46614942 -0.63783205 3.2564049 -6.124225 -1.905486 -1.4893999 -5.5534005 -1.4748273 2.644547 -1.8941361 1.2358626 -1.7366189 2.5626235 5.455186 1.9879067 -1.7777497 -0.42700598 -0.111127585 -0.22786775 0.429937 0.10875144 -1.64989 0.67097783 -3.0776615 -2.107187 1.0052392 -1.8661923 -3.1124625 2.4115973 0.6650144 -2.4214263 0.5513048 2.419498 2.7616906 1.3112552 -1.2994857 -1.0501994 0.98963356 1.7428648 -2.383972 0.4734617 -3.6471667 -0.9068692 -1.0709741 -5.380095 0.8132729 -2.616452 -1.3963453 -0.32107055 -0.3830412 1.7197213 1.1153417 2.6313121 -2.2342687 -0.08144896 5.367079 4.4038153 -2.6934962 2.2827778 4.3948145 0.34735146 -2.2127488 -5.026445 -4.443712 -4.530439 4.875453 3.6666553 -1.26916 0.6052773 0.88310397 2.5159009 -0.5888647 1.2870576 0.8529452 6.48418 -1.709973 1.8025075 -2.6822245 1.8887126 -1.4698694 0.32462895 3.9406292	3-ethyl-1,3-dihydro-3-methoxy-2H-indol-2-one is an oxindole that is 1,3-dihydro-2H-indol-2-one which is substituted by ethyl and methoxy groups at position 3. It has a role as a bacterial metabolite. It is an ether and a member of oxindoles.
52923631	8.292525 14.313944 5.2322106 -13.698581 5.263176 -12.469467 -8.812232 9.479606 -14.168452 11.175043 21.914597 -15.872205 6.765954 0.5544018 -0.124545865 -10.070417 1.5264311 13.647318 -26.013716 1.8186257 -7.9651546 -7.8432093 0.42885184 -23.116014 -11.292681 15.080048 0.25285062 23.81135 -13.215202 -15.129473 0.62046415 -12.622709 -6.469137 10.76763 22.6057 15.162635 -6.6184487 30.56702 -2.4271648 13.720034 -3.3798862 -19.164837 -5.321362 -7.7036977 -23.412327 3.534604 -0.014805748 4.4339414 -3.2672603 9.261241 20.371225 7.762096 16.429617 10.203732 12.456583 -17.040632 0.70528936 -2.120593 -2.1670284 -9.941786 -1.4095476 -23.69025 2.4745426 27.890898 10.126281 3.8767717 2.0787594 -4.092684 12.397003 -12.279275 2.340727 -2.188824 -12.227588 11.558348 -2.8933039 5.939827 -9.452354 15.966324 6.3825927 7.3416734 -12.317215 -1.2858436 1.8240029 17.615322 3.6881711 -0.8121099 7.187148 6.6850615 27.72866 -15.297615 3.0450869 11.140249 17.146336 -5.386301 -4.4084063 -0.76642853 7.1246195 -0.521089 12.080261 14.302101 12.615325 8.745131 -10.11871 -1.6801298 -23.522655 10.522083 3.0437562 -2.735614 10.823167 22.946089 -12.978969 6.6247606 -23.639774 -6.0110664 4.778034 7.5250626 -10.047176 10.929317 14.470641 19.098732 30.657976 3.6665812 -8.900548 0.4499725 14.218316 -43.900696 22.800003 30.46688 -0.9723531 22.145231 24.655548 -17.340086 -11.004758 9.706226 18.364517 -4.2268796 10.99392 4.7268624 30.287157 5.374524 -12.538072 2.3896725 2.2304513 9.696768 26.324888 -34.73938 -7.252891 27.200373 -20.090118 1.1131202 6.1715336 -0.41756663 -22.15356 4.562403 -10.568211 9.402116 8.049173 24.686852 35.885227 -4.945592 -23.40598 10.906943 -12.155952 -15.64728 21.16032 0.36651152 10.789537 24.057205 -11.558111 16.930023 11.581586 22.086237 -1.7719381 5.7449303 -3.6892636 0.23582846 34.510548 9.468655 -21.671976 -23.018003 2.3319952 5.827777 -11.431537 -2.9303055 16.74928 8.5025425 -8.238267 1.6789229 9.891425 17.222136 7.7342453 30.854942 -2.0445437 -3.6058962 1.4248563 4.780634 6.946722 14.023637 10.185373 5.4774795 -13.074288 -1.077379 7.2075343 4.963894 9.019747 -11.659233 1.9613912 -3.895102 4.281456 2.0296469 -11.60544 -0.5382079 11.656773 -20.280008 0.18036218 -2.4147115 -7.1012855 -5.2380333 22.040195 -7.779357 -8.833792 17.206448 -14.035888 8.631465 -39.270542 4.5740843 -15.307203 -1.8093113 -10.669707 13.437361 8.523712 7.6493983 -8.999459 -14.248529 6.113876 1.9165896 27.459024 -3.4225135 -15.233937 -4.2504687 -2.8554883 -3.373893 7.628588 -7.962911 6.026871 8.088445 1.1474377 -1.7833017 -6.9154115 21.241108 13.694062 2.7368062 -0.5135884 2.1724298 6.0671277 -7.276265 15.740679 -14.324052 -16.571104 -11.696722 8.973286 -12.30957 -3.4299817 -12.311514 15.852579 0.70877105 5.8652477 -12.85132 17.8395 -7.57473 -12.649766 -5.4080873 5.7414727 4.6462927 3.41677 28.840715 -6.2389593 -8.602203 17.22918 -10.120805 -9.717205 1.198665 -10.852616 -1.0421586 18.615177 12.461745 6.693895 -8.900918 13.302138 11.950805 17.967873 6.973236 13.920933 -3.7956088 13.065131 -12.502917 5.036721 4.313752 7.0012217 10.644256	1-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:4 in which the acyl groups specified at positions 1 and 2 are (7Z,10Z,13Z,16Z)-docosatetraenoyl and octadecanoyl respectively. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and an octadecanoic acid.
1777	3.1989079 5.659008 0.7978789 -3.536004 -1.1351291 -2.9962366 -6.700535 1.3009675 -7.8419724 7.0859623 8.652195 -5.581734 5.138543 -0.055187076 -0.079169095 -4.738339 4.6665974 6.000138 -11.024954 1.7391112 0.7080235 0.16948605 0.13834745 -9.5442505 -3.9196043 5.12644 0.3551486 9.866141 -5.7757506 -7.590597 -0.61005825 -4.361549 -3.3361056 5.6535134 10.465083 5.499131 -1.7064602 10.405909 0.4178449 4.7687416 0.7161926 -8.410374 -0.8679622 -1.7998872 -9.282187 1.7192068 -0.52153206 1.6830939 -2.7058375 2.5631018 7.414186 5.0874867 6.508194 7.1040335 0.75196457 -5.213217 0.2680515 -0.13735437 1.1492101 -4.6127257 -0.7005884 -9.748364 -0.77936625 12.6298 3.6597838 1.0179216 1.5208322 -1.6070495 3.8364155 -6.0853996 4.2940917 -1.0933496 -4.380498 2.072808 -2.3582187 2.4499357 -2.0887828 6.869953 4.0908103 3.3590379 -2.6959364 0.35566312 1.6705377 12.338507 0.414447 -1.1441363 -0.51197356 1.0625417 9.951421 -7.4036813 1.6318249 2.6103826 5.957498 -2.3482208 -1.5587118 -0.7113198 -0.281426 -1.0291454 2.5942466 5.1465907 4.0415187 2.4124086 -4.433548 -0.41724217 -8.593099 6.252937 0.62672704 0.90136594 2.6016772 7.998167 -4.2994676 2.3226056 -9.932641 -6.0224032 -1.2501774 2.9404624 -5.846527 6.7316146 4.93005 8.639018 12.021915 -0.20413032 1.9957558 0.12395695 7.407771 -14.888669 8.250076 10.807184 -2.6997237 8.937945 9.127865 -8.567205 -3.196799 1.4234691 6.870152 -3.8545523 3.0768087 1.0429858 10.815106 2.9801126 -3.3564522 0.9812162 4.3893514 3.4947524 7.9304037 -12.789909 -6.0209446 9.409056 -7.2979035 -0.26889738 -0.23279908 -3.2988503 -7.6543045 2.5424533 -1.9957751 2.1107395 -0.13920948 9.165772 12.3610325 -0.88877445 -9.352574 4.6987786 -1.6122197 -4.2243905 7.6285157 0.18854539 3.2137063 9.291227 -2.6519527 5.150298 0.5883995 6.8599315 0.03165008 1.4979159 0.23693773 1.3947791 12.113915 1.7341673 -8.403257 -6.102696 0.5339674 2.2004342 -3.4019237 -0.08541033 7.310021 3.838395 -4.75855 -0.6612674 4.2996526 6.6151185 4.09008 10.199723 -1.0729796 -1.7940491 1.7554468 4.3084774 4.887599 5.328553 7.190647 1.2737142 -1.4818872 1.0378808 2.15444 0.36634865 2.6865454 -5.295595 0.4125393 -4.0280986 2.2989776 -2.4054697 -4.0432525 3.972648 6.9795346 -8.902142 5.209957 -2.6093805 -1.2372226 -4.7982526 7.230627 -3.134183 -3.2260122 8.140344 -5.2862253 3.7540927 -15.002729 4.688139 -6.8252974 -1.379547 -4.643954 5.393404 3.5847785 2.431875 -2.0843246 -4.930264 1.7779714 1.2856148 9.917356 -1.6783601 -7.615045 -4.4969563 -0.9295915 -2.5127585 2.0357423 -1.8233756 -0.4417661 2.7667658 0.623629 -1.0570488 -4.838817 9.569327 7.507391 0.66378194 -0.5004913 2.047885 3.8673208 -4.708573 9.611816 -3.8454456 -7.6169896 -6.5296 4.2432737 -4.417151 -3.7389953 -4.998517 3.1388175 0.76098305 6.3957725 -4.448947 7.7565603 -3.4065814 -4.6924815 -1.960274 1.4750646 5.578757 -0.06575448 10.496389 -1.9928646 2.7768004 5.9208255 -5.3697796 -7.00566 2.7274888 -3.5309246 -0.041264817 6.7137966 7.1902423 1.1015545 -4.537306 6.436385 6.428546 6.034772 2.7241383 6.2996283 -0.9542594 4.5450015 -3.239828 2.9239252 1.7826394 2.7739859 3.2812157	8,11,14-icosatrien-5-ynoic acid is a trienoic fatty acid, that is icosanoic acid containing double bonds at positions 8, 11 and 14 and a triple bond at position 5. It has a role as a mouse metabolite. It is an acetylenic fatty acid, a trienoic fatty acid and a long-chain fatty acid.
10290739	0.14518014 0.054361578 -0.028048951 -0.04318124 -0.077359855 0.074406385 -0.17964458 -0.015164398 -0.06456601 0.08988936 0.13240947 -0.13491763 0.046265688 0.18350782 0.110209145 0.062937625 0.26392376 0.045242447 -0.019870589 0.09646862 0.022737723 0.094231196 -0.0032986996 -0.13990685 0.016075889 -0.007185126 0.00043515966 0.24647851 -0.16751078 0.009914782 0.03661603 -0.002679539 0.031276062 -0.0011897782 0.04133137 -0.11329326 0.047736943 0.13545819 -0.09299199 -0.031726677 -0.084396616 -0.08587812 0.053170018 -0.01475019 0.1332033 -0.06969371 0.10258097 -0.21109247 0.056596123 -0.025520874 0.02378623 -0.085243404 0.08930361 -0.03241759 -0.017856125 0.12333565 -0.15150143 -0.010292325 -0.051292833 0.02107669 -0.06004728 -0.09612327 -0.110609084 0.25094545 0.022467626 -0.13620405 -0.093882345 -0.047833804 0.009955194 0.06333679 0.024945537 0.027308365 -0.15116255 -0.0025949187 -0.067234606 0.04255972 -0.09543463 0.20509106 0.17660157 0.1682032 0.0119058555 0.107037224 0.030461697 0.120860174 -0.015629191 -0.10445535 0.0130004035 -0.048616894 0.21907586 -0.13405792 -0.03871911 0.060665734 -0.035759237 0.024922514 -0.055788163 0.019265238 -0.09974427 0.026030326 -0.021059813 0.07305401 0.12760027 -0.17080466 -0.16376518 0.030314006 0.0036404217 0.05090908 0.045032274 -0.09546339 -0.083374575 0.10178288 0.057375535 0.069455855 -0.066547364 -0.04074375 0.021265058 -0.12897274 0.044093378 0.12875162 0.011743042 0.13079391 -0.05715336 0.012681016 0.048978236 0.06444439 0.07623297 -0.12755571 0.16109411 -0.018146487 -0.038630508 0.05263799 0.11554438 -0.120059244 -0.1641264 0.06511106 0.13126497 0.006137093 -0.014036644 0.038443018 0.008009205 0.08135221 -0.16029689 -0.01454519 -0.055197474 -0.012064873 0.016669108 -0.068928085 -0.00499817 0.039528638 -0.07531923 0.08278026 -0.006797748 -0.021794382 -0.112510905 0.010457031 -0.060388472 0.024173329 0.003854956 0.029859697 0.0006659886 -0.052410975 -0.13569449 0.006404299 -0.112750515 -0.009105704 -0.021478403 -0.083034955 0.10408866 0.13876443 0.1074366 -0.029872812 -0.091235355 0.015560345 0.06799367 0.016952276 -0.037166256 0.03897842 -0.09373749 0.08479635 -0.080946065 0.07528169 0.045888692 0.011430153 -0.01387001 -0.11644478 0.087124236 -0.090096705 -0.117019564 0.11172233 -0.045751367 0.07703893 0.12874874 0.046136465 -0.08181591 0.03396562 0.0004208276 0.04336858 -0.03168181 -0.09373309 0.08838286 0.11714837 0.14859015 -0.14730588 0.044399135 -0.045322783 0.068588816 -0.037395332 -0.022225434 -0.032315586 -0.052054733 0.07960949 0.015302463 0.032211743 0.10595573 0.011443523 0.047923874 0.08047968 0.061697274 0.042118467 -0.09914632 0.04042988 0.12518789 -0.09526548 -0.055266425 -0.09727519 -0.16937213 -0.05762117 0.05056512 -0.2182035 0.079198 0.005623851 0.16337529 0.05841073 0.07790474 -0.0678027 0.013431527 0.07537932 -0.016446782 0.10805683 -0.0625175 0.037928674 0.060071137 -0.2248777 -0.048265208 -0.06313166 -0.054036256 0.059951544 0.019444073 0.10840002 -0.08183481 -0.04821406 -0.032288436 0.17808664 0.17530322 0.0050905147 -0.10703152 -0.013739745 0.10578573 -0.15428564 0.0802342 -0.07115737 -0.04308658 -0.06081349 -0.02977008 -0.1418958 -0.1488114 0.041759748 -0.030736914 0.013006165 0.072289966 0.12334774 -0.055384595 -0.21077254 -0.0029216867 0.22884353 0.1285165 -0.22463967 -0.0071830945 0.082940355 -0.140244 -0.15177418 -0.3264849 -0.033753715 -0.2552701 0.005903486 0.007223392 -0.099217735 0.04915523 -0.0051012244 0.09216382 0.00059721456 0.012807442 -0.009573961 0.1143389 0.023589296 0.024340156 -0.054109138 0.06398372 0.065472156 0.061809633 0.022787394	Bromine-79 atom is the stable isotope of bromine with relative atomic mass 78.918338, 50.69 atom percent natural abundance and nuclear spin 3/2.
44252734	-2.1635554 9.2074175 -5.5621347 -6.5712695 5.911206 -7.2142386 -15.255975 5.1165347 -5.213815 2.0952868 13.254652 -8.837829 -2.1632504 12.734938 6.27887 -4.2745056 4.7742114 0.98804 -13.902107 9.832403 -11.202515 -2.2423217 -4.022535 -9.176851 -2.3626616 -2.1973853 0.507917 11.956282 -4.0827646 -4.8706517 1.662037 -1.0591338 4.76065 10.102922 1.792477 8.212705 4.708518 6.894438 0.47028968 -5.3958154 -5.026271 1.1609145 2.9784606 -2.4441152 -2.940655 -5.9995527 13.116772 -10.825979 -1.131795 6.87227 8.679725 1.3201067 9.391249 3.7585323 -2.4819927 2.264347 -4.0332694 -0.6558589 -10.372991 -3.404807 4.8209534 0.5975647 -0.25169003 4.453525 -3.661313 2.1201756 0.6133163 2.7228558 -0.4400708 3.2067237 1.0999256 -0.45567355 -3.8454409 0.09308179 -4.6593738 1.2824157 -5.4375887 13.422795 13.181775 13.249685 -0.5602027 -6.8495555 1.1112369 4.872521 -0.70307684 -5.0155187 -2.956913 -2.4944372 15.694075 -4.2945476 -5.673717 -9.059376 -2.891415 2.7110665 -0.7247799 4.268797 -0.21384512 -1.7830653 -8.188029 4.976096 -3.209349 -6.240449 -10.195658 -2.6237211 4.9405537 1.8907102 -0.53486365 -7.4000854 1.2883447 6.4036827 -11.091412 -4.29917 -4.6492286 -4.2206893 10.979545 -7.7694955 2.8889472 6.3706937 1.1224008 11.8277235 6.4530444 -4.61193 -8.832885 -2.7157426 14.156316 -9.595029 16.138136 4.9261317 -2.12931 4.926088 6.5435348 -0.9690809 -13.379782 10.926203 10.537286 3.4388514 -0.75669897 -8.604407 4.1018696 9.855423 -2.290664 -4.011151 1.1261785 5.381 10.646786 -8.339223 -7.4792976 8.599474 -11.595905 -0.6416596 12.426006 -5.825185 -8.761798 1.79734 -2.1530278 -2.1665592 5.0019603 -1.426289 3.288303 -9.24649 -2.852804 -4.011065 -14.404424 -1.9859445 7.4100122 -8.432282 14.397514 7.206441 -5.9724584 -6.3031063 -0.8348555 -4.6659756 12.041286 -4.8605566 5.607306 -4.484713 3.8063776 1.1884075 -7.3074217 0.3261017 8.700871 3.0747266 -2.6330793 -0.051529378 7.9277177 3.0940795 -6.290215 5.2828865 -1.4562562 1.0025501 13.992049 -4.4052815 0.7494798 -1.9043789 -6.229741 -4.633157 1.4315773 -4.2710476 1.343044 -1.8578956 4.95557 -12.1218815 4.8592563 6.464917 0.21387139 7.5494933 -0.31463742 -1.2889935 8.734218 7.0364337 -4.67906 9.810664 3.2936697 6.183048 8.001034 3.1281822 -0.91412747 0.31940937 -9.26287 -1.1121062 6.547631 -15.120291 -13.085086 -5.9580617 -6.9150977 -1.5633403 10.671818 -8.086631 4.3245497 -3.2129002 -4.1618285 11.937575 3.5726433 -3.9063425 -0.65631187 4.43711 -1.1588846 3.1992764 0.3721193 1.6426373 3.0437105 -10.669424 -7.380568 -0.58919656 -3.1775928 -0.81524044 9.665645 -0.4884593 -9.213396 1.95692 3.9743526 8.202044 15.263002 -1.9138236 -11.947572 -0.4352582 6.995753 -6.865357 1.7555889 -10.31124 -2.1959844 -3.6870692 -6.803711 9.020246 -9.064281 -2.9824078 -5.652027 4.479265 2.9686275 9.6251745 3.2172365 -3.7866426 3.9228897 10.365053 19.370102 -12.158741 3.6498399 4.9757133 -0.20797117 -0.106891245 -14.233677 -9.128252 -6.52125 12.604137 9.572211 -4.913716 6.2271843 -3.3070927 5.6958303 -5.791758 5.4392657 -1.6731805 10.584625 -7.2139354 3.1902769 -8.262582 -0.30476916 4.8090396 -1.8218448 4.5829144	CZC-25146 is a member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(morpholin-4-yl)phenyl and 2-(methanesulfonylamino)phenyl substituents. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an aminopyrimidine, a member of morpholines, an aromatic ether, an organochlorine compound, a sulfonamide and a secondary amino compound.
6915944	-1.0164865 4.8955207 -8.392197 -1.634631 -2.4153502 -7.140981 -5.287022 0.74736583 -3.3157747 6.7950273 1.0146866 -6.6506863 2.082236 4.4130707 -0.45470503 -1.8849108 4.5203543 -0.98563385 -7.766612 6.7183557 -2.3370323 -5.0122724 -6.0220723 -6.4883356 -3.8210046 -0.48206428 1.1252874 4.452073 -4.576885 -6.104502 -0.9317567 0.6834036 2.2513516 8.591655 4.775733 4.7533994 -2.8609202 0.44311345 -0.56604147 3.1036532 -2.7229102 3.4362564 1.1261766 4.487372 -4.408325 -2.1032455 7.0028954 -5.7721605 -3.623734 -1.21588 6.942575 1.1003895 5.740284 4.5166197 2.8033361 1.8484783 -1.6148788 -0.5774939 -1.3138032 -3.6991773 2.8060997 -6.4118247 0.38343614 7.3471293 -6.3964148 3.7544103 2.1974213 3.3812933 -2.6010108 2.7254894 4.4619393 6.1681175 -11.13141 -5.388698 -4.5635204 -4.743557 -12.7157755 3.4443011 8.371937 8.404972 -2.2474306 -6.892862 -0.056695625 7.1918097 0.723013 1.1524521 2.1184206 4.12361 10.547985 -4.026213 -8.950712 -1.5684907 -1.2323661 8.208 -5.863659 2.8573596 3.3001273 -3.9354615 -2.5973163 1.4405743 5.88267 -8.4328985 -9.658504 -3.3976774 5.021654 -2.8071504 -1.3644377 -2.1975281 -2.2289746 6.595687 -1.8992665 -2.038581 -11.0657835 -3.6303189 3.5578778 -3.28578 3.934477 1.4901252 1.8101754 6.912428 3.787659 -6.8984365 -4.301101 -1.0444611 7.59321 -5.7986984 13.552164 3.9145012 -0.8972402 6.5931416 5.092845 1.0690743 -11.199827 7.6999187 11.008242 -3.7386823 1.2529204 -1.6750003 7.93481 5.3799706 -3.822867 -2.0464687 0.17457917 4.0421395 11.240151 -5.038693 -4.190616 10.102504 -9.609577 1.0029585 4.4088793 -2.7856026 -8.019782 2.0197523 1.4433738 -4.1264586 7.0431166 4.6706805 5.0157137 -8.6062155 -5.4652705 -0.17876433 -11.693587 -0.49046776 1.5155072 -7.1141615 14.715662 5.9462767 -0.83118755 -4.353695 -2.7325473 -1.5691068 11.2501135 -0.047758646 1.3987902 -2.8678198 8.171421 7.52448 -1.2809545 2.2072177 3.6176784 -1.0786628 -1.9862361 -5.946713 5.0029335 -4.2432942 -5.032659 1.8017318 1.6403944 -1.7136604 15.225342 -0.613795 4.9324975 -1.3741525 -5.623678 0.96548706 3.372111 -0.66209555 1.1358746 -2.3863976 -1.7678164 -10.287356 3.6809509 5.592476 -0.57888234 0.0551385 3.2443545 -5.473638 6.4827027 1.358117 4.744575 4.135482 5.5487094 5.8975515 6.01758 6.7642174 -2.6844714 0.2138924 0.08974175 -2.1129134 3.9695997 -5.148792 -4.4947186 -0.82673305 -12.526389 -0.831814 3.5670204 -3.671848 -4.9978776 -1.1695421 1.8463422 3.404945 -0.067512706 -3.7538612 -0.24977271 2.3653173 -0.7514604 -2.415624 1.0219479 -1.7022288 3.1504123 -7.616911 -1.211524 -2.369365 -0.73063713 -2.5328372 4.2754045 -0.45774412 -0.98078275 2.6292317 7.325382 7.234481 -1.3361989 1.156021 -3.0312932 4.541692 6.053998 -5.0260477 1.8903885 -6.1714125 -1.5086731 -5.9079633 -8.467247 -2.103817 -5.247632 -1.1989547 2.1482513 7.3991632 4.2011623 4.101586 -3.2104003 1.7687582 4.581603 7.383258 4.6652703 -5.53474 1.5247959 2.03933 -4.2953625 -2.7157564 -7.3004436 -1.9441587 -2.3697207 2.6197734 2.5706074 -4.515374 2.5693994 1.9053011 1.1195505 -1.6582699 5.3034954 -5.1379642 5.89306 -0.69173086 1.0780361 -9.471782 1.1041543 5.194186 2.2734647 2.9781394	Cefdinir is a cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups. It has a role as an antibacterial drug. It is a cephalosporin and a ketoxime.
5283563	4.17632 8.782455 4.2439513 -13.540784 1.7950163 -8.560377 -6.2131267 8.224154 -11.030784 6.8776474 11.712614 -12.325362 2.9166074 -4.05542 -1.498516 -6.53783 -0.30850172 9.321758 -17.006226 -0.11968983 -8.462845 -6.4357786 0.0404931 -20.652115 -5.041459 12.42243 2.7675514 14.486292 -9.385563 -9.59834 2.7462878 -9.157438 -2.4725826 9.790224 13.929976 10.776071 -7.25764 20.990568 -3.9823108 11.377211 -2.00336 -16.01645 -1.2657927 -3.1615758 -15.855865 1.0775628 -3.9452584 6.088515 -2.3781552 11.150619 11.622211 7.2691793 10.879889 8.85709 7.156985 -11.677368 2.4179685 0.12747943 1.2411838 -6.9218497 -2.1296453 -17.511633 2.935273 20.458645 9.18735 1.2878046 0.46701658 -2.3492384 5.2761087 -5.730492 0.5298029 -2.5669906 -7.980317 7.980467 -4.114768 2.1887872 -3.0053253 10.138652 3.1288755 2.5612755 -11.842179 -1.9093447 1.9219605 13.428554 3.6099865 -1.278407 4.31872 3.9665854 20.569553 -10.192814 4.696321 9.1823015 9.717481 -2.6125426 1.1794485 -0.6941674 1.0615828 1.3977801 7.1508203 11.682147 8.8000965 7.0875993 -8.758871 -1.8079263 -12.398906 8.071423 0.9474557 4.216288 6.665156 13.942979 -9.354065 7.096851 -14.677328 -4.5171676 1.769271 -1.7964847 -6.2343736 8.602608 10.330405 16.709784 19.897442 6.11325 -7.883254 0.35563383 8.871316 -25.684353 12.535152 19.568491 -0.6861491 11.615174 18.717455 -10.5901165 -6.698155 6.932997 12.113744 -6.3130274 6.2887263 3.0033925 22.537603 0.12628464 -10.059478 2.001087 3.21863 9.053208 17.805557 -25.814045 -8.267319 17.568575 -14.9852705 1.0320066 3.559734 -1.3303101 -12.74026 5.922737 -7.9392605 4.6196103 7.689452 16.758926 24.668688 -2.6473 -17.155937 5.053711 -8.223398 -12.322642 13.588024 2.4637275 9.26043 14.681273 -7.5935497 11.986946 5.344718 15.663246 -2.35053 1.4427722 -4.813566 -0.29889846 23.221102 9.674455 -20.04962 -21.026407 1.2868369 2.9259381 -8.634021 3.1996174 12.513187 7.79248 -3.4008358 -0.412566 9.112186 14.809692 4.134849 21.02833 -4.3838854 -2.383283 0.7999375 3.9401822 3.4566066 10.544892 9.425295 2.6659572 -7.7288976 -0.8438379 5.694452 4.7176523 3.698347 -12.070327 0.6621625 -1.136659 1.8369346 -0.15228975 -6.2903643 -0.106401086 9.225553 -15.426101 1.0912285 -1.4825163 -9.441812 -4.4617367 13.624311 -6.779795 -5.5541277 11.727316 -7.9300413 8.37338 -28.949629 4.7218766 -9.782003 0.35634536 -10.624405 12.828581 0.9533699 2.3452568 -7.8819685 -7.4694395 2.628024 -0.73139983 17.109386 -0.14867304 -9.240769 -1.0157846 -2.2777884 -5.481987 5.9339967 -4.8978 6.3622766 7.439961 1.7500055 -4.518359 -7.5410748 15.400997 11.17409 -0.599238 -1.2814919 4.762417 3.9183397 -7.7831388 12.298296 -10.479471 -11.916681 -7.2499413 3.953269 -9.666557 -2.902159 -6.752022 8.740263 0.79022896 4.1372914 -8.745348 13.973944 -6.058459 -8.210073 -6.630099 0.34057143 3.5119061 1.3761101 19.776922 -5.923922 -4.386683 12.522263 -6.970223 -9.572603 1.944961 -4.48886 -1.4101682 15.824462 8.233812 1.4902506 -2.0087237 12.181082 11.09171 13.241189 3.767702 10.503038 -1.9585825 5.696818 -10.464647 7.707398 0.63344514 6.249688 6.8727517	N-oleoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as oleoyl. It has a role as a mouse metabolite. It derives from an oleic acid.
64949	-0.9620379 6.5346227 -4.2750006 -5.107877 5.1687126 -8.178149 -10.174146 5.819162 -8.261459 6.171736 6.742817 -9.95706 -0.58972645 1.6607409 3.8050685 -4.504793 0.35672027 1.3767303 -12.609434 3.1339314 -4.9204297 -0.6634603 -1.7726295 -9.416342 1.2842677 2.4782307 -0.5867268 9.22381 -4.711457 -7.4195375 -0.6730894 -1.0127348 2.145243 4.6153493 0.6675919 2.8725574 0.44445962 5.720411 -0.7383107 0.34320915 -5.4338927 3.385017 -1.146451 -4.430388 -4.474532 -3.513109 5.5093846 -3.8237226 -3.5037463 5.063211 7.1514974 0.60735863 3.8695514 0.7645694 -0.96722144 -3.0606375 -4.248836 -7.60131 -4.6412764 -2.008212 1.7277024 -0.47227156 -0.39776847 -0.598171 -1.3582757 2.1581943 0.9106169 -2.081982 -1.2612268 4.3403797 2.2968142 3.4331064 -4.5976405 3.4788532 -4.260951 -1.3727562 -5.3128386 3.308311 4.942994 8.740193 0.72407484 -5.3727818 -2.826384 0.30258143 -0.62525743 -2.2247963 1.2171626 0.8257372 7.5798035 -0.191012 -2.3072197 -5.166244 0.11609627 1.7684585 2.1099195 -1.3862247 0.17984459 -5.63134 -4.6814804 1.8133037 -1.73035 -0.23634478 -5.213462 -2.0346372 3.8416646 1.4215214 2.623261 -5.853669 0.6572293 6.8272305 -3.2305667 -3.0347729 -7.281061 0.0586821 8.994104 -3.2781432 7.9585767 2.975683 -2.1793566 7.431479 2.7837718 -4.2477884 -4.218527 0.23218215 5.2951164 -8.826203 8.061129 8.386631 1.2872039 3.5775442 10.030779 -2.6373706 -5.8561673 5.904086 4.190445 2.2856398 -4.8293066 -2.5533423 2.8176785 3.8166084 -3.318976 -1.6489172 1.9295138 3.1956651 10.567754 -8.276127 -1.9167669 5.3749056 -8.373894 3.499557 10.068413 -2.2900357 -5.407367 0.44599342 -2.4919271 1.223887 5.836953 1.8914402 4.4232864 -7.135044 -3.3003907 -3.9382908 -2.8903043 -3.4753394 9.82211 -4.3537307 9.981273 6.245206 -5.2472525 -2.4256883 0.106134735 -0.9901459 5.924201 -1.6296208 3.9148464 -4.148143 5.223282 -0.092997134 -8.22651 -4.942872 8.483373 -0.3405317 -5.8593206 -3.600515 4.9109883 2.1989982 -6.1730833 1.2190638 -0.92458975 2.2810323 9.641742 -0.653307 -2.18671 0.31852204 -8.25508 -1.7195014 3.38531 2.4694748 1.2552443 0.27013436 -2.443788 -10.854668 -0.12127025 3.8280096 1.553635 -0.39956698 -0.10715129 -0.53761005 4.531057 3.0543482 -5.0343513 7.1750946 3.9192624 -1.2950213 6.6687474 4.067032 -3.8444579 4.4230595 -0.03346329 -2.5636399 4.5255003 -8.568599 -9.245747 -3.6102529 -10.568191 2.7766204 3.5148568 -3.3946805 0.26599413 0.22799538 -0.11473024 8.974075 -3.0459616 -3.2518969 -3.0213776 2.8658729 1.8430011 0.3445555 0.6923303 -1.9141974 4.19255 -2.278081 -2.031494 -0.22603118 -2.8292859 -3.2929752 6.191813 0.3966036 -3.0663612 5.9440517 4.4954348 4.772067 5.9764433 2.136664 -5.162359 3.3187902 2.945669 -7.5804744 0.25331625 -7.931179 -0.3917824 -4.5815134 -4.39685 0.76884156 -1.7692144 -0.5104565 -2.1032884 3.7757418 1.0900009 2.6903298 -2.331171 -2.2212694 2.697424 4.9489074 10.572918 -2.366315 1.4446613 1.9864104 0.24783978 0.98432386 -3.8995154 -9.69737 -4.327481 1.8659424 4.204826 -3.353382 4.4886312 -1.3933022 4.882965 -1.1953355 2.557473 1.2804219 5.833278 -2.5971668 3.6161418 -5.599695 2.554387 2.6040487 4.0623746 7.302983	Propamidine is a polyether that is the bis(4-guanidinophenyl) ether of propane-1,3-diol. Used (as its isethionate salt) for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis. It has a role as an antimicrobial agent and an antiseptic drug. It is a member of guanidines, an aromatic ether and a polyether. It derives from a propane-1,3-diol. It is a conjugate base of a propamidine(2+).
225755	3.7416103 6.6106453 -3.004678 -1.3009669 -7.044005 -6.958417 -4.4193215 -1.4565161 2.3389323 9.044427 8.557323 -5.841725 -1.3817545 11.087086 2.8399477 1.4491012 11.735575 -2.3886814 -10.909906 6.8004956 -5.611635 -10.902024 -9.390447 0.6218877 -8.431086 1.4108355 -0.2503996 13.834704 0.3173241 -6.4771533 -0.6257471 0.13012634 -0.47758296 5.8961387 10.515001 1.6571361 -1.3532565 4.9053655 -3.572411 1.3746536 -6.4524436 3.5352383 10.985039 -2.327178 -0.5866771 -1.4403945 2.8486662 -2.9675016 -4.846977 4.111138 6.494922 -5.3541546 4.291297 -0.69934994 3.2427227 8.263566 -1.8161553 6.2734623 -1.9075519 0.46422058 6.295893 -4.182964 -4.492548 9.791246 -4.7507515 -1.1436967 3.5642476 5.2541156 2.2753456 -4.531965 -3.3307507 2.5177283 -5.7289367 -0.30605328 6.1550674 -4.782963 -2.7632875 9.522869 4.97906 5.7552958 -3.357441 -4.1233478 -0.7322683 7.897829 2.1679358 -7.2108974 3.3238008 -3.735035 12.171511 -4.8394866 4.4742627 -1.3073648 -3.32161 2.7036064 -4.1307106 6.603286 0.101567134 -0.12432985 -5.246553 -3.2276733 0.9790698 -10.043876 -9.280657 -1.1245246 6.3532157 3.0754025 -6.646474 -8.644612 -5.1929545 8.227246 -9.6156435 2.224975 3.8530052 -0.82727677 8.006674 -4.389674 -1.4616246 -0.7700712 4.6382623 6.851335 1.554654 3.0378895 -4.9959965 -3.647654 8.464559 -11.0885105 9.3913765 5.4325833 -4.674008 9.156132 3.4296308 2.2941818 -11.091967 2.2261662 9.730117 4.1047435 6.07621 2.195847 9.649921 8.194094 -5.0012636 0.65599865 -0.0937607 5.5852537 1.0110216 -5.5537877 -7.4236884 5.0103426 -3.1308281 -0.8152744 -3.1800573 -2.1166728 -7.8870616 1.029158 4.283859 -0.8612217 6.6306195 3.2851877 5.481701 -3.9709527 -5.573994 3.582961 -7.169711 -2.846543 -9.99935 -3.2284987 9.365411 1.9520656 -7.4837403 -3.1444652 -0.042489946 4.028334 2.0848823 0.7375953 -1.9328392 -2.7573485 1.3313278 7.5478888 -1.5144491 3.7599087 -2.8940065 4.888228 -10.542429 -0.6709108 4.99521 -0.30743563 -5.3233023 2.2014983 0.9123893 0.94737816 8.821504 6.3426223 7.5604753 -6.441754 2.5694904 2.7358408 9.818039 -0.50994015 1.322151 2.2079558 2.2273505 -0.5888701 5.8159866 7.0385966 6.1215043 6.3839216 4.2777543 -1.0302105 2.9118724 6.755875 0.46162125 0.29693943 -3.6571457 -6.07211 4.9594965 0.6148863 0.45230106 -4.1765313 -0.5357493 3.0337281 4.744473 -4.502453 -3.8757074 1.5248008 -0.69600713 -6.485792 -0.9328238 1.1747692 0.7142836 3.3083162 0.5542105 0.012210848 4.7655044 -2.5435612 1.5641357 3.5278425 2.4392107 -0.7725675 -2.0427077 -9.235871 -5.5178547 -1.5277419 -5.3306613 3.2571626 -5.9549847 -3.7372549 -0.22718209 5.764875 -2.4678502 -4.295307 3.4141643 0.73513585 -2.238987 2.7590294 -0.49840507 5.9767795 4.831775 -2.0777817 3.0831597 1.815997 -7.2294374 0.5027544 -4.7451305 0.40679875 -6.3984547 -5.001116 2.9681225 -2.2435462 4.766295 -2.343941 -0.98618805 0.02657181 -3.9190395 8.487575 7.062662 -1.4319592 -1.9248182 -0.34140596 -2.4711428 -7.2994905 -10.759874 -4.206609 -0.9097308 2.0241501 0.5941537 -7.5028176 -10.089129 -0.009853117 8.344344 4.266393 1.7255361 -3.4256809 11.997046 1.6192129 -3.292702 -8.551601 2.9713054 -2.6237183 2.2197506 4.783662	21-dehydrocortisol is a C21-steroid that is cortisol in which the 21-hydroxy group has been oxidised to the corresponding aldehyde. It is a 21-oxo steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a C21-steroid, a steroid aldehyde and a tertiary alpha-hydroxy ketone. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.
10387631	-1.1398404 3.755823 -4.4166393 -5.445292 -2.2903337 -8.909354 -5.068902 3.186992 -1.4125501 4.527382 9.51079 -8.740924 4.234648 12.87355 8.18453 -2.0417151 8.224943 0.7524314 -15.641279 1.2222388 -1.6039562 -9.2198 -1.7368549 -9.595754 0.29652572 -1.4826624 2.5435417 16.13197 -3.985479 -2.9135013 -0.8089176 -1.5894446 5.86582 4.7141337 4.704145 4.531256 1.2975023 3.2071712 0.02648355 -4.234471 1.2669936 0.08561644 0.8879726 -9.895562 -0.7315738 -2.6216857 7.6523767 -4.141122 2.1042063 9.17465 7.921895 -2.0210102 7.109682 7.9584184 0.50232905 3.2086852 -9.175178 -4.57049 -3.3869195 -3.8118265 -0.46878764 -4.151789 -2.8282804 6.70038 -3.442029 -1.0560032 3.4012208 2.3761556 0.95902014 4.6970263 6.24299 0.46885854 -4.7973237 1.2986512 -1.9960957 -5.0725417 -10.084292 10.975808 10.318891 3.9105442 -1.3976295 -4.3236923 -1.8291306 1.425154 1.8023493 -2.4160254 -0.64125395 -6.0959783 11.259843 -4.227488 -1.1702381 -4.092706 2.6204178 0.76199764 0.87191254 2.229884 3.6154382 1.5309181 -4.095918 -1.5567226 2.6898837 -9.949615 -12.191335 -4.033739 4.5119953 4.319673 -2.3657634 -3.7690492 3.7670603 -1.0980192 -5.3463087 -1.4748191 -6.3063 -2.30493 5.991631 -7.8065147 -0.5200116 -1.0256602 5.2211995 12.890379 7.3707824 1.5040057 -0.5860354 -1.0539448 9.246211 -12.857566 8.613881 7.867872 -5.534806 6.3702836 4.523024 0.61036944 -12.835632 1.8269951 15.449182 5.522446 -1.6276112 -0.5572477 11.669843 12.585557 -7.0000105 -2.193816 -2.1681802 8.620401 10.342374 -15.916107 -3.4370532 0.35017726 -12.803995 2.441415 4.9027967 -3.2471232 -21.01053 6.063266 -1.0360163 0.5774157 9.026394 5.571027 4.356241 -10.621483 -9.381162 3.2958076 -1.6653446 -7.6670766 6.8162503 -3.1726553 11.35343 8.786841 -5.341163 -5.786691 -0.6127695 6.7317624 5.965862 -0.38083565 -2.4478347 -2.889738 7.8001585 5.7372637 -5.6450295 3.1550589 4.094792 -2.3209584 -13.418305 -4.5254374 7.2349916 -2.081921 -7.2434263 2.4549334 0.20479526 3.0449452 3.8234024 4.9872937 3.3098383 -0.29752114 -6.213789 1.1065677 8.250526 -3.2065647 0.11777316 1.4867117 2.9755318 -9.181764 4.955426 5.8633776 -1.236954 -1.5491798 -0.0063413084 -4.7967644 5.722378 1.0396519 -3.5991745 7.641964 0.6524975 -6.70693 5.489962 0.47063994 1.7058067 1.662565 1.602627 -3.8449247 2.931922 -4.012118 -7.6092844 1.9639511 -10.40887 -0.01932215 3.4270349 -1.6171899 1.0412463 -3.1281333 5.787879 7.4711814 2.2185795 -4.0453157 -2.1278396 0.6112974 -1.6093483 -1.7647331 -2.0337574 -8.208162 -0.5223816 -4.8141146 -6.1830297 -1.8778396 0.7735266 -0.060167104 2.4786966 0.080829665 -2.7528787 3.5574367 3.2715201 7.53753 1.4332606 2.803549 -2.7120275 -2.8082824 5.69283 -9.389233 -0.7676593 -5.1083293 -1.596215 -10.520716 -7.6050863 3.0678625 -8.797975 3.935414 2.6876414 3.3502393 3.428122 4.038783 1.8158948 -4.1566243 1.9255757 13.254456 7.363807 -0.036429524 4.170603 6.772378 3.6268582 -1.0685164 -16.285683 -1.3892739 -8.1596155 5.387064 8.823879 -7.404513 1.2631266 -0.8653022 13.696951 5.275983 3.6207604 2.1919665 10.064364 0.8996211 0.683876 -8.144665 5.270309 -2.516831 3.8023458 4.883083	Nymphaeol B is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4' and a geranyl group at position 2'. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.
46173506	8.827348 19.81059 7.318797 -9.775424 7.329136 -25.055628 -4.6003685 18.148922 3.608691 14.23221 18.374992 -16.15559 -1.2614834 5.007478 4.5280886 -12.390634 4.643427 0.84193695 -32.688362 11.153233 -22.869781 -20.389326 -18.085922 -20.685476 -16.656855 10.377876 4.740826 19.23904 -10.173805 -17.444038 -1.5237545 -5.0586586 2.1879637 17.042782 19.670494 10.251871 2.1931527 24.021406 -0.7438721 8.975995 -15.008299 -3.4270813 -3.347165 -8.714583 -20.472597 1.5380822 7.395126 0.30334646 -4.4768505 9.396261 24.695227 0.06980904 15.369542 12.603611 19.967522 -7.6014013 3.9264553 -3.337935 -8.71398 -12.149659 5.0588484 -15.279999 9.127371 16.384182 -0.9997303 -0.47054183 7.431941 1.2085263 6.733232 1.4946296 0.88374126 6.914653 -20.92943 8.968627 -2.7849984 1.8582718 -19.314642 8.3889 6.497157 6.3764763 -10.609373 -12.669376 -1.773013 9.701986 3.8395507 -2.7419007 13.082266 9.984404 18.926968 -10.174053 -3.3144672 2.468147 8.104315 3.453146 -7.8463836 0.3448306 16.099237 -2.489008 7.1970525 5.7099156 11.322864 9.747635 -12.2249975 -2.0264175 -6.763298 -1.7542187 1.302051 -2.78494 9.116 24.875582 -19.644007 -2.908163 -15.155175 -2.5089214 15.804005 0.47698843 -2.4096751 1.4282798 15.397381 15.790326 23.265268 -2.2625194 -26.918379 -1.8636771 12.603061 -27.85916 30.740278 19.124784 -0.9129926 22.575533 16.905365 -2.8658314 -18.93967 20.335297 26.595804 1.5767343 9.59689 0.65867543 31.261475 15.265261 -2.5810533 -5.7314954 3.3228238 18.52861 30.017765 -27.369825 -5.9230947 29.362188 -23.692286 3.652025 15.745822 2.0592325 -24.241589 1.7772912 -7.437906 6.1313095 20.025148 23.220346 27.25261 -10.995914 -17.564425 3.6642249 -21.908545 -13.754153 11.860984 -12.314138 28.173128 15.01721 -20.633896 1.8966979 8.502205 15.437821 10.929062 -6.3646398 0.65175045 -7.0080056 28.248177 12.111467 -3.3276243 -11.116247 3.1405947 -0.22074647 -9.364599 -2.563168 14.318681 2.1303515 -4.784995 -2.2949657 4.821546 3.0565565 15.557634 17.407242 1.4706848 -3.0002482 -8.699021 4.3939614 3.4138381 -0.4326348 -1.3363404 -1.6876689 -13.059245 -11.655869 12.285904 18.786396 2.8618505 0.9415661 3.3290305 -2.0290692 13.008849 14.0912075 0.5269165 1.9783573 2.333442 -0.1318908 -0.14037433 10.333931 -7.533468 5.26348 15.890079 -1.1562382 -3.5255094 -4.4864388 -11.549404 9.122589 -22.811829 -9.137229 -5.2978115 0.35931474 -2.0732093 -0.024497412 -1.24875 13.616076 -8.395908 -8.976251 2.1968086 2.26998 22.438566 -4.9738197 -3.709764 -3.848377 7.9260316 -0.8255688 -0.6083251 -7.6701994 13.818717 -0.7792981 4.566605 -6.473224 -4.98092 1.3426524 16.512657 7.541328 4.8879957 -0.0026556402 -2.4744282 7.0171094 7.4670777 -21.011076 -6.9254766 -6.817218 0.15254575 -11.201124 -2.6253748 -5.2607274 9.189496 -3.6735704 5.312578 1.2197086 12.461281 -7.870027 -2.1430564 5.0998974 16.202671 1.4755332 21.951956 8.170248 -2.5030406 -14.784854 2.3939044 2.1655917 0.21971563 -7.019295 -9.677775 -0.90946096 16.134789 -6.9636965 1.1278698 -8.463492 10.031073 -3.5833237 20.843344 1.7485218 16.34954 -6.4874706 5.63886 -19.736973 -0.5019811 8.880204 7.739729 10.356017	3-oxolauroyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxolauroyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-oxolauroyl-CoA.
46878407	4.371886 12.400857 0.4068208 -0.105981246 1.4123056 -17.03414 0.90654254 7.5815406 11.96658 3.8964672 6.280155 -7.815334 -6.1496615 14.322048 3.2558146 -3.0522316 5.5183263 -2.109901 -24.07739 11.649598 -10.478468 -14.9961405 -12.009785 -4.256846 -10.278518 2.012892 -0.8608042 9.888462 -1.691389 -9.152429 0.074428305 -1.218464 2.9621487 9.460827 17.219095 2.2830164 0.37045032 9.476593 -3.4485319 -2.7282856 -8.418703 4.0308647 -0.10796362 -5.1040297 -6.576877 1.5739762 3.9137294 1.6623416 0.930784 7.8523617 12.904534 -6.3185954 8.800489 3.8765671 12.184425 -4.595155 -4.1568513 -0.8617753 -9.389217 -2.2921185 3.593101 -3.5965843 2.3913536 7.222681 -5.058138 0.13750824 2.7720056 5.7842965 3.9635568 -5.9173207 1.8002056 4.848489 -12.50797 3.5410256 -0.07660808 -3.3299487 -16.572607 9.751149 4.262931 5.4704275 -7.126032 -9.558814 0.0883185 3.3911111 -1.231265 -2.903784 12.327763 3.6375325 8.579666 -6.0510583 -2.6888704 1.3494842 1.9571891 1.0902692 -7.7847466 1.2089024 9.958609 -0.054803997 3.611316 -3.3936868 6.138909 0.09666687 -13.598318 -1.3784176 8.241442 0.2029045 1.8709439 -4.8423805 1.9214793 9.56433 -10.333245 -0.49386427 0.71650296 -0.27997267 16.051748 -4.5528374 -0.789345 -1.0703528 11.384499 6.01549 12.42341 0.43312544 -18.092722 -3.1996875 8.319531 -19.066198 18.69267 8.414557 -5.0666747 10.939581 4.781402 3.0892181 -15.678714 13.713704 21.620125 3.2516463 12.805398 -0.10295689 13.868256 15.904779 -0.84732056 -3.3655987 -0.1519399 6.454909 20.847168 -5.356416 -3.33776 19.513145 -12.8258915 0.9834535 10.522134 5.4823694 -18.984991 -1.979498 -1.1387612 4.329906 16.375927 11.23681 12.511658 -6.710047 -11.98954 1.8776723 -16.600428 -1.5443966 4.8584557 -8.691825 22.601439 7.955676 -13.706742 -2.1398156 7.9227667 9.536498 8.450011 -5.067503 -1.9842598 -3.3768265 14.232423 9.425441 6.240489 2.7949333 -6.2289 3.2751281 -6.7128744 -1.7993466 2.9197185 -5.6625037 0.53676456 -4.005238 2.465559 -2.3894038 7.4925594 8.452005 1.7469306 1.4165707 -5.0375595 5.807467 1.2805338 -3.7545812 -3.4484887 2.457118 -4.1361156 -5.6747117 6.5340214 12.301427 7.6013107 4.606095 -0.2483016 -3.1691473 4.8372145 9.764599 3.8189392 -0.4619647 -6.2594385 2.4178963 -4.968803 5.292633 1.29495 4.4334307 4.578089 -5.255161 -4.5445232 -7.6959777 -3.1910574 4.5034256 -6.426078 -11.475952 -6.690781 -3.68658 2.1378608 -2.0819845 0.114782944 6.38369 2.058224 1.833854 -3.234713 -1.7180898 10.942601 -1.84492 -5.992134 -4.8149424 1.2363456 -5.845136 -5.305398 -3.568655 8.180398 -0.7854325 2.5979347 -2.7879262 -1.7715385 -2.5181222 5.518017 4.900459 -0.012907743 3.9118328 3.4047616 9.266572 -0.04015825 -15.45636 -4.1027956 1.5781947 -4.2719545 -2.1092603 -1.7212352 -0.4461295 1.5262557 -3.953781 3.4380763 1.2672999 4.9319587 -0.6242397 1.9680562 2.7186046 4.3060884 -4.580882 14.551359 7.791359 2.8897007 -9.444356 2.4161 4.191429 2.7947395 -7.9761524 -5.139708 1.7036678 7.4795566 -11.233 -4.8093123 -5.7688956 8.668797 0.9447626 1.8851364 -5.6350036 15.916562 -6.5207667 1.8129275 -11.755261 -5.697852 0.012988925 3.5070257 5.9900026	DTDP-4-amino-4,6-dideoxy-D-galactose(1-) is conjugate base of dTDP-4-amino-4,6-dideoxy-D-galactose having both the OH groups of the diphosphate deprotonated and a cationic amino group on the sugar ring. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-D-galactose.
86278576	7.0874906 22.991606 0.93114096 -4.9765453 4.6242056 -25.074697 -4.578949 13.71711 7.843449 15.03773 16.637012 -16.044647 -2.2857726 15.648943 5.74459 -7.616654 13.828592 -1.1915089 -36.16492 17.152582 -21.089455 -21.37604 -22.69216 -14.251462 -18.631948 7.3450494 3.6261072 23.817205 -6.23377 -16.128523 -0.18709174 0.65197307 4.2691445 18.306202 22.860647 7.4593124 3.4596686 19.165874 -1.9119158 2.5726945 -14.790277 2.9580677 0.8176203 -9.348414 -19.915628 -1.7835597 9.101138 -1.2722517 -3.5096729 11.28873 21.643673 -2.228185 13.396571 10.87646 17.750015 -0.1637134 2.3430614 0.7090932 -9.283913 -12.502606 6.965839 -12.927502 9.03917 18.494286 -7.3076444 -2.4402013 7.5586214 6.040576 6.3132296 2.3233004 -0.90960354 9.451095 -21.605621 6.8613324 3.3580556 -0.74125683 -18.510456 14.356482 8.220781 9.341395 -8.939649 -12.290228 -1.2471635 11.903859 2.9947524 -4.9508367 13.008181 4.418388 21.33419 -14.792847 -2.9906514 -2.4031224 5.271712 4.642375 -8.497864 2.4799273 13.054665 -2.0486796 3.0789068 0.9771195 8.776172 2.5894964 -15.872103 -2.2965891 3.4969163 -1.5389979 -1.705122 -4.6698513 4.443877 25.495602 -21.49862 -4.428057 -9.70413 -2.921382 16.99529 -4.5696874 -2.256838 0.09834085 14.315986 16.066563 17.17161 -0.11407934 -27.535137 -2.870962 15.197825 -25.36417 32.98825 15.812007 -5.3653846 25.094973 14.453989 2.34656 -21.907661 19.509014 31.585043 2.8820398 11.068876 3.301845 29.578918 21.792717 -3.2366862 -6.2293305 4.1406846 19.94391 26.222754 -21.989977 -10.019766 27.632814 -24.415598 3.4039795 15.038803 -0.73247445 -27.329273 3.745779 -7.112642 4.2151256 23.17379 20.629328 25.507912 -15.237134 -16.445759 2.43588 -26.684143 -10.951547 3.7488089 -13.377812 33.634815 11.608068 -17.569212 -4.2669477 5.5045667 12.200968 13.626032 -6.2724714 0.15774482 -8.046391 21.999445 12.229451 -1.7708036 -0.15984753 1.0261759 -0.8062116 -10.73576 -1.8967392 17.669014 0.91152966 -2.7669957 -2.7657378 3.375269 -1.3433516 18.676743 13.489865 7.7123895 -7.249309 -5.040017 8.871239 6.503606 -3.7483015 -3.024272 -1.2753935 -6.9114504 -11.950324 14.855122 19.282524 5.192714 7.133396 4.208065 -4.4198227 11.907227 15.134189 5.6542454 4.8868117 -0.6713238 1.396458 3.6887193 12.482332 -5.2711306 5.6158485 10.230943 -0.07483208 -0.40867656 -12.25634 -10.373371 8.9742 -15.5844145 -14.168462 -5.901772 1.7658948 1.2773666 -2.8053305 -0.09299299 11.41514 -4.5172095 -6.321378 -1.4561414 3.6935146 19.65225 -3.9671366 -3.4927988 -9.614301 3.310018 -2.036455 -6.198986 -3.561126 9.043718 -4.3250313 2.5740147 -5.5141573 -3.7978354 -4.023986 16.69974 9.390253 3.248487 1.565199 -3.7244105 11.404748 8.605152 -22.335722 -4.17021 -3.1250887 -6.6783805 -9.875659 -7.2567697 -0.548937 1.8726983 -7.008688 9.003163 1.8264729 10.744344 -7.0161657 -0.3266855 6.2843003 11.484657 1.9580137 25.233929 5.0574894 -3.8703103 -14.18398 -2.7440202 -2.1135542 -4.1464014 -8.759918 -7.97464 2.0205348 12.605645 -14.471949 -5.0304685 -6.5951185 14.238119 -3.9450343 13.500102 -6.360506 20.96539 -4.499244 1.4243448 -21.623343 -0.25736946 6.082581 6.646377 10.53144	9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid. It derives from a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid.
16755621	2.1004305 5.5070534 1.5241742 -3.1518054 -0.93299675 -6.4111767 1.0827103 4.2732067 -0.43915838 4.5296426 6.365584 -1.9928212 0.93184274 0.104908675 -0.3267036 -4.3090053 4.020138 -0.08239979 -9.626169 4.3814406 -7.4964294 -7.011724 -4.2881837 -6.2534914 -6.309726 1.7778087 4.6969924 5.3725047 -3.8131907 -3.7908838 -1.7514379 -1.3223951 1.6002529 7.858365 4.2930307 5.3332844 3.513535 5.275738 -1.7137141 5.295101 -4.334982 0.17317629 -1.7368729 -3.8581948 -6.528637 1.3572828 3.8177075 -0.8453227 -2.5354273 1.93761 7.304438 1.7792383 3.7780912 3.8451498 6.3068748 1.3118656 3.1131406 0.35158145 -1.9343524 -4.440675 3.4758806 -4.1535406 4.919485 6.0006666 -0.5390531 -0.65540355 3.8900573 -0.19063374 3.2544842 0.9923452 0.23965672 5.5616217 -7.9783354 3.2380068 -0.57632184 0.67351896 -5.6636677 -0.1505816 2.243477 1.9298182 -2.8515832 -4.083022 -1.6232241 1.8226548 1.5468714 -2.0236607 3.2362347 4.373624 4.9614954 -0.90102214 -2.136091 -0.16757055 1.8441417 3.1117544 -1.9417955 2.0280428 6.073075 0.39105996 2.4160473 2.021659 4.928566 2.9674218 -2.1609755 -2.4497824 -2.52996 -1.367908 -3.0927386 0.57355917 3.0433037 7.7274785 -6.854531 -3.941656 -4.87376 -0.476507 2.219108 0.16792546 -0.8593054 -0.60795844 1.1291049 3.6291022 5.1150656 -1.511737 -6.555655 -1.288597 1.025454 -6.2772636 6.275169 5.660036 -0.53749204 7.2006683 5.0738697 -0.6402764 -5.9129996 4.3007317 6.829957 -0.4846439 1.9550645 0.75071174 10.757174 3.2898583 -2.763564 -2.6993375 1.4966965 6.188715 8.823338 -10.700179 -2.004701 6.6768575 -6.3464823 1.8691713 3.6048622 -0.199209 -7.1221967 2.4732146 -1.9187933 1.8246211 5.8759017 6.457743 7.569064 -3.4555516 -5.112745 1.4576452 -5.7667284 -4.104535 2.415802 -3.240628 7.58549 3.355527 -6.7558165 -0.53470486 2.2307646 6.6874733 2.446719 -0.9605781 0.0051590875 -2.8664412 10.812684 6.2135816 -2.1749527 -3.2325084 3.3699274 -2.3391893 -3.6781878 2.3777397 3.9770184 0.57419246 -0.71485925 0.37104934 2.0229228 1.5831528 3.7844572 5.9481764 2.5501006 -2.6255977 -0.5057775 4.0030007 4.0147886 0.018116474 -1.4669645 -1.0230263 -4.8295946 -2.3780367 4.3614063 5.017105 -1.4194447 0.8625909 1.1859751 1.5460986 4.2581816 4.709306 2.5946918 1.5383701 -0.62156594 -0.87480444 2.1249223 2.4134362 -4.9891114 2.6216755 5.9255605 2.0039198 -0.660779 0.8647297 -2.26148 4.055682 -5.825623 -3.8077955 -1.1695229 4.0038652 -1.6823006 -0.009095937 -0.078919515 4.493201 -4.3202953 -1.9429526 1.0001748 0.24528646 4.963617 -2.1047616 -0.12368238 -1.3586901 3.366036 3.463004 0.5904303 -2.950078 4.9266725 -0.6557751 -0.37869462 -0.5862847 -1.3212111 1.024379 5.919257 3.3431416 0.53639054 1.2021346 -3.070592 1.0331416 3.2487328 -4.7250414 0.50784415 0.48572025 0.6676613 -3.2643917 -1.5351635 -2.1936293 2.0217257 -0.43910742 4.056636 0.4559134 4.966973 -4.987029 0.28497934 1.7738278 5.1294146 0.34952238 6.033385 1.8664833 -2.4539337 -3.5032537 -1.1830128 0.25959235 -1.4440784 -0.7977886 -4.9307027 -0.18670914 5.9111967 -2.2058618 -0.2592969 -0.6165743 4.286485 -0.7669033 7.7030296 -1.5899717 6.232802 -1.9417922 -1.0185286 -7.1020117 -1.3412918 4.9308696 5.3919253 3.024153	(R)-4'-phosphopantothenate(1-) is an amidoalkyl phosphate. It derives from a (R)-pantothenic acid. It is a conjugate base of a (R)-4'-phosphopantothenic acid. It is a conjugate acid of a (R)-4'-phosphopantothenate(2-).
482574	4.683232 4.5818515 -2.0619588 -2.2111924 -8.072503 -5.4298663 -2.8789868 -1.0584005 3.6348212 10.2467575 9.004447 -7.8657274 -3.0746388 11.271251 5.3318863 -0.8328663 15.357992 -3.69307 -13.789584 5.835228 -3.6494646 -16.705414 -9.155944 0.99097455 -7.9015923 3.596324 -0.30217755 14.760749 -0.40973362 -10.077698 1.8700558 -0.8105693 -0.64519095 9.485649 12.949259 0.79969656 -2.2571788 6.8476295 -3.2208512 0.15114312 -8.389841 6.849259 16.06314 -6.7053127 -3.2678638 -0.48739964 1.2339709 -0.4577934 -3.8497865 7.035522 9.075026 -7.8674035 6.4889975 1.9456495 4.0131516 11.77954 -2.8300033 8.8181505 -3.09996 -1.4794451 10.354343 -7.982797 -2.9122143 15.721759 -6.7150407 -2.8658073 3.983386 6.4327254 1.347291 -5.3392515 -4.998893 2.8789425 -12.383736 -1.9109061 4.905306 -5.5238075 -1.2777317 11.498832 4.7285047 7.814647 -4.8192806 -3.5678177 -1.6674303 9.886518 4.2271147 -7.303601 3.084348 -6.2044573 11.707263 -2.6596577 4.251082 -1.4451847 -3.5701334 3.4598856 -0.7765233 7.459305 1.8532169 3.445901 -7.9203415 -5.787742 3.86911 -11.793153 -8.242043 0.8675247 7.2060785 6.3504057 -6.3119245 -10.628664 -4.5119114 10.541701 -8.3525715 5.4781733 2.0327024 -2.5706158 10.465216 -6.864475 1.7829458 -1.091285 6.2690816 10.4047985 2.0735083 4.2538285 -4.7985187 -2.7806497 10.092189 -14.224762 11.952366 4.018204 -4.100529 9.690246 1.9589537 3.0118454 -14.547141 5.387849 13.2715645 6.1297603 3.9327765 3.2473714 14.883522 11.033492 -6.450458 0.21447234 0.32286155 4.8193936 5.94318 -10.782059 -11.350989 7.818939 -5.298546 0.19897757 -4.6608553 -1.8451083 -10.784513 3.315318 5.2257695 -0.90708447 8.14451 6.421381 9.720091 -6.6042876 -7.3222847 2.2992284 -6.2978277 -2.943206 -9.865316 -0.59539866 16.175789 6.353536 -12.528129 -4.659012 3.4235895 10.255682 2.2816648 1.5717429 -3.1972976 -4.3404183 1.3367527 8.978025 -3.99854 1.1701866 -4.740052 3.5014226 -11.597397 0.45628822 5.1616745 -0.52534884 -10.503687 3.7743938 1.3726013 1.2427526 10.749138 6.6902432 4.505728 -6.145426 5.400283 0.557376 10.868704 -0.82527405 3.2821152 3.5940948 2.0616293 1.669434 5.083507 11.669019 2.1471608 3.636902 7.5469027 -0.608864 4.738104 7.809582 0.48903966 1.6181402 -5.6962056 -8.98044 5.805885 1.2309111 -2.2923656 -2.3041236 3.124016 2.5777278 6.028368 -5.8969116 -6.8176646 0.863838 -3.6897633 -8.392635 -3.1722374 3.386711 2.2200372 7.076406 1.2216619 5.2767634 2.9585605 -5.1326284 0.5403098 3.445888 4.651044 -1.4246595 -7.0837216 -13.474265 -4.83638 1.3599782 -7.6606097 4.141092 -7.466961 -4.745865 0.08153255 5.864882 -7.3825793 -6.8877883 3.757442 2.5308735 -3.1340833 3.2019176 2.3385594 8.69873 5.956708 -5.3180027 2.018805 -1.7737775 -10.690287 -0.0058691204 -8.0372715 0.04852768 -5.7960434 -4.977086 4.105092 -1.4668095 7.244916 -3.2643688 1.4482827 -1.5847021 -3.6678388 11.869803 8.842437 -1.5246583 -2.492934 4.0886655 -2.2019506 -4.5281096 -12.168621 -4.4654965 -0.8659509 2.2873232 1.6821768 -7.0861692 -11.478008 1.0091662 11.013286 5.729443 7.05819 -4.5780177 16.456068 3.0801747 -5.1525993 -15.833857 3.6927807 -4.063613 3.623762 8.014495	Geumonoid is a triterpenoid isolated from whole plants of Geum japonicum and has been shown to exhibit inhibitory activity against HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It is a triterpenoid, a secondary alcohol, a methyl ketone and a monocarboxylic acid.
13723965	3.7318094 6.3324213 0.6000449 -6.839621 0.06556335 -5.431397 -4.0068073 5.1026187 -7.009576 4.56808 6.524707 -8.049722 2.6637459 1.3366342e-05 -0.067069024 -4.7454762 1.9241292 4.600753 -10.862989 1.7079364 -4.2299714 -4.481559 -0.44902533 -11.352869 -3.9327326 6.0848975 3.1859546 9.367263 -5.961042 -6.218894 -0.057022966 -3.8641434 -1.5435637 6.168943 9.091076 6.857359 -2.6778648 9.864151 -1.5303003 6.1248775 -0.8358613 -6.815444 -0.22752915 -0.86679834 -9.086119 2.0864005 -2.007061 2.4261546 -1.5336531 4.245061 6.2947545 4.5498734 4.970608 5.777688 2.1998825 -5.4955707 -0.08631787 -0.2594847 1.8375318 -4.168224 -0.3818485 -9.593743 0.8261025 10.84236 4.063331 0.7719131 0.8577155 -1.0109551 3.6133902 -4.577491 3.0840356 -1.0710403 -5.3102317 3.588451 -2.150839 0.97657377 -2.8667405 6.064002 2.2602131 2.5343268 -5.724992 -0.9106796 1.3070217 8.24207 1.6210194 -1.8696405 0.011219114 1.1472448 10.565295 -5.2230983 2.7890093 4.703487 6.0638127 -1.2407213 0.28272772 0.47280943 -0.28412026 -0.4351339 2.1258607 5.0816145 4.7152896 2.5636077 -5.6177917 -2.0968862 -6.398146 5.8497777 -1.2267543 2.491091 3.2872868 7.0523973 -4.882311 2.932454 -8.986229 -3.2966352 -0.29024175 -1.0302997 -3.5550354 5.6965227 5.3311872 9.737118 10.725657 2.4648452 -2.468163 0.61327153 4.6380577 -13.750351 7.1565537 10.194523 -1.9763925 5.5086055 10.112725 -5.3724 -3.9302096 2.768682 6.846197 -4.531838 2.9803517 1.894062 13.040097 0.6290463 -4.640459 1.3563666 1.7175304 5.4073277 9.248531 -14.378092 -5.032988 8.392088 -6.9994054 0.3168101 0.53582084 -1.7659857 -8.168604 3.7474651 -2.4346142 0.99903345 3.1953638 9.458932 13.196713 -0.91497684 -9.94097 4.6171036 -2.5996888 -6.087795 7.3377395 0.52824765 5.3006506 8.895449 -3.5591898 5.722594 1.4716849 9.164005 -1.1665521 1.7924166 -3.0778627 1.155046 12.638819 4.6068373 -9.276073 -9.803327 2.2169058 0.90968096 -6.7912197 0.6909713 6.9287515 4.7255235 -3.8955486 -0.863913 4.420088 7.8570714 3.1737335 11.607314 -1.1130131 -2.4165459 1.481075 3.591439 3.961182 4.8667355 5.8346024 1.3537664 -3.0820212 0.75082594 2.0009649 1.8230908 1.54559 -6.210719 1.252072 -2.351378 2.790465 -0.46980783 -2.276688 1.489706 5.6750517 -8.442954 2.848895 -2.7718797 -4.133262 -4.0299745 7.386339 -3.7715983 -3.090562 6.8576674 -4.8301024 4.8069367 -15.58285 2.8861473 -6.047836 1.1224165 -5.037417 6.828369 1.3621714 1.8339765 -2.6654837 -4.0239835 1.9476489 -1.2873414 8.005736 -1.5724463 -5.2363806 -3.492059 -2.8226445 -2.5792353 2.305288 -3.1186674 2.5153182 3.9453208 -0.27725542 -1.8130707 -4.7317286 7.204287 6.8004847 0.06991194 -0.94375557 2.7706144 1.528238 -4.414139 7.8550096 -4.260415 -7.3479147 -4.5111837 3.0451155 -5.8469505 -2.343264 -3.8063881 3.5803962 2.2746286 4.8788238 -5.0801253 7.2727065 -2.7991605 -4.2716885 -3.253757 1.0556126 2.2214344 0.4439069 10.293571 -2.7434177 -0.72239554 5.94083 -4.4010377 -6.9266324 2.3900461 -2.412451 -0.15672725 7.702047 4.085461 0.78154933 -0.9578395 7.0677857 6.037534 7.259762 1.9606862 5.105404 -1.0792116 1.6898248 -5.064744 3.5582542 0.72636664 4.2515097 3.9452057	15-HEDE is a hydroxyeicosadienoic acid that consists of 11Z,13E-eicosatrienoic acid bearing a 15-hydroxy substituent. It is produced by non-enzymatic oxidation of 11,14-eicosadienoic acid. There are no reports in the literature of biological activity associated with 15-HEDE. It has a role as a metabolite.
10509987	-7.8354855 12.079042 -6.671643 -6.885124 6.6920667 -29.020231 -15.087452 6.616953 -10.116431 7.94596 19.042658 -24.269499 4.568583 31.783558 23.307568 4.6098137 14.106556 2.0488763 -33.01878 15.234455 -10.216482 -17.238424 2.6214416 -24.36477 6.9114475 5.6719866 0.06816455 26.370874 -4.498484 -3.6499093 1.4069209 -8.053195 14.158137 13.699706 -0.30709058 4.3562737 5.365369 6.123672 -2.3585043 -8.769571 -12.1623 7.0527797 3.768348 -17.917763 6.4455276 -16.466013 23.580671 -13.115497 4.1260962 23.246561 19.634176 -0.9679918 11.37122 6.7861967 -2.4106588 8.022526 -25.352072 -11.1194935 -9.5344515 -2.6888056 -13.047323 -4.4420905 -9.7317505 6.247387 0.80304986 -8.072793 3.6203532 7.2151446 -6.9479313 10.05409 7.6619353 4.7316227 0.96214473 5.921058 -4.2304792 -16.452154 -25.149668 31.797249 26.289112 16.016335 9.359651 -11.166662 0.97057897 -4.1377206 0.5809742 -8.188967 2.2483656 -13.137026 30.989792 -11.572445 -0.05373828 -22.982897 -5.1451707 0.80659246 1.0747325 1.7082788 5.1271496 5.0765433 -19.536291 -3.678821 3.723115 -24.309853 -26.931921 -4.100909 24.629559 6.140246 -5.336049 -14.072972 8.340102 -3.3864994 -13.876754 -8.379365 -5.098127 -6.376767 26.767366 -19.487307 8.880512 -5.464775 7.3970647 20.732315 9.394661 1.5593569 -16.404222 -8.3898535 29.698818 -25.264437 14.919975 21.272854 -12.04793 6.804063 7.038755 4.7379184 -24.061636 -3.127829 31.410847 20.336273 -4.9269557 -12.194456 8.781183 20.144794 -9.1036005 -3.5463426 -0.9841054 14.483988 35.08579 -20.778877 -2.0143237 1.2616787 -26.673086 7.495235 29.76423 -12.249262 -44.9594 8.278133 -10.797216 7.2932463 22.177893 -0.11952281 -4.1973376 -29.521832 -10.22221 0.039966717 -2.2555404 -9.605345 19.5306 -5.7235208 38.278183 13.544286 -10.4716835 -22.236267 -7.2864184 3.0789113 24.942303 -6.0473056 6.6797132 -9.504144 9.754778 3.3634367 -13.434468 15.935931 14.30848 -2.6220322 -31.596867 -13.153214 13.6942005 -6.8909435 -16.478512 0.49227393 -1.9703759 6.6153736 15.71473 -6.186056 0.52700996 2.7131648 -24.289268 -3.1829875 15.240183 -8.387287 -4.1598425 -1.6412349 13.039147 -32.679264 8.098719 10.56886 3.4288366 -6.5181627 -6.732817 -7.927285 17.91369 9.461792 -1.5580732 20.504898 2.1567776 -7.7055235 10.388216 8.987102 -2.7741559 10.080425 -2.79067 -16.151054 10.3234415 -33.672127 -17.982521 -6.5792866 -20.595352 -8.255196 15.007218 -8.924013 0.4754278 -11.603737 19.07569 29.88922 11.651175 -4.512202 -13.733559 0.8527662 -10.7699375 5.603988 -0.41103476 -13.063076 -0.8921143 -19.772268 -16.281681 2.7776642 3.977752 -8.20711 6.111672 -3.5233517 -7.4108324 2.5874891 6.691449 29.206364 3.213338 8.853073 -10.473481 0.72243154 12.181442 -21.685865 -3.6908746 -14.625364 -5.47347 -15.256176 -15.527491 8.052678 -30.495049 -2.9108193 -2.101525 4.0988054 1.4756236 17.569468 7.2497416 -11.224136 -2.0961657 32.20578 30.846497 -10.4606495 13.625192 19.052692 6.137266 -0.5287866 -30.95068 -24.030645 -14.70552 22.406235 17.868443 -18.60106 8.337543 -4.678235 25.084599 4.5557375 -1.8112015 0.1586345 24.851517 -1.9562755 7.0174885 -18.27277 15.035785 -15.052843 7.0372944 14.343876	Nepalensinol F is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a polyphenol and a stilbenoid.
119058146	3.7156205 6.643008 -1.3030841 0.41761005 -3.8137224 -7.8635755 -6.3900247 0.6427526 -0.5021385 6.533438 -0.27623558 -1.3589447 1.4845337 1.9358894 2.4199398 -1.1971805 0.1931299 2.8313072 -1.1568267 4.291096 -5.799994 -5.6111135 -5.304055 -4.6257486 -2.6755497 3.5475993 1.0151076 2.3109858 -1.2939779 -3.131097 -2.1067362 -2.6845958 2.6448114 6.2297435 5.0081577 1.1156808 0.52531046 2.2473645 -0.46271908 3.1379888 -2.762423 1.7433941 5.9895716 -0.68889993 0.6428411 -1.1807411 1.7809103 -1.5034621 -3.9545553 0.30069017 7.9299493 -4.1311316 5.4099445 1.5968262 2.9741545 1.6366458 0.83304787 -2.1043735 -3.5876687 0.283287 4.231501 -2.470762 -4.062578 3.0143328 -2.4623294 -0.7987751 -0.19296393 5.952339 -1.4640822 -1.94621 1.122591 6.267196 -6.085435 -5.943509 -0.15949792 -4.8040786 -2.5672896 2.4092045 3.2807038 3.4911284 1.1130936 -5.5556297 2.312159 3.2107491 2.2708955 -3.7160225 2.1633897 0.4234816 1.9233387 -1.8694935 0.59686196 -0.0051157027 -0.15564008 2.1704655 -4.5026336 3.701081 -0.29510707 -1.4291184 -4.9083176 -4.4019065 2.1604285 -6.670274 -6.632535 -1.3551483 6.4081297 -1.7110448 1.1646005 -4.5922146 -2.6596854 2.6178298 0.115653515 -2.0004637 -2.4545197 -0.9311861 7.6646695 -2.5810342 3.142865 -1.691903 5.2844973 2.3976672 4.5750875 -3.9360695 -5.2746115 -2.604393 5.948663 -6.7707667 10.26433 1.8276753 -0.51064587 4.4410944 4.5843897 2.2352986 -6.366585 1.5416839 9.940216 3.7453194 4.242301 1.2769225 5.277395 5.323009 1.6582878 -2.0581775 0.7072675 4.724894 5.5235143 -2.4253297 -0.59781706 4.14452 -1.5904058 2.718983 2.0038016 -1.4599856 -9.57842 -2.844994 -0.3424122 -1.7759486 8.287951 1.834244 1.6007074 -3.7672899 -4.6771035 1.2240543 -4.1612167 -1.2740451 1.5415863 -5.956065 7.1370463 3.3347757 -6.2237787 -1.6643587 -2.5928588 0.37573686 4.216745 -0.78271323 2.6018841 -1.4851089 -0.39047167 4.1810308 3.265225 4.174941 2.298178 0.9845298 -4.7445965 -4.377741 3.2854397 -7.351861 -6.481355 3.2374907 1.4201498 0.5626392 8.048046 4.2932987 -0.29290006 0.8576715 -5.6426964 1.157532 5.154804 -0.87714756 0.069892496 0.8260394 0.8658868 -5.95858 3.31725 7.5139856 -0.14482524 2.2564094 4.5517826 -3.4183903 3.4184127 5.302796 1.0568122 4.706767 3.0667086 0.669326 5.1524777 0.31114653 -2.7763345 -2.4899123 -0.3508605 -4.3549857 4.7263203 -8.776466 -2.3125553 -0.13324332 -5.6709113 -5.83829 0.99207044 -3.0758405 -0.91283816 -2.5364265 0.6727984 5.1554465 2.3568602 -3.9894357 3.6108625 0.9153883 3.547288 -1.2813599 1.1068718 -2.0076008 1.1496853 -4.849192 -5.635132 0.6574818 -2.2460408 -5.87606 0.583377 1.9954839 -3.6673663 -4.152364 6.295155 3.6852717 -1.582701 3.4755034 3.0971584 4.40936 6.2513795 -6.458573 0.12422488 -3.1346755 -3.8622742 -2.8879378 -5.49679 -0.31787533 -7.2756553 -1.550572 0.8702557 -0.60572374 2.8529344 2.655359 0.1950506 4.0585775 1.4630576 4.5629053 3.7461207 -4.1086555 4.7451844 0.5360633 -3.7554271 -1.8335927 -2.5987928 -1.4325677 -1.2067643 0.9646226 3.7739162 -5.1380897 -3.11078 1.0222056 1.3650796 -0.75769395 3.0705423 -1.3126609 6.429315 -1.3408267 -0.9375319 -7.199688 3.2732885 -3.0937405 1.179374 2.3426096	(1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid.
90659853	2.894314 18.010384 9.831174 -14.8211155 5.491989 -33.229904 -3.9036064 9.824902 3.306176 10.527403 10.139249 -21.09065 -9.792471 3.5720296 3.809903 -11.007892 3.1828458 1.1856327 -47.136433 12.29465 -17.421995 -23.938704 -12.44085 -30.519112 -16.954626 18.612118 4.209512 21.675087 -9.112661 -16.042229 5.5501266 -11.207671 1.779239 21.270681 34.449116 10.762579 -15.668823 37.571346 -2.5610995 13.230045 -18.207039 -15.166578 -3.9592018 -1.6012816 -21.402502 0.17277683 -6.6129093 14.924151 -2.6220772 37.804802 21.20076 4.574037 22.927362 10.523444 26.874693 -13.066811 -1.387495 9.627767 -2.6503549 -8.984765 0.48913193 -29.871628 3.2739048 29.808119 5.8339105 -0.44086528 2.8611946 2.03055 3.892143 -14.772017 -0.027930424 1.7188203 -18.117897 16.90062 -3.4803216 -5.976687 -21.170492 24.955254 -0.24315973 5.604215 -22.951904 -11.518174 -3.7515962 17.09719 10.058881 -2.7599642 17.57534 8.679889 31.632286 -16.199915 4.8336515 10.788605 9.874555 -0.9120419 0.8286079 -8.5192995 11.487877 4.7042937 9.565556 11.331396 21.547934 8.743326 -25.15649 -1.4415228 -3.9203477 15.609216 2.6734855 7.140729 9.316123 21.35223 -17.670181 18.11803 -8.981568 -6.985789 20.63678 -13.613285 -10.987651 13.542877 24.45571 27.838638 34.5419 11.893436 -27.605043 -4.4122334 15.420093 -51.99394 31.319994 29.684322 -13.309782 20.842949 20.935436 -9.131323 -19.538841 25.939209 38.581944 -0.22701041 15.681937 0.59910613 41.10454 13.816664 -23.046837 2.9672391 7.925389 14.119528 47.34354 -36.253716 -19.717333 39.311344 -31.212124 5.2426114 18.181606 4.081167 -22.765676 10.302604 -11.86209 14.987825 31.547272 31.798721 50.448692 -6.4958324 -39.207657 6.3233113 -19.886148 -15.069471 22.78091 0.78483033 45.139015 25.221977 -19.344753 13.684447 16.113108 30.63391 5.96149 -3.426485 -9.089955 0.41291818 40.547153 23.52794 -27.590588 -27.50843 -11.533924 6.4835153 -21.224363 3.181917 15.850523 4.578171 1.4561138 -10.527466 14.424993 16.086672 12.161659 30.2848 -4.0104976 6.388737 0.22677231 12.668105 2.9810143 14.233754 13.181367 5.2252855 -9.515876 -2.9519684 13.138657 21.754894 10.740389 -16.766031 -3.2992907 0.7728231 -0.18456233 10.290943 -5.089429 -4.9071 0.6428096 -23.217104 -6.547024 8.669451 -15.320848 -2.8409762 21.842213 -16.050564 -9.77643 8.973764 -8.537187 19.660873 -38.220455 -7.5548 -22.306839 2.7389503 -6.2938585 20.502464 0.11077961 5.9768996 -6.152415 -6.039919 -1.2307142 0.721885 34.91317 0.57949543 -25.53608 -5.4925375 -6.593252 -10.125203 6.248506 -7.7914996 18.26601 11.70329 5.242151 -14.782226 -10.386911 13.631464 14.937953 2.1981611 -9.752759 11.655082 12.494604 3.4348118 11.822363 -31.566727 -22.507647 -3.8215518 -5.447031 -18.255836 1.9464025 -9.389497 13.548087 -6.3855414 11.696266 -6.5320234 26.31511 -8.54754 -9.271601 -6.4935527 1.7838997 4.6881433 20.18002 39.97321 -8.942831 -15.21155 23.274775 -0.55673224 -7.667535 -5.6654954 -3.7864902 -3.436284 29.992361 -1.505255 -5.335498 -6.462816 27.49345 16.096718 19.974808 -1.0975256 32.58472 -2.0896516 12.76357 -29.167229 7.7378798 -5.2602677 17.8904 13.229123	Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/23:0) is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/23:0). It has a role as a mouse metabolite. It derives from a tricosanoic acid.
53465564	3.9401712 8.210133 -0.8058445 -7.533363 -8.92814 -12.704042 -10.1523075 0.030366601 4.844286 7.788854 12.373477 -6.564337 1.0573303 8.092382 2.0420284 -0.49567193 10.419704 -1.406877 -18.25094 5.2162285 -3.291505 -16.796011 -10.702711 -3.6944904 -10.833867 -4.1383047 -0.27893004 20.440174 -0.28929725 -10.045444 2.848537 -6.7227974 -4.2907777 7.4834404 13.808236 1.718237 -1.6108656 11.098635 -0.13259038 -1.019611 -6.62027 6.333207 9.3796425 -9.94711 -3.5719087 -7.552835 -0.24793956 0.11843647 -0.9271146 9.594883 13.310175 -6.8082747 6.131736 2.5491712 7.149137 4.2530785 -3.6749065 3.4011338 -4.3834662 -1.5134778 3.6551979 -8.770526 -1.5522528 19.861963 -5.046786 3.6177118 8.624726 1.5451386 6.528441 0.9749342 -5.062893 5.7590637 -12.723419 2.6535847 -0.03428329 -1.7672956 -10.587777 15.796864 4.7233396 10.922259 -9.609935 -0.6884367 1.0577945 11.431103 1.7970281 -11.594423 7.117399 -2.2011213 22.817352 -5.628785 0.9755439 0.18742211 -2.6241174 3.3246481 -7.963998 5.397063 5.297666 3.3077152 -2.9135947 -4.842611 6.582368 -9.559676 -12.530352 -4.349064 2.600824 4.2607985 -4.4055686 -13.435643 -6.0846353 13.5385895 -6.7041283 -2.4041226 -2.878488 -1.4223078 11.635419 -3.6867256 -1.732827 5.19231 7.268176 8.790131 2.72681 1.310734 -4.315531 -1.5480112 7.422298 -19.901482 18.009323 10.506738 -0.8536079 11.119173 9.1191435 2.9112315 -16.69746 11.707648 17.032482 6.2506504 3.4945848 5.2196774 17.480215 10.048721 -4.048507 0.08593861 -6.572853 2.0949645 6.4592943 -19.486145 -6.1295743 8.08634 -7.8018208 -2.1071963 -3.7900577 1.2693025 -14.614573 4.585164 5.7614384 0.4138419 10.890465 8.983051 12.691324 -6.654715 -13.881442 3.0284307 -4.93679 -11.325055 -7.3243556 -4.0635285 21.303862 10.71741 -17.764004 0.863486 5.4568367 13.6257105 1.4658695 6.8038225 -7.6264796 -6.379929 7.5649486 12.115534 -7.578399 -5.782053 -1.7037348 4.3444424 -15.550392 -0.045823455 3.3633525 1.081382 -10.79988 7.4548025 2.5219636 3.9569929 9.819339 11.943515 3.2782884 -3.7164364 6.7577453 -3.5285513 13.848262 0.6997561 1.0614775 6.5358233 -2.744648 -1.4407105 4.23458 13.491284 3.5794826 2.4418805 8.697499 2.075303 6.172849 9.302071 0.12654814 -4.363877 -1.1850972 -11.266608 0.98969346 5.154032 -3.0516555 -3.7898715 4.329664 6.0014133 2.855112 -1.459015 -7.733573 4.547749 -7.711329 -4.144964 -4.1119776 4.6901145 1.4741937 5.9225626 5.7544723 5.032874 2.3723116 -6.1246295 4.9433784 6.8157396 6.4541636 -1.3380933 -8.722209 -7.26663 -4.7577605 4.72011 -4.28935 2.443311 -2.7492085 -7.0820346 -0.555548 2.8138509 -9.097624 -7.8933916 5.1003423 1.3203831 -2.9879038 0.6251419 -1.2840258 3.2899528 1.4749379 -3.1036272 3.0134373 2.9842825 -3.5640106 -2.2410014 -2.1285217 -2.1204543 -1.4474031 -1.534803 -1.3440405 -0.10257177 5.892729 -4.6185055 0.80058736 -6.692686 -0.042580374 10.111063 11.872188 -2.1453838 -3.700426 -1.2813357 -2.2130466 -3.1800442 -14.449883 -3.321908 -3.4319057 6.2242613 3.5374458 -3.8916345 -5.2044687 -4.3993063 7.086344 3.6440082 9.751373 2.041315 16.17116 -2.8435533 -1.8969395 -19.913193 2.051627 -2.2471123 2.2541208 9.720584	Ajugaciliatin B is a diterpene lactone isolated from the whole plants of Ajuga ciliata and has been shown to exhibit neuroprotective activity. It has a role as a plant metabolite and a neuroprotective agent. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol.
9543010	3.6869512 24.108229 3.301532 -7.094008 6.0241146 -30.0165 -5.878269 14.891906 2.8753061 13.04911 16.130598 -16.255262 -1.4940921 10.726314 6.885588 -7.5395007 7.5768766 -1.4944686 -37.492958 18.255087 -22.57027 -18.638542 -18.846388 -17.943281 -16.636408 5.7459216 3.9588318 19.456926 -7.33711 -16.740667 -1.0981452 -1.266186 3.940154 16.982653 18.24562 10.226491 4.8869257 18.69953 -0.22527201 4.7052927 -15.524579 4.010723 -4.273868 -7.9426117 -20.660769 -0.864369 10.33446 -0.33435854 -3.5907528 11.444828 22.853676 0.6904987 11.295628 10.950506 16.569601 -4.555135 2.7358673 -0.88832664 -9.946376 -13.268468 4.220069 -12.033969 13.249148 17.702953 -7.0742493 0.53627795 6.43438 2.148864 4.2759576 5.144101 0.63778055 11.826462 -21.908663 9.1394615 -1.4207544 1.9575018 -19.75142 11.019166 6.673459 10.6706705 -7.7584076 -11.352448 -0.4871043 9.794656 1.0111762 -5.8581257 13.497521 6.0665236 19.047993 -9.184161 -5.138241 -6.7391663 5.6698313 6.208078 -6.2037063 2.2418342 12.940567 -3.005091 0.7579335 1.4696378 9.126519 7.697694 -13.918114 -5.1853304 1.7365813 -3.8627295 -1.053518 -0.3700802 6.3412366 21.401274 -18.029541 -9.300594 -14.09758 -3.3741286 16.492537 -5.1686554 -1.4495234 3.912758 12.672554 14.075114 15.029697 -0.95919365 -28.710009 -1.5501767 14.0600395 -22.087906 29.925571 18.521858 -4.491304 18.468708 14.539464 3.0546823 -21.363886 19.749182 28.866982 0.58820456 4.7734394 -2.7792053 28.19001 16.269466 -2.8841133 -5.800285 4.850952 18.739891 32.88387 -25.156725 -6.6838765 25.419765 -24.19772 5.2448077 20.00949 -2.9867218 -29.413542 4.903488 -6.6095867 6.4293604 22.499733 20.276955 23.716927 -15.547956 -14.658114 0.5005788 -23.254711 -11.07135 8.35367 -13.009504 36.990215 11.853464 -16.101196 -4.091325 4.749696 10.518314 15.930738 -6.3689914 2.4357376 -7.6565914 27.985859 10.673506 -5.411893 -5.7109776 4.8444285 -3.9597378 -10.317932 -1.0109442 17.413122 2.9876535 -5.2649956 -3.0356176 3.1442304 -1.5073855 20.117107 10.893562 4.400264 -7.6043634 -7.245084 7.371924 6.28188 -3.041154 -3.3157322 -3.7320518 -8.055586 -13.085714 13.633228 17.699669 3.8224847 3.7083497 3.7687323 -3.9892764 15.676425 15.058009 7.242073 6.944987 -0.057416715 6.2415752 3.7959905 13.172799 -8.772185 9.5989 12.9482975 -2.7346876 -2.5379963 -11.716785 -9.519564 8.021464 -20.606165 -10.485283 -3.9636793 3.628251 0.5808938 -1.7052628 1.4844539 17.047747 -6.731661 -5.0130806 -0.5436529 1.4287237 15.493587 -3.401043 -4.2732706 -6.5481443 6.017678 -1.0564667 -2.9672437 -4.8781805 12.857242 -4.9111724 0.7632672 -9.406797 -7.171759 -0.9911685 16.216873 11.774399 5.553809 0.9849335 -5.1775126 8.451288 6.6087213 -21.92859 -4.224611 -2.822028 -3.8837318 -10.772123 -5.902767 -1.0624286 3.2193167 -4.218396 8.588148 3.134255 9.992078 -6.056508 1.4567437 5.510546 12.334078 0.63997245 28.332058 3.9714644 -2.8010592 -12.468272 -2.1441178 1.4509134 -1.1278185 -9.644393 -8.868483 4.5451565 14.748996 -11.853916 1.7314162 -5.7089033 11.13284 -7.1048164 16.32165 -5.310025 18.51435 -9.92824 1.4350035 -20.66678 -3.8978496 7.9499636 8.714345 8.920146	[hydroxy(phenyl)methyl]succinyl-CoA is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [hydroxy(phenyl)methyl]succinic acid.
161376	6.253176 14.29872 -2.0439434 0.5249404 2.933021 -14.320688 0.4338035 9.493213 8.885733 5.653031 7.2622924 -8.164525 -2.7440846 11.69841 1.9345558 -2.1046362 6.2506657 -0.1298664 -20.104128 10.712807 -6.8089275 -9.98709 -11.668151 -2.4695516 -9.38192 0.78427625 -2.2328782 9.285962 -2.27783 -6.735301 -0.2727021 3.2610857 3.436472 7.1898813 12.211059 2.3736813 2.4024675 7.386492 -1.516374 -5.6806684 -5.9633417 6.774564 -1.5996095 -5.69629 -9.683928 1.4497994 4.936393 -0.46189985 1.3299189 2.44091 10.262455 -4.59164 5.366805 5.7191744 8.6783085 -3.638061 -3.0561461 -2.8761756 -8.106587 -6.6676664 3.475051 -3.898379 5.810038 9.71224 -4.6874185 -0.44419506 0.7285752 2.7475543 4.7610683 0.5075382 2.1688476 4.4554634 -13.310071 4.9415274 1.513586 0.55304277 -11.828245 8.697174 4.1595755 3.636377 -2.2779357 -6.6255264 0.5036862 2.5855095 -3.6931477 -1.3627077 10.556135 2.4485574 8.745194 -7.224029 -3.362521 -1.8306451 3.6140838 -0.34876633 -5.828112 1.4785492 10.079999 -2.8780107 4.701563 -1.5670946 5.9221478 1.8704834 -11.292083 -1.8761325 2.587569 -0.95932406 2.814585 -2.7493272 3.9714878 10.322736 -9.235187 -2.015277 -1.5950581 -1.0771713 12.43391 -3.0125809 -1.0478121 -1.0579 8.370093 4.4643035 9.319383 0.3351605 -18.447655 0.17637685 6.758676 -11.693711 15.719744 8.086287 -3.4176033 10.9612055 4.667113 4.240869 -13.205097 10.268152 18.725903 0.359089 11.699491 2.1155505 11.96035 11.599366 0.92125136 -2.1419864 -1.7741497 6.4257464 16.114134 -7.6588697 -4.1778126 17.31427 -12.532724 3.2640076 11.1482115 2.0549893 -18.235565 -0.97180694 -3.104274 6.226961 13.566348 12.704881 10.257124 -6.5589314 -6.8154917 -1.3768145 -17.785297 -1.7495698 2.3023582 -8.086894 19.851814 5.1268954 -8.037476 -3.583609 6.4607353 5.2388506 10.2651005 -4.4301896 -1.5629764 -3.1495776 14.159522 5.5268903 6.3208537 4.8057737 -3.9151616 0.18104105 -3.3548403 -2.2040594 7.249684 -0.3430515 2.4320092 -4.235011 1.0956353 -3.6272788 7.9762654 5.6222777 3.0614614 -2.3711057 -3.8162699 6.8673315 1.7493882 -4.832513 -5.220197 0.115257256 -4.7557106 -5.831266 7.680792 8.4152975 6.706045 3.8846042 -0.48674747 -4.1579385 6.9632244 8.898386 3.3096437 3.017203 -3.2172282 5.0466914 -2.3534796 5.2093854 0.6378262 6.693671 6.224539 -3.4563098 -5.140745 -10.116725 -3.598219 4.930394 -6.3553157 -8.999466 -4.438508 -2.1031802 1.5653774 -3.8316374 2.1049075 7.4211135 -0.22913015 1.2917612 -4.897027 -0.70530117 9.193481 -2.8329606 -3.3723135 -5.14495 1.7918167 -4.029071 -3.333666 -1.4165826 6.3131914 -2.7163177 -0.6489552 -3.5624301 0.6030042 -1.9520742 3.8957722 4.5429993 2.5699766 1.1649435 1.6799241 7.6093597 -1.127069 -12.715495 -3.7401605 -0.44155192 -3.4530647 -2.3350093 -2.801849 1.2701354 2.4278703 -4.0362444 3.1962202 -0.5192432 -0.07848081 -0.96506035 0.93908 5.4326386 6.091256 -7.781104 13.148639 5.3142633 1.4028298 -10.632739 -0.7195232 2.483087 4.898977 -7.561433 -5.460235 0.5578325 3.3235958 -11.415982 0.18296778 -4.275076 3.6650372 -2.9104497 1.1222094 -7.5704675 10.050971 -5.3235373 0.52011913 -8.763224 -4.946283 4.0022388 2.018669 5.171387	5-methyl-dCTP is a 2'-deoxycytidine phosphate having 5-methylcytosine as the nucleobase. It is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate and a 2'-deoxycytidine phosphate. It is a conjugate acid of a 5-methyl-dCTP(4-).
147299	-2.944107 6.907534 -3.3083096 -5.073999 1.6187077 -18.025827 -6.1769695 2.5235686 0.43297213 3.6448293 11.387347 -13.219103 0.8805567 20.305756 14.613572 4.4392424 12.126566 -0.5748001 -23.492485 10.234973 -6.5678163 -14.621626 0.19950643 -11.156817 1.8835553 2.1302438 2.1336727 17.028193 -2.0785553 -1.2356393 1.8548069 -4.130817 9.375476 10.047174 4.665706 2.795999 2.3007371 4.310763 -0.54198897 -7.1316547 -7.7459073 3.0392995 0.5007216 -11.378867 4.840859 -6.5838327 13.968654 -6.953751 4.429002 18.788671 10.993272 -1.338125 7.962405 4.6888022 0.027887657 7.1170425 -16.291338 -2.6466575 -4.8051853 -3.030745 -4.5040245 -6.27541 -4.107849 5.558735 -0.63930815 -7.1108317 4.3856754 6.0037427 -3.7169797 5.553288 6.9380293 -0.76025474 -0.9353501 2.3021383 -1.4961216 -11.320676 -15.100989 21.157589 15.900604 9.83631 3.2496727 -8.335742 -1.1911224 -1.871365 3.0319111 -5.2599726 -0.12291005 -7.2186046 19.6121 -7.323391 0.19995332 -12.028275 -2.1659665 0.54739517 2.1664345 3.998966 4.166027 3.4857402 -9.662129 -2.1683145 5.366483 -16.076155 -17.612764 -2.511025 14.673277 4.2431736 -4.0682735 -5.5657864 5.037687 -5.328814 -9.660786 -2.182638 -0.9997249 -1.0483998 17.716768 -11.892523 1.1854035 -4.259811 6.280292 13.3956375 8.884893 1.5648376 -11.937762 -5.734562 15.996893 -16.164974 10.341151 10.832624 -12.234875 6.4635134 1.7878788 3.3482583 -16.978683 -0.9742262 23.353706 12.865556 -1.9777615 -6.801614 9.29844 15.328798 -7.21523 -3.242524 -0.7951183 8.824529 20.192694 -13.201395 -3.912991 3.0696187 -15.515147 3.6156237 15.801729 -4.271992 -27.896082 6.555605 -6.6571956 5.953823 16.74712 2.64793 -1.3791308 -15.700206 -9.158029 1.255815 -1.3586844 -6.660033 12.301609 -4.5687547 25.855099 9.045924 -6.295846 -12.389458 -2.7376819 5.9665713 14.264932 -4.538187 2.4873273 -1.6485593 6.4363213 4.459764 -6.588257 10.869627 4.558153 -3.916693 -20.937649 -7.5010796 7.1586523 -6.0284023 -6.38727 0.12081934 -0.15792912 4.556788 7.302217 0.3433307 2.4794471 3.0071082 -14.371099 2.008267 9.531444 -5.8103337 -2.4731457 -1.6496834 7.190142 -16.052408 6.8848453 8.487084 0.14380367 -3.54235 -3.8254573 -4.726526 8.996354 5.719411 -1.0313616 10.081949 -2.26351 -6.170458 4.1400847 3.6309302 -0.8362298 6.181994 -0.2867803 -9.25155 6.356669 -16.385805 -8.242333 0.5331251 -11.081234 -8.113364 6.813205 -4.1488094 2.2336752 -7.8084188 12.363645 13.731438 7.1104827 -0.64791346 -8.399873 -0.41537157 -4.1674733 3.273277 -2.1498735 -9.670469 -0.22128828 -12.126108 -10.89149 0.9787444 6.3649964 -2.2388685 1.2654763 -2.1360898 -2.2623808 1.4169924 4.128962 16.01909 1.5078948 6.91738 -3.9053519 1.1399375 4.624157 -16.032368 -1.363232 -5.5421476 -3.231855 -9.793802 -7.7078824 4.605525 -15.600138 0.06768121 1.8817346 2.4067657 3.5389361 10.126569 6.090315 -5.933441 -1.3179282 18.205637 16.1439 -2.1673763 8.437957 9.008317 5.662844 0.5742709 -18.389318 -11.239159 -8.264497 10.533564 13.178174 -14.045707 1.6879641 -2.8239865 16.385426 4.4219146 -0.837114 -1.4114043 16.227518 -1.2536445 3.1396716 -13.051323 8.478308 -10.428876 6.585532 7.3174753	Procyanidin B4 is a proanthocyanidin obtained by the condensation of (-)-epicatechin and (+)-catechin units. It has a role as an antioxidant, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and an antineoplastic agent. It is a proanthocyanidin and a hydroxyflavan. It derives from a (-)-epicatechin and a (+)-catechin.
86289629	6.6057105 6.378312 -3.5019755 -4.1644006 -4.81987 -6.741494 -6.0162864 1.1214873 -0.15859865 9.08847 6.215327 -10.186882 -1.1366702 10.975721 1.755039 0.28547257 8.341024 -2.151092 -7.741318 6.200546 -9.815286 -9.627022 -9.959743 -4.2807355 -9.672329 3.9412587 1.6989523 17.66592 -2.7631054 -7.482838 1.16314 0.537525 -1.973209 8.603366 12.007215 1.4477006 -2.4491038 4.4812236 -7.36383 3.3407059 -5.3062305 0.7404403 13.390895 -0.21403205 -5.4632215 -4.195779 3.7424395 -0.77203923 -2.760661 5.9709578 7.254856 -3.6976597 5.3288445 1.1291853 2.5057104 5.333994 1.9950393 5.7152066 0.026869781 -1.4929574 4.4633813 -9.986475 -2.4386542 13.13209 -3.9365392 -1.5509781 3.560507 4.2625265 2.9855099 -2.649479 -4.2521057 3.922608 -6.305715 -1.8073986 3.3749194 -5.721877 -2.7868557 11.7366905 4.7719097 5.514268 -4.5081334 -1.4007441 -0.38127977 9.313285 3.8735685 -8.165688 3.1484401 -4.561987 16.051964 -5.775725 3.724171 -1.6471423 -3.0687888 2.481782 -2.9463365 6.281922 -2.14734 1.742459 -6.000005 -0.97683203 0.18752101 -8.348494 -8.944981 0.110926926 4.5919733 4.698283 -9.34639 -6.7291656 -5.193384 8.787727 -9.024263 1.6817809 1.0990578 0.24831417 5.110231 -5.690288 -0.49171853 -0.14954686 7.341282 10.698124 4.99643 4.241371 -4.9227266 -1.9434284 7.448445 -11.467564 12.051936 6.4058375 -5.199508 6.2924776 7.825266 0.9981749 -10.305227 1.494311 9.237206 2.012062 4.3393383 4.8399124 10.649888 6.043766 -6.927227 1.1155484 0.85862935 7.256256 2.01435 -7.6019363 -6.791621 5.543172 -5.2149696 0.37225884 -4.318978 -4.333945 -8.912059 4.500228 5.203527 -3.929321 6.2599754 5.349236 7.0721793 -2.9191864 -7.600157 2.538514 -6.3831744 -6.3638587 -11.016118 -3.4938588 8.675086 3.044885 -4.9931254 -3.0358086 -1.7388402 5.13256 0.64408916 2.2504182 -3.382344 -4.439228 1.1224575 10.143775 -5.2933397 -1.5759661 -0.28566596 5.288166 -7.4443007 -0.36482403 7.4896064 1.9951713 -3.3595092 0.89321566 3.9839315 5.8828845 7.7697506 8.798465 4.9692445 -7.9721365 0.66407347 1.9525932 7.2434225 1.3863375 2.7670696 3.6134048 1.7343092 0.023783825 7.3438716 9.502963 3.5611963 4.2088623 5.1693125 -1.83069 3.3700957 5.980276 1.0064156 -2.3822043 -5.9302535 -6.5157847 2.5139606 2.6346724 -0.63110113 -3.9990883 0.7116475 -0.07877232 4.7284255 -5.0408726 -5.5682383 0.97993296 -3.373887 -7.990623 -4.834517 2.1618226 -2.58082 7.7416644 0.15301606 -0.4966135 3.7775939 -2.5186362 4.6333356 3.2881315 5.006413 0.87751186 0.35832718 -8.602942 -7.24707 -2.2285416 -4.091743 1.5496063 -5.1391287 -0.4544644 -0.8904949 4.196352 -4.543398 -5.4285917 4.99398 2.13094 -1.4959203 2.9034576 -1.5528492 6.9582834 6.8994403 -5.0819097 0.8134502 1.8680003 -5.5666914 0.5489954 -6.115131 0.19153097 -4.965596 -2.79745 4.2637424 -2.0869389 6.565227 -1.2708095 -0.9495722 -3.4249756 -3.1461198 10.049506 8.096599 -1.7647637 -0.5987613 -0.74526715 -2.0117986 -8.772084 -13.236583 -2.2903376 0.174168 1.1915028 3.32385 -7.8325763 -11.549292 -1.1079715 10.888339 4.7721457 6.2646837 -0.064023584 12.773913 -0.2533434 -5.18014 -14.232702 1.8309206 -3.9911423 2.0496845 6.908587	Delta(7)-dafachronic acid is a member of the class of dafachronic acids that is (5alpha)-3-oxocholest-7-ene in which the methyl group at position 26 has been oxidised to the correponding carboxylic acid. Found in Caenorhabditis elegans. It has a role as an animal metabolite. It is a member of dafachronic acids and a 3-oxo Delta(7)-steroid.
44602460	-2.0039809 1.7572005 -2.213475 -2.794309 -0.81770676 -4.5715 -4.3382816 2.2413597 -2.2024763 2.9142704 5.524324 -4.545376 1.8283472 7.3562965 5.538148 -1.583317 4.296096 -0.3045776 -9.17789 0.57387483 -1.7958856 -3.6186929 0.17488156 -5.286377 1.4964902 -2.2033856 0.55521166 7.904782 -2.0966034 -1.7774006 -1.6902283 -1.2002014 3.1525817 0.8980869 1.0890493 3.1582615 1.3527629 1.9698747 0.9448997 -1.4801971 0.52156353 0.76658684 0.5792475 -5.7392325 -0.89722276 -0.7785017 5.429104 -2.1631792 1.060388 4.735808 4.559737 -1.0413061 3.6342795 4.6314125 -1.0550576 0.18413846 -4.9987893 -4.054745 -3.5311298 -2.455941 -0.33924386 -0.87435913 -0.44156632 2.4249637 -2.5547326 1.2714987 0.2745363 -0.16215332 -0.58922565 3.487825 2.2296925 0.9852867 -2.7920213 0.63315505 -1.588464 -1.9440123 -4.2056394 5.5011387 5.4401 3.3223162 0.10728422 -2.342686 -1.2522976 0.12387606 -0.33451867 -0.48568556 0.51717395 -3.4339457 5.529815 -0.61988556 -0.7880794 -4.1623263 1.5385274 0.57114655 1.4313217 1.2618688 1.0102665 0.69844794 -4.45715 -1.0442586 -0.2502196 -4.090313 -6.0326037 -2.38746 2.4912734 1.1328555 0.16622196 -2.8294542 2.8160722 -1.8141009 -2.1671262 -2.2804883 -4.57395 -1.4476669 3.930748 -4.333171 1.6057212 0.5845389 1.8636199 6.9708576 2.5675771 0.29018927 -1.0698414 0.22965166 5.712362 -6.1873317 2.9973555 4.5676084 -1.4990054 2.2963161 3.7563477 0.81750065 -7.520233 1.0779954 7.0818167 3.1128438 -2.9962502 -3.089408 4.7308416 6.4280667 -4.3283334 -1.272545 -1.6514463 5.0062647 6.9283595 -8.499996 -1.013386 -0.61784714 -7.081814 1.5114944 4.9253783 -3.1647735 -12.54009 3.5415049 -0.40735945 0.9994815 4.1107864 2.3764746 2.2055073 -6.574775 -3.7404232 0.61641335 -1.5580148 -4.5679684 4.4850774 -2.0400121 6.293595 4.464313 -2.9461195 -3.0066848 -0.3746308 2.6796298 4.3217177 -0.18299405 0.6100841 -2.184519 4.4872484 2.2475433 -4.500984 -0.30683583 4.9471726 -1.3993514 -6.3547964 -2.2004304 4.327017 -1.1292925 -5.8193464 1.9255133 -1.6267996 0.9211129 4.493184 0.7993188 0.9475829 -1.1704361 -3.8033504 -0.1807664 4.3256617 -1.1936048 -1.1814317 -0.11146069 2.12924 -6.5684414 2.5610697 2.281556 -0.88287073 -0.2612276 0.9388946 -2.824017 4.6988616 1.0235751 -2.5781896 5.5755615 -0.027089015 -1.663138 3.8600476 0.4763134 -0.74074614 1.952212 0.5140837 -2.7600603 1.5056344 -3.0925097 -4.1349235 -0.79776716 -6.092529 1.0274612 3.6890783 -0.73266906 0.91702986 -2.4284258 2.6599276 5.3834195 0.9183251 -1.7690251 -1.858121 0.15389434 -1.9868071 -1.2049934 -0.3980902 -3.2412584 0.64493114 -2.5591547 -2.0383365 -1.0301733 0.07112411 -0.033790737 1.8258318 0.030493822 -2.8436809 3.2355556 1.0255088 3.9165766 2.371408 -0.11933872 -2.3195987 -1.865605 2.1653776 -4.6924605 0.7800665 -4.418891 -0.91062456 -5.007718 -5.5033765 2.8056762 -5.2745123 1.48154 -0.3855859 2.5210698 1.3507613 3.2877789 1.9109085 -2.4303048 0.9425329 8.598805 5.7813125 -1.741681 2.7060509 4.9972696 1.7532284 -1.0079186 -7.961596 -2.6151543 -5.3411117 3.4200084 4.0856266 -4.011048 3.350136 -0.035976067 5.901901 1.8806002 2.8043475 2.1561604 5.1852584 -0.62262416 0.86389136 -3.4523416 1.8457166 0.10113024 1.6403872 2.3830557	2-demethylmenaquinol is a polyprenylnaphthohydroquinone that is naphthalene-1,4-diol having a polyprenyl substituent of unspecified chain-length at the 2-position. It is a polyprenylhydroquinone and a naphthohydroquinone.
70678950	3.8466434 11.703229 6.2986593 -12.299525 2.9099505 -16.576725 -5.6842136 8.603905 -3.8373437 7.6109595 10.126568 -14.36158 -0.4878681 -2.629013 -0.94921386 -7.8555923 1.6977942 7.6596284 -25.74349 3.032008 -9.8470545 -10.321593 -2.3978932 -23.123104 -8.675831 12.62543 1.2692492 17.19951 -9.636111 -11.998322 2.5611959 -9.304428 -1.6809541 12.899478 20.008247 9.743376 -9.993561 26.911985 -1.7538782 11.81327 -8.759738 -13.739993 -2.424406 -4.9878674 -18.131609 0.09784144 -4.5678616 9.231455 -2.1900282 19.746994 15.490666 6.0628953 13.872929 8.952737 14.061907 -12.0208845 0.8423519 1.13183 -0.7851963 -5.939521 -2.1716533 -21.376915 1.2652636 23.519693 7.577515 1.2252767 1.0693592 -1.293932 7.5998874 -7.233439 0.3347069 -0.1923213 -11.856067 12.075482 -3.826764 -1.3707204 -9.532426 16.149418 2.204947 4.352318 -14.436084 -5.4545307 -1.1037024 13.279892 5.9390607 -0.64817667 9.765907 7.3550644 23.96689 -13.756189 4.770272 9.78011 10.555796 -1.4038666 0.3269415 -4.5012865 7.448394 0.7600947 10.028351 10.453649 12.911889 7.079921 -13.874473 -1.5293963 -12.356739 10.64052 3.2626781 1.8428646 6.5050936 17.155846 -9.817744 10.794935 -12.663493 -4.4260263 7.4166036 -3.327047 -6.7096744 8.878207 15.03765 18.033651 24.369123 6.548628 -14.244838 -3.127037 9.958598 -34.895954 19.020601 22.705246 -2.9681592 15.937661 19.180084 -10.532595 -11.170308 13.67238 21.92488 -2.0994005 9.395757 4.5480456 28.429235 6.5766544 -15.368175 1.9981104 1.847045 8.886236 27.922478 -29.42349 -11.698154 24.85753 -19.8772 3.377932 9.201081 1.8397479 -15.815572 6.1385508 -9.062424 9.365491 17.157743 22.285725 34.40579 -4.41914 -26.108604 4.8972316 -12.286347 -13.547571 15.78785 0.747572 22.205914 19.396389 -12.726636 13.514597 11.570654 19.241917 -0.010393809 1.1390074 -5.554636 -0.39433324 28.59002 13.064322 -22.058817 -21.629944 -2.0477674 3.4701576 -12.52488 2.8380673 12.799896 6.340779 -2.117202 -1.8559992 9.943588 14.194846 6.241545 25.210566 -2.891586 1.4192984 -0.09710905 5.103521 4.2160864 12.956693 9.720225 4.2284994 -11.548407 -1.389057 8.258497 11.468376 5.4813237 -13.110089 0.24366176 0.5695599 0.08707051 5.299939 -7.7121577 -2.232681 6.1461515 -18.333384 -1.592113 1.5113792 -11.555471 -4.046358 18.879704 -8.776739 -7.042379 11.004014 -10.280313 12.858034 -33.17291 0.93831223 -13.327126 1.9034231 -9.177951 13.220646 3.0228903 4.992464 -7.775918 -9.163411 1.2517304 2.2034228 26.200167 -0.23446994 -14.420661 -2.2573543 -3.637859 -5.7231274 5.332785 -5.3473463 8.749793 6.93569 4.201286 -6.5620008 -7.297059 13.868089 12.010064 -0.6971542 -5.321335 4.0878005 7.137259 -1.7606604 11.584046 -19.239626 -14.558547 -5.763245 0.7904412 -12.642741 0.44990394 -8.018334 11.35911 -2.4595447 4.091449 -8.8674 16.672184 -6.8845897 -9.243196 -5.9535394 3.077308 5.145496 8.146764 27.739325 -7.468744 -10.636089 16.152061 -4.5122623 -8.427698 -2.1090643 -5.256432 -4.1828337 19.263134 5.3996954 0.88041675 -6.733962 16.078022 11.669618 16.003565 2.6387148 18.729053 -1.288482 9.818938 -17.333984 8.846556 -2.509151 9.776401 10.729762	1-oleoyl-2-palmitoyl-3-alpha-D-glucosyl-sn-glycerol is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are oleoyl [(9Z)-octadec-9-enoyl] and palmitoyl (hexadecanoyl) respectively.
25203832	-0.004370548 1.5183738 -0.08205712 -0.437912 -1.7666909 -5.5453453 -3.360303 0.7416979 1.6938691 3.911903 -0.133492 -1.5330104 -1.0879916 1.9694741 2.7060347 -0.6381992 0.4131152 -1.1177464 -3.2696118 3.4774845 -4.0578947 -5.516037 -3.336231 -2.5976307 -0.56154156 1.6943587 0.11657523 1.8394747 -0.21053985 -3.0299456 -1.0760219 -3.094007 0.76914454 3.0787122 3.6873558 1.3373761 -0.52095205 3.266457 0.13059163 3.0716026 -2.9395869 0.5361326 2.928355 0.23018649 0.78011 -0.6628118 1.4307888 -1.6405753 -2.4913316 3.278098 5.9567995 -2.346828 4.6161413 0.8327523 3.3701453 0.4937727 -0.8760493 -0.6243845 -1.9922177 0.58924925 2.4485455 -3.207287 -2.3055973 1.7512804 -2.2423296 0.004272893 0.012071729 3.7502692 -1.432908 -1.0687208 1.2206643 2.7705567 -3.6952226 -1.5710825 -1.4670362 -2.1905956 -2.937579 1.1486003 0.5974277 3.5460043 -1.6021866 -2.641857 0.8340121 1.3335726 1.4400625 -2.821553 1.3273838 0.8006573 1.4791666 0.18871301 -0.3749985 1.1794926 0.18362515 1.4722953 -2.1398602 -0.2169201 0.1887832 -0.11030945 -2.9729018 -2.7268476 0.88718796 -2.026022 -4.060024 -0.61928034 3.7969863 -1.3539929 0.7182886 -2.7083392 -0.7133801 -0.056519113 -0.9500453 -0.49684256 -1.1319436 0.7029653 5.1439776 -1.5409464 2.1008017 -0.33305264 3.9569159 1.0609574 3.7795248 -1.8774925 -3.1329737 -1.8647207 2.2078185 -3.8990326 5.2044816 1.6938742 -2.4849951 0.8177338 3.3197432 3.0744364 -3.3762171 2.1668968 4.84229 2.69962 1.623334 -0.5929277 3.3569355 3.4663718 -0.1405718 -1.1766653 -0.5639329 1.7458878 4.435461 -1.5783772 0.2535771 1.9112586 -1.4543744 0.8008294 2.397291 -0.6934487 -4.912269 -0.92975223 0.2822925 0.84405583 4.8912606 0.60989285 1.5053663 -0.8289994 -3.8560662 0.76421034 -0.89982593 -0.050575152 2.134365 -3.63514 4.504559 1.5067823 -5.512614 0.044991434 0.5657 1.256665 2.4460397 0.4822176 1.7363718 -0.68844724 0.8991177 2.6955845 1.6399047 -0.20657933 1.5798591 0.95928484 -2.603513 -1.7916919 0.7646556 -3.9125292 -4.848211 0.68327826 0.80090463 1.72519 3.670317 1.6246691 -0.55051893 1.9617504 -2.955406 0.62765235 2.2163591 -0.36449388 0.82854754 0.7635693 -2.0358565 -3.2827597 1.4120517 4.2982 -0.02064721 0.10104576 2.9065914 -1.2750945 2.4399068 3.1657913 -0.10999806 1.2707089 -0.6513058 -0.5359763 0.2716928 0.3473426 -2.9668763 -0.29122457 0.8748828 -3.877849 0.35653126 -1.7961 -1.0954624 1.6362082 -2.5753477 -3.3640313 -1.0593675 -0.05628743 -0.80844903 -0.6609277 1.0373571 3.0992987 0.60091895 -1.3135213 0.8545004 -0.2514834 2.9355128 -1.2708805 -0.95791775 -0.77094716 -0.8282891 -1.117717 -2.18234 0.42581755 0.28239512 -2.9516363 -0.15469748 0.71578133 -3.1343946 -3.1239522 2.4480934 1.3577201 -1.2594857 2.0897326 2.224042 2.1152692 2.2362304 -4.488195 1.4265403 0.30425644 -2.014606 -0.6646509 -1.6780932 -1.4105674 -2.21038 -1.199695 0.9557366 0.4381293 1.1677743 1.4174333 0.6464431 1.4019883 0.8180572 2.7762601 2.440653 -1.6181958 2.7071197 0.24486618 -0.7008779 -0.011069581 -1.2341015 -0.73496336 -0.02189812 0.74423504 2.4182193 -3.2014887 -1.0585707 0.05518271 0.5636169 0.703142 1.3620039 -0.70043105 3.6476147 -0.93111944 -0.70245683 -4.9007583 1.2568268 -1.7933673 1.09837 2.447258	(2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion is a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is an enantiomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid.
5280528	2.12655 6.749684 -1.189149 -2.656023 -0.68748546 -6.0798407 0.85114086 5.058243 1.1676534 5.4046063 6.3085947 -3.421886 2.006762 4.4299183 2.5385988 -3.238674 3.5365489 0.26173067 -10.767696 1.3876671 -1.9956467 -5.764036 -5.992405 -4.3615694 -5.4716353 -1.1442152 0.5304569 9.460705 -2.9990883 -3.311182 -1.482163 1.3969452 1.921706 2.097876 8.189326 3.21302 1.6740229 4.427884 -0.2648018 -2.6354475 0.44967058 1.6236832 -2.1452615 -6.5017223 -7.0313663 1.9425349 2.5074291 -0.2534576 -0.24832878 1.8076975 7.5459533 -3.3121417 5.030215 6.0162525 6.422203 -2.5956786 -2.4602177 -1.9281843 -4.2337875 -6.186436 3.3064325 -3.9337056 3.799696 9.371916 -3.292815 2.5855148 1.6225214 -2.4682071 6.153659 0.76132095 2.8172052 4.456857 -10.346591 3.5582952 -0.07882917 1.2968876 -7.427643 3.607689 1.997375 -2.148982 -3.0678449 -1.5441213 -2.418311 1.023865 -0.71856433 -0.36645693 4.4741964 -0.7462829 5.514873 -2.1583173 -1.9200972 0.33144298 5.9099483 0.46473637 -2.364674 0.5000132 7.664636 -1.8458347 5.1602244 -1.2702129 5.758835 1.8763064 -6.2420506 -3.0424402 -3.287494 0.5708729 0.07796596 -1.2625911 4.712774 5.8562746 -5.032142 -0.7355536 -5.699076 -0.78177035 2.0936675 -2.18656 -2.8213878 0.7294531 3.8895273 5.6887918 6.2313957 1.6768727 -2.759965 2.9154162 1.9317411 -9.495736 8.387137 7.0545473 -1.5124753 7.4681196 3.6866794 1.2518796 -8.401146 6.029797 9.529637 -1.2291279 4.15522 2.4555042 12.66841 7.047667 -2.7849882 -0.40630597 -2.3636642 5.268173 7.4622602 -13.849124 -1.4666566 7.094507 -9.941351 2.9137304 1.091665 0.7924202 -12.095288 2.870489 1.7134287 1.7589277 6.9100246 10.195684 10.592777 -4.8322277 -7.7928424 2.1405227 -6.890937 -3.9807854 1.7474678 -2.5143268 6.4732723 4.7637997 -6.3192616 -0.061574064 5.0797353 8.744129 2.2998295 0.20484075 -4.36885 -3.174279 10.9045515 5.7408805 0.30663675 -1.5191586 -1.8433667 -0.28203574 -5.318365 -0.9209542 5.8719645 1.6815066 0.004657969 -1.5239913 0.0918093 -1.2396139 2.106421 8.834389 4.5705147 -3.128096 0.008856252 3.0775208 5.766299 -1.1732923 -2.468555 1.8747402 -3.7681546 -1.3474555 5.6482825 5.387185 2.0563662 1.1261846 0.5554832 -1.7234486 3.2687798 4.3276196 -1.8461899 1.509196 -1.1441286 -3.6915503 1.154424 0.31901273 1.119417 2.1242917 8.055041 -0.21027878 -3.002326 2.6245944 -3.3937812 4.1564445 -5.6327605 -0.16899827 -3.4805024 2.1923592 -0.42738083 0.514524 0.6539566 3.831748 -2.8762841 -2.2226644 -0.10395798 -0.66998744 3.8636856 -4.4617124 -4.340783 -5.407178 0.31237468 2.968503 0.5924655 -3.3104753 2.4780412 0.85314643 -1.8074095 -1.1752253 -0.22713958 2.4564028 1.7762845 0.32330978 1.1553792 0.72255844 1.1622125 0.13289246 0.81241095 -6.4902415 -1.8590742 0.068272784 -2.1987917 -5.3938494 -2.3319247 -1.1453733 2.1161788 1.6938117 3.4256735 1.1551968 1.9196401 -2.7803462 -1.9757618 0.7310308 4.2102532 -2.650148 4.049055 5.889451 -1.8300503 -4.318566 1.9580396 1.375082 -2.410586 1.8718994 -6.462071 -1.2297897 3.3479338 -4.6335588 0.9493672 -1.705631 5.3138 1.936377 4.6329846 -1.7477652 3.609894 -0.48979962 -0.050633773 -4.296867 -2.5827103 3.7954237 3.3709557 3.4900668	Neryl diphosphate is a polyprenol diphosphate having neryl as the polyprenyl component. It is a conjugate acid of a neryl diphosphate(3-).
70788988	-4.018847 11.489463 4.3833485 -3.7841413 -4.6015515 -27.864613 1.4689846 -1.0116849 13.728672 7.155568 3.4355478 -6.2938 -9.973263 4.4403086 4.6666026 -1.5460994 8.191132 -10.885896 -30.87304 15.186913 -7.9289656 -24.502636 -16.060846 -8.654512 -9.85577 2.6701283 7.0493355 11.479551 0.9578679 -11.543237 4.7364907 -7.3421307 1.6927875 13.876267 20.54008 3.5805514 -7.5309114 14.720777 2.2013586 1.4975575 -14.125385 9.651586 1.1847751 -1.43306 -6.2685432 -0.5463045 -1.5367473 11.188006 -5.4165344 26.506136 13.710391 -3.803904 13.512942 6.178536 18.86364 1.5881017 -2.716775 16.584206 -4.487025 -4.6571965 9.2522335 -11.285769 4.2721586 12.897974 -11.17501 0.4275224 11.206453 3.6531665 0.93756247 -7.6967 2.0880382 7.184084 -18.754082 3.669015 -1.2646489 -7.319467 -22.999937 13.846329 2.4344113 5.915705 -15.780941 -11.671597 -7.4895086 6.461388 9.805741 -7.473838 11.275468 5.067133 14.70812 -2.5698037 -1.4097408 -0.64530265 -0.42429188 8.77117 -3.6736872 0.07766758 13.394811 1.6630591 -3.0582707 -6.0280247 14.935222 -2.6924512 -19.470503 -4.3537936 9.912296 2.4869828 -6.6522703 1.780283 0.78359944 10.914019 -10.183324 4.3984013 0.27685297 -1.9021097 20.47336 -12.619877 -6.1313415 10.293444 14.13962 11.855442 9.042926 4.9074903 -14.210342 -5.632317 12.001235 -24.289772 21.932518 16.455767 -14.844155 13.18291 1.4698166 10.038614 -23.498703 23.54465 29.665154 2.6906385 3.5809898 -2.946337 29.411873 18.49173 -9.772569 -2.4479034 2.413046 8.869052 29.127432 -18.670736 -10.094816 22.41828 -15.236092 1.1771659 6.3090477 7.6282525 -17.142374 6.9010262 4.97803 5.9703574 26.180243 15.706821 28.00139 -7.697806 -26.931025 -0.7852817 -13.515259 -3.2149544 5.6478543 -5.250205 36.987885 11.159176 -19.294067 1.7643301 10.858339 16.463017 13.044944 -2.1039042 -6.0527015 0.24095358 25.665842 23.56684 -7.294919 -5.4878654 -11.928816 0.51136655 -16.39468 4.6176176 2.6653256 -1.3315266 0.4001618 -6.50669 7.100949 0.79234433 12.172041 9.590587 6.456987 5.0791893 3.2075548 9.426152 8.554726 3.637681 4.660396 2.4698052 -1.841847 0.058231227 7.402428 18.133547 6.7664213 -1.7267555 2.4595008 -0.35425395 1.8506956 10.048582 5.4855027 -3.5816176 -8.189187 -4.028539 -3.0094066 12.060661 -5.719733 -2.2441096 10.234404 -4.189317 -0.8983876 3.4046233 -5.4850574 15.551641 -11.844396 -9.990641 -12.007753 9.596427 0.9919361 10.618785 1.5440938 5.340411 0.29590315 -0.5347184 0.596035 0.9965625 12.213894 -0.35915563 -21.003632 -12.3223915 -1.1131049 1.7338 -1.4061751 -4.218451 11.156973 0.005447313 0.8964875 -6.7985773 -6.1001983 -1.5443429 8.562375 5.160917 -7.752355 8.7114935 5.836169 8.720071 2.479105 -17.252846 -6.314526 4.7656717 -7.228402 -10.509723 2.569274 -2.3220322 2.0207274 -4.06907 8.844084 8.005739 15.90855 -6.9847746 2.2580018 1.1744734 0.11155968 4.5748677 20.558372 18.525133 -4.817254 -8.967862 8.205427 9.083709 -3.0608165 0.29009926 4.4091353 1.7585123 14.201309 -11.298735 -7.4940305 -2.8872654 16.41296 3.8174212 13.299603 -12.09 27.207851 -5.7823205 3.133796 -26.138893 -4.6274548 -5.4927697 13.254618 8.352428	Alpha-Neup5,9Ac2-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
235719	-0.020273946 4.762002 -0.8593521 -3.5835037 0.71204615 -7.163605 -3.0794094 3.3732996 -1.5757213 1.5925165 6.19627 -6.848215 1.0499936 3.0476515 1.4243622 -0.9477136 -0.677181 0.16132417 -7.3915005 3.9589884 -5.5284715 -5.3527102 -1.2258271 -5.0369215 -1.2718859 0.65239286 -0.18430422 3.3184817 -2.75567 -3.3348885 -1.5552683 -2.316844 2.8073227 2.4142816 0.42681333 4.067573 -0.2795723 3.5808737 1.1916305 3.2978063 -2.9038005 -0.962507 -0.13979323 -2.0700955 -2.113082 0.6986596 4.189225 -1.4289614 -2.5669482 2.9880478 4.9160724 0.5150249 0.7591256 3.688273 1.077808 -0.4075039 -0.832772 -1.3320999 -2.8741426 -0.67939204 -0.9868953 -1.7957052 1.4167895 1.6774335 -1.2809054 2.5716171 2.5931637 2.1499405 -0.7151902 2.2215896 1.8345674 -0.2477077 -0.9879333 0.9824154 -2.5569372 -2.9734411 -1.7839258 3.3033745 5.1396103 3.1594412 -1.4564043 -4.6257796 -0.83527565 0.58544457 2.1188831 -2.9083378 -0.4260043 1.546664 3.9134383 0.34446836 -0.6050662 -1.8924359 -1.1050302 1.3711393 -0.74622035 1.6265731 2.354665 -1.7543288 -4.5334053 0.5366362 1.0016584 -0.14259876 -3.6218925 -2.3891773 -0.2717876 -0.96842533 0.1462569 -2.4057524 2.2461674 -0.42997205 -4.3557534 -2.3951554 -2.5020459 0.065248705 2.2594945 -2.1604967 0.24782808 0.1394656 1.9462281 4.4234557 2.302631 -0.13972199 -5.6421995 -3.7527862 4.771476 -2.9613717 4.062194 5.752909 -1.5291016 -0.29948723 2.255967 -1.120912 -4.886283 1.6771206 4.0752125 2.596535 -0.64643973 -4.3123126 6.280639 1.1402901 0.36984897 -0.38338533 -0.13606909 4.0386314 8.388012 -5.2216554 -1.3546399 4.5999384 -3.2321575 1.1721288 4.813372 -2.6362822 -6.63964 -0.5340035 -0.6278124 2.337798 5.1823697 2.1197016 0.07764764 -1.5589925 -3.3434613 0.42810795 -2.5274203 -2.4180768 3.0791974 -3.9498212 8.334823 3.2905645 -3.321744 -3.5126052 0.66485965 2.3161821 4.30401 -2.7017913 2.2392893 -1.552693 8.966374 2.4602368 -5.034711 -1.5447786 3.955947 -1.8821912 -6.4881563 -1.5671955 3.120774 2.1803415 -4.4732194 1.7786205 1.1167973 0.9806545 5.526579 2.9966338 0.5552367 -3.1609726 -6.252327 0.524122 1.6698678 0.097908914 -0.5861564 -2.4609494 -3.8531754 -5.273819 2.208204 1.855191 -0.06293565 -0.88642097 1.7732341 -1.1517683 4.297747 3.529993 -1.2372355 4.157447 -0.18465903 1.8692342 2.5418284 -0.53056765 -3.049465 1.041108 1.0245955 -1.5904261 0.25543803 -2.6763017 -4.3761797 -0.03636893 -5.2747397 -0.8762331 4.8048077 -2.766275 -0.8587738 -2.1399915 1.1579098 7.242869 -0.106611475 -1.5357893 -0.029958956 1.0617349 -1.4119349 1.0670398 1.3065848 -0.1148711 1.7536823 -3.300067 -2.2341738 0.86117184 1.4723436 -2.7622225 2.3772726 -0.35340536 -3.7170389 2.3387587 1.6405164 5.6943808 2.2573123 0.06103234 -5.0445466 -1.3532516 4.2360497 -5.43437 1.38317 -3.9629688 1.057375 -4.018002 -0.9615395 1.9062067 -2.884428 -0.48833987 1.9108162 1.7055438 3.1770475 1.8102213 0.7213769 0.41143233 2.825782 6.8526797 8.031427 -2.6756063 3.3612998 1.6335528 0.6443498 -1.1363294 -6.232451 -4.3371143 -2.9810407 3.3118107 5.6062455 -3.138012 2.3651297 0.3089956 3.4579906 -0.35655117 6.116824 0.30224797 3.6735318 -3.3293247 2.1428216 -2.5367992 1.0192795 -0.69614464 2.7909863 2.359741	3-nitrotyrosine is a nitrotyrosine comprising tyrosine having a nitro group at the 3-position on the phenyl ring. It is a nitrotyrosine, a non-proteinogenic alpha-amino acid, a member of 2-nitrophenols and a C-nitro compound.
117443	-3.1371882 1.9800694 -2.2503088 -0.61209697 2.7698207 -9.401989 -7.992629 1.2593789 0.031942155 2.7837534 5.8272743 -9.281304 -1.9468217 11.448636 5.5055523 1.7508378 4.095177 1.8802074 -11.431387 5.441821 -3.2548816 -8.006366 -8.0548 -6.3679895 -1.6269333 1.5662234 -4.24249 12.326317 0.3472866 -2.1198468 5.978606 -5.877759 5.5474133 2.510713 3.1497097 2.1514513 -0.94894886 4.6611276 -3.2063704 -4.546735 -7.5621834 2.2588637 3.615032 -1.9654849 1.7147598 -8.526471 8.8997965 -4.4772043 -0.3120805 7.873234 6.4754453 -4.5726156 7.4788814 4.3121557 0.9426167 0.9399545 -7.3637795 0.44480714 -4.119438 -0.08910391 0.14061433 -5.045827 -5.0675707 7.376735 1.4666069 -3.3067482 3.4328396 0.6908059 1.7300384 -1.5605586 -0.6031615 -1.4941492 0.70804 1.1344672 1.397719 -2.5654085 -8.82218 14.0895815 7.671188 1.7515926 0.36804014 -3.8630452 3.4302473 1.0298947 -0.016947463 -2.4580188 4.4174943 -6.2400503 13.591349 -5.8196073 -0.839885 -4.1955676 -1.4380245 -3.58032 -4.7609687 0.8240964 -0.23341869 1.0967506 -4.0801873 -2.4868283 1.633872 -7.3925614 -10.130091 -6.038007 10.682385 5.3452487 0.48431972 -4.9690113 3.9980307 5.5661216 -3.8728688 -1.2163271 -3.6637414 -0.7182176 12.840071 -6.4312263 -0.8106785 1.1893682 6.99708 6.5166183 3.7967536 2.001596 -5.369916 -0.03146285 10.851802 -14.652454 8.060247 11.123019 -3.7437842 3.338065 1.5902925 2.0159435 -9.11136 3.871922 11.692016 7.5146146 2.9668775 -3.7383523 5.4880514 7.133395 -1.2466037 -0.13112539 2.7041588 5.7650623 7.7118435 -5.8322725 -0.12837377 1.9789879 -11.116815 -0.3105044 5.3198113 -2.1562629 -11.537592 0.45120317 -1.57833 1.6276618 8.915682 -0.6232236 4.4372587 -7.1374516 -7.356815 -0.33914566 -2.9877038 -5.1495247 6.63942 -2.5019398 12.8039255 4.5741816 -3.1380394 -5.6523237 1.2779773 4.6954317 7.494314 -2.4784434 -1.3253825 -1.9963821 4.7627296 4.6373034 -6.6396027 4.074497 0.065878816 0.801968 -10.687319 -3.613659 5.7479105 0.062235758 -1.174538 0.4781361 1.7856385 1.6173792 7.3461165 -4.214684 0.30713922 2.3637657 -4.3234763 0.3982238 5.2046432 1.2665253 1.4673986 0.4101771 1.290636 -5.643567 2.380328 5.4032416 4.0608597 -0.7072254 -0.7013233 -2.5043607 0.7033782 2.9169302 0.89002264 1.1293128 2.6079323 -5.827586 3.8030157 5.333462 0.31847128 -0.059218034 -5.205269 -3.698195 7.1719255 -9.8262825 -9.288945 -1.9903046 -5.667368 -4.155358 4.085581 -2.799513 0.47610602 -3.9221883 3.546311 4.159141 5.773399 0.33329132 -1.2029598 1.4112322 -1.475746 4.4101553 -5.063335 -1.9351678 -0.096457064 -9.569572 -8.674222 2.5533533 3.2281907 -3.9164803 4.644253 1.2443802 -7.488563 -0.952589 5.3671184 8.644304 3.3807616 3.3724728 -5.3510637 1.0079184 5.612382 -8.2076 -4.104465 -7.593737 -2.7871912 -6.9431705 -3.5779078 2.7112868 -9.761502 -1.6987863 -4.061796 1.0799972 2.4229124 5.968956 0.3588031 -5.377828 -0.030403018 7.2112274 14.114783 -3.8767688 2.2686155 3.9445996 -3.0291152 0.83468294 -12.68646 -6.205219 -7.0365787 9.805714 6.940006 -7.049522 -0.090082705 -3.2468495 10.291659 0.41907564 1.0059448 -1.2609174 11.457457 -2.4791367 4.277645 -9.394915 1.2484963 -5.0505557 0.9186286 7.573167	(-)-cubebin is a lignan that consists of tetrahydrofuran-2-ol substituted by two 1,3-benzodioxol-5-ylmethyl groups at positions 3 and 4 respectively (the 2S,3R,4R stereoisomer). It is isolated from the leaves of Piper nigrum and exhibits analgesic, anti-inflammatory, antimicrobial and trypanocidal activities. It has a role as an antimicrobial agent, a trypanocidal drug, an anti-inflammatory agent, an analgesic, a histamine antagonist and a plant metabolite. It is a lignan, a member of benzodioxoles, a secondary alcohol, a cyclic acetal and a lactol.
10904041	-2.1901503 9.380757 3.8936353 -2.9747894 -2.0063329 -15.012638 -2.887429 0.70590454 4.427884 2.189261 2.8370414 -7.2385225 -6.6980753 5.776377 2.0445988 -0.21306762 1.2967603 -4.9125876 -18.889776 7.654528 -7.290807 -10.584659 -5.9537787 -6.1724243 -6.381298 3.8763165 2.0832593 4.564695 -0.64268476 -8.072632 2.2264073 -3.8616555 -0.6230116 6.936642 11.798082 3.4273224 -3.823278 7.8367963 -2.193256 1.4114926 -8.18013 -0.28609666 -2.311913 -1.1565521 -3.5878515 1.5570751 -0.35215762 6.299175 -1.722913 14.262489 6.359597 0.23056953 5.9961166 0.99861556 8.879019 0.73134595 1.2157106 6.971158 -2.8085828 -3.0742733 1.3181789 -8.331442 4.796234 6.4038467 -3.1477816 -1.200821 4.611388 1.4667034 -3.0283518 -2.8890984 1.4402653 6.2436876 -5.8235216 2.7273812 -2.6435876 -2.3867717 -9.000456 7.007303 -0.175208 3.1382556 -5.928309 -5.8193254 -1.2458851 2.6924684 4.248684 -4.3644695 7.964045 4.2963696 9.012745 -1.8590997 -0.75235206 -4.340522 -0.08760923 1.0511206 2.2341847 1.8159212 3.3640227 3.3971264 -2.0954094 -0.38940907 7.1423907 0.44289878 -8.686322 -3.806569 4.849146 -1.1642516 -3.1602094 6.412381 0.63177645 1.466893 -4.129086 -1.0673791 -0.80134416 -2.6533535 9.33148 -5.776041 -5.7343173 4.0646663 6.7756524 6.17538 6.3651314 4.2142534 -10.744725 -1.1013623 3.1503015 -10.172743 9.39991 9.302367 -8.246272 4.745892 1.7398124 4.3694654 -7.5023346 7.939499 14.373813 0.35087052 0.8633842 -1.7505684 13.450633 5.3929777 -6.80007 -0.57818496 2.285392 4.198184 15.342397 -8.502404 -4.035581 9.338515 -7.017368 2.2350345 5.607691 1.7449903 -10.092291 3.4961436 0.9494651 4.444948 10.930381 8.140232 13.365181 -3.7485588 -10.523798 0.45740005 -4.439436 -3.3840902 4.6671014 0.35631645 18.351902 1.6452985 -3.842219 3.8668947 3.8511004 9.512842 4.952048 -4.318044 -4.144501 2.0184536 11.944999 10.594577 -4.0516853 -6.025123 -7.223116 -0.37782508 -9.097706 2.3502452 2.8982008 -1.8902138 3.1860635 -3.7852125 4.4250326 1.8785746 5.0072637 6.159806 1.0081016 1.5627174 1.9651074 5.4496393 1.9712037 2.470308 0.65092987 -0.6989845 0.6376264 1.9720105 5.012428 6.730585 5.768301 -1.3481071 -3.7828913 -0.16478258 0.97607434 3.3702867 5.174617 -2.0993109 -3.8816595 -0.5454484 -4.196194 6.314601 -2.791682 1.5251756 6.3278036 -5.7945924 -2.1194105 -0.48377118 0.9803468 6.9031396 -5.9054003 -4.957141 -6.4953446 3.237789 -0.8672752 4.889178 1.0229876 2.5847886 0.4461245 1.2619494 1.6527578 -3.8930507 7.058403 0.8264806 -9.869343 -5.0616407 -2.0555997 -2.2120214 0.9796984 -2.6430674 10.315913 3.1702187 -2.4916127 -4.325868 -1.4290498 1.8805231 4.6976647 3.3709588 -2.1496038 6.169674 4.302259 1.70264 1.6649407 -8.714882 -4.997309 3.9235287 -1.1604737 -4.6432085 1.5403998 -0.87577486 1.5372028 -1.0704663 5.622255 1.6365669 7.5975947 -4.0613036 2.2261362 0.037702486 -4.403541 -0.88097966 12.553974 13.059629 -1.6128142 -6.234431 4.4844503 3.6977742 0.5770484 -0.68326986 1.4474602 0.9881152 11.474364 -4.2591596 -4.9960284 -0.8694954 9.912415 4.0303974 3.580846 -3.0006022 13.888351 -6.5064387 1.3945866 -10.889742 -3.7342956 -1.1341323 6.0567656 4.075848	Gentiobiitol is a glycosyl alditol consisting of beta-D-glucopyranose and D-glucitol joined in sequence by a (1->6) glycosidic bond. It derives from a D-glucitol and a beta-D-glucose.
638152	-0.3141046 1.8851784 -1.3085264 -1.2367711 0.52143043 -2.948771 -0.6427984 1.7426125 -1.0093662 0.11451355 0.6830966 -3.255474 -0.50875664 -0.48852044 -1.8774278 -0.4248071 -0.72603106 -0.7696471 -4.4689445 1.8780109 -1.8824015 -2.5772429 -1.5838175 -2.0806854 -0.5566487 1.0517638 -0.27182877 0.36757195 -0.8549753 -2.1989467 0.45750505 -0.829809 1.2423279 2.140963 1.3899035 1.0961751 -1.5268996 1.9988924 0.58363926 2.1629584 -1.0365502 0.09436083 -0.82549894 -0.24852657 -2.9002862 0.41746473 -0.862552 1.2254571 -1.0418011 2.0616949 0.6915605 0.565682 -0.54458135 0.79347634 0.54753053 0.28144372 1.1293113 -0.12016636 0.024108917 -1.9628413 -1.1680031 -1.4790744 3.0297756 2.6360836 -2.2964153 1.616838 1.5084984 1.6145036 -0.8212806 1.2766787 1.0357572 1.8906677 -2.130458 -0.36261812 -1.3962723 -0.42935628 -0.81856847 1.2012874 0.20756346 2.8466532 -2.7459335 -1.1498286 -0.41902173 1.9646871 1.4351705 -1.8782245 -0.379085 1.722498 2.214579 0.09875344 -1.0213971 -0.15723951 -1.1400183 1.5780164 -0.94954455 0.7280717 0.010126308 -0.8952834 -1.128864 0.9547696 1.6079326 0.7286493 -0.8228114 -0.97496593 -0.32142562 -1.0422266 0.00049880147 0.4563095 -0.37871116 0.15383215 -0.8777527 -1.1684479 -1.668073 0.12432002 1.0567575 -1.0807083 1.2220278 1.023723 1.0977213 1.8558509 0.014428079 0.51618755 -3.198175 -0.39615107 -0.14137477 -0.9873457 2.6857638 2.4774382 -0.78593016 -0.4525053 2.6621432 0.42731634 -0.81252545 1.6667163 2.3778641 -0.061405137 -1.2333122 0.4907692 4.030678 -0.10113251 -0.109849334 0.32373318 0.41891858 1.4685211 3.6573942 -3.002869 -2.1919696 3.1882403 -2.0200315 1.0056503 1.5084071 0.108435676 -1.5198092 0.8677597 -0.29677817 1.9608657 3.6411905 1.8454105 1.3857597 -0.6616941 -1.7517569 -0.22712019 -0.77816564 -1.9385351 0.2542525 -2.2174025 4.218685 1.3749013 -0.18787265 -0.04935003 -0.55195105 1.0968412 1.4011445 -0.6190811 0.050848693 -0.690768 4.418124 1.5789262 -2.8605855 -3.6649194 1.4190471 -1.3833611 -2.66946 -0.64443904 2.8647988 2.1891766 -0.34566414 -1.2326063 1.9566145 0.9392136 2.9051335 1.9818773 1.1913912 -1.8275503 -1.3638043 1.2071189 0.226635 1.150884 0.74834645 -1.4245348 -2.4665666 -0.9399767 0.73114866 0.6937665 0.49875104 -0.42530197 0.91821396 0.17670214 1.3710086 0.8854272 0.41155756 0.4915486 -0.27517498 -0.19218715 0.90116954 0.9578587 -1.6246083 -0.4226234 1.5743523 0.07658832 -0.7441164 0.5925201 -1.2756056 1.9183526 -3.9107013 -0.49467194 -2.646229 0.12395626 -1.9917511 1.655404 0.015695933 2.305038 -1.9838158 -0.5733319 0.36090901 1.1396625 1.8779573 0.035291273 -0.46795195 -0.83211154 0.3062791 0.4056986 0.13670342 0.6312345 0.6084816 -1.8848869 -0.70585847 -0.79970956 -0.9383144 0.23715523 2.053711 0.9643065 -1.0910974 1.2317528 -0.64425147 0.4248635 1.5686839 -3.2220068 0.8885805 0.48728207 0.05250551 -1.8197676 0.24218959 -0.3420544 1.6451273 -0.20250183 2.7602296 0.5101211 1.6720531 -0.87591076 -1.4970057 0.8267946 1.0254701 0.9422986 2.4273448 0.29683682 -0.51469356 -0.89793557 -0.60612476 -0.4731817 -1.7340305 -1.910018 0.5021251 0.013176307 2.4791765 -1.6954554 0.69577557 0.92747825 1.1243833 -0.6515164 3.4044633 -1.5298153 2.02083 -1.3354588 -0.5298811 -2.8177142 0.1475477 0.10202964 1.2264752 1.374695	3-amino-D-alanine is a 3-aminoalanine that has R configuration. It is a 3-aminoalanine and a D-alanine derivative. It is an enantiomer of a 3-amino-L-alanine. It is a tautomer of a 3-amino-D-alanine zwitterion.
91849291	-1.1593974 5.895753 3.6875129 0.46778613 0.93235266 -15.63165 1.3207068 -0.6035774 9.769867 2.8135774 -1.1890693 -4.50756 -7.0985003 6.046139 3.5767946 -1.486318 3.8300624 -5.8731456 -18.688925 8.293314 -3.9128006 -11.30714 -8.18602 -4.053367 -7.47331 2.2868626 1.2948934 3.9864438 1.38675 -4.4464507 1.3000153 -0.6268061 2.8790653 6.561659 13.141347 0.07490082 -3.57712 7.136884 1.8706973 -0.061340384 -9.253104 2.457375 -1.2121489 1.377716 -2.2834508 0.6398238 -0.27584115 4.552631 -0.68964684 15.465731 4.950172 -1.9802952 7.0521383 0.0152523 11.074189 0.63596785 -2.9398205 6.5312047 -2.2994797 -1.2194037 3.0202856 -5.798463 0.38416344 4.1649475 -3.9408927 -0.65808725 2.523142 3.4736001 -1.4944353 -6.537246 1.1541282 3.7094626 -5.8660674 3.7598264 1.1680344 -4.37785 -11.304816 8.883671 -1.7398968 1.2929865 -5.502096 -5.754895 -3.4743772 1.5955082 3.0904622 -0.8247643 7.5504546 1.9944205 5.197513 -3.0855474 -0.571134 -1.0688121 -0.053636387 1.6020775 -0.4161209 -3.722245 6.777851 2.6648254 -0.09671653 -2.6315417 6.3700666 -0.22144993 -10.191578 -0.20393461 7.570672 3.4234333 0.44785953 2.3756254 1.8287592 2.4258883 -5.023184 4.490701 3.9659805 -2.3641062 10.944687 -7.186545 -3.6064327 3.0540159 8.079243 5.556984 7.4467235 1.879997 -9.456864 -3.051973 3.5705757 -14.394525 10.814915 5.845585 -9.449046 6.096166 -0.46923995 3.1323695 -7.721181 10.571445 16.50948 3.5547285 4.9488583 -1.8958023 10.522424 9.861678 -5.835608 0.6833385 3.4688773 2.595163 16.642847 -4.418091 -6.5372124 11.414303 -9.40674 1.9328929 7.8835244 2.574137 -7.2879677 2.4650826 -0.6475514 5.4213676 13.315371 6.9516616 14.02246 -3.5613475 -12.806967 1.3203499 -5.7889547 -0.95111793 4.386534 -1.8026897 21.509272 5.173764 -6.4437494 -0.028382793 6.045833 8.168315 6.102453 -2.4652133 -2.0810277 1.6589465 9.201034 8.243743 -1.7574252 0.09927672 -8.242127 1.5762069 -7.9140935 -0.35787368 1.3101085 -2.9557772 3.40028 -6.92693 1.6722039 -1.5757699 5.320943 4.027891 1.4959962 4.9243765 0.6769729 6.345865 0.92926466 1.1384029 1.423604 1.1683338 0.6912157 -0.8823481 4.036938 9.125875 4.1647325 -1.0070779 -2.4321995 -0.042648338 -0.24690866 6.0500636 2.218366 -1.3605573 -6.280802 -2.7987 -4.357179 6.2058644 -1.6210015 0.6898702 4.092567 -5.80476 -1.8569258 -1.9422694 -0.085596636 7.2279353 -2.6310039 -7.770133 -7.3898606 1.0184418 4.1127105 2.081549 0.91573966 1.6018461 2.7311423 2.2144625 -2.595312 0.3831883 9.119228 -0.084600136 -9.787178 -4.607957 -3.6267405 -2.6074858 -1.6417795 -0.5101658 7.0073094 2.0843587 0.8733401 -5.521774 -1.5062253 -1.5706134 2.2941613 2.8033726 -5.0501494 4.418139 5.974556 7.2091007 -0.21895409 -11.339064 -5.9309177 2.75986 -6.073222 -4.1901674 2.1726332 0.10149707 1.2777636 -3.3369732 6.0447617 2.7121565 6.072119 -0.4494243 0.39233512 1.2960901 0.3645777 0.023700505 11.384832 11.860168 -0.23107219 -5.1829367 5.2435904 4.723939 1.4091674 -3.0444508 0.9559758 -0.62079185 7.2307606 -6.554413 -4.5546103 -3.8879318 9.0273485 3.235818 2.3219564 -4.0859647 13.387605 -0.6111465 3.4827971 -10.152789 -1.2301517 -2.8914964 5.636189 3.3162076	Beta-D-Glcp-(1->5)-beta-D-Xylf is a glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylofuranose residues joined in sequence by a (1->5) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylofuranose.
72551477	11.3339405 29.283958 6.7738814 -15.920312 6.708592 -31.160545 -10.7994 18.485693 -8.785539 22.413094 32.335297 -23.837566 5.7931724 8.593041 7.5535383 -13.006084 11.516764 10.74809 -48.37754 15.665549 -21.090334 -18.421492 -16.72383 -33.00612 -23.210386 17.989145 6.472406 34.40148 -15.162128 -20.82531 1.4418331 -7.6169076 -1.1114296 21.814762 38.013664 18.50605 0.43778777 35.994946 -1.1896653 11.989725 -9.630636 -16.175627 -8.545897 -9.928281 -31.854025 2.8052166 4.585885 3.5970504 -6.035864 17.093351 32.565804 8.272695 22.535336 19.580818 22.75597 -16.770582 0.10270408 0.4662469 -6.0213575 -19.225163 3.1548347 -27.122793 9.152921 36.257664 3.4647787 0.44493726 5.927906 1.3233309 12.090221 -10.278022 5.023719 1.8587434 -25.890938 15.023158 -2.327787 7.9064445 -20.601765 22.031754 11.3592415 9.234328 -16.345926 -7.769548 3.3033395 25.153429 5.4017234 -2.8719933 11.358685 5.8510513 33.785824 -24.03334 0.26222306 5.7001524 21.071037 -1.4794077 -8.380344 -4.332498 13.205972 -1.7706586 10.998243 13.938008 18.021847 13.5453615 -19.705723 -1.9855427 -14.321829 8.305447 3.2043972 2.6280563 15.740828 34.158096 -24.6946 2.6053946 -28.180525 -9.977066 13.497242 -1.2504377 -13.873917 13.098192 23.906578 29.055378 39.318832 1.5308185 -23.531267 0.959516 24.581972 -50.815212 40.97645 34.815655 -9.307781 35.43469 29.224482 -13.916703 -23.354239 23.425428 38.293755 -7.0143576 16.086552 1.5805815 43.97628 20.035572 -8.13991 -3.9027874 9.550183 22.917969 41.18411 -46.552113 -14.796965 43.159904 -36.83151 1.8756416 16.688156 -2.743706 -35.888798 8.402398 -14.513053 10.138465 20.3451 35.00816 46.484447 -15.493436 -28.71939 9.264077 -26.28163 -18.397596 24.3961 -6.6007214 32.91015 29.279396 -19.895182 7.73399 8.342755 23.437605 9.786238 -1.9182603 0.05036311 -3.9693034 43.10104 12.67616 -17.247887 -15.466164 1.7473298 1.7389107 -12.802737 -2.2255893 27.148293 6.844153 -6.9164553 -6.897358 10.473443 11.014401 17.409153 28.699774 2.2727053 -6.970334 -1.1322129 16.082561 9.630212 4.149625 8.160257 2.9996758 -11.112356 -8.153943 16.399431 15.504717 8.235058 -9.006825 3.7031536 -10.317879 14.380113 8.026653 -3.348533 7.652848 13.358608 -12.945251 5.5927935 6.3288765 -7.4465194 -0.23839271 22.963493 -8.96967 -10.09989 5.826044 -17.616127 13.650282 -43.727047 -1.9656345 -18.215258 -2.0603218 -6.935407 9.663926 4.6716514 15.175755 -10.770211 -12.993591 1.5283409 2.0096686 34.304653 -6.952442 -14.812979 -10.775232 1.3562942 -4.7521806 2.7512655 -9.414834 11.9502125 7.7580204 0.2883017 -10.437763 -10.291067 18.798481 26.175854 8.408571 3.343849 4.514467 3.2535076 -0.13410623 17.910625 -28.172892 -20.200562 -11.94964 1.8096697 -16.8411 -9.934425 -9.551658 11.478368 -2.5114596 17.527245 -6.411583 22.123535 -10.39418 -10.111066 0.3142849 11.757459 1.0482144 16.589466 27.520794 -6.9444637 -12.642632 14.477383 -6.5929837 -9.1887045 0.48173517 -14.5042925 1.5891378 23.716736 2.852312 2.573871 -11.609376 19.357742 7.9015856 21.205694 -1.0754919 21.343948 -5.3758626 9.824792 -19.988758 5.139864 8.955753 8.92485 11.092046	(2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA(4-).
135398636	6.9542007 17.353807 2.5686896 -0.35677955 4.563146 -19.504656 -0.47947842 13.448883 11.443981 5.9443536 11.387303 -10.418736 -5.5558143 13.097903 2.917571 -7.067813 1.999145 -0.7709744 -23.190786 10.219639 -14.969219 -13.187456 -16.411728 -4.579688 -13.494778 2.2097697 -3.0841231 8.876639 -3.194589 -8.857644 -1.435644 -0.022554725 3.2808292 7.4137874 16.758717 3.0297377 2.8723052 9.724243 -0.2864597 -3.7945533 -9.379725 3.375554 -4.490252 -7.633435 -9.904365 3.529888 6.597599 -0.44317505 -1.3972728 -0.22361968 17.987387 -5.827914 9.019663 7.40183 13.522621 -6.0240054 -1.8506048 -5.030921 -12.830714 -6.8980675 4.532328 -4.6016808 5.0177493 6.5944133 -2.599698 1.8788214 4.1017833 3.0793767 5.1446595 -1.6111184 2.2384224 4.2954755 -15.490077 2.644746 -1.3776444 0.73489726 -15.277186 8.403845 4.4767423 4.1228013 -3.2184618 -10.880455 -0.74389356 0.88559157 -3.2698784 -0.07666311 13.629744 7.839501 8.909987 -5.9735384 -3.7182178 -1.784727 3.4189904 -1.9623935 -9.612559 1.6644696 13.525286 -2.7849314 5.5564275 -0.06988552 7.911314 4.8434744 -12.54627 -1.03703 0.42824787 -4.192524 4.772498 -3.0720782 6.3841605 12.741229 -12.889448 -3.538593 -3.3795302 -0.9858848 17.836027 1.2321737 -1.2914727 -4.7963333 13.266109 6.506142 15.923244 -2.0295265 -25.565079 -0.09769101 8.975782 -15.44395 21.229486 10.70945 -0.39475393 13.798256 5.94244 2.6678994 -14.418485 12.048352 21.858698 3.3399148 14.054121 -0.9319842 16.262156 12.787375 2.8144536 -4.6177344 0.47055513 10.219336 19.631601 -8.401282 -0.86113304 21.82229 -13.898608 1.2940631 13.004768 4.7758355 -22.630993 -4.5938873 -0.9377136 5.494079 16.30642 13.788201 11.900614 -6.2575645 -5.660293 2.7026105 -19.21836 -4.1934476 5.9368496 -12.575488 21.841236 5.546857 -12.6193695 -2.3140604 7.7712374 6.9834867 10.534712 -8.627926 -0.30415183 -5.0578394 14.510476 4.3279543 12.44855 2.5078917 -5.6212234 2.236323 -4.0988092 -5.9453106 5.727109 -4.7230234 1.5046827 -2.8170826 2.878443 -5.6920404 10.537003 9.19363 2.5100548 -0.39379412 -9.143402 3.4844744 2.5008025 -6.154719 -8.005717 -1.456292 -7.4094615 -8.8117895 9.646536 14.102378 8.131467 7.045332 0.8088752 -2.894254 11.036028 12.129399 1.7607487 1.3877829 -3.4519799 6.9212666 -3.6054194 5.5147247 2.6666222 6.877603 9.016806 -1.2532418 -5.4535174 -14.793788 -5.3588605 3.7383082 -7.233383 -12.846405 -2.3914573 -6.51643 2.5209014 -4.959138 -3.0274704 9.4569645 0.10201585 -0.22746195 -1.6076581 -1.969783 13.313648 -5.715439 -1.0216261 -3.7928312 4.9464192 -5.319542 -3.612123 -5.753118 10.625075 -1.5007464 1.6339928 -2.2243247 2.4112184 -2.5754626 6.4329724 3.5505304 4.810436 1.705317 1.7412908 9.46089 -2.0802934 -15.406706 -3.7138631 -1.4103171 -1.9008181 -2.8670118 -0.24817762 0.20742272 4.4872737 -4.3965154 0.5857414 1.7011589 2.8436873 -2.3288777 1.5037494 8.261962 9.632024 -7.2903 16.641018 6.472382 4.99805 -13.363902 0.67327386 4.7131824 7.7321653 -10.889948 -8.539413 -0.79398483 7.199925 -11.0808525 -0.061249077 -8.156436 2.3249464 -4.640439 6.2509284 -1.3412546 9.837591 -6.923811 3.664192 -7.2671432 -8.282165 5.1601725 2.6725044 6.2555156	Guanosine 3',5'-bis(diphosphate)(5-) is an organophosphate oxoanion that is a penta-anionic form of guanosine 3',5'-bis(diphosphate). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a guanosine 3',5'-bis(diphosphate). It is a conjugate acid of a guanosine 3',5'-bis(diphosphate)(6-).
769	0.09111606 0.84670246 -0.21902004 -0.5244894 -1.4732721 -1.4174286 0.6859932 0.64625955 -0.11558738 0.33275056 0.655435 -0.4187134 0.1948734 -0.5390589 -0.08955683 -1.1016269 -0.18919635 -0.49120668 -1.2909443 1.1501951 -1.1766089 -1.4836649 -0.85836923 -1.2693992 -0.8323848 -0.26684168 0.30869666 0.3725943 -0.35838252 -1.7099051 -0.992201 -0.9642219 0.77953255 1.3902676 0.7154562 0.8148427 -0.1264376 0.63621926 0.7394668 1.645952 -1.3628507 0.4930915 0.6934768 0.040561654 -0.80328906 0.61806333 0.49124232 0.045470268 -0.63994145 0.2673273 1.4984183 -0.025893454 0.49602944 1.4184114 1.0968702 0.4618094 0.3988809 -0.3601468 -0.14266056 -0.13168785 0.31234413 -0.30182683 -0.14072359 0.41070142 -1.0277619 0.94295037 1.098643 -0.103656545 0.5404914 -0.15964949 0.9457871 0.9856746 -0.9395088 -0.8626662 -1.0752715 -0.62591726 -0.9410923 -0.021779194 -0.36686605 0.3346218 -0.637725 -1.5351328 -0.5698627 0.14699955 0.56191933 -0.69077396 -1.1297356 0.8658463 -0.09197833 0.37679085 -0.18781102 -0.008865267 -0.29067135 0.66872126 -0.2837958 0.36169714 0.8164459 -0.863263 -0.98153937 -0.2849889 0.7281097 -0.69261676 -0.8605587 -0.8982667 -0.54597414 -0.31030023 -0.6231564 -0.42753476 -0.16125391 0.45362276 -0.05055954 -0.17021039 -0.32467154 -0.037378825 0.41484827 0.011064276 0.42650136 -0.098410845 0.47140732 0.49904805 0.4288245 -0.56308234 -0.7592348 -0.37224987 -0.28266925 -0.26876336 1.0789939 1.3604926 -0.25462213 -0.11517317 0.4792654 0.08038458 -1.4949173 0.4352544 1.0357513 0.9051205 0.51324975 -0.34994006 2.401085 0.15448067 0.085710645 0.43004927 -0.30257076 0.8036112 1.892307 -1.3480016 -0.7919432 1.0642185 0.31226963 0.5016944 0.19342214 -0.15446635 -0.9999123 -0.30511463 0.4084965 0.35699296 1.8306005 0.43357193 0.6437211 0.069558725 -1.5101298 0.4261288 -0.20273417 -0.24308017 -0.18577214 -2.243313 2.2324643 0.97173357 -1.1226343 0.6328593 0.3949262 0.48041663 0.63368297 0.24062711 0.36611927 -0.34032807 1.1024454 1.1674542 0.58065915 -0.73147714 0.7998116 -0.46166703 -1.350183 0.49023226 -0.032778755 0.03673786 -1.167306 0.60418415 0.33515343 0.5251455 1.4970394 1.4509058 0.46613628 -0.14563467 -1.0325797 0.3172741 1.1135657 0.46698123 0.1900729 -0.71673805 -1.3468692 0.0048394464 0.56771225 1.576291 -0.6365719 -0.21409968 0.95925665 -0.0313264 0.5040011 1.1534486 -0.11587901 0.16425277 -0.05816537 -0.2889743 1.9471706 -0.36708915 -1.4142195 -0.5794059 1.0502236 0.86718774 0.48961025 -0.064107776 -1.0024419 1.0723001 -1.5968741 -0.6083238 0.0018445775 0.5351797 -0.84978527 -0.050129488 0.2428258 0.9862319 -0.67101794 0.24432543 0.31392533 -0.11039788 0.6381538 -0.02564916 -0.6949673 0.09039296 0.8932913 -0.5154908 -0.9770996 0.095455095 0.38456243 -1.121383 0.258524 0.5185649 -0.9343903 -0.65356624 1.4170595 0.22498101 -0.200113 0.66260266 -0.1898019 0.23843917 0.7141249 -0.8147102 0.25141335 -0.8315271 0.25948858 -0.74217767 -0.22824782 -0.24059604 -0.61955595 -0.06636012 0.3225823 -0.31423473 0.9778998 -0.7005325 -0.39918363 0.8052141 1.2813859 1.6587181 0.80426043 -0.1921604 0.52765274 -0.2712356 -0.6115272 -0.19282809 -0.58264744 -0.18920836 0.27407676 -0.23782986 0.9225941 -0.89256334 0.1664283 -0.0014128536 0.22038954 0.18821691 2.3495488 -0.6569044 1.2200959 -0.83576477 -0.109332025 -1.0837443 -0.39087185 -0.3883069 1.4479893 0.4411127	Hydrogencarbonate is the carbon oxoanion resulting from the removal of a proton from carbonic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate base of a carbonic acid. It is a conjugate acid of a carbonate.
54675778	0.43055654 3.154413 -0.39028153 -2.960103 -4.9205112 -7.0166926 -1.3151073 0.9690166 -3.0051515 2.9914415 3.7712665 -4.632408 2.9625058 -0.9654813 0.24395889 -2.328002 2.0321424 -1.4268948 -6.762578 3.498967 -2.2353902 -4.786961 -0.986147 -6.569148 -3.9635475 -0.25960025 3.3237498 6.9453998 -3.059445 -5.55184 -1.9715174 -1.9129357 0.21588263 5.276537 5.1004605 4.8812656 0.39806044 2.6748202 1.4458573 5.9954576 -1.5589231 1.8794948 0.009167291 -1.9780756 -3.8955336 1.075161 0.6173944 -0.17697549 -2.0186276 1.8739369 5.5960083 0.99644434 -0.0028463118 3.235127 2.1404548 1.735792 -0.056670517 1.0630457 0.5940099 -2.2768779 0.6376793 -3.7558038 1.4776118 5.0281487 -4.8403296 3.3690064 3.7035196 2.52233 2.2503483 -0.6151762 3.7908237 5.703707 -6.442249 -1.7017215 -3.3935785 -2.842764 -6.1126337 1.7656486 2.0458264 4.89056 -3.389978 -2.4861305 -1.5532722 4.212516 3.2202704 -4.3244443 -4.0766015 0.71877766 3.030208 0.034384254 -1.0632058 -0.7442642 1.0530636 4.1794972 -1.1399442 1.3026497 1.1107907 -2.4951227 -4.294617 -0.49260563 3.1367002 -2.4470181 -3.6264558 -2.8960807 -0.9280944 -0.3513658 -3.75934 -0.09079582 -0.9222583 2.446553 0.47788736 -2.4209049 -5.5837364 -3.0229735 0.6204601 -1.1939969 0.37571967 5.355557 0.954854 4.5151057 0.9443975 -0.84349173 0.78864115 -1.5679395 0.22013555 -3.243475 6.2525296 5.5538697 -3.0409782 1.0112636 2.8046243 -0.41676477 -7.1527257 2.9833984 3.653215 0.54010177 -0.9978087 -0.02721034 9.38329 2.0363302 -0.82532465 0.29689223 -2.0855436 3.4271002 4.9713435 -9.712351 -3.850264 2.7228384 -0.44209075 0.67801344 -1.8056824 -1.9896401 -4.9105887 2.1020792 3.2854269 -0.64144576 3.6555278 2.9913676 4.059959 -2.4384747 -5.960096 2.354964 1.4568243 -3.1238515 -0.80189437 -3.0840473 7.299782 5.269014 -3.9498425 -0.64686954 -1.3966218 5.236369 1.7072344 2.0284214 -1.1613096 -1.3208454 5.9731617 5.1422186 -3.0453577 -4.2408814 3.7538733 -3.5251274 -6.3925323 1.0741961 2.053333 0.7674822 -5.881763 1.2776476 -0.010833688 1.7207706 4.4753704 4.289008 3.49512 -2.511946 0.37975886 1.3102734 6.969274 0.343121 1.9707321 0.27989015 -3.4980826 0.9325174 0.72015035 4.3245 -2.5494905 -1.9505509 4.3147464 -1.2890413 4.1377378 1.3454931 0.83116806 1.0106139 1.3040695 -1.838119 5.203083 -0.3175004 -2.960306 -2.7123466 4.2920146 1.1819959 -0.35523242 3.934233 -4.936837 3.3234305 -5.466664 2.6758003 -1.6936233 4.43177 -2.1763897 3.1630323 1.7867914 3.9734712 -3.1342118 -1.9794176 1.1323477 -0.78176457 0.8232937 -2.2630367 -4.875189 -2.90808 -1.2219942 2.3273273 -0.6524514 0.09839441 0.63515896 -2.472211 -2.1693087 0.3696968 -3.944497 -0.8032339 4.701038 1.6454754 -1.8400317 1.7186239 -1.0187533 -1.3109171 3.1821167 -0.536021 1.0573626 -1.2613766 0.0616993 -4.2801948 -1.7440544 -1.803684 -2.161796 2.3342118 4.8685737 0.43721744 1.370381 -2.9412444 -1.4426167 -0.4956259 1.8618928 4.307597 0.76673406 0.48208165 -1.2930541 1.0920453 -1.6554841 -0.6411963 -5.6927896 3.8266373 1.4826397 0.040139675 0.10762487 -0.41064852 0.07367021 0.26119536 1.6601105 1.717386 5.688706 -0.90553576 1.5185945 -3.2216012 -2.283042 -3.9583595 -0.16674137 -0.19319981 4.365051 3.1213727	2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoic acid is an oxo dicarboxylic acid that is 3-carboxy-6-oxoocta-2,4-dienoic acid carrying additional hydroxy and methyl substituents at positions 2 and 7 respectively. It is an oxo dicarboxylic acid, a 2-hydroxy carboxylic acid and an olefinic compound. It is a conjugate acid of a 2-hydroxy-3-carboxylato-6-oxo-7-methylocta-2,4-dienoate.
5367369	4.6399636 7.6909385 2.0282187 -5.971919 -1.6138482 -4.163823 -6.73991 1.6756943 -9.708304 7.5403023 12.858211 -6.183434 5.5156784 0.7066219 0.7917156 -3.9023438 5.291086 6.6392655 -11.004094 1.553307 -0.41250795 -0.5209887 1.710624 -9.1271105 -5.061162 4.284865 1.1660566 11.206714 -5.660409 -6.2889967 0.40539938 -5.8083906 -4.3966446 4.521274 12.896203 6.863694 -0.75101864 10.0946865 0.14670286 5.8422422 1.8949922 -8.763486 -2.011033 -2.7946 -8.467294 2.3423836 -0.53399944 2.2155626 -2.5918732 4.6359453 8.662497 5.5165653 7.0927653 6.381631 2.6516337 -6.4079328 -0.98532593 -0.44489473 -0.03007166 -3.8054764 -0.23373078 -10.177903 -1.3421433 13.534315 4.101075 1.8512331 1.5430564 -1.1456239 5.7129846 -8.203649 3.0893297 -2.8505528 -4.8988166 2.6450071 -1.2404034 3.5454385 -3.2733052 9.136676 4.1856475 2.3219674 -4.655645 1.1951063 2.4080527 10.999551 2.0430326 -0.31841025 -0.70933867 0.3804091 12.006164 -9.167589 2.5277457 4.27357 8.246934 -2.2984743 -1.6123569 -1.0229775 0.7041903 0.8097283 4.039302 4.409518 3.8393817 1.4659456 -5.200187 -0.86189103 -9.387951 6.202215 0.66289777 -0.18531327 4.033692 8.442477 -4.605093 1.6704515 -11.569579 -4.6473503 -1.5637491 2.8505545 -7.2386837 7.632359 6.933983 8.724805 14.087267 0.4378018 3.2288883 0.30048025 9.03265 -19.122019 9.019863 13.220337 -2.948925 11.357441 11.049475 -7.9304852 -4.841799 3.9838305 8.516755 -3.4238975 3.699859 1.4070822 11.622067 4.8967886 -3.888346 0.7525362 1.5024724 3.7204065 9.114194 -16.145613 -4.139119 10.031261 -8.307309 0.0350312 -0.9877122 -1.2710645 -9.991969 2.5869234 -2.9742668 2.1541867 0.86017 9.358944 15.4566 -3.6079655 -12.14001 5.4333315 -2.600616 -5.572597 9.514029 1.1777134 3.2887812 11.303888 -5.075297 6.5181994 2.132919 8.262767 -1.2596124 4.459974 -0.7551321 1.9271548 12.66445 3.6902115 -8.355803 -6.441639 0.75287557 3.042331 -4.482681 0.41458005 7.7291656 2.5965576 -3.8739517 -0.96456385 4.040443 7.005546 0.9134617 11.814021 0.7142532 -1.6156251 3.2065506 4.3728857 6.186383 4.7967877 5.804776 3.507747 -1.5579892 1.3179411 2.162523 0.5821208 3.0275564 -5.146023 0.83942425 -3.6534224 2.3440053 -1.0364854 -5.2713785 2.1243942 7.9237437 -10.208177 3.8052633 -3.1398447 0.2059029 -7.2152824 7.199287 -3.7580369 -4.302082 10.200506 -7.0079346 4.267664 -17.763657 5.82863 -7.9155755 -1.5475521 -4.9347205 4.8645964 5.7295794 1.8534508 -1.2663352 -6.7247977 2.660977 1.6560265 11.472563 -3.0223181 -7.645643 -5.572936 -2.4754052 -0.9166606 3.092759 -1.9084421 -0.5673127 4.3809013 -0.5205824 0.21311706 -4.284344 12.488634 8.462817 0.88512266 -1.2152907 0.4399534 4.5521054 -5.653955 9.228844 -3.4266284 -8.4591 -5.8450427 4.718182 -4.471104 -4.775319 -5.046594 3.7299743 1.7709969 5.246892 -4.548298 8.68218 -2.1892436 -4.9434557 -3.1910784 0.78408694 2.7401857 -1.6408002 12.7465105 -1.5426614 0.8487439 9.068975 -4.904512 -7.3294115 5.359156 -4.4859138 2.0857925 7.822879 8.783196 2.719995 -6.3937817 6.707863 8.066553 5.7300763 2.7234118 5.9833083 -0.8733752 5.4528604 -2.1089342 3.2817543 1.0533022 0.16810982 2.7286496	Ethyl arachidonate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of arachidonic acid with the hydroxy group of ethanol. It has a role as a human xenobiotic metabolite and a human blood serum metabolite. It derives from an arachidonic acid.
70678682	-12.676652 18.532341 -19.036713 -11.385574 -10.119166 -36.766792 -15.544422 2.259471 -14.05895 11.927141 12.205664 -45.676388 -2.636732 6.375704 -10.259705 -10.494414 1.5394632 -4.4561424 -48.62908 14.214113 -29.1932 -21.05718 -12.564233 -25.045996 -15.82324 8.49014 7.5253673 32.0573 -17.870811 -28.51275 4.533258 -19.14586 -3.0283508 31.113436 25.53111 11.85333 -17.54644 3.8157842 -12.781203 19.421667 -5.831515 3.6007934 -13.5516815 -9.9030075 -33.95403 -17.644257 5.0636744 9.848855 0.35987473 26.197752 21.316967 2.9971638 8.705256 13.772227 8.2943 -1.6870245 6.630173 0.17920774 -10.809937 -14.037302 -1.6815202 -17.467249 17.20834 25.019018 -15.198199 5.6218886 31.015575 24.4588 -2.9747107 3.3528278 2.1717956 24.284954 -36.47111 -8.000709 -7.158683 -14.629082 -27.969769 19.751732 18.03187 40.8562 -16.734043 -16.385408 -12.4698925 33.373352 11.460664 -15.263194 11.882583 6.8659387 42.603516 -13.866566 -11.750592 -6.590663 -4.2076745 12.253723 -13.206023 22.449772 1.4254758 4.5941386 -10.623693 7.476627 9.519476 -6.6581984 -27.451445 -7.544981 20.075178 -8.621323 -5.0089827 -2.5108738 -9.908752 28.96622 -20.170639 -21.834036 -34.48264 -2.7176306 25.8938 -10.637793 13.073865 13.838657 13.258811 26.709406 9.412257 -1.4142493 -24.539412 -0.31161422 18.099838 -34.82657 49.009502 36.177963 -1.1464813 19.076134 41.952206 -9.325677 -29.816267 26.64327 31.347511 -9.828918 -0.08407546 6.132183 39.29067 12.822458 -11.964142 -17.663298 -3.4027889 21.778236 41.383995 -29.74481 -11.0995865 26.275755 -27.703457 -8.087162 9.163432 -6.212127 -45.031353 13.374639 2.3470185 -9.878485 30.03419 18.01862 26.014917 -24.945667 -27.908012 4.5538244 -25.27254 -22.873251 14.744539 -15.934619 49.83031 23.52328 -19.148623 -14.035249 -13.133839 32.03256 17.663536 0.9768391 -8.899358 -22.41327 31.935776 41.354885 -32.23981 -32.19743 9.428188 -2.4656477 -21.126272 -6.202739 22.737835 -4.6976132 -9.974304 14.653271 24.220926 19.931007 30.349363 26.504772 9.201359 -11.261111 -10.517401 6.585229 15.609655 11.761627 7.610222 0.77159727 -9.164144 -22.13681 11.074326 27.196178 2.915974 -0.9175431 12.38765 -2.7140284 15.535995 6.2471666 15.367729 -0.3382371 6.6512938 -3.276446 7.6059375 20.085402 -8.978877 2.9286206 2.6954217 -3.065873 7.4137897 -22.295725 -14.756071 5.5425467 -46.986603 -1.9683739 -6.633697 -6.7486277 -27.038372 15.686821 3.7312984 16.934269 -14.220756 -8.087603 11.148577 1.3604376 18.409367 -4.806528 -1.1481345 -9.753013 1.800578 -3.1101067 -1.6466444 -2.564654 9.465209 -10.959401 2.2584004 -4.8509626 -8.850634 5.74636 34.30875 13.726245 -10.495929 22.176987 -11.644839 13.829517 20.46538 -18.618292 0.10920133 -0.6674538 3.223406 -22.042809 -22.854721 -1.7125081 -2.7905383 8.749151 7.021976 15.632523 23.30349 -1.3602785 -3.2025735 -20.415142 -5.879264 15.179413 26.325193 -4.386107 6.7034397 6.787052 -3.8944747 -12.296254 -33.872044 -7.7673054 -11.304291 18.736057 34.482433 -9.31901 -7.979981 7.670926 25.563465 -0.7054632 20.163385 -11.005596 34.87552 -24.106905 -5.956334 -36.24311 4.5055246 1.5483416 4.7895465 19.471563	Callipeltin A is a 10-membered cyclodepsipeptide containing four amino acids in the L- configuration, Ala, Leu, Thr (2 residues); one (Arg) in the D-configuration; two N-methyl amino acids, N-MeAla and N-MeGln; a methoxy tyrosine, a 3, 4-dimethyl-L-glutamine, and a 4-amino-7-guanidino-2,3 dihydroxypentanoic acid (AGDHE), formally derived from L-Arg. It is obtained from the shallow water sponge Callipelta and has been found to show activity against HIV virus. It has a role as a metabolite, an anti-HIV-1 agent and an antifungal agent. It is a member of guanidines, a member of phenols, a cyclodepsipeptide, a lactone and an oligopeptide.
91862849	-2.0944598 7.7280073 3.6057596 -1.1061242 -0.62641954 -16.215855 0.58905214 -0.53943795 8.737158 2.6619966 -0.6992536 -4.524641 -8.294546 6.109612 3.1709263 -1.1828964 3.752286 -5.760529 -20.010443 9.142937 -5.242405 -11.387005 -8.673472 -4.5944147 -6.924436 2.82081 1.7804066 4.8140388 1.3764652 -4.408169 2.5991974 -2.452407 1.7492468 6.846441 13.855492 0.28657207 -4.159521 7.920664 0.72223747 -0.061997935 -9.391743 2.0648997 -1.7083838 0.37494177 -2.7838311 -0.034757044 -1.0032892 6.1113954 -1.7370801 16.785946 5.2630653 -2.0106592 7.3358445 0.34787187 10.296773 0.76973695 -2.128386 8.097199 -2.7863657 -1.9425592 2.9191825 -6.6923256 1.604517 5.736587 -4.117406 -1.1883234 4.2952557 3.689121 -1.4582673 -5.6497808 0.39218673 4.5270967 -5.9632683 3.0221279 0.2623195 -4.531336 -11.455199 9.428591 -0.6366263 2.0205803 -6.723188 -5.6865444 -3.128925 1.9914796 4.4021187 -1.913242 8.207193 2.6341577 7.201564 -2.6032987 -0.34519696 -2.167447 -1.052246 1.311557 -0.32991648 -2.5863013 5.5667043 2.8531356 -0.42427832 -2.3940816 7.450693 -0.69363594 -10.646217 -1.2172574 8.184792 3.044574 -0.9687549 4.373894 1.4378237 2.2313323 -5.3470535 3.754026 3.577565 -2.3631284 11.722186 -7.5292854 -5.0828695 3.8868713 8.382931 5.8423357 6.777408 3.152683 -10.62958 -2.9811237 3.99783 -14.13483 11.154236 7.3677955 -10.175321 5.44921 -0.13355403 3.336473 -8.875787 11.41558 17.31954 2.7582324 3.943076 -2.2755146 12.299169 9.658902 -6.809504 -0.08835426 4.0614204 3.805775 17.011015 -6.010512 -5.9131947 11.812321 -9.457029 1.613058 7.0385947 3.321282 -8.101237 2.8330216 -0.043174833 5.025026 14.978453 8.125977 14.241011 -3.904187 -12.854901 0.7632878 -6.135344 -0.8623006 4.522712 -1.5707287 22.043716 4.021027 -6.701541 0.5282023 5.513584 8.3383045 6.207304 -2.8199978 -2.9827406 1.9286832 10.524433 10.14338 -2.8951387 -0.8679925 -8.828288 0.5394094 -8.54812 0.4705578 1.495494 -2.9732914 3.8956788 -5.9014325 3.5985544 -0.106879875 5.204594 4.95888 1.4091352 5.478129 0.85534215 6.4696417 2.459351 1.5388964 1.6328382 1.1782093 1.883709 -0.16377488 4.949865 9.977809 5.222973 -1.012084 -2.2412028 -0.63501334 -0.15862893 5.9386554 3.1985297 -1.1560595 -6.2334642 -2.391602 -4.281066 6.1928067 -1.6845622 0.93106073 4.561361 -5.583316 -1.5467148 -1.8499393 0.39655495 8.853405 -4.4516187 -8.2169695 -7.110979 2.6212761 2.9963005 3.1919472 0.8493335 2.2365272 2.5993605 1.8876714 -1.0435656 -0.5432924 8.881796 0.46336728 -10.83592 -5.427148 -3.492003 -2.3872938 -1.3325558 -1.0727236 8.701874 2.1677516 0.2896936 -5.3089204 -2.1424208 -1.3109629 3.7329867 3.096048 -5.3077707 5.1426697 6.190838 5.7353444 0.5375297 -11.779181 -5.453042 3.8145454 -5.894504 -4.850186 3.05982 0.25466865 1.7586235 -3.1409044 6.157476 2.9063225 7.3479104 -1.6162703 1.1775008 0.9342032 -1.41921 -0.33477992 12.68403 13.08898 -0.7292535 -5.678658 5.147087 4.750946 0.94607186 -1.9559898 1.6963226 0.27751863 8.719596 -6.633051 -6.119001 -2.7586672 9.984626 3.0776455 2.660816 -4.9099913 14.534786 -2.3449152 2.6057448 -12.022306 -1.9590765 -3.7693586 6.583301 3.426448	Alpha-D-Galf-(1->2)-alpha-D-Galp is a glycosylgalactose consisting of alpha-D-galactofuranose and alpha-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-galactofuranose and an alpha-D-galactose.
1245	-2.832151 2.5943074 -0.8235465 -1.7583574 -0.7633615 -5.525394 -2.7795482 0.21120822 -1.8286536 0.76915014 4.7025876 -5.259925 0.7475393 5.044691 3.005692 0.46823022 1.1497058 0.11974107 -7.343531 4.1444464 -2.504717 -3.2182748 1.0956682 -4.4039836 -0.62879735 -0.17279507 -0.30110055 4.604996 -1.4966481 -2.2867372 0.61852217 -1.874037 2.2833815 3.3998218 0.40827644 3.5060182 -0.04881513 2.043262 -0.057595603 1.0194484 -2.185108 2.3487222 -0.31555256 -2.9088275 -0.22801211 -2.1190894 3.888878 -1.7419714 0.11516358 3.8788805 3.8954616 0.41339922 1.0419432 1.6135454 0.217599 1.1322995 -1.9581498 -0.5375775 -1.3053938 -1.2699931 -2.3376749 -2.115471 -0.20048144 3.069908 -1.0626128 -0.5709176 1.5180283 -0.15457925 -0.3386584 2.2516732 1.758439 2.0262191 -0.92684984 0.9920448 -2.0123847 -1.7265912 -4.111369 4.5668974 3.2730272 4.577742 -0.6906514 -3.2238612 -0.15080522 0.2584894 1.0723876 -2.7600288 -1.1469451 -0.662964 5.980665 -0.4712596 -1.3683511 -3.8826828 0.0056676865 1.7655102 1.5976111 2.2515879 0.9482418 -0.2338611 -3.5451603 -0.5654199 0.9895519 -3.1602983 -4.322507 -3.1241229 2.092831 0.67405254 -2.0131917 -2.1144602 0.5448595 0.3369568 -1.905877 -3.1739001 -2.9947343 -0.5678822 3.593704 -1.9831246 1.4001561 1.0621314 0.5746459 2.5275466 1.2614883 0.41355795 -3.430514 -1.1225185 3.6950583 -3.7818365 3.5576403 4.591714 -2.9139228 0.4310926 1.9812319 1.5830703 -5.5225167 0.7339347 5.1363635 2.217378 -1.8435463 -1.835171 4.1294293 1.9376218 -2.829481 -0.3859249 -0.81057906 2.242308 7.1357775 -5.684902 -1.3373995 0.77539515 -2.6979024 2.0236585 3.8191009 -2.282406 -7.719715 2.0949094 -0.3907072 2.5077531 4.5879793 0.8590331 1.1881721 -3.913627 -2.884037 -0.01003238 -0.7180834 -2.0221207 3.5032814 -2.5147834 7.426843 2.981394 -1.8828164 -1.8800288 0.088203296 1.5859715 3.5322003 -0.51819456 1.1664473 -1.0370119 4.607285 2.3781219 -3.986727 -1.0436003 3.0253997 -1.8577414 -5.376342 -0.67819214 3.0507467 -0.12601016 -3.6915405 1.2950138 0.7226716 1.385399 3.0470517 0.13824421 1.6921124 -1.6386015 -2.8028615 0.36233997 2.9958165 -0.6559142 -0.17860667 -1.2348075 -0.07213302 -2.5604894 2.009438 2.2576404 0.47936317 -0.5797948 -0.16190076 -0.4325326 3.5438197 2.1501186 0.40109044 2.3235283 -0.16484395 0.00845243 2.7634022 0.72640145 -2.703451 2.426663 1.6844914 -1.8347195 1.8496761 -2.646342 -3.3005376 0.5482701 -5.4677873 -0.767672 2.2172494 0.85506016 -1.2665135 -0.61078274 2.386507 5.7747827 -0.74992883 -1.604797 -0.95302415 0.09962631 -1.2078633 0.5968486 -1.3681319 -1.5576656 0.0547615 -1.6845684 -1.2183895 -0.13552524 1.4619768 -1.7310492 0.21221879 -0.52192134 -2.4757667 1.1748877 1.6009638 3.8854785 1.3813252 1.4242537 -2.7060745 -0.45529616 1.4311169 -3.0198326 0.6767048 -1.440486 -0.79826176 -3.3344278 -2.2604816 1.4143457 -3.1107564 0.053520933 0.36438698 0.49552318 1.3635066 0.7259237 1.503663 -1.7333927 -0.33613527 4.728811 6.1551037 -1.1211982 1.1755468 1.5411862 0.7990074 -0.39556572 -5.3694186 -3.275668 -2.6892724 3.6986885 4.476345 -2.4232278 2.4214878 0.2752844 3.725363 0.049509317 2.2978473 -0.64114475 4.898878 -3.1661513 0.16384465 -3.4371293 -0.3409922 -1.2305187 2.7555776 2.9912405	Vanillylmandelic acid is an aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is an aromatic ether, a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a vanillylmandelate.
45266609	8.072686 19.667397 6.7156534 -7.5491543 4.5534453 -24.676525 -3.5083027 15.645742 6.0740256 13.217076 16.513252 -12.066114 -1.744627 6.3863015 5.2972937 -11.048762 4.846423 -1.5556139 -29.02075 12.293501 -21.259045 -18.591103 -19.075825 -15.222146 -16.856163 6.547946 4.987723 15.815384 -8.032576 -15.479988 -2.689488 -2.8910315 2.745095 14.989328 17.976648 7.762635 4.1130157 17.01091 0.48951253 6.591702 -14.213299 1.014286 -2.9467142 -7.0608616 -15.638825 2.1294053 8.513181 -0.69500977 -5.097113 5.660539 22.9745 -2.1137033 12.995972 10.356179 18.89099 -4.163511 3.328865 -2.6383634 -9.632679 -10.907265 6.380142 -9.614439 8.213179 10.404107 -4.554889 0.34392017 8.487889 1.5557507 5.207451 1.7430671 1.5059937 8.579418 -19.765577 5.5573707 -2.8916798 1.1431785 -19.277674 4.9552417 5.3338733 5.7046413 -8.338396 -12.441051 -2.3064206 5.967682 2.925796 -2.8355532 11.270453 9.464819 12.895588 -6.788498 -4.3747787 -0.85234547 4.6244965 4.5137057 -8.8145485 1.2160056 15.892546 -2.6783688 3.640725 1.948426 9.507849 7.365281 -10.280215 -2.097342 -2.4013515 -4.891496 -0.016797885 -3.6046703 7.110282 20.900093 -17.481373 -5.711967 -10.617791 -1.5830233 15.980774 0.44980755 -1.786687 -1.0919682 13.36633 11.340401 17.882582 -4.6089272 -24.229918 -1.263469 10.627798 -21.10272 27.957394 15.265503 -1.3847197 19.289652 11.587375 0.8563182 -17.492311 18.10354 23.400364 2.977675 7.944576 -1.1387322 25.721533 14.694446 0.5769696 -6.6562915 3.4776824 16.708618 26.433905 -20.790926 -3.3797762 25.219107 -19.351482 2.75225 14.186391 1.7769886 -21.510227 -0.24081182 -3.767171 4.3901033 18.244066 18.488543 20.257439 -9.909695 -13.487546 2.8614836 -19.542131 -10.441777 7.7488427 -14.232207 26.843916 10.804206 -18.826447 -1.5751125 6.358056 10.827422 11.169978 -7.238362 2.1876078 -7.3475633 21.619884 10.495218 3.5813396 -5.4251423 2.697737 -0.89505666 -7.1874995 -2.6464689 9.674356 -0.70447785 -3.587389 -2.3277223 3.1898465 -1.2178912 15.080356 12.204694 3.3321157 -2.8051307 -9.203759 4.4332886 3.269026 -4.1765285 -3.849361 -2.696947 -10.40653 -10.927987 10.810335 18.468239 1.676575 4.5073743 4.169986 -2.2680004 14.07513 14.423907 2.7965586 2.6048186 -0.9943813 5.0315323 0.42573708 10.302793 -4.83181 6.7358785 12.631175 1.2041634 -1.4262595 -8.418635 -9.432808 7.2969437 -15.391988 -11.1710205 -2.3129292 0.12810424 0.80415726 -2.891183 -1.978043 13.573641 -6.055429 -6.1311936 2.1801789 1.690241 17.326643 -5.6825767 -1.1724881 -4.33858 9.0747175 0.15827887 -2.4965394 -7.525276 12.537992 -2.6712046 3.2301557 -4.7249885 -3.0742838 -1.7625072 13.892577 8.039115 5.7226048 -0.14351198 -3.4343064 8.846541 4.424532 -18.820658 -2.9987833 -4.091851 -0.86358 -8.407989 -2.0489643 -3.3686092 5.673539 -3.8731556 5.0817347 5.4194536 9.445514 -6.6324463 0.1444147 7.889321 15.607939 0.69487053 22.484556 2.8699145 0.7816351 -13.341968 -1.1989328 4.106834 2.9040074 -7.287792 -9.013686 -0.34933066 12.693818 -9.685172 -0.3049026 -7.1593213 6.725327 -5.5173883 18.453615 0.072941914 14.48006 -6.740149 3.5057738 -16.222565 -4.2193956 9.02562 7.223696 7.0218663	Oxalyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of oxalyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of an oxalyl-CoA.
134160333	0.2615286 1.2396629 0.98676085 -1.2582562 -1.4011755 -4.568073 0.45659447 1.2787892 -0.7401013 1.4538283 1.4055748 -1.9411812 0.3092634 -1.0886093 -1.131688 -1.0964686 -0.9028995 0.014053427 -2.3451428 1.9550885 -3.76446 -2.950004 -2.4877853 -3.1801536 -1.3928177 1.719624 1.7153236 1.1332941 -0.58067614 -1.776668 -1.032974 -2.4548903 -0.033300728 1.5369185 1.6697798 0.86575645 -0.18012328 2.1146708 -0.73000616 3.9507594 -1.2796558 -1.4113209 -0.49832258 0.45474508 -1.6417389 0.7376639 -0.3671642 1.0521657 -1.8373524 1.4427137 2.3793857 1.0199721 0.57973075 1.8571308 1.8942678 0.13280371 0.9148024 0.57780147 -0.5880569 -0.0920905 0.11395745 -0.91765857 1.6425375 1.1813293 -1.0603105 0.97875845 1.214383 -0.012560755 0.36601943 -0.43615195 1.0329531 2.1513047 -2.65237 -0.80714285 -1.7393975 -0.49225348 -1.5572525 -0.97080404 -0.328485 0.93670493 -1.3051316 -1.8018719 -1.0478425 0.7304728 1.089394 -1.5503527 0.44886565 2.5265803 0.28600916 1.4326949 -0.25653115 0.56806505 -1.3296771 1.142177 -1.0821772 1.0913461 0.32549697 -0.6983638 -1.2996836 0.4751171 2.049983 0.8893417 -1.4188477 -1.7034428 -0.82703954 -1.4019355 -0.51531774 0.96069604 0.16617747 1.4557385 0.028230784 -1.3012812 -1.6629974 0.61791646 1.1061242 -1.0044919 1.1365948 0.3776834 1.4620726 1.4434129 2.096176 -0.3418822 -1.9378425 -0.42162794 -0.03902994 -1.6683754 2.3204923 2.7983186 0.46586913 0.3096319 2.609517 0.15073477 -2.5330067 1.5564618 2.4240153 0.068425044 -0.054595053 -0.9496213 4.3082476 -0.27761424 -1.3795342 -0.17975143 1.1074107 2.841217 3.4250395 -3.021548 -0.20301907 1.626496 -0.8566583 0.8909044 -0.49342653 0.83884174 -2.7567418 -0.05500935 0.6802961 -0.016743366 3.0295515 1.2295017 1.8708316 0.14033589 -2.1819983 0.49478495 -0.6143305 -2.0082183 0.8280978 -2.096936 2.4617026 0.52209044 -1.3364443 0.7117928 -0.2521279 2.0026274 0.44517425 -0.47587657 -0.41949022 -0.7308704 3.8139431 2.8715205 -1.1996619 -3.548708 2.1951137 -0.758598 -1.370178 1.2176645 1.8512582 -0.49939737 -1.3560855 0.28483787 1.3944776 1.584366 3.139869 3.1769135 -0.11794372 -1.0140834 -2.0156784 1.1652409 1.407561 1.2864583 0.21007502 -0.7880264 -1.8643775 -0.014078425 2.1224363 1.8065717 -0.1995345 -1.1598788 0.67053425 0.7986861 0.9648733 1.5602113 0.7512447 -0.6341047 -0.3898336 0.526429 1.6821877 0.88793314 -2.8000946 -1.0582163 1.2588357 -0.37130058 0.19992214 1.5725385 -1.005452 1.410356 -4.0216603 -1.0392952 -1.5365559 1.1619061 -1.7735193 1.6311555 -0.19042516 1.2210624 -1.7688466 -0.6452679 1.7482858 -0.8099062 1.684391 -0.5517408 -1.1182847 -0.08356269 1.8356367 -0.09991685 -0.38731438 -0.8611158 1.9624771 -0.85231924 -0.92528445 0.031347983 -1.6991605 0.9260955 2.2989569 2.0495512 -0.16463196 2.594597 -1.2709528 0.13007282 1.3231549 -3.193259 0.8101424 0.5061549 0.027573353 -1.8533008 0.5321852 -1.0874655 0.11158427 0.8309268 1.8965421 0.8288497 2.6980598 -1.8110895 -0.36886674 0.66485816 1.6159135 1.4671938 2.4128268 0.69521683 0.5364895 -0.87252796 -1.7551769 -0.60176045 -0.686398 -0.07336733 -2.3146358 -0.472585 3.0293157 -0.9712548 -0.006821815 -0.10359111 1.4534227 -0.21704826 4.2064776 -0.7649046 2.2087488 -2.1770806 -1.5664445 -2.882528 -1.5344502 -0.025433034 3.4267244 1.0447198	3-mercaptolactate is a (2R)-2-hydroxy monocarboxylic acid anion that is the conjugate base of 3-mercaptolactic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-mercaptolactic acid.
20841830	-0.35673112 2.974877 -0.93557847 -4.077994 2.1418087 -4.3756547 -0.94205886 4.6434407 -2.5037565 1.8358517 1.5959328 -5.2137365 0.111997604 -3.3413749 -2.384613 -2.6191306 -0.8303275 0.12773049 -6.670645 2.3654027 -4.5498605 -5.048949 -2.8762221 -6.686702 -0.82762057 4.1082673 1.6838661 1.9324363 -3.1132236 -5.062836 -0.20027147 -2.5227792 1.459493 4.7229924 2.273046 3.3310356 -2.3293383 5.9318995 0.17502615 5.8584356 -2.319096 -2.1001482 -1.1023943 -0.5539053 -6.7619896 0.9177444 -1.6221544 2.4433672 -2.3063993 3.9848287 2.1826363 1.6422055 1.3542352 2.7646399 2.5671191 -1.5447628 2.5164876 -0.15999556 0.50502837 -3.3320482 -1.2815889 -2.8938644 5.063003 4.649248 -1.5421737 1.8046533 2.1554909 1.4393797 -0.16353162 1.516986 1.0888734 2.7046556 -4.406869 1.3536196 -2.4197586 -1.0045232 -1.8169646 1.3713251 1.0005928 3.5305657 -5.373468 -3.1675658 -1.4070996 4.0466228 2.802205 -1.9548767 0.10276714 3.1221328 5.238687 -1.1441094 -0.6710959 2.35417 -0.045793507 3.141121 -0.85400045 0.09011972 0.786379 -1.5647999 -0.4221278 2.786666 2.445517 3.020159 -2.2196338 -1.4178351 -1.7413912 -0.38368517 -0.17293015 0.12043731 0.27808276 3.8260639 -3.4842646 -0.47738552 -4.512566 0.088841505 1.2131544 -1.772182 1.2340147 2.2358584 1.2788284 4.8692136 2.824651 0.7603101 -5.033905 -0.5548798 0.5623943 -4.4338264 5.0312915 5.2509537 -0.42688164 2.4973245 6.6749425 -1.0690469 -2.0255215 3.760369 4.3082957 -1.2460632 -0.9390778 0.822888 9.459914 0.15688542 -1.0932542 0.10975043 1.3978219 4.590224 6.228842 -7.6097283 -3.4686668 6.0794454 -5.1887307 1.7107269 2.8569117 -0.27174568 -2.5210557 2.0468142 -2.114527 1.969671 6.8862996 4.486681 5.7764997 -1.7229404 -5.828688 -0.030448496 -3.1664045 -3.9597728 2.8122134 -3.5851002 6.14144 3.678812 -3.1598477 1.2248402 -0.051080152 2.8447893 1.0762359 -0.1197371 -0.19624111 -1.7811772 8.523789 4.1256742 -7.2230763 -7.9899993 3.5856204 -1.6048551 -4.048603 0.6728112 5.5823073 4.048134 -1.1124586 -0.7085074 2.5037508 3.314383 4.7748055 5.7729187 0.2509356 -2.2982733 -2.6758661 1.4752483 0.77630174 3.5722938 1.9149836 -1.6406355 -5.0114837 -2.2744231 2.270446 2.91396 -0.4156837 -2.5990267 1.6071591 1.4195015 1.6778567 2.0945175 -0.19596787 1.0363702 1.098821 -2.4912214 1.9819983 1.0529706 -4.946224 -1.3314792 3.448064 -0.16960305 -0.8476331 3.6592243 -3.2271402 3.5210826 -8.416296 0.1544826 -3.4922576 1.9116416 -3.827929 2.788129 -0.8820374 2.4472475 -5.2646537 -3.095168 1.0557201 2.1263332 4.769651 -0.01677588 -0.29750305 -0.123615526 0.92307365 0.35827523 0.7134519 0.3317902 1.8281717 -2.0993984 0.51928335 -1.8615669 -2.1486197 2.30332 5.54013 0.85341144 -0.9769852 1.715698 -1.7818419 -0.6880016 4.800363 -5.160337 -0.21672037 -1.3859754 0.80060863 -4.9532967 -0.66117316 -1.0952994 3.271001 -0.19628292 3.6926103 0.6497626 4.6809406 -2.653856 -3.2278674 0.8893646 3.3947504 2.176459 3.7266626 1.4766285 -2.0347455 -1.9789191 -0.03235367 -1.3528683 -3.5490546 -1.5287675 0.15310358 -0.79658043 5.698602 -1.3155298 1.0458709 1.1158067 3.2468407 -0.3863454 7.38251 -1.6098224 3.4963095 -0.5983526 -0.0027381033 -5.8510246 2.5365107 1.053344 3.086732 3.1784606	Gamma-L-glutamylputrescine is a gamma-glutamylputrescine, a L-glutamine derivative and a non-proteinogenic L-alpha-amino acid. It has a role as an Escherichia coli metabolite. It is a conjugate base of a gamma-L-glutamylputrescinium(1+).
9543678	3.9539616 8.271553 4.4182305 -12.234904 1.5633008 -8.381769 -5.8890376 8.500401 -8.681512 6.134779 10.44713 -11.956109 2.9836626 -5.4918866 -2.998278 -6.6310763 -0.025786676 9.984659 -15.474353 -0.9264674 -7.3605475 -4.291515 1.5873544 -19.780655 -4.019664 10.5056505 0.73749614 14.358522 -9.597469 -9.380445 1.9860328 -8.970597 -3.1183698 8.818596 12.527049 9.194012 -7.787879 21.81964 -2.3933182 11.262977 -3.636275 -13.782925 -1.5187703 -5.5632453 -16.13921 -0.05610632 -4.120793 6.748393 -2.0798862 11.251424 12.050136 6.5588865 9.611279 8.720866 7.3621635 -11.641562 2.44453 -2.1113424 -0.018366233 -5.1389937 -3.1578708 -17.137398 1.3689846 20.442753 8.678102 1.7413586 0.20285083 -2.3891907 7.7037644 -3.4881191 -0.24342729 -1.7668883 -8.212422 9.240872 -4.183364 0.78539306 -3.2934852 10.921407 3.1453843 3.0676544 -10.96194 -2.3560987 0.4627694 11.714968 4.163244 -0.07273857 5.56971 6.0461903 20.313017 -10.9909115 4.8061256 9.497106 9.578155 -1.6455964 0.74255615 -1.8967448 3.7207346 -0.29605943 9.1659355 10.522151 8.785625 6.503864 -8.468387 -1.678032 -15.256288 8.012591 2.6978574 1.3023566 5.4871545 14.662097 -6.9974647 7.644188 -13.960462 -3.4135742 1.44806 0.19303745 -4.595952 7.051333 10.071822 14.356759 18.933868 5.148903 -8.665228 -1.5859354 7.3636417 -25.124918 12.579518 18.747341 1.9866338 11.925262 18.37842 -10.871685 -7.02215 7.9659386 12.8564 -3.6888313 6.382901 5.3927064 22.235302 1.6174235 -11.542973 1.6708637 0.29436213 7.4099717 18.171957 -25.518894 -7.862207 17.66619 -13.974418 2.4962 4.4820967 0.39082694 -12.19216 4.4529243 -7.9078503 5.8815928 9.801943 17.337727 25.460863 -2.620847 -18.2426 3.77938 -8.893192 -12.216753 12.251407 1.2970809 10.662249 15.440078 -9.03594 12.835741 7.890614 14.198632 -2.6572256 2.6884878 -4.4825835 -0.80825186 22.620733 8.915763 -19.763464 -19.890848 2.1071515 2.0737941 -8.208218 3.0228984 11.439357 7.197065 -3.5475752 1.7799375 8.477764 13.859392 3.5136356 21.812132 -3.342531 -0.8939096 -0.2512816 1.904344 4.1130896 11.552297 8.226259 3.4797683 -10.766346 -1.1153235 5.8769393 6.3200455 3.429593 -11.552307 1.5321167 0.27890038 0.47690666 2.3845491 -7.9718704 -0.8994955 8.835727 -15.371809 0.6862533 -1.6618917 -10.134472 -4.3794584 15.793031 -5.52543 -5.7191806 11.378768 -9.683671 9.338907 -29.826439 4.708532 -8.787415 1.5972093 -10.71147 10.8859825 2.8637755 3.8598 -8.602002 -9.443006 2.4130304 1.9584875 19.885807 -0.1755263 -8.914306 -0.022202507 -1.9292796 -4.1768923 5.6171427 -4.2399626 4.953127 5.314215 3.440116 -3.3180907 -6.579684 13.688562 10.661682 -1.667114 -2.8278084 1.4960566 3.9698005 -5.7970977 11.072367 -12.204786 -10.717748 -6.6169996 3.405255 -10.049772 -0.66004735 -7.143525 9.826155 -0.10176869 1.0442783 -9.478585 12.609073 -5.9763093 -8.432329 -6.1869597 2.6608114 4.5986238 2.2002928 20.140797 -6.8240824 -7.5492787 12.145158 -6.658648 -9.091229 -0.036549784 -5.3416286 -3.5355482 14.337417 7.930483 3.2184818 -4.6850348 10.932818 9.384534 13.8819 4.1268477 11.080049 -1.1813003 7.126374 -11.995243 8.622014 -0.9316695 6.251444 8.739324	1-palmitoyl-2-palmitoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol that has palmitoyl and palmitoleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid and a hexadecanoic acid.
52921653	-4.082285 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.00625 -1.3591614 14.638874 5.3996806 -0.9231515 -6.0234466 -12.200285 8.756712 6.323223 -2.5095985 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304018 -5.5901084 -10.70518 2.926044 2.762328 7.3913894 2.3439794 -7.5101843 3.197703 -2.203375 3.4969225 10.744496 20.903563 0.062006593 -6.465282 12.074795 2.6240878 0.23919427 -13.397595 4.866287 -2.4529862 1.0451944 -3.608853 -0.33702412 -1.2307554 8.393178 -0.9449813 25.743155 8.52845 -3.805977 12.496153 1.0733018 18.880365 0.6982916 -5.1439695 12.360323 -4.4577813 -2.2638142 5.492503 -8.748819 1.5324728 6.6422496 -7.719478 0.08006239 5.5310373 5.6654286 -1.273744 -9.572797 0.93728596 5.4588165 -13.257965 5.241105 0.16478497 -8.437256 -20.86592 13.381433 -0.5545157 3.0898488 -12.092163 -8.62625 -6.656742 3.8599687 6.7285895 -3.0060117 10.878834 2.4383729 9.429406 -4.029634 -1.9613473 -0.32490462 -0.69257665 4.315266 -2.3842947 -5.3922057 10.256591 3.9656644 0.7298683 -4.8609824 11.875863 -1.7351129 -16.514782 -0.48805994 12.00312 5.12654 -1.9021236 1.8946204 1.7145023 5.847205 -9.546376 7.6069293 4.8524895 -2.53946 17.531158 -12.105053 -4.5686545 6.762232 12.364366 9.582102 10.984678 4.100371 -13.258137 -4.715638 7.859737 -23.407618 19.976976 9.593918 -15.741707 9.862035 -0.27860367 5.409386 -15.581991 20.227379 25.693577 5.2896385 6.0373797 -4.4490833 19.030933 16.914507 -9.890273 -0.34179825 4.348267 5.0210433 25.962132 -8.456984 -9.700876 19.354746 -15.776574 2.3042502 10.404733 4.997123 -11.871936 5.2699647 0.002207175 6.0942802 22.427917 11.383113 23.645147 -6.028512 -22.11238 1.8272749 -10.332723 -0.6601865 6.8128834 -3.0108464 33.591618 9.679065 -13.5739975 -0.47701573 10.014899 14.312222 9.46001 -1.96526 -4.034379 0.6877921 15.077981 15.443543 -3.7902572 -2.223236 -13.323675 2.4513218 -12.180429 0.18988462 0.81340647 -5.0661674 3.2420392 -9.473844 4.2081285 -1.1483356 8.138585 6.5573087 3.3301 8.088463 1.5212328 8.410178 2.3038886 1.3093188 2.775928 2.706307 1.3729846 -1.6827166 6.6733646 16.413021 6.0949397 -0.8205463 -2.736028 1.0356519 -0.16352376 9.397954 2.6766684 -3.0443764 -9.132295 -4.61398 -6.4605145 10.181457 -2.1823428 0.6434515 5.3438044 -7.3780084 -2.6423867 -1.3240211 -0.7370985 11.628704 -4.955344 -11.80941 -11.58841 3.698904 5.5635366 5.5592947 0.24041934 3.015565 3.2119539 2.2214334 -3.4039211 1.4280182 12.574445 -1.1062231 -16.72876 -7.683119 -4.422964 -1.538351 -1.486274 -2.676345 10.28644 3.217907 2.3554404 -8.365422 -3.190104 -3.4748106 4.5452437 4.1329746 -8.202233 7.8581076 8.024249 10.222732 0.37195712 -17.40517 -7.574954 5.34372 -9.22129 -7.083267 2.5432773 -1.3672326 2.1023624 -4.260202 8.57232 6.5475693 12.396719 -2.1797633 1.3537793 -0.11900812 1.3913435 1.2485521 18.026772 16.547596 -2.1063726 -7.9272633 8.640378 8.073144 -0.20254546 -3.493919 3.2087128 0.88001144 11.631992 -10.799934 -7.4119143 -5.171429 14.965666 4.538405 5.641974 -7.677575 21.028732 -2.4258215 4.4692984 -18.41702 -2.8933997 -4.8004227 9.729096 4.528564	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-alpha-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
119058187	2.413893 3.2242296 2.071063 -9.047699 4.9135346 -6.6873813 -3.3294463 9.774575 -7.1439223 5.7621903 8.494204 -11.201274 0.8665327 -5.2442846 -0.90079904 -8.516729 -4.0999203 5.9905033 -11.543886 -0.35712272 -10.008171 -5.785936 -1.1928241 -18.29217 -1.7085335 10.842193 2.7098248 9.258827 -10.13344 -6.8733315 -0.8360074 -7.1871347 -1.3812075 9.126674 6.283501 8.094233 -6.981632 19.736408 -4.018592 9.582498 -4.1313276 -12.815809 1.0237526 -0.22891548 -14.058913 0.074628845 -1.8456929 2.7272758 -2.9700906 9.25927 8.615423 5.809346 8.551142 8.487575 4.430967 -8.3224745 1.5541121 -1.4761292 0.62762016 -4.8678713 -1.0404963 -11.316368 1.3238672 12.569145 6.758854 0.23476718 -0.8395367 -1.2877415 3.6617365 -2.1455173 0.319476 -4.1348896 -4.6991735 7.3976073 -3.041345 -1.7007116 -1.4752978 7.3159943 3.2388065 3.1794498 -7.7346888 -4.672761 -1.5541861 9.13506 2.841398 -0.5957478 1.401672 4.8321223 15.176161 -6.003736 3.5264454 9.466791 4.7660627 0.44833508 0.83558726 -1.3149681 4.5459137 -2.0444653 5.181225 11.83489 3.7539756 7.6769013 -7.352506 1.4433085 -10.513838 6.7138805 1.6241555 0.4753989 5.608574 11.990688 -10.484274 8.238366 -8.744971 -2.7413774 2.7764738 -0.7623288 -0.6760751 4.2976894 4.4602695 15.642745 15.753997 4.4326177 -10.76248 -2.8150108 5.0648346 -17.071907 9.4649725 10.413452 3.6073554 8.751616 15.571904 -10.384768 -3.4442236 6.171294 6.912451 -4.3630075 8.306485 2.2459848 16.803709 -0.4358402 -9.428675 1.5263677 1.7454721 6.5912886 15.123203 -17.097502 -7.9529386 14.777144 -9.291646 1.3387482 5.832948 -2.387856 -4.3956566 2.1612258 -7.457445 3.9671278 8.216725 11.557701 17.664125 -0.13134968 -11.524705 2.2617588 -9.540013 -7.870212 10.736947 0.18692659 6.3415985 11.075275 -7.642076 8.2334175 5.8445325 10.311359 -1.3082312 0.6820039 -2.917959 -0.5832261 17.93271 8.377152 -16.636684 -17.610228 2.886495 4.542124 -6.3308377 2.5506291 9.481123 7.776698 -2.2036152 1.3163699 6.5523505 11.705512 4.842929 17.263462 -3.5380654 0.7101147 -3.1100485 0.5049641 2.1619704 9.595273 6.0247574 0.96852577 -10.224584 -5.3604774 6.5505147 7.26661 1.3812703 -9.359006 1.2093847 1.539142 0.60139275 3.1700556 -6.9258833 -0.9453825 6.2234697 -11.037912 2.2581694 -2.0841818 -10.138095 -3.5258214 7.827264 -4.415393 -4.761347 7.7770367 -8.312676 5.7838354 -21.08971 0.6400354 -4.9435163 1.9672391 -7.355146 9.558755 -2.4590743 3.7931688 -8.494238 -4.7544947 1.1394304 1.1249192 14.0850935 1.0200075 -4.6273236 2.0924332 0.113640994 -4.686311 3.358196 -3.0360253 3.2534852 4.9705453 7.2815566 -4.7331104 -5.9502788 8.960208 8.252331 -0.3287482 -0.033284605 2.3276749 -1.8795167 -4.447762 7.50155 -9.796277 -8.241988 -7.405965 3.060393 -8.68104 -0.0643719 -4.20949 6.7836633 -2.0601232 1.1835068 -6.2730656 10.4345875 -2.4625773 -6.54827 -5.3097267 3.2263525 6.39602 2.6998928 11.372398 -5.200009 -5.833696 9.8080435 -6.5924435 -8.064459 -2.3252532 -4.789219 -2.6875625 14.42967 2.9659326 3.7425435 0.50571716 10.261873 6.957746 14.582515 1.739196 7.783006 1.0919734 4.0164337 -9.898673 7.373837 0.24660432 7.981939 7.321249	N-tetracosanoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-tetracosanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-tetracosanoyltaurine.
5283544	-1.6574881 4.0236783 -6.1752157 -13.252896 -9.965962 -3.9337833 -8.112377 3.9900775 -3.8836975 9.692579 12.619025 -11.636309 10.328064 14.806421 6.82927 -10.840488 9.070676 1.6638185 -22.286957 -6.257476 3.1761029 -8.456442 -4.102978 -13.967106 -5.948961 -4.049998 3.0486827 27.260511 -8.089263 -9.870378 -1.0535319 -0.75373125 3.919969 5.382838 13.339341 10.178535 -1.8637167 6.9966674 1.6144856 -1.5320761 10.708999 -3.8416538 -1.3412602 -15.186235 -9.1454115 0.12909752 2.2026775 -1.1053586 0.49800605 8.496692 12.5495 -6.6204004 11.863675 15.841635 6.0722437 -3.003792 -4.8474836 -7.2915597 -2.3984427 -9.808347 4.7432475 -8.763078 -3.8193638 16.595493 -6.6512113 3.4408207 5.3100734 -0.86121404 10.274888 2.6616826 8.602018 4.6878076 -16.332607 1.9135265 -5.1344967 -0.3729519 -12.8768015 9.650428 10.704108 0.03175646 -9.554132 -1.9478703 -3.2078 8.265132 3.525631 0.38617846 0.36804244 -6.8053713 14.044353 -6.4113116 -4.929906 4.513296 14.605745 1.539585 -0.1644396 2.6842406 9.644784 2.2888074 5.368939 -1.8466822 3.0348396 -7.3154984 -14.298864 -7.793664 -4.0340157 7.5274315 0.32525736 -6.5514684 7.891902 6.0752416 -6.376332 2.0006852 -19.59063 -4.557028 -2.0703425 -5.111965 -5.1947613 4.0768366 8.485295 17.782927 14.460418 1.4748266 11.475483 5.1542373 4.872855 -24.575455 15.280915 10.885069 -4.2088695 13.459984 11.171131 -4.247768 -16.137287 6.9836993 17.37469 -1.2443533 -0.54186255 6.524042 27.111843 18.514757 -13.481246 -1.14445 -7.2448087 9.877781 10.738938 -33.452694 -5.782925 3.4527376 -20.227406 2.8516638 -5.7225113 -1.8541462 -29.756727 11.582523 5.231161 -2.6647274 10.084817 16.653082 20.950066 -12.998985 -21.303568 7.9648466 -3.8790581 -13.444906 8.274521 -3.063668 4.407917 18.032358 -10.086502 2.4594269 6.2510853 14.331387 -0.6002976 4.673757 -8.806494 -5.532748 17.859886 14.113309 -8.651868 -6.2846503 1.9319546 0.21149218 -12.370272 -3.970727 11.718975 0.9554709 -11.996745 6.550326 1.1143544 3.433279 0.11709705 17.99362 7.2949247 -6.67594 0.4907122 1.2695103 11.269473 -2.0973816 4.647678 6.7095666 -0.83659273 -2.1785438 6.8475227 8.883166 -2.2305758 -1.8940483 3.3133285 -7.8947105 6.2277822 0.8500674 -8.559697 9.654414 2.5901475 -11.8143635 7.9586635 -3.866919 4.4716015 1.5842454 10.790357 -2.3325353 1.0796859 9.094177 -10.241609 7.537975 -20.804981 7.1859026 0.55554354 1.5970812 -0.058348004 -0.33023962 4.3242464 7.3354297 -4.9272804 -12.624246 6.1655927 2.223167 3.8040383 -8.512334 -5.306762 -12.279858 -3.3569107 2.6546617 -2.7782714 -6.604654 -3.9110692 3.3708699 2.864588 -0.70049 -5.7434363 10.420326 4.6415973 -0.046288114 2.7827966 1.0715619 2.1723282 -4.703046 8.913821 -9.424586 -2.7888527 -6.0775967 -3.3676407 -18.913258 -9.584592 3.0773273 -1.18877 12.241507 6.3012657 6.2413096 4.5684686 -2.1877384 -6.0170913 -5.5043664 7.334955 10.092869 1.8616819 8.4192295 2.0712066 5.6072726 8.385938 -2.9792638 -22.052446 11.96149 -13.531484 0.758204 12.599789 -3.7742815 -0.51187575 -1.1362636 18.289583 9.837778 10.762154 6.8148675 12.287779 2.0087168 -0.120597824 -11.659681 4.578335 6.4417934 3.325758 8.24199	Ubiquinone-6 is a ubiquinone compound having a (2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl substituent at position 2. It has a role as a Saccharomyces cerevisiae metabolite.
73533	-0.35773474 6.0899377 -0.7181921 -2.906833 -0.12895957 -14.01771 -4.120236 1.2584167 4.376491 3.1291733 5.555106 -7.484069 -3.146141 13.171441 7.918241 3.334285 7.9285583 -2.8412251 -18.561953 8.8640995 -5.7675085 -11.7041 -4.3692355 -6.8823953 -3.0356455 1.6970001 0.81549275 11.237747 -0.21843408 -1.7220857 2.9213538 -1.8616482 6.327977 7.694016 7.8211837 1.4742012 -0.4195816 4.952068 -1.4479933 -4.086469 -8.688026 3.4898415 1.005655 -4.515669 2.48572 -3.5733926 7.722449 -2.026555 0.82860863 14.612204 7.5279975 -2.9957442 6.5402026 2.2769868 3.8061252 3.9060302 -8.138817 2.3972826 -3.5360417 -1.1324632 -0.46149564 -5.192652 -2.765144 5.1773267 -1.835705 -4.6796393 3.082788 3.7118175 -1.6550621 -1.2013841 2.8740435 1.4253955 -2.764352 2.6656733 0.7890113 -7.064836 -12.55607 14.568285 8.267458 5.288656 -1.1258323 -7.198665 -1.2958301 0.13188379 2.6038432 -3.9911013 1.9667963 -3.4785295 12.470184 -5.643612 -0.10516542 -7.238504 -1.5709982 0.5627438 -0.059905037 0.93232256 3.979534 1.1752876 -4.6363897 -2.6581645 4.3235188 -8.390008 -12.08415 -2.1672788 11.444684 4.036885 -3.0977488 -3.7116692 2.3936462 0.35605657 -6.791464 -0.25270987 1.3859876 -0.66099787 14.692038 -9.089712 -1.3750364 0.49131048 7.250192 8.046867 7.078881 1.3742219 -9.077244 -4.5544205 10.344223 -14.409026 9.167204 8.432347 -10.495429 4.7682443 -0.15896581 2.7919173 -12.66609 3.274749 17.797178 8.213569 1.5224215 -4.5970354 7.788349 12.09135 -5.109213 -1.2164549 0.66132927 5.402874 14.561009 -8.228093 -4.7001705 5.9386344 -10.155081 2.7411737 10.244625 -0.77012885 -15.192626 3.1622665 -2.9448612 4.760415 13.818591 3.6330554 5.286597 -9.549049 -10.23854 0.068500035 -3.9377282 -3.5462744 6.4983587 -3.0094266 19.858543 6.6772923 -6.1916533 -6.355714 1.4515395 6.023009 8.933893 -3.6841834 0.69026923 -0.27451906 6.5521545 5.6433635 -4.7603917 5.6670814 -1.1655738 -1.1247796 -14.317036 -2.971047 4.3238077 -3.2652037 -0.8311316 -3.2844615 -0.13297015 1.3419366 6.1904697 1.2703526 2.7063005 2.8954039 -6.7568564 3.5401118 5.49777 -1.6042608 -0.518339 -0.35999587 4.0422726 -7.0183425 5.473704 7.9408627 2.5846233 -0.49736375 -2.8716667 -2.2342658 3.7103221 5.1136055 0.15967941 3.3468783 -3.8165224 -3.7682986 1.4770515 4.9391522 0.23043844 2.1005106 0.18589176 -6.4718547 3.7131896 -9.173286 -5.4448323 2.4565759 -5.9333053 -6.7743597 1.252787 -0.79079646 2.6048305 -4.032921 6.105356 6.8175535 4.982633 0.5749055 -5.072994 -0.152637 1.2446816 2.2392328 -4.508644 -6.0756927 -1.3089892 -7.303723 -6.0128384 1.2922856 5.4415507 -0.434147 1.6305006 -1.53716 -2.3026013 -0.68373895 3.0016477 8.452843 -0.59697914 4.5126 -0.7921808 3.2212186 3.1492074 -11.994478 -2.1854446 -1.6154059 -4.740768 -5.7392807 -3.2558012 2.6506257 -8.1137085 -1.817652 2.093706 1.2384931 4.2335324 5.1845293 3.5665123 -2.858515 -0.5998209 9.23817 13.696233 2.3778915 4.2737155 1.7507912 3.2130575 1.9510264 -8.650111 -7.901559 -3.8069332 5.9650497 8.441038 -10.380627 -1.8141571 -3.7769375 11.884044 3.2121835 0.23080978 -2.7253976 14.930366 -1.6334032 2.573362 -11.63928 3.0606542 -6.752371 4.845395 5.321967	(+)-catechin 7-O-beta-D-xyloside is a monosaccharide derivative that is (+)-catechin substituted by a beta-D-xylopyranosyl moiety at position 7 via a glycosidic linkage. It is a beta-D-xyloside and a monosaccharide derivative. It derives from a (+)-catechin.
40490600	-2.8720803 5.4869523 0.8120598 -3.8788807 -0.5650485 -16.8877 -4.6550837 3.829901 4.9026074 2.215468 7.3458843 -10.519677 -3.5462494 13.531581 8.774734 -1.9656112 6.446538 -2.7511752 -19.675758 9.119088 -7.8020267 -11.243369 -3.3357341 -8.761054 -0.690179 1.0973282 -0.48730853 8.859479 -3.0030541 -4.0822763 -1.1891229 -1.3690194 6.5607986 7.7025647 6.976358 4.309491 -0.6501438 5.4368396 3.4435015 -0.534856 -6.443266 2.5031562 -2.2388399 -6.762598 2.1856315 -0.9645006 8.73335 -2.3154886 0.91517234 15.122505 10.088962 -1.2845662 6.1522636 4.586449 4.6348357 2.9573708 -8.310973 -1.7653513 -4.8652205 -0.7078232 -1.4976233 -5.414813 -2.9092293 1.6941823 -2.975946 -0.23829637 2.8258998 4.294936 -1.8966895 1.7130754 5.366751 0.77348953 -4.5136247 1.8711346 -4.028999 -8.0064 -14.401152 14.413883 7.41346 8.445679 -1.6800438 -9.283808 -1.290907 0.7963473 3.3354728 -2.2152612 1.9364598 0.09504481 11.259905 -5.5490065 -1.9610162 -8.129732 -2.3116455 1.2146224 1.377252 -1.3475804 4.9006095 1.585937 -5.2520757 -1.1780899 2.7673545 -8.926483 -12.278071 -1.6426387 8.956721 2.8507097 -1.3796214 -4.9505787 2.79104 -0.45281515 -7.8977313 0.5379526 -0.06075959 -0.8238617 13.872666 -7.9094305 -0.37126595 -0.7147522 7.8656297 10.075111 8.978679 0.33462757 -9.621346 -6.216527 9.911829 -13.44495 10.660374 9.219838 -10.379074 3.8019905 2.107993 2.7065735 -11.552059 4.584366 19.235006 9.226374 0.34059465 -5.799855 9.462326 12.6921 -5.822098 -3.5193477 0.14052248 7.77444 19.297562 -9.03783 -3.4813943 5.606516 -9.588955 0.91001123 12.964943 -2.2471373 -17.240509 2.3012044 -4.7332296 5.1829596 12.725429 3.5140522 5.1589756 -10.148911 -9.430376 1.8048782 -3.967034 -4.228306 12.570587 -5.7126594 21.785456 7.110593 -6.4639235 -4.4909425 2.4390185 6.0979767 9.359475 -3.3712475 1.4064391 -0.48679033 8.571075 4.7880974 -4.22247 3.9921463 1.2601676 -1.6395584 -14.671395 -3.6809287 3.4277627 -4.4856396 -5.499178 0.8143375 0.031651795 1.4859563 9.54854 1.1710463 1.9051667 4.1187553 -9.084147 1.3295523 5.1706066 -1.0831616 -2.5258152 -2.6515672 0.90526944 -9.301587 3.9794059 8.709807 -0.75080925 -0.3294074 -1.9078072 -1.2273158 5.052939 5.623498 -2.3222811 5.498697 -2.9034433 -0.5642165 3.4671073 4.233907 -2.7680845 4.6958523 0.1559195 -6.1278343 1.2810706 -10.394211 -6.792349 0.15649466 -7.3988447 -5.622404 5.448056 -2.8142896 3.685072 -5.35829 3.9698124 11.591191 4.198073 -2.2018142 -5.6416264 -0.5753306 2.6416905 0.92588234 -4.139884 -4.3653398 0.10256002 -8.448382 -7.8048825 -0.43161696 5.1580825 -2.1950643 5.1912556 -2.0842214 -4.169513 0.3922256 3.5201993 7.999283 1.0830038 3.4323697 -1.501268 3.989729 3.8535292 -12.095645 -0.12896547 -5.7330236 -2.269268 -6.934343 -4.0334935 5.3847275 -8.969208 -1.0986567 0.9969859 1.9127556 4.860497 5.4360313 4.6830554 -2.3964286 1.0947964 13.496662 15.306787 3.1204972 5.326443 2.6264634 3.6607618 0.79624563 -8.34653 -9.128794 -4.252473 5.567825 9.52834 -8.071247 0.6625445 -2.3789039 12.488989 3.7728815 2.9339144 -1.2478698 13.136501 -2.7551482 3.9630208 -9.365294 1.5066987 -5.175181 6.0154123 4.9170165	Luteolin 7-O-beta-D-glucosiduronate is a carbohydrate acid derivative anion that is the conjugate base of luteolin 7-O-beta-D-glucosiduronic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a luteolin 7-O-beta-D-glucosiduronic acid. It is a conjugate acid of a luteolin 7-O-beta-D-glucosiduronate(2-).
71768064	-3.1808152 7.9765267 -6.471173 1.5289115 -1.977838 -10.109087 -10.668366 1.9803925 2.745924 9.636672 -0.92021257 -4.46658 0.84725153 18.947718 8.31767 0.005000621 9.115106 0.72482383 -17.435516 8.901265 -8.019634 -15.151154 -5.551028 -4.2167645 -3.57691 2.6358824 -0.97837377 11.716732 -1.2595795 -8.800935 -2.0997658 -4.738132 3.3834085 7.8981643 9.353772 3.381393 0.63729906 6.6938066 -6.6755643 -0.3869584 -2.1336243 5.555733 10.199495 -7.124498 -2.2898762 -9.35879 5.6032352 0.055114068 -0.29553914 10.668189 11.527038 -5.965316 11.645883 1.234709 2.8758738 -0.23073786 -4.996916 -2.9991953 -5.3236885 -0.0046287477 5.1316566 -2.7761557 -4.2352343 7.8473825 -4.4582624 -0.44326225 -0.9178641 11.529046 -0.3934836 -4.382868 -3.1945405 8.423318 -9.066542 -3.908434 2.3406036 -5.8787584 -6.7836857 10.699705 7.9442983 12.248426 1.5084409 -2.277937 6.268464 6.2834272 -1.5173175 -3.8990173 10.061126 -6.867256 12.262427 -5.4276876 -0.65878534 -0.23431382 0.8816185 1.6901219 -2.8265986 5.12661 0.48787796 5.3492637 -10.086341 -5.9229746 -3.16424 -9.407735 -13.128789 -1.8565111 15.804717 0.5715569 4.777492 -10.906391 -2.3022885 4.1934733 -5.474472 -4.8271055 -4.739965 -3.7438471 13.8632765 -8.881938 7.856468 -0.033077374 7.3687906 9.14899 6.138609 -2.1434476 -10.811528 -4.188783 15.220751 -17.03005 15.180749 4.145276 -2.3630738 11.534434 12.830676 3.5256505 -13.418045 6.0665298 18.991056 7.2690277 2.2433162 -3.3587947 6.935973 17.71252 -4.8213873 -1.5336637 -3.0745325 5.79832 14.848628 -6.2666955 -3.8347023 4.0933743 -14.120071 3.2086906 7.4117513 -4.8947616 -23.992434 3.4811826 -0.4393271 -3.63457 14.349571 2.4795682 6.2600536 -12.657059 -5.581812 3.9575481 -8.205837 -4.9084053 3.6263096 -4.846384 13.50225 6.045171 -12.67444 -6.6505666 -0.37318224 6.901552 7.698553 -0.7377829 2.00008 -7.98353 2.4557707 7.7209897 -2.3177974 3.4040844 6.1460123 2.9361684 -8.462364 -5.364519 7.5689263 -9.013866 -12.670159 7.1637907 1.6856993 0.8744606 12.6381645 2.6959765 -0.6545894 -0.9208144 -3.4187388 0.044593558 7.9289913 -1.1340525 -0.7659968 2.9392486 2.4394896 -15.794819 6.2503414 9.1250925 0.3888444 4.457289 4.8913884 -6.739419 8.02997 7.3556232 1.2476592 10.764676 1.6052005 -4.6506205 4.3728023 2.5068262 -4.9840665 3.9051747 -1.9345934 -10.453226 3.408755 -14.099516 -5.235117 0.019576572 -10.215637 -9.27208 0.07508129 -2.820117 3.7480361 -4.556496 3.711808 9.857814 8.123521 -4.989006 -2.9217412 -0.82401645 4.9764643 -0.98444575 -0.86881053 -6.785232 -3.3863578 -6.1846323 -8.007327 1.6884805 -1.704484 -6.571209 2.4307635 0.71101594 -5.9133244 -5.2433405 5.6278353 7.8199024 -3.7501147 3.547742 -0.78945774 5.45174 9.227515 -11.534418 1.0988151 -1.8512014 -9.342446 -1.0554242 -12.922424 0.2862582 -13.150003 -3.6600695 2.3234715 -1.9062876 0.8506048 3.992956 3.7216358 -2.4497986 -4.1618295 9.938513 10.434636 -7.2003126 5.761115 6.3533173 1.6184253 -4.2826357 -11.927317 -8.475752 -5.6654544 9.255451 7.0488806 -11.204305 -4.6751356 1.8461093 9.356243 3.346945 -2.7705789 -2.1419773 17.733912 -1.1289009 -1.9656885 -12.056083 8.158449 -4.143433 -1.341841 9.118274	Cytoglobosin D is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
135495928	0.6154169 2.5066833 -1.6447825 -3.0586174 -0.9704647 1.5332466 -2.7086134 3.5101395 -1.0923417 2.8778982 5.6271286 -3.1332142 1.8592237 6.8213124 1.238936 -4.093956 4.3062944 0.1266912 -8.020376 1.7025895 -3.744492 -2.909784 -0.7389172 -4.1187086 -4.947892 -1.3144009 2.1701002 4.9462056 -2.4637315 -2.5625274 1.723217 0.7080498 2.047652 8.609496 4.1970005 5.809556 2.3258893 1.0897237 0.8556967 -0.96150744 1.896191 0.7193885 -2.6846905 -3.154782 -2.199393 -0.8557332 5.1655097 -1.1812731 0.9230921 4.4860263 3.7083998 0.48978108 3.5653396 2.9321253 1.964372 1.3660405 1.6099216 -1.8629035 -2.742929 -1.6159226 2.219031 -1.6266545 3.2771406 3.8128905 -1.2645118 -1.654074 1.8471645 3.039915 -0.7184072 1.4149704 -0.30061096 0.7718955 -6.7935944 0.9277098 -1.1499449 2.5472846 -3.4961586 1.9759952 4.047956 3.043661 -2.5781446 -1.0203466 2.3342767 4.227779 -0.45143718 -0.6438948 0.5588265 0.57988405 4.4353175 -2.941417 -3.381383 -1.841661 1.811606 2.2755573 0.7831263 3.2478428 1.5721316 2.0143943 1.6430063 3.030396 -0.5100357 -0.8486296 -1.7352918 0.030923292 1.0412961 -0.9602159 -1.1006917 1.5657034 0.14967576 5.1954093 -5.9129357 -4.200984 -6.094551 -4.320503 1.7032202 -1.5068718 1.5627207 2.3940325 1.2074305 5.296456 2.6418262 -1.7275953 -3.2518141 -1.7103938 4.0372605 -3.5940082 9.111034 2.1179996 -0.9265833 6.720158 4.262272 -1.4643224 -6.4186664 3.1064093 4.471242 -0.80870724 -0.6537807 1.4769443 5.8928723 5.241716 -3.6862938 -5.3905163 -0.8141055 4.973371 3.530219 -4.5828266 -3.7381551 4.742464 -7.2046432 0.44647428 2.0710754 -0.42796457 -9.395933 2.9691894 -1.2892963 -2.6786723 1.751465 1.7820367 2.704369 -5.5038953 -0.6722921 -0.055352412 -7.369809 -2.9564326 2.1716042 -1.732691 4.3378577 5.5495853 -1.9366808 -2.080275 0.9819965 -0.096909195 2.5081468 -1.5075202 1.3423923 -2.3067412 4.247498 3.6916876 -0.96368814 0.98484564 2.6897664 -2.5103967 1.4096642 2.025078 2.8239243 -1.9178407 -0.79028165 2.453458 0.6231726 -0.7554866 4.0343966 0.19944644 -1.3344698 -2.7074068 1.8883581 1.303185 -1.8137481 -3.7275019 1.5571737 -0.5496646 1.4770826 -3.774994 1.6671422 2.9453478 -3.5605824 3.0482051 -1.0875263 -0.9883106 4.936042 0.030196682 1.0151266 5.1023717 3.1369758 4.5849323 3.0634131 4.5777493 -0.026163854 3.4635012 -1.7032526 1.7708305 1.4626919 -7.4872894 -3.64402 -0.52889466 -6.275767 -0.95810014 3.3367212 -4.327982 1.8791927 -1.5147235 -2.6144676 2.9332554 -0.47067255 -2.9432395 0.35968557 2.2716863 2.6675248 -0.16129868 3.9848197 -0.7134385 2.3044996 -1.6773238 0.8356091 -3.3680954 0.54599786 1.9764496 3.616674 -0.2558148 -0.50954896 1.8515882 3.113399 3.1763606 5.2776184 1.920448 -3.6159585 -0.68527925 2.2313836 -2.8450685 0.84846175 -1.683292 0.0843751 0.36757258 -6.2498 1.707177 -2.2508903 1.5981464 0.33031452 1.8900006 4.045491 2.160331 1.1448478 -0.7227695 2.1101944 1.8187587 5.1060677 -4.7053556 1.7144796 1.7936232 2.2627804 -0.26170516 -3.8938253 -2.0876558 -1.719688 2.99897 4.265794 -0.1651426 -0.93700475 -0.79699683 3.3508925 -1.2945598 2.8319218 0.19043483 5.5702796 -4.116752 -0.79424524 -4.8717318 -0.27395186 5.062448 -1.9059414 -0.23324938	Terbutylazine-2-hydroxy is a diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by a tert-butylamino group at position 4 and an ethylamino group at position 6. It is a metabolite of the herbicide terbutylazine, It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.
5283147	2.0759237 7.571101 1.1439693 -5.423819 -2.2951255 -6.2738614 -5.3963366 2.772439 -8.451027 6.0489416 9.850892 -8.625868 2.7921462 1.642329 0.8572701 -3.2178266 2.8171487 3.8047445 -11.78754 2.5961528 -3.5235057 -3.613215 0.08614965 -10.061559 -4.5300393 6.057419 2.3301516 9.777605 -5.413163 -7.6253033 -0.14699085 -5.6996136 -3.1322417 5.825864 10.88286 7.692193 -1.5828601 9.69969 -2.0308542 6.529839 -0.33421004 -7.766878 -1.6846617 -2.0302997 -9.160669 2.7318032 -0.5552101 3.0481787 -2.6559489 6.041128 7.7560506 4.9851623 6.6474113 6.628685 3.442737 -4.6101203 0.7500795 1.2489166 0.09079214 -4.4903116 0.02242595 -10.727003 1.6478566 12.288491 2.0924087 0.7344467 2.7516277 -0.51964515 2.8951051 -6.658638 3.928691 0.18970886 -5.016656 2.3642626 -2.0081947 2.643419 -3.0789628 7.4496603 3.7489555 2.1260695 -4.9014416 -1.1750202 2.6412103 9.50113 2.932155 -2.9558723 0.65728825 1.4669559 11.019184 -6.469573 1.8410765 1.8421925 6.6423135 -1.610005 -0.04944285 1.7241348 -0.6726908 0.74288774 0.8283435 3.6329694 4.5151606 1.632339 -6.266783 -3.1950924 -6.11882 3.7185767 -2.2301974 3.2055283 3.2205436 6.8369217 -4.662957 0.18807735 -10.650866 -4.561993 -0.19268468 0.557744 -6.2757616 7.1523867 6.175517 9.34757 11.24349 2.4650245 -0.43643385 0.75453866 6.4953866 -14.280095 8.404436 13.185132 -5.045759 8.189921 9.989621 -4.9459066 -5.044558 2.7553184 8.317026 -4.5605655 1.9371035 0.7423317 13.616007 2.2272034 -4.069443 -0.06141875 2.3825042 5.5304174 9.42656 -14.93289 -3.6273327 8.440495 -6.895488 0.4365704 -0.61621004 -1.9163138 -11.28384 3.2206972 -1.4457455 1.7587589 2.508085 9.047828 13.874557 -2.7673464 -10.717196 4.6979103 -1.83806 -5.9357786 7.604544 1.0300367 5.0209117 7.7647476 -3.0743744 6.527848 0.7352272 8.754527 0.0760283 1.8943098 -1.8185042 2.3299904 12.979441 5.6394944 -7.8215103 -8.124075 0.21240073 0.9551788 -6.291708 1.8401142 8.075857 2.6016927 -3.1584237 -1.1978164 5.3504353 7.5272245 2.8019545 10.872217 0.119043425 -2.7619145 2.788311 5.2632194 5.277544 4.857927 4.585798 1.2360846 -1.2835381 2.4739027 3.0976918 0.7689276 4.0249906 -5.028312 0.008728955 -3.4807248 2.9161096 -1.332044 -1.0611588 1.792129 6.0010595 -7.58121 3.375742 -1.8269043 -1.6939065 -5.392269 7.3080683 -4.813881 -3.8121512 7.9848027 -4.8847837 4.8084726 -15.800643 3.8647747 -7.4611154 0.42357975 -5.951745 6.284467 4.0669146 1.5319643 -2.3362598 -4.477119 3.7902439 -1.3258532 9.575922 -1.7557306 -7.938326 -5.137577 -2.2796123 -1.7280954 1.8922024 -2.385783 3.040201 3.571567 -2.284071 -0.9905007 -4.637963 9.765954 9.137988 1.5965537 -1.2399683 4.0771117 2.958627 -5.124993 8.98273 -3.3483589 -8.153526 -3.9575937 4.80278 -5.3314557 -3.2150521 -3.7599182 2.2471206 2.9017763 6.2749724 -4.486555 8.674092 -3.7665043 -3.347481 -2.0897593 -1.3397508 1.9460337 1.2880133 12.083853 -2.3462849 -0.5176834 6.3673043 -3.957827 -6.908865 5.3510537 -1.7847595 1.338533 8.853204 5.7732153 0.04523351 -3.1041853 8.166523 6.5187263 6.0080137 0.7701665 7.1072288 -3.6597688 2.4448195 -4.607872 1.622618 1.1261907 2.3989048 3.36429	(5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid is a DHET obtained by formal dihydroxylation across the 14,15-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a DHET, a secondary allylic alcohol and a diol. It is a conjugate acid of a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate.
23617766	-2.5259166 2.4532413 -2.9033444 -1.7963302 0.3630254 -3.6991546 -5.2877126 3.3304389 -3.6893065 2.2370627 5.605104 -6.817285 1.3285749 6.4056053 5.509311 -2.0133522 2.785289 -0.8290109 -8.143447 4.231 -5.152209 -2.5414526 -0.34049135 -4.498658 0.49400932 0.22785552 -2.1447358 5.1268177 -3.0192678 -5.956471 -0.80669695 -0.71300673 3.3441398 4.36694 -0.3359567 3.9441414 0.83437234 2.5670874 2.3908849 -0.7623924 -2.1223037 2.6799908 -0.54890406 -4.094553 1.0242518 -2.0054336 8.611826 -4.4984145 -0.35566464 5.1052527 5.4656544 -0.6396405 2.6019268 2.223658 0.34509403 0.075110465 -3.731335 -3.0640144 -3.9886498 0.088880256 -0.6728833 -1.1528945 0.040991753 1.3848162 -0.90856785 2.1111357 0.56889397 1.5539808 -1.4190993 2.0008328 1.9585677 0.6197412 -2.5722792 1.3025341 -2.960229 -0.5835064 -5.33941 6.3178267 5.7313466 6.608013 0.73953533 -2.880694 0.6832438 2.26379 -0.088371314 -1.4782698 0.48193824 -2.2393966 7.6553144 -2.417678 -1.9329959 -6.4754047 -1.7621832 0.4836932 2.5510106 0.8126232 1.2802763 -1.5489968 -3.8320706 1.5432402 -2.5468373 -4.55907 -3.9112623 -1.0884098 3.7568765 0.46387762 1.2184783 -4.348042 1.3808969 2.2810054 -4.90714 -0.70731616 -3.3099978 -1.4016036 5.268282 -3.221752 2.0933065 -0.071538135 1.0259348 6.3951807 1.6019007 -1.137996 -2.3716948 -2.0395668 6.739432 -4.6977234 4.1762238 5.7675104 -1.6620506 2.203361 3.9220843 0.4646865 -5.8036723 1.9494085 4.917331 1.8384199 -3.775198 -5.38994 1.6282649 5.1618366 -2.1672637 -1.6263878 0.22804658 3.579815 8.41142 -4.708823 -2.212536 2.022043 -6.724638 0.33876672 7.5893226 -4.385412 -9.125208 2.481773 -3.0209994 -0.75396943 2.5565932 0.6858134 -0.21615462 -6.9312987 -0.22483446 -1.420063 -3.6797748 -1.9851601 8.310603 -2.6817336 7.630022 4.675545 -2.4179168 -3.5026946 -0.4156666 -0.4023755 4.7838535 -0.8746236 2.882165 -2.020652 4.206125 0.0006182259 -4.751611 0.41047525 5.538334 -1.3825098 -4.214587 -1.5879643 2.7369564 1.3541229 -6.798912 3.341147 -1.0138367 0.39504808 7.2209287 -2.2570353 -1.2287483 -0.43439645 -4.364116 -2.9977794 2.3336105 0.17334391 -0.53968465 -2.1594589 1.8091965 -8.397203 1.6860247 2.6523998 -0.99948144 1.0454451 -0.56974643 -1.8309673 4.7661047 2.4844978 -2.678053 7.5262504 2.2907176 1.3269342 4.918357 3.2208233 -1.5017284 5.773461 -1.8578844 -1.9913001 2.825015 -9.114366 -6.0826006 -4.934669 -5.8410015 2.106823 7.622771 -4.038991 2.3735828 -2.9881287 1.1214286 9.356343 2.0654209 -3.621212 -3.0949235 0.24396297 -2.780183 1.9635184 1.7814406 -0.8606147 1.7951381 -6.2761726 -3.7683184 -0.0046761557 -1.474136 -2.5332112 5.2093573 -1.0152336 -5.1844816 2.095201 0.75931567 5.3684483 7.3887835 0.6535035 -4.372955 0.77544737 3.5097375 -2.3893402 0.3489364 -7.76426 -0.087466635 -2.1832361 -5.1912355 3.927194 -7.157324 0.098910645 -1.9275682 0.56176996 1.6249716 5.0532794 1.530649 -2.1706746 0.7820288 7.4914794 9.251067 -5.7506914 3.4399612 6.369536 2.223781 0.12582175 -7.3062625 -7.137228 -3.036825 7.7370534 5.0184226 -2.3860133 2.6817992 -0.13563377 4.6432595 0.3629002 1.2085449 -0.009330982 5.4145784 -2.9940054 2.680686 -3.244347 0.49292165 0.93910295 0.00870499 2.9272916	Acridine red 3B is a hydrochloride obtained by combining the free base of acridine red 3B with one molar equivalent of hydrogen chloride. Used for staining RNA in conjunction with malachite green. It has a role as a histological dye. It contains an acridine red 3B(1+).
134692080	0.42842132 19.221384 10.408031 -15.398686 2.2491004 -40.228264 -1.6153843 8.119424 8.545174 13.868306 11.968075 -19.958843 -11.795011 1.9076562 5.499801 -10.436842 8.293486 -4.619147 -52.41795 18.438696 -18.438955 -33.513374 -19.376123 -30.011734 -17.581482 16.322266 8.71582 24.723288 -8.0721 -19.748837 7.1888566 -14.119097 2.2631772 25.33422 37.599167 11.823707 -16.802877 39.776154 -0.7140573 12.546155 -21.005909 -6.5242662 -0.26093587 -1.7776396 -21.4122 -0.5818118 -6.274136 17.991617 -5.563658 43.645866 24.931234 1.7186263 26.46347 13.693236 31.15003 -10.018263 -2.6407566 17.49235 -4.0803475 -10.646565 6.5178814 -30.093153 5.2359595 32.2161 -1.3444767 0.22728416 8.6037245 2.5576944 5.544701 -15.8684435 0.72997785 3.6444871 -27.453232 15.088688 -3.9920535 -8.647582 -29.48427 27.134304 1.7024487 8.2516165 -28.521976 -15.526284 -7.729195 18.434462 14.174915 -7.093371 18.31673 9.768738 34.223984 -14.035103 3.5388384 11.370636 8.428095 5.607608 -2.4676504 -6.2447543 16.63165 3.5553412 5.548305 6.2138586 25.868866 5.9222965 -30.808369 -3.1929464 -0.41501558 14.702079 -2.4338253 4.1324167 8.012348 26.28829 -21.213083 17.84867 -8.508201 -6.0985656 27.42305 -17.619823 -11.413043 17.2127 27.030014 29.92266 33.159565 12.682577 -29.203913 -6.5479717 21.704163 -55.675793 38.099182 33.225574 -17.616304 24.806175 18.763905 -1.8140192 -30.835001 35.340324 46.1066 0.5316535 14.160356 -1.1215864 51.56549 21.374348 -23.385626 1.0506735 7.449873 17.5931 53.970356 -42.10034 -21.715824 45.868683 -33.693436 4.8404307 16.235989 7.694941 -27.656134 12.423912 -6.615551 14.780456 39.24999 35.491043 57.237144 -8.733494 -47.415356 3.4775054 -24.965218 -14.109957 21.429111 -2.9703124 55.138317 27.904137 -28.460138 12.246807 18.798578 33.441383 12.430736 -3.8387895 -10.7554655 -0.93184245 49.496696 32.83054 -27.43022 -27.092276 -14.18861 5.9040284 -25.317484 6.2030516 15.440168 5.0277333 -0.94643945 -11.502658 16.370222 14.429649 17.668762 30.133461 0.50319934 6.8870487 1.2380576 14.889551 7.609679 13.324404 14.797346 5.9372897 -10.4809065 -3.1042366 14.460954 28.06432 11.355526 -15.164967 0.5581289 0.011382103 0.84128636 13.726948 -2.7724106 -6.0665298 -2.9200377 -22.337536 -5.2582493 12.758953 -16.344124 -5.2546625 23.204403 -13.762348 -8.201991 12.265176 -12.10707 24.426823 -38.904892 -9.926862 -24.927029 8.693778 -6.007777 24.264387 -0.0101065785 7.486123 -6.336231 -7.2783036 -0.37472972 2.147925 34.002712 0.062364835 -32.808678 -11.42179 -3.80702 -6.082025 5.491774 -9.677652 19.10989 8.361364 5.159023 -15.405251 -12.787463 11.307014 17.378654 4.4208627 -11.283607 13.06536 12.064942 6.2657127 12.518812 -34.39493 -21.000353 -2.5030034 -7.8207397 -21.63926 1.945322 -10.102354 13.095299 -7.964391 14.320702 -0.14099276 31.375048 -12.159098 -6.8130937 -4.3768215 3.3467624 7.628834 26.474876 40.8068 -10.541688 -15.838175 23.439737 3.9380734 -9.841107 -3.1583955 -0.36544138 -1.2421787 31.332611 -7.2564588 -7.3886514 -5.863368 30.896328 14.172142 26.475927 -8.631511 41.013645 -3.9962347 12.074161 -38.743942 3.9068334 -6.679933 22.511889 16.002684	Ganglioside GM2 (18:0) NeuAc-C7-de(1,2,-dihydroxyethyl) is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the sialo residue is truncated at C-7. It derives from a ganglioside GM2 (18:0).
139600861	3.3131776 14.202454 4.2452035 -16.480474 8.251483 -21.429049 -10.536059 12.885929 -7.897362 7.9170876 12.575618 -22.008911 -3.1081164 -0.084953815 -2.615858 -9.650994 -1.2118187 6.87395 -32.692112 5.8474016 -19.396414 -15.600449 -3.770814 -33.058884 -9.716289 18.179522 3.4477997 19.020123 -10.954493 -13.85351 3.7407434 -10.414226 0.7765465 17.568003 18.728584 14.234079 -9.475178 33.78748 -6.4054193 14.186865 -11.788989 -17.984894 -0.82570255 -6.097508 -22.41758 -3.794463 -3.644594 7.408308 -1.0522001 24.123283 19.428625 9.173685 17.303608 12.470216 14.520924 -13.867621 3.7182152 -1.7110621 -1.6715033 -7.938848 -3.1944919 -25.737318 4.321027 28.177769 11.199401 1.3954797 0.64740986 -1.7937274 4.7412415 -4.0565863 -1.7036197 -0.93236554 -11.765376 14.985722 -7.22448 -2.685368 -7.2371006 18.359015 5.7359996 6.210076 -16.560362 -9.194866 0.51653695 13.964579 7.8061585 -4.4410467 12.905192 9.163853 33.909782 -14.233937 1.9011506 7.577548 11.038645 -2.4925716 3.2705164 -2.5325868 6.366863 0.0077035483 6.5744114 18.19225 16.086908 8.466252 -16.726904 -3.744256 -11.899084 13.332815 3.4097838 6.669254 7.1776605 21.390558 -14.077894 12.946326 -15.158224 -5.8130374 11.884615 -10.530922 -5.6513596 11.402594 17.178823 24.865108 29.675375 9.029076 -25.189926 -2.9980052 12.582922 -38.432 23.422787 28.473314 -2.0824802 15.610894 27.275902 -11.6604 -16.681585 17.237535 27.189411 -1.5404778 10.075807 2.2180557 34.012974 3.2409155 -18.719107 3.0845537 3.999299 14.441665 35.873573 -39.210526 -14.925745 29.734793 -24.830402 5.504741 14.626436 -1.783654 -19.464718 9.933534 -13.375978 10.370087 23.485249 27.577255 37.240265 -5.908507 -27.141762 2.9370298 -16.756393 -17.436935 20.150053 1.0060194 29.646646 19.340698 -13.072803 15.510394 10.385452 21.3589 5.330378 -2.4042253 -3.9871993 -4.6517873 36.79069 16.030739 -31.119467 -29.929668 2.4922183 4.5616 -16.040628 2.7295291 20.229805 8.597011 -5.091816 -1.3946357 14.658582 20.162535 12.913616 26.399948 -7.311086 -1.8533791 -1.6960862 3.9346743 1.6431034 15.074911 10.874533 3.98481 -12.526273 -4.527984 9.597092 12.967075 5.635614 -16.779846 -2.2701707 0.4945464 2.6674113 5.015415 -8.423206 -0.9619564 9.642364 -18.616917 1.0468992 4.948279 -19.54768 -1.4096557 16.859594 -12.825467 -5.837569 6.9297686 -13.790713 11.633612 -42.232605 0.42914116 -11.958276 1.1850497 -11.686116 17.6305 0.55851793 10.383361 -10.208359 -10.348257 0.09034682 1.3332514 26.54245 4.3516393 -13.444449 1.3061126 -1.7931771 -10.669765 6.024008 -3.456827 13.887556 7.429305 8.338797 -8.374448 -11.656648 15.673822 14.283915 2.591619 -0.94611084 7.449721 1.497382 -4.022601 14.07927 -25.232376 -15.370748 -9.690193 -0.41536134 -14.918686 -2.0623186 -7.581294 8.615929 -4.694726 3.4375343 -11.944147 20.304514 -7.263214 -8.14386 -7.6181073 1.8552502 7.3185086 15.827523 26.885996 -8.9800825 -10.947456 18.404879 -5.530415 -13.161693 -6.0142016 -7.6230206 -0.84280145 25.888546 4.124931 0.73761094 -2.9979556 19.776909 13.041485 19.898136 3.6617806 25.031483 -3.0240335 10.718686 -25.586176 10.9402 -0.3556711 12.800638 15.281663	1-O-[4-O-(3,4-difluorobenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(3,4-difluorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
5287971	7.00916 11.708038 4.790813 -12.288286 5.98641 -11.001661 -6.505752 9.850968 -10.323978 8.598246 16.820118 -14.2730665 4.9809537 -0.30205742 -1.1229101 -9.444504 -0.5241512 11.454142 -22.60996 0.9528246 -8.578919 -8.177552 -0.13198969 -20.873487 -9.514399 13.561346 -0.35898602 20.264044 -11.901283 -13.812115 0.54468364 -10.863478 -4.7174745 10.196476 17.80106 12.718583 -7.0378494 28.149687 -2.5587244 12.272906 -4.8175316 -15.563719 -4.3273025 -7.479032 -21.243317 2.423623 -0.14847231 4.1024747 -2.0295017 8.268716 17.550598 5.476924 13.979091 8.4273615 11.877937 -15.198575 1.614633 -2.7705026 -2.4321852 -8.631037 -1.6710955 -20.763458 3.2028463 24.129068 9.235299 3.4472096 1.4104201 -4.1612353 10.957922 -7.885068 0.59593654 -0.9343301 -11.427422 11.352618 -2.8048337 4.182127 -8.611429 12.940429 4.7165356 6.4399014 -11.405617 -2.0439565 0.45615935 13.611148 2.9150674 -0.5973956 8.17803 7.3472404 24.681034 -12.216114 2.2918425 10.545668 14.220516 -3.9751992 -3.327119 -0.22863802 7.809297 -0.9016227 11.891508 12.978569 11.38245 8.513805 -8.573315 -1.4353324 -20.966482 8.479276 3.2847614 -3.2763472 9.044239 20.829828 -11.6147585 6.412065 -20.069736 -4.079583 5.2976074 6.356247 -6.603897 8.011963 12.209711 16.361986 25.788712 3.8164375 -11.229779 -0.056447323 10.459917 -37.584183 19.909254 26.065525 1.2708846 18.315443 21.834799 -14.488077 -9.895276 9.222473 15.832985 -2.5213695 9.747686 5.1898885 27.587584 3.7230015 -12.127905 2.5021756 0.66623354 8.613452 23.978926 -30.34048 -6.179181 24.019958 -17.95241 1.8569361 6.701173 0.41988158 -19.21469 4.066952 -9.794147 8.891901 9.136533 22.343973 31.754166 -3.838462 -20.579674 8.710175 -12.364507 -14.522532 17.734411 -0.51233375 10.952185 20.690083 -11.059224 15.308374 12.185209 20.316685 -1.4770461 4.4063363 -4.1091003 -1.0467517 31.286306 9.296295 -19.882242 -22.418297 2.540109 4.644967 -10.386556 -2.5538292 14.413378 8.141256 -7.052697 2.6588743 8.447598 15.248238 7.3914757 28.082592 -2.6843064 -3.0484583 0.109960526 2.3718128 4.6767254 12.962974 8.0715065 4.3636756 -13.884421 -2.012116 6.723195 5.8980412 7.2716885 -10.092602 1.779459 -1.5475736 3.3370073 3.5592942 -10.2428255 -1.6853367 8.806444 -17.240013 -1.2393181 -0.8942794 -8.758257 -2.3882787 20.649323 -6.1168823 -7.3556604 13.67483 -12.085845 8.046838 -34.430244 2.3854325 -12.218325 -0.487289 -9.366461 11.725785 6.29846 7.1752443 -9.216294 -12.532095 5.084074 1.8679932 24.351284 -2.326765 -12.192222 -1.7900115 -1.8928913 -2.9273608 7.120782 -7.2394576 6.6648374 6.045921 2.3967535 -2.2407048 -5.7419963 16.432161 10.765466 1.8987048 -0.19914176 1.6719118 4.253711 -5.1509995 12.548029 -13.962046 -13.227905 -9.751902 7.1313567 -11.182134 -2.019594 -10.907161 15.396646 0.046370223 2.9726598 -11.525167 15.038632 -7.042534 -10.811075 -5.0269537 6.3532257 4.0145426 4.794533 24.382286 -6.2999897 -9.878004 14.272229 -8.444203 -7.4471383 -1.4820989 -9.323273 -2.3118114 16.588589 9.1085415 6.1161256 -6.9292717 11.376463 9.310527 17.343481 6.5241957 12.620493 -3.69214 11.361543 -13.088467 4.4203753 4.0069017 7.3654795 10.708427	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It is a phosphatidylcholine 34:2 and a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine betaine.
86290026	1.8139204 4.5618987 0.5325837 -3.0347927 -0.7247424 -4.980268 -4.697325 0.58623195 -5.7594814 5.841273 10.61034 -4.5158653 1.7390783 3.103834 3.5240345 -3.9780936 2.2931762 3.3558164 -9.670508 3.0463858 -2.3697107 -1.1315857 0.46143425 -5.3115573 -3.7704363 1.6447915 0.59356934 8.111916 -4.869444 -3.1928556 -0.93822 -4.193969 -3.6573327 3.835718 9.171931 5.001593 -1.072031 6.8511577 -1.0401229 1.0488698 1.63554 -5.4284253 -0.61179924 0.40887022 -5.5525126 1.9450738 2.2468028 -0.34082764 -2.9971347 4.5681357 6.0258904 3.6618981 6.417373 4.5767426 0.34632754 -2.3303792 -3.5030613 1.1634635 -1.0000755 -3.8961265 1.2081057 -5.1639705 -1.6487265 6.1895413 0.335671 0.98369634 2.2812407 -0.544304 3.6016045 -6.1672635 3.7137122 -2.96109 -1.6664529 0.1979205 -1.4045212 1.2052479 -4.2669272 7.6861777 4.528924 3.0516477 -1.0016751 0.25305784 0.83397967 6.73081 0.8150838 -0.5297185 -3.0297947 0.2323043 8.120018 -4.964475 1.586514 1.7813655 3.4383678 -1.6985848 -2.3848681 -0.30797938 2.533288 -0.6206228 0.8589535 3.5733335 0.6500832 1.2645383 -4.713418 0.9120336 -4.5285106 3.6989431 -0.7944428 -1.6432283 3.3719542 4.722669 -7.108902 0.6325389 -6.1245055 -4.030726 0.7693913 3.0333717 -4.816582 5.2129235 3.1612072 7.818834 10.65202 -0.4130104 1.122882 -1.416247 7.6822953 -12.831954 8.190526 7.338353 -3.3099997 7.711997 6.384904 -6.3095665 -2.644313 3.0087385 4.725234 -2.1038077 5.43932 -1.1752304 6.6688347 4.2042437 -3.1923568 0.2174538 1.3687309 1.4594778 7.649173 -7.948748 -2.9841173 7.666154 -4.50609 -1.7330941 0.4142875 -2.6139538 -4.3014455 -0.50991 -0.9978847 1.6586773 -0.2591102 4.3024764 8.766549 -1.4699184 -6.4445524 3.6158476 -2.7205596 -0.8238146 6.9096704 -0.1126207 1.5041584 6.10821 -3.8522954 2.9210575 2.8539634 5.7390714 0.97822535 1.8629417 -0.34816766 1.853926 9.11581 3.8218565 -2.9524283 -2.927443 -0.8693301 5.643595 -3.1685026 -0.5557272 4.445188 2.2437484 -2.006406 -0.4893614 3.1283789 4.241511 1.7781402 8.094345 1.976523 0.7918604 1.2168045 1.9067537 5.541342 2.4543643 2.951734 1.811564 -1.0630525 -1.4537683 3.550533 1.8406761 3.5456681 -1.7192808 -0.46922886 -3.543341 1.9622445 0.18179888 -4.8156314 1.066647 3.3887284 -5.602298 2.671843 -1.8813705 2.2816489 -5.574321 1.5342343 -2.753509 -3.7109787 5.714316 -5.4140344 2.3693256 -9.173762 1.310017 -4.985959 -0.7092121 -1.5828587 3.263673 3.396332 3.3594012 0.65923303 -2.6033206 2.0339751 0.22696447 7.279964 -2.123402 -7.171384 -5.014451 -0.911289 -1.6362491 1.4903295 -2.0054107 -0.98902345 4.1416855 1.043812 -0.7895292 -2.9369466 7.4794617 4.496865 2.3742921 0.86650234 1.0769184 1.5202839 -3.6988668 5.58732 -2.268006 -5.3606915 -4.298281 3.9625697 -3.1095545 -2.1572623 -2.4385562 1.9944292 -0.57948685 3.925621 -0.40154546 4.7836714 0.43153614 -2.7209423 -2.7277308 -0.08948893 3.7297332 1.2221569 7.818522 0.8375047 0.57479376 7.170334 -3.6870446 -5.379597 3.3052075 -3.6856825 3.567057 7.6086454 3.0640287 2.7943664 -3.9697616 6.3627453 5.7897353 4.6197996 -0.05907473 4.647653 -1.7692499 3.4099894 -0.7317514 -0.062685385 1.1324465 1.7017398 1.4017481	(3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl sulfate is an organosulfate oxoanion that is the conjugate base of (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate.
72715812	1.7861881 8.283405 -1.9500244 -5.7738414 -4.8555894 -13.346582 -2.4302974 0.6174708 3.8417058 4.06153 9.573333 -8.243621 -3.9210382 12.960283 6.050344 -0.13787127 10.789356 0.9722894 -19.637465 8.895886 -5.3856297 -14.2782545 -3.8171332 -5.7254558 -1.6778347 0.08774185 -0.04235591 13.671575 -0.80836755 -5.744437 0.47008473 -3.5377104 1.8976966 9.545356 11.3479805 1.8767691 -4.0909667 7.8820567 -0.45227182 -2.9365394 -6.172594 1.3518392 0.7696872 -9.139943 1.9575096 -1.5325543 6.368667 -2.634685 0.87109715 13.1522455 11.323654 -4.3437624 7.7291465 5.9778714 3.8630588 5.240789 -9.300255 -0.24012621 -7.419542 -1.6612135 -0.21954739 -4.0045514 -4.7807384 9.687792 -4.5447264 -2.32865 4.116117 8.060971 -3.03773 4.353423 1.7008475 -0.88078594 -7.6598 -0.38505888 -1.8213289 -9.013007 -13.967597 15.727704 10.720619 12.498915 -6.437053 -7.5479817 -2.0476186 4.668623 1.5888984 -5.208757 2.9863567 -5.1540685 13.116866 -5.1692185 0.5066491 -1.3143169 -4.6708093 1.561152 -4.0525723 5.7841535 3.7224584 2.7145662 -3.1145258 -3.1879833 6.677656 -12.807883 -15.502789 -1.8745117 11.946908 1.978512 -2.7036583 -6.0645 -2.0225198 1.7630782 -8.421392 -1.1819401 0.7402588 -0.5456872 16.333538 -7.4592695 1.021404 -2.093504 8.497498 9.085345 9.1081705 1.7295897 -12.242246 -3.3930838 12.659327 -15.12974 14.018888 6.2566595 -8.636519 5.418764 4.5886374 1.6908512 -17.48512 6.9890356 20.171534 9.02313 4.914502 -3.526114 10.590799 15.287279 -6.60629 -3.1196518 -4.598396 4.979712 15.214397 -6.2938776 -6.559618 9.085034 -11.576564 2.577256 10.139535 0.63211834 -22.157417 2.9410908 -2.9490075 2.989061 15.258704 5.215926 1.6135948 -9.360225 -10.727622 2.668415 -5.830045 -2.244587 5.9769554 -7.9566236 23.945118 9.492709 -10.673906 -6.4254045 1.2423395 7.4159036 7.731871 -3.900275 -2.5990584 -1.6706163 8.232437 6.0122333 -1.7754147 4.395778 -1.4839714 -0.052744236 -12.575439 -3.6196172 1.5964577 -7.4154224 -7.680738 4.3396826 2.8399105 1.3053855 4.144794 7.681702 0.9006103 2.4752188 -8.72296 0.36219412 6.5473332 -3.5444708 0.09824574 2.9272258 1.7455064 -9.871097 5.080413 11.041474 4.0241218 0.27584058 0.6945108 -1.5354125 5.4240856 6.4545126 0.32177335 7.010555 -3.3622336 -3.0051975 1.9620272 2.720955 0.3890508 3.047217 0.3028717 -3.3534837 1.3940427 -8.654416 -1.4495509 4.403553 -9.161955 -8.28287 0.45373365 -4.3450603 2.9995036 -2.805495 7.0987782 8.344351 4.4978046 -0.68958926 -3.1007648 0.9438658 1.3858399 -2.0389163 -3.77313 -7.7159605 -1.2404512 -9.117282 -8.545385 -0.56904453 3.2918725 -5.0524197 2.6542814 -1.2370821 -2.7322898 -3.3562121 4.8800097 6.6724105 0.055388793 4.520209 2.2515042 2.7062576 4.867783 -14.281558 2.9423122 -2.508642 -3.5579188 -7.9925957 -6.467975 -0.32297122 -4.23108 0.14941663 5.088517 2.958618 7.346321 3.2151961 5.0230513 -2.8770647 1.4538267 12.26253 14.478922 1.6417269 5.6261487 1.3575863 2.6633208 -2.0263069 -13.116721 -10.29385 -6.6565137 7.803511 9.072181 -11.72059 -1.1604519 -2.983166 13.189795 3.458918 1.7649645 -3.945971 16.7724 -2.286963 1.6019135 -14.24206 4.8362327 -4.783343 6.789087 9.342602	10-carboxy-13-deoxycarminomycin zwitterion is a zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxycarminomycin; major species at pH 7.3. It is a tautomer of a 10-carboxy-13-deoxycarminomycin.
6278	0.37350705 0.9224225 -0.5435575 0.34856144 -1.6188074 0.7073066 -0.32894868 -0.80447906 -1.0689582 0.24116637 3.012562 0.39533418 0.5020152 0.31658357 -0.19263889 0.9328301 2.3487332 0.19625261 -3.73312 1.4255302 -2.8678646 -1.1671292 0.6404983 -0.8524313 -2.6013606 -0.042779148 -0.909366 2.7997613 1.2786025 -0.47299325 -1.7663685 -0.3647239 3.1126156 3.3857563 1.0567379 2.2279627 2.3749723 -0.38820785 0.8914526 0.8263158 -1.4909098 -2.4320037 0.18389133 -2.3030272 -0.4773742 0.1934427 2.4301894 -3.1394098 -1.5138776 -0.88304985 1.5384951 0.782105 2.7733586 0.20789517 2.6248598 4.5232596 -1.5590482 -0.5839611 -1.6207489 -0.7135772 1.6973915 -0.4610176 1.8992043 2.9129825 -0.036532678 0.4385621 1.3986828 0.85847735 0.2855871 0.6895876 0.023676217 3.1040041 -1.2367628 0.02690348 -0.051038146 0.96539974 0.86746645 0.2329892 2.246767 0.3435952 0.60644674 -0.03911999 1.2537274 -0.017290503 -0.1996088 -1.6197187 1.1784197 1.3263236 2.2615893 0.65120745 0.2955018 -1.4153912 0.84084415 1.2910694 -1.8172803 2.5484314 0.14748728 1.2500213 0.15797392 0.60673356 3.4378016 0.6773877 -0.32087028 -0.7159644 -0.5537022 -0.28635833 -0.5482018 2.4908192 0.7679539 3.3056898 -1.3170812 -2.5573523 -1.3427403 -1.9893148 -2.1370473 1.0245607 -0.51222026 -0.03200107 -0.7813919 -0.18640912 0.19532232 -2.7210274 -1.5448016 -0.6479852 -0.88130057 -0.975469 1.4803613 0.41567588 0.26507843 2.0783758 0.60771376 -2.5031137 -3.2125099 2.4839854 1.3890467 0.8363976 1.2302451 0.115885854 1.5929061 -1.1837269 0.25347143 0.12847227 1.1548946 0.49003696 1.4825448 -3.2468493 -1.673827 2.7686958 -1.3259597 -0.47957838 -0.34961894 -1.2215264 -1.2643627 0.6994787 0.71856636 0.5633815 1.6453426 -0.11108804 -1.9892082 0.18440005 1.4774352 0.059287965 -2.81951 -0.26198286 -1.647119 -1.0359606 4.2544265 2.0380402 -1.5446459 -0.6057019 -0.13697912 0.9310723 0.97736955 -1.6590157 1.873738 -2.580296 2.2078867 -1.697974 -0.13202332 1.0497272 0.9864409 0.16429794 -0.12261117 -0.92690057 0.7328439 0.7726669 -2.230822 1.4556648 0.2878078 -1.6648515 2.023729 1.4103609 0.55213976 -1.3261701 0.4168912 0.83805573 1.1098001 -2.9787254 -0.48285875 0.21912646 0.20504005 -1.2315618 1.8831366 -0.08566934 0.3694247 0.38023984 -1.447057 -0.9460755 0.44643912 -0.6690098 -0.92219937 2.248894 1.6428123 0.604704 1.9832648 0.2727103 -0.97338694 1.1128619 -0.009735227 2.5295742 2.3806458 -2.7205493 -0.09875127 -0.22865993 -0.62088215 -1.2163337 0.11163217 -4.005316 2.2383146 -0.7439072 2.3388863 1.7865946 1.712052 0.9238161 0.5479148 0.47350875 0.1975532 0.3103829 -0.84653497 1.3759873 0.3696659 -1.1915807 0.40582663 1.3140095 -1.4571701 0.079692155 1.3045508 0.20004576 -2.818811 -0.9620502 -0.2622622 2.2558079 2.8153365 0.37733102 -1.5544047 -1.0745312 0.3957237 0.48102623 1.037622 0.21088019 -0.16692549 1.9780014 0.23623079 -0.558133 -0.20196678 -1.701261 1.1091211 0.015733957 1.4257358 0.18822953 -0.02075769 -0.93780243 1.303673 0.62209296 3.1660326 -2.7705019 -0.38055408 1.8000404 -1.6294717 -0.17208022 -2.691378 -1.4159116 -3.5338025 0.7795937 0.33516955 0.7556628 -1.025208 -1.2511691 -0.22518367 0.16955674 1.3381665 1.2828686 0.12951887 -2.6953053 2.0826905 0.77853286 0.19552137 5.055787 0.85295093 -1.4723133	1,1,1-trichloroethane is a member of the class of chloroethanes carrying three chloro substituents at position 1. It has a role as a polar solvent.
5283571	4.5903964 8.4714775 4.43077 -15.656048 3.813646 -9.729359 -5.9071345 10.884247 -12.164474 6.425157 11.849938 -15.715713 1.9822255 -6.568382 -3.0852325 -7.6121936 -3.2663646 10.809841 -18.471895 -1.2613304 -11.155263 -7.6135783 0.22916651 -25.422304 -4.7438974 15.850164 2.3612785 15.216677 -11.193951 -10.054198 3.505519 -10.43276 -2.0317426 11.17071 13.674159 11.959951 -10.362257 26.566072 -5.0714755 14.170286 -4.041146 -19.249962 -1.1364025 -3.3175015 -18.832388 -0.49822158 -5.7072253 7.256424 -1.9699448 13.661038 13.415032 8.201229 11.7622175 10.427877 9.136345 -14.267566 3.7757218 -0.9581742 1.7614775 -6.985211 -3.613354 -21.20012 3.5306134 23.914127 12.212113 1.0252355 -1.0437934 -2.5810409 5.1863313 -4.9598403 -0.91848505 -4.0756826 -8.428951 11.063355 -4.649997 1.4846482 -1.9817009 10.887849 2.1714787 2.5954013 -14.4268 -3.3324811 1.6790038 14.629983 4.606976 -1.165652 6.4742312 5.4579077 23.89583 -11.146106 5.7549825 12.3368 10.466026 -2.793219 2.3215847 -1.3122307 1.6789442 0.8494552 9.256938 15.59025 10.8563795 9.468209 -9.754437 -1.4646487 -15.6279125 9.848115 2.4149683 5.4989133 7.52831 17.16849 -10.295277 10.6512 -15.562178 -4.1581745 3.1457946 -2.9543502 -4.9648952 8.851308 11.9425125 19.398973 22.775984 8.2621355 -13.345953 -0.28217548 8.765584 -28.317019 13.652113 21.346552 1.8470738 11.819632 22.190113 -13.001132 -7.2499027 8.331866 13.298423 -6.57068 8.757608 4.623799 26.059998 -2.1197004 -12.923473 2.6545987 3.0072868 10.395879 21.597712 -29.436932 -10.40961 21.30555 -16.523266 2.1558156 6.2632127 -0.9540074 -12.835565 6.637995 -11.053194 6.518959 10.5292425 20.21491 28.4501 -1.5467947 -18.671093 4.609819 -11.010743 -14.80039 15.646424 3.5467076 11.456661 17.389233 -8.37651 14.39537 6.8523264 18.187979 -3.2893806 0.8808053 -5.79101 -1.1973139 27.332571 11.164876 -25.30249 -26.70087 1.8040606 3.1083953 -9.907535 3.721584 14.588872 9.477029 -3.583032 0.17073119 11.131795 18.339388 5.1869226 24.38593 -6.505577 -1.8980104 -0.6069913 3.499848 1.8237678 13.480033 11.172838 2.7965627 -11.429624 -2.045789 6.731585 6.378988 4.057945 -15.760425 1.0655897 -0.024591595 0.75524247 0.32937363 -7.6026626 -1.5734034 11.022488 -18.031422 0.26117748 -1.0414777 -13.728092 -3.77091 16.231403 -7.852181 -6.608113 12.0977745 -9.228512 9.29917 -34.61011 4.7697387 -10.628982 0.4049186 -13.382884 16.10983 -0.6869921 2.9174492 -11.023788 -8.469164 2.0260112 -0.33678004 20.642662 1.4125379 -9.514516 1.8807065 -2.0383823 -7.4911995 7.330115 -5.661748 7.964647 8.416616 3.9886954 -6.132036 -8.517412 16.212534 12.053228 -1.4589595 -1.9429207 5.260188 3.4663403 -7.9997253 12.513112 -13.658801 -14.140061 -8.5113535 3.533898 -11.356604 -1.7838304 -8.419386 10.976298 -0.29794526 2.9159937 -12.249887 15.976362 -6.788818 -10.34607 -8.141434 1.0998775 4.309617 1.4449927 22.419699 -8.236645 -7.185716 14.776667 -8.304715 -10.597488 -0.76081896 -5.3966465 -3.245747 18.288637 8.662374 2.251857 -0.57025063 13.50211 11.968099 16.274239 4.6584964 12.047679 -1.0666132 6.5495605 -14.053194 10.3570595 -0.5075262 8.601965 9.254012	N-tetracosanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine, a Cer(d42:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid.
440017	1.4347211 1.4730525 -1.0982867 -0.44609454 -3.0777807 -1.3673384 -0.39131102 -0.58474976 3.3595066 2.9983373 3.190854 -2.631101 -2.290181 5.507431 0.9894483 0.11159383 6.505349 -1.3613316 -5.7367973 2.066512 -1.033161 -6.9745517 -3.2113454 1.0675164 -2.6054077 0.6784693 0.16776636 5.717522 -0.24546498 -3.485202 0.8822102 -0.138663 -0.7706568 2.97309 4.879585 0.59253174 -1.3497065 2.1819134 -3.4716961 -1.036352 -2.3160987 2.5584888 5.432561 -2.4304745 -1.4429384 -0.13393313 0.4960606 0.076295 -0.39722893 2.3196757 2.8443935 -3.058408 2.6336284 0.41365442 0.47400612 4.4212203 -0.16235034 3.4367113 -0.8899588 -0.14722289 3.5434544 -1.5865105 -1.6945804 5.108136 -2.7888844 -2.6489494 2.1828384 3.6339297 -0.8868687 -1.9670514 -2.281233 0.3298968 -4.267947 -0.70881236 3.1005929 -2.0823653 -0.90126824 4.0664477 2.603645 3.1007638 -1.2862554 -1.3656487 -1.1958123 3.6826925 0.7862747 -1.9032035 0.8198964 -2.2886853 3.7013936 -2.196704 1.9438479 -0.8045795 -1.1392953 0.40148887 -0.8174586 2.892399 1.1481633 1.9488337 -2.870187 -2.1359046 0.43163207 -4.738416 -3.1080718 0.43595624 3.4209065 2.9418254 -2.927818 -3.5874906 -1.6478945 3.7580724 -4.664026 1.5578549 1.7954427 -1.2692269 4.0214024 -2.3764093 0.20715952 -0.8322145 2.4583275 4.003123 1.514551 1.2356184 -1.5379564 -1.2646333 4.344343 -5.2973 3.824631 1.4361206 -2.0210857 4.4493666 0.88400286 0.49360573 -4.377272 1.0987116 5.627319 1.7333368 2.1554294 1.958099 4.3837485 5.6366663 -2.9890542 -0.23172161 -0.62554395 1.4276793 1.9588847 -2.6582584 -4.7495294 2.5310204 -1.8775281 -0.72872293 -1.0892445 -1.0508809 -4.239048 0.6217483 1.9279202 -0.8582174 2.8616536 1.7124698 3.2444677 -2.9477608 -2.4868317 1.141434 -3.1117275 -0.80621976 -4.6470075 0.12604034 5.4373674 2.1345375 -4.5142536 -2.23522 1.7016202 3.798369 0.31132418 0.42026794 -1.5165234 -1.4222813 0.90429175 4.075625 -0.8694859 1.4023145 -1.6772033 1.5347568 -4.183072 -0.09839959 1.4881986 0.13491851 -3.356294 1.58469 1.4738976 0.4967016 2.993571 3.1859043 1.875346 -2.56198 2.6567323 1.001799 3.40819 0.29069382 0.9586895 1.3518839 1.3259887 0.37666202 2.3814268 4.0240326 1.5420322 2.35371 2.7938952 -1.0167568 1.8155155 2.1986392 0.8116116 0.6467295 -2.807444 -2.6749012 1.2521744 0.9468857 0.38778853 -0.8428476 -0.3716177 0.85661936 1.4450554 -2.7873435 -2.0184286 0.86782813 -1.0125722 -3.5534317 -0.7618367 1.2934821 0.70929754 1.7451502 1.099974 1.8512018 1.1320682 -1.5172479 -0.29208842 0.79949164 2.187826 -0.49105924 -1.5816214 -5.3846955 -1.632912 0.6558392 -2.4130042 1.489929 -2.0146818 -1.0919867 0.031193137 2.815541 -0.7454922 -2.7796183 1.1059227 0.7129787 -2.5664418 0.24436222 0.31154078 2.9337451 2.6247435 -1.4276487 0.7700393 0.53641444 -3.1677406 -0.1810343 -2.680265 1.0705539 -1.5738477 -2.2209003 1.6301237 -0.23618741 2.3900673 -1.779344 1.4138596 -0.64255685 -1.6428243 4.5364513 2.986178 0.05869177 -0.41337517 1.1504836 -0.8792071 -2.641126 -4.860117 -1.7471764 -0.133199 1.056296 0.81768054 -2.8247886 -4.506983 0.486979 5.5672493 2.4390888 2.4529147 -2.140643 7.3560314 1.2554208 -2.642089 -5.774914 1.4770044 -1.6416502 1.3871728 2.6217468	5-hydroxycamphor is a cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 5. It is a bornane monoterpenoid and a cyclic monoterpene ketone. It derives from a camphor.
70679126	-5.318922 11.434654 6.8144145 -1.0878412 1.3359494 -33.619 4.077424 -0.8385626 20.20663 7.689109 -0.5264596 -8.507625 -15.266423 9.201802 8.2097435 -4.567295 8.709512 -15.200834 -39.42437 18.724115 -9.483904 -26.291174 -19.166964 -8.9892435 -14.728058 3.7267787 5.3078413 10.195631 2.604066 -11.03819 3.9936965 -3.3700697 5.580003 15.095643 27.701412 1.2092614 -8.554636 17.22251 4.9586086 0.7474293 -18.162825 7.4925036 -2.7496338 2.1783905 -5.738445 0.12556407 -1.247299 11.959137 -2.1824865 35.41306 12.535813 -5.0965614 17.111 3.1963217 26.240608 -0.00066782534 -6.1803055 16.778826 -5.824026 -4.114095 8.207684 -12.302117 2.6196723 8.967251 -11.075113 0.61473614 8.16627 6.5325294 -1.3999411 -12.604543 2.0020924 8.019277 -18.20522 7.0501127 -0.13390133 -10.830668 -28.93264 18.355164 -1.4363511 3.8540008 -16.572021 -12.900704 -9.620127 5.126109 9.621259 -4.3594937 15.416711 4.732829 13.936452 -5.5784016 -2.4459708 -0.103210606 -0.1427854 7.323397 -3.3196592 -7.621421 15.560887 4.709451 -0.33120137 -6.20886 16.318382 -1.0803617 -23.573748 -1.3008759 14.876103 6.305354 -2.6200497 2.3652308 3.29531 9.2168255 -12.852758 9.942508 5.732273 -3.3768198 24.409346 -16.233406 -7.0268784 9.457808 17.24134 13.776678 15.476108 5.330247 -19.13598 -6.5119715 11.587315 -32.469967 27.70537 14.172035 -20.573526 14.534337 0.31434345 8.463811 -21.689222 28.16113 35.67827 7.0613585 8.41956 -5.6601715 27.837273 23.10133 -13.1017685 -0.3319027 6.1122737 8.069998 37.59989 -14.099938 -13.079237 27.802519 -21.383924 3.3990335 14.677513 6.76793 -16.870369 7.3594165 0.54724514 9.320061 30.87975 17.027853 33.902287 -7.6389666 -31.71566 1.4286921 -15.439134 -1.7517368 10.257872 -4.880066 46.68456 13.51995 -18.953758 0.3071764 13.582718 18.883976 14.5745 -3.7381253 -5.268125 0.7340225 23.685968 22.50081 -5.7290354 -3.6050344 -17.435993 3.663135 -16.914244 0.8654744 2.290909 -5.7471952 4.64377 -13.6332035 5.6516385 -1.5975492 12.228323 8.88521 4.623136 10.735101 1.4809098 12.617844 3.2959914 2.2611709 3.8716714 3.879447 0.32675886 -3.2822945 9.022277 22.471897 8.309274 -2.0081341 -3.0781898 0.8324704 -0.7444986 13.19119 3.7288585 -4.3510065 -12.312079 -6.2739096 -8.469644 14.741734 -4.7206545 0.05124034 8.890122 -9.94702 -3.386529 -0.28862903 -2.442148 16.38883 -7.1824064 -15.65948 -16.341267 5.735399 6.870125 8.689177 -0.15851101 3.9744027 3.6470246 2.2703257 -3.838387 2.7122293 17.849007 -1.3916115 -23.383947 -10.569018 -5.0556073 -2.0547843 -1.007627 -4.7023864 14.158348 3.7693748 2.7910702 -12.053763 -4.803403 -3.1373947 6.089081 6.0416136 -10.316981 9.668875 10.459861 14.211116 0.46264917 -24.578869 -10.919887 5.846792 -11.355866 -11.185263 4.056766 -2.2734003 3.361415 -6.873696 12.089526 9.804643 17.173126 -4.078776 1.5455374 1.3786033 2.843309 2.1562836 25.36109 23.937218 -2.9855986 -11.4369545 12.843569 11.4563875 0.15928537 -4.286761 4.3620996 0.42782092 16.76829 -15.358367 -9.389314 -6.322708 20.339428 5.844633 9.804673 -10.846697 29.775007 -2.848815 7.5679593 -25.99586 -4.493771 -5.946265 14.439782 7.187673	Beta-D-Galp-(1->4)-alpha-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino tetrasaccharide comprised of beta-D-galactose, N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamineresidues linked sequentially (1->4), (1->6) and (1->4). It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
51351810	-4.3668733 15.519209 9.030988 -0.07279747 2.2241337 -41.338078 4.317463 -1.1524143 25.516653 8.004908 -2.041569 -10.863413 -19.375624 14.452003 10.31075 -5.131532 10.537767 -16.901861 -49.559948 22.955042 -11.220741 -30.662945 -22.396433 -10.589749 -19.764898 5.566176 4.75466 11.695135 3.618319 -12.3599415 4.0022664 -2.7504852 7.0641356 17.987223 35.19769 0.13824454 -9.646592 20.437355 5.12423 0.10586215 -23.709173 7.721713 -3.7951188 2.9959164 -6.389298 0.7991516 -1.4484787 13.351918 -2.1399686 42.59484 14.394114 -5.866846 19.78608 1.8228229 31.291704 0.96748775 -7.844439 18.906961 -7.0638127 -3.8605943 8.752735 -15.371778 1.4427218 11.300781 -11.935183 -0.7677176 8.043235 8.495112 -2.4605181 -16.620361 2.1732855 9.751938 -18.81694 9.840541 1.5220951 -12.4126425 -33.26476 23.717476 -3.42471 4.547131 -17.605703 -15.385863 -10.209117 5.2866683 10.14821 -3.679084 19.299028 5.6333156 15.360034 -7.8937454 -2.2495427 -1.7001095 -0.3009183 6.1054506 -2.6322453 -10.207918 18.368443 6.338289 0.09172776 -7.42444 18.709991 -1.0368257 -27.931581 -0.95579046 19.16443 8.861547 -0.6562183 3.7820845 4.245889 8.916774 -14.299263 12.51193 9.031997 -4.946866 29.846758 -19.230444 -9.300476 9.734471 21.655914 15.623825 19.77842 6.012796 -24.517653 -7.8685784 11.787671 -40.110325 31.628855 16.200516 -25.508593 16.789232 -0.5730355 8.430236 -23.271355 31.344639 44.23784 9.625554 11.891502 -6.3588066 30.034548 27.445446 -16.264637 0.71441734 8.133444 7.9549804 45.394024 -14.355863 -16.537186 32.330658 -25.501574 4.977628 19.803894 7.976215 -19.491468 7.542954 -0.9108418 13.563977 36.750286 19.984049 39.41194 -9.197958 -36.61606 2.6439962 -16.911983 -1.624103 12.224445 -5.277191 57.709583 15.052086 -20.150146 -0.031421863 16.53721 22.326225 16.839382 -5.869956 -5.8461304 2.7423086 26.023018 24.209772 -5.8695745 -2.1896532 -22.027836 4.645535 -20.721558 -0.043021 3.168315 -7.644088 7.563397 -17.72054 5.6742077 -3.1848698 14.011633 10.915848 4.781931 13.427266 1.9608846 16.006685 2.9506285 2.5095725 4.1032186 4.1316786 1.4413209 -3.042385 11.107037 26.3388 11.046769 -2.528712 -5.787469 0.6616511 -1.2085267 16.583763 5.028118 -4.9663506 -16.39086 -8.040626 -11.101272 17.269627 -4.815112 0.9154067 10.654674 -13.80644 -4.7499394 -3.1764002 -0.9222325 19.198675 -7.690347 -20.21396 -20.242706 4.919286 10.297842 8.243901 1.1643467 4.7368646 6.352898 3.9648156 -5.556792 2.4482644 23.758562 -1.0368392 -27.51753 -12.652022 -7.7906933 -4.765617 -2.2348933 -3.7084894 18.1003 5.1355515 2.6714995 -15.218398 -4.6424065 -4.1752954 6.4308896 7.1192045 -12.9839 11.790318 14.466001 18.73579 -0.3834238 -30.545282 -14.532033 7.495906 -15.283376 -12.272971 5.6195693 -1.5298241 4.240313 -8.938305 15.3714075 9.720945 18.544054 -3.2515295 1.4582763 2.5231738 2.1589746 1.1466767 31.085434 30.361732 -2.3041174 -14.160893 15.065495 13.063582 2.61639 -7.2630825 3.601345 -0.49673653 19.946508 -18.011244 -11.993941 -9.424629 24.327873 7.476806 8.572951 -11.816019 36.01285 -2.3944116 9.694085 -28.91122 -4.7081347 -7.9695177 16.51187 8.388091	Beta-D-Galp-(1->6)-beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a linear amino pentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->6)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.
20848875	2.5992398 6.9219112 -5.592622 -1.9173033 -1.2242681 -3.985098 -9.2797365 3.3319633 -0.53963643 0.49464697 4.1813707 -8.211363 -4.084136 11.563532 -0.52769685 1.6777151 9.721667 1.4961141 -9.119852 7.8468447 -7.0663824 -1.3681495 -4.4778376 -7.108487 -1.8546996 -0.5478911 0.0818851 8.42434 -2.9843912 -2.8755767 0.8158848 1.8053459 4.5991516 5.9023776 2.0960429 1.1003964 3.8101315 3.4936857 -1.9426892 -1.9792749 -4.04091 2.4275491 2.7790182 -2.7539306 -0.8755097 0.2357438 5.23017 -5.108616 0.92273253 0.5482979 4.1462927 -0.86104465 1.8921196 1.7314593 -2.992152 1.3410461 -2.0352223 -2.5651703 -5.571974 -2.7745936 3.168417 -1.0659413 -0.041697294 4.139416 -3.2824206 0.9855943 -0.12221945 4.4574575 1.0961399 1.6512142 0.34508544 2.2613142 -2.015264 -2.8874934 -0.80160475 -4.297821 -0.5975222 9.161299 11.776221 7.596244 -1.0775764 -6.522321 0.08997263 5.7842283 2.7229385 -5.778315 1.6768826 0.3868887 12.583253 -6.233834 -2.3423495 -5.549577 -2.4397163 0.9986858 -3.4647892 5.148744 -2.4026628 -3.1620345 -6.213325 2.835286 -1.1606454 -7.484493 -8.216757 -1.6952139 5.66603 1.028977 -0.3573063 -3.0918097 -3.271404 5.931865 -1.9317126 -0.47234318 0.43217865 0.31873515 9.093228 -7.9062505 -0.43713993 2.1798174 4.707857 7.3771477 2.540712 -2.9196765 -7.629633 -1.2241789 6.970427 -5.9979362 10.936486 6.5330186 -0.22253439 5.4922576 5.412796 0.036583126 -13.367479 6.7723546 12.970558 3.6274092 2.927853 -1.9547051 3.5048068 8.5656 -2.524438 -1.8590286 1.812371 5.881215 6.963393 -4.875666 -5.601074 7.2934914 -4.7515955 2.1602087 4.216886 -2.3508594 -7.9777446 0.1692027 -2.486538 -1.1494669 8.019395 2.7566407 2.8174646 -5.48279 -4.249555 -3.198838 -11.418874 -3.0807555 0.1280626 -9.389123 11.578389 2.363825 -2.6968327 -4.4105506 -3.4147682 -3.1393452 9.942227 -3.2916284 3.9343 -1.2865951 0.95858157 4.230985 -2.7360475 4.3413787 6.545683 0.07753697 -3.6780832 -1.589041 7.7812986 -2.358853 -3.2388678 3.3043337 -0.023529585 2.213802 10.5897255 -1.2089291 2.709597 -2.920143 -6.1496825 -0.617679 0.64154553 -2.6453674 -2.0420053 0.7978444 4.613241 -4.754799 0.5100016 2.0038111 0.5465077 5.772633 2.7898035 -4.005955 3.6454554 5.863863 0.5287341 5.4874034 0.86458725 4.0216784 8.701169 1.2628891 0.03688848 -2.307682 -6.206893 -1.7215862 5.4411993 -8.561866 -7.9648256 -6.0725374 -5.963119 -3.6595156 2.5459073 -3.941658 1.5932028 -2.5424185 -0.98331684 5.617272 2.7754848 -1.7822574 -1.6645036 2.7482033 -0.57963663 4.4093833 2.0760772 -1.266316 1.5302317 -10.771263 -9.36741 3.679052 -3.1643178 -3.5173268 5.634419 5.0286674 -6.2556 0.34040025 7.272561 6.9209905 7.467626 -0.20604852 -8.115514 2.5964246 6.309714 -8.9491415 3.4987528 -7.413807 -4.4079475 -2.1213639 -6.150256 5.1882763 -10.338371 -2.84824 -1.8403318 -1.9826449 1.5924081 3.6770475 2.985283 -0.6030923 0.10516387 7.7995596 12.398915 -5.6441407 -0.5718107 -1.2904348 -6.0119553 -3.4562752 -9.4941635 -4.9161997 -4.8534794 3.956637 2.5392525 -6.8750086 -0.88052624 -2.127832 2.7703574 -0.73502904 0.9673588 -4.1459246 12.544834 -4.666838 1.1813996 -8.661794 1.3375055 -0.67126596 0.3462888 4.783407	Ciprofloxacin dihydrochloride is the dihydrochloride salt of ciprofloxacin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antibacterial drug, a topoisomerase IV inhibitor and an antiinfective agent. It contains a ciprofloxacin hydrochloride (anhydrous).
935	0.10044483 0.055376045 -0.010365192 0.029779712 -0.0782353 0.05794753 0.045322582 0.06339422 -0.020599363 0.1719406 -0.037663538 -0.113666505 0.037619077 0.035691038 -0.01617721 -0.13080332 0.12384439 0.022253277 0.030882038 -0.0067850393 -0.064910196 -0.114934325 -0.09994895 -0.038468063 -0.02206292 0.24912418 -0.0740363 0.1023102 -0.059624195 -0.07236894 -0.16260763 0.014194555 0.054769907 0.01214461 0.017182091 -0.024612393 -0.05115669 0.16656259 -0.12167057 0.1797185 -0.12186991 -0.16293392 -0.009072321 -0.10646599 -0.053231847 0.14546421 0.04461599 -0.16838022 -0.16100733 -0.22756685 0.040974475 -0.12056036 0.1077518 0.121316604 0.1060114 0.18397582 0.05510803 -0.03215725 -0.067955434 0.004460429 0.22906244 -0.15971987 -0.079166375 0.12562917 0.008351926 -0.09408916 -0.029906081 0.22851181 -0.04123726 -0.08614013 0.025381327 0.03262363 -0.29837686 -0.15824454 0.062683396 -0.09577355 0.03175019 -0.064234085 0.1500891 0.03826342 0.0774686 -0.103642106 -0.06574365 0.02287648 -0.025701812 -0.02647906 0.09063105 0.16059764 -0.029062167 -0.014469633 -0.09748558 0.099087946 0.06878403 -0.06263253 -0.21708451 0.17938624 0.0014980992 -0.037160404 0.024017215 -0.037422 0.20726007 -0.2393014 -0.16575356 -0.09878533 -0.0049856114 -0.060062 0.057968885 0.030169327 0.023709357 0.15051672 -0.0016795439 0.12358473 -0.1066962 -0.046440013 0.09847953 0.031868517 0.040869914 -0.2410092 0.026534058 0.106841765 0.17518201 -0.060902756 -0.1511182 -0.00957627 -0.00801007 -0.16341612 0.10170137 -0.055581037 0.036723886 0.1844404 0.0747212 -0.10325014 -0.07263522 -0.072685264 0.2520219 0.049823407 0.17603123 0.081896186 0.29700065 0.06222406 -0.12604389 0.003168829 -0.023693949 0.090291485 -0.052617602 -0.1194718 0.006577727 0.07217894 -0.021218138 0.08316294 -0.066966824 -0.021586854 -0.2920858 -0.119052075 -0.07303243 0.037000794 0.22763127 0.123699114 0.07888109 -0.058161907 -0.034477923 0.10724642 -0.08069474 -0.07168699 -0.05047664 -0.09864194 0.052883163 -0.0013264058 0.037551023 0.06502598 -0.061394013 -0.014193796 0.046581 0.03810363 -0.0030483364 -0.028676828 0.12449868 0.1456336 0.07772152 0.058226477 0.029706383 -0.054865237 -0.12802604 -0.23967591 0.13914083 -0.118866794 -0.21797003 0.1908388 0.18060774 0.025039325 0.2792504 0.26171738 0.02199566 0.018102365 -0.0920058 0.112227105 0.22069648 -0.054333877 0.020675171 -0.018044151 -0.15088595 -0.09469906 0.13601817 0.17172587 -0.03490234 -0.065106526 0.11601174 0.019132582 0.026993949 0.12332442 0.030085882 0.16050193 0.13165244 -0.09923894 0.193139 -0.1254995 -0.06542153 -0.045828387 0.116881475 0.06236384 0.10889729 -0.066818535 -0.01643757 0.11049381 -0.18241048 -0.1579885 0.0049914634 -0.07232739 0.056727167 -0.13591726 0.12717633 0.016811574 -0.010617054 -0.122652926 0.12158183 0.013694862 0.14089978 -0.056946605 0.044189747 -0.03701011 0.16630511 -0.043972343 -0.23974636 0.07816345 -0.009587785 -0.195983 0.07174599 0.17777258 0.033243246 -0.113868885 0.20187989 0.066792406 -0.11023906 0.1313434 0.025108017 0.0845761 0.23249441 -0.095604956 0.06972237 -0.10949305 0.012541936 -0.15697163 0.013795792 0.014637479 -0.009314949 0.018338809 0.05976269 -0.074382365 0.08367163 -0.09259379 -0.08480884 0.21115826 0.24759215 0.15550847 0.07557584 -0.013377533 0.011764917 -0.02564953 -0.27866283 -0.17073627 -0.032764908 -0.008747796 -0.18128012 -0.17278145 0.041849717 -0.16195688 -0.075092316 0.059208747 0.071686454 -0.08868379 0.20597568 -0.10938733 0.0960222 0.01922056 0.0062929094 -0.09417571 0.040994756 0.11147431 0.33914107 0.055773515	Nickel atom is chemical element (nickel group element atom) with atomic number 28. It has a role as an epitope and a micronutrient. It is a nickel group element atom and a metal allergen.
449304	0.5437504 6.935619 0.12163505 -1.0144134 -1.1449854 -7.095022 -0.07774195 2.8523386 0.53590184 1.5317281 3.8590887 -4.192219 -0.68851054 1.9632084 -0.05766903 -0.13299441 0.35669282 -0.21328911 -8.294396 4.5010066 -4.5892105 -5.257277 -3.491357 -3.108282 -4.10423 1.3643476 0.6017526 2.5745015 -1.9569466 -3.5989761 -0.57156396 -0.88417417 0.21453924 3.512731 4.057901 3.6339192 -0.20451334 3.8535569 -1.4624916 1.4264331 -3.436595 1.283571 -2.0281522 -2.4055026 -4.4086914 1.5418133 1.5509347 0.90382874 -1.778561 2.3905725 4.775208 0.90179425 1.4201146 2.5444179 4.50453 -0.41162044 0.4183626 1.5034046 -2.0278342 -2.953277 0.4898546 -4.273665 4.007 5.813936 -1.8883463 1.0965065 2.3607187 0.04916373 1.1088654 1.3804001 1.2842437 3.9065635 -4.3646264 1.4154785 -1.0267626 0.04714857 -4.0158944 2.0113473 0.4582132 2.4936256 -1.9519323 -2.9284532 -0.34569013 1.2346141 0.036900043 -2.9394429 2.9868991 2.9076214 4.847649 -0.6739862 -1.0210918 -2.0634367 1.1213462 0.94782984 -0.45764604 2.7987094 3.2245834 -1.0759029 -0.16257079 0.20985976 4.008287 1.5313438 -4.1845512 -3.2425792 -0.6710242 -2.7853627 -2.0471559 1.9649618 0.76476413 2.4927092 -2.2536314 -3.2215843 -2.307831 -0.0322296 2.652361 -0.92732054 -1.7930706 1.0188558 2.2791862 2.409142 2.480878 1.6166545 -7.06383 -0.26227188 1.310179 -2.4213102 5.144288 5.8911004 -2.112134 2.3864155 2.8196318 2.4026115 -4.3905897 3.2270746 6.6469655 -0.9342552 1.5605335 -0.11529669 7.8676357 1.1543213 -1.011899 -0.2563691 -0.5582347 3.1540716 7.0060463 -6.4554768 -1.3605033 4.83545 -2.6866994 1.7366705 2.7506447 0.30738634 -6.464307 0.5492401 0.47165444 2.695489 5.6648827 4.7943325 5.3021646 -1.84479 -3.9838798 0.7051242 -3.3986206 -1.9275544 1.1772165 -2.1594558 7.9080424 0.506475 -2.807885 0.7829743 1.4873394 4.6253114 3.2314508 -1.6965779 -2.1452475 -0.19391465 8.112418 4.341283 -0.65755296 -3.1404264 -0.8563242 -1.5707271 -4.6397324 1.2014681 3.3365917 1.0378993 1.0275062 -1.031235 2.2205017 0.68511313 2.9285958 4.6866574 2.4142513 -2.4562173 0.15959269 2.5303898 2.765843 0.72851944 -2.2946599 -1.7106643 -3.3739564 0.2691274 3.6434095 2.4720938 2.4080553 0.4275747 -0.0055841357 0.6276495 2.7633064 3.0908983 2.8948615 -0.5134064 -0.7344703 0.4416651 0.51767695 1.7514725 -2.7733948 1.5003345 5.847946 -1.1537023 -2.7065885 0.02731843 -0.7765584 3.4146192 -4.4117026 -2.0619287 -2.83405 2.589682 -2.3212972 1.5893999 1.0184938 3.1105561 -2.3761141 0.57884556 0.35830486 -2.3643985 2.6958547 -1.0528768 -3.0642076 -2.211313 -0.02962552 0.2863989 0.3504886 -1.1159651 4.851186 -0.971061 -2.7331557 -1.5676107 -0.016092833 0.62138885 3.308264 1.3566456 -0.56434906 2.2354853 -0.36420733 0.058267657 1.0611019 -4.063662 -0.76983815 1.9039123 0.5470561 -2.6610324 -0.033292055 -0.9235287 1.1750501 -0.39638308 3.2423186 -1.2341604 2.3603797 -4.008261 1.0323251 1.3093305 0.08989988 -1.9694829 5.695677 5.346296 -1.7253633 -5.4192624 -0.07409629 0.34931475 0.74468565 -1.1296982 -1.0056605 0.48406237 4.317595 -2.8000634 0.29752174 -0.057709977 3.0025449 0.17033707 3.4731252 -3.4442523 4.0320706 -4.209567 -0.6290252 -3.4779134 -3.0677395 1.0642511 3.9862657 2.9169042	4-phospho-D-erythronic acid is the D-enantiomer of 4-phosphoerythronic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-erythronic acid. It is a conjugate acid of a 4-O-phosphonato-D-erythronate(3-). It is an enantiomer of a 4-phospho-L-erythronic acid.
5280990	-1.2654277 4.924193 -1.7900864 -0.52041274 0.6434838 -6.3794265 -4.558234 1.7146168 -3.895014 2.4334242 2.903207 -3.3740811 2.7844076 2.68593 2.6343715 -2.2095613 2.5611784 1.2550781 -6.943019 3.9654632 -1.8823041 -1.6528068 0.27740222 -4.8552322 -1.0290383 -0.9318019 0.21632677 4.963367 -2.766521 -4.1092887 -3.1314363 -0.7340903 2.1373858 1.9527023 1.8327786 3.3040996 1.1747655 2.6231697 0.9518062 2.6883585 -1.5040085 1.8725567 0.43383452 -1.9694512 -2.4988654 -0.44084665 3.5541663 -1.1165805 -1.1418493 0.66567487 4.0405703 0.77405083 1.9161738 2.2613833 -1.3419466 -1.524772 -2.2942464 -3.61162 -2.9871678 -1.5988792 -1.0171313 0.20130765 0.08067554 1.0572816 -3.0969589 3.5670965 -1.2840688 0.593277 -0.7468214 0.3061398 1.9206814 4.304478 -3.426524 -1.0016823 -1.9705511 -1.0470014 -4.1460967 2.3497214 3.1172082 6.5411177 1.1250567 -1.8149409 -0.33112943 2.482921 -1.1754003 -1.202381 0.36112922 -1.5109388 2.3447118 -0.35023114 -1.3557177 -2.3384497 -0.2639302 1.9614596 -0.19132033 0.33219224 -0.894071 -1.5969206 -6.0220757 -0.77927065 -0.42117727 -2.1663113 -3.8553312 -2.543251 2.431121 -0.7388083 1.5193921 -2.930807 0.51164114 1.6631337 0.7657886 -3.7613208 -4.275817 -1.9660361 4.383747 -3.1412828 3.955043 2.577232 0.87838185 5.23769 1.2411506 -1.7034899 -2.696957 -0.103020936 4.400578 -4.6357474 3.9688609 4.2608466 0.46737042 1.960988 5.197523 -1.0525221 -5.623216 2.0326996 4.953205 1.8682039 -2.549039 -5.2120376 2.824576 4.9597797 -1.7718279 -0.22689259 0.3371293 3.8081563 7.596979 -4.9938927 -1.6846954 1.5658805 -4.1966863 2.2154672 4.5790725 -2.0263422 -8.1042795 0.8608128 0.46883357 -0.4307069 3.3631341 -0.05601377 2.332632 -5.3765955 -2.0527306 1.4894363 -0.7298454 -3.0750139 3.209004 -3.7119904 6.741914 3.352175 -1.798937 -2.2029033 -2.846283 0.42062798 4.1193523 -1.0834991 2.7268758 -1.9005946 2.5325358 0.53716594 -2.7041938 -2.289954 6.7610874 -2.5331686 -4.0765033 -1.656169 3.3731143 -0.963375 -6.5059085 1.2929223 -1.0154575 -0.65050304 7.430256 0.17221373 0.82835203 -1.6716006 -3.8415523 1.2651994 4.9417977 -0.6493986 -0.27019364 -1.3148714 0.15328664 -6.4738398 1.437127 0.9508504 -0.6205776 0.53541505 2.3913705 -1.196311 5.3678536 2.7795432 -0.28271914 6.4740868 1.7033287 -0.6656685 6.441535 0.09387937 -2.115764 0.8404698 0.53171337 -1.7525574 1.0664065 -2.9087093 -3.9389374 -1.3376923 -5.9307175 1.5972764 1.7270073 -1.8384022 0.9940277 -1.046463 0.31811458 4.939766 0.7576227 -0.91647106 -1.4461414 -0.6100401 -0.56801 -1.0161226 -0.40806267 -1.4349058 1.372424 -2.4886556 -2.7488837 -0.4424951 -0.62185144 -2.9919217 0.73136955 0.8227887 -2.5134547 2.9730866 2.6760058 3.3071704 0.66938573 0.46858454 -3.36722 0.6608035 3.2754254 -4.477612 1.2194905 -4.12069 -0.50401235 -3.4512706 -4.414587 -0.20162565 -4.3629084 0.18079692 1.481714 2.156301 1.0897355 0.985628 -0.08426821 -0.037806064 1.5877901 6.348268 4.574053 -2.36954 2.3008 3.1265597 -0.84039783 -1.7232788 -4.3353095 -3.7784498 -2.9522302 2.6287887 1.1288223 -3.0716903 3.0420227 0.17041704 2.6401803 -0.9765324 3.1867352 0.3448962 3.0407152 -1.5476229 1.5335163 -1.1990597 1.1784892 1.4281266 2.5350711 2.9455602	Alpha,beta-didehydrotryptophan is a dehydroamino acid that is the 2,3-didehydro derivative of tryptophan. It is a conjugate acid of an alpha,beta-didehydrotryptophanate(1-). It is a tautomer of a 2-iminio-3-(indol-3-yl)propanoate, an alpha,beta-didehydrotryptophan zwitterion and a 2-imino-3-(indol-3-yl)propanoic acid.
70697818	-4.878504 3.8538873 -0.41464096 -2.5392094 0.013181616 -16.2017 -4.1884427 1.0773569 6.3652635 1.5446683 8.727289 -11.926837 -4.9113193 18.574625 11.408378 0.67766756 9.878442 -3.9072652 -23.847153 10.48664 -5.83992 -13.863962 -2.2966504 -7.2307158 -1.5156454 0.32562745 -1.0822948 11.218172 -1.7223096 -3.841785 1.3789366 -1.0614384 6.347552 7.62655 8.457511 4.2047663 -2.0515742 5.8693223 2.56407 -3.2085738 -4.836624 2.8133214 -3.8633306 -8.995935 4.2288556 -3.2519085 8.287224 -3.3989768 4.6481857 17.052425 8.392724 -1.9515516 6.462786 4.4499507 4.552045 4.5837803 -9.198544 -0.23593627 -4.453411 -2.3775246 -3.123721 -6.2066355 -2.534042 4.0067186 -2.4144828 -2.9137132 3.1689336 4.726577 -2.150385 2.6863315 4.9057326 -1.4666362 -4.9793334 3.267004 -3.100424 -8.309593 -14.425474 17.683783 9.38048 9.723873 -3.5554864 -8.116006 -2.3633955 1.2163091 4.0934224 -1.6989554 0.9051548 -3.3055902 14.424524 -6.430855 -3.075511 -7.7859073 -0.79547197 0.07491407 2.7372832 0.031413555 5.3776894 2.132226 -3.4676974 -0.9399563 4.234914 -10.924374 -13.20503 -2.2044165 10.096482 4.357413 -0.8031559 -4.8870234 3.4038002 -1.0645297 -8.800401 1.5362246 -1.2355878 -0.49136567 13.764152 -8.50237 -1.0866804 -0.8779387 7.349732 10.824784 9.582711 2.0445275 -9.406769 -4.7639375 10.687933 -14.972996 11.966262 7.97204 -13.346924 5.0398736 1.7617525 2.801459 -13.787238 5.88407 20.795689 8.809211 0.25640547 -5.7653437 9.866037 14.890024 -7.7592077 -3.448612 -2.4378586 7.0916433 18.593493 -9.210186 -4.7172694 5.457974 -11.1272955 1.0524348 12.560938 -1.5216507 -19.972275 5.026409 -5.847897 6.5617514 14.067968 3.994204 6.5464187 -11.42315 -10.244109 2.1553578 -4.057702 -4.1776166 13.696077 -4.5463357 22.163813 8.690554 -5.1988516 -5.305914 4.0471325 8.044325 9.361045 -3.76765 0.66493756 0.10447618 8.054058 5.675118 -5.2738466 3.8883545 -0.9375456 -2.1311 -14.095369 -4.5646105 4.5652146 -5.6082993 -5.383798 1.9428202 0.7109754 1.842748 7.214923 0.93338394 2.7099023 3.8381946 -7.0338864 1.5813644 4.44726 -3.0730906 -1.5077792 -2.5792265 3.0491388 -8.257857 5.410706 8.219632 -0.19121984 -1.3696166 -3.8712118 -1.520736 4.0287943 4.6615844 -2.2232914 5.2617836 -3.6300392 -2.245165 2.4106038 3.8550546 -0.8672499 6.3879304 -0.5489516 -6.4704266 1.3828969 -9.440685 -5.215319 1.4901922 -7.2672668 -6.573087 5.6037555 -2.7592993 4.340755 -5.6098275 4.9921684 10.614038 3.788607 -1.7256823 -6.52582 -0.5006164 1.4244769 0.9600543 -5.5157776 -5.8021326 -0.84216464 -7.6136827 -6.649707 -0.60819376 6.8400526 -0.2771519 4.7471633 -3.4669595 -2.8740137 -0.122127615 1.7047113 7.7152553 1.9537368 3.910636 -1.422814 2.1522346 2.6393247 -12.484461 0.32988822 -4.5593667 -4.0375614 -7.895411 -4.9638257 5.560768 -7.847842 -0.46925798 1.928035 1.9587563 4.017627 5.7909913 5.6898494 -4.483422 -0.41832554 13.043191 15.500365 3.5352645 5.0489655 3.1965811 5.656632 0.18810141 -10.604813 -8.634439 -5.855365 7.1109605 10.460188 -9.389927 1.4887139 -1.9455478 13.157941 3.9483933 1.0993962 -1.5359544 14.509389 -3.3300343 3.6668954 -10.147518 1.6662891 -5.0588827 5.3381042 5.4462023	Myricitrin-5-methyl ether is a monomethoxyflavone that is the 5-methyl ether derivative of myricitrin. Isolated from Rhododendron yedoense var poukhanense, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a glycosyloxyflavone, an alpha-L-rhamnoside, a monosaccharide derivative, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a myricitrin.
7430	-0.05908774 4.6655426 -2.0853636 -1.8531626 1.9158214 -5.3335967 -6.2792153 1.4249568 0.0008873269 -0.27954003 5.9125996 -5.1264014 -0.85127395 1.840593 1.196435 0.6619806 0.04237828 -0.750121 -7.8220763 3.1042442 -4.608748 -4.330801 0.58547676 -3.0191107 -1.1380788 0.19720003 -1.7674015 3.2442448 -0.17383093 -2.8198862 -2.3997169 -2.5269387 4.4714155 3.5984745 -0.14513606 4.966845 -0.072846614 2.3542259 1.5717962 -0.07859351 -2.9987574 -2.286613 -0.21701185 -2.842621 -0.42512366 0.39823043 5.100911 -4.45342 -1.4953862 1.3549929 3.6667023 -0.6723753 4.3832555 2.7875614 1.348557 1.6519287 -1.9150872 -1.7623361 -5.019775 -1.0454148 1.0919601 1.0655516 1.2121004 0.7616946 -0.6582617 1.8172269 2.928982 4.2996855 -1.6173428 2.460311 2.3359885 1.1601458 -0.019409679 -0.80929035 -1.9862087 -2.4186957 -0.2948252 3.5200799 8.178522 3.2219093 0.96839625 -4.5751023 -1.9869612 -0.53597677 0.6579579 -2.1412444 -1.2090518 1.7317805 4.488589 1.0935683 -0.5810307 -2.475391 -0.12877232 1.8649533 -0.8961626 2.4873586 0.35891047 -0.44828293 -3.8417087 0.6018536 1.2125645 -0.7587937 -3.9387674 -1.2519654 -0.41266173 -0.42863742 0.6857263 -1.9932932 2.7449722 -0.1774379 -4.367308 -2.826995 -1.1464063 -0.9492297 2.643891 -1.7486496 -1.0173838 0.36663967 -0.3052013 3.1199467 3.6859105 -3.943067 -4.582842 -3.8307164 3.5081875 -1.1084397 3.6821933 2.3749785 -1.2515997 0.3958298 -0.08296409 -3.2090218 -4.649417 3.6872494 3.1480994 2.78968 0.7429548 -3.778349 3.3582664 1.9420725 2.107217 -1.211764 -0.5413039 0.87724906 5.1748905 -4.23657 -1.4239924 5.2981033 -3.4645412 -0.5552134 4.248732 -1.8445495 -4.7451477 -1.7967646 1.2661016 1.2017293 5.243941 -0.4213556 -2.6100268 -1.7829862 -0.46318167 -0.72155166 -4.4991837 -0.85752934 2.168923 -3.84592 7.2618012 3.3940334 -3.436579 -3.2537532 -0.21645829 0.36917922 5.474708 -4.1892624 4.262041 -2.1274874 4.5505414 -1.0320649 -1.6915638 1.242825 1.5325336 0.49577212 -3.2872117 -3.8434546 2.8856091 1.5834005 -4.621613 2.689929 0.4139578 -0.5865675 5.516694 1.7810621 -0.83783054 -1.0233595 -6.650523 -1.1402295 1.4307048 -3.0814023 -1.9990466 -2.2231839 -0.33794582 -5.7204194 3.6297574 1.1163602 0.3683595 0.22798458 -0.6335085 -1.8272907 3.0072825 1.22511 -4.4244385 5.952628 1.2195418 2.8238392 2.3390698 -1.3877022 -0.39116755 0.20629233 -2.8753266 -0.49559167 2.88017 -6.0024934 -3.5508895 -1.4268962 -1.1859764 -1.5120288 6.1520157 -7.931616 2.2013774 -4.4231124 2.3639936 6.3488517 2.2971659 0.7982222 -0.34417808 1.3484446 -0.6603052 1.2284108 0.9881065 2.6965158 1.3026338 -5.18612 -1.5990912 3.2083137 -0.956226 -1.1193359 4.926741 1.1132264 -3.1111312 1.2802908 0.08625306 4.25084 3.9831963 -2.2890718 -4.5822678 -2.4522645 3.224133 -2.717434 2.0366578 -5.1034975 1.7636459 -1.0576053 -0.56527215 3.6872716 -3.604628 -1.573117 -0.92397076 1.9375553 1.5662565 3.4912586 2.2641575 -0.9170033 3.0432444 5.621227 7.8276277 -3.9845972 3.9620843 2.4460616 -0.2877332 -0.052530155 -5.8349156 -3.9136543 -2.4947834 2.6692672 2.3211389 -0.7743331 2.4895813 -0.85836047 0.85950714 -2.1959255 3.3920817 2.7193716 1.4849349 -4.4076986 5.2798038 0.26817 0.7286849 2.1748207 -0.14111525 0.5022431	2,6-dichloro-4-nitroaniline is a nitroaniline that is 4-nitroaniline in which the hydrogens at positions 2 and 6 are replaced by chlorines. An agricultural fungicide, it is not approved for use in the European Union. It has a role as an antifungal agrochemical. It is a dichlorobenzene, an aromatic fungicide and a nitroaniline.
6847	-1.880126 3.6421402 -1.9181826 -1.5527759 0.40996104 -5.2297525 -4.41947 3.018445 -2.599558 1.4686182 2.2821782 -3.0669208 0.15515797 3.3726559 2.8095512 -1.4415636 1.7600656 0.6930486 -5.196496 2.9564195 -3.0969105 -1.0883623 0.73315436 -4.5409503 1.5998971 -1.3219333 -1.0954764 3.3940017 -1.6213416 -3.3518968 -1.6986388 -1.4902995 2.2691169 1.8482976 -0.67812777 3.5823987 2.309875 1.4995366 0.17951554 1.5179653 -2.4108803 2.878865 2.0199597 -2.6073112 -1.9937931 -0.95616627 4.783459 -1.6648091 -1.6542327 1.5024959 4.4574227 0.3329134 1.4129158 2.3030348 -1.9861634 -1.502897 -2.598753 -3.822484 -3.005375 0.18024912 -0.31659937 0.22576642 -0.5843724 0.8579043 -2.2287383 2.5259655 -0.99475336 0.60667723 -1.2735145 1.8968678 0.26203904 2.3993628 -1.3500835 0.34475988 -1.3706176 -1.0167214 -2.693636 3.2806253 3.4854107 4.849128 1.673847 -2.506215 1.1084838 -0.034304276 -1.73216 -1.1142079 0.18531737 -1.4862303 3.409289 -0.5276907 -0.57105356 -4.6750593 -0.2664665 1.7085332 0.56265163 0.52721566 -0.1231074 -0.85143965 -5.57555 -0.35314775 -2.9929695 -1.8964169 -2.9826982 -1.7551968 2.3749084 0.14666386 0.04441476 -3.4082835 1.2275009 -0.17247473 -0.7335472 -2.9485676 -3.161312 -1.682743 4.159533 -2.4189384 2.9989297 1.4658786 0.6369404 3.9749525 0.30040404 -0.8034678 -3.5044365 -0.9866464 5.2239003 -3.1852703 2.1741097 3.9362042 0.361825 -0.09907833 3.7051692 1.4148645 -5.020278 0.9177403 3.7336283 2.398379 -2.4349809 -4.575178 0.24123144 3.6046104 -1.1752212 -0.38274086 -0.8139348 2.6964781 6.795097 -3.9900405 -0.8997093 0.6628276 -3.6573195 1.5483406 6.320097 -4.373035 -7.5891886 1.4856728 -0.5097956 0.041144222 2.3636916 -0.9356359 0.47526544 -5.331505 -0.71278757 -1.2642837 -2.309625 -1.2847031 3.2064157 -2.3347156 6.6741896 2.1642308 -2.9470377 -2.6837437 -0.31341156 -1.718106 4.4530396 -0.4748575 2.7979393 -2.1628475 3.2872164 0.05384174 -4.1500616 -0.6186337 6.3445144 -1.0871615 -4.091144 -0.31328595 2.4319634 0.7052969 -5.318943 1.2760626 -2.0268009 -0.050859652 5.3059287 -2.170773 -0.19820105 -1.7454693 -4.3501825 -1.8032779 3.0127852 0.27392033 -1.3745594 -1.1883212 -0.33698487 -6.3331738 0.5993964 2.5605145 0.0010365956 1.0439465 2.0225644 -1.893046 5.1361265 2.7213068 -0.8363023 4.9367733 0.67313796 1.0595435 4.6617007 0.65177906 -2.90382 0.96387553 0.2847852 -2.6333263 1.1611531 -4.335405 -4.976596 -2.3716989 -5.166774 0.6831488 3.5055778 0.10271315 0.689388 -1.9959555 1.5814744 6.674514 0.6960942 -1.1518849 -1.9310498 -0.16306376 -1.7713628 0.17918316 0.6852174 -0.80455846 -0.10200481 -3.052467 -2.4132407 0.75743103 -1.1221635 -2.9051828 2.5756078 0.33371645 -4.078667 1.7309185 2.3483071 3.6235719 2.42507 -1.4741433 -3.1234279 0.26833338 2.9618697 -2.84405 1.1431159 -4.5769944 -1.2960434 -1.8120224 -4.05654 2.1931648 -4.433821 -1.4158401 -1.2778119 0.58276534 0.56755805 2.7389243 2.1200023 -0.76085997 1.6593492 6.410816 6.438664 -2.776578 1.7921069 3.5441678 -0.5984287 -0.7844044 -4.4568787 -4.7530313 -2.1864755 4.266318 1.6523836 -2.1842043 3.6240158 -0.89440376 2.5781443 -0.51833147 2.1754444 0.42074254 3.830401 -1.7843788 1.1582394 -2.5846179 1.3257762 -0.09545032 1.1528342 3.4221914	1-naphthoic acid is a naphthoic acid carrying a carboxy group at position 1. It has a role as a fungal xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a conjugate acid of a 1-naphthoate.
91820518	3.8719478 20.741611 3.4884987 -7.0470753 7.755717 -26.919289 -3.8790598 15.894304 5.822129 13.100722 15.924116 -15.71282 -0.059739605 13.405953 9.011271 -7.368631 9.960249 -0.5968736 -35.758015 16.009716 -20.51523 -19.459105 -18.744038 -17.677742 -14.438367 6.012304 4.5364184 19.832766 -8.11138 -13.688912 -0.9960178 0.058725826 5.6713457 16.443136 17.664932 8.429293 5.2339516 18.076376 0.9041492 1.7222483 -13.482407 2.3754203 -4.025345 -10.353191 -18.355371 -1.0889335 11.256131 -1.2814704 -1.7376944 12.807884 21.161293 -0.21463892 12.155599 12.012733 16.36289 -3.3897238 -0.5539688 -2.2785647 -9.185731 -13.096311 3.1037703 -12.1702585 10.766096 15.802292 -6.0392365 -1.6551192 5.73098 2.2654555 4.596619 6.390487 2.1725907 8.151803 -20.471083 9.321095 -1.5878559 0.25198302 -19.929287 12.019112 8.216575 9.076857 -6.6420493 -11.206582 -0.8096158 7.337507 1.8818345 -3.0307684 12.120644 5.497742 18.278667 -10.981761 -5.1339197 -4.630953 6.8179336 4.128034 -4.963913 -0.032601178 14.920486 -2.4015217 2.2086158 2.3281589 10.136647 6.036648 -14.579227 -3.168795 2.236737 -2.3656523 1.1083423 -1.9479439 8.11047 19.878752 -18.816204 -6.0683703 -12.603543 -2.6600606 16.341368 -5.010524 -0.7875246 0.5710808 12.571075 15.271925 16.971329 -1.2068104 -27.71364 -1.40571 14.06851 -22.450369 28.818003 16.256186 -5.1645494 20.345182 13.109995 2.405048 -20.387966 17.920626 30.048773 3.088208 5.7920995 -1.5028712 28.288908 18.74076 -2.712508 -5.8226185 4.5596213 17.833595 30.374763 -24.859533 -7.387959 25.075342 -26.482857 5.579384 20.311934 -1.5439606 -28.588951 4.8121047 -9.34709 7.2129316 22.151867 20.766184 22.337261 -15.065767 -14.583007 1.0488316 -22.08003 -10.690763 11.030334 -12.41014 34.577553 12.114683 -15.746198 -4.7248163 6.188735 11.341299 15.477615 -7.2211533 2.487957 -7.274536 25.403072 8.678212 -4.0513396 -1.6558301 4.6967545 -4.5164537 -10.530798 -3.1131392 17.210188 0.78437984 -3.7627292 -3.3552027 1.4765567 -1.4380107 18.644308 10.2091055 4.0788 -5.485373 -8.065821 7.799326 4.0648303 -4.1492963 -3.403109 -3.4091523 -7.576248 -14.479227 13.258183 16.680237 1.6632799 3.247009 1.8826597 -4.1173654 14.253608 14.038531 4.343958 7.760304 0.23015288 3.5944371 2.7090354 12.227442 -7.222738 10.266005 12.335021 -3.0350327 -2.2310865 -12.716921 -10.277356 7.8814754 -17.944172 -10.653263 -2.753739 1.5810726 2.011444 -5.079844 1.2515519 15.499477 -6.21998 -6.0294924 -2.8815002 2.4261293 16.163473 -3.1191382 -2.659151 -5.9255204 6.5727563 -1.5949583 -3.5650945 -4.964442 12.824458 -4.070888 1.909819 -9.104524 -4.1555295 -0.77738535 14.731855 11.122606 5.8844686 1.1798315 -4.443067 8.010846 5.0340476 -22.978743 -4.7617106 -4.8015156 -3.2458653 -11.343539 -6.8416986 -0.57686114 2.7811184 -4.011071 8.8802595 3.6121929 8.875445 -4.358332 1.0962604 5.882941 12.681767 1.6169169 25.561148 4.025389 -1.8585118 -10.608686 -0.040634826 2.571663 -1.3235741 -9.458916 -9.53363 2.8562825 14.58343 -12.790233 1.6194057 -6.5862527 11.986571 -5.391739 14.135712 -4.4302816 16.993973 -5.9724174 2.937487 -18.361252 -0.99748814 6.726682 7.9472523 8.44389	Dihydrocaffeoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of dihydrocaffeic acid. It derives from a 3-(3,4-dihydroxyphenyl)propanoic acid. It is a conjugate acid of a dihydrocaffeoyl-CoA(4-).
5464090	6.8838882 9.885412 -1.7034005 -4.9023366 -5.446005 -8.659126 -8.764111 1.8815608 -3.363057 5.9718976 9.96516 -10.383953 -0.87627316 9.55977 0.833448 2.4407496 10.142005 1.2203312 -9.817373 8.37376 -7.537074 -6.0123043 -9.614718 -6.892524 -5.764075 2.2627904 1.7344105 14.36658 -4.5258436 -5.6160464 2.0025053 -1.2605832 0.3528059 7.948356 7.490339 2.0043175 0.17494835 5.985108 -3.7753344 2.8966033 -9.536667 2.650777 10.47651 -2.249312 -1.4952192 -0.2649734 4.885892 -3.1266987 -5.851292 4.9945393 7.747175 -1.426301 -0.053997263 0.98608947 -0.14091253 7.2591443 -2.3268404 6.1979837 -2.4459295 -1.1987972 3.6500745 -8.248863 -2.1202219 12.800181 -2.2399879 -0.99743485 1.3268985 2.4656477 0.27822882 0.8068042 -0.33985928 4.0671296 -1.8598846 -1.1636074 2.0892513 -5.3439627 -2.7035491 12.932655 7.090456 9.289541 -5.071904 -6.4008756 -0.856738 9.193156 3.6068206 -10.696586 1.9829416 -1.9453651 17.734406 -5.9651947 3.1076286 -5.5518656 -5.6498036 4.6286464 -2.6565416 9.49543 -4.9271607 -1.2653735 -9.57391 1.1908011 1.9818618 -9.39971 -11.571413 -2.6918375 6.5040402 2.1852064 -8.748679 -4.8652816 -5.419659 7.271751 -4.115225 -2.0157003 2.54429 -0.08528626 11.716677 -7.1588817 0.07359101 1.7421205 5.3798933 9.612231 0.11449869 4.0817766 -8.445233 -2.1429932 9.341425 -9.539576 10.687631 9.26021 -2.1316972 5.7078376 4.2112203 3.7736158 -15.638968 4.941286 13.837758 3.3005912 3.088922 1.3138481 11.3221855 5.299925 -4.5112867 -0.5901683 2.3575342 6.8247013 6.1975784 -9.330157 -8.753262 8.18614 -2.0109496 3.8439572 0.20543002 -1.086523 -9.61068 1.9598297 1.9725404 1.4451103 7.960116 4.378532 5.800016 -4.381783 -7.782332 -0.6909733 -8.937623 -5.9523745 -5.7713137 -6.80746 17.231274 4.046664 -4.2683 -3.9250906 -4.3319163 2.983909 6.2683635 -2.4667785 -2.8553836 0.2806121 4.160058 9.076015 -8.526219 0.34235305 1.9484781 -0.42920107 -13.169697 2.3070762 8.063746 -0.28225243 -2.1162655 0.60433733 -0.53924274 4.7475243 10.74803 5.216729 6.329554 -5.9693956 -3.099341 3.3446822 7.4877577 -1.207639 1.1618223 1.4885261 4.6503906 -0.85358536 4.6541014 6.454937 6.347629 3.8930054 4.3226194 -0.27246085 3.9213922 8.626099 4.209618 -1.3499587 -2.5077732 -1.9169029 7.2197347 1.4451947 -2.672692 -6.3074636 0.8576505 1.0614873 6.162134 -5.9599457 -5.5237465 -2.2093148 -6.934922 -6.6170406 -2.7473416 0.1875258 -2.778225 4.591833 -0.14775872 2.4902067 3.0514107 0.011763245 1.1127152 3.2274609 -0.24765958 2.5207636 -3.2401888 -7.638698 -3.7526681 -6.6053033 -7.6758947 2.3198206 -3.4611678 -4.0508523 0.1722758 3.727866 -6.0508733 -1.4611989 8.42062 6.2790766 2.3715549 3.9178076 -3.6912634 3.4246013 5.6091166 -7.34475 1.0166545 -2.9885254 -5.0859933 -2.2490702 -5.7519717 0.7980888 -9.3202915 -3.9539833 2.2601323 -3.3178592 7.8374114 0.3340963 1.6390163 -1.7772452 -4.294359 11.78188 13.626254 -2.4544654 -4.0862007 -2.6780436 -7.1712794 -6.372695 -12.60911 -7.1098733 -4.922478 3.2774289 5.298979 -9.042192 -5.208185 -1.7554867 9.999772 3.7379303 5.266412 -3.7119842 14.045485 -2.8192606 -2.676513 -12.998229 0.63584906 -4.7703557 4.7763557 8.38119	Butorphanol D-tartrate is the (S,S)-tartaric acid salt of butorphanol. It is used for relief or moderate to severe pain. It has a role as a kappa-opioid receptor agonist, a mu-opioid receptor agonist and an opioid analgesic. It is a morphinane alkaloid and a tartrate salt. It contains a butorphanol.
135455579	-1.5682379 6.588175 -2.0120645 -1.7804614 0.018052716 -2.7936442 -7.6179886 2.480266 -3.047424 2.0416136 4.8780847 -7.574691 5.313483 13.06502 4.161177 -2.6546443 2.9042683 3.6597478 -11.51361 4.5321293 -3.5757406 -3.028158 -0.08643025 -7.144792 -3.0485616 0.49845976 -1.9927133 7.786866 -3.9490514 -4.66603 -0.3939295 -1.6083993 3.0536923 5.116342 3.5132344 6.7580724 1.1066251 4.7360177 -0.011424072 0.2811788 0.83156025 -1.492401 0.37339896 -6.2559357 -2.0620055 -2.721437 4.7969213 -2.5362735 1.3317628 2.0378442 6.2087717 -2.7054853 3.6296325 4.768244 -0.97821057 -4.0044007 -0.66982514 -6.3315363 -4.093721 -1.1917797 -3.195791 -2.6329377 -1.9499136 6.14457 1.6399741 0.5612526 -3.0097349 2.3795772 -0.2522452 -0.5794611 1.0710248 1.4939874 -4.5452404 -2.0093985 -1.0705867 -0.06636563 -5.211328 8.226406 7.44827 8.232782 1.983387 -2.584341 4.1950736 4.763005 -2.057951 0.28879097 3.1207647 -2.6018586 8.534752 -5.0371127 -3.190486 -0.27618906 3.4002008 -2.0936978 0.42146462 4.073543 0.29563782 0.63168985 -1.9541082 0.31350103 -1.1008774 -5.144029 -6.6871862 -3.0079088 2.4075365 1.7538908 5.0636053 -4.635336 1.1212062 4.349181 -2.2776701 -2.6721559 -7.6463075 -5.1563997 5.49424 -2.1098938 3.3090823 0.3301978 3.1703162 6.7408824 6.0202155 -0.7347327 -6.484763 -1.3905227 7.6951146 -10.228748 8.166884 3.4580438 1.7009983 5.311282 8.291305 -2.7225628 -8.493526 0.46506712 10.199935 2.9006555 0.76344556 -2.3541362 7.0889983 9.378141 -4.2830086 -0.3092803 -1.2482506 4.307248 8.39509 -7.314829 -2.7478259 3.0898216 -7.2833576 3.0359886 5.071169 -1.4168475 -17.632404 1.4128196 -2.4671786 -1.820082 5.669483 3.1892734 4.3099003 -8.266013 -2.3493793 3.597372 -4.9317355 -3.8867166 7.8328986 -3.3517375 5.96576 5.7059693 -1.5937871 0.33651385 -0.7265482 1.411359 3.9688573 -2.3961496 3.0341487 -2.1749575 5.125807 1.9376142 -2.4326823 0.2647614 5.501 -1.3028878 -4.213542 -4.594574 6.649699 -4.6244593 -8.784893 5.2698293 0.6587801 0.39178023 7.9927344 3.9248092 -1.770006 -2.9100468 -3.519652 -0.36286348 2.536828 -2.7424936 0.95569205 -1.3061851 2.1943018 -7.525026 2.7205353 1.744453 -0.87642395 2.731019 0.4715595 -4.3524723 6.191324 3.095251 -1.2589996 9.711452 5.923445 -0.72714394 6.59575 -0.11870711 -1.3496362 3.849904 0.5870155 -2.805574 2.1586065 -7.8087363 -4.9019065 -0.70612603 -11.253687 -0.7194884 5.928943 -6.0772796 2.3721814 -5.75724 0.937721 7.627176 3.0412762 -6.7085066 1.1465164 -0.31428388 1.6733341 -0.006448522 2.1937382 -0.55903083 1.6145898 -6.5759926 -3.2222927 -1.0010155 0.008143347 -2.6997077 4.9318986 0.53581 -2.138323 3.283358 3.4879153 3.5945761 3.068842 0.13272724 -1.9819242 -1.1225383 5.195399 -5.723731 -0.9186233 -7.5235963 -0.7780044 -4.813799 -8.083859 2.4797707 -6.638233 1.6434311 0.24017781 -0.9985208 1.4781475 3.3740804 0.24019717 -1.3735256 1.3339617 8.071475 5.365001 -3.3364058 4.312911 5.943367 2.8094356 -4.8111525 -7.5455937 -5.734042 -6.524238 5.6962996 5.995261 -2.4755344 2.395853 0.5070003 5.2984967 -1.5176128 1.5100324 3.6393762 7.0375032 -2.7970345 2.924399 -3.054973 2.340308 0.92105484 0.61161995 4.66877	Prodigiosin is a member of the class of tripyrroles that is a red-coloured pigment with antibiotic properties produced by Serratia marcescens. It has a role as an antimicrobial agent, a biological pigment, a bacterial metabolite, an apoptosis inducer and an antineoplastic agent. It is a tripyrrole, an aromatic ether and a ring assembly.
118987305	2.4868007 11.6137085 -2.9423337 1.4055341 -2.1330917 -13.994197 -6.920985 3.1372285 8.142403 7.522659 2.472781 -9.369176 -4.997541 11.646455 0.79826665 0.8866313 7.491102 -1.0467373 -21.349264 9.501035 -3.4145977 -9.892159 -12.183822 -2.9233022 -8.2509165 0.9408571 -0.7544122 7.1000113 0.09646504 -6.9475956 1.9679859 -0.7786835 4.1455483 10.3543 14.01775 0.15184891 -3.6056585 5.3612137 -2.0738637 -3.7515965 -8.416757 4.7955027 2.9106774 2.3427145 -4.939014 -0.026370265 1.3185227 2.905133 -0.56914055 7.2225223 6.1257253 -7.2515135 6.88739 1.2677445 5.772048 -1.3352281 -3.3487582 -0.37353632 -5.543873 -4.1942434 4.200239 -3.3729372 -0.98348653 9.589821 -4.996117 -5.0803704 2.737753 9.031912 -2.2702386 -3.9872537 -0.871909 4.272761 -8.84893 0.88133943 2.731018 -5.702439 -10.7513685 11.219541 5.669316 5.846999 -3.2489402 -8.428782 1.9561892 7.0238123 -0.2692933 -2.2934237 10.48498 1.3322967 9.153698 -9.634787 -1.5484741 0.8944174 0.99286807 -0.26265228 -6.736394 2.2388885 5.3247294 -0.8675392 -0.5756864 -6.543778 3.7893012 -3.3461826 -13.286802 -0.34156066 12.456683 1.9046288 2.0358372 -1.1466098 -2.4741633 7.5370073 -5.3098288 0.44231343 2.9916146 -4.556167 15.666774 -7.9874763 -1.794486 1.0268997 10.948788 5.5666847 5.8085947 -1.2908609 -16.030886 -1.9786237 7.8131046 -13.252309 15.517805 6.3389196 -6.116408 8.804145 3.4358745 3.9146569 -12.426193 10.42048 20.349262 1.4837215 9.946422 2.195707 9.476688 13.342435 -1.3065224 -1.798105 2.2976162 4.76425 16.615355 -0.2532075 -9.043391 17.544489 -10.922775 2.808847 10.696642 3.4272134 -16.894455 -2.5224729 -2.7781246 2.0195203 17.505413 9.19885 10.713748 -6.8993244 -13.006334 -2.1352973 -14.248583 -0.34684384 -0.41475308 -7.583728 24.556963 7.715955 -9.047635 -4.297983 1.5893422 0.6087175 10.995744 -3.742289 -0.049455456 0.110125676 9.411796 10.001924 3.9444504 9.126425 -5.301103 -0.011513218 -6.872695 -4.048377 4.689184 -5.9437623 2.5256908 -4.7814946 4.1906986 -2.083084 9.818714 4.115744 0.5517522 0.71151763 -2.8065143 10.901185 1.1632304 -1.6847773 1.5212562 3.7944336 3.5185099 -5.508815 3.6687543 9.052137 7.4116473 2.5356042 1.8790754 -8.3705435 3.671632 6.2150893 6.5606318 4.8629584 -1.542484 2.7896566 -1.0393198 8.04948 3.0834768 1.9146452 -1.5571069 -6.2109046 -0.18483458 -15.0446615 -1.1022009 5.9915457 -10.239101 -10.824212 -5.129824 -6.451731 1.3804495 -3.7348983 4.401115 3.5529969 4.4618278 2.965704 -2.0903687 3.8513138 10.081992 0.16769756 -2.895238 -6.6151104 -2.5104055 -9.430081 -6.5443826 2.5316021 3.736905 -2.8854918 2.3260078 -0.95831037 -0.4464735 -3.8427632 9.961926 4.9847 -3.9980621 2.999161 5.0010266 7.879537 2.8262134 -14.7567215 -6.4827433 -1.4464476 -4.138525 -6.075871 -3.7606754 2.7552018 -4.160319 -4.819922 4.2668986 2.238881 5.5650125 3.5955892 -0.086756155 3.827324 2.1802495 -1.0036409 14.249655 5.2263236 4.8656864 -6.8413515 -0.84178954 -0.9644309 -0.21674588 -6.841476 0.40376428 1.2873815 5.6219893 -12.934432 -6.629138 -1.2732337 7.2572556 -0.57552075 0.704402 -7.5062656 18.10002 -1.6685898 2.541315 -14.500096 2.4237204 -0.55230635 2.4006808 5.0178847	2'-deoxycytidine dimer is a nucleoside analogue obtained by formal cyclodimerisation of 2'-deoxycytidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue.
153395	-1.4945806 5.8259234 -1.8920189 -4.130271 3.5314274 -7.6814756 -6.4420037 1.2906629 -4.3866014 1.648799 6.783516 -6.4912925 3.7319605 7.9905 4.2752657 -1.9503989 2.3460891 1.3949904 -8.982091 6.626502 -4.0202236 -2.0825913 -0.098189175 -7.517034 -1.0189357 -1.1291747 -0.043622404 6.6212244 -2.7873993 -4.4862566 -1.3826606 -0.94372994 2.8680792 6.618434 0.7962523 5.3976746 0.885791 2.8260646 2.2933624 -0.0525131 -0.34689838 3.302208 1.5521483 -2.1464 -1.4609263 -3.8335562 8.302659 -3.6569574 -0.04493217 4.224418 6.860824 0.17759317 2.5512116 3.7955418 -0.603997 -1.4012628 -1.6468357 -4.6351748 -4.5723443 -0.1894326 -3.8477597 -0.52696234 -0.42611557 3.2343252 -2.604364 0.8933239 -2.096594 1.4356399 -2.4600115 3.1074033 1.0531163 2.7382078 -2.0091987 0.84134084 -3.6091125 -0.49041095 -6.6149516 5.267045 5.4782805 7.1622787 0.32899272 -4.2296023 1.1904943 1.1747025 -1.7872407 -0.8461507 -0.48603803 -0.62556994 5.933709 -2.5690367 -3.6046195 -4.8894606 -0.3160224 3.8623102 2.38936 1.3868709 0.1586385 -1.3529991 -5.496832 0.36229113 -2.1044014 -3.8621035 -5.3398056 -2.7032745 4.275815 0.3462662 0.3550751 -5.6287904 -0.34912127 4.9617014 -4.1035333 -5.8773265 -5.8603 -1.4618477 6.155999 -4.601773 5.014115 1.0316962 1.4040233 5.337267 3.06561 -1.8699899 -6.3406506 -3.0456982 10.017832 -6.0120273 8.297538 4.599451 -0.08660522 2.537487 5.1121955 0.31208235 -8.855108 4.038716 6.70723 3.8135998 -3.173206 -3.613639 3.7184305 6.341741 -1.828313 -2.1464634 0.015975654 4.245165 10.128106 -5.1203136 -2.329438 3.440499 -7.694765 2.9050968 8.184022 -1.6492584 -11.958608 1.9330199 -2.354479 -0.6914991 2.803972 0.58635235 1.3340068 -9.29997 -2.9119246 -1.0532382 -5.3866687 -3.8275723 5.1047654 -5.3973193 11.687908 5.607496 -3.536015 -2.899131 -1.514481 -2.2363393 6.4915934 -1.0759102 4.922021 -3.7859497 5.258437 0.060720637 -4.3795123 1.4674659 7.691913 -1.841242 -2.898496 -0.42413145 5.5004363 -1.4585522 -8.106928 2.6489968 -1.5054573 0.15657632 9.865084 -2.8086543 -0.95789653 -4.391574 -5.9288325 -1.13129 3.153752 -2.2982278 0.13587213 -3.0356588 1.8453726 -9.459663 2.5447311 3.131633 -0.3304756 1.5305511 0.6185651 -0.39848614 7.7916884 3.154149 -1.8855507 7.9983125 2.7020445 2.9945724 5.9779615 4.271553 -3.9973025 4.6179028 -1.4619405 -2.385443 3.638343 -9.882496 -6.545931 -3.0123048 -9.328595 1.297869 7.4989047 -4.4623313 0.7748471 -3.6648915 2.5810835 9.004256 0.082390755 -4.3675666 -2.990834 2.5453854 -0.417299 1.0722759 1.8940077 0.0719444 3.921709 -4.7450495 -2.3071184 -1.4608189 -1.2198298 -3.4889755 4.591494 -0.5677686 -3.1809576 3.7711866 2.8920016 5.5624275 4.277276 -1.570905 -4.393189 0.6175586 3.755535 -5.101988 0.452142 -5.9303 -0.49337727 -3.1568198 -8.357134 3.5879095 -6.7044497 0.30197912 -1.343055 2.1219683 2.8240309 3.9560397 1.9961138 -1.1120901 2.7875228 9.386942 10.790364 -6.0797815 5.4254274 3.820109 0.7847666 -1.6654217 -7.325004 -7.8532386 -4.715152 7.120943 3.8678477 -1.3067982 4.9400396 -1.655976 4.966628 -2.844771 3.0644896 1.8609455 7.1695457 -3.6555936 1.9607109 -3.9362729 1.2929342 0.96801233 1.1892349 2.8771794	Hydroxyfenbendazole is a member of the class of benzimidazoles that is fenbendazole in which the hydrogen at position 4 on the phenyl ring has been replaced by a hydroxy group. It has a role as a drug metabolite and a marine xenobiotic metabolite. It is a member of benzimidazoles, a carbamate ester, an aryl sulfide and a member of phenols. It derives from a fenbendazole.
137333843	0.22907649 3.563263 -0.34809336 -2.3547745 0.34688684 -5.7366056 -2.6089146 3.0856562 -2.802238 2.9444754 2.4466991 -4.28841 1.1394618 0.6852976 0.595348 -2.635991 0.5440587 0.42942268 -4.67128 1.7075714 -3.6428018 -3.5031564 -1.3687426 -4.7182918 0.32206115 0.8390956 0.67334086 3.782358 -2.2479851 -3.9062264 -2.2578225 -2.4676628 2.0738385 1.976675 0.15485464 3.1487122 0.44910792 2.3854527 0.7793478 3.9367623 -2.5949101 1.3919499 2.306558 -1.2363509 -3.1328075 -0.24584502 3.1760163 -1.2686447 -2.3360424 1.278301 4.749516 0.82752895 2.2982914 2.646195 0.37295508 -0.14830114 -0.69406927 -3.9532833 -1.7711875 -0.39129367 0.32839757 -0.8035803 -0.44595551 -0.05964698 -2.2542017 2.1804695 0.6597407 0.5839052 -0.07715401 1.7576616 1.5157895 2.0924454 -2.8575587 -0.25469136 -1.6214674 -1.5196058 -2.8978631 1.0556712 2.4156904 3.50767 -0.11174677 -4.513764 0.028159186 0.18468846 0.6376779 -1.0837281 0.005371794 1.5096346 1.7050246 -0.7325809 -0.6635821 -1.6588916 -0.3001234 1.8000989 -0.5734917 0.6677183 1.6219747 -1.6422653 -4.7226815 -1.1608924 0.017247915 -1.7693598 -3.170608 -2.2462425 0.828822 -0.57024276 0.26710653 -2.890159 1.7781575 2.08113 -2.1605744 -2.1318178 -3.6642284 -0.72991025 4.2993674 -0.61218333 4.575708 0.5934782 1.0780917 2.7848792 1.2273681 -2.1832852 -3.686076 -1.3020122 2.6204972 -2.768556 3.6339889 4.692762 0.7920063 1.1887965 4.194251 0.8766607 -4.0188065 2.1060658 3.0199845 1.3860317 -0.89596665 -1.5342261 3.7993639 1.2440994 0.23340723 -0.3735106 -0.30484545 3.2099783 6.579829 -4.5617995 -0.45912477 2.4892323 -2.5008543 1.5554626 4.5598083 -2.2483308 -5.401124 -1.2377527 -1.2440618 1.2284476 4.212936 0.8224201 1.8693511 -2.9912882 -2.9050353 -0.11539309 -1.6890086 -2.9024055 2.9508517 -3.9345446 6.80991 2.6522863 -2.464262 -0.71214354 -0.2055164 0.17425483 4.2186255 0.023240073 2.2515283 -1.5038022 3.88033 1.1349854 -1.5959021 -2.3453784 5.364901 -1.0542079 -3.3652766 -1.4403515 2.5468473 0.38824427 -4.5191436 1.1060956 0.38210645 0.5115484 5.857623 0.8709935 0.9601002 -0.962023 -4.4938917 0.45994726 1.8468624 0.9202785 -0.15359786 -2.0027966 -3.4789233 -5.4126096 0.86040026 2.2091825 0.20578961 -0.1189864 2.1058664 -0.6810024 4.9445577 2.8515103 -0.7297824 3.6052923 1.823705 1.1220582 3.629469 0.56355953 -3.4695122 0.44997615 1.086272 -1.7766511 1.4262602 -3.4405525 -4.9702754 0.6234396 -5.7046094 0.7695375 2.9170694 -0.8948056 -1.1610469 -1.3298256 1.4870639 5.585517 -1.2375135 -1.5405196 -0.59623843 0.56884253 1.199339 -1.4111134 0.8493531 -0.39383698 1.938758 -1.7220682 -1.4398797 0.46818957 -0.2312766 -3.9619722 1.4323583 0.5891508 -2.0561194 1.2044483 2.7130632 3.4768844 0.17757612 0.63365555 -2.3606899 0.9416912 2.8140516 -2.845427 0.5826777 -4.455569 0.3238589 -3.4393702 -2.1341298 1.0357517 -2.8054423 -0.38922197 -0.36390394 1.2106342 1.0683421 1.174439 -0.5299449 1.7247181 2.1637108 4.752857 5.2027855 -2.8882754 2.0555525 1.1675646 -1.5098388 -0.018726438 -3.092271 -3.1607375 -1.4630736 1.9229804 1.7835263 -2.217335 3.0550587 0.44536328 1.7567135 -1.1656336 4.8360972 0.062548384 2.8955574 -1.8142388 0.5275681 -2.815824 1.483494 0.46459275 1.7164841 2.1317844	3-(4-aminophenyl)pyruvate is a 2-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 3-(4-aminophenyl)pyruvic acid. Major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a 3-(4-aminophenyl)pyruvic acid.
11433862	5.994245 9.776325 3.9626567 -11.940655 7.279987 -10.079777 -4.6940017 9.658243 -9.63921 6.4755845 13.953846 -13.708173 2.7298663 0.05484706 -0.75919557 -8.532361 -3.3291116 8.2294035 -20.809874 1.1092594 -10.566799 -10.61843 -1.9901638 -19.37329 -8.632992 14.052537 0.9469554 16.068682 -10.36131 -12.414763 1.3469247 -9.58055 -2.683067 10.236334 14.11008 11.929739 -6.99429 25.201004 -3.9950562 11.336381 -4.9570165 -14.585527 -3.1870182 -4.6286335 -18.75495 1.8604884 -0.18819317 3.0334024 -1.010834 7.5227933 14.708993 4.2715173 12.500353 6.9839554 11.361974 -13.153013 2.8511376 -1.2815917 -1.5632484 -8.745468 -1.1589137 -18.686155 5.78907 20.47047 8.87879 2.5256248 0.8963859 -3.9395604 6.6213613 -6.0541754 -0.5018646 -1.016714 -10.037452 9.933148 -2.5032058 3.7848825 -7.2188697 9.098748 2.568509 5.241665 -11.294987 -2.6775491 0.593374 11.713441 2.0897424 -1.6720821 7.9290776 5.905063 21.759472 -8.238552 1.5217624 9.770079 10.900765 -3.5149605 -1.7307166 1.671651 5.7458644 0.26649192 9.403412 13.210956 10.41357 8.8640175 -7.148582 -1.1569499 -16.005608 6.63613 1.9286697 -0.44910377 8.0964985 18.342587 -12.455648 5.684889 -16.812876 -3.3501582 6.5511565 3.3087792 -4.820957 6.9971166 10.328707 15.658541 22.085438 4.946574 -13.549344 1.1310682 8.483547 -31.423466 17.200054 22.283607 1.3037295 14.057344 19.28226 -11.429428 -8.584572 7.966429 12.573133 -3.1479945 8.894084 3.236073 24.97881 0.28838947 -10.054873 2.732678 2.138385 9.119334 21.69352 -25.890537 -5.6625705 21.216084 -15.958669 1.4816247 6.9737825 -0.30862004 -16.36321 4.787792 -9.607627 7.2444973 8.087839 19.59486 26.66308 -2.5484865 -16.097408 7.5386376 -11.984852 -13.40509 16.009672 0.06729974 9.987566 16.65495 -8.7853565 12.769229 9.821175 20.110868 -0.9983593 1.8379743 -4.5846944 -1.6102709 28.86415 9.8955145 -18.576021 -23.10065 1.8923241 4.353471 -9.918542 -2.0100524 13.365879 8.002249 -5.7539244 1.4340286 7.786226 14.452611 8.062368 24.04093 -4.2432976 -3.6229622 -0.35744712 2.0285497 1.584052 11.120107 7.291749 2.3356423 -11.578932 -2.9372268 5.8675637 5.291504 6.110696 -9.204645 0.8534839 -0.806561 3.4307215 2.4802775 -7.1485167 -2.437471 6.936687 -14.035467 -2.299725 1.327632 -9.732478 0.07144648 16.640823 -5.770907 -5.948916 10.282209 -8.545231 6.0995264 -28.81481 0.3749317 -10.394161 -0.718074 -8.373338 12.164329 2.1995945 5.261869 -9.043366 -9.11647 4.29141 -0.6032803 18.681995 -0.7242595 -9.791767 0.18297516 -0.9120848 -3.9490728 7.0712357 -7.1451845 8.754104 6.0043926 2.1149936 -3.8296297 -5.419242 13.065032 8.434637 2.591924 1.4078997 4.137561 2.4344094 -5.0695386 10.211175 -11.5191765 -11.619195 -8.690791 6.1084595 -9.529625 -2.5155652 -9.568365 13.894835 0.015871793 3.3646605 -10.060029 13.842183 -6.3900323 -8.93877 -4.9238133 4.757478 2.3951914 5.162937 19.416233 -5.588842 -7.98496 11.998878 -6.9420266 -5.5662403 -2.5208018 -7.0291553 -0.9998658 16.064907 6.2594185 4.1486177 -2.074816 10.401257 7.8671174 16.20083 5.6816764 11.026646 -4.189929 8.286077 -12.6714 2.6190612 4.7608294 7.9432454 8.991305	N-myristoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the N-acyl group is specified as tetradecanoyl (myristoyl). It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 32:1. It derives from a tetradecanoic acid.
118987328	-1.1547803 6.003539 0.6016504 -7.17973 -0.119575754 -6.9267163 -3.0234332 4.5920997 -2.851963 2.7551842 5.496958 -9.730922 -0.21628204 2.270582 -0.01456055 -3.8858936 -0.37566343 -0.86521363 -10.28316 4.383309 -7.952242 -5.34046 -5.3533206 -8.108512 -3.1117878 3.0152302 2.083727 5.8117094 -3.1861289 -8.881428 1.2890512 -3.1258771 0.2934126 5.152609 5.3073554 4.462247 -0.57150394 7.2029986 -0.144576 4.761912 -2.8083563 -2.622696 -0.49822056 -1.8550404 -8.297589 0.88164806 0.81586105 2.4973571 -0.64174753 6.5133286 5.661939 1.4668031 3.0987823 5.602038 5.303403 -2.5099075 2.7105153 -0.7689807 -1.728324 -3.5328228 -1.1571455 -6.5729575 6.047969 6.823312 -2.8714516 3.2068853 2.8020067 -1.2236961 0.95023084 1.4388682 0.36689833 2.0309677 -6.497746 1.1044999 -4.322933 0.73525167 -4.232534 3.7702727 2.443519 3.8054106 -6.161635 -3.048829 1.1487442 6.1330724 2.7873487 -3.0239089 4.2958426 3.4479136 8.908874 -2.7419991 -0.9034977 -0.39307183 1.9915613 1.1328714 0.02066718 2.346653 0.776435 0.030919015 -2.1995625 2.1011906 2.7308052 2.295244 -5.936835 -3.3455987 -1.0038086 -1.0158085 -1.2907228 1.9188046 -0.2744965 7.874135 -4.595821 -2.2336812 -6.523421 -1.2650135 2.4651186 -3.2063534 1.2370788 5.4361515 5.043379 7.895828 5.603057 2.1132221 -6.5740566 0.16763803 3.6360605 -7.1965947 10.204041 9.962487 -1.2196674 3.6167343 8.829094 0.6158862 -8.725261 7.3019643 8.450037 -0.63178355 -0.35498467 -0.6737412 15.227217 2.2047222 -3.1110938 -0.42299503 1.7862649 6.5855155 10.584196 -12.38832 -3.0536635 7.3402147 -6.944265 2.0056813 3.4685109 -1.0066746 -9.751387 3.7687917 -1.497741 0.5812661 7.6146636 6.709328 9.939627 -2.862646 -8.681309 -0.00010524737 -6.672635 -6.223215 3.238307 -4.938526 11.528234 4.798213 -4.6904883 3.7297366 0.9049798 5.1952004 3.881806 -0.0904374 -1.112842 -2.7257295 11.32529 8.014139 -7.6715813 -10.028422 3.2911448 -1.4791889 -4.330165 2.9280417 6.8345933 2.1787548 -2.8413525 2.3329525 3.077346 4.060448 6.9029493 6.621345 -0.75514144 -3.0545156 -0.43290395 1.4167042 0.45876944 2.3915102 2.268575 -0.635878 -1.8308461 -2.357918 2.550424 4.757524 0.6535352 -1.7712294 2.720132 -1.1023712 4.010652 3.4466026 1.6146419 1.0533973 2.3492994 -0.48331434 1.6106987 3.8879268 -5.9265156 1.3222363 4.7383227 -2.1547472 -0.77625304 -0.65443206 -5.400836 3.5305688 -11.753397 0.5482695 -2.423398 1.7647977 -3.8622475 3.1219747 0.05866216 3.3477104 -4.69451 -2.949166 2.1769903 0.056544423 4.768767 0.97045153 -3.3252633 0.394252 1.4533302 -2.3235524 -1.0473921 -2.3101385 4.4579525 -1.109741 0.57062423 -2.2657206 -6.1027784 1.8258256 7.0336227 4.0267467 2.4691064 3.7056875 -1.4944218 -1.5258747 5.386907 -5.5875683 -2.3516104 -2.5648253 0.9176225 -4.8918324 -2.614581 -0.13614948 0.8531287 1.243277 2.5537257 -0.06937048 5.774307 -2.8300092 -1.0091243 -0.96625364 1.3090461 3.7155418 9.287221 1.2504917 -0.37419903 -1.5570557 0.19791049 -1.1244748 -4.748438 -0.26217526 -0.38100746 2.5197222 8.667242 -2.0070853 -0.24189775 -0.40034506 5.0905247 1.4115926 7.880953 -0.4950796 7.3611803 -6.2562366 -0.6894258 -8.894722 0.3971858 0.9609879 3.4385023 3.395433	N(alpha)-acetyl-N(tele)-(1,4-dihydroxynonan-3-yl)-L-histidine is an L-histidine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with acetic acid and the tele- nitrogen carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with N-acetyl-L-histidine, the tele nitrogen of histidine reacting with the double bond function of HNE via formation of a Michael adduct.
21607677	6.5239635 3.614407 -1.156054 -3.063615 -7.884748 -2.301427 -3.1263165 0.40612423 1.7048866 12.234309 10.128255 -8.75974 -1.977066 13.510056 2.3680289 -0.8738717 18.550943 -3.265076 -11.657273 3.3114903 -6.8725643 -13.687678 -8.239516 -2.5114837 -11.397244 2.1945992 0.9613501 21.039352 -1.892472 -7.232075 1.7276552 3.250514 -1.6021453 7.465504 12.5757 0.7092984 0.15688205 5.526739 -7.457706 1.9607995 -5.3675594 2.3605566 14.856485 -5.4052505 -4.7828765 -1.5255274 2.7464876 -1.4566147 -2.0410137 5.530477 6.49638 -5.336117 6.998865 0.909662 3.5282922 12.348055 0.13586362 8.34037 -0.9775361 -2.3332102 8.775208 -9.8243065 -0.85977435 16.058424 -3.5190923 -3.4551468 5.2257357 3.6358364 4.889365 -3.8441153 -6.91271 2.7864914 -10.434075 0.12216413 5.854536 -4.3724957 -0.8316419 11.054779 6.0799026 4.290757 -5.4334764 -0.6938038 -0.8858083 9.57637 3.5808802 -7.014904 5.9249296 -4.505942 14.486108 -3.69766 5.231248 -2.1213274 -3.657006 3.208326 -1.5690578 7.7556086 -0.31769663 4.7926154 -4.7476273 -1.270805 2.80234 -10.124163 -7.554032 0.8088869 4.98167 6.2824125 -10.726245 -6.325864 -2.9957137 12.630934 -11.271522 3.785527 0.9763238 -2.2050538 5.7063107 -6.7586303 -0.8282392 -2.6059735 7.1458015 11.903466 3.7545214 5.7245135 -3.564185 -3.1471982 8.5230875 -13.821308 10.771753 5.549784 -4.1776476 11.450471 4.11624 -0.53007567 -12.630033 2.5835285 9.897629 3.8909633 3.864221 5.7030973 13.924319 7.0950437 -11.397354 -1.5038427 1.6986626 9.244685 3.029321 -12.388861 -8.119203 5.991407 -7.7416644 0.15414295 -7.0176077 -4.4406676 -10.964107 6.620918 6.7438717 -2.5292466 4.6459956 7.497526 10.756479 -4.6772904 -5.0952086 5.2085915 -7.8868194 -8.08574 -15.383108 1.0080194 10.427328 4.430184 -6.394675 -4.323426 0.81122637 9.544333 -0.94722944 1.0525174 -3.93869 -6.3803706 1.4384375 10.865396 -4.560709 0.29938865 -0.9254556 3.9262938 -8.66406 0.14792606 8.494973 0.363527 -7.585989 2.8550692 3.9693851 3.583607 8.983569 8.670174 5.6176453 -8.852057 6.613658 3.5262904 8.200968 -2.0697374 1.9659798 4.496627 2.6921089 1.7663438 7.2546353 9.139542 2.6566038 4.528612 5.76092 -1.7405113 4.042111 5.8795767 1.9415921 0.14440733 -7.341662 -8.548451 3.5887318 2.6184235 -0.45220304 -3.6857276 3.3196988 4.0363393 6.77644 -3.801476 -5.9508996 0.28495297 -3.9763885 -9.479363 -4.730425 3.931054 0.07254216 8.885696 -1.8226959 0.8425493 4.5353155 -5.0085125 2.947957 3.3602026 5.7863164 -0.77834517 -2.905987 -12.774846 -5.120712 1.5362566 -4.517602 0.05570641 -5.9296713 -0.063142605 -1.7890341 6.8199425 -4.9751234 -4.5747933 2.9481704 4.737977 -1.8660856 3.8358803 -2.2203443 8.812908 7.3843036 -5.864789 2.4563456 1.5158317 -8.259555 2.4105694 -6.9930735 -1.9758608 -5.396214 -4.465426 3.9020114 -1.8631232 7.6153407 -4.0392146 -1.1177291 -3.236293 -4.1287603 11.144462 9.459303 -1.7156591 -5.411039 2.393854 -3.2467363 -8.684997 -16.424099 -3.3766274 -3.579162 0.41818523 0.6485276 -7.9709306 -14.887447 -0.921211 13.939633 6.888411 7.463483 -1.1741874 17.346275 2.1822352 -6.757716 -16.325758 2.1827123 -0.21861729 3.555975 7.257809	20S,24S-dihydroxydammer-25-en-3-one is a tetracyclic triterpenoid that is dammer-25-ene substituted by hydroxy groups at positions 20 and 24 and an oxo group at position 3 (the 24S-stereoisomer). It has been isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a diol. It derives from a hydride of a dammarane.
54670067	-1.567847 4.3383503 -0.69359326 -1.9898806 -2.3932405 -4.833957 -1.5321217 1.2884896 1.62158 0.6009496 2.0110466 -3.5780687 -0.9712626 4.0494614 0.60892475 -0.7199476 2.2989104 0.39343703 -8.244731 2.409515 -1.5914311 -4.4388404 -2.5790622 -2.0344799 -0.6308415 -0.34966773 1.3737615 3.5490484 -0.71324646 -1.3258696 1.8670762 -3.2421358 0.24723426 2.4708157 3.2114599 2.259093 -0.052141994 1.572394 -1.1341026 -0.37671188 -1.5740091 0.0177629 -0.015121639 -3.1298738 -1.1997838 -2.2446513 0.8079964 1.0558875 -0.1708066 5.141445 3.1907837 0.9288218 1.9879191 1.6441982 0.009530753 1.1388438 -1.0477831 0.36425105 0.14041461 -1.1005998 -0.2629337 -3.1985872 0.044252396 2.6714704 -0.7741333 -0.25683555 4.019722 2.5126996 -0.81150043 2.422019 0.48664266 0.2462259 -0.8921415 0.20182665 -0.23980592 -1.9130201 -2.673608 5.528417 2.670672 4.0441184 -1.6283907 -1.7212929 1.0162129 1.1802161 1.7616525 -2.245345 2.2616932 0.25996935 6.185753 -2.3153555 0.044106856 -1.8473253 -1.0534136 -0.42955178 -0.47111154 1.6819903 1.4274008 1.7369725 -1.490209 -0.046918392 2.0120177 -2.5416882 -5.289645 -1.4550813 2.6315434 0.4003862 -1.0160401 2.2989728 0.20703003 -1.7278347 -2.155199 -1.2551448 -0.23483618 -1.248814 4.5198827 -1.2532544 -2.4368715 -0.7793767 2.3984303 3.5527601 1.3999469 1.2422837 -5.005357 -1.3203899 1.9333966 -3.4141564 3.622404 3.3281825 -2.3724408 2.4131777 2.1018505 1.0600029 -3.7944636 1.0030378 7.5095024 0.9948072 0.51184565 0.35494402 4.677242 3.472689 -2.3250887 -1.2080135 -0.5434154 3.018673 5.5103884 -3.9189634 -1.4900184 2.7315962 -3.208636 -0.48012224 2.9812522 -0.40094745 -7.975397 2.153469 -0.75616074 0.7278245 5.794575 2.456614 0.9506068 -2.735912 -2.0542936 0.72100854 -1.0989374 -2.2771566 2.50115 -0.51232326 8.105825 0.78009117 -1.6375003 -1.6783739 -0.36300242 3.0825891 3.6816006 -2.3971026 -2.4771037 0.5732245 4.1954374 3.738895 -1.3592588 0.84731984 -1.4431201 -1.6917927 -5.47763 -0.8978875 1.0843763 -1.0759974 0.35244563 1.580781 2.9115796 1.0592582 1.0296237 2.9459915 0.5987455 1.1494377 -1.6107123 1.0673977 3.0396838 -0.19042593 0.37976876 0.5524854 -0.1591921 -3.1930177 1.4187472 3.941495 1.3015969 -0.10125524 -0.4857251 -2.6740966 1.7048188 0.9967697 1.9664588 0.95253897 -0.22228691 -1.815632 -0.86406946 1.3864384 -0.27463275 0.7714709 1.5708547 -1.2953584 -0.26086533 -2.607963 -0.27464026 3.5521834 -3.7498055 -2.4895155 -0.08747966 0.18089926 -0.20507348 -0.06550273 2.2077897 1.790355 2.1252964 -0.14881168 0.55109346 -1.5304002 1.4068034 0.93694 -2.324948 -3.0709014 -1.4530511 -3.2645159 -2.5713742 -0.46385738 4.255988 -0.81816274 -0.70822304 -0.87982893 -0.8974715 -0.27034503 3.7318225 3.279953 -1.2482802 2.4128244 0.59407246 -0.82947016 2.1996284 -4.0925326 -0.22026739 0.5610243 -0.51307887 -3.4838138 0.27191967 0.25246775 -1.3210341 -0.50785434 2.66978 0.54017186 2.0075164 0.27695537 2.0302126 -0.745136 -2.1059878 2.83713 4.113268 3.3633285 1.1522007 0.24693161 1.1283879 -0.28143075 -4.298582 -0.7822791 -0.89158463 2.8729646 5.265826 -3.0711842 -2.8045816 0.79991066 5.5107327 1.2374527 0.75867903 -1.5451055 6.091578 -1.8450292 0.44074997 -5.8489523 1.6445768 -2.7803216 1.6554527 3.2142696	L-ascorbic acid is the L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate. It has a role as a water-soluble vitamin, a vitamin C, a coenzyme, a flour treatment agent, a food antioxidant, a plant metabolite and a cofactor. It is a conjugate acid of a L-ascorbate. It is an enantiomer of a D-ascorbic acid.
91861823	-0.5412666 5.401013 2.1760378 -0.27351105 -0.428091 -14.263747 0.5404359 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335048 -7.376264 6.8167863 3.4703386 0.11451566 4.8330536 -5.8650856 -17.758333 8.219983 -4.079647 -10.964178 -8.237728 -3.465413 -7.3755827 1.7988268 1.0241811 5.2671566 1.9246157 -3.0225885 2.7396226 -0.99299157 3.0363228 6.694302 13.325782 -0.7765759 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952364 2.3502765 -0.67497087 1.5146809 -1.5699369 0.10014409 0.39666218 4.5018044 -1.9016188 15.414293 5.0712247 -2.9604726 7.0861135 0.22778574 10.022839 1.1750826 -3.0089846 7.777829 -2.6367712 -1.1115576 3.4116187 -6.357154 0.16432613 4.9960446 -3.8729384 -1.7793304 2.9170115 3.8652375 -1.1532451 -6.938502 0.2761819 3.2820728 -5.7455096 3.3036678 1.6769509 -5.1550107 -11.5618305 9.177495 0.14846963 0.98677653 -5.8509264 -5.8457565 -3.2314641 1.7705346 2.8349094 -1.703927 6.72294 1.0605913 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.79756767 1.1505305 -1.8160192 -3.201917 5.727886 1.83897 -0.18520994 -3.3552308 6.6668367 -1.0396098 -9.955624 -0.8123578 9.087671 3.437172 -0.9154456 1.8997759 1.2058558 2.5961127 -5.328588 4.320577 4.4402523 -1.588664 12.001199 -7.656433 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976233 4.2130747 -14.001405 10.092952 6.27787 -10.238258 5.2891355 -1.4398397 3.0918782 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946516 10.015041 -5.330738 0.603624 3.3390121 2.5110633 14.44714 -3.835068 -6.177788 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.264697 2.156281 -0.113364644 4.6722903 13.991565 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.616837 -0.45595402 3.0260868 -1.6807263 20.497828 5.0868115 -7.1629133 -1.3658766 5.8895903 8.266325 5.8334947 -2.1897256 -2.2215672 1.3541539 8.050971 7.976346 -2.394207 0.445884 -8.412935 1.2269809 -8.281725 -0.0415096 0.973337 -2.6934457 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.9580412 4.874256 0.2977135 6.3661575 1.5044874 1.233397 1.5821553 1.1576041 1.4895543 0.009337017 4.2301254 9.445969 4.5205545 -0.32026294 -1.6298761 0.15865262 0.031869125 6.067811 2.2066548 -1.6321406 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.28914225 0.018240072 2.7114751 -5.6156077 -1.0715355 -2.6662428 -0.511101 7.2859707 -2.2033134 -7.75846 -6.551376 1.8627273 3.6862774 1.2904809 1.3951467 1.310062 2.6919453 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.4018717 -3.6738205 -2.2958236 -1.8177826 0.2472216 6.9155107 2.0941486 1.0049824 -4.1320863 -1.8529092 -2.3237858 2.428402 2.3124208 -5.580207 4.7987785 5.146044 6.4511976 0.41060445 -11.20477 -4.998458 3.5316172 -6.362908 -4.0652924 2.0251515 0.021512847 0.7446603 -3.2730854 5.152135 2.7190125 6.5477266 0.13080625 0.9979304 0.5940475 -0.19151601 0.29277378 11.654606 10.529102 0.02047409 -5.2062483 3.9324453 4.8011913 1.0244032 -3.1845365 1.3031197 0.34256095 6.616689 -7.392769 -5.4024096 -4.20241 8.56161 2.997042 1.861571 -4.7428527 13.633677 -0.8220173 2.6260965 -11.273514 -0.8736186 -3.797534 5.5342727 2.739456	Beta-D-Glcp-(1->2)-beta-D-Xylp is a glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 2 has been converted to the corresponding 2-O-beta-D-glucopyranoside. It is a beta-D-glucoside and a glycosylxylose.
439286	0.21391243 1.2863234 -0.11637844 -1.7637515 -2.474953 -3.5480564 -0.90742695 0.7306072 -1.858459 1.2773031 1.1875314 -3.5426886 0.88341254 -1.2384847 -0.95920074 -1.2762765 0.06729935 -0.76829034 -3.1245127 1.4235728 -2.2487624 -2.5596995 -0.20870458 -3.3433414 -1.5253164 -0.16035435 1.1674517 2.9362025 -1.8507574 -2.651918 -0.30030376 -2.2587376 -0.8288453 2.9198442 2.1723297 1.9775202 -0.81072384 1.7937263 0.35653636 3.2789721 -1.2359828 0.556381 -0.21039313 -0.8949785 -2.6830692 -0.27862623 0.08849728 0.7524193 -0.520116 2.4854262 2.7787755 0.455223 0.30055988 1.95306 1.0458019 0.32192013 0.47091985 -0.10767215 -0.31041107 -1.0285268 -0.6667288 -2.9193408 1.1765704 3.5104938 -1.8009652 1.7413123 2.2402334 1.0350711 0.62330174 1.1498661 0.4575489 2.6695073 -3.2759762 -0.8280157 -1.1961348 -1.375098 -2.3682015 0.7724946 0.4821834 2.1472833 -1.6054655 -0.51559067 -0.9177091 2.5562632 1.7778379 -2.5643785 -0.6221757 0.3625133 2.5867465 0.106077656 0.056053527 0.23965566 -0.37336585 1.7254106 -0.47686252 1.8407906 0.73921186 0.013072282 -1.6072462 -0.69084543 1.0406351 -0.8395124 -1.9537001 -1.2128916 -0.6980885 -0.5567383 -1.8292986 0.15829876 -1.4152793 1.8014417 -0.010062516 -2.0298104 -2.8197713 -0.46499544 0.4230899 -0.19155696 1.1585084 3.057581 1.100809 2.2367072 0.5611982 0.061567664 -1.0982413 -0.44397599 0.22944252 -1.6346364 3.8425233 3.012945 -0.29992414 0.26075292 3.6672766 0.05507047 -3.77316 2.4328706 2.4240708 0.10794313 -0.012468755 0.72318697 4.750544 0.574165 -1.4426641 -0.17399892 -1.9520884 1.5659158 2.7825055 -4.5558243 -1.23451 0.97782344 -0.4151311 0.8597263 -1.0333626 -0.78106225 -3.4997978 0.85548973 1.4530793 -0.7612624 2.7690704 1.4775913 2.3362627 -1.0440084 -3.5009053 0.60725284 -0.27909496 -2.3722336 -0.31049168 -1.8738058 4.076211 2.642284 -2.9376063 -0.2312507 -0.5075614 3.1447916 0.8152067 1.3281933 -1.3842635 -0.89370036 3.5090606 4.0067425 -2.42768 -4.20094 1.7112448 -0.5913187 -2.95838 1.0455972 1.7679107 0.34659275 -2.6294177 0.910074 0.7908053 1.7730467 1.7759261 3.0424082 1.1630752 -1.0376128 0.013012796 -0.38724744 3.0951426 1.1874299 0.4488594 0.03414225 -1.7843956 -0.27499485 0.983525 2.8735301 -1.227843 -0.7004504 2.1436052 0.3967796 1.881155 2.0787914 0.6678573 -0.5022166 0.5077815 -0.6669615 2.1232808 0.80118227 -1.7880094 -1.2814538 1.9373336 0.061804276 -0.8119056 1.3519769 -2.4115367 1.7531946 -4.243012 1.0244753 -1.2989465 2.2068233 -2.0904188 1.8058667 1.1059391 1.6827176 -1.9131712 -1.3148172 1.9883204 0.5837564 1.3890933 -0.86535805 -1.627418 -0.8445443 -0.7769122 1.4250892 0.9418844 -0.0038913283 0.3175415 -1.7924068 -0.6713859 -0.21636766 -2.506425 -0.7130705 2.4010944 0.5156747 -0.94639957 0.5338755 -0.6629985 -0.44420108 1.0131365 -0.062837206 0.38221043 0.12896328 0.59150064 -1.8790531 -0.882987 -1.1026419 0.36501348 1.3192636 1.2669567 0.23894909 1.5753869 -1.1259367 0.1959343 -1.5105727 0.6871201 1.3078555 1.393465 -0.6278312 -0.4972716 0.03713569 -0.12953022 -0.8084135 -2.5563967 1.2091594 0.88410705 0.6924529 1.4107544 0.0095351115 0.40640378 0.050437413 1.12393 0.39558822 3.8234038 0.003956873 1.4304137 -2.6134179 -1.2511004 -3.0744195 -0.14606267 -0.27019745 1.2265278 1.8562859	(S)-3-methyl-2-oxovaleric acid is the (S)-enantiomer of 3-methyl-2-oxovaleric acid. It is a conjugate acid of a (S)-3-methyl-2-oxovalerate. It is an enantiomer of a (R)-3-methyl-2-oxovaleric acid.
10855	-1.4196081 4.3336496 -5.518884 -1.1995109 3.1809087 -6.8717403 -8.412429 1.700302 -6.010882 5.793648 4.4486637 -8.666465 2.0010908 5.001813 3.5879571 -0.72425324 2.4265068 -1.0844276 -11.081451 3.1838949 -3.797755 -0.95147735 0.27187663 -4.4322295 1.265902 -1.4257196 -2.1307492 4.888592 -2.9782805 -6.3451104 -1.9950409 0.9887397 2.4720166 2.8763664 -1.5107127 3.5371692 -0.04952558 1.7555106 1.5668249 -0.1768654 -2.655737 3.3990808 0.26426747 -0.9151254 -2.8013952 -2.5636263 6.884201 -4.5330367 -3.085943 2.3698251 5.1943927 1.247768 2.2258039 1.2857105 -0.840294 -1.2805319 -5.374901 -4.770395 -4.0777636 -0.9344278 2.501678 -0.8320315 0.3375907 -0.81130284 -2.1895225 2.4844375 0.3069861 2.0074375 -3.2244825 3.7349055 1.7893574 0.026087139 -3.213109 1.450569 -1.6364559 -1.8265041 -3.7626853 3.0389328 7.6519213 7.697112 2.3723605 -5.958166 -1.1273094 2.0311518 -2.9060538 -1.3176796 1.5899178 0.082617864 5.63168 -1.6414825 -0.5073798 -5.505003 -2.434493 1.0662308 1.5085944 0.71656823 2.2001595 -3.5198753 -5.825507 0.09363156 -3.7191577 -0.9913721 -4.596369 -1.1638658 5.881164 0.019415304 2.6834471 -3.937255 2.6212337 1.250248 -6.5060945 -1.0966525 -4.558331 -2.2349033 7.337731 -2.12694 5.7470613 0.33327955 -0.30763322 4.357433 0.9266835 -3.8057027 -4.7859406 -2.4616215 7.1342926 -1.8820417 3.1761808 6.827136 1.3126626 3.1101809 4.2355723 1.2621516 -3.91824 1.999745 1.9066163 -0.82370615 -3.5050895 -5.871153 0.3719919 2.819014 -1.2447832 -0.9179021 1.3907225 1.1692162 10.24217 -3.1462343 -2.460009 3.0974948 -7.293789 0.70958763 9.38593 -5.709947 -6.9349723 -0.42930412 -2.1880414 0.7495475 3.2560508 0.4499473 0.75497425 -5.117677 0.6128448 -2.666676 -3.81592 -0.98598576 7.128035 -2.4540699 9.78016 3.5560002 -1.8785887 -4.77875 0.45993298 -2.0630703 6.3939824 -0.27103508 4.3868337 -1.6092631 6.0079403 -1.7742739 -4.7451634 -0.9328481 6.104532 -0.38615048 -3.19235 -4.761277 4.167416 2.7724104 -6.1225553 0.49542415 0.4492672 -0.86594534 9.04975 -2.5316582 0.30157304 -1.2001038 -7.3090305 -0.52021796 1.9557333 -0.10842019 -0.038916178 -3.5625424 -0.8259724 -11.643043 1.1535856 1.2282339 3.3929138 1.797638 1.4215108 -3.0179818 9.110659 1.9735833 -3.8479576 9.66431 2.9799292 3.785572 3.6523345 3.3777666 -1.128224 5.3239083 -1.1064755 -5.053331 0.8519574 -12.417531 -5.2620935 -2.175137 -6.608594 1.4883631 6.5660653 -4.4980593 2.0030637 -3.3392372 2.5081544 9.194098 0.5382893 -0.60589373 -3.5580153 2.8110893 -2.7812018 -0.64533275 2.908991 -1.8777497 1.9659872 -5.86406 -0.84249306 2.2845526 -2.7991424 -3.7456803 4.7730184 -1.8530189 -0.73163503 4.948706 0.20777982 5.1101365 3.589988 0.49217007 -4.127369 2.4353325 1.6329324 -4.5158544 0.59150505 -5.2401686 0.3907353 -2.4042203 -4.833763 3.6595385 -5.3014746 -1.7863668 -2.4231887 3.4708562 -0.68429756 5.3945055 -0.30383494 0.3739559 0.22952324 6.429564 7.969531 -5.9735956 4.4249587 5.3371663 2.4412043 1.3230236 -4.7517247 -9.413359 -1.7999585 5.5673246 3.6185517 -4.4260974 6.4390407 -0.44687837 1.032842 -1.004421 0.5876912 -0.21440835 5.3658476 -1.9778717 1.969964 -2.870486 2.168771 2.6076124 0.41026172 2.0527706	4,4'-diaminoazobenzene is azobenzene substituted at each of the phenyl 4-positions by an amino group. It has a role as a carcinogenic agent. It is a primary arylamine and a member of azobenzenes. It derives from an azobenzene.
14864716	2.405278 2.8746505 -0.6540315 -1.6663262 -3.8134646 -4.3290367 -1.7720758 -2.2483032 2.3660798 4.275899 4.371339 -5.78876 -3.4133627 7.5414224 1.5213766 0.5526495 7.0570326 -3.1085284 -8.060238 3.524251 -4.048608 -7.4934363 -5.239153 -0.042578965 -6.465061 2.2705388 -0.20785171 9.745707 0.21014197 -4.6663675 2.3137674 0.35078162 -1.9746406 4.931789 9.924935 -0.07114552 -1.888019 3.0451784 -3.4050233 0.31650633 -4.8284054 1.9054441 6.028158 -2.9143748 -1.8415154 -1.3286667 1.4248192 0.32509 -0.4991225 5.3833103 4.1623526 -3.36089 2.8099632 -0.45928228 2.5976553 5.8645697 -0.46326852 6.204056 -1.0585388 -0.6518579 4.184123 -6.66808 -0.5150721 9.8078575 -3.4312751 -2.3901262 2.578829 4.094572 0.05885475 -3.48826 -4.4807744 2.3688352 -6.3741345 -1.4133662 2.9410088 -3.1086779 -2.0665412 8.091743 2.4012382 3.8718233 -2.1078897 -0.67664814 -1.6343753 6.015317 1.6128135 -4.700603 4.1237545 -2.834766 8.850631 -3.1813073 2.2953687 -2.2286608 -3.0697346 1.0620947 -1.561519 4.4894915 -0.14855237 4.0266438 -2.649552 -1.333254 2.467678 -6.726367 -5.5411925 1.3796929 5.4820023 2.829248 -4.213399 -3.4780161 -3.3130143 4.8873253 -4.7152853 2.1276007 2.2755675 -1.5771793 6.7446203 -4.3533373 0.21621212 0.5418873 3.887913 5.7146816 1.9265275 2.9387102 -3.2105086 -0.28348756 4.263148 -8.352404 7.1972523 2.918768 -3.724326 4.95397 1.2918823 1.2825742 -7.966524 2.2489812 7.4039207 2.6074324 3.3987024 2.3099318 7.6020803 4.7375784 -5.017605 -0.08838376 -1.028102 1.2273606 1.5633748 -4.3736806 -5.3331227 4.0031056 -3.3555367 -0.91335964 -2.81327 -0.8548913 -6.2859764 3.5644844 3.49178 -0.9835212 4.1652613 3.1548502 5.6024237 -3.8074255 -4.3460712 0.94539326 -3.662605 -2.596526 -6.40111 0.07195995 9.575851 2.440071 -3.4855032 -2.361639 1.0922806 5.9102006 0.9653915 0.9971532 -3.6896968 -2.0120237 0.121469714 6.2058735 -2.5792325 0.5729029 -4.4998403 2.634127 -5.3811817 0.029484805 3.067971 -1.2419671 -1.420394 0.8162532 1.4126837 1.6806481 4.8273025 4.267267 2.3667548 -4.167504 3.7579129 0.5955823 4.5922065 0.10447346 1.7690084 3.0852544 2.6536658 2.8944287 3.240953 6.242239 3.011015 2.436559 3.3002434 -0.096490234 1.4972183 3.920674 1.4962226 -2.4701579 -4.8536277 -4.023385 0.22357678 2.1813297 0.8694321 -0.56160885 1.1703141 0.69507957 2.2593317 -4.519228 -2.0035357 0.69342005 0.0036282837 -5.689701 -3.334686 1.243141 0.27305973 4.6177654 1.0430931 0.31387585 1.8319094 -0.26643068 1.5532223 1.2359403 2.6310365 0.022039888 -2.4468298 -6.139422 -4.822887 0.46765855 -2.611803 1.885149 -2.0655923 -0.59717876 -2.2319913 2.6173623 -2.217741 -4.5258017 1.6635449 0.1536734 -2.2184575 3.466021 1.4510475 5.694225 2.0759275 -2.863671 0.8805193 2.6082425 -5.603648 1.2045113 -3.0178237 0.31515837 -1.798809 -1.6814557 2.9342258 -0.80934215 3.66306 -1.0146902 0.1927804 -2.6720302 -3.1440682 4.408007 5.695323 1.3367858 -0.5862924 -0.095332816 -1.4204297 -3.6204183 -6.1698284 -2.0666132 -0.7285016 1.5656878 1.0636611 -4.381771 -8.160397 -1.1647959 6.7682734 3.4666338 2.4522872 -2.7221425 10.00286 -0.46377677 -3.988726 -10.38221 -0.46259493 -2.44104 2.1950552 4.304307	Mucrolidin is a eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 6. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid and a triol.
70697749	5.986799 10.106689 1.1882441 -5.245578 -7.98918 -15.224413 -6.565101 -2.7016902 4.767257 10.593799 8.405955 -10.732183 -5.4107766 17.01595 7.1667185 -2.2956347 12.013053 -6.668595 -21.335644 11.794288 -10.878057 -16.749771 -14.258229 -2.3880825 -15.366992 4.780581 1.1361433 19.490606 0.09685907 -9.40405 3.5086112 -1.4416668 -2.268921 11.405607 22.956213 0.665897 -3.048452 8.221195 -5.3117414 -0.30595052 -8.144401 3.1619203 11.947686 -2.3438315 -4.886743 -3.6447945 2.4114113 1.7619122 -3.8717923 13.845649 12.4113655 -5.9830008 9.9180155 0.7747875 7.3739305 7.9849234 -0.92339045 10.80024 -3.0651581 -3.8819005 8.943996 -13.777279 -3.0790343 16.736237 -6.5958858 -3.5530403 6.1756983 7.5041714 1.4035057 -9.402445 -6.230863 6.4218106 -12.009819 -0.8835256 4.1966624 -5.4959326 -9.4594145 18.034904 2.886053 8.545691 -6.0617824 -2.2219193 -1.4897115 12.380868 6.1788254 -9.174831 6.791905 -6.215629 17.193663 -6.615981 3.7031727 -5.069712 -2.6821668 0.8294791 -1.8531139 6.4663053 1.6323497 6.264326 -8.425953 -3.9729836 4.723903 -10.112508 -11.682251 0.5473833 9.920563 7.0701017 -7.841264 -6.7330556 -3.5262592 9.901337 -12.371352 2.9054425 1.2746134 -2.3861284 13.239773 -7.6236725 -4.1909037 1.8788364 11.621459 13.834667 8.776578 4.7347836 -7.8547997 0.16532084 12.413816 -23.453928 17.771086 10.796481 -11.205983 9.374198 5.3319125 1.3997178 -14.951248 7.452016 18.307953 3.5892458 5.2195697 1.9833491 15.811742 11.278331 -8.810936 0.8645089 3.4357035 7.591847 11.714504 -12.808498 -10.398902 10.141688 -9.794288 -1.0161284 -1.920877 -3.347392 -13.76353 6.5655203 4.783332 -0.8202903 8.3142395 10.934198 14.293052 -6.916464 -10.681544 3.6495438 -5.6977468 -6.1624875 -6.9706836 -0.28611648 20.683731 6.164696 -9.875988 -3.5818334 0.7066512 12.914454 2.58037 -0.14516234 -4.35313 -3.3407106 5.699839 11.889256 -5.8634143 -1.6673354 -6.6822658 7.271181 -12.175483 -0.7160593 7.641567 0.6470541 -5.930969 -0.89589536 4.303423 4.8242106 10.665722 9.056573 3.7846348 -5.987629 6.4122467 3.3270054 10.564499 1.0967761 4.676896 4.394927 5.8528595 2.6479023 7.0683184 13.115547 6.2558103 4.0718904 4.536726 -3.8455303 4.616759 7.328451 1.7426302 -2.4708543 -9.952751 -8.585054 0.32900676 6.1809573 0.14074647 -1.4232469 1.6499094 -1.2222388 4.1404657 -8.92075 -3.3053052 2.4646647 -4.4469566 -10.022733 -7.943415 3.5813863 2.413086 11.270662 1.7719804 4.6233253 7.4704556 -4.2275295 5.570191 0.9332084 8.072905 -0.20775822 -8.6570835 -15.059649 -8.587523 -0.55988955 -3.9030275 1.1042823 -2.0064669 1.1799093 -3.3495023 -0.188218 -8.459318 -7.2100477 4.703537 3.8982713 -2.9859173 4.78922 5.0890784 9.970926 5.594947 -7.3704114 -2.672474 2.106868 -9.911081 -0.25217363 -5.557781 2.3303936 -2.8223023 -4.426445 7.233432 0.29323357 8.951725 -2.2329054 0.18757172 -3.215789 -6.5594893 8.664617 16.231615 4.788241 1.9853837 2.3955276 2.020878 -4.9155617 -10.562027 -2.1695225 -1.2646015 6.5270467 7.7707763 -7.873941 -16.398773 -1.689476 15.393857 6.3702726 7.371138 -0.9635663 21.334572 -2.3776166 -3.6930275 -18.31469 -0.2962293 -4.66249 3.2452743 6.652423	(22E,24R)-5alpha,8alpha-epidioxyergosta-6,9,22-triene-3beta-ol-3-O-beta-D-glucopyranoside is a sterol 3-beta-D-glucoside that is ergosta-6,9,22-triene-3beta-ol with a peroxy group between positions 5 and 8 and is substituted by a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the fruit bodies of Chlorophyllum molybdites, it exhibits cytotoxicity against Kato III cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a cholestanoid, an organic peroxide, a sterol 3-beta-D-glucoside and a monosaccharide derivative.
42636938	-0.8453703 3.1897862 -4.7374735 -0.64238894 -3.6867754 -1.0040866 -3.2676477 2.9517152 -0.4762271 1.8612839 1.9639108 -6.094681 -0.72542113 8.099454 1.6655393 0.13909858 5.5899534 0.52124065 -8.860419 2.6040528 -4.9259887 0.2573692 -4.2686105 -2.7079122 -3.3734624 0.03901337 -3.602968 6.052613 -0.103415936 -3.1192338 -0.36661723 -0.0945041 3.7426236 5.193139 4.963444 -0.08048505 -0.39864755 0.19398677 1.0514814 -2.9396052 -1.3385205 -1.0931174 0.6674566 -3.937918 -1.8604451 0.06894477 4.3762794 -1.9688812 -1.2181481 0.059200242 4.3597674 -3.1144137 1.7059164 4.089346 -1.8158237 1.8679066 -2.558948 -2.0942385 -3.3444712 -2.6309114 0.8772567 0.3577707 -0.8286061 2.3307889 -2.3988268 0.9002261 0.3488567 1.3174304 -1.7444254 3.3630035 -0.07404648 1.8649114 -2.0849893 -2.49876 -0.3012767 -2.0613616 0.42625415 6.0442286 8.698113 5.287584 -1.041595 -3.9922223 0.6158076 5.34299 0.5602415 -3.3233151 2.5636072 -0.7967624 8.346664 -5.1339607 -0.14717586 -4.276339 -1.4913267 -1.8270184 -2.9233115 5.8477526 -1.2671906 -2.5532162 -2.124248 1.006174 0.8104494 -4.4560895 -5.475838 -0.9436768 4.6276035 0.63477325 2.160768 -1.36974 -2.3185792 4.8567185 -2.2798545 -0.64526516 -1.0281034 -1.4341757 8.166456 -1.92582 0.69719607 -1.2489363 6.408513 5.2693205 -0.1974143 -2.0646262 -8.276922 -0.33174735 4.2691216 -4.919099 6.8044777 3.246624 -0.16728313 5.43486 2.9050565 -2.960347 -9.646724 2.824564 9.88442 2.7539413 3.9112086 -1.6457003 4.608713 5.3051004 -1.5262289 -0.5932052 1.5226696 4.862742 5.348602 0.06449924 -5.6959314 7.906267 -3.6557846 0.046336498 2.6015353 -1.4770215 -10.356295 -0.3408191 -1.4807442 -1.4230578 5.5282373 1.3827107 -0.96600866 -3.3358054 1.0020894 -1.7462122 -8.345322 -0.25917572 -0.57965374 -6.483771 8.825621 3.057043 -1.305093 -2.0567534 -1.8449987 -1.3185849 6.8000836 -4.5370097 4.0702615 -2.3455229 -0.69852746 0.8791371 -0.859822 4.4726744 1.3805454 -0.87686926 -1.4067777 -2.747993 4.964698 -2.5056136 -2.9095917 4.1566553 0.017758232 -0.07085587 7.972178 0.069262 2.0071626 -1.6678858 -3.9325273 1.2435716 2.5687106 -3.8118181 0.36201498 0.20883605 4.6627116 -4.6690784 4.2483883 2.0804744 2.1382437 2.313665 0.66498995 -5.059559 1.6118239 3.276937 -1.1678345 6.4484043 2.0877936 3.785577 7.5756326 0.5305009 1.3964853 1.6857356 -2.2854068 2.4476275 6.1524043 -12.375278 -2.209418 -2.0504377 -5.644134 -3.185494 2.3668208 -7.4788384 2.5047183 -3.1722884 0.77070796 3.3091085 3.8112288 1.3049145 0.11793913 0.102964535 0.1828357 2.000236 2.4464858 -1.376349 1.4828595 -9.7306795 -6.155577 2.8051424 -2.711029 -2.4931679 4.028242 1.9028893 -3.6023443 -0.00860405 5.8552284 3.3074107 6.4767246 2.4197707 -2.1186354 3.8174117 2.298801 -7.6117325 1.8620601 -5.213965 -2.6564922 -0.05417113 -5.2131577 2.382258 -6.973659 -1.7002479 -1.1785109 0.42376447 2.8856797 2.701547 1.7529366 -1.2594674 -0.6070808 8.832485 9.622957 -4.3794584 1.84635 1.1907676 -4.8349175 -5.12962 -6.1977024 -6.6066656 -6.873314 1.7763146 3.114602 -6.3215613 -3.1405592 -0.90289664 2.740194 -0.38614163 0.8957918 -1.9815646 8.464985 -4.5735745 2.557108 -5.118599 2.6457813 1.0729295 1.0827384 0.617247	(-)-dibromophakellin is an alkaloid isolated from the marine sponge Phakellia flabellata and Acanthella costata. It acts as an alpha2B adrenoceptor agonist. It has a role as an alpha-adrenergic agonist, a marine metabolite and an animal metabolite. It is a member of guanidines, an alkaloid and an organobromine compound.
20849038	0.28730524 1.5571437 0.8392432 -2.600157 -0.7570861 -2.9689384 -0.18642087 1.621112 -1.1747025 1.3501358 1.5349966 -3.548758 -0.8103756 -0.63221943 -1.6961207 -2.0474484 -1.6181171 -0.5879855 -2.7781591 1.4644808 -3.4184651 -3.0919774 -2.378879 -2.8179355 -0.919643 1.7323453 0.68904907 0.8762127 -1.1347827 -2.950232 -0.38150856 -2.025994 0.38901815 1.5617461 2.484663 0.9687341 -1.1714461 2.2824266 -0.15554877 3.2532887 -1.5253212 -1.2743802 -0.0004786793 -0.08960677 -2.512497 1.5140754 -0.42791602 1.1171288 -1.2846396 1.9187701 1.9506437 0.18292892 0.43170595 1.0938659 1.1978794 -0.29160854 1.2974067 -0.49850267 -0.74015886 -0.94622177 -0.869733 -1.4536947 2.1129448 1.9296144 -1.156783 1.4447136 1.2579496 0.33123422 -0.33727723 -0.11326492 0.9527854 1.6165447 -2.3071609 -0.39593166 -2.3273373 -0.46891594 -0.8245148 1.0973743 -0.47967547 1.3353966 -2.2482648 -1.966079 -0.71798956 0.48944768 1.4030211 -0.8168151 0.54743266 2.348528 1.3300496 0.45751435 -0.7986221 0.40261024 -0.55996376 0.4244663 -1.0561318 0.7547275 0.41842628 -0.34782946 -1.1408376 0.6646349 1.7157667 0.98908687 -1.6818873 -1.2994659 -1.3671261 -0.5809498 0.36556655 0.4747706 0.043025326 0.7545188 -1.4213543 -0.974289 -1.8674814 -0.26559412 1.7499052 -0.97302234 1.3233056 0.4571448 1.5713756 2.2200563 1.9423063 -0.013168 -3.0246317 -0.26696843 -0.14633974 -1.604537 2.7640457 3.181334 -0.653956 -0.33987978 3.230225 -0.28569034 -1.8457807 1.4066478 2.4742231 0.54933834 0.1745134 -0.11065373 4.7675033 -0.4391929 -1.0378299 0.35966933 0.8363553 2.4295933 3.6326535 -2.7796345 -1.1578853 2.583872 -1.1555996 1.2148831 1.2706143 0.10743354 -2.4045792 0.046827406 -0.06518595 1.1733155 3.2397714 1.7078475 2.1369762 -0.09962331 -2.8513744 0.40359402 -0.87849385 -2.5362835 0.9435035 -2.7626045 3.5167649 1.2652451 -1.3764061 1.1641238 0.19632588 1.9223831 0.5763085 -0.23976694 -0.1768498 -0.9710598 3.9235024 2.3086338 -1.8423067 -4.2995505 1.7329237 -0.6388592 -2.5201764 0.2007931 1.4565386 0.49019578 -0.49351835 0.044124156 1.4926103 1.3091627 2.5129128 3.4461763 0.3209309 -0.37057465 -1.8446261 1.5614011 0.57613885 1.1426679 0.2782447 -1.004437 -2.5980613 -0.8559835 1.3763843 2.0856168 0.70906293 -0.8217357 1.0713878 0.20278972 1.4112761 1.4598343 -0.07152592 0.05938883 -0.63794124 -0.50618815 0.58487403 0.28723145 -2.1709266 -0.0042995736 1.6423697 -0.18245637 -0.67860293 0.785837 -1.6878164 1.8261148 -4.295567 -0.61061764 -1.4443523 0.20405911 -1.9890376 1.0833275 -0.18588927 1.9239968 -1.7360718 -1.1410848 0.87035656 -0.15820417 2.3952186 -0.579433 -0.13707134 -0.18777247 1.264451 -0.53074485 -0.406353 -0.6331688 1.546539 -0.8443725 -0.41684932 0.25760555 -1.2554455 0.630641 2.5343459 1.1688107 -0.4192029 1.6814568 -0.40553945 -0.039512955 2.3807523 -3.105446 0.15749528 -0.2426888 0.07974733 -2.2078412 0.30334416 0.00023655593 1.5594077 0.803146 2.1020098 0.81292194 2.6368861 -1.0598251 -1.3841426 0.44125098 1.9675728 1.7463889 3.2315161 0.8311448 1.0841578 -0.75568944 -0.7090396 -0.9886692 -1.9481168 -1.107581 -1.0744829 -0.61711705 3.2268794 -1.4983917 0.3013409 0.103287175 1.8761265 0.23679996 3.8222754 0.29496378 2.1272361 -1.547199 -0.32403636 -3.2091312 -0.06746039 0.6167378 2.2714787 1.4735503	Homoserinate is an alpha-amino-acid anion resulting from the removal of a proton from the carboxy group of homoserine. It is a conjugate base of a homoserine.
91972262	1.7806686 3.6072261 0.8164653 -4.1591387 -4.1722937 -7.1346526 -3.6633468 1.362171 -4.355342 3.7165072 4.320838 -9.448252 0.22152522 1.4615371 -2.544775 -1.0183227 -1.2389419 -1.8581879 -7.7418847 2.8287745 -8.990884 -6.329124 -3.5460348 -6.5968657 -4.358433 3.1651063 2.3022132 8.497634 -2.772122 -5.832958 1.3060224 -6.8529735 -4.4577627 5.083947 6.943071 1.8248231 -3.9536831 4.76026 -3.7264383 5.8655806 -4.0119863 -2.7432704 0.73122025 -1.0607911 -5.1520066 -1.833517 0.44614294 2.103883 -0.60129714 6.642882 6.244598 0.43054506 2.613532 3.3335743 3.0074792 -0.72356975 3.1025085 1.5362912 -2.3360198 -2.3165424 -1.3690112 -7.005369 2.146447 8.879207 -0.66827375 0.46991494 5.6626368 1.9691095 1.1875614 -1.2848735 -0.87474966 4.9596515 -6.268367 -1.6267006 -1.7902489 -2.0317562 -4.076798 3.3842876 0.85408205 3.8717277 -4.3983493 -0.38769263 -1.4967313 5.8203573 3.468065 -5.8902345 2.4117475 1.2454262 9.053018 -1.1621528 0.92696625 0.86288154 -0.9509179 0.66916674 -2.4065204 6.478116 -0.5936714 2.3517163 -2.434676 -0.60510856 2.97063 -0.80895483 -4.8735795 -2.5300705 -0.7540053 -0.88848746 -3.9032025 0.4752028 -3.0255675 5.359222 -2.9082184 -5.5656157 -5.607952 -0.012791701 3.7258027 -1.0217582 0.795125 4.401321 5.1093893 4.6518936 4.118037 1.5230763 -5.212247 0.3368012 2.243969 -7.1193433 8.950473 8.578841 -0.4972634 1.3419343 9.528655 -0.13104463 -7.533382 4.797852 5.2616363 -1.0725403 1.8169307 2.5792208 9.872018 0.17558698 -4.162817 -0.9529326 -2.2240193 4.1491594 5.7791157 -7.4579473 -0.59860617 3.2896688 -1.4468273 0.7511869 -3.035733 -0.39871538 -8.986703 0.95540005 2.54031 -2.514484 5.480601 4.195741 5.80061 -1.2852231 -7.4159336 1.501837 -2.6292505 -7.3611293 -0.8810561 -3.009946 6.6708045 4.189792 -4.9288335 1.6214111 -1.8123373 8.005479 0.31504628 2.4327805 -3.7844694 -2.1827443 6.743299 9.54628 -5.3878694 -9.7944565 2.3379586 1.8527246 -4.3860774 2.3312778 4.52732 -0.75757545 -2.0272777 1.5052114 4.4820113 6.5764556 3.371801 8.115013 0.82904404 -2.6122427 0.3705939 0.33404064 3.5171003 3.6807516 1.0818348 0.52695864 -1.4520733 0.28572178 3.693481 4.9291086 1.1896542 -0.97894824 2.3721588 0.29471213 2.4126332 3.057833 2.0616198 -3.9780023 0.07354918 -0.7967968 0.5677016 2.789757 -2.9310308 -2.8711746 1.9499327 -1.4865456 -0.8480584 0.027680462 -3.661751 3.3881876 -9.908454 -0.47089452 -4.2561855 2.2996871 -5.836003 4.8263206 2.7370586 2.1355703 -2.4298038 -1.8579684 5.8616633 -0.2943188 5.3034596 -1.2011541 -1.8841332 -2.0188982 -2.139357 1.2991782 2.3686244 -0.75599146 3.3605514 -0.4921511 -1.6574924 -0.25145394 -4.182375 -1.2641473 5.85658 2.2602618 -2.0217996 3.1694472 -0.8455409 -0.36846292 2.868018 -2.3932812 -1.6170262 2.230421 2.3461027 -2.4538908 -1.1029363 -1.7496222 1.0489944 3.2830832 1.715325 -1.0900784 6.156073 -2.153878 0.45517105 -4.6614056 -1.3209378 1.0532175 6.7421184 0.8951348 1.3978518 -2.566233 0.47371304 -2.9494474 -4.755367 0.2459848 -1.3173581 2.8447618 7.3897266 -0.90419376 -1.831228 -1.3946726 4.706118 1.094217 7.0872827 0.8972512 7.004107 -7.3826475 -3.063478 -9.161633 -1.7251576 -0.94755685 1.2446175 4.0567136	Ketomycolate type-1 (XI) is the conjugate base of ketomycolic acid type-1 (XI). A class of mycolic acids characterized by the presence of a proximal trans-cyclopropyl group followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.
126843498	2.3042185 7.338957 2.5910892 -2.8191836 -2.65587 -8.581897 -2.2854135 3.5207953 0.14201921 2.0842733 5.9801803 -4.626318 -1.726024 1.4784533 -0.8049639 -2.0606968 -1.93185 -0.50602114 -7.7470946 3.1072319 -7.4846616 -6.4649405 -4.0915475 -4.0238314 -4.7414246 2.7926815 1.2486932 2.784403 -2.5869243 -5.6719604 -1.3579321 -4.0307226 -1.139457 3.2573106 5.0514035 3.5021515 -0.318063 4.2492394 -2.7115138 3.5876312 -4.8722463 -0.7609777 -1.5104532 -2.4856656 -3.266627 3.002104 1.9062388 0.8997476 -3.2605824 1.5368361 7.669051 0.17700522 2.987222 2.777813 5.248465 -0.6829984 1.9464266 0.67916 -3.6870747 -1.9291925 1.2595444 -4.232239 3.007869 3.6812432 -0.070217535 0.95494056 3.7870884 -0.44699138 0.6084061 -0.386158 1.7719436 4.5851703 -4.7063613 -0.041252214 -3.3715975 -0.143551 -4.9433074 0.42563078 0.6233365 2.5359845 -2.4748573 -5.069307 -0.8410713 -0.27629966 0.6714806 -3.483157 4.1248255 5.0697346 4.297842 0.9978897 -1.3004553 -1.9920964 0.09372542 -0.0034279078 -1.5771621 4.2921753 3.839885 -0.3058187 -0.78240496 0.70045894 4.810038 1.1521317 -3.873068 -3.8285625 -2.1028955 -3.9443855 -2.2733748 1.0643958 1.3706101 2.1832058 -2.9835038 -4.220051 -2.6174438 0.46295613 5.300543 0.42923674 -1.7938007 -0.7994231 3.824882 1.981384 5.032183 0.2581895 -8.069726 -0.29646423 1.7335749 -3.7517889 5.505473 7.6268935 -0.8956156 2.2133317 3.4513984 1.862002 -4.6665483 2.716934 5.8727827 -0.2980997 2.1192484 -1.2856704 7.880272 0.0700573 -0.7569685 -1.0970315 -0.84239787 4.28647 7.0553117 -6.3495674 1.0497851 4.933136 -0.89954305 0.8613608 1.8749498 1.498556 -7.134408 -1.4960432 2.0374806 2.1458306 4.922966 4.5962386 4.502645 -0.92456895 -4.208508 2.0255747 -2.5293243 -3.621491 2.1461957 -3.065061 6.254413 -0.09233579 -4.187835 2.4693696 1.5192982 5.748988 2.1853971 -2.4566317 -2.164042 -0.6640253 7.57646 5.4192266 1.5918418 -5.833867 -0.7184756 0.22740002 -5.0212865 0.74090445 0.7585687 -1.0403484 0.31479436 0.04370317 3.4796782 2.4799464 2.61264 6.5862856 1.4085462 -0.9471245 -1.9521974 1.4059279 2.6483064 0.98060745 -2.935597 -2.1491013 -4.3277392 0.5401027 3.8385565 3.759354 3.1801984 0.6500669 0.035868675 1.3074734 4.0021124 2.949546 2.1724606 -2.1242175 -1.1829132 1.3902192 -1.0627476 1.4538761 -2.1267526 0.9915393 5.5044456 -0.28077003 -1.8418645 -0.50469166 -1.0696671 2.775873 -5.2916727 -2.901752 -1.0394266 1.0126698 -3.5163817 2.0442576 -0.13519867 4.189857 -1.6441149 0.08082847 2.9294496 -3.8483768 3.853984 -2.1723914 -1.8498552 -1.8295221 1.9176154 -0.02214361 0.57265097 -2.9240968 6.9646587 0.20585246 -2.0859249 0.8930097 0.26193795 1.5314937 3.7472627 1.6312386 0.30504414 2.9406903 -0.5286517 0.006945677 1.5947193 -3.9008455 -0.2844442 1.2178099 2.8738954 -1.8283632 1.049171 -1.4557784 1.3671515 0.5333102 0.9787682 -0.20604382 4.242389 -3.9360695 1.6385117 1.3424927 0.74930143 -0.6259726 7.177346 5.190216 1.0930358 -5.781809 -0.23765072 1.1985735 1.500228 -1.8140507 -2.7414136 0.32923168 6.3408923 -2.0680063 -0.48525617 -0.5380755 2.9544518 0.94386756 5.845964 0.30815086 4.821833 -5.973171 -0.20139669 -3.9251542 -4.4734473 2.0495515 4.389388 2.9470358	5-phospho-D-xylonate (3-) is a 4-hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of 5-phospho-D-xylonic acid. Major microspecies at pH 7.3. It is a 4-hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5-phospho-D-xylonic acid.
118797942	-2.644897 5.011026 -1.9943101 -3.8850908 3.2266364 -8.1988945 -8.245399 6.074722 -7.4726157 5.7349005 10.035694 -7.823815 3.3958342 6.6708336 7.493051 -4.058732 1.3605692 1.7758261 -11.804132 5.219585 -9.966628 -1.7065903 -1.5587746 -10.005378 0.11170418 1.6507491 -0.48194003 9.648707 -5.451024 -4.6295424 -2.5732224 -3.7022035 3.3222342 3.8970306 1.5294966 5.2209096 3.2867396 4.6315556 0.43312404 0.8881271 -2.936717 -2.9538507 0.5490198 -3.2256725 -3.0317013 -1.6272274 10.870731 -4.81308 -4.1181836 5.0761557 7.46099 1.9455299 5.784905 5.1787453 -1.5734217 -1.9793096 -5.4856544 -2.572712 -5.182554 -1.1283177 -0.6293924 2.1565003 -0.1707724 -0.17668125 -1.7767067 3.7715015 -1.4238194 -1.4032137 -0.36021036 1.8510423 1.9873191 1.5392853 -2.2288585 1.738164 -3.698682 -1.7440938 -5.0978 6.630917 10.354855 9.876953 2.6096418 -3.2642539 0.32184175 1.5315003 -2.850482 -3.1232383 -1.789719 -1.3451424 9.3349495 -1.258001 -0.32404166 -7.8390665 -0.24053162 0.5741868 0.43918166 1.5956054 1.7183045 -2.7998257 -7.16292 3.0081737 -3.070752 -1.7120017 -7.517598 -1.6572276 2.5058916 0.69857705 0.69872296 -5.5157633 4.1272454 3.5435302 -7.6068535 -4.133078 -5.7977676 -3.1728604 7.2986445 -2.2298925 4.7434354 2.3854537 1.1351775 10.358086 5.498414 -3.13689 -6.317227 -3.074167 10.317445 -9.319506 7.32765 5.522777 -0.064795375 4.4178715 8.608369 -3.0523186 -7.2364635 2.4199104 6.043337 2.4417677 -0.83987176 -9.328662 3.1873913 5.768622 -4.717379 0.13063273 2.4870567 5.169928 11.165504 -7.6065025 -3.0439491 4.803964 -8.798378 1.1198928 9.803263 -7.0712223 -11.540028 0.34131736 -2.8112478 -0.5339119 4.4037695 -0.4928562 1.9010029 -5.979584 -0.13195693 -0.62312067 -5.882144 -2.9609847 9.90153 -3.178888 7.1789145 5.5114875 -4.196953 -3.2045925 0.20033994 -0.18376659 6.4096537 -2.0314908 4.523147 -3.1015913 6.7503786 -0.46360123 -9.078901 -3.528668 9.534881 1.0779008 -4.674462 -3.0993807 5.766345 1.3557236 -8.006184 2.4196212 -1.0710783 0.918493 10.608679 1.7863716 -0.31909567 0.035023656 -5.9678397 -1.3998543 5.6516986 -0.39134952 0.3116916 -2.0353081 0.95293057 -13.98964 6.776098 4.392633 0.44937885 1.1649723 -0.66922367 -1.765656 7.7487864 5.215709 -6.1477 10.345879 4.200266 1.0517975 7.5449696 1.1801305 -3.276938 1.7398515 -1.2917871 -3.7644715 3.990376 -8.537365 -9.702759 -2.1328425 -8.999707 0.2435002 6.023219 -2.2158024 4.0406566 -1.5738615 1.3715782 11.962786 2.3612297 -2.110559 -0.9968578 -1.360348 -0.13840675 1.3603654 0.7092055 1.0331697 2.547319 -6.8040314 -2.0790524 -0.3936579 -1.2792095 -0.3365291 5.187685 -0.36102152 -7.299972 5.9473996 3.1748667 8.456633 8.724428 0.55597806 -7.8122635 -2.0891712 5.963532 -7.6979966 1.444154 -7.631264 1.0329821 -3.3900232 -5.4573507 1.8990666 -7.0789895 -1.0855755 -0.40064076 2.3903627 4.5566435 5.647251 3.0439463 -3.991804 1.7161274 12.0654125 12.545614 -5.829102 4.495232 6.8075256 1.753028 -2.5392592 -9.245111 -9.571915 -8.793995 7.9248686 9.365354 -4.8536963 6.1493273 -1.199491 7.1717696 0.43524414 5.114697 0.6077098 7.1645274 -5.202827 2.681896 -3.381629 1.6076306 2.447845 4.608314 2.375565	N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+) is an organic cation obtained by protonation of the isoquinoline and secondary amino functions of N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide.
11070108	-2.2587972 6.9634027 -0.24478376 -2.8264842 1.1155561 -15.640886 -4.4062243 1.9149772 3.673187 2.9159932 5.22854 -9.341499 -3.508939 12.449429 7.082334 -0.16081373 6.2358966 -2.5924702 -19.810335 8.890681 -4.6514106 -11.047565 -5.6672883 -7.9562564 -2.81604 1.0260378 -0.4157358 9.792377 -0.26249307 -4.074793 1.8512269 -2.213935 5.505444 7.6889653 7.527455 2.530633 -1.3828344 6.136766 0.06462941 -2.7073534 -8.534542 3.577355 0.80982506 -4.2276735 0.44477454 -3.5351603 6.9090576 -0.5724229 -0.12284521 14.262224 8.164708 -1.9500831 6.9119873 2.6265464 4.7909503 2.1606376 -7.9547095 0.39485347 -4.517368 -1.4006708 -0.87352085 -4.335226 -3.0010617 3.8830884 -2.4034455 -1.9501319 2.9942555 3.5382643 -2.3097305 -0.49453658 2.147913 2.4911723 -2.545569 3.085353 -0.5242021 -6.855624 -12.998099 13.78971 6.6223836 5.735565 -0.81340146 -7.12182 -0.94766515 0.6200811 1.3784063 -2.40045 4.7365785 -2.5718222 11.648404 -5.823477 -1.3881328 -6.286389 -1.7086353 0.51630783 -0.65645504 -0.64269525 4.3151803 2.3998923 -5.1660647 -1.9440262 3.8912878 -7.449871 -13.308466 -2.0668495 10.992536 4.109155 -1.2038729 -3.3381395 2.6483545 2.0435834 -6.0420885 -0.29005787 0.51931083 -2.9287086 14.2751465 -8.45255 -0.1466874 0.5136793 6.7491446 8.688584 6.8809094 1.4872853 -9.812541 -3.4662411 9.874204 -15.055809 10.092671 9.033477 -8.24425 4.914742 1.2846452 2.6285913 -11.4469795 5.24238 17.657684 8.138023 2.7627661 -4.3807483 8.479915 11.506086 -5.395084 -0.88421553 1.1967399 5.3688736 17.237982 -7.6812863 -4.7416234 7.1241508 -12.152244 2.4996529 11.704235 -1.6390885 -16.102169 2.992563 -3.0651088 4.37552 13.363882 3.5633688 6.500468 -9.189205 -9.431179 0.42849517 -4.9842854 -3.4938705 8.26018 -3.613931 21.954966 6.504134 -6.516448 -6.115049 1.7938818 5.1974177 9.843018 -3.9989884 -0.14973085 -1.5678871 7.7412086 5.1651855 -4.7843122 4.4860554 -1.6394243 0.2296298 -12.865401 -3.203382 3.6274824 -3.156362 -2.1119316 -2.428548 0.028685495 0.25076675 7.53144 0.026108138 1.3249807 3.6274247 -6.388073 2.3231683 5.2904305 -1.374378 -0.6288707 -0.36293966 2.8056648 -8.42842 4.2721977 8.7661915 3.3718183 -0.77320147 -2.9879408 -1.9514322 4.28778 5.7620034 0.5847245 4.2861133 -2.8462806 -3.2485337 1.5728344 5.4048424 -1.1726457 3.172594 0.44075763 -6.34741 2.7813516 -9.966161 -5.766736 1.7472311 -6.5898337 -6.73126 1.6179879 -1.9854112 3.3018107 -3.0904276 4.288311 8.303445 5.0698023 -0.52604455 -5.1227136 0.30278367 1.6459057 1.3125613 -5.5477777 -5.3447986 -1.9910245 -7.177324 -5.776559 0.4510439 4.1266594 -1.7014452 3.3426871 -2.4660966 -3.6330905 -0.19617298 3.676411 8.867378 -0.72447836 3.6787934 -0.90482205 3.7270997 3.3064148 -11.271746 -3.2148662 -3.7836614 -4.8965096 -7.3458157 -3.3604145 3.1010437 -7.584873 -2.6058483 1.8935922 2.4469554 3.9837375 4.1181293 2.998829 -2.6814091 -0.030017698 9.252493 15.907412 3.1492991 3.428308 2.1152236 3.2987924 1.8072563 -8.558986 -9.036945 -4.1162863 6.5262704 8.492156 -8.986848 -0.5871913 -3.2068214 12.491359 2.9043584 1.09104 -1.4699348 14.720857 -1.6506796 4.3497005 -10.919025 2.7224245 -4.4202857 4.700175 6.598598	Dihydrogenistin is a hydroxyisoflavanone that is dihydrogenistein in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a beta-D-glucoside, a hydroxyisoflavanone and a monosaccharide derivative. It derives from a dihydrogenistein.
72551446	-3.2165053 5.564475 0.31673867 -2.7421722 1.4705865 -17.226185 -4.293465 3.27784 4.8814344 2.10871 6.587434 -11.023323 -4.507802 14.99272 9.271324 -1.5010167 7.5835996 -3.6845703 -21.757767 9.683792 -6.3174973 -12.209548 -4.360534 -8.376677 -1.134765 0.082429245 -0.46281132 9.022975 -2.0282133 -4.0839415 0.06155765 -1.0269771 6.0962305 6.305037 8.045388 3.8259304 -1.3164123 5.6607404 2.5404081 -2.1435318 -5.886979 2.7459044 -1.5223887 -6.2006283 1.4005105 -1.2361256 7.8262067 -0.73662657 1.8623548 15.936198 8.494687 -0.57374525 5.882764 4.3461814 3.7108111 2.309247 -7.75032 -1.2768792 -4.315481 -1.7616036 -1.9803146 -5.177343 -1.5592204 2.2646823 -3.0194108 -0.5439784 1.81006 3.5667999 -3.134047 1.3377203 3.885275 0.7979395 -3.568132 3.2651052 -2.3250914 -7.519523 -12.697346 15.775755 7.2259445 7.659994 -1.5575536 -7.990108 -1.6943028 0.4785462 2.660236 -1.1994244 3.985718 -1.3217721 12.377036 -6.119768 -1.3337023 -8.401599 -1.2835752 0.42143387 1.8450456 -1.9521645 4.7870936 1.9111094 -5.9592047 -0.5433787 2.7629814 -7.560772 -12.85198 -2.2393837 10.05425 3.9320443 -0.20681356 -2.7526145 3.813469 -0.57968974 -7.8628583 0.96342504 -0.29710612 -1.7228657 13.925229 -9.001058 -0.50381815 -0.23446836 7.4074855 11.178535 8.188041 1.8268577 -10.830412 -4.7405505 10.309232 -13.944496 10.022081 9.084529 -10.2309065 4.727991 2.673424 3.3892589 -11.855834 6.0727935 19.372202 7.772267 0.6572802 -6.092573 9.060564 12.99765 -6.4629154 -2.0956616 0.061335884 7.7347116 20.254261 -8.654366 -4.316481 6.850019 -11.192212 1.2111298 13.540212 -2.3707836 -17.853964 3.890218 -5.2633414 5.493428 13.018727 4.683226 7.4205832 -10.480953 -8.966331 0.82995397 -4.9448514 -4.5101385 12.301275 -3.5921621 22.935102 6.9792943 -5.0398045 -4.6420727 3.3559978 6.722355 10.349106 -4.1934333 0.5501993 -0.39683563 9.293539 4.3201995 -5.359955 3.3673081 0.013447002 -1.2883178 -13.236717 -3.332098 4.242131 -3.5336943 -3.9809337 -0.42872643 0.0039643496 0.6288804 9.268313 0.62665147 1.1722293 3.656766 -7.4789314 2.185451 4.5432043 -1.0954738 -2.032949 -2.125891 2.061244 -9.810885 4.4554114 7.7881513 1.368893 -1.2012355 -3.0191424 -2.0734007 4.698649 5.2620196 -1.2786819 5.394445 -3.1895592 -1.1843319 2.085296 4.944095 -2.1757295 4.6960297 0.16477656 -7.558895 0.07107552 -9.686829 -5.8748713 0.887787 -7.1844645 -5.642665 4.4391074 -2.2442474 4.37299 -4.001 3.9992747 10.066676 4.4507256 -0.984978 -6.2736406 -1.0472622 2.476716 1.2024999 -5.642738 -5.184938 -1.0687295 -7.467929 -5.757356 -0.39621168 5.995989 -0.89317495 4.2055936 -3.5200763 -4.133007 1.1965477 2.2539818 7.7681255 0.2782023 2.6081288 -0.7264448 2.9057682 3.34901 -12.212703 -1.5111444 -5.6814284 -4.017317 -7.4973617 -3.967179 5.296091 -7.524723 -2.4396882 2.4178696 1.8862741 4.287031 5.02986 4.9943013 -2.0632946 -0.82925534 11.673502 16.343418 5.232359 4.44127 2.1008887 4.8648405 0.99468285 -7.8300433 -9.0870285 -4.479196 6.3303375 9.020576 -8.724954 1.0983627 -1.8545785 12.824385 4.148906 1.9314997 -1.3114411 14.49689 -2.3525646 4.194488 -10.1772 2.3011358 -4.1270957 5.508195 5.2520933	Kaempferol 3-O-alpha-L-glucopyranoside is a kaempferol O-glucoside that is kaempferol attached to an alpha-L-glucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is an alpha-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative and a trihydroxyflavone. It derives from an alpha-L-glucose.
86289802	1.6435633 2.9573138 1.7555268 -5.886239 0.46219683 -4.4443526 -2.146214 4.0721035 -4.390694 3.6534863 5.0034137 -6.451766 1.2688944 -1.9630443 -0.50656617 -2.9560854 0.06785101 4.1636486 -7.4863563 0.6435891 -3.4731898 -3.2110555 -0.26509044 -11.29872 -2.6383753 6.0703135 1.4544599 8.310391 -4.652508 -4.376082 0.34213272 -3.3960304 -0.3272127 4.685498 6.899424 5.1815424 -3.4274776 10.684336 -1.5728717 5.461481 -1.6364062 -6.542365 -0.4723209 -1.1791039 -7.1503415 1.0945392 -1.910508 2.3099856 -0.9537507 4.89112 4.926029 3.005226 3.8344967 3.939568 2.8212736 -5.379964 0.11180404 0.5103905 1.3325233 -3.018901 -1.2133474 -7.1561227 0.5370197 9.092521 3.5023203 0.3240393 -0.35146436 -0.18289778 2.8280425 -3.3892536 1.289987 -1.0658492 -3.5615554 3.9710844 -2.0801146 -0.29646638 -1.9263752 5.7467237 1.9519074 1.5174296 -5.353577 -1.9264104 0.16976735 5.511564 1.7629329 -0.5298393 0.16203874 1.7915056 8.827166 -4.474967 1.6174386 4.1443043 5.385873 -0.64543 0.09673315 -1.7935792 0.35294008 -0.8442838 2.25906 5.700249 4.240017 3.0575173 -4.676179 -0.90408844 -5.990133 4.416881 0.94571465 1.9494566 3.8252468 6.143206 -3.3730583 4.2653747 -6.8226852 -2.918256 1.8654784 -1.7883402 -2.2230558 4.4854035 4.2641025 8.725866 9.206754 2.7551122 -3.9168894 -0.5851486 3.2095454 -11.173403 5.76745 8.405878 -1.2844986 4.6177897 7.5302525 -6.189978 -4.0042524 3.0589082 5.7152452 -1.735358 3.8029778 1.2113731 11.326051 0.63788545 -5.063431 1.6617285 1.0369531 3.8905492 8.464254 -12.528498 -5.485717 8.855746 -6.2951193 0.9180341 2.2258697 -0.9782746 -4.9083652 2.4010804 -3.1801345 3.342156 4.335798 7.605236 11.803758 -0.94218206 -8.201099 2.1193042 -3.3411667 -5.417465 5.8366194 0.9999952 5.0907893 8.244667 -3.3363552 5.130457 2.701085 6.783976 -0.50944716 0.85994184 -2.2189057 -0.29139844 10.427168 3.7635128 -9.220591 -8.817278 0.92976844 -0.45002443 -4.9380593 0.6903995 5.2637477 3.4327228 -2.0272613 -0.06563842 3.3656723 5.9586773 2.8996844 9.451585 -1.4789493 0.109702826 -0.078454934 3.1216807 2.614519 4.280744 4.620462 1.519068 -5.1067033 -0.18467805 3.0550845 3.2727852 1.2025872 -6.6420255 1.2012724 -1.0811799 0.82486415 -0.4583493 -3.0214348 0.5531585 4.3481297 -7.7526407 1.6472509 -2.1342254 -5.153839 -2.0468585 6.766644 -3.3524826 -2.5535734 5.587725 -5.106616 4.4121037 -13.029586 2.314828 -4.6235094 1.2870592 -3.8770292 5.803709 0.20050691 1.8979967 -4.040922 -2.5264194 -0.5543717 -0.7268486 7.8400373 -0.24325702 -4.712148 0.036612332 -1.5783491 -3.0819402 1.4932278 -1.8584518 2.4983625 3.280738 1.1379532 -1.8237135 -3.658838 6.099315 5.6024165 -0.58019614 -1.1224011 2.2795684 1.2911243 -3.2698722 5.606575 -6.432113 -5.5524135 -3.871768 0.44996527 -5.261446 -1.0624946 -3.163569 3.019737 0.29455858 3.4879925 -4.786953 5.5578337 -2.8770332 -4.566899 -2.5563536 1.186234 2.6577199 0.18374053 9.617012 -3.1906972 -3.1339483 4.610953 -3.6437998 -5.4257426 0.7299424 -1.9414557 -2.5044873 5.7129083 2.5597076 1.0859745 -0.59814465 5.1666903 5.622487 5.398397 0.91522413 3.5186515 -0.046391353 2.330979 -4.930544 4.3843613 -0.37333897 4.2719545 4.4475	(2E)-16-hydroxyhexadec-2-enoic acid is an omega-hydroxy fatty acid that is trans-2-hexadecenoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an (E)-hexadec-2-enoic acid.
71188	3.8435426 7.366351 -5.0969076 -3.8040786 -0.43634063 -5.144639 -11.1347685 4.696248 -0.81454545 1.4356003 5.5842104 -9.35627 -4.1632934 12.853197 -0.5960668 -0.5290409 9.848001 1.4320767 -8.88619 7.688594 -6.656404 -0.73103607 -6.5253897 -8.43716 -0.93201846 -1.5681069 0.85337657 10.156414 -3.9530888 -4.1145105 0.7964754 0.5781884 1.8679225 6.1212435 2.4858706 1.6535261 4.774173 4.527362 -2.239871 -2.1783085 -4.257656 0.95432025 4.372348 -2.5391908 -1.8909098 0.49773324 5.41808 -5.5517535 0.9723126 0.2534712 5.7290535 -0.48604292 2.2231214 2.201928 -4.5534005 0.22749299 -2.8984451 -3.7445006 -4.690347 -2.9626362 4.4277477 -2.8177385 -1.3971323 5.0749407 -2.8954928 1.641929 -0.42216903 1.7681375 1.2035291 3.623942 0.035358697 -0.9128319 -1.3050536 -2.1276658 -1.5814093 -3.5428889 0.25398758 10.206606 11.198904 7.8501034 -1.6299736 -6.783799 0.74868953 6.126571 2.4446208 -6.231448 1.6792188 1.0918471 12.919286 -7.139449 -2.7982366 -4.819201 -1.986757 -0.018105913 -3.465746 5.0740395 -2.483656 -2.1891804 -6.3402934 3.6357062 -1.8839165 -6.9274244 -7.9657907 -0.57989824 3.049086 2.2392962 -0.0034514517 -3.1930888 -3.2657735 5.9616666 -1.5816356 -0.16196832 -0.5486379 -0.13836335 9.2104025 -6.5281124 -1.230955 2.9939842 5.5723996 7.8870926 3.416589 -3.0515156 -6.4236197 0.8302882 6.0681496 -6.4494276 10.57388 7.8504715 0.552609 4.8936415 5.888795 -0.37212652 -14.315039 7.674215 12.561495 3.707213 2.9809256 -0.8440327 4.555894 8.268308 -2.4142349 -0.6693511 1.3311256 4.53605 7.813641 -5.450846 -6.319666 8.30354 -4.117761 2.0912023 4.584839 -2.5881004 -7.4866576 0.64813703 -2.135711 -0.48663548 6.044373 3.8440998 4.4744034 -4.774041 -5.5030975 -3.6087587 -11.273444 -3.5262425 0.103722036 -9.742155 12.942901 2.7411435 -4.2411237 -2.7846816 -1.5168278 -2.5767946 9.807704 -2.655964 2.9477544 -0.43421212 2.0363204 4.1641593 -3.5334678 3.6865106 6.950742 1.1462348 -3.6872432 -0.97413045 6.391122 -1.9144856 -3.2779398 3.8826942 -0.59554315 3.4519098 9.680945 -2.2743855 2.3266377 -1.9380732 -5.190975 -0.5391214 -0.1313876 -2.4905355 -0.84367824 2.1610174 5.040623 -3.7248273 -0.86661327 1.5872365 0.28786263 5.800017 3.7846386 -4.9309244 3.8802724 5.6835628 0.3297974 3.5619152 0.8681055 3.9691544 7.8284583 0.48947608 -0.1401518 -3.4175925 -5.936119 -1.4096086 5.0512695 -7.6133738 -8.147302 -5.5743594 -6.5620394 -3.1229284 1.2117975 -3.457591 1.5574279 -2.013798 0.35599652 4.620742 3.032643 -1.450914 -0.69166917 2.1147578 -0.38359588 3.5322573 1.4458337 -1.7464843 0.8253047 -9.636222 -8.754022 2.945881 -3.112024 -3.027821 5.1456165 4.7011356 -6.9897766 0.31800333 8.713806 6.710039 8.244727 -1.4587305 -7.111332 1.7390653 5.2065945 -7.309238 2.4314704 -8.767517 -2.2809262 -2.0500045 -6.4835324 5.0968065 -8.25446 -2.3187807 -2.3501394 -2.3302417 1.8746876 3.7009926 3.1999505 -1.4909467 0.34306383 8.285662 12.262383 -4.7031355 -1.1505594 -1.332005 -6.3894367 -3.7618928 -8.917449 -3.0356705 -4.451548 3.6666393 2.5928311 -5.2878375 -0.34381387 -2.5502477 2.3291554 -0.085416615 1.6886419 -2.9750001 12.774709 -5.3877645 1.8235047 -9.587758 1.1775018 -0.09161725 0.09529501 5.5191503	Enrofloxacin is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid substituted by an oxo group at position 4, a fluoro group at position 6, a cyclopropyl group at position 1 and a 4-ethylpiperazin-1-yl group at position 7. It is a veterinary antibacterial agent used for the treatment of pets. It has a role as an antibacterial agent, an antineoplastic agent and an antimicrobial agent. It is a quinolinemonocarboxylic acid, a quinolone, an organofluorine compound, a N-alkylpiperazine, a N-arylpiperazine and a member of cyclopropanes.
10460859	-6.0490923 5.530165 -4.0983996 -4.343886 -0.056567084 -13.754599 -12.606177 5.0979195 -0.7939189 1.6416909 15.480491 -17.910297 1.282252 26.741463 14.227337 -2.7646744 11.167242 1.2093167 -23.976954 10.536219 -6.833056 -9.027704 3.1394641 -10.998151 3.8534496 -1.3684499 -4.289449 16.673227 -6.802291 -5.2767916 -0.21382582 -1.9146162 9.773748 8.460517 0.9935901 9.962317 0.86083853 3.7584076 3.8228593 -4.0265703 -0.9539889 3.4296408 -3.0856254 -15.658515 5.629803 -6.299052 18.264698 -9.861408 5.094857 13.512079 13.081957 -1.923713 6.002941 9.536729 -2.8136296 3.5577297 -11.861045 -10.662294 -7.8670154 -2.4977405 -6.5590816 -5.7341943 -5.6925354 3.0575762 -0.593935 -2.006939 1.8868531 5.9809384 -2.3886101 9.430073 7.5666614 -3.5706203 -1.1730688 1.7534311 -5.5406485 -7.3646703 -14.707801 22.374609 16.914616 16.404205 0.99521965 -9.944422 1.9150283 0.64968497 1.8027695 -2.03631 -1.6597522 -6.624038 19.69378 -8.587597 -4.4143467 -13.813549 -0.34096217 -1.9029751 5.3338027 2.6896906 3.1098795 1.5890912 -8.115147 0.8019352 -2.9260125 -15.842085 -14.161246 -4.659588 10.303029 3.9738047 0.34831318 -10.156747 5.5586233 -2.050497 -9.752915 -3.0094433 -6.029756 -1.6964953 15.582854 -7.501886 2.5835977 -3.7644923 6.135549 13.301946 9.264596 0.89500016 -9.231407 -5.897885 16.234766 -13.300133 10.083196 10.434504 -10.205172 3.7707014 6.2583184 3.7155042 -15.659134 1.3033819 20.378355 11.379286 -4.8343554 -7.153068 6.091629 17.122875 -6.968842 -6.2658057 -5.2809014 10.798475 20.459639 -11.690034 -2.3399875 0.98921454 -12.687821 0.5604531 18.072851 -7.3280954 -29.233368 6.1322756 -8.660379 4.9882717 10.879104 2.1625168 -0.9755158 -16.53704 -5.6896806 1.5400128 -3.991203 -6.70396 21.245771 -7.3106093 20.085142 10.899486 -5.049321 -8.66564 0.5587761 5.050818 12.035395 -4.7647943 4.134232 -2.8050067 9.493711 1.7595099 -7.9062977 6.1449785 10.162743 -4.2489104 -16.071678 -7.0265355 6.4683843 -4.3129773 -13.778259 8.658394 1.0006689 3.4111214 9.40131 -3.3745017 0.80289584 0.40506974 -14.045428 -3.045515 5.733824 -5.5248656 -3.4381278 -3.9003344 3.303469 -16.36981 3.1982012 5.8864703 -2.0400774 0.76533234 -2.6598089 -4.510264 10.694575 4.321608 -5.1593957 14.177671 1.5933055 0.7925956 7.636994 3.2128925 -1.1930276 12.469549 -2.3005772 -7.363359 3.8920548 -18.346931 -11.7096615 -5.3127747 -11.984451 -2.6272056 17.35331 -8.197431 4.7617664 -11.768188 8.249315 20.496317 5.7265806 -6.083432 -7.8113 -0.92865455 -4.1683946 2.3674228 0.37719527 -4.851758 1.1257471 -13.518701 -11.697064 -0.8917192 2.9773276 -4.8446655 9.632261 -0.7265513 -6.783809 2.9898908 1.4859505 11.584657 10.776469 -0.12653221 -7.9431906 -1.8671169 6.4350243 -10.495971 2.725835 -15.318556 -0.06340401 -10.293707 -11.058016 10.819029 -15.504303 0.41946316 -3.4425714 1.0975969 0.904289 11.590598 8.74702 -6.6042576 0.12978432 21.035423 19.780684 -5.529608 9.93824 11.266765 5.3425527 -2.604462 -19.199717 -14.499762 -11.898913 15.033744 11.727657 -8.968155 7.270458 0.09501438 15.278066 2.4963388 0.3437739 2.119161 14.575659 -6.0806894 5.7843213 -7.2600965 3.4021895 -3.6771765 3.1865098 9.527615	Taiwanhomoflavone A is a biflavonoid that is a dimer resulting from the coupling of 7,4'-dimethoxy-5-hydroxy-6-methylflavone and 5,7,4'-trihydroxyflavone resulting in a bond between C-3' of the methoxyphenyl ring and C-8 of the chromene ring respectively. Isolated from Cephalotaxus wilsoniana, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a biaryl, a hydroxyflavone and a methoxyflavone.
136351791	3.6824307 13.272751 2.498716 -0.61143607 2.088396 -16.428219 -1.0990089 10.069576 9.079708 5.4943905 10.558595 -10.641904 -4.7353396 11.166431 3.3969474 -6.3894496 1.1244526 -1.3366517 -22.343401 8.923784 -13.425615 -11.665585 -13.712436 -4.114076 -11.347228 2.0894732 -3.0563574 6.37167 -1.2950709 -9.913158 -0.90368897 -1.4406061 4.4521203 7.2117524 15.497036 2.8824513 1.6862495 7.1642113 1.7132018 -0.8956423 -8.418932 1.3470492 -4.489481 -4.7017655 -7.2647223 4.290178 6.121674 0.2817679 -2.4496713 1.1754968 16.12084 -4.945653 7.8193355 6.6789727 11.451771 -4.092943 -0.9391478 -3.559776 -10.194673 -5.0582404 4.10192 -3.2216973 4.426789 2.753017 -4.353036 2.0676165 3.850758 4.5728817 1.653911 -2.4141715 2.5213597 2.9721231 -14.435784 0.9655686 -2.8530178 -0.06148549 -12.412084 7.0195107 4.228885 4.2166376 -3.8227978 -10.634032 -1.9691019 2.8346422 -2.462947 -1.5370238 9.761806 7.687354 6.922046 -4.368347 -3.1112695 -3.4698324 1.4578971 -1.0351098 -7.2580457 2.5788596 11.205226 -1.9536222 2.6688266 -0.615549 6.1732845 2.2771184 -11.768312 -0.36293775 2.010045 -4.453392 3.846358 -0.3893227 4.6535764 11.023236 -11.782223 -1.9951612 -1.5832736 -2.2367828 15.634905 0.637283 -0.8813835 -4.440879 10.981471 6.7408333 14.646811 -4.0131936 -21.674976 -1.2930161 7.1595097 -12.489677 19.616692 9.392894 -1.8592517 11.115696 4.411522 2.3664994 -12.559868 9.678824 19.534313 2.2608073 11.339821 -2.521638 14.200538 10.806916 1.9350113 -4.18808 2.8304462 9.171982 18.327976 -5.5464587 -3.1784205 18.886927 -10.499828 -0.2496809 11.451478 3.191917 -21.018847 -3.3395743 -1.0500811 3.9631593 15.706551 9.331457 9.019745 -5.398096 -4.859749 1.5680578 -16.667599 -3.9155524 5.7725377 -12.694712 21.438566 6.466305 -9.7309 -1.4792078 5.423142 3.3628726 9.211254 -7.233474 2.265494 -3.2127304 11.838795 4.0883417 9.64829 1.9448613 -4.373351 0.8502241 -3.7848954 -5.074323 4.778275 -4.7156057 -0.3410108 -2.165023 3.4440331 -5.21011 11.380265 7.85609 1.6769043 0.056664374 -8.442079 4.3633437 2.6293976 -5.9241304 -5.2036996 -1.902698 -4.4374337 -7.799716 8.776962 13.761851 5.22142 5.000967 1.7080047 -3.8499937 10.153827 9.818954 0.69736445 3.6950066 -2.5421703 7.6339536 -0.5179615 5.327286 1.8660926 6.992246 5.6386623 -0.6544447 -2.2781553 -15.702497 -5.3729734 3.6719668 -7.0731235 -11.54711 -1.863729 -7.4571877 3.527646 -4.3727627 -2.5412416 8.416786 -0.43792075 2.4504406 -1.3720871 -1.7366828 10.670714 -3.386208 -0.4334494 -3.1428077 5.0603027 -8.267341 -6.254727 -4.227621 8.825762 -0.2243724 3.1294928 -1.6390616 -0.28439185 -1.5795131 6.8246536 4.8254075 5.2704115 3.4183054 1.0772086 8.29565 -1.7433794 -14.112496 -2.1824062 -1.0709463 -1.4678355 -2.4290369 0.24628776 2.6927526 2.0811567 -3.3965118 1.6861413 2.890069 4.4673896 -0.4657899 2.9774318 6.704454 8.945856 -1.8125739 15.366889 5.435329 7.4642816 -8.764567 0.12191008 3.602291 5.729738 -10.055461 -6.56236 -0.799969 8.882812 -9.432174 -1.8583697 -6.5199227 2.6907575 -2.827647 8.265171 -1.6814736 10.51904 -7.63336 2.4763355 -6.974827 -7.022966 4.4725857 4.5453224 2.7642827	Trisodium guanosine 5'-[beta,gamma-imido]triphosphate is an organic sodium salt that is the trisodium salt of guanosine 5'-[beta,gamma-imido]triphosphate. It contains a guanosine 5'-[beta,gamma-imido]triphosphate(4-).
71464670	-0.80453056 3.6582751 -1.0646062 -7.5773067 -2.0908153 -8.886627 0.49808154 2.7765355 -3.2500823 -0.2939586 2.9820786 -8.039302 0.09320733 -1.8195242 -2.372178 -3.4350262 -1.5026559 -2.3823602 -8.117471 4.478404 -7.429817 -5.66347 -1.8291256 -6.114766 -3.5417104 0.12176201 3.956128 4.2204337 -3.585003 -6.651786 1.2642965 -3.9379911 -0.5773704 6.786045 3.9272988 5.1027484 -0.9934346 3.9370656 -0.6698344 8.229 -2.1934845 0.66572267 -2.4472091 -1.3800955 -9.674963 -0.84366965 0.6496973 2.2515082 -1.6095474 6.2254267 5.6271863 2.7377446 0.13498938 4.180535 4.089268 -0.114704646 4.247388 1.5639273 -0.6047217 -3.5209932 -0.4741447 -5.609382 7.58948 6.286725 -6.721664 4.3854623 6.2793355 4.2232924 0.070074014 0.60367346 0.79617965 6.4260483 -7.9678664 -0.78264016 -4.218419 -1.0920483 -4.979452 -0.19220263 1.5547785 7.434031 -7.4413943 -3.106437 -3.1962628 6.0663714 5.1542377 -5.3980937 -1.3613691 4.2142124 5.8127575 0.057325006 -2.3921428 0.19464925 -1.6670952 4.8328104 -0.970132 3.4382234 0.69044876 -0.042248547 -4.5410385 1.9527864 2.6828063 0.81112 -3.2828143 -3.8382778 -0.58114916 -3.6345239 -4.419816 0.67672306 -2.4745 4.219979 -4.8678412 -5.293028 -6.4928184 1.1670688 0.07618976 -1.5463116 2.7626789 5.987417 1.5446784 5.512202 1.8488266 0.07223194 -4.175933 -0.55001664 2.3731878 -6.0916924 9.605096 9.392205 -1.6193838 0.7752228 9.898469 0.55881023 -6.724966 5.9294353 5.1672254 -2.3288317 -2.9459772 0.07324819 12.165692 -0.36206287 -2.059705 -2.6861029 -0.32009 4.7985883 8.286524 -10.610695 -2.6423368 4.452478 -4.9779034 -0.49178237 1.0792836 -2.1204104 -6.1143794 4.063605 0.099841475 -0.60601515 5.421122 3.9376733 5.894953 -3.309149 -7.844015 0.4190865 -2.4930372 -6.2028227 0.66268396 -6.4101243 10.884974 3.5623252 -3.880719 -0.39628577 -2.5993729 6.109809 2.7626297 2.0880635 -1.6955535 -3.226015 11.028811 9.021552 -9.711783 -11.804893 5.5110908 -2.499765 -4.917444 3.5121465 5.7750435 3.483417 -3.733688 1.871149 3.9732037 6.437094 7.243695 6.7357593 3.0298946 -5.2232237 -1.3001294 0.07035823 4.0708237 3.0996714 2.130415 -1.6862085 -4.9373636 -2.2931447 1.4513538 5.4766536 -1.558596 -1.5834144 5.8023586 2.2224672 5.149978 3.6188433 2.472981 -0.8884407 -0.38105088 -0.9649622 2.144546 2.8129606 -5.997573 -0.6221559 4.178795 0.84286785 -0.96062165 3.419305 -4.5590096 3.8617256 -9.092745 1.09864 -3.4628499 4.162324 -6.8255415 5.426408 1.6018811 3.7333708 -7.354253 -3.3369293 3.856582 1.8176641 4.130431 -0.3003816 -2.4841013 -0.37563336 1.7073342 2.7251484 0.47453973 -0.9165553 2.974073 -3.5405455 -1.8157891 -1.0278642 -5.1558847 0.54706144 7.2490683 3.2258627 -1.8514032 3.4532998 -3.479348 -0.15874809 6.7292886 -1.9952902 2.485119 1.1333712 1.665585 -5.4222207 -1.6258309 0.056593172 1.5948716 2.2489986 4.021313 2.8679805 5.2198462 -3.4986317 -1.2776324 -1.2789965 2.2145119 4.42159 6.3981104 -1.7503436 -0.64709115 1.2244377 -2.9649296 -2.083098 -6.731386 1.6544662 0.5227262 3.689706 6.549782 -0.3438917 0.42316493 1.5895203 3.4877765 -1.7863508 10.2442045 -1.9907057 5.565184 -6.0715485 -3.5127728 -7.735934 -0.5866933 0.2396226 4.2953176 3.1128092	Leu-Ala-Asp is a tripeptide composed of L-leucine L-alanine, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-alanine and a L-aspartic acid.
122281	2.7799077 7.8720675 -0.7746136 -1.9341514 -1.8217722 -15.328899 -3.383362 0.19946146 5.98729 5.763914 4.1082163 -7.2395754 -4.573368 12.568905 4.8453517 0.62658125 9.111578 -3.944594 -17.819439 10.621003 -7.2981005 -11.735161 -8.406052 -5.872272 -7.7250757 3.8518357 0.92222005 12.649484 0.44245654 -4.7402263 1.5049459 1.0627109 3.6925838 8.884304 13.283765 -0.12213132 -1.5712582 7.1750865 -0.8656066 -0.52087164 -11.035883 4.353961 5.1982 -1.932127 -0.56123686 -3.0260892 3.6886384 -0.4452447 -2.3910484 13.620603 6.720672 -4.543943 6.6519394 0.09144299 7.8339667 5.4849157 -5.142271 6.574391 -3.811558 0.38209552 3.0774944 -5.8879356 -2.8684165 8.655804 -5.392322 -1.8809214 2.4029558 5.687273 0.38837194 -5.2188263 -1.4363955 5.398561 -6.0567164 1.641422 2.529499 -8.4858055 -12.658738 13.137658 5.252385 6.541772 -4.8224826 -7.1411495 -2.6680484 5.162429 3.4814308 -6.811956 5.6189218 -2.4521644 12.140941 -5.482326 2.2342882 -4.800268 -4.2957234 3.4063864 -1.8352213 0.009590104 3.051923 1.6152465 -4.350702 -4.374044 4.8794384 -8.92188 -13.357394 -0.42531198 11.297021 5.268897 -5.901794 -6.711008 -2.7311783 6.1503296 -8.631972 2.3143826 6.1217923 -1.8169718 13.162015 -10.45246 0.17966786 2.787066 8.471749 9.354674 6.188206 2.8081129 -9.234211 -5.343503 10.166858 -16.855225 13.876747 8.085158 -10.260062 7.779973 1.7979121 3.2279055 -13.196506 7.469652 17.960733 6.434767 5.656737 -0.8697027 11.195083 11.88218 -7.5452285 0.26345265 2.7785363 4.886637 12.888798 -6.9185786 -7.8512015 9.130818 -9.700079 3.4133947 5.65491 -0.45268884 -10.381712 2.0120602 1.4576682 3.0430088 14.41036 5.0130754 10.458992 -7.459982 -13.946755 0.985094 -7.7264223 -2.235153 -2.6137285 -3.9445798 22.044989 6.132024 -8.261121 -4.350393 2.2499924 5.9230866 6.570441 -0.5288838 -2.0569015 -1.4987639 5.6614485 9.343665 -4.4731293 3.8836563 -3.371251 3.0023267 -12.559397 -1.0629492 5.192201 -2.9794946 -0.7645807 -5.284032 1.2387309 1.2103537 9.293295 4.1886377 4.2101607 0.21500553 -1.1344208 4.244718 6.0192223 -0.149423 1.3265064 2.3375854 4.717774 -2.71798 6.561438 10.005212 5.788464 3.0637133 0.58875877 0.25404024 2.4115448 8.101986 1.0301067 0.90617037 -6.326846 -4.531345 1.6944015 6.1606975 -1.0957713 -1.8130908 0.8079867 -3.7839935 2.7519834 -9.176062 -4.9960666 3.7338665 -2.5976307 -9.615906 -4.437102 0.6745061 2.5370457 1.9087802 2.4073613 4.1055098 5.2632666 0.9770119 -2.2101164 3.4509404 5.7665424 1.4806298 -6.089043 -7.015058 -5.6701884 -5.570496 -5.6440034 2.4984124 0.31088376 -1.6215403 2.2468762 -0.30819228 -3.2580633 -4.8809557 3.7770631 5.075152 -3.89154 5.244782 2.3019643 8.659497 4.600386 -11.763961 -1.8770285 1.4632891 -8.023 -2.2191439 -3.050568 1.1872423 -7.1950097 -5.2890434 3.605462 0.123495184 7.163015 1.3139278 -0.1356769 -1.0941144 -1.1531532 8.067023 14.584874 3.252724 0.10340409 -2.3352022 0.6638713 -1.1122679 -6.966937 -8.710326 0.31007826 2.5884721 5.0163093 -10.865397 -7.6144586 -4.1327143 12.266764 4.2339664 1.8441701 -5.3351703 16.624468 -0.4653556 -0.14594418 -13.699273 1.4373376 -6.3391285 6.150017 5.6987543	Estriol 16-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is estriol in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. It has a role as a human urinary metabolite. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, a 3-hydroxy steroid, a member of phenols and a 17beta-hydroxy steroid. It derives from an estriol. It is a conjugate acid of an estriol 16-O-(beta-D-glucuronide)(1-).
86289168	5.5189385 8.909914 2.698245 -9.701259 -1.0432026 -7.076087 -7.5665345 3.8602674 -14.0222435 9.520174 16.326782 -10.168712 5.3741245 -0.6541766 0.4869641 -6.1315966 3.4865868 9.961345 -14.694513 1.3060929 -3.456134 -2.3006046 0.99101996 -16.090382 -6.2035465 10.849086 2.3026772 15.501357 -7.338127 -8.045745 0.14460552 -9.395924 -4.3604403 6.688706 17.120441 10.130622 -3.274173 17.481092 -1.5599189 10.692932 1.0007014 -16.139784 -2.2177587 -1.9090314 -13.327059 3.0961735 -2.0621996 3.128377 -4.024627 7.123238 12.925105 8.165151 11.157722 9.61251 5.2527685 -10.107302 -0.8711834 -0.3227265 0.9671677 -5.4323845 -0.48663628 -15.116458 -1.8879918 18.35096 7.6537976 1.0961953 1.1717558 -0.9752796 6.6918583 -12.9204645 4.476835 -4.307177 -5.493225 4.270015 -2.4147422 3.9251626 -2.4378963 10.955201 4.7569184 2.486306 -7.1048994 -0.37156743 3.2027023 14.585087 3.6098492 -0.2686202 -0.49530843 1.1633927 15.611488 -11.977099 3.7624645 7.9027967 11.772374 -4.409837 -2.7102096 -2.1026642 -0.48235482 1.1522746 4.5809197 9.132595 7.408087 3.63589 -7.8667426 -0.9776499 -13.988671 9.479167 0.9730366 1.725017 7.779538 12.188924 -7.051689 5.7513485 -15.613484 -6.0369515 -0.16915832 2.1566644 -8.330597 9.278137 10.105668 14.204738 21.52112 1.8877511 0.19125924 0.68407553 11.842922 -26.962013 12.269167 19.106686 -4.016442 13.8207655 16.17302 -13.563718 -5.7848964 3.8324292 11.049278 -5.8469615 7.768475 1.0641147 17.922476 3.1484594 -6.4521685 0.98803186 4.171723 7.39788 14.238027 -22.637753 -6.530663 16.078527 -11.641432 -0.9446751 0.6584243 -2.4457703 -13.3553095 3.1214857 -6.1563463 3.8363585 2.4317203 13.749667 21.439835 -2.901323 -15.5528345 7.868872 -4.2008963 -9.105086 14.45472 2.1445072 3.2413847 16.132904 -5.2207575 10.024867 1.7234476 10.816698 -1.7321671 4.5105996 -0.73449457 1.9168422 18.082426 4.418938 -13.174931 -11.890296 1.5620304 4.5031395 -6.02706 0.33683404 11.316379 4.1104717 -5.5845146 -1.2262337 7.528844 12.824357 3.124117 17.407757 -1.4170644 -1.6356715 1.3710284 7.245392 6.430448 8.347045 9.409701 3.6472688 -4.399353 1.5820429 4.216118 1.4297305 4.834098 -10.925856 1.5883086 -5.2657666 2.8368912 -3.0964441 -7.200833 2.356996 11.313835 -15.166298 4.8706775 -5.682615 -2.6972835 -9.171834 9.969936 -6.414857 -5.879354 13.046044 -9.399838 5.6385455 -26.614447 6.5850563 -10.574157 -3.0408638 -9.28733 9.7704935 4.7877846 2.4455216 -4.343903 -7.951615 3.5962398 0.85809034 16.886505 -3.0716777 -9.941974 -4.7727413 -2.8988786 -3.984151 3.4472125 -4.0238595 0.9647124 7.4497657 -0.4901896 -0.21374354 -6.4127946 17.478167 12.612992 1.0303783 -2.426917 3.339649 5.461672 -7.298327 13.2551565 -6.6944094 -13.840752 -9.409436 6.0232673 -7.757697 -4.2395215 -6.7436175 4.8531604 1.8967189 7.043135 -8.858597 13.246942 -3.9672108 -9.57068 -4.051554 1.3832245 4.6867948 -3.5311897 19.2172 -2.1927295 0.034011453 11.988006 -8.264861 -10.357286 5.9233747 -5.986575 0.034528136 11.855813 11.307466 2.7468002 -5.373411 9.921268 11.142519 9.458954 3.7329354 7.3292217 -0.3935887 6.5251102 -4.1221075 6.2362833 0.7500894 3.401599 4.212914	(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid.
5460977	-0.48415318 0.81045485 -0.03752199 -1.5463126 -1.2314215 -2.6009853 0.18494451 0.61551046 -0.8607268 0.25714964 1.8386654 -2.4374588 -0.055306073 -0.56736076 -0.7190917 -0.4092665 -1.3214606 -0.19654292 -1.9979867 0.9685246 -2.6298723 -1.7669266 -1.1759888 -1.8040689 -0.71427625 0.49491957 0.5339458 0.8305106 -0.4265768 -1.4704186 0.29162717 -1.7443076 -0.1545633 2.0340867 1.6031765 1.5152575 -0.36541516 0.79822606 0.4878923 1.9341681 -0.97420555 -0.9844918 -0.9064443 -0.57035553 -1.7232924 0.49760002 0.72228175 0.64362144 -0.6099857 1.8894649 2.2942116 0.26440522 0.41728437 0.9907397 0.97831684 0.0440284 0.9371147 0.20682564 -0.3514509 -0.5819166 0.011961892 -1.4640802 1.1861347 2.1737273 -1.9053072 1.0597076 1.3870622 0.6277487 0.3939227 0.09486847 0.29673666 1.7226185 -1.5841981 -0.78723353 -1.0275859 -0.54387087 -1.7222599 0.30722377 -0.029739976 2.3534777 -1.1035795 -0.74319625 -0.37435138 1.8269136 0.8804554 -2.072219 -0.14522842 1.1958387 0.99544954 0.9526919 -0.49648672 -0.18021713 -0.3375713 1.0516119 -1.1117946 1.45577 -0.0039398223 0.22518645 -1.3631092 -0.4769139 0.5427606 -0.15072772 -0.98686177 -0.9033432 -0.24834955 -0.88275945 -1.2049049 -0.057553068 -0.8084167 0.44875365 -0.5389594 -1.9245656 -1.267226 0.3568659 0.44666752 -0.47651172 0.5383621 1.1072868 0.9853756 0.99323434 0.726008 0.2920376 -1.3435833 -0.471291 -0.0026078299 -1.2358575 2.6276133 2.3385124 -0.49780855 -0.63569605 1.9197483 0.4517236 -1.9661736 0.696549 0.84180313 0.19467095 -0.154246 0.07523487 3.5536847 -0.29689357 -0.7779084 -0.3154455 0.32786545 1.7022228 2.4153717 -2.5493813 -0.43669963 1.2658005 -0.66186535 0.48472455 -0.19653745 -0.026572376 -2.7734108 0.37229842 1.1923587 -0.0064132065 1.8210781 1.0742891 1.1298231 -0.28488714 -1.5453098 0.56856805 -0.14219625 -1.5973986 -0.36928117 -1.8661072 2.4551558 0.97476566 -1.6768963 0.58949846 -0.34519136 1.7348351 0.55642027 -0.14435865 -0.11776326 -0.85201234 2.9167798 1.8260001 -1.6712798 -2.8246984 1.6342254 -0.3075595 -1.6007174 0.70816463 1.2279565 0.35254326 -1.3908967 0.38350698 1.1014228 1.545297 2.0017457 2.5886533 0.63643444 -1.5538192 -1.0224183 0.13286164 0.54959387 0.799741 0.9913598 0.18916166 -1.7128034 0.834587 0.341976 1.2633677 -0.84097046 -0.10865666 1.3895757 0.07419584 1.0125512 1.1344492 0.4324553 -0.45854607 -0.5809964 0.04976906 0.85648155 0.39961767 -1.5505637 -0.2480025 1.5680761 0.047308967 -0.1955671 1.1842066 -0.9739262 0.8829929 -2.4440858 -0.011247665 -1.3489003 0.8570741 -1.88899 1.9121903 0.17668849 1.8708221 -1.6784049 -0.51536316 1.5466094 -0.36060697 0.78846824 -0.07358622 -0.31603032 0.19946918 0.10288799 1.0291659 -0.057384007 0.0524593 0.26300126 -1.5185488 -1.2719247 0.27944568 -2.1559029 0.33697337 1.920993 0.7346494 -0.3614746 1.1190594 -0.2833162 -0.04237957 0.9758827 -1.7648281 1.1396828 0.7509959 0.21596918 -0.76723325 -0.04934722 -0.33150744 0.22822088 0.8079252 1.8947859 -0.046368614 2.039308 -0.64781517 -0.44450736 -0.14626378 0.42231306 1.2854522 2.1574683 -0.50187653 0.2817269 -0.016030535 -1.2506 -1.1876824 -1.4332902 0.20230058 -0.6223466 0.4979031 2.1782718 -0.37127638 -0.6529331 0.48430967 1.3176298 0.14688897 3.037824 -0.6126126 1.4235061 -2.2786596 -1.1772107 -2.2920525 -0.9610477 -0.34794152 1.7340565 0.7107098	D-alaninium is an alaninium that is the conjugate acid of D-alanine. It has a role as a human metabolite. It is a conjugate acid of a D-alanine. It is an enantiomer of a L-alaninium.
10476244	6.853544 6.909203 -1.9882872 -1.4386227 -4.248259 -4.164386 -6.456696 -0.09992845 2.6521313 10.20157 10.362518 -9.372012 -3.3111324 15.2201185 4.2972608 -0.25891778 15.850556 -2.5238042 -11.829371 5.1722627 -3.2040148 -14.07302 -8.996038 1.5165582 -9.889614 4.057727 -0.22867754 15.395091 0.23435709 -7.6084003 2.542641 2.0482154 -1.0257766 7.7028036 12.721459 -0.57195127 -0.6126352 4.040739 -4.6278973 -1.6491956 -7.2576284 3.8987966 14.6243305 -4.3474326 -3.043592 -2.6262946 1.545271 -1.215369 -1.675439 5.985286 6.806312 -7.2956514 6.7931156 0.034203514 3.381353 9.642426 -2.8552492 7.4853773 -1.8603905 -0.76561147 9.220241 -8.062999 -4.887225 14.411431 -4.4891305 -4.6347876 3.3917596 7.224791 1.9168336 -5.7327633 -6.758055 0.5862967 -8.8033 -0.31402048 5.900471 -4.873793 -1.5987744 13.941442 4.617798 5.3605895 -3.1363456 -1.8863524 -0.13081348 8.943883 1.9102364 -5.59188 4.68771 -7.1367126 13.520249 -4.7669773 5.2436447 -1.7703404 -4.3094454 2.3551505 -2.1832304 6.1126304 1.0111295 5.4046826 -5.565108 -4.630776 0.88502955 -12.320911 -8.833569 1.8739855 9.262589 7.6013994 -6.619263 -9.807204 -4.1891174 8.816681 -10.467506 6.41475 4.487279 -2.531132 9.806209 -7.363621 -1.0487098 -2.7803464 7.697254 9.697225 4.319065 4.2529087 -5.7232513 -3.2678273 10.7950945 -13.4121685 11.639019 2.7154903 -4.82581 8.935233 1.1907634 2.9636114 -9.705006 2.968255 11.204993 5.559986 4.869026 2.8644063 8.811027 10.078028 -5.934642 0.30771658 1.7770033 5.358725 3.2958758 -4.8693995 -8.74126 6.198187 -5.8773394 -1.426858 -3.4528508 -2.307952 -10.18507 3.1524994 5.1934276 -2.957596 7.495566 5.0405145 7.9737396 -6.147123 -5.9691286 3.5948524 -6.446263 -3.7378929 -11.642105 1.5714849 12.924191 4.1818204 -8.824612 -6.8015614 1.6819057 7.169834 1.3424617 1.2338012 -3.8515327 -3.5952184 -2.6307411 7.748961 -1.6151114 5.11939 -5.5367627 4.6233306 -10.123086 -0.76991177 4.4872756 -1.0865926 -5.8469806 0.3773463 2.5137174 1.3948923 7.818351 4.8441334 3.693949 -6.235048 4.451086 1.9968765 7.5000906 -2.4045334 1.4721025 5.2551575 4.495083 1.4100199 4.50797 10.186398 4.0897646 4.6377974 5.8515863 -1.9128499 4.184991 6.47198 1.8165634 0.19786005 -6.583473 -8.4252615 2.2746859 2.6644714 0.5870244 -2.9254158 0.30324227 0.9491543 6.031855 -9.677159 -4.9692693 -0.76279444 0.29549244 -11.938945 -3.6873994 1.2780492 2.7613063 6.1657047 0.19877997 0.9048105 5.685683 -2.5464344 1.1792152 3.1851587 5.5615635 -0.6237665 -3.0639782 -12.290894 -7.8511724 -1.2336049 -8.596401 2.8929148 -6.2167587 -3.0098088 -1.0241582 5.6461525 -5.1351633 -7.5696473 2.9072907 2.5842953 -4.2785997 1.5142353 1.722741 10.426788 6.097622 -6.2045965 1.1076368 -0.3724177 -10.173945 1.7166098 -6.616372 1.0154437 -5.605191 -5.1480217 3.6267478 -1.5141759 6.1415033 -0.7920197 1.0560225 -2.3324735 -3.2429793 10.11126 9.068819 0.7605423 -1.5124648 1.990595 -1.8453571 -6.3472586 -12.317756 -4.683491 0.84117526 1.8873234 0.5667525 -7.5882044 -13.8679495 -0.4375553 11.792843 4.9583125 3.0466213 -2.6290581 15.77751 6.0148044 -5.25743 -15.085534 4.1654396 -4.0509143 1.3703021 8.24904	16-O-deacetyl-16-epi-scalarolbutenolide is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus that exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a secondary alcohol, an organic heteropentacyclic compound and a scalarane sesterterpenoid.
54671997	-1.2210286 2.32768 -4.0352955 0.57262766 -2.8427126 -3.707381 -1.2333297 -0.5912088 0.7132538 1.4279312 -0.2529101 -6.1500626 -1.6385115 4.013828 -2.2109866 0.4479214 2.0508935 0.12698427 -5.84158 2.4149895 -4.0049767 -2.3515205 -3.7212687 -2.301266 -3.1248832 0.8318276 0.85656095 6.125869 -1.9489558 -2.659454 0.70993435 -1.6332533 0.12561333 4.264609 5.4577875 0.74550796 -2.1003547 -1.1822679 -3.2548158 0.75416636 -0.10719624 1.0666875 0.19208817 0.07795985 -4.1032076 -2.5402272 1.6908929 2.0674357 1.4609118 2.6108303 2.3445609 -0.8391902 1.7144003 1.4430634 -0.44574112 -0.20169032 0.69947577 0.15149722 -1.531539 -1.8861334 0.2760812 -1.7323527 0.7446281 4.596918 -2.8043604 -0.6617872 3.832352 4.249842 0.0901935 -0.8242917 -1.6276746 3.1335905 -3.3883152 -2.4417737 1.6149566 -3.8693886 -3.8051288 5.753274 3.6922066 4.3493414 -0.73983145 -2.4430933 0.10804241 5.4363313 1.035414 -1.8929871 3.6941628 -0.7460634 7.0124454 -5.048652 -0.74442554 -1.5793319 -0.28084522 1.2145506 -3.1287003 4.584983 -0.07481154 1.1755626 -1.3631686 -0.37992632 -0.76845676 -2.4712691 -5.4720182 0.87264425 5.881546 0.03229414 -1.2087984 -1.5307491 -3.0598123 5.887687 -2.4838943 -2.7302015 -2.2893367 -1.0595192 4.4270563 -2.502679 1.6061202 1.5151387 3.7246747 4.2183003 0.36081558 0.091149405 -4.7213454 -0.4920798 3.4151447 -5.537504 7.774352 3.3249898 -0.6989588 4.4149985 5.397696 -2.0965047 -5.460049 3.4240668 6.8141513 -0.32328522 3.8727431 2.2246413 4.152493 4.8307333 -1.7148507 -1.9730734 -0.69588786 3.6260583 5.2471223 -1.1587908 -2.7485778 5.1685605 -2.9034512 -1.3163055 0.8678512 -0.24421585 -8.306907 1.3206817 1.0538758 -2.664264 5.5988894 1.8991293 3.574247 -4.012192 -4.455096 1.3175905 -7.6484613 -2.0173562 -1.3528646 -4.0186853 7.882515 3.4247792 -2.9189162 -4.0280704 -2.2995672 3.4236827 4.2332563 -1.1402347 -1.5757952 -3.092147 1.119309 6.7397103 -2.8285437 1.1769296 -0.5738292 1.0606613 -2.2841744 -1.8414811 3.2502062 -2.9121447 1.369089 2.521781 2.6705341 1.3982136 3.9761603 3.5338168 2.542092 -2.1859736 -0.902109 2.475644 1.4325503 1.4809682 0.59227955 1.7575574 1.6082927 -3.159078 2.0447104 4.38589 1.8260041 2.9461098 1.9528563 -3.192865 0.29764807 1.2849172 3.7649672 -0.6971462 0.2870108 0.33569 1.5266184 2.6817307 1.069586 -0.8501975 -2.672604 -0.6672077 2.6430674 -6.193191 -1.744398 -0.297518 -4.854184 -3.3798342 -0.74506855 -2.078358 -3.2043028 0.80010337 0.41211993 0.7549802 1.0693196 0.41434658 0.61073154 -0.54076546 2.704523 0.4294032 0.6316341 -1.9113051 -2.389372 -3.515824 -1.5952152 0.48531547 0.430807 -1.0373094 0.4131487 0.60329485 -1.2928634 -1.1506386 6.005774 2.3987243 -2.1195033 2.2198372 -2.148693 3.006161 2.9161909 -3.9300337 -1.0371403 0.6247654 -1.9821885 -2.2700908 -4.777352 0.46771055 -3.2536523 0.14319137 0.9033238 0.54911625 3.2581973 1.9399397 0.5791057 -3.7195437 -2.894985 2.7240474 4.5997515 -1.250731 1.4301188 -0.61048067 -1.6896794 -4.613604 -6.6376915 -1.5896926 -2.5070062 1.9767382 3.601984 -3.5815063 -3.95363 0.8218195 5.4825563 1.3475966 0.59808606 -2.5845857 7.752645 -2.5985253 -0.6773083 -5.8772316 1.3644588 -1.6024506 -0.36075425 3.059717	Cordysinin A is a pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione substituted by a hydroxy group at position 6 and a 2-methylpropyl group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a pyrrolopyrazine and a dipeptide.
129626653	2.6102421 4.262108 2.7547162 -4.712727 0.0700908 -5.5838203 -2.041339 4.408461 -2.8665445 4.9626985 4.48059 -6.536687 -0.48927277 -0.9167587 -0.5345856 -5.1624074 0.4643946 3.4254992 -9.313109 1.2112064 -4.215355 -4.8642116 -3.7797322 -10.040218 -3.5923884 7.579703 1.6207315 8.835908 -3.339308 -5.881706 -0.17722714 -5.0574455 -0.4146375 5.338146 8.985002 3.3623765 -3.9831865 11.310969 -1.7440188 5.1908474 -2.8615859 -5.950752 0.733392 -0.5733122 -7.838646 1.5593908 -1.485749 2.9118288 -1.26776 6.451945 5.8410735 1.9832647 6.2915215 4.887389 4.8341746 -4.8678308 0.48857945 -0.57976 -0.17369449 -2.4867887 0.040280163 -7.7134767 -0.34042415 8.728567 3.0618877 -0.8838645 1.0940661 -0.0085789785 3.5607693 -5.546385 1.1910939 -0.19359656 -4.3348603 3.1743615 -1.6277546 -0.4802856 -2.960158 6.3983665 0.41678455 0.7866199 -4.9584894 -3.0309043 0.003978111 4.790966 2.0597005 0.21859011 2.548779 2.864838 7.5991573 -5.5778804 1.1579369 5.475965 5.098065 -1.4601392 -1.3292388 -1.7417568 1.560046 0.4583719 2.6719928 3.5292377 4.251481 2.1532404 -6.2424803 -0.8129264 -5.6000066 4.7045765 1.4390103 0.3408486 4.2340984 6.8289423 -4.214247 4.2804127 -6.6189704 -2.4974475 2.8748944 -1.441118 -1.8069456 2.488515 5.530266 9.065979 10.895297 2.4639049 -5.022508 -0.67819613 4.1718745 -14.416523 7.8747497 9.10479 -2.1145003 6.370826 8.7669 -5.98817 -4.523916 4.449509 8.278037 -1.0153923 5.015701 1.6488277 12.308659 2.5254045 -5.1840844 0.642723 1.6946388 6.0027475 10.395908 -11.320563 -4.3914537 10.380019 -7.546223 1.2015727 2.9775574 0.048842665 -7.789758 0.9928904 -3.5701752 3.766859 6.1577706 8.418619 13.328688 -1.7825792 -11.620639 2.4490721 -4.4795885 -6.334138 6.5182095 -0.8326583 6.987973 8.455274 -4.7246985 5.80411 2.7301517 6.1619587 0.6819253 0.48785374 -2.274921 -0.35994387 10.546236 5.2548347 -6.7929873 -7.880109 0.27671534 1.7995062 -5.008255 0.8294647 5.2377234 2.2616496 -1.1349952 -0.7512564 4.1160617 6.1696553 3.1173172 10.099115 -2.097271 1.363494 -1.3555378 4.2516694 1.6516278 4.991339 4.245247 1.5456609 -5.1985497 -0.89992535 3.7308912 5.3642383 2.6967013 -6.386054 0.2605385 -1.0508 -0.0051322505 0.7034675 -2.456612 -0.40837705 2.6374311 -8.777283 0.9099982 -1.5943443 -4.486697 -3.0142512 6.3450456 -3.7595103 -2.3929174 4.284014 -4.7105293 5.4841785 -13.791269 0.13792369 -5.5304885 0.1745556 -4.137756 5.0732107 0.7467678 0.9822444 -3.1712556 -2.8929636 0.48943025 0.20545402 10.994318 -1.0292958 -5.2504044 -1.7200189 -0.6033814 -3.231988 0.21226917 -2.443976 3.536318 2.880086 1.4822319 -1.6105865 -3.4726706 5.969183 7.2874513 0.573102 -2.164486 2.8829887 2.8653963 -0.9621762 6.5363398 -7.6955833 -7.625843 -4.8093615 0.80886185 -6.374966 -0.10040507 -2.3463855 3.2355442 0.118992835 3.0605638 -4.157337 7.470674 -2.8778803 -5.330615 -0.9414529 3.1401565 2.2327526 3.134737 10.770636 -0.867059 -3.840613 4.4286656 -3.3792145 -4.593093 0.20125802 -2.1949093 -2.839232 7.5533805 1.0044822 -0.49167696 -2.2222068 7.9610634 5.20206 6.725071 1.282328 6.5528736 0.021358227 3.5776017 -6.062592 3.8796105 -0.033308312 4.2585998 4.85082	9,10-epoxy-18-hydroxy-(12Z)-octadecenoate is an octadecanoid anion that is the conjugate base of 9,10-epoxy-18-hydroxy-(12Z)-octadecenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and an octadecanoid anion. It derives from a 9(10)-EpOME(1-). It is a conjugate base of a 9,10-epoxy-18-hydroxy-(12Z)-octadecenoic acid.
6549	0.6105014 -0.40493286 0.23181437 -2.1519024 -4.67971 0.28937703 -0.8337025 2.060496 -1.1183163 5.710189 2.4546266 0.026851341 2.862761 3.5051436 1.2849454 -1.1933264 6.44506 -0.9945365 -5.1314845 -1.6741959 -0.71931124 -1.8807262 -1.091948 -4.8506966 -3.7072098 -2.1473393 1.8827287 7.574963 -2.030355 -1.1479578 -0.7663406 0.5579341 0.8859769 2.384887 4.398713 1.8660395 1.898909 2.293704 -0.465312 0.38474733 2.0421853 -1.7453866 0.77359235 -2.7974021 -1.8640549 -0.056230545 0.9430877 -0.3392614 -0.09239316 2.404551 2.79618 -1.3611907 4.2346206 2.2923543 2.0144086 2.432481 -1.1538424 0.16499195 -0.09931557 -2.9193323 2.695792 -2.567551 0.6221917 6.270312 -0.37526125 0.54055494 1.7446804 -1.7001396 3.6465049 -0.5176233 1.7831197 2.1014392 -4.6259737 2.4877894 -0.3504918 1.1914773 -3.1138685 2.0280924 2.5875814 -1.2685311 -2.5979757 1.4351847 0.691412 2.8912506 1.4724691 -0.8235375 0.92814726 -0.7470403 2.9340467 -0.3291141 -1.2450619 0.9051992 3.1889863 1.2370782 -0.11701526 0.03596653 1.8341147 0.58511674 1.9669019 0.6379098 2.6597054 0.08705172 -1.2607989 -0.559202 -2.4559398 2.0714717 -1.2977432 1.5982124 2.8811567 2.804504 -1.9088609 -0.59474707 -5.052506 -3.0118442 -2.800315 -1.5067683 -2.349982 1.0979108 2.3988063 4.026951 1.7067248 0.7750148 3.4109747 0.3049468 -0.3736594 -5.2349086 2.1853697 2.3276699 -1.6070572 4.0767703 1.4442675 -2.7516112 -4.933438 1.9565477 2.9031432 -0.6873476 -0.6959859 2.4847732 6.570731 2.419006 -4.677223 -0.84174746 0.5136954 3.7234745 3.1771548 -8.770144 -1.9883265 2.0190406 -6.2997413 1.4545846 -2.78573 -1.9733264 -6.2307143 5.149465 2.1145246 -0.5896474 -0.4582628 5.250841 6.026483 -1.7740669 -3.002109 2.7083325 -1.258787 -4.0859456 -1.4349914 1.6878569 1.2329302 5.0018907 -2.0795248 0.14140764 1.6568098 5.14561 -1.0288328 0.5362133 -0.78360415 -2.413842 5.4178257 3.7414253 -1.7562797 -0.24938312 1.8043938 -1.1149119 -1.9025359 0.13506654 3.2145715 -0.28285405 -3.778895 -0.05904545 0.38774556 0.18135545 1.9686042 3.9103837 1.2846308 -1.5186317 2.7678976 3.2229893 3.0357976 -1.4857174 1.9235581 2.8853905 -0.25435337 0.067879744 2.1953723 1.18314 -2.4780385 -1.376311 0.15953182 -3.3663669 1.4511765 -0.66838497 -0.53460866 2.5155833 -0.07539303 -2.8811345 1.7589625 0.57544553 0.89769125 -0.4878668 3.4646401 0.8012679 0.78251487 3.1250336 -1.8011714 2.076601 -5.8926744 1.1233002 -2.1488395 1.4340303 0.5920702 1.3109236 0.51784617 1.0305195 1.1865358 -2.4473107 1.1532999 0.18396659 1.8333247 -2.0157473 -2.3617926 -4.1799126 0.12663448 2.0127454 1.7997539 -2.8934503 -0.50215256 2.954122 -0.360466 -0.64094585 -2.5788805 2.151692 0.9510405 2.9034503 1.5635111 1.6456805 0.25967833 -1.4657254 1.9354483 -2.9271362 -0.9386578 0.012632966 -1.2172067 -0.51068306 -2.9243987 -2.828332 -1.5265721 1.9845012 3.0234606 0.9790165 2.4394436 0.13873906 -2.2880697 -2.0005944 0.7745139 2.6791894 0.6449693 0.086690694 -1.4925714 3.4524899 1.2968669 -1.4487327 -7.3565364 2.5405447 -5.3308134 -0.8768878 1.3197303 -1.3370279 -2.3328338 -1.877917 4.3680916 4.0807376 3.5961604 1.629822 4.4598236 0.18726294 -1.1816113 -3.2973554 0.9280771 3.8984632 1.1851736 1.0226207	Linalool is a monoterpenoid that is octa-1,6-diene substituted by methyl groups at positions 3 and 7 and a hydroxy group at position 3. It has been isolated from plants like Ocimum canum. It has a role as a plant metabolite, a volatile oil component, an antimicrobial agent and a fragrance. It is a tertiary alcohol and a monoterpenoid.
36584	0.4864246 2.6925893 -1.2782339 -3.726328 -0.3764309 1.4658328 -4.406649 2.122941 -1.5982387 4.45565 7.8019786 -3.8535798 1.7326617 7.9678674 2.5910025 -4.192847 4.490696 -0.2920857 -8.822512 2.26367 -3.022231 -2.6211946 -0.3055521 -4.377244 -5.789879 -1.0843375 1.5726947 6.553263 -2.2317839 -1.9429545 2.8981788 1.6681635 1.3908942 8.768838 4.070527 5.1336102 2.460679 1.4870416 1.8645675 -2.3743567 1.4001576 1.5873901 -3.399478 -3.3750658 -1.4310358 -2.6440856 5.9076505 -3.0917554 1.5899876 5.690012 3.7130408 0.31522405 4.7226768 2.8780785 3.1748314 2.9244637 0.6213231 -0.9177497 -3.0314312 -2.3020215 2.6052456 -2.952524 2.6937933 4.702484 -0.2955891 -3.8775072 2.2302735 1.4255292 -0.30991298 2.512517 -0.7368281 -0.12906983 -7.7682505 1.8918662 -1.2110667 3.506604 -4.6484776 2.9803407 4.1553297 2.9275203 -2.954032 -0.7688427 1.6932139 3.3115275 -0.076193556 -0.58790684 -0.9479072 -0.46589193 5.894865 -2.7485955 -3.7791991 -2.6275818 2.0883987 1.9792922 1.9515674 2.8197937 1.9850869 2.7190015 2.819 3.138127 0.22736973 -1.8567866 -1.4114467 -0.06640245 -0.22602469 0.24226835 -1.8273491 0.32259506 0.91864294 5.874309 -6.8063145 -3.5373042 -7.01423 -4.5662723 2.2810442 -1.8463562 1.431511 3.4548948 1.1163201 4.898049 3.6627698 -1.6433842 -2.0191565 -0.9988581 4.90322 -4.559499 10.068313 2.2397964 -2.6610157 7.096898 3.5255284 -1.4167621 -7.2066813 3.4158037 3.9572358 -0.030095644 -1.56873 1.4336963 6.287296 4.813663 -5.3228273 -4.9501944 -2.421933 4.2342496 3.0695486 -6.6643066 -4.5746574 4.3843813 -8.452182 1.3031522 2.6615658 -1.2018993 -8.293303 4.1917543 -1.6467118 -1.1652186 1.0394585 2.2708726 3.5604832 -5.4544716 -1.258949 -0.9203051 -6.886425 -2.6851473 2.8199897 -1.0794021 4.6861224 6.3243995 -1.8551948 -1.5941365 2.6934369 0.20161343 2.6572356 -0.8397967 1.4632307 -2.5073895 4.216316 4.0067806 -1.6235367 -0.067865714 2.7268527 -1.8526354 1.7594875 1.3846202 3.0316129 -0.95329857 -1.1970404 2.5859904 0.47708315 -0.02799661 2.99261 -0.98280156 -1.5934072 -2.4530983 2.6064708 0.5099322 -3.1339614 -4.4158163 2.9203975 -0.28596592 2.5797257 -3.0571258 1.7232549 3.1219525 -3.6629736 2.612566 -2.3908732 0.12886801 5.363083 0.38385898 -0.55764973 4.692776 3.1284652 4.2794065 1.8939306 5.6897373 0.14465305 4.1837254 -1.0942843 2.09941 2.440409 -8.440292 -3.7787728 0.38926062 -6.2483687 -0.51965046 4.165862 -4.2572203 2.9520476 -0.6182529 -2.5216403 3.988022 -0.43185338 -4.3993936 0.8033706 3.4793112 2.2096565 -0.302732 3.5987902 -0.7146951 2.01231 -0.737869 1.5404465 -3.8365777 0.3293766 2.975361 3.413468 -0.43288192 -0.30037302 1.3940667 1.1387606 3.4240053 7.0743084 1.3851062 -3.696066 -0.6936679 1.6131781 -2.836736 1.0907346 -1.9558045 -0.715135 0.7495435 -6.1080713 1.8895905 -1.3983794 1.4344941 -0.7034534 2.393744 3.7345104 2.7560055 0.48089617 -1.371479 3.2030003 2.2679183 6.6468253 -5.919037 2.1717284 1.4567511 2.9984186 0.6609733 -4.2672925 -2.2661889 -2.1454978 3.7611618 4.658928 -0.09248237 0.7237757 -1.5610323 2.6882927 -2.2187645 2.918824 0.20235915 5.2568836 -4.4393263 -0.5697325 -5.2268877 -0.52567184 5.782826 -2.193443 0.18443242	Terbumeton is a diamino-1,3,5-triazine that is N-tert-butyl-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a methoxy-1,3,5-triazine and a diamino-1,3,5-triazine.
586	-0.9789954 1.1696451 -2.4868736 -1.1326805 0.4021933 -2.9922638 -1.553256 1.9177674 -3.602055 3.4971511 1.694553 -3.9589078 -0.297781 -1.8531069 1.0953395 -2.5208976 0.5477806 -1.3133403 -5.2257924 1.9229314 -1.3364234 -1.4186324 -1.2948288 -2.7915037 0.48697764 2.2647557 0.39867383 1.8650569 -0.13869223 -5.428895 -0.19930868 0.16023988 -1.1320206 3.685923 2.1884968 1.0455203 -1.888371 4.1039705 1.1178694 1.9457597 -2.7059178 0.502096 -1.402789 -1.3544923 -2.535059 1.3493688 -0.14267655 -1.2813932 -1.1039034 2.030979 1.4455744 -0.73628926 1.3960791 1.3897823 1.3706391 0.31517178 0.7888499 -1.1773877 -1.0365382 -1.7952282 0.24641453 -0.711009 2.2142847 1.9810512 -3.0599186 1.1897147 1.6118064 0.27208412 -0.6894879 0.2353642 1.5970213 1.5636708 -4.223275 0.554963 -1.7355341 -1.1519977 -0.5576358 -0.6915343 2.0464745 2.8145976 -1.4739685 -1.7345333 -3.0520906 2.3369317 2.5619545 -1.0219215 0.3232741 2.644425 0.61193204 0.2705528 -0.721593 0.88702583 -0.70617235 1.2216647 -0.5834303 0.06545848 -0.91158855 -2.4567025 1.206948 -0.1616117 0.87895566 -1.3051476 -1.377391 -0.5124659 -0.47391462 -0.09367821 -0.12193205 -0.21843737 -0.8796899 1.9905509 -2.371619 0.28231126 -3.3612907 -0.96919227 1.5674807 -0.6353963 2.1985047 3.2714918 -1.9773674 2.9345012 1.772843 -0.9905092 -0.2438938 0.44280782 -0.24484599 -3.2643414 3.581319 3.1648607 -0.31907856 1.9342355 4.6436586 -1.2685634 -3.2402234 3.3972237 2.0449126 -0.17564209 -0.65328276 0.08367048 4.7513103 0.49931943 -2.1172667 -1.0344586 0.20482208 0.78253543 2.5009167 -3.0654655 -0.86409557 2.2196646 -2.433212 0.75299436 1.2857363 -0.80167633 -1.6380742 0.61357665 -0.54899305 -0.81847954 3.086829 0.7926223 2.7623925 -1.5150443 -3.4274216 -0.90405035 -1.5834174 -1.1025426 1.4259266 -2.2744553 4.4951816 3.6126077 -1.2411638 1.357486 0.07841126 0.52946115 2.2605731 1.7835248 1.0787697 -1.0289141 3.6542034 2.3836198 -3.7134755 -2.3649747 2.4052567 -1.4599004 -2.6186566 0.20087835 2.0800977 0.6105376 -2.5981576 1.2327672 0.0062170923 0.89423907 4.174226 2.017855 0.37335747 0.5806079 -1.3587505 0.30494693 2.480617 1.5426797 1.3064706 0.65955603 -0.9484699 -1.706557 -0.1958963 1.2446104 -0.091659114 -1.2993938 1.9183462 1.3784474 -0.17090788 1.5662235 -0.42431736 2.8943782 2.0613325 -0.9542657 4.036188 0.462159 -1.7546927 0.7776345 0.83697826 0.24910861 -0.6231504 -0.29486096 -1.9869962 1.8384951 -2.9894454 0.5368579 -0.5212308 0.43748206 -1.5560006 0.67611325 0.9460313 1.223446 -3.6234076 -0.54417664 0.6334278 2.645112 1.0708119 -0.48826545 -1.1624831 -0.7635285 1.562244 1.3901879 -1.3502704 0.8474244 -1.4491093 -2.0390809 1.0183251 0.48574662 -1.6274176 0.55879366 4.0353312 -0.735743 -0.10864115 2.781233 -0.013507739 0.97676843 2.213793 -2.2577076 0.74796104 -1.7726623 1.3587327 -2.4037802 0.36193737 -0.40194044 0.5793711 1.707989 2.1846135 0.7510451 1.839624 0.46866813 -2.8275692 0.41130725 2.603492 1.7793236 2.1227899 -0.5907472 -1.6593719 -0.263214 -1.0053599 -1.4337909 -1.8145931 -0.8107492 1.1266773 -1.1924697 0.5880065 -0.98781896 1.896234 -0.40343717 1.0017964 -0.5078482 2.836706 -2.3779972 1.2439148 -1.1734205 -0.44970757 -3.899773 1.2801678 2.0714605 4.4412546 1.8416007	Creatine is a glycine derivative having methyl and amidino groups attached to the nitrogen. It has a role as a neuroprotective agent, a nutraceutical, a human metabolite and a mouse metabolite. It is a member of guanidines and a glycine derivative. It is a conjugate acid of a creatinate. It is a tautomer of a creatine zwitterion.
71296232	4.8201127 15.4864855 5.5290017 -11.9218645 3.0780165 -19.930079 -3.8536706 9.697722 -2.3104553 8.150495 10.736373 -15.43968 -1.2145778 -0.24333969 -0.8278656 -6.6533804 3.278756 7.6545053 -28.594202 5.2433257 -11.8402605 -12.384361 -3.325692 -23.01083 -10.772058 13.508605 1.8019847 18.579195 -9.424004 -12.347882 1.9596163 -8.349098 -1.2079309 14.457881 22.778948 9.532578 -8.631146 27.437363 -2.0311456 11.431699 -10.212198 -13.035803 -4.216554 -7.1406016 -20.863152 0.9432243 -3.735952 9.165193 -2.896496 19.758272 18.258783 5.9262996 14.888393 9.595703 16.804785 -12.956739 0.08302343 1.7224255 -3.0041425 -7.4385543 -0.13387373 -22.569492 3.3244944 25.796207 5.990492 2.0048957 1.3540188 -0.54760575 8.125505 -7.3506474 0.7554672 0.682897 -14.942962 12.981996 -3.126076 -0.55133706 -11.820308 17.141106 3.4580598 4.7804084 -14.559642 -7.1954246 -1.6700207 13.384248 4.515837 -0.6854533 11.789264 7.5401397 24.947838 -13.92635 4.3386836 8.567035 11.203715 -1.0897443 -0.7068653 -3.2831821 10.730162 -0.20936388 11.76044 9.811158 14.841444 8.503233 -15.811047 -2.151846 -11.782196 9.028929 3.6011426 2.2117276 7.531798 18.293686 -12.227929 10.178963 -13.197167 -3.3956585 8.49222 -3.6906838 -6.4185405 9.194548 16.266964 18.336182 25.299189 6.0691767 -17.541668 -2.9439702 10.0824175 -35.275124 21.406942 24.5648 -4.286432 18.212202 19.954165 -9.102545 -12.86509 14.430761 25.21892 -2.841229 11.397751 3.41348 30.370749 8.218039 -14.200127 1.8751787 1.4175774 8.957091 29.82444 -29.722076 -11.766073 26.862503 -21.524828 3.752348 11.4791 2.3302388 -19.014297 5.888046 -9.026003 9.783607 20.406101 23.756872 35.769314 -5.987486 -26.93903 5.828328 -15.224107 -12.531981 15.458036 -0.7563769 25.043497 19.448635 -15.048848 12.160213 13.401934 21.499195 1.2517902 1.7541358 -5.1569157 -0.56508523 29.664192 13.466343 -20.60282 -19.777264 -2.8896813 2.9515724 -13.061707 2.455201 13.426523 5.7234883 -0.2641669 -2.690525 9.726871 13.2023735 7.128857 26.898582 -1.0787537 0.10397078 -0.3216066 6.1764855 5.217723 12.686711 7.208958 3.5045455 -12.438278 -2.1466768 9.848169 12.053705 6.8518906 -10.652666 0.8791209 1.1068588 2.6151605 7.752879 -6.4884915 -1.3483068 5.517454 -16.218548 -1.945972 1.5760064 -12.17259 -2.3634038 21.1115 -8.816461 -8.126249 8.69261 -10.36289 13.600574 -32.874504 -1.4633383 -13.830521 1.9777222 -8.275349 12.127729 4.033165 6.2507334 -8.951436 -7.93119 0.33577886 1.8762531 27.555023 -1.2430483 -13.715228 -2.3217373 -4.043695 -5.007327 4.702745 -5.3278384 10.374434 6.032378 2.793021 -7.0300174 -6.5801477 12.587 12.386969 -0.96517974 -5.217431 5.2507596 7.522574 0.099540174 10.3336115 -20.964115 -14.273949 -3.9800162 0.18908498 -12.0224495 0.22471616 -7.8873353 12.778816 -1.7055283 4.8968 -9.265904 16.606699 -7.313577 -9.098425 -4.769656 3.9622083 2.4797707 9.704759 28.917797 -8.603376 -13.811512 16.134668 -4.257899 -6.177851 -3.8933508 -6.887284 -4.696534 19.374178 3.6346714 1.7577193 -8.456725 14.994398 10.535505 15.3961735 0.20760658 19.273724 -2.1827908 8.804428 -18.226597 7.364744 -2.0817957 11.104999 10.91107	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as 9Z-octadecenoyl (oleoyl). It is a conjugate acid of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-).
4323763	-1.486259 2.476983 -1.9032737 -2.4152014 0.26261237 -3.5707045 -4.475952 -0.16397256 -0.25046545 -1.8766289 4.9126496 -3.494212 -0.8206682 3.7546246 1.3034848 0.15771754 1.2273439 -0.46299517 -7.357658 4.0952177 -3.239713 -3.697778 0.93212724 -3.7826807 0.016574845 -0.66080475 -0.7608869 4.25541 0.50381625 -2.460496 -0.77559924 -3.6461108 4.276781 4.202195 0.46978608 4.77642 1.378421 1.1609957 1.3023984 0.49377963 -2.552209 0.24572243 0.47255337 -4.313326 0.29371417 -2.2567196 4.2377906 -5.0971556 -0.50625384 2.05597 4.3446546 0.009072065 4.6637993 3.3482418 1.7337689 2.5529132 -2.863392 -2.5175412 -4.2111244 -0.78577757 0.056570664 0.36526337 -0.8307446 2.772703 -1.3050945 0.8158603 1.7096742 2.3209739 -0.9174536 2.7701223 1.7015891 2.6960535 -0.87571275 -1.7252545 -2.4532309 -1.1572304 -2.4604757 3.310565 5.2831793 4.968992 0.13456018 -3.813683 -0.7675674 -1.1713146 0.38873732 -1.3215201 -2.159119 0.6974324 4.900214 0.53460366 -1.6942784 -2.0314884 0.50743574 2.534515 0.0806567 2.9434803 -0.25648302 1.4704678 -3.5080206 -0.23876333 2.5222495 -3.4647124 -4.5491643 -2.481235 0.33093175 0.78414464 -0.4290349 -2.800606 0.6397939 1.0073605 -1.182167 -3.3607318 -3.0038981 -1.7336484 3.052488 -1.5818578 2.682633 1.1498007 -0.5375033 1.5314078 2.7688363 -3.6800041 -2.5915017 -1.1153234 2.751843 -2.629226 3.7267566 1.6023208 -1.0452253 0.5883216 2.4539533 -0.22387213 -6.491275 4.60198 4.6274786 3.0233011 0.23737626 -1.3678224 3.3830488 2.370123 0.043308645 -1.0011033 -1.8897071 0.30746168 4.5210233 -6.008199 -1.3378366 2.4876778 -2.9185724 -0.022728384 2.9667966 -1.1132326 -5.518425 0.32803828 0.69474113 0.2965293 5.0359454 -1.061318 -1.3030225 -3.4264274 -2.0976975 -0.24076097 -2.605575 -1.466685 3.0294669 -4.601574 7.7469664 3.8260534 -4.039063 -0.7278921 -0.10111953 0.72592497 4.6010003 -1.2410232 1.9546543 -2.4453952 2.306906 -0.6048649 -1.4917607 -0.5416799 3.5413735 1.0246996 -3.0338752 -1.7751167 2.4104156 -1.078537 -5.3621264 2.8029222 -0.4848258 0.49856994 4.795511 0.9265511 0.08832851 -0.7489716 -3.9025047 -1.7504349 1.9441044 -3.0134401 -1.0860499 -1.8396083 0.6765068 -4.7210174 2.1281593 2.129472 0.26086643 0.08523575 -0.63374716 -0.46607542 3.130322 1.0018723 -3.7730265 3.3302379 2.0146182 0.5808736 3.412837 0.24488083 -2.6018128 0.023415089 -1.2299296 0.2424242 3.6180592 -4.6223283 -3.8151376 -0.041045845 -3.1835186 -0.9389904 3.9258933 -4.2580814 1.1521088 -2.280678 3.4195454 5.616399 0.400262 -0.83105034 -0.2536731 0.46864587 0.47483006 -0.52884305 -1.5798049 2.3391402 0.3234642 -3.4792123 -0.9279984 1.1789995 -0.44549432 -1.4771862 4.001293 1.7231926 -2.8154604 -0.51790875 0.4302806 2.905109 2.3504133 -1.7600127 -3.2580209 -1.738656 2.6211243 -1.4163592 2.0609217 -3.6118293 -0.25913176 -1.1423707 -1.6031278 2.2378733 -3.528108 -0.79261017 -2.02306 1.2915431 1.2163757 1.8149744 2.2551754 -2.3398225 2.4730203 6.0031033 5.832705 -3.6459687 2.7908428 3.1124153 -1.3223648 -0.33536795 -6.2153983 -3.2040646 -3.730765 3.604339 1.7520659 -0.04958879 3.4708536 -0.5401856 1.1824932 -2.1585295 2.795028 2.2515235 2.4983323 -3.8686516 2.7545114 -1.1567614 0.3693393 2.3436334 0.7144413 2.7582986	3,6-dichloro-2-methoxybenzoate is a member of the class of benzoates resuting from the deprotonation of the carboxy group of 3,6-dichloro-2-methoxybenzoic acid (dicamba). Major microspecies at pH 7.3 It derives from an O-methylsalicylate. It is a conjugate base of a dicamba.
29009	3.4655464 3.7473264 1.7596058 -6.992962 1.9290967 -3.6429546 -3.1997333 5.813582 -5.823783 3.5974963 5.9277587 -8.350054 2.0228472 -3.7115674 -2.6091652 -4.5646057 -1.2296197 5.822024 -8.396035 -1.1951013 -4.7301507 -2.5497558 1.1312236 -12.540372 -2.3350096 6.799207 -0.15399599 7.7094345 -6.324417 -5.239624 1.2774091 -5.0666833 -1.3522928 5.7205997 6.2453523 5.159087 -5.427292 14.206322 -1.5756689 7.5047245 -2.627333 -8.143551 -0.47751546 -2.777634 -9.555978 -1.0446968 -3.0343175 3.3567271 -0.42363954 6.544 7.1564293 3.5892477 5.100777 6.0419326 4.42997 -7.4852185 1.919561 -2.7256448 0.35193104 -2.2615159 -2.4759092 -11.035071 0.32550865 13.096737 6.9377146 0.9412159 -1.3258559 -1.629518 3.831114 -1.2101905 -1.1260278 -3.0105608 -4.549342 6.465666 -1.884268 0.27730048 -0.8750622 6.1120925 0.8428652 1.0951325 -6.912758 -1.605816 0.24503039 7.1315985 2.1745358 0.14612557 3.4821367 3.259997 12.421193 -6.3626323 2.9039764 7.642186 5.5216613 -0.6632685 1.3261353 -1.1833149 2.4698954 -0.3803541 6.6905293 7.7236423 4.854084 4.332391 -4.523695 -0.13228416 -10.134171 5.8004518 2.8898187 0.65252745 2.9282584 9.805438 -4.091598 6.115027 -8.123889 -1.5605613 0.82678866 -0.28864187 -0.94770116 3.9570775 6.028432 8.767979 11.365483 3.4974816 -6.902917 -1.1426141 3.7890275 -14.3447695 6.5794997 9.78984 3.2655606 6.5630693 11.942288 -7.3175263 -4.0572367 5.1170993 6.7161703 -1.5907747 5.1677914 4.194166 12.789669 -0.20257126 -7.2199078 1.844629 -0.9023105 4.0842204 10.900129 -15.22632 -5.5132265 10.615285 -7.7966566 2.4101768 3.1013374 0.29554135 -6.354115 2.964512 -5.908723 3.964777 6.1042213 10.785567 15.046343 -0.7342162 -10.581575 1.9954832 -6.5679574 -7.409459 7.569158 1.3526173 6.342438 10.394734 -5.5649247 7.590136 5.0884867 9.236641 -2.0772579 1.9205785 -2.7099137 -1.0507419 13.780159 5.443334 -12.90753 -13.159152 1.7318547 1.6954716 -4.7370057 1.6156433 7.3106766 4.4852843 -2.5249417 1.1238642 4.75881 9.003943 1.728386 12.756185 -3.008396 -0.34448743 -0.35463986 0.56410444 1.0379996 7.2210164 5.2713194 2.230291 -7.5985317 -1.4436898 2.9625177 4.0222006 1.0701712 -7.923768 1.0927804 1.0230256 -0.2502287 1.6692038 -5.221019 -1.2284138 6.3223042 -9.701564 0.82085615 -0.6985863 -7.715123 -2.391924 8.970532 -2.9505415 -3.6577406 6.055478 -6.0848174 4.8549347 -18.82334 2.9193087 -4.836332 0.38388944 -6.742634 6.8883133 0.5631609 1.9590628 -5.634445 -5.677721 0.47784233 2.0283206 11.968317 0.36032653 -3.850087 1.4009595 -0.9949745 -2.9458556 4.2300377 -1.9719869 2.4057548 3.0013256 4.0770802 -2.571238 -4.058484 7.248943 5.701753 -1.5331223 -1.5933588 0.53635556 1.5163573 -3.0897944 5.381779 -7.3015904 -6.7874794 -4.8502455 1.6127763 -5.2685328 -1.5156142 -5.24492 6.090097 -0.47640318 -0.30214888 -7.254737 7.537735 -2.5209448 -5.2769866 -4.753067 2.5745835 2.9284296 0.34978494 10.3735485 -4.6650085 -4.586447 8.030077 -4.4940815 -5.6999116 -1.7097535 -3.6278362 -2.2065895 8.401048 4.816761 2.8522801 -1.9157884 6.0009303 5.8848033 8.900801 3.3238611 6.214372 0.39519933 4.299175 -7.498403 6.082955 -0.7090173 3.7184052 5.9608026	Ethyl arachidate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of arachidic (icosanoic) acid with the hydroxy group of ethanol. It derives from an icosanoic acid.
5461129	0.5632411 2.4817464 0.23178485 -1.7299608 0.10795981 -3.6196647 -1.1451676 1.6558633 -1.0583495 0.989376 0.8029406 -2.358351 -1.2700162 -0.7844266 -1.56261 -0.8634746 -0.40471578 -0.6777482 -3.7281618 1.604657 -2.945092 -3.1473067 -1.3856295 -2.9446142 -0.8241876 0.98801124 1.0642403 2.1529598 -0.55425507 -2.4649713 -0.377515 -2.7699428 -0.65539074 2.324354 1.8467902 1.1107887 -0.85454375 3.116029 -0.6705567 2.762885 -1.6662517 -0.6901 -0.15456614 0.24641933 -2.799677 0.44062847 -0.58408 0.9477129 -0.5209421 2.5660336 1.7561975 1.0362904 1.2986672 1.190144 0.8690949 -0.26945734 2.4741862 -0.11120527 -0.5735707 -1.7285637 0.2159634 -1.978953 2.3875968 1.7124343 -0.4736607 0.19546905 1.8951808 0.104281254 0.27869126 0.22346169 1.1825836 1.9685202 -2.4168377 0.10579161 -2.176249 -0.13982788 -1.0053949 1.0501454 0.52040374 2.1885755 -2.639979 -1.9756739 -0.56180984 1.2216228 1.3836796 -2.192893 0.2720955 2.386918 2.2733643 0.3351649 -1.1739669 0.7755641 -1.339065 0.86719745 -1.2114546 1.0552138 -0.30171505 -0.6336075 -0.44783404 0.49046236 1.9479256 -0.02318652 -1.5091478 -1.9853297 -0.97501904 -0.5917624 -0.9031411 0.27327633 0.09098275 1.3447014 -1.8528607 -0.9566868 -2.4054742 0.29535487 1.937966 -0.9537792 0.5258229 0.63593805 1.0253713 1.3131868 2.017436 0.09844754 -2.76962 -0.87773913 -0.486867 -1.544148 2.6113064 3.1304107 -1.1253046 0.44737056 2.6938608 -0.5845644 -1.4877971 1.5665836 1.7639004 -0.6818299 -0.7949495 -0.003420353 4.681037 -0.020102471 -1.1011145 -0.6143626 -0.54040956 2.2979577 3.5315638 -3.3209832 -0.36472827 2.9176366 -1.4269607 1.035631 1.0118631 0.6562064 -2.4288073 0.15273891 -0.40812656 1.2804129 3.730545 2.1842573 2.3456461 -0.44268155 -3.0764434 0.42569816 -0.6368545 -2.6530344 1.0308518 -2.23545 3.4048417 0.8770416 -0.97755355 1.3925476 -0.27435657 1.903497 1.4318686 -0.30557996 0.09333623 -0.29271293 3.13302 2.0909462 -1.5474473 -4.1472306 1.4429613 -0.4434589 -2.3286798 0.073220775 1.9006802 0.8013822 -1.2074044 0.52521086 2.0673106 2.2180974 3.082407 3.4327645 -0.25863892 0.071409315 -1.9447773 1.2187167 1.051607 1.382945 0.45017457 -1.192344 -2.2006598 -0.86537415 1.3407586 2.0415947 0.7662656 -0.9229937 0.3220425 0.41003957 1.2923841 1.4116251 0.18754788 -0.20721525 -0.05083073 -0.7503209 0.07724666 -0.050150894 -2.1084802 -1.7374767 0.9044222 -0.33193082 -0.00033921003 0.8543523 -0.35727698 2.2682772 -4.4180493 -0.971347 -1.1330235 1.0192621 -1.920912 1.0004109 0.10717002 1.5287275 -1.4993117 -0.8597914 1.7780648 0.2667271 3.1411438 -0.39055544 -1.15527 -0.49419454 1.2469727 0.58976525 0.30948037 -0.8197912 3.253683 -0.83203775 -0.88809377 0.5126404 -1.1667068 0.252652 2.9242346 1.3063574 -0.8932104 1.4052696 -0.662704 -0.37813976 2.2571557 -2.4726262 0.11423815 -0.14339638 1.5948436 -2.0414078 1.2175044 -0.9672509 1.2725397 0.95104015 1.0344411 -0.4926072 2.277941 -1.1008031 -0.6805017 0.9362092 1.1501422 1.3784081 2.8468075 1.3227185 0.32752302 -1.8265799 -0.74730146 -0.31780627 -1.5070447 -0.9351889 0.012679249 -0.75831544 2.837665 -0.8323454 0.63322145 0.29437664 0.8893948 -1.1862898 3.5180693 0.17968689 2.580658 -2.1429157 -0.4371581 -4.112042 -0.6148925 0.19377834 1.7733254 1.6966136	4-amino-3-hydroxybutanoate is the conjugate base of gamma-amino-beta-hydroxybutyric acid arising from deprotonation of the carboxy group. It is a hydroxy monocarboxylic acid anion and a gamma-amino acid anion. It derives from a butyrate. It is a conjugate base of a gamma-amino-beta-hydroxybutyric acid and a gamma-amino-beta-hydroxybutyric acid zwitterion.
50909877	-2.9985993 16.28752 6.458394 -2.1037157 -0.30053782 -30.735298 1.6729885 1.1714559 15.108934 5.5111637 2.4372582 -9.91942 -14.434018 13.622895 6.2868714 -2.561475 6.99537 -10.391093 -38.473667 18.123268 -12.09559 -21.814995 -15.981819 -7.8177257 -15.562341 4.9013247 2.012063 9.951379 1.3069226 -9.955646 3.478374 -3.2718625 2.0318503 13.191426 27.024193 1.8164828 -6.720014 16.090109 -0.538165 -0.7883349 -16.680298 3.4777994 -5.6148567 -1.9341425 -7.1427565 0.47297314 -0.1499008 9.552615 -1.3453653 28.553818 12.928054 -3.0714085 13.935293 1.5457069 22.021645 -0.08366573 -3.4895883 12.782294 -7.526153 -5.262642 3.9561577 -13.478185 5.196275 12.82008 -7.906779 -0.25423783 6.732905 5.172426 -0.37836063 -9.271983 0.3594136 9.472523 -14.792854 7.699684 -0.6831576 -6.806706 -23.175259 17.427317 -1.5157549 5.5070615 -12.745525 -9.861806 -5.635048 4.4643087 6.4897227 -4.638706 15.395965 5.512231 14.869986 -5.6358347 -2.5709 -3.909179 0.041947156 2.1024141 -1.4824835 -3.1865206 11.322578 4.790871 1.6068743 -3.9265332 15.684348 0.5021017 -19.191446 -3.4158072 10.879764 2.9550292 -1.9586916 4.9417524 2.6048636 6.6361246 -11.089461 4.2803717 3.2827516 -3.3108242 21.024916 -12.679948 -8.197766 6.423314 14.753098 11.240934 14.843182 6.6424994 -21.435308 -3.371859 7.690463 -26.934752 23.860996 14.830834 -18.157255 11.489646 2.0066195 6.1014776 -17.132069 21.9958 32.334717 4.5366116 7.93014 -4.1949134 24.296366 17.326048 -12.482067 -0.37281466 4.724164 7.00091 32.773903 -12.978373 -10.259039 24.049122 -18.999323 4.536451 14.441884 5.9171324 -17.993406 5.551193 -0.81368124 10.083507 26.089016 16.468704 28.641176 -8.126365 -24.302837 2.3642786 -12.710334 -2.6687872 8.329721 -3.404669 41.366516 8.677872 -13.529185 1.9002278 11.5107765 18.817425 11.369287 -5.3656025 -6.4118395 1.2461534 20.952587 17.670427 -3.9470081 -5.304845 -15.6236725 1.5749842 -15.308567 1.565994 4.493367 -4.6647825 6.8081117 -10.501668 6.459884 -0.35418105 9.803888 11.077253 3.655152 5.9859695 2.0507257 10.833922 4.0606227 2.0414114 0.46928096 1.2772613 0.24021928 -0.032776862 11.229021 18.445457 10.590615 -0.496768 -5.788383 1.3402941 1.195965 12.137707 5.7422824 -4.558586 -11.273595 -4.950725 -8.505734 11.878774 -3.5160105 3.6682558 10.997603 -9.63713 -5.7692494 -3.6365526 1.09645 14.221108 -8.401504 -14.1869545 -14.613748 4.940518 4.2188206 6.8619623 2.0626135 5.25311 2.354285 3.5551434 -2.6600456 -2.3130782 17.056889 -0.8010124 -20.354935 -9.183797 -4.8422284 -3.1159165 -0.7945009 -4.517617 16.85676 4.380853 -2.04036 -10.555532 -2.489536 -2.264702 6.7234735 5.0045238 -7.519543 9.242792 9.840208 9.629146 0.42215303 -21.731218 -9.401281 7.9044642 -9.291487 -8.185231 4.121177 -1.3782831 4.8189077 -5.13748 11.253198 4.135113 13.485216 -5.342009 2.115516 1.1314751 -1.0886029 -3.440367 24.507536 23.794113 -2.976697 -13.926875 8.842506 7.985704 2.607333 -5.4359083 0.51858056 1.0154465 16.35476 -12.291131 -8.268074 -5.8516445 18.069078 4.6424103 6.069842 -9.245394 24.930187 -7.144156 4.8340263 -20.537977 -6.467343 -4.15402 12.050145 6.9170327	Alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol-5-phosphate is a tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol.
46906061	-5.380337 21.36227 1.532853 -38.934822 -3.776317 -39.863354 -7.8270445 14.98056 -20.505743 6.1431785 21.268105 -30.018057 2.2097626 -11.475338 -6.4226413 -21.4532 2.8230014 -6.69554 -33.585903 20.636564 -38.210075 -23.369308 -7.601363 -35.4377 -16.453114 7.66894 25.540983 20.066732 -15.368928 -31.782518 -2.6153693 -17.453787 2.950047 34.019066 9.543222 26.503052 4.524411 21.635298 -0.3043292 41.690178 -14.967527 0.018256702 -6.6895194 -7.930495 -45.671406 -6.0040255 7.3949437 8.457494 -12.601652 28.950314 30.999727 17.190163 7.2477856 22.9507 21.510426 -2.503119 21.008385 2.627225 -5.3365574 -10.563747 3.5150573 -17.675821 28.80977 17.33872 -23.324265 19.440895 24.722416 11.373938 4.724977 5.0103035 0.7247858 28.974485 -33.06023 2.6688695 -18.5844 -4.0737195 -22.413208 -2.7406292 11.522172 28.094746 -29.011093 -23.766321 -14.0582075 24.953756 23.544353 -19.899357 0.46295738 19.593485 30.878523 1.3414979 -8.232061 -4.947572 -2.553875 23.744574 -1.8565588 8.423462 7.8645606 -3.9108222 -23.753382 10.575868 10.169881 6.168272 -19.082197 -21.345861 -1.3892082 -10.614745 -18.23904 -0.5224567 -2.4892175 31.406494 -29.752888 -22.387632 -29.791563 4.970327 6.2860236 -12.784233 6.8732405 27.05581 6.67642 27.681915 17.132812 -6.645233 -21.482656 -6.6327243 22.940039 -35.70198 46.353912 47.730972 -3.8858368 15.105348 47.011646 1.9824529 -36.368694 32.521015 29.14196 -6.6224327 -14.257393 -10.384756 53.36256 0.9404987 -7.6116557 -14.12009 8.469467 32.808094 43.132587 -54.739212 -8.452064 20.804579 -30.39877 0.48032713 12.964441 -12.167475 -27.636532 18.251188 -4.5377836 -6.495879 31.291735 17.764805 33.60922 -21.339903 -42.572502 -0.2306463 -17.270065 -27.612682 11.189387 -29.305292 53.23364 17.077232 -27.338528 0.29607975 -11.933191 22.88052 16.814186 8.478802 2.264225 -21.513924 54.378986 43.199062 -48.25658 -50.60308 35.525795 -7.710557 -23.02074 21.21306 29.578074 15.407802 -21.18009 11.206928 16.362211 28.349628 39.175636 28.016716 8.782192 -25.786896 -11.902551 -0.69349486 22.057993 15.115432 5.956308 -4.594792 -20.165058 -18.367151 9.598547 27.400381 -9.007915 -10.706363 22.743498 14.109027 25.33925 21.840677 6.291112 7.423515 6.786802 -5.766849 20.14086 17.278877 -37.82338 -0.17635113 14.301874 1.0937183 6.349105 11.1114235 -28.206194 9.451154 -43.112087 6.150508 -3.7651665 16.562004 -26.732304 18.760792 4.566886 18.162773 -33.488075 -17.984974 12.981935 14.178244 17.235048 0.9694226 -6.6126447 4.343293 15.997904 5.702088 -4.7695875 -2.247402 11.079608 -19.257288 2.5072322 -3.118502 -28.038082 12.101435 36.45992 19.46982 2.2852368 14.308195 -21.76148 0.54418653 36.897213 -12.429276 10.183586 -10.623193 6.7064114 -27.145908 -12.462504 2.9608786 -0.81094307 3.6419091 11.681419 16.571054 29.176292 -16.659914 -4.296145 -1.0984392 17.885681 25.423935 39.528896 -11.798695 -5.3345833 7.4497323 -11.918889 -5.6667376 -31.744564 5.186449 -4.742109 18.66132 31.304455 1.0347145 3.488512 1.3185489 17.99938 -8.397033 48.71004 -5.148223 28.422352 -19.790386 -7.0269413 -36.723415 5.0988135 5.033594 23.433214 17.491617	Ac-Asp-N(6)-[2-(trifluoromethyl)benzoyl]-KATIGFEVQEE is a polypeptide mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
90658865	5.7166114 6.3274007 -2.6503356 -2.3977783 -6.187183 -6.8287263 -5.4584417 -1.2380749 1.2970543 8.83269 8.973026 -7.888268 -0.65290076 11.314469 2.0750976 0.28197438 8.785744 -2.194779 -8.323733 6.414248 -8.635014 -9.697212 -9.93058 -0.23623112 -8.799815 2.3539789 -0.120356545 14.989497 -0.9387459 -7.0551696 -0.21000226 0.066979766 -1.9351934 5.5397077 10.059469 1.1050336 -1.1814091 4.554591 -5.2398863 3.4701266 -5.8025193 1.6608884 11.8908 -2.2026772 -0.9394844 -2.616437 3.4715958 -3.3457837 -3.8255444 3.3927484 6.89494 -3.9865735 3.5771563 -0.67047036 2.02501 7.781067 0.9938235 5.6927466 -1.9868958 0.49211937 5.844517 -6.554034 -4.1979346 8.9532385 -4.0094275 -1.1673529 3.4800105 5.139088 1.6582328 -2.9070997 -3.8469775 2.0171404 -5.59435 -2.1915603 4.672512 -5.463657 -1.0967995 9.17746 4.122487 5.601811 -2.9891326 -3.4086895 -1.3571427 7.9955187 2.446653 -8.266937 3.705762 -2.8521538 13.130204 -4.796013 4.056772 -2.236671 -4.8787966 2.3337288 -4.209608 7.7606277 -1.5581156 0.7786441 -6.2439175 -1.3191768 0.4124844 -10.707188 -8.847787 0.05693642 4.883886 2.6115365 -6.939052 -9.080759 -6.274397 7.943571 -8.9765625 1.7183223 4.06037 -0.1511929 8.260753 -3.9675252 -0.245211 -2.773007 4.9786935 7.343639 2.9664192 2.8487663 -5.0146537 -2.8277304 7.332537 -9.532732 9.384102 5.844226 -3.5052323 7.893646 4.449794 2.280474 -10.255418 -0.09123373 8.317438 4.254256 5.928302 3.7256444 9.482682 6.286576 -5.6373034 0.7449677 0.2850093 6.157381 -0.32793266 -5.241266 -5.990875 3.458919 -1.7656522 -0.849828 -4.7684116 -3.0909858 -7.651976 1.4662555 4.769067 -1.7602619 5.785094 3.1894789 4.0263906 -2.8241205 -4.1443024 3.186184 -7.100052 -5.135475 -11.001621 -4.213286 7.7466946 0.49303225 -5.159592 -2.5447056 -1.5233749 3.5363138 0.9045694 1.3212974 -1.9513683 -3.950946 -0.47595182 8.160435 -2.4112375 1.5431156 -1.5273597 6.0628457 -9.074061 -0.7365669 5.6171765 -0.09846322 -4.635017 3.134736 2.078471 3.398244 8.961638 7.0928335 6.4382925 -7.426226 0.86122864 1.3354256 8.736057 -0.20378959 1.2931507 1.97904 2.1481445 -0.006976025 6.3063626 7.424055 4.8637743 6.3711905 5.0210986 -1.2321621 2.974205 6.1833324 -0.2524349 -2.1143572 -5.179701 -5.4089446 3.9647286 1.1779304 -0.12385467 -4.3176436 -1.6641413 3.053891 5.642794 -6.029436 -4.501378 0.009784386 -0.25620377 -7.700795 -1.3564025 0.929402 -0.8323083 4.6533318 -0.4579132 0.04207796 4.5316496 -2.810255 3.229702 2.9418154 3.2225974 -0.32949227 0.088038534 -8.882329 -5.0071383 -1.7056243 -5.6515594 2.6677694 -5.8837495 -3.2268598 -0.40817106 6.2616467 -2.8408978 -5.3062015 3.9492953 2.0041234 -2.0043936 3.3810165 -2.0135987 6.6313314 5.3431716 -2.4579542 4.0376463 1.8984702 -6.6784763 1.4817615 -4.882846 1.5642276 -6.245107 -4.342635 1.7007298 -2.0998821 4.7320743 -2.0392292 -0.82719177 -0.6263359 -4.1217575 10.286499 8.063674 -2.8609123 -0.19771275 -0.38001686 -3.763134 -8.601558 -10.85642 -3.9706752 -1.0079463 1.9705255 1.5544628 -7.466667 -11.124988 -0.3088541 8.7882185 3.801063 3.7518654 -0.898685 11.735242 0.2206763 -4.60716 -10.199472 0.8640002 -3.2811317 2.1431189 4.845511	9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate is a steroid acid anion that is the conjugate base of 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid.
25202335	10.464235 21.282688 7.963236 -14.554625 9.718282 -26.464935 -6.042775 22.182056 -0.23930642 15.753821 20.869036 -21.497625 -0.9596634 2.8029034 3.063018 -14.924193 1.6955761 5.7537904 -37.310925 9.078123 -26.230797 -20.476027 -17.39683 -29.715984 -17.918804 16.898247 4.0555882 23.854567 -14.086445 -18.853186 0.1643464 -7.3201547 2.0048153 20.271608 23.86413 13.297877 -2.6855917 33.785664 -3.0533066 12.941544 -16.206593 -11.481154 -3.9261465 -9.5129175 -26.755262 0.41578525 4.608922 2.894142 -4.4511185 13.385218 28.692919 2.7281063 19.17752 15.946992 22.879639 -14.107209 4.879144 -4.32667 -7.720351 -14.143372 3.307716 -22.88053 8.995266 25.188196 5.5447135 -0.68256676 5.267929 -0.07434946 7.9240923 -0.62343895 -0.62881285 3.5590081 -22.29677 14.0281725 -3.8359146 2.4856913 -17.27362 12.24274 6.6103897 6.102579 -15.416479 -12.855744 -0.7908702 13.95134 4.587725 -2.098425 16.469133 11.569069 27.068312 -14.315342 -0.8840282 7.730938 12.299608 0.9350142 -6.502263 -1.4561781 16.207163 -2.0600145 11.898856 13.1339035 15.1391115 14.309687 -14.841486 -1.0844653 -12.967865 3.3156412 3.9644258 -0.025164843 12.4589405 30.698727 -22.39689 3.6120863 -18.99828 -3.6349306 16.71137 -0.9182966 -3.4075751 3.042749 20.067455 22.515602 31.29291 1.6453528 -32.78351 -1.2221125 14.884877 -37.36446 33.37205 25.288588 1.0868353 25.722467 24.634468 -9.040885 -19.576366 21.494944 29.70122 -0.9762448 14.251503 3.1177845 38.23626 12.524548 -8.2263565 -4.2875447 4.6632037 20.940048 37.14419 -36.592964 -10.147445 37.246902 -29.678959 4.164008 18.599422 1.3791888 -27.336512 4.200568 -12.313917 9.148618 23.22247 30.648987 36.378773 -9.704723 -22.079058 4.8692613 -26.406282 -18.41408 17.519703 -9.444112 30.661514 21.731903 -21.94642 7.149609 11.330056 20.49265 8.339731 -6.5913 -1.1418381 -7.968094 36.335857 13.831042 -13.096665 -20.279194 3.009229 1.3387518 -10.922483 -1.9951692 18.8587 5.588101 -4.830907 -2.371682 9.48298 10.015083 16.017225 25.595873 -2.4895945 -3.0924757 -9.0748 5.676243 1.8201189 4.596421 3.1920748 0.087767765 -17.29444 -12.170375 14.397898 20.455505 4.4099784 -5.9995227 3.6878047 -2.1781723 12.357455 13.123263 -2.9958122 1.4703488 6.3602114 -6.99933 -0.77844715 8.724599 -12.778221 5.716243 21.872328 -4.3466024 -6.203951 -2.4264739 -14.236679 11.198666 -35.467587 -8.190782 -8.638349 -0.98516023 -6.5576687 6.820704 -2.9239554 14.532792 -12.172216 -10.940908 1.8330467 2.52424 30.150656 -3.6605144 -5.0807014 -1.5131017 6.369054 -4.7598553 2.544624 -9.713857 15.774172 3.4960291 7.26064 -9.192077 -7.3614545 7.233356 19.222906 5.370778 4.4095235 2.1205103 -1.3157485 5.1233993 10.293164 -27.337738 -12.880546 -9.558171 0.29273713 -13.7570095 -2.7437215 -8.297279 13.153676 -4.8460326 5.182816 -5.010015 17.774002 -9.086885 -6.802228 1.6766554 15.755341 2.1270134 20.92697 16.529224 -5.562726 -18.136791 8.865101 -1.8701396 -2.9657116 -9.506605 -12.752602 -3.4162114 22.184284 -3.737012 1.5260862 -7.6320925 13.978253 1.6728699 25.228464 3.849578 19.586363 -4.9735003 8.291515 -23.765966 4.208272 8.092471 10.651104 13.332543	Hexacosanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexacosanoyl-CoA; the major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a hexacosanoyl-CoA.
11966124	6.680556 21.228409 4.645191 -8.638909 8.438162 -25.357944 -3.4262242 17.541212 3.3210082 13.940573 16.30956 -17.299559 -0.67698944 7.032325 4.6757817 -9.714997 6.5163083 1.6923409 -35.971573 13.266556 -21.371952 -18.619617 -18.34807 -21.463219 -16.506771 10.513029 4.040868 20.207232 -9.5625725 -15.649952 0.51465404 -1.9104248 3.6954315 18.074621 21.010511 9.781467 1.2872084 24.937458 -0.55966425 6.2863007 -13.545069 -3.2117481 -5.10987 -8.7069435 -23.347385 -0.50317985 5.8521423 1.7862554 -2.077398 12.775092 22.440945 1.1900724 14.22772 13.643465 19.876965 -8.447448 3.5472097 -1.7847943 -7.613995 -14.258304 3.392216 -17.01281 11.863113 22.095154 -1.811477 -0.9581101 4.6100836 0.97255504 6.5379877 3.30414 0.08452921 6.180085 -22.335985 12.042748 -1.2002524 2.8772848 -17.350655 11.654611 5.6650853 6.3846865 -11.094249 -10.16824 -0.5456671 12.139809 2.732241 -2.4967592 13.955254 7.640104 21.060287 -13.03698 -3.0740285 1.8030297 9.984713 3.1354728 -5.2585073 -1.2969406 15.091767 -2.7511933 8.938156 6.930971 12.377817 11.271227 -13.753006 -1.6458696 -5.1237288 0.55926555 2.914743 1.0131493 9.006432 25.755188 -19.327023 -0.7669688 -14.951577 -3.3984046 13.984458 -3.3811193 -3.0618656 3.6019015 15.564108 17.413948 21.902065 0.93623877 -28.586573 -0.783311 12.444206 -27.18138 30.647905 18.6717 -2.6934526 23.017267 18.060764 -2.5221326 -19.127934 21.015919 29.400194 -0.77975535 10.292986 2.0579793 32.348488 15.770965 -4.801942 -4.538263 4.739788 18.44208 31.80509 -28.862745 -9.727598 30.735245 -27.378046 5.1564713 17.882908 0.25142848 -26.080025 5.6667295 -10.776837 7.6601467 22.4842 25.343815 30.224823 -12.097064 -18.172155 1.8161229 -25.224304 -12.827297 12.04741 -10.020243 32.37176 16.035973 -17.28762 1.176667 8.842473 15.539479 11.430765 -6.0127316 0.22350988 -6.573264 30.253607 11.237915 -8.347338 -9.98672 2.1148372 -2.0548415 -8.471067 -1.01315 19.072815 4.053338 -2.602913 -4.271428 5.094892 2.5645976 16.298517 16.96745 1.7202445 -5.108726 -5.312715 8.208173 2.5490808 0.12109631 -0.03242463 -1.2598898 -11.222461 -11.074873 13.796064 17.357264 3.4073093 -0.7501025 2.667357 -3.320441 11.331971 13.268684 2.2332928 4.2148585 3.213553 -1.0916047 1.5215778 11.651063 -9.650859 7.7227 16.44675 -3.2465923 -5.4577303 -6.179006 -10.446996 10.399631 -24.57723 -8.98654 -8.151707 1.7712175 -1.6354066 1.5653132 -0.7075207 12.878909 -9.967265 -7.257839 -0.951556 2.583465 22.825453 -3.1952891 -5.168927 -3.984541 5.31984 -1.5569849 0.30201456 -5.938567 13.232781 -0.6139474 3.2130885 -10.425019 -5.5837216 2.1051502 16.636686 7.0223546 4.325363 1.7370942 -1.7973176 6.8309317 6.803064 -23.890293 -9.055063 -5.157254 -2.693927 -11.850394 -4.9854827 -4.686112 9.106691 -4.193061 8.706321 -1.2903006 12.325752 -7.760704 -2.8894253 3.744174 13.550335 -1.3104588 21.357145 10.957314 -5.920128 -15.173834 3.6357179 -0.04378456 -0.9095269 -7.207632 -9.250144 -0.7317802 16.124172 -7.9968414 0.88935506 -6.705583 11.986795 -2.570978 17.940807 -3.1919992 17.50525 -5.3730536 4.3047147 -20.76546 0.8298265 7.881419 8.759094 9.853759	Myristoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of myristic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A and a tetradecanoic acid. It is a conjugate acid of a myristoyl-CoA(4-).
3637	-1.3426483 3.9761958 -1.8932664 -2.2737286 2.1608374 -3.260517 -5.7629 3.063132 -2.4464197 2.5119662 3.2833066 -3.2056108 0.554728 3.915152 2.7460015 -2.2716086 0.83724475 0.25309336 -5.4439626 2.423961 -3.3714585 -0.26093805 -0.65474105 -3.0899014 -0.39866784 -0.17357323 -0.66301316 2.8704367 -1.4628057 -2.9348807 -0.60148174 0.3555218 2.3495922 2.445799 0.006841 2.341088 1.5714608 1.0751654 1.4291369 -0.4808558 -1.45578 1.9288402 0.32132858 -0.54617774 -1.9110808 -0.89005136 4.9072437 -1.9996065 -0.86480814 1.0767317 2.661501 -0.07920979 2.098559 1.6703523 -1.4137353 -0.8839674 -1.0227717 -2.2313533 -3.689609 -0.80195105 -0.1319013 0.063777335 0.8408272 0.49581793 -2.0147688 0.9447386 -1.1638601 0.63543516 -2.0751615 2.2426069 -0.5185577 1.6173933 -2.743874 -0.19155155 -1.9555439 0.9171475 -2.7664034 2.7044272 3.6391172 4.2904077 0.81557417 -1.5621582 1.1570195 0.91409314 -1.5812548 0.35725898 1.4513483 -0.92107093 3.7215586 -1.291328 -2.7054641 -4.2578893 -0.7419916 0.74242234 0.37192613 0.03897407 -0.18103808 -0.5796575 -3.3540459 0.63745016 -1.8223364 -1.1596112 -2.0601943 -1.5004431 2.226583 -0.5184236 1.0956817 -2.0994976 0.74363464 1.0025328 -2.2453392 -2.1659234 -3.2037354 -1.9821484 4.5364046 -3.2063298 2.3868785 1.817742 1.6032876 4.555919 1.2481374 -1.5550666 -4.4968457 -0.45409802 5.7145634 -3.0259569 4.107458 3.1886578 0.2454495 0.6091932 3.1956005 0.97143364 -4.287163 1.6860087 4.7042537 1.4898247 -2.2988305 -4.752675 1.0505649 3.9630377 -0.45996475 -1.0712422 0.07884759 3.6739945 4.74385 -3.1823869 -1.5913888 1.7387956 -5.822216 0.60306567 6.396575 -2.3664367 -6.330915 1.0419428 -1.6374292 -1.0071768 1.4943484 -0.13316199 0.5936599 -5.621987 -0.08570894 -1.2200975 -4.0693784 -1.2223278 3.1862857 -3.3494408 5.819284 1.86663 -0.7642043 -2.3445745 -1.0773827 -3.4020386 5.041136 -1.058859 3.164012 -2.2465935 2.1257873 -0.7708449 -2.7947283 0.27879432 4.4858284 -1.3133197 -1.2726628 -1.1997447 3.4770868 0.7872457 -3.6593938 1.7356218 -1.9117901 -0.4218312 7.000493 -2.2594974 -1.0912168 -2.3874235 -3.2462425 -1.4266939 0.39205348 -0.5704285 0.003303323 -1.6363515 2.123211 -6.4113607 1.0137175 1.5891945 -0.71368676 2.593132 0.7318999 -0.74861634 5.20279 2.265542 -0.34253377 5.82815 2.176994 4.0070653 3.484155 2.564948 -1.0594863 3.1312125 -1.9753577 -0.9809051 1.7924466 -7.2516265 -4.2268224 -2.5770469 -4.611895 0.33151007 5.216241 -3.3228366 1.2472366 -2.3715117 -1.2220368 5.374819 1.1602 -1.8846898 -1.0584944 2.113328 -0.90549016 0.752135 2.7940733 -0.16206832 1.1714535 -3.5992062 -2.8582203 -0.49920562 -0.38928413 -0.897135 3.7371328 0.17934239 -2.4201999 1.2513298 1.5131563 2.7165413 3.9940763 -1.2294785 -3.6361194 1.039376 2.9512389 -3.5747995 0.84682435 -4.4195666 -0.96215546 -1.7924587 -3.956337 3.7702157 -3.2124755 -0.7004585 -2.1148813 2.0532255 1.0381026 3.554461 0.9742359 0.011688471 2.4318743 5.0985594 7.277439 -4.203638 2.5617898 2.3040936 -0.23367412 -0.38462862 -2.802974 -4.75695 -1.4885604 4.2168393 2.4268703 -2.4062936 3.0379906 -0.7985763 1.6861135 -2.0211067 2.5195355 0.7462168 2.5759172 -1.3068557 1.4425247 -2.4094276 1.2381188 2.1692634 -0.2349194 1.240324	Hydralazine is the 1-hydrazino derivative of phthalazine; a direct-acting vasodilator that is used as an antihypertensive agent. It has a role as an antihypertensive agent and a vasodilator agent. It is a member of phthalazines, an azaarene, an ortho-fused heteroarene and a member of hydrazines.
23259347	-1.3028625 4.038762 -0.5394398 -3.136547 1.4183104 -8.378793 -5.0542264 1.9444944 -2.4467235 2.5581543 6.121684 -6.399706 1.0796396 8.600348 5.3181014 -0.067108974 4.448268 1.3531471 -10.126765 4.03039 -2.487553 -6.7452927 -2.2291393 -5.351996 0.35008478 0.14669813 -1.7120652 7.340568 -1.2933657 -2.4477174 0.7059738 -2.8733642 3.3186274 3.0478349 1.1910527 2.582564 0.19846481 3.7242734 -1.0610065 -1.6950212 -4.689513 1.6492438 4.248145 -4.6040583 0.48661736 -3.0075212 6.280184 -2.0949411 -1.2417578 5.626284 5.67979 -1.0384319 3.0055108 2.3353877 -1.4262704 3.0253658 -6.5333667 -1.3993108 -3.057726 0.27917197 -1.4639317 -2.4619389 -2.7891836 4.5064125 -0.68141663 -1.116587 0.60393715 1.7475315 -2.3574445 1.8609343 -0.20567626 0.46111676 -0.1782609 1.9780118 -0.13764045 -2.87894 -5.247409 9.791386 5.6559377 4.9695373 1.4693248 -3.296981 1.1011062 1.1969649 -0.5970752 -3.058337 3.1917212 -3.7935064 9.257597 -3.4455261 0.6419912 -5.157721 -2.479215 -0.7219965 -0.7151498 1.3158017 0.7262686 2.1040688 -6.670655 -0.28397018 0.5430268 -5.796082 -7.8801584 -2.6710064 7.6886425 2.2235122 -0.32999438 -4.7134457 1.6821265 1.6842841 -4.0599613 -2.4522715 -1.1106373 -2.2433622 9.172872 -5.123192 2.6013324 -1.1539414 2.4521751 6.282944 1.107655 1.2124572 -6.166508 -1.0066894 8.118397 -8.216316 3.3020263 6.988971 -1.5120045 1.8581825 1.3824539 1.7414538 -7.394672 -0.06977495 9.4917555 6.043206 -0.21173933 -3.654038 4.7045403 5.14489 -1.7208018 0.44929928 0.04739847 3.0122938 8.472493 -6.2223215 -2.5099027 1.1603141 -7.036255 1.1985772 7.449683 -2.6595736 -11.10205 2.1053796 -2.613317 2.8603873 5.719015 0.6033418 1.0779037 -7.351959 -2.530063 -0.4055696 -1.5897642 -3.1698422 4.278407 -1.1359615 12.428064 3.379795 -3.3840861 -5.3481092 0.026775751 2.5864944 5.7622185 -2.089437 0.47535062 -2.5837436 4.2003694 0.4612061 -5.7762375 2.7231374 2.688306 -1.084888 -9.473203 -1.7210686 4.054538 -0.34791207 -4.9213195 1.2456647 -1.215459 1.1562893 6.5866847 -1.4072895 -0.868501 -0.65735257 -4.16482 -0.6118281 5.4960623 -1.0105884 -0.43601942 -0.08459689 1.8692024 -7.669266 2.1472363 3.488165 1.8839779 -0.9971191 0.504877 -0.7880829 5.321273 3.7071075 0.4425094 4.769821 0.56851476 -3.456732 3.6700232 2.0422723 -2.0841498 2.1572545 -0.5902277 -2.4678845 2.8217478 -8.457206 -5.154648 -1.8302879 -4.998687 -2.2035103 3.576164 -1.39399 0.88531995 -2.8187628 3.0720758 6.1948605 3.1325755 -0.6943067 -3.0440993 0.76065195 -2.568298 1.6079737 -1.1909325 -3.568942 -0.40760675 -4.665506 -4.9992843 1.5053388 0.6085602 -3.813587 1.3218282 -0.5155094 -4.0816393 0.4130146 2.3247032 5.9096656 0.726777 2.466876 -2.7574873 0.142722 2.897218 -4.85482 -0.71590644 -4.6413064 -2.5803273 -4.5279484 -4.732825 3.0479546 -6.4423695 -2.356709 -0.36837757 0.9363601 1.5576208 3.1829247 2.0094948 -2.4171026 -1.1748588 8.9013195 9.605175 -2.4549572 2.6848664 6.0642524 0.067048304 -0.2171914 -7.9721103 -7.963299 -4.1607547 7.084203 4.3406067 -5.041605 1.545606 -1.1172961 7.6570435 1.9468853 1.8376676 0.007626921 8.900714 -0.16922401 0.8955475 -6.2881975 3.204431 -3.4562297 3.1804824 5.0215964	3'-deoxyepisappanol is a homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4R-stereoisomer). It has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid and a polyphenol.
11759516	-4.631918 3.6459103 -1.3670309 -1.6618074 -1.2136428 -6.4619794 -7.3113985 -0.4288845 -0.34277326 1.8149886 9.5962105 -9.401562 0.6623565 14.035642 7.5364256 -0.9820085 4.940478 0.7484617 -12.861361 6.56678 -3.0162725 -3.9555447 0.7742051 -4.9743834 -1.9033028 -0.8632508 -3.7984214 10.126895 -2.5386055 -4.377055 2.2684307 -0.9627762 4.3797383 5.217365 1.685359 4.676183 -0.06750183 2.7857997 1.6607947 -2.6131437 -0.7330426 4.5188336 -0.2716548 -8.987606 3.2751806 -6.75014 8.445188 -7.1246004 2.5753133 3.7533202 6.6459527 -4.6017213 4.259548 4.6362133 -1.0854888 3.2587297 -5.496421 -3.683774 -5.665215 -2.4816062 -2.6649618 -1.4695376 -4.570392 5.9816456 -1.5002289 -4.1298146 1.1523116 1.4920789 -1.1817169 5.078743 0.111712426 0.23941872 -2.072019 1.1270785 -1.4003619 -1.2142618 -7.529452 11.806506 8.436891 10.371588 0.6429964 -3.89865 0.27715343 1.3965652 0.39926988 -1.4021074 -2.0070975 -5.936744 11.619266 -4.0791225 -3.259486 -6.1195345 0.502325 -0.7095036 3.428542 3.2069972 2.1054387 1.4678823 -2.6790345 -0.3411166 -2.2375493 -8.569047 -6.203472 -2.1335728 4.2601237 3.808392 1.0276116 -9.751382 1.2337464 3.491769 -4.003792 -1.9764807 -5.0446362 -2.980684 8.638917 -2.674456 2.2722495 -0.27140427 2.759344 4.8689938 3.802373 -0.09922033 -4.3106823 0.40481153 9.70015 -8.92647 7.8249245 4.567093 -4.2709694 2.9712603 3.1818914 0.9896601 -9.5858555 1.3130771 10.421458 5.790523 -1.8392678 -2.5278943 3.5611336 8.888918 -4.877617 -0.8967744 -4.225614 2.779909 8.236123 -8.564549 -4.005761 0.14579073 -5.834954 1.9913278 8.363038 -3.720971 -14.720511 3.6980329 -2.2008748 2.9216464 5.214938 0.67458165 1.9098997 -9.029764 -3.3002992 0.023001779 -4.1008687 -1.6351104 8.2399025 -4.182699 10.947032 6.6510363 -4.700848 -3.4002306 2.3198693 0.71390986 5.2984543 -2.2270777 3.379208 -3.825253 3.0057728 1.7839736 -4.457764 1.5216773 4.8132524 -0.18869734 -6.69314 -4.384709 5.3206067 -2.7395537 -9.718108 5.5744066 -1.3903999 1.0230212 5.1720204 -2.7250938 0.80442286 -2.1416082 -3.3649075 -2.9190907 3.1979876 -4.7637677 0.3410424 -0.9428208 4.808417 -5.931897 3.1284907 3.6921182 1.097863 2.7591808 -1.1808093 -2.0530248 6.359298 3.733335 -3.0292797 7.2063193 1.0452317 0.19291793 5.799442 2.0492654 -0.41597348 6.563642 -0.2897542 -0.58004636 5.000491 -11.853837 -5.8326864 -2.390515 -6.812679 -1.5737827 9.035407 -3.4365313 3.4254117 -4.6378226 3.085343 11.698839 1.5275769 -5.3460865 -1.2100358 1.1508918 -2.6894393 0.533514 0.7830094 -2.3872993 -0.34556708 -5.585915 -4.5424113 0.08876346 -0.36781624 -2.8004956 5.0024915 0.2014187 -4.1138425 -0.44509226 0.03293953 3.9819684 7.6501613 -2.0005484 -3.6314752 -0.27692878 1.524186 -4.852634 2.0429423 -6.2193136 -3.2402604 -4.893108 -6.753668 5.873281 -6.2687945 -0.7746825 -2.7543306 0.9190881 0.28390518 3.8789055 3.2646773 -4.4789066 1.1704543 11.047411 11.865943 -4.3334885 5.4994116 6.4870157 2.3717952 -2.300196 -10.93861 -8.235443 -8.333803 8.946465 6.0392704 -4.956502 3.5586169 0.11239197 6.546947 -0.6243809 1.9934988 1.624989 9.742092 -3.733607 1.8026093 -4.741661 0.0824675 -0.029914156 2.1194358 7.254046	Sinomendine is an aporphine alkaloid that is 7-methyldibenzo[de,g]quinolin-7-ol carrying three additional methoxy substituents at positions 2, 8 and 9. It has a role as a plant metabolite. It is an aporphine alkaloid, a polyether, an aromatic ether and a tertiary alcohol.
45379388	1.0880282 4.675517 -0.10518142 -8.0128765 -1.914973 -8.260298 -2.7057846 2.9169767 -6.120435 2.1690104 8.303705 -8.697202 3.5242772 -4.1521187 -1.8246355 -5.2305107 -0.45273125 -1.7508981 -9.740177 4.9637785 -6.258063 -6.049112 -1.5706458 -7.4434443 -4.281349 2.2152884 5.4877234 5.4510674 -4.5704346 -6.821167 0.45317215 -4.1002336 -0.90051264 7.27916 5.449955 4.6661925 -1.0253372 4.4829197 1.9940711 8.047284 -2.5560887 -0.09702953 -3.5237074 -2.7661486 -7.0060306 -0.23577288 -0.7104179 0.864423 -3.548535 6.0082884 6.222305 3.082671 -1.0648131 4.016025 3.154653 0.22207479 2.9223113 2.1061056 -0.7226372 -3.6240156 -0.7640505 -3.4245446 5.5932417 5.413412 -4.477366 4.204034 5.868991 3.6441371 0.69712204 0.2724416 2.4090273 5.3866367 -8.789992 -0.93333507 -4.095528 -0.90804696 -5.7942843 1.1153839 2.230477 8.307433 -7.5165462 -3.534715 -3.7023704 7.3476176 5.502434 -4.365361 -2.8956397 2.637427 6.44706 -0.54533994 -1.663391 0.5755017 -1.2947074 5.332718 -1.315989 2.2976902 0.9890196 -1.0693034 -4.3096113 1.8746915 4.905478 0.10410656 -3.7002506 -2.9467955 -0.48275393 -2.4198482 -2.0746918 -1.0982606 -1.749251 4.432556 -3.8979921 -4.737966 -7.942971 -0.2681004 3.1350791 -1.2342575 1.7236867 6.7508783 1.740668 5.9572463 2.9029937 -1.846859 -2.6461139 -1.1525587 3.2575543 -6.6686354 9.255397 8.406528 -1.68526 1.8858712 8.777174 -1.3442405 -6.640935 6.4068704 5.2893 -2.352748 -2.068302 -0.38892123 11.823042 1.0429226 -0.24220075 -2.637808 0.15065882 4.323189 7.2870517 -11.283625 -3.4429002 5.6229944 -3.9305182 -0.42078835 0.063821524 -0.07541169 -4.827236 2.517916 0.69159883 -0.6886093 4.969287 4.044742 5.85007 -4.335489 -7.7033505 0.5725679 -1.1860043 -5.855982 3.7099326 -5.2699213 9.332914 5.7311993 -4.6243424 -0.7964775 -3.505667 7.0186143 2.0199273 1.7504328 -1.2937417 -2.185462 9.778624 7.462557 -7.919738 -10.467089 5.0778794 -2.7274485 -6.160788 2.7627823 5.33603 2.2450206 -4.012693 0.50702363 2.4894783 4.5655937 6.181803 6.159069 3.1366549 -3.9302297 -0.67344946 2.2257135 5.8933096 1.9966298 2.8865564 -1.279128 -3.8454964 -2.3518016 1.9921074 4.068223 -2.1172144 -3.0811903 4.1973147 1.9029841 4.5848856 2.7407842 1.3679625 1.2065148 2.6230583 -1.0049334 3.9720314 2.8521094 -5.109848 -1.7290754 2.9797316 1.4262803 0.36997455 3.9349391 -5.738771 3.8625932 -8.953245 3.5138063 -2.8242214 1.4742473 -6.156533 5.0683565 -0.20354837 4.389728 -6.4415684 -4.507552 2.729488 1.9165562 4.303091 -2.475261 -1.8524151 -1.4795504 1.6767383 2.630736 1.229541 -1.5672549 1.294161 -2.666414 -2.060487 -1.2913972 -3.848474 2.6655123 6.201615 2.673781 -1.7245947 3.369115 -3.12782 0.3709455 5.815682 -2.482133 2.2357574 -1.2318645 1.4752442 -5.6636467 -2.14378 -1.1304464 1.349694 3.1428015 5.4017997 4.299331 5.713861 -3.6184666 -2.3697202 -1.6245522 2.085156 2.7894812 3.1976364 -1.593246 -0.73756844 1.3104191 -0.064604394 -0.99320513 -6.019384 1.7670381 0.26692045 2.5646877 5.5179133 0.7987551 1.2292053 1.6192417 2.9407117 -1.5806308 8.343328 -2.205157 2.8202598 -3.8337429 -2.1369941 -6.5792828 0.7053324 0.9935145 2.7650738 3.9748926	Dapdiamide B is a member of the family of dapdiamides consisting of alanylisoleucine, in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group. It is a dapdiamide, an enamide, a primary carboxamide and a secondary carboxamide. It is a tautomer of a dapdiamide B zwitterion.
70697840	0.5628124 11.943379 -0.98335695 -4.808993 1.6480076 -21.719978 -7.8329606 4.2478404 0.37307972 5.0373583 11.229519 -11.75737 0.6314319 14.769672 9.209204 -2.3710852 8.419728 -0.7231232 -24.086327 11.227241 -7.5825205 -12.9938135 -4.7189245 -12.554792 -4.134955 0.95548 2.6194472 15.619743 -3.5909188 -6.4615784 0.045941457 -2.5609312 6.406084 8.224268 9.706133 3.6447213 2.4320855 6.464397 0.91715395 -2.078916 -7.493529 6.028341 1.651739 -8.078433 0.17208633 -5.2571707 9.484486 -3.4435294 -0.32157692 13.505696 12.54664 0.1569443 6.2100925 4.4989705 3.232379 2.2115757 -10.221228 -1.6195616 -4.7758927 -0.47149998 -1.8523859 -2.997054 -4.624318 4.6333065 -3.3766418 0.32957643 2.549866 3.5490654 -0.9408865 0.0014264882 4.3612094 3.4359872 -4.7865562 4.106151 -1.7286487 -8.051354 -17.71296 17.846731 10.199815 10.970415 -0.4445665 -8.928803 -1.4176924 0.527781 1.4038012 -3.7344553 1.004296 -3.9883838 15.143988 -7.6831064 -1.1985508 -10.399827 -1.0729395 2.6845286 0.3071098 -1.866789 6.1110315 0.62662804 -8.876628 -1.3950037 3.0067906 -9.64911 -15.165134 -2.91913 10.818343 5.620609 -1.0596763 -7.6907167 4.0384607 1.286958 -6.947817 -2.37135 -3.6991045 -4.344583 16.687778 -9.464804 1.0302315 1.3937232 7.6335816 11.926255 8.668791 -0.8240337 -10.272643 -5.7273345 14.794173 -19.112928 13.4780855 11.906071 -8.271279 6.7445664 3.6374023 1.9172379 -15.196084 5.555867 21.606848 9.545278 0.38038817 -7.1032763 8.577981 15.34701 -4.9986663 -0.121247254 0.8246338 7.9251432 22.119535 -13.503969 -6.136716 7.590762 -12.927847 2.724548 15.544491 -4.135244 -21.390505 4.8252244 -3.425543 4.058966 12.679097 4.4633875 7.9277587 -13.9599495 -10.834227 1.7777574 -4.763154 -4.9775457 11.6412525 -3.4337842 26.011368 10.325957 -8.730968 -8.0387745 1.5293213 7.5347853 11.681182 -2.3336518 1.0931983 -2.3859084 10.052332 4.321034 -7.1891804 5.332062 3.6706798 -1.6621774 -18.005026 -5.089909 5.442316 -3.2242339 -7.321096 -1.9772631 -2.2077696 0.18990685 10.398369 0.65005904 3.3013494 2.475984 -7.5159993 2.012665 10.04052 -2.0507941 -0.38056964 0.38906014 2.6687682 -13.76937 5.565654 9.954426 3.3091962 -0.5774188 -2.533569 -4.374216 8.755423 5.290426 -0.6772189 7.2242436 -0.3168497 -3.8300486 4.0564413 5.770461 -2.1449964 1.398171 1.8057562 -7.5458803 3.5100317 -11.313987 -10.573904 1.2382073 -9.847092 -4.0695252 3.2566242 -1.181002 3.6320534 -3.0244236 6.8472457 13.580434 6.4213724 -2.862204 -7.005829 -0.98817545 0.96742845 0.1600176 -5.38029 -7.8218975 -2.0525491 -9.327231 -6.8959203 -0.31147736 4.5861273 -1.9044327 2.6949677 -3.1985562 -5.051304 1.5241779 4.3206687 12.239564 0.05414313 2.5082216 -2.6225917 3.276293 5.650327 -13.311351 -3.0757408 -6.288118 -5.0229106 -8.888683 -7.291032 2.8939579 -10.815871 -1.7330524 3.307813 2.9641385 4.2648783 5.004699 3.9475265 -3.5558007 1.1838863 13.621532 16.37038 3.063683 5.1132507 4.9317036 4.7145057 2.095019 -13.24275 -10.425569 -6.7906055 10.23138 9.613861 -9.415707 2.1435807 -4.440462 14.874193 4.467091 1.806787 -0.6684138 16.799486 -1.6491815 4.0100183 -13.004766 4.0599375 -5.655616 5.6277127 8.558455	Leufolin B is a flavanone glycoside that is 6,8,4'-trihydroxyflavanone attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a dihydroxyflavanone, a beta-D-glucoside, a cinnamate ester and a flavanone glycoside. It derives from a trans-4-coumaric acid.
11501341	0.24265093 6.735233 -1.5363868 -5.8861494 4.785912 -3.7667844 -8.097938 3.7887974 -6.501584 3.3817089 9.140973 -6.6832333 1.7240615 5.8010774 3.0836384 -3.1995919 1.4413537 1.9728044 -10.149635 5.3181825 -7.4997287 -2.434231 -1.4355304 -11.308863 -3.0214913 0.6425715 1.8723457 12.354345 -5.049141 -5.150977 -0.069442794 -0.7698245 1.9789592 5.042612 3.5934038 4.9211073 4.2634606 9.084793 -2.589538 -1.1923113 -3.8406386 1.1260245 1.241766 -4.7709627 -3.0334313 -3.2311614 7.9279404 -4.3245163 -1.0118896 4.0069513 9.038679 0.78485394 2.8577073 0.073251456 -1.7153678 -3.8991244 -2.219074 -3.6182864 -2.3582692 -2.0560658 -1.0958589 0.09779562 -0.16372621 4.01543 1.8590299 3.3318524 -0.23465501 -5.060396 1.5507998 1.1903101 0.94526255 2.0631332 -2.8610501 4.3853335 -4.7594275 0.48763627 -6.224432 8.812541 6.0850315 6.712737 0.3859381 -3.3483624 0.8793776 -1.5469139 -2.0109825 -3.4754698 -0.778192 0.26961213 14.273696 -2.768275 -3.2844057 -5.907703 2.374253 0.65189344 0.31799537 -1.940062 2.5329194 -4.37434 -4.417731 4.4738617 1.0661013 -0.91245466 -4.137783 -3.3194733 -0.8784441 3.4621613 2.331287 -6.987935 2.1277244 8.114254 -6.9839334 -2.5278945 -8.6266165 -1.9514557 6.254405 -3.4180396 2.386181 3.6339242 -0.25586528 8.828811 5.534376 -2.3054223 -6.3223863 -1.6111147 8.573878 -13.770864 10.079848 8.0559635 -0.8764855 4.5301046 9.354369 -4.1681466 -7.7791963 5.4246078 5.8476496 5.0445805 -3.5307772 -5.4216757 5.0757337 5.100342 -3.1440527 2.9466586 1.1213624 3.3874447 11.180198 -12.576882 -3.2767174 7.643697 -8.36669 2.293358 8.723958 -2.9780724 -7.340987 2.6704879 -3.5967429 1.4726249 3.4830275 4.2346096 6.553039 -6.9620504 -4.536109 -2.287557 -5.542167 -3.6026907 10.710791 -1.7156618 8.893399 6.693013 -6.0004153 0.14548591 3.4993327 2.1464858 6.3552017 -2.616148 2.192069 -4.7821493 9.466934 -0.4175144 -8.760637 -3.3277178 6.6446815 -0.12013096 -6.4100237 -3.244065 3.9599347 2.745718 -6.397836 1.8506695 -1.4333347 1.0571241 8.544903 1.3142235 -1.2940631 -1.202669 -2.3233724 -2.047836 3.300218 1.8674073 1.550585 1.8229458 -2.449359 -7.440145 1.6311707 4.1239824 2.110795 -0.5904762 -2.3248758 -2.5891285 4.5652347 2.892583 -5.6633153 3.904503 4.06011 -3.0397701 4.45081 3.3187544 -4.0048313 3.5456774 -0.42185828 -2.349237 3.8099935 -5.078781 -10.977371 -2.928218 -10.995755 1.003399 4.9019094 -1.2045517 1.5730816 -0.6316693 1.459089 11.142028 0.5261525 -5.5786085 -3.1865222 0.6074488 0.84894913 1.3217425 -1.6667011 -0.77966166 3.6060717 -2.4107726 1.1151972 -2.246966 1.326167 -0.7855369 3.6313834 -0.1268571 -5.384682 5.2050314 1.3703932 6.047925 8.432319 -1.4553368 -6.331066 -1.2395028 5.1957307 -7.7028704 -0.7044364 -7.2098355 0.36067614 -4.2972975 -5.6644645 -0.96129036 -1.123828 -0.54638904 -0.9458817 0.3363475 0.75315297 1.3473563 0.4330449 -2.8999848 3.548221 3.656402 11.640671 -0.045129016 1.5383203 1.237483 3.2097306 0.7485551 -7.495278 -7.7793813 -6.28588 5.0796113 7.0470977 -1.5787214 4.9153447 -2.404508 5.5530376 2.2395725 0.5386325 3.429298 8.105214 -1.4348422 6.709964 -6.41311 0.90088993 3.4131389 1.2792965 6.480478	Florbetaben ((18)F) is a member of the class of stilbenoids in which the para-hydrogens of stilbene are replaced by methylamino and 2-{2-[2-((18)F)fluoroethoxy]ethoxy}ethoxy) groups. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease. It has a role as a radioactive imaging agent. It is a stilbenoid, a substituted aniline, a secondary amino compound, a (18)F radiopharmaceutical, a polyether and an aromatic ether.
45266793	9.404718 10.675038 4.604319 -25.47342 8.547424 -15.500647 -7.9541726 22.943624 -20.613083 11.862003 16.215965 -36.614662 1.839889 -12.768349 -9.167693 -12.840697 -9.898177 20.34263 -29.934547 -4.369187 -22.207834 -14.3902645 -2.0600371 -50.308716 -8.744007 34.954693 2.0346622 31.181036 -21.095108 -17.792076 5.3951764 -17.836845 -2.7568724 20.90531 23.166433 19.425425 -24.359522 52.14352 -12.405007 27.845425 -10.64582 -35.926144 -0.6684209 -5.5082817 -36.223103 -2.2767289 -11.776982 12.203015 -2.5266278 24.886656 23.645273 12.419512 19.497355 19.714436 18.178806 -27.096571 6.4594283 -3.7470987 4.1444674 -9.895915 -8.971636 -41.355507 3.416811 47.63785 24.894213 -0.20167789 -3.869888 -2.7257152 10.091299 -8.831568 -2.9078622 -7.563967 -14.809912 22.391258 -6.00352 -0.82179433 -1.1937985 20.580175 3.939411 4.758173 -26.86802 -6.797259 2.518152 26.381712 8.4638 -3.895562 14.924578 10.2746525 45.081947 -21.677076 11.679013 25.819569 21.278063 -6.4210186 2.622938 -2.5723557 1.8822837 -1.074749 17.459383 29.724295 19.776026 19.232864 -19.48577 -2.1109622 -29.939526 20.486952 4.259809 8.457891 12.992165 35.932873 -16.014103 21.942682 -27.979475 -4.383985 7.182488 -6.4283266 -2.1159232 14.432816 23.390293 37.273647 40.89144 18.000452 -30.066307 -1.7214348 11.642954 -51.261528 25.573233 38.616646 4.694808 18.951221 44.34896 -27.075193 -14.296618 14.699545 23.982704 -10.553699 20.669287 13.518927 48.371735 -7.396526 -27.252378 5.23307 3.0067928 19.180954 38.489285 -52.41441 -19.756186 38.65065 -27.445026 5.682601 10.838118 -1.4700038 -23.38723 9.851677 -19.905825 13.304868 23.577873 37.08502 51.253067 0.71560025 -34.656597 8.194235 -21.800669 -29.18076 25.011576 5.896576 20.297604 35.075798 -15.322555 26.514278 11.610096 31.45479 -6.925492 2.9358466 -11.207746 -4.9179626 47.67855 20.752087 -49.338398 -51.585125 5.423478 5.685961 -17.231802 5.2661524 28.415585 17.453798 -6.275476 1.3301039 22.87391 36.52565 8.258705 46.54353 -13.48044 -3.4737895 -3.7490337 6.280937 -0.059892565 27.313192 20.445032 5.969323 -26.713535 -3.1511202 13.487248 12.66453 7.5930195 -33.052586 3.7361536 2.138845 -0.34765267 1.8541765 -13.4214 -5.166047 19.878517 -34.78627 1.0210749 -4.4785557 -28.85203 -6.29955 31.05833 -16.082106 -12.38813 18.630575 -19.52198 16.330257 -67.73449 6.798814 -20.58117 0.6171649 -26.76913 31.680317 -1.305994 6.2386794 -23.042908 -14.412429 2.4428859 1.1365608 40.83142 2.991983 -13.515221 6.149169 -6.605083 -14.380158 11.509442 -7.4845066 11.819837 13.133263 9.7648325 -11.282386 -15.156224 25.184958 22.59533 -4.502219 -6.4867735 12.223819 3.4157333 -9.28432 20.883951 -30.008657 -27.585659 -14.059092 4.034061 -21.686546 -1.7157465 -15.367277 19.21409 -0.117840976 2.153566 -28.432402 28.523073 -12.512792 -21.409275 -16.74611 2.1193635 7.7352376 3.582112 38.370083 -16.386795 -18.562466 25.0113 -18.924366 -20.854858 -7.485398 -11.024843 -10.537323 32.159084 12.059085 3.4633148 -1.0907993 24.862669 21.749237 28.829594 7.843254 21.739552 -0.6850417 10.136496 -29.39488 23.77237 -4.352766 16.59045 21.428694	Keto mycolic acid is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of tetracosanoic acid substituted at position 2 by a 1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]octadecyl group. It has a role as an epitope. It is a conjugate acid of a keto mycolate.
136234290	4.002882 13.445722 1.4525583 -0.15184028 2.0848224 -15.080896 -0.73173463 10.238131 9.555822 5.0878406 8.395347 -10.02954 -4.2973576 10.873089 3.036428 -5.9522276 2.1046739 -1.8499148 -20.883404 8.629018 -12.341879 -10.989131 -13.970626 -4.963895 -11.433677 1.9089043 -3.2025328 7.0698757 -1.456115 -9.440583 -1.2107737 -0.3193514 4.1440797 7.2072835 14.717767 2.0886 1.7286708 7.310053 2.1077352 -2.9972336 -7.6925015 2.1656904 -2.4948456 -5.2961617 -8.170793 2.8117995 5.7155237 0.24402452 -1.2515223 1.6471794 14.449238 -4.963986 7.0810537 6.26191 10.719983 -4.3542957 -1.4543918 -4.912695 -9.042922 -5.0249033 2.4077172 -3.2215488 3.6161752 4.6467123 -4.082196 1.835302 3.337852 3.4984286 2.9633849 -1.6297224 1.6417061 3.4077253 -12.006375 0.9891998 -1.8547481 0.22032103 -11.940783 8.398433 3.6392448 4.193321 -3.4581451 -9.235776 0.050900977 2.8499882 -1.9404935 -0.19692379 10.60554 5.52085 7.3869996 -6.145243 -3.1722019 -2.5098903 2.7400813 -1.8350508 -6.752531 1.2097733 10.337883 -2.188812 2.502892 0.055902716 5.2867866 2.7486677 -10.967266 -0.22229859 2.3848047 -3.0078034 4.9451017 -1.3980708 4.055484 10.520999 -9.919201 -1.6732832 -2.4910448 -1.9508688 14.63996 0.2695904 -0.45437858 -3.272817 11.705052 6.8026586 12.225911 -2.0334606 -21.140444 -0.7235135 7.14481 -12.628642 18.064556 9.093667 -1.0492527 10.928673 5.6529226 1.3295606 -12.724796 10.213151 19.210432 2.9021263 10.564289 -1.4099076 14.003653 11.047931 2.3844998 -2.8728118 1.8438327 9.100641 17.270756 -6.1123586 -3.126778 18.38297 -11.682715 0.828172 11.446976 3.1391494 -19.1258 -2.6150856 -1.7733909 4.4458756 13.926524 10.771658 9.399897 -6.304626 -4.9920254 1.5954257 -15.465906 -3.5916307 4.8884697 -11.988169 20.05489 6.1060715 -9.497058 -0.9764794 4.739912 3.5525835 9.17778 -6.63546 1.1485908 -3.6068068 10.822143 3.2832499 9.276556 2.313527 -4.2870374 1.329797 -3.3924851 -4.9337196 5.361579 -3.8234332 -0.07582058 -1.9584451 2.253987 -4.3024178 10.589756 7.1007113 1.2062645 -0.3307954 -6.7766943 3.484956 1.587612 -4.8330283 -4.704609 -1.5490621 -4.080964 -7.3830914 8.209851 12.013894 6.0184126 4.9724813 0.7794876 -4.5636277 8.495707 9.208565 1.7328781 2.9883347 -1.7951331 6.1542044 -1.0301796 5.7334785 1.9229683 6.829948 5.935194 -0.6109394 -2.4082236 -14.368512 -5.0014014 3.0731635 -7.7435613 -10.345247 -2.3170564 -6.7484965 2.694599 -4.1913695 -2.1961062 8.1318445 0.32599515 0.64026666 -1.5060865 -0.988701 10.701276 -2.8532724 -0.13807239 -2.8523624 3.7128658 -7.76775 -5.0528684 -3.748039 7.117036 -0.99950904 3.1434417 -2.3816204 -0.13487281 -2.4036555 6.472404 3.2027447 5.0409765 2.1357627 1.9707013 8.900062 -1.2941449 -13.563824 -3.9227288 -2.6524801 -2.5257344 -2.386854 -1.5515854 2.1566584 2.1435091 -3.4635584 1.240772 1.1218203 3.4621732 -1.1393315 0.47543588 6.533218 7.196423 -3.6358306 14.216642 4.634132 5.3026276 -8.948261 0.80457294 2.489724 4.798743 -9.017285 -5.5932903 -0.21822587 7.2503204 -9.546926 -1.797941 -5.860569 3.0264869 -2.8119817 5.476247 -0.86747277 9.3887415 -5.859343 3.4907668 -6.2046547 -4.4853754 3.4434845 1.0752354 4.450753	Guanosine 5'-[beta,gamma-methylene]triphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of guanosine 5'-[beta,gamma-methylene]triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of a guanosine 5'-[beta,gamma-methylene]triphosphate.
88656	-4.2752447 6.8492017 -1.7409871 -3.5287018 2.5204716 -10.763773 -5.881923 3.93548 -5.7790694 0.6660995 4.969535 -6.5087442 3.1205442 6.4558825 4.102879 -2.809586 2.200142 2.874759 -12.257165 7.972231 -8.034934 -3.8056169 -1.0265694 -7.731607 -0.8283982 -0.58207476 0.21231705 6.7751017 -4.803164 -6.070851 -3.6085806 -3.2352643 4.765477 2.198939 0.89150524 5.4662557 2.7841933 4.9722786 -1.0543445 5.847708 -2.11913 1.3727247 0.98042095 -3.5670147 -6.3496046 -3.013408 6.7373924 0.19380045 -2.443148 5.1716714 7.0237584 2.4690669 2.8883994 4.24023 -0.26228303 -4.4399323 -1.4129428 -5.605044 -5.8242545 -1.6323628 -4.430809 0.08845695 3.273717 2.4388354 -5.6339087 6.156798 -2.3895693 1.0623066 -1.1765676 2.395822 -0.6481155 7.361195 -4.076877 -0.7105787 -3.1570435 0.5464386 -5.4478374 3.503233 4.496683 12.259672 -0.16965523 -2.3465803 1.018613 3.288366 -2.0305185 -1.3422596 4.8882484 -0.59893304 6.0814147 -0.276053 -1.3594441 -3.3218608 -2.2771916 2.8598998 0.0769054 1.7791083 -1.7559063 0.058310557 -12.138194 -0.52230704 -2.6744215 -0.7480862 -7.600595 -6.186825 5.511439 -2.8023295 3.4933665 -5.8270483 0.27532026 3.0088913 -1.030272 -10.125748 -7.2944665 -0.63544595 7.257811 -6.3694096 8.750989 3.689037 3.0103042 9.406624 2.0801203 -1.7846783 -9.116612 0.39950162 10.567403 -8.672851 7.0235763 9.182316 2.169367 3.3458445 13.656664 -0.1495547 -10.673947 5.169756 10.784655 2.3569095 -4.732446 -9.843098 5.6730347 7.6156044 -4.326778 -0.68667483 1.9065931 8.461182 15.365731 -9.927568 -0.78000206 1.7948022 -10.33511 4.1566815 10.445429 -3.2663438 -16.618664 2.0668647 -2.0746615 -0.31861365 8.169362 0.23506755 3.880073 -10.227802 -3.7496772 1.7957939 -4.131199 -9.081461 6.0067606 -8.971842 12.594391 4.1614084 -2.6510189 -3.1432252 -5.4890933 0.74446684 7.03346 -2.4404027 3.980224 -5.598585 8.6971245 3.0084276 -8.879635 -8.482169 14.466782 -3.0780535 -5.6984267 -0.45151228 9.68685 0.31042886 -9.463063 4.3016896 -0.27098042 1.4208137 13.625382 1.290013 0.65611726 -5.6619477 -8.084392 1.1548128 5.105228 0.26916885 -2.1804132 -4.489089 -0.62338907 -14.69066 4.2286363 1.2805355 -0.287746 1.1569237 4.2505794 -0.4152615 9.90202 5.95637 -0.60711855 10.328155 1.6771967 0.080532014 8.380889 2.3815784 -7.608254 3.8005211 -0.00044531375 -4.2074304 1.1401907 -5.60213 -6.771926 -2.3021326 -13.174903 1.256751 3.0866704 -3.2368362 0.23424338 -0.9631017 0.5956133 8.866642 0.053942718 -3.1507726 -1.735084 -0.008653201 0.64928627 -0.10533035 1.694582 0.6095011 4.2930555 -6.104127 -4.3671827 -1.6528282 0.76125133 -5.940875 1.7053436 0.23866236 -5.3489285 6.1936226 4.7619905 8.269956 1.4117336 0.859066 -9.128636 0.9705253 8.026147 -9.786175 3.4952059 -5.723866 -0.81512564 -5.2347093 -7.3249636 2.9293106 -6.737812 -0.9618313 1.9341524 3.0162053 3.1270978 1.1159387 1.3734763 -0.8258405 1.9516934 12.721178 14.337281 -5.974065 5.107683 5.359096 -2.932118 -4.024843 -7.6267943 -9.352731 -7.6149287 8.951547 6.5669327 -6.2218695 5.669505 0.94534636 7.2761893 -3.4166005 7.6630344 1.6041079 8.686242 -5.3880806 1.0731374 -3.002447 1.6628522 1.1995113 3.5976214 4.8883057	Trp-Trp is a dipeptide formed from two L-tryptophan residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-tryptophan.
53477614	-0.08023016 23.915691 3.4844089 -37.31862 -0.64792544 -45.09159 -8.165551 17.52802 -14.739783 8.378894 17.84801 -31.930075 -1.8485633 -11.005942 -5.7172394 -20.591545 3.8319237 -4.9908657 -39.825996 23.191832 -33.395615 -27.474777 -20.023912 -36.400826 -18.108648 14.733636 23.696089 23.82313 -16.352879 -30.69271 2.1109133 -16.611324 1.723975 33.169334 22.839436 19.730762 -3.5982428 26.329481 1.2034454 36.625984 -18.877974 -4.216449 -5.1207 -3.1077836 -41.96414 -2.5493035 0.62022096 12.162703 -12.869723 34.554596 27.641775 11.374878 8.276318 18.592815 24.659136 -5.4247274 17.952215 9.443422 -5.778153 -13.555902 -0.1678138 -20.22464 26.899395 21.643116 -20.561789 15.921268 20.194904 10.952271 2.5175083 0.6165477 4.0857925 26.691444 -33.843758 5.5333633 -15.830894 -4.2281885 -25.939585 7.1394324 6.553024 28.230259 -37.278873 -24.221123 -14.111991 28.561974 23.031696 -19.484838 5.096396 17.877771 34.03116 -4.7438297 -4.033255 0.34758848 -4.5331836 21.318403 -4.473986 4.879028 4.932772 -3.4342299 -16.771788 9.333616 15.842178 7.247407 -25.938505 -17.72653 3.3836894 -8.015725 -14.920258 -2.2396977 -2.8421383 30.405436 -28.661173 -14.954868 -24.491121 5.318031 17.372442 -17.237812 3.4988978 24.223331 13.428794 30.651827 20.31765 -0.89462936 -24.403046 -2.685863 21.040668 -42.434097 47.427883 44.678608 -10.439097 17.801668 42.41814 3.6525767 -31.113642 35.001648 37.169624 -8.793915 -6.685527 -4.882711 57.13738 6.355565 -8.800561 -12.954877 12.639464 29.925894 44.45348 -47.69594 -12.727038 31.37229 -34.270336 1.8652695 16.374136 -3.0133207 -24.257553 13.4739275 -5.7377024 0.98325264 36.551353 23.038382 39.81761 -19.192474 -48.632404 1.1691288 -21.187334 -28.097204 13.547961 -28.28221 56.820732 20.291216 -25.964046 1.7596486 -9.93659 24.036293 14.441446 3.8664489 -2.772896 -15.285474 49.419865 42.285152 -46.128525 -48.454075 22.917757 -4.866801 -25.2264 17.21556 27.795391 13.627719 -9.149374 1.1258438 14.96339 25.767365 35.113163 28.50449 8.407281 -17.550108 -13.203102 7.1030807 17.4214 16.05447 9.187657 -5.253769 -16.54127 -15.814717 12.9443035 27.40563 -1.2662764 -11.042513 18.316515 14.831288 18.510067 22.934048 7.8162727 2.7248545 1.6618128 -10.573419 11.092292 16.761374 -31.076473 -5.7731576 16.702808 -0.99847937 4.4579916 11.956179 -21.574364 14.627544 -41.08436 0.8173043 -13.603207 12.561845 -26.334469 21.363499 -0.8808998 9.145651 -30.719387 -14.6896305 12.677062 12.6274395 26.376247 -1.4540634 -10.688111 0.3146002 10.606653 1.2258438 -5.5209866 -5.7577825 12.6744175 -14.403626 -2.109871 -8.011243 -23.096966 12.280769 37.317432 15.166552 -3.139115 16.100317 -10.378727 4.976433 33.12285 -20.87882 3.5537322 -7.493931 3.2640243 -28.52365 -7.3425245 0.8600189 7.01904 2.1638486 15.977593 16.754341 31.891668 -15.622431 -9.954147 1.2677283 13.583209 18.272339 38.771744 1.3059433 -7.803028 -2.2505493 -7.5493293 -2.9808714 -23.974195 0.23105195 -1.7037799 10.119297 33.023937 -3.6456068 -0.41486394 1.0836568 22.439848 -7.717025 42.74949 -9.082113 32.873047 -14.344 -5.177307 -39.331882 5.9806433 -0.11161402 20.648252 18.030094	Ile-Ala-GlyPsi[(E)-CH=CH]Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi[(E)-CH=CH]Phe tetrapeptoid unit attached to the amino terminus.
134716599	1.282173 4.7924733 -5.681016 -0.6199027 -2.7251515 1.8674448 -4.2812014 2.0558295 -0.012808718 3.4817305 4.2143445 -5.42503 0.30390882 14.017718 2.715081 -3.027753 5.972329 -2.4180698 -8.889666 5.3406744 -4.2128415 -4.2077727 -2.6082382 -0.92765415 -2.980242 2.0962632 -1.080119 6.345022 0.08083467 -6.035929 -0.6539338 0.81605995 2.3013315 6.780392 2.8738956 2.714914 3.3421028 1.7081784 -2.1243312 -2.4234061 -0.74582785 2.983952 4.1328626 -5.974077 -2.5698047 -1.710986 4.885361 -3.907919 2.333971 0.5643157 4.781486 -3.3475869 2.7365165 1.978473 0.62292707 1.4656663 -1.0149603 -4.8775883 -2.392738 -1.0288849 3.0999763 -1.4786102 -1.446726 2.0236435 -2.199578 0.42991352 -0.621495 4.7105 -0.61272365 -0.6228089 -0.51940864 2.2381601 -4.8804274 -3.9486163 -0.7964549 -2.1132805 -2.397637 5.010391 6.890824 4.2592278 2.456719 -1.0798401 2.9934943 3.7361448 -0.051840764 -1.9476632 3.3252985 -2.9613864 7.735782 -4.5024676 -5.164665 -2.1646276 2.7203352 -1.747081 -1.6249403 4.699835 3.1313586 2.4468048 -1.845034 1.020201 0.56174123 -7.991485 -3.0723252 1.213192 2.706873 2.110424 2.5655835 -2.6462777 -0.21958119 3.287846 -3.120414 2.468755 -2.2904303 -4.8382635 2.658935 -2.5615847 0.7070465 -0.46566927 1.196516 3.7392533 2.3201265 -1.0327288 -2.519263 -0.099076286 2.4471722 -7.7891893 7.189059 1.2243676 0.032490604 5.6691837 5.52008 -0.1552966 -7.8591275 -0.0072583705 7.4991603 2.4388182 2.8648992 0.6978025 4.1798143 7.279824 -1.8946363 2.0553262 -2.347097 1.9767637 5.64071 -5.880845 -3.903779 3.7499986 -4.7123027 0.52204823 1.1064824 -4.485086 -9.711082 2.4351919 -2.1155045 -2.8598537 4.284529 4.223683 -0.14824808 -6.422813 0.13461198 0.84773153 -3.991191 -0.26045915 0.94958854 -3.1826496 6.426299 3.2395298 -3.2366688 -0.1943709 -0.38319165 0.89880884 4.931945 1.3743178 1.2975333 -4.5176263 3.2501311 3.7135189 0.34101272 2.61406 3.4756627 3.1053555 -3.5595076 -4.025673 1.9579358 -1.6274874 -8.632346 4.970147 1.1525971 1.869718 6.8875856 2.8707883 -0.6894375 -3.1143358 0.28429583 -3.7435818 0.3721506 -3.282308 0.38378096 2.4304254 2.8130608 -3.38687 0.5393222 2.3840907 -1.2775836 2.914467 -0.51793647 -5.311615 4.2854695 2.6172009 -0.06911037 6.687118 3.287067 1.9728856 4.131844 0.979173 -1.04637 5.884288 -2.8749523 -1.3968812 2.8041618 -8.140166 -3.4300308 -3.0985498 -5.2462745 -3.2788339 3.1680875 -2.975081 2.8188295 -3.4083004 4.3284383 9.383755 3.321367 -4.86984 0.58189344 -0.44170734 -2.2638416 1.9220672 1.3010316 -2.7582872 0.04727362 -4.6628237 -5.2498903 3.2083411 -2.9813597 -3.019342 5.3114 1.743472 -5.2917767 -3.0989172 1.0107328 4.7944107 5.704995 1.7014472 -1.0523127 1.98654 2.8737366 -1.2590547 -0.12620862 -5.481627 -2.7161992 0.15597385 -6.371991 2.3112078 -5.8350673 -0.038829908 0.7465091 -1.4686717 -1.379298 1.9039694 0.09631063 -0.24951556 1.0719515 3.0198088 4.7424097 -7.2046375 2.1836727 4.998073 0.73676 -2.9843307 -5.9312277 -1.749087 -4.4532638 5.7421227 3.449977 -3.5231557 -3.2455323 1.5421687 1.7502973 2.4250934 -0.5473107 0.31349397 6.352417 -2.7094154 0.50268734 -6.8177657 1.5822941 3.539775 -1.6696761 3.1305285	BODIPY 493/503 is a BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton is substituted at positions 1, 3, 5, 7, and 8 by methyl groups. It is used as a stain for neutral lipds and as a tracer for oil and other nonpolar lipids.
21954611	1.2254746 1.4392209 1.214183 -3.195373 -4.3476925 -4.2592044 -0.12753786 0.9897718 -1.8244622 2.0855367 3.7939322 -2.7799683 0.9832523 -1.0782149 -0.6209666 -2.6836424 -0.38057914 -1.2905451 -2.6104834 1.3879719 -3.5962346 -3.6561964 -1.8825607 -3.7994561 -2.6740735 0.3666308 2.2440233 5.131799 -1.6589478 -3.586926 -1.6988926 -3.4737866 -0.34886092 2.5866427 3.7682161 1.9314821 -0.48134717 1.5309033 0.24636202 4.8330684 -1.301607 0.055904508 0.30095366 -1.3945961 -1.6703777 0.9471799 0.81707937 -0.6395142 -1.4103496 0.2785806 5.0593653 -0.40696007 1.2937897 3.0315778 1.9424442 0.87040764 1.3698835 -0.7008344 -0.7780694 -0.9299784 0.7661417 -1.6478932 -0.17875141 2.381761 -1.9672514 2.0672019 2.898951 1.3024244 1.9480822 -1.8258411 1.6639264 3.4031415 -5.0603127 -2.3049686 -3.1339366 -2.319132 -3.9425764 0.57147485 0.39669088 2.213596 -2.1880338 -2.2579195 -2.0758464 1.1607146 2.0718248 -2.0506258 -2.4543438 1.3970059 1.3987653 0.65769124 -1.0316952 0.5215602 -0.38532966 2.4361002 -2.150798 2.0701377 1.6606227 -0.45203385 -2.235459 -0.3284324 2.19124 -2.4163556 -1.3959681 -1.7744526 -2.1122293 -0.7493617 -2.034827 -1.9273902 -0.071571216 1.9488893 -0.5677795 -1.4286366 -3.2890303 -0.32798457 1.2520576 0.1365405 0.97175086 1.1540556 1.2675748 1.9422507 2.118748 -1.5563275 0.19444066 -0.8818715 0.10494207 -3.2336075 4.1726737 3.4792933 -0.1309739 0.23333317 2.618239 -0.9944328 -4.4876103 2.0512607 1.1028004 1.2481332 -0.048028246 -0.38432616 5.3963246 0.81505257 -0.4970972 -0.094217405 -1.9615898 2.783861 3.2056956 -5.6510015 -0.6514935 1.7144922 1.0988088 -0.35313308 -1.8398447 -0.32599378 -3.1636744 0.0073795244 2.2693174 -1.0732955 1.6880488 0.96940583 2.0859 -1.1534166 -4.0969815 1.8154665 0.7881755 -2.9883158 -0.16769204 -3.1963975 3.07396 3.2150922 -3.2272053 0.5171386 -0.62087655 3.3203611 0.27067268 1.6939254 -0.5620032 -1.8647355 2.1618114 3.4897242 -0.28713527 -3.9121466 2.923027 -0.37682858 -3.0603333 1.0382066 -0.19456202 -0.7302531 -3.7657428 2.3401854 0.28048474 2.1237051 2.9715176 4.167707 1.7213417 -0.82246995 -1.6301346 -0.2763086 3.5819073 0.6382454 0.457777 -0.22966693 -2.9392347 0.6300385 0.8509075 4.0914392 -1.5104203 -1.1451217 3.1904862 0.2617069 2.3416367 1.6770805 -0.72380364 -1.0681205 -0.35320795 -0.48928657 2.7432249 -0.7165563 -2.2432108 -1.9338335 1.8887368 1.8781973 0.7154647 1.5956588 -3.4164839 1.456494 -4.192557 0.9154042 0.77131146 1.7624114 -2.233271 1.1931546 1.1474099 2.9999862 -2.505682 -1.5340961 2.2808642 -0.93122923 1.1321688 -2.2705297 -1.4911516 -0.9987058 0.9556824 1.3977534 -0.7354964 -0.88714486 1.3665737 -1.144385 -0.25965327 1.8863583 -2.1971636 -0.7447682 2.8173883 0.850896 -0.8610331 0.7370787 -0.77382684 0.04054178 2.1040146 -0.7783481 1.1405995 -1.0345051 0.77159786 -2.4540627 -0.2641039 -0.58958 -0.7994003 2.2430277 0.86318904 0.9126761 2.0870798 -1.6829925 -0.56371063 -0.47463247 3.0910153 3.9877505 1.6458219 -0.02264601 2.2262385 0.38810655 -1.6525142 -0.82154083 -3.4977334 1.7494056 -1.6541098 -0.38503838 1.3918808 -0.092347175 -0.04792224 -0.15989989 0.505678 0.6382298 6.06673 1.0337558 1.697915 -2.6009054 -1.1453108 -3.6271882 -1.1680685 0.38335806 3.0944576 1.52564	2-isopropylmaleate(2-) is dicarboxylate anion of 2-isopropylmaleic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-isopropylmaleic acid.
91828204	0.71204567 3.445307 -0.2139083 -1.328945 -1.9155614 -2.9157228 -2.9530714 0.5179082 -3.512067 2.7312224 5.0262003 -2.53127 2.3965073 2.8533769 0.29558474 -1.1115562 0.8733315 1.4343649 -5.538588 1.2924601 -2.017988 -0.7421189 -0.8386305 -2.6242135 -3.7600074 0.2125121 1.136178 5.6885247 -1.8923397 -2.1069639 -0.5728223 -1.8759627 -2.4804862 1.6975436 5.4181147 2.9517472 0.102747954 1.3567812 -0.11852266 0.6070977 1.412291 -2.4936852 -1.3927224 -1.433714 -2.8184214 0.14244688 0.49764898 0.06882241 -0.32521397 1.172162 3.6052284 0.93268174 2.0327895 1.0120907 0.82906026 -1.1203344 -1.1270022 -0.2777667 -0.07811621 -1.3877888 -0.5913162 -2.9467084 0.2575376 4.581031 -0.13430117 1.2072268 2.5356908 0.5125809 2.9918427 -2.9569733 1.7127227 1.5307623 -2.5693774 0.5598482 -0.7588125 0.5628394 -3.794541 4.077265 1.5533063 2.4194882 -1.8076793 0.4409266 0.9678688 3.4472594 0.67491156 -1.5238736 0.58823895 -0.25938737 5.5443745 -2.2400823 0.21535963 0.83724827 2.2277746 -0.42060715 -1.8881425 1.4317517 0.15667237 -0.03221152 0.53289384 0.5399738 2.2533958 -0.5110121 -1.8264468 -1.5781568 -2.1766796 0.9015126 -0.5323265 -0.027655005 0.49924743 1.8877527 -2.1612158 -2.0682297 -5.3936234 -1.5913008 -0.99282664 1.1296902 -3.2211328 2.0145204 1.817672 2.8003292 3.3238463 0.32541484 0.5086915 -0.026968487 2.0871139 -6.74839 4.738207 4.35083 -0.88121283 1.922928 3.6972551 -2.2558134 -2.7581296 1.3969885 2.0266817 -1.1990238 0.14074534 0.33879623 4.5131474 1.4058733 -0.5787606 0.31708294 0.1459684 2.1863465 3.5477927 -5.760675 -0.5685303 3.1467633 -2.2733483 -1.1436636 -0.7300774 -0.6979052 -4.856083 1.6907881 1.3274251 -0.8315467 -0.075493574 3.5742683 4.629246 -1.4560654 -3.2398152 3.3877761 0.0048008263 -2.8751144 2.2537627 0.23332162 1.6032332 3.1883028 -1.3912519 1.0179408 0.40872744 4.808866 -1.1985515 0.4063086 -1.6191733 -0.33585626 4.8501415 1.3396893 -1.6014792 -2.8810022 0.72519934 0.6913643 -2.9513783 -0.8273227 2.3916528 0.59252286 -2.3448534 0.41092345 1.2572649 1.7751029 1.3943317 5.23883 1.2016196 -2.1060417 1.070844 1.3956596 2.2853594 0.66341686 1.7208784 1.6919341 -0.5699612 0.43752208 1.0751737 0.8880349 1.1546372 -0.2692137 0.38723224 -2.0914812 1.5587881 -0.7081259 -0.49898508 -0.12397641 1.7941754 -2.4698126 -0.060601577 -0.9370919 1.3971429 -1.4417466 2.5450387 -0.6634098 -1.0351455 2.3357942 -1.1731696 1.6746916 -4.6587257 1.5279188 -2.433811 -0.2992419 -1.8085625 2.2071319 1.5134903 1.0173471 0.8383933 -2.1582494 2.9460604 -1.2419928 2.0236573 -2.0468142 -2.3090847 -2.970036 -1.8668776 0.29355833 1.639587 -2.392514 0.9644832 1.5425286 -1.712551 -0.40333432 -1.5986702 2.7311769 1.2317947 1.122825 0.707345 0.6686059 1.053556 -1.9711949 2.2134218 -1.5747657 -1.7299328 0.56084394 1.6433344 -1.1415105 -1.1908582 -2.686429 0.746423 1.4060133 3.3013227 -0.24398813 2.592113 -0.39852244 -1.4584566 -1.7271075 -0.16321002 0.21234953 0.789917 3.1666172 1.0694035 0.96228653 2.2381608 -1.5436238 -3.6658638 2.0311518 -2.647684 1.7159888 3.4082713 2.0071135 -0.9650624 -1.0693066 2.492511 3.0504043 1.9648799 1.786775 1.8742845 -1.4783038 0.5924588 -0.3015626 -0.95372933 0.7930962 0.32852805 0.5821333	3-methyl-4-{[(1Z)-prop-1-en-1-yl]oxy}butanal is an olefinic compound that is butanal substituted by a methyl group at position 3 and a [(1Z)-prop-1-en-1-yl]oxy group at position 4 respectively. It has a role as a metabolite. It is an aldehyde, an ether and an olefinic compound.
57783234	7.9905295 12.401969 5.9084044 -18.716627 3.3070266 -9.849241 -9.829351 13.0390415 -15.554317 11.210866 17.573978 -17.815052 6.906555 -6.921467 -3.392982 -10.814282 0.5087364 17.940996 -23.851023 -2.5760732 -10.194076 -5.504913 2.7211578 -32.377777 -7.818815 18.284904 1.1697241 25.976988 -15.922866 -14.181598 2.573844 -12.665795 -4.7906156 14.235495 21.773172 15.131417 -11.184515 34.80421 -5.3624625 16.64642 -3.5050662 -24.195839 -3.0045056 -7.849449 -25.48558 1.6191747 -5.6753917 8.365628 -3.2636473 15.366657 19.077461 10.781902 16.511797 13.819915 10.460692 -20.088522 1.9274439 -3.2941887 1.3344223 -9.2629595 -4.3399196 -27.128796 0.227334 33.61795 15.974164 2.3315787 -0.46893495 -5.2833915 12.960786 -8.394718 1.2726774 -4.9066067 -12.336996 14.712229 -5.7926073 3.9974573 -4.3823757 18.355537 6.619578 4.182305 -16.838638 -1.7915709 2.6055992 19.523415 4.625335 -0.3681161 6.898596 7.63601 33.253967 -18.907652 7.252496 15.456491 18.281298 -4.9068947 -0.31899732 -4.2006607 4.406353 -0.91993135 15.652753 18.291185 13.455171 10.884049 -13.030215 -2.2415564 -24.143106 14.476758 5.064954 1.005727 10.314717 24.171162 -12.39713 13.210169 -24.973936 -5.5098386 0.8016263 1.0254235 -8.866668 11.284889 16.5346 24.992577 32.473957 7.596443 -10.244529 -1.1861063 13.651121 -44.228996 20.360628 30.66119 0.8866916 20.757696 30.793127 -20.806517 -10.002021 11.396001 19.34924 -7.557084 10.243669 7.634611 33.599644 2.7801726 -17.520922 3.224249 1.4433018 11.186943 26.929222 -41.25535 -12.383357 28.18397 -23.789446 1.8375232 5.112471 -0.25281936 -18.864637 7.3941245 -12.72698 9.443959 12.316034 27.405844 40.21675 -4.030461 -28.695633 7.8152375 -13.488753 -19.00662 21.544102 3.1865883 12.4776945 25.95137 -13.455918 20.35422 12.058562 22.091816 -4.667675 4.0386524 -6.3127246 -0.9839866 35.13192 11.251309 -30.792187 -30.44265 2.9975028 5.0866838 -11.533183 2.8892465 18.611462 12.539259 -6.1390166 1.508944 13.620287 22.214884 3.5674176 34.66196 -5.9567146 -2.4038918 1.0300248 4.460813 5.563197 17.538124 14.184762 6.429084 -16.524252 -0.35594243 8.455441 7.165431 5.917457 -18.872799 1.8606055 -1.4425297 0.91111445 0.9772878 -14.133106 -0.8517194 15.127146 -26.539688 2.0953014 -5.1812716 -13.747946 -7.407009 24.03579 -9.322262 -9.07393 19.763855 -15.357447 13.029441 -48.63897 8.353971 -14.760871 -0.24756831 -16.020939 17.771141 4.47795 5.608957 -11.97546 -14.39827 3.7207208 2.3020208 31.390417 -1.6894811 -13.584665 -1.6140177 -3.5771043 -6.5162296 8.956555 -7.02583 6.1802936 10.503316 5.3122444 -5.196645 -10.704154 24.989721 16.631426 -3.3801272 -2.5556455 3.6272297 5.9771795 -9.416657 18.714243 -19.474209 -18.113653 -11.720601 6.45791 -14.773817 -3.3928788 -11.86111 15.813856 0.46278995 3.0122213 -15.546826 19.945374 -8.896967 -14.239842 -10.709106 3.4839332 6.352939 1.0234281 33.006554 -10.009816 -10.175701 20.817526 -11.744261 -14.8265505 1.0038965 -9.885246 -5.6722403 22.892588 14.911542 4.953905 -7.8899736 17.365095 17.540224 19.367998 7.536136 15.865882 -0.91142315 12.783394 -15.01782 14.45226 0.36222166 7.6861725 12.437182	1-[(9Z)-octadecenyl]-2,3-dioleoylglycerol is a 1-alkyl-2,3-diacylglycerol in which the alkyl group is specified as (9Z)-octadecenyl while the two acyl groups are both oleoyl.
10031682	3.0336764 7.563905 -0.58810246 -6.1073065 -4.844605 -10.895871 -8.832511 3.714262 2.65811 7.806542 11.775184 -8.844895 -0.53934354 11.574828 5.2434745 -4.0444994 14.003396 -0.32197118 -18.358713 5.479975 -4.688155 -14.128907 -5.1015844 -3.6037395 -7.754279 -0.45421043 -1.0520614 18.168457 -2.85476 -10.745091 2.170017 -3.2691948 -0.18824941 9.066831 11.4648285 2.6715324 0.3132118 8.953275 0.83451647 -1.5492808 -6.819207 7.2480116 8.829788 -10.181912 -4.081157 -4.970236 4.6901407 -0.57881737 0.81442356 10.575566 12.149275 -5.5379887 8.910809 4.725774 4.0651855 6.184204 -6.2761717 0.6849966 -6.335385 -1.5917879 4.918915 -9.582797 -2.9101112 15.688481 -4.912677 1.2437581 5.3755302 2.542819 5.480635 -0.32602078 -5.3890862 1.8356141 -11.3202 1.577123 0.019216135 -2.6691864 -12.461941 17.238878 6.924914 10.485097 -4.3306503 -2.7729378 0.5807452 8.317625 1.5077347 -5.298573 4.7866206 -3.6277769 18.955645 -6.5908775 1.2077749 -3.5969815 -2.8753145 2.5036125 -2.0788758 2.9233742 5.253566 4.510296 -3.636956 -5.892654 1.6564305 -11.931915 -10.694256 -2.5114036 4.060522 6.4041944 -2.7202141 -13.86129 -2.6128314 11.199791 -9.084015 1.0146922 -2.5464318 -3.2730155 12.188501 -5.743283 1.0535278 3.14791 9.523285 12.2484 6.8166347 0.9581259 -6.075562 -4.2835894 12.8435135 -20.330711 17.005198 9.639583 -1.8901218 10.888276 6.926753 3.0837998 -15.017998 10.297338 18.76208 9.426239 2.1939082 0.44705403 14.502976 15.25729 -5.3511186 -0.31885847 -3.850325 5.243258 13.4957075 -16.767801 -6.581353 7.7145567 -11.580509 -1.0595199 3.4774537 -1.0228826 -17.52351 2.7856948 1.2101439 0.0950979 10.173944 7.007977 13.482683 -11.760142 -12.839877 3.2953808 -6.505852 -8.760826 -1.9582615 -3.2698345 23.22172 10.616754 -15.598364 -2.3377564 6.1191587 12.046902 5.8412166 3.9767108 -3.738863 -5.2485223 6.5719814 9.471939 -5.8181725 -0.18114209 -0.024705842 1.7822268 -14.433465 -1.0368807 5.506478 -0.5651734 -11.054517 5.751578 1.5317554 2.1660933 12.115482 6.5436454 2.389459 -2.2604663 3.3332212 -4.347548 10.955526 0.51007694 -0.024002448 4.0295105 -0.28467867 -5.38177 3.3018498 12.354885 0.34565926 4.2445707 6.9392347 1.7826484 7.896121 9.981418 -1.8151731 1.5854099 -0.70064586 -7.653505 3.786542 5.033465 -2.8906188 -0.19336598 2.909523 1.6204199 4.199516 -8.043287 -12.111575 1.4269484 -8.028532 -4.198997 0.48147565 1.6352881 3.7042952 1.9607159 5.998247 9.032973 3.8048716 -5.7054005 -0.97909963 5.3030796 6.701716 -0.37570557 -7.4959474 -8.491698 -2.8019166 -1.7580944 -9.118614 2.0330586 -1.1494243 -5.2116385 4.123541 3.0754404 -9.1687565 -5.0269713 4.6838117 4.8421474 -0.894747 -2.1061428 -1.1120288 6.167162 6.330615 -8.193367 1.0696293 -4.569401 -4.582452 -2.9663994 -5.8249946 1.0475804 -5.409317 -3.2750692 -2.3968165 -0.17151919 6.4613395 0.44243687 2.91178 -6.41536 1.9328984 15.386723 15.267212 0.38208348 -0.5445373 1.2807456 0.35285136 -2.6332376 -13.981986 -6.7860694 -3.896902 8.204285 5.0475917 -5.5852923 -2.8493142 -5.7437925 11.143083 4.6190066 9.935871 -0.4262299 18.393808 -0.49808055 0.26658595 -17.194862 3.4726243 -3.9523036 3.872126 9.841798	Pyripyropene K is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an Aspergillus metabolite and an acyl-CoA:cholesterol acyltransferase 2 inhibitor. It is an acetate ester, an organic heterotetracyclic compound, a member of pyridines and a sesquiterpenoid.
444899	3.2810829 6.565198 1.077779 -5.356227 -1.4345146 -4.3222356 -5.338401 1.6801299 -9.260678 6.7687597 11.030908 -6.1841817 4.5313253 0.89783645 1.3048294 -3.5386422 4.8739347 5.845227 -10.396772 1.7326549 -0.44780916 -1.2573754 1.1928252 -9.302952 -4.2196746 5.048294 1.6080332 10.574467 -4.9815254 -5.937565 -0.23584986 -5.122333 -2.9156928 4.6753793 11.753641 7.3924837 -0.6540165 9.615877 -0.15520936 6.0195985 1.6792822 -8.861686 -1.7279047 -1.7145547 -8.545034 3.0862007 -0.29616398 1.8621453 -2.579865 4.1261463 7.501546 5.6110682 7.1588907 6.4464283 2.130251 -5.691977 -1.2928096 0.40854245 0.93171084 -4.3556247 0.4782654 -9.644578 -0.6623124 12.308095 3.039652 1.272654 1.5461036 -0.6848168 4.766645 -8.915688 4.093706 -2.1103275 -4.154126 1.8016737 -0.9961908 2.9061453 -2.505475 7.967337 4.2864156 2.0482054 -3.9074361 0.38182604 2.585587 10.666541 1.9498391 -0.90031004 -1.6509755 0.039595082 10.063195 -8.304403 2.0721917 3.761393 8.095671 -2.523253 -1.7552032 -1.1281042 -0.5940449 0.52420133 2.3318691 4.001026 3.7099245 1.4386442 -5.428786 -1.2521416 -7.7963057 6.1136155 -0.57959455 1.015454 4.535886 7.0916696 -4.4421177 2.0288727 -10.647824 -4.9185214 -1.6384457 1.8794953 -6.548911 7.5326004 6.1209636 9.072701 12.974734 0.974344 3.0668344 0.52031994 8.2017 -17.331848 8.158028 12.487905 -4.5883594 9.76958 9.744682 -7.586115 -4.266541 2.3079886 7.710101 -4.088092 3.4830737 0.406265 11.739021 4.055002 -3.394941 0.49965316 2.7220361 4.3797417 8.441335 -14.97922 -4.454156 9.49124 -7.818323 -0.52156365 -0.93612176 -2.1901107 -9.87365 2.4936445 -2.512145 1.8798331 0.7872445 8.380173 14.000532 -3.0194328 -11.00746 5.4458776 -1.618837 -5.014222 8.873424 0.84529066 2.6850028 10.080005 -3.681333 5.770452 0.99332273 6.7985363 -0.29593933 3.6259944 -0.44961452 2.3972373 11.6791935 2.883869 -7.4714556 -5.52041 0.6496272 2.1609666 -4.3466215 0.40971157 7.8509526 2.8752525 -3.9698482 -1.6369734 4.215364 6.9038525 1.9868857 10.598769 0.6189237 -1.8665978 2.3269804 5.281362 6.0631304 4.583266 6.09621 2.4787016 -1.3366494 1.8436049 2.1753047 0.36921394 2.7324011 -5.3481264 0.98092514 -4.1843724 2.629045 -1.9376017 -4.098135 2.9737186 7.0209537 -9.787324 4.676075 -4.274738 0.06642312 -7.002261 6.5279217 -4.374452 -4.2384953 9.887277 -6.425001 4.306681 -16.036318 5.097944 -7.5752325 -1.2262945 -4.8930306 5.1563144 4.691695 1.4044821 -1.5738726 -5.193558 2.2712467 0.6378768 10.062469 -2.4921951 -7.7128797 -5.291811 -2.6426203 -1.3757646 1.7171568 -1.5112683 -0.20057604 3.9137802 -1.26035 0.19199021 -4.541935 11.615485 8.71015 0.8502764 -1.7596402 1.9601783 4.129469 -5.334276 9.669758 -3.1932685 -8.612295 -5.8676805 4.359761 -5.009386 -4.013042 -3.9043434 2.2826445 2.0553563 6.306739 -4.943606 8.17239 -2.5979166 -5.279172 -2.1252017 0.46730745 2.8585947 -2.339139 12.263523 -1.5736675 1.3699942 7.2076135 -5.0429754 -7.3158255 5.78361 -2.958542 1.117473 7.046066 7.4081826 1.6239816 -4.746251 6.8445044 7.4417877 5.3248878 1.2411176 5.1659336 -1.0151672 4.1413317 -1.8574284 3.1641924 0.86094254 1.3907313 2.2912648	Arachidonic acid is a long-chain fatty acid that is a C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14. It has a role as a human metabolite, an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia galeata metabolite and a mouse metabolite. It is an icosa-5,8,11,14-tetraenoic acid, an omega-6 fatty acid and a long-chain fatty acid. It is a conjugate acid of an arachidonate. It derives from a hydride of a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene.
43233	-0.06483707 5.1841116 -1.4691871 -2.5954916 3.1613634 -4.441726 -11.798228 3.0934076 0.046889633 0.6548186 6.4847026 -5.3554745 -0.8140018 5.167802 1.9038976 0.6072589 2.8270369 2.2407272 -9.924518 3.8319302 -5.3102274 -2.5439334 -4.939878 -4.2684402 -2.201097 0.6961976 -3.8714902 6.912819 0.5225312 -5.9243865 2.408512 -2.240295 5.2238855 4.7201343 2.4346375 1.3896531 4.247699 3.3893387 1.2277602 -4.74142 -5.9867053 -0.92687035 5.309032 -3.8107939 -2.5283368 -3.2123895 5.2441425 -5.475959 -1.7176517 0.54978746 4.736206 -1.3614902 7.2965584 2.0088365 -0.5036217 4.184928 -3.6825778 -0.7010208 -4.8705134 -1.2431777 1.3805522 -2.538089 0.7709799 8.174642 -1.041755 -0.5813246 1.2913656 0.8059705 0.05865664 1.8691964 -2.037467 0.75847447 -0.16673017 -0.5582234 -1.3443997 2.1275167 -0.038508482 7.1816025 6.641677 6.3478875 2.113532 -1.4990069 3.1401436 2.3559697 -1.9920737 -2.5602417 3.21852 0.23950133 9.011983 -2.9844947 -1.3548605 -5.602392 -0.71247625 -1.1932622 -1.3813391 2.5343776 -3.4657948 1.601559 -5.719729 -0.07870275 0.26717037 -1.722965 -4.965478 -1.8423494 3.7911766 2.5021544 1.4944415 -2.1363637 -0.7216886 5.669626 -1.786109 -3.6108491 -1.020417 -4.138818 7.7110033 -3.423976 1.4375757 3.129833 3.37165 5.136264 2.8042042 -3.5108707 -6.4225526 0.47794473 5.929471 -5.116642 7.1417465 4.50002 1.7852335 2.3760376 0.17611408 0.19066249 -8.644425 6.1463923 9.54073 4.3930426 0.2540729 -2.5504742 4.6058774 3.680767 3.2673707 0.83183163 4.18889 0.8914737 3.4783125 -8.016303 -4.085179 6.3128242 -7.8875866 -0.8110617 5.1285844 -1.4005214 -5.2873273 0.42614076 1.0776556 0.04701911 4.9726987 0.71482146 2.188807 -4.0183015 0.595841 -2.5173776 -7.1143866 -2.8444803 0.09194341 -5.5624475 14.172529 3.652965 -3.6493912 -1.5200548 -1.2091283 -1.9539297 7.2832813 -4.4054074 2.7887971 -4.6035028 0.71297467 -4.4275484 -3.710855 1.3976494 1.9851829 0.50280184 -3.9226103 -2.0657806 8.206824 2.1445718 -5.0639997 2.5830734 -2.6486523 -1.8321869 12.512373 -1.8108362 -2.19341 -1.5583236 -1.0451258 -2.6225624 0.6608447 -4.6118264 0.14737658 -1.8156713 5.0260873 -3.9088173 2.263757 2.4152055 1.2465065 2.710193 1.1434522 -2.1575265 4.3483443 2.270847 -1.171238 4.678613 3.313529 1.9859762 3.814158 2.2101178 -0.58447003 0.4827904 -3.1198502 0.31100988 6.2950234 -12.653682 -6.642104 -3.6180623 -2.8484547 -0.69590014 1.9195371 -6.9394717 3.972563 -3.0250387 0.24520694 5.6286325 3.8036363 0.6999617 -0.6187065 2.53485 0.86247325 3.6531146 -3.2064927 0.83721894 1.0072051 -6.6457353 -5.9813914 4.1523237 -1.6935897 -2.0433836 5.146174 0.61954653 -7.00778 -2.4422426 4.248287 3.5274837 6.8653364 -1.1833477 -4.1780796 0.92255193 2.3789036 -3.8766685 -1.7208493 -5.8420033 -2.757975 0.9603503 -2.5018816 5.326569 -4.751694 -4.33996 -3.5430532 -0.08184409 1.729515 3.526527 1.7071221 -2.531956 0.78976774 5.5349927 13.484633 -5.8958907 1.577194 5.132074 -6.4493313 1.0086058 -5.6268396 -6.4260674 -2.8664105 5.868772 1.1050917 -2.0261905 -0.51666147 -4.9868107 1.7016073 -1.9763564 3.8162582 2.4389298 6.0404663 -4.2003164 3.4578595 -4.033103 0.8964926 2.426326 0.22134858 2.506411	Azaconazole is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups. A fungicide used mainly in ornamental crops to control canker and other diseases. Azaconazole is moderately toxic to mammals but is not expected to bioaccumulate. It is moderately toxic to birds, fish and aquatic invertebrates. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a cyclic ketal, a dioxolane, a member of triazoles, a conazole fungicide and a triazole fungicide.
91865188	85.63038 204.48744 -27.239643 3.0618045 53.404713 -194.47447 -53.211052 140.71736 137.03003 72.16167 121.71234 -166.62178 -1.7298644 233.77405 39.054718 -26.618107 79.17119 -6.1138253 -320.64706 172.42172 -108.04247 -110.99017 -186.98878 -70.12921 -130.81775 -4.996536 -27.542051 141.7328 -15.849077 -131.49911 20.129583 44.880096 35.60591 97.06326 182.35457 11.487533 30.059286 115.610916 -3.1802678 -96.441795 -57.794983 80.47445 -17.599043 -51.327908 -113.36351 -10.623323 49.74425 5.184109 18.576395 44.030178 148.5202 -89.41339 55.70652 86.130424 100.421875 -88.073425 -37.556423 -68.19494 -113.90721 -50.33576 24.12648 -28.85703 57.095493 131.90778 -78.974075 -8.455717 -10.177027 69.95962 42.623287 -0.25821438 2.6481786 14.116396 -150.17952 48.247173 -13.051345 27.11102 -172.76715 131.6501 84.7371 80.8879 -47.152573 -107.87973 60.18267 86.0309 -67.26975 -22.423378 152.71204 39.82798 124.429726 -140.40863 -41.11835 -19.580416 40.71954 11.072319 -72.49452 8.755252 110.271965 -54.494743 26.369148 -32.55803 13.992248 3.1526303 -166.4035 -4.9271784 95.4447 -5.526002 82.293495 -76.11696 4.4081025 173.84824 -121.45646 -19.859482 -32.485134 -34.004875 164.11555 -45.004234 2.961403 -1.5178881 142.27548 88.27418 145.36371 -23.308266 -261.88754 -38.63794 150.0043 -182.60776 263.17258 77.31527 -20.376516 166.77222 84.19767 26.780891 -195.48927 180.7043 277.27362 9.775097 126.86104 13.33978 145.24089 205.34099 37.635162 -36.61361 35.61074 87.97353 239.06717 -32.151684 -59.047073 235.28258 -169.47928 29.840506 151.38791 32.777164 -270.3033 -30.655304 -44.930164 57.92853 186.19966 152.28838 138.88245 -105.327354 -107.775635 -54.035366 -276.7753 -20.537725 35.988453 -131.3627 312.52206 98.53241 -105.653946 -46.25008 66.821106 -15.016359 145.27063 -75.240715 32.733704 -31.5147 152.85686 45.905823 81.754814 108.759865 -28.905722 26.186892 -0.0987378 -41.75872 129.74309 -55.051083 -5.8787565 -59.166935 15.39358 -84.90548 154.7447 14.3853445 -12.834162 -32.78173 -58.87458 86.74504 -29.339294 -76.417145 -46.237213 15.304684 12.13062 -94.31236 88.80538 104.52161 113.1904 61.248695 34.123165 -112.505135 87.68397 109.62426 58.648567 57.54109 -23.716362 121.65833 -16.67247 121.72616 38.02435 104.02612 11.967664 -80.65877 -43.91743 -229.87851 -66.08208 29.187025 -112.31605 -127.10417 -47.913963 -86.60201 67.92079 -88.15 30.504456 97.17573 4.379506 14.362407 -59.948235 21.895424 123.63855 -10.65607 -15.593314 -51.624836 47.561016 -127.290054 -64.24939 -19.34464 50.18673 -36.109856 41.77866 -78.20045 -20.498892 -24.203146 69.63237 78.85878 70.90276 -12.589469 9.661721 126.63257 -20.16037 -215.11221 -61.897125 -19.655758 -55.69267 -37.071648 -70.00678 42.248817 -13.560557 -48.236435 28.113413 17.104435 0.42450967 11.993966 40.17223 67.59346 80.90933 -61.616253 200.45032 22.406094 83.7885 -108.15158 10.081648 13.083487 54.03407 -142.7423 -74.173195 16.9585 50.04238 -147.57222 -19.070051 -82.86982 40.712654 -59.614223 -11.023973 -73.04043 183.54494 -64.02925 18.067513 -117.64732 -59.321903 28.475088 -0.74350834 45.005688	5'-TsGsTsGsGsGsTsTsAsAsGsAsCsTsTsTsTsTsAsCsC-3' is a phosphorothioate oligonucleotide consisting of five deoxyguanosine, three deoxycytidine, four deoxyadenosine and nine thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence T-G-T-G-G-G-T-T-A-A-G-A-C-T-T-T-T-T-A-C-C. It has a role as an antigen and an antisense oligonucleotide.
616765	-1.0720718 3.6836622 -0.3406937 -3.9127936 -0.20965666 -5.2553034 -7.9754753 3.320422 -2.5316963 2.66824 6.445945 -5.0075707 1.6637489 6.9337683 2.259643 -0.5321497 3.394402 1.4058762 -10.899491 2.968427 -7.2505693 -1.4531165 -1.6296781 -6.586062 -2.9648893 -0.6751621 -0.3784682 8.623483 -2.4518983 -4.1951895 0.93444365 -0.67215526 3.5592875 5.0474854 1.7916405 4.0114884 5.528801 1.0742385 -0.14819741 -0.2836279 -3.1864626 -0.69220567 1.3862891 -4.6674757 -3.6740835 -2.2946053 6.516186 -3.8737826 -1.0347391 3.2745304 5.2852945 1.3179739 5.0023794 1.8552182 1.12091 2.7860382 -0.73906446 -3.574442 -3.9529428 -2.089266 0.19429238 -3.4489884 3.1340427 5.525047 -1.0368145 -0.3070979 1.651008 -0.8662961 0.1279105 3.2163053 -2.1181092 4.113654 -2.5899436 1.8577466 -1.6382759 2.0529895 -2.57425 2.8278952 5.4716043 5.2900734 0.9059258 0.13033119 3.5813394 1.9115908 -0.9101629 -2.3336601 4.9459276 0.9456414 7.6374044 -2.7716057 -2.1916134 -6.7778316 1.3893571 0.7589072 0.7246195 3.940655 -0.9340389 3.6311226 -4.245544 0.9991063 0.26894736 0.42136365 -1.9322226 -2.6517334 1.8240848 -0.34026194 -1.5191528 0.7479102 1.1065665 5.8403263 -3.5437343 -7.2454753 -5.8302917 -5.3419876 2.8360832 -2.220861 2.8900108 3.3618577 2.2993617 4.410884 1.3255489 -2.393435 -4.5192475 0.16913636 3.8772182 -4.5423074 6.4435935 6.7148657 1.8040547 3.7056465 4.2819834 -0.25370997 -7.45447 3.2070577 5.354353 1.3359663 -2.2335835 -1.6885912 5.4697733 2.0046175 -1.737652 -1.242095 2.9839864 3.5147321 8.347173 -11.438889 -2.2866626 4.8049636 -7.7117853 1.8067232 5.4740844 -4.419962 -9.8310175 2.6831691 -0.61239344 -0.30080175 2.59298 2.475994 2.666356 -4.748894 0.56306475 0.044656955 -5.7239246 -4.7369733 0.4375279 -3.037006 12.097287 4.1072755 -2.1253555 -1.8125359 -0.06258795 0.93855184 5.246088 -2.7253633 3.1487892 -4.944916 5.2054596 -0.03512062 -5.0206566 -1.3904606 6.4134636 -1.7949076 -2.663512 -0.346639 6.5091667 -0.11967721 -4.820876 2.6794057 -1.5445755 -0.21530402 9.287458 -0.13359341 -1.4188888 -4.573069 0.44066745 -0.25738978 -1.1087586 -3.8141243 -0.18251555 -1.5525562 3.503557 -5.568266 2.4857368 0.69003123 -0.5846093 3.0208054 -0.3753146 -2.2606156 7.092765 1.5657969 2.015348 5.1928825 2.8002288 5.246069 2.7687361 4.613222 -2.6873486 4.1366143 0.013305858 -0.15387489 4.1610885 -10.790858 -5.09388 -2.141178 -6.8935633 -0.2187892 3.390855 -3.5058024 1.9433769 -1.610541 1.1554456 7.6808686 0.96476114 -1.237119 0.36415485 0.66371936 0.3329557 1.4428133 0.34327224 -0.18273284 0.96343577 -2.3894436 -0.6490783 -0.27134112 1.1988187 0.22360975 2.4461143 -0.4098131 -6.004224 0.2276907 2.6320767 7.3616257 5.994685 0.0025048107 -5.185155 -0.39899418 2.1114373 -3.9839776 0.11683527 -2.9568386 -1.4029596 1.7220185 -3.2664492 1.8410537 -4.665374 -1.7348601 -0.5429505 0.5656356 2.4860961 2.2238896 1.866884 -2.3039477 -0.19044688 4.676954 11.759703 -5.992588 0.7191614 4.019212 -2.785738 0.584526 -5.402641 -4.6284776 -5.3540792 5.754205 3.7824566 -1.2376125 0.2905887 -2.3610022 3.220316 -0.0920828 5.3711057 3.0542185 6.491623 -6.6598086 0.4278769 -5.0971074 0.21406263 5.123761 0.7117818 0.8915729	1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol is a member of the class of triazoles that is 2,2-dimethylpentane that is substituted at positions 2, 3, and 5 by hydroxy, 1,2,4-triazol-1-yl, and p-chlorophenyl groups, respectively. It is a member of triazoles, a member of monochlorobenzenes and a secondary alcohol.
443071	-1.1455606 1.7446431 -1.4566821 -1.2115206 0.5743979 -3.944702 -3.0331695 1.5983875 1.3464409 0.8743021 4.306416 -4.0140314 -1.0817895 6.098021 3.552046 -3.267419 0.82686245 -1.652652 -7.1774 3.647565 -3.744084 -2.1893477 -0.8648251 -2.2082663 -1.0550374 -1.264549 -0.6257026 2.9200754 -3.3589644 -1.0634139 -0.42085308 0.658764 0.86509895 4.0876045 0.88482 3.0715616 -0.054279357 3.1845071 -0.11460007 -2.4115887 -0.45578194 1.0840738 0.40450326 -0.515379 -1.1342307 -1.2116897 4.30934 -3.0595846 -0.022609577 4.6011543 2.428189 0.49876365 3.575885 3.044245 0.28151578 2.0009365 -2.955996 -0.04666446 -2.277198 -1.2311089 1.2312675 -1.5459669 -0.7779122 0.74621725 -2.8179421 0.37586597 0.6999655 0.9489151 0.72216165 1.3353057 1.906426 -1.6498823 -0.75823873 -0.48192424 -2.0862966 -1.1598887 -4.2910953 5.447937 4.7814846 4.4758644 1.0767304 -1.9923819 0.44378012 1.3087043 -0.28884268 -0.5683293 -1.8207971 0.87021357 4.4393325 -1.5204324 -2.1970873 -2.2617064 -1.4767408 0.66416055 0.580868 0.5795748 4.091757 -0.7302605 -0.83850455 2.2008953 -2.493388 -2.003789 -3.988378 0.5489051 1.2235752 0.74172175 -0.4836517 -2.3204188 1.4902046 0.2271457 -5.7112994 0.9406637 0.03687718 -1.9989703 2.5759 -1.202529 0.25294065 1.3827041 0.18466045 5.205818 3.586172 0.043005005 -3.3857188 -3.6840813 3.9515805 -3.1512382 5.3567486 -0.18004926 -1.2656407 1.8035637 1.6174232 -0.6335343 -2.4876058 2.6161427 3.7659867 1.2394614 2.3479486 -2.1920886 2.4714746 4.09784 -2.8910244 -1.0956453 -1.5421557 0.58119583 5.9587736 -2.2852483 -2.4226396 2.4044986 -2.517179 -0.6230872 3.6788387 -2.4929032 -2.1392758 -0.45289892 -0.48871914 0.4355849 2.1524408 0.5990306 1.5071322 -2.2041404 -1.0225797 0.031103775 -3.8187277 0.9787332 2.9126995 -1.6199788 4.2524676 1.3715379 -1.7861474 -1.03512 2.7814496 0.8090585 3.5661433 -1.0342754 0.09187947 0.4085371 3.915301 2.9825368 -0.35625508 0.5166049 0.14428532 2.9484386 -2.0799544 -0.2943525 1.64203 1.5245986 -1.4549965 1.7785692 0.8774576 0.3874234 3.4750745 1.0527833 0.8639351 1.1951692 -0.94070226 -2.7978492 1.1766974 -0.87699986 -0.49083266 -0.7826822 -0.6688774 -4.3961315 2.1534584 3.2854967 -0.23978266 2.3798814 -0.9496071 -0.3011794 2.510758 3.5865989 -2.382693 1.9472893 -0.37165797 1.716628 1.6372938 1.5057104 0.4711569 1.163206 -2.2092798 -1.0290304 -1.5484295 -3.9530144 -4.110666 0.07356019 -1.6061809 -2.4652898 3.3362331 -0.29240248 2.677784 -0.83889973 0.25367272 5.655543 1.8317518 -0.9884 -0.5036886 0.1956402 1.2729079 1.4898759 -1.932417 -0.5676964 0.962675 -2.837101 -2.016069 -0.039402522 -0.40509367 0.014278278 4.5588555 -1.5173032 -2.5049129 -1.0426424 -0.692548 2.6770687 3.425059 -0.44945544 -2.9917889 0.012957171 1.1813023 -2.5698907 0.40190396 -2.7009482 0.37447554 -1.2876284 -0.07172533 2.7899594 -2.5296786 -1.3583232 -1.2002376 1.472343 -0.75616056 3.5420635 1.1756022 -1.9517524 0.817384 4.725828 6.0083556 -1.9845707 1.6952386 0.5254537 2.8436563 -0.9375361 -4.008547 -2.1986868 -1.7252733 4.591499 4.9634104 -3.151479 2.2630424 -0.79702926 4.0809355 0.2399545 2.902831 -1.4238317 4.5926576 -2.1340125 0.68879515 -2.6539736 -0.85351235 0.33195993 1.2805556 1.2716146	5-methyl-3-isoxazolyl sulfate is a heterocyclyl sulfate that is 1,2-oxazol-3-yl hydrogen sulfate substituted by a methyl group at position 5. It is a heterocyclyl sulfate and a member of isoxazoles.
667466	-1.4380928 6.267242 -3.9032156 -1.4047396 2.4320562 -4.2880416 -8.27933 1.7690123 -6.7218018 3.434851 5.133535 -4.3158293 2.3763125 7.1069856 5.1117687 -1.0731633 2.4637709 2.4162245 -9.103528 3.7639115 -3.3516614 -1.2558069 1.0992786 -7.2839494 0.34737203 1.741456 -2.5135002 6.69105 -0.35760343 -8.096113 -1.2618198 0.39775866 1.1172525 5.2235165 2.5011587 4.073674 0.08650334 4.781096 -1.0807518 -2.0502682 -2.201502 -1.5301853 4.2872524 -4.8963904 -2.1120756 -1.3158753 6.772558 -6.1243105 0.39260533 -0.015890311 4.840737 -1.7590063 6.251311 1.7960918 -2.4087424 0.37826264 -3.4416206 -4.877236 -4.1703944 -1.5321062 -3.5989134 1.4999397 -0.7482062 5.971349 -1.8123374 1.5227149 -1.35791 -1.3579012 -3.0425427 1.0229328 0.8561759 3.7365475 -1.6446624 0.1598038 -1.941771 -1.6375926 -2.8429286 6.419418 9.682294 6.54205 3.5982323 -1.4696797 1.2266542 1.2734499 -0.7600281 0.8172089 2.4476833 -0.9427537 8.161885 -2.5113907 -1.0373944 -4.6398554 -0.4401136 0.10396975 -0.23361701 1.7464299 -3.172103 0.19758716 -3.0722008 0.86145824 -1.7342205 -5.683766 -3.664567 -1.1716667 1.8084651 3.783013 0.040492713 -3.9174578 0.7247133 3.094606 -4.1173415 -4.2825074 -7.928552 -6.6884785 3.4816108 -2.17673 1.4519448 3.9008625 -2.3220825 6.7329726 4.4575014 -2.577763 -2.6227636 0.8113417 8.851093 -9.697819 6.43175 5.53447 1.0168957 3.20416 6.852036 -4.0047674 -9.668132 2.8512368 6.428839 3.4544382 -1.9215891 -5.2662754 0.66755646 2.7031898 -4.77661 2.1602583 1.3000585 1.4795322 7.6249433 -6.4326234 -1.6341456 2.0575705 -7.194026 1.8519391 8.004547 -7.733405 -10.084203 3.3571312 -1.4988698 -3.7344213 2.090538 -0.9402682 1.8979579 -7.820603 0.14405765 0.25258213 -7.685425 -1.2667629 3.4552598 -1.7806386 9.888041 7.1143713 -1.0677984 0.29353827 -0.2640313 -0.14322205 5.542061 0.6276027 4.8781114 -5.7087307 5.4019985 -0.46603256 -8.524288 1.4368124 7.0804152 0.22631729 -6.5082455 -3.7220795 4.608841 -0.38747138 -9.142896 5.4158983 -3.7417147 -1.0082573 9.238303 0.0435657 0.07718019 -1.2283841 -2.8599892 -3.1051724 3.537272 -1.7467767 -1.0022961 1.3539346 5.7159305 -9.202892 2.5033772 -1.5073113 3.166955 0.023867235 -0.6310187 -4.078857 3.1642733 -0.6322268 -2.082261 9.235027 6.1611004 0.68683046 7.5719123 1.5148546 -1.3085208 3.1415837 -1.400033 -2.6693134 3.292449 -8.319137 -4.913471 -3.3707685 -7.6026616 -0.6042274 5.2579575 -5.3232074 2.8195422 -3.6498528 5.6154566 8.146774 3.767708 -2.2746477 -1.4439056 1.4036512 -3.5409145 -0.21646301 -0.5877565 -0.50138366 -0.26435807 -6.282611 -2.7960753 1.1820679 -3.9833455 -0.97587407 4.7801175 0.8494234 -5.336685 3.610951 3.3531075 5.5344853 4.6067343 -0.8938694 -3.1999023 -2.701907 5.685525 -2.7221217 -0.6300837 -8.336249 1.7073106 -1.5295342 -6.0772963 2.2837887 -5.329859 -0.7188373 0.34477818 0.5070001 2.3973937 5.7570086 -0.4844264 -2.9484744 1.8916283 9.535588 9.796365 -4.6498647 1.1029632 6.2441034 -0.5119668 -4.7769976 -10.364052 -6.451194 -5.0539403 6.6522136 1.5858518 -0.040037714 5.850355 -2.0184627 4.879746 1.6242621 0.6699345 3.194927 4.8020086 -2.5637429 4.4868855 -3.561683 3.9475145 5.6595106 2.5043454 1.8830643	Chlorprothixene is a tertiary amine and a member of thioxanthenes. It has a role as a non-narcotic analgesic, an antiemetic, a sedative, a cholinergic antagonist, a dopaminergic antagonist and a first generation antipsychotic.
70697866	3.7833893 5.650286 0.4065657 -4.1225634 -5.880916 -9.256884 -4.6223803 -3.209998 7.0568304 9.693856 7.373808 -8.31009 -6.0409083 16.680859 5.6107683 2.4757502 17.208273 -5.6411643 -16.794 8.082163 -5.444701 -20.098131 -11.531771 0.6118804 -11.280025 5.0960317 -0.42391342 16.525854 0.13599236 -10.104171 3.4389126 1.1874763 -1.3082905 8.488284 16.969397 -1.4815702 -2.9550912 9.4950285 -7.5952497 0.040895574 -10.864038 6.273525 17.207819 -4.8111935 -3.8384326 -3.6278205 0.09127463 1.701158 -3.3520174 10.341421 8.6903305 -8.822495 7.2260046 -1.4553554 6.1802616 12.377896 -3.3724418 13.843288 -1.7520278 -0.8825933 10.5552 -9.70547 -2.8818197 18.351576 -6.7811847 -4.5721216 3.2458582 5.9999228 2.429554 -7.562035 -7.5210576 3.1474326 -13.020386 -1.3066552 5.9879446 -6.5588574 -3.3680217 14.900082 3.145909 6.79402 -6.341307 -3.437969 -1.1588145 9.073678 4.0783195 -7.011521 6.4429574 -5.951757 14.151121 -3.524376 4.349226 -1.456648 -4.982384 3.7915626 -1.4969621 6.553786 1.372725 6.752015 -7.4715414 -4.9394307 4.9963794 -11.841249 -10.000554 2.1692336 9.190496 8.284621 -7.447642 -10.975624 -4.269727 11.4781475 -11.167887 7.4518023 4.6804276 -2.6660535 13.780232 -9.969587 0.72373617 -0.5705575 8.969342 11.23959 4.4830093 6.2513742 -7.763686 -3.3171883 12.414094 -17.906178 13.889383 5.220281 -7.6351986 11.589505 0.31115657 3.5769854 -15.10336 6.068661 18.104036 7.2331033 5.043774 1.4512244 17.615942 12.001076 -9.024809 1.8765699 2.6471467 4.45145 6.584254 -10.989718 -10.919869 8.586268 -8.486743 0.6283463 -4.1051645 -1.2498173 -11.836323 5.1768665 5.8872724 -0.12167749 11.611719 7.88698 14.045623 -7.4195933 -8.645951 3.1568842 -7.047534 -4.1317234 -12.862237 0.77311784 18.091686 4.542921 -10.379214 -4.275476 5.9371324 11.454461 1.5534165 1.4580638 -5.065142 -4.12282 1.4430895 10.165687 -4.493609 2.0758138 -9.228836 4.065958 -12.529077 -0.17764924 7.1279597 -2.2694736 -6.752932 1.4141614 2.5807788 0.6532474 12.234924 7.471463 5.897482 -5.485034 6.987037 1.6638216 10.283068 -1.6766999 2.9486916 3.919655 4.138181 2.6136138 7.8030906 14.201507 4.8968506 3.9822571 7.2400584 -0.852876 4.5643473 8.594659 2.409777 -1.4372553 -9.525714 -10.027916 2.456634 3.781632 -0.25072175 -1.2901108 3.1370347 1.7536561 5.2612357 -7.49987 -5.756144 2.3120139 -0.69067776 -14.266051 -6.9543467 5.375266 3.8976247 7.759565 -0.15664506 1.1309289 4.7133307 -4.115288 0.32026583 2.7248275 6.095567 0.3233719 -7.5217724 -13.326012 -6.9821787 0.7855604 -7.8732786 2.7751837 -3.7356188 -2.9202197 -1.9132549 5.4481254 -3.9798455 -9.551129 3.0517175 2.5845768 -6.670852 4.851252 3.6050847 12.061385 5.893736 -7.953794 0.9481772 2.682214 -13.348848 0.9744283 -6.764778 -0.21035805 -4.321695 -5.938354 5.1593223 -1.4993562 6.7527914 -5.4400773 0.8275527 -1.6774958 -4.9169507 12.333542 9.921984 2.4716868 -3.9647844 1.7361422 -2.2207046 -4.3361564 -12.727363 -4.6185555 0.27955872 1.3300865 0.86234367 -9.629158 -14.418997 -0.95214486 13.40909 6.342029 5.658276 -5.6521387 21.196785 4.8212585 -7.006459 -19.659931 1.2245944 -6.319705 6.0119042 8.871827	Weigelic acid is a pentacyclic triterpenoid that is urs-12-ene substituted by hydroxy groups at positions 1, 2, 3 and 23 and a carboxy group at position 28 (the 1beta,2alpha,3alpha stereoisomer). Isolated from Weigela subsessilis, it exhibits anticomplement activity against complement induced hemolysis. It has a role as a metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid and a tetrol. It derives from a hydride of an ursane.
146014769	-8.704427 22.783772 12.038368 -1.4339952 2.3103838 -62.797104 7.4630895 -2.468929 38.70038 13.031348 -2.4608119 -15.202593 -31.908657 23.561346 17.292124 -7.9628124 17.749775 -27.416925 -77.142265 35.85337 -18.796661 -48.18019 -34.68186 -14.691107 -29.77184 7.959447 6.636439 19.459496 5.8731165 -19.021883 7.6705823 -5.21615 9.066631 27.76592 55.381058 -0.99130684 -15.988918 32.45934 6.2968946 -0.23422426 -35.58233 12.636491 -6.926976 2.9515753 -9.023559 -0.88120806 -3.486349 21.28979 -2.2568994 67.002625 22.368782 -10.113275 31.982777 2.8627522 49.63573 1.7818539 -13.249425 31.08346 -12.342834 -5.4714155 13.336277 -23.069118 2.1912246 18.019619 -19.212254 -0.69968474 13.563013 13.915177 -2.2838614 -25.21444 1.652792 14.159476 -32.974342 15.158931 0.9208875 -21.14015 -54.60742 36.36188 -2.921213 8.692479 -30.841291 -22.088598 -16.311375 9.460451 17.443172 -7.1780205 28.315212 7.3138304 24.4007 -11.665315 -4.8058443 -1.1867152 -1.5564713 9.942825 -6.042793 -15.770886 26.746534 9.702472 2.2972171 -12.388967 30.835922 -3.903114 -42.811848 -1.1107473 30.472843 14.384455 -3.2524023 3.288796 4.6281834 15.340054 -23.56706 20.48955 13.063537 -6.4493856 46.387833 -30.381254 -13.146358 16.366467 33.160732 24.413364 29.849148 11.021459 -35.714146 -11.897243 20.28182 -63.469685 51.936253 24.459415 -40.686596 25.300102 -0.8323791 12.054538 -39.083893 52.304993 67.75334 15.10493 16.65576 -11.245534 47.042377 43.998333 -26.463264 -0.5929428 11.127357 12.524816 68.75982 -22.112879 -24.830433 50.898613 -40.610653 6.8991327 28.332937 13.573267 -29.700644 12.6428995 -1.1525002 18.418379 57.883015 30.8636 61.584858 -14.729405 -57.684387 4.3666115 -26.63534 -0.8723584 18.481672 -7.6975746 88.73741 24.773762 -34.377586 -1.028026 26.229279 36.318428 24.663614 -6.8595324 -10.251452 2.245568 38.9041 38.735924 -9.606115 -5.739544 -35.068317 7.430842 -31.467794 0.14042643 3.032707 -12.811661 9.201739 -25.525278 10.634016 -3.6211207 20.266415 17.107172 8.104058 21.692081 4.0391254 22.205568 5.0036964 2.6480792 6.89212 7.4613466 3.3804138 -4.4241867 17.630415 43.256824 17.08898 -2.764675 -8.76903 2.4162822 -1.9487175 25.406193 6.6094155 -9.123621 -25.00435 -13.295567 -17.296577 26.741875 -5.5353565 1.3134316 14.152897 -19.638872 -7.5242763 -4.1809044 -0.77787226 29.410007 -12.704418 -31.085388 -31.255135 9.207079 15.724095 14.647552 0.69163954 8.180506 9.7027645 4.8361793 -8.252598 4.2644315 35.0178 -2.7579064 -44.107956 -20.131514 -11.0751915 -4.79224 -2.5106974 -7.1556582 27.202534 8.316654 5.6557703 -23.204437 -7.6143746 -8.457475 10.781362 10.44939 -20.74632 19.433569 21.176739 27.764595 0.04202777 -46.63092 -20.503847 13.422715 -24.271912 -18.601645 7.529787 -4.0488377 6.6229124 -12.696759 22.318602 16.907084 31.357098 -5.8188124 3.307868 0.6523932 3.6793516 2.2814186 48.06615 43.779297 -5.1880918 -21.407448 23.043074 20.668188 1.5302136 -10.500572 7.055926 1.9399521 30.504383 -27.985651 -19.390093 -14.206611 38.761703 10.92589 13.754832 -18.98829 54.8578 -5.4130464 13.604455 -46.24507 -8.23361 -13.044379 25.23838 11.63129	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-{alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)}-beta-D-Galp-(1->4)-D-Glcp is a branched amino oligosaccharide comprising two fucosyl residues, three galactose residues and two N-acetylglucosamine residues, with a glucose residue at the reducing end, in the arrangement shown. It is an amino oligosaccharide and a glucosamine oligosaccharide.
4495	-1.9049245 5.9395137 -0.977814 -3.4756625 2.7407715 -9.438133 -7.1833777 3.9764493 -3.2914152 2.0553105 8.805299 -6.0281253 0.39487487 4.9409504 4.619684 -3.4710531 -1.0373257 -0.5013297 -8.7951355 5.852765 -7.625929 -2.951493 0.007120326 -6.386727 -1.3039379 -1.8875535 -0.6640192 5.6489673 -4.1665697 -3.8923159 -2.3846133 -1.5679061 2.1493034 3.5946965 -1.4888147 6.2514052 1.3116657 4.7871056 -0.06767622 0.41262913 -3.2236445 1.3682623 1.5956403 -1.3354712 -2.0438116 -2.4463444 8.871393 -4.837826 -2.6780515 3.1323984 8.041689 1.0399371 4.7847853 3.6495585 -1.5960401 -0.8562572 -2.3625066 -2.5506845 -7.2691927 -0.51194113 1.2627758 0.95002216 -0.43007088 -0.4185442 -1.8674142 3.677248 1.3664031 0.81947696 -0.27405307 2.573144 1.3609288 -0.43883148 -1.1615949 2.5674303 -4.198154 -3.1146238 -4.9134827 6.6185064 8.448028 6.492684 2.192439 -5.167792 -0.87649924 0.9141618 -0.74075055 -3.9924781 -1.7962136 -0.71632314 7.5799184 0.9819349 -2.0743108 -6.0710917 -1.8247415 2.8322957 0.7086695 1.5892764 4.3584485 -3.2571115 -5.555613 2.0372365 -4.260309 -1.0477495 -5.258955 -0.7424156 0.34679645 0.43441987 0.011176944 -7.2619257 3.3029811 1.6287125 -7.911926 -3.655539 -2.7388954 -1.6618962 3.8534756 -2.8724513 0.86753774 2.1053479 -0.56374204 6.999486 4.196515 -1.7759935 -5.5681787 -5.865576 9.4259815 -5.6766768 7.221044 4.2657127 -0.6416502 0.9601494 3.654775 -2.461181 -5.7323213 4.0094013 3.1022458 3.1983182 -0.3217351 -8.729669 1.5566756 4.393666 -1.2077594 -0.8955196 -0.74776244 3.291459 11.857172 -4.921016 -1.5268931 4.7063346 -3.9137359 0.43150997 9.3122225 -5.935457 -6.988091 -0.83952814 0.2922793 0.5447635 3.3291202 -1.3961811 0.8573426 -4.5834394 -2.2154748 -1.1305983 -6.8485117 0.33486974 5.284997 -3.5477464 8.562738 4.6868553 -5.7788467 -6.2071247 2.5717282 -0.5572556 7.1444106 -3.0535965 5.058904 -3.2832654 7.663296 2.1519222 -6.2713428 -0.205313 5.59857 2.5191872 -5.0365868 -1.2304667 2.5344431 3.1271224 -6.506907 3.6830058 -0.8679148 0.1692472 7.2891994 -0.2630249 0.3063995 -2.0895135 -7.070609 -3.9053159 3.864303 -0.30889195 -1.4759614 -1.3968102 -2.1982856 -10.564502 4.4725966 4.6423326 0.62090665 2.0620532 0.16786847 -0.898132 6.0478935 5.888229 -4.653166 6.8785295 -0.20423369 4.103105 4.8139753 0.41827035 -2.2097075 2.002478 -2.752151 -2.7716095 1.842719 -7.166602 -8.3561535 -3.660982 -4.522754 -1.4988248 10.199864 -3.0081654 2.5158663 -3.0093873 0.040697664 11.632714 2.0977142 -1.3362639 -1.4385501 0.6431947 -3.2457366 1.8962197 0.66752195 0.52168155 1.8798869 -5.0240345 -2.9118268 0.12617663 -0.85515374 -1.51249 6.875711 -1.1712092 -6.3009806 3.3514056 -1.0320526 7.5664787 8.471391 -2.6712365 -8.699864 -2.1469278 3.908403 -5.387665 2.0746844 -6.605613 0.6214045 -3.1665018 -2.2947898 3.6779125 -5.3726606 -3.061154 -2.509294 4.136684 1.7368373 6.266053 3.6997685 -2.5677624 3.6607358 9.8480425 12.719472 -5.6399164 5.105677 3.7862506 3.759527 -1.1785417 -8.952363 -7.945292 -6.1698737 7.5219917 6.928899 -3.2884831 6.04177 -1.5703278 5.1266346 -0.8088394 6.6823335 1.36046 6.4633274 -4.119893 3.8168259 -2.9162521 -1.0045471 1.1145579 2.1055944 3.8279653	Nimesulide is an aromatic ether having phenyl and 2-methylsulfonamido-5-nitrophenyl as the two aryl groups. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a C-nitro compound, a sulfonamide and an aromatic ether. It derives from a nitrobenzene.
41632	-0.94191015 5.3384585 -1.9879134 -5.5897446 0.039792567 -5.5212874 -5.3355036 2.8109553 -3.7544935 0.3713783 5.682467 -5.4477983 1.8861418 5.700865 2.8878908 -2.149214 1.295763 -0.8714818 -8.184451 4.5096736 -5.050413 -1.7247682 0.38775313 -6.309106 -0.29425344 -2.111568 0.03982997 7.0675254 -2.063289 -5.5491977 0.37323833 -1.7471373 1.0928913 3.9604807 0.31870225 5.681921 2.7166576 2.6711419 -0.8691032 1.053034 -2.3130116 3.5826266 1.1228096 -5.3370285 -2.6900163 -3.611921 6.735802 -3.258957 -0.039315075 4.140022 7.821313 0.26831907 1.9885603 2.8655937 -1.1885267 -2.3235238 -0.5178567 -3.9590092 -4.6763487 -0.30987206 -0.5013641 -0.8293263 0.18512651 2.550026 -1.9748688 3.0169284 0.8021302 1.0993335 -0.89826477 1.8180214 -0.015098572 4.338952 -4.461919 0.51143855 -3.5626066 0.16579819 -5.371747 4.463932 5.393787 7.580094 0.94078207 -2.2099462 0.56874233 1.5787694 -1.4244994 -3.0201535 0.30038446 -2.0299256 7.923429 -1.7464943 -3.176563 -5.617276 -0.6602119 2.8088043 1.2334346 2.3845475 1.6378773 0.3417146 -6.3036633 0.86798334 -2.0403504 -3.7849808 -4.087479 -1.9069601 2.0750284 0.072123006 -0.61183757 -5.940224 0.74399775 2.4527652 -2.7244442 -5.454786 -5.033475 -1.338317 3.4410586 -2.6234012 3.716261 2.8205411 -0.465208 4.5030727 1.4510425 -1.8936336 -2.8476279 -1.3283361 7.1439643 -6.864366 6.445842 5.697955 0.2121823 0.16700625 6.732899 -0.058998555 -8.088989 2.926864 3.6944942 2.6637185 -3.4216733 -4.207653 2.1830726 4.785915 -1.794774 -1.3139417 -2.7816684 2.0658185 9.156346 -8.538487 -1.425928 1.6256827 -4.9740705 1.0643771 6.815995 -5.0842667 -10.683741 3.0445406 -0.06584919 -1.6611083 1.4625033 -0.05773312 1.0713439 -7.640229 -1.6915574 -1.7451648 -4.2430496 -2.7689602 4.0000324 -2.869529 8.70541 5.048753 -3.8027844 -3.2139943 -0.9211797 -0.76199013 5.0990977 -0.16800445 3.0260267 -4.9254026 4.7613635 1.8925247 -6.3332734 -1.7726465 7.567312 0.27868974 -3.8356977 0.7506242 3.1447942 1.4628841 -7.2119007 3.851213 -2.315157 2.0780585 5.7279935 -1.5647285 -0.53808415 -3.8407488 -3.9159374 -4.0432224 2.1987522 0.39042354 -0.024534699 -0.5521854 -0.2971677 -6.9623427 0.95550334 3.1648142 -0.7836237 1.164733 1.2482617 -2.0062482 5.4394717 2.832464 -1.4987578 4.8773475 0.35689616 2.3674765 3.8765113 1.7399175 -3.743009 3.8776195 0.49423397 -2.0689812 2.2652175 -6.141014 -7.770975 -2.3964567 -7.0992374 1.8973527 6.398761 -1.3585048 -0.21165848 -1.8833358 2.23038 10.007771 0.08062697 -3.7076554 -1.2740407 0.25638235 -2.3499956 0.51322734 1.092279 -0.44011304 0.5320313 -1.7240614 -1.4020971 -0.1987527 -0.76714534 -2.5077462 2.9588041 -0.31207618 -4.9832754 2.622539 1.1719238 5.783352 5.1177387 -1.7415174 -5.2816844 0.06501973 3.1282096 -2.0255308 1.6107941 -4.3807354 -0.9810931 -1.2809452 -4.539409 3.1150866 -5.148996 -0.14586431 -1.9000762 1.5136001 0.005641062 2.990345 2.6794727 -2.8816032 1.5093672 6.764432 8.816855 -5.7148123 3.6502743 5.3781676 1.15888 -0.28715032 -7.7507834 -6.019027 -5.045305 7.7647653 4.1645384 -1.3355215 3.2297826 -1.4319463 3.8583977 -1.2611368 3.1316109 1.1576316 6.238006 -5.105221 0.5901642 -5.758948 -0.13303337 1.2771263 -0.7913779 4.168628	Mepronil is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-methylbenzoic acid with the amino group of 3-(ispropyloxy)aniline. A fungicide used to control diseases caused by Basidomycetes including Rhizoctonia and Puccinia spp. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an aromatic ether and a benzanilide fungicide.
331736	-1.0703888 2.5292675 -0.6872649 -0.37581834 -1.1207892 -4.013178 -2.3578787 0.61642694 2.9361653 2.4718807 -0.39194098 -2.191434 -1.3602005 5.299487 1.3694799 -1.0075755 2.199176 -1.4160086 -7.2886353 3.515124 -1.9252986 -4.9267945 -4.236438 -1.6295261 -2.2286143 1.320028 0.74282527 2.7381094 0.2183948 -1.9371511 1.0632125 -1.5685039 1.4787226 2.413349 4.2305107 0.53395003 -0.19455293 2.9561648 -0.80078197 -0.060244434 -2.5883775 0.6062958 1.1446027 -0.6342301 -0.03370538 -1.7948401 0.8142618 -0.7589922 -0.8074729 5.140457 3.0565028 -1.5529939 2.7336328 0.29067895 2.9006166 0.66061854 -2.2510674 0.11393534 -1.3148522 0.05107404 0.11447589 -1.9054248 -1.3934664 2.398909 -0.96598643 0.2175828 1.4127715 3.6441035 -0.6991863 -1.3958762 0.6791711 1.0383646 -1.271724 0.30074403 0.3544172 -2.4191594 -3.0167365 3.9053903 1.690878 2.5236173 -1.909778 -1.4805824 0.7045531 0.18488982 0.6771444 -0.6374428 2.73774 -0.10311855 3.7709253 -2.2967274 -0.061714165 0.5434377 -0.050889876 -0.112059735 -1.2927854 -0.6647474 1.5450282 1.3290064 -1.515499 -1.0544034 1.5040737 -1.7209635 -5.096835 0.14051926 3.5495028 0.710566 0.92900544 -0.14509523 -0.18696299 -0.6063115 -1.326823 0.9661905 0.84907037 -1.6773365 4.1318693 -2.78475 -0.09018643 0.18506506 3.2552638 2.8421524 2.5937653 0.49849588 -4.01151 -2.1571147 2.3333852 -4.77251 4.397709 1.9185549 -2.4594765 2.2947025 2.3272395 2.0065188 -3.5544534 2.3205035 7.5003543 2.34041 2.2628064 -0.08908653 4.1001663 4.844597 -1.983602 -0.22250664 0.30998862 1.9356859 4.946689 -2.5521495 -1.9233934 2.6559138 -3.999236 0.4368285 3.2036717 -0.56505007 -5.505216 0.7079896 -0.5007244 0.40091878 6.140936 1.7128819 2.3365035 -1.9505075 -4.101364 1.5632496 -2.1585608 -1.171722 2.0726671 -1.5632172 6.647389 1.711909 -3.6212559 -1.4096311 0.72611415 1.6897657 3.1880074 -0.91931176 -1.204552 -0.5571001 2.85211 3.1565976 -0.59283906 1.2862608 -1.3424752 0.5209439 -4.558086 -1.3254738 0.6464575 -2.3126602 -0.3488706 -0.461277 1.3828603 -0.296215 1.804926 1.5783001 -0.29551023 2.115635 -0.7160559 1.413895 1.0018926 -0.71705115 0.6477816 0.72510314 0.27209383 -3.270708 1.1379429 4.0793447 1.4596541 -0.3699126 0.51398337 -1.4353763 1.999607 2.332398 0.8831758 1.0522169 -0.52778757 -1.6470144 -1.3079796 1.6526947 -0.6148448 1.0780913 0.966645 -2.7930245 -0.99094677 -3.2465663 -1.2431751 3.2941406 -2.729093 -3.754441 -1.1344852 -0.5363534 0.44835 -1.1409683 1.4717538 1.6342702 2.242718 0.06470675 -0.8245622 -0.13403872 1.7417432 -0.11672775 -1.8967088 -2.105302 -2.4003477 -3.4123762 -2.571517 0.048257392 2.8027692 -0.46946442 0.75166494 -0.5506199 -1.1015134 -2.2343173 2.1662807 2.3768365 -1.7054251 2.273032 1.0994041 0.46417224 1.8668481 -4.808575 -0.9068515 1.2393034 -2.718478 -1.6784832 -0.49559283 0.21029378 -2.3115113 -1.3107284 1.5830764 0.3857256 1.3090849 0.9925497 0.64378256 -0.15902463 -0.47542298 1.7987638 4.4848967 1.9387097 1.8728856 0.7440397 1.6628771 0.5445216 -3.007445 -1.7272543 -0.1753129 1.567792 3.4507074 -3.8318663 -2.509138 -0.36659345 3.3311343 2.2257617 -0.64053196 -0.8201301 5.8296967 0.083479434 0.5617394 -4.7229853 2.3495882 -2.0395393 1.0124216 2.850565	(+)-isoepoxydon is a cyclic ketone that is (-)-phyllostine in which the carbonyl group which is furthest from the hydroxymethyl substituent has been formally reduced to give the corresponding secondary alcohol with S configuration. A metabolite of the patulin pathway in Penicillium urticae. It has a role as a Penicillium metabolite. It is an epoxide, a primary allylic alcohol, a secondary allylic alcohol, an enone and a cyclic ketone.
16421	1.7529799 10.044708 0.30791247 -2.639448 2.8846703 -7.9611173 -6.5695443 4.1406293 -3.8202736 3.877622 9.758945 -6.49981 3.35162 5.230739 3.0989327 -2.5743232 -0.06531117 0.37649634 -8.717242 6.8909755 -6.549459 -2.0863788 -1.3811562 -6.476036 -3.426581 -1.5598204 -2.035963 5.9202294 -3.1191087 -5.575941 -3.0051649 -1.0731796 1.0347762 2.4303586 0.96099067 4.3096166 2.0526164 4.597591 1.0483898 0.42561275 -3.4951398 2.3027024 1.0366763 -2.5942957 -3.418003 -1.5135306 8.345768 -4.0468664 -3.376651 -0.06263229 10.104928 -1.0931687 2.1886833 3.2358499 -0.22165762 -4.0279145 -1.7044221 -5.579507 -7.3489337 0.8448099 -0.054055404 -0.19168189 0.3956331 2.8589196 0.75735724 4.0336537 -0.82030886 -0.20806843 -0.2804562 2.307771 -1.2427737 0.22750494 -1.6046895 3.8054705 -1.6741196 -1.2729597 -4.372164 4.893211 5.741768 3.612233 1.7941358 -4.7353883 0.32214803 -0.10344985 -2.8279974 -3.455551 2.3936677 -0.9673195 7.1090508 -0.72114044 -0.43806726 -4.928176 0.7963583 1.9691902 -0.14682545 1.4649669 3.8197613 -3.5324512 -3.4319236 0.3195855 -2.8346422 0.72815454 -3.735507 -1.268342 -0.5201669 0.5132289 2.6002798 -7.5699615 2.3147738 4.588827 -5.6133466 -4.7161536 -4.559933 -1.3955163 3.730196 -1.5339906 0.1278456 0.07973191 0.9377796 3.3383718 2.771791 -0.94577044 -7.293666 -4.6493907 9.128495 -6.87266 5.969681 5.9688635 1.6281908 2.7736418 3.861611 -2.222316 -6.9170866 3.7396448 3.3754966 3.016676 -0.091044396 -6.2505107 2.0947568 3.541301 0.88327193 1.4238753 -0.6728434 3.4903822 11.800839 -4.161189 -0.057498775 6.035203 -4.0073204 2.6249244 8.863544 -4.5241404 -9.823107 -0.67761934 -0.6169136 1.885737 2.6397316 2.140034 1.8758211 -5.277164 -2.9783926 -1.4037124 -7.429982 -0.099576086 4.9350996 -3.2322967 11.246131 5.331975 -6.83277 -4.0045443 2.6075814 0.030805916 5.889774 -1.94664 4.924339 -4.0481334 9.343006 0.67967874 -5.349385 0.60888463 5.6896267 1.511852 -5.042212 -1.9009326 2.8248658 2.246318 -6.8472953 1.8693898 -1.751376 -1.379532 6.689262 0.5892726 -1.4577019 -4.087085 -6.728433 -1.7902039 3.6948345 -0.5549764 -2.0741482 -0.39391184 -2.259688 -9.184378 3.535658 3.759861 2.858762 0.707305 1.2115178 -2.1542275 6.3152747 6.2143264 -3.4731057 5.909478 1.1271875 3.2723503 3.0153291 1.4008136 -3.498619 3.6497319 1.5114609 -2.9862747 1.8230785 -8.153334 -5.4523845 -3.2577472 -6.8563576 0.022631645 8.227358 -4.04916 2.4665246 -4.4638643 3.035816 10.400518 2.097699 -1.8520106 -1.8980131 0.5377907 -3.5436854 0.6005393 1.8091381 -0.04761611 2.3244505 -5.2455683 -1.0833371 -0.18216208 -0.6398758 -3.3759432 4.92399 -1.5956278 -5.273297 4.202023 -0.7679496 6.41903 7.5093403 -4.4375424 -4.846125 -0.49462485 2.7098863 -6.0737925 -0.15742141 -6.140763 0.0713608 -1.5646753 -5.3630877 1.7749199 -3.401723 -2.6955674 -2.2316916 1.9264255 2.16257 4.306943 3.154843 -0.4117868 4.832649 5.9037776 12.027879 -4.244711 6.1270227 1.9756285 3.32522 -1.1776367 -4.8035746 -9.937919 -7.83984 5.8249454 4.3754416 -1.9738061 5.516295 -2.734669 2.2855752 -0.97931415 4.068662 3.1063182 5.2968855 -3.9913468 6.020071 -1.6506512 -0.83636254 1.112216 1.024663 3.6980817	EPN is an organic phosphonate, a phosphonic ester and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical.
135403648	-2.826117 9.489919 -5.301617 -4.170011 -0.55134195 -9.542793 -5.192114 7.656738 -3.205654 2.573947 6.9482784 -10.535009 0.7250124 6.704712 -0.040898755 -3.5560985 4.4611597 2.018844 -14.195555 6.3666778 -8.63213 -5.5764 -5.8638434 -9.673001 -3.6866276 0.41647518 2.5034118 7.4355626 -3.6409302 -8.21509 -0.065476775 -3.923781 5.5369067 10.970102 5.3881307 9.516805 1.0625333 4.782221 1.1184788 3.0152104 -1.1877638 1.9292378 -2.0888124 -3.678167 -7.8617015 -0.24605638 5.5440106 0.7435659 -1.8602659 5.6568165 8.162261 0.26660228 3.499013 7.4082613 1.4261407 -3.3946207 0.11469059 -3.8601868 -5.5432525 -1.8902526 0.8009131 -0.16617349 3.877428 4.7282667 -6.7458167 3.19065 3.3215456 6.1243725 0.16725156 0.4655614 3.3229153 4.3419604 -8.381696 -1.309464 -3.8943264 -1.4346745 -6.8845663 5.859465 8.592608 9.846536 -4.644276 -9.950793 0.4920247 7.984628 0.64688796 -4.3642898 0.55268794 2.9666638 8.548922 -4.3951836 -3.0004373 -2.012334 0.5789642 4.7916684 -2.7651658 3.9875813 0.65932965 -5.237269 -6.5737934 1.4042511 -0.4892109 -2.6753273 -10.747618 -4.237313 4.876991 -1.6430347 0.21100213 -1.9140798 -1.0284739 7.323918 -6.609116 -5.3225274 -7.0082393 -2.7499225 8.481559 -5.970047 4.8610277 5.170771 3.5931616 10.490409 3.767516 -1.9475808 -10.373954 -4.0263495 9.949506 -6.9811926 15.151916 8.653715 -1.9616643 6.3776574 10.193134 0.8028791 -13.325296 7.3146567 12.698002 0.14508907 -0.5590361 -3.4015353 12.868054 8.737995 -0.013691656 -6.125819 2.8779604 10.878646 11.238389 -6.886995 -5.7739854 9.927953 -9.770807 0.6224913 7.7423797 -1.1475605 -16.60242 1.1366616 -1.1790988 -2.8687558 12.462229 2.1177707 6.0501943 -8.659519 -8.279689 -0.83029854 -10.6958475 -5.377133 5.962962 -10.502654 14.751936 8.034858 -6.38613 -3.6665096 -2.751822 -2.1133895 8.775519 -3.589051 3.4027534 -3.1853294 9.291283 6.1415243 -5.259043 -2.1234455 7.3149843 -4.449797 -4.872205 1.5022696 9.485402 -1.0593332 -5.1160727 2.775477 3.2271583 1.1417361 14.133927 3.0869598 0.4790972 -4.7437935 -7.9143596 2.207358 4.103959 0.5433772 1.4082217 -2.3874934 -1.7742543 -9.544127 3.7870424 7.3776484 0.73849446 3.2106574 5.206289 -2.0257542 8.374588 4.492605 0.92423105 9.414423 5.008112 2.0408368 10.445769 2.688198 -2.4865475 0.859877 -0.7089387 -1.8999679 2.5805757 -9.256755 -11.166032 0.04460296 -12.621157 -0.6478278 3.2094598 -4.536047 -2.6186996 -0.91326773 -3.700185 5.9741473 -4.417673 -2.8605375 -0.43209866 2.475029 3.5174465 0.607043 2.5447056 -0.13827083 3.7569273 -8.056364 -5.9307323 -1.2590593 -0.39667436 -5.35893 4.95311 1.1294041 -4.6647406 5.1982408 11.412986 5.3014297 4.3956304 5.2817826 -6.5585976 0.7498078 8.665962 -9.276756 1.1147693 -6.0767245 -1.0663141 -7.5449376 -7.3596077 3.2210872 -8.122549 0.8746017 2.491925 2.4397733 6.597501 1.0476161 0.30371168 1.5246055 3.418444 7.685596 10.9802 -3.8929303 3.2320638 2.2104228 -1.5131433 -1.7114265 -10.986782 -5.0340567 -1.9250262 5.3852634 7.379874 -4.7820325 -0.0122354925 -0.0018388312 6.6103024 -3.208844 6.909335 -4.0931644 11.166658 -5.3491607 -1.0649108 -7.5605774 1.7465655 -0.7625697 3.4393601 4.905713	5-formyltetrahydrofolic acid is a formyltetrahydrofolic acid in which the formyl group is located at position 5. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-formyltetrahydrofolate(2-).
14167335	6.9793963 4.681077 -2.3513908 -3.337606 -7.097339 -1.8891345 -5.4536295 -2.2490532 3.792336 10.894564 10.362618 -8.661249 -3.9804296 15.62458 3.146794 0.09415911 19.15511 -4.2117205 -10.866319 4.3617587 -3.9342084 -14.93531 -10.4322 1.3619802 -10.764211 2.4231682 -0.32733527 19.229786 0.5810615 -8.449706 2.8157356 3.6164434 -2.971618 6.584776 13.660146 -2.0941746 -1.8922665 6.768599 -7.026433 -1.3241017 -7.0890994 5.1592374 17.578028 -4.7687125 -2.7326775 -2.6800344 1.3470114 -2.008255 -2.1783419 5.2012105 7.3820314 -8.564981 5.7992716 -0.30008227 3.547248 13.0940275 -1.0462388 10.675874 -1.9269415 -0.42347598 10.477244 -7.975659 -4.1459312 16.794704 -5.2963347 -4.7484827 3.8641548 5.9036236 3.48158 -5.2869997 -8.39335 2.269137 -10.742262 -2.1075168 7.591523 -5.9579153 -1.3540165 11.764546 5.6539726 5.77548 -5.0043116 -1.9430914 -2.0954719 10.68235 2.5200596 -7.2856245 4.962487 -6.755826 13.642565 -4.4978123 6.101007 -1.392742 -4.9163437 3.4459748 -2.8341734 6.792152 -0.7242827 4.752898 -7.0321636 -4.6335344 2.38974 -14.237084 -9.799015 2.1991918 8.456752 7.6217732 -9.781019 -12.131485 -5.8084164 12.2837305 -10.40577 5.99122 5.062808 -1.0526214 9.398747 -8.663394 0.49426508 -3.1651027 7.420175 11.395222 3.014487 5.3369923 -3.4172308 -3.4909778 11.924138 -15.245115 12.199904 2.909917 -4.7886987 11.432135 1.8960853 1.5212151 -13.356415 3.6697698 12.359032 5.6096687 5.284737 4.914765 12.9211235 10.250214 -9.754623 -1.5634602 0.9211986 6.250008 0.5471167 -8.513803 -8.750649 5.609753 -6.7346735 -0.84615827 -7.6549134 -2.6598241 -9.6086235 4.5241895 8.367058 -3.2660124 5.555 6.135124 10.351486 -6.186666 -6.5035944 3.8128014 -7.8426948 -5.921658 -17.633757 0.25450063 11.39001 3.4020166 -8.53435 -4.831459 0.9468596 7.438467 -0.2751918 2.163439 -4.728229 -5.182889 -2.0750604 10.770929 -2.373048 3.3102214 -4.194392 6.345825 -9.439417 -0.7316303 7.5255466 -0.6836147 -9.062665 2.8845522 4.146572 2.9511392 9.916785 7.0844326 5.9840307 -8.653947 6.5413256 1.536633 9.997873 -1.7133507 3.113378 5.285669 3.8703668 2.384663 6.4797535 11.269316 4.6337857 5.3106647 8.347324 -1.0313653 3.569418 7.6344266 0.68139404 -0.3196958 -8.58838 -10.227447 3.5403898 2.6597412 0.81674314 -4.4413834 1.6367431 3.9817371 7.209311 -5.6916175 -5.947256 0.031148314 -0.020392358 -11.196774 -4.0134473 2.6047785 1.0243315 8.7845955 -1.5932025 0.25956526 5.2530136 -5.507116 2.2045279 5.457499 4.7512126 -0.5010693 -3.3103366 -13.09388 -5.920724 1.3048626 -7.370061 2.1267583 -9.459824 -3.2059073 -1.5508543 9.073567 -3.5108688 -7.4089947 1.8527207 2.515688 -4.712925 2.23417 0.4372617 11.718438 7.47675 -4.862917 3.225193 1.1247349 -10.135383 2.3251746 -7.5571036 -0.45776212 -7.206784 -6.175958 2.0326948 -1.5368218 6.325057 -4.577992 -1.043206 -2.6331763 -4.4617567 12.567464 8.475163 -3.5244691 -4.175052 2.339346 -4.4070754 -9.153557 -16.00374 -4.9030714 -0.81746995 0.9142383 -1.9367287 -8.771195 -15.674461 -0.1840445 13.471679 5.815735 5.499943 -3.1701522 18.304783 5.3351126 -7.220524 -16.102495 2.7901626 -3.6216228 2.932604 8.578161	Glochidonol is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by a beta-hydroxy group at position 1 and an oxo group at position 3. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a secondary alcohol. It derives from a hydride of a lupane.
46931096	3.442809 6.3955326 1.2128518 -4.078566 2.5886226 -8.699647 -3.1021004 4.201529 -1.8118236 4.9015255 7.1074023 -6.4467273 -0.2151832 -2.7339103 -0.9659767 -5.452063 -2.9045792 -0.23660457 -7.444627 1.8949798 -6.480027 -4.7005773 -6.2139516 -3.8228905 -3.395256 3.4638696 0.13886344 3.190998 -2.7036226 -5.5889397 -1.1083658 -3.3084176 -1.6538016 4.067246 6.1195908 -0.009382576 -2.2228537 4.8614974 1.1317385 3.039555 -5.175899 -3.0669599 -2.3450327 -2.3351448 -5.91118 1.6426016 0.85865366 0.15034662 -4.074646 1.9971018 7.640482 -1.050956 3.4482033 2.261322 4.798398 -2.1799371 0.80156595 -2.0126905 -5.770167 -2.8381312 2.782999 -2.777207 3.4759881 2.6283019 -2.131277 3.4826238 3.5492404 -0.4871689 1.6344967 0.68543917 2.0022476 3.3611636 -6.8984637 -0.3387809 -3.6651926 0.6452364 -3.940241 -0.026716694 -0.29672506 5.9091353 -3.4771175 -4.1232004 -4.2140517 2.4720159 0.5469267 -2.402332 3.9044523 5.2138715 2.7271774 2.4416366 -1.7486956 1.9296513 -0.96632504 -0.41994315 -5.397419 1.1216333 3.1510391 -2.6124377 0.8244706 1.0834258 5.2136316 2.9082737 -4.1060905 -1.6060841 -1.9391962 -3.122807 2.9871144 -3.2880774 0.63446474 4.2491665 -3.9739718 -1.7187692 -3.2374244 2.6975257 7.5221786 0.12045246 2.2525403 -1.9157076 3.885686 2.824326 6.8878875 -1.885751 -6.7920957 0.4910772 0.3368578 -7.1402254 8.053615 7.345669 1.8941407 2.6088648 6.6743975 -0.6595523 -2.862269 4.804983 3.9868765 -0.1715581 2.8117561 0.4740765 9.115165 0.37460086 0.18727876 -2.5736983 1.5739437 3.8301334 7.3301125 -5.1577277 1.3778648 8.647746 -5.489183 1.0886164 2.8178282 3.8622448 -4.8337727 -2.9601123 0.6323898 2.0456314 6.504441 5.9292765 5.1985817 -0.75358623 -5.56489 0.63824916 -2.827304 -4.351591 4.632832 -5.976349 6.6928835 2.326236 -6.4090166 1.790836 1.1345634 5.222415 1.6607904 -1.9951984 0.28878817 -3.8098419 7.582654 3.3860414 -0.32818842 -8.859173 2.0812116 1.4423863 -2.9726617 -1.9981139 2.2450192 -0.14384264 -0.6919575 -0.6343367 4.3801007 3.4268441 6.318485 9.1354475 -0.76611906 -0.32297003 -6.687428 1.6658692 1.612795 1.1483518 0.3253345 -0.27914864 -7.188464 -2.603648 2.39111 5.72108 0.57974225 -0.4002698 2.013894 3.065074 3.1774936 5.9524117 -2.0807476 -0.80842334 -1.4028233 -1.6487508 -0.53527796 1.6814001 -2.4244573 1.3346235 5.690176 0.99747306 -0.34655273 -0.96945626 -2.5932088 2.0622919 -6.558788 -2.0567913 -3.188622 -3.4849267 -4.151948 3.435745 -2.7220454 3.6717896 -4.784141 -1.3752546 3.4846697 0.9379078 7.117209 -2.304493 1.0135592 0.3420253 4.6295104 2.708097 -0.45427126 -2.878618 2.493937 -2.986732 -0.9965257 1.496247 -0.30523235 2.8698382 3.6670845 0.20546123 0.57573575 4.2253437 0.83430874 4.1616263 1.3278567 -8.499052 1.285804 -1.2119354 2.6072743 -2.6372602 1.8908886 -2.5481513 6.3716784 0.3242918 0.9999169 3.2468204 4.829553 -1.6568437 -3.7779248 2.9443376 5.066134 -1.4254959 5.358969 2.535276 2.2994323 -4.0499744 -0.45665985 0.61677855 3.3431892 -4.8154097 -4.7614245 -2.8448398 6.3099103 -2.7683046 0.9528953 -1.390997 1.3574691 -2.5761347 7.8044844 0.024983622 2.1336768 -3.7037046 1.5516554 -4.3673725 -3.2008896 2.2705042 4.500717 4.0185947	L-lombricine dizwitterion is a zwitterionic form of L-lombricine where the carboxy and phosphate groups are anionic and the amino and guanidino groups are cationic; major species at pH 7.3. It is a tautomer of a L-lombricine.
84998	6.6909823 4.4392443 -2.7191951 -1.4118531 -0.6623768 2.737593 -9.334424 1.7070415 -6.2965555 5.7748957 5.336125 -5.35199 -2.2146404 4.777904 -2.595266 0.26901144 7.6275597 1.2982758 -2.6560478 3.9216187 -3.4600084 3.7188852 -8.715679 -3.7548754 -3.2246397 0.30894867 0.049235255 8.786298 -3.4694583 -2.6487527 2.026423 2.4383621 -1.2140955 4.864876 5.3046436 -3.286113 0.10276341 3.5028908 -1.6081952 -2.527047 -6.235164 -1.7315733 5.798747 3.3893576 -2.3262424 -1.2392265 3.7317014 -5.8373666 -3.7525978 -0.7441277 3.787813 -0.53540957 0.7951177 -1.0925357 -1.9970608 2.8700693 -0.9639164 3.1118736 -3.4150846 -0.7712561 5.80297 -4.852179 -1.2754254 7.2607455 1.4141318 1.3923836 -0.21165973 0.12339854 2.6134088 -0.87766325 -0.67435884 -0.27027687 -1.095632 -0.63215286 0.742612 -2.1454198 1.5126089 9.044644 4.385923 4.7083516 -5.608705 -4.647151 -1.840258 8.20498 1.8899274 -6.288455 2.3697512 -0.95505565 11.922354 -4.399053 0.49140647 -1.514494 -4.2546186 0.92172253 -5.122997 3.9914496 -4.5497317 -3.907185 -1.1661518 4.120704 0.7218832 -3.5322413 -5.65597 -0.91082996 3.0329978 3.4668436 -1.3381271 -2.6999724 -2.8614013 6.144785 -4.112192 2.7740858 0.9387969 0.466896 6.9079094 -4.9204865 -2.8882198 -0.16539228 3.3631833 5.0060515 -0.8535663 0.37256604 -2.864017 0.0013494194 3.7416563 -5.436488 6.6788898 4.4674873 2.118268 5.4481983 1.8931869 -0.73921686 -7.264058 6.2356386 3.8418438 -2.190447 3.8165529 0.6682395 2.2228293 2.1910083 -0.9163582 0.20857209 5.3073964 3.7374973 1.4541913 0.010667589 -5.8612785 9.228849 -3.7016137 0.4198419 -1.1425343 -0.25763038 3.0727415 -0.3729237 0.36585176 -0.8027471 0.15732154 3.4717472 5.082558 0.12579453 -4.2380056 -1.9341593 -8.351491 -1.9843564 -2.7551 -4.7688956 6.859746 2.9349275 0.71552706 -1.8071319 -3.3803446 -0.64852077 2.531505 -2.8462555 -1.0532835 -0.27926373 -0.46785432 2.3895745 -6.0959334 -1.140843 2.4974573 2.9159367 -1.6128474 1.3428087 4.01051 2.3301876 2.418985 -1.3382481 -0.38351685 2.8994062 7.8314643 2.0100074 3.5371063 -1.3819325 -4.3892293 2.0238497 -0.24147591 -0.19408838 2.8862193 2.1199436 3.2051442 -0.82835597 1.3868299 3.441998 4.1843348 3.5968997 1.7453716 -0.31129968 -0.92532516 4.893178 -0.046609204 -0.9815749 0.29613584 -0.9018177 4.510714 0.4071455 0.84393585 -6.7987676 -3.4503295 2.1460469 4.712173 -4.120152 -1.7366986 -5.239345 -1.9052671 -1.4425846 -1.3202217 -3.8832536 -2.3909578 2.6454322 -5.4272585 -3.794103 2.206307 1.5855619 1.1862432 4.672946 -0.63157654 2.505944 0.028027529 -2.631627 0.4388113 -7.8248553 -4.8651915 0.89393145 -4.445798 -0.91792184 4.4450784 1.0663428 -4.323748 1.8860891 5.2352333 1.6402111 6.594213 1.5058236 -1.9644785 4.2583213 3.6106951 -6.1258955 -1.7366018 -4.983658 -2.633558 0.6907382 -3.7986772 0.52111524 -3.5433443 -3.272278 -3.0264692 -1.1646837 4.9264402 4.2992907 -3.6777053 -0.7693264 -1.0324852 2.9831169 7.142952 -4.406941 -4.249429 -1.530889 -5.1310143 -3.2062435 -7.126009 -5.1146536 -4.1884813 -0.56537384 2.3883057 -4.082047 -1.9730927 -3.8662536 1.8905886 1.7447255 0.8318201 -1.6170242 6.791449 -0.0673887 1.7223926 -6.794426 -0.32213658 0.21624507 -1.444151 4.3211346	N-cyclohexyl-N'-(2-(4-morpholinyl)ethyl)carbodiimide is a carbodiimide having cyclcohexyl and 2-(4-morpholinyl)ethyl as the two N-substituents. It has a role as a cross-linking reagent. It is a carbodiimide and a member of morpholines.
1083882	4.022103 8.373457 -2.8316946 -5.792117 -0.8791216 -3.6491473 -10.671164 3.7233524 -9.64356 7.5584536 11.146309 -9.453299 1.1268706 9.184773 2.4886158 -1.6091727 7.880713 1.3347541 -8.133341 8.421383 -8.160429 -0.35962564 -6.6429005 -7.560934 -4.753841 1.1641135 0.6899775 12.658513 -1.7774304 -8.390159 2.2681162 2.2169406 0.7858944 8.560624 5.922177 1.261043 2.5986102 4.969121 0.94390213 0.17065902 -7.7177196 4.442737 9.989927 -0.9595029 -3.5090759 -2.0425062 9.718295 -7.3219666 -5.944483 2.3586843 11.000895 -1.060863 2.8379362 2.139484 -1.0178369 3.9369214 -0.47358847 0.10845554 -7.6634626 -0.49414706 3.924372 -4.7326226 -1.4573514 9.173493 -3.2035701 2.1322806 -1.777971 -0.64982635 1.3907201 1.7200694 -2.1359012 2.1362798 -3.9372377 0.3557124 -1.2872096 -2.2662587 -3.4825807 12.153807 8.62999 9.112847 -3.7845402 -6.9012055 0.3688866 6.755635 2.336616 -5.769566 2.4367514 -2.911913 16.914228 -5.5903087 -1.0116116 -7.375649 -3.0077376 5.3294644 -1.4606949 7.2208853 -2.3320088 -4.6781263 -7.1837664 1.2646048 -2.1870024 -9.287705 -9.817725 -2.6380892 4.866969 3.193143 -4.323712 -8.768622 -4.3621597 10.115051 -5.781005 -1.9751626 -3.7220592 -2.2484834 9.808695 -7.1890635 4.1901574 4.061754 3.104465 9.469048 0.7661066 -0.17631938 -7.640017 -2.513338 12.283817 -10.668177 12.812612 7.2009783 1.302805 6.816032 8.020379 2.936602 -18.088669 9.282284 12.301285 3.3248463 1.4351585 -4.336564 5.9199967 6.625928 -2.6188488 0.25186765 2.0922918 6.7927756 8.817646 -7.553475 -6.1377497 9.512435 -5.3355947 4.0204697 5.8451085 -3.7235227 -10.318015 3.261817 -1.1588618 -4.0654697 4.6947145 1.7108058 6.4844866 -10.079841 -6.2119126 -3.0670452 -13.693354 -3.5124738 -0.6695601 -9.279449 17.152523 8.242804 -4.058705 -2.8027773 -2.4421217 -4.040954 9.738113 0.3659924 3.80011 -4.164285 2.2301378 3.726323 -9.806654 1.6818452 8.745679 1.4205071 -7.360132 2.3011632 8.121262 0.5604137 -5.1001267 3.914457 -4.799175 1.3997297 13.844341 0.10661969 4.7297316 -6.9851007 -5.102136 -1.1284583 4.014687 -1.6828983 1.1682196 2.4589667 5.6780367 -7.829209 2.5109012 6.580158 3.835489 5.1204524 3.532777 -0.042491138 5.519963 9.783047 -0.17217758 5.162303 3.2923498 4.155187 10.069274 4.194644 -3.3193078 -1.7939055 -2.7248802 0.7123976 7.973251 -12.006889 -10.010426 -6.008077 -8.201169 -2.3341017 5.649801 -4.693003 -0.48618945 1.0777756 -2.74212 5.8150125 2.129125 -3.2596262 -0.29268894 7.275704 -2.7481437 1.8786215 1.4165876 -4.3099184 -1.1519796 -8.166025 -8.6411495 0.2439603 -7.7870054 -3.2716758 7.1219025 3.1340108 -8.772734 1.0006455 5.4574413 6.0356393 10.050776 0.2314932 -6.649564 4.8260756 6.038615 -7.5998526 0.055624418 -10.583987 -5.384709 -0.66351515 -8.467717 5.338985 -8.586842 -2.8900557 -4.091423 -0.40180212 6.1466517 7.708519 0.24076255 -1.0621631 2.2900362 10.235432 16.404877 -9.41945 -2.3519483 -0.024328984 -3.0273585 -5.630218 -11.472732 -10.805601 -6.478578 6.6689234 2.6282911 -5.579729 3.109777 -5.6071615 5.470708 -0.5718955 4.848913 0.047383007 10.430286 -1.5336497 2.442111 -9.689839 1.9091284 1.6571695 0.3750118 7.793578	1-(N-[2-(Benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide is an organooxygen compound and an organonitrogen compound. It has a role as an anticoronaviral agent. It derives from an alpha-amino acid.
25229568	2.950806 16.870205 -9.333977 -5.47302 -3.3219228 -15.474263 -19.545567 7.7166348 -6.337602 5.3088794 14.869298 -15.394509 -1.4617274 22.331127 6.3348784 -4.6434307 12.674527 4.916245 -14.452242 13.73627 -15.508503 1.799938 -8.71795 -14.246847 0.031771928 -3.3927624 -4.753908 22.704166 -8.000502 -8.642934 -3.0332115 -1.6485316 6.359787 8.960319 1.045086 6.630781 6.1052127 5.0689964 -0.64734447 -2.2551308 -7.745705 3.971468 10.594692 -7.229966 -2.766836 -7.1339993 20.162561 -14.54382 -3.7600048 2.3124146 15.686916 -1.0551116 5.842713 5.945499 -9.15193 2.8985136 -9.539891 -9.926003 -11.313979 -1.5628558 0.88981235 0.2124657 -7.7721176 5.309461 -4.3214884 6.619702 -3.020022 4.093652 -3.310188 9.061407 1.9212217 4.07824 0.39560682 -2.3800075 -0.018368412 -10.114741 -11.014675 22.451738 21.941698 21.583435 2.108916 -11.081746 1.8284662 9.461155 -1.0059729 -9.8191 1.9098736 -7.8352594 27.962763 -13.246132 -0.71575665 -16.007954 -7.3932576 2.224581 -5.4005527 7.586915 -3.6387515 -5.661016 -15.773429 4.2706985 -7.8923655 -14.872109 -16.678522 -1.7132145 10.847262 3.5583305 -3.2694395 -13.982645 -2.2728744 9.923691 -8.945268 -6.1874633 -2.302469 -2.576254 19.122324 -8.738852 4.13314 1.4915581 7.234704 16.175467 3.1526155 -1.4412906 -13.396614 -3.773415 21.37622 -17.222649 17.761509 13.619869 0.37030375 9.738509 14.361446 0.3111972 -22.228863 6.609996 20.861395 8.907392 2.9782093 -6.6714277 1.9144778 15.815353 -7.903248 -1.3384663 3.1061835 12.029531 18.515602 -7.3549943 -11.005677 10.117573 -10.378851 2.2794206 19.47681 -15.041816 -21.137434 1.4685103 -6.5904484 -2.1217933 8.079089 -0.3299153 1.5256603 -15.058341 -4.174404 -2.355215 -19.469233 -5.7482047 6.0362706 -14.84066 25.351965 7.9662976 -8.862192 -9.109324 -4.011215 -6.006052 15.928741 -2.3378801 6.370962 -4.924657 3.9787352 3.9329333 -12.470182 6.9475102 16.122032 4.6770144 -13.785404 -4.9817634 8.706124 0.022638455 -14.045398 10.364 -3.9906292 3.7602832 19.913353 -2.4843473 6.362523 -4.502325 -15.370134 -5.0653534 10.423714 -1.8581471 -1.8621765 0.52647936 8.696075 -23.230953 6.6607323 8.575799 6.821013 10.314609 4.398018 -7.7581787 11.323962 11.274968 -2.8176396 14.544788 4.0596375 6.836355 14.3747225 3.854644 -1.7395083 0.29581198 -9.275307 -2.7981465 13.252773 -23.600065 -14.440491 -11.5686 -14.792769 -5.776846 14.5710535 -9.189707 3.624912 -7.538671 6.515827 19.39385 10.409518 -3.4802103 -3.4150891 3.2889311 -4.9484696 4.9126177 2.012256 -2.9769628 -1.9420615 -24.23435 -18.00351 2.3872254 -9.365228 -8.999745 15.14963 4.127598 -14.296457 0.7487171 9.0790415 16.930502 17.835295 -3.582212 -12.335686 1.6940048 11.879978 -10.822105 3.028172 -18.01669 -4.3835254 -5.9484353 -14.889703 9.600639 -20.927626 -8.749939 -7.416233 1.1184096 5.8093386 12.094468 4.635988 -5.02274 0.9677954 25.50734 26.570457 -13.442931 4.7583146 5.781379 -8.24603 -10.269587 -25.000023 -18.958193 -15.722826 15.3133745 9.759668 -13.377201 4.6738815 -1.418148 12.50353 1.2830641 3.442552 -0.8385557 21.083511 -8.025223 7.1978006 -13.478357 4.487628 -2.4034135 2.2933993 12.327013	QSY21 succinimidyl ester(1+) is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an iminium ion and a xanthene dye.
139036268	-0.29031697 4.745499 -1.0452325 -4.4429216 0.32918543 -8.360883 -6.1579914 3.103317 -3.677569 2.8900607 8.725174 -6.5915313 3.0986488 5.8962092 5.0693197 -1.5097649 3.3130343 0.615561 -8.793495 4.224199 -3.908432 -3.8738885 1.2599021 -7.183768 0.16793436 -1.2789383 1.8577875 7.899617 -2.8394177 -3.7229028 -2.0048358 -2.0756907 2.854608 2.3790526 1.5023086 4.436068 3.5665648 2.0744777 0.89918774 1.1260371 -2.009003 1.174461 0.68567157 -5.111501 0.029964983 -0.6529243 6.4728026 -3.309601 -1.1812811 2.8905907 6.7799726 0.9614048 1.002897 3.0082436 -2.365177 -0.37515473 -5.7612457 -3.3771107 -2.0793695 0.010044333 -1.4170943 -0.2513038 -1.564426 0.33398908 -1.077396 1.9317995 0.57110953 1.5965359 -0.75462943 1.4289244 2.846538 0.735098 -2.5210705 0.42325962 -3.177533 -3.569512 -6.43116 6.623187 7.2597003 7.1502533 1.9603636 -4.190901 0.31526345 -0.08826255 -0.62600625 -2.164281 -2.1576538 -2.277725 6.6399393 -2.2331495 -0.8384064 -5.6703124 0.62364143 0.8225719 0.51080304 0.2153902 1.7805184 -1.023572 -7.7738748 0.46385187 0.32654488 -4.7456594 -5.4476137 -2.309403 3.2796655 1.0402753 -0.31329638 -4.1859264 2.878001 -1.4142141 -2.0589879 -2.821924 -4.178049 -2.6116452 6.195728 -2.8111863 1.8274071 1.3569838 1.4478915 6.0820193 3.352709 -1.8681331 -3.3938208 -2.5390778 7.3328476 -6.0836124 3.321687 5.6222057 -1.7356502 0.55331385 2.9521544 -0.39659634 -7.7353125 -0.26185665 6.051173 4.791391 -2.3047025 -6.9573774 2.908589 5.7792234 -0.91282725 0.33356225 -1.4120753 3.567197 8.695238 -8.393767 -2.1254451 1.4605067 -4.1511407 0.5542807 7.1538734 -4.0948796 -11.264785 2.3715608 -1.4578297 1.0265683 2.6934748 0.027586877 0.22090885 -6.7670674 -2.1011887 0.26762673 -0.06770063 -2.1110716 7.467956 -2.3126726 8.7493725 4.4319005 -3.436887 -4.0907974 -1.0981665 1.5604599 5.624651 -0.65971017 1.921921 -1.7684348 4.804554 -0.18682215 -4.039545 1.1201087 6.4189754 -2.7753408 -8.523286 -3.0065827 2.10115 -1.1576817 -7.349503 1.8892847 -2.3538783 0.66954935 5.678962 -0.4715036 1.0848773 -0.5168233 -5.2122793 0.17834698 6.4090123 -1.8048021 -0.50994796 -0.59754044 0.49969244 -7.6409616 1.5716522 3.0597918 -0.64324886 -1.0237095 1.2506592 -3.2070735 6.826389 1.611726 -1.7336528 6.49704 2.3875275 -0.81384116 4.993261 -0.3968596 -2.0722523 1.2063934 0.09593987 -3.2934248 2.1303074 -4.707447 -6.9946117 -1.2213651 -6.0387473 1.5263596 5.2242775 -1.2922468 1.2027353 -3.2465987 3.298809 8.819808 2.0933433 -1.7637973 -3.3678145 -1.4077203 -3.7273936 -0.66210234 -0.05250583 -2.388651 0.016381927 -4.2545757 -2.9108853 0.12069219 0.9672372 -1.600993 1.053343 0.86376905 -3.184094 3.2283096 1.7699594 5.8923483 2.1621008 -0.0536644 -4.0538516 -1.2732255 3.3499093 -4.094975 0.864795 -5.6560664 0.27862573 -4.9209514 -5.524087 1.7119405 -6.552308 0.30149055 0.51254433 1.379257 1.0182709 3.1159554 2.7784762 -2.2068663 1.4883261 9.088812 5.352456 -2.2735744 4.0237675 6.07642 1.315481 -0.43287098 -7.9483767 -4.20321 -3.9076195 5.5023737 3.524728 -3.3858933 4.176013 -0.6797061 4.2241273 2.091687 1.3264161 1.8379693 3.4436505 -1.3269833 2.1990464 -3.2213893 2.9027305 -0.22372496 2.4107904 4.0220547	2',3,4-trihydroxy-trans-chalcone(1-) is a phenolate anion resulting from the deprotonation of the phenolic hydroxy group that is ortho to the acyl substituent; major species at pH 7.3. It is a conjugate base of a 2',3,4-trihydroxy-trans-chalcone.
49852416	-4.5638485 8.108102 4.09826 -0.72744673 1.342871 -28.411388 2.8872116 0.9286428 15.867756 6.9031305 2.3759248 -7.5922093 -11.697812 6.646513 7.6160865 -5.391243 4.9951735 -11.946359 -32.309723 15.262567 -9.830166 -21.729622 -15.08478 -7.933615 -11.216112 1.9632459 4.3999467 9.057504 -0.534189 -9.282229 1.518491 -3.6124976 3.6941476 13.288691 20.534643 2.352626 -7.270438 14.778517 3.380958 -0.38330066 -13.387765 6.9247856 -0.993487 2.9785266 -6.1617494 -0.07041147 1.1880138 7.25693 -3.4786928 28.20856 10.948532 -3.2092226 14.956858 5.0184507 19.913425 0.78073597 -6.3371606 13.257776 -5.4592037 -3.9623992 8.146591 -9.074886 1.5954477 6.1946297 -10.9427805 1.5903769 7.832703 4.9114327 0.43817896 -9.190792 3.0488207 4.484398 -14.852916 5.097534 -1.3833575 -9.157352 -25.03305 15.548785 1.2140005 5.4016933 -12.960651 -11.37407 -8.523734 4.6471963 7.013013 -4.333158 9.499976 5.0231657 12.162174 -3.5341125 -2.3944628 0.47590774 -1.4205893 7.5749607 -3.6780586 -4.455388 16.120813 1.176761 -0.5595774 -3.8366876 10.455396 -0.13947916 -19.871254 -0.21874101 10.813787 4.1074696 -2.9541702 -1.2200489 3.178903 8.002658 -13.93389 7.223879 3.7925317 -2.704497 19.297878 -10.721627 -4.3779435 7.874008 12.642186 12.920779 13.617057 3.1289802 -15.60599 -7.749242 10.785675 -25.47323 23.89646 10.64884 -14.8959675 12.298632 1.3488759 5.8976974 -17.082441 22.93787 26.908958 4.936821 8.942202 -5.254432 22.15394 18.547916 -10.057761 -0.6205234 3.3754997 5.651633 31.348902 -10.864384 -10.387059 22.929108 -15.377011 1.2953895 12.042544 3.6833553 -11.623508 3.942636 1.3806677 7.3730235 23.527649 12.112524 26.338797 -5.160928 -25.097027 1.1361718 -14.018523 0.2235423 8.232577 -5.380358 35.625546 10.868352 -16.926859 -0.10279008 13.00549 15.588755 12.400154 -2.5126493 -4.148226 0.89271796 21.363462 19.928999 -4.0957913 -3.3908448 -12.900892 5.914746 -14.061534 0.9530652 2.2657259 -2.4569752 2.9090881 -9.40188 4.753985 -0.6780417 11.030603 8.725194 5.381134 9.043866 0.5811799 7.543058 4.229025 2.3857534 2.2689896 2.4097128 -2.8536067 -6.080226 8.836281 18.92435 7.102886 -0.14711472 -1.8156774 0.49799746 -0.018683685 11.484306 1.0785469 -3.887324 -10.061269 -3.8635867 -5.6858163 11.540607 -3.539625 -1.8355858 5.730334 -7.1306696 -3.536281 0.6482472 -4.647976 12.8073635 -5.5759044 -13.02795 -12.238949 5.7028384 5.4102387 7.4436946 -0.35582536 5.391446 2.5045512 1.9459285 -2.4128077 2.3739507 14.608174 -1.3461993 -19.299313 -8.9865 -2.7862635 -2.0894318 -0.87473005 -4.1476126 10.037712 3.0436895 4.9389973 -10.609269 -4.508244 -2.8587873 4.256968 5.94693 -6.1701226 7.545361 5.193303 11.003628 0.37725222 -19.419666 -7.652088 3.6371038 -7.0032763 -8.984918 3.7501984 -1.6763546 2.7461367 -6.3214808 8.556485 9.339809 13.006453 -1.581322 1.4889398 -0.089310594 3.3737497 4.6964183 21.269194 17.50333 -1.7298561 -9.500294 11.836778 7.950073 -1.9542351 -3.9595346 2.1675303 2.4174614 15.5214 -13.719942 -4.6409035 -5.2818785 17.303587 4.898343 11.436818 -10.301344 24.492077 -3.2183132 5.643176 -20.83003 -4.889692 -4.2544565 12.893617 6.596981	N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine is an organosulfate oxoanion that is the conjugate base of N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine, arising from deprotonation of the sulfate OH group. It is a conjugate base of a N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine.
5318645	-4.343719 5.09575 0.6964948 -2.4797091 0.6222339 -17.271801 -4.789785 1.838733 5.979488 1.9956299 8.137494 -12.126961 -4.6146436 17.326145 10.478502 -0.97166026 8.463283 -3.8300161 -23.34717 11.037127 -5.799699 -12.2345 -3.558889 -8.324196 -1.9914292 0.07301974 -0.80883723 10.565123 -1.868848 -3.8280296 1.2543616 -1.036523 6.6885004 7.389512 8.489179 4.2483387 -1.9661413 6.1702137 3.0080335 -2.8835526 -5.565185 3.2462173 -2.8884475 -7.4318004 3.0172825 -2.6587577 8.25117 -2.0319843 3.1205356 16.68989 8.885616 -1.8571944 6.4906654 4.818819 4.387154 3.003055 -8.077161 -0.8132359 -4.6879745 -2.6376002 -2.561122 -5.905474 -2.5541692 3.829092 -2.664652 -2.2935603 2.5043077 3.822174 -2.41296 1.8464763 4.372134 -0.027750537 -3.854651 3.436952 -2.5793922 -7.677335 -13.91213 17.374168 8.060771 8.736336 -2.2529395 -8.468137 -2.0955603 0.6850911 3.7153301 -1.4066808 2.4812062 -2.1285954 14.089398 -6.381603 -2.2188194 -7.997215 -0.5009222 0.29492813 2.9289384 -1.1670916 5.6259656 2.064349 -4.5739317 -0.6965903 3.472665 -8.905648 -13.345934 -2.4306023 9.548261 4.4932117 -0.05660631 -4.1560526 4.1695147 -0.2614326 -8.163318 1.324678 -1.0441321 -1.4446944 14.472996 -8.714647 -1.1831911 -0.22809032 7.5513973 10.942053 9.587361 1.9966128 -10.7035055 -4.314456 10.604126 -15.353275 11.316482 8.710157 -12.053812 5.2561646 2.36417 3.3539314 -12.980717 6.4109025 20.678463 8.607392 0.7856937 -5.621863 9.889437 14.249187 -7.780398 -2.5128477 -0.927778 7.3636136 20.44602 -9.749915 -4.7832637 6.6071343 -11.126449 1.7875248 13.384706 -1.8734353 -19.20505 4.5583825 -5.35879 6.892192 14.063512 4.7906775 7.9723816 -10.799044 -10.499397 1.1588724 -5.0432053 -4.454103 13.789891 -4.266489 23.176304 8.137102 -5.423279 -4.3647904 4.1273384 7.4012938 10.31605 -4.4599166 0.8979247 -0.11559565 9.511875 5.741029 -5.52812 3.3500433 -0.47330797 -1.4022895 -13.548073 -4.0254536 4.6866302 -4.5650296 -4.3428764 0.4264455 0.67946875 1.081121 7.972443 0.5355914 2.0396717 3.7720153 -7.361097 2.678246 4.384131 -2.2722087 -1.5635306 -2.088613 2.7040424 -8.675283 5.0580416 8.194448 1.027888 -1.1909618 -3.84298 -1.7934566 4.3213887 5.56937 -1.9870677 5.348108 -3.5752578 -1.8966125 2.2703598 4.59522 -1.9776835 5.889008 0.5728805 -7.172676 1.1244782 -9.699262 -5.769161 1.7989836 -7.5000076 -6.5940347 5.125132 -2.2982366 4.520249 -4.6554513 4.4833975 10.803555 3.9735446 -1.6712265 -6.097326 -0.66714233 2.4642363 1.160866 -6.209913 -5.2014217 -0.979241 -7.713776 -5.817851 -0.7888751 6.430472 -0.5027312 4.4266953 -3.7048473 -3.8393178 0.96688724 1.7038776 7.711296 1.6456227 2.7408752 -0.8055649 2.776689 2.5423472 -12.997621 -0.9020644 -5.468202 -4.233466 -8.436315 -4.095979 5.61573 -7.4060383 -1.898936 2.0371113 2.0739315 4.066417 5.2983546 5.25827 -3.157242 -0.41039568 12.141124 16.772259 4.998054 4.963779 2.365572 5.894566 0.7295704 -9.213174 -8.945601 -5.8397565 6.5602174 10.389876 -9.247511 1.6177026 -1.7677605 13.251224 3.8572326 1.7555919 -1.1610205 15.275424 -2.9231894 4.7807393 -10.147504 1.5172851 -4.3627963 5.9032726 6.3037686	Isorhamnetin 3-O-beta-D-glucopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a monosaccharide derivative, a glycosyloxyflavone, a monomethoxyflavone, a trihydroxyflavone and a beta-D-glucoside. It derives from an isorhamnetin and a beta-D-glucose.
10390162	3.3232343 7.557787 0.5412251 -11.599465 -4.1155024 -11.469206 -3.966601 2.2070696 -5.034686 0.67801857 8.243876 -7.8702593 1.0009632 -3.5039139 -3.0250287 -4.522695 3.1802588 0.46667555 -7.437073 7.220314 -8.786451 -4.982833 -5.624112 -8.348808 -5.825482 1.0245333 6.0127544 9.68809 -4.099115 -8.227451 1.7236234 -4.974321 -0.45584404 11.1023445 6.3232856 5.073595 1.0684705 5.3278723 0.6552045 9.016889 -4.1097484 -1.1133186 1.0066848 -1.3539855 -9.503401 -2.0161977 1.6547924 -0.6442114 -2.5348704 6.188643 7.948912 1.8503002 1.3208585 4.263247 6.3355536 1.6847944 4.487959 1.3754667 -3.788351 -2.0332546 0.18499853 -5.2847595 6.5142927 8.54184 -7.1424847 4.228668 5.624644 4.8009143 3.6194513 1.9898542 -0.78447974 9.202845 -9.541458 -0.97386146 -4.8868814 -2.8828785 -7.7127542 1.9675729 3.176364 11.1812105 -10.741886 -6.691957 -4.757026 9.265289 6.8180714 -8.408462 -0.7564529 4.46526 11.559618 -1.3552741 -0.7851599 1.9160621 -2.3443084 9.71969 -2.452926 5.741411 0.51240593 -0.039398 -3.9165916 1.067126 3.0449572 -2.102787 -7.6793914 -4.9697423 -0.9227383 -3.213052 -6.904354 -6.050012 -4.065625 10.753197 -6.159074 -7.0583873 -6.6994386 4.4527206 2.8107908 -3.205537 1.6871681 7.247194 1.8448803 6.6238303 3.4988723 -1.3757906 -3.5649133 -0.7845438 6.1283464 -11.800127 15.444688 10.049344 1.513775 5.917754 12.221907 0.7734987 -12.405514 12.902884 7.9642158 -1.2395632 -0.44297713 1.8803167 14.574407 2.203988 -1.4154222 -3.710789 0.8910624 5.617027 8.083942 -13.857271 -3.7299273 8.460669 -6.589203 -0.05641243 0.3597147 0.18948905 -4.588582 2.2432747 -0.48478538 -2.152406 6.725469 4.023296 8.954581 -5.0909324 -14.351287 -0.83959085 -7.6226025 -8.424834 -1.3044025 -9.584797 15.461888 7.2347145 -9.520311 0.23913443 -3.8065689 5.5556617 2.9620457 2.9956582 -1.6067748 -5.8413005 10.122631 13.272427 -13.237576 -12.870891 8.197698 0.6532609 -5.1798325 6.908349 6.7586427 2.4421265 -4.7778893 4.774161 1.4750516 8.949608 9.222225 7.881019 4.2891927 -6.870046 -3.5127168 -2.2801964 6.112914 3.0377479 2.1824067 0.37619472 -3.2279534 -3.6558077 3.6817644 8.518338 -0.7839546 -0.3134471 7.469551 7.699456 2.737793 8.174458 1.6494155 -2.9843378 0.11497061 -2.7481515 3.78862 4.424731 -8.283637 -4.185427 2.9226873 3.534421 4.2300873 2.8223326 -6.6008425 1.7936859 -9.184942 0.74888796 -2.4295242 3.5428312 -8.644859 5.863933 2.034401 0.9292176 -9.954643 -4.3431964 6.851304 6.1979847 5.633247 0.53602827 -2.9131877 1.6976942 3.2218852 1.729939 -2.4792988 -0.5961925 -1.1723554 -5.5815816 -0.091403335 0.7928951 -7.7319136 1.8213481 10.994402 3.450271 1.5547132 0.79708064 -3.1209068 0.65815985 7.8437233 -1.9828749 3.3531964 -2.0155017 1.1362978 -5.9157867 -2.4491715 0.8627602 1.8246689 0.2132222 0.07462758 3.5348983 8.312373 -4.220994 -2.7109077 -2.2624795 4.320055 5.70053 9.881483 -3.9643583 -2.2835424 -0.8055957 -5.855035 -2.024721 -9.903432 2.0759573 -2.0260131 3.8795671 6.9210997 -0.059656516 0.49891025 -1.4779046 4.6381464 -3.3739486 12.581844 -1.3791008 9.418859 -6.291211 -3.0376651 -10.198778 0.021924466 -0.50571966 4.8641186 5.186916	Methoxysuccinyl-Ala-Ala-Pro-Ala chloromethyl ketone is a tripeptide derived from methoxysuccinyl-Ala-Ala-Pro-Ala by conversion of the terminal carboxy group to the corresponding chloromethyl ketone. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibitor and an EC 3.4.21.64 (peptidase K) inhibitor. It is an alpha-chloroketone, a tripeptide and a methyl ester. It derives from a succinic acid.
104858	-1.1748495 3.4644575 -1.5070019 -6.377756 -0.9571158 -6.920111 0.5667778 4.447335 -4.3183136 2.4746912 3.0881004 -6.825391 1.8499177 -4.6662283 -1.289988 -4.8271513 -0.1649167 -1.1699156 -8.408045 5.2901177 -6.334057 -6.2054553 -3.7464519 -7.4330997 -2.4575303 3.6948802 4.31187 2.774475 -4.792145 -8.49127 -2.491208 -2.8740876 1.8404355 7.8581276 2.0047007 5.459967 -1.9251475 6.2694473 2.0748985 9.152582 -3.534404 -0.4282476 -0.9710171 1.0130582 -9.2911005 0.8384373 0.68726134 0.89343643 -4.776154 4.675347 5.549105 2.5163727 1.3605438 5.0980444 5.855359 -0.003645439 2.3294485 1.0089602 -0.115667686 -2.7480528 0.25826636 -4.645686 5.9096184 5.420806 -5.9569554 4.262558 4.142437 2.3821526 -0.24082614 1.9043944 2.9858673 5.0297847 -6.5075603 0.8775271 -3.9624064 -1.3537582 -4.341831 -1.268923 0.6923603 5.3327975 -7.5216346 -5.519356 -2.5042677 5.670496 4.0488014 -3.9494948 -1.6066511 4.9912047 4.0177827 0.14366436 -0.93904793 1.8104419 -0.56572074 5.929235 -0.68154746 0.72901 2.0412982 -3.7865818 -3.0996075 1.533009 2.5185754 3.1477454 -4.2958026 -3.5764556 -0.5052364 -2.5733607 -2.6539857 0.12487725 -1.5864893 5.3799257 -5.3921585 -2.1581023 -5.76874 1.1040099 -0.8632575 -1.5971185 1.6218853 3.592869 0.99741113 5.6652484 1.7768605 -0.98283786 -4.471381 -2.2357638 2.5555408 -4.6368 8.290811 8.001498 -1.6102159 2.5479662 8.501825 0.5536407 -4.244267 5.729172 5.239548 -2.8097644 -2.0269892 -0.9090445 12.181593 0.14138734 -0.70929694 -1.2384479 2.4738176 6.535063 9.648601 -8.97214 -3.3249583 5.9275017 -5.3813033 0.7217333 3.1894643 -1.553317 -3.911601 1.900771 -0.6489547 0.79532015 7.0656877 4.5480285 6.0976634 -2.9828877 -9.696026 0.61740077 -3.6211808 -4.205549 2.1457498 -7.6246104 10.354654 4.558758 -5.1600842 0.24517947 -2.020039 2.9826677 2.8494377 1.1177211 0.06881982 -1.9674947 12.491149 7.028071 -8.043932 -9.327555 5.7724557 -2.425956 -5.5975485 3.1989136 5.627325 5.5720863 -4.0418143 -0.0026839674 3.5498748 4.320508 7.755444 6.5360475 2.6879027 -4.496406 -3.7795873 1.7317071 3.5714827 3.420315 2.6104722 -3.1810503 -6.738828 -4.089877 2.438794 5.1060457 -1.29049 -2.3876638 4.047545 2.022709 4.58773 3.4174194 0.6611255 2.7530448 1.8152316 -1.6128857 5.141054 2.4275737 -7.8688817 -0.76629317 4.42996 1.1429307 -0.48488313 4.2525587 -4.4203787 4.316205 -9.810574 1.4662778 -2.10145 2.758814 -6.1831274 3.6223042 0.4994146 2.8818731 -7.0829444 -3.8071558 1.6025372 3.0070179 3.8642378 -0.2221452 -1.6671187 -0.23686796 3.735923 -0.89242786 -1.3354837 -0.644384 1.0358891 -4.8924365 1.1164278 -2.3957245 -4.9793935 2.5289795 8.05806 2.7144842 -0.6508126 3.2222674 -3.3683786 0.14449546 8.022427 -4.211894 1.1745987 -1.6679754 2.0837543 -7.2431855 -1.980162 -0.64257276 1.3260015 0.35384092 4.81158 3.0175753 6.8860803 -3.8707929 -3.5619001 1.1538342 5.150067 6.023137 6.5376964 -1.3544137 -2.1151643 0.15799275 -1.9557972 -2.170135 -5.938974 -0.16315499 0.81209195 1.0373467 7.1361737 -1.0102508 1.080781 1.791529 4.84681 -0.77017176 11.017935 -3.494418 5.359489 -2.6730564 -0.5884347 -6.145752 2.2919683 1.6090208 6.7838473 2.6605039	S-nitrosoglutathione is a glutathione derivative that is glutathione in which the hydrogen attached to the sulfur has been replaced by sulfur has been replaced by a nitroso group. It has a role as a platelet aggregation inhibitor, a bronchodilator agent, a nitric oxide donor and a signalling molecule. It is a glutathione derivative and a nitrosothio compound. It is a conjugate acid of a S-nitrosoglutathione(1-) and a L-gamma-glutamyl-S-nitroso-D-cysteinylglycine(2-).
441964	-1.6002159 4.445768 -0.5396397 -2.9158673 1.0742415 -5.7241063 -7.7479496 4.780633 -3.9180477 2.724128 4.6998386 -5.6548824 0.5049636 8.403948 4.3363442 -3.9633505 2.9823935 1.6451575 -7.510503 3.214968 -4.9096346 -1.7581434 -0.73978853 -6.079124 1.4880737 -0.34157434 -1.5264186 5.574429 -2.8978274 -4.0239673 -2.7227688 -1.4172626 2.7603688 0.9463152 -0.685748 4.1999617 3.151728 2.7386262 0.058628865 0.33826566 -2.646553 0.8656337 2.419382 -4.415414 -2.1587071 -1.9581617 7.5001516 -3.3709655 -0.88202405 3.1666708 6.3404636 0.8534663 2.2412055 3.1975465 -3.5029416 -1.2869786 -3.1133032 -6.5316777 -4.3871965 0.62560326 -1.4063303 -1.0984398 -1.1897438 1.8301889 0.26831248 2.9087653 -2.173492 0.6494832 -0.3284136 2.340251 0.27104288 1.2940799 -1.7471802 1.399929 -1.6704195 -2.0785847 -3.5797868 7.346048 4.1651306 6.8294635 1.8411012 -3.4129348 2.9822557 -0.0225439 -2.1226056 -0.42009377 2.4478083 -2.4376993 6.2225747 -1.9173164 -0.46324208 -5.561277 0.12569724 -0.46338373 0.94886607 -0.51747704 -1.027967 0.35866296 -5.971029 0.06586079 -3.416726 -3.006314 -4.221853 -2.5253336 3.0232174 1.7124697 2.4814692 -4.6798654 2.7347386 -0.31615087 -2.244653 -3.5244317 -5.0591707 -1.6915379 5.860501 -4.019154 4.1696377 0.32234967 1.4138949 6.4512677 2.6093233 -0.15536542 -5.5176373 -2.1961746 8.0347 -6.992094 2.8545632 5.275951 0.32741246 0.20377177 6.2903867 0.8189572 -5.742103 1.8039815 7.2679605 3.6563015 -3.1203942 -5.1413074 0.4027499 5.4238605 -2.84646 -0.5385144 0.055774476 5.085567 10.041999 -5.3811555 -0.1129999 0.78712916 -6.4114957 1.2091285 10.2572155 -5.795146 -11.570651 1.6713655 -3.7040422 0.31548277 2.6706886 0.08483738 1.4971925 -8.078539 -1.2404978 0.33879358 -2.990205 -4.284535 7.468449 -1.7537119 8.857674 3.5103915 -2.3393373 -2.7038102 0.0030822307 0.07757278 5.8692756 -0.8630234 2.6519947 -3.3259976 5.6028714 -1.2524116 -6.7560673 -0.57259345 8.307269 -1.0923725 -6.5772786 -1.8410224 3.854232 1.1047636 -6.612865 3.5210173 -1.4424279 -0.18071152 7.2722626 -1.7254347 -1.5610807 -2.2379427 -5.502814 -1.9537112 2.473629 1.2140963 -1.2703966 -1.1922655 -1.0081624 -9.422046 0.45646283 2.9312618 -0.60601497 0.23160471 0.8829336 -2.593212 5.622967 2.2596197 -1.5410259 6.7881875 2.4163888 0.90588075 3.675054 1.2347383 -3.0787883 3.6143415 -1.1681991 -4.023268 1.3422606 -8.390444 -6.1599374 -3.6978538 -7.179438 0.86652637 7.3476286 -2.795334 1.0814605 -4.4717026 2.1005452 8.658482 3.364265 -2.129459 -3.3514202 -1.0397712 -1.0246692 0.96128654 1.1316677 -0.50260687 0.5587143 -6.148498 -4.9832053 -0.41580844 0.39145815 -2.8055475 4.0493245 -0.04275359 -5.2575717 2.0545115 2.0487103 6.088285 4.1783595 -1.9306493 -4.3668575 -0.3503462 4.794625 -4.380143 0.13545305 -8.199601 -0.3645233 -2.8440194 -5.4834757 4.5348225 -6.1346545 -1.1880865 -2.8293262 0.05503136 0.9634621 5.7658653 2.5762634 -2.2863493 1.4981285 8.23815 9.815136 -2.904078 2.958138 5.260691 -0.26676965 -1.3583419 -6.954007 -7.739011 -5.1036134 6.258775 4.0761027 -1.6272023 5.0250177 -0.67480654 6.1489305 0.28096136 1.5200465 2.0515323 5.3849125 -2.1166394 3.1451423 -2.4788578 1.7826444 -0.60829705 0.18221757 4.6402946	2-(2-phenylethyl)chromone is a member of the class of chromones that is chromone which is substituted by a 2-phenylethyl group at position 2. It is found in agarwood, a fragrant resinous heartwood obtained from certain trees in the genus Aquilaria. It has a role as a plant metabolite. It is a member of chromones and a member of benzenes. It derives from a chromone.
126843454	-1.5788636 7.215589 3.7558446 -0.23639417 2.518873 -17.053995 0.40086156 0.16825616 9.976978 3.5373895 -1.3068061 -5.1569166 -9.278269 6.5420084 3.38866 -1.9800855 4.43037 -6.5864563 -21.88191 9.613529 -5.032919 -12.335197 -9.775799 -5.3383503 -8.25784 2.6698046 0.85296196 5.297527 1.0115769 -4.935932 1.9183155 -1.2203146 2.8428223 7.7300158 15.398727 -0.089404136 -4.9262595 9.664768 1.3554567 0.04955221 -9.9343605 1.5529547 -2.064702 1.3847634 -3.5819845 0.47021118 -1.0717543 6.465397 -0.38771078 18.41699 5.058074 -2.5475135 8.089843 0.0012277365 11.67305 0.025004089 -2.2560077 6.8600597 -2.7503562 -3.1543784 1.8143942 -6.304286 1.9386312 5.113584 -4.30918 -0.6178937 2.9004874 3.2880492 -1.649883 -6.009514 0.7662388 4.8949966 -7.4672446 4.2674327 0.0066014826 -5.105392 -13.317476 11.016882 -1.4364913 2.6243377 -7.475052 -6.1874337 -4.0860586 2.7305522 4.2870493 -1.3161896 8.248561 3.0178123 8.19049 -3.7164116 -1.009825 -0.34145838 -0.96030617 1.4787935 -1.5263771 -5.1860566 6.3925204 2.4688613 0.65323853 -1.4041917 8.085229 0.6656167 -10.923822 -0.41736355 7.6279416 3.9127789 0.8388207 1.7650039 2.0685797 4.2953863 -6.6274695 5.1353474 3.3506627 -2.3266726 13.21278 -8.506045 -3.8748806 3.675597 8.700384 7.2390037 9.070895 3.2720444 -12.087527 -2.54394 3.8661363 -17.77358 13.5277605 6.9698095 -10.488126 7.3817234 1.1021059 1.843038 -8.694168 13.543351 18.625893 4.5197196 4.9333925 -2.093497 13.537412 11.523954 -8.04662 0.9041326 3.8235278 3.7355602 19.51052 -6.8633614 -8.233942 15.425128 -12.55888 3.125315 9.553577 4.0025735 -7.1357927 2.937953 -1.9044584 7.104324 16.741873 9.373436 17.140413 -3.9035797 -15.310615 0.72288173 -7.618252 -1.3999293 6.0216336 -2.3240252 24.972063 6.14237 -7.706139 0.7381654 7.270129 9.597807 6.975276 -3.8227859 -2.296804 0.36768153 11.662657 9.97539 -3.9959457 -2.990281 -8.956512 1.8061289 -8.724996 -1.0851973 2.680272 -2.414852 4.023016 -7.5184426 2.8039503 -0.7652681 6.911855 5.8117175 1.2579273 5.5045867 -0.4776867 7.1331797 0.6712794 1.9271786 2.279281 1.5394104 0.09921849 -1.5536482 5.5058985 11.553331 4.957198 -1.6317824 -3.773398 0.8382371 -1.1176382 7.3346124 1.0880201 -2.171531 -6.948915 -4.881819 -4.711981 7.293792 -2.360749 0.39820266 4.158078 -5.7810254 -2.1414616 -1.732392 0.14937751 8.450693 -4.901627 -9.18725 -9.186539 1.5203911 4.191292 3.210822 0.26571244 2.4608254 2.045407 1.7347894 -2.4390278 1.6093951 11.537149 -0.0022633374 -11.342109 -4.823088 -2.9784892 -2.0547194 -0.2660415 -1.0357025 8.581362 2.0077882 1.0703685 -5.9763427 -1.4199482 -1.0101627 3.2808943 2.6729722 -5.142907 4.8712606 6.587767 6.856294 0.26911205 -14.755482 -6.0176435 2.6474867 -5.928791 -5.7729053 2.521264 -1.1141686 3.7208748 -4.5267477 7.1564207 3.6279838 7.63878 -1.530234 -0.5427658 1.8329122 1.1663514 -0.11587958 14.063572 13.7193775 -0.9335343 -7.0359526 5.6685486 5.329036 1.6268361 -4.6188574 0.7395396 -1.4680341 9.861606 -8.117417 -4.6978345 -3.582042 10.370492 3.027747 3.6289 -4.135671 15.385654 -1.123586 5.0251365 -12.529246 -1.5799744 -2.9040327 6.625287 4.0996404	Alpha-D-Glcp-(1->4)-alpha-D-GalpO[CH2]2NH2 is an alpha-D-galactoside that is the 2-aminoethyl glycoside of a disaccharide consisting of alpha-D-glucosyl and alpha-D-galactosyl residues linked (1->4). It is an alpha-D-galactoside and a disaccharide derivative.
44229188	7.538839 6.3014894 -0.4376819 -2.2858872 -6.014449 -3.9619 -4.4723325 -2.1273437 1.3803654 6.2377734 6.6427746 -4.152106 -1.3588636 8.196746 -0.7165696 0.22090246 12.874707 -0.70260626 -5.7569838 3.946539 -3.4442277 -8.02773 -8.538766 0.42462498 -6.5397673 0.46324146 -0.018824622 10.731581 0.8647269 -2.6446354 1.7761118 0.29104042 -1.0019101 5.9544125 9.294794 -2.453689 -0.63652194 3.7599912 -2.352139 0.49314344 -6.124858 2.1938994 12.408451 -2.6883888 -0.88015926 -3.2881567 0.43261233 -2.0383735 -4.3707542 0.87252027 8.097507 -3.3666859 2.8786857 2.5233462 1.4179765 9.869512 -0.5414544 6.228623 -1.349798 0.27242562 7.345138 -5.4317417 -5.190345 11.299925 -2.1227043 -1.5655928 4.1948414 3.514526 3.5652514 -2.187673 -3.545068 1.1894553 -5.423774 -3.2893658 3.3445675 -4.0270905 -0.68645084 9.773641 4.458355 5.296467 -3.831099 -3.447036 -0.5791259 7.9360256 2.9414885 -6.0172367 2.6013322 -3.0924377 9.801816 -3.12636 3.3984535 -0.35968465 -6.4892077 2.8011563 -5.872568 4.502502 0.43518153 1.2581836 -5.039996 -1.8128904 3.9341984 -9.74239 -7.929532 0.5690986 5.4532733 5.1091824 -5.4141912 -7.558701 -4.0997295 7.3086944 -5.589533 3.7433386 5.1490674 0.4739733 8.010756 -5.0707483 -1.1139722 -4.135743 7.564537 5.354868 1.3819137 1.4077522 -4.6502094 -3.7197084 8.308535 -8.757679 8.174221 1.911585 -1.3182161 6.440648 0.38220936 0.9905162 -10.686762 3.098515 11.318671 4.14368 5.2065763 2.9444673 8.01923 6.1957116 -2.1140697 -2.3053496 1.8120307 5.500784 1.4796841 -4.3667674 -5.651824 5.810606 -3.0095947 -1.7686918 -4.9671626 0.8432382 -5.863569 2.4608696 4.9767303 -1.9574016 4.884344 3.2633724 3.420604 -3.615561 -4.753974 1.7612034 -4.587025 -3.067154 -9.197637 -2.623113 10.50787 2.4118226 -5.1649475 -4.7865305 -2.690005 3.4550743 2.2110443 -1.4246252 -2.2845733 -3.402233 -1.0467683 4.6807494 0.048204035 4.816181 -2.6682265 4.2065496 -6.667012 -0.20186692 4.1130304 -1.4403636 -5.106422 1.6842 3.7672048 1.2887571 7.856284 4.6375995 4.4702277 -4.4254103 -0.171031 1.0120606 8.379642 -1.4555461 1.6220176 3.3567145 1.6956476 0.45899054 3.6029105 9.191383 2.9406126 2.6107352 5.669731 -0.9057493 2.613587 6.04408 0.9925653 -0.9877945 -3.940105 -6.3863783 4.8077555 1.365762 -0.5378913 -5.6379356 0.5965127 4.394053 5.5156975 -5.2719946 -3.904926 -0.18234894 -1.5898027 -8.3474245 -1.7996949 -0.8249553 -0.008902222 4.881979 -1.200384 0.5585061 4.6541495 -2.3270547 2.169766 5.0084944 2.5038762 -0.075110085 -1.4479234 -8.1328945 -2.8535218 -2.678234 -7.69942 1.5183406 -5.257922 -4.3745832 0.72757864 5.378215 -3.7990441 -5.419268 4.05126 2.1993978 -2.8763638 2.3244321 0.7889144 8.638432 6.178798 -5.3077097 2.1326933 -1.3545458 -7.2835917 0.14931114 -3.2293332 -0.45683217 -6.217659 -5.0956135 1.7548233 -1.429525 5.43498 -1.5249156 -0.24686247 0.29328147 -1.4450604 9.705005 5.5303187 -1.617632 -1.1342212 2.0703719 -4.607266 -5.2263184 -11.373662 -5.0565 -3.5967002 0.97819996 -0.9856709 -6.302528 -10.1054535 -1.6822824 7.4680343 1.7939574 5.1576176 -2.3285332 12.048504 4.5654974 -2.9157 -11.682288 2.4750197 -4.796583 2.0168347 7.567885	Gibberellin A9(1-) is a gibberellin carboxylic acid anion that is the conjugate base of gibberellin A9, obtained by deprotonation of the carboxy group. It is a conjugate base of a gibberellin A9.
10367662	-2.105465 8.16332 -2.37608 -7.3497825 1.2554897 -8.289914 -8.992503 4.603783 -4.5814466 1.3792809 7.935574 -8.855703 2.0237865 8.070767 3.7794075 -4.015205 3.4741983 -0.554529 -13.260832 6.9471993 -7.5782113 -4.1937885 -2.1732402 -10.829927 -0.6151651 0.8613095 0.20064823 10.990006 -4.397283 -8.112101 -1.8603716 -2.631039 4.645307 8.024617 1.9182092 9.323248 1.681262 6.0034814 1.2326462 2.5217087 -4.083688 0.91812265 2.9781468 -5.7744646 -5.96466 -3.77341 10.1500635 -5.3924723 -1.5561936 6.086994 9.736771 1.2121782 6.2447786 6.9564066 2.0622346 -1.2820966 -0.5710679 -4.5248833 -5.3638277 -1.724791 -1.401525 -3.9219916 1.0146885 7.0691967 -3.5062904 4.4457273 0.35107672 2.8045254 -2.1272159 4.184736 1.7713017 5.0104737 -5.6165724 -0.020372847 -4.760372 -0.75156957 -5.695288 7.27392 8.107913 9.769785 -1.0272615 -4.3946195 1.017643 2.6504374 -0.3933991 -2.611602 0.34935614 0.7603344 11.449827 -3.8737364 -4.607841 -5.87547 0.7115176 4.1755285 0.83771956 2.1741996 0.9739727 -0.4318313 -6.9611397 2.266828 -0.21118164 -3.8339965 -7.619019 -3.9061313 1.8073248 -0.117759325 0.060168043 -3.9589326 1.0850961 4.6878147 -5.1139836 -5.293999 -8.452613 -3.2636638 4.3625493 -5.575462 3.9095726 3.67253 1.2938845 9.111079 3.2779913 -1.995059 -6.4349656 -1.9277245 9.852616 -9.271968 10.7062 7.338276 -1.0753455 2.7044659 8.986264 0.7506591 -11.128727 7.2612705 9.806481 3.3211694 -4.395214 -4.079679 8.604776 7.8529487 -1.911165 -1.523422 -1.7388002 5.581499 13.379799 -13.180407 -4.0611515 6.4763083 -10.521203 1.6469737 9.918276 -5.4200025 -14.1632805 3.2282727 -2.1944923 -1.6057904 5.4414 3.1762538 3.5894017 -10.920639 -6.067056 -1.0091012 -7.3950996 -6.264165 6.4227552 -5.7032037 15.122087 7.4812746 -4.786053 -1.7234867 -1.1660293 -0.6802256 9.113438 -1.3951907 3.0813537 -5.1372538 9.331493 1.0940899 -8.573632 -2.5718217 9.062413 -1.4911635 -5.6706705 -0.30075514 6.3944206 3.8234308 -9.392018 4.6695776 -1.6724302 1.4668195 11.670757 0.58822834 -0.75390923 -4.8013954 -6.317333 -3.8483388 2.5845497 0.20381531 0.88604593 -2.7307212 -1.2123736 -11.526037 2.2891214 5.4160686 -1.4217968 1.6654136 1.4803966 -1.8493305 8.218671 3.3707602 -3.474734 9.025781 3.841496 2.2656803 6.72622 3.3812323 -6.348831 3.5855203 0.70406723 -1.8751876 2.5916607 -8.35227 -9.998939 -0.9338416 -11.999306 1.5212908 8.989805 -4.7449794 0.17639202 -3.1370335 3.3859527 11.67897 0.073840916 -5.6879554 -1.1795032 2.1235814 1.6993325 1.2407403 -0.27720177 1.3951244 2.1464295 -5.65939 -3.9711776 0.16311125 -0.4886541 -4.7803555 7.316984 -1.2133361 -8.2524395 1.6865674 4.5222125 6.2616014 5.711289 -2.866381 -6.0026913 -1.2282932 8.968043 -5.773908 1.1697654 -9.052115 0.5817778 -4.604123 -7.0818057 4.8542476 -6.2531805 0.1076119 0.20251659 1.6093985 3.5548725 3.6855567 2.0623848 -2.4380405 5.1413145 11.706682 15.275152 -5.0732994 2.8389988 4.818393 -0.6097992 -1.2360065 -10.344738 -7.7328453 -4.300372 8.717652 6.046977 -1.0266261 4.7828655 -0.9715842 6.801135 -2.2205412 7.094226 2.2140932 9.046428 -6.0468197 4.0610256 -8.16534 1.7673008 2.8860865 0.98289156 5.1895213	3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid is a member of the class of isoxazoles that is the carbamate ester obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)ethyl hydrogen carbonate with the amino group of 3-({[4-(4-amino-3-methyl-1,2-oxazol-5-yl)phenyl]methyl}sulfanyl)propanoic acid. It is a member of isoxazoles, a carbamate ester, a member of monochlorobenzenes, an organic sulfide and a monocarboxylic acid.
162464	-5.19676 2.0608563 -1.2269477 -1.5694853 -0.54642403 -8.132368 -7.6812387 0.09619665 0.29851973 1.0609906 10.862467 -10.953456 0.013560504 16.83764 8.97098 -0.5863098 6.0856686 0.20134237 -14.613082 7.95982 -2.759957 -4.597345 2.3661678 -5.669932 0.50908554 -1.2208633 -3.0442486 10.326392 -2.9531183 -2.1870728 1.991634 -1.6413009 5.75426 5.4534054 1.2207971 5.3632536 -0.14308822 2.3013682 2.7019882 -2.7503927 -0.1215547 3.4926767 -3.5526202 -9.007601 4.9853497 -6.031762 9.574084 -7.223849 3.9773576 7.625037 7.369327 -2.6479516 3.7840073 5.1373873 -0.64130455 2.749311 -6.290268 -4.891636 -5.3145394 -2.585735 -4.654344 -3.6881232 -4.3869743 3.9732187 0.537214 -3.6035488 1.742177 2.2234917 -0.0035995543 5.732257 3.8148713 -2.4075203 -0.7261213 2.3374267 -3.1180937 -3.8132968 -9.819201 13.632798 8.863424 9.345726 -0.8014309 -6.0531807 -0.13431 0.14008272 2.2386215 -1.3137203 -3.0140998 -4.496229 12.889635 -4.297573 -3.296247 -6.9930005 1.2622377 -0.70543164 4.3301625 2.0620167 2.601815 0.7090497 -2.2478037 -0.30364817 -0.6135898 -9.490812 -7.9233127 -3.2604053 4.378208 3.6442502 0.37241468 -8.069487 3.2961314 0.26818427 -5.5503793 -1.7680527 -4.763361 -0.5957038 8.853777 -3.2996018 1.0006833 -1.5256168 2.8884125 5.9992614 6.0338373 0.7015775 -4.218707 -2.175444 8.916359 -8.908928 6.854311 5.3698254 -7.772954 2.5737731 3.1339564 2.1182053 -9.467725 2.214778 11.639961 6.406913 -1.7456021 -2.890731 3.734406 9.34173 -4.9059176 -3.4657822 -3.656023 5.144219 11.504343 -7.484362 -1.4465077 0.38024044 -6.327475 1.1285423 9.312258 -3.0283537 -16.2558 3.9841926 -4.956576 4.6965714 6.765618 0.7930777 1.4424291 -9.117424 -5.536671 0.95897925 -2.276028 -3.2449074 13.411223 -4.810679 11.682021 7.8066874 -3.689301 -4.118077 2.4538257 3.5464442 6.1586065 -2.6712253 2.9451063 -1.3077911 5.5742073 2.7552834 -5.246233 2.3093448 4.8789916 -1.8299128 -8.597478 -4.228844 4.667239 -3.6432803 -7.5759373 4.849258 0.7910678 2.253928 3.3942652 -2.4086697 1.6082952 -0.16732407 -6.645391 -0.6619527 3.0586183 -3.9912953 -1.0675339 -1.936012 2.6467152 -7.0931406 2.5534515 3.814537 -0.31538558 -0.2731589 -2.4019427 -1.2867169 4.836381 3.2001767 -3.91041 6.2124596 0.20241712 -0.6320242 4.336061 2.0335875 -0.88791317 7.642037 -0.8732182 -3.349639 3.7604642 -9.730218 -5.9886174 -1.748071 -6.856306 -2.2211788 9.854089 -3.5996954 1.9490865 -5.9146075 4.5833783 11.475104 1.3272991 -3.697119 -3.6309981 0.32789275 -2.409086 1.0137398 -1.2396481 -2.491471 0.38776428 -6.571249 -5.175439 -1.3830369 2.3018465 -1.872258 5.194673 -0.96952075 -3.1301208 1.466115 -0.88304895 5.7109947 7.216372 -0.012265012 -4.185262 -1.2381182 1.8688439 -6.4569926 1.8726467 -7.1719527 -1.2271688 -6.325561 -5.692229 5.9526267 -7.3251543 0.11608088 -3.0537107 1.2289547 0.28699252 6.2539606 4.8912215 -5.004617 0.5541958 11.105944 11.268911 -2.6522024 6.0805364 5.9974885 4.0761724 -1.5685794 -11.4386015 -7.3985996 -8.644474 8.395631 7.6326594 -4.8687778 5.292144 0.07268874 7.893575 0.7667749 0.62135243 1.2283194 9.017538 -3.8303783 3.6140184 -3.7466488 -0.012117274 -2.3100767 2.4090827 6.6568127	Cirsilineol is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7 and 3' and hydroxy groups at positions 5 and 4' respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
122198283	6.398726 10.787955 5.501844 -13.061279 -3.8392575 -14.249876 -6.764294 6.641887 -12.247919 8.795252 16.094687 -11.404013 5.5753617 -1.3854525 -1.3064728 -10.42942 0.53700036 4.8465023 -15.339048 5.0051 -11.030478 -10.348681 -7.0580735 -15.423898 -6.4739146 8.943305 9.435718 12.704441 -7.2636895 -13.403155 -3.6988356 -11.601317 -3.5445042 10.093485 15.6094055 9.380868 -1.4414362 10.396545 1.4280832 13.69667 -1.6698052 -12.10453 0.63502985 0.7775924 -13.01813 6.551725 -0.53988993 2.8020873 -7.6011114 5.1092167 15.265868 6.1260405 7.646045 9.941919 5.3848205 -4.951928 3.0307162 -0.20683777 -0.16977754 -4.617893 0.44067764 -10.179444 1.8326827 12.264236 -0.608842 4.69817 5.553759 -0.6477559 5.6081634 -8.686696 7.8894725 3.892641 -10.433772 -0.6815805 -8.403274 2.000421 -8.524267 4.464336 0.755682 7.4917827 -9.716673 -4.210555 -0.13804702 12.192599 4.580561 -4.6489797 -2.2353828 5.5403976 9.057268 -1.749385 2.3451955 5.5466275 5.0079613 1.3944062 -5.0746436 3.1449275 -0.056296572 -0.8749432 -3.9681046 3.7598944 7.169694 3.2772107 -8.6051035 -5.872702 -8.286291 3.0711458 -3.2108755 0.7567529 2.8199978 9.588106 -7.7518597 -3.6488614 -14.415858 -3.1549158 0.99776405 -0.73166347 -4.81356 7.10571 9.449148 12.377164 16.514774 -1.7787148 -1.0020702 -0.37299582 7.870667 -19.360912 15.38556 18.21209 -3.3874128 7.0113473 15.529786 -4.583514 -8.296575 6.6072645 10.08729 -6.005545 1.4731541 -1.5213699 21.043083 1.4917469 -2.3656666 -0.30417356 6.894937 12.7345295 15.417772 -19.256191 -2.7947276 11.597893 -7.4116297 -0.5888858 -1.5841812 -0.025362134 -13.925744 2.1928737 1.3045785 -2.2880564 4.2959714 10.41336 16.134693 -2.6061652 -17.568945 9.466091 -1.5968889 -11.19045 9.651179 -7.7328234 8.965323 12.01258 -7.9722786 8.098135 -2.2448933 12.938381 -1.2250533 2.3866444 -1.8692303 0.09904055 19.574457 8.132674 -9.331079 -15.975091 9.29572 1.904052 -10.518547 2.90403 8.153305 3.7885003 -8.886287 0.24647015 5.8389883 11.2889385 9.584597 19.241848 0.7902713 -6.509405 -2.7640786 6.6342154 7.06326 5.881866 7.504838 -0.3940972 -4.6734076 1.0196184 3.7271287 4.2766843 1.513484 -6.6260486 4.4759746 -3.0321403 7.379571 0.742883 -2.5937667 1.9830049 6.408101 -6.9899216 7.1147385 -1.8559332 -6.9988747 -7.6891804 8.377539 -1.6474642 -1.4236386 11.903628 -7.995161 5.36958 -22.29715 3.8087704 -7.0708556 -0.50214887 -9.779293 9.354565 2.4436247 5.582524 -5.7507496 -6.9861274 7.6971016 -2.6304138 10.698808 -5.378308 -6.1719837 -5.5706835 1.5160018 -1.7055322 -0.20991077 -7.4985404 3.836039 2.2494442 -3.1542778 1.1354418 -9.279306 11.388721 13.426671 5.006803 0.124479204 6.0870295 0.3966237 -5.714103 14.999325 -6.320919 -6.11049 -6.9528036 7.861727 -10.071425 -2.3716857 -4.3139133 3.9390593 5.977527 11.020487 -0.76571155 16.1053 -5.0282617 -6.0503 -1.3226218 5.8124747 8.195178 6.604963 10.300941 2.057888 2.5937731 2.1137927 -6.510908 -10.545471 6.0625105 -7.206901 1.5075042 13.810588 7.2021136 0.45158443 -1.348676 10.811455 6.3073115 18.082323 5.1686816 7.2726274 -5.3680224 0.87736887 -6.869911 0.35206524 3.1697388 9.532803 3.6362538	Leukotriene F4(2-) is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene F4; major species at pH 7.3. It is a leukotriene anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a leukotriene F4.
70679258	6.204491 10.775247 3.4897807 -16.12366 6.917952 -14.225115 -4.449027 12.318258 -11.364989 7.3868256 15.15335 -19.869747 2.214982 -0.5382948 -2.1011882 -9.639112 -6.0052776 9.316485 -24.975473 1.2652011 -14.836404 -12.410977 -3.2123306 -26.076416 -11.108868 17.530073 2.0825229 21.218729 -13.102935 -13.519693 2.6557403 -11.429874 -4.0418615 12.948013 18.119457 15.2275915 -9.994395 30.35469 -7.4173455 15.104216 -5.470559 -18.974752 -4.4309654 -5.5096135 -24.35492 0.83580106 -1.2576749 4.748732 -1.2350466 11.597502 18.170279 6.0572953 14.4435 9.35892 14.056475 -16.663267 4.496613 -1.0392351 -1.0198214 -10.550626 -3.2697353 -24.835905 7.5781703 26.553286 10.663563 3.2595353 2.0052876 -3.2449956 6.5479302 -7.5964465 -0.73012877 -0.0077578723 -12.802343 12.667506 -4.1919017 4.087658 -8.331426 11.59718 4.0524607 7.5903482 -15.625488 -2.5190465 0.6256698 14.5651455 3.844588 -3.6160653 10.543655 7.688588 28.72089 -10.377721 1.558721 11.118178 12.908294 -4.903295 -1.5467788 2.271579 4.7459903 0.8270523 9.5915985 18.16593 13.482279 11.345717 -9.507284 -2.644091 -18.729088 8.039166 0.47973776 2.3686082 9.724996 22.468401 -15.221701 6.6599216 -20.93178 -3.1582427 7.4896 1.7155519 -5.135772 9.182551 13.250997 21.475956 27.201035 8.262983 -17.792383 2.0528524 9.195424 -38.42545 20.84361 28.695215 0.68246925 14.976531 26.5717 -14.899758 -11.187157 9.30259 15.335843 -5.4502897 10.17945 4.7422943 31.645878 -1.8450781 -14.567498 2.542281 2.4004035 12.136965 26.828264 -33.995583 -7.9135237 25.283937 -19.931164 1.0160426 7.9756455 -1.5002303 -19.921232 7.467557 -10.9924345 8.159733 10.223803 24.258223 31.96899 -2.0170755 -18.872322 8.868329 -13.847447 -17.814522 18.415524 1.2330841 13.349542 20.006256 -9.771692 15.035036 9.444939 25.310928 -1.9630855 1.6638868 -6.215697 -3.9345796 35.069183 13.692058 -26.54171 -31.87767 3.2517858 4.646438 -12.118701 -1.2873832 16.759739 10.495173 -6.736767 2.3321922 11.661379 20.540482 9.871412 30.153625 -6.0910616 -5.561236 -0.42686805 2.756372 1.793664 14.416584 9.577582 2.9376092 -14.421806 -2.6754875 7.6455865 6.8974843 7.718844 -13.591344 1.9794259 -0.6883331 4.9740205 2.4932036 -7.043603 -3.9230669 7.517216 -17.770306 -3.752398 1.1914403 -13.196451 0.8748255 20.720016 -7.965513 -7.706795 11.822077 -10.098956 7.446705 -37.675877 0.88588905 -13.0602 0.23562634 -12.381832 18.160069 2.4494662 7.300156 -12.255259 -10.565413 6.0437727 -2.0485804 23.085987 -0.6873272 -11.372096 0.48937827 -2.584498 -4.5912714 8.986547 -8.623956 11.578387 8.505629 1.7025595 -5.4475265 -7.975851 15.843038 11.225579 2.536652 0.908055 7.290712 1.6092485 -6.150295 12.314795 -15.155956 -13.856094 -7.82073 6.4534345 -11.660226 -2.6460068 -10.6456 16.081074 0.98238945 4.7325177 -12.141534 17.098637 -8.320457 -10.569133 -7.7102723 2.8972204 3.2550945 7.517347 23.8816 -6.436022 -9.188669 14.605807 -9.588891 -9.080968 -3.032986 -9.421006 -0.9707185 20.902445 7.7069874 3.1715508 -0.9861752 13.409627 10.574141 19.443521 7.257298 13.79638 -6.2108893 7.908344 -17.150728 4.624309 4.095284 9.887663 11.15646	N-(2-hydroxyhexacosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
49792015	-1.3810407 25.084764 12.369343 -16.828548 0.77164054 -50.124397 -2.059039 7.8367963 12.08707 14.755491 12.673 -23.154942 -16.70224 5.712445 7.1168385 -10.605725 9.574664 -7.9786477 -64.934265 24.105505 -22.637503 -40.895275 -24.045721 -33.24007 -21.779926 18.835989 10.289603 27.77128 -7.3148823 -23.609161 9.034084 -16.762306 2.207566 29.857306 45.894928 12.949295 -19.457685 44.609333 -1.654427 12.881007 -26.588966 -5.93045 -1.7994567 -2.151572 -23.756367 -0.3556701 -6.950495 22.109169 -7.585407 53.807693 29.252718 1.0713775 30.775345 14.610185 37.57953 -9.416229 -2.428135 23.170849 -6.1592793 -12.09691 8.478846 -35.037758 7.212016 36.79023 -4.097361 -0.49679124 12.298947 4.507775 4.3047576 -18.63833 0.89237404 7.188906 -31.379313 16.657375 -4.6269264 -10.546748 -36.288815 32.405373 2.043337 10.023683 -33.460915 -19.098763 -8.84562 20.142035 17.430853 -9.273336 23.43181 11.843162 39.71407 -15.178073 3.2247381 8.7976675 7.9017496 6.7012815 -2.383902 -5.6558495 19.303389 5.2425933 4.5265684 4.820507 30.974585 5.2880664 -37.452526 -5.5946145 4.753784 14.956481 -4.412252 7.9972296 8.270619 28.053083 -24.038427 18.384151 -8.179368 -7.3745656 34.24306 -21.731525 -15.188222 20.330832 32.344536 33.35729 36.69613 15.108734 -35.505245 -7.7431717 24.35329 -63.584732 44.85689 39.05398 -23.757956 27.857191 19.191088 0.8175417 -36.809303 41.921505 56.773464 1.0002567 15.30235 -2.6571493 59.895157 26.286615 -27.594276 0.3652241 9.118116 20.266273 63.976475 -46.848354 -24.507465 52.41495 -38.488266 5.632003 19.405502 10.1093025 -33.55936 14.647474 -5.716878 17.175816 48.006573 40.569164 65.743 -11.473669 -55.012585 3.6042817 -28.5688 -14.585492 24.229858 -3.5639737 67.969536 29.633175 -32.03112 13.474495 21.60772 38.794586 16.018772 -5.7693243 -13.1870775 0.5052073 56.987988 40.19689 -29.973743 -29.16377 -19.492943 5.559278 -31.057764 7.726328 16.693184 3.5346005 1.2350421 -13.987881 19.390226 15.032434 20.49094 33.561752 1.6783689 9.058813 2.8763807 18.703321 9.868659 14.614809 15.529023 6.258404 -8.826076 -2.217285 17.911524 33.443687 15.386372 -15.884359 -0.90056837 -0.52558535 0.8611421 16.617765 0.6573379 -7.185895 -5.9440837 -22.693459 -7.4746184 17.024086 -18.063564 -4.87271 26.54241 -17.122925 -8.8026 11.278108 -11.324682 29.698162 -43.10657 -14.108007 -29.195902 11.227461 -5.4533505 27.316046 0.71764195 9.064674 -5.2611675 -6.48069 0.7718229 0.7607389 38.83807 0.59116757 -39.76573 -15.281783 -5.3580246 -7.2511435 5.29606 -11.131663 25.392395 9.687233 4.2490373 -18.7671 -14.445659 11.203763 20.566832 6.2584376 -13.779601 17.21846 15.0027895 8.592625 13.218107 -40.33511 -24.112951 0.29500175 -10.054301 -24.65379 3.6197467 -9.962428 14.169622 -8.968171 17.98383 1.598548 36.626804 -14.161889 -5.3698874 -4.212233 0.8181783 6.8595643 34.472576 48.94642 -11.911921 -19.824516 26.332083 6.5896153 -9.205645 -3.3928475 1.0796448 -0.48535314 37.704357 -10.425627 -11.320625 -6.6236134 36.982944 15.742724 28.465176 -11.97241 50.003597 -7.4006224 12.983524 -46.62542 1.5914861 -8.786431 26.445278 18.0248	Alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1<->1')-N-stearoylsphingosine is a sialotetraosylceramide consisting of a linear pentasaccharide made up from one sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage.
688272	0.55004275 3.9506538 -2.414762 -3.2421174 1.2846478 -4.8862348 -7.053091 3.275571 -3.252046 3.0139127 7.8419857 -7.998589 -0.8153199 6.125754 2.1226208 -3.2662084 4.226543 0.38123608 -7.959166 6.164403 -5.483022 -1.0901186 -2.8621478 -7.2551804 -0.9464493 -0.18569802 1.2875229 7.662711 -4.508078 -3.7504976 1.037467 -1.6901044 0.91035324 7.6579447 1.5230992 3.548378 0.7423422 4.4687133 -0.37634984 0.13184856 -3.2594144 1.1409392 2.1321342 -0.7110202 -2.5593324 -1.9400859 5.7883964 -4.4369397 -1.6917272 4.396689 5.412062 0.62762994 3.120965 3.7951312 -1.9674443 1.426548 -2.0808668 -1.554276 -4.714884 -2.676336 1.8394748 -2.4779336 -0.9382769 3.8542066 -2.141265 -0.061104238 1.3075913 1.5748783 0.40411428 2.9051673 0.9976511 -1.1436756 -2.3717728 0.23488885 -1.7575594 -2.731689 -4.4318786 7.982033 8.415152 8.367588 -1.7123209 -5.121721 -1.660907 5.423013 1.9479069 -4.1196694 -2.5239213 -0.32400927 10.980286 -3.5449572 -1.5616757 -2.2000234 -1.9426684 2.8022518 -1.4941591 3.4043427 2.5018182 -3.1722195 -3.5102587 3.044963 -1.577136 -3.1726122 -7.284493 0.45043358 2.863897 1.4362496 -1.002463 -5.675548 -0.5823087 5.6886306 -5.9114614 -0.80612236 -2.3359227 -1.1446904 6.865063 -2.5215101 2.2631078 2.9855442 1.000493 7.765022 3.3305807 -1.3419197 -4.63454 -1.895693 6.4544554 -6.4238005 9.316805 3.744279 0.013602555 4.8688607 6.0212865 -0.53890055 -8.3196745 7.1539607 6.499305 1.4367939 2.257496 -1.7593532 5.0314445 6.2741323 -2.489728 -2.0310912 -0.5473591 2.1485035 7.476437 -4.7909856 -5.161789 7.360012 -3.7526662 1.4142135 5.1483765 -2.4026499 -4.2345953 0.43096104 -1.6115022 0.33418012 4.982299 1.1038347 4.198514 -4.322493 -5.7409596 -2.7210093 -8.173881 -0.7458883 4.221426 -6.258826 9.640774 5.1864443 -5.802028 -3.0034933 0.89440006 0.02027145 6.2129436 -1.0849439 1.5019711 -0.2695253 4.0575128 5.666651 -5.3674164 -1.2669656 4.771304 2.2767031 -3.8257415 0.25567037 4.6174674 0.94777477 -2.1438253 2.4664521 0.4091743 2.884542 5.70476 0.66038024 2.476942 -0.75286514 -4.126364 -0.98416525 1.9518218 -0.7015854 1.3262961 0.30615547 0.7819541 -6.703054 2.2513492 5.1918225 0.8774925 2.9334793 1.5622195 0.24186562 3.4004903 6.2869864 -2.051971 2.5682454 1.2433456 1.0914265 5.37459 1.446092 -1.4861406 -1.6228623 -3.2618864 -0.69620293 3.3246458 -4.9524636 -7.4498134 -1.2032022 -5.2824674 -2.3415926 2.7313075 -1.6425247 -0.16932297 -0.3657489 -0.96367097 6.0818443 -1.1275218 -1.1650786 0.14155161 3.820719 0.77853364 1.5086693 -0.4112633 -0.6014422 0.82859945 -4.040765 -3.354894 0.44317073 -2.8642733 -1.9387411 6.4094667 0.054629166 -4.6336665 1.4066811 4.043921 4.469279 6.546893 0.22247761 -6.3823137 0.38475195 2.826009 -4.963547 1.1056038 -6.1234665 -0.5351978 -3.5815809 -3.6178772 2.4860432 -3.476984 -2.8391218 -1.3363452 2.5891912 3.6594198 4.6303935 1.5425861 -2.9334447 1.4713045 7.287035 9.506674 -5.75652 -0.02483432 0.65353364 0.33301744 -1.7063413 -8.180577 -4.7720766 -4.46621 5.0990133 6.605458 -4.6731544 3.5303712 -1.1369877 4.6873364 -0.86510444 5.7887597 -2.425631 8.18408 -3.166971 1.5733596 -6.655087 0.55724174 0.11912344 1.8228912 5.756968	(S)-(-)-sulpiride is an optically active form of sulpiride having (S)-configuration. The active enantiomer of the racemic drug sulpiride. Selective D2-like dopamine antagonist (Ki values are ~ 0.015. ~ 0.013, 1, ~ 45 and ~ 77 muM at D2, D3, D4, D1 and D5 receptors respectively). It has a role as a dopaminergic antagonist, an antidepressant, an antiemetic and an antipsychotic agent. It is an enantiomer of a (R)-(+)-sulpiride.
3856268	-4.425025 4.7799306 -9.78304 -2.3790755 2.166399 -15.250518 -13.856141 4.25006 -9.437475 10.722178 13.700911 -16.470512 1.0085424 12.17082 11.274697 -3.48016 3.1722367 -1.1626276 -22.170042 7.204549 -11.401975 -2.4075503 3.1231773 -8.8014345 3.04336 -5.077103 -1.9647814 10.265239 -10.332297 -9.516536 -7.3503714 -0.56518734 2.6337967 6.654733 -5.249492 8.008413 -0.7816127 4.4721713 1.0766615 -0.14062056 -4.744131 3.6262693 0.14486983 -0.9637977 -4.161471 -3.6448684 17.443819 -10.872748 -8.285365 8.014438 10.4152355 4.3093777 7.30281 6.9605 -1.447559 1.415468 -14.640959 -5.018572 -9.4959135 -1.3648372 5.8200927 -1.0860186 -1.8696923 -2.7117667 -6.0955057 4.2345195 2.0578434 4.4675517 -3.1216285 5.629579 5.403406 -2.876158 -3.4544463 2.752484 -5.2755723 -7.2161264 -9.986552 9.143123 17.490797 17.461895 5.9031253 -11.318582 -3.796765 3.9186826 -5.373071 -2.1552532 -1.3299677 1.1658365 12.391968 -1.1441337 0.48209092 -9.970851 -8.368436 2.6915135 2.2556376 4.398137 9.338397 -6.725472 -10.428816 4.3009133 -10.574059 -2.2267733 -12.358905 -0.9177285 10.1621685 -1.4406332 0.5696414 -9.785397 5.3299828 1.6648136 -16.973131 0.06963603 -6.203147 -5.8158064 11.745252 -2.5667527 8.318714 0.39543858 -2.8256302 13.608969 5.70485 -5.5812807 -9.590635 -10.009597 15.478266 -4.456554 6.4312887 9.878499 3.214439 6.5374374 7.2661448 -1.3202643 -7.4614434 3.0324805 3.4920602 -0.4847727 -1.3127319 -16.202314 0.36046532 8.067898 -9.001482 -2.576573 0.5788955 2.4301543 21.703283 -4.2170973 -6.684621 5.0251713 -10.330551 -1.2211945 17.95642 -13.608777 -11.404583 -2.4808197 -2.315338 0.6493883 5.5866756 -0.9308142 -0.53287065 -6.2063494 0.29596806 -1.7939098 -9.374573 1.4305513 13.239562 -5.5334034 15.520738 4.305352 -7.069573 -10.020695 4.6376405 -0.085274555 11.923582 -1.1922102 5.775306 -1.0325814 13.696032 1.9307483 -10.853585 -2.0141714 11.852673 5.3464513 -8.298132 -5.215542 5.1054964 4.9916596 -11.465301 6.0251713 -1.2211295 -0.8651615 16.501102 0.26360202 3.6886952 -0.39441884 -13.991857 -5.568526 7.8405514 0.72281176 -3.1279807 -6.691382 -1.9932947 -25.98184 6.592925 7.297976 5.188294 5.309802 1.3205018 -3.0641174 16.363579 8.173409 -9.555313 16.01436 2.6782033 6.281896 8.3842125 3.7712746 -1.7121884 5.5345044 -4.500459 -7.738412 -1.0503296 -18.796106 -9.968334 -5.1638474 -10.124859 -0.8482001 15.781802 -4.28845 6.4294343 -5.8351665 5.36675 19.233213 2.0135863 -0.1910744 -6.010057 2.7811565 -5.6840825 0.033178728 1.0353509 -3.917181 3.6525812 -13.421095 -4.386717 2.0932508 -4.145458 -2.7199643 13.208797 -3.6841898 -4.2723756 7.7370224 -1.0239558 12.070865 9.0233135 -1.276024 -13.135303 1.220105 3.2942765 -7.5726533 3.145463 -9.363278 2.782426 -8.176295 -5.61716 7.1175637 -12.473575 -3.3188338 -5.9419312 7.3212585 -0.5773468 11.809004 2.8931005 -4.6567736 0.89092445 21.78749 18.068153 -10.007389 8.204948 10.199508 7.0253034 -1.1313263 -14.710384 -17.265844 -8.846969 12.327847 14.887224 -10.480671 15.257705 -2.4544168 9.092986 1.3842328 6.021791 -1.7087089 12.875415 -4.01565 3.585501 -4.626532 1.7366127 5.3569937 7.898478 6.3047833	Biebrich scarlet(2-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Biebrich scarlet. It is a conjugate base of a Biebrich scarlet (acid form).
86583498	-0.09506127 16.58904 6.922403 -2.6279817 3.7936754 -33.69701 3.9579732 6.5502133 17.339262 10.003364 6.536338 -8.767625 -13.143053 6.801211 5.3853207 -5.904918 6.784654 -11.179474 -35.702778 19.421865 -15.952641 -27.319738 -21.974085 -10.610022 -15.784939 3.046088 4.8767686 13.866065 -1.8224645 -12.735009 2.8074245 -4.583817 2.9211116 16.068623 27.2816 3.839418 -5.297495 19.059023 1.7399563 0.62659836 -17.05527 7.826533 -3.9881706 -3.7930326 -11.61153 1.1697048 1.8646961 9.03856 -3.3442435 25.731464 19.959333 -6.3777676 18.228682 5.932701 26.679585 -5.8657074 -2.6594162 11.660661 -11.388411 -9.436324 9.382495 -11.934095 7.8764825 11.799786 -8.836919 4.0035257 10.5821085 3.2671523 3.8680704 -9.123639 2.638575 9.710602 -25.377132 7.3860645 -2.3286273 -5.9329386 -31.67281 15.46809 1.3146443 5.713604 -17.919786 -14.189024 -10.168719 3.4542134 7.3349185 -5.066944 18.262321 8.605743 18.697544 -4.6959696 -3.788658 3.4971437 1.7526195 7.3182273 -10.523054 -3.594834 21.204615 -0.34097344 5.2594504 -2.354005 19.456827 5.198173 -22.003826 -3.7251797 5.9082417 0.6563698 -2.5323927 -2.9003649 6.47493 16.58272 -19.076973 3.9404626 -2.1122477 0.4006623 25.04513 -10.421935 -5.9255137 5.56847 17.174133 13.249346 18.42305 4.44673 -25.672596 -2.6451187 13.223036 -32.572094 31.731668 18.671482 -14.204413 19.564936 6.5254445 8.080051 -24.37613 30.01982 33.4106 4.681802 12.565318 -4.0815663 33.22377 22.816643 -8.523989 -2.8131492 1.5155201 11.476741 38.707726 -20.3987 -8.55446 35.541653 -24.441473 3.0256321 16.116371 8.471006 -21.360743 3.0611486 0.68189096 8.993466 30.719288 22.531109 34.20144 -8.343814 -29.27673 2.7940872 -23.402008 -4.163792 12.256395 -9.479693 42.054073 14.357717 -25.436804 2.3132808 16.92065 22.927212 14.411796 -5.042034 -5.5349956 -5.0594206 31.387047 23.34182 -0.98312736 -7.512756 -12.863662 5.028467 -15.429317 -0.86473435 4.4325323 -2.6868093 4.0513663 -9.529087 6.2795825 -0.21273671 13.771801 14.643124 6.140172 6.013346 -4.439474 9.279245 4.9371176 1.7970163 -1.5284036 3.1785336 -9.130509 -7.9526796 11.648863 24.697819 10.760051 2.38709 -0.8137134 2.6813214 3.9809432 17.250992 1.4346459 -6.0053296 -10.801815 -3.7022321 -9.488256 12.07218 -5.98225 1.4846597 14.303386 -4.5589323 -5.823898 -0.2762167 -5.7262883 14.979697 -10.658716 -16.038008 -14.280807 3.973945 2.7620597 8.598251 -2.8699133 8.152825 -1.7358245 -1.0646229 -0.6200152 2.8226094 20.10929 -4.700736 -20.013645 -8.770988 1.1049738 1.6019869 0.8353989 -9.554509 17.024782 0.81769025 1.9940709 -8.359273 -2.3932395 -1.9830637 7.810641 5.035969 -3.9859173 6.5007195 7.062138 13.213438 0.38401175 -25.562988 -7.5367465 3.6982045 -6.0348434 -10.025563 4.6660957 -6.1449423 10.510236 -7.556712 9.022134 8.788785 16.878881 -7.5229235 -0.38313752 5.398334 9.337731 -4.7956986 26.130554 22.026432 -4.045746 -18.726177 10.570077 12.903033 4.51277 -7.357872 -1.714682 -0.86431456 17.405077 -16.70986 -3.8002155 -7.730176 14.968483 0.5116232 14.450336 -10.3476095 25.767437 -7.1540456 8.769259 -25.7842 -9.973398 0.50502104 13.215978 10.8666	4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(3-) is the organophosphate oxoanion formed by proton loss from each of the phospho groups of 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate. It is a conjugate base of a trihydrogen 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate.
8515	-2.3506367 5.288977 -3.0755107 -1.7457123 0.78188 -3.8712924 -6.230522 2.3462925 -2.6999323 0.44821566 3.1391704 -3.9640846 1.5266379 7.3802857 3.4212825 -2.5148876 2.539774 2.809289 -6.792413 2.6742756 -3.3870022 -0.45729274 0.6006254 -4.3749914 0.19730932 -1.498304 -1.8414102 4.3896103 -2.0863192 -3.7334938 -2.150345 0.9354464 2.964528 1.983249 0.7859124 4.310613 1.6556084 0.35309008 0.41956884 -0.864209 0.15260974 1.3819515 0.93555176 -4.575149 -0.91745305 -2.6981375 7.314197 -3.0267024 -0.15016985 1.3902721 5.4235435 -0.4988193 2.1452312 3.724677 -3.3403926 -0.92085314 -3.1225133 -5.7602825 -4.3748803 0.1781304 -1.9470385 1.56205 -1.6873052 0.5141601 -2.8497343 1.8110225 -1.76159 2.2979696 -2.859383 4.3115244 0.41304234 2.9868674 -0.8401705 -1.5291548 -1.0745213 -1.1371374 -4.4770412 6.1790824 7.01145 8.625873 2.0525417 -2.449984 2.4970918 1.3906407 -3.00013 0.25335366 2.1267905 -3.697308 5.9522862 -3.0786476 -1.9604685 -5.5632443 -1.1195128 0.39425018 0.79474306 1.6044763 -0.28314278 -0.40040335 -4.9177356 0.6033333 -4.274716 -4.0030613 -4.972531 -2.351458 6.120833 0.39789236 1.0868664 -3.6609561 0.3734623 0.8018596 -1.6946787 -4.5935206 -3.1752834 -2.2213402 6.7949796 -3.6932697 3.227514 0.09390645 2.3302324 5.4246945 1.8259084 -1.2089272 -6.4175916 -1.0752188 8.52402 -4.543962 4.9198523 3.3905027 0.7145766 1.3824357 4.7250586 0.07794186 -6.883929 0.808152 7.6608334 3.66067 -2.4185696 -5.6515884 0.06127301 7.589481 -2.7231207 -1.1104573 -1.7086378 4.521128 7.0674133 -3.64287 -2.0258641 -0.04092262 -5.774492 1.6514621 8.764355 -3.6129673 -12.506979 2.2643316 -1.0626553 -2.1012995 3.4602942 -0.19695759 -1.4381607 -8.429176 1.0556736 0.6086798 -4.528248 -1.2577292 4.7781835 -3.2033904 7.360431 2.329743 -1.0912716 -3.4381862 -2.1360314 -2.6192534 5.090715 -2.2622595 2.9134908 -3.5303123 2.2432246 -1.022785 -2.4217813 2.2119982 7.023446 -1.6440512 -3.798891 -2.2667754 3.6127226 -1.4366752 -6.485077 4.7571 -1.7911975 -1.2040454 5.957079 -1.5518588 -0.4238437 -2.604841 -6.0909243 -2.9189506 2.9429102 -2.3337457 -1.2398776 -0.6634842 2.6260087 -9.382476 1.3766757 2.006552 0.8394287 3.6620102 0.26998633 -3.5463 6.1040535 1.3724289 -0.483581 9.497676 2.4463937 3.3701742 5.630212 1.5874689 -0.44377568 3.8675818 -1.8529011 -2.1961071 1.3151929 -9.875104 -4.01328 -3.6792064 -6.108262 0.11606803 7.2493916 -4.692673 3.411581 -4.6982174 0.6548419 7.3026137 3.7761815 -2.3792377 -1.5488566 -0.35251218 -1.6671212 0.55085593 3.5575202 -0.9143691 -0.23804486 -7.380723 -5.4443517 0.19976497 -0.44074714 -4.187079 4.918568 0.2401663 -2.81001 1.5821443 2.9462583 3.9811828 4.142118 -2.5304508 -3.1318402 -0.22761586 3.7063882 -4.7817936 1.6740127 -6.32982 -0.7226719 -2.908602 -7.1552467 3.9690905 -6.2709837 -0.96248525 -0.79994154 1.1240541 0.50373274 3.8239655 2.3974612 -0.7908141 0.6351796 8.785639 9.079953 -3.4175563 4.424678 3.3234599 0.3730567 -2.3545024 -6.6354957 -8.094578 -4.568829 7.2284527 3.0677001 -4.0959306 2.3806877 -0.7140276 5.3893814 -0.794086 -0.10475449 1.8265119 5.7311387 -2.4869564 1.9833794 -2.938328 2.428338 1.2198077 0.539173 4.3443036	Anthra[1,9-cd]pyrazol-6(2H)-one is a member of the class of anthrapyrazoles that is anthra[1,9-cd]pyrazole substituted at position 6 by an oxo group. An inhibitor of c-Jun N-terminal kinase. It has a role as a c-Jun N-terminal kinase inhibitor. It is an anthrapyrazole, a cyclic ketone and an aromatic ketone.
2160	-0.27259982 6.624001 -3.8417647 -1.5421225 0.32937574 -4.239325 -6.792768 2.7002227 -6.277317 3.901826 4.5575156 -3.7452207 2.2046287 7.554283 4.86341 -1.8298159 3.4439027 2.026386 -7.0824523 4.1533227 -4.481847 -0.117020875 -1.1687608 -6.7590923 0.50592065 1.6967903 -2.2255206 8.127458 -0.11822021 -6.535182 -0.16624597 0.30055463 0.37472212 4.0764976 3.218933 3.3251445 0.8065205 4.640249 -0.882034 -1.2626021 -2.5180635 -0.11041738 4.1324425 -4.9315095 -1.6621649 -2.351583 5.91755 -4.9723587 -0.49813005 1.1973795 4.7642665 -2.2345526 3.9583716 2.039362 -2.5819588 -0.5085672 -2.2368784 -4.4075904 -3.5835521 -0.7672403 -3.6613395 1.2736843 -1.1432205 4.4975724 -0.9651134 2.5668368 -2.141256 -1.4987195 -2.5352757 0.9866107 -0.17178877 3.448337 -1.5058833 0.26971537 0.32300258 -1.9487971 -2.8510294 6.6880126 8.469868 6.5064435 1.444396 -1.0317547 0.6959948 2.3406644 -0.3767552 -1.5711548 3.0004103 -3.859037 9.221424 -3.581748 0.628228 -4.0899734 -2.1059005 -0.76442796 -0.3479821 1.5989436 -3.261202 -0.6573352 -2.6702747 -0.07442777 -2.69978 -6.002377 -3.7095842 -1.4037731 2.843986 3.1883326 -0.80236775 -4.8086133 0.2623707 1.7739431 -3.7590885 -3.44843 -5.4894395 -4.6611137 4.979265 -3.2434645 1.492585 3.195886 -0.036554962 6.5359235 3.0792372 1.1078347 -2.6832418 0.9688833 9.354904 -9.849104 5.522709 6.2055774 0.4532246 3.82538 7.6678777 -1.0908693 -9.42016 1.5213325 6.3534827 3.6379554 -1.2851236 -4.148701 0.977021 3.9189777 -5.3745327 1.275995 0.26343858 3.698499 5.1127186 -5.241572 -1.675933 0.63314015 -6.225485 2.535014 6.597969 -8.016343 -11.462209 3.7523842 -1.8766673 -3.6443899 2.057178 -1.2937996 2.2146275 -7.7224703 -1.483284 0.41028604 -6.5328727 -2.3218184 2.6537087 -1.8254182 7.317932 5.6759 -1.1255916 -0.20964065 -0.63324666 -0.945132 3.924799 1.4739892 2.8269894 -4.5692606 2.7310266 0.7348607 -8.000939 1.0267959 7.4501233 0.19081762 -6.224284 -1.402513 4.3081474 -0.25473785 -7.130814 4.218758 -4.097811 0.4447043 6.0782714 -0.3884187 0.81609637 -1.8977127 -3.6747594 -3.0437336 4.4737563 -0.3343317 -0.44042218 2.1061587 5.245081 -8.216915 2.9167125 0.27353278 3.1550353 0.85840505 0.75152713 -2.850152 3.055708 1.0593655 -1.7527924 8.040047 4.367363 -0.19162118 6.7292233 0.770324 -0.82496476 2.3577237 -0.7031346 -2.3299258 2.5630116 -6.952722 -4.559406 -1.9178588 -7.278601 -0.9860865 5.313819 -2.4404542 1.1112252 -3.1982732 4.069582 6.2540894 3.374517 -2.0093813 -0.8638392 1.6150558 -3.213856 -0.32147807 0.2632172 -2.0946114 -2.4226491 -6.236713 -3.8961928 0.3754861 -3.741332 -1.9190054 3.9918427 0.71220773 -4.5922694 2.712058 2.5171425 4.6981883 5.104442 -0.16481501 -2.2467172 -1.9437728 5.7717247 -4.70821 0.06784369 -6.287693 -0.59208155 -1.098666 -5.606096 1.7560965 -6.8883986 -1.4832308 0.020870358 -0.06443292 2.50802 5.6180687 -0.35899976 -1.9267011 1.4841251 9.413135 8.716799 -4.379634 1.3029255 3.9866028 -0.52801543 -5.1630454 -10.422351 -7.223746 -5.472552 6.1085486 2.3829105 -2.8628755 4.307015 -1.7866056 5.652321 2.5164342 0.32843524 1.5343251 6.0129685 -1.4403875 2.3939295 -5.8747225 3.8466873 2.2192748 1.872785 4.171672	Amitriptyline is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(dimethylamino)propylidene group at position 5. It has a role as an adrenergic uptake inhibitor, an antidepressant, an environmental contaminant, a xenobiotic and a tropomyosin-related kinase B receptor agonist. It is a tertiary amine and an organic tricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene.
122391340	-4.9824815 8.815623 -5.311124 -1.7709538 1.3527671 -13.064957 -11.874553 3.8384786 -6.9404616 1.8364642 6.637393 -9.017433 1.6644397 5.0790586 4.756764 -0.17822221 2.8403027 3.1682017 -18.692936 7.626224 -7.9589567 -4.3701744 0.6339423 -10.63269 -0.44877318 0.35374877 0.21346854 10.015685 -3.0736809 -7.9807844 -5.211593 -4.738603 7.157579 6.5137606 1.5388646 8.715803 3.5890403 4.509706 1.0670004 4.499557 -4.277651 0.60759413 -0.6314918 -6.0670414 -4.821347 -1.8376023 8.627031 -4.758147 -3.611491 4.7783194 8.315477 1.6317046 6.736335 4.103773 0.18955138 -1.2649992 -4.825175 -6.8275867 -6.781868 -2.9081664 -1.6305104 1.1953373 2.5850837 3.1342278 -7.526834 4.774946 0.08400747 5.094102 -1.1873639 3.2580578 2.5302029 12.2476425 -4.9787145 -2.249916 -4.108963 -2.0001812 -6.1966147 2.8314252 9.385369 14.783865 1.881876 -4.3711305 -1.5372305 4.1837244 -1.8298542 -4.425953 1.7012968 0.49516737 6.9137383 0.9997875 -1.3418397 -6.5389786 -0.50220025 5.095083 0.6089492 4.642092 -4.026834 -2.3515377 -12.23075 -1.1783712 -1.0325189 -2.8460443 -10.05152 -6.34402 6.4359417 -2.4990087 0.8859722 -3.3088984 -1.1433724 4.657796 -0.1234221 -11.318151 -7.597788 -3.616722 8.91105 -7.0379577 8.994602 6.5538564 -0.9716124 10.309819 2.5866618 -6.5783567 -7.3694806 -0.5049668 6.550798 -6.3459353 10.339911 9.30327 0.48761225 4.573917 11.165632 -1.5523808 -13.867067 7.593549 12.316395 2.5611415 -4.7513967 -8.2262745 7.1547413 9.491437 -4.1242785 -2.2005396 1.1989996 7.3214903 13.29261 -11.957285 -4.055186 3.8580356 -9.697127 4.2535753 8.72911 -2.0735059 -15.232675 1.0557528 2.0078645 -1.5574 12.336443 -1.0477003 0.38571757 -10.915179 -2.2933185 0.78810877 -4.6058936 -6.753354 5.177292 -10.894212 14.796889 6.0446787 -5.456057 -3.839397 -7.2681494 -0.8808835 9.472195 -3.95087 5.5863423 -4.5724525 5.260753 -0.005635269 -7.3052826 -5.713025 14.897104 -3.9797416 -7.095511 -2.667747 10.473673 -0.8275026 -12.234762 4.296441 -2.71821 -0.13018136 16.565685 1.7684547 0.1723991 -3.7481496 -9.333949 -0.6909783 8.499887 -2.941594 -2.8141344 -4.586268 3.7208228 -13.649887 4.7161446 2.0520918 -0.50633454 3.258421 3.2862608 -2.7829907 10.375076 4.243008 -3.9587238 13.90071 4.948824 1.5152075 13.691622 1.4025247 -6.594139 2.161101 -2.6293411 -2.3652894 4.9657965 -9.825664 -6.9871473 -3.869325 -11.583421 2.0126517 3.8616557 -5.2857714 3.80588 -2.7745523 2.5895817 11.569643 -0.6001572 -0.4714116 -1.7539773 -0.29223448 0.115854315 0.5832403 -1.4858009 0.9715091 2.8918002 -7.4832063 -5.043149 2.3311462 -2.108672 -5.775684 4.70449 2.4518 -7.633316 4.1178703 7.749389 7.024234 3.780633 0.5226381 -9.170293 -0.9739783 6.4864454 -8.224556 5.2971177 -6.8766737 -0.7276598 -4.9201455 -7.0776496 3.5902019 -10.28293 0.051861588 1.833971 2.0123663 2.8205261 1.9688263 2.2053077 -3.107884 1.2557068 13.553665 15.140403 -6.760059 4.0767283 5.815919 -5.731463 -3.0998187 -7.8842206 -9.092065 -4.9877057 5.8530517 2.8513205 -4.59464 4.29857 0.87856627 4.9517255 -3.2509985 6.2919984 2.0569263 6.0057216 -8.552637 2.1880043 -2.3978746 1.7363819 3.504777 5.983668 3.9467585	3,4-bis(7-chloroindol-3-yl)-2,5-diiminiohexanedioate is a zwitterion that is derived from 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It is a tautomer of a 3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid.
49859644	0.3471322 5.9869304 4.5645666 -6.2982635 -2.8634834 -9.564602 -3.572049 3.7595701 -3.4571261 3.414119 7.537383 -8.533648 -0.6591805 -1.3107666 -1.6572733 -1.7955167 -3.873681 0.5061338 -8.923127 2.9684813 -9.345912 -7.6661515 -5.7542095 -9.03701 -3.1052022 6.5539465 3.0240335 4.970209 -3.2001083 -6.5257297 0.33574492 -7.7792506 -1.3381981 4.287874 5.5524054 4.889361 -2.0950725 6.457845 -2.6268406 7.3179426 -5.308166 -6.713256 -1.4107879 -1.0361059 -4.279603 2.700877 0.6044742 2.9604948 -4.39069 6.6488247 7.897953 1.2775484 3.8454895 3.273192 5.278023 -1.3303522 3.6741529 2.384889 -2.090912 -1.0192859 -0.77295065 -5.874801 4.0062313 6.096645 -0.34627312 1.527191 3.3201718 -0.80939233 0.003455385 0.961656 1.738552 4.429957 -4.094265 0.93294007 -4.884285 -1.0144835 -3.2727404 1.0352921 0.88977087 5.0778184 -5.6627474 -4.4785886 0.08137181 3.2027285 2.8436248 -6.097943 4.0272164 5.5085487 6.6455154 2.9342036 0.43544304 -1.1786301 0.31154302 1.1228563 -0.33925396 4.7812834 0.5286426 0.38439405 -2.733694 1.4957819 5.258675 1.8640587 -5.9896173 -5.2859836 -1.7471116 -2.8881512 -3.1903362 3.6853333 0.8359451 3.0518315 -2.6117408 -4.2040944 -4.6975484 0.9957955 5.3267035 -2.0224407 -1.1842777 1.8378094 4.656797 4.8702283 6.071463 2.052126 -7.605474 -1.2038633 0.9697424 -6.386074 6.7997713 9.686975 -1.4447571 1.101411 7.0838494 0.7344488 -5.3305926 3.853552 6.0294504 -0.843911 0.3244263 -0.7389905 12.484026 -2.1339047 -4.480023 -0.5304737 2.4260337 7.0138597 8.625351 -10.293925 -0.1232246 5.1714287 -2.216017 2.0853925 1.0081688 1.7644564 -8.449173 -0.18830882 2.0304432 2.223302 7.936307 4.9923296 6.4774394 0.27859342 -6.870396 2.0575457 -1.8925619 -6.5896287 3.3625197 -2.3584726 7.497794 1.801985 -4.1469536 4.6419945 0.009283215 6.619938 1.2213154 -2.6440039 -2.0957196 -0.5509534 10.375488 7.771873 -6.7247667 -12.314546 2.0987291 -0.3664568 -6.297427 2.168697 3.315131 -0.21158494 -1.230039 0.9525337 5.3833456 5.5479813 4.0422683 10.18908 -0.62312025 -1.217954 -2.4934654 3.2180078 1.5894724 3.1079252 1.5735192 -1.1029367 -4.119141 0.8459733 4.5517836 4.015898 2.1389031 -3.352621 -0.08747034 1.9468734 2.8378253 3.007165 1.6050729 -1.2327251 0.23193535 -1.2519407 -0.1882784 1.5096337 -6.2024136 -0.5023168 5.9933577 -2.3802147 0.18788037 2.9830112 -1.8121141 4.345096 -10.554199 -0.9512985 -2.7101007 2.3505604 -5.76696 6.4738684 -0.6860335 3.8164792 -3.7859678 -0.83351046 5.515692 -4.2256517 5.0425625 -0.45350564 -2.816097 0.41346914 1.6847199 -0.4559479 0.7478162 -2.2847278 6.767044 -0.611479 -3.223903 0.51819146 -4.4889045 4.7288566 6.2931833 3.3766015 0.7464089 5.7620068 -0.8976939 -2.942379 3.9593868 -7.2302675 0.25284788 1.6431503 3.1475866 -4.409744 1.0469183 -2.771796 1.8564488 2.3597 3.5396388 -0.20325683 8.449738 -3.9271832 0.40840513 -0.90697575 -1.7499553 2.481123 8.931289 4.614785 0.007615924 -3.4802454 -0.77872825 -1.026125 -2.3144 -0.81546676 -3.3644109 -0.5207359 10.75229 -0.8902589 -2.2399814 1.97961 6.388582 2.616033 8.343484 0.6608788 6.7413535 -7.8442845 -0.90493906 -7.8825397 -1.8072402 0.12822416 6.746786 2.8854175	Psicosyllysine(1+) is an amino-acid cation comprising psicosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of a psicosyllysine.
25164054	1.7606542 11.630069 -3.7624147 -4.6236863 17.530499 -12.434837 -17.004267 5.3415527 -15.198984 8.995166 18.409487 -16.803637 6.1403437 29.152882 10.703531 -11.290175 0.47888577 5.626541 -18.572115 7.8622055 -3.0550053 -2.650335 -4.7248855 -10.52688 -2.2075877 7.253718 -7.001141 16.974894 -5.497263 -21.233488 -4.378138 -9.206534 3.872202 0.4307779 4.27571 8.312294 4.6983747 15.341369 -2.4066298 1.7734568 -6.93673 -4.400281 5.7629433 -3.1178741 -13.612407 2.8822865 16.75088 -11.1324415 2.155558 -13.5934105 12.597208 -4.4496202 12.7331705 0.5443194 -4.290271 -7.668189 -10.032424 -7.6429033 -7.6133823 -6.088569 3.4625773 -3.953281 -3.6081307 6.8713155 0.7487905 7.6453304 -9.400953 -5.1268163 -7.02664 -4.707787 1.679188 1.8121772 -4.1869483 -0.35327828 -2.208297 -0.5995712 -17.112024 12.851389 13.882765 16.170767 12.62205 -3.9944232 1.1794447 8.8604355 -7.9951134 2.939652 5.5759583 -5.0277543 18.94103 -5.208895 -9.346162 -10.7997 10.315813 -3.7851646 -3.522017 6.8757334 -0.7434269 3.2584307 -12.220709 8.383882 -1.1231962 -7.716324 -5.8648634 2.1035857 -8.42479 8.52375 5.916169 -12.027256 9.630588 16.470304 -7.253042 -2.4129658 -22.241768 -15.857126 14.455775 7.1770086 6.0020123 5.756078 -0.0028380454 18.85939 16.931484 -10.510341 -7.325826 7.0799007 19.021332 -37.05843 19.862324 16.81242 6.0105104 12.047222 10.797049 -12.626494 -15.077281 1.7600379 14.986788 10.418102 0.014852196 -13.101109 8.036662 7.7254143 -8.872488 13.762211 15.774134 2.915468 28.166725 -11.9859 -5.5118165 11.987763 -13.716153 2.062866 21.751802 -16.174337 -29.784166 3.1093714 -10.826951 -0.52328867 -3.4742851 5.446812 18.225168 -13.953752 3.7646863 9.356674 -15.518997 -7.4354773 15.363974 -1.6496067 17.824314 15.324206 1.4955039 1.9034632 7.673967 8.092702 13.100956 6.203136 9.13176 -2.6486804 20.420275 -2.146069 -19.08919 -2.282335 13.771446 1.9780369 -13.660725 -24.79625 13.13627 -3.9415326 -28.384743 9.67577 -8.148864 0.58178854 34.49272 6.1814876 -3.3489027 -4.3821287 -4.6474867 -1.7925758 4.267598 2.2949042 4.0850263 3.3409228 9.782668 -20.898184 2.5696456 -4.393981 11.742375 2.2489955 2.6376312 -16.44583 14.415147 -1.3252184 -3.6898856 14.479834 9.897578 3.8530264 5.669777 5.745408 -0.8741231 8.202242 0.97875255 -9.499422 10.672855 -12.097185 -14.0258465 -14.082962 -18.285168 -4.5221667 1.2449645 -12.054661 9.223179 -3.5481462 14.238403 17.078962 8.058457 -6.60815 0.1281563 -4.8642125 -3.6713512 -0.8042735 -10.5696945 -2.0160367 -0.09198557 -19.062677 -10.126276 -2.2447748 -1.2860526 3.940138 10.783932 2.237067 -10.30228 8.648119 3.832392 28.513655 14.177275 -2.4782853 -4.49906 -1.3520334 10.865823 -2.970881 -10.822513 -25.88134 6.1662426 -10.767906 -17.107372 -3.6035905 -3.0424497 -0.20430136 -1.0662503 4.012454 6.5730104 6.1106625 -1.376685 -6.8425903 10.90335 24.900555 11.702273 -0.45843625 4.656349 16.812126 -2.4331403 -10.819811 -13.363676 -8.394257 -13.976775 11.901234 7.524796 1.7731494 12.896115 -1.3221096 5.1026516 3.3849936 8.516692 12.149351 12.006438 -6.6401653 16.439566 -10.343776 -2.9328485 14.556129 9.491372 4.8654366	BoBo-1 is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a BoBo-1(4+).
345330	-0.7192324 7.025418 -2.7036989 0.25770724 0.5481368 -4.1135335 -6.3174677 -0.10633891 -3.0720181 0.24137367 2.682666 -2.2350433 1.8299264 3.8971903 2.8424106 0.5067503 1.9202797 3.4361687 -3.4091465 2.1900074 -2.2277539 1.1116583 2.6858737 -3.6768634 -0.06144631 -1.7585874 -1.6714851 3.18331 -1.872884 -3.041647 -2.4649184 -2.137274 2.5720038 2.7704434 -1.6884599 4.093911 2.393607 1.1573379 -1.4019831 0.6538825 -0.6001519 2.15523 2.412639 -4.006385 -0.7744217 -2.42503 4.414705 -0.56119823 -0.40039608 -0.2525962 4.7157297 -0.23112969 1.8762461 1.8228194 -3.782763 -2.3405342 -1.4847459 -4.000839 -3.2391052 0.5782548 -0.105039485 1.2670087 -0.99162215 1.2066691 -0.48604125 0.3843044 -2.4945326 2.2970612 -1.8458889 0.080585435 -0.6438756 3.064104 -0.97162807 -0.9775006 0.47159603 -2.4367137 -2.782431 5.049848 5.8631964 7.259391 5.501371 -2.6473446 1.8809817 2.5893848 -3.360408 -1.5245392 1.8541547 -2.5296333 3.9880886 -0.6573028 -0.9668622 -4.103725 0.0031123888 1.7972152 -0.078946814 3.1355197 -1.0949106 0.012011506 -5.914507 -1.0807832 -3.8671584 -3.0641677 -3.429585 -1.7488031 3.8399808 0.25227875 2.1414843 -4.894787 0.96797395 0.8574958 0.28885716 -5.187832 -3.57069 -1.3491303 5.4383817 -1.7983377 3.1122966 -0.5320902 -0.57795215 2.9545317 1.3683655 -1.5929286 -6.467892 -2.0609226 8.255347 -5.061749 3.3336718 1.3412392 3.3847013 1.8391656 2.8536344 -1.8288753 -4.859009 0.01602009 4.0898423 2.8317246 -2.1403155 -5.127965 -1.8827192 4.4949307 -1.4571484 -0.8883976 0.07316753 1.6107936 7.267647 -1.696945 -1.4399322 2.0208507 -2.6952105 2.3085217 6.875368 -2.8995974 -10.295761 0.93794125 -0.7468084 -1.2223052 2.5256114 -0.8155039 -0.09282288 -5.6442714 1.5533751 -0.54792774 -4.755282 -0.55269086 3.5964592 -0.5424716 6.801428 2.7750897 -3.556143 -4.31039 -1.9527284 -1.6987097 4.992465 -1.6959401 4.26303 -2.5244198 2.1989706 0.48465714 -3.1502426 2.7366076 4.704151 -1.4298735 -3.3551753 -2.9616055 3.153937 -2.3111503 -6.973603 4.2660627 -0.93167335 -0.41024894 6.5234895 -0.7029642 -1.2190523 -2.7495112 -5.109389 -1.2274444 4.926596 -1.2232393 -1.1911111 -0.4506955 0.61971414 -7.925358 1.4638519 2.5429077 1.5019048 1.4075179 1.8204074 -3.5674908 5.0421195 2.5009227 -0.08350298 7.30503 2.3828306 0.2725641 5.0474806 -0.9549074 -1.7346113 1.4658777 -1.0356897 -3.5425515 4.2666535 -8.289157 -3.3682864 -5.1399975 -6.7822537 -1.5478147 5.1862955 -2.7861114 2.2483628 -3.0055509 2.4561036 8.516013 3.1049097 -1.4006228 -1.6874692 -0.5090684 -1.7200361 1.18258 1.3407096 -0.8811493 1.4217095 -4.4874754 -2.9324794 1.3181428 -2.3185935 -3.591397 2.41774 1.2962499 -2.8003078 3.426952 3.0372477 5.6781387 1.4190876 -2.6107068 -3.0628483 0.3166693 2.5686626 -3.2216084 0.28033403 -5.3503647 -0.09292528 -1.4850296 -6.213567 1.459388 -6.1279716 -1.9151194 -1.5832889 0.12150277 0.79157376 3.623201 2.6972501 -1.2511932 0.0724493 6.471397 5.882901 -3.721092 3.5277154 5.039002 -0.3605761 -1.7103956 -5.6613026 -6.225284 -4.4244943 6.0560822 3.4918551 -2.1328459 2.4885607 0.6728902 2.7485542 -2.0189595 0.16586639 1.8731737 5.872744 -1.8480711 3.069126 -1.309521 2.6790729 -1.5971645 -0.032345727 2.8899915	5,10-dihydrophenazine is a member of the class of phenazines obtained by hydrogenation of the 5 and 10 positions of phenazine. It has a role as a bacterial xenobiotic metabolite.
46878460	1.4610646 0.81188107 2.160389 -2.8371305 -6.021198 -5.3599615 1.5686176 2.3260717 -0.54550487 3.7146041 2.3058507 -1.5576284 0.5244423 -2.1756883 -1.9001671 -2.991869 0.8233769 -1.3514328 -3.1133728 1.5852396 -6.356126 -4.684532 -2.2016406 -5.3340163 -3.117259 1.3060548 2.3980043 4.1043415 -1.476859 -4.3171864 -3.3848343 -4.316959 1.1729456 4.0004635 2.5907314 2.04553 1.224784 3.1618745 0.00048377365 7.84518 -3.1904902 -1.2576623 1.5184821 -0.45232195 -2.966916 1.8884258 2.2107406 -0.5859419 -2.9913342 0.66734517 5.5980005 0.52336705 3.0886393 3.3168268 3.8962145 2.6129797 2.7109718 -1.1457925 -1.5183228 -0.72118795 1.9110909 -2.8922565 0.65163916 1.9666655 -1.4863902 1.5135256 3.1764972 0.46494496 2.0844648 -1.4208641 1.9503748 3.7547698 -5.180399 -1.5870136 -3.642067 -1.4271048 -2.4772656 -0.95922685 -0.015127018 1.3656819 -1.8571706 -3.827047 -1.0744275 0.6148738 2.161678 -2.3289378 -0.99698824 5.2101607 0.00095149875 1.8823421 -1.9115001 0.6020932 -1.2240596 1.904401 -2.9029808 2.6003168 2.0751543 -0.44649592 -2.1400557 -0.19121805 2.8632367 -0.8873607 -1.5223969 -2.2761712 -3.062776 -1.5229189 -1.8133913 -0.06596191 0.68827826 2.767952 -1.4894291 -1.5696927 -3.0596611 -0.51052344 1.5608292 0.51858735 1.6353652 -0.5051961 1.9763824 1.2326945 3.0306897 -1.9667189 -2.332506 -2.3589513 -1.3111954 -2.4922793 3.7589817 4.815853 0.07772187 1.6412271 3.4972234 -1.3651752 -4.909634 1.6551497 2.7154493 2.1381397 1.6861901 -0.21197079 7.434297 -0.663649 -1.7246772 -0.24223381 -0.09850952 4.5662365 5.093029 -5.5979676 -0.8697093 3.148895 0.46652666 1.0497323 -0.18328744 -1.5368046 -4.4844346 -0.41215608 0.44895712 0.59629506 3.3992927 1.4333391 2.686878 0.2836326 -4.6891575 2.0218835 -1.0849352 -3.7894266 -1.2730498 -5.4786468 5.230517 3.3062017 -3.9259274 1.6367315 0.30227268 2.8854084 1.380849 1.931242 1.6079694 -2.4480948 3.9889822 4.530349 -0.23610222 -3.6843193 4.8890653 -0.8857762 -2.9691188 1.8971077 0.16723436 -1.0577831 -3.6271996 3.2078116 0.8608112 2.8121881 5.2451353 4.949587 1.851256 -0.35797703 -2.294264 2.1978922 3.2194083 0.9320921 -0.1778047 -1.4746213 -4.997234 -0.76532435 2.5496595 4.9733796 -2.166397 -1.143816 2.8580232 0.60456353 2.5045474 2.827796 0.40482324 -0.5085027 -0.44944733 0.30211753 3.3798854 0.0105177015 -4.7591786 -1.4265307 2.5464857 2.409061 1.3020626 -0.11280467 -3.2777712 2.3308873 -6.175642 -2.052222 0.6425088 1.993493 -2.380994 -0.11245568 1.5019418 3.6863883 -2.531172 -0.67678297 1.9922231 0.09380373 3.4937162 -1.7714628 -0.55425024 0.040255263 3.107219 0.67870706 -1.9583062 -0.98246557 2.2520735 -1.9680364 0.46180668 2.413486 -3.0334725 -1.0666664 4.862369 2.9282355 -0.23996556 2.8701155 -2.1661565 0.5391415 2.7322874 -2.277424 0.45187733 -0.7823218 1.6978216 -1.330782 0.55283195 -0.4821257 -0.59643984 1.1289691 0.593449 -0.61471164 3.6767302 -1.8092402 -1.0651453 1.4893378 4.9867296 5.5417237 4.4609337 -0.93229395 1.5282013 -0.69652516 -3.9055867 -1.6518857 -3.5664306 -0.35421038 -3.7458565 -2.0241039 3.532006 -2.0760882 0.1411592 -1.3541393 1.6367325 0.56386536 8.824918 0.5715197 4.1566525 -4.0746512 -1.3017006 -4.7451315 -1.4938984 2.0336866 5.8470893 1.1076603	(2S,3S)-2-methylcitrate(3-) is trianion arising from deprotonation of all three carboxylic acid groups of (2S,3S)-2-methylcitric acid. It is a conjugate base of a (2S,3S)-2-methylcitric acid.
137735	0.28686553 2.34121 -2.0253654 -1.2675824 -0.18107253 1.1272002 -2.2654786 1.5554771 0.28528994 0.046947993 1.5555209 -2.1415462 1.5051477 5.6734324 0.7806922 -1.2864971 1.8110778 -0.2044453 -3.85701 1.2598457 -0.78109396 -0.4846762 0.060801234 -0.88768065 -0.97857785 -0.04561691 -0.25258917 1.95201 -1.0487041 -1.7550443 0.4764859 0.9313238 1.7454941 2.6273868 0.81092 2.3863888 1.1450608 1.1736127 -0.12635282 -0.81397915 0.61834836 1.0165714 0.16015005 -2.4371076 -0.97206867 0.099522576 2.525226 -0.7084366 1.5233891 0.953701 1.1254292 -1.7670543 0.71892357 1.5474442 -0.07163547 -0.6860486 0.120124795 -2.2736819 -1.9521669 -0.048601985 -0.5899241 -0.088316195 0.5581085 0.79206157 -1.6422281 -0.18181589 -1.4058799 2.034717 -0.4404624 -0.33582652 0.37657142 1.849985 -1.5142196 -2.5935555 -0.56142616 0.66722775 -2.2268941 0.6768767 3.238699 2.8242698 0.7735543 -0.2905301 1.775913 1.5663555 -1.1873481 0.21552527 1.1358057 -0.62915576 1.7204112 -1.9645026 -2.832175 0.10014908 0.47578067 0.09376764 -0.20036477 1.6985106 0.20999911 1.4246047 -0.82773054 0.35075742 -1.0871466 -2.9587483 -1.5957885 -0.55005753 1.6386782 -0.44339556 0.9308579 -1.8067474 0.19261278 0.84316707 -0.5371828 -0.7229819 -1.1585948 -1.9948997 1.9663075 -1.6181722 2.2159538 0.47954458 0.5130282 1.8694834 0.9518367 0.14820606 -2.513689 -1.2742953 2.08591 -2.9162972 3.3585079 -0.65868795 1.0997133 1.8379198 1.8812555 0.30153832 -3.1841896 0.197904 3.1407664 0.8635517 0.93080294 -0.5904777 2.741158 4.7285185 -0.76866394 -1.1559334 -1.7205069 1.5404469 2.4852576 -2.5781164 -0.86279213 1.5128121 -2.8573513 0.6770473 0.9709042 0.26259172 -5.8305693 -0.005488893 -0.4792126 -1.5546641 1.522397 1.0584929 0.17895168 -3.606239 -0.08719504 0.5576869 -3.1195495 -0.6175878 1.4602505 -2.0972674 1.3022035 2.1008534 -0.051978767 0.08856051 -1.044097 -0.7714544 2.3044791 -0.95652837 0.5678116 -1.252082 0.79920137 1.5676103 1.0483501 0.6894386 1.8550932 -0.32089 -0.073551804 -0.7245333 1.878132 -1.6096123 -2.4609642 1.6980317 -0.37341136 0.154163 3.2779627 0.95759916 -0.98950016 -1.5362867 -1.2736965 -1.2308155 -1.6078883 -2.2090454 -0.0035742335 -0.58819026 1.2370723 -1.938954 0.43042195 0.846995 -1.0364075 2.262299 -0.14997339 -0.941397 2.626956 1.8717494 0.23013401 3.112332 1.3026347 2.036049 1.6922979 0.37416473 0.6073907 2.639306 -0.74309415 -0.5024651 0.3160916 -3.371029 -2.4719067 -0.96596825 -2.5414774 -0.97931457 2.5760872 -2.3777635 0.70875835 -2.6245046 -0.5989299 3.1724348 0.3136611 -1.9030308 -0.101889804 0.28885812 -0.3483828 0.7694346 1.7115568 0.5280579 1.307635 -2.186456 -1.6291021 -0.35828516 -0.30070186 -1.2339488 2.1589038 1.2050871 -0.7791258 0.35133606 0.20669512 1.3432659 1.6405846 -0.6357655 -1.2333934 0.49647444 1.1475563 -1.7979276 0.44690803 -2.187517 -0.4558978 -0.11858533 -2.6467223 1.461391 -3.1343224 0.4783793 -0.65569544 -0.4991941 -0.625424 1.3448 0.46718034 0.055259712 0.7792504 1.6903739 1.7544563 -3.53816 1.7941166 1.4078491 0.20751333 -0.7639815 -1.7372109 -2.0175102 -1.638759 2.3117623 1.4559008 -2.1415486 0.2339269 0.42567986 1.2529591 -0.7914441 0.16614066 0.40254724 2.0785544 -1.8965206 -0.29228407 -1.808016 -0.011998706 1.1886773 -1.0529836 0.49338117	3,4-dimethyl-1H-pyrazole is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by methyl groups at positions 3 and 4.
7482	0.5770196 4.8701625 -0.34755144 -1.952511 1.8196633 -4.8081493 -5.05838 2.0362558 -2.517717 1.8217134 5.461377 -3.6144469 0.67332935 1.6577338 0.997115 -0.4945229 -1.1272081 0.7143374 -3.8948035 2.3379772 -4.1155214 -2.637621 -0.58127666 -3.797247 -1.3686703 -0.3048656 -1.0979066 3.4615455 -1.1315116 -1.9802232 -2.1635 -2.0857158 1.7902765 0.8330528 -0.45118487 3.4406703 0.7446902 2.5304406 0.70050174 1.3781695 -2.2366686 -1.0786753 1.4593037 -1.0688965 -0.754366 -0.41872302 4.546747 -2.7616057 -2.6430333 0.17758699 4.1587205 -0.11133024 2.1673954 2.4071345 0.268881 -0.8986051 -0.7147945 -2.286587 -4.0196834 0.92038447 -0.029410105 0.37177646 -0.024777353 0.04678886 0.722672 2.4267848 1.1644254 0.9697879 -0.13096304 1.0271848 0.05170303 -0.12950373 0.9074497 1.4423469 -1.3597198 -2.185021 -0.39615527 2.5181482 5.1142454 1.2096409 0.7514741 -3.5299914 -0.17202327 -0.74718034 0.33544225 -2.7193718 0.3312892 0.83011925 3.4327726 0.819026 0.1699629 -1.8243308 -0.38403523 0.7821926 -1.0620272 1.1963822 0.8906853 -1.4909197 -3.289618 0.14940912 -0.87399524 0.08095747 -2.6028159 -2.0141962 0.031865638 0.14943695 0.4972411 -3.241246 2.2392032 1.4262077 -3.8495057 -2.786766 -1.8305701 -0.66994274 1.6754782 -1.5610383 -0.38474435 0.10249409 -0.18004334 2.3561187 1.8377779 -1.2785922 -3.8730721 -3.769169 4.2668786 -2.4266477 2.4680846 3.7186027 0.30396715 0.38145918 1.0131471 -2.3101287 -3.4595134 2.5853171 0.7116928 2.3966851 0.4473108 -4.54535 2.387938 0.4128159 1.6639017 -0.094009645 0.052413333 2.0573606 5.255739 -3.0801556 0.0423707 4.1229405 -2.1917458 0.45152047 3.7488062 -2.4848883 -3.2779746 -1.7782443 0.32302582 0.5121609 2.5414002 0.035291295 -0.8277744 -0.8778327 -1.6469814 -0.14496157 -3.0805988 -0.88771737 2.16164 -1.8482704 5.7063255 2.5791197 -3.863028 -2.9359636 1.0907695 0.1948719 3.660634 -2.5650012 3.4552326 -2.3195019 5.2632494 -0.0036838502 -3.7158964 0.43392867 3.4755642 0.36938053 -3.7338917 -1.5937529 1.2825696 1.6923884 -4.2843294 2.1090443 -0.659013 -0.34005624 4.398054 0.9357543 -1.1040416 -1.9164479 -5.2176604 -0.7837273 2.229211 -0.31672144 -1.1538398 -0.80791426 -2.3584635 -5.645989 1.8665848 1.7740253 1.2129936 -0.19095302 0.7415337 -0.71407473 2.9455402 2.9521465 -2.7549624 3.992764 1.0796723 1.1577967 2.2499459 -1.0743862 -1.9046615 -0.195479 -0.95665133 -1.2682844 1.7269831 -4.0626464 -3.7247403 -1.9267623 -2.203531 -0.14150706 6.6276383 -3.8137732 0.9501291 -3.149329 0.630995 4.9573493 1.4287411 -0.14676794 0.11576072 1.0020375 -2.149994 1.1939037 1.1513177 1.3724364 1.2340573 -2.9567916 -1.6895462 1.3081172 0.007162719 -2.1066394 3.6514363 0.81157386 -3.8214312 2.1659431 0.071298175 4.312812 3.539389 -2.1576161 -4.262814 -2.373181 2.7700973 -2.5882506 0.51052 -4.5764084 1.4020737 -1.2492541 -0.5925653 1.8418344 -2.8936894 -1.7652254 -0.9403335 1.07195 1.7171586 2.59644 1.2536343 0.26379174 2.4453495 4.383606 7.275213 -2.862026 3.499194 1.9461 1.0918345 0.1412049 -4.7618937 -4.5241213 -2.869075 3.0841188 2.6292148 -0.89136326 2.229412 -0.8425266 1.5375783 -0.36575952 3.5461261 2.4441776 2.4293945 -2.760612 3.936115 -0.073670134 0.77584827 0.6620739 1.1686039 2.014016	P-nitrobenzyl chloride is a C-nitro compound that is nitrobenzene in which the hydrogen at position 4 is replaced by a chloromethyl group. It has a role as a mutagen. It is a C-nitro compound and a member of benzyl chlorides.
3614	-0.8840644 2.1336172 -0.7944623 -1.3941046 2.6816707 -2.429617 -3.6446831 3.34443 0.07995203 0.9513426 0.7764615 -3.8111386 -0.5980145 3.9188251 -0.3139468 -1.057224 0.8588909 0.3581983 -4.455573 2.1387758 -2.8153114 -0.41429475 -4.166334 -2.212141 -0.71888924 0.83783114 -1.0473411 2.115084 -0.69645166 -3.0235014 1.2950337 0.41808817 0.90127754 0.87547636 1.5531965 0.257823 0.98874617 2.0293875 -0.03233248 -0.6587342 -0.5059839 -0.686618 -0.46268332 -0.05868648 -3.392935 0.24305212 1.2823958 -0.0640984 1.290379 0.43394738 0.627738 -0.6050862 1.307303 1.7191317 -0.4337711 -1.5703073 0.85086143 -2.6862197 -2.0373876 -2.6188352 -0.8606278 -0.95676374 2.7754726 1.3691149 -1.0081505 0.43626678 -0.6575943 0.23567313 -0.108370736 1.8739179 -0.50932246 -0.040233716 -2.516625 -0.45317823 -1.392408 0.15645257 -2.0009308 1.7954779 2.6157942 3.1811883 -0.4774872 -0.32528007 1.0857835 2.9964595 -0.6517923 0.22439002 2.873011 0.6787341 3.2266164 -2.335245 -2.0242827 -0.026793197 0.85205555 -0.54134345 -1.3677102 0.65025854 -0.5813318 0.13528585 -0.31614023 1.2471046 -0.51144546 0.4269504 -1.5588778 0.3367632 0.9721587 -0.6220646 2.5440714 -1.1655 -0.24885136 3.3113887 -0.80808777 -1.0235314 -2.608917 -1.2225462 2.4722095 -2.0593324 2.3575444 1.1462811 2.1168149 2.5524442 2.3131466 -0.25933638 -3.362011 1.191881 1.8971887 -2.8584502 4.232052 1.8941195 1.266106 2.153861 3.066296 -0.12523383 -2.5722406 3.1401622 3.9775028 0.83182585 0.25187007 -0.2841205 4.64481 3.3457935 -0.1456579 0.17315552 1.2411792 1.5977749 3.570199 -3.684389 -2.0379992 4.50887 -5.161204 1.0141009 3.6896756 -0.39027596 -4.0787582 0.45289943 -2.1596882 0.20968112 2.807646 2.756709 3.2534418 -2.0838616 -1.421128 -0.49078038 -4.7861 -1.723277 1.2545338 -2.8929915 4.723043 1.6897097 -0.42707133 0.15116802 0.40761578 -0.8827372 3.703229 -0.98900646 1.2839543 -2.135283 1.989215 0.66386986 -1.9276593 -1.1725285 2.8308961 -0.31467214 0.46155128 -2.185461 4.425482 -0.48067766 -1.1578418 1.1455977 -0.49037078 0.24101645 5.202426 -0.14563847 -1.5945477 -1.481211 -1.2453 0.21401675 -2.5272036 -0.009656034 1.0687863 0.1359962 0.9082073 -2.735996 0.7325935 0.46895367 -0.35556158 1.1686542 1.058702 -1.3958967 1.9689683 0.9100513 0.6806131 1.6687093 1.3473344 2.2781513 -0.0030497015 2.3309877 -0.64643633 1.0118947 -1.1971154 -1.132469 0.79475313 -4.253907 -2.13466 -0.0870519 -3.9769292 -0.6281549 -0.14991006 -1.5361407 -0.13251668 -1.680663 -0.80211025 1.9908261 -1.0937364 -0.80975896 0.16519389 1.0552995 1.8813754 0.55867815 0.8087276 0.9135226 0.5030893 -2.0344033 -1.877125 0.32256213 1.7194554 -0.94308734 1.3134834 -0.20334664 -1.8206773 -0.2119003 2.544471 2.4951558 2.0951803 -0.367864 -1.2406644 0.11114259 0.9927049 -4.4338074 -0.22902563 -2.4981463 0.17966533 -0.9361149 -2.0442662 0.65973425 -0.15894914 -0.4815062 0.4190469 0.7742699 0.58474624 1.3134968 -0.35279983 0.53655887 1.4938692 0.98170304 4.318206 -1.6199181 0.8035366 -0.7189518 -2.0296812 -0.24104336 -0.5031078 -2.2766767 -1.4756308 0.7471868 2.2280297 -2.364949 0.79978764 -0.38302547 0.38963363 -1.0892813 1.9429611 -0.41480738 2.8336737 -2.3790927 0.049404774 -3.0840888 -0.25042418 1.4385129 -0.52373827 1.2320305	N(tele)-methylhistamine is a primary amino compound that is the N(tele)-methyl derivative of histamine. It has a role as a human metabolite and a mouse metabolite. It is a member of imidazoles and a primary amino compound. It derives from a histamine. It is a conjugate base of a N(tele)-methylhistaminium.
91850180	-2.3271275 9.6331835 5.842348 -0.016983446 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.138479 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.5018766 17.737724 0.6898061 -5.2229047 11.170491 -4.5837936 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.9962612 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348856 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058991 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.358305 11.021786 -0.6258317 -16.698606 -0.21127224 12.198044 5.784292 0.05041629 3.8765004 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976499 18.285799 26.465324 6.083322 7.5749354 -4.065649 17.140242 16.221907 -10.916312 0.7550254 5.9930053 4.4381948 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.432088 12.275757 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.7760358 -9.642932 -0.6868724 7.0062685 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962124 14.1577635 13.696691 -2.9476354 -0.7403699 -13.8894005 2.8463154 -12.124667 -0.41905326 1.3232124 -5.3204403 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199406 -1.0915827 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309734 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394156 3.0199468 4.5219154 3.552534 -3.9329987 0.7862262 14.385743 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.5699904 3.8585746 3.9902978 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430035 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.2677956 0.45074916 19.158459 18.623842 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264684 -0.6336343 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp is a glucotriose consisting of beta-D-glucopyranosyl, alpha-D-glucopyranosyl and D-glucopyranoseresidues joined in sequence by two (1->4) glycosidic linkages. It derives from a maltose and an alpha-cellobiose.
46173185	9.862921 20.7358 7.559872 -10.817231 7.202455 -25.082626 -6.1869164 17.843254 2.2226405 14.855946 20.738127 -16.273119 0.16535917 5.9925423 5.2645493 -12.697937 4.790576 1.9604042 -33.838467 11.204005 -22.6224 -18.759615 -17.438885 -21.86736 -18.010849 10.693644 4.8799624 20.972328 -11.008795 -17.31038 -0.81513935 -4.3009944 1.5705918 17.513445 22.644619 10.667227 2.213764 23.828978 -0.7658491 8.0501995 -13.550185 -5.164529 -4.2385273 -8.981681 -20.217922 1.8403958 6.8623013 0.3961548 -4.398359 8.898463 25.254765 0.48843026 15.593487 12.447079 19.500933 -9.062414 3.1307807 -2.506726 -8.479781 -13.072108 4.8558598 -15.3342085 8.655898 18.099987 0.45161444 -0.028222404 7.0666924 0.85447645 7.033474 -0.75730985 0.9284205 5.5452046 -21.300306 9.297665 -3.2225556 2.8773549 -19.036583 9.881301 7.1353455 6.3867097 -11.360783 -11.094469 -1.0417769 10.955696 3.318343 -2.538928 12.578936 9.002105 20.42054 -11.388192 -2.6391745 2.491857 9.0658455 1.9769424 -7.911994 -0.6271225 15.30507 -2.0197039 7.8091493 7.188079 12.01229 10.472128 -12.262446 -1.1716489 -6.638211 -0.010876089 2.2926185 -2.0382152 9.584074 24.801903 -20.128078 -2.0467987 -15.755265 -4.146149 15.931225 -0.055630915 -4.6025352 2.3865213 16.993946 16.99624 24.94718 -1.9802012 -25.496578 -0.86890197 13.849891 -30.268167 30.794327 20.310184 -1.7822106 23.281775 17.274643 -4.3871317 -18.835016 19.778881 26.598846 0.47120497 10.680046 0.36570805 31.048613 15.305699 -2.8562994 -5.2827067 4.352238 17.963861 30.305084 -28.770971 -6.8010597 30.684183 -24.859438 2.4588377 14.954682 1.370527 -24.539545 2.5964608 -7.45295 5.773922 18.353743 23.977491 28.137463 -10.955817 -17.29413 4.4539795 -21.737934 -13.853285 13.509362 -11.139429 27.649403 16.420603 -20.050016 2.1607656 8.476632 16.457308 9.442773 -6.104472 0.16220056 -6.9742727 28.357502 11.155944 -4.0103736 -11.094036 2.1218452 0.21071574 -8.959734 -2.8482273 14.317962 2.226334 -4.1888976 -2.9630847 5.290706 3.489586 14.557854 18.083368 1.0613406 -3.0097392 -7.0512643 5.780476 3.8521237 -1.3043878 -0.09283885 -0.47038332 -11.425135 -10.741078 12.204458 18.272585 2.8797255 0.061481506 3.409172 -3.4023952 13.375241 12.498419 -0.63837415 2.76749 3.343863 -1.0420194 -0.08659884 9.251681 -6.6287756 5.567987 16.007154 -1.7771848 -3.9504538 -4.5623875 -11.739886 9.064684 -23.9411 -8.599554 -6.157315 -1.0933874 -1.5620048 1.3969865 -1.7033234 14.035067 -7.444742 -8.705123 1.8451724 1.4859726 22.702852 -5.592718 -3.9071653 -4.418653 6.6706734 -1.8321522 0.34342715 -8.389058 13.460513 1.5907578 4.2752833 -6.7857623 -5.2068076 3.6166167 16.133093 6.838607 5.4940076 0.96130586 -1.8152376 6.2563033 8.108604 -22.108315 -7.8778396 -6.812767 0.031028803 -10.174768 -3.8168771 -5.5357437 9.066273 -3.4964643 6.8184576 0.95016366 13.338037 -7.373381 -2.5299537 3.7744107 14.801974 0.7128066 20.622078 9.976365 -1.8616464 -13.844048 4.3952827 1.3831356 -0.3164493 -6.6110773 -11.010138 -0.3624683 16.733126 -5.566192 0.61941785 -8.41713 10.20561 -1.1989907 19.771013 2.2105966 16.194796 -6.126624 5.8821063 -18.621035 -0.76453465 9.1697035 7.2097893 9.5538025	Trans-tetradec-2-enoyl-CoA(4-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-tetradec-2-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monounsaturated fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a trans-tetradec-2-enoyl-CoA.
49859643	4.049942 19.906733 3.1555974 -4.7637134 7.175148 -26.680128 -2.2081437 14.894675 6.9356585 13.267342 15.218214 -14.001976 -2.7511508 9.813294 7.463219 -8.814089 7.1769805 -2.1936944 -34.304893 16.284975 -20.920113 -17.970388 -19.41152 -14.876451 -15.579707 5.5405555 4.032809 16.680492 -8.444987 -13.518134 -1.5007071 0.97410476 3.5181775 17.237501 18.056835 8.287328 3.6380181 18.808094 0.063097246 1.6593204 -12.837855 2.4611118 -3.8474667 -6.0270166 -19.483059 0.2551675 9.278936 -0.94442135 -3.1253502 11.315529 19.000391 0.43672997 12.781635 11.236329 17.144533 -2.2735462 0.91345745 0.44969657 -9.010042 -13.94025 5.721497 -10.753448 11.681708 14.7038145 -8.514335 -0.6462444 6.1795106 2.3338077 5.277851 5.115086 1.7495025 7.4716363 -20.081957 8.428472 -0.99165946 0.8981082 -19.154903 10.470315 6.970852 8.63553 -6.528255 -10.246066 -1.7091553 9.023412 1.8382071 -3.1154323 10.22375 7.5004296 15.840656 -9.228468 -4.936749 -3.2115529 5.185283 5.257463 -5.968389 -0.053076 16.43919 -3.9814146 4.7913527 3.1802766 7.5034184 8.808641 -13.171707 -0.80777717 0.3572415 -3.4082935 -0.23155066 -0.728269 7.1944423 21.044785 -20.675537 -4.7515917 -10.009259 -3.3877454 13.842849 -2.5870407 -1.9670979 2.554933 10.660295 15.116359 16.84958 -1.3499907 -26.354427 -2.718976 11.694433 -19.629845 29.564674 12.69559 -4.3524227 20.672865 12.858828 1.3116294 -17.145788 20.413475 26.484943 0.27114558 9.159221 -0.71197546 26.193562 17.024414 -2.6310918 -5.7295566 4.8598285 15.388602 28.875395 -20.73377 -8.329176 26.18845 -22.973598 3.7669787 18.080029 -1.5816832 -21.021751 2.6539066 -7.5300055 6.087413 20.640696 18.917841 23.122087 -11.737657 -13.270261 0.5178418 -23.804216 -7.383675 7.576426 -12.03255 31.370167 10.520148 -16.450802 -3.6642828 7.9018626 11.119722 14.201335 -6.6496797 1.533229 -5.465421 25.398554 11.04427 -1.6142447 -2.9286368 1.2017856 -0.75150955 -7.2981024 -1.3316661 15.220708 2.7525728 -0.9997142 -4.1603527 2.9101844 -2.6884942 17.141722 11.765092 5.6338224 -3.9998894 -4.924141 6.7844267 4.6369457 -3.2367554 -3.825368 -2.9290886 -8.787982 -13.266822 13.965688 17.398712 3.1942399 5.3402143 2.1322298 -2.8929195 12.260987 15.1300335 4.112867 5.195005 -0.89384055 4.8668675 2.3150678 12.825309 -5.446435 8.013503 10.567562 -1.6408112 -4.821495 -9.5320015 -9.02971 8.752473 -14.503597 -12.446771 -5.5374193 3.7423346 2.8595428 -2.0813777 -0.20939615 14.22962 -6.9935284 -3.7790291 -1.3002596 2.429141 17.751598 -3.3418207 -5.13846 -5.767824 6.220893 0.1366472 -2.7068498 -4.575803 10.870501 -2.5490928 3.1271641 -9.752873 -4.3746996 -2.9105644 13.928402 9.268809 5.8961477 0.81619257 -4.028911 7.977431 4.136644 -20.676691 -4.597437 -2.4790885 -2.7417815 -9.851265 -3.467007 -1.2356249 5.8196864 -5.772865 9.338429 4.259176 8.244702 -5.1283793 0.44303247 5.9153137 12.505905 -0.6484429 24.337145 5.0439324 -3.4798746 -14.050735 0.6332472 1.4459316 0.67612684 -7.1569138 -7.692583 2.2348273 14.600854 -12.718494 1.6713786 -5.9992557 11.106784 -5.2358065 15.930653 -7.1695776 16.429785 -6.5230412 1.5489879 -17.53638 -3.4229333 8.501563 8.92345 7.5983973	Sulfoacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of sulfoacetic acid. It derives from a coenzyme A and a sulfoacetic acid. It is a conjugate acid of a sulfoacetyl-CoA(5-).
6613	-0.36249742 1.9867163 1.0531597 -3.4970288 -1.8058599 -4.1509085 0.4383451 2.2050695 -1.5795076 3.5572917 3.653345 -1.7518603 0.9345851 -0.75392914 0.22144741 -3.4932964 3.613225 -0.6438711 -7.6625214 2.441272 -4.720354 -4.8435616 -1.5567758 -6.320512 -4.0153513 1.3071927 4.583618 4.4911613 -3.338441 -3.4692214 -0.6191449 -1.1327134 1.1083226 7.400272 2.3672357 5.193319 1.9534234 4.378449 -0.9595195 5.5200152 -3.2372258 -0.3633493 -0.57274944 -2.350401 -4.8739743 0.8437712 2.1908643 0.7494514 -1.8102722 3.9569695 3.9206333 2.2837133 2.51554 2.417829 3.5519223 2.4173474 3.037752 1.5003225 0.39600176 -3.3993394 2.4284325 -3.500912 4.0627966 4.129998 -1.1353399 -1.3601282 3.6882546 0.2685526 0.919474 0.6834818 0.47482637 4.3315773 -4.950171 2.5858483 -0.39644402 -0.23689216 -3.119393 -0.51659435 2.060723 1.3985432 -3.0731297 -2.757079 -0.77919227 2.736578 3.0186217 -2.3937528 0.95040184 3.3635454 4.357179 -0.48699105 -1.2914159 -0.5017347 1.2539979 3.478815 0.29044968 1.4338139 2.3538048 1.2056057 0.21553528 1.9353342 2.55197 1.4217012 -0.90681404 -1.8108556 -1.0446495 -0.08929635 -3.7786815 2.3957913 1.5197523 5.7115817 -4.953137 -2.8097322 -4.3520384 -2.2053652 0.43441656 -0.64209354 -0.7579384 1.4436059 -0.33084428 4.1182003 2.3667512 -0.5034366 -2.9037123 -1.4460682 0.28965357 -4.959828 4.3812227 3.8297575 -1.1309402 5.5784984 4.014704 -0.82293725 -4.3969793 2.5105598 4.4503617 -0.37765634 -1.0972553 1.2824178 9.226666 2.0900202 -4.2743716 -2.2332542 2.4853628 4.6052494 6.7254877 -9.19974 -3.1311526 4.083186 -5.040292 1.5305139 1.5505683 -1.5344362 -4.445309 3.662259 -1.354882 0.9353968 4.225602 4.486179 6.2150073 -2.5723019 -4.1874804 0.5244053 -2.8764434 -3.7248464 1.3629253 -1.0138943 6.427509 3.2794123 -4.426233 0.17996272 1.0878859 4.5960493 1.3353386 -0.388205 0.2750662 -1.7863483 8.6058 6.1420217 -4.919753 -3.569416 3.079043 -3.01375 -3.4957392 3.0581002 2.867994 0.7989528 -1.5882845 0.5375419 2.0897224 1.6568034 3.2090173 3.6877632 1.4413692 -1.6403164 1.0166745 3.1542304 3.11933 0.32048956 1.2648603 -0.35250634 -2.4589686 -1.2153114 2.233363 3.8681405 -2.7162566 -0.7506794 1.1087167 0.7254619 3.0114386 2.2598634 2.7666702 2.3236735 0.24820884 -1.4379638 2.77517 1.995679 -4.560546 1.5152897 4.0530267 1.16382 0.9020501 2.4815557 -2.1334746 3.8695714 -5.4631014 -1.8835413 -1.2494425 4.7521043 -0.90128 1.0105716 0.38308403 2.546886 -3.7249742 -2.124995 1.0343966 0.82051647 3.0702944 -0.45028543 -0.8136443 -1.2664968 2.3583837 2.891347 0.6305883 -1.4717273 2.7009382 -0.37470978 0.4542535 -0.96354413 -2.838154 1.7361594 5.713545 3.2222643 0.20467219 1.8089324 -2.4377098 -0.66102767 3.60556 -2.8692691 0.5144545 0.23768574 0.123916656 -3.201806 -1.8297259 -1.7554406 0.40779614 -0.12990561 4.5158863 1.2588418 5.0482564 -3.8009071 0.08987275 0.70461035 2.429271 2.5548108 4.334075 0.61121106 -3.0645242 -0.40576398 -0.645424 -0.19115242 -3.4674106 0.8712535 -1.9268296 0.020773843 5.3820877 -0.7991962 -1.578634 0.60490924 4.712897 0.8401742 6.471835 -1.1736277 6.339412 -1.1928284 -1.3143792 -6.9305973 0.6576746 3.2877316 5.017902 1.9447789	(R)-pantothenic acid is a pantothenic acid having R-configuration. It has a role as an antidote to curare poisoning, a B vitamin and a human blood serum metabolite. It is a conjugate acid of a (R)-pantothenate.
5461113	-0.16096252 0.22000347 0.14961398 0.9820875 -0.94136095 0.28865427 1.8661575 -0.36390546 -1.6398224 1.6073271 1.2973616 -0.56741166 1.5635811 -0.8049184 0.9861888 -1.1779323 -0.92598236 -0.74399334 -0.72346437 2.3885906 -1.8097879 0.47078395 -2.2226086 -1.2480733 -0.81182134 2.1098092 -0.029417932 0.9540993 0.3263467 -2.0062213 -1.7528169 -0.3011079 -0.07990304 2.41413 1.2590425 -0.37009913 -0.6760858 0.5109082 1.1566334 0.37887105 -0.16335772 -0.78341234 0.27125132 1.0823402 -1.1044651 -0.14306374 1.0517192 -0.85348904 -1.4634432 -0.6035981 1.5579832 -0.5407321 0.24511126 1.3607968 1.9080302 -0.11970045 0.26063213 -0.44589657 -0.22666213 -0.09893468 -0.16516225 -0.66340345 0.39204165 2.2498746 -1.3284594 1.1626418 -0.40122235 0.15792917 -1.2430074 -0.32289788 -0.0923616 0.93154156 -1.6779809 -0.97389597 -0.4620552 0.31707078 -1.0284116 -0.18346858 -0.20501927 0.29875138 -0.10865645 0.68636084 -0.014927767 1.4243615 0.35696685 -0.44180453 -0.35577536 -0.06989741 0.104154535 0.22342041 -0.45118907 0.2767687 0.0720658 0.55683994 -0.9072308 0.13025902 0.65828073 -1.4511516 0.47714868 0.30894807 0.71557796 1.160816 0.5591919 0.7897076 0.05297883 -0.97094625 0.96255225 0.84108704 -0.6929685 1.8850188 0.3917961 0.05996144 -1.242125 0.5335823 -1.8342191 0.82789916 0.3331354 -0.60985184 0.58521074 0.58262914 -0.3889773 -0.44933623 -0.14077953 0.419627 -0.26895794 -0.5740676 1.3366497 0.32652402 0.5497305 0.81738186 2.0125065 -1.2258148 -1.289314 1.5787333 0.36669868 -0.2844666 0.3079008 -0.47177058 1.0615182 0.5716642 0.012100987 1.1151415 0.96755975 1.0623788 2.0085685 -0.3320887 -1.1626824 1.5265622 0.014512308 0.75164866 0.15232474 0.14696625 -1.6705481 0.378124 -0.92448825 -0.45212084 -0.31632257 0.31349534 -0.09252861 -1.3850669 -0.4408681 -0.4020714 -1.1795137 0.43866813 0.29110605 -1.5601552 1.3664975 1.8184537 -0.8372242 0.39901215 -0.7209333 -0.7728535 0.051003974 0.4167956 0.74226034 -0.12092905 1.9334735 0.09060373 0.5037472 -0.07604307 0.5211402 -0.38921413 0.6096357 -0.18693109 0.45389533 0.6375305 -1.8998473 0.2542966 0.4235451 0.14466317 1.4550885 1.5098497 -0.018272791 -0.903869 -0.46184626 0.8216856 0.7110048 0.071907796 1.600927 0.0137991235 0.34385622 -1.4126726 1.5679165 1.54351 -0.25114125 -0.39908457 -0.14185715 -1.1130732 -0.15515557 0.006233886 -0.14303151 1.3824811 1.3243661 0.6333341 2.8019311 1.2213926 -1.497756 1.3236415 0.5926353 1.4459218 0.99230754 -1.1770089 0.32269573 0.281327 -2.8810039 -0.13620345 -0.5377963 -0.73998886 -0.17494503 0.41305125 1.262511 1.3627311 -0.35543597 -0.1895718 0.5097769 0.31327978 0.41350073 0.59179366 0.50300705 0.57562804 1.6478057 -1.3321292 -0.2350917 -0.36314967 -1.1872618 -0.8048576 1.4240915 -1.2692169 -1.6098135 -0.40709305 0.87606084 0.032914482 2.2220495 1.5168024 0.3068629 0.95111895 0.3933419 -1.4840851 -0.60314685 -0.17389399 0.09932324 0.13694921 -1.9469984 -0.85119706 0.3592612 -0.1038266 2.058683 -0.3804181 2.4230947 0.30839694 -0.9411632 0.109511845 2.1185672 1.0477198 0.67654204 -1.427427 0.6737509 0.35810786 -0.19996926 -2.0412498 1.0024675 -0.7409604 -1.2625241 0.44718182 1.7339463 -0.3577906 -0.5153203 0.8220093 -0.015625365 0.6924999 1.5412244 -0.874144 0.43611956 -1.256224 0.8941511 -0.7614967 -0.21441105 0.6884412 1.3168148 -0.59505105	Tetrasulfanide is a sulfur hydride. It is a conjugate base of a tetrasulfane. It is a conjugate acid of a tetrasulfide(2-).
6108780	-6.0319853 21.219109 -4.5720124 -13.056806 9.499663 -18.859081 -20.779577 10.853533 -13.734539 16.402481 22.64436 -18.505724 0.40794227 18.000566 15.396956 -13.326416 4.17661 0.9585636 -29.379837 13.58218 -20.131014 -8.214575 -3.4247508 -21.850483 -5.2216754 4.2633057 2.388453 18.478542 -8.711334 -16.02659 -2.745415 1.0418558 0.7535523 18.93495 7.19049 16.279078 2.9403365 18.06853 3.1458483 -5.0687757 -7.085009 -0.7383197 0.84789574 -6.0834703 -10.5417385 -1.623358 21.942179 -10.606752 -4.5689254 17.964167 15.009627 5.617996 14.649628 10.406029 -0.4276299 -0.8463491 -7.914831 -1.8968132 -14.670014 -6.2247972 2.9754272 1.7309602 4.089647 5.1212163 -6.8551693 1.9574853 0.13030387 0.47718906 -5.4366226 3.2165682 4.8879313 -0.29820088 -14.123793 4.092417 -11.996102 0.94645166 -11.47673 21.482403 21.846773 18.209288 4.352485 -11.170744 1.8276556 2.9572177 -5.9168277 0.31281275 -3.1472545 2.5298088 22.29243 -6.687066 -5.6615405 -15.191694 -4.019199 2.7708712 3.977951 3.7461803 5.3576484 -3.8191617 -11.935502 11.438698 -8.846605 -7.234132 -19.127226 -0.3062607 3.0015073 1.549276 0.7919254 -5.1016088 6.137037 11.478138 -26.488413 -6.2009683 -15.094657 -18.589115 17.410744 -11.261631 7.045828 15.487673 -2.8995867 30.30624 17.52195 -5.203743 -20.287073 -10.208387 29.482342 -17.649837 30.409079 11.844422 -5.652401 12.696709 19.71494 -5.205514 -23.342045 11.014011 20.964775 7.280911 -3.2394853 -20.686506 14.445778 15.112976 -16.330584 -3.755689 1.5976205 10.182791 24.29752 -15.448324 -14.804535 13.871379 -22.84494 4.502003 29.790812 -17.037855 -25.128378 4.710249 -7.8294077 -4.3309913 12.595418 -0.13115138 11.899179 -17.955122 -2.8305104 -4.569283 -23.545547 -3.6973686 17.293716 -6.8681135 26.77031 12.3651285 -8.073397 -3.260029 5.9957733 -6.2422204 18.9915 -4.413937 7.9813557 -7.108096 18.635416 6.468635 -18.909336 -2.450967 13.7235565 1.0740391 -12.368528 0.48644805 11.581224 4.047783 -11.318335 11.979984 -2.3593686 -2.8693204 26.447441 1.4194916 -3.6507797 1.9012341 -6.5823607 -5.212875 5.3307276 -1.6391195 1.213867 -4.25338 5.621486 -30.947607 10.547908 13.10661 3.1161275 6.7532983 -1.5648279 -3.431761 18.588327 10.202026 -9.050298 27.500069 12.838532 9.918606 14.948865 8.174424 -5.9607387 8.772834 -5.3749943 -8.141915 1.8914709 -27.022703 -22.852627 0.99439675 -18.877028 -3.7736244 17.740448 -8.246307 13.841224 -6.086259 -2.6789727 24.266012 3.4958112 -10.433649 -5.7875085 5.169537 0.80956745 1.600219 2.9521854 1.2636313 2.9297218 -16.191105 -7.2389617 -3.7954957 -1.1546798 1.7612944 15.288185 -3.9261832 -10.14782 10.160012 8.302723 15.487341 20.934435 3.4089212 -15.556211 -6.7359934 14.10991 -13.432408 -0.27356154 -17.468462 1.106154 -10.290668 -11.600392 12.279374 -11.781428 1.4482629 1.4746902 8.225758 8.077535 13.6256275 2.6868467 -1.287031 8.818336 20.555914 34.949905 -8.792689 8.096245 5.0925446 11.448966 -4.2851434 -21.57955 -18.311726 -6.0573125 17.69812 21.019175 -7.65977 16.76159 -7.067883 15.264339 -3.524186 6.543025 -2.7926903 17.945887 -7.5949917 5.9914603 -14.671448 5.213742 11.667286 7.730195 7.2690115	4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid is an organosulfonic acid comprising stilbene having 4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino groups at the 4 and 4'-positions and sulfo groups at the 2- and 2'-positions. It has a role as a fluorochrome. It is an organosulfonic acid and a member of 1,3,5-triazines. It is a conjugate acid of a 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate. It derives from a hydride of a stilbene.
91826559	-22.093534 30.436989 -37.509514 7.341458 -8.893874 -27.443521 -23.066755 1.7487584 -15.912611 15.218364 -2.6891224 -53.161083 -4.3073545 19.926628 -14.409428 -5.9775267 5.2409263 11.5903635 -48.245922 10.351876 -35.045303 -18.677078 -24.239315 -36.795887 -19.439957 22.154114 4.3481736 40.75004 -22.980951 -27.912281 -5.1438107 -19.03777 8.370149 33.980354 29.919594 12.095553 -18.788012 -9.312098 -18.017817 9.474141 0.6574155 2.4931777 -9.963559 -11.10768 -40.562706 -26.614555 13.186336 19.720322 6.6049414 25.647146 20.108406 -3.490826 13.422457 20.251488 -5.6368637 -5.551301 4.6690083 -8.111363 -15.369677 -11.38274 -3.088038 -2.3387914 6.2808943 29.208231 -17.32603 -1.685853 30.77086 36.484425 0.53009707 -0.42938593 -5.271628 33.17199 -34.34492 -25.808628 9.971818 -23.956062 -32.28479 47.788044 34.5492 46.287395 6.0261846 -30.719696 5.318938 46.69224 5.0612736 -6.576489 25.48376 -4.1266346 55.729927 -32.48734 -6.5154066 -23.174646 -1.1342269 11.197049 -26.278662 36.376705 -1.3168619 3.7842734 -22.3014 -2.7688165 -11.205082 -23.353342 -49.333855 -6.8145504 53.478355 -2.107165 4.490179 -17.380499 -9.16345 52.24237 -21.881517 -35.964897 -43.542633 -9.21314 47.07212 -16.395771 25.61614 5.766462 24.38834 43.018204 9.548742 -8.59139 -49.81627 -9.960186 43.202812 -50.711388 68.72086 28.096365 9.130254 41.47783 53.695065 -28.0571 -41.495678 32.79027 59.57921 5.1894145 18.700611 2.7559462 37.461117 35.93244 -11.54335 -23.431711 -1.6454324 43.471542 53.026382 -15.285937 -14.611579 32.426525 -34.44336 -6.0644393 15.97976 -8.276656 -82.28613 4.9342847 0.27432296 -20.80554 54.204475 13.580037 28.509085 -46.47658 -24.57885 10.37744 -60.90051 -22.472898 15.884636 -28.181444 60.851208 35.064682 -22.993206 -33.502327 -24.554487 23.61531 35.760387 -15.573618 -2.4204335 -32.404827 18.03264 49.208736 -30.04572 0.6249224 11.775076 -0.6598169 -24.807234 -24.650309 38.50369 -24.166487 -6.845046 30.909353 28.205797 4.1684575 46.086205 27.362144 16.086565 -16.58316 -24.962519 15.661671 16.985092 15.128128 3.116203 1.5409946 0.16177073 -43.58262 21.236525 38.19507 5.7098985 13.749463 16.07286 -24.808233 6.7269907 13.225927 26.379295 15.475207 18.629938 -0.7806454 37.222122 19.927486 0.1849893 -1.2934372 -17.675251 -7.60853 29.038946 -63.13772 -26.692007 -9.391627 -59.777683 -20.16425 8.364628 -22.631512 -20.354818 -4.1216516 -3.6350064 22.30303 4.960286 -7.493154 6.6940084 -2.5725415 24.337814 -0.715169 17.839844 -10.034674 3.5303128 -25.599697 -17.649958 6.298105 -5.9878254 -27.119211 9.669093 -2.834813 -7.0081854 6.828492 58.926754 22.808352 -13.693971 17.964985 -27.191095 27.087618 33.399193 -37.714783 -5.3561597 -20.01049 -13.400715 -29.716993 -49.9688 11.137234 -30.161243 3.7058177 2.8732362 11.232849 26.740835 17.905056 -1.4767128 -22.359581 -13.422302 32.623398 39.997635 -26.143892 14.985889 8.285448 -14.74161 -38.20543 -58.50062 -25.698664 -27.446033 24.080008 41.34559 -30.623045 -14.393063 7.5888243 48.27696 -5.283731 7.4506564 -22.92145 54.712307 -16.38204 -1.084907 -37.939995 24.276464 -8.600505 -7.8457546 24.168919	Cyclo(ENPVVHFFYNIVTPRTP) is a 17-membered homodetic cyclic peptide comprising the sequence -Arg-Thr-Pro-Glu-Asp-Pro-Val-Val-His-Phe-Phe-Tyr-Asp-Ile-Val-Thr-Pro-. Cyclic analogue with head-to-tail cyclisation of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))].
70678769	-0.39330518 6.23973 1.3009758 -12.052986 -6.780115 -13.289443 -1.6266109 1.5755236 -3.8309443 0.58851445 7.302799 -11.320742 0.34969842 -3.1426811 -3.013051 -5.8338447 -0.946803 -3.7676175 -12.817872 5.8410554 -10.907583 -9.724419 -5.5214596 -7.3961535 -8.650565 0.6366979 5.7918105 8.035538 -4.183642 -8.701682 4.362012 -6.9551754 -2.4899406 9.845061 8.315882 5.574497 -2.5032818 4.0451384 -1.7346971 10.909264 -3.2437823 0.4144284 -2.8385706 -3.1536171 -11.48766 -2.4642205 1.5275656 3.562388 -3.8890038 9.350838 10.177207 2.1168828 0.332982 5.985264 6.0079813 2.4834242 7.7308507 5.1193256 -1.5140251 -4.927041 0.1785345 -8.780739 8.848058 9.667936 -8.71788 5.046727 11.2531595 6.756703 -0.81563485 0.16030952 -1.7468481 9.839699 -12.296192 -2.9814951 -4.163644 -0.24971923 -7.966655 1.6381896 2.5307567 12.287402 -11.000077 -3.0195181 -4.89345 10.521945 7.4987907 -7.753643 1.2665306 4.0973043 12.443701 -0.64297444 -2.6597297 -2.3192813 -4.4442987 5.5696077 -2.7241416 6.5681095 1.3631555 2.7313402 -7.9585285 3.330281 5.070553 -0.7046904 -5.5164585 -4.7777853 3.8307185 -5.6302233 -6.9867134 0.5786503 -3.8705988 8.977937 -6.9907236 -8.356686 -7.992282 2.3538468 5.9291997 -2.5439825 0.50895524 8.070208 4.246229 8.859769 2.460419 0.54661065 -6.677547 0.9769756 5.2224874 -12.230047 15.832259 14.6698675 -1.7787979 2.9510033 13.380714 1.3429426 -11.474811 9.208872 10.629411 -3.1775866 -3.071561 0.36885262 17.80743 1.0534892 -2.6134026 -4.880072 -0.06519687 7.014566 9.738584 -15.783468 -3.429779 5.7455053 -7.09779 -3.5881965 -0.68592304 -1.0342937 -8.804112 6.804375 2.01519 -2.769778 6.9637866 4.967114 9.316707 -7.154584 -10.118182 0.26701832 -3.453041 -9.390545 1.1106899 -7.311499 17.161772 4.899002 -6.7633657 -0.44322902 -4.9830666 11.411927 2.5156999 2.220174 -4.4686623 -6.2252207 12.255932 15.047448 -13.842616 -17.10935 3.7645264 -1.3059615 -7.9025154 6.832282 7.2391825 3.7066576 -3.706942 4.8624754 5.498202 8.848518 9.619743 8.960666 3.2245443 -7.5027895 1.1719437 -0.8816322 8.64133 4.3483825 2.9996295 -0.65554905 -2.5487535 -1.3254321 2.7248542 9.646752 -1.2912087 -2.3887951 9.08598 4.596198 6.4806914 5.924175 6.204834 -3.161031 -1.0402396 -1.7903566 1.9759215 7.647201 -7.5957093 0.72655666 4.4517555 3.1044278 1.722144 0.2745878 -5.079986 3.4669044 -11.141459 0.3027561 -4.0973663 4.335053 -8.81116 8.810576 1.1961232 4.2524595 -9.517069 -2.891889 7.7977915 2.2456625 4.502361 -0.08524705 -4.5500183 -1.274657 1.5396239 3.7674286 -1.3418438 -1.5671482 4.734818 -4.797665 -3.042442 -0.99754596 -8.2457075 0.18479194 10.361266 2.6034129 -1.0068533 7.029885 -3.2771401 1.3991064 7.056195 -1.2008599 3.708028 1.9266378 0.4382896 -6.815169 -3.587572 2.7508776 2.622803 2.5070875 4.273698 6.000128 9.331635 -6.2716355 0.47984013 -2.845144 -1.4249778 4.5473323 11.449955 -1.7263974 0.70846474 3.7002697 -4.4207807 -1.0652639 -7.5804815 2.239518 -0.81402564 7.0614104 9.440434 -0.84533024 -4.1709204 3.5152056 5.622169 -1.5556692 14.174178 -2.4742901 10.128075 -8.593375 -5.4041786 -13.520185 -1.7359476 -0.91913104 5.2318044 4.545365	TMC-89B is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2S)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has a role as an antimicrobial agent, a proteasome inhibitor and a bacterial metabolite. It is an epoxide, a ketone, a primary alcohol, a secondary alcohol and a dicarboxylic acid diamide.
25244017	0.15352127 3.2557132 3.938462 -8.177401 -1.431444 -8.560067 0.1786859 4.4107547 -2.7430832 3.2728035 5.10767 -5.010215 0.9617196 -5.6405964 -2.2182884 -6.0093365 -2.6823943 -0.5290446 -4.953345 3.672931 -8.71654 -7.2605224 -6.7952785 -8.836788 -1.8555982 5.7160735 6.0310717 3.584339 -3.0341985 -8.254591 -2.9898005 -7.321904 0.41520798 6.805013 3.9963412 3.738541 -1.2577709 6.8633685 2.0729017 10.0969925 -3.620416 -4.756488 0.7957945 1.1160451 -7.794976 1.6094229 0.77614784 2.0215635 -4.486138 5.2022676 8.234657 1.313111 3.834373 5.3978467 6.2060323 -1.5259798 5.0093217 -0.04768081 -1.4403162 -0.9925377 -0.07886958 -3.5147657 3.8022096 3.5061932 -4.0990925 3.5954254 3.5918384 0.050297387 1.1522609 0.09556818 1.9290869 4.9746003 -5.9788995 -0.7264225 -5.927714 -0.5482463 -4.7904367 -1.7080642 -1.6351917 3.8576872 -6.916743 -6.027929 -2.5152519 3.1933265 4.438705 -3.3227348 -0.12128885 6.4719195 1.4468061 1.9441706 -1.0248516 2.873162 -0.44884956 4.0371976 -2.741557 0.30924928 1.9077058 -1.8766409 -3.3076844 0.85048616 3.0691311 2.861328 -4.4819775 -3.7326326 -2.4191592 -2.3668923 -1.4603372 -1.4400247 -0.36022922 5.490531 -4.806547 -2.936593 -4.9665084 1.8420115 2.1780288 -1.702916 1.3512104 1.1590905 3.0344605 4.6899905 5.373274 -1.5314664 -4.8625455 -2.1966019 2.0235562 -6.2616415 8.487234 8.160135 -0.7269495 2.630657 8.243573 0.20441061 -4.8164077 5.643651 4.936262 -0.49342504 -0.5459924 -1.6773086 12.6280985 0.11896667 -0.5022534 -1.0994369 3.4809246 8.784047 9.288935 -8.177122 0.13223332 6.32693 -4.2889442 1.5145719 1.9929112 1.2846167 -5.552058 0.06800883 -0.23173048 -0.14714973 7.0580816 4.3007255 6.1112456 -2.3380873 -10.882092 1.9865637 -2.6922655 -6.332884 2.5872607 -9.086803 8.501482 4.065426 -7.2339516 3.4299278 -1.8124961 3.5469544 1.7334969 0.04870891 0.8646271 -3.1486244 10.032268 6.696083 -5.1918373 -10.224391 6.6659355 -0.3659854 -4.421389 3.6822999 3.4318008 2.0223196 -3.757028 1.2132268 3.306506 5.760489 7.130378 8.8882065 -0.015488237 -3.1658957 -6.5617323 1.7149918 2.2597208 3.638084 2.6238167 -2.07391 -7.0680876 -2.693592 3.037724 6.8060775 -1.8785415 -2.9061742 3.97391 2.627894 3.6250942 4.436717 -0.69248325 0.27084383 0.4186167 -2.1315577 3.6906946 1.7839723 -8.417585 -1.4141898 3.7863634 1.9042344 1.3933024 4.991495 -4.2023754 3.681491 -9.441498 -0.17617258 -0.6460088 1.7118669 -6.579644 3.7746093 -0.68666637 2.9927175 -7.1754513 -3.9086206 3.6202497 0.96888465 5.6834207 -0.7613495 -0.52998734 1.9886848 5.966862 0.051742762 -2.0961165 -2.8531754 2.9755714 -4.2494173 -0.23304263 0.560482 -5.8019657 3.0981803 8.64033 2.9390223 0.18906707 3.5030234 -2.4468412 -0.41289958 7.958876 -6.157406 1.6338893 -2.778074 2.7758694 -6.4405756 -0.1644617 -0.8226569 2.1775568 1.5868046 4.1525817 2.7839816 9.482243 -3.7552826 -3.0230253 2.0489814 6.621066 6.7181206 8.189806 -0.6567018 0.8321841 -0.2841493 -3.5180702 -2.4377153 -4.081888 0.3017404 -2.4808416 -0.40311605 7.6186233 0.30459055 -0.04545193 1.2014945 5.0200286 -0.8928308 13.196922 0.6369956 5.0102935 -3.1601796 -0.10541269 -6.583875 0.81990653 0.6493465 7.846945 2.5287356	S-(hydroxymethyl)glutathione(1-) is conjugate base of S-(hydroxymethyl)glutathione. It has a role as a human metabolite. It is a conjugate base of a S-(hydroxymethyl)glutathione.
73652100	-4.8303704 9.968015 -3.2260954 -8.303344 0.91489625 -13.523977 -11.80637 3.1440387 -10.746227 3.7093434 14.110163 -9.650697 5.326655 6.9078746 8.1541 -4.404625 4.84989 0.021456879 -16.626532 11.984724 -8.968962 -3.7278 1.0553862 -13.99562 -1.0116261 -1.9310318 0.8304466 14.571802 -3.965153 -11.29511 -2.1874337 -5.163039 6.0495024 9.508686 -0.18121926 11.200421 4.8618226 5.205867 2.840423 3.2979307 -5.807543 6.02751 2.7397668 -7.633234 -3.7462142 -8.752892 14.647778 -9.859631 -3.7246058 6.2663455 16.20344 0.631276 6.9713078 6.858865 0.17767945 -0.5132327 -3.4413824 -6.632151 -8.995244 -1.4900084 -1.0371654 -0.56462455 -0.34443706 6.846119 -4.681623 6.100108 1.284779 0.71449894 -2.349541 4.9701953 2.1063328 8.565235 -7.9366326 2.209028 -7.172625 -1.2192782 -11.359716 8.630774 10.334647 15.617954 -0.56566983 -7.1786056 -0.49795723 3.553172 -0.26338887 -6.2498713 -2.6991534 -5.697192 15.443045 -1.247221 -4.8063035 -10.7215395 -0.032485962 8.171025 2.765669 2.881025 2.0540724 -2.3284614 -13.394576 0.24885383 -0.81617594 -6.134236 -9.333232 -6.256077 4.2691298 0.8010161 -1.1182268 -12.27292 1.7192221 7.0270143 -5.5232606 -10.561061 -11.903442 -3.1220353 7.068132 -5.85439 7.4910054 6.2974296 -0.7333294 9.124218 2.9609852 -5.994457 -4.389391 -1.9426845 15.932069 -13.138417 12.901131 10.682555 -1.5635587 3.0145826 11.460475 0.21573746 -17.10529 9.081103 9.850363 5.4587264 -7.953349 -10.087159 5.0833817 9.295743 -2.633732 -1.5210762 -1.5019052 5.304612 18.444351 -16.977167 -4.528017 4.6223145 -11.246007 3.4495928 15.245335 -10.03193 -18.61813 6.322283 -0.49524027 -0.5269328 5.599499 -1.728622 2.7033858 -15.743739 -7.5533805 -2.963229 -7.956109 -4.534784 10.818647 -8.347345 20.864195 11.28957 -9.558076 -7.3729167 -3.4332006 -1.6840358 11.3735695 -0.46588206 8.333356 -9.225779 9.690025 2.544853 -13.694022 -3.97496 15.692241 -0.41223583 -8.68593 -0.2382329 7.377436 2.5495245 -16.188766 6.014817 -3.6160138 2.2431152 13.269829 -4.915265 1.9174192 -6.7953887 -9.024768 -4.1731367 8.801241 -2.0514288 1.4401003 -2.5537374 1.2085164 -16.581625 4.87187 7.2274375 -0.816589 0.58525836 2.016881 -2.2021365 11.940942 5.977805 -3.4272861 13.128933 4.727074 1.189258 11.508026 3.5626018 -9.200479 5.6870275 0.55598307 -1.9323862 9.269678 -10.678223 -14.195822 -4.1131845 -13.862451 4.7508492 12.551031 -4.617214 -0.61068344 -3.1657236 4.2365026 19.051483 -0.014616184 -6.462847 -3.4409168 2.8451853 -5.7164598 -0.40249774 -0.0009903479 -0.8103231 2.7552552 -6.101284 -3.7548292 -1.0117996 -4.005179 -5.3176723 7.5665836 -1.6055202 -11.019109 5.357718 3.9560792 12.09442 11.126953 -2.294318 -10.685894 0.11990374 8.306735 -4.858186 2.7149649 -10.917745 -2.9958956 -6.8652997 -11.31938 4.828133 -10.768082 -1.7234094 -2.8735814 5.844839 3.7261066 5.552065 3.0318522 -5.847871 6.1600075 16.103662 17.930048 -12.980205 5.190213 12.712125 1.4325242 0.21552998 -18.095201 -11.065137 -10.370995 14.155791 8.530747 -2.1872098 9.844287 -1.2394414 7.2470517 -3.619477 7.6041045 2.7501624 10.687364 -7.573118 5.4616427 -7.6013947 2.3953433 2.6486602 2.0547748 8.683158	N-[3-(4-{[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl}anilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide is a member of the class of enamides obtained by formal condensation of the carboxy group of 2-benzamido-3-phenylprop-2-enoic acid with the aromatic amino group of 2-[(4-aminophenyl)sulfanyl]propanoic acid, the carboxy group of which has also undergone formal condensation with the amino group of 5-chloro-2,4-dimethoxyaniline. It is a member of benzamides, an enamide, an aryl sulfide, a dimethoxybenzene, a member of monochlorobenzenes, a substituted aniline and a secondary carboxamide.
182232	-0.7687781 3.4425282 -1.5568337 -2.5667448 0.8185247 -8.869829 -3.4054034 1.6561193 -0.2817482 1.8446544 5.853431 -6.3809915 0.58820724 10.150704 6.979772 2.3087144 5.750884 -0.069707476 -11.212344 5.258906 -3.6824613 -7.431707 -0.3663305 -5.322225 1.201522 0.9872501 0.78650606 8.368237 -1.4978046 -0.73035175 0.7218667 -2.209639 4.5874963 4.888045 1.7709991 1.978707 1.1156607 2.0456777 -0.9712236 -3.5707803 -4.00963 2.0567024 1.3259861 -5.22906 2.3374887 -2.9164388 7.3058147 -3.2006197 2.0425625 8.9421 5.0889277 -0.9973252 3.625373 2.4158413 -0.7199091 3.4023552 -7.7276406 -1.3637367 -2.340939 -1.0421959 -2.3198717 -2.6653256 -1.8691077 2.6710618 -0.38218084 -3.8110154 1.8069142 2.4778237 -1.940259 2.447066 3.6598134 0.2746483 -0.12107693 1.0749644 -0.4303674 -5.3457003 -7.381862 10.513571 7.9171324 4.9152393 1.7856077 -4.365179 -0.564622 -0.5624715 1.5072601 -2.7377517 -0.0073312894 -3.7838383 9.956134 -3.6955893 0.23867089 -6.3611317 -1.2130616 0.18704882 1.1259781 2.2855544 1.5049319 1.2008427 -5.3187885 -1.0505313 1.7158741 -7.915676 -8.614129 -1.8563311 7.267587 2.2991107 -2.5086222 -3.2974718 2.3030038 -1.973217 -4.9355597 -1.8535517 -0.25521606 -0.2851684 8.9064245 -6.0176973 0.8281646 -1.9330802 3.0102499 6.7706695 4.1626287 0.6275385 -5.7750335 -2.778097 8.48009 -7.839063 4.6922355 5.913908 -5.4129634 2.8745196 1.1874992 1.5867554 -8.827032 -0.8220013 11.423199 6.297043 -0.9603741 -3.1099405 4.362633 7.654642 -3.3634007 -1.5557679 -0.5508644 4.6751323 9.309226 -6.655066 -2.3103786 1.2051371 -7.1675844 2.0671067 7.729548 -1.9735851 -13.448354 2.8151093 -3.025187 2.87845 8.108514 1.0421776 -0.64512575 -7.8270235 -4.5157566 0.09989946 -1.3717526 -3.410353 5.558835 -2.4651244 11.994225 4.174731 -3.0071907 -6.0996737 -1.3906065 2.9348128 6.7806315 -2.397433 1.4417162 -0.72094 3.4627523 2.4779234 -3.4492416 5.3932066 2.9198153 -1.8645281 -10.587237 -3.1507394 3.8397255 -2.5080926 -3.2017856 -0.12846962 -0.5680946 2.6586037 4.111421 0.05131743 1.404051 0.97281563 -7.125933 1.1929322 5.1609135 -2.545508 -1.4347622 -0.9206222 3.737318 -7.807399 3.7503717 3.8849144 0.44155937 -0.998876 -1.7298621 -2.4378068 4.2852335 2.8714712 -0.2622018 4.83478 -1.0074714 -3.0703568 2.8083873 1.7292553 -0.2681397 2.5027263 -0.6514028 -4.2899227 3.2551847 -7.742862 -4.5513296 -0.28517273 -5.5263 -3.6526148 3.4458191 -1.9583216 0.5801668 -4.0696745 5.6503744 6.624408 3.9279413 -0.455554 -4.146185 -0.094361335 -2.1255093 2.0207808 -0.6889562 -4.8869033 0.09251868 -5.7192283 -5.29645 0.85841966 2.68759 -1.238044 0.79353136 -0.31982687 -1.336801 0.68293035 2.2621396 7.8210025 0.96201307 2.882341 -2.34889 -0.03261302 2.5479255 -7.1189537 -0.74014604 -3.2253175 -1.5122632 -4.7081575 -4.354808 2.6579347 -8.274527 -0.39569998 0.7702895 0.6457489 1.7703142 5.068927 2.9342678 -2.7575302 -0.5856922 9.244203 8.190802 -1.8392909 4.0988455 4.3866806 2.2017732 0.051756915 -9.012445 -5.8738613 -4.0962405 5.4071784 6.3733206 -7.1354694 0.9854748 -1.3132157 8.545882 2.2856565 -0.089571424 -0.52442414 8.114005 -1.0135955 1.1841257 -6.6059976 3.846137 -5.2837024 3.0360463 3.7800915	(+)-epicatechin is a catechin that is flavan carrying five hydroxy substituents at positions 3, 3', 4', 5 and 7 (the 2S,3S-stereoisomer). It has a role as a cyclooxygenase 1 inhibitor and a plant metabolite. It is a catechin and a polyphenol. It is an enantiomer of a (-)-epicatechin.
5281637	-3.3562155 4.747142 -0.32984442 -1.700348 -0.26399755 -14.613564 -3.685878 1.5865517 6.1573043 2.148897 6.8564444 -10.668517 -4.674855 15.834088 8.781239 -0.44504896 9.245972 -3.1181579 -21.788685 9.063153 -5.280851 -11.610474 -2.8925452 -6.641262 -1.7669574 0.0929116 0.43282038 10.61864 -1.1423262 -3.198576 1.2637198 -1.8589329 6.82691 7.3735485 8.62371 3.052918 -1.3114424 5.2281632 2.5165038 -2.7356706 -4.733164 2.1757696 -2.9866536 -7.1504197 2.3293908 -2.1810699 7.156317 -1.7554809 3.2265372 15.314996 7.2557173 -1.7219849 6.782484 4.621388 3.9532306 2.8682008 -8.446684 -1.0209767 -4.613956 -3.4498081 -1.4000711 -5.3583264 -1.7564933 4.018076 -2.6578329 -2.575151 3.2878156 5.3292093 -1.5938678 1.3670931 3.4105055 -1.382802 -3.2527392 2.4491553 -1.8257753 -7.3394074 -11.765912 15.812487 7.7209864 7.6508436 -2.408266 -8.272367 -2.3881378 0.3597513 2.6433735 -1.0520626 2.100795 -2.0617368 12.167993 -5.0287247 -1.2323147 -6.1799006 -0.49191082 0.32933474 2.2809598 0.32195193 5.2714653 2.6334584 -3.7236824 -1.5120646 3.5336485 -8.178508 -12.844949 -1.7701497 9.184245 3.8274884 0.6552581 -2.1361115 3.9668212 -2.1489885 -7.6936564 1.8295481 -0.46921545 -0.94153416 13.128684 -8.433507 -1.6049432 -0.79833 7.1618896 10.224554 8.617851 2.0241292 -10.534644 -3.900072 9.02201 -13.083242 10.510013 7.304204 -11.441317 5.941125 2.3528666 3.7297466 -11.874414 6.6574044 19.20062 7.008903 0.8970943 -4.9848924 8.758619 13.358445 -6.4117446 -2.867509 -0.35307148 7.461468 17.79527 -7.393425 -4.273348 6.6808834 -11.197278 0.59305173 11.371684 -0.96009684 -18.31972 4.6815515 -4.590171 5.1467676 13.607548 4.715646 6.5531116 -9.621958 -10.059844 1.9752845 -3.7569184 -5.0884385 11.467288 -4.7939267 21.899298 8.091202 -6.03046 -4.9284997 2.9879396 7.50212 9.203819 -3.8621938 0.009411901 0.44516376 7.851104 4.962171 -4.2199783 3.8869627 -0.432872 -1.9851528 -12.077488 -3.7158105 3.6558247 -4.9056277 -2.9986336 -0.021767981 1.5083365 0.7970312 6.6835685 1.4251783 1.0806872 3.4022603 -6.684953 3.0102637 3.7488072 -2.598476 -1.7565937 -1.4539049 2.726572 -7.7443776 4.327443 8.050946 0.996936 -1.5461255 -2.259845 -1.9531732 4.8128414 4.713891 -1.8547196 4.940607 -3.471536 -2.1069949 0.95519316 4.261764 -1.3316509 5.8940525 0.1526978 -6.5252934 1.1356208 -9.107761 -4.2367687 2.2909088 -6.645393 -6.962426 3.9190402 -2.3746262 4.217553 -4.1756988 6.161603 8.61558 3.1944225 0.67226094 -5.5402093 -0.5797614 2.3533218 1.0080237 -5.5662513 -5.4590764 -0.7504734 -8.1602545 -6.3156533 -0.8425864 6.891041 0.56021094 3.211322 -2.749482 -2.924918 0.5571686 2.1756222 6.705086 1.5118501 3.1291509 -0.45502126 2.1322646 2.3712113 -12.870395 -0.90188724 -4.2261505 -3.3226302 -7.540548 -2.9616904 5.2555714 -6.1748157 -0.6394999 2.0531595 2.241811 4.340658 5.210525 5.516718 -3.2336698 -0.27177584 10.271499 14.939065 4.968375 5.3220334 2.5794098 5.397044 0.5003965 -9.542899 -7.268956 -5.7876706 5.6771197 9.291752 -9.225089 0.36091343 -1.8390441 11.595019 3.8086786 1.5420907 -1.6089964 14.657235 -2.4411714 3.4930286 -9.778957 2.1294785 -3.680344 5.9732165 5.2731934	Irisxanthone is a C-glycosyl compound that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, a methoxy group at position 5 and a beta-D-glucopyranosyl residue at position 1 via a C-glycosyl linkage. It has a role as a plant metabolite. It is a member of xanthones, a C-glycosyl compound, a polyphenol and an aromatic ether.
13071237	6.0960593 6.8250103 -0.536514 -2.1478508 -6.1217318 -6.2116556 -4.283904 -2.9695895 3.1309202 5.9255266 6.4228306 -4.8574886 -1.7331843 9.283155 0.52235764 0.21110974 14.499951 -0.50635266 -9.139538 4.403618 -2.3039277 -10.147606 -8.149928 1.0033392 -7.347706 -0.039254025 -1.1406702 10.747433 0.08900967 -3.2641246 1.6393098 0.49255252 -0.028460473 6.473953 9.833803 -1.183342 -1.397225 5.297995 -2.1353762 0.2712942 -6.2862988 2.6127446 11.916628 -3.921757 -1.3899992 -3.7475061 -0.101172164 -1.0335568 -4.232171 1.4794565 7.560027 -3.7348592 2.8785827 2.3390532 1.7047002 11.771695 -2.5816848 7.8614535 -0.5421312 -0.7291264 8.149709 -7.1639915 -4.8028684 13.686942 -3.5346224 -2.2774644 4.3101306 4.8414006 2.7603369 -1.580989 -4.2553368 1.2044877 -6.7596545 -1.8725159 4.647529 -4.256673 -1.1929839 11.3860235 4.3925576 6.438376 -3.227119 -3.219543 -0.34849724 9.873198 2.4095962 -7.1298604 3.4801238 -2.9621832 10.744988 -3.5269856 4.3789854 -1.0652672 -6.3622713 2.5807717 -5.3671656 4.0711384 0.8212798 2.6925147 -5.6399717 -1.3689467 4.249446 -9.109385 -8.949004 0.90655684 7.259536 5.6040597 -4.8472595 -7.2583995 -4.1105304 8.007408 -5.8679953 4.599995 5.6902046 -0.6664029 8.612842 -5.119048 -2.0862305 -3.3753912 7.0754037 6.381896 0.9376075 2.3781335 -5.7574744 -3.1262884 8.704579 -9.662712 8.809062 2.8294892 -2.9811325 7.495652 -1.3857852 1.2979546 -10.252483 2.7287607 13.415807 4.3890615 4.790844 3.185788 9.672115 6.361952 -3.2306538 -1.7106565 2.2593465 4.1106877 2.1921048 -5.5018864 -7.7221165 5.557508 -4.050777 -2.3543444 -3.8779376 -0.19214037 -6.688192 4.0139484 4.8212004 0.15303774 5.7596617 4.2987156 4.9941077 -3.8518372 -5.0606613 1.9396076 -4.554319 -2.8136103 -9.785815 -0.6131401 14.098107 2.388261 -5.966841 -5.5081053 -0.9230078 5.7968006 2.6009536 -1.7523057 -3.133496 -2.8176937 1.2165289 5.1238236 -1.8450272 5.380738 -5.156498 3.3368475 -9.373411 -0.59875107 4.99371 -0.24174789 -6.30697 1.8709152 4.2392497 0.74982935 8.926099 4.2272377 4.4409127 -5.578549 2.3651004 1.2546582 10.362371 -1.425165 2.4380076 3.7740736 1.5233608 1.0801251 3.9009643 9.4787 3.9689486 2.028714 6.2399435 -1.5973524 3.792407 5.693157 1.7748938 -0.49892205 -4.318718 -8.408589 4.510685 2.0039716 -0.82460606 -4.167404 2.39188 4.2023315 4.7105994 -5.771778 -3.292997 0.5990807 -1.1057235 -9.261349 -2.8327303 0.35740227 1.5361439 5.4351 0.56076133 0.8360375 4.57227 -1.6104176 1.0952525 4.2986116 2.3310614 0.41006947 -4.1059527 -9.324949 -4.034524 -2.6618285 -8.643991 2.3256578 -5.168695 -5.0532246 -1.0006993 4.059705 -4.216047 -6.135093 4.0680785 2.2929523 -4.26444 3.1975954 1.6927278 8.606122 5.6027336 -4.2581563 2.2865777 0.002216965 -8.557552 -1.2238138 -3.2786372 0.17594957 -4.996449 -6.424692 3.2094247 -1.408795 4.5464845 -3.513803 0.12543157 -0.40291062 -2.9492264 10.337233 6.0839124 0.790095 -2.5355089 3.8546755 -4.547214 -4.8006554 -12.327903 -4.258443 -2.3580806 1.9115059 -0.8174064 -6.1158223 -11.740037 -0.48477596 9.046826 3.114449 5.2306614 -4.098741 14.731644 4.494769 -3.5446272 -12.438582 3.3817232 -5.0572147 4.297112 7.7404923	Gibberellin A60 is a C19-gibberellin, initially identified in Triticum aestivum. It differs from gibberellin A1 in lacking a beta-OH at C-2 but possessing one at C-4 (gibbane numberings). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
31256	-0.019187879 -2.2316692 0.57075566 -0.4006002 -3.195203 -1.0553007 1.1280727 1.3238301 0.08481385 3.7722392 0.91789806 -0.088374205 0.7955553 0.39092427 0.5266117 -0.8102429 4.7313204 -0.8768185 -2.969756 -0.5794201 -1.3875583 -2.2506008 0.36609095 -3.5510547 -1.8065834 -1.1622893 1.844593 5.0579004 -1.9434736 -1.2498488 -0.5236022 -0.098983996 0.7879655 2.6301246 1.1755264 2.2686653 1.5857024 1.188701 -0.46236575 2.5337286 0.46042192 0.30417734 0.62886125 -1.9109846 -1.4867051 0.1553634 2.0211837 -0.27760848 -0.00036969036 2.3948658 1.5159262 0.08648209 2.4444158 0.8939407 1.4509878 2.9319744 0.30223817 -0.61842805 0.31457922 -1.6506351 1.8948565 -2.9881866 1.641859 2.7567992 -0.993736 -0.5377873 1.9168583 0.2290062 1.0510674 0.63261735 0.21464467 2.04941 -3.3759687 1.9198728 0.2693505 0.19817689 -1.9514058 0.5941981 1.6032 -0.045558214 -1.3533494 0.8040363 0.43677577 1.7238356 1.8426638 -1.4027135 1.2697757 0.82638395 2.1151142 -0.13533111 -0.7311249 0.055140816 1.2249715 1.8367916 -0.5843482 1.5074955 1.3348076 1.6151391 0.78694177 0.53202176 0.83518875 0.33294407 0.4806065 -0.4860413 -0.7814238 0.022933058 -2.4009192 1.7183087 1.8378192 2.8576877 -1.937751 -1.3161156 -3.9566076 -2.3444326 -1.0700158 0.09632808 -0.12789911 1.2029567 0.3366957 1.8999896 -0.17539819 0.60852873 0.8916309 -0.82083166 -1.2759303 -2.6306949 2.3385303 2.2470508 -0.24381655 3.8827193 1.9316024 -0.80521756 -3.1819987 1.548604 1.1075807 0.16989921 -0.18264109 2.3604386 4.5084906 1.3874558 -3.873755 -1.1140028 -0.1650843 2.4605682 3.228219 -5.659987 -1.5491229 1.7604498 -2.22819 0.9298226 -0.5715146 -2.5454068 -3.7630005 2.8890753 -0.0755627 0.22346045 -0.21830504 1.8141532 3.4719431 -0.95568156 -1.8178201 1.4267371 -1.5273762 -2.6767793 -1.7947224 0.64124143 3.0548553 3.7055418 -2.1863062 -0.15047982 1.9632558 3.7597384 0.3028887 1.6833687 0.19885822 -2.0303245 3.7274141 4.45581 -2.333409 -0.5174522 2.7064674 -1.7139342 -1.9764364 0.9007764 0.55783993 -0.39040422 -1.9011449 1.4751105 -0.4878983 0.7492275 1.5190412 1.5730139 1.6205382 -0.8710642 2.2781646 2.3653224 1.2309655 -0.8881955 0.5203071 1.3024495 -1.5648613 -1.0776463 1.061474 1.2791864 -2.3574276 -0.083626844 0.30472955 -0.58079106 0.94669056 0.29068956 1.8913409 0.50033545 -0.116974495 -0.3221507 0.9240136 1.2838234 -1.4818285 0.1945464 1.9493271 1.141762 0.76171356 0.84812737 -1.2972575 0.9971062 -3.2820745 -0.7751966 -0.6768025 2.4575195 0.19495857 0.37616026 1.7026079 1.5928217 -1.0124495 -0.31568328 0.12590367 0.72416425 0.9590081 -0.7207544 -1.160078 -2.1158924 0.27457762 2.3885152 0.67650884 -1.1867774 0.53893936 0.9414635 0.114172496 -0.09707308 -2.139172 -0.038501278 1.5365157 2.9728963 0.7766063 1.1685808 -1.7941021 -0.6156819 0.08880572 -1.1183196 -0.109249845 0.88096195 -0.20306337 0.33992296 -0.71486306 -1.457561 -0.09535901 0.3825171 1.3979049 0.014736265 1.8427666 -0.12470895 -0.34648246 -1.0410331 0.9309268 2.1315038 1.6319633 -0.91162485 -2.8002553 0.67025065 -0.7330519 -0.43205187 -4.4275713 1.1803992 -3.0594978 -0.8718637 1.315545 -1.6717885 -0.6850499 -0.9895439 3.1402862 2.0461118 3.869577 0.24239463 3.3078465 -1.7776129 -1.3076766 -4.1592607 0.57175726 3.075802 1.9434153 0.87322205	Diacetone alcohol is a beta-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position. It has been isolated from Achnatherum robustum. It has a role as a plant metabolite.
4797	1.0498616 4.444728 0.37505978 -1.4985625 1.4253299 -4.5982738 0.8703158 2.9877264 -0.065251134 2.290839 3.2270856 -2.405759 0.1760251 0.09570879 0.4182759 -1.1773129 1.4094853 -0.08510493 -5.583744 4.3413625 -3.2306294 -4.4168553 -3.3133776 -2.308351 -2.7151284 1.2111598 1.4078829 2.275447 -1.9764107 -2.6388843 -1.2881563 0.07515977 0.9415349 2.5751727 2.8971848 2.844843 0.64605236 3.4739985 -0.10351594 1.4218259 -2.4466581 1.1434588 -1.4536467 -1.0671271 -3.6936038 1.1859457 1.7373718 -0.574162 -1.2056973 1.2960703 3.312414 0.3869599 1.591083 1.9496653 3.2640362 -0.9519769 -0.024000227 0.26613662 -2.270356 -2.4710257 0.73248065 -1.8517753 3.4736214 3.0166173 -1.419512 1.5555891 0.31825107 0.11082589 1.2160587 0.882012 0.5982353 2.3260562 -4.246931 1.8232588 -0.38991728 0.14924714 -3.5278692 1.2592474 0.25212252 1.813043 -1.2523818 -2.4662848 -1.7937781 0.734024 -0.2236593 -1.0963213 1.8047054 1.4692377 3.2129703 -0.62109256 -1.2733395 0.05979742 1.0523539 1.6848783 -0.7838825 0.87313426 3.593005 -1.4514306 0.86824834 0.27420145 2.8021762 2.061757 -3.0947266 -1.6448944 -1.0933362 -1.7545584 -0.5554602 -0.84657013 1.3293521 3.4775214 -3.3725739 -1.5385847 -1.7098123 0.44986507 2.0413897 -1.0948288 -0.31674966 0.54354036 0.24942839 1.9801447 2.5270772 -0.019050464 -5.244481 -0.061216183 1.3249236 -2.3841715 4.7271543 3.5518951 -0.7076343 3.1285443 2.6009483 1.2412298 -3.1668866 4.143109 4.374211 -0.59933496 2.3008807 -0.7271606 5.7794495 2.1511815 0.21508792 -0.109613016 -0.270553 2.26349 5.05399 -4.829026 -1.2071476 4.8783693 -3.1131356 1.4811037 3.23705 0.2929143 -3.5110323 -0.2619753 -0.8544456 1.5659993 4.3392525 3.4991376 4.3988676 -1.946446 -3.8223877 0.4716167 -4.3486085 -0.92209214 1.5289881 -2.618251 5.9896502 1.3684832 -3.3118322 -0.4925025 1.3912277 3.026625 3.0732293 -0.6642647 -0.5416354 -1.164108 5.537193 2.44258 -0.35238135 -1.3663905 0.5307412 -0.5675977 -2.325551 0.62801564 2.8556151 0.9644979 0.72031915 -0.8262238 -0.38123426 0.027419508 3.2550607 3.2040806 1.7852455 -1.8455939 -1.2533406 1.7008306 2.020445 0.18603498 -1.9617473 -1.360302 -3.5437508 -1.9743849 2.9784324 2.4938912 0.65965116 0.7092256 0.2216911 1.8000276 2.032822 3.64339 0.7262585 0.4269582 -0.21942069 -0.1207459 0.936475 0.8835027 -2.8070002 1.4110167 3.2024083 0.005482316 -1.9031196 0.6402947 -1.3651211 1.8944162 -1.9315736 -1.1106613 -0.7472181 1.3785781 -1.2928373 -0.2839263 -0.018609136 1.8086619 -2.8498917 0.026373088 -1.005712 -0.10692725 1.8845296 -1.1995463 -1.6438886 -0.86679626 0.95280427 0.8357277 0.025327343 -0.8544519 2.8608632 -0.9737971 -0.98462063 -0.99568015 0.6327626 0.60364103 1.8394661 0.8123489 0.21824627 0.010253906 -1.0628899 0.053908855 0.58196354 -3.2824469 -0.12090986 0.084051535 -0.27922946 -2.3311646 -0.22179767 -0.36353952 1.8649259 -0.9606838 2.1289132 0.0932989 1.3097327 -2.135678 -0.008146167 1.727774 2.5251951 -1.6476743 3.8132885 2.3450835 -1.3699139 -3.5695086 0.15050735 0.7335528 0.66542315 -1.5214331 -1.8364317 -0.1937979 1.9579856 -2.5388913 1.9442317 -0.17385489 1.6007819 -1.0084239 3.184061 -2.9068122 1.6957656 -1.3388385 0.14332741 -2.0060527 -1.5212529 1.9538087 3.3361044 2.3040452	Phosphoglycolohydroxamic acid is the hydroxamate of phosphoglycolic acid. It has a role as an EC 5.3.1.1 (triose-phosphate isomerase) inhibitor. It is an amidoalkyl phosphate and a hydroxamic acid. It derives from a glycolic acid.
160481	-1.0191118 4.8944483 -2.6315498 -1.9299316 0.6981555 -8.164913 -5.021093 1.0466194 -1.8068072 1.5950351 6.6388183 -6.5746365 1.15195 10.796728 5.120158 -0.02641538 4.6263204 1.1425508 -9.811834 5.3491716 -2.7050452 -5.3165326 -0.3480213 -5.3777585 0.30041432 0.18215954 -0.26070946 8.814871 -2.0101266 -1.6708088 0.6781477 -1.3246067 4.372859 4.7193155 0.7116698 2.7369528 1.2468978 1.7281358 -1.011526 -3.236328 -1.9069494 3.5400562 1.4198544 -5.6535935 1.6963854 -5.4971433 7.5488834 -4.8617563 1.2380267 5.0586743 5.932788 -0.60367954 3.587995 2.9205308 -1.5800253 2.6120503 -5.891815 -3.764886 -3.4781656 -0.9875053 -2.1616137 -1.0290731 -3.888147 2.5573013 -0.3706872 -2.3477254 1.3555783 2.3715434 -1.1971796 3.3640692 2.4414272 0.6230254 0.42962247 1.2735513 -0.43902957 -4.0177755 -7.3266506 9.517984 7.183275 6.1496477 1.5495633 -4.442783 0.2829947 -0.739265 0.327994 -2.2526553 -1.1340554 -5.0390778 9.394816 -3.8033726 -1.1475154 -5.7886972 -0.9069094 0.7558603 1.0986357 2.0572853 1.4358008 0.8356745 -4.414034 -0.48474196 -0.36404154 -8.074929 -7.522129 -2.225236 5.765493 3.0959582 -1.3225118 -5.7439766 1.7610548 0.3808397 -3.8857553 -3.2654526 -2.8072786 -1.6062826 7.789873 -4.416412 2.1932847 -1.8264111 2.1880655 5.659995 3.5105755 0.10784606 -4.446904 -1.8828381 8.892498 -7.7658997 5.6053967 4.860484 -3.6294656 2.9244688 2.7363634 1.2281424 -7.7045317 0.19510454 9.89349 5.5112276 -0.78366536 -2.0314848 2.05066 7.573434 -2.6658156 -1.0146646 -1.1856133 4.4680057 8.685029 -5.859914 -2.136305 0.57762104 -6.5354295 2.1075363 8.019074 -3.3987174 -12.970271 2.8433957 -2.5163229 1.1622454 5.6849413 -0.053131357 -0.7871971 -8.246654 -3.2488604 0.67633253 -1.7326717 -3.042244 6.3339205 -2.7223313 10.4854765 4.858474 -3.5868056 -6.084153 -1.0676708 1.6149635 5.9140067 -2.0903144 1.3743186 -2.606625 2.9291725 1.139832 -3.5239086 4.4524684 4.135117 -0.7330106 -8.780563 -3.5150113 3.3941689 -1.8440014 -5.155268 1.6270052 -0.27317932 1.166941 3.2305465 -1.86242 1.3990934 -0.015639246 -6.377234 -1.027252 5.090253 -2.4698958 -0.9487949 -0.37157026 2.584069 -8.72753 2.5681334 3.8268306 1.348785 0.6153231 -1.9966189 -1.9986413 5.0319233 2.0381896 -0.91000736 5.3209243 0.6243108 -2.3780391 3.64976 1.8507501 -0.4271826 3.061151 -1.00968 -3.2328455 3.9917958 -9.06608 -5.4043865 -1.2572069 -5.4058723 -2.2613935 5.2820115 -2.4817517 0.8756553 -3.4195173 4.4838066 7.947995 3.7902668 -2.167959 -3.601295 -0.32412246 -3.0689569 0.81154716 0.20315818 -4.0775933 -0.26092106 -6.0848384 -5.602793 -0.1490904 0.6487914 -2.346666 2.623987 -0.2824405 -2.0919857 -0.00068603456 1.6044434 7.2197933 2.7212183 0.9623006 -3.673466 -0.08710031 3.5021968 -5.5021305 -0.19479637 -4.607344 -2.133976 -4.885696 -5.342979 3.0048547 -7.7837577 -0.26172933 -0.5977288 0.64831394 0.60640246 4.35883 3.0388126 -3.184722 0.45540577 8.913655 8.700372 -2.683127 4.3130093 4.798493 1.7773352 -0.28887203 -10.810347 -6.97211 -5.9531503 7.4779825 5.478914 -5.557663 2.2104938 -0.9400981 8.438419 1.1414917 -0.17803445 0.44151717 8.318122 -1.2928823 1.6925062 -5.6677227 3.0844736 -3.301005 1.7144294 5.98009	4'-methoxy-5,7-dihydroxyflavanone is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4' (the 2S stereoisomer). It has a role as a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a member of 4'-methoxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
54454	5.7554483 6.0813293 -3.3983757 -0.27760988 -4.133285 -5.2894545 -6.8585696 3.045416 2.2364604 10.361439 1.7132173 -3.3973153 -1.8153694 11.073787 2.313657 0.025028631 10.0710745 0.048835143 -13.744234 5.399727 -6.001158 -11.948489 -5.9702454 -3.5525165 -7.36707 3.240666 1.839627 13.7480955 -1.4172273 -7.139907 1.9512631 -2.362337 -0.0652464 8.270152 11.181653 -0.11322397 0.10029652 6.545928 -4.921264 -0.77397823 -4.1785407 4.736667 7.1399713 -3.3468692 -2.4802027 -6.2010903 2.9804327 -1.7339858 0.9511193 8.462636 6.9371924 -3.9259744 9.110238 -0.7863003 5.843313 4.152024 -1.7357825 0.42304736 -2.4747417 -0.4659769 7.3219724 -6.6562915 -1.4650521 11.168212 -1.4592252 -3.8529022 3.3785455 6.7632227 3.03961 -3.641413 -2.74087 4.558795 -9.499312 2.1062024 3.9468596 -3.5150945 -7.639 9.16942 4.7789755 5.5557933 -5.0281405 -0.67858315 4.089623 6.7122707 2.586763 -6.4540997 5.769142 -3.9640415 12.209789 -7.444327 0.45368314 1.5047392 1.7072573 1.1573 -3.234202 3.9792671 1.3387287 2.4784687 0.40039706 -3.987693 1.725977 -6.1224475 -7.550717 -0.5784297 6.678759 3.1609535 -3.6804287 -4.940865 -1.7516305 8.641666 -6.5002837 -1.8803209 -2.6302042 -2.7385807 6.7141213 -3.663646 2.045505 2.627719 6.6824017 4.6507764 4.710572 -0.07673789 -4.286828 -2.7489955 6.565692 -13.641669 13.8504 5.376236 -5.1061916 10.527617 8.000295 1.5015236 -10.55742 6.7808366 12.29003 2.7523875 3.8197987 5.505686 6.0084677 9.751909 -4.310172 -2.2260242 -2.4064968 3.771017 8.343411 -6.4045396 -5.0982866 7.608817 -8.707777 3.0442402 2.3740995 -2.6431727 -12.571223 2.796176 -1.5569673 -0.95995325 9.095534 6.468852 8.375598 -5.3976526 -11.293485 1.7267759 -6.723982 -4.46427 -1.6452023 -0.915139 12.803211 9.152816 -10.593485 -2.126497 2.8792639 8.953057 2.264155 2.9120796 -1.5811222 -2.9544702 4.2222476 10.518174 -1.3385807 2.055855 1.9749466 1.7206411 -7.466101 -1.5632389 3.2185543 -4.331581 -4.752329 0.6937485 3.196618 3.167094 3.8842502 6.0361667 0.90398496 0.10122964 3.0010064 3.7444263 3.387667 0.21010913 2.5670307 6.610411 0.6303537 -5.968903 3.5622127 7.7114983 1.5768174 2.3999307 0.68971384 -3.9953077 2.760322 3.3489714 4.1054106 1.2917573 0.3050055 -4.95839 -0.47238785 4.941099 -1.3033292 -2.0003855 0.11647225 -4.8997145 2.6338978 -6.848224 -2.9509304 3.1670225 -8.196913 -7.1637297 -6.161421 0.77446204 1.3558627 0.79361564 6.446764 3.3678732 4.961691 -2.4806287 -0.85849607 2.3539686 8.179383 0.15424143 -3.5097387 -8.232171 -3.2580361 -3.0605438 -3.4772499 0.5988678 0.84414315 -0.8544962 1.0778091 -0.05270249 -3.6949396 -7.1725454 5.79174 6.888062 -1.8639219 4.5474377 1.9085507 3.4685888 6.419602 -7.933853 -2.9376028 0.24831067 -4.590658 0.35244977 -6.2329807 -3.7148452 -5.400513 -1.898221 1.8759437 -4.679661 5.450359 2.1430607 -0.44870657 -2.6354978 -0.4650815 1.3616844 6.8992143 -3.0010076 -1.1717418 -1.8495572 0.23707846 -2.4987745 -9.629672 -3.7216609 -2.4305584 4.425476 4.482873 -7.8882103 -6.415159 -3.0858464 8.45666 4.4566293 -0.07672931 -3.213806 14.735534 -1.9684935 -2.2520132 -13.653475 4.4616427 -1.6365875 -0.2904634 7.5257554	Simvastatin is a member of the class of hexahydronaphthalenes that is lovastatin in which the 2-methylbutyrate ester moiety has been replaced by a 2,2-dimethylbutyrate ester group. It is used as a cholesterol-lowering and anti-cardiovascular disease drug. It has a role as an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor and a prodrug. It is a delta-lactone, a fatty acid ester, a statin (semi-synthetic) and a member of hexahydronaphthalenes. It derives from a lovastatin.
122391350	4.159746 7.4272966 2.2668252 -4.7479706 -2.1763206 -6.832629 -5.4378643 1.6046112 -8.262885 8.334308 12.072333 -6.1951833 3.1421487 1.7881291 2.031462 -5.118233 4.4794865 5.2787304 -12.428798 3.094781 -1.9802792 -3.2236974 -2.115139 -8.968911 -5.850727 7.0903583 2.161767 11.974384 -3.150625 -6.669819 -0.33838895 -6.9216876 -3.1103227 5.327647 14.690408 5.697904 -1.1170105 10.364751 -0.5360652 5.4853706 0.020087555 -8.253798 -1.065025 -1.0798619 -8.193507 2.610344 -0.37857583 2.0537791 -3.0035906 5.9824595 9.20136 3.911711 8.463437 6.321184 4.963334 -5.482215 -1.6603469 0.3672803 -0.5663611 -3.4915807 0.7591453 -9.2116785 -2.0872843 11.611589 2.6564786 0.14631483 2.8310187 0.37188578 5.3173094 -11.171542 3.5855584 -1.7713097 -4.5969615 1.3180901 -0.8094883 2.5149348 -4.4200754 8.712322 2.4540062 1.6305906 -4.1001387 -0.44479448 2.335061 9.403327 2.4424129 -0.11146319 -0.2981505 0.35954675 8.554162 -8.785789 2.2089322 4.83284 7.7544785 -2.7898064 -3.5546577 -1.4157776 0.19602641 1.5917648 2.2529495 2.399121 4.581891 0.5183375 -6.447442 -0.41557133 -6.8744726 6.2878985 0.34891665 -0.49203336 4.6288686 7.5597205 -5.0302753 2.2131495 -10.421992 -4.958041 1.008096 1.469575 -6.7012796 6.186792 7.93651 9.471696 14.805755 0.45663145 1.5331407 0.108182386 9.751873 -20.615826 10.681117 13.132841 -5.5799923 10.865476 10.095156 -7.8520417 -5.3486567 4.203406 9.933081 -2.7827585 5.8483315 0.35724038 12.406627 5.4619827 -2.8238318 -0.38120577 3.4720614 6.205856 10.737529 -13.746901 -3.5662482 11.477597 -8.73822 -1.2775054 0.21725887 -1.2152205 -11.668352 1.1086702 -2.870205 2.2825146 2.2413294 8.686801 15.12385 -3.9963713 -13.204468 5.6451445 -2.523395 -5.995952 9.466769 -0.2571007 4.734804 11.364898 -5.016969 5.5293355 0.86386 7.285227 0.3677117 3.1731107 -0.6664556 1.5881467 11.979395 3.9965727 -5.423638 -4.2846975 -0.01598306 4.077471 -5.1245008 0.09579209 7.0738187 1.2103407 -3.3935468 -2.1071877 4.446107 6.746161 2.3733482 10.418289 0.032218434 -0.002046764 1.2814689 6.641835 5.505795 4.2835445 5.7267346 2.954635 -1.0243808 1.0865797 3.136159 2.5832858 4.668705 -5.92833 0.8383894 -5.1758366 1.4802717 -1.9029269 -3.418753 1.5084915 6.074759 -10.327524 3.294075 -2.647057 0.69900537 -7.1713133 5.4892297 -4.5817685 -3.6207037 8.016596 -6.283719 4.749835 -16.097439 3.139046 -8.834335 -2.2387404 -5.19955 5.2656717 4.8376055 1.0625494 -1.0856735 -4.842355 2.8317316 0.54786277 12.366569 -3.558723 -8.892241 -6.225194 -2.0639794 -2.484563 0.59998596 -3.073206 0.950024 4.4295063 -1.3545697 -0.3375651 -4.549579 10.730512 9.993246 2.2885585 -2.5316317 2.6325452 5.4794784 -3.1601663 9.804126 -4.4865217 -10.376234 -6.290086 3.709822 -5.7080226 -3.0878134 -3.9112887 2.1036873 1.3816437 6.6682873 -4.0270977 9.638593 -2.671673 -6.2828584 -1.5388316 2.0008392 2.4777956 0.016849088 13.578028 0.41743618 0.43090522 7.3852935 -4.799752 -6.6792307 5.590565 -3.0324113 1.0571564 7.675718 6.128715 -0.04278983 -5.2018747 8.592967 7.422159 5.611865 1.2635684 6.8546844 -0.88398147 4.7230663 -3.0362139 2.8166118 0.96959734 1.906053 2.6341422	(7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoate is a docosanoid anion that is the conjugate base of (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoic acid.
5312528	2.670828 4.5117455 1.0497134 -5.988359 0.16764408 -3.878143 -3.4829924 3.892993 -6.9132 4.941722 7.084319 -6.934995 2.984426 -1.1997072 -0.32676944 -3.9662652 1.8494127 5.620937 -9.056844 0.25072178 -2.470722 -2.2906222 0.77836037 -11.074144 -2.9190586 6.258906 1.0041456 9.213738 -5.320603 -5.561823 0.14127147 -4.6067486 -1.2119945 5.45535 8.572852 6.5036044 -2.9585125 11.522835 -1.1585059 6.6526546 -0.41450238 -8.3570175 -0.9077693 -1.8181036 -9.107383 1.6855713 -1.5055274 2.471592 -1.5353376 4.906469 6.5450373 4.462673 6.311306 6.1782093 2.8854892 -6.3502746 -0.017227646 -0.6818321 1.1854415 -3.7624822 -0.5155749 -9.835534 0.025699675 12.045636 4.445359 0.8368799 0.16657767 -1.0518997 4.0606227 -5.2584867 2.049148 -1.9219443 -4.158237 3.6886683 -1.3904028 1.2935462 -1.4380894 6.4715605 2.847756 1.3298303 -5.075625 -0.8575188 1.4811428 8.536125 1.7650723 -0.6261759 0.43918067 1.4917645 10.335944 -6.950906 2.213823 5.3788037 6.999663 -1.7136922 -0.32506803 -1.2882332 0.33328694 0.0017548949 3.7995956 5.460128 4.0925136 2.8729665 -5.1754503 -0.96907806 -7.943078 5.8423176 0.45721328 1.207354 4.156577 7.5990906 -4.261122 4.2347302 -9.1268215 -3.3258946 -0.6495596 0.2544642 -3.3924603 5.5193443 5.607517 9.254156 11.51263 2.4962177 -1.612913 -0.07741055 5.442711 -15.145041 6.824889 10.873511 -1.7123114 7.4315057 10.226503 -7.2421684 -3.8128734 2.7442963 6.8026414 -3.317561 3.973637 1.8135717 12.428574 1.6512969 -5.1504073 1.1518114 1.4635931 4.5886674 9.120827 -14.692671 -5.065215 9.546175 -7.9964423 0.49347603 0.77573556 -1.4844011 -8.285074 2.8092 -3.7013059 2.722733 3.421049 9.007197 13.879325 -1.6872066 -10.512894 3.8515031 -3.5617137 -5.981946 7.7187104 0.7868271 4.074554 9.5800295 -4.092442 6.3407717 2.6819885 7.2359157 -0.64331174 2.3483236 -1.5646185 0.80343556 12.136187 3.7539856 -9.648638 -8.805921 1.1569083 1.4679527 -4.398201 1.0149521 7.53442 4.006184 -3.2785745 -0.58661306 4.500531 7.7890644 2.1981258 11.312602 -1.303464 -1.4097451 0.6482505 3.3621128 3.5720365 5.68278 5.7619443 1.8901834 -4.3960075 0.5937189 2.6697018 2.0583994 1.5945525 -6.656671 1.0446473 -1.7506708 1.492859 -0.548845 -4.0980477 1.4963641 5.92486 -9.64344 3.2067218 -3.3151608 -3.8891358 -4.436706 7.6379995 -3.9396377 -3.798103 7.919537 -5.881915 4.7988944 -16.515316 3.56088 -5.9005456 -0.104602695 -5.598391 6.0644145 2.090089 1.4196258 -3.5927944 -4.5328317 1.1686066 0.69041896 10.202908 -1.040825 -5.6577034 -2.057919 -2.085764 -2.3087888 2.215093 -1.5573684 1.264884 3.2863667 0.9589642 -1.2345608 -4.4843707 9.130945 7.2869387 -0.59056884 -1.8218141 2.1584766 2.5888052 -4.0233145 7.931295 -5.308525 -7.5087056 -5.2448983 2.6715488 -5.4790287 -2.5510657 -3.7749734 3.4426992 1.0617034 3.4364302 -5.9996996 7.480392 -2.8649945 -5.351618 -2.9887698 1.3061852 2.9031584 -1.2512571 11.148914 -3.0708508 -1.3507255 6.5349183 -4.906337 -6.54718 2.4188821 -2.485506 -1.2568274 7.3272166 5.324592 1.5208784 -2.6105032 6.639935 6.6060677 6.849023 1.5585086 5.139664 -0.46889278 3.5356483 -4.288173 4.6999683 0.23194966 3.0582497 3.864703	(8Z,11Z)-icosadienoic acid is an icosadienoic acid in which the two double bonds have Z-geochemistry and are located at positions 8 and 11. It is a conjugate acid of an (8Z,11Z)-icosadienoate(1-).
6503	-0.7835711 1.3331906 2.84711 -1.1183765 -1.8355163 -2.085636 -0.21998134 0.1798568 -0.28389755 4.1331434 1.2440399 -1.475081 -0.6122078 1.091228 0.46005818 -1.1370615 3.3559213 -0.7622985 -5.64968 1.708375 -1.714869 -2.4575746 -1.9625294 -3.2922103 -2.4763794 1.4952801 0.7978384 2.6609714 -1.2962533 -1.2215669 0.18582314 -0.6379718 1.5507766 3.1870656 2.7425013 1.2878371 0.15256727 2.730503 -0.32850513 1.4113771 -2.1812418 -2.3231063 0.44729352 -0.31967047 -1.8693053 1.5298307 0.8453163 1.70911 -1.346725 3.2051551 0.3060497 0.7841917 1.7727882 -0.5617209 1.2642183 3.0424926 0.05320351 1.5805303 -0.25823063 -2.9240062 0.6917512 -2.5407467 2.5524654 1.8150833 0.48872542 -1.4582789 0.8099356 0.13780637 -0.27260906 -0.35950404 0.2579893 2.5025578 -2.8934166 1.0142859 -0.886624 -0.29046965 0.79470766 1.5179715 -0.031407252 -0.52835166 -0.9247699 -0.67504066 0.12386586 0.3277644 2.057597 -0.12894407 2.7256439 2.8079119 2.3636546 0.7687808 0.004722312 -0.91955304 0.39089414 0.0030583963 0.39461187 -0.1496085 0.87073076 1.7456273 -0.534551 1.7915611 3.055055 2.3203678 -1.0070649 -0.14976728 0.17833418 0.21127054 0.2419732 4.99218 2.3386164 3.1564512 -1.6967733 -0.22188288 -1.2783117 -2.4078503 1.630294 -0.8724028 -0.95431334 -0.13951696 -0.28671798 2.2238538 1.2721472 0.6140689 -3.5319767 -0.3697673 -1.1461381 -2.0579724 1.7669804 1.7698175 -0.5656801 3.4654489 0.77405286 -1.1383741 -2.1445334 2.0706425 2.7099648 0.84807545 0.40768895 1.0064931 5.5095 -0.24955122 -4.669323 0.5400373 3.2700958 2.5266507 4.820302 -4.538025 -3.0170965 4.0341296 -3.4603968 2.3186076 1.3535193 -1.416204 -1.3409802 1.4213305 -2.2167861 2.9562397 3.4923465 3.1400204 3.9911048 0.4556542 -1.1059108 -0.5149022 -2.536635 -1.577712 0.547484 0.89722574 5.5186305 2.0002794 -0.5008614 0.5260546 1.2558968 2.1258147 1.3656106 -1.8291347 0.20789517 -1.3405132 4.5371957 2.5187855 -2.914888 -1.5531305 -0.3597656 -2.2453926 -0.8975707 0.7700151 1.1803874 -0.22825028 1.028603 0.38005427 1.2738198 -0.577071 1.9965608 1.9213022 -0.047974095 1.0139794 0.8338077 3.955449 0.7463204 -0.67131287 1.0162158 0.3008016 -0.9242923 -0.9855563 2.4316623 2.447251 -0.42805204 -2.2418795 -1.050941 -0.38941815 0.12700976 0.79996544 1.6461812 2.006695 0.03402666 -0.74590826 0.66306293 1.2146262 -2.6812081 2.8888485 2.9301395 -0.05952862 0.67795795 -1.0962597 -0.69152355 2.3655527 -4.0748053 -2.652868 -1.3772373 2.0004508 1.3305097 0.27511582 0.11231524 1.648718 -0.8871387 0.27846956 -0.67798084 0.2576552 2.228756 0.37435737 -2.386269 -0.8307371 1.0654404 0.20130536 0.32878277 -0.9558209 1.9446626 1.1090703 -0.6888565 -0.92351717 -1.3483083 2.0657032 2.3159485 3.085209 1.2283158 2.7793741 -0.027922586 -1.2397314 0.55471236 -3.645632 -1.125544 0.2576083 -1.5674711 -1.6648599 0.10726896 -0.8220219 1.8997129 -2.0593452 3.6644588 1.0602516 2.5173602 -1.3966365 -0.6869428 1.5329982 -0.7999783 0.015810076 4.2129498 2.23571 -1.3490456 -0.0391863 -0.22397645 0.865786 -0.8847565 -0.7815275 -2.7802005 -1.8463566 3.9489565 -2.3389091 -1.5074468 0.8719453 3.0695808 2.4168537 2.493306 -1.2868274 3.7659032 -1.2024654 -0.06275335 -3.4258933 0.14016771 2.7522821 4.204104 0.3516272	Tris is a primary amino compound that is tert-butylamine in which one hydrogen attached to each methyl group is replaced by a hydroxy group. A compound widely used as a biological buffer substance in the pH range 7--9; pKa = 8.3 at 20 ℃; pKa = 7.82 at 37 ℃. It has a role as a buffer. It is a triol and a primary amino compound. It is a conjugate base of a member of Htris.
24906320	-0.6806501 2.374472 -0.7618428 -2.9242136 -1.1066906 -3.4439743 0.47200063 1.8989663 -1.5151091 0.5365796 1.641398 -3.5850358 0.6383476 -0.7745949 -0.33807752 -1.7867167 0.3411077 -0.7554873 -4.1233487 2.313799 -3.0324428 -2.9569087 -1.2272047 -4.216523 -1.4076852 1.1283882 1.9255353 2.658154 -1.9587892 -3.5317748 -0.56576675 -1.742383 0.748705 4.3747587 1.5290766 3.4338262 -0.06104682 3.275576 -0.0377016 4.0734854 -2.1730504 0.22719033 -0.5824274 -1.3068899 -4.3443637 -0.025600567 0.8206583 0.63586915 -0.9526046 3.2368343 2.2896285 1.2656486 0.5318718 2.6952114 2.1576078 0.040612433 1.3462253 0.9095286 0.10399523 -1.4422841 0.20882641 -2.6142678 2.8421097 3.4983146 -2.4589818 0.96764416 2.5060716 1.1690919 1.1059315 0.1409651 1.3144057 2.8783054 -3.0691288 -0.058379263 -1.4003745 -1.3494459 -2.4455595 0.6567545 0.6411104 2.6965156 -2.7095854 -2.3246334 -1.3727555 2.571797 1.297524 -2.582649 -1.901741 2.131909 3.0034862 -0.4387809 -1.0663766 0.43840504 0.19577765 2.928102 0.13844824 1.3543305 0.38260663 -0.6235942 -1.4552176 0.5386363 0.8300124 -0.24959104 -2.5184076 -1.6379087 -1.2579101 -0.45595264 -2.4762652 -0.16602486 -0.57844067 2.157907 -1.7551557 -1.8824933 -2.9673889 -0.26864552 -0.093264535 -1.1287141 1.1543076 2.6290736 -0.36301386 3.3271623 1.0246912 0.6606978 -1.8821638 -0.9207964 0.46425113 -2.4244962 3.9644995 3.303393 -1.4753869 0.97260547 3.4396513 0.04531488 -3.1271553 1.9570575 2.7450504 -0.34556192 -1.1342498 0.35159728 7.1072636 0.5927234 -1.1981409 -0.6811805 -0.08799024 2.8042564 3.9799712 -5.9315195 -2.0835636 2.5418506 -2.3829808 1.0833383 0.6577324 -1.0702974 -3.480902 1.8426393 0.08006479 0.20418705 3.9304228 2.353208 3.6632214 -1.603051 -4.6027646 0.10133599 -1.4338623 -2.7090302 0.9282141 -2.833574 4.843609 2.573333 -2.4396384 0.35708869 -0.3148326 1.9413774 1.4738425 0.7913876 -0.77831274 -1.0196613 5.416394 3.9722903 -4.442914 -4.3201647 2.7177906 -2.0089107 -3.1387434 2.0396993 3.3276653 2.1873164 -1.5957313 0.5295916 1.0587864 2.4333878 3.4813066 3.214888 1.0060285 -1.5494342 -1.0695214 0.06014593 2.2955937 1.6127887 1.2042917 -1.2057968 -2.9931226 -0.4290311 1.2116765 3.5493505 -1.5492042 -1.1642619 1.9382254 0.8804559 1.6503298 1.7686357 0.43299526 0.4062266 0.14836252 -1.5885646 2.6529605 0.2120989 -3.3200614 -0.9952314 3.038101 0.1981009 -0.37401783 2.1736999 -3.2081935 2.9365327 -4.4403396 0.2479161 -1.4219488 3.215812 -2.1552806 1.6799644 0.30708635 1.4917276 -3.511181 -1.704011 1.1246083 0.7366468 2.401504 0.34904194 -1.5811995 -0.057332262 0.4372491 1.1607875 -0.31182924 0.039444715 1.1635703 -2.2797956 -0.0831188 -0.9661344 -2.4172523 0.29483727 4.1964045 1.1352434 -0.8489764 1.1096885 -1.586052 -0.90972936 3.174787 -1.3373326 0.23720792 -0.50995326 0.96263313 -2.9538138 -0.78143865 -0.31735647 -0.117624395 1.1618404 2.534644 -0.24917684 2.2631886 -2.1948922 -0.87646496 0.0023661032 2.3248405 2.2778432 2.887279 0.39982787 -1.0263269 -0.6187 -1.3499553 -0.87958795 -3.2066567 0.5888255 0.9493762 0.49945205 3.2274177 -0.5307358 0.25206915 0.30923837 2.6747735 -0.4708057 5.0142145 -1.8483623 2.8893409 -2.198615 -1.4056889 -3.7121809 -0.47825775 -0.3036507 3.2423177 1.9084358	(R)-beta-alanopine is the N-(2-carboxyethyl) derivative of L-alanine. It is a conjugate acid of a (R)-beta-alanopine(1-). It is an enantiomer of a (S)-beta-alanopine.
86583362	8.597652 15.340669 5.2462435 -13.382517 4.4620957 -12.691517 -9.739936 8.373173 -15.342194 12.08856 23.88789 -15.496798 7.539404 1.6031735 0.69125324 -9.856605 3.038692 13.759462 -26.683681 2.559592 -6.9536996 -7.326584 0.63608444 -22.230417 -11.942988 14.474742 0.55479455 24.491714 -13.045665 -15.317345 0.43190357 -12.8805 -7.320985 10.377647 24.196096 15.607075 -5.4662 29.613539 -1.925516 13.403507 -2.3329945 -19.417171 -5.7314296 -7.651925 -23.131151 4.2349195 0.5898758 4.129219 -3.7895243 8.8710785 20.849478 8.336292 16.85341 10.337843 12.078964 -16.711481 0.06749791 -1.5754064 -2.2938943 -10.238356 -0.91262716 -23.594772 2.1305358 28.022127 9.423429 4.0946584 2.7685225 -3.909143 12.750014 -14.107876 3.3630066 -2.283016 -12.225531 10.61485 -2.6961973 6.7461267 -9.986047 16.71421 7.101923 7.7008615 -11.733119 -0.6661718 2.376225 18.680529 3.7805545 -0.949177 6.1420693 5.9589777 27.592285 -15.974363 2.9742715 10.331543 17.694344 -5.7910824 -5.1234746 -0.68636394 6.6609545 -0.25986582 11.346397 13.572551 12.424028 8.027969 -10.245377 -1.8216615 -23.449268 10.657732 2.525352 -2.8315628 11.012821 22.692383 -13.069467 5.521829 -24.400274 -6.8073797 4.283591 8.33758 -11.625399 11.935946 14.727364 19.008 31.389025 2.905645 -6.560671 0.7488377 15.59781 -44.9941 23.46657 31.274075 -2.4103768 23.314268 24.414639 -17.512062 -11.231594 9.4880705 18.818249 -4.612145 10.748639 4.023209 29.942383 6.5763774 -11.660337 2.0635931 2.859673 9.592304 25.985144 -34.882656 -6.947361 27.172907 -20.001057 0.60560155 5.315605 -0.7704215 -22.947847 4.4046254 -9.973632 8.980666 6.7322674 24.37334 35.945827 -5.611704 -23.653263 11.70413 -11.184516 -15.163418 21.737677 0.39574346 10.094762 24.307194 -11.352558 16.644865 10.737253 21.86755 -1.598252 6.383766 -3.1317623 1.0327293 34.28205 9.033594 -20.58338 -21.37525 2.078355 6.174284 -11.405747 -3.232926 16.907545 7.937078 -8.583904 1.1537426 9.748843 16.779528 7.6286263 30.498022 -1.0833489 -3.834322 2.264221 5.740259 8.192267 13.473878 10.352506 5.7717385 -11.544611 -0.45243567 6.960337 4.119302 9.588671 -11.004961 1.9295301 -5.1119533 4.849547 1.335269 -11.605484 0.20046908 12.20482 -20.351952 0.91503894 -2.8945003 -5.1235104 -6.520812 21.485155 -7.996764 -9.053989 18.190317 -14.307432 8.385359 -39.031036 5.342616 -16.144545 -2.370157 -10.317027 12.983309 9.824514 7.6418247 -7.989998 -14.578891 6.6651964 1.8903186 27.388807 -4.148199 -16.261524 -5.867415 -3.1339166 -2.9073808 7.379619 -7.939861 5.2941413 8.402153 0.03778097 -1.0700269 -6.9441934 22.483376 14.405668 3.4572282 -0.48250145 2.073281 6.8374586 -7.9317465 16.60991 -13.266425 -17.122896 -12.008114 9.817392 -12.074749 -4.1609693 -12.376195 15.272552 1.2055976 7.300402 -12.323276 18.185501 -7.4411902 -12.613544 -4.976302 5.3220334 4.6240106 2.8728302 29.39802 -5.490369 -7.2418427 17.565523 -10.189122 -10.101526 2.8810303 -11.089135 0.14499074 18.474602 13.50354 6.745446 -9.968791 13.404426 12.368664 17.205809 6.81454 13.934064 -4.068746 13.367972 -11.287545 4.268834 4.6282487 6.1674614 9.857537	1-octadecanoyl-2-(6Z,9Z,12Z,15Z,18Z-docosapentaenoyl)-sn-glycero-3- phosphocholine is a phosphatidylcholine 40:5 in which the acyl groups at C-1 and C-2 are octadecanoyl and (6Z,9Z,12Z,15Z,18Z)-docosapentaenoyl respectively. It is a phosphatidylcholine 40:5 and a phosphatidylcholine (18:0/22:5). It derives from an octadecanoic acid.
443233	-1.3855528 1.8480592 -1.1464279 -0.503502 -0.73097247 -5.9456606 0.021564513 1.844428 -0.23725884 1.5457554 2.6192493 -3.6856658 -1.2656242 0.39448798 1.1333966 -1.9257493 -0.55081964 -0.863691 -6.011077 3.2019782 -4.3940496 -3.701522 -0.83492965 -2.822069 -1.1734302 0.14472741 1.0439048 1.3884676 -3.2128038 -1.7687942 -1.3197597 -1.1651791 -0.11501251 3.9234283 1.231816 3.2498085 -1.3052592 3.035916 -1.0148853 1.8551803 -1.5423934 0.019296113 1.013029 1.3901985 -3.4650955 1.0984313 1.5431589 0.037248068 -1.9875983 3.8716676 1.4744097 2.6192305 2.0544653 2.1424007 0.67824876 2.2887676 -1.3019923 1.8876438 -0.49896565 -2.0015469 0.9386536 -2.0030384 1.6409338 1.5084987 -3.2407465 1.0967325 2.0102742 0.6840734 0.4602298 0.62199736 2.299976 0.87750447 -1.1059709 -0.04585519 -1.5104158 -2.4241116 -2.5482788 2.3769996 2.0586214 3.5215664 -0.6515184 -2.2792194 -0.6504615 1.7982988 0.92188203 -2.3760614 -2.0607631 2.5322704 3.318029 0.50093544 0.23557374 -1.0649039 -1.6444712 2.054528 0.2507005 1.4936879 2.3851373 -1.6417794 -2.2200809 1.297382 -0.8770412 0.80233645 -3.4517813 -0.80709505 0.2747028 -0.7451346 -3.3839126 0.8947708 0.43570146 0.58513206 -4.6668186 -0.9083575 -0.16367844 -0.8350167 0.5334703 -0.3325248 0.32248753 2.226413 -0.4316972 4.6478453 2.2398045 1.0752712 -3.6312106 -3.121656 1.471673 -1.0302278 3.9623628 1.8860341 -1.2809584 0.7994494 2.891159 0.3522823 -1.5398672 2.3201554 2.587459 -0.6000512 1.6087763 -1.1522697 4.515799 0.5388138 -2.7144 -0.047118425 0.31568527 1.4361686 6.0407248 -3.0732274 -2.677059 2.618488 -0.5333871 0.26220867 2.1058965 -2.329649 -0.7017308 -0.6030509 0.4144806 1.3523666 3.7125185 0.92384917 2.8194962 0.14191368 -2.333606 0.5530173 -2.2091732 0.15467332 0.68513906 -1.4816855 4.629323 0.42859355 -2.3892748 -0.2347618 1.3875957 2.90851 2.2315576 -0.2609561 -0.8982153 0.89294696 5.977639 4.57926 -2.4475079 -3.3122802 0.34892714 1.2849638 -3.828127 1.4392196 2.065092 2.2949982 -0.31845644 0.006279886 2.3232388 1.392089 3.2441702 4.07994 2.6022103 -0.0027170926 -0.22239035 -0.020115197 2.9491785 1.5585243 -0.50241005 -1.4598359 -2.600464 -2.361247 2.8428469 2.6011093 0.6341396 0.67360574 0.026752666 0.88248366 2.0355752 2.9399612 0.28071773 0.20278536 -0.6285633 0.28546515 1.9083463 0.44337505 -2.0448313 -1.730439 0.7211218 -1.5589957 -2.3109336 1.366366 -2.4498324 2.488007 -2.7559247 -2.0539417 -1.6820185 3.3774474 -0.7829595 2.262846 0.37539822 3.3119597 -1.0601854 0.74628943 0.39750826 -0.4198958 2.0756497 0.19905081 -3.4398084 -1.6040474 -0.33998343 -0.2972514 -0.34716842 0.21777312 0.79321617 -0.19124557 1.2597609 -1.6993084 -2.2079854 0.0794274 2.0946512 2.2135985 -0.19633153 1.8936018 -1.9835601 -1.0820961 1.823486 -2.220379 -0.16071567 0.43537506 1.1017154 -2.574348 0.8090721 0.16359976 -0.055395372 -1.5169406 2.4125988 0.5520573 1.9380634 -0.47046137 0.48360872 -0.46971306 -0.65971553 2.8622935 4.2712264 1.8411802 -0.8122175 -2.0759335 1.5633805 -1.4777801 -2.648376 -0.46172124 0.07191491 1.9456677 5.763012 -2.6596432 1.4991742 0.4296384 4.275571 1.6858681 4.7895985 -3.2578413 3.9194 -2.5619912 -1.2858269 -2.7197487 -0.96283334 -0.29466745 4.497048 1.3123864	(S)-3-sulfolactic acid is a 3-sulfolactic acid. It is a conjugate acid of a (S)-3-sulfonatolactate(2-). It is an enantiomer of a (R)-3-sulfolactic acid.
6387173	6.963955 11.525625 1.314052 -13.523651 8.23229 -11.439927 -14.070316 14.41749 -16.951105 9.2490015 17.712185 -21.892769 2.8284636 5.308668 3.042576 -12.0482025 -0.5144472 13.181823 -22.028515 0.8880757 -11.796565 -6.1974063 -1.2954137 -26.953493 -2.7099752 14.442199 -1.0562816 20.354675 -11.867671 -14.257112 1.1025866 -9.69703 1.0940262 9.71548 12.01508 12.969171 -5.738131 25.787867 -4.4356785 10.120465 -5.948746 -16.971897 3.5259216 -5.6583548 -16.748953 -0.05375332 2.208299 0.6826799 -0.09905546 7.92135 16.315247 6.795558 12.222399 11.245791 1.5446395 -14.885837 -3.3419468 -8.007408 -0.5015844 -5.42785 -3.0938327 -18.302446 -1.8607069 21.714653 13.144164 3.4794478 -5.9112387 -3.9330392 1.733562 -4.1895056 1.8127668 -9.375082 -6.507765 10.454066 -4.16262 -1.4758905 -3.8355124 19.374657 8.292431 8.633836 -6.6903963 -4.44778 3.685159 14.991257 0.20427266 -0.20599738 5.685401 -0.26043588 28.116192 -12.718674 5.374401 6.6810575 11.395517 -5.221202 1.894649 -0.6934798 -0.32476184 -0.093309425 3.6165175 17.000664 5.706446 3.9580982 -12.0727005 1.2733494 -14.805709 15.534634 7.0199 0.68024355 10.59243 16.302765 -9.964274 11.327083 -18.45111 -8.410463 8.319202 -4.151595 -1.5186508 7.6627655 11.576686 25.931902 24.063677 5.3917594 -14.560225 -0.01608935 14.229209 -34.716946 15.684308 21.40791 3.8017633 13.126318 23.970098 -15.556507 -12.271927 8.557915 18.020594 -0.9747481 7.7148104 -0.8050374 20.419367 4.214043 -14.084315 5.517593 5.722114 10.896254 28.007704 -28.137188 -12.761139 21.841042 -18.22391 0.60426754 14.364024 -7.2946925 -19.83071 7.1629505 -12.966843 4.0154533 8.018356 16.90035 26.089315 -6.0488143 -13.33149 5.3337746 -13.48809 -16.061855 21.399467 3.782993 17.417517 21.607143 -6.9601755 10.08199 7.7152967 16.181267 1.8115553 1.6938419 -1.7130536 -0.9149684 26.169765 4.9616666 -28.28164 -19.822363 8.534984 3.1731641 -14.16883 -4.4378223 14.339233 9.100282 -11.862093 3.8086355 6.2269373 14.442247 12.024574 19.663185 -7.607167 -1.0429007 -4.465092 0.8937014 3.1193275 10.454911 10.364267 4.236988 -7.008801 -11.6461115 4.886336 6.3923492 4.3879952 -14.131601 1.9544744 -7.036507 5.538895 -0.3007661 -10.175699 5.855823 14.637451 -15.5384865 4.8649745 -2.6237707 -11.374919 -1.5452628 10.035781 -10.307867 -2.3590567 2.101737 -15.3317585 0.9533296 -35.61734 4.0077734 -3.9948301 -6.696834 -5.83596 11.321603 3.2732284 11.028809 -2.6730208 -7.750583 -2.0333197 -2.5830586 14.875681 2.2452722 -8.456733 -1.0241771 -3.2298155 -16.537392 -1.2708132 -3.6524358 4.2529945 8.956237 11.14721 -4.296083 -12.601994 16.515568 11.395518 6.938984 4.764394 2.1262603 -0.8484928 -6.839768 13.140591 -14.188949 -16.853003 -19.40134 3.9984145 -13.123305 -7.536182 -4.763998 3.5418587 -0.27000034 -0.02773124 -11.450375 14.371823 1.8174281 -7.4837837 -12.406185 3.325701 13.69647 5.7042108 17.01752 -4.5810266 1.5217075 13.530081 -10.104459 -17.268826 -7.2926207 -10.493405 2.249763 17.661024 7.0770636 7.227847 -1.6196854 15.573084 13.37421 13.950304 8.81458 14.001953 -1.0801102 11.84667 -13.816058 11.688863 1.1149858 9.295438 11.553963	DiOC18(3)(1+) is the cationic form of a C3 cyanine dye having 3-octadecyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a Cy3 dye, a member of 1,3-benzoxazoles and a benzoxazolium ion.
5372405	0.8173355 3.5192056 0.43232104 -3.2417068 -1.5912348 -2.9669845 -0.98217845 0.05633676 -1.3807524 2.2354386 8.285281 -5.8055944 3.5484557 2.5375116 1.307517 -2.2683952 1.0695816 -2.1675255 -7.441563 4.9923096 -2.8187377 -2.1923273 -1.5100172 -4.5867357 -4.817768 -1.0035725 0.85412407 7.290963 -2.1564872 -4.799986 0.7878797 -1.3557556 -2.2767353 4.5230474 6.0209618 2.5442338 -1.2889676 3.5028973 2.3888974 0.54067785 -0.39041886 2.6894789 -3.7106988 -3.58253 -3.0966563 -1.7170446 2.0328884 -1.7386205 0.043310508 2.4298494 6.816587 -2.016354 0.5829479 2.878583 3.7797213 -1.4673688 0.94751513 -0.89451087 -2.4257894 -2.4056907 -0.8241285 -3.1151607 2.082731 7.569911 -1.939744 2.2771804 1.8102144 0.82714796 1.9412868 -0.37420565 -0.6332028 2.647407 -8.041715 1.6237029 -2.1860926 0.23042324 -7.4152684 2.9639788 1.9810183 4.1518197 -3.1942132 -0.6528102 -2.458631 3.837287 0.98542535 -2.825725 -0.5459924 -0.08424185 7.1472282 -2.1345644 -1.6953351 0.05420269 2.2931526 3.42121 -1.567842 1.0507281 4.802716 -1.576557 1.8826135 -0.16459753 3.3591013 -0.43723097 -2.3780284 -0.29665506 -2.5390544 0.14257762 0.54392123 -4.584349 -1.3230106 7.034368 -3.4033577 -2.5425498 -6.371832 -0.3087948 0.10269159 1.2151332 -0.7018594 3.1646183 0.9228343 2.0561128 3.1069076 -0.7019194 -0.70297766 -0.60465777 2.8889108 -8.006644 9.133939 4.0566087 -0.3584732 5.284724 4.8982286 -1.5938205 -6.671645 6.178383 2.945285 -0.31190678 0.18129309 1.6309824 7.3723655 3.8851805 -1.7708787 0.32736105 -3.017884 0.56224686 5.1582975 -7.670668 -1.2221671 4.4543943 -2.4500642 0.45837343 -0.4576731 0.22361748 -6.0563474 2.5028958 1.2304447 0.18035387 1.1495141 4.154056 6.1058254 -4.5275984 -6.190037 -0.30622756 -3.3759623 -2.2041152 2.3383577 -2.0906253 7.29242 6.832846 -6.039901 1.1059858 2.4073431 5.388775 0.8955209 3.5274737 -1.150367 -2.153674 6.6670156 4.370112 -2.684426 -3.2871516 0.60523945 0.96982044 -2.39346 0.22235273 2.044124 0.6444107 -4.068498 1.4763833 0.44821712 0.51409495 2.7488976 4.6189013 2.1998856 -2.9403968 1.9431311 -1.171967 3.7953105 -0.28907177 1.7158631 1.5047172 -1.7352017 0.53202844 2.1703277 4.5321684 0.42958465 -0.7357545 1.9177718 0.16843475 2.4593968 2.838713 -2.3773203 -1.390826 1.0460001 -0.62974685 0.19303685 3.3464327 -1.8484336 2.4730408 3.8039029 1.5052667 -0.24486154 0.613901 -3.3614478 1.8753235 -5.6790648 1.9683926 -0.20907599 1.0872155 -0.8044662 0.8664547 4.4508142 5.6500397 -3.2908971 -3.8516269 1.7244123 1.4519315 1.2250044 -1.8295431 -3.007137 -1.0036407 1.2016743 2.1108572 2.7432077 -1.894515 -0.35563794 -0.5802072 0.51880485 -1.7702727 -2.2206197 0.23833261 0.8838667 0.20901804 3.0027251 -0.7617692 0.12716633 0.95193064 0.78588295 -1.9903829 0.081852496 0.34944677 0.19694178 -2.0338378 -3.5010424 -0.9195481 2.5047493 2.0288873 1.3124986 2.3164368 2.474831 -1.168309 0.09143183 -2.680754 3.9631066 1.2360495 4.021574 -1.0803709 1.6469764 -0.3930755 2.8688843 -0.6051003 -2.971226 -0.7792374 -5.041247 2.751028 3.3568935 1.2169422 2.2976875 -2.1027377 -0.10290277 -0.835872 4.350053 0.12608771 2.9411912 -4.3488207 1.4534925 -5.566798 -2.3415906 1.664678 0.5889861 1.7230301	Propetamphos is a phosphoramidate ester, an organophosphate insecticide and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an isopropyl 3-hydroxybut-2-enoate.
6991971	0.17987207 1.3085418 0.8668764 -2.632639 -0.47606233 -5.229137 -0.97971594 1.6670287 -1.5914408 1.8979431 2.7182457 -3.7613146 -0.49082205 -2.8328657 -2.129088 -2.454804 -2.2063985 -0.45094782 -2.902979 0.60126764 -3.9547293 -3.1736465 -2.341327 -2.876051 -0.1846969 1.6426136 1.484098 1.2971966 -0.5468919 -3.0577102 -0.62097067 -3.799211 -0.5014734 2.4272516 1.9637268 0.47882682 -1.5453868 1.783984 1.5838554 4.228631 -2.4254441 -1.9494364 -0.54863435 -0.08259652 -3.2439067 0.9498373 -0.26254848 1.2294817 -2.015181 2.438686 3.381882 0.48407504 1.3508549 1.6243892 1.1880088 -0.2830918 1.8033309 -1.0381649 -1.6211491 -0.5994635 0.9295621 -0.76271427 1.2602556 0.36028826 -2.607281 2.0021217 2.1786675 0.5808437 0.4911151 0.24572168 1.0882672 2.0877006 -2.9196844 -1.139502 -2.317372 -0.49430168 -1.7390946 -0.6912125 -0.22553879 3.643525 -2.2153268 -2.9325814 -2.2686312 1.9718423 2.2431507 -2.0419178 0.5941006 2.7408276 -0.72357243 2.309964 -1.1033648 1.3895183 -1.5944945 1.189816 -2.855412 1.0058821 0.3176594 -0.7697748 -1.9394335 -0.6124828 1.5592998 0.13649613 -1.9612219 -1.7202635 -0.7707819 -1.6265082 0.3566402 -1.104605 -0.593032 1.1788038 -1.0750917 -1.5124478 -1.7928116 1.0286605 2.8592377 -0.6691417 2.3660965 0.34481168 2.0657654 1.1772573 2.1391797 -1.0846766 -2.4230196 -0.98007387 -0.37852204 -1.9787931 3.545222 4.062405 0.5960096 -0.5009975 3.6380968 -0.011620335 -2.4577692 1.9877648 1.2348605 -0.035508968 0.22644548 -0.34020945 4.986875 -0.37567338 -0.40610152 -1.5250628 0.93518305 3.265173 3.819423 -2.1295662 0.45288554 2.711978 -1.2271098 0.44219917 0.2235291 1.6023977 -2.977159 -1.3973722 1.0436171 0.12568122 3.5597453 1.4417218 1.9750197 -0.28417587 -3.487971 0.8075755 0.140526 -3.1672864 0.7575501 -4.2949347 3.5891852 1.1868039 -2.9654765 1.5552096 -0.9587656 2.2799406 1.1632518 -0.48493117 1.1696341 -1.4253385 3.426368 2.169975 -1.1278223 -4.9725957 3.0189269 0.092672646 -2.2396564 0.12388075 1.0504 -0.61928 -2.6550395 0.552311 2.3738923 2.5902183 4.499769 4.6192718 0.23388697 -1.0754888 -4.131975 1.3052509 1.0588783 1.4845793 1.3406924 -0.16115996 -3.695493 -0.641033 0.3608727 2.0317225 -0.57525957 -0.5302164 2.146543 1.14172 1.7458105 2.5512238 -0.18845706 -0.17812613 -0.35006297 -0.14076585 1.6797189 0.23208739 -2.5489972 -1.0415996 1.3119564 0.7345998 0.84450686 1.881723 -1.7110457 1.0929167 -4.1895833 0.08864543 -1.1753687 -1.0701077 -3.4293487 2.5836902 -0.73826104 2.1904147 -3.0215654 -0.992487 2.3433096 0.77382684 3.1120489 -1.0447915 0.5463806 0.41579866 2.3674073 1.3430828 -1.1487929 -0.73935187 0.6215642 -2.4893427 -0.6783091 2.0566041 -2.2577112 1.206783 3.2634203 0.9203301 -1.3669851 2.4472718 -0.6858272 1.6853989 2.237761 -3.73464 1.9870263 -1.1117455 1.0364927 -2.4814177 1.381579 -0.54489017 1.2892954 1.523222 1.4592519 1.4647763 4.0264454 -0.72332644 -2.0568857 1.1170938 2.2871082 2.5733926 2.607077 -0.5901301 0.8360414 -0.52338505 -1.9633564 -1.7137493 -1.2678318 -0.7827805 -1.7665586 -1.1947736 2.463572 -0.48107737 0.23875898 0.4733199 1.0588394 -1.7277625 5.3095913 0.30188006 1.0849322 -2.1418624 -0.40941095 -3.1399863 -0.08473153 0.3185062 2.703999 1.9953814	D-asparagine zwitterion is a D-alpha-amino acid zwitterion that is D-asparagine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-asparagine.
441335	3.0208585 7.291717 -2.9943616 -1.5590413 -4.7599573 -7.7776613 -6.4126196 -1.889553 3.2392855 9.417548 9.232941 -5.4248037 -2.8848624 9.294147 4.153815 1.2285874 12.427818 -2.5559883 -14.407203 6.502125 -6.561838 -15.046364 -7.818297 2.4204922 -6.740929 2.3584776 -1.7192283 12.785823 1.5613192 -8.802211 -2.0272145 -1.7637272 0.2640837 7.9707174 8.092617 2.4370508 -1.6002786 7.8884616 -4.5161357 0.15017453 -6.4870634 2.90345 11.399449 -7.156248 -0.79771185 -2.9870722 1.8386598 -4.332306 -4.27509 4.245654 7.3547883 -4.9979644 8.640899 -0.42077282 4.835435 10.737089 -2.9170878 4.7734103 -4.015012 -1.0114009 9.628625 -5.0290823 -3.1559093 10.3251095 -4.223006 -2.9250293 5.1777644 7.3859453 0.4617911 -1.6279233 -5.181439 3.4442577 -8.764204 0.96381515 4.8043656 -4.916332 0.04489305 6.820762 5.8231163 6.637481 -1.3965355 -2.5189822 -1.1695297 7.902828 1.7786161 -8.907259 5.960913 -1.4068872 12.19472 -2.840668 4.4723325 -0.8027018 -2.7566504 1.6401759 -4.6694603 8.294791 0.21288252 2.4577692 -5.8436933 -3.557427 2.4524074 -9.083341 -9.424945 -1.4517617 7.43677 3.5459502 -5.1199737 -8.268901 -5.944033 10.454686 -10.626825 0.39337075 4.5885863 -1.2414942 8.07725 -3.178681 -0.1625286 -1.3967507 2.930347 5.3998284 3.388526 0.0011714622 -6.370146 -2.2946568 8.663953 -10.847105 9.449402 5.1896057 -4.1010537 10.240676 4.2124696 1.762291 -10.711168 4.8604097 10.951235 5.473452 5.4670453 2.6823995 8.848036 6.6537175 -4.0414987 0.028733648 -0.8904842 2.4987164 2.1932116 -7.5884004 -7.8943057 4.0941553 -4.3714733 -1.6281047 -1.764689 -3.650265 -7.158576 0.89274406 2.8544178 -0.67747253 8.663385 3.188128 3.0354207 -2.7149353 -3.7967107 1.4709686 -7.4547296 -3.6351366 -8.834921 -2.8747718 13.15253 2.7476726 -12.579163 -3.5558183 0.522946 5.179941 3.1641712 0.19838116 0.073272645 -6.3982897 2.8740273 6.0452414 -2.6145632 2.789914 -2.0102172 6.032669 -10.370824 -1.8836155 5.1234617 1.1082491 -10.532755 6.4872637 2.2337277 2.1299427 9.547655 5.7347326 3.9708529 -5.4762435 3.325199 0.07794958 11.010898 -0.43523484 0.2249308 2.4898694 1.3347933 -2.8293192 4.303739 6.986475 4.963328 4.695814 4.2919254 -0.68257624 3.7960806 6.319482 -1.9599625 3.4816647 -2.5527012 -7.768775 5.396772 0.07435796 -3.2163002 -1.3187875 -1.3526995 1.8281592 4.768624 -8.124395 -3.0676763 0.35672766 -1.4326111 -7.040268 0.0024947524 -0.6181939 3.2979136 2.6440144 3.4498696 4.079416 4.1694093 -3.711247 0.45243552 4.5731273 3.544237 -0.87093794 -3.945746 -8.815114 -4.28762 1.0865189 -5.9214363 5.440805 -7.120889 -6.380329 1.2217219 4.900333 -4.406475 -7.537757 2.8230915 1.5297809 -3.8331702 2.6053207 -0.8004139 4.7179384 4.944506 0.54744005 3.699356 1.5925122 -5.769215 1.0441799 -3.4709668 2.1129918 -4.368852 -6.7070756 1.5690522 -3.53799 2.8659608 -4.1636143 0.96592313 -0.6646561 -3.912133 7.5239997 10.773474 -3.0414834 -1.9682679 1.9714636 -2.9188855 -5.257065 -10.117331 -4.9069366 -0.18697704 4.6004524 1.1160036 -5.0027633 -10.047995 1.0131923 7.082537 3.428622 2.4094167 -1.9129555 12.69042 0.21400681 -2.7163398 -8.476669 5.8950715 0.1651865 2.553917 5.504182	Mometasone is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, a dermatologic drug, a vasoconstrictor agent and an anti-allergic agent. It derives from a Delta(1)-progesterone.
121225501	1.643161 8.028353 -0.13491052 -6.5538445 -3.3915098 -15.973207 -5.8255353 1.4082267 -0.44746393 5.7726865 15.449988 -10.943634 4.198674 11.329557 8.77378 0.29298392 9.079629 -0.960981 -19.859247 12.249138 -4.5109553 -12.426833 -1.982581 -10.353358 -4.7628217 -1.0603274 5.3105507 16.300695 -3.2597046 -6.747678 0.65165186 -4.062456 3.1451292 8.314282 10.101157 4.642111 2.553861 6.8848515 2.6247718 0.4367124 -6.179111 7.02593 3.083794 -7.396892 0.4846637 -2.5652778 6.6127243 -3.2832348 -2.2101595 9.215193 12.397532 -1.6708609 1.7225463 3.7693453 2.1329246 2.759305 -8.145632 3.4608326 -1.7907358 -1.4684503 -0.4809634 -2.7128315 -2.9307187 9.429839 -5.4014826 0.33106765 3.4096906 1.107749 2.2266777 -2.2353494 4.9006085 1.3913263 -7.8938236 2.2747264 -3.649593 -5.8399944 -15.571282 15.754949 10.000064 13.125008 -3.2462122 -8.327284 -1.417383 3.5414217 2.8319378 -5.5534444 -4.7420907 -4.6485734 13.448728 -4.5810275 -0.47729295 -7.0197625 1.2408491 3.8275468 0.8353607 0.57411003 6.861212 -2.733261 -10.396414 -2.8368387 5.460809 -8.051038 -11.595237 -3.8456433 5.294501 5.1873217 -3.0090945 -9.935146 2.3895428 2.7371151 -5.8539762 -1.8659214 -4.6809382 -3.212508 12.854888 -5.4167786 0.6353386 5.679857 5.166049 9.076387 6.3886833 -1.7900395 -5.939226 -4.856956 11.113619 -15.074469 10.192322 10.907469 -8.705959 5.526578 2.3802333 0.92969173 -17.362516 3.7628326 16.019485 6.8581095 0.045767516 -7.1830096 11.83437 12.494078 -2.8889713 1.6759771 -1.101589 4.290776 16.621185 -15.954438 -7.527472 6.6436734 -6.242577 2.2609186 7.3800125 -1.0698537 -16.581165 4.4038815 0.5108087 5.3507977 9.284236 4.8317866 7.8768344 -10.469361 -11.553768 1.1735251 -1.5721312 -2.3199816 8.079936 -4.4786763 19.99205 11.350577 -9.996853 -5.3453364 2.2823827 9.1361065 8.1169815 1.1437198 0.9530415 -0.3584603 10.577698 5.628172 -6.94117 2.4344041 4.4125085 -3.926923 -16.172306 -2.8144412 4.2838635 -2.3553 -9.562106 0.14245164 -1.5493517 0.9570016 9.874945 3.6086054 5.820093 -0.99199843 -2.353937 4.8823056 12.6730385 -1.8580425 2.505421 1.0373707 1.3639777 -5.526511 5.398614 7.5971146 1.2640237 -1.5112166 2.244243 -4.055467 9.164967 5.1307096 -0.21804911 5.63873 0.6451236 -4.3735957 6.713128 1.8639809 -3.1147702 -0.67545414 2.7441416 -2.749837 3.936875 -3.835457 -11.414871 3.6866918 -9.796803 -1.4508094 1.3302786 3.4081192 1.9060315 -0.51641214 7.908921 13.5002365 1.8268561 -3.9446087 -4.8596797 -0.13574973 -0.5597909 -0.6424097 -7.2823873 -7.8471336 -1.3440663 -4.0240526 -3.5652308 0.6545991 2.3781974 -1.71313 -1.7994223 -0.48939425 -5.868118 1.1986151 4.3278527 7.659178 0.006854832 2.6705713 -2.2725346 1.5666258 3.5957153 -8.598578 -0.021947315 -5.065436 -3.3808365 -9.05955 -7.802055 0.46554536 -7.7545505 0.65446424 4.723683 1.6319644 4.478484 1.5505538 2.0334156 -3.4977794 0.35364866 12.08557 8.868548 0.04465462 2.5227258 5.792196 3.829815 -0.32629415 -12.322697 -4.822067 -5.40163 7.3518515 6.209411 -6.967893 4.058403 -2.8045528 7.541355 3.4648738 3.2325788 -2.9319243 11.972639 -0.7297231 1.4513239 -10.971559 3.1620991 -4.5145464 6.4367924 8.030662	1-caffeoyl-5-feruloylquinic acid is a quinic acid that is (-)-quinic acid acylated at positions 1 and 5 by caffeoyl and feruloyl groups respectively. It is a polyphenol and a quinic acid. It derives from a (-)-quinic acid, a trans-caffeic acid and a ferulic acid.
71771	-1.3696496 6.751114 -3.0724452 -4.857889 2.0869648 -6.331105 -7.2986655 3.3682346 -3.9813955 0.08659501 5.284319 -4.3926005 0.7124338 2.4629438 2.3966568 -1.7411056 3.889489 1.1017702 -10.9786005 5.0751214 -5.885142 -4.3802595 0.8766062 -7.244814 0.79461473 -0.4197314 -0.19914532 6.9631968 -1.6659738 -5.8563547 -3.004136 -3.4107249 5.612396 4.8712544 -0.46783036 7.837993 2.7563832 4.5533843 0.16329466 2.8915179 -5.7451363 1.1419479 3.0998597 -5.673635 -4.13997 -2.405628 6.7930417 -4.34579 -2.9425335 4.4625983 6.684804 2.2998857 6.6413994 4.7373304 0.8735976 1.2812461 -2.4843264 -3.6653543 -6.384333 -0.88549966 1.204567 0.22919881 1.2521423 3.8209343 -2.901006 4.219948 0.3559334 2.5240872 -0.9134374 3.7332635 1.7479999 5.653223 -2.871004 0.16272518 -2.314845 -0.66659254 -2.858277 5.120059 7.1277046 8.111316 1.2764581 -4.67591 -0.1885809 0.5842099 -1.0806665 -2.2128026 -0.02341161 1.2489628 8.369575 -1.1182578 -1.0426425 -4.490322 0.5667596 4.527749 0.8601542 3.0642457 -0.55658686 0.26341897 -6.648758 0.3625986 0.64726585 -3.0385716 -7.3482237 -4.2866793 0.65021724 -0.16673604 -0.4090625 -4.3338666 1.3903074 3.0862422 -2.754056 -5.3747363 -5.3237877 -3.1768007 3.0784543 -4.009634 4.70434 3.8429785 -1.5849771 5.5948424 2.7328072 -4.418944 -5.3054075 -2.0519512 6.6069674 -6.063539 5.4924316 4.651722 0.78243786 2.5030515 6.7637677 -0.5947106 -7.884316 6.683473 7.3622193 3.6989217 -2.6182408 -3.7330847 5.2630444 4.8495126 -0.9904407 -0.74807024 -1.1995127 2.3477159 9.218153 -11.438713 -3.5142574 4.169595 -7.694868 1.3027716 8.563381 -4.30516 -9.461849 1.2160944 -0.3491357 -0.08305398 7.3079915 0.79802585 1.7796127 -6.640165 -4.340243 -1.3715612 -6.534391 -3.9170399 3.6196404 -4.5486865 13.033214 5.037965 -5.5461006 -1.6693391 -0.66161674 0.09557724 8.246419 -1.5637505 3.7578802 -4.5265284 6.1170216 -0.8365805 -6.7349486 -1.7432913 8.555481 0.19678085 -5.1436515 -0.7030159 5.988617 2.860067 -7.4719157 3.5931768 -2.4971347 0.16398367 9.2138605 0.6690881 0.31961805 -2.817409 -5.390627 -2.872961 4.0214767 -0.48146638 -1.1842065 -2.241845 -1.2387457 -10.065682 2.8666778 3.2466707 -0.015739243 1.014271 0.13237876 -0.41691938 5.847204 3.1698585 -3.8832746 8.422942 3.7873495 0.1554452 6.055851 0.38240317 -5.838344 -0.8974868 0.49424806 -1.5819116 3.3525028 -4.832393 -7.9776983 0.1170935 -7.1136928 1.5978775 5.5710974 -4.0992064 1.1076351 -2.9815335 3.6645896 8.296543 1.1331877 -2.8692887 -2.1741903 1.4596343 1.8419285 0.1635598 -2.3088653 1.6985984 0.77598655 -4.8356857 -2.7229304 2.3917255 -1.3985561 -3.5175054 4.9888124 0.6706472 -5.467544 1.9734687 2.8331692 5.2441096 2.7251108 -3.7675526 -5.62469 -2.552394 6.3495345 -3.0948026 1.5304914 -6.6104455 -0.34482306 -3.7644906 -3.3472466 3.0823784 -5.5207577 -1.9924526 -1.7232198 1.2551394 1.068615 2.189757 2.0955257 -1.593827 4.130763 8.899694 10.9504595 -4.284412 0.32630277 4.1757956 -1.664001 0.5119502 -9.254546 -6.2595205 -4.156176 5.509593 3.2807744 -0.38159052 5.804275 -2.0534644 4.834887 -2.9485788 5.3257613 1.6217331 6.070025 -4.35221 4.0027885 -3.198313 2.6184223 3.6374261 1.5181017 4.6384053	Aceclofenac is a monocarboxylic acid that is the carboxymethyl ester of diclofenac. A non-steroidal anti-inflammatory drug related to diclofenac, it is used in the management of osteoarthritis, rheumatoid arthritis, and ankylosing spondylitis. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a monocarboxylic acid, a carboxylic ester, a secondary amino compound, an amino acid and a dichlorobenzene. It derives from a diclofenac.
24779032	6.893735 10.186182 4.825823 -14.038809 8.513149 -11.607363 -5.1216984 13.003657 -9.784933 6.982318 14.601516 -17.25551 3.1937566 -3.450095 -3.3143492 -10.381506 -4.669629 12.173786 -22.717726 -0.7244047 -11.813078 -9.639008 -0.19934085 -25.191366 -8.407312 16.684612 -1.069852 19.585201 -13.32821 -13.766231 1.3415065 -11.466463 -3.408797 11.516569 15.413568 12.939634 -10.666348 33.237232 -3.8589597 14.689115 -7.6834974 -17.512743 -3.7298696 -7.577325 -23.59057 0.24407315 -2.156558 5.2614675 -1.0346161 10.578348 18.243801 5.455854 13.903309 9.361323 13.790289 -17.284466 3.4880972 -4.254521 -1.9579883 -8.158624 -3.4076266 -23.508163 4.155626 26.286863 12.197352 2.9688234 -0.5530906 -4.477066 10.270776 -5.0401483 -1.7747077 -1.9934604 -11.610015 14.681423 -3.3762743 2.6233208 -7.1296024 12.431698 2.9640102 6.0537133 -13.881071 -3.926356 -0.42681915 13.122787 3.6235642 -0.36738065 11.012196 9.301317 27.036901 -11.916654 3.123025 13.771539 13.81112 -3.5505805 -1.5861977 -0.6941258 8.809441 -1.6638674 14.179332 16.688677 13.091537 11.056365 -9.011524 -0.9632784 -23.36789 9.529812 5.00541 -2.141983 9.251192 23.43449 -12.071074 10.263161 -19.511074 -2.811325 7.012136 4.537942 -3.6605844 6.9526725 12.982596 18.169172 26.800482 6.2689238 -18.248833 -0.9626851 8.641551 -37.74687 19.84044 26.107403 5.031194 16.853624 24.44752 -15.891096 -10.001587 10.532807 16.022572 -2.082096 11.882917 7.199188 30.325043 0.5258924 -15.1477585 3.3018794 -0.2762565 9.629835 27.102343 -32.44931 -8.06541 26.705946 -18.807522 3.3978577 9.866506 1.1929519 -18.065605 4.669655 -12.848254 10.761664 12.777742 25.12349 34.13835 -2.1468759 -21.070305 7.2682962 -15.545176 -16.786654 18.45839 0.26795492 13.434223 22.192337 -11.744407 17.271301 14.1754675 22.324469 -2.3754954 3.1852264 -5.412325 -2.6383243 34.399185 10.87428 -24.901405 -28.440441 3.2112494 4.317655 -11.320339 -1.8054962 15.657668 9.893864 -6.7244887 3.7438812 10.033455 18.267506 8.364495 30.635054 -5.3396506 -2.3012304 -2.015056 0.80866385 1.8720384 15.72781 9.058716 4.0249267 -18.365088 -3.7339602 7.6812773 8.15229 6.858959 -13.478582 2.1328626 0.75261986 1.7511308 4.7822986 -11.100899 -3.7809408 9.470586 -18.808023 -2.7874882 0.21349883 -14.2561245 -0.31994152 22.977806 -6.5626388 -7.8435345 12.540128 -12.643783 8.859787 -38.557114 1.4475662 -11.756565 0.18890695 -11.808088 14.587862 3.4827452 7.591915 -12.766877 -12.849554 3.9550195 2.255171 26.872046 -0.15841016 -11.109536 2.4656148 -1.2398105 -4.943234 8.430619 -7.7699394 8.724108 6.237164 5.4217715 -4.2446094 -6.317603 15.226622 10.43121 0.5194764 -0.76611686 2.035893 2.940462 -4.440668 11.40889 -17.373251 -14.152953 -10.261241 5.8166423 -12.574639 -0.18747294 -12.0848465 17.674047 -1.4282093 0.30878034 -14.763673 15.992099 -7.6400075 -12.346246 -6.555175 7.456263 4.6090965 5.5039835 25.353153 -8.882584 -13.555756 15.428866 -9.197054 -7.5872326 -5.642261 -9.64243 -4.9663243 18.424097 8.0721035 6.667959 -4.477627 12.021502 9.167537 20.422422 7.3182054 13.727275 -2.674636 11.545476 -17.277315 7.1205487 2.6588132 10.117095 13.373319	1-eicosanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:0 in which the acyl groups at positions 1 and 2 are specified as eicosanoyl and octadecanoyl respectively. It derives from an icosanoic acid and an octadecanoic acid.
70680339	-18.453173 50.014935 29.316687 -4.279258 6.048496 -137.66307 16.133476 -1.9516104 83.85122 30.120087 -2.5366275 -34.058716 -66.21506 43.688145 36.980568 -22.552364 36.32095 -60.607807 -164.70769 79.587364 -39.86997 -102.29289 -78.514465 -35.377914 -63.311893 15.284281 18.783724 43.02429 10.346253 -41.29857 16.502556 -13.243927 21.143381 60.905357 117.42129 -0.45881182 -35.585064 72.57823 17.242071 0.17675135 -76.32756 28.867043 -14.159161 8.170135 -20.994469 0.31598184 -7.2733407 50.24118 -7.6681776 146.17366 50.528355 -22.408365 70.19255 12.309355 107.277794 0.18250929 -26.934109 67.44269 -27.37792 -16.269049 30.214193 -51.007614 5.961549 38.57843 -42.797962 -0.95387363 31.074894 26.769428 -4.112695 -52.446304 4.5395784 32.40075 -70.68317 31.69451 -0.04505703 -45.6424 -119.62276 78.87001 -7.276232 17.128292 -65.375824 -49.991707 -37.572674 19.905613 39.7357 -15.749068 63.151993 20.422796 56.248688 -24.61983 -8.435132 -1.0462166 -2.587927 24.630306 -13.253412 -36.831734 60.30146 19.914013 0.62780166 -25.276995 67.78994 -4.675642 -95.978935 -3.9851882 61.219994 29.58317 -7.830465 7.707615 12.631444 36.251396 -50.35347 44.44998 27.053207 -13.901899 102.07187 -65.52795 -31.594965 36.026123 72.184906 56.564903 66.33743 24.706635 -80.97233 -24.920624 47.431103 -138.31279 113.44941 55.640682 -84.99151 56.438717 0.27668524 28.6071 -85.96805 116.66343 147.48885 32.702477 36.1919 -24.099323 107.47152 95.27709 -58.921413 -1.3096678 26.073542 31.56072 155.23102 -55.228844 -53.12673 114.512405 -88.06306 16.335552 62.00597 30.210588 -65.90914 27.257812 -0.2534694 42.206863 127.48152 72.42293 138.58891 -28.823391 -129.26175 5.420607 -62.214195 -3.5185823 42.76784 -18.786907 195.07758 53.476322 -76.95237 0.07827516 55.310226 76.7145 58.564953 -18.420025 -22.725325 3.3690655 92.52367 88.449486 -22.128256 -15.389471 -74.48645 17.71149 -67.64931 2.1692896 8.783617 -24.972649 21.231823 -57.36032 24.876104 -6.924218 45.65857 36.78891 16.878576 47.741024 5.599773 51.786816 11.731874 6.2547817 14.954541 17.710539 5.3556166 -11.833536 38.32963 94.91778 37.988884 -8.240846 -17.320864 4.4849486 -5.266597 57.26935 13.514022 -20.240072 -53.85412 -29.403395 -36.52006 59.25104 -16.566805 0.44376335 34.898655 -42.15841 -16.647873 -5.1194506 -4.8585873 66.18448 -29.123047 -66.53506 -68.47198 23.137114 31.99168 36.41709 -0.5007676 18.085434 19.250433 8.734419 -15.326164 11.284001 77.16286 -6.432115 -98.25611 -43.24214 -20.731115 -8.922842 -0.8792718 -19.249926 58.445038 17.087494 11.060869 -51.083904 -18.57704 -12.981458 23.312923 23.056839 -43.906456 37.753437 44.925972 58.80527 -0.23096049 -103.51953 -45.606956 25.213322 -48.9584 -46.945995 19.098803 -10.438262 15.731444 -31.22343 48.850925 40.6554 70.442955 -16.617521 7.612947 5.2704124 9.878576 6.6907825 107.744156 98.27111 -11.68761 -48.40361 52.48463 45.929157 4.3968787 -20.681185 15.242787 2.2398043 69.773575 -63.066288 -40.468628 -27.568495 84.79261 22.623817 36.282757 -41.08884 120.97535 -10.223776 33.91745 -103.3241 -19.03472 -26.325779 59.059517 27.17691	Beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)]-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is an amino oligosaccharide (heptadecasaccharide) in which two alpha-D-mannose residues, each of which has linked to it a trisaccharide sequence of two beta-D-galactose residues and an N-acetyl-beta-D-glucosamine residue, are linked (1->4) and (1->6) to the mannose residue of a trisaccharide sequence of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4). It is an amino oligosaccharide and a glucosamine oligosaccharide.
5464078	-2.6722686 0.65555704 -3.6177084 -5.1729383 -3.7749298 -7.6725836 -5.061196 3.9060674 1.6022153 3.4753182 10.13127 -10.28355 2.2211463 14.645379 9.989071 -2.4828146 9.459757 -2.198473 -17.019459 -0.16082081 -2.09101 -9.584471 -1.2050556 -9.191857 1.8302996 -4.0870757 2.1275504 14.225334 -4.354928 -2.2959025 -1.7806139 -0.8010262 5.609207 1.9322487 4.5168366 5.5447116 0.9512038 2.863805 3.1731546 -3.517714 3.4807734 -1.3480177 -2.882145 -12.311326 1.3478825 0.17019568 8.035125 -3.9312096 3.810236 11.200715 7.372649 -2.6101558 5.948129 9.675913 1.1901852 2.8972838 -9.285638 -6.401098 -4.1388135 -4.8049784 -0.24041024 -4.926247 -0.98317486 5.713406 -4.3263783 0.21011719 3.7892718 2.602784 1.467761 6.2734222 6.851866 -2.9217136 -6.0756955 0.9204395 -3.4920905 -5.2125154 -9.80603 11.481728 10.738946 4.2294703 -1.977793 -4.949044 -2.3701944 1.7807517 2.747565 -0.799926 -1.0507436 -3.9851902 9.81608 -3.4447532 -1.8534803 -4.7804604 3.304405 -0.48696774 2.1004002 1.9047726 4.3398533 0.65166414 -3.3960788 -1.1906222 2.1502059 -10.071075 -11.8499975 -2.989645 4.077517 3.4244747 -0.15105934 -2.463082 4.1041684 -3.834446 -5.7365174 0.6935841 -6.012397 -1.3425021 5.1292562 -7.6747055 -1.4164878 -0.9187226 5.415976 13.778425 7.446797 2.095999 0.0691939 -2.116122 6.9523544 -10.562411 7.9276814 6.6072226 -7.3960533 5.484287 4.4092236 1.7641611 -12.704208 3.8324146 15.146555 5.221255 -2.92661 -1.3990471 12.587691 13.626524 -7.791696 -5.0656514 -4.0221167 9.914131 10.640593 -14.476683 -1.3729717 -0.095116965 -11.496841 0.53284574 4.4259143 -2.143948 -21.197233 5.935225 -2.2175846 1.4272816 8.547651 6.871361 4.7324343 -10.0009 -8.599905 3.4358075 -0.7036775 -8.758616 9.941438 -4.025731 10.30412 8.492815 -4.5244875 -3.9786758 1.0540437 8.472211 5.9703217 -0.5192314 -2.8496647 -0.5221831 8.597407 5.686082 -5.0984063 2.3586907 3.9348276 -3.4508843 -13.132592 -5.0807543 6.6703024 -3.339708 -7.4858875 4.016701 0.6137818 2.1357365 5.2292547 4.88517 2.76702 0.86359096 -5.3109913 0.900989 6.1783514 -3.421068 -1.5176375 -0.016650625 2.3751411 -7.850075 3.427329 5.260442 -3.3894181 -1.6998613 1.0267702 -5.656526 4.6907053 0.9109269 -6.140721 6.95839 -0.12007252 -4.40258 5.066507 1.1034456 2.6010544 3.8401911 -0.014483089 -3.5814989 0.7369338 -2.861667 -6.8499746 1.2562644 -8.761451 0.326644 6.3353705 -2.5372243 2.98466 -5.201225 5.32311 8.074749 0.8048695 -3.865239 -2.661392 -0.28116694 -1.7167879 -1.9381235 -2.835768 -6.469104 1.352799 -3.9266918 -5.0270705 -2.3735726 1.8491645 1.0746107 3.5976162 0.7335185 -2.9859915 3.9584255 1.7162856 5.415512 2.8611536 1.4465281 -3.3173153 -4.055737 3.7987938 -8.912489 2.0204668 -6.799526 -0.27080852 -10.877374 -6.595192 5.0783415 -8.80483 5.5792584 1.832929 3.9921787 3.2942982 5.3443584 4.004564 -4.537127 1.269933 14.737749 7.7868013 -0.058466867 4.2253385 7.6272125 4.089225 -1.8640716 -14.987728 -0.42481577 -8.940904 4.149999 7.484886 -7.511101 2.3655474 1.0332631 12.420665 4.8710175 4.238653 2.3106565 9.158515 0.06881853 0.7898347 -6.682373 3.22619 -0.8853767 3.9743073 2.6436667	Gamma-mangostin is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3, 6 and 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antitumour activity. It has a role as an antineoplastic agent, a protein kinase inhibitor and a plant metabolite. It is a member of xanthones and a member of phenols.
71464516	-0.7381814 4.1304874 -0.74254495 -9.716913 -1.6257337 -10.292883 -0.1739298 3.5962696 -4.184512 0.62759006 3.291296 -8.446265 0.39039823 -3.3798838 -2.1240225 -5.1219225 -0.7857947 -2.8753235 -8.747722 5.2224565 -8.427052 -6.9055614 -2.6565466 -7.7965145 -4.1685367 1.0477797 6.2887177 5.2510214 -4.450446 -8.517588 0.5731774 -4.553827 -1.1054136 8.034817 3.9871259 6.1046324 -0.65317416 5.7108884 -0.7817205 10.943515 -3.541353 0.6963634 -2.3084936 -1.1783608 -11.727759 -1.040866 0.79914784 2.4757936 -1.927876 7.311392 7.0498614 3.7679143 0.8927984 5.5803537 5.0466275 -0.636431 6.23636 1.8669772 -0.6591168 -4.5333223 0.20076165 -5.91579 8.733889 5.8048086 -7.4056334 4.439926 7.2772193 4.384295 -0.029041363 0.6347486 1.4593595 7.457931 -9.438658 0.07266808 -4.599202 -1.2151356 -5.8313193 -1.258182 2.0482078 7.930141 -8.787493 -4.8820744 -4.410165 7.4253664 6.5008326 -5.967914 -1.6090527 5.051932 6.538683 -0.1676283 -2.9329624 0.29000738 -1.5331807 5.9695497 -0.63962895 3.2703447 1.128351 -0.7467363 -5.0925913 2.4034774 3.1832898 0.95512325 -4.307553 -4.7237296 -0.15179211 -4.262214 -5.357442 0.43535763 -2.404907 6.1381664 -6.8049235 -5.5601797 -7.4799 1.5340865 0.9337617 -2.2199206 2.8499432 6.7104216 0.85567415 6.609416 3.2292335 -0.94441766 -4.4521265 -0.33955982 3.0385258 -7.725462 10.883491 10.821661 -1.8506961 2.4060555 11.856749 0.5418 -7.3256345 7.1050954 5.983284 -3.2168212 -3.4986873 -0.44634432 14.761453 -0.03743399 -2.10699 -4.4588084 0.21436782 6.212139 9.298261 -12.725335 -2.4642906 5.277423 -6.7288013 -0.92060316 1.9724119 -2.3980505 -6.1448917 4.629612 -0.33422273 -1.1357733 6.947684 5.2191753 7.557872 -4.143035 -10.464125 0.48258823 -3.6135316 -7.3579297 1.6614461 -7.8682456 12.376833 3.9223309 -5.438767 -0.24441585 -3.6617439 6.607191 3.5277894 2.9241776 -1.238426 -3.7668056 12.401211 11.269563 -11.3587265 -13.527771 7.084009 -2.7537138 -5.2628894 4.688601 6.618432 3.856781 -4.3078012 2.4578338 4.402098 7.9261794 8.810451 7.6056347 3.1354034 -5.465525 -2.0106905 0.38791883 5.9256973 3.9932745 2.495731 -2.0135891 -5.8548183 -3.3188226 2.0000432 7.111913 -2.5156229 -2.5006912 6.666081 3.6015205 6.184966 4.766487 2.8755283 -0.30917546 0.100229815 -1.8946013 3.1111693 3.2827942 -8.112734 -0.7915015 4.338644 1.1535783 -0.12570186 4.807429 -5.50309 4.40738 -9.893851 1.596653 -2.6607678 5.4692874 -7.992855 5.749683 1.1181118 3.0966039 -9.403695 -4.3334537 4.299957 2.5204887 5.4110236 -0.46333474 -2.404271 0.21085276 3.25287 3.2594173 -0.16085589 -1.0180305 3.8891726 -4.5488343 -1.4871504 -0.85350263 -6.0276337 0.97884643 9.526246 3.6922865 -2.068574 3.9099147 -4.310456 -0.09113945 8.486357 -1.8199235 2.82031 -0.040834814 2.5818434 -7.1465816 -1.9366888 0.04511606 1.3810424 2.5229652 4.318258 4.1130705 6.342363 -4.4705296 -1.80013 -0.5006314 3.363569 5.56587 7.7263494 -2.728248 -1.3290639 1.180244 -3.664629 -1.9751248 -7.550138 2.3552694 0.63576794 3.479136 7.599656 -0.11928277 0.19173247 2.1761892 4.1115727 -2.9726467 12.50015 -2.3627746 6.687539 -5.8893814 -3.7819204 -9.457745 0.23275779 0.72495157 5.6517725 4.01528	Ala-Leu-Asp-Gly is a tetrapeptide composed of L-alanine, L-leucine, L-aspartic acid and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-aspartic acid and a glycine.
54729370	1.927412 2.589898 1.8062171 -3.343367 -4.8014326 -6.5937667 -0.46878794 2.149424 -2.6817684 3.8475268 4.9616694 -2.7068913 1.8310798 -2.8757672 -0.3196101 -3.6787975 0.21876845 -0.54131454 -2.9230466 2.028842 -3.5002027 -5.244683 -2.0514216 -6.400005 -2.931453 1.5719137 3.6552618 6.0309696 -2.778989 -4.8955564 -4.166357 -3.7085578 1.6138897 2.7003543 3.3571045 3.0488517 -0.24126247 3.018311 1.707991 7.545867 -2.934732 0.5042558 0.8757414 -0.5639431 -1.8705449 3.0514717 0.18684633 -1.1184458 -3.4406075 -1.4441754 6.195669 -0.17823404 1.8361214 4.614267 2.8913786 1.3467084 0.54921776 -0.4907326 -0.3309682 -1.0001622 2.115344 -1.156523 -0.93782324 1.5084281 -2.8182192 3.1115575 3.0412865 0.97165865 3.2392473 -2.691563 4.491742 3.8886666 -6.2229137 -2.7283604 -4.2727056 -3.4031904 -5.116929 0.079482816 0.65053153 1.5549663 -3.1570208 -5.3027077 -2.2810638 1.0578846 2.7213707 -2.5737026 -4.873179 2.843117 -0.2662284 1.6778139 -0.10228678 0.7033259 0.69659287 3.6936417 -2.8976872 0.96826094 2.3587162 -3.2657762 -3.4537296 -0.7590244 3.685531 -2.916212 -2.809247 -3.6802783 -2.7683895 -0.7728633 -2.576472 -1.7794937 1.0594738 2.7363467 -0.19173706 -0.4196347 -3.9274044 -1.0340123 2.0319972 0.022665404 0.93717754 1.9754325 2.116085 2.7685006 3.5134053 -3.2806666 0.1923899 -2.3820205 0.69734776 -3.6369338 4.8738923 4.669377 -1.0370435 0.6443362 1.8786163 -0.75131184 -5.3435693 2.7435358 3.0110288 2.069869 0.17866135 -1.8917514 7.6380982 0.82538474 0.7300038 0.24670292 -0.97748226 4.6168356 5.1888957 -7.606578 -1.0935401 2.8897169 2.1287196 0.19461696 -1.4951398 -0.3146184 -2.8850648 -1.0753009 2.851548 0.42873713 4.228756 1.2888552 3.6274278 -0.86550486 -6.8518357 2.5129633 1.1585362 -2.871175 0.85823214 -5.4300723 4.9236507 4.568688 -4.160737 1.1080672 -0.35819173 2.8716793 1.4276006 1.6433424 0.15275408 -0.77969235 4.20344 3.509947 1.032087 -3.5661273 4.2654214 -1.966519 -5.6161084 0.07935995 0.070293635 -0.9246912 -5.738982 1.3698455 0.7801994 1.0040152 5.01906 5.1864347 3.0368326 0.10048404 -3.3026733 1.8140336 5.697827 0.03887377 0.5379907 -1.2113671 -4.8296304 0.42980808 0.78509134 4.8568516 -1.555656 -2.1207132 4.74761 -0.32775915 3.5922408 2.2537599 -1.0850832 1.061254 1.3848184 -0.95863086 6.4281235 -2.411465 -3.5715542 -4.0781736 3.4692736 1.7124598 1.360431 3.4014995 -5.4695907 2.829265 -5.714156 1.4368589 0.63064986 2.7430882 -2.0678103 0.5116 0.78698015 3.588083 -3.096606 -1.3270699 1.438395 -1.4449619 1.4128339 -3.071566 -3.110893 -1.2030413 2.5103436 0.16817819 -2.6532457 -0.8422879 1.5793023 -2.6861098 0.09615901 2.5222244 -2.8897266 -0.36679807 4.554884 1.3437699 -1.5675601 1.6698437 -1.132311 -0.16936201 4.034188 -2.0934472 1.1770513 -3.132461 1.1617591 -5.325507 0.033156265 -1.8854316 -1.9480529 1.9981248 2.0186098 0.9395023 2.9205863 -2.7248724 -1.687329 1.9587941 5.8857217 5.859185 1.3014201 1.0210903 1.3672425 -0.47638237 -3.22994 -0.54550064 -4.0185447 2.6589475 -0.87975043 -2.387049 0.6329923 -0.7010742 1.0552788 -0.25233352 0.054598846 1.057922 8.528255 -0.17809975 1.3145648 -1.5895895 -0.34708193 -3.2925687 -0.08336626 0.81783813 6.2353683 2.084494	4-carboxy-2-hydroxy-cis,cis-muconate(3-) is a tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxy-cis,cis-muconic acid.
77991	-1.9719296 2.5003135 -2.8900182 -1.8915381 -0.33952856 -2.564291 -1.7210112 1.6878546 -5.98589 3.1957638 5.3570194 -5.42619 1.5548252 3.7414443 4.475838 -2.3098712 -0.07208737 -2.2935827 -8.413464 4.1455026 -4.255902 -3.0476997 -0.44214135 -4.586657 -1.4189188 0.985112 -1.805548 4.95519 0.8066315 -9.13499 1.5046641 -0.7541561 -2.8674195 5.8103833 4.2800474 2.7336822 -1.8425868 5.903118 0.815529 0.14456964 -2.4808424 1.9139478 0.24743178 -4.608581 -0.70511854 -0.5455365 4.1424227 -3.9452047 1.3430084 3.2215319 5.78975 -2.5669088 3.394088 1.5151737 1.3484735 0.13956946 0.88540673 -2.8446095 -2.9994514 -1.1176577 -4.2316275 -0.4675351 1.5063496 7.027072 -2.822404 2.7531843 0.81229395 -3.2491584 -1.1008167 0.4352512 -1.1085944 2.0239906 -4.906165 1.9507412 -2.8936803 -0.45399618 -2.6302593 3.2075546 4.640576 4.867816 -0.05238924 -0.013515115 -0.29796958 2.1743183 2.2483714 -1.4032648 2.9900193 -0.0703576 5.742488 -0.47189546 -1.5951048 -1.7766353 -1.7200105 0.6345966 0.24043694 1.5397996 0.3155384 -0.2315377 1.0915916 -0.6365255 -0.15889727 -4.444537 -1.2539489 -0.36651826 -0.835129 2.396389 -0.3013428 -3.8455384 -1.7233698 2.539363 -4.584998 -2.9790063 -7.1025443 -3.183782 2.0445094 -0.16776252 1.8426262 5.1485057 -1.5565778 3.316681 2.6489391 -0.21975568 -1.3439703 0.43950215 4.6671705 -8.60333 6.143123 5.96492 0.3134378 2.129361 7.5098796 -1.8712505 -8.837726 4.3612404 2.9949117 2.759108 -1.0648804 -2.885866 3.143937 0.3458702 -4.996194 1.0416912 -2.267885 0.027556866 5.6955247 -5.3875866 1.1145134 0.49614978 -3.9021316 1.6193991 3.2861156 -4.535961 -8.521138 3.553376 -0.13140953 -2.9711785 1.4477575 -0.7175541 2.9258187 -5.3969617 -2.1613433 0.23895115 -4.679993 -1.2390171 2.3393455 -1.9514059 7.9353285 7.352502 -2.5859432 1.3203212 1.9113442 2.3873863 3.2985566 4.03541 1.9902734 -4.517742 4.637558 2.3224607 -7.3782754 -2.5300336 3.7572489 1.2355472 -4.206142 0.3806164 2.3824656 -0.19907436 -6.6166544 5.477731 -2.4703069 0.55183274 4.5039315 1.0169806 0.9875743 -0.48088658 0.846632 -3.7827034 2.9481146 1.2539934 0.33541065 2.3152156 2.0617523 -3.8524573 1.5036854 0.48263836 0.77835685 -0.9088206 0.57779026 0.81669784 0.86498195 2.242483 -1.3571728 3.867644 3.8178966 0.18245798 4.6841145 2.7362778 -2.2364879 4.8096275 0.101888545 -0.2649564 -0.20613602 -4.27663 -4.0887356 -0.6970205 -5.5677123 0.45578444 3.7039049 -0.65465015 -0.91353256 -0.4454497 4.0773416 6.6677074 -0.60011023 -3.0163176 0.9075577 2.9585218 -2.7353392 -1.3649899 -0.5883018 -0.73928344 -0.096245244 0.8406503 1.1566784 0.15356022 -3.5356543 -1.5250809 1.9484835 0.49797317 -4.787196 1.0515339 1.7400433 1.5811566 3.660561 2.1720471 -1.8524462 -0.1310147 2.769297 -1.8811523 0.8862637 -2.7843888 1.0968213 -0.014737517 -3.383164 -0.073108464 -2.0004914 2.2798421 0.82218474 -0.22286624 3.2429774 4.243037 -0.7584317 -3.58227 1.2041297 5.4117804 7.8623486 -5.9805465 -0.024340428 3.5948465 1.9665114 -3.657466 -7.699468 -4.5002074 -3.656095 5.9121513 2.8866792 -0.14618468 5.010415 -1.4244702 2.9417388 1.4786716 3.07119 0.73513556 4.837233 -3.6336937 0.7488174 -6.592785 1.0244668 3.7020688 2.791068 1.6116257	Rivastigmine is a carbamate ester obtained by formal condensation of the carboxy group of ethyl(methyl)carbamic acid with the phenolic OH group of 3-[(1S)-1-(dimethylamino)ethyl]phenol. A reversible cholinesterase inhibitor. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a neuroprotective agent and a cholinergic drug. It is a carbamate ester and a tertiary amino compound. It is a conjugate base of a rivastigmine(1+).
71627199	5.891494 10.644954 4.9972725 -8.732586 0.80960494 -10.448806 -3.8189254 8.133606 -4.39349 6.255397 11.829028 -8.601986 1.8368001 -3.6694884 -2.1284778 -5.9700146 -1.8896574 6.978023 -13.136202 1.1999352 -9.952119 -6.938131 -3.4529796 -14.399533 -6.373116 7.99581 1.5157477 10.740319 -7.3870187 -9.199526 -0.27771652 -8.29181 -3.5266116 7.8487673 11.749631 7.2541738 -3.271508 15.477795 -2.0287318 8.173762 -4.332779 -9.474544 -2.473984 -5.3398595 -11.8570795 2.7658195 -0.1813107 3.9286454 -3.3235981 6.2804217 13.805145 4.0645475 8.744505 7.1654077 8.074182 -8.639757 2.2729585 -1.5401067 -3.288948 -4.687249 -0.03323607 -12.4209795 2.8901854 14.634467 4.1198177 1.8399764 3.2480366 -3.7714756 7.807032 -2.3809218 1.1847997 1.378544 -8.42052 5.097553 -4.620605 2.0945528 -6.302817 7.124764 2.5544693 5.265142 -7.9116893 -3.8365602 0.47836703 7.171058 2.1179388 -2.2897556 6.440286 8.127136 13.700351 -5.509277 1.43707 6.0656295 6.320428 -2.040206 -3.966696 1.2246093 5.182521 -1.5866786 6.0451627 6.318796 8.170203 5.61597 -7.526475 -2.956769 -10.848359 2.2643862 1.5307264 -1.5261114 3.8398514 10.976545 -6.134787 0.85298103 -11.604613 -0.9403032 4.992511 1.5649079 -4.226691 2.919197 9.543372 9.078926 16.097294 2.1432328 -9.943715 -1.3507011 6.491529 -19.644186 12.455425 16.8516 0.64224625 9.615753 13.969865 -6.259763 -7.5037794 6.4244456 11.108334 -2.1445303 5.590477 2.3899717 18.448519 1.3684499 -6.2230544 -0.8596185 0.18117481 8.1420555 16.395168 -19.146301 -2.042425 15.69282 -10.714325 1.9000973 3.9319327 2.4262788 -12.622684 0.762728 -3.2477317 4.822932 9.0599 14.642591 18.10677 -2.1507235 -14.698978 4.395486 -7.4202228 -9.772873 10.15882 -3.7557943 10.186353 9.880941 -10.519165 9.707387 6.3950157 12.3115835 -0.007567793 -1.1056707 -2.8172019 -2.0370514 19.196272 7.100724 -9.141443 -15.371005 2.7615693 3.0753393 -7.4094462 1.2397434 7.7722006 3.9800875 -2.2900312 1.3260065 6.730699 9.6702585 4.0458856 18.78239 -1.7410215 -1.913248 -3.1633413 2.4598138 3.3343122 6.9148116 3.322919 1.7322972 -11.076359 -1.0856246 5.069554 6.6614776 3.4194894 -5.639676 1.7021831 -0.108517945 2.631291 4.232725 -4.7991056 -1.9397814 3.9316795 -9.002504 -0.55108714 -0.7034434 -6.7602167 -2.2767298 13.978628 -3.1389928 -3.881328 8.016674 -6.6246643 6.3479834 -22.441828 0.30430543 -6.839519 0.35870832 -7.7588606 8.338487 1.322594 6.360759 -6.067378 -7.171572 4.117093 -1.0765789 15.630164 -2.075802 -5.998664 -1.2514979 1.9496714 -1.5434779 3.18946 -6.059246 6.9788837 2.1166384 -0.4114375 -0.28645122 -4.293831 10.759732 8.57533 0.90650845 0.115319446 2.3915157 1.3705453 -2.7274702 8.10573 -12.896094 -5.3784437 -3.8684392 4.470175 -6.8895035 0.9022989 -6.196009 8.369915 -0.061137915 2.3052468 -5.2870135 11.466076 -5.88383 -5.269306 -1.1748903 3.7176774 1.5816054 6.8727717 14.810396 -2.425361 -7.981703 6.733278 -3.5091097 -3.6044645 -1.7316254 -7.611782 -2.479725 13.162383 3.1691446 2.0417435 -3.269313 8.395692 5.139395 13.385475 3.0932825 9.244433 -4.42543 5.6072946 -8.072127 1.0955962 1.0486829 6.5656724 7.149228	1-oleoyl-sn-glycero-3-phosphoserine(1-) is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-oleoyl-sn-glycero-3-phosphoserine. It is a 1-acyl-sn-glycero-3-phosphoserine(1-) and a lysophosphatidylserine 18:1(1-). It is a conjugate base of a 1-O-oleoyl-sn-glycero-3-phosphoserine.
56955906	2.6513152 15.053754 3.6918597 -0.20527959 2.6450193 -24.84515 1.7812192 9.402029 14.154857 5.4400687 7.667292 -8.513441 -8.008583 11.649885 3.0986598 -6.628719 4.096485 -4.041876 -26.623661 13.964062 -13.835334 -17.514368 -16.2327 -6.410698 -12.693795 1.2545185 0.5459158 9.79072 -3.196828 -10.544082 -1.1430209 -2.9316123 3.7831337 9.838216 19.313486 3.614292 1.0208111 11.374165 -0.5404162 -1.2526637 -11.59793 6.5058365 -2.2481334 -5.291999 -9.408894 2.1218493 4.704242 3.4784021 -2.540072 10.176626 18.236702 -4.991552 11.372231 5.8976355 16.840443 -5.576282 -3.732587 0.5605037 -11.108089 -4.9273057 6.1148934 -6.3932767 4.2998805 7.2616153 -5.0478754 3.284017 5.9215674 3.967447 5.095607 -6.7323294 3.0066736 6.937683 -15.613468 5.183053 -1.5899895 -3.5039418 -21.051523 10.997204 2.3890874 4.5900135 -7.8666506 -12.925832 -3.6631515 0.999218 0.66260964 -2.7024739 14.962089 7.7352133 11.291497 -5.249748 -2.9714525 -0.76094955 2.98321 2.905416 -8.587255 -0.5140175 15.207949 -1.0121231 3.5200827 -2.368615 9.747987 4.281658 -16.667068 -2.6140099 4.20442 -1.2480956 1.6070459 -3.8284984 5.0005 12.881614 -13.381944 -1.8697343 -1.4657214 -0.542242 19.30769 -3.5491958 -2.5827794 -1.2600032 13.7558775 8.559565 15.344103 -0.27683243 -22.839436 -2.8817296 10.472147 -21.6291 23.032795 13.776832 -4.8740387 15.216173 5.2852626 5.087902 -17.535461 17.870953 26.08209 4.2508345 13.108394 -1.6121789 19.90766 16.905296 -1.2068107 -3.3384454 1.9905158 8.974831 27.599243 -10.692821 -3.2154522 24.398909 -14.8430395 1.5328469 13.597942 5.1493893 -21.284346 -1.8556789 0.91156554 6.5196495 20.213364 14.515726 19.325783 -6.959953 -15.33187 3.0659652 -19.113194 -4.0775 7.4963427 -10.589085 29.734543 8.150717 -18.156555 -1.389471 10.829731 12.93767 11.486146 -6.3257985 -2.4465106 -4.4796925 19.831213 11.546323 6.4708033 0.81973916 -7.786307 3.2981353 -10.432221 -2.4680529 3.3458428 -5.4612293 1.5855576 -5.7878466 3.4938207 -3.9678156 10.880869 9.607863 4.8864217 2.9996233 -6.174928 6.5127425 5.1792455 -2.7432125 -6.0180674 0.6536276 -7.7823043 -8.302277 8.808955 17.023565 9.225006 5.568928 0.75100505 -1.3958786 7.3559737 12.956189 2.6997242 -2.3901353 -6.998267 1.6695485 -5.536326 6.6758685 -1.3323588 3.8972018 9.866074 -3.8317728 -5.3004045 -8.208485 -5.577603 6.808149 -7.169067 -13.004092 -7.4436717 -1.3918529 2.1232395 -0.80426586 -1.1315998 8.193258 1.4168112 1.3624035 -3.08074 -2.0282457 14.365519 -4.060381 -9.743851 -6.184868 2.948399 -3.8438327 -3.7653089 -6.4855947 12.087317 -0.3921619 2.8605616 -4.4184613 -1.0240653 -2.311372 7.683643 5.2161794 -0.06746778 3.2713332 3.39685 11.00252 -0.5751654 -17.503622 -6.025878 1.5242475 -4.057506 -4.6717606 0.82141024 -1.7567604 3.6103752 -5.9397464 3.3426995 3.9434001 7.905405 -3.6549387 2.238223 4.6035776 7.6081133 -3.687255 19.327473 13.20713 1.8082991 -13.020767 4.2186556 7.5981035 3.9994948 -9.21792 -6.454771 0.4131463 10.732533 -12.320095 -3.1251028 -8.407442 9.312591 0.4822433 7.660858 -4.6171045 18.123215 -6.658176 5.3449955 -13.441985 -8.091629 0.7895775 7.432579 8.172795	UDP-N-acetyl-alpha-D-glucosamine 3-phosphate(4-) is a quadruply-charged nucleotide-sugar oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of UDP-N-acetyl-alpha-D-glucosamine 3-phosphate; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-alpha-D-glucosamine 3-phosphate.
76956985	-3.4349499 6.3604097 -1.0241581 -3.3202953 1.7932526 -7.184417 -9.675309 0.292858 -2.903283 1.3171248 9.404771 -5.875978 -0.34730726 9.003347 0.23396438 0.63884723 1.8614038 -2.4211144 -13.372317 6.878404 -12.81742 -1.9370916 1.6194112 -8.307056 -4.9838123 -0.69477177 0.024490545 8.115586 0.40664625 -3.084929 -1.979508 -0.55586463 5.3509445 6.7236214 -0.5153965 4.4646263 7.6726785 2.1688042 -0.8807758 0.3889204 -5.348656 0.19590133 -1.3157684 -5.6649914 -4.3514533 -5.5830626 8.351393 -5.65475 0.27999982 2.2052286 8.973332 4.1480465 6.6490583 1.3643223 1.0169889 2.338054 -0.86692315 -5.300068 -7.0093794 -2.4243166 0.5734443 0.4135841 0.3444593 1.8602685 -0.6075761 2.5344207 3.411338 -0.19903629 2.6211839 2.8507295 -1.2638237 6.560235 -2.545189 0.7412116 -6.5369806 -1.308012 -4.018589 4.7849393 8.639472 4.4352775 5.6281147 -3.821461 -0.45220214 -2.074338 0.92212015 -4.1322136 0.71286285 2.539037 10.563708 0.74446714 -7.115836 -11.330557 0.6144434 1.8820266 0.40723586 3.0021281 4.4018717 0.23824936 -6.1680207 2.6346707 2.9212096 -2.4683332 -2.7455635 -2.7456648 -1.3528609 2.7487104 0.19975413 -0.8724363 0.6882731 5.0847344 -4.8582 -5.7406917 -3.007715 -3.1810668 2.0236545 -3.769043 -0.48215738 2.0835042 1.2257802 2.5382726 6.5163574 -6.8379984 -7.886072 -3.6207547 4.9452305 -7.3516693 10.642941 8.2434635 0.39854786 2.0516896 5.8411975 -3.0086598 -11.412246 6.101281 7.8465343 6.8155823 -1.4142556 -6.313309 3.476255 2.7713988 -1.729943 1.3675863 2.523501 6.8067727 11.950482 -13.162835 -2.9268382 4.943772 -6.7561255 2.1963692 5.72002 -5.7202635 -9.451114 3.3752494 -0.19872516 -1.4755051 6.590958 2.5832865 0.9528192 -5.5264854 0.1332951 -0.50928783 -4.706832 -2.958817 1.0838274 -6.6074905 13.435511 2.8369634 -4.8210783 -3.3618712 -1.6701415 -0.64937717 9.460435 -2.268479 7.5040536 -8.528358 7.212973 -1.4678545 -4.360977 0.14427471 9.031444 1.939711 -3.8850741 -2.853196 7.7449656 -0.04524319 -9.388004 4.0794797 1.2889304 2.0572226 13.468227 1.9449172 0.31554383 -6.2868843 -4.196825 -3.6694753 2.597627 -2.441759 -2.8740702 0.8495696 2.1180007 -4.868494 3.604999 3.789645 -0.95122606 3.0148475 -3.2609785 -2.053415 7.4429684 3.9490383 -5.0842195 5.362614 1.6685238 6.0212336 7.2900925 4.7283325 -5.250413 5.9040246 -3.8387096 -1.1076697 6.3512836 -11.723097 -9.5656185 -5.0151067 -7.7949967 -1.9311779 5.9427495 -3.4761558 2.79324 -2.1609168 3.8528316 15.091129 1.8635129 -3.648572 -0.8491129 2.0253024 -0.98648274 2.6703038 0.89568084 1.765964 1.8000757 -3.1481407 -1.5422732 3.6703014 1.0781997 -0.9977997 6.2721553 2.9724813 -7.617136 0.9681638 1.2143797 8.949519 9.024623 -1.3646547 -10.525297 0.6402918 3.1548018 -7.4185047 2.9095001 -3.4437652 -2.059079 0.8316982 -3.154192 2.9011133 -6.6339946 -2.5351312 -1.5301422 1.2085638 2.0606399 2.726809 5.256217 -3.2579572 4.656125 8.849009 17.664688 -6.1210938 5.109869 3.6906497 -1.4505844 -1.4437459 -9.700264 -6.7950215 -10.761037 7.0784416 6.1824803 -1.2505666 1.1366341 -6.4101152 1.7954137 -0.067199 7.016785 4.865488 8.240213 -7.013497 3.4909244 -6.7664075 -1.7625635 7.0791893 2.7033775 3.5341082	Haloxyfop-P-sodium is a sodium salt resulting from the formal reaction of haloxyfop-P with 1 mol eq. of sodium hydride. It contains a haloxyfop-P(1-). It is an enantiomer of a (S)-haloxyfop-sodium.
169019	-1.2849977 3.6863308 1.9472746 -2.5829377 -1.7841566 -4.256046 -1.5465889 0.76953965 -0.31397432 0.9853604 2.037883 -3.407112 -1.9909533 1.0763354 -0.2731114 0.26085985 -0.20946103 -1.3228743 -5.7317634 2.2631888 -2.9459476 -2.945492 -1.6620789 -2.6942897 -0.92718416 1.1977866 0.908961 1.2162163 -0.6256237 -3.2440214 1.0753297 -2.5564334 -1.4640231 1.9403318 3.2448382 2.3091276 -1.7104182 3.2487776 -1.6049054 0.6799583 -1.7832907 -1.0314147 -0.6674644 -1.230019 -1.7753956 0.76474375 -0.12811983 2.938325 -1.0565817 4.79674 2.167081 0.5050003 1.7551843 0.97838783 1.5504595 -0.1477747 1.9983305 2.0992503 -1.2505645 -1.8866096 0.031478614 -3.075585 3.0853944 3.04952 -1.0996336 -0.27943707 2.3685346 0.334219 -1.3753133 0.46459284 0.09271604 2.5486555 -1.2442683 0.27260455 -1.82577 -0.23863849 -1.5488777 2.1192398 0.39217708 0.5381982 -2.3010032 -1.752709 0.118711144 1.2046099 1.9845403 -1.8267028 2.757416 2.296182 4.5442758 -0.030946106 -0.029221177 -2.137207 -0.36733043 0.41340142 1.77256 2.6773129 -0.2047442 1.6260744 -1.4031719 0.060796276 2.148536 0.20350137 -2.5923886 -2.4940286 0.4253843 -1.6768374 -2.1015735 3.8571198 0.32696915 0.3437062 -1.3764114 -1.7689245 -1.605537 -1.5500562 2.5982351 -1.8090843 -2.5446877 1.651438 1.4382429 2.3517654 1.5267994 2.1764293 -3.9095457 0.06691831 0.30533397 -1.177282 2.307945 3.8427548 -1.857286 1.0322564 1.264906 1.821572 -2.206592 2.018616 4.016223 -0.48754022 -0.80263597 0.09095083 6.2439523 0.37578404 -2.7160053 -0.22395533 0.970413 2.0639617 4.8295584 -4.055837 -0.84137344 2.9051213 -1.7788895 1.4209099 0.97471285 0.43713468 -4.3925967 1.2608638 0.43253842 0.7563752 3.0458112 2.9964976 4.4772577 -1.2160109 -2.5584254 -0.46427336 -1.1860428 -1.7584667 1.1771563 0.39199677 5.0630846 -0.57682586 -0.6241662 3.096258 0.8266941 3.3523667 1.5688119 -1.7441998 -2.05208 0.8855321 4.926346 4.676488 -2.1642542 -3.1950839 -1.8957217 -1.3233442 -3.3335867 1.9617547 1.7597609 -0.4265883 1.5253028 0.1421252 2.09797 1.4325398 1.9225892 2.7509427 -0.37205315 -0.3355152 0.9443228 1.7174597 1.3241686 1.3130068 -0.093160234 -0.5070003 0.5974416 0.9546766 2.1833494 1.7385509 2.3105578 -0.8968241 -1.6640317 -0.344759 0.20935118 0.90511656 2.255342 -0.26517218 -0.34750357 0.26628017 -1.1676532 1.8782988 -1.5611601 0.5944143 2.932773 -2.1495943 -0.5523487 0.35249904 0.6015906 3.092577 -3.046604 -0.7641783 -1.6588484 2.0878472 -1.6153684 1.6538033 0.8839798 0.71796954 -0.8435726 0.21410114 1.3978524 -2.1234405 1.6161144 0.9330792 -3.5298305 -1.4575012 -0.18208797 -1.1421727 0.78698575 -1.2596941 4.495489 1.1644307 -2.0424109 -0.88096166 -0.67589676 1.5581962 2.7047265 1.3922471 -0.023414984 1.7632425 1.1884582 -2.4286976 1.1306245 -2.293632 -1.4104682 1.2713605 0.34180138 -2.0895796 0.81466925 0.048284374 0.49327224 0.5372637 1.6817814 0.05402407 2.6828654 -2.1948435 1.350312 0.34499925 -2.7220864 -0.907594 4.3337994 4.6228156 -0.99201703 -2.6713169 0.8478971 0.6241505 -0.77205473 1.0269188 0.5516692 0.12243339 4.3828707 -1.15708 -1.2003423 0.74714017 3.7557983 1.1020054 1.8027229 -1.2545487 4.4802003 -3.34479 -0.15314837 -4.308529 -1.9239751 -0.23987712 1.9267389 1.9464723	D-threitol is the D-enantiomer of threitol. It has a role as a human metabolite. It is an enantiomer of a L-threitol.
129626786	-0.09998886 5.0911975 2.76779 -1.221299 -0.08862279 -11.511828 1.0388002 1.8321042 5.776525 3.6867454 2.3938944 -3.1670702 -5.038375 2.4548593 1.8338544 -2.5539858 2.1361115 -4.311753 -11.586902 6.076768 -5.26208 -9.531609 -7.7049255 -2.8849301 -5.4822497 0.91171336 1.7398678 3.334301 -0.29928744 -4.2159505 0.27000612 -1.729036 1.5739577 5.015253 8.999576 1.8263152 -1.3987072 5.6219625 1.0125859 0.42588174 -6.4079914 2.581306 -1.0258791 -0.7531099 -3.1367974 1.5366919 1.3512994 2.6762931 -1.7744848 8.492856 6.9902644 -2.4376326 6.239467 1.9894111 9.00434 -1.1625137 -1.1400813 3.8774295 -3.5814478 -2.4494798 3.742942 -4.0571923 1.9504297 2.959272 -2.4496648 1.6148139 3.2323337 1.3897898 0.76801145 -3.993673 0.92760104 3.417461 -8.006865 1.417506 -0.7625073 -2.7353132 -10.452927 4.6631913 0.1794734 1.0004652 -5.1877794 -5.6521363 -3.8022187 0.41338924 2.3762317 -1.7471132 6.514159 2.4809034 5.145572 -0.8877241 -1.2935578 0.57738966 0.5172887 1.8857032 -2.94349 -0.52467114 7.5266085 0.93244636 1.0257505 -1.6106358 6.351837 0.8972572 -7.5599713 -1.4342189 1.7258939 0.13265252 -1.5675203 -0.41420817 2.775618 4.4208508 -6.328774 1.0228276 0.81088084 -0.18727608 8.905586 -3.538285 -1.6677499 1.42589 5.66261 4.0000954 6.415739 0.8282271 -8.909573 -1.1628356 4.013558 -9.630162 9.695908 6.050413 -5.0108814 5.7979274 1.2389783 3.4153142 -8.20468 9.06817 11.094483 1.9185932 5.011187 -2.1662974 10.74957 7.1707196 -2.6030042 -0.49826372 0.67790276 3.8211505 12.265627 -6.344673 -2.844775 10.70571 -6.8416147 1.1883086 5.021994 2.447189 -7.5284586 0.5890556 1.0927762 2.680471 9.779886 6.4908137 10.691448 -2.4848046 -9.348904 1.712711 -6.5610776 -1.6546675 3.352863 -3.4218051 13.526351 4.148549 -8.355971 0.4879834 5.3177824 7.4120607 5.096923 -1.5738492 -1.7826937 -1.1713661 9.442517 7.816393 1.2565438 -1.8778796 -4.810343 1.4839921 -5.402504 -0.26089656 0.32429606 -2.0252516 1.4094467 -3.3937445 2.1863322 0.084655076 4.1448984 4.8136973 2.147964 2.588739 -1.9718151 3.0467706 2.37253 0.463077 -1.047227 0.69103116 -2.8985624 -2.1772301 4.234153 8.287564 2.818117 0.8330567 0.029919505 1.3940725 2.2772193 5.79743 0.7414592 -1.4205966 -3.6913164 -1.089403 -2.8170416 3.2693164 -1.3327742 0.93890256 4.777298 -1.3196144 -1.9890741 -0.5386833 -2.058375 5.3490763 -2.462628 -5.741557 -3.7532248 1.5191433 0.49253437 2.0867364 -1.2186935 2.5931873 0.056800783 0.6525533 -0.4143699 0.1557236 6.022392 -2.0703442 -6.0307775 -3.1754105 0.16695255 0.06877878 -0.49636477 -3.0866535 5.906074 0.8997618 0.32783613 -1.8856137 -0.45002818 -1.000261 2.7188838 1.4548575 -1.9336047 2.261128 2.5295107 4.225229 0.25608474 -7.6179576 -2.372509 1.08877 -2.1851566 -2.7588286 1.7912421 -1.1991911 2.0200284 -2.1648953 2.7671883 2.5085964 5.614431 -2.1775227 0.49192744 1.7075866 3.212681 -0.6839744 8.435029 7.07638 -0.4454704 -5.7107615 3.2262626 4.27268 1.197567 -2.1116924 -0.30923393 -0.2686466 5.2361445 -5.7057004 -1.5382323 -2.4892251 5.091035 1.1626812 5.212679 -2.9249377 8.309846 -2.2218177 2.1780477 -7.9932327 -2.9149175 0.30355775 5.252147 3.5031054	N-acetyl-alpha-D-hexosamine 1-phosphate(2-) is an N-acetyl-D-hexosamine 1-phosphate(2-) in which the anomeric centre has alpha-configuration. It is a conjugate base of a N-Acetyl-alpha-D-hexosamine 1-phosphate.
556998	2.7373493 -0.0012164116 0.166289 -0.45517507 -3.8294375 -1.4715098 -0.9302348 0.2660927 1.2974292 4.4923606 0.9860046 0.4068542 -1.087574 5.4808526 1.0170976 1.4114794 7.8488193 -0.9017517 -6.0492744 2.0013251 -3.279556 -4.0917087 -1.7679325 -2.493043 -4.5982275 -0.27239978 1.263809 7.761796 -0.6326965 -0.8197509 0.9313136 1.5652008 1.0565053 4.4839945 5.8320217 0.2344569 1.4819926 1.2699351 -2.5108314 -0.09366001 -2.8389795 1.0588176 3.8808234 -1.0035076 -0.5559567 -0.9954171 3.0158088 -0.29938072 -0.241075 4.2562275 2.4281764 -1.8265437 4.134702 -1.2339921 2.5037937 4.49566 -0.49046096 2.4403617 -1.115327 -0.87193555 3.7224603 -3.4586325 1.102336 5.812057 -0.8610571 -2.3762672 1.4701484 1.6354284 1.9237702 -2.296485 -2.2290149 3.0183568 -4.0974007 1.8695676 2.0093167 -1.288079 -2.622917 3.6988218 2.259692 0.35791048 -2.7237077 0.030477852 1.4215572 3.159483 1.699871 -3.6001008 3.6804378 -1.6643927 5.058068 -1.9562398 0.59861 -1.4521378 0.080740765 1.240882 -0.8410206 2.7315135 0.7569788 2.2429771 0.9427987 -0.9369457 1.7516392 -1.5501488 -1.8942039 -0.02276102 3.76951 1.6101353 -4.465621 0.37177944 -0.091747135 4.5925875 -4.2398863 -0.8689095 0.87363863 -2.0557806 2.233084 -3.3745332 -0.42646968 1.1392467 3.0803835 2.2132597 0.0024192184 0.9853187 -1.1272148 -1.1266085 0.97685575 -5.3651066 4.3646626 2.1008725 -2.9577742 5.3789353 0.5898485 0.32962966 -5.895009 2.5228162 4.267407 0.54293233 2.2883978 2.6111991 3.5556228 3.7232585 -4.2215376 -0.9157893 0.49745634 2.1392746 2.766481 -3.086982 -3.5532155 4.8970265 -4.438166 1.5319006 -0.62315404 -0.82409084 -4.2056 2.6470163 0.5042073 -0.26754206 2.2617974 2.5443711 4.1706123 -2.2238023 -3.5076463 0.619936 -3.8811812 -1.6844622 -4.777807 0.20787364 5.799509 3.8348012 -2.728929 -2.1304512 1.7518097 3.896762 0.6185093 0.3611663 -0.41093072 -1.9739696 1.8209052 5.1876807 -1.3127728 2.306786 0.70091975 -0.009301245 -2.058761 1.5287619 0.9026956 -1.8082803 0.6132567 -1.3820106 0.11181313 0.55990815 2.1572008 1.8815821 2.106926 -1.9329982 3.0449166 3.661106 0.3407563 -1.7822553 0.921918 2.8034635 2.0458808 0.55897075 2.564967 2.296417 -0.10621822 2.1662552 -0.63804996 -0.8436277 0.5229515 2.0108914 3.0168808 0.42571032 -2.738275 -0.23359786 0.17945172 3.0948148 0.357238 -0.5219068 -0.118296504 0.26281074 2.0530505 -3.0262167 -0.33501154 0.5872934 -1.1019286 -3.8718734 -2.6115127 0.99305046 1.3175164 0.60877275 0.80611193 -0.17596202 2.2194645 1.6056117 -0.33951122 1.104161 2.1094928 0.8960234 -0.70944285 -3.729028 -1.5938127 0.12747864 -0.36421952 0.3138328 -0.31177342 1.8785414 -0.023718216 0.5711493 -1.5776091 -2.1052527 1.8092827 2.8175657 0.9842648 2.8095803 -0.40060934 2.2732542 1.1713558 -3.4943376 -0.6878183 1.9577179 -3.6479204 2.7796443 -2.4246304 -1.078377 -2.3837187 -1.6218358 1.4269682 -1.2168914 3.4662993 1.3661357 -0.59613043 -1.5505106 -0.92682314 0.3920585 4.094868 -1.347681 -2.453585 -1.1461731 -1.1277813 -1.0877515 -3.8988109 -1.7721019 -2.1272428 -0.07980728 0.12350728 -4.865434 -4.908992 -2.8715293 4.655004 2.667583 1.1615076 -2.0285301 7.7831335 -1.6955774 -2.0291538 -6.7637405 0.27582672 1.360805 1.0534163 1.5394875	P-menthane-3,8-diol is a p-menthane monoterpenoid in which p-menthane carries hydroxy groups at C-3 and C-8. It derives from a hydride of a p-menthane.
16722143	2.832688 5.1966534 -3.8144352 3.9750087 -2.504568 0.86565274 -0.72871447 -3.4169767 2.3314905 4.251841 4.0256457 -3.8015454 -3.3702397 3.9515336 -0.64544106 -7.181261 0.33165762 -2.297215 -7.210654 4.9213696 -2.3409362 3.1792328 -6.492969 5.7999897 -4.509908 1.0190004 -3.8000395 -2.5433664 2.101445 -2.9980648 1.294657 -1.3929963 4.3611174 4.9249377 5.6553955 -2.791232 1.4300019 5.9302516 2.2294106 3.4729056 -3.6909842 -2.5938852 -5.0155253 1.227127 1.1519121 1.9996343 4.870821 -8.5533905 -6.46104 -4.094895 5.0009975 -0.16277197 6.667104 3.515326 5.6926694 6.9448433 -2.509367 2.188824 -5.0328426 -2.1753461 10.12977 -5.927642 0.9434541 3.2187436 -0.9925408 1.9079442 1.9270238 6.740308 -4.6007905 1.154896 0.41979665 -4.443157 -6.882216 -1.1062655 2.7782116 -2.9407148 2.4499006 0.5520716 7.7705154 3.4183302 0.089545846 -4.433193 -5.379346 5.1482186 -2.6579647 -8.049781 5.297863 4.584297 5.1009264 3.1616712 -0.8745857 -3.9763105 -4.190882 -2.1978993 -7.7012672 3.8006785 7.6871595 -1.9407128 2.4686995 1.2881341 8.389286 -3.6022153 -7.8760247 1.3763576 1.633689 0.33442003 4.235137 7.721488 2.198799 -1.7225181 -3.6800528 7.8077607 8.156958 -1.5913272 6.117338 1.6485167 -5.3850923 -7.1520214 0.42927068 1.1211699 4.564335 -2.8488235 -7.0685253 -0.16901557 -1.9886434 -1.9143125 4.1392612 1.4231974 -3.4007015 4.560791 -2.6739876 2.4189925 -2.3378704 0.14546034 5.8449917 -2.337724 10.033547 -1.1876575 2.020129 -0.94682676 -1.0140246 1.0661181 4.2641106 0.15600115 4.8826885 1.2179146 -4.182925 6.8617525 -0.9504927 -2.0333228 1.932211 -5.2490606 -5.6994414 1.3995624 -2.4700978 1.5686171 8.007941 3.2934852 -2.2599034 4.7818294 1.9597696 -1.1303288 -5.972164 3.0719306 4.9083195 -3.3681493 11.130349 2.9486537 -3.1731758 -1.3986744 1.5533888 -0.9105608 4.232603 -1.8235018 1.0346941 1.0005127 6.3105016 2.2349448 2.0882695 0.814312 -4.155889 1.3963884 -2.474569 -6.9551163 0.40115646 2.298481 -5.3519354 2.149612 10.20326 -2.2518895 5.309859 5.310511 -1.8797884 3.7354274 -2.7147107 2.8783884 7.4338107 -1.7489324 3.4422653 3.4950292 -1.569311 -3.6344147 1.5677439 9.444252 2.412397 -1.6818845 3.473664 -0.43499166 4.7301784 7.731126 -3.6028924 5.1920443 0.70326996 -0.91719055 3.4382577 1.3309565 -1.4775181 5.7571154 0.24485223 0.34187275 -0.037205264 -14.456591 2.1883059 4.0681505 -1.9628323 -8.326037 -0.7226799 -6.144852 6.61703 0.4481342 6.058086 6.003777 4.5483737 7.7931557 3.0046444 1.7774097 -1.3558743 3.8824818 -3.1559358 -1.9529339 3.5225382 -8.674473 -9.46274 4.6896157 -0.00037728995 -4.2497745 3.8938584 0.3192226 -8.543525 -5.144003 1.5102559 4.430157 5.4471135 11.886556 2.046085 3.809739 0.17836927 -5.987441 2.9944527 0.8605427 0.42556638 1.5917127 4.143529 1.1074201 1.2618334 -5.4925876 0.8587091 0.04002722 5.2315726 3.2540412 4.4958186 2.1572084 4.1980143 2.4115765 10.408043 -2.5207007 5.7589393 4.3110976 -3.2315128 1.3955233 -1.8994174 -6.548362 -6.957195 6.356081 8.560865 -8.321221 -6.598159 -0.670877 -1.8150326 2.9540644 7.0620146 -8.293672 11.91484 -6.448013 1.0244684 -9.958817 -4.9593015 4.048619 10.544542 -3.5067072	Disodium tetraborate octahydrate is a hydrate that is the octahydrate form of disodium tetraborate. It is a hydrate and a mineral. It contains a disodium tetraborate.
11311691	-0.26768267 5.611681 1.1075368 -4.3044915 -0.6384236 -7.993375 -5.104216 1.0077062 -2.2119327 2.7461593 9.273743 -6.2387915 1.8416376 4.8273687 3.6445577 -0.6641599 2.4813714 0.63469994 -10.192469 5.3483095 -3.1313806 -3.6522534 0.5008392 -6.6236086 -2.3218017 -0.6549933 2.0411754 7.927308 -2.5962424 -3.5086935 1.1996783 -2.8709378 -0.11386396 3.3222601 4.187951 3.7433095 1.1135699 4.068844 0.6240084 0.053954728 -1.3783913 1.8302511 -1.2742317 -5.0521936 0.1981617 -2.1971078 3.0092208 -0.9086447 0.051591024 5.0132475 5.9252734 0.84817624 1.2985015 1.9825991 0.6573817 -0.34360567 -2.057752 0.5540104 -1.2826478 -1.9814407 -2.0962849 -2.4714408 0.19573215 4.6372657 -0.42501348 -0.16723496 2.326412 -0.8446234 1.7987199 0.8364414 2.181772 1.1261376 -2.9750998 1.7148179 -3.4877298 -1.9560438 -7.148089 7.891641 5.0088243 6.610914 -1.8228645 -2.99728 -0.20932737 1.2993914 1.7542214 -2.243185 -1.4656799 -0.080345556 9.263578 -2.6423078 -0.98955184 -3.519504 1.1967282 0.8112683 1.5560565 0.67947125 2.0113015 -0.60104084 -3.0678866 0.6258553 2.8220153 -3.0866082 -4.8023334 -2.748758 0.21485929 1.567137 -0.97499174 -3.096077 1.6710575 1.124257 -2.1873999 -2.7389953 -5.458732 -2.4864976 5.6173205 -1.8252146 -1.2478578 3.2419324 1.7748423 4.0652494 4.4851823 -0.24769132 -3.1298044 -1.744453 5.0295053 -7.377395 5.2506213 6.263157 -3.424518 2.6014616 2.4890332 -0.114421874 -6.742798 1.862573 6.8389397 2.8162549 -1.3873286 -2.1928818 6.5168357 4.5445647 -3.0431418 0.021856248 -0.9281467 2.6283228 8.953062 -9.84445 -2.0659149 3.5127463 -3.9728365 1.6626574 4.4382014 -1.0946515 -8.815823 2.8673992 -0.9394367 2.7482383 3.9952188 3.2160552 5.4685287 -5.209115 -5.501675 0.5145854 -0.5745907 -3.0410702 7.078609 -1.4676956 8.808972 4.7907705 -3.7118835 -0.030887019 1.7349876 5.0957994 3.3649788 -0.3804157 0.07177961 -0.4323703 6.729467 3.2728212 -4.942022 -1.7877622 2.646007 -1.7842923 -7.4138947 -1.3902084 3.042616 -0.81647015 -3.8868444 1.525993 -0.008517828 1.6935308 3.5946581 2.4619243 1.5530262 -0.03480524 -1.1171407 1.5483546 5.6086555 -0.5517529 1.149378 0.32290304 0.5280473 -2.9636002 2.5756962 3.5185437 0.8894337 -1.853471 -0.7598822 -1.9773645 3.6440449 1.7019362 -0.89954036 2.7079031 1.8640982 -2.3307188 1.655299 1.2372619 -1.6600653 0.52438724 3.029292 -2.4445686 1.914073 -0.7203657 -5.017748 2.4194894 -7.0354295 0.15139893 1.1958704 1.969121 -0.61067516 -0.24740005 3.530519 7.2448816 0.033735543 -3.6041563 -1.1749841 -1.240144 0.66212314 -0.15702155 -4.2572346 -3.000264 0.25289062 -1.9897757 0.22233076 -1.9051325 3.683574 0.6970178 -1.4435959 -0.37242725 -2.1811929 2.9630613 2.1036618 4.585355 1.8187597 0.45908841 -1.6333637 -2.5598028 2.73239 -4.7825103 -0.4412347 -2.2871737 -0.045189798 -5.281594 -2.849425 -0.18628114 -2.4055223 0.88845 1.2691073 0.5476544 1.9876021 -0.15455711 1.0145974 -2.4613068 -0.24335642 4.4571495 5.8026094 2.5270252 1.2720749 1.7478621 3.0753877 0.3024807 -6.2844024 -1.436844 -3.5366542 3.8410358 5.647306 -1.9006349 3.2863019 -0.6050533 4.526787 1.7728289 1.933212 0.5913937 6.154055 -2.5581448 1.9555997 -5.256515 -0.036459334 -1.2343355 3.1584291 4.6839266	1-feruloyl-sn-glycerol is an enoate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with the 1-hydroxy group of glycerol. It has a role as an ultraviolet filter, an antioxidant and a plant metabolite. It is an enoate ester, a member of phenols, an aromatic ether and a 1-monoglyceride. It derives from a ferulic acid and a glycerol.
15431726	-0.81401885 4.7733107 -1.120404 -8.927246 0.38079312 -10.013428 0.070887804 6.64666 -4.103185 1.2918832 2.3061388 -9.748251 -0.6615753 -4.269395 -3.8996954 -5.3776507 -0.53444165 -0.5200536 -9.249761 4.4697747 -7.5062532 -7.2520604 -4.0554566 -9.750778 -2.8303885 4.4435053 4.162425 3.9307098 -5.5176244 -8.957919 -0.93737406 -3.951445 2.6327667 8.928222 3.4648445 6.4341307 -2.7868662 8.066741 0.5933832 11.656262 -3.6231656 -0.9071605 -1.8652914 -0.9325981 -13.157294 1.1690978 -1.929243 4.727348 -3.797492 7.4428515 5.028177 3.1814892 1.3628838 6.737664 5.897209 -1.3478972 4.557266 0.6929344 0.7339456 -3.9752028 -1.0287505 -6.5269 8.840742 7.4919868 -6.0672607 4.952473 5.101253 2.7317064 1.2962478 1.5073848 2.823016 6.3554463 -8.151816 1.6505239 -5.076025 -1.4119492 -4.9022784 0.757401 1.6211195 6.717977 -9.960395 -6.6003656 -2.4741025 7.295232 5.8967714 -4.490886 -0.17057018 7.1703486 7.4062457 -0.44251674 -1.1912894 2.7023253 -0.26887357 5.3420916 -1.0423138 0.79575336 1.040593 -2.8294945 -3.0669787 3.604211 3.537447 3.700286 -5.652215 -5.790062 -2.6422672 -1.8054008 -3.348002 0.76157707 -0.042348392 7.314815 -6.693619 -2.4962182 -7.9026017 0.8962327 0.6208482 -3.1990654 2.8175642 5.8515205 3.1858635 8.150568 4.607841 0.9427876 -7.6633415 -1.6701035 2.8120978 -7.9456477 10.426962 11.803852 -2.4847627 2.7560844 11.809248 -0.15946783 -5.8692584 6.8854265 8.042706 -2.2945845 -2.260845 0.2142047 17.368013 -0.92753685 -2.36045 -1.6527097 2.9326398 8.410083 11.418358 -13.893966 -5.015823 8.113504 -8.346438 1.8736316 3.7800517 -1.0139968 -6.550377 3.393537 -1.8409271 2.3047876 11.039033 6.919989 10.498848 -2.562548 -12.845567 0.9761368 -4.679294 -7.3292665 2.9053237 -7.908625 13.440652 5.352999 -5.691743 2.1046877 -0.43923447 6.097134 2.9178889 0.9203603 -0.83807003 -3.4104767 16.228504 10.174283 -12.386463 -14.5435 7.038694 -3.7856357 -7.4864316 3.7074955 9.023004 6.0768437 -3.4217205 0.18701687 5.34126 7.283936 9.716918 9.772596 2.1803896 -5.4056396 -4.204662 2.6835828 3.8825896 5.5736027 3.1003184 -2.8343196 -9.018905 -3.5386176 3.066959 6.47793 -0.7686003 -4.5746937 5.189658 3.5622842 5.2309537 4.9163957 0.9952642 2.1507745 1.3176403 -4.823446 4.912318 1.6818223 -9.690991 -2.314152 7.5087886 -0.12209262 -1.2214451 5.8951516 -6.6405344 6.435357 -14.012957 0.56651884 -4.997563 4.7115498 -8.216778 6.160968 0.16648322 2.616125 -9.768484 -4.3650017 2.1919615 3.4847178 8.479939 -0.080468774 -2.745191 0.3887927 2.9668117 0.42054793 -1.2114809 -0.15856951 3.673777 -5.7191896 -0.25714588 -1.7625953 -5.593654 2.9083834 10.14257 2.647227 -2.7484646 4.8896356 -2.9535291 -0.35232583 10.340864 -6.4859996 0.8695359 -2.1250885 2.1870866 -8.66524 -1.0906961 -0.9495553 3.3116655 1.0581709 5.6933236 1.3263142 7.488225 -5.687054 -4.6789246 1.5474509 5.992886 5.5532775 7.400346 1.9121457 -3.3457952 -1.2784816 -2.9066172 -2.1813598 -7.5105987 -0.12179163 1.5356195 0.029638544 8.53302 -1.592511 1.0252863 1.1953412 5.66968 -0.91715425 13.064192 -2.7034006 7.2131467 -3.6040893 -1.653883 -9.341928 3.132139 0.03503406 7.353847 5.3649154	Lys-Glu-Glu is a tripeptide composed of one L-lysine and two L-glutamic acid units joined by peptide linkages. It derives from a L-lysine and a L-glutamic acid.
46224551	-3.3353236 8.039682 4.221552 -3.5769174 -1.5179183 -20.84648 4.315667 -0.3251629 8.552747 5.462135 2.9490702 -6.8559036 -7.57087 3.5702035 5.013702 -4.193934 3.8219101 -9.81378 -23.39251 11.7460165 -8.958441 -16.555634 -11.651599 -5.7347007 -10.169729 4.1909175 4.686935 5.1179705 0.71852726 -9.2422 -0.30561218 -3.2215905 3.871509 11.688164 16.44215 2.3288379 -5.2131124 8.686048 5.0764203 5.355561 -11.008787 1.2768629 -1.8969545 2.3365948 -6.27543 2.1056259 1.7348281 5.8645425 -6.1281533 19.373978 11.464009 -1.5532728 9.997432 4.0489197 17.750895 1.3041658 -1.9979109 10.2822075 -3.4313993 -2.389599 6.1170716 -8.510022 3.90274 4.6760845 -9.588334 3.516106 6.054528 5.360484 -3.6221902 -7.176075 1.7885007 5.9304414 -12.913491 2.2161329 -2.4855492 -6.369644 -16.623806 6.9034033 0.2906874 3.216364 -11.920938 -9.863524 -7.445822 5.3573046 6.224746 -3.9259121 7.8828363 3.9211192 7.866154 -0.58358425 -1.0444583 -1.0361224 -1.7520651 6.0526342 -2.2649722 -2.4542873 11.356271 1.6182226 -2.247341 -2.3434494 10.451347 0.8464458 -14.01134 -1.7183065 8.833164 0.2701416 -2.4492712 3.2589543 1.9434724 6.669789 -11.04146 4.0989866 2.545069 -0.46947455 11.949769 -8.253234 -3.0290265 5.108142 10.256324 8.940503 9.161483 0.49770123 -11.941631 -4.613353 6.6717215 -17.789095 17.60514 10.980428 -11.816265 9.112319 2.819993 5.4083433 -13.15157 15.845464 20.397238 1.8911918 4.771331 -6.5466795 18.834435 11.650813 -6.158604 0.33230358 5.463062 6.397438 23.67972 -8.96213 -8.478425 16.689873 -11.820388 0.89970684 8.704733 3.109499 -10.143906 4.5858707 0.9872513 4.049121 18.33422 8.394837 17.714533 -5.5506186 -18.905863 2.3136525 -9.10702 -0.7542037 6.004008 -6.9925246 28.826174 8.350687 -12.516088 -0.5968659 6.208981 11.203097 7.959276 -0.9427495 -1.0710074 -0.40148324 16.19209 14.881704 -5.1054325 -5.1427426 -8.050194 1.0792538 -10.271349 1.432232 0.58801466 -2.0193408 0.7535603 -6.418173 4.85289 0.70372367 9.835074 8.629859 4.20392 3.2063894 -1.645853 7.217206 4.34969 1.9138392 3.0190763 -0.16061974 -1.0570652 -4.269479 7.260164 14.486899 2.9545915 -1.5519526 0.5399107 2.2223878 3.670586 8.957411 1.6309637 0.708527 -5.2406487 -1.7163687 -1.3074441 7.9533343 -6.7350087 2.0032775 6.4540925 -3.3441744 0.37901118 -0.85107255 -1.8566741 9.960697 -6.301318 -9.190122 -7.064208 2.294985 1.9064015 5.3487363 1.0066173 4.06304 -0.7837034 2.0640604 -0.84918654 1.7972984 8.727624 -0.83085275 -10.037879 -4.7655563 -0.3632286 -2.5609133 -2.3259437 -2.7381527 7.7074876 0.69169044 2.448175 -6.36289 -5.4114017 -0.74554557 5.347784 4.2215056 -4.0416784 8.903191 4.6601896 8.115307 3.0146518 -13.770122 -3.392433 3.1265185 -4.6588264 -6.634859 0.44276822 -0.47929245 2.3659084 -3.0476305 9.190798 7.5771875 13.878616 -2.7245777 0.42146724 1.6784455 3.1702597 5.752813 16.31179 10.999964 0.0539435 -4.305917 6.2566404 4.660335 -0.40731794 -3.3496335 0.10140616 1.560185 13.633652 -7.9417167 -5.4304743 -2.0408232 10.872923 4.5211596 11.173699 -6.393433 16.856092 -3.5733988 3.3826811 -15.056743 -1.7508643 -2.2348032 12.15053 1.8463742	Arseno-mycothiol(2-) is the dianion resulting from the removal of both protons from the arsenate group of arseno-mycothiol. It is a conjugate base of an arseno-mycothiol(1-).
92346	-2.498755 3.311237 -2.2554245 -2.5246518 2.3100863 -5.5017614 -7.1219797 1.2759025 -3.0655756 -0.8206076 4.6885037 -4.501627 0.5069152 5.3098903 3.2716844 0.4110164 1.6293147 0.7407415 -8.408481 3.6790547 -4.2135983 -2.5944645 1.7603463 -5.014312 1.8301461 -0.04810431 -2.2082744 4.811564 -0.8656554 -2.739935 -2.2722528 -1.709873 4.6052766 3.3679903 -1.301923 4.7723923 1.8506472 0.5235675 0.79449654 -1.4408202 -2.8089027 -0.1256618 2.1054955 -5.111637 -0.69662905 -2.7164843 6.897757 -5.029793 -0.33950666 3.405175 4.528001 0.7823527 4.25588 2.3152962 -1.2374221 2.3319504 -5.086579 -3.7574267 -4.482926 0.1397166 -1.6208243 0.7627706 -0.34662 1.6914229 -0.65386075 1.3717879 -0.0038354397 1.7005478 -2.8363914 3.805368 2.193722 3.789202 0.8270828 -0.33959216 -1.7544818 -1.7704337 -1.8980693 5.6442842 6.76998 6.0189185 3.0716727 -2.802102 0.5038907 -1.4168553 -1.2361104 -1.0019422 0.49494043 -1.1244843 7.274957 -1.2580727 -0.73765725 -6.7859797 -0.43703336 1.1698185 1.2377347 1.6917617 -2.0952177 1.3843982 -6.6016974 0.7406762 -0.5424481 -3.243932 -5.1301103 -2.2871633 3.5724092 1.0878196 -0.7238651 -2.668161 1.4016299 0.6207883 -2.2467635 -4.907082 -2.21907 -2.6672986 4.4515457 -3.3525074 3.1008449 0.79349506 -0.5349282 3.89233 1.6399598 -3.1862822 -3.776894 -1.4134246 5.8468685 -3.1623845 2.3005297 3.7330153 -0.15053642 -0.25998083 2.7707236 -0.6500993 -6.336546 1.5784068 5.9305115 4.2390766 -2.0383945 -3.531095 1.2999432 3.2052433 -0.65258026 -0.1753254 -0.42939436 1.3449017 6.7705235 -6.949546 -2.1746464 1.015539 -5.290793 0.6572128 7.5983195 -4.183084 -8.354095 1.3839563 -0.42215264 0.6780186 4.2179904 -1.0718694 -2.370729 -5.956276 0.57799256 -1.2841033 -3.5004802 -1.5985582 4.3344564 -2.782267 9.370383 2.8032093 -2.137148 -2.8708022 -1.6770923 -0.7364247 5.983481 -2.3733342 3.6361403 -4.0152035 2.839268 -2.6395593 -4.171551 1.1606536 5.3452396 0.5537778 -5.1781783 -2.6061163 4.2128515 0.7341696 -6.6087866 2.7954235 -2.2118678 0.20922194 7.0053 -1.2567018 -0.4915176 -1.3563163 -5.645866 -2.506037 3.1909654 -2.584392 -1.8494923 -2.039744 3.1526947 -8.45605 2.601003 0.722998 0.6248651 0.75367343 -1.5741361 -1.8652645 4.7496862 0.606201 -2.8536928 7.284858 2.3607585 1.073364 4.6879745 0.49492976 -2.2498536 1.3678777 -1.8992925 -2.3016474 3.3836432 -8.436742 -4.9793987 -2.891316 -3.9903224 0.53949463 5.3239465 -5.6069117 2.0232275 -3.7976875 3.2353 7.6734195 3.6025133 -1.2267056 -2.6817977 0.17012717 -1.2666714 1.0390054 0.09003435 1.000259 -0.4221097 -5.3645935 -2.4577732 2.680199 -1.9215884 -2.5941603 4.4309354 0.03329388 -4.2860856 0.9560473 0.75934446 4.844386 3.1764903 -1.8517451 -3.7116401 -1.728708 3.4403749 -1.4152089 0.8630091 -5.7236595 -0.6634209 -0.9753626 -4.7137957 4.339435 -6.7203393 -2.17071 -1.6966511 0.64189786 0.24172282 4.087578 2.2014935 -2.8201046 0.35682535 7.8052745 8.723456 -4.553995 2.7921374 5.5556364 -1.0458988 -0.3646257 -6.723939 -6.55452 -3.2987893 5.9247627 1.7684506 -0.6654102 3.779518 -1.3137709 3.5748022 -0.75422704 0.40348256 3.0123243 3.078489 -3.5124717 3.5197601 -1.2396822 2.1375632 1.4777676 0.00207147 2.5255313	2',5'-dichlorobiphenyl-3-ol is an member of the class of hydroxybiphenyls formed formally by chlorination of biphenyl-3-ol at C-2' and -5'. It is a dichlorobenzene and a member of hydroxybiphenyls. It derives from a biphenyl-3-ol.
24778570	5.771886 9.265423 4.1369348 -10.634771 7.0482717 -9.901173 -4.369912 9.934489 -7.289939 5.7327156 12.688361 -13.338922 2.796922 -1.3816193 -2.2589571 -8.625609 -3.0463955 8.892303 -19.278002 0.30248186 -9.464503 -8.47417 -0.44330114 -18.501835 -7.6111975 12.13576 -1.0831006 15.940914 -10.5732155 -12.196867 0.5866709 -9.393711 -3.3288567 9.264706 12.707154 10.347682 -7.524528 26.030071 -2.4060628 11.222148 -6.5899334 -12.352002 -3.4399958 -7.030302 -19.038294 0.72681963 -0.363729 3.6932795 -0.71256435 7.6235967 15.136917 3.561225 11.231743 6.84773 11.56715 -13.117208 2.8776994 -3.520413 -2.8227985 -6.962613 -2.187141 -18.311918 4.2227783 20.454575 8.369542 2.979178 0.6322206 -3.9795122 9.049014 -3.8118021 -1.2750946 -0.21661162 -10.269555 11.193552 -2.571803 2.3814886 -7.5070333 9.881501 2.5850177 5.7480445 -10.41475 -3.124303 -0.8658173 9.999855 2.6430004 -0.4664135 9.180072 7.9846683 21.502937 -9.03665 1.6315672 10.084884 10.761439 -2.5480132 -2.1676106 0.46907324 8.405017 -1.4273462 11.4185295 12.0509615 10.399098 8.280282 -6.8580985 -1.0270554 -18.862986 6.577299 3.6790707 -3.363038 6.9184976 19.061697 -10.099048 6.232226 -16.09601 -2.2465644 6.2299466 5.2983017 -3.1825361 5.4458394 10.070124 13.305514 21.121864 3.982228 -14.331319 -0.81050074 6.9758725 -30.864035 17.24442 21.462456 3.9765105 14.367433 18.943224 -11.710999 -8.90857 8.999372 13.315786 -0.5237997 8.988258 5.6253867 24.676506 1.7795283 -11.538367 2.4024541 -0.7858815 7.4760976 22.059921 -25.595388 -5.257459 21.313698 -14.947814 2.9458184 7.8961434 1.4125171 -15.815107 3.3179808 -9.576216 8.506481 10.200332 20.173658 27.455256 -2.5220346 -17.18407 6.2643065 -12.654645 -13.299197 14.673056 -1.0993484 11.389383 17.413754 -10.227746 13.618024 12.367069 18.646248 -1.305055 3.0836892 -4.2537103 -2.1196244 28.263779 9.136823 -18.289865 -21.965094 2.7126389 3.5013273 -9.49274 -2.186771 12.292048 7.406832 -5.9006643 3.626533 7.1518035 13.502311 7.441152 24.824734 -3.2019434 -2.133588 -1.4086665 -0.0072882175 2.2405322 12.12751 6.092714 3.1494534 -14.616381 -3.208712 6.050051 6.8938975 5.841942 -8.686626 1.7234383 0.609 2.0706942 5.017117 -8.830021 -3.2305658 6.5468645 -13.9811735 -2.7046998 1.1482577 -10.425136 0.15372342 18.809544 -4.51654 -6.11397 9.933663 -10.298859 7.0650544 -29.69162 0.36158633 -9.399572 0.5227909 -8.460405 10.221729 4.1100016 6.7764187 -9.763397 -11.090038 4.076417 2.0866067 21.458416 -0.7511126 -9.465303 1.1765571 -0.5635761 -2.6439772 6.7543817 -6.4873476 7.344951 3.878647 3.8051038 -2.6293616 -4.4578505 11.352599 7.9222283 1.5240489 -0.1384157 0.8712001 2.48587 -3.0834975 8.985244 -13.244491 -10.420263 -8.057851 5.560447 -9.912841 -0.27345264 -9.959871 14.980725 -0.8761256 0.27164787 -10.793265 12.477313 -6.307882 -9.161023 -4.480675 7.077721 3.4819093 5.9871173 19.78011 -6.4890027 -11.147554 11.621771 -6.6304517 -5.084866 -4.5023203 -7.881922 -3.1252456 14.577862 5.9560876 5.876848 -4.751129 9.152993 6.1599393 16.841541 6.040821 11.603656 -3.4126463 9.715634 -14.201995 3.5336773 3.1957164 7.945 10.857877	1-lauroyl-2-palmitoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 28:0 in which the two acyl substituents at positions 1 and 2 are specified as lauroyl and palmitoyl respectively. It is a phosphatidylcholine 28:0, a dodecanoate ester and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine.
15642160	-0.7030866 1.3869913 -1.5028838 -0.19980393 -2.5915174 -2.6502268 0.25864008 0.11147506 -0.3627159 1.6493427 0.86246705 -1.2253095 0.64716464 -0.6021043 1.0360994 -0.945359 0.7216408 -1.1583111 -3.123622 1.1446178 0.009675859 -2.3322797 -0.96097416 -2.7045815 -1.4643923 -0.64414954 0.83081555 2.6153872 -0.63043004 -2.9004653 -0.99144024 -0.3566703 1.0894182 2.351699 1.6271533 2.3285222 -0.3830865 1.3442099 1.6343071 1.8034682 -0.7325804 2.335013 0.25043553 -1.2064762 -1.436468 0.733027 0.1906884 0.31253377 -0.2040945 1.7784896 2.1578312 -0.49834374 0.48495087 2.160257 1.9289392 0.9423056 -0.07440081 -0.45236772 -0.024048375 -1.5904436 1.0322558 -1.5874932 1.0411571 2.6789465 -3.321325 1.8023618 1.5827334 0.05513203 0.18211007 0.4385426 2.0094604 2.4578364 -3.2455804 -0.4495579 -1.14662 -1.0463359 -2.6683898 0.6080311 0.50875646 0.66135603 -1.611653 -1.4536965 -0.8016653 1.780097 1.8540986 -2.0575976 -0.6934522 -0.48467723 0.819729 0.15338759 -0.50931656 -0.37254527 0.7767868 2.1087952 -0.17296524 0.25315756 1.4578773 -1.7088425 -1.0009193 -1.2995361 1.950365 -1.36131 -1.8805192 -1.6343594 -0.78094435 0.05009778 -1.664809 0.3157115 -0.34723565 1.6095129 0.3042105 -0.11646639 -2.1852062 -1.5821953 -0.028703742 -1.3778913 0.9562584 2.3868394 0.47990882 2.568732 -0.31714207 0.49919504 0.5336124 -0.23638208 -0.31848282 -1.0721427 2.735684 2.5878243 -1.400068 1.202137 1.0341643 1.3306268 -3.8732038 1.7048914 2.2651033 0.6880195 -0.54327226 0.6809796 5.784699 1.679021 -1.103845 0.018457111 -1.4162304 2.0548131 3.2138295 -5.0632987 -2.0704534 1.4299294 -0.787388 1.3003656 -0.6361149 -0.74346405 -3.0802493 1.3927072 1.5460571 0.2665893 3.3184779 1.7465343 2.424563 -1.121534 -3.5314577 0.563593 -0.13498753 -1.6232162 -0.8258862 -1.7807882 4.2631063 2.831328 -3.1227567 0.59855795 0.5528363 2.3481789 1.1016288 1.0026433 -0.33912557 -0.8207578 3.760781 3.868366 -1.1327925 -1.6906257 1.0621955 -1.6288642 -3.653339 0.8894758 0.5643389 0.70962936 -3.065525 0.42778146 0.44032285 -0.1410019 2.3484073 2.184922 1.6207087 -0.9722685 0.11145604 0.56855524 2.6479433 0.20578207 0.8542115 0.021986812 -1.5059234 0.42168283 0.122418664 2.3272815 -1.2436095 -0.6589563 1.845587 -0.78341234 1.3501306 1.477254 0.2932661 0.85866934 0.5617916 -1.3512455 3.2217047 0.24275115 -1.5219659 -0.60473466 2.1983988 0.965973 0.104466 1.8901076 -2.0343678 1.5153168 -2.5028143 1.1408215 -0.8398304 2.4503675 -1.0629686 1.1954653 0.6463168 1.7971544 -1.7288768 -0.9139298 0.3288155 0.34962386 -0.29459712 -0.27981842 -3.070213 -1.4160577 0.6657367 1.2520579 -0.48320928 0.41932276 -0.3524756 -1.6374767 0.017701894 -0.22660458 -2.121601 -0.7083108 2.0948298 0.467471 -0.24971089 1.2235312 -0.17558202 -0.3205395 0.59470177 -0.35810947 0.15778711 -0.85082185 -0.9949852 -2.460576 -0.94163144 -0.7338934 -1.4167854 0.8098409 1.5664521 0.3957632 1.1107818 -1.4413296 -1.4716673 0.5112386 1.2751639 2.6143913 0.4448111 -0.43604314 -1.4233241 0.20842136 -0.06409481 0.15180266 -2.6482282 1.7179644 1.1742865 -0.60762155 0.5821572 -1.8858175 0.1818383 0.44099665 1.1026168 0.70700586 3.501678 -1.3096868 1.4626161 -1.1918323 -0.9296956 -2.9461596 0.41132873 -0.47981757 2.6934066 1.1603696	2-hydroxy-3-methyl-2-butenoic acid is an alpha,beta-unsaturated monocarboxylic acid that is 3-methylbut-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from a 3-methylbut-2-enoic acid. It is a tautomer of a 3-methyl-2-oxobutanoic acid.
15938966	2.162295 9.888455 2.3076096 -2.2007823 3.439218 -14.251661 -5.804351 7.23102 7.176012 5.741255 5.915713 -9.39318 -4.9513288 9.63958 4.4482493 -2.818407 1.9969063 -2.5465705 -17.089754 6.0112133 -8.985456 -6.67637 -12.333866 -3.4020343 -7.6036606 0.59211713 -2.6103017 5.482948 0.10382196 -6.82273 2.223681 1.3963685 2.339533 3.2017233 11.231097 0.13730185 0.74307585 7.0214124 2.9841244 -3.5173564 -7.4622154 0.9925462 -2.5029721 -2.2043986 -5.3053637 0.503855 2.8923807 1.1730585 0.008242805 5.493984 8.792943 -3.3929858 6.302661 4.0427465 7.2401853 -2.4891257 -0.93537545 -2.086239 -5.901054 -5.331814 1.3876386 -4.1300178 2.8135185 2.6453142 -3.3234649 0.08708568 1.7057647 1.8911492 0.52885264 0.7011645 -0.071780175 1.1244204 -7.625146 1.0578955 -1.8209283 0.6913921 -8.998632 6.7918315 2.510292 3.0335028 -1.8176202 -5.2144275 0.69824094 3.4102304 -0.2347211 0.64119893 8.660144 2.7640226 5.823368 -5.782106 -1.915063 -3.0997026 1.553061 -2.4320567 -3.3993428 -1.0327157 5.6519914 -0.075207144 0.06427873 -1.2483867 3.1455603 1.0164076 -7.879437 0.3386679 3.106895 -1.3999579 3.406537 -0.4783072 3.2752752 6.7666693 -7.116673 0.0780083 -1.2778729 -3.1551747 11.695632 -2.4489837 -0.32041785 0.4954747 10.54405 5.8221555 10.122738 -1.5959349 -15.463321 0.22552377 7.2561555 -9.043372 14.957906 5.700289 -2.6281428 7.2223825 2.4112318 2.462861 -8.555216 9.834582 15.052624 3.3043363 5.2919555 -2.9515855 10.868536 9.444858 0.6728076 -2.2184935 3.7452755 6.702505 12.788448 -5.9621162 -3.3366008 13.359805 -11.584147 1.1105542 9.55527 0.6634884 -13.288322 -1.2831979 -1.9590945 2.5543468 11.293806 8.250265 9.960255 -4.3677287 -4.0606346 0.16677603 -10.858811 -3.7844756 3.0070772 -7.7889895 17.961998 4.0349607 -5.073849 -1.2546923 3.7511194 0.90399265 8.758281 -6.12082 2.2040102 -2.0737107 5.3024454 0.75295603 5.3846107 1.5258334 -2.850866 0.7930839 -1.2521269 -4.941212 6.3899937 -3.1947887 -0.38659132 -2.8883939 0.39917713 -3.6409612 9.865138 1.6188519 -0.28211227 0.43931502 -5.016525 1.796624 -2.0863461 -4.3884315 -1.8104175 -1.3577685 0.6848671 -4.3320327 5.8535604 8.854598 3.527004 2.9050655 1.0722562 -4.235508 6.810942 7.303087 1.2204276 2.7571025 -1.304754 6.130555 -1.8323439 6.773851 3.0027943 5.1644964 2.5094156 -2.82717 -1.3829875 -13.24798 -3.951058 2.8774445 -5.014894 -7.7206187 -0.8362273 -4.252479 3.1443202 -4.1224914 -2.015789 5.8873177 0.5571687 0.016369164 -0.93456405 0.8022895 8.151627 -1.6821171 -1.6680593 -2.824183 1.5299643 -4.9840446 -3.7652168 -1.3948947 6.1946206 0.28108007 0.85731924 -2.8645523 -0.52575797 -3.3158462 4.5907135 3.8040993 3.1534808 -0.18100233 1.5767971 6.157639 -1.3093772 -11.903024 -3.5944974 -2.3405023 -3.9940615 -2.6335096 0.9816971 2.6590528 0.66142786 -3.0399237 0.3524052 2.5667794 1.0488485 0.650085 1.0592711 4.764928 5.172866 -1.6159177 13.1838455 2.1005476 3.820805 -5.835892 -0.39729956 3.629161 3.359052 -5.312904 -1.5075907 -0.2707051 4.1748314 -8.302533 -0.9997978 -5.7420087 2.3924065 -3.4971743 4.779525 0.22216338 7.4484243 -3.8139133 1.8645474 -6.6279416 -2.472071 2.4769118 0.5849008 2.2325482	3'-AMP(2-) is the organophosphate oxoanion which results from the removal of two protons from the phosphate group of 3'-AMP; major species at pH 7.3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a 3'-AMP.
25200523	0.78192765 6.4831853 2.264718 -0.675009 -0.12897143 -11.786135 1.3625941 1.0135851 6.2296104 2.5339901 0.94320375 -3.5127175 -5.984542 5.3311577 1.7340792 -0.9481199 2.650434 -3.6911523 -12.38604 5.8812246 -5.186362 -8.813559 -5.8212605 -2.0825546 -6.497511 2.298836 1.2760483 2.5607522 0.74568456 -2.9094627 -0.5498027 -0.62016934 1.8356717 4.783417 10.081439 0.6018133 -0.6086441 4.615651 0.5199667 0.7207097 -7.479778 0.7139346 -1.9578115 -0.96849656 -3.0741038 2.2527976 1.1126714 2.3272164 -2.1066716 8.238074 6.510218 -1.619774 5.8102865 0.12494493 8.882829 -0.19208413 -1.857933 3.6742694 -3.6302624 -1.7141943 4.028795 -4.531058 1.2570262 3.0142915 -2.2550902 0.9490695 1.9184359 2.5313165 -0.8240026 -4.8911643 0.74614894 3.122968 -5.8001175 1.6392179 0.40282893 -2.4551086 -8.801341 5.118139 0.17921947 0.7213369 -3.1373718 -6.119823 -2.92858 0.14918101 0.91252905 -0.5927615 6.576756 1.9583017 3.8818917 -0.942255 -0.59041154 -1.5121199 -0.18868412 0.27160037 -1.6276547 -0.43123606 7.1021786 1.5101466 1.1366669 -1.9190199 5.5968513 0.85415477 -7.1742005 -1.0091633 3.5172546 0.033753023 -0.3081654 1.1809824 2.781129 1.9988419 -5.8291264 1.4425994 2.5107212 -0.29273266 8.297463 -3.5612757 -1.3253073 1.2276865 5.874036 3.2484083 6.3654838 -0.0030373484 -9.196922 -1.4068418 1.7634752 -8.590089 7.7256174 5.4239335 -6.059964 5.099194 0.35954306 2.7295208 -5.669986 5.936696 11.434783 2.3107526 5.5249443 -3.194944 7.9300056 6.2898474 -2.323344 0.5940326 1.3833578 1.7361704 10.921924 -3.3414738 -3.2400596 8.260389 -5.82291 1.3953124 6.3344555 2.3002634 -6.741971 -0.12707013 0.6554496 3.189567 10.215906 4.8261228 8.825624 -2.6920383 -7.603425 2.8132517 -4.7283764 -0.44499755 2.3115447 -2.960374 13.428955 2.5417964 -6.787984 -0.6051569 5.357536 7.0967984 4.1944256 -1.389815 -0.53663695 0.45999175 5.568667 5.390899 1.723841 0.39397484 -5.556826 1.0406895 -5.3409486 -1.036169 -0.27162397 -3.2494779 3.2395852 -4.043138 1.26964 -0.8414044 3.4898598 4.863318 2.2432237 2.3813615 -1.5971607 3.3456826 1.9681238 0.769211 -1.8211229 -0.18781805 -0.99085593 -1.1985356 4.117661 6.592934 3.1201472 1.6977015 -0.7334173 1.698738 3.3031957 6.2247224 1.3281882 -0.33576965 -4.2188253 -0.19514528 -2.9706397 2.3314595 -0.9769975 1.6866453 4.48341 -2.6290271 -1.9071133 -3.1729841 -0.4188818 4.8170085 -1.0010958 -7.1694818 -3.289809 0.29926515 2.1003127 -0.16975418 0.4943619 2.3282635 0.89304185 2.3211107 -1.4306132 -0.56749177 6.6086636 -1.7868513 -3.9889314 -2.4140618 -1.6301713 -0.9661823 -1.4540788 -1.0990033 6.3186717 1.023233 -0.83716416 -1.802841 0.4692968 -2.084365 1.7715361 0.6966522 -2.7630045 3.474589 3.9384437 5.075755 -0.76033485 -7.435966 -2.4990451 2.6444945 -3.1967132 -1.3430182 1.969592 0.076123685 1.9363931 -1.274237 2.9835346 0.99780625 3.8513052 -0.9181022 0.16900675 2.199173 1.7449577 -1.2757545 8.024914 7.339844 0.054175694 -5.8916893 2.889698 3.1523292 3.089491 -3.7722735 -1.3975543 -1.2137386 4.826852 -5.0117416 -1.7373884 -3.9414792 3.4245863 1.4568168 2.1183038 -2.4561794 7.983766 -1.3185706 1.220157 -6.435494 -2.0110245 -0.71789294 5.176512 2.1629217	1D-myo-inositol 4-phosphate(2-) is dianion of 1D-myo-inositol 4-phosphate. It has a role as a human metabolite. It is an inositol phosphate oxoanion and a myo-inositol phosphate(2-). It is a conjugate base of a 1D-myo-inositol 4-phosphate.
25015777	0.36533728 11.679253 4.831536 -10.856897 3.275459 -18.39093 -6.4921765 7.515233 -3.7917905 5.760352 7.3603077 -13.825974 -3.4511187 2.0157337 1.3523875 -6.447026 0.023466311 1.9237641 -23.57969 5.925009 -12.719311 -12.22332 -5.180873 -19.507439 -6.9017653 10.381414 2.4231787 12.093358 -6.583988 -11.927819 1.2962366 -7.453937 0.42242694 11.135869 14.114134 9.057182 -6.254271 19.610916 -3.1361918 9.065841 -10.293419 -8.632615 0.047452748 -3.068556 -14.056145 -1.0634129 -0.5631992 6.5126863 -2.4932287 18.363695 13.463263 4.2049274 11.054445 6.486654 11.046492 -7.1583104 1.3761636 1.7847084 -2.9866168 -4.0983434 -0.9209308 -15.94255 4.7016253 16.660698 3.792175 1.7005656 0.58041763 -0.6070751 0.8599705 -3.8369875 -0.49991065 3.447046 -10.075934 8.901413 -4.083638 -2.6496127 -9.099233 12.329807 1.0596739 6.052856 -10.898472 -7.4195843 -0.01584614 8.655544 3.9836457 -3.5271804 10.761546 4.4785256 19.393932 -7.178889 2.1489475 2.5121038 5.0747952 0.20995802 2.342723 -1.0836692 3.7623668 2.3101938 1.0249794 7.279423 8.997727 5.1955366 -12.684006 -3.763535 -2.6400495 5.782918 0.591921 3.1393206 4.686645 11.118819 -8.995258 3.881433 -9.398743 -4.0606484 10.841205 -8.065729 -2.5334044 7.560241 11.097361 15.681474 16.30345 6.4136763 -16.947256 -2.2507763 9.84582 -25.409145 15.191967 18.842447 -3.7612753 9.358228 14.83573 -3.1766498 -11.526179 12.057707 19.099554 -0.8462206 4.0747643 -1.3049974 22.35748 4.4902606 -12.082303 1.1148111 3.6557975 9.468512 26.43674 -22.46249 -8.501092 18.055063 -16.721869 4.14567 12.624272 -1.5830183 -16.280708 6.212635 -6.5369167 6.8675194 15.348112 15.475051 25.056477 -6.423157 -19.195663 2.2694554 -10.943021 -11.008927 12.991481 0.39325097 24.068867 11.926499 -9.171762 7.60887 6.845224 14.677163 4.4253135 -1.9900997 -3.355404 -2.3506322 24.011248 12.570621 -19.665804 -18.705725 0.59903276 1.9022123 -12.879032 3.1269932 11.150572 4.337334 -2.151708 -1.9161806 6.909983 10.326852 9.567018 15.30126 -3.2711828 -0.81757617 -2.0058641 4.245285 2.2991037 9.65942 6.172722 0.8635146 -6.9384685 -4.640256 7.224832 10.481494 4.8429503 -9.149725 -0.8230835 0.6314618 2.879058 5.1749763 -1.4703228 0.112878025 2.5748167 -9.861885 -1.3523538 4.9037657 -11.697055 -0.014784239 12.167066 -9.147849 -3.6511126 2.1732612 -7.118742 8.095282 -24.139437 -1.4501102 -7.3996105 1.6420146 -6.80401 9.715226 0.22438677 5.957042 -5.0039167 -4.4036565 0.30834836 -1.0085049 15.77319 1.4001864 -10.26031 -1.3554448 -2.0273156 -6.6469526 2.3344185 -4.193122 10.286182 3.797146 3.023443 -7.1889305 -7.213656 9.191327 9.362548 4.0841966 -1.8260143 5.591873 2.9711058 -0.4502192 9.046371 -15.96141 -10.434862 -4.600441 -0.5868166 -9.995469 -1.9384177 -3.550527 4.8712373 -2.8339753 3.604512 -4.0089297 13.900136 -3.817936 -4.298881 -4.223904 0.59787905 5.08898 14.00342 17.711168 -4.491721 -5.8847795 10.170719 -1.1381984 -6.8214126 -5.450389 -3.6761262 0.78031325 18.278069 0.114512786 0.3290199 -2.042144 15.397298 7.4385166 12.603599 1.0105906 18.297827 -3.9384649 5.8635545 -16.550953 4.3768764 -1.4663354 9.289524 9.694072	1-O-(alpha-D-galactopyranosyl)-N-(7-phenylheptanoyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 7-phenylheptanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
5281253	14.902828 10.9427595 2.53174 -13.492833 -11.370263 -10.491215 -16.97813 1.305522 -14.065845 17.084194 30.37443 -11.231685 17.113073 12.789178 10.81197 -13.553132 17.133436 -0.8343823 -21.603888 4.6824827 1.2594457 -11.892989 -7.2512865 -13.222341 -16.199087 0.14164826 16.619308 31.843287 -6.053205 -17.220196 -3.4345329 3.1095257 -5.69069 5.856712 26.762932 9.262647 8.02895 -0.9751712 6.351871 2.055278 7.572946 -0.05746749 5.491532 -8.221817 -0.077194765 9.614233 -1.3289609 -5.0498447 -1.1152637 -5.723662 15.360692 1.4106138 -0.4636287 6.6357102 -0.20268464 1.8074024 -7.808567 4.7966924 3.2866323 -7.3874555 11.123676 -1.4797412 -4.0925183 14.354055 -4.923308 6.3714457 5.581689 3.0356495 10.33936 -15.248632 15.485021 -0.3445884 -22.533424 -3.6413207 -6.5710683 -3.635173 -17.435053 14.563547 11.208082 10.195612 -7.909773 0.69317687 -1.635606 20.000753 1.7138522 -3.7799726 -12.136027 -11.820536 14.30452 -4.969518 2.1054862 0.02968854 10.916835 5.574133 -3.2036722 3.1787179 1.210113 -1.3643981 -7.178078 0.10662818 10.2492895 -11.842537 -9.254137 -1.723508 -3.0214095 10.898269 -5.34618 -4.5142517 6.1087494 5.259449 -4.4440265 5.6550455 -20.041656 -15.849027 1.6268681 -9.344674 -9.884689 13.551664 8.906366 20.063225 13.787676 -3.7929776 20.824617 1.8009338 11.989342 -24.44054 14.928835 9.517409 -4.5359154 13.211847 2.8605886 -3.3022442 -19.494488 8.285762 11.46161 -5.1672153 -1.895401 -2.8153417 25.450382 18.14853 -2.4400272 0.56523734 2.6361234 9.70237 9.615219 -34.071945 -12.76478 9.871106 -7.782479 -8.343515 -13.86377 -2.033862 -16.851545 10.662164 13.594979 -12.1064 -7.46262 13.248659 19.67374 -10.015531 -13.429238 14.208714 2.5605135 -10.186472 6.1520696 4.552543 2.7944226 20.691544 -9.895819 -1.2294703 -0.74173 23.197014 -3.835599 11.686817 -9.936475 1.6284199 12.574101 10.208269 -3.2579114 -1.7814217 4.6201725 -1.1426908 -17.957314 -4.400245 1.040289 0.9070854 -18.903181 3.1493137 -6.077833 -0.351624 9.091381 14.636689 10.920207 -8.250993 14.582745 11.347271 20.370102 -9.515484 11.906183 9.42215 11.074519 6.0277085 0.7250008 5.3144655 -5.186114 -4.464857 8.086694 -12.546809 11.35122 -6.218203 -3.3243482 8.218092 10.063012 -6.4694495 11.079667 -5.3866243 6.532644 -10.188372 3.4700024 3.1551123 4.835073 12.308418 -12.658023 1.2647195 -9.563097 9.83909 -3.3280432 2.0729063 3.1019847 10.655651 0.8369254 8.62191 3.5007637 -9.987671 2.581383 -7.620735 -5.8371096 -12.839683 -10.189815 -20.043776 -7.9293604 2.7389617 -1.7365024 -7.212161 -6.0505853 12.593375 -6.237149 5.0010185 -8.6728115 9.481245 3.3776906 5.847518 2.1119053 1.25251 0.5448251 -6.0424747 10.111683 1.5659342 -4.670383 -9.062784 -1.6817023 -8.590736 -13.19026 -2.39511 -9.292338 12.125599 15.112304 5.342177 9.623369 -3.0521865 -6.4678764 -8.318333 2.4007535 10.077871 -9.594357 6.116296 -0.8646182 15.155981 5.035271 -3.2081301 -22.061108 20.628506 -7.368213 0.73388076 2.239154 3.5000544 -3.2823315 2.720944 10.385323 14.481188 8.515484 7.1324377 1.6137483 4.327876 -6.7218084 -7.077847 -1.8412443 6.703001 5.2920456 5.341892	Torulene is a carotene that is beta,psi-carotene which has been been dehydrogenated to introduce an (E)-double bond at the 3'-4' position. It is a carotene and a polyene.
110	-1.0970427 1.948511 -0.1405559 -0.065480754 -0.76377773 -2.9770715 0.15379223 1.04435 -1.7063131 2.4461944 0.8302283 -2.9902947 0.60375774 -0.44278032 -0.2311208 -1.380343 0.83846486 -0.29983371 -4.2278376 2.0752127 -1.9933602 -2.1134982 -1.1028563 -3.4789371 -1.2048897 1.8721287 0.5506357 1.4133787 -1.8954061 -2.4150426 -2.2469344 -0.799268 1.1858513 3.3930137 1.1707939 1.747071 -1.4423646 3.0296881 1.7437037 3.7439113 -1.404886 0.09970854 -1.1694827 0.7928351 -3.3952353 0.47433016 0.18794733 0.360362 -2.2795472 1.2367325 2.1687255 1.0024327 1.1350933 1.9632276 2.5151541 1.1566861 0.1928644 0.18808872 -0.25480336 -1.2007861 0.2524302 -1.702218 1.1347094 1.1449884 -2.757814 1.8049923 0.89824295 0.8846917 0.2969278 1.0076611 1.958784 2.5256562 -3.230455 -0.06547685 -1.1322988 -1.8922231 -2.3856068 -0.8761213 0.954051 1.7342513 -1.3386362 -2.432988 -0.79973274 2.266471 1.5073473 -1.5210516 -0.5296506 2.1536074 0.412333 0.7773844 -0.79340607 0.3348149 -0.019866437 2.4609487 -1.5499142 -0.27246577 2.1443202 -2.2262332 -1.3198761 -0.2440944 1.8215686 0.050847203 -1.9849241 -0.8826117 -0.55258596 -0.81776786 -0.6069334 0.38315552 0.61532027 2.3343043 -0.84913146 0.13715208 -2.0227902 -0.49043155 -0.3701688 -0.031614766 1.2230122 0.951815 0.9115573 1.7836413 0.7689199 -0.5207875 -2.2239742 -2.338153 -0.1253915 -1.0346572 3.6582475 1.9353751 -0.984048 1.4404037 1.9655948 -0.58111143 -1.8505828 1.6466714 2.2335453 0.15084535 0.4260981 -0.4256925 4.398553 0.3716427 -1.0995234 -0.07849088 0.94383985 3.3449512 4.31322 -2.6178727 -1.4019657 1.9453983 -1.3969706 0.6086218 0.40271527 -0.9932372 -2.1859295 -0.17885816 0.17019878 0.8981426 3.48998 1.1840392 2.8129563 -0.48800123 -3.1766028 1.433809 -0.6898881 -1.1472107 1.0583005 -2.132322 3.9545515 2.2591536 -1.7334725 -0.25545853 -0.39463067 1.4124086 2.1820874 -0.43731087 1.2618672 -0.5923396 4.509703 2.4079764 -1.1734834 -2.4103005 1.5730324 -0.6764241 -2.6728113 -0.6411127 2.1010096 0.7618102 -3.2731426 -0.25623843 2.102238 0.2636306 4.330373 2.9500134 1.8839996 -1.4040124 -2.053464 1.4027975 1.7843909 1.4154022 1.1064614 -1.3660083 -3.892089 -1.1747495 0.9918826 2.308732 -1.127065 -1.3195704 0.9148254 0.11138064 2.3049386 2.2147048 0.028703094 2.2081618 1.1592216 -0.35214233 3.3927639 0.6400074 -2.678782 -0.20197892 2.6834016 -0.68708336 -0.56677336 1.4196942 -2.114218 1.8009964 -4.154315 -0.44473654 -0.29450887 0.7633961 -1.5269595 1.1865058 -0.08441113 2.678997 -2.1428676 -1.5012376 0.6657932 1.1347407 1.5640455 -0.8626707 -1.5314329 -0.83240736 0.7431773 0.13071583 -0.4510167 -0.6901154 -0.30806845 -2.5376968 0.36085045 -0.44776225 -1.7002928 0.38611266 2.167738 1.5718305 -0.9786275 2.4533288 -0.93525904 0.620761 2.5304 -2.8140807 0.35852575 -1.1070281 -0.11178238 -3.316054 -0.71901405 -1.3264999 -0.1788548 -0.06811007 2.6212556 0.6892841 1.6060351 -0.9821553 -1.3707178 1.5809298 2.2096717 2.5862803 1.7918963 -0.1463415 -0.9283282 -0.37208843 -0.21270221 -1.1446049 -2.216449 -0.51967084 -0.3373846 -1.0335703 1.7903774 -0.81297886 1.0080864 0.77787536 1.321441 0.12132828 4.3741093 -1.6691129 1.0024476 -1.0602869 0.07103291 -1.2250568 0.73793036 0.5720149 3.0133002 1.1826133	3-sulfinylpyruvic acid is a pyruvic acid compound having a 3-sulfinyl substituent. It has a role as a human metabolite and a mouse metabolite. It is a sulfur-containing carboxylic acid, an organosulfinic acid and a 2-oxo monocarboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-sulfinatopyruvate(2-).
25244134	10.16805 21.76253 7.573905 -10.501167 6.401375 -25.30467 -7.1146207 16.736822 1.0489019 15.7694645 22.711422 -15.897712 0.9388089 7.041314 6.0803494 -12.484126 6.302836 2.0725493 -34.50843 11.944973 -21.610937 -18.24299 -17.231657 -20.98176 -18.66116 10.088336 5.1819067 21.652695 -10.839255 -17.498253 -1.0037 -4.5587864 0.7187427 17.123463 24.235016 11.111669 3.3660133 22.875496 -0.2642008 7.7336707 -12.503293 -5.4168625 -4.6485953 -8.929907 -19.936747 2.5407104 7.4669824 0.0914318 -4.920623 8.508303 25.733015 1.0626276 16.01728 12.581187 19.123308 -8.733265 2.4929893 -1.9615401 -8.6066475 -13.368679 5.35278 -15.2387295 8.311892 18.231213 -0.25123912 0.1896646 7.7564564 1.0380182 7.3864865 -2.5859091 1.9506996 5.451013 -21.298252 8.354167 -3.0254493 3.6836545 -19.570274 10.62919 7.8546753 6.745898 -10.776687 -10.474798 -0.48955464 12.0209055 3.4107256 -2.6759965 11.533858 8.276021 20.284166 -12.064942 -2.7099888 1.6831522 9.61385 1.5721619 -8.627063 -0.5470579 14.841404 -1.7584805 7.075287 6.458527 11.820994 9.754968 -12.389113 -1.3131804 -6.564825 0.12477304 1.7742147 -2.1341653 9.773729 24.548195 -20.21858 -3.1497285 -16.51577 -4.9424624 15.436785 0.7568847 -6.180761 3.3931494 17.25067 16.905512 25.678228 -2.7411382 -23.156702 -0.5700367 15.229384 -31.361574 31.460897 21.11738 -3.2202349 24.450811 17.03373 -4.559105 -19.06185 19.560728 27.052574 0.085939355 10.434765 -0.3379451 30.703838 16.507551 -1.978565 -5.608786 4.9814606 17.859398 29.96534 -28.914244 -6.4955297 30.656717 -24.770378 1.9513184 14.098751 1.0176723 -25.333832 2.438683 -6.8583703 5.3524733 17.03684 23.66398 28.198061 -11.621933 -17.54141 5.251167 -20.766499 -13.369423 14.086718 -11.110197 26.954622 16.670591 -19.84446 1.8756063 7.6323023 16.238615 9.616458 -5.4656363 0.71970296 -6.1773715 28.129004 10.720884 -2.9217796 -9.451282 1.8682047 0.55722284 -8.933945 -3.1508474 14.476229 1.6608682 -4.534534 -3.4882653 5.1481237 3.0469801 14.452234 17.726448 2.0225346 -3.2381647 -6.2118998 6.740102 5.0976706 -1.8541447 0.07429433 -0.17612383 -9.895457 -10.1161375 11.957259 17.427994 3.4486492 0.71575356 3.37731 -4.6192455 13.943334 11.80404 -0.6384177 3.5061672 3.89191 -1.1139611 0.6480782 8.771893 -4.650997 4.2852087 15.45211 -1.9945924 -4.17065 -3.5785184 -12.011431 8.818578 -23.701595 -7.831021 -6.994659 -1.654234 -1.2093246 0.9429366 -0.4025197 14.027493 -6.4352827 -9.035486 2.3964925 1.4597014 22.632633 -6.3184037 -4.934753 -6.0355988 6.392246 -1.3656394 0.09445904 -8.366008 12.727784 1.9044641 3.1656249 -6.072486 -5.23559 4.8588862 16.844698 7.5590286 5.525094 0.862157 -1.044906 5.6008234 8.977836 -21.050686 -8.429634 -7.1241574 0.8751352 -9.939947 -4.547866 -5.6004295 8.486243 -2.9996376 8.253612 1.4782106 13.684034 -7.2398415 -2.49373 4.2061944 14.382535 0.6905248 20.078136 10.533669 -1.1130555 -12.483688 4.7316294 1.3148165 -0.70077217 -4.9287133 -11.246656 0.82468194 16.59255 -4.524397 0.6709694 -9.485005 10.307894 -0.7811314 19.008945 2.0519013 16.207926 -6.39976 6.1849484 -17.405663 -1.5324229 9.484199 6.3760304 8.767082	(2E,5Z)-tetradecadienoyl-CoA(4-) is an 2,3-trans-enoyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,5Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-), a long-chain fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a (2E,5Z)-tetradecadienoyl-CoA.
3081367	-3.941581 4.349149 -4.0246053 -1.55367 1.1423789 -7.2779813 -9.509657 1.6029468 -1.8715663 3.5285838 10.011277 -7.17702 -1.7618297 10.527705 0.86410475 -3.1021473 6.3034606 -1.649377 -12.302951 8.058461 -9.579521 1.0154123 1.9184184 -5.4101167 -4.1788754 -3.688901 1.7507182 6.563516 -1.8918415 -3.4938424 -2.2621698 1.1577423 3.30436 9.228494 -0.9669634 5.4084015 7.94591 1.5990112 -0.38686505 -1.486018 -2.1595292 2.666944 -0.99199706 -2.7687867 -6.771821 -4.1662188 8.8301735 -7.11806 0.36943084 0.8906244 7.1170278 4.0791216 5.538853 1.9052172 -2.2664545 3.5120368 -1.8196281 -5.3745213 -7.7049575 -4.9125056 4.6068006 0.26241565 0.38304028 1.4952619 -3.5006752 1.1043515 2.4488506 2.228776 1.8067398 5.3237495 -0.25593758 1.7486215 -2.6131072 1.9678558 -4.4098954 -2.6809876 -5.010065 5.7854223 10.832755 7.5249653 4.152775 -4.74038 -1.4627566 3.256819 0.71681154 -3.7574615 -0.77524376 1.2303644 11.792041 -2.2174559 -7.424086 -8.893152 1.8183886 2.5085077 -1.1643313 4.0318155 6.1657443 -2.8123271 -4.1141763 4.5148444 -0.5032425 -2.4197373 -4.166375 -0.16534136 -0.63475174 3.2020273 0.74573696 -2.096509 -0.4127397 6.475599 -7.3605633 -2.2402873 -3.0466404 -5.006016 2.7102215 -3.1630592 -1.0191385 4.249952 0.45986703 5.248133 5.4057717 -5.6432767 -6.114472 -3.0667129 5.381415 -6.111154 12.416011 5.4512 -0.27990562 6.959326 6.9161816 -2.1279404 -10.985964 8.067948 9.126903 3.1551535 2.1524696 -4.1926117 2.7429547 6.5613985 -2.5688384 -0.41813323 1.4665765 5.71364 12.397819 -8.764545 -6.2214866 7.3189845 -6.1014338 0.68461466 7.473806 -7.975845 -6.556194 3.4725585 -2.8638813 -1.9074161 4.5259876 2.718721 3.050461 -5.5201597 -2.634706 -1.6440537 -9.458683 0.6961203 2.4196951 -7.603144 13.628218 3.6107564 -6.63759 -4.6798773 1.1346302 -0.59737766 11.453642 0.24621657 6.9326286 -5.4881525 8.696533 3.770791 -4.741573 1.5329041 9.563683 3.2470553 -2.445164 -2.2636287 7.2287784 0.8027711 -7.769544 5.2398667 1.7564715 2.5538967 12.41261 0.4645189 2.6581614 -5.6956415 -1.5379725 -2.449495 2.9506335 -3.3235354 -1.7699411 2.9364562 2.814501 -6.571805 2.4592793 4.376233 -0.025020394 5.2442536 -0.7202683 -2.4918458 8.045872 5.9694734 -3.4170852 5.915733 2.388749 7.758488 6.9136615 5.1976376 -2.9913042 5.0778375 -7.299485 -0.9082414 4.317137 -10.406862 -8.575731 -5.0573444 -6.743351 -2.8671713 5.4478574 -2.3545747 2.79829 -1.7875721 3.1718404 14.170049 0.20342252 -2.7601368 -0.6274445 3.966813 -2.276104 2.5416224 0.08637655 -0.66080976 1.1945574 -4.5589843 -4.1684766 2.836349 -1.6071672 -0.6272216 8.59529 1.532404 -7.4600987 0.59487766 2.3838122 9.026075 11.022681 -1.4483047 -11.074602 1.0842957 2.848175 -5.7346325 2.6236727 -4.9932547 -1.039434 -2.1343346 -4.876022 3.4711945 -4.8616467 -4.0158396 -1.8986936 4.073648 1.367192 4.2760086 5.232547 -4.098878 5.145533 8.628556 15.237934 -6.4650726 1.9952557 2.632665 -0.39679694 -3.073902 -11.105076 -2.862665 -10.200431 7.741657 6.886566 -2.631776 3.5138988 -4.247163 2.2506914 0.26118943 7.437347 0.21234709 9.405645 -5.798153 2.8450522 -7.8506327 -1.7155416 8.238377 4.021272 4.749281	Flucarbazone is an N-sulfonylurea that is 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1,2,4-triazole-1-carboxamide in which the carboxamide nitrogen has undergone formal condensation with the sulfonic acid group of 2-(trifluoromethoxy)benzenesulfonic acid. An acetolactate synthase inhibitor, it is used (generally as the corresponding sodium salt, flucarbazone-sodium) to control grass weeds in cereal crops. It has a role as an agrochemical, an EC 2.2.1.6 (acetolactate synthase) inhibitor and a herbicide. It is a N-sulfonylurea, a member of triazoles, an aromatic ether and an organofluorine compound. It is a conjugate acid of a flucarbazone(1-).
15261420	0.6310695 1.3151501 -0.4097147 0.049966037 -2.1585982 0.5947246 -1.1344106 -0.1291668 -1.0383933 1.2683189 0.4943043 0.27783486 0.69266295 1.5785623 -0.1813626 1.2015665 2.8120883 -0.20924768 -0.7966033 1.9550945 -1.8375227 0.025496364 -1.0940311 -1.6217153 -2.2005987 0.18761352 0.18101643 1.201049 -0.11040904 0.22487849 -0.15923014 0.43888685 0.42905998 1.6556528 2.6370983 -0.59902537 -0.018607259 0.7999182 -0.36547843 -0.43251812 -0.11749962 -0.6658019 0.45602134 0.57996917 0.58863246 -0.6902092 -0.2373159 -0.26587895 -0.3561334 0.57976615 0.6667901 -0.99392414 0.85074985 0.38627255 0.39368767 1.0956131 -0.35992485 1.3639531 -0.6778857 0.46299377 -0.13331905 0.31117722 -0.6048034 3.2032344 -0.013379335 -0.15068571 -0.3716427 0.26356727 1.2921276 -1.901255 0.18379985 1.8460073 -0.95116097 -0.9232575 0.36827865 -0.5605476 -2.0654194 2.0836828 1.6670909 1.3581451 -0.9995454 -0.5236161 0.6845974 2.0166984 0.85611004 -0.6822605 -0.13589992 -0.45692566 1.937176 -1.0237772 -0.28119808 0.9380546 0.018068828 1.16965 -0.8255115 0.455123 -0.9752615 -1.4693965 -0.3772 -0.14611112 1.7138866 -1.3929169 -1.3991003 -0.49406123 1.0318983 0.25462347 -0.04687977 -0.5435958 -0.67291445 1.3716458 0.25417057 -0.4609312 -0.89093816 -0.09548643 0.15060693 -2.0458739 -0.9471619 -0.0934194 1.6900529 1.0186558 -0.06357399 0.5038613 -1.2334274 -1.0591187 1.7776135 -1.9970148 1.2065399 -0.1071291 -0.7184982 0.56448936 0.28193855 -1.8197826 -2.8517256 1.0226532 2.2523527 -0.15693793 0.9503571 -0.6666909 1.8465273 1.0903296 -0.65256065 -0.5729789 1.1984648 1.9849156 1.2462375 -0.65062004 -0.85393536 2.051548 -1.6369321 0.9505949 -1.1663674 0.7538553 -2.1167636 0.53571415 0.84435004 -1.0170268 0.83155954 1.7943082 1.4783874 -1.646403 -1.0404727 0.86292917 -1.1193236 -0.073473565 -0.78122586 -0.5233044 1.3502717 1.2155797 0.0040269494 0.44139025 -1.5509152 -0.09305451 0.008173972 -1.2714146 0.6434662 0.07174282 0.6870197 0.67062837 0.87276816 1.6108853 0.15042295 -0.079030305 -0.14458284 0.048854105 2.447512 -1.7677832 -1.5270798 -0.5908754 0.8297167 0.014101289 2.541482 1.5478575 0.119059876 -0.90944624 -0.21573697 1.4332079 1.7633129 -0.39055622 1.2098219 0.7117296 0.8009442 -0.1972388 1.7152805 0.55291945 -0.38909337 -0.42268506 -0.04992278 -1.0348917 -0.57789576 0.55294734 0.6060333 1.2187167 0.48963344 -0.66202766 2.2198184 0.16184548 0.7205293 -1.5263882 -0.1561561 0.5326943 1.3507047 -0.0008582771 -0.0857694 0.3157077 -2.725039 -0.32315853 -0.93454695 -1.0273845 -0.707253 0.6508117 -0.71280926 -0.47078317 1.9214873 -0.93802273 0.72260046 -0.06133505 0.6889516 0.79455364 -0.18204127 -0.7551515 0.8368638 -2.0458689 -0.03852737 -0.8026531 -0.6697582 -0.082327604 -0.023328904 0.20451279 -0.6304135 0.3901761 0.902325 0.9189534 0.29571941 0.78356355 0.9023256 0.6819092 2.0054102 -3.1645205 -0.25320706 -0.4570432 -1.464061 0.6326437 -1.8940346 -1.5666062 -2.7858882 -0.24011481 1.070946 -0.46967715 1.8189478 0.65953547 -1.67487 0.11708863 -0.4886117 0.58459836 0.3950123 -1.1095481 0.5100831 0.9623095 -0.052164733 -1.8018903 -2.6922646 -0.82508403 -1.8848863 0.56915534 0.1819238 -1.673213 -1.9160957 -0.67760545 1.3091234 0.31727022 0.0417189 -1.1827658 2.5327096 0.47477633 0.24065396 -0.42348117 0.6385628 -0.81359124 -0.059839405 0.8108369	2-vinylaziridine is a vinylaziridine that consists of aziridine having a single vinyl group located at position 2. It is a vinylaziridine and a member of 2-vinylaziridines.
14969	-13.823123 19.49206 -12.532008 -2.6758301 0.83570784 -37.296444 -8.9412 1.9726627 4.4089828 3.7328556 9.298665 -28.863602 -8.935063 22.933609 10.945021 1.457905 12.732347 -3.3229587 -50.651154 19.513172 -20.927975 -32.037373 -9.994724 -20.66694 -8.2114525 12.373871 -0.35631752 26.94338 -4.348815 -17.514244 0.8698556 -13.178795 18.555073 30.041876 19.838722 12.622193 -10.032686 9.345634 -3.918814 -1.5182351 -15.359603 8.396935 -3.818136 -16.773083 -8.242945 -13.692316 15.382559 2.5929813 3.2538366 33.942303 17.405996 -7.240963 22.182707 12.840026 14.969139 8.511437 -18.01928 2.21988 -15.203259 -7.7443233 0.29024696 -4.897982 -0.8614174 17.419224 -13.532503 -4.0032587 18.585022 24.257208 -6.264425 -1.4458414 5.1355505 15.721633 -19.122883 -4.8354244 -0.284164 -20.871387 -35.419403 34.4588 28.660461 27.701824 -0.44561818 -21.249517 -3.708265 13.593055 7.7216244 -7.8184404 8.121299 -4.6045156 35.373936 -12.727384 -6.720803 -16.352829 -3.9031944 8.816477 -8.072829 12.684019 9.357238 6.6986938 -16.399504 -6.4402933 10.940516 -23.149342 -38.004253 -5.1908126 34.95615 3.627276 -3.6013548 -11.542718 3.028369 19.976524 -20.498003 -10.382953 -11.372161 -7.6400275 35.853622 -19.923185 9.807161 1.11405 15.785517 28.692095 19.168636 -2.2668552 -30.718721 -9.911992 33.37334 -41.64125 42.640556 21.712257 -16.293333 20.643276 15.784822 -4.4301777 -37.200603 25.808226 50.430244 19.201616 6.316453 -11.253068 30.009485 32.386223 -11.076612 -11.9034395 -0.17653811 19.260958 45.768883 -24.33493 -15.670069 24.431557 -34.331043 0.71724993 24.822329 -3.886783 -53.540615 7.503124 -4.31265 1.4266896 45.373795 7.769509 14.876437 -31.50566 -23.528618 3.9172113 -26.548563 -11.312116 19.361225 -14.163713 60.001915 24.94702 -27.05447 -23.463823 -5.4560905 20.054792 29.379492 -12.066404 0.8331043 -14.65398 21.548483 23.84731 -14.104551 6.9469156 -2.860132 -2.046186 -32.45451 -15.602201 16.951332 -13.313592 -14.368774 6.6702976 12.853746 1.1422011 28.096064 9.764913 7.7019577 3.5002089 -16.772219 3.5974166 18.553698 -4.4577813 -2.7853947 -1.5931346 4.6448946 -30.371738 16.46238 29.7056 5.9683356 1.710622 -1.5796981 -8.784347 12.474971 11.318876 3.705547 14.868497 1.2391049 -11.696119 14.521777 13.694266 -2.9891667 6.4762774 -3.6468625 -10.203887 15.575084 -35.07748 -18.909592 2.0856576 -28.82938 -19.628996 4.364231 -13.235107 2.7823548 -4.219606 10.932775 26.785324 10.191951 -3.5759592 -8.148512 -0.050139453 10.780675 0.09323123 -10.05214 -11.17103 -0.28717613 -17.701376 -16.742224 4.9580708 4.6483355 -12.170286 11.324529 -4.1318336 -9.922686 -2.775162 22.417622 24.325436 -7.0240097 14.006958 -9.781821 12.5926285 18.548107 -26.664295 -3.415715 -12.381209 -10.023072 -21.547018 -19.231724 6.719108 -22.038467 -3.7488043 6.4915266 10.039053 15.959907 9.544967 8.984425 -13.710135 -0.17587231 29.165394 38.198277 -5.3727174 11.449828 11.642237 2.8890316 -3.2462895 -37.144596 -23.129654 -12.171263 23.934124 28.337702 -24.265717 -5.3506055 -0.9014535 36.43812 2.4889858 6.9243736 -12.408271 38.797394 -11.2803545 8.599534 -28.294664 13.034351 -7.769272 8.295836 17.126114	Vancomycin is a complex glycopeptide from Streptomyces orientalis. It inhibits a specific step in the synthesis of the peptidoglycan layer in the Gram-positive bacteria Staphylococcus aureus and Clostridium difficile. It has a role as an antimicrobial agent, an antibacterial drug and a bacterial metabolite. It derives from a vancomycin aglycone. It is a conjugate base of a vancomycin(1+).
5281704	-3.1005259 3.4219062 -1.432441 -2.681929 0.031093407 -7.5923448 -7.3361235 1.7794626 -1.4223236 1.5356244 8.016959 -8.619083 0.2175483 12.608026 6.5806704 -1.3929807 4.655936 0.7653843 -11.445757 5.9427223 -3.569611 -4.1541114 0.56306183 -5.9593143 0.64314014 -1.1840388 -2.1188202 8.648488 -2.7879426 -2.8694212 0.8750136 -0.026621746 4.67556 3.7511017 0.6915479 4.2940793 0.114465825 2.775711 0.74719536 -1.9164587 -0.38216338 3.7731912 -0.39782983 -7.569935 3.655661 -5.567628 8.253384 -5.5826216 1.6313239 5.387118 6.827341 -1.2597107 3.9550757 4.1636224 -1.6769459 1.3084838 -4.9893174 -5.732439 -4.6477237 -1.0520045 -3.077274 -1.5578021 -3.945946 2.5633302 -0.709912 -0.73672295 0.9242486 1.0104694 -0.4312982 4.8218603 1.5931128 -0.7131233 -0.19303708 2.0790615 -2.3443527 -3.5193424 -7.4593554 10.969934 7.461691 8.560269 0.8531248 -5.1554775 0.6221019 -0.47600847 0.9960641 -0.7224575 -1.1868986 -3.462426 10.452886 -4.00362 -3.0015032 -7.0886965 0.17744829 0.007410705 3.236391 1.1093384 1.9247187 0.30829075 -3.4564643 0.19663933 -2.8411222 -7.477626 -6.5757194 -2.8901684 5.109856 2.701497 0.79326123 -8.032393 2.6242175 0.46512735 -4.2112985 -2.7899804 -4.914586 -1.1813933 8.027908 -3.9954557 2.3335617 -0.4739786 2.0911152 6.0776243 4.3750153 -0.59443665 -4.410574 -0.9822719 8.55953 -7.9814563 5.7299113 5.2755384 -4.075147 2.076279 3.9664288 1.665548 -7.266435 1.588806 9.576871 5.300851 -2.155868 -3.951263 1.5042468 7.83993 -3.9489863 -1.5588264 -2.6799042 4.3381553 10.077121 -7.0887485 -1.1458161 0.26332146 -6.0214877 1.6073225 9.479445 -3.5382216 -13.539394 3.178345 -2.9572678 2.3460925 5.456619 0.29240936 1.3877617 -8.934565 -3.2572296 0.11210888 -2.6039636 -3.3272622 10.100278 -3.3740628 10.319508 5.6312766 -3.4947162 -3.7750134 1.4255451 1.3909988 6.0329313 -2.1999955 2.5200403 -2.71906 4.1704197 1.3188115 -4.9695096 2.0188887 5.615411 -1.1274662 -7.601166 -3.6218703 3.6726532 -1.8165512 -6.488898 3.9490633 -0.97818583 0.46764335 4.690518 -3.3889728 1.3433805 -0.31226522 -5.915217 -2.2855818 4.0848 -2.2444098 -1.7666378 -1.4853946 1.5450978 -8.171956 2.006663 3.4010417 0.17031007 1.5575008 -2.0824294 -1.060286 5.7367015 2.5757253 -2.7974048 6.525378 1.0897423 0.052325934 4.9580846 1.8339816 -1.5094905 5.210073 -1.2477503 -3.6691666 3.3379683 -9.27612 -6.5280232 -2.9885592 -6.122737 -0.75775623 9.326665 -2.8881326 2.0199676 -5.117042 2.945842 10.157496 2.4879255 -3.8042524 -4.1385875 -0.24698734 -3.0003483 1.1592962 0.45333531 -2.1871746 0.57240534 -6.0894046 -4.810978 -0.089290485 0.5271458 -2.567858 4.4961357 -0.39549208 -4.029204 1.4310287 0.31966314 5.07544 5.614228 -0.8603321 -4.226698 -0.38804904 2.2022398 -5.3061476 1.5924975 -7.068514 -1.9587436 -5.2783866 -5.630619 6.232352 -7.3487377 -0.23785207 -3.243073 0.98136896 -0.62437546 5.563532 3.330208 -3.5572767 0.470631 8.904921 11.365571 -3.2206573 4.464777 5.3883967 2.5203936 -0.5461934 -9.677326 -7.6720886 -6.5674653 8.3841095 5.1882 -4.631965 4.555689 -0.30435795 7.3939047 0.8633909 0.44406155 1.9943835 8.667606 -2.947374 3.0370033 -4.5270042 1.0808942 -1.186839 1.1800103 6.698916	Afrormosin is a 4'-methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 6 and 4' and a hydroxy group at position 7. It has a role as a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from an isoflavone.
135503530	-3.0699515 4.6228576 -2.5061374 -1.7299206 -0.18720803 -3.8881817 -8.090855 -0.3874852 -3.493935 4.0640497 7.2987285 -7.5471945 1.6801337 11.037948 5.293318 -1.4531727 2.4729483 0.27799222 -10.699202 5.5455084 -2.3257973 -0.2054366 0.7874913 -4.8994946 -3.6517081 -1.2984626 -2.749817 6.6366253 -2.045143 -3.1184545 0.872061 1.2712691 3.308135 4.048373 1.9234772 3.92104 0.8675873 1.6426325 2.178274 -1.7800648 -0.29457393 3.2717714 -2.7074113 -2.3227377 -0.1383597 -5.2194605 6.841084 -6.428319 1.0055592 2.076223 5.317964 -1.7124877 3.7601335 3.7572231 0.47436777 0.5395048 -3.8130393 -2.85234 -4.801935 -1.3211354 -1.136428 -2.2555137 -1.8985269 3.8608613 -0.85725296 -2.1575577 -0.38367942 0.30882406 -1.2859795 3.3894088 1.247657 1.4685924 -3.687044 0.5648349 -2.2145648 -0.065045565 -6.722468 6.981903 5.37637 6.6079917 0.120650396 -4.1297708 1.3287051 1.59921 -1.5712343 -0.3778908 -1.1541809 -3.5413575 7.933135 -2.8591096 -4.1988916 -5.497414 1.6915121 -0.11252694 2.134105 1.545804 0.3027645 -0.58223486 -1.2107015 0.18841282 -1.0272498 -5.452003 -4.9530935 -3.72394 3.1386178 2.1226432 1.1851145 -4.32955 1.7725685 2.4233773 -3.5025623 -1.9268597 -6.686474 -3.707443 5.7591805 -3.2215881 1.807194 1.3831418 1.9605904 3.6763232 4.3112803 -2.083166 -3.579712 -0.6232624 8.298866 -6.737634 7.819245 4.0849724 -2.6859076 2.3555954 3.3262906 -0.3218907 -7.0461392 1.4812884 6.781611 1.68414 -1.0541133 -4.1079926 2.2729597 5.1087623 -3.8679852 -0.7829733 -1.9899347 4.1938796 7.8244324 -6.11792 -2.5094404 1.2507644 -7.061853 1.7029626 7.082311 -3.3677292 -11.131587 2.4789608 -1.5085708 0.6012228 2.8329878 0.7425701 3.0948844 -7.41011 -2.7394347 0.20653237 -3.9128153 -0.59847313 7.3542247 -2.9778357 8.342002 4.544407 0.04581374 -2.4241235 0.55992657 -1.7097751 5.372179 -1.5521826 3.570695 -2.633888 3.3740342 0.72943383 -3.090145 -0.2896797 4.716811 -0.5253446 -2.643471 -3.6885347 5.112973 -1.6895095 -6.0793047 2.2830062 -0.6838773 -0.036918048 6.210935 -1.8752667 0.359754 -2.3856359 -3.6110454 -0.23297083 0.8730468 -3.9279666 0.9973759 -1.7589259 3.4824367 -5.6946754 2.3421938 2.9397085 0.4796882 1.8937014 -1.5925875 -2.1266432 6.7447205 2.1070921 -1.9096386 7.213793 3.600871 2.8837936 4.84046 3.4156866 -0.06334699 4.4796515 -1.0884414 -1.9696441 2.988618 -10.535384 -3.6716115 -1.8000233 -7.2597814 0.6816847 7.632346 -4.9753547 1.6054474 -3.3705263 -0.25801763 7.3761883 1.9645894 -4.0609126 -0.6363008 1.3755895 -2.330891 -0.46639267 1.6672727 -1.20014 0.48360932 -6.4502554 -2.5462995 -1.2019702 0.5300515 -0.65610325 4.441108 -0.6362636 -2.0330834 2.1437836 0.28966364 3.8851416 5.895132 -0.4190686 -2.8065832 0.6596277 2.83533 -5.5629253 -0.113089636 -5.157571 -1.7461693 -3.9253016 -6.8752747 3.7340457 -5.669501 0.28042427 -3.458924 2.429902 0.22476861 4.8524604 0.24890424 -2.0451646 3.1498327 7.270039 8.567316 -4.047103 5.127598 4.085081 1.6963286 -1.3611462 -6.9242625 -5.520609 -5.358924 5.788722 4.8026614 -2.5019803 4.9790525 -0.76195 2.901439 -1.7085495 1.004159 1.312644 4.945384 -3.2931783 2.8982425 -2.0976427 -0.33197317 2.6847577 0.6210015 3.284941	Caerulomycin C is a pyridine alkaloid that is 2,2'-bipyridine substituted by methoxy groups at positions 3 and 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a marine metabolite and a bacterial metabolite. It is an aldoxime, an aromatic ether, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
119389	1.6104479 1.4123812 0.99285597 -2.7673063 -0.071608484 -1.9386178 -1.2396412 2.260009 -2.4477417 1.6492985 2.4659038 -3.1061063 0.5051856 -1.5074356 -1.4557251 -2.721338 -0.3667524 1.0499799 -2.9437182 -0.19928601 -2.9476771 -2.1801121 -0.3825444 -4.7263093 -0.547286 2.6269908 0.71141165 2.7980402 -1.9669168 -3.2108195 -0.8562546 -3.1575818 -0.08373545 2.8926299 2.145474 1.8857316 -1.2955854 5.115504 -0.38593507 4.258529 -1.569613 -3.0521684 0.5580387 -0.8128874 -3.7457848 0.6330918 -0.69395256 0.701422 -0.3998635 1.8639301 3.0903444 1.1164048 2.4719374 3.191548 1.6628212 -1.7400885 1.5574365 -1.6347522 -0.34712765 -0.82947916 -0.16568822 -3.6956494 0.40224588 4.098991 1.8778206 0.33506814 0.23032595 -0.99429494 1.715119 -0.946187 0.49534273 -0.13185562 -2.5503643 0.74454474 -1.6392154 -0.42213246 -0.49682862 1.2768687 0.042511903 0.2875849 -1.9571145 -1.971446 -0.37041318 2.3233206 0.8476564 -0.21505204 0.4096071 1.9654589 2.87894 -1.5095929 0.4608147 3.1905735 1.1119078 0.043890487 -0.30041584 0.36610916 0.98665893 -0.07177631 1.7440861 1.7450017 1.8681673 0.8554959 -1.9191188 -0.6486279 -3.8668106 1.9494891 0.6031851 -0.43767515 0.96951455 3.1365328 -1.7817482 1.5572186 -3.2395842 -0.6472188 0.47652853 -0.023784302 0.7128414 0.93381834 2.1846676 2.8803415 4.572949 0.4116547 -2.278137 -0.88816285 0.6690019 -4.4912963 2.4781027 3.558248 0.9944654 1.9460839 4.2546215 -2.5315206 -2.128835 1.5469875 2.3015163 -0.03486634 1.877038 0.67799723 5.8853016 0.16065347 -2.0754094 0.43670624 -0.3380912 2.5303085 4.0707903 -5.3510838 -1.4844567 3.5618548 -2.0001135 1.1734341 0.57289356 0.27722383 -3.4501767 0.40372372 -1.485599 0.68957025 2.794963 3.3536308 4.9586296 -0.30585647 -4.884149 1.210425 -1.9438505 -3.1589496 2.638089 -1.3295691 2.1447241 3.3124883 -2.5367508 2.862638 1.5398182 3.2970889 -0.2691385 1.0248023 -0.647646 -0.31574053 4.619087 2.3905506 -3.1219335 -4.9961314 1.6404885 0.56094027 -1.9257562 1.1537443 2.738903 0.94233 -1.6175548 0.9491136 1.4159993 3.5672855 1.6621447 5.1353135 -0.9838396 0.107501894 -1.5136137 0.45438176 0.93912834 2.7380648 1.49131 -0.11987883 -3.1385899 -0.53989035 1.3767915 2.6094403 -0.3034813 -2.3584762 0.76519173 0.6797974 0.42307076 1.2389722 -1.986623 -0.44430122 1.660897 -3.1475658 1.3919638 -0.95505273 -3.3493497 -1.9273999 2.5899496 -0.5776784 -1.0591695 2.03285 -2.547829 2.4075952 -6.576755 0.4585502 -0.85795987 0.28178817 -3.0088742 1.487522 -0.12345664 0.62954485 -2.4176583 -2.0914955 0.9827948 0.5958968 4.4558654 -0.535483 -1.0974631 0.6592654 0.5547992 -0.62035906 0.8082495 -0.76190585 1.5886135 0.0027483106 1.3892407 0.26701868 -1.7825083 1.8169202 2.9947693 -0.09349641 -1.1141566 0.80070215 0.45686656 -0.8289977 2.8714058 -2.1368968 -2.1717782 -2.51572 1.5653958 -2.3789098 -0.26055726 -1.6665034 1.6260611 0.9021823 -0.0975883 -2.54163 3.230942 -1.2187804 -1.8990338 -1.0133088 2.6769829 2.266537 0.3518408 2.7885127 -0.33961535 -1.0942831 1.245025 -1.5423107 -2.4316833 -0.23838641 -1.1025761 -1.4419413 3.4275393 1.1683526 1.1049501 -0.9264501 2.2198803 1.4072027 5.033681 1.5103104 2.647311 -0.65828574 0.7914249 -3.4442523 1.2576864 0.10869506 2.4010534 2.2144158	Octanoate is a straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a fatty acid anion 8:0 and a straight-chain saturated fatty acid anion. It is a conjugate base of an octanoic acid.
6852034	0.9795606 2.0995636 0.16091824 -0.55232877 -1.056844 -1.3853858 -1.2767214 0.24564138 -0.253933 1.3391298 3.0730984 -1.0121597 0.71352863 0.5617015 0.7261577 -0.77867806 -0.34382647 -0.36358503 -1.6172798 1.2559669 -1.3266684 -1.1085982 -0.7292744 -0.90417683 -1.9644719 -0.31973028 0.01746653 1.1311615 -0.36285996 -1.079488 -1.0962068 -1.0001214 0.33142078 0.7085169 1.8048735 0.82087946 -0.24269167 1.1905075 0.79391325 0.40214258 -0.5776017 -1.2440662 -0.42095464 0.2357526 0.045561045 0.9987311 1.2625196 -1.0645871 -0.9786508 -0.4776128 2.0671363 -0.8147777 0.9750846 1.1973281 0.81795365 -0.10708514 -0.33098143 -0.113268636 -1.136387 -0.0078861285 0.9192723 -0.35500976 -0.14948654 0.40021762 0.46506268 0.7960236 1.3376051 0.7250845 0.27098718 -0.67185855 0.5947895 -0.41683894 -0.34785306 -0.033269763 -0.44888434 -1.2273695 -1.1342816 0.99829805 1.9202685 -0.23892704 -0.42792904 -1.3020827 -1.0993773 0.9564502 0.56838405 -1.556842 -0.7228085 0.045431614 1.4307098 0.41273034 -0.09839057 0.15587991 0.59281075 0.0061228722 -1.019368 0.4502058 1.1082664 -0.99811673 -0.36242473 0.08768309 1.0623026 -0.35973948 -0.9792714 -0.4903878 -0.7054124 0.10443214 0.23521805 -0.6371094 1.1492561 0.07446813 -1.5095406 0.10951977 -0.37919712 -0.32048965 0.08566117 -0.14529265 -2.2766075 -0.38526183 0.47845116 1.1039343 1.2858455 -0.37395316 -0.22613254 -1.2431014 0.9969218 -1.3545461 1.2870456 1.1193477 -0.4371564 0.42096886 -0.71743953 -1.9871868 -1.3585778 0.694505 -0.05338493 0.35606778 1.2156188 -1.8153932 1.9785546 0.39399174 0.953831 0.39546555 -0.0038777515 0.91976917 2.144931 -1.4831042 -0.3097638 2.7173862 -0.11924386 -0.12245774 -0.2762168 -0.4570041 -1.5572364 -0.4063529 0.6024519 0.12470199 0.5267415 1.0346487 0.32177544 0.14469942 -1.1755553 1.1131198 -0.67822623 0.2838243 0.7977078 -1.127817 1.7920135 1.7813199 -1.7071185 -0.47520214 0.58891356 1.6197435 0.5352841 -0.7615755 0.63541675 0.21889849 2.5286522 1.37706 0.27997828 0.21598488 -0.13078766 0.0039975047 -1.8837765 -1.2958525 -0.16122942 0.23641749 -2.1931992 0.6724411 0.47617126 0.40065104 1.078556 2.789561 -0.2523691 -0.45826644 -1.5366443 0.6374598 1.6018313 -0.85096014 0.434022 0.6089022 -0.55746466 -0.5019537 1.3762319 1.1792468 -0.040141165 -0.7561394 0.5628552 -0.92323846 0.7717153 1.1287726 -0.9197664 0.98127645 0.2532059 0.08701432 0.9711952 -1.1154482 0.34236372 -0.36445972 -0.17503038 0.43202454 0.66134316 -0.020656653 -0.109063625 -0.04518655 -0.91903645 -0.56254685 1.8174627 -1.9624746 0.3066277 -0.6931727 0.30532438 1.4173757 1.1084337 0.4471847 0.9763596 -0.4034905 -1.4598863 0.37093505 0.098831505 -0.19842364 0.6250691 -1.4318624 -0.7553657 0.23698275 0.09219784 0.0421272 1.0196804 0.47976172 -1.5751663 0.9103047 -0.30666816 1.6580262 1.5335705 -0.06238372 -0.7158095 -1.0791599 1.1656687 -1.6354398 0.027690072 -1.6307224 0.88355803 -0.23570596 -0.38753694 -0.35660952 -0.868017 -0.22731492 0.67565525 0.59683126 1.6867989 0.82786876 0.20057057 0.011624604 1.5391259 1.6450293 1.3429797 -0.8513234 1.885919 0.57801425 0.36941716 -0.8426746 -1.7486464 0.34193298 -1.5761983 0.8916011 1.5033782 -0.3363837 -0.43352407 0.13802953 0.23749691 1.063178 2.189927 0.9458511 0.23146513 -1.2099369 1.8377742 0.25058955 -0.3787911 0.18374981 0.8316068 -0.014978528	Aci-nitroethane is an aci-nitro compound that is the predominant form of ethylnitronate at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an aci-nitroethane(1-). It is a tautomer of a nitroethane.
443831	1.4885718 9.3005705 -4.402341 -4.404858 -4.996598 -12.392138 -3.5673661 0.032630436 4.0159545 3.6070557 8.867193 -8.398798 -3.817006 14.29764 5.7762294 1.1793616 12.440601 0.2044189 -21.420334 8.525114 -2.8061335 -14.213694 -3.8140924 -3.9638472 -2.2744434 -1.1791201 -0.18784714 14.168685 -1.0094168 -5.34843 0.92382544 -2.0641172 3.0544887 9.244093 10.131259 2.507014 -3.8101773 7.20882 -0.92043537 -3.7450573 -5.1541286 4.272678 1.6979913 -9.001722 0.9441147 -1.8159057 6.045704 -2.8911014 0.34239265 12.552591 9.072382 -4.1215086 5.8041186 4.91637 2.7473035 6.446128 -9.5569725 0.69955134 -6.343228 -2.8612685 -0.34699285 -3.2142465 -3.45338 9.676569 -6.3128505 -1.9921947 4.3031325 8.706912 -3.65244 4.732632 2.7972147 0.67437196 -8.0897665 0.33710366 -0.3882988 -7.5798936 -12.799424 15.719956 11.765268 12.829502 -6.8240685 -6.840374 -2.536332 5.3996396 1.7053076 -5.452485 2.399345 -6.6773396 14.162948 -6.041611 -0.47321686 -2.9159448 -4.8785887 2.6005387 -3.520025 5.775647 3.8058782 1.4593143 -4.3125243 -2.434715 6.5487328 -12.616967 -15.35935 -2.4414234 12.007686 1.929358 -3.391816 -5.2852845 -1.7876414 1.7703543 -7.89446 -0.82866263 0.9416945 -0.8480836 15.342171 -7.97328 1.0786909 -1.187231 6.6073856 10.074053 5.654283 2.424499 -11.225177 -2.899202 11.571037 -13.2755165 13.389603 5.9625 -8.954494 6.192375 4.143989 2.1344042 -17.656872 6.6675425 20.28582 7.03202 2.9873705 -2.781654 10.047701 15.740894 -6.439663 -3.467726 -5.2008677 5.096098 13.185885 -6.8968124 -8.659966 8.344954 -11.753874 1.9631449 9.355545 0.044865876 -20.302008 4.4459934 -2.6744652 3.0864565 14.2590065 4.871736 1.1645687 -9.740536 -9.409971 1.6357135 -6.35275 -2.1653688 4.3476076 -6.680738 22.352306 8.917351 -8.596556 -8.211346 0.25244293 6.205664 8.262779 -4.192653 -2.5247898 -1.0840921 7.7714343 5.9940434 -2.6963513 4.9821095 -2.1847258 -1.3477473 -12.769357 -3.2212882 2.6838238 -4.952892 -7.096883 3.4341078 1.722199 0.06305113 4.610163 5.7291756 2.7660387 0.1944929 -7.024075 0.947812 6.8300915 -3.7327948 -0.07008727 1.8926508 2.3115919 -9.48652 4.843202 9.388338 5.016765 1.0665312 0.23867689 -2.0243242 5.9404984 5.7559204 1.2985992 7.308466 -3.8586526 -2.7572846 2.6205575 3.0808692 1.6544734 3.5137 0.0022792444 -2.1290452 1.2589803 -7.8600225 -1.8096685 3.4472704 -8.206845 -6.997189 0.91063863 -4.245411 3.517826 -2.3156638 6.4006705 7.9196243 4.1028967 -0.7923148 -3.7597632 2.6557662 -0.38098603 -1.5242667 -3.9366012 -9.2825165 -2.4615722 -8.1877985 -8.132039 -0.032263972 1.7573938 -4.537062 2.657744 -0.8839655 -1.4526976 -2.7378922 3.770722 6.18621 0.66259396 4.333165 0.45657188 2.2256649 3.9314308 -11.581996 3.24601 -2.2560778 -4.7938337 -8.395879 -6.8634777 0.9438406 -4.888912 -0.50901514 5.6728745 3.501167 5.506564 2.4794393 4.802974 -2.4532533 0.0046178997 12.039004 13.121098 1.3476516 3.9915736 2.1985633 2.7066126 -1.4199882 -14.010197 -10.097621 -5.501347 7.4894032 7.2694516 -12.170956 -1.1140451 -1.3669354 12.649779 2.8140335 1.1748998 -4.949755 15.716161 -1.6179466 0.7943563 -13.098736 5.235678 -3.9557161 5.055742 8.766791	Carminomycin is a toxic anthracycline antibiotic that is produced by Actinomadura carminata and also has potent antineoplastic activity. It has a role as an antineoplastic agent and an apoptosis inducer. It is an anthracycline antibiotic, an aminoglycoside antibiotic, a member of tetracenequinones, a member of p-quinones and a tertiary alpha-hydroxy ketone. It is a conjugate base of a carminomycin(1+). It derives from a hydride of a tetracene.
6923346	-2.3315122 3.4688702 0.08613177 -2.9768765 -0.119911745 -7.0900335 -2.7451928 1.942734 -2.483717 1.1597091 3.5390418 -2.9547544 1.4932303 2.500788 1.9849651 -2.4714425 0.72734886 0.7401869 -5.861927 3.7350845 -5.0080023 -3.5328145 -1.8792627 -4.6491284 -0.735768 -0.5739521 1.5252475 4.3059936 -2.03559 -4.370035 -2.246932 -3.4763305 2.1926045 1.2773284 1.1934166 3.1168065 1.5791328 2.8600225 0.028696418 4.419433 -1.0117435 0.69686127 0.9955366 -1.7937266 -3.2013454 -1.2924372 3.467687 0.570918 -1.6130973 3.6725552 5.436438 0.75164896 2.698133 3.472289 1.6561085 -2.422325 0.047367066 -2.6532264 -3.5823572 -0.31887555 -1.2263967 0.6353687 1.5361311 0.4869804 -3.6651008 4.058849 -0.15924811 0.15044609 0.34504104 0.5194939 0.26103008 4.1624126 -3.888071 -0.9087358 -2.9278257 -0.16361663 -4.4912305 1.0188977 2.1395679 5.888696 -1.2872192 -2.593277 -0.55289334 1.6764276 -0.19940454 -1.3853931 2.406506 0.39332676 2.7221324 0.6630478 -0.9999863 -0.98788893 -1.4290901 2.279708 -0.949474 1.0473822 0.30249915 -0.14800489 -6.540544 -0.974442 -0.6803442 -1.0845941 -4.9480424 -3.9166222 2.0370843 -1.7916443 0.885255 -4.0499544 0.5013822 2.8400726 -1.5041733 -5.2538376 -4.280323 -0.012844011 4.9695306 -3.9738648 4.876441 2.1272993 2.21895 5.3518224 2.1636612 -1.3269508 -3.9992864 -0.36513257 5.8504357 -5.547107 5.385219 6.4408565 1.0992079 2.6150591 7.3509183 0.551685 -7.5200567 4.203464 5.8913116 1.6612893 -2.0020828 -5.5346794 5.461668 4.6453714 -2.276949 -1.1109775 0.71998626 5.9444833 8.8107605 -6.4859095 0.352987 1.507809 -5.2995977 1.7099916 4.322981 -1.0008974 -9.785386 0.8288805 -0.26886788 -1.2479742 5.1285925 -0.078709766 3.4611726 -5.214256 -4.332787 1.518163 -2.579649 -5.8908334 3.328041 -5.7675185 6.6214867 3.0105457 -3.5575902 -0.6095631 -1.9231954 1.690617 3.6849074 -0.46320432 2.1848934 -3.7827904 5.3163366 3.8717132 -4.3383517 -5.701811 8.099897 -1.013176 -3.320918 1.0747433 4.0706725 -0.73262525 -5.9168835 3.346856 -0.13945958 1.430433 7.947796 1.9513294 0.5820471 -2.5465791 -4.7404547 0.54048914 3.3337147 0.56965697 -0.9188426 -2.1464984 -1.2471721 -7.4754353 2.4159026 2.4283497 -0.85215443 0.3495695 3.1209953 0.44694984 5.022439 3.7666879 -1.1769413 4.333374 0.6571813 -0.30497476 4.8181763 1.8137211 -4.8246927 1.0376961 -0.22539856 -1.1754475 1.3108302 -1.9943508 -4.6497173 -0.8592757 -7.1391487 0.5661776 2.482659 -1.0705693 -0.6124748 -0.116874665 -0.1147508 4.396176 -0.99945873 -1.9039924 0.14059773 0.09943774 0.68972176 -0.5237659 0.09153977 0.8017299 3.6797912 -2.356669 -2.6310985 -1.9156064 1.0663948 -3.3939838 1.3120195 1.2805514 -3.2305398 3.2526178 3.2346456 4.738283 1.0751461 1.2313341 -4.9901276 0.07621655 4.7198706 -5.230574 2.1876917 -3.5877576 0.34006435 -3.2865498 -3.534865 1.3876485 -4.1440024 0.278127 0.06987676 2.3319936 2.9529583 -0.19879867 0.6276358 -0.24754006 2.4636285 8.515483 7.968419 -3.0517833 3.5578556 2.8586495 -1.7893807 -1.5212083 -4.707277 -3.8611522 -4.2610154 4.165061 4.1519647 -3.4245315 2.940254 0.24291618 4.2876554 -1.5966802 6.444994 1.2716781 5.5083733 -3.6586049 0.254391 -2.9139926 -0.15528399 0.38190982 3.400672 2.379365	N-acetyl-L-tryptophanate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-tryptophan, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It derives from a L-tryptophanate. It is a conjugate base of a N-acetyl-L-tryptophan. It is an enantiomer of a N-acetyl-D-tryptophanate.
146036956	-2.76893 2.4344633 -3.741539 -0.4380842 -0.028102726 -2.8364725 -2.497925 2.5598042 -1.9134653 2.8575385 3.474754 -6.491641 0.38007927 5.8767595 2.9345732 -2.0923727 3.2155886 1.1423631 -7.604178 0.923942 -2.8763013 -4.3398876 -0.89688635 -3.6993525 0.0012296736 1.0162851 -0.83559436 4.992475 -2.1432307 -4.470276 -0.9369887 -1.4673607 2.1460934 3.030238 1.662999 2.1327224 0.085318044 0.32638696 -1.4689505 -0.8129332 -0.8927698 1.6616695 2.2685928 -4.610099 -3.4854786 -1.8836902 3.9328363 -0.4650713 0.26512712 3.1118379 3.6053395 -1.2892443 2.651946 2.922917 -1.4702909 1.1532756 -2.5944526 -3.0044057 -2.171232 -0.24684304 -0.21646175 0.6473724 -0.9534886 1.6430867 -2.2606895 -0.41615093 1.7149059 3.006516 -1.3496355 0.44764376 -0.55189794 2.0460534 -3.184596 -0.47854084 0.36598328 -2.8618116 -2.2057471 4.500167 4.578263 4.8055863 1.6446971 -3.0140598 0.01967594 2.3782604 -0.5056389 -0.37129322 1.630572 -1.7804117 4.835286 -2.9648366 0.14892502 -3.7332082 0.13018247 -0.09028885 0.15840769 2.3965278 0.6911002 0.69876015 -4.9041214 -1.2508514 -1.5740012 -4.4688926 -4.9632096 -0.86369014 6.130255 1.6322701 0.94631964 -3.8630543 0.0011432692 3.481848 -4.016493 -1.6495113 -3.565007 -2.4402509 5.1041226 -2.5325115 3.9442844 -1.7207096 0.993156 5.751882 1.3350202 -0.8925405 -4.362875 -1.4129022 5.7865653 -6.2554355 5.298442 3.3393433 0.61671066 4.2618117 4.3995385 -1.5762634 -4.372352 0.6313709 6.389073 2.509465 0.42610934 -0.8759886 3.721822 4.8699675 -2.343539 -1.2326491 0.18464586 3.909666 6.5747104 -3.238235 -2.698927 2.2174675 -5.101768 -0.0026826225 4.2780056 -3.3915184 -9.657129 0.7281345 -1.4832236 -0.995432 4.382112 0.9169185 1.3700933 -5.8753138 -0.46444148 0.6979468 -3.9728346 -1.448174 2.5648546 -1.9279673 7.868786 3.3561249 -3.1399045 -3.874064 -0.3696672 1.6030551 4.055032 -1.0591526 1.3138317 -3.5642493 1.4023836 1.5365838 -3.474212 1.5249697 3.3774238 -0.43913394 -4.43439 -2.9086926 4.099634 -1.7320433 -5.3829246 3.2811553 0.38010907 0.16484103 6.6429267 1.0015414 0.11509974 -1.5471247 -2.116935 -0.19705045 3.2243764 -0.12735991 0.04791929 -0.44325143 0.5898359 -6.544327 2.2246425 3.7258532 0.07434565 0.90846777 1.5395807 -3.05378 3.3856926 1.7048829 -0.08630745 5.6537733 1.8013949 -0.9485216 4.773001 0.9097521 -1.0785509 2.0588958 -1.250643 -1.3889017 3.2278726 -8.101698 -4.5799527 -2.079193 -5.6419387 -1.1087755 3.3799872 -2.1990283 -0.17931443 -2.015869 0.669798 5.7657714 0.7037148 -2.171462 -1.5981796 -0.0800363 0.55903596 0.25480846 1.2182987 -2.6729493 0.8986053 -3.297107 -3.2421942 1.3403555 -1.8520136 -2.9433298 2.4743116 0.8323941 -2.517241 1.2154866 3.7014182 3.8691049 0.34140086 1.2081091 -2.7124984 2.1226456 3.5043154 -4.009793 -0.07600008 -4.2101417 -1.6600145 -2.8414237 -6.5030336 2.2480502 -5.448525 -0.9341446 0.26241887 1.6176953 1.6816009 2.1303918 1.1579396 -1.7541981 -0.9010531 6.737167 5.616933 -3.0599864 2.695754 4.984588 -0.18297325 -2.4888406 -6.437094 -5.1705036 -3.328102 3.7826939 3.9990277 -3.1197333 -0.8626926 1.2226639 6.183946 1.4816309 1.5812591 -1.2984432 6.8319135 -0.51129276 0.13214433 -4.232227 3.2531834 -0.7212586 0.92997104 2.4910564	5-[(4-hydroxyphenyl)methyl]-3-imino-4,4-dimethylpyrrolidin-2-one is a member of the class of pyrrolidin-2-ones that is 3-iminopyrrolidin-2-one which is substituted by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a member of phenols and a member of pyrrolidin-2-ones.
5375469	2.1690967 6.767808 0.05264455 -3.6602254 0.9956916 -6.343106 -4.4164486 4.0044856 -0.109581396 2.1200285 8.132728 -5.92043 1.1964653 4.081361 2.6523373 -1.5100851 -0.45232838 -0.9204401 -5.6587715 3.7265062 -5.8093143 -5.7307215 -0.55375385 -4.354847 -3.3656554 0.467872 0.27239907 3.689135 -2.3854308 -3.9165647 -2.717636 -2.3334115 2.2610588 3.207067 0.45620447 6.4427505 -0.7653434 5.3792233 1.324971 2.8794396 -2.6973135 -2.776902 -0.8036814 -1.6158837 0.5062547 2.494524 6.638274 -3.1426764 -2.5710797 1.4594127 6.282075 -1.6970255 2.536749 4.957642 1.9860215 -1.814516 1.3381002 -0.597708 -5.044493 0.6723696 2.660047 -0.08586056 0.64626217 -1.7394332 0.46915394 2.330125 3.2204905 4.236765 -1.1369392 -0.037103117 2.121306 -3.2402492 -0.3996215 1.1449069 -2.882171 -3.9686868 -1.4408815 2.7160199 9.069852 0.96295404 -0.71110785 -6.486949 -2.521606 1.0834099 2.209955 -4.0604506 -1.7885696 1.2058077 2.9860568 1.6906154 -1.6462224 -0.7779322 -0.7311921 1.3951128 -1.1337532 2.2942843 4.41068 -2.741856 -2.9124508 1.6401124 -1.2987351 -0.70266664 -2.790015 -0.9113644 -2.8794646 -1.3496072 0.4809509 -4.506591 4.9862413 -0.103771694 -7.9474883 -0.29673794 -0.5674941 0.08344704 1.4781442 -2.5836167 -3.9682345 -0.6383828 1.0461296 4.9576654 5.061105 -1.0449879 -4.2667685 -7.487659 6.248889 -2.9183078 5.1345215 3.553188 -2.404204 1.3503424 -1.2470306 -4.2629266 -5.1564226 2.0641656 1.4945691 2.9040751 0.7111622 -7.600499 5.651043 3.3268218 1.928284 -1.9073595 -1.8212118 3.7899525 7.3290935 -2.798881 -0.6923342 7.019415 -1.838701 -0.47506472 3.9137661 -2.3600314 -5.7063904 -2.3259015 0.8864041 0.29576087 3.8106477 0.7253121 -0.83613545 -0.65732753 -3.435811 0.41546893 -5.0827284 -0.071536474 3.5876305 -2.7698197 4.970139 4.8900394 -5.324106 -5.212166 2.1410189 1.736656 4.729146 -4.6416264 4.7371206 -1.469413 8.708301 4.212193 -3.4802377 1.6956135 2.4854388 -0.4475491 -4.7696075 -1.7474233 -0.047705583 1.7896186 -5.635812 3.682991 0.82752395 0.28754836 5.376313 3.4932632 -1.6193473 -2.2562037 -8.229484 -1.1543244 0.96649075 -2.1698878 -1.0980573 -2.04222 -3.7815087 -5.3704844 3.672631 2.7975957 -1.5881212 -0.35643202 1.4526055 -1.6949639 3.9996767 4.791803 -3.5728261 6.1371346 -0.4852711 4.1275306 2.2434323 -2.874717 -0.68315804 1.1830876 -1.451797 -1.182711 1.2136288 -3.132238 -4.770127 -2.4322543 -1.5548623 -2.0626764 11.215198 -6.031753 2.626795 -5.741877 0.016820267 7.9886355 1.6208471 -0.7781013 1.2879901 0.86537766 -4.035353 2.2501438 3.6042845 1.3956344 3.283324 -4.4716387 -3.2755525 0.87060815 1.615278 -0.75996506 6.356949 0.7511358 -4.328798 3.497044 -0.24379238 6.5646467 7.0537004 -2.3094249 -6.901524 -3.6553195 4.9185286 -4.6196814 1.8852713 -7.1105585 2.8547819 -3.1090055 0.2079139 3.2554586 -4.7212234 -0.10020794 0.40719935 2.790352 3.2291205 3.7465508 2.6464396 1.3262403 5.815615 7.532178 8.679341 -4.434251 6.1225066 1.7276466 3.26233 -0.99479324 -6.7765074 -3.7805052 -4.03946 3.3420188 5.435693 -2.1704538 1.5477955 -0.24386382 1.8029692 -1.3195794 6.6568 2.1748018 2.9464295 -4.523015 5.1466985 -1.1779022 -0.5834732 0.042401344 2.2953596 1.1140788	4-hydroxylamino-2,6-dinitrotoluene is a member of the class of nitrotoluenes that is 2,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 4. It has a role as a xenobiotic metabolite. It is a nitrotoluene and a member of hydroxylamines.
150191	0.8590309 1.1583321 -0.0805105 0.52695954 -3.0717328 -0.18255061 1.2378567 0.4864346 -0.01860568 1.7809922 3.160046 -1.4016743 0.22945547 0.1207809 -0.009853363 -2.8339887 -0.8014341 -0.58959883 -2.4941573 0.9940442 -2.685307 -0.18333173 -1.6303363 1.0433891 -1.7221699 0.22353593 -0.9169601 -0.42814106 -0.28901753 -1.9144325 -1.623235 -1.6071736 0.8683454 1.321583 1.5805492 0.35104132 0.039770447 0.40095633 0.9859663 3.340329 -1.6955107 -2.164605 -1.3718841 0.07224896 0.5554479 2.4150937 2.5669215 -2.5123587 -3.5570574 -2.5757673 3.6339738 -0.2750389 2.1447334 2.2322347 2.1377423 2.0444577 -0.37905982 -0.13640222 -1.9891083 0.17354327 3.06113 -0.5698801 -0.42328462 -0.9799585 -0.98336625 1.2006938 1.684715 2.1912606 -1.0176455 -0.5695244 0.9813269 -0.9554447 -3.057567 -1.025936 -0.37392613 -1.3855492 -0.09797168 -1.1384511 2.6564429 1.1555744 -0.44800788 -2.6090322 -2.3153946 0.95397776 -1.1846014 -2.3520436 0.32339042 2.8458078 0.87407774 1.7364619 -0.14381884 -1.0769831 -1.8306427 -0.23446108 -2.4614086 2.1699169 3.5063448 -0.9678477 0.0065326393 -0.2981154 2.3263707 -1.3395703 -2.3039782 0.123888955 -0.96158504 -1.5369811 0.14591148 1.5783628 1.0812929 0.3111516 -2.3375041 1.1617428 2.2215972 -0.089923024 1.3364022 2.143598 -0.96434724 -3.513102 0.06788504 -0.032808036 2.4637477 -2.3802137 -2.433671 -0.7219943 -1.2138969 -0.22866455 1.6418862 0.92245394 -0.020153493 0.46109426 -0.092869654 0.22670272 -0.9290293 -1.0727065 1.0559099 -0.3966404 3.8704262 -1.0978465 1.2509981 -0.39130056 -0.12565395 0.021112308 0.51651555 0.88261414 2.3489926 0.43181348 -1.4619857 2.2871773 1.8904899 -1.3304557 0.6658292 -0.81237316 -2.6981468 -1.2231587 0.41301626 0.58927786 2.4279332 -0.7838452 -1.3168515 1.7985098 0.43272632 0.6526221 -2.0285647 1.135042 1.2755175 -3.333903 2.8625937 1.2530565 -2.1649148 0.2936188 1.0173062 -0.52530843 0.59114873 -0.27760053 1.3950688 -0.08607208 1.9102105 1.4730768 2.1386251 -0.6911562 -0.3458232 0.53615606 -1.1190952 -1.4056442 -1.5143114 0.13629827 -2.2360134 1.5683956 3.1695046 -0.43612796 1.7939515 3.0675335 0.6327751 1.2474295 -2.1327 1.0149279 2.8685064 -0.90606844 0.31658316 0.1967024 -1.3858434 -1.7314496 2.1060545 3.8102274 -0.35531533 0.10737199 1.215532 0.3754178 2.2885683 2.5437536 -1.9072893 2.1511106 0.38617685 0.86883986 2.1789312 -1.5381446 -1.0310769 1.0512561 0.6896866 1.3495743 1.0278163 -4.193745 -0.22385913 2.4471035 -1.6017989 -2.8281286 0.9893209 -2.2040641 1.4072989 -0.7713326 1.489089 2.6654892 0.9239787 2.8936615 1.1500118 -0.29773346 -0.37192696 0.12673926 0.61847126 -0.12940297 1.9405525 -3.148537 -3.5443213 0.7018531 0.4625349 -0.73537576 1.7499852 1.6253673 -2.5376465 -0.45378172 0.72999394 1.033651 1.9352458 3.1011972 -0.4225541 0.26042205 -0.1880306 -1.7334676 2.2855277 0.60625696 1.4573188 0.5582478 1.2755516 0.86958385 0.025304526 -1.2806038 0.12153768 0.61886525 2.6359978 0.9046253 2.230687 1.3523769 2.4502852 2.9982781 2.821176 -0.7479101 3.739225 0.87656975 -1.1257461 0.115379065 0.22236778 -2.7734783 -3.6342068 0.5665424 4.1399126 -2.6980882 -1.3568444 0.061717477 -0.29877585 1.6022896 4.873303 -2.2534418 2.8504632 -2.7715402 0.15709594 -1.8947825 -2.036963 2.0116746 4.0756855 -2.316692	Sodium tungstate dihydrate is a hydrate that is the dihydrate form of sodium tungstate. Combines with hydrogen peroxide for the oxidation of secondary amines to nitrones It has a role as a reagent. It contains a sodium tungstate.
5366876	-1.6963017 5.6358852 0.41933274 -2.7326987 -3.0141637 -6.628086 -3.7852879 0.6513886 -2.7775075 2.0767388 4.3732944 -5.8083577 -1.7551208 2.7390704 0.82416004 0.7133224 -0.2804562 -1.7039086 -10.475097 3.6379764 -5.0844193 -3.8768866 -1.4298015 -4.3407607 -2.9123821 2.4418263 1.4717644 3.1764214 -2.415873 -5.5699544 0.804478 -2.7354658 -1.3283274 3.5106544 4.7105045 3.4143188 -2.3991601 3.3204913 -2.3715045 2.0582612 -2.9191566 -1.2888752 -2.860956 -0.09365418 -2.702216 0.8055612 0.42814925 2.289414 -2.2135346 5.0173206 3.4991016 1.5355676 2.3484302 1.1655263 3.7345066 0.46123764 1.02284 3.7821343 -1.4946773 -2.5248907 0.5832797 -5.6736875 4.3859973 4.2890897 -1.022952 -0.1960097 3.1260633 -0.1261206 -2.668196 0.28721505 2.0550296 4.203696 -3.407958 0.98288554 -3.0381808 -0.09946574 -3.8179786 1.4043534 1.2625077 2.9993057 -3.114204 -2.9480128 0.19219866 2.7037258 1.6698921 -3.9793038 3.1797864 2.5819004 6.049483 0.18116757 -0.4756202 -3.3276696 -0.44332334 0.61587685 1.9666609 3.3342671 -0.27424222 0.6382993 -1.8556839 1.3760602 3.79827 0.8242164 -3.7874281 -3.917102 2.1465046 -2.6440191 -2.7094214 5.63549 0.1684418 0.32971665 -2.4642293 -2.6617877 -3.5591946 -1.6777214 2.5537214 -2.0985727 -3.8872404 2.363101 2.4987915 3.3964489 2.3534448 2.1423945 -4.611079 0.2867256 2.0904286 -2.3826637 3.9437234 6.693909 -3.251419 1.9049728 2.2141464 1.963881 -3.2628558 2.1243725 4.5118704 -3.2167025 -1.4272518 -1.9731698 6.829049 -0.09403393 -3.444891 -0.6631271 1.3370048 3.523963 6.9850745 -5.4941273 -1.0394706 3.043452 -2.8256052 0.66488653 1.3065368 -0.68762445 -6.2174716 1.9810536 1.5651742 1.137128 2.9900482 4.1746726 5.284055 -1.7029839 -3.4667685 0.5920044 -1.2981284 -2.4340987 3.21369 1.2241399 6.8143888 -0.4943806 0.37121826 2.1174881 -0.36156878 5.763616 1.5753461 -2.6778433 -2.754408 1.5464418 7.6128387 5.622528 -2.9013157 -5.8841486 -2.2380779 -1.0560461 -5.022318 1.1092498 2.4547534 0.31067532 0.027704962 -1.1671379 3.614041 2.3370373 3.3144453 4.1442943 1.0842139 -1.2790611 0.55944437 3.0428708 1.8508835 1.109082 0.49464077 -1.7683147 0.48624146 0.9695722 2.8730354 1.2563237 4.180829 -0.62095666 -2.2724903 -1.3165259 2.7875924 -0.5565566 3.4767787 0.16483909 0.5285663 1.3884044 -1.019926 3.3539612 -1.1781753 1.2837956 3.4198804 -2.9129095 -1.4272178 0.079688475 1.5250663 2.383073 -5.1870728 0.15555999 -1.8937672 0.93251145 -3.0544763 3.7607315 0.29940414 1.5809505 -0.35669026 0.35135964 2.401227 -4.207988 0.85558623 0.054164313 -4.371533 -3.0500371 -0.07853521 -2.420939 2.0614011 -2.197649 5.827364 2.2439296 -2.2171674 -2.0894852 -0.90162456 3.7969594 3.2057695 2.7194905 0.682176 4.8920045 0.6153163 -1.4263235 2.5060334 -2.621737 -2.1040583 2.1794121 2.0917509 -2.7586274 -1.1096698 -1.6471827 -0.29600185 1.2632546 3.1486692 1.1065598 4.43195 -2.5828168 1.0891293 -1.5570861 -3.953696 0.1852091 5.7176423 5.375958 -0.79702175 -1.820364 1.7822853 0.5915704 -1.5363954 0.5480664 0.006557569 2.0890574 7.4975247 -0.8518327 -1.9925783 1.1924688 4.7636514 3.1327379 1.7632339 -1.1187667 5.813221 -6.134081 -0.37777466 -4.4971523 -2.814881 1.8076153 3.4486475 1.4232166	(1E)-2,3,4,5,6-pentahydroxyhexanal oxime is a pentol consisting of 1-(hydroxyimino)hexane with five hydroxy substituents placed at positions 2, 3, 4, 5 and 6. It is an aliphatic aldoxime, a pentol and an aldohexose derivative.
15596091	-0.61981595 3.767866 -4.840338 -4.8184958 -4.033727 -6.3988547 -7.5672708 3.9682221 1.2718558 5.6694894 6.9144773 -9.053696 0.5960205 15.856979 7.2898545 -2.1119034 10.838333 -2.720067 -16.051184 2.7106671 -3.0087328 -9.3987875 -5.099464 -7.79586 -1.4641099 -2.383342 0.83675563 14.532327 -1.2322141 -3.3096178 1.2563312 -1.2583773 5.4232917 3.753837 6.317221 3.6125333 0.6935184 4.274423 0.7603967 -3.3743944 0.026512414 1.4221113 1.7424891 -8.318091 1.6368041 -2.6819391 7.9754267 -4.10009 1.2045064 10.006893 8.511468 -4.3945756 6.421945 7.1840725 2.9458377 2.3715131 -7.038253 -4.146304 -3.9817214 -2.8768508 1.0844573 -4.1292543 -2.6673427 5.8543267 -3.3131769 1.5026509 2.8177006 3.6487887 2.7318149 2.567548 3.460569 0.23347217 -5.254534 -0.5237353 -1.2110968 -4.388174 -10.939265 11.540705 10.986528 4.679141 -3.148837 -3.886943 0.6119336 2.0323443 1.6927364 -2.0381887 1.2807469 -4.567165 11.225752 -4.6136613 -1.9521412 -3.0114427 1.3292886 0.66466314 -1.0948299 0.97830075 4.094208 0.8861121 -3.40598 -1.9744751 2.081393 -10.341345 -11.814334 -2.7160938 6.6544614 2.9028003 -0.76947707 -4.4652853 4.6949973 0.1116916 -5.17139 0.6007819 -4.0411615 -0.7788307 8.145903 -7.94256 -0.120130114 -0.13626757 7.10368 11.036671 5.46568 2.092152 -1.7137003 -3.2148893 7.12263 -12.3677 8.636388 6.911077 -6.4198537 6.00145 3.91285 3.258529 -13.356026 5.5245004 14.774788 5.6604314 -0.5728875 -1.5951409 10.679822 13.646581 -5.658698 -3.7229586 -3.4689982 8.920394 10.588626 -12.442448 -0.59844315 2.477063 -12.491272 0.24813776 3.011134 -2.3516378 -18.384491 5.2593765 -0.3681899 -0.10330644 8.287756 6.205425 4.503868 -9.533845 -8.149308 2.1259422 -2.2097878 -8.407479 6.151894 -2.8445392 10.44703 8.225795 -5.554478 -3.560009 0.36401555 6.9418283 6.9356365 -0.8839829 -2.0412636 -2.2670736 7.446513 6.1942387 -2.8714738 2.8386285 3.9000294 -0.8559366 -10.179425 -4.0062895 5.3553658 -2.2389762 -7.9197845 2.4831724 1.7100232 1.3015789 5.9765177 2.8890784 1.3623077 0.6282848 -5.243696 -0.9434181 4.6312137 -2.717189 -0.43160343 0.8148559 1.1759365 -7.6108646 2.6611238 6.133596 -1.6857655 -0.856079 0.48397538 -5.1254463 5.568509 3.1331046 -3.7333753 6.4541025 -0.85389185 -3.3170042 3.311145 3.3453572 0.90270305 3.0500948 0.32840323 -4.1567802 1.8982252 -3.8919976 -7.611312 0.8632926 -7.748397 -1.1210555 5.373507 -1.2341917 2.6842854 -4.2824125 5.1398377 8.09209 3.4094248 -3.6877713 -1.7260532 0.34166792 -1.5461724 0.18818097 -2.8464108 -5.460698 1.0973074 -5.8817673 -5.7086725 -1.4764118 1.0803235 -0.8570812 4.0597606 0.75797075 -4.542038 1.8445394 1.8478714 6.7670383 3.3865302 1.7217041 -2.4823632 -0.8708836 5.344527 -8.641009 1.332991 -6.986679 -2.7514412 -7.314681 -5.865358 3.2622888 -10.485115 2.4270315 0.27149078 2.0257263 2.1340196 4.9526567 1.952328 -4.0528917 -0.020829203 11.720615 9.667454 -2.899844 3.7365324 6.187058 2.0997214 -1.466796 -15.075829 -3.1787271 -7.509686 7.036561 4.776615 -8.959415 -0.77072823 -0.90686417 11.275165 4.3941684 2.8421936 0.34189534 11.392293 -1.4620163 0.26562548 -9.225319 2.9722269 -0.7556304 2.3515384 5.2040086	Shamixanthone is a pyranoxanthene that is 2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one bearing hydroxy substituents at positions 1 and 11 as well as a prop-1-en-2-yl group at position 2, a methyl substituent at position 5 and a 3,3-dimethylallyl group at position 8. A secondary metabolite produced by Aspergillus nidulans. It has a role as a metabolite. It is a member of phenols, a cyclic ketone and a pyranoxanthene.
656602	5.533096 9.763764 -0.13156328 -3.917156 -1.2885009 -6.439478 -10.902116 2.587324 -5.2353516 8.539042 5.947402 -2.332285 1.2462623 7.920943 1.015837 0.77390546 8.236166 0.49556255 -7.977546 8.065161 -7.0595903 0.12630802 -2.8755395 -8.480988 -5.337633 -1.7244085 -0.96985996 13.47859 -2.709622 -4.522696 -2.1965518 0.4603924 0.2693133 4.540343 3.4200876 0.6520349 5.520975 5.408257 -2.3121488 -0.3870597 -7.3702435 3.855776 8.292808 -0.5553849 -5.280744 -6.1546082 8.705041 -5.50624 -1.6200663 1.1315904 8.832353 -1.8328644 6.3522015 -2.2375145 -0.47273868 0.20688511 -1.7946013 -1.7088096 -6.4934754 0.07337985 3.0283408 -3.3652742 -0.96127445 10.37534 0.5751072 3.954437 -3.0479157 -2.471585 2.1605678 1.7291582 -4.730853 6.9984174 -3.7915044 3.8311749 -0.31368664 -2.4066665 -5.2867947 9.30066 5.5687046 5.1885905 1.1235559 -1.3984225 2.9003637 3.1049075 -2.7382262 -6.679356 6.429431 -2.4860554 15.742787 -2.8287978 -1.042958 -8.553034 -1.2351015 3.809082 -2.403804 2.1745563 -0.016311392 -1.4675087 -5.002599 0.1279285 -0.587105 -3.694076 -5.5028124 -1.7396966 0.6634617 4.102506 -4.0020833 -7.0333576 -0.38529256 8.352985 -5.149952 -3.212955 -1.1253002 -2.5331364 5.553153 -4.6817646 0.47955322 3.5695703 2.2756827 3.7977324 1.5905256 -1.6185435 -6.028839 -2.969692 8.886152 -11.766938 9.085963 6.5971537 1.1992385 5.575659 7.304357 -1.7605684 -10.706348 5.792041 6.2527504 4.567164 0.934216 -2.31919 -0.59978205 3.1159923 -4.896869 3.356675 1.7255203 3.720854 10.5890665 -8.75494 -3.30238 6.69226 -7.8208046 4.5226054 7.7465167 -7.940118 -9.000905 1.8060329 -0.8239243 0.5817025 2.3885226 3.5787323 5.670188 -5.977819 -5.6002593 -0.9957316 -9.222454 -3.6983557 -4.4025273 -2.8070505 15.434209 6.036834 -5.9002132 -3.038984 0.5430393 -0.6530785 7.189035 3.285318 4.6507773 -5.408613 5.4356756 4.3320045 -8.492829 1.1281759 8.052674 4.1494746 -5.2282963 -1.6991513 5.2341304 1.2329961 -6.9569287 1.4599996 -2.065441 2.7014775 11.3586645 2.3645356 1.2994812 -5.6783047 -2.5921268 -0.90967405 5.0460806 0.89408284 -0.88254744 4.8882885 2.3993568 -8.888299 5.311133 5.4933 4.1107206 3.3398428 1.6513228 -1.0880781 6.2250977 8.80887 -0.35935384 4.023804 -0.8763855 1.1460007 3.4924598 4.8985133 -4.3649545 -0.060836934 0.2229374 -2.301051 5.7208433 -9.647974 -6.722455 -4.2274117 -9.032614 -4.6111465 2.607986 -0.3437109 2.2838268 0.7593634 5.574948 9.783312 5.8916073 -1.3707445 -1.0571197 5.080292 0.9005716 2.773005 -1.1012715 -2.115826 -1.6851481 -5.6122923 -3.129223 1.5915861 -4.140876 -2.1046314 3.6221664 1.6023327 -7.416769 -0.55061567 1.5183592 9.751204 5.9482245 -3.9024 -4.6685033 3.844407 5.631326 -8.478391 -0.0155280605 -3.2768927 -4.235941 2.773489 -6.1042128 -1.1339463 -6.4209957 -5.5537667 -4.7607455 -2.3178196 3.247687 5.2349496 0.51375616 -3.309158 3.2745013 8.382484 14.041869 -7.118501 -1.028986 -0.63798505 -3.4431014 -4.984952 -10.294061 -9.832642 -9.136812 4.341387 1.3338845 -4.6166368 2.9081008 -6.70974 3.6772768 0.74645054 3.080814 1.5795994 11.517078 -2.6731257 3.2678494 -10.684984 0.7576776 2.6020443 1.0870336 6.2048426	Flutropium bromide is the organic bromide salt of flutropium. It is used in Japan for the treatment asthma and chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-asthmatic drug. It contains a flutropium.
11719	-0.5064666 0.36956406 -0.94230807 -0.9679151 0.5006885 -1.4304658 -0.6577551 0.8318013 -1.0722386 1.0002298 1.0516909 -1.221789 0.93682957 -2.4157317 -0.43464783 -1.6336436 0.12135404 -1.2359889 -2.421616 1.1496975 -0.65673506 -1.5867206 -1.0644325 -1.292479 -0.33309174 -0.106658146 0.9960219 0.7132089 -0.8808759 -2.487557 0.16028827 -0.96843904 0.20127599 2.6381366 0.84628105 1.1949956 -0.8529136 1.4043643 1.2620615 1.3350124 -1.0616623 1.0482569 -0.9422045 -0.27315298 -1.1594384 -0.43106025 0.009720266 0.13137245 -0.8780912 1.7403126 1.325882 -0.1985027 0.6200004 1.0618529 0.7512756 0.21860519 0.9240937 0.2131649 -0.8880441 -1.0933281 0.9416164 0.2940892 1.7069869 0.36467606 -1.5153455 1.470174 1.1821078 0.90845025 -0.600187 0.8088157 0.8345453 1.3201278 -2.8802893 -0.11539872 -1.2030318 -0.4246916 -1.1820974 -0.85629946 0.8443331 2.4983773 -1.462646 -1.1750969 -2.0236664 2.3520048 1.0635263 -1.601485 -0.55384177 0.20350747 0.6110556 1.0336801 -1.5232825 0.8490233 -0.8461089 2.4113934 -0.47096834 0.13203707 0.5632065 -0.7871337 -0.3722088 0.011844769 1.3260144 -0.20488317 -1.0240084 -0.32964393 0.19054702 -0.891946 0.052617565 -1.1770154 -0.20723595 1.1156563 -0.7688272 -0.7432089 -1.5444725 0.39356795 1.1014864 -0.8182025 1.5251188 1.0923767 -0.32115608 1.0435816 0.14490576 -0.571983 -0.24347197 -0.37438214 0.2100108 -1.1082416 2.520419 0.79298925 0.30589035 1.0987474 1.6753012 -0.34185964 -1.4921285 2.600994 0.16683716 -0.8377979 -0.9230837 -0.07699475 2.8649158 1.0431576 0.28274217 -1.4290307 0.00452967 0.37305593 1.3619397 -1.839825 -0.95655066 2.0346286 -1.7272121 0.002023749 0.031381868 0.27152613 -0.6574443 0.4917384 0.7084359 -0.67605567 1.4739186 0.1394191 0.99868786 -0.9441657 -2.1755002 -0.82937264 -0.94878 -0.8351473 1.2971522 -0.92652035 2.2662332 2.0554216 -1.7882935 -1.2580907 -0.770246 0.61071897 1.5262681 0.17672431 0.57969075 -0.9184227 1.4459784 1.8570259 -1.223031 -1.9060471 0.52487 -0.59840864 -0.3511502 0.59194934 0.63034606 -0.049668763 -1.3350238 -0.07725301 0.50084364 0.6742606 2.3307462 0.5835996 -0.0068681464 -0.11378728 -0.97806174 0.40340376 1.3336565 0.410492 1.0975322 -0.25169304 -1.3622452 -1.1291738 0.5463757 1.7457443 -1.333864 -0.8396735 0.9359873 1.4631823 0.7157979 1.2439336 -0.0058799274 0.83965784 0.18756232 -0.42587125 1.3558153 0.7180326 -1.2608436 0.16846676 0.27634135 0.41993362 0.52927834 -0.33661866 -1.3099523 0.52792203 -1.4666433 0.39409727 0.38076395 -0.4693507 -1.3395321 1.1343255 -1.1540084 0.89697367 -2.221036 -0.08416295 0.6624391 1.4826977 0.53246105 -0.803687 0.2920081 -0.3508557 1.199678 1.6603045 0.40038782 -0.45202577 -0.5028856 -1.2691866 0.5964678 0.037864305 -0.39349258 0.653949 1.2506604 0.19959068 0.09953585 1.0358484 -0.6962112 1.1255 0.85437137 -1.4482201 0.6297018 -0.7352384 0.46962637 -1.0260265 -0.6452769 -0.842308 0.23651287 0.45180276 0.65438056 1.8041505 1.5586488 -0.105693296 -0.63711977 -0.124166295 1.452425 0.56821424 0.28845945 -1.4610102 0.46986395 0.6983465 0.18592581 0.5164064 -1.3022697 -1.0081477 0.07981695 -0.05734294 1.3576002 -0.72991455 0.4243559 0.7138128 0.27420592 -1.3196957 2.6044436 -0.98382163 0.6523439 -0.74058646 -0.27831608 -1.808165 0.15995744 0.76246727 0.6477302 1.4136829	N-methyl urea is a member of the class of ureas that is urea substituted by a methyl group at one of the nitrogen atoms.
25137957	3.573017 10.01837 -2.1159067 -4.7623544 2.0465748 -4.884189 -12.249173 5.557164 -8.915109 5.8707676 7.3265214 -10.055434 -2.4543207 10.217859 1.4286803 -2.5458093 7.18726 3.9530199 -6.081038 5.458951 -5.1509385 1.2653108 -6.5456276 -10.976919 1.512748 0.9406608 0.308248 11.79375 -6.2150383 -7.9977255 -1.5413809 -2.136947 -0.23265561 5.291996 0.32298836 2.5151563 3.2550564 6.692983 -4.708915 -0.6659488 -5.9436283 -2.3109193 7.791787 -1.5445764 -4.113333 1.4708407 8.126818 -6.1112995 0.51158255 -1.1073115 5.48427 0.42491117 4.216178 -0.6500027 -7.1919684 -1.4418724 -3.6256633 -5.8234453 -5.3475046 -2.9705021 2.3563097 -2.7357805 -1.6927987 6.0280395 -0.6627453 1.7820032 -2.7411528 -2.9121647 -0.9650591 2.840505 1.4576417 0.24635348 -1.4735607 -0.27875188 -2.206191 -3.531358 -0.5976432 11.279179 9.615222 8.349149 0.90201855 -6.0057693 1.1669106 4.5464125 0.6232072 -3.5820172 3.8191214 0.73454136 13.663118 -4.554082 -2.0027657 -3.7164204 -1.3875804 0.55402213 -3.5907495 5.8172846 -5.2713017 -0.36886162 -6.457876 4.4446883 -2.856798 -5.624564 -7.349388 -0.97738206 -0.65124744 3.984995 1.126896 -4.260587 -0.2524697 7.376294 -2.35964 -3.413882 -8.065563 -4.080777 10.333985 -4.863352 0.39722455 4.30818 0.22117212 9.7122135 1.6922015 -1.6922212 -6.266383 3.3144305 7.5912714 -10.595454 9.682466 9.673179 4.00177 6.57313 7.646544 -3.451664 -13.791319 7.418947 8.312603 3.0303895 -1.1236256 -2.006222 3.960035 5.109961 -6.27781 2.7282162 4.8294773 3.5416179 11.728125 -5.8919816 -5.7140594 8.423948 -6.6824555 4.394039 9.18493 -6.326244 -6.9720445 -0.2584151 -3.6986833 -0.7894558 2.8040342 3.6925728 6.6646276 -5.3040066 -3.605236 -2.4330795 -12.532808 -5.6475143 2.0858228 -5.5542254 13.802368 5.961514 -3.44496 -0.90702426 -0.62410206 -0.6929697 8.242425 -0.6719722 2.8616095 -2.6545289 4.7976017 4.0957565 -10.892353 -0.90298957 9.35948 1.2061806 -6.207542 -1.9613843 4.868239 0.47364974 -4.6479354 6.9639697 -3.9241223 2.1673987 12.16916 -1.5239842 1.1955785 -0.23519923 -6.7147155 -1.085302 1.0692573 0.52421635 0.19493954 2.5320795 4.398008 -10.285999 0.23759268 1.0877073 3.8379335 3.0529268 2.5697823 -4.7933645 3.3129308 4.30164 0.90046084 4.8196573 3.852309 1.4370354 6.5955777 -0.5949558 -1.9914758 -2.269826 -3.9464378 -2.1461058 7.146989 -8.185565 -8.368123 -7.476698 -11.196321 -1.0294569 2.7724986 -3.6906915 2.2158327 -1.6745068 3.7685244 5.578258 2.7442226 -2.076653 -0.9797721 1.3130373 -1.1010644 2.014127 -0.8573653 -1.8662672 2.1805987 -10.442433 -8.173193 0.20457974 -2.78405 -2.38786 6.028601 2.746949 -7.719701 4.9347324 10.067721 10.034585 8.539248 -2.2179556 -5.885982 -0.72801995 5.167371 -4.6382513 -2.4851248 -12.039693 0.9340103 -4.48064 -6.6934533 3.4953332 -4.6524396 -0.9013995 -2.7384124 -0.84287363 4.368763 4.7659082 -0.7823483 -3.170477 -0.24572274 9.517905 14.129937 -3.968785 -2.5713096 1.6764421 -6.038458 -2.7887154 -11.475431 -4.891326 -6.3213205 2.6315296 5.1626277 -2.8887727 5.135096 -1.3884039 4.2273054 0.30301145 1.8660961 1.3841612 11.200289 -4.7546215 4.6087694 -8.016896 1.9409219 1.8136184 2.1951396 5.1514826	Carphenazine is a member of phenothiazines, a N-alkylpiperazine and an aromatic ketone. It has a role as a dopaminergic antagonist, an antiemetic and a phenothiazine antipsychotic drug.
440589	-3.0724359 2.3659108 -3.4276948 -0.37719414 -0.5076317 -8.656561 -9.316683 0.8369943 0.1598034 -0.0714726 8.503661 -10.79421 -1.4568701 16.264334 6.7836275 0.116278335 7.3058705 3.1719005 -11.737169 7.020279 -1.56514 -4.3357663 -3.8528361 -4.3881927 -0.8985235 -1.5022633 -5.142771 12.576261 -0.32646877 -2.0939643 5.3175616 -4.622383 6.6088276 4.7656326 1.5000396 3.498505 0.6925435 3.093803 -0.7756976 -6.730408 -2.958913 3.7656107 0.5850862 -6.0437694 4.9377437 -6.9696846 10.955995 -8.2793045 3.2595835 3.502216 6.631006 -5.340306 6.4665875 5.3403172 -2.445965 2.262214 -8.95851 -3.4642084 -6.4121933 -2.1698 -0.45086253 -3.3806174 -5.8564596 6.630931 -0.1690096 -3.3386188 2.9391613 2.83434 -1.2519507 3.7844446 1.6766727 -3.2640567 1.7187812 -0.5074709 -0.11047178 -2.7630343 -8.932877 16.19421 12.260565 7.09812 1.0462523 -3.96776 1.3492453 3.0410557 0.7812058 -3.0145903 1.1630229 -8.463466 15.211443 -5.896809 -3.4647312 -6.2831063 -1.3223674 -3.4799426 -2.4974136 4.5702157 -0.4275362 1.4313576 -3.3957067 0.21336487 -0.36529475 -11.461504 -9.459953 -4.3021774 6.305356 4.563427 1.1701627 -6.391738 3.0751832 2.5765336 -2.6272314 -1.0804219 -3.303927 -0.95733595 12.836287 -5.5363126 -1.7073036 -0.019383155 6.493662 7.430246 3.7590268 0.3668285 -3.1234407 2.4644175 10.867834 -11.423666 8.136615 9.28981 -4.366214 4.150014 1.5489607 1.8861637 -11.364419 0.88840556 13.83079 7.839656 1.0071036 -3.1629572 2.0291553 9.722317 -2.7135706 -1.423893 -0.19833654 5.212974 6.358595 -5.2346497 -2.059332 -0.018329412 -9.397531 -0.21025182 6.5868487 -3.6403809 -15.693087 2.8322158 -2.4086006 1.438815 6.2255287 -1.7113084 -0.005248159 -8.366284 -4.621802 -0.40919697 -3.8779757 -4.425581 7.6714277 -4.901002 10.508952 5.9567995 -2.6177726 -7.565818 -0.8259826 2.4078524 8.241519 -2.3666172 0.86397046 -1.2830945 2.4115157 4.345775 -4.57294 5.524092 3.4060626 0.12252148 -8.991063 -5.3733015 5.0994205 -1.9890002 -5.916154 4.106411 1.0459715 3.6018944 6.5038595 -4.938361 0.37193704 1.3164778 -6.0245824 -2.157486 5.5861845 -4.091564 -0.6232448 0.4853161 6.599909 -6.7400184 2.5349874 3.0844915 2.5607073 2.2527869 -0.39300996 -3.5312417 4.4412494 2.8228436 0.09969571 5.449487 1.8928338 -2.4293747 6.0759444 4.5435686 2.9729292 2.7989893 -6.5694995 -0.56513315 8.053513 -12.068739 -8.062967 -6.626136 -5.3252354 -3.8260543 6.988032 -5.8272805 3.0241678 -5.1114273 4.7231464 7.4981227 6.333502 -1.9417174 -0.22736135 1.7181401 -4.612063 3.9849284 -1.0648634 -2.8755581 0.21603952 -12.309865 -10.1052475 1.1960051 0.21367112 -3.3643553 6.3679595 2.4357994 -7.8278775 -0.62336016 4.40415 9.158322 9.790913 1.559353 -6.60365 -0.67021465 4.4399023 -5.556557 -0.37519622 -10.447645 -1.8016946 -7.07921 -6.4247336 5.4212627 -10.737966 -0.044891298 -5.239134 2.197168 1.5014744 7.438723 3.097913 -7.0912604 1.8399321 11.449836 13.60009 -6.930454 3.490252 7.1150517 -2.9193995 -2.7959766 -16.185715 -5.661025 -9.212874 11.36847 5.651242 -6.3767977 2.3185124 -1.7977502 7.9360833 -0.62284076 1.1595066 1.8093134 10.251769 -4.947177 4.413123 -7.194028 -0.326731 -3.24795 1.6209514 7.7026706	Dihydrochelirubine is a benzophenanthridine alkaloid that is dihydrosanguinarine bearing a methoxy substituent at position 10. It has a role as a metabolite. It derives from a dihydrosanguinarine.
51351785	-4.216571 34.229115 15.46382 -11.4964905 0.8242885 -79.3762 6.2595577 7.1674356 42.776432 23.714596 6.650298 -26.14505 -30.981379 30.546965 23.275743 -20.76136 22.019276 -29.500687 -102.04155 38.740795 -25.622162 -60.576332 -48.075855 -29.218012 -42.67055 8.780098 11.036935 41.377686 -1.6499114 -28.83522 5.6116257 -7.256119 11.934912 36.48583 76.89128 4.89959 -17.894344 45.275677 6.0576463 -0.39499587 -38.224697 10.348448 -9.298645 -5.8935604 -22.36378 5.078172 -1.7967631 27.157831 -4.8604274 80.27004 38.432617 -16.542856 46.15498 13.991021 64.598595 -5.326888 -16.931856 30.070667 -18.939388 -16.894613 20.156668 -36.03222 5.4434514 34.267467 -24.06709 3.324188 19.596779 9.688572 6.9440527 -29.421064 7.233521 22.989729 -49.847214 21.5333 -2.4734745 -21.521341 -71.58006 47.29989 -0.40076834 5.516938 -39.662624 -26.965103 -22.236397 13.171872 20.803392 -7.938698 39.756527 10.710507 39.476616 -16.50203 -5.612393 2.1765277 8.479394 10.200457 -9.429838 -18.937479 40.04336 10.417798 7.4314594 -12.874261 41.52394 1.1733663 -58.40743 -6.4663396 24.923218 19.976313 -3.402992 2.1400645 13.916315 26.670017 -33.88546 23.913755 2.6449807 -8.7815075 54.694626 -36.06565 -21.988325 19.721209 46.389465 42.069412 48.939056 15.1033745 -42.04089 -7.152953 25.460426 -92.82078 71.667274 42.356644 -46.859795 40.334503 9.141646 10.936345 -55.337715 67.20737 89.64559 15.600813 23.15729 -7.752244 76.40557 58.64893 -38.74599 -0.5518604 11.321909 24.192884 91.565155 -53.065872 -29.81507 68.50735 -62.612255 11.779561 30.874561 16.414886 -53.191257 18.70745 3.3811517 22.97848 74.45225 54.024002 89.49368 -21.222673 -81.2258 8.920923 -38.45097 -12.406965 26.749468 -12.783696 107.93963 37.897778 -50.12701 2.894147 36.187122 55.43595 29.3521 -8.385988 -19.285234 -3.339116 63.70578 55.46278 -14.514169 -16.191397 -40.112293 11.43926 -44.10167 -1.0938246 13.392386 -9.669108 9.101677 -29.611069 14.148473 -0.86583316 25.082077 37.68648 11.922373 20.71417 1.5581197 28.853111 13.448063 3.5625072 7.1980996 13.80492 -1.8588223 -5.9936996 27.618456 58.67145 22.122467 -5.551476 -8.483157 -0.9323337 3.2418666 35.36795 0.5739209 -9.104461 -31.11296 -24.985481 -19.023718 28.308792 -5.551055 1.8601079 30.881819 -24.502964 -12.101328 2.851721 -9.001284 39.337685 -29.689146 -32.7605 -41.278008 12.698356 16.671993 21.407766 1.7354901 14.484655 6.4095306 -1.8858393 -3.3679724 5.1887603 50.24762 -10.430544 -56.38964 -30.873915 -12.259714 -1.4061831 0.42625728 -15.49425 33.409866 13.4264555 4.356499 -27.39548 -12.131848 0.7353161 15.858232 11.432877 -20.316107 21.582912 27.034039 30.271387 4.129092 -63.209835 -28.362947 11.378375 -27.511145 -33.423885 6.9716945 -6.1156683 13.835347 -10.613868 29.871788 23.036457 41.11609 -11.899086 -1.438391 1.3305162 10.630972 2.4439065 62.16398 61.781048 -5.2401476 -28.90768 31.948267 24.269226 -3.7639823 -5.495582 -3.2267113 -2.1845596 45.615604 -35.685024 -22.885386 -19.980423 54.510403 18.748314 27.30345 -15.468633 69.71856 -5.9199076 18.752577 -61.034668 -10.290789 -7.6065903 33.898907 18.991276	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
11847	-2.395765 -0.681309 -1.9912069 -1.0355427 0.18765341 -2.7942114 -1.2763232 2.9887545 -1.1512644 0.8314285 0.23904496 -2.644513 -0.034093708 4.5303955 2.7432315 0.72752994 2.4174464 -0.26479074 -6.5107327 0.9009994 -3.4837184 -0.7210832 0.5493841 -3.129459 0.839008 -0.84775937 -2.1943212 4.380521 0.5120893 -0.11490409 -0.6659573 -0.8910215 2.824977 0.9181556 0.612159 0.9833108 -0.17688738 0.5917792 0.54596037 -1.4348952 -0.2828054 -1.584986 -1.9803464 -3.6072953 -0.18170837 -0.97117627 3.9156423 -1.4027311 0.301209 2.5772958 2.5387585 -0.79570395 2.2036393 3.857017 -1.3920181 0.079490125 -3.2486038 -2.3543112 -2.0230591 -0.96496046 -1.3778354 0.9165823 0.04683411 -1.4831302 0.16588104 0.9295248 0.19340236 -1.4247928 -1.4520786 3.7545078 1.1694442 0.0028280914 -0.20547831 1.0419393 -1.1677451 -1.8228022 -0.5431131 1.5622245 5.885071 1.3574904 0.82372934 -2.1174374 -0.93964154 -0.62776256 -0.69701385 -1.9981661 1.0619072 -0.87275994 3.6696327 -0.63397056 1.1303684 -3.4573505 -0.43372926 -1.4546342 0.15962465 2.0471642 -0.7566588 -0.92573684 -1.2563162 0.3971752 0.24651338 -1.4156075 -3.7151072 -2.309735 2.016384 0.9174659 0.2765702 -0.57084864 1.2298129 -0.06391612 -2.5550015 -1.5941527 -1.5639691 -0.5341642 3.4842367 -1.1412861 1.2064193 -0.6007256 2.841786 2.6701207 0.92119265 -0.8291027 -3.9980104 -1.2972535 3.225179 -2.908439 1.5180922 1.8302094 -1.4261796 2.361653 1.4852438 -1.878361 -5.093839 0.57780707 3.7847548 3.214903 0.2568748 -3.6190681 1.9719527 2.537938 -2.3225296 -0.6768325 -0.18569152 2.8348448 4.624839 -1.6454625 -0.79223293 2.243536 -4.047107 0.13365132 3.148388 -3.0735476 -8.098231 0.4142632 -0.46052462 0.20386752 2.8881388 -0.5193417 -1.8576231 -1.0547442 0.69692147 -0.79886335 -2.2161777 -0.88961864 1.9765311 -1.6107595 3.9061112 1.5569515 -0.45105058 -2.0176175 0.45846456 0.5899089 4.381604 -3.497338 3.2497878 -2.1824358 1.2740121 -0.7227968 -2.7655017 1.357848 3.0262427 -0.3022585 -1.4317503 -1.7478849 2.9305918 -1.151083 -3.0940113 1.2428522 -0.82493305 0.32593554 3.2156932 -1.448976 0.121428505 -0.030006513 -4.8600287 -0.105688445 1.5136865 -1.8633761 -0.6392459 -0.44032604 1.210133 -5.1132607 3.8605957 0.95864755 0.9700541 -1.2115682 -1.4031627 -1.3897072 1.6797965 1.4775171 -3.8005443 4.5267296 -0.08451362 1.3244027 3.3085606 -0.62859684 -0.87549657 1.0148798 0.15828046 -1.3170965 2.5305638 -4.826236 -1.5113152 0.5898955 -2.5620909 -0.29485476 3.1199925 -2.8497427 2.2594485 -3.226658 2.7150989 2.542406 1.6545986 1.6425028 -1.2859137 -0.88985395 -1.5922896 0.23771921 0.55303335 -0.056443408 1.3850572 -4.561575 -1.2351347 1.343186 0.9590414 -0.4980652 1.8552629 0.09585156 -1.5816746 2.3704576 0.49899405 3.0414681 3.7006822 0.6778962 -1.9274156 0.3168815 1.123872 -5.48474 1.9867072 -1.8365378 -0.8379663 -0.48881093 -1.4622872 -0.0056558177 -4.569089 -0.33063293 -1.2501354 1.2607077 0.93668044 1.8125231 2.8980315 -2.3441696 0.760385 7.1825023 5.987736 -2.449258 2.1067529 2.8572793 -1.389183 -1.5474868 -4.753571 -5.040968 -5.802443 0.7926543 1.8250769 -3.574011 1.4211425 -2.2029562 2.072339 -0.09965574 0.4736237 0.6296856 4.434555 -3.306954 1.6955249 -2.3157988 2.0021915 0.9551413 2.5993407 0.29083323	2,6-dibromophenol is a dibromophenol that is phenol in which both of the hydrogens that are ortho to the phenolic hydroxy group have been replaced by bromines. It has a role as a marine metabolite. It is a bromohydrocarbon and a dibromophenol. It derives from a 1,3-dibromobenzene.
71581137	11.719419 26.068882 8.108104 -12.536719 5.0812783 -26.8666 -10.360299 16.323914 -4.7985663 20.360226 29.390158 -18.17228 3.2272518 8.683563 7.4907746 -13.696938 10.053187 6.026881 -39.900993 12.772878 -20.43196 -17.697672 -16.658972 -24.079226 -21.13604 12.868829 5.6749344 27.303366 -12.701903 -19.77657 -1.0471909 -7.9051046 -1.8753967 18.231926 31.564089 14.928537 3.7712917 27.279108 -0.53870696 10.269143 -10.418661 -11.321278 -5.811757 -9.368706 -24.474949 4.5997295 8.072486 1.1346159 -7.0772057 10.496045 30.055843 4.8506947 21.058992 15.918074 20.279034 -11.867321 1.2143857 -1.3539128 -8.402184 -15.744698 6.2909045 -20.888638 6.997037 24.59054 1.2396573 0.44740888 9.063665 0.6925978 9.914624 -9.199828 4.7087464 3.980196 -22.37609 8.566445 -2.8340476 6.511763 -20.28105 15.505162 10.596703 7.627471 -11.882003 -9.274747 1.8365747 18.259907 4.352492 -2.7198358 10.866162 7.7000732 25.410114 -17.22105 -1.6293637 2.8162885 14.962953 -0.9044578 -10.2721 -0.98313606 13.896906 -0.56140524 7.961599 8.162681 13.394623 10.170861 -15.213957 -1.9683589 -11.247273 3.2625513 0.95383185 -1.2031672 13.287496 28.207506 -22.606491 -2.7416036 -22.521458 -7.4050813 13.669961 3.1854875 -11.181171 7.4232917 20.64723 21.408981 33.610016 -2.6326053 -19.528309 0.5502847 21.174852 -41.85854 35.95977 28.597282 -6.7766094 31.188635 22.39988 -8.989798 -20.369148 19.83684 31.414164 -2.8829734 11.959361 -0.6877134 35.59415 19.07649 -3.295183 -5.885606 7.595287 20.041027 34.010017 -36.284763 -7.9062114 35.556957 -29.328613 1.1909348 13.26035 -0.496358 -31.318552 3.3948686 -8.130483 6.465541 16.146044 27.9189 35.513012 -13.319634 -23.107525 8.903499 -20.88941 -15.39586 19.28486 -9.863242 26.50409 21.935331 -20.94789 5.061855 7.168484 18.56445 9.545145 -3.433375 1.6021702 -4.0895553 33.764576 11.295373 -6.134038 -10.623861 1.6768881 2.8688538 -10.2768545 -3.575108 18.762327 2.6365023 -6.3607893 -5.0087605 8.045705 6.621041 14.912015 23.13472 2.6217906 -4.5585103 -4.552961 10.281456 8.287747 0.902376 3.2994626 1.4843891 -8.974484 -8.6787615 13.024458 15.919158 6.73288 -1.6091111 3.320701 -8.100193 15.58369 9.770156 -2.5920405 5.6719103 7.9249544 -6.6125145 2.9571955 5.9905066 -2.1132183 -0.29516065 18.712368 -4.962288 -6.722584 2.1811292 -14.962363 10.006339 -32.395298 -4.730118 -12.083538 -3.4106708 -3.7275393 3.469709 3.6687136 14.256497 -6.1939487 -11.966443 4.59178 2.0919616 28.501963 -7.887387 -9.575 -10.361758 4.7454453 -1.8042991 0.8231303 -9.370748 11.792549 4.717608 1.2299837 -5.3713913 -7.2441435 12.940514 22.193787 8.710361 4.944214 1.6920209 2.3994148 2.1751966 14.52473 -21.579395 -14.357417 -10.423683 4.191011 -12.192399 -6.7516065 -7.738647 9.674854 -1.9913886 12.159587 -0.98144436 18.561491 -8.355215 -5.7954288 4.0853252 13.469692 1.6910516 18.489069 18.34488 -1.21307 -10.859601 9.478928 -1.835567 -4.479062 -0.5273494 -13.495096 2.431536 20.696306 0.84801304 1.2871302 -13.232667 14.213767 3.6709652 20.579487 2.8349562 18.943693 -6.6628084 9.382084 -16.546064 -0.078192994 10.276671 5.832629 8.810582	(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA.
442617	-5.040036 4.736713 -0.30610037 -2.3775032 0.12312039 -15.20413 -5.4848366 1.3036999 5.301225 1.9788123 8.560313 -11.367604 -4.5014114 17.82633 10.473783 -0.18879066 8.667318 -3.1236734 -23.032593 10.125442 -6.004583 -11.861694 -2.1146107 -6.9398904 -1.5616993 0.2940063 -1.9148027 10.681708 -1.9864624 -4.319438 1.3686061 -1.4103436 6.330352 7.48725 7.9826117 4.4095607 -1.4470422 5.4595594 2.8037362 -2.485417 -5.05622 3.0957205 -3.7163742 -8.1378975 3.2292202 -3.549001 8.752922 -3.5655828 3.6600142 15.782628 8.848941 -2.0749078 6.5856347 3.905794 4.651575 3.4744272 -8.758243 -0.83497995 -5.261867 -1.7201599 -2.6780245 -5.933534 -3.0210626 3.7108054 -2.2017264 -2.0662851 2.7582474 4.725422 -1.6865065 2.279398 4.309535 -1.0086329 -4.682962 3.4781697 -2.7970078 -7.0533304 -14.606133 16.4035 8.409402 9.367203 -3.5725572 -7.8749666 -1.4215423 1.2107459 3.4330604 -1.9864001 1.2814695 -2.952923 13.309554 -6.1122656 -3.1190856 -7.76742 -0.4383722 0.061945908 2.737362 0.011123061 4.706202 2.1918697 -3.0396008 -1.3941793 3.2713816 -9.826231 -12.282435 -2.188913 9.619637 4.2392273 -0.7701015 -4.9872966 3.1135073 -0.113007575 -8.296445 1.0160034 -1.275654 -1.0176824 13.747422 -7.753626 -0.6616112 -0.36939514 7.047052 9.3748 8.676297 1.9080259 -8.8487425 -4.6366663 10.155842 -14.358979 11.464997 7.941492 -12.446684 4.679871 1.8537453 3.122129 -12.971527 6.346219 19.372164 8.344858 -0.05503115 -5.643585 8.718313 13.876716 -6.933045 -3.6466954 -1.3809199 6.8341436 18.337273 -8.135563 -4.335073 5.717721 -11.122144 0.8560293 12.725807 -1.9141169 -18.920979 4.6842985 -5.966388 5.460557 12.83228 3.8370073 6.3034554 -10.894308 -9.687191 2.298804 -4.2164183 -3.7138314 13.67916 -4.560052 21.568789 8.95026 -6.0663953 -4.808157 3.998633 7.53909 8.645834 -3.234463 1.0583465 -0.15676916 8.400762 5.2763453 -5.4029665 3.330439 -0.033501595 -2.1812682 -13.392831 -4.0454354 4.076847 -5.1414385 -5.8339586 1.6600344 0.738963 1.5006032 7.219138 0.5819454 2.0899181 3.074678 -6.811823 1.3628371 3.8964288 -2.5648057 -1.2273024 -1.942809 2.655827 -8.477305 4.373739 8.279138 0.40175438 -0.7054299 -3.3721733 -1.4626143 4.574488 4.8400187 -2.3419023 5.306431 -3.018525 -1.5610129 2.0331736 4.630911 -0.97855216 6.816132 -0.18828325 -6.2919254 1.7481672 -10.106758 -5.3078923 0.6752787 -7.524316 -5.6846824 5.523843 -2.8577263 4.5254555 -5.013871 4.724238 10.840348 3.5341566 -1.9260067 -6.0585785 -0.5348705 1.8419906 0.9954511 -5.5960727 -5.0905704 -1.0920296 -8.072549 -6.9610734 -1.0864977 6.1322265 -0.85098296 5.2471747 -3.1838393 -3.3436174 0.13325521 1.7869157 7.5865035 2.6251652 3.3768027 -1.3778417 2.5301776 2.7550623 -11.622719 -0.33335453 -4.9175196 -3.7050338 -6.7934065 -4.767401 5.32355 -7.511044 -0.74656045 0.7815921 1.9874164 4.2105355 5.9176507 5.5441895 -4.3295655 -0.14375746 12.000147 15.256013 2.9475062 5.0828753 3.3590658 5.3285747 0.5457441 -10.131965 -8.829646 -5.5393596 7.6212864 9.757919 -8.040256 1.3380326 -2.213416 12.637575 3.40624 0.99941075 -1.3634053 13.993919 -3.580893 3.9804447 -8.77258 1.0085217 -4.430504 4.7708635 5.739841	6-methoxyluteolin 7-alpha-L-rhamnoside is a glycosyloxyflavone that is luteolin substituted by a methoxy group at position 6 and an alpha-L-rhamnosyl moiety at position 7 via a glycosidic linkage. It is an alpha-L-rhamnoside, a trihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a glycosyloxyflavone. It derives from a luteolin.
52921801	3.7714517 8.277601 1.1367818 -6.503138 -1.7929149 -5.526448 -6.621545 1.2799307 -11.960671 8.197627 14.135017 -7.58023 5.1137643 1.4698528 1.9574201 -4.0993853 5.453033 7.376402 -12.660073 2.543399 -0.57674927 -1.0769609 1.499068 -10.701231 -5.557559 6.687013 1.8527484 12.491937 -5.5067587 -6.5843964 0.12734805 -6.47347 -3.9881647 5.167042 14.664929 8.748864 -1.0252213 11.678792 -0.14577428 7.1825395 1.9144038 -11.0078745 -2.3904364 -1.6996797 -10.110449 3.1276948 -0.57906866 2.2938864 -3.3922899 5.384011 9.61649 6.9432445 8.509548 7.500522 3.0522566 -6.8019614 -2.0373368 0.90803444 0.8983889 -5.0225487 0.3561147 -11.5300665 -1.1505921 14.457913 3.9966307 1.1444716 1.989244 -0.1545859 5.4179826 -11.439819 4.859066 -2.8919575 -4.0665975 2.1720424 -0.80664086 3.5016358 -2.8031669 9.520695 4.900054 2.4087625 -4.3797035 0.78488743 3.1176841 12.814497 2.8824103 -0.6874084 -2.028666 -0.51618856 12.142854 -10.206941 2.7671535 4.4689264 9.931496 -3.336639 -2.3893313 -1.4308168 -1.1062008 1.031212 2.298329 5.4273067 4.879661 1.533324 -6.393063 -0.97911096 -9.654571 7.3364935 -0.6354991 1.5738775 5.5750847 8.761435 -5.2545176 2.605728 -12.745905 -6.091944 -1.4579715 2.4414697 -8.345269 9.187971 7.3114605 10.712958 15.84389 0.93673 3.2394695 0.9538328 10.800636 -21.259634 10.316673 15.315947 -5.49415 11.8775015 11.547316 -9.645139 -4.9520073 2.659826 9.243697 -4.9504676 5.053118 0.43186355 13.64671 4.4507203 -3.884486 0.34421927 3.8078172 5.3036523 10.309664 -17.638771 -5.258569 11.807423 -9.229588 -1.1686077 -0.7022703 -2.9073682 -11.639937 2.885644 -3.5732586 2.326848 0.51323617 10.303149 16.7053 -3.4914668 -12.345253 6.6584964 -2.0621467 -5.822314 11.174525 1.7596651 2.745644 12.434115 -3.8216388 6.698057 0.51571995 7.935591 -0.43573305 4.36932 -0.17402056 2.6893306 13.987431 3.1904619 -8.853115 -6.1813574 0.55292565 3.123657 -5.04705 0.03131505 9.278695 2.958057 -4.9401455 -1.958591 5.2832613 8.6289425 2.417088 12.192751 0.7384661 -2.0033474 2.8632102 6.631689 7.143054 5.4158816 7.5491385 3.2174466 -1.1405383 2.2544034 2.5521634 0.112799555 3.8785634 -7.1093316 1.2385495 -5.740732 3.0877533 -3.0976942 -4.7202244 3.5229576 9.225011 -11.645725 5.335958 -4.6915245 0.45942912 -8.476008 7.34265 -5.311934 -4.955202 11.542518 -7.664048 4.5354304 -19.402714 6.143168 -9.498206 -1.9497372 -6.284045 6.7307453 5.6910276 1.6950862 -1.8612747 -6.487576 2.9443505 0.9352359 12.161597 -2.831151 -9.47337 -6.3280387 -3.263399 -2.1702335 2.1409225 -2.2715864 -0.60972327 5.264186 -1.7754455 0.1573664 -5.2268558 14.289005 10.549355 1.5650518 -2.1950674 2.266142 5.1893415 -6.5251017 11.359155 -3.368215 -11.144279 -7.3598127 5.1998363 -5.862002 -4.90426 -4.9298334 2.4832313 1.9066644 7.8241563 -6.0261946 10.014378 -3.0138001 -6.913901 -2.5764377 0.2069611 3.2127182 -3.265319 15.173167 -1.7619543 1.8794972 9.297516 -6.2218933 -8.6072 7.1563354 -3.4634345 1.9837178 8.360026 9.348826 1.815893 -5.2622232 8.101936 8.980166 5.759121 1.5094187 5.8316774 -0.95791703 5.0616455 -1.7741077 3.7702508 0.81382215 1.5973767 2.4910314	(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid is a very long-chain omega-3 fatty acid that is tetracosanoic acid having five double bonds located at positions 9, 12, 15, 18 and 21 (the (9Z,12Z,15Z,18Z,21Z-isomer). It is an omega-3 fatty acid and a tetracosapentaenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoate.
70679072	1.3775592 10.631948 4.333715 -12.449189 1.7772586 -19.27203 -3.5055628 7.6094294 -2.8960447 5.3544183 7.657931 -18.048185 -4.319114 0.06746307 -1.214856 -6.0136228 -2.4764836 0.8341169 -25.21404 5.292464 -14.656217 -14.109276 -5.795259 -21.563393 -9.395892 12.2209015 3.743275 14.043079 -7.830434 -11.882961 3.759701 -8.443815 -1.7812585 13.695173 18.142546 10.130797 -9.802795 21.938786 -5.5283647 11.724711 -9.026197 -11.94153 -2.9010148 -2.98036 -16.573288 -0.48350936 -3.5687046 8.9339285 -1.3416598 21.073065 13.675025 4.8723955 11.61539 7.7371397 14.545164 -8.416168 4.1315813 4.1808705 -1.0390543 -6.139465 -2.3576224 -20.963886 7.236816 20.754723 4.2088785 1.1808099 3.6677625 0.27399337 0.70080274 -5.6134205 -0.12430294 3.2165315 -12.1349945 9.576144 -4.9905043 -1.7620547 -9.650318 12.397534 1.5532618 5.7265377 -15.097849 -5.9916816 -1.2677422 11.480968 6.872171 -5.16868 11.494932 7.102758 22.94174 -8.450331 1.9545349 5.131505 5.7835236 -0.94731677 2.1021836 0.38629365 3.6940951 3.0479274 3.9211917 10.702691 12.335077 7.1904726 -13.193827 -3.7322636 -5.2352147 5.8971777 -1.9478247 7.490325 4.084188 14.121189 -11.097674 5.3832073 -10.3961935 -3.0671244 9.403161 -7.4153633 -5.044662 9.254879 13.532257 18.016481 19.689266 9.06796 -17.615177 -1.1970164 6.8321176 -27.709593 17.799416 21.88095 -5.573999 10.405607 18.28758 -5.4516945 -12.368961 13.030504 19.515942 -3.5098636 5.947103 2.1295564 27.748283 2.295772 -14.484438 0.13701448 2.9741142 10.432013 26.253979 -26.16548 -9.843167 20.38441 -16.992558 2.6043336 8.274444 0.41703218 -15.652428 8.273053 -5.751359 6.4410653 16.17159 18.939833 27.918062 -3.329756 -20.746525 3.3831847 -11.087256 -13.221337 12.617915 1.2230603 23.530283 13.033581 -9.6079855 9.922841 6.5845447 20.475254 1.4212083 -1.734421 -6.3640876 -2.1618142 26.655449 17.04387 -22.033531 -24.82921 -2.2238464 2.1282501 -12.453073 4.474611 12.024739 5.1241584 -0.42612728 -2.0989895 10.856952 14.834417 7.790457 20.977657 -3.7222486 -0.8606467 0.43837452 5.3177676 1.9650537 11.046509 7.475041 1.6003124 -7.8941445 -0.5061216 7.9938 11.161512 5.7490387 -11.455873 -0.4134052 1.4246248 2.0800118 4.549946 -0.7115655 -4.172173 1.5968617 -12.469307 -4.1163516 5.3330917 -12.0309 -0.41838452 14.716956 -9.116627 -6.0869193 6.474939 -5.8991976 10.434847 -27.51739 -1.8023005 -12.087299 3.1908336 -9.684617 15.228323 0.47079587 4.5494847 -8.049711 -5.188998 3.3258095 -2.1235688 19.590223 1.1201 -12.443228 -1.7351931 -3.383051 -4.4194465 5.3736095 -5.0118704 13.056716 6.695267 1.3702571 -7.7896237 -7.498667 9.503519 10.8913965 1.8206851 -3.5936499 9.233414 3.9085531 -1.2401886 8.870735 -16.182816 -11.533287 -0.7372226 0.72277147 -10.422818 -0.33443296 -5.427692 8.772511 -0.44430608 6.0338764 -5.280098 16.18953 -7.1512365 -4.852029 -6.384441 -1.875656 2.9012015 12.755365 21.577515 -5.386981 -8.069277 12.3307495 -2.5371497 -7.4598026 -2.149685 -3.2109356 -0.50625837 20.757002 1.6913065 -3.1234324 -1.2101562 15.712438 9.690169 14.3981495 1.6302416 19.190859 -6.095412 4.105421 -19.726551 4.2357664 -1.6832476 10.274688 9.378651	N-(2-hydroxyhexadecanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
11954138	5.4882207 6.462308 -3.4535363 -1.1027954 -4.412984 -5.40775 -6.276238 -0.95975626 1.3435128 8.529764 8.01512 -5.566519 -0.3991442 10.937682 2.3601217 0.94732296 10.987443 -1.9888189 -9.809819 7.5720434 -6.649087 -8.419506 -7.701724 0.19282302 -8.699616 1.0005388 -0.82361794 13.694972 0.510871 -6.784381 0.03227409 1.2094314 -1.4603695 6.4156594 9.937051 0.014417853 -0.4484649 5.1683736 -2.9254417 0.3139156 -5.9897776 3.812395 9.974734 -3.0257382 -1.0261759 -4.2968497 2.9069343 -3.016415 -2.876331 5.740858 6.612012 -4.5832963 4.7636337 -1.0284073 3.3475537 6.0804176 -0.32661578 3.5457277 -3.0948305 0.518898 5.871916 -5.6232467 -4.1556873 9.513042 -3.5193605 -0.30361953 2.9013891 4.420327 3.3811085 -2.751263 -5.054867 2.232446 -5.0803113 0.123595536 4.9270053 -5.3217487 -3.425422 9.924652 4.2495437 5.0029845 -3.0008545 -2.5079982 -0.99988943 8.096012 2.244947 -7.1255064 4.346481 -3.5700681 14.086691 -5.855809 3.694701 -1.5328752 -3.3093333 2.7174122 -3.4768562 5.7172937 0.49686226 -0.32424796 -2.727111 -2.9029894 0.34085706 -10.457617 -8.043854 -0.37320638 4.503306 3.7949436 -5.254131 -9.858696 -6.4253907 9.227463 -9.392307 2.4530156 3.9993215 -0.6528576 6.353193 -4.02827 -1.0815411 -0.27785385 5.1573668 5.7885175 3.3724546 2.1234586 -4.4650316 -3.8298025 8.188578 -10.949691 10.560375 5.4312057 -2.8557165 9.911177 5.449234 1.956833 -10.094622 3.5826786 8.631206 4.4711585 5.6956825 3.2167132 7.6114936 8.160541 -5.1088943 1.7732992 -0.37323338 4.7580757 1.567055 -5.0989857 -6.030994 5.09752 -3.8065462 0.34296724 -3.0539255 -2.460679 -6.851322 1.2213484 2.9648726 -2.137086 7.2972484 4.7528205 5.8134108 -4.051326 -6.5717263 2.2575123 -7.6894946 -3.3539135 -9.867717 -3.134371 9.34638 2.471071 -7.7292886 -1.6953983 0.55706996 4.066243 1.820436 3.386359 -1.6492602 -3.609658 1.225061 8.093672 -1.7462258 3.7837164 -1.4429048 5.9886503 -8.840485 -0.97904986 5.352034 -0.47280264 -4.800916 1.8028271 2.0115452 2.3421826 8.412281 6.6188307 5.9174476 -5.8501873 2.5072498 0.2286252 8.664265 -0.076619245 0.41076863 3.616292 2.5458884 -1.2818362 5.427811 6.665293 5.248095 6.5408373 3.2300766 -0.6414095 1.9069037 6.879884 -1.2718197 -0.50749815 -2.6172106 -5.4155498 4.0455465 2.7560909 -0.2077958 -3.7333581 -1.6656082 1.8927726 5.013772 -6.3724346 -4.5835376 0.5135522 -0.96574974 -6.215201 -1.9683332 0.96086055 1.3830694 3.2334082 1.9545531 0.86696565 5.0657606 -3.2478194 1.7262776 5.0244665 4.038853 0.6022879 -1.3590227 -8.21227 -5.345167 -1.8462127 -4.4816923 3.7867837 -5.876859 -3.5692832 1.7325227 4.699318 -2.8692281 -5.441435 2.8031583 1.532831 -1.7495252 0.7658801 -0.49830663 6.7872643 4.671502 -3.302296 2.6957638 0.9092694 -6.541841 2.0040002 -4.7488155 -0.2772775 -6.1886053 -5.3955235 0.37743813 -2.9556527 4.5901093 -1.0063993 -1.3325849 -0.9440229 -2.7210028 7.594381 8.168459 -2.3034883 -1.9355816 -2.5056238 -1.0805044 -7.518288 -9.745961 -4.377462 -0.046751708 3.4945614 0.9014218 -6.6808157 -9.292637 -2.402377 7.165567 3.4693682 1.4104054 -1.7898619 11.403582 1.2974738 -2.0595891 -9.810952 2.7603028 -2.519144 0.18793117 5.7839293	16beta-fluoro-17beta-hydroxyandrost-4-en-3-one propionate is a steroid ester that is androst-4-en-17beta-yl propanoate substituted by an oxo group at position 3 and a fluoro group at position 17. It is a steroid ester, a 3-oxo-Delta(4) steroid and a fluorinated steroid. It derives from a testosterone.
124202397	-0.9630352 3.2583075 -1.8481739 -0.28404605 0.11548033 -2.1836066 -4.849652 1.4303885 0.17058441 1.4492571 2.7654996 -3.4269805 0.61578685 2.9300234 -0.4302761 -1.778049 3.1886168 0.74218404 -8.077012 2.1288195 -0.25991896 0.7148221 -3.555781 -1.4777938 -2.5671322 -0.532754 -1.1098608 2.5896025 -0.15399045 -4.0412173 1.3010443 0.37945497 1.2247851 2.986738 4.427193 0.6355744 1.2678622 1.2998364 2.8730507 -2.743133 -0.78520155 -0.41607788 -0.95654577 -1.0995933 -3.201613 0.320603 2.207761 -1.3473216 -0.30948573 -1.2233934 3.5892928 0.054202072 1.4685115 2.1534352 -1.588704 0.0748735 -0.72712886 -2.60064 -1.7969698 -2.9924364 -0.526934 -0.28271425 0.7958616 1.8450575 -2.139456 1.6115664 0.88030314 0.74033093 -0.8259598 2.4520626 0.8122053 1.1621552 -2.5524373 -0.8689933 -3.3380065 1.2614385 -1.7683568 1.4822314 3.3528218 4.572722 -0.260306 -1.405355 0.309973 5.055761 -1.4435784 -0.9788214 1.3386196 -0.3741458 2.8227494 -1.7570832 -2.3243504 -3.2002616 0.2081507 -0.07464433 -0.6880561 0.4755157 0.9021862 -1.5746762 -1.5582631 0.9196737 1.8718185 -0.15847716 -1.3165224 0.71453166 -0.26780125 0.34970883 2.640505 0.30334035 -0.57770956 2.334329 -1.498559 -0.6504581 -1.437824 -2.5018573 2.9669874 -0.5495676 0.5764895 1.974334 2.3881419 2.6040337 2.1919491 -3.066029 -2.3574018 0.43316406 2.318753 -1.94596 5.7600255 1.3081504 -0.033962093 1.856221 1.4655019 -1.0222479 -3.3334014 2.255459 4.266561 0.1303156 0.29262248 -1.5843537 2.9488323 3.0687304 1.6537106 -0.19665298 3.3911517 1.753578 3.0823271 -2.0938997 -3.9136305 4.74611 -4.396731 -0.917806 3.208536 -1.1030418 -3.396766 0.5571688 -0.14820677 0.5953308 1.4112879 1.7263696 0.47627527 -1.1212204 0.061929733 -0.36597306 -2.3328874 0.2773175 1.1625181 -3.9455645 5.9383206 2.5732045 0.15657845 -2.00516 -2.1191564 -1.2556351 4.6853795 -3.3834727 2.7195547 -1.524958 1.3234926 -2.399213 -0.4878173 0.10679729 0.8873727 -0.84210724 1.4430336 -2.4210258 2.7797809 -0.52815944 -2.445713 0.26510558 0.45707762 -1.1082276 6.0515704 -0.8177936 -0.9298007 -1.3731544 -1.0928974 0.015756741 -0.79601705 -1.6256907 2.1671999 -0.6535887 2.5386205 -1.7052805 1.2955891 0.06403299 0.5815136 0.95563126 0.45817274 -2.40536 3.6115944 0.09056115 -0.042539857 4.672975 2.006805 2.883024 2.5042624 2.151967 0.88885194 3.8439403 0.019054763 0.4313876 1.8608247 -5.2284875 -2.0062702 -1.4508462 -2.1688924 1.0147303 0.4283503 -3.814384 0.61321115 -0.27770725 -1.1837692 3.9680614 -0.75160956 0.4302464 -0.5748695 1.1728324 -0.2563765 -0.27262747 0.53366023 -0.72477585 1.0910568 -4.3240914 -1.5697286 -0.060202926 -0.47177377 -0.31753942 1.4326541 -0.43766692 -2.3248565 0.9721365 1.8208454 1.8720002 5.2241583 0.9080435 -0.234915 1.1038073 1.1847318 -4.672806 0.6612006 -2.7800763 -1.3737246 -0.8249111 -2.3868957 -0.42110294 -0.84579325 -1.177182 2.1489024 2.6148238 0.9708211 0.47341198 0.8398739 0.5672223 1.3120539 3.7092376 4.9563217 -1.9528223 2.4820914 2.7152333 -0.92036223 -0.58586353 -2.5022218 -3.005939 -3.6515207 1.2096627 1.3731868 -1.0706544 -0.49100995 -1.1894614 -0.11656499 -0.45756805 2.0198212 0.6726265 2.799478 -1.6717312 0.63196313 -2.358513 -0.5649777 2.5512905 0.43084887 0.48340678	5-amino-1-formylimidazole-4-carbonitrile is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by formyl and cyano groups, respectively. It is a N-acylimidazole, an aminoimidazole, a nitrile and a primary amino compound.
5459931	-0.9107793 3.2584455 0.082311824 -1.7567879 -2.9345403 -5.2554984 -0.60498077 1.0021636 -1.4970486 1.087331 0.9628315 -4.269897 -0.12403448 -0.4626717 -0.47187862 -0.95954514 -0.23913632 -0.9396521 -5.5769324 2.3672116 -3.1231384 -4.642345 -0.879028 -4.0852165 -2.2974412 0.9404805 1.8092574 3.0163922 -1.5340319 -3.795023 -0.072787106 -2.3707907 -0.5903409 3.4043548 2.5639868 3.4448483 -1.0913408 2.6777961 -0.6117442 4.25701 -2.221592 0.90490186 -0.8782107 -0.6816546 -3.4240139 0.86630094 0.4644575 1.4431503 -1.4834733 3.1923115 3.8986151 1.3170264 0.80570656 2.1307507 2.200073 0.83452314 2.0831428 1.2395463 -0.007896063 -1.8660556 0.295936 -3.8814812 2.4975238 3.0688221 -2.8360817 1.1071187 3.2413101 1.2908986 -0.5203822 0.9001373 1.6193887 3.9799964 -3.5485191 -0.21286339 -1.4614104 -1.0324299 -3.0773945 0.48457238 0.923291 2.4889698 -3.1229677 -2.529918 -0.54817665 2.4015698 2.6095138 -3.821534 0.41205084 1.4594027 3.0783155 0.014927868 -0.76232964 -1.4768772 0.21180229 2.3922 -0.06676408 2.553902 0.7728815 -0.5073279 -2.6498544 -0.7032536 2.137065 -0.7351588 -2.7243602 -3.0081391 0.3180204 -2.062632 -3.5309508 1.8733916 -0.6462938 1.8221188 -0.554711 -2.681328 -3.5319867 -0.28402525 1.349809 -0.82354367 -0.026842564 3.2519076 1.3594682 2.6312659 0.09544842 0.91799265 -2.5309703 -0.4773355 -0.07254803 -1.6176124 4.320591 4.736706 -2.2538123 0.7184148 2.986241 1.2159944 -3.9573276 1.6336468 3.7133265 -0.9957515 -1.1905445 0.33684525 6.8364577 0.2887106 -1.4073435 -0.7866351 -1.6009902 3.0597363 4.3528013 -5.5206814 -0.756426 1.6090394 -0.3996423 0.6677107 -0.13093598 -0.7641494 -4.843182 1.3201603 1.4105266 0.5749434 4.1660295 2.4407709 3.575409 -1.7014416 -4.0584483 1.0003222 -0.15996459 -2.6507285 0.35376954 -1.8109419 5.6831274 1.6033913 -1.6622902 1.0395458 -0.79180425 3.7618868 2.1034176 -0.0013408083 -1.3953471 0.21692908 4.811868 4.834915 -2.5593007 -4.5983586 0.792344 -1.8156028 -4.3500056 1.5259174 2.1537066 0.53859603 -2.3680031 0.8936937 2.0145624 1.9302328 2.8316243 3.3953326 1.6688027 -1.8559439 0.24839178 0.8955833 3.011842 1.4379325 0.43105894 -0.8998435 -1.9550043 0.7501523 1.1636572 2.3539565 0.35428232 -0.96576846 1.672106 0.2622645 2.6167233 1.71027 3.1906261 -0.17970741 0.56713986 0.6669092 1.6955547 1.1283867 -2.7020159 -0.6835327 3.0060186 -0.764083 -0.5476336 1.8035438 -1.2343085 2.332225 -4.481493 0.41944233 -1.4836372 2.9584303 -2.4502425 2.445728 1.169758 2.3759513 -2.409047 -0.8794532 2.5844994 -0.98791486 1.3557923 -0.5935498 -2.9450402 -1.8755584 -0.5047895 0.965767 0.1973952 -0.5981806 2.791836 -1.763077 -1.8342679 -0.69971377 -2.5633283 -0.14893395 4.0042315 1.2102346 -0.9028004 2.621134 -0.81018996 -0.5759685 2.2842352 -1.0969903 0.042133242 0.43642533 0.66595364 -3.585953 -0.5138322 -0.62863064 -0.36694533 1.6550703 2.2759774 0.18124576 2.4697902 -2.5644486 0.45699942 0.26175198 -0.67963964 1.125547 3.62599 1.2986492 -1.3543485 -1.7936534 -0.97732854 -0.42137426 -1.960859 1.6864077 1.476493 0.6127795 2.4896448 -0.573504 -0.51732063 1.1685405 2.0305161 -0.04618813 4.064875 -1.0576645 2.9379005 -3.840657 -1.2924786 -4.1806946 -1.0079781 -0.33237094 2.642377 1.902867	2-dehydro-3-deoxy-L-fuconic acid is a ketoaldonic acid and a hexonic acid. It derives from a L-fuconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-L-fuconate.
44237312	0.32876316 1.651583 2.0438335 -3.7172627 -0.059207216 -4.9579406 -0.095240295 2.1420228 -1.9423699 1.7093235 3.526843 -3.0587735 0.2083238 -2.905685 -1.1463805 -2.0874043 -2.2751389 0.053651027 -2.8129766 1.922181 -4.8235373 -4.471731 -2.2798426 -3.962048 -0.28673178 1.9517853 2.8059943 0.9875256 -0.91745335 -3.4415083 -0.77243894 -4.003258 -0.36844882 2.4414372 1.9840266 1.927958 -0.30962262 2.6084154 1.4039171 4.8656254 -2.2131772 -2.4910192 -0.7766983 0.75898355 -2.6533632 1.661507 0.48595345 0.8169709 -2.3531647 2.9682076 4.4318933 0.81977487 1.798553 1.6095839 1.9691356 -0.55696005 1.9246289 0.08632429 -1.2973453 -0.1658145 0.7121428 -0.9132532 2.2675457 0.571483 -2.42667 2.114743 1.7045667 0.119530156 0.48976296 -0.08318729 0.779145 1.9211655 -2.960445 -0.14524393 -3.000093 -0.4486748 -2.6687934 -0.9430177 -0.32444644 3.0142937 -3.0095434 -3.20312 -1.7424979 1.8909398 2.1878653 -2.8113716 -0.010595951 2.7597091 -0.0047340393 2.2685769 -0.44097114 1.2201083 -1.2450585 2.2655225 -2.0329895 1.1052996 0.78253424 -0.67127424 -2.1675339 -0.46505588 1.426996 0.82820654 -2.0160875 -1.977558 -0.7330498 -1.6999395 -0.9117635 -1.213552 -0.54321164 1.7358259 -2.54605 -1.798466 -2.0856678 1.1047562 2.193298 -1.0842688 1.2594764 1.2177957 1.6520092 1.6095009 2.6479807 -1.2093071 -2.4611924 -1.7100989 0.5221609 -2.0812397 4.284313 4.5346694 -0.33370885 0.16568631 3.2859674 0.32239833 -2.6790383 2.4418073 1.3690689 -0.23505305 -0.10908799 -1.9021707 5.6686826 -0.34469652 -0.265428 -0.8604933 1.4473605 3.8823366 4.5328803 -3.1769729 0.7863557 2.7493181 -0.85188925 0.5733671 0.64254093 1.0867846 -3.067566 -0.8399055 0.5866915 0.028022323 3.6434197 1.1925021 2.3533502 -0.5313663 -4.145178 1.093348 -0.8272479 -2.6975975 1.505283 -4.4373417 3.965238 1.4758344 -3.2765632 1.4616749 -0.41444993 2.4805584 1.3731599 -0.5356364 0.9366317 -0.8541137 4.4704375 2.4125004 -2.1385236 -5.0725503 3.5553596 -0.12659974 -2.614375 1.2176421 1.3551925 -0.3392154 -2.6998525 0.55269384 1.2260981 2.468022 4.4205565 4.71476 0.26768586 -1.258287 -3.6408803 1.0747535 0.5276854 1.0837691 1.1913244 -0.8067716 -3.377127 -0.721152 1.0970838 2.2388031 -0.9472094 -0.6912631 1.9448911 1.2605232 1.9706743 2.6127791 -0.3058375 -0.13187431 -0.009239858 0.5775252 1.5039519 0.41712496 -3.6238422 -0.9947718 0.89722013 0.2658937 0.6187725 3.0919247 -1.563148 1.074877 -3.7782865 0.129291 -0.42060858 0.52055556 -2.7668657 2.120968 -0.86362445 2.4460151 -3.2923236 -1.2255679 2.2934206 -0.17265922 1.6769545 -0.44591272 -0.25113323 0.8101879 2.6120048 0.69953364 -0.5167972 -1.481904 1.7495122 -1.7365303 -1.1243415 1.1002343 -2.8379045 1.9773328 3.0655098 1.9825672 0.059231374 1.9111978 -1.8075747 -0.25307715 2.8433502 -3.841578 2.1212423 -0.43496507 0.9215302 -2.7357686 0.9613328 -0.6828005 0.9067001 1.2829025 1.9425952 1.574749 4.6330576 -0.77904475 -0.909764 0.9365662 2.4221404 3.1459665 3.4489737 -0.8989309 0.7661747 -0.2524869 -1.5972548 -1.2578782 -1.7807145 -0.042610466 -1.6317163 -0.34035534 3.3603072 -0.078238845 0.70478237 0.70535326 1.7198454 -0.9369238 6.0826764 0.051191323 1.6210428 -2.3778453 -0.49635953 -3.3368437 -0.62689877 0.2994748 3.8169308 1.0048941	Beta-L-aspartylhydroxamic acid zwitterion is zwitterionic form of beta-L-aspartylhydroxamic acid having an anionic carboxy group and a protonated amino group. It is a tautomer of a beta-L-aspartylhydroxamic acid.
101894912	5.3548527 11.517571 1.4346712 -6.768633 -4.317867 -8.198107 -8.703979 1.894926 -12.359231 8.684253 15.380145 -7.38905 5.719835 4.9793477 3.8249307 -4.9844394 7.2041574 5.69707 -17.093298 5.2662907 -2.2132094 -4.46707 -0.6051191 -8.802477 -7.965237 4.6688232 5.6865125 12.851555 -5.6741257 -8.493173 -0.19830768 -5.4385796 -5.1367826 5.5590334 16.519918 9.153906 0.92249 6.5184135 0.2019456 4.96522 1.8260561 -7.1551113 -1.7735815 -0.84103787 -8.037189 5.3496737 -0.2933718 2.1057808 -4.002253 3.0561392 9.03693 7.163561 6.196559 6.368906 1.1700759 -4.2163386 -2.9285283 2.7907293 1.571779 -6.418257 1.2485299 -9.251278 -0.76356196 11.352224 1.8428963 0.8058328 4.756828 0.19864513 5.035202 -11.503006 8.005527 -0.40793985 -5.977054 0.30626705 -1.9061575 3.4757376 -6.1252995 9.080524 4.530777 4.7102447 -3.8665755 1.3898623 2.9101968 12.719883 2.5539196 -2.548153 -3.995425 -1.7669353 11.624545 -7.0510287 3.6449554 1.3309731 8.547702 -2.359686 -2.0835946 2.3143096 -2.151854 1.2404168 -1.7409141 2.9466367 5.396105 -0.52695 -6.929365 -2.9733686 -5.582635 5.6355276 -3.5788546 3.334498 4.367616 5.4336753 -5.0340695 -1.6721061 -12.862866 -7.233408 -1.2927109 1.3812248 -10.585756 9.915315 6.5293894 10.691341 13.73198 -0.49025798 5.4989448 2.857639 10.5537405 -18.792791 10.807655 14.117146 -6.94638 9.904765 9.655334 -5.2597957 -5.602622 2.5757248 9.7193575 -6.986469 2.1331542 -0.62086344 13.726688 5.0019464 -2.071777 0.06936878 4.627677 5.7148833 9.528239 -16.668346 -4.5948524 8.787982 -7.511795 -2.8870516 -2.735148 -3.3868115 -12.4080105 4.0576663 0.9263895 -1.2134356 -1.523819 9.833917 15.142823 -3.1802297 -11.599091 8.614683 0.95811784 -5.29143 10.38588 1.5290006 3.7889156 10.814457 -2.2990725 5.304752 -1.7950242 11.148812 -0.6750431 3.6507773 -2.7903953 4.710747 14.1699095 4.317582 -5.4093747 -4.711588 1.2336369 2.1304207 -8.956544 -0.6736095 7.2822104 2.8461437 -6.0271735 -2.4569817 3.6195123 6.647181 3.6358047 11.865414 2.8517761 -4.4773817 6.0825047 7.817022 9.31468 2.746308 6.7518888 2.5059767 3.5589025 4.0358734 1.6722301 -1.6062416 4.4466453 -4.632194 0.80020857 -7.7665014 5.6725407 -4.1737857 -0.5428427 4.2046356 8.70981 -7.887437 5.6967916 -3.7360106 2.6356947 -8.079424 6.7651443 -4.6792307 -3.4550304 10.842279 -5.518796 3.9417136 -15.306666 5.638405 -9.633263 -0.6186604 -4.4343705 6.783089 5.8757653 2.543713 1.3028779 -4.807368 4.682278 -3.3133662 6.8000402 -4.8752904 -9.564209 -11.170912 -4.8700967 -2.1248465 1.5293651 -4.696619 0.8211732 7.1043916 -5.2914944 0.22192211 -4.9564714 12.076685 9.820299 3.4139082 -0.09004325 3.5145 4.113157 -7.3356385 11.235264 0.003932886 -10.649193 -5.899406 6.4189816 -6.5517907 -5.1453686 -4.525722 0.7409755 4.307765 11.662852 -2.8831978 9.548545 -3.1029668 -4.2755747 -2.6708267 -1.5498312 1.958262 -0.5555155 14.427495 -0.6139872 4.0927324 7.626583 -4.6455116 -8.964408 9.83412 -3.4210982 4.799168 8.941275 7.906548 0.049231686 -3.1263912 9.367026 9.043469 5.2945337 1.6673485 5.292655 -3.2101657 1.971743 -0.7124586 -0.50087965 3.1518085 2.749602 1.9252979	(13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 13R- and 14S-positions. It has a role as a human xenobiotic metabolite, an anti-inflammatory agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate.
5280607	5.452081 7.340732 -0.040145867 -1.878684 -6.695157 -7.22048 -2.998727 -3.44791 4.842904 5.1154456 5.317072 -4.047147 -2.7610316 9.246479 0.40412933 1.3169721 14.910562 -1.1647635 -11.325401 4.869685 -1.8424402 -12.340439 -8.149112 1.1489484 -7.2164993 0.121164665 -0.42014933 9.757742 0.87742233 -2.8868506 2.0205216 -0.80421335 0.30871165 7.222879 10.549366 -1.4540946 -1.7505305 5.6358237 -2.55173 -0.34030643 -7.2630706 3.532831 11.082188 -3.9057155 -1.722692 -3.0880587 -0.920954 -0.06074874 -4.090991 2.4326472 8.08808 -4.1422043 3.284399 2.2425346 2.5317128 11.758002 -3.3861492 8.728007 -1.0867065 -1.1049169 8.528191 -6.4961076 -4.630655 14.6022625 -3.6295574 -3.2205117 5.183481 5.5280995 2.197464 -2.8583026 -3.7951074 1.5796387 -7.879255 -1.4432442 4.6785536 -3.6632338 -2.4208052 11.473978 4.6897526 7.0078588 -3.4150825 -3.9800582 -0.52998316 9.341953 2.2912629 -6.5912147 3.4621086 -2.8815176 9.887238 -3.0899434 4.146673 -0.83898604 -5.9516892 2.1830368 -5.588418 3.9029298 2.918504 2.7125046 -5.624158 -2.6603065 5.6711583 -8.206954 -9.6112175 0.5124877 8.5897455 5.9719415 -4.2100935 -6.231906 -3.463251 8.020466 -6.245568 4.395208 5.794613 -0.7038259 9.972077 -5.5891194 -2.2038417 -2.907916 7.897146 6.1338243 1.1514727 1.8495551 -6.5922074 -3.4530635 8.77078 -10.586063 8.314519 3.2828841 -3.8419561 7.664365 -1.6402282 1.2806019 -11.032305 3.773016 15.439861 4.4243484 4.975389 2.313193 10.522499 7.603563 -2.5971947 -1.8652885 1.9551713 3.578714 4.4876695 -5.8849454 -8.557882 6.293106 -4.6243334 -2.449882 -2.598676 1.1773642 -7.975719 3.6357636 4.2904396 1.0238441 7.5552034 4.828415 5.4727125 -4.7381907 -6.198407 1.8019593 -4.0165825 -2.1218948 -8.500762 -0.670745 16.25897 3.650635 -8.258973 -6.2747965 -0.24765271 7.188238 3.289844 -2.1413121 -3.099816 -2.4306273 2.693334 5.341892 -1.5695965 5.507355 -5.810667 2.328505 -10.110111 -0.322267 4.163099 -0.81169444 -6.4524093 1.5490096 4.5864677 -0.11222434 8.594879 4.6895003 4.1041045 -4.370212 2.9124913 2.062759 10.580632 -0.8055012 2.405525 3.7843943 1.8423601 1.0820582 3.7465677 9.969582 3.9518893 1.1305505 6.483764 -1.4882716 4.6019945 6.0536633 2.6562803 -0.22362344 -4.839165 -8.541979 3.9301229 2.474725 -1.1081316 -3.232629 2.5956318 3.5615985 3.75162 -6.1201534 -2.8932092 2.0098932 -2.387893 -9.36841 -3.216294 1.0859694 1.9966521 4.761866 1.7851106 1.6483643 3.9345474 -1.0512697 0.081749074 3.5974722 2.9508574 0.06783575 -5.1837606 -9.540185 -3.4969594 -1.9639307 -8.411312 2.6551433 -3.303961 -5.2010946 -1.4420558 3.3288813 -4.023713 -6.407428 4.33389 2.0303655 -5.452886 3.7235816 2.6198056 8.5711775 5.2564573 -4.683534 1.3370274 0.78682494 -8.842618 -2.1179712 -2.6583076 0.1832844 -4.2490134 -5.981732 4.01258 -1.0834553 4.5707173 -3.8154554 1.2140669 -0.15021634 -3.0256414 9.721327 5.9957976 1.9711325 -1.6908886 4.1570253 -3.750413 -3.2830362 -11.472636 -4.753313 -2.8448048 1.9460976 -0.026518121 -6.5192504 -10.91616 -0.90864116 8.7359915 2.8361423 5.197148 -5.4696636 16.13082 4.6937933 -3.699284 -13.412136 3.896304 -5.5194507 5.0158296 7.696481	Gibberellin A8 is a C19-gibberellin, initially identified in Phaseolus coccineus. It differs from gibberellin A1 in the presence of an extra beta-OH group at C-3 (gibbane numbering). It has a role as a plant metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A8(1-).
46931060	4.359973 0.113704965 0.7322805 0.94617677 -9.319699 2.1100662 2.6207888 2.4085395 -3.3278627 9.875129 -0.7570136 -2.0885751 3.7531362 -0.69177645 -2.7159107 -7.8369985 6.825266 -1.5063852 0.09285306 2.4970934 -5.586705 -0.8960034 -4.9244957 -6.4258094 -3.468189 4.518519 0.5718741 6.3137136 -3.3943183 -5.9916773 -9.391165 -2.3810434 2.7159889 6.5957885 3.9505732 0.49721292 3.220661 10.2065 0.26392063 12.011057 -2.8569937 -6.2133775 1.8691702 -0.98596305 -4.781068 5.5305734 1.8485765 -5.8336606 -8.251565 -5.6389923 5.446931 -2.3688233 4.7505827 6.641372 4.575537 6.6404104 0.80670583 -1.7288206 -1.5750827 -1.7682447 7.9483595 -7.024159 -0.51516086 6.933186 -0.0567874 1.1149989 0.7251397 3.9086328 3.5418053 -1.6751543 4.1821246 4.243446 -11.995304 -3.3809943 -1.9874183 -3.67339 -1.0116835 0.55101764 5.9233336 0.80810356 -0.4355083 -6.196121 -2.2583032 5.6352406 0.7992223 -4.7771235 0.6513703 9.007121 1.9224391 1.3162377 -3.5926006 2.4549236 0.4779187 0.6414636 -8.662731 4.8254247 2.558784 -5.8188396 0.5298559 2.0204105 8.571256 -5.2451954 -5.728294 -3.5959651 -5.483003 -0.77454334 1.2642362 3.978879 4.3821807 6.8690166 -2.2753074 7.1904078 -6.6502247 -4.443624 0.13543297 2.1947103 -0.23387367 -4.973358 0.24604237 5.2025948 4.9242706 -1.6830516 -3.7605345 -1.6698598 -4.432457 -4.207421 4.1942143 3.004602 -0.2434276 5.0442452 3.4588299 -6.5437512 -6.5269485 -0.43178132 4.477344 -1.9872084 5.0257454 0.75034755 12.325199 -3.224262 -4.8388658 2.4297867 1.0989355 7.7781944 3.6796355 -9.068899 -3.3000686 5.908971 0.009412064 2.7490392 -4.283239 -5.030566 -8.807004 0.89556855 -2.510153 1.3241813 5.6716805 8.687372 4.4526577 2.6356964 -4.9885373 3.2692268 -3.9948967 -2.5267441 -0.5179393 -4.6115274 5.130461 5.7341003 -1.3524559 3.2137141 -0.7141057 0.41066584 2.213175 2.4681752 1.8346109 -1.1992663 10.815257 6.6901603 1.0029118 -2.3983126 6.3658304 -3.563104 -3.2942169 -3.9561372 4.3202734 0.20735365 -12.087045 5.6753693 5.278419 3.9780056 11.416078 11.553896 -0.47349596 -0.7526802 -3.597492 7.498814 10.800062 -0.368498 2.820633 0.30911767 -8.375442 -1.431893 5.0493383 8.816346 -2.2832687 -5.113001 5.4112573 -2.3376808 3.7544084 5.938366 -1.1215999 6.646365 3.799212 -2.0536902 11.5709915 -3.827456 -7.0872564 -2.3006225 5.775657 3.776214 1.6130104 -2.4601924 -2.4304097 5.056535 -14.504296 -5.718675 1.4663585 1.7978692 1.2105261 -0.14601235 4.3232093 6.107709 -0.9405907 -3.0922534 6.676684 2.6228878 4.501806 -1.0620465 -1.9882802 -2.4715538 7.4824896 -2.122028 -6.1343136 -0.5809191 -0.9883986 -7.4395556 2.0570903 2.1414256 -8.531841 -3.9324126 7.0157924 5.479933 2.3920944 8.136756 -0.20619868 0.8676487 7.5905457 -6.064782 1.8357775 -5.831028 3.104808 -4.2746587 1.1078134 -2.527897 -1.3387204 -0.19909918 3.7087755 -3.5854857 5.7932057 -1.3203211 -5.715581 6.427556 11.86266 7.785684 5.67363 -2.579227 0.34360707 1.7838638 -9.934107 -6.6602316 -6.9234385 0.6087379 -8.014828 -4.872105 5.0207844 -6.595594 -2.9278796 1.1560122 1.747432 1.2725146 14.392357 -2.5613256 5.3103976 -3.6882217 -1.9252331 -6.894954 -1.5262737 7.808534 14.24888 1.1350068	Iron-sulfur-vanadium cofactor is a 7Fe-V-9S-X-homocitryl cluster, the structure of which is assumed to be analogous to the 7Fe-Mo-9S-X-homocitryl cluster. The identity of the X atom is not known, possibly carbon or oxygen. It has a role as a cofactor.
70680349	6.5261145 21.411415 4.0881977 -9.689713 6.3801904 -26.953606 -3.7954273 16.606375 3.52276 14.081989 17.54609 -17.987856 0.20855418 8.78845 5.5077033 -9.3359585 7.129022 0.4327563 -36.55695 14.655898 -21.495554 -18.363773 -19.372704 -21.475271 -18.168976 9.099912 5.250248 22.987244 -9.703886 -15.802554 0.7964602 -1.3911593 2.3934896 18.397543 24.06621 10.44276 2.2622771 22.457922 -1.2315252 5.2488656 -11.555243 -2.7669985 -6.2381067 -9.197745 -23.233603 -0.31305277 6.4503055 1.23542 -2.1883962 12.450809 22.787024 0.75740737 13.702774 12.968164 19.174791 -8.134879 2.8081412 -0.6329193 -7.6450806 -15.28596 3.0065312 -16.132975 12.311744 22.29415 -3.6834738 -0.029126503 6.370467 2.646669 6.6397514 1.2654119 0.9236676 8.1025505 -24.066847 10.757293 -2.164481 3.0204551 -19.718199 12.587198 7.2111597 8.528238 -11.308849 -8.43679 -0.984575 12.824537 3.0059984 -3.710293 12.342356 6.5465336 21.840124 -13.52247 -4.357113 0.039825737 9.986452 2.8962054 -6.4805336 -0.8559439 13.860615 -2.1255927 6.5794044 6.634511 12.269982 10.298629 -13.636008 -1.8883766 -3.3353953 -0.0032230318 1.3841991 0.6129435 8.523685 24.870596 -19.668358 -3.1206713 -16.46717 -4.2122264 13.731251 -3.8142483 -4.432863 4.900698 15.278871 18.463547 21.669117 0.7369419 -25.643536 0.5266603 12.511413 -28.457338 31.859287 20.08132 -5.0096736 22.572102 18.390512 -3.104706 -20.233215 20.755228 28.756056 -1.8609793 9.336746 1.6010671 32.63954 16.684406 -4.3080587 -4.911966 4.6978235 18.526266 30.602068 -30.022245 -9.691945 29.968472 -27.47981 3.2433617 15.946394 -1.0610123 -26.90444 6.55511 -8.929176 5.709936 19.804018 24.315182 29.321007 -13.096558 -17.338224 2.7583036 -23.494345 -13.086226 11.351505 -10.283226 31.884539 16.085392 -16.94779 -0.49959117 6.8859963 16.042889 11.089942 -5.255123 -0.18212785 -7.791418 28.829874 11.40277 -8.130334 -9.608789 2.5980086 -2.362346 -8.360829 -1.1709684 18.456976 3.966793 -3.2110503 -3.6526453 4.1707554 2.8856375 16.642715 16.473799 2.7113717 -6.3930054 -3.8656251 8.591722 4.3511014 -1.2173772 0.22808716 -0.7117759 -9.487688 -9.663435 13.658723 17.36957 2.9374323 -0.36836934 3.5755167 -4.5085187 12.648336 12.151787 2.8871622 4.0673523 1.8408412 -0.46532944 1.3335946 11.227599 -7.6824546 7.8689246 15.335765 -2.7451415 -5.2327056 -6.1405435 -10.638826 9.780812 -23.688253 -8.260902 -8.173181 2.16151 -1.2402966 2.160627 0.25260556 13.985778 -9.530019 -7.2334523 0.0880789 1.026086 21.244846 -4.5856524 -5.5628448 -5.74079 3.7118533 -0.21249576 0.192781 -6.3177905 12.946841 0.44084162 1.1238598 -9.867793 -5.9338355 2.2063901 16.712835 7.483754 4.780062 2.5058281 -2.3945723 6.324992 7.273208 -22.961271 -7.9601445 -3.501847 -2.7065985 -11.130772 -5.9947577 -3.1559675 8.09065 -2.6359758 10.739264 0.8681141 11.462777 -7.844145 -2.0678334 2.7699778 12.212705 -1.2788911 21.794313 10.438257 -3.7373264 -12.732973 2.780791 -0.2755655 -2.2933238 -4.996112 -9.815223 0.7526279 15.559897 -7.701867 -0.32998797 -6.5230894 11.835985 -2.0138297 16.93908 -3.0274296 16.710594 -7.0596094 2.6354048 -20.080936 -0.70551306 8.3210535 7.418283 8.92289	(E)-isopentadec-2-enoyl-CoA is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isopentadec-2-enoic acid. It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of an (E)-isopentadec-2-enoyl-CoA(4-).
86289404	-2.2669797 4.8219814 -2.962729 -6.2238274 -2.2920046 -8.175558 -4.094668 3.5233412 -0.8833265 0.3823072 8.229277 -11.985677 0.4990485 10.862189 5.248683 -0.48369297 3.8811052 1.5570855 -13.869335 3.0608275 -4.944401 -10.125266 0.6694727 -7.8357763 0.123790756 0.6281769 0.54922456 10.243203 -3.962326 -5.0565233 -0.8447467 -1.9910712 1.9776452 5.7065086 3.2251945 7.3224635 -2.3932304 3.5053031 -1.0884591 -0.45316175 -1.250834 -3.364789 -1.7376382 -9.287918 0.120098025 -0.946285 7.443374 -2.6062176 2.0160868 9.079196 7.414637 0.8033907 3.4663363 6.26268 -0.85099643 2.1264708 -4.9831038 -3.5211234 -1.4058986 -2.6297462 -4.821478 -5.0603185 -0.84847736 3.2473154 -1.3418005 -0.87492466 4.4906445 4.051785 -4.194712 6.7586536 5.896943 1.0180955 -2.2567527 0.17956252 -4.4019966 -5.5190454 -7.0648375 11.8491 11.277455 11.057726 -2.0803714 -4.5969396 0.005706679 1.8271748 1.852755 -2.9319296 1.3299626 -2.4580224 13.249915 -4.12497 -1.711569 -5.1906567 -1.1209061 -1.2197485 1.0863172 5.1545696 1.9112328 1.074045 -5.199417 3.0341773 2.1246166 -7.8074613 -10.753832 -4.4836316 5.6271744 -0.2802528 -2.9128845 0.09449516 1.3684698 -0.8330692 -5.9469533 -4.673472 -3.8670547 -0.21995656 7.484173 -3.6526804 -0.6274699 -1.8571094 4.3244715 9.68044 7.325775 0.88274086 -8.334688 -1.9140091 7.5813212 -7.4420676 7.396459 8.098613 -5.3797865 1.645208 6.6345468 -0.5703168 -10.506286 -1.6344424 12.876388 5.119724 -1.4106259 -3.076917 8.824827 7.6132097 -6.867312 -2.1562457 -5.3916264 6.299514 10.289006 -10.158443 -4.2680607 1.1549487 -7.626494 1.3755916 8.719735 -3.6468513 -19.599012 5.2734313 -2.084702 1.3926166 8.941805 3.683062 -1.7424256 -7.1099653 -2.7468941 2.463357 -2.271172 -4.9374313 8.470544 -4.1974783 11.206478 4.5362353 -1.5435572 -4.411955 -1.951684 4.159826 5.132826 -4.354155 -1.2451445 -2.4043655 7.4246097 2.8879037 -4.741431 0.4852392 3.8753746 -3.212746 -10.641675 -3.82002 3.236495 -1.682728 -6.9904222 6.940595 1.6087142 3.592966 3.086451 5.6921887 0.7908305 -0.5508025 -8.133796 -1.5338311 5.359362 -2.4585762 -0.984 -1.3283798 0.88345253 -8.3781185 3.6975021 4.0335507 0.003630489 -0.95154935 -1.2093577 -4.476419 5.795031 0.7656472 0.69949305 8.831606 0.33536622 -0.32222188 3.0776892 -0.53270257 -0.9562847 5.263642 1.9568594 -3.3883414 0.9314291 -6.4775496 -3.7860212 0.9357229 -10.442206 -1.7082267 6.046918 -3.602697 0.71970993 -4.753037 5.161932 9.244582 3.1579123 -4.151964 -0.8564237 -2.7392182 -0.40973467 0.34967762 2.073879 -4.264184 -1.5505384 -6.953275 -5.7370386 -0.8237285 5.3733926 -2.9000204 2.0243053 -0.9527236 -2.8139315 0.9986533 4.480724 6.4506774 3.3667338 2.7199953 -3.1444077 -3.294278 5.0442224 -5.9709244 1.4571093 -4.7715187 2.3921132 -8.791246 -5.3502917 3.5127892 -4.3658996 3.1048615 4.4998126 0.72105145 2.7751267 2.3602948 3.6385767 -3.0428028 -1.0545423 12.000549 11.908123 1.644141 5.148497 3.0451686 3.2702792 -3.5417132 -12.148537 -6.6994295 -5.5249376 6.8891582 10.690634 -6.0403104 0.6040076 0.43695638 10.020583 3.1717224 1.3920027 2.4299154 8.586559 -4.7833104 1.602417 -9.287025 4.925162 -0.8379715 3.6266115 6.5242815	(1'S,5'S)-5'-hydroxyaverantin(1-) is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (1'S,5'S)-5'-hydroxyaverantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a metabolite. It is a conjugate base of a (1'S,5'S)-5'-hydroxyaverantin.
5319518	-1.0059711 2.7607782 -3.3371334 -1.9214916 -2.7138264 -6.903253 -3.2067885 0.98051596 2.5449855 1.1513653 6.1332717 -5.953366 -0.19003733 10.395006 4.037336 -0.25601235 8.9717 0.1973896 -11.916104 4.795125 -2.30203 -6.543985 0.44290745 -4.155141 0.914365 -1.964951 0.5816221 9.384531 -2.4338553 -1.6158358 -1.0543276 -1.1828882 4.4216027 5.355515 3.359382 2.919817 -1.2211745 2.5013514 1.4957347 -1.0872433 0.011452407 1.3048449 -1.2168052 -6.6247544 2.1951635 -2.4637773 5.5390663 -3.952279 2.3408463 6.3621273 5.49343 -0.5150084 2.9243507 5.643335 -1.2556897 4.0044384 -5.042482 -4.0263557 -2.9549928 -2.6479597 -2.5336545 -1.9897995 -3.0045412 2.60345 -2.3062239 -1.0757622 2.6598368 5.447455 -0.11725536 4.5829887 3.1749275 -0.8668261 -1.6512849 -0.13650467 -1.98474 -5.7714086 -7.1609883 10.41833 7.550516 8.040662 -2.2333183 -6.1220856 -1.437577 1.7797443 1.9458811 -1.5597045 -2.6539733 -2.760064 9.048279 -4.3088446 -1.0475405 -3.6780243 -1.1336956 1.8933787 -0.19684659 2.3001757 1.7567328 0.3777874 -2.898404 -0.8521842 1.4188181 -8.645525 -8.65965 -2.7643325 5.575389 1.500148 -1.068458 -4.2474113 0.6421623 -1.1671159 -5.3009076 -0.9774661 -2.1148703 0.6636669 6.782447 -3.95687 -0.2885772 -2.5536313 4.012271 6.6449285 4.7674556 0.21801753 -5.4872065 -3.8505428 7.3474483 -7.0515637 7.106178 3.2236578 -5.062622 4.0793166 3.4610357 1.3295778 -8.070997 2.7365932 11.679512 4.858758 -0.13184129 -1.2809167 4.6134915 10.074621 -3.5100536 -3.4816697 -3.0334544 5.993373 8.157403 -4.570204 -2.7534716 2.310508 -5.7179627 -0.646685 5.8545303 -1.0797724 -13.139601 2.9235013 -3.0080714 1.7159243 6.760015 1.9718738 -0.47358227 -6.974272 -5.4457517 2.3259351 -1.6456075 -3.9016755 5.5534596 -5.219396 11.842696 5.253217 -3.9641395 -4.7423396 -1.1519444 3.899596 5.642997 -1.8824884 -0.06936492 -0.6909511 3.7701237 2.415509 -2.1576142 3.7242916 3.0304468 -2.4210305 -8.07213 -2.3102949 2.6374726 -3.6098094 -5.181488 3.8348713 1.3420877 1.7925819 3.9662213 1.5643 2.7178836 -0.018782765 -5.9976687 0.39256912 5.387742 -2.164888 -1.4395211 -1.109654 0.39206177 -6.5736957 2.616154 5.022881 -0.5829663 0.33312228 0.2901683 -0.6403652 3.932602 2.1069012 -1.637914 4.497379 -0.5940404 -1.3623192 3.259619 1.3858429 -1.4311681 2.6893003 -1.5289277 -1.4813275 1.4510851 -5.462199 -2.7104325 0.48232418 -4.8029985 -2.7867558 5.7191873 -2.2756374 0.39050898 -4.666089 5.380157 5.827188 1.7087115 -0.73114437 -3.5346148 1.0569836 -0.8534982 -0.17580417 -0.73826325 -4.052935 0.7886436 -6.169946 -6.087657 -0.3402303 1.7670795 -1.7877629 3.361665 0.7135564 -1.2294577 -0.27692497 2.529285 3.549315 1.7132072 0.44002184 -2.2459188 0.0005541742 3.6669803 -7.15747 2.6981437 -3.8895502 -0.4312951 -5.8261275 -4.245211 3.6524339 -5.6575346 0.5378138 0.3644666 1.384597 2.0317192 3.2726574 4.4450703 -2.782682 0.8010876 10.964793 7.0002346 -0.5377171 3.8492956 2.9945598 1.4353237 -2.4912841 -11.6449585 -4.961185 -6.0713267 4.1604934 5.395875 -6.06564 1.7040267 -0.27603793 7.6043224 1.6634964 1.62954 -0.48463136 8.537593 -1.2419782 1.1669816 -5.734676 3.380254 -3.1500595 2.9848237 4.320587	Methyl brevifolincarboxylate is an organic heterotricyclic compound that is 1,2,3,5-tetrahydrocyclopenta[c]isochromene substituted by hydroxy groups at positions 7, 8 and 9, oxo groups at positions 3 and 5 and a methoxycarbonyl group at position 1. Isolated from Phyllanthus urinaria and Phyllanthus niruri, it exhibits vasorelaxant activity. It has a role as a metabolite, a vasodilator agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a radical scavenger and a platelet aggregation inhibitor. It is an organic heterotricyclic compound, a delta-lactone, a member of phenols and a cyclic ketone.
667511	0.6975466 3.7530475 -1.7730312 -1.6547998 -1.0072242 -1.6928517 -4.9807053 0.5405991 -4.25719 4.574505 6.229614 -4.956107 0.18187894 7.437751 3.6475847 0.2978789 4.946659 -0.26624846 -7.045281 4.127211 -2.6532311 -2.4852607 -3.3356795 -2.876962 -1.9099809 1.2363825 -1.4507765 7.761388 -0.05460181 -5.75216 2.3671396 0.7069728 -0.8722011 4.766229 4.846111 0.0601786 -1.0512322 4.918974 -1.2097131 -1.941486 -3.9540794 2.2223413 5.4564776 -4.385281 0.64431673 -1.9591446 3.7693608 -4.0326443 -0.8174412 2.5129402 4.690747 -4.083394 2.5959144 0.052393988 -0.65590227 3.4117906 -1.7364043 0.60975933 -3.466199 -0.60480267 -0.14357832 -1.5983016 -1.5990176 8.539956 -1.0094743 -0.5345801 -0.42944708 -1.1473999 0.28755733 -0.15883656 -2.4566455 0.6033714 -2.0695324 1.2617921 0.98135626 -1.4902853 -0.8258765 8.179035 4.685138 5.0132546 -0.8544452 -1.638758 -0.056659788 3.1765606 1.8683105 -2.905385 2.6802714 -3.2354214 9.23627 -3.1558 0.7053221 -2.335291 -2.1423898 0.54919237 -0.3926487 3.4838965 -2.29467 0.14163183 -1.244106 -0.056639954 -0.7735006 -6.5018854 -4.3306737 -0.010344207 2.9736981 4.079349 -1.2325983 -6.515596 -2.0481055 3.6367774 -3.9514315 -0.80220824 -2.2703342 -2.6487563 6.4386983 -2.918063 1.3435531 1.500304 0.29691562 4.4291964 0.93331516 1.5950773 -2.9495552 0.5906389 6.3294916 -8.633217 5.37368 3.4325285 -0.30152443 4.1222663 3.863781 0.3756408 -9.535872 3.3282325 6.511455 3.5312054 1.3500775 -1.1330135 2.7114716 3.3490984 -3.4825017 0.7910321 -0.79655945 1.3093972 2.8684218 -4.1580935 -2.1130006 2.622526 -3.582067 2.2537854 2.0866117 -2.4286554 -7.5647426 3.3154259 -0.52754104 -1.2795523 2.2481039 -0.06442913 3.4239662 -5.4540806 -2.5395539 -0.48956147 -6.0587854 -1.8272524 0.40267912 -2.5164557 8.566247 5.701268 -2.1472008 -1.0662392 0.570817 1.4262929 3.3025627 0.38964495 0.8290952 -3.167962 1.0751703 2.2516115 -6.5558434 1.2565246 1.9667995 1.0940274 -5.950941 -0.25928557 4.1431723 -1.4105941 -3.6950023 3.1098385 -3.0456738 0.44433895 4.884747 0.54049784 2.0137775 -1.8332965 -0.76031667 -1.0782197 3.3527226 -1.2184839 0.4095728 3.0721922 4.3511744 -2.8700097 2.1256301 2.1438572 3.0639915 1.3646004 0.8890965 0.30763274 0.70400345 4.2135725 -0.82248175 2.2310028 1.2219933 -2.35176 5.0981894 1.188317 -0.504748 1.0982856 -0.716959 0.5867917 3.4632306 -5.9546247 -3.4935918 -2.2471285 -2.9243877 -2.9475327 2.0361917 -1.5879954 0.27473664 -0.08135052 0.8264761 3.088282 2.1511958 -1.3254021 -0.6293237 3.080111 -2.9547389 0.16818559 -0.6671931 -3.5791728 -1.3759246 -2.4582121 -3.055196 0.9155072 -4.9223146 -1.3219143 1.5211377 1.7947088 -3.703215 -0.13964695 2.1350393 1.9213915 3.8867357 2.0886428 -1.889844 1.8717582 2.8034449 -4.239084 0.94033146 -3.8183255 -3.263664 0.25122577 -4.61039 1.4187438 -4.662862 -1.0447409 -0.38989437 -1.5759883 3.1737618 4.4244905 0.03639801 -3.4754922 -0.84246296 6.7685504 7.8818808 -4.8391576 -1.3229289 2.919541 -0.8179976 -4.5142636 -9.102317 -6.4475846 -5.3769097 4.553182 1.3165209 -4.1455946 1.2149727 -2.1335583 5.3896327 2.487824 1.0701351 -0.47723347 7.51207 -0.121649995 0.02879497 -6.87028 1.8849142 0.39112383 1.980845 4.9962363	(S,S)-tramadol is a 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol in which both stereocentres have S-configuration; the (S,S)-enantiomer of the racemic opioid analgesic tramadol, it exhibits ten-fold lower analgesic potency than the (R,R)-enantiomer. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a nicotinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist and a serotonin uptake inhibitor. It is a conjugate base of a (S,S)-tramadol(1+). It is an enantiomer of a (R,R)-tramadol.
10472693	1.6020207 -0.6984992 0.853531 -3.891109 -5.079264 -3.5410106 1.5068154 5.772903 -2.417376 5.688849 2.3580632 -5.4168453 0.94477236 0.2464774 -1.2600839 -2.751312 7.34558 1.9973491 -8.705236 0.6010258 -6.1841874 -5.3146405 0.49208054 -12.730486 -5.3552775 2.0800796 3.3653994 10.178458 -6.440939 -4.0605435 -0.461982 -0.2638509 2.5311868 9.692672 4.972337 6.3400817 1.1513466 7.4647903 -3.3820155 7.2822323 -2.428364 -3.1386309 -0.11574395 -3.6682067 -7.3307853 0.8613803 1.7685319 1.0363734 -1.5772088 6.0540905 5.0459085 2.434854 4.729651 3.1610732 5.204919 2.8256679 1.9732649 -0.67239726 1.1438028 -4.2767344 2.7915235 -10.022572 4.2679687 11.218409 1.8323437 -0.8191613 3.2918952 -0.16975653 3.494911 1.2874389 0.26731867 2.7499375 -7.692136 6.512492 -1.297492 0.050353333 -2.6738367 2.943968 3.5279117 1.3488944 -5.741191 -0.21411222 1.4214642 5.633563 3.215075 -3.8287547 3.5726013 4.505536 9.11607 -1.8203511 0.31790972 1.0175829 3.9965677 2.4935925 0.52043545 2.3424802 2.6140487 0.7812036 2.8522248 5.741254 4.522798 3.739668 -1.766944 -1.5348282 -5.286877 2.2605324 -4.425136 5.865712 3.1695397 9.903261 -4.8574514 0.041083917 -8.923192 -4.700827 -2.3592734 -1.4251907 -0.9424494 3.2896671 3.3895535 7.7273846 4.212127 2.490751 -2.7213898 -1.7075994 -1.7130169 -7.495442 6.864332 9.025035 -1.9749877 7.8933787 7.6782913 -4.8667107 -6.1982036 2.7512836 4.9809847 -1.4999986 0.4404121 5.351205 12.471174 -1.1627852 -9.672192 -0.93554986 1.6157935 6.245678 10.253868 -16.120714 -5.5954576 6.9583364 -6.9756613 3.3975253 0.79549944 -4.9798546 -7.7627125 6.132461 -2.2169871 2.937073 4.4104743 7.9572263 10.45654 -0.013183162 -6.049935 2.7711496 -4.681133 -6.7001667 -0.65843433 0.82677996 9.144106 9.197257 -4.4016023 1.5259465 4.3143272 8.699726 -0.036614865 0.61273074 -0.22538793 -3.992785 12.705355 8.600322 -9.5103245 -6.8590117 5.7488894 -3.526821 -5.2437224 2.0329342 4.9354944 2.6397676 -3.2094612 2.062719 3.9172912 4.8406806 3.3749375 7.9853845 0.1516911 -2.455758 3.1949668 4.238364 1.1454294 0.5912131 2.8471546 1.6740448 -5.8800073 -0.5227408 3.073399 3.1421454 -2.7850912 -4.176667 0.2740949 -1.7796702 2.8024342 0.69624543 2.0538504 2.0576696 1.493067 -3.5244615 2.8541026 2.0602427 -6.334189 0.25915584 8.401402 0.15149014 -0.36977515 2.5602734 -4.261932 3.4627452 -15.022788 -1.926051 -4.120864 4.0984206 -1.9199243 4.726351 2.0809255 4.859504 -3.7530239 -3.1925242 1.3958108 1.000806 6.5011144 0.11016461 -3.137687 -2.65435 0.55927837 0.6682392 1.9798784 -2.7306864 3.3059225 2.1975315 0.7500621 -1.9978801 -5.50693 2.3127868 5.8063903 5.322909 2.067728 4.5622625 -3.6048431 -2.188371 4.321822 -6.079583 -1.8093091 -0.4356776 0.151283 -2.294446 -1.8343217 -4.838377 2.2131255 0.037367582 4.402071 -3.5226173 5.6484075 -3.3862722 -2.192838 -2.1786904 1.8149302 3.7535968 5.145966 3.0472202 -7.3231015 -0.9587212 1.028249 -2.3588011 -8.79742 0.09625471 -5.614754 -2.482833 5.78658 -0.22607125 -1.509409 -1.3117275 6.3806643 5.3962684 9.213142 0.3087215 9.069823 -3.7842958 -1.526592 -10.835973 2.8752582 5.5137463 5.865057 3.5285988	Bempedoic acid is an alpha,omega-dicarboxylic acid that is pentadecanedioic acid which is substituted by methyl groups groups at positions 2 and 14, and by a hydroxy group at position 8. It is a drug used for the treatment of high LDL cholesterol, which is sometimes referred to as 'bad cholesterol'. It has a role as an antilipemic drug, an EC 2.3.3.8 (ATP citrate synthase) inhbitor and a prodrug.
16666	1.5105326 1.4626414 -1.2206696 -1.1041477 -2.5320096 -1.895754 -2.0278013 -1.0637738 0.59189266 1.753794 0.2796682 -1.9792128 -1.6883143 5.164743 -0.13535112 1.6034347 2.3957565 -1.5585152 -5.049909 2.799652 -3.853402 -3.3378038 -3.280127 -1.0958655 -3.929397 0.73576534 -0.008964278 6.3947783 0.1886581 -1.7099046 1.9068358 0.05720213 -1.3409526 2.8289573 6.765959 -0.46837652 -1.087177 1.0254551 -2.7570343 -0.6689528 -2.5922992 0.80640554 2.601666 -0.3170534 -1.231205 -2.206603 1.7820086 0.2603733 0.45712185 3.9221778 2.9524932 -1.9593804 2.1229172 -0.64684874 1.6264865 1.4806584 0.51267487 2.730549 -1.2190542 -0.43723923 1.3141416 -3.122224 0.79083955 5.7606406 -1.5935398 -0.92468554 1.5423739 2.3608124 1.1040123 -2.6835456 -2.1855474 3.3701246 -4.1399584 -1.1684592 0.82675016 -2.30319 -2.648671 4.992383 1.7605478 2.5748043 -2.4383056 -0.21044359 0.27896112 3.1839385 1.6206146 -3.785652 2.86548 -2.3488219 6.1173596 -2.6403697 -0.055034786 -1.3599193 -0.85620517 0.30638686 -1.67361 2.917057 -0.5991778 1.4989526 -0.49696228 -1.4089423 1.6566955 -3.182658 -3.2468867 -0.24916923 3.8834453 1.133885 -3.1122327 -1.4893873 -2.3823376 2.9019296 -2.279392 -1.5797123 0.7524803 -0.25617623 3.4011824 -3.1430373 0.42122507 1.6409364 2.9896748 1.9021814 0.37133682 1.0620321 -1.780837 0.3430212 1.9127237 -5.314319 5.243706 2.3380303 -2.4276123 2.3841035 2.414615 0.6791588 -6.0068755 2.4203656 4.1341157 0.1840969 2.1573095 1.9626245 3.4513452 3.1360145 -2.410349 0.09226013 -1.6607085 0.8397921 1.181592 -1.6143407 -2.444023 3.7726104 -3.0073552 0.40648323 -1.3790765 0.14383692 -4.2284207 1.9206294 1.657964 -1.9286884 3.084851 2.1707523 3.0531638 -2.5592659 -3.934652 -0.21926251 -2.6154275 -1.6095808 -3.414981 -0.9043439 4.7729588 2.4566689 -1.5002574 -1.2695847 -0.21189964 3.133754 0.36587676 0.6653651 -2.1020505 -1.9005065 0.6329266 4.3381753 -1.5281005 -0.1982556 -0.55530524 1.6961063 -1.6496059 0.74080104 1.4216053 -1.4003673 0.46028158 -0.41500205 0.8170709 1.6162379 2.2558248 3.0981355 1.5409092 -2.4703794 1.4779258 0.7114417 0.8675214 0.901402 1.4300286 2.6118 1.965585 1.5531306 2.0419972 3.0616107 1.3170357 1.6267967 0.61971945 -0.82004 -0.26062116 1.7807362 2.067117 -1.7682929 -2.4587831 -0.55965316 -0.40828446 2.7469118 1.0484504 -1.1729543 -1.0706208 -0.68724453 0.94677335 -2.9626977 -0.5643539 0.4116495 -0.7783291 -2.1386523 -2.6151233 0.47053856 -0.9388059 1.6962234 1.0015285 -0.7089646 1.5792408 0.25146592 1.5596737 0.30962527 1.7593933 0.8227658 -0.18408662 -2.4783778 -2.9636297 -0.13983694 0.17227662 1.3831627 -0.15769273 0.30839145 -1.0483812 0.7984709 -0.90738106 -2.785212 1.9533002 0.12783028 -0.2861334 2.3415954 0.81818986 2.2209563 1.6721461 -2.1666539 -0.7063085 1.7010913 -2.7002592 1.3574649 -2.7037501 0.11817779 -1.8952316 -0.1067356 0.93087363 -1.2768173 2.519596 1.3350105 -0.9248968 -2.0268621 -1.9000548 -0.41843686 3.4521308 -0.71459824 0.49352455 -1.5900156 -0.9667474 -1.9957483 -2.949438 -1.4417053 -0.1374413 1.7287371 0.7164891 -3.9103992 -4.443954 -1.5911477 3.2515008 1.2697455 -0.030007258 -2.1699002 5.935168 -2.5616035 -2.2892668 -6.215227 -0.85478413 -1.4851931 -0.42961088 2.3944092	(-)-menthol is a p-menthan-3-ol which has (1R,2S,5R)-stereochemistry. It is the most common naturally occurring enantiomer. It has a role as an antipruritic drug, an antitussive and an antispasmodic drug. It is an enantiomer of a (+)-menthol.
156155	-1.4566116 8.122757 -0.024593651 -3.6631775 0.3164937 -16.995117 -6.262745 4.2470727 3.3539853 3.269429 5.9151287 -8.985488 -3.2351778 11.593611 6.739209 -3.3085082 5.932177 -2.198281 -20.337378 7.931926 -6.015253 -10.695527 -5.13429 -8.637579 -2.6106727 -0.7056219 -0.4830216 9.7420435 -2.1324954 -6.2188697 -0.017555587 -0.61237556 5.0382094 5.5427127 7.6256866 3.3275914 -0.70600873 6.733346 1.9661847 -1.0457342 -5.5807023 6.0357194 0.33371398 -6.7204094 0.28139907 -3.1096835 6.8749785 -0.75588036 -0.20828578 12.913667 9.998013 -0.7462864 6.6487126 4.6191745 4.4233375 0.27560174 -6.0509176 -3.1819663 -5.5101542 -0.26241398 -0.5477121 -3.4445677 -2.667736 3.1250634 -4.384172 2.6683545 2.320055 1.9710846 -1.1595116 1.1745838 1.8030441 2.516943 -4.4349794 4.1396594 -1.8548257 -5.691401 -13.535925 13.862796 6.1650085 8.309817 -2.1296809 -7.793467 -0.9391925 1.0156835 1.9077448 -1.4364594 4.5476336 -0.47024563 11.56344 -6.0653944 -2.5595684 -8.076927 -1.4294804 2.0084515 1.0123948 -2.269354 5.8786664 1.029304 -4.672526 -1.4336327 0.34653512 -6.474244 -11.494669 -2.667054 8.579312 3.2291896 0.3829667 -6.1138897 2.9569283 1.9816712 -6.0689263 -0.73416203 -2.766443 -2.324883 13.623694 -8.117044 0.9633541 1.9448807 6.8847184 10.028562 6.4749007 -0.0480819 -8.914208 -3.7976682 9.886087 -15.16296 10.896798 10.010029 -6.2339625 5.4945393 4.385315 3.1958308 -11.050667 7.474187 17.962896 7.141697 0.261284 -5.4431496 7.5241404 12.625979 -5.40614 -1.543327 -0.6078007 6.7462873 19.317623 -10.371828 -3.7796943 6.950353 -10.95047 1.6053923 13.410262 -2.4548185 -16.646826 3.3868492 -2.9169118 3.5278578 11.593176 4.484971 8.982373 -10.8896 -9.475328 0.754907 -5.790448 -4.8797283 9.955669 -3.746066 22.12937 7.6977525 -7.954632 -3.4952645 4.1853476 5.948116 9.689084 -2.0322025 0.6830942 -2.1571858 9.549822 5.222491 -6.12625 1.8435848 1.7586224 -0.3017105 -12.863221 -2.62746 3.4602022 -1.7787287 -4.974631 0.108395234 -1.7110785 -0.9653648 9.730524 0.009268276 1.9417307 2.5925853 -5.183187 -0.30243486 5.92622 0.4494885 -2.0271776 -0.5385897 -0.1720137 -10.526223 3.0823162 8.591627 2.1762571 1.133863 -1.916663 -0.94808203 6.0519834 5.760146 -0.9702164 4.991489 -1.8066261 -1.0055491 2.9980533 6.245168 -2.765333 2.8315666 1.2724217 -5.805061 0.8288168 -8.86137 -7.8066754 -0.17707561 -7.589444 -3.152668 4.379973 -1.1709964 4.0679317 -2.6785195 3.1516004 10.469057 4.3404512 -2.701654 -5.597681 0.150928 2.8143504 0.7520017 -4.6088486 -4.9820375 -0.81651086 -6.328465 -5.494272 0.34012923 3.4587665 -2.5724895 4.971599 -2.5039136 -5.466609 0.7828311 2.9675689 7.0170946 0.74057823 1.0066775 -1.6741732 3.9053624 2.913979 -10.41267 -1.4398994 -5.8092484 -4.3339124 -6.357364 -4.15236 4.9955635 -7.453406 -1.8887506 -0.45738333 2.376303 2.9569573 4.3567653 3.294918 -1.9550073 0.8821395 10.08461 16.776087 3.2287285 2.7083528 1.5012175 3.780455 2.2245374 -7.8060436 -9.336639 -4.050684 7.46556 7.0069947 -7.4022985 1.9255173 -3.3712378 12.112796 3.3380508 3.1804516 -0.11998382 15.40297 -2.82423 4.5330706 -11.148917 1.3669755 -2.8763604 3.8758667 7.0747786	Daidzein 7-(6-O-acetyl-beta-D-glucoside) is a glycosyloxyisoflavone that is daidzein in which the phenolic hydrogen at position 7 has been replaced by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a beta-D-glucoside, an O-acyl carbohydrate, an acetate ester, a glycosyloxyisoflavone, a hydroxyisoflavone, a monosaccharide derivative and a member of phenols. It derives from a daidzein.
13801082	2.23787 4.4535356 0.7413042 -5.8468256 0.34353867 -6.2916384 -1.8927503 4.15923 -5.158796 4.0273705 5.5019784 -8.086864 1.7670046 0.33113146 -0.02938106 -3.7833903 0.6781934 4.1866083 -9.022217 1.7783282 -4.799321 -3.4423552 -0.7416022 -11.195335 -2.9470167 7.1352386 1.7741729 10.172116 -5.8913403 -5.2120733 -1.0797122 -4.3231916 -0.79105973 6.3074875 7.1201134 6.2480907 -3.5168626 10.712147 -1.8688759 6.7252793 -1.5915023 -6.9750586 -0.18854748 -1.5837764 -9.365426 0.23962435 -1.8901937 2.142028 -1.325026 4.9797077 5.5743275 3.4322104 5.046394 5.478694 3.5876734 -5.070491 0.52398956 -0.34740704 1.1602147 -3.6925528 -0.7600571 -9.684598 0.6233598 10.711008 3.7993586 -0.5240413 0.13962886 -0.21906766 3.8537385 -4.233677 2.1321442 -0.20007788 -5.0086703 4.538739 -1.4759959 0.40957552 -3.3376603 5.9276958 1.3781855 2.0414915 -5.518234 -2.407062 0.7196652 7.1251507 1.931915 -1.4811256 0.792854 2.3658564 9.409993 -5.1083865 2.154315 4.6909814 5.6143966 -1.0298954 0.18639003 -0.35892653 0.5252535 -0.5478761 3.2566102 4.485328 4.053634 3.0017614 -5.203903 -1.9575075 -6.5915484 5.2286787 -0.8544402 1.0054228 3.4365523 8.608917 -5.713312 3.0985763 -8.604563 -2.3443568 -0.117259234 0.048317112 -2.3355289 3.7106528 4.8665857 8.803176 10.560424 3.1639392 -4.0915713 -0.12599906 4.229276 -13.874833 6.7688727 9.877932 -1.9672631 5.5553317 9.496047 -5.875315 -3.4148011 2.4068608 6.1093163 -3.6134722 2.8272297 2.9011211 12.431691 0.3947 -5.779362 1.3194644 2.140572 5.4727807 9.308937 -13.069203 -4.802793 8.045176 -6.4960237 1.2058693 1.5408976 -1.0079308 -7.464579 2.6334496 -3.532817 3.3040795 3.942267 9.411298 12.949735 -0.85596025 -9.6962385 3.5216315 -3.4887702 -6.328933 5.693034 0.26181197 5.564338 7.9486704 -4.278539 5.725438 2.6313558 8.120047 -1.4698621 1.6239774 -2.450043 0.19566394 13.126033 5.010067 -9.6239395 -9.868357 1.9362049 0.91740245 -5.956236 0.9260206 6.9670467 4.717363 -3.8372483 -0.5956428 5.27113 7.8427095 3.648713 11.159275 -0.9515789 -2.2211633 -0.30083582 3.4889867 3.526752 5.373213 5.4935327 0.53232515 -5.055808 0.21665838 3.1742065 2.7951677 2.8501196 -5.858116 0.78529054 -1.4527278 1.775502 -0.11517186 -2.954061 0.6427674 3.8598647 -9.136601 1.9104289 -1.9460756 -5.103167 -3.285233 7.45458 -3.3871136 -2.8839583 5.9125586 -4.21932 5.216656 -15.193982 1.831749 -5.6557403 1.9667645 -5.489584 6.5241103 2.1082063 1.6181766 -3.7297747 -4.5791354 1.7548668 -0.27713767 9.834918 -1.1324624 -5.808045 -2.1648123 -1.3825432 -2.187168 1.8734567 -2.2835295 2.2403388 2.6067042 0.76082927 -2.76987 -4.2594137 6.135769 6.788561 0.15375675 -2.062116 2.477824 2.0017552 -3.0210943 7.0456142 -4.46567 -6.548688 -3.3183432 2.4415085 -5.759485 -1.3132055 -3.0256915 4.4779816 1.2497578 3.719422 -4.9403424 6.708228 -3.6244614 -5.063054 -2.471054 1.7811694 2.8172295 0.87396115 9.820463 -2.7009149 -1.8073539 5.072933 -4.548621 -5.8589926 1.3126688 -2.157401 -1.5270761 7.6824784 3.6599717 0.43977413 -1.4627191 6.988065 4.4507074 6.9738054 1.663119 5.638384 -1.2975738 1.933607 -5.4022403 3.8643138 0.150395 4.607316 4.011732	10-hydroperoxy-8E-octadecenoic acid is a hydroperoxy fatty acid that is 10-hydroperoxy derivative of (8E)-octadecenoic acid. It derives from an oleic acid. It is a conjugate acid of a 10-hydroperoxy-8E-octadecenoate.
44558871	-1.2805113 13.88952 -0.94987607 4.159988 4.7114964 -31.259283 -3.13421 -0.039270625 14.104284 7.1595974 -1.1297156 -11.097212 -17.45332 10.5276165 5.3996553 -2.7495017 6.6365414 -11.499419 -40.218586 19.172918 -11.159643 -21.52299 -16.662947 -6.8680305 -13.51162 7.5045085 -1.4441509 9.0750475 -0.21512422 -6.9359646 2.6297214 -0.36675778 6.0046897 18.167398 27.174374 -3.3568747 -13.201732 16.044434 -0.060013205 -1.8185576 -17.943512 5.2363324 -0.61499095 5.250803 -8.488285 -0.79172486 -2.690188 8.628905 -3.8373008 31.091444 6.6953006 -4.7944303 14.206051 1.7360365 18.125092 4.0626583 -7.9242167 13.036688 -8.48257 -7.8371787 4.5422945 -9.284707 3.8968346 11.926302 -12.288248 -0.91653526 5.755101 10.256664 -3.5470595 -7.293317 2.4973202 9.340924 -15.831715 4.018084 0.49043533 -11.412385 -23.277313 20.611616 3.2580855 9.671708 -13.995682 -11.470295 -7.5983863 9.176028 7.258348 -6.0893593 9.9435 3.8783855 15.254755 -6.789197 -1.7992151 -2.011787 -6.8685756 5.231686 -5.4888935 -7.4714937 11.807909 -0.51152515 0.59643245 -2.5242884 14.799015 0.095602706 -20.08798 2.4882607 17.657274 4.5461555 0.80394226 0.23448226 1.7764235 6.844783 -13.951781 8.790202 6.7551227 -2.6299205 25.803152 -15.871255 -1.9826748 7.568202 14.467555 15.221727 13.439694 3.717056 -24.089945 -5.6798453 8.419058 -26.869593 27.887527 8.79399 -19.463863 10.422925 4.690212 2.2199748 -14.218182 25.572336 33.155354 4.2680697 10.565965 -5.048032 17.555656 18.084686 -9.85822 -1.3489865 6.116253 4.7161856 32.69243 -5.4194727 -16.047745 29.383915 -20.014374 4.511812 17.14873 6.0057325 -6.002878 1.9859662 -4.2469845 12.5384035 31.242258 13.041516 24.26921 -6.4768844 -23.57012 -1.413357 -15.233977 2.0935247 7.40574 -6.0340075 42.661926 10.240907 -13.456589 -4.2749243 11.270642 14.017296 13.651235 -6.4498653 -2.3332992 2.5004623 17.834646 16.637142 -4.804164 -4.7425714 -17.496382 6.0305014 -14.139437 -4.9441104 6.9355073 -2.0620878 8.694035 -16.984386 10.080448 -1.999656 10.870283 8.880092 4.210056 10.215335 -2.6126008 11.819558 1.8531506 2.145341 2.7774246 1.8039037 -0.943323 -8.510198 12.062963 17.838737 11.821429 0.042197987 -5.546252 2.5885527 -0.7422595 13.148913 0.7428192 -1.6011177 -11.952038 -5.0598035 -5.8226433 14.277513 0.39869586 -1.2364128 2.2392142 -10.048408 -4.8802 -7.2137704 0.23019886 15.567847 -8.297782 -19.36858 -19.066565 -1.1511369 6.76037 8.756105 -0.45206803 7.0033374 4.274762 6.602803 -3.7538652 6.393801 20.135944 -0.018734723 -17.545769 -8.209141 -5.8469167 -5.156008 -1.2367718 1.956192 8.440956 1.3665342 3.0942192 -11.786684 -2.3131874 -4.4721518 4.1464734 4.588645 -9.382964 12.130081 8.939608 14.457596 0.08830798 -28.093317 -5.358051 5.9027185 -10.080044 -7.3951607 3.6662886 -2.6516442 6.6241035 -10.455238 13.573222 10.294316 13.298743 1.5606152 -0.7013777 1.8793232 1.1491163 -0.9279913 23.874084 17.299952 -0.10559605 -13.046319 10.294924 8.247438 3.2172825 -12.312739 4.132285 1.6902783 15.460304 -18.673151 -6.65255 -4.0005913 16.342691 3.237615 8.495239 -15.036003 26.632736 -2.1337748 5.5077333 -22.670563 -1.231587 -4.986839 9.327606 5.52133	Neomycin C sulfate is the aminoglycoside sulfate salt that is the sulfate salt of neomycin C; a component of neomycin sulfate. It contains a neomycin C.
52922783	7.7976933 13.7823515 5.169134 -12.580186 4.338599 -11.419676 -8.340878 8.539779 -12.360024 10.963935 20.186611 -13.640578 7.0062523 1.6048913 0.435293 -9.561043 2.6473854 12.703388 -24.566034 2.0139217 -6.753909 -7.414999 0.08173828 -20.569326 -11.099155 13.167391 0.35982886 23.129456 -12.127353 -14.799621 0.20076181 -11.5041485 -6.0741158 10.227497 21.812405 14.052703 -5.2944393 27.386436 -2.130228 11.936876 -2.6077046 -16.711138 -5.09866 -7.708953 -21.627438 4.3135266 0.7839158 3.8843937 -3.2176178 7.7319365 18.721525 6.634772 15.657809 9.001556 11.299469 -15.613039 0.10740697 -1.7269486 -2.3874955 -9.821055 -0.6668546 -21.136497 2.2097762 25.470646 8.569931 3.9193826 2.6627443 -4.1439342 12.378128 -11.466997 2.6668127 -0.9413076 -12.049103 10.116533 -2.7160757 5.8860335 -9.866798 14.979277 6.6964583 7.0094914 -11.009953 -0.64279324 1.6025372 15.973269 2.7949095 -0.76799077 6.4431353 6.1831546 25.64555 -14.243576 2.3555336 9.531791 16.459719 -5.001357 -4.719194 -0.46106875 7.0518084 -0.28129166 11.260164 12.051089 11.288823 7.636898 -9.427158 -1.8691202 -21.268015 9.200246 2.359917 -3.6780717 10.236903 20.848854 -12.341661 4.9795346 -22.677433 -5.6866975 4.0523925 7.718337 -9.83404 9.975355 13.184308 17.473003 28.184113 2.7359712 -6.561225 0.7584802 13.277685 -41.551193 21.535679 28.810614 -1.8566142 21.268978 22.524664 -15.593113 -10.444776 8.832198 17.267466 -3.8956194 9.349254 4.124871 28.23924 6.167927 -11.273688 2.242126 1.914498 8.88931 23.88096 -32.344006 -5.977723 24.569317 -19.413124 0.5872382 4.718055 -0.48492795 -21.714073 4.275255 -8.703265 8.375242 7.0417624 22.534344 33.379837 -5.304952 -22.42079 10.754446 -10.918148 -14.350884 19.281631 -0.47224045 9.697048 22.054977 -11.2840395 15.537414 11.279991 20.515835 -1.220861 5.688369 -3.5010457 0.23360115 31.854666 8.760781 -18.830006 -20.28137 2.1681335 5.4620776 -10.549332 -3.0733972 15.188455 7.880869 -7.8751974 1.6442764 8.590729 15.088087 6.972457 29.016329 -1.3115867 -3.8962703 1.8711429 4.424534 7.260317 12.358316 8.863899 5.2277083 -11.65298 -0.60542065 6.743844 4.398826 8.294629 -9.581794 1.6717098 -3.7615957 4.7311416 2.1953988 -10.747273 0.0800426 9.896533 -18.568113 0.2591787 -2.562913 -5.558988 -4.7408147 20.821804 -6.8987837 -7.9055223 16.373413 -12.934861 8.310725 -35.622665 3.9748852 -14.094278 -1.3638157 -8.933441 11.483391 8.737821 7.247875 -7.4677987 -13.270349 6.14029 1.581954 25.078697 -4.139498 -14.261447 -5.272202 -2.9517126 -2.2910404 6.8166866 -7.478532 5.4330606 7.2697873 0.34173808 -1.2059507 -6.2822423 19.962112 12.605111 2.6751907 -0.008788288 2.0067453 5.839714 -6.675633 15.141357 -13.028099 -14.542471 -10.564594 8.599791 -11.386705 -3.800127 -11.004456 14.73524 1.1897013 5.658818 -10.668906 16.194038 -7.244335 -11.1870365 -4.743433 5.4773135 4.096301 3.7952027 26.755245 -5.1535425 -7.64517 15.399848 -9.231316 -8.808467 1.9941006 -10.060416 -0.76194626 17.060818 11.414593 6.0389595 -9.216817 12.452528 11.258075 16.413061 6.4966145 12.787881 -4.266837 12.275514 -10.744807 3.8723257 5.032843 5.917121 9.5528	1-[(6Z,9Z,12Z)-octadecatrienoyl]-2-[(9Z)-octadecenoyl]-snglycero-3-phosphocholine is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z)-octadecatrienoyl and (9Z)-octadecenoyl respectively. It derives from a gamma-linolenic acid and an oleic acid.
25243890	3.096666 2.793611 -1.3609998 -1.743163 -2.4752908 -4.1674833 -2.1934092 0.8149517 0.8916694 1.6189231 1.556972 -2.0328639 -1.2702569 1.7580093 -2.260746 -0.5011893 2.9270208 0.8444567 -1.2805469 3.1592433 -3.1616416 -1.132642 -3.9199133 -2.1564412 -1.9476974 -0.13821524 0.853225 4.352733 -1.0875722 -1.2730246 -0.21605948 -0.25817427 0.54239005 2.8153746 3.2708468 0.015452214 0.5521104 0.10580069 -0.8412035 1.6596234 -1.9528776 1.3619143 3.066512 1.4485067 -0.9003246 0.117907286 1.6004698 -1.1205456 -1.1296344 -0.33475375 3.0810287 -0.830965 0.86500585 0.9577131 -0.28732765 0.9383574 0.74702024 -0.49468166 -1.7490149 0.00066470355 1.5247028 -1.0691046 -1.0168856 1.8772328 -1.6902858 0.22416231 0.67417496 1.9062209 0.5695102 0.1262052 -0.24156213 1.6924621 -1.1581898 -1.6978995 0.036740735 -3.419866 -2.3756692 2.5784597 2.6578903 2.3023431 -1.8183678 -3.3217099 -0.16890046 3.2177863 1.0834682 -2.900462 0.8851225 0.841921 4.0505304 -3.235333 0.16749088 -0.39081717 -1.8495511 1.9436848 -3.1868157 2.1794355 -0.8035339 -1.02249 -0.98213565 -0.43221757 0.37029123 -3.5203013 -3.8438783 0.12622985 2.0027173 0.21614695 -2.4307694 -2.8840334 -3.1059606 3.6312397 -1.3178275 -0.32216078 1.3577478 0.31372496 3.881496 -2.5877569 0.45613262 0.3934339 3.2371643 1.9297209 1.0244915 -0.75829744 -2.2159822 -1.5948906 2.4790802 -3.310356 5.174925 2.3872519 -0.4995075 2.261702 2.3302402 0.4004153 -4.2929206 2.4405262 4.8075213 0.9717383 3.9395785 2.1125996 2.7293735 3.01098 -0.026897443 -1.0349107 0.2819847 2.3540683 2.2361636 -0.88701296 -2.1648455 5.0783653 -0.09968577 0.26629445 0.68802595 0.19770804 -2.263814 -1.1125348 0.7419261 -0.98481673 3.0894408 0.913806 1.3540106 -1.1610711 -5.0406504 -0.11175284 -4.8431497 -1.081303 -2.860914 -5.017087 6.3273563 1.4369135 -2.71209 -1.1972075 -1.128435 -0.44246042 3.0581837 0.24613357 -0.27077603 -0.8159043 0.08169575 4.0367336 -0.07922214 1.9807715 1.5450106 1.5399433 -2.492383 -0.22557685 0.8900231 -1.8310344 0.243481 0.3823311 0.49891505 1.6807469 3.5839553 2.067164 2.1758094 -0.9658992 -2.394592 1.7132261 1.5451077 -0.013052836 0.14362442 1.2473577 0.6863176 -1.7591827 1.0941322 3.4626632 1.4385253 2.629168 2.2627506 -0.4352031 0.6170174 2.9788446 1.088989 -0.8176546 -0.38061452 0.89343154 1.6274984 1.2179432 -0.5591374 -3.5284855 -1.8056607 0.32918268 2.5122201 -2.8511982 -1.6886561 0.07120588 -1.6485373 -2.4615536 -0.29853123 -1.1069083 -2.2475803 0.35842586 -0.18971801 0.27510282 1.0965425 0.5346556 0.6788405 1.2873322 1.4334917 0.6499339 0.7667701 -0.6533947 -0.5378426 -3.676334 -3.254163 0.42448008 -0.7667938 -1.6580937 1.3459594 2.656296 -1.5384992 -1.4690762 3.635129 1.939892 -0.13432623 0.21565382 -0.99776673 2.34235 2.883503 -3.4257374 0.63049936 -0.5661203 -0.9404948 -0.51877224 -1.5865111 -0.3055882 -3.2780182 -1.3753078 -0.20523664 -0.19377318 2.893055 1.0500978 0.027172625 0.021344483 1.1348344 3.4333434 3.256132 -1.1169856 0.4907624 -2.872467 -3.769961 -2.613428 -3.520255 -1.7944225 -1.3087431 -0.49374115 0.63741374 -3.136345 -2.4366517 -0.859346 2.414403 0.59988576 2.437982 -1.3954394 4.7803216 -1.508587 -0.49893385 -5.102443 0.23721531 -1.4840553 1.6492426 2.2901816	(3S,5S)-carbapenam-3-carboxylate is a monocarboxylic acid anion that is the conjugate base of (3S,5S)-carbapenam-3-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3S,5S)-carbapenam-3-carboxylic acid.
132146770	-2.5880034 3.699484 -4.8961263 -1.2908527 2.9194949 -8.007375 -6.9292397 3.3931868 -5.3859663 4.8541136 5.647914 -7.779759 1.121073 4.5164423 3.9915478 -3.0694413 0.28170392 -0.025192201 -9.849613 3.2439795 -5.6800084 -1.1817908 0.3056314 -4.840681 1.5908916 -1.6941186 -1.5171574 4.8047776 -4.9025636 -5.0209637 -3.0216165 -0.24021837 1.8647593 4.7335734 -1.9382435 4.879734 0.25169665 2.6145077 0.8401109 -0.109269805 -1.650012 2.5900347 2.3856058 -0.02695813 -4.313559 -1.8768483 8.488756 -4.6524568 -4.134931 3.3735766 5.246181 2.2938774 3.3768508 2.6309772 -2.1672075 0.50314796 -5.8280125 -4.113457 -4.7558184 -1.1654527 1.8763572 0.43393657 -0.1746588 -1.3432217 -4.3563766 3.1786656 0.51033753 1.7517743 -1.75013 3.7100716 2.631753 -0.12173554 -1.261741 1.478601 -2.1485531 -2.6861436 -4.6124477 4.545997 8.390798 7.9154882 2.9751983 -5.141068 -0.0342499 1.3472707 -2.7325766 -1.4365222 -0.38014966 0.95880663 5.8077145 -1.2183821 -0.5258994 -5.9583488 -2.7885613 1.969527 0.31312537 1.2369517 3.7755241 -4.004194 -6.549035 1.4397026 -5.5204105 -0.9521411 -6.1451063 -0.08284666 4.8764787 0.124246135 0.21801889 -4.5293818 2.4545715 2.243627 -8.121131 -1.7238054 -2.9004784 -3.479335 5.569444 -1.007418 5.709761 1.1096908 -1.4145074 7.0090303 1.4279864 -2.7769196 -5.232763 -4.685803 6.975404 -2.1070838 4.7739763 4.3300014 1.2246234 2.6944232 5.2411203 0.11604745 -4.002181 2.2601717 2.5433369 0.24276447 -0.64699435 -5.828717 0.35972688 3.1603725 -1.8346645 -0.95374197 1.1297532 1.4508973 10.533296 -2.3757803 -3.2417119 3.6834385 -5.662449 -0.26053002 9.761601 -6.8720264 -5.3595166 -0.8261228 -2.001069 -0.08171261 2.8857608 -0.93182045 0.20037088 -4.3429885 0.90879786 -2.0254564 -5.318728 0.44099456 6.256183 -3.1713643 8.803118 3.1721356 -3.8923156 -4.6553473 1.719741 -1.872885 6.3934793 -0.8415571 3.5323973 -1.5962005 6.486492 -0.13712865 -4.7194147 -0.43227643 6.091526 1.8943963 -4.0152235 -2.5360086 3.2499976 3.37672 -5.7013984 1.8615972 0.17907047 -0.8014553 8.678767 -1.079532 1.2668225 -0.46564674 -5.883337 -2.2431974 3.4746952 0.08982558 -0.97137904 -2.7693827 -1.5542605 -13.079988 2.3572736 3.6014407 2.8918216 2.944788 1.1798682 -2.284548 8.374917 4.186661 -4.012474 8.541063 2.236915 3.6238978 4.5392666 2.4297273 -1.5319856 3.0829322 -2.2567716 -4.4621253 0.16017075 -10.265495 -7.101488 -1.8274909 -5.6512575 -0.2184225 6.4970326 -2.4803848 2.7273939 -2.2360992 1.879894 10.438216 0.926897 -0.80554664 -2.9021544 2.0053205 -1.9035652 0.1238759 0.8610102 -1.427735 1.0433598 -5.1749086 -2.2324924 1.1977135 -3.8181822 -3.3223748 6.396681 -1.9380754 -3.452145 3.1823783 0.6006317 5.8408394 4.384438 0.5059748 -5.6910925 0.56111217 2.215515 -2.9446905 0.48125765 -5.7029166 0.7817078 -3.0536659 -3.6351848 4.370587 -4.9927397 -2.7327034 -1.96027 3.524372 -0.36486474 5.8626695 1.1925509 -0.7333563 0.4575365 7.520155 9.371169 -5.509993 3.6933067 4.765573 2.8186517 -0.24642122 -6.685992 -8.245067 -2.5045648 7.1183877 5.0285034 -4.509271 6.3298697 -0.46685776 4.3303146 0.07559973 3.3667865 -1.0748053 5.8981586 -2.3629153 1.5852715 -2.3018215 1.6133206 2.298107 2.0598989 2.4514468	Nitroso-dapsone is a sulfone that is a metabolite of dapsone in which one of the amino groups of dapsone has been oxidized to a nitroso group. It is a sulfone and a nitroso compound. It derives from a dapsone.
134160386	-2.655082 7.587639 3.128407 -0.7185806 2.01784 -35.582855 1.4469876 5.633025 15.349826 8.826534 8.916046 -9.895471 -15.0214405 8.688009 12.405121 -12.553974 0.08066392 -11.099518 -34.95077 18.103188 -19.323015 -20.855595 -14.190742 -9.722476 -10.768026 0.9619943 4.047228 9.437676 -8.037241 -6.411037 -4.047038 -5.03367 1.199571 18.125248 19.731012 3.7489247 -9.434317 16.585928 0.18214792 -2.120417 -13.414095 4.181761 1.3114272 7.572171 -8.118687 0.77327967 6.7646117 2.0346897 -8.980744 29.267694 12.596561 0.24989304 19.755661 9.28822 15.915693 5.568568 -11.377637 12.510569 -10.013222 -5.0563703 11.49216 -7.86502 -1.8737332 2.4321723 -14.381745 1.5134038 9.323335 7.9685707 2.8565335 -9.41996 5.1441803 0.2997383 -11.3686695 3.2559166 -5.023332 -14.804983 -28.561954 18.847763 7.380511 11.344488 -8.595602 -14.743164 -9.985131 5.4551086 5.226991 -4.777868 1.9271464 9.899837 13.106762 -0.8389249 -0.51677585 -0.53142774 -9.483717 7.8680663 -5.6285563 -3.9257421 22.926819 -3.231179 -1.7882841 0.15498388 3.1884103 0.9690752 -22.877707 3.5109234 11.868204 3.5755494 -5.5435157 -6.9446673 5.048951 5.576773 -24.95433 8.868267 7.9870906 -4.5645537 20.805542 -6.9963655 -3.159667 5.768329 10.927518 20.187496 20.798943 1.5090799 -19.62873 -15.82592 14.295307 -24.846455 27.085476 6.8138256 -12.732103 12.194797 3.0364892 0.59397256 -12.101225 23.412117 24.30957 4.7655673 17.24633 -10.0266285 18.539148 18.89796 -13.392082 -2.18973 4.234783 4.197777 36.094017 -6.114239 -12.0929365 24.636528 -11.327239 -1.3413086 15.919683 -0.69288695 -3.4823318 -4.85247 1.9829172 8.882744 23.41776 6.9210563 22.489262 -2.1490037 -23.032122 2.0954113 -16.670834 6.51116 9.0725975 -9.727215 34.94514 7.928209 -21.304893 -3.0762885 17.241537 15.255115 13.742731 -2.8803575 -4.1049376 3.0051718 22.621586 23.464472 -1.6695629 -4.8081512 -12.104191 15.455445 -15.558099 0.66038406 1.173068 0.6698519 4.3063293 -7.2248573 8.188801 1.3166157 13.428516 14.039942 8.842725 14.169791 -4.3565245 2.0809662 9.909323 2.604372 -0.86863995 -0.45806384 -5.957102 -14.560832 16.297579 25.893032 9.252633 4.0212026 -2.4498985 3.936606 3.5948522 18.098383 -5.8572063 -3.975627 -13.245438 -2.326927 -2.552665 8.45118 -1.8262286 -6.3158154 0.057957165 -8.244608 -7.95165 -3.7055554 -7.977247 13.3330765 -4.307318 -19.76848 -8.533977 7.6250663 7.705029 7.346297 -0.93666595 13.044906 3.6025953 6.1011415 -1.3972806 1.7918916 17.570425 -1.7481072 -20.060402 -9.043142 -0.6928447 -6.0750074 -3.5917616 -3.1703908 7.55076 5.0671034 12.939906 -11.87359 -5.9494863 -4.2693996 3.2202573 8.229159 -4.397556 7.323539 -0.20623913 10.119225 1.488114 -21.95616 -5.032158 3.4727926 -3.9843917 -9.671326 8.358674 1.626001 1.5679481 -11.103393 5.7908463 12.932399 12.649045 4.445425 3.5936441 -1.4555209 4.6795497 13.004361 26.771465 14.252235 3.3230596 -11.629627 14.360379 4.510439 -4.45415 -7.3535705 -2.3229136 6.3604283 24.725698 -18.440561 0.33059254 -6.9682484 22.332382 6.437791 19.837288 -12.554826 26.43043 -4.2006593 4.0152287 -20.663286 -7.1329165 -4.8967156 17.967482 5.9952345	Heparan sulfate alpha-D-N-sulfoglucosamine polyanion is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide N-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an ionic polymer and an organic sulfamate oxoanion.
440117	2.4413652 10.07324 1.6855291 0.058086697 0.37297392 -11.779377 1.8767104 3.5941641 5.902023 4.2202005 4.6865377 -3.8418472 -2.7634978 5.240824 1.5862839 -1.4292006 4.6678977 -1.0441406 -14.786277 7.7966585 -4.4712753 -10.067985 -9.400994 -1.0818503 -8.190852 2.0033112 0.18434137 5.3606877 -1.2120789 -3.7884707 -0.6141179 0.4709405 2.2119582 4.590617 9.492148 1.130003 0.0015332922 6.994729 -1.2406758 -2.4466634 -6.402604 4.368089 -1.021637 -3.7289908 -5.7035108 0.8947651 1.9867551 0.82078564 -1.3744141 3.9751725 6.044682 -2.163067 4.1721745 2.2015996 7.6918845 0.37069705 -3.7358341 2.9527152 -4.923501 -3.981252 3.9846342 -5.0634384 3.573551 10.155402 -2.078076 0.2443498 0.8594611 1.0978827 3.2722738 -1.4008942 -1.0762976 3.8512032 -8.117041 4.4513464 3.254119 0.63518834 -7.071189 7.0455065 -0.55766314 2.4446843 -1.1333874 -3.334162 -2.2015538 0.4442008 -2.2854915 -1.6875491 8.278789 1.6815095 7.0333924 -2.7133214 -0.5138129 -0.6207879 1.708803 -0.42539012 -2.735273 1.3163819 8.538507 -0.29999375 2.7070289 -0.71063906 6.794988 2.452515 -8.928596 -1.4404594 1.6759354 -0.3484483 2.109322 -0.6153084 2.8031034 5.84235 -5.000323 0.16781148 1.429557 -0.541518 9.394926 -3.084802 -2.3709164 -1.4278772 4.2669225 4.0910373 5.1586714 1.7931236 -13.021361 0.6462496 3.0394886 -8.825038 8.384683 6.6007805 -3.330885 7.3434005 1.7424419 3.6345394 -7.7546697 8.037365 14.512226 0.68619555 7.8740354 -0.17207323 10.345421 6.628486 -0.82896537 0.6700295 -0.40959436 2.5911446 10.732754 -7.5646005 -4.3979697 10.5797 -7.4950247 2.6435533 6.7445354 2.5853379 -10.29501 0.6973587 -1.1394047 5.990423 10.454473 8.618132 10.013582 -3.908738 -6.7427917 0.6336732 -8.52771 -1.7440293 1.459278 -3.313231 16.423702 2.3640282 -7.427393 -1.1379585 5.5770283 7.4164367 5.9770947 -2.9360368 -3.4646544 -0.5971077 9.968181 4.3079386 1.9543478 1.0199487 -5.397746 -0.49048698 -6.224827 -0.23408282 4.3208804 0.5859956 3.5661457 -3.1067357 0.94701445 -2.1904683 4.277867 6.0432525 2.7309258 -0.69412017 0.92098683 5.0290747 5.0266414 -0.8991995 -3.4665036 0.1493147 -3.9336567 -2.1018066 6.1389923 6.6346955 5.0616307 1.7496674 0.2810453 1.2479292 3.5594857 7.7152877 2.3674037 -0.9346407 -4.03312 -3.1436021 -1.5363916 2.3412118 -1.8142569 4.4485364 8.047542 -0.59520745 -4.135988 -3.707653 -0.49705777 6.0080104 -2.51199 -6.679791 -5.170564 1.8496783 1.2955691 0.46961302 1.2169752 2.5705602 -0.46486023 3.2624094 -3.5439806 -1.8935232 5.9783993 -1.5385768 -5.954369 -4.073819 -0.6361687 0.28401047 -2.330724 -0.8546626 6.190883 -1.3147866 -3.404541 -3.232898 1.1789683 -2.1376355 2.1161113 0.7939753 -2.0679703 2.4282591 1.9447105 4.3602686 -1.9239805 -8.041385 -2.7238626 3.0419037 -4.0069394 -2.302863 1.3624597 0.040962726 3.786251 -3.4897258 4.4153934 -1.7790229 1.2829022 -3.8021262 1.3482347 2.3081 2.037339 -4.8146105 9.003572 9.177841 -1.6527482 -7.3350487 0.78595 2.6035442 3.0827625 -5.020362 -4.5137587 0.2965769 3.140131 -7.453884 -0.993353 -2.5962875 5.069683 0.7406758 2.7590427 -6.538621 8.545703 -1.873854 0.48505196 -6.1574664 -3.209035 1.3360245 6.561195 5.202185	D-tagatofuranose 1,6-bisphosphate is the furanose form of D-tagatose 1,6-bisphosphate. It derives from a D-tagatofuranose. It is a conjugate acid of a D-tagatofuranose 1,6-bisphosphate(4-).
135409642	-0.14599536 12.823882 -5.486345 -6.9206653 0.42062363 -6.6290913 -14.802899 8.97443 -3.4498081 3.302189 11.178217 -12.858916 1.6858263 17.806423 4.8557444 -8.298334 6.3866167 3.8692756 -19.077145 7.0391235 -7.684978 -2.6981406 -2.9669018 -11.345395 -3.438165 -3.2685246 -3.2737603 11.787029 -6.469563 -9.880552 -0.8522432 -0.5212887 5.2881074 8.106754 3.7713757 9.266484 4.1732917 4.865685 1.6042892 -2.1723177 -1.852107 5.011851 1.8618476 -9.582044 -4.3083467 -4.4223375 13.730391 -6.131062 -0.06010221 5.073348 12.946788 -0.043461945 4.7486305 9.440573 -3.1526155 -3.090802 -4.645008 -12.361868 -8.880895 0.08048938 -3.7780595 -2.8483765 -2.719781 6.0248556 -2.1493614 4.9078546 -0.88279456 2.6762133 -0.94966763 7.239499 0.97393084 0.073351204 -4.5860567 0.53643095 -4.785458 -1.3194966 -9.472315 15.787908 13.0929 14.494206 0.3325476 -7.9397864 6.287444 3.3431253 -3.9104664 -0.10712423 3.2326553 -0.5539404 16.545107 -8.603222 -5.5651493 -10.111229 0.44643757 -0.59119487 1.0399058 2.7095165 2.2117674 -1.9070799 -6.005911 3.0949965 -5.591576 -8.14348 -10.570541 -4.5043745 7.2983165 2.895631 4.8018813 -6.8302674 0.91239685 4.7561913 -5.5950074 -4.633615 -9.776119 -5.0286427 13.146585 -6.0865054 3.8686514 1.6888084 5.267185 12.277151 6.180818 -2.2290432 -13.534862 -4.242822 14.784837 -12.850841 13.467937 10.01919 1.3983184 4.946996 11.711572 0.19811141 -15.330218 8.010608 16.9507 7.2342033 -1.7686335 -6.6529164 5.791186 13.699526 -3.6071572 -3.0345254 -2.7537448 8.982915 17.925652 -11.188486 -4.4883404 7.934109 -12.98136 1.0944998 16.100485 -5.9806776 -22.36651 3.2155488 -5.0758734 -2.1693099 8.113445 4.5427346 3.4514582 -15.016417 -3.560319 -0.4496147 -11.814149 -4.9715085 12.721645 -8.116856 20.996609 8.495936 -6.375095 -3.1349812 1.7923683 -1.3004205 12.776864 -3.024904 4.5796027 -5.294452 9.983757 0.6703371 -7.0650287 2.5644758 10.86135 -2.9544923 -9.209727 -3.2119226 6.834914 -0.11461024 -10.608955 9.225528 -1.747115 -1.1341916 13.505308 -1.6735309 -1.9999046 -3.822938 -7.70209 -5.3559427 2.54266 -2.4942346 -1.4312078 -1.1138082 0.16344604 -15.759228 -0.29184103 7.983036 -0.010174651 4.411345 1.1724843 -5.515716 12.45605 5.212796 -3.3891106 13.616834 7.73302 5.91056 9.358153 5.3125887 -2.5621076 8.352615 -2.469181 -3.8544004 2.9844875 -19.50367 -13.140679 -5.5218763 -16.693392 0.61904246 14.89122 -9.464597 4.2110343 -8.983054 2.8177798 16.295847 5.130741 -6.262728 -4.853773 1.0818416 0.73698884 2.678665 3.0113442 -0.7394328 2.448174 -14.332792 -9.951095 0.39406598 0.6093655 -6.2801585 12.280551 1.5773435 -7.941882 4.1827216 5.975574 8.171782 11.2483635 -3.6461718 -8.001349 -0.3543144 6.9289184 -10.111638 0.56403625 -15.538949 0.21474138 -5.0294223 -13.081807 8.170001 -10.6536665 -1.1552755 -5.7794657 1.9247365 1.7750671 9.131368 5.720125 -2.7460299 3.5710478 13.826165 20.950922 -6.689351 6.5217366 6.0026374 1.5348144 -1.5952152 -12.7246 -13.682849 -8.155407 13.851799 7.9298363 -3.3142352 6.2070003 -3.0438712 9.535123 -0.25394213 2.3955157 3.3810346 14.49917 -6.4277554 7.528549 -7.5700636 2.6906953 2.6656775 -1.8987749 7.8821926	Azilsartan medoxomil is a carboxylic ester obtained by formal condensation of the carboxy group of azilsartan with the hydroxy group of 4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one. A prodrug for azilsartan, it is used for treatment of hypertension. It has a role as a prodrug, an angiotensin receptor antagonist and an antihypertensive agent. It is a member of benzimidazoles, a dioxolane, a cyclic carbonate ester, a 1,2,4-oxadiazole, an aromatic ether and a carboxylic ester. It derives from an azilsartan. It is a conjugate acid of an azilsartan medoxomil(1-).
45266540	6.878332 18.570599 6.3236537 -7.5386443 5.4100447 -24.012001 -3.534787 15.586962 6.41924 13.274639 16.04371 -12.370706 -1.9999715 6.6729507 5.809842 -10.718746 5.543707 -1.8987535 -30.3683 11.5601015 -20.311844 -19.176825 -18.773499 -15.570564 -16.257797 6.5234075 4.6848693 16.85546 -7.6128683 -15.517095 -1.7474928 -2.8294904 2.438295 14.585194 17.771654 8.354841 3.9948084 18.438433 0.62069374 5.540809 -13.587307 1.0407043 -3.5015688 -8.176932 -16.411953 1.5589124 8.613296 -0.6499891 -4.005759 7.4738793 22.629274 -1.6757851 13.295253 10.591717 18.987873 -4.5722737 3.0495121 -2.5007448 -9.084147 -11.625942 6.0993667 -10.798768 8.814341 11.391848 -4.834585 0.05936247 8.621917 1.4973563 5.315072 2.7097557 1.7408613 8.356269 -19.97033 6.4195857 -2.5260081 1.6454871 -19.658869 6.329294 6.2791767 6.1932445 -8.749201 -11.650482 -2.361454 6.912247 3.7564428 -2.9327445 11.745282 8.66377 14.311493 -7.4374595 -4.927502 -0.84441406 5.9526153 4.410585 -8.47592 0.7469131 15.695768 -2.4148307 4.714661 2.2556822 9.726059 7.462044 -10.575895 -2.1110697 -3.1996613 -4.321352 -0.07640733 -3.081375 7.813006 21.205793 -17.700666 -5.6267514 -12.254529 -1.8519088 15.611856 0.40650463 -2.076845 0.20657119 12.9868965 12.41026 18.08694 -3.6043038 -23.555882 -1.2748146 11.01337 -22.577372 28.616968 15.593666 -1.7153102 20.385796 12.502308 0.58636224 -18.220713 19.072691 24.205248 2.7705078 7.149173 -0.29662567 27.218237 15.828512 -0.3405847 -6.8977394 2.8207567 16.91417 26.631676 -22.692745 -3.8253734 25.287128 -21.132292 2.6369338 14.291634 1.5161139 -22.441225 1.240319 -4.5107155 4.45356 18.013374 19.386086 21.727219 -10.876915 -14.0088215 2.790782 -19.356337 -11.458895 8.218423 -12.912322 26.559082 11.929553 -19.087059 -1.0059193 6.774119 12.359666 11.732392 -6.6495166 1.6087606 -7.246292 23.374208 11.073346 1.5556043 -5.9413733 2.4811103 -1.1012592 -7.997238 -2.931389 10.650032 0.25896156 -4.3775287 -2.2033157 3.04083 -0.9405819 15.065867 12.742448 3.35064 -3.0399222 -8.062643 3.8917482 3.6210034 -3.2714026 -3.2789302 -1.8752599 -10.53033 -11.277255 10.649906 17.879725 1.8578433 4.081366 3.5954027 -2.5298247 13.234466 13.658393 2.6750803 2.3911319 -0.37280485 3.5719836 -0.12857586 11.297974 -4.3875318 6.706729 12.884796 0.9431299 -1.9757956 -6.6870627 -9.76215 7.366827 -15.623184 -10.063004 -3.3984563 0.89777714 0.6758168 -2.3877597 -1.1542137 13.342426 -6.4205403 -6.9954863 1.9420291 2.0138018 17.616018 -5.3712354 -2.4951608 -4.8623514 8.53756 1.1058364 -2.127987 -7.3085933 12.563247 -2.1662662 3.238412 -5.423902 -3.7344718 -1.831828 14.196864 8.076909 5.8562093 -0.51717615 -3.1879337 8.077977 4.787501 -18.450302 -3.7996573 -4.6238956 -0.81367666 -9.263842 -2.1129653 -3.5223095 6.3424735 -3.2933228 5.2927747 4.9604955 9.531222 -6.803313 -0.3949721 6.789082 15.276238 1.1623411 22.300367 3.759877 -1.0751123 -13.291812 -0.36958814 3.884956 1.3163505 -6.2812414 -8.700531 0.10937175 12.96171 -9.415444 0.31259608 -7.6337028 7.968846 -5.5628657 18.090544 0.32503814 14.3442 -6.7781267 3.8507822 -17.353539 -3.005542 9.022665 6.5967164 8.233482	Acetoacetyl-CoA(4-) is a 3-oxoacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of acetoacetyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetoacetyl-CoA.
40490679	2.034095 7.6362004 1.4288325 -5.110258 -2.8918264 -5.967177 -5.4490237 2.8089707 -8.245498 6.4508247 9.638639 -7.8843517 3.1461968 1.8876523 1.1634908 -3.0741174 3.0382035 4.2890453 -12.225142 2.4809766 -3.5421062 -3.674024 0.12443493 -10.077528 -4.9036937 6.2782536 2.4986129 10.374152 -5.496049 -7.6006727 -0.20620908 -5.748754 -3.1335633 5.7611628 10.933349 7.654935 -1.5534575 9.551846 -2.1111305 6.3652587 -0.16066165 -7.400461 -1.5917804 -1.9893192 -9.033626 2.7576523 -0.38319796 3.024161 -2.6194556 5.711449 7.6537147 5.0118017 6.8645935 6.5026608 3.2994578 -4.764043 0.34434894 1.4256582 0.17753324 -4.839523 0.08451575 -10.424904 1.0988023 12.060604 2.1442842 0.34313303 2.9332125 -0.4971391 3.2268565 -6.6547456 3.9892368 0.5008538 -5.2116346 2.230178 -1.7425615 2.7729619 -3.341944 7.5443296 3.9518538 1.8390671 -4.7155476 -0.9387094 2.7805045 9.3119135 2.6985497 -2.7717917 0.5868172 1.2421273 11.118649 -6.6411433 2.0941603 1.8206027 7.0187387 -1.6205795 -0.19720244 2.0050454 -0.4211845 0.96494794 0.9226006 3.3926878 4.5903645 1.2402554 -6.404789 -3.1883762 -5.8648067 3.4264321 -2.0811136 3.0395446 3.5469844 6.441353 -4.5967197 0.09020968 -11.004105 -4.8115673 -0.37091985 0.8038998 -6.43888 6.9238544 5.9885864 9.492489 10.893095 2.3276904 -0.053948533 1.0568198 6.652781 -14.606971 8.246194 13.297014 -5.038729 8.515586 10.140775 -4.914375 -4.9888396 2.459788 8.360527 -4.8113036 1.8787591 0.76216257 13.571459 2.434544 -4.075291 0.098037004 2.1706712 5.6188045 9.406614 -15.190011 -3.5252185 8.2957735 -7.4455485 0.06903372 -0.93454033 -2.1100607 -11.661444 3.3190217 -1.1049051 1.8938845 2.2540498 9.218149 14.044903 -2.9680233 -10.95931 5.063347 -1.601118 -6.099875 7.4863806 1.1341888 4.7445836 7.7708073 -2.92801 6.6825905 0.8404598 8.900938 0.094168395 1.691442 -2.0941572 2.5357382 13.010568 5.599149 -7.4232283 -7.8108177 0.1644232 1.041253 -6.4924936 1.6893592 7.891917 2.6776736 -3.2769284 -1.3300503 5.2331347 7.3829184 2.6362925 11.135689 0.31607968 -3.1544652 3.2239344 5.4296474 5.3686333 4.6969576 4.542242 1.2824944 -1.086926 2.5343678 3.2296243 0.35222608 4.0605316 -4.817294 -0.08762793 -3.7296305 3.1049843 -1.6996676 -0.7884 1.9154829 6.163262 -7.5672603 3.58172 -1.9497956 -1.7577436 -5.176424 7.626151 -4.6885724 -3.525137 8.044568 -4.6148233 5.0886164 -15.624365 3.8016083 -7.375272 0.54282343 -5.774085 6.373197 4.1410704 1.5366898 -1.9427139 -4.2180347 3.7837095 -1.68595 9.382106 -2.123889 -7.826865 -5.617222 -2.5049665 -1.8911828 1.9921377 -2.7863946 3.120967 3.803699 -2.4911766 -1.1516775 -4.654783 9.97476 9.066215 1.4768099 -1.0656272 4.2880287 2.8943095 -5.1990952 9.115795 -3.5361314 -8.103635 -3.9128976 4.7557526 -5.4734325 -3.3828757 -3.9137268 1.9679196 2.9870017 6.481783 -4.388084 8.574147 -3.941799 -3.5022151 -2.0303707 -1.6222146 1.8812859 1.3531846 12.353394 -2.4892163 -0.750327 6.340438 -4.2335324 -6.9686003 5.600909 -2.02635 1.1643032 8.925237 5.7237873 -0.17576009 -2.8857782 8.5461645 7.0023327 6.0642467 0.66386366 6.889522 -3.8075335 2.5335336 -3.80313 1.6110975 1.6382616 2.4259315 3.190384	(5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid in which the two stereocentres at positions 8 and 9 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid.
44224028	-4.9624577 8.269562 -3.7873769 -9.032363 4.322367 -10.99282 -11.957298 7.928493 -6.956285 3.4823132 7.9054527 -6.2292647 4.04914 4.013706 7.061868 -3.104315 2.782067 2.490652 -11.411745 6.4140635 -9.191335 -2.621393 0.103110604 -9.848089 1.1274532 -0.9808617 -0.16816968 9.981921 -5.399478 -11.0122175 -0.761357 -3.3393943 5.704626 5.633042 -3.5223987 8.025575 7.918275 4.7484574 2.3338873 2.2930582 -6.925788 5.1453204 2.4388661 -4.1859055 -4.051137 -4.9137945 12.016893 -7.1679225 -3.7880697 5.6180415 11.741655 0.24502799 7.7776756 4.9287543 -1.490975 -2.7560833 -2.9939394 -4.6438656 -8.477696 -0.16827062 2.6546142 -2.274486 2.3603537 2.0125291 -3.9282746 4.38477 0.80886817 -1.4776689 -0.84208435 3.0185175 0.055185974 5.883428 -7.564598 1.2399815 -7.87256 3.4391503 -9.311596 3.1193461 7.593226 12.346236 1.5613104 -4.1921344 1.8450956 2.3142257 -2.439594 -2.8975582 2.3001192 -3.7852037 10.440703 -0.317968 -6.692386 -7.992759 -3.620484 5.148443 2.1578007 0.027840676 0.8039072 -0.4834063 -12.163152 -2.0498328 -4.890783 -3.260275 -6.853521 -7.026954 3.3956354 -1.163748 -1.0206268 -9.491855 -0.53126717 5.4320855 -4.8321786 -9.019178 -6.2915196 -2.918197 7.0555005 -5.9300275 7.8263907 7.1353183 2.224409 9.381876 2.5090199 -7.5403614 -5.6289577 -2.0899775 14.775419 -8.457437 12.577906 10.497886 3.130343 1.0505134 9.156005 3.1504388 -13.336925 5.4228907 9.63501 4.62631 -7.0990787 -12.196606 4.7492266 10.068636 -0.21458568 -1.4998311 0.7382852 4.577945 12.378955 -15.689902 -2.4358425 2.0479655 -13.127889 2.2550173 15.473396 -6.6333885 -15.390321 2.080667 0.0022506863 -4.278394 4.622408 -2.616191 3.0509136 -12.658588 -2.2866457 -1.9793409 -8.025274 -4.2308316 7.0355363 -10.751461 16.00904 4.604608 -6.2007585 -7.3470645 -3.979034 -7.7620525 11.265326 -1.118377 6.278539 -8.535624 5.015455 1.0936078 -8.314671 -1.8433131 12.377778 -2.0409615 -6.2826853 0.6503147 8.919338 1.7556888 -12.024476 6.773713 -5.2955465 2.1442223 17.980387 -4.833581 -1.1866829 -3.5917535 -8.364165 -6.252211 4.5535183 -0.056450825 0.7481251 -4.8716736 1.4694656 -16.403385 1.4221487 5.224055 -4.647172 6.9318914 4.217267 0.54372734 11.476313 7.7864065 0.22389865 12.732367 5.2395205 5.234395 9.064516 2.492999 -7.4412265 4.745277 -1.9427146 -1.3173318 6.596422 -12.30586 -15.967418 -5.037641 -8.698638 5.586493 11.348393 -5.896674 1.3865726 -5.2820663 -4.7604856 13.502956 1.6242034 -6.226404 -1.8943558 6.7092805 -4.6917176 1.2860385 4.416514 0.012353882 2.8478487 -6.0621686 -8.680176 -0.53254724 -0.0072833598 -4.20503 11.136806 2.0907 -9.016451 3.1710465 6.8921623 9.984571 9.520837 -2.1297188 -11.413392 2.82749 8.456346 -4.889204 1.1588705 -9.539267 -1.7725931 -3.679533 -6.3934464 6.601362 -10.232997 -1.9311284 -5.4486327 2.9913166 3.1226356 5.454471 1.7455823 -1.931939 6.129369 14.864851 16.606396 -12.035406 4.1338077 8.363747 -1.1143707 3.4861095 -11.327792 -10.179266 -4.1911993 11.853543 8.665501 -5.237826 6.5308275 -3.9370048 3.230137 -5.5355697 8.852325 2.0611167 7.3884497 -5.228479 1.8191247 -7.0425777 3.369515 0.89712 1.9089011 6.41369	N,N',N''-tris(3-pyridyl)benzene-1,3,5-tricarboxamide is a tricarboxylic acid triamide resulting from the formal condensation of the each carboxy group or benzene-1,3,5-tricarboxylic acid with the primary amino group of a molecule of 3-aminopyridine. It is a tricarboxylic acid triamide and a secondary carboxamide. It derives from a benzene-1,3,5-tricarboxylic acid.
581481	-2.857839 4.6783166 -5.2618546 3.2986329 -4.1155024 -0.45226428 0.019421473 -0.3709826 3.8191657 -0.7861405 -1.643094 -3.129135 0.3134846 5.606627 -1.6564865 -0.8476493 4.2584867 3.531814 -6.1149263 1.3418131 -1.6285144 -5.2641377 -0.27631158 0.5516664 -3.4079118 0.29896957 -1.6061822 1.7343341 -1.951638 -4.6396275 -2.3442297 -2.6577322 2.4709964 6.854317 4.1702075 2.5755668 -2.6848955 -0.33931747 -4.688278 -0.4452755 3.199702 2.6194065 1.0839739 -4.9399176 -4.5575576 -2.329402 -0.6196842 5.2799883 -0.25039238 -0.17512941 4.2067294 -3.0616698 2.2743802 4.521738 -2.2643044 0.072365485 -0.06599791 -2.2750053 -1.2034711 0.24206975 1.4698722 1.0290167 -1.371547 4.18435 -4.3834605 -1.4740605 3.5419898 8.759681 -1.051806 -2.0123992 -2.407667 2.897876 -4.282289 -4.8946733 3.0838275 -5.033652 -2.478426 5.2008924 5.404406 7.596564 3.1893177 -3.7229428 2.0249982 7.6025066 -1.112226 -0.44215575 2.9255726 -0.43180987 4.1993594 -4.073622 -0.66527915 0.32205665 -0.4122048 1.3974504 -3.9782262 6.14181 1.6219964 1.4881613 -3.3133762 -2.5011744 -2.6981814 -4.7434263 -5.036775 -0.22086772 7.856356 0.33938718 3.1431384 -4.8090515 -3.453207 6.5648594 -2.875652 -2.9919295 -3.2531273 -2.0200205 5.759121 -0.28331387 2.6798968 -3.927349 2.9520266 4.8269777 2.6522884 -2.0197287 -9.055257 -3.5898328 8.166609 -7.122862 9.478147 -0.1641266 3.0261817 8.0867 4.503279 -3.839426 -3.8068008 1.5533855 10.931149 1.7641865 4.478753 1.1792121 4.059718 8.833111 -0.79538494 -2.712828 -1.3745854 3.5304804 5.8178005 1.4373438 -4.5886416 4.845287 -2.0595284 -2.3008282 0.25737357 1.0216056 -13.382087 -0.26023445 1.2050836 -4.2945886 7.7234893 0.99586356 2.0678828 -6.339338 -0.2803992 2.6713727 -8.139553 0.7676371 -0.19014834 -2.6409078 7.7327633 3.5846112 -7.0023317 -5.7823706 -1.3725216 3.5255117 3.557639 -2.647817 -0.35280627 -4.22546 1.9539689 5.8500576 1.0856123 5.4213157 -2.0515482 -0.80579644 -3.9057014 -3.2411013 3.4704115 -5.056371 -4.4410076 6.8379707 5.1317177 -1.4126966 6.706318 5.1425614 1.0467676 -2.9975433 -0.638268 1.1591718 7.089255 -0.59058434 -1.3500636 0.32695132 -1.5974693 -5.0215154 3.2495875 7.1552753 0.81946754 3.3282275 4.4251957 -5.25191 2.9775932 1.2604501 3.4272404 4.5335073 2.73886 -2.1410656 6.4816465 -0.42497474 0.14046082 0.692245 -2.6771712 0.45387238 3.7743459 -9.583145 -2.2442992 -2.4815035 -7.0686054 -5.9294395 1.2959235 -2.7419233 0.05136407 -2.677967 0.91460323 4.371491 2.4426131 -1.6195407 -0.5887249 -1.3539512 3.9520266 0.03169767 1.7063001 -3.8760858 1.3872725 -4.3917913 -4.6485543 1.6579198 -2.248413 -5.6571884 2.6167307 2.4619539 -0.84397995 -1.3553612 7.5165505 1.6923043 -4.8098755 0.59100264 -2.077547 4.1981206 4.221621 -3.8588495 0.83164805 -1.884678 -1.7505733 -2.931698 -8.21199 1.8199676 -4.9814363 -2.3682995 1.251704 0.84095395 3.0053315 -0.2340498 3.5201354 -1.889199 -2.1994164 7.1202803 2.407086 -1.1605643 3.45289 3.5960324 -1.3611546 -5.8496475 -7.3112116 -3.9948454 -3.0945604 3.6855261 5.0511165 -3.5984535 -5.670819 3.851871 6.602414 1.2571583 0.97469985 -2.9161143 9.74216 -0.2630586 0.17092796 -4.4755425 4.706228 -3.6218 0.8842705 3.2335246	4a,4b-dimethylhexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone is a member of the class of cyclobutadipyrimidines that is hexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone carrying two additional methyl substituents at positions 4a and 4b. It has a role as a Mycoplasma genitalium metabolite.
92136103	0.24304155 1.175738 -0.7224211 -5.3316426 -0.142618 -5.206198 -2.1766531 3.450492 -3.609859 2.6037796 6.5125155 -6.892584 1.0115128 -0.29920208 0.46355945 -4.2522197 -0.6940394 0.5872905 -7.54234 2.1726472 -5.4209003 -2.7230074 -0.9409479 -7.597485 -2.3514435 1.6983625 2.605355 7.5426826 -5.706908 -4.019858 0.033284068 -3.0370593 -2.0793424 6.265729 5.7887483 5.456448 -2.1181843 6.88809 -1.7670157 3.1728704 0.45888686 -3.9692066 -0.7708654 -0.49102813 -7.053816 -0.29313007 1.2786019 -0.23100495 -1.460067 5.695425 4.707828 2.9814177 4.24858 3.771502 1.1215206 -2.1327252 -0.5361257 0.84832954 -0.9389388 -3.6179602 0.14731774 -4.6989055 1.8978384 6.5004306 -1.2923174 2.146197 2.228267 1.6413122 2.3918278 -2.1822987 1.6587571 0.26696602 -5.2307243 1.6316626 -3.4114616 -1.1129687 -4.8418045 5.3342967 4.489956 6.178216 -3.7038674 -0.5107108 -1.3684142 6.674661 1.6856692 -2.392077 -1.9184656 1.2205243 8.873543 -3.0332015 -0.7515261 2.013108 1.2183053 1.4422358 -0.9904156 0.7237606 2.2752068 -0.849159 -0.26270294 5.1382103 0.9323779 1.6447154 -4.4545217 0.6576967 -3.061345 2.3309925 -1.6862625 -1.5368305 1.4033324 5.093974 -6.675328 0.78813076 -5.800266 -2.4723299 0.31740752 -0.45502812 -0.28723398 5.1265874 1.1292293 9.212834 6.8100796 1.1807204 -1.4256667 -1.5442244 3.1851666 -8.730231 7.946262 6.0385413 -1.0980837 4.273401 8.634864 -5.373193 -4.135097 4.682194 2.7507527 -3.3314142 2.8313277 -0.064199984 8.626194 2.3587224 -4.4080186 -0.33556974 -0.17742638 2.5076704 6.922063 -9.723996 -4.813713 6.607627 -4.8317924 -1.6946026 0.9228008 -2.5550385 -3.1061234 1.9473584 -0.6688797 -0.897928 1.1429908 3.5520086 7.5841007 -1.7652587 -5.6328964 1.6194767 -3.8721437 -3.2484503 4.1221604 -1.1988983 3.6314464 6.3161693 -4.3716893 1.0320122 1.5842282 6.081353 0.27727973 1.7914526 -1.7430032 -1.3218652 7.6974187 5.0620584 -7.615896 -8.198055 2.294057 2.668089 -2.6019876 1.918973 3.9841459 3.862375 -2.499583 1.9431427 2.0467293 5.801363 3.9321816 7.678422 0.5572058 -1.1994405 0.82795525 -0.64035463 3.5936868 3.2223225 3.2063828 0.88098544 -3.234324 -2.391136 3.4305828 4.289628 -0.03618805 -2.2624295 1.4061227 0.12213616 2.6160045 1.4731433 -3.3080957 -0.010828566 1.5317038 -3.734871 1.6883045 -0.20851296 -2.564216 -1.7494675 1.1588107 -1.0692427 -2.718391 3.3513331 -5.8051677 1.8029736 -8.694377 1.4571655 -1.60471 1.4453442 -2.9721103 5.608923 0.10548765 4.3547463 -3.7088494 -2.445218 1.5662897 0.13660511 5.052903 -0.8508847 -3.6132689 -1.0136801 -1.4924337 -0.36243588 1.7657207 -1.9102255 0.24310751 3.0423405 2.4426196 -1.4552395 -3.943691 3.5809553 3.3153005 0.93540245 1.2528567 1.9273689 -2.5286796 -2.6149619 4.2239223 -2.8900466 -1.9664818 -1.9199892 2.0920646 -3.492867 -1.1584395 -0.27572173 1.8146805 0.67535347 2.1233027 -0.085268706 4.1137567 -0.42247355 -1.6058234 -4.861227 0.24845943 4.349515 2.2582 2.977442 -0.31234324 0.7402684 4.6514926 -3.2858524 -7.420791 0.9945722 -2.3992565 1.9542353 6.816497 1.2269877 1.7585189 -0.27829581 5.4484396 3.7343385 7.0762925 -0.014324956 3.783966 -2.8176358 -0.4046519 -4.9962993 0.83935016 1.186409 2.487803 2.7961357	(Z)-11-methyl-N-(methylsulfonyl)dodec-2-enamide is an N-sulfonylcarboxamide that is (Z)-11-methyldodec-2-enamide in which one of the hydrogens attached to the nitrogen is replaced by a methanesulfonyl (mesyl) group. It derives from a methanesulfonic acid.
23615346	1.4215858 6.5736623 1.4842801 -0.980689 -1.648829 -6.086793 -1.8198006 3.8581252 -0.9111678 3.432623 5.6451216 -3.8291583 -0.9653066 2.5081067 0.33381486 -2.0564973 0.19966698 0.2679552 -7.4056826 2.5012796 -5.5426836 -4.6502457 -3.6299102 -2.766527 -4.712299 2.44595 0.88604254 3.4860294 -2.6218956 -4.591908 -1.2607864 -2.6798694 -1.4892684 3.0714257 5.623138 4.053269 0.3316052 4.0431666 -2.4027026 1.3497564 -3.0439458 -1.4958816 -1.2950495 -2.3768177 -3.7802205 2.8955765 2.566515 0.4189544 -2.3158798 1.420364 6.2259636 -0.07595029 3.7877784 2.0617676 4.09225 -1.0787202 0.42156756 -0.03456124 -3.419263 -2.4000409 1.0711778 -3.8744307 2.5704567 3.9553604 -0.15288998 0.7121035 3.0418234 -0.023546271 1.7228174 -1.798628 1.4403361 3.352819 -3.7552829 0.98377347 -1.5829691 1.0675236 -4.118218 1.9168487 1.2056336 1.6278741 -2.1627154 -3.6068575 0.35683772 0.36335152 0.3524983 -2.3026347 4.2394695 2.7368355 4.3552723 -0.38296396 -0.5922349 -0.5754683 1.6488093 -0.8064683 -1.3148788 3.296271 3.1933603 -0.4051293 0.6632416 0.020513058 3.952718 1.5695523 -3.378544 -2.9521694 -2.351177 -2.7344234 -1.439054 0.94667566 2.1797097 2.3298166 -3.8563685 -3.4703317 -3.7940104 -0.5730001 3.6992216 0.8485913 -2.502797 -0.13844676 2.9095554 2.6522887 4.676587 1.2307731 -6.3180566 0.32044798 2.0103843 -4.410547 5.312235 6.0819316 -1.4016316 2.952668 3.4366457 1.1984799 -3.6709373 2.3045423 4.6756763 -1.09621 2.4499934 -0.593971 6.9876137 1.090964 -0.39565372 -1.0065296 -0.3905232 3.7171357 5.526457 -5.1773987 0.83996356 5.2649865 -2.6511188 0.5610338 2.1367552 0.7682311 -6.907371 -1.076286 1.2591004 1.5679384 3.3520095 4.5904484 5.386713 -1.3071284 -3.721071 2.9150758 -2.30911 -2.7838461 2.4439657 -1.471389 4.073919 0.6472875 -3.5012162 2.083979 1.7336657 5.8824263 1.5001715 -2.4165037 -2.1754758 -0.5017294 6.7016163 3.850543 1.5546273 -4.118793 -1.3699554 0.1492387 -4.014002 0.3155145 1.5911583 -0.73350686 0.8510523 -0.37754825 2.949957 1.4969674 1.748442 5.642991 1.0955727 -1.1050276 -0.73079354 1.7738936 2.358376 0.8985283 -2.1965556 -0.74185437 -3.4738579 -0.22437927 3.7172768 2.4421923 3.4295344 1.2483219 -0.74119055 0.7069621 3.1006398 1.9941247 1.5721076 -0.7542514 0.48416954 -0.5914827 -1.5785246 0.10097158 0.03275373 1.0069416 5.35596 -1.1603187 -2.1734147 0.107512444 -0.9035689 2.6104488 -3.8831637 -1.6285796 -1.856086 0.45741886 -2.9682477 1.6141869 -0.079446435 2.2992775 -0.8492849 -0.06252922 2.4174109 -2.9269996 3.8813007 -2.4874678 -2.3136292 -2.3963363 0.4899437 -0.34308374 0.9680493 -3.4796643 5.5251026 1.2598886 -2.5835958 0.37360674 0.37154192 2.2667463 3.150528 0.9716108 1.4140185 2.3960946 0.4137688 -1.1548445 1.6497014 -3.4377282 -1.5307437 0.7833717 2.397098 -1.4399341 0.47213474 -2.2818797 1.3571999 0.37071154 1.9085072 -0.7275511 3.6245244 -2.4205081 0.516333 1.2334657 -0.2551632 -2.409564 5.270701 5.1478653 0.3263586 -4.8096623 1.6893001 0.9814472 0.21008864 -0.81920797 -2.8410454 0.4466155 5.2584124 -1.618129 -0.34370345 -0.8676438 3.52618 1.5591027 3.4267707 -0.18909249 3.7700925 -4.0068088 0.25370938 -1.7099402 -3.4605815 2.0731835 2.4869823 2.5387106	2-deoxy-D-ribose 5-phosphate(2-) is dianion of 2-deoxy-D-ribose 5-phosphate arising from deprotonation of the phosphate OH groups; major product at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-deoxy-D-ribose 5-phosphate.
23724544	-0.7612733 3.2697997 -0.8628122 -3.9384906 0.02888668 -4.1416583 -0.26581174 4.4684587 -2.9700456 2.8385754 2.8448508 -4.699824 1.3487506 -2.102491 -1.1361482 -3.4364774 0.672028 0.81895614 -6.8123403 2.5143976 -4.127038 -4.9259367 -2.5749822 -6.0027995 -1.8829892 3.611182 2.6329482 3.243614 -3.0958095 -5.3317385 -0.9489018 -2.7969675 1.1177843 4.9801226 3.7308445 4.647761 -0.8318909 5.573086 0.110580355 5.7391987 -1.8670082 -2.401936 -0.7134151 -0.92958045 -6.319094 2.0686896 -0.2624294 1.2880023 -2.9207563 3.4453619 3.4459152 1.5674701 2.1830325 2.3398037 2.8649168 -1.061461 0.5260824 -0.1282068 0.34755018 -2.1882846 -0.5160582 -3.0139058 3.5011873 4.7196183 -2.0099862 2.2460725 2.3702273 1.3167508 1.3317523 -0.3520292 1.6861247 2.7656574 -3.948743 1.4505631 -2.1882193 -0.573786 -2.1009543 1.0750211 0.9008539 3.3407805 -5.163414 -3.4175394 -0.66534877 3.368938 2.167751 -1.9542693 -0.4941403 2.2993205 3.8491054 -1.3824072 -0.34588248 2.5577917 1.4358248 3.028047 -0.57799107 -0.04301168 1.0267255 -1.6488591 -0.69104767 0.9716543 2.3124573 2.3121295 -2.742773 -1.9261022 -2.2353866 -0.12595357 -1.0683852 -0.05134288 0.5687563 3.018177 -3.807617 -1.0762553 -5.2193356 -0.075463995 0.11155691 -0.8839717 0.82235736 2.8262334 1.0797545 5.1782465 3.0075622 0.7201879 -2.932975 -1.1000679 1.2089214 -5.248315 5.2470837 5.227823 -1.4011655 2.1127853 6.2903147 -0.6932141 -2.7562983 2.8378859 3.8528214 -1.5630897 -0.52852654 0.12380424 9.132499 0.64290345 -0.83672386 0.02733785 1.2016981 4.7741528 5.5896077 -7.2343183 -2.3354638 4.716914 -4.5183563 0.777323 2.0203698 -1.0612105 -4.0799127 1.5582018 -0.8074448 1.096146 5.6052656 3.4795854 5.8622932 -2.0243402 -6.4400463 1.5925686 -1.9349719 -3.6831386 2.9134755 -3.4961832 4.74343 4.000177 -3.7798119 0.825661 -0.25388134 3.3095315 0.7459465 0.37310717 -0.6425529 -1.4070461 7.9185658 3.5739932 -5.9018803 -6.965155 3.462112 -1.6584039 -4.190175 1.5170801 4.582976 3.1071262 -1.986434 -0.4120948 2.2067032 2.5244014 3.839111 5.9515667 1.0697149 -2.156071 -1.927476 1.541502 2.0278475 2.9102244 1.7491897 -1.0625868 -4.944981 -1.6233298 2.2303495 2.5996113 -0.4531436 -1.8742902 1.9762931 1.4524794 2.5851932 2.0336866 -0.029289205 1.5734698 1.52836 -3.0475664 2.2626712 -0.6377995 -3.741629 -1.1118865 3.9733837 -0.67299765 -1.3543777 4.7690873 -3.8127692 3.389988 -7.248793 1.4774477 -2.972185 2.093258 -3.9309435 2.6605525 -0.6564585 1.8621185 -4.3245716 -3.167199 1.3459111 1.0724438 3.8672972 -1.3252678 -0.96002173 -1.1254851 0.323233 0.34627175 0.5363386 -0.77155364 0.90577734 -1.4589404 -0.43528748 -1.3276055 -2.7394226 3.1032672 5.4121165 0.95050406 -0.3099114 2.1878045 -1.4979594 -1.1502907 5.505556 -3.9157395 -0.20356923 -0.9158823 0.53835523 -5.0220437 -1.1808107 -1.5208638 1.6043178 0.6523271 3.9159644 0.77141786 4.837167 -2.478546 -2.9780474 -0.058032088 2.5083194 2.5074306 3.0327458 1.4555733 -1.3527614 -0.927776 0.5924031 -1.9900564 -4.9316864 0.18590142 -0.44999608 -0.0142417215 5.315859 -0.5175945 0.64116055 0.282365 4.131477 1.0440367 6.321565 -1.5974247 2.943678 -0.5846134 -0.6159346 -3.8178766 2.249324 0.98035425 3.5231047 2.250462	Gamma-glutamyl-gamma-aminobutyraldehyde is an L-glutamine derivative that is L-glutamine in which a hydrogen attached to the amide nitrogen is replaced by a 4-oxobutyl group. It has a role as an Escherichia coli metabolite. It is a L-glutamine derivative, an aldehyde and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a gamma-glutamyl-gamma-aminobutyraldehyde zwitterion.
13887348	-0.7945885 5.6043715 -0.46428987 -5.0142975 -2.4468527 -10.926265 -3.5185084 2.4345827 -2.8879008 1.7172825 9.453134 -8.203854 3.580948 3.8729336 3.3837304 -0.2344794 2.3299377 0.53551257 -11.807162 6.0012283 -4.474643 -6.6114697 0.90144396 -8.115619 -2.0839295 -0.57975376 3.2229614 8.109486 -3.7347608 -4.846492 -0.98286253 -3.08959 1.6980739 4.870558 3.628958 5.4544873 1.211195 3.9520774 1.2720516 3.9590511 -3.623502 1.9257724 -0.95012915 -4.69567 -2.4018087 0.17657097 3.7431529 -0.98280436 -1.6699742 5.5789466 7.2081957 2.4970732 -0.59282845 2.9972649 1.6613147 1.0474827 -3.6430376 0.9876275 0.22192797 -1.5830312 -2.519288 -3.0771627 0.58672166 4.536795 -3.3944628 2.3230534 3.5183477 1.3004991 1.1802335 0.9031604 4.841238 3.132245 -4.1252675 0.92221403 -4.202409 -4.2268295 -7.915881 5.822824 4.615029 7.6273723 -2.2337482 -4.598092 -1.0537609 2.061298 1.8129278 -4.5854173 -3.9873106 0.9015203 7.604357 -1.6745597 -0.4450313 -5.0187807 0.8917807 3.8573694 0.3117926 1.4615421 2.3622067 -2.0023978 -7.2214384 0.061967105 3.7190394 -3.3047714 -6.2460027 -3.836276 0.8987102 -0.19965595 -3.6476972 -1.834402 0.5918953 -0.048093002 -2.098512 -4.2527175 -4.6437664 -1.4381078 4.42824 -2.0378857 -0.06337839 3.7725136 1.9909409 5.6401463 2.916716 -0.44729787 -3.715091 -3.490863 4.7388406 -5.924558 6.735276 8.389412 -4.218269 0.911055 2.882163 0.9550166 -8.412183 1.1052212 7.9395847 3.0576513 -2.159109 -3.608342 8.8834 3.7563646 -1.8033376 0.42142847 -0.84978276 3.7911062 10.527932 -11.131548 -3.1810997 2.865756 -2.2754173 0.8480787 3.8696654 -2.4675438 -9.896967 2.6382067 0.72154284 3.0486188 5.749097 2.528614 3.5056822 -4.8665695 -5.5084023 1.5497338 0.8954566 -3.9885485 4.421004 -3.4286761 11.469647 5.3359265 -3.5282824 -2.0683107 -0.8853652 5.287486 4.532163 0.77026236 -0.53197396 -0.23168844 8.761181 3.553265 -5.6873374 -2.491591 4.313655 -4.455965 -10.86161 -0.39556804 3.2935464 0.27870613 -6.0714064 0.54577637 0.5349102 1.8835747 6.5085263 4.173423 4.3562555 -1.8949641 -2.4271154 1.7526213 7.441651 -0.30420244 0.20470464 -1.6346079 -2.0603101 -2.614845 2.6403575 3.465153 -0.38471663 -2.2203906 2.0251884 -1.8904442 6.407063 1.8905547 0.6479903 2.624414 1.5742065 -0.98622763 4.6402435 0.7303482 -4.1582303 -0.64462525 3.9663494 -2.271487 0.332595 0.38571644 -6.7452674 2.5491476 -7.8783355 0.9002562 -0.3022542 3.1171148 -1.9634981 0.5770763 4.635205 8.404533 -1.5508901 -2.0556898 -1.5274222 -1.6362308 -0.28731886 -0.78577876 -4.3686123 -3.3526495 -0.4675106 -1.4816076 -1.5115261 -0.22410525 2.6785767 -2.2709293 -1.9585915 -0.9302824 -3.8176553 1.9855617 4.576902 5.4443126 -1.1924928 2.6689298 -2.9128563 -0.9568014 3.8470044 -4.3551273 0.6926195 -1.5133336 0.88295287 -6.5203037 -3.5088475 -0.7078366 -4.404562 1.6266084 4.398567 0.5812191 2.9184303 -1.4730912 1.4156516 -2.2116628 0.23662001 7.873372 5.7992773 1.6422595 0.70962995 1.3557562 0.45014885 -0.97591484 -7.3064976 -1.2466536 -1.223011 4.0471954 5.265427 -2.1673546 2.8067193 -0.8031775 4.333805 2.4110746 4.187014 -1.5612398 4.961506 -3.653678 -0.27490345 -5.9115376 0.88966763 -2.0544863 5.3605695 3.517803	(2S,3R)-trans-caftaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It is a dicarboxylic acid, a cinnamate ester, a tetraric acid derivative and a member of catechols. It derives from a meso-tartaric acid and a trans-caffeic acid.
91859163	-4.267844 12.063887 7.290836 -0.77311504 1.1543679 -33.240547 3.673171 -0.90713364 20.208937 7.229976 -1.1802447 -8.892623 -16.155354 11.562428 8.57623 -4.8587456 8.860129 -14.330212 -39.568882 18.779612 -9.293282 -24.13641 -18.463928 -8.3810005 -14.873396 3.8199668 4.078723 9.825499 2.6495965 -9.279812 3.903108 -2.8746984 5.2779922 14.451322 28.222237 -0.29143608 -8.813286 16.569016 4.107551 0.05435688 -18.743614 6.0326276 -3.3705037 2.1237037 -4.881391 0.72470164 -1.605925 12.21055 -1.8656865 34.75042 11.527848 -5.1418347 16.61772 2.1667435 24.741077 0.30187893 -6.6762853 15.891826 -6.2767215 -3.9218915 7.053385 -12.351604 1.4869893 8.966156 -9.844828 -0.69241834 6.856996 7.024713 -2.067465 -12.920896 1.3557428 7.9190297 -15.544535 7.26022 0.49499127 -11.131505 -27.283438 18.784737 -1.8528388 3.3943987 -14.093793 -12.0241165 -8.909778 4.451539 8.773 -3.0805042 15.611396 4.6100173 12.811442 -5.7149906 -1.438466 -0.87095445 -0.96704197 5.013565 -2.3771374 -8.744706 13.967675 5.560748 -0.17267828 -5.96948 15.676629 -1.0259123 -22.8587 -0.74269015 15.38956 7.1153746 -1.4485497 3.634271 3.2525873 7.2883525 -11.908545 10.621471 7.5755515 -3.980059 24.17761 -16.081558 -7.5875883 8.282997 17.036312 13.596642 15.849509 5.631131 -19.751186 -5.974924 10.351327 -31.863794 25.869995 13.11026 -20.513649 13.114322 -0.31282073 7.029053 -19.587711 26.69689 35.196636 7.697976 9.089103 -5.718224 25.246048 22.367517 -14.280996 0.1715532 7.118193 7.133887 36.64419 -11.903062 -13.2965355 26.454908 -21.079191 4.0652075 15.262809 6.8750257 -15.92953 6.204955 -0.101821095 10.037413 30.579487 16.646374 32.39181 -7.0406017 -29.882574 1.7035726 -14.258766 -1.0766201 9.801426 -4.3053575 46.69352 12.017165 -17.460888 -0.25010532 12.876538 18.354204 13.839844 -4.495585 -5.4044466 1.4930713 21.097767 20.429619 -4.8160243 -2.6725872 -18.057722 3.902948 -16.226309 0.19172797 1.8087102 -6.4786253 6.005488 -14.068393 5.754754 -1.8744798 10.905268 8.811627 3.6938725 11.494827 0.98863786 12.937095 2.8655927 1.7599859 3.3722506 3.8293016 2.2029603 -2.2968013 9.141596 21.928215 9.10883 -1.7703941 -4.3210135 1.0685027 -0.53017104 13.754017 3.594771 -3.906509 -13.005643 -6.6113977 -8.879056 13.567213 -3.7565732 0.69445354 8.374341 -10.873442 -4.119495 -2.3288622 -0.6925037 16.189568 -6.57964 -16.439222 -15.899363 4.8545403 7.9633493 7.631824 0.49105912 4.169658 4.9004483 3.3711977 -4.3945813 1.9483653 18.360441 -1.3175073 -22.879366 -10.028924 -5.9869037 -2.835947 -1.1763096 -3.5604212 14.142032 4.5033903 2.3890169 -11.626364 -4.349698 -3.2123508 5.632662 5.5077667 -11.244476 9.204591 11.661603 13.932433 -0.1307329 -24.546701 -11.252883 6.318316 -12.197142 -11.032271 4.775873 -1.5787055 3.2418573 -7.1918263 12.074115 8.869688 16.299911 -3.184864 1.867265 1.4322642 1.544956 1.440702 25.639688 24.066912 -2.1745236 -11.43424 11.990638 10.71467 1.3855643 -5.1482124 3.3569994 -0.01941891 16.661802 -14.989324 -9.929454 -6.871859 20.314632 6.116509 7.6466317 -9.433798 28.774986 -2.185386 7.5566397 -24.339281 -3.6749687 -6.255838 13.952485 6.415715	Beta-D-Galp-(1->4)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp is an amino tetrasaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranos, beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a member of acetamides and an amino tetrasaccharide. It derives from a beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp.
486	-1.1246225 -0.6677624 -0.905061 0.019243807 3.7755702 -4.1593223 -0.25465283 0.18791577 -0.3006022 1.414474 3.6832423 -3.4272118 -0.79795873 5.284966 2.688082 -2.918233 -2.2447882 -1.0492232 -8.120613 2.4575646 -2.1521528 -4.0501986 -1.069346 -1.2627951 -2.2840037 0.9960908 -1.413365 4.218933 -2.496407 -2.634114 -1.2520915 -1.6327786 -0.7732677 2.3394866 2.0791965 3.7131078 -2.0812683 6.5902295 -0.17684105 -0.02948286 -1.2888157 -0.6482278 -0.7442253 1.3505937 -4.399725 1.1206645 3.5299695 -2.1433265 0.14874384 2.2177453 1.6952705 -0.42520088 4.4398174 -0.3889584 1.771937 0.021854838 -1.7948074 1.3049393 -0.9494022 -3.3003697 1.4191074 -2.323328 1.4152057 1.405332 -2.3658247 1.7634854 0.7042176 -0.7845638 1.2559052 -2.043117 0.8153711 -0.317194 -0.5423163 1.3739258 0.50055104 -0.21469471 -5.2866325 3.3732712 1.9808283 4.4280953 0.3453453 -0.5275888 -0.9496759 2.1763527 -0.2676292 -1.0952581 -0.3494048 1.3492045 4.200741 0.4628998 -1.9881468 0.120281555 0.60220224 -0.15438063 -1.004647 1.301203 4.2272973 -0.7592945 0.40923947 2.6029477 -1.20076 0.91564107 -1.0550642 1.2788792 -2.8538744 1.0659231 -1.403967 -3.4965148 2.7376575 3.502184 -6.718965 0.15854022 -2.3863752 -1.7502085 3.3979213 4.026499 0.6520071 2.89075 -0.66139287 4.2447 4.602595 -0.160291 -3.1449544 -1.5852739 1.5742342 -8.344082 6.1317058 3.1997142 -0.9969746 3.3563638 2.1467686 -3.2041936 -1.3874347 2.0268419 1.0899268 2.1465657 3.473003 -1.0959393 4.4885316 1.3795397 -3.8975244 1.8800354 0.76440376 -0.32898292 6.784781 -2.3397517 -1.3357419 4.0980406 -2.0917118 -0.4878137 3.1044574 -2.186587 -2.33215 -0.49523425 -1.6535153 3.0471616 0.69345075 1.4698216 5.3965836 0.20812641 -1.1557274 3.245331 -3.5121233 -0.42208308 3.2139647 -1.1348733 1.8193296 3.5074503 -1.0022206 1.56115 5.759124 5.50893 2.0381842 1.605713 -0.02261471 1.2828932 8.230794 2.823631 -2.7347047 -3.1616464 -0.15187483 3.7622511 -2.9238672 -3.9915128 2.9848151 2.161371 -3.3456888 1.5381448 0.05165675 1.33571 5.407615 5.263594 1.361755 0.30208355 0.61058456 -1.656045 1.1154759 2.564859 0.679394 0.2292769 -2.33435 -2.9202352 2.2065818 0.70589936 3.0845394 1.5552124 -0.51907516 -0.624633 1.4475387 2.276281 -2.8547595 -0.48941097 -1.621014 -1.1111989 -0.56111574 1.845102 0.18934606 0.9471892 0.81240284 -1.4472469 -1.7894468 1.6748681 -2.867988 0.15575224 -2.120698 -3.7199903 -2.2174423 1.4994447 2.5590718 1.4903 2.5969331 3.8299882 -0.21486458 -1.0147514 1.4317955 0.10884996 3.223171 -0.04321082 -5.391128 -1.1317117 -0.86229336 0.06963621 1.1236129 -0.6232189 0.16754043 0.792959 1.6759192 -1.085372 -0.9920042 -0.060798198 -1.1165189 4.350653 1.9369254 0.99072313 -1.292685 -0.4085322 0.91194355 -1.5171199 -1.121253 -2.224487 2.0663633 -2.172928 0.23518768 -1.8467124 3.3483853 -1.2765234 1.434413 -0.67879856 0.9956694 1.2901459 -1.6216373 -1.1934522 1.5964153 3.8103578 4.2616606 1.642252 -0.03389996 -1.2379088 2.343908 -3.1249874 -1.73716 -1.5768058 -1.3988817 2.6883934 3.9089189 -1.6464754 3.3942306 -0.27235267 3.0050359 1.0065801 4.7924695 -0.15938336 3.6728384 -2.377449 1.9050349 -3.5879343 -2.8006284 2.9387157 3.787282 1.8370923	Choline hydrogen sulfate is a quaternary ammonium ion and a member of choline sulfates. It is a conjugate acid of a choline sulfate.
137096	1.4544797 3.0288622 -4.228799 -1.4334104 -0.7357321 -0.39312348 -4.733612 1.4580821 -1.9551655 2.5279179 3.6227558 -4.709988 2.5079212 5.6196213 1.5632274 -1.90487 3.5822003 -0.41264328 -6.812498 1.8755537 0.21887632 -0.04558617 -0.029623806 -1.8344594 0.04913505 -1.0809988 -0.9012516 3.7962792 -2.933967 -4.71046 -0.81242585 0.9220083 0.95542496 3.454311 0.018472433 2.7049813 -0.14309868 2.0808735 0.49135268 -0.5457906 -0.4146543 1.8232323 1.1161453 -2.8686051 -1.8845639 -1.3243592 4.168938 -2.7550883 -1.1107429 1.0480359 3.385108 -0.7621533 0.9941794 2.919812 -0.44134626 -0.439386 -1.7549073 -2.9718723 -1.9811599 -0.029661283 1.3644326 -0.7966046 -0.26123816 1.122042 -1.7928772 1.4808365 -0.58470094 1.898503 -1.1056494 1.4233185 1.672158 0.6647022 -2.3603406 -0.5282645 -1.309501 -1.0960258 -2.249543 1.1461793 4.976085 5.2423906 1.2973659 -2.1657176 0.20587957 3.851279 -2.8153844 -1.1344279 1.4120864 -0.8841352 3.4577577 -1.4417554 -1.574654 -1.7371044 -1.0093606 0.9621146 0.10951598 1.9291579 1.7307523 -0.15646656 -2.3125103 1.416231 -1.8605511 -2.8413792 -2.995211 -0.1261542 1.6030357 0.64809614 1.2655585 -3.9515474 0.91432 0.7314767 -2.9575946 0.7988289 -2.049968 -2.381381 2.1221302 -1.208658 2.329138 0.2056638 -0.7254702 2.5514197 1.0649397 -1.2322443 -1.278886 -2.5114024 3.8464491 -2.9241154 2.8109689 1.2851893 1.4156563 2.7459908 2.6012108 -0.56857455 -2.7456825 0.26727054 1.1299766 -0.8501344 -0.36323833 -1.6713942 1.2334397 3.4815354 -1.3791398 -0.95084757 -0.64868104 0.51409966 5.1248107 -2.952763 -2.143411 2.1776872 -3.8072727 -0.29531702 2.7798388 -3.1162496 -4.8412113 0.6546245 0.3834685 -0.4966869 0.05085507 1.8148053 -0.13116108 -2.307929 -0.5344576 -0.3812802 -3.1182003 -0.34940094 2.8472683 -0.95227766 3.3518982 3.3023682 -1.0014176 -2.2994888 -0.40862274 0.24350505 3.3582275 -0.57042336 1.2408029 -1.8534594 4.0674105 1.2440116 -2.8314047 -0.6285331 3.4639225 1.4426755 -1.0782734 -1.457285 1.1662467 1.4303552 -4.435436 1.5768427 -0.049394865 0.85253084 5.054599 0.24720603 -0.6923551 -1.933389 -3.1148713 -1.3694077 -0.4080323 -1.0990136 0.950184 -1.4026355 -0.6516586 -4.61713 0.60640126 1.1979953 0.27741015 0.6107749 0.10179364 -1.9909792 4.729849 1.6393766 -2.0673358 5.4298925 1.52462 1.6017773 1.9015666 0.8384281 -0.718634 3.3023906 0.7030746 -1.858713 -0.020182952 -4.622275 -2.8919117 -1.709073 -3.867416 0.35903823 4.801486 -3.0472791 0.5856489 -1.8108137 1.6347958 6.0999985 0.25755033 -1.6991999 -1.121202 1.3201507 -2.1983228 0.21491265 0.9676086 -1.1404351 1.4324521 -3.4997673 -1.0419583 0.15676889 -2.622008 -1.8172346 3.5452728 -0.08152573 -1.8122942 2.672091 -1.063343 3.02635 2.6376908 -0.8346961 -1.654021 1.061374 1.8065888 -1.7199142 0.4851089 -3.993846 0.5788908 -0.7863361 -3.2965298 1.1270319 -3.5336754 -0.39259058 -0.86097 0.9497553 -1.0910264 2.1536217 0.28078717 -0.5727246 1.2081697 4.9025035 3.3137164 -4.5372934 2.2281551 5.0057697 1.2930224 -0.53657204 -4.4134836 -4.7799835 -3.6097596 2.887244 2.6599298 -1.4481101 2.23146 0.44986105 2.0445 0.19706097 1.0968065 0.6955159 3.9683304 -1.8227984 0.5470981 -2.6645465 0.49016613 2.6237855 -0.2581989 1.7654024	2,3-dimethylphenyl isocyanate is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 3. It has a role as a hapten.
52921594	-5.4154468 13.976234 6.8616343 -3.6656091 -3.444184 -34.886665 3.0932777 -1.2492373 18.051023 8.260029 2.2458627 -9.105056 -15.135589 8.152781 6.927383 -2.389941 10.131428 -14.375547 -39.94253 20.60842 -10.850159 -29.478266 -20.445591 -10.241333 -12.946085 4.7760143 7.6237106 12.420136 1.9829872 -12.611853 5.6036053 -7.579612 3.3204288 16.919195 27.39774 3.1168318 -9.794079 18.39742 2.1512227 1.3345388 -19.022758 8.957775 0.3162852 0.4604038 -6.979044 0.12596239 -1.8742465 13.932842 -6.012111 34.821922 14.961843 -4.9014463 17.261185 5.536517 23.701431 2.0918057 -4.2693853 20.78522 -5.967525 -5.4619093 10.690569 -14.186846 4.4531317 14.322226 -12.515469 -0.9069153 11.632337 6.271703 -0.8782836 -11.523279 1.5854897 8.708332 -20.392464 5.1999125 -0.6260704 -9.981235 -27.508734 18.400341 1.1213595 5.8136163 -18.000147 -14.150151 -9.058061 6.501898 11.511787 -7.3282137 15.10425 5.935322 16.631027 -3.4184446 -1.1521392 -1.2943813 -1.0884472 8.688372 -3.355293 -2.1283853 14.839344 3.8111923 -3.8835976 -7.150815 18.108152 -2.4589927 -24.750463 -4.279286 14.891435 4.5983586 -6.4179516 4.6097145 1.9902651 11.309052 -13.08118 7.6205273 3.9178164 -3.2571242 26.081352 -16.793945 -8.378775 11.229357 17.95977 14.603263 13.13811 6.8345222 -20.290152 -6.4984603 13.900568 -30.449732 26.74183 18.069027 -20.515032 14.593119 0.44401377 11.307829 -26.559078 28.854332 37.496696 4.3880677 6.2527394 -5.181058 33.482513 22.76451 -13.57795 -1.524886 5.681393 10.215058 37.332535 -18.743757 -13.435591 28.304703 -19.761724 2.8771653 10.589584 9.050592 -19.961308 7.759598 4.148718 8.756713 33.068275 19.028082 34.204 -8.513398 -31.868755 -0.88941693 -16.596134 -1.9543701 7.981067 -5.629004 47.623173 12.194827 -21.091665 1.2858828 12.745417 19.177544 16.273357 -4.8231096 -7.2199235 1.4087994 29.12337 26.866543 -7.6484623 -5.1278586 -17.082355 1.2184153 -19.097643 4.4362264 3.393284 -3.4722645 3.3111482 -10.947577 8.858808 -0.02996996 14.271572 10.667844 6.1751237 8.402997 2.7068088 13.46703 8.001474 3.2780306 5.313516 2.972907 0.54978865 -0.22451018 10.188519 22.651451 9.8620615 -2.3193572 -0.0016173422 -0.81278616 1.038202 13.221497 6.8233643 -3.8388832 -12.00062 -4.963073 -5.67523 14.309689 -6.328657 -1.3888389 11.064783 -8.410639 -2.1036522 1.2738551 -3.7482917 19.203304 -12.196678 -14.830937 -15.890119 9.918085 3.7014966 11.667397 1.2074122 5.429752 2.3393016 1.4211099 -0.92523706 0.47721267 16.227331 -0.049685884 -25.985231 -14.005893 -3.1115527 -0.6355684 -1.6206348 -4.715034 15.272755 1.7507569 0.72182035 -10.4239 -6.893404 -2.2614863 9.597416 6.355391 -10.501612 10.988198 9.504523 11.795957 2.3512757 -23.206936 -9.638853 6.424703 -11.199137 -12.84749 4.3255796 -1.5789963 3.2811937 -6.372557 12.833211 9.611271 19.455189 -7.0421047 3.1313925 2.285309 -0.6991992 3.1008637 26.887627 24.570112 -4.6196256 -11.535056 10.594324 10.9709215 -1.4566817 -1.3967519 5.2139487 1.4445499 17.91788 -15.241052 -10.826468 -4.0194535 21.086777 4.786059 12.916077 -14.592331 32.968266 -5.7003655 4.660929 -30.592089 -5.5161324 -7.046481 16.366917 9.259214	Alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal is an amino tetrasaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactopyranosyl residue which is itself linked at position 4 to a beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl group. It is a galactosamine oligosaccharide and an amino tetrasaccharide.
148121	-1.1449441 11.52825 -3.6394663 -7.2590055 2.1221333 -10.397118 -11.324045 6.8487096 -3.8685446 6.6677623 7.5628614 -13.288503 2.3547657 7.7943387 1.8553869 -5.792954 1.1704882 1.2954155 -17.936127 5.334508 -7.4283986 -3.8212554 -7.3231225 -10.274694 -4.9373136 2.0026162 -1.2577667 9.450861 -3.8677273 -10.842172 0.8869722 -1.3433974 3.577046 9.745869 5.8020034 5.115632 0.47379363 7.7881846 4.24304 1.0576214 -4.2757225 1.0831108 -1.804873 -3.37168 -11.108008 -2.9331615 5.7053943 -0.4316004 -2.4796572 6.0914516 9.167343 1.2936465 3.7308567 7.8133273 2.2366586 -2.781312 0.81650555 -4.869063 -4.5778317 -4.85006 -3.566884 -4.929488 4.829307 6.801152 -5.6910644 2.7361233 2.2113898 0.675701 -0.36332652 5.5126786 1.765713 4.950153 -9.75369 -0.5991167 -6.3773413 2.208703 -7.5666013 6.182534 6.4945164 10.732433 -2.9292798 -6.238658 1.9405774 7.9107165 -1.6365278 -2.036536 3.1176586 3.873033 9.219614 -3.9577227 -3.9498258 -6.431456 -0.683333 1.2971182 -0.98170173 1.0688872 0.5738319 -3.4479198 -6.543207 1.5428787 1.6994346 -0.8116968 -9.024394 -4.582444 1.50977 -0.42524716 1.411129 -0.7856437 -0.6104405 7.7575426 -6.221565 -5.55317 -9.282124 -5.6096954 9.176307 -3.4790292 6.6815457 6.702359 5.8593245 10.085606 5.9947653 -3.3555477 -11.851288 -1.2417406 10.06953 -7.1807613 16.70835 11.293859 -1.1445007 4.3024826 10.493644 1.2618965 -11.9651375 6.105899 12.427054 0.80789363 -3.2531023 -3.8027298 13.395085 4.5418177 -2.1231441 -3.155231 3.6046221 9.83937 12.2104435 -11.497006 -5.5487876 8.670184 -14.914068 1.9609936 9.631537 -3.9353096 -16.00252 2.0669138 -2.373305 -0.26738858 9.679654 6.569716 6.0214105 -7.605863 -4.3731246 -1.2399578 -7.6728196 -7.6162395 5.0456953 -10.960812 17.472876 6.5921435 -2.0237157 -1.3139386 -2.3833656 -2.4723873 9.870798 -3.2561164 3.2081745 -4.709525 11.255651 1.0031743 -6.1312323 -6.6201677 7.1931562 -4.1663737 -2.5460105 -1.8463132 11.994885 3.3077452 -7.73879 3.4442723 3.1212397 2.153025 17.360428 2.9276638 -3.3294468 -5.4395485 -7.1313214 -1.3966495 0.045893133 0.30569953 3.4173496 -5.0808344 -0.33482465 -8.560251 3.2085066 6.6718974 1.4477528 1.2062514 3.389769 -2.6218834 12.683399 4.4123545 -0.671944 10.98386 5.8510623 5.98416 7.6775837 7.524254 -4.8665514 7.0518503 2.805252 -2.0993266 2.0370677 -14.012786 -10.343521 1.7491993 -15.973449 0.3614025 4.4802294 -5.4780693 -1.6082633 -0.27169853 -1.2904437 10.593695 -4.1793976 -6.4063406 0.70760626 5.1729374 5.1599307 0.28723493 1.7989914 0.34862775 4.2173505 -7.458341 -4.2476363 -0.58717746 0.7241531 -5.6098313 4.1625566 -0.7626997 -5.3908076 2.2680066 8.021364 5.923017 5.057766 4.366457 -4.7730355 2.3952556 8.086971 -9.6442 0.85783964 -8.62797 -0.8246798 -6.545439 -6.1189523 4.152475 -3.228504 0.1489317 0.43313792 2.5866754 4.3789244 0.7022265 -1.8490504 2.4108977 4.6122365 9.8806 17.356577 -5.934215 4.2802954 2.7071793 -3.849285 -1.4398097 -6.9003687 -7.478545 -0.6627879 6.279353 6.7831964 -3.745205 2.7859426 -1.514821 3.8302765 -5.4235654 9.1134615 0.4215975 8.829714 -6.803055 -0.70597845 -9.346275 2.6812685 3.3704493 1.9710606 3.618725	Pralatrexate is a pteridine that is the N-4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl derivative of L-glutamic acid. Used for treatment of Peripheral T-Cell Lymphoma, an aggressive form of non-Hodgkins lymphoma. It has a role as an antineoplastic agent, an antimetabolite and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is a N-acyl-L-glutamic acid, a member of pteridines and a terminal acetylenic compound.
86289775	1.7858844 3.5900633 1.2020502 -3.6422124 -0.42725903 -7.7498045 -2.0636935 1.9873987 0.90416116 3.835747 3.3998868 -3.8427908 -1.62327 2.5617428 1.5351653 -0.26721326 3.6131196 0.46891883 -13.141833 4.3314486 -3.9486187 -8.036417 -3.097661 -8.115291 -5.6145053 3.8230987 1.3093424 9.200134 -2.2915087 -4.4061704 0.62791085 -2.1963983 0.3397707 5.688093 10.837503 3.6922638 -2.6199262 9.291565 -1.7201397 2.2933517 -4.7580447 -1.9836946 0.3226567 -0.4606778 -4.325519 0.12486565 -0.5943777 1.5556941 -0.40111345 8.237308 5.2020764 -0.43558902 5.1459036 1.2411816 5.6764765 -1.9166018 -1.5689665 3.994605 -0.12664995 -1.7948518 0.51311845 -5.5213614 0.12461149 8.741704 -0.02091422 -0.750435 1.3192765 1.6780788 2.6701849 -5.5683236 1.3247482 1.671579 -6.5904684 3.8915675 -0.6175167 -1.9059787 -7.567205 7.723443 1.9271264 3.329669 -7.644181 -3.316699 -0.14519821 4.782849 2.8016248 -2.726919 1.1458347 0.49813068 8.241742 -4.38198 0.30618382 2.0821676 3.7073936 0.27435443 -1.5526793 -1.8748924 2.173416 -1.3381153 1.6411864 0.8476448 5.4361825 0.3822998 -5.943902 -1.7634058 0.7541388 4.8534694 -1.4878958 -0.8870238 1.5135555 6.3426895 -4.9285865 2.6279378 -2.873904 -2.057072 6.1105633 -4.085058 -2.8152368 4.885528 6.0953927 6.637719 7.89659 1.8580697 -4.417662 -2.12832 4.368687 -14.365614 8.882148 7.1419826 -6.249996 5.4502916 3.9945428 -3.0064487 -8.152028 7.0066957 9.8697 0.71159744 4.0496254 0.37177116 10.473142 6.1087923 -4.623081 0.8663906 0.22537504 3.346597 10.314822 -9.522634 -6.2401295 10.948654 -7.8563523 1.0156603 3.0745308 1.3560202 -5.706446 1.7671834 -2.0216255 3.4172287 7.846266 7.422073 12.434021 -3.516416 -11.49591 1.7255121 -4.2523255 -2.9951694 3.8591623 -0.34458452 10.855652 8.722738 -6.079609 2.2952178 4.3743277 8.171634 1.2255819 0.26372492 -2.1787586 -0.20955154 10.529371 6.0136843 -5.8721437 -4.6898184 -1.5287153 0.13590497 -7.0866575 0.6233444 3.9367332 1.0653081 -1.804157 -2.8733215 2.189861 3.1645777 4.3801117 8.084041 0.87101907 0.17022106 1.1263494 4.199281 3.026942 2.564117 3.9156039 2.4124832 -2.503109 0.58307314 3.9637864 6.0411296 2.467011 -3.7922068 -0.11634345 -1.4861035 0.013063259 1.7893023 -0.7399045 -0.604731 -0.50282127 -6.4317875 0.33484685 2.0606434 -1.8736876 -2.3405855 3.7259333 -3.3623674 -1.7565717 3.3727164 -3.7132998 4.9939666 -9.056812 -0.9698156 -6.4457474 1.6134567 -0.4019731 3.6611953 1.456318 1.9105318 -0.75520676 -1.321733 -1.4793265 -0.16383126 8.417309 -0.65773606 -7.3320665 -3.7364492 -2.3007107 -1.8207172 0.034374684 -0.62476814 3.8637657 2.2495382 0.79366493 -2.1044457 -2.5740116 1.734573 5.082057 1.0100684 -2.2586067 3.161857 2.4793568 0.5944787 4.9076066 -8.049795 -4.6099143 -1.1411762 -2.7083373 -4.0782123 -1.3917776 -2.4839344 1.9756021 -1.0696015 4.5033383 -2.220136 5.786142 -2.0456936 -2.7717967 -1.3066674 1.4451078 0.77433276 4.3784637 8.899332 -2.1818075 -4.147513 3.3450682 -0.5153844 -3.4812603 -0.5106442 0.12327267 -0.68383944 4.368653 -1.9154638 -1.7824448 -2.7102525 6.845244 4.036955 3.1219218 -2.505241 8.069291 -1.1136917 1.9672464 -7.519383 1.7752402 -1.2931381 3.8672895 4.274825	Oscr#15 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-10-hydroxydec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an (E)-10-hydroxydec-2-enoic acid. It is a conjugate acid of an oscr#15(1-).
156286	2.0099325 5.387364 -4.2660913 -2.6574073 -4.5217905 -4.1722383 -7.2472577 -1.237699 -0.024754748 2.2147198 7.596515 -8.475182 -0.30656773 15.017203 3.257449 0.72502524 7.3173947 0.3949325 -8.74278 5.486459 -4.154434 -5.5138884 -5.5630374 -2.783564 -4.9272604 -1.2385652 -2.1797922 13.671736 -0.12702823 -3.4503348 3.4104407 -1.8753798 0.8806173 5.2845855 7.0123844 3.8922439 0.31338033 1.4299288 -2.746945 -1.6178076 -3.113219 1.8971196 6.5468464 -5.5459337 0.8775565 -5.996715 6.661205 -4.624543 -0.09455143 3.6617997 6.782746 -3.2399411 3.4053326 3.3055215 -1.0613121 3.7823884 -0.508713 0.22371776 -2.2433877 -0.83539575 0.22785522 -4.544084 -4.603452 7.411908 -1.1241236 -1.0055496 3.1417806 3.8335948 -0.0007340908 1.1145936 -1.6389415 1.2783867 -1.8803829 -2.153153 2.3671296 -3.4975069 -4.141742 12.693663 8.2553215 7.8056607 -1.3031496 -2.4482324 0.27241638 5.235766 1.985639 -5.1749086 0.96112394 -5.468502 14.500787 -5.1942606 -0.47286034 -4.2961683 -2.8038845 -0.43308502 -1.1802025 6.6038704 -0.64843494 2.8335423 -3.8537765 -0.77314055 -0.43825138 -11.118294 -7.246869 -2.1441765 4.256732 3.2016723 -4.119083 -6.484756 -1.8153752 4.0438404 -5.3355827 -1.6662321 -1.0746688 -1.1255735 7.0154996 -3.4395578 -0.38807595 -0.49121508 3.8849304 6.564589 2.1666498 1.6961856 -3.3046231 -0.3603808 7.6892743 -9.597319 8.528929 4.808845 -2.5460591 4.9835286 4.644692 1.3747848 -10.536579 0.78518736 9.105577 4.3888183 1.3157886 2.3583267 5.048608 7.029162 -5.3465896 -0.6588137 -2.5811212 3.8004482 1.3862399 -5.754429 -4.422957 2.0914397 -4.0989647 -0.4727581 -0.18965575 -3.4618483 -11.443264 3.5934956 1.6212469 -2.9484756 4.2227592 1.2607671 1.0842434 -5.22306 -2.300944 1.735191 -4.578291 -4.7083173 -3.0247004 -2.463737 7.38073 3.3691025 -2.1836812 -3.508745 -1.1631888 2.7888594 3.1373482 -0.13235089 -2.4028883 -3.2660427 -0.43853325 4.697733 -3.7324524 2.5178328 1.6953202 2.4396827 -6.628194 -2.4655788 3.8928006 -0.6886107 -4.8566704 5.1765256 0.448131 2.7750401 5.1309524 2.5357878 3.6956189 -4.486738 -1.2989593 -2.2544656 5.4090676 -2.6618986 0.89901656 1.3940266 3.8284 -3.19185 3.659727 5.239324 3.082142 4.7829475 1.6827142 -2.524319 3.1747463 3.5626016 -0.16899118 2.1513832 -1.4830484 -1.9482911 3.0287023 1.7929584 1.3277634 0.23369476 -1.6134269 2.0210726 5.674232 -8.559027 -4.587289 -1.3018968 -2.7558918 -4.3336186 4.6637425 -2.283742 1.5775684 -0.609106 2.5171666 4.1658673 5.1495166 -3.4007568 3.1204715 1.4615245 -0.625617 1.3205398 0.9842102 -4.6581845 -4.517005 -5.070318 -5.3752117 1.8437072 -2.860371 -1.5852333 3.3881629 4.0498257 -3.1783755 -2.4319108 2.3070142 3.786001 3.772441 -0.3703933 -3.1672626 1.7604427 3.6154523 -2.425848 2.4944491 -2.2787826 -4.361693 -0.9731829 -4.5751166 3.6382446 -7.556353 -1.5270337 0.0006067902 0.037703633 2.8979533 2.8444457 2.375725 -3.906255 -1.8594427 10.582309 9.379237 -4.3957624 2.2520359 3.9781382 -2.4291742 -5.7159643 -13.626371 -4.813264 -5.2261596 6.9257774 3.569605 -5.205511 -4.7175665 -0.23097292 7.544734 0.74399745 2.1392803 2.1262152 10.4505825 -2.446914 -0.9686354 -9.162753 0.5137753 -2.3278482 -0.55034846 6.808637	Triptophenolide methyl ether is a tetracyclic diterpenoid with formula C21H26O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a gamma-lactone, an aromatic ether, an organic heterotetracyclic compound and a tetracyclic triterpenoid.
3764	-1.9733119 3.8906314 -1.8121976 -2.944392 0.879446 -7.54673 -6.8398037 3.2185695 -2.520377 1.6487045 6.466901 -7.5154467 0.32438976 10.274604 5.3734927 -1.9223373 3.7762542 0.9108305 -9.856356 4.589386 -4.087409 -4.129158 -0.2385833 -6.011794 1.4998044 -1.1746292 -1.772794 7.106338 -2.9473078 -3.125333 -0.31778997 -0.01707578 4.083291 2.6666265 0.24775729 3.8716702 0.7641949 2.266238 0.27957067 -1.1764393 -0.70395803 3.272878 0.96822876 -6.3387637 2.0388887 -4.144995 7.82842 -4.287263 0.37314367 4.633426 6.436413 0.023739189 3.3471744 3.6909862 -2.3532872 0.6146753 -4.662474 -6.1960816 -4.2752304 -0.17600863 -2.4964666 -0.8296704 -2.9509974 0.99891996 -1.0646708 1.0128591 0.23000082 0.75509644 -1.152385 4.313105 1.1062539 0.11256704 0.09348194 1.907214 -2.090052 -3.3615313 -6.2445707 9.371525 6.626866 7.483928 1.5485109 -4.677449 1.0233593 -0.68255335 -0.059030667 -0.5152012 0.3176132 -2.655603 8.740524 -3.7417853 -2.116387 -7.493081 -0.6052047 0.13391672 2.1524985 0.32426563 1.0858469 0.15505151 -4.841737 0.3498508 -3.5508056 -6.132749 -6.0817657 -2.6989493 5.6158442 2.14033 0.6430539 -6.628957 2.2681713 0.14687067 -3.9108384 -3.1512334 -4.16756 -1.4595643 7.48014 -4.281866 3.0129347 -0.48035666 1.9472038 6.314107 2.9756935 -0.76419204 -4.5374804 -1.4083675 8.264636 -6.572674 4.435508 5.64991 -2.2522423 1.548105 4.275683 1.7008756 -6.1415515 1.2506965 8.270604 4.4657245 -2.2842817 -4.421973 0.675374 6.588392 -2.631503 -1.1416405 -1.6907905 4.709253 9.885359 -5.9931984 -0.67903453 0.5062063 -6.08725 1.0309272 9.634951 -4.0355706 -12.188311 2.510181 -2.861819 0.94732916 4.411836 0.18495743 0.8359632 -8.616474 -1.7241639 -0.21680962 -2.5056095 -3.3832977 8.611661 -2.6997359 10.07831 4.473469 -3.1112413 -4.052296 0.6542018 0.7120594 6.065987 -1.9335123 2.1723146 -3.0003 3.952085 -0.10201754 -4.801344 2.0361526 6.102166 -1.0134943 -7.289809 -2.9285142 3.2281556 -0.7852155 -6.1269546 3.093892 -1.6536899 0.015402745 5.986389 -3.2979128 0.47593904 -0.42751664 -6.033051 -2.778377 4.243872 -1.0676751 -2.236056 -1.5226728 0.9022992 -9.307557 1.4040333 2.9947443 0.5113153 1.5472269 -1.2585919 -1.3402307 6.113962 2.2683778 -2.0890193 6.5717154 1.4754404 0.7646069 4.7730203 2.182857 -1.7075365 4.017094 -1.6558541 -4.055385 2.2845657 -9.263687 -6.6337337 -3.8997564 -5.807194 0.19361411 8.64064 -2.8341436 1.8727092 -4.4625907 2.461718 9.420616 2.965106 -3.1180036 -4.314902 -0.62710696 -2.9878685 1.2009301 1.0205102 -2.1706908 0.4829167 -5.843557 -4.7504816 0.30337268 0.09266247 -2.9583018 4.2750335 -0.21072075 -4.3228936 1.6606894 0.86976725 5.1322684 4.246807 -0.9930781 -4.147578 -0.25897005 3.008903 -4.521226 0.9834174 -7.281741 -1.7425936 -4.3394322 -5.5018187 5.912714 -7.4674225 -0.7786052 -2.8623147 0.79371214 -0.4037607 5.295037 3.0662382 -2.4633286 0.051771402 8.437298 10.936729 -2.9863522 3.942268 5.1237135 1.4906671 -0.28108114 -8.294196 -7.8135147 -5.2069035 8.15423 3.8188965 -4.1094074 4.0363493 -0.39117566 6.9670653 1.155066 0.61996925 1.8439629 7.8890724 -2.3767493 2.4507527 -4.5567 1.8647449 -0.95113826 0.78493243 5.647241	Isoformononetin is a methoxyisoflavone that is isoflavone substituted at positions 4' and 7 by hydroxy and methoxy groups respectively. It has a role as a metabolite, a bone density conservation agent and an apoptosis inhibitor. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a daidzein.
102515345	6.0298367 6.169483 -2.6483688 -3.7961466 -6.617132 -7.886782 -7.654731 -1.064599 -0.9421053 10.698734 8.056174 -9.664656 -0.2997143 12.740113 2.8093464 0.5654451 9.99542 -3.6391196 -10.76824 7.099018 -9.022388 -10.118856 -10.44566 -3.9675848 -12.796482 3.009427 3.302376 20.899422 -1.6589278 -7.4348483 1.6944472 0.28779203 -4.1749086 8.718573 16.298412 1.3217254 -1.1964934 3.926728 -6.770575 1.8773216 -4.5571113 0.6972303 13.029762 0.17711337 -4.737858 -4.59782 4.097468 -1.40608 -1.2458735 6.5202374 8.897975 -4.782257 6.856533 -0.55333126 2.6472604 5.3018737 0.8668126 6.6487803 -0.47895175 -1.9515947 5.4257493 -10.639427 -2.3944788 15.261862 -4.556924 -1.9487388 4.377211 4.617002 4.772132 -6.540599 -4.533494 6.158457 -9.104942 -1.8187312 3.2103074 -6.035608 -6.102802 13.072977 4.5250487 6.1014967 -4.9237366 -0.95493835 -0.5913447 9.7721405 4.085609 -8.758456 4.37389 -6.227428 16.014654 -5.52967 2.6093462 -1.0088732 -1.0242184 2.676919 -3.1946945 5.644478 -0.8341109 2.5702846 -5.368531 -2.4009557 2.6366825 -9.493395 -9.215352 0.25097597 4.784547 5.6939783 -9.284678 -7.1752005 -4.396706 8.07562 -9.276427 1.4780564 0.011959568 -0.6625798 5.1159234 -6.404531 -1.8939536 1.7892565 7.0283895 9.975865 4.999003 3.5365267 -2.0257597 -1.0574992 7.045757 -14.82433 12.588119 6.2344236 -6.370985 6.4687824 6.911499 0.25234365 -12.111536 2.1292744 8.073673 1.2106919 4.462213 3.677372 11.266082 7.809577 -6.90849 1.8804032 0.20868552 6.729391 2.8483326 -10.210419 -6.2210417 6.7813473 -7.302229 -0.21169901 -5.5301514 -2.942602 -10.076453 5.680558 7.3759346 -4.356389 4.6027246 6.8934293 9.442444 -5.2437363 -9.504288 4.4412537 -4.454964 -6.1084723 -10.870246 -1.9871514 9.008023 4.3008075 -5.542661 -3.1216075 -1.9237216 7.722865 0.45103484 3.1263585 -4.219406 -4.2138615 1.3339214 10.28452 -4.097812 -1.4225243 -1.5891455 6.532391 -7.887461 -1.1826348 6.877432 0.24086703 -4.1347437 -0.8099958 3.5816157 6.016822 7.8808966 9.668611 5.4597244 -8.255113 3.1168349 2.6618998 8.783754 0.4716221 4.3645344 6.0956855 4.263251 1.5797397 7.5676217 9.419374 3.9240527 4.573609 4.829837 -1.9894236 3.7263026 5.5101004 1.2359563 -2.664467 -6.4559207 -8.256463 1.1151316 2.860971 1.6218833 -4.456574 0.28548697 0.25288016 4.9669857 -4.150087 -4.907934 1.5880439 -1.6657665 -6.6251736 -6.003424 2.1914022 -2.316978 9.468894 0.10758 -0.6579674 5.0136237 -2.961535 5.99477 2.6648545 4.213084 -0.70890427 -1.1646986 -10.630312 -8.793179 0.28665257 -1.8497996 0.7721893 -4.438074 1.3944412 -3.6061652 5.1668944 -5.1272283 -4.4959254 4.627879 2.0697582 -2.290493 3.5054517 0.91112643 7.547217 6.4407063 -5.019154 -0.17548198 3.100536 -6.1467814 1.0478166 -6.6687565 -1.6668843 -4.4024677 -1.391124 5.544895 -1.381956 7.476033 -0.7480074 -2.714968 -4.5414147 -4.0221634 7.4624567 7.2368917 -0.90532047 0.27045295 0.91166097 -0.42610162 -8.086799 -13.566795 0.32255778 -0.85553294 1.7547485 2.160431 -6.8586154 -12.912586 -1.9457192 10.8586 5.7143016 5.552031 1.0298814 13.438535 -0.4207493 -4.9556003 -14.258412 0.24461354 -2.5902865 2.1527653 6.656412	(24Z)-4alpha-formyl-stigmasta-7,24(24(1))-dien-3beta-ol is a 3beta-sterol that is (24Z)-stigmasta-7,24(28)-diene which is substituted at the 3beta and 4alpha positions by hydroxy and formyl groups, respectively. It is a member of phytosterols, a 3beta-sterol, a Delta(7)-sterol and a 4alpha-formyl steroid. It derives from a 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol and a 4alpha-hydroxymethyl-stigmasta-7,24(24(1))-dien-3beta-ol.
71581002	3.3841903 20.438997 6.969954 -2.174146 -2.7963233 -46.027306 -5.296188 -4.202371 29.476034 17.760979 5.26372 -13.861377 -23.93775 30.737818 14.992549 -3.3467846 25.289228 -18.367193 -60.946064 29.5013 -17.115902 -41.034794 -33.482788 -7.3909326 -31.117949 8.5857525 2.0521538 28.61578 3.890877 -18.343025 6.8733983 -0.82739335 3.8096046 22.76327 50.565132 -4.28148 -11.7336 26.421253 -3.613171 -3.6085753 -30.337776 10.747235 11.068808 -0.061594505 -4.5573215 -5.555574 -0.44272995 11.002826 -3.4588492 49.082245 19.081131 -14.831053 27.407549 -3.0505521 33.23512 11.196997 -10.739422 27.649527 -10.523075 -1.480412 16.32032 -22.141243 -4.6121116 27.377401 -15.389046 -6.6518655 8.833979 13.484333 1.7218451 -22.127644 -6.982984 11.695079 -23.218288 9.552524 9.348085 -17.838572 -34.40211 36.369408 0.5459126 11.239129 -21.27828 -14.431025 -8.323694 14.457994 11.206162 -11.1726675 24.525967 -1.5270196 28.932165 -14.142575 3.9232438 -2.9322686 -5.938614 5.7769375 -5.6308165 -4.392533 12.832259 9.23763 -2.9274871 -10.650277 19.583996 -14.572593 -35.41621 0.12808809 27.933014 17.4742 -7.368918 -8.656296 -3.8041198 16.67191 -22.627382 17.507809 16.960205 -6.3925796 40.465412 -26.635689 -10.105658 7.7564807 27.74177 23.81829 23.288916 11.626552 -28.385242 -9.611785 22.572996 -56.154217 42.94079 18.496063 -31.360077 26.023306 0.79716015 8.745441 -33.631126 36.228367 55.276512 14.394641 17.725412 -3.0592022 35.994965 36.5395 -23.910557 0.85902256 9.930843 11.488249 43.263866 -18.346195 -24.024841 38.102364 -32.58424 5.7150702 14.883342 7.3835707 -24.446207 9.194113 4.351183 11.261447 43.01697 25.430094 45.997997 -13.871768 -43.38883 4.791945 -23.589851 -5.1293287 -1.3913349 -4.5414286 68.72018 17.537716 -27.293957 -3.1672466 18.352192 27.690853 14.853256 -4.5001087 -10.385671 -0.14620966 21.592665 31.388899 -7.5277667 1.3593652 -28.730127 12.072431 -29.533861 -1.2106891 8.959957 -8.823543 4.320045 -16.694605 8.705093 -0.67410356 20.91928 17.41478 7.8461275 8.742435 7.18788 16.287632 11.222868 0.40789175 7.2408752 9.229624 9.108977 -0.13260457 18.408045 36.671844 18.51291 4.4460607 -3.1716032 0.643947 -0.20276077 22.879368 4.248417 -8.957848 -24.49864 -19.549437 -9.554887 19.198149 0.049007207 -3.2132797 7.7415767 -11.893025 1.363206 -12.915941 -2.9361198 19.06403 -6.578275 -30.14183 -24.928232 5.3128705 14.258294 15.863128 0.6824733 2.7359622 15.66377 3.0866644 -4.176013 5.695614 28.680817 1.0381368 -31.606108 -23.362616 -13.545836 -6.789684 -8.870909 -0.6012974 11.97958 4.143237 2.2078707 -8.329592 -7.0789948 -12.937822 8.807885 7.9749246 -16.722513 13.6253195 17.04756 26.647552 5.259726 -35.91193 -12.26426 10.39635 -25.976076 -7.0576043 0.92220753 -1.9947879 -2.4992056 -16.061228 15.207923 4.5852156 24.402222 -4.4453015 0.313017 -0.92537814 -4.276828 9.167133 41.287514 27.972212 -4.4134526 -14.450105 9.702196 6.1778135 -8.720195 -13.060948 2.604857 3.4770994 19.043694 -26.304775 -28.4857 -11.60994 36.893864 13.157757 8.999396 -12.74327 51.188354 -0.8860966 4.8864985 -40.079327 -1.8574884 -12.777684 17.979446 12.971519	Avenacoside B is a steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted to its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. It has a role as a metabolite. It is a hexacyclic triterpenoid, a tetrasaccharide derivative, a spiroketal, a steroid saponin and a beta-D-glucoside. It derives from a nuatigenin and an avenacoside A.
24796647	0.34345418 1.6319089 -0.38296866 -3.5881069 -0.5722841 -4.8257775 -1.9597535 2.4276617 -1.6509526 3.2885752 4.9872236 -5.491438 -0.25312215 2.1180115 1.7414215 -3.722484 -0.6572375 0.96482444 -7.355372 1.7850251 -4.635639 -2.124357 -1.2785523 -5.970022 -2.5562992 0.85401076 0.41866824 7.532036 -4.97772 -2.4842005 -0.6064012 -3.0121856 -2.520786 4.5632586 6.2390423 3.900763 -2.6355367 6.011714 -3.0576289 0.58939683 0.78051496 -3.7410345 -0.0651816 -0.1327894 -6.1395645 0.45152846 2.0626383 -0.08888249 -1.5041516 4.9081492 4.1100383 1.6679106 5.030452 3.6995606 0.25533393 -2.1145082 -1.7218461 0.1848226 -0.976356 -3.8355353 0.11998911 -4.8442044 0.03870868 5.3634124 -0.5251703 1.1789846 2.29527 -0.015233725 2.3678727 -2.4910486 1.7075907 -0.3721499 -3.142888 0.72822285 -2.5642927 -0.686869 -4.417563 6.128755 3.838081 3.8856616 -1.9174793 0.0025491305 -0.8773397 4.0750856 0.35270673 -1.4776152 -1.1618478 1.6709175 8.070377 -2.9178228 -0.05703059 1.6717639 1.2403601 -0.7590464 -1.4293755 0.68980896 2.775624 -0.5670468 0.59651023 3.8882484 -0.0018117279 1.9758964 -3.9310803 0.5614344 -2.7800426 2.151928 -1.4052103 -1.7139115 2.2025275 3.9460578 -6.8441267 0.43287045 -4.609475 -1.7988333 0.8281145 1.1234483 -1.1399873 2.999115 1.5897765 7.974612 7.4859815 1.5251008 -1.8159927 -1.0396789 3.1403682 -9.300174 6.5583906 5.4461923 -1.468047 3.944376 7.008465 -5.134793 -2.4856257 2.7969854 2.489348 -1.8265423 3.8351169 0.22418651 6.936054 1.9925957 -4.847331 0.42099836 -0.58689594 1.5466626 6.7142534 -7.2735205 -2.9880152 5.781125 -4.24546 -1.2385104 0.77421105 -2.6280541 -3.1117516 0.39667958 -0.2726159 0.8024163 0.94294375 3.3860404 6.6555824 -0.455336 -4.9242473 1.9595139 -3.2965465 -1.8318502 3.5603194 -0.9911942 2.6183298 4.0862465 -3.9574564 1.9379146 3.2644482 5.6812496 0.57091117 0.6500232 -1.7323264 -0.9283416 7.455301 5.052816 -4.9171104 -6.241113 0.35295552 4.338606 -2.5187774 0.4392541 3.4184563 3.5146003 -1.1167917 1.450273 2.5895498 5.0403724 2.3337843 8.065818 0.47368696 -0.042335942 -0.12883817 -0.9398321 3.3543813 3.133545 1.9110934 1.0093505 -3.1746726 -1.9821228 3.8457382 3.878514 1.8739402 -1.4996581 0.082374156 -0.87760794 1.55358 1.7790288 -3.6261883 -1.1155412 -0.6434578 -4.176133 0.48024103 -1.0005788 -0.43919444 -2.0496533 1.860467 -1.6204885 -3.0729878 2.6431153 -4.2471476 2.1071115 -7.8188844 -0.45530683 -2.3711598 1.4074789 -1.7974002 3.796193 1.4629405 3.8654683 -1.3495727 -1.4308236 1.958457 -0.7317996 5.704618 -1.109625 -4.306528 -2.501033 -1.2454504 -0.5922519 1.7312574 -1.6895751 0.8014137 3.0791168 1.9480249 -1.7020179 -2.8682506 3.4076352 2.6030428 0.9372381 1.2687564 1.6333504 -0.86227816 -2.1342273 3.2597516 -3.322325 -2.4520104 -1.3813622 2.2712293 -2.69258 -0.55715346 -0.45479906 2.7519128 -0.1680198 1.33322 0.32164335 2.6538918 0.24906303 -1.3878945 -3.7057314 -0.17251131 3.716479 3.917472 4.812337 1.1525105 -0.7387538 4.551886 -3.3582604 -5.234597 0.70604825 -3.4913008 1.7854047 7.475921 0.08972362 1.4471171 -1.6918899 5.756348 4.2549148 5.8224635 0.35748628 4.442058 -2.824806 1.0970981 -3.415537 -0.050258756 0.7643797 2.2572594 2.3211315	(3Z)-9-methyldec-3-en-1-yl sulfate is an organosulfate oxoanion that is the conjugate base of (3Z)-9-methyldec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-9-methyldec-3-en-1-yl hydrogen sulfate.
179658	2.7307177 4.7045326 -0.16554707 -3.3396976 -2.530697 -5.0140586 -4.3829985 1.9032514 -0.8368503 3.6345818 5.2472343 -2.0462494 -1.4636458 6.321612 2.8575587 0.14926465 6.968966 0.059809286 -11.553939 4.54812 -5.7000623 -5.5810328 -1.6333098 -6.483739 -4.2003455 0.28973258 2.3922462 10.166912 -2.668488 -2.1396565 2.071205 -0.838542 2.1209188 7.0997486 4.9021187 4.685753 2.603211 3.2631052 -3.5019648 -0.5827688 -4.3819766 1.7957852 0.9978486 -4.1918354 -0.14002158 -1.6632162 5.98114 -1.9586617 -0.6185393 7.490091 5.4538755 -0.0049405247 5.147892 0.72034186 2.1184301 3.4544945 0.8486327 1.3597934 -2.5031064 -2.2899804 2.7883098 -3.872356 1.5981735 6.269247 0.14363346 -3.3880382 2.522343 0.3673316 0.017732546 0.25750515 0.33589983 5.165993 -4.9570875 3.1322906 1.0586153 -0.3551358 -6.3557825 6.2869806 6.2668314 5.234718 -2.587068 -1.7314262 0.52530134 3.255987 1.8893082 -4.4213953 2.921276 -1.0978688 9.557279 -2.9847245 -0.8091114 -4.732038 0.44129467 1.504837 1.3933573 4.4780087 1.2398428 1.9123894 -0.5912997 0.7347573 2.024126 -3.1151514 -4.1191854 -2.7929108 3.8359962 1.3347406 -4.955029 -0.07181461 1.1907835 4.77661 -5.0713973 -5.0634446 -3.5619216 -2.1213298 5.095192 -3.8421497 -0.6169354 3.0350187 2.2584488 4.8816924 2.653128 -0.074157566 -3.0962906 -1.7207057 4.975419 -8.844966 6.6616697 6.559322 -4.7979903 6.026054 4.1768017 -0.17864922 -8.237225 3.4857502 7.7900577 0.79101187 -1.1618824 1.016583 4.887121 5.5661345 -6.501639 -3.6261835 -0.03052032 4.1186137 8.161025 -9.130575 -3.7992828 5.366544 -6.63081 3.5789175 4.407195 -1.9478463 -9.576703 3.9473696 -1.2684531 0.6995853 5.0741463 3.366304 5.4213977 -5.7939878 -5.658132 0.051851153 -5.7577853 -3.8091345 1.3701332 -1.0244358 9.329842 5.979356 -3.7516444 -2.3030083 1.6673778 4.5533643 3.0500648 -2.449054 0.9452299 -1.2717195 6.4860353 6.2474346 -5.4861164 0.10388917 4.31003 -1.2757624 -5.6123376 1.720027 2.8432596 -0.6283835 -0.8395275 -0.05577437 0.04240702 2.6428475 2.1354237 2.5584817 1.085161 -1.983134 0.15031576 3.5284111 1.5052226 -1.1119444 1.2214018 1.3577162 2.315669 -3.8496015 3.6373794 3.023527 0.76431423 1.2797252 -2.5038576 -1.9069405 2.4157252 2.1882849 2.1756432 3.9770596 -0.974365 0.37614316 1.6906308 4.423209 -1.1616949 1.3627434 1.566161 -0.96062624 3.6876702 -3.4473581 -2.717761 1.2361048 -7.684265 -3.3640094 0.8844375 0.7352885 0.518736 -0.119645566 2.347293 5.4292016 1.4975557 -1.4005408 -0.1603396 0.252492 2.8136833 1.2125446 -1.3727937 -4.4124427 0.3774052 -0.8890356 0.5966407 -2.4260259 3.4813685 2.0807567 0.33897704 0.13541679 -1.6922042 2.1833873 1.8848268 6.8408628 3.783993 1.8764355 -2.9946282 -1.191796 3.2902813 -5.8261676 -0.13708043 0.096340224 -1.6271123 -0.50483364 -2.261594 -0.7432848 -3.1593833 -1.0777154 2.1042829 -0.0046493337 5.1633387 1.5128185 1.9784378 -1.650353 -0.7768197 3.2436023 9.258317 -0.9001968 -1.1465417 0.294288 1.1127515 -0.14312616 -6.906004 -4.507909 -5.185822 2.5434406 6.142466 -4.2085743 -1.167912 -1.3074136 8.350707 2.0642843 3.4502325 -0.76760054 11.589443 -4.4931755 -0.6832992 -9.664695 0.021199334 1.9811755 2.7981224 3.9565766	(2S,3R,2'S)-nadolol is an aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2R,3S,2'R)-nadolol.
15480180	-2.045214 5.9229293 -7.479944 -1.0929103 0.3180159 -5.6307917 -8.352721 1.2710168 -3.1069639 3.735604 4.8662815 -7.19191 0.20426714 6.8153014 4.08461 -1.2662458 3.0614445 -0.2398615 -12.383252 4.529296 -5.6227407 -5.3970566 -0.38599432 -3.397067 1.26338 -0.09799701 -2.3628192 6.2247424 -0.65563816 -6.546527 -3.8192487 -2.9791594 5.3767686 5.9509478 -0.97435737 6.5230184 0.34323412 2.8478773 1.0151645 0.7949875 -2.9516313 0.38333035 3.0239139 -5.335435 -2.7713304 -2.8911924 5.861339 -5.9762897 -3.1878443 3.849766 5.5522556 0.7859781 7.2961974 4.6513486 1.2053238 2.8053715 -4.0510798 -4.2427335 -4.3479996 -1.4415685 3.6783686 -1.0490533 -0.63021094 1.484013 -2.3897092 2.6072779 1.9988627 4.8382697 -2.3344693 2.838811 2.3840322 4.2228937 -2.5923994 -0.79907507 -0.6550374 -3.2011862 -1.1844167 4.2261963 7.379701 7.4013205 2.3035145 -5.2905717 -0.29045802 1.7622085 -0.8969691 -2.4545002 0.71755683 0.57973075 7.2354 -1.4090598 -0.39798576 -3.087682 0.5226621 1.6274118 -0.09968071 4.295764 -1.2390945 0.23204997 -6.4197826 -0.7857575 -1.369952 -3.7377744 -7.78371 -3.647367 4.6042185 -0.1758437 0.32410216 -2.6811955 0.20351577 2.0334792 -5.02531 -3.7344663 -4.304378 -2.798008 3.3082204 -1.4108219 3.943334 0.706956 -1.3553011 3.8002744 2.8883834 -4.644005 -5.475507 -2.682828 5.0819397 -3.3754346 4.1867757 4.0160904 -0.08224274 2.391114 5.570976 -0.48688242 -5.590031 2.274485 5.0617747 2.5789547 0.25330293 -2.106539 2.8277617 3.5376987 -1.4015468 -0.3819338 -0.48084363 2.273156 7.263286 -6.0343304 -3.8045104 1.6272453 -5.771807 -0.3198964 6.4710846 -6.270742 -8.910935 0.80632406 -0.7617397 -0.76544344 6.781551 0.36393297 -1.4094287 -3.7071743 -0.14419731 0.64930075 -5.17612 -2.3574438 4.323368 -4.7330685 10.309937 2.8727953 -5.18783 -2.8326392 -1.4568125 0.814434 6.9736342 -1.7666764 3.806045 -4.173791 4.9008856 -1.8339746 -4.5541143 0.037188083 5.6942806 2.1302981 -5.8132052 -4.3152223 4.9755745 1.581165 -9.38193 4.855576 -0.45474797 0.39192557 8.707039 1.4823303 0.94616157 -1.5673133 -5.907703 -1.6091882 5.169659 -0.7900913 -0.7545535 -2.6039894 -1.199552 -10.849701 1.8166332 2.1485012 0.26545063 2.438437 -0.0048439503 -2.8770933 5.496759 1.0182956 -4.170865 9.891913 4.641019 -0.15829939 5.9337387 -0.6938202 -4.817628 0.34904382 -1.5102966 -2.5407927 3.0979743 -8.689241 -4.0640874 -0.45949435 -5.22785 -0.58247674 6.074106 -5.4886274 2.2643585 -3.5402534 4.0059576 8.329748 3.3965647 -2.7351084 -1.5096285 1.5982208 0.6943469 -0.6298334 -1.3252654 -1.1658233 -1.3735794 -5.7250547 -3.0573914 3.4207757 -4.008126 -4.098641 5.8229923 0.33560723 -5.099424 -0.21311024 2.6204913 4.689513 0.8113537 -0.42305166 -3.8773544 -1.4979923 5.538148 -0.81974316 1.4024284 -5.38739 -0.04968123 -2.6690347 -4.559537 4.0322385 -7.0230765 -1.9384816 -0.7681828 -0.57011044 -0.0101181995 3.5311222 1.4005463 -1.5410904 0.270676 8.220639 8.484196 -5.4876075 2.1535807 6.1946673 -0.70108604 -1.9076424 -8.877814 -6.2236886 -2.1762736 5.9087334 4.481017 -1.299973 2.6950846 1.2335567 3.5165248 -0.78032976 1.1263554 2.0898771 4.4997673 -3.7367523 3.1858375 -0.88347787 5.0864396 3.240266 0.4501969 3.8151884	5-hydroxydiclofenac quinone imine is a quinone imine that is a metabolite of diclofenac arising from 5-hydroxylation followed by oxidation. It has a role as a drug metabolite. It is a quinone imine, a dichlorobenzene and a monocarboxylic acid. It derives from a diclofenac.
16211588	1.082999 2.0207396 -2.3505313 1.4234816 -1.7349818 2.1872156 1.0084016 -1.4628369 -0.20227472 -0.106743984 1.8019469 -1.1626881 -0.0449512 -0.12487388 -0.41932803 -1.4048214 -0.29956883 -1.3625062 -1.6664507 2.2256784 -1.6485488 1.8009975 -0.55272764 1.0458646 -1.4222847 0.48268026 -1.0984511 -0.116071716 1.3244643 -1.3576281 -1.360199 -0.8146132 1.5293524 1.6511128 1.0615625 -0.50962245 0.9089978 0.987079 1.8185918 1.957361 -1.5943291 -1.9677219 -1.0669334 -0.85001236 0.16193072 0.19470306 2.49381 -4.1593475 -1.9949049 -1.6737227 1.3861423 0.62831557 2.0018275 1.2855587 2.7173944 2.9486895 -0.9092849 -0.28137916 -1.9265113 -0.08694056 2.3935502 -0.33275408 0.21927232 1.6848762 -1.2237226 1.3491648 0.92018723 2.8481023 -1.3667783 0.4939897 0.17138687 0.536854 -1.5664853 -1.373874 0.79267645 -0.24078098 1.234791 0.21421173 2.8335662 1.8839426 0.06911908 -1.3477689 -1.3158814 1.4208506 -0.85336345 -2.750886 0.8860239 1.1983665 2.200284 0.9432839 -0.22532988 -1.8797649 -0.8934593 0.05919704 -2.2609048 2.228866 1.5949008 -0.5526396 -0.2783059 0.22236055 3.3556309 -1.3267047 -2.3624432 -0.12880623 -0.008937493 -0.9744645 1.3236057 2.244032 0.20740598 -0.24946639 -0.51656747 1.192415 2.1104121 -0.2074646 0.35456678 1.0139189 -0.53721 -1.6772763 -0.9585109 -0.65726286 0.46928573 -1.9369981 -1.7446816 0.37320694 -1.7324452 0.35169548 0.2729834 0.21577594 -0.29436338 0.49338177 0.71977633 -0.71650374 -1.4425628 0.54376477 1.1616197 -0.29827636 2.9854498 -0.25175923 0.9147709 -1.0413052 0.31095105 1.0365978 -0.037188333 -0.59930295 1.1129981 -0.1969844 -1.6747497 1.7529833 0.5542304 -0.103914425 0.81011736 -1.1482177 -1.1294557 0.09713669 -0.5667588 1.5515625 2.6936913 0.23224884 -2.5895123 1.1109533 0.8018882 -0.6088898 -2.0514796 1.8072333 0.61528367 -2.8666623 3.3831544 1.1762519 -1.3905175 0.4976819 -0.9687946 -1.2021577 1.0710441 0.32558495 1.1071297 -0.81625485 0.9442109 -0.31251526 0.6341933 -0.76579523 0.3114428 0.7459704 -0.0059705526 -2.1795998 -0.2004874 1.141717 -2.538256 1.7631125 2.6168337 -0.37038115 1.8325868 2.320153 0.2195049 0.8155103 -0.78108776 0.62479913 2.6194196 -1.0115652 1.0001061 0.82922816 0.45448875 -1.9426446 1.9466496 1.5962572 0.6819575 -0.11167008 0.14255404 0.15827982 0.5675348 2.2175145 -1.5017465 2.3362732 1.5846534 -0.0961903 2.2088695 -0.15151949 -1.5946954 1.5201633 0.21060881 1.7589971 1.4938707 -4.970442 0.8004203 1.3648202 -0.9964502 -1.7988011 -0.28777725 -3.2574716 2.38413 -0.26368785 3.6196504 2.7623727 1.5018525 2.467597 1.0660994 0.94993126 0.041976664 1.4419743 0.03502346 1.668059 0.97938997 -3.6359575 -2.32881 2.2320335 -1.8755565 -1.8521166 1.8520002 0.14563087 -3.5219262 -2.3427093 0.058744334 0.47709763 2.467736 2.7658653 0.09233568 0.7215473 0.30735433 -0.93088347 1.6108005 0.5044054 0.3795321 1.3131926 0.8666674 0.5213549 0.14061642 -1.6120604 0.23424119 -0.98559904 1.751003 0.62672246 0.4681906 0.61556906 1.439518 1.2590523 3.1143575 -3.1400409 1.6414082 1.004746 -1.2817315 -0.80476844 -1.1209474 -2.8601496 -3.104423 1.7853763 2.4742808 -2.604206 -1.1165653 0.20013976 -1.5413191 -0.19939822 1.7173024 -2.7389345 2.056276 -2.6801562 1.2185783 -1.439276 -1.2560943 2.1696646 2.1259205 -1.7598635	Iron dichloride tetrahydrate is a hydrate that is the tetrahydrate form of iron dichloride. It is a hydrate, an iron coordination entity and an inorganic chloride. It contains an iron dichloride.
10349856	-3.295635 8.967911 -1.9486428 -9.869477 -3.7127419 -19.534466 -7.351291 3.7170076 -2.305976 1.5198324 13.409205 -14.930425 1.4583893 11.4052305 6.323569 -2.3632987 4.6259923 -1.9257324 -23.921206 8.945546 -6.6118517 -12.639161 1.0073271 -12.712577 -2.9158566 -5.949241 0.37108302 20.754509 -5.3325953 -9.999714 2.159104 -7.2987123 -0.3520763 8.811233 8.053308 9.900381 -1.9106718 9.782378 2.8734815 2.2332387 -4.05728 9.006728 -1.8451753 -14.003223 -5.7247143 -6.299332 11.292382 -3.0180106 4.065095 14.60671 16.446663 0.5510814 6.807508 7.842084 4.3872113 -0.86936635 -2.9913661 -5.7516003 -7.68108 -5.095126 -5.147004 -6.50876 0.707558 9.836563 -6.7280006 5.114131 7.29159 -0.23450038 1.3936837 6.8677692 5.057446 8.636086 -11.800554 5.6062264 -7.5771284 -5.1176047 -18.105328 15.33716 12.610613 15.624962 -7.736022 -6.894094 -4.430382 3.6067212 5.0933414 -7.6488895 1.1485378 -0.9243693 20.822767 -5.6305346 -6.212574 -8.912026 0.44408432 5.747097 0.10801186 4.0547886 8.141827 -0.64584744 -5.029425 -2.1312537 5.8771625 -11.864087 -12.39326 -7.923837 -1.8776928 1.7086155 -6.315388 -10.943238 1.1447839 7.2475157 -8.055303 -9.136569 -13.033747 -0.72533613 9.87562 -4.101156 4.199595 6.1353874 3.9870625 11.166706 5.645684 0.27943 -4.260601 -3.7773528 11.25968 -19.253447 17.720644 18.552727 -6.4439216 6.6216946 13.596494 1.3511522 -20.452568 8.663832 16.820791 5.5267243 -5.0041165 -0.3980987 17.185804 11.609649 -9.409183 -4.0304 -10.972221 7.6511626 21.417112 -23.330246 -1.76913 5.1614394 -11.7662525 2.2645063 10.6484785 -4.820039 -26.230165 5.549297 -1.8753345 3.4484563 11.780665 6.415644 11.243879 -14.235988 -15.093214 2.036145 -4.548592 -12.971071 8.558605 -7.6137047 22.546638 16.317879 -10.944441 -0.43099868 3.9229643 11.879725 8.741968 4.905593 -0.31842732 -6.280401 14.897422 9.411981 -13.578941 -8.420303 9.4137745 -1.6299185 -15.681666 -1.2345314 4.9597464 0.2742052 -16.230665 9.059891 0.6461915 6.7954235 12.495228 9.569025 5.1769342 -2.3158612 -4.968275 -5.4882116 11.798364 2.9920187 -0.17738272 -0.32541618 -4.573101 -10.861328 4.7462573 8.272319 1.5197561 -1.0482998 2.4046907 0.98464096 10.536918 7.63227 -3.83073 4.60329 0.4116892 -2.176902 4.768845 6.379475 -5.3986783 3.659572 6.2509913 -0.78951025 0.5309278 -4.051366 -13.875504 2.038465 -18.08608 2.502932 7.2405653 2.0037851 -2.341303 0.927904 11.311412 18.188734 -2.8426206 -9.867263 1.32826 3.6350539 4.559576 -2.043951 -6.3675456 -4.3398247 -0.530827 1.4884301 -0.41716164 -3.102339 3.6687667 -5.044648 4.2349315 1.3335087 -8.185976 1.6012986 3.921608 9.138417 2.0869315 -1.202739 -5.737358 -2.3255162 7.4275146 -7.7845445 2.688655 -4.888376 2.5494926 -10.084916 -5.415485 1.3011633 -6.9429593 4.897147 -2.89677 1.8508133 5.531639 2.3022847 3.582233 -6.6523266 2.4206278 19.106033 19.577942 -1.4425167 3.6430821 0.33241695 3.9705186 -3.4154258 -18.72975 -9.046291 -8.767139 11.100112 9.048827 -3.6192608 9.538194 -4.1132183 10.753032 0.35065597 11.408023 3.395429 15.843553 -11.170989 2.3140666 -18.318966 -0.09620031 -0.99585605 3.8236902 9.608308	Curtisian C is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy group at position 3', hydroxy groups at positions 4 and 4'' a (3-hydroxybutanoyl)oxy group at position 6' and [3-(acetyloxy)butanoyl]oxy groups at positions 2' and 5' respectively. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is an acetate ester, a member of phenols and a para-terphenyl. It derives from a 3-hydroxybutyric acid. It derives from a hydride of a 1,4-diphenylbenzene.
91858730	-4.789343 10.7845 4.9983106 -3.6047778 -3.8297617 -26.977957 2.3066945 -1.128185 13.112026 6.7595577 2.6539524 -7.032838 -11.043533 4.8242846 4.6626515 -1.0409696 8.012097 -11.218185 -30.228878 15.963699 -8.607766 -24.156025 -16.139801 -8.360725 -9.049382 3.7725947 6.963478 10.06479 1.3362721 -10.691357 4.7556562 -7.0481567 2.1456356 13.571872 20.34491 3.601406 -7.772365 14.359887 1.4336889 1.5597606 -14.3375025 7.711661 1.3183479 -0.027963161 -6.0073466 -0.06015089 -1.3760147 11.105276 -5.6928067 26.554577 12.323217 -3.6200411 13.408699 5.2276316 17.848673 1.9268568 -2.5804262 17.223946 -4.274745 -4.682997 9.315512 -11.191411 4.5397005 12.038858 -10.4508295 -0.4303522 10.290894 4.5881667 -0.4663906 -8.305594 1.504221 6.8648915 -17.16875 3.1754014 -0.9119371 -7.364904 -21.090431 13.598121 1.80161 4.9056854 -14.954721 -11.486215 -7.191844 5.5823174 9.526666 -6.8336287 11.376978 4.7812724 13.7596445 -1.842176 -0.9331211 -0.93178076 -0.7613442 8.019035 -2.9038234 0.34735847 11.738044 2.4473276 -4.020818 -5.751299 14.421638 -2.2249339 -19.429478 -4.2260976 11.163161 2.5888948 -6.4637513 3.8759022 1.2554228 9.808133 -10.50807 4.85784 1.7882552 -2.2648296 20.202797 -13.110471 -6.3525505 9.57099 13.749228 11.4923 9.120989 5.375735 -15.362774 -5.181155 11.620951 -22.464378 20.739017 15.182352 -15.572214 11.714723 0.6465393 10.169486 -22.324728 22.67385 28.983171 2.2446923 3.862801 -3.8271139 28.209955 17.463999 -9.887463 -1.6524966 3.9222386 8.768308 28.578522 -16.259575 -10.27851 22.08864 -14.789732 1.7068288 6.6943326 7.2904034 -16.470396 6.567354 4.4666834 5.925953 25.850536 14.967705 26.674679 -6.994294 -24.95057 -1.3378358 -13.42142 -1.9621216 5.614256 -4.727916 36.247063 9.539831 -17.225395 1.4327794 9.683781 14.924478 13.131894 -3.4594312 -5.9326797 0.88844836 24.580421 22.498655 -6.6603594 -4.622323 -12.565621 0.10658948 -15.323413 4.556453 2.937883 -1.8240339 1.6303389 -7.43405 7.512871 0.54933965 12.009664 8.54608 5.4737115 5.4413743 2.4579709 10.3601 7.529622 3.0633235 4.611333 2.001592 -0.23581278 0.17050017 7.931086 17.348904 7.39415 -1.8766503 1.4751859 -1.0877053 1.3611213 9.73364 6.0372396 -2.7560718 -8.594126 -3.1269886 -3.3978953 11.181079 -5.6681275 -1.6162051 9.177477 -5.630186 -0.9216604 2.257515 -4.0405354 15.512821 -10.734911 -10.716682 -11.967492 8.954261 1.4258972 9.983492 0.98217493 4.3440375 0.7671773 0.6102145 0.14068621 0.04506336 11.437213 0.2484579 -20.481024 -11.630209 -1.5869746 0.253206 -1.4734447 -4.0114636 11.81353 0.56438196 0.23317824 -7.4784737 -6.038378 -1.4622941 8.452898 5.1624975 -7.74931 8.911917 6.5059276 8.300478 2.5889432 -17.151073 -6.815552 4.837188 -8.05451 -10.29509 3.0025432 -1.2125995 2.3577793 -4.4248385 9.961099 7.653491 15.790134 -6.417066 2.66651 1.8892528 -0.8897437 3.015958 20.565823 18.756662 -4.229827 -8.70431 7.7776546 8.555117 -2.2145398 0.19031587 4.7155495 1.4923377 13.951924 -11.740033 -8.32049 -2.1386557 16.233416 3.4131527 11.589498 -12.649991 26.205702 -5.3531384 2.6257346 -25.243128 -4.6323023 -5.37832 13.159354 7.8895626	Beta-D-GalpNAc-(1->4)-[alpha-Neup5Gc-(2->3)]-beta-D-Galp is an amino trisaccharide consisting of N-acetyl-beta-D-galactosaminyl and 5-glycoloyl-alpha-neuraminyl residues linked respectively (1->4) and (2->3) to beta-D-galactose. It has a role as an epitope.
638122	0.83190286 1.9039791 0.04620841 -1.4813192 -1.0416001 -2.2131512 -1.8252641 -0.11028604 -2.720873 1.8270855 3.82444 -2.164439 1.5015569 0.5613138 0.76440215 -0.9523177 1.6503558 0.49515048 -3.575993 1.6603292 -0.74928856 -1.3997339 0.63036317 -2.681309 -1.7812253 0.6804757 1.0116363 3.470542 -1.1659193 -2.5096288 -0.28872466 -1.2738503 -0.6169414 2.212024 3.32038 2.0929573 0.32670483 1.8684928 0.66635084 1.8023293 -0.3861342 -0.23296867 -0.37824124 -0.8197713 -1.7474859 0.78903955 -0.01785104 -0.011175126 -0.46699846 1.204754 2.054775 0.9643912 0.49011678 1.4543763 0.51573795 -0.17352763 -0.6969521 0.9596406 -0.10428757 -1.2447202 0.3197774 -1.4463922 0.37589866 2.671847 -0.30676347 0.42586407 1.0808032 0.6661376 1.5543416 -1.779706 1.5745221 0.4079675 -1.8310683 -0.4538439 -0.44995952 -0.38591352 -2.1152484 1.9172753 1.3606648 1.1113076 -0.7960748 -0.3493411 -0.22991002 2.655183 0.788635 -0.6794325 -2.1859303 -0.59869343 2.1690216 -1.3619659 0.5221778 0.37261057 1.5967366 0.57187414 -0.613565 0.22326863 -0.08803907 -0.28544456 -0.5353778 0.381572 1.201473 -0.7603251 -1.5433031 -0.2065987 -1.0879214 1.2437724 -0.6116348 -0.105675325 0.23421365 1.5128862 -0.7173398 -0.4582194 -3.0377648 -2.2996676 0.59261364 -0.10562369 -1.4172258 2.9849083 1.2895975 2.0430264 2.3546515 -0.5461283 1.0423896 -0.54756045 2.022574 -3.3010209 2.881367 3.0553422 -1.5557846 1.8458351 1.2482535 -1.3978301 -2.8095634 1.3690269 2.1185734 0.028464753 1.0594733 -0.18621495 3.894529 1.8034147 -0.08912574 0.122354284 -0.022502292 1.1202962 2.2271333 -4.1878443 -1.6581855 2.068678 -1.2090739 -0.18646207 -0.9084956 -0.75728315 -2.5910106 0.9304336 0.41432327 -0.16331393 0.5578525 1.8277506 3.3313005 -1.5229127 -2.8525443 1.2312849 -0.076370716 -1.1805644 1.7003565 -0.4007554 1.8832499 2.9632401 -1.5214965 0.35854384 0.25479853 2.9739907 0.33511585 1.5319616 -0.5858003 0.36761644 3.1262832 1.4737934 -1.0734215 -0.99609464 0.6870605 -0.4507966 -2.3150568 0.04083328 1.752583 0.2212261 -2.0936325 -0.040014 0.06471412 0.9908799 1.2306932 2.2054174 1.0877445 -0.1491991 0.91338253 1.3774701 2.9616873 -0.00763008 1.2804182 0.6153239 -0.13283095 0.55682683 0.42371947 1.067948 -0.412375 -1.0539607 1.063351 -1.582169 1.1811159 -0.51089615 -0.74218154 0.96506435 2.0654755 -1.6710045 2.0824826 -0.26291063 -0.29507622 -2.21358 1.0334667 -0.5176612 -0.44699183 2.3385708 -2.4319062 1.6631128 -2.8702402 1.4552964 -1.9525797 0.8299037 -0.84074664 0.9438286 1.0921474 0.9497659 -0.42932963 -1.3729689 0.2965685 -0.23141387 1.4112649 -1.138433 -2.6480093 -1.5589616 -0.98614806 -0.113406405 0.18011458 -0.121847585 -0.06321787 0.2779824 -0.3881687 0.1261523 -1.4797312 1.3414887 2.2233546 0.92631304 -0.92293245 0.5636744 0.6622703 -1.324713 2.533724 -0.13779253 -1.3565732 -1.7950962 0.73782754 -1.3524623 -1.9457045 -1.282814 -0.429516 0.8674586 2.5871592 -0.61578673 1.5638561 -0.88978183 -0.7471325 -1.0569898 0.7841217 1.3198359 -0.67835283 2.0435038 -0.47489342 0.6620259 0.9005959 -0.7020497 -2.3614216 2.3273978 0.50893795 0.8953427 0.6820324 1.2696637 0.5210401 -0.98816967 1.2116451 1.646461 1.5172416 -0.29502654 0.8820414 -1.1201706 -0.014919672 -1.1159717 -0.031827614 0.21163441 1.0310911 1.2396809	Pent-2-enoic acid is a pentenoic acid having the double bond at position 2. It is a pentenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
5482	-2.7788906 7.878241 -3.5161996 -4.5228686 3.2957392 -6.063052 -13.002043 2.3882527 -3.7220507 -0.5847731 6.649337 -6.296679 1.063842 7.9002724 2.218335 1.263546 -0.1211731 2.903408 -12.370775 5.4386873 -7.584656 -1.9460237 -1.1987191 -7.506517 -1.7089131 1.5669944 -3.8680675 9.586256 -1.3896488 -5.494141 -1.2567248 -3.0458982 6.454913 4.119403 -0.23415217 5.688308 5.8989773 0.4646243 -0.97347665 -2.117345 -4.9264016 -2.1276116 4.927873 -4.6236396 -4.7300053 -4.285283 9.167879 -8.085802 -1.6654565 1.0643367 6.357825 1.1013187 8.634657 2.1332483 0.3332536 1.4527407 -3.630501 -5.2876577 -5.777107 -1.4944422 -3.0111935 -2.2261546 2.7894986 6.6280236 -1.960903 2.237068 -0.06111966 0.75404906 -0.6422061 3.3945103 0.6861957 7.834159 -0.547506 -1.0946207 -4.881384 1.5944767 -3.205605 6.6844954 8.424615 8.321528 2.4966722 -1.9951787 4.0124335 -1.5762912 -3.0966554 -1.2342353 3.5314114 2.5635061 12.757934 -1.6782843 -3.654004 -8.445877 1.539972 2.366337 -0.37776893 4.065005 -3.9335897 2.5878818 -6.294658 0.62642556 0.5479754 -2.8899953 -7.359721 -5.2483544 2.3437529 -0.07770547 0.8694186 -2.5422456 -0.19393171 5.48426 -1.988162 -9.830872 -6.0637255 -4.2520576 4.5615 -3.0715382 4.354096 3.677447 -0.24935111 5.359204 3.7994635 -6.7873235 -6.486225 0.8355495 5.7769732 -6.4933844 7.842235 5.566254 3.1704347 2.615099 5.7463255 -1.3104097 -9.865749 6.386362 9.846278 3.6477814 -1.7924304 -2.678365 4.465624 3.4361405 0.22847234 2.8950949 1.4704876 0.062493455 7.999014 -13.376436 -2.9148214 6.1696825 -9.806424 1.4965261 9.229703 -3.4429235 -8.946882 0.72760993 1.0299326 0.43896055 7.399971 1.6802546 -0.502622 -7.8501163 0.8654035 -2.032571 -9.315487 -5.373183 0.85766906 -6.956697 15.653085 3.910035 -2.0298395 -0.8176608 -2.4968343 -3.272155 9.224938 -3.0466428 4.1271954 -7.305513 3.9644175 -4.661952 -5.689624 -0.84037924 6.7480984 0.62979573 -4.2185006 -4.660672 8.733312 1.4595218 -6.9533486 4.2173734 -3.7784855 -1.8275086 13.927135 0.02657045 -0.6856339 -3.3577325 -3.9822683 -3.9028559 0.9110763 -4.9156127 -2.5537682 -3.4016948 5.0338817 -10.513027 4.1075945 1.3480622 2.1870797 3.170505 -0.98557025 -3.5170476 7.19586 1.1508931 -2.2051685 7.5123734 5.4184318 4.091729 3.496306 2.180459 -3.8588297 2.9202447 -2.2126715 -1.3103329 7.0181065 -13.686009 -6.6803665 -3.6352344 -6.891082 1.5546248 4.4608574 -8.169549 3.0713496 -4.724636 4.339516 8.921391 4.1943865 -0.8433421 -0.9946394 0.5640014 1.2482004 2.905505 -0.8282449 4.2196 1.0186788 -8.257988 -3.7402754 2.8632967 -0.516269 -1.4771492 6.6281943 0.6634181 -7.0210543 0.13817851 3.5386665 5.837204 6.7012596 -4.01585 -5.6868463 -1.8428494 3.8431487 -2.418514 -0.44083822 -5.778472 -0.18847625 1.1787018 -3.9984453 5.2385945 -4.760063 -3.1891437 -2.5397105 0.7747178 0.5362981 5.0575314 1.0121868 -3.1593366 1.9255632 7.494001 15.065098 -6.0296454 3.646965 4.0790386 -5.7341385 0.4024222 -6.0889916 -7.8715897 -5.122492 6.4618573 2.9072752 0.3848871 3.42852 -3.6953866 0.95683247 -2.36409 2.2756958 5.9400954 3.9875946 -7.5121408 5.575453 -1.4625504 0.6736875 4.9931803 -0.41514063 1.0787854	1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole is a member of the class of imidazoles that comprises 2-(2,4-dichlorophenyl)ethylimidazole carrying an additional (2-chloro-3-thienyl)methoxy substituent at position 2. It is an ether, a member of imidazoles, a member of thiophenes and a dichlorobenzene.
5461053	1.4742265 2.8051994 2.1587043 -3.5185027 -3.8217657 -7.346573 -0.66785216 1.873397 -1.4531997 1.8036865 3.2496665 -3.6320226 -0.26613683 -2.042566 -2.6145499 -2.404085 -2.2182055 -0.41461164 -3.9264433 2.0467348 -6.446925 -5.7384815 -2.899756 -4.6964593 -2.0085266 2.2549918 2.6784847 2.5812762 -1.0974028 -4.605193 -2.5889196 -5.899898 -0.5700617 2.7050834 2.5800545 1.990097 -0.84112483 3.6580765 -0.49628374 7.992234 -3.7111716 -1.401354 0.6054914 0.4189521 -2.683656 2.0170882 0.2757194 0.3740928 -3.2903285 1.771769 6.013529 1.3240923 1.6787201 3.1965218 3.5678353 0.46473756 2.6284943 -0.23923075 -1.5460765 0.072170295 0.6163694 -1.9678167 0.7591141 1.328259 -1.4954273 1.7508103 3.5669646 0.19719899 1.4905206 -1.0938451 2.5989172 3.726715 -3.8677168 -1.844137 -4.2953477 -1.6960496 -2.9642327 -1.3978013 -0.9315398 2.6184683 -3.1618314 -4.9910913 -1.9216169 1.0002527 1.7878048 -3.1398394 -0.8999807 5.153678 0.21093899 2.0204263 -0.9485899 0.5757531 -1.8964444 2.0661724 -2.844459 3.0267713 1.1135638 -0.9942235 -2.8358176 -0.5711295 2.9568381 -0.8315058 -2.956025 -3.642834 -2.7002168 -2.1242576 -2.2491045 -0.83602536 -0.4366799 1.8698806 -1.522243 -2.739541 -2.6516016 0.92581975 3.2230153 -0.36078012 1.9886281 0.23057249 2.8810632 1.4056615 3.7634888 -1.7595168 -3.2108898 -2.3373818 -0.121689856 -2.3732154 4.2403803 6.2502 -0.11551169 -0.44753116 4.0367255 0.015267849 -3.9109302 1.6724651 3.228127 0.84997636 0.8012381 -1.2691753 7.408871 -1.2957067 -0.80171114 -0.78635263 -0.12507626 4.758135 5.6067567 -4.6196165 0.8207131 2.138476 1.6494644 0.5098845 -0.3692282 0.80004096 -4.6192102 -1.9910299 1.684812 0.6530279 5.105449 1.3533773 2.2829063 0.415082 -5.5726132 2.187665 0.0459774 -4.478184 0.52577007 -5.8535953 4.412997 1.4263561 -3.3381884 2.219939 -0.8434884 3.153331 1.2665467 0.8831152 0.09407561 -0.85813683 4.800607 4.375552 -0.62505925 -6.319507 4.1226125 -0.2983322 -4.0289435 1.7250813 0.7605088 -1.2607638 -3.2624636 1.7181301 2.4922242 3.5539134 5.117379 6.049263 1.2785846 -0.44310138 -3.8178942 1.2808037 2.688228 1.9538321 -0.48095876 -2.718296 -4.6586056 0.09700599 1.9779648 3.7952056 -0.07392422 -1.2442601 2.6174507 1.5375896 3.2066057 2.796807 0.24247725 -1.665329 -0.4254093 0.77890176 2.746179 -0.05193887 -4.82613 -2.605257 1.8418025 0.84607613 0.05393204 1.6251138 -2.540621 2.528541 -6.173179 -1.156001 -0.07619252 1.4173071 -4.0167346 1.5702609 0.43209708 3.187109 -3.007519 -1.093673 2.9782972 -1.2014776 3.3738618 -2.0726461 -0.71427965 0.022898719 2.6673396 0.35539165 -1.047975 -1.3316449 3.587442 -2.4815183 -0.63722384 2.3483958 -2.4397542 -0.119303435 4.8096223 2.552072 -2.0071352 3.0046337 -1.778596 0.14613333 3.5129359 -2.7373595 1.1470813 -0.3051273 2.6399117 -3.3294268 1.5642443 -1.0935804 -0.7087936 2.420325 0.64807606 -0.08005765 4.1782494 -2.9753249 -0.54715264 1.1031079 3.6061366 5.0926194 4.7571583 0.8960929 2.355182 -2.4390776 -3.3382168 -1.7066393 -2.165179 -0.66456234 -2.118731 -0.96520865 4.4349384 -0.5113075 0.9027 -0.4908969 1.6331458 -0.51953995 8.232537 0.9301278 3.4024494 -4.4064484 -1.605015 -4.503363 -2.3262353 0.048667282 5.4584246 1.5835931	L-threo-isocitrate(3-) is an isocitrate(3-) that is the conjugate base of L-threo-isocitric acid. It has a role as a fundamental metabolite. It is a conjugate base of a L-threo-isocitric acid. It is an enantiomer of a D-threo-isocitrate(3-).
301590	1.4625641 3.1614883 0.33528173 -5.1529574 1.5810686 -4.3641896 -1.3066801 4.460906 -4.4792337 2.3956769 3.1449707 -7.753169 -0.02908609 -2.4115596 -1.4737394 -2.9416535 -1.3716489 2.9652188 -7.201049 0.5133605 -4.8276353 -3.9386609 0.6946708 -10.106198 -1.7058462 4.860729 0.8743709 5.9529743 -4.45339 -4.530443 0.64977795 -3.6929998 -1.0204846 5.2061143 4.474624 5.190923 -3.7933147 10.382974 -1.9851105 6.173818 -2.7978742 -5.2814174 -0.5475924 -1.150065 -7.9392924 0.02489151 -1.9750329 2.549725 -0.07545082 5.918333 4.773015 3.4290636 3.8879998 4.3219357 3.1271884 -4.845882 2.1426284 -0.56121236 0.7649438 -2.8608494 -0.81011784 -9.096117 2.5282342 9.554376 3.9510715 0.5157266 0.14921507 -1.1916535 1.8576481 -0.92982817 0.31857628 -0.8383696 -3.767932 4.6244063 -1.8161061 0.19892801 -0.52180576 4.2499437 1.1906227 1.4610109 -5.706862 -1.9729388 0.53196687 5.4783535 2.1943712 -2.0663254 2.557173 2.5951083 8.954461 -3.5046263 1.4820578 4.707751 3.2442095 -0.4609274 0.9719258 0.07777105 0.18668717 -0.7767989 3.1596115 4.771819 4.051747 3.1650486 -4.30074 -1.8222028 -5.643558 3.7350607 -0.3849544 2.4834552 1.5449817 6.7319283 -3.8149047 3.456591 -6.3201427 -1.4223938 0.9319631 -1.4357169 -0.49393225 4.049536 4.224861 6.797906 7.53153 3.3089461 -5.800874 -1.0692884 1.7928214 -8.855233 5.311087 8.198548 -0.46996045 3.4279044 8.685467 -4.374287 -3.7808282 3.196325 4.9930873 -2.5826335 2.580643 2.4615438 11.187697 -1.0657694 -5.73396 0.39049745 -0.37621933 4.214734 8.591085 -11.228983 -3.713933 7.326954 -5.306893 1.858392 2.1827133 -0.7082367 -5.9574094 2.6624384 -3.5401976 2.7089071 5.6035514 7.8877106 10.416971 -0.22656575 -7.619289 1.5297073 -3.9003253 -5.6703973 5.094599 -0.031358004 6.1123667 6.150374 -3.4471865 5.1279817 2.5963001 7.0922236 0.001850009 0.8757031 -2.0800607 -0.046544865 10.556441 4.702864 -9.118212 -10.48103 1.3705776 0.18236335 -4.600458 1.3941574 5.94514 3.699962 -2.742261 0.7112049 4.7740045 7.060628 2.8381882 9.642439 -2.3328962 -0.33320946 -0.69803554 1.53402 1.548989 4.939828 3.9133215 0.58917373 -5.2992334 -0.7033824 2.2984953 3.2718086 1.1569654 -5.7794604 0.9792511 -0.001406854 1.0140041 1.5033258 -1.9108855 -0.16536367 3.7071006 -6.3611674 0.7069476 -1.1291405 -6.0344906 -2.0289407 6.368379 -3.4157684 -2.8682387 4.859955 -3.421266 4.4066696 -13.889138 1.4178319 -4.068298 1.7375727 -5.267114 5.6505027 0.21877778 1.792753 -4.178024 -3.6811953 1.325683 0.177704 8.221218 0.5075526 -3.8970776 0.2704141 -0.63814974 -2.010577 2.4761412 -1.5675665 3.9228494 1.7711773 1.3105106 -2.004506 -4.0510745 4.2664165 5.4531136 -0.098755985 -1.6702049 2.3978803 0.08490593 -2.3588417 5.4299183 -5.2056155 -4.797966 -2.5737927 1.3753142 -4.9071355 -0.29144463 -3.3562374 3.7022939 0.8142109 1.2015435 -5.4988904 5.9448237 -2.5507367 -3.173401 -2.899527 0.8538694 2.2428205 1.581197 7.1963625 -3.6106987 -3.5190673 4.412184 -3.4363415 -4.8826685 -0.54604435 -0.8804835 -1.5009166 6.525347 2.1562424 1.258648 -0.2528813 4.679321 2.9178808 6.507375 1.1656333 5.1668563 -1.6419536 1.4005221 -7.7335563 3.577077 -0.43081513 3.8902323 4.7165604	3-hydroxypalmitic acid is a long-chain fatty acid that is the 3-hydroxy derivative of palmitic acid. It is a long-chain fatty acid, a 3-hydroxy fatty acid and a hydroxypalmitic acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 3-hydroxypalmitate.
3772821	-1.4189254 2.1351879 -0.2761669 -1.1697998 1.0348808 -5.488856 -2.3344073 2.2734501 -1.8465999 0.8366082 2.2334456 -3.3458514 1.9029582 4.4274497 2.8697453 -1.294275 2.2278938 1.414469 -5.4820094 3.2796836 -3.8243532 -3.524232 -0.13175054 -4.9377046 0.9373198 0.2022419 0.2539108 4.487759 -2.3085744 -2.545787 -2.9238214 -2.7299037 2.812063 1.7057567 0.37735546 2.4142842 1.0609559 3.2736042 -0.8968469 2.6473973 -1.3771873 -0.04283291 1.3652052 -2.3505268 -0.97374356 -0.69874763 4.1569295 -0.91013026 -0.23013799 2.8658478 3.6043646 0.6122731 3.3388674 3.1127586 -0.4983184 -1.0073843 -1.9138141 -4.241013 -2.6081734 -0.4010891 -2.3535326 -0.3004406 -0.7035826 -0.030327931 -1.4459769 0.67594457 -1.2423594 -0.06137579 -0.17404675 0.7802414 1.2218293 2.3805058 -0.99074906 -0.96098423 -2.1729085 -1.2947389 -3.5431063 2.5578318 3.2305548 5.0349755 1.9466791 -2.4227903 -0.20989928 0.3608386 -0.8886989 0.10787993 1.1803656 0.27058628 2.2969933 -0.94115525 -1.172313 -0.780839 -1.247901 0.5802726 -0.13693482 1.0329715 -0.120229125 0.26564673 -5.207828 -0.97427106 -0.99308443 -2.9770136 -4.819343 -2.8001487 2.2774763 -0.5500895 1.4924799 -4.117958 0.8583267 1.1012887 -0.9396636 -3.347234 -3.017915 -0.45654508 4.551158 -3.142513 4.7749834 -0.66867363 1.4851916 4.841304 2.9585493 -1.3750646 -4.1974707 -0.96847975 4.2833967 -4.1662555 2.616406 4.017466 0.83182114 2.319805 4.963126 -1.0700146 -5.134394 0.65181714 5.354294 2.7207146 -0.776346 -4.2541337 3.8388915 4.8838267 -2.7648568 -0.27491713 -0.44889438 4.211417 6.903301 -4.512094 -0.17822994 0.4937524 -4.2552214 2.4426072 4.6575723 -0.5786056 -9.204912 -0.25309235 -1.2767222 0.2472223 4.596678 0.001574859 1.3983316 -4.6817136 -2.2799008 1.3052588 -1.292875 -4.2331343 3.4843788 -4.691139 4.7138686 2.0212657 -1.4059811 -1.2295468 -1.8968045 0.43945813 4.195661 -1.1633784 2.3978858 -1.8170068 1.7450193 0.8039238 -1.1329406 -1.1296568 6.933482 -1.1543883 -2.894512 -1.0162628 4.0644855 -1.9737992 -4.809428 2.529944 -1.0714158 1.3813896 6.8442597 0.6717541 -0.16870709 -0.22389546 -5.378404 0.7992313 3.0974865 -0.33493772 -1.6675276 -2.7914522 -0.3957579 -6.753775 2.7458668 1.245569 -1.2404004 0.25996792 0.9416646 -0.29951814 4.1433153 3.1061544 -1.2528276 4.5490494 0.62357086 -1.0793104 4.7045407 -0.28581226 -3.189888 0.5445081 -0.7413889 -2.1050608 0.78597 -3.45566 -3.656841 -0.77889895 -5.9116316 -0.20762521 2.9912188 -1.9225922 0.1921583 -2.7583313 0.731216 4.1086307 0.82239836 -1.4511611 -1.1445835 -0.31941232 0.9109454 -0.18018734 1.067415 -0.070638746 2.7486815 -2.9674563 -2.7858071 -0.78165734 1.2946055 -2.681812 1.3990599 1.6069329 -1.6240212 2.0410352 2.6213014 3.7091837 -0.2496568 0.32697865 -3.9090126 -0.0440183 3.1069775 -4.6274714 0.83198047 -4.314046 0.663692 -3.1444092 -3.1252515 1.6471033 -5.0253415 0.24415249 -0.003730095 0.33838144 0.88365066 1.141446 0.65217716 0.10034485 1.7175767 7.9780602 6.095663 -2.387856 3.7188041 2.2953537 -1.4509141 -1.9467998 -3.6513693 -4.5784006 -3.9941497 2.5034702 3.0984044 -3.8956356 2.933782 -0.11275756 4.133781 -1.301825 4.0821795 1.4375733 4.300182 -2.184035 0.6054449 -1.8846842 0.9904409 -0.295117 2.8421 2.3267343	(5-hydroxyindol-3-yl)acetate is the indol-3-yl carboxylic acid anion formed by loss of a proton from the carboxy group of (5-hydroxyindol-3-yl)acetic acid; principal microspecies at pH 7.3 It has a role as a human metabolite. It is a conjugate base of a (5-hydroxyindol-3-yl)acetic acid.
3055170	0.6568808 -0.60821915 1.6929725 -0.5028395 -2.4024599 -0.4937672 0.5060253 0.5817798 -0.5968163 3.6897733 1.419979 -0.5608063 0.71853983 1.2662992 0.45173007 -0.7752445 4.1250324 -0.3066678 -3.341471 0.638826 -1.6739995 -1.8340113 0.04933685 -3.0587173 -2.1979272 0.2932679 1.0146327 3.7192874 -1.5713749 -1.0861566 0.0018501952 -0.53144443 0.44739923 2.9858751 2.035232 1.6006966 1.3127433 1.8386676 -0.58630526 1.8100945 -0.7296402 -1.075081 0.59594357 -1.1863097 -1.1078875 0.57650095 1.5855057 0.15677582 -0.27803153 2.1934738 0.99435353 0.46331528 2.1777024 0.13837609 1.1208653 2.5144987 0.38506606 0.27942574 -0.2412889 -1.7346222 1.4149053 -3.3752356 1.7159315 3.1190124 1.2064023 -1.3572863 0.8998246 -0.10127002 0.38772696 -0.17676052 -0.64504135 1.0213933 -2.4724426 1.5782355 0.277324 0.3690328 -0.1686434 0.9319088 0.6015594 -0.70205295 -0.26095554 0.85084385 0.8306241 1.2030392 0.9766732 -0.5472539 1.9384546 1.3200246 2.5832715 -0.020691354 -0.041810542 -0.09794694 0.94376117 0.34466115 0.4224 1.3000861 0.9900952 2.160839 0.88946575 1.1548334 1.2596843 1.1729743 0.17411432 0.32046464 -0.9288099 0.44316983 -0.8815151 3.13348 1.7349501 3.1808262 -1.9687493 -0.793585 -2.5452924 -2.6221795 -0.41695562 0.3488719 -0.84818035 0.72658515 0.27654037 1.5279152 1.0199027 0.4547616 -0.9946918 -0.5346022 -0.50014156 -2.1678827 1.6285406 1.7687268 0.02477178 3.8663006 1.2658669 -1.215456 -2.3037887 1.2949364 1.2174945 0.488603 0.6895822 1.739348 3.5122137 0.3240684 -3.8209345 0.122737035 1.0642151 1.4954464 3.0828798 -4.416984 -1.7845024 2.369783 -2.140244 1.7260878 -0.24361655 -1.9156607 -2.7726738 1.9325323 -1.0857277 1.0281827 0.40707093 2.2388349 3.2838778 -0.09982389 -0.88467664 0.72052497 -2.2266173 -1.7362527 -0.6099346 1.4049621 3.436037 2.8367736 -1.5587605 0.061150886 1.8769168 3.3110924 0.41826186 0.40592384 0.11909416 -1.2465774 3.5696352 3.1606357 -2.0486972 -0.45890367 1.0841955 -1.2148802 -0.92412585 0.8483658 0.6967708 -0.5931109 -0.3736368 0.8946567 0.08207401 0.33035287 0.8669281 1.4573582 0.24357203 0.070631266 2.3612912 2.5943112 0.53654665 -1.0322775 0.52331614 0.8394543 -0.5156472 -0.73873764 1.514451 1.23579 -1.4724046 -0.6383805 -0.6535096 -0.57699 0.6015062 0.36638618 1.4588974 0.95186985 0.42806935 -0.22963624 0.44369915 1.3360984 -1.8589337 1.0386963 1.933982 0.3334434 0.40956375 -0.4491028 -0.74603945 1.1626129 -3.431012 -1.5812765 -0.8550179 1.6827583 0.9832335 -0.10233918 1.3406913 1.2678134 -0.0284063 -0.26434824 -0.13683233 0.37294212 1.5407374 -0.08419421 -1.337831 -1.46873 0.41006875 1.1071984 1.3172412 -0.740371 1.0605694 1.4817716 0.0654656 -0.6821577 -1.5356559 0.8158086 1.4697447 3.0208724 1.2252848 1.3364275 -0.6386412 -1.2003665 0.22812009 -1.3751729 -0.97867596 0.3434925 -0.44478887 0.80126786 -1.028529 -1.4142588 1.0032431 -0.8251935 2.0868614 -0.4733182 2.2935112 -0.20369509 0.17704853 -0.5696979 0.13377723 0.49231336 2.3130412 0.26789925 -1.8995472 0.57755935 0.3390295 -0.19285986 -2.0722833 0.14335349 -2.9421482 -0.47429422 2.263066 -0.8519316 -0.7756023 -1.0205021 2.29528 2.2526448 2.554003 0.27699488 3.339072 -1.6936916 -0.37238222 -3.2520738 0.0051066577 2.9490962 2.3086197 0.43048352	2-methyl-1,2-butanediol is a glycol that is 1,2-butanediol carrying an additional methyl substituent at position 2. It derives from a hydride of an isopentane.
3344189	0.9482634 1.0091888 1.0158958 -2.9728332 -0.72978723 -3.3592124 -0.8161365 2.4670444 -1.327179 1.3784553 1.5159229 -1.4566609 0.26010245 -2.0524082 -1.5103563 -3.3863463 -0.20252728 -0.27410224 -1.990726 1.6673024 -3.748456 -3.4836361 -3.0611033 -3.8884647 -0.62316835 2.6369326 2.9271948 2.0422137 -0.9479561 -3.747455 -2.0718532 -3.509823 0.5657135 2.6251047 1.0755392 1.6726648 0.6468588 4.1032996 -0.1618434 5.219679 -2.7903569 -1.5188475 0.85529125 0.39191997 -2.9376218 1.2673012 0.49745342 -0.6755424 -1.4236447 1.3135974 3.249358 0.7550256 1.8802526 3.3799694 2.0788016 -0.41972387 2.8010402 -0.6635877 -1.6409408 -0.8083 1.1803918 -0.6219549 0.9560239 0.5577127 -0.34223795 0.45860603 1.7069151 -0.055219576 1.3166801 -0.83065856 2.3415945 1.9181932 -2.7582197 -0.69883114 -2.6559577 -0.69463724 -1.5916271 -0.87345076 -0.25833088 1.024876 -1.8052073 -4.237194 -1.9785925 0.90750813 0.8375552 -1.2642267 -1.5595719 2.923871 -0.15227126 0.44436753 -1.0566413 1.269477 -0.40702632 1.4950663 -1.0433316 0.91057587 0.8977051 -1.1629946 -0.6064315 -0.00885959 1.7395993 -0.3554206 -2.639745 -2.113326 -2.2297509 -0.7030005 -0.9045967 -1.824903 0.76707363 1.401436 -1.8614277 -0.4113667 -2.266682 0.15777984 1.749435 -0.93949306 1.6942377 -0.6323645 0.23853183 2.181104 3.4496744 -1.4609854 -1.3903549 -1.0710441 -0.1240969 -2.3431 2.181163 2.4858534 -0.090164535 1.120341 2.7097845 -0.8046191 -1.3047109 0.86759955 2.277247 0.2824444 0.5494676 -0.9172847 5.9926195 0.5118519 -0.32019407 -1.2441499 0.67128205 3.3167222 2.9546995 -3.4257238 -0.10172944 2.4215095 -0.8659583 0.48963836 1.1534363 0.44828978 -2.3246264 -1.1608845 -0.04314962 -0.032432556 3.856812 1.3908278 1.9071892 -0.028261192 -5.0729184 1.0562043 -1.2656008 -2.7098453 1.3766553 -4.165984 1.9214038 1.2448914 -2.5906048 1.1923192 -0.8001594 0.3807197 1.6372243 0.53541005 0.78121066 -0.80325836 2.782812 3.1964629 -1.0479708 -3.4898944 3.5743074 -0.21260458 -1.7720468 1.4554948 1.4039769 0.19222003 -1.2875334 0.9185159 1.0372131 2.747267 3.2276807 2.8975472 -0.32876733 0.025351837 -3.481151 0.99993527 1.674792 1.9052578 0.47390097 -2.0272481 -3.6217067 -0.79028064 1.234093 3.218291 -0.9363475 -0.9733181 1.4137396 2.0287433 1.3601304 2.0130177 -0.68056256 -0.12207104 -0.4009731 -1.4429975 2.2145145 -0.9144806 -3.7486427 -2.6105137 0.67100596 1.0007956 0.41640535 1.1913435 -2.1020377 2.1554763 -2.8252532 -0.7639829 0.98177063 0.9485357 -3.1640656 0.09028044 -1.5101234 0.25271523 -2.9905086 -1.2638319 1.9294542 0.35543537 2.6837826 -0.91720617 0.11386341 0.9632858 2.7331822 0.0064792335 -1.6677554 -0.52908 2.0761256 -2.0022788 0.23503748 1.6557353 -1.4562508 0.34696615 4.3774137 1.4086057 -0.8772644 1.3150588 -1.3269037 -0.3989877 2.9950418 -1.7235565 0.26022524 -2.1346643 2.4817243 -3.0949614 0.9523549 -0.40341923 -0.5893706 1.5326178 0.08567414 0.49735972 2.415709 -1.6823739 -1.449451 1.664889 4.4541616 3.4674146 2.3424861 -0.34492123 1.0046506 -0.70610017 -2.2328374 -0.18013524 -2.108797 -0.36195463 -0.71642625 -2.0547857 3.1593885 -0.50388414 0.93763554 -0.19066133 1.6510044 -1.8276207 5.9826436 0.002543196 2.7673295 -1.1163237 -0.77887917 -3.313767 -0.68054724 0.052004315 3.5905712 1.7890964	Iminodiacetate is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iminodiacetic acid. It is a conjugate base of an iminodiacetic acid and an ammoniodiacetate.
86289181	5.109326 8.040085 2.5154977 -7.5574703 -1.7788565 -5.752683 -7.0607376 2.5401983 -11.99699 8.754906 14.813336 -7.61394 5.4857683 0.23627408 0.86125076 -5.0058656 4.744396 7.8860207 -12.413232 1.4416926 -1.8460207 -1.7314284 0.84321773 -12.468598 -5.3567486 7.695285 2.3572555 13.535394 -6.092357 -7.272911 -0.55812013 -7.8880305 -4.12383 5.3566837 15.258266 8.700291 -1.1223539 13.02327 -0.77712667 8.520066 2.0311856 -13.213779 -1.9073199 -1.7627262 -10.570016 3.8515432 -0.81604505 2.0782738 -3.6700556 4.884262 10.66704 7.0282474 9.696543 8.189809 3.5085173 -7.8347154 -0.88652676 -0.13020933 0.7006625 -4.822829 0.3765325 -12.096243 -1.7302878 15.165916 5.2284007 1.4443355 1.6554406 -1.2224574 6.14918 -11.979264 4.8336763 -3.264369 -5.310606 2.2585688 -2.2462916 4.087605 -2.7493837 9.639693 4.786812 2.4238038 -5.3552737 0.0054529347 3.1350274 12.877752 2.5735486 -0.6383955 -1.5291212 0.72976065 12.288663 -10.175308 2.698395 5.649228 9.874617 -3.8007174 -2.9074311 -1.4872476 -0.5147493 0.95379096 3.3284364 6.049218 5.5085664 2.2688332 -6.598448 -1.4049677 -11.15604 7.8014345 0.2452681 0.82643265 6.463456 9.39089 -5.935383 3.2653837 -13.592893 -5.5468903 -1.0005125 2.5592778 -8.016854 8.328027 8.589399 11.501022 18.247297 0.7070891 3.142002 0.5798648 10.290344 -22.751066 10.257883 16.156857 -4.759612 12.384645 13.028618 -10.840645 -5.107662 2.9557512 9.428053 -5.058191 5.374216 0.02010217 14.540301 4.2053213 -4.3630147 0.6375009 3.6132383 5.938759 11.021468 -18.750694 -4.859132 12.656429 -9.369169 -0.89555895 -0.8254289 -2.0374541 -11.933209 2.3013737 -3.8462396 2.5168586 0.8733446 10.52321 17.459051 -3.1704338 -13.68508 7.252643 -2.2080402 -7.1156425 11.973908 0.9859039 2.0770001 13.073065 -4.5715637 8.081446 0.9950376 8.72531 -1.2046 4.3858013 -0.22086439 2.525391 14.318613 3.329795 -9.382377 -8.291514 1.3053681 3.723692 -4.935322 0.3363551 9.373779 2.9647944 -4.795088 -1.4532663 5.742032 9.703625 2.4036257 14.294793 -0.14787108 -1.6938199 1.7954406 6.6915007 6.6697693 6.244612 7.5307055 3.0276883 -2.3160446 1.9012371 3.265814 0.58987427 4.0534577 -7.5519795 1.2169383 -4.954982 3.0101886 -2.583767 -6.124611 2.656509 9.07308 -12.414466 4.962029 -5.5586643 -0.3463108 -8.886134 7.766519 -5.285563 -5.0369296 11.853381 -7.9633493 4.8047423 -21.235453 6.091168 -9.017127 -2.81149 -6.874095 6.868791 5.214706 1.9842485 -2.4463484 -6.6360598 3.4987347 0.50074726 13.634431 -3.5769477 -8.880225 -5.611271 -2.4212813 -2.2633164 2.439231 -2.983973 0.3652985 5.941364 -1.4080837 0.8572054 -5.3847055 15.272114 10.983597 1.2369398 -1.8348632 2.7015977 5.081211 -6.4915476 11.950261 -4.63608 -11.114026 -7.7880163 5.97606 -6.1379013 -4.0964866 -5.3578176 3.5338829 2.6526546 6.953445 -6.4538794 11.047996 -3.151363 -7.2626805 -2.7536342 1.1484234 4.08495 -3.0523233 15.750254 -0.77713287 1.3665075 9.47303 -6.640943 -8.949762 6.461 -5.3660975 0.7236482 9.632026 9.9854145 2.4482176 -5.980012 8.19242 9.420482 7.5464807 3.0504608 6.251889 -0.8715784 5.541671 -2.3749924 4.1449666 1.2190869 1.9267771 2.72334	(8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid.
3342296	-10.747572 11.756929 -17.538696 -5.5091815 7.1872835 -34.121956 -20.677277 9.431997 -4.1487265 13.709186 28.556795 -30.784962 -4.4897904 27.69475 27.463886 -6.966738 8.774363 -3.1281762 -46.26109 17.329172 -25.45029 -13.787143 4.18553 -15.675672 3.6124437 -7.993258 -0.9482313 19.99429 -21.211332 -12.229737 -10.903813 2.9735084 7.793646 22.626724 -3.388572 20.213623 -2.468925 15.723709 3.6746104 -6.4372067 -7.108186 3.6838598 -0.06022404 -2.7345617 -8.493563 -3.670105 31.382551 -18.312853 -8.181395 28.086407 13.073024 11.792593 19.511326 16.85477 -1.7471583 12.583648 -28.12328 0.4881754 -16.243076 -10.7039795 10.565076 -2.823893 -0.24990582 -3.042346 -18.73436 2.9544656 5.834063 10.955842 -4.947881 14.08118 15.3392 -9.196414 -6.124418 2.6208975 -11.847661 -12.485192 -22.542868 26.59385 36.824654 35.37687 10.55054 -20.261099 -5.060496 11.818089 -5.4078746 -3.235824 -11.013044 2.2432415 25.350069 -5.890423 -2.797723 -20.50195 -15.348387 6.357972 7.1002774 8.368189 21.580172 -11.1706295 -17.883131 11.69413 -16.927044 -7.671418 -30.467503 1.6231304 18.014751 -4.0154524 -5.8177495 -11.972693 9.250259 2.7775245 -41.127808 1.1168464 -5.0592155 -13.153522 20.645638 -8.413614 11.598102 7.7354994 -3.3301969 36.520584 18.923422 -7.29412 -25.089302 -22.955906 32.3554 -7.357032 26.912565 9.108725 -6.2432365 14.8958 13.337373 -3.2086735 -16.759733 11.901106 18.566135 1.6349407 2.5459094 -28.874876 10.375017 20.940727 -19.664223 -10.597118 -0.4191497 6.5895753 38.22284 -10.433103 -20.00636 13.194444 -22.221918 -2.5244708 35.24271 -22.987467 -19.797058 -3.2093945 -8.002758 2.9808264 18.329655 -0.39254367 2.3724003 -12.331518 -0.02284509 -1.7481227 -24.462029 4.8437586 21.541594 -13.207127 31.46193 7.4681005 -12.948759 -20.181326 9.10584 0.736025 26.450617 -7.4870906 6.2721624 3.6531665 24.45161 9.462108 -13.637201 1.2734809 12.324323 9.88134 -14.2644825 -6.3601847 13.678997 6.890626 -13.827669 11.398116 1.2531742 -0.73859704 31.167566 5.403649 9.438672 4.556346 -18.093712 -10.2562275 14.114279 -3.7399397 -6.2903256 -14.301149 -1.2330968 -45.154373 19.459673 16.196756 4.146699 13.688295 -2.6565003 -2.4319043 26.977806 18.494984 -16.556719 28.977982 2.9673648 14.834444 15.986237 9.663288 -0.24727507 8.0608225 -13.474047 -12.685053 -5.4551396 -31.635063 -21.7931 -3.0662165 -14.396847 -10.359144 25.15777 -5.4133 16.640799 -9.216189 4.4492245 36.05993 4.147199 -2.2664423 -9.749955 6.853471 -0.12638238 2.3413959 -4.3192835 -6.112131 5.8279276 -22.977592 -10.6927395 3.147296 -5.1165843 -0.74527025 25.33534 -10.164934 -8.22728 6.335118 0.43911827 22.793575 19.790462 1.8611033 -25.33258 -1.7118398 8.792453 -16.988274 5.978101 -15.77991 5.383133 -17.438377 -6.1091285 16.473871 -20.585846 -7.5637155 -3.1760974 14.453313 0.8572163 21.920872 9.3022175 -8.1945095 1.2138249 40.65024 37.97248 -15.66484 12.827424 10.810886 16.791933 -5.506536 -29.452337 -25.51341 -10.862232 25.122797 35.243397 -25.770271 25.016909 -4.0920167 24.735466 -0.33002484 17.248114 -11.482168 26.034071 -10.583846 1.4342126 -11.914698 3.570578 8.282968 16.921038 8.309088	Reactive Red 6 hapten is a bis(azo) compound that consists of a 1,3,5-triazine core having two (5-hydroxy-1,3-disulfo-2naphthyl)amino groups at positions 2 and 6, each of which is further substituted with a 2-hydroxy-5-sulfophenylazo group. It is a member of azobenzenes, a bis(azo) compound, a diamino-1,3,5-triazine and a naphthalenesulfonic acid.
12051137	-5.858543 4.4734354 -1.1642212 -2.2082613 0.48008946 -14.5424385 -9.111762 2.453317 0.6205269 2.6564388 12.40943 -15.009495 -0.29748213 19.703182 12.256328 -1.2358861 7.924252 -0.38920236 -20.301058 10.080428 -4.9970613 -8.800109 0.18956196 -8.237519 0.6756204 0.8526899 -2.2770739 13.639675 -3.8427687 -3.6279402 2.6254952 -3.7496529 8.150577 7.9166884 2.2342575 5.5584335 0.21346492 4.3689365 1.7796843 -4.5145063 -3.750863 4.679975 -2.3761985 -10.677138 5.7881165 -7.8692646 12.581606 -7.301043 4.5116863 12.879639 10.138917 -3.218892 6.750097 6.0548983 0.5650553 3.6023397 -10.742341 -5.126428 -5.838852 -2.8305507 -5.0422306 -5.194414 -5.3578877 4.740022 0.41658196 -4.724912 3.6949217 4.1170588 -0.30600005 5.2183003 5.2236657 -2.190865 -0.3211097 3.1530316 -2.9342935 -6.4435983 -13.598124 19.154585 11.795759 10.111852 1.335213 -7.2902265 0.4676543 -0.46414107 3.3285718 -2.3388262 -1.0877634 -5.633908 17.640087 -6.6369224 -2.423521 -9.435177 -0.48254454 -0.8642678 4.0301137 1.2279009 3.9530466 2.2049012 -5.243826 -0.4823101 0.22294226 -12.586392 -12.626631 -2.7997303 7.86593 4.952307 0.052497927 -8.404031 5.1583557 -0.0872003 -7.876814 -0.88869244 -3.6914659 -1.6553609 14.397199 -6.788453 0.0061914846 -2.9481368 5.3938327 11.197843 9.034991 1.1444609 -8.174283 -3.5655496 13.26855 -14.327147 10.292125 9.292274 -9.600633 4.5460644 3.7217045 2.7054935 -13.133475 3.020216 18.43046 9.948915 -1.5380545 -4.724366 6.493076 13.832555 -6.4429007 -3.721324 -1.8199778 8.21978 18.0495 -11.220397 -2.4773107 2.2823737 -11.853226 1.868064 13.667523 -3.8782074 -23.127432 5.179475 -5.7654467 5.5961094 11.7462015 1.8442864 2.2331116 -13.001947 -7.7211003 0.42842138 -3.12257 -5.600253 16.639336 -4.840718 19.152382 8.955982 -5.4901395 -7.6537523 0.9444636 5.539353 10.916697 -5.044496 2.524477 -1.8982643 7.872819 4.624306 -5.9267035 5.2753115 3.9985173 -1.8679079 -14.252682 -6.015562 6.2510586 -3.805893 -7.539223 3.5772967 1.7697417 2.7796965 5.5446467 -3.235331 1.0166899 2.6974149 -10.172369 -0.39380825 5.661022 -4.6109257 -1.7434042 -1.3741758 4.4521117 -11.2529955 3.8895879 7.291183 0.31440243 -1.427043 -4.1280413 -3.5565462 6.144438 4.8847694 -3.2506657 7.7086787 -0.022250757 -4.27227 4.743602 3.9746473 -0.5027431 8.411926 -1.3273478 -6.331676 4.909618 -14.175881 -9.196966 -1.8473885 -8.987077 -4.629403 9.38068 -5.052415 2.5860739 -6.294531 7.222936 14.429473 5.3140507 -3.4932199 -5.8227415 -0.73895514 -2.2969458 2.7002432 -3.034349 -5.321272 0.2614477 -11.103309 -9.157339 -0.4896251 4.0228004 -2.546369 5.5124803 -1.7525529 -5.582883 1.0559827 2.5392356 11.297334 6.7315335 2.2514653 -4.95019 -0.22824836 4.3760247 -10.229294 -0.5427833 -10.009671 -2.0480616 -9.614139 -6.692142 6.43335 -12.312939 -0.36816752 -1.8915582 1.3358757 1.4911771 8.377439 5.910648 -6.6559925 0.21458502 14.61142 16.814627 -1.8546283 7.65362 7.9893913 4.989905 0.110804796 -15.938451 -9.293117 -9.242646 11.753066 11.714998 -8.506598 3.329631 -0.8760709 14.377219 2.5236907 0.46604717 0.4623202 13.738822 -3.8969023 5.7978654 -8.391579 2.3668153 -5.6330743 3.5947254 9.089886	5''-methoxyhydnocarpin-D is a flavonolignan isoalted from Mimosa diplotricha. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a polyphenol and a benzodioxine.
5460941	-1.4717207 1.8065802 -0.058268324 -2.3626409 0.741486 -4.489611 -2.8716617 2.334998 -1.1249249 0.2745809 1.8769898 -3.614812 1.8373682 1.6548655 -0.19547284 -1.3012476 -2.4700413 1.1330519 -5.193421 2.3698478 -4.7914977 -2.0331023 -2.5042984 -2.7888415 -1.2158897 1.8742065 -0.6690723 1.4241034 -2.2204936 -3.0094872 -0.31233233 -2.109321 1.9304103 0.6694149 1.0425804 0.6484364 0.97312486 1.6673704 1.2063012 3.1081257 -1.7770138 -1.6512976 -0.6250379 -0.25304818 -3.057045 0.060406163 1.1891211 0.05678287 -1.5822288 0.9745996 2.795459 0.26937425 1.4986548 1.7307662 1.1027093 -1.118118 0.90936935 -1.7465825 -2.8148417 -1.0902869 -1.9973322 -1.5009829 2.2686617 1.854493 -2.1353383 1.692978 0.21700679 0.46250165 0.02393414 0.0112107005 0.066866845 3.1817112 -2.643293 -2.1132753 -2.7113497 1.3151865 -2.4389052 -0.67282826 0.5987343 3.996542 -0.41818509 -0.6531816 0.8588582 1.5051316 0.2489289 -0.21125515 3.072039 1.9428275 0.93845993 0.44187367 -2.4761043 -0.15799199 -1.6157684 -0.08599545 -1.5800904 1.0280355 -0.17656343 0.833907 -3.4857235 -0.81812894 0.4964012 0.6365124 -1.9153993 -2.453833 0.2398813 -2.3088326 2.0890622 -1.589116 -0.48769352 1.1493546 -0.16172151 -3.5645282 -1.7974862 -0.25267336 2.757116 -1.1786733 3.9708898 1.0155041 3.6790297 2.2669008 1.8406494 -1.3038126 -4.431593 0.023255862 2.340653 -2.5245502 4.0015054 3.8408144 2.4355757 -0.13061129 4.832525 0.32409033 -3.3134673 1.3346856 4.6572247 1.5838659 0.10802759 -2.8882985 5.1959844 2.1374342 0.268229 -0.09237996 1.7697188 3.976313 4.8877034 -4.865801 0.4650619 1.7323815 -3.7831082 1.0937064 2.3220456 1.2887756 -6.0821915 -1.4691143 -0.22677122 -0.06395215 4.0752625 0.83428913 1.5754828 -2.2533367 -1.2909099 2.1499002 -1.9330721 -3.5855966 1.5554309 -6.383969 4.1339903 0.9611949 -0.60577947 0.06482238 -2.2982314 0.20600703 2.365726 -1.3677976 1.1638604 -2.1917372 3.4468756 1.297547 -0.99592304 -4.1759768 3.8224156 -1.0437299 -2.0389705 -1.1600087 4.8306975 -1.2232118 -3.139763 1.4356636 0.713294 1.2594745 7.6226296 3.5817924 0.21357813 -2.2689881 -3.4051478 0.50972736 -0.26578692 -0.4061334 -0.23403984 -3.2320192 -0.29169852 -3.9835234 2.0525064 0.53969806 -0.7622307 1.7342398 2.0003145 0.8401444 4.0286427 3.4268756 0.9348444 2.305039 1.0091319 2.361534 2.6659334 1.4961418 -2.3808823 1.7826476 0.16189247 0.0403852 0.5100381 -2.87901 -3.1412594 -0.07281111 -5.2314873 -0.7398422 0.1950364 -2.7234628 -1.36654 -0.45866114 -2.1028202 3.8258905 -0.94223154 -2.2913792 1.928277 0.9850068 1.7145371 -0.063959494 1.7986513 0.96972275 2.277575 -1.7231574 -2.2283354 -0.7147043 1.9229598 -2.1784606 1.0472612 1.1789085 -1.5208309 0.9815545 2.699384 2.5490153 -0.25154245 1.6830046 -3.248889 1.8225322 3.340366 -5.429451 0.94742197 -0.8958267 -0.45424086 -1.6730286 -0.631469 0.9798416 -0.95259345 0.23897882 0.85848945 1.0195824 2.763034 0.0301775 -1.258566 1.0386916 2.1023672 4.404276 4.9760704 -3.161862 2.979962 0.5730367 -2.6474307 -1.9331033 -1.1360583 -2.8695605 -3.0640874 1.8571748 4.037003 -2.9973829 1.0372384 -0.15066433 1.3219322 -2.2414732 5.7795115 1.1081614 1.6681687 -2.5076113 -0.8714317 -1.6227826 -0.34585458 0.62900764 2.1765857 0.88071424	D-histidinate(1-) is the D-enantiomer of histidinate(1-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-histidine. It is a conjugate acid of a D-histidinate(2-). It is an enantiomer of a L-histidinate(1-).
5460540	0.96690154 1.5537059 0.5312106 -2.6369848 -1.5034395 -4.4161296 -0.17305616 1.8904694 -1.2263451 1.0361638 1.6996106 -2.8366191 -0.31536707 -1.7125363 -2.3901904 -2.464117 -1.7754195 -0.5315557 -2.9618452 1.6130428 -4.1580935 -3.8508556 -2.054754 -2.8603137 -0.78337544 1.4935 1.2475662 1.0610449 -0.8455932 -3.4979768 -1.3970715 -3.4592044 0.48328912 1.909317 1.8328065 0.9172951 -0.67951125 2.592065 0.38461968 5.0479956 -2.1246407 -0.64208466 0.18396433 0.25686616 -2.679712 1.3780485 -0.37222937 0.23697004 -2.0759146 1.0176295 3.5270877 0.60351104 1.0106125 2.0496285 1.7714918 0.25928372 1.7865357 -1.1169692 -1.1676562 -0.49308467 0.32514933 -1.2509049 1.4696621 1.2939215 -1.8080808 1.8055941 2.0736456 0.71907544 0.5253719 -0.21580656 1.5745862 2.2117262 -3.1262045 -1.3211874 -3.12775 -0.6237848 -1.3773621 -0.63325655 -0.6917506 2.0900693 -2.4834707 -3.3413012 -1.3416795 0.7259484 1.7302556 -1.6722955 -0.7120782 3.184013 -0.5024343 1.1370254 -1.2289646 1.1539699 -1.5841503 1.498683 -2.0185375 1.4048083 0.9142108 -0.845492 -1.5518649 -0.3118887 2.075809 -0.199003 -1.3509592 -2.1094272 -2.2102969 -1.4067619 -0.1282327 -1.1616305 -0.3187686 0.58016765 -1.2440311 -1.1349486 -2.4032648 0.59980404 1.7383128 -0.3336969 2.6107244 -0.091542765 1.8421006 1.2808089 2.201662 -1.6067783 -2.6036253 -1.2979624 -0.2746796 -1.4520746 2.847571 3.610944 0.07776723 -0.68776304 3.3368392 -0.34923816 -1.9042923 1.2749834 2.0508003 0.45621967 0.174864 -0.6626298 5.076937 -0.7243367 -0.026567042 -0.29066175 -0.0017444789 2.909708 4.0262365 -2.8646967 -0.060168162 2.3315287 0.030101098 0.6472662 0.6752075 0.48129758 -2.949669 -1.1066688 0.2670289 0.92395055 3.5701401 1.2379988 1.3806651 -0.10433119 -3.593621 1.1025897 -0.23875934 -2.887181 0.53529453 -4.669087 3.264162 1.3457505 -1.7008606 1.1683165 -0.4260335 1.596277 1.1705122 0.4587562 0.54542685 -0.67145014 3.6511774 2.049878 -0.49050236 -4.322898 3.1955767 -0.485608 -2.503537 0.24332878 1.3375671 -0.04653341 -2.2753372 0.7100238 1.7881458 2.2072997 3.8331559 3.8974476 0.8081698 -0.7407644 -3.2246125 1.1706947 1.1448629 1.3302945 0.21404594 -2.067555 -3.9405806 -0.9523536 1.153526 2.1997037 -0.03381095 -0.5201562 2.0772047 0.85807157 2.206872 1.9931327 -0.26806974 -0.37383896 -0.3686323 0.36200815 1.745009 -0.3242795 -2.7583728 -1.4360142 1.1211002 1.0009346 -0.2080692 1.1586374 -1.989445 1.9268425 -4.489157 -0.5142679 -0.48451623 -0.0012322664 -3.1388252 0.9812778 -0.17890045 2.5035088 -2.2957983 -1.4386642 1.8133391 0.24097678 2.729116 -1.3267581 0.23030236 -0.10251179 2.410137 0.1419361 -0.7510056 -0.8405332 1.5908368 -1.9144692 -0.47844884 1.4675318 -1.5315306 -0.11313018 3.1635199 1.6870475 -1.328278 1.5320956 -1.3849217 0.81493 2.9875803 -2.7350411 1.1734576 -0.67904925 1.1576964 -2.5488331 1.1894437 -0.45563388 0.61884606 1.4342849 0.8072766 0.66644096 2.7064302 -1.253317 -1.6895256 1.1220858 3.6866481 3.3687263 2.5064182 -0.50494075 1.6226919 -0.8379625 -2.1534111 -1.3695786 -2.1906698 -0.9524452 -1.2179312 -0.80770946 2.763773 -0.89648795 1.3316033 -0.06285916 1.010078 -1.3158766 6.012336 0.43129712 1.9059565 -2.1474812 -0.8510804 -3.153201 -0.6727268 0.58886266 3.0300388 1.3262784	D-aspartate(2-) is an aspartate(2-) that is the conjugate base of D-aspartate(1-). It is a conjugate base of a D-aspartate(1-). It is an enantiomer of a L-aspartate(2-).
91849044	-4.082285 8.163264 4.312843 -0.76369923 0.4848536 -24.10343 3.0062501 -1.3591614 14.638874 5.3996816 -0.9231515 -6.0234466 -12.200285 8.756711 6.323224 -2.5095985 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304018 -5.5901084 -10.70518 2.9260437 2.7623277 7.3913894 2.3439796 -7.5101843 3.1977031 -2.203375 3.496923 10.744496 20.903563 0.062006593 -6.4652815 12.074795 2.6240878 0.23919427 -13.397595 4.8662877 -2.452986 1.0451943 -3.608853 -0.33702412 -1.2307554 8.393178 -0.94498104 25.743153 8.52845 -3.805977 12.496152 1.0733016 18.880363 0.6982917 -5.14397 12.360324 -4.457781 -2.2638142 5.492502 -8.74882 1.532473 6.642248 -7.7194777 0.08006227 5.531037 5.665428 -1.2737442 -9.572796 0.9372861 5.458817 -13.257963 5.2411046 0.16478509 -8.437256 -20.86592 13.381434 -0.55451584 3.0898488 -12.092164 -8.62625 -6.656742 3.8599682 6.7285895 -3.0060112 10.878834 2.4383726 9.429405 -4.029634 -1.9613473 -0.32490456 -0.6925771 4.315266 -2.384295 -5.3922057 10.256592 3.9656649 0.7298683 -4.8609824 11.875864 -1.7351129 -16.51478 -0.48806 12.003119 5.12654 -1.9021237 1.8946207 1.7145023 5.847205 -9.546376 7.6069293 4.8524895 -2.53946 17.531158 -12.105053 -4.5686545 6.762232 12.364366 9.582102 10.984678 4.100371 -13.258138 -4.7156386 7.859737 -23.40762 19.976976 9.593918 -15.741707 9.862035 -0.2786035 5.4093857 -15.581991 20.227375 25.693577 5.2896395 6.0373797 -4.449083 19.030933 16.914507 -9.890275 -0.34179822 4.3482666 5.0210433 25.962128 -8.456984 -9.700876 19.354746 -15.776575 2.3042498 10.404735 4.997123 -11.871935 5.2699647 0.002207175 6.0942802 22.427917 11.383111 23.645145 -6.0285125 -22.11238 1.8272747 -10.332723 -0.6601865 6.8128834 -3.0108464 33.591618 9.679065 -13.5739975 -0.47701585 10.014899 14.312222 9.46001 -1.9652605 -4.0343785 0.68779176 15.077981 15.443544 -3.7902572 -2.223236 -13.323674 2.4513218 -12.1804285 0.18988469 0.8134065 -5.066168 3.2420397 -9.473843 4.2081285 -1.1483356 8.138585 6.5573087 3.3301 8.088462 1.5212328 8.410179 2.3038886 1.309319 2.775928 2.7063072 1.3729844 -1.6827157 6.6733646 16.413021 6.0949397 -0.8205464 -2.7360287 1.0356519 -0.16352394 9.397952 2.6766684 -3.044376 -9.132294 -4.61398 -6.4605145 10.181457 -2.1823428 0.6434514 5.343805 -7.3780084 -2.6423872 -1.3240211 -0.7370985 11.628705 -4.955344 -11.809411 -11.588409 3.698904 5.563537 5.559295 0.24041928 3.0155654 3.2119539 2.2214334 -3.4039211 1.4280181 12.574446 -1.1062231 -16.728758 -7.683119 -4.422964 -1.538351 -1.4862742 -2.676345 10.286441 3.2179072 2.3554404 -8.365422 -3.1901045 -3.4748106 4.5452437 4.1329746 -8.202233 7.8581076 8.024249 10.222732 0.37195712 -17.40517 -7.574954 5.34372 -9.22129 -7.083267 2.5432773 -1.3672328 2.1023624 -4.2602034 8.572321 6.547569 12.396719 -2.1797633 1.3537796 -0.11900812 1.3913435 1.2485518 18.026775 16.547596 -2.1063726 -7.9272633 8.640377 8.073144 -0.20254546 -3.4939194 3.2087128 0.8800112 11.631991 -10.799934 -7.4119143 -5.1714287 14.965667 4.538405 5.6419735 -7.677575 21.028732 -2.425822 4.4692984 -18.41702 -2.8933997 -4.8004227 9.729096 4.5285645	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-L-Fucp is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-L-fucopyranose joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-beta-L-Fucp and a N-acetyllactosamine.
44232490	-0.6720167 2.9527934 -1.683187 -5.3951335 -0.6790823 -7.3968883 -0.84787625 2.516491 -2.8956292 0.7576614 2.1208653 -7.4883747 -0.3981711 -2.0748804 -2.5776815 -3.2895815 -1.277163 -2.4644103 -7.416768 2.8340244 -5.5274043 -4.430478 -1.8250846 -4.297013 -2.323 0.5788795 2.4667075 3.329494 -2.7702382 -5.4063373 0.990512 -3.2634926 -0.7374074 4.970536 3.3205957 2.5877082 -2.3844266 2.7547843 0.1468367 6.267685 -2.0655813 0.2633018 -2.032193 -1.2739143 -8.154676 -0.6532576 -0.59906536 2.3073194 -1.5283445 4.947782 3.6286073 1.9719983 0.059170432 2.8489263 2.420081 0.0331589 3.0594096 0.27401674 -1.1023808 -3.5445025 -0.2584199 -4.057786 5.594997 4.200172 -5.2363405 3.7172494 5.157689 3.8165119 -0.77665377 1.0015717 1.067185 4.8704357 -6.720106 -0.8924078 -3.1185558 -0.8960422 -3.054092 0.094041586 1.3978885 6.550768 -5.488439 -2.1559262 -3.5527616 5.0861998 4.491553 -3.6233974 -0.35550904 2.9299164 4.179955 0.29591674 -2.331978 0.47686893 -1.8237373 3.1767316 -1.584396 2.4812033 0.3331171 -0.30815777 -3.670096 1.6555051 2.6429405 0.7686351 -2.5047395 -2.5943308 -0.12351368 -2.9080634 -1.8665138 0.7522324 -1.8047131 2.8006744 -3.2621264 -3.5171523 -4.8982906 1.051655 0.92862165 -1.1761326 3.0477748 3.9270976 1.6563915 4.3736897 1.2581469 -0.027185038 -3.627816 0.14735565 0.941413 -4.45131 7.2835784 7.3768253 -0.45454642 0.12751001 8.393073 0.0047247782 -4.6636167 4.9593115 3.7542114 -2.0528536 -2.324222 0.63566303 9.269225 -0.12321021 -1.5576373 -2.45975 -0.43526807 3.6292017 6.6461267 -7.378239 -2.265585 4.0854983 -4.452341 -0.3564915 1.0181265 -1.043319 -4.5778356 2.562213 0.11827301 -0.3678751 4.6025276 3.4596705 4.507981 -2.5558338 -5.62388 0.15694782 -1.532148 -5.244691 0.87730855 -4.96588 8.2695465 2.9216137 -2.7683742 -0.6416521 -2.839294 4.814883 2.263084 1.3853956 -0.7155739 -2.9483514 8.091334 6.5833592 -7.1776824 -9.742328 4.0807037 -1.8769183 -4.015544 1.4513426 4.4663515 2.6122072 -3.0322978 1.0923514 3.9062335 5.1290975 6.3875513 5.6983604 2.2164738 -3.964198 -2.0287254 0.6876125 2.9496627 2.7875006 1.8708653 -1.0397646 -4.0891395 -2.2812324 0.67855346 3.5923376 -0.87068397 -1.405644 4.256436 1.7333211 4.0962257 3.0477357 1.8413986 -0.34746522 -0.34658962 -0.6154685 1.7104919 2.1443305 -4.188296 -0.4183591 3.0338316 0.7101933 -0.5757605 1.9459593 -3.613728 2.6447213 -7.9784827 1.2412168 -3.1217158 1.2452807 -5.9051394 4.602884 0.70764714 3.10272 -5.8633294 -2.5567267 3.0412028 2.343414 4.113596 -0.97969097 -0.90072477 -1.0111729 1.1178151 2.7251105 0.4009703 -0.5722338 1.5875494 -2.875055 -0.9015871 -0.3146141 -3.1693084 0.7434931 5.481741 1.9842048 -2.397484 3.2625384 -2.235193 1.4495678 4.811668 -2.4312246 1.790528 0.21621993 1.2526942 -4.620994 -0.66614765 -0.033460423 2.4196365 1.797654 3.1911523 2.999934 4.412986 -2.276294 -2.0490718 -0.7339442 1.6119231 3.2174792 4.5139523 -1.0894339 -0.22668341 0.6159556 -1.5747734 -2.1177735 -4.90535 0.093189746 -0.026402026 1.7743934 5.0818863 -0.79130626 0.53125423 1.2847344 2.2054107 -2.0788748 7.8794055 -1.3479912 3.4072585 -4.1622057 -2.2546318 -6.037287 0.67755455 0.8688822 2.49045 3.1098602	Asn-Leu is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-leucine. It derives from a L-asparagine and a L-leucine.
134160275	-6.2651668 20.99347 9.892828 -2.29938 -0.58272284 -55.76688 5.255318 -1.9560931 34.616108 12.05183 -0.73902345 -12.241912 -26.987024 22.014482 15.651182 -8.14209 16.529703 -23.561754 -68.90137 30.994452 -15.173147 -42.00165 -30.201998 -12.577869 -27.093166 4.176504 5.5910683 20.050459 4.819634 -16.405247 7.1776347 -5.7445517 6.112618 24.131273 49.583786 -2.2892008 -14.314763 29.840252 6.0606 -0.9934532 -30.03122 13.80918 -6.136846 0.17729877 -7.6679707 -2.6504016 -3.8224483 19.268158 -0.5997136 58.958767 20.851225 -10.175693 28.032236 3.3202477 43.414192 1.2451614 -12.69562 25.652704 -12.343061 -4.995254 10.91334 -20.042835 0.97629833 18.209986 -18.273102 0.5294038 13.174573 10.752797 -0.04075834 -20.777933 0.90829587 13.219479 -29.476574 14.13641 0.44684398 -18.782719 -50.474464 32.679337 -1.7701018 9.275933 -27.955242 -18.356014 -13.820363 9.531263 15.449678 -7.128117 23.863194 5.834696 22.9406 -10.691906 -4.8843513 -0.9818461 -2.1313918 8.796162 -6.2410073 -15.166765 24.474411 8.242238 2.71546 -12.470982 27.386385 -5.012483 -37.63377 -1.3097475 25.154406 13.523445 -3.1168776 -0.5064366 3.5416281 13.9373255 -19.757555 17.823147 10.514151 -5.8089576 41.211983 -25.976488 -11.294906 15.620112 29.434 22.13472 25.128704 10.090873 -29.08351 -10.709756 17.338503 -57.55969 46.883327 22.028273 -34.388794 22.893816 0.485986 9.512218 -35.67147 47.347263 59.83526 14.573691 14.135134 -9.004737 41.77901 39.97558 -24.1929 -1.4138368 7.6806116 10.871653 60.511333 -22.092701 -21.053318 44.23687 -35.96438 5.70992 23.628443 12.539425 -27.299482 10.7221575 -0.099683374 16.254536 51.0001 28.136307 55.365612 -13.225037 -52.426704 4.685871 -22.379066 -1.9022847 14.974995 -6.959976 78.93084 23.609509 -33.667316 -0.37172937 24.149708 34.74794 20.695585 -3.2125878 -10.273432 0.9942132 33.47285 36.002197 -8.832932 -6.604891 -29.96817 6.7063107 -29.319916 0.07500757 1.4563682 -11.78323 5.6712584 -20.587673 9.903863 -2.84126 17.73304 16.615917 8.066513 19.412312 5.2317142 17.799072 6.928959 1.9093404 5.7055345 8.11584 2.4040089 -3.9000747 15.623351 39.727802 15.307926 -1.8531433 -6.4597316 3.6023507 -0.2112726 24.003733 5.2674184 -9.820818 -22.284761 -13.888463 -15.057062 23.972294 -4.266346 0.5659064 13.162686 -15.5348015 -7.2228765 -2.749075 -1.5587667 26.281086 -11.869414 -26.331657 -27.28309 9.823067 14.624893 13.971219 2.4601457 9.185701 8.567156 3.365192 -6.754676 5.14253 31.260206 -3.223167 -40.21589 -18.017834 -9.653308 -1.598063 -1.5415606 -5.864891 22.942 6.2837777 5.100875 -19.278456 -7.4725327 -8.484498 9.435623 8.987813 -19.451115 16.10097 17.947908 23.622095 -1.4944948 -40.334415 -16.758692 12.727619 -21.35333 -17.004843 6.7535095 -5.093399 4.5552573 -10.343877 16.98973 15.415568 27.491718 -5.6993217 3.2265768 -1.2193149 3.1777868 4.09518 41.932655 35.520355 -5.4245625 -19.401165 19.629503 17.589716 -1.1581933 -8.99819 4.839915 2.8182054 26.116112 -24.777403 -15.593219 -13.562254 33.84356 9.620378 13.403909 -15.50239 48.49661 -5.1706343 11.50555 -42.550213 -7.513681 -12.308195 21.495136 10.298718	[6)-[beta-D-Galp-(1->2)]-alpha-D-Galp-(1->3)-beta-L-Rhap2Ac-(1->4)-beta-D-Glcp-(1->3)-[alpha-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->4)]-beta-D-GalpNAc-(1->]n is a polysaccharide derivative with a repeating unit consisting of alpha-D-galactosyl, 2-O-acetyl-beta-L-rhamnosyl, beta-D-glucosyl and N-acetyl-beta-D-galactosaminyl residues linked sequentially (1->3), (1->4) and (1->3), to the galactosyl and N-acetyl-beta-D-galactosaminyl residues of which are attached respectively a beta-D-galactosyl residue and an N-acetyl-alpha-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl disaccharide unit via (1->2) and (1->4) linkages respectively, with all repeating units being linked (1->6). The repeating unit corresponds to that of the capsular polysaccharide of Streptococcus pneumoniae serotype 7F (ST7F).
14447801	5.2765303 5.177723 -1.1561863 -4.954392 -6.798076 -7.119881 -8.234673 1.1309601 3.6569824 8.142133 9.948009 -5.1900897 1.7405105 9.00978 2.308041 -1.96518 11.969865 -0.037589483 -12.372353 4.085083 -0.76079524 -12.452495 -11.957832 -2.5898168 -9.807818 -2.5264068 0.9659732 17.598356 -1.0106426 -6.9396725 2.3555858 -2.0017872 -2.276315 5.666425 12.209804 -0.9627371 0.5282346 8.38075 -0.1369087 -2.7580495 -4.364316 4.893801 10.351891 -6.1035194 -1.8667645 -5.96693 -0.3300934 -1.315991 -2.2068188 5.5518904 10.732737 -6.62601 4.7795963 2.1038039 3.7856162 5.838351 -4.360961 4.0645986 -2.6966164 -0.9979098 6.296659 -7.3140726 -3.7563477 16.167534 -3.4909296 2.4252052 5.008838 1.771478 7.367696 -1.115922 -3.7566838 1.7060711 -10.172991 1.4426619 1.4241539 -1.8350086 -8.821491 15.531349 4.529156 8.524306 -8.223786 -1.5376276 1.7761602 10.664805 1.2454557 -8.529426 5.350412 -4.5053816 18.11029 -5.3882337 1.2221563 1.4525206 -2.1913202 2.5894418 -7.1718006 2.992898 3.4955564 1.5405536 -3.0186353 -3.3147554 5.2814217 -10.205465 -10.653183 -3.12222 4.000264 6.2509794 -2.9653494 -12.867677 -4.201999 10.953453 -5.1244836 2.6712027 -1.4745982 -1.8508279 9.736991 -5.320881 -1.8836792 1.4845799 7.7030797 9.73481 1.9714023 2.2237403 -2.2479477 -1.6705743 7.23062 -16.892973 13.878348 6.0957184 -0.8245247 10.198203 4.491351 2.5309892 -12.794289 8.309708 14.658206 4.702078 3.6312878 4.15534 14.297944 10.335369 -2.7485778 1.3202733 -1.7109336 3.7970877 3.3379045 -14.392128 -6.162845 6.8568525 -7.621343 -1.7066232 -4.81061 1.3273742 -10.625181 4.095124 4.832144 -0.47321898 7.13214 7.978589 11.345752 -5.957044 -10.670883 3.9987292 -3.8616445 -8.140489 -6.5310974 -2.1769774 15.446318 7.9436584 -12.111326 -0.68337667 3.6088798 10.152692 1.0516211 4.004751 -6.9817433 -4.4879074 3.2052364 8.283057 -4.394242 -1.0077566 -2.3518658 3.8254182 -12.745193 -1.1401708 3.5091262 0.5086122 -8.431492 4.5774455 1.6900005 2.3356667 8.709162 7.831987 3.071623 -3.1297572 5.110512 -0.881536 10.511609 -1.0077497 3.0151436 6.2403584 -0.9169475 0.6513393 2.3320656 10.575789 1.954101 2.023123 7.485377 0.65327126 4.161747 7.184355 1.0254071 -2.460918 -0.995305 -10.616745 2.1101503 2.9930549 -0.8298446 -5.0205126 2.1509454 5.664115 4.466735 -1.9550138 -6.2178345 2.3574138 -3.7980292 -4.4710846 -3.2262766 2.7924054 2.302369 5.4579363 0.57992744 1.4226369 4.148215 -4.923907 3.1405125 5.1959763 3.0400724 -1.1584439 -6.562583 -8.432775 -4.1303554 1.7877648 -7.1233735 1.0461026 -4.269185 -5.1843176 -0.123280026 3.1967096 -7.4569798 -6.072376 4.28516 1.9093615 -1.6719879 1.3874435 -0.7620126 4.9533443 2.4468508 -4.8821793 1.6613287 -0.4600834 -6.2618423 -2.1074753 -3.9037886 -1.0772254 -3.5912457 -2.1859376 -0.8522852 -0.44032624 5.1459465 -2.337204 -1.0380278 -3.8139784 -0.18649213 9.252407 8.16867 -1.8782113 -4.2751718 1.5121009 -3.6479201 -2.917979 -13.661378 -2.0569663 -3.541957 3.5324445 1.0727249 -5.3326674 -6.9241443 -2.6667657 7.8857746 4.4285903 6.90001 1.2638191 13.336732 2.6407375 -2.199674 -14.694752 3.0254714 -2.9662385 1.9194968 9.154879	Ajugacumbin A is a diterpene lactone isolated from the whole plant of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.
21634995	4.364161 8.121503 -2.2332902 -5.054452 -4.716146 -9.625988 -3.6475174 2.9243498 6.1308417 13.839159 6.269131 -11.70937 -5.6498275 14.56923 5.0319395 -3.3049433 18.737848 -8.769598 -19.742065 8.057392 -6.72624 -21.164278 -15.975033 -5.7958775 -12.3820505 5.9199257 3.4029994 22.067804 -0.19663179 -11.128002 1.729918 -0.021229759 -1.1159462 11.422462 18.323671 -0.24160552 -5.6743608 12.065702 -3.5167248 0.8282134 -9.804837 5.1906376 14.562599 -4.4396305 -6.985932 -3.8623693 0.06572808 2.2934134 -1.4455324 16.420837 10.073887 -8.011123 12.024892 4.228983 12.417034 9.025348 -1.7998222 12.09363 -1.8290147 -1.9555949 11.2561035 -10.924226 -2.2181342 16.431074 -6.8521895 -2.1742709 6.2727375 6.337716 5.044125 -7.2901444 -2.3265252 6.1419845 -16.315407 -0.8390603 3.874572 -8.521158 -11.878691 14.261615 6.0919027 6.6598077 -10.7538395 -6.062342 -3.6607106 11.592487 6.5577445 -5.996778 8.417794 -3.2023127 17.507732 -7.362581 0.850616 3.544303 -0.6038227 5.8057656 -3.4833498 1.8071886 6.274836 3.208575 -5.0194893 -3.941197 8.93826 -13.115122 -16.572308 -0.007927641 6.973302 7.421555 -8.819478 -10.027265 -0.5390868 15.014871 -11.951364 7.7559958 -0.592559 -1.5122956 11.160139 -11.390147 0.07768258 -0.44748768 11.083072 15.765957 7.8932257 5.3696885 -7.220079 -4.62936 10.707978 -23.396814 18.374544 6.0185757 -9.504799 14.636087 5.1288795 1.1188886 -18.778572 11.577983 20.925724 6.1349773 5.6139646 5.0344787 24.809824 16.375172 -12.157986 -2.2439265 0.48438352 10.55909 13.97839 -18.054302 -10.085859 14.571093 -16.566181 2.2079487 -3.3720171 -0.23580913 -16.549734 6.0969214 6.624948 0.032990325 15.382674 15.8693285 20.738405 -9.43437 -17.809969 4.5981045 -9.977242 -9.217853 -8.106145 -1.2893821 20.86735 8.908669 -13.145261 -1.3289664 3.5220523 11.3609 4.6351233 1.8975542 -5.178132 -6.4296455 7.828578 16.491682 -3.571169 -1.3809032 -4.3632236 6.5778995 -10.9440365 -1.6265267 9.4387 -1.9675567 -10.314539 -1.0705123 6.382681 4.5778465 14.156388 11.431426 4.332094 -2.7850013 2.140279 3.6071277 8.934863 1.0748502 5.428093 5.412754 -0.8541781 -2.8352692 9.562239 17.335876 0.059759077 -1.1626314 5.243639 -0.24768406 4.026981 10.308614 0.70838493 1.9971511 -7.861356 -12.9247675 2.2871406 4.524354 -3.6227813 -5.4322686 6.9042983 -0.507467 5.407046 0.53695405 -8.693693 8.583617 -8.80532 -10.001941 -8.287131 5.5340548 0.2553957 9.87567 -1.1687605 1.8839651 3.6283002 -9.785672 2.0464416 6.045675 13.280743 -2.7350175 -8.440455 -14.573911 -3.857605 2.4688792 -4.8496003 -0.9340079 -3.1594837 -2.330555 0.8148832 2.0242906 -4.8736706 -5.0701256 5.3233867 5.8293 -8.020639 4.91518 4.078267 13.108432 10.574274 -13.633124 -1.5043849 -1.2271645 -10.356751 -5.160947 -5.9628944 -3.784347 -5.7168436 -3.1056972 6.7896376 1.2518241 10.179918 -6.6931505 -4.754144 0.32001236 0.4150262 11.040524 11.334504 2.5205946 -3.8810687 -0.41573837 2.0362124 -4.202855 -14.857802 -3.5634732 0.34522328 -1.1616402 4.73028 -12.537542 -14.290815 -2.8614612 17.498154 5.438123 9.768505 -4.849494 23.36899 4.667702 -3.2539198 -23.718952 3.9085135 -3.1476107 6.427696 11.811525	Lansioside A is a triterpene glycoside isolated from the fruit peels of Lansium domesticum and has been shown to exhibit inhibitory activity against leukotriene. It has a role as a leukotriene antagonist and a plant metabolite. It is a triterpenoid saponin, a N-acetyl-D-glucosaminide and a monocarboxylic acid.
61672	1.1351733 1.2524976 0.7152478 -0.36561024 -1.8725964 -0.90833014 0.35504884 1.3068652 0.12394501 1.5521696 2.363491 -0.66939133 0.28693074 -0.08816339 0.25398132 -1.9745867 -0.69689316 -0.3775563 -1.2782552 0.51685816 -2.2751493 -1.0947064 -1.9799933 -0.1466224 -1.5799972 0.28357887 -0.4469535 0.24207872 -0.47306558 -1.5130599 -1.5675846 -0.94114506 0.58566296 0.8423455 1.1229657 0.4295942 -0.102484345 0.0676332 0.47424802 1.2070882 -1.3360745 -1.3469149 0.35038134 -0.04753175 0.15669623 1.7130905 1.4610941 -1.38548 -2.4120593 -1.8521159 2.5963829 -0.9765086 1.4998972 1.5283964 1.1379737 0.719689 -0.08640803 -0.7349982 -1.1595484 0.28859794 1.3654041 -0.39050338 -0.54254067 -0.57822514 -0.006566382 0.6608933 1.315591 0.52439785 -0.15190884 -1.0147249 0.5253978 -0.3423568 -1.3620818 -0.89918196 -0.8956975 -0.9181844 -0.5102349 -0.42000058 0.95683336 0.3097393 -0.4286214 -1.7169831 -0.98486274 -0.18306352 -0.4508422 -0.68954295 0.33692753 1.6081026 0.40831423 0.65667844 -0.09764471 0.27383623 -0.7421721 -0.36201888 -1.4101166 0.79229605 2.1310394 -0.8045337 -0.07751012 0.076031454 1.1962318 -0.3172672 -0.95986176 -0.080072366 -0.834496 -0.48733374 0.2103776 -0.16180666 0.7875009 0.56799585 -1.4573566 0.090140566 0.6029921 -0.0050093643 1.225593 1.5063921 -0.3828742 -2.2670095 0.90455294 0.34360647 1.70714 -1.3599619 -1.8169343 -0.28855446 -0.3461084 -0.60875756 0.88135535 0.8279153 0.79265624 0.25880063 0.17076838 -0.3979349 -0.8740019 -0.24688327 0.6684494 0.5320812 2.3481693 -0.6975087 1.295053 -0.1224415 0.56675863 0.5882687 0.26188633 1.0374542 1.4157342 -0.3835956 -0.46421063 2.0023546 1.1265022 -0.68542564 0.22172545 -0.0937357 -1.2541202 -1.2194184 0.71464163 0.26192948 0.7061827 -0.17687562 -0.5327179 0.86782163 -0.040765412 0.85325706 -1.0371879 0.49754235 0.4740966 -2.4746587 1.5648642 0.63817 -1.5561688 0.5423731 0.707438 0.11797858 0.3071977 -0.27940732 0.6595148 -0.67838323 1.0373045 0.87436116 2.231582 -0.06958431 -0.2629016 0.65796846 -0.88555735 -0.94908154 -1.0256323 -0.16575556 -1.2150576 0.9822099 1.2122843 0.21065173 1.1702874 2.170437 0.07572843 0.57481986 -1.7473139 0.014162853 1.3146813 -0.64317876 -0.11500463 -0.29253387 -1.2154968 -0.75993776 1.4600297 2.2014585 0.20311888 0.23260646 0.55740494 -0.058041994 1.3671421 0.8886741 -1.0205413 0.8957051 0.13160901 0.43260592 1.0735898 -1.4453791 -0.29401398 0.17055172 0.48757553 1.233133 0.92602086 -1.5882573 -0.5771017 1.1093011 -1.0631367 -1.4471494 1.1848191 -1.4517901 0.048809126 -0.6697854 -0.076312125 1.4750081 0.7485646 0.73502284 0.9344066 -0.5291838 0.04097698 -0.48465708 0.96511704 -0.24221069 1.1472603 -1.473641 -1.4492272 0.19996776 0.3361544 -0.11056774 1.131727 1.229709 -0.7808556 -0.030806951 0.52222604 0.15634042 1.01352 0.9749297 -0.35115448 0.054096714 0.18842363 -0.87217146 0.85160106 -0.6827619 0.8734077 0.17085591 0.006726793 0.32792732 -0.15062523 -0.5150548 -0.14650622 0.5365819 1.6731793 0.56708133 0.38155872 1.0070728 1.5436587 1.6372236 1.5572863 -0.282268 2.3542774 -0.067461364 -0.66413146 -0.10080943 0.20966204 -1.2344989 -1.9438016 0.23642126 2.045544 -1.3642998 -0.56628114 -0.055974703 0.18694057 1.1080703 2.9364522 0.060271382 0.5602967 -1.1169964 0.6226925 -0.6771595 -0.6107713 1.3004262 1.5338074 -0.71852475	Vanadate(3-) is a vanadium oxoanion that is a trianion with formula VO4 in which the vanadium is in the +5 oxidation state and is attached to four oxygen atoms. It has a role as an EC 3.1.3.1 (alkaline phosphatase) inhibitor, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, an EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a trivalent inorganic anion and a vanadium oxoanion. It is a conjugate base of a hydrogenvanadate.
135475930	2.2529376 12.5366335 -3.9228306 0.9934524 0.65164644 -11.925306 -7.7493615 5.268511 7.9975734 4.311849 7.7882457 -9.271315 -3.9414198 13.719222 2.3026383 -4.268433 1.7105005 -0.92399323 -17.754194 5.9331865 -6.7839503 -8.591817 -13.7906 -3.9769526 -9.2871 1.2599453 -2.5775938 5.005016 2.8934722 -5.6848555 2.7205505 -2.557552 5.675517 9.195602 12.8842745 1.0544199 0.3485012 5.4605246 2.234223 -6.2872553 -4.963112 -0.17325923 -0.22466753 -0.058950424 -5.976758 -0.01367496 5.738392 -0.08340791 -2.880651 4.265967 10.340745 -5.311214 5.243156 7.3303585 5.593906 -2.4125137 -1.4623258 -1.1099102 -7.355774 -1.1675467 3.2034402 -2.9960463 1.5079219 5.965166 -4.6506615 -0.86246073 4.351409 7.8021708 -0.6333504 -2.5210023 2.019351 -1.9883622 -4.1878324 -0.9661557 -0.4318167 0.073037654 -6.365335 7.0112405 7.302474 1.9127691 -4.9054804 -9.954701 2.2180362 5.4295826 -3.168673 -2.9884753 5.054439 1.5761838 3.7835493 -4.5721016 -1.1412683 -2.3327808 1.2413279 -1.6659703 -7.248377 -0.39189464 4.9254355 -4.725555 -0.6286381 -1.2704498 2.9404438 0.33570418 -11.489604 -0.84773326 7.772785 1.5930754 5.123268 2.0445275 1.5990838 2.7171218 -6.577662 -0.121936455 1.118992 -3.349112 13.540432 -5.273297 -3.7711854 -0.03284669 12.435661 8.839158 7.9547167 0.039667975 -14.340091 -5.9833093 8.957449 -8.532212 14.656867 4.753661 -5.0440493 6.9014244 -1.5209299 1.3505851 -11.362904 6.7782445 16.593458 2.0782723 8.393554 -2.5303612 10.759986 10.739196 5.788706 -5.470586 5.1971846 9.378786 10.017387 3.196549 -3.97698 15.089378 -11.285261 -2.6106412 6.6240067 1.8303956 -13.295806 -2.129816 0.67173827 0.0489316 11.829679 4.6450334 3.2059307 -5.1695657 -6.040268 -1.4078826 -11.276177 -1.3173716 4.4988813 -8.747955 17.298096 6.3056173 -7.1227736 -4.5254936 2.0656629 -0.9779896 8.32186 -8.076894 2.3646655 -0.566042 8.489596 2.3962278 3.1058712 6.785629 -5.249043 -0.9354776 -3.8897831 -2.7014499 4.417862 -2.1580567 0.00088775903 -2.5081298 5.050225 -5.2697864 10.224733 0.8612472 -3.8608775 0.7687598 -7.8585763 3.9721174 -0.14198199 -4.475568 1.2353623 -1.1753107 1.3709915 -3.755671 4.134479 9.783416 5.6048794 1.1781856 3.3355434 -6.392147 5.6720905 4.1727824 1.505522 4.1933374 -0.7857759 4.6438584 1.6114801 5.0666556 3.9400282 4.3321896 -1.4072666 -4.0072675 0.83202136 -15.988877 -4.545363 1.1299912 -4.444664 -7.2205524 1.0455487 -10.810892 3.0077896 -4.527812 -2.2171547 3.3620968 2.4112992 5.3105783 -0.11249989 0.13991001 3.459275 2.789814 -0.13833873 -1.0835515 3.759887 -12.7914915 -9.674309 0.45446113 3.3943717 -2.0583694 7.652356 -1.8897333 -4.2585583 -2.0084383 9.025785 4.203675 5.6099916 5.9121766 0.60599375 4.9977884 3.6158226 -12.441013 -4.311987 -5.391494 -2.9132502 -3.2244675 -2.9131045 4.4101553 -4.4880004 -3.2212987 1.0840394 1.9900923 6.4586096 2.9081173 1.9084063 3.0125244 4.829229 3.5289783 14.552044 1.7644588 8.796939 -0.8474475 -1.1525307 1.3446803 -2.0832257 -6.1019616 -1.4853445 2.9329648 5.291781 -7.1183786 -7.751347 -4.8987327 3.605365 -1.9634843 3.5737393 -1.830804 11.455383 -5.516092 4.412655 -6.9705625 -0.014687825 -2.8539057 1.8049955 0.6368151	8-nitroguanosine 3',5'-cyclic monophosphate is a 3',5'-cyclic purine nucleotide that is guanosine 3',5'-cyclic monophosphate in which the hydrogen at position 8 on the purine fragment has been replaced by a nitro group. It has a role as a Brassica napus metabolite, a signalling molecule, a biomarker and a human metabolite. It is a 3',5'-cyclic purine nucleotide and a C-nitro compound. It derives from a 3',5'-cyclic GMP. It is a conjugate acid of an 8-nitroguanosine 3',5'-cyclic monophosphate(1-).
2444	-3.9911432 4.1714244 -3.1736119 -2.6856475 2.5218508 -4.6897216 -5.9021378 3.4295208 -7.561107 3.5777285 3.961218 -5.1557274 0.5594865 6.145241 4.4450536 -0.85662466 0.17392442 0.085648954 -9.204524 3.4882834 -5.707177 -0.46347785 0.17360532 -7.9227324 0.6414606 0.9098674 -2.90098 7.469008 0.031055585 -6.345184 -0.18341775 -1.3070931 0.23059121 3.1445048 1.9215167 2.853481 0.613214 5.234499 -2.0596602 -1.4676603 -3.6173022 0.36548582 2.0058026 -4.2765903 -3.4591658 -2.291966 6.3730903 -3.8654354 -0.35669026 3.6587121 5.9535046 -1.9330384 3.6421852 0.85600954 -2.4019432 -2.7341917 -1.4030465 -4.522321 -4.0614705 -0.68382275 -5.3333163 1.679312 1.4465114 4.1758866 -0.6500585 3.2933378 -1.8866931 -4.9001226 -1.4843495 2.2574093 -1.3908229 4.2383165 -2.0396366 3.38131 -3.1162345 0.4534557 -2.112939 5.2601275 6.3131227 4.9583635 1.0598398 -1.7158426 0.87908477 -1.2126126 -1.6705104 -2.2640169 4.444846 -0.69384 8.111145 -0.21580115 -0.6426952 -6.094429 -1.1004502 0.28653076 0.022948526 1.6560898 -2.1315308 -1.5366094 -2.308311 0.13953182 -1.4869949 -2.4198868 -3.5683572 -3.4024024 1.6238582 3.0410225 0.021281853 -4.087159 0.13555892 2.5975986 -5.3081765 -5.2422056 -7.4385934 -3.4512336 5.676039 -2.9445863 3.664257 3.6012816 -0.92833793 5.0329676 1.762464 -0.24918978 -5.645855 -0.02986878 6.871099 -9.306332 5.1523724 6.729269 0.535178 1.7171787 7.6624217 -2.10122 -9.073137 3.5123577 4.3554773 3.303494 -2.6620772 -5.8747697 1.3019961 0.7632419 -5.393705 1.6459117 0.3682123 2.3164923 8.859533 -5.320077 1.1745348 2.262519 -7.1480637 2.6373248 7.6051235 -6.7741585 -10.728364 2.791899 -1.1035767 -1.7599316 2.7086596 -0.812103 1.5495933 -7.006271 0.075328365 -1.4723152 -5.778394 -2.4894261 2.9885356 -1.6704713 9.219927 5.017028 -1.3742263 -0.027810082 1.7016683 -0.5607495 5.817493 0.36464393 4.3645635 -6.029504 5.1335907 -0.9510243 -9.670906 -1.9954792 6.9305162 0.26029855 -4.680844 -1.4390912 4.6216826 1.1185454 -6.4047246 3.7503722 -2.7798896 -0.034834035 7.0598154 -0.99820864 -1.0274128 -1.584662 -4.1889267 -3.2217238 2.7216835 0.9036581 -1.195583 1.2010984 1.9129286 -8.230254 3.2119257 0.9023354 4.1041727 -0.4934376 -0.36925906 -1.2710109 2.912944 2.6009312 -3.1962569 6.069486 2.4959507 1.154404 4.6912327 2.2260833 -3.1862216 5.0852466 -0.13441482 -2.3807359 2.627224 -7.835077 -4.8942757 -2.066897 -8.422114 0.15630752 5.1067295 -1.8754612 0.62627774 -1.9530232 3.8715503 8.2189 1.2562399 -1.2137985 -1.0713216 1.1906806 -2.7954996 0.25284615 -0.15140443 0.069531664 1.0549932 -3.6365604 -0.9176044 -0.0064658574 -1.4485089 -1.4220816 2.6681943 0.24936152 -5.487617 3.4224524 2.1277187 4.6888804 5.679117 0.5970891 -4.0584116 0.019806713 3.9282384 -6.2387433 1.305405 -4.449095 -0.37120628 0.40308022 -3.4297335 0.9871545 -3.5009787 0.11955696 -1.802233 0.71884227 2.3149128 4.9061003 0.6449411 -4.0284376 1.357851 7.8723497 12.645577 -4.319587 0.9057617 3.1287596 -0.21897055 -2.9337027 -8.197841 -9.1684 -6.6350837 5.3195534 2.6232903 -1.739435 5.850218 -2.7844574 4.3074965 -0.024861164 1.1091479 1.9168942 6.7031407 -4.2191377 2.8008194 -6.1407485 2.1527023 3.563914 2.83485 2.3831015	Bromazine is a tertiary amino compound that is the 4-bromobenzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has a role as an antimicrobial agent, a muscarinic antagonist and a H1-receptor antagonist. It is a tertiary amino compound and an organobromine compound. It contains a bromazine hydrochloride.
45266672	4.231873 14.955142 2.143374 -4.6812525 0.17465252 -19.167528 -5.0357985 9.440247 3.8536298 7.0559053 11.457592 -12.977567 -3.9260323 5.3479505 1.0916668 -6.7881637 2.205422 -2.932278 -23.906927 9.381004 -11.73064 -13.266625 -12.880703 -7.1914053 -11.306277 3.3118265 0.96497506 7.172581 -5.1537375 -11.644406 -1.393673 -2.9777021 1.949178 7.4473386 13.66509 5.5114064 -0.3716368 9.6910715 -0.115018636 3.203537 -12.0826025 2.1268737 -4.394322 -3.8977726 -8.915294 4.251502 4.956335 -0.5063106 -6.0192885 5.539554 15.211944 -2.072867 8.074605 6.198383 13.37319 -2.3224974 -1.9580798 -1.2252425 -9.204719 -5.3385844 4.6478972 -8.134463 5.2787414 6.777828 -3.7555385 4.086866 6.678158 3.30712 1.4218861 -0.67425996 3.6261659 6.6827717 -12.265923 2.5075388 -4.438949 -0.73591006 -13.005525 5.0135274 2.7968202 7.514048 -6.829821 -10.700024 -3.403232 3.419233 0.9205096 -4.2647147 10.448635 7.630941 9.8426895 -2.2744675 -3.7759337 -2.0472183 1.7978288 1.1419288 -5.0468097 3.1099086 10.318188 -2.168292 0.3731351 0.309122 9.205041 3.2160406 -12.168607 -3.99108 1.0931343 -5.4999857 0.8590725 -0.75320995 3.171694 8.686799 -8.29882 -3.4849703 -3.9460912 -0.016518898 13.956189 -2.0203652 -1.9138014 -0.72579134 9.766352 7.223079 11.971236 -2.1635303 -18.102955 -0.9368164 5.962457 -13.129324 17.53968 13.705755 -2.3047578 9.182978 7.451669 2.7259364 -11.598856 12.699147 17.58512 0.6579261 7.230441 -2.3985996 17.404886 7.860707 0.29400173 -3.4738777 1.0684814 7.961597 18.569052 -12.442177 -2.4957287 17.292099 -10.3597355 1.4249817 10.016361 2.7354138 -15.243467 -2.6671486 1.4718454 5.242876 14.790694 11.659285 12.319784 -4.696444 -12.013566 1.8562895 -11.151576 -5.202989 6.120765 -9.384049 21.999228 4.999023 -11.194931 -1.203725 3.6975079 8.417769 10.059222 -5.483257 -1.7070187 -2.579203 14.723542 8.596931 3.9420185 -5.4424543 -2.790465 0.6087698 -7.9799776 -2.7224872 4.3075275 -2.8604093 0.7606199 -3.7946417 3.962891 -0.07443699 9.411624 9.307157 2.707993 0.10214448 -5.896754 4.4342694 4.250455 -1.7189186 -4.2485847 -1.9536879 -7.570021 -5.683262 7.119864 11.319615 5.650356 1.9926019 1.4423199 0.5273958 9.161186 9.244733 2.8950574 -0.27891654 -2.4970427 1.6949388 -2.0559194 6.2855625 -1.1689734 4.2922797 9.878394 -1.5065393 -4.0250444 -6.7445617 -4.94946 5.079425 -10.061661 -6.346473 -3.6413164 -2.9422722 -2.455268 0.28602535 -1.1854627 7.327532 -2.594139 0.9306145 0.3709603 -1.9522556 10.612739 -4.6600595 -3.774977 -4.590494 2.6907823 -3.5352545 -2.574613 -3.998717 10.87009 -0.7501272 0.17668886 -1.5690868 0.121568024 0.93504715 8.068303 4.2029743 1.6875243 3.535665 0.5838374 6.2535295 1.6297544 -13.48833 -2.6358767 -0.63160515 0.7278105 -5.6597853 0.78080976 -1.909749 3.0460658 -2.1196632 2.740398 4.1480446 5.854788 -3.9598136 0.6924639 4.100654 6.3926115 -2.2133837 15.646871 8.371859 3.0319867 -10.054847 1.4994636 4.8749638 2.766996 -7.321121 -5.321665 -0.42875546 9.92378 -8.111038 -0.7935665 -4.768998 5.857855 -0.47464097 9.321991 -2.214899 10.664994 -7.255935 3.5203662 -8.67497 -5.2855835 4.944246 6.243759 7.374239	5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide(4-) is an organophosphate oxoanion that is the tetraanionic form of 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide.
439227	2.242148 2.0597203 -1.1104785 -0.41418725 -2.3558545 -0.9499049 -0.9246869 -0.2097562 -1.433827 0.8759405 0.35274753 -1.1320269 -0.9308933 0.45495698 -1.451757 1.5576469 2.7710264 0.9247434 -0.25408497 2.5717607 -2.5497732 -0.118644714 -2.0440207 -2.0344512 -1.6810896 0.999375 0.281541 2.5575612 -0.7689205 0.58915615 0.67600816 1.5523161 1.3429208 2.7318966 2.965066 -0.2883008 -0.6933049 -0.37369803 0.5373199 0.96888185 -2.2910893 1.5093359 1.9375206 0.4146486 -0.06352216 0.16337639 0.44086665 -0.4264671 -1.5478923 0.93120307 1.2546769 -0.12042248 -0.4019876 0.5256363 0.35128137 2.2505207 0.5539162 1.7284484 -1.6762241 -0.15827942 1.4078928 -1.3687599 0.03169759 2.728294 -1.2288107 0.57823044 -0.118423596 2.2951393 1.1385133 -1.2751601 -0.27338484 2.9673352 -1.5155176 -2.4000945 1.0350109 -3.013571 -1.3085009 3.4691718 2.0617747 1.8543279 -2.0505176 -2.6348057 -0.5703534 3.160954 3.0907655 -2.663681 0.09356995 -0.596156 4.4076114 -1.8766236 0.4690563 -0.8727953 -1.8590846 2.7864287 -1.9917238 2.666947 -1.6612854 -1.1274625 -1.4504578 -0.31227142 1.2818472 -3.7828913 -3.0944963 -0.8856729 2.6828454 0.15698816 -3.0671968 -1.6385686 -2.014625 2.810024 -0.8866229 -0.2713063 0.67914313 0.59343606 2.63635 -3.4049985 0.38025308 0.7640821 2.082331 2.2452672 -0.5867412 0.6768973 -2.8105109 -1.9322599 2.9755085 -2.9691513 4.7194643 1.4962107 -0.37786707 2.5271196 1.476165 1.0669162 -4.9501987 3.3836331 4.7832036 0.6767639 2.4064338 0.64189196 3.260779 2.4893003 -0.57804215 -1.1452044 1.2071843 3.367977 1.526318 -1.7238007 -2.2530077 4.136933 -0.5373657 1.6608913 -1.3269453 0.7412139 -1.5151721 -0.35497776 0.30961174 -0.9435732 3.2415574 0.6012767 2.377473 -2.110188 -3.1527119 -0.24125221 -3.943695 -0.9254416 -2.1307597 -3.098497 4.9601326 1.9750504 -0.73116124 -1.2732879 -1.9453154 0.35073465 1.9364197 -0.6675758 -0.41995037 -0.1994415 -0.19734573 3.2383242 -1.5385689 0.7478886 0.828668 0.102067485 -2.9912884 1.0098248 2.5939355 -1.1217284 0.69976914 -0.72036356 -0.072390914 0.72285116 3.854619 2.4329 3.31519 -1.7055802 -2.2319605 1.0818157 1.7524657 -0.24735573 0.024898816 0.2892354 1.039479 -0.24208891 1.7409872 3.0113184 0.5395636 1.8937774 1.3137624 1.0059246 -0.8372229 3.437506 1.4394127 -0.35443446 -0.13003138 -0.028059542 3.9657269 0.9123615 -0.6675981 -3.9755151 -0.7256111 0.9631594 2.465225 -1.3584036 -1.6552689 -1.0913907 -0.93257344 -2.3768435 -1.0600879 -0.09524171 -1.768882 1.2321839 -2.3885453 -0.5732392 0.52309483 0.20808293 0.56597143 1.9854138 0.4441029 1.0649556 -0.11583594 -1.2669775 -0.59316903 -2.7332792 -2.7294927 1.0656526 -2.3338122 -1.2157786 1.6730008 1.4588602 -1.5303487 -0.18392561 3.0132394 1.0109463 0.076826185 1.0371841 -0.822548 2.5801196 2.8058298 -3.8789854 0.53834265 -1.251554 -3.8646624 0.33264711 -1.8619121 0.7499937 -3.380538 -1.5866618 0.29992068 -0.957058 3.4876616 1.2666098 -0.6576568 0.7917893 -0.13936844 1.8136588 2.261786 -1.688867 -2.1133342 -2.1674218 -2.4014971 -1.8750256 -3.2598681 -1.8295604 -0.8158342 -0.28321692 0.25864413 -3.5132837 -1.5027028 -1.0554031 2.309186 0.3140378 1.9828601 -2.5507455 2.8551521 -0.03451758 -0.90136135 -3.4124074 0.5218304 -2.1690626 0.63845026 1.9953634	L-pipecolic acid is the L-enantiomer of pipecolic acid. It is a metabolite of lysine. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a L-pipecolate. It is an enantiomer of a D-pipecolic acid. It is a tautomer of a L-pipecolic acid zwitterion.
4054	4.019734 1.8901656 -0.49857873 -0.8427034 -4.873795 1.9583946 1.3458564 -1.7049558 1.2482761 2.2569287 4.4847155 -2.0832753 -1.0520097 3.2870002 0.48848867 0.38947272 6.9289 -0.77822304 -3.3587923 3.4820611 -0.57464886 -4.9963446 -5.1747913 1.5731801 -3.4343033 1.4738125 -0.8061152 4.515491 0.60475445 -3.9809012 1.7137345 -0.924969 -0.9810376 4.094008 5.7575593 -2.2301874 -1.357272 3.0207148 -0.7020737 -1.8344424 -3.3984218 3.783794 6.9533544 -1.9697968 -1.8124921 0.56437504 -0.5765893 -0.1552138 -3.75856 0.4934051 3.4228387 -4.2764473 0.1738211 0.76540816 0.2616348 6.071525 -1.3977393 5.0073285 -2.1660104 -0.66158867 4.5352464 -1.7504444 -1.5980635 9.543857 -3.3375332 -1.8660164 1.640264 2.2242706 -0.7141478 -2.2440987 -4.1377745 0.05122946 -4.4952674 -2.0179956 2.7272387 0.022639548 0.27067244 5.5227265 2.6772246 3.936708 -2.3001885 -1.2719455 -0.45585483 6.1376486 1.2231238 -2.9734263 0.49706376 -4.413717 4.4615173 -1.5402889 3.831239 -0.7902351 -3.8198338 -0.09183865 -1.7023922 4.3697557 0.49517903 -0.17748126 -4.411773 -2.4877465 2.4378552 -4.419599 -2.421721 0.416528 4.5033054 2.761161 -1.4726977 -4.2661786 -2.662444 5.9366016 -2.8182728 3.7301455 2.4748127 -0.289398 4.8069096 -1.4768143 0.7474402 -2.0856156 3.466379 3.9166155 -0.9206981 2.3389833 -2.5228088 0.31212774 4.7758102 -4.8781314 2.169987 2.2369635 0.11246573 4.0529175 0.33169118 -0.7939277 -6.0283804 1.8048712 4.7689276 0.64195883 2.4503 0.010826156 4.6490135 2.321844 -0.642406 0.86891294 1.64486 1.463561 0.7891414 -1.6481806 -6.330252 4.0544977 0.20456539 -0.48366857 -2.97276 1.2024417 -2.6625247 0.3271401 1.5263829 -0.05235403 1.5772136 2.476083 1.442814 -2.2863574 -1.4311872 -1.3153714 -2.5034585 1.8921018 -5.0595345 -0.78886217 6.8801026 2.497273 -5.2233777 -2.5761826 -0.12829064 2.5039182 0.48069787 -1.0398589 -1.4523054 -0.09420325 -0.4323756 2.4842894 -0.54626715 1.4335791 -3.2280295 0.5037687 -3.447288 0.691296 1.4736892 0.9833157 -3.6796176 1.9516696 1.8176638 -0.08297067 3.60322 2.687694 1.3494729 -3.703418 3.6375496 1.0940995 3.6434424 -0.31859362 2.604374 1.541185 2.4426181 3.1656122 1.9789023 3.3836951 3.5383816 1.0767412 3.2730107 -1.2646109 1.3182077 3.060422 1.1694182 -0.07869595 -2.2170358 -3.3268087 3.5605242 0.4785143 0.79922634 -0.84772074 0.3671184 4.0441184 3.5521622 -4.5931134 -0.779492 -0.35116595 -3.0633256 -3.111721 -1.31814 0.4344846 0.599481 4.487108 0.5949127 2.3090303 1.5110308 -1.0614989 0.83360296 1.2827593 -0.4429439 1.0900828 -2.158148 -5.6218624 -0.13977875 -1.8163202 -3.48448 1.9952259 -4.685705 -2.7623243 -1.0698949 2.1036925 -2.8723953 -2.8711572 1.1277068 -0.40783703 1.0537999 2.1764379 1.1008254 4.2991004 1.5916107 -1.8961788 0.58816195 -1.7605236 -5.031082 0.17605242 -3.5428653 0.26452762 -1.9044995 -3.6837597 0.9866197 -0.19590826 3.3371594 -1.4505985 -0.085268006 0.48290336 -2.199702 4.0991926 2.7669597 -1.9971175 -0.7886971 2.6815994 -2.610522 -3.1329963 -4.8705616 -2.8992648 -2.6590679 2.389305 0.6861444 -3.1609342 -5.246109 1.0708997 3.5936625 1.1865608 3.026532 -4.4811764 6.9732 2.1163032 -1.0680038 -5.0651135 2.0657396 -2.3280249 -0.22356181 2.9050052	Memantine is a primary aliphatic amine that is the 3,5-dimethyl derivative of 1-aminoadamantane. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels. It has a role as a dopaminergic agent, an antiparkinson drug, a NMDA receptor antagonist, a neuroprotective agent and an antidepressant. It is a member of adamantanes and a primary aliphatic amine. It is a conjugate base of a memantinium(1+). It derives from a hydride of an adamantane.
54750751	-0.3042917 11.987161 -1.2647299 -7.3196144 -4.122883 -12.346053 -5.268982 7.185469 1.3453068 2.715871 6.280982 -9.472899 0.6690985 4.1695385 -0.41537535 -4.726379 4.6151967 5.9298906 -19.975403 3.069134 -5.3204465 -9.480435 -4.102335 -10.657269 -3.3310018 3.1528773 3.1145658 12.195437 -6.0937576 -5.88257 3.2361636 -9.099631 0.061558545 8.139966 8.681404 6.5242543 -2.060554 10.553475 -3.0010688 4.283311 -4.7935376 -2.8210497 -0.60062104 -8.713602 -8.627197 -5.3910184 -0.39922094 4.0921793 -1.6625879 12.182588 11.530048 4.2935767 6.7856936 7.1655946 3.8745182 -1.4343766 -1.5917668 -1.2525709 0.46447822 -2.4130251 -1.949902 -12.043388 -1.0223607 11.622771 1.2708702 0.28421283 8.039225 3.8726716 3.4162707 4.981227 1.5386536 -0.10800728 -5.6399674 4.8017645 -2.2293613 -3.8356879 -7.9605126 13.786678 6.580076 10.757985 -7.0016813 -4.9539695 1.8671856 5.8631997 4.7255077 -4.5669336 5.4501348 4.1752396 18.39694 -9.181595 1.47986 0.5535124 1.9395572 -0.14310414 -1.3979988 1.7279065 6.0093827 0.9606948 1.3227873 4.027394 6.643178 -3.0142734 -12.60356 -3.5247767 -1.9767864 2.9598384 -0.53001386 1.4447308 1.4925313 2.6592689 -5.423177 0.42455107 -6.303836 -1.54699 8.100838 -0.6874571 -5.111861 -0.13573411 7.867512 11.459535 9.068335 2.8423128 -12.602385 -3.9238467 6.776042 -16.138178 11.813612 12.777222 -2.113596 9.456423 11.335284 -2.6054125 -8.836396 4.3624105 18.783 1.1909778 2.5725572 3.3730474 15.542714 6.989423 -7.2454805 -2.4317384 -2.671248 8.35342 16.431791 -17.259727 -4.876277 10.518875 -10.83634 -0.75731367 8.171214 -0.28724498 -18.58079 4.9656124 -4.773985 4.1539373 15.43759 11.380366 10.840243 -6.260065 -12.121624 3.3110046 -5.4344053 -9.265445 8.946314 -1.2107365 19.251865 8.208647 -7.468607 0.5912235 2.4952474 10.495106 5.5070553 -3.1870553 -5.6609287 -0.012973517 15.954376 9.464498 -9.969666 -5.480223 -0.08773869 -2.4967315 -13.857538 -0.96158844 5.9792967 1.400919 -1.7576154 4.851506 8.002252 7.625224 2.9320397 13.536986 0.88303405 1.4451376 -3.7289927 0.69781125 7.165236 4.9167137 3.2071447 2.194175 -7.4267244 -7.1862893 4.0695686 10.010805 2.7667747 -4.3333864 0.88570535 -3.49045 3.7129645 2.914105 0.6969162 0.78186715 3.6952026 -9.499187 -0.6463057 2.2465985 -4.755171 -0.82589865 9.6328125 -2.451568 -1.9200355 -0.68657553 -5.7617826 9.085969 -18.976173 -2.5947537 -2.2999177 1.3661633 -4.943827 3.9974756 5.376162 5.3535137 0.16678098 -5.360387 1.9720623 -0.9223012 11.258899 1.1652577 -6.467746 -5.778294 -2.5991144 -6.904459 -3.6493323 -2.7571287 8.776547 -1.2154199 0.9720914 -2.4552665 -3.3151617 3.7765293 10.906849 5.3127503 -3.5094748 4.3087053 0.82782984 -2.0439768 8.381614 -12.558817 -3.3162782 -1.8525027 1.67211 -10.823758 0.4236649 -3.4151103 1.0979993 -1.6173683 3.4386578 -2.519679 7.3083363 -2.1549675 0.052004814 -3.3594012 -0.74489844 8.647652 8.519409 13.1309 -1.0098298 -2.7704582 6.2623672 -2.427779 -11.635466 -2.3117466 -3.9138699 4.1589155 14.891035 -2.163863 -3.5980601 -0.7288413 14.115771 5.3105803 7.77092 -0.7343154 15.819362 -2.7188299 4.1122146 -13.958154 7.879106 -6.308809 5.8838816 9.53152	1,12-di-L-ascorbyl dodecanedioate is a diester and a member of dicarboxylic acids and O-substituted derivatives. It has a role as a bolaamphiphile. It derives from a L-ascorbic acid and a dodecanedioic acid.
70698270	2.592176 6.879028 -1.321148 -1.9935477 -4.884968 -3.5484347 -6.2207103 0.24928606 -2.7756107 2.7332637 6.765375 -4.0204954 2.8540769 11.488378 1.4426789 -1.2790527 11.75782 0.9210074 -9.027901 6.339485 -3.9646175 -2.9602091 -3.576218 -4.1505384 -6.438473 -3.5590706 -1.1925856 9.421453 -2.1190228 -2.6489234 -0.8779006 -0.3045328 3.182259 5.4544253 6.78135 2.6553922 1.3731132 4.8536983 -0.19214156 0.08566028 -2.26264 1.5122155 5.263728 -4.1245475 0.24198577 -2.3412259 4.3992314 -3.0141964 -1.7874297 0.26072797 6.8564024 -3.7643323 3.1575882 3.6699924 -1.5476904 4.510857 -3.4699109 -0.4693795 -5.1732373 -0.17205569 1.7887229 -0.16371748 -3.3852663 10.442425 -2.839463 1.8613123 -0.79338896 3.0059361 4.1559105 -3.3334234 -1.5901302 4.286822 -4.0671835 -2.024075 0.7900752 -1.72333 -5.386312 11.750519 6.654918 10.6419525 -1.4485307 -4.719985 1.5140283 6.4282613 -0.24548471 -4.547342 0.14036459 -3.823326 8.896332 -2.989662 -0.9326151 -1.3219532 -1.6771302 3.0510275 -2.462003 4.3214865 -1.406321 -0.9253426 -5.981131 -0.5244911 0.66408664 -7.5629053 -7.427984 -3.1349533 4.513614 2.987451 0.84763086 -8.956906 -0.8487481 5.295185 -3.1094801 -2.035777 -2.7028482 -1.2029426 7.687669 -5.312687 0.71122396 -0.76775765 4.9450016 6.5201583 1.5567261 0.572306 -7.3040867 -2.7902076 10.180772 -11.343716 7.823837 2.94993 0.55522233 4.0450177 3.387858 -2.2561154 -11.5541315 4.094405 10.10182 3.4669585 0.476095 -3.466052 5.8539877 7.724409 -2.9130714 -1.0039223 1.6258978 6.004955 6.6418996 -4.681178 -3.9075284 4.6813607 -5.302454 1.3168994 1.2057287 0.23344472 -12.715847 2.4044304 2.306692 -0.76074934 3.581738 2.6620486 5.3053 -7.454636 -3.8252523 2.5914676 -4.5988603 -4.206256 -1.2787638 -2.89782 9.864039 4.66178 -3.4677687 -2.628362 -2.8066719 2.3161983 3.2084484 -3.326185 1.6700276 -2.7236373 1.8412442 1.102535 -1.7247181 1.655844 4.2127953 -0.022035148 -4.8010826 -0.58390695 7.151912 -3.5554802 -9.021787 2.4487355 1.1136265 -0.52208716 10.95345 1.964455 2.3274019 -4.9729757 -2.0454075 0.9815126 7.874839 -3.1571069 0.7759975 1.1538879 1.9494312 -3.3394256 4.266268 4.3248105 1.9299487 3.7087243 3.3861785 -1.1045921 5.45878 5.321309 -0.13445528 5.4593163 -0.27286434 -3.5980215 7.852422 0.0046998933 0.7225746 -1.9868233 -0.37941122 2.0377855 4.700278 -5.811498 -5.0633345 -2.7734697 -6.3934364 -2.3367028 2.1022444 -3.176968 1.6216732 -0.05268316 -0.52015924 3.7165103 4.862193 -2.8790793 0.4017862 0.6926437 0.02585031 0.75853276 -0.73720896 -3.1098707 1.204538 -6.183957 -4.577069 -0.24469334 -3.9647138 -3.2739604 1.5291152 2.9343734 -4.637753 1.8262115 3.262988 3.2822313 2.9625635 -0.422324 -1.5351691 3.42417 5.344071 -7.2780414 2.1365304 -4.622584 -5.177473 -2.1099756 -7.6696 0.72152233 -9.148433 -1.9428971 -0.31843185 -0.4431108 4.5085177 1.8338583 -0.092987016 -2.0549831 -0.015569121 9.358407 7.7046337 -4.1357203 2.364949 6.2164707 -1.926609 -5.0350947 -13.522481 -6.7209816 -8.690102 5.876505 1.4551895 -5.6837687 -2.2237167 -1.5857847 6.915783 -0.5878758 3.5194771 -0.37992755 12.785037 0.08443859 0.4206824 -4.379332 0.5540332 -1.4666333 1.6334665 5.968486	4,6-secoangustilobinal A is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid.
16134395	-14.800019 22.036839 -18.305632 -5.492113 -2.8893466 -28.966087 -8.994765 10.636161 -9.903585 8.305904 -0.5154315 -34.192524 -1.6427488 2.23282 -10.262143 -9.021499 6.2889676 8.971646 -41.397385 11.184717 -26.735281 -25.775145 -9.921221 -30.824457 -12.237938 14.546745 7.1219134 24.571178 -17.921339 -27.288954 -6.477693 -17.929888 10.806785 27.552824 17.72138 19.343098 -15.352811 13.032238 -7.782222 23.083261 -4.6315665 1.1095573 -9.648653 -7.923598 -35.212887 -12.973256 4.884995 17.109316 -0.04688051 24.829521 17.807026 4.9583235 14.781627 20.819557 7.9078636 -7.544709 5.629856 -6.1081433 -7.610698 -8.449456 -1.9129015 -5.5827827 12.452759 19.338074 -17.298391 6.153773 23.037624 27.107302 3.745675 -0.8442668 2.2449536 21.313536 -29.39403 -7.7412233 0.8771914 -15.864514 -27.67612 22.867289 21.396824 32.999317 -9.995402 -27.377007 -0.6677777 32.809006 9.616279 -7.250574 11.082031 7.360314 35.69768 -17.260807 -4.7073383 -2.0343554 1.9003493 14.4146805 -15.4197235 16.616209 4.276737 -3.6667871 -14.4886055 0.23788962 -0.7406366 -8.237256 -36.55383 -13.494253 23.44773 -3.9488106 0.34490693 -10.552377 -2.1172757 37.94003 -22.758444 -18.382412 -32.303825 -3.5072863 25.540916 -12.151939 16.358274 9.075413 16.285616 32.78608 17.60351 -5.3524127 -38.954952 -13.604775 30.73312 -39.659966 52.179153 29.255297 0.06221699 31.055979 43.210274 -16.032272 -30.915703 29.35849 46.0882 1.7990019 8.696041 -3.4954636 43.156506 26.490288 -10.397512 -16.918613 0.32037258 35.112003 47.12124 -27.75393 -12.965732 29.65811 -31.334562 -1.6884222 17.57345 -3.357393 -56.319157 4.3160353 -5.5248785 -6.4862084 49.796783 14.385259 32.072742 -30.332752 -33.388966 10.07195 -38.607098 -21.982307 18.225887 -25.001566 50.77991 27.922235 -25.718082 -13.151783 -10.748985 22.363428 24.972118 -6.38205 0.1075777 -18.392372 32.527225 38.869877 -25.302193 -17.440546 14.635614 -7.0764747 -24.504608 -8.770983 29.940222 -7.443822 -13.838981 17.792257 24.786703 9.935414 37.786663 29.385065 11.57193 -10.159085 -21.04794 12.420051 18.392794 12.920043 3.047763 -5.469643 -18.179638 -34.21645 18.550695 34.308674 -0.6412187 0.68178666 13.713449 -6.8757634 13.793367 13.749845 11.345826 14.813353 15.736707 -11.58287 27.505255 9.543539 -15.888733 -4.269593 -0.039357636 -6.9264107 11.47438 -18.384542 -24.336794 6.738062 -50.925568 -10.210239 0.06476184 -6.7218637 -16.980253 0.7618595 0.8247298 15.806556 -9.453423 -9.808971 0.15695734 2.7586923 26.345097 -1.6042898 2.214747 -3.1667964 9.297985 -17.711012 -14.199073 1.6454653 5.6328287 -21.808111 9.892163 -0.98288596 -10.100168 8.520987 44.93703 16.943157 -15.453893 14.871773 -19.015518 10.955418 34.663 -31.026897 -0.955523 -15.866361 -3.7681215 -31.429813 -26.753307 3.2064612 -13.818305 1.3560665 8.146482 5.455882 25.418053 -1.3013933 -2.6475227 -7.4106846 5.9281936 26.708363 27.63895 -7.685832 2.6055288 0.9297865 -7.8573337 -19.674458 -40.66165 -14.342165 -10.731365 13.621309 31.766476 -18.294277 -3.0074878 5.791891 34.88825 -5.430561 22.216084 -15.685571 37.75704 -12.738262 1.8757182 -28.517073 18.214968 -6.38754 8.832311 20.646072	Daptomycin is a polypeptide comprising N-decanoyltryptophan, asparagine, aspartic acid, threonine, glycine, ornithine, aspartic acid, D-alanine, aspartic acid, glycine, D-serine, threo-3-methylglutamic acid and 3-anthraniloylalanine (also known as kynurinine) coupled in sequence and lactonised by condensation of the carboxylic acid group of the 3-anthraniloylalanine with the alcohol group of the threonine residue. It has a role as an antibacterial drug, a bacterial metabolite and a member of calcium-dependent antibiotics. It is a lipopeptide, a macrolide, a heterodetic cyclic peptide, a macrocycle and a lipopeptide antibiotic.
90659800	2.1090178 17.365856 9.348953 -12.438291 4.466576 -32.035564 -3.3773556 7.6764836 5.052671 9.652683 8.800038 -18.34904 -10.070254 5.019962 4.5486784 -9.778765 4.319109 -1.1114001 -44.728634 13.013472 -15.777985 -23.123318 -12.611622 -25.836441 -16.39735 15.427919 4.2002397 19.12408 -7.184167 -14.943679 5.0217433 -9.75675 1.8351983 19.69437 32.554623 8.948212 -13.469547 32.526344 -1.5440719 10.803167 -17.441547 -11.554059 -3.75629 -1.2183635 -18.215914 0.5106993 -5.3579307 13.826423 -2.3966415 35.736504 19.025944 3.2477977 21.057266 8.763931 25.31849 -10.149728 -1.814773 10.141644 -3.2557228 -8.147556 1.3434738 -26.234255 3.320912 25.725515 3.1544378 -0.43361795 3.6909132 2.378839 3.0369065 -13.912177 0.32179832 2.9626155 -17.179583 14.459099 -2.9171913 -6.14597 -21.43469 23.170113 -0.5084549 5.3902516 -20.52548 -10.956739 -4.0588956 14.911139 9.372483 -2.8292882 16.292854 7.758233 27.758512 -14.183912 3.7896304 8.207945 7.739781 -0.21024442 0.42161852 -7.705062 11.20478 4.8698583 7.632999 8.084993 19.66323 6.80007 -23.649086 -1.4861668 -0.76690894 13.542453 1.7450489 6.2859898 7.683235 18.291279 -16.289764 15.296393 -6.5910263 -6.590456 20.08925 -13.08103 -10.653017 12.488093 22.416971 24.434088 30.566856 10.292746 -24.862778 -4.305705 14.254111 -47.175938 29.502783 26.43286 -14.048057 19.102615 17.082436 -6.2052503 -18.773737 24.865807 36.687187 0.8637984 13.655676 -0.5025549 37.15054 14.694207 -20.520264 2.3376403 7.568651 12.61191 43.813847 -31.455986 -17.751774 35.53676 -28.510326 4.9261823 16.80235 4.234864 -21.190327 9.356434 -9.571664 13.409198 29.743092 28.333836 45.770535 -6.7584453 -36.487274 5.620518 -17.862778 -12.628254 20.13117 -0.17228161 43.707634 21.876972 -18.283087 11.127152 14.847231 28.059164 6.7107964 -3.4975617 -8.27893 0.77601033 36.25237 22.311718 -22.962511 -22.975683 -11.882951 5.912087 -19.945042 2.915025 13.494588 2.8372486 2.0327914 -10.609611 12.407837 12.751035 11.515316 26.217577 -2.5141015 6.5060863 0.65124494 12.096937 3.2389607 11.713543 11.105165 4.612451 -6.8917828 -2.5842948 11.996795 20.87402 10.028477 -13.411662 -3.5858893 0.6722876 0.039130434 10.455313 -3.499813 -4.5218377 -1.4037946 -19.838308 -6.489072 9.323778 -12.639158 -2.5094116 18.924429 -14.618296 -8.565729 7.1492414 -6.8957405 18.404556 -32.014618 -8.314982 -20.656948 2.972669 -3.9504862 17.446173 0.54985803 5.406052 -4.0499835 -4.8082585 -1.1457365 0.6038899 31.123623 0.16460356 -24.385105 -6.394878 -6.119887 -8.515727 5.0751386 -6.893686 17.30061 10.052324 4.1104846 -13.651552 -9.085086 10.919646 13.181671 2.9013615 -9.313363 10.839796 12.176393 4.384833 10.125815 -28.676592 -19.89477 -2.2791765 -5.6263676 -16.392576 1.8862159 -7.902015 11.662764 -5.9990807 11.670271 -3.7527373 23.854773 -7.6150537 -7.041945 -5.041403 1.5189203 3.8991134 20.518211 36.07208 -7.267321 -13.52581 20.609814 1.2398894 -5.9158792 -4.8675365 -2.554129 -2.1475296 27.300003 -2.9864655 -5.8892756 -6.654269 25.4855 13.991402 17.468182 -1.9916949 31.098185 -2.6062589 11.482679 -27.01451 5.227071 -4.8844347 16.369938 11.468315	Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/16:0) is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/16:0). It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
50900509	4.7178097 4.221867 -1.5207362 -3.253997 -4.570462 -4.113114 -6.0095024 -1.4081019 0.6503906 3.2222328 7.534398 -7.6646013 -0.18886308 11.66262 3.6518588 2.1689339 7.935462 -0.44663206 -7.4699306 4.809801 -4.3650455 -5.9753346 -5.639954 -2.0740314 -4.504088 1.1737148 -1.7490832 12.071556 -1.357919 -3.597341 3.543344 -0.5922775 0.2801996 5.432635 7.650821 0.22446463 -0.41101864 3.2604818 -2.7204561 -1.3159734 -5.7965336 1.6428226 7.55873 -4.7113476 1.0734192 -2.9200428 5.0779667 -2.6337204 -1.656004 5.3485956 5.559731 -3.9033267 1.9789889 1.2730632 -0.20756474 5.633309 -2.1981406 4.6268544 -1.7632124 -0.6831073 1.9227049 -6.162788 -2.8677793 9.509498 -1.4783329 -2.6804633 1.77071 3.563854 -0.26768902 -1.5710055 -2.1718788 1.7254012 -2.8343542 -2.0199409 2.1715887 -3.8271496 -2.972798 11.123699 6.5138416 6.888937 -1.305913 -1.8906422 -1.3746841 5.597038 2.078251 -5.5161242 1.8201984 -4.9119296 12.925742 -4.1547832 1.3386075 -4.171884 -4.972066 1.1272004 -0.37477797 6.1833577 -1.0752063 2.8850543 -6.084454 -0.5200027 1.236543 -9.491584 -6.702938 0.55997765 5.0711465 2.7615955 -4.096364 -6.9085393 -2.4601676 4.486971 -4.4734616 0.14376083 1.7241699 -0.48432326 9.035758 -4.93022 0.09144061 -0.48981342 4.3907022 7.6364627 1.9201888 2.5016556 -4.496464 -0.795872 8.24195 -9.661772 7.8797894 4.9143796 -2.6581016 4.6355286 1.429637 0.97145134 -11.169294 1.1891233 9.10297 4.6445494 1.1554773 0.84459805 6.8050294 6.6021976 -5.224839 0.014186919 0.347975 2.4057617 2.1605232 -6.4482145 -6.018518 3.5844626 -3.7508516 1.3195169 -1.2893169 -1.6576902 -8.602249 2.9850113 2.1830764 -0.55342233 4.135666 2.990482 3.0165837 -4.6196647 -2.4807663 0.21604265 -4.69379 -4.3909626 -4.5397043 -1.3616863 8.880111 3.0436182 -2.3477802 -4.0697856 -1.3512237 4.2558856 2.0460153 -1.0685861 -2.7525175 -1.7470291 -1.2315606 4.401764 -4.8940887 1.9935356 -0.82009745 1.3392472 -7.3655577 -0.51555425 4.7472367 -0.9950553 -2.5578685 2.6083796 -1.2339584 2.7163427 6.1924005 2.4786012 2.6854923 -3.4402788 -0.47666383 -0.45340624 4.6337714 -2.1407707 1.1093524 1.2541038 4.952553 -0.51497823 4.137601 5.4155912 2.6033416 3.0011008 2.911334 -1.4387385 2.0287993 4.426686 0.1494773 0.09712863 -4.09782 -2.6316097 1.9524016 1.5302963 0.8584442 -0.2385323 -0.23986387 1.1079572 5.613727 -7.4809165 -4.014929 -1.7793108 -1.9209623 -5.7090464 0.45184016 -1.3145745 1.4646363 1.1437681 2.0261495 3.6789083 4.3440747 -1.9863486 1.5097734 2.0059774 0.3116036 2.0984385 -1.0493929 -5.4922466 -3.6864512 -4.0028787 -5.285801 2.5493693 -2.9276059 -0.9736688 1.2747324 3.3612816 -3.4557817 -2.8590674 2.4025493 4.2850146 2.1899529 1.0406207 -1.5965841 3.9044442 2.834663 -4.607542 1.6547157 -1.8494478 -5.5412183 0.51119447 -4.5747986 2.319522 -6.5944333 -2.3985677 1.4024996 -0.7666995 4.407281 1.9833515 2.2734392 -3.5914388 -3.0835223 10.113209 9.386431 -2.9850016 1.8483831 3.1566846 -3.246161 -3.7838418 -9.937569 -5.835773 -4.358953 4.2956643 3.2518187 -6.2438803 -5.809531 -1.4613643 7.262016 2.2093682 2.4969084 0.23495868 10.607463 -0.41680646 -1.8204482 -9.914514 0.101306796 -3.9846425 0.9882206 5.3674955	(4S,5S,10R,20S)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde 18,20-hemiacetal is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an abietane diterpenoid and a cyclic ether.
11870461	2.6191778 7.457116 -1.6512582 -1.8924834 -1.5536424 -7.404697 -9.126734 -1.7161251 -0.5122212 2.4382458 3.4454856 -2.671915 0.26978612 11.95538 3.8806682 0.7589837 8.230435 1.1433704 -8.579727 8.166668 -4.181689 -3.7303226 -5.020364 -5.870407 -3.880521 -2.0389392 -1.6027355 9.540399 -0.84525526 -2.8494132 0.1965129 -1.5998113 2.1936316 5.2498913 6.636979 0.49771276 0.08582424 5.9457774 -1.0163344 -2.2148392 -3.0390718 3.2723022 4.22672 -2.9923916 2.5813017 -6.5570602 4.1079426 -3.0866582 0.47575247 5.7913985 7.19558 -5.3038077 4.7746043 1.5916458 1.307107 0.051547818 -3.3652525 -1.8300427 -5.080366 2.0051086 -0.79637444 -1.47831 -5.160399 7.803882 -1.0163579 0.35387954 -2.0545363 3.3792558 1.335953 -0.5285943 -2.417488 4.1775236 -3.4478827 -0.8544516 1.3498791 -4.2960377 -8.3407755 10.807311 6.066453 9.145166 -1.7136599 -3.1159353 0.8987854 4.950473 -0.6384829 -6.32319 1.746491 -5.043957 10.802007 -4.0428786 -0.15456286 -1.4642501 -0.68533474 2.6629996 -2.625332 3.5138814 -2.1182888 -0.1629742 -3.0213938 -2.9283638 0.2889744 -8.418413 -8.800068 -3.0709913 7.6504765 3.5311284 -0.2599823 -9.3913765 -2.8267646 4.6284513 -2.9430687 -3.0701308 -1.1492894 0.41578794 11.043536 -7.113752 2.194655 1.1578825 5.2913327 5.0795527 3.1328433 0.5165151 -6.8533034 -2.6990647 10.666793 -12.220121 11.266853 2.4271474 -1.3040493 5.241644 5.1003375 0.51326936 -10.922146 6.303907 10.1143055 5.1279182 1.2894695 -1.8772914 3.535227 10.1102495 -4.299724 -0.36634704 -0.7009438 3.2315307 6.689679 -2.3093789 -2.3635654 4.856928 -6.5980215 3.494868 3.2705 -0.047849458 -12.458162 1.4112608 -0.16486853 -1.8801675 6.3242893 0.99919665 4.242941 -7.3781376 -6.490952 1.6194102 -4.226842 -3.9664237 0.29502007 -3.9777546 10.798003 6.0127683 -6.324522 -1.4466846 -1.3725833 2.3275604 4.599077 0.3296572 0.7676838 -2.240097 1.4516935 4.778425 -2.323828 2.2131217 3.2064075 1.7421056 -6.510092 -2.444765 4.534819 -4.93291 -7.493044 2.455265 0.36768165 1.8471318 7.717279 1.3323455 1.1238451 -2.1100326 -3.9931486 -0.91473097 6.65411 -2.286069 0.83875066 1.5813819 3.1153138 -5.8430333 3.8191493 5.6385765 3.296761 3.9626038 1.8348396 0.42250037 3.3168442 6.2447643 -1.6575289 3.7765918 -0.16747281 -3.0424438 4.447323 2.8065875 -0.40391517 -0.78560364 -2.257168 -1.8553433 4.584193 -8.891181 -2.866984 -1.7677114 -5.9705887 -4.0270667 2.3988504 -3.5643349 3.1807075 -2.3121245 3.01526 4.015625 5.3542852 -1.0327909 0.062777735 1.7448128 0.28644904 2.2309346 -2.1645906 -1.6511827 0.32443747 -6.135798 -5.1980114 0.78212154 -3.740261 -4.361611 3.804421 2.2375646 -3.160367 -1.7753356 4.0436835 3.814015 2.4828691 -0.54945356 -0.2761721 3.4764924 4.151118 -8.311161 1.5883837 -3.0756922 -5.178917 -0.3578269 -7.1358232 -0.07228753 -9.414583 -2.3842282 -2.6355276 -1.065712 4.2852683 3.8728173 1.6504925 -4.2805266 0.69153404 9.948914 10.142652 -5.2399573 2.536361 1.9006934 -2.5625105 -3.7055895 -11.496801 -7.4300437 -5.4223447 6.5538826 2.332798 -6.9270353 -0.54019284 -2.5353844 7.1909204 -0.9156091 0.83726716 0.6511664 11.849517 -2.824215 1.5571119 -6.5843554 2.5770905 -4.0862813 0.33102745 6.127628	Ajmalicine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of ajmalicine. The major species at pH 7.3. It is a conjugate acid of an ajmalicine.
976	0.49571496 2.1101813 0.17663737 -1.202495 -2.8970559 -1.602676 -0.84869665 1.7639539 -2.2472353 3.200109 1.1806651 -1.4407945 1.6350228 -0.23326522 -0.34548897 -0.8277427 2.6932242 -0.44749668 -2.2682889 1.7933596 -1.4554789 -2.087574 -1.630696 -3.4279642 -1.922217 -0.17612207 1.5324055 2.7278936 -1.6939924 -2.2749064 -1.5094553 -1.335779 -0.2889006 2.2178466 2.005677 1.893316 -0.37716672 3.126443 0.3510303 3.555553 -1.317944 -0.46632648 0.9110838 0.655753 -1.5664835 0.28575873 -0.0638724 -0.19903737 -2.1309202 1.1662297 2.8758705 0.292692 1.2393123 2.3292818 1.4922298 1.3049924 -0.22466297 1.0484364 0.5889316 -0.20617056 0.34751803 -1.6604705 -0.51366526 3.3376281 -1.3634076 1.463165 1.2450002 -0.26033324 1.9822445 -0.32530355 2.3170192 1.8709562 -2.070381 0.23120901 -0.6652898 -1.0466653 -3.041426 0.88366127 1.1619272 2.0872438 -2.0548558 -1.8916239 0.06020046 2.1756017 1.7388799 -1.4200616 -1.583426 0.8604971 1.2561533 -0.32912716 -0.71181476 1.8719697 1.0127591 2.5822542 -0.7963916 -0.30022767 0.95542055 -2.4828544 -1.5521085 -0.49363393 1.9441532 -0.5723254 -2.28929 -1.5593785 -2.0842443 -0.3296072 -1.1761395 -0.5882026 0.5752482 1.7564818 0.30739093 -1.0760783 -3.2563543 -0.40474105 -1.2105672 -0.3901324 -0.37906426 1.2178428 1.3155154 2.0822482 0.248715 0.0002858471 -0.56823087 -1.3367312 0.34691313 -1.5681925 1.8504689 1.6680572 -1.1331271 0.228161 1.3973264 -1.3212798 -3.425696 1.3249418 2.037002 -0.13963103 0.05101122 -0.21355082 4.8816204 0.7863714 -0.73774284 -0.12830962 -0.33221292 2.4267108 3.2981 -3.789125 -1.3852113 2.2731636 -1.3249514 1.2807603 -0.7474352 -0.39751107 -2.8483417 0.7159653 1.978939 0.3341673 1.9268645 2.7651253 3.5744839 -0.7129591 -3.5673094 1.8246589 -0.00147333 -1.7180059 -0.14163637 -1.1477242 2.8057392 2.308799 -1.6771207 0.7694403 -0.6276528 1.0415758 0.63424873 -0.81204987 0.29813066 -0.09547234 4.1003084 1.951507 -0.6822566 -1.319925 2.1958623 -1.0077513 -1.9787474 0.69195914 2.4268215 -0.1051538 -4.0719094 -0.32007474 0.575912 0.29125172 3.3181572 2.4155147 1.4562544 -0.9296862 -0.96667546 1.9097835 3.2781878 0.8983441 1.6691831 -0.09898687 -3.1651568 -0.7560618 1.2862 1.779925 -1.5968976 -1.9205208 1.7240179 -0.8876626 1.5662379 1.5516925 0.6672236 1.5800954 1.1091243 -1.4606614 3.1775422 -1.1354096 -1.8516603 -2.7119064 3.047161 -0.07792671 -0.14250499 3.9882436 -1.9532574 2.5168846 -4.7586985 1.6890382 -0.9425118 1.533715 -1.8268493 0.7502887 0.6921312 0.52670616 -0.24410188 -2.11403 1.1615751 0.16814454 1.8518937 -1.1654731 -2.1053276 -1.6520365 0.6350328 0.51422113 0.82418215 -1.1000046 -0.057624996 -1.9490966 -0.5709468 -0.42758614 -1.8636882 0.6044681 2.4453402 1.4140371 -0.7137673 0.29895025 0.6495849 -0.6750418 2.658812 -1.8361492 -0.29847813 -1.5819621 0.27157044 -2.6045136 -1.2884822 -2.9025674 -1.7952873 0.6045285 2.5817862 -0.10702869 1.5439703 -1.0105245 -2.361954 0.89402056 1.3607632 2.2591999 0.5922528 -0.51335263 -0.4746525 1.071156 -0.25019652 -1.6276615 -3.551002 0.5225215 -0.5240284 -0.50585616 0.30124336 -1.0926719 -0.11750953 -0.43258235 1.2080702 0.7816236 3.1523213 -0.5052079 1.83652 0.42958197 0.26525477 -0.6432701 1.0515264 -0.06209378 1.7675275 2.133213	2-oxopent-4-enoic acid is a 2-oxo monocarboxylic acid. It derives from a pent-4-enoic acid. It is a conjugate acid of a 2-oxopent-4-enoate. It is a tautomer of a 2-hydroxypenta-2,4-dienoic acid.
49852451	-6.2892876 11.729685 4.578625 0.6360234 2.4131956 -40.223404 4.0772276 0.8666552 21.909472 8.600158 3.1887407 -10.943967 -16.509092 11.128842 12.024654 -7.647998 6.6639156 -15.6313305 -45.499428 21.845236 -14.066027 -28.172771 -19.371422 -10.449408 -15.575857 2.1452732 4.137411 12.717795 -1.5787606 -11.296561 1.5536178 -3.0236125 4.869123 18.818415 27.732996 3.5176024 -10.048379 20.846066 3.599769 -1.659872 -18.656826 9.603728 -1.0211496 4.4774303 -8.868984 -0.46843418 1.735291 8.833962 -4.002992 39.137794 13.342267 -2.5796912 20.55002 6.798005 26.008274 2.9612045 -10.309574 18.342098 -7.418033 -5.930977 10.964167 -12.670669 1.4154055 9.599911 -15.742993 1.6624013 9.74841 6.404621 1.4452045 -11.792784 4.4985294 5.294322 -17.575401 7.641204 -0.9316429 -12.889579 -33.761375 23.305473 1.99487 8.895083 -14.949705 -14.989355 -10.292441 7.1531124 8.808646 -5.8012133 10.9217205 6.7041273 16.30913 -5.6643834 -2.925102 -0.87580687 -2.7564163 9.477991 -3.509233 -7.036299 21.991825 0.36504424 -0.27775556 -4.488612 11.928305 0.06951905 -27.144266 0.8019447 14.956924 6.3804398 -4.1256833 -1.7118065 4.4152064 10.026938 -19.836996 10.163035 6.481715 -4.454606 24.962666 -14.026423 -5.890007 11.500242 16.191916 18.459467 18.775686 5.1229253 -21.869066 -11.641591 15.000411 -34.258633 32.80805 12.870512 -20.814957 16.197279 1.8319328 6.165672 -21.494963 31.231642 36.278126 6.965908 13.146782 -7.2993803 27.51146 24.51227 -14.7869625 -0.8525923 4.7408934 6.1507416 43.100513 -13.587127 -15.5166855 30.285725 -20.195896 2.0756683 17.682627 3.4102993 -12.641376 4.2220416 0.67593515 11.6025505 31.929996 15.822262 35.48178 -6.472622 -32.417885 1.5637257 -19.30796 1.8164455 10.295837 -6.138143 49.215446 13.777544 -22.155441 -1.5225898 18.567787 21.225359 16.773355 -3.73322 -5.9329414 2.8278193 28.354952 25.828611 -5.588361 -3.9439752 -18.382788 9.610531 -18.884066 1.2517776 4.4041185 -1.9649048 4.8021483 -13.409072 6.701695 -1.5430462 14.48226 12.061254 8.374188 13.380838 2.1718676 9.315463 6.721985 3.0733216 2.3105984 2.9073064 -3.9133317 -8.823405 13.1657 25.295467 10.746101 1.13182 -3.5966437 0.88011813 -0.45431268 16.426958 0.9842725 -5.4984303 -14.196907 -5.6671033 -6.8723116 15.861146 -3.7476707 -3.0632539 6.8053327 -10.668133 -6.7310605 -0.098638445 -6.3964233 17.283348 -6.9424467 -18.830013 -17.546436 9.0431795 9.052125 10.434894 0.24383382 8.857403 4.5192266 3.1350176 -4.018721 2.941643 21.612219 -1.1966689 -28.315145 -12.334973 -4.9676065 -3.0235403 -0.9798841 -3.6424055 12.40104 4.125535 7.3394456 -16.203993 -6.6318 -4.770566 5.1074395 8.44523 -8.571175 10.199598 6.801654 14.884359 0.28827453 -26.490147 -10.976182 5.377654 -9.931426 -11.791482 6.0557404 -2.084029 3.5022426 -10.469362 12.152248 11.569032 15.8272 -1.112096 1.7787461 -0.93285733 3.0311275 6.051624 29.610287 23.546297 -3.046181 -13.649647 16.58113 9.336717 -2.6492796 -6.187487 2.9871342 5.0328894 21.63837 -19.168728 -5.6941824 -7.6968603 24.590824 6.893015 14.611944 -15.285866 33.55519 -4.560489 6.9852076 -26.640547 -6.7044473 -6.644586 18.110708 8.589448	6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine is a dimeric branched amino tetrasaccharide consisting of 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosamine, having a further 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is an oligosaccharide sulfate and an amino tetrasaccharide. It is a conjugate acid of a 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine(2-).
52921624	4.994682 6.3831997 -4.1655374 -2.2006133 -4.739629 -6.7671323 -6.245503 -1.2573327 0.8220969 8.22196 8.032559 -8.1971655 -0.34300858 11.950037 2.2757976 0.9588707 8.993073 -1.9677236 -9.851209 7.525769 -7.987352 -7.990079 -8.730965 -1.7215061 -8.869339 2.014774 -0.8238538 17.135628 -1.457205 -6.785672 0.005776167 2.1358826 -0.9536356 6.202665 9.675219 2.07299 -1.5647627 4.5595207 -5.073498 1.6205177 -6.0129266 2.5893595 10.149784 -2.1097627 -1.7811247 -3.6869786 4.6646233 -4.0400205 -2.9612727 4.9774 5.8729773 -3.5113597 4.8425694 -0.26717108 2.3686936 6.0194287 1.2548587 4.7949886 -1.9822326 -0.24770433 4.7018504 -7.7817564 -3.1374986 9.525168 -3.9025993 -0.516176 3.147262 4.6541567 3.0698502 -2.7467933 -3.6240737 2.8595898 -4.7394247 -1.0878136 4.6739063 -6.2023344 -2.8933086 10.576004 4.8625455 5.730744 -2.719286 -3.04297 -1.2058432 7.5740647 2.000121 -8.062279 4.1172266 -2.7774978 15.314304 -6.1592298 3.3537033 -2.9638777 -2.9511366 3.04108 -3.2321668 7.4914355 -1.361532 -0.30825603 -3.7948196 -1.5584755 0.104463324 -10.639037 -9.639699 -1.2201945 4.173788 2.872151 -7.860091 -8.959883 -6.951734 8.742623 -9.347687 1.0283065 2.9932148 -0.25460714 6.000047 -4.4416 -0.79016685 -0.7661336 4.2398596 7.7549186 3.1881435 2.9522374 -4.943512 -3.3564906 7.4606366 -10.813386 10.796023 5.9940767 -4.0688725 8.833039 5.758529 1.9409047 -9.636762 1.2757521 8.163903 3.5516977 5.9203634 4.8782263 9.691449 7.1114435 -6.548612 1.9068122 -0.4927009 5.274577 0.3123758 -6.5194435 -6.259392 5.0499873 -3.5034912 0.26907596 -3.5579085 -3.5990093 -7.233297 1.7680699 4.825649 -2.1022334 6.5027504 4.4040003 5.91913 -3.3940477 -6.2020473 2.8891716 -8.2356825 -5.0901384 -11.241995 -4.1864185 8.9020815 0.9846041 -4.30279 -1.8113123 -0.62531555 3.0247304 2.3650022 1.8962796 -2.6983469 -4.0046377 0.7612552 7.973843 -3.1399689 2.326256 -1.3893843 6.705957 -8.635493 -1.3079003 6.7513127 1.5028743 -2.6212695 2.1075826 2.020677 3.4298887 8.923359 7.352829 7.0622373 -7.559592 1.2604427 0.7764135 7.7925587 0.6513237 1.375593 1.6202916 1.8134155 -0.5394135 6.088375 7.0471463 5.3913817 7.5523396 3.39903 -0.5907205 1.7055693 6.1882386 -0.84789586 -1.315728 -3.9188683 -5.465223 3.6795464 1.8295428 0.005903393 -4.770177 -0.72823405 2.0518258 5.2358522 -6.066856 -5.1164484 1.2212753 -0.23765187 -5.962965 -1.5238637 1.1654823 -1.1257472 4.110164 0.21586907 -0.39885592 4.80795 -2.8226845 2.8738682 3.4492261 4.324247 0.69692475 -0.9368913 -8.083318 -6.087513 -1.8227249 -4.5331154 3.3377275 -5.635117 -2.7739024 0.7726523 5.1697 -2.4791043 -5.315846 3.7940347 0.84730643 -1.8864129 2.027148 -1.7960385 6.263948 5.8591866 -2.6003814 2.4054375 1.8457924 -5.855009 1.4082198 -4.836051 1.1849167 -5.8149014 -4.1233444 1.2218724 -3.26953 4.0862904 -1.1625925 -2.1558306 -1.2219597 -3.4287245 8.035244 9.701446 -1.492916 -2.0669456 -2.8612697 -2.7753758 -8.124073 -10.166969 -4.339173 0.7730566 2.0464668 1.3502939 -7.383961 -10.270142 -1.5095863 9.061972 3.318187 2.5328777 -1.4160634 11.762228 -1.1534059 -2.7100039 -10.016514 1.2537459 -2.6484993 1.5427353 5.370557	(20S)-20-(carboxymethyl)oxypregn-4-en-3-one is a steroid acid comprising (20S)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function. It is a steroid acid, a 3-oxo-Delta(4) steroid and a monocarboxylic acid.
54691710	0.14173856 3.5804427 -2.9074419 -2.3254018 -0.6327993 -3.877177 -2.9283166 3.0026243 0.49140286 1.2129165 2.357309 -4.9811373 -0.08115496 3.5523021 1.4828894 -1.1784036 2.420985 -0.9182979 -6.344802 1.7767062 -1.5626012 -3.561247 -0.45615917 -3.1221442 0.3768616 -0.5186158 -0.21646965 3.21504 -1.3781055 -3.8161478 -0.19614166 -0.46535233 2.4941382 3.3795972 1.170552 4.3343554 -0.30943036 1.9477051 0.3495156 1.1663551 -1.2757189 1.7340693 0.69217557 -3.603788 -1.0759351 1.1240106 3.1735325 -1.0071641 -0.45511755 2.1219888 2.9252763 -0.8978596 0.94128746 3.072362 -0.41763645 -0.7630853 -1.6184849 -3.5859318 -1.6670643 -1.0856752 -0.15933584 -0.63202715 -0.3987223 -0.7433808 -2.8007123 1.9128518 1.1909877 2.9226177 -1.4675187 2.0358374 2.4083025 0.6800715 -2.4831219 -1.6880882 -1.7253952 -1.3399316 -3.0848281 2.1587198 5.5735583 4.3413134 0.21725233 -3.3580012 -0.11831765 0.9317641 -0.2102459 -0.9694029 -0.96909976 0.7128732 2.6565259 -1.5550834 -1.4669566 -1.5790726 -0.1397089 0.5241933 -0.152965 1.7430364 1.9452413 -1.0171951 -3.2758262 0.09898252 -0.37258428 -3.9368472 -4.003667 -1.0938876 1.9834418 -0.5211624 0.09746073 -1.8104608 1.4513476 -0.22484833 -1.9468738 -0.40491888 -1.5891963 -1.4101204 4.4720936 -1.2685704 2.3651953 0.6664909 1.3907344 3.810888 2.1267796 -1.1708931 -3.3116975 -1.6245382 2.709598 -2.3987498 3.7604918 2.4681482 -1.0255259 0.92494154 3.0090368 1.3734813 -4.944158 1.8396274 4.3595567 2.0937588 0.039627455 -1.869587 3.9247355 4.291526 -0.39638504 -1.7403779 -2.6202843 1.5763106 5.466053 -4.368649 -1.8480575 2.948539 -3.0090096 0.55752426 3.478832 -1.8367503 -7.260706 0.2332743 -0.6478078 0.13813591 4.181793 0.73372394 -0.20201124 -3.1930065 -1.1114485 -0.9965858 -2.3064933 -1.1242999 3.5108643 -3.6837127 5.3505335 3.0514143 -2.2353659 -1.4390495 0.042539455 -0.25300705 4.580364 -1.5659964 1.2307113 -0.6818774 3.6442313 1.9697909 -0.23231718 0.07765598 3.0105407 -1.8867933 -3.165275 -2.0217083 1.22449 -0.089573085 -3.3801696 1.3495921 0.52835214 0.40775827 3.1844177 0.19608602 0.22724067 0.16852927 -4.405634 -1.0505008 0.5997774 -1.781795 -0.5297403 -1.4927918 -1.5586445 -3.957602 0.27942646 2.3162212 -0.29056725 0.5225569 1.6761659 -2.2841966 4.2944717 2.175528 -1.9264386 4.661281 0.5359413 1.7158716 3.090323 -0.46175918 -0.60308766 2.4344928 1.010848 -1.9140022 0.35450226 -3.297553 -4.8647313 0.84666705 -4.3295503 -0.35060894 3.306258 -1.9098698 0.6417139 -2.9923494 1.8224131 5.7921715 -0.61397994 -0.85234594 -1.336817 -0.010014862 -0.6128223 -0.4883372 1.3032546 -0.38026905 0.8087794 -2.921843 -2.201153 1.3176981 -0.4255898 -3.1155508 2.326961 1.4188755 -1.2952659 1.455531 1.3159949 2.2150555 1.6111498 0.123653054 -1.9158963 0.013266027 1.8988506 -2.9410002 1.850674 -3.8358884 0.21819982 -2.167483 -1.7336993 2.054752 -2.9870412 0.09159993 0.54273224 1.0711027 -0.40617773 1.6865007 1.9430146 0.93493026 1.7466512 4.728016 4.473529 -2.2641923 2.6531827 1.6921946 -0.16516489 -0.24277413 -3.3603592 -2.9190152 -1.1588038 2.501569 1.6536183 -3.3986876 1.8451091 0.35361642 1.7891847 -0.41734838 2.2948942 -0.5201278 3.2536807 -2.6962552 0.42544627 -3.766094 1.2684023 1.2632064 0.5257753 1.9620912	3-hydroxy-4-methylanthranilate is the conjugate base of 3-hydroxy-4-methylanthranilic acid. It is a hydroxybenzoate and an aminobenzoate. It derives from an anthranilate. It is a conjugate base of a 3-hydroxy-4-methylanthranilic acid.
72193638	-3.3217921 6.2467585 -3.348087 -4.780957 1.4879218 -18.03382 -5.5606785 2.309311 1.5313895 3.4224854 12.236274 -13.87066 0.4711083 20.70638 15.375603 5.057933 12.889233 -0.868634 -24.434456 10.433462 -6.193556 -16.074509 0.72568905 -10.771741 2.3493352 2.4560614 2.4612815 17.76656 -2.2365046 -1.2007709 1.7510225 -4.352822 9.741437 10.594349 4.616332 3.1614008 1.4519858 4.426537 -0.55482656 -7.356682 -7.63067 2.6910188 -0.50503564 -12.239678 5.735219 -6.353756 14.022289 -7.2509747 5.2885966 19.806744 10.747802 -1.6312361 8.342091 5.1923347 0.2132073 8.004812 -17.204273 -2.1341026 -4.8114676 -3.717143 -4.930404 -7.0807514 -4.1273932 5.614612 -0.63339406 -7.8351636 5.089265 6.6247115 -3.9979143 6.1577077 7.770749 -1.9040664 -0.77721906 2.2198834 -2.0936618 -11.797611 -15.710999 22.10263 16.537376 10.039005 2.8014593 -9.046526 -1.8214008 -1.5344554 3.3593676 -4.9068785 -0.69365424 -7.49846 20.477066 -7.528368 0.030038867 -11.844371 -2.6761444 0.41215128 2.5046446 4.2900815 4.5596576 3.5432262 -9.648821 -2.1128972 6.1763387 -17.142433 -18.54054 -2.706578 14.932966 4.140089 -4.5520496 -5.2503047 4.8553023 -5.874538 -10.259562 -1.7128234 -0.5283333 -0.48098934 17.657177 -11.876538 0.15455513 -4.7860827 6.5016255 14.388328 9.703474 1.7648574 -12.237511 -5.986166 16.420353 -16.128675 11.0122175 10.872927 -13.431567 6.3889413 1.5248168 3.3035011 -17.501762 -0.82930124 24.21768 13.32202 -1.6104409 -7.0152965 10.152667 16.103813 -7.5309873 -3.8615985 -1.2395167 9.366379 20.122602 -13.484694 -4.442301 2.7857873 -15.887501 3.3769794 16.086832 -3.693944 -29.084064 6.4840117 -6.9089065 6.6741276 17.747583 2.8182259 -1.6721381 -15.81997 -9.799273 1.7019486 -1.2966921 -6.756366 12.923179 -5.7005773 26.78926 9.131543 -6.090229 -13.1027 -3.0372007 6.4304547 14.600697 -5.2646594 2.06615 -1.0167624 6.833051 5.159492 -6.4664936 11.562502 3.4572725 -4.143952 -21.822456 -7.7358685 7.7820706 -6.675513 -6.154154 0.6036554 0.18353908 5.0929213 7.1579533 0.6671387 2.7396874 3.573223 -14.752179 2.2418716 9.726646 -6.117146 -2.4525042 -1.8843583 7.6648693 -15.816784 7.372484 8.719236 0.021637116 -4.316876 -3.9252703 -4.493532 8.392716 5.541144 -1.0658076 10.030336 -2.5853567 -6.7864127 4.4212575 3.2181811 -0.5333995 6.615543 -0.7521045 -9.231534 6.4027042 -16.062538 -8.153774 0.99054974 -10.889919 -8.492564 6.817615 -4.666321 1.9870771 -8.041304 12.716612 13.372689 6.9422545 -0.13280171 -8.871712 -0.11325148 -4.1080937 3.0931163 -2.4588487 -10.328752 -0.15085804 -12.6012335 -11.39671 1.1333914 7.215008 -1.9952332 1.3017625 -2.0645063 -1.7389556 1.2541052 4.1376014 16.075893 1.6749182 7.370026 -4.142037 0.46889496 4.661402 -16.338236 -1.0333111 -5.4400873 -2.7808082 -10.83343 -7.610412 4.7353587 -15.6699505 0.60447884 2.33281 2.648582 3.5704281 10.125392 6.589005 -6.0665493 -1.4082458 19.165493 16.662014 -2.0263913 8.828063 9.0504 5.903365 0.23995176 -18.982336 -11.009142 -8.711621 10.445403 14.352933 -14.812079 1.5286013 -2.856428 16.886625 4.7411795 -0.86624 -1.6772544 16.670824 -1.1479205 3.3020558 -13.845941 8.779277 -10.732093 7.0596685 7.13196	(+)-catechin-(4alpha->6)-(+)-gallocatechin is a proanthocyanidin consisting of (+)-catechin and (+)-gallocatechin units joined by a (4alpha->6)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (+)-catechin and a (+)-gallocatechin.
442304	-4.5598993 1.918752 -1.0830112 -0.8853043 -0.47021523 -7.1037445 -7.150174 -1.6711323 -1.2812604 1.8553019 8.718017 -10.219763 0.6927767 15.9900465 6.6572676 0.8241782 5.647293 1.6323895 -9.845913 7.605159 -3.3049033 -0.8801176 -0.09997603 -7.456533 -0.752784 0.5440937 -2.5365782 12.77705 -2.661195 -1.4031261 3.4624078 -2.7527318 4.645341 5.036345 0.9892802 2.8018646 1.0558283 1.7916889 -0.40264803 -2.2071726 -1.8074958 2.7771652 -0.25230265 -7.231891 3.3547795 -8.468573 7.749437 -6.694081 4.1938987 4.912815 5.251003 -4.214337 3.4253109 3.1159048 -1.4616297 2.0961976 -4.693089 -2.1323152 -4.5593204 -2.3948705 -4.748917 -1.7907975 -5.400093 6.3438873 1.7315459 -5.197263 0.18931724 0.44620755 0.78606445 3.609579 0.93362796 0.4911448 -0.69021773 1.0879738 -0.67848146 -3.2999563 -7.7875414 12.056616 8.546572 8.113924 0.2594185 -4.727663 -1.2449963 1.7894523 2.340306 -2.8287258 -1.5970104 -5.8737683 13.747006 -5.069283 -2.416706 -4.9735603 0.7652981 -0.7896663 2.3450253 4.180891 0.51389855 1.6837089 -2.18782 -0.45577586 0.179887 -8.805388 -7.838416 -2.4678574 4.042473 4.054836 0.64188147 -9.249012 1.3932463 4.641624 -3.4324803 -3.179407 -5.3628926 -2.3467314 9.904354 -4.20629 2.5365443 0.80873775 2.9968166 4.3003173 3.8365486 0.781265 -3.7189293 1.3806157 9.531735 -11.144638 8.182885 6.0669537 -4.3860106 4.184129 3.2017202 0.6694593 -10.70688 2.5722885 9.867786 6.097791 0.16202375 -0.40941584 4.3045444 7.362238 -6.3949037 -0.9847444 -1.7377418 2.780822 8.342537 -7.0332284 -3.298092 1.1484137 -5.8494883 4.26703 6.4198065 -3.5652168 -14.017087 2.7617853 -3.057508 3.7223842 6.35325 0.7577027 3.5955644 -7.3262153 -6.4619923 0.10163938 -5.8289347 -2.7290773 6.9689965 -4.724585 9.638537 6.6649075 -3.2459402 -3.9248307 1.4456707 2.5562003 5.9209127 -1.5283884 2.6221168 -3.2618587 2.413361 5.6510963 -7.269401 1.6114697 5.6319304 -0.18422562 -5.909953 -4.1012797 6.809086 -4.938684 -5.39868 4.4471607 -0.796636 3.5589905 3.59166 -3.418404 3.006272 -1.4626282 -4.6079726 0.9533109 1.950984 -3.5045896 1.4361109 0.8126209 5.663443 -5.0598726 3.9985776 2.1146708 1.5794412 1.2582059 -1.5788572 -1.3350034 2.3169327 3.932831 -2.1678262 3.9579697 0.7597893 -1.1152912 4.6469965 1.6778518 -0.44815493 3.7068667 -1.4957101 -1.6221142 7.540044 -10.051955 -5.860046 -1.2381809 -7.015649 -3.2676804 6.2947145 -2.8643088 -0.8870852 -4.3596196 3.6155078 8.439383 0.942618 -3.481089 -1.0912699 1.8648866 -1.629617 1.3480029 -1.0531244 -0.87485135 -0.32868138 -5.9092937 -3.639747 0.073970035 -0.34517935 -1.9770967 3.4705875 0.12608883 -2.9688892 0.7889501 1.0558287 6.9754443 6.6662774 -0.08138008 -4.790129 -0.2034939 1.7873611 -6.5416303 1.2955831 -5.3350186 -3.0517597 -4.9310904 -6.401651 2.9726832 -8.271987 -1.0433669 -3.2179847 1.6360254 0.98181105 5.5647073 1.9641759 -6.4729624 -0.026907958 10.373304 10.596737 -5.9085903 3.4907649 5.270577 -0.24323341 -2.7079377 -12.672504 -6.2867537 -10.414317 6.6467147 7.3955936 -5.3669033 4.5371304 -0.3490982 6.7909493 -0.6548064 0.30706817 0.22151527 10.519187 -3.5252533 2.2031968 -5.0041447 -0.25817215 -2.5398138 1.7299086 7.1318254	(R)-laudanine is the (R)-enantiomer of laudanine It derives from a (R)-norlaudanosoline. It is a conjugate base of a (R)-laudanine(1+). It is an enantiomer of a (S)-laudanine.
46878385	1.4402597 6.485802 3.7809477 -6.538517 -1.4898546 -9.564109 -1.1172979 2.9178765 -0.3688785 1.3335706 7.805492 -4.8672066 -0.8878838 -1.1039996 -1.3478785 -3.0024185 -2.130633 0.25687817 -7.377714 3.7314513 -8.113309 -4.6007624 -3.860262 -4.716917 -4.806831 0.8371026 1.8170483 4.4529157 -2.7034385 -5.013225 0.8366933 -4.5530415 -2.594932 4.675 6.7288246 3.8814816 -0.14437866 4.7553797 -0.26680034 3.1715982 -3.5572348 -2.0330143 -3.0166473 -4.1172304 -6.455895 0.44052225 2.6169066 1.4767348 -2.2054343 4.0556073 8.884259 0.34320498 2.8267658 2.2544324 5.8511615 -2.685985 3.018015 0.09801365 -4.1133146 -2.6026397 0.25770766 -4.544524 4.598419 5.827782 -2.469688 3.1624596 4.6916566 0.97705173 3.1591365 -0.11284997 -1.0691429 5.5317693 -6.5740795 0.08561489 -3.844477 0.119653866 -6.926638 1.8074362 0.9848248 5.8990016 -4.728526 -3.3180184 -2.3995287 2.2980082 2.2121403 -3.1110387 4.3151665 5.300978 6.5761194 0.39334404 -1.525595 -0.2373667 -0.4069389 1.286019 -3.2486682 3.2045517 4.3898377 0.498932 -0.11622356 0.89072627 4.5072246 2.1169293 -3.40783 -2.7347572 -3.271809 -3.9507096 -1.845988 -1.7973628 0.2723856 5.1125097 -4.7762623 -5.25913 -4.297874 1.4785938 5.0011625 0.6803638 -1.4722843 1.0073631 3.5567107 2.205566 6.0491586 -0.07902923 -7.514512 -0.55716294 3.1122665 -7.799547 10.005112 9.116138 0.553517 3.2449622 6.4255342 0.92390376 -6.776865 5.751656 5.7286253 -0.2851752 1.7054739 -0.1649493 10.135052 1.1087534 -1.7564597 -2.3438365 0.01870662 4.262477 8.514737 -8.995841 0.5666713 7.7381806 -4.451782 0.48842096 2.5757468 1.8237208 -7.2946463 0.09231423 0.9408829 0.8748386 4.945564 5.886261 6.878005 -2.630216 -5.903001 1.1868144 -3.5949156 -5.093742 1.6277891 -5.275336 8.815848 2.297502 -7.3017116 2.667413 1.7291964 6.6206765 1.5196347 -0.5928085 -1.9501643 -3.6796386 9.862149 6.8123655 -2.7037024 -8.674078 1.7647462 0.84952676 -3.6146245 1.7709715 1.9911108 0.3339744 -0.7271446 1.9173709 3.827837 4.1509457 4.3259554 9.202612 1.2945559 -2.513457 -3.0487235 -0.7609957 3.7162538 1.5490391 -0.77585626 0.2754925 -5.6406126 -1.431682 4.0631666 6.539004 1.2810111 0.5159552 2.8359208 2.196978 3.9267235 5.093604 -0.09000814 -2.8471127 -1.6725837 -0.87811077 -2.6088085 2.928654 -2.7025545 1.6959312 7.302477 1.0480249 -1.2423884 1.3976002 -2.7769375 3.4777868 -7.363658 -1.7252028 -2.6238964 2.2121835 -4.795119 3.5996096 1.4513754 5.289671 -4.9053807 -2.7338374 4.1743608 -0.55975664 6.1549363 -1.4137381 -2.2543252 0.38648286 2.928376 1.8452886 0.96061623 -3.6639757 5.2275844 -1.3327699 -3.0252821 0.4640249 -2.345176 2.0689924 4.677635 1.5512285 0.79568666 0.6516889 0.090663575 0.15350187 2.576856 -5.224283 1.8448331 1.6916615 1.6151451 -2.1936762 1.4497905 -0.95605725 4.2936616 0.2326701 1.0713706 1.7783507 5.2558007 -3.550572 -0.4100824 0.63183963 2.6250777 -0.2850606 8.234854 2.9727836 1.1749194 -4.3490553 -0.6673977 0.06398322 -0.2724973 -0.97777706 -4.1147456 1.8430104 6.498136 -0.8389236 0.03620039 -1.6046823 2.5600438 -1.2625383 8.040197 0.19654505 5.0792184 -6.068201 -0.0919562 -7.0200205 -3.854746 1.2131076 3.729793 3.6815844	D-alanyl-L-alanyl poly(glycerol phosphate)(1-) is the conjugate base of D-alanyl-L-alanyl poly(glycerol phosphate); major species at pH 7.3. It is a conjugate base of a D-alanyl-L-alanyl poly(glycerol phosphate).
3082839	4.073341 22.335424 2.271654 -6.060358 7.7789116 -26.688631 -6.098705 14.958998 5.034685 12.089379 15.79769 -14.143681 -0.9640007 11.423695 7.25213 -6.677147 8.641372 -0.9834924 -35.240208 16.522015 -20.607616 -17.218138 -18.076254 -16.707445 -14.629256 5.079843 2.7957006 18.413187 -6.627029 -14.68657 -1.3565514 0.06591068 6.6330714 16.384464 16.953693 9.278525 6.4452453 16.390572 1.1804848 1.8196477 -13.639003 3.3571646 -3.875231 -9.354946 -17.789255 -1.6121309 11.086556 -2.6928735 -3.1261046 9.948063 21.12435 -0.6675865 12.793955 10.7345295 17.162062 -3.764715 0.10534013 -3.2910376 -10.511244 -11.830091 4.1797066 -9.260495 11.036038 14.703711 -6.986588 0.28864175 5.2299113 2.5447438 3.5924587 5.920403 0.9705589 9.77612 -19.301704 8.82943 -1.021596 2.1301036 -18.48069 9.481105 7.97725 8.979191 -5.809829 -10.822964 -0.3995649 6.6942883 0.5402704 -3.4076705 11.824727 6.054379 16.593096 -9.588149 -5.2578373 -5.9495387 6.437423 5.702498 -5.3205385 0.12154524 13.378251 -2.788394 1.311415 1.5428857 8.246981 7.1825104 -13.125786 -2.801785 2.3859663 -3.0183759 1.1071966 -1.8676771 6.834635 21.335073 -17.29949 -7.70683 -11.581556 -3.7929256 15.72267 -4.6334133 -0.08383849 2.39293 11.268039 13.186136 14.632011 -3.6620326 -25.97453 -1.4383472 12.842934 -19.953352 28.368685 14.71387 -3.6069405 19.683075 12.847319 2.500891 -20.332785 20.366749 27.605179 2.5558286 5.612128 -1.7165201 24.737665 17.851294 -0.56883 -5.77686 4.966684 16.101383 28.863642 -22.957413 -7.1608 25.537188 -25.040133 4.5733876 19.606325 -1.9456395 -25.296638 4.091999 -7.025639 5.26695 20.957699 18.084137 20.582478 -14.515212 -11.923892 -0.5705421 -23.307419 -9.222009 8.978136 -12.973472 34.381348 11.744466 -16.64482 -4.8337245 5.465308 8.611283 15.398837 -7.319877 3.751938 -8.123927 23.516409 7.0393963 -2.6025314 -1.7546384 4.8655415 -2.8168538 -7.9685345 -2.6372669 16.12245 1.8692122 -4.7024136 -3.685518 0.63698083 -3.5977285 19.233969 7.9994855 3.6281636 -5.7909265 -7.4512277 6.422253 4.1055827 -5.599462 -4.249131 -3.5737407 -6.42079 -15.039476 12.474014 16.254028 3.1072028 5.298821 2.6627018 -4.3967457 14.382958 14.122106 3.6293604 8.28877 0.88005143 5.602118 3.5835888 13.225745 -6.588676 9.742578 10.597187 -2.0751274 -1.1593916 -13.843669 -10.372149 6.3034835 -15.747944 -9.811852 -2.567172 -0.29908246 3.9208124 -4.491528 0.9073628 16.138224 -5.313906 -5.080783 -2.4303381 2.3690841 15.1058655 -3.1249306 -2.807833 -4.4426622 6.2356367 -1.6013069 -2.928384 -3.3672364 9.433672 -4.395792 3.761327 -8.048565 -5.5608296 -1.3363571 14.001717 10.630177 7.117604 -0.91841173 -5.523924 8.237383 4.7993183 -20.051134 -3.6609716 -4.503827 -4.813762 -8.375861 -6.4798164 0.07740861 2.2599838 -5.4184327 7.483463 4.279751 7.7018113 -4.1804824 1.7109135 5.3804216 12.760246 0.25915903 26.167345 1.2838578 -1.6874108 -9.760619 -1.9324754 3.3167374 -0.67733973 -9.9097595 -8.803638 3.9619842 10.941334 -11.208175 1.7243565 -6.6499047 9.275486 -7.1359444 13.515556 -3.552159 15.895894 -7.446064 3.3731961 -16.416449 -2.0038307 9.191042 6.531571 7.7059784	4-chlorobenzoyl-CoA is a chlorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-chlorobenzoic acid It is a member of monochlorobenzenes and a chlorobenzoyl-CoA. It derives from a benzoyl-CoA and a 4-chlorobenzoic acid. It is a conjugate acid of a 4-chlorobenzoyl-CoA(4-).
71728350	-0.96103 6.2779775 -2.606331 -2.520362 0.38542363 -6.747037 -7.640881 3.6917322 -3.7671993 2.2838323 6.468376 -6.005861 1.0378529 8.582662 4.9497504 -3.0640726 3.6720157 2.25758 -9.060645 2.9927113 -3.5492854 -2.7046723 -0.66995525 -4.624712 0.9228362 -1.4449624 -1.8133705 7.501773 -1.8278836 -5.5253887 -1.3358608 -1.568879 3.5011034 1.2460878 1.4340725 3.7922373 2.9510918 2.3239832 0.61668885 -0.74435884 -1.3501294 1.8241161 2.374101 -6.0480013 0.31528673 -3.527328 7.334079 -4.0497556 -0.6519978 1.5851954 6.7108345 0.26143533 3.4269152 3.784759 -2.9503646 -0.60413706 -5.7059903 -5.915117 -3.5065851 0.5413331 -1.1263722 0.68160164 -2.7241724 1.4724114 -0.8957836 2.8592794 -0.22970913 1.2204862 -1.3647468 2.5641205 0.83841157 0.5277376 -0.77152884 0.5483327 -1.589374 -2.7009072 -5.899472 8.969228 7.1721416 7.999345 2.9959288 -3.5071583 2.7116203 0.47115213 -2.1979387 -0.67601925 0.97632575 -4.4454737 7.450482 -2.9255278 -1.2699194 -7.268521 0.06362724 0.04739404 0.03137738 0.7259352 0.007706657 0.7139898 -5.8752007 -0.14438875 -3.3509517 -5.785944 -5.843161 -2.4037356 4.6733956 1.869171 1.8051424 -5.0225964 3.5305653 -1.1497556 -2.3709738 -3.3254173 -4.947859 -3.173287 6.66498 -3.0404649 2.2356894 -0.28492197 2.101681 7.004151 2.8172798 -1.3886957 -4.66981 -1.226683 9.396345 -7.858904 4.528714 4.5737333 -0.525754 1.9704983 4.430211 -0.08803932 -6.8373036 1.1997784 7.611334 4.096649 -2.7525222 -7.183263 -1.0276093 6.936764 -1.7492872 -0.26507056 -0.09736852 4.9566984 9.497414 -4.5996227 -1.0176809 1.3479644 -6.8669586 -0.45774287 9.39121 -5.4116077 -14.059681 3.0496955 -1.373232 -1.1489427 2.360374 -0.4346184 -0.23094802 -8.377215 0.302665 0.89995205 -2.4930582 -3.294834 7.157693 -0.7061984 9.535443 4.662957 -2.5795596 -4.6817956 -1.2625935 -0.34419453 5.9793096 -2.0934594 1.9073092 -2.7948573 4.00875 -1.8524325 -4.1348066 2.6473625 5.952384 -1.5598094 -6.942395 -4.4228077 1.7225808 -0.6471405 -8.448705 3.1459973 -1.8318162 -1.691719 6.4614697 -2.5660188 -0.21082725 -0.94370604 -5.406355 -2.5212524 5.6740365 -1.4393617 -1.390027 -0.26411223 0.9552318 -10.203168 1.2595346 3.6174502 1.7521138 1.0866954 -0.14992934 -4.8188744 6.7156005 0.96830994 -0.8525139 8.149925 2.9031956 0.21911779 4.712747 1.3086064 -0.46270183 2.967102 -1.1458297 -3.383048 2.6150675 -8.671417 -5.6017394 -4.099205 -6.123282 0.38266963 7.7119265 -4.4204826 3.0569072 -3.9398208 3.903326 9.058653 5.845848 -1.9956398 -3.176141 -2.0105364 -3.9673352 0.8741493 0.5722892 -3.0316582 -0.08549826 -7.7226954 -6.073856 0.16519964 -0.4242965 -2.3742123 3.5940144 -0.015748417 -5.185884 1.9158398 2.3825326 6.8026733 4.4201803 -1.6080322 -3.045086 0.13960989 4.4550257 -3.4987946 -0.5982027 -8.435956 -0.63298637 -4.6000104 -5.62223 3.3434107 -7.346976 -0.4980616 -1.6665323 1.3399163 0.5261114 5.261793 2.5104892 -3.0311751 1.6524256 8.954614 8.580104 -2.6860442 4.1825633 7.4316177 0.43764496 -1.3108459 -10.313665 -6.988993 -5.450086 8.879265 3.5753543 -3.5991848 3.0915203 -0.78662694 6.9842234 1.310072 -0.13639559 2.997306 6.11479 -1.7210438 3.5842607 -3.3986237 2.7805905 0.6660617 0.32375652 5.447759	Furano[2'',3'':6,7]aurone is a member of the class of aurones that is aurone with a furan ring fused across positions C-6, and -7. It has a role as a metabolite. It is a member of aurones and a cyclic ketone. It derives from an aurone.
9548601	0.32184982 1.5897107 0.27720782 -1.5679681 -1.5213888 -2.3604655 -0.564307 2.2129517 -1.6253393 2.3439755 1.9966865 -1.4515412 0.5967898 -0.2225872 -0.8306594 -2.4066172 1.2482799 1.0264864 -2.8931437 0.4143829 -1.9881802 -1.9482963 -1.5728434 -2.7319586 -1.1862522 1.7162266 1.3087649 3.191519 -1.0412602 -2.757811 -1.6023501 -2.696007 0.27127707 2.5433586 2.8424125 2.2319648 0.11736914 3.193756 -0.20691584 3.2697098 -0.75136286 -2.2175775 0.500725 -0.36257407 -2.9206247 1.8660381 0.4231207 0.03608483 -1.436957 0.92950565 2.6426487 0.40229025 2.6051726 1.9104898 1.3243164 -0.4764521 -0.10492681 -1.2459903 -0.5522808 -0.41001007 0.36787495 -1.4991255 -0.019082412 2.0864143 -0.3506244 0.76942486 1.0438343 0.015145995 2.3932254 -2.0140178 1.5287178 1.4458843 -1.9608686 0.13908383 -1.7046345 -0.35639974 -1.2472968 0.484635 0.38522863 1.1485662 -1.7536435 -2.3984013 -0.14715967 1.1114783 0.30722794 -0.37578735 -0.462513 1.5416105 0.6731334 -0.79602456 -0.33595568 2.5086908 1.1275337 0.5393455 -1.1390867 -0.16105057 0.6659282 -0.566054 0.45145804 -0.28554764 1.2926738 0.10729474 -1.7866946 -1.4253939 -2.6285322 0.5844536 -0.26030874 -0.9485172 1.441467 1.2485881 -1.9593937 -0.036626637 -3.2512102 -0.29261026 -0.05351671 0.10099784 0.6870739 0.617595 0.966889 2.4222124 3.1750875 0.045683965 -0.56126666 -0.959613 0.42302737 -3.7178133 2.3860583 2.6925347 -0.43932128 1.0289986 2.896026 -1.4210244 -1.6879417 0.6366551 1.4387841 -0.28083807 1.1692058 -0.41839018 4.836801 0.9390286 -0.7883395 0.0915741 0.18161297 2.8531737 2.5645943 -3.5346868 -0.59378064 2.443758 -1.9363971 0.08187981 0.470283 -0.055002093 -3.5608068 -0.583462 0.014393359 0.29187843 2.35751 1.4114555 3.5788424 -0.6256639 -4.4846187 2.310824 -0.56154674 -2.1984746 1.6579599 -1.9246894 0.96953845 2.368307 -2.2226832 1.3566784 0.6128155 1.9168348 0.16213307 0.46192607 -0.29044324 -0.6333778 2.9942381 1.2914134 -1.1807691 -2.9801893 1.7895098 -0.14423989 -1.682341 0.8737846 1.5813537 0.11090855 -1.6913309 0.7061186 0.76336724 1.6763424 2.0818305 3.8670785 0.25809973 -0.17716219 -1.7332133 1.0686574 1.6018639 1.7792374 0.87572473 -0.23023854 -3.0494792 -0.45134866 1.5552598 1.9738492 -0.06792283 -0.81430274 0.75511575 1.0698273 1.2978642 0.9177974 -1.0299698 0.649211 0.98597 -2.609641 1.4725187 -2.2661881 -1.5374141 -1.7199174 1.8995444 -0.35950983 -0.6794593 2.1629534 -2.129686 2.0987074 -3.6897466 0.6035614 -0.3377946 0.51280665 -2.3954341 0.6822734 -0.29910743 0.1812035 -1.5854152 -1.0602905 1.0568081 0.14831138 2.8436441 -1.7611048 -0.7690211 -0.4588478 0.07406918 -0.06433281 -0.102156125 -1.0425991 0.90420514 -0.3155216 -0.18485606 1.1659956 -1.3984315 1.8777915 2.7770553 0.19623037 -0.3716075 1.3699079 0.33151862 -0.9442019 2.943263 -1.8472335 -0.7163758 -1.2172639 1.213929 -2.3374813 -0.15475696 -1.3471617 -0.08187725 1.1422788 0.9461111 -0.8831612 2.469887 -0.9128324 -1.884795 0.013375983 2.0761485 1.9451903 0.54982865 2.020189 0.80557084 -0.43701407 0.013679683 -1.2747881 -2.818682 0.4653362 -1.2644835 -1.2104987 2.596359 0.14302844 0.43553507 -0.8907244 2.2634797 1.5493925 3.3494384 0.52220005 1.5950367 -0.5339024 -0.20046039 -0.9628633 0.43248177 0.30709428 2.3068383 1.0182879	5-oxopentanoate is a 5-oxo monocarboxylic acid anion that is the conjugate base of 5-oxopentanoic acid, arising from deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion, an aldehydic acid anion, an omega-oxo fatty acid anion and a member of oxopentanoates. It derives from a valerate. It is a conjugate base of a 5-oxopentanoic acid.
70678833	4.0528765 9.042097 -2.2231674 -6.602706 -6.5259256 -12.824746 -8.543722 2.8483093 4.6673555 9.070903 9.0314865 -2.8745947 -2.4603975 6.5547347 5.8610973 -3.7987087 14.879182 -2.15415 -18.148825 5.353955 -1.5596826 -16.679192 -8.308514 -1.4559908 -8.043156 -3.5085065 0.9418795 16.829939 -0.6297066 -12.013243 1.6751301 -2.3183331 -2.256866 7.728383 12.39984 0.07095079 1.603972 10.799797 -1.1763223 -1.8573489 -4.8917418 12.477371 10.073155 -10.062726 -1.7440472 -10.679454 2.1562161 -0.2918399 -1.6583893 11.994834 13.132205 -5.679454 10.022754 2.1302586 8.160383 4.857962 -8.656949 0.7515819 -6.2495494 1.5674958 9.08129 -7.562852 -2.0556586 14.974754 -7.399426 2.5991087 8.438662 0.99308825 7.1443095 -0.73536956 -7.408703 4.2770324 -10.813043 4.4499516 0.42024672 -2.5877147 -15.014539 13.513706 4.551614 11.539497 -5.923871 -3.9309742 0.80175126 7.525201 -0.07612246 -6.9504895 3.8003337 -4.2937007 15.638609 -3.7227626 -1.007487 -3.8463326 -2.2498558 5.189212 -2.4755821 2.182292 6.033873 3.828144 -3.9280045 -8.181722 -0.48871773 -12.541552 -10.858627 -3.9897115 8.669955 5.8588843 -3.3072674 -18.515104 -0.915879 6.959278 -6.5086055 1.7303977 -2.9600692 -2.9979672 15.003139 -7.9398675 1.8695292 3.5102072 5.9437857 11.7084465 2.820644 -0.26167008 -1.5638832 -2.962398 11.495319 -18.837082 15.835707 6.655943 -2.1130705 12.464951 5.2208953 3.9669085 -13.511308 13.652068 15.370699 6.126408 -0.52711546 -2.6551964 10.593527 15.227411 -4.520118 -3.2165947 -4.278726 2.5544412 11.413075 -14.404771 -4.616977 8.266082 -13.11741 -1.8868784 2.5450592 -0.0153897405 -14.022872 4.171635 6.11713 -1.0813926 8.803934 6.130081 13.545525 -11.132746 -12.2029505 2.0729043 -2.9132752 -6.533987 -3.954977 -0.94363856 21.596695 10.593693 -19.50879 -3.4593673 5.91248 10.866176 3.9660323 5.971219 -5.0354476 -6.412901 4.3502665 13.792561 -5.6108556 -1.7244153 0.83738756 0.80459267 -15.8452 -1.0244185 0.5914094 -0.67864525 -11.212351 4.479929 1.6528112 1.9467921 10.827111 1.4855988 2.7512827 -0.43012246 4.951741 -4.717038 15.229019 0.77968824 -0.38534477 4.5943527 -4.0475893 -5.8031526 3.5710313 15.519945 2.7619767 4.2652764 8.278217 3.7177143 7.8125663 10.28197 -0.6936804 -1.2891322 -3.2889118 -12.135019 2.6844673 5.2375174 -2.001632 -0.29472753 3.6932702 1.8864341 4.5515494 -6.1186943 -8.744075 1.3887663 -4.412244 -3.865046 0.572264 4.166227 5.851984 5.655052 5.589493 7.7663474 3.066923 -2.9282315 -2.7356465 4.524646 2.3936772 1.1480674 -7.414877 -9.144386 -1.6416955 3.2896352 -8.075241 3.151013 -3.9154463 -6.3457212 1.0413636 3.0781808 -7.894175 -5.1788106 4.5592194 4.053476 -3.6774917 -2.1153772 -2.5283408 8.207788 0.32855967 -5.9849215 1.801881 -0.53285086 -6.803676 -0.78114146 -1.93169 -0.41981792 -7.7093625 -3.5677102 -6.58498 2.4431014 4.250732 -0.27776825 0.58639574 -6.840215 1.0382948 11.687798 12.480269 -4.4837875 -3.2691898 0.97909445 -1.1844374 0.65113604 -16.089012 -5.658147 -2.7312148 8.540908 1.420431 -8.562071 -2.9720159 -5.110424 11.638355 2.809476 7.170096 -0.695935 18.802418 1.6781459 -1.7905614 -18.225517 2.5848758 -4.1405425 2.1215127 12.311974	Orbiculin H is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy groups at positions 1 and 8 and furoyloxy groups at positions 6 and 9 (the 1beta,8beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus and exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite and a NF-kappaB inhibitor. It is an acetate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from a 3-furoic acid.
15938964	7.946512 13.890664 -0.6428683 -3.8313913 5.274078 -6.509375 -3.323092 11.129911 3.1214783 5.9676576 8.579526 -6.608283 -0.056036144 13.782061 3.0490072 -8.880808 0.78712356 1.9808064 -13.463513 5.460587 -8.8656845 -8.5305805 -10.521215 -4.0720153 -9.522482 4.112346 -3.1544805 8.6854515 -5.5897636 -7.2195044 -1.7106045 1.0896707 2.535685 6.283202 9.790751 5.0538883 3.283784 7.8495426 -2.8695142 -3.560272 -6.263936 1.2002549 -1.0339729 -6.938637 -9.082097 3.6883533 9.926233 -5.2191944 -0.7294072 -5.487393 12.406862 -4.8913083 8.157977 5.2156897 6.8130865 -4.5104966 -0.97136015 -7.3009696 -9.283124 -6.9676228 2.8040721 -4.986159 3.535573 5.9416676 -0.086716354 2.628578 -1.0392218 -1.0916412 2.1673853 -0.014488459 2.4796376 4.467245 -12.322248 -2.449759 -2.3370378 1.7791523 -12.617714 4.7963347 6.2330976 5.209184 0.73003125 -6.6256304 1.1482526 -1.2540412 -5.1138515 3.7428205 9.514316 4.3447237 9.693493 -3.057426 -7.58085 -1.0988467 3.6481078 -2.9944565 -6.880151 3.467784 10.142494 -0.91854584 4.212024 1.9879199 6.682057 -0.7137888 -7.109773 -2.0369134 -4.4852576 -2.3339527 4.115387 -5.675209 6.7400374 8.8373 -8.75013 -3.0572498 -8.058517 -3.2931097 11.480822 2.9171145 3.5725877 -4.318106 5.2135305 7.26708 13.729307 -3.6454084 -16.408426 2.8879175 7.1712055 -15.340201 16.49041 6.489476 3.1683035 11.692221 7.7220855 0.7167441 -11.297039 5.6181126 15.03007 2.5130963 8.95172 -0.8261609 13.091881 9.371822 -1.6943014 0.055218548 -2.4128857 6.2183948 11.58355 -11.641885 -0.060842276 14.56983 -13.695784 3.0329583 9.977897 1.7304752 -17.357714 -3.7953014 -1.655153 1.9460275 8.871162 10.985326 8.5754385 -7.8602853 -1.0931456 3.948478 -14.133627 -4.7795634 6.120241 -8.961749 10.321185 4.5609055 -5.919348 0.92575413 6.4558916 5.354281 8.087731 -4.0955114 -1.4357619 -5.211944 11.355439 3.2943852 7.3125978 -2.0256367 0.24523558 1.6917036 -2.8095672 -8.267383 4.5427094 -2.1521857 -1.7626854 2.4592109 1.0678144 -2.2945695 11.830093 9.82153 0.47032693 -0.8034663 -7.5090513 -3.2649248 -0.77061284 -4.4074883 -5.0110497 -2.7530518 -5.4951525 -9.070647 7.5156255 9.215943 3.5003834 5.7712827 -0.6610198 -1.7209957 11.9117985 8.480031 -0.93349075 3.9576538 1.7026201 5.1164336 -2.2970297 2.4652882 0.95488393 8.282482 8.043477 -0.3692124 -1.9518554 -9.746658 -6.754334 1.2669351 -8.292157 -7.948233 3.0344276 -6.3674536 1.2277325 -6.1053452 -1.4839079 9.318336 0.653074 -5.198381 0.89762014 -1.4052991 7.0926495 -5.5525393 2.4183815 -0.48053196 5.4794474 -5.072498 -2.510931 -5.6986384 7.4774323 -0.467348 4.050306 1.6661152 3.2011826 0.3817014 2.2766829 3.9932103 6.903718 -0.44485846 -0.17258766 3.817718 1.8429059 -8.75804 -1.7625246 -7.466933 0.58121 -2.7892005 -3.8627958 0.40473017 4.7364826 -1.569556 -2.0600936 2.160823 0.2970629 0.26335344 -1.71776 7.376799 10.538379 -2.4608498 11.477991 -0.6245502 4.4635143 -7.142227 -1.0600939 2.4411254 5.4071946 -8.409758 -9.341589 0.56367624 5.9889383 -7.7446775 4.658284 -3.6423922 -0.35533953 -3.9130564 6.29864 2.2437525 4.0637865 -5.3267736 3.9513676 -6.94578 -5.8496876 8.981294 1.9346646 4.4236755	Thiamine(1+) triphosphate(4-) is trianion of thiamine(1+) diphosphate arising from deprotonation of the four OH groups of the triphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a thiamine(1+) triphosphate.
5281505	4.805229 6.9489284 -5.029858 -0.9400923 -4.420853 -3.082073 -7.4813814 1.6612964 2.1714664 7.2228374 2.1080585 -2.2855217 1.7608914 13.42962 1.7274911 -1.3467155 8.109159 -2.0720255 -8.037815 5.8578997 -2.9977324 -7.194757 -7.556664 -1.5431149 -4.92971 -0.45141163 1.3448834 10.558381 0.8245171 -3.2865877 1.9232502 -2.2184625 -0.63541085 4.449792 7.207803 -0.6152535 2.0394447 3.5230372 -2.1305637 -1.175595 -2.0115223 4.4834805 7.964359 -2.1796045 0.10831158 -7.475757 2.423036 -3.700903 0.35569724 4.285804 7.3870406 -4.201875 4.1388664 1.8290541 3.4752529 2.7096434 -1.3118448 0.21312645 -1.0825603 1.4985224 3.1778708 -3.0308466 -4.1035466 6.765568 -2.192757 0.82592785 2.0989258 4.494957 1.6159698 -0.6601732 1.2595775 1.9641218 -3.1258826 -2.6183927 2.542392 -2.6391525 -6.0594487 8.220213 6.6824503 5.880896 -4.084299 -1.619216 3.975857 5.305729 1.5215759 -4.4365025 2.6008399 -4.6131587 10.477143 -5.7154813 -1.1615587 1.0737313 -1.1689326 2.5706496 -4.0104303 1.0913874 2.2935658 0.959151 -2.226907 -2.4298124 1.5753863 -8.480882 -7.434608 0.010636985 3.9704561 2.0849242 -2.0069704 -5.5469155 -0.7773283 1.1295255 -2.6940136 0.78428817 -0.11992775 -0.79796964 5.029548 -3.726501 0.17294344 -0.5944644 6.231122 4.16792 1.7848734 0.5562824 -1.4527712 -4.1471806 5.0554876 -8.683761 7.7267194 1.2454147 -2.3428197 6.8211236 4.841028 2.7386012 -9.315334 2.4965777 10.335455 2.8571725 2.5199394 3.1119375 5.175406 9.050796 -1.4989357 -2.517288 -2.8693237 4.051612 4.5779676 -5.2490387 -1.4638846 3.692112 -6.6992764 -0.08342692 -0.7601399 -2.1870487 -9.878326 3.4828 3.0536485 -2.6763735 5.5641904 4.1864076 2.3113737 -4.756175 -6.4278593 2.3663027 -3.832838 -3.7321653 -2.37973 -1.2568765 6.319313 4.177144 -5.548844 -2.4743779 -0.38926476 3.5923104 2.9351532 2.0058153 -0.96610373 -2.0065749 1.26289 6.873768 1.3356493 3.8884954 2.3423383 3.46066 -4.792878 -2.141043 1.9445034 -3.6069882 -6.397998 1.5285482 2.8513935 1.7582902 4.1158376 3.299762 1.2422503 -0.46082973 -1.4930896 0.17720957 3.4979844 -1.6785531 1.9156647 4.287502 1.2006023 -6.006972 2.91055 6.5075502 0.95690393 1.5797528 2.5243485 -3.8291292 4.095493 4.2045207 2.5271435 1.3062191 -0.56770766 -3.081372 -0.5794293 3.598814 -0.044530213 -2.2210045 0.71008134 -2.0850818 1.4879233 -3.097309 -3.252244 2.7716777 -3.8333712 -4.904661 -1.1486323 -0.55695623 0.09144178 0.25662842 3.679136 2.2225335 6.545604 -3.7389998 2.3943193 2.687448 2.7089238 0.16273414 -0.7550547 -5.4266605 -2.9481528 -3.8661768 -4.425857 -0.3395214 -1.2403014 -2.7978334 1.8219994 1.0068438 -2.7489724 -5.7299175 1.9223396 5.6551876 -0.60633934 1.7602159 1.4064816 2.964984 5.0831466 -4.956667 0.72228694 -0.5045555 -4.1772213 0.38020796 -4.336394 -3.6365898 -8.775814 -1.8659294 0.86253405 -0.9934721 1.403501 2.206722 -1.2495681 -0.48111346 -0.8366352 6.0596566 1.8148199 -6.52629 1.47069 2.3313737 0.71542 -3.1742966 -11.236483 -2.078414 -2.7157068 3.8597968 1.6797184 -6.963743 -5.401579 -1.0080959 3.984555 2.4704988 -0.3268081 -1.1371738 9.583693 0.8977713 -1.6948254 -10.268556 3.7927213 -3.4259238 -1.8627579 6.110189	Epi-tulipinolide is a germacranolide with formula C17H22O4, originally isolated from Liriodendron tulipifera. It exhibits anti-cancer and anti-oxidant properties. It has a role as an antineoplastic agent, an antioxidant and a plant metabolite. It is a germacranolide and an acetate ester.
45479280	0.30016732 6.6459804 -8.36237 -25.119368 -11.8363285 -8.033933 -12.521116 13.43573 -12.073047 20.317404 19.871973 -16.671398 18.870821 14.818701 13.480395 -19.528582 16.248768 2.3871126 -36.36536 -16.65617 0.9762227 -14.74498 -8.137984 -28.136333 -7.0270157 -3.681285 8.530546 47.307007 -15.329754 -17.676668 -6.1241927 -1.9445602 10.007738 6.5403085 23.09161 15.409501 -0.88751674 13.789632 1.7002385 0.6210828 15.982007 -10.985039 0.58080417 -23.482634 -20.690811 8.925837 4.2178335 2.6819105 -1.8288125 15.860375 19.79006 -9.064092 24.422384 26.581985 11.2038355 -7.4001856 -12.1586 -11.443938 -4.677294 -17.548573 12.415568 -17.417727 0.34100923 28.621878 -11.865444 10.267684 6.525259 -7.088713 19.201115 1.9721932 14.633381 9.166304 -29.005417 5.1671968 -10.280528 -0.36346456 -17.255714 11.080686 16.381418 -7.9892063 -15.119253 -1.5517746 -7.395034 12.134332 4.12904 0.19237682 2.6892955 -8.930657 21.123117 -7.090353 -4.114989 6.435794 25.45798 3.1255229 1.3862582 0.41988826 13.247172 2.3288383 4.5938354 -3.6185613 6.270323 -6.965822 -23.3179 -12.970315 -10.078283 13.731581 -1.5997018 -6.4127216 16.853258 7.7468066 -10.21617 6.4576006 -32.18084 -5.7814183 -6.46917 -14.294527 -10.253915 8.754592 15.527678 36.954353 25.243681 4.260134 22.116209 9.644824 9.420431 -43.125114 23.333635 24.451975 -6.0800734 22.950575 19.126251 -6.35461 -27.888622 14.051501 27.756033 -4.0620265 -6.6932893 5.574214 47.979584 27.482632 -22.372723 -0.41723216 -4.7878947 21.906317 18.854527 -63.776978 -8.25995 6.438168 -40.242565 5.6784596 -10.531145 -4.819518 -48.780437 19.892027 8.843597 -5.513818 17.416704 31.222168 41.090714 -21.60233 -39.49952 11.500675 -6.166538 -27.496605 12.1574545 -3.6382065 7.681399 30.776985 -18.651197 4.2380085 8.236794 25.497597 -0.43370396 10.754775 -14.559078 -9.867078 31.588526 22.679466 -20.147196 -15.980965 6.26765 -0.28760308 -23.710806 -4.1931667 25.58246 6.77468 -18.419254 4.690243 0.4731629 8.686259 5.196432 33.112514 10.476854 -11.2926855 -0.015688166 3.4501896 20.172552 0.9352445 6.257078 11.431091 -0.88199514 -3.9871428 14.191944 13.993397 -5.560577 -7.9227953 8.242227 -12.118133 12.052905 1.2115161 -19.301815 15.989863 2.61488 -25.460915 15.203692 -8.044741 7.042019 -2.0111587 20.596203 -8.323114 0.5433005 21.265217 -22.409685 10.497754 -38.96977 17.277725 -4.636566 5.118102 -0.267758 4.729122 6.4410706 10.133682 -10.6764345 -17.409538 7.965304 4.6916423 8.388327 -15.398799 -9.968392 -22.633417 -4.460601 7.219938 -1.8790765 -10.013901 -7.201716 9.899032 2.2303772 0.26490793 -12.2344 26.024485 9.255342 0.13850254 3.4557736 3.1279647 2.355896 -10.40237 17.961958 -18.934713 -7.6570473 -12.335946 -4.1761694 -31.773752 -16.467121 4.443883 -3.4382868 20.75495 10.092568 10.102306 12.919033 -3.299908 -10.855988 -9.014522 12.661226 17.143627 4.074392 16.596432 1.2316189 9.343341 12.869205 -2.7516317 -35.210293 22.987394 -20.728241 -2.058504 20.353737 -5.7797704 -0.8099396 -4.5966506 32.11381 21.548347 23.44141 12.7389 17.99503 6.7618175 -0.5126914 -17.903305 9.60072 11.974852 7.482852 5.9546885	Menaquinol-12 is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of twelve isoprenoid units. It has a role as an electron donor.
70678871	3.0613613 20.036469 1.5757188 -20.06044 -7.6835732 -35.573982 -4.4053082 12.276916 10.663264 24.206701 16.180449 -17.512848 -1.3440777 21.88958 16.792162 -19.24393 18.805553 -8.169452 -64.565384 4.0069757 -10.670914 -35.339993 -26.287968 -26.741573 -25.936634 2.117701 7.4366903 47.51263 -9.825714 -22.835205 -1.2756126 -2.9822316 8.588235 17.915432 50.475166 9.2359 -7.0389886 27.019781 0.09257759 -1.5052929 -7.0050645 -2.4483929 -3.1970408 -17.425016 -23.002428 8.43167 0.34470767 11.69523 -3.8349583 37.55661 29.619928 -15.246105 34.94915 19.667244 36.467766 -7.2711053 -13.652898 6.1762524 -12.128344 -17.568907 17.728683 -24.925993 2.5553842 35.357086 -16.066818 6.520008 12.7322035 -1.6379004 20.052952 -14.482312 11.262483 17.115547 -42.37775 14.240024 -5.4734197 -6.9697933 -41.59386 23.811405 8.902477 -6.001198 -28.25083 -10.294461 -12.996852 12.572671 10.804519 -3.0801556 18.76968 -1.3860261 27.215475 -11.734769 -4.8601937 7.981341 21.205458 4.4704237 -6.344856 -7.1628942 27.277922 3.3816879 13.770162 -9.664315 23.286222 -1.6727154 -35.477844 -10.698517 2.458598 17.431938 -3.3269563 -5.591409 15.6352415 20.091957 -22.004221 13.341688 -18.07559 -5.82005 17.18312 -20.724186 -17.335508 12.383504 30.13348 36.28023 37.056183 7.914291 -1.1588075 4.8919916 13.637355 -67.26604 45.06489 32.810356 -22.450418 32.788925 13.515243 -1.0568926 -40.431755 37.491035 52.857582 2.2560167 9.804643 3.724092 60.705166 41.833843 -27.597126 -0.5862477 -0.05153039 21.480223 45.352062 -60.580326 -16.412914 34.98335 -51.665226 8.550868 1.994489 7.469003 -49.41184 17.086145 8.161398 5.0572543 40.985786 44.234932 63.59487 -21.85435 -58.48662 12.44625 -20.819359 -20.452724 14.627988 -6.9065847 44.713593 34.848907 -34.81053 4.683305 23.708082 42.389626 6.7709765 4.532134 -19.436953 -7.8261623 45.509815 36.531933 -12.969787 -15.2025385 -15.97523 5.799981 -32.250126 -2.9258537 20.466545 0.6457759 -5.501201 -10.692737 5.581344 3.2643242 9.689862 40.929436 13.864501 -0.09260227 2.967527 13.63385 18.905258 1.7176038 5.5464067 15.003197 -2.9135897 -0.8513322 21.401264 34.138058 8.320512 -4.394155 0.7440876 -7.6836667 7.537113 16.327671 -11.502896 3.3050702 -12.734216 -27.060114 -0.3407838 5.533474 6.4786253 -1.5847765 26.81879 -13.2686405 -5.938696 17.068682 -15.792042 23.243382 -34.851254 -2.5940006 -23.596258 8.50186 6.862077 11.034861 4.0836945 10.860188 -4.368599 -12.221592 4.3877535 4.416773 28.923622 -15.764012 -29.792273 -28.85583 -8.52233 6.82962 -0.859106 -12.299636 10.099487 12.692891 2.253509 -9.24185 -9.864232 14.228262 12.805359 2.3086545 -7.170056 11.170498 15.063659 7.3690534 12.408489 -36.84959 -16.978708 0.17636463 -16.092867 -30.938051 -6.430365 -2.4248843 7.2178054 8.8045845 18.673428 13.436975 25.133219 -8.533634 -10.094197 -4.1264873 13.497915 3.8122218 25.196499 37.419933 -2.8657515 -11.70883 19.299238 9.703877 -19.410507 13.564559 -14.877403 -4.031296 28.267675 -17.833652 -12.436987 -14.407583 41.111267 21.239828 24.063951 0.37404048 37.630886 2.242475 5.770763 -34.49431 -0.6985185 5.985645 16.774292 11.966133	Alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. It is a conjugate base of an alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol.
25010742	-0.099287994 1.8944992 0.82613415 -3.902909 2.1101117 -4.79877 -0.5964061 2.2293706 -3.5414088 2.3159685 2.8845031 -5.7954054 0.75207037 -0.44935822 0.43240365 -1.5767959 -0.49178627 -0.16793276 -5.5578814 2.2024546 -4.7734833 -3.3576777 -2.073005 -8.035715 -1.8874569 5.100259 1.5829623 5.077838 -3.3124502 -4.6030445 -0.8884045 -2.2556114 0.08291001 5.517033 3.9528453 3.5936 -4.3143964 6.607211 0.28418294 6.0509057 -1.3688321 -3.678043 -0.20541593 1.51833 -5.883631 -0.31057543 0.086381115 1.4560448 -1.0019858 4.38823 3.7216542 1.188724 2.24422 3.6390166 4.49479 -2.641293 1.8600984 1.5207666 0.082963526 -1.7900286 -1.6399581 -5.7872834 2.8226879 7.0190496 -0.65811515 0.9465911 0.09927225 1.0738014 -0.8917461 -0.6371475 0.6967366 0.836924 -3.7189832 2.2199872 -1.8881373 -0.52302736 -2.4779263 0.3117767 -0.1093118 0.96516544 -5.324652 -0.79876214 -1.1317323 4.966262 1.8844898 -2.5046616 -0.59763026 2.1302662 4.471518 -0.86110634 0.12007719 3.0293145 1.858935 1.9444712 0.10080581 -0.81629074 -0.40731484 -1.3068006 0.6679038 3.5215085 1.7697216 3.481571 -1.975374 -0.5695399 -2.6686895 0.8258344 -0.77474344 1.9484259 0.7992373 5.714778 -3.634947 0.48696 -4.3875 -0.23831618 -0.8170555 -2.8745615 0.3356143 2.9554555 3.5671427 5.4105744 3.8803978 2.987865 -3.2117386 -1.1284549 2.2402444 -5.741777 6.078959 5.4590263 -1.6300385 2.0441167 5.934047 -1.3753985 -2.9694433 4.304461 2.6422048 -1.2851495 -0.046163686 0.30293983 8.267905 0.017861798 -2.769616 -0.17332923 1.4870965 4.722664 7.357087 -6.6256537 -2.4909484 5.2302322 -4.5861483 1.0085524 0.8741698 -0.2728897 -3.3020606 2.2555683 -2.0442872 0.3360977 2.8485916 4.3475547 6.842223 -1.3368982 -6.881631 1.4493144 -2.8788207 -4.4411826 3.047409 -1.2535161 4.8527565 5.6636643 -3.053115 2.2019744 -0.073975444 3.8698454 -0.14216714 1.0618187 -0.43102702 -1.7005693 8.949138 4.804699 -7.604424 -8.188054 3.0851634 -1.3214043 -2.8463445 1.483293 4.7154675 3.1610472 -2.6628168 -1.3093956 3.392378 4.911772 4.2706327 5.686954 -0.33545393 -2.5234764 -1.7801427 1.4945931 -0.08315943 2.3123734 3.4287128 -1.1531862 -3.9570916 -1.8077054 1.7691628 3.0474384 -1.1445822 -3.7417312 1.8316969 0.82190645 2.1890287 0.92654103 -1.9839959 0.5450504 1.9184167 -2.8134577 2.5888026 1.0944055 -5.6633935 -0.20070508 4.033737 -1.7909167 -1.663242 3.1491544 -3.1079285 2.6539326 -9.745409 0.8930272 -2.0408018 1.0403774 -3.4381096 4.2044415 0.26781273 1.9442399 -4.9168262 -2.197151 0.5537166 0.843279 4.399233 0.21712278 -1.2385914 0.9753132 0.8907859 -0.19153894 1.9404656 -1.5874717 1.4875826 -0.5082745 2.3861225 -2.9466894 -3.185536 2.943995 4.0630684 0.62021685 -0.7589659 2.4989676 -0.9547525 -1.2041538 4.906042 -5.277012 -2.063254 -1.0136527 1.6364945 -3.5941834 -2.4194064 -2.9309034 1.9973549 0.7626239 4.0191526 -1.2300292 6.054007 -1.6804266 -2.0462062 -1.6976757 3.0092788 4.042454 3.3107066 2.3671935 -1.2646883 -1.9019783 1.6141169 -3.6153193 -3.4881299 -1.545891 -1.3518438 0.63943577 5.2652183 1.5891836 1.0581623 0.40883917 3.3670342 1.904049 7.1567707 0.36350936 3.0214937 -1.4817036 0.12154795 -4.0138574 1.5604253 0.04053998 4.2165103 1.3177903	N-hydroxypentahomomethionine is an N-hydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position. It derives from a pentahomomethionine. It is a conjugate acid of a N-hydroxypentahomomethioninate.
5323543	-3.4411247 0.30868694 -3.6900096 -4.792485 -4.3670464 -7.2909074 -5.056382 2.50483 0.9499118 2.9679868 10.258042 -9.985864 2.4589741 16.594564 9.78047 -1.9219606 9.329172 -2.1128693 -17.804283 0.8288015 -2.0837414 -8.895735 -0.99836504 -8.88806 0.093509674 -4.033813 1.5898817 15.233374 -4.038716 -1.8403789 -0.9907159 -1.1813693 5.8089266 2.885016 4.3533916 6.0196757 0.6644751 3.0314264 2.5626447 -4.6781473 3.6266794 -0.1849933 -2.6807516 -12.094862 1.5829366 -1.4024062 8.051709 -4.781548 5.14493 10.595145 7.0601788 -3.2649155 6.688524 10.148564 1.6616684 2.7453318 -9.115003 -5.9307933 -4.537587 -5.7400208 -0.2544826 -4.234586 -1.6076353 7.2677894 -3.4503827 -1.0554432 4.256411 1.4772902 2.6403043 5.725112 6.451443 -2.5096269 -6.0614104 0.89507145 -3.2388952 -4.543254 -9.123532 12.468367 10.784632 4.7818847 -2.904142 -5.0775003 -2.0988867 1.1450258 3.093147 -0.8082986 -1.6122835 -4.482592 11.131314 -2.8971674 -3.0452967 -4.4961786 4.6371007 -0.83110243 2.392408 2.8576508 4.9481955 0.69229496 -2.077176 -1.6507714 2.5597403 -9.536847 -11.092946 -3.8401108 3.1725862 4.1764483 0.6506071 -3.528956 4.946239 -2.511579 -5.345894 -0.23364139 -8.004941 -1.010636 5.604587 -7.84809 -1.3532499 -0.7546395 5.975774 12.285437 7.816706 1.8066599 -0.076723546 -0.9877674 7.5092535 -12.16713 8.125162 6.803394 -7.1705275 5.8815055 4.800406 1.3375692 -13.839104 4.0750885 16.05434 5.382764 -3.0680113 -0.71739566 12.526292 13.675936 -8.501504 -4.175494 -5.1273346 9.172579 11.238499 -15.716231 -1.4799142 -0.00076334924 -11.177534 0.9837396 3.8324828 -1.7974977 -20.968138 6.3602433 -1.5463986 2.2749405 9.134342 6.489663 5.602915 -10.330636 -9.48489 3.5304694 -0.98200774 -9.286584 9.740638 -3.9220295 9.460411 9.398026 -5.163839 -3.358989 2.194799 8.950431 5.898826 0.10994235 -1.9377874 -1.7005775 8.475671 6.0303955 -5.0240574 1.3429983 4.2338243 -2.8311605 -11.767267 -5.0494113 6.4115467 -3.0336719 -7.970973 4.700617 1.3583186 2.1475744 4.263953 4.247485 3.358364 0.3962841 -4.2889786 0.850521 6.1593823 -4.1798296 -1.617391 -0.1580537 2.347896 -6.9649677 3.852771 4.582271 -3.8605936 -1.0538145 0.55182683 -5.151363 5.048267 0.6505488 -6.2850585 7.074429 0.24711281 -4.5967593 5.1961474 0.99631804 2.1835678 4.7458954 0.4457021 -2.6615317 1.5656871 -3.4044795 -6.865883 1.6144035 -9.990586 -0.37324753 6.7357593 -2.2046633 2.785712 -5.2962193 5.6561403 8.360069 1.4639645 -4.4404464 -1.8877245 -0.25736475 -1.6781338 -2.041816 -2.853793 -6.172291 1.7873755 -3.5003173 -4.6815076 -2.5176346 1.7276957 1.701758 3.9739347 0.61635387 -3.3119917 3.7934444 1.4377737 5.518216 4.229128 1.2347357 -4.0023746 -4.074244 3.5147064 -9.576198 2.1780694 -6.5047884 -0.6397844 -10.027715 -7.306253 5.5792356 -8.824877 5.4783597 0.860073 3.9270678 2.9297163 5.11728 3.7782884 -5.884267 1.531643 14.297111 8.5973835 -0.4791447 4.5303874 7.433111 5.087841 -1.6613537 -15.806549 -0.7831256 -10.199076 5.0464706 8.01659 -7.5214286 3.2612207 1.2235923 11.852397 4.4367976 4.7279954 2.3216796 10.167985 -1.3392975 0.8644228 -6.5372314 2.0776324 -0.7698926 3.557366 3.530014	Cratoxyarborenone E is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7, isoprenyl groups at positions 4 and 5 and a methoxy group at position 6. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of xanthones and an aromatic ether.
45266596	6.941426 21.419725 5.523999 -7.773991 6.6277885 -25.672695 -6.734473 16.174364 3.9455085 13.494008 17.295507 -12.627479 -1.9932538 9.103623 7.496212 -10.898273 5.9209347 -1.1538337 -30.597948 13.211222 -21.908014 -16.692968 -17.84595 -16.10036 -15.392192 5.6246443 3.1682749 16.69663 -7.647812 -16.082699 -2.7142587 -2.3474166 3.4587655 14.610414 16.484917 8.788746 6.3102145 16.64878 -0.032696992 4.6882806 -14.996579 2.212812 -2.387287 -8.47635 -15.98872 0.4117322 11.261791 -2.1705043 -4.879108 6.5063066 23.930386 -1.9061333 13.271644 9.580841 16.509874 -5.4052324 1.6894692 -4.853927 -11.538561 -10.387401 6.174951 -9.376733 8.485313 10.524405 -3.875975 0.79396427 6.3046722 1.2748083 3.737266 3.1373065 -0.05034241 9.079193 -18.99963 6.933798 -2.372685 1.4321411 -19.211357 7.013092 6.5632625 7.6975927 -6.097507 -11.805989 -0.8955825 5.646201 0.6463411 -3.2642913 12.926149 6.8233447 15.156518 -7.052865 -4.5914063 -4.09699 4.973371 4.297177 -7.4640737 0.7872879 14.2613535 -2.127447 1.6128837 1.7963591 6.9070625 7.1063695 -10.472144 -2.0467553 -0.37361866 -3.944713 0.90698636 -4.8111825 7.6754346 20.011568 -17.3041 -7.634085 -11.729908 -2.7201827 17.340454 -1.3613639 -0.3067205 -0.23064476 12.668852 12.424379 16.973175 -4.264629 -25.188814 -1.1654341 13.813375 -22.517221 27.439404 15.556992 -0.795745 18.847567 12.877236 1.4723316 -18.645666 18.135376 23.858795 3.8205173 5.7150855 -3.3865037 22.69665 16.186382 -0.37636134 -6.354801 3.9004424 16.813766 28.67308 -21.230993 -3.2763119 24.42358 -22.068361 3.556259 18.433968 -1.1646396 -24.641602 1.4560473 -5.2168436 4.1366897 17.335718 17.373121 19.853275 -13.291223 -11.5811 1.5612404 -20.431189 -10.595323 9.637797 -13.059954 29.068747 11.121765 -18.960272 -3.5195947 6.006407 8.812343 13.071629 -7.1547904 3.6326005 -8.628359 22.115173 8.617761 0.32248697 -4.795313 5.262436 -0.48741615 -8.092349 -3.4853215 11.298321 0.44950026 -5.486873 -1.8883092 1.4914525 -1.6349882 16.305862 9.107053 2.0479183 -3.8820834 -10.4538355 2.7699974 3.9080873 -4.3267794 -4.3902006 -2.4865746 -8.577727 -14.78259 10.579199 18.233631 2.3520586 5.341231 4.1274695 -3.4937632 15.473647 14.806656 2.38161 5.7676277 -0.38926402 5.5320187 0.8466997 11.020716 -4.9197974 8.6499405 11.59054 -1.0574679 -0.63438237 -12.023172 -10.407999 4.748631 -16.469246 -10.444185 -0.2605462 -0.8288325 2.243868 -4.2402434 -1.244336 16.34922 -4.1434975 -6.3226776 0.61612755 1.6670461 14.82549 -4.8426957 -0.17068194 -4.691693 7.824312 -1.3640336 -3.2058334 -6.615775 10.951447 -3.010842 4.694028 -5.5852003 -4.7064776 -0.4497893 13.398658 10.427961 7.8168783 -1.8729938 -4.7436 8.922681 5.1303816 -19.194447 -3.1810415 -5.8051395 -2.4054143 -7.602646 -4.7084947 -1.800453 3.8070295 -5.3243184 3.6108816 5.390299 8.793052 -3.8277764 1.3855336 6.221581 15.073255 2.1350412 25.444824 1.0239 1.3568416 -10.685317 -0.80746293 4.120709 1.2537168 -10.317521 -10.441414 3.1483407 13.095061 -10.050292 1.7060227 -7.561651 7.8489723 -6.1565948 16.71844 1.2769904 15.5450115 -6.96017 4.4138274 -16.487581 -3.273326 9.105665 5.6613326 8.507621	Benzoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of benzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a benzoyl-CoA.
15413	0.50036323 -1.6663889 0.2993171 -0.30626976 -2.5829966 0.34826124 0.13112244 -0.26701683 -0.07218276 1.6342659 2.4422252 0.105777055 1.0865083 2.934786 0.81224203 -0.62024426 4.433078 -0.23486045 -2.9284153 0.58251643 -0.7349994 -0.83476233 1.3224994 -1.868932 -2.5866375 -2.0885484 0.87307346 4.062156 -1.329018 -0.3370357 0.6810311 0.67901504 0.6977198 3.7505355 1.6209605 2.0357842 1.691097 0.014926545 -0.72686535 0.22924635 0.6221905 1.1532723 -0.698222 -2.6857345 0.3453051 -1.032814 2.4267461 -1.4105246 0.6315102 1.8955507 1.5958143 -0.3866638 1.7260629 0.03319846 1.1634272 2.9964275 0.39570624 -1.0242817 -0.58950144 -1.3278644 1.7329439 -2.054145 1.0979933 3.2153463 0.06341188 -1.7225721 1.6482961 0.3754776 0.99291414 0.5345364 -1.3518065 1.5232979 -2.337109 2.205972 0.71778506 0.69578886 -2.4599624 0.59957916 1.1712437 0.7022425 -0.86223763 1.1264124 0.495053 1.6120831 0.6768364 -1.2971374 0.66422737 -0.26985145 2.5270808 -0.54609114 -0.96253175 -0.6769836 1.6894153 1.7368402 0.54917145 2.1069586 1.502165 2.5220716 1.9909337 0.5618273 0.4676134 -0.04148522 1.628049 -0.09570861 -0.6868715 0.37169424 -1.851812 0.09505749 1.2421633 2.9696765 -2.1341863 -2.3120406 -3.2982879 -1.9559548 -1.5294319 0.5274555 -0.19669662 0.41809016 0.16843723 0.34737486 0.027476132 0.050546076 1.5966227 -0.41034308 -0.5297377 -2.774239 1.8837898 0.8778831 -0.30678797 3.575204 0.80308276 -1.2156967 -1.7352734 0.83344257 -0.49709496 0.1602565 -0.70777684 2.401398 1.7349596 1.1626374 -3.3124535 -1.5028389 -0.51793224 0.41932636 2.7423234 -4.410413 -1.216998 1.2047603 -1.8723676 0.7457908 -0.51239 -1.5506345 -2.8485124 2.5589578 -0.1451371 0.52390504 -1.5458394 1.0632565 2.007154 -1.2140608 -0.6127734 0.688484 -1.237732 -1.450773 -0.8685545 1.2973372 2.4702022 3.5428705 -1.9433243 -0.85392255 2.4402795 3.1765392 -0.43798822 0.45305592 0.58714277 -1.8409923 2.7147305 2.9988348 -1.3216971 0.23662235 2.2004747 -1.2705383 -0.101645164 0.7911897 0.14319119 -1.0265062 -1.3392214 1.0072925 0.015946643 0.43319437 -0.38422886 -0.049177743 0.7422449 -1.4113649 2.7951858 1.1155529 -0.42367536 -2.4487042 0.745459 1.036447 -0.18871422 0.42456466 0.5855356 0.34150308 -1.9987825 0.76811254 -1.0160356 -0.13404167 0.9750762 -0.03632462 1.3448938 0.45123 -0.9299454 0.45024985 0.12424709 1.435048 -0.7508183 1.921741 1.4216621 1.345648 1.129871 -0.962124 -0.14396663 -0.018365324 -2.1259015 -0.9074909 0.38074934 0.7698621 0.90401 -0.023268603 1.6175773 2.4379013 -0.25542778 -0.5864289 0.4487379 0.27134877 -0.21157369 0.044619817 -0.09274621 -1.589882 0.6712531 2.156495 1.6139026 -1.3342553 0.101382345 1.4664233 0.38019153 -0.43444502 -1.1152512 0.08248149 -0.44699162 2.6169457 2.1606867 0.08358546 -1.2782612 -0.19738552 -0.79030085 -0.7945327 0.6278111 1.0367525 -0.6514329 1.5977004 -1.4728105 -1.4047291 -0.1367675 -0.36262932 0.52293426 0.43249026 1.0446179 0.11563507 0.5901485 -1.8221574 0.5369047 0.7424439 1.4671532 -2.157438 -1.5019113 1.4357625 0.3738162 0.083606854 -3.3469174 0.19347036 -4.2012444 1.1429629 1.4819541 -0.001972217 -0.6656501 -0.71447396 1.8573171 1.294528 2.3461728 0.5931275 3.5047295 -2.2037387 -0.8089121 -2.968715 -0.847404 3.0381603 0.105677694 0.42503136	Methyl tert-butyl ether is an ether having methyl and tert-butyl as the two alkyl components. It has a role as a non-polar solvent, a fuel additive and a metabolite.
439370	-0.2940835 2.0780423 -0.5776574 -3.3303638 1.0578179 -3.3761368 -0.033256233 2.7418485 -2.340421 1.1972904 2.1060832 -4.8976626 0.38303527 -1.3646853 -0.7457902 -1.8959987 -1.2327394 -0.102114946 -4.949899 2.3651128 -3.720857 -3.2718139 -1.6893913 -4.9625072 -1.1389148 2.9719942 1.2589973 1.5959942 -2.224363 -3.418687 -0.15722933 -1.2029585 0.954402 3.381766 2.3353848 2.984079 -1.7216277 4.073309 0.24751629 4.290714 -1.9804677 -1.6773763 -1.099885 -0.120900266 -4.2988253 0.9575702 -0.5336756 1.1230866 -1.6689185 3.1043437 2.2640545 1.3953276 0.39540565 1.9260439 2.2656033 -1.139041 1.315375 0.79026383 0.045500487 -1.7390327 -0.5869862 -3.233545 3.2924495 3.8229935 -1.3140324 1.6385863 1.2220539 1.1212633 -0.8541632 0.50093293 1.0388035 1.3123463 -2.9450624 1.0693963 -1.8054959 -0.38162017 -1.276881 1.1345059 0.34582222 2.403258 -3.9357686 -2.0044029 -0.9692141 2.8973067 1.6882864 -1.9196192 -0.11408526 2.0871935 3.4549904 -0.49451026 -0.32573915 0.97623897 0.28037208 1.7996744 0.20757753 0.25195637 0.28740656 -1.0875844 -0.7474779 1.9452944 2.01226 1.9172864 -2.0645037 -1.1904031 -1.4570842 -0.24397378 -0.62447655 1.1165843 0.1675677 2.3517742 -2.4208379 -0.39694077 -2.956302 -0.11536284 0.6736647 -1.5079697 0.86899555 1.9535494 1.6147587 4.1144185 2.2008848 0.77700603 -3.6871872 -0.6272795 0.6416377 -2.8316672 3.5738628 3.880241 -1.1210219 0.61466324 4.4467754 -0.5072844 -1.9721221 2.1143572 3.019486 -0.9230694 -0.56508905 -0.07295671 6.3902273 -0.5490742 -1.2403104 0.017924912 1.2383139 2.8956761 5.197843 -5.440575 -2.3905656 3.857781 -2.9459279 1.0040456 1.7821023 -0.5626616 -2.4517064 1.6845485 -1.0741605 1.1491388 4.205639 2.897926 3.5350838 -0.7246445 -3.4826498 0.09837311 -1.9620835 -2.647093 2.310948 -2.3996015 4.8438563 2.8198454 -1.588595 0.60410744 -0.40488482 2.4109485 0.8651674 -0.17805518 -0.23237827 -0.8127208 6.747848 3.0895317 -5.2365565 -5.719422 2.4349294 -1.5832713 -3.1999543 0.52009684 3.7387524 2.6853266 -0.99787545 -0.9913064 2.4092205 2.4039593 3.2222176 4.1531315 0.34956703 -1.8308725 -1.6470139 1.4557669 0.637557 1.4840449 1.5442004 -1.3122009 -3.3065665 -1.386441 1.3447865 1.7111489 -0.010156605 -2.0221024 1.5866538 0.5216613 1.8464864 1.4715178 -0.16149086 1.0498227 0.49926588 -1.2769309 1.584756 0.6239218 -3.3148801 0.041032083 3.0144415 -0.73331845 -1.2164856 2.1281235 -2.4728703 2.2750478 -5.952907 0.32565767 -2.6328056 0.929929 -2.4945793 2.8573165 -0.8711872 2.2070627 -3.242391 -1.8950379 0.77186704 0.5797647 2.7043214 0.02218682 -0.51417226 -0.41991794 0.5188954 -0.20871823 0.6246867 -0.22450212 1.1669457 -0.8354777 -0.01671692 -1.8268019 -1.8843133 1.9170158 3.4498222 1.1959971 -0.46445423 1.9765533 -1.6043222 -0.29991338 3.2037854 -3.8526638 -0.089646995 -0.17974728 0.23449056 -3.1174548 -0.41063946 -0.8413902 1.7921085 0.34569386 3.3107672 0.47754347 3.5151572 -1.5463213 -1.8144779 -0.04128025 1.886014 1.8373477 2.7751427 0.93610704 -0.9159249 -1.0137992 0.6870756 -1.587157 -2.822713 -1.1816071 -0.20113823 0.11710766 4.22785 -0.5515593 0.8473782 0.573016 2.4077442 0.073744625 4.9472685 -1.1507972 2.1625876 -1.0133028 -0.39807734 -3.7188225 1.1753376 0.48622978 2.9752626 1.7376978	N(6)-hydroxy-L-lysine is the N(6)-hydroxy derivative of L-lysine. It is a hydroxy-L-lysine and a N-hydroxy-alpha-amino-acid. It is a tautomer of a N(6)-hydroxy-L-lysine zwitterion.
49831652	-0.3581037 4.5669603 -0.544057 -5.062063 2.2078674 -8.135829 -5.7657804 4.734684 -6.170513 3.979854 7.350556 -7.3514853 4.296619 5.7704835 4.219721 -3.032409 3.1200385 3.1022787 -8.580081 3.4353862 -4.4587092 -4.3273 -0.11378218 -9.804694 0.97390556 1.1040665 1.7353994 9.322305 -4.537815 -4.167958 -1.8695207 -3.3261347 2.435451 2.8699968 1.5514914 4.5049667 2.9554865 3.823239 -0.3522704 2.1218598 -1.8018907 -0.26847443 3.0161939 -4.6092796 -3.9394627 -1.2275256 6.324981 -1.7927948 -2.0433054 4.0951457 6.4600897 2.6968944 2.5517056 3.5422416 -2.356338 -1.473153 -4.6209126 -4.4237676 -1.3494258 -0.18419981 -2.8224614 -2.0243442 -1.0898288 2.7919352 0.35666943 1.3337908 -0.8015501 -0.80234754 0.7187953 0.28017348 2.2516074 2.1615744 -1.8126442 2.6266758 -2.5272615 -3.0632029 -5.650069 7.0343084 6.289958 5.9429092 1.1975619 -3.8367164 0.9868286 0.14090215 -0.96877503 -1.4119002 0.3986746 -1.4488626 8.127175 -4.0931664 0.13196221 -4.0195317 2.0940955 0.46914744 0.24603876 -0.87294364 0.9529528 -0.17314705 -7.0961795 0.77093107 -0.12567306 -2.7615347 -6.31137 -3.4031813 1.9699705 2.940201 -0.2260517 -5.1516504 3.6287332 1.4480199 -3.9214747 -3.09066 -6.7297225 -2.733319 4.8694634 -3.149646 4.0026197 1.6254303 1.3819375 7.488943 3.9558558 -0.34898084 -3.866924 -2.0411212 8.438737 -9.21154 3.982951 8.763065 -0.73548704 2.7084846 6.0293303 -0.6420502 -6.6516433 -0.39499128 6.6461153 2.3318214 -1.9470316 -4.15936 5.8340983 4.674897 -2.1604986 1.4015326 0.7512841 4.8614883 10.0039015 -10.362727 -1.9506472 2.864268 -7.7447357 2.027328 7.7254167 -4.50049 -11.910959 1.9536895 -3.1409802 1.6615329 3.11476 2.3745985 4.4993477 -7.313486 -4.7605934 0.9495028 -1.2807586 -4.5297523 7.892557 -1.5112658 8.567404 5.311405 -3.4975982 -2.0314837 0.37096083 2.3064194 5.2461643 0.5213369 1.4616855 -2.561042 7.454631 -0.6726452 -7.7140436 -1.1438287 7.8842134 -1.2943797 -8.180114 -1.795489 5.550769 1.1924386 -6.84114 0.7808359 -1.8913729 2.7749243 7.6827493 1.7186216 -0.063852236 -2.1380293 -4.6703124 0.35530615 5.4211106 1.4744923 0.93066704 -0.8902349 -0.8200572 -8.261668 2.8120744 2.2122142 1.0803156 -2.073762 0.13255653 -1.9267712 6.989616 2.0761023 -1.662073 6.219411 3.7050846 -2.674701 4.321299 -0.31159824 -3.3464735 -0.2539584 1.7724005 -4.7231617 1.1789863 -3.7859442 -8.51214 -0.6978226 -9.745538 2.5652006 3.6866205 -0.49312246 -1.7569109 -1.6558936 3.3617935 8.042798 0.5101699 -4.0109086 -2.4587493 0.10267388 0.03952861 0.021890253 -0.53325397 -2.4855733 -0.30501238 -3.1392484 -1.4648846 -0.5419374 0.5543339 -1.7334812 0.9497657 -0.055843905 -4.115766 5.2554383 3.4065764 5.878691 0.6303729 0.24976917 -3.2774982 -1.7878495 6.042043 -4.398506 -2.4047391 -6.892265 0.40797403 -5.717556 -5.9073744 1.986128 -5.0227094 -0.04485409 0.53247416 -0.3411725 2.6007292 2.1537545 -0.24074046 -1.5489085 0.98273975 7.57881 6.771085 0.21571977 2.2858276 5.1848507 1.6415771 -0.73539823 -7.6142545 -4.502905 -3.9466312 5.1025767 4.988558 -1.4201404 4.6567492 -1.689987 6.8645945 2.4133997 2.806201 2.081102 5.502974 -0.9240944 2.1334193 -4.025243 4.263756 -0.85713124 2.2487705 4.3333416	(E)-1,7-bis(4-hydroxyphenyl)-6-hepten-3-one is a diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and a ketone.
25203490	-0.19340074 7.3813095 1.716583 -2.5718195 4.5283513 -11.915108 -6.5064416 6.577275 5.407913 6.1326447 5.2345033 -11.519924 -3.4289694 8.545746 3.5263705 -2.663168 0.08108975 -1.7815757 -16.276232 4.238177 -8.288498 -4.8497214 -13.036192 -4.8421555 -5.7185507 3.1347427 -2.9225628 5.6696563 0.74645036 -7.4854484 3.2715712 -0.28386986 2.0710576 3.5347824 11.354005 -0.98671323 -0.7300674 8.251249 4.2664466 -2.8339684 -6.3228016 -2.8591752 -2.809071 -0.36996663 -6.942559 0.056932345 1.8266964 2.5369136 -0.50776464 7.831398 7.5004067 -2.990303 5.349343 4.045281 6.429816 -3.8525593 0.20108467 -1.7771614 -3.8330169 -4.379856 0.01119601 -4.5703497 3.9101243 3.2749095 -4.2074466 0.29773116 0.15203443 1.5771266 -0.39367688 0.87141645 -0.18098567 0.34276056 -6.8951397 0.85576326 -2.201915 1.0943565 -6.580593 6.534009 1.790605 4.318125 -3.5749235 -4.238415 0.9086863 6.8319654 -0.55732745 -0.42996344 8.503904 2.805103 5.3675385 -5.1214485 -1.3624164 -1.891793 1.8607302 -2.055521 -3.4485855 -1.7317065 2.6912556 -0.09939498 -0.73100644 -1.5307746 2.0821273 1.8199077 -7.863755 1.010904 3.6479032 -0.48726833 5.4094334 0.24947122 2.0005107 6.740725 -5.4887486 0.7327929 -2.5556479 -3.023827 10.386921 -3.1055608 1.0466975 1.5323893 10.804509 6.705466 10.074236 -1.2206385 -13.264011 -0.49749094 6.060016 -9.652383 15.176383 5.6775284 -2.1079638 6.410225 3.7535007 1.5277662 -7.0923862 8.354957 13.513992 1.5068212 3.3728802 -1.4909732 12.229656 7.7477365 -0.18934679 -1.6529721 6.625288 6.893271 11.446125 -5.5215282 -3.726621 12.879259 -12.456535 1.346631 7.809729 0.83370566 -13.172487 -0.19751942 -2.1469126 2.0964382 11.217285 7.7483797 10.707042 -3.6927016 -4.951921 -0.83546036 -9.739957 -5.380385 3.51089 -7.6638455 16.85881 5.4735045 -3.0646882 0.8479072 2.4340422 -0.48564532 7.0736547 -5.4232664 3.1553996 -1.5678828 5.530214 -0.34376746 0.6599093 -1.2512919 -1.001951 0.286166 0.09687893 -4.921774 8.680137 -2.4978008 -1.7451355 -3.099125 1.306786 -2.2213957 12.04345 3.0621507 -2.8445575 -0.42009425 -5.0998244 2.9499924 -4.329697 -2.5740016 2.332111 -0.96110994 0.80053747 -2.7304196 5.262407 7.45067 2.303819 0.27880615 1.4846361 -5.3390493 5.2289786 5.392716 0.6674925 3.5209167 0.27887318 5.168461 -1.2472106 7.1609373 1.4331417 4.676489 2.031084 -4.371725 -0.08341995 -11.14953 -4.1520624 2.4982734 -7.635431 -5.5769978 -3.1378489 -5.3227663 1.2961062 -2.0912185 -2.331618 4.500285 -1.1637264 -0.69529366 0.6225902 2.0318048 8.632996 0.0023838617 -1.0347155 -1.2470074 1.3179611 -5.4933357 -3.633957 -0.75073946 4.1205397 -0.2569703 0.5934751 -3.7443957 -3.4636583 -1.5849413 5.6877313 4.4441605 3.3113394 2.2758982 2.2900176 5.4934244 -0.38817197 -13.811235 -3.8603764 -2.6779475 -3.0023525 -3.0383546 0.20677876 2.4897046 1.2990189 -1.5409132 2.1127274 2.3379679 2.8714197 1.5552602 -1.0406916 3.940958 4.35075 -0.060037434 12.607561 1.2600013 3.81092 -3.5871456 -0.86589986 1.5309399 1.8697581 -4.854301 -1.6274486 -1.3469635 5.9103312 -6.2514887 -2.46095 -4.6131206 3.2863386 -2.6391983 5.7173033 0.21240333 7.3759327 -4.690295 1.2961519 -8.068169 -1.2359085 0.8781115 0.81652015 1.1509181	S-adenosylmethioninaminium is conjugate acid of S-adenosylmethioninamine arising from protonation of the primary amino group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a sulfonium compound and an ammonium ion derivative. It is a conjugate acid of a S-adenosylmethioninamine.
5734	-1.2636402 3.2341456 -1.901326 -1.3833088 1.1933533 -3.793478 -5.190159 3.326795 -1.5878965 1.8224411 4.5916853 -4.627301 -0.9840419 4.9308386 3.2747743 -4.291244 0.9991878 -0.6359771 -7.0360317 3.223405 -4.4984226 -1.1238225 -1.1588205 -3.153797 -0.21797249 -0.32894188 -1.2909256 2.1580417 -2.822048 -2.6634307 -1.4223406 0.03565663 2.0186224 3.4714391 0.35095313 2.0992093 0.6213667 2.9967735 0.77278036 -1.576632 -1.2677184 0.5732436 0.8905022 -0.63376755 -2.5073802 -0.8612575 5.3739405 -2.8406658 -1.5621766 2.6764576 2.910238 0.79797316 3.1586354 2.7008147 -1.6536946 1.129674 -2.7104356 -2.800315 -3.9495475 -1.248882 0.65322024 -0.10649911 -0.20109592 0.45143017 -2.9545345 1.8214921 -0.37844294 1.3351444 -0.98674875 2.706398 0.51957476 -0.6861659 -1.6992757 -0.19335167 -2.0167468 -1.6529722 -3.0217052 5.5984955 5.0530343 6.1986136 1.6969628 -2.393003 0.65717524 1.7797332 -1.337741 -0.4027298 -0.4737899 0.042538673 5.0873957 -1.0353959 -1.6755569 -4.4760056 -1.7207308 0.3613986 -0.020474054 0.55222994 2.1061628 -1.652772 -3.3921494 2.0728922 -2.7788455 -1.9731829 -4.0815387 0.33154738 2.3400562 0.3571934 1.4746611 -2.4713738 1.2594439 0.071174055 -4.6913733 0.19099116 -1.5966676 -2.0893834 4.0874357 -1.9609522 1.9650998 1.0298197 0.28737178 6.693897 2.617436 -0.61854523 -5.2305665 -2.3157413 5.24496 -3.515661 4.795961 1.3966963 -0.17093278 1.3928468 4.437902 -0.698058 -2.8940382 2.7023692 4.699557 1.1510341 0.25026894 -4.62344 0.7662967 3.6449006 -1.9492552 -0.54240096 0.26442012 3.0037646 6.93382 -1.8238566 -2.4527264 2.8795686 -4.3068986 -0.44380844 6.950821 -3.7654128 -4.542424 0.31202823 -2.3291385 -0.22504771 2.5148678 0.117898405 0.95720136 -4.3796287 -0.18343125 -0.95727324 -4.0363703 -0.14776309 4.436796 -2.7267945 6.237431 2.214962 -1.9209929 -1.8109596 0.6525666 -1.1470375 4.9329295 -1.2672418 1.9766695 -0.7732029 3.563898 0.54698586 -2.7639327 -0.5829147 3.1714003 1.3037149 -2.8724034 -1.5113174 2.4927466 2.3146434 -3.132085 2.359602 0.32938957 -0.17191659 6.2639356 0.03369562 -0.28414163 -0.3949248 -2.657911 -2.4263434 1.9672576 0.1903398 -0.60529685 -1.0722798 0.09273799 -7.6820054 1.8854673 3.6081483 0.30431393 1.7352152 -0.17338133 -0.8222323 4.187282 3.5366092 -2.4218562 5.028051 1.3825315 2.1718016 3.594856 2.296205 -0.57013416 2.2845244 -2.8348947 -1.4728408 0.2924458 -7.186493 -4.438568 -2.1713984 -4.111811 -1.6801845 4.651161 -2.676674 2.3684502 -0.96770877 -0.034036778 6.839604 1.8808265 -0.6451894 -1.1539664 0.9118302 0.10152222 1.7718916 0.063539594 -0.09179205 1.2897632 -5.0512023 -3.718772 0.07976328 -1.3495334 -1.2729572 4.9661293 -0.76934683 -3.7909322 0.22021493 0.5357663 2.9859061 4.683991 -0.15127566 -3.6103868 0.39967716 2.5283573 -3.4435995 0.5937934 -5.671926 0.38825184 -2.261557 -2.5089319 4.1011715 -2.705386 -2.127557 -2.0628185 1.9202163 0.8416299 4.6266537 1.5774777 -1.178453 1.5703754 5.962182 7.9029636 -3.3809733 2.1819115 2.7316406 1.3762484 -1.5536547 -4.3402643 -5.082056 -2.3074734 4.981307 4.6780386 -3.256477 3.506065 0.32816815 3.9774706 -0.34494027 3.523709 -0.62789047 4.2682743 -1.5747799 1.9833865 -2.2709956 0.66291165 1.4720366 0.7530613 1.9146767	Zonisamide is a 1,2-benzoxazole compound having a sulfamoylmethyl substituent at the 3-position. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a member of 1,2-benzoxazoles and a sulfonamide.
20839721	2.4000633 3.524934 0.6063743 -2.468663 -2.2072475 -4.8797617 -2.702315 1.7267224 -4.125119 3.837392 5.2123656 -3.7897232 3.7104673 -0.47552004 0.7957952 -3.332671 3.5267775 0.5044643 -6.2619395 2.4896593 -1.2631135 -4.094238 -0.50845015 -5.8342953 -2.8936927 0.85873264 3.671714 5.8974795 -3.0721288 -5.2118187 -2.2736483 -1.3481252 -0.105328724 3.872017 4.7509003 4.004987 0.83187675 2.7738173 2.013641 4.5782914 -0.84964985 -0.10616872 0.6225073 -1.2693491 -3.2081292 2.3079193 -0.30110216 -0.112224914 -1.6360246 0.17753705 4.029372 1.8526751 0.6539014 3.1914663 1.0923667 0.27519286 -0.87167 0.20900404 0.91798425 -1.8289347 1.2675358 -2.9357774 0.13891995 4.1605167 -1.5907291 2.0568416 1.9117205 0.61869633 3.019884 -1.8271502 4.0271688 2.050589 -5.1426325 -0.58867776 -2.1431406 -1.5025482 -4.512741 2.2960346 1.5114484 2.9660795 -2.352534 -1.869123 -0.567664 4.3990116 1.5061212 -1.9015574 -3.5510023 0.2991711 2.9558954 -0.93203086 0.92183286 1.3118768 2.357394 2.51187 -0.6880251 0.3539595 0.7385461 -2.0218754 -2.0577214 0.017919526 2.3400893 -1.1073487 -3.263815 -1.9556066 -1.8715179 1.6999873 -1.8615575 -0.3091878 0.7343432 2.8234406 -0.48344502 -0.23723483 -5.337557 -3.071315 -0.16679317 -0.7050759 -1.0289102 4.441583 1.9669818 4.45303 3.4677846 -1.1060576 1.8818421 -1.1714581 1.7738953 -4.623525 4.676048 4.3460975 -1.6756763 2.8577116 2.7928488 -0.8399009 -4.8964148 2.7562504 4.1533294 -0.29078025 -0.27001762 -0.44931614 8.071847 2.9061053 -0.7088318 0.63164514 -0.026472196 3.1728454 4.65182 -8.608664 -3.2379348 2.83251 -1.2843527 0.5467789 -1.4146116 -0.6989248 -4.3928204 1.5206239 1.9121807 -0.6402044 2.3332934 3.4875884 5.9476204 -1.7463884 -6.436622 2.919562 0.60463685 -2.491207 2.278844 -1.7152343 4.6163883 5.3115754 -3.4332907 0.8509017 0.10152674 5.1735406 0.6061602 2.2372105 -1.3274689 0.8432168 6.1354504 3.460017 -2.236891 -2.962515 3.1337614 -1.9245949 -5.633807 0.13098162 2.4492939 1.0558867 -4.7439322 0.23226848 -0.233432 1.301832 2.997779 4.8076735 2.5359294 -1.4948624 0.8534196 2.5407405 5.44985 0.32833272 2.3491902 0.4687396 -1.4312872 0.38782278 0.5673989 2.276147 -1.5771847 -1.8480802 2.5103555 -1.6386992 3.0786865 0.52977645 -0.4234966 2.0567498 3.085499 -2.597054 4.7396812 -1.3703537 -1.8956269 -3.8047702 3.7570276 -0.20886925 -0.54733825 4.8759894 -4.297803 2.920494 -5.6580596 2.4849606 -2.157177 2.5749316 -1.1724169 1.8774538 1.3617392 2.348359 -1.546812 -2.4210348 0.4553485 -0.68519115 1.5117178 -2.5550175 -3.830036 -3.2411597 -1.1754082 0.5199385 -0.35399958 -0.8168281 0.12055558 -0.44974533 -1.1395544 0.21963347 -2.7679434 1.7474279 3.823515 1.3784039 -1.2831684 0.8360125 0.008009575 -1.8863809 4.004952 -0.6519296 -1.3663698 -2.8271666 1.101257 -4.4391255 -2.125201 -2.1428094 -0.8074486 2.1466234 4.5088286 -0.4582139 2.6487806 -2.2126675 -1.8910522 -0.29301637 2.503401 2.820615 -0.7690983 2.6208482 -1.5788993 0.9535821 0.43505892 -0.7810679 -4.4367485 4.0224614 0.25825903 -0.425575 1.2303364 1.0437834 1.1949667 -0.55119306 2.3658385 2.4013398 4.609639 0.11774422 1.2515378 -0.54584754 -0.45811728 -2.3015082 0.35488337 0.8546022 3.738733 2.7149549	2-hydroxy-6-oxonona-2,4-dienoic acid is an alpha,beta-unsaturated monocarboxylic acid that is nona-2,4-dienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-hydroxy-6-oxo-nona-2,4-dienoate.
36688185	0.6923488 2.3009567 -0.4943555 -3.3626728 -0.19721317 -4.7684355 -1.569433 2.0179172 -2.3990724 3.0711634 3.8741624 -5.26969 0.29251543 -3.3381913 -1.1422234 -4.228047 -3.0709715 -1.279044 -4.5464716 1.176409 -4.479677 -3.0143294 -3.5687068 -3.3164525 -1.2797381 2.5965433 0.21802083 2.0616474 -0.68671733 -4.3310814 -1.0006571 -2.7238657 -0.3298694 3.3259187 3.9584389 -0.5290686 -2.371568 2.2643945 2.12546 3.057461 -3.4538858 -2.7798967 -0.9742923 -0.9885376 -4.079823 1.0263966 -0.3104276 0.3748238 -3.1650333 3.0096073 4.3648763 -0.8842198 1.7400614 1.5414671 2.2915704 -0.06968719 1.0561435 -1.9562098 -3.0130792 -1.1876069 1.2410696 -1.4227196 1.9723365 1.5464559 -2.558958 3.687543 2.173132 -0.036444515 -0.3848415 0.6022751 1.5459198 2.5374851 -4.2877455 -1.1023166 -3.5538619 0.41366643 -1.9672434 0.36251223 -0.64314616 4.7508683 -3.3515604 -2.7627351 -2.6864486 2.6784825 1.6302731 -2.5452592 1.0168281 2.5998325 1.3236892 2.310162 -1.2367767 0.9601579 -1.6089827 0.23710246 -2.8974092 0.34728256 0.18969089 -2.032729 -1.2014707 0.25944886 3.3556473 0.6796115 -2.3595803 -1.6826326 -0.21021393 -1.7887839 2.0617445 -1.6430492 -0.9227145 1.9970518 -2.0833788 -0.36456397 -2.223189 1.9253101 4.12503 -0.9392335 3.0217755 -0.3425706 2.7651162 2.6119404 3.0745366 -1.1942239 -3.036094 0.026809812 -1.3666383 -4.1452856 4.4240236 4.95014 0.5743483 -0.33046404 5.5229025 -1.2537309 -2.037619 2.7869272 1.6612695 0.2584514 0.33557892 -0.1977539 6.4517384 -0.79948884 -0.071168676 -0.9472728 1.7420744 3.1719117 4.5972023 -2.9812877 -0.24610932 4.3675256 -2.6671848 0.691674 1.1296654 1.977657 -2.4554842 -1.1425511 0.3635996 1.0851943 4.554765 2.4225824 1.934724 -0.4524642 -3.7662125 0.026931643 -0.20229106 -2.856187 2.300168 -4.850957 5.1261353 1.9707074 -3.7273507 1.8937892 -0.6537445 3.0814197 0.69917434 -0.6753332 1.6148386 -2.5335255 4.058377 2.1126766 -1.8477199 -7.154497 2.6816397 0.3294931 -2.6558478 -1.0086861 1.2982756 0.31929168 -2.6577842 0.21928951 3.2393064 3.1092582 5.001784 6.3294306 -0.93608624 -0.2416511 -4.4289107 1.4129596 1.010165 1.4578778 2.1567972 0.2399023 -3.8509278 -1.2428387 1.0088363 2.8960614 -0.21046671 -1.6685073 1.7140275 1.7935047 1.1503068 3.6662214 -1.3210196 0.27117023 -0.6218367 -1.7529291 1.6131532 1.1500942 -2.62609 0.6740272 2.3520312 1.5480481 1.5837288 -0.6670996 -1.4007518 1.2297454 -5.3748116 -0.14116421 -2.431866 -2.9290013 -3.5156412 3.3673084 -1.657968 2.57237 -3.20079 -0.80093277 2.721996 0.7185035 3.8301194 -0.71260595 1.2247999 0.6363892 3.1571903 1.0942421 -1.3950901 -0.41753826 -0.17866966 -2.841567 -0.48787594 1.028831 -2.320658 1.4778603 2.873878 -0.07836884 0.45743483 4.6943 0.43446332 3.226312 1.7859213 -5.6008906 1.8206279 -1.1730152 0.8813657 -1.7131333 0.50475526 -1.1513894 3.4085767 1.0564603 1.1776705 2.5636477 4.2795634 -0.31382477 -3.7480955 1.1318823 2.8667395 1.6170864 3.2127118 -0.7527428 2.0221732 -0.06804842 -0.9538868 -1.3750724 0.08639613 -2.7406695 -2.433807 -1.5993129 4.460176 -1.7766392 -0.5844102 0.23544186 1.1060091 -1.2592655 5.3488216 -0.05784169 1.3411274 -2.1799343 0.73405325 -3.7145479 0.13609138 0.7063489 3.056671 2.3709846	L-canavanine(1+) is an alpha-amino-acid cation that is the conjugate acid of L-canavanine; major species at pH 7.3. It is a conjugate acid of a L-canavanine and a L-canavanine zwitterion.
57398143	3.9315212 5.0004992 -2.2378697 -2.977527 -8.966266 -2.5720253 -3.2339466 -1.6500429 4.3024993 7.095026 11.6340685 -8.796818 -2.1803722 14.106894 1.8866535 -2.5691617 18.460955 -1.847904 -13.399436 3.6321166 -0.5644985 -15.496909 -7.513684 3.0025828 -7.3233213 -0.95046604 -2.0631375 14.953922 -0.83477145 -9.159131 1.6248477 -1.2323022 -1.7325877 8.748936 10.290051 1.6600124 -3.40203 6.455993 -3.9558146 -1.1318607 -3.9811056 6.284152 13.757054 -9.401622 -2.8942444 -3.8912675 -0.49179924 -0.6873938 -1.2189684 3.1116662 7.854715 -6.7276907 4.785618 4.7436028 0.13143063 13.134209 -3.4810007 5.689415 -1.7792668 -1.690325 8.223684 -5.2661285 -5.9687486 15.881329 -5.1143203 -4.2676363 7.4109755 7.6908393 3.0047853 -1.0023243 -6.6089153 -0.88008225 -8.68625 -1.8440986 6.1220393 -4.8278456 -1.4110823 13.816274 6.269737 9.674618 -3.043397 -3.6364217 -1.2209013 11.240727 2.7602417 -5.2512255 1.0162759 -6.330497 12.613905 -4.6273594 3.8121467 -0.12902814 -4.6978188 2.5446382 -2.7330775 8.39285 1.9388235 5.599799 -5.656454 -3.6983886 1.0332725 -14.157872 -8.205774 0.68207085 6.9226575 7.512625 -4.5911164 -13.427685 -3.7056427 10.541387 -9.042882 4.6268864 0.26481432 -2.7339242 9.09717 -3.9238362 -0.24911375 -5.9785 6.240336 9.413792 2.616581 3.4443204 -4.7533545 -2.7121131 11.715388 -13.57666 10.460323 1.7255894 -1.4937443 10.153133 1.143785 -0.70172465 -11.139879 3.4409616 12.608557 5.812175 3.6840773 5.660098 12.03734 10.964629 -5.9452033 -2.5199187 -2.1517074 4.732871 3.6976345 -8.157612 -10.1157465 5.080462 -5.147943 -4.4039936 -5.8019266 -1.295467 -12.704127 4.3772717 5.4616904 -1.919555 4.529755 5.3397737 7.0842285 -7.2021227 -3.9880967 4.2270994 -5.1232 -5.3357916 -9.83089 0.97654444 13.518675 5.600633 -11.055618 -6.463405 2.0606842 9.452671 0.9954753 -0.33242872 -4.551739 -5.085271 0.71217924 7.2595825 -1.2168638 3.873397 -4.373484 3.258293 -10.263878 -0.79101974 5.285308 -0.59189916 -13.087731 7.2608333 4.0416436 1.7348725 9.015866 5.096631 3.9734004 -7.7910542 5.3011193 -0.7008868 12.675214 -2.051711 1.5162145 2.8995147 0.40152436 1.5596193 4.113091 11.594764 2.279224 3.736664 8.536532 -2.117684 6.054072 5.4867578 0.49934983 1.6110181 -4.849522 -9.862408 5.793269 0.02840177 -0.37003028 -1.508199 1.7737614 5.857496 6.1692295 -6.7638497 -5.4936647 0.019374043 -4.725628 -8.792328 1.2656312 1.4310853 0.82111394 4.69223 1.6658883 4.1017065 3.6111588 -6.4462395 1.0388414 2.8611555 3.4476743 -2.0799592 -4.623055 -13.437137 -3.327868 0.3084028 -9.047978 1.8247973 -7.842035 -6.0859976 0.28914177 6.4811306 -5.6145954 -6.6096354 3.591888 2.140625 -4.042515 -0.55965793 0.17962152 9.077842 6.262311 -3.3966353 3.391829 -2.6754978 -8.284559 -2.0738397 -7.392858 1.8959005 -5.45852 -4.976941 2.1875594 -0.10435486 4.6213284 -4.6576195 2.4579408 -4.1855216 -2.1287842 14.757894 6.9208183 -0.9200178 -0.51485497 7.3517485 -3.014329 -7.668637 -18.545042 -4.8719406 -4.1655493 4.245065 1.02728 -5.18538 -11.585412 2.2485337 13.241048 4.402312 7.696906 -2.275147 18.254234 4.2678337 -5.5486627 -14.584718 3.8663247 -3.793905 2.2210577 11.174508	Preaustinoid A1 is a meroterpenoid found in Penicillium rubrum and Penicillium species. It has been found to exhibit inhibitory activity against the production of interleukin 1-beta from induced inflammasomes. It has a role as a metabolite, a cysteine protease inhibitor and a Penicillium metabolite. It is an organic heterotetracyclic compound, a terpene lactone, a carboxylic ester, a cyclic terpene ketone, a meroterpenoid, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
52929779	8.904765 15.766317 4.5069885 -13.18823 4.575145 -13.340248 -9.035333 9.461564 -13.266831 10.301559 20.589724 -15.420296 6.28654 2.581512 0.55731 -10.147269 2.2504408 11.314544 -26.443975 3.686594 -8.784976 -9.568212 -0.8961182 -20.718922 -11.98791 13.086496 2.4293604 22.507154 -12.753646 -15.158798 0.12023512 -11.051004 -6.76873 10.580475 22.041359 14.479608 -5.0810695 26.02547 -2.217801 11.80547 -3.3638196 -15.558961 -4.525172 -6.533583 -21.57016 4.128532 0.2007918 3.7612293 -3.136756 7.417933 18.878191 7.0914445 14.020292 8.797778 10.881721 -14.519023 0.3920406 -1.4046023 -1.8608623 -9.8691225 -0.78762585 -21.36996 3.3018079 24.35471 8.213128 3.8159463 3.2440217 -3.8527172 11.461066 -11.106939 3.5754602 -0.6271798 -12.843397 10.062979 -3.3319516 5.5261207 -11.031979 14.538686 5.6434526 8.423904 -11.580052 -1.0181837 1.4742829 16.072096 3.1518936 -2.0951877 6.0263376 5.8138833 25.744423 -12.417804 3.0236902 8.990269 14.990614 -4.512304 -4.0331755 1.4598943 6.3454423 -0.86336976 9.302206 12.068498 12.161124 7.32534 -9.699678 -2.8334482 -20.175762 9.348537 0.8292524 -1.9402978 9.020795 20.65028 -12.811348 3.710114 -22.133156 -5.755903 4.8244762 6.544443 -10.018533 10.503766 13.029321 17.636229 27.59956 2.7205312 -8.188785 1.2015283 12.747389 -39.75287 22.093262 27.929909 -1.6583077 19.227858 22.340057 -13.798281 -10.684885 9.117235 17.325357 -4.8178368 8.842775 4.177834 28.639263 4.8537273 -10.584366 2.234457 2.2805386 9.653933 24.435627 -31.683235 -6.097483 23.889389 -17.549194 0.7556385 5.143473 -0.6113255 -21.13689 4.959999 -7.992709 6.7763352 6.7925215 23.15865 32.529373 -4.3234267 -21.27957 11.270948 -10.037712 -14.358148 19.265219 -0.43898857 11.197696 21.461191 -10.418196 14.850531 9.647921 22.543041 -1.8670025 5.148409 -4.7390604 0.7949192 32.559025 9.626522 -18.654793 -21.425274 3.1925483 4.942974 -13.0935135 -3.4067957 14.797368 8.22707 -8.52571 1.3546834 8.65832 15.3840685 8.340515 28.825525 -0.9990087 -4.545641 2.500236 4.6835785 7.483266 11.767472 9.07163 4.5908723 -10.260819 -0.7101726 5.886307 4.2252274 8.563976 -9.296495 2.0050464 -4.553259 5.706884 2.2026112 -8.875729 -0.32471564 10.2374735 -17.148785 -0.14434928 -1.497527 -5.8130236 -4.641836 20.121233 -6.7928777 -7.434424 15.101989 -12.046105 7.921614 -34.791874 3.4649591 -14.5117 -0.44873843 -8.769659 12.454864 8.046698 7.7375517 -6.870759 -13.035876 6.941476 -0.1285966 23.0964 -4.1912165 -14.1549225 -6.200232 -3.321875 -2.7246356 7.048289 -9.011177 6.7256417 7.803992 -0.735446 -1.7157135 -6.418868 17.764845 12.20402 3.7991157 0.61555064 2.3186913 4.8247247 -7.1242204 14.694937 -11.624433 -14.917238 -10.08165 9.244375 -11.612772 -3.2565722 -11.492937 14.912951 2.1425312 7.292788 -10.343583 16.225899 -6.9760466 -10.295745 -4.843275 5.339483 3.5136921 5.3051887 25.756155 -4.954093 -7.0105925 15.112252 -8.588862 -9.095712 1.6258078 -10.0753565 0.79437137 17.451511 10.376205 5.638122 -7.357653 12.582584 10.179233 16.946259 6.864459 13.037225 -4.7011266 10.487371 -12.049358 2.4602587 5.0229297 7.3256416 9.718581	1-hexadecanoyl-2-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosatetraenoyl]-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
18068	0.35320926 13.875584 2.0270262 1.8830769 2.7273223 -23.048094 2.0112846 6.1798344 14.147649 3.3052034 2.7447495 -8.743876 -7.4868603 14.120913 3.4649024 -3.0938225 6.19514 -3.4386656 -27.22778 14.18016 -9.437588 -14.069445 -13.450329 -5.5256386 -11.024449 0.8831812 -0.48638666 8.556777 -1.1266989 -8.073742 -0.045280382 -0.04056754 5.106957 9.18881 18.493837 1.7629229 0.6054106 9.067707 0.21660225 -3.2183964 -9.966464 6.135899 -2.8301883 -3.5218446 -8.811287 1.0483781 2.862939 4.412306 0.04184954 12.87502 12.647315 -3.5994954 7.8414383 4.1277366 13.492377 -3.6064377 -4.3616147 1.3501896 -7.754261 -4.1240416 3.003492 -5.7940035 4.4976277 8.081786 -6.4529424 1.1114326 2.5499454 4.94107 2.892762 -5.635582 3.0170374 6.3976583 -11.9673815 6.449965 0.53252155 -3.2807055 -16.704033 13.017989 0.8457693 4.188464 -5.474084 -10.10946 -1.7987095 2.6553688 -0.21399094 -1.6373638 12.941075 4.593766 8.8786335 -7.2430143 -2.0191476 -3.1158588 3.2160926 2.1318305 -4.325354 -2.4092455 11.06878 0.017676743 2.4610813 -2.8046825 7.352596 3.2667472 -15.705584 -1.6885731 7.978969 1.3350781 3.30687 0.18526423 3.1472 9.51862 -9.944016 -0.25266266 0.7866998 -2.2871675 16.15903 -6.5602384 -2.865838 0.61886793 11.9074745 8.149698 11.882106 0.9018933 -20.0909 -3.1170802 7.664593 -18.292616 19.46346 10.402694 -7.275286 12.997278 3.4657588 4.5569525 -14.448082 15.007707 26.33595 3.2760055 10.971265 -0.39994565 16.12024 16.495878 -2.9337668 -1.8077476 3.9650578 6.690836 25.109404 -6.984908 -6.33594 20.122377 -14.794709 2.7878594 14.003458 3.1500542 -19.22444 0.8939737 -1.7932634 7.373477 19.403532 12.081096 17.356617 -7.82314 -13.551223 1.3365583 -16.806606 -2.531599 5.7709823 -7.731951 30.969381 6.808264 -11.285572 -2.7781286 8.52331 9.946157 11.032599 -5.6529565 -1.7612078 -1.7796547 16.091356 8.283601 2.6912632 4.318031 -8.015843 0.78478515 -9.298271 -1.4393 5.923455 -4.971862 3.2458735 -7.5079246 1.7582389 -5.5248632 10.704721 6.4164 4.3104644 2.0725012 -2.8854852 9.397234 3.749225 -2.6043494 -4.132728 0.26251537 -3.2760592 -5.851593 8.016906 13.331771 8.362012 3.876564 -0.98361695 -3.0445464 4.7530756 10.637592 4.8674326 0.2812203 -6.7163663 1.5012729 -3.6207452 7.4168077 -1.5709095 4.8288746 6.9857745 -6.332739 -5.0802364 -9.760265 -3.0799894 6.4974637 -5.72338 -11.568158 -8.899573 -0.88340324 4.5423274 -2.050771 1.3147336 6.064403 1.9658393 3.5577497 -5.85536 -2.0074506 12.95805 -1.2517064 -10.110117 -6.1340404 -0.49898738 -5.579985 -4.9694433 -2.3412604 9.774648 -0.36404368 1.5757446 -6.709295 -1.7002195 -2.27743 7.141426 5.4906325 -1.6529796 4.13458 4.7822495 10.831638 -1.0773019 -16.948729 -7.157514 2.6924198 -6.8987365 -4.6836033 -0.83447045 0.6492034 1.3387251 -5.23426 6.4810295 2.13113 5.4402127 -1.5769491 2.160506 3.1956415 3.4548185 -3.5781593 17.25625 13.727214 0.4736603 -9.921995 3.1716313 5.190437 2.6737173 -7.98228 -4.466838 0.1113348 8.682132 -11.378073 -4.330565 -7.3032813 10.561768 1.4211085 2.2333694 -6.9850564 17.613705 -4.7281547 3.5941973 -11.568298 -4.7360096 -1.6056627 6.409024 6.2187176	UDP-alpha-D-galactose is a UDP-D-galactose in which the anomeric centre of the galactose moiety has alpha-configuration. It has a role as a mouse metabolite. It is a conjugate acid of an UDP-alpha-D-galactose(2-).
53483954	0.03250039 2.0409346 -1.2500945 -2.374458 -3.0602345 -3.1680095 -3.9260244 1.1517391 -0.5974241 1.6922522 7.3942165 -5.5570416 2.2446811 7.683259 3.0007873 -3.1583326 4.1697664 -0.5949405 -8.341141 3.0593073 -0.7788961 -3.4227767 0.17120253 -3.4414644 -2.446127 -1.0400127 1.1605383 7.5969505 -2.4645655 -3.3841944 0.38077238 -1.2567 2.2299118 3.8954368 3.5772593 4.5201297 0.94688416 1.9406903 1.7258048 -0.36206543 1.2719464 1.7231412 -1.2791922 -5.3002143 1.0307165 -1.1382295 3.5253894 -3.110752 1.4223386 1.9653692 4.826812 -1.4244442 1.1703675 3.930131 0.36587772 0.76029813 -2.3288758 -2.2009876 -0.8754517 -1.3720758 -0.5848497 -0.919663 -1.439541 2.983437 -1.570086 0.39782107 1.9064943 2.3048894 1.6267654 -0.6620621 3.1710453 -0.6472282 -3.1999917 -0.097330004 -2.0205078 -2.3406627 -5.854063 6.1729913 5.28388 5.2801404 -1.9229968 -3.1993241 0.32685 2.4555602 1.4837406 -1.4802685 -3.0423663 -2.3847847 5.5353055 -2.6495934 -2.4517367 -1.3185157 2.2454402 0.3879816 -0.20377973 0.6994317 2.3152444 0.07434558 -1.3350971 -0.21305431 0.77168167 -4.937076 -3.5861876 -1.7223564 -0.08496563 2.5081515 0.5845539 -3.9608285 2.500183 0.007597059 -2.5435212 0.01364921 -4.217914 -2.3944743 2.9760017 -1.478097 -0.4749424 1.7284979 1.8151318 4.220945 3.5543659 -0.3424061 0.48405567 -1.9955907 3.7949495 -6.7792892 5.1898985 2.5680313 -3.1537545 2.7987254 2.0343964 -0.047867596 -5.956903 1.6394147 5.635808 1.6436585 0.18464518 -0.75305665 4.571794 6.6848936 -1.1010522 -1.2317247 -2.6279256 2.9389575 5.1513004 -6.682414 -2.058189 2.365719 -2.7504723 -1.5059875 1.4575324 -1.1759772 -7.8843055 2.0390358 0.1482654 -0.041468363 1.5213728 1.2794415 2.755808 -4.655463 -4.332276 2.0144935 -0.23237026 -2.7900815 6.008087 -1.3392816 3.8903844 6.073036 -3.19047 -1.3946197 0.95847374 4.7453246 2.3486836 0.5012428 -0.3989715 -0.51891506 4.359477 2.7237158 -1.7774265 0.23573314 2.1833863 -1.1480621 -5.2254095 -1.463126 0.64519316 -0.80873954 -5.20385 2.3268058 0.46240392 0.5550535 2.6464689 1.3400447 1.9770657 -0.532667 -0.049107328 0.47505623 3.0766876 -2.5832803 1.009514 0.19182433 -0.18754226 -1.4013516 0.61146647 3.0076334 -1.5082177 -0.26077092 0.37897214 -2.361126 3.8468566 0.6482548 -1.6358516 3.31096 2.3792238 -1.0115796 2.5443704 -0.37208724 0.6730898 1.8716103 -0.28944433 -0.42643905 0.72120345 -1.0705224 -4.9140806 0.09955293 -3.0891857 0.72307235 4.2428646 -1.359544 0.36242065 -2.078808 2.5076797 6.09182 0.80191046 -2.7989752 -0.7418778 -0.7652307 -1.4201097 -0.86766833 -1.5569353 -2.2625215 0.07666881 -2.1065495 -2.0828447 -1.0738387 0.2483197 0.29634523 1.9749986 0.9131117 -2.7071702 0.7567551 0.66263497 2.4060094 2.8613253 -0.1661614 -1.9031056 -1.3895662 2.823215 -1.5742463 0.12221049 -4.650966 0.45386964 -4.0285993 -3.3897405 2.1393619 -4.028615 2.327682 0.37792107 0.9252418 0.32351175 1.574586 0.8623715 -3.038033 1.9065802 4.4665475 2.29883 -1.2633983 2.1662729 4.3318033 2.004674 -0.82535994 -7.732041 0.20356303 -3.6930754 3.9486392 2.7955694 -1.0422881 1.6124083 0.82763314 3.5402863 1.7230256 1.370579 1.0639275 3.4160278 -2.0153906 1.2310784 -2.6702797 0.12241343 0.060132943 0.5254109 2.8914542	Nigerapyrone E is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-oxobut-1-en-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a member of 2-pyranones and a methyl ketone.
70678929	-3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865874 -0.7860815 15.269951 5.729505 -0.7721553 -6.820404 -12.063298 8.233935 6.311497 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050888 -18.814167 -14.158138 -6.500392 -10.976693 2.816549 3.4184935 7.4701476 2.002883 -7.3593216 3.0551581 -2.343244 4.1032004 11.104005 21.169403 0.19313955 -6.7915707 12.531484 3.3900175 0.27957845 -14.058364 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483074 8.889223 -3.8604293 12.765241 1.8578577 18.888317 0.13692938 -4.9873266 12.330559 -4.583943 -3.1429791 5.678321 -9.356168 1.573558 6.6827936 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320816 5.235711 0.20912445 -8.515176 -20.865133 13.982514 -1.1725869 2.4864693 -11.048367 -9.360183 -7.04356 3.53196 6.7878785 -2.585921 11.884125 3.455969 9.940063 -4.138721 -1.2194479 -0.50835365 -0.6399387 4.344227 -1.9256669 -6.2689633 10.866376 4.1968827 -0.30989927 -4.569963 11.990113 -0.7918538 -17.53771 -0.6895019 11.661287 5.105915 -1.4943488 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.9877646 18.299047 -12.398084 -5.561361 6.624629 12.825766 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235925 -0.11029625 5.890707 -15.353362 20.516407 26.683117 5.5546026 6.699165 -4.3642783 19.973494 17.067009 -10.590508 0.04394277 5.3590384 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.114836 -12.43861 5.012711 0.21614583 7.206651 23.361748 12.585994 24.862488 -5.521497 -22.964384 1.2551533 -11.084052 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101134 10.698383 -3.1319087 -4.1172023 0.9727205 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.7911222 -12.452092 0.31195474 1.3533103 -4.8303947 4.3246765 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.73980033 9.830165 2.3937426 1.5452788 2.6700692 2.8579865 1.4173591 -1.901789 6.8841615 16.625664 6.6409173 -1.3276873 -2.844212 0.79358363 -0.20725214 10.266161 2.808643 -2.8236964 -9.599147 -4.775314 -6.601723 10.438602 -3.0960484 0.46708804 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474777 12.499078 -5.117874 -12.32497 -11.976737 3.8907154 5.6877527 5.9479184 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162158 13.570318 -1.0193633 -17.37516 -7.6532393 -4.46233 -1.9471716 -1.0291193 -2.8568513 10.682804 3.3170168 1.9003752 -8.680938 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934205 -18.490839 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.2441087 9.2020035 6.9119062 12.634853 -2.5598238 1.4023802 1.0362085 1.3544114 1.3557963 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369352 12.695848 -11.488305 -7.423477 -4.9910636 15.461267 4.7435985 6.320053 -7.4914584 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.5876775 10.744925 5.0460625	Beta-D-Galp-(1->4)-beta-D-Galp-(1->3)-alpha-D-GalpNAc is a linear amino trisaccharide comprised of two beta(1->4)-linked galactose residues linked beta(1->3) to N-acetyl-alpha-D-galactosamine. It is an amino trisaccharide and a galactosamine oligosaccharide.
25111665	3.0371873 5.8169913 -3.475182 -4.3410177 -3.2314405 -6.442622 -4.5331635 5.390571 3.2107017 5.0847645 7.9062834 -6.859505 -0.80423534 11.405864 4.290195 -4.0262494 12.8149605 0.91435397 -16.512789 4.490936 -5.4265194 -15.516366 -5.869026 -1.8597877 -2.7471926 1.5312439 1.5715368 11.873131 -2.984394 -8.945379 -0.81046057 -4.603583 3.153104 9.023963 8.079257 4.052432 -0.54341334 7.729091 -2.1991308 -1.273273 -1.9498844 3.0247345 7.4534874 -9.592349 -3.6011 -2.669097 3.4138844 -0.4799588 -2.0659263 6.7747207 8.275412 -3.6419482 7.32804 6.1167083 0.09611589 5.0301 -3.437973 0.54941255 -4.102672 -1.9363636 7.4099092 -3.1928132 -1.8961077 8.758685 -4.912044 -2.232085 4.719858 7.8879495 1.004716 -0.54788136 -2.6568723 0.23077723 -7.9183507 0.34516042 1.5834838 -3.7307217 -3.1239126 10.275461 8.412993 10.914517 -3.4224243 -6.7560205 0.55249107 8.046714 1.0300045 -4.083656 2.5898275 -2.386914 10.950205 -5.07261 1.8672539 -1.1671952 -2.1287043 1.4963361 -1.4901562 5.800287 2.4809809 1.0002787 -8.416843 -2.956958 -1.0057759 -8.6562805 -10.329721 -2.6175835 9.445656 3.868794 -0.12291291 -9.396131 -1.7245297 6.5358677 -9.625119 0.49858052 -0.9820766 -0.4189394 11.010357 -4.2651224 1.7177497 -2.7638648 5.416731 11.581785 5.085083 -0.75458246 -8.969207 -3.7324712 12.858982 -12.524203 11.149553 5.3470025 -3.762686 10.214016 5.8262415 1.1060413 -11.412615 6.03935 16.010582 3.371169 2.1041949 -0.10922197 8.9387665 12.64805 -1.3571872 -4.893146 -0.18636808 7.7224007 8.763365 -6.326465 -6.982136 6.7138257 -8.705739 -3.1234047 3.7210464 -1.5213388 -15.971903 1.6527796 -1.2528931 -2.0773182 9.367491 4.697388 4.9484577 -8.910361 -6.622338 0.8710988 -7.751611 -6.0509076 1.9777868 -4.104245 15.15139 7.101539 -11.832748 -6.1428165 0.64304537 5.4697094 5.098645 -3.2357018 0.0066187605 -3.723115 5.050741 4.620067 -3.8314762 3.739493 1.9712737 0.23196065 -9.309611 -0.026761554 6.1250234 -0.12761815 -10.285398 6.6250443 1.9401125 1.1260322 11.12351 3.3708005 0.09521879 -3.8382106 -1.1564783 0.26528952 8.941661 0.390872 0.09052008 -0.11678218 -0.7218225 -7.087436 3.907702 9.108612 0.25767305 2.2973676 5.706438 -3.6515381 6.1742196 4.6216464 -0.22394893 6.574923 -1.3803864 -5.176735 6.478976 0.5270065 -2.8123734 1.4344045 -1.3030139 -0.7000484 4.0166893 -9.339345 -7.2467837 -0.50119054 -7.8993487 -4.7810893 4.4009967 -1.8682241 3.0759153 -1.0352583 2.8031144 6.9037957 2.8815358 -3.9574103 -2.6440885 1.2801522 4.688671 0.98715836 -1.834506 -9.254407 1.6172267 -4.314483 -9.863637 0.87399673 -1.6234049 -4.652334 3.4298036 1.7534051 -5.3961473 -2.3239973 6.6095033 4.81772 -0.19113651 1.0308433 -3.1740658 4.008934 7.8877172 -5.550579 1.483004 -6.4717164 -4.4330754 -5.1274123 -6.2142587 6.2478657 -6.393478 -3.3823333 0.50163627 -1.1721686 4.2096615 -0.91356367 4.6417804 -0.84576035 -1.4049735 11.0146675 11.51446 -0.5177393 2.2984588 6.450076 -0.89879924 -3.0438223 -12.347962 -5.9154882 -3.546983 7.0621347 5.29777 -6.1243033 -7.24669 1.6914316 11.594338 1.9734213 5.1020417 -3.417212 17.127337 0.41869494 -1.6957577 -11.682929 6.550611 -2.600569 2.7255645 7.1062384	Platensimycin B2 is a polycyclic cage that is platensimycin with a 1,3-oxazinane ring fused onto the aromatic ring. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a benzoxazine, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
639659	1.309474 7.9169517 -0.53444356 -3.3652508 1.9746962 -8.304187 -8.2812195 3.5054793 -5.465726 4.0561695 9.960458 -6.0244126 2.7996776 4.5025144 3.4768345 -2.3163898 -0.39194715 1.087428 -6.18439 4.6014476 -5.365757 -1.8948979 0.037517868 -6.3103876 -1.7264202 -1.73105 0.6226592 6.5161185 -2.3822687 -4.175688 -2.3792934 -2.0441844 1.967852 0.40999746 1.0168422 4.311512 3.9377449 2.5741372 0.68158525 1.3373774 -2.6332266 0.747345 2.005175 -2.227165 -0.77442884 -0.7552893 7.3085957 -3.6157994 -2.8696108 -0.9532832 7.4624615 0.4191342 0.8142971 2.1021552 -2.4827604 -2.7122219 -2.1714225 -3.1865416 -3.7394257 0.98467433 0.0815974 1.8536078 -0.78066534 0.100901574 0.7524614 4.208656 -0.596714 0.04356472 -0.25331292 -0.85541546 0.5780237 -0.23046568 -1.0112964 1.7590182 -2.226063 -3.2942944 -3.8316774 5.901621 6.7431707 4.6185493 2.7691593 -4.1651244 0.30635405 -0.73514795 -1.8271364 -2.9474683 -1.1805676 -2.4830248 4.965487 -0.46278405 -0.18154734 -5.760409 1.0814476 0.93721557 -0.58041537 -0.47688255 1.5417799 -2.3310394 -7.246704 0.47350776 -2.0700037 -1.0657845 -2.7036548 -1.5386646 0.032189846 1.3951093 1.0676644 -5.9098473 4.1384296 -0.31290615 -3.4856594 -3.8524375 -3.9301383 -3.024988 3.8804197 -2.6535902 0.7844523 2.1790485 0.41787398 4.903627 2.6252964 -1.8076899 -3.5717266 -3.9730227 8.354478 -5.354718 2.941819 5.3207364 -0.14836873 -0.08058547 1.7154864 -2.0932252 -5.847962 0.4131889 1.5677466 3.5513914 -1.5457044 -9.056405 0.5827612 3.5968163 1.454086 1.8402647 0.40558624 3.218745 9.208215 -5.198192 -0.9317138 3.7818778 -3.4994538 0.55613315 7.466661 -5.5603824 -8.411297 0.38949728 0.10029143 0.31422296 0.37030423 -0.73971635 0.97632766 -4.76992 -1.3731297 0.015427367 -2.5844252 -1.3855114 5.739589 -0.61437124 7.124196 4.667804 -3.9887109 -4.59597 0.9618782 0.78000265 5.077096 -1.8448105 3.9258204 -2.420116 6.926356 -1.1481967 -5.6559243 1.0649899 6.2833204 -0.66169065 -6.4035873 -2.9514923 1.305639 1.5068058 -7.621084 1.2475165 -2.5274873 -1.5000021 6.709897 -0.24933572 -0.45249674 -2.701266 -5.586421 -0.44092458 5.517248 -0.15382093 -0.23455611 0.066149786 -0.48374215 -7.936196 2.16012 2.4318037 1.6060905 -0.029438838 1.7266417 -3.9211624 6.6032906 2.8345232 -2.1372485 6.913155 2.4274352 1.6371981 4.0078015 -0.8413643 -1.2261822 0.00866656 -1.251987 -3.4745088 2.218496 -5.70757 -7.1377573 -3.5676498 -4.146737 1.0529225 7.973546 -3.2660065 1.6045529 -3.446462 1.8698465 9.732717 3.39379 -1.0595949 -2.0255427 -1.2870144 -5.408139 0.72450626 0.6759565 -0.85571563 0.38117397 -4.6629443 -2.1358442 0.4372743 0.0028973278 -0.8861778 2.4493878 0.45559472 -5.3425417 3.9720197 0.022866167 7.2269826 4.651595 -2.8477569 -5.0306063 -2.0384943 4.750817 -3.6496024 -0.3517035 -7.105627 0.4089586 -3.5569122 -4.9372144 1.8667907 -5.867324 -1.0147524 -0.7410826 1.3181753 1.7484001 4.309228 1.8120664 -1.3519671 2.8840294 6.9724326 7.5089335 -3.2090335 5.325118 5.777408 2.182192 -0.54677606 -7.5250382 -5.3700795 -4.4266467 6.3462534 3.2725813 -2.0404217 4.6965804 -1.0312357 2.7255576 1.2928905 2.4049575 3.108148 3.6502922 -1.98393 4.423512 -1.5918331 1.1488947 0.54125553 1.4851421 3.9011	(E)-4-nitrostilbene is a stilbenoid with a structure of (E)-stilbene substituted at one of the C-4 positions by a nitro group. It has a role as a mutagen.
90659899	7.0075836 23.844744 5.88225 -10.373451 6.832486 -26.771273 -4.9604177 17.12872 1.3323789 17.02353 19.498737 -17.634285 0.40875173 8.627178 6.1718183 -10.327201 9.282381 3.763195 -38.95971 14.715643 -20.358082 -18.490309 -19.24794 -23.363966 -18.601307 11.839423 5.1280527 24.412033 -10.388514 -16.92271 0.37206152 -3.0720475 2.511817 18.533337 26.403452 11.746578 1.8373574 26.637138 -0.97383964 6.58183 -11.975648 -5.853451 -5.8509336 -8.621964 -25.062994 1.660971 6.334964 2.587154 -3.623759 13.731528 24.080885 2.6837177 16.704647 14.355173 20.01357 -10.090045 1.9484875 -0.28184444 -7.1632056 -16.038044 3.8308914 -18.321426 10.974191 24.294018 -1.9840914 -0.9203713 5.7244253 1.1343304 7.9419227 -0.98601687 2.2634475 6.321758 -22.860085 12.011222 -1.7033938 4.145445 -18.671814 15.013119 7.637867 6.9644036 -11.806244 -9.518088 0.40956566 14.38125 3.1518383 -2.2965362 12.853953 7.324869 23.704832 -15.659229 -3.0881968 1.2844377 13.336283 1.7867451 -6.615182 -2.4168372 14.201017 -2.1364367 8.212531 7.448967 13.183591 11.415099 -15.777882 -2.4454951 -6.402741 1.7023 2.285508 1.7335526 11.607167 26.643368 -20.867922 -1.0363257 -18.242193 -5.2670274 13.670182 -2.9638152 -6.694507 5.75565 16.660767 20.616024 25.905466 0.90763056 -25.951756 0.32651564 15.503006 -32.907455 33.277657 22.74973 -6.388518 26.449587 19.920591 -4.8722286 -19.909826 20.892056 31.992384 -2.369152 10.690321 1.073859 35.341034 17.873968 -5.5971017 -4.2575474 6.841556 19.716711 33.59717 -32.81311 -10.813275 33.405396 -30.407518 4.2640944 17.56246 -0.9533408 -28.94312 6.1382785 -10.682449 8.58569 21.859646 27.11337 34.279095 -13.276456 -21.400225 3.8586578 -24.699791 -13.650815 14.533711 -9.471748 32.421284 18.574274 -17.701487 2.6411192 8.399352 16.122679 11.920476 -5.430227 0.42274737 -5.782419 32.68356 11.4750805 -9.317533 -9.55671 1.4943153 -1.6819998 -9.607185 -1.4545845 20.253225 4.4195747 -2.9127307 -5.260642 6.003309 3.3451953 16.883972 19.544855 2.4636402 -5.3880253 -4.0581975 11.335067 5.0989227 0.506802 1.530002 -0.1857431 -10.425137 -9.941008 14.951539 17.015156 5.300328 -2.0132935 2.4547632 -5.559691 12.675898 11.796885 1.779689 6.094383 4.44147 -4.0128865 2.6176734 9.389302 -7.9148498 5.9616833 18.303446 -4.923457 -6.3622494 -2.9482996 -11.889827 11.554212 -28.009754 -7.672635 -10.720138 1.6232979 -1.6303875 2.5353103 1.3541602 13.137802 -9.222705 -7.8258286 -0.4666812 1.9064885 25.113266 -4.4966316 -7.897694 -6.9662156 4.2055717 -2.1611433 -0.19534157 -7.0302463 13.093267 1.5832988 1.1770926 -9.988208 -6.5415325 6.787954 19.721329 7.592628 4.6657443 2.6788332 0.11611381 4.5901194 10.13867 -25.115845 -11.693168 -6.362947 -1.8504432 -13.591049 -6.154811 -4.862503 9.173838 -3.550438 12.327301 -1.0543059 14.401911 -8.767415 -4.6153126 4.3421583 12.743521 -0.9797555 21.465742 16.011171 -5.3146987 -14.457176 5.278032 -1.5466621 -2.9891515 -4.156614 -10.41739 -0.5092461 18.081705 -6.2527175 0.4890381 -8.406757 14.443986 0.5632446 17.432705 -3.2429364 18.201157 -5.5029955 5.8032603 -19.370502 1.4089757 8.6587515 8.76828 9.622361	(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-18-hydroxyoctadecadienoic acid. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA(4-).
21606142	6.6228385 10.296348 3.3118148 -3.1302297 -5.926792 -19.796768 -3.642064 -2.5168314 14.7747135 13.750573 10.77707 -14.150395 -12.52983 22.232351 9.929051 -1.8999155 22.758854 -10.589169 -29.107206 15.927707 -8.714141 -27.618637 -20.240936 -1.9211211 -18.607101 6.5150046 0.4551845 22.962212 0.668076 -14.22191 5.297307 1.9024191 -0.8428395 14.569298 28.560928 -1.3636833 -6.026593 14.721722 -5.2913995 -0.08009714 -18.75952 9.640806 20.536137 -3.5189633 -5.3549824 -0.79001784 -0.048911892 5.1117835 -4.869697 21.47523 13.663536 -12.007316 13.255422 1.0044327 13.920761 14.237301 -3.664907 19.82298 -4.4347687 -2.3650475 14.266175 -16.440382 -4.7438293 23.332914 -11.486954 -6.157959 5.8267813 7.412417 1.4727437 -11.550499 -7.995947 3.7294912 -17.533876 0.44621643 7.5373573 -10.865669 -11.485702 24.166122 3.3770816 8.7028675 -10.499414 -8.259327 -5.2555194 12.842633 8.299431 -7.7359595 10.306566 -5.023641 19.172596 -6.2550106 6.079943 -2.7668684 -6.849007 5.4975624 -0.81678605 3.1444378 5.6575356 8.093425 -9.818116 -7.51598 8.759848 -15.188834 -17.154352 2.939665 13.451022 12.733166 -9.587372 -12.191558 -3.2974572 15.026618 -16.17802 14.034822 7.8823752 -3.8521798 21.52623 -14.623623 -3.317892 0.3322373 15.963023 18.275454 12.128252 9.486893 -14.57471 -5.609142 17.805748 -30.890345 23.641823 9.140886 -14.18006 16.092094 -0.0862104 4.8402653 -22.137545 14.805363 28.946154 11.324303 8.729465 1.0226467 25.755379 20.774517 -16.185028 1.0649337 6.5538306 9.07965 20.049055 -16.279398 -17.006363 18.682257 -14.409065 1.929404 -0.84871083 0.3503516 -15.389795 6.128819 8.341689 4.508974 20.006033 15.113788 26.224058 -8.846308 -19.1721 3.896067 -13.664825 -3.8728442 -12.4351845 -0.321327 35.519276 8.413641 -16.246252 -5.6673274 10.58782 16.949503 6.2094593 -1.3240947 -6.138347 -2.417544 7.2912393 17.850904 -5.2552752 1.8492858 -16.233187 8.031756 -18.143173 -0.9146586 8.907563 -2.5633292 -6.0025935 -4.449002 4.8736105 0.021024048 16.250275 10.474814 7.4851356 -3.5623393 7.1338525 6.874849 11.291012 -2.0270727 4.586999 5.530395 4.6822615 4.157055 11.518771 22.642296 8.853763 5.234424 6.8079553 -0.6900548 4.0453258 14.735281 2.820265 -3.5493026 -17.627314 -12.9277315 0.737232 7.6928134 -0.9457519 -3.6736517 6.36064 -0.44531727 5.8234725 -7.820254 -8.013852 6.225396 -2.313271 -21.659664 -11.866184 6.7956557 7.38198 14.132889 -1.6192224 4.0025806 8.113262 -5.1460786 1.0213223 5.5708237 14.450248 -0.98133403 -15.587303 -20.395178 -9.882777 -0.5412349 -7.9924917 2.1393576 -2.3822973 -1.1719846 -0.4107061 3.5254543 -7.8932085 -9.46411 3.7371461 4.934309 -9.08319 4.4522934 7.388461 19.693548 5.998269 -18.27532 -1.263297 1.8778541 -18.38098 -2.1820285 -5.8600364 -0.7458525 -3.44587 -11.622507 10.62259 2.949787 14.680363 -6.445906 1.9640428 0.035380863 -4.5035896 16.25004 21.071653 10.614461 -4.970221 -2.0216427 1.8579379 -3.2964227 -12.871452 -7.07508 1.1736039 -0.25380114 6.630318 -14.200946 -20.398996 -2.8916612 22.322477 8.711116 11.737543 -6.397452 31.49837 5.6589923 -3.1261475 -28.075224 -0.75930095 -8.410957 10.152577 11.913975	Acutoside A is a pentacyclic triterpenoid that is oleanolic acid substituted by a 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl moiety at position O-3. A natural product found in Luffa acutangula and Viola hondoensis. It has a role as a metabolite. It is a disaccharide derivative, a glycoside, a pentacyclic triterpenoid and a monocarboxylic acid. It derives from an oleanolic acid.
69659	2.3846836 2.897077 1.3062327 -2.5235512 1.1692619 -2.307469 -2.3422022 2.6617284 -1.9795554 2.4365695 4.564324 -3.965096 0.61142874 -1.2493865 -0.49909735 -1.8997482 -1.6785169 1.3040066 -3.1863456 0.07387704 -3.2109816 -2.302626 -0.24595284 -4.4598346 -1.8730869 1.7718064 -0.4577489 2.295772 -2.497223 -2.520326 -0.59472835 -2.5299523 -0.5037395 1.9559978 1.9982697 2.7240934 -2.159649 5.6041203 -0.2615451 3.228795 -1.6467241 -4.3252068 -0.37297195 0.019789726 -2.6118023 1.3386803 0.6783711 0.11173676 -1.3487693 1.3163738 3.6428785 0.549814 2.3049417 2.9832866 1.7263163 -2.865602 1.5466759 -0.78763324 -1.264154 -0.56154346 0.4393739 -3.496723 0.5495261 3.1279106 2.9158807 1.027927 0.7564617 -0.029204369 0.78395325 -0.5234005 -0.04321383 -2.8570793 -1.0222744 2.1463716 -0.8505968 -1.3762176 0.34865913 1.9426501 2.545077 -0.5679947 -2.1643717 -2.0785687 -0.9934054 2.6227295 1.1159611 -1.4793077 0.61667705 1.6313888 3.903851 -0.50297284 1.0920981 2.8536963 1.2184192 -0.4120909 -0.7615402 0.40453386 2.0000515 -1.3710663 1.885967 2.5922377 1.1597054 2.416859 -1.5815315 0.13009235 -4.2067475 1.6082777 1.1915512 -0.44339603 2.2103684 2.6859107 -3.6584625 1.6567038 -2.077026 -0.14482626 0.25610834 0.17058721 -2.4997292 0.5559268 2.064197 3.2691145 5.167944 0.80543333 -3.1560721 -2.5650203 2.1747372 -4.333682 3.0801358 3.8028123 0.6278691 1.8816639 2.558068 -3.9916117 -1.8294882 2.2684097 0.7813053 0.064079665 2.9048288 -0.9604622 4.95613 -0.15363108 -0.837497 0.317598 -0.37903088 1.9696156 4.678716 -3.9739568 -1.4332103 5.735088 -1.746189 0.4889878 0.9456195 -0.3786927 -1.9459498 -0.59744555 -0.9767898 1.1803955 2.1082463 3.1094213 4.068454 1.119105 -3.7058806 0.9453777 -3.178193 -1.8816172 2.9959912 -0.4322361 2.509093 3.9865885 -3.4091063 1.1174347 2.9280274 3.9954152 -0.09099353 -0.8804774 0.5658237 0.08735041 6.7150426 2.7722838 -4.194712 -3.8918946 0.21583854 0.9603007 -2.398587 -0.24578136 1.7938648 2.2161596 -1.8732375 1.0893599 1.995815 2.6564233 1.3282025 5.748783 -1.7645007 -0.32538956 -2.6766825 0.23381598 0.5774264 1.9255233 1.1864165 0.530138 -3.732156 -1.4640448 1.9228543 2.3343532 0.21168011 -2.5207753 0.7706615 -0.32769495 0.42387772 1.8543186 -3.1041126 0.44535866 1.6869086 -1.7372584 0.3886044 -1.4894528 -2.0632203 -1.3300289 1.5696143 -1.2935133 -1.0583354 1.6671122 -2.285073 0.90867645 -5.3677115 -0.24857156 1.1906873 -2.104914 -1.4812587 0.5261424 -0.30206215 1.8249915 -0.89344996 -0.8247401 1.2567773 0.790462 2.2991204 0.7913757 -0.5623074 0.93486667 0.7703166 -1.9338155 0.5709975 -0.07688373 1.5047731 0.90135694 3.175497 -0.22112297 -2.6303003 3.170917 1.2589395 1.2460663 1.3998566 -0.3579531 -1.0700004 -2.315846 2.6440895 -3.4674249 -1.7753334 -3.4334645 2.3279371 -1.779341 0.06272262 -1.2765931 1.7800997 -0.47366047 0.1519852 -1.3656995 3.9119155 0.41034886 -0.47738165 -1.007263 2.3157477 2.3940198 2.146971 2.1177113 0.6808748 -1.405654 3.2651272 -1.4287964 -2.6199338 -1.0995836 -2.0613868 -0.38907066 4.3311443 0.99626803 0.96277815 -0.7688049 1.7522455 2.0726013 5.218287 1.9672027 2.155958 -1.6443684 3.2411652 -2.3054745 1.1214805 -0.079168856 1.7643609 1.5912849	1-nitroheptane is a primary nitroalkane that is heptane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a heptane.
86290205	-8.044321 45.482674 -25.012512 -41.201275 16.952183 -61.672398 -34.70822 30.998795 -44.248043 35.15833 23.986164 -72.70383 -2.1262982 -22.821795 -14.253296 -33.156395 3.9912298 6.7884564 -68.816086 28.361784 -60.640892 -36.20525 -44.592655 -71.26793 -24.56281 47.2392 36.60133 46.325184 -37.888885 -60.10205 -3.6361666 -24.919884 4.636888 63.8441 39.939564 23.757504 -26.081575 30.896748 -9.5048065 54.063843 -22.870811 -14.639613 -15.71192 2.1526344 -79.10155 -12.075382 1.9300283 22.531286 -16.920855 46.44944 33.191833 12.45934 19.464941 30.58916 25.693933 -16.099308 29.081345 2.2507298 -15.227332 -27.609388 7.2462845 -13.477125 44.010353 30.006283 -36.194195 12.035948 37.35482 38.47305 -5.831047 1.6588697 6.673571 49.68168 -68.007195 -10.779143 -14.513161 -21.383856 -44.61535 15.918194 34.533337 62.421734 -47.685078 -52.240032 -29.26002 71.98672 36.276245 -21.493847 18.044018 26.688223 68.56696 -22.114624 -7.2971187 5.3578362 -7.698397 38.933125 -24.01353 19.925602 -4.893747 -22.103037 -23.436983 23.383886 10.153036 4.331467 -56.669365 -18.105404 38.69883 -16.409538 -5.267653 -13.327235 -9.531726 90.00056 -55.21061 -30.970224 -55.95855 10.97559 50.874332 -34.85361 30.593641 29.05337 18.61507 71.19065 37.800068 -16.136768 -53.654507 -4.949766 45.242306 -81.24311 101.923706 66.295715 5.6968946 65.006256 97.71135 -23.887938 -58.169044 73.988846 71.42133 -17.461557 -0.08014199 -4.1854167 91.13425 33.56676 -15.687434 -38.030514 26.950212 67.90658 76.41277 -61.5589 -28.016031 68.23117 -72.124306 2.1014943 26.628048 6.304115 -44.15904 13.135615 -16.86903 -18.832678 81.736046 32.860874 65.05332 -51.040874 -73.05763 -2.8575335 -70.915504 -47.446037 36.530544 -57.266415 86.979744 48.073853 -45.2207 -14.616855 -36.726192 34.39185 31.589102 -6.923371 5.9988403 -37.240147 64.14037 82.72115 -80.12602 -71.10869 49.162098 -11.354764 -33.27864 3.19716 61.788647 4.425665 -10.3634405 14.402176 37.302605 37.15122 80.12907 59.967964 13.807897 -22.185436 -47.652634 24.129387 27.1425 28.579502 17.521784 -4.5975556 -19.23692 -62.601154 29.087175 54.948685 -4.4862514 -8.656779 36.256153 11.9297695 18.19028 36.329903 14.640646 21.273628 25.161459 -20.59405 49.38641 34.255833 -43.714775 -9.313752 -0.26104754 0.22883002 32.611862 -15.842882 -41.146805 6.7583475 -88.970795 -9.296507 -18.837164 -6.0927734 -43.48745 26.539927 -19.078745 12.334893 -51.618057 -21.219965 17.415684 23.417994 51.906563 1.7513006 11.18188 1.6798884 37.867607 -14.563289 -22.880096 -3.2434282 4.172167 -32.32954 19.683548 -7.386912 -22.758133 33.741177 95.395515 25.996555 -6.155527 39.9809 -35.3894 27.470108 66.93824 -62.40611 7.934012 -32.301796 2.4909956 -57.537674 -42.21917 -1.7010068 -1.5137804 1.8878992 26.299383 38.585464 65.5416 -10.222296 -28.462084 -4.72681 18.954672 42.132496 57.577915 -24.283792 -4.8903093 -5.373328 -23.455824 -31.071775 -52.18865 -20.797306 -19.824772 9.765653 63.85161 -24.927164 -7.6323943 10.889571 47.21142 -16.422478 62.074192 -30.11935 55.32639 -13.630245 -5.0081687 -65.8463 32.79579 3.7369435 34.4315 34.653545	CIGB-300 is a synthetic 25-membered heterodetic cyclic peptide consisting of a 14-membered linear component attached to an 11-membered cyclic portion. A CK2 inhibitor with potential antineoplastic activity. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an angiogenesis modulating agent. It is a heterodetic cyclic peptide and a polypeptide.
10037813	3.5792296 4.2543325 -0.18311316 -4.0942245 -1.7362616 -3.5923917 -3.6412077 3.1842127 -4.176807 3.6637404 4.317189 -5.9888988 1.2682996 -0.25954625 -0.7023164 -2.531951 1.1254923 1.5571642 -3.8916504 1.9982839 -5.416712 -2.7440631 -3.4441566 -6.9422674 -2.3344245 2.8752625 1.0593483 6.235517 -3.7346892 -4.74786 0.164035 -3.2273102 -0.62967545 4.771638 3.8209672 1.8069887 -0.5299834 5.2035656 -1.3163046 4.9227076 -2.7166839 -2.2939968 3.12317 -0.8381529 -4.9592867 -0.08482435 0.61454225 -0.7344565 -1.8275644 1.9271505 5.8717895 0.21581033 2.213091 1.9255922 1.8371526 -0.8229067 1.3872191 -1.3474107 -1.0277901 -1.39315 0.7125909 -5.647119 0.4608549 7.7127643 -0.13320822 1.4606131 -0.06935221 1.0130901 1.0781305 0.4851391 -0.7677127 2.336793 -4.0784492 0.30305776 -0.7301743 -1.3673339 -0.81203914 2.7452083 1.7765111 3.1418586 -4.105581 -2.0900164 0.2778049 5.7788486 2.3070815 -3.9583676 1.5433941 0.2575899 8.224828 -3.3734114 1.025086 1.7276448 0.80611306 2.0004942 -1.7858131 2.6858478 0.021784343 -0.8152917 -1.3374782 1.9779525 1.7208288 -0.23850533 -3.7018838 -0.6430628 -1.721872 0.59408 -0.79736125 -1.5076677 -1.2447984 5.5194597 -1.644685 -0.1567477 -4.346069 0.60778356 2.5256448 -1.0153605 0.4886252 2.5599532 4.19261 4.7796683 3.2548728 0.76914215 -3.389588 0.3932137 2.279413 -7.2289457 7.018673 6.145879 1.7306198 3.5878725 7.35501 -1.194202 -6.270047 4.0021653 5.0365844 -0.30575216 2.067289 2.3158848 7.3784323 1.2820917 -2.0731177 0.6450099 0.47942165 3.528018 5.2734556 -7.669676 -2.9875877 5.15949 -2.7815602 1.6677028 0.5357632 -1.2237931 -4.3912215 0.96794534 -1.5197711 0.1710205 3.5474758 4.8338466 6.3093643 -2.0071776 -5.930392 0.43905398 -4.3484454 -4.617305 1.166971 -2.884798 5.582228 4.536085 -4.7558064 1.6575879 -0.40485552 3.877756 0.5449634 1.9513547 -0.7933054 -1.0012872 4.6555567 5.0270433 -6.085306 -6.316786 2.6419804 1.2911046 -3.527443 1.1894512 4.859834 0.7772234 -3.262612 2.3502707 0.94317085 4.939395 4.0139747 6.0372386 0.6583157 -1.785669 -1.36915 -0.3114555 2.3286695 2.5864594 1.8654902 1.2685957 -1.1761606 -2.1578848 2.355915 3.728491 0.34897983 -1.3560234 2.893434 0.27080047 1.6695479 3.8107135 -0.18365574 -0.8558167 2.3082273 -2.404243 2.061295 0.51356465 -4.0423374 -2.198115 2.9839022 -1.6001256 1.2917422 1.0433042 -3.5275273 0.25394583 -8.886625 0.43403047 -2.7746944 0.49541196 -4.143396 3.4580836 0.9646069 1.765264 -2.7839768 -3.4570978 3.0484524 1.7268498 3.8853436 -0.19619478 -0.94934994 -0.7791033 -0.6784557 -1.9124482 -0.46516007 -0.36373147 -1.2138404 -1.4221023 1.0760264 0.03177213 -4.318689 0.8076316 5.3403473 1.4628718 1.0765945 1.4697151 0.30852196 0.6044637 4.262577 -3.248953 -1.6048764 -2.7233317 -0.7116626 -2.6643674 -3.4641626 -1.5775849 0.63782823 -0.37337607 0.24540022 -2.7364995 4.31632 -1.4689031 -1.6733133 -1.5901235 0.36862934 2.8716505 2.712325 0.248326 -1.1443673 -1.2899643 -0.24096107 -2.5291495 -4.2734537 0.17099363 -2.2079883 0.342364 4.6486454 -0.026444957 -0.51072603 -0.19870375 1.8032454 1.6847357 5.1543875 0.80660707 5.1798773 -2.1836188 0.08593927 -6.2882586 2.2768292 -1.3255796 1.222078 3.1818614	1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 2-methyl-3-oxodecanoyl group at the nitrogen atom. Isolated from Penicillium citrinum and Penicillium brevicompactum, it exhibits antifungal activity. It has a role as an antifungal agent and a Penicillium metabolite. It is a member of pyrroles, a ketone and a monocarboxylic acid amide.
56927739	-1.6824621 3.9312184 1.3061559 -4.7960854 -5.6051035 -10.3296 0.44107145 -0.59434927 2.4160666 3.0420885 4.1418257 -2.2375515 -2.7612486 -1.2651987 0.09222284 -0.8830311 2.630513 -4.2604427 -9.8273535 5.381711 -4.7400684 -12.1309 -7.0639696 -2.845306 -3.7558374 1.0150573 4.961958 5.430108 -0.03767266 -5.7532725 2.2005699 -5.7768745 0.34450197 6.2264752 7.092342 3.7396789 -2.1100035 4.656551 0.041333064 3.8918238 -4.129504 4.503362 1.9660058 -0.8469872 -3.0204928 -0.029572504 0.101934716 3.60769 -3.9511533 8.09865 6.903022 -1.5421506 4.1185546 3.7816007 6.2815914 2.6958563 1.2888052 7.704021 -1.2983693 -2.061895 5.103992 -4.3241353 3.3526673 6.3510113 -6.17165 0.9931935 6.9249954 2.7036388 0.51957524 -2.6267536 0.48193064 3.8147953 -10.295597 -1.4724658 -0.97450113 -1.9747657 -7.947021 3.0198474 2.041225 4.0360537 -8.458672 -5.0346212 -3.2591782 4.670449 5.342917 -5.691825 2.4257593 1.2836585 6.290778 0.5365456 -0.5115849 0.06477953 -1.4665033 5.500575 -3.0940003 4.1157966 4.5135236 0.4186858 -3.7114356 -2.2598262 6.074302 -2.4875433 -6.6761026 -3.1279233 3.80204 -1.2427694 -5.7468767 -0.5585867 -0.9091007 5.945897 -4.6908226 -1.3322443 -1.7425575 0.8161152 8.642746 -4.2554502 -0.9212734 4.8361855 4.5714436 4.8827367 1.0743136 1.2486224 -4.0699434 -1.3993037 5.421844 -8.161148 8.962511 8.654041 -4.890084 4.742879 2.0372972 5.3344193 -12.66135 8.978048 10.26746 -0.874045 0.20183626 -0.9401519 14.587441 6.096594 -1.1291374 -2.8908901 -1.2833657 5.5708575 8.261004 -10.643955 -3.4517155 7.591423 -3.969118 -1.6911836 -1.5037019 2.8992877 -7.6778975 3.8109515 3.771515 -0.041090127 8.986329 4.860935 8.469442 -4.06117 -10.443458 -1.0263454 -5.193279 -3.062471 0.5478078 -3.9591932 12.129397 4.8839645 -8.871675 -0.3290168 1.7321109 6.58773 4.4990764 0.22757158 -2.8973513 -1.3210064 10.971961 11.943066 -3.6798675 -5.0431557 -1.8760188 -1.0968037 -6.8698864 4.9419823 1.662251 0.74880886 -2.7254243 0.72939044 3.14473 2.4144552 6.2544546 4.695248 3.2381837 -1.6001213 1.1427028 2.4982452 6.5342555 2.178164 2.721081 0.42670456 -1.7763083 0.7071358 2.6310194 8.014439 0.9995419 -0.6431492 5.4458375 0.4119591 2.6389034 3.8319967 3.576504 -2.091511 -2.847425 -1.1468778 1.9008875 4.3919497 -3.6411877 -1.7347835 2.90914 1.8813281 1.2578429 2.2288783 -4.101352 5.496939 -6.0185633 -1.8341421 -2.9319353 5.560778 -3.2277818 5.675778 -0.37618333 1.8374459 -2.9094803 -0.66017187 3.149832 0.1952334 2.0910027 -0.34406483 -6.6265836 -5.3050222 1.6410499 2.694327 -1.7244391 -2.0505452 3.941689 -2.5946379 -0.92190695 -0.6635727 -4.5172553 -1.3515763 5.78734 1.6422784 -1.8754649 5.0510597 -0.078327194 2.1096315 2.965106 -3.2062354 0.727417 1.550124 -2.058013 -4.250902 -0.45140022 -0.045340497 0.21286428 -0.46309638 3.2633932 3.4838514 7.6327524 -4.369076 1.1962056 -0.15897267 -0.0059705693 4.096018 7.0184717 3.5166812 -0.36207044 -0.709301 -0.057006925 2.6276915 -4.161861 2.1182437 2.2083616 2.6845527 5.244775 -4.639261 -4.392926 1.1504833 5.7271633 1.1699537 9.774605 -6.3647547 10.880522 -4.759149 -3.1568415 -12.765641 -2.3876896 -1.9032351 6.5565176 3.584533	Pseudaminate is a monocarboxylic acid anion arising from deprotonation of the carboxy group of pseudaminic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a pseudaminic acid.
13381	1.6807318 1.6274363 0.75149196 -2.9323971 -0.15523648 0.20093873 -2.1962166 2.7034001 -3.496845 3.1806827 2.819012 -2.8574963 1.6790154 0.14694536 -0.7330583 -1.3757409 1.528178 1.2997801 -3.121674 -0.32104594 -2.4450736 -0.61188185 -0.34758508 -5.251239 -1.4916921 1.545331 0.121294886 3.934865 -2.630149 -2.1651492 0.37833837 -1.8885406 -1.2250001 2.5990849 3.583779 1.9175589 -1.8877848 6.0254726 -1.2303653 2.5950546 -0.5022774 -4.667682 0.41813472 -0.3901069 -2.9659104 -0.4591164 -1.0338712 0.5528789 -0.3446953 2.6618562 2.7789848 0.8632116 2.9737463 2.8575497 1.036014 -2.0374084 0.43080628 0.36637524 0.42806613 -1.0426501 -0.5861132 -4.0156684 -0.30125087 6.963352 3.4056842 0.45650178 -0.57239157 -1.8300439 2.4996715 -1.2968237 0.42433512 -1.3802886 -1.8016236 2.3673527 -0.5208642 0.5832772 -1.0101476 3.3298974 1.4506476 0.8587049 -2.7865777 0.10996202 0.6190884 3.7944016 0.72844267 0.009305187 0.5841512 0.42229342 5.1297092 -2.5773137 0.51928675 4.0641065 2.535275 -0.23508961 0.41060936 -0.89548075 0.48400897 -0.7184145 2.7753623 2.9574738 2.397064 1.6742961 -2.2582803 0.1983307 -4.3565044 2.9131048 1.179654 0.14643586 1.7307028 3.2918684 -1.6778108 1.6514944 -4.1863346 -1.0643404 -1.3287114 -0.51815546 -1.6790881 1.0022533 3.1506805 3.9177186 4.4476733 1.6692183 -1.6285756 -0.5305624 1.5552206 -5.8723435 1.6139493 2.9020224 0.16644646 1.877329 4.023567 -4.269847 -2.608724 1.7471945 2.5359735 -1.4777603 1.7798262 1.0764626 5.524102 0.4308535 -3.2957637 0.49362212 0.18666525 1.7776835 4.099201 -5.7879815 -2.2582421 4.4906273 -4.502852 1.2748125 -0.3745106 -0.00033897161 -3.6570883 2.3871162 -0.6986778 0.551486 0.8289881 5.2186103 6.5841417 -0.5121209 -3.6930594 1.7282114 -2.1387668 -3.1209517 2.749988 1.2288642 1.2507193 4.014752 -1.4009608 3.21525 1.5073647 3.3790944 -1.5591782 -0.34692422 -0.9147607 -0.09524461 5.8381467 1.3647342 -4.034516 -4.0358987 0.83303845 0.97760916 -0.6834238 0.6279078 4.432865 1.139175 -2.4941103 -0.4336131 2.0451393 3.0675707 1.406096 5.3072205 -1.5813342 -0.29087418 -0.0049638413 1.3859614 1.4219548 2.4098244 3.1666691 1.3777043 -2.58667 -0.551822 1.9704047 1.2878762 -0.6833677 -3.496406 0.18086849 -1.0844631 -0.1819754 0.4594195 -2.3727946 0.7837206 2.0949445 -4.3188105 0.76681626 -1.4217515 -1.9681683 -2.1793942 3.5528305 -1.5289638 -1.4594442 4.0224366 -1.845237 2.9180324 -8.328625 1.8772874 -2.3247595 -0.49187946 -2.725634 2.2421544 -0.071639664 -0.26025435 -0.13117158 -2.7522988 1.053449 0.33338785 4.6344585 -0.30474934 -1.8426752 -0.5616729 -0.326792 -0.9790895 2.9449725 -1.543171 0.68600047 1.8554751 1.203855 -1.3779644 -1.8840812 3.5328758 1.9492671 0.029984787 -0.17797342 0.30094713 1.9389958 -1.7455968 3.0422888 -3.4579055 -2.9423137 -2.227817 0.8904172 -1.4087887 -1.7998871 -3.3632956 1.1061916 0.57105654 1.2498745 -2.650238 3.465587 -0.10016559 -2.833327 -2.390511 0.39835948 1.163543 -0.7021656 3.0426245 -0.6739305 0.8500317 3.7886117 -2.74353 -4.1207557 -0.69350904 -2.5248675 -0.43839654 3.137165 1.0553218 0.078996465 -1.7671409 2.8243139 3.0127418 3.1903448 1.5075212 3.3434653 0.8028642 1.6186296 -2.1872535 2.2862134 0.21191686 0.45871228 2.7073882	1-decene is an alkene that is octadecane containing one double bond at position 1. It has a role as a metabolite.
13854967	4.253028 3.4617662 1.5840087 -2.9325724 -2.9590373 -0.37926167 -2.1827135 -0.36853522 0.54402393 6.365264 6.705042 -6.3595557 -3.3306003 6.6991005 1.3263719 -0.88061213 8.981937 -1.2990149 -6.56521 2.0992978 -2.025999 -8.028053 -6.678366 0.22337744 -5.7782326 3.6927752 -0.3969608 10.300514 -1.0640588 -5.65919 2.0475185 0.54195386 -2.1567607 3.8403718 8.949604 -0.69319344 -2.9113436 4.9580803 -3.58863 -0.37044135 -4.727163 1.2312411 9.278527 -3.4636824 -2.3384457 1.2649477 0.029978901 0.8670472 -1.142161 3.9301212 2.2168612 -4.1827555 2.2716346 -0.02902019 0.5033684 6.8478284 -1.2716125 6.4345617 -1.4567128 -1.1971376 5.3032584 -5.7881384 -1.0046104 10.368041 -1.6180568 -3.6601856 1.3882523 2.6398652 1.084647 -3.195039 -4.548052 0.28789234 -5.0810556 -1.0459299 3.8440418 -2.7630203 1.641743 9.365781 1.8755879 2.320687 -2.2241282 -1.5480005 -1.5307937 5.7664027 1.876276 -2.6170647 3.0745046 -3.1099653 9.687761 -3.5623431 3.5756965 -0.39534876 -2.3911881 0.38551894 -0.53374183 4.6720448 -1.2988633 3.515839 -2.9074397 -0.25661793 1.8196067 -6.744141 -5.3077126 1.4640112 3.2247193 4.5889664 -3.434913 -4.863896 -1.8254324 7.2097807 -5.4569902 4.518066 1.4376065 -2.4893134 6.9760585 -4.229616 0.037077513 -1.8988281 2.117429 7.7099094 2.3399096 4.3012166 -4.154615 -0.37430155 5.156795 -8.256156 6.461925 1.74863 -1.6615862 6.251698 0.56493795 -0.23301682 -7.362345 2.5424962 6.987696 3.7259877 3.890523 2.7233603 9.723415 5.3669915 -5.6634593 0.55319375 0.9655589 3.2106187 0.95053136 -6.037274 -7.08163 5.495239 -3.0464556 0.74347484 -3.5846262 -0.00861527 -5.282171 1.8202121 2.3727217 0.43803707 4.332973 4.7464547 7.389004 -3.4659014 -4.211351 1.1505046 -5.0650716 -3.4844952 -6.474278 1.1986667 8.470256 2.427219 -4.303521 -1.1014909 2.023481 5.4511914 0.26192504 -0.20644188 -4.069752 -1.5812546 -0.5294326 5.5642667 -2.9467883 -0.25402564 -5.09899 1.9644674 -6.5687284 0.6435792 4.0439925 -0.19296207 -1.5806859 1.3569281 0.60349363 0.9002031 4.9471245 5.5153475 1.9429445 -3.2633064 3.101622 1.6485693 5.6689286 -0.6333151 1.5540037 2.9961019 1.8615518 1.9138639 4.4430785 7.8349123 3.065564 1.5653417 3.2946284 0.7770399 1.4708798 4.553928 0.20303713 -1.3041625 -3.945997 -7.4927206 2.4620361 -0.6076964 -0.008235395 -2.045188 2.1629665 2.2470546 3.512015 -3.0343678 -3.4552376 0.79260314 -1.2687421 -6.1857157 -2.8611684 1.8184245 1.2645396 4.5514297 -1.5017735 -1.1199644 1.5702542 -1.7394617 -0.18780138 1.516758 3.4498668 -0.42347032 -3.1860147 -7.6646338 -3.0048037 -0.19841114 -4.6853876 1.5525235 -3.2379386 -0.85836184 -1.3604312 4.3628798 -2.5730162 -2.3710628 2.4653761 0.6341771 -1.6343539 1.7691005 1.6411624 4.4757543 3.5524747 -4.527142 0.4212714 -1.2431136 -6.7447567 -0.57145536 -3.7769258 0.37200642 -1.1879123 -2.8408313 2.8769314 -1.363628 4.766457 -2.7819185 0.049712732 -1.183984 -2.4208336 6.3959146 5.5806427 2.04285 -2.070588 0.085581005 -1.9094143 -4.057971 -7.3125277 -3.1526659 -1.608383 -0.7752136 1.5442395 -5.118417 -7.818102 -0.30067796 9.016066 4.920845 3.512445 -1.7084231 9.659365 3.0606673 -3.1616983 -9.994711 1.1164254 -1.6345385 3.1982496 6.0723615	13,14,15,16-tetranorlabdane-8alpha,12,18-triol is a diterpenoid that is 13,14,15,16-tetranorlabdane substituted by hydroxy grousp at positions 8, 12 and 18. It has been isolated from the aerial parts of Crassocephalum mannii and has been shown to exhibit COX-1 and COX-2 activity. It has a role as a plant metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a tertiary alcohol, a diterpenoid and a triol.
9793848	-0.72365934 1.3535842 -1.9066845 -1.0358615 -1.1012765 -2.5484931 0.3637022 1.1497346 -2.4390156 1.6782331 1.8290884 -3.816463 1.1228361 -1.1604079 -0.45643672 -1.3069267 -0.675345 -1.0052601 -4.9858327 2.7067754 -2.54094 -1.9327382 -1.8027756 -2.3544803 -1.1019168 1.2860783 0.07469927 1.0131848 -2.003994 -3.5482829 -1.6228054 -0.40984148 1.0039794 3.4169784 0.97316104 1.8969498 -2.0482974 1.9134371 1.6619189 2.87851 -1.2487539 -0.1185915 -0.4920596 1.3189983 -3.2929533 0.50085986 0.95860356 -0.6942223 -2.7703965 1.0707593 2.2919981 0.679289 0.03125666 1.6960583 2.3603125 0.6983387 -0.35002548 0.05267185 -0.33937877 -1.2248136 -0.20669822 -2.619196 1.98821 3.4695368 -3.2891488 2.3120205 1.4514351 1.4635962 -1.3116072 1.2720033 1.7288704 1.8880537 -2.4976146 -0.34686834 -1.6230565 -0.5751205 -1.5165418 -0.22332485 0.14127329 2.7259917 -2.8307033 -1.2589003 -0.5150048 2.559886 0.8765155 -1.764502 -0.7149428 1.7523972 1.324856 0.30327207 -0.6236543 0.61093366 -0.8175954 2.1725583 -0.9615015 0.5590488 0.8639364 -2.1782718 -1.2402397 0.6363249 1.1567034 1.5715228 -1.241767 -0.84402966 0.113671176 -1.2336287 -0.06671685 0.7804696 -1.2657686 1.2743702 -1.4211972 -0.7849313 -2.3510273 0.18685383 -1.3043013 -0.17920879 0.8402421 0.6671313 0.9566849 2.054278 -0.5669692 -0.35670796 -2.2672231 -1.2141302 0.48092893 -0.78035045 3.2297862 2.7758262 -0.5123891 -0.03780943 3.338458 0.04826428 -1.4471402 2.123324 1.6431825 -1.3585343 -0.6101987 -0.3092997 3.8779712 0.14391318 -0.36062077 0.5560158 0.902544 2.195341 5.074967 -2.5782063 -2.3335881 3.0243697 -1.7854862 0.44697312 1.3495035 -0.7585817 -1.6363324 0.44430834 0.17872074 0.9014517 2.0382066 1.7207508 1.0961121 -1.082603 -2.4722717 0.31833294 -1.2436597 -0.9466082 0.48228157 -3.402037 4.7092395 2.297264 -1.0981268 -0.49225467 -1.0195416 0.7017282 1.1847427 0.0152881 0.1628334 -0.38248938 5.9225335 1.4890404 -2.4903717 -3.2381244 1.7986658 -0.9118305 -2.4928157 -0.12574975 2.152127 3.117137 -2.2231748 -0.7343427 2.0229945 0.81933707 3.497705 2.5710533 1.7284636 -2.3762481 -1.8400313 1.184495 0.88563526 0.78294814 1.4598777 -1.8111815 -2.807688 -2.333527 1.0184683 1.4046997 0.34217733 -0.25815013 1.2457819 -0.6463511 2.1657765 0.57152015 -0.17274368 1.8867909 1.0134338 0.5085323 2.5493293 1.2586527 -2.4474459 0.5528347 1.6856728 0.68385285 -0.7938056 0.35811976 -1.0873461 1.754802 -5.0683527 0.5943954 -1.3322139 -0.6013912 -2.1876373 1.5754551 0.83326715 2.7135034 -1.6873511 -1.0778401 0.2366398 1.3883551 0.64038396 -0.26947096 -0.45163995 -1.040311 1.0426865 -1.3896632 -0.17456904 -0.070581466 -0.67454773 -2.0045092 1.1325893 -1.5846554 -2.1765225 0.9783849 2.405086 1.1996909 0.029845417 1.5281469 -1.2008007 0.7019305 2.4670374 -2.6848173 0.44943535 0.1634388 0.7031553 -2.386104 -1.2146372 -0.57567114 0.83022124 -0.18154642 3.0948071 1.0773938 3.1073227 -0.70156384 -1.8379891 0.12604499 1.8384498 2.7606237 2.8128257 -0.80434895 -0.044019345 0.31445998 -0.14097431 -1.6987429 -2.3740299 -1.686708 -0.33213523 0.6900504 3.4276567 -1.03297 0.84148186 1.13125 1.9118725 0.6827812 4.33829 -1.7201186 1.8582263 -1.7737339 0.36579305 -1.7081989 0.60414606 1.4302868 2.6895754 0.33957574	S-nitroso-L-cysteine is an L-cysteine derivative in which the sulfur atom carries a nitroso substituent. A cell-permeable low-molecular-weight nitrosothiol and nitric oxide donor. It has a role as a vasodilator agent, a platelet aggregation inhibitor and a hematologic agent. It is a L-cysteine derivative and a nitrosothio compound.
11388892	-12.147056 8.6461 -13.669948 2.1048763 -5.5925694 -13.812682 -10.208524 2.374469 -5.1106324 7.036949 2.8541365 -21.713644 -2.6274815 19.056168 -1.8865798 -3.7410016 7.7024446 5.541024 -21.767073 5.605025 -14.585624 -6.5178123 -9.048714 -13.059078 -5.045173 0.61191094 -1.9312322 21.970526 -9.92221 -15.194678 -2.1554902 -11.085252 3.0437183 9.953927 9.494489 6.309192 0.2247521 -3.7434547 -12.539909 2.1794991 -0.96719635 4.96205 3.0820913 -9.023002 -17.799866 -13.051437 12.167035 4.131563 6.7894344 8.441404 12.56315 -5.040185 6.988125 7.941855 -9.67171 -3.6046531 -2.5779722 -7.066462 -10.285298 -2.7099407 -1.8062587 0.54795545 -0.6347768 15.583398 -5.419574 -0.9078273 8.798718 12.105862 0.66493034 1.9500177 -7.049033 10.084359 -13.3327465 -5.44437 4.0900064 -9.851941 -10.32299 21.52129 13.715194 19.788177 5.3984246 -8.685491 4.190913 15.380236 -3.7223244 -3.3779733 13.522407 -7.8231316 24.903244 -14.744958 -2.9116106 -11.132406 1.7356194 1.5966258 -8.198602 15.59582 -2.4196618 6.319016 -11.693572 -1.9081763 -8.289294 -9.998067 -17.991434 -1.2526113 18.458328 4.0863113 5.118148 -11.805514 -5.104296 19.869677 -7.4872894 -15.546723 -20.198498 -9.84414 19.86823 -8.83959 11.299851 3.494519 9.471902 16.748882 0.009826835 -1.0470419 -18.742334 -1.2979054 22.06548 -23.889313 25.198637 13.705604 4.7088532 13.502851 21.456434 -10.037793 -20.505314 11.287251 22.21436 4.939682 5.3292117 -1.025238 9.299244 16.71808 -7.2511916 -4.6270337 -2.050324 13.950664 26.156694 -7.545406 -7.201765 12.173169 -15.606947 -2.474085 13.79227 -12.137807 -40.773067 4.6988764 -1.5961113 -9.05108 16.640934 4.218913 11.221589 -19.809254 -8.506649 5.0260444 -27.390589 -8.162174 4.422269 -10.190168 30.579487 14.549176 -12.157682 -16.660627 -3.8524802 10.76312 18.092503 -3.7886581 0.2696095 -18.643732 8.858405 17.736273 -18.976828 1.4314061 10.146431 0.7643565 -11.248301 -9.467254 15.809642 -10.09608 -9.956726 18.833473 4.6491446 2.3654637 19.773203 3.6770287 4.092308 -9.162215 -6.5938315 3.4379334 6.6096363 5.0173473 1.000124 4.848294 1.9016448 -21.508732 7.161305 14.024068 3.7195494 7.255593 8.999374 -14.311084 5.3945556 4.297184 9.256727 7.7174697 6.8078327 1.3775176 11.692694 6.65173 -0.6559183 2.89147 -9.434031 -4.727009 12.406376 -30.455126 -12.987959 -6.754427 -26.218956 -6.6631713 8.219402 -9.206397 -7.487357 -4.7076316 3.5243332 14.49959 5.6938972 -2.0446396 -0.85903496 -4.0659995 4.2986817 -0.45400527 2.816804 -5.083202 -1.9025911 -13.1915865 -9.437282 2.6803877 -1.3433068 -10.142948 5.138578 1.0138637 -9.755798 0.86467886 20.65358 16.386732 -0.975289 0.79969335 -14.068961 7.919259 13.081245 -14.26163 -0.76799357 -9.248921 -6.1530924 -9.781293 -24.912624 1.9687809 -17.281826 -1.3137431 -2.2493145 3.8270943 8.481536 10.642363 6.7753468 -17.41706 -6.0470195 21.028336 22.298407 -12.595948 7.2745757 12.2443 -8.825701 -14.719101 -31.971216 -12.729233 -18.414585 16.095839 16.162271 -9.776698 -2.5188293 3.4274285 22.044485 2.4216027 2.8009045 -5.7765107 28.910196 -8.4124365 -0.43666273 -16.660164 7.2791476 -2.0603392 -3.4171834 12.088066	Scytalidamide B is a homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
10469492	5.1347218 4.5875773 -1.5289888 -3.0005162 -3.2780473 0.15214115 -4.2928767 0.6088049 -1.7642584 7.6634994 7.650242 -7.276264 -0.4889869 8.909408 1.7037894 -1.464898 10.85944 -1.3012918 -6.8279276 0.5295624 -1.7100625 -6.52549 -6.50342 -1.7448534 -5.7612844 2.7901883 0.40661585 13.678107 -0.960136 -4.8562317 1.1859087 0.8975987 -1.5724525 3.6943204 9.368744 -1.0129231 -1.9097191 3.1867151 -2.2349477 -0.64483297 -2.5816243 -0.15348627 9.07748 -4.3407683 -3.614961 -0.87585646 0.1354824 -0.27553806 -0.85156626 3.2546117 4.038814 -3.8561778 3.6953492 2.4747388 1.5336256 6.1929293 -1.0486954 4.686474 -0.78860897 -1.4254986 5.6718273 -5.3445177 -2.346621 10.112056 -1.7389659 -1.5794442 2.2401733 2.339921 3.540138 -3.2282803 -1.8315946 1.4473121 -5.8652267 -1.9186418 3.356681 -2.953667 -0.65874016 8.142785 3.6647065 1.5969357 -3.5673182 -1.0283184 -1.8935654 6.8198056 2.8513386 -2.1222444 2.3854156 -4.8134465 9.906302 -3.9938953 2.4025514 0.9150794 -0.8122792 1.5690936 -1.1618774 3.54342 -0.06389308 2.3458734 -2.8168643 -1.0492204 2.68643 -8.023382 -5.92047 0.42685944 1.5224124 5.3833814 -4.4834666 -5.2999926 -0.44643945 7.164781 -4.6785064 4.12326 -0.9991636 -1.7205069 3.6179292 -5.141604 -1.3403738 -2.465199 5.0675654 8.620097 2.8611772 3.5456827 -0.3427986 -0.5028305 5.2911496 -9.470218 6.871205 1.8697354 -1.288476 7.2595983 1.3288151 -0.87487185 -8.804581 2.5274043 7.281578 2.5824099 2.6407754 4.0329595 10.556827 6.645908 -5.9842706 -0.8025638 1.2839415 6.0085917 1.65383 -8.529687 -5.5095696 5.092726 -6.131412 0.824012 -6.0277166 -0.67438465 -8.588678 3.436335 4.1069803 -2.5499806 3.9735506 7.0183144 8.440603 -5.0804906 -5.167514 3.1646433 -4.3681235 -5.572075 -6.5076575 0.85819423 5.2948503 3.9466336 -3.4345891 -1.5889941 -0.4911022 5.581108 -0.8668231 0.90887845 -3.9425511 -3.3349314 -0.081238836 6.237256 -2.236681 0.4665234 -1.7329632 2.7728944 -5.4015903 -0.62980926 6.4789324 -0.76040584 -4.7802477 1.0558153 1.6819946 2.3261898 5.930046 6.784374 3.4720263 -4.8900394 1.0151756 1.6578487 5.9008794 -1.0946993 2.3801394 3.827472 2.5183847 0.7862278 4.864565 6.890637 0.7310833 -0.041707605 3.5243719 -1.7760913 1.7792125 3.5220263 -0.8600145 0.9362037 -2.7659967 -7.4613667 3.713457 -0.49568343 1.1165555 -4.14621 2.826452 1.6899613 5.0056386 -0.3115503 -4.8291836 0.5839717 -4.455589 -3.7240376 -3.200269 0.74051446 -0.38014042 4.880487 -1.0434947 -0.5967222 1.6894073 -4.663427 1.7324159 2.799705 4.5483546 -2.1253488 -2.1906085 -9.193118 -3.5315397 0.14628935 -3.969029 0.0036246479 -5.267312 -0.24031943 0.04092309 4.1672096 -2.3734374 -0.33304656 2.331598 2.6254954 -1.9748973 1.1747317 1.6290048 5.1610174 5.9533157 -5.516185 -0.41306794 -2.8616388 -6.561658 -1.6109645 -5.050449 -1.0332538 -4.196193 -0.90308124 2.9471855 -0.37078774 5.1385117 -2.0044596 -2.7380288 -0.72688115 -0.8794548 6.7688885 2.964976 0.4155452 -1.5009501 1.5542309 -1.1328033 -5.280528 -10.530999 -0.603304 -3.2660115 -1.06413 0.8620045 -4.775702 -8.056674 -1.1316413 9.107616 4.35432 3.8688738 -0.026837945 9.242951 5.2549825 -2.6411011 -9.6830015 2.2362201 -1.3684704 0.9003629 6.1987066	Syn-copalol is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has a role as a metabolite. It is a labdane diterpenoid and a primary alcohol.
5460391	1.7378161 1.8744304 0.7123991 -2.7476015 -1.6340404 -4.2319036 -1.751852 1.4548324 -1.8713084 2.1344926 4.1041307 -2.2637937 1.9048028 -2.0142984 -0.5718109 -2.823061 1.0961268 -0.5019146 -3.4256465 1.7511132 -1.3261234 -2.5983484 -0.9201947 -3.3666925 -1.8007325 0.84481287 2.5420294 3.9017868 -1.9352086 -3.0739784 -1.6475165 -1.7300514 0.012911532 2.3686588 3.2347722 1.0851349 0.25283802 1.5415115 1.3558176 3.0799499 -0.9241451 0.2835896 -0.2638112 -0.9524783 -1.8162339 1.1693048 -0.58651984 -0.574757 -1.8471063 -0.013872683 2.8790562 0.35106128 -0.03688086 1.7039024 0.5984114 0.377779 -0.3719684 -0.057479024 -0.652871 -0.85034424 0.7053613 0.26299137 0.2727111 0.7138852 -1.6487263 1.649095 1.738785 1.2957647 1.5302424 -1.1839125 2.7579203 1.7903868 -3.7233608 -1.1142993 -2.492205 -1.314671 -3.3261943 0.42438942 1.3055788 2.9906197 -2.1744099 -2.5967643 -2.0233984 1.875877 1.551427 -1.0566888 -3.0021615 0.82235736 0.41617373 0.3511552 -0.9467306 0.6938519 -0.1285082 2.0584216 -1.5074477 -0.37329102 0.5404464 -1.7533393 -1.9130813 0.018578362 2.3485425 -0.9970115 -1.531351 -1.033031 -0.87353826 0.004012797 0.037377074 -1.804891 0.46982384 0.91661274 -0.271712 -0.55534345 -3.0168598 -0.96211374 2.719084 -0.480951 0.18943696 1.791088 1.0845839 2.006332 2.2240458 -1.9314466 0.7175175 -1.135236 0.48720556 -2.7623563 2.9540093 2.7249582 -0.6044886 0.60946107 1.4212129 -1.7717993 -3.0028188 2.0307627 1.4087536 0.15790486 0.42937854 -0.7660452 4.1006894 1.6139905 1.3544232 -0.4624588 0.009617396 1.6216054 2.2941656 -4.1337852 -1.3751191 2.6743443 -0.14659393 -0.5293337 -0.53193897 0.4327854 -1.0752485 -0.88287795 1.0336194 -0.14639184 0.80430937 1.0087011 2.076717 -1.4243696 -3.348796 1.130502 1.1469196 -1.7301586 1.481463 -2.3897943 2.477099 2.8559196 -2.1391213 -0.29568475 -1.1213437 2.8951244 0.826291 1.0785952 0.17587775 -0.5829291 1.9357783 1.7594347 -0.095052615 -2.1243167 1.8947861 -1.5610429 -2.9945133 -0.15767506 0.36255997 -0.6666851 -2.7895293 0.42255452 -0.08825059 1.2030472 3.241764 2.5898752 1.2659589 0.107543066 -1.3233244 1.9320718 3.6924648 -0.040051788 1.0940655 0.05128546 -2.1517804 -0.5482194 0.6422532 1.9934232 -1.0109975 -1.5503178 1.7522148 0.22798187 1.8706015 0.4506279 -0.70584035 0.7579088 1.0570201 -1.0595759 2.5020652 -0.58938134 -1.2111518 -2.1000535 0.8158056 0.8872859 0.92248917 1.9968112 -2.982371 1.6100434 -2.4155731 1.627437 -0.49718344 -0.21226838 -1.642052 1.1648461 -0.124311455 1.6941409 -1.7861015 -0.8305346 0.09842536 -0.32191074 1.6752894 -2.4088871 -1.1726615 -1.0679904 0.9026768 0.40016583 -1.0798461 -0.6836595 0.39386576 -0.67230207 -0.4033857 1.5204065 -0.7861371 0.8164344 2.1939178 0.7356838 -1.262964 1.204877 -0.3232743 0.5396547 2.368348 -1.7069304 0.7368319 -2.3294332 0.88686824 -2.1697116 -0.6472061 -1.1309342 -0.39956588 1.6483738 1.9522002 1.5773158 1.3874913 -1.3267194 -1.2787834 -0.060144633 2.444726 2.5327027 -0.8507935 0.7520936 0.9018007 0.46246067 -0.92856055 -0.14511509 -2.4148116 1.3194408 -0.65401006 -1.0667999 -0.14831018 0.22608572 0.9372743 -0.4025978 0.21692637 0.10523482 2.7279916 0.042074807 -0.30424085 -0.53368276 -0.31117538 -1.3976592 0.2879593 0.31524533 1.7490752 2.0454504	Maleamate is a monocarboxylic acid anion that is the conjugate base of maleamic acid. It is a conjugate base of a maleamic acid.
8491	1.0558518 4.780256 -1.4900376 -2.3873875 0.9774731 -3.930217 -5.0562925 2.1333537 -0.5142376 0.71667486 5.939145 -4.484302 0.36748332 3.5776083 1.0958052 -0.5182651 -0.061927557 -0.55255085 -5.5281672 2.8373232 -3.6046271 -3.2978768 0.4147006 -2.8420715 -1.0685586 -0.27992555 -0.9111532 3.365261 -0.7693291 -2.785319 -1.7076457 -1.6278474 2.800116 2.4347918 -0.38330364 4.394473 0.57226586 2.5377645 0.37540185 0.65645754 -1.7151438 -0.60569817 1.1668718 -2.561736 -0.45953888 0.13851887 4.988735 -3.2173445 -1.379602 0.95304406 4.030223 -0.9794316 2.589541 2.7632287 0.65307426 -0.119259566 -0.9501805 -2.437164 -4.010273 0.5790477 0.6250564 0.8168843 0.16291688 -0.21635994 -0.55807406 1.8623961 1.5498731 3.1290455 -0.57521117 0.99509764 1.1341586 0.3089508 0.72932833 -0.23252544 -1.3880181 -2.2927556 -1.1276999 2.4561427 6.718316 1.8419211 0.99381745 -3.7564402 -0.45990273 -0.53222364 0.22842838 -2.1339092 -0.6244327 0.6039051 3.1977081 0.2808222 -0.7804117 -1.6954422 0.037884712 1.4840772 -0.5301251 2.0775144 1.1357517 -0.20568132 -3.2373557 0.61099577 -0.9529384 -1.5190928 -2.9372783 -1.0768371 0.026218332 -0.19802988 0.11119093 -3.492307 2.6676717 0.3820692 -3.7732375 -2.0074081 -1.1622146 -1.2507782 1.7873152 -1.7581065 -0.37908116 0.26875395 -0.5155415 2.49258 2.4758887 -1.5236197 -3.3431327 -4.24701 3.7896123 -2.2940834 2.8740041 2.039853 -0.34650686 0.6518088 0.041245244 -2.2691493 -4.218846 2.1101382 1.5269383 2.4821858 1.0158591 -3.6207051 2.8710353 2.4495335 1.564397 -0.7535438 -1.4762619 1.3795661 5.488075 -3.7940984 -0.6760646 4.4704385 -2.4740002 -0.053804807 3.1842058 -2.103221 -4.715498 -1.1784973 1.0314736 0.28495687 2.8582656 0.30530924 -1.7565477 -1.8938718 -1.0194261 -0.31492847 -4.00512 -0.46174875 1.9904841 -2.3697624 5.1068544 3.4790401 -3.6268828 -2.7010624 0.70668626 0.6427532 4.1769667 -3.0895529 3.098097 -2.1570277 5.1494017 0.87491906 -2.1532142 1.2959126 2.566715 0.80801094 -3.3594909 -1.8361299 1.2040648 1.4241948 -4.71062 2.356789 -0.71498156 -0.32255208 4.08315 1.4149876 -1.2082644 -1.9676118 -5.4606285 -1.5255387 1.0380329 -2.0914009 -1.4396803 -0.96105087 -1.124169 -4.782982 2.2583976 1.6216587 0.47829083 0.24965262 -0.17247778 -1.7575904 3.0895925 2.2914808 -3.0529623 4.399125 0.5859069 2.4312072 1.7130926 -1.2915478 -0.862098 0.589545 -1.495031 -1.2524756 1.9090645 -3.9692256 -3.7984433 -2.0038028 -1.5966909 -0.8627497 6.6611567 -4.8109317 1.51168 -3.9227896 1.9244094 6.177653 1.7532895 -0.34701264 -0.55504525 0.36467192 -2.3825474 1.6680458 0.8500384 1.5422081 1.4325374 -4.157914 -1.8521235 1.5934615 -0.6102549 -1.5064367 4.1277313 1.0678934 -3.7610748 1.7091666 -0.71585244 4.551407 4.0053687 -2.653572 -4.086903 -2.182487 2.6790538 -1.9523635 0.98016286 -4.9520564 1.1970646 -0.7243641 -0.958003 2.8881297 -3.9787967 -1.1695755 -1.1199151 0.8628522 0.64684904 2.8417168 1.8294437 -0.51460546 2.5658333 4.6626635 6.3206377 -3.93107 3.819012 2.6354554 0.7772348 -0.22745588 -5.385126 -3.5528226 -2.8751466 3.1033442 2.0457366 -0.91103405 1.7500302 -0.49070626 1.6482252 -0.55660033 2.7573352 2.6195424 2.1542764 -3.9166834 3.815495 -0.46820632 0.22025234 1.2047209 0.1329293 1.5597187	2-chloro-4-nitrotoluene is a nitrotoluene that is p-nitrotoluene in which one of the hydrogens that is ortho to the methyl group has been replaced by a chlorine. A pale yellow crystalline compound that is insoluble in water but dissolves in most organic solvents, it is used in the manufacture of dyes. It is a member of monochlorobenzenes and a nitrotoluene.
7438	2.8168235 2.6460786 -1.7333993 -2.201606 -2.314908 -1.1579512 -3.8524919 1.1189394 0.5419216 5.2103953 0.46476704 -1.2439387 0.8958015 6.5853186 1.5730795 0.56029534 4.6759715 -2.3560214 -3.3695645 2.7704537 -1.8903031 -4.906517 -5.1691036 -2.26464 -3.390821 0.06807761 1.7351121 6.0174894 0.08613911 -2.0615187 -0.10842342 0.73751426 -0.5964757 2.0797184 4.4036207 -0.28190953 -0.22470057 2.5904512 -2.0534093 -0.37910664 -1.3224505 1.6854663 5.553966 0.70790935 0.32738045 -2.0729551 0.8693298 -1.3667955 -0.38748795 3.3038957 3.5113406 -3.6519396 3.0673547 -0.27753794 2.9860923 1.3076115 -0.52418876 1.9463623 -0.11281517 0.23542432 2.7130442 -1.4331506 -1.8996973 4.8236146 -1.6453581 0.1630981 -0.34674606 1.2765906 0.97147304 -0.93344015 0.7423484 2.9970117 -3.1985624 -0.89237434 0.4721236 -2.1453767 -3.6521876 2.6130512 2.4465876 1.3409495 -3.0819228 -0.8852765 1.3993394 2.8304353 1.1587917 -2.2821276 2.4035883 -2.537449 5.1648583 -1.7958375 -0.615953 1.3066381 0.16264616 2.4864392 -1.3357534 0.61969835 1.2164502 -0.46557525 -1.4793086 -1.3360628 1.7845372 -4.1160746 -4.3869305 -0.7109778 2.67153 0.8709031 -3.0986805 -2.491975 -0.059010357 2.1551218 -2.5231562 0.5250218 0.28729928 0.5512168 1.8630273 -3.805108 0.61094964 -0.06290657 3.102378 2.7720318 1.5493007 0.5099374 -0.6204654 -1.2382293 2.043324 -5.2635317 3.8097572 0.38576698 -2.1731503 3.1191504 2.1403823 1.4795431 -5.7057757 2.520686 4.961137 1.1563528 1.0427992 1.0929986 4.496369 4.558489 -2.526991 -0.3947318 -1.0335599 2.4611886 2.5816917 -4.5298734 -1.2127392 2.0927224 -4.8975415 1.626083 -1.3649704 -0.4820895 -4.0746593 1.6121278 2.5621285 -1.7812538 3.0576456 3.9062016 2.4955215 -2.1107306 -3.762529 1.0580455 -2.0676124 -2.5133476 -3.0522342 -0.4988339 1.802276 2.23297 -2.9291494 -0.8950504 -0.3584485 1.2882456 0.8730786 1.0816057 -0.5029498 -1.1706036 1.2231327 4.2876034 0.93465537 1.6668639 0.75855744 1.9923561 -1.6351303 -0.8874744 1.8928361 -1.8632464 -3.5850275 -0.4168768 0.5424493 0.6486634 2.8906682 2.806149 1.0038868 -1.1046422 -0.35001236 0.6369978 1.7196742 -0.49352816 1.1614542 2.2960188 0.8717341 -1.9769197 2.3540714 3.2878351 -0.4153411 0.32871756 1.0724727 -1.3535764 1.6828833 3.3210557 1.0712898 1.5475056 -2.3627796 -1.4624368 0.14010675 1.5592285 -0.26424825 -0.7862853 0.5543568 -1.5237386 1.1272777 0.084153414 -1.2202742 1.3341395 -2.0002608 -2.47583 -1.093021 0.96400654 0.16500661 0.85369885 0.07864 0.42926487 3.1004932 -2.9614525 1.6299055 1.9101396 1.1285263 -0.21805 0.011336839 -3.4187806 -1.1051092 -0.09516972 -0.90801364 -0.72226477 -1.5916733 -0.49703512 -0.13175815 0.8745408 -0.59859484 -2.6027899 0.24948287 2.1564915 -0.41513753 0.56811875 1.2568337 2.356374 2.707963 -3.530482 0.73579276 0.2860927 -3.2178965 -0.17999732 -2.8880758 -1.9961829 -4.297706 -0.26758724 1.3924335 -0.33438385 0.6571422 0.13426507 -1.9726965 0.4086355 -0.64945877 2.4193819 1.1168606 -3.4401758 0.19770575 0.46953216 0.4675403 -1.4333446 -5.071218 -0.66666365 -1.1046375 0.34368375 0.04523015 -5.073237 -3.3404005 -0.41295803 2.4889827 1.623819 0.28899425 -0.69807374 5.0564685 1.6686064 -2.1654105 -5.791754 1.9051849 -0.3292294 0.022688428 2.9154718	Carveol is a limonene monoterpenoid that is cyclohex-2-en-1-ol substituted by a methyl group at position 2 and a prop-1-en-2-yl group at position 5. It has a role as a volatile oil component and a plant metabolite.
522251	0.45526904 2.5135784 -2.189162 -3.276208 -0.25360388 -1.6337061 -3.7713912 1.4614831 0.2874039 -0.2456992 5.72652 -4.3555574 1.405262 4.6525383 2.0919824 -1.3413408 2.776146 -2.1072218 -7.4612045 3.7461927 -1.8562485 -3.4197552 0.097840816 -2.509319 -0.6737589 -0.30254254 0.462797 4.705038 -0.91109586 -4.6901937 0.68541735 -1.2175364 2.8690484 5.8066034 0.104869485 5.4397497 0.7325149 3.3646984 0.7561393 -0.08944595 -0.9705039 2.4082637 0.7599302 -5.131087 0.32788837 -1.6065416 4.8590717 -3.2827108 1.2870295 3.8816109 4.0067887 -1.5544859 2.6334496 3.1687865 2.110722 0.98134154 -0.8434074 -1.9019916 -2.5552073 -0.19116251 -0.40262464 0.53952825 0.65415335 1.6203414 -2.7161899 1.183233 0.7634579 2.5523267 -0.204847 1.6571379 1.8129259 2.7475796 -2.5747552 -1.173123 -2.2666805 -0.40117884 -3.9086452 2.1718488 6.3205814 5.3483024 -0.07273898 -2.102261 0.16928157 1.7766194 0.26622736 -1.9572004 -0.97944295 0.043609723 4.5983744 -1.1284615 -3.0446332 -0.6661223 -0.07094092 3.1739655 0.91307217 2.579776 1.5111557 1.7453063 -2.0484674 0.84554356 0.37725985 -4.8842106 -4.0181427 -0.8732505 0.9801024 -0.20741132 -0.64330643 -5.074258 1.421596 2.0610647 -2.2691467 -1.9409035 -2.6554065 -1.2833714 2.5412912 -1.9181533 2.7654486 2.09396 -1.1095558 2.3178139 2.3176513 -1.3081893 -1.6353163 -2.6702116 3.6503704 -5.1989665 5.0767646 0.95281875 -0.47855493 2.657214 2.5359259 -0.104687735 -6.2184296 3.6161122 3.6748238 2.019921 -0.12965812 -0.5775256 4.629745 5.1310506 -1.3478059 -2.2850597 -3.1106784 0.2238908 5.113421 -7.069531 -1.8903608 2.8177166 -4.108173 0.54611015 1.960225 -0.8233336 -6.863594 1.1947068 0.7040079 0.03514716 3.1073713 0.52480644 -0.4473728 -4.1770372 -2.839651 -1.0703092 -4.900105 -1.7315 3.0815957 -2.603808 5.1215014 5.602219 -3.337954 -1.1751418 -0.54464716 0.8611605 4.7493315 -0.77421045 1.3341982 -2.5746791 3.9732997 3.1871793 -2.3433275 -0.45920518 2.9761598 1.0493375 -1.8220563 0.042930495 1.8528993 0.17983261 -4.9911222 2.7208261 -1.2241939 1.3360585 3.591041 0.10698181 -0.4409081 -1.4334382 -2.2580874 -1.991451 0.3418644 -2.3711767 0.00229723 -0.90016395 0.20522746 -3.4734092 2.0513945 2.3270452 -1.5390313 -0.0149726495 -0.9795524 -0.1834032 2.8119364 2.121307 -2.4270282 3.7877145 1.2784798 1.1845081 2.4074242 0.6917623 -2.1786346 2.7293937 -0.4916937 -0.40301257 2.2185783 -3.595855 -4.9395723 -0.909697 -3.4511833 -0.91330653 5.228607 -2.499031 0.23670913 -2.2809293 2.8456192 6.713188 -0.88084817 -2.2519286 -1.3126376 1.348876 -0.55053174 0.781412 -0.41582975 1.5491025 1.9703071 -2.013107 0.0017822385 0.11871225 -1.7387171 -2.196068 2.7944055 0.95616627 -3.568105 1.1654072 -0.4666819 3.883189 3.5917983 -1.6891172 -3.2861245 -0.7281611 1.516056 -0.8302641 1.5819745 -3.6501975 0.94065726 -0.5062219 -2.6175158 1.7314856 -4.776729 0.5311391 -1.2498583 0.27195293 0.05035901 2.2670228 1.482341 -2.4619112 1.6826708 4.161161 4.900753 -6.3397202 2.0304615 3.5848553 0.17787239 -0.102069974 -6.1915836 -3.721743 -3.2353947 3.7811737 2.9511342 -1.1016666 2.5327263 0.59608954 3.092191 -0.914591 2.35989 1.3754245 3.4392838 -4.44357 0.838377 -3.2521567 -0.59691346 2.3784888 -0.85998607 2.2967422	Carbanolate is a carbamate ester that is phenyl methylcarbamate which is substituted by a chloro group at position 2 and by methyl groups at positions 4 and 5, respectively. It is an insecticide used in the the control of poultry ectoparasites. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an acaricide. It is a member of monochlorobenzenes and a carbamate ester.
86289438	-12.025421 15.232377 -12.844152 -2.9032755 0.20089981 -25.826746 -11.24368 3.329784 -3.8217 2.0450373 8.6869135 -25.011982 -1.1371664 15.864499 6.6171093 1.6324658 5.3444605 2.8641331 -32.149506 10.412538 -18.17827 -20.91529 -3.3462586 -19.693018 -2.2161806 11.415944 -0.5525561 21.903605 -5.9486036 -12.347781 -2.8854575 -13.646062 17.412302 21.895609 7.3782096 12.87099 -5.164158 2.0413048 -4.2106113 1.3257468 -8.056424 1.2805691 -3.7617962 -15.708571 -5.73873 -12.155367 17.228104 -1.3476164 1.8685788 19.478065 14.190536 -3.8951776 17.154957 12.958171 6.54701 4.93425 -14.629515 -6.234708 -11.996119 -5.6167927 -3.424814 -1.083358 -1.9072926 9.051081 -7.785904 -1.4947346 15.471404 19.085863 -5.7437077 3.9402392 7.1559815 13.293593 -10.434711 -9.240796 -2.476069 -17.00609 -24.329348 24.736288 28.293394 23.56555 6.7642684 -18.26903 -0.21309303 8.979726 3.5860221 -5.6142755 3.5766642 -3.5859673 28.759537 -8.555189 -6.091425 -16.736027 -2.3401804 5.4424744 -7.262778 15.560315 5.029468 4.2744913 -17.101929 -3.3927894 5.305863 -20.87558 -30.047346 -6.601081 26.387426 -1.5365819 -2.178229 -8.999543 4.175146 14.204656 -13.855482 -15.038026 -13.889776 -5.575561 26.744608 -12.067478 11.840267 -2.947697 9.771842 22.746002 15.200379 -6.822125 -23.558758 -7.530269 27.020676 -27.559275 31.101774 17.581926 -6.1303368 14.036584 16.507889 -6.5801272 -27.914925 13.642557 35.59162 16.961674 3.8931375 -10.067673 20.571983 21.629915 -5.5167737 -10.800002 -1.9006637 17.979507 32.19139 -20.147148 -7.9793644 13.579854 -24.984241 -0.15839504 19.483892 -6.5819917 -48.57445 3.640208 -2.8743107 -2.6275804 34.01933 1.67868 1.9959161 -25.853373 -11.685852 4.7124887 -19.488081 -12.518855 17.42635 -14.391572 38.80529 17.758848 -18.651361 -21.029396 -11.358019 11.703023 23.970907 -10.934112 3.8913999 -14.443294 13.624307 15.777899 -10.3313265 6.5596123 6.1915164 -3.3681157 -24.938128 -16.90225 14.35673 -12.463959 -14.959567 11.629618 10.821422 2.569544 23.313362 7.8076215 5.363416 0.9319807 -20.764402 -0.107333 16.799152 -4.839472 -4.8705153 -3.565917 2.930659 -30.56907 13.193724 20.871283 1.0636511 2.0109756 -0.21573976 -9.08557 13.537378 6.7913985 1.8320016 17.169266 7.3988137 -7.281244 17.263634 7.098279 -2.8561354 6.0314116 -5.1428137 -6.881182 17.544947 -32.461113 -18.96795 -3.1258233 -25.870352 -12.332887 11.847229 -16.602453 -1.0284451 -8.613589 9.962109 24.331158 9.2884445 -4.1165314 -4.528058 -2.4009137 4.175313 0.37436044 1.6109557 -4.313945 3.019841 -17.671219 -15.947452 5.0804663 1.6152132 -13.233568 9.969107 1.6204922 -8.203055 0.08556299 20.04494 22.69728 -1.8535422 10.455907 -14.209736 5.434849 17.851286 -17.788027 -0.044964008 -15.543171 -2.086297 -18.630575 -18.445122 7.037924 -22.961884 0.4597931 0.68561065 7.034653 9.846769 10.871051 7.9027214 -12.543361 0.9184797 29.580862 28.789703 -13.256655 13.833173 14.328261 -1.9220567 -6.771051 -34.790848 -19.617554 -14.633754 20.682642 24.163776 -18.520153 -0.5282444 1.2825847 27.125118 0.33123022 5.4619737 -4.9722753 25.489138 -12.41389 7.8029337 -18.149038 13.503557 -3.8801 5.303395 13.120854	Vancomycin aglycone(1-) is a peptide anion that is the conjugate base of vancomycin aglycone and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a peptide anion and a phenolate anion. It is a conjugate base of a vancomycin aglycone and a vancomycin aglycone zwitterion.
6995517	0.37172645 0.75863016 -0.23449016 -3.9074605 -3.442662 -2.6082263 -1.4723067 1.5016799 -1.6466984 3.6148953 4.1670895 -2.187784 2.2404463 0.29462096 1.3858056 -3.2477953 1.27143 -0.9395485 -4.486727 -2.1366868 -0.13081448 -3.2141 -2.0626004 -4.8940783 -1.9583938 -0.53760225 2.3303232 7.328798 -1.6928841 -3.503083 -1.3983946 -1.417602 1.0627382 1.3395133 4.1108413 2.2277827 -0.2542455 2.2804606 1.3291602 1.447914 1.7675884 -0.36516905 0.035794843 -3.142435 -2.429366 1.8177283 -0.1476883 0.12067613 -0.45636877 1.7584004 4.1620655 -1.9660333 2.936514 4.39662 2.4096038 -0.30763304 -0.60168266 -1.3744745 -0.8496877 -2.944958 2.2475576 -1.5447531 0.265786 4.1256266 -2.6923664 2.0652359 2.0039704 -1.0391028 3.2125025 -0.8686749 2.948632 2.303577 -5.6935115 -0.08468288 -2.2844205 -0.8280146 -3.9745238 0.98452103 1.6596243 -1.5667932 -3.008024 -1.42878 -2.2119794 1.9579746 1.8920313 -0.9025495 -1.316432 -0.8862952 1.6086024 0.06146441 -0.93975973 1.2143927 2.9879327 1.7106915 -1.011945 0.05155633 2.7856886 -0.69160825 0.63065684 -1.4447961 2.2819698 -1.7406366 -2.669819 -2.0280268 -2.6098542 1.7421162 -1.0218992 -1.5169451 2.2087195 1.9742544 -1.2031362 0.7060157 -5.1225576 -1.4808388 -0.20850465 -2.0279186 -1.0190104 2.3472464 2.4740205 4.6625643 3.53545 0.024708703 4.1313457 0.7386489 0.61082554 -6.0776863 4.3647475 3.9680524 -0.9251119 2.9265826 2.0385182 -0.53289175 -5.2601366 3.2163444 3.3863423 0.113645956 -0.44215497 0.98281294 8.591492 4.0508304 -2.2829957 -0.24081776 -1.2573419 3.9676764 3.1804113 -9.887913 -1.2196342 1.5707663 -3.680575 0.4302281 -3.1397636 -0.027259618 -5.82208 2.1429014 2.6427376 -1.2195144 2.4017074 3.9657688 6.335304 -2.7993057 -6.792982 2.0741062 -0.059948936 -4.4569483 1.000957 -1.4585662 1.2329375 5.1519194 -4.498247 1.3396153 1.5909642 5.253543 -0.22880955 2.5499513 -2.204694 -1.7172642 4.79835 4.7930655 -1.6675237 -3.159518 1.0137966 -0.25299564 -4.662358 0.09204592 2.1892977 0.5428458 -3.9219239 0.97582686 -0.098035626 0.8433356 1.8982904 5.5465336 2.4173915 -0.9173665 0.01556243 0.7115511 4.4049025 0.20712489 0.998583 1.651143 -1.0762053 0.8572026 1.4205092 3.4171867 -1.1931477 -1.5083759 2.404322 -1.3939072 1.6066917 0.7031702 -3.0593107 1.1246754 0.5306865 -3.519919 3.35617 -0.9706327 0.36904615 -1.7159603 2.6003985 0.30178258 0.6737094 4.3070664 -3.892988 2.0378299 -4.9840574 2.7744865 -0.52591646 1.9956927 -1.1293592 1.2803787 0.5576588 1.9507691 -2.7627888 -2.798863 1.8295338 0.1513406 0.75575525 -3.0733626 -3.0565858 -3.2355447 0.5121555 2.2112522 -0.38105878 -1.4083977 -0.5205276 0.89813954 0.2523905 1.1140294 -2.4824655 2.388134 1.9544193 -0.011142731 -0.2908729 0.85987306 0.29476166 -1.3293827 2.4710903 -2.0361817 -0.5320291 -1.9673271 -0.512825 -4.8535485 -1.7251716 -0.10244922 -0.81449515 3.7513318 1.3090687 1.9586649 2.6106088 -1.3986659 -1.9682821 -1.346717 3.1267056 3.8535345 0.08378005 2.0839813 0.34758028 1.1409365 0.8159602 -0.0819286 -5.7572165 4.6594944 -2.5782459 -1.3639165 2.0461385 -0.75873697 0.079562254 -0.38431278 3.5204613 2.8963006 5.6472635 1.6554573 2.3027017 0.3085516 -0.9267272 -3.9634063 0.508688 1.4479382 2.3876784 1.3732454	3,7-dimethylocta-2,6-dienoate(1-) is major species at pH 7.3. It is an alpha,beta-unsaturated monocarboxylic acid, a methyl-branched fatty acid, a monoterpenoid and a polyunsaturated fatty acid anion.
124202388	0.67270684 1.645975 1.8968709 -4.351022 1.6428753 -5.1124673 -0.9132098 2.2690518 -3.5111897 2.729636 3.39756 -5.3630104 0.7220705 -0.8735912 -0.15885785 -2.280751 -1.4538163 -0.14469363 -4.551108 1.5730749 -5.6684914 -3.6703308 -2.8144095 -8.065334 -1.8848605 5.5783 1.943231 5.090657 -3.047367 -4.8379173 -1.3881414 -3.4381087 -0.37393495 4.8356237 4.2661347 2.816374 -4.175796 6.4935923 0.06528464 6.86899 -1.468361 -4.6668386 0.2009244 1.8194293 -5.3678937 -0.05472327 0.07972505 1.1854321 -1.3760424 3.8655322 4.710729 0.83420867 2.7950883 3.8366418 4.640045 -2.8556871 2.5669284 0.82217574 -0.67859703 -1.1531892 -1.4703186 -5.034879 2.257451 5.968104 -0.054716602 0.9151762 0.061008275 0.7178207 -0.6786007 -1.2644478 0.70277524 0.90487576 -4.030506 1.6900771 -2.6687326 -0.3812746 -2.4743323 -0.3906928 -0.5206096 0.7356992 -5.2065115 -1.3945923 -1.4964542 4.142535 1.833636 -2.151457 -0.27567908 2.7846427 3.3785388 -0.3456238 -0.098557815 3.4697938 1.306804 1.4094229 -0.6827159 -0.6955975 -0.12871067 -1.2283376 0.6578575 3.5384634 2.000037 3.2601953 -1.9203453 -0.5588587 -3.1945796 0.59583724 -0.04669778 1.0476497 1.0531135 5.814455 -3.7465935 0.42398918 -4.2933803 0.110037416 0.3049417 -2.652102 0.8405716 1.8591053 4.041242 4.9208927 4.9340444 2.0471897 -3.1517894 -1.1524528 2.170207 -6.0404124 5.953298 5.7254996 -0.848711 1.975165 6.2738605 -1.9132642 -2.939714 4.1958594 2.2303493 -0.93438923 0.5537333 -0.17161255 7.7433662 -0.2629696 -2.427409 -0.43803716 1.5931473 5.196813 7.0434995 -5.9418144 -1.4451257 5.1483946 -3.9665525 0.7430557 0.5799247 0.46782613 -3.3051827 1.264369 -1.9723333 -0.095771104 2.5980287 3.875505 6.393466 -1.0803583 -7.004941 1.8757598 -2.7252157 -5.067283 3.4028327 -2.0247152 3.9370651 5.443491 -3.3688333 2.7896807 -0.06854083 3.9657495 -0.72200423 1.0313281 0.050877437 -2.0543091 7.9588575 4.57 -6.555357 -8.671294 3.7579484 -0.42365617 -2.309892 1.4246137 3.887543 2.007213 -2.8741643 -0.72996736 3.2622917 5.309929 4.35017 6.2845554 -0.835989 -1.9501233 -2.7822757 1.559194 -0.2585209 2.386372 3.0934718 -1.316049 -4.169367 -2.0435374 2.0834684 3.3776631 -1.0148509 -3.7542915 1.9425389 1.1113094 2.1376672 1.0227854 -2.7077312 -0.0329317 1.7108811 -2.5392604 2.3366318 1.1239932 -5.7087913 -0.38130352 3.079626 -1.2650484 -1.0831145 2.774787 -3.0508866 2.1984437 -9.824865 0.5021235 -1.0849049 0.06353208 -3.6880329 3.8990076 -0.08169229 2.075006 -4.811111 -2.3447025 1.1800638 0.45650464 4.919741 -0.3218991 -0.49064898 1.5062515 2.0049145 -0.30168718 1.6378192 -2.1926603 1.9860077 -0.27704725 2.5672467 -1.7951912 -2.920275 3.1171422 3.9750464 0.8611174 -0.5464278 2.721503 -1.1087652 -1.0484825 4.996724 -5.612167 -1.7007654 -1.4977303 2.2227917 -3.2745345 -1.9446895 -2.7691977 2.0393653 1.2563732 3.118006 -0.8061327 6.5796833 -1.4535451 -2.1227086 -1.4432781 3.7972307 4.6262054 3.5238547 2.006316 0.21764527 -1.7628057 1.1414225 -3.6433997 -3.1131737 -1.8683302 -2.7791297 0.1619994 5.4212546 1.8445859 1.0918798 0.23107679 3.1522663 1.6551148 7.982992 1.6846914 2.975231 -1.653665 0.28434193 -3.9452326 1.0926431 0.36469626 4.44425 1.0330135	N-hydroxy-L-pentahomomethioninate is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-pentahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxypentahomomethioninate. It is a conjugate base of a N-hydroxy-L-pentahomomethionine.
5946	2.483612 0.7598624 0.83809286 -1.33323 2.9136496 1.9137275 -1.437901 0.8326848 -3.602733 2.3038912 5.0389996 -4.1988726 1.4862622 3.9081457 0.8244848 -3.1748347 -0.33060962 -0.35299352 -4.139166 1.2642409 -1.1956729 -1.2570192 -1.0433431 -0.534662 -0.6121541 1.6642992 -2.2476768 2.3908913 -1.226558 -5.473032 0.87530327 -3.0821605 -2.6305172 2.0582786 3.7497144 0.54655623 -0.08753258 5.184639 1.0062062 0.69505984 -1.9648725 -1.795106 -1.0371584 -1.4847312 -2.9296637 0.80256486 1.2008531 -1.2117413 1.6779481 0.69678277 2.2992644 -0.86802137 2.0390668 1.2581627 1.714147 -2.0926023 0.48942387 -1.5114766 -1.7786129 -1.699718 0.28191817 -3.723998 1.6335534 4.725165 2.765826 1.6687799 -0.99690944 -2.6527476 -0.49262625 0.30829072 -1.6318762 -2.9648576 -2.460072 1.0111561 0.73512423 1.0141091 -0.5094278 1.4626735 0.31789643 0.49798432 0.35527414 1.549801 -0.5659416 3.221356 -1.2648823 0.14638886 1.919544 -0.6215607 4.071775 0.034799393 -0.23357518 1.2204 1.4894209 -1.4087477 0.3912853 2.0230563 1.3228104 1.9213679 2.6538172 0.5264135 0.53324795 0.35882998 -0.61190075 1.8422608 -4.3736806 2.0834754 2.120695 -0.65510476 0.8621944 3.674681 -3.4289355 0.3595145 -3.5859308 -1.9317789 0.99808097 3.1551938 0.37139982 1.7704141 0.9553636 2.405022 4.6397295 -0.40153688 -0.4687845 1.9276518 2.251623 -5.373017 3.4645226 2.9564223 2.2368698 4.2208514 3.564582 -2.047398 -2.6205297 2.0929217 0.4734057 1.3872406 2.3330877 0.7288045 3.537714 0.50539285 -2.5363576 2.2659433 0.34154966 -1.1659132 2.4876812 -2.6585934 -0.14372456 2.1103396 -3.0077472 1.5965508 -0.5790812 -1.2699063 -5.6442657 0.51389015 -1.5686179 0.0027720686 -0.13370737 2.5784235 4.582339 -0.34166795 -1.1409372 2.013 -3.0270448 -2.5345535 2.9492092 0.7076171 1.8890716 3.7382665 -1.868434 2.2777867 3.4005497 5.718337 -0.32021385 2.9521093 -1.0330598 0.6867646 4.9059634 1.9058809 -2.5451126 -3.85282 -0.2662176 2.2332373 -1.1843024 -2.373994 2.4916263 -0.25203812 -3.8791363 1.6765049 -0.18388002 1.0117956 2.4991336 4.436463 -1.2710716 0.015155897 1.79337 -1.1825556 0.4447442 1.0367196 0.7830417 1.001864 0.66085017 -2.0214868 0.830498 0.9567712 0.6222414 -0.002144307 -0.06340811 -0.5743546 1.351213 1.642334 -2.9519534 0.43220165 2.5306542 -1.4390523 0.2515875 1.5282028 -1.1554236 0.80383396 1.0105572 -1.0050732 -1.0578353 -0.05191802 -1.7479651 -0.41952515 -4.114584 -0.27813458 -1.4197315 -1.7103295 1.4713534 0.010300636 3.0720923 0.95520926 0.47557822 -2.5053284 1.3613559 1.2244446 2.7232726 -0.6831447 -1.8296286 -0.6000994 0.17482631 -0.10982514 2.2559092 0.3682064 -0.4669642 0.182848 2.4998753 -0.24578887 -1.5862042 0.643898 0.58252794 3.191566 2.0378904 0.16410013 1.6565317 -0.7264761 1.4639016 0.5097973 -2.2138784 -3.8238974 2.363595 0.77851397 -3.6602285 -2.9185872 2.9848113 0.7325789 0.43819827 -1.5479243 3.2878287 1.1742544 0.10401586 -3.0359838 2.0888329 1.7774904 1.4137831 -1.1207539 -0.14007805 1.0988837 2.520347 -2.5356324 -1.0316464 -1.052507 -1.9826766 2.3549 3.2329502 1.8642648 2.7524352 -2.0393286 0.22876999 1.3303633 2.7255976 2.6950228 1.9839411 -2.6251044 2.5008724 -3.105045 -1.7984008 2.5748143 0.09041284 1.3027757	Tetraethylammonium chloride is a quarternary ammonium chloride salt in which the cation has four ethyl substituents around the central nitrogen. It has a role as a potassium channel blocker. It is a quaternary ammonium salt and an organic chloride salt. It contains a tetraethylammonium.
82482	0.7188226 6.693775 0.64520156 -2.2831898 0.6095214 -10.872349 -4.392168 1.9695264 2.7433832 3.0707693 4.5614667 -4.8153267 -2.511994 5.536938 2.7658756 0.35267735 1.3277777 -2.2966373 -11.381668 6.0084286 -5.3462167 -7.3814254 -3.9274137 -5.3181663 -4.8740644 -0.09463521 -0.5855205 5.592325 -0.32609868 -2.695434 0.41295308 -1.1861813 3.1646135 3.491208 5.6537285 2.2353842 -0.9717019 4.9094057 -0.21554053 0.4241063 -6.4668536 1.2188082 0.6082057 -0.06533085 -0.34375829 -0.63970876 4.886142 -0.6306436 -3.0909328 6.6259646 6.8166084 -2.0433495 4.252713 1.9114114 3.7969987 -0.31172183 -1.490511 1.5518768 -4.48255 0.6295057 1.658474 -2.4115949 -1.0181575 1.5580345 -1.0622672 0.65014577 2.404184 2.131277 -0.63782895 -2.4163284 0.05196288 0.42138082 -1.5461378 3.3205628 -0.17869902 -4.727108 -7.024737 6.9265804 5.1735764 1.3087314 -2.2183242 -6.743035 -1.7079095 -0.08712147 1.4448444 -3.6390982 1.9556035 0.13814636 5.505435 -1.3956265 -0.42619064 -3.6523113 -0.6942876 1.3660196 -1.5423454 -0.5561705 4.003642 -1.5553883 -2.8655941 -1.5546551 1.2089431 -1.0779669 -6.004233 -1.850661 4.5923 1.8839438 -0.8238367 -3.6988971 2.6162345 2.0352442 -5.870167 -0.49785715 0.5189274 -0.64113176 8.1215 -5.0323095 -2.7738101 1.7019536 4.575706 4.1013575 4.5349026 0.38976154 -6.6871367 -5.6339407 6.4100714 -8.63698 6.402416 6.2069 -5.5216994 2.1598759 -1.4063219 -0.52531636 -7.033907 4.5969615 7.4751344 4.334444 2.5856884 -5.914073 5.541437 5.664633 -0.4041194 0.085260645 0.83238226 3.364752 11.33495 -3.847458 -2.254481 8.015614 -4.9790897 1.1048918 6.732121 -1.3377271 -6.2481046 -0.46720642 0.02781567 2.828926 7.801841 2.7239993 5.358511 -3.5113451 -7.133025 -0.14429781 -4.8436356 -0.61408406 3.3418334 -2.0312557 13.23188 5.0656347 -6.264114 -4.048684 4.1919484 3.763255 5.5740952 -3.6865516 2.4153745 -1.005158 7.9675865 3.8869622 -4.3772044 1.6964344 -1.1581421 0.3984871 -7.975527 -1.2317605 1.4079434 0.14574403 -1.4822736 -1.9560374 -0.32741618 -1.1584388 5.8919916 1.9052625 0.5617104 0.36371312 -5.3252983 1.8138096 2.7232678 0.24453583 -0.31017324 -0.24621333 -1.3237529 -4.476859 3.78494 5.9640656 2.8863382 -0.046170074 -0.33554932 -0.9190183 2.7323627 5.1481876 -1.0299118 1.9605153 -3.0510395 0.9503528 0.3329993 2.4574876 -0.42111063 -0.029827394 0.13164485 -4.08458 1.5734454 -5.0492735 -4.1180077 0.6280906 -2.592468 -3.5723069 3.7642589 -1.4961966 2.6509557 -2.8844054 1.1405532 5.3075767 2.560391 0.9525283 -1.4480164 0.25204328 0.19841295 1.7176962 -2.3863838 -1.5926536 -0.16779654 -4.2234898 -2.7277846 1.0011116 3.5547562 -0.6308262 3.6535237 -1.1206336 -3.6436803 1.1156379 0.56025577 5.119562 1.3217003 0.20520654 -2.0801113 1.4945934 2.7975588 -8.133203 -1.4212295 -2.4865873 -2.5572455 -2.8155484 -0.2178836 1.9998368 -3.0277057 -2.8939755 0.50119776 2.1589382 3.7722921 2.9015844 2.18574 0.30923277 2.051017 4.909735 11.375651 2.0938585 3.9874609 -0.7915237 2.6575592 1.8041456 -3.7862608 -5.7458944 -2.3212214 3.2265038 4.552946 -4.974851 -0.77068543 -3.1875732 5.283866 1.1213759 3.440486 -0.34034872 9.46127 -2.6122046 4.374947 -5.8207283 -0.07496399 -2.592043 3.429334 3.1291087	4-nitrophenyl alpha-D-xyloside is a xyloside that is alpha-D-xylopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a xyloside and a C-nitro compound. It derives from a 4-nitrophenol.
7027	-1.8358285 3.133338 0.41260087 0.17034547 -0.9458964 -6.883493 0.25601333 0.1315501 4.5547547 1.8476616 -0.4934843 -2.886843 -2.957088 3.8263998 1.0510576 -0.56958944 2.8322618 -2.2105691 -9.375098 3.7187731 -1.8499477 -6.0431333 -3.4608784 -1.7719362 -3.3319116 0.865178 1.2248547 3.079684 0.65649027 -2.0755773 1.2437606 -1.6231325 2.1385126 3.672303 6.148109 0.81984794 -1.4668089 2.442894 0.27730796 0.31026468 -4.1414533 1.450437 -0.1327841 -0.032032132 -1.2631323 -0.79553074 0.57656646 2.331111 -0.32209915 7.2444305 2.9523256 -0.697665 3.971288 0.4518625 4.0560894 0.3586009 -2.025833 2.4280984 -0.78430307 -0.6656407 1.4979423 -2.7558632 -0.20590821 1.8237673 -2.083527 -0.21420155 2.3617454 3.3160536 -0.4847561 -2.7726636 0.0062690377 1.4878988 -2.5920143 1.1918826 0.9698386 -2.6516712 -4.892147 5.4491243 0.09477989 0.97725993 -1.555245 -2.9288127 -0.60459805 0.6126605 1.3954473 -0.8110987 3.6838775 0.15014325 3.7491636 -2.0766416 0.090274245 -0.5024118 -0.29121694 0.8117263 -0.75268066 -1.1078722 3.2530475 2.483307 -0.52626204 -1.7225547 2.6217327 -0.81326574 -5.7719283 -0.1803276 3.9036636 1.2474767 0.02983535 1.5775114 0.64933497 0.8344676 -3.0211225 1.4010087 1.5531224 -1.8950655 5.7445846 -3.5876539 -1.4564608 1.1687878 3.6860628 3.4186978 3.5126073 0.20804454 -5.3299475 -2.1003807 2.107765 -6.196907 5.7666445 3.0078259 -4.3293815 3.546833 0.78248775 2.2326736 -4.0845966 4.3143406 8.723671 2.0850763 3.1089344 -0.7946148 5.3810344 5.3639483 -2.4572165 0.2919029 1.0173309 1.7444856 7.857637 -2.2708707 -3.1746914 5.2267184 -4.8706136 0.17800754 4.3168073 0.49815634 -5.9673586 1.8486797 -0.12260489 1.1710546 7.7085304 2.4067059 5.898291 -2.4523015 -5.8717895 0.88224113 -3.027253 -0.8822771 2.0277216 -1.0312229 10.827744 2.7176154 -4.102759 -1.5373346 2.239823 4.212012 4.0691895 -1.1498722 -1.5781182 -0.30879432 3.7842703 4.297592 -0.3490452 1.2383107 -3.6476214 0.07954371 -4.424556 -0.33989385 0.21801683 -1.9760003 2.1495702 -2.1360495 1.5366914 -0.8628104 2.085716 2.0622842 1.0836244 2.525529 -0.27034736 3.1153555 1.3774049 0.27341288 0.41942805 1.087848 -0.063243024 -1.6514542 1.7813225 5.2228165 1.3490499 0.3988404 -0.7508526 -0.7301408 0.98729414 2.846052 1.7923117 -0.052915514 -1.6352956 -1.879253 -1.8998406 2.666964 -1.0236493 0.53111744 1.731151 -2.779303 -0.49745607 -2.5553086 -1.1747379 3.8576763 -1.2161729 -3.9976017 -2.7901695 0.5345427 1.3276722 0.010695107 1.1153257 0.78998566 2.0010319 1.6032456 -1.7532686 -0.57576185 3.6193442 -0.038291585 -3.687741 -2.0832624 -2.718358 -2.6531343 -2.3392518 -0.09350604 3.4837213 0.62849605 0.15098289 -1.5238446 -1.3916183 -1.5657752 2.7202559 2.0652046 -2.8287008 2.8643272 2.063625 2.8227508 1.0989473 -5.17259 -2.5904431 1.2925541 -2.9741514 -2.6044316 0.43645102 0.23265494 -0.6647646 -1.2639908 2.999318 0.96474886 2.7506437 0.40803084 1.0795244 -0.2628196 -0.105526194 0.94923156 5.363539 5.111707 0.274841 -1.4960926 2.2805982 2.0002089 -1.9139516 -1.3247619 0.19339345 1.2721709 4.2083483 -3.7187412 -2.966463 -1.3968793 5.129455 2.0700374 0.6271887 -2.741695 7.076832 -0.3498059 1.0393031 -6.1400476 0.9946625 -2.1739717 2.3338547 2.5210197	D-glucono-1,5-lactone is an aldono-1,5-lactone obtained from D-gluconic acid. It has a role as an animal metabolite and a mouse metabolite. It is a gluconolactone and an aldono-1,5-lactone. It derives from a D-gluconic acid.
91825725	7.309566 11.254889 0.5333051 -1.4341208 -0.63698995 -5.8385324 -4.028826 2.0803642 1.965711 5.5744185 11.141782 -5.922245 -1.5175314 0.2057164 -1.0775764 -4.5415916 -5.534549 -1.8878825 -3.4415975 4.2643127 -7.037909 -2.4219851 -4.1267977 -0.6856703 -6.698213 -0.5874109 -1.1180753 -0.7615677 -2.2826216 -3.1343477 -4.6192813 -4.567444 0.98696524 0.8449611 2.3931005 3.1683445 -1.6601928 8.156041 0.49643356 8.248407 -5.826935 -7.7583327 -3.7883387 3.015322 1.8823082 5.8343654 7.8580365 -7.4903674 -8.696588 -4.864415 9.337874 -2.2615879 5.318505 6.3744154 6.0864797 -0.4866959 3.2610936 1.0703051 -7.976606 1.3312144 8.303962 -1.6331139 -0.02323647 -2.5416687 2.464719 3.4782846 5.9335303 7.890354 -1.9340632 -0.92394894 1.8246704 -7.920319 -0.7182821 0.35168657 -0.028269783 -7.3030057 1.8497319 -0.54276717 12.921907 -1.4620353 -2.6171792 -10.332324 -8.0832 0.8218877 0.83973336 -8.589489 -0.059580572 7.022083 2.2355604 6.768564 -0.96277356 0.54265636 -2.7579057 0.62417966 -7.725555 4.0594654 8.817796 -5.739315 0.14618352 1.4566082 3.5274973 1.1347557 -4.61006 -1.0082291 -6.0824065 -2.8229792 1.9559779 -0.730976 7.5874267 -3.4894786 -9.437167 1.7526253 5.4748125 2.5647235 4.6600704 1.0088174 -9.897908 -6.4625397 -0.25536895 1.0830737 8.858381 -2.8721206 -8.14232 -8.181886 2.4788096 -0.16542897 4.721248 3.755647 -1.977111 0.9052459 -5.4795794 -5.593148 -2.7546892 1.9899075 -2.0923994 2.0811489 9.725023 -8.073713 5.5372295 -1.3351026 4.818533 -1.0728562 -1.6687584 2.7496886 7.186963 1.8009589 0.436102 12.21805 2.728653 -0.4084533 2.4064224 -2.8843064 -2.2783787 -6.208053 2.155209 3.8342986 5.718064 0.93151104 -3.041339 7.5608716 -3.4385302 1.1608934 -7.5966697 2.9667518 3.0710075 -6.6337123 6.654401 5.068973 -8.273112 -4.3322263 5.4662766 2.0314279 3.8197906 -5.114645 5.9480042 -0.09272397 12.228568 7.336185 0.64219064 0.026764855 -0.8266229 1.0527908 -4.647374 -5.8646894 -3.2199907 2.5806828 -6.2234545 4.850349 7.4331317 -0.27641264 4.5486937 9.388848 -2.4810753 1.2014506 -13.335394 1.052555 5.1441092 -1.7908655 -0.7486696 1.1211941 -8.424425 -5.339419 6.225915 7.998904 1.2085044 -1.9554491 4.5586567 0.30039513 4.635535 9.660408 -6.0166693 4.651761 -1.282246 4.1207914 1.4177415 -5.64247 -0.81674147 -0.46908692 -1.5502374 0.11410481 0.4924279 -6.571808 -1.3453858 1.6865869 -1.3528274 -8.197086 11.192188 -9.218867 4.7668753 -6.4310203 3.0091088 8.408001 3.5767143 7.3897996 4.706949 2.2496648 -4.1997514 3.7733932 3.3600867 2.8822782 7.1642184 -8.026429 -7.9269614 3.2575054 3.1276505 -2.394688 8.394941 3.275427 -6.8002357 1.9215642 -0.43891326 6.7549005 7.858999 0.7120413 -6.5528455 -3.731541 4.022679 -9.201904 5.0334625 -4.7968636 6.947571 -0.48089927 5.356009 1.2835226 -0.37106356 -3.511532 -0.2357265 2.6847017 6.9552665 4.7175856 5.48583 4.404799 9.718654 8.117282 12.34099 -4.504365 10.785103 -2.8674672 -0.08677013 -0.18385355 -5.1783 -6.0158367 -8.941349 2.1902134 9.047659 -7.4070683 -0.46316987 -1.4094529 -1.863022 1.1139758 13.267912 -1.8745615 5.75318 -8.36109 6.8961487 -4.1270947 -4.4316263 1.7256889 8.165157 -2.4602997	Chromium trinitrate heptahydrate is a hydrate that is the heptahydrate form of chromium trinitrate. It is a hydrate, a chromium coordination entity and an inorganic nitrate salt. It contains a chromium trinitrate.
65056	-0.8679675 5.0751076 -2.8663223 -4.8036942 0.4905572 -12.858235 -4.9650564 3.737951 0.21296872 2.5619464 10.126614 -9.548304 2.703533 14.174883 10.818907 2.6985335 9.366493 0.836883 -16.651354 7.5344577 -4.7712836 -10.837643 0.8505558 -8.16459 2.2656598 -0.3086475 1.074357 13.253325 -3.3795629 -2.3303056 0.26891708 -3.27386 6.2859397 7.3242226 1.6346474 3.4203444 1.8616123 3.809948 0.1830281 -4.0526657 -4.7275233 3.731311 0.47923845 -9.638243 3.3888736 -4.7756214 10.6372795 -4.901408 3.2305741 13.120131 8.35109 -1.3252385 4.5738335 4.600234 -0.7039534 4.3914585 -12.63747 -3.5488894 -3.6735954 -1.2168884 -3.5289617 -4.7114444 -2.6644304 3.9254458 -1.3320284 -4.212184 3.236854 2.8786397 -1.6385084 6.1366167 5.603657 -0.632342 -0.7009732 2.2087548 -2.6518323 -7.7863064 -12.266535 14.784351 11.879411 9.358027 1.7777276 -7.0573015 -0.8005657 -0.7026687 1.431603 -4.3390884 -1.4538 -4.9076004 15.287624 -5.2257752 -0.71295625 -8.823912 -1.8250436 1.6172403 2.4646983 2.9312227 3.235399 0.6440132 -8.460387 -1.7900149 2.2857866 -12.222851 -12.882255 -3.1985018 9.002035 2.3966353 -3.3539727 -7.34957 2.9130259 -2.9913538 -6.4139504 -2.7583046 -1.594035 0.5522857 12.114859 -7.0548077 1.7856215 -2.95702 3.6685872 10.075934 5.9259152 0.10660921 -8.570051 -4.625393 12.443095 -10.785984 8.079184 8.150793 -7.055774 4.1351295 2.6050012 2.1077282 -13.232525 -0.8696941 15.805729 9.657016 -2.993373 -5.2508025 6.7203026 11.327653 -4.876749 -2.7343068 -2.1550138 6.2089705 13.73515 -10.878482 -2.965736 1.2737689 -10.211948 3.0539336 11.614048 -2.9873657 -20.325443 4.378799 -4.3527646 5.41098 11.497294 2.2747848 -0.8946529 -10.743012 -6.70727 0.17957777 -1.3133063 -5.041825 9.067119 -4.9136896 18.163298 6.694502 -5.3125052 -8.675619 -1.5224888 3.7872403 9.409261 -2.3909686 1.8978609 -0.99170464 5.049375 3.8425431 -5.3166785 6.7056446 5.5601196 -3.7285044 -15.65132 -4.9264197 5.686114 -4.1442356 -6.633688 1.8625445 -0.5727794 4.615786 6.5644283 -0.18349841 2.0183518 1.795738 -10.966351 0.64305645 8.210228 -4.0297976 -2.395371 -1.8216113 3.1712325 -12.329346 5.458096 6.054654 -0.4829281 -1.4159218 -0.6728454 -2.478344 7.0605326 4.5598774 -1.2423337 7.057197 -0.98524624 -4.631324 4.308146 1.391258 -1.3889033 4.2217064 0.50780976 -5.6752396 4.877179 -10.198518 -7.6302805 -0.023684993 -8.654918 -4.393987 5.6577573 -2.246684 1.6381361 -6.1971564 8.838542 10.791751 4.343068 -1.6662549 -6.0939527 1.177427 -3.1880126 2.3722177 -0.717836 -6.3074765 0.88857025 -7.7693577 -7.204427 1.0473517 3.2012908 -2.9789782 1.7950854 -0.70087564 -2.096273 1.8719566 3.5483909 11.352285 2.225245 2.7048173 -4.8500247 -0.15250428 2.436259 -10.372191 0.9003999 -5.0870047 -0.9567028 -7.471146 -6.8285656 2.978357 -11.945359 -0.4278444 0.11172929 1.6976471 2.4338381 6.734763 4.8673553 -4.4597354 0.06602779 15.491814 11.608 -4.531139 5.8948903 6.636558 3.0606856 -0.23241135 -13.952147 -9.093247 -6.712918 7.9903255 9.232873 -10.274925 3.338585 -2.1819046 10.589274 2.3361757 0.8800807 0.31824458 10.825642 -1.0138401 1.9267256 -8.860673 5.8494763 -7.479791 4.831582 5.635456	(+)-epicatechin-3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-epicatechin. It has a role as a metabolite. It is a catechin, a gallate ester and a polyphenol. It derives from a gallic acid and a (+)-epicatechin.
44205804	-0.7464335 6.1679482 -1.6737294 -2.7923996 -0.5338766 -11.029099 -3.7772145 3.3645144 1.3309628 1.9213591 2.1601608 -4.712751 -1.0622578 7.2120843 2.9879339 -0.8542803 4.7842345 -0.7930039 -15.043227 7.787616 -6.112831 -7.540334 -2.9436495 -6.3261566 -4.402354 -0.98955035 -0.053486407 9.613786 -2.037332 -6.1714926 -0.9813715 -2.6688085 1.7207088 5.714204 8.238891 3.5164118 -0.15549771 7.541296 -1.6480726 2.387527 -4.918729 3.487951 0.82343495 -3.4707499 -4.439103 -3.5258126 3.4583275 0.78428996 0.4504452 8.355263 6.8325934 -2.1042993 5.2434783 2.4532795 3.9506304 -2.6050894 -2.2343369 -0.9838165 -4.2436395 -0.46985087 -0.87308675 -3.0037694 0.80656874 7.165344 -4.949267 2.3065104 0.99133325 2.3437974 2.251721 -2.3351583 -0.75094485 6.151326 -7.2782903 2.5133529 -1.693315 -2.3467553 -10.741496 7.7640285 3.6668885 9.446699 -4.700969 -3.5043201 0.05838023 4.2111588 -0.078400195 -4.3473577 2.7894497 -0.59823644 8.460352 -3.3689253 -2.7425437 -1.5962347 -0.23416214 3.0575018 -1.1428558 0.38166615 1.4733832 -0.92630893 -4.0531893 -3.1535745 0.72986275 -3.0752933 -7.4212523 -4.0951004 4.797212 2.0756273 -1.2268872 -6.8765645 -1.2390699 4.998671 -3.2711627 -3.8659775 -3.3643713 -0.41283634 8.156245 -5.494626 2.9886527 4.1938496 4.4774437 6.6034226 4.3266416 0.07068126 -7.6493692 -1.7528806 6.2614245 -12.761901 10.876467 6.8381853 -4.2491245 3.596378 6.969725 -0.4686438 -11.540109 7.7833185 11.271875 3.157129 -0.49113706 -4.0433125 7.858756 10.174351 -4.7241282 -0.60931915 -1.3870102 4.898321 13.4277115 -8.093056 -3.8301773 7.216156 -8.95099 3.4054031 6.9164066 0.12094465 -13.375024 2.5175214 -0.3620103 1.2882266 9.61172 4.2427077 9.047722 -7.927604 -9.830523 1.0433645 -5.2373323 -4.0773487 2.3309271 -5.1072598 14.75797 7.344626 -7.2991934 -1.4054893 1.3572477 4.4398627 4.569738 0.37409937 0.94870603 -3.1064947 7.5995054 6.0768104 -5.1079016 -3.9752724 5.211814 -1.3521084 -6.8637056 0.6268693 5.605836 -0.87672603 -6.1082153 0.26797566 0.2704886 1.9603937 9.26599 3.4402869 0.77092856 -1.7510484 -2.9742563 1.1354799 5.1807513 1.3477727 0.49308544 0.5803367 -1.2773159 -5.2265377 4.521345 7.1636043 1.6698316 1.2178063 2.1225893 -0.66102 4.513133 5.6628237 0.36236984 2.5996344 -3.0355694 -3.20713 3.4323282 3.0832539 -2.863237 -0.13111085 1.3851247 -3.2491374 -0.17542839 -2.9694166 -5.1906624 2.1008956 -9.253764 -1.9296057 -2.5537333 1.3490193 1.7979487 0.30312172 2.9161124 5.3274946 0.6529372 -1.4999249 -1.3883579 0.9405422 5.5602965 0.09034504 -3.968936 -2.653915 -0.82504725 -2.4486485 -2.6775997 0.42895103 2.5683265 -3.0950758 1.5246518 -0.89584994 -4.7251167 -0.3148713 5.703025 4.059561 -1.3270901 0.1802109 -2.1119576 2.8388813 4.279176 -8.893871 0.43979183 -1.1719408 -2.7369382 -2.8621943 -4.45845 0.10942336 -3.0460956 -0.79774153 1.6352797 -0.0093602985 4.2296963 0.20784926 1.2391285 -1.9381162 2.7787936 6.107389 11.329326 0.62366354 2.0680115 -0.79939884 -0.55907506 -1.293524 -5.4821925 -6.179175 -1.9279392 4.758602 3.7436044 -6.19412 -0.08684969 -3.3201907 6.975347 -1.086507 4.480705 -1.7450497 11.518588 -4.4481835 0.6978346 -9.419331 -0.15960352 -1.4126674 3.1145737 5.2800198	Icas#9 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (4R)-4-hydroxypentanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#9 and a (4R)-4-hydroxypentanoic acid.
11966165	7.218474 22.890661 4.831494 -7.372182 6.2676115 -25.321146 -4.799505 14.84755 1.7407742 15.830321 19.52371 -15.46845 1.3465474 9.585694 6.7384706 -8.781161 9.772775 1.5594547 -36.482487 15.070556 -18.814365 -17.56119 -18.153055 -18.835413 -17.919765 8.49611 4.6701803 21.582216 -8.746046 -15.684341 -0.10067316 -1.8100386 2.081348 16.838339 23.977062 10.366033 3.8277316 21.592892 0.49036783 4.891148 -11.2747965 -2.5765166 -5.7469645 -8.248973 -21.508286 1.3308207 7.618469 0.5310807 -3.1967206 10.957461 22.811527 1.7808293 14.582874 13.261669 18.610523 -7.2288184 1.8998181 -0.40311384 -7.922081 -14.837073 4.6076813 -15.5382595 10.644686 21.29477 -3.8667195 -0.3115737 6.1163125 1.5175607 6.897291 -0.08086109 2.2166457 6.42005 -22.167307 9.474671 -0.649969 4.5431333 -18.700598 12.765754 7.0941916 6.836212 -9.37415 -8.528356 0.59047985 13.40738 2.58647 -2.9039161 11.380101 5.7578783 19.844936 -13.861158 -3.4931269 -0.6502116 10.797096 2.5738978 -7.059583 -0.94463867 13.955977 -2.3293216 6.8432736 4.472404 11.643671 9.266682 -13.616502 -2.013102 -3.8286276 -0.2148173 1.556218 0.4366879 9.027401 24.377932 -19.133993 -3.7035565 -16.073385 -4.8847957 12.687642 -1.7696948 -6.193881 5.0976434 15.593229 16.484863 21.996351 -1.0430752 -22.892984 -0.11360186 14.883003 -28.26523 31.342121 19.557802 -5.986312 24.638775 16.612633 -2.0768547 -19.31656 20.215263 29.458036 -1.2674506 9.162521 0.27367902 30.499556 18.265678 -2.2748566 -5.1450734 5.690454 17.814032 29.991802 -27.82227 -8.478638 29.444746 -26.405542 3.5972824 15.423449 -0.5265946 -27.063692 5.003377 -8.548508 6.4856305 19.14634 23.479853 28.833408 -13.430776 -17.942558 3.4251516 -22.621153 -11.188505 11.966051 -10.256819 30.516766 15.590646 -16.731361 -0.21415412 6.735551 14.481474 12.214709 -4.9110193 1.4320333 -4.984202 28.440199 10.01361 -4.595026 -5.317178 1.5113146 -1.5118897 -8.07436 -1.8342377 18.218477 2.559556 -3.2634592 -5.4979544 4.2411737 0.525396 15.797625 15.249722 4.098238 -5.73381 -3.2850618 10.302001 5.2788343 -1.9974084 -0.31020343 -0.8385509 -7.6082783 -9.7113285 13.057171 15.183841 4.2161007 1.4705106 2.7036483 -5.891306 12.688571 11.852652 2.9220898 5.7556634 3.696247 -0.27247006 3.0895205 10.734151 -5.170126 5.4515915 14.74883 -3.1819112 -5.3793497 -4.580348 -10.28032 9.629638 -22.29761 -7.767474 -9.185711 0.6839559 -0.25112668 -0.2189353 2.0190706 12.774301 -7.027247 -7.206678 0.07508786 1.931225 21.220114 -5.1799536 -6.829931 -7.6462097 4.7194824 -0.31015313 -0.53983617 -5.7870793 11.526275 -0.23063064 0.5050516 -8.833525 -5.5968704 3.7453718 17.482635 8.454636 4.667221 1.5006411 -0.50693494 5.7884593 8.205337 -21.267254 -9.074182 -5.188732 -1.436311 -10.98362 -6.738167 -4.470533 7.200631 -3.147067 11.697602 1.009957 12.249849 -7.279178 -2.1306498 4.980759 12.395389 -1.5327336 20.440466 10.739791 -3.944464 -12.135998 3.4468584 -0.018974826 -1.192933 -3.5767732 -9.55443 1.7946453 14.879271 -6.4223924 0.7128189 -8.500328 11.5486 -2.0599566 15.680296 -3.8713255 16.594513 -6.1103225 4.568532 -17.298105 -1.2524352 8.922334 6.619989 7.7903323	(3Z,6Z)-dodecadienoyl-CoA is a medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis,cis-dodeca-3,6-dienoic acid. It has a role as a human metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a cis,cis-dodeca-3,6-dienoic acid and a coenzyme A. It is a conjugate acid of a (3Z,6Z)-dodecadienoyl-CoA(4-).
3108	5.295491 14.054244 0.20025809 -7.0109673 0.47111952 0.7980164 -12.667053 6.567862 -9.02706 11.749384 9.9019785 -12.820348 -5.3582797 13.048638 -0.5705301 -4.251823 7.615601 1.6946733 -10.2339945 5.961386 -9.466934 0.93219477 -13.761806 -12.435783 -6.8800545 6.3886843 0.74578714 12.913823 -1.1086112 -6.535137 5.1287193 3.4339478 -3.784759 11.581693 12.75526 -1.4457488 -1.4688148 10.83447 0.82175064 -6.4939346 -6.672913 -6.0074563 1.7019618 -1.4062152 -5.2163095 5.059086 5.9576054 -4.4776955 -1.1998715 6.166637 6.1857843 -1.7291293 2.0668874 2.3218095 -0.75975454 0.8331933 1.6180236 0.74478817 -7.343893 -4.3594027 1.0893184 -4.0319886 1.5135466 8.984624 -0.065823026 -1.0574442 -1.4205699 1.1973094 -0.88136756 -0.42073268 -1.7849816 -2.2788324 -6.536183 -0.8559756 -2.8247128 -0.7931799 2.3356194 18.198912 11.418635 4.104963 -7.9408674 -8.374039 -0.67483914 6.302515 4.800443 -2.5608823 3.355673 4.4061804 18.584095 -9.286715 -1.8575177 -4.1028843 -2.5389252 -1.5914588 -6.100635 7.3787937 -6.695634 -2.2112143 -0.13917899 7.7169566 0.4057346 -9.013424 -11.706817 -0.3870328 1.0527306 3.5364313 0.62732327 3.177202 -2.1797075 10.541937 -9.305862 0.5393164 -6.222851 -7.4601803 15.462646 -8.1864 -2.0088067 6.1669827 5.056654 14.447706 7.906129 1.3101623 -14.405609 -1.109753 9.663271 -11.603536 20.482464 7.2314286 -0.3307814 11.073519 8.745968 -2.5966187 -21.242794 13.098501 18.059752 5.0518584 5.207393 -2.159199 13.056936 7.6736736 -9.25758 -0.39466786 3.7350156 9.252074 5.7048798 -3.7670803 -11.010499 16.348322 -9.190964 5.622979 6.6984973 -1.7295868 -9.150026 1.3836253 -7.339606 -2.4403894 9.15287 4.3056145 11.660972 -6.489194 -5.29838 -4.1977067 -19.5626 -6.588523 0.88952255 -8.810187 17.781948 10.153052 -1.2708037 3.4605129 -0.4197786 -3.6910157 9.518958 -3.9880657 1.0854292 -2.0907614 3.0549893 5.961118 -11.062786 -0.82144105 2.9281354 -2.0652943 -6.567711 3.1607676 7.6350164 -2.6856525 2.9562294 6.550207 -2.4824643 0.7881392 13.015252 4.3802047 1.0296408 2.595824 -4.4743614 1.7848413 -3.1005163 -3.0544329 1.506767 3.3371627 9.369909 -4.970406 3.6953487 8.9973545 5.3088837 3.7827816 2.6458144 -1.0750874 1.1982642 9.018858 0.41574478 5.729376 6.437957 5.056595 8.596375 2.2785513 -0.40298784 -2.4260626 -2.9053144 0.58094645 4.63187 -15.666532 -6.738578 -1.6377074 -10.837461 -7.459448 1.6635315 -6.076723 3.813674 -2.729025 -6.27569 -0.026981004 0.25048864 -2.1052155 0.9599923 7.4011364 2.2953787 1.5590806 3.1251926 0.17463455 0.123588696 -11.279869 -9.069784 -1.6291852 -3.212961 1.0450042 6.52005 2.7540832 -6.1813917 3.1960413 13.46323 2.7144961 12.982687 4.0617023 -3.5599298 -0.59451133 5.9893117 -12.921885 -2.1738584 -11.545897 -4.1549206 -1.7113992 -6.7248855 8.137952 -2.3061078 1.4384947 -0.12129867 -2.936393 9.309972 8.521959 -0.9386187 2.954393 3.2353904 5.2068887 20.424326 -2.977628 -3.7001219 -8.526188 -4.3266773 -6.642389 -9.696572 -8.198106 -4.1055446 -0.27386823 6.7150574 -5.4425626 3.502244 -6.9897833 3.511556 0.3176674 -0.43547863 -1.3341174 9.552265 -2.955548 2.9883413 -12.53457 4.366979 3.0098684 -0.747867 4.213508	Dipyridamole is a pyrimidopyrimidine that is 2,2',2'',2'''-(pyrimido[5,4-d]pyrimidine-2,6-diyldinitrilo)tetraethanol substituted by piperidin-1-yl groups at positions 4 and 8 respectively. A vasodilator agent, it inhibits the formation of blood clots. It has a role as an adenosine phosphodiesterase inhibitor, an EC 3.5.4.4 (adenosine deaminase) inhibitor, a platelet aggregation inhibitor and a vasodilator agent. It is a member of piperidines, a pyrimidopyrimidine, a tertiary amino compound and a tetrol.
45480575	0.69721323 8.6828985 1.3072411 -1.9900701 -3.320181 -11.163532 0.61820686 1.6989822 3.9598796 3.1969419 2.9896202 -2.7578812 -4.5112667 3.2229636 0.6877135 1.0581616 4.5615053 -1.3425812 -13.208613 8.111337 -4.842687 -10.325257 -7.998504 -2.4478762 -4.6537423 1.7877927 1.9570758 5.097176 -0.53180194 -3.3211675 1.4920763 -2.941872 0.46767882 5.291147 8.707288 2.3200603 -1.2800173 6.3312387 -1.9333727 -0.05482404 -6.7956657 4.413744 1.3252714 -2.2182891 -3.9857175 0.41173857 0.24811222 2.935226 -3.5636864 6.7486434 5.5980186 -1.6907663 3.7583258 1.737896 4.8248606 2.4534895 -0.7727027 6.4601974 -3.0227735 -3.0597425 4.1068497 -5.2382135 3.0285308 9.98063 -3.6004426 -1.0398169 3.9936163 2.0841057 1.3412482 -1.5358182 -0.314842 3.548627 -7.23566 1.8743324 1.6882461 -0.66111606 -5.734875 6.369759 0.99902284 3.3833926 -4.246985 -4.3137197 -1.1519159 2.276405 2.4041343 -3.664165 5.3009944 1.7802409 6.984234 -1.1844349 0.5154002 -1.8212309 -0.5532167 1.1867557 -1.8147415 2.8652565 4.8735266 -0.73628455 -0.97026217 -1.8115453 6.337408 -0.24572857 -7.5888114 -3.0702715 3.5136902 0.056225628 -2.380162 1.996755 0.8835303 4.3236313 -4.6271076 -0.2911764 1.1578366 -0.4899496 9.020582 -4.1415405 -3.2325335 1.8100321 4.750418 3.7101412 2.2595284 2.8658593 -9.855154 -0.5875442 3.327506 -6.626678 6.394297 7.4458294 -5.372714 4.848832 0.7581264 4.1451864 -9.545272 7.187447 13.008847 0.06427258 4.144087 -0.27316183 11.842783 6.2119083 -2.1147683 -0.6503791 0.15817171 4.0223026 9.638053 -8.578968 -4.5946608 9.012715 -5.210548 1.4690201 3.1292164 3.1516316 -8.300734 1.0319707 1.1307647 4.4154487 11.259398 7.349927 8.368837 -3.623454 -7.1641073 -0.742411 -6.4975095 -0.71318305 0.358908 -2.8468673 14.833172 1.858679 -6.858364 -0.7593114 3.7533865 5.8037925 5.5583677 -3.0061586 -2.85706 0.84605753 10.728345 7.6567554 -1.1172137 -0.14179565 -4.3101144 -1.964731 -7.360614 2.3367195 3.4768653 0.7694534 1.555731 -1.5688753 2.6886952 -0.31186575 5.331537 5.475084 3.378473 -0.44470644 0.6819339 4.7039614 6.1343584 0.9662519 -0.1472111 -0.1223831 -1.5386137 0.50576663 5.2193975 6.9837594 4.2715015 0.68945575 1.4732777 -0.59177995 2.8101301 6.228675 4.095178 -0.30020517 -3.8739352 -1.6670039 0.9264164 2.1866002 -2.1603096 0.52844536 5.4102807 -0.6321766 -1.9122934 -0.987396 -1.2348511 6.9103484 -5.2510457 -4.8896976 -3.8872912 4.6564927 -0.73335373 2.3916328 1.0242779 2.7454088 -0.4913773 1.0029486 -0.16872542 -1.6780201 4.585389 0.1304666 -6.954908 -6.1211925 -0.2663551 0.37173936 -1.9968375 0.00050286576 6.0221047 -2.210111 -2.9457138 -1.7603908 -1.3378304 -1.7273668 4.7861605 1.0751871 -2.5247555 3.6589603 2.3167841 2.3728762 1.0370867 -6.489654 -1.422086 2.8719068 -4.6026793 -3.6378472 1.3900912 0.23707211 2.0808702 -2.813725 4.9060755 -0.7645863 3.8165464 -3.8286421 1.2955494 2.7023358 -1.328421 -1.7389574 8.156367 7.59349 -2.0834062 -5.0861053 0.04338154 2.013 0.43115744 -1.3685036 -0.3479395 0.82823133 4.1199455 -6.121624 -3.4014108 -0.786457 5.3742623 0.40043423 3.8494582 -7.962254 10.156138 -3.0634437 -1.4986871 -9.427458 -2.3379543 -1.8396426 6.265692 4.6931024	3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid 5-phosphate is an aldooctose phosphate that is the 5-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
73697	-1.4106374 0.88075256 -2.6410952 1.1117744 -1.5707755 -0.91059506 -7.01968 -1.3641809 -1.4348683 2.7633598 1.5632799 -1.9122672 4.421683 -0.6687414 -1.3517566 -4.1170955 4.6878324 1.7705214 -11.568277 3.0874786 3.4566078 3.272178 -1.8715036 -5.5346427 -2.6499174 -0.72695637 -1.4768765 5.1990433 -1.3353965 -7.416598 -0.073865086 -0.23490915 1.1615508 4.4644966 5.822825 -3.0389972 2.0274017 1.9774585 6.0731807 -5.1761765 -0.88211447 0.36872828 -0.8464957 -3.6056428 -5.099147 -2.7105536 4.262319 -1.9631988 -3.2724292 -1.6333718 8.080148 1.7819749 0.8063321 3.891527 -4.3219213 -0.98393816 -1.133971 -3.9805586 -1.2932746 -2.9350207 -2.7091372 -0.77158046 -0.27128643 4.603294 -1.1562028 4.99262 1.5183668 -1.7612681 -1.2610596 5.397883 1.1027755 5.2123055 -4.391374 -0.12523183 -9.212307 2.5061064 -4.3638835 0.2824288 3.7425666 7.3635597 0.54782736 -1.3928204 -1.9770869 9.545847 -3.872368 -3.446385 2.3256702 -2.0885348 5.3654165 1.6887449 -2.2572205 -9.399192 -2.2496283 1.1190598 3.3422353 -1.1873618 3.883731 -4.230281 -4.1682224 2.5678613 4.517708 0.91811323 -0.6942117 -0.37793937 -1.9988005 3.1323295 3.876476 -0.45555782 -2.4707835 4.9786234 -0.057866603 -0.52315545 -2.2655542 -4.8956347 1.9967937 0.23790345 2.0504289 3.1265457 0.9750323 4.3672934 0.8487977 -6.763017 1.1604178 -0.51841444 3.129383 -2.3192232 4.883631 2.6795332 1.2139595 2.7386708 2.7466261 -4.391337 -4.6402154 1.6966271 3.7724295 -0.48297134 -2.838769 -3.9998314 1.4008899 1.8092068 0.05640903 2.2756033 7.4078784 0.819875 5.652928 -5.1110144 -7.4842467 3.6656451 -6.5460634 -0.03326011 2.6240222 -4.537315 -1.104564 3.0547526 1.2605021 2.3109937 -1.5847871 3.654084 -3.0353453 0.21188375 0.23945992 -1.0906632 1.5185152 2.6940868 2.0903306 -5.452821 8.877069 5.0527096 -0.5100175 -3.3557765 -5.0584464 0.2313672 5.558856 -4.645166 4.832163 -4.535646 5.471182 -4.0027466 -7.2749853 -3.0281696 4.4000278 0.15946609 2.064413 -2.7328963 1.3801384 1.957765 -7.7707195 0.7909071 1.2597529 0.63736886 9.199655 -0.18200779 -4.20222 -2.421372 -1.4412392 -1.940928 2.0677211 1.7623166 6.025161 -1.0774056 3.45879 -3.4664133 2.5845203 -0.7825185 0.78370565 -3.1366014 -1.1912216 -2.036103 3.8223126 -0.697327 -2.2573893 8.933259 1.9183882 -0.21381663 7.632205 4.573752 -4.097381 8.703283 5.1254444 2.9330647 5.289799 -3.5607195 -2.7755566 -4.08011 -4.2285843 6.6895986 0.57762253 -2.7585175 1.9347634 4.1799536 0.19677728 9.749397 -2.3831997 0.2773342 -3.1618226 2.0687907 -3.6797154 0.99735147 -0.40691388 -1.6782392 4.9725194 -6.6798596 0.23344204 -0.13657436 -3.4959812 -1.4050809 3.7617207 -3.1159327 -6.262619 3.3802412 -0.662531 3.1606898 9.900709 1.7169276 -0.88982177 2.1995282 2.6232193 -6.8586984 2.7786222 -5.382044 -3.9692826 -0.33953816 -4.632748 -3.5839396 -0.45994508 -3.0535517 4.0520606 3.792788 2.847499 -2.4977946 1.0832051 -1.0551974 2.2174618 12.5914545 9.132193 -4.3454523 2.4969645 10.534582 -0.089701846 -2.2451494 -6.559546 -8.099203 -10.176001 1.7724879 2.215643 0.7034661 -0.43256584 -3.332832 1.0566559 1.7692896 4.176724 4.7428064 5.2893033 -0.71456856 2.0937214 -4.6776223 0.46913937 4.79016 5.181929 4.0207853	Tetracyanoquinodimethane is a quinodimethane that is p-quinodimethane in which the methylidene hydrogens are replaced by cyano groups. It is an alicyclic compound, a nitrile and a quinodimethane. It derives from a p-quinodimethane.
125349	-9.42394 7.057834 -6.3768134 -11.56136 2.2051375 -20.95269 -5.4968653 9.854054 -0.9763855 6.7155666 10.855734 -11.709173 0.9890517 4.648255 7.4282613 -3.5615551 12.426517 -0.37831062 -30.054443 13.791848 -13.997512 -26.02019 -6.044973 -18.263453 1.4696141 0.4821562 9.125254 17.540108 -5.741891 -15.518451 2.5759883 -12.351958 6.290364 15.586404 8.648192 14.111795 2.5037432 12.064463 -1.1451725 8.787273 -11.370913 5.53356 1.4107479 -7.888814 -8.982239 -10.127358 11.894591 -3.1306539 -0.78580225 21.249542 19.273304 4.164793 13.14597 10.054244 5.131843 -0.16165927 -6.7725706 -0.8957521 -6.2451406 -3.4976218 -0.16430336 -5.1443653 4.3243093 5.6126347 -7.2642026 4.573596 11.860262 9.560929 -0.7792774 8.167699 2.3218296 1.7519948 -17.339327 5.1601987 -6.9070415 -10.2659645 -20.909655 14.995035 13.379676 18.418854 -11.520079 -14.972441 -3.5614724 7.5211663 6.368347 -9.616799 -0.5395653 -2.7728877 21.764267 -5.737266 -5.2700763 -4.6106668 -1.6911297 13.314844 -3.5583844 3.91825 8.444608 -0.5040979 -9.666057 -2.8735938 6.682969 -9.392343 -22.17172 -6.1248713 14.569514 -0.33171326 -6.970308 -10.0551195 -0.8736916 5.957771 -15.741653 -5.8395524 -10.7318125 -0.7982152 16.471832 -10.956448 4.930802 3.9741664 3.044066 16.255705 8.543061 -2.8979208 -12.8404665 -7.2713714 19.565536 -19.67617 24.06778 14.149481 -8.334655 12.671526 15.060398 5.1193886 -23.727802 17.463562 24.113323 5.078903 -2.7626317 -9.455503 20.681131 16.856562 -2.3613713 -9.328615 -4.0141406 14.091844 25.026123 -18.495243 -4.9088526 14.959463 -20.660233 -2.9479206 18.984058 -6.992798 -27.587725 10.71501 -5.199074 -2.7610385 23.77409 4.0738263 8.792715 -19.157387 -21.020239 -0.73749095 -13.15253 -6.686598 14.774526 -12.300217 36.907124 16.866323 -19.757355 -13.627737 -1.8667626 7.2566233 18.690935 0.7930937 -0.25591934 -8.230128 15.831194 14.431303 -14.372806 -2.1698828 10.739467 -5.063942 -18.810835 0.45203212 7.027059 -3.198718 -10.335174 5.898914 2.3180542 6.365703 14.395768 2.6178875 4.126887 0.3637166 -12.912432 -1.323976 11.1338625 1.3980794 0.94823825 -0.5701821 -8.12068 -21.74057 6.7488194 21.670855 -4.707637 -2.726996 5.497285 -0.36059424 11.640156 7.595991 2.393322 5.4024115 3.3670366 -4.865852 6.373239 7.7581835 -12.096114 1.2629097 -0.95202935 -5.5105214 4.7749104 -5.7742596 -15.1561165 4.6495447 -18.04514 -2.6414933 6.42724 2.5630717 -6.3505735 -2.4753613 3.0064535 11.94832 -5.1131425 -4.060588 -5.42155 3.3478148 -0.6997433 -1.5715978 -3.274558 -6.1901317 2.0487583 -8.46315 -10.946574 -2.204354 8.199456 -6.77399 7.1100025 -2.8364165 -9.133887 2.035131 17.928175 14.436533 0.3282531 6.402638 -12.09908 1.0174911 13.626333 -15.666185 2.2020454 -7.755694 -2.5863035 -16.251225 -10.4809265 0.2064412 -9.353516 -2.2910132 3.1087663 11.092638 13.458191 5.6584806 6.5610113 -6.0439353 8.107746 18.497498 19.29933 -7.4604454 1.2349857 6.4022737 1.2143829 2.0747128 -25.146973 -8.093044 -4.5982385 15.366524 16.545603 -10.806016 2.4523942 0.10971096 18.650246 -2.2625647 14.373577 -9.635162 20.49473 -3.6562834 0.951996 -23.70651 8.9378805 -3.5646596 6.141968 14.237724	Corynebactin is a crown compound that is enterobactin in which the pro-R hydrogens at positions 2, 6 and 10 of the trilactone backbone are replaced by methyl groups, and in which a glycine spacer separates the trilactone backbone from each of the catecholamide arms. It is the endogenous siderophore of Bacillus subtilis, used for the acquisition of iron. It has a role as a metabolite and a bacterial metabolite. It is a crown compound, a member of catechols and a macrocyclic lactone.
11867	-1.9941394 2.0305982 -1.6348534 -0.94599676 1.2443678 -6.2334795 -2.8325026 1.3834926 -1.3799657 1.4595888 3.7874537 -3.0505965 -0.77256346 3.3352084 4.0649424 -1.4538555 0.74107337 -0.07636833 -6.0046854 2.669603 -3.8118124 -1.7375154 1.1017799 -2.6219268 0.99682873 -1.6819819 -0.50419545 2.7149484 -2.6481 -1.4910792 -2.1869118 -0.23466861 0.76639676 2.9207737 -0.57557523 3.0435164 0.37857506 2.011847 -0.22088785 -0.9730601 -1.6998792 0.70226836 1.7963353 -0.5987023 -2.3934143 -0.7363306 4.8226757 -2.200978 -1.2331791 4.1845174 2.8267224 2.012719 2.6530228 1.8033491 -2.032144 2.2002916 -4.2270026 -0.72948575 -2.830873 -1.2016923 1.1920975 -0.16422638 0.024973862 -0.0071668327 -2.6106174 0.8550002 0.014711797 0.8441688 -0.6821973 2.270993 1.6967328 0.0868185 0.003921807 0.6894969 -1.2375191 -2.5366418 -3.176149 4.3880725 4.1465073 4.632948 2.5128353 -2.3464117 -0.26718158 0.79432684 -1.1175629 -1.3175619 -1.2214093 -0.57358456 3.9810414 -0.43628985 0.09101692 -3.8778844 -1.676167 1.3428879 0.8911093 1.2641287 2.2657661 -1.0774845 -3.7033377 1.1916393 -2.9573772 -1.2252781 -4.1073575 -0.016381338 2.385567 0.2445792 -1.627764 -2.2680633 1.6395385 -0.42602277 -5.044855 -1.4766991 -0.47372708 -2.1644695 2.9378457 -1.2855877 2.149322 1.1783974 -1.0089395 4.901311 1.7702541 -0.09794624 -3.804938 -3.2619655 4.5693717 -2.0096457 2.89047 0.82841426 -0.41079712 1.3165277 2.1340494 -0.442358 -2.553237 1.2033147 2.7882364 1.5485092 0.64070606 -3.996593 0.73239785 2.5371003 -2.7257748 -0.6347709 -0.005679313 1.0204645 6.8951073 -1.8208287 -2.278839 1.4548714 -2.3830295 0.21253231 5.9236298 -4.4876013 -3.5706773 -0.121959105 -1.6101495 1.0431237 2.3193145 -0.9306869 0.33884802 -2.6938274 0.04613179 -0.18251006 -2.966605 0.6344392 2.666812 -1.4762051 5.7862196 1.100848 -2.3450983 -2.764728 1.5074459 0.2508179 3.9011593 -0.5609646 1.2549298 -0.16131729 3.869403 1.6264372 -3.0849068 0.053456843 2.682643 1.8103446 -3.7131886 -0.41471475 1.9974923 1.1456299 -2.6360576 1.5522125 -0.39193714 0.37796474 4.1572747 0.9463916 1.7146256 0.35246733 -3.000813 -1.8058977 3.5801787 -0.27806598 -1.4018857 -1.2998582 -0.38354006 -7.0454025 3.2041101 2.8568845 0.76634747 1.1711166 -0.071589336 -0.24010876 3.5811827 3.4933968 -1.8111267 3.7088566 -0.41165754 1.3564156 2.7925706 0.33205765 -0.9161909 0.51430076 -1.544906 -2.4979513 -0.31586057 -3.6736157 -3.23573 -0.50054497 -2.4489865 -1.9989738 2.922685 0.6505267 1.9986597 -1.1860001 1.5242716 5.7358103 0.8638191 0.3752277 -1.6770055 -0.041320913 -0.77453506 0.44269583 -1.3675056 -1.375968 -0.0025145337 -2.5674987 -1.8885294 0.71808785 -1.093919 -0.78117645 3.0067794 -1.7867205 -2.0643816 1.0439519 0.029259227 4.19029 2.014479 -0.19208202 -3.1716914 -0.3357051 1.3241888 -2.6070778 0.3306816 -2.1568134 -0.011356756 -2.16577 -1.2933406 2.0101128 -2.7499514 -2.234787 -0.5956505 1.7376263 0.11659179 3.3822794 1.7215579 -1.6170077 0.27688986 6.0490785 5.439508 -1.5964657 1.6159761 1.5178514 1.8453851 -1.5461485 -4.481546 -3.6098506 -2.4036086 4.156526 4.641955 -3.4958189 4.0485034 -0.81278753 4.3530874 0.4944953 2.9642966 -1.1244459 3.9397068 -1.2493639 0.2573673 -1.9032428 0.6656937 0.13039382 2.9200046 1.9238029	2-hydroxybenzenesulfonic acid is an arenesulfonic acid that is phenol substituted by a sulfo group at C-2. It has a role as a metabolite. It derives from a phenol.
25201573	-1.8942623 0.8679241 0.9838492 -1.4567024 2.5912454 -2.1833901 -3.4106493 2.3742712 -0.55975866 0.83827615 1.1347194 -1.8889123 1.9799004 2.2432544 1.1139607 -0.7969729 -1.7231936 2.1141086 -3.0908163 0.7969467 -3.2318423 -0.15054753 -2.1551003 -2.4613917 -0.68394995 1.70856 -0.8876003 1.8496678 -2.175137 -1.0047928 -0.063826725 -1.4856954 0.81194 0.2113234 0.7575265 0.5901972 1.2383198 1.7813361 1.0129328 0.026224434 -0.9991162 -3.318608 -0.67762935 -0.4036144 -2.2387319 -0.14684726 2.3355045 0.11890067 -0.4989998 1.2421638 1.9724157 -0.32093796 2.7228837 0.96399105 -0.12428631 -2.1095202 0.37522328 -1.664863 -2.3823307 -0.717106 -1.0670156 -1.2568359 1.3237139 1.4499344 -0.2247704 0.44643945 -1.5159596 -0.46319437 0.9345776 -0.5630689 -0.803167 1.9025567 -1.1073991 -1.3902853 -1.2226188 1.2708292 -2.497012 0.2504093 1.1709884 3.3959656 0.7483703 0.36213666 1.6997926 1.5131317 -1.0086552 0.15954797 4.217437 0.6798109 1.62395 0.7360859 -1.6551079 0.67669266 -0.2912122 -1.192704 -1.4317417 -0.13882655 -0.81833005 1.5121871 -1.779692 -1.1764332 -0.9138584 1.0915141 -1.3961953 -1.817543 0.9020216 -1.0026739 2.509959 -2.0596695 0.52504164 1.3023547 -0.39451724 -2.878782 -1.1765915 0.013634415 2.9927704 -1.2563789 2.6423259 0.25625485 2.8456411 1.7928524 2.6904738 -0.38812256 -4.062431 -0.35145637 2.270211 -3.3736467 3.1697056 1.9192637 2.5874765 1.0124347 3.057136 0.28239864 -1.9277736 0.43527478 3.372725 1.5995365 0.71973974 -2.2633832 4.3321967 3.2130132 -0.7178718 0.1213862 2.1522899 2.911044 2.7931106 -3.5557785 1.0819132 1.5732325 -4.599429 1.5540773 2.2912016 1.9018669 -5.3483357 -1.7438539 -0.29045355 -0.19649489 3.0794098 0.7118552 2.38471 -1.9894264 -0.4395333 2.0857394 -2.0414972 -2.2545052 2.005917 -4.019671 1.5869353 0.64806724 -0.9782151 1.1541196 -0.8277929 0.06334864 1.8327882 -1.6222136 1.306942 -2.0109806 1.6408963 0.30129987 -0.7286675 -2.4549184 2.6454098 -0.3257425 -0.39706454 -1.5534639 4.100467 -1.8200161 -1.9816635 1.3821429 0.41788572 0.98492867 6.512324 3.29852 -1.6175004 -0.87028307 -2.9887328 0.13095225 -1.1045517 -0.31804857 0.8428345 -1.1981497 0.3652769 -3.148734 2.0353994 0.50101143 -1.6796182 1.5802237 0.6383121 0.9450461 2.74511 3.139781 0.16801514 2.4092023 1.6512911 0.67627597 1.0562248 0.38547194 -1.2553425 1.7539371 0.25505084 -0.9718122 0.94879913 -2.7067728 -2.1907444 -0.4297716 -3.1306775 -0.90072286 0.25736013 -2.2914536 -0.13978086 -1.382663 -2.5768712 1.872758 0.04748325 -1.1218524 1.5559334 0.6964805 1.7925273 0.7573141 1.8702278 2.2399163 1.6593273 -1.2596008 -1.8283986 -0.80623084 1.8486028 -1.3847425 0.77789605 1.2506021 -1.480744 1.5522124 1.9792683 1.2121142 0.73557276 0.77188164 -1.604352 0.56426316 1.7224541 -5.5375805 0.37335342 -1.0725322 -0.09384005 -0.14852446 -1.0658375 0.5286533 -0.8227088 -0.21672752 0.0032393336 0.14666338 2.2573395 1.4131849 -0.9478455 1.210367 0.7609311 2.2293758 3.933048 -2.736656 2.036227 0.1102941 -1.7611597 -1.1548703 0.59542024 -2.591749 -3.0707784 0.9234429 3.394308 -2.504564 0.2949749 -0.5399869 1.226837 -1.4198351 2.9108932 1.1533601 0.85504794 -1.5613585 0.057096303 -1.14403 -0.42876613 -0.57441026 1.4191103 0.59077364	Histaminium is an ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a histamine.
439983	-0.8610805 1.2633845 -1.1867565 -1.9783664 -1.1086953 -3.401371 0.42820966 1.6464489 -1.033513 0.8807585 1.0864029 -3.3189607 0.011159998 -1.2397928 -1.0147297 -1.3066931 -0.25888404 -0.78778833 -4.6438665 1.6397448 -1.9433975 -3.532176 -0.8510263 -2.6159031 -0.7761562 0.13485733 0.72601473 1.7141688 -1.3091807 -2.933331 0.038565747 -1.3706589 0.7219097 1.967023 1.2447071 2.091548 -1.1654085 2.3580818 0.96544313 3.0722647 -0.86126065 1.2356079 -0.5969497 -0.727761 -3.1810842 0.6161782 -0.32499057 1.0191615 -1.0216521 2.4303257 2.0855718 0.73462945 0.10492176 1.5159649 1.7054157 0.33778393 0.41563037 -0.16832659 0.18716374 -1.5769705 -0.2547193 -2.2084084 2.5573654 2.8533702 -3.2982886 2.2339144 2.2398117 1.0480493 0.05261199 1.4563494 1.4770547 2.1703975 -3.14663 0.03467474 -1.6524982 -0.56998706 -1.7481272 0.6009084 0.4317318 2.3505337 -3.3300338 -1.5021805 -0.77231467 2.074323 2.3709855 -2.347882 -0.36562333 1.2482505 1.8041131 0.3333974 -0.88467526 0.48359862 -0.34122363 2.5216203 -0.9247339 0.99253184 0.91477764 -0.86175776 -1.362508 -0.45554864 1.6972135 0.044759013 -1.4425256 -1.9723063 -1.1591587 -1.0522394 -1.1912858 0.17954499 -0.5625386 0.6646694 -0.9192067 -1.149037 -2.9216301 0.17094211 0.1833751 -0.74571705 1.4739193 2.1356583 1.0994385 2.307306 -0.12796739 0.2931808 -1.7186403 -0.8633747 0.022962213 -1.5354584 3.5371194 3.3594122 -0.72956866 0.14843825 3.300463 0.87672323 -2.7944534 2.2394414 2.7036314 -0.25454593 -1.147992 0.6747972 5.9485855 0.5200589 -1.0169103 -0.19426098 -0.7965128 2.2203865 4.287667 -4.677017 -1.415271 2.2542155 -1.592197 0.7852239 0.5559111 -0.6915954 -3.288668 1.090876 0.44554368 1.1185504 3.3881748 2.0868475 2.3698566 -1.0523205 -3.2604685 0.37670198 -0.3716133 -2.538626 -0.09310993 -2.721597 4.222278 2.2439547 -1.5881997 0.411475 -0.16822527 2.3025506 1.6414956 0.8923988 -0.5449788 -0.51298964 5.3708897 3.0623426 -2.68495 -3.8043034 1.7814851 -1.5573363 -3.5090742 0.21301246 2.1574156 1.7248768 -2.4672365 0.24245203 1.7362101 1.1598862 3.079824 3.1182275 1.966461 -1.803359 -0.7958718 0.60261226 1.4752114 1.0886046 0.8002941 -0.81185824 -3.192213 -0.9761311 0.56330097 1.3247133 -0.1599429 -0.50534785 1.8497381 0.1723404 1.9898765 1.530439 0.7903074 0.33659685 0.204467 -0.187026 1.5334158 0.48921877 -1.8459347 -0.4494965 2.329011 0.35917905 -0.9137668 2.8295689 -2.2324998 2.0669572 -4.2740173 0.99999934 -2.0497692 1.5039732 -2.4845147 1.9844646 0.7310468 2.4455469 -2.4819536 -1.7366717 0.87402713 1.0132121 1.2893718 -0.5874935 -1.1262628 -1.3976098 0.5848745 1.0198269 0.17049295 -0.2168971 0.2307932 -1.7442044 -0.66150117 -0.35351986 -1.9808813 0.088088885 2.5621397 1.2889293 -1.0650038 1.0102618 -1.3885735 0.32601136 2.3101702 -2.0761008 0.81215775 0.28707245 -0.13526314 -3.1732743 0.21455479 -0.63976204 0.79090255 1.0127646 2.0277026 0.73834324 1.939168 -1.5172558 -1.5696316 -0.023800947 1.6590387 2.492567 2.04212 -0.1498399 -1.2510172 -0.8131554 -0.5103559 -1.0916874 -3.5220232 0.23372516 0.42336655 0.3454324 2.231495 -1.350922 1.1975269 0.39935577 1.8414029 -0.49977553 4.2889333 -1.1725041 1.8088435 -1.8170435 -0.7996339 -3.5910459 0.5762514 0.31085348 1.955444 1.7031542	(R)-2-amino-4-oxopentanoic acid is a D-alanine derivative in which one of the methyl hydrogens of D-alanine has been replaced by an acetyl group. It is a 2-amino-4-oxopentanoic acid and a D-alanine derivative. It is a tautomer of a (R)-2-amino-4-oxopentanoic acid zwitterion.
136032517	-1.3692563 11.12522 -2.2079475 -0.08251506 -1.6351984 -7.5387063 -3.4337096 2.932437 1.1362995 0.78970736 5.753318 -7.773572 -0.4992327 9.3026705 -1.0484297 0.258218 -0.47645587 1.2967324 -15.103579 6.4077883 -7.400307 -6.0667615 -6.3714223 -3.0129485 -6.772369 1.6762626 -0.7966224 3.9094217 -0.4491221 -3.3502083 1.5128473 -1.6617786 2.7344222 6.855124 7.3757167 5.5013247 -1.0172222 2.5743792 -1.1902733 -2.5644217 -0.97523904 0.25735253 -5.122764 -4.8629713 -5.0050483 -0.1048805 2.6629019 1.6144345 -0.92091787 2.413853 6.157811 -1.5969545 1.8206286 4.0208826 2.6828992 -2.4507551 2.9290335 -1.0322764 -5.6648536 -3.6191883 -0.008254129 -1.2954826 3.980775 6.506637 -2.9746127 -0.6841657 2.7551413 5.9364834 -0.17734833 -0.01173361 0.7514559 4.0324273 -7.676726 -2.7571557 -0.19396782 -0.16361144 -4.59294 6.784689 5.537694 6.0066233 -1.3174816 -6.491549 1.6204991 4.0810347 -0.83170974 -1.3557336 6.2717175 3.1740687 7.831163 -4.1568623 -2.976715 -3.5234294 1.0917122 -0.49341664 -3.015186 6.8652425 2.9322875 -1.8099518 -0.6177168 0.42422777 3.4055674 -1.6018304 -8.36266 -3.9887836 4.299215 -3.57237 2.3161607 3.1956887 0.16819794 4.8863077 -4.796954 -5.439237 -4.0929675 -2.4980521 9.140709 -1.93104 -0.42650843 -0.82053554 4.466432 4.685361 5.166143 -0.24642056 -14.92489 -2.0592942 5.3149447 -4.2766466 10.761155 5.4214196 -1.512668 6.0952067 5.043638 1.2283128 -9.290361 3.71134 13.695524 -0.7614005 4.6061063 -0.61289203 10.63405 6.8572893 -0.2994962 -3.806914 0.69864166 7.877959 9.2649355 -4.0268354 -3.02309 8.94953 -5.716141 1.3646337 5.1747417 3.1598535 -16.930475 -0.7885807 -1.0301802 0.09508249 12.789475 5.058849 4.66795 -6.8452086 -1.9109855 0.2168349 -10.457205 -2.60817 4.1578097 -6.3588257 10.901103 2.829001 -1.5818481 -0.7848827 -0.6671723 0.2677761 5.924908 -6.5506406 0.7551352 -0.9941093 8.573679 4.432786 2.3999493 1.6594477 -1.8875924 -3.1262121 -2.756703 -1.3651788 7.9137397 -3.7120554 0.89537156 2.470187 5.1084237 -2.5201523 8.183773 6.5862684 0.82055414 -3.9889798 -4.0749164 4.0814953 3.022394 -2.058342 -2.3534818 -2.7609138 0.8797438 -4.399899 6.878051 5.4298153 4.530937 3.8555458 0.30080023 -3.7694106 5.114508 3.807585 3.9318323 5.749157 2.3713567 4.965673 4.7620063 3.288409 0.8398488 4.816792 1.292829 -1.2095938 0.2587905 -11.886493 -2.4191172 2.7235641 -8.902346 -5.7171335 1.1808138 -4.101528 -0.50528234 -2.926926 -1.5932038 4.8566318 -1.1131678 -0.69370854 1.3400593 -2.1820319 4.7939835 -0.14382482 1.8474737 -1.7869678 2.796563 -6.141712 -2.8452656 -1.6283537 4.8976674 -2.432065 -0.13011394 -0.89620423 1.5752012 1.6079247 6.8465295 2.221737 1.3186139 4.633329 -0.95872086 1.6003929 2.4326339 -8.4452505 0.2237669 -0.038714122 -2.0732656 -4.7219415 -3.5587034 3.8612046 -2.7328322 0.18507026 3.1266687 -0.5858404 3.2732403 -1.203904 1.7932802 4.01874 -0.91374975 -1.9373435 8.634703 2.8954828 3.9335897 -3.7456536 0.22505204 -1.9292216 -0.2521533 -4.537718 -2.7172506 3.1207178 7.0548306 -5.737767 -2.2661073 1.2490872 3.5084982 -3.727657 1.3571634 -4.7791557 8.454908 -6.0224857 -0.8467921 -6.2131267 -2.6094232 0.38920385 2.2435405 2.7518892	7,8-dihydroneopterin 2'-phosphate is a pterin phosphate that is 7,8-dihydroneopterin carrying a single monophosphate substituent at position 2'. It is a dihydropterin, a member of neopterins and a pterin phosphate. It derives from a 7,8-dihydroneopterin. It is a conjugate acid of a 7,8-dihydroneopterin 2'-phosphate(2-).
7253	-0.2842062 1.4028039 -1.3039232 -2.107693 0.5992801 -2.8395422 -1.9376175 1.5239694 -0.8983279 0.7653501 3.3857477 -3.6038792 1.4502733 5.2281194 2.97623 -0.23162885 2.2770867 -0.17449194 -5.1090145 1.9366833 -1.0887152 -2.724482 0.73945403 -2.5110433 1.4262031 -0.36478987 -0.0633114 3.3632634 -1.167464 -1.4623803 -0.093136095 -0.37538663 1.5573361 2.1288576 -0.1897082 2.1265838 0.53486365 1.0848963 -0.1803349 -0.875243 -0.6433798 1.1755913 1.2748785 -3.2423048 -0.030573942 -0.5334988 3.7358599 -1.2455095 1.1229525 3.5983303 2.3624408 -0.1291278 0.6810502 1.5011698 -1.3483137 0.7050563 -2.7909267 -2.3178256 -1.1460305 -0.072198264 -1.588298 -0.7502663 -0.24459979 -0.17853564 -0.92796373 -0.64163625 -0.16909632 0.9671856 -1.2607454 1.6941905 1.6913629 0.49108413 -0.15059061 0.0039947033 -1.0179368 -2.0824232 -2.6999555 3.1249456 3.6756606 2.6213684 1.1879631 -1.5622681 0.17575312 -0.21029052 -0.31690878 -0.7711097 0.37959337 -1.3013645 3.6380153 -1.8048598 -0.6924661 -2.4724863 -0.22011003 0.36744666 0.8514121 1.185707 0.48770556 1.0942181 -3.1199837 0.1800636 -0.45314312 -3.7604566 -3.3847136 -0.7270058 2.664551 0.53076935 -0.76558506 -2.4130058 1.2679558 -0.88268846 -2.0677574 -1.1731324 -0.8875421 -0.85995644 3.2081146 -2.1306517 1.9781039 -0.69109035 0.07750387 2.6418839 1.0897292 0.50214416 -2.3684287 -1.6172181 3.318621 -3.1203678 1.4805311 2.0764494 -0.8762109 0.9341882 1.1792237 0.7119668 -3.6436908 -1.1235828 3.4857807 2.3866467 -0.38623506 -1.065757 2.303151 3.1818433 -1.3922557 -0.69132555 -1.5182575 1.6018833 4.8622937 -3.697039 -0.79524904 0.58875656 -2.8964198 0.7764116 3.44681 -1.6273137 -6.4417834 1.2883016 -1.4727825 1.1089437 2.2034957 0.70899755 -0.80305076 -3.6239898 -0.69070184 -0.38392973 -1.2401979 -1.3145939 2.9785259 -1.1751182 4.5107403 2.2936087 -0.828191 -2.0674372 -0.36936894 0.5673173 3.1347017 -0.68149054 0.92090905 -1.2543902 2.2033176 0.9408667 -1.8434888 1.4471855 2.7531755 -0.56516075 -3.7091327 -0.9522915 1.6387941 -0.58441305 -2.8553162 0.89037114 -1.0981387 1.4466978 2.5350993 -0.22395793 -0.08786032 -0.50904036 -3.3395376 -0.4779858 1.216032 -1.5528522 -0.61905086 -0.89761955 0.7380996 -3.8951223 1.169998 1.1508474 -0.59851044 -0.5665986 -0.47847548 -1.2363921 2.8056104 1.3781381 -0.5072762 2.9811685 -0.03504177 0.26305097 1.3527217 -0.05619988 -0.8994131 2.0845008 -0.01362963 -2.2198298 0.7859238 -3.2903593 -2.8459663 -0.7127897 -3.1370332 -0.61703646 2.862791 -0.77239615 -0.14319243 -2.4644618 2.1861262 4.456551 0.7030951 -1.1822157 -2.1006715 -0.047073014 -1.7067213 0.8798156 0.4012822 -1.4831405 0.54278433 -1.844478 -1.5003997 0.092748076 0.21717808 -1.3159065 0.76392657 -0.10137115 -1.24541 1.4086481 0.012717862 3.369155 0.778422 0.2913492 -1.4071082 -0.3720721 0.6505596 -2.0192337 -0.008817881 -2.4421759 -0.15046366 -1.4724126 -2.6840065 1.820497 -3.7062564 -0.20731503 -0.12255048 0.2034786 -0.40303552 2.235082 1.1606885 -0.8292608 -0.24998116 3.8915865 3.0855641 -2.1973977 2.0693226 2.697361 1.0457346 -0.22012894 -3.2216585 -3.0721781 -1.9361991 2.6895447 2.1771035 -2.3037713 1.572551 0.20297714 3.00587 0.8526509 0.27776968 0.48565632 2.6977942 -1.2798564 0.04630886 -2.5488029 1.2519971 -1.0311453 0.5096235 1.1291337	Toluquinol is a member of the class of hydroquinones that is hydroquinone in which one of the benzene hydrogens has been replaced by a methyl group. It has a role as an angiogenesis inhibitor, an anti-inflammatory agent and a Penicillium metabolite.
23657875	0.90220225 1.4637451 0.40337616 -0.28536054 -1.2192292 -0.6192373 0.08808747 0.29728714 -0.09889455 1.7139944 1.844349 -0.5341259 0.43266025 0.5864211 0.41413695 -1.5931358 -0.28148228 -0.34570563 -2.011423 1.1868668 -1.2874144 -0.55326056 -1.8382856 -0.16722605 -1.9819484 0.4950649 -0.7848505 0.41965333 -0.30291817 -1.4105996 -1.2228411 -0.16315019 0.7375351 1.4100012 1.3713036 0.14595684 -0.09361184 0.8490395 0.823278 0.72378385 -1.0931772 -0.92731756 0.24928318 0.21004133 -0.40792644 0.8977769 1.1311978 -1.2014062 -1.8879156 -1.5532625 2.071375 -0.75355506 1.349118 0.9625059 1.2752281 1.0619967 -0.19115919 0.007868372 -0.59644103 -0.19793294 1.2186507 -1.20762 0.06907273 0.6138607 0.31030205 0.65315783 0.6373849 -0.14262284 -0.2237361 -0.5216581 0.12741086 0.22144797 -1.6534531 -0.35562828 -0.902117 -0.4105074 -0.230421 0.039253436 0.42020202 0.29352042 -0.12634939 -1.1612983 -0.6303584 0.53670645 -0.44781044 -0.631309 0.94287115 1.3442361 1.0488802 0.37629342 -0.5278082 -0.3866065 -0.49355385 -0.5107225 -0.77328455 0.24862386 1.7608719 -0.5116432 0.24966457 0.6834119 1.5681809 -0.031590678 -0.63292116 -0.13060167 -0.6010738 0.17107026 0.5101144 0.4361056 0.7373781 1.4660792 -1.1575576 0.6190101 0.10140576 -0.47270223 0.86213416 1.1471815 -0.7206846 -1.3572965 0.4755519 0.35647517 1.2287545 -1.2362617 -1.6638564 0.042246357 -0.25592792 -0.86874616 0.9395363 0.9008142 0.50056183 0.9931169 -0.23348401 -0.93785477 -0.78683597 -0.08520834 0.888539 0.24985446 1.5107821 -0.6292222 1.0999889 -0.8140228 -0.001697661 1.5157318 1.0613414 0.46210018 1.621344 -1.0004807 -0.9800574 2.0538583 0.13155356 -0.08470057 0.19613318 -0.43289995 -0.8302343 -0.062240638 -0.1621475 0.493205 0.4371784 0.755536 0.17268112 0.60367644 0.42911175 0.6113498 -0.9478986 0.7319387 0.37505102 -1.4637891 2.3480985 1.0064936 -0.69312805 0.35745162 0.6777324 0.46463007 0.65280277 -0.3010515 0.662113 -0.8157242 1.544733 0.43359584 1.0071607 0.0319189 -0.5384904 0.3763446 -0.6442544 -1.0535626 -0.34200588 0.1886211 -1.4777108 0.7572069 0.9007944 0.047781404 1.8171353 1.7721016 -0.26098374 -0.2996238 -0.74062186 0.32789332 1.0429442 -0.53924483 0.5858743 -0.15693243 -0.6675654 -0.10824082 1.2673782 1.3254781 0.23122163 -0.428423 0.21459413 -0.043473743 1.3591201 0.7626648 -0.6549321 1.2952615 0.552146 0.5170055 1.3068169 -0.21884756 -0.6047102 1.1198429 0.60216635 1.1557769 0.8560628 -1.8700348 0.0052006543 0.43925807 -1.5958741 -1.4271972 0.9339575 -1.1659672 0.4218617 -0.34883487 0.40035683 1.5692875 0.5316436 0.309015 0.6505522 0.009623472 -0.2808535 0.09254941 0.12881257 -0.46266207 1.2080792 -1.0699463 -0.8016587 0.47716936 -0.1709303 -0.08479449 0.49573314 0.33897066 -0.91653454 0.22588687 0.21829745 0.56239736 1.3506184 1.4545374 -0.08665806 0.29617926 0.14237607 -0.9662451 0.3607907 -0.6199529 0.16085741 0.31124744 -0.6401171 0.19235556 0.25483838 -0.8029576 0.19153166 0.32903865 1.4955075 0.3695282 -0.24873054 0.8204505 1.2280812 1.0163047 1.675994 -0.44638723 1.3927072 0.58708525 -0.5558266 -0.3503127 0.2586024 -1.1430271 -1.7834644 0.52051055 1.6114492 -0.71039385 -0.3326356 -0.13036709 -0.20379102 0.998479 2.272178 -0.021918122 1.0242466 -1.0315177 0.7379384 -1.16758 -0.55533004 1.7353764 1.7220744 -0.6410375	Dihydrogensilicate(2-) is a divalent inorganic anion obtained by removal of two protons from silicic acid. It is a silicate ion and a divalent inorganic anion. It is a conjugate base of a trihydrogensilicate(1-). It is a conjugate acid of a hydrogensilicate(3-).
21778345	3.8164182 2.9663029 -4.9103785 -3.5480855 -7.6810246 -2.641403 -5.1360674 2.8686116 -0.274378 8.139649 7.4072366 -7.632236 0.47499472 17.85434 4.574629 -0.8588186 15.842707 -0.7242892 -13.275479 3.781814 -7.319401 -8.295505 -6.3812118 -3.5073278 -6.825754 0.21185756 -1.9248928 20.031116 -1.4938298 -4.849249 1.0983844 1.921107 2.9517534 8.497108 9.676015 2.321231 0.8906421 2.9029975 -4.0492196 -1.8385608 -5.290247 0.7607881 10.465564 -9.143315 -0.31610435 -4.5089965 8.170324 -4.847829 -1.2022543 6.1190834 7.9258904 -4.6179934 6.089022 4.190875 -0.0989126 10.528974 -3.85284 1.9689739 -1.4620091 -1.0029333 5.0527377 -5.751846 -4.323021 9.205476 -0.99723625 -1.333708 3.423422 2.5565145 1.6468838 1.7418216 -2.1918626 1.5349898 -5.142337 -0.11987671 4.214622 -5.074039 -2.115587 13.050716 11.680863 6.0638833 -1.1197307 -2.2780151 1.2200509 7.842455 2.4548163 -7.413284 5.041441 -6.273011 17.165094 -7.865062 3.1367486 -5.988864 -3.7083926 -0.72516865 -2.4910092 8.311606 -0.270774 3.039407 -3.2409792 0.8139287 1.3842075 -13.006006 -9.309667 -0.99745756 6.731455 5.16231 -6.7018847 -6.601404 -1.593319 8.456454 -10.11074 1.813104 0.4593176 -4.311315 8.638758 -5.208588 0.051932096 -3.1762364 7.6559744 11.085863 1.5326672 2.0014386 -4.947731 -2.7672558 8.894172 -13.726751 9.7242155 4.7533784 -3.750444 11.769438 4.2358456 -2.0442276 -15.07048 0.40966138 13.166992 6.9393606 4.118869 2.4362457 9.732638 10.274348 -9.10041 -1.320834 -0.821079 7.269423 3.990602 -9.822384 -8.933991 6.0560417 -8.84332 -1.0094153 -1.7591143 -6.4468493 -15.896591 5.2535768 1.9913858 -2.7667983 5.1747746 3.680522 2.2595758 -6.242072 -1.570664 2.0997071 -7.925921 -6.202548 -7.1792784 -1.1955125 11.069408 4.889397 -3.256269 -6.0060134 0.6285609 5.9923563 4.7974687 -3.1116233 -0.7612896 -5.540185 0.050705165 6.0392838 -3.671339 6.6877856 1.6272643 2.8716753 -8.582814 -2.1046681 5.2508783 -1.3999364 -7.0657644 4.776579 0.06061759 1.8212818 8.371441 3.42281 5.2208996 -5.362433 -0.5825504 0.8841683 7.5259285 -4.7254896 1.7060114 3.2307742 4.489878 -4.700019 7.1810265 6.8283257 1.9437548 4.919259 0.7969426 -4.054315 3.7293458 5.8014774 -1.336693 5.962036 -2.508238 -3.9314222 7.5058327 1.2760946 0.99384785 -0.47847915 -0.07037544 3.246524 8.069224 -10.882104 -5.6503425 -0.047958754 -4.057383 -7.299089 3.4332893 -3.6289804 3.7131066 -0.8566061 2.7234507 3.7317715 8.78929 -2.542582 1.1412914 1.8575104 0.34299853 1.2685164 0.44748437 -9.448865 -2.965776 -6.9396644 -8.813075 2.9875624 -4.9073906 -1.81084 3.7350607 4.498114 -5.537959 -3.5844517 2.9500165 6.7666807 4.727393 3.8414836 -3.4204593 6.1924796 6.864622 -7.564337 3.5768538 -3.0250823 -7.689637 1.015898 -6.932798 0.9211524 -11.713998 -3.5153341 1.5631418 -1.2332737 4.8979316 1.4661844 0.9912095 -4.867262 -1.9898651 15.6104555 11.277373 -6.157952 -0.7259126 5.594604 -3.8272026 -7.7870607 -17.886944 -7.838722 -8.789434 3.7933016 3.0063348 -10.330153 -10.722006 -2.8343809 13.087657 5.4028716 3.0731843 -0.28905153 17.090332 -1.7563639 -2.0304353 -15.096686 5.0031843 0.73715734 2.7240076 7.1292915	Bromophycolide A is a diterpenoid that is a macrolide isolated from the Fijian red alga Callophycus serratus. It has been found to exhibit moderate cytotoxicity against several human tumour cell lines via specific apotopic cell death. It also displays anti-HIV, antibacterial, antifungal and antimalarial activity. It has a role as a metabolite, an antineoplastic agent, an antibacterial agent, an antifungal agent, an antimalarial and an anti-HIV agent. It is a member of phenols, an organobromine compound, a tertiary alcohol, a diterpenoid and a macrolide.
91828256	0.96860945 8.309195 -8.286583 -2.372076 1.7173517 -7.2572837 -10.484534 4.9976916 -3.937803 7.6729765 7.4936676 -10.573075 1.8169655 11.26756 7.5702677 -4.09554 3.9184918 -0.81748915 -13.143054 3.834545 -4.3168254 -5.1951423 -1.6963321 -3.64926 2.7640696 0.501486 -3.3756924 8.566455 -1.7730402 -9.612765 -1.0673213 -1.1646023 3.9370096 6.0035048 0.047666244 5.8212204 1.0885835 3.8982499 1.4382242 -1.5543153 -2.0277786 4.550553 4.1246157 -7.803 -1.5916374 -2.2555532 8.634824 -5.9119673 -2.5259528 4.909343 7.8773174 -2.450674 5.3498735 3.922803 -1.0400603 -1.0283079 -4.163659 -8.912009 -4.9726567 -1.1230944 4.2048526 -2.049624 -1.3846385 -1.8572071 -3.47735 2.421134 0.33014256 4.2025957 -3.786623 3.1439111 2.3913329 1.1228573 -5.2511334 -0.71615475 -2.1930094 -2.1260521 -4.9798856 5.5343266 9.93656 9.182278 4.2256036 -4.884327 1.2541801 2.1770122 -1.9893053 -2.173812 2.2005384 -2.3256269 7.5047307 -3.068453 -2.6977594 -5.415603 0.2864371 -0.14295962 1.4897529 2.5157886 2.2178345 -0.97116655 -8.238296 -1.218333 -5.319987 -7.2375627 -6.666375 -0.9932042 6.100453 0.035985388 2.6656353 -7.1332774 2.3951337 1.2678218 -6.080025 -2.0060244 -5.2949753 -2.9789546 8.508426 -1.2459742 7.247251 0.43397754 -0.229832 7.141605 3.2604039 -4.3085995 -4.9523025 -2.1966288 7.70917 -6.1774487 6.6098313 4.8678846 -0.3095075 4.620173 8.0124855 2.3905363 -7.472926 0.5794853 5.3381677 3.312382 -2.0979197 -2.9526217 1.430935 7.4661508 -1.9717468 -1.6596295 -1.0907037 1.8677596 9.856208 -5.416149 -2.397624 1.9837538 -7.9015126 1.591611 9.671105 -7.720022 -13.481927 1.5076116 -3.6960487 -0.84898686 5.211902 1.0811288 -0.5942756 -7.6263304 1.7634442 -2.0920312 -4.7826877 -2.5380569 8.970809 -4.127152 9.5048895 5.5940723 -5.0077143 -4.049637 -0.112686515 -2.0074832 7.432992 0.27983752 4.933156 -3.8474774 5.185674 0.5210153 -3.2660353 1.182846 8.1695385 1.383146 -5.8965716 -7.27352 4.101483 0.87197495 -11.489811 5.042048 -0.34852228 1.3203564 9.338193 -2.032545 -1.8717419 -0.40309525 -7.563262 -3.247325 3.6475208 -0.7898188 -0.05375416 -1.866748 -1.218504 -13.803173 0.12818599 2.531761 0.6820505 3.3089707 2.1187618 -5.2708282 8.5368805 3.7195222 -4.238738 13.561067 4.018242 2.4596076 5.4490385 1.4911803 -2.28207 6.904817 -0.8869585 -5.7180467 3.526189 -13.413341 -8.849913 -3.1437683 -7.70014 -0.3516111 8.610933 -5.437891 4.8541822 -5.3265314 4.7492514 14.846164 2.4549844 -5.533292 -2.262724 2.485424 -1.6248144 -0.18270262 3.8690393 -3.997679 0.28766018 -5.131382 -4.367287 3.3788235 -6.713663 -5.5508666 7.0794053 0.7208175 -4.9037786 2.0680294 1.6003345 7.7136936 5.509888 1.2164874 -3.2739398 2.1102178 3.1435802 -1.6851132 1.0446893 -9.710369 -0.6059628 -2.0087786 -7.0462556 5.5304356 -7.7143974 -1.1878659 -1.4182897 0.60337853 -1.6135476 7.0042367 1.1638538 0.39684716 0.6332935 7.0743036 9.462606 -8.939441 5.821091 8.507981 2.7015746 -0.20151049 -6.5476995 -8.823118 -1.8819034 9.252776 4.748526 -5.401742 3.5428007 1.7008435 2.8013082 -1.3244052 0.080612615 2.6566722 6.3018928 -3.0734887 1.3032032 -5.0510097 4.76859 2.0053353 -2.160139 5.188058	Magenta II(1+) is an iminium ion obtained by protonation of the imino group of magenta II free base. It is a conjugate acid of a magenta II free base.
51041990	-4.001531 0.81935215 -2.0776548 -3.9039629 -2.1866474 -8.814383 -5.782972 1.7177396 0.8412126 1.4590046 11.073948 -11.384376 1.3222356 17.118662 10.204318 -1.135791 7.597305 -1.2600665 -16.338387 4.699625 -2.8816519 -8.190021 0.15574831 -8.362295 0.33191174 -2.423953 -0.6896615 12.461527 -3.7449653 -2.4437888 0.398381 -0.5902177 5.623912 4.2402816 2.8739684 5.6833906 -0.21187699 3.0499864 2.713551 -4.362691 1.4935061 1.4618877 -3.1407218 -11.589487 3.9984453 -3.6733897 8.949578 -5.8939223 4.918543 10.330188 7.669029 -3.0809102 4.8532357 8.004528 0.26695168 3.4851577 -8.114227 -5.381103 -4.392396 -3.7739348 -3.1264956 -4.0796795 -2.8794343 5.343064 -2.035752 -2.771562 3.1111436 1.4504455 0.22553878 6.4657454 5.8802257 -1.8478826 -3.835857 1.4805452 -3.5298643 -5.4124236 -10.38296 14.077532 10.581097 7.8174872 -1.2192394 -5.530184 -1.6668184 0.9173462 3.3209703 -0.9060453 -1.8391888 -4.8128004 13.167936 -4.141967 -2.867078 -6.0571876 2.2098072 -0.5152322 3.3957026 1.5648415 4.0925393 0.5839852 -2.873045 -0.4194847 1.0571789 -10.32316 -10.205368 -3.2871652 4.335849 4.257376 0.2518225 -6.38782 3.8350475 -1.0003072 -5.525667 -1.403743 -6.2690043 -0.65043825 7.1385508 -6.044221 0.028994285 -1.3152657 4.660113 10.097557 7.5308065 1.1869509 -2.2544467 -2.0464652 9.32956 -11.183134 8.079291 6.50673 -7.5413575 4.144214 4.1370335 1.2848415 -12.254148 2.2849317 14.90444 6.8485527 -2.3964684 -1.8251524 8.854789 12.139035 -7.653921 -3.358554 -5.037785 7.071109 12.121844 -12.978736 -1.8592588 -0.33017588 -8.815939 1.4699736 7.3941803 -2.7736506 -19.359005 5.436841 -2.9425445 3.571294 8.808783 3.5504756 3.5725656 -10.619827 -7.3265495 1.7235404 -1.9686607 -5.971325 12.190568 -4.1652675 11.539384 8.470759 -3.9608614 -4.105241 2.5507982 6.1713347 6.590473 -1.6412214 0.41026178 -2.1849337 7.333127 4.543942 -5.2947907 2.837657 4.242985 -1.8669447 -11.5966625 -5.198631 5.996517 -3.5211432 -8.172228 5.1166 0.26711553 2.0849187 4.466223 1.0326352 2.8422792 0.61194885 -6.2306504 -0.8873386 5.323424 -4.3151975 -1.5302924 -1.278368 2.6920438 -7.6162677 3.7265363 4.110812 -2.5975432 -1.0962157 -1.5739927 -3.7979758 4.2925787 1.601676 -4.9239135 7.0636735 0.332066 -2.5805094 5.544127 1.4386038 0.77068806 5.928999 -0.31886083 -3.3273418 2.4990296 -6.9948196 -7.115587 -0.3402034 -8.46797 -1.3567576 8.789689 -3.22337 2.5378075 -6.3741384 5.078088 10.803463 2.1690817 -5.0298576 -3.0201921 -0.13915566 -2.408937 -0.3180731 -1.551351 -4.8072424 1.0741963 -4.9424014 -5.0172334 -1.6122532 1.9564483 -0.54791045 4.8222637 -0.42593384 -3.4293861 2.0454688 0.32013723 6.267002 5.312008 0.52426404 -4.009885 -2.6466415 2.8093252 -8.233959 2.2484117 -7.4888315 -1.2217954 -9.150815 -7.140095 5.830951 -8.855027 2.4566631 -0.10119241 2.602914 1.4553303 5.6674275 3.7969656 -5.415178 0.8973744 14.177025 10.631794 -1.3756533 5.224179 6.6455536 4.698034 -1.8175987 -13.955707 -4.8491454 -9.619656 6.979055 8.417925 -6.7144527 4.375744 0.68746084 10.69034 3.1215138 2.624669 1.8184366 9.815821 -2.2383103 2.3351312 -6.3705463 1.8259339 -2.0996468 3.203059 5.5536623	5,7,3'-trihydroxy-3,5'-dimethoxy-2'-(3'-methylbut-2-enyl)flavone is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 3', methoxy groups at positions 3 and 5' and a prenyl group at position 2'. Isolated from Tabernaemontana macrocarpa, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a flavone.
23657867	3.7559628 7.751631 1.2699685 0.5197686 1.457593 -6.7419286 3.3954184 5.638602 3.6941025 2.7133164 5.2876444 -1.819957 -1.9711145 3.3621788 0.45256755 -2.3680887 1.2701719 0.29987466 -7.0753717 5.192872 -5.97222 -5.482099 -6.486863 -0.33424845 -5.3785787 1.2056372 -1.4532498 3.1846778 -2.2684357 -1.9548266 -2.1930258 0.7569024 1.4970783 2.5255492 5.7444005 1.6997122 2.2881632 3.3346944 -1.6088924 -1.1262805 -4.332336 2.2868128 -2.7404618 -4.00669 -5.0359707 2.9893265 3.6512437 -1.563765 -1.3320664 -2.8151917 8.036332 -2.5778549 3.2895164 2.7871404 6.3733025 -1.8454258 -1.2817464 -1.2941252 -5.781427 -3.4784334 2.656385 -2.2610962 3.3964214 4.608827 0.084323436 1.3542179 1.17566 -0.24044526 3.6659212 -0.5385767 1.7004033 3.0265436 -8.374239 2.6164618 0.72914535 0.23115316 -6.331885 1.8685946 1.0031098 0.29378635 -0.13570179 -3.758785 -1.6278177 -1.9914085 -2.4822214 -0.43584946 5.777175 2.801868 3.7815878 -0.99182546 -1.2962421 -0.89128387 2.1383746 -0.81037605 -4.5575757 1.3365519 7.7308574 -1.9988906 5.111641 0.21282265 6.0620527 3.7844138 -4.655491 -1.4973285 -2.6353645 -2.1335423 0.4915738 -0.69693804 4.3240004 5.8418264 -6.298094 -2.2393894 -0.9647805 1.0058818 5.805654 1.7414057 -1.573024 -3.6201236 3.1875818 0.6732402 5.699514 0.13874766 -11.0439415 1.3014054 1.4828041 -5.3632092 6.5794654 5.01311 0.15216202 5.6288424 1.9794753 2.0460086 -5.271283 3.4469118 7.3539157 -0.0066601634 7.828589 0.2194012 6.7284813 3.1773934 1.1110103 -0.15018266 -1.4838797 3.3963878 6.9149003 -5.365879 0.39199153 8.66157 -4.566926 1.540566 5.1879954 1.9857327 -8.632453 -1.6617008 0.17871138 3.7106955 5.7273245 6.7663846 4.485477 -1.3734133 -1.310905 2.106204 -8.150981 -0.09228125 1.9232323 -3.947793 6.9061046 0.66419953 -5.4631495 -1.3167058 4.3681293 5.75071 3.3770578 -2.2298021 -2.3168592 -2.5651562 8.618286 2.5424607 5.662338 0.8910873 -3.2902467 0.39891016 -2.843515 -1.4569943 1.1217947 -0.11852021 2.2926176 -1.4519215 1.3342916 -2.0078733 2.3822105 6.358505 3.1597216 -1.0907656 -3.2680998 2.3920038 3.833477 -1.9059113 -5.031142 -0.66221327 -6.299074 -2.8606315 5.3670993 5.755965 4.0334697 2.7599888 -0.70868987 1.3555499 4.9346447 6.082341 0.4516058 -0.18052834 -1.8575928 1.0893211 -2.2145844 -0.16774102 -0.6757074 3.368635 7.2865467 0.72893226 -4.058169 -2.6291199 -1.1123394 3.2087674 -1.1734213 -5.0779905 -1.4318924 0.029095255 -0.55290574 -1.3706901 -0.36058787 3.9439034 -0.7823578 0.9275695 -1.4553277 -2.4612002 4.1598406 -4.117258 -1.6664104 -1.9583123 2.0127916 0.5733742 -0.13640723 -2.806298 5.3318233 -1.3100545 -1.672869 -0.30113816 2.032708 -1.141401 1.5749664 0.31231925 1.859364 1.0147446 1.3412725 2.7561948 -1.3415083 -4.494691 -0.8361405 1.3650371 -0.10835373 -0.5038577 0.14725061 -1.7193525 3.6720498 -2.1497133 1.2617567 -0.83329856 0.89075834 -2.4446094 0.37654915 3.4598742 4.605354 -5.7017097 5.5300236 4.033965 0.05191069 -6.8545856 -0.41708338 2.32515 4.3259926 -4.607505 -5.4590774 -1.0935657 2.5327604 -5.0226264 1.5035027 -2.765289 -0.025824234 -0.9747891 2.551745 -2.5666687 1.4189116 -3.2044997 0.7762252 -2.0230584 -4.541749 3.653583 3.5169091 3.030919	Triphosphate(2-) is a divalent inorganic anion obtained by removal of two protons from triphosphoric acid. It is a triphosphate ion and a divalent inorganic anion. It is a conjugate base of a triphosphate(1-). It is a conjugate acid of a triphosphate(3-).
122164882	5.1749005 8.571801 1.8439052 -7.7682576 -2.5335536 -7.6280146 -5.237216 4.6899652 -8.413895 7.2028584 10.02915 -7.6641135 4.697597 1.7099617 1.7600563 -6.0512104 5.532973 4.3343835 -13.327156 4.8450804 -3.4120052 -6.3950777 -2.5153956 -11.325456 -6.4278255 5.1447725 6.7694387 12.472444 -6.394016 -7.634746 -1.5448115 -3.8724735 -2.5982347 6.0073895 13.091398 8.014308 -0.4803989 7.8792734 -0.016254991 5.7695723 0.32706875 -5.3746424 -0.008142069 -0.15800065 -8.121048 4.7231016 -1.2321348 1.643483 -3.4334335 2.5521886 7.0237203 5.2511425 4.103988 5.4140735 0.9445672 -4.27015 -2.4296544 1.3853344 2.72195 -4.9509783 0.41066742 -7.3216977 -0.15600768 9.262295 1.3808513 1.2334585 2.8633878 0.41365817 4.819776 -7.7337112 6.470778 0.59479034 -6.3485966 1.7733222 -3.014741 0.52757245 -6.3128104 7.60415 3.2378445 4.792171 -5.499689 -1.064125 1.0415261 9.060016 2.3100452 -2.2846682 -3.7107677 0.04675868 10.347656 -4.8637176 2.6613154 3.338422 7.090641 -0.1967335 -1.4291265 0.4819427 -1.227018 -1.0603346 -1.9812738 3.390961 4.8869767 0.8883537 -6.7784133 -3.4669414 -5.246604 5.431464 -2.7913604 2.0797052 4.2583203 5.761456 -4.9318347 0.37011403 -10.980869 -5.198179 -0.18076003 -1.1266402 -6.163701 7.7624598 4.5573955 11.083319 11.276705 0.35010365 1.3428143 0.9884515 6.4060087 -15.064931 9.182769 10.919841 -4.7896395 6.3558264 9.15816 -5.057257 -5.301422 3.258095 7.768189 -5.1958094 1.9661249 0.0638199 14.45981 3.2851183 -2.8458972 1.5620991 3.2503533 6.3265214 9.224832 -15.796629 -5.6571846 8.411014 -6.2196894 -1.0656748 -0.60774046 -2.3728848 -8.72972 3.263344 0.34061378 -0.35160148 1.3896451 9.033823 14.000863 -1.8763971 -11.82917 6.7634134 0.030121148 -5.561626 7.9754887 -0.23235714 5.657815 10.3192425 -3.7607982 4.650365 -0.7953006 10.003404 -0.3714791 2.7102766 -3.4046068 2.40464 12.941294 4.79939 -7.0222473 -7.002829 3.5694854 -0.43750513 -9.4374 -0.26256573 5.652272 3.9429948 -5.5259423 -1.2474633 2.2701707 6.22527 4.9403872 11.631323 1.6073145 -2.97263 3.2294698 6.709898 7.893632 2.9528656 6.219017 1.7962111 -0.965202 1.466703 2.1877968 1.429369 1.839377 -5.819992 1.9527253 -4.6460476 4.968386 -1.7200233 -0.6467819 3.4189332 6.6246123 -8.121978 4.9679737 -4.2777905 -2.1460676 -5.91659 7.2217417 -3.499555 -2.308266 9.501704 -6.018028 4.9657507 -13.990591 4.201757 -6.7372203 2.16054 -3.5431316 6.091007 3.1128645 2.650983 -0.952526 -3.840221 1.8655119 -3.1453214 5.8480935 -4.038128 -6.6662607 -7.334683 -3.7996962 -2.4801059 0.70269513 -4.5697875 1.8757131 5.023746 -3.204913 -0.49410623 -4.934891 7.91589 8.2900095 1.9259918 -0.29832977 2.4778237 1.643784 -5.9403725 9.875467 -3.1493313 -7.8296843 -5.5279393 3.599657 -7.913885 -3.145514 -3.560245 1.5236162 3.706545 9.733365 -2.603134 7.40112 -3.5112424 -4.6584797 -1.8108971 1.6161653 2.8430183 0.7213473 11.29118 -1.4846946 1.2632241 4.6253886 -4.3851976 -8.94688 6.3258963 -3.1352737 0.84754187 6.965518 3.9868665 0.6592243 -0.8171591 7.9591336 7.0854983 6.2744045 1.765027 3.412177 -0.8172767 1.1391486 -2.9884906 2.1286247 1.914256 5.2139983 3.987701	12-oxo-20-hydroxyleukotriene B4 is a member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and one of the methyl hydrogens at position 20 replaced by a hydroxy group. It is a leukotriene, a long-chain fatty acid, a secondary alcohol, a primary alcohol, an oxo fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 12-oxo-20-hydroxyleukotriene B4(1-).
71627166	10.884792 23.831276 7.9422603 -12.488041 6.3904634 -26.081272 -8.354533 17.922941 -1.9520912 18.283266 25.060936 -18.139774 1.6009853 6.999716 6.070253 -13.773382 7.3533125 5.1462955 -37.87313 11.496321 -21.985163 -18.497952 -17.122225 -24.51251 -19.676205 13.169672 5.0683985 25.213774 -12.489983 -19.086954 -0.82103693 -6.974971 -0.15570977 18.561527 27.842016 13.521266 2.0951605 27.744635 -1.2514242 10.208804 -12.293732 -9.784463 -4.933647 -9.362848 -24.126842 3.29565 7.2216873 1.4304243 -5.968268 10.685421 28.477966 3.3233743 19.677095 15.147139 20.589653 -11.692165 2.367888 -2.2974663 -8.321415 -14.9123535 5.541162 -20.040342 7.698481 23.161627 1.8798003 0.013705134 7.9212065 0.4250254 8.964248 -5.2969594 2.764111 4.5239496 -22.112104 9.755867 -3.067366 4.8507967 -19.289152 13.499349 9.082245 6.847963 -12.356931 -10.353679 0.6443304 15.50491 3.9716127 -2.465508 12.589891 8.888911 24.57607 -15.291552 -1.7860259 3.6963685 13.257008 0.105615884 -8.958247 -0.9106251 14.743353 -1.0365471 8.877164 8.694242 13.238726 11.049969 -14.529937 -1.6980507 -10.493066 2.4007502 1.7253721 -1.2554784 12.441645 27.840364 -22.031088 -1.3419294 -20.317448 -5.699502 14.502408 1.7125288 -7.929114 5.1086698 19.551287 20.617697 31.012194 -1.5680707 -23.424557 -0.017008882 18.082726 -38.295166 34.107426 26.053905 -4.1115003 28.353323 21.780844 -7.8098297 -19.696878 19.966455 29.96535 -1.8007828 11.870991 0.40483248 35.154 16.923508 -4.328773 -5.413332 6.234917 19.819202 33.681023 -34.627434 -7.955681 34.533443 -28.73479 2.115566 14.578137 0.25326473 -29.279879 3.4400883 -8.665231 6.857403 18.264366 27.555954 34.055195 -12.062438 -21.835712 7.108326 -22.254175 -15.666093 17.373083 -10.195167 27.48468 20.479641 -21.055676 4.901519 8.495469 18.266186 9.411863 -4.7313538 0.71888757 -5.579617 32.994495 11.817997 -6.9889183 -12.614296 2.0844476 2.0125747 -9.962913 -3.046122 17.772669 3.2700276 -5.5047503 -3.9818704 7.7545385 6.553215 14.938584 22.686497 1.1269443 -4.068129 -6.11041 8.199017 5.8703527 1.2818311 2.3719957 0.7207753 -11.2841 -9.823594 13.19261 17.35666 5.39163 -1.9592652 3.3025389 -5.695216 14.511416 11.205876 -2.1377776 4.3046308 6.2441163 -5.5032587 1.5043998 7.137035 -5.3025823 2.3651268 18.9888 -4.1182528 -5.9362783 -0.30790332 -13.950289 10.139607 -31.101204 -6.4843802 -9.937455 -2.2222035 -3.7633646 3.504582 1.1925579 14.108546 -7.612173 -10.953815 3.51342 2.110791 27.559671 -6.5545564 -7.190976 -7.3856745 5.4375477 -2.2774718 0.9858188 -9.160329 12.982176 3.6184912 3.1259642 -6.474894 -6.814629 9.681169 20.26878 7.4704275 5.007581 1.6573802 0.76783305 3.7575936 12.301537 -22.8689 -12.507291 -9.36022 2.451559 -12.129682 -5.3068295 -7.18428 10.296248 -2.8746243 9.281851 -1.2434568 17.166538 -8.355869 -5.2308307 3.6366587 14.232862 1.5101786 19.673578 16.115665 -2.231536 -13.098682 8.044814 -1.1856089 -3.2099438 -3.664087 -12.669956 0.42545128 20.208206 -1.6587809 1.0258048 -11.15162 13.435496 2.2337244 21.387445 2.89687 18.492704 -6.264138 8.41043 -18.361744 0.7402092 9.755061 7.0657277 9.880933	(10Z,13Z,16Z)-docosatrienoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z)-docosatrienoyl-CoA. It is a conjugate base of a (10Z,13Z,16Z)-docosatrienoyl-CoA.
102430	2.3262334 3.6935282 0.90043604 -7.7888513 2.2068403 -5.857536 -1.6985743 7.2838736 -6.2356234 3.3627315 5.131214 -10.872464 1.2308003 -4.1861043 -2.6483824 -4.2218237 -3.0070338 5.8836474 -10.295799 -0.64192504 -6.925096 -5.192326 0.32955658 -15.728593 -2.6819086 9.256088 0.9258835 8.329902 -6.7968154 -5.374059 1.3158529 -5.4325867 -0.2195528 6.7516084 6.688316 7.2226133 -6.576488 15.754524 -3.0358245 9.492401 -3.2459846 -10.3521385 -0.67680025 -1.9366051 -11.218212 -0.2071614 -3.5541205 3.8521442 -1.036466 7.9441476 7.62325 4.7638025 5.759231 6.6823106 5.654191 -7.897325 2.0403688 -1.1699305 1.7240462 -3.2362907 -2.8158715 -12.832026 1.8142774 14.414422 6.9612327 1.1881821 -0.8379059 -1.3819673 2.6259341 -2.029442 -0.033244282 -2.4484024 -4.664904 7.026875 -2.472052 0.100939766 -0.3462968 5.9731674 1.2059028 1.4834703 -8.513993 -2.4989355 0.9738263 7.7824974 2.7922215 -1.7134008 3.7204185 3.758102 13.652481 -5.8104825 3.3562799 7.1116323 5.935369 -1.14865 1.4359506 -0.7824214 0.97723377 -0.7865618 4.797264 9.251801 6.4048347 5.9272943 -5.9773154 -1.5812768 -9.357215 6.039459 0.8469912 3.6580467 3.8649228 9.908983 -5.1893806 6.620028 -8.349303 -1.4320786 1.4277552 -2.0819058 -0.97982293 4.903347 7.198102 11.398913 12.398699 5.455092 -9.215603 -1.2086864 3.4755032 -14.899418 7.49037 12.16029 1.1080315 5.3535733 13.376183 -7.410723 -4.717729 4.542626 7.8955765 -2.8297894 5.203851 3.3390203 15.677961 -2.2662964 -8.279217 1.9120581 0.5725392 6.122573 13.022105 -17.158598 -6.4498706 11.62624 -8.294755 2.0697052 3.6020784 -0.81631505 -7.4498987 3.7545896 -5.7971888 4.620133 7.852485 11.5193 15.475998 0.4404985 -10.403071 2.6136773 -6.3422294 -8.461326 8.100408 1.6322218 7.451885 10.361365 -4.7791348 7.7673435 3.887199 10.585294 -1.4816592 0.7102056 -3.1290467 -1.1481892 16.120058 6.4783626 -15.338217 -16.198383 1.9492795 0.75164634 -6.468203 2.0228055 8.876677 5.8126907 -2.7868257 0.23081353 7.049759 10.819336 3.2822752 14.322774 -3.6100917 -1.419013 -1.0065773 2.0070357 0.43167365 8.099434 5.97054 1.1363322 -8.399223 -0.6838279 3.7695637 3.6714647 1.7821982 -9.739267 1.2404115 0.5120528 0.73992276 1.1354681 -3.7770302 -1.220999 6.03718 -10.03249 0.96992683 -1.3623064 -9.718249 -2.1379745 10.142298 -4.946546 -4.5179753 6.674953 -5.908038 5.5196614 -20.957857 2.2545557 -6.318663 0.9130264 -8.044971 9.644502 -0.41549516 2.7374415 -6.832096 -4.487342 0.7379273 0.06803557 11.930452 0.8917365 -4.883676 1.6216582 -1.7996124 -3.9756353 3.9258232 -2.1720679 4.1918216 3.6807833 2.9245138 -3.7988079 -5.3567724 7.951334 6.9809165 -1.1041855 -2.081227 3.8232555 0.5365137 -3.4089956 6.5453415 -9.03768 -7.616807 -4.0659695 1.1422204 -6.7325907 -0.7637492 -5.181454 5.6942334 -0.15242341 1.7229593 -8.335218 8.986992 -3.9940133 -5.656036 -4.7733192 0.7774246 3.247827 1.104769 11.878512 -5.5098853 -5.2061815 7.8878884 -5.453347 -6.700838 -1.9418092 -3.1011426 -2.6526344 10.283805 3.9746473 1.7160074 -0.08543356 7.294421 6.6974883 9.682664 1.9220083 6.752916 -0.6444364 2.902355 -9.068095 6.7662873 -1.3523853 5.9005303 5.999361	Cerebronic acid is a very long-chain hydroxy fatty acid composed of lignoceric acid having a 2-hydroxy substituent. It is a straight-chain fatty acid, a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate acid of a 2-hydroxytetracosanoate.
528972	3.3635101 3.0085738 1.7848227 -8.038458 2.0420766 -2.3583527 -3.323896 7.307157 -7.2393346 5.0550838 5.6887503 -8.732378 2.2742667 -2.9557662 -2.316145 -4.009577 -0.9066705 6.2219906 -8.28125 -1.8613758 -5.9679413 -2.3591375 0.018355891 -15.285529 -2.68586 8.368618 0.14116766 9.401293 -6.762638 -4.5191884 1.5105925 -4.997665 -1.3449109 5.976888 7.643401 5.805484 -6.6005273 16.836206 -3.4097092 7.795509 -2.142626 -12.408799 -0.016676515 -1.2106459 -9.794317 -1.1832359 -3.7231147 2.905162 -0.82777417 7.0939803 7.4392967 3.7051518 6.981097 6.6279273 4.3707223 -8.288294 1.346402 -0.7347876 1.7252811 -2.8366659 -2.4168448 -11.810035 -0.40198058 15.711784 9.147412 0.44097108 -2.3503585 -2.5763764 4.33232 -3.1393387 -0.32508403 -4.0455637 -3.812311 7.5991693 -1.7275705 0.9460271 -0.44399717 7.1551895 2.0191371 1.3172023 -7.98605 -1.0931176 1.2775853 8.478793 2.199286 0.15785465 3.3323388 2.3972716 13.430649 -6.8973217 2.7564754 9.594084 7.1098 -1.7389413 1.2827293 -2.6402793 1.0906451 -1.0731958 6.9165616 9.914051 6.435726 5.8384147 -5.488421 0.29399636 -11.11387 7.341882 3.1691616 1.9780173 5.22975 9.85106 -4.6358447 7.697886 -9.3089285 -1.9114809 -0.15542841 -1.6586967 -2.3961613 3.2625031 7.519398 11.213207 12.965607 5.0992613 -7.5048614 -0.7588395 4.0537405 -16.196604 5.5079894 9.869449 1.748473 5.606621 12.280003 -10.540005 -4.248249 4.0473495 6.59616 -3.8152065 6.12182 3.4371643 13.996916 -1.4496005 -8.709849 1.842761 0.9511029 5.0082893 11.662831 -16.068851 -6.4701695 12.579018 -10.292404 1.9528728 2.581037 -0.32968688 -7.0328298 4.414629 -5.6067414 3.9342577 4.6951 12.643372 16.608778 0.050616354 -9.522404 3.2341967 -6.474575 -8.352132 8.427982 3.2798183 4.317977 11.182613 -3.6759558 8.6951685 4.219964 8.896419 -3.164838 -0.19461766 -2.65268 -0.87329954 15.041255 3.9709225 -13.951822 -13.7489395 1.5809546 2.202097 -3.4248245 1.1998199 9.481299 4.869723 -3.7298498 -0.25758934 6.367623 10.215357 2.7911167 14.022689 -4.787896 -0.5423389 -0.914548 2.6098886 0.86921346 7.81027 7.615674 2.690914 -8.209732 -1.339694 4.417251 3.1754658 0.8421565 -10.6843405 0.7950051 -0.8690303 -0.661317 0.10719333 -5.779114 -0.041841835 6.480523 -11.559096 0.64263356 -2.8238888 -7.71464 -2.889891 9.805211 -4.598115 -4.053797 7.9321303 -5.3626213 5.610136 -21.626858 3.5062573 -5.860243 -0.99270535 -7.7471466 8.791351 -1.0125222 0.96298504 -4.6363854 -5.3915677 0.87135386 0.58623445 12.754909 0.58430463 -4.309024 1.3719146 -1.3411433 -4.427976 5.459329 -3.467056 2.7547355 5.393251 3.628851 -3.800835 -4.6737113 9.343902 5.7127337 -1.4768745 -1.1195248 2.047986 2.620883 -3.781354 6.677757 -9.651053 -8.541342 -5.532908 1.2747098 -5.4014897 -1.6709177 -6.550758 5.146169 -0.25707227 1.3055733 -8.605851 8.737758 -2.0983515 -7.6111603 -5.5022597 0.96617377 2.8543255 -1.4268646 11.402186 -4.2643094 -2.7622693 9.499244 -6.593434 -7.874302 -2.4034142 -5.165641 -3.2000146 8.906523 4.2293463 1.2656647 -1.3568871 7.1270843 7.524131 8.56167 3.4235995 6.5288877 1.9098797 4.363394 -6.8002377 7.66652 -0.59343684 3.716859 6.4805503	Pentacos-1-ene is an alkene that is pentacosane which has been dehydrogenated to introduce a double bond at the 1-2 position. It has a role as an animal metabolite. It derives from a hydride of a pentacosane.
20848979	4.9981456 6.0322013 -3.8315337 -2.6190648 -5.135394 -7.5514708 -6.606374 0.14051184 -0.3072923 10.371424 6.8164225 -8.361352 -0.27828118 10.506992 2.9003522 -1.488492 7.285652 -2.0239608 -8.62897 5.4883866 -9.254965 -9.429277 -9.0395155 -1.5543067 -7.2027054 3.7755845 0.5801323 15.257566 -0.9595902 -8.238012 -1.1210428 -0.29960814 -1.5991967 6.9186373 9.232673 1.7983975 -1.2783016 4.8846903 -4.7279634 3.3378074 -4.5135345 0.5171271 11.598868 -3.0015514 -2.7022567 -3.1445637 3.027375 -2.9703877 -2.7716684 4.6155305 7.1570406 -3.0645053 6.338405 0.50857764 2.7867956 5.1828094 1.6239862 2.8095298 -1.7655296 -0.34071237 6.094423 -7.4953475 -3.5541446 7.5147686 -2.7174587 -0.4288932 3.3181427 4.9047785 2.609994 -4.21225 -2.902686 3.5132291 -7.1935606 -1.6095276 3.0003126 -5.6333413 -1.4839 8.180881 3.922752 5.1544185 -2.053506 -3.0824254 -0.7442257 7.213166 2.6292775 -7.126611 4.62059 -2.4603112 12.139448 -4.8391128 3.3785446 -0.8773795 -2.2650728 1.2743014 -3.4201298 6.7667303 -1.7467908 1.2782198 -5.2082906 -2.2890182 -0.414204 -9.267261 -9.246237 -0.79198635 3.749911 3.077273 -5.953339 -8.760761 -5.2094145 7.816024 -9.223747 1.1358913 0.93529963 -0.15630764 6.4216146 -3.677627 0.57610613 -1.6297097 5.349734 7.3194137 5.3411393 1.4550555 -4.6951194 -2.724325 7.025705 -10.952686 10.2368145 5.9921813 -3.798045 7.5558267 7.2112355 1.6241214 -8.995782 -0.034932077 7.371889 3.3790789 5.2484403 3.8724487 8.930485 6.0688705 -5.6942077 0.7436203 0.42289743 6.4897118 1.4072608 -5.9598904 -5.24658 3.1112082 -3.6425588 -0.26714334 -3.0446115 -4.7449193 -9.121126 1.8995993 3.3359995 -3.2142134 6.0567737 3.7422564 5.0296574 -2.3706038 -5.410464 3.5331771 -6.8243613 -5.7202663 -7.923968 -4.197743 6.8846297 1.5685228 -6.4736056 -2.0809898 -1.5598465 4.0351653 1.5308926 2.3907967 -0.84554285 -5.0525823 0.3488778 7.642829 -3.0894809 0.21821381 0.55083394 6.9720497 -7.5456614 -1.4106714 5.6051188 0.20746717 -5.599644 3.412296 2.5383408 5.1276207 8.304814 7.1700974 4.429203 -6.0445185 -0.41661066 0.9047681 8.337802 1.5807779 1.948243 2.0924275 0.90717745 -2.1741235 5.754744 7.4567823 3.6605947 5.367481 4.5264616 -1.4782861 3.1890156 5.6217012 -1.5337231 0.21538503 -3.396748 -6.132128 3.296591 0.2655645 -1.4863197 -4.0053043 -0.35190973 -0.14879078 4.8703938 -6.7065 -5.147794 0.8157098 -2.6201093 -6.900944 -1.2565794 0.6994019 -1.4740387 4.3157606 0.65076166 1.6990594 3.9071834 -4.402322 3.6427636 3.153786 5.5331388 -1.268347 -0.03722176 -8.659977 -5.516451 -1.0919116 -5.0995936 2.2194624 -5.741089 -2.6731458 -0.35596547 5.0667496 -4.60282 -5.166557 5.1080203 2.1865287 -2.5734198 3.5368712 -0.69134605 6.0445304 7.0409656 -2.1657228 1.4724296 0.8411958 -5.0224214 0.89919996 -4.9451284 1.5764639 -5.684269 -2.486833 1.5106648 -3.3241184 4.464398 -0.7686229 -1.8664293 -1.2321507 -2.6457736 7.8089423 8.1804285 -2.6112924 0.7894016 0.2929721 -1.7215884 -7.636099 -9.969923 -3.300167 0.30530673 1.8391283 3.1858974 -5.9160686 -9.584427 -0.7372245 8.083356 3.2564638 3.0725234 1.1114753 11.047486 -0.6587372 -3.9863315 -10.382938 2.9646213 -2.2782547 0.97922194 5.210373	3-oxochola-4,6-dien-24-oate is a steroid acid anion that is the conjugate base of 3-oxochola-4,6-dien-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxochola-4,6-dien-24-oic acid.
5362792	1.064164 2.794146 1.523562 -2.8930168 -0.07858285 -1.2156519 -2.1062598 0.66116273 -3.7470224 3.2619162 3.9770415 -3.2539775 0.8042702 0.7848667 0.4640565 -1.9471012 1.0487311 2.1950533 -4.5239406 0.7236688 -1.4479282 -1.1097754 0.07165626 -4.3396263 -1.8971276 2.669942 0.33175015 4.4987173 -1.8029301 -2.8852673 0.68477124 -2.348443 -1.3974323 2.3252583 5.254444 2.524863 -1.5595707 4.899436 -0.7797142 2.1425667 -0.3197053 -3.740426 -0.30139256 -0.79065275 -3.5503032 1.2044799 -0.24530727 1.4531792 -0.117213234 3.0266316 2.6324122 1.6180978 2.7993958 1.931873 0.8951118 -2.719521 -0.1655016 0.08776772 -0.04901071 -2.1764026 -0.62527436 -3.7766397 0.24695072 5.0271215 2.3886957 -0.12689015 0.36479074 -0.6353818 1.3551961 -2.7066998 0.66653794 -0.9855349 -1.5237362 1.2298658 -0.37832722 0.47280818 -0.45780474 3.87024 1.1577903 -0.3257371 -1.5632391 0.4277007 0.38413143 3.2690322 0.9230792 0.5024562 0.575854 -0.14472786 5.3353534 -3.3022125 1.1163887 1.894961 3.3808239 -1.432856 -0.35186803 -0.35208473 -0.111138545 1.1191 1.7131789 2.3895094 1.9021975 1.1741834 -2.5468986 0.32027483 -3.111438 2.6162128 0.59202874 1.2243103 1.8802037 3.268201 -2.453955 1.2632682 -4.1835036 -2.3751097 0.36324847 -0.055338383 -2.188952 2.6127253 2.224527 4.103143 5.287147 1.1116903 -0.8283809 0.5731713 2.8136704 -7.0450625 3.7826335 4.994274 -1.299106 3.8088934 4.343848 -3.3038547 -2.352115 1.6141133 3.4035954 -0.8812997 2.2000017 0.73419577 5.8242974 1.5196838 -2.9119003 0.68801284 0.7893778 1.926077 4.043659 -6.020419 -2.2952964 4.4295588 -4.0683627 0.35380578 0.40382808 -0.8704549 -4.100244 1.642368 -1.6604198 1.0849463 1.4838221 4.1044903 6.576633 -1.0623599 -4.519622 1.5556579 -2.1074793 -2.6668484 3.8565397 0.8617668 1.8627931 4.1947746 -1.8604741 2.8417706 1.4847958 3.760058 -0.058147516 1.1412599 -1.003551 0.155912 5.2097588 2.2400172 -3.6949315 -3.5178945 -0.41932502 1.070788 -1.8964603 0.19773954 2.8186915 0.9892381 -0.7719575 -0.09836543 1.7090394 2.7636826 0.41367453 5.1070604 -0.6457182 0.38058686 0.9379748 2.0827203 1.7621467 1.9061692 2.2970164 1.5005934 -0.72573626 0.13443698 1.5609374 1.5464623 1.0885973 -2.6799417 -0.060885206 -1.5247061 0.54481816 -0.34706992 -1.6856675 0.7824991 2.6090605 -4.2286944 0.67860246 -1.0521605 -1.1863145 -1.5249648 2.8647952 -2.114321 -1.5987285 3.0040143 -2.275668 2.440031 -6.9777923 1.0410708 -2.96976 -0.09735633 -1.891646 1.8504972 1.1417218 0.3903675 -0.75173134 -1.9049927 0.63044846 0.17713936 4.2333975 -0.63483745 -2.6712039 -1.3260884 -1.2517563 -1.3157545 1.3225322 -1.0905524 0.8980632 2.3035674 0.23914504 -0.51827353 -1.905335 4.237155 3.3624187 0.11453861 -0.3464427 1.059116 2.1309836 -2.4291134 3.3772275 -2.0787435 -3.9568508 -2.3930185 0.8849459 -2.329163 -2.1226676 -1.6016449 1.867349 0.43803263 2.3655574 -1.8659012 3.7640262 -0.89294446 -2.0615954 -1.7980665 0.05032628 0.6095748 0.25799802 5.4023886 -0.54424703 -0.37785134 3.6057167 -1.9669673 -2.6941469 1.3990071 -0.9928872 -0.030912995 3.9303236 1.9185686 0.31043148 -1.348417 3.30657 3.7298324 2.0253441 1.0736274 2.4148397 -0.69454545 1.7921159 -2.0877266 1.4264697 0.59738433 0.8908532 1.7124586	(Z)-non-6-en-1-ol is a medium-chain primary fatty alcohol that is (Z)-non-6-ene carrying a hydroxy group at position 1. It has been found in muskmelon and watermelon. It has a role as a flavouring agent, a plant metabolite, a cosmetic and a pheromone. It is a medium-chain primary fatty alcohol, an alkenyl alcohol and a volatile organic compound.
18392195	-0.2129426 3.803939 1.1472884 -0.66055506 -0.41591227 -9.151533 0.24630636 -0.5450458 4.256818 1.6988615 0.086955756 -2.744844 -3.5537841 2.6130683 1.3317068 -0.98602784 2.3956463 -3.0831196 -9.94967 5.195123 -2.7117617 -6.0402656 -3.586338 -3.087368 -4.2053013 0.893467 0.418966 2.2077658 -0.16550668 -2.5960765 0.16764139 -0.075607404 1.3783692 5.113857 7.6849084 1.5920558 -1.5400932 4.368002 1.872189 1.2429048 -5.1372213 1.9483414 -0.80413175 -0.13612951 -1.6846706 -0.09296511 -0.19917127 1.7809284 -0.86328375 8.743209 3.3012946 -0.6375325 3.2602413 0.85356116 6.3011703 0.99168813 -1.5417346 2.8499007 -1.2800539 -0.6278134 1.4315596 -4.072486 0.41931272 3.6930542 -2.8466682 0.7761617 1.7206895 1.7966805 -0.11077361 -2.5475209 0.5739018 2.0880861 -4.4577913 1.4525439 -0.08633542 -3.2641695 -7.0766015 5.3974705 -0.47934043 2.1198773 -4.053562 -3.9683836 -1.808084 2.4882414 2.4916356 -1.4584683 2.5807514 1.5474745 3.5985904 -1.8874409 -0.62102395 -0.24596581 -0.69143754 2.1385589 -0.3914842 -1.6303638 3.5376503 1.3876605 0.53718644 -1.728927 3.4319246 -1.1910892 -5.44299 -0.150163 3.2097483 2.3249893 -0.7373727 -0.31504422 -0.3422734 2.2370136 -3.1235967 1.6013616 0.90185237 -1.3422123 5.3248224 -3.9708745 -1.3565793 3.4053497 4.689477 3.2573185 4.317806 1.0345473 -4.625347 -2.662888 2.590508 -8.303107 7.1481404 3.941426 -5.4143314 3.7618403 0.6613652 1.3813666 -5.31886 6.553861 9.84601 2.4031394 2.6604664 -0.17688234 7.7243195 5.656 -3.4549222 0.061316222 0.86330926 1.4096888 9.777911 -5.00249 -4.069646 6.559807 -4.9080114 1.9596736 3.813519 0.9951825 -3.6726274 1.4419408 -0.05933591 3.0524974 7.869749 3.7902942 8.374937 -2.7152648 -8.967187 0.7495949 -3.216578 -0.62618285 2.435194 -1.6975993 13.423355 4.280138 -5.104517 -0.098359235 3.9714384 5.2531176 3.2332578 -0.22258408 -1.2545216 0.34857652 6.694618 5.683912 -2.468483 -1.0724907 -3.5230403 0.6553017 -6.036941 0.14828807 1.5088423 -1.196795 0.45218477 -3.364497 0.8310201 -0.4139487 3.9101748 3.0607624 1.7759682 2.2407951 0.36483246 2.6134405 2.0600264 0.8999038 1.0171173 0.25052494 -0.8198825 -0.23018946 2.3222694 6.474463 1.0096469 -0.32709503 -0.379597 0.87174046 0.2852232 4.031544 0.32563862 -0.88534164 -2.6979992 -2.0720181 -0.20211405 3.7236974 -1.9306885 -0.75391984 2.724615 -2.3473442 -1.5064646 -0.7679821 -1.5602156 4.0180492 -3.011584 -3.6773734 -4.1755037 1.5893239 1.5295991 1.0893571 0.9832571 1.9172223 0.7854473 -0.053898085 -0.8372768 1.4417865 5.14325 -0.1260239 -5.2471533 -2.6201696 -1.8499564 -1.1536995 -0.74288565 0.26571906 2.888367 -0.19858721 1.4337184 -2.7484348 -1.4889002 -1.2675359 2.33251 1.2900789 -2.8450286 2.192807 3.2476442 3.7027018 0.9757343 -6.2227287 -2.264449 1.3170717 -2.9901602 -1.7810025 -0.111218095 -0.17994548 0.5842607 -1.7195753 3.619414 1.0452789 4.2350764 -0.40601578 -0.21502788 0.2919365 1.4522575 1.2664921 6.2212243 5.86452 -0.8153564 -2.5892746 2.823666 2.0850048 -0.33352584 -1.6116543 1.2240169 0.07874313 4.280534 -3.0247493 -1.7777576 -2.2621336 4.866054 1.905978 3.1303248 -2.8417945 7.576401 -1.2981055 1.3164806 -6.663368 -0.91522026 -2.3600771 3.5934505 2.1722586	Ethyl glucuronide is a beta-D-glucosiduronic acid that is the ethyl derivative of beta-D-glucuronic acid. It has a role as a human urinary metabolite.
9882671	0.2661334 0.5986157 -1.0176831 -1.4600354 -4.2899356 -3.0734572 0.90910506 2.0241754 -2.5371726 3.6934576 3.8543475 -3.6002877 2.0253506 1.899128 -0.4214372 -2.3493693 4.995552 -0.93891644 -9.09709 3.3346717 -4.08319 -4.587753 -0.771359 -6.174038 -3.977545 0.059906036 1.9829718 5.9375224 -3.7658567 -4.109878 -0.75503856 0.33205712 2.8336105 9.188864 3.5567942 4.305608 0.36720562 2.3603876 -0.5383165 4.8681774 -1.5021454 1.0854592 0.254462 -1.6307694 -4.7959566 0.485038 3.3868005 -0.896528 -2.137672 3.1267977 4.253098 1.0608442 2.0591557 2.0793242 3.4870315 5.0103846 1.7173992 -0.4720019 0.20341867 -4.0539627 1.5472646 -6.087475 4.5711164 8.667025 -4.0029173 0.65557015 4.054784 2.5577912 -1.2925775 1.9961073 0.9675865 4.4168043 -5.9780755 1.2679813 -0.54506254 -0.23135352 -3.7099385 -0.41269195 1.8172294 3.1653178 -3.6974554 0.87821543 0.9267802 5.1480875 2.3611498 -4.341648 -0.77071047 2.095913 3.7371817 0.36241582 -2.7344706 -1.5754461 0.7772234 5.172776 -0.834344 3.6301584 2.0553916 1.463926 -0.2668748 1.6565781 2.7302663 1.9287612 1.8545872 -0.6366737 -1.2835041 -1.6385461 -4.0683317 3.6179256 0.34646574 3.9958797 -3.3124068 -4.919932 -6.045025 -2.6093285 -2.8620496 -0.5003947 1.1143465 1.7333407 1.8806496 3.9541483 -0.9051664 -0.10253515 -1.0126674 -1.4700375 -1.1566613 -3.1750607 6.8100047 4.5205913 -1.5535022 3.6936288 4.533195 -0.8094003 -4.026873 2.8103986 2.5316277 0.039887644 -2.2936087 3.4040399 7.5297356 0.79655266 -3.8303473 -1.848589 1.2258658 3.8641472 8.782745 -8.642953 -4.42123 4.854931 -4.148153 2.1297913 0.36806273 -3.690376 -6.2343936 4.4795265 0.048259765 1.625551 0.4229424 2.985969 3.4332237 -2.3082995 -2.575858 1.4355218 -2.8750312 -3.6533167 -2.4000392 -1.7393789 8.01539 6.254822 -2.4694426 -2.4272025 0.35487998 4.779694 1.5658379 0.5195393 1.0726821 -3.0159755 9.734831 5.983138 -4.2180576 -2.8808527 5.0219646 -4.434533 -3.6888127 0.7857949 3.3284645 1.7109556 -3.3536096 -0.6292788 2.945371 1.4586118 4.2334046 2.5613635 3.2160556 -4.5000277 1.9271576 3.2314582 0.3674814 -2.1821911 2.23334 -1.0016092 -3.4440165 -1.498134 1.5738592 1.3952277 -3.4019487 0.5794569 0.45505652 -1.6246345 4.2632585 -0.08085979 3.2526135 2.3011408 -0.5842468 1.8483578 3.776097 3.5855544 -4.01088 2.1051142 4.496735 2.2171485 0.41675785 0.04091413 -2.7181478 2.0518684 -8.853127 -0.89472985 -2.551515 1.3788688 -1.1680698 1.9706115 2.3534722 6.228201 -2.495148 -1.3759916 0.36483037 1.6056185 2.3628216 -0.4489307 -0.0681968 -3.0884168 1.8697292 2.6229863 2.120264 -1.282264 -0.006869927 -0.999815 1.0422645 -1.8926145 -3.721786 0.07503759 3.7358413 5.2752466 1.4204488 2.7241006 -3.0886278 0.56280655 2.609232 -3.9390464 1.0775266 1.6514671 -0.30206656 -0.34822306 -3.6440263 -3.428934 0.40560612 -0.36065418 6.2444773 0.8312657 4.8348308 -0.8950181 -0.54050666 -1.8483341 2.9752204 4.8189783 4.914945 -3.3789442 -2.4926934 1.0095747 -1.4787555 -2.7886214 -6.2497525 -1.9414701 -4.0424085 1.1967452 4.2792106 -1.7423112 -0.901045 0.35024285 4.0896955 2.642465 8.585931 -1.8160341 6.26163 -4.700438 -1.7854984 -7.0780644 0.017508283 5.0772347 3.4620318 0.13122502	D-penicillamine disulfide is an organic disulfide consisting of two D-penicillamines joined by a disulfide bond. It is an organic disulfide, a sulfur-containing amino acid and a D-valine derivative.
56649370	3.3830898 14.516357 -1.15837 -2.9402583 -5.906385 -22.98145 -8.588964 -1.3412658 13.855817 12.816559 4.8143 -10.32458 -9.96295 23.540482 7.163144 -3.6732962 16.129034 -8.367702 -35.525627 15.401824 -11.613534 -26.222292 -18.591276 -4.0610595 -18.352179 5.4598947 2.8584652 22.785818 0.819697 -12.262381 3.8512084 -1.3517549 1.3830498 14.944952 27.202734 1.2438546 -3.423453 12.484678 -6.167007 -2.5121646 -13.483817 5.664312 10.783341 -4.6700406 -3.9525564 -7.9133706 2.9142947 1.6623163 -0.97339326 23.800686 14.433742 -7.494206 16.376793 -0.97076166 14.990323 8.090473 -3.2804632 10.984342 -4.3364325 -0.969769 10.742605 -14.390478 -5.296171 15.798907 -8.147606 -3.130821 8.131532 13.276951 2.1635523 -11.065746 -4.161206 6.495418 -15.248825 2.6686194 5.711579 -10.805989 -17.00579 22.751005 4.9218326 10.339032 -10.446237 -7.675992 -0.56577396 9.858063 6.33447 -9.784327 13.29466 -3.439041 20.29628 -10.996301 1.972909 -2.8975103 -1.8709798 1.6237032 -5.043858 2.6340156 7.097446 6.356536 -3.7072427 -6.313618 7.872154 -13.55204 -21.922735 -0.41724575 18.1084 9.417492 -5.110741 -6.849726 -5.075914 9.144039 -14.666794 6.4701457 7.441986 -4.139442 22.083994 -13.339238 -4.495794 1.7828479 15.320807 14.689798 12.50392 4.6328564 -15.031726 -6.7860193 12.842709 -31.20109 25.456503 9.912775 -16.635023 16.837149 5.787014 5.4620495 -19.572803 14.810105 31.691414 7.641584 11.480807 2.9892013 19.56192 22.52983 -11.886246 -0.64612573 0.7948214 7.7020164 20.409718 -11.862475 -13.610974 17.942646 -17.689545 -0.18765526 7.0223436 -0.68672055 -19.605888 6.5052457 2.804966 0.91185135 23.166157 13.168183 19.529608 -10.669488 -21.218088 4.924549 -12.223144 -7.1011786 -3.3474462 -3.4539351 35.241196 9.620333 -16.45744 -4.644536 6.241334 15.0311575 9.037608 -1.5243659 -6.5759397 -3.447948 10.238329 18.362537 -3.3327224 3.5703785 -11.76611 8.090957 -18.183773 -2.3219657 4.9569874 -3.7783775 -2.1800926 -2.5770082 7.648932 2.1974132 11.103997 11.660681 5.2745113 0.84297436 4.1913505 6.0325327 9.737179 0.81059045 5.3395114 6.8975716 3.646917 -3.8643537 8.666838 22.122152 7.86413 5.8628883 1.514114 -3.7798648 4.0463247 11.505654 3.3846228 -1.5021344 -10.520553 -11.920692 -4.1273856 9.145428 -0.025783852 -0.87631005 1.8203127 -6.1621237 2.2359958 -13.624155 -4.381079 10.027823 -5.0591464 -16.430353 -9.19146 1.7559792 5.307704 6.978301 2.7242687 4.805569 10.9359045 -1.1252582 -0.18820783 1.033168 15.199904 1.0947685 -12.52867 -15.515268 -9.507648 -5.4435935 -10.445047 0.8433626 4.395252 -1.2210928 1.0469522 -2.2131288 -6.1037054 -11.825054 7.567579 5.298414 -8.876262 9.651138 7.109385 14.628807 7.6996813 -15.771446 -5.4745727 5.6760693 -13.4989805 -3.4045022 -3.1285276 1.9732087 -5.210231 -6.72779 7.4460597 -0.7874751 9.875426 -0.38501155 0.039295133 -2.1952589 -4.8751097 6.6001773 22.46863 9.946096 -0.017732412 -3.6666546 4.320412 -0.382755 -11.526499 -6.477499 1.9894607 6.3575864 11.937433 -14.75759 -20.434593 -4.086145 22.272148 8.264911 2.666669 -5.9760494 31.665934 -2.2373984 -0.8643565 -25.795727 3.7917008 -7.930249 5.7725825 10.611469	Withalongolide H is a withanolide saponin that consists of withaferin A attached to a alpha-L-rhamnopyranosyl(1->4)-beta-D-glucopyranosyl residue via a glycosidic linkage. Isolated from the aerial parts of Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a withanolide saponin, a 4-hydroxy steroid, a disaccharide derivative, a delta-lactone, an ergostanoid and an epoxy steroid. It derives from a withaferin A.
105010	-0.54497504 2.2579007 -2.9695072 -4.346705 -4.373174 -3.148325 -3.8526683 4.616925 -2.7412224 3.3375726 8.160087 -7.153051 3.4175258 10.18061 5.4442544 -3.5325186 7.934738 -1.0279537 -11.103018 5.353524 -4.0664854 -4.515512 2.4296744 -8.486118 -1.3302776 -1.5461185 1.1205429 11.0107 -3.96766 -7.3237295 0.90053403 -1.4130784 3.852118 9.76647 0.8421004 7.8999195 3.4573314 3.734666 0.29866531 1.1134881 -1.3252187 3.9169385 0.7893433 -9.288739 -0.22101352 -3.13329 9.583759 -5.674917 1.1492403 7.0753098 7.9494967 -3.2356873 4.928927 4.59159 1.6989328 2.0845017 -1.8262631 -6.611008 -3.3831525 -0.35054475 0.3269089 -2.6984107 -0.093859285 5.3405538 -3.5532553 0.06076777 1.7524649 2.4310718 -0.49339014 2.5963297 0.8929641 2.9874256 -5.8496847 1.2039831 -2.859543 -0.5562273 -7.619966 5.2609987 9.559077 8.8059845 0.29528272 -2.3216965 1.8959255 3.196446 1.1904954 -3.1414874 0.009773016 -3.169267 8.99033 -2.5603492 -4.380497 -3.959075 1.1874859 3.2077544 1.8525195 3.8799703 5.2223516 2.0491393 -3.6151872 0.6063248 -2.0148602 -7.2796645 -3.4588017 -1.8331416 2.086716 0.3276205 -1.7209167 -6.4282227 2.5836725 3.3291442 -4.2961774 -3.3417015 -7.5896635 -4.109123 2.4015636 -2.032755 4.472913 2.4701674 -0.81663585 6.551607 1.5107667 -1.441217 -0.7580888 -2.6685174 5.181022 -9.282797 8.818007 4.563278 -0.8337014 5.191448 7.6196346 -0.59136564 -11.359122 3.1417875 5.5304785 2.9139576 -2.6704533 -1.5005114 5.605303 8.639641 -6.5750265 -2.482564 -5.0735965 2.0905695 10.399573 -11.894368 -3.0166926 2.653096 -6.823348 2.6917436 5.940231 -5.8205957 -14.657433 4.8289876 -0.76717323 -0.7811514 2.896973 0.42115098 2.76099 -9.806772 -3.7565517 -0.67114794 -4.8312526 -2.909094 5.0301886 -3.0295355 9.49928 9.72311 -5.537702 -2.6890047 1.8694177 1.1921668 5.3638062 1.5378481 3.3254454 -4.912604 6.2013907 6.849962 -5.1482654 -0.22259776 8.948125 -0.54849154 -5.212949 0.15524007 1.9960139 -1.0504278 -9.227993 6.168962 -1.1810611 2.5338275 5.4256673 -0.7487488 0.12017904 -2.7034724 -1.7428571 -2.7509685 1.2294135 -3.5555506 0.9186532 -0.005745426 -0.4289509 -6.6982365 1.5292414 3.5086694 -4.5267973 1.7571833 0.28405377 -1.8522086 6.0849304 4.730635 0.15365684 8.0569935 2.1913772 0.9957522 5.9149776 1.7770718 -3.0613773 6.218417 1.4999745 -0.24590342 3.3290994 -6.645534 -8.473619 -1.243864 -8.878744 -0.1952307 8.011739 -2.2481644 1.253373 -3.797294 4.6373916 12.940684 -0.43173558 -4.561574 0.27996778 2.6701458 -3.023024 0.80830467 2.193918 -1.3765286 1.7341784 -0.9546516 -2.146392 -0.6001147 -3.0552027 -2.6612077 5.591236 1.1935344 -6.8050327 1.1284903 1.24764 7.188668 7.6467047 -0.30608866 -6.0614424 -0.1627644 2.4945755 -2.4236803 2.3747022 -6.4424505 -0.5262 -1.7789977 -5.9552617 2.5776649 -6.580978 1.0852748 -0.8003565 0.5733427 0.96934485 4.6267176 1.4455464 -3.626489 3.3429427 8.447503 8.669534 -10.188715 1.5328802 8.051471 1.9878607 -0.78649956 -11.175374 -5.247439 -7.2463593 7.195981 5.4741306 -3.635939 3.5667815 -0.039399803 5.650881 -0.061968833 4.968873 1.163352 8.789618 -6.3091288 0.6227726 -8.542651 1.9475513 4.0313935 0.5508896 4.840645	Methoxyfenozide is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by 3-methoxy-2-methylbenzoyl, 3,5-dimethylbenzoyl, and tert-butyl groups respectively. It has a role as an environmental contaminant, a xenobiotic and an insecticide. It is a carbohydrazide and a monomethoxybenzene. It derives from a N'-benzoyl-N-(tert-butyl)benzohydrazide.
23657823	0.88963413 1.5725056 0.8225779 -3.334605 -3.9267602 -3.6840672 0.23379005 2.4581933 -1.2885783 2.099462 2.4870522 -2.4953783 0.88894933 -2.2858846 -1.3157622 -3.6374018 -1.2563925 -0.84774613 -2.6142259 1.2556118 -4.491065 -3.950986 -3.6561031 -4.177978 -2.2417665 2.0509212 1.9243568 2.8216333 -1.2598587 -4.687526 -2.3607485 -4.6778445 0.7679827 3.2338314 2.467711 1.2780824 0.329569 3.01928 0.8645185 5.588867 -2.2762518 -1.2597933 0.91864735 -0.5973706 -3.397048 1.1083757 0.49833035 0.37300605 -2.578454 1.8890398 4.8376513 -0.40303916 2.2564375 3.519001 3.9125345 0.4922101 1.8989204 -1.4148281 -1.1988604 -0.10280272 0.23257872 -1.4328347 0.9031634 2.3610365 -2.171416 2.7170358 2.3914118 -1.1022148 2.1019824 -0.24538413 1.7990527 3.3674562 -4.1598635 -1.0900627 -3.4303508 -0.9347967 -2.6141708 -0.80873895 -0.22865117 2.1024735 -2.949324 -3.313948 -1.0385976 1.702496 1.7934775 -2.4309082 -0.4744508 2.365705 0.8979104 1.5470572 -1.1374406 0.940286 -0.5953784 1.439158 -1.8380957 1.8192881 2.148851 -1.3707405 -1.6361328 -0.9995867 2.7016404 -0.59136176 -2.6536593 -2.9642851 -2.8731074 -0.51310515 -0.9204226 -1.6216896 -0.005933836 2.2589474 -1.1550666 -1.0010625 -3.1342852 0.71242887 1.504636 -0.112945795 2.1693072 0.112133116 2.1542468 2.3515105 2.6436563 -0.81186557 -1.7753112 -0.8220328 -0.7505147 -3.1460946 3.9869385 4.735654 0.18991448 0.6978103 4.3516407 -0.9248168 -4.0607915 1.9385389 2.7093027 0.68977785 1.1564598 -0.5137691 7.767127 -0.23346737 -0.8749901 0.19658071 0.092160136 4.4210734 4.226601 -5.4457526 -0.47696012 2.4470756 -0.5522053 1.3718529 -0.36276624 0.029912755 -4.8875875 -0.7068016 1.0031707 -0.17352775 4.678131 1.7906317 2.6378229 -0.4293413 -5.4468007 1.9394448 -0.4621133 -3.7871745 0.5119463 -5.1738014 3.3524926 2.786167 -4.278302 1.9414189 -0.04737787 2.617814 0.27490816 1.4271567 0.4852364 -1.8140794 3.5998094 4.0600004 -1.3863953 -5.9378057 3.521732 -0.2043691 -2.9356637 1.870005 1.1222929 -0.050598748 -3.4650211 2.4277415 1.239071 2.8994195 4.204859 5.724915 0.5845598 -0.6089797 -2.5940347 0.48496777 2.444608 1.8793613 0.694099 -1.3685766 -3.8104086 -0.7071848 2.5257607 4.7247233 -1.5437753 -1.8055122 1.7809639 1.4036899 2.2288463 3.3662183 -0.9391198 -0.13456598 0.24946284 -1.5916038 3.284071 -0.36737192 -4.0053988 -0.9974857 2.2312758 1.8717587 1.3553082 1.0011082 -3.099966 2.0887632 -5.7891326 -0.043278985 0.3496516 1.1732714 -3.3094118 1.6825154 -0.04377231 2.1062307 -3.0600157 -1.6230396 2.939526 0.121443406 3.0563655 -1.151903 -0.31618622 0.8953285 2.5135508 0.1352069 -1.1866717 -1.1212949 1.303808 -2.661401 0.38961202 1.8271475 -3.0364997 -0.22354598 3.5673318 1.460329 0.42212996 2.6983726 -1.0539366 0.14922151 2.8753123 -2.2932405 0.365613 -1.6476289 1.4390651 -2.3171818 0.018668622 -0.864081 -0.28989065 1.9356382 0.029381365 -0.15433902 3.6913722 -2.1569238 -1.6375453 0.53228974 3.895422 4.611327 3.0792336 -1.3080772 1.7497399 0.078539096 -1.9167548 -1.1584957 -2.7875216 -0.27607113 -1.7636749 -1.3201389 4.1752586 -1.3738233 0.006212594 0.1140118 1.6377001 0.06746318 7.295704 0.88591063 2.8337576 -3.1683252 -0.7084147 -3.8063486 -0.22715423 -0.22417015 3.780163 1.0312	N-acetyl-L-glutamate(1-) is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amide nitrogen of N-acetyl-L-glutamic acid. It derives from a L-glutamate(1-). It is a conjugate base of a N-acetyl-L-glutamic acid. It is a conjugate acid of a N-acetyl-L-glutamate(2-).
5353365	-2.5892973 5.2625804 -4.2516265 -2.2304387 -1.4599323 -5.476308 -7.8276587 4.4343677 -0.18019907 1.0499439 8.589434 -11.094865 0.3756609 13.496458 1.5643694 -4.0563664 4.8002934 1.7292154 -11.11104 5.798159 -6.2120934 -0.046135083 -2.3493001 -4.2713356 -2.835956 -3.2892401 0.66053885 7.5427437 -1.7787243 -6.4997582 -0.020248573 -1.9385515 4.120916 5.853354 4.0671487 3.6819801 6.298836 -1.0470352 0.7716728 -2.1314888 0.16634946 1.8076501 -0.32496297 -5.2817755 -4.740345 0.2639395 7.802425 -4.8868623 2.9023428 -1.6450338 6.715614 -0.92276335 1.2570834 3.210741 -4.0674505 -1.478482 -3.4657469 -5.6482205 -6.2931523 -3.605225 0.3605642 1.6205461 -0.31799638 2.9219537 -2.2237422 1.3557677 -0.22978365 4.526248 -1.0563966 1.5204198 1.0969592 -0.27697352 -3.8752747 -1.338509 -2.667887 -2.553051 -4.2752438 7.615656 8.817614 8.587227 1.9332073 -4.541738 -0.16118172 4.269678 -2.7971153 -0.41677037 0.45881075 -1.0362216 8.141731 -7.162242 -2.8727417 -5.831663 3.8176455 -1.0287254 -2.2875538 4.1567 0.15901516 0.102869004 -5.0307984 2.1115413 -0.8594641 -3.9118526 -6.221368 1.7220769 1.4242682 1.8319558 4.4759874 -2.2229345 -2.2010717 3.9860926 -2.043558 -2.8800967 -4.5013247 -7.1743307 7.8216496 -3.1899326 2.4751801 3.9789846 4.1678057 6.040444 3.0722518 -4.7345276 -4.7360826 0.53824687 5.9919915 -4.6678033 8.542262 5.666972 -0.4432326 4.096301 4.9509063 -0.6248454 -10.344002 2.2664971 10.24831 2.2195492 2.4918215 -3.080347 3.2135074 8.218422 0.2080172 0.21872072 1.1842953 3.7291107 9.421105 -3.9820368 -5.6972866 6.3010206 -5.361352 -2.1215653 8.144376 -5.025272 -14.055908 1.6718011 -2.9972641 -3.2920172 2.5045235 2.029644 1.9448848 -6.2335 -0.7773738 0.17313075 -9.309142 -2.1884966 5.1433163 -7.6537113 11.643975 5.62444 -4.0827594 -3.444776 -0.2552465 0.8471757 9.6223755 -0.60653186 3.021732 -3.2786756 3.682692 -0.5043467 -3.044665 3.0156448 6.8423066 -1.5981777 -3.333001 -4.2196407 5.351611 -3.8901005 -7.0579524 5.5818577 -1.8860337 -0.51616126 11.100127 -0.42192197 0.116770044 -2.3143084 -1.3443152 0.3819847 1.0845213 -4.204532 -0.0891814 1.6274031 7.19083 -6.936443 0.44036007 0.2163786 1.0033311 4.4602003 2.9738073 -7.133497 7.9689226 0.7718085 -0.60571736 7.64734 5.3045745 7.45518 4.698876 3.1090245 1.4267687 3.1862893 -6.131232 -1.4632883 3.234325 -13.878903 -6.913864 -4.2826786 -5.7523103 0.82647943 4.623506 -7.888773 1.0263809 -4.5496607 1.8069874 8.560309 2.0641797 -2.2115412 -1.6700706 -1.593394 -1.4378544 0.14978701 0.9346789 0.8517909 -0.77318156 -10.477531 -5.4027786 0.6114486 -0.15313832 0.1385335 3.9873784 2.1825538 -5.8499966 0.43434298 4.8939075 6.1399574 6.2442026 -0.51901186 -6.0687675 -0.23207779 4.5804167 -2.7131586 0.7939053 -7.46481 0.649933 -3.8729951 -8.952214 3.6168137 -7.3061123 0.96076083 -1.2331643 2.0355778 1.4187781 4.476748 4.582003 -5.2990594 1.1925517 8.48775 8.354031 -3.5868351 4.38539 6.0994062 -2.822983 -4.0602174 -8.649331 -1.6952614 -5.5331664 7.0232387 2.3807092 -0.33784893 1.9188609 -0.3614077 0.9652238 0.34874415 0.45104986 0.6102977 7.355516 -5.581971 2.4042633 -4.0076485 0.24682127 4.8599916 0.478217 1.7398409	8-(3-chlorostyryl)caffeine is caffeine substituted at its 8-position by an (E)-3-chlorostyryl group. It has a role as an adenosine A2A receptor antagonist and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a trimethylxanthine and a member of monochlorobenzenes. It derives from a caffeine.
135397984	6.864919 5.684114 -2.12096 -5.740813 -7.6253033 -5.9765716 -5.0501986 -0.3620243 0.3254358 9.748305 9.592458 -9.313881 -0.94059104 12.425753 2.9722505 -1.4454937 11.254439 -3.4419851 -9.606028 3.9402394 -6.918291 -10.914193 -9.461324 -3.058561 -9.935067 2.3928223 1.5480694 20.002096 -1.4024876 -7.50247 1.0254457 1.3110808 -1.8674886 6.81566 13.786223 1.4916127 -1.6436876 4.468811 -4.588552 1.7438295 -4.911724 1.0426878 12.781756 -4.255127 -4.1767073 -2.0630815 3.622325 -0.92390865 -2.5958397 5.587181 8.331757 -4.5902605 5.8967814 3.0919604 3.9442625 7.6286845 0.9980407 6.1382565 -1.1812161 -2.4399455 7.646906 -9.596641 -2.983333 12.397688 -4.8117156 -0.39655232 4.5767293 2.8944175 4.3350463 -4.5526333 -3.4077482 3.0304306 -10.417388 -2.5843332 3.3469 -5.2264576 -2.9608154 11.782806 5.4499745 3.1475117 -5.101217 -2.5957696 -2.9200335 8.873338 5.276132 -7.106837 3.9059055 -5.013775 14.2108755 -4.4974604 3.967073 -2.3046186 -2.5964997 2.1804738 -2.687248 6.495012 0.56267667 3.251592 -5.1571712 -2.5351856 3.1183727 -11.135085 -9.234799 0.029018126 3.5940783 5.581184 -8.732119 -8.356406 -3.6698923 9.582938 -9.11902 4.2473764 0.65059656 -0.8557115 6.7887034 -6.6193113 -1.7259041 -0.72166026 8.300451 11.406206 5.22069 3.858784 -1.3543959 -1.5440729 8.143039 -14.228526 11.662103 7.3703027 -4.955848 9.52659 4.9819665 1.4840186 -13.660675 2.9455662 10.567359 3.4503686 4.0782332 5.079102 15.18175 9.227682 -9.159203 0.11811801 -0.09760228 7.697937 1.8683556 -11.45248 -7.315679 5.823876 -6.0936565 -0.34425616 -7.6565833 -3.2703934 -10.882137 5.0193777 7.2444887 -3.4295955 6.093949 6.5815287 9.957146 -4.6556973 -8.735491 3.2886112 -6.4966993 -7.4845505 -12.432549 -2.684413 8.504718 3.680031 -6.0945196 -2.176723 0.26993892 8.050126 0.59299564 3.1848047 -4.8640614 -5.0525146 0.9627009 11.624859 -3.808158 -0.682973 -1.7286669 6.022958 -8.73088 0.22968668 6.2661443 1.1633677 -5.2418118 2.2382061 3.1979492 4.6414185 8.522562 9.412727 7.293666 -8.33162 2.3172498 2.1880903 10.048862 0.26744613 3.1637661 4.417221 2.6017313 2.091454 7.51499 10.12148 3.2680824 4.356287 6.6685123 -2.0472093 3.034413 6.3623977 -1.0770845 -1.5047537 -6.5245576 -7.9411726 4.275492 1.9571377 0.9097439 -4.6492653 1.9024616 2.8412964 6.127415 -3.9507453 -6.9975376 1.664767 -2.5023544 -7.157946 -3.395346 2.3036091 -1.363336 7.1692324 0.14704648 0.12377776 3.074514 -3.8874166 4.766724 2.7445326 5.095438 -1.282996 -1.9645606 -10.961915 -6.0614734 0.2597003 -5.507709 1.5185361 -6.518742 0.12134455 -0.7107016 6.6377335 -4.9881783 -3.5481613 3.8554907 2.068521 -2.0367596 3.0255969 -0.6381407 8.240052 6.577346 -4.3642 1.807861 0.93559337 -7.9500833 -0.24349916 -6.1067133 1.2383593 -5.6677246 -1.8390281 2.9869444 0.19016793 7.707931 -2.1415994 -1.8366624 -3.18917 -2.77308 12.122852 7.9233637 -0.80666983 -1.1328524 0.68320256 -2.129188 -7.638834 -14.381878 -0.3566972 -1.5726532 -0.3836009 2.5195572 -7.912598 -11.963424 -1.5935234 12.329792 5.680993 7.9614825 -0.5150733 14.637982 1.1740916 -5.6932487 -15.848879 0.9831803 -2.403753 2.797887 7.181485	3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylate is a 3beta-hydroxy-4alpha-methylsteroid-4beta-carboxylate resulting from the deprotonation of the carboxy group of 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylic acid.
10044646	2.2583482 8.849591 -3.0528464 -4.8678565 -5.6011167 -9.544258 -10.647924 1.1040486 -4.122625 6.3939915 10.721767 -8.922321 4.8147187 9.850495 3.5306773 -5.3881397 6.3912134 1.752578 -17.519432 4.8685203 -2.6834574 -11.430536 -3.314304 -4.012521 -7.0518928 -2.53963 3.4209046 13.076118 -3.7601519 -8.678563 -1.3026682 -4.7209797 -3.2159617 5.299952 10.466527 7.7298136 0.54643935 2.665653 1.5620003 2.39088 1.6294382 0.4870141 2.3229418 -4.922281 -2.5321484 -1.7906628 -0.1184392 -2.057174 -1.1022463 1.1005523 9.917256 1.7205565 2.6654782 3.698753 -2.0308886 -0.14354023 -3.567913 -1.3643521 1.0151738 -3.5915313 1.612648 -4.6409626 -4.4521074 6.099126 -0.6325163 2.2263181 6.868769 6.211273 2.4348485 -2.9715726 4.0333524 1.2484187 -7.8708982 -0.031517223 -1.4115658 -2.0196946 -8.604301 11.508378 5.4507895 11.048692 -2.329296 -0.37567446 1.4717276 10.158348 1.00401 -4.6808834 -1.494868 -3.8726776 13.569046 -5.107548 -0.023752294 -0.7764636 3.8294828 -0.54492706 -4.5985003 4.5563364 1.5071466 1.8112198 -5.2760177 -0.89675665 1.4497174 -7.416291 -8.724383 -3.7864466 2.554392 3.2828314 -0.6369797 -3.951278 -0.40445 2.2849305 -4.884464 -3.1757362 -8.565064 -5.4566116 2.967121 0.8118028 -4.406292 3.3899312 4.5595856 7.4691787 5.989239 -4.089224 0.78475475 -0.24592203 6.3805733 -12.801772 10.610897 6.727713 -2.8195078 4.2747602 7.868327 -0.43211854 -5.9963183 1.6974112 10.047041 -0.9716084 0.32330605 0.22120862 7.7245736 8.733907 -0.56285673 0.18204416 -3.2894783 3.3410945 7.8939285 -10.610884 -4.283478 2.7466905 -3.9065776 -5.9731107 -0.7590363 -3.3125272 -13.147984 4.9459653 3.3750124 -4.44503 1.3760756 5.6975493 5.678059 -4.4593186 -4.5962033 8.397952 1.8894336 -4.7311096 6.0066495 -1.2463827 7.63195 7.69174 -6.2249274 -2.3552268 -1.8391931 9.804486 1.6871172 2.2617817 -3.3686178 -0.28360236 7.5692077 2.906063 -2.1024995 -0.28540072 2.8235087 0.3960473 -12.275223 -6.376303 1.6692879 0.3952914 -13.436701 5.3868 1.4420907 3.1570692 5.620234 7.5030837 2.8425124 -3.828813 3.9291816 0.83582973 11.769148 -0.9715384 3.1691642 2.2762694 0.39573482 -3.2556262 -1.6008195 3.2532148 0.35905248 0.9295537 5.436391 -7.530856 8.04969 0.25481635 0.9471471 5.8447185 5.5832663 -4.073895 4.451412 -2.2535493 -0.57991624 -2.1095576 1.322196 -0.89283293 0.5829017 0.7173768 -3.179965 1.6541651 -7.753252 0.96262634 0.76468885 -0.7185467 0.32279283 0.7332695 4.7511563 7.407967 5.6943007 -6.784335 3.9689312 -2.2514312 -0.62543213 -4.652179 -3.1792607 -10.384906 -6.57312 -0.43482098 -2.7405653 -1.3168452 -1.1694355 -0.4959193 -1.8913888 1.0457116 -5.5207334 -0.53146094 5.310465 3.0297666 -2.1969178 -0.4804725 -1.1554987 -2.6613843 6.421275 2.07233 -0.2700447 -3.7898061 1.1893854 -6.9096646 -4.922783 0.11319661 -2.6534636 2.6231928 6.8454657 1.040459 2.566896 -0.1940188 1.264623 -4.402958 -1.3453777 7.104064 2.3738728 2.5614555 2.339599 9.001679 3.020676 -5.3006825 -12.638053 3.2166924 -2.7649846 8.59749 4.5164795 2.1000757 -1.9719061 2.831947 5.121271 4.073121 3.391778 5.244425 5.512354 0.4018265 -1.062102 -4.871487 3.4165804 1.5002791 0.39454573 6.532672	CT2108B is an azaphilone that is 7,8-dihydro-6H-isochromene substituted by a hepta-1,3,5-trien-1-yl group at position 3, a [3-hydroxybutanoyl]oxy group at position 7, a methyl group at position 7 and oxo groups at positions 6 and 8 respectively (the 3S,7S stereoisomer). A fungal metabolite, it is isolated from the fermentation broth of Penicillium solitum strain CT2108 and exhibits inhibitory activity against fatty acid synthase as well as fungicidal activity. It has a role as an antimicrobial agent, an antifungal agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor and a Penicillium metabolite. It is an azaphilone, a carboxylic ester, an enone, a cyclic ether, a member of isochromenes and a secondary alcohol.
7311734	-0.49451268 0.18521811 0.11731412 -1.318255 -0.60450387 -1.1655862 -0.62791234 0.22754353 -0.5278555 0.5935492 1.5089653 -2.3031983 -0.27677146 0.39434507 -0.48277962 -0.45858347 -1.3120419 -1.072357 -1.4461834 -0.017838672 -2.3976333 -0.7041138 -1.5560896 -1.0842699 -0.49537936 0.17667833 0.055030823 1.8469014 -0.5187077 -0.7983188 0.9250592 -2.0205588 -1.5793324 1.1554261 2.1760132 0.7137731 -0.75989175 0.6686058 -0.689907 0.31424612 0.027226776 -2.1537094 -0.8596262 -0.85211015 -1.869463 -0.26384717 1.0866015 0.59948087 0.48067313 2.1635602 1.7461946 -0.33314925 1.2581617 0.7364356 0.0981916 -0.82661366 1.2394369 -0.35849726 -0.9059317 -0.9986328 -0.3945869 -1.7491901 1.4063317 2.0437303 -0.5782886 0.3716848 1.0862448 0.55860424 -0.103836544 -0.5025954 -0.5435474 1.6853751 -1.8909227 -0.961781 -0.7867125 -0.23963171 -1.2536091 0.98176175 0.5745723 2.0791397 -0.5919622 0.7443293 -0.49748507 1.5339293 0.4412754 -1.423238 1.2350361 0.37398264 2.1303892 0.070458755 -0.7529323 0.26856157 -0.23908064 -0.46754164 -1.1994901 1.3468891 -0.5259077 1.4559608 -0.53040403 0.11466506 0.367065 -0.039879724 -0.4665568 -0.01375401 0.1684568 -0.327635 -0.31894597 -0.0547613 -0.16451073 0.43939334 -0.92593855 -1.8867276 -1.4593146 0.35111338 0.70094085 -0.040057305 0.40771025 0.28810585 0.5542351 0.97360075 1.2827942 0.83386046 -0.9303301 0.5803514 -0.4215834 -2.2134275 1.8782498 1.6776669 0.22290522 -0.15497455 2.53588 -0.50975794 -1.3354852 0.43157163 -0.20278114 -0.35460252 0.21388014 0.7381965 2.7444327 0.26224113 -1.3873447 -0.48372498 -0.39551586 1.179434 1.1266944 -2.0410209 0.109385245 1.2382206 -1.3222185 0.045640677 -0.4929274 -0.009518534 -2.8917215 0.76765656 0.6997284 -0.89162123 0.41031405 1.0838212 1.1677223 -0.42801934 -0.6739565 0.3787153 -0.48052302 -1.764646 0.26988143 -0.5994272 0.8801246 0.8325864 -1.1972672 0.6758617 -0.2973279 2.1468036 -0.33008543 0.038229764 -0.438686 -1.4156919 1.1285199 1.5943687 -1.8241284 -3.1765976 0.88290447 0.54383725 0.09053861 0.2738011 0.84235346 -0.04587938 -0.6168343 1.0504447 0.87934464 2.314503 0.88862103 2.5921726 -0.7638799 -0.703035 -0.57748973 -0.29648697 0.053232342 1.172224 1.2151723 0.9892546 -0.5800056 0.44281173 0.5641288 1.4551164 -0.6524951 -0.20232388 0.80851316 -0.052007377 0.35920787 0.5730339 -0.011200897 -1.2207277 -0.95182866 -0.6537757 -1.1236985 0.25112376 -0.41461024 0.39769247 0.597565 -0.16395451 -0.23059195 -0.012329593 -0.21817896 0.4926247 -2.0286229 -0.21927044 -0.66318476 0.24732982 -1.8622923 1.4551332 0.21232414 1.0978642 -0.9579964 -0.38899022 1.8792325 -0.76434577 1.053527 -0.0768206 0.13384868 0.55358547 -0.64849234 1.5916773 1.116088 -0.35117117 0.844835 -0.1590227 -1.3553203 0.5135151 -1.6753768 0.3021736 0.96827674 0.25570053 -0.034959264 0.88167965 0.38780853 -0.6733184 0.0022025798 -1.1973509 0.43837398 1.0002627 0.9791555 0.46041903 -0.3921159 -0.1178135 0.89814234 1.0888034 0.74154663 0.15997559 1.4504507 0.56514794 0.047832355 -1.0813965 -0.74647546 0.18925387 1.8259654 -0.6550068 1.5201421 0.67023623 -0.3141774 -0.79149467 -1.1430447 0.08330258 -1.5320423 0.7491685 2.4254606 -0.13113904 -1.1709349 0.47452354 1.2480576 0.6563433 1.9573154 0.61115324 1.2618188 -2.462914 -0.9128307 -2.6243453 -1.1669585 -0.27073961 -0.03124015 0.29965106	2-methylpropanaminium is a primary aliphatic ammonium ion that is the conjugate acid of 2-methylpropanamine. It is a conjugate acid of a 2-methylpropanamine.
40806707	3.340271 6.582532 -3.160621 -3.810192 -0.9534859 -7.045486 -9.042402 1.0371013 -0.005189888 9.411126 8.108386 -8.696846 2.249844 11.135583 4.483079 0.033182383 9.693072 -0.95365685 -13.068027 9.261706 -9.942965 -8.663352 -9.644116 -4.8914027 -9.699842 4.5521917 -0.19665518 16.904127 -3.7630506 -8.634708 -0.7237088 2.081673 0.79089314 6.737256 9.024712 2.5184329 -0.035532296 7.454092 -2.491127 2.7529 -8.363029 0.9578023 9.2226515 -1.422388 -2.8581586 -3.9207265 6.11906 -5.1321154 -4.4425273 5.8125663 6.3919735 -3.5458057 6.5453744 -0.14260441 4.040181 4.841943 0.388844 4.461173 -4.0587435 -0.79368913 4.3401756 -7.654277 -1.4695299 9.380948 -3.3003747 -0.7839993 0.91920084 4.3029585 2.214703 -2.7908874 -4.515385 4.386621 -5.9678097 -1.1090094 3.9614236 -4.923324 -4.9141927 8.851795 5.8419104 8.032681 -3.0822387 -3.9469662 -1.0887564 9.265431 1.9836726 -6.878197 7.042625 -2.5204332 15.444935 -5.818502 2.0546346 -1.9262706 -3.507522 3.2777698 -2.070281 5.6069775 -1.5472496 -0.44037625 -5.078592 -1.2787985 0.10292598 -8.327489 -9.86073 -1.7772208 6.852387 1.7790743 -4.63044 -10.4073925 -6.4432397 11.325267 -9.667589 0.80841506 2.6407251 -0.3491496 8.904063 -6.512894 1.4742166 -0.22160186 5.185141 9.311289 4.5319295 1.6859246 -7.510195 -3.7067606 10.069871 -12.96438 12.407082 7.1700115 -1.2985343 11.411886 7.6149745 1.585291 -11.094824 3.7655938 10.870637 3.76892 5.148733 0.8363447 12.668899 9.66027 -6.641919 1.1572795 2.2769413 7.634901 3.4042976 -9.327879 -5.7510443 6.9449077 -8.606383 2.1633472 -0.096579395 -2.0233693 -7.9993405 0.8845707 2.798789 -1.9662135 9.340844 5.3557177 8.370262 -6.3365684 -7.518304 3.3780136 -10.591158 -5.304751 -7.629748 -7.4669456 11.045116 2.0803573 -5.31271 -1.9183418 -2.7482457 2.0284178 4.102358 0.8644934 -0.98866034 -4.985056 1.7073326 8.13675 -4.396221 0.47212875 1.7092454 5.214262 -8.6188755 -2.1429236 10.60662 0.10133058 -4.5773387 2.1243994 1.0875305 3.76949 15.042042 8.352558 5.0822797 -7.513468 -1.0677752 0.9438511 6.7802944 -0.6247366 1.652958 -0.35077932 3.3579712 -4.9314575 7.8677726 7.1363254 3.646769 7.853874 3.52859 1.056619 3.8781343 9.336935 -0.5574217 2.573456 -0.94969904 -4.546103 5.9526114 4.0263205 -2.5431902 -2.1912382 -0.9720653 1.83455 7.1806755 -8.504424 -6.3944964 -0.29953462 -2.9639137 -5.676521 -0.17918387 -1.3338441 0.21671723 1.8675185 -3.1481917 0.95314485 3.885241 -4.800759 2.5831463 5.421045 4.299211 1.6233237 1.0788207 -5.5581775 -3.3946538 -4.6959486 -6.0839267 2.56598 -4.2829075 -3.8285856 3.641199 4.7537303 -2.557523 -2.496829 5.2744884 2.6084418 -0.15128008 2.6329246 -4.1574306 7.73594 7.808161 -7.402503 2.1476192 -0.8696383 -6.7466764 -0.14350906 -6.624649 0.52291995 -7.3705883 -5.8493752 0.6964986 -1.310572 6.8873763 -0.51695126 -3.7445264 0.6809659 -2.0331018 10.287815 12.869595 -5.597488 -1.8759227 -2.2512596 -3.5641537 -8.206312 -9.518945 -7.255791 -1.7811735 3.1907396 4.1788545 -9.429478 -8.943109 -1.1836047 9.614487 1.3428922 5.0780997 -2.0153525 11.882712 0.12742639 -1.7693837 -10.198413 2.9369998 -1.238565 3.210088 6.3522806	Testosterone-3-CMO-Hist is an oxime O-ether that is the histamine derivative of testosterone 3-(O-carboxymethyl)oxime. It derives from a testosterone and a histamine.
7635	1.8504709 2.3520947 0.7347463 -3.1296625 -0.71681595 -2.5819392 -2.447345 0.9952424 -2.05756 2.0634475 3.487856 -3.6579854 1.1756046 -0.36381868 -0.9451437 -2.0465682 -0.039007887 -0.023635134 -4.0647635 -0.051138103 -1.890168 -1.8268069 -0.093904614 -3.671116 -1.4691362 -0.2074811 0.47698635 4.0251966 -2.1712742 -3.3312747 0.6554082 -2.8599353 -2.5947323 2.6263704 3.3164704 1.8335919 -1.6075755 4.0418053 0.39010513 1.6161536 -0.64497495 -0.3647027 -0.14488143 -2.8554835 -3.0314224 -0.7624545 -0.6738745 1.8549787 0.63730377 3.9248114 3.1347778 0.7169896 1.5526583 2.7849607 1.5544893 -2.0459294 1.3631114 -0.9205176 -1.2278756 -1.5465057 -1.002064 -4.1684895 1.755717 5.70734 0.6056423 1.7516356 2.0296721 -1.7714779 1.9238634 0.6805072 -0.5282239 0.11633914 -3.4998078 1.0396123 -1.1651185 -0.04855889 -2.299892 3.306441 0.6690444 1.3399479 -3.0294867 0.3199127 -0.57824343 3.9596355 1.603723 -1.3426876 1.9924061 0.9509982 6.231192 -1.7744105 0.6984434 1.4861447 0.44735602 -0.038958505 0.11424829 1.3609656 1.6326747 0.6628016 2.0426753 0.8967268 1.6186734 0.8026072 -1.9635954 -0.60843766 -3.4334164 1.4186995 -0.35290435 -0.51224214 -0.83633274 3.7309568 -1.7942032 -0.8176639 -4.150403 -1.0401745 1.1134454 0.0833202 -0.4691388 3.3041975 2.583718 3.29839 3.233203 1.155204 -1.2528074 -0.3761344 1.3383908 -5.3059306 3.7945106 5.060897 0.98614913 2.9372423 5.025157 -1.0187349 -3.624398 3.6454387 3.3071558 0.10576223 0.5570145 2.184544 6.474928 1.215411 -2.7792444 -0.49138546 -1.9199412 1.6987851 4.304127 -7.1397805 -0.9619086 3.187507 -2.2585096 1.1425416 -0.59207517 0.43374032 -4.270827 1.7268043 -0.033006743 -0.24712034 2.6029105 4.0301814 5.7942896 -1.3121853 -5.4583783 0.60455143 -2.1895494 -4.022987 2.0920904 -0.7735888 4.129413 3.8451214 -4.5377135 2.4094915 2.5799701 5.84214 -0.3306064 2.2404609 -2.171562 -0.7231197 5.678646 4.751629 -4.3703265 -5.9734488 0.76777196 0.96327 -2.8089116 1.3195827 2.5117354 1.2797458 -1.1401161 1.6347752 1.301849 2.920838 0.8092298 5.320406 -0.3782788 -0.26921943 1.3154095 -0.92986256 2.1443417 2.3859472 0.92950076 0.988905 -1.7372351 -0.77006173 0.8530767 3.3860803 -0.21637432 -1.0699154 0.8076203 0.59261864 0.8644716 1.9833206 -1.7769818 -1.2202168 1.3908663 -2.8762863 0.24319997 1.5642639 -1.6474456 -1.3921809 2.9141254 -0.041152835 -1.4746312 2.0631232 -3.0965095 2.463436 -6.5572104 1.2725928 -1.8078158 1.5377569 -2.16808 2.2711034 1.2094648 1.3651451 -1.4421971 -3.0138714 1.9319227 1.3136126 4.1373725 -0.52436703 -2.3654907 -1.0654459 -0.45674065 1.194468 2.2960434 -0.84122694 1.2594314 0.3701064 1.1532005 -0.39850125 -2.0286818 1.1110222 1.7848998 0.42041636 -0.35309783 -0.15686978 0.3021568 -1.6134129 1.3954526 -1.3386278 -1.2747225 -0.7094076 1.6227988 -1.4290944 -0.99765253 -2.1088958 2.1203654 1.1647266 -0.29311043 -0.7723545 3.1961558 -1.0821661 -0.24213268 -2.8959894 0.72934705 1.2497534 2.1483707 2.1786637 -1.0480306 -1.130434 3.2412152 -0.30729994 -2.5310235 0.43243974 -0.46716765 1.1387539 3.9597874 1.3559159 1.3256763 -1.5958786 2.4606228 1.7733777 4.940408 1.7676363 4.12325 -2.4103124 1.0929875 -5.29372 -0.06376484 -0.21584898 0.39071652 2.7118022	2-ethylhexyl acetate is an acetate ester that is hexyl acetate substituted by an ethyl group at position 2. It has a role as a metabolite. It derives from a hexan-1-ol.
476994	-9.35866 4.6354713 -3.12895 -1.4059671 0.025641847 -15.669819 -13.687984 1.3290166 0.193581 2.7924745 16.398663 -17.724241 -1.4170108 26.97793 13.817861 -3.8722937 8.485327 0.8729553 -24.661648 13.300916 -6.9473543 -4.8249273 3.023872 -10.141296 0.41922396 -2.0707464 -4.677845 16.547897 -6.56235 -3.8504071 1.5653493 -2.1877396 8.152059 9.169144 0.7198193 8.169813 0.04361289 5.7382693 2.3987489 -5.3154836 -0.13386011 6.472624 -2.4816911 -11.34807 4.6120963 -8.834581 16.144262 -11.259979 4.1020517 10.018178 11.013542 -3.002614 7.8384533 8.938742 -3.0701826 3.358813 -10.875075 -8.011545 -9.171784 -4.9110394 -6.21607 -3.0083716 -6.6651764 5.4866743 -3.1025734 -3.9277256 1.5496109 3.1426878 0.672698 6.6898336 5.2245994 -2.605073 -0.4260385 2.5190544 -5.833711 -5.822553 -14.917923 22.126854 16.25927 17.42226 1.3003784 -9.774651 -0.17419755 0.9563919 1.6838847 -1.7175862 -5.7605124 -4.9369254 19.318972 -6.699935 -5.1957583 -11.357767 0.20019145 -0.1428188 6.0032706 3.8242004 5.5358047 -0.7163774 -5.0022125 1.9088817 -5.117779 -12.430756 -13.096695 -2.7101328 6.340196 4.5752697 1.890526 -13.964988 5.1157284 2.4852889 -10.494887 -3.1347756 -6.8335047 -3.4227927 15.282986 -4.994847 3.6831112 0.3540317 3.5666537 12.505797 10.582616 -0.44499397 -9.423169 -4.185793 15.14828 -14.783188 13.233892 8.483513 -8.521752 5.6415286 6.3591967 2.1181226 -14.737653 3.778117 18.466372 8.982007 -0.40710157 -6.3762217 4.3911366 16.059734 -9.522731 -3.6906812 -4.2661285 6.043913 19.66015 -10.030368 -4.7042437 2.691993 -9.5498085 2.719325 16.598091 -6.8266497 -22.337091 4.1194067 -5.6439233 7.1855383 10.310378 0.10092904 2.896138 -13.617493 -7.177503 -0.22635405 -7.678483 -3.2430272 17.599178 -8.711816 18.073736 9.867783 -6.561961 -6.400565 4.227012 2.792555 11.972938 -4.542095 6.0830674 -2.4186985 8.745939 4.653967 -8.0853195 2.9224143 8.937048 0.46079215 -11.06841 -6.0508027 8.024255 -4.01944 -11.280492 7.0106573 0.9712872 2.5860345 8.581888 -4.328114 3.5410433 0.37620118 -9.073609 -3.017033 5.5908546 -5.7927737 -2.3661938 -3.506414 5.172738 -13.022905 5.6537576 6.1086826 1.1209725 4.3142886 -3.374758 -2.7547174 10.126291 6.9101133 -6.0155926 10.662492 -0.20659436 1.213002 8.908066 3.2132971 -0.8820075 9.852997 -3.5254817 -4.5805964 4.844066 -17.07646 -11.871148 -4.0364094 -10.427613 -4.780827 13.951547 -3.901365 4.025973 -8.3276825 6.1530337 20.873232 2.89263 -4.799688 -6.490218 -0.32827273 -2.413358 2.900102 -2.0030982 -3.4640062 1.9636273 -11.48669 -7.7107553 -1.2898598 0.87739575 -1.8252099 10.204863 -1.7307522 -7.5241632 1.5984409 1.2114916 9.6419735 13.271072 -0.19129947 -9.117205 -1.5116799 2.7330503 -9.906941 2.7574394 -12.339555 -1.5838012 -9.630535 -8.8127165 10.639574 -12.097802 -1.2169218 -5.787737 2.356056 -0.52847654 11.312329 6.882994 -8.940663 1.1824598 18.829702 21.855097 -5.1358137 8.258367 8.732738 5.904085 -3.8143463 -18.49452 -13.424722 -13.926282 14.760156 13.00323 -8.815146 10.191866 -1.5097971 13.455783 1.0391018 3.0112886 1.011197 16.4161 -7.868841 5.626951 -5.5295663 -1.2077258 -2.5699363 5.5859437 10.270725	Lamellarin alpha 20-hydrogen sulfate is a heterocyclyl sulfate that acts as a HIV-1 integrase inhibitor. It has a role as a HIV-1 integrase inhibitor. It is an alkaloid, a heterocyclyl sulfate, a delta-lactone and a member of guaiacols. It is a conjugate acid of a lamellarin alpha 20-sulfate(1-).
24778936	6.928402 10.865463 4.9145594 -13.285159 7.0804663 -11.120853 -5.7284055 11.571235 -9.64924 7.9346495 15.229456 -15.431791 4.2868714 -1.7645242 -2.1497867 -10.009495 -2.3610594 11.99829 -22.62794 0.006480612 -10.06009 -8.927138 -0.29042965 -23.096992 -9.023315 15.076423 -0.65828043 20.312538 -12.621821 -13.938115 0.8842112 -11.020236 -3.881614 11.036831 16.751947 12.792535 -8.81846 30.5446 -3.3509526 13.282826 -6.083136 -16.343533 -3.9752097 -7.640211 -22.434948 1.6267588 -1.1117194 4.7208347 -1.5716488 9.249829 17.693726 5.281652 14.089608 8.795969 12.700184 -16.361172 2.3745039 -3.4625108 -2.132358 -8.5736685 -2.4121125 -21.898188 3.5334225 25.164297 10.703713 3.2272513 0.48359454 -4.4442873 10.849262 -6.3021355 -0.5262655 -1.1955084 -11.69757 12.99369 -3.1628337 3.4241936 -8.002253 12.702578 4.0730047 6.141845 -12.682976 -2.8240392 -0.008263528 13.170527 3.0187972 -0.44052202 9.589532 8.336657 25.924202 -12.115366 2.6609502 12.091705 14.282447 -3.770932 -2.4957697 -0.5413425 8.353847 -1.2101501 13.17753 14.635665 12.112234 9.786183 -8.877331 -1.2810454 -21.940851 8.934132 4.068433 -2.9361866 9.321125 21.958097 -11.918666 8.321183 -19.992247 -3.3962212 5.9484887 5.3916597 -5.121281 7.306702 12.535484 17.425451 26.193386 5.0347137 -14.353155 -0.3857495 9.413554 -37.86734 19.761889 26.18732 2.919845 17.643642 23.176567 -15.15212 -9.887047 9.7473135 15.92061 -2.4477642 10.571899 6.208302 29.062065 2.2704217 -13.727518 3.00814 0.13893723 9.148663 25.327154 -31.567991 -7.0463014 25.125872 -18.81341 2.4548645 7.9511733 0.7288233 -18.870499 4.4950643 -11.043134 9.764385 10.968917 23.647448 33.030186 -3.0973182 -21.109638 8.113785 -13.91405 -15.703884 17.914124 -0.26810494 12.055927 21.395813 -11.56811 16.324188 13.39122 21.271019 -1.8648205 3.787808 -4.8983254 -1.9473925 32.741882 10.078845 -22.29315 -25.356127 2.8934708 4.4617257 -10.777865 -2.174954 14.928235 9.204126 -6.8718257 3.207524 9.16651 16.643885 7.6817646 29.601576 -4.0730414 -2.8535607 -0.85068166 1.575378 3.3574793 14.232791 8.497574 4.2445107 -16.16384 -2.7421086 7.2966366 6.994312 6.906168 -11.705265 1.8932049 -0.30199903 2.705002 4.2067094 -10.696956 -2.5340886 8.84314 -18.13344 -1.9905527 -0.60144216 -11.502235 -1.2002335 22.03802 -6.3086944 -7.4813766 13.212255 -12.283285 8.65189 -36.442837 1.8340963 -11.852381 0.006780021 -10.388676 13.053063 4.8722076 7.345917 -10.826451 -12.553635 4.508475 1.9279772 25.504225 -1.4825393 -11.493479 0.08474712 -1.7497096 -3.8537252 7.7049985 -7.5190268 7.6733985 6.2039175 3.829743 -3.2770305 -6.0851655 15.964698 10.555658 0.9773681 -0.3557694 2.0039988 3.5742977 -4.766953 12.1635275 -15.845426 -13.422649 -9.881189 6.338489 -11.949317 -1.2714103 -11.267469 16.51534 -0.5608735 1.544932 -12.847294 15.395591 -7.4424987 -11.484343 -5.873638 6.8483734 4.2622623 5.2418466 24.93959 -7.527297 -11.720003 14.6973 -8.889205 -7.5632896 -3.392452 -9.438856 -3.867178 17.498407 8.489949 6.222797 -5.806699 11.847878 9.4941845 18.82172 6.9383698 13.032083 -3.271401 11.42467 -14.918904 5.9056373 3.5850248 8.633659 11.998235	1-oleoyl-2-stearoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:1 in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid.
13450	1.0452895 2.6125395 -1.4209719 -3.7371278 0.67386645 2.027805 -4.189924 2.5346305 -2.5286968 4.919352 7.2709155 -3.6962829 1.997893 7.4710364 2.610222 -4.3317733 4.5400863 -0.972481 -8.822306 2.09421 -3.8923552 -3.0040362 -1.5952791 -5.029566 -5.5451493 0.51466054 1.9127 6.673461 -2.7217224 -3.0560734 1.8739791 1.8106676 1.1499311 10.183327 4.8368435 5.010534 1.3641129 1.8481134 2.1886802 -1.751322 1.8969166 0.5559238 -2.372367 -1.273675 -2.7025924 -1.7957252 6.3515415 -2.6200755 1.3337392 5.50107 3.3782418 0.26462978 4.939618 3.2767925 3.7890375 2.5578358 1.2805042 -0.5150116 -2.758959 -2.190918 2.339173 -3.3883486 3.7622106 5.4764767 -1.3158715 -3.4078767 1.3413315 1.9747918 -1.9399418 2.1599505 -0.6726879 0.1357745 -8.376633 1.2632266 -1.3314077 3.657309 -4.092161 0.8853012 3.813231 1.7542323 -3.1296647 0.7154468 2.0255418 4.1051993 -0.27314776 -0.1352801 -0.9913343 -0.054428093 4.372031 -2.602098 -4.1125665 -1.8005868 1.9457791 2.4259274 1.5376999 2.1341906 1.3001684 2.3568857 2.7548337 3.7598708 0.032290556 -0.68158174 -0.27675468 1.1579608 -0.36678776 -0.2211223 -1.7450378 2.230678 0.49215353 6.542989 -6.7100906 -3.5896294 -7.31163 -5.001625 0.7581387 -2.5341885 1.3964185 3.6326995 1.7212393 5.7448316 3.0787363 -1.2423607 -1.5759708 -1.2881215 4.8850083 -3.8966894 10.799951 1.8833587 -2.364539 7.1346526 3.8482435 -1.5257971 -6.980397 4.04093 3.0219078 -0.4819368 -1.987878 1.4384272 6.058112 4.914312 -4.9222646 -4.878123 -1.6158333 5.379264 2.7951074 -5.59105 -4.5882115 4.861043 -9.244006 1.4568884 1.6530249 -1.0702716 -7.919841 4.1860747 -1.918317 -2.9797866 -0.5720653 2.4878004 3.376107 -5.8394527 -1.1922375 -0.61348844 -7.2591147 -3.1653361 1.8468663 -0.7117093 3.8145952 6.7994494 -1.3374841 -1.7144985 1.3415984 -0.29599234 2.2666135 -0.50903153 1.2659289 -2.6369097 4.6724405 3.7894669 -1.5760865 -0.3380927 3.0404837 -2.2758024 2.5315223 1.8394893 3.07949 -0.35109645 -1.4170976 1.5782242 0.52653843 0.10073519 4.108513 -0.781191 -2.132827 -3.1945155 2.5921059 0.62873065 -4.3603115 -4.113358 3.5801418 -0.90913874 2.3632805 -3.802977 1.4739742 2.9261212 -5.036259 2.4294038 -2.2599325 -0.37140003 5.629234 -0.6806795 -0.8321297 5.318013 3.787501 5.1214547 2.7262292 6.9262495 -0.38539958 3.8989723 -1.7750778 2.0736885 1.6358932 -7.8974333 -3.7718856 0.1307929 -7.1062675 -0.08950141 4.1247697 -5.0288634 2.952046 -0.23907459 -2.4331045 3.5190318 -0.5185625 -4.7218065 0.73983943 3.9870472 2.5926974 -0.4115584 4.5809803 -0.3145039 2.5054471 -0.4721728 2.577296 -4.093864 -0.33593854 2.8008194 4.520321 -0.7200373 -0.5214952 1.6827972 1.7923731 3.488274 6.6962037 1.5546283 -3.8027332 -1.0583254 3.0619752 -3.1226735 0.65819716 -2.4817057 0.38224038 1.1438526 -7.772053 0.75850356 -1.3961499 2.0374968 1.3062022 2.3412817 5.5036287 3.3927557 0.6013249 -1.2766192 4.154615 3.240854 6.5811934 -6.699012 2.3229916 1.4793055 2.4431055 -0.62163085 -3.760709 -2.585582 -1.5004666 3.9047146 4.158021 0.7246926 0.45507228 -1.3102067 2.9100423 -1.5446463 4.2984242 0.7755731 4.4017906 -4.223291 -0.9059867 -5.2968864 0.07509448 6.9313803 -2.1632853 -1.3436916	Terbutryn is a methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by a tert-butylamino and an ethylamino group at positions 2 and 4 respectively. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methylthio-1,3,5-triazine and a diamino-1,3,5-triazine.
71728427	3.3928015 6.7851667 1.8340029 -5.4773793 -2.4207797 -6.913421 -4.1991315 1.5864608 -7.894576 6.594665 10.263103 -6.254567 3.2611032 2.5553818 1.541243 -3.9117575 2.97204 4.9614 -10.299863 3.2098203 -3.996495 -2.6319654 -0.99064285 -9.085708 -4.9995155 7.092928 2.923323 12.002774 -4.8552995 -5.6002607 -1.8528394 -6.4164176 -2.993049 5.1638846 10.880101 6.283068 -1.1851754 8.827453 -1.1087389 6.7571363 0.26263762 -7.9461794 -0.6477387 -1.0290673 -8.276506 1.5550568 -0.72813916 1.1976913 -2.8690965 3.7112622 7.6455593 4.313577 6.4803147 5.6365585 3.5215263 -4.3098803 -0.83038235 0.5241825 0.11777508 -3.979884 0.2986365 -8.523407 -1.4147968 9.658474 3.1691432 -0.86150193 2.0590022 0.29358286 4.997596 -8.589148 4.1976337 -0.047755152 -4.932143 1.7440455 -1.4664438 2.0742354 -4.519676 6.6978836 2.3161256 2.1849806 -3.7861314 -1.3420099 1.5014995 8.17217 2.2740288 -0.92126095 -1.3655782 0.9587571 8.280625 -6.173394 2.2371044 3.5781062 6.5559106 -2.1287532 -2.3291395 0.4233278 -0.060524933 0.84730643 1.5530922 3.0818012 4.4047737 0.7584679 -5.3224235 -1.8943638 -7.050628 4.894713 -1.2627344 -0.012213819 4.397066 7.8095417 -5.980717 0.78314584 -10.585885 -3.8309612 -0.2592765 2.2965913 -5.2849 4.426088 5.426111 8.153016 12.673132 0.43504074 0.4562378 0.8215241 7.4085693 -16.66586 8.27311 11.84185 -4.0919623 8.117789 9.229482 -6.9772277 -3.7926528 1.5774937 6.697574 -4.1383886 3.3354104 0.9865874 11.447568 2.4017146 -3.6334403 0.56190836 3.3960965 5.8903565 8.695025 -12.903433 -3.1021156 7.98957 -6.148494 -0.6347468 -0.40325207 -1.5467144 -9.417535 1.5798268 -2.315144 2.2680626 0.92291546 8.697794 12.600279 -2.0548306 -10.067534 5.902461 -1.3938029 -5.915088 7.1911263 0.053649016 2.6958098 8.52333 -3.6460483 5.4654994 0.45230082 7.6520715 -1.4297357 2.822705 -1.0627394 1.3403611 11.969412 3.984782 -5.9067082 -6.5117903 1.9486569 2.7125661 -5.618551 -0.05776219 6.368054 2.4786584 -4.927465 -0.98313606 4.866737 7.4580746 3.4066448 10.902445 0.73591316 -2.4100425 0.745867 5.599927 5.672899 4.1059117 5.3713984 0.99099374 -1.8937701 1.270802 3.142277 1.0843194 4.3358626 -4.8202014 0.77314687 -4.1722245 3.1237888 -2.0542352 -3.0589876 1.5485263 5.35453 -8.781335 3.1450317 -2.8349228 -1.3557515 -5.9533405 5.657737 -3.0642974 -2.382518 6.9872103 -4.38183 4.428874 -14.717751 2.7210503 -6.5777764 0.11125489 -5.33633 5.533614 4.3319616 1.6777792 -1.4926254 -5.297055 3.770321 -0.64556915 9.89856 -3.5170312 -6.9801884 -5.289203 -1.3311024 -1.7330173 1.4429946 -3.6345744 1.0986756 3.8583062 -1.725769 -0.6852091 -3.944173 8.800703 8.320464 2.1400247 -1.7707236 2.5714314 3.4944632 -4.086122 8.724936 -2.142439 -7.7998257 -4.482722 4.59466 -5.2207913 -2.5416725 -3.5334888 2.9572878 2.3356755 6.053226 -3.4643242 7.8110948 -3.436963 -5.650805 -1.4168354 1.5409317 3.205773 -0.217101 10.913335 0.15798824 0.8742187 5.594297 -5.0346117 -6.3416734 4.752577 -3.5509255 0.6121936 7.8081927 6.0123997 0.44381633 -3.2675498 7.104542 5.4437933 6.1049776 2.3570735 5.0487623 -1.9825102 2.51313 -1.9564184 1.8527511 1.510392 3.2049346 1.9542259	(8E,10S,12Z,15Z)-10-hydroperoxyoctadec-8,12,15-trienoate is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid. It is a conjugate base of an (8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid.
70679148	7.040485 19.39823 6.6140575 -7.593135 5.4686255 -24.930374 -4.3110857 14.540493 6.31236 12.744077 16.59328 -12.686049 -1.7900618 7.7658825 5.641474 -10.438295 6.2570534 -1.3044344 -30.7525 13.012191 -20.168493 -18.28337 -17.792316 -15.325687 -16.81969 5.946866 3.9903383 16.625141 -7.6683507 -15.3411255 -1.4404395 -2.8322387 2.1774049 15.592003 18.239319 8.432207 3.4091046 18.854515 0.92717534 5.6126556 -13.989911 1.3230076 -3.8744142 -8.326977 -16.068357 0.47437394 8.479521 -0.9360417 -3.9359326 7.703336 22.8983 -1.7539263 13.276297 10.524077 18.659613 -4.3381944 3.3289816 -2.841116 -9.968615 -11.819402 5.541197 -11.035104 8.128646 12.108799 -4.21943 -0.710042 8.266216 2.152203 6.0162854 2.5780938 1.023644 8.476027 -19.552202 6.8542705 -2.381859 1.3015369 -20.4559 7.4368787 5.9893546 7.2011395 -8.64328 -12.293226 -2.8178778 7.1739492 3.8675392 -2.694908 11.020926 8.6016655 14.90352 -7.8565264 -4.847418 -0.7989539 6.3373165 4.5744414 -7.8517213 1.0507102 15.853302 -2.3835313 5.600992 2.0298123 9.650313 6.986409 -10.787087 -2.4396775 -3.2842824 -3.8385096 0.5071436 -4.647745 7.5008736 21.9551 -17.972006 -6.0350394 -12.346128 -1.7713461 15.755589 0.9967037 -2.0716748 -0.22784421 13.041872 11.291382 19.184872 -4.0132227 -24.126331 -1.4120709 11.883762 -23.590408 28.861902 15.144081 -1.6021494 20.666496 12.490426 0.2125437 -17.804932 19.611341 24.428858 2.9943314 7.4765253 0.20305339 26.644762 16.073202 -0.61012685 -6.784556 2.4193995 15.767855 27.122126 -22.168146 -4.223478 25.623821 -21.128086 3.1244702 14.9447565 2.0239432 -22.190046 1.3191563 -5.0178065 5.2831335 18.180283 19.62042 22.479893 -11.152714 -14.721337 2.5210276 -19.661251 -10.991807 8.820807 -13.207606 27.859222 12.388177 -19.722185 -0.8270454 7.5512853 12.514492 11.388414 -6.5329623 2.1404324 -7.0838695 23.49373 10.962524 1.5075788 -5.9243083 2.8634508 -1.0958588 -7.424162 -2.909053 11.001749 -0.3238766 -4.585096 -2.1683109 3.5648174 -0.49528724 14.6920595 12.364112 3.5968986 -3.3262212 -8.151992 3.7136707 4.418748 -3.394864 -3.1592038 -2.0054026 -10.543569 -10.493832 11.026405 18.171516 2.3042617 4.4605694 3.6865842 -1.5826726 13.384664 14.544613 2.2104683 2.360504 -0.5611517 3.2153723 -0.27808943 11.258234 -4.97786 6.954883 13.297159 0.9078878 -1.6598475 -7.6577673 -9.431835 7.817259 -16.02925 -10.525857 -3.0665748 0.94254464 0.43902364 -3.0336301 -0.40852138 13.905286 -6.503573 -7.327715 1.9938688 2.449141 18.153301 -5.26132 -2.7984173 -4.609957 8.422039 0.88170034 -2.1594527 -7.236269 12.161686 -2.4218793 3.428542 -5.6465483 -3.6554112 -1.9347664 14.036484 7.660581 5.5729823 -1.5398059 -2.2867954 8.528217 4.614628 -18.809713 -3.8597498 -4.612187 -0.93671596 -9.197894 -2.2044988 -3.2590992 6.949238 -4.056589 4.7163754 4.7506804 9.365015 -6.6224217 -0.27579057 6.497564 15.700324 0.9988018 22.713408 4.0236235 -0.6656389 -13.674554 0.10814037 3.819456 1.011042 -6.90711 -9.754621 0.71239215 13.460506 -8.810837 1.1620967 -8.303583 7.7607565 -6.326377 18.307121 0.30735424 15.388493 -7.12796 4.0645404 -17.104132 -3.414887 8.484191 6.530093 9.182606	Malonyl-CoA methyl ester(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of malonyl-CoA methyl ester; major species at pH 7.3. It is a conjugate base of a malonyl-CoA methyl ester.
122391250	-0.6098938 10.677591 1.6277711 -1.1902804 -2.5240269 -28.842644 1.8322593 -0.75601697 17.640709 5.8843527 -2.6955578 -6.1381927 -14.197775 10.541378 6.1476974 -0.024839953 8.870344 -10.220225 -31.849644 16.2944 -8.902002 -20.154371 -14.697167 -7.520789 -13.552681 3.7236185 1.926089 10.1897 2.654638 -4.5402875 3.992107 -0.8026413 6.550875 14.275363 24.854618 -0.25586823 -5.8998246 12.453837 1.0994208 0.8032104 -19.02009 6.6765933 -1.6844269 1.9175482 -3.0534039 -0.7264651 0.19269511 7.030155 -5.335368 28.520357 10.08574 -5.349289 12.506505 2.143468 20.037579 3.9284594 -6.2819805 14.652612 -5.3540425 -1.4030578 6.9492497 -12.024541 -0.38093185 10.47442 -9.860626 -1.7988074 6.601907 8.060719 -0.07182813 -11.673911 0.8268865 6.529888 -13.101475 5.4762297 1.971398 -11.819533 -24.655891 17.488668 1.9511747 5.097908 -13.069351 -12.763006 -5.7881956 5.2619843 7.070706 -5.5450296 8.944566 3.2837927 10.170763 -5.360135 -1.0320671 -3.4211435 -3.2005038 4.7113447 -5.15009 -6.64144 10.2897005 1.7115517 -0.03618887 -7.834556 12.784403 -4.178378 -18.713043 -1.7591379 17.018375 6.7451262 -4.273859 -0.5060363 0.36445066 5.521359 -10.007623 7.6793966 7.037352 -1.8401576 21.728468 -14.656292 -5.7448816 9.386754 16.406998 10.536013 12.287182 4.0681567 -15.003422 -8.824027 9.251745 -27.155277 21.483477 12.562326 -20.891666 9.316008 -2.4916863 4.8085985 -17.107956 19.619442 30.796917 7.564893 8.941392 -4.5836096 19.98511 19.090841 -9.2924 -0.7029844 5.244054 5.13387 27.224735 -10.025523 -11.264275 20.701181 -15.76661 3.0310793 11.845727 4.9730334 -9.525036 2.8539076 0.5962162 9.331442 27.504742 11.309885 24.475857 -7.4421973 -27.122114 0.7628993 -10.068799 0.43665752 4.7079253 -4.6912913 40.79441 11.211884 -15.8996315 -4.276911 11.505804 15.14222 11.290758 -2.748103 -4.081027 2.0433216 16.061232 15.7426405 -6.2490835 0.5171223 -14.551818 1.9157892 -18.304161 -0.1612261 2.4359615 -3.9907517 6.268568 -13.311503 4.1227326 -2.3262258 10.597898 7.169142 5.9030156 9.365528 0.301887 10.239896 5.0596538 2.395184 2.8476205 1.3781755 0.5482433 0.31082675 8.154545 20.256044 7.5484457 0.25508142 -1.0194087 1.7096174 0.3072548 12.0818615 3.4616287 -3.7907748 -11.664199 -4.9734874 -4.1687393 12.016689 -1.2597448 -2.4716635 4.7479076 -8.906415 -2.5232697 -5.168321 -3.0255368 13.082041 -4.7953396 -14.607836 -12.30906 5.4766955 6.154596 3.072242 2.5469596 4.6348724 4.181402 4.5580473 -3.2391253 3.1955357 14.19263 0.2529347 -17.401146 -8.448391 -6.543845 -3.819635 -4.21283 1.5131426 11.185817 1.4463573 3.2427058 -7.5869617 -4.5427847 -6.1751204 6.0793467 3.8287146 -11.168398 9.74377 8.395157 13.188034 2.3530576 -21.65556 -7.0860934 7.3324957 -11.889278 -7.3297253 3.2983017 0.09677479 0.4744875 -6.0738654 9.581875 5.3938303 13.034918 -0.22209315 1.3378508 1.1808096 1.7623268 2.3197546 21.748997 17.893778 -1.494832 -9.801069 5.791905 8.948312 0.7502022 -6.043559 4.526208 1.0008754 11.450399 -14.174781 -10.078326 -7.513658 15.889955 4.6279817 5.886099 -11.514607 25.029936 -2.6613991 3.3281813 -22.23012 -2.3824115 -9.743085 11.771846 4.52594	Alpha-D-Xyl-(1->3)-beta-D-GlcA-(1->3)-alpha-D-Xyl-(1->3)-beta-D-GlcA is a tetrasaccharide consisting of alternating D-glucuronic acid and D-xylosyl residues joined in sequence by (1->3)-linkages. A repeating unit in glycoprotein DAG1 It is a carbohydrate acid and a tetrasaccharide.
91862933	-0.5412666 5.401013 2.1760378 -0.27351105 -0.428091 -14.263747 0.5404359 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335048 -7.376264 6.8167863 3.4703386 0.11451566 4.8330536 -5.8650856 -17.758333 8.219983 -4.079647 -10.964178 -8.237728 -3.4654129 -7.3755827 1.7988268 1.0241811 5.2671566 1.9246157 -3.0225885 2.7396226 -0.99299157 3.0363228 6.694302 13.325782 -0.7765759 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952364 2.3502762 -0.67497087 1.5146809 -1.5699369 0.10014409 0.39666212 4.5018044 -1.9016188 15.414293 5.0712247 -2.9604726 7.0861135 0.22778574 10.022839 1.1750826 -3.0089846 7.777829 -2.6367712 -1.1115576 3.4116182 -6.357154 0.16432613 4.996045 -3.8729384 -1.7793304 2.9170115 3.8652372 -1.1532451 -6.9385023 0.2761819 3.2820728 -5.74551 3.303668 1.6769509 -5.1550107 -11.5618305 9.177495 0.14846963 0.98677653 -5.8509264 -5.845757 -3.2314641 1.7705346 2.8349094 -1.703927 6.72294 1.0605913 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.79756767 1.1505305 -1.8160192 -3.201917 5.727886 1.83897 -0.18520994 -3.3552313 6.6668367 -1.0396099 -9.955624 -0.8123578 9.087671 3.437172 -0.9154456 1.8997759 1.2058558 2.5961125 -5.328588 4.320577 4.4402523 -1.588664 12.001199 -7.656433 -3.7024076 3.8020866 8.330018 5.4156423 6.8072605 2.124624 -8.801074 -3.5976233 4.2130747 -14.001405 10.092952 6.27787 -10.238258 5.2891355 -1.4398397 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946516 10.015042 -5.3307385 0.603624 3.3390121 2.5110633 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.264697 2.156281 -0.113364644 4.6722903 13.991565 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.616837 -0.45595405 3.0260868 -1.6807263 20.497828 5.0868115 -7.1629133 -1.3658766 5.8895893 8.266325 5.8334947 -2.1897256 -2.2215672 1.3541539 8.050971 7.976346 -2.394207 0.445884 -8.412935 1.2269809 -8.281725 -0.0415096 0.973337 -2.6934457 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.9580412 4.874256 0.2977135 6.3661575 1.5044874 1.233397 1.5821553 1.1576041 1.4895543 0.009337017 4.2301254 9.445969 4.5205555 -0.32026294 -1.6298763 0.15865262 0.031869125 6.067811 2.2066548 -1.6321406 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.28914225 0.018240072 2.7114751 -5.6156077 -1.0715353 -2.6662428 -0.511101 7.2859707 -2.2033134 -7.7584596 -6.551376 1.8627273 3.6862774 1.2904809 1.3951467 1.310062 2.6919453 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.4018717 -3.6738205 -2.2958236 -1.8177826 0.2472216 6.9155107 2.0941486 1.0049824 -4.1320863 -1.8529093 -2.3237858 2.428402 2.3124208 -5.580207 4.7987785 5.146044 6.4511976 0.41060445 -11.20477 -4.998458 3.5316172 -6.3629084 -4.0652924 2.0251515 0.021512847 0.7446603 -3.2730854 5.152135 2.7190125 6.547726 0.13080625 0.9979304 0.5940475 -0.19151601 0.29277378 11.654606 10.529102 0.02047409 -5.2062483 3.9324453 4.8011913 1.0244032 -3.1845365 1.3031197 0.34256095 6.616689 -7.392769 -5.4024096 -4.20241 8.56161 2.997042 1.861571 -4.7428527 13.633677 -0.8220173 2.6260965 -11.273514 -0.8736186 -3.797534 5.5342727 2.739456	Beta-D-Glcp-(1->3)-D-Arap is a glycosylarabinose consisting of beta-D-glucopyranose and D-arabinopyranose joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a D-arabinopyranose.
71627221	10.3791275 29.201324 6.4090605 -13.881634 5.741216 -31.01435 -9.990201 17.071096 -8.074228 22.452955 31.56282 -22.561316 5.0604124 9.070445 7.843953 -12.13379 13.206523 9.085472 -47.209457 16.561123 -19.856531 -19.30161 -17.21243 -29.600739 -22.347479 16.1583 6.632565 32.619698 -13.606604 -20.832966 0.39368796 -8.2178135 -1.3299171 20.50374 36.088646 18.016745 2.1977878 33.792473 -0.3754613 11.905599 -9.823144 -13.658367 -8.006626 -9.500003 -30.917072 3.2997668 6.081956 2.88588 -6.572208 16.610033 31.863142 8.049346 22.200874 19.368742 22.400309 -14.146971 0.13850811 0.3270474 -6.555382 -18.36008 4.0988393 -25.933857 9.293822 33.50663 0.54502004 0.22257581 7.219982 1.9604335 11.898641 -9.60901 6.101241 3.4893692 -25.249918 13.05305 -1.5322301 7.6452937 -21.489006 20.777195 11.364585 9.52215 -14.317157 -8.564377 3.0365267 24.340345 5.8191996 -3.231839 10.450512 5.8439374 31.049084 -22.919952 -0.78217775 4.1304064 20.047577 -0.20746858 -9.14608 -3.04784 13.45559 -1.9314346 9.10012 10.802748 16.60263 11.548489 -19.364256 -2.9945984 -13.472548 6.107249 1.430156 1.541172 14.995872 33.10351 -23.906622 -0.16508608 -27.657925 -9.023201 12.719141 0.24676889 -13.163673 12.845212 21.984238 26.786007 37.23225 0.030223988 -21.829689 0.29404327 24.3815 -48.123043 41.06977 33.508453 -10.087524 35.40024 27.51344 -11.731351 -23.467123 23.45701 38.20307 -5.9824343 14.179183 0.855136 42.714657 21.447718 -6.265052 -4.8575454 9.048064 22.947508 39.548557 -43.92346 -13.051877 40.73199 -34.80336 2.4709024 16.229294 -2.3639424 -35.93503 7.1551166 -13.2490225 9.623365 20.184126 32.947536 44.323578 -16.274675 -28.459724 9.070711 -24.902699 -17.11711 22.568012 -8.019659 32.33013 27.170269 -19.970173 6.454107 7.162314 21.463783 11.660299 -1.5599008 1.3291383 -3.102394 41.536137 12.8491335 -14.154237 -12.550548 2.4127176 1.4906913 -12.816296 -2.3194058 26.63415 5.6852975 -7.6934237 -6.7778883 9.285371 9.185728 18.11865 26.504665 4.0707855 -7.1557426 -1.8193264 15.492479 10.51117 3.7515607 6.4906864 1.9015546 -10.46705 -8.338743 15.90743 14.922254 8.582704 -6.5140767 3.5092673 -10.190132 14.645724 8.972027 -1.7291111 7.7124686 12.311489 -11.141694 6.2902527 7.11829 -5.6072397 -1.7309414 21.45772 -8.156911 -9.549228 6.3645697 -17.228207 13.103131 -40.585175 -1.9519721 -17.721695 -1.1016886 -6.4243965 6.915169 6.5524783 14.586091 -10.111219 -13.24318 2.4555738 2.7336922 32.88742 -7.1777687 -15.3143215 -12.079716 2.4684737 -2.8192344 1.2152977 -8.416404 11.299857 5.229968 -0.85336584 -9.088898 -9.72201 16.99198 26.76523 10.03264 2.894464 3.218418 3.2737312 0.24265456 17.653603 -25.192272 -19.053452 -11.824804 2.7240543 -17.100275 -9.491108 -8.916333 10.482899 -2.081321 17.449091 -4.819909 20.889818 -10.490861 -9.050899 2.4864533 12.663008 1.5632229 17.472029 25.157372 -6.3585505 -11.741438 12.050937 -5.3655276 -8.536389 1.9838669 -13.056348 2.5975106 22.208582 2.0734017 2.9756522 -12.778315 18.71179 5.3335958 20.799778 -1.9517417 21.087101 -6.1574473 9.518419 -19.274265 3.9171584 9.088132 8.186613 10.604454	(16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA(4-).
126456471	4.4489856 11.046452 1.7997751 -6.704438 -3.6933167 -7.008212 -7.4693785 1.6121238 -11.451586 9.341305 14.028313 -6.7737947 5.172038 4.128326 3.4401822 -4.242184 7.7887626 6.3552437 -15.012519 4.9446154 -1.0138919 -3.1091168 -0.6954026 -10.031356 -7.417401 5.6048584 4.9305634 14.024649 -5.965643 -7.2309933 -0.669155 -5.4654045 -4.7792535 4.9719934 16.88474 9.228849 0.7672704 8.365324 -0.44665545 5.325747 2.88485 -8.952646 -1.7446258 -0.30381897 -9.165871 5.1877584 0.13411143 2.202224 -3.9444606 3.8479543 8.574446 7.2091017 7.681168 6.325616 1.261206 -5.5610332 -3.1347084 2.5574005 1.8229125 -6.293439 1.10236 -9.845313 -0.99483025 11.99668 1.7965473 0.8177139 3.6603677 -0.109807566 5.340918 -12.5962305 7.341739 -0.98801255 -5.3994036 0.8849309 -1.6886812 3.8955688 -5.3302817 10.469889 5.3332915 3.6942022 -4.3103743 1.0533099 3.4640594 12.193004 2.2967024 -1.8630086 -3.6059701 -1.1330708 11.7992935 -8.696445 2.6809711 1.9423614 9.744622 -3.1929893 -2.689902 0.18651265 -2.0205398 0.8262445 -0.8096154 3.3686028 4.924718 0.32365882 -7.433499 -3.0221334 -6.8280663 6.522292 -2.8556752 3.0634406 5.7804155 6.511148 -5.9920554 -0.4139602 -13.064391 -6.9929724 -1.5153118 1.5211296 -10.433554 9.684859 6.293207 11.610194 14.907468 0.33562163 5.2400794 2.4059124 10.5544615 -20.209904 10.667913 14.868127 -8.289026 10.989207 10.470208 -7.2738233 -5.014228 1.8669405 9.862325 -6.5387826 2.7366507 -0.81982183 13.957321 5.3018594 -2.7847466 0.75227195 4.876086 6.0766296 9.759653 -17.155153 -4.99589 10.258284 -8.761982 -1.7034857 -1.5435526 -3.6711113 -12.087069 3.4779234 -0.7119486 0.8905575 -0.8560712 9.954381 16.038082 -3.4930017 -12.55918 8.169552 0.6011616 -5.3116093 10.46808 1.2577267 3.5498855 11.074863 -2.7796633 5.9721103 -1.3383168 8.819708 -0.22013795 3.4453628 -1.5323243 4.0588894 13.617548 3.598933 -6.5458465 -4.6259727 0.9058199 1.9375148 -7.8621855 -0.59213233 7.7832055 3.166267 -4.883918 -3.0714827 4.497741 6.883087 3.5900526 12.086783 2.2994747 -3.154286 4.7674913 8.670543 9.000712 3.4971004 7.229614 2.787328 1.7991891 3.038236 2.2789261 -0.8148774 4.7269073 -5.15661 0.9234257 -7.492914 5.2015033 -3.7228503 -1.9532589 4.681913 8.1672735 -10.309952 5.59118 -5.407053 2.2507591 -8.353724 7.1684837 -5.410884 -4.0389867 11.385037 -6.2401276 4.993343 -16.688679 5.6215577 -10.003838 -0.27311534 -3.8770356 6.3132906 6.26186 1.9946806 0.76197195 -4.9160886 3.5750525 -2.1434605 9.091443 -4.3319526 -9.894812 -9.9389715 -4.2171583 -2.1167538 1.2160897 -4.2796845 0.7574241 6.4056597 -4.9039683 0.2809093 -5.2812424 13.535025 10.820126 2.6256456 -0.49503815 3.1918418 4.8726745 -7.826347 12.207277 -2.3771768 -10.828739 -6.1050534 5.749566 -6.585719 -4.823834 -4.2980294 1.7096403 3.8464534 11.761076 -3.489736 9.477509 -3.2452111 -5.631457 -1.1527702 -0.8355083 2.3165038 -0.5587598 15.473227 -0.4330031 2.9702296 7.774047 -5.6657867 -9.241959 8.944182 -4.0302124 3.0903122 8.697081 7.6412835 0.4436107 -4.4245543 9.237692 9.37926 4.690031 1.1962471 5.4687557 -1.8747735 3.5744812 -0.34721532 1.6023802 2.2478063 2.4010391 1.5486552	(4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 22-positions. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is an omega-hydroxy fatty acid, a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid.
70697984	2.0063217 8.267435 -0.008068383 -5.2288895 -2.6219094 -15.554919 -4.078729 3.6335614 7.391088 7.1954885 6.682951 -8.567154 -5.3228507 10.337705 6.708831 -4.0694585 14.201754 -3.166174 -24.254278 9.722207 -6.0566506 -20.694748 -9.434717 -5.3553705 -6.068507 3.1995103 2.6397276 13.027978 -1.9898986 -10.820289 1.1292082 -4.376448 3.2043834 11.644772 14.061012 3.7310214 -2.3124292 11.674596 -0.54214203 0.32930937 -9.100351 5.207593 6.7531853 -8.014933 -4.520277 -2.3746126 2.2057211 1.773807 -3.6360602 15.395517 10.90019 -4.5560803 10.66276 4.9996815 7.072439 6.1760077 -4.7173934 5.8739214 -4.3113227 -2.9702992 9.760655 -8.27989 -2.3184905 11.143986 -6.982955 -2.8804388 6.2832317 7.769426 -0.32448584 -3.5432172 -2.164396 3.371114 -11.505446 2.7530007 1.9141121 -5.5355177 -9.896129 12.653653 6.649955 10.302919 -5.9123526 -8.679738 -3.1288652 8.582026 4.0652046 -5.432784 4.4692264 -1.5870146 12.794568 -5.306927 2.1075797 -1.6114691 -2.4439578 2.9180732 -0.4577104 2.8797486 6.431554 2.2539096 -8.689704 -4.625291 3.9365845 -8.787047 -14.546237 -2.7086048 11.555439 5.8509307 -2.3894293 -8.363139 -1.048037 8.00006 -10.45274 3.7889009 1.4010298 -1.7678331 15.342559 -7.667848 -0.5771278 0.91148597 8.550434 13.104625 8.445503 0.43458462 -11.089947 -3.9057262 13.323772 -19.380407 16.269802 8.66061 -9.787067 11.505168 4.2835026 3.4032927 -14.822628 11.35818 21.712458 5.425373 3.9281964 -1.5466944 15.676408 15.506662 -5.723925 -3.3544292 0.96258974 6.5217657 16.538742 -11.765932 -11.16318 11.513652 -12.21214 0.5325876 7.201824 -1.5009465 -16.189041 3.1398513 -0.5607546 2.3441262 15.626677 8.515051 13.618045 -9.183124 -14.877105 0.16004103 -8.768557 -4.62453 3.0274863 -4.3877306 25.830135 9.178793 -15.2024 -5.0770154 4.3444715 9.092647 8.112601 -3.3465276 -1.1609727 -1.9559872 9.78272 10.971484 -6.2298555 1.4570756 -2.1598127 1.2350439 -13.953686 0.11223067 6.4014072 -0.7803073 -8.101359 1.3379741 2.147993 2.306248 11.995556 4.7575884 1.7003169 -0.39802542 -0.696539 3.3229544 8.946276 1.6956794 2.9292998 0.9655323 -0.54755783 -5.2221713 5.4305706 13.956122 1.9645348 0.090685405 4.3125477 -2.2040439 5.250329 8.838341 -0.27495027 4.3297167 -5.753649 -8.401114 4.4469733 2.9232383 -4.961991 -0.36900723 4.133514 -3.7693927 3.5558324 -6.422934 -7.6761656 5.5963697 -8.720996 -7.48653 -1.4225304 2.3983667 4.4231734 2.7002916 3.0555506 7.8687024 1.6382394 -3.6136909 -2.6686914 2.45403 9.016915 0.071473025 -8.36055 -10.856971 -1.550582 -2.6395154 -8.164921 1.333084 1.5100237 -4.525589 2.357351 -1.0390935 -6.2892804 -2.9624221 6.9602323 5.931549 -3.787334 2.2418668 0.9761539 7.2849913 7.4358015 -10.732423 -0.8785509 -3.7096007 -8.612634 -7.1239686 -3.1142774 3.9077294 -4.4791694 -6.0398645 4.7544894 0.7299656 7.483026 -2.2456095 3.5111375 0.6026291 0.029071689 11.765839 16.902771 5.349943 0.66319895 2.776813 0.76062316 -0.09511119 -10.03578 -6.0300093 -1.8486885 4.9639077 8.715697 -9.156617 -8.370395 -0.99413395 14.704885 2.9249084 7.9982314 -5.602777 22.401829 0.6096492 -0.228373 -17.668726 6.228954 -4.1091347 6.99243 9.580636	Platensimycin B4 is a monosaccharide derivative of platensimycin isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of phenols, a monosaccharide derivative, a monocarboxylic acid, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
83814	-0.2649009 5.4484725 -3.7682972 -2.5352874 1.1260903 -4.317497 0.45202 3.7289019 -3.4244084 2.2059228 -0.9571951 -6.3576174 0.13877198 -2.388902 -3.7901123 -3.7119052 -0.73993325 3.0259714 -7.481699 3.4473808 -5.869606 -6.5893064 -3.4381948 -8.142841 -3.3346791 8.0848255 1.7086086 1.7064368 -3.9103765 -6.5057464 -1.2234349 -2.5715845 2.3692293 8.850685 5.5967956 3.3174145 -6.080458 6.136892 -2.8923428 5.406779 -1.5898827 -2.2115057 -0.7594864 -0.083389275 -9.765449 0.59956235 -1.4323378 4.198119 -2.264964 3.6710968 3.065956 1.5968025 3.8043928 4.665996 2.995597 -1.8256521 3.008285 -0.30872327 -0.085073724 -3.095618 0.22047499 -4.6189494 4.120375 8.38713 -2.3835773 0.4932448 2.6552584 4.885594 -0.8036545 -2.4080408 0.18737394 5.778939 -7.3213353 -2.5046892 -0.21566898 -4.8055725 -5.190433 3.6673863 3.2456589 4.754654 -3.9412408 -6.09085 -0.3632158 8.092562 3.4996254 -0.17709659 2.9777443 4.007371 8.803437 -4.7034187 -1.2353423 2.6893327 0.7588219 4.04804 -3.887706 3.512527 1.0217143 -2.242182 -0.4233188 2.487765 3.8056653 -1.025384 -6.007679 -2.162128 2.6015077 0.10629241 0.06354144 -0.69164187 -0.8384598 9.448316 -4.5164437 -1.0867504 -7.7242203 -1.1420193 3.6211553 -2.2425718 3.2395453 1.4226882 2.228639 8.401585 6.1036797 -0.75082403 -8.901025 -1.7733986 6.1400466 -11.224579 11.533492 5.753282 0.55154175 8.215159 9.879618 -3.9732616 -5.3694806 6.029526 11.496665 -2.0149634 3.0009758 1.2776594 11.419985 3.1945007 -3.2755153 -0.60292083 2.162236 7.012634 10.337658 -6.80339 -5.1916943 9.700909 -7.0698605 1.9235002 3.0559678 -0.13043301 -6.96995 1.2736683 -3.331849 -0.8887039 11.096332 6.0916405 9.145417 -6.5753675 -8.18441 0.796306 -9.451006 -3.8075287 3.6623178 -4.4537973 10.267876 7.006314 -4.4396772 0.22655836 -1.9113474 4.775339 3.506427 -0.2607196 -0.58243346 -2.9298847 10.443598 8.928282 -7.779084 -6.193795 2.3026972 -0.84628373 -5.7516155 -0.92185825 7.6316442 0.9100021 -0.5686801 0.9519049 5.8700705 2.9945507 8.5507765 9.791093 1.6643963 -2.4610329 -3.553087 2.3444343 3.218356 5.846382 1.6051395 -1.5965018 -4.6651096 -5.272583 4.794342 5.8523917 0.51465696 -2.7123404 2.6334274 -0.7112211 0.92557776 2.0053382 3.0288157 2.118551 4.1015654 -3.7361078 6.050846 2.5199618 -5.3755336 -2.2246578 2.7004728 -1.6642101 1.6327736 0.31860316 -4.0028734 2.0802336 -13.784825 -2.6469483 -4.0816703 0.4377715 -5.9432874 2.7086592 -0.6513763 2.4390068 -4.455841 -3.9420729 0.7965809 1.3855089 7.2310205 0.1367867 0.1966086 -1.1495231 3.0154424 -3.9977133 -1.2865136 -0.38152555 0.5415728 -2.7389483 2.6359153 -2.3506932 -1.7917961 3.4929411 10.189033 2.5133634 -4.728956 4.167927 -1.9584181 2.6376965 9.156403 -7.612055 -2.56121 -4.19813 -1.017792 -7.5970316 -5.0160255 -0.43705633 0.9183139 -1.5111499 4.200736 0.56944543 8.732399 -1.8937157 -4.6373954 0.7473834 2.6630871 4.19582 3.9166083 1.6532898 -1.6063799 -2.7311018 -0.37405396 -5.263997 -5.8393207 -2.7530928 -1.3916376 0.3709522 8.311607 -2.737077 -0.76034313 2.603402 7.2670174 0.8926139 7.990484 -5.03285 7.3618712 -0.02151838 0.5941612 -8.936093 5.0069213 -0.5092705 5.321396 4.050445	Biocytin is a monocarboxylic acid amide that results from the formal condensation of the carboxylic acid group of biotin with the N(6)-amino group of L-lysine. It has a role as a mouse metabolite. It is an azabicycloalkane, a thiabicycloalkane, a member of ureas, a monocarboxylic acid amide, a non-proteinogenic L-alpha-amino acid and a L-lysine derivative. It derives from a biotin.
25201710	1.1833076 7.566597 2.692446 -2.8162057 -1.7165192 -7.6677446 -2.526309 3.3274763 0.36846712 2.0901763 5.2451706 -4.7567115 -2.6848996 2.345312 -0.06046129 -1.337736 -0.86479634 -0.9813032 -8.627418 3.3724754 -6.5151668 -5.510894 -3.7677143 -3.6509478 -4.0902843 2.5820065 0.71648985 2.5937717 -2.3880696 -5.618826 -0.051691767 -3.2101474 -1.6996162 3.3701866 5.560831 3.5434875 -0.8520795 4.8388777 -3.0734022 0.970768 -4.319291 -0.85379773 -1.7611166 -3.0539918 -3.415419 2.4887252 1.7035725 2.091332 -2.2974324 3.1213367 6.299398 0.0063247904 3.4935334 2.1843982 4.4496245 -1.0056326 2.0905678 1.4520167 -3.7607954 -3.0453398 1.3024583 -5.00277 4.1495414 4.5508733 0.01662603 0.11542389 3.5572207 -0.4539588 -0.14199494 -0.030826543 0.783659 4.1860943 -3.941107 0.6982238 -2.6180184 0.35166913 -4.411836 2.0781438 1.110317 1.6499761 -2.3556619 -3.9747877 -0.30079803 0.17689101 1.1392022 -2.9424386 5.5867715 4.199027 6.186733 0.17578599 -0.9939134 -2.600798 0.6145772 -0.66291004 0.022079516 4.255207 3.1579463 0.82779026 -0.054034814 0.7815546 4.5832944 1.7101588 -3.8100843 -3.506465 -1.4498577 -3.6495578 -2.2217977 2.7760956 1.7282028 1.9131126 -3.258087 -3.6700516 -2.7803063 -0.63716006 5.2117424 -0.28110456 -3.3689487 -0.16439077 3.3733752 2.6266806 4.6197433 1.8428048 -8.599949 0.57260704 1.7745454 -3.5161421 5.061468 6.9710503 -1.5880419 2.915938 2.6454268 2.3911414 -4.0919 3.0692954 6.3211355 -0.7600469 1.5908575 -0.6138117 8.367277 0.7365326 -1.7984455 -1.0041815 -0.29831898 3.4864624 7.1813817 -6.3559794 0.4688789 5.7103906 -2.4748766 1.4726555 2.5022795 1.2331722 -7.4280534 -0.230768 1.3129715 2.1378794 4.4794536 5.6603265 6.031284 -1.556989 -3.6616137 1.0024371 -3.2446904 -2.9162424 2.3966668 -1.0723047 6.7318435 -0.6313542 -3.4066818 3.3211474 2.2834697 6.04964 2.5131078 -3.1902664 -2.9599297 -0.05435109 7.893801 5.8312078 0.8236995 -4.966037 -2.7855446 -0.24713857 -4.685724 1.001469 1.532565 -0.67475533 2.1080794 -0.22777551 3.5500574 2.1965265 1.9914128 5.719114 0.4970764 -0.710629 -0.5121237 1.5864815 2.2914014 1.0814449 -2.5192723 -1.3862422 -2.7650867 0.59956086 4.043924 3.4746656 3.8932905 0.62664247 -1.5905037 0.5825114 2.7523365 2.464516 2.7198944 -1.5398737 -1.0297625 0.86370826 -2.574037 1.8863797 -1.1325499 1.9188695 6.2024345 -1.4651568 -2.0923376 -0.7587166 -0.09735198 3.452131 -4.485123 -2.783748 -1.763149 1.5681131 -2.912703 2.0477731 0.07576117 3.093868 -1.0801307 0.3556899 2.4745364 -3.8349252 3.844251 -0.92415726 -3.2369094 -2.2823818 1.0252796 -0.599258 1.2233734 -3.1817107 7.5424023 1.5600948 -2.558127 -0.31171125 0.64404905 1.9649125 3.4064374 1.2940735 0.9848195 2.3209295 0.7624049 -1.1525617 1.0459236 -3.9631295 -1.6501702 1.4740058 2.1600893 -1.6318623 1.1874522 -1.1153291 2.0628598 -0.030355066 1.1860174 -0.3496975 3.8085835 -3.5979333 1.955942 1.2371889 -1.1758851 -2.7992325 7.118427 6.610409 -0.34621686 -6.1385484 1.2853003 1.9163567 1.6982517 -1.0654341 -1.6127198 0.38895512 6.567033 -2.3469718 -0.96539044 -0.30276847 3.9240222 1.2556283 3.8917863 -0.4163345 5.436528 -5.6341248 0.4073437 -4.3861523 -4.285964 1.7962409 3.1575534 3.461432	D-arabinitol 1-phosphate(2-) is dianion of D-arabinitol 1-phosphate. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of a D-arabinitol 1-phosphate.
44123434	2.6333618 5.9407454 1.9276795 -2.6267393 -2.6346445 -7.669035 -1.7444171 2.6991684 -0.2785913 2.7721562 6.148458 -4.681773 -0.26632726 0.14640245 -0.7790613 -2.06238 -0.2809291 -0.3579369 -7.7742863 3.1527812 -5.3738317 -6.5042343 -3.928348 -3.5921867 -5.046283 1.3563838 1.6569164 4.630017 -3.340359 -4.221558 -1.9126656 -2.6770525 -0.36821768 2.6291375 3.9175828 4.7841663 -0.1862829 3.9561718 -2.0700011 4.2227726 -3.6181922 1.0209908 -1.1838288 -2.4914293 -3.13632 2.5931263 2.2059357 -0.58006674 -3.1636515 0.8710479 6.7083173 -0.27634823 1.9493456 2.5581992 5.1433454 -0.8067192 0.66608477 -0.35450613 -2.562165 -1.9144921 0.3854259 -3.5115783 2.366707 4.169775 -1.0451157 1.8760645 3.3738294 0.5224081 1.2578425 0.77289367 1.670301 4.5434976 -4.70883 0.60856295 -1.7903218 -0.8344548 -5.376458 0.23788786 1.1856089 3.0425835 -3.01354 -4.235569 -1.397323 0.386344 0.44611382 -3.104597 3.8603616 3.5809216 5.2051973 0.5885084 -1.2641013 -0.96860814 0.8802705 2.0362258 -1.8318847 4.023801 4.74273 -0.9899255 -0.33598375 0.15446407 4.517667 1.0727645 -3.7204025 -3.9407966 -2.7005172 -3.3622556 -3.2710292 -0.06642792 1.5128888 3.671852 -2.8209193 -3.9138072 -2.9661753 1.078671 4.002511 0.523876 -1.0616744 0.5142282 2.362719 2.177417 3.5946643 0.28544867 -6.6965213 -0.3968156 1.0693628 -4.4687743 6.1656294 6.8361034 0.120866224 2.7372754 4.345395 1.6085434 -5.3736343 3.8497367 5.2506843 -0.3951856 2.343767 0.2078714 8.275646 1.1000682 -0.9637432 -0.63638717 -2.0471504 4.0860167 6.251481 -8.760723 -0.0054232767 4.5820565 -0.7926444 0.84284484 1.4266834 1.4900513 -5.7221465 -1.5708816 2.5704415 2.0909066 4.9003716 4.570446 4.1869583 -0.7695911 -4.9952426 2.4430566 -2.613608 -3.702675 0.868228 -2.798302 5.8957314 1.3177575 -5.240377 1.0853018 1.0009199 5.4675865 2.5733109 -0.7927968 -2.534029 -1.4534829 8.12774 6.2138968 0.5953717 -5.5168953 -0.26310882 0.4962463 -5.0830507 0.23640695 0.9264032 0.028951101 -0.7633691 0.51984227 2.239414 1.6215291 2.476119 6.573 2.3987868 -1.7224901 -1.1990684 0.8684542 3.797301 0.80211794 -3.000255 -1.4443767 -4.60851 -0.49146935 3.5086703 3.886129 2.889374 0.70605433 0.6577883 2.6381063 4.4484315 3.9366572 1.9166266 -1.8449095 -0.66666263 0.18142499 -0.1628553 1.262294 -2.5865662 0.84045243 5.495742 0.42916232 -2.1038673 1.255246 -1.9140702 2.5956857 -5.380311 -1.3303024 -0.6964886 1.747155 -3.3094752 1.9819598 0.90107477 4.12372 -2.5652812 -0.67649984 2.3640063 -1.7628032 2.5992265 -3.0355873 -1.9025309 -2.1432126 1.0990001 1.3116614 1.0468113 -1.8517636 4.9457006 -0.94637537 -1.7043042 1.1138489 -0.055674374 0.66015804 3.1651614 0.7057176 -0.24841341 1.0465657 -0.80100185 -0.19429061 0.65009683 -2.4781623 0.6614759 1.3046135 1.8071389 -3.1834805 0.38561553 -1.8499627 1.616137 0.5902212 1.0891393 -0.2178981 2.8743227 -4.627498 0.83535904 0.938556 1.3693947 -0.6507027 6.6408587 4.068862 -0.104312256 -5.329325 -0.29551315 1.3393914 0.23381746 -1.1182277 -2.6770968 0.27173197 4.198641 -2.5326495 0.08841495 0.23834273 2.395717 0.7947968 5.879739 0.18409261 3.453778 -4.6436343 -0.34514022 -4.220584 -2.9046867 2.586972 4.2450266 3.2346032	1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate(2-) is dianion of 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate arising from deprotonation of both of the phosphate OH groups. It is a conjugate base of a 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate.
1	-0.30657429 0.67930317 0.43395668 -2.8577995 1.065443 -5.228303 -1.1012464 0.054123938 -1.4958569 1.382468 3.8516324 -3.3901885 0.423901 2.89178 0.06829366 -2.1981313 -1.734745 -0.7474832 -7.279691 1.4208249 -1.6544678 -5.066477 -0.6627084 -2.2785096 -2.3317628 1.4025818 0.12612179 5.943835 -0.5260919 -5.4906263 -0.6526566 -4.4160204 -1.6763735 1.4804527 2.945428 3.2594008 -1.4487059 6.3840723 1.797001 4.0388894 -2.3818822 -0.16296926 -1.5973821 -1.4690375 -5.238736 0.7760859 1.8066313 -0.6910408 0.42507628 1.2418418 4.4216394 -0.8080371 3.6594403 -0.01923123 4.504521 -1.9707545 1.851091 -0.27896798 -1.6291795 -2.392206 0.82697535 -3.1924021 2.4418788 3.0647252 -1.9304993 2.6168046 2.4714856 -0.45161352 2.2151353 -2.501256 0.4254892 3.1520507 -4.252081 1.6150275 -1.0148953 0.72968364 -5.2057223 0.7338228 0.90958846 3.8804858 -2.4597456 -1.0821526 -1.892754 2.58701 1.8200674 -1.9427733 1.6079061 1.8511069 3.2268744 0.38294482 -2.7688682 0.77980715 1.6170827 0.63450485 -2.3421595 1.9712883 3.03473 0.74314034 0.5425058 -0.0018313527 2.2619863 -0.7870281 -0.69254345 -1.5143747 -5.445557 -0.16516434 -1.7175071 -3.8710766 1.7882934 4.731834 -3.7531083 -1.3800511 -5.546428 -0.6450743 3.2773564 3.6076562 0.9124605 2.7318623 1.3437897 1.8006511 3.9028604 -1.3595519 -0.7669151 -0.40748835 0.012316383 -9.16216 6.34717 7.824304 -0.44001442 3.4851239 3.6272802 -1.7569416 -4.084307 1.8613653 2.3435452 1.6812912 0.6689932 0.22906043 8.258964 1.5328612 -3.0238621 0.30462193 -0.50798965 2.0876942 6.1437197 -6.2226496 1.0109892 3.455925 -2.4799287 -0.11897223 0.88540334 -0.15175126 -7.8759108 0.88746244 -0.54083645 1.9292996 1.6471554 3.1384857 6.5653033 -1.2561362 -4.349133 4.099406 -1.1925374 -4.8755956 1.8882647 -3.3052626 2.4104857 5.162259 -2.0063107 3.464168 3.5586715 5.9654856 1.2257936 4.444023 0.24134268 -0.11235282 8.162781 3.4242234 -3.387326 -5.3340263 2.6926844 0.60554427 -3.7036433 -3.134948 2.0892818 0.57800895 -6.5654173 3.2235675 0.5447175 2.890104 6.5653763 7.234428 1.0721586 -1.8638719 -0.2907204 -0.4446879 1.9620563 3.1488788 1.2879217 0.09186629 -3.2548792 -0.70789385 0.8679943 1.1490097 1.910881 0.39192963 2.1174285 0.020527676 3.1759436 2.2708986 -1.6031424 -0.64078784 -0.7542502 -1.358054 -0.67467004 1.733946 -1.8646945 0.45285356 3.8453035 0.4158839 -0.3102353 3.5893533 -2.6645927 1.3495429 -4.9194674 -1.1614888 -1.7835691 1.6611326 -0.96230876 1.3989315 4.292849 3.382589 -2.6260026 -3.7198346 3.9986827 1.2917415 3.9681292 -1.0768337 -3.5234709 -0.5329841 0.16130322 2.3758314 0.84774774 -1.343087 1.6216896 -1.0474669 -0.81603867 1.9717927 -1.5960627 -0.042928383 1.7672733 3.8256004 -0.5215145 0.7427619 -0.3464126 0.25330102 2.7574983 -0.5103106 -0.24623796 -1.6769104 2.7815628 -3.274708 0.42691875 -2.464445 2.7962182 2.5511289 0.3948237 -1.2928979 3.2952356 -1.2436885 -2.616938 -0.30276844 3.9683714 5.2406206 3.0752344 1.140527 0.10474521 -1.2916888 -0.64198273 -3.3251429 -2.555165 -0.10860935 -1.0256717 0.6702293 2.043098 0.9433285 3.1583219 -1.8685644 0.8672707 -1.3187997 6.779735 2.5548005 3.1993122 -3.6960096 1.0271521 -7.0441766 -2.515486 3.275121 3.0076563 2.7691863	O-acetylcarnitine is an O-acylcarnitine having acetyl as the acyl substituent. It has a role as a human metabolite. It derives from an acetic acid. It is a conjugate base of an O-acetylcarnitinium.
813	0.00404003 -0.14688444 0.14453596 0.016361214 -0.10702779 -0.10279965 0.018904561 0.09821274 0.006428025 0.16412376 0.2996243 -0.15215293 -0.038915202 -0.14640337 0.17407995 -0.15327686 0.045772146 -0.058321364 -0.00070977316 0.019275775 -0.11682202 -0.07703455 -0.06273442 -0.007291462 0.10257094 0.05755443 -0.11584361 -0.043593153 0.07989195 -0.15437113 0.03441985 -0.27855763 0.083467335 -0.012403408 -0.03688417 0.09038127 0.02548712 0.0319601 0.01674043 0.28314865 -0.24395378 -0.22410142 -0.10328032 -0.044410273 0.307669 0.3245981 0.28850886 -0.21135971 -0.23886059 -0.109278835 0.2678138 -0.090702906 0.20913155 0.27440208 0.10969522 0.22554836 0.041813094 0.064202674 -0.08884839 0.04081709 0.3085255 -0.1919725 -0.112751976 -0.18072046 0.032846406 -0.07681851 0.14191858 0.16864985 -0.21235481 -0.041658577 0.21569893 -0.37405196 -0.27783406 -0.1315891 -0.15661432 -0.24519058 0.058928475 -0.06045394 0.3619185 0.1476678 0.048812017 -0.09184273 -0.2500258 0.052251123 -0.00020352897 -0.18190755 -0.26633555 0.31146532 0.019950226 0.20746619 -0.124249086 -0.029490719 -0.01618736 -0.046355724 -0.16117866 0.20465608 0.029245887 -0.05116135 -0.07296311 -0.0012293643 0.21526709 -0.26603454 -0.1690744 0.0327902 -0.07537374 -0.08242156 0.038122892 0.2293034 0.106039725 0.0064912573 -0.052082386 0.15252924 0.033502903 0.008894121 0.17136896 0.103201725 -0.08191335 -0.23387025 -0.07569939 0.074371964 0.35880715 -0.16431707 0.0044317823 -0.09620143 0.012673914 -0.057756297 0.119973585 -0.07365275 -0.07442461 0.021016348 -0.11607065 -0.023462314 -0.119675286 0.03193806 0.115169786 0.20148198 0.20024472 -0.117363684 0.22033198 0.048044857 -0.026683854 -0.12078098 0.0077835796 -0.054485064 0.15814257 -0.07813594 -0.10096791 0.276732 0.23643117 -0.096284926 0.073826954 -0.11605151 -0.2705271 -0.06693495 -0.040757846 0.08378845 0.2312608 -0.17052263 -0.032416046 0.11447914 -0.047112383 -0.06453162 -0.117291816 0.009636726 0.27836657 -0.1471167 0.34316182 0.2640403 -0.12151911 0.052271023 0.12276542 -0.05046659 0.13119183 0.038216025 0.19578767 0.10989472 0.09236381 0.08923992 -0.044520438 0.08003663 0.061713222 -0.1334304 -0.15829656 -0.21991836 -0.11656167 -0.14409533 -0.30951867 0.2740769 0.113693275 -0.06025595 0.2127857 0.04305806 0.010268941 0.38190365 -0.1467926 0.13961962 0.23263356 -0.24665532 0.05274624 0.039771117 -0.11662979 -0.24086079 0.13234015 0.4167193 -0.2856173 -0.24514487 0.1265612 -0.024866784 0.03079119 0.021296984 -0.21873489 0.20859088 0.2102791 0.03867724 0.2044688 -0.25355917 -0.12897377 -0.06408928 -0.06479282 0.03757798 0.29558927 -0.17994143 -0.22093654 0.10725625 -0.09439229 -0.119526885 0.15382709 -0.106013 0.30445457 -0.21789378 0.22200622 0.21420884 0.023172872 0.26546717 -0.041349847 -0.08949884 -0.03102773 0.051867254 -0.12470008 0.070247196 0.2706058 -0.17973685 -0.35948512 0.12534676 0.13469379 -0.050132196 0.32719728 0.19606672 -0.24278621 0.02235149 0.13513541 0.2694335 0.2500745 0.13409908 -0.10640688 -0.13528872 -0.0041937893 -0.09126507 0.11683332 -0.15740956 0.29758537 -0.0457645 0.11038731 -0.0072576012 -0.17559926 -0.078514904 0.0736581 0.08507876 0.2814558 0.16596009 0.3874247 -0.025232432 0.29388556 0.51090854 0.20739555 -0.046668146 0.22516409 0.1692102 -0.25285968 0.039949976 -0.024172721 -0.10536188 -0.2610522 -0.049869243 0.3546492 -0.17470048 -0.047808252 0.064579576 0.019936958 0.16008142 0.4434798 -0.1357071 0.12511295 -0.29648072 0.18391438 -0.11929101 -0.15847474 0.089503236 0.5327062 -0.16453145	Potassium(1+) is a monoatomic monocation obtained from potassium. It has a role as a human metabolite and a cofactor. It is an alkali metal cation, an elemental potassium, a monovalent inorganic cation and a monoatomic monocation.
442757	-0.6471997 4.607777 -4.509262 -2.0960753 -1.9996179 -5.791314 -3.3563461 2.2244103 0.90263665 1.6486444 2.8230991 -5.956113 -1.0138694 7.7032914 1.6715064 -2.0793223 4.901663 1.5415124 -10.456492 2.9869783 -2.7677672 -6.5998406 -2.1897206 -3.8995373 -0.7606915 -0.6104398 -0.7476599 7.9461093 -2.1076703 -4.790883 -0.64444005 -0.76855844 2.433713 4.267201 3.6171107 4.033347 -1.0499665 2.4224148 -0.69913435 0.09395322 -2.3913896 2.104477 1.6468 -5.3405848 -1.5626119 -3.0321116 4.7812533 -2.4816325 0.49102893 5.273741 5.411795 -0.12591891 3.046154 4.1651344 -0.60306484 2.3298037 -3.3765903 -3.0825458 -1.7178949 -0.50463486 -0.79606724 -1.5528785 -2.6432571 2.9000118 -2.557293 0.31983954 2.999074 5.8657293 -1.1512494 3.2660334 2.356692 1.3124249 -2.9125865 -0.2523154 0.3655691 -5.365056 -6.053231 9.039496 6.5268598 8.28263 -2.1290538 -4.5794773 0.5579287 3.0083525 0.603035 -2.2103071 0.6218926 -2.8827646 8.337838 -5.4815125 -1.3661969 -2.5968907 -0.6456257 1.0908478 -1.5559931 2.9255042 0.8219701 0.25394982 -2.3094006 -0.30924913 -0.12453325 -6.7002244 -8.600816 -2.0911827 6.3610315 1.3210576 -1.7042618 -3.1408317 -0.5850507 1.441281 -4.0185213 -2.4825513 -2.9839792 -2.059648 6.6919518 -2.8304424 1.6299496 -1.0601523 3.1296992 6.026897 3.104055 0.40169203 -6.619463 -2.5942557 6.379429 -7.1744494 7.954483 3.872001 -3.0952363 3.2131107 4.454086 0.041902266 -7.4418387 1.8602526 10.782256 3.815772 1.1848006 0.15937072 5.441494 8.545816 -3.111972 -2.0126977 -3.196737 4.5661097 7.267311 -4.5525956 -4.58371 4.081382 -5.890489 0.42108256 6.6237164 -3.00649 -13.019524 2.6929975 -1.5675452 -0.19308296 7.6178093 2.342127 0.5826639 -6.4020224 -4.2545247 2.472266 -4.194225 -2.818832 3.3834388 -3.8149436 11.768916 4.5674086 -3.6999276 -3.7585413 -0.3549296 2.269358 4.882144 -1.4577763 -1.2209448 -2.0164769 4.148366 2.5165591 -2.3760152 3.1998546 2.1868198 -1.5069305 -8.183074 -3.038518 2.1121783 -1.8638437 -5.4376307 3.9386241 0.40569735 0.14775604 3.6244805 2.7578156 2.4099712 -0.64863133 -4.8670974 -0.42470175 4.925334 -1.2615652 0.15817252 0.25163049 -1.2276253 -7.665603 1.9738305 6.478818 1.0321727 1.9103867 0.16744068 -3.2951193 3.6921456 1.1269596 1.4143317 5.5145774 1.1989129 -0.99564886 3.2321162 0.517885 -0.5598696 0.40818152 0.016995296 -1.8429322 1.314215 -5.680908 -2.8678527 1.6537166 -6.2078876 -2.6617815 2.886577 -2.0980299 0.39622247 -3.9204364 3.2901175 4.776654 3.1595507 -2.0023851 -2.188136 -0.047302127 1.2096915 -0.18532749 -0.63612044 -4.278919 -2.077385 -6.062752 -6.6062713 1.0656471 1.3860763 -3.939524 3.6744306 -0.55726516 -1.8042003 -2.1685061 5.613789 4.4694223 -0.37778842 0.75497866 -0.97432935 0.7129402 4.8251133 -5.2248816 0.39972958 -3.6895435 -1.3562654 -5.697122 -5.167136 2.0135663 -4.737687 0.016295165 2.2974608 0.10606429 2.3814802 2.0049012 1.4368231 -1.3840456 1.4305911 7.3711486 7.0471396 0.122134924 1.7786049 1.4722018 -0.36968458 -2.1218078 -10.089795 -5.522866 -1.9877846 4.7990584 4.7950187 -5.900465 -1.0884199 -0.75981385 9.061526 1.450362 0.5691889 -0.88689065 8.340103 -1.7389427 0.7364368 -7.2731113 4.1446996 -1.7779065 1.3462236 6.8310895	Nanaomycin A is a pyranonaphthoquinone antibiotic from strain OS-3966 of Streptomyces rosa var. notoensis. It has a role as a bacterial metabolite. It is a benzoisochromanequinone, an organooxygen heterocyclic antibiotic, a member of p-quinones and a monocarboxylic acid.
134111	-2.5496223 8.298437 -1.3337902 -4.5656137 2.1807656 -5.322228 -7.836402 6.013616 -2.4717069 1.7540472 4.6785197 -7.6536093 0.6399372 11.373967 2.5103636 -3.6784675 2.5915346 2.8055422 -12.588924 5.0503144 -7.174118 -2.1818695 -2.8841288 -10.166557 -1.4555773 -0.8971399 -1.0106895 10.848103 -4.75326 -6.0661926 -1.5409589 -2.2093883 3.563571 3.197255 1.9850671 5.5770106 3.559336 5.58305 -3.1836483 -0.989615 -2.651 1.1302402 3.4657607 -5.9351234 -6.5943785 -3.1689224 7.3332295 -1.7632493 0.5095059 3.265959 8.432683 -0.53587663 3.6238275 3.7953749 -3.265425 -5.8501945 -2.2329745 -8.517873 -6.3234754 -1.2170628 -4.2789483 -0.2696582 0.16472547 4.109482 -0.049725313 2.9796007 -2.279439 -0.89578426 0.7141239 3.6896808 0.39012077 2.7828217 -2.8227296 1.9174132 -4.178445 -1.1620451 -4.181706 10.172274 6.345377 7.439512 0.87425494 -5.526382 4.242632 -0.124538444 -3.8804963 -0.81120336 5.0469456 0.79416835 12.35318 -4.8791513 -2.717281 -5.019822 2.063458 0.034773886 -0.086992726 0.8493528 -0.2263461 -1.3831799 -5.6586475 1.6201626 -3.067012 -1.2101319 -8.352343 -4.0209327 4.0618405 1.4636785 5.0708027 -4.6519036 0.977035 5.6626687 -3.9038608 -5.6872854 -7.5831633 -2.6607442 7.2406783 -4.1882625 4.565021 0.7552628 1.5640074 8.427285 4.6888385 -0.9158208 -11.196027 -2.1582613 9.123196 -10.553478 8.991625 7.627967 2.6571145 3.4057221 10.70343 -1.8010576 -9.713519 6.115142 10.877968 4.635126 -0.43122837 -3.6905951 5.945979 7.823681 -3.1432085 0.3432923 0.63322 5.6777434 14.69108 -9.098374 -1.8278034 6.4512954 -9.04713 2.8716412 12.872212 -3.6948903 -15.338291 0.4136564 -3.7525082 1.577689 7.8746505 3.4124703 5.6403384 -8.755297 -5.1519647 -1.2812934 -10.136805 -4.9519825 7.899194 -5.9066663 14.463178 4.792826 -4.4774685 -1.5611289 1.6387933 -1.4430354 9.115204 -3.6244028 4.2942033 -6.1172657 7.869394 0.24508885 -7.1069083 -0.43740687 7.141447 -0.89427316 -5.3327107 -2.0480437 6.612133 -0.71392745 -5.200191 5.4782515 -1.5376978 -0.50862116 9.116483 0.21365319 -1.4646664 -2.3601267 -6.211919 -0.6101697 1.0691016 0.3831544 -1.927025 -0.1267902 -1.9000783 -11.31822 2.1978874 4.7360706 2.2076325 1.7492057 0.9194002 -4.419463 6.0098596 3.9400454 -0.6786305 7.17962 3.4482188 1.7921753 4.683839 1.1118203 -4.894183 5.7909493 0.20209831 -4.4624314 2.182315 -10.737345 -9.342562 -1.790149 -12.5608225 -0.8691367 6.8967104 -4.2156634 -0.13253394 -6.0134983 0.7225809 9.275119 1.2936344 -2.0216913 -4.598245 -0.55964047 1.7975986 0.9622961 1.4862746 0.8046795 2.2700994 -8.165437 -4.915237 -2.0060108 2.2482996 -2.9239614 5.9881787 -0.15344906 -5.0525913 4.171772 4.5872498 6.4620714 5.883974 -1.7719213 -5.5265245 -0.8907881 4.747857 -9.6128025 -1.0163823 -7.489652 -0.3089996 -5.0317135 -7.4463696 3.1960196 -4.775788 -1.9744065 -2.0153267 0.49076393 0.11539977 3.2240195 2.7164752 -1.5149643 1.5949335 7.2201366 14.521822 -0.03389351 3.0239232 1.3422143 0.7067489 -1.027583 -7.573408 -9.744656 -7.986216 5.236641 7.7656217 -3.184176 4.417155 -1.350806 7.2850256 0.9799841 0.7647594 2.0718355 10.741923 -3.9511647 4.785281 -5.2493486 1.4761361 0.91077566 0.6125852 6.0985646	5-benzyloxybenzylacyclouridine is a benzyl ether that consists of acyclouridine bearing a 3-(benzyloxy)benzyl substituent at position 5. It is a primary alcohol, a benzyl ether and a hydroxyether. It derives from a uracil.
17533	-3.1516669 5.1238084 -1.6593821 -3.4148107 2.0602927 -5.8984947 -8.394518 0.97658736 -5.3395305 0.45264912 5.6662087 -5.3052297 0.26583058 4.364666 1.4549143 0.95881593 -0.20712951 0.82367766 -9.395812 3.9080837 -5.589601 -1.788321 1.1501579 -5.9699664 1.2834536 -0.34011433 -2.2133162 6.147416 -0.682932 -4.165781 -1.6349984 -3.5703487 3.7032065 2.7427077 -0.24066627 5.2667313 2.1213067 1.8333884 -0.38337186 0.0072326064 -3.6700845 -0.08778635 3.1202347 -3.948035 -2.4766297 -3.0716724 6.862949 -4.1887918 -2.0925434 3.4230454 4.9320345 2.0779579 3.8691947 0.6081996 -1.4495625 0.13521805 -3.2032657 -3.2955565 -4.4218597 0.4241365 -2.5236242 1.0358186 0.71765566 2.7644577 -0.7126988 2.4653213 0.19396555 0.32546008 -1.9840617 2.3151987 0.44915006 5.0952196 1.2471656 0.5467513 -2.4037976 -0.58613664 -1.1644049 5.229983 5.7828765 6.105615 2.028497 -3.2795749 1.0694472 -1.6826155 -1.5582882 -1.7369648 2.155525 0.7763218 8.209596 -0.20095532 -0.6629232 -7.585868 -0.44089976 2.3902955 1.227913 2.8826082 -2.6646724 1.02804 -7.7221475 0.14379203 -0.14988641 -1.6947148 -5.689247 -3.6131716 2.9262962 1.2468348 -1.2823688 -1.1330576 0.9487798 2.014474 -2.52483 -6.538162 -3.796664 -3.6133149 5.014797 -3.2393012 3.9462795 2.3587272 -1.381556 3.3134036 0.27139944 -2.7916517 -5.296034 -1.7955765 4.9666495 -3.5950406 2.5131636 5.399254 0.4762634 -0.19079503 4.2057467 -0.18342502 -7.171272 3.2994688 4.7160993 2.9456043 -3.0126178 -3.909003 1.9560378 0.85568 -1.6345154 0.28825983 1.8557339 1.5314982 8.901789 -7.368536 -1.733291 3.2524018 -5.691066 1.1059862 7.0518003 -4.610528 -7.883792 1.2829999 0.601354 -0.08204792 4.4375424 -0.23517558 -1.2680563 -5.0979958 0.79348326 -1.873761 -3.9132173 -2.5539494 3.3111887 -2.7416992 11.080071 3.0927596 -2.5002801 -1.6459929 -1.3768709 -1.3506161 5.782213 -1.7712142 3.1917915 -4.0934663 4.7025194 -2.8260317 -6.214758 -1.1471626 6.0113783 0.14309755 -4.32797 -1.4573618 4.404288 1.8305321 -6.199906 2.440305 -1.5284748 -0.4727478 8.352944 -0.334678 -1.4522972 -2.4133892 -4.7596025 -1.6076528 3.7679095 -0.8800008 -1.3448377 -1.6672102 2.125995 -8.83618 3.1692603 2.2658873 3.63964 0.4389175 -1.1719327 -2.0450766 5.226989 1.4936192 -2.4408593 6.3210144 1.9740812 1.5006909 3.7422493 1.5207859 -3.854809 2.4557593 -0.830166 -2.9838743 3.791712 -8.078202 -5.3868814 -2.038458 -6.308047 1.1239526 4.772268 -4.3021765 1.1333859 -1.4897346 3.7503471 8.211597 2.593936 -1.5904212 -1.868361 0.19373423 -0.7301817 1.5287476 -1.3040667 0.9219531 0.04597494 -5.1595316 -1.071289 1.9179708 -1.344636 -1.957573 3.2580295 0.8006329 -5.4547424 1.9805772 1.3744476 5.578361 3.2943606 -1.7516863 -4.348154 -2.0590665 3.6047468 -1.6973027 0.3969742 -4.5429535 -1.5908638 -0.705389 -2.7577386 3.6432984 -5.176798 -1.9037807 -1.655037 0.8196458 1.5669374 2.789492 1.9419222 -2.7925358 -1.1351715 5.5921326 10.665095 -3.8381488 2.4388 5.077292 -1.089046 0.110566184 -7.518374 -7.2498875 -3.7140722 6.1775618 2.0023699 -0.32427317 3.4791389 -1.0076989 3.829611 -1.185739 1.2991058 2.9143786 4.565374 -4.6572843 3.1492114 -2.4265256 0.9180849 2.6600714 1.0613624 2.657466	2,2-bis(4-chlorophenyl)ethanol is a organochlorine compound that is 4,4'-dichlorodiphenylmethane in which one of the methylene hydrogens is replaced by a hydroxymethyl group. It has a role as a xenobiotic metabolite. It is a primary alcohol and a member of monochlorobenzenes. It derives from a 4,4'-dichlorodiphenylmethane.
25202504	-1.3352258 1.6860337 -1.8619416 -2.226037 0.9787826 -3.4337606 -4.0983114 0.36958393 -0.37835798 -1.532411 4.036162 -3.528953 -0.6864892 2.9674456 2.1463344 0.9436877 1.6842421 -0.7262872 -6.8626366 2.1568782 -3.0356512 -4.011217 1.5745597 -2.6625876 0.5425222 0.42345566 -0.9039769 3.1639261 0.39675257 -1.6758491 -1.7004619 -2.2933278 4.2821045 3.2306123 -0.6437532 3.6366844 0.43518907 0.7078848 0.71731985 -0.9619099 -2.2534964 -2.020352 0.16248806 -4.6063704 0.8640339 -0.5105816 4.1050386 -3.7752662 0.04870753 2.6972325 2.3354595 0.3427322 3.849811 2.403316 0.80035406 3.2181215 -4.228402 -1.7816993 -2.9770913 -0.5463912 -0.5440612 0.17785172 0.023237891 0.8734269 -0.52429533 0.2871655 1.9367101 2.885309 -2.007863 2.428376 2.4297695 2.4239063 0.30943882 -1.4425985 -1.913161 -1.9807351 -0.7159183 3.6162527 5.922873 3.6047835 1.5993587 -2.5796492 -1.1083138 -1.2691462 0.2918856 -0.814144 -0.8113859 0.635403 4.855793 -0.26731724 -0.27256104 -2.8306568 -0.20163424 0.57573146 0.050128974 2.365317 -1.043954 1.7407093 -4.0276113 0.82855034 2.2729454 -3.0653872 -4.617145 -1.7887181 1.8510091 0.0856492 -0.47378647 -0.28212878 1.1172696 -0.5376449 -1.4569407 -2.5100431 -0.54043233 -1.3176467 2.740021 -1.9757118 1.0078896 -0.10931435 -0.2654574 2.6356943 2.7040603 -3.1011515 -2.773402 -1.5235525 2.7895908 -1.7925241 1.5894219 1.7913055 -0.66436315 -0.13997425 0.7440673 -1.201717 -4.913494 1.991132 5.0326376 3.6495287 0.11079177 -2.2668338 2.7174697 2.3242333 -0.15452954 -0.7824874 -1.4442546 0.37532166 3.6789439 -5.468021 -1.8368505 1.7342081 -3.3346865 -0.53938234 3.5721054 -1.1936582 -5.7530107 0.39400548 0.25552616 0.5903888 4.6476364 -0.7871208 -2.9084156 -3.023134 0.07970646 -0.6314921 -1.9146959 -1.1930867 2.7364779 -3.210859 6.2809806 2.0714617 -2.111807 -2.0577085 -1.5846618 0.5118993 4.5703197 -2.6073086 1.7727655 -2.2517602 1.7047753 -1.7858316 -1.3344 1.2570211 1.7042714 0.30100647 -3.8374252 -2.3770337 2.3577938 -0.15825242 -3.835945 2.5104687 -0.66995883 0.42902455 3.840496 0.7914561 -0.20955932 0.2739256 -4.222581 -1.6123266 2.3275902 -3.3103895 -1.6820478 -1.7656822 2.1441622 -4.856844 2.4431276 0.885187 -0.4842654 -0.43608588 -1.4253502 -0.9894811 2.1963098 -0.101886764 -3.0181122 4.4232106 1.5185176 0.097324304 2.829194 -0.9250922 -0.8656348 0.4578976 -1.7814127 -0.15217966 2.698275 -4.9573555 -2.8315187 -0.85368955 -1.4845793 -0.55293703 3.505238 -5.50681 1.4508939 -3.3212445 3.2005203 4.279114 2.381102 0.31094873 -1.5066825 0.085009366 -0.48377314 0.66717696 -0.10714092 1.630645 0.069722146 -3.9208937 -1.4647177 2.2471642 -0.49488422 -0.8437756 2.9884067 1.1542958 -2.1122932 -0.26202866 0.13620019 2.7291074 1.5456249 -0.8742579 -3.0000832 -2.2120457 2.2353897 -0.666402 1.3159095 -3.325548 0.6905761 -1.2407961 -1.259289 3.0885906 -4.1025033 -0.73513645 -1.1297656 0.6847788 0.50996816 2.157274 2.136701 -2.4022884 0.94739985 5.9481134 5.533077 -2.6640458 2.149603 3.2511163 -1.1240231 -0.32114103 -5.146333 -3.1825058 -2.5126572 2.8490288 1.9920719 -0.4857387 2.132992 -0.7882379 2.010688 -0.6048501 1.1048189 2.4188404 1.2553958 -3.0342214 3.2359462 -0.67073256 1.8485442 1.9568977 0.5105505 0.8339415	2,6-dichloro-4-hydroxyphenolate is a phenolate anion that is 2,6-dichlorohydroquinone in which the hydroxy group that is ortho to both of the chlorines has been deprotonated. The major species at pH 7.3 It is a conjugate base of a 2,6-dichlorohydroquinone.
91853246	-2.7676697 8.924293 4.727679 -0.06839886 0.6453662 -23.819376 2.5308506 -1.4898472 14.825555 4.5777783 -1.8035537 -6.3577285 -12.653319 10.897878 6.424601 -2.2629583 6.9520397 -9.80268 -29.570133 13.2309475 -6.8743896 -17.561594 -12.414343 -5.145935 -11.34792 3.3906262 1.5410644 6.778403 2.5505145 -6.3316274 2.7327185 -1.3801708 3.5005891 10.194464 21.385702 -0.98156345 -6.129726 11.336694 1.9226024 -0.31551486 -14.11853 3.6278975 -2.7851322 1.1824306 -3.0199034 0.20628211 -1.2615417 7.801495 -0.6056697 24.869051 7.634305 -3.5730538 11.66081 -0.28267974 17.729773 1.2511685 -5.379547 11.200255 -4.457633 -1.651506 4.500346 -8.810676 0.4209411 6.6667857 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621626 5.7291193 1.1642959 -8.070497 -18.998228 13.876264 -1.4168136 2.7526484 -9.8471775 -8.098569 -5.662954 3.1431715 5.575374 -1.7790229 11.053701 2.2501843 8.143002 -4.4674654 -1.2498723 -1.3259257 -1.0202206 2.2167058 -1.3435912 -6.009223 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690907 -15.67568 -0.009830318 12.539876 5.804917 -0.35735857 2.8706613 1.8010124 3.9824848 -8.510967 7.849776 6.359207 -3.129956 17.194715 -11.685909 -4.972696 5.4839735 12.363859 8.860177 11.313978 3.8626952 -13.79289 -4.4667645 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.93461114 4.1060457 -13.205128 17.996773 25.475788 5.8183584 6.91315 -4.150454 16.19768 16.069405 -10.216077 0.36928415 4.982234 3.7721028 25.00434 -6.244418 -9.959959 17.836979 -15.197036 2.8414674 11.312937 4.7747183 -10.966611 4.1883802 -0.89238644 7.1595297 21.604185 10.640278 21.880085 -5.749275 -20.186941 2.348158 -8.891603 -0.26268715 6.38454 -2.47151 33.420555 8.366241 -11.492623 -0.8515074 9.60824 13.641921 8.654389 -2.7280657 -3.7479196 1.8112838 12.680931 13.078491 -2.9099698 -0.79655445 -13.672089 2.506515 -11.8530035 -0.54112333 0.7833086 -5.5562134 4.542305 -9.978342 3.5980017 -1.7908063 7.2377577 6.4749513 2.5941606 8.333599 1.3906658 8.710759 1.6800828 1.0755742 2.2909007 2.3216932 2.475566 -0.87251 6.6466875 15.423354 6.6295047 -0.74061334 -3.9736793 0.9307989 -0.12691484 9.631725 2.8661907 -2.5883932 -9.815219 -4.7480407 -6.842365 9.293839 -1.4172683 1.2834575 5.0245347 -8.380707 -3.0995786 -3.2961931 0.7515594 11.088756 -4.177048 -12.4193945 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.9515665 4.4055433 3.213666 -4.0082607 0.6980284 13.389868 -0.7427129 -15.791159 -7.2667303 -5.493869 -2.839962 -2.1106532 -1.2566276 10.519647 3.6748147 1.8503069 -8.261327 -2.4552398 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128888 10.597988 -0.22893682 -17.344364 -8.135872 5.610282 -10.033369 -6.27443 3.0227146 -0.46489856 2.0203257 -4.4777117 8.769502 5.0593524 10.813045 -1.0066649 1.2385703 0.2820777 0.30472776 0.3435049 17.867342 16.917974 -1.1651942 -7.872504 7.916541 7.2979765 1.2602175 -4.6192713 2.0765831 0.21800825 11.184883 -10.191344 -7.7313104 -6.05657 14.5208025 4.8039727 3.2838 -6.484616 20.266367 -1.693293 4.509104 -16.371937 -2.149266 -5.132756 8.917708 4.057968	Alpha-L-Fucp-(1->4)-[alpha-D-Glcp-(1->3)]-D-Galp is a trisaccharide that is alpha-D-glucopyranosyl-(1->3)-D-galactopyranose in which the hydroxy group at position 4 of the D-galactopyranose moiety has been glycosylated by an alpha-L-fucopyranosyl group. It derives from an alpha-D-Glcp-(1->3)-D-Galp.
91972231	10.787899 10.886486 5.2330894 -22.843689 9.884181 -12.757069 -9.521232 21.644615 -19.844181 12.496375 15.829277 -35.251186 0.1241471 -10.666835 -9.441938 -11.067978 -9.674557 20.314413 -28.598053 -5.049373 -21.500238 -14.390281 -3.760828 -47.922684 -8.898769 37.216038 1.5928922 31.410488 -18.649384 -17.604338 5.9276347 -17.844053 -3.6379488 18.55854 23.36882 15.401651 -24.978601 50.77154 -12.5718 25.26586 -11.363665 -35.97769 0.6964835 -3.9507663 -33.499043 -2.042089 -11.435276 10.8303175 -1.6342285 23.204515 22.196795 10.716475 20.030092 18.249617 17.835968 -25.97448 6.5236588 -3.0105927 2.0529816 -8.839123 -7.3085713 -38.518944 2.016797 45.51959 26.096457 -3.3140123 -4.566505 -3.196928 10.361596 -11.870217 -3.5141997 -8.357027 -14.261183 20.666077 -3.9749231 -1.0696208 -0.89486337 20.142818 4.1197124 3.0460765 -25.214258 -7.62514 2.608733 24.692362 7.4933047 -2.4657247 15.7889595 9.17044 42.54032 -22.749273 12.540579 26.383804 21.094885 -8.91534 0.7021661 -2.6084201 0.9778215 -1.0080541 18.022413 27.615149 19.294214 17.91445 -19.993095 -1.1196848 -27.101799 21.023266 5.35783 6.4944415 13.329142 36.73072 -15.810135 21.305124 -25.87832 -4.391809 10.095126 -6.327237 -0.97469777 12.433161 23.752874 35.187466 40.862324 16.919952 -29.896511 -1.8472661 12.237645 -51.45902 24.710068 37.19902 4.750782 20.291784 42.2037 -27.081259 -14.227164 14.386942 23.891975 -9.144752 23.5761 12.864435 45.185078 -5.859995 -25.906755 4.094793 3.6825316 18.933548 36.654045 -46.94648 -17.739458 38.666607 -26.346394 5.7674856 10.300218 0.44901997 -22.842226 6.559546 -19.830738 12.875383 23.718182 35.14437 50.060352 0.37775803 -35.027866 8.048535 -22.596287 -28.48434 24.770576 5.2163 18.930943 34.102135 -14.99864 26.689075 11.451586 29.863857 -7.118205 2.06404 -10.184068 -4.2525396 43.161114 20.13541 -45.267788 -48.031998 4.4515185 7.2016106 -15.82804 4.2131877 27.22769 14.31777 -4.418639 0.22016238 22.826189 34.729164 7.144469 44.978497 -13.3410015 -1.7588015 -4.653478 7.9672627 -1.8805206 26.483046 20.240189 6.3048177 -24.789568 -3.865728 13.351394 12.250023 8.551339 -31.74574 2.6415935 2.051142 -2.1305094 1.4082499 -12.92726 -5.547539 19.73264 -34.37596 0.9819709 -4.632537 -27.242525 -7.561475 27.17418 -16.221664 -9.947039 15.393748 -18.687687 16.013178 -64.11486 4.3987556 -19.968817 -1.8904465 -25.0923 29.29524 -1.6843092 4.400552 -20.939602 -12.7522545 0.9313592 0.7872456 40.665592 3.311818 -12.508318 6.236369 -5.4530864 -15.670654 9.447271 -6.883164 12.049564 13.108537 10.297902 -9.058877 -12.8787775 24.547403 22.02016 -3.59543 -7.1278176 13.767316 4.1020756 -7.7585244 20.893223 -31.48006 -28.429573 -15.106892 3.7300525 -20.611275 -1.7116253 -14.778006 17.0861 -0.3001275 0.45260453 -28.791805 29.026587 -11.143976 -21.876997 -15.223712 1.544424 6.1954117 3.8099873 36.395092 -14.828694 -19.622276 23.481306 -18.546938 -18.840174 -9.991247 -12.362759 -11.015392 31.202599 9.54074 2.9034617 -2.3483279 25.036083 21.14473 26.081028 6.4448752 22.85091 0.10243458 10.814855 -27.971367 23.183165 -5.061913 16.23039 21.210085	(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate is a C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid.
11784999	-0.13285056 10.778981 0.5229362 2.3625793 2.4115288 -21.838596 -1.79845 -0.7874342 10.962898 5.2126937 -2.3872228 -7.2418118 -12.592543 8.094269 3.2069485 -0.60380596 5.967114 -8.453143 -28.856691 13.551345 -6.6269655 -16.282604 -12.502084 -4.651862 -11.000866 6.119496 -0.22100484 6.5695033 1.8624637 -5.2716694 2.912272 -0.6156165 4.541641 12.151091 21.326138 -3.3182948 -9.003359 10.806869 0.675997 -0.63970184 -14.005647 3.77199 -1.1321265 2.9358578 -5.0112185 -0.32297334 -2.8056393 7.4033284 -2.3281791 22.723244 5.8979273 -4.8656197 9.914909 0.0660614 14.906464 1.314724 -4.7826004 9.78923 -5.804013 -4.7899694 3.1829581 -7.5198956 2.3794036 9.085709 -7.656389 -1.2225561 3.9059389 7.48677 -3.4685316 -6.8827324 1.1061766 7.7362027 -12.135667 3.2457774 1.1145259 -7.573998 -16.720625 14.36217 0.8216206 4.8917384 -11.284118 -8.410876 -5.3708744 5.9878907 5.4678497 -3.9048772 9.63811 1.7094902 10.676864 -5.3240495 -0.9977773 -1.4264139 -3.5354607 3.1902192 -3.9357426 -5.433874 7.493148 1.323211 0.5963468 -3.3888927 12.899438 -0.6452812 -14.489574 0.9465928 13.436037 3.6444423 1.1534464 1.2464774 0.8683297 4.9175878 -8.064956 6.456955 5.0057173 -1.463367 19.455273 -12.374142 -2.2621822 5.4183664 11.915304 9.369397 9.295894 2.2833154 -17.02622 -2.530205 5.4386477 -20.764223 19.65907 7.734581 -15.366842 7.6951156 2.658414 2.8796363 -11.57544 17.921791 25.491903 3.6021993 6.9190083 -3.3290124 13.415881 13.792704 -6.709633 -0.5393892 4.6397824 3.7578638 23.178257 -4.027863 -11.040273 21.011526 -15.290118 3.784801 11.952181 5.832773 -6.764665 2.6288671 -2.3015714 8.702406 23.14902 10.557566 18.347271 -5.354129 -18.540165 -0.6261216 -10.103129 0.43730605 5.0630713 -4.0639563 31.840803 8.001498 -9.657483 -2.572377 7.5941873 10.49589 9.258919 -4.5488844 -1.4337468 1.579234 11.585746 11.526373 -3.0903122 -2.5039372 -13.225048 2.6865454 -10.316403 -3.4353764 3.989001 -3.3789406 6.4367723 -13.204823 6.314776 -1.6831338 7.127777 5.6478906 2.0334668 6.7685223 -1.5832058 10.141388 0.16738854 1.4606233 2.54957 2.0257027 0.9751516 -3.8082886 7.3835306 12.404635 8.441967 -0.65933084 -3.6697636 1.2821182 -0.53166014 8.943492 2.246284 -1.1001297 -8.9327 -3.8506103 -5.339697 10.437967 -0.29281253 0.10885177 3.1948555 -7.4006624 -2.3046415 -5.5367885 1.4179069 11.3438635 -5.647597 -13.610503 -14.162873 -1.7416586 4.852348 5.714145 0.0876874 3.2473896 3.6322153 4.651877 -2.8911564 4.2828765 14.311449 -0.26769024 -11.794689 -5.9703135 -5.059145 -3.8465216 -1.0098324 0.90363353 7.429103 1.2064922 0.49279344 -7.7975936 -1.3149406 -3.1523755 3.351168 2.476853 -7.7113476 8.96917 8.505352 11.491268 -0.38550067 -20.177801 -4.577929 4.8164268 -8.511662 -4.9252653 1.9422724 -2.3390648 4.595958 -6.1161575 10.090132 6.799953 10.349791 0.048312794 -0.6446693 2.0042095 0.54919016 -2.0999281 16.646328 13.673439 -0.40119094 -9.1706915 6.9124117 7.023469 3.6897717 -8.458671 3.5455265 -0.40880266 9.363671 -12.504145 -6.960025 -3.3715026 10.679994 2.4630427 3.880364 -9.687075 19.181347 -0.91968316 4.4041576 -16.841873 -0.38917983 -4.1150227 5.975821 3.6202652	3''-deamino-3''-hydroxykanamycin B is a kanamycin that is kanamycin B in which the 3''-amino group has been replaced by a hydroxy group. It derives from a kanamycin B. It is a conjugate base of a 3''-deamino-3''-hydroxykanamycin B(4+).
2895	-1.27069 6.458116 -4.3881655 -1.3013874 1.2598525 -4.7533846 -7.7423825 2.9851274 -7.4825344 6.478555 4.133426 -4.0888987 1.9005694 7.3492794 6.9080296 -3.117149 2.787266 1.8420205 -8.787956 3.2535887 -4.250865 -1.9128575 -0.098797664 -5.8702993 1.3976909 1.5370688 -2.139157 7.1909623 0.18650992 -8.505639 -0.97527075 0.21618901 -0.22199786 3.5206761 2.5387056 3.6438918 0.08738148 4.9032183 -0.7127946 -2.042742 -1.3176527 0.5353073 4.717458 -6.224408 -1.9421716 -1.7594458 6.086175 -4.5491185 -0.625566 1.9447073 6.497193 -2.5572941 6.107314 2.586955 -2.8471997 -1.3505986 -2.5796428 -5.8373427 -4.176661 -1.0622252 -0.65123236 0.38095605 -1.264119 3.6208417 -1.7109566 2.2458327 -1.7555158 -1.3676718 -2.8605292 1.2535245 -0.8129166 2.700902 -3.202728 1.2385721 -0.65738654 -2.1699412 -2.02121 6.294817 7.661583 6.078492 3.0739021 -1.1627189 1.5834156 1.2140063 -0.46072635 -1.1171293 3.6100397 -3.532615 6.9200997 -2.622654 0.6131974 -3.7814357 -0.09101738 -1.6075315 0.89196044 1.2123328 -3.0525992 -0.24955483 -3.513062 -0.9917563 -4.753401 -5.3058 -3.2461545 -1.4031196 3.5722265 3.1511114 0.60047364 -5.1958985 0.8844562 1.2653528 -4.193437 -3.7955143 -7.5201726 -4.5803223 4.587837 -2.0674167 2.5947633 3.0258708 -1.1429691 5.996331 3.5704515 -0.3524833 -2.8188303 1.0137055 9.20532 -9.994173 4.7918906 5.912591 0.21054293 3.02145 8.343997 -1.5523081 -8.565478 1.0727637 5.472597 4.056805 -2.1818562 -5.5434217 -0.56887794 3.8025427 -5.118252 1.5301715 -0.08291132 2.9440384 7.6912594 -5.2996597 -0.68181777 -0.6900622 -6.4066677 2.023047 8.849993 -9.4185095 -12.210818 4.1192937 -2.8780053 -3.7097938 1.8148595 -0.8614613 2.3197649 -7.717431 -0.7234243 0.12626557 -5.425276 -1.836305 5.559261 -0.7748695 8.450696 5.9802365 -3.0249813 -0.29987505 0.75694776 0.07244867 4.831081 1.5377116 4.804461 -5.519162 4.571998 -0.16877191 -8.728485 0.6779218 7.9928265 1.2073164 -6.999359 -3.175905 3.8872087 0.02889967 -9.778527 5.738637 -3.5273983 -0.008590169 5.82067 -0.62587523 -0.45554924 -1.0580777 -3.5655515 -3.501189 5.0857887 0.6981735 -0.1473419 2.6756587 3.3023736 -10.500061 1.0006977 -0.025937349 2.188233 0.88131005 0.90488154 -3.958178 3.706391 0.54684246 -2.583095 10.402038 4.7221613 -1.1528069 6.790276 0.110580534 -1.980131 3.5303826 -0.035790775 -4.447299 1.989739 -8.165772 -4.5530577 -2.4881332 -7.447347 -0.07741575 5.9729357 -1.9399722 3.279439 -2.9951394 4.8485756 9.079091 3.7854934 -3.2670617 -1.377876 0.7203256 -3.4085057 -1.2450757 0.5372511 -3.7733846 -1.8828104 -4.9660926 -3.6081784 0.52242607 -4.1280847 -2.2962346 3.4620905 -0.029843956 -5.842337 2.9485598 2.7743847 4.8349547 4.346267 0.018221676 -1.4270313 -1.6937772 5.7866473 -3.9568033 -0.4352736 -7.3067293 0.32348686 -2.0159075 -6.64106 2.2852232 -5.8225613 -0.3805329 0.019828767 -0.9991245 1.3637702 6.0918846 -0.06861171 -2.1040516 0.77142256 8.25279 9.318489 -3.941139 1.9910827 5.819567 1.8081748 -4.477295 -9.321121 -7.0244923 -4.319376 7.850537 3.2169502 -1.7117016 4.8220115 -1.0476553 5.6668 2.556397 -0.7307122 2.5590603 6.134635 -1.3785658 2.9625263 -4.3546405 5.6149273 3.1422582 1.673556 4.3434153	Cyclobenzaprine is 5-Methylidene-5H-dibenzo[a,d]cycloheptene in which one of the hydrogens of the methylidene group is substituted by a 2-(dimethylamino)ethyl group. A centrally acting skeletal muscle relaxant, it is used as its hydrochloride salt in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant, a tranquilizing drug and an antidepressant. It derives from a hydride of a dibenzo[a,d][7]annulene.
5281680	-2.5583005 1.9816092 -2.9011688 -2.795133 0.6417336 -8.421791 -3.640982 3.486825 1.819191 0.9808479 8.741138 -9.183911 0.22860813 12.518125 8.854989 1.0085735 7.946807 -0.019452862 -13.965675 4.952934 -3.927939 -8.571743 1.3425996 -5.442537 3.9071772 -1.7033018 0.23513728 9.656897 -3.3577394 -1.6753371 -1.0561535 -0.8568416 5.296212 4.053377 1.7318332 4.349226 0.20633802 2.046184 2.0733027 -2.0505455 -0.62454456 0.46824348 -1.9586383 -8.673803 3.262659 -1.0853724 9.120788 -4.358748 3.2598171 9.897683 5.9061103 1.0780324 3.0427983 5.162613 -2.5233512 3.7780697 -8.630068 -4.1007276 -3.0289683 -2.3892899 -3.3872042 -4.3047047 -1.4302311 0.8637888 -1.2015551 -1.2879893 1.9563218 3.838553 -2.4879086 6.872299 5.056579 -4.332923 -0.5486532 1.2597584 -3.4009664 -6.570363 -7.228322 11.95149 9.59428 7.9580274 0.63795036 -6.076204 -0.82651967 -0.3937764 1.0870807 -0.96457773 -1.1361172 -2.9142005 10.871056 -4.488948 -1.0232449 -7.835353 -1.1686279 -0.08454346 2.7742796 1.8432527 2.1043568 0.381127 -6.110514 0.61151934 0.9718195 -9.294634 -9.920647 -2.3753653 7.1997337 1.3591604 -1.2652453 -2.7631 2.7126932 -4.7248983 -6.5290027 -0.6652823 -1.933324 0.34693077 8.15143 -4.9462833 -0.02678192 -3.5860944 3.1193173 9.758777 5.141089 1.1758438 -7.138042 -3.9656627 8.617267 -5.6417866 5.0205183 5.1883683 -7.3330083 2.5484383 2.2862036 2.0584595 -8.79483 0.060752228 11.893108 6.665766 -2.580637 -5.4529305 5.062672 9.255879 -3.8257911 -3.6299586 -2.2744136 7.2683296 10.913228 -6.550915 -1.8120193 0.77240324 -7.4112854 -0.4087758 9.724176 -3.148305 -16.962704 3.6618247 -5.4571133 3.9974174 7.6307025 2.3318284 -1.6120217 -8.113971 -3.0056958 1.5237585 -1.1677035 -4.3297267 10.66365 -4.4948373 13.999614 4.977198 -1.7274083 -6.3804383 -0.64889044 3.375649 7.4110503 -3.5196207 0.5101688 0.41546687 4.6182384 0.34246483 -4.3906703 4.8313556 3.8913774 -4.2369328 -11.059967 -4.0479803 4.1752996 -3.6077027 -5.6183596 4.0114303 -0.4364234 2.0931447 5.8934493 -0.018012732 1.2777187 1.3383628 -8.852194 0.2680905 4.6648965 -2.846362 -2.5521047 -2.8949227 1.6254278 -10.071905 3.357382 4.011715 -1.4955859 -1.6998224 -0.9166998 -2.125211 5.383914 1.7836208 -2.830029 6.8457108 -0.7769062 -0.760058 3.6492243 0.40893847 -1.5463688 5.2465096 -1.6231726 -5.296203 1.3142865 -7.945865 -4.8324966 -0.8373081 -5.7549386 -2.2723415 8.274358 -3.1932647 2.5424654 -6.4138265 5.4126635 8.29441 2.3507464 -0.77041936 -6.1228933 -0.38080677 -2.8322008 0.6496086 -0.7742277 -4.6193004 0.8095023 -7.3484964 -6.198865 -0.08056375 4.133898 -1.4973121 3.139987 -0.87175804 -1.547872 2.713625 1.0574847 6.455675 3.1490188 1.6081144 -3.9235215 -1.5697312 2.688173 -8.40778 2.282578 -5.569458 0.1274673 -7.1783695 -5.2755857 4.7885904 -7.718231 0.6370192 0.8523457 1.559018 1.7061064 5.908049 6.4039693 -2.4571552 -1.0836487 12.784775 9.275488 -1.1199646 5.796526 5.646795 3.148055 -1.4786607 -10.391723 -6.9013395 -5.658734 5.8057737 7.1170516 -7.6212044 3.1044796 -0.12209481 8.602526 3.1309419 0.47359183 0.38173053 7.6762547 -1.0622653 2.1342127 -5.5415983 4.0986633 -3.1423905 3.893539 2.700229	Quercetagetin is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 6, 7, 3' and 4' respectively. It has a role as an antioxidant, an antiviral agent and a plant metabolite. It is a member of flavonols and a hexahydroxyflavone. It derives from a quercetin.
146170798	-11.634282 34.277897 17.197527 -7.618383 -5.8897862 -84.26921 7.7082887 -2.1869678 45.340267 19.114832 4.103839 -21.41654 -38.215107 22.572958 18.765547 -8.261588 24.188974 -34.52857 -98.31478 50.484695 -26.209484 -68.30612 -49.1517 -23.82949 -33.75624 11.287992 16.351347 29.759846 4.990124 -28.645332 12.856784 -16.296448 8.407986 40.021053 68.408066 4.6612144 -23.240728 45.189182 5.2015915 1.818103 -46.692535 20.597992 -1.6771622 1.5900711 -15.4958515 0.10059612 -5.101175 33.212215 -12.413684 85.371704 35.12175 -12.582412 41.854874 12.11559 58.928917 4.3185625 -11.760655 48.20632 -15.815175 -12.287699 23.570278 -33.932796 8.01138 33.35392 -28.791376 -2.8742735 25.8432 15.2343025 -1.5023636 -28.8745 2.581069 20.663765 -47.21899 14.798637 -1.0314404 -24.8957 -68.11154 46.334454 0.8763477 14.017615 -42.424007 -32.78753 -21.397451 14.786541 27.314516 -15.770427 36.78586 14.373091 38.965343 -10.1417055 -2.8913972 -2.8923943 -2.84482 18.477783 -8.082969 -9.749505 35.26235 9.68669 -6.993307 -16.940922 43.627083 -5.4624496 -59.407265 -8.613248 36.226196 13.459732 -12.657329 9.011991 5.050478 26.199984 -30.72785 20.952858 11.530749 -7.897455 63.59297 -40.026363 -20.923271 25.404165 44.147015 34.99757 34.200123 17.028336 -49.858627 -15.174718 32.785126 -77.42333 65.58802 41.307907 -50.207214 34.36398 0.6416958 23.719992 -61.31345 70.32527 91.09573 13.409679 16.880259 -13.066152 76.18755 55.809593 -34.692036 -3.166745 14.165568 23.225698 91.50272 -42.70213 -32.258114 68.96872 -48.85575 8.1739235 28.379763 22.00973 -45.843887 17.549307 7.386044 23.395348 79.68715 46.515 82.95709 -19.380033 -77.289536 -1.3127762 -39.42292 -3.1831112 20.789944 -12.8985195 116.980515 29.615349 -50.001472 2.3149817 31.390806 46.18957 38.361233 -12.569866 -17.045307 3.3231406 66.80375 61.87572 -17.289797 -12.043023 -42.85896 5.1496444 -44.94168 8.690367 7.740367 -9.865236 9.401405 -28.403446 20.648607 -1.0188463 32.110153 25.337044 13.600785 22.83573 6.0485764 32.337914 16.592264 6.3180614 11.952896 8.329014 2.5076365 -1.3324885 24.806723 56.179676 24.888214 -5.6044865 -3.305383 -0.9397074 0.632455 33.38234 14.579207 -10.724129 -30.751648 -14.197178 -15.753567 34.711433 -13.628966 -2.747942 25.398335 -21.627869 -6.722583 0.9467802 -6.5392675 44.899975 -27.362625 -37.298203 -39.6482 22.094963 11.970555 27.39966 2.401604 13.268137 8.017295 3.3441825 -3.2470822 2.3289478 42.01957 -0.93423676 -63.05391 -32.653347 -8.312755 -2.4662278 -2.3237214 -11.510789 36.925694 5.6594567 2.4916072 -26.998093 -15.302131 -5.948951 21.05886 14.684961 -25.85152 25.438997 24.234394 30.257109 4.0081773 -58.26305 -24.40373 15.789636 -28.256798 -30.78597 11.334059 -4.680003 8.943072 -17.02208 30.62779 23.587759 46.184494 -15.82269 7.300038 5.1135964 -0.7134722 6.1755075 66.2259 59.58364 -10.344705 -28.675062 26.82186 26.49719 -1.2145448 -6.042335 11.19343 3.2837846 43.41678 -37.107388 -26.43993 -11.566669 51.42398 11.427504 28.50317 -32.59783 78.49918 -12.031237 13.936593 -70.9837 -13.404385 -17.513742 38.838116 20.791239	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-beta-D-Galp is a ten-membered branched glucosamine oligosaccharide consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose units connected via a beta-(1->4) linkage from the galactose of one unit to the glucose of the other. It is a glucosamine oligosaccharide and an amino decasaccharide.
71581168	1.8214325 7.4764957 2.659952 -13.405777 0.87007016 -11.588919 -3.935924 8.426671 -8.488713 4.2531185 8.552439 -16.81769 -0.72853434 -3.4159503 -3.5805387 -5.3158755 -4.6870337 4.1435905 -15.976823 1.0259207 -12.87428 -8.428657 -1.7368171 -20.227802 -4.9785614 11.465779 3.215497 12.29538 -8.618289 -9.735899 3.4109876 -8.731807 -3.242657 10.289854 11.473271 10.359019 -8.539661 19.008589 -6.603673 12.214508 -4.2308025 -13.532683 -2.082342 -3.719845 -15.946569 -0.7822811 -3.659484 6.9213204 -1.3281327 13.4639225 11.166553 5.9367743 8.15521 8.259343 8.51236 -9.287025 5.9168773 0.717468 -0.012781382 -5.697739 -3.709987 -18.283243 7.320388 19.427464 6.4578137 1.6937836 2.4456618 -0.9705314 1.1712059 -2.236606 -0.8523205 1.1089079 -8.893486 7.787898 -5.5884466 0.46660805 -3.2981453 7.934587 2.607397 4.5335817 -12.663603 -3.1338615 0.43042833 10.852925 5.3905215 -4.563526 7.8483677 6.188877 20.948057 -6.549051 2.4378266 5.9544954 5.720787 -1.4898165 2.6922226 2.6418746 0.08776311 1.9208165 3.887015 12.16251 9.016547 7.447239 -8.433764 -3.8617663 -9.486235 4.155004 -2.1147447 7.316133 3.7660584 12.93928 -8.868996 3.4417408 -12.717681 -2.2240999 3.669284 -4.123375 -3.0743546 7.880054 9.440173 15.7986965 15.957598 8.354242 -13.210827 0.29843625 4.736868 -20.003407 12.137133 19.316532 -0.30280796 7.139066 19.1372 -7.0448203 -8.54871 7.784093 11.259492 -5.566783 3.802645 3.4463577 23.248907 -3.039555 -11.742055 0.079595216 1.5743219 9.601871 18.016188 -24.31706 -6.8496113 14.810741 -12.247691 1.858214 4.146568 -1.0977628 -12.70416 6.9929276 -5.578396 3.6337261 9.589011 15.476789 20.97807 -1.4189155 -14.0463915 2.5665302 -8.561261 -12.936754 10.217072 2.1827583 12.600071 10.510851 -6.372284 10.339968 3.447021 16.535435 -1.5467564 -0.15447874 -5.6396174 -2.7313435 22.526787 13.41655 -21.721638 -25.032724 2.0806546 0.9767846 -8.684685 4.773824 11.673885 6.726554 -2.1036496 1.5721517 10.255626 15.928522 5.3395476 19.32232 -4.8145056 -3.2241483 0.10228488 2.3633726 1.7515051 10.722202 6.870876 1.1142232 -8.236695 -0.3899626 6.1016116 6.390697 4.0024157 -11.335677 0.9978758 1.1770526 2.3739784 1.564111 -1.6525418 -3.004101 5.1635523 -10.955786 -1.8628216 1.8793957 -11.759197 -0.89358515 12.88076 -6.479148 -5.2825894 7.6316285 -6.0060325 7.454139 -26.830566 2.2937121 -8.2546835 2.7844524 -12.222437 14.203501 0.123503044 3.6614718 -9.776836 -5.996448 4.4506907 -2.3179345 14.899954 1.3568542 -7.4301367 0.88667476 -1.8773438 -3.562987 6.160839 -4.289264 9.673802 5.7813487 1.0940869 -5.030288 -7.3392167 10.486202 10.295707 0.54935324 -1.2884331 6.9910755 0.8774716 -5.6837797 9.086146 -10.386597 -8.812295 -2.2519958 3.4144433 -8.628388 -1.4185878 -5.1903744 8.04755 1.7478497 2.9978316 -7.082406 13.180852 -6.642593 -4.9967284 -7.24021 -2.1785898 2.6924846 6.6639533 15.650903 -5.4603953 -5.704925 9.465974 -5.4535174 -8.874041 -0.41915205 -3.8242872 -0.41129783 16.985155 4.856895 -0.54803044 0.92082334 11.42779 8.307362 13.350748 3.5015893 12.178943 -5.76683 1.961807 -15.310409 5.0872874 -0.26683664 7.4013605 8.142846	N-(2-hydroxyheptadecanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
5459842	-0.12153195 3.3169274 -0.92290753 -1.8280785 0.43326482 -4.13659 -3.4270592 2.1938338 -1.1817186 1.3345428 1.9519494 -2.3977454 -0.13354386 1.2668804 1.1268028 -1.7047576 0.64990985 -0.11767902 -4.262949 1.779128 -2.48987 -1.9593761 -0.73747635 -3.3629785 0.7234018 -0.41947865 -0.523673 2.1294374 -0.7153784 -3.5724926 -1.3420264 -1.9769597 1.2929072 1.9099524 0.5167639 2.6723206 1.0037528 1.5760471 0.5813291 1.7816012 -2.694619 1.5757873 1.6036135 -1.2254858 -1.9508928 -0.056829914 2.6910949 -1.5602592 -1.5780874 0.6501117 4.2672205 0.063932896 1.4616803 1.9586916 -0.92354786 -0.92469186 -0.6974203 -3.2840762 -2.7526736 -0.27975306 0.49589851 -0.07640657 -0.4313497 -0.060289863 -1.4591714 1.8507584 0.11835301 1.1654102 -1.4782054 1.8258399 0.7252599 1.5493665 -2.2798107 -0.9104641 -1.9472656 -0.44707176 -2.3019714 1.4854572 2.5553777 3.6900373 0.69580024 -2.9084892 0.31783056 0.45847225 -1.0402969 -1.0350882 -0.23675299 0.14102203 1.8332523 -0.00094024837 -1.1920074 -2.4411721 -0.6196336 1.3625882 -0.574425 0.6425536 0.86702067 -0.8403239 -3.8514168 -0.76135117 -0.6651697 -1.8188018 -2.232314 -0.9863324 1.1399199 -0.2506531 0.59757817 -2.8346877 1.0926765 -0.10737654 -1.0416054 -2.0143719 -2.3699126 -0.8991274 4.1401734 -0.8277285 2.7534282 0.2543738 1.1312557 2.3277261 1.4194417 -2.1992245 -3.0526965 -0.9118739 3.000355 -2.1816702 2.923877 2.5365417 0.56256086 -0.0034728386 3.2225008 0.8020264 -3.6105542 1.9633727 2.5894816 1.7025615 -0.8996396 -2.5525184 1.1679213 2.117224 0.4367073 -0.9908687 -0.6436946 1.5995456 5.0809584 -2.3986409 -0.21665487 1.607916 -1.9384037 0.51889235 4.0990653 -2.2074351 -5.107446 -0.28427267 -0.5147857 0.13439237 2.2933874 -0.780333 0.26270914 -3.225514 -0.9626886 -0.8054768 -1.735723 -0.996176 2.5000257 -3.07351 5.5053887 1.8618988 -2.202998 -1.2558265 -0.35841656 -1.3673887 3.6972709 -0.009870872 2.427595 -1.3271188 2.085125 0.599167 -0.8614662 -0.9967011 4.2499876 -0.49010074 -2.404421 -1.4025177 1.53403 -0.26419568 -3.9026206 1.2046545 -0.058197908 0.70243305 4.389268 -0.49040434 -0.40399247 -0.64474046 -4.09914 -0.866074 1.2148601 0.042818636 -0.7694096 -1.5314827 -1.5168741 -4.4753313 0.35098642 2.2926047 0.2871633 0.2603699 2.097433 -1.4942286 3.9708986 2.1736624 -1.3175532 3.3775463 0.670846 1.7679013 2.9162915 0.4703793 -2.22041 0.9151865 -0.02509749 -1.8072083 1.2030299 -3.9911876 -3.5686088 -0.5247041 -4.3601646 -0.2758578 2.7530084 -1.4528954 -0.16263577 -1.8665164 0.9421282 5.2262826 -0.34055597 -0.580974 -0.5512523 0.40397587 0.019745782 -1.2102098 1.3822396 -0.19330493 0.72548765 -2.0968928 -1.6510632 0.94779617 -0.3794502 -2.67585 2.2458878 0.8287209 -1.5810183 1.1876664 1.9429666 2.6088464 1.2165438 -0.36887428 -1.8309331 1.0928297 1.8978612 -2.7287257 1.0528424 -3.5943663 0.01941593 -1.2058805 -2.1995344 1.0749191 -2.1700883 -0.9505639 -1.1489398 1.645722 0.79792374 2.1775405 1.3782167 0.6103622 2.4668393 4.5343456 4.097507 -2.5278053 2.9464908 1.4795644 -0.8545337 -0.39383554 -2.286602 -3.4433515 -1.5533541 2.243256 1.52793 -1.657368 2.8399153 -0.62370586 0.64043164 -1.5758665 3.049273 0.579297 2.3297572 -1.3776487 0.7780171 -2.577685 0.676763 0.53060836 -0.0646725 2.054168	Anthranilate is an aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an anthranilic acid.
5273755	-5.1967607 2.0608566 -1.2269477 -1.5694854 -0.546424 -8.132368 -7.6812387 0.09619713 0.2985202 1.0609906 10.862469 -10.953455 0.013560429 16.837643 8.970979 -0.5863098 6.0856686 0.20134243 -14.613083 7.95982 -2.759957 -4.5973444 2.3661675 -5.669931 0.5090853 -1.2208633 -3.0442486 10.326391 -2.9531183 -2.1870728 1.991634 -1.6413009 5.754259 5.4534054 1.2207971 5.363254 -0.14308822 2.3013685 2.7019882 -2.7503934 -0.121554464 3.4926775 -3.5526204 -9.007601 4.9853497 -6.0317616 9.574084 -7.223849 3.9773574 7.6250362 7.369327 -2.6479516 3.7840073 5.137387 -0.6413045 2.7493112 -6.290268 -4.8916354 -5.3145394 -2.585735 -4.6543436 -3.6881225 -4.386974 3.9732187 0.53721404 -3.6035488 1.7421768 2.2234917 -0.0035994053 5.7322574 3.8148708 -2.4075203 -0.7261213 2.337427 -3.1180937 -3.8132966 -9.819201 13.632797 8.863423 9.345726 -0.80143064 -6.053181 -0.13430989 0.14008272 2.2386215 -1.3137202 -3.0140998 -4.496229 12.889635 -4.2975736 -3.2962468 -6.9930005 1.2622378 -0.7054315 4.330163 2.0620167 2.601815 0.7090497 -2.2478037 -0.30364817 -0.6135899 -9.490812 -7.9233127 -3.2604053 4.378208 3.6442504 0.3724147 -8.069488 3.2961318 0.26818427 -5.5503793 -1.7680527 -4.763361 -0.5957037 8.853777 -3.2996023 1.0006833 -1.5256168 2.8884122 5.9992614 6.0338373 0.7015774 -4.218707 -2.175444 8.916358 -8.908928 6.854311 5.369825 -7.772954 2.5737731 3.133957 2.1182053 -9.467725 2.214778 11.639961 6.4069123 -1.7456024 -2.890731 3.7344058 9.34173 -4.9059176 -3.4657822 -3.6560225 5.1442194 11.504344 -7.4843626 -1.4465076 0.38024044 -6.327475 1.1285423 9.31226 -3.0283542 -16.2558 3.9841926 -4.9565763 4.6965714 6.765618 0.7930777 1.4424291 -9.117424 -5.5366716 0.95897937 -2.2760277 -3.2449074 13.411223 -4.810679 11.682022 7.806688 -3.6893013 -4.1180763 2.4538257 3.5464447 6.1586065 -2.6712253 2.9451063 -1.3077911 5.5742073 2.7552834 -5.2462335 2.3093448 4.8789916 -1.8299128 -8.597479 -4.228844 4.667239 -3.64328 -7.5759373 4.8492575 0.79106766 2.2539282 3.3942652 -2.4086697 1.6082952 -0.16732383 -6.645391 -0.6619527 3.058618 -3.9912953 -1.067534 -1.9360119 2.646715 -7.0931406 2.5534515 3.8145368 -0.31538564 -0.27315897 -2.4019427 -1.2867169 4.836381 3.2001765 -3.91041 6.2124596 0.20241718 -0.6320243 4.3360615 2.033588 -0.88791317 7.642037 -0.8732183 -3.3496387 3.7604644 -9.730218 -5.9886174 -1.7480712 -6.8563056 -2.221179 9.85409 -3.5996954 1.9490863 -5.9146075 4.5833783 11.475105 1.3272991 -3.697119 -3.6309986 0.32789278 -2.409086 1.01374 -1.2396481 -2.491471 0.38776433 -6.5712485 -5.175439 -1.3830369 2.3018467 -1.8722575 5.1946735 -0.96952087 -3.1301205 1.466115 -0.88304895 5.710995 7.216372 -0.012264952 -4.1852617 -1.2381179 1.8688444 -6.4569926 1.8726467 -7.1719527 -1.2271689 -6.3255606 -5.692229 5.9526267 -7.325155 0.11608088 -3.0537107 1.2289548 0.28699246 6.253961 4.8912215 -5.0046167 0.5541958 11.105945 11.268911 -2.6522024 6.080536 5.9974885 4.076173 -1.5685794 -11.4386015 -7.3985996 -8.644474 8.395631 7.6326585 -4.8687778 5.292144 0.07268873 7.893575 0.7667749 0.6213524 1.2283194 9.017538 -3.8303783 3.614018 -3.7466486 -0.012117274 -2.3100767 2.409083 6.656812	Eupatilin is a trimethoxyflavone that is flavone substituted by hydroxy groups at C-5 and C-7 and methoxy groups at C-6, C-3' and C-4' respectively. Isolated from Citrus reticulata and Salvia tomentosa, it exhibits anti-inflammatory, anti-ulcer and antineoplastic activities. It has a role as an anti-ulcer drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent, an anti-inflammatory agent and a metabolite. It is a trimethoxyflavone and a dihydroxyflavone.
71306325	1.9465883 5.460939 0.29910213 -3.7010834 -8.290891 -5.8447204 -3.514218 -1.0761118 -0.89718413 4.788286 7.0660973 -5.1187367 -0.48459026 3.9042666 0.48530692 -0.9946706 5.2378964 -2.1647274 -13.271923 6.1408896 -4.6194706 -9.204127 -6.864231 -3.390803 -7.4609056 1.8007386 1.7927157 9.009448 -0.44555402 -6.088889 2.4799347 -5.137234 -2.1934826 7.1800485 11.481915 1.5251844 -1.6253695 4.7354207 -1.7040483 0.18492913 -4.859095 1.5051708 3.7020025 -2.2393045 -3.228783 -1.2517102 0.18086183 1.0419497 -2.7469923 6.153872 7.0941153 -2.455263 3.5771866 1.7652013 2.61831 4.475251 -0.60793245 5.047413 -1.034069 -2.853799 2.3433292 -6.558162 0.42672688 13.178456 -2.577562 -0.89847994 6.173933 3.0122979 1.3522533 -4.338154 -2.216161 4.1816025 -7.018569 -0.5752411 2.0198202 -0.96529114 -5.6992383 8.654092 2.528885 5.2392416 -5.0356493 -0.79184127 0.45390293 8.484659 2.9246411 -6.254037 2.3462565 -2.4233167 11.866968 -3.4219851 1.8280009 -1.5004802 -0.7730838 0.29543656 -2.7701828 5.618282 1.3474928 1.4762363 -3.4026983 -1.8594247 6.1643004 -4.462467 -6.0589175 -2.3254137 4.170965 2.573483 -3.347439 0.15686965 -2.996795 5.49386 -3.9015775 -0.77682865 -2.3951 -2.3674302 6.708025 -2.6297188 -5.177318 3.7295568 5.924326 6.399013 1.7298896 2.835589 -4.225681 0.74421054 4.618813 -11.745097 8.259014 8.44737 -4.0063577 4.4224267 4.101818 0.09403469 -10.317111 4.838833 10.389454 -0.23821157 2.7683818 1.284703 11.373361 4.3250523 -1.805726 0.736136 -0.056641318 4.3810763 6.3529186 -10.464091 -5.775805 6.9815717 -3.6098745 -0.83620375 -2.860363 -0.20541736 -8.856033 3.7948983 2.1933193 -0.057659045 5.194945 7.1788144 6.800221 -4.955097 -7.2422028 1.2353194 -2.4955812 -3.7216306 -0.9809403 -1.5134602 13.124232 5.009388 -7.064244 0.35031563 -0.38820845 8.624691 1.9149697 -0.17196856 -4.7383986 0.24775957 7.580951 7.770817 -3.0934741 -3.5833328 -3.7158222 0.99327123 -9.265177 1.6727345 3.9295409 1.4969696 -4.106204 0.7029921 3.0489912 3.16847 5.533584 7.7096643 1.467246 -3.074307 4.8094816 2.4878707 7.739011 1.1485567 4.052163 2.2473366 2.8183584 2.8745022 2.8984935 6.9566274 3.2501163 -0.91990376 2.4030282 -2.818528 2.6668544 3.2476737 3.0725806 -1.549248 -0.93032604 -4.797003 2.6937711 3.0615828 -0.53745335 -1.0866348 2.4579213 0.9951697 1.6879838 -1.557627 -1.3963041 4.1796656 -8.415311 -1.3834804 -4.616463 2.5174754 -1.5939438 5.702312 3.4800763 2.8907652 1.9517372 -1.1570284 3.979109 -1.4923173 2.3557792 0.74716306 -6.718826 -7.3625426 -2.1299608 -1.2697395 -1.3486191 0.70900816 1.4488556 -1.5072945 -2.1716824 -0.5669243 -6.4161224 -2.0966847 5.064505 1.7357997 -0.42433834 4.413306 2.68689 0.95590013 3.9878986 -3.2035222 -1.894221 0.88446665 -3.5383267 -1.499964 -3.412122 -1.0226363 -0.63320506 -1.0774024 5.2085915 -1.2653428 7.1014824 -2.356769 0.31306016 -3.109014 -3.0689592 2.2425244 7.7554836 2.5883298 0.8825975 1.9876754 -0.37979484 -2.6126223 -6.211276 0.83788174 -1.3940345 5.423764 5.758785 -2.6474679 -8.062379 0.48692113 6.6502867 4.7126613 5.70236 -2.502281 11.331264 -3.875174 -1.1610934 -10.358681 0.43418998 -1.934348 2.137985 3.974127	Myriaporone 3 is a member of the class of oxanes isolated from the Mediterranean bryozoan Myriapora truncata and has been shown to exhibit inhibitory activity against murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a member of oxanes, a secondary alcohol, an epoxide, a primary alcohol, a beta-hydroxy ketone and a lactol. It derives from a polyketide.
10909015	6.0675054 21.935127 2.8273535 -4.55399 3.2487698 -24.364538 1.2834388 11.392822 4.8244705 7.69667 11.617439 -11.247289 -3.7490017 6.46017 0.36265242 -4.072034 6.328565 2.5768294 -29.206785 14.248997 -14.923479 -15.067657 -11.376145 -12.372815 -14.129963 5.7470717 0.80056584 14.603596 -6.557542 -8.9526205 -0.012598313 -2.0860434 0.2483339 12.247765 21.115324 5.7009773 -1.3346832 19.821907 -1.7583715 2.6524892 -12.6349 -0.2593389 -7.236462 -10.433799 -19.104738 0.88158184 1.5118977 4.3145113 -2.4814143 13.266521 19.10969 1.0403965 12.213548 8.513974 19.036335 -7.819273 -0.64220214 1.5322133 -11.18803 -9.8548 3.5290647 -16.873684 8.514967 24.584402 -0.5924402 4.1014576 2.40153 0.00021380186 9.977757 -1.2332466 -0.018062755 6.2087502 -20.147053 11.957365 -0.088689506 0.6400701 -18.014236 14.608279 2.1626084 6.2206874 -8.779894 -8.38459 -3.2625313 5.7797585 0.29320386 -1.1632222 15.18932 7.6843586 20.27018 -9.834258 -0.105397925 2.423442 6.98561 0.15295137 -4.7993703 -0.98474586 18.073717 -4.5300465 12.14078 2.61891 16.125967 8.642571 -16.492443 -4.7578726 -6.59806 0.36512864 3.04604 -1.0386065 6.6560698 16.430721 -13.53352 1.3105733 -8.277089 0.4584937 11.06328 -2.8588927 -5.0485387 3.4575253 13.40771 10.620585 18.1934 4.5855536 -24.964422 -0.99533033 8.103298 -24.20068 22.30264 19.30859 -4.523255 16.875902 13.801337 0.709386 -15.514706 18.130579 27.33372 0.1312826 14.503361 1.0022194 25.870647 12.8999 -6.9186916 0.39699766 -1.974189 8.49551 28.246372 -22.864979 -7.434142 25.811495 -19.19813 6.2426043 15.905552 4.390573 -21.504501 1.130093 -6.024446 10.558032 24.082233 22.31252 29.72088 -8.186509 -20.962593 4.1806784 -20.530565 -5.879542 9.533008 -6.7144175 30.60657 10.89197 -18.044231 4.0762515 15.316143 20.54189 7.2452865 -1.2572293 -4.625189 -2.6310902 26.919796 11.955341 -5.562067 -8.559576 -4.813929 1.6384709 -11.593672 1.1014712 12.360179 2.8499444 4.1688724 -4.018908 5.41656 2.842578 7.95879 20.670622 6.3838854 -2.1439123 -1.4300106 6.5593476 7.748215 5.3983974 -4.268898 0.6622411 -12.632473 -5.613851 13.333397 14.036779 9.616582 0.97203004 0.20343518 3.595905 5.992077 16.04615 -0.7730904 -1.8883474 -1.5115948 -6.7902865 -2.8675873 4.7890506 -8.663078 2.9034204 20.126863 -4.5493264 -11.049134 -0.3279241 -6.1330805 13.595143 -18.504671 -8.637342 -10.983606 4.378224 -4.1734996 3.8418825 3.571197 9.034439 -7.1489005 -3.6024733 -2.2548776 0.3984723 22.277727 -4.9104075 -12.3151245 -4.1960144 -0.6339725 1.1365931 3.121782 -4.478872 13.645244 -1.2043036 -2.8318827 -7.0960407 -0.22193526 2.0904078 8.256159 0.12725857 -3.3912065 2.7774837 5.329094 5.0153413 2.6902285 -20.237902 -7.7879567 2.6124134 -2.7954056 -8.724772 1.12688 -5.7820587 12.674729 -4.266291 5.467109 -5.403638 9.1266575 -8.378624 -3.430757 2.8592424 7.760789 -8.724718 16.21978 21.083384 -8.033163 -19.743546 8.238979 1.7042611 4.3286014 -8.15309 -8.760471 -1.7686907 13.083344 -7.177321 4.216661 -9.878423 8.701138 0.26955277 10.071318 -7.810759 16.364836 -5.1963453 5.2643704 -15.989803 -3.6511447 1.688515 11.024265 10.324949	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate) is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-).
46878401	4.5233784 10.807254 3.6208901 -2.8345816 1.022633 -8.647349 -0.880027 5.3000355 1.9921932 3.332599 7.5894957 -3.4696252 -2.5902793 0.95250845 0.36252773 -2.7371716 -0.39426848 0.77729005 -9.571423 4.319802 -7.9391847 -6.4787064 -5.1303296 -4.2271705 -6.9660497 1.7445707 0.18424672 3.971466 -3.775813 -5.1625466 -0.9771933 -2.710823 -3.0681734 4.091256 7.3174677 4.35088 0.603641 7.0739627 -2.6367924 -0.14865282 -4.863795 -0.117224365 -2.658617 -5.0358124 -5.1835904 2.78474 3.1338124 0.94727176 -1.8801553 1.4992492 8.833049 0.45504642 4.8387527 2.285027 6.5905633 -3.5666623 1.1563756 0.32649845 -5.5059943 -4.866187 2.4266615 -6.4114766 5.119413 6.1830554 1.4940137 0.1619636 4.5401697 -2.7376034 3.9563365 0.2595722 0.3518813 4.209064 -5.638423 2.0442815 -2.205118 1.5610389 -6.2027154 3.5503168 1.8556058 3.0070658 -2.7592437 -3.7546816 -0.34734392 -0.67276686 -0.32500684 -1.6854727 7.9641376 6.312496 8.414238 -1.0743575 -1.5241617 -0.036911935 1.5582151 -2.283803 -3.3819313 3.547328 6.144855 -1.189513 3.511348 1.6608051 6.6400676 3.6897447 -4.677843 -3.0520115 -4.012166 -2.947378 -0.80287695 -0.103966564 2.702897 5.2143674 -4.9730535 -3.862208 -4.167795 0.026545018 7.1652827 1.9043643 -4.44617 -1.4782647 4.5205007 1.7727423 7.886898 1.0490469 -11.557938 0.0963794 3.5112305 -7.435668 7.9746213 8.792437 -0.7180971 5.8504505 4.2677083 0.7564501 -5.812973 4.7828584 8.206103 -0.4675134 4.1502233 0.47241336 10.21677 1.9772441 -1.7379096 -2.150193 -1.8029999 4.2869678 10.619929 -8.700868 1.5536593 10.740643 -5.4227633 2.0898125 5.000335 2.4728084 -8.467568 -1.547503 -0.0728166 3.4896777 6.358976 9.658262 8.302524 -1.8866841 -5.383442 1.5260484 -5.89726 -3.4180224 5.0171137 -3.6304462 8.781159 0.88666564 -7.6182575 3.294355 4.834708 7.39178 3.178873 -3.9628968 -3.0853386 -1.9491644 10.882322 5.3262777 2.8928804 -5.4533625 -2.1201162 1.3784469 -4.883609 -0.5310261 1.8861232 0.59603083 2.5269275 0.47331315 3.6151078 1.9221966 2.059944 9.035746 0.097752124 0.11360778 -2.6260505 1.0512322 3.175074 0.4884386 -4.0014973 -0.74626243 -6.2967925 -2.1987495 4.8076334 6.448753 4.3540487 1.1195178 -0.8607094 0.1440977 3.352099 5.3776445 0.434855 -2.07874 -1.7928473 -0.93438673 -4.654219 1.1307726 -1.026858 2.518003 9.902957 -1.3785934 -3.0558608 -0.39080977 -0.9340237 4.1820087 -7.7332907 -4.668105 -2.5490224 1.6710303 -1.7906502 1.3284414 0.36899248 5.513221 -1.2790958 -2.3581533 2.261882 -3.0860841 7.6312428 -2.1068988 -3.6267862 -2.4672813 2.9488876 -0.047283053 1.9945 -5.7454276 9.742954 1.1030247 -2.5713773 -0.012088694 1.8906442 2.7283187 3.199671 1.6911178 1.9715235 -0.13243966 0.3785547 -0.33993813 1.5872343 -7.4226284 -1.9305911 0.7187047 2.3047602 -2.0368347 2.9372823 -2.6967256 5.4900236 -2.1076436 0.6477777 -1.2977331 4.2488813 -4.8358045 0.8397151 3.2106996 1.9599595 -4.87369 9.229683 9.077534 0.12921584 -9.800958 2.579846 2.532766 3.7349205 -3.7337224 -4.7660065 -0.5838313 7.3239107 -3.974645 0.9436186 -1.8682926 2.981546 -0.69343555 5.704766 -0.1785044 5.803112 -5.2290196 2.9377034 -4.909038 -5.6370406 2.7227464 3.8533752 5.183608	Poly(glycerol phosphate) anion macromolecule is the polyanion macromolecule arising from global deprotonation of the phosphate groups of poly(glycerol phosphate). It is an organophosphate oxoanion and a homopolymer macromolecule. It is a conjugate base of a poly(glycerol phosphate) macromolecule.
84800	-1.5690675 3.5070279 -2.5730882 -1.0287321 -1.2654643 -2.512419 -4.4827967 1.0480849 -0.7581463 3.1984186 4.101607 -6.2519035 1.3719062 7.9866023 2.2894542 -1.7670455 2.255601 1.3417914 -7.842767 2.4569738 -2.4627006 -4.236634 -1.2025568 -3.0388603 -1.5876161 0.67225677 -1.7922989 6.152622 -2.32964 -3.8234482 -0.5854405 -2.0185368 0.46063858 4.2644506 2.000557 4.069668 -1.5610644 3.355373 -0.2012307 1.2685691 0.5399739 -0.99603367 1.1220741 -3.668953 -1.3916317 -2.950016 1.4071252 -2.3320134 0.34935045 2.7557566 3.962989 -0.5070598 2.2803879 3.3765712 -0.006826155 -0.61516374 0.107550584 -3.3234658 -1.0355232 -1.870615 -1.1158556 -2.77878 -2.6074924 3.385577 1.5429153 0.021170497 0.7458294 2.2180595 0.27041072 1.1954757 0.68438625 -0.8428889 -2.6260216 1.4105262 -0.14143191 -1.942819 -2.3956501 5.9726353 3.3285565 4.4919744 -1.5931497 -2.0404904 1.2010224 3.0003242 -0.027681872 -0.5103741 1.4099176 -1.5198047 7.6794147 -3.274211 -0.9960117 1.0675509 2.0578876 -0.81416523 -0.82064724 2.7352593 2.2224286 0.6184662 0.71366215 0.42943016 -0.9874267 -2.260578 -5.064607 -1.5167134 1.038713 1.8244305 2.1251802 -3.2492058 -0.0118043795 3.2062063 -4.37122 -0.71052206 -4.067694 -1.8778121 2.6183302 0.51936847 0.21575907 -0.5936466 2.640926 2.8435879 4.4148574 -0.07081578 -3.800468 -1.2068126 3.4070115 -5.9845195 4.6795363 2.8659623 -0.4069153 3.2448993 5.4862823 -0.49625263 -3.1195261 -0.11472839 5.7488513 1.9856309 2.020286 1.776813 4.11341 4.716581 -3.507957 0.8212688 -2.8616338 1.505575 4.466249 -4.3197722 -2.876506 1.2094017 -3.3016474 0.8041806 2.7172334 -1.9165933 -8.000565 1.8069046 -1.6946857 0.77823406 4.107438 2.5293627 2.5534136 -2.5254188 -1.8799118 3.2703593 -2.7342513 -2.630719 4.318208 -1.7421176 4.117987 3.0131092 -3.6939054 -0.41433626 1.7204552 2.8719575 1.1078631 -0.45974687 -0.001129657 -2.3801234 4.3355913 2.0950058 -3.5412402 -1.475837 1.4521763 1.0616415 -4.8065166 -2.5389836 2.5306244 -0.572978 -4.821479 4.251893 1.5398083 1.5275987 1.9453197 3.4289854 0.8334101 -0.8766006 -1.335106 -0.6329067 2.2372532 -0.0952948 1.0327 -0.24903762 -1.8471134 -4.317175 0.6707972 2.3169472 -0.17134564 1.4421355 0.11785224 -1.8819027 2.4724097 1.561471 -1.3991327 4.0375323 3.0104895 -1.8014454 1.379845 -0.7707619 -3.1183262 1.2244219 0.68689823 -1.4691936 0.48789147 -3.040947 -1.5316999 1.7244883 -5.8957043 -1.3918388 2.7848513 -1.2749166 -0.28396463 -2.836945 1.1382278 3.8962498 1.5707637 -4.80255 1.1143837 1.2274243 2.0344806 -1.0998845 -0.02638944 -1.8595402 -2.3454385 -2.293548 -1.5832553 -0.001487881 -0.2596467 -2.1209795 3.8789947 -1.0534447 -2.084537 -0.32643706 2.381307 0.83901155 0.13335526 0.5023878 -0.46256286 -1.2348037 2.5514584 -1.6143365 0.008019583 -2.347606 -0.50114733 -2.9538264 -3.5136518 1.6003394 -0.24465454 0.23894441 1.3830755 -0.98049694 0.6286788 1.0430179 0.4507485 -1.5466068 -0.33415473 4.1818333 3.3641882 0.36524037 1.0422527 2.111459 3.8474538 -2.7666183 -5.8673916 -3.110478 -3.0933638 2.8192372 5.31808 -0.82923096 0.68905413 0.8691977 2.7131112 1.1531732 0.6507217 2.243252 5.2032175 -0.7413901 1.4142569 -3.284222 3.2900531 -0.83544207 -0.08060299 4.5598464	Primin is a 1,4-benzoquinone having a methoxy substituent at the 2-position and a pentyl substituent at the 6-position. It has a role as a hapten, a metabolite, an antimicrobial agent, an antifeedant and an allergen.
70949	-0.94763935 2.138906 -1.007537 -1.4345173 0.46214893 -3.903079 -2.2069938 1.7870433 -2.1734347 1.4018596 4.2995415 -3.5632424 1.9068041 5.2918267 3.1921074 -0.57652885 2.9107757 0.7886038 -5.849215 2.1947258 -1.8778722 -2.9605496 0.22670111 -3.262971 0.19499564 -0.6254965 0.49062946 4.1418943 -1.6523803 -1.2295891 -0.6090436 -1.1096755 1.6617498 1.6467013 1.2332301 2.9700274 1.7401515 0.8843045 0.1577377 -0.18210125 -1.2540784 -0.3457937 0.5018292 -2.4612575 -0.08006716 0.38429067 4.3697224 -1.8465775 0.37876523 2.6133943 3.0832329 0.33535844 1.4089195 1.2157972 -1.3088671 1.0439441 -4.064031 -1.948573 -1.4126934 -0.12174107 -1.6655493 -0.39812058 -0.31831637 0.55625916 -0.88542163 0.3183961 0.3190525 0.6665206 -0.67286557 0.40222746 2.1400657 0.7159562 -0.19862677 0.57813734 -1.2657963 -1.8383833 -3.4825146 4.1342225 3.7957695 3.619594 0.8321386 -2.4037433 0.12043574 -0.40163675 -0.3405357 -1.0076653 -0.6001365 -1.5582945 3.642688 -1.5746787 -0.62592643 -2.6284945 0.19088006 0.20162344 0.43526167 0.4475327 0.5179437 0.17669323 -3.6009278 -0.2941701 0.44835663 -3.0873053 -3.5937674 -1.3632902 1.6760409 0.48534262 -0.706605 -1.7482609 1.9133133 -1.3937694 -2.504432 -1.7274292 -1.6719986 -1.1576642 2.6297522 -1.8326901 1.1807163 -0.072264105 0.5747242 3.485625 1.6412864 0.05230295 -2.1046548 -1.4592396 3.7643678 -3.6733918 2.2313948 2.746377 -1.2573988 0.10546628 1.2530496 0.24578857 -3.695537 -1.147114 3.5168743 2.5418036 -0.74514264 -2.8287048 2.1522806 3.078959 -0.89360094 -0.2272743 -0.45355278 2.3450372 4.588301 -3.4107099 -0.91317695 0.62760186 -2.978195 0.121604435 4.3515778 -1.8618771 -6.681451 0.7766641 -1.1342723 1.0558258 2.2602804 -0.05905758 0.14157495 -3.348436 -1.2830422 1.1866596 -0.1826343 -1.3626812 3.7616618 -0.94474787 4.6206274 1.9466501 -0.7659772 -2.7369418 -0.51135826 1.5489496 2.8867383 -1.2661415 0.839213 -0.53692997 1.8013338 -0.49346936 -1.8820893 1.1402742 2.811148 -1.491394 -4.4296 -1.7005255 1.6722227 -1.5297003 -3.0348213 0.2860757 -0.9284042 0.45145625 3.1263142 0.088705294 0.85091937 0.08910276 -3.0344203 0.33969265 1.9951482 -1.483996 -0.5602319 -0.6868802 0.7396023 -4.2508206 1.3582335 0.95115215 -0.094327405 0.3848006 -0.121633075 -0.96253765 3.5118408 1.1723117 -0.25055718 3.3463821 0.8751433 -0.6835605 1.6155272 -0.901508 0.066737235 0.94221914 0.07391831 -2.232549 0.58565706 -2.3194666 -3.038287 -0.47953722 -2.2426963 0.095907785 2.3037968 -1.2142222 0.012125835 -2.1398287 1.4226712 3.784988 1.4382834 -0.87442887 -1.4579246 -0.61441433 -1.8774341 -0.12322562 0.07394759 -1.4480853 -0.33183226 -2.2648087 -1.1784455 -0.2697301 1.1588058 -0.3110475 0.03764057 0.44375482 -1.0573336 2.1018124 0.7308558 3.4840949 1.2267805 0.5610383 -1.61815 -1.5236709 1.6073706 -2.760474 0.16465043 -2.1957812 -0.07488623 -2.9079216 -2.8631794 0.39267257 -4.2268767 -0.0036193356 1.0585376 0.92858124 1.0654551 2.4973488 1.1179665 -1.1575165 -0.03419715 4.6390696 2.9859436 -1.2347338 2.3740826 3.140445 1.136244 -0.3941633 -4.7020946 -2.626104 -2.8428888 3.0137835 2.739052 -2.1932287 1.9731251 -0.2651686 3.09004 1.2816163 0.31354696 0.5550709 2.5833762 -0.21670198 0.5583703 -1.0087384 1.1395713 -1.0642662 1.4185824 0.89577943	2,5-dihydroxybenzaldehyde is a dihydroxybenzaldehyde carrying hydroxy groups at positions 2 and 5. It has a role as a Penicillium metabolite, a mouse metabolite and a human metabolite.
637324	3.2734783 4.697772 -3.3481135 0.22304457 -2.9789817 -4.472434 -5.470855 0.26483113 1.1910573 5.6244464 1.6891965 -2.2409325 -2.1400795 8.439405 1.463258 0.5655451 6.3389807 0.14166018 -7.0401382 4.5390453 -4.6437206 -6.587747 -6.0782814 -0.28425843 -3.6193311 1.4062482 0.26284954 7.6434336 0.91925424 -3.2529137 1.7584395 -0.5323252 1.2160542 4.5888724 7.937794 -1.20795 0.10545829 2.4817739 -2.7736907 -1.3119097 -4.2964916 3.0011942 6.9315042 -0.903179 0.5031666 -3.5697649 2.7193274 -1.9486694 -1.8357201 5.179851 5.356898 -1.7145612 4.6593375 -0.5869429 1.8911773 3.804056 -0.6705653 1.7774509 -1.9574891 1.0541637 4.365417 -3.1893156 -3.019857 4.4827538 -1.5354102 -0.5888339 1.8131793 5.533287 1.8474572 -3.0059118 -1.3838977 2.2214944 -2.1878188 -0.6101505 3.3296924 -4.300496 -2.8193736 8.219054 2.9060192 4.314574 -3.41867 -2.4696288 1.4995627 4.0626755 3.0622613 -5.218098 2.700218 -3.5696633 7.9932756 -5.110256 1.4411905 -0.7686762 -1.0490963 1.624773 -2.9452825 2.8437414 -1.3908361 0.5559309 -1.9415992 -2.1326003 -0.3609797 -6.302418 -7.2866807 -0.11458187 6.650057 2.0369742 -2.7898955 -4.132543 -3.5524704 2.6638918 -4.2951617 -0.7852265 2.2429638 0.019077927 6.5216956 -4.7667737 0.70664877 0.31563985 5.3864985 4.188313 1.9172744 0.56434405 -4.1816134 -3.2635527 6.0365367 -7.5671973 8.330092 2.545956 -3.7990966 5.747086 4.154972 2.9775386 -7.447057 4.0318675 9.65493 2.692851 4.571286 2.1252272 2.3721375 7.1365128 -0.79789966 -1.1735299 -0.32212222 3.6139529 3.1803648 -0.5499173 -3.223816 4.9449143 -4.008567 0.8119893 1.1559546 -1.530011 -6.5249376 1.7419732 -0.22131006 -2.4958606 6.277807 0.9761872 3.1967344 -3.9077017 -5.5608068 1.4365728 -5.4753847 -2.6947558 -1.9536891 -3.2684686 8.163413 3.6078062 -4.5786476 -2.741138 -0.8435779 3.6495664 3.1301146 0.018351406 -1.3577582 -1.4180769 -0.60858226 4.0573783 -0.88192415 3.9052355 0.45143187 2.4371817 -5.974346 -0.6834768 2.6691663 -2.7454236 -0.7853284 0.26527286 0.8491641 1.3834355 3.2243125 3.404696 2.9769902 0.13135044 -1.0531584 1.7806093 3.3493035 -0.020968609 0.78663146 3.5543725 1.7753432 -4.318381 2.100904 5.7963066 2.6220932 4.066128 0.9185112 -1.9981607 0.11735045 3.6026046 1.5601504 0.38424405 -0.16137439 -2.604564 1.0076799 2.4140422 0.056496665 -3.442641 -2.2872818 -2.2483947 2.371605 -5.5004177 -2.1922133 0.4092804 -0.54305315 -4.944119 -2.5600567 -1.8887981 -0.4410621 0.36168647 -0.21434334 -0.27405787 5.4850736 0.11998393 -0.7907539 1.158908 3.0253556 1.0441148 -1.1089138 -4.909774 -4.4892135 -4.8099213 -5.4000525 1.2584347 -1.6893638 -0.9984031 1.8027242 1.5075994 -2.7663846 -5.21306 4.296036 3.136793 -0.843616 3.9194937 0.9153886 3.8588815 5.109898 -4.7558336 -1.3665364 -0.49858618 -4.9979467 1.292922 -3.91768 -0.2761625 -6.145844 -2.6152878 0.9446533 -3.5175393 3.7862873 3.7264667 0.37761286 -1.4363755 -2.247056 2.3281 5.1532135 -2.0822449 -0.61911356 -1.5785981 -0.65136313 -2.795116 -7.142007 -3.7674668 -0.12433406 3.8294394 2.2678325 -5.8334656 -5.7428045 -2.1997929 6.311928 3.5415716 -1.7840977 -2.140936 8.152323 -0.5036304 -1.045897 -6.757146 3.5873075 -4.2208605 -1.6288282 5.324242	Sch 642305 is a macrocyclic lactone isolated from the fermentation broth of the fungal culture Penicillium verrucosum and has been shown to exhibit inhibitory activity against bacterial DNA primase enzyme. It has a role as a Penicillium metabolite and an EC 2.7.7.6 (RNA polymerase) inhibitor. It is a macrocyclic lactone and an enone.
70680369	3.2300506 8.181334 2.9934518 -15.073403 1.4007852 -11.486031 -4.60966 9.247423 -10.397261 5.5869584 10.371024 -16.394064 0.91177344 -4.265656 -2.9496782 -6.260691 -3.6700032 7.3028517 -17.82188 0.33225346 -12.136862 -7.7753515 -1.3345461 -22.760082 -6.105215 12.959299 3.4782999 15.264719 -10.078581 -8.96202 3.7575622 -9.38023 -3.278621 10.729784 13.894559 11.62907 -8.963812 21.62973 -6.4597116 13.084366 -3.0236986 -16.414146 -1.9745271 -3.432645 -18.05918 -0.8470639 -4.266746 6.77629 -1.743285 13.599096 12.526687 7.3345284 9.965169 9.283812 8.718455 -11.943656 4.56664 0.31193364 1.0941701 -7.1159496 -4.015494 -20.075115 5.4137306 21.831741 8.637954 1.7736415 1.7245438 -1.1898999 3.40243 -4.7824297 -0.4472909 -0.5791373 -9.317202 8.91469 -5.2124324 1.4488575 -3.6226633 9.816009 3.1248405 4.5161514 -13.904452 -2.0511055 1.0967022 13.109587 4.9890323 -3.248282 6.523838 5.398124 23.109705 -9.253264 3.7038975 8.52358 8.204004 -2.7779589 1.6915426 0.9161756 0.11287646 1.741145 5.5800047 14.05242 10.155672 8.0633955 -9.098341 -3.0410776 -12.044524 7.1176276 -0.89083785 6.607149 5.891027 15.17239 -10.300495 5.9829264 -14.900001 -3.1755948 2.989175 -3.4830716 -4.610442 8.927183 10.787337 18.40727 19.941517 8.3771715 -12.104464 0.8526672 7.145514 -25.683023 13.661236 21.255238 -0.25074485 9.258152 21.773542 -10.619324 -8.322264 7.521214 12.271633 -6.6913576 5.9904532 3.9266975 24.81911 -2.4980764 -12.382954 1.2050061 2.5558298 10.398274 19.673069 -27.946487 -8.729428 17.824253 -15.092168 1.0573789 4.5065703 -1.8382263 -13.242886 7.4254155 -7.8571486 4.276941 9.056829 17.94851 24.39967 -1.5406055 -16.00528 4.5339236 -8.826591 -14.327384 12.75281 2.7982688 11.955862 14.050524 -7.239519 11.546586 3.944329 18.238533 -2.7554908 0.5645655 -5.799956 -2.7954383 24.948034 12.528976 -24.012026 -26.412394 2.4654667 2.2585063 -9.549049 3.910469 13.2708645 8.48811 -3.4125183 0.9046061 10.972636 17.755995 5.7032847 22.36418 -5.3605494 -3.601582 0.17253181 3.0853372 2.5492723 11.736088 9.306268 2.1728675 -9.024314 -1.0487026 6.2258906 6.2232184 4.2422705 -13.438385 1.6183376 -0.10743335 2.7459288 0.67104435 -4.3185177 -2.288474 7.509805 -15.008673 -1.0755918 0.13099162 -11.828686 -2.3044007 14.475026 -7.182248 -5.9446 9.988591 -7.499337 8.133722 -31.059456 3.7603245 -9.995233 1.826056 -12.704624 15.992988 0.44103634 3.8140442 -10.03081 -7.4547853 3.9483297 -2.0180695 17.467571 0.6196863 -8.792919 0.38242972 -2.7640681 -4.914439 6.8986897 -5.3448906 8.858109 7.6159263 1.3129332 -5.4885883 -8.470368 13.566903 11.331603 -0.107829854 -1.5639837 6.7827697 2.0047514 -7.180442 11.223634 -11.515315 -11.151194 -4.556544 3.5201998 -9.760683 -2.0346437 -6.52166 9.391891 1.4414957 4.2318645 -8.772823 14.312119 -6.8542676 -7.51712 -8.023594 -1.2903395 3.5914571 4.4757895 19.082808 -5.7328076 -5.0179462 12.053663 -7.3583345 -10.608905 0.32291338 -5.323778 -0.639091 17.741463 7.147519 0.16723503 0.13548675 12.494566 10.464487 14.5036955 4.445779 11.844347 -4.12079 3.610059 -14.227071 7.340685 -0.42141044 7.505448 7.89755	N-(2-hydroxydocosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
54676541	0.41463104 10.20657 -5.024834 -6.416165 -0.03144072 -5.211578 -9.4716215 5.9525304 -6.6583576 4.4815407 6.7044606 -6.603529 2.070926 12.099642 4.1000953 -4.324974 6.637611 1.9018672 -10.51854 5.8634996 -5.331649 -2.0691216 -1.6202673 -8.205924 -0.9014057 -3.4131093 0.120396316 8.40249 -3.8432682 -5.3687167 -2.3128972 0.06957043 3.0315752 4.758323 0.8599599 6.0683103 3.57006 2.5434647 -1.503209 0.8309705 -2.2154977 2.2211056 2.3448217 -2.8201258 -3.394624 -2.2359698 10.436386 -6.6800075 -0.91700387 2.0401258 8.735669 1.8292819 5.5714993 6.364481 -3.9869742 -0.07352311 -3.6461751 -5.9219284 -6.2523413 -1.3519567 -0.08391989 -1.7164901 -0.423599 5.0879965 -3.1284223 3.399629 -1.4790246 0.1377094 -1.9339216 4.484017 2.588909 2.900383 -5.718883 -0.10263331 -4.416306 -1.7249635 -7.6911106 8.410264 9.234712 10.990473 0.5690125 -5.860708 2.0344987 3.0607705 -3.390498 -0.4576378 1.0505092 -1.9539243 10.961045 -3.6800358 -5.6226277 -7.2841105 -0.85477 3.1506832 0.083118826 2.627501 -0.2370685 -1.4717969 -7.192055 2.473801 -1.1404465 -7.4708805 -9.044086 -4.157623 2.8562713 0.3464973 0.20532247 -4.850123 1.2351214 1.6798912 -3.585591 -6.2521596 -8.685768 -3.2811322 5.5582714 -6.035575 3.9611924 1.6390934 0.8790008 9.819249 4.100198 -4.1815295 -6.772347 -0.29727182 11.477707 -8.07052 8.522536 6.254353 -0.56297255 1.7933449 8.078308 -1.3257778 -12.399215 3.388223 10.624816 1.6623503 -3.4108727 -7.8039136 2.3242433 7.191681 -4.2605247 -1.8622583 -1.2868493 6.8122287 12.860252 -7.979017 -3.401611 4.503204 -11.473913 1.9785602 12.329787 -5.9983373 -16.516304 4.4739413 -1.8807693 -2.616458 3.4773898 2.6305482 2.5003245 -11.621009 -1.9162902 -0.12182382 -8.578216 -4.37282 6.131702 -5.754476 14.053022 5.049204 -0.93170685 -4.6946363 -2.4327662 -3.490738 9.58256 -3.0279663 4.205498 -4.448696 6.6358733 -0.015921578 -6.405272 0.6337099 11.002844 -1.5899755 -4.4393973 -1.7127566 7.3652515 -0.98711526 -9.6365595 4.8273396 -2.690963 -0.33940876 13.426962 -2.291692 -0.444528 -3.9424422 -7.4164567 -2.6082826 3.4451294 -1.5605088 -0.37865856 -1.3548664 2.447607 -13.598783 2.7554107 3.6108267 -0.8256925 1.3942691 1.1537578 -4.014086 10.0291605 2.8798242 0.22778118 10.962222 3.501019 4.4094276 7.53334 2.486607 -2.8324242 2.7370274 -2.0040886 -3.591212 3.572812 -9.582696 -7.479628 -3.6351507 -11.741859 2.425644 8.978843 -6.120202 0.59167 -4.5158525 1.1784402 7.9845095 4.1903896 -4.0372005 -2.6397448 0.14347224 -2.606294 -0.07402374 2.77799 -1.9984322 2.159174 -9.412039 -4.955652 -2.4237578 0.6148483 -1.5048579 5.342607 0.43472093 -4.7201614 5.2807336 3.8108006 8.408577 6.622499 -1.50292 -5.750167 -0.58668375 7.1767797 -5.688469 1.8467886 -10.13169 -0.5510665 -5.079311 -9.738201 3.6615713 -8.175066 0.08356124 -2.0148175 3.6438565 1.6916444 6.63003 2.2491207 -1.0291266 3.7891247 11.687808 11.807873 -6.3222313 5.537885 8.20116 -0.77248156 -1.9348176 -11.241235 -8.17566 -6.6983113 8.508542 4.15504 -3.682224 5.5575247 -1.765836 4.821003 -1.7505001 3.121918 0.6198546 9.444059 -3.0938027 3.0388937 -5.858805 2.3152132 3.593912 0.48702145 3.9667432	1-allyl-4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1,2-dihydroquinoline-3-carboxamide is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-4-phenyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone.
135403797	-2.3830793 1.8115212 -2.3920035 -1.7853875 0.44918555 -6.0031404 -2.9586744 2.2923887 0.28957397 0.88983893 5.474733 -5.527784 0.7329 7.5569477 5.635609 0.8584227 5.0918016 0.49702114 -9.760831 3.0417318 -2.9946344 -5.0741343 1.5513026 -3.9049673 2.9829543 -1.6706036 -0.06383927 6.6657605 -2.2014492 -1.6206015 -1.0123708 -1.2900294 3.5303876 2.7742965 0.59818923 2.8585196 0.708453 0.92273504 0.98373544 -0.8783225 -0.9961817 0.82436967 -0.43790424 -5.5748005 0.90585697 -0.93675166 6.5122857 -2.976135 1.433998 5.531519 4.419897 0.77939653 2.0734627 3.211316 -2.545147 1.8364813 -6.001486 -3.317968 -2.9032383 -1.5762475 -1.9379879 -1.6296197 -0.7196406 0.48226893 -1.5992955 -0.8869028 0.9447488 2.490023 -1.9988875 4.765871 2.5627892 -1.3916072 -0.22657327 0.9808719 -2.0930111 -4.3459907 -4.177931 6.8951807 6.424426 5.6833305 0.9916711 -3.9583216 -0.6889931 -0.56109744 -0.17148688 -1.0271304 -0.43550882 -2.4411492 6.8495803 -2.7799494 -0.8069536 -5.3010693 -0.7942628 0.586767 1.4805756 1.8462453 1.2728592 0.39970958 -5.1256924 0.008762978 -0.48919505 -5.5347905 -6.4653506 -1.4028789 4.7270045 0.52426344 -0.6352967 -2.7904925 1.6510364 -3.1906805 -3.7982662 -1.670204 -1.5397369 -0.15104389 5.659247 -3.322759 0.81452686 -2.169436 1.7275677 5.886119 2.2906945 0.32880068 -5.1190295 -2.3922246 6.145708 -3.7831814 3.1430235 3.9890697 -3.6207945 1.582611 2.0197275 1.3872081 -6.1750894 -0.77302414 7.73301 4.47208 -1.6118202 -3.8115244 2.419598 6.1660595 -2.4407434 -2.13852 -1.6412582 4.8110538 7.456867 -4.0435834 -1.4021304 0.26170966 -4.8679547 0.23705505 7.309348 -2.778231 -12.180586 2.2957826 -3.4772 2.5567982 4.8727417 0.7848699 -1.3225193 -5.839429 -1.9663575 0.6322605 -1.4539129 -2.6568487 6.199168 -3.519334 9.689798 3.2722983 -1.8706477 -5.04989 -0.89801574 0.9217242 5.0645084 -1.9045739 1.2114375 -0.6886853 2.7729938 0.011170171 -3.8786337 2.7987752 4.1514626 -2.456035 -7.445241 -2.307317 3.3686268 -2.4513721 -4.429821 2.46502 -1.3228472 1.6843009 4.6047077 -0.17832759 0.92099345 0.10937072 -6.212487 0.115207486 3.4505014 -2.0519066 -1.9757065 -1.8142768 1.4438814 -7.957093 2.6652114 2.8745532 -0.81355494 -0.47477493 0.21471806 -1.8891888 4.5878253 1.8132861 -1.3415111 5.1528606 -0.61686355 0.06259141 2.9856358 0.1126097 -1.666906 3.1520677 -1.0600151 -3.4836755 1.3245085 -5.7995243 -3.489137 -0.8135252 -4.522091 -1.5482851 5.199125 -1.4964647 1.2164009 -4.433267 3.7203226 6.1120925 1.1254491 -0.43726575 -3.9536152 0.07585799 -2.3888488 0.31906396 0.8425989 -3.1758432 0.054004863 -4.78422 -3.6656 0.029010115 2.1760724 -1.0481939 2.0590205 -0.26520976 -1.307179 2.3525622 1.4240295 4.7307396 1.8813654 0.4906955 -3.286048 -0.9461137 1.8984052 -5.9378595 1.5044634 -3.2437108 -0.35812703 -4.820456 -4.1251245 3.1550183 -5.2514725 0.22017092 0.19949372 1.3221579 1.165352 4.063717 4.421787 -1.8211964 -0.15664011 8.777785 6.209133 -1.2909192 4.1760907 4.017768 1.8385324 -1.5109456 -7.0686994 -5.420008 -4.3562074 4.136934 4.7490726 -5.3678155 2.7040358 -0.47604126 5.3907337 1.6703994 0.6794902 0.53194475 5.4949017 -0.6978354 1.1329194 -3.9092867 2.8809564 -2.0127678 2.7716744 1.9358449	Purpurogallin is a cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6. It has a role as an antibacterial agent, an antioxidant, an EC 1.17.3.2 (xanthine oxidase) inhibitor and a protective agent. It is a tetrol, a cyclic ketone and a member of phenols. It derives from a hydride of a 5H-benzocycloheptene.
91825696	-4.8154345 5.0669074 2.0314598 -0.4848215 0.7613245 -21.009378 2.5753047 0.31826568 10.9957 5.50646 2.3739374 -5.632071 -8.139543 3.727788 5.852844 -3.9478 3.6688972 -9.394217 -22.895868 11.2298765 -7.447646 -15.985339 -10.844254 -5.7940373 -6.8611445 0.5577984 3.3943126 6.9888687 -0.94178015 -6.7465796 1.452154 -2.4617658 2.5692992 10.1681 13.650214 2.875455 -5.852282 11.043819 2.6945498 -0.14414139 -8.899172 5.834406 -0.16998991 2.1592534 -5.092215 -0.4878299 0.9126194 5.584515 -2.476643 20.952204 7.5479717 -1.5535109 11.467607 4.705796 14.069982 0.9000372 -5.1274257 10.710993 -3.688315 -3.884815 6.673659 -6.4831514 2.169526 4.6912227 -9.266919 1.8910639 6.3520594 3.2080734 0.83699787 -5.522404 2.7196374 2.975189 -11.4185295 3.0187337 -1.4751244 -7.2950597 -18.72889 11.160614 2.0855718 4.436283 -9.436768 -8.268251 -6.507287 4.342677 5.549666 -4.039186 5.734485 3.4757552 9.541421 -2.1676102 -1.9514704 0.4689715 -1.2920089 6.850745 -2.6096866 -2.883639 11.924021 0.10268002 -0.64251226 -2.5219798 7.076881 -0.14887673 -14.841082 -0.06313315 7.436666 2.4556153 -3.8377333 -0.8479113 2.2563453 6.5562916 -11.289861 4.9635124 2.1844327 -1.9438679 13.033596 -8.030263 -2.5626533 7.2657385 8.091005 10.438039 9.135763 2.8475728 -10.728225 -6.153993 9.156266 -17.263014 18.373058 7.6461306 -10.782535 9.210758 1.5070336 4.9066324 -13.398746 18.101788 18.6873 2.834783 5.797065 -4.128569 17.371284 13.317065 -7.4168124 -1.0550952 2.2802265 4.5296946 22.844267 -8.890856 -7.942017 16.782152 -11.120739 0.5256358 8.066653 1.8982347 -7.738515 3.3333638 1.4930514 4.451887 17.49287 8.6656475 19.887972 -3.69846 -18.322739 0.35336876 -11.2848625 0.29446873 5.515126 -3.6715555 25.377825 8.148781 -13.410561 -0.4967029 9.652463 11.689059 9.461972 -1.0029774 -3.4488256 0.37577647 16.743402 15.722821 -3.6497705 -3.257669 -9.149232 4.597799 -9.990206 1.3563411 1.9846104 -0.8009725 1.42279 -6.4247713 4.198029 -0.046138264 8.409245 6.2384768 4.9025164 6.6493235 0.96700877 4.7714624 4.2586927 1.9703923 1.6723788 1.7852163 -2.590867 -5.0875406 6.725115 13.72457 4.8568544 0.605062 -0.38898385 0.6473412 0.22415087 8.162413 0.46069837 -2.7705789 -6.4521456 -2.5017655 -3.1438706 8.757318 -2.7141058 -1.957532 3.876608 -4.670398 -2.970582 1.7056252 -4.7427864 9.795794 -4.314424 -9.185995 -8.888243 5.911181 3.3804808 6.730139 -0.6318433 4.5037265 0.9987156 1.1895194 -1.7485633 1.9287624 9.846378 -0.98725826 -15.274157 -6.5769215 -1.8228478 -0.24116424 -0.24367902 -3.0430074 6.1117144 1.8518151 4.1910515 -7.914723 -4.288708 -2.2737184 3.482365 4.648361 -4.44591 5.526961 2.730665 6.9028416 0.85830766 -13.451431 -5.0735073 2.6421576 -4.3835855 -7.0394173 2.6498518 -1.6535597 1.5474784 -4.876712 6.164073 7.3245387 9.880503 -1.6245433 1.1693103 -0.91666347 2.3443918 4.123611 15.2801075 11.874175 -2.3663936 -6.9338546 8.949914 5.5983872 -2.9971972 -1.7990837 2.804841 3.040699 11.612047 -10.50106 -2.7505395 -2.9122016 13.178465 3.629315 9.755281 -8.96166 17.902319 -3.0792956 3.155069 -16.008799 -3.7567825 -2.936345 10.184213 4.8478928	Beta-D-GalpNAc-(1->4)-D-GlcpNAc6S is an amino disaccharide comprising N-acetyl-beta-D-galactosamine and N-acetyl-6-O-sulfo-D-glucosamine residues linked (1->4). It is an amino disaccharide, an oligosaccharide sulfate, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
98497	0.8158174 1.4682074 -1.9712017 -0.4496184 -2.2934577 -0.2154645 -2.3920016 1.9507656 -0.3899059 4.8019233 3.9131126 -2.9886487 0.07413855 5.7390003 2.2062895 -1.3047305 5.0255184 -0.4363535 -4.458406 0.90125144 -0.8867414 -4.8787193 -3.151048 0.08269352 -2.5487103 2.0564036 0.32767427 6.4847484 -0.6033962 -4.429911 -0.22599164 -0.72935325 -1.0855588 2.9016602 4.6394267 1.7291708 -0.079691164 2.5370994 -3.0908122 0.030890882 -0.90345776 0.5528544 5.2364326 -2.0378687 -2.0883286 -0.13837358 1.4835038 -0.89578176 0.11152835 2.0756476 2.6072474 -3.043185 3.4247556 0.077421084 0.9820791 2.3236766 -0.956332 0.5288377 -0.8178152 0.059116982 2.704938 -1.73081 -1.3426125 4.3559074 -2.4326546 -1.4973518 1.1451002 2.7726161 0.65682817 -2.6745906 -0.7498318 0.7048502 -3.1795547 -0.87316954 1.4055704 -0.80297685 -0.08425454 2.413171 1.7240056 2.512415 -0.99089396 -0.4639871 1.1674783 3.2894356 0.121946394 -1.09074 0.69308627 -2.5068758 2.7536595 -2.6383815 -0.10359743 1.6213053 0.9982964 -0.0041079745 -0.6664436 1.7787988 -0.13323551 1.474751 -1.75334 -1.7290686 -0.2577743 -4.446679 -2.0921307 0.47883278 1.0103503 1.6616471 -1.3079203 -3.5098138 -0.04937922 2.1315033 -3.6575096 1.0090826 -2.303024 -1.9328638 1.340272 -1.3600397 0.95704097 -0.28286165 1.3504776 4.211374 2.234774 1.313577 0.5630543 -0.40179446 3.0560358 -6.1537886 4.177853 0.21424739 -1.5689597 3.9464772 2.725816 -0.32464346 -2.876115 -0.0121974815 3.0563242 1.3059546 1.5668489 1.3397769 4.071879 4.6403327 -1.6556101 -0.61558616 -0.64960605 1.9612654 1.4617885 -3.4897377 -2.1554158 2.1126208 -3.6011698 -0.62406266 -0.9323393 -2.1360607 -5.053463 -0.09194854 0.98410356 -1.2361497 1.6378717 1.7730703 3.1798675 -3.007338 -2.5990515 2.4214575 -1.3357725 -2.166391 -1.6699474 0.25116897 1.3784434 2.700447 -3.0340793 -1.3747603 0.87081325 2.6608942 -0.24118996 0.99675155 -0.86460406 -1.644665 -0.41385126 2.5432944 -0.3690071 0.19501564 -0.10630031 1.6605062 -2.5759943 -1.148021 1.9016182 -0.94999427 -3.87357 1.6967529 0.47378296 0.5102133 2.834354 2.5753908 0.5596632 -1.1789116 1.1826923 0.3706668 2.0495992 -0.34606218 1.0232943 1.3974991 0.15642843 -1.7059761 2.3623064 3.4615617 0.13591167 1.2616236 1.9360278 -0.7783489 1.783975 1.3242064 0.13603407 1.8927706 -0.31015554 -3.7693174 1.1944305 -1.1783514 1.1938837 -0.08811869 -0.3033861 -0.794353 1.3746777 -0.6392926 -2.5006735 0.0594002 -1.2892911 -1.8744524 -0.6156499 -0.15769538 -0.17854722 1.1138798 0.35103276 0.7191298 0.7551714 -3.0339866 0.92370075 0.78412485 2.1897364 -1.7719351 -0.636529 -4.31037 -1.5111274 0.3791188 -1.7269946 0.076780275 -2.317031 -0.46980745 -0.29698065 2.6692626 -1.5161742 -1.0317103 1.3674567 1.7757347 -0.5942896 0.8141825 0.476731 1.3128122 3.4982212 -1.573339 0.33909145 -0.87831205 -1.8090196 -0.46915588 -3.4417808 -1.0605755 -2.6227117 -0.33776724 2.4214675 -0.49221066 1.6846623 -0.75765085 -0.55873466 -0.8119465 -0.7198191 3.4365983 0.6879757 -1.4519064 0.6265599 2.4195483 0.61475146 -2.5205402 -5.3581944 -0.07748334 -1.0479505 0.6467144 1.1223462 -1.7995353 -3.0303345 1.0098289 3.9627073 2.7897265 1.402554 -0.06798634 4.696643 1.3333248 -2.0639403 -3.454601 1.2460048 0.05123138 0.7522856 2.1403847	Alpha-campholenaldehyde is an aldehyde that is acetaldehyde in which one of the methyl hydrogens is substituted by a 2,2,3-trimethylcyclopent-3-en-1-yl group. It is a constituent of the essential oil extracted from Angasomyrtus salina. It has a role as a fragrance and a plant metabolite. It is a monocyclic compound and an alpha-CH2-containing aldehyde. It derives from an acetaldehyde. It derives from a hydride of a cyclopentene.
91666430	8.559064 15.09886 6.681612 -18.01279 5.1104603 -12.494039 -8.02658 15.287751 -12.525197 11.184949 17.791998 -17.334988 6.3093624 -8.040198 -2.8422081 -12.290875 0.61466646 15.410346 -24.41726 0.026593547 -13.297357 -9.43141 -0.11013211 -31.276108 -9.07382 17.829523 2.534333 23.519958 -16.358511 -16.353706 1.0090225 -13.132288 -4.363819 15.3655815 20.634287 14.92536 -9.470948 34.593185 -4.937924 17.204653 -6.240045 -20.728918 -2.7630665 -9.243042 -26.100365 1.4670902 -3.8531277 7.6656713 -3.8800826 13.781675 20.941336 9.436974 16.212421 14.100004 13.065061 -19.207102 3.0919611 -3.8712697 -0.9004117 -9.623158 -3.0212228 -25.226305 3.1857753 30.749054 13.689715 2.2878072 1.3075545 -5.080602 12.886052 -5.87887 0.71854824 -2.1359031 -14.633802 14.345875 -5.7360163 2.7945764 -6.7859545 15.560539 5.5014205 4.9133787 -16.618221 -5.023671 0.2226649 16.982405 4.695207 -0.49573463 8.327113 9.394092 31.087765 -16.95526 5.895843 15.549317 16.353403 -2.289042 -1.4755877 -2.897676 8.102505 -2.4823465 15.046298 16.741701 14.1909895 12.385895 -13.059448 -1.9874636 -23.264091 11.265682 4.71043 -1.0147579 9.4507265 25.252151 -13.589032 10.367177 -23.249893 -3.7776537 3.7752514 1.8453137 -7.4510636 9.090113 14.932086 22.608627 30.98764 6.5151963 -14.598974 -1.3892044 12.877712 -40.96156 21.767263 29.33011 2.5736432 21.6962 29.506523 -17.376703 -11.623803 13.059556 20.028757 -6.62458 10.907078 7.243334 34.89775 3.6383345 -14.556028 1.6568246 -0.07846695 12.762778 27.932898 -39.661644 -10.136002 29.437387 -23.178251 3.220773 7.557999 0.70930225 -18.952005 6.131953 -12.230053 9.0366335 15.2583885 27.963898 38.870403 -5.224303 -28.808926 6.4978013 -15.88172 -18.313946 21.139313 -0.3652964 15.296127 24.238783 -16.86048 18.212933 12.037092 22.571714 -3.0061226 3.2086446 -6.508411 -2.8516119 35.69826 13.280852 -27.122095 -30.263405 3.8395567 4.4567184 -12.030518 3.6308272 17.94413 11.944652 -4.8718195 1.7657362 12.243919 20.493258 5.4116592 34.512314 -4.8908234 -2.2380252 -1.7531798 3.3231106 6.493248 16.25685 10.604738 4.555415 -18.926558 -3.0434422 9.983337 11.020434 4.804341 -16.187664 2.42956 0.7022636 2.2604804 4.7809 -12.222756 -2.0436478 12.916086 -23.43257 1.1158061 -2.6026514 -15.173638 -5.5776935 24.81448 -7.1158814 -8.944708 17.722685 -15.524193 12.811118 -45.00737 5.790014 -13.484633 1.3485335 -15.111192 15.683468 2.7735121 6.9083405 -13.78553 -14.902781 3.9415116 2.6289346 30.86418 -1.9328105 -11.936982 -0.5383985 -0.7315806 -4.902541 8.611774 -8.287615 8.524134 7.5708275 5.569147 -5.518557 -8.947187 21.481314 17.063862 -2.4021108 -1.5631161 2.4966812 4.0204234 -7.1755667 17.432594 -19.481071 -16.3354 -11.731224 6.72372 -15.226544 -2.5970583 -11.81294 16.749186 -0.7913387 2.5649374 -12.934433 19.826107 -10.177688 -13.037304 -7.599644 7.0623918 4.6366396 4.6847215 29.557453 -9.79578 -13.232505 18.208326 -9.159466 -11.517622 -0.95792395 -10.342346 -5.378128 22.763716 11.028612 5.3879585 -7.3248086 16.384747 12.818425 22.421501 5.989068 15.240012 -1.7706349 12.020099 -16.24072 11.346478 1.594086 9.511577 13.678088	N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as lauroyl (dodecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
24899660	-3.1114304 8.583091 -7.7016044 -1.7256563 -0.7397253 -8.28452 -8.975008 3.227212 2.6622877 1.3145139 8.471314 -10.772165 -1.0959957 19.851702 7.7983475 -0.91842973 12.884756 2.0818276 -22.301752 8.560723 -4.9610267 -9.826938 -2.0231302 -6.419647 -1.2352482 -2.3701878 0.040112443 13.115416 -4.0179424 -7.189797 -0.12504868 -1.2684362 6.5212455 9.156591 6.3377695 3.8721492 0.14720508 3.5614195 -1.5561011 -4.2522845 -0.65061677 5.8422084 0.32041308 -9.245238 0.23551714 -3.1356227 10.637583 -4.1527047 2.3746781 7.4553256 10.015732 -4.209227 6.7562017 6.7252636 -2.1252146 1.7781273 -8.796201 -6.26114 -8.863472 -4.275048 0.112813145 -0.98280966 -0.6851218 7.062491 -6.122432 -1.5439067 1.9646242 8.223072 -2.265545 3.6189158 0.6814371 0.72175884 -5.0975823 -0.032235257 -1.9099013 -6.136972 -9.351078 14.230359 14.387004 15.359732 -1.1829433 -7.6237655 0.36968726 5.341772 -1.9800321 -3.681904 1.8151137 -5.3832884 14.2117405 -7.323393 -2.1735585 -5.614793 -0.8712711 1.7291324 0.19259423 7.060682 2.205927 1.1765752 -6.2512174 -1.0631989 -0.9098275 -11.631401 -13.967428 -1.4885154 12.511674 1.8486674 1.5569785 -8.681606 -1.5818762 2.6133826 -6.597751 -3.593927 -3.4466765 -2.8641844 15.588609 -8.781168 3.1087303 -1.5831404 6.9457736 11.21934 5.9452553 -0.8160755 -12.205451 -2.7132456 13.894138 -12.636335 13.841479 7.0820737 -5.0640526 8.907511 5.76615 2.414151 -15.40242 6.0055203 19.009748 5.3342514 0.74998045 -5.108445 5.8840013 16.704607 -4.415764 -5.7551847 -2.8291802 7.397893 14.615828 -5.026772 -5.401631 7.1176043 -11.801096 0.018231947 11.542271 -2.243751 -25.076315 4.1804733 -3.3591864 -0.50522244 11.807742 4.023855 0.5166748 -11.716139 -6.8769417 -0.101575986 -10.546506 -3.8461657 8.78789 -8.576056 20.823437 8.706181 -9.0271225 -9.808893 -1.443129 1.8363439 11.526036 -4.7995343 1.8368462 -3.4857647 4.5237327 4.617566 -3.429643 6.1851506 5.748909 -2.9371364 -8.579177 -4.077819 6.711133 -7.7113943 -8.455926 5.716025 1.0672576 1.1298681 9.764552 -0.8887952 0.111156434 -0.5670682 -7.307872 -0.6142123 4.541346 -6.2401705 -1.7034047 -0.42420298 5.8399944 -11.778836 3.1258879 6.758591 1.0661981 3.4032881 1.938613 -5.516805 10.058925 4.064272 -0.13971776 10.239911 -1.8218918 0.68310976 5.8613825 2.7175343 1.0116376 6.4420056 -4.2030478 -4.864832 3.2229111 -17.63869 -6.3166323 -4.0294714 -9.631247 -4.7082644 8.054357 -6.772322 4.1488266 -5.8702536 4.171981 11.002749 3.6141982 -1.1596661 -5.5296535 -1.0728285 -1.2202764 1.5479859 1.6949928 -6.07302 1.2946717 -11.335054 -7.6965766 -0.3665109 2.0631776 -3.7209241 5.333236 1.445601 -3.4282703 1.2485789 5.827146 7.0169563 5.4884353 1.2229218 -5.8587365 1.5258002 4.366209 -11.985405 1.8040049 -7.7051654 -1.6577 -6.902841 -11.634552 5.1946497 -11.493576 0.03392525 -1.4532201 1.4383161 2.9453936 7.67437 8.318645 -5.186658 -0.69693136 14.676257 16.111475 -3.8403547 8.256439 5.938696 1.2129959 -2.964561 -15.018961 -12.569202 -9.497408 10.649862 8.452414 -10.58356 0.35660592 -0.34552607 10.663692 1.2706459 0.51010627 -2.095124 18.528856 -4.72793 1.7900962 -9.483288 3.8389888 -1.3367946 3.518522 6.154141	7-oxo-3,8,9-trihydroxy staurosporine is a indolocarbazole alkaloid that is staurosporine substituted by hydroxy groups at positions 3, 8 and 9 and an oxo group at position 7. Isolated from Cystodytes solitus, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an indolocarbazole, an indolocarbazole alkaloid, an organic heterooctacyclic compound and a polyphenol. It derives from a staurosporine.
5280506	3.3856578 8.523046 -0.2626798 -4.2818856 -1.1845187 -7.6609573 -4.3563695 2.774074 -3.8266025 6.1001196 5.0959797 -5.815915 -0.5283135 4.3920436 1.432828 -0.08855244 5.567342 1.7863429 -13.184917 5.1250772 -4.395509 -7.474618 -2.6300614 -8.9644375 -5.903628 6.6610103 3.688279 11.2127905 -2.3316197 -5.3383636 0.028531522 -4.2138996 -0.99544334 7.486465 12.558398 4.9750357 -1.6889894 8.397599 -3.1986525 2.9723146 -3.2019215 -4.181058 1.8755 0.3373303 -8.227482 0.750822 -0.3605662 3.0455153 -1.0887339 7.1619053 6.271824 1.2969028 6.990364 3.6116118 4.052835 -3.265459 -0.1714559 2.6378596 0.1487594 -4.1094112 1.7379258 -8.772302 1.1603163 11.349605 0.7711631 -2.3218126 1.7988931 0.8738037 2.5823343 -7.9035597 2.2262545 2.3114545 -6.475306 2.3775823 0.5619448 0.15246148 -5.744534 8.336089 2.7684383 1.3481462 -5.60788 -2.6849046 2.3285394 7.3238945 2.2354736 -3.581116 1.2680681 -0.3130285 9.470635 -6.075459 2.3796039 2.4452386 5.564724 -1.295718 -1.3051349 1.3126454 -0.3723146 -0.28428906 0.7607899 -0.38054204 4.8108215 0.19437596 -6.7052193 -3.0056672 -0.29531452 5.329566 -3.729701 1.8325789 1.825439 7.419312 -6.6219497 0.013604898 -5.7203097 -3.1023738 2.8725762 -3.1303926 -4.1843376 6.662823 6.225439 7.4297543 9.123215 2.3008757 -2.9909132 -0.12991372 6.2639284 -14.64951 8.51539 9.955352 -7.294026 6.7784877 7.6261587 -2.2243903 -6.9348793 3.346196 9.808681 -2.2561598 3.7509418 1.5580778 11.893525 4.462724 -2.8387077 0.7074306 1.7737626 6.0505877 9.329337 -10.549005 -5.0762076 9.211471 -8.09479 1.4462878 1.4640317 -0.5006453 -10.421956 2.4695985 -2.0219464 1.3899494 6.2818656 8.88793 13.088865 -4.373439 -12.934912 3.2905576 -2.9579525 -4.887344 3.2851286 -0.6532534 8.9651165 8.109645 -5.9549494 3.5844169 0.93125737 8.550051 0.83506656 1.3404105 -1.6553712 0.9146096 11.281713 6.5477285 -6.036301 -4.2317986 0.29628325 1.1548741 -8.625556 1.5401295 6.55644 2.1249723 -2.0922334 -4.4745708 4.358344 5.979906 4.659983 9.997879 0.63619584 -2.5259676 1.374105 6.446709 5.14559 4.2693434 4.873862 2.3880017 0.5903536 0.76537967 3.2596188 2.9423146 3.7342873 -3.2797382 0.43571755 -4.104529 2.2423186 0.31516832 0.99144655 1.9414458 2.5723016 -7.9701715 2.4120343 0.17686093 -1.6354468 -5.090523 4.242875 -4.996624 -1.4932829 3.652314 -3.6015632 6.1599317 -12.089826 -0.23917803 -8.147887 2.2021508 -3.34382 4.202272 4.2124844 0.06689957 -0.503579 -2.1523573 1.0146195 -0.82372665 9.371541 -1.1789477 -6.680443 -5.8942933 -3.136116 -2.1134942 0.57035565 -1.6033121 4.045784 2.2840047 -2.1480713 -1.4600188 -4.232484 3.9866178 8.054948 1.2037567 -3.1304104 4.129409 4.148426 -2.3062232 8.525433 -5.2272415 -8.111443 -2.0171819 1.0009059 -4.7039375 -3.0499897 -2.9598985 2.0199327 1.60683 6.6534185 -4.432012 7.6642585 -2.4095855 -3.8363018 -0.51929605 0.24442029 0.38442802 3.492451 9.930663 -1.6520752 -2.882633 4.3249006 -3.9223452 -5.365506 1.8415127 -0.21112707 0.36482412 6.11447 0.037200443 -2.642301 -2.9975562 7.8118477 4.7376947 3.6111736 -2.0526402 9.521206 -1.9876246 0.82649034 -7.8356814 3.2510302 -0.6345425 4.088731 3.6559038	Prostaglandin F2beta is a prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is the 9beta-hydroxy epimer of prostaglandin F2alpha. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin F2beta(1-).
389	-0.23412931 1.6985017 -1.4653107 -1.6919899 1.2100797 -3.3394887 -0.62253445 2.6521573 -1.4606409 0.6609137 0.6290179 -4.2232375 -0.74786675 -1.0910083 -2.2993252 -0.76929665 -1.1118845 -0.17866889 -4.624423 1.5544118 -2.5847855 -2.7361803 -1.869045 -3.286682 -0.47372407 1.8495883 -0.38337123 0.792881 -1.544748 -2.6498165 0.37233567 -0.8304328 1.3215911 2.5601826 1.6527668 1.6996487 -2.086375 2.694472 0.2777487 3.0142422 -1.0753636 -0.75136846 -1.0573293 -0.20783436 -4.045839 0.7763274 -1.290042 1.7997028 -1.1683053 2.326141 0.6457083 0.69904304 -0.009992167 1.4106555 1.0351261 -0.5690993 1.3763527 -0.34279895 0.086512044 -2.4352412 -1.4380708 -2.071699 3.6742313 3.5396972 -1.7168771 1.8972874 1.3217839 1.3762773 -0.618273 1.2864444 0.97506094 1.8505713 -2.7661254 0.31974545 -1.7344831 -0.39482808 -1.0023375 1.5143684 0.60861343 2.7889013 -3.3451223 -1.2774522 -0.4172215 2.7734535 1.5964829 -1.6427611 0.4159499 2.0342546 3.2471476 -0.2393206 -0.7292351 0.79333436 -0.7563836 1.2890748 -1.0738425 0.42955187 -0.045338742 -0.97284925 -0.40373826 1.7692982 1.7590817 1.8151599 -1.2023782 -1.1745424 -0.8344307 -0.62427384 0.16967472 0.6469844 -0.038023613 1.3292996 -1.5332258 -0.65091026 -2.63258 -0.17238101 0.73783743 -1.4703379 1.3199089 1.3606393 1.7039992 2.7697015 1.1070601 0.92181665 -3.7854173 -0.1554429 -0.2104243 -2.0885744 3.1361606 3.5263093 -0.69440675 0.20945662 4.049052 -0.27616122 -1.1272507 2.1810575 2.9451873 -0.45020062 -0.60274017 0.8299783 5.6192017 -0.27624854 -0.8657564 0.36054695 0.8984047 2.3878553 4.2146835 -4.187995 -2.8438704 4.024714 -3.1289167 1.216133 1.8183365 -0.007822707 -1.9398135 1.0872136 -0.9109592 1.9919305 4.41015 2.6355417 2.701404 -0.4365797 -2.66195 0.05866138 -1.6937058 -2.3236487 0.8388078 -2.3634596 4.577518 1.9136139 -0.8475971 0.42619148 0.08963227 1.8043586 1.0419127 -0.50454605 -0.14158964 -1.1308016 5.7138104 2.2656765 -4.2159004 -5.0035105 1.8803809 -1.2541753 -2.7948623 -0.714124 3.7402904 2.6192093 -0.4889506 -1.0296867 2.2308197 1.728413 3.3383024 3.2442086 0.59132576 -2.039895 -1.6676503 1.4602189 -0.024658367 1.9417275 1.1732608 -1.2148131 -3.178284 -1.2250243 1.1245573 1.0320803 0.59248036 -1.0909137 0.9318355 0.38184062 1.2885653 1.0702592 0.02881076 0.74941444 0.08153231 -0.9890478 0.9896548 0.66955113 -2.3535154 -0.71152705 2.1974924 -0.3194578 -1.055362 1.2121961 -1.5542268 2.2899623 -5.575789 -0.47052932 -3.1218767 0.3013689 -2.6032658 2.1183789 -0.23628706 2.233048 -2.747781 -1.1162688 0.5263339 1.326951 2.852623 -0.11331164 -0.22105426 -0.56203616 -0.080860615 0.00835751 0.36200532 0.87772167 1.0213338 -1.592597 -0.2665205 -0.90008056 -1.2441123 0.88997746 2.7930608 0.72401273 -1.0829155 1.6479311 -0.7154294 0.053778637 2.368645 -4.0429783 0.32118213 0.14071608 0.18290135 -2.4783149 -0.10555227 -0.61245626 2.363579 -0.12966147 2.9109576 0.16386175 2.3820448 -1.1504307 -2.1044283 0.60177183 1.6232443 0.93768644 2.512467 1.107684 -0.8301065 -1.2174844 -0.32288787 -0.8800725 -2.1105611 -2.0548751 0.16778563 -0.46789247 3.4448466 -1.7455143 0.80073714 0.72794664 1.5898379 -0.18457702 4.0989814 -1.2369407 2.419506 -1.2665403 -0.35218853 -3.7260041 0.88722676 0.49044627 1.3588705 2.0752316	Ornithine is an alpha-amino acid that is pentanoic acid bearing two amino substituents at positions 2 and 5. It has a role as a human metabolite, a Daphnia magna metabolite, an algal metabolite and an Escherichia coli metabolite. It is a conjugate base of an ornithinium(1+). It is a conjugate acid of an ornithinate.
169676	-2.2751598 2.8001587 -0.2659876 -4.2353053 0.7173325 -6.7723713 -5.0594554 2.490134 -3.1519673 1.6958839 5.617026 -6.387153 2.0108209 7.5316696 5.203964 -1.4614838 3.696093 1.2381341 -8.598391 4.156991 -3.3872163 -3.8457816 0.9086307 -6.9631114 1.1671854 -0.42953706 0.2030716 7.4766073 -2.915388 -3.0260751 -1.156137 -2.4191003 2.6648092 3.3217454 -0.5685734 4.2603774 1.7297235 2.9393494 0.40546927 0.27625856 -3.019353 1.3136247 1.1252027 -5.551006 -1.3033967 -2.9298053 6.3914657 -3.2250524 0.6140621 5.5363646 5.9837623 0.3750894 2.6715746 3.2304783 -2.297246 0.45280525 -4.6237493 -4.354618 -3.3615708 -0.9243077 -2.2933555 -2.532903 -1.4645619 2.8384662 0.12668669 -0.5463991 -0.15738663 0.010812111 -0.2319093 4.2251964 2.0791714 1.4597199 -2.1896238 1.6843398 -2.5763578 -3.425182 -5.3788915 6.9084797 5.0120373 6.8599443 1.2085298 -3.8219504 -0.0028997064 0.035005383 0.09875174 -1.7748228 0.0653449 -2.7743082 8.335017 -1.648516 -1.3649862 -3.9155803 0.7649924 1.0942824 2.0730908 1.4763391 0.97335845 0.4647429 -5.2793765 -0.28579065 -0.15226105 -4.369759 -5.7589483 -2.8863206 1.9250076 1.7260302 0.07200683 -5.541413 2.0265846 0.2578753 -2.3463962 -3.7146044 -5.2691855 -0.6930165 5.0584645 -3.3467946 3.693174 0.2745329 0.43763137 5.3144336 2.987636 -0.28537583 -4.3461084 -1.216791 6.978744 -7.1081815 4.337696 5.2359314 -1.3917007 0.90350276 4.755069 0.29205257 -7.3553195 0.66737986 7.138067 4.32608 -2.949646 -3.1404712 4.258912 4.9401507 -4.0337114 -0.35081598 -1.9084543 3.3181617 9.459246 -8.261088 -1.3207521 0.37237167 -5.6394243 3.0246248 8.270269 -3.8312006 -12.115808 2.1213973 -2.8553884 2.4714854 5.180454 1.2024902 1.9502535 -7.093561 -4.4151587 0.2804818 -1.5382817 -3.471897 6.8633165 -3.0196147 9.586056 4.5076056 -3.1704412 -3.0345736 0.2000023 1.0691586 5.589058 -0.43866035 2.3018627 -2.8428695 5.000342 1.2143551 -6.3778524 -0.55617696 7.0717807 -1.2875493 -7.339037 -2.0921504 4.689992 -0.7719302 -6.507106 3.4739943 -1.7007442 2.5586095 5.2406335 -0.15151745 0.42618972 -1.8650606 -6.004107 -1.3052888 3.3879972 -0.46867454 -0.24432652 -1.1726038 -0.38373202 -7.502609 2.2493298 2.6514962 -1.4515532 -1.292138 -0.10384491 -0.8790317 4.947076 3.1067772 -1.5163329 5.5913944 1.1158458 -0.8749015 3.9437184 -0.19644749 -3.7320251 3.052994 1.1883407 -3.1485515 2.8878765 -5.2487445 -5.8082666 -0.62535363 -8.060566 0.29823083 5.588691 -0.956243 -0.32950675 -3.870923 3.5121317 7.9992456 0.48868263 -3.1007025 -2.2749798 0.683318 -1.3125286 -0.0020186752 0.553837 -1.5239995 0.29286554 -3.291138 -3.0108423 -0.4562527 0.86436903 -2.57859 2.399116 -0.599989 -2.8322759 2.3722816 1.4998423 5.9846044 2.9565482 -0.5742361 -3.8119695 -0.8188803 2.8048315 -5.1105075 0.82558125 -5.4139013 -0.59914863 -5.2496743 -4.839816 2.370539 -4.995129 -0.10641745 -1.1307708 1.3146365 1.1106234 3.5717556 1.7087584 -2.6975245 1.8864899 8.604303 7.7403946 -2.6922116 2.6639223 4.3034363 1.2104332 -0.9108776 -7.38056 -5.6347313 -5.321897 4.7703443 5.5598793 -3.0130787 5.0954685 -0.52792794 5.443599 -0.37651464 2.465818 1.4975582 5.3226547 -1.7187 1.9663552 -4.0449314 2.3463843 -1.6533194 1.9063419 4.991721	2',6'-dihydroxy-4'-methoxydihydrochalcone is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 2' and 6' and a methoxy group at position 4' respectively. It has a role as an antiplasmodial drug and a radical scavenger. It is a member of dihydrochalcones, a polyphenol and a monomethoxybenzene. It derives from a dihydrochalcone.
439183	0.6630373 5.531846 -0.46117216 -0.45396808 -0.30978 -5.8075233 1.0841203 2.943082 0.91019815 1.6809084 2.6082246 -2.7892067 -0.22510543 1.0923365 -0.114989646 -0.44118842 0.9946028 0.10976574 -6.77662 3.948869 -3.6406612 -4.613385 -3.243487 -2.46724 -3.6389284 0.7619389 0.58560437 2.0188582 -1.6252578 -2.2319262 -0.6496503 -0.31291127 0.66439867 2.7685716 3.312382 2.7339363 0.33427244 3.1384418 -0.5328251 0.97291535 -2.4590578 1.2730716 -1.5278841 -2.1055295 -4.027427 1.1282557 1.3757395 0.38228345 -1.2145382 1.5804176 3.8127828 0.87856597 1.4422324 2.3462076 3.7820692 -0.4042483 -0.24249206 0.767597 -1.6349714 -2.6532454 0.47413173 -3.2917914 3.426243 4.803098 -1.5353593 1.3223767 1.7321646 -0.30117828 1.8234806 1.0125232 1.0016359 2.9018638 -3.884506 1.3126218 -0.3550797 0.020892248 -3.3949075 1.8256372 0.4637435 1.9215258 -1.3359495 -2.129016 -0.45537847 0.66458833 -0.23401923 -1.8295029 2.3466344 2.2263436 3.977984 -0.8459866 -0.74106824 -0.9706389 1.0768563 0.44239753 -1.0349503 1.517492 3.1611116 -1.3926657 0.36420453 0.22800297 3.367777 1.761297 -3.498667 -2.542125 -1.0388069 -1.6925808 -1.2384971 0.9781738 1.0719686 2.3497217 -2.2986162 -2.235251 -1.6743168 0.33838704 1.9417939 -0.74383235 -0.97690994 0.5845029 1.8138422 2.1254008 2.468249 1.2288147 -6.115678 -0.36992806 1.2779896 -2.460465 4.483623 4.6410785 -1.390029 2.2692487 2.6509213 1.8411359 -3.8032522 2.9469745 5.8866053 -0.07573184 1.9630446 -0.12825993 6.66548 1.4647868 -0.5902431 0.034006417 -0.59227407 2.8076568 6.109299 -5.54589 -1.3009212 4.58164 -2.9861958 1.7489938 2.8173597 0.08917485 -5.2775526 0.31233513 -0.018131988 2.3899286 5.2861614 4.372187 4.6469984 -1.4333662 -3.573872 0.7813871 -3.3814063 -1.3638787 1.1349814 -2.215786 6.7862477 0.8251592 -3.116194 0.08899873 1.6964178 4.107894 2.8268912 -1.2004439 -1.3681884 -0.8523411 6.8649654 3.162319 -0.44262052 -2.222555 -0.066996545 -1.2928046 -3.6691864 0.7372703 3.2670045 1.246125 0.6962182 -0.9378742 1.4731852 0.44629577 2.795629 4.1109843 2.1100838 -2.146006 -0.46420962 1.9529177 2.2530081 0.62111497 -1.9605267 -1.3815857 -3.6110249 -0.5347502 3.03757 2.3054774 1.2420483 0.5942746 0.23173326 0.6714437 2.383172 3.2900155 1.8713757 -0.1885764 -0.6804821 -0.27008885 0.6612221 0.89749324 -2.6082625 1.0959462 5.1695504 -0.7528434 -2.596046 0.3745981 -1.1924034 3.1020136 -3.5221672 -1.9680048 -2.4418952 2.3216012 -1.5291638 0.893374 0.8100938 2.7561388 -1.8558158 0.2218403 -0.47302568 -1.2907857 2.5842533 -0.9786099 -2.4791467 -1.6675787 0.07030037 0.6397613 0.16789903 -0.7991791 3.5851283 -1.2174094 -1.9588151 -1.4095079 0.066343024 0.27369428 2.3689485 1.0236942 -0.54968464 1.2992487 -0.46599573 0.22480409 0.8748334 -4.1481295 -0.53724945 1.1886208 -0.16193771 -2.1669426 0.027680308 -0.92651796 1.2688042 -0.87309605 2.7957082 -1.1415606 1.5665662 -3.209817 0.26743543 1.5995048 1.1284953 -1.8490272 4.2793636 4.030706 -1.7019316 -4.496793 -0.007154882 0.18166399 0.6839887 -1.4336294 -1.4566027 0.3045111 3.159935 -2.8179286 0.8986582 -0.5156835 2.15023 -0.094659984 2.9107537 -3.197321 2.85119 -2.617985 -0.21514611 -2.3910928 -2.0291731 0.57659215 3.562292 2.240113	3-phospho-D-glyceric acid is the D-enantiomer of 3-phosphoglyceric acid It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-glyceric acid. It is a conjugate acid of a 3-phosphonato-D-glycerate(3-).
57455225	3.10352 3.288649 1.9771459 -6.4389076 0.4000479 -3.670161 -2.8236701 4.8175054 -5.5555406 4.226109 5.5809484 -6.3739543 2.114185 -2.5108824 -1.6631724 -4.6319885 -0.168385 5.1404057 -7.325573 -0.80335295 -4.2478414 -2.9825356 -0.15648465 -11.328318 -2.198237 6.932312 1.1402065 8.262939 -4.842018 -5.4228764 -0.33226317 -5.4059362 -0.66047406 5.3403172 7.002195 5.1081653 -3.5320685 11.792176 -1.7666926 7.3592978 -1.3908873 -8.591923 -0.064137176 -1.5869055 -8.508124 1.3882072 -1.9797919 2.199434 -1.3555639 4.3765855 6.579212 3.4052181 6.1312733 5.8938594 3.4627957 -6.234231 1.237359 -1.7970827 0.60275626 -2.799337 -0.7568069 -8.840785 -0.30725604 10.558397 5.3603415 0.580035 -0.27389342 -1.6083359 3.8818984 -3.8050227 1.0942886 -1.6438075 -4.38051 3.591047 -2.4715867 0.69312334 -0.87881607 4.8630023 1.6441971 0.773088 -5.2652326 -1.9117993 0.61884034 6.4308696 1.5176213 -0.15945065 1.3687038 2.7124434 8.96039 -5.4523106 1.9376357 6.3033895 5.547823 -1.4797983 -0.4541504 -0.99326617 1.0568172 0.0744633 4.3313274 5.72102 4.389035 3.1942225 -4.5843782 -0.8834847 -8.29615 5.1920767 1.3904486 0.35549393 4.0719504 7.344776 -4.1929736 4.8554516 -8.160338 -1.966304 0.42972648 -0.1585317 -1.369318 3.246732 5.5237737 8.459373 11.348062 2.1501503 -3.4752276 -0.509067 3.6063886 -13.559456 5.7743893 9.676603 0.25420603 5.968158 10.139256 -7.226676 -3.4352133 2.7549617 5.71838 -2.4263203 4.329079 1.7330539 11.9654255 0.27545643 -5.3473773 1.3122193 0.7396152 4.8489933 8.850751 -13.379854 -4.1156855 8.991716 -7.0236173 0.8180919 1.2190317 -0.47233942 -7.180713 1.9863114 -3.9341326 2.6240282 4.336768 8.312373 12.538477 -0.7685926 -9.975585 3.3611007 -4.070416 -6.609873 7.014752 -0.08813513 3.424717 8.728115 -4.3321176 6.664788 3.1064894 7.0253205 -1.1500363 1.7593831 -1.6398438 -0.29912084 10.937815 3.8538077 -9.108677 -10.32978 1.9709033 1.7662358 -3.7591615 1.2799443 6.3847775 3.4857352 -2.835863 0.5653098 4.295204 8.138414 2.1797621 11.655248 -2.4962513 -0.66276383 -1.1375456 2.2818336 1.9455277 5.923434 4.7859716 1.2378203 -5.8106637 -0.2308614 3.1127472 3.0873706 1.0658492 -6.8147016 1.0577855 -0.18811435 0.96150905 0.3581192 -4.534821 0.08706361 4.834286 -8.747897 2.0812743 -2.9851804 -5.5757422 -3.4234562 7.0688977 -2.9836633 -2.9454486 6.0933785 -5.235729 4.532853 -15.987614 2.2568536 -4.0178614 -0.33438808 -5.9414454 5.6286974 0.45057157 1.4436903 -4.3817544 -4.0829453 1.3784333 0.48783648 10.125765 -1.0890993 -3.6189098 -0.045827463 -0.8342049 -2.519884 2.2617369 -2.1783607 2.3308089 3.0355742 1.8988788 -0.8652243 -3.9677505 7.591219 6.3808913 -0.94154906 -1.51982 2.2829087 1.6816715 -2.9196036 6.7767844 -5.9764633 -6.2939677 -5.000077 2.4202979 -5.213926 -1.2327206 -3.6115942 3.9686694 1.0518086 1.1868353 -5.786782 7.203654 -2.7530327 -5.1779184 -3.0286202 2.5611987 3.3850472 -0.5383669 9.619905 -2.0959868 -2.389192 5.4626794 -4.5710444 -5.6608152 0.52950203 -3.1876655 -2.7361963 7.5019608 4.3370204 1.6882335 -1.8999696 5.7753224 5.643724 8.08813 2.7910724 4.7128186 -0.29563677 3.0494127 -5.0837564 4.7057085 0.33693263 3.7413437 4.1094065	10-nonadecenoate is a monounsaturated fatty acid anion that is the conjugate base of 10-nonadecenoic acid. It has a role as a human metabolite. It is a long-chain fatty acid anion, a monounsaturated fatty acid anion and a straight-chain fatty acid anion. It is a conjugate base of a 10-nonadecenoic acid.
53317532	-3.7423003 5.801169 0.6148882 -2.5219214 0.960078 -16.837053 -4.9786415 2.3842113 5.156931 1.9494385 7.39819 -11.465636 -4.7655888 16.372766 9.265313 -1.560627 7.3528295 -3.88478 -22.20816 10.506931 -6.244792 -11.364576 -4.198832 -8.355179 -2.3121548 -0.1356023 -0.9859416 9.906562 -2.0086095 -4.26801 0.99360704 -0.657593 6.35176 6.86277 8.259973 4.1969476 -1.751238 6.0111856 2.7392645 -2.342093 -5.538855 3.7003794 -2.2310076 -6.745654 2.1080732 -2.7391224 7.916752 -1.7342423 2.2688954 15.356215 8.977852 -1.4999195 6.374683 4.4485803 4.283899 2.1241627 -7.138664 -1.4401096 -5.042325 -2.177348 -1.927598 -5.0571046 -2.5969205 3.3303459 -2.7141414 -1.0386245 1.9419299 3.2100196 -2.2405527 1.3734875 3.3966916 0.6163121 -3.85604 3.6779072 -2.3088427 -6.984679 -13.392392 16.234554 7.0580015 8.278906 -2.0218391 -8.290582 -1.6412218 0.415801 2.984209 -1.2834836 3.1147735 -1.8196982 13.139773 -6.120827 -2.0739188 -8.064077 -0.52129006 0.53889555 2.590536 -1.7873652 5.323619 1.7464625 -4.6327066 -0.67900205 2.4274724 -7.6566176 -12.593671 -2.3246727 9.350151 4.657095 0.3152029 -4.39007 3.7197664 0.79183143 -7.6902966 0.6881358 -1.3725057 -1.9480096 13.882451 -8.434503 -0.52444404 0.40246454 7.416727 10.205489 8.537807 1.7182839 -10.284402 -4.167363 10.449743 -14.887146 11.002272 8.574865 -10.762667 4.9515924 2.984487 3.420385 -12.141241 7.014885 19.308601 7.913828 0.5986959 -5.54626 8.726888 13.310105 -6.948021 -1.9384027 -0.48736855 7.0949483 20.363811 -9.08168 -4.410104 6.853141 -10.82112 1.7257855 13.491483 -2.2919345 -17.942488 4.1268134 -4.9270186 5.753914 13.059838 4.6060524 8.455873 -10.624812 -9.84693 0.9619182 -5.270122 -4.277669 13.1593 -4.0090322 22.823 8.028824 -5.823997 -4.0008264 4.3413706 6.8293695 9.919714 -4.1665173 0.8218888 -0.8521806 9.426363 4.8547397 -5.593864 2.7202163 -0.04010185 -0.65396065 -12.716683 -3.566013 4.3361697 -3.8367038 -4.5029583 0.029504202 0.22498259 0.18580304 8.524609 0.08525715 1.6052797 3.2398274 -6.8123593 1.832675 4.118159 -1.4357915 -1.5598246 -1.6734704 2.1235642 -9.022956 4.397848 7.8792553 1.7609063 -0.6223718 -3.5950356 -1.601301 4.620985 5.468042 -2.1261082 5.160245 -3.037807 -1.1570123 2.2473469 5.228409 -2.2569964 5.5092506 0.530512 -7.2645445 0.93800855 -10.059484 -6.1582756 1.1179659 -7.306065 -5.711408 5.1306214 -2.2226484 4.719008 -4.046201 4.010025 10.688824 4.002152 -1.8086065 -5.938757 -0.9146886 2.5028274 0.74156296 -5.9864163 -4.720284 -1.1226339 -7.4739423 -5.334492 -0.7618295 5.4564757 -0.78112507 4.8586516 -3.6115193 -4.297225 0.89288807 1.4156072 7.2298326 1.7637947 2.054092 -0.864943 3.1219428 2.9963458 -12.286089 -1.1578056 -5.649173 -4.6348295 -7.614464 -4.0762005 5.4224668 -7.1799955 -2.2362766 1.6392288 1.9948225 3.940793 4.9195356 5.015485 -2.8450246 -0.3421874 11.226136 17.024776 4.8544474 4.6946545 2.1386743 5.4154043 0.9462788 -8.663591 -9.413145 -5.793501 6.9311614 9.28453 -8.529329 1.612593 -1.9930029 12.659587 3.618969 1.8961875 -1.0204546 15.431262 -2.9138033 4.6691527 -10.073578 1.2630463 -3.460128 5.3065147 6.4793186	4',5,7-trihydroxy-3-methoxyflavone-7-O-beta-D-glucopyranoside is a glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a dihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative, a beta-D-glucoside and a glycosyloxyflavone. It derives from a kaempferol.
124202358	8.507154 13.822177 6.9655547 -29.124393 6.922951 -18.793144 -9.518333 22.780937 -20.238764 12.055455 19.773788 -34.03517 3.649563 -13.223062 -8.013492 -13.9245825 -8.986321 21.935957 -33.9546 -3.4966521 -21.184595 -12.361354 0.9761991 -51.451813 -9.425979 31.142262 2.208879 32.648895 -22.339724 -18.652271 6.059855 -19.14978 -5.33874 21.157639 26.888105 22.26559 -22.326675 54.2606 -11.2364435 27.435331 -9.014081 -36.782883 -3.7330167 -8.640655 -37.80487 -2.066653 -11.910505 14.141707 -3.081275 27.157194 26.988981 14.92314 21.46567 19.97421 18.553335 -29.953945 7.63392 -3.7546663 3.7902021 -11.742481 -9.453796 -43.117386 4.169695 49.092644 24.717978 2.3752532 -2.6112728 -4.6316543 11.725912 -8.493004 -2.1679153 -7.3958607 -16.319166 24.883379 -9.3674755 2.484395 -3.03376 23.456432 5.4012294 6.7291646 -29.065277 -5.5054975 3.0065405 26.770906 9.355308 -3.4501007 15.439133 13.03957 48.681435 -22.713871 10.097048 23.74125 22.071266 -5.898205 3.6373456 -3.8387609 3.620831 -0.7818306 19.374258 31.27844 21.733604 19.387476 -19.361784 -3.5606072 -33.63134 19.816944 4.931423 9.00214 13.995742 34.86521 -17.058645 22.050674 -31.295801 -5.510733 6.4886293 -4.5631504 -7.4939685 15.638216 24.040094 37.17049 44.24536 17.30917 -27.837927 -1.649497 13.362285 -55.309753 26.590866 42.235138 3.4262903 21.380312 44.92413 -28.122597 -14.375356 15.442395 25.797039 -11.806348 17.307055 12.841023 50.566833 -5.8817744 -28.835974 4.918383 2.1716814 18.43503 42.037235 -58.370804 -19.418386 41.046005 -30.58537 4.8431597 12.299 -1.4863794 -25.632523 12.755382 -20.685741 15.143205 22.496677 40.393696 55.321438 -1.0542437 -35.92549 8.602424 -21.385239 -29.629843 28.451902 6.583057 22.57689 36.19709 -15.938718 29.488422 14.203757 33.702103 -6.916513 3.0395296 -10.678942 -4.1823354 51.8132 19.91908 -50.953495 -52.988335 4.4272285 5.458046 -18.331133 5.7253985 27.958263 18.649887 -7.547304 2.9633067 23.024807 37.011658 8.688889 49.551533 -13.644354 -3.226372 -2.0006025 5.668823 2.8271375 27.412247 20.831953 6.958735 -26.456297 -2.1502066 13.804902 12.72116 8.989219 -33.3907 2.950879 0.27022678 0.77276593 1.5298629 -15.464272 -4.7665677 20.292294 -35.748646 -1.4053602 -4.050821 -27.663164 -5.7778263 35.101555 -15.925362 -13.71058 22.5145 -19.04626 17.673893 -71.765335 8.816213 -21.080965 1.9629247 -26.840319 32.571747 0.902023 8.731022 -22.568502 -17.492168 4.536723 0.7090554 44.000366 2.1741881 -17.372631 4.2913957 -5.6422424 -13.4239855 14.018562 -10.883968 14.312759 16.01817 7.836422 -11.59916 -16.447054 29.790108 23.176018 -4.590214 -4.826352 9.932203 4.838773 -12.276634 22.25139 -30.488523 -26.968828 -13.363079 5.479751 -21.620678 -0.81002605 -16.46273 22.473667 -0.062321275 2.9167497 -26.821243 29.472847 -12.990785 -20.343922 -16.780962 1.61606 8.663835 4.513548 44.41371 -16.595446 -18.6001 28.738708 -18.25099 -21.362444 -4.725688 -12.614389 -9.619841 34.012276 16.767958 5.0442014 -2.68458 24.717403 22.50539 30.120205 9.846502 23.135166 -2.450237 12.775681 -30.505888 22.069427 -2.9484437 16.004787 20.57877	Glycerol 1-monomycolate (C80) (Mycobacterium phlei) is a mycolate ester formed by esterification of (14E)-33-hydroxy-34-pentacosylpentatriacont-14-enedioic acid with the 1-OH of glycerol; produced by Mycobacterium phlei. It is a mycolate ester and a 1-monoglyceride.
135398095	2.9153771 6.310462 -0.75823003 -2.4323456 -3.5313792 -6.184778 -5.946352 -0.6202191 -1.447112 2.9539607 6.505813 -3.7853646 2.026897 10.238213 2.7891395 -2.3217623 8.046722 0.51507926 -8.951497 7.110349 -4.1130104 -3.133685 -4.285484 -4.3363523 -3.8741634 -2.3155704 -1.7731091 10.428714 -0.7931679 -5.810224 -1.115622 -2.7770786 1.1315601 4.718446 6.3527 1.1365592 0.3321874 6.2931356 0.873523 -0.76458055 -2.5955129 4.7801466 4.972454 -5.976629 -0.0037941188 -3.4075139 4.0068507 -2.1895008 -0.1464409 2.5410998 8.104163 -4.198707 2.861957 4.014617 -0.305086 0.64891744 -3.2606828 -3.5746415 -5.861034 -0.16770436 0.770697 -1.0618373 -3.427708 8.692465 -2.5638325 2.4192224 -1.3596377 0.7542982 2.2012975 0.37223637 -1.6828413 3.375294 -4.6855745 -2.1790357 0.75356793 -3.1737664 -7.192481 11.184436 5.048761 9.134631 -0.89757395 -4.223173 -0.6719954 6.6222897 -0.28424072 -4.332554 1.1775322 -3.5055857 11.434567 -4.197597 0.53271484 -2.122685 -0.5257597 2.173076 -1.4731452 5.041124 -0.49635282 -0.92941964 -3.50676 -1.5688646 -0.061961263 -7.7699766 -7.803339 -1.9630913 2.6965537 2.6519876 1.0584342 -9.447065 -2.992155 7.1263843 -2.3684168 -2.0884776 -3.7694013 -1.2617437 9.614799 -3.8926723 3.1743293 0.9380287 4.015722 6.8859215 2.8954759 -0.15171075 -6.1475673 -1.1941292 9.705121 -13.480201 9.659209 5.5580087 2.0491962 7.836674 7.739989 -0.5088201 -12.661117 6.333791 11.842017 4.843895 1.345233 -0.767115 7.5637364 9.348871 -4.8932223 0.3837129 -0.32158276 4.3251877 8.261941 -6.7838774 -4.192898 4.885982 -4.134138 2.8076584 2.8651645 -0.019007012 -13.991354 1.9303906 -0.11420795 -0.72983927 5.758932 3.0220687 6.842252 -8.497492 -6.992027 1.0949495 -5.911739 -5.41578 -0.42415476 -5.398268 12.042777 6.1834354 -7.5097194 1.2378308 0.929221 3.4340959 4.140885 2.2983224 0.8680752 -1.7186468 3.8845096 5.138206 -3.4319894 0.03843616 4.7725782 1.6857758 -6.824318 -1.3180695 5.0378976 -3.0524285 -8.464944 4.642326 -0.49604225 1.6391913 9.31278 4.472704 2.3346841 -3.3860965 -1.6906545 -0.73732585 9.28007 -0.43498036 0.7528097 1.9961497 2.2241929 -5.6472945 3.8884642 6.037879 3.2060156 3.691644 3.1917126 -0.3719799 4.0581055 5.8029737 -2.707117 3.523666 0.83038896 -3.995749 7.2391067 2.686516 -1.4038144 -1.2691593 0.3747299 2.4124348 4.5195656 -5.931388 -5.4068418 -0.9368844 -7.714734 -2.117231 1.2800714 -1.7958765 1.724409 -0.024088115 3.6132596 4.2392874 3.396413 -2.8046117 -0.5890125 1.7290592 1.2620167 0.8787854 -2.2218294 -3.010503 1.0008848 -5.747404 -5.329288 0.8264595 -4.210135 -4.012869 4.213203 3.3520126 -3.910724 -0.3449962 3.3350184 3.425456 3.2575178 -0.9516037 -0.24613826 2.2221181 3.1075096 -5.544618 0.98854697 -4.8409553 -2.9181418 -1.4771808 -7.479018 0.89877886 -7.33095 -1.8303123 -3.5256917 -0.8139732 4.0149803 1.0474086 0.24549513 -3.061149 1.9408288 10.913953 7.7040234 -3.0454335 1.1040229 2.3081348 -1.1647104 -4.813316 -9.840419 -5.836174 -6.4155374 4.9374084 3.1727529 -4.782565 0.88068956 -1.8128104 6.3944497 0.52118784 4.50995 1.23606 12.014213 -3.4549165 2.7031248 -6.754812 0.65753764 -2.2697718 2.6051652 6.877775	Dihydroprecondylocarpine acetate is an organic cation which is an intermediate in the biosynthetic pathway leading to the synthesis of the monoterpenoid indole alkaloids, catharanthine and tabersonine. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, an acetate ester and an organic cation.
5460936	-1.7701676 1.7694013 0.5272549 -1.6206304 0.24158774 -3.9298654 -1.3784502 1.0757313 -1.8320504 0.6067709 2.8903394 -3.7069426 1.5478938 1.262249 0.6662973 -0.43877205 -1.6775317 1.6871172 -4.110626 2.4329226 -4.4621825 -1.8680332 -2.892254 -3.046625 -0.2577101 1.9974382 -0.67580616 1.0310794 -1.5583491 -2.102611 -0.56700265 -2.6615157 1.5143604 1.4463196 1.2968512 1.424547 0.5609174 1.8226933 1.5155737 2.917314 -1.3655388 -3.5807877 -1.4580905 -0.66047096 -2.034444 0.52818424 1.8464001 0.32888317 -2.0150642 2.433966 2.9343717 0.109778464 1.7391056 1.7526178 1.6010735 -1.1308495 0.40424636 -0.7808118 -2.2045019 -0.13347235 -1.4491351 -1.3949583 1.6784159 1.965019 -2.4635656 2.012783 -0.28574842 -0.056024186 0.38680527 0.40131775 0.27280033 3.1626587 -1.694689 -1.6074163 -1.7791234 0.6170777 -2.2626483 -0.62849844 0.7428103 4.4077315 -0.46947113 -0.45798308 0.63453686 2.4615047 0.12332939 -1.6196353 2.5950174 1.796039 0.41904032 1.7241833 -0.9862266 -0.18741733 -0.68483603 0.20345719 -2.0278847 1.7390198 -0.849908 0.28340375 -3.361704 -1.0934426 0.57511204 0.08100365 -2.8525069 -2.3232338 1.1198545 -2.185505 1.2089868 -0.88403505 -0.35727096 1.6227212 0.12100538 -3.653959 -1.8430028 0.49984103 2.17522 -1.161905 2.760074 0.5475345 2.63734 2.141365 1.8763412 -0.4623631 -3.7200716 -0.20485213 1.6177951 -2.4329357 4.0267625 2.9975476 0.9621281 -0.16136885 4.066019 0.028405048 -3.277498 0.9449873 3.195241 0.8214189 0.29600406 -2.253394 4.9330506 1.0184144 -1.5288892 -0.26735193 2.7454176 4.164126 4.4150286 -3.327291 0.76242906 1.5292054 -3.0549424 1.9658471 0.91138357 1.1116865 -6.7050905 -1.0836246 0.19145192 -0.34494215 4.3166366 1.2025595 1.5987421 -1.0129207 -1.1297591 2.1788456 -1.3508806 -3.1754155 1.8515353 -4.6560235 3.4910765 1.2167073 -1.0150518 1.0943327 -2.001828 0.921981 1.3247976 -2.2659163 1.1076401 -1.6640638 4.221421 1.4199595 -2.0530672 -4.3539586 4.0406427 -1.0045097 -1.9262398 -1.152669 4.115379 -1.4565098 -3.861006 1.4770364 1.54455 1.3166162 6.2366114 4.495509 -0.4435068 -2.452034 -3.8670526 1.2666559 0.12832016 -0.11044605 0.89496994 -1.6433483 -1.3031547 -2.5652423 1.844679 0.5779114 -1.1113682 0.5219363 1.4446982 0.09471056 2.3494234 3.2884684 0.18997362 2.869815 0.85274416 0.5864996 3.2118416 0.62798357 -2.754147 1.2403232 1.4485618 -0.9689452 1.1319518 -0.5488271 -1.5449513 -0.09115258 -5.165505 -0.6135211 -0.6458497 -1.7822442 -0.83200544 1.2089869 -1.1886392 3.7989938 -0.9641076 -1.8512982 2.502073 -0.5176791 1.2788875 0.6855841 0.6722788 1.6395918 2.1584842 -1.2378216 -1.5762159 -0.8495164 0.44165084 -3.0868607 -0.9132628 0.79725087 -3.1858983 2.1337297 2.6661682 3.0724812 0.3616851 2.8173714 -2.4212663 0.34346282 2.784289 -5.5691786 2.1378765 -0.586883 -0.28011525 -1.6985278 -0.55974287 -0.30481592 -1.2713541 0.7840531 2.836607 0.37283888 3.8390307 0.32889643 -0.6174511 0.66306853 0.7437674 3.6902578 4.827789 -2.779428 1.9351419 1.4850125 -2.8973436 -2.5869534 -1.5100904 -2.1422195 -3.5038977 1.670832 4.105965 -2.2464032 -0.09224084 1.0389891 2.661934 -1.5116171 4.592707 0.20895484 1.523866 -3.5087407 -0.8655941 -1.1168183 -0.93600583 -0.2665963 3.0798216 0.5454649	D-histidinium(2+) is the D-enantiomer of histidinium(2+). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a D-histidinium(1+). It is an enantiomer of a L-histidinium(2+).
9907412	4.858914 3.340075 -3.5741284 -3.3666034 -7.124268 -0.05098644 -4.261217 3.809454 1.2154633 4.938303 7.911038 -7.4183536 2.4783642 12.101866 2.5413542 -2.77128 11.787527 -0.5065454 -10.136752 2.7797847 -2.3957949 -5.092599 -2.4307091 -3.2770934 -4.2095537 -1.221639 1.2979211 13.008631 -3.2266393 -6.3761625 2.0619547 0.6609308 1.9774987 9.252328 5.22354 5.023499 2.6781201 3.4057887 -0.681009 -0.06669292 -1.3530936 3.2309177 5.984247 -9.413387 -0.8238711 -1.6012464 7.5082955 -4.119213 0.13893487 5.4741707 6.6604605 -3.126039 2.774902 3.423564 1.0048598 5.4588046 -1.4007759 -3.1433887 -1.8165723 -0.65486324 3.0067515 -4.8730416 -1.7366219 5.9436417 -2.5422401 -0.12007841 2.0662017 4.924745 1.3717217 1.4207509 0.13565287 1.8616433 -4.6303797 -0.8834458 1.2142606 -1.4539508 -5.495534 8.7509 9.633955 7.963587 -1.6512452 -1.4422387 2.9558852 5.835124 1.5199143 -3.2412405 2.7496219 -2.499479 10.812199 -6.105527 -1.9943391 -1.9684484 -0.502023 2.3701916 -0.7299355 6.5082693 3.239748 3.5133529 -1.9704862 1.1469585 -1.0506396 -9.924449 -5.0339317 0.5027692 2.5241423 1.6507022 -3.4977837 -5.826977 1.1107975 5.428598 -5.15613 -0.9634026 -3.0382144 -4.0055256 3.7946799 -1.0853893 2.3384895 -0.76184726 2.2950742 7.235116 1.4978839 1.2463996 -2.2694962 -4.4038353 4.72361 -10.489375 9.04465 2.7606623 -0.12120852 8.627986 5.442923 0.19384268 -11.730988 2.448409 8.654106 3.5942461 2.2152932 3.654872 7.6067524 9.892109 -6.452125 -3.197989 -3.823754 4.1919847 7.2844877 -10.270273 -5.239959 4.9006696 -5.9742517 1.1519744 0.73882335 -3.541956 -14.256161 3.9428918 -0.3685836 -0.98988503 2.7047973 3.648842 2.621171 -6.621092 -2.750897 1.5002086 -7.7702127 -5.0014815 -0.9317814 -2.2571723 9.519592 9.048202 -4.538287 -2.5489845 0.33784848 4.1268644 3.8500438 -0.2215218 -0.8920531 -4.0200233 4.756841 7.664976 -3.2609239 2.9616907 4.7581773 0.06673241 -6.2003603 -0.044609107 1.9289293 -1.3405703 -6.5534024 5.6795044 -1.0979592 2.093557 4.6010466 3.5699055 2.2713666 -2.9379666 -0.09600723 -1.1255544 1.9756968 -4.8108926 0.7137037 1.897738 0.48261404 -4.1190453 1.7463708 4.7431064 -1.7504212 3.394201 0.84032154 -3.6695995 3.957756 4.7464094 1.5613623 4.810081 -0.3112784 0.15218055 3.7387118 1.2986853 -1.3548343 2.855576 1.8471843 2.0886154 3.6256404 -6.819287 -6.429573 -1.4591156 -6.731993 -4.411634 4.682362 -2.4210057 2.5164309 -2.6572878 4.473689 8.702886 3.4213202 -4.393345 -0.40813053 2.6910238 0.07489144 0.7090155 0.36504492 -5.1025925 -0.60046744 -3.4024386 -5.0142198 -0.05293087 -3.7418437 -2.6427393 4.7216387 2.4764717 -6.0921745 -1.0627141 2.5398335 7.8491015 5.245987 0.053079486 -3.1347063 1.823399 2.9079344 -3.2737696 1.5860075 -5.494963 -1.9111634 0.23612897 -5.4008193 1.621831 -7.0535045 -0.32759905 0.26074263 -2.0703528 2.035067 3.6044555 1.6994064 -2.4161496 0.218704 9.013824 8.441402 -7.6904526 -0.6560291 4.603912 -0.9095404 -4.3538003 -12.631686 -5.9042454 -8.333883 5.2370567 4.25595 -5.943909 -2.9950716 -1.3970349 8.82816 3.5467875 3.423499 1.4273713 10.0566 -3.7947583 -0.8605497 -10.499527 2.2453644 3.0838566 -0.9024354 5.376246	Spiromesifen is a butenolide that is but-2-en-4-olide bearing a 2,4,6-trimethylphenyl group at position 3, a 3,3-dimethylbutyryloxy group at position 4 and a spiro-fused cyclopentyl ring at position 5. It has a role as an insecticide. It derives from a 1,3,5-trimethylbenzene and a 3,3-dimethylbutyric acid.
9777	-2.0413737 2.321985 -2.5023992 2.7554553 0.41957143 -1.5904745 -6.41843 -3.1446426 -2.2444189 5.395862 4.635556 -0.12017901 -3.7046738 6.3065276 -5.442907 2.9217865 9.358679 -4.9073277 -7.828944 5.0747123 -11.789112 -0.13651747 4.896503 -3.8672519 -6.566058 -0.8837185 2.7981915 2.4452143 5.151905 0.6124444 -5.5689054 5.349411 4.271399 7.63307 -2.0034578 1.4205378 11.960532 0.5488309 -2.7431612 0.12868723 -4.2871494 -1.9289346 -0.8040895 -1.9365145 -7.306231 -2.3012836 3.712679 -3.813681 0.6439557 -2.1848655 3.6469722 7.9015813 4.7785273 -2.3854754 0.11381738 7.471873 3.2311783 -4.9892807 -2.42694 -4.0442796 7.491435 -0.5531565 2.6762087 0.20250505 0.17436174 0.9479786 5.056807 1.3246598 5.4814215 1.925664 -3.1299362 5.4971695 -0.6005622 1.3329833 -3.195355 -4.482019 2.4726367 0.09130159 8.089156 -4.82294 7.4880195 -1.5819213 -1.7466846 -0.6663239 5.555921 -5.58214 2.1389108 3.5227761 7.345059 2.482895 -8.1053095 -10.23379 3.6998167 0.9784922 -1.9137498 2.0841663 6.092023 -1.8751327 -2.285409 4.7405014 5.8486457 -0.032726288 4.083694 -1.6711464 -5.4170904 5.4966526 -1.7187705 8.482756 1.4147158 5.0802126 -5.3672247 0.16220012 1.4786936 -3.0428035 -6.4962335 -3.9514592 -8.822695 1.3246342 0.5074378 -0.72115606 5.6468234 -5.865688 -5.0297084 -3.8643672 -3.5005822 -3.021352 7.677754 6.969437 -0.24800014 6.648781 3.2456958 -4.684774 -10.241415 5.930757 6.0466824 5.3950186 0.90999436 -2.8484278 1.9829606 -0.627668 -0.79923403 3.926396 5.4768887 9.745686 7.192319 -12.699326 -5.4068303 5.852796 -4.1604304 3.0924387 -2.576704 -8.315384 0.23473243 7.638459 -1.81117 -2.7816896 5.234729 6.939807 0.703156 -0.05474013 1.1008193 -0.5933357 -1.6536436 0.4907955 -7.7100234 -2.6802316 9.504899 -2.1721683 -2.9765065 -2.9164786 -2.6288726 0.5330037 9.122976 0.8150559 9.203758 -8.197892 10.487387 1.9457603 -1.4618328 4.1691365 9.239213 2.2753072 -1.151986 -2.6133914 8.27454 1.741462 -7.7509637 1.1421535 6.5508842 3.8609521 11.954462 4.9346952 1.8866173 -10.212131 1.3150395 -0.12890708 3.8794243 -2.0535147 -3.8196125 6.726554 1.3214586 3.9657068 1.0265741 1.9759538 -2.1264453 1.8364058 -4.4645524 -4.155352 4.3468623 2.4902375 -2.2753928 3.1814146 0.526835 4.9395924 8.1854105 4.3351946 -5.0196986 3.349279 -7.03402 -0.61369276 4.72344 -3.234513 -4.3993416 -5.877445 -4.8452272 -4.010836 -1.6085901 2.9906018 2.9217105 0.28930685 6.2024894 12.708104 1.763309 -2.061502 0.7340697 5.2742443 -2.9090629 4.8550286 1.020251 -3.3697846 1.3170396 2.2495618 -1.6711478 9.361925 0.43865234 -0.4329412 5.191154 4.192132 -7.9832597 -1.6830367 2.8645592 8.580748 8.159991 0.642135 -8.717076 2.1803167 2.2543058 -6.165336 1.7561048 -1.0745424 -2.9272628 2.6417406 -1.7462445 -0.70113844 -3.4389985 -5.0394707 3.6455767 -1.690217 1.8718495 -1.0089029 2.71381 0.83242226 6.7050486 1.8602718 13.137249 -3.0676155 -0.9786167 -0.48620072 -3.0422983 -3.2669766 -8.851603 3.0712779 -9.019928 2.4178512 3.0299895 -0.77087384 -4.9760046 -8.737629 -2.2238657 5.189873 7.192645 2.9616725 6.166528 -2.6761057 2.314749 -9.296736 -0.34262785 11.261399 5.009548 3.1853764	Perfluorobutyric acid is a monocarboxylic acid that is perfluorinated butyric acid. It has a role as a chromatographic reagent, a xenobiotic and an environmental contaminant. It derives from a butyric acid.
2733526	-2.3687987 8.046449 -3.4721968 -4.150395 2.7379122 -8.238226 -8.260655 5.453702 -9.92775 5.9176784 7.2016306 -6.4264255 0.9103179 5.316667 6.2538333 -3.063965 2.5167792 1.16083 -10.577602 4.861497 -5.8592873 -0.9252591 -0.037941836 -9.780543 1.1543995 0.59022915 -2.5859313 9.908357 -1.5668235 -9.996797 -1.6601089 -2.2086704 0.54483014 4.8163724 0.36751068 5.539918 3.3564298 6.6306977 -1.0490627 0.1438266 -4.9617686 4.1745987 3.2559888 -6.5175624 -3.7246957 -3.463856 8.54608 -5.4936514 -2.049071 4.252533 9.896406 -1.5073003 5.253637 2.140303 -2.3468935 -3.5012372 -3.1878607 -8.918875 -6.9121437 -0.20412844 -1.1645174 -0.40195754 0.9145262 5.2619963 -0.99720347 4.392426 -2.6611698 -4.540292 -1.3194966 3.025808 -2.159921 3.739891 -4.4094133 4.3303313 -3.1401691 -1.3634806 -4.4087996 6.10143 5.8677545 7.539371 2.8501916 -2.9025548 1.9291794 -0.3349691 -2.8184037 -2.5406792 5.180092 -3.1613624 9.427317 0.12798116 -1.029155 -6.248114 -0.46951103 1.878693 1.6314994 0.8315927 -0.96405923 -1.8437097 -5.3925905 -1.1096377 -4.8752866 -3.5942917 -4.1825123 -2.895869 2.0683877 3.6506174 1.1652989 -7.9147396 0.630636 4.361204 -3.3311534 -6.250325 -9.953523 -4.770667 7.369405 -3.9126465 6.4552784 5.612696 -1.967452 6.9808874 1.9783695 -1.3180436 -4.8003936 -0.5276631 10.802779 -10.884262 6.3484273 8.439598 2.4186182 3.0634725 10.581468 -0.47436488 -11.357809 5.4998035 4.8400836 5.173026 -4.9638734 -6.805427 0.24649163 3.7180495 -5.190186 1.6647385 -0.7880585 3.3079355 11.595004 -9.1685505 0.7483505 2.1196249 -8.018035 4.9919043 11.648147 -8.300252 -13.919081 4.3055573 -1.7950139 -1.6504395 3.3068128 -1.2043337 4.391683 -10.764311 -2.5082717 -2.0912519 -6.152942 -3.3943315 6.5623984 -2.798627 13.725239 7.7945414 -6.4523144 -2.2384446 1.6727512 -1.6238904 7.4226413 2.2527235 4.849437 -7.3067703 6.8837767 0.7448538 -12.02315 -3.1674027 11.269 1.0094585 -8.1321 -1.1167018 5.061377 1.5456111 -10.378981 5.5013638 -4.711377 0.71595263 9.230031 -3.3966622 -1.8244966 -2.022335 -5.857805 -5.1040993 5.4992533 1.381422 -1.4905334 1.2916553 0.3616 -12.699834 0.89869356 2.9765737 2.2482946 -0.11378355 2.1121979 -1.5872706 6.000792 4.3730164 -3.493362 9.590395 5.6202326 -0.9510878 7.5887165 2.8245707 -5.060756 4.6996965 0.30189767 -3.9382074 3.475408 -8.88857 -9.259133 -4.4323506 -10.892431 2.3174837 7.415619 -0.8311428 1.358291 -2.5825927 3.6682394 11.365704 1.2430764 -3.7684088 -2.814272 2.5150146 -4.8242416 -0.9200541 0.098088056 -2.1459508 0.30181396 -2.49871 -1.7432823 0.60338235 -4.684788 -3.9273055 5.5285225 0.39767247 -7.3113227 5.389045 3.5760849 7.690872 6.629142 -1.2439908 -6.154206 -0.2327389 4.5418077 -4.509679 0.24013802 -8.681798 -1.0934544 -1.4597862 -7.3817644 1.5844438 -5.469474 -1.0086803 -2.8682053 0.6773919 1.8289583 6.569579 0.79619247 -4.1177325 3.365831 9.264888 13.752619 -6.5017395 0.8370023 6.051555 0.9063534 -1.5080509 -10.318351 -9.942436 -6.700991 7.9593797 2.8786466 -1.958825 9.027583 -2.7524447 5.5129766 0.026261866 3.077883 3.9745789 7.954975 -3.531291 3.60048 -7.4224916 3.3563461 2.8946395 3.357377 7.2189827	Tamoxifen is a tertiary amino compound and a stilbenoid. It has a role as an estrogen receptor antagonist, a bone density conservation agent, an estrogen receptor modulator, an estrogen antagonist, an angiogenesis inhibitor, an EC 2.7.11.13 (protein kinase C) inhibitor, an EC 1.2.3.1 (aldehyde oxidase) inhibitor and an antineoplastic agent. It derives from a hydride of a stilbene.
5311501	1.1982334 7.982757 -4.3869085 -4.5704775 0.8234924 -6.84941 -13.021568 7.0704126 -5.5014486 3.7384021 8.81389 -9.30503 -2.6213424 13.022775 3.1905746 -2.8322685 8.483972 2.7881083 -10.32276 6.9837527 -7.0680113 -0.059346527 -6.045274 -9.72635 1.3182495 -2.4959686 -1.3226626 12.688879 -3.6334505 -5.133515 1.0360938 -3.1561217 4.4635534 5.881799 1.6207237 4.4772296 5.3212786 5.3107595 -3.198961 -2.1115131 -6.605224 2.21759 6.105839 -3.666079 -2.8460078 -2.605892 11.578556 -6.9275503 -1.0691315 2.4667249 8.725337 -1.8290431 5.0288186 3.8750505 -5.8629265 -1.3978739 -5.4784455 -5.616797 -8.099512 -0.5846778 2.5645683 -1.4944981 -2.8147666 5.387497 -2.2523189 2.450667 -1.6147215 1.366689 -0.19121872 2.225287 -0.99472094 0.64399904 -2.083651 -0.7636944 -1.3143762 -2.0940762 -4.0398026 13.577931 11.534619 10.157761 -0.23021826 -6.9190903 2.453478 3.6041307 -1.7372998 -5.0589123 2.7068248 -3.5758655 13.532072 -5.4556003 -2.9413865 -7.4199734 -1.7247981 0.21306038 -4.6145363 4.3208985 -3.5312808 -1.0217955 -8.960899 1.6894102 -3.284699 -7.9324594 -9.135434 -3.856574 6.099321 3.1876388 1.2798202 -6.7410564 1.9602412 3.2558336 -2.4695313 -3.427898 -5.264258 -2.5398438 14.020668 -8.176364 1.6671493 2.6610825 4.224942 10.048763 1.3103639 -0.37283465 -7.7723465 0.3797261 11.191929 -11.450177 8.984464 9.188093 0.7140162 3.615545 6.1438713 0.80962193 -14.538088 5.6367254 10.923586 4.41968 -0.31524917 -6.318055 1.374993 9.225326 -1.7998673 -1.26432 1.3853949 7.2269616 10.855245 -5.121242 -3.6490004 6.918217 -9.24326 1.0596956 10.068544 -5.903574 -13.385486 1.4954835 -2.872979 -1.0816085 4.784213 0.17201656 3.165511 -9.921741 -4.394339 -3.5753984 -9.776445 -4.9997463 4.8199797 -6.6698065 15.621594 6.8542542 -4.8182797 -5.3938465 -2.2170246 -2.704101 10.422871 -3.4189272 3.2393913 -3.3582067 3.6792972 1.8058591 -8.474828 1.4429575 10.31845 0.18897313 -6.8746314 -0.6556358 5.6981406 0.39855433 -6.4932604 3.4006035 -3.0383499 1.573077 12.443292 -4.948789 -0.3459894 -1.9397418 -8.94989 -2.40073 3.1632652 -1.2097702 -0.8651543 0.6615498 3.2613225 -9.873441 1.0411556 4.958321 2.3198285 4.239427 3.633876 -4.598244 6.796746 5.73078 0.19338767 6.492442 1.962412 2.0389001 8.663678 1.3649838 -0.33989638 -1.2372712 -6.1805444 -2.9610412 6.209279 -11.992171 -10.487972 -8.344484 -9.696747 -1.125542 7.2814054 -4.6437945 1.41497 -4.11017 1.4542745 8.190974 4.0058665 -0.47660094 -1.848892 1.0739224 -3.608273 3.5543025 0.32268408 -1.5266336 2.0732365 -11.352819 -9.486482 1.0086783 -2.2914793 -4.2684274 6.6138134 2.9639428 -10.517216 3.0560575 8.017643 8.741278 10.293166 -1.7627902 -7.983102 0.84033054 6.434929 -7.8792233 -0.016229331 -12.517739 -2.45823 -4.4104323 -8.4302025 5.8842297 -10.763834 -2.3352208 -5.9119368 0.37705058 2.827006 8.85583 2.9528317 -3.5686684 2.0502121 10.366564 16.356657 -8.018567 1.9121299 5.384325 -6.0121875 -2.0308652 -13.298833 -8.800537 -8.072375 9.339079 3.8667073 -6.1402555 3.7084196 -2.6184723 6.3771844 -1.1030289 2.836429 -0.2892999 12.216224 -5.4675584 3.8991077 -9.246046 1.1361476 -7.262826e-05 -0.6199585 6.998334	WIN 55212-2 is a organic heterotricyclic compound that is 5-methyl-3-(morpholin-4-ylmethyl)-2,3-dihydro[1,4]oxazino[2,3,4-hi]indole substituted at position 6 by a 1-naphthylcarbonyl group. It has a role as an analgesic, a neuroprotective agent and an apoptosis inhibitor. It is an organic heterotricyclic compound, a member of morpholines, a naphthyl ketone and a synthetic cannabinoid.
439619	-0.2029776 2.7467551 -0.40511358 -1.8217103 -2.3824697 -4.9198594 -0.78670937 0.91701156 -1.8820984 0.5782461 2.6347232 -4.782932 0.3941962 -0.18857719 -0.9195156 -0.2689915 -0.2677523 -0.5563884 -5.472366 2.6383495 -3.4402955 -3.7033188 -0.44358832 -3.8116317 -1.973726 0.7886057 0.9313765 2.0555108 -1.7857573 -3.1579106 -0.31690466 -2.5085258 -0.28416634 3.5481153 2.010624 3.217107 -1.3867102 2.8991463 0.20543264 4.3852625 -2.645825 0.411193 -0.7151284 -0.7759784 -2.9648414 0.75344986 0.12901616 1.1406914 -1.5603298 3.1949105 2.84527 1.7118971 -0.22942635 2.3263512 2.277037 0.73209363 0.5865928 1.5628533 -0.13787428 -1.3901484 -0.6431925 -3.8195887 1.9579026 4.511673 -1.767135 1.465329 2.9704735 0.93594545 0.20317593 0.70920193 1.339761 2.7143316 -2.5262578 -0.5946657 -1.3284328 -1.5192149 -2.3262486 0.84209126 0.16982228 2.4510198 -2.6258626 -1.6330262 -0.56976724 3.1470423 1.5269811 -3.3539193 -0.8128027 2.146009 3.6772938 0.3411266 0.34239358 -0.7851684 -0.33245498 2.1689007 -0.25491413 2.834692 0.30521446 -0.2219487 -2.2674232 -0.16230476 1.8140526 -0.17710133 -2.7194352 -2.4129536 -0.6233144 -1.064205 -3.0268621 1.891901 -1.380116 1.542907 -0.7346944 -2.9301028 -2.3910484 -0.50049835 0.45663813 -0.412803 0.065657035 3.276744 1.9380614 2.4130335 0.8950145 0.9745138 -2.833378 -1.289595 0.88073343 -1.738765 3.8748155 4.761258 -1.2326105 -0.09210499 3.3083842 1.3106048 -3.8490717 2.1943688 3.8876336 0.013321593 -0.2207168 0.331945 6.6206536 -0.42676887 -1.7110027 -0.004238166 -0.7049762 2.4963987 5.0470085 -5.46683 -1.7085234 1.638754 0.051198393 1.1029595 -0.48117864 -0.87756884 -4.2596827 0.89648896 1.4821538 0.83666605 4.2447844 2.219254 2.9698796 -0.5449491 -3.86368 0.7106742 -0.6606884 -2.6507957 0.08312592 -2.2957714 5.8007245 2.0222673 -2.4518297 0.41023663 -0.6381428 3.4311447 1.470557 0.83137697 -1.7276499 -0.044575628 6.357101 4.7064776 -3.401011 -4.941299 1.5135154 -1.6030514 -4.708286 1.5996541 2.7396069 1.1273212 -2.0795567 -0.06466672 2.3063278 2.0162706 2.9168425 3.72988 2.0594187 -1.7009846 0.25182372 0.5280479 2.6699169 1.3712928 0.105359845 -1.3130326 -2.1004164 0.67409885 1.0462291 2.1855652 -0.30382115 -0.94780564 1.7723043 0.33338916 2.4487107 1.9309456 1.6641246 -0.41630676 0.5147493 0.17549117 2.7031305 0.9752712 -3.459259 -1.6597507 3.133528 -0.80276096 -1.447754 1.614143 -2.2936597 2.8435214 -5.4769754 0.16823706 -2.610656 2.9397054 -2.6393323 2.3406599 1.1653638 2.4118633 -2.1740553 -0.86878675 1.4845464 -0.27531698 1.5833578 -0.5627735 -2.2459626 -1.3013256 -1.0225537 0.7054868 0.7518788 0.47116876 1.594377 -2.0929198 -0.64542574 -1.0990664 -2.758428 -0.06385233 3.4930441 1.5193367 -1.9796243 1.977589 -0.9323791 -0.6634648 2.0359907 -1.094406 -0.08127552 1.0051265 0.93975025 -2.598357 -0.5805532 -1.3281746 -0.16137047 0.80248857 2.788667 -0.88248205 2.9789271 -2.549145 0.67817473 -0.9005179 0.10235393 1.9546652 3.5364442 1.5187068 -1.1716795 -1.8465431 -0.47358522 -1.2891166 -2.3905215 0.16627923 1.0384306 1.455884 3.8680208 -0.49637926 0.41577592 -0.10313417 2.1279788 0.9311829 4.83189 -1.6969686 3.2251508 -3.7007551 -1.6239686 -3.844137 -1.1475687 -0.5720364 2.9931824 1.9666677	3-ethylmalic acid is the 2-hydroxy-3-ethyl derivative of succinic acid. It derives from a succinic acid. It is a conjugate acid of a 3-ethylmalate(2-).
12374	0.04619684 1.6949856 2.0419245 -2.6051226 0.51409507 -1.2034519 -0.6176447 1.3653055 -1.5605471 2.1366262 1.4670236 -3.0984795 -1.1564424 -0.11550243 -0.28284654 -1.5134503 -0.24517071 0.7886828 -3.020535 0.6190617 -2.1670923 -1.7692227 -1.1230453 -4.3481708 -0.8644923 2.389802 0.34180444 2.7803817 -1.5879194 -2.0688562 0.56518626 -1.6004438 -0.50698286 1.6754848 3.1648424 1.6134291 -2.1347218 4.8764596 -1.2023101 1.6608589 -1.4206331 -2.9618444 0.3136661 -0.21185935 -2.8251393 0.8996881 -0.31427637 1.8058712 0.44835046 3.3139167 1.0827377 0.801731 1.6829704 0.96067786 0.73373127 -2.1816373 0.78021294 0.021080837 0.1784733 -1.621923 -1.2011342 -2.7823625 1.1377196 3.2387028 1.5669141 -0.4705757 -0.20766403 -0.72110975 0.09558843 -1.0889088 -0.06705925 -0.41434458 -1.0219392 1.7619275 -0.93476915 -0.6255504 -0.00017410517 3.3484962 0.03365001 -0.49681774 -1.7727278 -0.9683992 -0.33714402 1.0809855 0.9332436 0.566738 1.4150889 1.103491 4.2518597 -1.6084944 0.2873903 1.4478427 1.8191392 -0.825701 0.33774057 -0.6605975 0.13835502 0.4849773 1.0921351 2.3408527 1.6121416 1.8204755 -2.368487 -0.16149123 -2.2328348 1.660979 0.9642141 2.1199563 1.668991 2.3784382 -2.1068401 1.4793499 -2.0231504 -1.5051849 1.448258 -1.3751991 -0.76920784 1.3482561 0.98618317 3.7478528 3.6605508 1.9884266 -3.4153116 0.20214279 0.5635516 -3.78443 2.593621 2.8329694 -0.6039656 1.8129157 3.0899246 -2.146818 -1.9125211 1.6359893 2.7713654 0.213821 1.6230665 0.6045868 5.4811316 0.6154424 -3.5314193 1.0820466 0.6182397 1.7315233 3.9880939 -4.2761273 -2.6492138 4.1690884 -2.9729939 1.6780318 2.3009453 -0.27601328 -2.0119123 1.1249243 -1.824731 1.9794036 2.94674 3.4382813 5.464314 -0.13144056 -3.6108723 -0.008195296 -2.3785481 -2.4065905 2.4805412 0.6108927 3.1768851 2.6270027 -1.4249674 2.7155483 1.8218908 2.7383473 0.2993191 -0.29580176 -1.2968746 -0.36411172 4.351294 2.5452414 -3.8718948 -4.0628223 -0.6566144 -0.37863323 -2.1377778 0.6067234 1.6742944 0.91122025 0.75986934 0.22460909 1.266297 1.7307944 1.2880441 4.090203 -1.0586878 1.4600472 -0.24801369 1.7546935 0.51912713 1.9290848 1.4525977 0.78399646 -1.9029214 -0.75852257 1.9669777 2.8958516 1.0291243 -2.3741941 -0.33838525 -0.19889177 -0.2540033 0.6567751 -0.73545974 0.0043411404 0.8412095 -3.2619429 -0.42110312 -0.6129204 -2.6693902 0.2799121 2.8685477 -1.9293268 -1.3001602 1.4107023 -1.5589988 2.5253425 -5.066632 -0.22349519 -1.7736912 1.0761405 -0.9910543 1.2593634 -0.13577038 0.27980494 -1.4981846 -0.53913945 -0.5797113 -0.26080427 3.3681798 0.63614404 -1.720626 0.587861 -0.252083 -1.6949865 0.67928696 -1.0259246 2.303702 1.5659413 0.770629 -0.8513226 -1.341273 2.0584757 2.6026666 -0.24254642 0.048062533 0.94339526 1.3986554 -1.8765149 1.8176056 -3.294869 -2.9106948 -1.3243159 -0.334677 -2.604591 -0.29308808 -0.899817 2.1659982 -0.11886814 1.9708271 -1.6007924 2.7308571 -0.9463061 -1.6469092 -0.6597694 0.45465925 0.49079263 2.155239 4.4725933 -0.78560305 -2.1564567 1.9562924 -1.110003 -1.778626 -0.6243552 -0.830037 -1.584164 3.7329066 -0.5948607 0.054749027 -0.06692332 2.8456204 2.56706 1.7777859 0.6199006 2.3488567 -0.20481846 1.3310744 -3.340197 1.3185744 -0.05475585 2.139797 2.2706547	Hexane-1,6-diol is a diol that is hexane substituted by hydroxy groups at positions 1 and 6. It is a diol and a primary alcohol. It derives from a hydride of a hexane.
53239777	0.45675683 15.512153 -2.676328 -21.608196 -8.586736 -24.86309 -4.674302 12.7147875 1.8584297 23.38321 17.209839 -16.345608 7.9477477 14.488342 13.745372 -18.922796 17.04633 -4.1228924 -51.06214 -3.7495039 -4.9638424 -27.085384 -21.039145 -26.538786 -18.837278 -0.69458103 8.693404 46.18223 -11.883686 -21.684677 -2.3859057 -1.2859235 8.877205 13.64145 39.605522 11.99622 -3.7825863 21.715593 1.8173741 -1.0534956 4.2174087 -3.848155 -3.3293324 -19.677143 -25.665419 8.675952 0.23717217 9.587003 -3.484557 28.051788 26.413715 -12.5279455 29.82399 23.555971 28.739014 -8.996967 -11.484149 0.79912835 -8.218096 -19.871822 16.69602 -22.1597 5.6993127 33.980858 -16.136402 10.186023 11.000209 -6.000881 22.120804 -6.513365 13.470985 15.180196 -41.233555 11.316507 -7.591536 -2.082636 -32.928673 16.625126 10.441281 -9.1702795 -24.851473 -5.79225 -11.885164 13.135297 8.164109 -2.1768475 12.917217 -3.741483 24.709671 -10.066583 -5.3820887 9.079028 24.89223 6.4578257 -4.3506045 -4.0247803 24.336325 1.26641 13.336726 -6.848964 18.832941 -0.5971005 -30.175339 -11.853421 -5.584358 14.259623 -3.268879 -4.6719913 16.759346 19.150396 -18.332037 10.501663 -25.870079 -4.8450637 5.602485 -17.372627 -15.013187 12.632397 23.310635 35.62638 31.28351 7.118823 8.632763 8.326355 10.660615 -55.219498 38.383587 30.580954 -15.262803 31.105717 15.925554 -1.2561696 -35.666748 30.177242 42.41307 -3.504787 4.218173 6.1942143 59.951458 35.33449 -23.414696 -0.24259031 -1.9716604 21.989977 34.24237 -64.65888 -12.859657 25.68766 -47.748974 7.384339 -5.100959 2.7387965 -48.43535 19.957558 9.306147 0.18310319 31.814886 40.845383 57.417953 -21.004131 -51.364178 11.470218 -17.88359 -22.748068 12.898065 -5.6961646 28.911123 32.66513 -28.637323 5.897359 19.288788 37.060104 3.9655185 8.166641 -18.49619 -9.640433 43.110195 32.641483 -15.335053 -16.258533 -8.950839 2.3745203 -27.09941 -1.9778295 23.920015 5.241163 -8.927738 -5.0166206 3.8296442 4.469556 7.697859 38.666927 14.665854 -6.073493 3.641582 10.582986 20.269936 1.8570205 5.342914 13.482342 -5.233213 -0.8075429 18.964014 26.047039 2.6154225 -5.5483694 4.6814804 -8.824623 8.589019 10.266146 -13.749583 7.2986927 -5.1128087 -25.645145 6.0525255 0.6369874 5.4493446 -1.0687246 27.2152 -9.103937 -4.372301 22.175846 -19.060007 19.694332 -35.671997 6.5007954 -18.650297 9.937082 2.37271 11.056482 3.1794283 9.541813 -10.56574 -14.667833 6.1435723 4.6096554 20.444456 -16.113268 -23.631376 -26.353142 -5.926833 10.065052 -0.0016989708 -13.129624 3.2468915 10.550921 0.23732443 -6.8175216 -10.387086 19.173182 11.92959 0.46412045 -2.2395165 8.6897135 9.845771 0.46953782 13.534336 -29.102558 -13.220591 -3.139633 -10.852438 -31.17746 -10.177371 -1.7370379 5.5010843 14.056502 16.8044 12.498406 20.18915 -9.684397 -11.889927 -5.476094 14.073511 5.4797516 14.577952 31.173748 -4.9314938 -6.2005033 16.713812 6.0040164 -24.713755 20.891472 -15.85488 -4.689663 23.97095 -12.524324 -7.3169894 -9.505572 36.26358 20.88767 25.334572 1.6304939 27.467323 3.5711203 2.1440675 -27.855059 1.4383972 9.797755 14.277082 9.687568	Alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of an alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).
19859	-2.2244456 0.45679805 -1.8058834 -1.6278545 1.0529232 -2.921062 -2.6576183 1.45696 -1.3227351 -0.29258007 2.107992 -2.8415701 0.12381639 3.6674113 2.3762374 0.95739436 1.5613586 -0.09195451 -6.3745766 1.9238596 -3.3685162 -1.5938557 1.1520262 -3.3361087 1.0893799 -0.2550187 -1.5145316 3.6422632 0.28966838 -0.6675678 -0.9425257 -1.1973274 3.2404437 2.098883 -0.15860073 2.14441 0.6830641 0.67418325 0.46749052 -1.4537768 -1.5665693 -1.1968718 -0.5220263 -3.553653 -0.24154931 -1.3136379 4.0913706 -2.3983574 0.19079798 3.1268668 2.581628 0.11423913 3.0057378 2.4785326 -0.38023227 1.0858545 -3.375877 -1.9090333 -2.3189514 -0.45351407 -1.1553001 0.8984511 0.09722997 0.08351113 -0.42653745 0.39681265 0.6285685 0.23051056 -1.3833348 2.8010604 1.4264112 1.656195 0.13568783 0.17281136 -1.4383838 -1.4113176 -0.81734455 2.3764644 5.3009377 2.381824 1.4413558 -1.863915 -0.5892535 -1.2104826 -0.2376606 -1.4798151 0.1776692 -0.28193748 4.13104 -0.49205425 0.09234266 -3.4663467 -0.083169475 0.23024918 0.5622886 1.8006976 -1.0385435 0.50635016 -2.6887314 0.42890862 0.7827879 -1.758469 -3.6787233 -1.8337677 1.8536078 0.7172433 -0.45227215 -0.7997568 1.0096045 0.15509109 -2.1437707 -2.4859247 -1.4428777 -0.95012695 2.7931268 -1.9394438 1.5256925 0.27852824 0.76152056 2.261735 1.3646319 -1.8866444 -3.2676358 -1.1017278 2.9087517 -2.2881968 1.59797 1.8716317 -1.1027312 1.0624967 1.4313285 -1.4584708 -4.499441 0.7155803 3.8094547 3.0505242 -0.51200366 -2.5917816 1.8602104 2.216203 -1.3447212 -0.45676908 -0.13365509 1.3349379 3.9650211 -3.680582 -1.1472427 1.5081518 -3.8966532 0.2121583 3.258108 -2.2720454 -6.059813 0.58806616 -0.14857918 0.32681668 3.3149836 -0.6829631 -2.1354601 -2.469153 0.59548056 -0.8075843 -1.8522519 -1.1219004 2.1279454 -1.9367299 4.8070736 1.74359 -0.99901795 -1.6034087 -0.5920986 0.1820831 4.135461 -2.3548682 2.78516 -2.2431345 1.2204251 -1.6460232 -2.41707 1.2767192 2.7475984 0.06785396 -2.4134877 -1.7775083 2.819874 -0.39880842 -3.4410105 1.3438579 -0.88487166 0.42320448 3.8671317 -0.5732238 -0.17299542 -0.35792136 -4.156588 -0.61382633 1.7785889 -1.9773641 -1.0493608 -1.086251 1.764157 -4.9345565 3.0072033 0.5565681 0.16452608 -0.26682052 -1.7578777 -1.0384167 2.0626955 0.44387597 -3.1947637 4.4751034 1.085226 0.8024441 3.046666 -0.17463352 -1.197777 0.858133 -0.9658123 -1.0541707 2.807958 -4.7869935 -2.395171 -0.33690187 -2.3982232 -0.34987837 2.8215694 -3.3117101 1.7917312 -2.838596 2.766539 3.6976047 1.7332531 0.27889198 -1.378723 -0.087278366 -0.4913844 0.8469424 -0.09135758 0.8620854 0.896568 -3.8227246 -1.0710025 1.5208524 -0.10739824 -0.5304013 2.226554 0.47111052 -2.1256592 1.2183117 0.78253543 2.9177988 2.5553918 -0.2394727 -2.54017 -0.5294688 1.6629958 -3.2582722 1.444306 -2.334167 -0.43045223 -0.3505087 -1.7591848 1.5248704 -4.3811703 -0.578974 -0.9370521 0.7237024 0.98895806 2.0447145 1.9841217 -2.5096164 0.5888276 5.7819242 5.364216 -2.819305 1.765441 2.9413173 -0.8291775 -0.77984864 -4.6943126 -4.117278 -3.4678302 1.7898073 1.4220341 -1.4948578 1.9039148 -1.5271598 2.1283937 -0.5757326 0.3320707 1.4986238 2.608468 -2.7966182 2.185917 -0.9725328 1.7717141 1.17271 1.2558266 0.6178849	4-bromo-2-chlorophenol is a halophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by chlorine and bromine, respectively. It is a halophenol, a member of monochlorobenzenes and an organobromine compound.
118987340	1.7472677 1.8401251 1.8167506 -2.0602725 -4.614078 -3.9867995 0.785869 2.264246 -1.5441055 3.0714064 3.5066285 -1.6476126 1.7120053 -3.0330908 -0.51474226 -3.3018506 -0.036468886 -0.54691607 -2.777217 2.0583427 -3.8540952 -4.1049843 -2.66402 -4.247779 -2.6411345 1.7363372 1.7455695 3.3420663 -1.7391013 -4.747072 -4.2162504 -3.7111325 0.9144462 2.473877 2.5170243 2.1039622 -0.16658661 2.9310837 1.7924927 6.2854724 -2.8922808 -1.0736934 0.93937665 -0.037338097 -1.7319838 2.6603196 1.5280485 -1.7482929 -3.774305 -1.3247546 5.852068 0.17835996 2.1879663 3.808821 3.137347 1.248262 0.657494 -1.9022319 -0.76233447 -0.033794142 1.4583399 -1.38205 -0.89742297 1.052288 -1.7509518 2.4374366 2.3111105 0.4201524 2.0117908 -1.6824578 2.910027 2.8699849 -4.346834 -1.8069046 -3.4812393 -1.8763398 -3.4323795 -0.64359826 0.17722943 1.4419721 -2.1512322 -4.362056 -1.3500173 1.1133059 1.931445 -1.8167262 -2.010987 3.0732899 -0.06671348 0.9307103 -0.63148504 1.0397618 0.11198945 2.1006427 -2.4379613 1.0703536 2.6625807 -2.7641652 -1.7858099 -0.4714251 3.2097666 -1.3403633 -2.0833788 -2.4830275 -3.1778653 -1.4888542 -0.7161963 -1.600917 0.84541166 3.1243925 -0.85272205 -0.28834552 -3.1234775 0.18042837 1.0042905 1.5148624 1.123705 -0.62986106 1.5047433 1.6196661 2.973716 -2.8730586 -1.4039586 -2.08209 -0.35738927 -2.8969078 3.3082316 3.8113418 0.26739517 0.9466194 2.9148235 -1.8393666 -3.7536821 1.9827446 1.9560176 1.337678 1.4526944 -1.5069101 6.247409 0.04250446 0.4776581 0.5829068 -0.60245126 3.9559817 4.637371 -4.8481183 -0.90433073 3.2981157 1.8874245 0.3858554 -0.040208273 0.012568362 -2.8638875 -1.8413631 0.8198346 1.3507749 3.3146145 1.3140343 1.7503424 -0.1481113 -4.8750777 2.039028 -0.2629698 -1.7632132 0.68217117 -5.5987163 3.9181902 3.2225082 -3.7332616 1.912517 -0.3572091 1.5229034 1.4231324 1.159805 1.0882164 -0.55649126 3.8806257 3.0693622 1.474046 -3.1104617 3.3955572 -0.8556012 -3.1070318 0.32153684 -0.32567856 -0.45872897 -4.6155515 1.995541 1.0405585 1.8086572 4.383749 5.041503 1.6105242 0.03764778 -3.0904913 1.4971545 4.120379 0.7210023 0.5866591 -1.4376446 -4.816212 -0.96761006 2.258537 4.08247 -1.1726606 -1.8465891 2.4019322 0.219868 2.2269442 2.5194926 -0.8722675 0.60667026 1.3514559 -0.6793567 4.7123075 -1.7563479 -3.8291962 -1.9248708 2.7353332 2.5449739 1.5354824 1.5184832 -3.0150497 2.6412737 -5.41478 0.15939373 1.0689535 0.76125383 -2.176409 -0.18829897 1.2129629 3.1410165 -1.785273 -0.83852375 1.4140571 -0.982491 1.9044319 -1.7247417 -1.032438 -0.17360225 3.206273 -1.0195874 -2.3751266 -0.5771904 1.1772213 -2.3026407 0.8608093 2.0170407 -2.9874268 -0.19816408 3.8319902 1.6245081 0.2381247 1.4169259 -0.88975424 0.4162851 2.7629948 -1.985473 0.74824655 -2.7197206 1.5704037 -3.0839686 0.25799403 -1.6145834 -0.95280147 0.8464411 0.83308536 0.24731293 3.090266 -1.7973067 -1.7954123 2.067544 5.045022 5.0642996 1.8312203 -0.5290424 2.0813563 -0.65140057 -2.7570596 -1.3355972 -2.2590683 0.42020774 -2.607076 -1.7780684 2.7259166 -1.0703168 0.80564797 -0.32249615 0.7700784 0.6980057 7.49311 0.1831944 1.1351714 -2.1590204 0.5651392 -2.0211484 -0.1035084 1.1820034 4.6276455 1.1434529	2-(phosphinatomethylidene)succinate(3-) is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of 2-(phosphinomethylidene)butanedioic acid; major species at pH 7.3. It is a conjugate base of a 2-(phosphinomethylidene)succinic acid.
135567478	2.183217 15.0775385 5.0973444 -15.886949 8.31659 -20.612808 -11.993703 11.58368 -9.871476 10.341919 15.066139 -21.582306 -2.8985245 0.8604833 -3.275065 -7.708374 0.5237631 6.0144687 -33.445614 6.0552707 -22.159307 -13.952843 -1.656277 -34.344234 -10.992022 17.947826 3.202443 20.964006 -10.908314 -14.279284 1.7296239 -9.641804 1.5999316 18.200691 17.973255 14.453349 -7.1297383 33.527863 -7.1426244 15.266055 -12.735147 -18.963829 -1.0045598 -5.35708 -24.608389 -4.6829667 -1.9102015 7.2472095 -1.4548755 23.067766 20.341452 10.964904 19.18778 9.953478 15.094082 -12.772463 3.974571 -2.6362681 -2.763662 -8.068983 -1.9254812 -25.694952 4.9887705 27.965744 11.746661 1.8951123 1.0250304 -1.953424 5.9274926 -4.709512 -3.4442186 0.9615133 -11.565147 16.434717 -7.437561 -3.1020129 -7.694091 17.403963 6.1118774 4.2249355 -14.189087 -8.919191 0.9785605 13.412149 8.822377 -5.1559253 14.117114 9.331144 34.41832 -12.979937 1.012776 5.3472147 12.078973 -1.5254413 3.3274846 -2.5214875 7.725706 0.46692848 6.2871895 18.439152 16.286467 10.070014 -14.516358 -3.5677452 -13.281289 14.058429 3.0061593 7.746529 8.646355 23.174936 -15.915054 11.646313 -15.624819 -6.7142367 9.956333 -9.916241 -7.7380776 10.936481 16.9005 23.68624 29.591536 8.137046 -25.950777 -4.429336 11.841931 -40.27245 24.11371 30.500816 -0.9038938 17.678125 27.012968 -13.558421 -17.655485 18.873285 25.130869 -0.5870993 9.699315 1.2342955 33.302803 1.8946205 -18.56633 4.4519095 6.307137 16.888113 38.261414 -41.07082 -15.290427 31.67899 -25.79003 6.558258 14.611685 -4.1618576 -19.02285 11.30146 -14.054679 9.758276 22.000645 28.777308 38.09554 -5.3149385 -25.854084 3.29393 -17.566525 -17.107391 18.25009 1.9401168 31.499388 19.667126 -14.046605 13.854102 9.9106455 22.343618 5.734536 -1.6905727 -1.9968667 -6.642807 39.111683 16.367712 -32.17047 -29.453342 4.622002 4.843717 -15.735156 2.4552395 21.226017 8.995032 -6.4254174 -1.2794333 15.086941 20.828499 15.768946 28.167711 -6.600625 -4.332383 -1.5224888 5.0287447 2.155287 14.9492235 10.08823 5.657182 -12.6531 -4.8526125 10.159184 13.665991 6.43569 -16.180174 -3.0402546 -0.6758557 3.4744632 6.0398536 -8.593115 -1.0309882 8.981901 -17.441006 0.83978677 6.4097047 -20.45862 0.3491571 16.243456 -13.417183 -4.535497 5.583985 -14.24654 8.984959 -42.822998 -0.06909564 -12.105006 1.6654992 -11.550606 18.04131 1.4976661 13.263027 -9.745334 -10.283882 0.21042305 2.0426862 25.869192 4.67329 -13.427657 0.6802242 -2.0534756 -9.46922 7.317194 -2.9277935 13.486066 7.802519 9.291648 -7.9900374 -13.340229 16.421455 14.025501 5.403839 1.1152501 7.232233 -0.24533217 -3.0054812 14.127376 -26.584997 -17.031158 -9.197032 -0.39937478 -13.194524 -2.9829042 -9.11996 9.084198 -5.9785686 4.179597 -11.766473 21.043856 -6.527563 -8.299053 -8.067387 3.2154505 7.0881624 18.845837 25.912619 -8.455832 -10.614229 17.907326 -6.190587 -15.145498 -6.7574015 -10.845541 -0.52883923 26.91929 4.2837934 -0.09448768 -5.62218 19.239914 14.986107 21.573542 5.823374 25.562206 -3.9434276 11.854911 -25.997908 10.154472 2.4730408 13.708368 15.22726	1-O-{4-O-[4-(trifluoromethyl)benzyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-[4-(trifluromethyl)benzyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
90472083	0.07645704 9.691364 -3.9374738 0.08124409 2.2012649 -12.067657 -3.8696861 7.049852 6.7749863 -0.10193227 5.204045 -8.633047 0.037576444 16.782164 3.7439556 -0.23886742 7.596524 0.6830352 -22.287859 11.685099 -7.9242787 -7.7445846 -5.6945143 -6.562299 -5.2329183 -2.1128871 -2.6110163 12.048643 -1.9346769 -6.254732 -1.1195693 -0.43286383 7.231795 6.5344653 9.218467 4.7024026 2.0964901 6.431888 -1.7705243 -3.3038762 -2.0387063 2.2524788 -1.104374 -7.695887 -4.371134 -1.7694044 6.8883243 -1.4399047 2.2892315 4.679291 9.21901 -4.569648 6.2787 6.917809 3.9723825 -4.7697043 -5.3461823 -6.6702504 -8.909717 -2.9196577 -1.8017219 1.1743139 2.0256798 5.3521423 -4.9058104 1.782911 -0.99434525 4.819145 1.5772042 1.0048358 2.0292609 4.110461 -5.911756 1.5799855 -1.9855664 -1.68596 -9.611238 8.685952 10.49541 8.784054 -1.0493898 -6.9002166 2.4410868 3.1765716 -4.125679 -2.915488 7.898017 1.0692118 9.919617 -7.122057 -1.9852153 -1.8151983 1.1503472 1.0837847 -2.9351604 3.1204515 3.474369 -1.2026851 -2.7470374 -0.90892494 0.7375131 -2.42003 -13.032991 -3.3920898 7.896658 0.30090255 3.933716 -5.699649 0.69495696 8.092729 -6.37163 -4.286862 -1.723873 -1.8421962 11.671227 -5.4850583 2.8348703 -0.082900204 7.5658445 7.72608 8.040867 -1.6970538 -16.367645 -3.258133 9.734441 -12.814414 13.6434145 5.751614 -1.9384158 9.408941 7.4897523 -0.49267253 -15.402815 10.164359 18.156681 4.527416 7.3521338 -3.6310174 9.37935 15.731192 -1.6157186 -2.8826663 0.124241285 6.9026423 17.970228 -6.03576 -3.610358 12.802 -11.470115 1.810788 10.213499 1.0291642 -21.99485 -1.3439517 -1.6808393 2.3331423 13.886908 5.4680686 4.529257 -7.522543 -5.6374145 -0.0013913363 -15.315013 -3.5365818 5.0497766 -9.714375 18.048277 6.599709 -7.2180004 -3.9811897 1.5267705 2.2067766 10.734894 -7.339374 3.761309 -4.8400908 8.972272 3.2780867 1.1368424 4.583938 3.317369 0.7984473 -3.379021 -2.8578675 8.404728 -4.8913856 -5.074273 1.0365 0.3498864 -2.48077 10.936391 1.8035823 0.29774117 -1.5331912 -8.054707 4.8663006 1.8823524 -6.155658 -4.2170243 -0.42112926 1.36697 -11.12753 7.3768106 5.2469153 5.4247365 4.0342155 -0.19067943 -5.248262 6.252246 7.2940745 -1.1565945 7.93488 -1.6723806 3.9218683 4.047951 2.7450657 -0.76939154 4.995452 -0.8096508 -4.9273124 -0.69702786 -12.800045 -5.580596 0.99575394 -8.062888 -7.295543 0.8608229 -8.020221 5.2818327 -6.8084044 3.0781245 8.040976 2.9073288 1.6187828 -4.790971 -1.4549435 5.292434 0.59854245 -2.1267629 -0.42037714 2.926847 -10.842004 -5.3243895 -0.088453226 3.327248 -3.362609 4.6487117 -0.5315383 -3.6250207 1.6486574 3.939185 6.8862534 4.3033967 -0.6359745 -3.8743606 3.8419268 2.2523856 -14.754794 0.85437 -3.20126 -2.7411044 -2.7245576 -5.703556 2.3539228 -6.9275703 -2.9430485 0.94901294 0.46069753 1.1545627 1.2794241 5.3053975 -0.38201028 2.4740062 5.433164 15.511429 -0.6812769 5.7104006 -1.0489539 -0.90230274 -1.5659004 -4.523423 -11.33654 -9.591993 4.275057 4.501836 -10.472217 -0.21377538 -3.4080267 6.982544 -2.3263507 -0.34777784 -1.8572947 14.513046 -7.005925 2.96415 -6.3006153 -1.2433785 2.3967848 2.6410446 4.152976	5-bromo-4-chloro-3-indolyl thymidine 3'-phosphate is a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate that is the mono-(5-bromo-4-chloro-indol-3-yl) ester of thymidine 3'-phosphate. It has a role as a chromogenic compound. It is a bromoindole, a chloroindole and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It derives from a thymidine 3'-monophosphate.
45934309	6.7919235 19.210302 3.3355172 -10.294925 6.911725 -23.45484 -6.1659756 15.801054 -0.7656039 9.289826 14.498386 -19.901325 -1.3163799 2.3328722 -1.9982555 -9.362519 1.7476966 9.223772 -31.637165 6.6405597 -14.725541 -12.105786 -7.194867 -23.162643 -11.262168 12.829851 -2.0139196 19.58698 -11.719646 -15.260735 1.637336 -6.887821 -0.13597977 14.746576 21.256378 9.362921 -7.0191584 28.059376 -2.0272686 7.467984 -10.419806 -8.379849 -3.7348735 -8.912657 -24.70173 -1.3347554 -1.2274321 7.327954 -1.4540293 15.547638 21.453953 4.4862757 13.229732 12.754627 16.517305 -14.45514 0.06476715 -4.946978 -6.324437 -8.972662 -0.76838017 -21.93918 6.2517743 26.24098 5.124291 1.3292552 1.0946333 -0.34610513 10.563971 -2.5876873 0.99963427 1.2834499 -18.242407 15.108808 -4.14846 0.82917345 -12.692633 18.257027 3.7970471 6.329226 -13.669962 -9.701692 -0.48413974 12.537895 2.3451192 -0.7001257 14.810426 10.559245 26.333797 -16.16907 2.5607476 6.8773403 12.257355 -0.7764782 -3.1483288 -2.4863064 12.354129 -3.3753211 12.725733 10.823292 13.605491 10.335032 -17.278751 -1.9899031 -12.940589 7.2697625 7.6863317 -0.12389746 7.4444795 24.074173 -13.631117 6.872781 -15.83155 -3.7388463 13.512043 -2.2599533 -4.2789145 5.310207 18.145992 18.561604 26.852398 4.5845037 -25.953842 -2.7116587 12.717234 -33.749664 26.573359 25.648535 0.8919209 20.992329 21.792492 -7.7212105 -16.316927 17.051815 28.893932 -2.4024558 14.409393 7.2952843 31.399958 9.341106 -11.026948 -0.53710175 0.65203035 11.939876 34.10048 -29.468117 -11.060382 32.605087 -23.57016 5.4780674 16.437344 1.5697365 -24.209743 3.9496722 -11.602612 12.376322 22.469677 27.5015 35.09165 -8.127518 -23.804653 1.5730959 -22.944878 -14.984573 15.50938 -4.8228936 30.93308 19.94841 -15.385995 10.580931 14.035068 18.022541 5.0287867 -1.7776084 -4.7717624 -3.988057 33.811707 11.490577 -16.874537 -18.05183 -1.1810668 2.1004953 -12.258008 0.19907582 17.173504 6.295716 -1.3051038 -2.3543224 10.327943 10.02243 11.772256 24.440813 -1.2870041 -0.9177917 -4.234163 6.6305637 4.0845222 8.990538 4.0199113 2.2098927 -16.751116 -7.6194105 10.981714 14.93197 8.84691 -8.838208 2.1117454 -2.2716904 4.9487467 9.135168 -5.7698393 -0.64218986 6.639608 -11.008704 -2.2782278 5.238266 -11.709056 2.0065613 21.362999 -8.539381 -8.868855 -0.6746317 -12.774804 11.608898 -35.680923 -2.764963 -13.534202 -0.90501684 -8.591785 9.049445 3.487836 10.071849 -9.788681 -7.9262767 -2.0293627 1.6817868 29.058445 -0.6941954 -11.382097 -2.0580125 0.66378355 -8.291042 2.56993 -6.0921116 10.509617 3.0754387 5.6141963 -8.691695 -6.0838294 10.900581 14.458129 2.1107538 -0.76773274 3.260107 5.0306625 3.7055314 8.251646 -24.053387 -15.097419 -6.787099 0.28380173 -11.642529 -1.5504272 -6.792764 13.476179 -4.82356 2.4679294 -9.219839 13.946193 -6.1849055 -8.210584 -2.3695345 8.350135 -0.045768004 14.541359 26.657127 -5.955728 -17.349785 13.109504 -2.9701946 -3.9426863 -9.27566 -9.346162 -3.9542189 18.716602 -0.5104954 3.2651367 -9.276436 13.891681 6.7113523 16.505003 -0.6249367 20.690735 -4.578924 9.492351 -19.666004 5.1487885 -0.31269073 9.126051 13.707283	CDP-dipalmitoyl-sn-glycerol is a CDP-diacylglycerol in which both of the phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It has a role as a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a CDP-dipalmitoyl-sn-glycerol(2-).
14408028	-0.3169291 1.7085983 -0.5577359 -2.5613136 -1.045652 -2.5881147 -0.44401973 1.7585484 -1.428366 0.82665443 0.85488 -3.9669821 -0.20650193 -0.04176101 -0.68812484 -1.3902711 0.02721341 -0.13928577 -4.078256 1.0184091 -2.4291203 -2.6919467 -0.8299835 -4.082044 -1.235744 1.5398049 0.7649091 3.1224694 -1.9356207 -2.830337 -0.118201494 -1.7041175 -0.20498447 3.236493 2.3666313 2.8396442 -1.4705133 3.7960339 -1.0146341 3.033217 -1.425132 -1.2827426 -0.33320647 -1.1798021 -4.000385 0.14080985 -0.27893442 1.1979731 -0.2448422 3.0095751 2.2259705 1.048262 1.6594412 2.4276586 1.4043941 -0.7761507 1.321592 -0.014404878 0.40050116 -1.7309582 -0.36628675 -4.293797 1.8755312 4.3648586 -0.070642255 0.27686962 1.5559648 0.1464598 0.7152924 -0.25677475 0.8907138 1.8660183 -2.5432272 1.0239229 -1.3160131 -0.906431 -1.3196641 1.8489981 0.8382102 1.6606892 -2.324215 -1.2529864 -0.264577 2.3438718 1.2425747 -1.8375851 0.5927857 1.581175 4.087231 -1.408697 -0.56758434 0.95530725 1.1735122 0.47295654 0.24365081 1.0929294 0.057934105 -0.110067666 -0.06228572 1.276572 1.5992709 0.17057827 -2.4045203 -1.7255452 -1.7106638 0.94783854 -1.5747924 1.0906844 0.07811584 2.2314696 -1.6835853 -0.2729138 -3.0297291 -0.62504715 -0.17670316 -0.75626534 -0.11602771 2.0266306 0.9762014 3.1710863 2.1030056 1.527849 -2.3358061 -0.05201237 0.12919793 -3.21167 2.827538 3.7933486 -1.332774 0.82959914 3.8313603 -1.1423166 -2.361639 0.80879706 2.3706088 -0.9209876 0.10088523 1.1674402 6.230868 -0.10558138 -2.268847 0.15595439 -0.5445955 2.6234984 3.6879785 -5.728884 -1.854676 2.534509 -2.3597791 0.9633653 0.47335607 -1.0793548 -4.2820663 1.8613986 -0.40240735 0.5057442 2.862127 3.5083663 4.268527 -0.7738538 -4.031835 0.9110922 -1.0816433 -2.825325 1.2643458 -0.8426033 3.5293803 2.352763 -1.4943398 1.6120468 0.4677414 3.0953677 0.40139 0.35514417 -1.2448422 -0.6184295 4.815706 2.91963 -3.7088754 -4.3795795 1.1045762 -0.8023464 -2.8082175 1.2015555 2.9425812 1.8340318 -1.7328644 0.79260796 1.5914408 3.2666934 2.222765 4.228767 -0.28625995 -1.2010677 -0.2604873 0.41053608 1.7133952 2.3278916 1.4960303 -0.15551618 -2.3021655 0.4792517 1.19486 2.412505 -0.03165094 -2.0676813 0.8144987 0.048979364 1.1560704 0.8444208 0.35189217 0.23235624 0.31065 -2.3739204 1.1955304 -0.3092092 -2.7110407 -0.61883926 3.103965 -0.91081417 -1.1337554 1.8754864 -1.852859 2.550018 -5.6108317 0.41978556 -1.3974489 2.0582407 -2.43968 2.2157576 0.6739683 1.003784 -2.2044997 -1.8770893 1.2038805 -0.28761673 3.0762835 0.15279242 -1.7355438 -0.7066941 -0.8182975 0.25173673 0.53344226 -0.23565826 2.0523756 -0.5372506 -0.24614632 -0.70936626 -2.0602732 0.73959494 3.072734 0.12351085 -1.0701971 1.4812738 -0.08596669 -1.0735309 3.030023 -1.6112517 -1.407145 -0.608969 0.8254932 -2.4735425 -0.45577607 -0.55160517 0.90176976 1.2046062 1.7455555 -1.8712837 2.2814538 -1.8702357 -0.9974681 -0.8365354 0.7807531 1.3706744 2.184093 2.7847133 -0.9630984 -0.84460795 0.32358575 -1.5528052 -2.9372585 0.60725635 0.45825857 -0.1353497 3.0307357 0.088035636 -0.66956586 0.16805361 2.8257167 1.105625 3.6175823 0.081624106 3.0701895 -1.9119378 -0.504895 -4.13589 0.7208089 -0.04126451 2.2836504 2.1381307	(6S)-6-hydroxyheptanoic acid is a 6-hydroxyheptanoic acid that has S configuration at the chiral centre. It is an enantiomer of a (6R)-6-hydroxyheptanoic acid.
11865410	3.4996712 7.9751387 -0.5792069 -4.659209 -0.54739803 -6.6536007 -4.2112994 3.6393304 -3.7835562 4.5972905 4.2851453 -6.760572 -1.0981791 3.084277 -1.2384436 -2.5220504 3.4744809 2.3698971 -11.158813 3.4468067 -6.2597957 -7.7824745 -2.9994457 -9.581307 -4.7504873 7.2445807 3.1184256 10.480353 -2.9262433 -5.7857914 -0.47124815 -5.361822 -0.5423267 7.444622 9.865451 4.158959 -2.633664 8.9484415 -3.9490752 4.7127647 -3.0608182 -5.038767 2.9031277 -0.006583631 -8.495928 0.08981694 -0.7115083 1.70382 -0.8553535 5.9734488 6.8933306 1.83526 6.414054 4.6653485 3.196649 -2.0374603 1.9320313 -0.22919443 -0.43897742 -3.1162581 0.76476187 -8.308571 0.3051148 9.668131 2.7591069 -2.3114552 1.6990554 1.3829045 2.6079166 -5.685771 1.6778784 1.9857879 -5.6603446 1.5615052 -0.3089816 -0.8984437 -4.3921494 7.14359 2.0295775 1.6249398 -5.606197 -4.0659285 1.109777 5.9319525 2.2930074 -2.6188536 1.2914317 0.8095164 9.174316 -6.1891055 1.7534148 3.9775882 3.825064 -1.1351427 -1.7649091 1.9659165 -0.3884019 0.031417377 1.0940136 1.5362005 4.312086 -0.40053803 -6.6137133 -2.856166 -1.8594936 4.7814517 -2.1872363 1.061825 1.5949575 7.9933615 -6.615413 0.48942584 -6.1864214 -2.1200233 3.4981775 -2.6149614 -1.8085858 3.5879807 5.753394 7.4512544 9.527995 2.1916199 -5.323407 -1.348356 4.803529 -12.616744 8.330656 9.109024 -3.6298122 5.5005374 8.873715 -3.411366 -5.7829394 2.8038993 8.903155 -1.1884054 4.692888 2.5251057 11.284073 3.034703 -2.907338 0.37699476 0.2471515 7.0751133 8.511842 -9.620539 -4.022825 8.344794 -5.8103824 1.490044 1.7077148 -0.36315143 -9.093165 1.7764053 -3.206894 0.74101996 6.457675 7.67085 11.141936 -3.5291443 -11.100165 3.9454849 -3.842939 -6.2186 3.6840234 -2.048269 7.7507153 6.839401 -5.213997 4.1748366 0.25868616 8.474072 0.35619566 0.58031595 -1.9296794 -0.47858953 9.1786785 6.2732615 -5.980327 -6.6774397 1.7869788 1.366412 -8.202286 1.4298594 6.1510506 1.5610771 -2.5527923 -1.3354146 5.1565666 7.2187777 4.089659 10.792936 -0.07826589 -1.2102593 -1.048533 4.478998 3.5928624 4.5096955 3.8064787 1.0938165 -2.3425262 -1.5350816 3.1924808 4.003309 2.581601 -3.4150155 0.5537456 -2.0954916 1.8275796 0.6977449 -0.16995278 0.48682514 3.7812972 -7.361115 2.062426 -0.27082163 -4.005062 -5.0121584 2.9485524 -3.480367 -0.56954414 2.2998002 -3.6117532 5.669753 -12.597419 -0.741507 -5.374072 1.0717462 -5.190069 3.3776932 1.6267812 0.63581675 -1.4742836 -3.082686 1.3023922 -0.7423874 9.082522 -1.2433107 -4.3147902 -3.5695395 -1.4471165 -3.0134087 0.069805354 -2.4449878 4.6996655 1.6323152 0.132334 -0.6185425 -3.316688 3.102663 7.6319366 1.2721486 -2.9832292 4.125502 1.9257704 -2.0113041 8.58456 -5.599833 -6.6662893 -3.295438 1.6968284 -5.1390233 -2.3103244 -2.756061 2.004924 1.4269958 4.0707493 -4.51048 7.586354 -2.2948856 -3.4412823 -1.1068705 1.450343 2.5838606 3.3233094 7.705854 -0.66408 -3.2006674 3.4608822 -4.5585866 -6.8551893 -0.23159286 -1.9542817 -0.08583623 7.2023544 0.21615914 -1.5822791 -1.9560062 7.6853743 4.1408796 5.635509 0.27893284 8.750081 -1.3853081 0.7637099 -7.937333 4.11109 -1.2506309 4.326813 4.606125	Prostaglandin E1(1-) is conjugate base of prostaglandin E1. It has a role as a human metabolite. It is a conjugate base of a prostaglandin E1.
86289255	5.789292 8.467098 2.7547789 -6.590564 0.27641436 -6.261846 -4.666196 4.24806 -8.042137 7.9790525 13.596134 -7.7769003 2.5048935 0.49039584 0.53188163 -4.9408946 2.8495007 6.4656944 -12.486281 2.8270333 -4.988956 -4.6068063 -2.0134418 -10.839749 -7.249975 7.099612 1.1138214 12.939905 -7.209763 -6.4864073 -1.570969 -5.2927966 -2.7381518 5.2712827 12.591914 8.4243145 -1.1631856 13.705365 -3.0842357 6.4085374 -2.1777937 -8.365158 -1.9420389 -3.2754877 -9.736604 3.34714 1.669002 -0.12897637 -3.6066465 3.8679519 10.990221 3.672746 8.240671 5.9928694 5.5004997 -7.2431216 -1.3996313 -1.1057355 -2.3526442 -5.0042787 0.24871778 -10.352064 0.006996013 12.896812 5.4255333 1.494279 1.6653165 -1.2736835 6.085205 -7.1082993 3.1087723 -0.4841483 -5.1985435 3.7348955 -1.0780432 3.2778656 -5.189292 8.497673 3.7925851 2.2211545 -4.7481074 -2.132861 1.0614637 6.895361 0.9551113 -0.88587797 2.4852552 2.7050543 14.485929 -7.469812 0.8536263 4.4260893 8.604445 -2.7000391 -3.7408557 0.6139101 3.5433702 -0.6033446 4.9925804 5.9965873 6.6797123 3.2357602 -6.5435824 -2.6917663 -10.784 3.8964927 0.3905499 -1.9027728 6.169716 11.320557 -7.537428 1.4186181 -11.55201 -2.7941675 2.9796789 2.396182 -6.1248302 4.1217217 6.3413134 9.70376 15.960084 0.42204887 -5.201517 0.6728574 8.582107 -20.729246 12.349317 14.483284 -1.9885749 11.74663 12.376348 -8.101362 -6.100249 6.305609 10.045902 -2.298036 7.369603 1.2878393 14.29759 4.1510625 -3.8720524 0.9158107 0.69814146 5.1433816 11.352149 -17.727278 -3.7460296 14.206943 -8.9309225 0.41026467 2.1985605 0.38437438 -9.535328 -0.35067195 -3.3705528 4.3013906 3.7400215 12.006302 15.815696 -2.4519842 -11.509314 5.8075204 -6.037355 -6.5892844 9.680248 -0.6407713 4.7511816 9.93405 -7.3637996 6.9354215 4.0697956 9.57155 1.1883917 1.2156254 -1.4963696 -0.6795728 15.257324 4.537228 -5.5738144 -8.17328 0.13720603 4.2031927 -5.5023446 -1.6690974 7.147246 2.9737542 -2.2521665 -0.47273153 4.4137526 7.386958 2.4015293 13.414589 0.41736338 -1.4635524 -0.3025119 3.5907977 5.160027 4.55685 2.3932018 1.8967829 -6.9960647 -0.50497895 4.293147 3.061203 5.320698 -4.366047 0.014391445 -1.5354636 3.1572185 1.6702433 -5.23099 -0.05466891 6.3996406 -10.081126 1.5584819 -3.2064438 -1.4858999 -4.0271873 9.26129 -2.7683482 -4.651253 8.642032 -6.995051 4.2301903 -17.669157 2.5402346 -6.255889 -2.140798 -6.0198245 4.577118 3.5025296 3.4877255 -2.837301 -5.6885777 2.0949657 0.30340996 12.521895 -3.7343092 -7.029582 -4.0571766 -0.17506215 -1.1118357 2.3952117 -3.447297 3.133576 3.9807897 -0.24575573 0.8175158 -2.1747355 10.754205 7.986273 0.5433774 -0.09574965 -0.11501092 2.5262728 -4.3340592 7.037954 -5.9907517 -7.7859783 -5.7190204 4.4463663 -5.1465397 -2.0271523 -5.133701 6.3006387 -0.067927 3.6839597 -5.483577 7.204844 -4.467496 -5.0526834 -1.0636572 3.287425 -0.20696478 2.7135212 14.252651 -2.0039134 -4.849224 7.774304 -2.593697 -4.2233095 1.2832336 -6.4944005 -0.3153446 8.455979 4.998689 3.231905 -4.8768215 6.687352 6.5825863 6.6776524 2.7254148 5.861279 -1.7161295 6.252091 -3.0065804 1.5317415 3.3902526 2.6226437 5.3251715	1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-O-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate.
122391263	0.29722348 3.075206 -0.76314884 -2.875762 -3.2260656 -7.1611605 -1.0566757 1.9229919 -2.5257502 2.585178 4.496564 -4.829163 2.393853 -1.3223852 0.7789892 -1.7822493 2.749628 -0.9499536 -7.477688 4.350727 -2.9397895 -5.3954 -0.21709791 -7.410431 -3.5417156 1.0392475 3.761318 7.325976 -3.1409907 -5.311321 -1.9182069 -2.0249043 0.79176766 4.735983 4.6373425 4.444033 0.5266169 3.8814297 1.4628588 4.853273 -2.0036502 1.4426312 -0.745046 -1.4741907 -4.062906 1.8595492 -0.21116412 -0.31231955 -2.1145368 2.1931617 3.8841407 1.7660456 0.43360674 3.4802775 1.5787903 0.9626604 -0.6837822 2.380811 1.1211212 -2.499326 1.1483226 -2.6713154 2.33662 4.508491 -3.671399 2.1540854 3.1150832 2.0301776 2.9862971 -2.078175 3.805594 3.8189368 -5.2044973 -0.24596202 -2.9013593 -2.1874948 -5.8224382 2.8595583 2.8602393 4.2671227 -3.8254168 -3.5839887 -1.3116833 4.022203 2.454396 -3.983521 -4.849261 1.0175602 3.669643 -0.32483155 -0.13164587 -0.6374551 1.6926888 3.5578315 -0.6790093 0.47341686 0.3844695 -3.351406 -3.495609 0.017302833 3.0845234 -1.3783879 -3.6652217 -4.0876822 -0.7770146 0.45509857 -3.3039703 0.8132428 0.07137361 2.1409392 -1.3389735 -0.91899914 -5.3253717 -2.6478682 1.0551587 -1.7984195 -1.1825624 5.9223194 1.7927135 5.0551834 2.643425 -0.3114351 -0.12729296 -2.620067 1.6286674 -4.0891895 5.2229695 5.85601 -3.6954556 1.0674025 2.2594724 -1.022611 -5.8552876 2.9418855 4.2493696 -0.2111606 -0.57311916 -1.4999793 9.797239 2.0568013 -0.4838491 0.7931806 -0.5107388 3.8880758 5.663584 -9.755048 -3.6302128 3.5117936 -0.8516538 0.41544294 -0.6550692 -1.4456761 -4.4036126 1.5770977 2.001886 0.882571 3.9472647 3.6333094 5.910972 -2.5694993 -6.751155 1.9695197 1.0856731 -2.3720157 1.3099543 -2.693239 7.204123 4.774052 -3.3480139 0.6518972 -0.43210375 5.553178 2.117744 2.0313587 -1.6459194 0.5631372 7.222245 3.827162 -3.1084545 -3.8162947 2.6660278 -3.9697452 -6.9362593 0.79309 3.3394604 1.6210945 -5.220414 0.35956436 0.6547291 2.0041678 5.666501 5.085436 2.8950286 -1.2100828 0.7298608 2.764454 6.7929063 0.38418385 2.281822 -0.60233843 -2.7701347 1.2505143 1.4411793 3.235543 -1.1290853 -2.215736 2.8793077 -1.1698582 3.3272579 0.83597064 0.8611327 1.8877485 2.4207458 -1.9618791 5.224446 -1.1428145 -3.5609314 -3.5437217 3.8357127 -0.12701297 -0.29850915 4.9436502 -4.7098026 4.1311455 -5.4207196 2.8595924 -2.5591714 4.7461514 -1.4504226 2.9781291 1.845535 3.3862276 -2.3950784 -1.3923161 0.118554346 -1.7265229 1.4404783 -1.3110454 -5.6349015 -2.3344533 -0.75084835 -0.011988908 -1.1155487 0.14203721 1.8188455 -1.4022886 -1.3374406 -0.19210958 -4.161353 -0.014053958 4.8201 1.541877 -1.6501551 2.1748745 -0.9104609 -1.5991473 5.3622737 -2.540846 -0.20260921 -1.980697 0.4381871 -4.781373 -1.3362836 -1.8784769 -1.7749642 2.3244574 5.3547893 -0.92970407 2.5495818 -3.4465778 -1.4301192 0.051442742 2.4737966 3.7788026 1.3585851 3.068408 -2.3856387 -0.69804835 -1.7280196 -1.340693 -5.24996 3.9464545 1.1601455 0.30888918 1.2982519 -0.25313836 0.38860154 -0.06116774 2.0817993 1.4113007 4.770028 -2.2534633 1.8092601 -2.8024418 -1.2321811 -4.1545944 0.4741781 -0.4242094 5.1370287 3.0842957	(2Z,4E)-3-(2-carboxy-1-hydroxyethyl)-2,4-hexadienedioic acid is a tricarboxylic acid that is hexa-2,4-dienedioic acid which is substituted at position 3 by a 2-carboxy-1-hydroxyethyl group (the 2Z,4E isomer; a mixture of isomers at the carbon bearing the alcoholic hydroxy group). It has been produced from trans-caffeic acid using Aspergillus niger, but the conversion rate was increased 3.5 times by using a coculture of Streptomyces coelicolor and Aspergillus niger. It has a role as an Aspergillus metabolite. It is a tricarboxylic acid, a secondary alcohol and an olefinic compound.
3035848	1.8598232 6.3281674 0.58285975 -1.9210628 0.24732015 -10.5970745 -2.6124525 1.4976946 1.6892172 3.377527 2.1442237 -4.757433 -5.0091434 7.564875 1.7339473 -2.497298 4.0730257 -2.4015698 -8.907356 6.670007 -4.836934 -4.8452687 -9.1553135 -3.9093156 -3.6616597 2.8925772 0.12570304 5.443143 0.5139184 -4.300838 0.03793297 -1.375713 3.0220654 4.661755 8.363428 -0.3377793 0.99267435 3.2689166 0.7855991 0.52668446 -7.2154074 3.1490269 1.9558189 0.8870346 -1.8907473 0.7221093 3.4044523 -1.4828397 -2.364186 4.315657 6.3496094 -3.1223378 4.296484 0.3542717 4.671412 1.246686 -4.1055746 1.6248789 -5.1599283 -0.5954497 4.917271 -3.5355055 -1.5609341 3.1312819 -3.644549 2.1430547 -1.0873196 1.8150733 -1.8935542 -2.9657667 -0.40574706 3.868404 -5.2166986 -1.8266298 -0.5723055 -4.551528 -9.721294 6.816356 1.6445554 4.029837 -2.163944 -6.980405 -2.8354433 3.2346985 0.88994634 -2.5930712 4.125123 -0.3100503 6.0520186 -2.313363 -1.489489 -3.8939629 -1.0986001 2.333807 -2.9476337 1.9177195 1.4608281 1.300432 -3.1512346 -2.287538 2.9072995 -5.066843 -8.229031 0.5477694 5.599429 2.5932467 -0.25767747 -3.5826986 -0.38133344 4.2607493 -2.429928 1.279039 0.58095837 -2.3852627 11.725877 -5.7604012 1.689968 1.9049646 6.5520425 6.1852946 5.4108386 -2.0882168 -5.5308576 -0.42149115 5.757241 -12.646187 10.542509 5.5051565 -3.3369553 5.5333524 1.8533136 2.58505 -9.499162 8.1087 13.580784 4.8841558 4.262676 -3.1381245 7.615458 7.8815217 -2.7020144 1.0856264 5.389079 3.512881 12.009659 -3.4496584 -4.4095106 8.41109 -5.557013 2.3097386 6.415157 -0.102585904 -8.751556 -0.44824108 -0.45331827 0.95498306 8.187777 2.0159523 8.964126 -5.979226 -8.596055 1.1123955 -6.6796703 -1.6951747 1.6590048 -5.731374 17.012844 4.32512 -5.696531 -1.7702464 2.3249242 2.996016 6.909454 -0.072971806 -0.06952062 0.33254302 3.6060054 5.993635 -3.2290697 1.3484807 -0.062114526 1.1485821 -7.871356 -3.4611793 2.7931917 -5.207232 -1.3537182 -2.458686 -1.329489 0.0049305316 10.171707 1.6101143 2.483494 2.1821022 -3.673864 1.9601789 2.8469768 0.21301176 0.5255718 1.5196798 4.0216236 -4.457743 3.1695845 7.3074217 4.5340085 3.086543 2.2673435 -0.5570408 2.4672594 6.144882 0.30018795 0.51219445 -2.7632015 0.4422032 1.8529851 4.027411 -0.7444043 -0.785411 0.32655334 -2.987713 4.117745 -6.7836018 -3.3860362 -0.051995337 -2.319437 -6.456056 -3.1966066 -1.7682242 2.0311234 0.0492561 0.7652079 2.584521 2.3697028 1.8535707 -1.0042524 -0.50302064 1.6241308 -0.64285606 -4.4441547 -2.6115534 -2.101478 -6.9338436 -7.1915026 0.59151214 1.3691382 -0.68119943 3.0059404 0.15049466 -3.4158509 -1.8093488 4.400351 6.5729866 0.9438737 2.8818536 2.0380993 6.357067 2.6220713 -8.84698 -2.2079234 -2.3870542 -5.3856544 -2.6640248 -2.5823555 0.54537266 -3.5085716 -1.9168676 0.39797646 3.4583757 5.176797 2.2030845 0.78198767 -0.14749414 3.4754725 6.7394514 9.555134 2.7752142 1.2591453 -1.1403557 -2.3268409 0.7189409 -3.2416995 -3.9010627 -3.8397267 1.1499952 4.291813 -6.4193773 -1.4405354 -3.3766613 5.258488 1.836006 3.9414716 -2.4910648 11.043951 -1.3908273 2.1790547 -10.232728 -1.746828 -1.9173727 5.2351465 4.219029	(S)-nicotinium N-alpha-D-glucosiduronate is an N-glycosylpyridine that is the N-alpha-D-glucosiduronyl derivative of (S)-nicotine. It has a role as a metabolite. It is a N-glycosylpyridine and an iminium betaine. It derives from a (S)-nicotine.
52921816	4.974061 10.040933 1.7019244 -8.910305 -1.4220939 -7.1134496 -8.150678 2.6288362 -15.130405 10.1108265 17.638836 -10.338093 6.2046814 0.8638462 1.9289062 -5.2902846 5.666708 10.113729 -16.081814 2.4628563 -1.4441564 -1.4922074 1.901469 -15.1672535 -6.844758 9.720792 2.165291 16.087727 -7.541213 -8.027755 0.5426565 -8.389462 -4.903967 6.5785522 18.420456 11.266867 -2.3864336 16.491034 -0.80644214 9.639591 2.0864427 -15.3888035 -3.0324035 -2.085527 -13.471091 3.4418125 -1.4086512 3.243716 -4.1721954 7.357647 12.580242 9.033143 11.070599 9.6455 4.4531484 -9.80662 -2.1868105 0.8659352 1.4633718 -6.275928 -0.12335528 -15.591583 -1.5483207 19.254969 6.356033 1.3540756 1.730758 -0.36908823 6.748406 -14.251095 5.481655 -4.407629 -5.136906 4.018847 -1.2531111 4.5014024 -3.0349126 12.30874 5.9225783 3.0124822 -6.5686603 0.76291716 4.0211043 16.37805 3.7592437 -0.745249 -1.608044 -0.18895142 16.433647 -13.1876955 3.8895054 6.6095457 12.919246 -4.5434737 -2.6392684 -2.2813113 -1.2463274 1.1032181 3.773108 8.40793 6.842321 3.037026 -8.242473 -1.0696211 -13.185109 9.834158 -0.09283292 2.4547708 7.630897 12.005959 -6.9226346 4.727534 -16.238459 -7.3400664 -1.3266629 2.6456966 -10.305932 11.400065 9.898164 14.513155 21.117826 2.005149 2.4453254 1.1309505 13.512677 -27.859314 13.060063 19.8391 -6.0884266 15.035494 15.709837 -13.161199 -6.0532556 3.6684208 11.86286 -6.582371 7.123566 0.98725224 17.82077 4.649664 -5.8942595 0.73768103 4.844739 6.9221807 14.0038595 -23.265177 -7.199398 16.09376 -12.228286 -1.3144953 0.018091828 -3.4358752 -14.234621 3.8092062 -5.5963144 3.709546 1.2582605 13.949508 22.112373 -3.857453 -15.701521 8.258876 -3.4031403 -8.128414 14.780146 2.8827386 3.6867383 16.506962 -4.8294153 9.335523 1.1181067 10.659472 -1.1183994 5.089386 -0.54340804 3.071269 18.667255 4.14537 -13.05374 -9.7189 0.69817346 4.1232243 -6.483339 0.033714436 12.129458 4.382218 -5.944844 -2.3898916 7.4460053 11.998487 3.0501456 16.484081 -0.010506123 -2.3658876 3.2174633 8.244076 8.093804 7.746361 10.089073 4.212085 -2.6098266 2.459148 3.6099503 0.2749207 5.2611003 -10.288629 1.5342278 -6.8426857 3.4001975 -3.9799266 -6.5369716 3.821335 12.112038 -15.579154 6.004404 -5.9191194 -0.627578 -10.137719 10.122212 -7.166221 -6.5590515 14.611556 -9.811531 5.7251124 -26.2556 7.7804847 -12.221141 -2.7776897 -8.609507 9.769597 6.490027 2.3399086 -3.2545972 -8.225551 3.398553 1.0438163 16.422283 -3.082674 -11.816343 -6.9137383 -4.0828147 -3.5431302 3.2329447 -3.2746081 -0.23912752 7.464707 -1.5917706 -0.42155552 -6.743439 18.630491 13.268141 1.4818159 -2.6661403 3.098747 6.3233457 -8.266319 14.167302 -5.6135945 -14.682221 -9.433919 6.2488985 -7.7566204 -5.5664644 -6.6944995 4.0578575 1.9618222 9.289017 -8.674475 13.172202 -3.94596 -9.425858 -3.8042536 0.09035683 4.0921865 -4.1957664 20.188906 -2.9282346 1.3132977 12.679535 -8.343493 -10.993416 7.926749 -5.1083636 1.6980048 11.296445 12.083438 2.500334 -6.1112947 10.49903 11.804103 7.861761 2.3726315 7.543705 -0.64064574 6.8283615 -3.0189931 5.8718557 0.69879663 2.5012965 3.7166665	(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid is a very long-chain omega-3 fatty acid that is dotriacontapentaenoic acid having six double bonds located at positions 14, 17, 20, 23, 26 and 29 (the 14Z,17Z,20Z,23Z,26Z,29Z-isomer). It is an omega-3 fatty acid and a dotriacontahexaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoate.
159296	2.3360445 13.76446 0.41628495 -0.5211954 4.6302214 -16.917837 -3.4900904 9.08191 8.1861925 6.468581 6.726591 -10.513772 -4.3136263 11.573814 4.7412267 -1.7073473 3.5738535 -1.7604318 -21.126038 9.509249 -9.785955 -8.50003 -14.9358635 -3.3637693 -9.862929 0.9748153 -2.91454 7.0848784 0.16214964 -6.9799156 2.0827212 3.6934474 3.6191123 4.273597 13.067562 0.56593615 1.9877506 8.363484 2.7537787 -5.419215 -7.9926767 3.5093045 -4.083414 -3.575996 -8.721152 -0.030339465 3.8504972 0.2037541 0.42196453 5.412488 9.735697 -2.9791632 6.048405 5.5760818 9.425285 -3.0593727 -1.7190869 -1.8430004 -7.2251816 -7.375684 1.7935991 -5.470583 5.6708856 7.430589 -4.9390073 0.7366407 0.6950937 1.7343732 2.4827282 2.598315 -0.23806465 2.3313355 -10.735927 3.661402 -0.013363741 2.2305179 -10.453522 8.751798 2.1901908 4.0966954 -1.5111555 -4.9855733 0.75638163 3.9676638 -2.0082505 0.39670095 10.423656 2.1718352 7.503085 -7.3958306 -3.1336915 -3.8410628 3.2437613 -2.139842 -3.8024647 -1.0426899 8.406541 -1.9556893 2.022303 -1.63319 4.9126544 2.804688 -10.390865 -0.47367543 3.3062744 -2.4366534 4.6352606 -0.2857552 4.161947 8.851919 -7.9813337 -0.7916187 -2.4200528 -2.7178917 11.679085 -3.5368328 -0.5705128 0.5967684 10.844758 6.397866 10.163243 -0.56841934 -19.09239 0.82798636 7.626231 -9.340501 17.281733 7.0648394 -3.6440642 9.175049 3.662717 3.8189578 -10.541693 11.963278 19.247658 2.0640876 7.5461054 -2.4435954 12.955025 11.2953415 1.5408094 -1.9097311 3.12553 7.44127 15.30986 -7.997475 -4.639726 15.899271 -14.235429 2.6433835 12.293019 0.40398017 -16.606134 -0.4068356 -3.6211843 4.6450787 14.086223 10.700033 12.522052 -6.330583 -5.1365714 -0.37484482 -14.666917 -2.9392638 2.9703035 -8.704328 22.245102 4.1928563 -5.533636 -2.7282681 5.050659 2.2770357 11.105745 -6.4090214 1.6473845 -2.1060858 8.491386 0.61385447 5.466938 3.4150043 -3.1959736 -0.38115084 -1.8583268 -4.6893425 10.108593 -1.7022488 1.2559446 -4.3067064 -0.46527433 -5.465783 11.136546 2.445846 1.8644413 -1.9312378 -3.5458992 4.444144 -0.89785075 -4.9418783 -3.8876653 -2.0054624 -1.1140928 -5.509368 8.395455 8.684237 4.9842215 4.0313587 0.80901337 -4.4579616 7.145202 9.285534 3.1808562 3.394327 -1.7566497 6.335063 -0.9535523 8.02963 1.5547307 7.1931334 4.9596653 -3.2529454 -3.7159872 -14.033578 -3.5375783 4.1183295 -5.207963 -8.902207 -3.0667553 -3.042113 3.1118174 -4.6755815 -1.1237141 6.6716723 -0.9149897 1.1378226 -3.0285592 0.5495988 9.072333 -2.1741793 -2.7826347 -3.9127836 0.8301619 -4.358911 -3.9555702 -0.75223464 7.3491526 -1.0271236 -1.0864024 -5.5234375 0.33634567 -4.210029 4.936343 4.273752 3.0910234 0.40734726 1.0151936 7.6010394 -2.2984004 -14.492656 -4.283269 -0.96682 -5.524348 -3.2842844 -0.053908885 2.937285 1.9222987 -3.7593522 3.0767653 1.0425056 -0.16636272 -0.75992584 1.0261178 5.7169414 6.0265393 -5.6004796 14.360668 4.2252235 1.4732962 -8.952184 -0.68236095 3.0962996 4.9910793 -6.620701 -2.8917258 -0.060503215 3.5608191 -10.827262 0.42950374 -6.0563707 2.88163 -5.0830355 3.6826239 -4.2219567 7.6005926 -4.39674 1.2656633 -6.8393764 -4.082616 3.2578447 1.7776302 3.6223683	Adenosine 3',5'-bismonophosphate is an adenosine bisphosphate having two monophosphate groups at the 3'- and 5'-positions. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an adenosine 3',5'-bismonophosphate(4-).
21603424	5.694723 14.350469 3.805865 -1.9356625 -3.423672 -29.473341 -5.296874 -2.2671957 19.53636 14.285666 5.3608637 -10.216011 -16.411427 22.434855 8.330105 -1.4142749 20.592062 -11.839172 -42.25465 21.535135 -13.206105 -27.696226 -25.294243 -4.6186504 -24.10411 6.074358 1.3254905 24.4071 3.1814327 -12.727385 6.980328 0.75577456 2.2539418 17.421196 37.73461 -5.1728683 -8.086607 18.437263 -3.719952 -3.838279 -23.152122 8.620284 10.9950285 1.1612475 -3.3727558 -4.929463 1.5805552 6.995172 -3.5874665 33.59322 13.720682 -12.331316 19.49121 -3.161338 21.835289 9.816965 -7.337656 21.10738 -8.457532 -0.6581344 12.882411 -16.602509 -3.2260408 23.538013 -11.156412 -6.0230045 6.9754853 10.625053 4.3039637 -17.349752 -8.891601 8.699748 -16.172937 6.4520774 8.19147 -13.362295 -22.92041 26.982006 1.6479374 8.017291 -15.932396 -9.12075 -4.5388737 12.104674 7.4638743 -11.275132 18.87621 -3.3801377 23.140732 -11.142669 4.96966 -2.6081755 -5.978895 4.2902403 -6.5359697 -1.2330986 6.376658 5.299467 -2.4208095 -8.893624 14.026036 -12.301872 -26.195189 0.46127287 22.44006 13.894068 -8.226496 -8.546935 -6.239216 15.121839 -17.002254 12.240595 15.665984 -4.134113 30.725462 -20.663403 -6.9787726 5.4682927 21.286676 17.341227 14.813213 9.365779 -20.581926 -7.2312036 17.596447 -40.340355 31.872545 13.348733 -22.25255 18.8236 0.6894597 6.7303824 -26.167755 25.089132 37.946987 9.218538 15.081854 -0.117966086 24.769938 25.382326 -16.16524 0.8318868 7.068975 9.116528 25.49583 -10.464075 -17.426735 28.390951 -23.485796 3.6523862 7.1408505 6.350895 -16.786207 6.333771 5.449332 6.3057103 30.328983 17.328196 31.621132 -9.860975 -31.89401 1.4631569 -18.357376 -4.190637 -6.272352 -4.9248343 48.84935 12.807404 -19.113842 -3.9187279 10.0329685 17.855045 10.603836 -3.6063836 -9.121447 -1.5758952 12.880652 22.790722 -5.129655 2.331728 -20.03891 10.009166 -20.380482 0.86774474 7.476504 -5.767806 4.956178 -13.539725 7.526069 -0.011508703 16.504324 12.596473 6.122389 3.2424293 5.95842 12.447405 7.5948253 0.09953159 6.2269754 8.199925 8.52397 3.5477812 13.1980095 25.815548 14.918578 5.242493 -1.3519847 0.59042454 -0.6364711 17.280062 3.6928978 -7.6543565 -17.958979 -14.602826 -5.6809745 14.440752 1.7902725 -4.9426346 2.9118397 -7.821049 3.1687531 -12.143492 -3.0211318 11.871022 -2.9659815 -21.63911 -19.019974 3.0168376 8.312414 12.954161 -1.075646 -0.46784532 12.244672 4.603572 -2.2110527 5.6929235 19.350565 2.4371047 -21.01215 -16.78378 -10.918608 -6.331664 -6.9287033 0.97406167 5.2691975 1.9564129 1.20708 -3.4831662 -6.5541363 -10.816851 7.6285825 4.212701 -10.576723 11.157178 10.591655 20.796534 5.8118563 -25.967524 -8.704391 7.588049 -20.02614 -3.252911 -1.3608439 -1.6106848 -4.585821 -12.686092 9.001251 0.77242726 19.342693 -1.2462288 -1.2618879 -1.9991107 -4.4106693 5.1435814 31.491983 16.618755 -3.1192586 -11.888214 3.5185447 1.4597839 -8.108169 -11.70867 2.6362765 3.1663585 10.178089 -21.678865 -24.860914 -9.68766 27.551514 9.481641 5.417712 -11.100797 37.718117 -1.1481822 2.161343 -30.446157 -0.9991846 -9.84588 11.089819 10.60942	Ys-IV is a spirostanyl glycoside that is smilagenin attached to a O-beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Yucca gloriosa and Yucca guatemalensis, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an organic heterohexacyclic compound, an oxaspiro compound, a spirostanyl glycoside and a trisaccharide derivative. It derives from a (25R)-5beta-spirostan-3beta-ol.
18818	3.0109391 3.2342618 -1.0970765 -1.1047496 -3.0872607 -0.2395181 -2.6882203 -1.569545 -0.9187461 3.1049843 2.5958297 -2.8310723 0.12486631 5.5634356 0.20454584 1.0181786 4.693566 -1.4463553 -2.4537776 2.324698 -2.7882113 -2.4482253 -4.051949 -0.010081783 -3.5783396 -0.25362295 -0.31509197 5.886835 0.33308598 -1.3454598 1.4962236 -0.86790735 -2.4110737 2.482724 5.209193 -0.98552054 -0.6266385 1.1541834 -2.439932 0.10302035 -1.593742 0.03542307 4.553582 -1.2806871 -0.9310596 -2.679224 0.780529 -0.75291216 -0.9958854 1.1693752 3.6326208 -1.7963552 0.9619798 1.052076 0.011481064 3.1105502 1.2128886 2.9120123 -0.36160535 -0.47998095 1.7713807 -3.0979316 -1.4335415 6.2464767 -0.6088516 -0.6495974 1.8413801 1.5704305 0.86665034 -1.0645874 -1.4959168 1.6737027 -2.627102 -2.409795 1.8959385 -1.1757927 -0.7871394 4.807862 2.7703836 3.1891067 -1.3395696 0.625155 -0.46173808 4.243123 1.502862 -2.645889 1.2307576 -2.7255425 6.1087604 -1.7210734 0.52388066 0.37559512 -2.6225119 0.960069 -1.8871508 3.1720426 -0.6281561 1.2282542 -2.351204 -0.3095258 1.3665916 -4.042549 -2.3154266 0.58447427 1.4841671 1.4259509 -2.661547 -2.2643468 -1.7436534 2.8126795 -1.8897542 -0.46232662 0.3142735 0.6163403 1.4634495 -1.5147247 -0.6387274 -1.4153656 2.478854 2.373869 -0.22525465 1.4877648 -1.3457752 0.0006607175 2.802833 -3.1306257 2.7377822 1.088475 -0.1389572 1.9754616 1.7255412 -0.7193966 -5.5253096 0.2797238 2.8882062 0.42894846 0.93959886 1.8178747 3.6929917 2.1013362 -2.3790655 -0.871979 -0.26143497 2.101454 -0.08608234 -2.3882341 -2.1697822 1.5719084 -1.9942098 -0.124889374 -3.4618623 -0.47159794 -4.4465213 2.755399 2.8872783 -2.7396545 0.64753294 2.756798 1.264272 -1.9444242 -0.25501192 0.7886301 -1.6622752 -2.1439874 -4.4176607 0.008186027 2.1265812 0.82396734 -0.7578077 -1.5160121 -2.018643 1.9113362 -0.7353604 -0.22659011 -1.0544349 -2.1829994 -0.33309594 2.571726 -0.6371701 0.6138916 -0.20627205 1.8551574 -0.9754839 0.22319596 3.3248444 -0.60839397 -3.241188 1.8814533 1.2560357 1.8288399 3.1925483 2.8689294 1.3316504 -3.363155 0.1484778 -0.28682572 3.4702241 -0.07829533 1.673679 2.1639104 1.8548663 0.38721403 2.2289715 3.078445 0.34510994 0.51901984 2.3772213 -1.8012369 1.031522 1.6226482 1.3123071 -0.5667769 -2.2999315 -2.023075 1.1845618 0.72662187 0.50909144 -1.6196357 0.30772454 1.8352698 1.9858162 -1.916254 -0.9825742 0.007063329 -2.4990726 -2.2234318 -1.1209453 0.2344887 -0.8253082 2.6198816 0.39423484 -0.09881937 2.240891 -1.9722301 2.8019814 1.411675 1.1888857 0.2317527 0.3355164 -3.9942627 -1.9867402 0.008825123 -0.7274939 0.032289952 -1.9090165 -0.83830106 -0.29607412 1.6480067 -1.082154 -1.8250359 1.1536429 1.0387214 -0.39417756 0.69859684 0.8799075 2.4182289 1.8388054 -1.186649 0.7396625 0.2755986 -2.719511 1.381746 -2.4373662 -0.77552325 -2.8771422 -0.9864867 1.447661 -0.7106143 1.9288504 -0.1976573 -0.7110083 -0.68668437 -2.284007 3.4328372 1.5366892 -2.2037246 0.6901984 2.32066 -1.2094303 -3.4816968 -5.8000402 -0.97096014 -2.1310124 1.5078143 0.12091388 -2.6030927 -5.122338 -0.28705496 2.681894 0.73849446 1.4800094 -0.1865447 5.0729675 0.73022646 -2.0723877 -4.8468385 -0.03759986 -1.9956945 -0.76614124 2.9092464	Sabinene is a thujene that is a bicyclic monoterpene isolated from the essential oils of various plant species. It has a role as a plant metabolite.
129011083	7.1227307 7.3785396 -0.29020548 -2.1233468 -4.0861406 -12.766434 -3.4701307 -1.1710284 7.297464 8.311942 5.832585 -6.0161676 -6.0381064 11.244598 2.0253599 -0.6956554 12.132398 -4.349442 -14.444079 9.897201 -8.931075 -12.195568 -12.321247 -2.4686027 -11.502273 3.3880985 1.4447298 15.793797 0.5744174 -5.962869 1.5009661 2.1946807 0.6952508 8.942233 16.90814 -1.363473 -2.0797641 6.733075 -2.6325731 0.99245626 -10.30088 3.9961972 10.448017 0.12935807 -0.8286195 -1.8522347 3.1595318 -0.8382471 -4.153875 11.309655 8.107433 -5.56102 7.709005 -0.7888093 7.5128484 8.186773 -1.1567719 8.923405 -3.7084765 1.1065335 7.0686145 -7.648866 -3.7520757 10.183214 -6.1573195 -2.124211 3.4300663 6.109023 2.7972212 -6.6466093 -4.6226964 4.178362 -6.6905584 -0.48277497 4.7483044 -8.957574 -9.119268 13.055716 4.0894866 5.362988 -6.603156 -6.659918 -3.2455924 8.438501 4.205295 -7.9006195 5.9543147 -2.2944772 12.479249 -6.6661897 4.7889357 -2.7062242 -5.689545 4.0983095 -4.658634 2.7325609 0.9431577 1.3749783 -3.2788732 -3.604415 3.8376756 -11.231085 -12.983317 1.1383417 10.136561 6.0524063 -8.034629 -9.122984 -6.0614204 8.897427 -10.725538 5.2257524 8.715165 -0.59416115 13.078882 -9.450226 -1.1124419 0.34069422 9.610364 9.698441 6.542882 3.5198388 -7.584733 -6.134679 9.448367 -17.053701 15.223155 6.294617 -9.053547 10.358681 2.4389544 2.4197938 -12.735413 7.420017 16.061323 5.1310334 9.565129 3.0171688 12.025499 12.124567 -7.4664936 -0.15756193 2.726562 6.782777 6.9609613 -4.766649 -8.287492 11.339441 -6.9927397 0.7967449 -0.31990483 0.75360364 -6.9502473 1.4618022 4.827471 0.14257859 11.737383 5.290628 11.227958 -5.6066723 -14.309164 2.6983414 -9.655942 -3.3962717 -9.434281 -5.2482076 19.091091 4.3968835 -8.167065 -3.017305 1.568776 6.2921786 4.1393037 0.45342773 -3.7427118 -1.7463708 1.8808331 11.199615 -1.7487855 3.936577 -5.616409 6.9276075 -11.268563 -0.55758154 4.8412657 -2.5948389 0.2795592 -4.2529716 3.072001 2.205989 9.886868 8.320482 6.1990447 -2.839422 1.0273905 4.847635 6.9216413 0.42616206 2.1001856 3.5745518 3.806857 0.72809505 7.5915103 12.472117 6.9146667 6.676966 2.6042657 1.2267888 1.1221118 9.447179 -0.10106488 -2.9932697 -7.99083 -6.272062 1.4896501 5.5001564 0.36092278 -6.239582 -0.90186983 -0.026684044 4.916961 -7.456607 -4.219301 3.6693928 1.030322 -11.204454 -5.7502065 0.51950717 1.0914081 6.2527385 -1.5041679 -0.1052877 6.1370125 0.91584593 0.6615106 4.5175657 7.465321 0.9625465 -4.1070547 -8.905017 -6.5000253 -4.4688745 -6.144788 1.6804333 -2.5317621 -0.75588256 1.1053628 4.0462418 -2.8095386 -6.4856825 3.820557 1.967857 -4.4732943 5.1879563 2.2139235 11.704813 6.1150794 -10.769378 -0.14020622 3.0346656 -8.788921 0.45633835 -3.0045898 -0.14212562 -6.34585 -6.0740533 3.0915482 -0.9382037 9.540945 -0.13677311 -1.692923 -0.58179104 -1.8609296 8.106444 12.736493 3.400273 -1.3954115 -5.723971 -1.7933308 -5.120711 -8.296623 -6.88662 1.0485024 0.3272293 2.9138994 -11.009954 -13.642967 -4.2481 14.123322 5.360832 4.329849 -4.383543 17.04635 0.0014679134 -2.0957248 -15.186419 0.49639866 -6.0938907 4.796478 6.025179	5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide).
46931116	-2.080455 6.9423776 -1.1906302 -4.0706778 0.99744713 -11.568018 -13.354798 -0.7028324 -3.6897528 2.9331033 15.374642 -14.789515 4.040995 23.51814 12.993642 4.0051823 9.8534565 3.2849262 -14.25758 11.343601 -7.100143 -3.3598406 -2.4458237 -16.079395 1.7436634 1.1797736 -3.3632736 21.986914 -6.504718 -1.3382211 4.325764 -3.587901 7.590279 6.7282233 0.98057604 2.861145 1.9833522 6.023717 -0.1460785 -5.4101973 -5.8166013 1.3606035 3.4577584 -12.491716 7.3499494 -13.846452 14.598091 -10.862185 4.4755325 10.574855 11.185963 -4.9032164 7.7825427 5.6446614 -1.3653083 3.5295665 -10.122953 -2.5896144 -6.4627604 -0.45872718 -9.0039625 -3.4101567 -10.07379 10.375639 4.067669 -5.0713024 -1.4363421 -1.9343811 0.03051506 6.7493052 2.0581908 0.8293039 -1.6133975 1.7078627 -1.627236 -7.1576977 -13.774114 20.598404 16.513628 13.31778 3.811512 -5.6460767 -0.67673635 2.289785 0.7332835 -7.013807 -0.92051804 -10.100452 25.082096 -7.1058316 -0.7875337 -11.013666 -2.1916084 -0.47768718 3.092585 4.46504 1.3522432 2.3454716 -7.753585 -0.2923338 1.9741702 -15.555428 -16.427359 -4.4008117 9.004011 7.131778 -1.5247961 -14.509371 3.4222088 5.430892 -7.462863 -5.45072 -6.0896072 -1.5930793 16.550781 -9.470115 3.0307167 -0.14280641 6.1339197 10.378609 6.848872 2.201789 -8.703387 -1.3193829 19.730574 -20.164988 13.711722 10.133629 -4.6978865 6.332545 5.366541 1.8370776 -16.898523 0.9522679 16.37922 12.431163 -0.7452559 -4.093466 6.319173 12.455045 -11.776505 -0.07955448 -0.54647696 5.8542805 13.807522 -13.47842 -3.1276655 0.2842204 -11.901046 7.7342377 10.418792 -6.623548 -24.34584 2.796634 -4.017616 4.846178 10.372067 0.57418436 3.2495656 -11.853099 -6.650714 1.6313697 -7.6881285 -5.9003243 11.474949 -5.618671 16.158283 9.416094 -3.8453817 -7.1444325 -0.6777998 3.5794728 10.312404 -2.7111337 2.669316 -5.125536 2.7978692 6.000998 -13.39834 4.0812125 7.548133 1.2885265 -13.742606 -8.512144 10.626288 -6.041257 -10.7927685 6.596901 -2.10571 5.6682234 9.735358 -2.8836725 3.3986135 -0.8631816 -11.150703 -1.7804623 6.197344 -3.9034262 1.7256962 -0.07549602 8.140847 -14.066334 8.537418 4.5238667 1.474025 1.0898373 -4.337968 -0.31316876 4.8873 8.17693 -7.044613 9.317038 2.7932928 -3.3251042 8.913374 2.6046793 -3.2220457 4.5135946 -1.7354352 -5.2054873 12.801161 -18.375244 -11.683568 -3.2812743 -12.131341 -6.606714 13.270541 -5.919895 2.1559873 -7.172383 7.547881 16.011652 5.918465 -5.9813576 -3.1939511 3.54287 -3.794575 4.0978165 -1.9130199 -1.1860788 1.0033717 -12.086303 -5.9484663 1.307277 -3.1313233 -4.838237 6.8443565 1.8740861 -6.5537734 2.8889987 0.5371093 14.073854 10.606612 0.17816222 -7.9989915 -0.7928311 5.294229 -14.841744 3.4813738 -9.496074 -5.145233 -6.3034673 -11.231978 2.8287528 -18.167158 -2.6258092 -4.612825 1.5634738 4.753715 11.056548 5.1726465 -10.876741 -2.073022 22.607056 20.532345 -12.817731 6.2467947 10.892742 -0.5303315 -4.565567 -22.457088 -16.700329 -18.092245 11.7631235 13.225807 -11.223036 8.310202 -2.4945765 13.851895 0.94392455 1.394515 2.8682213 18.086296 -2.8565435 4.406075 -9.629344 2.9365373 -7.081483 2.5603576 9.548447	Berbamuninium(2+) is dication of berbamunine arsing from protonation of both tertiary amino groups; major species at pH 7.3. It is a conjugate acid of a berbamunine.
129900404	4.5734515 7.7209854 0.021779537 -1.914701 -3.9758832 -6.0728927 -8.673564 -1.967126 -1.7861868 5.0285754 6.9988637 -4.7916074 0.8610114 7.6551094 2.4880111 0.4853454 8.742595 2.0176868 -5.1879907 5.847205 -3.0379477 -2.3994925 -5.11885 -3.012223 -3.3036127 -1.1718733 -1.7477478 7.956501 -2.7003064 -5.089365 -0.051000774 -3.4926276 -0.5108397 5.6041007 3.943012 -0.683727 -0.20766404 6.028341 -1.5702902 -1.4214851 -3.8232796 3.3700469 7.8030763 -5.099147 0.21262468 -4.4666586 1.9366549 -1.8293992 -2.5176525 0.45426264 7.5737166 -5.375838 2.5222073 1.8582672 -2.5544176 4.08296 -3.0552046 0.673879 -4.8472643 -0.9632278 5.3264685 -3.3136263 -4.90395 11.890732 -1.2042923 -2.4225507 -0.7805423 2.0913572 -0.14404675 0.8862836 -5.096193 1.0079395 -3.7192185 -0.92995775 3.8606887 -2.495807 -1.5432584 10.992071 5.3612227 8.431793 1.688491 -3.7636566 0.2207712 8.712857 0.698012 -6.8898883 2.2458444 -4.058083 10.399409 -3.4482074 2.9845395 -1.8717561 -2.5678496 1.4406341 -2.311426 7.647951 -2.4426873 1.0507758 -6.500415 -1.3405565 -1.1572138 -6.42909 -6.44227 -0.015513033 5.4007235 3.3902278 2.1386287 -10.087033 -3.3777363 7.487473 -1.6867604 -1.4120058 -1.8958428 -1.1572335 11.276454 -2.3439932 1.0738547 -0.14496714 4.105407 3.8011396 0.99799764 0.38309893 -6.6767673 0.8786718 10.64031 -10.613916 7.7027955 3.8324733 2.5681474 7.0602417 2.7369127 -1.0430862 -10.352544 4.551885 9.609208 4.5936127 1.4380052 0.04908207 4.757934 5.8064647 -2.432845 0.09792584 1.4930401 0.71254915 6.1649585 -4.180703 -5.687339 4.662777 -1.7678034 2.5473769 1.5614667 -1.4057704 -9.575306 1.1248484 0.0035158172 1.1809283 2.8901196 3.5295691 5.084223 -4.543523 -3.9046493 -0.9923947 -6.7967176 -2.377033 -1.6388623 -2.4077985 13.250566 4.856816 -8.8841505 -2.5978794 0.105812564 4.1875787 4.0729437 -0.8924631 1.5395652 -0.85336566 2.3122692 4.8303046 -5.141522 2.9257693 0.6898877 1.9885272 -7.3295555 -2.1589053 6.0976973 -3.0516078 -8.515683 6.0496483 -0.41093606 1.9802902 8.883909 1.6523954 0.51983446 -4.338256 -0.81688124 0.07155332 8.554562 -1.0915996 1.629064 2.881845 4.3246846 -3.6302767 3.0934114 5.3616505 5.268481 3.2215195 5.1353507 -2.3041143 3.9103355 6.921348 -0.18854871 2.4197197 0.061196387 -3.6007407 5.852476 0.1108707 -1.3583916 -1.2611948 0.019586623 0.5454602 7.6623607 -9.366197 -2.119269 -4.2861753 -6.700203 -5.182845 1.3851423 -2.052621 2.4497557 0.77813566 4.496243 5.628173 3.5110369 -2.9695752 1.4780755 2.2430854 -0.9394688 1.5031102 -2.8546896 -4.7893667 0.7511114 -5.2481174 -5.7016344 2.1444979 -6.2121563 -5.531983 0.27410844 2.1219409 -5.2676754 -1.7941396 4.440753 4.49715 2.85771 -1.226098 0.04762084 4.159234 2.1464713 -4.253422 0.8060172 -4.774431 -4.522282 -1.4832432 -7.4349856 0.9390453 -5.368608 -4.112882 -1.8672142 -1.4906142 3.7996283 0.9261912 2.2793217 -3.2395449 -2.4327435 9.942979 8.060302 -4.8969254 0.5567664 5.1975045 -3.6986055 -4.481519 -10.667784 -5.0965347 -8.301345 5.591279 3.830748 -3.6319048 -1.41537 0.3515092 4.5094557 -0.46148983 3.3456495 -0.54560417 13.459387 -1.288077 0.9323201 -7.375365 2.6498115 -3.8566802 1.4349531 7.275814	(3R)-3-hydroxy-2,3-dihydrotabersonine is a monoterpenoid indole alkaloid obtained by formal hydration across the 2,3-double bond of tabersonine. It has a role as a plant metabolite. It is a methyl ester, an organic heteropentacyclic compound, a tertiary alcohol, a monoterpenoid indole alkaloid, a tertiary amino compound and an alkaloid ester. It derives from a tabersonine. It is a conjugate base of a (3R)-3-hydroxy-2,3-dihydrotabersoninium.
439874	-0.2520687 9.745864 3.3845656 0.8707953 1.3290076 -19.52699 2.8960075 1.4606056 11.404373 4.2845135 0.4232693 -5.9649262 -8.215974 8.208579 4.256306 -2.2265546 5.0726733 -6.077639 -23.132154 11.430931 -6.097314 -13.736958 -11.294633 -4.286475 -10.143203 2.8764443 1.1968362 5.6826487 0.9906807 -4.993272 0.9511929 0.03741247 3.6206968 8.021617 16.308716 0.16462639 -3.1740022 9.138667 1.4697137 -1.0459715 -11.214582 3.9279006 -2.7692127 -0.16299592 -4.7732506 1.2951092 0.7475959 4.665252 -1.2717117 16.148525 7.517293 -2.6027937 8.582611 1.6165594 14.132028 -0.31486872 -3.9672418 6.985854 -4.80371 -3.0952148 4.2889214 -7.4463367 2.071508 7.4055724 -4.807934 -0.10272164 2.671553 3.7774477 -0.009105176 -6.3578587 0.8956232 5.061664 -8.999901 5.2170334 1.8337499 -4.353579 -14.396463 10.666795 -1.32274 1.888093 -5.6693387 -6.920438 -4.4009113 1.4920682 2.2192268 -1.0345029 10.222778 2.551961 7.0444717 -3.6381774 -1.3738184 -1.382779 0.6187235 1.3545945 -1.669371 -3.8026946 9.951851 1.8684934 1.624478 -3.1428666 8.970759 1.1293944 -13.073317 -0.84288055 7.451553 2.571526 0.95817006 2.2059703 3.2313526 4.3458633 -7.0464034 4.355325 3.8651288 -1.8999534 13.133113 -7.949749 -4.1091967 2.6235113 9.509978 6.7307005 9.413334 2.537888 -14.106568 -2.670368 4.7064033 -16.445995 14.132644 7.9954457 -10.563285 8.085073 0.5926108 4.115983 -10.351215 13.57191 20.869268 3.5164344 7.7819157 -2.5584867 13.420128 12.064828 -5.954726 0.6110181 3.2917795 3.8441024 20.177237 -6.3790393 -7.220185 15.063756 -11.985569 3.1733675 10.382771 3.415678 -10.7639675 2.1511679 -1.0372461 7.0862284 17.099224 9.91365 17.139322 -4.6927195 -14.859704 1.6776912 -9.341468 -0.4211014 4.8609533 -3.4072328 26.238354 5.562827 -9.255646 -1.1169096 7.819654 10.652167 8.371397 -3.0467768 -2.9747806 1.1194844 12.119845 9.443849 -0.21968597 0.6371405 -9.716331 1.604424 -8.968169 -0.7736295 2.6108007 -3.0491173 5.052494 -8.334673 2.2587748 -2.3182843 6.0858245 6.0285144 2.9456584 4.6061616 0.34869838 8.134176 2.3092382 0.48498774 -0.8217452 0.96160084 -0.84238017 -1.9601076 6.6359034 11.072444 6.0024943 0.48224366 -2.5634327 0.6227591 1.2303799 9.005517 3.0711062 -1.3749902 -7.438462 -2.7866664 -4.772336 6.81293 -2.1386094 2.328705 6.770316 -5.9924965 -3.966215 -3.306841 0.021788195 9.001073 -3.2286825 -10.348432 -8.830266 1.8182145 4.284642 1.9909815 1.0748429 3.2184932 2.1724582 3.3044508 -3.7122362 -0.0054017305 11.048621 -1.4657073 -11.000516 -5.543327 -3.7252586 -1.9415362 -1.5780127 -1.027593 9.076563 1.7970259 -0.12749636 -6.719157 -0.82604533 -2.3868265 3.0135307 2.8968287 -5.687425 4.8896804 6.178379 8.641407 -1.0560621 -14.359764 -6.486771 3.902638 -7.0915985 -5.0098743 2.3648884 -0.12217819 2.6991346 -4.1172004 7.438664 2.4572163 6.7499504 -1.7140838 0.9469999 2.2498274 1.8134967 -2.711548 14.193451 14.163414 -1.2377641 -8.857033 5.462004 5.24541 3.2526712 -4.8363066 -0.693782 -0.62541413 8.068533 -9.352724 -3.9743934 -4.8558702 10.026381 2.450451 2.8987 -6.367837 14.383748 -1.479438 3.5814357 -11.394815 -3.0529037 -2.0976963 7.5743427 4.5895286	Alpha-maltose 6'-phosphate is a maltose phosphate having the phosphate group placed at the 6'-position. It has a role as an Escherichia coli metabolite. It derives from a maltose. It is a conjugate acid of an alpha-maltose 6'-phosphate(2-).
5359485	-1.6116859 1.575836 -2.185659 -2.7680585 0.020913653 -6.1077194 -4.8174787 3.7367282 0.6110168 0.9775345 6.928855 -8.440878 0.24536183 12.14363 7.007516 -1.6612047 6.7227488 -0.7013142 -11.590045 3.732256 -3.161284 -6.2737074 0.7296804 -4.37877 3.031702 -0.15349877 -0.70689 6.4794884 -3.0021079 -2.8488066 -1.2142651 -1.3611227 4.3634624 3.9543757 0.627591 3.5966125 0.3381456 2.2014034 1.2975297 -1.862038 -0.6363714 0.9449777 -0.480848 -7.42737 2.5096424 -0.19746688 7.705828 -2.859839 2.7560534 7.3245263 4.7322083 -1.1622113 1.7964071 4.5229955 -2.1126254 2.0668309 -6.428248 -5.0695987 -2.5266383 -1.1045507 -3.0819826 -1.7081091 -1.2883371 -0.20317441 -1.7740996 -1.2756346 0.8271503 3.6636515 -1.3651243 3.5967426 3.7671347 -0.878031 -0.6226044 -0.30803972 -2.9821246 -4.8179555 -6.151194 9.388075 8.180165 6.995506 1.554734 -3.815954 0.16880794 0.6194219 0.3931375 -0.2877197 -0.36648387 -2.1892064 8.079992 -4.144541 -1.1247519 -5.1250305 -1.1589508 -0.30028284 1.4641541 1.0939077 1.3286778 1.8715073 -5.192239 0.8197012 -1.3871083 -7.897481 -7.2023253 -0.6349512 5.13683 1.0277936 0.17224175 -4.6909995 2.8506508 -2.5911074 -4.9992614 -0.59332883 -1.1165978 -0.41049904 7.2937226 -4.3219185 1.463057 -2.4403994 2.7306263 7.707131 4.2712646 0.5279771 -5.058473 -3.5923517 6.8987494 -6.25056 4.2216144 4.8682175 -4.0251036 2.1432698 2.308791 1.6711134 -6.9108505 -0.77698916 9.926424 5.077212 -1.1886063 -3.1276581 3.7012036 8.907518 -3.264709 -3.186063 -2.8832564 5.2788944 9.254653 -5.280846 -0.8431022 0.43812054 -5.97169 -0.60127085 7.0954027 -2.1074138 -13.697328 2.130482 -3.6028268 2.2404554 5.2550197 1.4819205 -1.4415654 -7.772638 -1.9869725 0.42798626 -1.6719645 -3.8348029 8.351289 -3.1213174 8.648195 3.9585762 -1.9044585 -4.5000935 -1.1357868 2.5650375 6.2344923 -2.5270648 1.0836122 -1.1394936 3.7760458 1.3647656 -2.484355 3.7484744 4.4242826 -1.5747863 -8.13432 -2.8363826 3.0455778 -2.1889277 -5.4384193 3.2774434 -0.6024066 2.6193824 5.393236 -0.72007626 -0.30304486 0.7400879 -6.626919 -1.2776747 2.5311353 -2.7965708 -2.6710403 -2.6526506 1.8225696 -7.0011616 1.475116 2.4420311 -2.3383937 -0.5136859 -1.1062585 -3.0658522 4.424173 1.9669676 -1.9676738 5.851673 -0.40294948 0.2436833 3.2274833 0.64204055 -0.6860079 4.6163845 -2.3721933 -3.387465 0.559293 -7.357896 -4.870812 -3.1756287 -4.7521467 -2.034587 7.03236 -3.1652546 1.052879 -6.218327 4.5728617 9.068916 2.7421358 -1.7671444 -4.352625 -0.6985525 -1.8391552 1.8741201 0.8936007 -2.9308798 1.5164763 -5.669012 -4.8732066 0.18901522 1.7170787 -1.6869526 3.2581573 0.36825258 -2.7416978 1.0959572 1.8220621 5.4064903 2.8009813 0.50319725 -3.3238773 -0.9704657 2.5650628 -4.2654567 1.4945341 -7.388419 1.0405371 -4.6047015 -5.148612 5.4933834 -8.082276 0.48604912 -0.8658881 -0.2711809 0.31669274 5.2040257 3.8535607 -3.2799466 -0.67542183 10.240456 8.058023 -2.2645779 4.464344 5.330225 1.7709545 -1.902756 -7.7608047 -6.120274 -4.4050484 5.6712284 5.2056084 -5.0989375 2.2661037 0.7288703 7.3750515 2.262274 0.29975116 0.790383 6.047275 -2.2713785 1.2968347 -4.021492 2.2273521 -2.4715786 1.4037303 2.4736123	Alternariol is a benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1 and by hydroxy groups at positions 3, 7, and 9. It is the most important mycotoxin produced by the black mould Alternaria species, which are the most common mycoflora infecting small grain cereals worldwide. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and a mycotoxin. It is a benzochromenone and a member of phenols.
45479436	7.46909 23.302721 5.0235143 -8.930808 6.790349 -25.775957 -5.261349 16.230019 1.2849667 16.306261 19.676056 -16.66707 1.3483095 8.939276 6.233987 -9.831536 9.687846 2.9415853 -37.927647 14.327654 -19.54693 -17.857063 -18.134348 -21.159058 -18.091526 10.119072 4.759683 23.072647 -9.788643 -16.637459 0.17073321 -2.551097 2.3387878 18.105644 25.021854 11.115588 3.030618 24.174204 -0.13116807 5.9502687 -11.335241 -4.3591676 -5.8812265 -8.936865 -23.731503 1.3867218 6.7845297 1.5681738 -3.2655134 12.23831 23.611872 2.34792 15.906442 14.217658 19.298489 -8.86191 2.0399835 -0.74124 -7.5693054 -15.448322 4.396453 -17.385845 10.870046 23.436726 -2.476845 -0.48593724 5.8624096 0.9898557 7.9581914 -0.2777851 2.1554055 6.1731067 -22.957666 10.806666 -1.1114942 4.58119 -18.606022 13.693453 7.6450067 6.9542794 -10.698587 -8.767075 0.60071045 14.501929 2.6120834 -2.6673563 12.220361 6.4760175 22.024801 -15.0644455 -3.0103354 0.7891538 12.223915 2.109316 -6.650582 -1.5293716 14.334278 -2.1308625 8.30681 6.003492 12.284191 10.3943205 -14.606849 -2.0796576 -5.425262 1.2802362 1.9898983 0.6114188 10.199097 25.774208 -20.05393 -2.1994994 -17.55928 -5.0055184 12.739245 -2.019027 -6.2920074 5.565294 16.538708 18.524958 24.297468 -0.1442284 -23.918015 0.03161623 15.261974 -31.14839 32.27433 21.416792 -5.8209505 25.9708 18.750628 -3.6271672 -19.67743 20.625652 30.834673 -2.1540062 9.89455 0.99296117 33.000153 18.215895 -3.947727 -4.7983136 5.9880543 18.717941 31.707129 -30.866266 -9.526136 31.284607 -28.83876 3.886773 15.899784 -0.6533809 -28.579405 5.8750334 -9.685953 7.1434917 20.389439 25.534191 31.850487 -13.563559 -20.013264 3.8603945 -23.77795 -12.655651 13.594631 -9.980148 31.116617 17.400871 -17.51243 1.4057062 7.937254 15.7386265 11.686947 -4.7306986 0.8315656 -5.29291 30.821968 10.702402 -7.2951074 -7.8497887 1.7428614 -1.2377317 -8.633843 -1.5327178 19.847893 3.792949 -3.4254143 -5.2860265 5.2380238 2.4044485 15.879508 17.901184 3.0929646 -5.9565406 -3.5515318 10.260891 5.1326704 -0.48355907 0.7599673 -0.3958574 -8.991019 -9.66818 13.816714 15.858047 4.4302483 -0.23929362 2.559608 -5.534463 12.726106 11.904788 1.7288437 5.9802384 4.303642 -2.4197054 3.0200746 9.9824295 -6.451589 5.3701677 16.619226 -4.0284925 -6.007597 -3.4804254 -11.296013 10.663519 -25.769646 -7.3970838 -10.027662 0.89469045 -1.2023879 1.3229203 1.7318399 12.951535 -8.21877 -7.9960914 0.10465967 2.297426 23.552868 -5.0080237 -7.238155 -7.466732 4.2610197 -0.9206645 -0.0020799339 -6.1776404 12.001008 0.6099185 1.1580732 -9.390264 -6.123966 5.6351023 18.476334 7.798839 4.515715 2.0719285 -0.21131311 5.306299 9.396393 -22.95634 -10.36963 -5.9699473 -1.2254956 -12.054969 -6.7660155 -4.783411 8.445285 -3.04973 11.392476 -0.43403682 13.481157 -7.962505 -3.2653847 4.027694 12.674423 -1.2287004 20.357817 13.330275 -4.7736807 -12.941004 4.7633357 -0.83089554 -2.2708542 -3.7314374 -9.987291 0.81808627 16.596405 -5.6907887 0.81218916 -8.99313 13.062861 -0.62342906 17.010397 -3.2195823 17.672636 -5.9477487 5.2186856 -18.421804 0.28177583 8.907367 7.3107357 8.698132	(9Z,12Z)-hexadecadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-hexadecadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a (9Z,12Z)-hexadecadienoic acid. It is a conjugate acid of a (9Z,12Z)-hexadecadienoyl-CoA(4-).
11302	7.003547 4.608048 -1.9754771 -1.3819926 -3.004088 -4.016136 -4.6458826 -1.3469244 2.631976 6.9558268 6.412007 -4.8791833 -2.239886 9.866968 0.95994234 1.1172636 11.2964115 -1.5969542 -7.0242796 5.791554 -5.5777674 -6.935791 -7.644349 0.15122356 -8.000349 1.9932631 0.34916046 13.787704 0.006085895 -4.5270076 1.6721246 3.0612495 -0.40357706 5.357298 10.079585 -1.2333736 -0.96520513 3.6203465 -4.084036 -0.33343366 -5.701545 2.360772 10.925015 -0.42004836 -0.19821534 -2.3263474 3.6627057 -2.6394875 -2.7074127 4.207122 4.5315313 -4.147806 4.1444755 -1.564307 1.208002 7.696124 0.4752707 6.3224506 -1.7448162 0.7621039 5.6676345 -5.621781 -3.1933067 8.762281 -3.562257 -3.003359 1.538654 4.815315 2.4407918 -3.589075 -5.379565 1.8587352 -2.8554647 -0.9461952 5.719236 -5.955192 -1.5751845 8.891071 4.3347154 3.5712926 -3.0077147 -2.4052715 -1.304642 7.4139175 2.2179792 -6.9130487 4.0699916 -4.4664726 10.726224 -5.58873 5.540689 -2.4869053 -4.26744 2.4635642 -2.9850676 4.605388 -2.2527444 0.5959858 -3.552725 -1.5075355 0.40041643 -9.439589 -8.174522 1.2222209 7.166978 4.6134176 -7.5638967 -7.5848336 -6.2454557 7.694565 -7.9883237 3.1131814 7.4971766 0.042478077 7.2960787 -6.0198345 -0.30428952 -1.3038287 5.1659384 6.9926825 2.379138 3.3099072 -3.6678088 -3.5971444 7.4172487 -9.109883 8.573718 3.0726986 -4.5842943 8.02129 2.032469 1.9012604 -8.611071 1.8078195 7.902919 2.6411743 6.7469172 4.0440016 5.9693027 7.117112 -5.316775 0.47120687 1.3821923 4.769402 -1.2597594 -1.5968289 -5.906049 5.705942 -3.4876907 0.20666993 -3.3840244 -1.1723244 -4.43953 2.0108044 4.4755535 -2.383678 5.129714 2.7352028 5.106499 -3.6280704 -6.5289783 1.4664192 -7.4453773 -2.9724395 -11.488506 -2.8356922 8.248345 1.2888361 -3.3802128 -3.1620896 -1.4937932 2.648587 1.5770861 0.74464667 -3.1367686 -2.2525525 -1.7722871 7.0836687 -1.4390202 4.5147414 -2.6787443 5.603744 -6.739435 0.0231321 5.29921 -0.22994798 -0.43937662 -1.185421 2.4566846 2.495303 6.8788815 5.763253 5.1655407 -6.452356 1.9200057 2.7350705 5.6672225 -0.30389032 1.8848199 3.4841502 4.4738803 1.1924126 5.3655076 6.43235 5.712447 6.3021655 2.578522 -0.24935001 0.81573737 5.799341 -0.10110137 -1.4222215 -4.8588667 -5.239061 2.2809968 2.9971035 1.3982205 -5.03839 -2.193469 1.1250074 5.5630116 -6.4752917 -3.2682686 0.13445875 2.8161001 -7.202666 -3.0093074 -0.3691694 -0.26908195 4.9825706 -1.4694209 -2.1071632 5.269669 0.52699697 0.7746129 3.783615 3.0253332 1.7013867 -0.2349304 -7.3280363 -5.8217454 -3.3870451 -5.002317 2.1344962 -5.711079 -1.0675899 -0.06369671 5.787989 -1.532411 -5.1365886 1.9991052 0.9105483 -1.7469366 3.1516278 -0.3123828 7.878 5.6104484 -4.18979 1.170893 1.4619386 -6.6722603 2.1501925 -4.417318 -0.033052325 -6.2185483 -5.129692 0.9593345 -2.9269123 5.349823 -0.030285347 -1.6137391 -1.1843008 -3.955555 6.1954045 7.3483896 -1.296489 -2.0475829 -2.9217634 -3.3375485 -7.270587 -8.908032 -4.7776833 0.89338475 1.1551167 -0.81350386 -7.814733 -11.755324 -2.0810766 9.966572 4.188127 1.2145808 -2.8045456 11.31886 0.94111603 -3.1928568 -9.746542 1.8952118 -3.7213495 1.2593998 5.110618	5beta-dihydrotestosterone is a 17beta-hydroxyandrostan-3-one that has beta- configuration at position 5. It is a metabolite of testosterone. It has a role as an androgen, a mouse metabolite, a vasodilator agent and a human metabolite. It is a 17beta-hydroxyandrostan-3-one and a 3-oxo-5beta-steroid.
5327150	2.958211 11.90624 -2.3840342 -2.542805 4.986074 -5.9975204 -4.3565817 8.533846 1.4943957 5.4813724 6.268514 -7.53198 0.8539517 14.25255 3.9951797 -5.471488 3.6208057 1.1944271 -14.97262 6.484549 -5.9440923 -6.217681 -8.732499 -4.4068985 -6.3782406 2.4606895 -2.545382 8.755994 -3.3469324 -5.968364 -0.34454292 2.2669075 3.957818 4.9753933 7.7773027 4.3880525 3.2964547 6.874624 -0.9297833 -4.860606 -4.310884 2.8123448 -0.6772343 -6.054575 -9.644363 0.65414864 7.892906 -3.2619457 0.7750242 -0.5370006 8.6308975 -3.5982718 4.868307 4.953993 4.228697 -3.7330177 -2.1626334 -5.7509794 -7.4265227 -5.8766017 0.97739565 -3.5892642 4.0964127 6.4068127 -2.368871 2.4301538 -3.7521257 -0.57281595 0.49736613 3.2044363 1.0898302 3.5754592 -10.306941 -0.7250807 -0.6092798 2.8836906 -9.104151 6.6391125 4.9655795 6.0245757 1.4175172 -3.8638215 2.1440184 0.41335404 -5.4197216 2.451941 7.0958033 0.2360331 8.608228 -4.513577 -5.7038074 -2.7515752 4.614181 -2.2910202 -2.6256363 1.56808 6.0377045 -0.726174 0.39889154 0.62911487 3.5019188 -0.48040187 -7.5703173 -2.0173073 -0.7171872 -0.88432235 5.012059 -3.662424 5.2469335 6.906561 -5.8028393 -2.4190671 -7.0854225 -4.203701 9.236393 -1.6123247 4.866121 -0.60953236 3.964636 7.881216 8.542209 -1.3870707 -13.464636 1.9164593 6.728196 -11.307101 13.547521 4.9089994 0.91272116 9.104745 7.9958205 2.180229 -10.432287 5.740177 15.107322 2.5402374 5.0969467 -1.4262902 11.668947 10.067917 -2.0081778 0.57169753 -0.8356701 5.779697 11.3933735 -10.550502 -2.7294762 10.310356 -13.495443 3.6534536 11.097503 -1.242045 -17.634262 -0.6781161 -4.0983744 2.5916474 8.917101 8.146031 8.765959 -9.109665 -2.3755586 0.9895823 -11.943829 -3.883723 5.8212066 -6.321351 12.917036 4.431157 -2.8338242 -0.04002878 4.38811 2.7904565 9.047989 -2.6984422 0.43509254 -3.8613708 9.833953 1.857099 1.7492453 -0.41882184 2.5584834 -0.93083054 -2.7421947 -6.0053754 8.176663 -0.82240736 -2.8618999 1.1875079 -0.28954476 -2.4402077 11.957437 5.4817824 -0.10769845 -2.7695534 -4.36926 -0.22185116 -1.1529332 -3.590372 -3.0368624 -2.5607705 -2.1448834 -8.898564 6.5083413 5.7653003 2.505065 4.2571526 -0.28514558 -3.212252 9.953547 6.5938215 0.16745165 6.8070555 2.4677498 4.466664 0.8118404 3.7137182 -1.2135842 8.859182 5.693437 -2.8149836 -1.775976 -10.156021 -6.551287 1.8292695 -7.955891 -5.165734 1.8600817 -4.2698555 2.4680948 -5.6310534 0.11013658 8.245584 -0.63340986 -3.2444012 -2.19312 -0.7358191 4.576524 -3.2590046 0.7373463 -0.73102695 2.7404742 -5.4119577 -3.730816 -2.686219 4.7112303 -1.8500721 2.7825596 -1.2606381 1.0020461 0.3946001 2.1173463 4.975619 5.9780383 -0.17267895 -0.66815084 2.8476396 1.9379169 -9.428451 -2.3766975 -6.739204 -2.0242848 -4.1519833 -6.104935 2.2987185 1.0729655 -1.2134199 0.2751499 1.4081314 -1.5382532 0.4227462 -0.5561738 4.8840384 7.116419 -0.7067735 10.3689 -0.3452569 2.1108882 -4.176719 -0.8335079 0.33554718 2.115122 -7.3606763 -6.885116 2.2891479 4.3094916 -7.658524 5.0964994 -2.0435781 2.196239 -3.5899594 2.9012444 -1.3018106 4.7583656 -4.276246 2.4895852 -6.051279 -2.8208575 6.3593445 1.7897221 4.4026957	Pyrithiamine pyrophosphate is a pyridinium ion that is the O-pyrophosphoryl derivative of pyrithiamine. It has a role as an antimicrobial agent. It derives from a pyrithiamine.
6988	1.6757792 2.1239078 -2.819715 -0.34687227 -3.2873657 -1.298367 -1.6858153 -0.6710703 0.6422909 2.4710734 1.7279794 -0.63708806 0.016646381 4.586624 0.62064934 -0.27716365 3.5615633 -0.43881062 -3.651559 1.7377743 -1.6235406 -2.9405084 -3.1403296 -0.8428402 -2.4553986 -0.47550195 0.0924482 6.155354 0.01014895 -2.0454087 0.44646144 0.17906485 0.70817864 2.494223 4.531978 0.31563705 -0.20307446 0.84298795 -0.61895305 -1.157707 -0.34827948 2.1773674 2.8247638 -1.7707886 -0.30183753 -1.7128149 1.6050234 -1.0110868 0.09432847 2.1043718 2.383563 -1.9038308 1.4722481 1.0721089 0.7369131 2.2199593 -0.5010141 -0.2232936 -1.2604841 -0.46453452 0.96876764 -0.40920871 -0.7279701 3.1864078 -1.9691427 0.514415 1.189051 1.943135 0.58741415 -0.7392087 -0.16005538 2.1795254 -2.623045 -1.0602361 1.5084862 -1.7300606 -2.595605 3.7567363 2.570073 1.4586987 -2.4280767 -1.2076728 -0.010256587 3.2177553 1.8796039 -2.6364925 1.1838738 -3.7303464 4.7900214 -3.132775 0.055916697 -0.9013468 -0.6801548 0.7439595 -1.614342 2.0395427 0.17360753 -0.13224918 -0.06330797 -1.5340478 1.5271318 -4.532949 -3.0781438 -0.8654147 2.4431741 1.3081089 -1.9526018 -2.1173246 -1.602778 2.9208457 -1.9641474 0.008732483 -0.4839326 -1.3225665 2.3607185 -2.7445192 0.6470519 0.46666673 2.405442 3.2885845 0.18565886 1.2218597 0.3069793 -0.27929133 2.5658455 -4.3425636 4.751996 2.018836 -1.3034736 3.6833506 2.2493136 0.9964518 -5.6142187 2.0238397 4.6405973 0.785737 1.627859 2.3891776 3.8367126 5.032617 -1.7408084 -0.5336916 -1.5157468 3.1173782 0.39793476 -2.5363119 -2.768852 2.5611067 -2.307558 0.34015262 -1.467088 -0.5268361 -4.6236014 1.7920237 0.81226945 -2.2510924 2.406357 1.27695 1.723205 -2.8142729 -3.363868 1.1718235 -2.4124465 -2.1463158 -2.3317382 -1.6781538 2.9784145 2.7591321 -2.7278466 -0.70877695 -0.49052036 2.9665194 0.18179059 0.7897962 -1.6908127 -1.8833433 0.25693798 3.7284594 -0.37095517 0.8349986 0.5137216 0.3807779 -3.129168 0.38256383 0.6001529 -1.0933481 -2.19974 1.2662578 0.03965714 0.296977 1.9136885 2.6750739 2.4008408 -1.6148591 0.55897135 0.44865412 2.3968747 -0.46778375 0.7019148 1.7023762 1.6232913 -0.74540496 1.7490749 3.0074987 0.82924986 2.161525 0.46327364 -1.0934606 0.3131878 1.3021173 0.4929582 0.45012516 0.25067353 -1.4201883 2.0102768 1.5371336 0.74760354 -0.8606869 -1.2342529 1.1048558 1.8552133 -1.0491863 -0.98508745 0.11381406 -0.964595 -0.41164812 -0.048762955 -0.24688035 -0.97574353 0.34764397 0.22221105 -0.13129634 1.7677948 -1.1463981 0.42272386 0.83227205 -0.4817701 0.20825808 -0.7527382 -2.7482364 -0.8494391 -1.650161 -1.9722257 0.22580528 -1.920322 -0.13841572 1.4500082 1.2799857 -0.7098317 -1.8199664 1.1342977 0.8629105 1.1363008 1.7059054 -0.51714015 0.910787 2.182422 -1.5071108 0.29107872 -0.39565688 -3.039431 -0.43024114 -3.111093 -0.004359048 -4.0490985 -0.1764722 0.34356508 -0.043151498 2.2523267 0.5646996 -0.48571587 -1.2369233 -0.3194707 3.3635416 0.92692447 -2.3298497 -0.21941973 0.38700458 -0.60894877 -1.8383378 -5.958622 -0.6860451 -1.2751297 1.3590133 0.6334937 -3.9918242 -2.9681072 -0.2204808 4.154213 2.092072 0.8104981 -1.0120295 3.8744338 -0.7638845 -1.5731938 -4.884522 1.0861645 -1.3122866 -0.28780776 2.1526933	P-menth-4(8)-en-3-one is a p-menthane monoterpenoid that is cyclohexan-1-one substituted by a methyl group at position 5 and a propan-2-ylidene group at position 2. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and an enone.
89362940	-0.54258686 3.1488395 -1.2005937 -0.96836996 -1.3576015 -3.618854 -0.687083 1.1381477 -2.0385196 1.3415116 1.4859802 -2.9207013 -0.118584275 1.1107103 -0.060029164 -0.90612006 1.5264201 -0.01290657 -4.88316 2.1893117 -2.1040447 -2.5097358 -0.39436704 -2.1508195 -1.9933419 0.22253084 1.5372605 2.960236 -1.5175725 -2.1832576 -0.5856889 -1.4122375 -0.44659337 2.4634695 2.7399387 3.2543983 -0.0063542053 2.0164485 -0.5195476 2.382662 -0.94218004 -0.0111839175 -0.34122145 0.32376832 -3.07593 0.8260129 0.84218156 0.26638955 -1.0806075 2.189086 2.3193784 1.4784839 1.505847 1.2907298 0.80171514 0.44841027 -0.3065933 0.59675884 -0.2430701 -1.1859185 0.946619 -2.4767509 1.8008335 2.2942934 -1.97754 1.024843 2.005719 0.94966006 0.85389847 -1.1482118 1.7780216 1.8093042 -1.7182093 0.47713712 -0.8432907 -0.21721333 -1.9000949 1.2402192 0.8763996 2.2145383 -2.4688017 -2.0187302 -0.0033855196 1.8851411 0.9182868 -2.6526003 -0.66994464 0.6223953 2.1531146 -0.4613558 -0.3713151 0.027450517 0.40018135 1.1421427 -0.268723 1.322468 -0.17892554 -0.8930821 -1.280349 -0.5262991 1.1984286 -0.47557378 -2.296568 -2.5109696 -0.5525827 -0.20778002 -2.4142752 1.3092281 0.22414017 0.6081605 -2.4027972 -1.1668247 -2.373633 -0.43957013 0.05080895 -0.67046154 -0.3871025 2.3166587 0.7092049 2.0970416 1.0827197 0.8012994 -1.5947845 -0.9109565 0.51794994 -2.0991611 2.8839772 3.266276 -2.1488318 0.0677485 2.3416576 0.4985519 -1.6685567 0.52334225 2.00355 -1.6106834 -0.15934305 -0.34267753 4.5327435 0.45396346 -0.5034825 -0.2960486 -0.1856764 2.698001 3.2266784 -3.340069 -0.83425105 1.7587059 -0.9192698 -0.08375609 0.666682 -0.86318934 -3.459655 0.5564598 0.6559505 0.62362856 2.2777798 1.8220344 2.8028314 -0.6566685 -3.2578104 1.7354736 0.2330219 -1.4511642 1.0326134 -1.3102951 3.3842237 1.0167679 -0.8119507 0.28045148 -0.5599005 2.650503 1.3647684 -0.13632733 -0.75977635 0.7021191 3.6431906 1.9530553 -1.5137181 -2.7705505 0.7485864 -1.082695 -3.1853232 0.49448866 1.8217722 0.8342858 -1.7240546 -0.5512346 2.232045 1.4900051 2.8139644 2.8206673 1.3092119 -0.8862668 -0.21167517 1.5050704 2.1708722 0.8032095 1.0792612 -0.62362057 -1.6111763 -0.085488014 0.66015995 1.3328209 0.74597454 0.21477187 0.6959888 0.039528534 2.5633123 0.98378205 1.2191834 0.8386655 0.9074099 -1.1106296 1.0822567 -1.1375769 -0.72766083 -1.4817321 1.5245659 -1.061952 -1.0522048 1.8775412 -1.0366043 2.272375 -2.4927106 0.62401384 -1.6884291 1.6956967 -1.9310967 1.8796496 0.32427576 0.6538136 -0.63955253 -0.33925635 1.3983982 -0.6963068 1.1467885 -0.61076766 -2.1516445 -1.8168436 -0.6786796 -0.19063483 0.33795577 -0.8686443 1.962891 -0.32396778 -1.5357451 -0.0321958 -1.9397169 0.81792456 2.6681192 0.7767522 -0.45477897 1.6493607 -0.29736942 -1.4225178 2.602257 -1.0373582 -0.38511977 0.40578845 0.9689264 -2.300986 -0.32442334 -1.167566 -0.48798525 1.239678 2.3656845 -0.4046077 1.9412289 -0.88254035 -0.35144526 0.0750922 -0.16557583 0.7004205 1.7230477 1.8520632 -0.46614194 -0.51838195 0.32295603 -0.7772492 -2.7883055 0.91115665 0.31489432 1.0702578 2.204556 -0.40727934 -0.10160267 0.15300065 2.0314121 0.50773996 2.2602997 -1.1393718 2.366469 -2.0113783 -0.9065167 -1.6694212 -0.7943426 -0.29554245 2.2660394 0.7398385	(R)-3-hydroxy-4-oxobutanoic acid is a 4-oxo monocarboxylic acid that is 4-oxobutanoic acid in which the pro-R hydrogen at position 3 has been replaced by a hydroxy group. It is a 4-oxo monocarboxylic acid, a secondary alcohol, a hydroxyaldehyde and an aldehydic acid. It is a conjugate acid of a (3R)-3-hydroxy-4-oxobutanoate.
9547180	3.4515944 8.42641 1.5664899 -5.067194 1.831808 -7.196838 -1.8792082 6.5581503 -2.6130707 3.842175 6.4839606 -6.927122 0.30809277 -1.8315588 -1.551898 -3.2973926 -0.021360114 4.455479 -11.085516 2.013341 -6.4055285 -4.9891725 -2.1113 -9.98655 -4.714513 5.1662974 0.22179288 7.1679535 -5.5562806 -5.4105124 0.4874323 -3.537481 -1.4365124 5.747397 7.2620564 5.3814807 -2.907627 12.400851 -2.1359835 4.3894105 -3.8714817 -4.431446 -2.1150787 -4.204765 -9.86098 0.28293702 -0.76795834 2.9979215 -0.8257511 5.6602244 8.154916 3.2194319 5.2658563 5.320378 6.2432137 -5.9074354 1.639118 -0.8779834 -1.8809752 -4.3372207 -0.7815979 -10.520483 3.7636833 12.818928 4.0557942 0.87140685 0.54821354 -2.3091402 4.9823084 0.38773343 -0.29074433 0.6897253 -6.803446 6.001227 -1.7337147 0.97385895 -3.811814 6.328302 1.4209751 2.8032463 -5.3696227 -2.481302 0.119206145 5.019175 1.0027685 -1.0047358 5.9891977 4.612228 12.187764 -5.605777 1.0865948 4.237561 4.7919273 -1.1835564 -0.2994408 0.28754595 4.7827764 -1.5929272 6.1968174 5.412169 6.676859 4.690685 -5.9884987 -1.9817513 -7.8245454 2.2066083 1.3332961 0.8947513 3.0317428 8.863407 -4.642319 1.99148 -7.338941 -0.9064691 2.9124818 -0.24716154 -2.5750873 2.6700246 5.638023 6.9286923 10.277597 3.2463124 -10.134272 -0.7332344 3.8440237 -12.202703 8.262525 10.608168 0.7587024 7.2850924 9.949154 -3.7842188 -5.5408735 5.920735 9.609549 -1.857001 5.057775 2.913634 13.641454 1.4678099 -5.5325837 0.2827215 -1.2865406 4.922238 12.357999 -14.71229 -3.8539424 11.683058 -8.561395 2.8889198 5.300936 0.905436 -8.759526 2.0251503 -4.6502767 4.728079 8.323423 11.763847 14.7387705 -2.2833593 -10.121071 1.749643 -7.61829 -6.3483315 6.936304 -0.80864227 9.756472 6.998791 -6.45885 5.7884803 5.63715 9.4758215 0.86100686 -0.42699262 -3.0939462 -1.0422932 14.540879 5.6489296 -8.139554 -10.285288 0.30322975 0.7354905 -5.6210904 1.3524846 7.388177 4.0196366 -0.071029335 0.5642526 4.345168 6.277348 2.6289022 12.327653 -0.7506638 -1.0752798 -0.5623342 1.8304687 2.7654305 5.5698714 1.4044062 0.792737 -7.9016294 -1.928772 4.965156 4.936402 2.741998 -4.5992937 0.36026773 0.91095656 1.1676195 3.7834013 -2.261416 -1.0302271 3.5186346 -7.0073457 -0.570946 0.4879954 -6.124423 -0.12635331 10.728553 -2.8955126 -4.423114 4.068707 -4.3082576 5.887247 -15.785744 -0.22166866 -5.042865 2.1698391 -5.6862125 5.0239086 1.049755 3.673959 -5.0790825 -4.3413615 0.40436953 -0.17556764 11.356155 -0.73051417 -5.133364 -0.82046133 0.05589953 -1.4597121 3.2012439 -3.2178519 6.0448203 1.9027083 0.2640661 -2.4903882 -1.5967462 5.6785064 5.548834 -0.1101867 -0.946861 0.99121046 0.9753117 -1.9719672 4.5920753 -8.857246 -5.432884 -2.0561588 1.6350099 -5.4188423 0.13391423 -4.36129 6.3183064 -1.2797636 1.2708261 -6.0606523 6.2125244 -4.7080007 -3.2842722 -1.5401258 2.2967448 -0.83198583 4.432314 11.893825 -4.422469 -7.8006444 6.0015154 -1.9989803 -2.1892278 -2.4425728 -4.0168905 -1.7433012 8.533849 0.7581002 2.5257123 -1.861147 5.888024 3.2682486 7.8445983 -0.02607233 7.268259 -2.0190172 3.461646 -7.3505087 1.9419988 0.5013748 5.1615896 6.251846	1-myristoyl-sn-glycerol 3-phosphate is a 1-acyl-sn-glycerol 3-phosphate having myristoyl (tetradecanoyl) as the 1-O-acyl group. It is a 1-acyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1-myristoyl-sn-glycerol 3-phosphate(2-).
70807	2.1371913 2.5880015 -0.65979016 -1.4075049 1.7438776 -2.4731982 -5.014275 3.233931 -2.5131264 2.628551 4.931714 -4.2812123 -4.2312474 3.87507 0.3040922 -2.7652874 2.2193034 0.8084674 -2.751337 3.658144 -5.4102426 0.16298291 -5.5018826 -4.702591 -0.45018995 0.40915236 0.4792055 5.258916 -4.385732 -1.1125695 0.14833978 -0.3282913 -0.8185275 4.936057 2.4674485 1.0388174 0.27456483 5.669173 -2.9441757 -2.3936317 -3.3444512 -3.0126228 4.427835 2.485014 -3.5393066 0.3187593 3.1996841 -3.572896 -0.85819036 2.0299835 1.4553405 1.230483 3.054193 0.51852584 -3.0506084 1.8678308 -1.7755593 1.6443319 -2.522797 -2.1986303 3.4883866 -2.2405305 -0.45234126 3.7481437 -0.9390702 0.41406155 -0.19412321 -0.5923971 1.9814048 -0.009450525 0.6958964 -2.3061035 0.15703009 -0.16126604 -0.4167548 -2.0658123 0.20139107 8.323524 4.1866593 3.8370354 -2.072159 -3.616385 -0.7606746 3.5783188 1.6122022 -3.4849782 -1.0170846 1.3016691 7.257441 -1.8875782 -0.40177962 -0.414953 -2.4905756 -0.16659003 -3.093544 1.6363469 -0.9367331 -1.9027566 -1.1732359 3.950608 -1.7872189 -0.92216194 -4.5533576 -0.043605328 0.12373522 2.6246853 -1.119133 -1.1604576 1.1183499 2.9475093 -5.37969 1.1859471 -0.21751443 -1.1570605 4.80783 -2.5241237 -1.8449553 1.5721697 0.44317114 6.7933345 2.155933 1.5356587 -3.8958442 -0.5462121 2.5284407 -4.3858504 5.5814166 2.0262659 0.66664153 3.0446615 2.1989055 -1.8895721 -3.9337173 4.9628215 3.1863625 -0.7037597 4.1299467 -0.13252112 2.7370036 1.658626 -2.588723 0.37104392 3.2000804 1.877919 4.117194 -0.5545857 -4.5335 6.360947 -2.241562 -0.3608032 2.4543436 -2.3491569 3.076641 -1.5424997 -1.6679897 0.805419 1.2750138 1.4527853 4.9415917 0.27426964 -2.580257 -1.3179818 -6.4467316 -0.7061758 0.2144546 -2.4775548 4.7618804 1.937966 -1.7877027 0.2551067 1.316921 0.7196925 2.3319154 -1.8061849 -0.95579606 0.99142754 2.947066 3.7432415 -4.4452996 -1.7761382 1.1249235 3.6452606 -2.3802667 1.5339215 2.6198502 3.1028378 1.6253812 0.6237086 0.78913623 2.110903 5.006623 2.0028992 2.1308637 1.6154907 -1.8211637 -0.3449177 1.3867158 1.0901179 0.68839175 1.0209881 -0.38757393 -2.600294 2.3107042 3.1928334 2.146384 2.4414477 1.0155503 -0.05595939 -0.69864005 3.9071832 -0.749898 -1.0401073 -0.56711954 -0.8739629 2.9773643 -1.448426 0.35692143 -5.0950527 -3.8965037 -0.10769479 0.68551314 -1.1388828 -3.68563 -1.8544431 -1.910861 -3.03277 -1.0473781 0.82202494 0.09243959 1.805075 -2.3222027 0.16505235 0.64383996 1.5625495 1.0475891 1.3565958 1.790438 2.2498899 -2.690792 -0.91695553 1.1810784 -4.311902 -4.123238 0.23992148 -1.6325145 -0.0021362603 3.954101 -0.7210183 -4.6780744 0.2892471 4.3939385 2.237473 4.820966 0.2103726 -2.7339637 -0.06961289 2.296232 -3.7638676 -1.8992056 -4.0586886 0.17762178 -1.8070635 -0.23522666 2.5144606 -0.5811715 -2.8316638 -1.2762021 -0.402348 2.4766216 3.1650858 -1.8252578 -1.2389523 -0.43663928 2.2091086 6.5275865 -0.39501792 -2.6347528 -2.4570868 -2.1046863 -2.2555478 -5.4332523 -1.1042118 -2.1585035 1.413553 5.104765 -3.3891842 1.1817632 -1.0421666 3.9356935 1.1717061 3.654347 -2.9242473 6.003968 -1.5478847 0.6403767 -5.0884604 -0.9625272 -0.29261255 1.5348227 2.848646	3-(N-morpholino)propanesulfonic acid is a Good's buffer substance, pKa = 7.2 at 20 ℃. It is a member of morpholines, a MOPS and an organosulfonic acid. It is a conjugate acid of a 3-(N-morpholino)propanesulfonate. It is a tautomer of a 3-(N-morpholiniumyl)propanesulfonate.
5460320	1.9928831 1.5976439 1.5884132 -4.115374 0.17602277 -3.6004663 -1.15045 3.7513807 -3.090733 2.3769715 3.415533 -4.813932 0.9176663 -3.02612 -1.8903569 -3.3483865 -0.34071857 2.04478 -4.512641 0.027424404 -3.814119 -4.1901107 -0.63252956 -7.736957 -0.7183313 4.294561 1.4204972 4.7422347 -3.0132668 -4.6265144 -1.1856511 -4.6270347 -0.044480857 3.7171621 2.8233838 3.5052397 -2.0721283 8.324139 -0.69171304 6.5335255 -2.339743 -4.287434 0.61524725 -0.99919873 -5.657202 0.88644516 -1.1348374 0.93336594 -1.0052892 3.193526 4.685036 1.8684357 3.4727738 4.3726287 2.75236 -2.735349 1.7034636 -1.9674102 0.21590474 -0.9885887 -0.61142665 -5.4483585 0.41347662 5.793097 2.2234492 0.5284567 0.26077622 -0.6070181 2.7234335 -1.0391359 1.1085933 0.025459096 -3.595859 1.9631768 -2.0363488 -0.6142526 -1.8584689 2.0133896 0.6114679 1.1116738 -3.3893812 -3.2287662 -0.5623591 3.695242 1.8644938 -0.6802681 0.3205585 2.7507656 4.6987286 -2.5523107 0.7149993 4.5637546 2.4060414 0.75740033 -0.5979965 0.07335845 1.6066995 -0.9265071 2.0117264 2.6689084 2.8983135 1.2903888 -3.17881 -1.4757813 -5.7710824 2.1941595 0.32822132 -0.99955046 1.8254284 5.1844106 -2.5785096 2.2926385 -5.54359 -0.53777826 0.9770933 0.0028507113 0.8502549 2.031648 2.757055 4.909642 6.7668157 0.6198369 -3.4645512 -1.8036598 1.3854212 -7.375118 4.519172 5.755351 0.8930699 3.274295 6.4332447 -3.8806553 -3.4595668 3.14753 4.068328 -0.28682384 2.4328125 1.0517311 9.077912 0.6448237 -2.9270082 0.6117223 -0.76114833 3.9956036 6.0207214 -8.464973 -2.3144236 5.383201 -2.9609115 1.4751242 1.265968 0.5620496 -4.406153 0.4134621 -2.4992576 1.7315874 4.2369666 4.8346944 7.8620315 -0.9217527 -7.3647327 1.8125714 -2.649069 -4.7764463 3.7929668 -1.7384523 3.3370638 5.1992326 -3.9542134 4.185632 1.9670802 4.863041 0.39339703 1.4342303 -0.93956065 -0.28931797 7.575123 3.7984002 -5.2536573 -7.4888334 2.669354 0.4708265 -3.6575496 1.2720397 4.257004 1.9612372 -3.0545287 1.2370586 1.9415427 5.186102 2.864578 7.40525 -0.87143403 -0.10202816 -2.2293434 0.6408146 1.8695574 4.189542 2.3017 -0.31946373 -5.651066 -0.970827 2.2010126 3.2054381 -0.020977534 -4.042914 1.1433834 1.0874187 0.4992592 1.7842518 -2.5514781 -0.9269675 2.8968225 -4.9684687 1.8810174 -1.0282855 -5.0003653 -3.2327614 4.1105747 -1.0702932 -1.4939407 4.664523 -4.081415 3.5620425 -9.878881 1.4668641 -1.7600024 1.0252732 -4.5502324 2.5013568 0.4226939 1.1807204 -4.047611 -3.2939646 1.1280417 0.6450525 6.4883137 -0.7819212 -2.686143 0.6442946 0.89455223 -0.82473445 0.67252797 -1.0269105 2.1156409 -0.027246118 1.6052039 0.07842381 -2.749529 2.8994474 4.8006697 0.26882422 -1.765543 0.7739824 0.11645075 -1.3782024 4.407882 -3.2420046 -2.935551 -3.7408748 1.8863553 -4.614267 0.012551874 -2.4549048 2.5098567 1.0808887 0.09901193 -3.4586456 4.244829 -2.3997493 -2.9732647 -1.3241663 3.8056905 3.6439946 0.50718915 4.4610133 -1.5883857 -2.0771022 1.6265897 -2.1264634 -3.7505121 0.19703916 -1.196676 -2.2491326 4.3012543 1.7504998 2.1307352 -1.2655417 3.4360197 1.5646753 7.094157 1.7085488 3.2330077 -0.8438381 1.4324783 -4.9508343 3.0038035 -0.07000364 3.3994555 3.7656834	3-oxododecanoate is a 3-oxo fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3-oxolauric acid.
15560094	6.762224 2.7870624 -0.8417863 -2.2234917 -4.9981117 1.4900707 -4.5168223 -0.73380286 -0.3602637 7.4962974 9.924582 -5.0783405 -1.3479431 10.035207 2.2412775 -1.1319921 14.261559 -1.7179179 -6.1177263 2.5122569 -1.7671151 -8.036803 -6.900128 2.5144267 -7.8999314 1.4698358 -1.0004416 12.329249 -0.49681836 -5.88219 2.4219565 2.5005796 -3.0957117 5.1398916 10.665591 -1.1892269 -0.16662106 3.710598 -3.5621045 -1.352356 -4.4823265 2.185858 13.130976 -3.7038696 -1.8233564 -1.0280199 0.21613744 -1.3674473 -1.8384308 1.9902673 4.787944 -5.4233656 3.5485911 0.91476274 0.13467309 10.10982 -1.7201117 7.855516 -1.3151667 -0.15121126 7.944169 -5.837378 -3.3684943 13.543749 -2.8417346 -2.8709147 2.3292172 2.5558667 3.6424203 -4.3250337 -5.62399 -0.37948424 -6.1340027 -1.8547382 5.0272603 -2.1992996 1.1877381 10.192754 3.9481566 4.5483227 -3.1930025 -0.13878791 -0.27001363 8.84255 2.125121 -4.2051983 1.5303178 -6.4368854 10.168648 -3.2568045 3.8960419 -0.3069743 -4.331644 2.4056962 -0.9913881 5.4267898 -1.877664 3.5446453 -4.6542974 -1.7084169 1.7500548 -10.584231 -4.296026 1.7449654 3.5475795 6.6391063 -5.4267807 -9.128004 -3.2663605 7.446497 -6.0628796 5.506032 1.657696 -1.8640558 4.942043 -5.0986085 -1.6303003 -3.3292441 4.852696 8.313999 1.3973804 4.332012 -1.1500325 -1.112467 8.388303 -9.775783 6.74865 0.14520401 -1.7161995 6.2663946 -0.84616715 -0.513367 -8.765413 1.8468271 6.4452686 3.2195647 3.112878 2.6075063 8.032388 5.958135 -4.314389 -0.96486276 1.7520002 4.537807 -0.8018167 -5.4717083 -6.892036 5.1129155 -3.7156894 -1.4510794 -7.5752053 -1.3324274 -5.869062 3.8314347 5.951284 -3.0354621 0.58397543 5.092329 6.8134837 -4.5433407 -2.390003 3.0377963 -4.531977 -3.008211 -10.580526 2.5289545 6.6094456 2.803426 -4.11699 -3.7221024 0.26074922 5.5436873 -1.799451 -0.1667923 -3.7054753 -2.6783257 -3.0499933 4.555834 -1.1929153 2.532148 -4.205399 3.8959432 -5.7231812 0.73453295 5.397887 -0.16957328 -6.878212 1.4065977 1.4130212 1.5804522 7.289243 3.794169 2.576668 -6.554944 4.8881 0.7744016 7.2674365 -2.711744 2.538074 4.005414 3.4571419 3.764964 4.045831 7.2432785 1.5686935 2.7358227 5.481222 -1.15014 2.2426176 3.935884 0.12569955 -0.9692695 -4.916544 -7.5752244 4.0079627 -0.15755619 1.8571441 -4.350651 0.82715225 4.426687 6.2136927 -3.2381063 -4.261972 -1.7455398 -0.34304267 -6.60866 -2.787316 0.9831492 1.1640649 7.158512 -2.5387337 -1.2450109 4.7702594 -3.5488214 2.2760715 2.4884956 3.059681 -0.8598231 -2.72717 -10.501683 -3.8671663 0.43660533 -4.823519 0.82020694 -7.484275 -1.4295338 -1.1621666 5.939913 -5.038601 -3.6046207 1.2573566 1.8962985 -0.8425198 0.049558178 1.2906762 7.7307057 5.161386 -3.5529954 2.1194 -2.4038732 -7.9376335 3.5079992 -6.5299253 -1.5132285 -5.258223 -4.3270497 2.4179792 -1.0429974 5.8492064 -1.3748786 -0.29946935 -2.7447195 -2.7173984 8.925167 4.3868303 -1.8621634 -1.9721129 4.284994 -3.0759096 -6.751163 -11.618505 -2.939108 -1.893599 1.4729078 -1.7265513 -4.3800783 -11.692715 -0.45864147 9.057364 4.955705 4.7254415 -0.89117795 11.274326 5.2192893 -4.502908 -9.956259 1.0749214 -1.9571472 0.34164584 6.110224	(13R)-manoyl oxide is a tricyclic labdane diterpenoid that is an intermediate in the biosynthesis of forskolin by Coleus forskohlii. It has a role as a plant metabolite. It is a labdane diterpenoid, a cyclic ether, an organic heterotricyclic compound and a tricyclic diterpenoid.
46173712	2.0929182 17.738493 -0.18983872 -2.502842 7.0401855 -26.824127 -4.7764206 11.163215 9.142178 9.57651 8.050038 -18.635847 -6.089366 10.067313 4.8025975 -4.736548 4.639571 -4.717285 -34.130383 13.903176 -14.040971 -14.515472 -19.080719 -9.19981 -13.480112 4.2859883 -2.6493292 10.854138 -3.2172427 -13.889269 2.2645266 2.7545223 5.6818705 10.973621 20.180805 1.2689369 -2.8842509 13.996964 5.0142493 -1.383379 -14.041253 4.8993692 -6.662595 -2.7537277 -14.831366 -0.10258368 2.7246747 2.7701511 -2.1674004 13.34736 13.899917 -3.389367 8.82527 7.81002 16.8109 -4.2882013 -3.9218366 0.6943053 -9.11475 -9.869586 3.7944696 -10.177455 9.1847515 10.952837 -8.821524 2.6228898 5.1628265 4.611926 1.3067313 0.92475724 3.3897834 5.8377857 -18.854225 5.713279 -2.1148953 -0.48435372 -17.257284 12.724324 2.5087862 8.648869 -9.047599 -10.239141 -3.8052201 9.058837 0.920599 -2.3187892 13.274588 6.0253153 13.069375 -8.94748 -4.030891 -2.4710689 2.732506 1.8454326 -5.7949414 -1.7838922 11.21439 -3.5950296 2.3080149 -0.526618 10.163276 5.12695 -16.738804 -1.1494876 6.3723335 -1.7764037 6.0849795 0.25309438 3.623875 13.697977 -12.755709 1.979917 -5.0862775 -2.8964093 17.78355 -7.2609763 -0.20955358 2.8221786 15.839831 11.422034 14.350693 -0.9949482 -25.243511 -0.7358106 10.386577 -19.01528 27.388275 14.554947 -6.7015967 13.46326 8.44295 4.467732 -15.173457 19.05456 27.793242 0.3299749 7.677506 -1.6225421 23.446945 14.348591 -1.3415117 -3.4121523 5.900253 10.871463 27.362043 -13.424306 -9.001469 26.295338 -22.355484 3.221042 16.619217 1.7883935 -21.092457 1.9713382 -3.741823 7.468535 22.893923 17.721157 20.843304 -8.087716 -14.552228 -0.8210703 -19.38987 -5.343681 7.5365434 -12.268362 36.163208 9.410145 -9.1786175 -3.063372 5.863915 7.0046544 14.424108 -7.0072193 0.26924688 -3.2592838 19.147581 6.822775 0.17260516 -2.579154 -4.4438925 -1.0130646 -7.5832443 -5.954512 13.412233 -0.08945188 1.4451934 -9.268904 3.620582 -3.605751 18.311323 7.7025514 2.850869 -1.0478915 -6.630066 8.372578 -0.30736813 -3.8889399 -0.9385003 -2.3969746 -5.6236644 -8.909258 9.52492 15.182465 7.092139 1.7874349 1.6401964 -4.760171 9.367773 12.161255 3.264801 4.1045303 -2.8037114 5.0096354 -2.2390192 12.298715 -1.3417355 6.71386 9.979819 -5.0093155 -4.14447 -14.26565 -6.245859 8.09973 -13.524358 -10.1869 -9.375369 -4.835729 1.6807936 0.05408047 -2.1846576 8.734917 -2.9252656 -0.63662016 -3.0688138 3.3860195 15.835469 -2.6738107 -6.2061553 -6.873385 1.2582507 -6.5178175 -4.14185 -1.7680411 9.700403 -2.0883114 1.4693404 -9.464482 -1.5851468 -1.8293952 9.747859 6.582577 1.3465647 4.950993 2.599383 13.885943 0.118939444 -23.25256 -6.9827766 -1.1646733 -6.13176 -8.1478195 -0.23129033 0.70092297 5.023498 -4.533175 6.7331376 6.177421 5.9064817 -1.3236278 -2.4876068 5.809451 9.403032 -3.9140213 21.01511 9.38581 0.84044737 -10.811309 2.4288218 5.242856 2.6622179 -10.757405 -2.49796 -1.3288403 10.647195 -14.337195 -0.7408405 -7.7976213 7.8116226 -4.616938 9.675106 -7.4509597 15.078373 -6.0491676 3.9610598 -14.577552 -3.8637195 3.4416354 5.471781 7.5037103	N(omega)-(ADP-D-ribosyl)-L-arginine is a L-arginine derivative. It has a role as an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It derives from an ADP-D-ribose. It is a conjugate acid of a N(omega)-(ADP-D-ribosyl)-L-arginine(1-).
468595	1.0080647 14.958682 -6.549376 -8.883109 2.9063587 -13.551521 -22.961584 10.242398 -4.9659233 5.3377705 12.965085 -17.684135 -1.4311442 19.194368 0.9345447 -3.7783194 7.65919 3.690575 -20.744295 10.9296465 -15.043244 0.7038415 -13.136047 -15.672862 -4.6658564 -1.8703885 -1.4794044 16.985495 -4.5727015 -10.089032 4.930718 -1.8268753 4.041634 10.833989 3.6298254 3.3343115 11.525725 6.1427884 -1.8741077 -6.685261 -10.924616 3.0114174 7.8242464 -6.0500655 -9.218663 -5.2188077 13.176659 -9.871843 -1.9897875 2.2635152 14.948777 1.6074319 8.046017 4.717331 -7.4064837 0.9727074 -4.210369 -8.206139 -11.237166 -5.3099065 5.175724 -5.994929 -1.2858295 11.736435 -2.5672498 0.9514066 1.5334809 -1.4832261 0.8002735 7.5932045 -4.0413523 1.2000594 -1.8825268 0.6401763 -3.7110393 0.07543379 -2.6474886 15.955289 17.243238 14.565411 2.4738564 -7.492183 5.597223 7.35604 -0.5483376 -9.446802 8.4341 0.43160686 24.288382 -11.851118 -7.376273 -15.828717 -1.1059169 -3.0927143 -4.175793 8.793276 -3.2008188 -1.675903 -14.022074 4.5309424 -3.497537 -7.1447906 -12.291974 -2.9180083 7.7056966 5.691774 1.7741432 -4.756816 -4.6317616 14.069343 -4.260517 -7.449687 -5.2926626 -6.5531616 19.077438 -9.355615 1.9510581 7.1833997 9.436648 12.390881 5.4336963 -5.637794 -16.331282 2.447165 15.238656 -14.076098 19.244219 17.40632 4.05283 7.3053465 10.72858 0.20668478 -23.728167 11.188864 22.112606 6.7719545 0.9808316 -4.5904694 8.198941 9.548484 0.106882155 0.14367223 7.354555 8.858106 16.78845 -15.7346325 -9.475609 14.32481 -13.670989 3.3392675 14.283423 -8.436739 -18.279026 3.1684654 -4.599631 -2.1201913 10.249221 7.399675 7.633172 -11.953969 -3.1796296 -6.7751613 -18.581327 -6.8469267 3.5357919 -15.042694 31.23206 7.282176 -9.150658 -5.80045 -2.8722272 -5.623792 19.212297 -6.0649886 7.710354 -7.3390174 5.887381 -0.6219921 -10.442229 3.5952003 12.704382 1.3310612 -8.739363 -2.3814106 16.503527 0.112898275 -10.050105 6.6574397 -2.5765462 2.938151 23.755962 -5.619978 -1.6641074 -6.759088 -5.357696 -4.347775 1.2522739 -4.5115104 0.45808995 2.211288 11.246378 -10.58499 1.2261121 5.1043878 3.081777 8.470257 4.327047 -9.016849 13.45358 8.688351 2.6906917 8.925011 6.5897655 10.512737 11.713123 7.9245014 -1.0659194 2.9657826 -8.366476 -2.8330681 12.22861 -27.08252 -17.730217 -10.269971 -17.581797 -2.5629766 5.485768 -7.38739 4.1212144 -3.109356 0.30415028 16.01999 5.1742115 -4.102664 -0.49074516 3.9948378 -0.9149396 6.9803543 0.2792242 -3.5197358 1.0297049 -14.625708 -13.735497 3.999307 -2.0247536 -4.5318346 9.381708 2.7635472 -15.9071865 0.6381451 14.076395 14.084088 17.541475 -0.8737773 -13.756526 3.5780544 6.2075033 -13.014105 -1.7988156 -14.94738 -6.137085 -1.5271971 -10.260319 10.590234 -13.570174 -6.241818 -6.0441914 -0.38787875 4.6253266 7.632802 7.0097346 -3.209516 -0.33997726 10.830106 29.79341 -11.350559 2.2649374 4.342122 -8.74251 -1.2483742 -13.902614 -11.382036 -10.816329 14.349438 7.136243 -6.541136 -0.59183383 -7.005266 5.8023496 -2.3446996 6.3311696 -0.018858299 21.551844 -11.279365 3.9965382 -16.477417 1.1232654 2.6812484 0.4666857 9.0906925	Posaconazole is an N-arylpiperazine that consists of piperazine carrying two 4-substituted phenyl groups at positions 1 and 4. A triazole antifungal drug. It has a role as a trypanocidal drug. It is a member of triazoles, a N-arylpiperazine, an organofluorine compound, a member of oxolanes, an aromatic ether, a conazole antifungal drug and a triazole antifungal drug.
4347013	-1.6056944 10.991546 -8.245056 -4.7608833 6.131741 -21.039913 -18.250664 10.0105 -13.426304 16.613285 20.06721 -18.004032 0.052069105 15.420761 16.51092 -12.95906 -0.55898166 2.129359 -22.080442 8.010341 -18.685131 -7.209786 0.08492297 -12.000795 4.8719687 -0.89809656 -3.600411 13.978803 -9.950481 -14.093713 -7.264482 -5.5743804 -0.066570744 10.708005 -2.4892282 11.413031 0.39723036 11.574468 -0.0038906038 -2.572176 -4.876767 0.6821826 8.395597 -7.807387 -6.6162 -2.855199 21.605427 -12.401523 -10.631892 11.827945 17.838722 2.887041 16.497108 12.19123 -3.7431884 1.4551854 -10.9894905 -10.798034 -13.228394 -2.0492914 8.588022 -3.4831388 -4.081105 -1.9047953 -5.378882 6.434499 3.2356381 1.1198937 -1.7651844 5.59577 2.9594908 -5.224389 -4.8121676 3.3297606 -6.691793 -8.3187685 -8.57792 14.29877 20.855377 15.586432 10.605234 -9.789519 -0.627018 1.8322556 -1.7067986 -3.6955228 0.08251535 1.6363133 16.34155 -1.5649205 2.1549864 -9.908858 -6.2666216 -0.5219818 1.9172035 5.278634 10.411138 -5.296878 -13.624556 3.765842 -15.848328 -5.606578 -14.546478 0.14058566 6.387041 1.6778535 -0.36106268 -14.042104 6.033181 6.879136 -22.716917 -4.8294754 -9.3170595 -8.273182 11.870841 1.7601113 10.677554 4.3756785 -3.6663482 20.350853 12.687734 -6.690404 -12.576308 -10.987222 20.954662 -13.25169 13.624916 9.981064 3.5690355 9.305059 16.487589 -3.3818793 -12.845812 5.741248 7.4783187 7.5790157 3.654217 -14.782711 1.4194149 8.770644 -10.469077 -0.69390976 0.6997703 2.743949 24.462776 -7.3066072 -4.9537663 5.2525067 -9.872348 0.87965846 22.274181 -21.548447 -17.224754 -2.0194547 -7.103523 -3.2125945 7.44117 -2.4471989 2.6381214 -7.7003984 0.6319691 -1.9609277 -14.306422 0.10764123 17.503054 -6.8196487 18.154245 7.996343 -14.657499 -6.607811 9.617216 2.3218813 14.607378 0.39546704 8.7987385 -5.5853243 17.717606 5.4059677 -14.530393 -0.72924113 15.741289 12.757393 -13.555652 -6.5708475 7.457569 5.637525 -17.91666 14.3749695 -1.0381289 1.3942335 16.729012 2.708319 0.7241407 1.7297025 -12.961546 -11.064802 12.60823 5.385395 -2.9713361 -1.3285376 -4.3329916 -33.80806 6.380579 10.219416 3.8858795 6.858474 2.7903466 -4.113323 13.929316 13.007777 -13.400822 21.10636 6.6903596 3.5259278 12.957272 0.90331817 -4.5705905 3.3945615 -5.7256975 -10.613849 0.7652765 -20.928253 -19.539795 -4.8476014 -12.001413 -3.6691008 18.608171 -3.869423 10.996745 -6.5027175 7.4836216 27.876268 5.049051 -6.1637936 -2.7026093 4.159815 -1.158676 -0.046000227 0.9422535 -5.737846 1.5020481 -10.37578 -6.8993983 3.1078165 -10.571343 -4.8647137 17.931704 -2.6632514 -13.688494 4.719913 2.0632827 16.841251 13.648386 -0.55833375 -14.083793 -2.709745 8.212178 -4.0553627 1.1519941 -18.17484 3.817149 -7.6465635 -7.7882667 9.837478 -12.553882 -4.9822145 -4.8634677 3.8011491 2.278301 16.98916 5.0725117 -5.6938295 2.9050317 22.01066 26.821293 -12.706964 8.6698065 11.51462 10.068193 -4.7491155 -18.41984 -17.010836 -9.342271 21.524122 19.396378 -8.373666 16.634306 -4.0760527 14.340155 2.0988505 10.662275 2.8895879 16.328873 -5.834248 5.766222 -7.9152803 5.667669 5.112459 6.971489 11.141599	Acid green 5(2-) is an organosulfonate oxoanion obtained by the removal of two protons from N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium (the free acid form of the biological stain 'acid green 5'). It is a conjugate base of an acid green 5(1+).
49852358	0.015888609 11.658413 -8.214162 -6.617454 -6.8195863 -8.792313 -10.007419 6.7247233 1.6060162 3.9101815 3.7665012 -16.445356 6.2818537 27.322891 7.4727597 -8.829642 14.673999 -0.8213656 -18.380686 10.157011 -7.5648875 -11.970651 -1.8258237 -16.290136 -7.4057155 0.07472038 0.39141756 17.26494 -10.049816 -8.92852 -6.1593256 1.6449896 7.672523 14.572232 6.5116715 13.617376 0.107453436 12.211941 -0.5376033 5.2113223 -0.39428076 2.6750135 2.980766 -13.519001 -3.9202628 -3.6956964 9.960939 -5.663796 1.8078743 9.151936 11.336814 -3.4025183 7.6798067 15.242551 3.6832309 2.6419306 -3.6755135 -7.9759574 -4.4502645 0.16351604 0.30791917 -7.850399 -5.838687 11.342148 -6.8527184 -0.6001115 -1.0462908 11.737078 1.0517623 0.018360078 8.675817 6.314074 -14.087092 -6.822888 -4.8616962 -6.285996 -12.907594 14.88617 16.593624 19.039911 1.9090039 -10.942256 4.902897 7.8866305 0.08316405 -1.9152535 -2.8122628 1.336332 10.095369 -9.352234 -10.107488 -0.5784546 3.7392008 1.7681894 0.39351863 4.582313 2.011009 0.44470644 -9.488124 1.7891521 -0.4128123 -18.598454 -17.270145 -7.195652 4.5479074 1.7423645 2.0456228 -9.255873 1.0006387 3.7067027 -4.6296945 -1.9639583 -13.609643 -6.9369655 9.073154 -9.046576 8.849356 -1.2231143 5.809294 17.970884 12.292149 -2.3373332 -12.985329 -7.7178197 13.874135 -16.176643 18.430641 4.272703 -4.867853 7.045701 13.031996 -4.470943 -18.793102 -0.6647705 23.059422 7.4728446 -1.7177632 -1.7791445 21.178001 18.48887 -13.237472 -5.573054 -7.4173226 10.961639 15.991491 -17.575396 -7.48959 4.489428 -15.117295 7.0770874 8.298035 -4.6247005 -34.76932 3.266317 -1.0281961 -1.550063 13.223167 10.17685 9.12284 -15.983021 -8.878581 6.047635 -4.8672905 -10.007967 7.4316325 -7.4472833 14.699189 9.787011 -2.6241627 -0.68667614 -3.1951482 0.31355068 10.494118 -2.2154665 2.4314976 -4.953532 12.022346 6.9759655 -0.33634803 2.8760943 12.444352 -5.488499 -10.726272 -6.2815976 13.228563 -7.765806 -21.472631 10.060979 5.0127616 2.8521283 22.187641 6.7305164 -0.93685114 -4.74842 -7.195295 -0.30696458 8.520049 -6.091377 2.621415 -5.2084 -4.622663 -11.510305 5.9244905 9.729102 -7.8737216 2.4864147 3.1660197 -5.4782667 15.580711 6.53549 -0.75919807 19.20409 5.097379 -1.7181294 15.641499 -0.6401751 -3.5155635 2.6329825 4.0905714 -3.844796 -0.25191456 -12.639746 -14.595669 2.94242 -20.02353 -2.4032183 10.595503 -6.663551 4.470355 -8.647239 3.00022 13.290669 4.7346725 -16.312855 1.1363772 1.7754465 9.196965 -0.7116915 3.7956555 -1.5789907 4.2669835 -8.415322 -8.7990675 -0.8037852 -1.9803582 -10.09012 7.7660584 4.390754 -4.4152594 -0.5597687 10.296483 6.6160364 -0.24035865 1.0026115 -4.28416 2.117015 14.955218 -10.289345 2.7576714 -14.6554785 0.57093376 -11.248857 -14.406257 5.780421 -17.104141 6.852751 3.7700148 -1.9772198 0.49630138 1.3687466 -1.5228219 4.1793656 9.407411 19.30231 11.398811 -6.9012666 6.69567 9.374951 -1.3210003 -8.482095 -17.918575 -7.89928 -4.328944 6.5832605 6.6832824 -8.9934845 0.6270901 -0.11049303 13.62054 -5.9619884 5.9274554 0.93979305 17.053434 -5.8578835 0.5193461 -10.712403 4.941734 1.7430673 4.2806816 9.856178	(2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid is 2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2S,2(1)R-enantiomer). It is a tetracarboxylic acid and a beta-substituted porphyrin. It is an enantiomer of a (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid.
51351783	-1.712157 21.462217 8.01053 -11.253165 -0.71802026 -47.74123 3.1132257 7.6516457 23.020575 17.71268 8.282654 -17.856152 -14.613189 17.232954 14.216833 -15.365475 13.541926 -16.871218 -63.187008 20.161898 -16.652584 -39.28743 -30.852669 -21.695572 -27.08369 4.766427 8.396 31.956303 -4.2367682 -21.15329 2.219834 -5.130294 7.2357187 23.096485 48.679985 6.837891 -9.807492 29.125473 3.1874998 0.50589216 -19.483673 5.364007 -5.290395 -7.8470297 -18.476976 4.333718 0.19616513 15.847572 -3.5832117 47.200623 27.878117 -11.417234 30.745071 12.75548 41.187565 -5.986687 -10.17602 15.825576 -12.168261 -13.778987 14.656438 -24.05054 5.789732 25.13402 -15.808536 5.230441 14.231002 2.9544232 8.591627 -16.550348 6.908442 15.615982 -36.952354 13.435245 -3.616943 -11.056014 -45.906963 28.091034 2.3202355 1.8852196 -27.480944 -16.309336 -14.771512 9.493544 12.86289 -5.960354 24.847424 6.094324 27.991056 -10.196924 -4.7363243 3.6269307 9.787807 7.523107 -7.6239514 -9.034478 27.638103 4.9623384 6.8825774 -7.276199 26.777905 2.1096017 -37.1235 -6.2535853 10.010138 11.93845 -3.586189 -0.79517674 10.976949 20.666346 -23.593029 12.862999 -5.873284 -4.812332 31.180326 -21.33174 -13.883408 13.087752 29.547247 29.625568 32.87054 9.268207 -22.331388 -1.883724 16.342 -60.8794 47.655937 30.809881 -27.088484 28.82094 9.951754 6.382973 -38.400265 42.485462 55.5915 7.027283 13.597529 -2.3364964 55.315353 37.446953 -23.984016 -1.0623025 4.2852836 18.40586 56.54915 -43.12913 -17.186716 43.643078 -42.724316 7.098224 15.293505 9.374116 -39.227592 13.938479 4.65302 11.655422 45.581295 37.7824 59.376476 -15.1462755 -53.55304 7.127252 -25.752073 -12.437972 17.282194 -9.179344 62.435257 27.277752 -34.66189 3.4817328 23.94051 38.423706 16.786236 -2.9313133 -14.136279 -5.420518 45.533936 37.991302 -10.561767 -14.169257 -22.0454 6.991951 -29.004827 -0.6129168 11.570779 -3.0761878 2.3784232 -15.556938 8.764736 1.4513971 16.034445 29.199377 9.11673 8.867692 0.5627699 16.42543 11.560662 2.703681 4.3893757 9.91966 -5.0012264 -4.4136605 18.588728 37.461212 12.250809 -3.7806504 -2.5759432 -2.0320077 4.533542 21.41655 -2.5705826 -4.773197 -17.486988 -17.64117 -9.914386 15.794362 -2.9089413 0.9506416 23.332611 -13.381134 -7.3733644 6.786344 -10.170258 24.575693 -23.842068 -16.30346 -25.58749 8.843054 7.569604 14.672161 0.83453786 10.141796 0.12104839 -5.1294255 0.89571524 3.4601655 31.087132 -9.237967 -34.372856 -21.371185 -6.161401 2.1489139 1.0150199 -12.679963 19.572884 8.680954 2.401926 -15.613751 -8.711738 3.9320924 11.280157 6.6612945 -9.306898 13.277823 15.039662 16.289455 5.0797606 -38.98647 -17.069723 5.0282874 -14.932656 -23.214262 1.6795564 -4.6500793 10.141671 -2.823 18.383337 15.205345 26.455845 -9.398924 -3.2979214 -0.25370485 9.868798 2.1042874 36.87666 38.527233 -3.6809561 -17.584728 20.68159 14.605989 -6.795412 0.85267043 -5.2203197 -1.9934065 29.751787 -21.681036 -12.86149 -12.45725 35.096935 13.256676 21.997128 -7.6992774 42.668377 -4.530999 10.611788 -39.63885 -6.75549 -0.93396735 21.06864 13.512664	Alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
14158117	-0.051922273 6.6027527 1.7465384 -2.8413253 0.5920167 -13.923678 -3.1293578 1.3304368 2.0225105 3.775341 5.298801 -6.4092617 -1.1582654 6.5421176 4.8866377 -2.2154176 4.0622373 -2.5683036 -15.334312 7.53986 -3.9496355 -8.550569 -4.063129 -6.676352 -4.6267004 0.1239482 2.7600365 7.587253 -1.1873662 -4.522968 0.043377385 -2.0244303 2.3013086 5.071388 9.426938 1.6805798 0.41165242 5.11344 1.9009088 0.4621204 -5.711233 2.9924443 0.3922623 -1.8570505 -1.6567755 -0.72805065 2.763112 1.6071286 -0.9651139 10.295662 6.812236 -0.1829204 3.251679 0.9643295 4.6536527 -0.14727738 -4.6415477 2.514779 -1.4524671 -0.5483214 -0.108056635 -2.6275427 -0.33418652 2.8773103 -3.4056525 1.6154213 1.2738453 1.1035482 -0.12705332 -4.023238 2.0713117 3.232163 -4.9190884 2.6835678 -1.5107434 -4.419613 -11.206851 9.588733 2.388912 5.1935105 -2.4816215 -5.0639853 -2.148273 1.3796614 1.3560429 -2.0047357 2.205548 -0.76743084 6.632304 -3.4099488 -0.3842551 -4.082946 0.49573097 1.8199577 -0.14683029 -3.168428 4.674725 1.0644784 -5.007591 -1.5475078 3.943943 -2.2754588 -8.63331 -1.3980789 5.1426654 3.677303 -0.19950749 -2.2970133 2.3487396 1.1823429 -4.002418 0.27213922 -0.46972525 -3.4800131 9.791907 -5.6496325 -0.57894284 4.1458454 4.9835887 6.446803 5.5767717 -0.33823246 -6.0628614 -3.218572 5.879562 -11.680353 8.388301 7.034269 -6.231543 4.241089 1.2628382 1.3774377 -8.6886425 5.837736 12.130429 3.9544642 1.5755358 -4.767898 7.784422 8.48788 -3.190343 1.3000857 1.9382136 2.9749238 14.499694 -7.898719 -4.855557 7.536683 -7.7226133 1.455254 7.576287 -0.61834204 -9.570234 2.9051898 -0.6716758 3.2885427 7.9003253 4.4316635 9.464641 -6.0988393 -8.909754 1.2774603 -2.3996155 -2.378355 6.106399 -1.6015687 16.90487 6.4021754 -5.70041 -2.114158 2.9070394 7.2615304 5.7915335 -0.18620884 -0.65733397 -0.047424465 7.7448497 4.3468575 -3.939255 0.33881253 -0.63632584 -0.95073664 -9.342787 -1.4606578 2.0037117 -2.3349652 -2.3213923 -3.726902 -0.6131655 -0.26437798 7.0573087 2.5526636 1.7536094 2.2739532 -1.3322191 4.020907 5.7117457 0.018153101 1.1006211 1.0880742 0.8546802 -4.3280606 3.7808855 6.8390956 2.3379974 -1.3626688 -0.4296591 -1.513272 4.4076314 4.1909137 0.75461257 2.0910606 -1.3727596 -2.6380591 0.27791682 3.760525 -1.8608011 0.20125301 2.395648 -4.559933 0.13770421 -2.6488605 -5.20518 3.3167381 -4.4256606 -2.6134138 -2.5432465 1.2603145 2.5981665 0.93475676 2.949099 6.263458 2.2107031 -0.18802118 -3.4611344 -0.5038353 3.4401953 -0.4277013 -6.909747 -4.276862 -2.3712175 -2.7889028 -1.71384 -0.79878 4.072042 0.98348314 -0.47282085 -2.7230046 -3.2964368 0.8721142 2.630243 5.166273 -2.801695 2.2874525 1.398579 3.1501477 1.9394536 -7.8267694 -3.2558007 -1.6754237 -3.424522 -5.1189594 -2.0173652 0.2264055 -3.0503979 -1.182244 4.4183826 2.2271652 4.3354893 0.6645869 0.85569894 -1.3297932 0.29246986 4.793305 8.531231 5.5052743 1.0522218 0.62595195 3.7303777 2.372257 -4.265875 -3.0141108 -1.521036 3.3282146 5.1375933 -4.433735 0.40211272 -2.8594565 7.126078 3.3771496 2.179166 -1.4318107 9.46566 -0.805721 2.210295 -8.103842 1.0170879 -2.4600317 4.815499 4.0608926	1-O-(4-coumaroyl)-beta-D-glucose is an O-acyl carbohydrate that is beta-D-glucose bearing a 4-coumaroyl substituent at position 1. It derives from a trans-4-coumaric acid.
72203	-4.1424675 8.373882 -10.209313 -1.0954179 3.0858526 -17.44933 -11.596334 6.394539 -2.1789649 8.745387 12.290374 -15.712576 -3.03133 12.349836 13.235333 -6.0633073 2.691736 -1.8919506 -21.18389 7.52714 -11.52191 -8.022013 -1.260819 -6.2715755 2.297299 -0.844684 -3.3515103 9.628945 -8.453618 -9.936936 -5.1134257 -1.0813025 3.3339262 12.771475 -0.626042 10.3553505 -1.1875126 7.5309095 1.1337022 -2.2775445 -4.0613832 2.8636098 4.4091406 -3.1392758 -5.7534 -1.5998094 13.133283 -8.913081 -5.557872 11.620454 7.7595654 2.3755429 9.625099 6.5925617 -1.8147001 5.1332655 -11.087576 -4.5874124 -7.2893133 -5.1916833 7.2117705 -1.9264674 -0.9371574 -2.774495 -9.77935 2.6139758 2.9145765 6.676785 -3.137835 5.863879 7.000974 -1.8953278 -3.9515414 0.099867165 -4.4352145 -6.1211123 -9.814658 11.679163 16.572208 16.171547 7.344665 -8.0982895 -0.9549868 5.7666364 -1.9989766 -2.8238604 -3.3911564 0.99870384 11.51672 -2.5505762 -2.2505941 -8.132208 -4.6386137 2.1771603 1.4480678 3.9113314 10.472138 -5.605723 -9.315228 2.9495149 -10.339012 -5.140637 -13.331267 2.5415049 7.4817295 -0.8399345 -0.81398165 -7.615061 4.054734 2.2618604 -17.505484 -0.0575653 -2.1178684 -7.180605 9.743965 -0.3973727 7.3938813 3.4937496 -2.3990486 16.596672 7.6395035 -4.8928213 -9.463304 -9.309772 11.154008 -4.89034 13.538727 2.912383 -1.613089 7.8229485 9.911118 -0.064026 -6.7285795 4.7901764 7.9880958 1.9155762 2.8342152 -7.9033403 3.7628129 10.085437 -7.3271093 -3.1423142 0.15104693 0.4382254 16.754543 -3.9770286 -8.339448 5.955568 -8.723884 -0.37082 15.409348 -12.140425 -9.192609 -2.461499 -4.3609414 0.864994 9.239899 -1.080959 1.1806685 -6.3221164 2.3374906 -1.492995 -9.639631 2.2132325 9.862633 -6.630143 13.551841 3.7126484 -8.661305 -7.515259 4.6870832 -1.1766905 11.549529 -0.94793445 3.7376056 0.27156562 10.862391 6.296655 -4.4913454 0.55447483 6.251801 6.6900473 -8.906712 -6.2400646 5.924834 3.8305256 -9.755513 6.3778515 2.160426 1.3237083 14.768418 3.0755305 3.5076654 3.68785 -8.102935 -6.54371 8.404465 -0.86794984 -2.470547 -5.1049933 -2.8200026 -21.692074 6.937645 7.5897756 2.2801814 7.1182384 1.415738 -3.866984 11.158806 10.076447 -7.6524673 15.731674 2.6286638 5.3992295 8.756675 2.7295449 -1.2709992 4.2209244 -5.922568 -6.9689803 -0.5201354 -14.56443 -11.991206 -1.1209401 -6.8308487 -6.2082114 9.365792 -2.1926513 8.52674 -4.6321945 4.348697 20.10598 1.6125479 -3.1336226 -1.7724268 3.55461 1.422045 0.621698 -0.82750213 -4.184506 0.10728817 -7.8620896 -6.501895 5.2851915 -8.0974455 -4.604298 14.222719 -3.48506 -6.276561 0.9509742 2.532073 10.98781 7.954274 2.3658447 -8.868432 0.9993486 4.2287145 -4.310159 1.973339 -9.951018 1.6308553 -6.486045 -3.0286489 8.13342 -7.749634 -4.8624973 0.33527192 5.6171846 -0.99605274 10.312146 2.5020378 -1.971729 0.6865493 15.96005 16.045765 -7.922907 5.5171804 5.8169484 6.520293 -4.005426 -11.6153755 -10.091515 -2.9724457 12.502527 14.279638 -11.5525465 8.874008 0.28290853 9.384387 -0.7805187 7.970273 -3.2836912 11.2209 -4.2461653 0.07915418 -7.051699 3.559673 3.0883427 5.4784036 6.2329316	Acid fuchsin (free acid form) is an arenesulfonic acid that is 3-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]-6-iminocyclohexa-1,4-diene-1-sulfonic acid in which the hydrogens ortho to the amino functions are replaced by phenyl groups. The disodium salt is the biological stain 'acid fuchsin'. It is an arenesulfonic acid, an imine and a primary arylamine. It is a conjugate acid of an acid fuchsin(2-).
9547119	5.1472363 12.836996 4.7821155 -11.284435 3.3217306 -12.04424 -4.6918197 10.388189 -5.8931694 5.673973 11.596035 -12.82438 1.2931443 -5.0508285 -2.9842646 -6.2599697 -0.6138355 8.8983965 -18.673803 1.7601595 -10.784772 -6.9458504 -0.70050144 -19.860706 -6.3829756 9.976351 0.29430687 13.972063 -10.402498 -10.534218 1.8395494 -8.287628 -3.8353667 10.257677 13.10505 9.494511 -7.1974263 23.465559 -3.1617844 9.494798 -6.2613144 -11.085223 -3.0252686 -7.9212937 -17.790768 -0.47641826 -2.8272707 6.8209133 -1.3150678 11.851622 14.364726 6.1442146 9.461555 9.194921 10.403014 -11.89526 3.3949854 -1.9478941 -2.7412255 -6.824953 -2.7901688 -18.779005 5.3103433 22.269335 7.6587477 1.1797887 1.5860275 -3.702149 8.87579 -0.41185233 -0.7746469 0.50113475 -10.739998 10.838772 -4.415575 1.2352387 -5.6457777 11.567271 2.7309973 4.822911 -11.357198 -3.9479942 0.08526389 10.1486025 3.5552475 -0.9729211 9.466411 8.683632 22.189322 -10.610425 3.4569635 8.6192045 8.886585 -1.6023669 -0.07953596 -0.093997955 6.855689 -2.044987 10.780698 10.653945 11.514248 8.254697 -9.688301 -2.7525716 -15.252395 5.7141285 2.9773724 1.397609 4.7230406 16.536743 -7.8944907 5.465509 -14.013156 -2.3128626 4.7395034 0.17710724 -5.309315 5.661546 10.79756 13.00703 19.172235 6.0359583 -15.574981 -1.9650539 7.598934 -24.386278 15.4522915 19.811697 2.5271394 12.932724 18.5224 -8.583183 -9.485991 10.508263 16.047909 -3.411871 7.452181 6.244491 24.844522 2.1531968 -11.598439 0.19090927 -1.4176875 8.482593 22.140009 -26.412758 -6.8771462 21.304556 -15.119201 4.326513 8.077724 1.8525574 -14.297759 4.0947104 -8.696762 7.594329 13.515491 21.053467 27.00233 -3.4508753 -18.826023 2.372807 -12.588796 -12.29489 12.9341345 -0.35159034 16.063131 14.080547 -11.149687 12.612169 9.867231 16.365614 -0.7020791 0.3793324 -5.7719812 -2.1319911 26.310894 10.674443 -17.960552 -20.933083 1.2221869 1.6236033 -9.607752 3.2724056 12.454625 7.476901 -1.3618822 1.9747814 9.059934 12.983821 4.823459 23.172756 -2.8314445 -1.1235244 -1.1527686 2.0487838 4.068741 10.900584 5.1391993 2.3330567 -13.633485 -2.6605334 7.6627207 9.222186 5.0124354 -9.895509 1.0389675 0.735013 0.6740286 5.353796 -6.1405063 -2.5177898 7.033125 -13.4111805 -1.8966852 1.0608681 -11.3731365 -1.5292928 19.08803 -5.519104 -6.835996 8.727052 -8.906796 10.315369 -30.60151 1.7668847 -9.4725895 3.230961 -10.343082 10.698783 2.6184826 6.2790513 -9.876879 -9.837734 2.3318145 0.9059517 21.735847 0.18006021 -9.852259 0.15041573 0.06693357 -3.5534158 6.4083695 -6.135338 9.355931 3.9049585 2.4103403 -4.5156093 -4.859189 12.043923 10.452259 -0.5546391 -1.701674 0.9047701 3.0229123 -4.2902713 9.327464 -15.441236 -10.400181 -4.8800955 3.4665775 -10.277089 0.95309675 -8.080656 12.180253 -1.7745829 0.97934115 -9.789407 12.779964 -7.822505 -7.000173 -4.2432575 3.5448742 1.0036135 7.1628284 21.996593 -7.772544 -12.772451 11.914767 -4.425078 -5.748766 -3.2720268 -6.5568705 -3.5551386 16.076435 4.109593 3.7564385 -4.219516 11.113973 6.394253 15.118782 2.0226638 13.348042 -3.4701524 7.3799105 -14.622627 5.0461297 -0.45732176 8.072159 10.833225	1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and lauroyl respectively. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a dodecanoate ester. It derives from an octadecanoic acid. It is a conjugate acid of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
86289830	1.6639184 5.007709 0.8879649 -8.47002 1.1959473 -11.211088 -1.3195176 6.566392 -1.9053304 4.077249 3.6053636 -11.5974045 -3.6022296 0.6693462 -1.0253794 -2.3729618 -0.46749175 2.2049286 -18.129457 4.0343466 -9.7237625 -10.564986 -3.0128489 -15.587253 -6.024804 8.607922 1.2263272 12.969005 -5.0431843 -6.7486954 2.719727 -5.539728 -0.78476226 9.508459 13.545005 6.8258877 -7.6472573 17.501179 -4.8002114 7.312489 -7.2399483 -7.2697153 -0.8409313 -1.7438669 -11.569602 -1.6633514 -2.6504562 4.5137563 0.2836872 13.894754 8.991 1.8690314 8.6317625 4.4757996 9.100462 -6.9247127 1.9277822 2.969555 0.09271445 -3.7303548 -1.2129319 -14.047914 3.0930467 16.621416 3.4753163 -0.40685728 1.5154598 1.3435607 3.0817177 -5.494402 -0.43312702 1.3768835 -9.270511 8.848733 -2.3454542 -1.6984202 -6.2585816 10.306228 2.0532339 4.663691 -13.051739 -4.047508 -0.39334932 8.439888 5.0277486 -4.8341107 6.0203323 3.5449252 16.130789 -6.7453213 0.7816181 5.845232 5.2251477 -0.47507492 -0.2961465 -0.94036543 1.4692017 -0.5234534 4.8339067 5.681808 8.806737 3.675699 -8.903803 -3.1352026 -4.4322705 6.995351 -2.229614 2.2879755 2.032315 11.485304 -8.33559 5.5985174 -6.9955406 -1.3117654 6.302459 -5.663917 -1.7219381 6.6688213 9.011655 11.717802 13.23888 5.7242064 -11.483313 -1.7579789 4.033693 -20.377577 12.866344 13.930917 -5.982318 6.074798 12.273466 -6.099332 -10.018166 8.836323 12.92853 -2.6510983 5.681802 3.6865432 18.953857 2.6067972 -10.5751705 0.572017 -0.14238127 7.0424666 17.123053 -17.275518 -8.241418 16.162258 -12.294452 2.3320382 6.003279 0.6170216 -11.137298 4.757163 -5.5281086 5.492312 12.846062 14.009548 19.536634 -2.6764722 -15.940015 2.1520505 -8.422274 -8.463253 6.4308085 -0.0017298162 15.335922 12.849556 -7.533264 6.5822835 5.4295993 12.903725 0.5810151 0.5890521 -3.7433574 -1.8152288 18.250328 9.656042 -14.776016 -15.081772 -0.18856746 0.9617829 -9.063804 2.235917 8.748844 4.6916122 -2.959773 -1.7457563 7.3320217 10.626749 6.4033556 15.802626 -2.6426563 -0.8478973 -0.4128119 3.9420197 1.7614608 7.737349 7.0165095 2.7237968 -7.058848 0.27004024 5.930371 8.417169 4.334705 -8.566349 0.59392977 -0.70327085 0.63036853 3.0081575 -1.2474505 -2.1659946 0.6834793 -10.389348 -1.7831278 1.4164083 -7.4442835 -2.0887723 9.266111 -6.0290117 -4.385465 5.316364 -4.9993753 7.8170605 -20.786366 -0.66533154 -9.389322 2.9166193 -6.338502 9.84984 1.1483262 3.0495396 -5.447204 -3.980819 0.7479573 0.09819076 15.451161 1.07948 -8.316874 -1.7304718 -3.1715233 -3.3167253 2.4793756 -2.2807827 7.7503424 4.4551105 1.592281 -4.433967 -6.250747 3.9059904 9.071495 0.2992128 -3.6665378 5.0920177 2.0649567 -0.48851046 7.920985 -12.030094 -8.0089655 -0.8115084 -1.9978869 -7.174666 0.017267289 -3.8595994 6.117091 -0.087276846 3.6663947 -7.3366237 10.612112 -3.6486356 -5.2633653 -4.4294553 1.0408139 1.7027904 7.149718 14.119992 -4.667542 -7.5981 6.833813 -3.9568725 -6.775541 -2.9256878 -0.7354015 -1.5551656 10.369158 -0.28570586 -2.0692992 -1.7992052 10.400813 5.2020082 8.5651245 -1.0687758 12.666635 -3.4920993 1.7771618 -16.054962 4.6842813 -1.9590634 6.4388614 7.549953	Bhas#42 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the (omega-1)-hydroxy group of (3R,22R)-3,22-dihydroxytricosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R,22R)-3,22-dihydroxytricosanoic acid.
70697824	-2.0001452 12.611522 -2.1102045 -5.4920897 -0.21697758 -16.259993 -13.643155 4.015838 -6.318356 6.6148777 15.368631 -11.166198 3.4681332 14.461667 10.165535 -2.0672483 7.8405643 3.576723 -19.002596 9.786932 -5.14141 -3.3920693 1.4601326 -12.111454 -2.2243583 -1.1361108 -1.348748 17.721817 -3.3887854 -7.6856427 0.92558795 -5.5895233 5.612546 6.090168 2.8663466 6.451874 5.6340456 5.827485 0.6391718 -0.93304986 -5.5142846 7.4095674 0.8865849 -11.481117 0.62080324 -10.13517 11.513666 -7.2560024 -0.44840232 7.2554665 14.308175 -1.9815222 6.4787674 5.9080143 0.46062338 -1.3699813 -9.010389 -7.245067 -7.5160956 -0.16466576 -2.786868 -2.210488 -5.2963495 8.208435 0.24098948 0.101820335 0.9966526 0.32332337 3.054175 2.9869363 1.3304769 3.4076545 -4.971543 4.8595834 -2.9699194 -4.175912 -15.185825 16.667212 11.109764 13.215623 1.9994504 -6.959637 1.5007766 -0.13696891 -1.5915478 -4.521399 -1.7363471 -6.1189637 18.139137 -4.9773884 -2.2372372 -10.1559925 2.4657009 3.1500962 2.2693644 1.0431889 3.6337786 -0.5377855 -7.9131494 -2.3565485 -1.9412771 -9.616496 -10.743492 -5.023698 4.3197656 3.9740336 0.75302213 -14.466095 5.412501 3.320311 -3.3012183 -6.4602847 -10.289506 -4.022852 12.764352 -5.5100985 4.058968 3.050974 2.4377735 8.784635 6.6684294 -2.2232306 -6.348873 -2.9871955 16.320871 -18.29571 11.172416 10.63959 -2.9171476 5.4314904 7.5085535 0.82220256 -15.038361 4.454871 13.997154 9.866624 -4.548068 -7.6137977 3.8292463 13.070007 -5.770271 -0.05783418 -2.4876666 5.271192 18.951036 -16.336601 -2.6842825 3.4993804 -12.08868 5.159899 15.5663805 -7.082504 -23.130453 5.370134 -2.8326082 5.020356 9.1006565 0.83779746 7.007728 -15.311215 -9.562966 -0.31263945 -4.541475 -5.1754527 12.795718 -3.6674426 19.78202 11.358764 -9.801606 -6.299135 1.9043564 2.079889 10.520342 -0.3725198 5.1851716 -5.4743156 9.041228 4.007374 -11.220862 0.5250062 10.801653 -0.68859965 -14.33676 -5.264011 7.2466965 -1.1516837 -12.083561 3.7071512 -2.5690422 1.796216 7.893898 -2.8013718 2.14159 -1.8584024 -8.508587 -1.9734806 10.074608 -1.9796776 0.13151565 0.7903739 1.341135 -14.182503 3.9663596 8.26581 2.7070684 0.065393835 0.48451656 -3.625039 9.943933 6.651165 -3.5966814 10.423128 3.771428 -4.9534326 7.4109726 2.6893826 -3.250038 3.2935174 3.6213386 -5.3429737 7.5695744 -11.324104 -13.2695465 -1.3471385 -13.970572 -0.83803046 8.404854 -1.7465767 1.7031708 -5.3222103 8.848717 17.710993 3.2949162 -5.3662653 -4.824581 1.125831 -2.9107742 0.14904794 -2.5781074 -4.854885 -0.6733563 -7.879862 -5.8215785 0.25942808 -0.71392167 -3.7243876 4.7296405 -0.15741053 -7.1528206 5.1840644 4.178139 13.052105 6.9442377 -2.3671658 -6.306814 -0.21181974 5.8836665 -10.023773 -0.36761394 -9.380382 -3.4502797 -8.124186 -9.856127 2.1317189 -11.268448 -1.8872445 -4.0438776 2.1808276 1.391083 6.832912 2.920849 -6.8975825 4.564034 14.589965 16.393505 -4.053753 5.6023836 8.928763 3.3283825 0.4120229 -17.07413 -11.009899 -11.563314 12.673226 9.489819 -5.4977922 9.411056 -4.2114334 10.310289 0.3380346 2.2834013 3.376916 13.995467 -3.3539786 6.699705 -7.4353614 2.65418 -3.6281905 3.3038445 12.173815	Dehydrodiconiferyl dibenzoate is a lignan that is 2,3-dihydro-1-benzofuran substituted by a (benzoyloxy)methyl group at position 3, a 4-hydroxy-3-methoxyphenyl group at position 2, a methoxy group at position 7 and a 3-(benzoyloxy)prop-1-en-1-yl group at position 5. It is isolated as a racemate from Euterpe precatoria and exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a lignan, a benzoate ester, a member of phenols, an aromatic ether and a member of 1-benzofurans.
132282522	4.4737024 9.573918 0.28646678 -4.193323 -3.068363 -5.6601696 -6.924951 1.0609219 -10.908249 9.432011 14.129114 -6.8578115 5.3175845 4.8102555 3.1158533 -4.9599857 7.480289 6.345185 -12.603267 3.8626416 -0.2271938 -1.7588044 -0.5882467 -7.774328 -6.365028 5.0940704 3.2962885 12.491179 -4.086561 -6.7428913 0.03734082 -5.8405304 -3.9090028 4.8220034 15.761461 7.1929555 1.1343158 7.4851017 0.2896203 4.3565674 2.5317419 -7.75136 -1.300379 -1.4990711 -8.1119175 2.6397388 0.20662333 1.0885034 -3.0592322 3.32278 9.032817 5.823249 7.7429266 6.552884 1.5934457 -4.6413784 -3.6316404 0.7659575 1.3312798 -4.30528 1.7674551 -8.735795 -2.567199 11.882056 1.8686839 1.1249716 3.5972302 1.0551604 5.426077 -12.00913 6.0115514 -3.1142378 -4.3100514 0.1880252 0.52790433 2.5233479 -4.5328984 10.967395 5.0462465 3.2037506 -2.427663 1.0610905 3.6725364 11.985366 2.677108 -0.7814918 -3.465804 -2.0000331 10.458671 -9.982895 3.1499434 3.5140665 8.886955 -3.0280957 -3.949452 -0.7909695 -1.1380796 1.0742129 0.8851726 2.5816312 3.4871495 -0.7969459 -6.7148733 -0.08526517 -6.517149 7.3090057 -0.9110152 0.82002085 4.5340114 6.392918 -4.9687147 1.1710243 -12.1723 -7.267413 -1.4860848 2.6094604 -9.205879 7.707395 7.1343203 10.111534 13.996059 -0.4981807 5.1043825 0.67337465 10.934894 -20.33115 11.225885 13.023367 -6.5213685 12.478486 9.794706 -7.8060546 -5.3032923 2.437794 10.293895 -4.5843587 4.626753 0.517226 11.560606 6.8870525 -1.9978926 -0.102717586 4.845312 5.4998374 9.475767 -14.324403 -4.5179787 10.23162 -8.051119 -2.6219854 -1.3197317 -3.7103035 -12.793488 2.7405114 -1.307898 -0.49094164 -0.09746842 8.299654 14.520552 -4.8361745 -11.715936 7.1949763 -0.89569134 -4.6178455 10.181477 1.3949986 4.0082846 11.558881 -3.7989302 4.2406807 -0.33820617 7.6879406 0.5248413 4.5473576 -0.5468122 3.4868586 11.193529 2.812304 -4.6252456 -0.73492557 0.38137397 3.1868367 -6.2801175 -1.7563245 7.3182974 1.4111046 -4.829265 -2.2786531 4.20537 5.521612 2.1559997 10.4067135 2.4832273 -1.2959133 3.4973958 7.4001 8.474624 3.0037794 6.938588 4.191101 1.4067111 1.429048 1.7549016 1.109376 3.8472133 -4.6594825 1.1741444 -8.64031 3.6246085 -3.9135964 -2.8138626 4.009261 8.722795 -10.458432 5.5904818 -4.192406 3.4294453 -9.259636 5.124216 -4.742989 -3.6257265 9.083511 -7.192191 4.220168 -15.606698 4.410566 -9.463865 -2.5165582 -4.198506 4.832972 7.1612325 1.4780325 1.6100743 -5.313908 2.9693847 -0.63000643 9.894098 -4.0281487 -9.13185 -9.49883 -4.2718387 -3.6580598 -0.7353609 -2.4865787 -0.9577731 4.999797 -2.429967 0.6334119 -5.0592813 11.246122 11.00694 3.8350616 -2.0757103 2.754656 5.7422266 -5.2910414 11.621149 -2.4236329 -11.274607 -6.9833646 4.7298193 -5.7966723 -5.5789065 -4.079757 -0.25128362 2.7368731 9.406413 -3.889408 9.048061 -1.3661447 -6.0257545 -2.141729 0.53392416 2.6305146 -2.9631467 13.526408 -0.08402492 3.9640038 7.5845175 -5.461835 -9.663759 8.660277 -3.2854767 3.6087372 7.4548383 7.6715193 -0.44963008 -5.1689568 8.93287 8.661143 3.4600832 0.6387683 6.0328426 -0.75022364 4.622146 -1.3386687 2.761693 0.59200263 0.76333857 2.394576	17S,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoic acid is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 16 and 17. It is an epoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid.
57339221	0.39720768 1.9800317 3.7097056 -7.3100333 -0.2448353 -7.165818 -1.3388344 3.595931 -4.042714 3.4695501 7.145898 -7.3653193 0.39024806 -4.1201735 -2.6836102 -4.092297 -5.9490385 0.88440704 -4.108039 0.947019 -9.797511 -5.332276 -5.818643 -8.339759 -1.7256912 6.2595997 3.6525078 3.5157325 -2.4124997 -4.4199395 -0.24415632 -7.675834 -1.9700941 4.958084 4.7683425 3.320237 -1.6289062 5.5936446 0.37487644 7.3785577 -3.1376514 -8.69772 -2.5101018 -1.0669625 -6.214226 1.4397191 0.8268138 2.2939851 -3.6290286 6.290856 8.191867 0.68928117 3.6519995 3.5364141 4.1755333 -3.2396765 4.730612 -0.12631659 -1.7256864 -0.7933114 -0.23214507 -4.0354505 3.6349638 4.738676 -1.1652032 2.1274693 2.754618 -0.51250255 1.6208043 -0.829358 -0.2618327 3.5575175 -4.40255 -0.33321267 -3.6572454 0.46695432 -3.8697524 0.36181024 -0.13694037 5.7917047 -5.639231 -3.6539476 -1.0348827 4.611862 3.0735352 -4.1861124 3.6067283 5.1330853 3.9032235 2.8530214 -0.10548478 2.6073153 -0.3789166 0.6244849 -4.009383 2.2071784 -0.19101761 0.71625006 -1.87555 1.1968601 2.710652 3.241091 -3.299521 -2.9153202 -2.0184093 -1.3429848 -0.39922184 -1.0539317 0.23738368 4.8800573 -4.2984166 -4.01154 -5.1944203 2.3076897 5.022617 -1.1140894 1.1872293 1.2555662 4.4049764 3.8768997 7.061417 0.14649355 -6.0903788 -1.1252471 0.8552965 -7.5093527 7.1285186 8.144627 0.09429451 0.8373853 8.500095 -1.1537993 -3.945388 2.668601 2.4738672 -0.9132623 1.0373856 -0.49994218 10.654549 -2.4744263 -2.4217625 -1.7646226 3.5449748 7.485097 6.525637 -7.3650856 1.5166297 5.3037977 -3.6747897 1.236414 0.369741 2.4985182 -6.332746 0.0041054785 1.1363218 0.093436114 6.3354745 4.360058 5.3852353 -0.008171186 -6.211949 2.139418 -1.712668 -6.6607575 3.7032762 -5.7142887 4.7989726 3.0893688 -6.441219 4.781009 -0.6237948 6.321263 -0.78390634 -1.3979102 0.47994882 -3.3457217 8.841553 5.2117214 -6.679311 -12.621483 6.148507 1.4283062 -2.8460374 1.7897459 3.7990017 0.45680377 -2.8080158 1.4548833 4.8110933 6.784723 5.0147862 10.454533 -2.2257352 -2.3955953 -5.8221583 1.7049536 0.10303025 3.5560665 3.2527668 0.5257367 -5.9223356 0.053708352 2.6740358 4.200498 -0.81676054 -3.0932558 3.0231323 1.8101212 2.6684275 3.743702 -0.97320527 -1.0074425 0.34675005 -2.457332 0.17258374 1.0834483 -5.8531933 -0.18626906 4.181 -0.430803 0.8431599 4.567929 -2.3675566 2.1353073 -9.490652 -0.41178212 -2.8579905 0.4775591 -6.0286093 6.2701097 -1.8849596 4.0284348 -5.5660343 -3.2045279 5.7892427 -1.1964376 5.8390164 -0.7592895 0.68884623 3.0643725 3.45553 1.8566811 0.3829102 -2.5330865 2.6370556 -2.7707703 -3.1528308 0.76972216 -6.2536116 4.2980847 6.107035 1.9266886 0.65915394 4.491647 -1.4270519 -0.77219087 4.1348643 -7.372399 2.655411 -0.11045164 2.4191782 -3.027742 0.7536943 -1.7061614 3.170796 2.6846535 3.783363 1.2688878 8.75802 -1.696422 -2.890917 0.054482937 2.066161 2.623939 7.2489696 -1.3862257 1.3143387 -0.52060115 -2.1589336 -3.0489264 -2.689319 -0.53957856 -5.139364 -0.09586152 8.305822 0.8605514 -1.7737534 1.9169726 4.1706777 0.03784486 9.545861 1.8141346 3.2976685 -4.6434155 -1.0829937 -7.3842826 -0.28515428 -0.02852568 5.227444 2.4466462	N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine(2+) is a peptide cation obtained by deprotonation of the carboxy group and protonation of the three amino groups of N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine; major species at pH 7.3. It is a conjugate acid of a N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine.
40561613	-0.1625112 1.7633123 1.0626748 -2.9660947 -3.5827656 -4.9543056 -0.61622304 -0.022487814 -1.6492387 0.39316842 3.5954826 -4.127487 -0.049864523 -0.10033279 -1.4553585 -1.3113005 -3.3106942 -0.85648775 -3.6072083 1.1839117 -5.334329 -3.4218216 -2.5982535 -2.7626371 -2.285036 1.4772005 1.1341741 2.2747061 -0.30660182 -2.4091992 0.74210984 -4.192387 -1.3985552 2.6415236 3.7889292 1.9612026 -0.8147375 0.87197 -0.5331112 3.8422968 -1.3459519 -2.3756351 -1.6332353 -1.0587187 -2.0553505 0.6433004 1.1640573 0.76620656 -1.3244158 2.6565034 5.0972924 0.21311848 0.8753873 1.8869518 1.6955037 0.13292108 3.025863 0.5315652 -1.3809398 -1.159662 -0.34944367 -2.7959137 1.8345398 3.1346002 -1.8229407 1.1122605 3.1716533 1.1376773 0.017948613 -0.6090472 0.2632282 3.6192827 -3.0801537 -2.248034 -2.2478817 -0.33687446 -2.8752346 0.35721812 -0.16889238 3.6997058 -2.1303258 -1.0787044 -0.6670795 2.5076094 1.4902631 -3.3311627 0.9297653 1.8474069 2.1540031 1.3331492 -1.3437804 -1.2741382 -1.1220067 0.43330896 -2.099945 3.5246813 -0.00017036498 1.3296813 -2.2874575 -0.13301092 1.9732709 -0.74954283 -1.6131672 -1.623163 -0.04942377 -1.9719654 -1.976052 0.46820956 -1.0780314 0.6783708 -0.7583033 -4.0161343 -2.4981384 0.5373035 2.5207853 -0.31867635 0.29579365 1.2464031 2.325815 1.4484247 1.8000422 0.23399276 -2.3153608 0.29056892 0.11832328 -2.795454 4.185461 4.60298 -0.847284 -1.1897174 3.4702182 0.20272562 -3.3078682 0.5387109 1.8376262 -0.40984496 -0.052436844 -0.039361916 5.0735483 -1.0660915 -0.9586637 -1.0256937 -0.121457875 3.2084885 3.154144 -3.9189448 0.75893307 1.4477458 -0.0027344301 -0.25616884 -1.1798195 0.4639132 -5.261017 0.8513733 2.1549802 -0.76105255 2.1633692 1.5401732 1.1326189 -1.0082995 -1.9841459 1.426091 0.27364147 -3.362536 0.43197608 -2.6924884 3.1261508 1.2030772 -1.7748207 1.0976061 -1.4268909 3.9414504 0.008028954 -0.24298961 -1.0547076 -1.4190418 3.3516443 3.3677192 -1.7976531 -5.6005316 1.850394 0.39806148 -2.1886814 1.2884897 1.2985215 -0.6352836 -1.693646 1.494355 2.172171 3.2285814 2.2266202 4.428714 0.20345682 -2.117087 -1.1522284 0.06816663 1.4341352 1.2034706 0.8337914 -0.14780846 -1.0612386 1.8654578 1.1779859 2.3148682 0.031785704 -0.38563994 2.004595 -0.033105124 1.90394 0.95528835 1.4264213 -1.7640615 -1.1234001 1.0971123 0.21107198 1.7886925 -1.8533268 0.32121018 1.2773236 0.40842474 0.07056112 0.09236089 -0.5615723 0.76089317 -4.075337 -0.5902294 -1.1648104 0.51841193 -3.1998258 3.2535403 0.10097125 3.1494365 -2.0407724 -0.7154784 4.148683 -1.9130645 1.2547143 -0.84776855 -0.4747775 -0.10674246 0.19794616 1.3157507 0.22165094 -1.0500748 2.1607237 -1.2232912 -2.3478377 0.5815893 -3.0917788 0.29929227 2.9355376 1.318017 0.050417382 3.0385792 -0.26151693 -0.2274595 1.4742291 -1.9403547 1.4608368 1.2673922 1.0665736 -0.863694 -0.08576688 0.20668909 0.416366 2.2880456 2.3085768 0.5763418 3.8573163 -1.3038782 0.18745732 -0.87236893 -0.3115403 1.3125911 4.287173 -0.08802796 2.4244702 0.2180895 -1.8932728 -1.542333 -1.4179474 0.5637245 -2.002544 1.647877 3.9745083 -0.008104578 -2.1688492 1.3438056 1.9882201 0.15903673 5.1758204 0.80695224 2.6173744 -5.059292 -2.1457913 -4.25741 -2.967982 -0.22767124 2.440527 0.57743084	(4S)-4-hydroxy-L-isoleucine zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of (4S)-4-hydroxy-L-isoleucine; major species at pH 7.3. It has a role as a plant metabolite. It is a tautomer of a (4S)-4-hydroxy-L-isoleucine.
70680340	7.269111 4.492745 -1.6267372 -3.4242935 -7.415332 -3.2521203 -6.4605503 -1.6816354 4.638342 10.87902 11.310444 -10.218032 -3.1359715 16.830378 6.718637 0.21834849 18.240425 -3.869578 -10.059889 5.986662 -3.7600298 -17.091892 -10.215758 1.92843 -10.104582 4.3182607 -1.2737134 18.053242 -1.2276671 -11.263475 2.47341 2.3715096 -2.5819402 8.179721 12.72253 0.5667945 -1.541097 6.7741117 -7.525842 0.8725824 -8.551552 7.247308 22.500473 -5.7869205 -3.1404047 -1.7510982 1.2622747 -1.6774892 -4.244123 4.7797365 8.438295 -9.190885 5.7675385 0.672165 2.0730312 14.152644 -0.6290182 11.353906 -1.1318283 -0.7319948 11.896412 -10.566749 -5.329468 18.170427 -7.000427 -6.191365 3.1391637 5.4385433 0.87427497 -3.8699625 -7.1601973 0.4019734 -11.062365 -3.1114001 6.598415 -5.630392 2.4539561 12.987597 5.4489946 7.3902736 -3.3961198 -2.929376 -0.6325155 10.983216 3.8284512 -6.887674 2.8656158 -7.2567754 13.621838 -3.252389 5.816221 -2.4007316 -5.5570993 3.6497862 0.6730205 8.5939865 -0.30950475 5.090036 -11.038989 -4.714784 0.92940676 -15.295731 -7.1994824 2.1079795 6.262076 7.9641285 -9.274645 -13.327384 -4.3446145 11.07107 -10.930693 8.078103 3.0334742 -2.1562302 9.5785675 -6.4948645 1.4259084 -3.9508967 6.759429 12.201334 4.039993 5.831555 -4.14128 -2.852596 13.151694 -14.024231 10.906738 3.4123816 -4.424301 10.816897 0.8402326 2.6502156 -13.468848 1.9009017 12.217029 7.2292542 2.8087175 3.549869 14.479521 9.974322 -8.865767 0.36167493 1.6686285 5.72384 2.2681355 -12.165139 -10.547243 4.8351126 -4.5609746 -0.3318535 -7.9713106 -4.603623 -9.444403 3.9070044 7.93014 -1.347088 5.691684 7.218923 9.635705 -5.4422555 -4.2095504 2.6012752 -6.8115425 -3.6948593 -16.24066 2.0529652 11.728103 2.8246274 -9.139252 -6.5185823 4.0527215 7.825029 0.23489754 1.7026204 -3.2191176 -3.738057 -2.13372 9.150922 -2.9766896 2.927699 -6.0645037 5.2047024 -10.786658 -0.90603554 7.767004 0.87053555 -11.081287 4.514735 2.2355943 1.6746023 10.933856 6.0344033 5.5745726 -9.500129 6.5786047 0.10277745 10.524728 -3.3008223 2.7333088 2.8856068 2.9022653 3.1526666 6.9037375 12.164756 3.433132 5.377175 9.702217 -2.0582788 5.676578 7.919631 1.2031943 0.24042872 -10.021346 -9.295281 5.4400196 0.9210199 -0.1875117 -2.7276201 2.5991042 4.004394 7.864751 -7.034832 -8.008085 -1.3517623 -0.24251907 -12.864091 -2.0675244 4.686265 3.4042604 9.26173 -1.0142274 3.4656072 5.189381 -8.386495 3.5249577 5.0188847 4.6639276 -0.7981561 -3.6245975 -16.016108 -6.5951486 2.0627255 -8.017741 3.9254618 -9.641398 -4.370426 -1.0613122 9.104551 -5.5326552 -8.232409 1.490642 3.2785177 -3.8531377 0.47187227 0.41894853 11.505897 7.155243 -4.3293996 4.776822 -1.7621709 -11.874308 1.9577925 -8.927284 0.74625736 -5.968766 -7.772292 4.533007 -0.8998896 5.8239822 -5.510238 1.9000986 -0.27767882 -5.2917967 16.786983 8.202846 -2.6868198 -3.1743524 4.942946 -3.7109497 -7.779061 -15.1776 -3.4970198 0.111493416 1.3531315 -0.43888888 -7.413683 -14.826072 1.9660612 12.169996 5.4171357 8.751812 -2.3731322 17.822868 6.3482056 -7.970112 -17.044373 2.3900378 -4.2911777 3.8740752 8.916025	D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid is a pentacyclic triterpenoid that belongs to the group of D:C-friedooleanane type triterpenoids. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid.
27284	0.0545814 -0.11790348 -0.014798161 -0.04733676 -0.2280145 0.030684102 0.19704819 0.18376878 0.12497691 0.23388712 0.19719537 -0.18380366 0.113447726 0.068464406 0.22616659 -0.30610624 0.09098932 -0.08928005 -0.0429196 -0.1353766 -0.13197991 -0.10759196 -0.096291885 0.02649023 -0.042222843 0.012935883 0.07311292 0.28582254 -0.25659278 -0.01628193 -0.19078429 -0.005343826 0.035984814 -0.019791784 0.085984595 0.044150997 -0.07911589 0.00475104 -0.0794686 0.08877123 0.13665932 -0.13178633 -0.008182753 -0.06712167 -0.007715292 0.20058773 0.22102562 -0.13149133 -0.20454101 -0.017557979 0.16640921 -0.07294747 0.29260942 0.2798213 0.15580617 0.08888774 -0.16235536 0.03333553 -0.06673138 -0.032435723 0.32431564 -0.14831278 -0.12607636 -0.06475773 -0.1551152 0.052733477 0.10673472 0.098837845 0.112071864 -0.029472131 0.20049986 -0.09838146 -0.3412583 -0.08840451 -0.11319905 -0.08784398 -0.1451295 -0.036188282 0.23984353 0.11702799 0.05401205 -0.00696884 -0.15452334 0.020499475 -0.08623467 0.022037094 -0.086401485 0.06759567 0.07942355 0.13454893 -0.0035203504 0.02881969 0.04773948 0.03751704 -0.09910549 0.08801452 0.34155354 -0.065917045 -0.08846503 0.04880977 -0.009110325 -0.06562976 -0.32123658 -0.030583339 -0.0740552 -0.05382905 -0.049364693 -0.01946387 0.21767281 -0.042279568 -0.27967328 0.18787947 0.0071844007 0.10158482 -0.099942915 0.1217474 -0.09488008 -0.24316964 0.05459877 0.372223 0.27576077 -0.0573003 0.045910858 -0.06614139 0.0978637 -0.12917863 0.156302 -0.053179756 -0.03728298 0.19147894 0.11246618 -0.113482185 -0.017171852 -0.04398849 0.05476794 -0.098449804 0.1757743 -0.052456688 0.20912172 0.15587378 -0.2620949 -0.04139866 -0.12734911 0.12404385 0.04424245 -0.21043468 -0.016293239 -0.036057387 -0.0516314 -0.06392991 -0.11783816 -0.10806722 -0.32297665 -0.040554307 0.22591488 -0.033484288 0.025459934 0.10665619 0.06593044 0.07438778 -0.061124485 0.11247839 -0.10395329 0.003335104 0.08279371 -0.038634706 -0.11586346 0.09585258 -0.0873101 -0.117048584 0.08892853 0.10367487 -0.085776076 0.029382989 -0.124633424 0.011611702 0.10507368 0.21371791 0.16860004 -0.06003546 -0.029907728 0.1409881 0.028719693 -0.13833107 -0.078511685 0.058737237 -0.11641712 0.19004697 0.13447353 0.035357416 -0.023705877 0.32818955 0.11388874 0.06341347 -0.10274301 0.046734344 0.19422092 -0.06193552 0.021223662 0.036745634 -0.20844096 -0.17434861 0.26898634 0.27637398 -0.13133292 -0.010055321 0.054121185 -0.012339337 0.16465716 0.12913801 -0.15925777 0.09850054 -0.11252826 -0.06749466 0.05914592 -0.16666898 0.009910637 0.030084541 0.15822959 0.035133332 -0.05470951 0.07841041 -0.22316709 0.06905294 -0.04046781 -0.02463847 0.14287855 -0.024614822 0.17723818 0.102857865 0.015417798 0.14831907 0.06779192 -0.010783308 0.0630774 -0.0706831 0.101974286 -0.14413117 0.0975142 -0.14017783 0.054889485 -0.018168729 -0.0594071 -0.15312941 -0.096537106 0.1148856 0.13216564 0.05154182 -0.06687806 0.03782272 -0.07432235 0.03379517 0.120382555 0.11734463 -0.07323403 -0.008829905 0.093942404 -0.042959858 0.08183039 -0.038306113 0.106944636 -0.14603353 0.03962904 0.103122495 -0.021061512 0.07492555 0.1176869 0.114021905 0.08700363 0.00920892 0.04858741 -0.0033820346 0.13781923 0.25693086 0.10404757 0.0070901364 0.14713211 0.062258236 0.11763661 -0.059856653 -0.13759616 0.09464592 -0.27966055 -0.06027799 0.25889805 -0.24153422 -0.12088832 0.05765818 0.2222143 0.16090962 0.31418043 0.015594083 0.010434065 -0.09490326 -0.03111814 0.016801978 -0.085653946 0.11339677 0.33641046 -0.11713301	Iron(2+) is a divalent metal cation, an iron cation and a monoatomic dication. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and a cofactor.
16755635	-0.22048876 3.6957781 -1.4451913 -2.5599587 -1.5011735 -4.1386585 -2.5839112 2.4815605 -1.0984702 1.9994085 1.6333593 -2.4560945 0.3647738 1.36146 0.74073124 -2.5512028 0.55192655 0.07060413 -3.8561049 2.803317 -2.3933275 -2.9607327 -1.308524 -4.537407 -0.582163 -0.95267123 0.07778344 2.0737154 -1.5635377 -3.2676334 -1.1228068 -0.9694639 1.3545638 3.0391445 1.1806173 3.265569 1.0047106 1.5605 1.084639 2.4064574 -2.2247038 2.8946023 0.8756639 -1.139464 -1.8835305 -0.2878694 3.207055 -1.5992097 -2.3649728 1.12737 5.2967806 0.30939093 1.5768379 3.6528382 0.9831436 -0.033370085 -1.0058162 -2.9328463 -1.9431206 0.06744462 0.5199535 -1.4516147 -0.41519326 1.1405413 -2.9160926 2.2486343 0.500562 0.55908525 -0.7744925 1.962044 1.6193367 2.3768768 -3.4929729 -1.7317222 -2.8635836 -1.0684094 -3.6034114 1.1220202 1.9685977 2.882495 -0.21838747 -3.924172 0.5659951 0.12861308 -0.010461997 -0.81732297 -1.4079566 1.5183319 1.6324086 -0.48951212 -2.1452165 -2.5605962 -0.7564339 2.4719949 -0.61739236 0.6310147 1.1296278 -1.3773425 -3.4544759 -0.32153773 0.06715658 -3.388631 -3.0927 -2.2299001 0.91035867 -0.9939675 -1.0160493 -2.148768 0.05275233 1.275972 -0.53718513 -1.5354285 -3.452618 -1.8538716 3.3340588 -1.5265931 3.2674246 1.1837144 0.93056095 2.910328 1.8792572 -2.4341946 -2.597186 -1.3980457 3.3284023 -1.9200847 4.9359956 3.0125086 0.23187698 0.8089485 3.040938 1.5629628 -5.1975613 1.9500837 4.128569 1.775383 -0.41349196 -2.0663793 4.051592 2.5472064 -1.0971764 -1.147925 -1.7510742 2.5579767 4.909016 -3.9288971 -1.255292 1.940847 -2.5812304 1.2103329 2.9926383 -2.12378 -5.032105 -0.25428763 0.32956195 -0.3868092 3.393744 0.034597367 1.0694323 -3.5343802 -2.228919 -0.8661921 -2.0251627 -0.99832 1.9619783 -4.11545 6.1835923 1.6098279 -2.105198 -0.4098694 0.41632956 -1.7915082 4.080671 -0.058488056 1.259172 -1.100804 2.7929604 1.9307528 -0.56643325 -0.79300827 4.081045 -1.0603607 -2.695177 0.15295996 1.1576884 -0.835593 -3.6922436 1.4447778 -0.5874492 -0.0800726 5.4229712 -0.29925236 0.5538399 -0.47467932 -3.5636585 -1.4166145 1.9854348 -0.19613376 -0.58195096 -1.8777251 -1.8252344 -3.6084948 0.57181674 4.0424695 -0.78621423 0.51854855 2.4529786 -0.7533265 4.587909 3.1457875 -0.2739082 2.7850912 1.4188263 2.05981 4.7091703 1.2878371 -2.814295 -0.04959968 1.045561 -0.8463958 1.0394913 -3.1621542 -4.502175 0.02946227 -4.8473215 0.021038279 3.0796287 -0.049929626 -0.5136462 -1.7132437 0.25478 4.5400343 -1.1685106 -2.0380502 -0.30028623 0.2820268 -0.2060601 -1.0472022 0.8008303 -0.10651365 1.5445989 -2.4634392 -2.1997778 0.05982557 -0.23769598 -3.1010504 2.3933587 1.3492401 -1.9231651 0.39206865 3.02361 2.3797987 0.8760803 -0.29399437 -2.1267142 1.110046 2.751585 -2.677269 1.6451012 -3.6243064 -1.2689569 -2.5140982 -2.6831875 1.4081932 -3.3853498 -0.19256622 -1.2679573 1.6025895 0.77457666 0.819331 0.21984231 1.6127048 3.4111748 5.502866 4.2563143 -2.3999448 2.1931486 0.6794657 -1.9152172 -0.20146237 -2.646744 -1.7784792 -0.23504725 1.463654 1.1752698 -1.9345084 2.6750634 -0.5855021 0.8624542 -1.5002981 3.5519676 -0.6699903 2.7621305 -1.4193119 0.044453505 -3.6037803 0.56352574 0.3872951 1.6539787 2.7354026	Dipicolinate(1-) is a carboxypyridinecarboxylate that is the conjugate base of dipicolinic acid. It is a conjugate base of a dipicolinic acid. It is a conjugate acid of a dipicolinate(2-).
9848818	5.960402 5.998187 -1.1748706 -4.4591045 -2.0250497 -10.374557 -4.4907455 3.107047 1.271129 11.281505 8.41115 -9.435266 -2.7889347 7.9632783 2.9197924 -1.5766542 8.8954315 -4.042413 -13.553706 8.398129 -12.156365 -11.488053 -10.298753 -5.789748 -9.941325 5.485511 5.058017 16.928738 -4.4699707 -8.794265 -0.53974426 1.455281 -2.6119545 11.037171 12.756566 1.882798 -3.1521294 9.175862 -6.9476023 2.3872674 -8.545409 -0.7469673 11.742716 1.7354393 -6.887444 -1.43949 4.4037924 -0.52483904 -3.620017 10.087531 5.8449078 -2.2240021 8.640195 -0.3115718 3.8840582 5.9694853 -0.05089327 8.639912 -1.7803112 -2.914472 7.8559103 -7.90843 -0.4807209 11.587681 -6.2558312 -3.000968 3.7096848 4.913493 3.3099322 -5.0989265 -4.186898 3.443409 -7.837288 1.3852719 3.128444 -8.067031 -5.888343 10.871056 5.55063 6.3099656 -4.453518 -4.668473 -3.3835828 10.141736 3.5433667 -8.653888 4.086053 -2.4066298 15.285189 -4.9592543 5.043957 -0.78092265 -4.240868 4.709557 -2.7276254 5.2068596 2.0949748 -0.7762835 -4.608133 -0.6761011 0.083524555 -5.3339186 -11.776355 1.9130083 6.40318 5.151373 -10.620534 -7.3757124 -5.2590833 11.294388 -15.153033 2.8747845 5.571429 -1.2666405 8.429784 -7.386989 -0.66103625 2.303246 4.6471176 13.107705 7.233896 3.501381 -7.9647593 -4.4581556 8.22056 -13.360765 13.7706785 4.986525 -6.2906985 10.213671 7.401092 0.75209355 -10.569109 5.619615 9.476136 -0.18751068 8.108534 2.5297525 12.623984 8.467227 -8.849933 1.4280931 3.1439977 6.2892 5.9927506 -6.2436504 -9.656391 9.975751 -7.2219405 0.9896938 0.061613515 -3.3299842 -5.019463 1.6862557 3.622147 -2.4170625 10.526529 6.164588 11.19423 -4.036975 -11.49772 0.85745275 -10.648716 -4.142408 -10.016454 -4.3173842 12.362157 4.0030093 -9.560254 -3.1672266 0.011344597 5.8529024 2.5523844 2.2414222 -3.6439788 -2.7011952 6.080191 14.272537 -6.3214326 -1.6241581 -2.0982137 8.483343 -8.653355 2.5542502 7.1367173 3.2825935 0.7196671 -2.611516 4.142417 5.26841 10.390342 11.599891 5.9004855 -5.994734 1.443002 3.6455684 8.602216 3.2967384 3.0617487 3.6777167 2.197082 -1.3072546 9.909442 10.503626 5.114943 5.161478 2.979174 0.8022484 2.7524574 9.044763 0.00091034174 -1.9678279 -7.1283817 -6.4886074 2.469855 4.0881686 -0.19738609 -5.5858064 -1.6065071 -1.4616363 2.9923613 -4.3239 -6.5518584 3.0074313 -1.9042296 -9.652567 -6.9055915 4.5492496 -0.59922576 8.16306 -0.44463605 0.14454636 1.5385392 0.380782 2.3926435 4.191704 8.191881 1.1334007 -2.583553 -8.885731 -5.690139 -1.4005696 -3.9137623 2.2702587 -4.35937 0.5938444 0.97062147 2.3579733 -4.633441 -5.0648184 6.890737 2.5561817 -1.7639549 4.0017757 -1.9706504 7.192849 7.557466 -6.9628687 -1.4266367 2.023011 -4.774419 -1.3783885 -3.7124612 1.2865765 -3.0045056 -4.8195024 4.109126 -1.1027153 8.724833 -0.8005218 -3.0169237 -2.6733997 -2.1646926 7.3070793 13.099176 0.6429579 -2.0812807 -5.265401 0.05596315 -7.9762006 -9.574149 -3.9218907 1.4772474 0.95991635 6.4591665 -10.872878 -10.397603 -2.3137276 14.453466 4.298983 7.4215803 -4.7448034 15.9900255 -0.29951325 -4.545488 -15.220134 1.6847546 -1.7303278 6.2384725 6.4445324	Tauroursodeoxycholic acid is a bile acid taurine conjugate derived from ursoodeoxycholic acid. It has a role as a human metabolite, an anti-inflammatory agent, a neuroprotective agent, an apoptosis inhibitor, a cardioprotective agent and a bone density conservation agent. It derives from an ursodeoxycholic acid. It is a conjugate acid of a tauroursodeoxycholate.
46833962	-2.4274065 2.0832036 -2.5421286 -2.3509002 -0.70048076 -5.1587987 -5.772249 2.2080793 1.7860703 -1.0696933 7.8173537 -8.322355 -0.43910903 13.8475685 6.6559515 -0.8715956 7.546131 -0.6012068 -13.222547 4.839652 -3.8697777 -5.625075 1.6467518 -4.718577 1.5989681 -0.8190099 -1.5409019 8.578785 -2.5474138 -2.39567 -0.67480516 -1.6259034 6.4242764 5.5427504 1.6353997 5.1710653 -0.017299816 2.2277637 2.206027 -2.396069 -0.75675523 0.11589591 -1.8519263 -9.265376 3.164417 -1.9468358 8.320336 -5.0358458 3.3403082 6.6555495 5.33936 -1.7246861 3.8575752 5.6936965 -0.6946712 3.0442784 -6.4919505 -5.0155745 -4.0310903 -1.9010049 -2.0169692 -1.5251682 -2.346261 2.340985 -1.5698383 -1.5482295 1.5117657 4.8345037 -1.0009117 4.2453146 3.6296895 -0.97450054 -1.1986887 -0.6773076 -2.9680603 -4.6110773 -5.626461 10.4110775 9.318473 8.788906 0.9020038 -4.757556 -0.0147218555 0.5942335 0.8350109 -1.0065058 -1.9248165 -2.3455296 9.591254 -3.8427517 -1.885083 -4.9050436 0.3650279 0.21803787 1.5831071 2.3494608 1.2458006 2.3489838 -4.08721 0.98582923 0.13016915 -8.001465 -7.719421 -1.1640861 3.8849657 1.8188233 0.8423252 -5.072244 2.6269488 -1.9273225 -4.665125 -1.1041284 -2.5764554 -1.2195575 6.612721 -4.033886 0.9959321 -1.462374 2.7639694 6.6502934 4.958268 -0.6807014 -5.126668 -2.9662783 6.9234977 -6.7869143 5.789838 3.0363321 -5.2940397 2.375985 2.690167 0.9530811 -8.170736 1.3030901 10.891034 5.5955243 -1.7951678 -2.8480256 3.8419898 9.4205675 -3.4110081 -3.4862862 -3.4560666 4.5950274 8.649344 -6.314444 -1.6678569 1.3124657 -5.883517 -1.0636718 7.031106 -2.1341655 -14.201274 2.5665379 -2.8044786 2.2456584 6.5103936 1.056556 -1.3244374 -7.692116 -3.076717 1.0853883 -2.1146457 -4.0850725 9.09647 -4.0644326 9.940028 5.7754517 -3.2219226 -3.8014727 -0.89053035 3.056831 6.2283273 -3.0899813 1.3616518 -1.895666 3.520186 0.28541893 -2.9675486 2.9498634 4.226862 -1.0551056 -7.8953037 -3.8974543 3.1494174 -2.7664175 -6.866631 4.455133 0.38598213 1.6480211 5.6752872 -0.24280736 0.41865858 0.35399267 -6.2457604 -1.6027164 2.3263116 -4.606465 -2.236075 -2.4817724 2.055405 -6.996382 2.1752012 2.7000396 -2.1761835 0.42537192 -1.8598275 -2.5206654 4.7928786 1.351789 -4.1693716 6.557792 0.6346503 -0.019837454 3.7634354 0.3189051 -0.72657174 4.671788 -2.064782 -2.428975 2.0097246 -8.380666 -4.842603 -2.1885943 -4.454073 -2.6628425 8.047154 -5.3707867 2.865812 -6.6424694 5.3197584 9.378986 2.9001858 -2.1663613 -3.184937 -0.4121981 -0.80570865 0.85563457 -0.18351537 -0.98337954 1.0167643 -6.6294894 -4.411051 0.3221267 0.9178168 -1.0403796 4.956782 0.7021977 -3.252397 0.10423048 1.0562208 4.202373 4.609989 -0.9180438 -3.9148543 -1.3965015 3.3156462 -4.735864 2.8039436 -7.324664 0.5072396 -4.962909 -4.7495747 5.6075616 -7.564077 0.8052689 -1.4234059 0.24162677 0.71503365 5.0951996 4.921115 -4.7077403 0.90799266 10.714435 8.871652 -3.1455672 4.728328 6.292656 1.6968255 -2.1462398 -10.20993 -6.6159606 -6.317691 6.165267 5.0536475 -4.2840686 2.8240077 0.4340523 6.6484294 0.44181466 0.49653813 2.0977678 6.502613 -3.2534308 3.0327075 -2.9641185 1.9679565 -0.37779775 1.0312045 3.3495708	Palmariol B is a benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1, chloro group at position 2, hydroxy groups at positions positions 3 and 7, and by a methoxy group at position 9. It has a role as an antifungal agent, a fungal metabolite and an antimicrobial agent. It is a benzochromenone, an aromatic ether, an organic hydroxy compound, a delta-lactone and an organochlorine compound. It derives from a 6H-dibenzo[b,d]pyran-6-one.
5364919	0.6996712 2.388117 0.93702346 -1.5801425 -0.760558 -1.2959387 -2.1394563 -0.6848472 -2.5617795 2.33402 3.650875 -1.8934338 0.8936123 1.5746671 0.89351034 -0.78408337 1.5478212 1.1819296 -3.2035854 1.0665559 -0.08032422 -0.36030918 0.16035146 -1.7611632 -1.6893206 1.0649114 0.41711563 3.0508254 -0.75331795 -1.8029723 0.52481264 -1.713318 -1.2325953 1.2677946 3.901846 1.5249162 -0.3594179 1.8312508 0.18622579 0.67864263 0.13350801 -1.6868551 -0.3235672 -0.63336396 -1.4393181 0.5413721 0.08492166 0.8510447 0.11166975 1.5496339 1.5878055 0.81907415 1.5829045 0.9519394 0.25157565 -0.96349096 -0.8420236 0.5343222 -0.3132066 -1.479887 -0.13404159 -1.88079 -0.25054425 2.8052964 1.1059659 -0.29708165 0.5617466 -0.3048472 0.8525311 -2.1635647 0.72821176 -0.31901768 -0.6124314 -0.11372226 0.21530432 0.2003815 -0.96364415 2.590296 0.76128006 -0.18603902 0.04302278 0.6622577 0.2551447 2.2358766 0.6424022 0.36783466 -0.035364173 -0.8280551 3.1695185 -2.1103544 0.9107986 0.51540345 1.967329 -0.9424008 -0.31879336 0.34307033 -0.34570405 1.3199906 0.31789833 0.65120983 1.1294509 -0.24773462 -1.5056396 0.29980248 -1.5063205 1.6487215 -0.09203724 0.5310915 0.8152744 1.7702872 -1.035594 0.05721385 -2.384893 -2.2813296 0.41262725 0.19284987 -2.090574 1.98124 1.2387106 1.8807075 2.915212 0.11264558 0.6952753 0.63699216 2.4959054 -4.303914 2.5174065 3.1011252 -1.0362985 2.7901478 1.6060311 -1.4768302 -1.7591863 1.0111643 2.2136455 -0.07728475 1.3826873 0.24249534 3.366652 1.5547419 -1.3715714 0.32388481 0.87390745 0.92806834 2.471968 -3.5538473 -1.1842266 2.4500594 -2.2182336 0.10571078 -0.44719297 -0.5637519 -3.308576 0.85972893 -0.33241647 -0.012027465 0.34649035 2.4164286 3.8281443 -1.1062098 -2.501939 1.4099388 -0.75633067 -1.2435851 2.1859748 0.6123162 1.2964888 2.3700259 -1.1508001 1.2460712 0.49942127 2.5834239 0.16555217 0.847666 -0.6403242 0.47693828 2.626428 1.4074869 -1.1198537 -0.5374461 -0.63523173 0.78196186 -1.4165988 -0.16481759 1.4831303 -0.32263842 -0.5293784 -0.14346614 0.48567867 1.1735189 0.24446245 2.4649734 0.26691383 0.02078896 1.0641057 1.5493301 1.7420218 0.18032715 1.3219727 1.212179 1.2194018 0.5319246 0.5763772 0.55369914 0.79739046 -1.1103467 -0.07975527 -1.7818378 0.6118837 -0.39529783 -0.68317944 0.7033249 1.8888615 -2.1268907 0.6895179 -0.4368733 0.5390351 -1.3095434 1.1953884 -0.96643674 -0.3781406 1.6793143 -1.2562586 1.2403847 -3.290164 0.6467151 -1.9013144 -0.30489278 -0.91749763 0.6614542 1.528164 0.13804814 0.38831216 -1.3148563 0.63498074 -0.11665134 1.7538283 -0.7370135 -2.443602 -1.7005019 -1.1468976 -0.7113842 0.5304835 -0.6404537 0.18260612 1.4240727 -0.59282494 0.2562837 -0.8449199 2.6845841 1.9580629 1.0234749 -0.45844835 0.16350639 1.7284344 -1.8221017 2.0095484 -0.42184132 -2.5965974 -1.5904994 0.5691361 -1.274625 -1.6500126 -1.1144933 0.3834625 0.32476526 1.8706248 -0.44195044 2.1730967 -0.5764147 -0.9047817 -0.967857 -0.33690706 0.47186616 -0.032179326 3.1811266 -0.0019120649 0.7155923 1.9975145 -0.9368108 -1.7699012 1.9801134 -0.8311454 0.8513963 1.9481264 1.4958794 0.052638233 -0.9522503 1.99131 2.2364993 0.6593788 0.4604067 1.7712197 -0.5630417 1.1999849 -0.9153476 0.06375196 0.46093556 0.5466501 0.8133277	(Z)-2-penten-1-ol is a 2-penten-1-ol in which the double bond has (Z)-configuration. It is a volatile compound found in green tea, virgin olive oil, and broccoli. It is also used as a fragrance ingredient cosmetics, shampoos and soaps as well as in non-cosmetic products such as household cleaners and detergents. It has a role as a human metabolite, a fragrance, a plant metabolite, an insect attractant, a flavouring agent and a mammalian metabolite. It is a 2-penten-1-ol and a volatile organic compound.
73890923	-3.4848218 7.5398097 -6.8190303 -5.2883086 3.0773652 -9.732311 -8.235836 5.6266794 -7.240149 5.2626176 8.018776 -7.565383 0.8736405 9.936278 7.95131 -6.0192676 2.4128551 -0.98744166 -13.27155 6.6338506 -7.6050673 -4.0967546 -0.22332339 -8.37308 0.99278116 -1.2973567 -0.30255368 7.2763453 -3.2661226 -8.842976 -1.7010986 1.098671 2.1840243 7.7942176 0.5773671 8.316713 1.0369284 5.5552526 1.1745842 -1.068533 -1.9228138 5.1323347 2.14515 -4.121293 -3.5987973 -2.171062 12.5103 -7.763423 -1.4983102 5.609315 8.379807 0.6629803 8.595259 5.601576 -1.2589214 -0.07501105 -3.35179 -4.9657354 -7.707127 -2.5209794 0.8176311 1.0199015 1.230367 3.0481443 -7.8824205 5.721675 -0.07076562 0.75218904 -3.548762 3.259341 1.6655382 3.199575 -7.3452935 0.61583084 -5.643503 -1.570445 -8.860684 7.4589643 11.523407 11.895547 1.7004404 -5.5628257 0.103764966 2.559276 -0.8905131 -0.12842873 1.2312224 -0.58052456 10.176614 -1.7767993 -5.6612225 -9.704615 -3.6341875 3.8907113 1.2242516 2.3550396 3.0413187 -2.2383857 -6.3518 2.1216831 -4.6429563 -7.997307 -7.935012 -2.3459044 4.366614 0.056389086 -1.781747 -7.580896 2.0173984 3.252524 -11.133543 -4.754675 -9.592033 -6.27961 7.949148 -4.9860344 6.60662 5.7603626 -2.2990117 12.770691 6.2399874 -4.8382196 -6.0233502 -1.7788253 14.251437 -10.469939 12.440295 7.698625 -0.8042316 5.0363903 10.361931 0.40952587 -12.898436 6.2287297 9.569753 2.0295289 -3.5532067 -10.241323 2.883318 7.7253838 -6.741806 -2.05388 -1.4009883 4.838103 13.644185 -8.285905 -2.888493 3.7720766 -12.008672 1.072653 14.13583 -9.376498 -14.61834 3.886176 -2.4594421 -4.6212273 4.212575 -1.2080554 3.0657227 -12.847829 -0.8915143 -1.646881 -11.517786 -1.9781828 7.680379 -5.3918133 13.612355 7.060337 -3.981533 -4.025833 1.0491549 -2.036459 11.373495 1.0735254 5.4837 -5.9811683 8.66578 3.1923614 -9.189931 -0.8870355 10.668743 1.0631019 -5.635953 -1.5253222 5.7658525 1.0132362 -10.245487 6.6245008 -3.6047628 -1.2393742 15.304213 -3.1374326 1.5265552 -1.984892 -4.753787 -6.813423 5.063106 -0.22901818 -2.3153617 -1.9095716 3.4636354 -16.584837 3.8940694 3.822534 0.7221066 4.8024125 0.9008486 -1.1748093 10.065837 4.770972 -3.1515265 12.759093 4.262014 5.6765685 9.230531 5.880831 -3.2036004 5.578465 -4.1406784 -3.357815 2.0573862 -12.580255 -10.484902 -5.0927243 -8.318758 0.29023266 11.157148 -3.4401052 2.9096146 -3.174982 1.1113706 13.482582 1.8646371 -4.703061 -2.8825185 2.8714237 -3.9368837 -0.4872679 1.482944 -1.27185 2.7329483 -6.624531 -4.054123 -0.93536496 -3.9505343 -1.4785947 8.283954 -0.5210291 -6.652003 3.882244 3.1977713 7.8588066 8.515958 0.49728817 -8.397016 0.5013654 7.0815387 -3.9543722 3.4218256 -10.491802 -0.07542159 -4.1262207 -7.8907375 7.3315535 -8.395695 -0.1958784 -2.821889 4.9632545 2.2092938 8.887676 2.15466 -1.9998685 4.290492 13.685673 15.394165 -9.27972 3.6757433 7.951369 2.7182813 -1.6393507 -12.123781 -9.569246 -3.779633 11.608558 5.6800523 -4.8959146 10.049876 -1.5772846 7.0393434 -2.013398 5.5756125 -1.4543021 9.402897 -4.740667 1.7725451 -9.033631 0.9002793 5.9623237 2.994777 3.3879304	HA15 is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(dimethylamino)naphthalene-1-sulfonic acid with the aniline nitrogen of 3-(2-acetamido-1,3-thiazol-4-yl)aniline. It has been reported that by triggering an endoplasmic reticulum (ER) stress response, HA15 can reduce the viability of melanoma cells without being toxic to normal cells. It has a role as an antineoplastic agent. It is a sulfonamide, a member of 1,3-thiazoles, a member of acetamides, a tertiary amino compound, an aminonaphthalene and a biaryl.
53356696	6.704876 15.073572 -9.395476 -9.57545 -8.984612 -1.2162498 -16.890724 3.0656404 -3.5030918 8.581365 13.9910965 -17.176306 6.2386284 34.947662 7.577328 -9.489764 19.875257 -0.5783662 -18.881754 6.265559 -4.919451 -7.919098 -1.8524457 -10.199416 -11.266172 2.292673 -3.5201626 17.759794 -6.7432566 -5.1177397 -3.6058233 4.419594 4.7436786 13.362222 8.050536 6.307543 0.94510347 10.671661 0.016297076 -1.9763676 0.76611793 -3.6940203 1.7074647 -16.622904 -0.8105438 -8.041848 7.4961905 -11.3318 0.47011852 6.4888673 10.030298 -4.81663 9.034333 14.286416 4.6083336 13.376295 -3.256786 -3.8235025 -5.1429253 1.4525337 5.6877823 -7.651192 -11.10168 13.962712 -2.5707994 -4.9177227 1.1943018 10.063407 2.2317817 0.10098652 6.9456205 1.6773603 -14.597559 -4.4472537 -1.6779234 -1.6767907 -8.700342 17.814758 19.699892 14.711141 2.926099 -8.617056 4.77336 8.327551 2.9506726 -0.4558814 -2.527741 -1.3705472 13.227097 -12.300678 -11.0622635 -2.6771173 4.057645 -3.8899114 -1.764307 7.081107 3.7131948 3.2587895 -4.795271 5.492943 4.341129 -25.86058 -15.193757 -6.746554 -0.30995962 6.0321608 5.9548883 -10.20517 4.3202705 3.6579258 -6.9888487 2.7835424 -13.085681 -8.039159 5.893576 -6.0439954 0.9480483 -7.265597 6.74078 14.704794 13.781556 -5.263877 -8.449112 -5.75593 12.202343 -16.43998 15.440744 0.24058893 -6.38122 9.822651 6.32594 -11.07349 -16.475014 -4.137185 22.74268 8.566469 2.8471444 2.35636 15.942753 13.383105 -12.404762 -5.304487 -7.7624865 9.675934 7.075846 -14.728259 -6.8651853 3.3428972 -16.727661 4.3917823 1.923156 -5.534715 -32.213787 5.626189 -4.63452 -2.2214062 5.8188567 12.775573 7.854701 -15.765561 -1.5436939 7.2411494 -4.9398875 -9.776056 6.1260633 0.05233766 8.24893 9.370373 4.03884 -0.47000486 -3.1634705 1.886752 5.2747135 -4.3463144 3.7341413 -6.112867 9.951914 3.5352397 1.3744192 9.854002 7.8285594 -1.8346828 -9.552455 -9.2680025 14.288014 -8.283536 -22.866169 11.16797 6.9775043 3.500766 20.970263 6.9264727 -0.7427642 -7.4042563 -2.772998 -0.41760886 7.0709352 -10.790666 4.271464 -2.682044 -0.9616499 -6.8860807 6.6482463 6.134492 -8.593819 -0.7772163 -1.9448694 -8.928857 12.045109 4.6370463 -2.433782 20.08389 8.902451 -0.19123103 13.938407 0.3856556 3.5450575 3.6724567 1.0890343 2.5181077 5.9102287 -15.681879 -12.01421 1.1242304 -17.251188 -3.0367196 14.269485 -13.699552 6.432733 -10.342753 4.4642467 11.805575 9.77495 -21.274 5.6208367 3.8524115 8.693185 0.24959463 6.1720543 -5.18611 5.207476 -6.573831 -7.9556494 -2.8137043 -5.8045926 -5.0407567 5.938241 4.146282 -1.8585476 -0.38056105 5.525926 9.615312 4.068782 2.6873503 -2.451104 4.2965055 15.008524 -6.5082855 1.3273014 -17.199867 -1.8299206 -7.936675 -12.575367 7.4455714 -13.861456 7.6669154 1.7177627 -1.1136985 -1.6346748 4.4864774 -4.707594 4.1246896 11.215856 15.859077 8.194703 -8.785886 7.2160163 14.124735 1.1704526 -10.854258 -21.725567 -6.8185067 -11.499802 7.3801975 5.642952 -5.1039395 -1.147526 -4.523828 11.997216 -6.272583 2.8447511 2.4307978 16.987074 -2.8892872 1.7149738 -9.705841 6.5843205 6.143196 -0.14556228 8.096772	Cis-heme d hydroxychlorin gamma-spirolactone methyl ester is a carboxylic ester that is the methyl ester of cis-heme d hydroxychlorin gamma-spirolactone. It is a gamma-lactone, an azaspiro compound, a ferroheme, a metallochlorin, an oxaspiro compound and a methyl ester. It derives from a cis-heme d hydroxychlorin gamma-spirolactone and a methanol.
91861255	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076037 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.0562177 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.106868 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.627506 11.929899 0.50187653 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477345 -2.034885 2.149269 -8.80338 -8.832501 -6.0497723 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675826 2.2456665 -0.8849634 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127227 12.198043 5.784292 0.05041632 3.8765008 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763754 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465324 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275759 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.68873054 -0.170643 10.499933 2.9981654 -2.3677132 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.3952417 -8.576842 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp is a glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-glucopyranoside.
6918889	-1.207366 2.8529546 -0.92910224 -3.4199147 -0.358573 -5.0382953 -1.8586752 2.4437807 -1.6033406 1.5534256 3.0592673 -1.9194803 0.8275051 0.09194659 1.1439761 -2.0514176 0.8425492 -0.39268404 -3.558454 2.2086604 -3.0666761 -3.0618284 -1.2284319 -4.3363957 1.0967095 -1.0057813 1.1322219 3.4512208 -1.3007132 -4.494123 -0.9657623 -2.629067 1.6185495 2.2224474 0.16869408 3.6562898 1.4452664 2.0162003 1.1265199 2.6361828 -1.8064668 2.8772647 1.3264495 -2.0664737 -1.1449857 -0.76855576 3.303321 -1.1286924 -2.422139 2.5707138 5.519352 0.19331732 2.4659524 3.0202632 1.3857583 -1.4271481 -0.5024659 -2.0724533 -2.2519925 0.30919865 1.4702446 0.103322774 -0.082645625 -0.36638156 -2.4697611 3.2586906 1.4608902 -0.2347782 -0.35712636 1.0347918 1.2585956 1.6517471 -3.2770302 -0.040995806 -3.2441773 -0.6629014 -4.057854 0.2707225 2.445477 3.1815777 -1.2678297 -3.6786447 -0.78405195 0.4668041 0.4254382 -1.8969669 -0.30585575 0.20269121 2.3876588 0.208538 -1.6820198 -1.7440678 -1.024538 3.4127898 0.106317624 0.7978404 2.2711413 -1.1523001 -4.343794 -0.9087058 -0.10859838 -2.094204 -3.112511 -1.8924253 0.51211286 -0.7283596 -1.5554442 -3.7299538 0.36011028 2.5872407 -2.3771007 -2.2121305 -3.0828254 -0.87910414 3.493496 -2.024866 3.3950431 1.734343 0.7270432 3.3428333 0.9063692 -2.1802778 -1.3503826 -1.4390357 4.256747 -2.8874874 4.502858 4.374583 -0.02323861 1.3869131 3.3587766 2.0516803 -5.8039002 3.2442648 2.7541854 1.5101589 -1.9153342 -2.615301 4.2432637 3.1681843 -0.19448999 -1.3777862 -0.27717406 2.2420862 5.5450654 -4.944126 -0.8620976 2.407076 -2.923524 0.518182 3.206188 -2.1374795 -5.3629227 0.8850774 0.75760037 -1.5606169 2.6422126 -0.31164315 1.9227477 -3.2404535 -2.896243 -0.5810277 -2.2260742 -2.0204432 2.6352394 -3.5628638 5.5692244 2.7038455 -4.503883 -1.0479442 0.38966513 -0.11211741 3.2451963 0.6463605 1.5619402 -2.404561 3.74759 2.8307474 -2.475649 -1.4461681 4.6989803 -0.25467467 -3.1478932 1.1247374 0.8134304 0.069707036 -4.720637 1.8889662 -0.8186655 0.87928414 5.3576035 -0.54019713 0.27083912 -0.8785976 -3.192095 -1.119509 2.8037279 0.99565923 0.081185386 -1.2834164 -2.1000865 -5.122005 0.35725248 3.1480522 -0.41300967 0.8877766 2.47303 -0.39411837 3.4585068 2.5287733 -1.2289313 3.003169 0.8742722 0.49161467 3.3357582 1.2152486 -3.29358 0.22140746 0.78360575 -0.41971442 2.1140416 -1.4521196 -5.656182 -0.3539536 -3.790168 1.4850954 3.0734556 0.046200596 -0.77396834 -0.3441583 -0.30528516 4.768512 -1.1591735 -2.4231 -0.41992846 0.82844925 -0.8016324 -0.82077175 -0.22000483 -0.8116096 1.7438997 -0.733111 -1.4681181 -0.863517 -0.4939698 -2.3373225 2.8691769 1.1797333 -2.783837 1.3355957 2.691314 3.6797884 2.0688083 0.11359647 -3.2427812 0.4116408 2.7643013 -1.3289235 1.0926185 -3.5148342 -0.4411409 -2.006584 -1.9846177 0.97525585 -3.5634472 0.08509821 -1.1959862 2.129182 2.0283494 0.15457153 0.7531551 -0.07284704 2.445827 5.66399 4.602371 -2.7007833 1.7256029 2.6078806 0.4110645 1.3571073 -4.919067 -2.3957257 -0.8963897 2.8401625 2.2684202 -1.9428915 2.1270454 -0.50170654 2.3480453 -0.9394217 4.335842 0.08503136 3.9926777 -2.0279484 0.2790156 -3.962295 0.33224106 0.099335484 1.9907442 2.9824343	4-acetamidobenzoate is an amidobenzoate that is the conjugate base of 4-acetamidobenzoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4-acetamidobenzoic acid.
29435	-0.8554462 2.485465 1.1277848 0.013403717 -0.8112567 -5.8803663 0.10141589 -1.1184195 3.0973575 1.4207171 -1.09605 -1.7811908 -3.3154688 3.0709517 0.77623 1.8996156 2.924221 -1.6534288 -7.119675 4.1054797 -2.5048237 -5.0150647 -2.7115457 -2.5897927 -3.0470257 1.9248456 0.8536705 1.7199223 0.8693275 -0.80762005 0.47482604 -0.50597394 1.9424992 3.346833 6.180023 -0.010799337 -1.8597555 2.4752955 -0.08788513 -0.016947657 -3.5121608 0.37022126 -0.39009354 0.6526226 -0.52788526 0.5088359 -0.16222683 3.1320312 -0.13033298 6.617791 1.3932595 -1.3582157 2.9998567 -0.32377672 3.4906485 0.2845767 -0.70602846 3.5656314 -1.3678801 -0.48795602 1.0381122 -1.9230675 0.9489738 2.9164276 -1.9221833 -1.5469844 0.31120405 2.5247514 -1.0916643 -3.8211622 -0.38571084 3.402826 -2.979663 -0.41685358 1.1136665 -2.8557286 -4.302897 4.274065 0.68797743 0.4801765 -1.5252967 -3.312669 -1.1102345 1.6665771 1.7948782 -0.6992866 3.9083009 0.46440774 3.2060924 -1.2926404 0.4208316 -0.6493558 -0.13061024 0.99529636 -0.34645256 0.22211987 1.377403 1.2594974 -0.8384045 -1.7177497 2.8802001 -0.9027844 -4.77605 -0.89372003 4.920249 0.8845757 -0.5475833 1.3918636 0.05013877 1.9961747 -2.2185183 0.60808766 1.6788927 -0.9598085 5.5583515 -5.1634274 -0.7663862 2.038518 3.2142317 2.8093836 2.629685 0.6778878 -5.415863 -1.9264096 2.7816422 -5.7958903 4.926834 2.4718907 -4.096023 3.5925379 0.27087024 1.1950967 -4.924497 4.286346 8.077608 1.63917 2.5594378 -1.47034 5.462529 5.0205307 -3.2132037 0.19650967 2.0393064 2.1352623 6.6971617 -1.7006912 -3.1573303 5.2226024 -4.3869824 2.0864656 2.4720168 2.0259433 -4.7655716 0.61315477 0.13213444 0.9154451 7.737383 2.7217374 6.136116 -3.2533822 -5.8939786 0.52153045 -3.4912527 -0.2156443 0.22166145 -1.2276629 9.010797 2.3323717 -3.0126672 -0.3041159 1.2791691 3.4689035 3.1022568 -1.1970003 -0.2588207 0.22648197 3.1935015 4.8845887 -0.9747315 1.0777171 -2.71084 -0.15869862 -3.6695528 0.24245726 1.9691306 -2.889562 2.1642654 -2.6581762 1.137138 -0.29893315 3.7429993 3.0075893 0.83327395 0.4730743 -0.7686355 3.6411984 1.6200167 1.030781 0.3746454 0.6807049 1.6574644 -0.5634521 3.0833828 3.755885 1.4865564 0.2204603 -0.5150205 0.16135173 -0.2794016 3.012689 1.873265 0.9725306 -1.9046358 -1.1862314 0.39172012 2.6805336 -0.7670835 -0.36178988 0.63668853 -2.4327536 0.49608856 -2.0522094 -0.34930676 2.6469126 -1.9068725 -4.251145 -2.8747852 0.3253919 1.1026201 0.3671764 0.26617783 0.10418324 0.92353207 1.3953034 -1.3475316 -0.041271355 3.5778158 0.962015 -2.8659186 -1.6824219 -1.012007 -2.130346 -1.5796428 0.5226671 2.5105102 0.44446445 -0.311157 -0.39857113 -0.48402408 -0.28377548 2.5959537 1.3341794 -2.9869893 2.5138912 2.3231945 2.7065442 1.5167959 -6.410561 -1.7994521 1.2531692 -3.9985092 -1.6823727 -0.40624696 0.31287843 -1.3547086 -1.2870388 2.9720218 0.40639287 3.97741 -0.10646278 0.017733097 0.81215316 -0.8875956 0.7021937 4.8676357 3.9425511 -0.33292568 -2.598923 0.99971575 0.587569 -0.69640374 -1.814473 -0.27786225 -0.66949606 2.9866111 -4.1266465 -2.4261448 -1.2424862 4.412983 1.2052025 0.7525418 -3.317686 6.960733 -0.3075068 0.23680617 -5.3923826 0.555891 -2.1548574 3.6535208 1.8054708	Duvoglustat is an optically active form of 2-(hydroxymethyl)piperidine-3,4,5-triol having 2R,3R,4R,5S-configuration. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an anti-HIV agent, an anti-obesity agent, a bacterial metabolite, a hypoglycemic agent, a hepatoprotective agent and a plant metabolite.
70789044	4.915792 13.518604 5.7034454 -13.660481 5.3995695 -19.598034 -2.6857953 11.31368 -3.8056493 7.200052 10.2728405 -18.386433 -3.4429474 -1.6693566 -1.6552036 -7.7287183 -1.6165226 5.6923447 -27.228592 4.199373 -15.81043 -15.681013 -4.763089 -25.421495 -10.038802 16.980614 2.857742 15.697467 -9.589249 -12.905298 2.4660642 -9.295538 -0.281004 15.562993 20.564293 10.636968 -10.622718 29.173532 -4.333694 13.826375 -11.457714 -16.049314 -3.0326958 -4.9133697 -20.546839 0.57734406 -4.408132 9.000165 -2.6559005 20.340158 18.229687 5.8381457 15.464816 9.831205 17.972635 -13.333391 2.418155 2.143001 -2.2999167 -7.1285267 0.09207216 -23.78706 5.7658143 25.090374 8.163907 1.5098189 0.85146356 -0.6593487 4.0198517 -6.970183 -0.78972566 -0.9288821 -13.595852 12.961645 -3.6879218 -1.0230885 -9.622164 14.389169 1.8115432 3.521096 -16.332834 -9.062423 -1.5131485 13.281322 5.186638 -2.0197766 13.423785 7.9245744 25.300701 -10.95699 4.349204 10.211426 9.195753 -1.2886779 0.8217393 -1.4186825 8.829455 1.0906144 10.537834 12.9349 14.901019 10.72928 -15.533297 -1.8562778 -10.517472 8.354229 2.6400607 5.300631 7.660285 18.743654 -14.055156 11.294258 -12.095065 -2.9906383 10.770827 -6.208069 -4.5916963 8.902756 16.520353 20.091618 25.562113 8.077058 -22.034018 -2.4030385 8.904136 -33.08327 20.223951 24.40445 -3.1325014 15.850821 20.77429 -8.750622 -12.393298 14.449503 22.89879 -3.638796 12.039683 2.2682889 31.375795 3.518317 -14.197477 1.732581 3.0339744 10.502032 30.61328 -28.996298 -11.661079 27.338943 -20.620697 3.7445524 12.289957 2.2425053 -17.431831 6.4185896 -9.699122 9.06385 20.472893 23.411613 34.25954 -3.9877143 -24.760529 5.167392 -16.181255 -13.643915 16.297844 0.21580653 24.230524 18.222858 -14.451798 12.552771 12.0853195 23.078003 1.0276451 -0.507001 -5.72914 -1.3718743 30.5184 15.671541 -22.63077 -24.767035 -2.893897 3.5331597 -13.1135645 3.3360162 13.614924 6.0067472 0.62382114 -2.933494 11.074921 15.756781 7.806144 26.314398 -4.390886 0.23027208 -1.8962722 5.7149734 1.8407565 13.470761 7.744809 2.2404323 -12.748082 -3.2009141 9.766855 12.571849 6.40795 -12.662164 0.2785248 2.3980932 2.307781 6.902042 -5.257347 -3.1106994 5.3624673 -15.516321 -3.4028072 2.9370203 -15.163901 -1.0247068 19.576622 -9.735265 -7.683396 7.430917 -8.85384 12.132967 -32.83355 -2.8466024 -12.987983 0.6718115 -10.080782 14.746476 -0.12852259 4.7948656 -10.698508 -6.2136884 0.59587896 0.19417466 25.787205 0.76647323 -11.864712 0.9000702 -2.677233 -7.097002 5.327943 -6.0774894 13.262423 7.253231 4.165236 -8.323593 -7.0641937 11.672078 11.9802475 -0.5416934 -4.027172 7.962849 5.855767 -0.49825436 9.579426 -20.73183 -14.968797 -4.686669 0.39037174 -11.686468 0.5741644 -7.8969717 12.904666 -1.9684668 4.206491 -10.170833 18.391163 -7.394729 -9.140793 -5.3802853 2.9582376 2.0280406 10.033884 26.616299 -8.682994 -13.681145 16.25659 -3.9145112 -5.7124925 -5.6778355 -6.098121 -4.8639965 21.624027 2.7349389 0.65262336 -4.154416 15.291919 10.456875 17.26439 1.3344247 19.378345 -2.4346347 7.5371633 -20.300627 7.1818233 -1.5499457 12.646618 11.5832205	Ins-1-P-Cer(d20:0/18:0)(1-) is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as octadecanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 38:0(1-).
11957547	0.715316 7.301504 -0.22795907 -4.8449783 2.2188091 -6.7430577 -7.3720717 5.5856776 -0.9681519 3.9332826 5.644367 -11.067099 -0.76891524 5.980294 2.3787508 -1.7026094 -0.5670174 0.036897928 -11.867823 1.6372079 -7.875771 -2.293324 -6.215147 -5.5921907 -4.49817 2.01074 -2.057969 6.4685254 -0.80741554 -6.758507 3.6504319 -0.051583856 0.4542786 4.194229 6.8763537 2.2746572 -0.55577266 6.5173993 1.4995819 -0.29987884 -2.850521 -2.9078326 -2.45789 -2.6500373 -6.591819 -1.0240018 1.8876445 0.4169493 1.6461115 4.120958 5.5742426 -0.17183596 2.791334 4.5805492 1.913397 -2.8329856 2.7700706 -3.0329554 -2.5488334 -5.668751 -2.5156565 -5.864943 4.2054577 5.643334 -1.2292595 -0.058249228 0.83655 0.484017 -0.66180885 3.6637347 -1.3256013 -0.53928274 -5.659487 -0.25268787 -2.2796614 2.157076 -2.950717 5.4868693 3.8284495 4.138976 -2.4464142 -0.9036305 2.3516076 7.139511 -0.031070031 -0.5560467 4.7310696 0.47993568 8.188928 -6.424888 -1.27323 -2.6316504 1.839576 -2.4597852 -0.76955384 2.1819556 -0.19198298 0.3034097 -0.19873136 2.161433 1.0517755 0.4811433 -4.065851 0.52236086 0.28039488 -0.17522588 2.1837804 1.5804476 0.51194924 6.368173 -4.3834457 -0.9910625 -5.5336523 -3.7628355 6.220203 -1.7964618 1.377159 4.301769 7.6684604 6.4336033 6.772774 0.13772462 -9.716388 1.2727695 4.982634 -5.5228767 11.329077 5.853323 -0.5986167 4.086758 5.8915706 -0.3906424 -6.807232 5.0732327 9.104749 -0.08591167 0.3600644 -0.9007826 9.904937 4.2026553 -0.7863387 -1.6858716 1.816283 6.1591964 7.005712 -8.230945 -3.3618355 7.877105 -9.285731 0.53238314 4.770565 -1.3799299 -11.261456 2.6250136 -3.069984 -0.72818947 6.2668934 6.2980137 6.8107586 -4.170715 -1.340812 -0.25353533 -7.419874 -5.796888 3.0634713 -5.083658 10.524276 4.784987 -0.28195772 0.5645639 -0.48274103 0.5639311 5.0726237 -2.865229 1.4385132 -2.0203264 4.103991 0.23119593 -2.779416 -4.5376387 1.5211027 -1.2687905 0.17178562 -2.1635053 9.5220785 0.6492671 -2.6833332 1.5992298 1.1846925 1.1439431 8.484433 2.7828553 -2.8357813 -3.0366807 -2.3523962 -1.3981738 -2.378905 -1.5836319 1.5359752 -1.6565711 2.7892525 -2.3069656 3.8964643 4.4019074 1.0925122 0.06528005 2.3113966 -4.462408 6.1023164 2.9569511 0.76386476 3.8344607 3.7961655 5.3391767 1.0442996 5.6289563 0.5139759 4.499821 0.95819587 -2.3765202 0.16749552 -10.424827 -4.5412908 0.8301662 -9.756585 -1.6126571 0.6199939 -3.6689112 -0.63099396 -1.2845602 -1.2855439 4.943841 -2.624464 -2.925151 2.1861174 1.2796574 4.7959275 0.030931484 0.53820485 -0.9609996 -0.09296802 -4.7586718 -1.5451627 -0.62123585 3.4396636 0.35557425 0.85760075 -2.8077238 -3.3600206 -0.79604125 5.4398375 2.6065457 4.3425083 1.3158503 -0.78710127 1.2903296 1.5906097 -6.8416977 -2.633295 -3.8975723 -1.2708527 -2.8166041 -2.1971323 2.503344 0.6244843 0.84640193 0.024202079 -0.2641935 1.5676135 0.70329106 0.2577137 -0.16509858 1.257144 1.10812 8.986861 -1.0004337 2.3290837 -1.1492196 -0.035199337 -0.90708375 -1.9412446 -2.1493552 -0.06582385 2.0295935 4.420278 -2.448318 -0.016590998 -2.0661826 1.0818628 -2.5011082 5.6720967 1.9674859 4.6665077 -5.6056714 -0.68765444 -7.101204 0.20808809 1.9454705 -0.76666474 1.2854819	(2R,3S)-EHNA hydrochloride is a hydrochloride salt obtained by reaction of (2R,3S)-EHNA with one equivalent of hydrochloric acid. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and an EC 3.5.4.4 (adenosine deaminase) inhibitor. It contains a (2R,3S)-EHNA(1+).
6957646	-1.9389949 6.136919 -4.04223 -1.8194009 0.6248925 -7.0505395 -8.1717 1.8711963 -3.7213593 5.1943226 6.6180806 -6.5857797 0.4374808 9.8378105 3.481022 -1.967336 3.387339 1.3155026 -11.464715 5.195346 -1.9910848 -3.0097902 -3.385469 -6.2523065 -0.03733982 -0.5554356 -1.8464316 9.758691 -2.4526896 -7.6599874 0.74155736 -3.2169552 0.42469615 5.7853823 2.9180174 2.4898324 0.67134154 6.4672236 -3.4633148 -2.9334078 -4.437989 3.8821664 4.528614 -4.8353634 -3.4033725 -4.348119 7.386272 -3.9038463 0.9831681 2.5733163 7.5105805 -3.8688364 6.807507 0.34771377 -1.6695023 -1.5012255 -5.168936 -5.252132 -6.856229 -2.33115 -0.8088627 0.5844486 -2.1698675 7.072884 -1.4110343 1.4073616 0.17638417 -2.417851 -0.5733003 3.0718508 0.09408668 2.4239845 -3.3521752 2.1507201 -1.7844009 -3.2226307 -7.6927247 8.050337 8.147148 8.980784 1.6751148 -3.9948192 1.6897535 2.7203484 -2.7895222 -2.2629073 4.064311 -2.256504 11.112091 -3.2705264 -3.7480745 -4.0775847 0.89127225 1.3367299 -2.078155 3.2138312 1.1105089 0.61314636 -1.7970426 -0.723022 0.0072106645 -6.359955 -7.36018 -0.47490436 2.1776457 4.5605597 0.9399808 -8.830344 -0.33914125 6.1129475 -3.7292447 -4.650331 -8.33287 -5.528502 9.049487 -2.7680478 4.405137 3.2969384 -0.57016814 6.242923 1.9163221 -1.270921 -3.902248 0.82822245 7.7974195 -12.714724 9.591861 5.460526 0.7975043 6.299822 7.218032 -2.3554633 -10.481792 5.128932 8.540025 3.9844563 1.314044 -1.1113291 3.4600527 6.1825814 -4.7028794 0.78842056 0.031275988 1.6165521 11.994103 -6.15756 -1.3572196 6.115226 -8.477624 2.3447144 9.290254 -5.7912226 -13.366177 1.4423363 -1.6876882 -0.8223798 5.081824 1.4373013 5.417846 -8.016152 -4.5378604 0.44993302 -8.712988 -3.4461975 4.8769217 -3.3767796 13.437464 9.105106 -7.051675 -2.0791168 3.1015701 3.5795906 7.260939 1.7226311 2.3674338 -5.931648 5.8619437 4.0162225 -8.406439 0.26317066 5.115146 2.043355 -7.1345997 -5.270415 1.8423648 -2.9528637 -7.9244757 5.5166974 -1.4645944 -0.61160374 8.511951 -0.5294474 0.14330667 1.4834541 -3.0433593 -2.0092833 3.631961 -0.62530595 -0.5245077 3.362751 1.738927 -10.837307 2.228822 3.8198678 3.7874122 0.8439788 0.09849578 -2.0201132 4.9480844 3.1511433 -1.014628 4.494143 3.6669228 -1.053208 3.2788908 3.8387656 -1.7753767 4.387719 -1.0435381 -2.4867923 5.1874523 -9.493467 -6.7577815 -2.3632498 -9.535469 -2.075557 4.0897617 -2.9410815 1.9354614 -1.5773845 6.111649 9.441582 2.9462655 -2.07235 -2.7256522 0.6051527 -2.0596266 -0.85845804 -2.6727538 -1.8946426 1.3124224 -5.316957 -3.537487 -0.51885396 -2.4920862 -2.2911155 4.543119 1.6547754 -4.8503923 1.9966617 4.40148 8.978925 4.3101325 0.42848662 -4.1327443 0.47384387 3.3840313 -5.7436104 -0.59665203 -5.921032 -0.1006223 -3.0675247 -7.154909 -0.9426784 -6.0629234 -0.504555 -3.4727645 1.8945719 3.264442 4.709581 1.9021566 -7.1797166 1.4451683 10.4107 11.957059 -5.564452 1.3483357 4.6062784 -1.2500389 -3.0402937 -11.6692095 -8.637831 -8.440341 6.238278 4.262954 -4.2833223 5.1113787 -1.4155092 6.9223175 1.8001505 2.111684 0.67345506 11.686673 -4.842025 3.5236032 -9.456627 1.4386883 3.2329798 3.564916 5.507921	Ent-diltiazem(1+) is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of ent-diltiazem. The major species at pH 7.3. It has a role as a potassium channel blocker. It is a conjugate acid of an ent-diltiazem. It is an enantiomer of a diltiazem(1+).
22576	-1.3031577 6.742273 -4.6389704 -1.1092278 1.2801795 -4.3402305 -7.8747125 2.906111 -7.7108655 6.369421 4.026659 -4.262456 1.655443 7.5594516 6.944813 -3.0160534 3.137431 1.8933568 -9.091731 3.4268734 -4.174055 -1.8563256 -0.1529034 -5.6949472 1.2618889 1.8299272 -2.3109653 7.2660375 0.16418822 -8.766313 -0.7949171 0.26141757 0.04897237 3.7617083 2.5170677 3.3308148 0.13877738 5.19943 -0.8919997 -2.1851153 -1.5163561 0.62466836 4.462184 -6.2520514 -1.9880879 -1.7371656 6.2298827 -4.8798285 -0.5412891 1.9525298 6.260919 -2.6481407 6.016745 2.3209405 -2.7347143 -1.0504475 -2.5355425 -5.726288 -4.494093 -1.2696633 -0.6905021 0.2946001 -0.8350345 3.8679066 -1.7164047 2.0916548 -1.6806217 -0.9395441 -2.9471767 1.2471548 -0.76301575 2.8742611 -3.4934309 1.2872297 -0.6099373 -2.2579122 -1.8807199 6.361662 7.9379444 6.411156 2.8598783 -1.0359375 1.2430755 1.460942 -0.47711942 -1.3368101 3.5982213 -3.5524714 7.248223 -2.4655693 0.5836615 -3.9211411 -0.27765352 -1.5469272 0.77173024 1.449428 -3.2991822 -0.31658846 -3.3836622 -0.82351685 -4.7158933 -5.447007 -3.3826938 -1.4088088 3.6956234 3.1291761 0.79586136 -5.119789 0.8415174 1.2690941 -4.21142 -3.7016997 -7.485363 -4.5174828 4.9783025 -2.3376007 2.6713865 3.0672958 -1.3044736 6.093267 3.4080062 -0.31815517 -2.8102 1.13947 9.15139 -9.819147 4.9372873 5.9842043 0.19080652 3.3428872 8.296999 -1.6637285 -8.587669 1.1768355 5.5671086 4.0230684 -2.379137 -5.5958247 -0.6221955 3.8601174 -5.3456535 1.5004185 0.077509634 2.8694394 7.5597477 -5.335906 -0.8898926 -0.6540072 -6.7586102 2.1023638 8.969828 -9.523696 -12.176931 4.1843143 -3.2295015 -3.6050618 2.1964302 -0.812657 2.1450377 -7.6769104 -0.64530265 0.09188701 -5.728548 -1.9409345 5.655151 -0.86141396 8.488665 6.1996274 -2.8134563 -0.7290317 0.44629467 0.040997926 5.0537553 1.6021478 4.8911858 -5.6069546 4.550184 0.011049639 -9.128309 0.52144575 8.13707 0.840265 -7.078909 -3.3938046 4.185641 0.12072641 -9.811346 6.016773 -3.437086 0.05815377 6.0879064 -0.6174115 -0.48567098 -1.0007638 -3.6849961 -3.6438177 5.055864 0.6038863 -0.18643893 2.5375571 3.4796703 -10.869952 1.0761247 0.028835386 2.3534844 0.7854975 0.9802918 -3.8477187 3.8371906 0.68259454 -2.5776706 10.797442 4.8798795 -1.2242271 6.8862267 0.17300376 -1.91122 3.8130379 -0.1184049 -4.4658875 2.156149 -8.6619005 -4.54438 -2.8091934 -7.6657963 -0.13779737 6.072294 -2.129491 3.484242 -3.0445704 4.8207407 9.1777 3.5464888 -3.3162217 -1.4305793 1.0214009 -3.486986 -1.0110506 0.61058986 -3.7663393 -1.8218056 -5.271362 -3.9365366 0.60332215 -4.1236777 -2.5476544 3.5072079 0.052581683 -5.848045 2.863576 2.8351312 5.070159 4.5750756 0.31951958 -1.642405 -1.742771 5.9206734 -4.058854 -0.36250103 -7.3988566 0.3009755 -2.0981638 -6.680678 2.280693 -5.729355 -0.43409258 0.06561576 -1.0910442 1.2265136 6.193597 -0.1603201 -2.1064785 0.7656904 8.26036 9.654588 -4.164698 1.934381 5.8292327 1.6942539 -4.356136 -9.644763 -7.280913 -4.299443 7.940116 3.417693 -1.8264911 4.9841905 -0.95224506 5.465967 2.4139638 -0.90881634 2.3091908 6.4057617 -1.5424167 2.8797648 -4.448234 5.5108495 3.0799136 1.7162981 4.370044	Cyclobenzaprine hydrochloride is the hydrochloride salt of cyclobenzaprine. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant and an antidepressant. It contains a cyclobenzaprine. It derives from a hydride of a dibenzo[a,d][7]annulene.
6918606	-1.940759 13.658457 -6.6130934 -7.2864428 1.7439799 -10.257631 -16.93993 7.066547 -7.940752 8.232064 8.83325 -11.38133 3.9529474 15.25179 3.1801193 -7.4360104 6.20259 2.3436239 -22.6555 10.758304 -11.378281 -3.566445 -4.376285 -15.443658 -8.060925 0.15544218 -1.4430721 13.614438 -2.2147036 -12.85185 2.5924218 1.0856559 4.090273 12.037902 6.363287 6.7147465 10.043927 7.1909485 0.4376098 -3.5267966 -5.9276752 3.6091998 2.7739825 -8.506037 -11.187787 -5.8850355 16.02058 -10.053966 -1.150649 2.314158 15.918688 2.067578 11.091856 7.459183 -2.0303917 -0.07832181 1.5201621 -10.48689 -9.725811 -6.0878186 -2.5075238 -6.0755363 3.8599517 12.402006 -4.897247 5.607394 0.33564514 -2.0863113 -2.1540282 7.564635 -1.7101122 9.445691 -10.737419 0.58626246 -10.355985 1.7583166 -9.336052 9.627921 15.900369 13.959547 3.8680627 -4.196518 3.0678928 5.512213 -2.1790442 -3.5987759 7.1715765 1.5283918 20.462833 -5.3242064 -11.901037 -17.44976 0.5394393 0.39093265 1.5625359 4.325691 3.312667 -1.7681559 -7.675767 4.634187 1.996895 -8.228657 -7.970666 -5.271626 0.8425014 3.577437 1.4565938 -1.9439698 -1.4519478 11.206961 -7.0260906 -7.7973547 -12.680341 -10.222321 8.999738 -6.540242 5.9060698 9.15505 1.5107192 13.591082 9.990273 -9.44705 -10.07991 1.4423033 12.9488125 -15.373828 20.431074 13.891418 2.1517382 9.581678 16.32282 -2.568868 -20.878962 7.8219743 19.831314 5.5221477 -3.165537 -8.125179 8.999604 7.9931035 -6.6855345 2.3432245 3.6726453 7.404651 16.467682 -21.381098 -7.663568 8.891414 -19.864052 4.475419 15.325429 -12.194264 -20.432169 7.8580284 -4.3721733 -4.5072837 8.18088 6.612656 6.1306453 -15.271385 -1.852867 -2.1858697 -12.71217 -6.0364656 5.337577 -10.480257 26.282557 8.82757 -2.9275744 -1.8553103 -1.420098 -3.1010892 18.536097 -1.1933705 10.069078 -11.492835 11.482594 -0.21744403 -13.8139515 -2.3265765 15.884615 -1.0539414 -4.993803 -4.9431133 13.91088 0.52597415 -14.947762 8.7655945 -1.800291 1.0097896 24.745693 -0.5512461 -2.8943644 -7.4783545 -2.045772 -8.392312 3.3022351 -1.408672 0.84609455 0.2872756 7.9227824 -14.361368 4.9406133 4.480035 -0.018461883 4.693334 -0.23555392 -3.5329237 15.679551 5.593697 -0.9469628 16.677523 9.615781 8.204032 12.449275 11.462925 -6.694786 11.919338 -1.0728226 -2.2494261 7.948873 -20.89056 -14.93731 -6.426893 -17.369886 2.3657703 9.74336 -5.78208 4.493896 -3.311419 3.9008493 20.684746 1.5491502 -8.12035 -0.41512135 5.085902 -2.0127716 3.6613905 2.4727254 -0.4333534 4.4441967 -11.224484 -7.4287305 2.455893 -0.35744163 -3.1027517 9.944422 1.7571309 -12.360098 3.0282784 7.660663 11.465882 16.24286 1.2934022 -9.848308 0.620425 9.470004 -11.280806 1.8494313 -13.022128 -3.7636647 -2.7475154 -12.138031 6.0992684 -8.690899 -2.0117562 -1.5024462 3.491298 3.8061361 5.8799357 3.3367608 -1.080395 6.825121 16.635397 27.34918 -11.114994 4.3053374 9.570373 -2.652921 -2.4279957 -14.335159 -11.267116 -12.03241 13.317182 7.36579 -2.6309361 5.5680757 -7.3291707 4.7542644 -1.6515741 9.519577 4.422837 17.333544 -9.618998 5.1683507 -16.90946 1.141573 11.381864 5.6730504 6.725532	Isavuconazonium is an organic cation that is the cationic portion of isavuconazonium sulfate (a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis). It has a role as a prodrug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agent.
5460291	-1.4061989 4.96086 0.6570176 -2.2774928 -2.9122326 -5.735267 -2.6908612 1.1765016 -2.0220716 1.2860379 3.9091456 -4.1641836 -1.7009313 2.4393415 0.113210544 -0.07955156 0.24027778 -0.72826624 -8.156515 2.452065 -4.093889 -3.5406356 -1.6340462 -2.6063564 -2.6622133 1.4879799 1.608384 2.794555 -1.3689647 -3.7513528 1.0538201 -2.9651983 -1.3687423 2.7120466 4.5211687 3.612661 -0.82855743 2.4769933 -2.2080934 1.5946437 -1.8930593 -1.5943229 -1.1879112 -1.0459158 -2.4189165 1.375512 0.51760733 2.1861982 -1.8203713 4.3762064 3.244513 1.1956979 2.0003908 0.78610915 2.0719848 0.6556433 1.1022525 2.4283557 -1.4444652 -1.9257821 0.17053276 -3.7601085 3.295969 3.4412184 -1.4991254 0.309155 3.0784853 0.6262029 -0.93086904 -0.85390556 1.4308332 3.4207044 -1.874138 0.61951363 -2.232899 0.28185493 -2.5466347 1.9395747 0.7282629 2.639018 -3.0899723 -2.3186297 0.5599857 1.6819668 1.5289631 -3.1471977 2.0460243 1.7437183 4.6746473 0.050156184 -0.25051096 -2.4350154 -0.15597603 0.45274204 1.1848757 2.957366 -0.24432808 1.0165639 -2.0257437 0.38170344 2.7498317 0.1714445 -2.9914665 -3.248594 0.5925947 -2.0048897 -2.7124226 4.2086678 0.636764 -0.48995554 -2.333563 -2.7425241 -2.4561746 -1.1208456 2.0862885 -1.3817822 -3.0728703 2.4100494 2.0093343 2.961246 1.995407 2.3703995 -3.6937578 0.14094052 1.0622271 -2.4490323 3.3526268 4.8598194 -2.666464 0.4849404 2.1908274 2.0737882 -2.5880582 1.3280554 4.02375 -1.8686249 -0.69324917 -1.0299737 5.8785005 0.4178177 -1.8709998 -0.4796191 0.81141305 3.1749077 4.845335 -4.6090426 -0.7857413 2.5255368 -1.4677335 -0.02965492 1.1686277 -0.16105568 -5.2460513 1.2580961 1.3776339 0.92455775 2.7521555 2.8160803 4.127568 -1.242517 -2.8820682 1.2104242 -0.39174056 -2.3410354 2.1139774 0.74708575 4.794571 -0.41446045 -0.31225425 1.8205712 -0.19101937 4.9690723 1.0190219 -2.2354684 -2.4736192 1.0152509 5.596536 4.2585664 -2.2512321 -4.8141203 -1.8452297 -0.9466404 -4.4896607 1.4921526 1.7772764 -0.019863889 0.3939189 -0.5530985 2.9649365 1.630798 2.2933707 3.6098423 0.9044814 -1.0471987 1.0299511 1.9749938 1.6978192 1.0842054 0.112831384 -0.7959894 0.20395058 1.1755112 2.1451144 1.2718414 3.402243 0.16035491 -1.5261327 -0.2130435 2.2129235 0.19301239 2.9514518 -0.28585237 0.13790117 0.3238485 -1.3456315 1.2393577 -0.3800196 0.3220314 2.741902 -2.298639 -1.2886975 0.9498861 0.4289645 2.373253 -2.8633366 0.06877953 -2.2528043 1.5034956 -2.6923954 3.2900114 0.038848013 1.11194 -0.4784215 0.43244836 2.5510495 -3.397965 1.0222521 -0.14508665 -3.6175873 -2.4926178 -0.9767375 -1.1682174 1.3860266 -1.7629353 4.8429666 1.9365908 -2.835342 -0.7840394 -1.239369 2.581176 2.7621312 1.5577611 0.72454727 3.5211287 0.83878857 -2.336346 1.7094326 -1.3889242 -1.181091 2.0995944 1.2987058 -2.2083535 0.0018392056 -1.01375 0.0023663566 1.0682232 3.028195 0.37550902 3.4470305 -2.1471896 1.3755685 -0.9809403 -3.7207875 -0.7744247 4.323607 5.190746 -0.3563406 -1.50924 1.6533413 0.6533781 -1.6078871 1.2371359 0.06607048 2.0022938 5.634509 -0.60054487 -2.07323 0.81858754 4.0761385 2.4809523 1.5678407 -0.7973322 4.7125993 -4.5188656 -1.0824845 -3.2155461 -2.78929 0.26572737 2.3926744 1.094815	Aldehydo-L-arabinose is the open-chain aldehyhde form of L-arabinose. It is a L-arabinose and an aldehydo-arabinose. It is an enantiomer of an aldehydo-D-arabinose.
11343137	-1.3349818 7.7370243 -5.913256 -1.8186122 -8.503516 -12.8475895 -9.250583 -0.608281 3.7498977 8.078575 8.0517845 -9.934823 -0.85476696 18.365206 6.0334787 -1.5708195 13.008993 -1.2190152 -21.012697 12.534306 -8.723583 -14.201904 -9.108896 -5.5148306 -8.615867 2.5288365 -1.7906765 18.77558 -1.975607 -12.396867 1.9872836 -6.657462 2.8159919 14.740086 13.496018 3.3272228 -1.7280316 10.986852 -3.5867124 0.05443261 -3.5426433 6.877708 6.513569 -10.399856 -1.5299835 -10.545232 5.39823 -6.2555757 1.1831975 8.632624 12.021918 -9.61901 11.652913 3.4963317 6.2746935 7.141712 -5.960606 0.45945823 -7.8915806 -2.0096648 3.0607467 -6.1562185 -3.3043005 18.6479 -7.396604 -2.185675 4.658926 9.766269 0.9252979 -0.25519454 -1.9996808 5.3499966 -11.161684 -1.155364 1.7948008 -5.277356 -9.698853 14.301892 11.51267 17.10857 -4.2801304 -3.580639 1.8416493 10.617974 3.7956014 -8.295315 3.3019013 -3.5063422 18.762096 -7.9324536 -2.8451307 1.0555114 -0.37526518 2.9606278 -5.7122383 7.852128 0.68366474 2.7782445 -3.1637669 -2.981889 2.6419272 -13.147263 -12.922756 -0.3474751 7.5114164 4.72209 1.9760133 -13.15879 -4.8883314 9.56053 -4.9879813 -1.6078323 -7.2708097 -4.7851405 13.52166 -4.947543 2.8333797 3.4779625 7.844521 8.907136 5.970291 -0.3774088 -7.4446654 -1.7961149 12.208375 -22.416794 21.23668 7.0465007 -5.6468697 13.528388 11.144438 0.07050231 -19.94254 11.949439 22.16748 6.3103924 4.486639 3.1208684 12.889898 15.485462 -6.1301723 -2.0815036 -3.9653783 4.2823033 12.782026 -12.986 -8.022255 10.220783 -11.871976 -0.12589525 4.0998564 -4.015137 -22.25559 5.3549666 -0.14957568 -1.4389925 12.097277 5.253436 8.88336 -10.101216 -12.880947 1.5696139 -11.9729395 -5.604935 3.2250125 -7.1222286 23.100567 14.329192 -15.695893 -3.8035388 3.2785265 9.261045 8.675726 2.4343991 0.47467405 -7.212471 7.2341456 12.909857 -6.4834433 1.0360262 3.434725 2.6996431 -11.455686 -4.5770063 8.305783 -5.75134 -15.15093 10.321259 2.261597 3.8642716 13.051425 4.8450866 2.1417272 -1.1429268 0.43379772 -0.82994825 9.687861 -3.275126 3.3918674 5.118449 2.806991 -8.379135 6.931567 12.478881 3.251225 2.5093975 5.444172 -3.9437792 6.363329 7.9328384 0.091733366 3.9361567 0.60427827 -6.182653 4.8972282 4.8143735 -2.177053 2.2794995 0.09810275 -2.552919 5.5574703 -12.373357 -7.5310516 2.2479432 -13.059154 -7.723896 -0.27283165 -3.4878263 1.4373554 0.18551946 9.024858 10.583836 3.973318 -6.10977 2.2525015 2.9846203 4.5523114 0.24804172 -7.2119794 -6.270436 -1.4505216 -6.889622 -9.224289 1.9469073 -3.5131729 -6.8429995 3.5307214 0.67846864 -10.295869 -8.043412 8.143906 7.7514067 2.7864232 4.353199 -1.32547 4.6265945 7.498293 -9.301046 2.0748498 -2.6346893 -6.435128 -3.574966 -9.478638 0.29769933 -8.33902 -2.1296802 1.7916965 -0.66818947 5.215453 2.614222 2.0857098 -7.968607 1.5250143 13.120204 14.998541 -6.9289374 2.7650828 6.643393 -3.3556032 -5.5154195 -20.447575 -5.6381755 -9.938574 10.9027605 7.8808055 -8.795617 -4.429636 -1.3921654 10.099947 2.395104 5.780135 -3.5432894 21.486095 -7.9620056 -1.1786777 -18.038359 3.5612118 -0.8909459 4.0126147 9.841274	Mertansine is an organic heterotetracyclic compound and 19-membered macrocyclic lactam that is maytansine in which one of the hydrogens of the terminal N-acetyl group is replaced by a sulfanylmethyl group. It has a role as an antineoplastic agent and a tubulin modulator. It is an alpha-amino acid ester, a carbamate ester, an epoxide, an organic heterotetracyclic compound, an organochlorine compound, a thiol and a maytansinoid. It derives from a maytansine.
11184826	1.9885788 5.3172874 -2.566824 -1.026282 -2.8001652 -6.5644264 -8.32848 -1.1776729 -0.010314837 4.3688354 6.8294764 -6.4071255 -0.1435399 12.117058 5.0306797 1.6932992 7.46616 1.6596402 -6.5888066 5.638685 -3.484213 -2.1650035 -3.4907036 -3.14641 -1.4070455 0.009454712 -1.4168739 10.60621 -2.080378 -1.8909373 1.1449988 -1.68821 2.047417 4.4898577 2.2845058 0.6462037 0.2510184 2.9226584 -1.6690456 -2.9615808 -2.0311673 1.986325 4.7676835 -4.7417645 2.7581599 -4.7180934 4.5780096 -5.1809 -0.111660644 2.457313 5.350223 -3.9724073 3.0286515 1.4581524 -2.1477284 3.4782624 -3.0064402 -0.05119796 -3.163567 -1.7843565 1.9524764 -2.4192548 -5.3092656 4.903825 0.22577953 -4.3683906 0.08142542 2.3566308 -0.5948277 1.8055866 -0.120912716 0.45195314 -0.5064875 -0.01671128 2.1355267 -3.7987134 -2.8448257 9.343076 7.3196697 6.3753953 0.56818956 -3.9020188 -0.7950782 4.290539 2.076111 -5.1276593 0.08081406 -4.164722 10.788573 -5.1873226 0.7825671 -3.1144485 -1.655692 -0.68102074 -0.5768829 4.90519 -2.3936214 0.44689208 -4.9393787 -0.92969584 -1.4475819 -7.772379 -6.7777257 -1.0884781 4.7277446 2.6740763 -1.1461521 -7.401895 -1.3520834 4.1087546 -3.9085202 -1.6639875 0.017956376 0.21633475 9.089524 -3.0217502 0.13616912 -0.69428 3.399081 3.9729445 2.6383455 0.28673196 -3.8794765 0.29788294 8.117207 -7.680245 6.392668 4.743971 -2.9145167 4.836041 2.1926432 0.6971201 -8.466515 0.40709662 8.905236 4.5177994 1.9814811 1.3300495 2.1973987 6.169303 -3.7292361 -1.3212254 0.5561782 2.7033958 3.6874216 -3.1358619 -4.2499933 1.3786346 -2.1581056 1.991959 2.921602 -2.820408 -8.310101 0.9683906 -1.6063848 1.5416263 3.6889849 1.1150992 1.434592 -3.2597826 -3.5430574 -0.05475094 -5.1790104 -2.6692474 1.0222027 -3.9689105 7.876912 2.9644923 -4.2432103 -3.4879987 -1.2507942 1.8129954 4.023217 -1.6114346 2.1989193 -1.1501414 0.18140224 4.1849623 -4.0002894 4.4653287 2.333157 1.6756604 -6.7494516 -3.137255 4.8084846 -2.7583814 -5.0715227 4.1992717 -0.40139216 3.4789784 4.8688555 -0.4510672 2.8937175 -1.6608665 -3.5387576 1.6735868 5.2515163 -2.4738746 0.6138145 0.9675436 4.8555756 -4.604387 2.7449043 1.9432375 3.2620976 3.5201867 1.244587 -2.6913524 2.2919636 3.8275242 -0.82581127 3.562347 -0.2911561 -1.7611438 3.8014395 -0.22096431 -0.0026103333 0.30159706 -2.1348398 -0.9912403 6.4915934 -8.430829 -2.4557838 -2.692194 -3.3773332 -4.793176 3.462097 -2.6824124 1.2637705 -2.0140777 3.252299 5.448194 4.149835 -2.6694813 0.07200279 2.5383818 -1.1747197 1.3820832 -0.7919681 -4.508926 -1.1415346 -5.6451015 -5.567306 0.9787358 -3.6517904 -2.1323714 1.7940242 2.2048547 -2.416459 -1.3769432 2.8572109 5.041894 3.8441129 0.45649835 -2.179381 1.0157918 2.2978246 -3.5385919 1.3012228 -3.679418 -2.6164083 -2.1749845 -5.1903543 3.0031688 -7.6997995 -2.3637543 -1.3210886 -1.0921603 0.9476168 2.7020671 1.7869209 -2.4708529 -2.7856998 8.438108 7.614377 -4.2926025 1.6297356 2.9863403 -2.0921674 -3.9734757 -9.733885 -4.505731 -6.206812 4.4549828 4.080315 -4.9605126 -1.2509447 0.8300124 4.846212 0.57428676 -0.8801882 0.31251514 8.895077 -1.5013479 0.8065223 -4.3829727 2.4017556 -3.6734674 1.0617408 5.0005164	(4aS,10bR)-noroxomaritidine is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one carrying additional hydroxy and methoxy substituents at positions 8 and 9 respectively (the 4aS,10bR-diastereomer). It has a role as a plant metabolite. It is an aromatic ether, an isoquinoline alkaloid, an organic heterotetracyclic compound, a member of phenols, an enone, a cyclic ketone, a bridged compound and a tertiary amino compound. It is a conjugate base of a (4aS,10bR)-noroxomaritidine(1+). It is an enantiomer of a (4aR,10bS)-noroxomaritidine.
4971	1.6920007 12.4271755 -7.5127554 -7.1362224 -6.10544 -2.863657 -9.910868 6.975417 -1.3403203 3.3455412 5.7622657 -13.934322 8.313856 29.615017 5.271176 -9.912073 14.256048 -1.0464578 -16.366241 7.834781 -6.403187 -6.7954836 -1.46823 -14.468009 -8.622512 -0.8889382 1.4449252 16.066956 -9.410662 -5.691311 -5.227669 3.0289087 5.7841578 11.749851 5.9354606 11.874454 1.8096087 10.877393 -1.3479166 1.7924932 3.1072555 -1.3971033 0.2443294 -12.374828 -3.619664 -4.0211554 9.49194 -5.8309 4.058896 7.026787 8.57667 -1.9445044 6.838265 14.938611 1.7480451 0.8628038 -2.3878202 -7.5526485 -4.382232 1.4135644 -1.0666299 -4.031769 -5.647942 9.329852 -3.4671905 0.12982243 -2.700335 8.09205 2.7227437 -2.5466194 9.153864 4.659504 -11.478113 -6.223993 -4.420518 -2.3377318 -12.522508 14.763131 17.027096 16.933693 2.4348438 -8.827923 6.1123095 6.8716497 -1.8145695 0.70240545 -1.922544 -0.06960824 8.947456 -9.696066 -11.811721 0.34171253 4.680347 -0.56975317 0.29386222 4.5454664 1.5541196 1.2001528 -6.275405 5.122593 0.019664258 -17.643353 -15.541113 -7.3452606 1.0588138 2.4363284 3.8661764 -6.8584747 3.3867695 1.2049226 -4.3839464 -2.1730473 -13.817749 -7.455264 5.6723127 -8.372636 5.6962223 -2.5715532 4.420331 16.38746 11.753843 -1.8958926 -10.971052 -6.311032 12.42047 -15.289115 13.735114 1.830637 -3.1227732 5.38829 11.614396 -8.330646 -16.489576 -4.03438 19.183863 4.404779 -0.74310195 -2.7878635 17.414568 15.48678 -12.403706 -5.7660303 -6.111687 11.780656 12.743548 -13.673389 -5.5158753 3.6232522 -15.70072 5.871306 6.7598586 -3.3201702 -34.730923 4.4539857 -1.0444629 -3.7131388 7.304315 11.040531 8.307903 -15.623024 -5.1978946 7.6197433 -4.517474 -10.201939 8.567547 -3.8963919 7.788172 8.19478 3.2848911 1.398145 -5.2647552 -0.9153527 7.4757166 -4.4412956 2.2447634 -4.5748158 11.277235 3.7722356 1.4341333 3.6102414 11.833173 -4.133693 -6.0463734 -5.220613 12.4735775 -8.453679 -19.130327 8.49904 5.1412888 2.7233799 20.35476 6.4384665 -3.0741556 -5.21127 -5.869379 0.9820119 5.6722436 -6.7233205 3.348891 -3.9273727 -1.7271099 -10.405577 5.702834 5.0724735 -7.8979626 1.9908652 -1.1424471 -6.179014 14.067584 3.155128 -0.031853534 18.95913 6.790256 -0.50907713 13.598873 -1.3549979 0.5219296 2.8239393 2.3117325 -2.2505252 -0.5613445 -11.08212 -11.923517 2.1580687 -19.343534 0.27254474 11.437074 -9.713914 3.6680846 -8.4012785 0.34618023 8.914009 7.4995556 -15.820129 1.9360309 -0.39801067 8.407939 -0.37327236 5.77604 -0.059489675 5.9971957 -8.947197 -5.7990704 -4.8675833 -0.37303784 -5.5754666 6.4252496 3.608267 -2.8726459 3.1453059 7.6046667 6.45065 2.2719595 1.3955082 -3.502636 -0.38403374 14.081078 -8.23297 0.1833872 -15.258578 2.9728932 -8.990282 -13.90731 4.4332294 -16.680483 9.875772 2.7371638 -2.294174 -0.11653882 3.1405277 -3.7911558 3.8954072 9.071667 14.112091 8.035319 -6.680091 7.6894855 11.028379 1.3356339 -9.17456 -17.251131 -7.591754 -7.51585 6.830526 5.8112636 -6.9274836 0.22401546 -1.0626076 13.461776 -5.8856087 2.2267945 2.964896 15.422963 -5.4942355 2.2161517 -6.380101 3.033124 4.816643 0.976747 7.156541	Protoporphyrin is a cyclic tetrapyrrole that consists of porphyrin bearing four methyl substituents at positions 3, 8, 13 and 17, two vinyl substituents at positions 7 and 12 and two 2-carboxyethyl substituents at positions 2 and 18. The parent of the class of protoporphyrins. It has a role as a photosensitizing agent, a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a protoporphyrinate and a protoporphyrin(2-).
102571764	6.25305 10.102252 1.1887965 -7.533638 -2.0608644 -7.613428 -6.729592 4.2243776 -9.519004 6.3443427 10.572921 -7.8688455 3.8328576 2.8280263 1.1980871 -5.7245655 4.3555083 3.7646222 -13.291729 4.2312875 -4.9668293 -5.931021 -1.9651625 -9.897928 -6.2561216 5.223261 6.410981 10.975507 -5.889779 -7.457566 -1.2190502 -4.901379 -3.8871546 5.822734 13.08047 7.4081903 0.17178962 6.3350887 -1.1506267 5.7008557 0.79771554 -6.781849 0.037152685 0.4163254 -8.077298 4.2425346 -1.3480968 1.3512082 -2.951192 2.1787586 7.824097 5.4916735 4.98841 5.746505 1.1810391 -3.9541008 -0.7531543 0.60976285 1.6128225 -4.620135 0.87935764 -8.590393 0.25481486 9.128763 2.8705072 1.1027274 3.0591407 -1.0255766 4.1686444 -8.051664 6.180939 -0.40226007 -6.812378 0.9089063 -3.481588 2.5022602 -5.2994533 6.5465713 2.6650007 4.2902107 -5.158313 -0.239308 1.9711647 9.350676 1.6047223 -3.0476778 -2.4392416 -0.023184903 9.563361 -4.3149376 3.0247076 2.8953075 5.625103 -1.8484554 -1.3256208 2.6526942 -1.5285524 -0.03929743 -0.94165117 3.2391124 5.329949 0.7016297 -6.064408 -3.5573175 -5.4366193 5.9091945 -3.4000654 2.7572248 3.1356041 5.9275374 -5.904049 -0.6548 -10.502166 -4.353202 -0.25674802 -0.3665496 -6.4769497 6.7716565 6.0325313 9.639479 12.5351305 0.03326441 1.4421412 1.7536743 6.3021345 -14.738574 8.697028 11.204704 -4.4825606 5.8780904 9.739403 -4.4210687 -4.4596906 2.302614 7.437359 -6.1665006 1.8961308 -0.05954403 12.718996 1.7111485 -2.0552163 0.83303475 3.1861165 6.388298 8.591166 -13.865915 -3.415434 7.1403685 -5.1483345 -1.0125959 -1.6315483 -2.1160293 -9.555681 3.5246756 0.055788845 -1.8621992 0.1924316 8.770287 12.023373 -1.184956 -9.962213 7.3842616 0.47889462 -5.7187304 8.363411 -0.38086838 3.997066 8.586774 -2.8006155 4.9382796 -1.6662762 10.59325 -1.7825029 2.57423 -3.1096869 2.7429333 11.871133 4.428081 -5.758919 -8.043865 3.379838 1.7708457 -8.650589 -0.23775111 5.9848027 3.4767191 -5.1891036 -1.5530955 3.9947345 7.4231296 3.906452 11.75495 0.5544618 -3.378409 2.9855578 5.7009563 6.4236107 3.0021055 5.729286 1.1353118 1.031477 1.905657 1.1967993 0.20881398 2.7763991 -4.4391737 1.417994 -5.0257187 5.229043 -1.5904238 -1.1193193 2.234741 6.2711854 -7.045437 3.5613718 -3.431459 -0.51375395 -6.505693 5.317288 -3.5044165 -2.3639102 7.181896 -4.1812277 3.9900908 -14.290731 3.3215818 -7.0601716 0.40372542 -4.0962243 6.2310724 2.834421 2.3312259 0.2008999 -4.2322903 4.5783377 -3.5296416 6.0621324 -4.270127 -6.0234537 -7.6360393 -3.2108736 -1.8911675 1.8628471 -5.360068 2.771401 5.5304537 -3.7408643 -0.04394305 -4.7347865 7.8521137 7.7936993 2.4402223 0.2667871 3.3262076 1.9169909 -5.8034134 9.474273 -1.1202307 -8.001039 -4.687161 5.7253704 -5.511483 -3.0014832 -4.0809774 2.773314 4.91293 8.380799 -2.7605324 8.177753 -2.3539598 -3.2279103 -2.470694 0.83959216 2.0674713 1.1718241 10.138437 0.5652941 2.7077272 5.664253 -4.022066 -7.8229265 5.4049263 -3.9271615 2.8413465 8.214518 5.195744 0.44334128 -1.7709124 7.2247295 6.0609994 6.9814954 3.2470796 4.8960648 -2.261886 0.4492757 -3.2983127 0.47730073 2.215566 3.843797 2.1618	5(S),15(R)-DiHETE(1-) is an icosanoid anion that is the conjugate base of 5(S),15(R)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroxy fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5(S),15(R)-DiHETE.
86289261	5.3716702 10.870476 2.0599518 -6.0097904 -0.96181476 -8.550463 -5.0602927 4.3875895 -8.436086 9.287768 14.533953 -7.8936725 4.8213253 0.70736605 0.8851871 -3.8958952 6.6665382 7.2111974 -15.156078 4.4671082 -2.8738232 -4.607701 -1.8013792 -10.7224455 -7.431771 5.8114095 1.9190084 14.3506565 -7.3921323 -7.470131 -1.4442558 -5.36735 -2.8946362 5.519061 14.5146055 9.281997 -0.11748191 13.02246 -1.5914333 6.89538 -0.2861255 -7.398214 -2.4976737 -3.9660952 -11.518381 3.3807151 1.1785713 1.2551434 -3.8145807 4.6695614 10.900023 5.607669 8.57736 7.652409 5.619914 -7.0486717 -1.7317076 -0.15603925 -1.7490282 -5.6542115 0.16768348 -11.650403 0.7803637 15.875476 2.7435787 2.4635375 1.5226313 -0.6933213 7.7391424 -7.485003 4.113917 0.018442363 -7.79167 4.3115396 -0.70221424 3.7680075 -6.5503254 10.611015 4.6002192 3.8975394 -4.9338813 -1.169758 1.6410367 10.345687 1.1718414 -1.1761513 1.58866 2.0812716 14.678207 -10.062202 1.1587781 3.8460982 9.980237 -1.600369 -3.102581 -0.10015431 3.9464822 -1.0142894 4.8704715 4.415284 6.5781784 2.917543 -8.227072 -3.3101883 -10.841597 4.325235 -0.30285668 -1.4017248 6.1442657 11.152214 -6.4726057 0.42121932 -12.891362 -3.9632983 0.5430424 2.1665406 -7.5119543 7.082255 6.9002433 10.375593 16.123531 0.8253058 -2.0409813 0.5566838 9.456399 -21.38896 12.75174 16.017988 -3.91047 13.8859415 12.93191 -6.9256606 -7.1170416 6.741871 12.877499 -3.8590157 6.510266 1.4735091 15.959244 6.729997 -3.6491692 0.844345 0.81204945 5.566705 12.434815 -20.27055 -5.101055 14.110842 -10.536219 1.1294312 2.045354 -0.56126714 -12.47461 1.123215 -3.4030204 4.4348073 4.6328664 12.503099 18.731295 -4.605787 -14.769278 6.3948097 -5.8402357 -6.5687146 9.630898 -0.80800235 7.459941 11.375768 -7.3028092 6.5668635 3.529263 10.241305 1.7466902 3.4415505 -1.4136782 1.0347271 16.78453 5.016915 -7.495195 -6.5894923 0.7652953 2.9037964 -6.4445868 -0.17902175 10.13181 3.7308183 -2.5657604 -1.4074059 3.6753352 6.9000335 3.3913689 14.223949 2.7221 -3.2227898 1.982655 5.798403 8.184322 5.3309593 3.016181 2.0443451 -5.6379395 -0.1750488 5.122915 2.058451 5.350051 -4.0485888 0.4681607 -2.0183084 3.8403451 1.9961957 -4.252273 1.9971725 7.518328 -10.9705515 4.023457 -3.3078787 -1.3338526 -6.092513 10.590816 -3.8248477 -6.19385 11.055287 -7.9552093 5.760966 -18.820086 4.5767326 -8.597926 -0.5929461 -6.261047 4.6633835 6.2229037 3.319694 -3.2672555 -6.319551 1.4878161 0.8135709 13.390199 -4.4309673 -9.6894865 -6.6333895 -2.074003 -0.20219356 2.0344124 -2.1980405 1.9231935 3.4008665 -2.3135517 0.3076196 -2.837229 12.182105 9.945969 1.2183993 -1.7872787 0.24496305 3.6246395 -5.176002 8.981973 -5.9762177 -8.771678 -5.3699827 4.574123 -6.957901 -3.4270947 -5.071683 5.46739 0.8886347 6.546946 -5.865632 7.8247857 -5.2794604 -5.4128413 -0.8853686 2.6255465 0.34031036 1.932733 16.226519 -3.4784784 -3.5320523 8.091975 -3.7086875 -6.15149 4.0530453 -6.4256124 0.91651136 8.230981 5.9893622 4.0180006 -6.50411 8.240956 7.011163 7.217053 0.24302833 7.0745564 -1.8613732 5.6554866 -2.8724792 2.203263 2.756576 3.020331 5.161239	1-arachidonoylglycerone 3-phosphate is a 1-acylglycerone 3-phosphate in which the acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate acid of a 1-arachidonoylglycerone 3-phosphate(2-).
331783	-4.97596 7.76406 -2.037692 -3.0804064 -0.97623163 -11.85321 -8.40662 -0.5895858 -4.235497 4.7546926 10.512606 -9.623657 0.66406226 15.083833 9.344783 -1.2236525 7.1035533 -1.0177369 -18.357462 9.685724 -4.4104257 -8.086638 -0.7489039 -7.452997 -2.9054492 0.19772619 -2.8522453 12.842441 -0.6689515 -8.447714 2.534123 -2.3704658 3.490253 9.524853 3.832501 4.989075 -0.107508525 7.965537 -1.2098806 -2.7020063 -4.87075 7.4251623 3.883595 -10.294457 1.7984955 -9.141994 8.556665 -7.5265927 1.0844243 6.7601433 10.845484 -5.958234 7.6589866 2.979063 0.6006048 4.6148496 -6.815236 -3.1170092 -7.2694006 -2.0463095 -1.4536601 -1.6468098 -4.8445973 11.654761 -1.9890637 -2.7043881 1.589287 -0.021612585 -0.2445609 2.3491583 -2.2873378 2.7262452 -4.9704585 4.4185996 -0.8144258 -3.5151947 -9.24889 13.671245 9.311354 10.963781 1.3813882 -5.4279637 0.07588315 1.5789429 1.2069417 -4.969691 1.5635991 -6.1617665 14.5557575 -3.1763275 -2.0797813 -6.9179883 -0.7184057 1.3228842 1.950327 3.8756845 2.231147 1.7160398 -3.7125301 -2.6459148 -1.3449205 -10.731988 -9.09764 -2.6152225 7.188205 7.11865 0.54814 -13.555957 0.82181025 5.205993 -6.933279 -4.0568175 -6.729642 -4.8511105 12.529185 -5.556909 4.1583266 2.8007152 0.8915482 6.442395 3.809677 0.3050629 -6.0038767 -0.53224576 13.530338 -16.636496 10.750497 7.6595693 -4.742556 5.312001 5.948039 0.78479767 -15.15287 5.972442 14.0061245 8.368991 -1.5328742 -4.7062163 4.514599 9.232452 -6.2844825 0.49023828 -3.9026437 2.1047363 13.805807 -10.760774 -3.3399403 1.4864322 -9.087518 3.3905306 10.726003 -5.6988235 -18.288507 5.93022 -1.8683839 1.8710809 7.739701 -1.3456496 4.955594 -12.972405 -6.8294587 -0.35951704 -5.639204 -3.2082317 7.5557365 -3.6231546 19.146944 11.010039 -9.487518 -5.2896514 2.8417258 3.8063433 9.008631 -0.38816324 4.455955 -7.3559966 6.5559607 4.5178466 -10.544083 1.7696362 5.411686 0.91448164 -12.561301 -3.0446188 6.271419 -2.3485606 -12.363009 5.7482142 -2.084259 0.6545383 7.677837 -3.9967904 2.150231 -2.0739412 -2.7686481 -3.709993 8.777073 -2.898459 0.06391676 2.0927505 4.709916 -9.219977 3.4537754 5.682799 3.526207 0.8564683 0.4707559 -0.3441128 7.083841 7.047823 -3.1682143 8.177338 1.602035 -4.4477825 8.019051 3.1218305 -3.2813804 7.735494 0.04455024 -2.6683185 6.0262785 -14.275567 -8.1443405 -1.4828024 -8.964509 -3.883925 8.652121 -1.9237376 2.6716657 -3.3819673 6.515083 14.348832 2.6219473 -3.9815102 -3.3307202 2.1932454 -5.629822 0.22163194 -3.3165464 -4.8348765 -0.46056914 -3.6427653 -5.754314 1.050156 -3.5428724 -4.7103457 3.656928 -0.38472396 -6.9163966 -0.20808467 1.6387056 6.623908 5.511121 1.42028 -4.61587 2.1495113 3.9318728 -7.198477 1.4702011 -5.5862417 -5.5012836 -5.124819 -7.38105 4.636548 -8.953211 -1.5066057 -2.45997 1.0519001 1.1606311 5.9169664 3.2857807 -7.8024187 1.0691049 13.791117 16.70552 -6.691088 3.942182 9.574525 2.4422796 -2.3222406 -16.977432 -11.692383 -10.559114 12.354332 5.9866633 -6.357979 5.476366 -1.8961425 10.2282 1.0181404 2.5749676 -0.46368995 16.398582 -3.1756272 1.6988252 -10.827204 3.1308048 -1.037851 5.3801355 9.98593	Rocaglamide is an organic heterotricyclic compound that is 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan substituted by hydroxy groups at positions 1 and 8b, methoxy groups at positions 6 and 8, a 4-methoxyphenyl group at position 3a, a phenyl group at position 3 and a N,N-dimethylcarbamoyl group at position 1. Isolated from Aglaia odorata and Aglaia duperreana, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and an antileishmanial agent. It is an organic heterotricyclic compound, a monomethoxybenzene and a monocarboxylic acid amide.
92136136	7.3879137 20.727966 2.939977 -2.3886683 5.2748356 -28.44677 -7.6102905 14.526837 13.894474 11.486002 10.296967 -15.978798 -7.3354907 15.390787 6.7743087 -7.6525764 4.641874 -3.6309438 -31.003593 13.919528 -16.055227 -15.747351 -22.561306 -7.201102 -15.480383 2.879883 -3.7598264 12.370647 -3.0865831 -13.781082 0.72714525 0.21583235 4.208055 8.482447 21.102737 0.18699817 1.7712705 13.986752 2.189888 -2.534844 -16.115665 6.050465 -1.9513742 -5.5792184 -10.869826 0.98463625 6.0614266 -1.0279971 -3.8729346 7.184229 20.554403 -8.168858 11.898609 6.494383 16.933231 -5.273316 -3.8919446 -4.245638 -13.640082 -8.125954 6.581257 -9.480532 3.0890193 7.95303 -6.111268 1.9126651 4.494726 5.3917074 2.1836405 -0.99651 2.2615712 5.4104056 -16.927198 4.1710143 -1.5168617 -0.5854653 -18.33225 11.482553 3.771763 8.12939 -5.68302 -11.496688 -1.3647417 4.7759314 -0.24693805 -1.8395094 16.345144 6.1783376 11.751024 -9.390466 -4.557954 -2.4688716 3.8578613 -1.4628994 -9.925036 -1.317104 13.001822 -2.966439 1.3934307 -2.573444 8.854334 3.117031 -17.031292 0.34046924 5.297075 -3.2396705 7.2708163 -5.3033233 4.881101 14.043141 -11.659986 -0.4964422 -3.290395 -2.0151713 23.958832 -2.349321 -0.091005005 -1.9623947 19.082 9.39264 17.922953 -3.4755752 -27.284075 0.63562804 11.109077 -22.099195 28.025608 13.506218 -4.0437617 15.599243 7.965684 4.914544 -17.205166 17.900986 29.33825 6.016913 13.163761 -1.245081 19.68168 17.804834 2.3646383 -4.332554 3.5931747 10.202944 25.793583 -11.487381 -4.002733 26.53186 -19.47464 2.8165636 17.445646 2.0848358 -24.347382 -3.5834956 -2.4647374 7.3234024 20.855219 17.203289 17.855303 -7.3277483 -12.269608 0.7431327 -20.181261 -5.465197 7.3550096 -14.937977 33.287865 8.205447 -15.245291 -3.8296666 7.919044 6.562051 15.389508 -8.350623 1.8235594 -4.243097 13.778776 5.93647 9.729894 2.5541477 -5.0951324 2.7420816 -6.9924407 -9.57194 8.879312 -6.3596883 -1.3022951 -5.8551226 1.1089555 -5.1785207 16.365185 6.9345994 1.6184713 2.0202518 -9.731022 5.2517567 1.1249862 -6.9296694 -4.833893 -0.38772863 -5.396396 -11.490308 9.510148 18.346102 8.949962 5.8537407 3.103276 -5.8422303 12.117051 16.026966 2.8743954 2.140684 -5.3152103 6.429352 -5.282537 10.479843 2.0956078 7.2821884 9.370473 -5.502971 -2.8983226 -18.497778 -6.9532957 4.680438 -9.324455 -14.317866 -5.7085013 -7.482731 4.580113 -5.0947876 -1.2368236 11.240967 1.6062546 -1.7860334 -1.1813766 1.6135046 17.094992 -5.0486913 -4.133319 -6.648205 2.1619885 -7.1685877 -6.6068444 -3.1652248 10.332139 -2.9786437 2.457516 -4.7974186 -0.6364874 -6.524225 8.884317 7.1084003 4.4086003 1.9043435 3.7243419 15.247005 -1.3973328 -21.4124 -5.901791 -3.5002162 -6.2735023 -5.343571 -0.49546242 0.04499112 3.3749344 -6.471896 1.8451567 5.282304 3.0462184 -0.3444688 0.74844885 8.237011 10.780361 -4.2792106 21.886168 6.2414203 5.6222014 -12.482218 -0.13193363 6.3882217 6.7783594 -11.8171625 -6.5231023 -1.123402 7.994051 -15.830183 -1.8922349 -10.39681 4.1817703 -5.51581 8.0055685 -1.3400354 14.425909 -6.507874 5.8939667 -12.773033 -5.695104 3.832939 3.0286522 8.93312	2-hydro-beta-NADP(4-) is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydro-beta-NADP; major species at pH 7.3. It is a conjugate base of a 2-hydro-beta-NADP.
52937070	0.034261614 4.242573 -0.29578614 -3.381402 -2.58072 -6.9149494 -3.2396147 0.18797615 3.1140099 2.8915179 5.909377 -6.924983 -2.2734497 9.76039 4.080403 -0.6426773 8.681989 -0.9870308 -11.514596 3.946775 -2.239212 -9.8672905 -2.8309243 -1.7715834 -2.7467833 0.8240458 0.11768223 9.202375 -1.0294344 -4.1265473 0.550312 -1.5627334 2.4658022 5.2386026 5.373678 2.487935 -1.2247108 4.8016615 -0.866096 -1.4010983 -4.4067225 1.5311977 4.265997 -6.0606546 0.24276476 -1.9374206 3.5517123 -0.9632144 0.28697193 6.3357396 4.706485 -2.4021258 3.901509 1.963796 0.8013637 6.1297984 -4.8748746 2.1906166 -1.9631108 -1.8809398 2.2883594 -4.8290987 -2.1693392 6.1349807 -2.1328583 -2.7241998 2.84093 4.609363 -1.5403937 0.34625658 -0.8556399 0.03293911 -3.2446074 0.64636004 1.0083455 -4.2525034 -3.7892096 9.871693 4.828453 5.4353 -0.38681176 -3.2553318 -0.5402309 3.5799854 1.9251348 -3.6884103 3.2185063 -2.9183123 9.21608 -3.8871002 1.432062 -3.0509696 -2.0782316 -1.056535 0.046023443 2.9316971 1.7027119 3.4156642 -5.114903 -0.3551576 2.498184 -7.09318 -8.511425 -0.511074 6.9173393 2.906502 -1.6850832 -3.1101732 -0.7487817 3.0359588 -5.188627 1.2289073 2.8397458 -2.1661952 8.570803 -4.5010514 -0.010597067 -1.8050119 3.7695985 7.354984 3.2971838 1.2245361 -6.154925 -0.85222006 5.978671 -8.141968 6.1471257 4.379736 -4.8274484 4.852459 0.78322667 2.1152413 -8.2837515 1.6184767 12.050937 5.5853906 2.4089565 -0.3759557 7.554108 7.7099576 -4.7237163 -0.9457784 -0.89517343 2.4726796 6.4204717 -5.875291 -5.7408323 3.3921096 -6.2540092 0.12715624 3.7453694 -1.491289 -10.746999 2.9596233 -0.5301221 1.8190697 7.000716 3.1064956 3.1341898 -5.082081 -4.1489787 1.165431 -2.8260467 -3.5429854 0.67570794 -2.0336752 12.959459 2.3502502 -4.6524143 -4.3988285 0.3153917 5.0411396 4.7865677 -2.6495872 -2.0092435 -1.5675745 2.9884565 3.7756026 -2.6477053 3.6123686 -1.5425979 -0.37569052 -9.1963 -1.8968385 3.2596173 -1.552091 -4.404298 2.7896476 1.504687 1.6658219 5.6420574 2.0518208 1.1687484 -1.1358434 -0.44732213 0.8702374 5.7927656 -1.5018598 0.21662387 1.0606395 1.833947 -3.1654215 1.9777921 5.8770795 1.6329594 1.0457485 1.8512584 -1.9602443 3.6911843 4.4248943 0.4273442 4.0891156 -2.2697654 -4.855943 2.4577212 0.7875159 -1.4421469 2.6728113 0.3869654 -0.73888624 2.802844 -6.773179 -3.1385736 0.9982996 -1.859798 -5.2197914 1.4964186 -1.3570669 2.008974 -1.1273035 2.6025262 4.326133 3.524229 -1.1794133 -2.3277562 0.33225772 0.76754797 0.73036927 -2.7466588 -5.374062 -2.643556 -3.7981994 -6.4003296 1.695851 0.20156428 -2.6803021 0.40671036 1.4829503 -2.7287097 -3.1541266 2.6087818 4.028999 -0.79063976 3.18937 -0.96268356 2.5235493 3.0975752 -3.9374795 0.7438995 -2.1888492 -3.6769428 -4.527136 -3.2511098 2.3869576 -4.140259 -1.9945412 2.355224 0.09725302 2.22327 -0.13258421 2.3529441 -2.2883692 -2.2214541 8.052362 8.887132 1.109318 0.96623576 3.6767037 0.07445542 -2.0051026 -8.774603 -4.767823 -2.4091432 4.287228 4.063408 -6.0395246 -4.601644 0.19770718 8.607811 3.5130224 1.6013134 -1.974918 11.543303 0.55297685 -0.22210601 -8.885576 3.5522807 -2.5014863 4.3465924 6.531216	Microdiplodiasol is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4, 8 and 9a, a hydroxymethyl group at position 6 and a methyl group at position 4a. Isolated from the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a member of xanthones, a member of phenols, a member of benzyl alcohols, a secondary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
25164096	0.5660517 4.238462 -2.2365162 -3.595598 -2.76738 -4.871233 -5.6516657 5.1054153 0.4602874 4.0458965 8.464768 -10.003373 -1.6515768 9.508481 3.3643985 -3.260849 8.642533 1.0283444 -12.148646 4.087215 -3.9525418 -7.1721883 -2.251934 -5.4688425 -1.0837584 0.9719117 -1.1723578 9.714387 -4.4857783 -9.024013 0.22734216 -3.7103417 1.3282808 7.3837814 4.1056514 4.0538416 -0.5222728 7.3099523 -0.8168187 1.5867534 -3.9504936 3.1280627 3.1947718 -7.6462364 -2.3412693 -0.78286153 3.9024203 -1.3327152 1.0027945 5.3009286 6.850678 -2.2204478 4.6972604 5.3103766 0.46877533 1.4289063 -3.5351326 -2.3413923 -3.171346 -0.94352865 0.3691809 -4.132432 -1.8755301 7.9963365 -2.3647265 -0.66382587 3.0946383 3.7948585 1.7522609 1.4552188 0.6769874 -1.0040904 -5.215317 0.91348904 -1.4350945 -3.8381822 -5.7451153 9.877586 7.8557715 8.30273 -1.7714862 -3.9643958 0.6749294 6.001273 1.8424069 -2.1589766 -0.5331811 -0.4672753 11.273791 -5.4296327 -0.9779654 -0.45236826 -0.7097435 1.054919 -0.1335016 2.7054536 2.4180865 0.89918727 -2.06397 0.34479207 -0.9254729 -6.979431 -6.225874 -0.45620567 0.4238268 3.2475085 -0.19345416 -6.6999564 -0.29574853 5.9264793 -5.193269 1.2005364 -4.3548126 -2.4625478 5.950286 -3.1069407 0.4639973 1.3990936 3.6473372 9.259109 4.715524 0.63911533 -4.7123117 -2.2944863 7.408041 -10.288655 9.361991 6.5641804 -1.1456385 6.080826 5.853544 -0.66257876 -9.56951 4.940946 11.039591 4.7329893 0.52184933 0.09353326 8.764566 9.871733 -4.5434384 -1.1824045 -2.1857896 4.267075 9.579321 -8.96312 -5.855731 6.1983647 -7.1256704 0.7156095 4.215607 -2.2238903 -12.014518 1.9361349 -1.7122018 -0.3904198 6.454201 4.5348864 6.9606004 -6.9334965 -7.006761 0.5676015 -6.257793 -3.7799802 4.415339 -3.4550762 11.970991 7.173953 -8.467661 -1.58532 3.5498345 5.4229712 4.665137 0.66163063 -0.6540642 -2.431093 6.375335 5.7636743 -4.988606 -0.6607787 3.3187208 -0.5636289 -8.308506 -0.8602416 4.3232765 0.29764074 -8.168794 5.829874 0.05360199 2.4530709 7.736437 3.2338924 0.42744195 -0.9588336 -1.4848949 -2.4365091 3.7550936 0.68161285 0.2687021 0.55654305 -1.0970904 -4.169545 0.7833459 6.5294404 -1.8814999 0.89313704 2.0319405 -1.5297782 4.3402133 4.151092 -1.8156977 4.2070804 2.0850692 -3.1205716 5.6196475 1.3749034 -2.3638327 0.2048245 0.1123657 -0.5638661 1.8853346 -4.218805 -8.728766 -1.1330975 -9.334552 -0.6702414 2.9691405 -0.21647286 0.96899456 -1.7164431 3.946618 7.9594107 0.62278646 -5.2755184 -2.397513 1.6217933 4.1142054 0.97102034 -2.4247587 -4.1651554 0.5421641 -4.722777 -5.51295 1.8411305 -1.1536986 -3.4657395 6.392782 2.678722 -5.902134 -0.43579254 6.5538464 4.5688562 2.6363144 -0.8476538 -3.256336 0.18926492 6.0688148 -4.1407146 0.028362677 -8.222415 0.048965685 -4.3878107 -6.1439037 1.7138852 -5.562633 -0.26203477 -0.460146 -1.5142452 4.222506 1.1453189 2.355451 -4.7104406 2.5174003 10.575244 9.368613 -0.91409445 -0.3293153 2.9665782 -0.7304783 -3.0786057 -11.217515 -4.054361 -2.402753 4.7854285 5.255035 -2.2551615 0.23284133 -1.7742116 8.220369 2.9535258 5.5084634 -0.36756295 10.717379 -2.3668747 2.258107 -7.690766 2.347677 -1.491387 2.3659904 6.601996	ATTO 425-2 is a member of 7-aminocoumarins, a dicarboxylic acid monoester, an ethyl ester and an organic heterotricyclic compound. It has a role as a fluorochrome.
9840816	1.1876128 6.5560117 -2.8032637 -1.9676335 -0.8577315 -8.338314 -5.3517523 2.2921746 0.045974046 6.76503 -0.46828303 -5.6155577 -4.0348725 6.811148 2.7498777 0.73666054 2.8938682 -0.6330775 -12.271147 5.8107944 -7.062106 -11.257053 -3.650699 -4.6033044 -3.894737 3.719655 1.7848393 8.354036 -0.99999493 -6.536315 0.9676053 -3.9383411 -2.173869 5.5469694 8.160093 2.0289588 -1.5068021 7.2878475 -4.7575107 1.4282538 -4.690544 2.1550584 3.8935127 -1.2972794 -4.47494 -3.2564454 -0.06915417 1.0461138 0.40129545 9.291062 5.46472 -1.1568589 7.1600146 -0.37638742 5.021992 0.19765675 0.2592524 3.0197096 -1.7944006 -1.9535346 4.7831416 -7.337595 2.354106 8.314166 -0.91824853 -2.4930546 2.9319894 4.2707834 1.0572436 -3.5484984 -0.110807866 5.5459223 -7.7580633 1.8199342 0.2628066 -2.5499861 -4.5652514 6.461585 3.4414768 5.63172 -5.64358 -1.7765324 2.656323 4.108889 3.3074636 -6.1991587 5.2510433 -0.8016852 9.423497 -3.225278 -0.1380342 1.5872139 1.5586811 -0.20047191 -1.020066 3.2038512 -1.2844898 0.589858 -1.9334202 -3.2022817 2.9260657 -2.8260715 -7.511659 -3.7899747 5.541591 1.2052834 -3.963058 -0.8912285 -2.179776 4.878603 -5.0000763 -1.8577645 -3.464917 -0.79827464 5.4421873 -4.153198 1.1607935 4.3871636 4.6053257 3.6795685 4.616222 1.1813034 -5.586025 -1.5533547 4.333531 -9.191743 9.919173 6.778972 -6.976755 4.086647 7.7283106 2.1700854 -8.029943 4.61713 9.47877 -0.32129413 0.8273774 1.9160016 8.285031 4.9006233 -4.234359 -1.7532134 -2.3674018 4.0010524 8.456015 -6.3317914 -2.5415945 5.1928883 -6.986557 2.812878 2.9608393 -1.9272401 -10.870355 2.6285396 -1.2300622 -0.019101806 9.649925 6.4638395 8.048628 -3.590395 -9.513185 1.4200982 -3.2609148 -3.6814413 1.908722 -2.084621 10.518672 4.078454 -7.2867723 0.87152004 1.3780206 7.787413 2.783018 1.2640374 -1.2894384 -1.0567077 6.2362714 7.5684705 -3.2061982 -3.924228 1.5954301 1.2638837 -7.5746846 -1.108757 4.5810933 -1.8193198 -5.978983 1.045127 4.1453824 4.920208 5.315749 7.257083 -0.8491672 -0.03361871 0.40953037 2.4827702 3.909945 2.9817524 2.1930823 3.1245868 -0.09301421 -3.7325594 2.6612742 5.8037386 3.078951 -0.5090159 1.0069182 -3.1236434 3.0758955 3.6228354 3.2194571 2.3499541 0.052338652 -4.212672 -1.2011262 2.0025973 -3.1648693 -2.444909 1.8966634 -7.3849983 -0.22510096 -1.5176791 -0.79438806 4.4618745 -9.268663 -4.155599 -5.906868 3.2468846 -1.119198 2.5258458 3.9026575 3.3612623 1.9374629 -4.0346417 1.6430383 -0.16111502 7.797287 0.055399492 -5.6122484 -6.177835 -2.7578275 -1.2874733 -1.7287655 -0.14884663 4.8534226 -0.99413574 -2.0768309 -0.60201377 -4.0513215 -4.1103663 6.0639033 4.137472 -3.403384 5.101404 1.7766662 0.5413008 7.7837944 -5.6797523 -2.8014557 1.207132 -2.6053023 -3.2043314 -2.7758148 -2.4425526 -2.4291747 0.55735004 2.9044554 -4.526361 4.737133 -0.45295927 -0.35142282 -0.8994141 -2.3607566 -0.063651875 6.678889 1.7332537 -0.78123385 -3.0639956 0.9618848 -2.0022557 -5.7386837 -1.0898873 2.0145373 2.8728669 5.359835 -5.425927 -3.841468 -0.26713786 5.798425 1.3903124 -0.14494488 -3.0870893 10.597085 -3.4535694 -2.6123674 -11.768484 3.0823143 -1.8869442 1.5445685 6.7735596	Monacolin J acid is a polyketide obtained by hydrolysis of the pyranone ring of monacolin J. It has a role as a fungal metabolite. It is a polyketide, a hydroxy monocarboxylic acid and a member of hexahydronaphthalenes. It derives from a monacolin J. It is a conjugate acid of a monacolin J carboxylate.
134692073	-2.2133396 20.696064 9.610465 -12.342468 -1.5182753 -39.997616 -1.8683006 3.9679246 10.391561 11.630542 10.5939865 -15.991156 -13.126028 5.0729637 6.2241187 -6.974089 9.565532 -9.0872 -50.749004 20.79573 -17.341917 -34.058735 -20.057093 -22.66307 -16.848284 11.919061 9.61215 20.678347 -4.3801055 -19.64849 7.204851 -13.536283 1.1366974 23.582546 35.32377 10.064332 -13.351603 31.202494 -0.4831964 8.599171 -20.482079 -0.46759674 -0.42055702 -1.9288052 -16.866716 0.08578698 -4.121588 17.242962 -6.8474298 41.699223 22.575142 -0.11023304 23.449823 11.03363 28.836731 -4.163743 -1.5326884 20.563904 -5.5907464 -9.763181 8.690416 -25.287209 7.3858857 26.924889 -7.008881 -0.0067685023 12.498413 3.4710617 3.1283562 -13.823826 1.4606018 7.655383 -26.413033 10.098626 -3.8669786 -8.2448015 -30.361158 24.287891 2.2308977 8.718378 -25.90929 -15.392135 -7.5500846 15.162655 14.17099 -8.907505 17.32278 8.977464 29.648516 -9.857804 1.5048592 4.3676205 4.2642646 7.3352823 -2.6882682 -1.6679424 15.676357 4.186206 0.8003056 0.19099167 23.787914 1.9132212 -29.332165 -5.624335 6.881883 9.108749 -6.1822906 5.6760445 4.5032687 20.867542 -18.901688 10.381264 -5.8693476 -5.648082 27.347599 -17.059608 -12.540534 16.71356 24.347755 23.923578 25.296799 10.677234 -25.48509 -6.2280245 19.908308 -46.651665 35.479202 30.128843 -20.186224 21.746754 12.2380295 5.11333 -31.153994 33.747566 44.741093 0.88267064 9.149358 -3.3491447 47.279446 22.61582 -19.211573 -0.9316392 6.696452 16.019659 48.66732 -35.454105 -17.70007 39.18893 -28.498714 3.8740153 12.948771 8.634547 -27.142801 11.698058 -1.145255 11.413311 37.438217 30.073936 49.525703 -10.44227 -43.04226 1.8506745 -21.636396 -10.059555 16.942097 -4.440379 53.93515 20.766022 -26.193186 8.87213 16.195168 29.759848 14.268868 -4.537648 -10.3936405 0.6591708 44.46902 33.570354 -20.390642 -20.240276 -15.624375 3.3862278 -24.907663 7.350899 11.862478 1.9496896 0.62520254 -10.62691 14.298136 9.41699 17.028677 23.886566 3.7559788 6.315143 3.4158487 14.53567 9.875849 9.719709 10.971037 4.1489635 -4.738356 -1.1394504 13.533475 26.505234 11.596334 -9.212113 0.04398366 -0.98721373 1.5994924 13.435168 2.8233547 -5.3875957 -6.3384314 -14.582471 -5.0896606 15.110704 -12.422766 -4.484314 19.236359 -11.682536 -5.3721695 8.873362 -8.568522 23.674522 -30.119678 -11.405542 -22.20919 10.697699 -3.3769703 19.956175 1.3078356 6.9188156 -2.928773 -5.0042186 1.9955634 0.109455526 27.010218 0.11879781 -32.1241 -14.581885 -2.954342 -3.3733344 3.2641425 -8.760731 20.140274 5.4347806 1.6587327 -13.721837 -11.1729555 6.9667273 16.160633 6.3714848 -10.211277 13.628083 11.413225 6.8614717 10.305041 -28.911858 -16.437172 1.5718975 -7.2427263 -18.641048 2.1849408 -6.8335667 9.744896 -6.302724 15.063449 4.8023005 28.392527 -11.805094 -1.6939806 -1.9114414 0.13552839 5.3093176 28.77883 35.888 -8.410456 -13.86311 18.566204 7.5103855 -6.7104287 -0.3238603 2.869915 1.9558418 28.738289 -9.675426 -9.843094 -5.0983753 28.40052 10.459944 22.483435 -11.690664 40.480377 -8.012808 8.569528 -37.27853 -2.1876178 -6.42031 20.414001 13.38508	Ganglioside GM2 (5:0) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is pentanoyl. A synthetic modification of the natural ganglioside GM2.
656516	-3.3154316 8.875004 3.793049 -0.44355068 1.269773 -19.795135 -3.4293094 -1.2598279 7.9689355 3.1969588 0.5481031 -5.5530653 -7.4407725 8.282939 3.917369 -2.48219 4.965653 -5.402521 -25.332405 11.420582 -5.034026 -10.6650305 -8.201852 -7.157163 -8.874733 1.3883915 0.30779183 7.4099283 1.6282939 -7.3724623 1.1931595 -2.0571778 3.2973447 7.97488 15.783375 0.3837929 -1.835865 8.765887 2.1277192 -1.4680284 -11.411337 3.4887655 -1.0300065 -0.09911772 -4.993084 -2.0252385 2.4173849 3.7154412 -1.3941108 16.861145 10.345211 -0.9581297 7.75186 -0.034887318 9.196404 -0.6880658 -3.2189975 5.339672 -4.1283603 -1.8422728 0.71479297 -6.5721974 0.7372088 6.6952424 -4.1505637 1.8251053 2.1319196 2.2304635 -1.836909 -5.3028097 0.38331965 7.836174 -8.123364 4.7378025 -2.4936788 -3.7971032 -14.397678 12.062113 -0.926499 5.860129 -5.531458 -6.6358895 -3.4664009 3.9998865 1.0837628 -3.5281293 9.804501 1.055652 9.738554 -2.4775946 -1.7496384 -6.931741 -0.8535796 3.0194743 -0.083390936 -4.195954 6.666727 2.350814 -3.3580842 -2.1356254 8.124646 0.13123116 -11.505855 -1.6155305 7.4880753 5.2249207 0.900899 1.0597457 1.3905628 3.6168914 -5.584085 1.2969775 2.1647534 -3.9783888 14.331695 -8.9723015 -2.5108714 5.257483 8.604902 7.178938 8.586281 0.41956386 -11.957515 -3.6102886 7.1046033 -19.018688 14.438634 8.981433 -10.200272 6.026671 1.542141 2.288686 -11.470341 12.527279 19.92703 4.515954 2.6977077 -5.622402 10.470059 11.136666 -7.3695164 1.5085906 5.849208 3.9999387 23.805834 -8.256243 -8.123148 13.638583 -13.351019 2.417037 12.3180485 -0.4871183 -11.249611 4.9106846 0.099868 7.239048 13.648511 7.8603373 14.416262 -6.3749685 -13.81233 0.6533611 -6.3356028 -1.6085315 5.5963902 -3.2542486 29.096024 7.7044206 -6.92539 -2.0506341 4.6314273 7.992985 9.934427 -4.1742654 0.3929454 -1.4913273 13.352596 6.75657 -6.679997 -2.1842623 -5.418294 2.0150087 -9.048758 -0.8896265 3.3390036 -1.4543844 -0.39547974 -6.734353 1.946532 -1.2519428 9.870153 3.3445048 0.26394895 2.5728679 -1.711721 4.847913 3.0790033 2.3030925 2.8357666 1.118515 1.5815593 -3.49339 5.9334335 10.968728 6.242607 -1.9410304 -2.878368 -1.2000095 2.40025 6.661678 1.9343946 1.2382497 -7.39237 -2.4792879 -2.4677563 8.285547 -4.1920776 4.2314997 5.63154 -6.629301 -0.31709188 -4.9475746 -1.9305307 4.8764186 -6.4275894 -6.4054675 -6.6601562 0.49754533 4.1363754 4.147181 1.9448093 7.5486355 3.1146705 2.3443475 -3.9178264 0.44313163 7.9892044 0.61637527 -11.578064 -5.7161374 -2.5809164 -5.6012697 -2.2206488 -1.6517541 7.3514323 1.4994156 1.2692631 -7.415349 -5.3929567 -0.049268007 2.3445845 6.066107 -1.5343533 4.113555 4.954605 8.651392 1.8041203 -15.306217 -4.9586525 1.4073846 -8.147402 -4.321846 0.43291676 -0.8182384 0.8800204 -5.5341573 6.675685 4.232799 7.398875 -0.56719196 1.5520332 -0.68062097 0.8959874 5.417078 18.634377 11.622127 1.0729194 -2.0166085 5.026654 4.132531 -2.2818723 -8.221492 -3.8844347 2.572839 9.50405 -6.074924 -3.6564074 -5.7029195 10.960181 3.419095 4.3851547 -2.3096738 17.399305 -2.925065 4.838208 -13.719669 -2.0500207 -1.7960652 7.7830667 5.5469503	(R)-amygdalin is an amygdalin in which the stereocentre on the cyanohydrin function has R-configuration. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It derives from a (R)-mandelonitrile.
10007022	-0.042232662 9.421104 0.4314196 -2.820117 -0.29825157 -19.230307 -5.3854327 2.4433372 5.4335527 6.71131 7.1751165 -8.771466 -2.9174347 11.466729 6.0519996 -0.52817994 8.012444 -2.3227744 -23.889862 10.80961 -6.445085 -14.250372 -7.4302177 -8.658705 -8.087064 2.3150501 3.5632815 13.637093 -1.4235036 -7.2689 1.6371741 -4.156906 3.2351274 8.220898 15.549016 1.2624005 -0.9318239 9.355494 -0.76070833 -1.2204634 -9.3199005 4.6095843 0.8644588 -3.3662233 -2.2214725 -4.837604 3.6768916 1.5378835 0.56004 16.360455 9.76492 -2.6230426 8.117022 1.4197174 8.305951 0.45141146 -6.777656 4.232229 -3.0716503 -0.85258764 1.5096172 -5.3499813 -2.5838542 8.367235 -4.250603 -1.2958419 4.86176 5.406397 2.3192074 -6.1093354 1.5299441 3.4757457 -8.361386 4.507455 0.098991916 -6.8931556 -16.210968 15.949974 3.6174734 7.7968774 -5.299672 -6.5976524 -1.1471156 3.0436938 3.479049 -4.205501 4.6194773 -1.2126557 13.456599 -7.235992 -1.0304669 -2.7776437 1.5541273 2.220152 -2.567036 -2.2180765 6.6066093 1.2233286 -3.940567 -3.7545 7.0940638 -5.3933153 -14.242611 -1.7128962 8.294745 5.3128505 -0.6096473 -4.6820593 1.2019204 3.773938 -6.3490233 0.9558956 -0.7771579 -4.214777 14.805258 -8.643149 -2.636453 4.4334154 9.23786 8.611019 9.212771 0.6591814 -10.456787 -4.545196 10.003431 -20.251904 15.848194 9.014259 -10.428766 8.822512 3.050545 1.6938531 -13.080329 9.131517 20.87157 6.9446044 4.9812965 -2.4312127 12.035099 14.450477 -5.092612 0.98241085 0.9365791 4.870378 19.174696 -10.547795 -7.233714 12.837841 -12.355217 1.9804957 10.533974 0.068166286 -15.801463 3.6786256 -1.7630272 4.6765327 15.277417 7.865984 13.87567 -8.70231 -16.471842 1.9820447 -5.5799828 -3.4194245 6.8596153 -3.0743332 25.517561 10.659695 -10.358141 -3.1221268 4.547445 10.483389 8.808388 -0.60058546 -2.5997176 -0.9471019 10.562605 9.266932 -4.2573557 3.1341763 -3.409706 0.5128772 -14.522678 -3.140075 3.7599952 -4.424398 -1.285906 -4.0514903 0.9104373 0.20420596 8.624522 5.346933 3.363431 4.0992355 -1.1623253 6.66794 7.187219 0.14847586 2.5245957 3.6441824 0.63790554 -6.169652 5.7282867 12.238626 4.20594 -1.3313732 -1.4542148 -4.1221037 3.0101283 5.0676627 2.2381954 0.8096364 -2.1539617 -6.857133 -1.3448732 6.071671 -1.0804663 -1.3012707 2.622793 -7.1452556 0.79232323 -4.9747367 -6.4355035 5.9189405 -7.627826 -6.5487213 -6.098134 0.85136926 2.252241 0.28094602 5.5959463 5.956274 4.7072988 -0.6549815 -4.2835383 0.19750038 7.7111044 0.08330676 -10.337729 -7.569951 -3.704577 -6.6921115 -4.464115 -0.46855515 6.8724666 0.78571147 0.38326028 -3.2553751 -3.1884732 -2.0881248 6.9838796 7.711014 -3.9651191 4.6725907 2.516819 5.197662 4.473275 -13.887419 -6.278407 -0.79309756 -5.7010007 -7.523532 -3.896162 -0.95479035 -4.648148 -2.2843416 5.982589 1.1885628 6.534093 1.423088 0.43466568 -2.4960787 1.1895573 5.0690193 12.911195 8.367183 1.3949012 -1.1310271 4.7670994 2.5229576 -8.255981 -4.3859353 -2.1361294 4.6325736 8.209689 -9.029925 -3.6292613 -4.2493486 12.386158 4.6666007 1.4672655 -4.0221443 16.62528 -1.047751 4.0542293 -13.638529 2.0871084 -5.362111 5.788204 7.83653	Gelsemiol-6'-trans-caffeoyl-1-glucoside is a iridoid monoterpenoid isolated from the aerial parts of Verbena litoralis and shown to possess stimulating effects on nerve growth factor. It has a role as a metabolite and a nerve growth factor stimulator. It is an iridoid monoterpenoid, a monoterpene glycoside, a cinnamate ester, a gamma-lactone and a beta-D-glucoside. It derives from a trans-caffeic acid.
6439179	4.871362 11.005949 0.8482322 -6.043965 -3.5857499 -6.653826 -7.975394 0.80582154 -12.526257 8.889466 14.9538145 -6.794717 5.8412185 4.3773627 3.55022 -4.169897 7.585713 6.296368 -14.885843 4.8317814 -0.8734274 -2.5791159 0.46840763 -8.772424 -7.4359746 5.2187624 4.502313 13.193513 -5.5095468 -7.0908346 -0.46969247 -5.623248 -5.156917 4.975575 16.282755 8.99141 1.065443 7.477351 0.19438222 5.4802604 2.932199 -8.320069 -1.9694078 -0.54621506 -8.770513 4.3512373 0.05465679 1.60607 -3.8119662 3.4118128 9.120751 7.252355 7.2755113 6.6053677 1.4011233 -4.9385805 -3.2720277 2.199132 1.3373928 -5.8348694 1.2929485 -9.851449 -1.2298197 11.991523 2.198062 0.9081493 3.7887921 0.19191755 5.4111595 -12.33786 7.0767 -1.4687312 -5.1434226 0.29666862 -0.9434445 4.072139 -5.103978 9.445656 5.1589413 3.6243114 -3.5658197 1.7481205 3.5472798 12.771846 2.401023 -1.9036653 -3.9386017 -2.0749524 11.228503 -8.75145 3.2263167 2.2259846 9.310139 -3.0785098 -2.7606456 0.92384136 -2.016652 1.1249105 -0.56717193 3.1514163 4.8478594 -0.44049537 -6.669393 -2.25449 -6.881256 6.596953 -2.954053 2.3514712 4.7553506 6.690903 -5.505563 -0.7035348 -13.03604 -6.9956203 -1.9277695 2.3674495 -10.153578 9.841879 6.5224276 10.277379 14.301848 -0.45025355 5.890083 2.2760975 11.199738 -19.908651 10.63746 14.627042 -7.4001603 10.952065 10.242927 -7.0797887 -5.021857 1.8638396 9.243124 -6.4890876 3.1772745 -0.48622817 12.7392 5.088391 -1.7807711 0.20226595 4.3772187 5.675488 9.069192 -16.353802 -4.2571063 9.402697 -7.921611 -2.3107378 -2.5105174 -3.6916418 -12.245259 3.4941206 -0.7167381 -0.13421158 -1.7988688 9.621722 14.91702 -3.6610584 -11.485479 8.3859215 0.6863654 -4.9109073 10.495679 1.3610091 2.5916698 11.04987 -2.633134 5.2188053 -1.7953637 9.0557575 -0.55305934 4.229074 -1.1736923 4.1473303 13.065612 3.220418 -5.671368 -3.9276845 1.2115831 2.8347008 -7.249543 -0.8222964 7.974229 2.6905048 -5.8564973 -2.9167743 4.366604 7.156999 2.9367437 11.231956 2.5146894 -3.5975952 5.092302 7.823878 8.942536 3.1690536 7.1521735 2.8466046 2.6494818 3.201968 1.4419138 -1.6354825 4.230663 -4.839698 1.2358716 -7.8359203 5.206237 -4.0336957 -2.1719735 4.4884067 9.100711 -9.53786 5.9353437 -4.563972 2.8954418 -9.041476 6.020384 -4.8267736 -3.8349292 11.002991 -6.1448317 4.218562 -16.28137 5.9566045 -9.925596 -1.097543 -4.523197 6.2561545 6.46352 1.9434917 1.0697384 -5.698103 4.2924566 -1.4626048 8.617666 -4.5751557 -9.639329 -10.116581 -4.3688145 -1.6774042 1.7468379 -3.9539287 -0.2870842 5.997274 -4.6517587 0.45400414 -5.147865 13.038618 10.200938 3.027125 -0.9860406 2.7571104 4.7438707 -7.3740754 11.800437 -0.6244965 -10.738853 -6.452115 6.3192425 -5.604717 -5.6124663 -4.7547474 1.2230368 3.812059 10.901089 -3.68602 9.34979 -2.7232966 -5.315438 -1.9353541 -0.82122356 2.2185266 -1.9523 14.030061 -0.35014477 4.117184 8.25149 -5.5472994 -8.930238 9.287707 -3.5163848 4.4649544 7.8970666 8.678859 0.74889946 -4.5137267 8.438011 8.711585 4.7478476 1.3911208 5.1681232 -2.1367404 3.2414098 0.084502384 1.131751 2.2421865 1.549484 1.1078215	(4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid bearing an additional 17-hydroxy substituent. It has a role as a human xenobiotic metabolite. It is a hydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoate.
448812	-2.4065132 14.2953825 -17.472277 3.358513 -1.9816954 -10.79799 -10.466104 1.9048359 -9.076859 7.493308 -0.89205205 -18.573147 -0.039962187 5.9883833 -7.3091397 -2.2791026 6.7157135 7.8789473 -16.59852 7.7082043 -10.64168 -4.9016404 -8.429604 -12.544566 -7.115422 6.8037567 -1.1488518 13.389824 -9.120462 -9.923355 -4.1503873 -1.8016522 6.491877 13.679126 10.2864685 2.0518827 -10.014899 -0.605827 -5.003395 4.9846063 -2.3636332 2.4871833 -2.0399148 0.56484735 -14.16549 -6.172697 4.314661 2.5694995 -1.6064851 4.028526 4.90655 -0.94873756 5.055516 6.8903017 -2.676193 -0.52743375 -0.47892654 -4.8562226 -8.232445 -4.550065 1.5728753 -0.17151168 1.8551345 10.967773 -7.8842754 2.1131284 7.0649476 15.057852 -0.9014556 -2.2387695 1.4362553 13.110046 -12.891998 -10.941796 4.47305 -12.637424 -12.973309 14.634079 15.163043 18.851206 -0.3797009 -15.865075 -2.0941014 20.6075 2.0302963 -2.145382 9.125064 0.3044784 22.85872 -13.531849 -2.713364 -3.1994944 -4.6043134 6.8528504 -12.970008 11.8538475 -3.2014585 -5.94698 -7.593764 0.29419255 -1.1658512 -11.597983 -20.811068 -5.516563 20.18432 -1.822144 2.72654 -9.861052 -5.484471 21.450638 -8.512492 -8.291777 -13.625388 -1.3433064 18.563078 -10.0073805 11.051763 0.1353377 7.9684553 17.20833 5.293908 -5.3311224 -19.97932 -5.370848 17.29232 -20.314215 27.175838 12.642126 4.8293047 19.089302 20.41712 -10.021113 -16.658333 14.095768 24.651432 -0.20941383 9.68365 -0.9354444 14.119718 16.8553 -5.463 -7.8723454 4.1526585 17.586943 21.030554 -4.875213 -9.093384 18.192375 -15.351969 0.63159823 7.2135563 0.22998902 -23.686996 -2.6703336 -1.6049218 -7.028315 22.978258 4.9632783 13.099192 -17.850332 -12.2076435 4.464685 -25.861803 -8.026379 4.6128254 -14.930884 24.111115 12.06458 -7.409951 -11.582957 -11.366566 6.3264728 14.825295 -5.818426 2.7945986 -10.007619 6.5148163 18.374493 -10.273306 -0.32838455 7.6952505 -0.9306089 -11.66146 -9.231481 16.844645 -8.423715 -3.0252135 7.876203 9.787229 1.6711329 25.511642 12.01582 9.708092 -5.223783 -15.571897 8.821541 9.727992 4.6954217 -0.31061357 -2.0372868 -1.0672185 -21.076416 10.258894 13.487747 3.6831267 5.6318507 6.6335235 -4.813773 2.9985828 8.442304 7.9500003 9.478945 8.936005 -3.1419199 19.15931 6.0380774 -2.4960752 -6.3010178 -7.1953535 -2.1729212 12.420607 -18.957388 -8.981082 -4.0287504 -22.53407 -7.8341904 1.3037441 -12.408709 -10.0172205 -2.6866736 -4.3077273 3.1721802 1.0251641 -2.0566766 -0.42925346 4.4406686 9.031256 -0.039228346 6.289017 -3.8883524 5.0623045 -15.962644 -11.758182 2.814203 -5.0394773 -11.584914 7.903716 3.394923 -0.23579329 6.955559 22.659176 8.283359 -7.4259663 7.875512 -10.05991 13.019144 16.560307 -19.599371 0.7579754 -11.324628 -6.5347934 -12.834089 -18.62197 2.664216 -12.789586 -3.6095536 0.39957154 4.7525682 12.104492 4.9608626 -5.3043737 -1.9669902 -0.6127821 14.6394205 11.639063 -8.621134 3.0482469 0.4771531 -8.336663 -14.237503 -20.231794 -14.410459 -10.100695 3.5425148 12.253106 -15.304259 -2.3069916 2.814469 14.99427 -2.5436697 4.5180397 -11.8717785 19.686556 -2.0480356 2.2952814 -13.402668 10.048322 -2.9220655 3.296764 10.46859	Eptifibatide is a synthetic homodetic cyclic peptide comprising N(alpha)-(3-sulfanylpropanoyl)homoarginyl, glycyl, aspartyl, tryptophyl, prolyl and cysteinamide residues connected in sequence and cyclised via a disulfide bond. Derived from a protein found in the venom of the southeastern pygmy rattlesnake, Sistrurus miliarus barbouri, eptifibatide is an anti-coagulant that inhibits platelet aggregation by selectively blocking the platelet glycoprotein IIb/IIIa receptor, so preventing the binding of fibrinogen, von Willebrand factor, and other adhesive ligands. It is used in the management of unstable angina and in patients undergoing coronary angioplasty and stenting procedures. It has a role as a platelet aggregation inhibitor and an anticoagulant. It is an organic disulfide, a macrocycle and a homodetic cyclic peptide.
50909845	-7.7157516 16.268536 8.37331 -1.692909 1.1971347 -46.88523 5.9610653 -2.1647112 28.63807 10.393173 -1.418015 -11.108863 -24.160425 17.123802 13.027768 -5.8029666 13.731956 -21.39505 -57.576275 26.79858 -14.469335 -36.933594 -26.25693 -10.765823 -21.481037 5.5812154 5.3081217 14.991662 4.418685 -14.601089 6.3490787 -4.481074 6.411354 20.976982 41.31408 -0.47928286 -12.539693 24.468832 4.7122464 0.07785521 -26.07167 9.922784 -5.2115746 1.7829143 -6.8120584 -1.197604 -2.8177261 16.477753 -1.640803 50.679398 16.977701 -7.8286624 24.619862 2.571384 37.581272 1.2016258 -10.131912 24.233978 -9.410108 -4.3336935 10.424017 -17.065914 2.3432124 13.427265 -15.070118 0.05281034 10.957727 10.654678 -1.4694934 -18.538185 1.1221169 10.477868 -26.502594 10.832007 -0.02146519 -16.575085 -41.989323 26.692188 -1.1149006 6.75422 -24.51721 -16.411802 -12.8623705 7.6635137 13.777881 -6.1368523 20.880487 5.0711126 18.819304 -8.211524 -4.071778 -0.22823764 -1.3988793 8.392876 -5.2380347 -11.325662 19.894188 7.267904 1.9591832 -9.56221 23.789478 -3.5465696 -32.293922 -0.92441374 22.993011 10.497168 -3.7172675 2.114171 3.0292666 12.274454 -18.512053 15.400293 9.140964 -4.47754 34.73541 -23.281591 -9.250579 13.153188 24.535107 18.733332 21.859018 8.642435 -25.939842 -8.974447 16.144236 -47.368423 40.052567 18.584263 -30.774878 19.145088 -0.39847845 9.646445 -30.890528 40.710407 50.46242 10.926078 11.669645 -8.894337 36.739285 33.50863 -19.935707 -1.0557901 7.980995 9.944142 51.253902 -17.160187 -18.474464 38.636627 -30.941477 4.687418 20.219492 10.382385 -22.683327 10.18553 -0.27103814 12.408948 43.971024 23.104189 46.78082 -11.372078 -43.940372 3.223771 -20.546661 -0.61024445 13.719933 -5.860024 66.16523 19.273785 -27.233557 -0.9170219 19.806465 27.952814 18.451643 -4.126838 -8.099748 0.8404238 29.627047 30.294039 -7.5971856 -5.2227077 -26.308167 5.391808 -23.558851 0.43814147 1.6698022 -9.756582 5.901568 -18.428911 8.655388 -2.096964 15.320367 12.872412 6.507913 16.283436 3.1797438 16.0104 4.253395 1.951225 5.4733605 5.853187 2.5828319 -3.4588811 13.261548 33.09768 12.4181385 -1.721457 -5.8205996 2.2073298 -1.1251609 18.759542 4.713552 -6.969477 -18.202005 -9.826837 -12.769462 20.197756 -4.01529 0.86190695 10.181763 -14.001686 -5.4360642 -2.281651 -1.1013743 22.369732 -9.956413 -23.026628 -23.19952 7.72897 11.143447 11.815655 0.017139107 6.2683268 6.6183596 3.3230224 -6.0726056 3.3662586 25.13353 -2.4510245 -33.532578 -15.256439 -7.8864202 -2.494244 -1.7606192 -6.026267 20.034552 6.2210107 4.781565 -16.99028 -6.185481 -6.7772107 8.665472 7.8543315 -15.748149 15.02631 15.276656 20.119692 0.5248742 -34.547886 -14.6293125 10.452638 -18.011866 -14.152695 5.1233873 -3.5236824 4.738557 -8.901941 16.36179 13.5447855 24.737436 -4.84792 2.8150394 -0.48714587 3.0865257 2.3010726 35.860523 31.911692 -4.5385957 -15.79802 17.280634 15.870015 -0.2219876 -7.0625515 6.1861553 2.2502935 22.9131 -21.223192 -14.598886 -10.109035 29.475035 8.186376 11.3018055 -14.883673 41.09505 -4.787693 9.482937 -35.935673 -6.3912807 -9.6853075 19.147343 8.590623	Beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a six-membered glucosamine oligosaccharide consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by a (1->3)-linkage. It is a glucosamine oligosaccharide and an amino hexasaccharide.
3151	0.22734793 9.821896 -4.91343 -2.6947243 1.7970997 -4.9102736 -10.402215 5.5095487 -2.8769653 -0.01410915 5.544188 -8.945883 -0.88437617 15.458105 0.5008318 -1.9441953 7.1507735 3.987431 -12.617073 8.060032 -8.408435 -0.1721113 -4.7425847 -8.91323 -2.27628 -2.2221415 -0.47426695 12.29775 -4.3597636 -6.5326676 -2.7901638 -0.53070444 4.680392 6.9966226 3.6333172 4.335158 3.8133423 4.1263456 -4.5463767 -1.3947461 -2.6215272 0.22818047 5.4885464 -3.2416766 -4.786314 -0.7249482 8.54824 -4.7234855 1.0886172 -0.16105214 7.780562 0.06572057 3.2430055 2.7886896 -5.32691 -2.8628895 -3.6525352 -7.6534014 -7.8344026 -0.67227316 -0.13289759 0.79287887 -0.5575968 5.9851236 -3.1767232 2.9378004 -3.446011 1.8005894 1.0660825 1.4027064 1.0074201 2.0528615 -1.1929295 -1.0278609 -2.3566806 -2.9909127 -0.8855758 11.063955 10.210223 10.589232 -0.30815265 -7.7411013 3.599753 3.9732323 -4.006357 -4.387351 5.0341234 0.78919315 11.81758 -7.094972 -1.4562559 -4.5829015 -0.35994428 1.6887884 -2.6519456 5.8831797 -5.14298 -1.4067638 -6.832007 3.5382128 -3.8621829 -3.9064753 -10.767625 -2.4953713 5.5768456 2.536965 2.5904782 -4.642355 -3.039556 6.9931564 -2.8854167 -5.4341693 -3.3184688 -2.456393 11.752951 -7.6544895 3.9100752 1.6238377 4.0884047 9.276768 2.569567 -2.4022067 -12.106185 -1.5428007 8.569152 -8.67557 10.015362 7.5702424 3.3380294 5.898011 8.835319 -2.6977322 -14.740952 6.967 13.318587 3.1902902 1.8212019 -3.359439 4.271864 9.83533 -2.348953 -1.3882654 3.649615 6.2058926 13.073164 -3.9153118 -4.838442 9.192532 -7.613482 1.3978283 9.291704 -1.1215831 -14.656775 0.2212574 -0.6023402 -1.6774604 7.072578 1.5075779 3.5331416 -7.711917 -3.6525733 -0.91687775 -13.223954 -5.647712 2.1058335 -10.143644 15.478587 4.519576 -3.3379328 -2.939588 -2.977922 -3.1023676 9.04121 -5.2778726 4.53487 -4.5553865 3.1650965 0.12622473 -5.4834065 2.1259818 8.721154 0.37973386 -3.9668226 0.1628918 8.133338 -2.6219542 -4.715397 5.0739684 -0.78829956 -0.5837646 13.68963 -0.26860717 0.65468913 -3.9527574 -7.8589244 1.290512 1.8551128 -3.689095 -1.6208656 0.19122452 4.996826 -10.531279 2.792208 2.1747584 4.3244467 5.9654202 2.1988509 -4.4690776 6.788639 4.037251 0.25886726 7.453637 2.3854184 3.277363 8.515178 -0.17315528 -0.9306077 0.37021908 -5.7460203 -2.6330059 4.5207343 -13.804981 -8.435941 -6.41117 -8.979539 -1.5217037 3.4483964 -9.003787 1.9726158 -3.490894 -0.42317468 3.821783 3.912943 0.9466826 -3.7869718 -0.7399556 1.7063451 2.9534829 1.8485184 0.17135952 2.097172 -13.803824 -8.230426 -0.4304514 -1.3858745 -2.8337076 6.726515 3.1640851 -5.694107 4.253588 8.502438 5.2217617 7.057721 -0.055712715 -7.4984474 1.9099578 5.3490005 -8.676739 -0.44750825 -7.262869 -1.005433 -2.088509 -9.304896 4.8727117 -10.050387 -0.991579 -3.7800064 -1.6617489 2.4392087 3.8183174 2.6388502 -3.3413458 -1.6174935 9.164714 13.835897 -3.482283 1.9949863 1.4631983 -4.0332956 -4.22322 -10.887099 -9.302276 -7.1540933 4.236879 2.9663427 -3.7973175 0.24125448 -2.516063 5.6754036 -0.5287553 -0.36755955 0.58354145 13.973275 -6.827087 3.925972 -5.06111 1.2534899 1.0528793 1.7232099 3.900713	Domperidone is 1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations. It has a role as an antiemetic and a dopaminergic antagonist. It is a member of benzimidazoles and a heteroarylpiperidine.
54669753	2.0633283 7.2217574 -3.5610404 0.3235867 -3.212991 -5.4505944 -4.642437 -0.29788584 3.8705826 5.4939866 3.4490309 -2.9419463 -1.6438553 11.141739 -0.0961842 -0.057752535 9.813158 -1.8987119 -12.540435 5.001784 -2.5489845 -9.15101 -5.9348493 0.13858327 -6.596304 -0.520193 0.15121198 8.268943 0.9604675 -3.9534338 1.5777969 -2.2522376 -0.72386515 5.2671204 9.599988 -1.3048557 -0.6356462 4.877544 -3.2852967 -2.4504778 -3.8070374 3.4209793 5.3007336 -3.2779531 -2.6281857 -7.4641304 0.23732191 -1.1206472 0.27324957 5.1890244 6.5205016 -3.754061 5.0931034 0.97452354 4.2082925 3.852607 -2.7619047 2.0666919 -2.3408852 0.62559164 3.9071612 -2.2929173 -3.7890015 10.141381 -1.5492215 -0.9842082 4.3418064 5.8675275 2.295983 -2.7885923 -2.5939069 1.5871356 -4.5905395 0.93674666 3.9108648 -2.1730814 -5.8655834 9.058731 3.7476096 5.656675 -4.9015207 -1.8524251 2.240304 5.0149517 0.23769557 -3.632339 3.379002 -3.1498594 9.349006 -5.2240753 0.2367268 1.1862918 -1.7683009 1.3900245 -4.271296 1.3931657 2.8029902 1.2495888 -0.62457836 -3.4714293 2.8605237 -6.0069757 -7.729519 -0.050462782 6.4606833 4.610973 -1.3270966 -5.085457 -2.7958658 4.9107084 -5.088418 0.7899336 1.8693507 -1.7094343 6.8880396 -4.2429867 -1.0091821 -1.2347846 6.7914276 3.8917854 2.4723692 1.1743586 -5.550376 -3.7032485 6.799385 -10.599978 9.079145 1.5553197 -3.6125042 6.9057307 3.1668882 1.0078943 -7.820514 4.8425984 12.606467 2.5340261 4.050387 3.0164678 5.145425 8.405776 -1.9427564 -1.5986215 -1.3387748 3.052958 5.8902574 -1.6110826 -4.605059 6.1004934 -6.7907777 -0.5529605 1.6610847 0.105457485 -9.686546 3.1985316 1.6976887 -1.2689631 7.5412483 4.084968 5.108607 -5.2044377 -7.5453157 2.2372022 -4.5115247 -2.1553721 -2.983707 -0.7130385 12.585985 5.1779184 -7.9511814 -2.9752164 1.2111729 5.2731776 2.097993 0.37785643 -2.0858421 -3.0360312 3.21876 5.859055 0.058779873 3.7200682 -2.135102 2.6959896 -6.522659 -1.433191 2.1967525 -3.0397472 -4.68341 0.23234938 4.8344326 -0.1349777 4.609405 4.0837636 1.3021289 -0.6370402 1.6999223 2.2430174 5.2380877 -0.46459275 1.8495865 4.096061 1.6252338 -3.67652 2.6554077 7.783725 3.7448452 1.3187858 1.694902 -3.429092 2.9248464 3.2311742 2.2039258 0.11670038 -1.4099365 -6.220406 -0.578912 4.04384 0.3902205 -1.9755814 0.94331765 -1.2262317 0.79845786 -5.5433545 -1.2937163 3.407148 -5.057586 -5.835077 -3.8257163 -0.82638913 0.9716786 1.100891 3.6331704 0.9552604 5.42474 -1.1696068 -0.85377145 2.155506 5.146705 -0.19632567 -3.422469 -5.6866174 -2.5985887 -3.9036846 -4.126148 0.07683244 0.36323828 -2.7864642 1.6312871 -0.29612556 -1.4465792 -5.8863325 4.31192 3.1677575 -3.5225797 2.1555035 2.3981519 4.190895 4.813748 -5.3591657 -1.6213068 1.4679266 -4.461088 -0.45308232 -4.1010513 -2.095127 -5.0052676 -3.0505846 1.7250968 -1.3365353 3.697033 0.009079576 -0.19477196 -1.8257512 -0.38140213 4.2024317 5.364236 0.34066403 1.0684141 1.1598433 0.67324257 -3.1403124 -9.596482 -4.9082775 -2.2855086 4.165766 1.6056136 -5.7546296 -7.429673 -2.0333962 6.9804516 2.2783804 -0.12818651 -2.900165 12.604244 1.7199258 -0.2858159 -9.718587 3.4477081 -3.5951347 0.44664323 6.0524583	(1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-ethoxy-4-oxopseudoguai-11(13)-en-12,8-olide is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is an ether, a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.
6328143	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Polonium atom is a radioactive metallic element discovered in 1898 by Marie Sklodowska Curie and named after her home country, Poland (Latin Polonia). It is a chalcogen and a metal atom.
90659850	-2.593824 30.649206 14.147908 -21.483902 -2.7088935 -60.53233 -2.2282414 8.908223 13.620645 17.910814 16.647598 -27.397886 -19.576124 4.597053 7.205028 -10.363841 12.153682 -9.540611 -76.74137 30.065578 -27.61107 -52.141777 -30.211212 -40.325783 -24.14737 23.069878 14.501439 34.54338 -8.7122755 -29.64637 11.9599495 -23.035065 1.3848187 36.798473 53.47645 17.168966 -24.031107 54.07884 -3.6196709 15.669456 -32.10015 -4.3395634 0.74033165 -3.6000185 -29.101854 -1.0096699 -8.613458 27.44312 -12.2121725 63.623905 36.878723 0.97767353 36.607056 19.545631 43.504192 -9.544978 -1.4049906 31.258327 -7.1104527 -15.013848 12.880848 -42.46653 10.057993 47.3458 -6.918727 -1.1930317 17.82305 5.189527 5.692924 -21.072557 0.95358515 8.933216 -40.121296 18.365517 -5.864356 -11.8918915 -42.743717 38.098225 4.5267816 13.503663 -42.145798 -24.289762 -10.640627 24.673433 22.645061 -13.966112 27.567999 14.980836 49.172054 -15.897798 4.0377765 9.854967 8.978085 10.544149 -3.5228179 -2.0968664 23.478573 4.7386413 2.3332646 4.558513 38.43888 5.0089664 -45.74196 -9.15253 5.731476 15.925183 -8.672706 10.317016 8.909485 35.76111 -28.770176 20.161358 -11.41507 -7.9263053 42.41649 -26.507557 -18.24469 25.688982 38.934788 39.90672 40.84116 18.914263 -42.93032 -9.660067 31.014977 -73.597435 53.029587 49.221947 -28.174828 33.457478 22.497538 4.14461 -48.56154 51.02614 68.940506 -0.94543004 16.303253 -2.6870089 76.228455 31.357292 -32.386417 -0.7538892 9.695285 25.871075 75.94003 -59.600185 -29.207584 63.176952 -44.072613 5.8403172 19.612717 13.935275 -42.20724 18.07021 -3.420328 19.853485 59.00179 49.48623 78.42599 -14.277988 -65.86009 1.9617064 -35.52615 -17.19922 26.668987 -5.1050572 81.29768 34.855133 -40.286575 16.690226 25.442432 45.710094 21.058529 -7.4097457 -16.869102 0.68193334 72.62426 51.870388 -37.10004 -35.36225 -22.785011 4.3947325 -38.617046 12.041226 20.41598 6.1362453 -0.19040295 -14.321919 25.281054 18.680227 26.580824 40.444897 3.792177 8.844771 4.540195 22.74815 15.292144 18.147705 19.655466 6.8110633 -11.567997 -0.80263144 22.031506 40.098644 19.115976 -19.27201 2.1467404 -2.0601475 1.9468231 19.455694 3.536625 -8.476272 -6.883704 -25.294641 -6.589521 20.42779 -23.211636 -6.965476 33.204285 -18.463627 -8.83354 15.200403 -15.260681 37.29975 -54.618103 -16.070978 -34.287777 17.087912 -9.113445 35.21859 1.3456101 11.818233 -7.7519293 -8.4996395 3.11455 -0.19398263 44.2019 1.8571965 -49.1979 -20.989895 -4.3453636 -7.089169 5.542663 -13.631142 30.671928 9.300231 3.8788145 -21.3177 -18.774273 13.292448 26.930609 7.796678 -16.102898 21.660666 16.071604 9.273043 16.674263 -47.115585 -27.18856 0.88721365 -12.072826 -30.35231 4.535475 -11.391604 16.479027 -10.372665 21.633598 2.3127067 45.204567 -19.310257 -5.2334895 -4.0003843 -1.0461636 9.168235 41.800774 58.04959 -15.943623 -23.960167 29.655975 7.97838 -12.541215 -1.798429 2.554737 0.010283828 44.84953 -13.120354 -14.32805 -5.515252 44.042713 17.288988 36.85161 -18.434559 62.021206 -10.893824 13.037928 -59.764854 0.6599296 -11.513679 33.153328 23.495657	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/23:0) is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/23:0). It has a role as a mouse metabolite. It derives from a tricosanoic acid.
5282612	2.9907446 3.0034103 1.054405 -10.816056 2.5171595 -6.1134176 -2.524037 8.615038 -7.8786917 3.9634082 5.532793 -13.476631 1.5705152 -4.3104877 -3.2326603 -6.2260566 -3.7867756 7.026314 -11.133429 -1.4123483 -8.04918 -4.5532374 -0.04392071 -19.211058 -3.2749476 11.429697 0.62290853 12.169522 -8.598733 -6.527113 1.5042229 -6.7953296 -1.0879986 8.374216 8.888462 8.250223 -8.567281 19.610907 -3.7187765 10.813568 -3.3347232 -13.068697 -0.96853006 -2.612697 -14.613483 -1.2477828 -4.4767613 4.930452 -0.5710623 9.889371 8.900492 4.990575 7.3204165 8.668915 6.0061812 -10.504688 2.31833 -2.037059 1.8432498 -4.245475 -3.3201056 -16.197098 1.7489405 18.333927 8.657782 0.8106473 -1.218982 -0.9102576 3.7707474 -3.0287664 -1.0386343 -2.8276289 -5.9995723 8.312792 -2.7962697 -0.29724103 -0.5070331 8.090759 1.6433859 2.083828 -9.839356 -2.0596821 0.46548322 9.965381 3.5313094 -1.2248565 4.799068 3.8100212 17.022863 -7.7463174 3.4127114 10.018267 7.7798767 -2.079144 1.6183531 -1.0492978 0.8932065 0.09269269 6.2075367 11.584791 6.9590917 6.781196 -6.9725547 -0.9945111 -12.454361 7.972712 1.9053057 3.4541225 4.9132137 12.690256 -6.0497684 8.646063 -11.34594 -2.1280038 1.3335491 -1.9090637 -0.5124234 5.9030285 7.911581 14.535584 15.582787 6.4493566 -10.918087 -0.09685716 4.3943176 -19.177109 9.032077 14.375397 2.0865335 6.3922753 16.970938 -10.916951 -5.494315 5.15833 8.150632 -4.0665154 6.9534464 4.855169 19.049637 -2.9169383 -10.622875 2.3004763 0.19664924 6.9299464 14.553826 -21.520945 -8.168628 14.530946 -10.966128 2.2065701 4.012696 -1.445013 -9.740733 4.9736 -7.317504 4.5439262 8.345015 14.643973 19.700315 0.119652696 -12.971951 3.0073152 -8.133557 -11.074636 9.506136 2.21417 8.181528 13.947103 -5.8786783 9.500688 4.9880595 11.973512 -2.672192 1.4882381 -4.3160095 -2.225519 18.70692 7.2832727 -18.966665 -19.85997 2.7021222 1.6159887 -6.444786 2.2297719 11.001396 7.2015243 -3.7878737 1.3600316 7.821931 14.211792 3.9394393 17.674467 -5.440643 -1.669112 -1.3034073 1.7041879 0.8018253 10.190675 8.189158 2.2476144 -10.380626 -1.0684266 5.181478 5.8993773 1.5035974 -12.661358 2.0764542 0.37323725 0.597349 0.694137 -5.5246 -1.3831406 7.115533 -13.3214 1.0974396 -2.3140507 -10.8131695 -2.3712783 12.124112 -5.2207994 -5.259363 7.423606 -8.085261 6.564216 -26.074884 3.2837055 -7.0938754 1.2313848 -9.870507 12.027318 -0.75158197 2.2977343 -8.7521305 -6.2576823 1.6515961 0.94402885 15.740474 1.1390288 -5.1534085 2.3738492 -2.6780248 -4.4151874 5.018743 -3.2345483 4.3480544 5.062819 3.891416 -4.633058 -6.622388 9.242537 8.283573 -2.2598183 -2.2383845 3.3253868 0.91446173 -4.254107 7.7888217 -10.248323 -9.956941 -5.875711 1.5167347 -7.8773007 -0.7615906 -5.4696608 7.7703476 0.1018265 1.4768252 -10.310618 10.528498 -4.172916 -7.959154 -6.4024553 2.2607915 3.5370681 0.53424585 14.245536 -6.053021 -5.4170923 9.619752 -7.2364106 -8.770295 -1.5548341 -3.6025996 -3.6415372 11.6716 5.2533402 1.5026995 0.04048781 9.008886 7.892727 12.351921 3.592023 7.4693108 -0.3502433 3.4766576 -11.11584 8.782861 -1.0815347 6.414515 8.028701	28-methyltriacontanoic acid is a methyl-branched fatty acid that is triacontanoic acid (melissic acid) substituted by a methyl group at position 28. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from a triacontanoic acid.
24644	2.260169 2.6466632 -1.8239453 1.2483673 -0.13203245 2.4707696 1.0011767 -1.5714289 -0.03674853 0.94845456 2.0173967 -2.691699 -1.7485349 2.0542846 -0.7581558 -2.6663866 -0.20444372 -1.0530746 -0.8703179 1.574096 -0.77487105 3.440592 -0.60552514 2.4716156 0.010569528 0.73636234 -1.1291614 -1.3482718 0.44662413 -0.5719431 0.1067121 -1.1461048 0.524933 0.22451033 0.92675567 -2.1043816 0.33253965 2.9293694 0.55790627 3.478596 -1.646651 -1.7347395 -3.7632384 -0.21727636 1.2351208 1.3584204 2.82011 -4.667547 -1.6360269 -2.12367 1.2617428 0.5788138 2.1715772 1.1112647 2.9418778 2.1442964 -0.3734519 0.660953 -2.7796323 -0.2949255 3.7872453 -1.3908824 0.17968588 0.6157861 -0.16579854 0.8392765 0.17154497 4.160861 -2.2690969 0.7906332 0.16824457 -2.216435 -2.601842 -0.92722523 2.0126173 -1.2545004 1.274771 -0.6679045 4.182598 1.643217 0.009066828 -2.0019078 -3.563911 1.4558527 -1.6368194 -3.2562373 1.7070699 2.6333857 1.6748817 2.150193 -0.7104975 -2.2939374 -1.8339083 -0.33540136 -3.1898987 2.311895 2.8173695 -0.20078096 1.2646854 0.146997 3.7263458 -2.1887636 -3.1649826 0.7266243 -0.92668736 -1.6659782 1.5069983 2.768704 1.8137057 -1.9779916 -1.4909298 2.6408138 3.6658359 0.7778247 2.8451643 0.9864601 -0.7791138 -3.6649494 -1.5103016 -0.8932545 2.3712754 -1.6565601 -2.3370502 0.36446795 -1.6144674 0.39296362 0.9948286 0.24281076 -0.8581684 1.1069742 -0.70872694 0.9290472 0.07689406 -1.2553279 0.3871529 -0.6461425 4.1161942 2.2217631e-05 -0.07268001 -1.4664185 -1.3751639 -0.19691199 -0.03520667 -1.1463104 0.7572634 1.9317142 -0.1156258 1.0654817 0.38649318 0.39492053 1.2832369 -1.4585068 -2.8586903 -0.37063363 -1.9653444 2.0480917 2.4749627 0.53594595 -1.6438028 2.5461957 1.5125818 -0.2640339 -2.336587 0.96765417 2.0894158 -1.8847923 2.0806093 0.7052791 -0.5152493 0.21658486 0.49031204 -0.8885973 1.2768394 1.0294605 0.59210473 0.66932535 1.4587643 1.0057633 1.0963371 -1.2420605 -0.19561772 0.36645886 0.50559235 -3.748363 -0.09398149 -0.30394763 -2.4302032 1.7259951 4.8589396 -0.2436674 1.8586878 2.7257037 -0.49125472 2.028225 -2.1680422 0.4170357 2.4078805 -0.33674994 0.82170475 1.5748522 -0.51266 -2.4247463 1.1816232 2.5350573 0.6461964 -0.020436123 1.0929368 1.5793666 2.229844 4.279978 -1.8762025 2.197568 0.67332363 0.30023342 0.4001622 0.015258204 -1.0246513 1.8734554 0.66274893 -0.018701537 -0.5040672 -5.908291 1.0886633 1.7981169 -1.0663893 -3.3072693 0.08292675 -2.764349 2.7596498 -0.6302362 4.077931 3.2782588 1.2475767 3.2138457 0.99659216 1.5295717 0.2615361 1.3516337 0.28377697 0.97431064 2.387938 -3.5781715 -3.5135207 1.4353535 -0.40623394 -1.9323573 1.2404716 0.9693965 -2.7864466 -2.0159342 -0.01427041 1.7250087 1.8367231 4.870012 0.64145887 1.4360691 0.23327291 -2.1268198 2.5659878 1.0330564 1.6221502 0.8878006 2.162562 0.08005779 1.2522933 -0.8089203 -0.80191195 -0.9596829 1.3134109 1.4157575 2.333214 1.156721 2.269167 1.3674014 3.426103 -2.6455126 2.2940516 0.14240058 -1.6089995 0.09748997 -0.65189976 -3.9411607 -4.223228 1.9759128 3.2616315 -3.8325744 -0.17336425 -0.7840481 -2.2154841 -0.23159827 2.36818 -4.780314 4.17344 -3.6410449 -0.26029894 -4.0967913 -3.408309 1.4672887 3.784995 -2.56057	Magnesium dichloride hexahydrate is a hydrate that is the hexahydrate form of magnesium dichloride. It is a hydrate, a magnesium halide and an inorganic chloride. It contains a magnesium dichloride.
40490645	3.4452116 6.81878 2.8090904 -6.5929484 -2.1075404 -5.1609955 -5.230672 2.089994 -8.779841 7.558974 11.132196 -5.8232913 3.455294 0.5301827 0.8275964 -4.310629 4.125255 5.970305 -10.023563 1.9102257 -1.7897584 -1.9494241 -0.6727757 -10.2074795 -4.57933 6.3818574 2.4130845 11.278988 -4.657773 -6.1148005 -0.77209973 -6.4929886 -3.034999 4.372867 12.8843355 6.8132787 -0.95440143 10.673957 -0.9591303 6.6945777 1.2187399 -10.327134 -1.2350599 -1.061978 -8.540867 3.8116753 -0.43603054 2.1474257 -3.2483952 4.4038434 8.1722975 5.274146 7.933701 6.1823463 2.8227043 -6.0581937 -0.8285499 0.37128532 0.54178023 -4.159171 0.2904405 -8.970306 -1.2284126 11.226147 3.3617525 0.80029774 1.7759415 -0.8634806 4.802488 -9.87622 4.319129 -1.6000482 -4.1427164 1.6163219 -2.391721 2.6520936 -2.5834272 8.171311 3.7571476 1.830211 -4.2739716 -0.7235882 2.0404625 9.193521 2.2364702 -0.2097359 -1.3161489 1.2513763 9.677902 -7.7893386 1.498183 4.0038934 7.9992337 -2.9164543 -2.6220942 -1.5242184 -0.50788486 0.8762102 1.7593774 4.51407 4.4453077 1.78591 -5.920069 -1.6802951 -8.60298 5.7258353 -0.0017876793 1.0676725 5.8157144 7.0155272 -5.081255 2.306745 -10.783253 -4.560277 -0.20088449 1.4102625 -6.4586887 6.306289 6.1247535 9.791894 14.581354 0.6905291 1.9024079 0.6976466 7.8193326 -17.910448 8.517819 12.966637 -4.732905 9.705437 10.036064 -8.569647 -4.2388124 2.213561 7.9665995 -3.6414332 4.0995383 -0.45438808 12.707124 3.6644409 -4.0026126 0.7848056 3.429819 5.3189993 9.217323 -15.071128 -4.205436 10.490874 -7.939226 -0.3723512 0.11688114 -1.8089068 -9.702239 1.6410556 -2.819683 2.5763583 1.5985305 8.456032 14.480581 -2.5173433 -11.7157755 5.650527 -1.788892 -5.804706 9.307367 0.37122935 2.44057 10.173623 -3.7528443 6.6793947 0.8547475 6.385482 -0.2884042 2.9662077 -0.2602942 1.653944 11.500376 3.1475613 -7.2041707 -6.4608984 0.91157365 2.2798564 -4.472372 0.41208863 6.9283433 2.167261 -3.2777073 -0.99658084 4.3445745 7.2748237 2.7750292 11.647133 -0.028223142 -0.76276374 0.9345211 6.153288 5.68527 4.904494 5.7608056 2.243165 -2.2808754 1.4236655 3.3428516 1.5848567 3.541 -6.146686 0.8164151 -3.8782568 2.6475372 -1.809439 -4.257018 2.4722764 6.3238835 -10.074219 3.8911822 -4.9241962 -0.7225656 -6.632907 6.671172 -4.3262396 -3.787734 9.316468 -6.4096813 4.505749 -16.622675 4.1783013 -6.986666 -1.2549295 -4.9766364 5.0423245 4.0380273 1.5256914 -2.056957 -4.7278214 2.4731927 0.0012286026 10.934143 -2.8140326 -7.1967893 -4.525055 -1.6573125 -2.1309016 1.1539475 -2.833557 1.0869632 4.714223 -1.5727386 0.83818257 -4.285689 12.083479 9.509804 1.113964 -1.2137599 2.475898 4.2746344 -5.4665103 9.884392 -4.550203 -8.899618 -6.1069107 4.3020496 -5.7793617 -2.8230767 -3.6722436 2.68781 2.0967896 6.423409 -4.42587 8.810923 -3.0241153 -6.100654 -1.2113547 1.3341286 3.4544263 -1.0139507 13.41541 -0.15187357 0.41653568 6.605707 -5.235109 -7.2818446 5.2654104 -4.151267 -0.31797078 8.180913 6.6888747 1.4406255 -4.5445685 7.176452 7.783221 5.866146 2.1638925 5.0683813 -0.7440967 4.3595295 -2.0788112 3.170558 1.0854952 2.4803967 2.421936	20-HETE(1-) is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxyarachdonic acid (20-HETE), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 20-HETE.
15970	0.45575246 3.0437133 -1.7088201 -1.6526082 0.45016992 -2.6379464 -1.1080401 1.6640005 -2.4626741 1.3867532 -0.39419153 -1.347298 0.74591196 1.787488 0.6521189 -1.4409087 0.958853 0.7160563 -1.9410794 2.1565275 -1.4841896 -1.5007933 -0.32516164 -3.1410036 -0.013737008 0.4654957 -0.28593105 1.8598604 -1.0243949 -2.47757 -1.4057183 0.17151731 1.4913541 1.7893714 -0.30641782 2.4505897 0.71862245 1.5010422 -1.077141 1.9085214 -1.921285 0.940371 1.7785522 0.076204434 -2.3386354 -0.055118017 2.982707 -2.0235662 -0.68606204 -0.5063045 1.7926489 1.1295583 2.4714284 1.7456514 -0.8617029 0.2512061 0.022896234 -2.1711428 -0.9298996 -1.0842171 0.15829238 -2.0865798 1.1459367 2.4828568 -1.8240134 1.4600639 -0.8037775 0.010537267 -0.61319363 0.70868194 0.71431625 2.7302883 -1.8519185 -0.7846813 -1.1917654 -1.561129 -2.640587 1.2281742 2.0964928 2.3952446 1.0056895 -2.100915 0.77765846 1.00634 -0.40828028 0.014152817 0.43018174 0.9841993 2.7876759 -0.41816276 -2.2267036 -1.7676121 -0.47255856 1.7413802 -0.3079629 0.864222 -0.14735213 -0.512136 -1.7615638 -0.2827218 0.05063761 -3.1565137 -2.2875412 -2.0442727 0.39143282 -0.057403065 -1.0280395 -1.3986365 0.51927245 1.1250707 -0.6707536 -1.6482908 -3.4929438 -1.7179744 0.25460932 -1.1795322 2.6277041 1.2110732 -1.2622603 2.767512 1.4460984 -1.5591094 -1.6769966 0.18485084 2.6531837 -2.958417 2.7443953 1.7835753 0.53384733 1.1202334 2.6719313 -0.1379936 -3.0097954 1.4153163 2.911415 0.0644476 -0.8738844 -1.5341916 1.8159394 1.1388555 -1.8560517 1.1683805 -0.0041257124 1.5419881 4.083741 -3.9302096 -1.2526344 1.7386035 -3.4638166 1.5895112 3.4374614 -2.5985367 -3.6025898 0.8422482 -0.77751833 -0.54130083 2.103926 1.056801 2.028335 -3.5562234 -1.3067043 0.012388814 -2.9773986 -1.5602508 0.14741631 -1.9261338 5.161821 1.5683421 -0.18899907 -0.61161244 -0.15902081 -0.45759732 3.7871065 0.6584649 1.0260862 -1.3554192 3.0197556 1.0241622 -2.5976963 -0.81398094 3.8605514 -0.5287363 -2.2665014 -1.1019118 2.7055569 0.8990544 -3.01947 1.0563382 -1.0720804 -0.260312 5.4899826 0.03637694 1.0834272 -1.2015936 -2.0366166 -1.1398072 1.7726495 0.7324147 -0.3831115 -1.1594919 -0.5884611 -3.683635 1.2214768 1.6069051 -0.12471871 0.13010707 0.94489294 -0.7409133 2.5968761 1.4630909 1.0134116 2.8386233 1.4098172 0.28296208 2.9424407 0.5922239 -2.3772364 -0.3932634 0.69115865 -1.5855193 0.92598253 -1.1498884 -2.1291797 -0.14593866 -3.5751345 0.24647515 1.6697097 0.512005 -0.79152036 -1.1605104 1.5056199 2.2926283 0.375532 -1.1613805 -0.49704424 0.22440498 -0.655157 0.16423044 -0.2192116 -0.16339308 0.76774514 -2.052207 -1.6341295 0.69412076 0.111719325 -1.5613911 1.1534274 0.046994362 -1.8355939 0.84927976 1.932746 2.5343661 -0.36256093 -0.80136645 -1.650385 -0.26955646 2.8878922 -0.64997464 0.029014379 -3.1059577 -0.33999276 -2.0900671 -2.0000393 1.0902934 -1.4551693 -0.6147227 0.06521589 0.27281585 0.44420636 1.3478714 -0.8341707 1.0464898 2.4117274 3.3534935 2.8710637 -1.8893622 -0.10030092 1.3887979 -2.5265448 -0.7147343 -2.745905 -1.12451 -0.5778252 1.2803208 0.64420044 -1.2138063 2.4440527 0.17759918 1.2880545 -0.9024675 2.848828 -0.545743 1.9758129 -1.0323975 0.059454113 -2.9701157 0.41415283 1.3678317 1.8817163 1.2277737	2-thienylacetic acid is a thiophene compound having a carboxymethyl group at the 2-position. It has a role as an allergen. It is a member of thiophenes and a monocarboxylic acid. It derives from an acetic acid. It is a conjugate acid of a thien-2-ylacetate.
2749	3.047001 4.0310893 -2.4349418 -2.242032 -2.6579983 0.15728752 -4.877054 2.3109467 -1.8056391 2.9530623 4.32793 -5.528718 -0.24154416 7.652588 0.02789583 0.015968353 5.982151 0.34293464 -3.641675 3.06248 -3.0215163 -0.08371772 -3.8427014 -1.7815696 -1.8271388 -0.07322733 0.82464266 6.949095 -1.77506 -2.2219865 1.240191 1.3735034 1.2635889 4.3047075 3.2896247 0.017382026 1.4882634 0.23473124 -0.6790131 -1.0704376 -2.9453776 1.4284154 5.1799793 -1.5562844 -0.6985498 -0.0960014 4.6481743 -2.949502 -0.89135003 1.4390063 3.8366902 -1.2514758 0.5276831 0.9848635 -1.4266211 2.3930757 -1.4522719 -0.11829482 -2.8425953 -0.47949192 2.094993 -2.1738634 -1.3090506 3.0098898 -0.63354254 0.25968572 -0.3576274 2.1607618 0.7041663 0.4081215 0.12429662 1.1512192 -0.00015703589 -1.762381 0.4065171 -2.2371907 -0.6214977 6.602808 5.1133423 3.9037638 -1.4193606 -2.949259 0.5375987 3.36023 1.426333 -2.7059782 1.5071093 -2.3733315 8.235586 -4.8802366 -0.71557564 -2.9381313 -1.2002848 1.0890306 -1.2115465 4.174525 -0.756391 -0.3084575 -3.351328 1.0771046 -0.8534206 -5.970981 -5.6894884 0.47778177 3.7341428 1.0336607 -2.2962496 -2.7932723 -1.9498825 3.1554837 -1.7836797 -0.07885513 1.8627948 -0.82780534 4.9509397 -4.0525002 0.8736522 -0.6427605 3.0417428 4.7406106 -0.54712987 -0.041629717 -3.12585 -1.3038341 3.649242 -3.7302396 5.199061 1.4895262 0.39935264 3.3137693 2.4093554 2.065471 -7.828139 2.1924012 6.8563137 1.3453908 2.9226298 0.72841084 2.382901 5.7709455 -1.3484521 -0.7650142 -0.31538102 2.8891125 2.7895703 -2.322536 -3.7415051 5.046849 -2.719541 1.456986 0.8782527 -0.56523174 -6.0740404 0.72928005 -0.05345317 -2.0418456 2.551533 1.4588916 1.488511 -3.7729561 -1.872621 -0.777158 -6.6269712 -2.0778165 -1.2043095 -4.7943864 6.237145 2.5223703 -0.65574485 -2.566749 -2.7869134 -1.336139 4.2146072 -1.8096765 -0.44625923 -1.33833 -1.401418 2.793016 -1.5545418 2.7625475 2.8306274 0.85314953 -2.8961167 0.28118375 2.7362037 -1.5903559 -0.43353075 1.0967624 -1.4660503 1.2131364 4.4750943 1.4288487 2.4850204 -1.9893731 -2.9734807 0.67563117 0.12105137 -2.3460317 -0.18160838 1.4278162 3.9109273 -2.2321439 1.0413136 2.5730064 0.59796304 3.8925703 1.1597525 -1.57516 1.5572034 4.981542 1.3532984 2.1006935 -0.12615137 2.0083544 3.4833095 0.6611484 0.30831325 -1.4903016 -2.3349733 0.2567864 3.5863292 -5.6256294 -3.4324284 -2.959177 -1.5658965 -2.151738 1.6841154 -3.6681955 -0.78859717 -1.2880135 -1.9430895 1.5590975 3.1877477 -0.5960674 -0.3980206 1.9193491 -1.0101572 1.6740642 2.1784282 -2.1848297 -1.6495066 -5.293379 -4.693582 1.1913371 -3.3416839 -0.82296735 3.0823195 2.3701522 -3.3149004 -0.36376685 3.108738 3.487486 4.146383 0.62844735 -2.9364333 2.498332 2.4868615 -3.55337 0.13866243 -4.205684 -2.8024805 0.2590838 -4.399003 2.5777888 -6.4387035 -0.85599697 -1.168948 -1.0540566 2.5621226 4.3643126 0.9650142 -1.4792488 -1.3230515 4.3369007 5.9699783 -4.7773733 -0.4786391 0.028516203 -2.1390624 -3.371341 -6.116206 -4.3228183 -3.5704045 2.2086892 1.4704672 -5.036981 -1.8315167 -1.9889188 3.6994247 1.6214024 0.26206368 -0.4560502 5.488672 -0.95542306 0.041597594 -5.3795886 0.87716126 -0.3270363 -1.310925 3.7425992	Ciclopirox is a cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and cyclohexyl groups, repectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has a role as an antibacterial agent and an antiseborrheic. It is a pyridone, a cyclic hydroxamic acid and a hydroxypyridone antifungal drug.
4105309	2.446155 9.676994 -7.887648 -5.2652297 4.2076807 -9.473037 -11.037302 5.8719926 -5.380026 5.5869203 9.429391 -12.483304 1.2721169 15.604802 6.457135 -6.4546227 1.2098889 1.3650658 -14.352982 5.942021 -6.3171434 -3.769474 0.84512585 -7.13916 -0.4567189 -1.181955 -2.6673589 6.8273478 -5.8707533 -5.2174354 -1.6302739 3.1311522 4.6828613 9.089394 0.6596853 7.3052087 -1.0290747 2.1508818 0.36905342 -2.7645314 -0.40879458 4.808361 3.5904744 -2.2702067 -3.737889 -0.11436003 15.426172 -8.539801 -2.0260983 2.735 7.148948 1.1646351 5.744911 6.3128505 -4.793622 1.7789612 -5.343951 -7.77507 -7.288789 -3.2441907 0.14565936 -1.2456985 -0.7413463 0.79991615 -6.10659 2.207549 -1.549611 4.599175 -3.7763453 3.9357343 3.4799056 1.1405549 -4.0869336 -3.1258516 -4.7456555 -3.243286 -9.97388 10.597252 14.281676 10.748302 4.4760265 -8.058638 2.2615187 1.2393544 -3.4221573 2.1186802 -1.059634 1.7219183 11.113189 -5.247901 -6.463153 -11.553621 -3.9972482 1.5529182 0.62143797 3.8626103 5.061463 -2.76725 -7.021262 4.618962 -4.9718275 -10.628092 -8.613241 -1.4316981 6.837161 0.30589005 -0.76081103 -7.0856457 3.5896509 2.8589227 -10.955269 -2.1816366 -6.9761195 -7.4236913 10.677665 -3.6540313 7.7089143 1.6825483 -0.969198 12.147061 7.2758393 -5.5425963 -9.721622 -4.393452 12.621938 -7.33929 12.077935 5.0941772 -0.78759307 4.366117 6.2637625 0.41187552 -10.121514 2.066719 10.599635 1.7164242 0.70927566 -7.4157815 1.2081242 8.055453 -4.8610306 -1.1879374 -1.692045 4.898929 15.07465 -4.517766 -4.5251966 6.54251 -10.359519 1.1506727 13.964494 -7.577879 -12.628701 -0.027613744 -5.8279467 -1.6949898 4.4708533 1.3498384 -0.8147664 -12.821039 3.0288234 -1.6943704 -11.001853 -1.0088538 9.073989 -6.772651 13.037305 6.1576395 -0.19631311 -4.0560203 1.2906351 -2.2525494 12.4182625 -1.5763665 5.1445775 -2.9853601 8.553777 0.54114664 -3.7991936 2.5507777 8.579136 1.4473379 -5.5308557 -6.805741 6.183813 1.1881591 -8.082188 5.2516994 -1.2413154 -2.1284413 16.099192 -1.5875107 0.47932968 -1.5844096 -8.683317 -6.675704 1.5583966 -2.2415493 -3.7457273 -4.758815 3.3152218 -16.575943 3.634124 3.6407807 1.9387156 5.1409974 -1.4361593 -3.5326946 13.416178 5.09679 -4.658621 13.890792 5.207328 10.617634 8.3196 6.1016827 -0.45483884 6.430288 -5.581759 -5.845929 2.6288855 -17.924885 -10.58691 -6.0905504 -10.266803 -2.1419327 13.631298 -7.885963 4.9635544 -7.0569277 3.7073727 16.306751 2.783561 -4.9964056 -4.288756 1.874787 -3.4838586 1.0823096 4.5698857 -0.6190444 3.5822701 -12.71991 -5.2289095 1.2605205 -3.573473 -1.7329239 9.62593 0.5644228 -3.7907884 5.0652385 0.049782813 8.81958 7.595909 -0.5548916 -7.6165013 1.1953627 5.654685 -4.131742 2.765727 -14.295532 0.07108057 -4.846305 -9.434849 10.425966 -8.552854 -1.3708276 -4.164775 3.5607672 -0.13425773 11.409285 3.1702178 1.166581 2.8408492 12.532524 15.431706 -8.649069 8.597358 6.351968 1.515716 -2.0072682 -7.209445 -11.382351 -4.524524 12.410915 4.641411 -5.56666 9.517288 0.11937538 5.415258 -2.3118486 4.2273107 -0.5596102 8.215433 -4.3182783 1.844946 -7.2316036 0.3831946 5.9751477 0.119887814 2.0409644	2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonic acid. It is a conjugate base of a primuline (acid form).
11634458	-0.5452228 9.184214 -4.827583 -6.752297 2.515151 -12.3761015 -12.944578 3.933119 -4.5271525 1.9131925 8.353669 -7.250511 0.5138977 8.488799 1.6773002 -2.1480184 6.6370363 1.5971456 -12.788903 10.079478 -9.482502 -2.0040314 -2.838395 -9.149141 -1.5467336 -2.8836665 1.4029368 10.265074 -2.803651 -7.024979 -0.7702169 -1.2748778 4.54362 7.8038735 1.1394322 6.1845694 7.1291685 3.2105746 0.1799404 -0.16072866 -5.396791 4.458043 5.390431 -3.4585252 -4.938315 -5.1862974 9.894713 -7.1362314 -0.98385876 4.1631675 10.269581 1.6459715 5.1834044 2.9520855 -2.659655 -0.6624309 -2.7415843 -5.2933726 -9.146855 -1.2303661 2.4877377 1.3531692 0.48294583 3.2838724 -4.7062807 3.419749 0.326912 2.478212 -0.86717445 4.13199 0.8309746 5.83036 -3.3848133 1.5145886 -4.701583 -1.8674257 -5.781703 6.963596 10.204117 11.486644 -1.1618178 -7.5230145 0.28293532 4.462929 -0.7471473 -6.522796 1.2669549 -0.7184833 14.518231 -4.7051535 -3.9625149 -8.558771 -1.0331078 6.183886 -0.10654892 4.3194284 -1.1544805 -2.0012224 -10.193549 0.9481695 -2.1089537 -5.5389333 -9.385203 -3.6314273 5.0744576 1.553522 -1.7805603 -8.094959 -2.4999924 9.345203 -5.8137546 -7.380453 -3.5323985 -2.2408323 8.833813 -8.35582 4.982298 6.1567287 2.3912868 7.1187453 2.9297667 -5.925089 -6.812609 -2.156218 11.859623 -9.236585 12.783314 7.7798147 0.39861143 4.3902445 9.293168 1.4401113 -15.041903 9.532047 12.171219 4.174964 -1.5634156 -4.237234 4.148898 9.045467 -0.3045425 -2.0518925 2.3782532 3.946212 14.28969 -10.884605 -6.532843 8.9375 -9.68834 1.4390538 11.936345 -5.9867973 -10.6665 1.7173373 -1.6702764 -2.2334623 7.671407 1.3594694 2.325676 -9.124074 -6.6183677 -4.5210056 -12.4751625 -3.5352101 3.6786265 -10.039855 20.794224 6.7873483 -8.909947 -5.353519 -2.8005111 -3.8130312 12.171673 -1.4069245 7.328868 -7.88797 6.8069787 3.410369 -9.536379 0.9277495 12.394157 1.3366889 -5.4683094 0.49678957 7.364755 0.13951284 -10.0002365 3.639478 -2.6523902 1.8946538 14.948449 -4.0512705 0.6759083 -5.606498 -6.4884806 -2.3187578 4.336084 -2.3135686 -0.27313414 0.38553232 3.9305363 -12.390954 2.255677 4.1510344 1.038624 4.490441 2.765545 -1.4515978 8.486403 6.6789412 -0.54877126 8.386953 2.1180155 5.058451 7.9636464 4.205216 -6.1141815 1.5147074 -4.946332 -3.1802497 7.902607 -12.616598 -11.603519 -5.1244364 -9.114869 0.9984129 5.7289886 -4.877358 1.2441556 -2.1704278 2.2641823 11.608405 1.760453 -2.8031564 -3.0862498 3.279952 -1.3657001 3.0302458 0.41081962 -0.64246166 2.2173643 -8.364011 -7.408862 2.2723532 -3.2012064 -4.2525506 7.3226094 1.3722591 -9.934777 1.9136024 7.165684 10.746727 8.962586 -3.1409783 -9.098657 1.4721878 6.3340454 -6.424809 2.4961243 -7.89084 -3.866149 -2.0082738 -7.3316836 5.185832 -10.505269 -4.072278 -3.5942388 2.9685311 2.8493779 4.2670245 4.1377926 -2.9900444 2.7555332 10.36488 17.053118 -8.980949 2.83552 4.2691584 -2.9622786 0.026788905 -13.280931 -8.477767 -6.9571614 9.510492 4.3433485 -3.6170912 3.3373199 -4.110198 4.7833176 -3.0868003 4.109173 -0.5072072 12.889899 -6.4155188 2.132457 -8.814758 1.43234 1.9016745 1.5086467 6.345941	Eribaxaban is a member of the class of pyrrolidines that is (2R,4R)-N(1)-(p-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide in which the nitrogen of the 2-carbamoyl group has been substituted by a 2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl group. It is a synthetic organic anticoagulant compound that targets activated factor Xa in the coagulation cascade. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a serine protease inhibitor. It is a pyridone, a secondary carboxamide, a member of ureas, a member of monochlorobenzenes, a member of pyrrolidines and a member of monofluorobenzenes.
49852417	8.141787 20.865517 -4.878218 -19.404964 -3.4138427 -20.698198 -17.903206 9.189978 -17.096182 12.699836 17.69044 -19.644936 -2.7600164 4.5669875 0.70910954 -8.775402 11.534583 0.2591018 -18.621607 15.940135 -17.60896 -4.4987183 -18.436043 -18.89241 -8.926181 3.609474 8.894002 23.560017 -6.781316 -17.891499 4.921958 -2.2689464 -1.0350044 18.520178 14.450052 3.5147946 2.6077108 10.330771 -0.14771336 8.617171 -13.135584 3.477946 10.232171 -0.42031014 -13.808338 -6.099426 8.819584 -5.9071217 -6.977972 12.56443 18.04942 0.41702867 5.2237525 5.132379 4.925928 2.2828176 3.8744822 0.13347903 -11.280182 -3.9230437 4.421677 -7.4507794 6.512035 15.567078 -12.912738 10.072757 4.072356 3.8204985 1.6334064 3.9362278 -3.9015067 13.773409 -15.725979 -0.96764934 -5.4073668 -6.855578 -12.825107 14.102685 11.765952 19.985382 -17.362373 -13.974775 -5.0704284 19.242783 12.262838 -15.745252 7.0395 -0.46273613 27.965559 -7.683561 -0.955177 -7.0241895 -8.290545 12.778608 -6.5203905 9.156741 -5.840435 -4.503967 -11.660702 2.284046 2.1672692 -11.643456 -19.124765 -7.3055563 9.64478 -0.36989355 -10.334904 -11.671353 -6.703464 19.453056 -13.334521 -8.09916 -9.560486 1.3078885 20.251005 -17.259523 5.115924 13.543836 8.512231 20.060814 4.8138943 -1.2035936 -11.567684 0.8711088 19.432232 -25.987469 31.111092 23.352436 0.7646058 13.603288 23.613686 3.9691195 -31.078608 24.913866 22.54211 0.31826144 1.2616953 -3.2855966 20.360159 10.486095 -6.93048 -6.3275604 7.0672083 16.857204 21.305807 -19.36489 -8.905939 20.204483 -19.389488 5.0350146 9.062413 -3.9121213 -15.133603 4.9507008 -2.4211514 -6.8227572 15.1876135 6.0408607 16.475996 -16.93243 -23.602222 -4.5367556 -22.26524 -14.076195 -1.3434614 -19.450855 37.190907 14.185476 -12.796145 -4.1703095 -10.719069 2.4085076 15.162382 1.5896878 1.7962172 -10.717975 13.575721 23.609152 -25.681051 -14.46555 17.5923 1.7953081 -14.207405 7.8759556 14.605398 1.2223904 -6.3570747 4.063533 -0.20708835 11.819315 25.191711 6.6452565 8.120693 -10.551893 -12.223459 -0.10329742 10.42932 2.6635408 4.5360055 4.7494373 5.9747195 -16.646563 5.7480006 14.899986 4.407836 3.642601 11.5147505 5.806909 7.8290033 19.396357 3.911385 4.803708 3.707037 -1.1120579 15.372872 12.355933 -10.260763 -5.6291623 -3.0521762 1.5665369 13.77778 -12.16642 -14.772551 -5.765941 -18.813046 -2.034333 0.30559856 -2.9593744 -11.87794 9.657379 -2.0440652 4.598863 -6.9744534 -3.4488764 5.3077703 11.855687 1.9620984 3.790903 -1.0865879 -3.755856 5.0157456 -10.914728 -12.997284 -0.4970684 -7.9414573 -8.962427 5.3727856 3.6345277 -16.220242 5.494719 22.471724 13.902403 9.930337 6.7465177 -8.720106 8.484719 17.481165 -16.433714 3.6058984 -13.042582 -6.198598 -8.955702 -11.514482 3.5291343 -10.538821 -2.9606864 -2.5228121 7.0270376 17.063038 5.5305066 -6.6318846 -3.7111738 3.6242611 17.014444 27.55953 -14.744226 -4.15232 -0.45236146 -10.587728 -7.641969 -23.544489 -8.755067 -6.9912333 9.4777565 10.747931 -11.729683 1.003126 -4.3412547 13.757064 -2.754683 15.574386 -5.7253876 23.536963 -7.7281065 -1.1925582 -25.68506 4.7829075 -2.5745473 7.05738 14.151845	Ac-Cha-Gpg-Disc-Nle-betaPhPro-[S(oxaz)L]-NMe2 is a synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Disc, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence.
215	-0.33206207 0.42435044 -0.3981671 -0.991946 0.042058874 -1.3181572 -0.42422602 0.94712335 -0.41694176 0.9871817 0.36941263 -1.0378551 -0.09666229 -0.9247721 -0.75994265 -0.68434614 0.63492453 -0.7085227 -2.3198783 0.29175487 -0.2810259 -1.8483822 -1.1688932 -1.4711314 -0.1303031 0.17962787 0.2973744 1.6579673 -0.44409445 -1.497609 0.08617271 -0.7733415 0.31851792 1.0374655 0.81924665 0.96532834 -0.8798024 1.5402235 0.57135874 1.3377681 0.012343079 0.45551032 -0.026265927 -0.5116138 -1.7368276 0.20035222 -0.16722298 0.72495425 0.047002353 1.5734944 0.44937402 -0.07951079 0.35976303 1.1329933 0.49888715 0.03846769 1.0825967 -0.6541905 -0.029451586 -1.4426376 -0.49123833 -0.4577469 1.7600366 1.1377089 -1.8545079 0.9244958 0.9844688 0.2764534 -0.06144996 1.0587355 0.8296958 1.3208649 -2.1679292 -0.06962262 -0.684976 -0.21983346 -1.1743447 0.6869532 0.7861884 1.3843279 -1.9525102 -0.48265618 -0.78792053 1.4913849 1.4235017 -0.7706518 0.20318729 0.5118417 1.6060168 -0.080592565 -0.9954822 0.6606597 -0.4066349 1.4807581 -0.9434717 0.16043161 0.53337395 -0.46799183 -0.014688104 0.14000964 0.949082 -0.14743242 -0.69610614 -0.57171035 -0.6058002 -0.32549506 -0.31258416 -0.5087019 0.30393952 1.2281016 -0.7681707 -0.40369666 -1.6995025 0.09524481 0.854634 -0.8263669 0.71562195 0.9868984 0.24149843 1.4266714 0.20067263 0.36488312 -0.5498239 -0.053979814 -0.05473093 -1.5342213 2.0627778 1.4282974 0.12843241 1.2136736 1.9681166 0.07891467 -1.6465232 1.9550608 1.4074463 0.19382603 -0.6710903 0.833824 3.5176258 1.2962999 -0.58950365 -0.561475 -0.6920773 1.3195169 1.7674478 -3.0801518 -1.1148539 2.0720723 -1.9954907 0.4387334 0.3791954 0.29392487 -1.165381 0.6526329 -0.19255975 0.39053187 2.0798383 1.2130425 1.657569 -0.9356569 -2.1238341 -0.049948316 -0.89895743 -1.8486812 0.052170753 -1.0934933 1.9816267 1.6006151 -1.1909074 0.46981084 0.15192665 1.2898043 0.96978587 0.41285747 -0.0102368295 -0.9565177 2.4042695 2.1663184 -1.7467158 -2.0821645 0.96979773 -0.42154363 -1.4054831 -0.078852005 1.4075435 0.9365503 -1.033157 0.4422887 0.28299752 0.49288526 1.972151 1.5529702 0.78223217 -0.7212579 -0.5380799 0.22258912 0.7649076 0.97803026 0.52697384 -0.0050635114 -1.5099232 -1.1475194 0.57907116 1.2099714 -0.27267277 -0.30467266 0.6210053 0.53539646 0.30439013 0.81507593 -0.09326795 0.08201206 0.07705035 -0.8946496 0.65307736 0.83044857 -0.8831198 -0.6104683 0.49217188 0.59972316 0.10579433 1.6462276 -1.2781864 1.048831 -2.2210915 0.2760372 -0.8283044 0.5628699 -1.0494494 0.68382037 0.200857 0.8246764 -1.7513874 -0.94591725 0.42076945 1.4380096 1.2266417 -0.29481733 -0.637274 -0.48049575 0.47157893 1.2499083 0.047315747 0.17715108 0.29760098 -1.0237497 0.24151377 0.33408567 -0.6705034 0.19462603 1.2498868 0.3375638 -0.44058618 0.14790739 -0.2910084 -0.2099974 0.70391387 -1.3264288 0.60101175 -0.61810464 0.13242416 -1.5898196 -0.01834096 -0.32052386 0.9080122 0.3809349 1.0222942 0.72782326 0.95451194 -0.587477 -1.1066419 0.5133241 1.0958674 1.1466913 0.9686688 -0.017774016 -0.8408077 -0.5526904 -0.16915664 0.22634853 -1.7511451 -0.07392445 -0.04119669 -0.4713781 0.876552 -1.1306484 0.6316195 0.5457766 0.9628539 -0.50290585 2.5332212 -0.47688872 1.2277693 -0.44898915 -0.12463932 -2.520142 0.45003885 0.2085126 0.45393133 1.2723153	Aminoacetone is a propanone consisting of acetone having an amino group at the 1-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a methyl ketone and a member of propanones. It derives from an acetone. It is a conjugate base of an ammonioacetone.
70697788	0.29528105 7.1322665 -0.1315587 -1.2184631 -2.8601904 -10.459424 -2.6558962 -0.22130398 5.441517 5.025288 2.6996138 -3.3910518 -3.0805976 8.340322 3.1708386 -2.167556 6.5822186 -2.9866452 -15.555759 4.988121 -1.3602202 -8.632003 -7.406747 -4.805392 -7.4260993 -0.37317914 2.4431777 9.335721 0.6858274 -3.609454 1.0840713 -1.3258297 2.7039828 5.4474998 12.57727 1.2682147 -0.55991995 5.164665 0.6878819 -2.4202204 -3.650374 2.1931393 1.2029517 -1.7090313 -2.239016 -1.6785134 0.68448615 1.638316 -0.04444488 10.239558 6.442992 -3.1492238 6.721079 2.1310928 7.1754084 1.2524844 -3.0063386 2.4649131 -1.5839629 -2.396441 2.351493 -3.9668996 -1.1102042 6.524974 -4.1120777 0.53247887 3.1553986 2.1431148 1.715385 -4.7515717 1.8182843 4.2877035 -6.173697 2.2360196 1.1719481 -3.1036131 -10.676886 10.235336 2.067142 1.2439153 -5.4651194 -3.831087 -1.0683191 3.3254526 2.9513493 -2.3426273 4.177861 -1.2464488 7.568677 -4.9132295 -0.058045506 -0.81398594 1.488673 1.339355 -2.572454 -2.1520143 5.06034 1.2091064 0.29798776 -2.9340897 5.6644764 -3.340438 -9.586064 -1.6965208 4.8595905 4.567437 -1.1263833 -0.18278839 1.1630532 3.2570732 -4.2753673 2.3436608 0.029838905 -3.7206047 7.5281477 -6.2704973 -4.407621 3.2622974 6.9050794 7.423119 6.231515 1.7549443 -3.6984503 -1.9204009 4.4928145 -14.634721 11.031225 6.033653 -7.213001 7.5078726 1.2760066 1.3185883 -9.513367 8.1655035 14.8024235 2.7211115 3.481096 0.46154743 10.286916 10.27967 -5.013045 -0.30266312 1.1819382 5.0492516 11.766189 -8.456219 -5.3399067 9.310453 -9.18664 1.2436341 3.496268 0.56004703 -10.006543 4.118141 1.5408903 1.1038209 9.673872 7.2174234 11.187847 -5.380514 -12.144802 2.438171 -4.3895063 -3.834021 1.8305875 -1.0536093 15.900183 6.3012843 -6.6511526 -0.19601852 3.651754 8.248575 4.653946 -1.4982781 -3.069824 -0.27236098 7.637578 7.6387234 -1.2351357 1.5205636 -4.79385 0.8475769 -8.837113 -1.1560454 2.1822648 -1.8853368 -0.2870168 -3.2643292 1.7400613 -1.2385154 4.0896387 5.6526747 2.6874797 1.8597679 0.80127275 4.5604405 4.3347354 -0.37007284 2.1309583 3.8566349 1.6000996 -1.3180822 2.979655 8.677031 3.7384796 -0.09153197 -1.3192008 -3.5583487 1.0054703 3.3453214 0.29193193 0.15537468 -2.4802303 -5.748572 -1.010377 4.393429 1.2764823 -1.1610491 3.1798096 -2.747996 -0.10787683 -0.59718513 -1.9348619 5.6002426 -4.1735563 -3.718253 -4.698328 0.36683875 2.2223294 2.181415 1.955333 1.6285597 3.8556514 -0.67083204 -0.557938 0.18211561 5.5168476 -0.7160441 -8.799762 -6.415717 -2.619454 -3.3783557 -3.0023432 -2.1931093 3.581565 2.0648174 0.36230788 -2.119501 -2.4002998 -0.8541055 3.0416045 3.417443 -2.5147595 3.4228175 4.192068 2.9305782 3.0531564 -8.8519 -4.1905727 0.3057156 -4.706456 -5.286682 -0.23407632 -1.0209631 -2.3606966 -1.0591381 4.9979405 2.3131933 4.888082 -0.31091362 -1.2162969 -0.61299527 1.0028143 3.4835157 8.104695 8.034561 -0.18635084 -1.3166556 3.4519534 1.8833804 -6.797232 0.63380766 -2.0171602 1.1555502 5.566242 -5.1005335 -5.602393 -2.610687 9.933304 4.5929313 2.684404 -1.6101177 12.33227 0.0199873 2.850128 -9.605572 1.415677 -2.098977 3.6643155 4.0303683	Sibiskoside is a monoterpene glycoside that is geraniol-5,10-olide glycosylated at position 1 by a beta-D-glucopyranosyl group. Isolated from the aerial parts of Sibiraea angustata, it exhibits anti-obesity activity. It has a role as a metabolite and an anti-obesity agent. It is a monoterpene glycoside, a monosaccharide derivative, a gamma-lactone, a terpene lactone and a beta-D-glucoside.
25202681	-0.40354884 8.417718 -3.1191916 -6.7185497 4.5924716 -9.141014 -10.23641 5.6500206 -6.2616367 4.9316235 6.7483506 -11.237807 3.0747347 4.6443048 3.0248334 -7.0221877 0.3161599 0.7319543 -12.495112 4.608783 -7.54312 -2.727185 -3.242826 -8.04285 -3.1397667 1.4299608 -0.14700252 7.896377 -5.191913 -6.921831 -0.89091575 -0.8309683 0.5999874 5.532248 4.7085013 2.7774038 -0.82484066 5.57407 1.4667991 2.2968183 -3.2260158 -0.5922535 -2.4792974 -3.3854089 -7.587726 -3.801932 4.8085175 -1.3862996 -1.4877187 6.840088 6.616962 0.6479315 4.395852 5.552866 0.4485355 -3.113023 -0.6383016 -4.947066 -7.0955048 -3.1083996 -0.9489112 -2.948829 2.8533077 3.8427236 -3.3619542 4.463574 0.028248668 2.5151284 -2.495981 3.3776953 0.17609683 4.1156387 -9.100291 -1.752733 -4.345041 0.41883636 -5.729712 4.164561 5.1682234 12.157536 -1.3969184 -2.2250738 -2.0910974 6.917122 -1.1593757 -0.9742377 3.3582788 -1.0783914 7.9048557 -1.7381 -3.9029167 -2.435075 -2.3631027 0.5067134 -0.041007996 1.2089137 -0.8050817 -0.009128302 -5.6371837 1.8906063 -0.15946141 -2.2778127 -6.9495525 -2.8449829 3.5782368 -1.5987204 3.7265406 -4.3555646 -0.91570157 5.028297 -4.345209 -4.975721 -7.6786537 -0.7910197 9.042768 -5.852839 7.9061327 3.5656142 4.336838 10.641934 7.6992464 -3.1809795 -8.474313 0.97977245 8.996647 -9.870281 12.42042 7.901038 2.4355159 3.1415634 13.324729 -2.2897534 -8.217416 6.036189 9.777234 1.222367 -2.4105456 -4.908504 8.784329 7.2937517 -4.57382 -3.083584 0.12699583 6.335146 9.662034 -10.032967 -3.0161293 4.3710747 -12.916355 2.5585353 8.0192585 -1.1829175 -13.961112 1.33207 -1.6514106 -2.8181129 7.1305833 3.415496 6.0556116 -9.298079 -3.6839454 0.708342 -5.087153 -7.8036056 7.187979 -6.8101425 11.236581 4.9345117 -2.9482477 -2.526847 -4.3111744 1.0443553 5.750386 -0.78937966 2.513921 -6.0764084 5.6373467 3.2012634 -7.158795 -8.938327 8.992748 -1.2988421 -3.2850256 -2.578203 9.196685 -0.9725499 -7.6591635 3.6212618 1.9349176 3.5547614 14.195496 4.1936913 -2.9916863 -2.7424035 -6.8747745 -1.5692083 3.2616096 0.0748849 1.5342441 -2.2245705 0.7972937 -11.157951 3.7094097 5.254062 -3.232716 0.9992245 2.64172 1.8315811 9.466919 6.1972237 -1.921448 9.168257 4.295421 0.9858928 6.3426867 4.4951744 -3.3407395 3.2132452 -0.79281884 -2.2252767 1.5444736 -10.460023 -7.4720244 -1.2496269 -12.527079 2.1849988 3.1630943 -7.200081 -1.2959998 -0.35115838 -3.680884 6.2762733 -1.1989634 -5.545936 1.9946337 3.7665582 5.177535 -1.0987244 4.4846005 0.24655032 3.0701623 -3.0901191 -3.2395127 -1.330299 0.5381544 -3.5929513 4.038683 0.5168902 -3.1278296 3.561898 5.64172 3.5993204 2.4352186 2.4959269 -4.4674234 3.48749 5.7599497 -8.887802 1.399245 -6.6175523 0.9240735 -4.801594 -7.487215 2.8888254 -1.7508657 2.1698265 -1.0954158 4.828633 4.0001187 2.9793446 -0.93289053 -0.95311624 4.087336 7.800459 10.423625 -5.382022 5.9491177 3.635457 1.0098032 -2.1216788 -4.235454 -8.165753 -3.755761 5.1273017 7.7644777 -3.8296063 3.952249 -1.6967659 4.4115205 -4.870047 6.8364005 1.5889896 5.823505 -5.1402965 0.7499292 -7.002096 1.9666511 2.6320662 1.2344476 5.162983	Oxidized Cypridina luciferin(1+) is the conjugate acid of oxidized Cypridina luciferin arising from selective protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of an oxidized Cypridina luciferin.
17110	1.4103321 3.3195314 -2.9485698 -4.1952944 1.9766963 -5.3277426 -4.9877744 3.6260972 -6.4007325 5.604405 4.575792 -9.74037 1.2703763 -4.1380515 -1.7345066 -4.010902 0.12290439 0.99249035 -9.990801 0.11935113 -3.1067672 -1.8907996 -0.64171505 -9.288524 -1.1784018 3.7144256 -0.44349298 6.390722 -5.619101 -5.7967563 0.22083405 -1.824235 -0.35453415 5.582699 4.248949 2.7928147 -6.451153 8.436227 0.729035 5.955627 -3.383729 -3.3746622 -1.9232876 -0.7378201 -8.446361 -1.2121686 -2.418611 0.96964526 -1.7179716 5.0753307 3.947716 1.9316561 2.8863277 4.5210085 3.3432739 -3.7455776 -0.1477857 -2.0483947 -0.96419 -3.7819943 0.582241 -7.3909836 2.441332 8.329656 1.7752683 2.3791351 1.3524476 0.64501446 0.21420461 0.46013498 2.2598147 -0.21688251 -6.833405 3.046995 -1.9237725 -1.3043538 -1.2299939 2.591716 1.669801 4.0325427 -5.693855 -3.0849018 -4.1400557 7.6851206 2.004805 -1.6911288 1.6901878 2.1996286 8.566966 -3.20676 0.5848769 4.969485 1.1684012 0.89870244 -0.5999898 -1.1777008 0.6593832 -2.8220885 3.2806106 5.0778327 4.611993 3.2681692 -4.6270766 -0.39907184 -3.5629292 2.4161594 2.525098 0.8876492 1.2126161 6.601671 -3.9007115 4.6904736 -6.3825016 -0.7213251 2.768806 -2.6470506 1.6662459 2.9148648 3.305473 7.0621924 6.1069546 1.417356 -4.250185 -0.11210701 0.9896482 -8.26486 6.457456 8.843074 2.2974646 4.27365 9.308092 -4.266404 -3.0816617 5.0672545 3.7472825 -3.3829064 2.0529432 2.9274526 11.345172 0.562894 -4.677539 -0.7658383 0.6800914 3.2161572 9.245679 -10.594532 -5.291167 9.260953 -7.5962253 1.331861 2.4901106 0.17735612 -3.3606257 1.7292432 -2.228665 2.0719657 5.7688084 7.8568673 10.600696 -0.8832553 -8.175741 0.5694127 -3.572686 -5.5575376 5.6924343 -0.70689434 7.3552246 7.045671 -3.8677773 2.9465754 1.3020127 6.769323 0.22473957 1.5477705 -1.0029644 -1.8542466 10.246423 5.267026 -9.318423 -11.160944 1.6959728 -0.109239444 -4.932613 -0.6977798 6.0936055 3.8819914 -2.710043 -1.1511875 4.9536653 6.2336416 5.937715 9.111905 -0.8577358 -0.2911707 -3.4920719 2.3671508 2.2160387 4.5659437 4.806683 0.46901032 -6.0833883 -3.489503 1.4840062 4.077628 0.07307017 -5.0485935 2.0091543 1.5739934 1.749627 2.0189178 -3.6031597 0.98528314 4.2409587 -6.715365 2.363602 0.68100035 -4.8984895 -1.7740905 5.9636493 -1.5776546 -2.116636 2.172175 -3.955897 4.045733 -13.30054 2.9061759 -4.1780863 -2.2922206 -6.942872 5.52848 -1.2901156 1.1081464 -5.913076 -2.5021346 0.2688645 3.6716685 7.2399306 -0.6604796 -2.1166413 -0.4034851 0.5686901 -1.063618 2.0567777 -0.14620465 0.4541082 0.16718532 3.4537868 -1.4314134 -1.4781388 5.5762143 5.396422 -1.8091917 -2.5456998 3.7591321 1.2479258 1.1837871 3.591246 -6.6828556 -3.5849485 -3.49903 1.6507707 -5.2342196 -1.7136698 -3.8834944 3.9962296 0.46132353 0.65383863 -1.070502 5.3579626 -1.5456437 -6.2140756 -2.3439112 2.5126014 2.5028465 -0.8266121 5.3172565 -2.770527 -1.4049699 4.7817326 -1.5984796 -3.9912233 -3.126653 -1.0645111 -3.1860387 6.0963163 0.4552028 2.5908234 -0.46525064 2.847605 2.129322 6.932476 -0.7094443 3.9801903 -0.30495182 2.184298 -6.9690404 4.088646 0.6699125 3.7569907 5.1457953	1-dodecylguanidine acetate is an acetate salt resulting from the reaction of equimolar amounts of 1-dodecylguanidine and acetic acid. It is used as a fungicide to control black spot and foliar diseases on apples, pears, peaches, nectarines and strawberries. It has a role as an antibacterial agent and an antifungal agrochemical. It is an acetate salt and an aliphatic nitrogen antifungal agent. It contains a 1-dodecylguanidine(1+).
11294	0.13052623 9.15192 -7.389511 -2.012692 2.60727 -7.4902363 -11.16597 3.3395228 -9.995802 10.811086 9.33485 -7.8382826 -0.24672973 10.811266 11.316426 -4.9878597 2.3894198 -0.15852934 -12.174927 4.4332356 -6.437498 -4.691692 -0.48575363 -2.6487544 3.1593707 0.010993481 -4.4185104 6.8788977 2.1182227 -12.563142 -0.41628653 -1.643768 -0.043680698 4.455971 2.044845 4.0080256 0.6119881 6.9430275 0.73855925 -2.8818862 -3.088559 3.4714565 4.051672 -8.440676 -0.37261534 -1.0784624 9.91801 -7.4243603 -3.5388556 4.1597466 11.327621 -3.3348093 9.394643 3.1053524 0.10793236 -0.56682825 -3.1238635 -7.8076844 -7.3416266 0.35406858 6.052615 -2.227864 -0.83815855 0.4904925 -2.8522155 4.206721 0.7818183 -0.6778143 -4.1550694 1.5957416 -1.5633347 0.25566602 -5.7344246 2.5075126 -1.2783924 -3.3687055 -2.3314734 3.606017 9.025145 5.1730423 4.787816 -3.7190447 -0.7338268 1.0591465 0.9336401 -3.3996832 4.8154244 -3.3424997 6.051723 0.02446483 0.7439876 -6.2444415 0.117188096 -1.5537641 1.9852093 2.3691545 -0.73209584 -0.62697834 -6.2821083 -3.0288718 -6.7985296 -6.722704 -3.7034154 -1.9171891 4.4226313 2.0100114 0.49990404 -7.409338 1.8195754 1.6383543 -8.249889 -3.9876752 -8.17145 -2.784421 6.392945 -0.26564264 5.04858 3.2183342 -2.8491242 6.3726354 4.710219 -4.153674 -2.5924368 -0.5818984 10.929407 -9.844556 5.980247 7.9546247 0.09140345 4.6392217 8.37766 -0.025162108 -10.245252 1.8376895 2.5564137 5.54299 -1.6427606 -7.491827 -1.6743479 3.5982099 -4.2743034 -0.38882655 0.47137704 1.9354147 10.157274 -3.693059 1.179176 -1.1117147 -7.245397 1.3548467 10.278153 -12.51103 -14.477262 3.609549 -4.3906126 -4.749321 1.655828 -1.9816194 1.5757405 -7.1845207 1.7751613 -0.9719073 -6.293921 -1.4558067 9.467653 -2.0634556 9.829284 7.460832 -6.3489623 -2.2761958 3.1548004 1.1644709 6.7253 2.980403 7.545899 -5.615386 7.0646772 0.2549859 -9.616701 0.9731015 9.782483 3.3748813 -7.5492926 -5.732103 4.038091 0.33133227 -15.125372 8.794617 -3.305939 0.62376195 8.903689 -2.032198 -1.5698485 -0.97104394 -6.1120553 -5.5637 7.30909 2.9043117 -0.25193992 3.1940625 1.1743486 -15.168073 -0.20842704 1.5435879 1.8193996 2.2680252 2.90916 -3.5869741 5.98555 3.9743848 -5.453805 13.985984 5.612791 0.65915763 7.8582067 0.9630913 -2.7889805 6.230863 -1.6900948 -6.2937045 3.0606108 -12.699799 -7.8216367 -6.0048246 -5.5614076 0.34364748 10.137825 -4.3369975 5.5937743 -3.881834 5.794129 13.767156 3.4781656 -4.437346 -1.2661276 3.0950234 -5.8148885 -0.5861863 1.6680609 -5.7668447 -0.4141391 -4.101329 -4.148368 1.9839045 -8.721975 -3.5854445 6.520588 1.3591043 -8.554757 2.6930733 1.3657312 8.746343 7.380638 2.1450703 -2.7288017 0.80369806 5.324968 -0.8944545 0.23171917 -10.329623 -0.0295275 -0.9049594 -7.659738 4.0097075 -8.16553 -0.80634785 -3.165358 -0.910867 1.1516368 9.303525 1.4435132 -2.4791632 1.1021857 8.680491 11.707823 -9.873225 3.9154086 9.824817 3.33136 -2.4102008 -9.31796 -8.034828 -2.4270718 12.098339 4.77961 -2.0858247 6.2933693 -1.5522084 3.7889662 1.7066209 -0.10981138 4.0784435 6.8827605 -3.658598 3.179006 -4.9575524 5.0069366 2.944526 0.5831821 5.0464277	Malachite green is an organic chloride salt that is the monochloride salt of malachite green cation. Used as a green-coloured dye, as a counter-stain in histology, and for its anti-fungal properties in aquaculture. It has a role as a fluorochrome, a histological dye, an antifungal drug, a carcinogenic agent, a teratogenic agent, an environmental contaminant and an antibacterial agent. It contains a malachite green cation.
245468	2.812216 3.9183831 -2.0208151 -1.1946149 -0.31311035 -6.280873 -5.9226832 0.22461596 -0.5061345 6.480937 4.935042 -5.7573595 -0.58521956 9.545391 5.204879 0.42954892 6.788004 -0.7838439 -7.799989 4.8866673 -4.8966775 -6.5910954 -3.8121064 -2.4625964 -2.7493558 2.4743376 -0.1856944 10.11759 -0.28254312 -4.2645235 0.5093595 0.68243253 1.1151669 4.318015 5.2809095 0.18634179 -0.009792216 3.631811 -2.0072834 -0.7479588 -4.7020807 2.0998013 8.077376 -3.0021892 0.9458537 -3.049437 4.546445 -2.974605 -1.134 5.3267913 5.274323 -2.449477 4.882204 -0.49783581 0.6965615 4.558348 -2.7364225 1.8119694 -2.294523 0.2253447 2.9357128 -4.3094954 -2.9816856 4.626899 -2.0336647 -1.8940117 0.23463187 3.5511198 -0.26603487 -1.4688812 -2.0578632 2.9564676 -2.7185462 0.2616401 2.113864 -5.2950454 -3.0948608 7.728879 4.678723 4.2195387 0.23007324 -2.279497 -0.35944617 3.6030626 1.6352605 -5.2500925 3.9081075 -3.9734168 8.494254 -3.2544432 3.1287727 -4.0719023 -1.9532648 0.8691152 -0.25728363 2.3245163 -1.2815825 1.2492819 -5.668351 -1.985249 -0.2869723 -7.371712 -7.6034408 0.06668559 7.3537154 2.5181973 -3.712729 -6.2567115 -2.4760444 3.7784858 -5.442497 7.149577e-05 2.7362068 -0.78155315 7.2534494 -5.5568323 1.9947913 -0.4084539 3.6264417 6.013109 2.7768147 0.9915817 -3.9569588 -2.168119 8.051933 -8.535736 6.7138424 4.375458 -3.8893096 4.3694687 3.0158632 2.3664067 -7.9006586 0.82992524 7.713407 4.646857 2.3410287 0.11589832 3.6197987 5.7034435 -4.495707 0.006775122 0.83749133 3.3858495 4.5341473 -3.489133 -3.4753463 1.7148156 -5.0289116 1.5887285 2.4942768 -3.6060002 -7.775479 2.0363107 0.90787446 -0.40506098 5.3184943 1.8167361 3.0274222 -4.8536906 -4.2013946 0.50827116 -4.647868 -2.5092142 -2.8989425 -1.7758998 8.829367 2.1332102 -4.0979466 -3.7479684 -1.1402804 2.3251462 3.7397175 0.15148108 0.19761908 -3.0820231 0.18396777 3.8219879 -3.1910205 3.4272747 1.4472177 3.4115422 -6.965672 -2.3271894 4.6324534 -1.5528667 -4.62942 0.35033375 0.2106757 2.577237 6.4311852 1.6613747 1.6189244 -2.7000365 -1.5289092 0.514876 5.212161 -0.33451733 1.0542638 2.6299195 3.8221471 -4.4905887 3.087317 3.766847 3.030203 2.8474226 1.3616781 -1.5905648 2.655776 4.392104 -0.9969599 3.3971655 -2.117011 -3.6716487 2.648968 2.0069067 -1.1740693 -0.761487 -0.82581943 -3.3519673 4.1206136 -8.04504 -4.105469 -1.3109514 -1.1046946 -4.651985 0.08386263 -1.2596596 0.8825898 1.4645905 1.878216 4.047931 4.6753387 -1.5960066 -1.3364811 1.9547477 1.304132 0.9978691 -0.8031326 -5.8460374 -4.160713 -3.6354525 -4.5413074 2.1829004 -3.7444735 -2.069003 0.6912215 2.346124 -3.6823168 -3.1944108 1.3181858 4.4380918 -0.8644023 2.9989543 -0.08631155 4.3119254 4.6129513 -4.3769417 0.045660645 -1.2960483 -4.7268972 -0.15113789 -4.732361 0.8429099 -7.177292 -3.4666834 0.22624217 -1.8448682 2.425269 2.657381 -0.1121586 -1.821003 -3.395245 6.354209 8.240659 -2.9333215 0.8300335 1.612538 -0.34352174 -3.7621524 -7.160131 -5.4990225 -0.37720358 3.8136415 1.9127464 -5.6999335 -5.123317 -1.2365633 7.168229 3.122795 -0.82619363 -0.48902118 9.197991 0.16822758 -0.81149197 -7.0586452 3.6079168 -3.2793865 0.76883465 4.795647	6,7-didehydro-17beta-estradiol is a 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 6 and 7 of 17beta-estradiol. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from a hydride of an androstane.
1757003	1.3764673 1.6325197 -0.6628586 -4.7419534 -3.7421653 -3.321369 -3.1898694 1.5145295 -2.9889085 5.0068 6.232487 -2.8653107 4.287762 1.2909386 2.5011432 -4.267966 3.23104 -0.6946744 -7.264102 -1.6809803 1.2079182 -3.6389813 -1.9618583 -5.0910034 -3.266505 -1.2885554 3.9518073 9.189507 -2.3494508 -4.5625987 -1.1366599 -0.3705669 0.00818257 1.6059772 6.250302 3.6002197 0.98306334 1.675166 2.202975 0.68902224 3.8130603 0.07029861 -0.2840176 -3.5598538 -2.6826022 2.4238865 -0.380553 0.17113972 -0.32004735 1.6676381 4.6843877 -1.1266897 2.459125 4.2743125 2.155607 -0.6385094 -2.0282323 -0.8320398 0.16048703 -3.7090807 3.1116211 -1.713734 0.6294386 5.3061075 -3.5413573 2.7951488 2.4173257 -0.847123 3.7562904 -1.5657215 4.532127 1.7804879 -7.330248 0.4975416 -2.1883116 -0.33422723 -5.510993 1.9208527 3.0328326 -0.13289994 -3.6650589 -0.1822467 -1.6329728 4.521216 1.921565 -1.1587 -1.5973282 -2.6657815 3.1097455 -0.7083201 -0.7039002 1.2771078 4.4088435 2.028915 -0.7328672 -0.07264078 2.6774995 -0.6696501 0.16549525 -1.4560206 2.7658575 -1.7612292 -3.3007662 -1.8746575 -2.464278 2.8877947 -1.4100177 -1.0230556 2.6846862 2.003707 -1.4152799 0.9487312 -7.0344124 -3.0834525 -0.82775986 -2.6380558 -2.389911 4.568609 2.6925416 6.4830384 4.145566 -0.023282737 6.777002 1.3214223 1.6850183 -7.913411 5.3020606 4.7360144 -1.5250388 4.54509 2.5759878 -0.6749005 -6.5433774 3.9003518 4.3612547 -1.569853 -0.84921426 1.1731145 10.470273 5.980253 -2.495805 -0.44835383 -0.84913284 3.9877229 3.7932048 -12.935542 -2.602159 2.2168102 -5.3192663 -0.40069944 -3.9158304 -0.53492266 -7.3626566 3.7559862 3.6904514 -2.5027728 0.90471244 5.314627 8.045947 -3.6168468 -7.500876 3.2097347 0.32239902 -4.904323 2.022633 0.045521773 1.0043162 6.8997636 -4.9133687 0.8186891 1.5001366 7.5668373 -0.65113676 3.5606399 -3.1592033 -0.965243 6.67978 5.64898 -2.604214 -2.9867105 0.96688414 -0.4116153 -5.7935915 -0.30501336 2.5210962 1.2485025 -5.285574 0.84067005 -0.84844625 0.48854837 1.9978944 6.153088 3.3291824 -2.123801 2.698141 2.0982797 5.9461737 -0.42227188 2.6762881 3.0974903 0.5790194 1.0196899 1.0492864 2.7309937 -1.729354 -1.8292122 2.3647194 -2.9166903 2.711654 -0.5903091 -2.6583178 2.3208497 1.9349666 -4.218531 3.4421844 -0.8481821 1.7991716 -1.9959258 2.7034044 0.02358915 0.21316838 6.2526827 -4.4724274 1.9711434 -5.162652 4.4736676 -1.772203 1.9606278 -0.5311495 2.8305626 0.9521397 2.3198183 -1.9358437 -3.6037 1.6932834 -0.1275126 -0.1716735 -3.9877958 -3.9566698 -5.5393248 -1.0273435 2.7356966 0.41835648 -2.2712798 -1.6087241 2.6045895 -0.7923055 0.88578904 -2.8530173 3.9101899 1.6263707 0.62525994 0.29219842 0.89182764 0.45863634 -2.4790628 2.9063382 -1.0394341 -1.4718552 -2.205933 -0.430979 -5.284402 -3.2853367 -0.50213164 -1.4534314 4.8494816 3.3489997 2.4321282 2.856031 -1.5244185 -2.5582278 -2.5152338 1.9895705 3.5274625 -1.7663574 2.6314163 -0.7014028 3.174143 2.479611 0.073412195 -7.4969473 7.1746206 -2.5538878 -0.63490236 2.0300765 -0.044648618 -0.075457156 0.28835416 4.742594 4.472025 4.818633 1.9766737 1.8708124 0.7438142 -1.4400597 -3.6288013 0.46904624 2.0329587 2.095842 1.5269442	Pseudoionone is a terpene ketone derived from ring cleavage of the apo carotenoid beta-ionone. It has a role as a fragrance. It derives from a beta-ionone.
184679	-3.556861 2.8624158 -2.0327625 -2.0129075 0.39504215 -9.391671 -3.7709749 2.762567 -2.3639977 1.687708 5.868691 -7.5590925 0.017137568 6.042624 4.8064184 -2.072054 -0.20605342 -0.6950941 -10.065777 5.297282 -7.301312 -3.6416988 0.6484781 -6.5601907 0.11048986 -1.1172261 -1.5995024 6.4272203 -5.0974007 -3.3831491 -1.6835403 -1.8708067 2.2388642 5.099514 -0.14861108 5.065641 -0.18416972 3.517153 -0.84966195 1.2705991 -2.5969331 2.7986932 1.552339 -2.0739079 -2.3187392 -2.0406694 7.6624026 -3.264356 -1.5641401 5.674106 5.2282357 2.1200004 3.382864 3.0391636 -1.0458112 1.4149275 -4.975422 -1.2939751 -2.8907354 -1.1971326 -1.6049805 -1.5222832 -0.7657964 1.967809 -4.273801 1.6780912 1.4174973 0.26712266 0.6334578 2.0448523 2.1700108 2.5097065 -0.9020474 0.61679703 -3.5068636 -2.7859776 -6.4745026 7.357431 5.7352967 7.76783 2.067214 -3.378045 0.19163275 0.4355481 -0.23128696 -2.640287 -2.2728035 0.73430955 7.3772206 -1.2160184 -1.8116859 -5.9856396 -2.879429 2.8499947 1.1543697 1.6155553 3.27405 -1.4433855 -5.9050426 1.4921598 -3.836868 -2.3757265 -5.520368 -1.0084304 2.1660173 0.27504572 -2.533584 -4.8321095 1.1173855 1.3721505 -5.72178 -3.6100743 -2.7095044 -1.9685103 4.588218 -1.9227611 3.0820274 2.2912722 0.12369672 7.0062504 2.305212 -0.27438956 -5.39381 -4.2605534 6.5823193 -4.9005156 6.2874174 5.6116567 -1.4792322 0.23736441 4.2372303 0.29947138 -5.7497244 1.5591247 5.0669365 2.8460414 -0.70902616 -4.344913 2.891806 3.2582355 -4.6571584 -0.16908064 -0.87221193 2.2933793 10.984967 -5.2895164 -2.656616 1.7759038 -3.6795971 1.333635 7.208801 -5.6096973 -7.126341 0.3427654 -0.33406547 1.4704521 4.1599765 -0.26548436 1.4775045 -4.773503 -1.0767162 -0.56755924 -3.5041873 -1.0956892 3.5787125 -3.3893428 8.619484 2.6823761 -3.476453 -3.456945 1.5229093 0.78585005 5.140783 -0.52078885 1.4855738 -2.1994512 6.564801 2.4789426 -5.3270626 -1.6771281 4.9133463 1.7170155 -6.082822 -0.122871056 4.310655 2.4252849 -5.127428 2.0754962 -0.45902908 1.2352961 7.4568205 0.6249953 2.2381094 -0.7267309 -3.8409038 -3.4862962 4.763293 1.0727783 -1.6918505 -2.2111325 -1.5148364 -7.997132 3.9827821 3.9706225 0.45763093 2.1864853 -0.030337766 -0.8735891 5.292122 4.516977 -1.970667 3.3624136 -0.9127843 1.7995738 4.8265934 2.180626 -2.6138828 1.5758702 -0.57495654 -2.6239607 0.019940078 -5.211789 -7.882004 -1.52353 -6.227387 -1.029763 3.459767 1.8868761 1.0219494 -0.2986192 2.7198493 10.538401 0.69889 -2.1980562 -1.9686599 -0.36079842 0.40333402 1.3624698 -1.4634311 -1.5709656 0.07338494 -3.1233242 -1.5428348 0.34993827 -1.0090109 -1.6268812 4.030266 -1.4243059 -5.3449173 0.64229864 1.6273593 5.9258275 3.4058826 0.0032367706 -5.9931946 -0.015688194 2.9515553 -3.6948159 1.1522118 -3.4854858 -0.6564217 -3.2807553 -1.8698747 3.2532892 -5.172695 -1.5407019 -0.5095816 1.2717052 0.99093056 3.422941 1.8637465 -3.3879116 -0.04271549 9.122444 10.997165 -2.4873848 2.396797 2.3781157 1.8515079 -2.0516562 -7.907078 -6.1823587 -3.6020036 7.464894 6.650468 -4.413766 4.29836 -1.2141973 6.817294 0.6585168 5.161743 -1.5605143 7.3878117 -4.111483 0.0441463 -4.5156345 -0.98094577 -0.8616238 3.9515634 3.3249993	Desmethylnaproxen sulfate is a member of the class of naphthalenes that is naproxen in which the methoxy group has been replaced by a sulfooxy group. It has a role as a drug metabolite and a fungal xenobiotic metabolite. It is an aryl sulfate, a member of naphthalenes and a monocarboxylic acid. It derives from a naproxen. It is a conjugate acid of a desmethylnaproxen sulfate anion.
445212	2.2688968 5.702794 -1.6312135 -1.983524 -2.171856 -4.589443 -1.9357078 2.366748 5.667798 1.4767683 3.2198167 -5.5148153 -1.1602083 10.586319 0.14095664 0.113785595 6.675153 -0.6291766 -10.696898 5.360964 -2.681119 -6.1591887 -4.891053 -1.8128943 -3.8437228 -0.16100189 0.50623167 6.7482986 -1.0979865 -5.248214 0.6769423 -0.39431936 1.8002106 4.5417356 6.6433444 1.4966373 0.15519562 4.924104 -3.4719365 -1.0638397 -1.1951977 2.1157687 4.190254 -3.3164854 -2.7840352 0.10298841 1.1066496 0.93557537 0.64082175 2.1877422 4.6135497 -4.040255 2.082173 1.8006568 1.2237875 -0.29700357 -1.5541986 -0.329992 -3.359483 -0.7169378 1.3755834 -1.0316112 0.33815897 5.1273785 -3.948555 -0.78601384 -0.5995786 4.8226376 0.45040202 -1.5470905 -0.5619874 1.7849852 -3.923536 -0.55926996 0.31918618 -2.445905 -3.717858 5.5668397 4.9709673 4.4221253 -2.1411402 -3.9758768 1.7035224 5.069642 -1.7432986 -2.8245885 4.7698574 0.9570029 6.0755086 -4.887834 0.12531346 0.34294194 -0.5207079 1.3416166 -2.6270237 2.9036896 0.94136363 1.0008037 -2.6781292 -0.68335164 -0.49150503 -3.4270475 -7.303698 0.27840054 5.9082603 1.0905361 -0.104399174 -3.595152 -2.2856822 5.5732074 -4.1327596 0.59287727 3.0087383 -1.240406 7.262159 -3.7538917 1.6724497 0.35991174 3.6779785 4.8390627 3.5205002 0.74201256 -7.5769477 -2.9294267 4.947504 -6.6054764 7.307719 2.7419894 -0.79672194 5.8272014 3.192459 0.9476315 -8.390414 4.563622 10.774945 1.5354915 5.70703 1.2429699 7.139368 8.55089 -1.2888895 -0.9444478 0.6662738 2.690876 7.3786116 -2.3776846 -4.4108 6.9270577 -3.8661926 -0.115535654 2.596128 1.4827709 -9.803049 -0.046941847 0.056955613 0.08525407 6.9506817 3.392946 3.8790374 -3.817982 -4.7505403 -0.7573743 -9.181977 -1.8052473 -1.950455 -4.498671 10.376839 3.5481238 -5.5553217 -1.8330486 1.2170031 1.2577201 5.145495 -1.9716107 0.117100194 -2.113961 4.081 5.0953555 0.64705735 3.5710795 -1.424584 1.0775217 -3.116708 0.37083608 3.5380156 -2.8001568 -2.0259817 1.1042149 0.76159084 -0.6788222 5.989173 2.8880048 0.610244 -2.3609722 -0.97836185 2.7794387 1.6884165 -1.9578218 -0.6636651 1.7313528 1.8552976 -2.2117338 2.1950746 4.00278 3.804633 2.7364116 2.8789933 -3.2169418 3.514451 4.4209113 2.4289737 1.9720666 -2.2607827 1.011913 1.2184495 1.8516927 0.38479197 1.8228993 -0.8215866 -2.2853494 -0.61687595 -7.1883774 -3.34474 0.31587785 -3.8516006 -5.455324 -1.2018871 -1.7395798 1.2178909 -1.4910159 1.0324961 2.5833514 0.72183454 1.2646863 -3.0102108 -0.2729802 2.5063632 1.7240856 -1.4352611 -2.5386252 -0.14520684 -5.326573 -5.499231 0.23649213 0.041861877 -1.9294724 1.3720977 1.5512402 -1.7245457 -1.3174914 3.051888 2.4938684 -0.84885406 1.3082658 0.0075056627 2.8371582 1.5209447 -5.392357 -0.37559274 0.19644783 -2.912251 -1.017118 -3.491665 2.338626 -3.4389422 -2.2297678 0.65777874 -1.4772505 0.14473978 -1.2768768 2.1239114 0.32909292 -1.6807582 2.996948 5.858663 1.4771187 1.5148946 -1.1955068 -1.2839977 -1.9151082 -3.515383 -3.6522324 -1.9635473 1.2569153 1.5163816 -5.3684783 -4.660225 -0.5223387 4.9929786 1.944076 -0.39936227 -3.5845346 10.89448 -1.8746479 -1.7655342 -6.623914 0.48689896 -1.4642324 1.6559732 3.067903	1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hexan-2-yl]thymine is a carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 2-pro-S, 4-pro-S and 5-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. It is a carbobicyclic compound, a primary alcohol, a secondary alcohol, a C-glycosyl pyrimidine and a pyrimidone. It derives from a thymine.
9543276	6.1090856 20.563423 3.9879682 -6.927416 6.4174976 -25.458517 -2.8043494 14.805179 5.1684275 12.879217 15.042852 -15.76164 -0.99420404 8.882148 5.4254975 -7.920665 7.286036 -1.7986476 -33.17065 14.988255 -20.822481 -18.002012 -18.908882 -16.40795 -16.612171 6.185852 4.2594523 18.057577 -7.4760737 -14.673542 0.40128475 -0.124807015 2.6836164 16.874765 20.005907 8.007472 3.3707283 18.06421 -0.15139604 3.615743 -12.198248 0.97820663 -5.103534 -8.210646 -19.46664 -0.26229233 7.341783 0.9063139 -1.4999814 11.161318 20.234425 -0.7599572 11.258341 11.241473 17.971218 -5.022457 3.386483 -0.8658151 -8.138475 -13.252891 3.554263 -13.224652 12.602731 18.203566 -5.3290133 -0.1307621 6.2600865 1.9972959 5.0508456 4.6385574 -0.19455764 7.8661275 -21.993977 8.773272 -0.94742286 2.5620708 -18.265156 9.836181 5.3014803 6.9420633 -8.635206 -8.213023 -1.1986688 10.387582 2.0486696 -3.8430064 12.674552 6.3036666 17.590221 -10.435694 -4.1957145 -1.8725996 6.361139 3.9221537 -5.9960823 0.9122081 14.08267 -1.9167261 5.8422103 2.9532015 9.8416395 8.965131 -11.866761 -1.6232812 -0.7842625 -2.5501335 0.43562067 0.23908906 5.5846763 22.475906 -18.102634 -5.398671 -12.269086 -2.7205062 13.630599 -3.5771708 -2.6218388 3.1234293 13.740406 13.825579 16.942144 -0.30239433 -25.50608 -0.3998727 10.763138 -21.228205 29.605865 15.5707655 -3.9733205 19.710453 14.375307 1.3564445 -19.078136 20.099455 26.91812 0.2771061 7.484205 1.1508797 28.180464 16.142736 -2.4411342 -5.4349775 3.7784002 16.45301 27.36105 -23.431246 -7.221845 25.607138 -23.472849 4.493445 15.227651 -0.061382994 -24.682991 5.010693 -7.0865173 4.6921244 20.13213 20.87365 23.828379 -12.186999 -14.235465 0.9364293 -22.47341 -10.649479 7.4881372 -11.547277 31.27285 11.944223 -16.43431 -2.5150962 6.368245 13.072369 11.905724 -5.3605814 0.4042029 -7.1579466 25.202179 11.263226 -3.5674634 -6.035428 1.8748003 -2.3748224 -6.968001 -0.82111293 16.183603 2.2442367 -1.8819823 -3.9363062 3.182528 -0.6108128 15.475515 12.60676 3.3996687 -5.6735177 -4.4280906 6.976931 3.4726512 -3.2814703 -2.648909 -1.9477081 -7.827869 -10.048179 12.616082 16.844318 1.9405416 3.2369344 3.2089741 -3.1520264 12.234083 14.147777 4.5087833 3.6371624 -0.27338377 3.716867 0.94336545 13.142403 -6.2045193 8.501309 12.743072 -1.4483759 -4.452179 -8.860537 -8.334463 8.807551 -17.946602 -10.18753 -6.811945 2.5708883 0.7221887 -1.2177584 0.36696374 12.887042 -7.699601 -5.611873 0.4260149 2.3139033 17.691296 -3.9325805 -3.599684 -5.4302936 5.340486 1.1505063 -0.50965303 -4.844236 11.931909 -2.5417464 1.011396 -9.346935 -4.618916 -1.8443602 14.43619 7.9542623 4.957209 0.93212366 -2.699031 8.003159 4.1483135 -20.189962 -5.009171 -1.3785956 -2.9051173 -8.746271 -5.197173 -2.363298 7.1377916 -2.91666 8.982133 2.810852 9.340899 -6.639918 0.6887853 4.216337 12.409048 -2.3975408 22.86972 4.9861093 -2.8953195 -12.708973 0.30917382 1.6063213 1.0606514 -6.3391924 -7.6762867 1.7401515 13.266934 -10.017208 -0.28053063 -6.708602 9.42652 -5.279906 15.378997 -3.8534095 15.916747 -7.56851 1.1088287 -19.387169 -3.0678928 7.9508286 6.561625 7.468844	2-methylhexanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexanoic acid. It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of a 2-methylhexanoyl-CoA(4-).
122391309	5.0101843 6.659773 2.3690765 -6.589605 -1.776608 -7.2121696 -4.383001 3.7419078 -7.7759495 6.814046 9.98649 -6.93047 4.10375 1.8907614 1.0688733 -5.230378 3.0567813 5.520815 -11.5157585 2.712333 -4.7774806 -4.102183 -1.584786 -10.970939 -5.0289345 7.072862 4.10595 12.854254 -6.0056534 -6.48303 -2.117747 -5.790144 -2.7213972 5.7884383 11.219336 6.8866954 -1.5954335 9.3280115 -0.9009514 6.8855324 0.18943933 -8.1847515 -0.04801941 -0.96865803 -8.539397 2.5660944 -1.3258345 1.269368 -2.5440705 2.6337671 7.436175 4.7372403 6.0789895 5.9211683 2.6651106 -5.2286286 -0.82168305 -0.083374746 1.31071 -4.4220757 0.26154488 -8.695981 -1.6241969 10.300417 4.0407386 -0.47303134 1.6321996 -0.4231463 5.6995006 -8.131356 4.7296505 -0.5953314 -6.370282 2.532787 -2.2598455 1.7369312 -5.039173 7.1241827 2.1543024 3.0860724 -4.9025297 -1.4156077 1.1474004 8.949933 1.7424424 -1.1782463 -1.4977599 1.2858148 9.368418 -5.56687 3.016864 4.696203 6.858939 -1.8932699 -1.9191842 0.5345391 0.14766276 0.15258254 2.1167693 3.7907412 4.7663527 1.5915856 -5.812134 -2.248276 -7.340018 5.9391117 -1.058478 0.17746696 4.8384933 7.856656 -6.167496 1.607395 -10.954975 -3.8427553 -0.4352636 1.3408506 -4.951598 4.5891466 5.94604 9.598659 13.531127 0.6347239 0.37397522 0.85734063 6.5446615 -17.470024 8.11149 11.537322 -3.0681334 7.774881 10.230523 -6.867672 -4.0215945 2.3854551 7.0683203 -4.980749 2.9484622 1.4189215 12.796817 2.3202534 -4.5051785 1.159532 3.2574377 6.027849 9.544783 -14.414484 -4.11457 8.480684 -6.7057705 -0.73299444 -0.5281169 -1.1855919 -9.076863 2.2618585 -1.6270547 1.6703657 1.2419627 9.46717 13.859946 -1.2854685 -11.313068 6.459653 -1.4933167 -6.682909 7.7586412 -0.19108929 3.4698682 9.845364 -4.0705376 6.164325 1.1146479 9.397741 -2.10539 2.8983972 -2.4487464 1.8505783 13.343714 4.298395 -7.3215976 -8.181769 3.0518994 2.2767644 -6.8296056 -0.24778125 6.3631287 3.8276818 -5.2650084 -0.8747777 4.4919 7.79466 3.7315805 12.825864 0.41345894 -3.043666 1.1804544 5.6120725 5.809392 4.501411 6.1460934 1.2025073 -2.3749006 1.2556788 3.116309 1.177349 3.6066427 -5.430828 1.052843 -3.7826443 3.3192916 -1.7461445 -3.3559566 1.5448277 5.4923954 -9.279349 3.39835 -3.7337658 -2.4438748 -5.6216755 6.972277 -3.193277 -2.4901147 7.8380585 -4.7009106 4.8216653 -15.7311 2.828355 -6.492727 0.3459525 -5.0576215 6.22216 3.6381571 2.2588544 -1.579445 -4.8207684 3.2641442 -1.584662 9.403975 -3.9876552 -6.3385315 -5.741026 -1.9922177 -2.1340992 1.6056755 -4.2596393 1.4486208 4.9831896 -1.2826666 -0.9255095 -4.2826815 8.671189 7.963054 1.4588096 -1.0774524 2.5385442 2.7487195 -4.297654 8.979783 -3.1864254 -7.9656734 -4.7616796 4.4770737 -6.4070253 -2.0497327 -3.7512696 3.6220598 2.9513035 6.3835516 -3.9442596 8.218842 -3.334734 -5.8320847 -2.258525 2.0566695 3.4209685 0.045116067 11.368205 -0.46280387 0.5831482 5.672734 -5.3619084 -7.3057537 4.231649 -4.8554087 -0.3766504 8.545331 5.6967278 0.94205195 -2.4942071 7.8086324 6.2253485 7.6271076 3.1297677 4.894367 -1.3384453 2.247976 -2.6786146 2.2875156 2.147553 4.5136185 3.019303	(8Z,12E,14Z)-11-hydroperoxyicosatrienoate is a hydroperoxyicosatrienoate that is the conjugate base of (8Z,12E,14Z)-11-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxyicosatrienoate and a long-chain fatty acid anion. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of an (8Z,12E,14Z)-11-hydroperoxyicosatrienoic acid.
52914324	1.5030739 10.645539 0.737616 -11.350542 -3.095101 -12.188583 -9.23809 5.46225 -9.54174 6.1150446 12.695648 -7.0198784 4.58154 3.6815772 0.9048248 -6.0944524 7.5342636 2.5645688 -15.1085 7.211103 -11.692636 -3.5613077 -2.1073172 -13.520339 -7.860705 -1.8166888 6.03003 14.978859 -8.25186 -9.3873415 -1.1935819 -5.1946816 0.8524076 9.0142765 5.740631 8.369364 4.7999945 4.374208 -1.0257366 8.166009 -3.8690984 3.434722 1.206032 -6.344681 -10.7480955 -6.3648143 7.4587927 -0.7803849 -4.324395 8.454146 14.089684 3.8838897 3.982899 6.56715 3.1428974 -0.5594306 2.7813873 -2.9391224 -6.351033 -1.3310411 0.05916916 -4.044994 4.685902 9.626714 -4.777862 6.6306696 5.44512 2.2056377 4.4533076 2.1978745 -2.4229193 9.773805 -11.546788 3.2305992 -3.6661894 -0.4194354 -11.175499 7.6666694 6.373247 12.877281 -7.5289593 -5.0640655 1.1426451 8.950983 3.496874 -6.1572466 3.4700375 2.0225341 17.357748 -4.105403 -0.5611311 -5.3402104 -0.06913468 7.640571 -1.6633008 4.208656 1.2539679 0.15697299 -7.5893326 3.0618026 1.2410331 -1.1151428 -6.906318 -7.1606655 2.8344543 -1.8090273 -2.76985 -6.4676523 0.26467824 12.978172 -9.280897 -12.145453 -15.489984 -2.3761766 5.9042068 -4.4774475 2.1342862 6.7495265 4.3743324 9.682829 4.504631 -2.8356113 -8.132441 -3.934914 14.72143 -19.419428 16.6531 16.331642 2.7091565 9.223294 16.497908 -1.6612359 -14.429008 12.144889 11.415116 1.3157357 -3.7067425 -3.3171482 11.619496 5.4117455 -4.502693 -4.811324 1.8113443 11.179405 19.860937 -20.061241 -2.4472377 8.881028 -12.592163 1.4296124 8.638551 -6.2384915 -16.367664 5.803915 -2.5905914 -1.1066574 6.789504 5.619212 11.899382 -12.250424 -13.393929 1.6217135 -11.217973 -9.770604 5.379144 -6.809571 22.99636 10.171074 -9.928599 -3.6499586 -1.3621467 8.691983 7.1583476 0.6970041 2.2763665 -9.9977 17.094946 12.239678 -16.589146 -10.682494 14.417555 -1.1236191 -10.017315 3.611221 10.014127 2.204962 -8.017027 5.343629 1.3625777 5.2437997 12.717125 6.195905 3.9952993 -9.950888 -3.034394 1.1062886 7.314731 1.4666829 1.9207952 0.72232926 -5.1304827 -13.29976 3.5155919 9.006104 -1.2008253 0.27183664 4.8307233 -0.21977165 9.00117 6.637442 1.8443801 5.3912315 4.6920047 -1.8629076 7.413188 6.894147 -9.756291 -0.3369114 3.9194357 0.7667013 6.29105 -5.1310906 -11.247761 -0.20671499 -18.72768 1.5784609 3.556931 0.97925454 -5.9836316 2.6405463 2.7395003 10.606949 -2.3973055 -5.678248 0.3056621 2.425042 4.219245 -0.73804903 -1.265102 -2.1829157 4.5461526 -3.6427765 -1.0878438 -3.7795146 1.8292083 -4.460249 2.5315928 -1.2330692 -9.84197 6.876893 9.205913 12.520093 4.8884287 0.79631984 -9.111696 -0.14247438 11.304018 -9.47311 3.322257 -5.334994 -0.7188678 -4.9610047 -10.806925 -2.2800899 -5.6740136 -2.4769015 0.5567805 5.678889 9.168449 1.5900075 0.75661695 -4.5512495 3.3458195 11.445798 16.863138 -6.457259 -0.7025913 5.8979945 -1.407671 -1.7986999 -16.242935 -6.05291 -11.338542 11.542089 12.004485 -0.5431593 3.9115558 -2.149083 10.923451 1.1301483 12.707115 0.6823277 15.102631 -6.7761593 1.8143141 -10.769605 2.308825 1.7908221 2.0430899 7.17934	SG85 is a secondary carboxamide resulting from the formal condensation of the carboxy group of N-[(benzyloxy)carbonyl]-O-tert-butyl-L-serine with the primary amino group of ethyl (2E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(L-phenylalanylamino)pent-2-enoate. It is a potent enterovirus 3C protease inhibitor with EC50 of 180 nM against enterovirus 71 (EV71) and 60 nM against human rhinovirus 14 in a live virus-cell-based assay. It has a role as an antiviral agent, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a benzyl ester, an ether, an ethyl ester, a L-serine derivative, a L-phenylalanine derivative, a member of pyrrolidin-2-ones, an enoate ester and a secondary carboxamide.
4762	0.12779196 3.8597524 -1.4233063 -0.4031733 -0.23116641 -2.9517665 -4.3267856 -0.02936288 -2.6493614 1.952214 1.9801164 -1.4770159 -1.3427541 4.151448 1.4051985 1.1884701 2.8336213 0.46676302 -4.225734 3.2049184 -3.8289328 -1.0198717 -1.6954056 -3.0398796 -1.4491129 0.42107913 -1.2997643 4.0709457 -0.12737502 -0.8907579 1.2242967 -0.45089883 2.046537 2.3115861 2.374421 0.28181916 0.94516945 1.0233325 -2.1901772 -1.513023 -2.9712088 2.2693539 1.8133439 -1.3436666 -0.5933114 -3.317341 3.1617105 -1.8812401 -0.20125395 2.642355 3.1208766 -1.3082674 2.3976383 -0.119876996 -0.6943743 0.4462629 -1.9166468 -0.6199558 -3.8858643 0.1812592 0.23477823 -0.26163328 -0.12809381 3.525752 0.34581238 -0.09117007 -0.42867064 1.8356287 0.30794817 -1.4543173 -1.6415132 3.2675686 -2.0105877 -0.49659675 0.97152156 -2.3035634 -2.983284 5.363022 3.3362534 2.322391 -0.11622271 -2.0325751 0.96532875 1.0177188 -0.305436 -2.595496 1.8476157 -3.0590992 6.3527446 -2.0515194 -0.47159085 -3.48446 -0.7606445 0.8463608 -2.3306465 2.0725021 -1.613993 -0.11476525 -2.1816914 -1.0760474 0.3547461 -3.9107168 -3.168666 -1.535228 5.349253 1.31612 -0.32797515 -3.0740678 0.70959044 1.7777188 -1.6433063 -1.8629873 -1.7775764 -1.3007332 5.878185 -4.7267437 1.1447507 0.53051573 1.5841618 2.5400848 0.34034353 0.8130891 -3.782817 -1.2331904 6.0424724 -6.3282757 4.6612062 2.6839538 -0.46624613 1.8605927 1.733366 0.16565892 -5.556879 3.2487984 4.9651227 2.1119592 0.57665 -2.5303817 0.7472829 4.025898 -0.71028453 -0.57028115 1.1563972 3.7636838 5.030508 -2.0944529 -0.944224 3.2899776 -4.489412 0.93346125 3.264543 -1.9145169 -5.8302317 0.7494823 -1.1746318 -0.8098573 3.4418283 -0.30015624 2.2726593 -5.664232 -2.3069446 -0.5853491 -3.5358715 -1.686572 1.5161703 -0.96304643 6.837066 3.0939257 -2.2829998 -2.5917573 -1.0594376 0.4117986 3.3604553 -1.2029159 1.500353 -2.514096 0.85584813 1.7200136 -3.212839 0.7272363 1.8197105 0.57456225 -4.23917 -0.8868467 3.0226724 -0.8172175 -1.692638 -0.25934207 -0.4418994 -0.41613758 4.187842 -0.7509023 0.89221984 -1.044761 -2.844337 -0.788301 2.3915696 -0.43146157 -0.44938517 0.47523403 1.8535657 -3.6509805 1.8892447 3.6579676 1.8241813 1.0002389 0.39759034 -0.9604562 1.3906604 2.6334944 0.5509362 1.8138832 0.14892305 -0.93202806 2.709506 1.5300807 0.71273637 -0.20544744 -2.1733313 -2.1354299 3.111464 -5.5762568 -2.6979845 -2.3119974 -3.5226178 -1.8561604 1.6056212 -1.4590967 -0.47051626 -1.247493 0.4075461 3.1854606 2.4029777 0.56417716 -1.3237758 -0.08091078 -1.9702805 1.5988084 -0.60403526 -1.6387895 0.33183706 -4.3231425 -3.4200358 1.0310278 -0.5848525 -1.202937 1.9975463 0.075980596 -2.5029564 0.3272227 2.1242542 3.8170192 1.6574917 0.50995266 -1.9750924 1.7218249 3.3632126 -5.5218205 -0.64629173 -2.0112581 -4.1446333 -0.42295563 -3.6070619 1.2067318 -5.17003 -1.7873123 -2.1011996 0.3254671 1.5633824 3.5150185 0.6332077 -1.931802 0.4273311 2.579462 5.8711157 -2.378223 1.4125844 1.3312584 -1.3772655 0.16547954 -5.6126904 -4.0558114 -3.4383385 4.329996 1.8815858 -3.8336384 0.023132712 -1.9209509 3.9335213 -0.12554687 0.05884449 -1.3417969 5.6354036 -1.1580478 1.1632297 -4.645744 0.60494196 -2.047592 -0.9527726 2.6853614	Phenmetrazine is a member of the class of morpholines that is morpholine substituted with a phenyl group at position 2 and a methyl group at position 3. It has a role as a metabolite and a sympathomimetic agent. It derives from a morpholine.
498034	-0.7159649 -0.13862196 -1.0945995 -0.5658537 -2.081605 -1.8963087 0.2433582 0.7206702 -0.4006248 0.575162 2.5314999 -2.121415 -0.6020607 0.8829594 1.2601167 -2.1314187 -1.3423315 -1.463607 -3.4240205 1.677485 -3.88269 -1.1427857 -0.69987625 -1.33131 -1.5154372 -1.1026641 -0.3788952 1.7162869 -1.660053 -1.4675412 -0.9134202 -1.1515481 -0.88511175 2.9369543 1.9820061 1.1760237 -0.75593257 0.5424316 -0.34839523 -0.6944469 0.0063307285 -0.28857118 0.5271869 0.20238927 -2.0296528 0.041272342 2.7072706 -1.0737354 -1.0003254 1.7201545 1.8896823 0.49820364 1.4035137 1.6840285 -0.30958694 1.711989 -0.61173904 -0.5718333 -0.97411495 -1.5221565 0.5868373 -0.6656314 0.4036313 1.1152565 -2.3758726 1.0330138 1.674897 1.204309 0.43204942 -0.36352497 0.04290311 0.8181785 -1.5010142 -1.3026878 -1.4539435 -1.5914925 -2.427945 2.2707863 2.0709932 2.9534268 0.4135483 -0.3465087 -0.8663871 1.624865 0.23733102 -1.2849121 -1.4566964 0.3841115 2.885313 -0.3270492 -0.79183257 -0.77785623 -1.6822323 0.4959743 -0.6202221 1.920482 2.8158748 -0.5272393 -1.3137677 1.0821848 -1.1418103 -0.34475243 -1.0784395 0.91917104 0.18920374 -0.72674555 -1.1759893 -1.0637395 -0.34264392 0.6920635 -3.226162 -0.5302924 -0.45685315 -1.0020589 0.036595512 0.9627798 0.6190559 0.61149925 -0.60616535 3.011122 1.0928695 0.06670295 -1.4511821 -1.1620986 0.3215825 -1.0810379 2.6068802 0.55766 0.6162554 0.46302742 2.231554 -1.565388 -1.6466525 0.8772187 -0.42212605 -0.21158646 1.9828148 -0.91906357 1.8295027 0.61882854 -1.6073462 0.41260692 -0.8712243 -0.22579005 2.8475776 -1.2977743 -2.0752156 1.9495373 0.22032414 -0.6791781 0.8070721 -2.2538717 -0.6882788 -0.38525185 0.16274779 -0.55537486 0.095498234 -0.04431022 0.038865358 -0.61678255 0.22358724 0.17422763 -1.1045426 0.711598 -0.30558324 -1.6137147 1.6732755 0.48166344 -1.9188005 0.25175798 0.96363246 1.4986498 0.7601727 0.39137936 -0.25369227 -0.35294574 1.7586312 2.4815512 -0.3541699 -1.7144655 0.17609812 2.4708412 -0.8491832 0.8950701 0.20822069 1.353264 -0.75002694 2.0482986 0.5414243 1.3838179 1.8033692 2.8677452 1.4086685 -0.13332546 0.37351593 -2.1046178 2.1115544 0.7143779 0.13032356 -0.050767533 -0.6471331 -1.9590112 2.4881134 2.920928 -0.024382725 0.82917786 0.012894452 -0.2948584 0.89722204 1.721875 -1.1542284 -0.31374902 -0.90541345 0.6473923 0.9703938 0.23042831 0.22194429 0.15607314 -0.82787764 0.9158853 -0.5700962 -1.1236167 -1.3841803 0.4410761 -1.556664 -1.0990825 0.3382985 0.8238206 -0.053596973 0.88100207 1.0397754 3.3898351 -0.32061842 0.42743707 1.2371553 -0.35785025 0.45668477 0.2957257 -0.7320479 -0.700178 0.14787242 -0.62506616 -0.27527624 0.28370678 -0.70439565 0.54113555 1.9646144 -0.6623437 -1.5960219 -1.1136042 0.19312043 0.7461362 2.0347388 0.5432873 -1.1110635 -0.024579328 0.16202433 -0.5755977 0.20071311 -0.321033 0.44532347 -0.0335086 -0.20903373 1.4420402 -0.15644673 -0.6573608 0.044278666 0.7783731 0.5408325 0.94441855 0.1165728 -1.1847359 0.17699923 2.5109868 2.8224955 -1.1388309 1.8105575 0.39338395 1.363218 -1.6198441 -1.9691961 -0.3554086 -1.8018174 2.5124817 4.17138 -1.8526266 0.39628232 0.27661738 1.9369041 1.0948496 3.340575 -0.75094855 2.463663 -2.1789193 -0.17405811 -1.8784719 -1.244187 0.49419844 0.9058541 0.4094017	Propane-2-sulfonate is an alkanesulfonate that is obtained by removal of a proton from the sulfonic acid group of propane-2-sulfonic acid. It has a role as a xenobiotic. It is a conjugate base of a propane-2-sulphonic acid.
641605	-1.6147726 5.6707783 -0.15632516 -4.500675 -2.8654926 -11.038433 -4.5407333 1.2388426 -3.0441551 1.7829064 10.202435 -8.802474 3.4343596 5.2775364 3.5149374 -0.57532 2.1563878 0.50899243 -12.385018 6.983905 -3.9401183 -5.73966 1.3467883 -8.227233 -3.1485565 -0.57845825 2.502286 8.89599 -3.4624648 -4.910348 0.052752376 -3.1976662 1.8964057 5.237797 3.7098272 5.8122454 0.979973 4.1413984 1.3862301 3.790357 -3.196274 2.8329 -1.506185 -5.1275744 -1.683278 -1.5401216 3.7304342 -1.9972621 -1.3578713 4.858854 7.6089425 1.5206124 -0.24932717 3.168254 2.1755629 0.9222618 -2.8795002 0.7163832 -0.42708504 -1.8841664 -2.9762814 -2.9374046 -0.294343 5.627186 -2.9787898 1.6412486 3.5319843 0.8916123 1.8881338 0.6979466 4.3510094 3.2935264 -4.1761966 1.3603187 -4.1188865 -3.5399246 -8.62621 6.544585 4.7022867 8.218344 -2.8605976 -4.8981915 -1.116091 2.2007923 2.146441 -4.66254 -4.8343215 0.19699034 8.385313 -1.6585262 -1.1497526 -4.7896833 1.5766191 3.7450619 0.8971179 1.6628428 2.6798227 -2.0251632 -6.073767 -0.2140864 3.3314066 -3.6432643 -6.014275 -4.2777123 0.26240617 0.5763722 -3.1040373 -3.4562597 0.8191807 1.1763042 -1.9901817 -4.3941326 -5.625474 -1.7158123 4.6779485 -1.5684397 0.17228013 4.4272695 1.886294 4.84743 3.3303335 -0.5192037 -2.9977188 -2.930989 4.9323964 -7.0471063 7.5432196 8.315231 -4.62205 1.1478323 3.2125998 1.00095 -8.842696 2.0230706 7.9779134 2.9503813 -1.8463347 -3.004404 8.6374855 4.0994773 -2.2317643 0.42244574 -1.47992 3.2829745 10.640418 -11.551221 -3.2137914 2.8256876 -2.0006387 1.3840429 3.760644 -2.3944452 -10.09853 2.8885186 1.0143031 3.5625947 5.746288 2.1016982 4.580583 -5.201414 -6.539509 1.4238235 0.4950859 -3.7025006 5.226207 -3.6964304 11.105938 6.2698092 -4.0148954 -1.6142498 0.083617106 5.398545 4.307032 0.845164 0.09254049 -0.5441648 8.978207 4.3973784 -6.1355047 -3.328621 4.4518905 -3.831509 -10.113148 -0.5447554 3.6285532 0.10822755 -6.5377398 0.8265945 0.9976612 1.8872256 5.61975 3.4362965 4.6785393 -2.2997203 -1.7140633 1.6654601 7.069486 -0.82165694 0.81433564 -1.3268299 -1.6263766 -1.7163891 2.760091 3.6402464 0.29023656 -1.8431159 1.5625074 -1.4858785 6.3358436 2.3628812 0.22219732 2.4032996 1.6965294 -1.128063 4.9088492 1.003322 -3.9553459 0.0036938488 4.17873 -1.7901306 1.089916 0.05819995 -7.0656757 2.7496586 -8.007698 0.76407933 0.2605906 3.063023 -2.1368902 0.74994004 4.4322057 9.166079 -2.1130095 -2.6751454 -0.9361856 -1.2899313 -0.37121376 -0.8644109 -4.5788627 -2.8961675 -0.63079286 -1.2141509 -1.0108256 -0.5214392 2.286574 -2.206063 -1.4704986 -1.0256691 -4.1530457 1.7467477 3.827578 5.0420184 0.06335026 2.2376487 -3.0408225 -1.0361278 3.5128577 -4.0752788 0.7858705 -1.6989601 0.22399478 -6.6232114 -3.5511208 -0.3324576 -4.0503316 1.6069809 3.4105744 0.68951356 2.404607 -1.4232864 1.1495 -2.9139946 0.73907584 7.386323 6.5271764 1.2130694 0.8329064 1.4849918 0.8258958 -1.0615857 -7.9392977 -1.3648528 -2.4494493 4.7018213 5.546172 -1.7342156 3.6240435 -0.8157341 4.1985974 1.6621003 4.2602973 -1.2608974 5.7372384 -4.4857807 0.12105432 -5.7719755 -0.27018303 -1.736757 5.185695 4.698283	(2S,3S)-trans-fertaric acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with one of the hydroxy groups of D-tartaric acid. It derives from a ferulic acid and a D-tartaric acid. It is an enantiomer of a (2R,3R)-trans-fertaric acid.
53356747	4.5894885 17.390972 6.0227113 -16.353867 4.314453 -25.200407 -4.4912863 12.881459 -5.7207394 7.829492 12.934046 -24.407965 -4.2776685 -0.41367176 -2.3050525 -7.0457306 -3.1092255 6.175823 -34.123978 6.225232 -19.737452 -18.267471 -5.378472 -30.955305 -12.377531 20.287134 3.9402673 19.426884 -11.618533 -15.827556 3.8620055 -10.741721 -1.0902314 18.54632 24.149595 14.007924 -12.909439 33.72004 -7.408216 16.610172 -13.523534 -18.256815 -5.102261 -5.7785916 -24.643206 0.8030474 -5.388451 11.362523 -3.253527 25.118906 21.388538 7.688585 16.22856 12.037682 20.89184 -15.045322 4.549805 4.3400707 -2.217179 -8.829642 -1.4215046 -29.462465 8.920905 31.33559 8.617314 1.4340351 1.6560767 -0.61851287 2.573836 -6.528752 0.04812759 0.7180582 -16.325851 15.860147 -5.395093 -0.063338354 -11.011018 16.656406 2.7272089 5.6314645 -20.232893 -10.50731 -0.43887585 16.282307 6.6281333 -5.295292 16.461552 9.787348 31.199652 -12.235862 4.4995103 8.566386 10.864632 -1.3529859 2.9115055 0.36567378 8.379457 1.2186394 10.297545 15.98699 18.617254 12.459073 -18.737822 -4.7404017 -11.013843 7.8100696 0.756564 10.285773 8.24331 21.321762 -15.782787 10.553041 -15.3424225 -3.5166707 12.617874 -8.567594 -6.5887713 11.817632 19.719843 24.192913 28.715717 11.266837 -27.31008 -2.2435164 10.05015 -36.88447 23.547361 30.214872 -5.5305066 17.017262 25.30152 -8.674107 -15.536995 16.447212 27.87909 -6.477288 12.168019 2.6472926 37.534657 2.3603077 -17.88535 1.350814 3.5837471 13.173262 36.022667 -35.526928 -13.679829 30.327879 -23.068676 4.304471 13.703453 1.8805981 -22.042763 9.146155 -10.391945 11.37821 24.053623 27.564848 39.306984 -4.6232204 -27.751522 5.3905306 -18.330166 -16.66834 18.479235 1.7613642 30.076893 19.35287 -13.856961 15.083045 11.830793 27.906713 1.8557131 -1.6323631 -7.9302764 -0.7589221 37.760963 20.12855 -28.45202 -31.275568 -3.9791203 2.5520236 -16.676935 4.8138885 17.210106 7.2409964 0.9487778 -3.9436886 15.323544 19.1472 9.315534 30.748283 -4.3897114 -1.5382781 -0.10185751 8.728768 2.7882705 15.322344 8.499222 1.6296974 -13.784175 -1.7551231 12.211296 12.864217 9.767777 -15.465771 -0.17849487 2.241038 3.890752 6.7087812 -2.438045 -3.5439198 6.5798345 -16.378813 -3.9408956 4.8653464 -18.20956 0.19031888 23.293613 -12.604488 -9.57677 8.158033 -8.739613 14.461673 -39.634727 -2.717333 -16.372822 2.1999846 -13.342793 19.727732 0.3818367 6.596318 -12.964002 -5.78716 1.9101871 -2.5838253 28.72356 0.9771724 -14.865977 -0.2699683 -3.6697974 -8.221933 7.0247917 -6.8116035 17.36758 8.974543 2.333186 -10.60478 -9.008809 14.537199 15.314086 0.3806076 -4.4438767 12.316399 5.6299024 -1.3006151 11.210971 -23.844341 -16.905218 -2.6571884 1.2218604 -14.088497 -0.46952775 -9.374744 13.760399 -0.8013058 6.9813704 -11.895461 22.131804 -9.912031 -8.454741 -7.605028 -0.6987301 1.4872141 13.779785 31.970379 -11.0107355 -16.335787 18.149256 -5.046585 -7.3721113 -5.79587 -6.484591 -3.8737688 26.754383 3.110039 -0.5568123 -2.758723 19.030561 12.911025 18.849623 0.3421136 23.628555 -6.2028465 6.511527 -24.933863 7.2451005 -1.4728961 15.357 13.67748	Ins-1-P-Cer(t20:0/2,3-OH-26:0) is an inositol phosphoceramide compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid.
5387771	-1.2863234 3.5721905 0.12058623 -2.3948357 -1.3322537 -5.5228934 -5.6967263 -0.9793974 -2.0164886 3.0710793 8.95071 -5.161814 2.8402097 7.4272904 4.0692587 -1.1519771 2.883087 1.1934762 -8.552021 4.4357147 0.18074751 -1.5580049 1.4097756 -4.9330325 -2.5141795 -1.7509656 -0.120121896 8.65825 -1.5109355 -2.4070697 2.1359246 -1.9992425 1.3442177 2.3979053 3.325795 3.0167637 1.038443 2.805699 1.4491884 -1.0242292 0.32254285 3.5086925 -0.95180583 -5.489455 1.3986895 -4.263404 3.7776034 -2.8909936 0.78018075 2.376965 5.600114 -1.6326747 2.0180337 2.9611573 0.6404568 -0.6627543 -2.4378724 -1.7138059 -2.0022886 -1.5343835 -2.490746 -0.82506466 -2.551923 4.9986105 -0.23379168 -0.54454315 1.3493714 -1.5108569 2.585487 -0.1714389 1.5719569 0.649063 -2.7288244 1.9668461 -1.9072413 -0.92072606 -7.269203 7.3614974 4.736279 5.0407357 -1.6794345 -2.4959443 -0.66657335 0.9732871 1.1771613 -1.3940382 -2.7165298 -2.658627 8.237131 -2.8488464 -1.8104618 -2.4557412 2.6336322 0.8784663 1.2362912 0.38190377 3.1179547 -0.34012887 -0.6026288 -0.44880491 1.3290361 -4.1157584 -3.7421887 -2.3769078 -1.1142455 2.7817512 -0.029652521 -6.739379 2.3178535 3.0152915 -2.067604 -1.8995286 -5.6610246 -2.233877 4.240897 -0.8206169 0.558746 2.931122 0.9265302 3.12023 3.8482907 -0.63115555 0.4409493 -0.29011095 5.3217163 -9.110719 5.1919 5.1234646 -2.565221 3.5536666 2.6786103 -0.15424123 -6.6252685 1.9212087 5.422553 2.9401894 -0.46584076 -0.9424574 4.4068565 5.472821 -2.9002347 0.030951418 -2.3926988 1.339642 6.4502 -9.1394005 -1.6997344 2.0235443 -3.741587 1.6658958 3.0278637 -1.3580756 -8.5529785 2.8112097 -0.12094781 2.6747155 2.710366 1.5281063 5.150835 -5.183305 -6.0149245 0.71735984 -1.1746689 -2.402092 6.3929496 -1.5128682 5.5224504 6.3353786 -4.096104 -0.09668671 3.0731194 3.8580651 2.2514908 0.900906 1.2428719 -1.4760991 5.045844 2.9683528 -4.565066 -1.0146586 3.043224 -0.29398143 -5.046051 -2.0320904 2.5876603 -1.11737 -4.7618055 1.4767702 -0.5373944 0.8797599 1.7750227 0.7580247 2.5413322 -1.053746 -0.0881768 0.6255092 4.391853 -1.4216343 1.5567068 1.0449408 0.98243546 -1.9971676 1.7301679 2.8722079 1.0949657 -0.2823723 -0.57397354 -0.91551584 3.4181998 2.0581524 -2.3586612 2.4726136 1.7917064 -2.8909504 3.0787911 0.92628473 -0.19993284 1.2326841 2.4150035 -0.14192271 2.4899714 -1.2065047 -5.7656655 1.1789457 -5.3053894 0.5523411 2.5238135 0.26363724 -0.4115669 -0.8091463 2.7793698 7.0342574 -0.2979125 -3.7966554 -0.6623986 1.0034491 -0.43939972 -0.48363358 -2.8020027 -2.2874477 -0.1128399 -0.50630546 0.08389822 -1.5869534 0.26291156 0.290538 1.0222882 0.56865114 -2.2525148 2.0710607 -0.030272562 2.9090266 3.0423136 -0.6018282 -1.7287228 -1.5795174 1.2910404 -3.020016 -0.1744309 -2.992381 -0.82706004 -4.3319864 -3.5668604 0.20767178 -2.905701 0.8985913 -1.2085913 0.9925139 0.59780496 1.1749113 -0.030914798 -3.2988455 1.7574477 4.777918 4.528574 -0.15187214 1.6353413 3.0660052 3.2730618 0.050672084 -7.047914 -1.9102747 -5.4704175 4.3179975 4.0085273 -0.9241899 4.4226685 -1.186089 3.8163264 1.2615482 1.8782668 1.5045123 5.5114894 -1.9471445 2.704718 -3.1217058 -0.98439986 -0.3789524 1.7145628 4.834169	3,4-dimethoxycinnamyl acetate is an acetate ester that is cinnamyl acetate substituted by methoxy groups at positions 3' and 4' respectively. It is an acetate ester and a dimethoxybenzene.
168989	-0.7458538 10.589001 -2.750031 -4.4291945 -4.550456 -4.52348 -6.849003 4.8269477 0.4617136 1.0950778 6.9877744 -11.005515 -0.87144053 14.49769 -0.31393427 -2.9265041 1.224753 0.2158367 -15.796096 4.944434 -6.384623 -5.5450306 -3.1710954 -5.5565915 -4.6861773 0.9624866 0.71963656 6.0916514 -3.0166965 -8.214018 2.0774312 -2.255392 0.57511276 8.134475 6.5505195 7.6400914 0.1068881 3.2408674 -3.5895884 -0.17224789 -0.38551226 -0.2484298 -1.5000824 -4.825751 -4.97711 1.9524449 4.5608864 1.7638013 0.8567387 4.6791935 6.8249183 -0.008511975 2.237007 5.567697 1.3227688 -2.174741 3.1409168 -2.5814614 -4.285405 -2.0565743 -1.6810943 -4.433551 3.8652391 4.845615 -3.8491395 -1.2609552 2.0878263 4.310611 -3.5905707 1.6412117 2.9444902 2.5330153 -5.5540366 -2.8740501 -4.580338 0.59949577 -3.828082 6.2789 6.4669876 6.785545 -3.1587222 -6.172837 4.492314 4.4310284 -0.9489026 -1.7467915 4.928544 4.1148515 8.955991 -5.2326584 -4.4947767 -4.77612 1.5883255 -0.15682621 0.8695021 7.8222504 0.2957949 2.1713629 -2.8241682 2.9832437 0.30993235 -4.3261123 -8.015338 -3.843963 3.47957 -3.852989 -0.5045687 5.5829215 -1.3638405 2.2381804 -3.4276087 -4.8491015 -6.0131454 -5.3051667 7.9089737 -3.4334998 -0.15735088 2.7686698 3.698942 7.846433 4.475072 1.0963334 -10.833411 -1.2027117 4.3116927 -3.8881137 10.324414 6.2571836 -1.2913249 4.594064 6.8400655 2.4946337 -10.281502 2.2688768 12.836836 -0.808468 1.5429653 0.5518278 11.122988 6.982469 -3.772257 -4.0101256 -2.6109717 6.3909035 9.495442 -5.919751 -3.4044857 6.6980743 -5.4426026 -0.07530345 4.582748 0.33434066 -16.78316 1.7246258 -0.23240274 -2.027842 7.6942587 4.7996798 4.0045185 -7.1060476 -2.4618213 0.099201545 -8.966782 -4.6799483 4.3468294 -4.838702 10.829302 2.398159 0.62118846 2.7527366 -0.09158695 0.6983448 5.8327465 -4.422465 -1.384258 -0.1346608 8.0839205 6.2910643 -0.8491714 -1.5682219 -0.0034096935 -2.7269754 -3.6021562 1.6137795 4.109055 -3.4892273 -0.61273724 5.047459 2.9183407 -0.0078047737 7.0739217 4.4468637 -1.4266354 -3.3866265 -0.5066197 1.2412289 -1.6822169 -2.4426208 -1.2616396 -2.2736857 2.549834 -2.6508908 1.7702062 3.2171636 2.4086459 3.8543692 -0.47037855 -4.009573 6.77537 1.1335489 5.8797035 4.9885755 3.884851 8.282695 2.298966 3.8646176 0.14760381 5.713523 -0.080729224 -2.7185771 -1.2273018 -10.0170145 -3.4297624 0.94689786 -9.761225 -2.347851 3.4174774 -4.9003744 -0.9445375 -2.1088805 -0.7172326 5.3314705 -0.031789266 -2.0404024 2.061982 -3.510538 2.5800707 1.7463193 1.3293133 -1.4889476 1.1158433 -7.442241 -3.6611114 -2.7934167 5.9778433 0.63479316 2.4766865 1.187259 -1.3378092 2.4638355 6.5908737 3.1851108 4.3350906 4.139824 -2.5353174 -2.1788592 2.9721334 -4.0803843 -1.2864047 -2.4366994 2.530959 -4.348794 -5.3018856 4.358063 -3.6711779 3.5536652 0.9806178 -0.34712085 2.7107148 -0.015286118 3.39784 0.61890507 -3.1927142 1.7906446 10.036015 2.3648038 3.0376523 -2.1444063 0.98911947 -1.2450261 -2.6187375 -1.9150655 -0.42703 4.2620416 8.256804 -1.839233 -2.1369534 1.7413155 5.6676373 0.42105561 0.7274967 -0.74977285 10.046322 -9.013464 -0.5777456 -7.120176 -2.405472 2.969748 0.73533344 2.322947	6,7-dimethyl-8-(1-D-ribityl)lumazine is the pteridine that is lumazine substituted with methyl groups at C-6 and -7 and with a 1-D-ribityl group on N-8. It has a role as an Escherichia coli metabolite and a cofactor. It derives from a lumazine and a ribitol. It is a conjugate acid of a 6,7-dimethyl-8-(1-D-ribityl)lumazine(1-).
86289186	5.9260516 7.934117 3.190353 -11.277579 0.4870987 -7.2368298 -6.8848195 6.7158036 -13.318244 9.090988 14.753201 -11.905932 5.1091523 -2.8809738 -1.009939 -6.9755664 1.6089032 11.055349 -15.182986 -0.3261608 -5.2060537 -3.4128885 0.8799458 -20.043732 -5.5025525 12.849451 2.0685604 16.49932 -9.01689 -8.654401 0.38527673 -9.702989 -3.3519206 7.9985385 16.374287 10.847802 -5.4164305 21.183905 -2.731671 12.303566 -0.109271795 -18.122192 -1.7871265 -2.3615265 -15.403461 2.6684823 -3.2135572 3.9511864 -3.4698436 8.229174 13.295658 8.348678 11.94432 10.569284 6.109274 -12.331124 0.36166215 -1.4095054 1.6923378 -5.722267 -1.3408756 -17.387966 -1.4534343 20.866972 9.75907 1.2160945 -0.21963413 -1.903554 7.017933 -11.379009 3.311785 -4.947026 -6.6531196 6.6899457 -3.247869 3.5231385 -1.8382574 11.441999 4.446475 2.370281 -9.405685 -1.4162703 3.0218031 14.935474 3.4617279 -0.40229547 1.3480825 2.7724981 17.959 -12.378567 4.2606697 10.144585 12.376295 -4.398505 -1.6109504 -2.7305107 0.35334012 0.45604718 6.823096 11.416491 8.392303 5.762073 -8.625208 -1.199659 -15.734334 10.618304 2.0900114 2.1434374 8.606501 14.017393 -7.8169065 8.399239 -16.247452 -5.315337 0.27611804 0.9864013 -6.916677 8.828232 11.245152 16.45541 23.194862 3.754721 -3.1153936 0.12881517 10.5765295 -28.540504 12.18734 19.994602 -2.2669032 13.7018 18.773819 -14.848778 -5.973844 4.707341 11.681115 -6.231223 8.514162 2.2975554 20.533617 1.7498324 -8.850138 1.8630064 3.493642 8.19696 16.403631 -25.461336 -7.9726114 18.076155 -13.317926 0.06400127 2.0008643 -1.9041646 -13.389418 3.8108268 -7.7128654 5.193487 4.7676544 15.78656 24.081543 -2.1291623 -17.324028 7.4594464 -6.070017 -11.086957 15.181883 2.3239753 4.8166146 17.601656 -6.2937818 12.019884 3.64777 12.622214 -2.448726 3.848504 -1.9369793 1.2097862 20.68251 5.502311 -17.082502 -16.409632 2.057622 4.19351 -6.788711 1.0202497 12.581134 6.017293 -5.2732773 -0.810737 8.76627 14.91142 3.4325929 20.462025 -3.2467737 -1.6330365 0.34968698 6.547827 5.055729 10.394667 10.329575 3.6089017 -7.59443 0.75104624 5.144242 2.6928592 4.5015492 -12.998214 1.6582236 -3.5945086 2.1225338 -2.1242056 -8.395447 1.3674568 11.448755 -17.16938 4.144564 -6.0136337 -6.1550746 -8.07702 12.489811 -7.114255 -6.5463014 13.475972 -10.03673 6.845584 -30.340443 6.4086156 -10.536774 -2.5845284 -10.574457 11.688967 3.286648 2.807312 -6.4592814 -8.065209 2.8260186 0.69558275 19.118286 -2.2585602 -9.496869 -2.7052667 -2.8190877 -5.029088 4.3644366 -4.289613 2.4771843 7.9861746 1.3182362 -1.471317 -7.215675 17.90386 12.780969 -0.48805562 -2.4936504 3.9654393 4.7654715 -7.1932387 13.504675 -9.822482 -14.294919 -9.68002 5.388149 -9.034521 -3.279519 -7.418107 6.807228 1.6037421 5.555423 -10.952336 14.216781 -4.6170263 -10.484128 -5.259919 1.9464052 5.234422 -2.9915152 20.76599 -3.9193113 -2.402053 12.94377 -9.139227 -11.067807 3.638699 -6.890095 -2.3045802 13.618842 11.059635 3.1877778 -4.6386366 10.958647 12.010215 11.889427 4.4865417 8.362368 0.13956922 7.06867 -6.6656866 8.499725 0.36768788 4.932632 6.0255	(21Z,24Z,27Z,30Z)-hexatriacontatetraenoate is a hexatriacontatetraenoate that is the conjugate base of (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid.
24934	0.003836467 0.21619473 -0.124546416 0.50444454 -3.8876665 1.0486584 2.491992 0.44689545 -0.1883554 0.6719801 2.2720964 0.02481407 1.2461252 -0.9080028 1.175228 -2.0166628 -1.2351481 -0.96264535 -1.9098582 1.0715008 -2.5230882 -0.7067485 -0.853045 -0.083580956 -2.2498994 0.0038323924 -1.1329935 0.059278272 0.53734845 -2.7288394 -2.0746021 -0.9676201 1.2185059 0.94729865 1.4424251 -0.15221299 0.4002624 -1.0402689 2.0316823 1.2331034 -1.4714782 -1.2669036 0.3095153 -0.3159383 0.00028321147 1.4764104 2.132077 -1.2732837 -2.3206892 -1.5963564 2.8051941 -0.4752916 0.84363425 1.230681 1.5609783 1.3930233 -0.53864455 -1.3189764 -0.3507297 0.6491796 0.62342095 0.533783 -0.45553184 -0.62620515 -1.1716133 1.6464938 1.3657006 0.034284748 -0.009396069 -1.3986868 -0.07555131 0.8044461 -1.7536731 -0.80330706 -1.3010278 -0.0051312447 -1.2187415 0.3824166 0.20135969 0.45442244 -0.9094329 -1.4217529 -0.61328375 0.68833506 -0.32232493 -1.1854222 -0.41255793 0.2685902 1.0001408 0.25335306 0.15579666 -1.4838095 -0.63167 -0.593541 -0.4786244 1.0237749 2.708955 -1.2322361 -0.4819602 -0.305532 1.3002911 -0.9460183 -0.41847938 -0.52971923 -0.21810824 -1.0075827 0.2592693 0.3105859 -0.15815878 0.8694468 -1.0280955 0.83786684 0.6695786 -0.0034694206 -0.505556 2.2879553 -0.39717862 -2.1446908 0.4780696 0.13263097 0.05347079 -1.5270803 -1.4344394 0.09636494 -1.3744569 -0.82542324 0.3524006 1.5577277 0.47383484 -0.35897526 0.7170154 -1.1833599 -1.3326432 -0.79541504 0.35159737 -0.1672382 1.8700999 -1.663948 0.7964976 -0.53749835 0.41092175 1.7900099 0.37464654 1.1420493 2.573078 0.025995176 -1.8773066 1.8788072 2.0505598 -0.7975974 0.8944514 -0.54896045 -1.3538957 -0.38213253 -0.36152822 0.7301272 1.1942941 -0.54449457 -1.5827823 -0.010701403 0.48227587 0.5275849 -0.70165426 1.6534365 0.1003917 -3.6744444 2.6602926 1.3703266 -1.505267 1.59502 0.27134538 -0.80334413 -0.25255862 0.44206107 1.6857064 -0.31220454 0.5299774 0.31087738 1.7648526 -0.4476894 -0.03448264 0.1535737 -1.0022057 -0.2885923 -1.7859743 0.754525 -2.1979437 1.4775681 0.86280805 0.18530244 1.1251942 2.543111 0.65234345 0.17800865 -0.17708737 0.2862315 1.8936301 -0.28320277 0.7556536 -0.07181026 -0.007332951 -0.6685338 2.0856977 2.198409 -0.03127259 -0.42057925 -0.13346268 -0.7560365 0.22342011 1.0599542 -0.80731374 1.3500104 0.76908904 0.4585038 2.9756794 -1.0555278 -0.9282236 1.737156 0.59992826 2.966018 2.5613923 -2.7884269 0.21949252 0.9393645 -2.1176054 -0.95021284 0.3472352 -1.6322452 0.41727498 0.002725318 1.2261364 2.2203023 0.7794858 1.7935932 0.4502714 -1.0423797 -1.0138928 1.1510687 0.9174294 0.16323635 1.4425948 -3.379468 -2.409231 0.7937294 -0.34681857 0.059406355 1.4011987 0.6354579 -2.3595057 -0.5091489 0.24102841 -0.059769187 2.7808762 1.716642 -0.21459949 0.6631105 -0.590374 -0.8381866 0.7144019 -0.41264126 0.1492073 1.0679121 -0.37092513 0.8180881 -0.36255395 -1.0588852 -0.29774183 -0.39631972 2.3969646 0.32508957 -0.21099217 0.8698002 1.3982315 2.1515048 1.5767182 -1.1037483 2.5135996 1.0401146 -0.22668484 -0.8653821 0.88727075 -1.6597973 -2.0475202 0.74616015 3.2538674 -1.5811961 -1.5893489 0.69964075 -0.18967932 1.6297126 2.764412 -0.7554282 1.1235222 -1.4926066 1.3477776 0.17109847 -0.20179427 0.95379734 1.2790776 -1.9094149	Disodium selenite is an inorganic sodium salt composed of sodium and selenite ions in a 2:1 ratio. It has a role as a nutraceutical. It is a selenite salt and an inorganic sodium salt.
4873	0.21926202 0.085766524 0.21934329 -0.11701175 0.1725117 0.31214648 -0.2219884 -0.014576778 -0.2845863 0.19058955 0.794647 -0.46814987 -0.48070842 0.38884068 0.46263298 -0.37432066 0.07097414 0.030051187 -0.33655614 0.18491246 -0.12068468 0.09354609 -0.047688723 0.32482737 0.37887463 0.17889884 -0.58288866 -0.20512837 0.20605864 -0.4638865 0.25629804 -0.6222474 0.13283825 -0.08763112 0.11571731 -0.4168691 0.035931725 0.44413215 0.11435035 0.18896833 -0.5263988 -0.2513573 -0.493968 -0.19497438 0.41253072 0.56693614 0.51129735 -0.4746584 -0.1879663 -0.12507904 0.31269917 -0.19351897 0.30546752 0.12205501 0.2811226 0.32659364 -0.26930916 0.035427924 -0.36413053 0.10548218 0.44517297 -0.25695297 -0.023330443 -0.18898165 0.16918828 0.08595964 -0.00652048 0.22728348 -0.450445 0.16708392 0.061535925 -0.51277125 -0.39254323 -0.14641874 -0.03749398 -0.26886463 0.04685282 0.07864457 0.57706094 0.17230275 0.08627445 -0.19823986 -0.594368 0.16478114 -0.09095477 -0.40162408 -0.17048918 0.33137032 0.24865441 0.46203357 -0.0052913427 -0.49250326 -0.13012737 -0.12432767 -0.2511507 0.40294772 0.19659929 0.10760647 0.099641256 -0.09812741 0.49293947 -0.4558687 -0.27614394 0.119814806 -0.17811391 -0.1864684 0.20878313 0.24029095 0.4588362 -0.11106743 -0.29198712 0.3868772 0.18119602 0.20761164 0.59936535 0.28819653 -0.016153142 -0.63776743 -0.30521548 0.0884844 0.6148709 -0.37052232 -0.09377968 0.049160816 0.014731023 -0.2379348 0.2835133 0.1026353 0.033348143 0.17997356 -0.33285898 -0.084617846 -0.11945316 0.0011303145 0.0088645145 0.22927864 0.52482903 -0.28405997 0.0909515 -0.22010055 -0.25772098 -0.05932553 0.1610911 -0.3166472 0.2524471 0.25993013 0.06183339 0.31529805 0.12265073 -0.10466248 0.16646984 -0.18963052 -0.69360656 -0.22802645 -0.5099146 0.26300022 0.27383617 -0.14821786 -0.07417701 0.15256912 0.3934553 -0.027436107 -0.18692836 -0.10513866 0.5830122 -0.10637556 0.4554891 0.3476759 -0.008598626 0.26378798 0.43540925 0.13646597 0.118369706 0.25862315 0.24484596 0.40723902 0.21879792 -0.04031057 -0.071191296 -0.13135314 -0.0642993 -0.15459609 -0.12907659 -0.6555342 -0.09290851 -0.27864394 -0.70939326 0.5561228 0.34957427 -0.0018338338 0.5332083 0.48255888 -0.21180035 0.46818852 -0.43546104 -0.16863063 0.36113816 -0.1633738 -0.022476856 0.16332129 -0.08640659 -0.5301695 0.23294023 0.5674939 -0.19539845 -0.3497218 0.06915452 0.16225956 0.25666755 0.42126966 -0.55211234 0.33503067 0.32701004 0.10653187 0.16006851 -0.16704474 -0.120064415 0.23741819 -0.017916083 0.09393327 0.30537197 -0.6252707 -0.11948032 -0.23678456 -0.16748273 -0.27290246 0.2588324 -0.4784191 0.48263907 -0.1703087 0.6069972 0.480348 0.067954026 0.48194027 -0.007226467 -0.023346394 0.020944808 0.30069348 -0.22125585 0.10813013 0.61055315 -0.60289896 -0.60505605 0.13541335 0.013300613 -0.10796239 0.43820962 0.33135712 -0.44292232 -0.07203934 -0.0535426 0.705703 0.5372009 0.5840085 0.12891534 0.10384545 -0.016028833 -0.12091158 0.16337426 -0.4574617 0.48011473 0.13200885 0.26084548 -0.018991739 -0.0073005855 -0.10100935 -0.4604001 -0.034886964 0.28968424 0.4544018 0.56007826 -0.23189856 0.41883808 0.85695434 0.3569799 -0.332304 0.34923247 0.18335733 -0.3502338 -0.0023822822 0.01573755 -0.46451908 -0.4992454 0.17620176 0.6297135 -0.14882714 0.24470255 -0.21476594 -0.18722829 0.20145003 0.5112574 -0.29556745 0.32071814 -0.81530386 0.26868322 -0.34604123 -0.52856064 0.008196838 0.61239696 -0.374323	Potassium chloride is a metal chloride salt with a K(+) counterion. It has a role as a fertilizer. It is a potassium salt and an inorganic chloride.
4528	0.7585404 6.224235 -2.6790645 -1.7134125 0.94024426 -5.838991 -8.052531 1.8528613 -4.281663 2.6621687 4.090659 -5.001136 -0.7302433 7.543596 3.0592895 -0.06709719 4.4288454 1.0784755 -5.3425875 4.1625957 -3.3889954 1.2003095 -2.082144 -5.2360682 0.15016928 -0.53791666 -1.6164668 6.802264 -0.95372677 -2.804247 -0.08354209 -1.4194695 2.6901317 3.3481874 0.7078063 1.91556 2.906281 0.9377592 -1.4323895 -1.5976036 -3.1917849 2.7173715 3.688531 -1.8100882 -1.7880455 -2.7143676 5.915759 -3.819914 0.5433604 0.9603926 4.734604 -1.9556621 2.1706934 0.42941007 -3.9580412 -0.87812805 -2.850637 -3.9538584 -5.868682 -1.3787827 -0.11124516 0.16689314 -1.801524 3.0817194 -0.735105 0.5168249 -2.3538558 1.9661 -2.592445 2.780356 -0.783033 2.6933837 -1.4362543 -0.20670722 0.10441503 -2.0052981 -3.9269063 7.021744 6.357489 5.3296933 2.823391 -2.7356558 0.8228971 2.7615256 -2.3002694 -3.0971522 2.368258 -4.339545 7.5883274 -2.958586 -0.81984323 -6.4532876 -0.41405758 0.2718988 -1.5241263 3.1602755 -2.0981107 -0.19910449 -5.2868967 -0.6212249 -1.3413005 -5.201936 -5.2500215 -0.8909695 4.63656 1.6254156 1.000672 -4.188401 0.6512447 1.32624 -1.581911 -3.40974 -2.815606 -3.399439 8.751427 -5.460249 3.1539605 1.8741202 2.1185446 4.7834096 0.43826452 -0.7386655 -3.8925416 1.0244216 7.5651135 -5.9969068 4.541514 4.523589 0.04449079 1.6377237 3.5914953 0.66100997 -7.135105 2.8050086 6.096993 3.3839319 -0.935225 -3.3371572 -0.5309894 4.313671 -1.0851313 -0.21936549 1.2015667 3.016775 7.9042034 -2.5719862 -1.6759701 3.038439 -5.913066 2.4299998 7.907241 -4.7879148 -9.784232 0.8200426 -2.3688679 -0.5547762 2.4912 0.17506248 0.687953 -7.004845 -1.7158507 -1.2741646 -5.306962 -2.473133 1.5139328 -2.5102236 9.486836 3.6650739 -2.7690477 -5.104484 -2.491939 -1.6742287 7.078016 -0.5974733 3.0515208 -3.140489 1.7662424 1.6134019 -4.7845345 1.38411 6.163061 0.020464197 -4.6462946 -3.3273792 4.459093 -0.8078323 -4.7583184 1.4315996 -1.6778374 1.316854 6.9019136 -2.8341455 -0.36933798 -2.3427236 -5.356521 -1.0024143 2.2237911 -1.642691 -0.58839816 0.98364687 4.3585863 -7.9074807 1.163098 1.2645562 2.93933 2.0629919 1.7756538 -2.8662593 5.277063 3.6097386 -0.5166186 6.087222 0.8281496 2.2076528 3.3513165 2.5989146 0.087043084 1.7151473 -3.0523646 -3.2207406 4.45287 -10.599628 -4.1584105 -4.3354816 -5.724537 -1.0327512 4.6787043 -3.9441338 0.41806006 -2.3408096 2.5552728 7.063324 2.8319993 -0.21068347 -1.2283539 0.7939144 -2.9791398 0.411963 1.112803 -1.18327 -0.50616205 -6.409773 -4.3181877 1.5809169 -3.1276248 -2.7589011 2.8677683 0.67496085 -3.4794493 1.7390779 2.1817818 6.977372 4.148748 -1.0622473 -3.2625682 1.4133915 3.7794435 -4.857004 0.2732515 -5.6124997 -2.1062655 -1.528991 -5.605629 1.7224436 -6.5733333 -1.9839146 -2.7653782 2.0401838 0.31273198 5.9589744 2.020389 -2.8542416 0.88101375 7.4430466 8.690177 -5.452486 2.6874044 4.160257 -2.5141675 -1.9268415 -7.986373 -5.748493 -4.736465 5.8263493 1.7165376 -3.713602 3.36006 -0.9402508 3.2231467 -1.4054563 1.0517355 0.7859424 6.713912 -2.1546855 1.8348873 -4.356523 2.0375643 -0.19538224 -1.1176226 3.339474	Nomifensine is an N-methylated tetrahydroisoquinoline carrying phenyl and amino substituents at positions C-4 and C-8, respectively. It has a role as a dopamine uptake inhibitor.
44140629	-0.0031542368 10.400556 -9.852481 -3.807471 -1.0397325 -10.358089 -14.026916 1.2552948 5.242985 -6.5306454 13.830311 -12.61946 -2.4232466 15.7999525 4.089042 2.9405968 14.135573 3.0318022 -22.720125 8.226429 -8.897378 -11.585629 0.69139594 -6.5901895 1.2655075 -2.0603619 -3.6760957 18.51846 0.26789492 -7.0092564 -2.2508488 -10.045202 13.969138 13.995518 2.7335238 11.738091 4.0312004 2.7210593 3.370622 -2.843026 -6.1895666 -4.1913257 3.6593342 -17.942482 0.78976417 -6.3167787 12.296615 -13.52678 1.2766483 4.4574895 9.161734 0.4248219 12.852311 10.829428 0.8225015 11.047023 -13.035704 -5.3227906 -8.58945 -3.587777 1.040988 0.21519692 -3.660342 8.089241 -1.7885563 0.16752046 7.52355 12.31777 -4.365275 11.347953 5.703739 2.111438 1.4903668 -4.268879 -0.52954555 -7.2750764 -3.4498816 15.640512 23.94283 18.283081 3.247957 -9.986311 -1.4550683 3.4968748 -0.110090524 -5.7524285 -4.1599708 -0.14020069 20.93891 -6.286618 -0.42289066 -7.2015266 -1.7480335 3.307443 -3.3374696 10.083856 -2.52518 5.2524204 -10.876866 1.6449261 4.6591043 -12.40389 -17.55508 -2.3356075 5.9917803 2.3777022 -0.85828286 -5.293819 -0.13726486 2.6167216 -5.7772775 -6.511626 -1.8135986 -4.378931 9.292823 -3.316917 0.48321998 -0.76940924 2.8040304 10.009671 6.229217 -8.575276 -11.165532 -5.391339 11.98049 -8.54122 13.876881 4.041327 -3.9986541 6.4565043 4.8017454 -3.53239 -19.199291 9.630607 20.361586 9.947165 2.0621817 -0.98354733 7.8381915 14.267403 -0.99283415 -5.454565 -3.0968502 2.920281 8.818713 -13.005637 -10.136077 9.171299 -10.655516 -5.32235 9.881569 -4.3314414 -21.11241 1.6605127 0.60924995 0.20499676 14.537694 -1.5553546 -7.363404 -8.07369 -2.08633 1.2541215 -12.502992 -6.4207096 4.9204097 -11.725573 24.760925 8.815351 -10.947933 -8.437747 -5.6385303 2.6199186 15.688627 -7.8386645 3.2594647 -5.7850037 2.655016 -3.435182 -4.9289036 7.680117 5.0385036 1.7477298 -12.898725 -9.519356 8.222061 -1.773855 -15.1931715 11.548864 -0.32381886 1.758359 13.67307 2.851437 2.9284601 -0.6766769 -11.048165 -3.4673579 8.457293 -10.963269 -3.3334997 -3.371022 5.8007717 -17.431196 6.8842845 6.065304 1.7961826 3.9292407 -0.7188809 -6.487989 8.148427 0.9631677 -9.246038 13.582204 6.090271 -0.4123453 8.1337 -1.9712327 -3.4331648 -2.1562166 -5.488178 1.230221 11.165552 -17.357418 -8.754824 -0.058368772 -5.6687307 -6.0766525 10.707879 -19.093046 7.5288873 -9.673267 12.921662 13.31781 9.121787 -0.22393544 -2.6230733 3.1853683 2.6811886 1.3120875 -3.2304888 3.2508957 -2.9162064 -17.34536 -10.200679 7.77779 -3.9963489 -4.82682 13.3999195 5.47901 -8.390911 -2.7620673 5.648142 11.029233 6.434293 -5.526319 -9.639546 -4.392123 9.718405 -4.0253677 6.5270114 -10.44969 0.77181494 -5.1690316 -5.4370503 7.350829 -14.25012 -4.2045784 -0.93587494 1.8195405 4.818141 5.585226 11.083585 -9.662736 2.7358136 22.9523 17.577892 -9.62089 5.4897504 11.533002 -8.045615 -4.997531 -24.288347 -11.92204 -10.670621 10.467489 6.5200505 -3.627654 1.4144926 -2.0767932 7.614371 -3.8153186 2.2885802 6.471325 10.914541 -8.99231 9.361808 -5.444703 8.048592 3.5190537 -0.016741857 6.3273096	6-carboxy-2',4,4',5'7,7'-hexachlorofluorescein succinimidyl ester is a fluorescein compound having chlorine substituents in the 2'-, 4-, 4'-, 5'-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.
5280557	1.9277605 7.683679 -5.2086663 -19.315012 -8.792603 -6.690095 -7.138226 11.172584 -8.374375 18.040361 15.580851 -11.741025 14.733359 7.6222672 8.260281 -15.685373 10.479302 2.4727855 -28.001879 -12.69226 1.3466065 -12.203859 -10.403922 -20.703123 -9.788552 -2.1820066 6.3796043 35.865856 -11.518167 -14.360609 -4.011484 -0.029785775 6.326086 4.855843 21.963524 10.848114 -0.68776876 11.83412 0.70560765 -0.30155438 12.106112 -7.704403 -0.7901694 -16.74662 -19.64093 8.251596 0.5663776 3.9905648 -3.2900438 10.499963 16.583351 -8.132794 19.02415 20.128756 12.953105 -7.569503 -7.390153 -6.614955 -3.2997353 -15.8978615 11.533124 -14.949891 3.2413187 25.93229 -9.499703 8.947043 5.8304334 -8.403628 19.04298 -0.14495194 10.9462595 9.977081 -25.845806 5.9853497 -6.8812904 2.6434703 -14.71568 6.450319 9.165997 -10.829408 -13.6765785 0.33206987 -6.713423 9.4614935 3.4122353 0.3354265 4.4373994 -5.1899476 15.83499 -5.816586 -3.308386 8.162173 21.928474 2.6317282 -0.68465436 -0.96146405 14.21245 -0.13453546 9.465814 -3.2881467 8.250421 -0.47690603 -17.159065 -10.118342 -11.526368 9.899524 -1.4742401 -3.9851022 13.912983 11.275473 -8.861046 5.5911016 -24.904158 -3.7210128 -6.7262063 -9.311853 -10.622486 7.540983 12.704805 26.987844 20.97582 3.7536788 17.387218 9.734586 4.0203156 -33.959732 20.115374 20.994444 -4.319312 20.21324 14.00155 -4.724641 -20.927986 13.960773 21.579275 -5.8030157 -1.0006691 7.6382627 41.389877 20.401815 -15.741781 0.96479005 -3.1193492 16.087318 14.108191 -52.209446 -6.632115 8.969741 -32.137432 5.5123744 -11.530559 -1.1655731 -34.77151 14.76295 8.65899 -3.6314936 14.641346 28.220606 37.00988 -14.736261 -32.82933 8.973612 -7.205025 -20.527239 7.060772 -2.5142837 4.907754 22.794739 -16.332676 5.851727 10.132679 23.411104 -2.2818482 8.484072 -13.780445 -7.877769 27.527317 19.524431 -12.489406 -13.43509 0.32915416 0.5544868 -17.272594 -2.061351 20.875824 7.47432 -9.879318 0.8913409 0.86128426 5.081703 1.5921291 29.829046 10.366267 -9.673076 2.902341 4.8808146 16.605392 1.8678867 4.0378814 10.371232 -3.7458968 1.0081578 12.443691 11.869693 -2.2526069 -5.474706 6.073392 -8.635704 7.0884886 2.6139715 -14.23691 8.93834 1.0752786 -21.502611 10.228851 -5.827176 6.1687694 -1.7306496 20.335491 -4.7697463 -1.8210624 21.233126 -16.219625 11.091754 -28.875427 13.31991 -9.331733 6.6063395 -1.5931123 6.2302823 3.0062113 5.7985272 -11.04807 -13.375387 7.286543 3.2572007 9.843643 -13.1604 -10.572571 -18.674232 -3.9020302 9.420799 0.5297867 -8.920918 -4.023228 8.504047 -1.2327595 -0.7585519 -7.648389 19.809599 7.422867 -2.2852294 1.1999134 3.024195 4.206726 -6.8972845 12.327934 -15.266662 -7.680328 -6.2821164 -4.542121 -24.422525 -10.217192 0.54252005 2.3692195 15.518957 10.431656 6.9103065 10.280792 -7.002871 -11.424771 -5.2363806 10.704835 5.9380655 1.2613136 18.521946 -2.282099 0.5200043 10.154859 -0.35522896 -22.925611 21.504469 -15.554948 -4.973366 14.674164 -4.1489983 -2.431368 -4.516846 24.162573 17.356932 19.092926 7.1533175 12.103259 6.105093 -0.9730747 -13.461537 4.4845815 11.128561 7.18119 5.648366	Decaprenol phosphate is a polyprenol phosphate having ten prenyl units in the chain (the all-trans-isomer). It is a conjugate acid of a decaprenol phosphate(2-).
24775137	3.971771 6.4189734 -2.547123 -2.613829 -7.715505 -6.6259923 -6.695073 0.22140849 5.0832458 7.2767186 6.9543815 -4.224421 -0.70861226 11.522379 3.6129558 -3.5403502 12.600256 -2.2998672 -14.27462 3.94903 0.059033155 -13.910349 -7.8062425 0.3715048 -7.880515 -0.51228184 1.4466234 13.730707 -0.046692662 -6.878657 2.0764017 -1.8739282 -1.0053529 7.3581123 10.745841 0.07624987 0.0047697425 5.9050055 -0.627883 -4.16936 -2.4072847 8.16234 9.333238 -8.343071 -2.7064881 -7.0576572 0.63787866 -0.0410492 0.93718284 7.3995843 9.040495 -6.973036 7.235738 2.509995 5.0702453 5.808713 -4.6981153 1.710939 -2.97626 -1.0141227 7.112895 -5.33361 -4.3213854 12.597927 -6.6044097 -0.5077125 5.904578 5.014952 3.5075524 -2.5253456 -3.8480492 3.2471237 -10.542691 0.2168502 3.1050467 -2.2059448 -7.956757 11.395548 4.5903096 8.384237 -4.5305233 -1.3859203 1.1203657 8.13533 1.6739221 -6.116536 3.0520692 -5.4417553 10.849802 -4.904292 1.083484 -0.30286634 -1.1131068 1.7227082 -3.4219027 3.3651433 5.7658677 4.133091 -3.17671 -6.1515083 2.1991737 -10.919344 -8.631149 -0.46987712 6.1544456 5.787238 -1.6974236 -10.836688 -2.4262602 5.9585695 -5.5037665 2.2866738 -0.58780503 -3.1546466 9.782492 -4.6741867 -0.23112908 0.6078904 6.974022 8.143692 1.9584324 1.5924761 -2.7563536 -2.4473295 8.362385 -15.41685 13.573401 3.8993993 -3.4184961 10.249839 4.0112877 2.7021265 -10.569122 6.762542 13.891763 4.192985 2.8044858 3.4545236 9.727132 12.284315 -3.4122834 -2.5912435 -3.3462238 4.0609345 7.6908937 -9.371179 -6.0239415 6.044016 -7.435207 -2.2986472 -0.8572565 -1.4946444 -13.779983 2.5979407 3.8408198 -1.8723304 7.054685 6.5920463 7.68351 -7.5544076 -9.481917 3.0159543 -3.323896 -5.9508505 -5.143686 0.56813544 14.345245 8.741364 -13.444945 -3.3565884 3.314475 9.301658 2.4262593 3.3685544 -4.177552 -3.415025 2.76273 9.6133 -0.6141691 2.798729 -2.1663935 2.3166542 -10.349041 -1.298934 0.7813842 -1.4358553 -9.771899 3.591871 3.266676 1.1822196 6.2673798 4.3818765 1.6963212 -1.9608175 5.384927 -1.5517447 9.07786 -1.1045582 2.1155338 5.627474 -0.16230959 -2.386947 2.3353455 10.814087 1.63133 2.68093 5.928063 -2.182672 5.837445 5.357876 1.1679598 0.28279424 -3.238998 -8.43998 1.7585509 3.6856663 0.14961664 0.1492776 2.6209486 2.1071072 2.8940847 -6.997326 -5.8053603 2.7830784 -3.8350594 -5.8542433 -1.3353698 1.9592886 3.6321146 5.0277104 5.1693993 5.3869677 3.7446163 -3.9770584 0.7733315 1.9912728 4.958415 -0.22043689 -5.761606 -9.093159 -3.2634697 0.5816408 -7.3409204 1.0433528 -2.9740467 -5.1822643 -0.4583275 1.817252 -6.2944036 -7.7480326 2.6864047 3.601317 -3.7128272 0.13449398 1.8890504 6.6027822 3.212361 -4.784625 0.8800827 -0.16435115 -5.82299 -1.2961719 -3.2597895 -0.2815861 -5.5451765 -2.060042 0.29824826 -0.3306522 3.2432976 -1.2706614 0.8092846 -3.5228708 -0.51159877 8.765619 7.814617 -1.0878274 -0.29006428 2.7505765 -0.03502825 -2.0653908 -12.118693 -2.6141734 -1.3669052 5.6064506 2.2630658 -5.961977 -8.195146 -0.5135989 9.518814 3.3583941 4.9184566 -2.2664406 16.188414 0.82102835 -2.8420923 -15.490594 4.517366 -3.0181198 0.5632246 7.8027973	Gelomulide M is an abietane diterpenoid that is ent-abieta-2(3),13(15)-diene-16,12-olide substituted by beta-acetoxy groups at positions 1 and 7 and a beta-epoxy group across positions 8 and 14. Isolated from the leaves of Gelonium aequoreum, it exhibits moderate cytotoxicity against lung (A549), breast (MDAMB-231 and MCF7), and liver (HepG2) cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an abietane diterpenoid, an acetate ester, an epoxide and an organic heteropentacyclic compound.
86583412	7.9197855 13.881794 6.982984 -14.533682 1.9910092 -14.239569 -7.088247 11.717172 -10.16582 9.225207 18.354174 -14.779069 4.426906 -6.22342 -3.3438573 -9.485569 -1.6945677 12.796086 -20.03302 0.34926447 -12.747729 -7.8731384 -1.751646 -24.135246 -8.07666 13.862205 1.44003 18.33554 -12.281447 -13.408262 0.49826252 -12.704045 -4.9099593 11.563212 18.36113 11.728761 -7.1085496 26.275099 -2.440218 14.391396 -5.6322064 -17.982048 -3.1894395 -7.916985 -20.365643 2.3604975 -2.1460037 6.487864 -4.6314397 10.874664 20.33487 7.6450744 13.515221 11.93288 11.761475 -14.9354515 2.7030976 -3.3950455 -3.1643476 -6.6773214 -1.9930782 -20.72936 2.2851536 24.928728 8.66888 3.1764688 2.5168653 -4.2492585 12.005582 -5.933878 1.315158 -0.58806074 -12.13843 9.736303 -6.153704 2.7859075 -7.452971 12.526993 3.955134 6.5794187 -12.838336 -4.710644 0.57894695 13.919203 4.2486787 -1.6603072 8.0453415 9.9314575 22.794416 -11.746109 4.3456078 11.36452 12.030792 -3.1462636 -4.2609644 -0.5946405 7.0575147 -1.9249035 10.688984 12.071814 12.391817 9.091443 -11.310694 -2.905342 -19.702032 7.1675067 3.8826327 -1.7457008 6.997713 19.101938 -9.601882 5.5729113 -18.593487 -2.7798085 5.0281796 2.5098555 -6.5880475 6.557834 14.962048 16.400246 26.551258 4.1459217 -12.871541 -1.9351526 11.261284 -33.469788 19.265003 26.448032 2.1666155 16.125513 23.416866 -12.84985 -10.687454 10.182522 17.036757 -4.2422023 9.837078 4.832574 28.417011 2.390295 -11.049235 0.11202782 0.99566406 11.340005 24.625057 -31.32893 -6.2568917 24.775833 -17.124006 2.514004 5.88744 2.41244 -17.963085 2.4994345 -7.674878 7.6005282 12.439863 22.778921 30.565804 -3.2835739 -23.253077 6.7488294 -11.551049 -15.6326475 16.444435 -2.6881344 13.773378 18.737139 -14.481943 15.812146 9.656969 18.80301 -2.2381873 1.3092531 -4.337763 -2.4168096 29.990984 10.2225275 -19.175077 -24.683802 4.175023 4.6286397 -10.58187 2.3423378 13.560858 7.4606276 -4.715974 1.6639884 11.074151 16.847588 5.7873764 29.447508 -2.836463 -2.6852994 -3.4028091 3.6214945 5.425179 12.712788 8.159431 3.7152424 -16.48392 -1.395958 7.772263 8.885904 5.365718 -11.464932 3.1428628 -0.39468116 2.8715327 4.5590425 -9.996155 -2.4490218 9.398173 -17.225048 0.5822804 -1.9959607 -11.043606 -5.1849365 21.253256 -5.4936695 -7.2384214 14.163612 -12.51193 9.945297 -37.22221 3.8286605 -11.797226 -0.4454316 -13.533487 14.041759 3.169379 8.0492935 -10.783411 -12.055541 5.279786 0.71040595 25.96521 -2.3176537 -10.267892 -0.622861 0.7054653 -3.6824975 5.6583433 -7.771777 7.3612013 4.853376 1.941826 -1.7852788 -7.858861 18.168934 13.948225 -0.31883994 -1.6679692 2.6711857 3.994991 -5.127236 13.688247 -18.055544 -11.561475 -8.275374 6.589184 -11.433878 0.20912653 -9.904969 13.337274 -0.14680281 3.1369154 -10.307141 17.871553 -8.198085 -10.683063 -4.543151 5.8692365 4.4599338 5.9716725 24.696419 -5.645222 -10.689603 13.311677 -7.6167583 -8.324535 -1.3954974 -10.880438 -3.871839 19.29871 8.875725 4.12445 -6.6340075 13.144239 9.876528 20.087679 5.6188626 13.460133 -4.10938 9.6253605 -12.806598 6.0811987 0.48627785 8.926218 10.922034	1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-) is a phosphatidylserine 36:2(1-) that is the conjugate base of 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine.
118797947	3.2307703 7.0117855 3.2982333 -13.286759 1.2926271 -8.629028 -5.129375 7.5429316 -9.677023 5.0634127 9.455957 -13.0083685 1.7205778 -3.2215629 -2.111059 -6.125564 -2.159904 6.2452164 -14.937165 0.39584818 -9.74184 -6.5509987 -0.9161001 -18.538084 -4.933098 10.619513 2.669711 13.020437 -8.637165 -8.554396 2.863908 -8.70196 -3.0885193 9.166489 12.047002 9.338401 -7.315602 18.035145 -4.0068784 10.367836 -2.345699 -13.7554245 -1.3307972 -3.1385577 -14.707614 -0.47963214 -3.8018506 6.0471883 -1.4852719 11.606709 10.106297 5.7187996 8.572596 7.962886 6.7876635 -9.66847 3.261179 0.34519112 0.56139296 -6.0270014 -2.7285733 -16.502975 4.408522 18.712963 7.3379736 1.4939518 1.4306562 -1.3274779 3.6287732 -3.6096878 -0.8362427 -1.0792772 -7.9429574 6.778062 -4.1972675 1.0657334 -3.1363688 8.935469 2.1132462 3.2465286 -11.16897 -1.3689642 0.8439264 11.550917 4.095818 -2.152801 5.06855 3.7154465 19.372547 -7.632965 3.736351 7.8517447 6.7761416 -1.979181 1.5938244 1.2533101 0.5916429 2.0810711 4.959784 10.584451 7.705961 6.392157 -7.6678452 -2.064179 -10.529929 6.20394 0.020271078 4.6576314 4.3456674 12.65852 -8.472378 4.761954 -12.875861 -3.324926 2.162874 -2.0829923 -4.263292 7.8833556 8.813725 15.091359 16.748579 6.104078 -9.364021 0.84811115 6.870466 -21.173845 11.774475 17.37465 0.19811371 8.264312 17.514969 -8.584728 -7.076208 6.982065 10.125959 -5.2656302 4.970725 3.138016 20.90594 -1.4850074 -9.601064 1.5644767 1.8674319 8.27479 15.839425 -23.190105 -7.13407 14.976714 -12.462319 1.604725 3.1822543 -1.336386 -11.839511 6.0370126 -6.3800187 2.8621063 7.688142 15.152422 21.193945 -2.0317748 -14.421554 3.6011238 -7.777049 -12.049037 10.653341 2.0060794 9.809851 12.608328 -7.0509033 9.74711 4.2746954 15.03265 -2.707109 1.0793692 -5.3853955 -1.8047669 20.973778 10.336244 -19.022896 -21.372206 1.8803552 2.2776256 -8.096179 3.5780327 11.426559 6.9405117 -3.1024144 0.8446096 8.256686 14.118544 4.477857 18.898832 -4.567078 -2.636376 0.53658915 2.09955 2.4478343 9.462613 7.8672395 2.0919857 -6.935651 -1.1456933 5.675308 5.9522853 2.7524939 -10.712 1.0889144 -0.43067068 1.9569037 0.72505844 -4.537729 -1.4767039 6.8710628 -12.418408 -0.16747355 0.3474673 -9.024689 -3.0159574 11.719821 -5.4138265 -4.8141904 8.566207 -7.12204 7.3799663 -25.858013 3.692862 -8.512893 1.5989244 -9.857086 12.224853 0.29065955 2.074104 -7.8269844 -7.061335 3.832289 -0.74005103 14.997644 0.4757118 -7.4621387 -0.0056440383 -2.2017488 -3.902915 6.1419454 -4.7563043 6.781898 6.228195 1.3094718 -4.942236 -7.1042213 11.331227 9.3697605 -0.14166324 -0.78819424 4.1996098 2.3778996 -6.7693715 9.631952 -8.581368 -9.6909485 -5.107394 3.2838876 -8.103487 -1.9640435 -5.536433 8.717239 1.1000978 3.5608556 -6.9696484 12.447347 -5.3678665 -6.3220797 -6.7077 0.34577852 2.5454698 3.2940562 15.628587 -4.806484 -3.7212048 10.613517 -5.7753716 -8.676729 1.2495189 -3.3777494 -0.030220866 14.6435375 6.241934 0.41606605 -0.8085095 10.636399 8.5856 12.96879 3.8541815 9.872761 -3.1462858 3.3788908 -11.771491 6.0007825 0.38612002 5.731259 6.728414	N-hexadecanoyl-14-methylhexadecasphingosine is a ceramide obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a hexadecanoic acid.
122706397	6.401233 20.657885 5.079482 -9.746195 5.439919 -26.976938 -6.597122 15.406078 3.0519073 13.076708 19.101175 -17.497576 -1.3757285 11.345448 6.478182 -10.434506 3.9776516 -2.350995 -32.934547 13.677712 -25.436714 -18.185478 -18.773716 -18.185326 -16.620596 5.7548513 3.6898775 20.562262 -9.150703 -16.67515 -0.8033548 -3.9158497 1.6119984 15.704853 18.976488 9.622457 4.7065444 16.917786 -1.9218484 6.1534133 -14.160552 0.5135871 -2.8424523 -9.814896 -17.971737 -0.9129716 12.523195 -1.6824751 -3.9447873 8.85233 24.68031 -0.6809094 12.8512335 10.629757 16.783339 -5.735902 3.5156837 -4.1525736 -11.079219 -11.838109 3.1402912 -11.807673 9.553665 13.835147 -4.3765473 0.8887328 9.0530815 2.2684524 4.193864 2.2940419 -0.8658974 10.575317 -20.908678 6.046311 -3.588332 1.3611801 -20.42004 8.806351 8.355861 10.108086 -7.0779614 -10.452669 -1.7368855 7.1216416 2.1730907 -4.1907625 13.57625 8.062761 18.761173 -8.665263 -5.701774 -4.620816 3.755206 3.434406 -8.166288 3.4031787 14.254609 0.015585922 0.37232906 3.182419 8.477414 6.7208376 -11.665228 -2.5597837 0.17133783 -4.302036 -0.8219162 -3.7577906 6.5903153 21.648596 -19.367306 -10.007695 -14.519835 -2.9326098 17.050064 -1.1075978 0.42173538 0.903075 13.484902 13.9413 17.751545 -2.7011125 -26.336704 0.10781996 13.605022 -24.654959 29.8055 19.595575 -0.8212012 18.157118 16.270592 0.46806645 -21.155733 18.449194 23.947132 2.5057507 5.4022717 -2.0701857 26.814505 14.929411 -2.5277328 -6.850872 3.115479 17.45229 30.010756 -25.164429 -3.638924 24.975132 -23.232212 2.965577 16.541351 -1.9264479 -27.354736 2.621998 -4.549537 2.5532243 17.23181 19.564363 20.207382 -13.310398 -11.839365 2.3731482 -20.434008 -13.526419 9.141415 -13.481126 30.424736 11.955796 -18.64183 -3.419724 4.904862 12.425446 12.443592 -6.4326873 1.4494028 -10.450535 24.52353 10.436676 -2.9825883 -8.5628 5.7589293 -0.5807795 -8.305405 -2.9604661 12.917877 1.1188064 -5.8144774 0.085887164 2.7173643 0.86957914 17.476873 12.136126 2.2544856 -5.935973 -8.987682 2.2711155 3.8219795 -2.6080074 -3.3673158 -2.4031374 -8.696987 -13.792022 11.240984 18.933462 2.6076348 5.080962 4.0219374 -3.2724109 16.373062 14.152469 2.904131 3.06379 -1.4900746 6.1805496 -0.5608299 12.518966 -5.943699 9.819354 11.89047 -0.9049944 -1.6061804 -13.175727 -11.414893 5.261038 -19.862112 -10.125349 -0.32992694 -0.36155757 -0.4167469 -1.8815503 0.34778094 18.36884 -5.888383 -8.059284 3.0255444 1.5806444 15.968398 -4.769211 -0.28082436 -4.350182 6.768078 -0.05206728 -0.73779035 -7.0168715 12.991095 -2.387893 3.3796916 -5.24919 -5.921284 -1.0090511 13.970148 10.714189 7.126484 -0.20706548 -5.890387 8.011835 5.4931827 -18.905094 -3.2049897 -4.1060834 -0.8504925 -7.618125 -4.703449 -0.7695509 4.4280505 -2.9558225 5.0018916 4.9196053 10.365421 -4.6353436 1.8281881 4.0246577 12.380426 2.494776 28.391376 0.693866 3.0347161 -9.458894 -0.6568037 3.0850382 -1.1478895 -10.497654 -11.936992 5.4838505 16.22212 -9.66237 0.22626252 -6.7709894 9.815575 -5.505821 18.937288 2.0350788 17.492674 -10.771951 2.2497177 -19.20392 -5.1206703 9.393464 5.251131 8.567386	(2R)-ibuprofenoyl-CoA(4-) is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2R)-ibuprofenoyl-CoA; major species at pH 7.3.
131953109	6.233398 5.705673 2.202835 -7.0126424 -5.952955 -6.133025 -6.9223614 0.79031473 -4.0592375 8.066211 13.6664 -6.4239206 4.7329597 7.2298245 4.4384007 -5.760123 8.45821 -1.43384 -10.789575 4.0283175 -2.037192 -9.334695 -4.950239 -7.4334846 -8.184339 1.9861145 7.1444683 15.640472 -3.0029848 -8.781859 -1.4952629 0.07340351 -1.3588068 4.521595 12.847481 4.000187 2.4131067 2.5917842 1.1940569 2.751225 -0.60635835 0.04257244 4.788449 -4.150393 -0.33644378 4.0448494 0.13571562 -2.0876517 -0.9955411 0.15176392 8.287376 -1.5558548 1.3464674 3.2156422 0.9177121 2.8459764 -2.6040282 3.6853828 0.032489866 -2.688383 4.698304 -1.6591895 -1.8485944 7.9384136 -2.7640955 1.9623654 2.6622586 2.6200073 3.4551728 -7.1532764 4.827843 1.0567938 -10.417794 -2.2594066 -3.0001838 -3.9143553 -7.429006 8.506383 5.0628824 4.4708543 -3.9274054 -3.1204162 -1.3533187 7.0280848 1.879734 -2.2203217 -4.399403 -4.124869 7.375885 -2.6332636 1.0654981 -0.6028545 3.1910186 2.5822668 -0.99356276 1.9368944 1.7433385 0.28680423 -4.6570888 -0.093637854 5.5913386 -7.2408867 -5.863393 -0.99749875 -0.49973476 4.5391765 -2.7996345 -3.2341244 2.1264803 3.5427256 -3.6043155 3.4593363 -6.653047 -7.34642 4.238529 -5.734354 -3.173314 4.398108 4.684518 10.029619 6.611625 -1.1958249 4.1681385 -0.8925396 5.572508 -11.3831835 8.324971 4.5098314 -3.1078014 5.977819 1.2165703 -1.4633524 -10.551989 3.6084068 7.7166934 1.4354877 1.4844539 -1.9543756 13.493076 9.053852 -2.5090654 1.2037864 0.8610845 5.220205 5.6408935 -14.993273 -7.13575 6.3465385 -3.5255857 -2.6353364 -4.4261065 -0.5985959 -8.857644 3.4757037 5.280014 -4.0263605 0.9442892 6.294175 9.643852 -5.6385818 -7.2143745 6.3492823 -0.29335243 -4.8200493 0.9828694 0.44493163 5.5156674 8.102812 -6.025918 -0.7716528 0.91653645 10.159504 -0.10462646 3.547742 -4.2219815 -0.37876508 4.7922907 6.0054073 -1.2293847 -0.24473234 0.8111081 -1.0980854 -9.581666 -1.2979345 0.5003457 -2.0140283 -8.077955 1.9655194 -1.7704835 0.33844778 6.3913794 7.6029577 4.41382 -2.679154 4.682343 4.7411084 9.41547 -3.9148822 4.2756853 3.2075949 3.2190197 2.0523407 2.0460527 5.904327 -2.0515976 -1.3099728 4.7064514 -3.9860978 5.6603627 0.21983698 -1.118099 3.9629543 2.8409855 -3.5174313 5.7454805 -2.2039928 0.49796283 -4.303678 1.8947294 1.7271085 3.2470248 2.806338 -6.922081 2.3406138 -4.2570086 0.99060833 0.14317165 1.7068312 1.2400278 3.6454902 -0.012250706 4.175013 1.1722165 -4.765885 0.7856092 -3.4860067 -0.305483 -4.748618 -4.57894 -8.005686 -2.9470437 0.025143486 -2.7805529 -1.8471353 -0.65687865 3.132136 -2.3330517 3.9370093 -3.8963974 1.7898065 2.954213 2.5943348 -0.7835657 1.5717859 0.5690275 -1.0641778 5.9607205 -2.5232267 -1.0115056 -4.3540087 -2.496127 -4.711206 -6.067137 -0.791247 -4.744766 4.1639977 6.1480417 1.8865309 5.026829 -2.3145642 -2.2181337 -2.3492398 1.8065557 6.927493 -1.0219725 3.2208385 0.42166343 4.91018 0.9004572 -2.2263649 -10.427296 6.220714 -2.420354 -0.521927 1.5616851 -0.7818732 -3.149622 0.6901315 5.6458125 6.339515 4.875796 1.8630378 5.135771 2.1020296 -2.8448532 -7.2322583 0.6421381 1.4314125 4.3551974 4.3978543	All-trans-4,18-dihydroxyretinoate is a retinoid anion that is the conjugate base of all-trans-4,18-dihydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4,18-dihydroxyretinoic acid.
52937879	-6.8450375 7.122008 -10.797953 0.5208716 -3.2895148 -11.860335 -8.732571 3.645179 1.3071299 6.2765217 3.0308013 -11.651654 -0.12662305 24.939562 6.659031 -0.35465193 11.346378 3.1873362 -21.940685 8.64548 -11.290284 -11.93468 -5.1430597 -8.324925 -3.4754574 0.27725857 -2.8719158 17.206905 -4.776391 -8.489648 -1.9207338 -5.054095 6.502412 9.569145 9.544367 5.759827 0.6723035 1.9006369 -7.119128 -2.0051782 -0.49979496 4.40453 3.2160726 -10.141773 -3.1425037 -9.207537 10.837886 -1.5919676 5.491472 10.617806 10.387154 -6.047044 9.5058975 5.389772 -1.7983607 0.44004932 -7.5599556 -5.8691688 -7.708166 0.5648697 -1.8313686 0.54227513 -3.5643718 8.148655 -3.622822 -0.67114186 2.6423352 11.457945 0.050457843 2.011285 0.19202882 3.8546236 -9.369013 -2.8657017 1.1898434 -9.462166 -11.142315 18.104477 15.624165 15.919754 1.0201488 -5.9302335 6.1284924 7.9412484 -1.2182491 -4.2405295 8.034749 -7.0660696 19.163698 -10.883213 -3.8220494 -5.738242 1.0891504 0.81020546 -5.546653 10.052444 -0.55493474 3.9829195 -5.5266495 -2.6431847 -2.3451662 -13.7158985 -16.479073 -2.7124648 15.561293 3.3526223 2.0648856 -10.365604 -2.9961596 7.646244 -9.305866 -7.339492 -9.853522 -6.258422 17.167528 -9.15901 6.8665934 -1.2631329 9.432358 12.812808 5.2676573 -0.8671393 -14.726006 -5.0582952 17.578775 -18.273167 19.453289 6.480097 -3.6766508 11.960277 12.503591 -2.440847 -18.638422 5.969283 22.78351 8.258709 3.4329064 -2.7315817 8.122707 18.464083 -6.105917 -4.3175917 -3.844545 10.020013 17.118095 -4.660704 -4.3314567 8.4600525 -15.111893 0.42050564 10.271585 -6.600278 -33.940678 4.1990447 -3.5528214 -6.01873 16.29305 2.6355073 3.3147526 -15.523831 -5.5486345 5.0854163 -14.484525 -5.5940523 6.825975 -6.8907084 20.544098 11.260869 -9.519783 -10.114495 -0.66611415 8.065307 12.132067 -3.2484834 1.8286862 -10.259197 4.5595117 8.930823 -5.153305 7.681783 6.806983 -1.012027 -11.359341 -8.858947 8.879512 -12.307092 -12.066489 11.591033 2.8471453 0.23052818 14.002033 3.0881033 2.4786508 -2.172545 -7.665133 1.4315491 6.1477594 -4.206642 -1.8605747 2.3174274 2.6563153 -18.296665 7.1967497 9.803887 1.0787227 5.9054637 1.1623193 -9.089763 7.131414 3.9986122 2.6005673 11.183361 4.530757 -0.33111674 7.9882474 4.2738867 0.90978676 3.6113086 -7.2416577 -6.6941953 6.4441433 -20.7562 -7.7445216 -3.3029907 -15.7478695 -7.9147625 5.760906 -8.207915 1.9617362 -9.13946 5.0332227 10.445408 9.848913 -3.6116214 -3.4106467 -2.073078 2.8027265 0.07967827 1.0305216 -5.3936915 -0.09727855 -12.73184 -10.065013 1.7841825 -0.024787486 -6.668099 6.784271 1.0421257 -3.9734998 -2.432953 11.742897 11.441392 0.8241353 4.9474554 -6.7623124 3.8951702 10.220553 -13.845236 2.2161138 -6.539892 -5.8246307 -4.7526746 -18.080252 1.3714756 -18.130468 0.044973016 -0.09387673 0.42745233 5.581728 9.065795 6.206988 -9.084144 -2.0162933 16.34299 13.884544 -10.314384 6.0267363 8.401279 -1.8961295 -8.144488 -22.695494 -11.385757 -10.340753 12.700055 8.983075 -13.134694 -3.1817846 0.18874973 16.255253 2.4836812 -3.4459507 -3.3056395 20.261633 -5.8516655 0.31198597 -11.898166 7.408867 -3.4622478 -1.3573844 7.7263627	(+)-jasplakinolide W is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of catechols, a cyclodepsipeptide, a member of indoles and an organobromine compound.
2361	-2.8071854 5.384357 -2.2325852 -2.194671 0.99404234 -8.074326 -9.308315 4.74284 -4.2996416 2.6477904 6.360167 -6.563661 -0.3214134 9.661594 5.8480496 -3.5072994 3.6000705 0.9742927 -9.76769 4.414763 -5.508912 -0.9459378 0.5631327 -5.4146905 2.844034 -1.5184349 -3.2976985 6.1680937 -2.8846319 -4.5030036 -2.8072424 -1.4543573 4.2077293 1.663173 -1.0639838 4.765583 3.098967 1.4878558 1.273157 0.011934031 -2.2899132 2.9494014 1.4214453 -5.2045736 -0.86680603 -2.334053 9.870916 -4.312438 -0.78581774 3.5934672 7.6256056 0.1929375 2.7663462 3.4290352 -3.7344804 -1.3232999 -4.8259816 -7.2629743 -6.1724377 0.6361832 -1.3119719 -0.14183053 -1.7962273 0.29413727 -1.1652067 3.3598194 -1.987362 1.5399075 -1.7500534 3.6681197 0.7456138 1.5039139 -1.2006937 1.42174 -2.0660553 -1.9565278 -5.0904627 8.993631 5.829203 8.05347 2.7625878 -3.884121 2.7667909 -0.15214685 -2.555893 -0.91010624 2.1754277 -3.5803242 7.726623 -2.8802257 -0.9575074 -9.499148 -0.83671695 0.15999937 1.5620307 0.20454141 -1.2488033 0.04876936 -7.244984 0.12852722 -5.44533 -4.6135554 -4.9465704 -2.3529403 4.8413324 1.3407968 1.5349913 -5.680646 2.9717388 -0.75083244 -3.3620613 -3.933838 -4.2402024 -2.1338334 8.280776 -4.4470806 3.3070261 0.13597895 2.1506567 6.985108 1.8726547 -0.4934147 -5.382158 -2.3349752 9.525863 -6.341506 2.9102223 6.419786 -1.1623523 0.23955274 5.4892006 1.9897976 -6.875142 1.4178649 7.8528237 4.71747 -4.1167235 -7.359953 -1.8228055 6.8455043 -2.023776 -1.7733426 -0.37310535 6.498483 11.995614 -4.116252 0.100214034 0.39405963 -6.758649 0.32890484 12.125641 -6.8929367 -14.080057 2.5047762 -4.0507197 0.05864052 2.5307336 -0.86894685 -0.22478573 -9.8544655 -0.18702614 -0.5375064 -3.6782553 -3.5167634 9.138623 -2.4851694 10.74325 4.0104733 -3.0086567 -4.640154 -0.6916535 -0.79630935 6.7605 -1.6492798 3.9699197 -3.484314 5.025303 -1.7717025 -6.5752497 0.794073 8.98257 -1.1716841 -7.185035 -1.9344635 3.4922569 0.6245886 -8.526003 3.8960915 -2.4501877 -0.37294316 8.225871 -3.9423563 -1.3762627 -2.047292 -7.612301 -3.139346 4.0147147 0.26076818 -3.1377976 -1.6387017 1.2684674 -11.848592 0.7243421 3.052089 0.4315669 1.799181 0.7626826 -3.0706027 7.129164 2.9870286 -2.087881 8.563068 1.4967867 2.57678 5.3565955 2.6480489 -2.4761295 4.8949647 -2.4928465 -4.5859227 2.030212 -10.967358 -6.6494393 -6.3568354 -7.00049 0.8841098 9.376183 -3.5516286 2.7256658 -4.935068 2.98094 11.1741905 4.2006555 -2.0015774 -4.611281 -1.5729725 -3.060915 1.0055667 1.0803502 -1.7363033 0.109353244 -7.740018 -6.1762724 -0.03750211 -0.8153408 -3.2422457 5.3378334 -0.3536413 -6.4886785 2.7157583 1.721215 6.8408136 5.9561653 -2.2194698 -4.8909426 0.4734144 4.9462743 -4.259721 1.1140083 -9.522832 -1.0890825 -2.9998355 -6.820868 5.7601824 -8.3960085 -1.6561899 -4.0748987 0.406418 0.66736346 7.0003867 4.601584 -3.1081157 0.9567727 10.619279 11.807672 -3.536704 4.5430365 6.7807474 0.5278168 -1.492614 -8.461998 -9.362497 -5.388046 8.938288 3.424217 -2.8802996 5.310494 -0.8608076 6.7344623 0.63746786 0.8426714 1.8546586 6.749205 -2.842362 3.613036 -2.7714953 1.5172147 -0.24199301 0.38344187 4.901351	Beta-naphthoflavone is an extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone. It has a role as an aryl hydrocarbon receptor agonist. It is an extended flavonoid, an organic heterotricyclic compound and a naphtho-gamma-pyrone.
78076	-0.67018133 4.862834 -1.10425 -3.555113 0.04930981 -6.822916 -3.1972947 3.3755193 -0.08204124 1.6107955 4.7414584 -4.256762 0.7553405 0.9420095 1.9800997 -1.4516666 0.47675037 -0.6418208 -5.406649 3.675253 -4.1366615 -5.3769655 -0.9641785 -5.2966366 -0.8396688 -1.1571326 0.996344 3.3992374 -2.08136 -4.8382187 -1.4606206 -2.5065615 2.22646 3.280036 0.4216376 5.7455087 0.7464824 4.1104484 1.4694614 3.1847677 -2.5643578 1.3815569 0.4651399 -2.2334437 -1.2017388 0.8406866 4.324524 -1.2728939 -3.0511746 2.914621 6.290207 -0.60833925 2.1859975 4.388167 1.8801568 -1.8911049 0.016262002 -0.900958 -3.0143452 -0.25661764 1.9099894 -0.29853997 0.54868335 -0.037436903 -2.2022815 3.7912624 3.260602 2.139879 -0.28160462 1.2576785 2.1917267 -0.18077748 -2.6760988 0.61078274 -3.1174843 -2.256147 -3.8170936 1.8979499 6.4661846 2.7335045 -1.7176961 -5.360569 -1.7595481 1.5517768 2.004487 -3.2885845 -1.7202687 0.8465605 3.4399824 0.65658563 -1.3664665 -1.3678467 -0.72894514 3.5280747 -0.44490606 1.1880716 4.1310096 -2.9542675 -4.2789874 -0.026914835 -0.5251622 -0.99091375 -3.6888795 -1.8018658 -0.7977068 -1.1417323 -1.4419631 -4.103779 2.2660904 1.9717873 -4.9763656 -1.4782548 -2.398598 -0.2835629 2.339987 -2.3611128 -0.39779598 1.8645327 1.2115736 5.21136 2.5970457 -1.4174633 -2.8945262 -4.454056 5.540618 -2.8602128 5.9171424 5.172024 -1.7191147 1.392506 1.4559329 -0.4507231 -6.7491302 3.922848 3.059839 2.284098 -0.88499445 -5.0918093 6.6949735 4.2162743 0.98552144 -1.8685491 -1.4686742 3.0505354 7.3622823 -5.827804 -1.6909161 5.0595307 -3.0931091 0.30107033 3.449237 -2.6364534 -5.8796706 -0.06706542 1.48155 -0.57109123 4.486338 0.48939294 1.6271864 -2.299814 -4.211861 -0.6522456 -4.0698886 -0.8205749 2.949381 -3.849354 6.5758166 4.021432 -6.2512636 -3.3016524 1.933163 1.3712682 4.7133784 -2.1747127 3.255253 -1.6986129 7.7268095 4.65896 -3.751781 0.053299204 3.6995897 -1.3075815 -4.8449707 0.40152675 1.0587406 1.5794625 -5.5176277 2.631408 -0.17572677 0.29715708 5.179057 1.2025142 0.15769888 -1.7944156 -5.5526924 -1.301081 2.719617 0.08559758 -0.42832607 -1.5078399 -3.6675277 -4.942124 1.5260649 3.5489364 -1.3522236 0.040442545 2.88164 -1.5192423 3.6902163 4.0532303 -2.1572618 4.5007806 0.025055084 1.7436335 4.098504 -0.49987733 -2.9389548 -0.06479446 0.6396037 -0.8299 1.3356229 -0.61983275 -6.4924774 -0.70929825 -3.433062 0.2711624 5.8565865 -1.5078976 0.53231347 -2.3708076 -0.10128935 6.8579187 -0.7218774 -1.8908007 0.24125132 1.4746664 -2.192947 0.8048429 0.3243467 -0.18856418 2.204559 -2.2143724 -2.5812027 0.42249867 0.48583722 -2.7574365 4.585086 0.7133433 -4.1616693 2.1993241 2.384085 4.984518 4.1763244 -1.109331 -5.3172765 -1.735464 4.4013734 -3.5951433 2.0528111 -5.375056 0.62333673 -3.4430923 -1.2378918 1.8454615 -4.430037 -0.6346718 0.48828718 2.5528078 2.9334953 0.87737316 1.9046607 0.69258416 3.9556057 7.822214 7.0561028 -3.0719442 2.7239442 1.9121337 1.5992895 0.33270133 -6.6124043 -2.2407298 -1.2684788 2.936141 3.9075093 -2.671679 1.8357445 -0.55276036 2.536669 -0.894621 6.280347 -0.35917625 4.1630793 -3.4346683 2.4453976 -3.6453872 0.46579266 -0.51610196 2.9373536 3.0609496	5-acetylamino-2-nitrobenzoic acid is an amidobenzoic acid that is benzoic acid substituted by an acetoamido group at position 5 and a nitro group at position 2 respectively. It is an amidobenzoic acid and a C-nitro compound.
5485207	-2.625975 3.3630292 1.2475983 -0.40614015 -0.53205794 -11.895716 -0.84296685 0.6627749 3.6360261 6.7141137 1.4835536 -6.0322027 -2.9563928 6.0960727 5.091342 -3.0704584 4.1845717 -4.809719 -16.600307 8.008826 -6.001622 -6.8182735 -6.6764655 -6.863345 -5.1633325 0.8636911 0.9147771 6.5119414 -5.151457 -5.179661 -2.53736 -1.2808375 0.4624064 8.427983 9.934115 2.4696326 -5.583193 9.521433 0.2419617 1.2588152 -5.0088706 -1.0696354 0.9506277 5.6875496 -5.262743 -1.1030029 2.0261242 1.5501387 -2.9876878 13.050057 5.211599 0.42707944 9.240808 3.6447392 7.974468 1.5414772 -5.640593 6.112708 -0.95478034 -2.5477397 3.0105762 -7.4336596 -0.29436988 7.1623273 -4.371911 0.5403592 1.1373938 0.67184335 0.8814477 -3.0238342 3.490893 1.8495399 -4.6904874 2.2818987 -1.4840367 -4.6523967 -11.8662615 8.583114 1.824683 4.7771864 -3.8909745 -4.40102 -1.9476708 5.2984114 1.3242996 -0.89269716 1.8465452 2.9821608 6.462971 -2.166031 -0.9143275 1.8070438 -0.28264755 3.7783918 1.0653855 -3.7259254 6.805803 -1.3986586 0.37411442 0.67039084 1.9286373 2.6642475 -9.467569 0.9302634 3.068348 2.590826 -0.7316282 0.5292345 3.3179958 3.9074318 -8.145327 3.3198314 -1.0695144 -2.863081 3.4989724 -4.026389 -2.1806574 2.822485 5.19586 9.040636 7.6472373 1.995089 -6.5649366 -5.09337 5.568915 -10.9428625 9.916595 3.8021235 -5.9348874 5.973709 2.684844 -1.4675462 -5.2815156 9.37589 9.465633 -1.1528068 3.6573198 -2.719195 9.814043 6.5238814 -8.240036 0.85145766 3.0864015 2.9074354 17.155062 -4.522945 -6.5549407 9.850095 -9.565567 2.1559815 5.1065116 -1.3857329 -4.8153205 2.2515187 1.3211699 3.9342086 7.607606 7.0172014 13.839685 -2.2546706 -11.590299 2.3612373 -6.2715983 -0.09914478 3.7594142 -1.248061 14.953921 5.6604753 -5.2846265 0.5042851 5.3521647 7.2043004 3.7885334 -1.6908368 -2.1075952 2.2047489 12.365298 8.584374 -2.9205034 -3.3165905 -3.4168234 4.105529 -3.9353924 -0.00041492283 4.1621776 0.60131276 -1.1399927 -5.1166744 4.1383624 1.0426989 7.1443524 6.9161615 1.9267346 3.3404207 -1.453509 4.2049522 3.3951967 2.524599 3.1515398 -0.08184198 -3.069131 -5.248925 7.0300956 7.852156 2.2814887 -1.7281417 -1.536998 -1.5019214 2.2876852 4.8953924 -1.8580334 1.2618171 -3.1011107 -3.2708402 -0.24512446 4.6621428 -2.3977978 -1.1708202 3.8538837 -5.420366 -3.786956 1.3479663 -1.7649014 6.9161205 -8.653798 -4.455391 -4.93344 2.7637877 1.8912058 3.6698406 2.1243513 2.9449832 2.4672625 0.39463702 -1.5486431 0.14557709 8.795008 -0.6294947 -9.802272 -4.523678 -0.41143346 -4.019538 1.9920808 -2.5404923 2.4466686 2.476163 4.0341063 -7.627068 -3.0878248 1.6863658 2.3337133 4.417546 -1.8163034 2.4105673 3.302301 2.9265397 3.3636813 -11.035403 -4.9747834 0.011963487 -1.4377513 -5.0663104 -0.9049312 -3.3185053 -1.1192272 -3.6955068 5.5728707 3.6212342 6.7193365 2.1476767 -2.6905801 -2.6919596 0.7747892 7.2568336 9.432907 6.0290565 1.0308877 -1.8623145 6.00181 -2.3578863 -6.0329313 -2.8698237 -2.9440057 1.4483266 10.178583 -6.4570627 -0.30732644 -3.0902648 10.902186 5.93257 7.6115565 -3.6574986 11.953146 -0.29932386 2.3748298 -6.474626 0.5096505 -0.11401065 7.62623 3.2077243	Glucobrassicanapin is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 6-[(sulfooxy)imino]hex-1-en-6-yl group attached to the anomeric sulfur. It is a conjugate acid of a glucobrassicanapin(1-).
5788	-1.0473865 1.940851 -1.8504062 -2.1011612 -0.44182193 -3.426159 -2.1525583 2.4669302 -0.11685076 0.6816644 2.2302096 -3.9448972 1.0250571 4.0835476 2.623274 -0.30871195 2.1023738 -0.072358534 -4.9267077 2.5112896 -1.7224377 -2.9873931 0.74423605 -3.9266543 1.2515708 -0.76593095 0.18316787 3.3976228 -2.073772 -2.6368585 -0.17363453 -0.8538458 1.897247 3.2035558 0.109992415 3.3839982 1.035645 1.5094777 0.12623313 0.60997045 -1.5732234 1.9230344 1.1354817 -3.3758147 -0.7739801 -0.53058016 3.6084468 -1.1743624 0.021131486 3.5620306 3.3236804 -0.4944873 1.0635115 2.2922134 -0.39234513 -0.08305237 -2.5611382 -2.2955902 -1.091259 -0.3171113 -0.65465856 -1.3909173 -0.5591168 1.0343899 -1.8621454 0.5981591 0.43477467 1.4520586 -0.9805001 1.839534 2.0915651 0.7248939 -1.2082584 -0.54158366 -1.5971873 -1.6569277 -3.2554936 2.7509973 4.2713094 3.7326667 1.0277154 -2.09058 0.5390884 0.20120114 0.0085645355 -0.9582932 -0.83696425 -0.5143462 3.507991 -1.3428862 -1.2381771 -2.3565836 0.14369535 1.2245111 0.91472715 1.0142894 1.6806053 -0.13079238 -3.806259 -0.017608568 -0.7720098 -3.3758857 -3.439588 -0.8070142 2.1543217 0.0821445 -1.0792563 -2.3096135 0.8068514 -0.33030218 -1.2100681 -1.0151141 -1.607333 -1.2738953 2.5915358 -1.7192831 2.08306 0.50461084 0.38569638 3.45027 1.0331078 -0.2586335 -2.2302742 -1.6041288 2.9730754 -2.4137433 2.9463162 2.2851527 -0.97726023 0.58992064 2.2506154 1.2700964 -4.5898747 0.24752429 3.556406 2.2786653 -0.9824801 -1.6246009 3.2191322 3.9305506 -1.5381325 -0.87546945 -2.0189939 1.1254187 5.0882525 -4.88872 -1.4117147 0.8859941 -3.0606942 1.2557362 3.1298318 -2.400117 -6.423433 1.2928836 -0.19412756 0.39022714 3.1116288 0.5453017 0.3348714 -3.6605556 -1.5215988 -0.61596125 -1.3301592 -0.9444896 2.9485717 -2.2074223 5.198655 2.464115 -2.2444885 -1.6758003 0.3248782 0.09779173 3.4016619 -0.36903423 0.9533533 -0.7992115 2.8336718 1.9380276 -1.7595755 0.7052117 3.504048 -1.0855827 -4.0156994 -0.6786813 1.4743831 -0.44757658 -3.580107 1.2077667 -0.6634807 1.0405184 3.0305886 -0.13130109 0.26724774 -0.37026492 -3.3014114 -1.0880162 1.3620573 -0.9187013 -0.5003708 -1.0545343 -0.77622575 -3.4857273 0.3541373 2.2110348 -1.4963104 0.12537527 1.1637802 -1.6633136 3.479848 2.3609836 -0.67161256 3.4610138 0.30190814 0.20608205 2.953711 -0.058321416 -1.8525912 1.2768338 1.1370988 -2.2748652 0.50907475 -2.321517 -4.4653063 0.048803005 -4.045866 -0.3591013 2.4657555 -0.038487777 0.38643798 -2.25726 2.0373743 5.552349 -0.07402128 -1.8392686 -1.1155729 0.3959766 -1.0107534 0.3805938 0.03488244 -0.89648634 0.07883425 -1.6348596 -1.9453334 0.84988713 -0.24532233 -2.5941782 1.8996003 0.4788482 -2.1411228 0.81547385 1.504007 2.9583945 1.1333408 -0.24839209 -2.0969923 -0.23063144 1.6245438 -2.4315546 0.9498923 -3.0399687 -0.34090963 -2.0469534 -2.8309662 1.3966203 -3.8422835 -0.15749127 0.5360423 0.30559877 0.16540846 1.7625288 1.5073774 -0.45293546 0.69570154 5.0627923 3.728622 -2.5840056 1.6248493 2.7145305 0.3807544 -0.3333016 -3.81868 -2.3975322 -1.1794761 2.5880296 2.1767943 -2.6884046 1.697492 -0.0967255 2.525872 0.31842503 1.7021009 -0.29127902 3.1046288 -1.5063992 0.04712354 -3.166951 1.5628637 -0.39624077 1.3265047 2.5761077	4-methylsalicylic acid is a monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position. It derives from a salicylic acid.
131953096	7.0192003 3.6034179 1.6893764 -5.7549815 -6.958403 -4.1583524 -6.1003447 -0.11359853 -4.3953867 8.292961 15.698972 -5.3382635 4.909977 4.310422 4.03193 -5.7692237 10.141781 -0.91119134 -9.152277 1.837625 0.022392198 -9.049816 -5.158378 -3.593339 -8.142439 1.1172609 5.3715954 15.187431 -2.4248207 -9.519345 -1.2160113 -0.33350313 -2.6560793 4.2067556 12.782745 2.779743 1.6906645 2.62631 1.4834036 1.8173635 0.111589715 1.2715018 6.7821565 -5.3217745 -0.6346182 3.6842005 -1.3433329 -2.6430635 -2.52388 -1.8334397 8.32243 -2.491681 1.1611618 3.6547806 0.0349118 5.500252 -3.2983994 4.664179 -0.4719002 -2.4121394 7.4713364 -2.4879565 -2.5639133 10.580475 -3.4685373 0.9506255 4.204714 3.0345504 4.814581 -6.929307 2.3500326 0.30808583 -10.293843 -2.151929 -0.9563876 -2.247798 -5.3202624 8.066369 4.308788 5.153955 -4.5737195 -1.4041156 -1.7290773 9.771514 1.8368857 -3.6928551 -5.124918 -5.3269796 7.82344 -2.0794258 2.4183638 -0.0012854338 1.3422474 3.1670604 -2.5180001 3.7894244 0.2345364 0.20291463 -5.2039146 -0.8332165 4.694224 -8.58745 -4.1635675 -1.2784395 0.27432817 5.6856313 -3.5336995 -6.4825263 0.69131243 5.176454 -3.599612 4.1014915 -6.460509 -6.3857503 4.4001613 -4.041808 -3.9491544 3.0017495 4.1915913 9.782342 4.8451967 -0.3447319 5.938761 -0.13429965 7.1287074 -12.010718 8.203638 4.167866 -1.6936942 6.286098 -0.44989735 -1.3750012 -9.924622 4.6768694 6.18444 0.5420452 0.6400508 -1.1953579 11.965814 7.6266775 -0.14689815 -0.23281425 1.0324872 5.1045737 2.9199815 -14.231937 -7.0548706 5.6356726 -1.3739951 -4.523399 -7.929335 -0.44059998 -6.2463183 3.6402872 6.5598764 -4.5416117 -2.1518884 5.501626 8.666388 -5.2034125 -6.1296477 5.4717436 0.14040905 -4.3431616 -1.2375734 1.4236242 5.506795 8.874353 -7.3340387 -1.6477468 0.1864452 10.433063 -1.9051017 3.8324335 -4.6484637 -1.056018 3.0602574 5.128084 -1.5805309 -0.9558222 -0.36285585 -0.24078456 -10.220588 -0.44949523 1.4458598 0.51565224 -10.229254 3.09874 -1.9877856 0.69213223 6.358902 6.278013 4.170087 -4.327386 6.3859363 3.2433422 11.519255 -4.012667 3.9976664 3.500377 2.870994 4.53544 0.90632343 6.174991 -0.8862825 -1.2313986 6.637743 -3.4334638 4.6489882 -0.33820292 -1.6654648 1.2864541 1.6168938 -6.111966 6.9360924 -2.9468575 1.1972312 -5.409006 1.6809541 4.3310056 4.4934363 3.2200565 -6.4161806 -0.3424335 -3.5811536 1.6029497 -0.6004729 1.9336042 1.2299279 6.223095 -0.61475146 3.4294934 0.82038414 -4.2467513 1.5060775 -1.908335 -1.6203382 -5.0231423 -6.2240767 -10.445271 -2.2985222 1.9825096 -4.08353 -1.2450254 -4.257337 1.5663229 -2.279277 4.423481 -5.903063 1.0432649 2.7441242 1.663998 -0.51891524 0.45930946 0.14660063 0.5856144 4.8759675 -0.39248297 0.21193328 -5.1451116 -3.0739882 -2.790502 -5.4494267 -0.5782564 -4.132084 1.9564615 5.025642 1.5364265 5.7493925 -3.267506 -1.2695522 -3.239812 1.3266649 8.038114 -0.77987874 2.2598662 -0.7452399 6.8097177 -1.42503 -2.5806036 -11.786238 6.1232 -3.2555475 1.0994316 -0.33748937 0.6491035 -5.2801347 1.3368379 6.144028 6.76078 7.369828 2.0314476 4.4308815 3.3967388 -3.7135384 -6.5217443 0.14804378 1.2227476 3.7753377 4.3827124	5,6-epoxyretinoate is a monocarboxylic acid anion that is the conjugate base of 5,6-epoxyretinoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a monocarboxylic acid anion and a retinoid anion. It is a conjugate base of a 5,6-epoxyretinoic acid.
5284429	1.6953162 2.037693 -2.1683645 1.3853258 -0.55893755 -1.9194398 0.36378825 0.0063726604 0.88934153 2.4090555 4.1490097 -3.7132878 -2.511087 1.6568615 0.23040825 -4.7823777 -1.6618624 -1.758098 -3.0900204 2.413313 -3.9882226 1.9431221 -1.4095876 1.0710458 -0.44781244 -0.5217977 -0.041235432 -0.78883994 -2.6435637 -0.30612862 -2.1632137 -1.6854441 -0.2394135 2.3192198 0.6698357 -0.13534862 -0.90630794 3.247031 -0.5879643 3.0982087 -1.554765 -2.3541574 -1.7694347 1.6743318 -0.24325822 1.4844064 4.700301 -5.3480797 -4.093506 -0.72168875 2.6530516 1.3939605 4.3730083 3.4508786 1.6321875 3.6062553 -1.6227174 1.0318048 -3.6279166 -1.4792098 5.2733936 -1.036693 -0.60440814 -0.67637986 -2.2211359 0.91104627 1.789881 4.8530836 -1.2635626 0.5872241 1.5426363 -3.3731067 -2.3300412 -1.7793837 0.3436446 -3.2152824 -0.5401465 0.5999435 6.266861 3.887226 0.92254496 -3.5749733 -4.7840867 1.8525918 -1.6709161 -3.375558 -0.38071057 4.4406962 2.7044244 2.7776287 -0.66901404 -1.2720665 -4.5477767 0.54903036 -3.7639208 2.948148 6.1347175 -1.6004062 0.07267131 1.86491 0.96959007 -1.2128608 -4.9502425 1.6660203 -0.62495625 -1.7345709 0.10622981 1.0016717 2.2227092 -1.8065345 -5.684656 2.445909 4.686695 -0.61776984 3.8420985 1.6538439 -0.41464794 -3.2811327 -2.0154824 2.1577902 4.4797645 -1.9161954 -4.5422263 -2.317911 -0.6232368 0.63671947 2.7209694 -0.9131379 -0.06354067 1.6864887 0.2973863 0.13353264 0.36401767 -0.009788275 0.48429847 -1.0556163 6.998198 -1.2391874 0.84775716 -0.011226714 -2.4291856 -0.40902832 -0.20228104 -1.023568 3.7488403 2.1921105 -1.8346195 3.107909 1.5384712 -0.43714124 2.5413227 -2.9827447 -0.7519413 -2.326082 -0.5808384 1.8346624 3.2911673 -0.55632997 -1.5915477 3.5218065 0.6348542 -0.054619253 -4.1639752 2.8910232 2.1892316 -3.8920624 2.9420466 0.15660316 -2.8724828 -0.6552295 2.2559223 -0.1988612 2.6896842 0.31434608 0.35310787 0.69765896 3.6608868 4.443917 1.7402129 -1.5638955 -0.23335283 3.7189255 -0.6806268 -2.872663 -0.29231066 0.92967355 -1.2765197 2.2972932 5.516569 0.22344613 3.019563 4.5210147 1.2066545 3.365384 -3.7917354 -0.61456305 4.4465857 0.014182262 -0.09220222 0.7254262 -2.1662846 -5.4886804 3.8915586 5.375011 1.0425234 1.2933741 1.222317 2.0750985 3.1999793 6.224567 -3.5307755 1.9661283 -0.85370636 0.90310574 1.6140852 -0.9316287 -0.5401064 -0.048458964 -1.2304697 -0.30091456 -1.571331 -5.907922 -0.7958822 3.2435122 -0.8085153 -5.721999 0.9959955 -1.203465 3.3511279 -0.5006587 3.3132272 5.269885 0.9695872 4.7054906 1.210503 1.2238824 1.0415443 0.6892346 -0.32390648 0.13860312 2.8321161 -4.1503716 -4.07248 1.5470473 -0.5114816 -1.0245591 3.8681746 0.32381633 -2.9772906 -2.0720315 0.24817681 2.1871161 2.3195355 3.8028636 -1.9691591 0.6696334 0.19107658 -3.3806822 3.457866 0.8703555 2.4854388 -0.29463673 3.2424755 1.3078398 0.66633785 -2.3595324 -0.15435803 1.1495081 1.7836844 2.8802767 3.0865982 0.67125314 2.8660524 4.660954 6.068521 -2.20677 4.094316 -0.6998243 -0.3441223 -0.8472202 -2.1008132 -4.5190005 -5.733783 3.0840614 6.8925157 -6.558751 1.3621929 -0.6845035 0.6228628 0.6083309 6.638406 -5.594458 6.0626864 -3.3870294 -0.79898435 -4.9416313 -3.8439443 2.2174556 6.5440364 -1.2892557	Nickel sulfate hexahydrate is a hydrate that is the hexahydrate of nickel sulfate. It has a role as a sensitiser. It contains a nickel sulfate.
54675772	-1.8506091 2.619639 -1.761924 -0.97005004 -1.9417638 -4.2846737 -0.7458752 3.7906191 1.0683432 0.82089525 2.1078327 -4.2472825 1.7835197 6.554238 1.985234 -1.0436842 3.8621929 1.4468718 -7.617629 2.7218542 -2.9712186 -4.602763 -0.7432373 -5.496405 -0.95795625 -0.3650873 1.1915722 5.3603535 -2.5937934 -2.5279956 -1.4880084 -1.579183 2.8003688 4.6588 3.5589318 5.498295 0.67529076 2.6681461 -0.26378134 1.091995 0.1630197 -0.929807 -0.1797884 -3.9773765 -1.934707 1.6686977 3.3138604 -0.40410042 -0.10033956 2.7597497 3.7953691 -0.37606186 1.8843993 3.4816644 0.19056512 -0.8853889 -2.8635259 -2.904955 -1.5618747 -0.47996753 -1.6414251 -1.1766639 -0.07172735 3.1344647 -2.1832335 1.3478025 0.70888996 3.437529 1.1232337 -0.0646559 3.4528937 0.700351 -2.6762936 -0.9613092 -2.0208306 -2.2696712 -3.6768336 4.3080454 4.6363707 4.8092422 -1.2908123 -4.3441334 1.4233292 1.6980634 -0.1659061 -1.0075009 -0.53657746 1.076157 3.1909988 -2.4504437 -1.2944791 0.6472155 1.8400828 0.977616 -0.6334495 0.8429319 0.826287 -1.2779928 -2.2762175 -0.23286124 0.5599081 -2.4625902 -5.491062 -1.9197586 1.4476502 -0.15408413 0.36964417 -1.0052985 0.52871704 0.2878883 -2.2369025 -1.7437847 -3.7578602 -1.6813142 2.337203 -2.2415676 1.7882603 0.44042063 1.8298134 5.943651 3.4617443 0.49732745 -3.9482684 -3.0483282 3.5164137 -4.5066304 5.408834 2.581908 -1.6946476 2.3312936 4.045126 0.37201512 -6.2542195 1.057817 7.4110336 1.5089219 0.9746209 -0.48194206 7.1066117 6.0932617 -1.8856668 -1.9562345 -0.84097743 3.7988255 5.3523173 -4.45493 -1.7579359 2.763894 -4.4963193 0.45994076 2.9338186 -0.5901567 -10.006504 -0.12020613 -0.7730795 0.2232917 5.9141707 0.97866964 2.410783 -4.2011633 -4.043857 2.4065309 -2.3683486 -2.683502 3.9419374 -4.0013313 5.3314543 3.608591 -2.650199 -0.88284147 0.0105789825 1.3551487 3.282254 -1.4236068 0.35158747 -0.791494 4.864112 1.974117 -1.4215403 0.7989597 2.8399389 -2.3826916 -4.346351 -0.7450263 3.5041854 -2.42467 -3.1605785 1.670443 1.1405616 -0.105864115 4.8057737 3.442172 1.0299051 -0.6900625 -3.426337 1.2968692 2.6525795 -0.9625739 -0.5346594 -1.2235248 -2.1070817 -3.6865363 2.2726583 2.7522933 -1.1504557 1.1117581 1.7686292 -1.3597564 3.7017694 1.746024 -0.060977012 4.208581 1.8540407 -0.88287824 4.056231 -1.8932474 -0.62242305 0.4687055 1.4331317 -1.9730644 -0.96850675 -1.3590708 -4.849429 1.3649815 -5.762516 -0.875367 1.1541445 -1.6212113 -0.43538958 -3.1986158 0.64347976 3.367875 -0.40222475 -1.5279435 -1.0842918 -0.4662336 1.4888146 -1.0085299 0.31510487 -1.0297891 0.5504735 -3.4058278 -2.765597 -0.6307868 0.66703415 -1.6228583 2.0812166 0.97905636 -1.2191715 2.0789251 4.3804946 1.9164225 0.7260517 2.2408125 -1.7057184 -1.0756577 3.5890388 -5.0792837 0.67010295 -2.2272165 0.2635028 -4.3819923 -3.8131688 1.1806005 -4.3477497 1.3727381 2.2129428 -0.09831123 2.1091783 0.6866806 0.74997455 0.029811978 0.8527021 4.9464693 3.0871038 0.5118192 1.4065604 1.5663185 0.73688596 -1.9817606 -5.322575 -1.6847277 -2.563164 1.3174853 4.016463 -2.4556057 0.9333171 -0.51352113 4.432813 1.0835652 1.3341049 -0.8294326 4.2439795 -1.5970145 -0.035751894 -1.7010508 1.1118922 -1.4999379 2.4131246 2.1630785	5-(2'-formylethyl)-4,6-dihydroxypicolinic acid is a pyridinemonocarboxylic acid that is 1,6-dihydropyridine-2-carboxylic acid substituted by a hydroxy group at position 4, a 2'-formylethyl group at position 5 and an oxo group at position 6 respectively. It is a pyridinemonocarboxylic acid, a dioxo monocarboxylic acid, a hydroxy monocarboxylic acid and an aldehyde. It derives from a picolinic acid. It is a conjugate acid of a 5-(2'-formylethyl)-4,6-dihydroxypicolinate.
7485	-0.21801588 4.2830563 0.10470925 -1.7228508 1.0464967 -5.3353333 -4.3625116 1.4736006 -1.6393595 1.6269786 5.6705465 -4.1545653 0.9645667 3.896248 1.8213936 -0.73250335 -1.0806671 0.27467108 -4.4824524 3.22637 -3.188463 -2.2640612 0.23719327 -3.7365015 -1.8142885 -1.0224168 -1.1376376 3.6063979 -1.5858653 -1.8877683 -0.85448706 -1.1647884 1.6796626 1.24297 -0.1818743 3.110909 0.12871486 2.353461 0.46008548 0.74123424 -1.440333 0.7401445 0.21991792 -1.3237482 0.21557274 -1.4857519 4.5600533 -2.8023248 -1.4704387 0.37587333 4.860704 -0.97110647 1.8298028 2.1526651 -0.15594725 -1.0004807 -0.4676785 -2.3723724 -4.0142937 0.3040288 -0.14718553 0.23597082 -1.1598206 0.11743322 0.69652736 1.0241214 1.2601807 0.5405029 -0.02953145 1.267888 0.34914932 -0.9109939 0.8092294 2.1426551 -1.3818295 -2.4731314 -2.545578 3.3306642 4.655307 1.5542265 0.22883101 -4.2100234 -0.92362005 -0.8442219 0.67223316 -2.4698088 -0.8894689 -0.66508865 3.7541175 0.551334 -0.8225705 -2.437417 0.42593384 1.1077864 0.38902903 0.9618602 2.065565 -1.6944796 -2.2214952 -0.082646266 -1.7342179 -0.699479 -2.2758975 -1.6250025 -0.28889322 0.87122107 0.2873072 -4.9221554 2.4318898 1.0774916 -3.8416998 -2.3739884 -2.1976774 -0.49044645 2.2931075 -1.393734 -0.59123534 -0.08550423 0.34500757 1.8521113 1.968419 -0.4654954 -2.8389156 -3.2844288 4.6864505 -3.0096655 2.9076383 3.1787977 -0.97100115 0.48975566 0.25120592 -1.6993512 -3.4802516 1.4423015 1.0375471 2.5594823 0.044307098 -3.8806653 1.7820477 1.5403754 0.8565881 -0.0967934 -0.92851615 1.9972491 6.1927176 -2.7017474 0.041688632 3.2852378 -1.6205032 0.94548005 4.168313 -2.4623337 -4.5923586 -0.57776827 0.283813 1.207447 2.1328712 0.055946544 0.4620757 -1.9331775 -2.2908359 0.019065527 -2.6029313 -0.24569252 3.260333 -1.9038237 5.255473 3.6126022 -3.8638446 -3.1513987 2.3351743 0.78207386 2.9914417 -2.3728843 3.4385111 -1.9069238 5.0110073 1.2560633 -3.299963 0.775467 2.8736997 0.29309586 -3.725693 -1.6453686 1.0179 0.5998453 -4.3749514 1.6581863 -0.54152226 -0.2848492 3.0692406 0.1448349 -0.30748862 -1.9758127 -5.027804 -0.8861461 1.9613667 -1.0370286 -0.75347215 -0.35441914 -1.5663873 -4.477987 2.0040467 1.9992235 1.1352874 0.031181894 0.23036173 -0.6504594 3.2296097 3.1120737 -2.2992196 3.214217 -0.09023805 1.675614 1.8263865 -0.46809766 -1.0009555 1.1856093 -0.33991456 -1.6082985 1.9823737 -3.991506 -3.5079093 -1.8834772 -2.3070645 -0.5193043 6.6488056 -2.642123 0.9723075 -2.9663603 0.69632065 5.7365794 1.0571272 -0.90155977 -0.18632457 0.44289252 -3.1456668 1.0383067 1.0896237 0.060789954 1.1798077 -2.645009 -1.5885315 0.20162813 0.2612816 -1.3226732 3.4696116 0.0052556843 -2.842098 2.1786473 -1.0176265 3.949429 4.366286 -1.9790891 -3.7753189 -1.5430629 1.8436128 -3.3310635 0.37740767 -4.0642443 0.05374433 -1.9015269 -1.4259118 2.1335208 -2.843796 -1.2686125 -1.6008601 1.6747417 0.962831 2.6756573 1.5746802 -0.37151214 2.5522134 4.4684052 6.5515823 -2.5012336 4.0659747 1.8821524 2.1968389 -0.14352715 -4.9821444 -4.044317 -3.9248338 3.269457 2.7491822 -1.534069 2.5431764 -0.8622757 1.7809049 -0.3350914 3.0847914 2.1516104 3.579287 -2.5536351 3.4603736 -0.68382436 -0.32757 -0.45640707 1.4183016 2.814457	4-nitroanisole is a member of the class of 4-nitroanisoles that is anisole in which one the hydrogen meta to the methoxy group is replaced by a nitro group.
135563710	-0.99605 3.151804 -1.7378985 -2.2203639 -1.7385621 -6.596369 -3.6025307 1.4674596 0.79496914 1.1715914 7.1264153 -6.8294964 -0.14566046 9.722415 5.0672708 -1.0773582 6.9246073 0.41118705 -10.684126 2.858183 -1.8950757 -8.142667 -0.42858946 -2.7726238 0.794093 -0.20915085 -0.6540263 7.114656 -2.003921 -2.7431467 -1.0652865 -1.9256123 3.7151635 4.0455194 1.2975447 3.3373182 -0.78757274 3.0858066 -0.10805729 -2.1459193 -1.6522784 0.8618409 0.88461876 -7.4989862 2.5887084 -0.53257155 5.8028975 -3.1072576 1.314073 4.259948 4.5776343 -1.6743029 2.6447148 4.2163963 -1.7300324 4.833 -6.8424473 -2.3438559 -2.3434834 -1.2422101 -0.4441678 -1.6831453 -3.5789788 2.0776021 -1.6089473 -2.1205668 3.1542847 4.858523 -2.8288577 3.1170363 2.3304577 -1.2134262 -1.3377147 -0.4174134 -0.8025022 -4.0558996 -4.182278 9.223409 7.842227 6.9295754 1.165727 -4.1665916 -1.1509832 1.5851043 1.0000125 -2.2549732 -0.6235666 -3.1206667 8.247177 -3.7405167 -0.052609593 -3.696207 -2.5063238 -1.1320819 -0.14397472 3.3914108 1.6479999 1.8199754 -5.3613553 0.8405889 0.84196234 -9.01958 -7.6280365 -1.4047801 5.3494596 1.1617229 -0.62691677 -4.0113544 1.4095042 -0.39761066 -4.432379 -0.2697384 -0.2819526 -1.011797 8.165271 -3.3199253 0.16539668 -3.956187 3.2938485 7.464469 3.8763914 0.27483684 -5.027638 -1.6133349 7.4909644 -6.5547533 4.4535346 4.5334654 -3.1448605 2.773583 1.1574072 0.5224689 -7.8130703 -1.2901344 11.037854 6.8696175 -0.09061065 -2.5325842 4.727976 8.571723 -3.1208844 -2.0914161 -3.1988783 4.1849794 6.2363234 -5.729562 -3.929761 0.15940669 -4.675357 -0.9255849 5.351418 -1.9271606 -13.350152 1.9294808 -2.4939225 2.0153055 5.457904 0.48826256 -1.8216121 -6.4081855 -1.6814104 1.3628881 -1.030929 -3.3839498 5.3390336 -2.723081 9.206323 3.2073965 -3.4272473 -5.644305 -1.6400505 3.3373153 5.0750504 -3.6309273 -0.020681232 -1.4145982 2.7158012 1.4178593 -1.6641927 4.363863 1.568259 -1.8578387 -9.7733135 -3.2466493 2.2706077 -2.3738258 -6.9391465 4.4738426 -0.0007099956 1.779871 4.293552 0.49924254 0.74168897 0.2841653 -4.851667 -1.0297918 5.897779 -3.0984786 -1.8774755 -1.1619141 2.1192093 -6.182115 1.9071935 3.6311803 -0.45738918 0.43067956 0.6039449 -2.2976851 4.4873457 2.06957 -0.92050815 5.4382668 -0.842975 -3.2940862 4.7977867 -0.7796885 -0.038535103 2.9537487 -1.2826397 -0.32171956 2.1632047 -6.9739137 -3.5376372 -1.8838941 -3.788964 -3.071948 5.3811655 -3.259205 1.9077287 -4.1879964 3.7233784 6.5161853 3.5745041 -1.6991663 -2.8056662 -0.57443357 -2.200076 0.17616874 0.39175597 -5.0887527 0.5668562 -5.0615478 -6.4783835 0.88752645 0.92929626 -2.9565287 2.0480118 1.5778515 -1.942319 -0.89648974 2.7256422 4.7003565 1.6244142 1.5793514 -3.530615 -0.44584167 3.2911997 -3.8622377 2.3133686 -5.1670475 -0.69459456 -5.824544 -4.669329 4.1815624 -6.6801023 -0.011432096 0.62238693 0.20726575 1.2010136 2.108211 4.4865217 -2.900487 -0.1135049 11.850798 7.324843 -0.849841 4.0809674 5.5661545 0.55141115 -2.5624352 -10.111334 -6.1127257 -4.7117767 5.4538803 5.0959797 -5.757149 0.055058755 0.5349939 8.222622 2.6921232 1.4783785 0.38293463 7.781853 -0.67627394 0.93371093 -5.433375 3.37974 -2.4337945 3.4510617 4.6710196	3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one(1-) is an organic anion that is the conjugate base of 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one, arising from the deprotonation of the hydroxy group at position 6; major species at pH 7.3. It is an organic anion and a naphtho-gamma-pyrone. It is a conjugate base of a 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one.
91849039	-5.0131307 11.038701 6.0503044 -4.3141794 -2.311901 -23.551975 -0.51701796 0.29045832 9.207138 4.1853023 3.0286698 -8.931403 -10.643622 7.012696 3.5691376 -1.8847682 3.7226183 -9.565635 -28.397343 13.122548 -9.624947 -16.995955 -11.301804 -7.957642 -9.249686 3.6241646 4.031003 7.725477 0.71525156 -9.7884655 4.156695 -5.706789 0.49191305 10.432684 18.925945 3.4304683 -6.7383995 12.6351185 -0.10909496 1.5216014 -11.4810505 1.9920554 -3.3894854 -0.8325505 -5.1597514 0.37054074 -1.0353186 10.015772 -2.144187 24.02543 10.003483 -1.6487328 10.721936 2.3526566 15.56367 -0.34948522 -0.20859468 11.613863 -4.6562448 -4.742398 3.1163304 -10.83983 5.8379855 8.691544 -7.1128078 0.32423234 7.608445 3.3958867 -2.2895195 -6.198333 1.0190109 8.207139 -11.203555 3.9881952 -3.3638432 -5.529637 -17.260485 11.97425 -0.50856996 4.1812644 -11.910912 -8.346722 -4.715749 4.5478096 7.590099 -5.703466 11.174161 5.6461754 13.657077 -2.6005971 -1.6119863 -3.5090492 -0.7520572 4.3184376 0.29815936 -0.42038476 6.7095475 4.923794 -2.2524016 -2.421849 11.920128 -0.041819237 -14.817611 -4.350728 7.5537763 0.52783835 -4.654617 6.4484563 1.4142004 4.71357 -8.240765 1.670818 0.42311728 -3.0443027 15.623939 -10.402001 -7.0273905 7.4433594 10.617953 10.102215 10.018586 5.956915 -14.93384 -2.590096 6.5962386 -18.889288 18.024096 13.090183 -13.523049 8.1183195 2.3319447 6.861868 -14.149431 17.143309 23.276503 2.1560428 2.507592 -3.3868992 22.284698 11.76258 -10.661217 -0.87229085 4.1524425 7.2492933 25.802158 -12.90283 -7.1871696 17.769423 -13.12777 2.7693627 8.646264 4.0589857 -14.869202 6.030822 1.7348037 6.128428 19.225971 12.557017 22.829279 -5.704432 -19.59852 0.25246036 -9.172892 -3.9044323 6.7623115 -1.7127976 30.557648 6.3054547 -9.961957 4.080441 7.078576 14.280488 9.122464 -4.1912923 -5.7127724 1.0183816 18.908602 17.502245 -6.121677 -7.8020616 -11.157327 0.42814893 -12.605796 3.4224887 3.3105764 -3.0219455 3.8583407 -6.8332157 6.5807185 1.885266 8.753974 8.090508 2.2285736 4.3105597 1.8704793 8.136409 3.6281888 2.9425433 2.1883476 1.063097 1.0536848 0.7878865 7.6162095 13.613829 7.9985065 -1.8554947 -3.6992908 0.35033035 0.7320526 7.2386975 5.5380826 -3.7747185 -7.3395987 -2.4727433 -6.2929945 10.097704 -4.5586967 1.2233313 8.484755 -7.3077893 -2.8954785 0.2815581 -0.33010328 11.723319 -7.8852706 -8.5104 -10.752067 5.8069463 0.56945777 8.413239 0.92043257 3.3210387 0.49924582 1.8070037 0.6495557 -2.3031766 10.962031 0.53266746 -16.842236 -7.0744762 -2.81046 -2.0673919 0.928803 -4.9614525 13.278623 3.8147113 -1.94063 -7.551868 -4.1849837 0.5420182 6.549901 4.8538885 -4.866602 7.5950785 6.809979 4.4012365 1.7770089 -14.760443 -6.755371 5.7116656 -4.6618605 -8.029476 3.2797148 -1.5267597 2.7989345 -2.6327825 8.397308 5.1264653 12.649868 -5.634032 2.416325 -0.10168166 -2.9153368 -0.008996218 19.208721 18.509804 -2.7435875 -9.340581 7.350537 6.3628755 -0.78020626 -0.9930975 2.8873608 1.5020548 15.050381 -8.494569 -7.1554117 -1.9145391 14.947188 4.7003846 7.423382 -6.7181096 20.885317 -7.6975346 3.1260846 -19.174425 -5.460069 -3.0278294 10.134112 5.656436	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glc-OH is a glycosyl alditol consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucitol joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a lactitol, a N-acetyl-beta-D-glucosamine and a beta-D-GlcpNAc-(1->3)-beta-D-Galp.
20689	0.96304464 0.19396102 0.945906 -1.0962673 3.9278271 -2.1015248 -0.5625993 0.24625123 -3.881003 2.808932 3.6326363 -3.7677436 1.604462 3.3749743 0.6522408 -2.9098206 -1.4740837 -0.6554425 -6.3481827 1.2019391 -1.4186596 -4.8811603 -1.4443383 -3.5582066 -1.7688496 4.4237933 0.33333167 5.8101363 -1.806679 -5.036951 -1.6471562 -3.7459993 -0.78578603 3.0602798 2.3994699 3.4056084 -1.9503444 7.1374393 0.87459207 4.1398745 -1.2262731 -2.4091365 -0.111114256 0.35060006 -5.793231 0.868036 2.493812 -1.2437106 0.677199 0.8491046 3.0870736 -0.87854683 3.9938788 0.61848116 3.5372343 -2.4627573 1.7108837 -0.13150124 -0.29722703 -2.627133 0.3460804 -5.079476 2.222428 4.9928594 -0.39903593 1.4165854 0.026895434 -0.36995083 0.087399915 -2.018489 -0.1250127 1.142134 -2.4414704 1.1279651 1.1627967 0.891982 -3.4623334 0.8702244 0.2274426 2.0399249 -1.4033715 0.20970106 -0.44737053 3.6314511 0.9977178 -1.2915477 0.65663624 0.15095824 3.4941196 -0.10238147 -2.1666503 2.300631 2.9164886 0.37818795 -1.2883949 1.2166395 1.8461379 0.9722157 1.4901581 2.075515 0.30879334 1.3572267 0.86527264 0.37329084 -5.245228 1.295456 -0.16373275 -2.1518538 2.4514883 5.008666 -3.5642946 -0.6228463 -6.0955443 -1.0169017 1.0914246 3.5119052 0.7051886 2.5858035 1.2147064 3.148902 3.5951195 -0.069795795 -0.8747178 0.41360977 0.6756215 -8.781903 5.8487906 4.985975 -0.3065478 3.7919872 4.1869802 -2.9574668 -2.6224468 2.1506927 1.2318999 2.1136568 0.6922275 0.68206877 6.072679 2.1587908 -1.8877261 2.1242874 0.6368412 2.4713268 5.9309344 -4.6149306 -0.63816637 3.5644565 -3.0120554 0.844203 1.1405237 -0.5550771 -6.190802 1.4398481 -2.6557035 1.2120177 -0.6981368 3.375052 6.565537 -2.1506517 -4.01451 4.252374 -1.6378143 -4.3361654 3.7427173 -0.74525553 0.36268434 5.7768545 -1.6424338 2.8969383 3.0047297 6.2437186 0.74129045 3.250337 0.82064867 0.44347602 8.550682 2.121747 -4.6206822 -4.6131363 2.418738 0.54108506 -2.9745362 -3.9027364 3.7774644 1.6549621 -6.1074214 1.1372881 -0.3325916 2.723003 4.7438726 5.537963 -0.22472206 -2.0893703 -0.37709484 -0.18255684 -0.37007022 3.6163354 2.277456 0.55017585 -2.0681129 -2.4799109 0.01281105 -0.11214257 0.9445531 0.26413223 0.8693473 -1.0183012 2.262194 0.22507364 -2.1750376 0.37670255 1.2625923 -2.6742682 0.6803719 1.6237354 -2.3436646 0.5600409 3.1807048 -1.0415612 -0.5452991 4.122481 -2.3650527 0.60390425 -5.66307 -0.4790936 -2.3241048 0.24842256 0.16948351 1.2034006 3.9544716 1.9793231 -1.7603564 -3.621929 2.4068809 0.95559055 3.966429 -0.6797335 -2.4191802 -0.4020295 -0.32216212 1.7782122 1.508379 -0.7295234 0.7043668 -0.96744436 0.97279567 -0.25194833 -1.8830277 0.39224246 1.621287 3.3419933 0.054901063 0.20600419 0.42854 -0.50188726 3.5029194 -0.6501088 -2.2712228 -3.7778745 3.0813208 -3.0578046 -3.096352 -3.750433 3.9667842 2.0779479 3.0567195 -3.0487244 3.9386785 -0.58526564 -2.3841357 -1.2215693 4.2444015 4.6857057 1.6615286 1.4262638 -0.91112363 -0.3001943 0.82150614 -4.0352817 -1.6907135 -0.03715772 -0.6745373 1.4243901 2.2764416 2.3957264 2.550356 -0.3519053 1.536468 0.7361833 5.071135 3.176522 2.669809 -1.864466 2.705779 -5.387363 -0.43676877 3.3446035 2.038865 2.0756595	Butyrylthiocholine is a quaternary ammonium ion obtained by the formal condensation of the carboxy group of butyric acid with the thiol group of thiocholine. It is used as a reagent for determination of butyrylcholinesterase activity.
10027372	1.3784875 8.5782 1.5209075 -7.033038 1.8900933 -7.8560557 -8.37498 4.1731186 -11.3074255 7.82887 13.4751425 -8.626132 7.4562755 4.513095 5.148491 -4.502356 6.8164444 7.917447 -15.580674 4.6451287 -3.976204 -4.7163696 1.0643177 -14.548629 -3.6900225 6.2680173 2.925611 14.518296 -7.918064 -7.651855 -1.9349111 -6.8685436 -1.2918189 5.8052573 11.988187 9.59077 0.5178602 12.727146 -1.4747007 7.0992713 1.182227 -10.162465 -1.0263916 -4.132209 -9.209805 1.6807898 3.7119563 1.1719564 -2.764936 7.3305407 10.250606 6.631732 9.536802 7.60754 1.4010594 -7.785012 -2.9887683 -2.4994926 -0.962306 -5.158266 -2.4699285 -8.72734 -0.34321332 11.777286 3.2384202 1.5414555 -0.14109667 -0.6508184 3.8459837 -7.6618757 3.9868586 -0.5608536 -4.868769 2.3204782 -2.276656 2.1249413 -5.4663024 10.588061 7.896938 6.9832077 -3.2199414 -0.7379511 2.3355067 11.022032 1.084285 -0.37313238 0.40424016 -1.3384348 14.049538 -9.611295 1.6720477 3.0496378 7.471293 -1.6427616 -1.053943 -1.1096839 -0.6314316 0.94774115 -2.3427765 4.5847654 2.4733102 0.6691787 -9.099527 -2.488162 -4.2879257 5.7508745 1.6046343 -2.8254642 5.183127 9.00666 -6.248989 -1.4905384 -13.333537 -4.667909 3.3973327 -1.5453012 -3.3673587 7.157481 6.6266837 14.357454 15.594414 -0.08721074 -0.80817455 0.19650014 13.406964 -22.041069 10.735778 15.707512 -3.4447763 13.656615 15.042001 -8.564569 -8.51061 3.5110986 12.985173 -2.5541613 1.6061964 -3.6928296 14.168812 9.2065525 -5.7659974 -0.065727815 3.1884434 7.90609 13.914622 -19.064169 -4.1899037 9.975116 -13.360864 1.624716 4.1430674 -2.8316488 -16.40863 3.4409437 -4.957981 1.6421247 4.603048 8.353019 15.247888 -8.66935 -11.764822 6.0215135 -3.2749152 -9.038447 13.849236 -2.1541462 5.597701 12.10074 -5.217257 3.8487341 -1.5664058 7.1710668 2.367695 2.1749704 1.7077298 0.034713164 13.042948 3.3108027 -10.961705 -7.2401466 6.997964 1.3475142 -6.567404 -0.6185011 11.942388 1.7185115 -7.1614203 0.46504653 3.1338968 7.7777405 7.2568173 10.960982 -0.56572545 -2.1059272 -1.8608395 5.3623667 7.982012 4.0968423 4.713199 0.53994966 -0.1482768 -5.6658983 5.097021 0.68474185 1.1771748 -5.4450636 1.1526508 -4.1773787 6.082886 0.33432984 -5.323695 7.519125 8.407268 -10.651298 7.4241323 -3.1266828 -2.4025645 -4.804402 4.7914987 -6.569172 -2.8504162 7.0596914 -9.55991 2.0886502 -20.99656 5.495964 -5.1538734 -3.251979 -3.4473376 2.4376502 4.4355764 4.945303 -1.0828874 -7.542532 1.033215 0.7311293 10.274494 -1.9194891 -5.2708488 -4.802132 0.0031604804 -4.123655 0.23070924 -2.8587368 0.82369107 2.788529 0.5876237 0.07494208 -5.364712 15.128579 10.85954 4.290761 0.023796916 1.8996758 -0.5445184 -6.06582 12.412446 -7.7658606 -7.6592584 -9.75472 4.5105963 -7.617746 -8.205736 -2.1415699 -1.2340362 1.5451525 6.787657 -2.930615 9.886799 -1.2826874 -4.2254267 -2.7464602 0.49797052 8.742872 3.9118202 9.302729 1.0484554 3.6241648 7.884905 -6.385355 -9.906235 1.1063008 -7.3287153 4.628487 10.646302 4.6266937 4.118707 -4.329592 10.680032 6.127154 7.4956145 2.7370296 8.545012 -1.453475 5.5664277 -3.2572618 5.173361 0.84727144 2.6412845 3.998642	N-arachidonoylserotonin is an N-acylserotonin obtained by formal condensation of the carboxy group of arachidonic acid with the primary amino group of serotonin. It has a role as a human metabolite, a signalling molecule, an antioxidant, an anti-inflammatory agent, an anticonvulsant, a capsaicin receptor antagonist and an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is a member of phenols and a N-acylserotonin. It derives from an arachidonic acid.
21630005	-3.7862897 5.1431804 -0.8188915 -2.427771 0.00019048527 -10.0762825 -8.25144 -0.88115543 -1.5533369 3.5161183 8.608841 -9.099376 -0.20838512 13.387523 7.071379 2.7352474 4.112022 -0.1233207 -14.643824 8.445707 -4.370991 -5.492082 -1.0094953 -7.6975102 -2.141034 0.7873716 -1.5641558 11.839536 -1.2022066 -1.9030385 4.546958 -3.498507 4.2717643 6.1004076 3.8707585 3.38617 -0.34297955 3.9662156 -2.4644666 -2.8873503 -4.9687867 3.7725732 0.7042326 -4.799921 1.8811743 -7.823738 8.258251 -3.894214 1.3144903 9.791875 7.3583975 -2.8825927 5.012156 1.7541765 0.7170201 1.288099 -5.0599785 -0.62176865 -4.13596 -2.2057962 -3.9107208 -4.5728335 -2.7266047 6.3903947 0.79617536 -5.0879483 2.4915056 0.7117896 0.14332372 1.1165606 0.87586737 2.7496274 -0.59694946 2.5875633 -1.2148788 -3.6123586 -9.490617 12.447176 7.3723674 6.5036354 -0.4688351 -5.210104 0.22795433 -0.87481076 1.2677615 -4.067618 0.71092415 -4.032603 13.756194 -3.8251956 -2.0539658 -7.0188913 0.7942591 0.13520095 1.0444164 3.2146997 1.5517478 0.84433997 -4.3601108 -1.7698398 2.5383697 -7.673631 -9.346547 -4.175074 7.5395217 3.4304311 -1.974847 -5.824093 2.8669424 1.7460971 -4.812013 -3.4278824 -3.5791564 -1.6770166 12.05631 -5.779278 0.583332 0.8137131 3.261842 4.603978 5.007414 1.9380562 -6.995446 -1.190162 9.502196 -11.944082 7.6009 8.220584 -6.824464 2.8906186 2.079122 2.102162 -10.564673 1.99231 11.12995 5.700533 -0.25874686 -2.7541368 6.1283083 7.1543593 -4.9138207 -0.83768654 -0.87680686 4.2455306 11.996918 -9.432364 -1.9856097 3.5102658 -8.353824 3.5423 8.008984 -2.6416686 -14.570255 3.639882 -1.8267547 5.1058006 9.264861 2.3447816 3.6944156 -8.631056 -7.3363466 -0.94011617 -2.596136 -4.0198174 7.643348 -2.7848997 14.285308 6.4871492 -4.039776 -4.0079236 0.9187101 3.3383396 6.9776206 -2.9250734 1.72732 -2.3938453 5.875593 4.6028833 -6.2695155 1.086997 2.321076 -0.6796932 -10.0041 -3.3853056 5.1349688 -2.2706199 -3.1042855 -0.15019989 1.2819152 2.4931993 4.3525476 -1.0138662 1.4571476 0.050085574 -5.8434978 1.897748 4.5220556 -2.2177114 0.71050364 -0.35198918 3.6567035 -5.1744986 4.7568645 6.116297 3.7134628 -0.57301986 -2.3813534 -1.7431972 4.7209992 4.0570545 -0.5479959 2.9402745 -1.2490716 -3.0693288 1.8472903 3.1048477 -0.6695991 4.8622785 0.64919364 -5.3378243 5.1725655 -9.472017 -5.53672 0.81827134 -8.392457 -4.0841494 4.142827 -0.76263267 -1.0088371 -2.5250354 4.849457 9.375017 1.7388422 -1.5040971 -2.052542 0.17158604 -2.0103347 2.8209758 -3.4225657 -3.3895419 -0.26403463 -5.6030927 -3.2507954 -0.5264096 3.9504821 -0.7069205 1.1359285 -0.5395616 -3.3654723 1.4340441 1.7983923 7.3056006 3.3571239 2.3958125 -2.9448836 0.051119197 2.3882632 -9.120335 -1.6896969 -2.5938106 -3.3641586 -5.326048 -3.8858979 2.9472485 -6.6307116 -1.4889758 -1.3857334 0.7963176 2.0121334 4.7583795 2.3514698 -4.3883295 -1.30472 6.9637694 13.119322 -0.9290565 4.9228144 3.1969674 2.9550185 1.0334058 -9.911479 -7.165128 -6.802378 7.5981274 8.159032 -6.958145 1.5371908 -1.40537 8.7530985 0.68391716 0.7399171 0.020687182 11.632622 -4.5877514 2.9810567 -8.325375 0.26727784 -3.9112434 2.8756812 6.732336	Tanegool is a lignan that consists of tetrahydrofuran ring substituted by a 4-hydroxy-3-methoxyphenyl group at position 5, a hydroxyphenyl group at position 4 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 3. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a tetrol, an oxolane and a member of guaiacols.
3080702	2.2617295 16.593288 1.8669307 -0.1495299 5.29167 -23.159195 -2.6737971 9.33776 12.319566 7.616417 6.4898148 -12.338568 -7.0916276 13.8659 6.7264423 -3.2928138 5.0103207 -3.894037 -29.205042 12.929872 -11.265997 -12.951909 -18.43238 -4.85338 -13.577911 2.3053868 -2.6566508 9.001782 0.5455952 -9.267965 2.3784382 3.367348 4.849323 7.0919743 18.715881 0.19373773 0.53573364 11.880732 3.42849 -5.7064385 -11.814216 5.1071157 -4.67685 -3.1498692 -9.719859 0.23645788 3.874332 1.9164778 0.1496756 11.459218 11.843534 -4.00604 8.771331 6.3305025 14.502816 -3.115449 -3.30161 0.57876176 -8.48242 -7.644698 2.9543548 -7.8243656 5.443655 9.300845 -6.6030626 0.21216817 1.8298472 2.8271828 2.7366836 0.012387812 -0.13039541 3.774513 -13.222213 5.565301 0.5108367 0.4540023 -15.529408 12.742824 1.4118718 4.8673763 -3.9939334 -7.0751657 -0.80280006 4.6628437 -0.75214267 -0.05884222 13.400003 3.1059 9.454099 -8.771806 -3.7826457 -3.9783895 3.4818976 -1.550164 -4.29087 -2.7707696 11.37901 -1.1009808 2.4403224 -2.8718784 7.6993384 2.676773 -14.727552 -0.24547552 5.8934755 -0.7320961 5.317724 -0.42858696 4.802304 10.4151745 -9.562312 1.4914936 -0.9720415 -3.5282989 16.548126 -6.087885 -2.2417567 1.4498774 14.371055 8.610137 13.580606 0.27652925 -23.0139 -0.48100704 9.627448 -16.263504 22.53699 9.565714 -7.3051953 11.6895075 3.545026 4.445962 -14.065796 16.849094 26.49704 3.676543 9.562623 -3.100254 16.832125 15.484502 -0.83609223 -1.959196 4.2020354 8.535656 22.285439 -9.860408 -6.941223 21.03572 -17.96365 3.7083182 15.2200365 1.8333118 -19.430044 0.5940784 -4.0783243 7.3240795 19.260746 14.095094 18.26166 -7.538596 -10.960488 -0.23156115 -17.144228 -2.890299 4.9104643 -9.599111 31.25016 6.537826 -8.443074 -2.9668012 7.4027905 5.3536806 13.834964 -7.4820232 0.39238378 -1.5193112 12.311427 3.9160476 4.9782047 3.1708906 -6.784222 0.47240517 -4.90517 -4.9659452 10.652021 -2.7225997 2.6833627 -7.377515 0.4240381 -6.039272 12.757124 4.2082353 2.2193549 0.48723155 -2.9682834 7.074995 -0.6832428 -5.0372963 -3.5280752 -1.2832706 -1.3445957 -6.003132 10.150619 12.850196 6.853885 3.5603566 -0.42631015 -4.6635594 6.4483647 11.71787 3.982911 2.265595 -4.5388737 4.707053 -2.8787313 10.869181 1.1406853 7.536424 6.8150496 -5.2668667 -4.564882 -14.621826 -3.438308 6.715864 -6.5336976 -12.124891 -6.699734 -2.501939 5.077037 -3.3619366 -0.85126644 7.5789504 0.47565046 1.7244606 -3.8597338 1.1067889 13.141022 -2.327922 -6.883425 -6.0347033 -0.40527278 -5.43455 -4.202868 -1.3157536 10.069702 -0.006397262 -0.23416841 -8.347345 -0.2795948 -4.6730323 5.796393 5.515708 1.0894961 1.9103727 2.942556 11.034563 -2.6105015 -19.526463 -6.878914 -0.186774 -7.772977 -4.988449 0.83111477 2.672154 2.784489 -5.301536 5.538669 2.5118253 2.607975 -1.1270249 1.569654 5.8418627 6.7129936 -5.6466575 19.26328 9.234749 1.3459394 -11.46807 1.7815754 4.920193 5.667182 -8.195835 -2.73002 -0.082984805 6.4424577 -13.663536 -1.5510921 -7.6195765 7.1259947 -3.9820323 5.08066 -5.738027 12.707464 -4.675417 3.2622566 -10.413407 -5.162794 1.9193789 4.1411777 5.1615424	2'-(5-phosphoribosyl)-5'-AMP is an AMP-sugar in which the 2'-hydroxy group of AMP carries a 5-phospho-beta-D-ribosyl substituent. Monomer unit of poly(ADP-Rib) [poly(adenosine diphosphate ribose)].
122164875	3.7827663 9.270219 1.4076469 -7.750269 -2.8885295 -8.3006525 -5.298233 4.8401937 -7.2868977 6.2067122 8.398936 -8.198809 2.1336527 1.9791064 0.7357247 -4.7869945 2.2917325 3.6927266 -13.011592 3.9411705 -6.0641174 -6.3604136 -2.8231406 -11.33604 -6.440047 6.664722 5.667278 11.69714 -5.830024 -7.233902 -1.1473274 -5.471511 -3.367756 6.7926817 12.16005 8.026097 -0.9084073 8.244535 -2.9235628 6.267818 -0.2880725 -7.0194683 -0.93772614 -0.5785671 -9.535099 3.6117046 -1.6738597 2.7801757 -3.2935734 4.8468323 7.5989485 4.9823136 6.193857 5.470794 3.5782447 -4.5690145 0.5681011 1.8568034 1.1926459 -5.0252895 0.6667704 -10.068586 1.6868058 10.17163 2.9417791 0.77109027 3.7356555 -1.8327547 3.6675177 -6.082252 5.276728 1.9056501 -6.442762 2.549556 -4.115935 2.7077 -4.577938 6.7675233 3.4967756 4.085014 -6.5693407 -1.364068 2.4906673 7.3567 2.2554862 -3.87554 0.73047453 2.1087027 10.924989 -4.447871 1.7449892 2.042619 5.664076 -2.011979 -0.8554487 2.305263 -1.5036927 0.11020335 -0.6768799 3.7715068 5.7421217 1.7999415 -7.168162 -5.340987 -4.7411456 4.2680817 -4.0433974 3.6399946 3.7152135 6.169281 -6.1052656 -0.85305655 -11.015602 -3.3609562 0.40271693 -0.7482764 -6.4904594 6.144533 6.1578684 9.951245 11.767247 1.8073125 -0.9957774 1.5745173 5.0153117 -14.121925 8.20793 13.365876 -6.2233443 6.2148886 10.760938 -4.6905417 -4.867847 1.7618423 7.99436 -6.6655593 0.94785136 0.111291215 14.37107 0.21894878 -3.944407 0.38046443 2.704494 7.883074 9.732706 -15.6784315 -2.724915 7.398851 -6.958036 -0.1465917 -0.6118984 -2.2723072 -11.318422 3.7304742 -0.28563988 0.41348717 3.047259 9.55979 12.726784 -1.5537769 -11.008658 6.496434 -0.25971347 -7.0201755 7.831635 -0.4350149 5.4875135 7.311362 -3.1985068 5.5541835 -0.9749856 10.145498 -0.7527682 0.759084 -2.9647617 1.379502 12.991273 5.9376025 -7.1017504 -10.167202 2.495224 1.0510594 -8.717738 0.91920245 6.388321 3.9716601 -4.400294 -0.6750779 5.5618467 8.352347 3.838391 13.083976 -0.80804795 -3.4777646 1.7380581 5.9962683 5.800609 3.892317 4.4368014 0.70574975 -0.8882214 2.14046 3.3116975 1.1953146 4.3028035 -5.633585 0.56490946 -3.704596 5.421671 -0.8604584 0.374372 1.9089329 4.4702883 -7.17211 2.2162871 -2.7695026 -2.5250895 -4.843785 7.2748823 -4.3494263 -2.1277742 6.924945 -3.2383196 4.9762807 -16.598564 1.9977039 -6.652675 2.1959004 -5.136394 7.3496256 2.685973 2.5755599 -1.3828225 -4.445256 5.2468104 -4.082138 8.330678 -3.6158452 -6.482202 -6.7205606 -2.4633007 -1.9734039 1.7088057 -5.3351474 5.5112405 4.953663 -4.6053176 -1.0643157 -5.1883087 8.649651 9.159382 2.4826176 0.05658552 5.5670085 0.9350084 -5.0457854 10.410774 -3.6347497 -6.9540906 -2.9524574 4.8665543 -6.265578 -1.9421306 -3.2270265 2.7910874 4.4452877 7.4411683 -3.0613413 8.887609 -4.366119 -3.0640068 -2.0075305 -0.72378373 1.8366742 4.0476036 11.7487335 -0.5686416 -0.27488002 5.0520525 -4.3684444 -7.617466 4.91022 -2.9402955 1.2498562 9.700456 4.089843 -0.90882355 -1.2762055 8.140718 5.968117 6.859557 2.41841 6.4556103 -4.202978 0.48875627 -5.6652374 1.5108972 2.3777468 4.370635 3.1704712	10,11-dihydro-20,20-dihydroxyleukotriene B4(1-) is an icosanoid anion that is the conjugate base of 10,11-dihydro-20,20-dihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3.
121596212	9.144187 21.052437 -0.4533878 -27.708715 2.3036838 -34.531494 -19.042591 11.897186 -18.124306 12.75031 20.283413 -25.932274 -1.3831809 -6.876384 -2.3406456 -14.371947 4.3918376 0.95728374 -20.058563 14.535181 -22.603817 -8.455848 -21.402758 -22.321888 -8.5718155 8.532322 12.088368 18.97713 -10.739061 -19.68786 0.6880469 -7.6153216 -0.81207025 16.854532 13.899378 3.2520254 0.22196952 10.882841 4.3836274 18.880592 -17.853235 -6.119771 5.127915 3.0813606 -24.663153 -1.822371 3.522798 0.08521609 -11.807915 15.802393 20.460896 3.5698369 3.7242746 7.1541266 10.02345 -2.2179537 6.913001 0.5771417 -14.732596 -4.155633 6.0642657 -8.553047 12.279914 11.714945 -14.467889 14.045421 5.584826 6.8757153 -1.0028566 4.6204414 1.6177976 16.526978 -22.518532 0.85659254 -10.784528 -4.256586 -12.610228 4.708056 5.5815 24.909689 -22.7253 -18.02339 -11.306513 23.313269 11.259107 -17.628708 8.500493 6.510275 23.170712 -0.5713016 0.99775565 -2.1263878 -9.5874 13.028878 -8.432518 5.8635225 -4.21256 -5.945109 -16.410948 3.181438 7.497039 -0.91008025 -22.450787 -11.303117 8.812603 -6.5189767 -6.2158265 -9.990559 -4.916054 21.280224 -16.038649 -9.970568 -9.45668 9.438404 22.198944 -17.773067 9.911058 11.49979 12.997572 19.87075 10.778211 -3.7911036 -15.621718 0.9556533 15.590893 -27.248735 31.212248 28.91535 3.8569567 8.222275 29.599873 5.092694 -22.890955 25.473326 20.810108 -3.4716809 -0.5162578 -4.269364 28.804533 3.843442 -2.7112887 -9.756068 14.494258 19.13503 27.601463 -23.47913 -6.2453227 22.86057 -22.257624 3.927805 13.54145 -0.11322898 -13.588925 -0.59535205 -4.0249906 -1.9361556 21.467009 11.203799 19.643377 -11.360778 -29.676596 -3.0731914 -18.054234 -19.405388 5.018354 -24.409792 40.54311 12.45316 -17.286957 -3.967237 -13.817539 7.651627 12.333505 1.5430503 3.7637064 -13.645612 23.015892 25.469967 -31.771595 -31.240183 21.937107 0.89629716 -15.510612 7.18642 16.960625 4.098494 -8.8066 1.6319128 7.7633805 18.803654 31.522242 17.24232 4.0751753 -12.856251 -20.99558 4.838791 8.8994665 6.800312 7.4706154 0.373249 -5.353271 -18.61231 6.0169177 16.667307 0.58188915 -3.547948 16.37402 13.763879 12.540779 23.78219 4.047327 4.6797695 0.50089973 -2.8861005 10.6486025 11.214825 -18.446281 -5.9352055 4.132771 -0.5382978 12.069607 -6.163595 -14.452214 -0.67883384 -24.301422 -0.20934707 -5.3456297 -4.1766734 -20.547241 14.597869 -6.7890515 3.8485785 -18.043606 -4.233078 10.868718 12.694411 12.50237 0.27086657 2.566197 2.4054215 10.815583 -3.8073716 -11.789689 -1.7646025 -3.4314795 -14.5173855 0.1898552 1.8888416 -16.899479 10.932154 25.7802 13.279433 4.0024557 12.085695 -7.1514025 11.123414 19.704319 -20.623833 6.2609987 -10.735767 -0.83634907 -14.919214 -7.1766334 0.31475186 0.75747454 -1.7639064 1.5663362 14.252102 22.39311 0.061909452 -10.265239 1.788374 9.090766 15.92433 27.444496 -11.266948 -0.695431 0.06233476 -13.547369 -5.2630706 -15.459165 -10.405086 -9.361508 3.8675363 19.402065 -8.184883 3.2696702 -2.8938653 11.723534 -8.988221 26.762459 -4.6835794 20.195698 -8.1876745 -4.5426846 -24.707035 4.401075 -1.7101502 13.684405 13.433162	[Hyp(3)]-bradykinin(2+) is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [Hyp(3)]-bradykinin; major species at pH 7.3. It has a role as a bradykinin receptor agonist and a human urinary metabolite. It is a conjugate acid of a [Hyp(3)]-bradykinin.
71464677	-1.1800733 4.019081 3.2744195 -8.900857 3.866341 -12.915375 -0.9789102 2.6392343 -6.751867 4.085526 5.332747 -10.332613 1.345119 -1.7210435 -0.21150675 -3.835429 -0.46367124 -4.299093 -10.016251 7.459713 -11.595933 -7.1322637 -7.4953732 -13.503003 -4.988241 8.671118 5.9552603 8.732093 -6.5346622 -11.5453825 -2.3848898 -4.7013254 0.09963461 12.643446 6.7392235 5.2490954 -7.4509816 9.179128 1.2080795 13.957191 -0.7650537 -3.432298 -1.0406481 4.8425236 -13.217565 -1.766906 1.044542 3.522484 -3.626055 7.847922 6.8713098 1.3158619 1.7723622 7.2661166 10.724688 -3.0055187 6.5242524 4.186115 -0.44535828 -3.6898937 -3.5275285 -8.340099 10.473257 11.714537 -8.683634 4.25077 2.7749705 4.228731 -3.6956735 1.2938381 1.0342749 6.668828 -10.74097 0.5040029 -5.350329 -0.018833818 -6.9939218 -5.078413 -0.8772872 4.1015086 -12.625753 -2.1864557 -4.37406 9.906268 6.609695 -5.8538423 -1.7706435 6.202042 4.3368526 2.281685 -2.1136396 5.113497 -0.29952323 7.994673 -1.5900307 -0.7085717 -0.8279246 -3.4572883 -1.9680765 5.399063 2.7699735 8.427218 -1.4207346 -2.5648642 -1.7356743 -4.6131706 -1.7009149 3.472255 -1.3126744 12.286746 -7.1676865 -5.503947 -10.678699 2.254905 -2.4408097 -5.907544 2.9841857 5.979803 6.4704623 7.9866543 3.6704502 2.8981314 -4.743998 -1.4863632 5.7071033 -9.402257 15.348496 10.561286 -2.5502734 4.007253 13.492931 1.498261 -7.7395163 13.118389 5.068624 -3.3120644 -4.9158664 -0.5099247 16.06921 0.92655075 -2.299945 -3.369246 5.0076313 11.090033 14.389219 -10.470436 -2.4726493 8.633348 -10.380471 1.5124235 0.06259203 0.8250909 -5.1560583 4.8715262 -2.4601243 -2.3122134 4.5489426 6.130752 11.174041 -5.607148 -14.961346 1.5233147 -4.8239512 -10.013462 3.450504 -7.7174163 11.516471 8.374976 -7.161223 1.7394011 -3.993098 6.397501 0.25646937 2.2563848 0.10070463 -5.771576 19.126368 13.049712 -13.930328 -18.195385 9.319953 -3.8788297 -3.292148 4.324694 9.813234 5.751482 -5.8930063 -2.9806583 7.3127356 8.462899 11.120955 8.95829 1.8046708 -8.547456 -5.315677 3.2486105 1.2644686 3.1661475 5.5937157 -3.7718718 -7.569846 -6.9388256 3.6465058 7.4541354 -3.9747314 -4.447046 6.593606 4.009186 6.697569 3.7752469 -1.2220508 1.0794646 1.8418368 -2.0704718 6.5402045 7.112487 -11.585128 0.9385246 6.106697 -0.09276726 -0.48415786 6.672861 -5.4658365 4.749877 -17.71134 1.1810205 -4.5426135 2.4200473 -8.60481 7.7284665 1.6673964 3.5129917 -12.434766 -5.4860983 3.4283843 3.9056695 7.3247786 -0.56398565 -0.27086896 2.4513688 7.9458766 2.5809965 2.8191385 -4.1246643 2.4239051 -5.723305 3.0481822 -5.197785 -7.488613 3.793048 9.856836 3.8330936 -0.5461329 6.3149414 -4.252149 0.5587501 12.288453 -9.679991 1.523582 -0.27227184 4.131223 -7.873975 -7.0730057 -5.479663 4.6309886 2.872735 10.535312 5.134095 13.557258 -4.5771737 -3.1067548 -1.780427 8.978934 9.291911 10.804998 -3.0479136 -1.2548399 -0.62255687 -3.4136984 -5.8693132 -6.4158087 -1.7380358 -3.7849052 4.7716684 10.308605 1.6906407 1.9321083 2.2331586 5.3821063 -1.04661 17.480356 -0.37283158 6.6170764 -5.56424 -2.824401 -9.053816 0.5526203 1.848506 8.324077 1.7562512	Cys-Met-Met-Met is a tetrapeptide composed of one L-cysteine and three L-methionine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine and a L-methionine.
49800176	-5.779467 4.98079 1.7509315 -1.8324512 -0.2088489 -17.116623 -6.9889174 0.4872017 5.592142 2.5767853 9.38241 -13.215801 -4.243037 18.790745 11.180836 -1.7775928 8.332318 -3.4418979 -24.278929 11.881028 -5.1180573 -10.949263 -1.9751765 -8.351624 -2.851399 0.9690227 -2.1855989 11.349328 -2.2639031 -4.3326015 2.1539054 -1.8352046 7.013243 8.463503 7.645025 4.7392206 -2.241482 6.414423 3.5902474 -2.7651746 -5.6171107 3.505408 -4.3165355 -8.32515 4.257491 -4.4634447 8.698183 -3.504918 3.5570848 16.072002 9.740112 -3.441537 7.1135035 4.6919456 5.373303 3.1782022 -7.9555483 -0.981026 -5.629457 -2.770172 -3.6519368 -6.695514 -3.871404 4.7428384 -1.306828 -3.6724715 2.8955727 3.8075871 -1.3942978 1.6013474 4.686713 0.2440528 -3.7795157 3.8824499 -3.0826318 -6.4337697 -15.496932 18.141453 8.024331 9.300441 -2.8105354 -8.786939 -2.1156578 1.3964462 4.2349143 -1.5636873 1.3283736 -2.7660415 14.93551 -6.45693 -3.0348332 -7.8015237 -0.16736738 -0.46349925 3.8985503 -1.1112211 5.5763516 2.7084718 -3.0697148 -1.2153735 2.7867644 -9.452444 -13.136461 -2.6595693 8.597418 4.777194 0.25687727 -5.959729 4.2099023 1.2005041 -8.015697 1.2803264 -1.0750413 -1.5444243 14.836536 -7.5006275 -1.6472822 -0.009035252 7.4950185 9.844672 10.483625 1.5438077 -9.28587 -4.24832 10.681544 -16.37383 12.261957 9.098992 -12.448692 4.957525 2.006487 3.283203 -13.059287 6.701624 20.859417 8.781553 1.1417642 -4.7110624 9.693075 14.783394 -8.535691 -3.3777907 -1.2625022 6.7084856 20.329884 -9.787865 -4.856871 5.9537125 -11.033496 2.3452423 13.672611 -1.5378423 -19.96575 4.4755836 -5.100597 7.7457924 13.914757 4.265836 8.646456 -10.944025 -11.636185 1.2204058 -5.3137913 -3.6092362 15.188474 -5.2979627 22.168974 8.909619 -6.066302 -4.250406 4.381811 7.3867335 9.798095 -4.627651 2.1025982 -0.17043822 9.899544 7.355253 -5.758922 2.7705374 -0.48697835 -0.94388676 -13.010764 -4.1241856 5.327808 -5.0094 -5.1436224 0.95617837 1.6022466 2.0433152 6.5728664 -0.378505 2.1276903 3.566597 -7.001593 2.6588657 3.6710474 -3.019496 -0.66009474 -1.7175151 3.7533066 -7.1365323 4.94979 8.470324 1.0126603 -0.9808414 -4.297206 -1.323586 4.0140595 6.4907947 -2.116716 5.411881 -3.4731483 -2.138106 2.511025 4.8129897 -1.3708357 7.321906 1.0552622 -6.2639437 2.2023218 -10.280893 -6.1167874 1.5086975 -7.3704157 -6.404932 5.3667903 -3.150911 3.713524 -4.891527 4.154958 12.016958 3.4752662 -2.5253139 -5.50458 0.19151586 2.6770315 1.5459342 -5.844798 -4.625026 -1.0984503 -7.9254208 -6.0053396 -1.1558497 5.829549 -0.6831149 5.141472 -3.6887708 -4.1259837 0.68747246 1.3282021 7.5553164 3.5938308 2.622666 -0.99846864 2.6038957 2.101593 -11.665713 -1.1964428 -6.113817 -4.0049114 -8.567687 -4.033842 6.246722 -7.579124 -1.7121019 0.26274842 2.3775601 3.4935296 5.666819 4.685525 -4.2876925 0.2974568 11.935257 17.439415 3.827435 5.048522 3.0066137 6.0099316 0.5718237 -9.515217 -8.7778015 -6.8332686 7.125859 11.681272 -8.011701 2.1886523 -2.222482 13.2844 2.7324066 1.5754838 -0.7654422 15.517934 -4.0212326 5.6231856 -9.314761 -0.16863632 -4.635107 5.4886374 7.321549	Tricin 5-O-beta-D-glucoside is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a monosaccharide derivative, a polyphenol, a dihydroxyflavone and a glycosyloxyflavone. It derives from a 3',5'-di-O-methyltricetin.
10820359	-16.352795 23.213213 -30.83521 7.8490067 -17.525301 -18.114498 -13.015914 -7.1610556 -9.185078 7.1858816 -3.9977243 -39.12659 -1.4525541 18.104017 -13.894377 -2.1320004 0.73223424 4.282162 -36.85756 6.9931793 -25.745396 -13.553117 -11.460652 -23.223104 -19.803682 9.613827 0.66434747 30.23426 -16.871634 -18.49001 -1.485605 -14.924098 0.08936003 28.216513 30.22723 10.819454 -19.22467 -9.409556 -18.422667 5.180382 8.518605 1.7679937 -13.130816 -10.838436 -29.860844 -22.755371 6.208148 16.759138 9.187984 18.316309 17.777988 -3.338236 10.486237 16.876637 -1.6216637 -4.9813523 5.905748 -4.6984673 -9.157701 -10.353173 -5.3442016 -8.779213 7.232272 30.285149 -13.004324 1.948326 29.849464 30.030024 0.07302499 -4.0768075 -2.613156 28.07443 -32.000504 -21.961546 7.2300262 -18.95666 -27.779625 37.0962 26.105732 34.82005 2.737873 -13.77056 2.7933207 38.906605 4.1344967 -8.94451 16.350368 -2.9542868 46.966278 -24.408962 -5.8351555 -15.232661 -0.7237325 7.4883337 -21.778028 32.111626 1.8885503 7.6246963 -10.3866005 -0.21795434 -3.110776 -18.598782 -33.599743 -3.4859114 34.12291 -2.0363934 -0.8291285 -7.1378527 -9.39904 34.649986 -16.73719 -28.321333 -36.63854 -7.579364 27.803595 -6.550104 12.1572485 5.65718 18.143373 30.396532 7.739778 -4.2527666 -31.922668 -4.507245 26.385351 -38.122616 52.94195 21.603018 5.264335 29.548803 41.107117 -23.945986 -30.202559 19.892885 41.916946 -1.6070571 14.957213 9.867291 29.456392 23.140991 -12.839211 -16.895494 -10.095487 27.468323 36.27368 -14.741975 -10.165489 21.590612 -21.161297 -9.32331 0.354892 -8.931335 -66.12357 11.045547 6.372082 -20.532516 32.828632 13.104541 19.17881 -31.155188 -13.909862 11.317919 -41.047848 -16.90784 8.975461 -13.423397 39.599186 27.370604 -14.765581 -22.904896 -16.817524 27.657673 18.466078 -6.257339 -9.462893 -23.819878 16.865131 40.61952 -18.69837 -4.570514 0.51811576 2.690116 -16.789679 -19.107555 25.122631 -16.522156 -6.6679277 24.583963 26.356157 5.8922353 26.247066 29.126547 12.652283 -14.327413 -8.795663 7.008622 16.589125 10.4126425 3.3443623 3.0789306 -0.6291905 -23.971367 15.352692 30.303532 4.233819 9.67437 11.650738 -22.63166 6.8568587 4.105087 19.433483 4.065022 9.808783 -1.5158902 20.226257 15.149723 6.127897 -0.39436725 -9.257482 -3.7117631 12.994532 -43.059914 -14.046348 -3.881797 -46.599457 -13.705112 1.6279058 -13.596495 -16.567736 2.7398674 3.3868163 17.831026 6.5924916 -7.224667 13.010538 -6.339891 17.75873 -2.0673022 10.91211 -10.832929 -3.4634314 -14.021759 -1.6433927 2.4500022 -2.5111992 -14.831767 3.234795 -4.6687536 -3.7708452 1.2966142 38.441704 12.149875 -12.842632 15.37142 -14.730371 15.631311 19.590143 -18.970217 -5.1524687 -2.9483159 -5.3651094 -16.011255 -37.464817 5.528684 -16.385794 8.557072 4.26289 7.2628136 17.616474 11.986683 1.1725745 -24.276361 -14.066819 17.982296 21.18921 -13.883329 15.67256 9.216232 -3.691603 -28.788055 -44.540157 -11.468933 -17.182106 21.875515 32.099884 -16.769964 -15.375758 6.1148796 32.810314 1.1552424 5.8761 -12.789072 40.28269 -21.438377 -3.045908 -30.933643 10.413733 -7.283378 -10.813636 12.723609	Tolybyssidin A is a homodetic cyclic peptide isolated from the culture medium of the cyanobacterium Tolypothrix byssoidea. It has a role as a bacterial metabolite and an antifungal agent.
71464640	-0.91020685 4.7256923 2.4370856 -9.713666 5.4729486 -12.6150875 -2.324116 4.2081685 -7.1859894 4.225649 4.9835706 -11.815964 0.49625546 -2.0940976 -1.3597736 -3.8988354 -0.98231065 -4.0431905 -11.608287 6.2383227 -11.592036 -7.8311787 -7.276916 -14.73632 -4.6641665 9.448658 5.1544867 9.557391 -7.4449863 -12.301697 -1.6655197 -5.0166316 0.27316988 13.19252 7.2505665 5.9703097 -9.080497 10.331698 1.1061708 14.246882 -0.8244013 -4.4844165 -0.82426727 4.3988004 -15.067628 -1.6497583 0.29752135 4.1895943 -3.1388822 8.999577 6.7329636 1.2238593 2.7998173 7.6623225 10.658854 -4.218821 7.769093 3.197927 -0.23970559 -5.1275325 -4.6889524 -9.39113 11.320976 13.065304 -7.5610495 4.4372473 3.061157 4.381745 -3.8724391 1.7169478 1.1596584 6.3190856 -10.92297 1.8738887 -5.9538317 -0.0116419215 -6.8120008 -3.158134 0.119768895 5.0110736 -14.523586 -2.4532535 -3.8941076 10.916016 6.88485 -5.973578 -1.20054 6.5119233 7.493177 0.82586426 -2.0786364 5.6820602 0.3728742 7.281178 -1.8422248 -1.1108752 -1.0652966 -3.52246 -1.0460839 7.0205846 2.8740442 9.039506 -2.03847 -2.796181 -2.3021 -3.453317 -1.5681045 3.0981867 -0.67782164 13.200417 -9.393205 -4.6869745 -11.453147 1.9193184 -1.5989118 -6.385386 2.4756882 6.2422676 7.2931714 9.389823 4.9279137 3.998539 -6.469582 -1.5954047 5.7605762 -11.019698 16.190836 12.379721 -3.168313 4.7204046 15.369009 0.40375945 -7.083317 13.707952 5.6608863 -3.4510174 -4.5179014 0.5461583 17.720493 0.8298483 -2.4127958 -3.1540024 4.5302014 11.753868 15.2421055 -12.201792 -3.7042792 10.707299 -12.016076 1.5895177 1.6422365 0.69723666 -5.028369 5.16384 -3.7646806 -1.0141462 6.098782 7.5886617 12.840232 -5.631589 -16.465494 2.0400481 -5.911566 -11.177649 4.318854 -7.494448 12.746529 9.560668 -7.710605 2.7959576 -3.285137 7.7137523 0.117020324 2.2039492 0.41448644 -6.456348 20.219473 13.268213 -16.482546 -20.624165 9.271518 -3.3469567 -4.7273345 3.3750165 10.804076 7.2887745 -5.4991546 -3.1706858 8.1598625 9.847279 11.313256 10.539401 1.4417114 -8.554435 -5.3671136 3.4791012 0.07715058 4.355917 6.120145 -4.0119934 -8.671295 -7.6190867 3.3796563 7.440421 -3.1157734 -5.0316224 6.2809806 4.1535745 6.8680553 3.53863 -2.2777665 1.2965637 2.5712707 -4.020637 5.4998384 6.6736073 -12.194867 0.37655428 6.567939 -0.3514303 -1.1411194 6.511454 -5.790224 5.533798 -19.709253 1.2770438 -4.8332477 1.7445502 -9.388216 8.20951 1.6324736 4.073686 -12.994926 -5.7332187 3.010291 4.750294 9.26103 -0.46571422 0.16899033 2.6376963 6.5582166 2.6120462 3.5819807 -3.29427 3.3209252 -5.4554796 4.034583 -5.0885563 -7.1164546 4.441333 10.597608 2.6197512 -1.2331635 6.1161966 -3.6898127 -0.4418056 13.33252 -10.621353 0.50040185 -1.1950206 5.358661 -8.330741 -7.3977556 -5.479579 6.174416 2.6027493 10.225229 3.8863487 14.182413 -4.404393 -3.9281735 -1.8783779 8.646179 9.313196 11.326689 -1.3323255 -1.7653003 -1.5986112 -1.8100626 -5.994367 -7.3061132 -3.2299578 -2.916733 4.3249044 11.501335 1.894662 2.237282 2.5324674 5.8645306 -0.180589 17.788137 0.7186767 7.429915 -5.1999297 -1.316261 -10.10953 2.4672499 1.9224526 7.2368855 2.3848245	Lys-Met-Met-Met is a tetrapeptide composed of L-lysine and three L-methionine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine and a L-methionine.
24892745	3.0306027 7.003591 -2.5099483 -4.237193 -5.4817376 -5.7794924 -6.2990847 1.9448248 -0.04927376 7.9795623 5.8535743 -8.892118 -2.1443381 9.563331 2.3997703 -4.2390685 12.713236 -1.424858 -13.659413 3.8246973 -2.6981556 -14.389214 -8.339602 -3.0449035 -6.5075207 4.5245695 0.83774185 15.244603 -2.8584394 -10.082449 0.3327463 -1.2556741 0.8445964 7.8384295 9.336709 3.7836416 -1.3027357 7.7087 -4.727827 1.7195487 -5.8826084 4.177233 11.26249 -7.927115 -3.8695076 -6.1655507 2.402379 -1.4861169 -1.2214354 8.071042 7.3264666 -3.2557564 8.28258 4.642029 2.3967874 8.325046 -3.4189491 1.752482 -1.9544122 -0.7963867 7.6357455 -8.9164295 -3.6245492 13.29802 -2.2556663 -2.855035 6.047329 6.7213626 4.4252143 -2.2790203 -3.4882479 1.6013671 -6.9599385 -1.2010894 4.8157463 -5.425116 -4.1120977 14.986543 5.457822 6.9795775 0.17254889 -5.595661 1.7865984 6.1222982 2.6160655 -3.0395951 2.14693 -3.1602952 12.738832 -6.5015135 1.2670708 -1.9157073 -0.021484956 0.8515844 -1.4958695 6.4114876 0.79801404 5.0731153 -3.3390715 -3.4268088 -0.6359055 -14.130138 -10.845564 -2.221316 7.264808 6.520338 -3.7842598 -9.081635 0.5313039 5.605578 -6.910979 3.7503843 -4.106541 -5.4952984 10.162866 -5.9980216 0.6142484 -3.1424847 3.4935255 11.6010475 4.3462067 2.3355823 -6.9201326 -3.9175766 10.058445 -15.630479 11.292579 4.27404 -3.0050805 10.310379 4.115344 0.30360028 -9.111039 6.0432887 14.493061 4.4720526 3.6550412 2.7265975 13.125779 11.274116 -5.9687867 -2.1968098 -1.3051848 7.116521 8.569551 -11.902426 -6.7424207 7.4120955 -9.368748 -1.2139305 0.90378416 -2.648545 -15.895144 3.0239716 2.6346262 -2.260359 9.970892 6.7975373 9.9257 -9.665609 -8.27273 3.468449 -5.1768727 -7.7215734 -4.019688 0.69733095 16.610073 6.826336 -9.592654 -3.9983032 1.9270233 6.5404463 5.482838 0.102464765 -4.180837 -4.1446023 4.1825714 9.9826355 -3.0261033 2.9378316 -1.4110094 1.0426433 -13.80962 -1.8590733 4.8462205 0.9621551 -6.7430882 3.8825915 3.4253614 1.9071416 7.6995854 4.048486 3.3273077 -2.3316016 0.8994865 0.15974912 12.440243 0.44480467 1.9924641 1.6916828 -3.265111 -3.5444853 4.1912594 14.356313 0.4873381 1.3383455 5.158592 -1.8065373 4.1306887 6.24137 1.6559595 2.407779 -1.6526362 -12.124619 6.204514 0.3722412 -1.3430303 -2.6218395 2.7173047 1.1437131 4.291058 -8.905187 -7.787103 3.8997004 -6.620683 -7.2724986 2.7062836 1.6188182 0.27805346 2.00472 3.3419852 3.0724719 4.3902426 -3.5331237 -1.0426672 0.29432064 4.5524163 1.3932956 -4.3939257 -10.336753 -1.9833763 -1.9386321 -11.716329 3.3510976 -1.7961617 -6.0227237 0.2629805 3.9958737 -5.803465 -4.6941757 7.881857 4.3044376 -6.105278 -0.11318672 -0.13790813 5.5780635 7.693617 -5.8016176 -2.0840669 -4.8013606 -5.9438725 -4.2111645 -3.0590687 4.3295155 -6.842862 -2.294196 0.2240082 -2.7340343 3.7097318 -0.3776536 -0.8633659 -1.9033344 0.7869718 9.824294 9.748063 0.9361343 -2.1159313 4.029815 -2.8251495 -2.9691606 -16.094906 -3.415646 -0.9686857 3.9526746 4.2840934 -8.538122 -8.348487 0.22665267 16.759068 2.830453 6.7242365 -3.0704856 18.015488 1.7661401 -3.309547 -16.192034 5.0681987 -3.3778033 4.2209973 11.893967	Deoxylimonoic acid D-ring-lactone is a limonoid, a lactone, a dicarboxylic acid, a member of furans and a primary alcohol. It is a conjugate acid of a deoxylimononate D-ring-lactone(2-).
2733502	-0.26474813 2.7135193 -2.3629293 -1.9979134 -4.1580086 -0.86133975 0.11242828 3.937862 -1.2357335 2.9592512 7.316444 -5.327138 -0.06811001 4.7334743 3.3003874 -5.041768 3.2651355 -1.1914939 -6.089473 3.1328957 -4.109915 -5.602113 -3.3855543 -2.774353 -1.6550509 0.5066296 -1.9576259 6.155084 -1.3210251 -8.394926 -2.5773482 -2.7715178 1.395393 3.637844 2.5744276 3.0511138 1.4503001 0.55623037 1.0742483 1.0284036 -2.9663162 3.3635473 4.822462 -4.6319027 -2.2917328 1.4434568 5.4721994 -3.4928095 -2.0209885 -0.8184854 6.978722 -2.5785081 3.484361 3.802664 0.9289324 2.8145056 -2.662922 -3.837462 -3.2268121 0.66906506 2.5564086 -1.0112032 -1.9248849 2.9178896 -3.7472942 2.647847 1.976412 1.6617523 -2.3758879 0.32556173 -1.5301391 0.49380884 -4.7723274 -2.0301619 -1.920167 -1.3715212 -2.9308758 3.4233918 3.5811083 5.030152 0.31290153 -3.4575562 0.07762076 2.3000839 -0.6343826 -1.9634424 -0.56012607 -1.9461672 4.8794203 -1.38755 -1.2017969 -4.239584 -0.40736502 -0.12302832 0.32522202 3.3990345 3.1784022 -0.012765884 -5.789164 -1.5093541 0.44540262 -6.4392157 -2.4710486 -0.42311227 1.6874735 0.9993013 -0.13096829 -5.190579 -0.8246654 4.5189915 -2.6194754 0.8850401 -3.403663 -3.191143 4.220671 -0.46151266 3.1869106 -2.5611649 2.2011619 6.1264167 1.2899659 -1.9819596 -2.5812097 0.31340173 3.784343 -5.6594067 5.0693684 3.8276615 1.0127511 2.3845463 3.835075 -0.45161298 -6.504094 1.2898672 4.235595 3.9175522 0.44600326 -2.3998673 5.2443337 4.445007 -0.8230239 1.6201116 -0.18621646 2.165062 6.8780174 -5.3908124 -4.891232 4.2881966 -1.3596234 -0.60346067 3.4911523 -4.3060527 -8.007646 -0.4228438 -0.07757515 -0.6474867 2.138412 0.6021929 1.0365102 -5.225696 -0.37298742 0.9660981 -2.6079998 -0.75756437 0.35564512 -4.611514 9.755024 4.016768 -6.6802697 -0.63957703 2.1410582 0.7788556 2.8590436 1.6959391 1.6585579 -2.6456096 1.1280104 2.01042 -0.34334832 -0.68616986 3.4555614 0.33673865 -5.0250688 -2.2708757 0.40969715 -0.0048707128 -10.30364 5.5039854 -0.29559243 1.2508588 8.351964 1.9138855 -0.33445433 -1.854487 -0.55525035 -2.3701415 4.446393 -0.07939269 0.75944597 -0.89765817 0.05539134 -4.8481765 2.3910513 5.7207355 -0.19461913 2.055682 3.5009825 -2.1789818 5.215522 3.113603 -1.7961334 5.144 1.2435373 -0.69662464 6.1141047 -0.50777185 -2.4337866 2.7960615 0.9172623 2.1241844 5.256381 -6.997613 -5.885242 -2.0677457 -5.803126 -0.5097142 4.046508 -2.1977177 0.95166045 -0.10515313 1.7981187 8.069537 0.6135097 -2.9015956 -0.23444009 -1.4411883 -0.7529897 -0.3945284 -0.07054342 -2.6090407 1.2280754 -4.01391 -5.465925 1.7171592 -3.4667573 -3.588313 4.7115564 3.623165 -5.936597 -1.3297375 1.8952843 3.9058244 4.7432475 0.110924274 -2.1043973 2.7500603 2.8302283 -1.7725754 1.0663028 -6.041057 -1.6693501 -0.21060133 -5.965618 1.9462364 -4.2478185 -1.7864629 -0.9038112 1.2215049 3.427183 0.06175036 1.6153604 -0.2750942 2.748261 9.401508 6.3105955 -4.635994 3.8178217 5.661064 -1.4334459 -1.8837945 -5.464132 -4.303049 -3.1199455 4.3074684 3.9064891 -2.2309797 -1.5352967 1.693305 3.6132815 2.658709 6.2487736 0.64792484 6.435745 -1.95814 1.3429763 -4.661026 0.91661125 0.9059182 2.0780444 2.7958913	Potassium 2-(4-carboxylatophenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide is a potassium salt having 2-(4-carboxylatophenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide as the counterion. It has a role as a radical scavenger and an apoptosis inhibitor. It is a potassium salt and an organic radical. It contains a carboxylato-PTIO.
23665411	-0.8409598 3.1219764 -1.6350975 -3.7772303 -1.110297 -6.333901 -3.6580284 5.194012 -2.701553 2.3326676 4.500381 -6.81849 1.8565618 5.7749906 1.2683907 -3.963033 2.366986 0.8751162 -6.1136885 3.2413535 -5.256884 -2.184156 -1.0107902 -6.519246 1.455995 -0.48139068 0.7276199 6.2567525 -3.1501582 -6.208096 -1.9533908 -3.7672384 3.4528213 3.8109167 -0.4343716 4.5277815 3.9347756 2.1368709 -0.7000647 4.296334 -2.384251 1.703916 2.0762286 -3.629696 -3.5080483 -0.10695884 6.5196657 -3.0196817 -0.90210485 1.4863132 6.7302437 -0.6343719 3.601974 4.202195 -0.6958667 -1.7526172 -1.6554201 -6.5600605 -4.457846 0.030716628 0.78376746 -0.7968427 -0.8916065 0.2783186 -2.496572 2.2064312 -0.4622171 0.7864292 -0.29543313 1.5083724 1.859216 1.4718144 -3.081007 -0.5110849 -3.3654091 -1.5278248 -4.3803687 1.7894382 5.613943 5.836005 2.1140492 -5.1883564 0.18131727 0.48164606 -1.268146 -1.4434612 0.65182376 1.0929309 3.3173811 -1.5602202 -3.0662785 -2.9657516 0.5754239 1.316287 -0.33040667 3.1385846 1.9441682 -0.41493106 -5.5179753 -0.7062441 -1.7663794 -4.1981187 -5.24365 -2.1296444 0.6628835 -0.06295715 0.81728804 -4.180002 0.73412037 2.7560866 -1.622022 -2.1742482 -4.5995445 -3.2408283 4.9931335 -2.3123107 5.7365885 1.120881 0.9094928 4.4440093 2.07625 -2.756886 -2.9996917 -1.1846753 4.0223136 -4.427592 5.12264 5.185357 1.2784864 2.0670774 5.728984 0.9381386 -7.1545196 1.7523261 4.6020555 2.3126528 -0.6054169 -2.8826509 4.320952 4.4134545 -1.4142668 -0.4894948 -0.58425295 3.327007 8.657825 -5.749789 -1.3048377 2.9802556 -4.0306573 1.5205389 6.3202653 -4.2717137 -11.274312 -0.06976868 -1.464793 -1.7055976 3.6720912 0.97728413 2.0824497 -4.8931985 -3.3143969 -0.05092758 -4.2977166 -3.3850493 4.1648493 -5.720566 8.1837 4.3802576 -4.4916143 -1.3551221 0.41067648 -0.36447844 6.2115374 1.0816115 2.6005762 -2.7592883 4.0617065 2.4619417 -2.7654138 -1.0309176 8.76385 -0.61536574 -3.893372 -1.1523144 2.800078 -1.5121242 -7.1703825 3.9981494 -1.3948117 1.8653169 8.323776 -0.084193364 -0.64312583 -1.1856233 -5.384968 -0.7950404 1.7891185 -0.16956356 -0.6085439 -0.77525866 -1.2389145 -7.2243266 0.49417776 2.9619737 -0.6730927 1.9647567 3.092089 -1.7399703 6.5086193 4.0629787 -1.12478 5.3102484 2.3212245 2.6012697 4.403535 0.88487315 -3.2028418 1.6760664 -0.33583948 -2.3062654 2.6091497 -6.5164204 -7.693243 -1.0262965 -7.3087993 0.9832072 5.5729046 -2.3333957 -0.22375071 -3.2579896 2.5102408 7.8664637 -0.7974161 -2.5714908 -0.26527515 -0.21524516 -0.4057911 -0.20415589 0.73691535 0.74538654 2.2708848 -3.981291 -4.62633 0.19184858 -0.21188217 -3.6733258 3.76075 2.8628104 -5.2292786 1.6955079 3.894704 6.235654 3.1440065 -0.50133586 -5.0085874 0.30106333 3.7126057 -2.3887608 0.7100464 -6.5336514 0.8509712 -3.4723363 -3.600873 2.307916 -6.0241117 1.0585209 -1.8842102 1.0063484 1.352243 2.9564195 1.8648665 -1.3220685 3.681348 8.605864 7.4388714 -4.846637 3.4569855 4.62112 -2.9830022 -0.7198986 -6.785205 -3.5529115 -4.781652 3.7488298 2.9807465 -2.7078044 3.449943 -0.29081678 3.1292782 -1.1540745 5.4940543 1.1713928 6.429846 -4.5183268 0.0831085 -4.816098 0.6765409 2.3817663 3.5393243 3.4940114	Tolmetin sodium is an organic sodium salt that is the monosodium salt of tolmetin. Used in the form of its dihydrate as a nonselective nonsteroidal anti-inflammatory drug. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It contains a tolmetin(1-).
46173176	10.08729 20.91995 7.6976495 -11.498038 7.4954305 -25.423866 -6.3372736 18.457088 1.723642 15.1058655 21.120756 -17.056438 0.24472606 5.578848 5.053471 -13.049116 4.4659295 2.6166987 -34.526405 10.998628 -23.09212 -18.992582 -17.390095 -23.205265 -18.17007 11.603415 4.882612 21.701185 -11.559792 -17.624252 -0.6641719 -4.7155437 1.5546035 17.963818 23.185902 11.185617 1.5853986 25.270409 -1.056428 8.743593 -13.768899 -6.196678 -4.296502 -9.091085 -21.128376 1.7438462 6.5037355 0.7097925 -4.4627695 9.489415 25.87614 0.86735576 16.1278 12.949797 19.94556 -9.895865 3.2528605 -2.6535475 -8.306819 -13.311311 4.611762 -16.373457 8.6424675 19.266441 1.2171774 -0.030293174 6.82963 0.7549654 7.2778263 -1.0029788 0.82849795 5.189835 -21.568396 9.995239 -3.3834496 2.9257214 -18.961098 10.391341 7.2111444 6.447842 -12.054047 -11.254879 -0.95397717 11.580284 3.5144556 -2.5191224 12.94536 9.265434 21.527332 -11.964192 -2.340883 3.2291877 9.675782 1.776429 -7.7957115 -0.85976243 15.385955 -2.067008 8.36131 8.115623 12.550778 11.027344 -12.693133 -1.1588935 -7.5391927 0.57962734 2.5578861 -1.7940042 10.050613 25.67646 -20.522484 -1.2406123 -16.438278 -4.2591014 16.08766 -0.20770302 -4.6981454 2.6878877 17.576443 17.968971 26.082903 -1.522862 -26.280083 -0.8993388 14.183028 -31.644735 31.31353 21.239174 -1.5712739 23.779013 18.375504 -5.223152 -19.053621 20.08557 27.140205 0.15954542 11.258978 0.68046826 32.17832 15.054973 -3.578177 -5.102822 4.454164 18.394611 31.313568 -30.141756 -7.36265 31.762632 -25.63138 2.5492456 15.348759 1.3266141 -24.989645 2.8667963 -8.107359 6.2249575 18.869223 24.967459 29.474083 -10.880782 -18.071375 4.6547775 -22.31604 -14.550775 14.266429 -10.865969 28.058372 17.376318 -20.35335 2.8914218 8.838309 17.19295 9.228684 -6.084164 -0.06952198 -7.0780134 29.584583 11.503436 -5.332682 -12.389109 2.2215676 0.37398085 -9.325254 -2.7719724 14.991086 2.7237399 -4.3536625 -2.9396148 5.8670373 4.4426246 14.742523 19.24543 0.63379896 -3.043268 -7.172542 5.943667 3.778425 -0.5843286 0.5003616 -0.29528868 -12.174875 -10.8461275 12.5307045 18.524265 3.0831296 -0.8969102 3.491056 -3.373671 13.31133 12.451456 -1.09255 2.657415 3.928607 -2.0073905 -0.10315654 9.064731 -7.394972 5.4732556 16.840809 -2.1864052 -4.296366 -4.0410943 -12.208871 9.423631 -25.714197 -8.382359 -6.628712 -1.1601639 -2.2315407 2.2702127 -1.828774 14.198166 -8.045438 -9.057026 1.820893 1.5196854 23.785578 -5.4741774 -4.236011 -4.1608415 6.535426 -2.2920043 0.678675 -8.6455765 13.736344 2.0624616 4.5986176 -7.108812 -5.5787582 4.39142 16.634888 6.6376925 5.368468 1.1942443 -1.7243199 5.9848685 8.593332 -22.934067 -8.624377 -7.2534447 0.08226782 -10.707129 -3.7996814 -5.9607377 9.604937 -3.6068819 6.825884 0.15608117 14.040994 -7.6398063 -3.1669986 3.3595107 14.877683 0.9382442 20.525452 11.090974 -2.3403637 -14.325687 5.1567 0.8698152 -0.8169223 -6.839064 -11.36224 -0.7306843 17.502373 -5.1429887 0.7776402 -8.36243 10.779313 -0.5974723 20.487192 2.4660738 16.619518 -5.979022 6.2480726 -19.236097 -0.047160044 9.062324 7.644209 10.056891	(E)-hexadec-2-enoyl-CoA(4-) is a hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-hexadec-2-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite. It is a hexadecenoyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of an (E)-hexadec-2-enoyl-CoA.
5281069	0.75490785 7.099711 -2.1261218 -4.57037 -1.7351625 -7.8186803 -9.484929 3.8603861 -7.0525084 4.6508665 8.928768 -7.2220836 1.6487324 6.782809 2.122055 -1.462178 7.800279 1.5489125 -11.577918 6.928725 -7.688335 -1.8812056 -1.8572007 -12.0611725 -4.216191 -0.40686044 1.0753176 15.459502 -4.145054 -7.22078 -2.3290155 -1.3704808 3.9523473 7.5399284 4.7498813 5.3915977 6.4425483 3.687057 -0.7778212 1.3908899 -5.258982 2.345617 5.5488167 -4.4280324 -6.42172 -2.1616778 8.55102 -5.928101 -1.7581978 2.6822286 8.547487 1.1428844 3.928241 1.0808787 -2.3733947 1.9184532 -3.5909402 -1.853989 -5.9261155 -1.7948046 3.0627534 -1.7011477 0.73178744 7.7302933 -2.1045048 2.7366366 -0.40577716 1.3351096 1.9340032 0.55745393 0.6924503 6.7112036 -4.226698 1.0605357 -1.3932556 -2.3701882 -5.868166 9.455334 7.873298 8.366498 -0.6346858 -4.9048457 0.67083764 4.3146706 -0.45301628 -5.7761574 -0.42582786 -2.336486 12.863909 -3.56448 -1.054605 -7.82604 2.0308158 4.2546496 -0.89590746 3.8393297 -2.9882796 -1.7744356 -8.445399 1.725383 -0.27222058 -4.089441 -6.623458 -3.008311 1.9213686 3.3731506 -1.9527979 -4.2621255 0.877288 7.0743647 -3.1449478 -5.7400756 -7.5053697 -5.9882765 7.9101944 -5.781007 2.6926682 5.79542 2.1521015 8.22386 1.0518802 -2.6449907 -3.3867052 -1.9561776 7.5563927 -10.234661 8.775258 8.582235 -0.7055347 4.9256477 6.245405 -2.998951 -13.665454 6.483945 8.305708 4.3539395 -0.6437393 -2.9037294 6.3451796 5.741932 -2.3073552 1.1078454 2.0990572 5.621376 12.333918 -12.776293 -6.9650316 8.261351 -7.2102036 2.942291 6.937724 -6.6442466 -10.4541445 2.9169886 -0.6890637 0.2265018 3.255869 2.8215425 6.433533 -8.1810875 -5.151645 -0.6106452 -7.830847 -4.410874 1.8304317 -5.1011944 16.290525 8.924642 -5.7581143 -3.5142295 -0.85340005 2.7767904 7.5236955 -0.15048425 3.319602 -5.352768 6.444022 2.624574 -9.637171 -1.7909412 10.51352 -2.0541813 -8.189804 -1.0646365 7.276142 1.1836545 -8.435413 3.0280614 -3.737935 2.1561337 12.286459 1.365331 2.5196042 -3.8767557 -3.1795373 1.5110562 6.0982423 -2.1068437 1.3710501 1.8782026 2.1509125 -8.424677 3.6786137 4.0034847 1.132006 1.6900806 2.46365 -3.909697 5.797089 3.7075071 -1.0190284 6.5405498 2.8227153 -0.047626473 8.450646 1.769927 -4.3590145 -1.8662851 -0.14782938 -1.2215352 7.452907 -7.522242 -9.658647 -2.9612708 -9.523494 1.1445302 1.3239466 -1.4297358 0.9938438 0.6754091 1.7397045 9.320632 2.3020554 -1.8521552 -2.5010905 -0.20965359 0.21568364 0.4933565 -2.9476988 -2.0423841 -0.82006353 -6.272776 -4.240928 1.1361439 -3.1422162 -2.050906 3.5533123 1.0286803 -8.827026 2.5031934 5.6380534 9.15244 5.773462 -0.2015599 -6.45697 0.2157248 7.4438252 -6.9916873 -0.39606255 -7.785666 -3.492694 -1.0408404 -8.25948 0.26312882 -7.6501746 -2.2930446 0.6025723 -0.6371852 3.527399 3.3435507 0.4850291 -4.025306 2.036327 9.721865 11.211819 -4.625055 -1.4200634 3.5646923 -4.59721 -2.9840443 -12.859509 -5.055253 -7.200557 4.9368978 1.7659299 -2.5181203 2.7585115 -3.3384485 5.514377 1.8019489 3.6925976 0.7853579 9.09895 -4.9836016 2.302367 -6.8554883 1.0785697 2.1505303 2.559818 6.342846	Clemastine fumarate is the fumaric acid salt of clemastine. An antihistamine with antimuscarinic and moderate sedative properties, it is used for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antipruritic drug. It contains a clemastine.
71464520	-1.1040934 5.4717526 -0.80323815 -11.385301 -3.1744099 -12.560444 -1.1521357 3.48414 -4.9026327 0.46058744 5.180178 -11.376845 0.085238755 -3.9091785 -3.269329 -6.316675 -2.1638117 -3.9794402 -10.594286 4.80254 -10.395688 -7.393131 -3.7671065 -7.6521864 -5.739577 1.5759269 6.4003 5.661032 -4.791484 -8.9212265 1.9498558 -5.703527 -1.4843953 9.702603 5.800723 5.867181 -2.6791399 3.972088 -0.8234922 12.115194 -2.8234825 -0.2616362 -3.831013 -2.5629432 -13.391951 -1.4346838 0.24713351 3.9610965 -3.118805 8.862931 7.984755 3.7288253 0.065486446 6.0690823 6.2008147 0.061951287 7.4805403 2.3425536 -1.2135766 -5.1359396 -0.45651677 -7.2497864 9.643073 6.565463 -8.748552 5.8625507 9.596978 5.8471227 -0.9861449 1.1402881 0.9345922 9.371581 -11.589822 -1.8471808 -5.5483828 -0.92264247 -6.7696066 -1.0335853 2.331268 10.994756 -10.318961 -4.1742177 -5.626598 8.848366 7.5983562 -6.0691347 -0.111276075 5.8372564 8.709839 0.37054715 -3.6158686 -0.59556174 -2.7989807 6.111178 -1.7447553 4.7366652 1.1867687 0.67925394 -6.8217106 3.726753 4.1234813 1.2278469 -4.837421 -5.003189 0.9170612 -5.630108 -5.616953 1.1469063 -2.7528338 6.90968 -7.0352893 -7.776872 -8.672126 2.614063 2.0737803 -2.2216988 2.9362764 7.59104 2.7793136 7.9386435 3.3205533 -0.5114033 -5.4493136 0.7052378 3.868241 -9.24638 13.77152 13.444867 -1.4285816 1.8303201 14.617241 0.8814446 -9.031735 8.61406 7.312356 -4.073342 -4.4397383 0.00777106 16.311552 -0.5718076 -2.4328642 -5.406331 0.28317848 7.189103 10.657908 -14.320705 -2.6763928 5.7285166 -8.036572 -1.8434503 1.0445092 -1.7337 -7.914638 5.6576686 0.5678731 -2.419136 7.2160854 5.32203 8.62764 -5.553544 -10.564838 0.4183897 -3.4756446 -9.105204 2.3502889 -8.23603 13.954065 4.7413716 -5.804858 -0.4955375 -5.1781635 9.141263 2.4654686 2.764161 -2.2363422 -6.1019926 13.989951 13.858874 -13.697295 -17.581669 7.1804504 -2.4251816 -6.2181306 5.5638695 7.618313 4.160318 -3.9891472 3.2496877 5.8923626 9.5373125 9.6952095 9.242294 3.418895 -7.598794 -2.014128 -0.16332203 6.146042 4.8539276 2.4804578 -1.4985399 -5.1336904 -3.2069833 2.3207498 7.453764 -2.0356088 -3.0327435 7.8217807 4.426482 6.8159757 5.231068 3.9921293 -1.2801104 -0.3986359 -0.87044966 2.6691961 5.7941656 -8.5880575 0.2885063 5.180882 1.585049 0.41096392 2.8223946 -6.1242423 3.7010744 -12.700535 1.6910473 -3.866628 3.7715545 -9.870258 8.0008335 1.0948228 4.080041 -11.2215605 -4.538397 6.203221 3.3346498 6.4642105 -1.2415652 -1.8631374 -0.04053754 2.5134466 4.373067 0.37643078 -1.7179534 4.0058584 -4.707731 -1.8878064 -1.1662565 -6.219091 2.1170254 10.060693 3.2859235 -2.2251198 6.1574616 -3.8698714 1.4738301 8.525458 -1.8731053 3.5257332 0.47634056 2.539142 -7.3380733 -2.444537 1.4048932 3.2557654 3.2461863 4.8729744 6.004578 8.439636 -5.5498033 -1.7833037 -1.5120832 1.7778881 4.765686 9.190431 -2.0219998 0.042045295 1.9327575 -3.2181895 -2.2341697 -7.392824 2.2201853 -0.18542904 4.696104 9.4951515 -0.101168156 -0.88932246 2.7389648 4.3084354 -2.8976562 13.900721 -2.017937 6.98845 -7.6006823 -4.7391977 -10.760957 -0.14711061 0.85976315 4.861057 4.024118	Ala-Leu-Thr-Gln is a tetrapeptide composed of L-alanine, L-leucine, L-threonine, and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-threonine and a L-glutamine.
1365101	-0.81926405 7.2428365 -5.3576293 -1.474913 -0.7273995 -1.6764889 -6.6641755 3.526171 -1.624962 1.8598286 5.1902823 -6.754747 4.5330334 12.113221 2.6365383 -3.2940624 2.988107 2.6511972 -8.951306 4.275321 -3.3562515 0.15978067 -0.2086347 -4.4007163 -2.0793083 -1.1383408 -0.6037159 5.415672 -3.7999232 -6.5889306 -1.1036268 0.22166404 3.1239083 5.2702365 1.3549057 4.5433173 4.198412 1.402561 -0.637388 -1.1637834 -0.6076275 1.2160012 2.4177508 -3.9811697 -3.881653 -0.35278082 7.2934933 -3.849403 0.57515544 -2.618397 6.665331 -1.4754939 3.3058276 3.6734438 -3.4846017 -1.7848213 -2.4960186 -5.9449387 -3.9461198 -1.2440609 -0.3809964 -0.057391234 -0.59553766 2.7845447 -2.3595533 1.6033324 -1.9895861 2.6445062 -1.3992041 -1.1923264 1.6803676 3.0433874 -3.9025922 -3.6305985 -2.186717 -0.557771 -5.752928 5.3264337 9.536145 8.437673 4.507559 -3.2218683 3.9837337 4.264995 -2.818837 0.6372773 2.4040568 -1.4664905 6.97084 -5.1298604 -5.2505064 -3.8320682 1.3360636 -0.064219855 -1.6009634 3.4865553 0.8110803 1.0050266 -4.4861956 0.5908468 -2.354226 -5.9743004 -4.703354 -0.897307 2.4936013 0.43223536 3.2610435 -3.8517485 -0.18370076 3.8033242 -1.6445435 -3.3041494 -5.78447 -5.9813786 3.5772834 -0.8838636 2.5393586 1.1672758 1.0941985 6.27562 3.3623214 -3.9089143 -5.595852 -1.4785204 7.5632133 -8.195165 9.053147 2.7290983 3.821207 4.689623 5.545282 -2.490331 -8.9545355 0.08549216 8.95905 1.1334233 0.94978935 -4.140451 2.3319285 8.125526 -1.6068767 0.54381526 0.31112456 3.0308874 8.643689 -4.340855 -3.129103 4.260685 -5.584476 0.264126 6.510057 -4.11815 -14.1644535 1.0464041 -1.2452441 -4.307079 1.9965106 1.4235233 1.1795272 -7.914169 1.4892812 0.77694124 -9.165575 -0.22402814 4.4774427 -5.1671743 9.022334 4.761386 -1.2091388 -2.5651002 -2.1870923 -1.7042155 7.2783365 -1.9218496 3.2589707 -3.1453602 3.431025 0.41192314 -0.7384888 4.1010113 5.0885105 -1.0116843 -2.6348422 -4.200665 3.8134112 -4.0976834 -8.510824 5.42242 -1.7194836 -1.9666687 11.152254 0.7746602 -0.20653407 -2.699518 -2.787275 -1.9363135 1.0773586 -4.1497602 -0.14549415 -0.6561503 4.088517 -7.5668397 1.0509684 0.9535866 -0.21669042 4.3633533 1.1912986 -6.85174 7.366883 2.18556 2.2051935 8.977275 5.9543905 6.1727824 6.0027847 1.0581527 0.25023824 5.275365 -2.282734 -1.9549155 3.3002882 -10.994793 -6.2578936 -4.6723413 -7.801266 -0.3504225 6.8183084 -7.1071672 2.7813447 -6.294154 1.8205769 9.372785 4.4160676 -3.5922265 -1.1122108 -0.78677106 -3.1509562 1.0742986 2.6476398 -0.34729993 2.1791482 -9.210529 -5.345909 -0.57005525 -1.0965579 -1.2095828 6.1375613 1.8309442 -4.533568 2.4647226 3.7926629 6.361805 6.2951374 -1.2095361 -4.356631 0.83171916 4.062065 -3.2603807 -1.4753414 -7.6015816 0.58041143 -2.7654727 -8.116918 2.8088584 -8.045721 0.09197107 -0.92386127 0.9647479 0.91657436 5.1944385 1.8471786 -1.5834826 2.2154965 7.981192 6.290827 -6.6409297 5.154564 6.3914814 -0.7089077 -3.7357905 -7.0953307 -5.5192776 -6.859853 6.2957835 4.866449 -2.5012894 1.6758084 -0.011834726 2.2541847 0.19182463 0.7700045 1.6588955 5.626014 -4.1848006 3.3243198 -2.9942274 1.5440707 3.920222 0.07132331 0.85232866	Optovin is a member of the class of thiazolidinone that is rhodanine in which the two methylene hydrogens have been replaced by a 2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene group. A TRPA1 ligand that can be reversibly photoactivated. It has a role as a TRPA1 channel agonist. It is a member of pyrroles, a member of pyridines, an olefinic compound and a thiazolidinone. It derives from a rhodanine.
91828221	-10.452572 22.6795 13.438038 -2.7217665 2.557234 -65.822044 8.174561 -1.0613987 39.58916 15.334799 -0.39801356 -16.127945 -30.728617 18.233448 17.065908 -10.45646 17.327297 -30.157274 -77.71246 37.661263 -19.14965 -50.68533 -38.169468 -17.400024 -29.02938 6.8112907 10.391302 20.842985 4.777852 -21.077267 8.315462 -7.142307 10.271856 29.585012 54.94845 1.3580997 -17.312603 34.84891 9.231726 0.9559605 -35.46199 14.953732 -6.093593 3.8573885 -10.803141 -0.21659645 -3.1786532 24.452766 -4.1383233 70.230675 24.87863 -10.688025 34.19164 7.143825 51.95281 -0.44662356 -12.464982 33.344055 -12.595452 -8.454363 15.692222 -24.160107 4.4964576 18.051634 -21.768526 0.9215244 16.305796 12.495449 -1.7313125 -24.360777 2.883598 15.604051 -36.372715 14.172112 -0.98945594 -22.029505 -58.341248 36.574387 -2.43276 8.160118 -33.243664 -24.611822 -19.07259 10.238031 19.868189 -8.79182 29.976059 9.725394 27.994827 -11.00783 -4.7449946 0.4484284 -0.7959087 14.197878 -7.206941 -16.290363 29.853065 9.048642 -0.22654836 -12.230246 33.00106 -2.3486395 -46.53589 -2.4700904 28.715666 12.986445 -5.5263762 3.3483927 6.0616527 18.949955 -25.215988 20.507572 11.237097 -6.1650033 48.5965 -31.805597 -14.323682 18.64778 34.08455 27.66437 30.885973 11.640752 -37.775997 -12.278948 24.021011 -65.3625 55.631386 27.638727 -40.412476 28.091385 0.8162529 15.623861 -43.380363 57.34426 70.16801 14.57741 16.227793 -11.673178 54.594032 45.99353 -27.212128 -1.2436258 11.880967 16.354887 74.5315 -28.461813 -25.189423 55.70236 -42.43097 7.0059433 28.442179 14.2535 -32.644634 14.291563 1.0645633 18.512619 61.398144 34.75505 67.54964 -14.273844 -63.239277 2.1806037 -31.020231 -2.5157287 20.581821 -9.563092 92.531136 26.765617 -38.58157 0.4685738 26.642597 37.236847 28.751606 -7.667213 -10.990016 0.5684407 46.65187 44.702423 -11.4420185 -8.480536 -34.806103 8.000057 -32.66598 1.846582 4.172712 -11.360023 8.76648 -26.678328 12.255637 -2.6298506 23.077614 17.537003 8.900658 22.091301 2.7373931 24.444382 6.4310174 3.5874891 7.6504617 8.533935 1.2639983 -6.482741 18.105362 45.661427 17.111807 -3.9388225 -6.5100946 2.1418505 -2.1093917 26.675072 6.494318 -9.594231 -24.57221 -13.350117 -16.815296 29.031395 -8.8929205 -0.31930733 17.077898 -19.063442 -7.200121 -0.27892932 -4.250486 32.23065 -14.586073 -30.89655 -32.494884 12.251492 13.727179 18.611326 -1.0047485 8.445263 7.5483313 3.5294495 -6.8933907 5.9008045 35.378704 -3.3112066 -47.27596 -20.90453 -9.012109 -3.0066578 -0.34762976 -10.356106 27.528854 7.601054 5.755908 -24.04366 -9.693235 -6.0205073 11.926284 11.462345 -20.484085 18.393106 20.244974 27.44253 0.71377003 -48.923878 -21.091263 11.6637535 -22.310202 -23.01254 8.390033 -5.54366 7.219142 -14.229553 23.183603 20.612196 35.000717 -8.925133 3.6354876 2.1606545 5.778718 4.3060017 50.967266 46.450268 -6.427149 -22.869421 25.557919 22.669958 0.265189 -8.384314 8.619952 1.5606711 33.52631 -30.579576 -18.774424 -12.0756 40.64262 10.805142 19.827333 -21.001972 58.349915 -5.7027755 15.62914 -51.481853 -9.51735 -11.954223 28.892818 13.607483	Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino octasaccharide in which an N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl disaccharide chain and a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl chain are linked (1->6) and (1->3) respectively to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is a glucosamine oligosaccharide and an amino octasaccharide.
71464633	1.5683671 7.67982 0.45387453 -10.193665 -2.5532372 -12.146001 -1.8996084 3.537598 -3.8746667 1.4159101 5.189519 -8.947737 -2.3619754 -2.8551762 -2.9925108 -2.9130259 2.4406364 -0.33373532 -8.5734625 7.2352586 -7.6518774 -5.354941 -6.58875 -7.6446357 -4.027817 1.4889898 5.2278295 5.454001 -3.8558078 -7.2750688 1.7769326 -2.991192 0.24865179 7.397312 5.6721487 3.8211832 -0.8027356 5.339107 1.7717869 8.10241 -5.0720396 0.4197442 0.6642963 1.0567355 -9.022326 0.83583176 0.003535919 2.7794156 -3.2989285 7.3392544 5.9692736 2.8898983 -0.2949828 2.992715 4.6829586 0.82529545 3.653958 3.5568836 -1.8700018 -2.9061325 1.2521594 -5.367821 7.454517 6.499393 -8.123487 4.7588196 5.060312 3.9099102 0.5526644 2.0253787 0.94980574 6.643004 -6.834432 -0.6907581 -3.946028 -2.2995908 -5.507819 2.3528252 1.5411234 7.408082 -10.923332 -7.2498965 -3.3484027 8.603944 7.3637085 -7.1179338 0.5679933 5.0253234 9.288676 -0.8030752 -0.021178536 -0.42856288 -3.4955695 7.0278454 -1.6378161 3.876646 -0.54184395 -1.5885277 -5.540107 0.89102405 3.3776312 -0.7284664 -7.6400623 -5.573702 0.5128509 -3.5883384 -6.0522404 0.35043818 -2.5786836 6.7348757 -5.7191324 -4.0063286 -3.5861175 2.461613 4.6274123 -5.584536 0.60350347 6.5243855 4.4126997 7.1090393 1.6832247 0.56216437 -7.1136065 -1.5244498 4.656342 -7.302258 12.416883 10.748441 -1.5260563 3.0658574 8.785311 3.49633 -9.424499 9.6145315 9.788105 -0.9701633 -0.7936614 -0.053577423 15.080491 1.2552564 -1.9987742 -2.6645703 4.060846 7.315562 11.406424 -10.660773 -4.6698494 9.604544 -6.2001987 1.8799208 2.8599343 0.13780372 -4.740849 1.3898568 -0.95206267 0.9453828 9.139019 5.3958497 8.906115 -3.100972 -12.0587845 -0.9810669 -6.696146 -6.389712 -0.69841427 -9.955267 16.8411 3.9589498 -5.2618985 0.6961176 -3.4169102 4.1194263 5.4177523 0.21282288 -1.4037148 -1.8549436 12.010376 12.586911 -10.98832 -10.475946 5.427264 -2.7516127 -7.4368296 4.813333 6.632625 2.6348424 -1.3051142 0.4527571 3.761952 6.376504 10.792373 7.028502 4.794659 -5.0608883 -4.5945463 2.5821843 4.2885313 2.517025 2.5250971 -1.3216108 -3.1963022 -3.9400864 2.659146 6.709621 0.63875294 -0.7986515 6.081963 4.0251007 3.528824 8.189146 3.7899501 -0.27163053 -0.40199643 -0.96041375 4.2575336 3.6337843 -7.35295 -3.3981662 4.4342675 0.7814915 2.321612 3.3774202 -5.032583 3.716328 -8.702261 -0.69934976 -4.851479 3.6556284 -7.548033 6.166104 -0.23084626 0.6860798 -7.440266 -1.9348085 3.4592257 4.0332766 4.766538 1.5897743 -3.4669213 -0.60605925 3.6819353 -1.8182516 -3.3658404 -0.78090394 1.3947505 -5.3134003 -1.6743127 -0.14338453 -6.4473124 2.2666657 11.188001 5.1933966 -0.22968748 3.0824533 -2.4489374 0.9350605 8.410364 -6.5940456 2.4629564 -1.396677 -1.0762379 -7.148906 -0.5653026 -0.016676705 0.61024743 -0.45399782 3.955061 3.2432399 8.299579 -3.9323604 -3.1108916 1.720319 2.7292283 5.419227 9.9201765 -1.2115701 -3.855967 -3.3254075 -5.765347 -2.6723125 -7.7726827 0.2749876 0.18773411 1.1626077 6.945503 -3.8162022 0.4143066 0.002227202 5.1735873 -2.4616964 10.996236 -4.4495096 8.684957 -4.4253793 -2.5389786 -9.928816 0.10924631 -2.2731874 6.8526993 4.539391	Asp-Pro-Ser-Ser is a tetrapeptide composed of L-aspartic acid, L-proline and two L-serine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-proline and a L-serine.
5396641	3.5403028 8.292999 -1.4398818 -3.2928836 2.4516056 -6.187711 -11.366917 4.2072124 -8.32575 4.619701 11.062636 -8.529066 1.4855738 11.857703 6.4247994 -6.3328977 4.8764687 3.351195 -10.461329 4.597531 -3.9709551 -2.2245443 -2.2264931 -5.6369014 -0.590877 0.3981826 -1.0074296 9.117544 -2.3571312 -8.692542 -0.9392675 -3.3154814 1.3364776 2.7884507 4.148833 4.551055 4.154487 2.885606 0.20400317 -1.4464691 -2.3686378 -0.29337335 4.162105 -4.0405483 -1.5147508 1.0078583 7.158707 -4.324245 0.33258352 -1.3316809 7.220121 0.38592637 3.9314742 3.4243839 -5.0029774 -1.5890875 -5.9576483 -5.5183754 -3.4532022 -1.4770592 1.1847708 -2.2206476 -2.4241948 3.38276 1.2814142 2.9704406 -2.0037558 -1.4990122 -2.4455347 -0.18986416 2.7466478 -3.983726 -1.6226437 -0.5027087 -1.5037466 -2.4647448 -5.1660643 10.801243 7.2488275 7.769803 4.4886255 -1.6833365 2.2315426 5.0243073 -2.8946393 -0.49281538 -0.4520944 -4.652644 10.8523855 -3.7897186 0.5191283 -5.042935 2.0293002 -1.9213898 0.13469619 3.0530984 -1.7252887 0.952676 -5.8194084 2.213946 -2.4213336 -5.6664248 -5.1744413 1.0372727 -0.40738058 5.684094 2.695483 -2.8925893 3.2925744 2.4692426 -3.1965206 -0.9381002 -7.48432 -6.3271813 6.1795964 -1.9607966 -0.21296157 3.0461092 2.479996 10.838468 6.309905 -2.098712 -2.0465772 1.275746 9.608739 -12.722316 7.3871236 6.661247 0.6209076 4.9538813 5.975382 -2.2671885 -8.733601 3.693964 9.101233 4.067929 -0.74634707 -5.7119117 2.1264186 7.683644 -2.2176094 2.583722 3.7773528 3.6460452 11.73627 -6.7389708 -3.9145782 5.001621 -5.782518 -1.405437 7.7029796 -6.8427534 -12.799536 2.711875 -2.518528 -3.2821774 -0.4603895 1.2760384 4.641034 -7.1117554 -1.0254505 1.8997085 -4.3408275 -4.6556644 9.085466 -0.011789968 11.269156 6.893898 -2.6375594 -1.7314984 1.6985767 4.1132646 5.510025 1.1380769 1.9284315 0.4013783 6.528509 -0.44679683 -6.7311983 1.6327612 6.7256017 0.71260804 -8.395313 -5.707787 3.0134192 0.9324131 -9.909115 3.9226108 -2.987348 -0.31916302 8.908333 0.45583215 -1.1864347 -0.84118354 -2.1401944 -2.0264955 4.3190284 -1.4867346 1.1094712 1.6705644 4.9756293 -9.272782 -0.49843052 2.1462185 1.2859236 0.1464928 1.0602651 -7.5888042 6.667413 -0.019744545 -2.5591562 7.631926 5.4183145 0.047649406 5.3391056 0.29771882 0.54143894 0.4347851 -3.1896946 -3.9058352 3.7039192 -6.499294 -7.8662586 -5.392777 -7.5092287 0.831614 3.9680965 -5.695673 5.0804076 -1.8705757 5.664874 8.724103 6.885091 -1.963211 -1.6954561 -3.3644779 -2.892962 0.5705896 -3.092261 -5.332642 -1.2051752 -9.487221 -6.6608324 0.4762122 -0.8750258 1.6402708 5.841706 0.63709676 -6.5525126 4.03523 3.0597074 10.175202 7.3037567 -1.9692518 -2.4888175 -2.7296839 5.146421 -0.8954921 -4.6712556 -12.799157 2.257158 -4.3249207 -7.7327065 2.1337636 -5.6525164 0.533743 -0.26069194 1.2322503 2.9673634 5.8560734 2.563385 -5.8483167 2.0912488 10.110648 7.135789 -0.5125333 2.9815922 8.944177 1.3074632 -2.4522014 -9.19478 -2.958164 -4.7978587 8.74262 4.7875705 0.50800776 4.1310134 -1.8765566 5.948312 3.9899685 2.1963346 4.6729813 6.5863833 -3.0997434 6.093237 -3.5823886 1.0243627 2.7645984 2.470304 3.6275473	C3-oxacyanine cation is the cationic form of a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a member of 1,3-benzoxazoles, a cyanine dye and a benzoxazolium ion.
25150860	3.6282206 13.670095 -1.8494031 1.6649896 1.5625823 -17.713621 1.1519177 6.7930493 12.663941 3.491174 3.7505925 -8.227858 -5.681647 15.490953 2.7069216 -1.0270182 7.796918 -2.568568 -26.703869 13.517548 -8.475253 -14.894269 -11.944168 -4.1112566 -10.507974 1.3711119 -1.4520869 10.379245 -1.4028006 -8.510112 0.4979612 1.0799845 4.606599 9.984448 17.29701 1.7734535 -0.26823032 9.3396225 -3.31797 -3.7696006 -7.868144 6.4409165 -0.6411197 -5.022463 -8.132763 0.58899486 2.5735466 2.0679095 1.7899637 9.171866 10.443576 -5.9008665 6.999284 4.340544 11.667727 -3.443856 -4.1889315 0.29537693 -8.55911 -3.9731457 2.4334354 -3.5238428 4.476011 9.788636 -6.538961 0.06774815 1.8554202 6.7815485 3.397737 -4.281392 2.403016 5.925959 -14.070833 4.5513935 0.9772914 -3.2517955 -15.691029 11.72969 4.440467 5.7694955 -7.3202662 -8.794958 0.22591119 4.453348 -1.3754169 -2.9247959 11.356951 2.3034077 9.441469 -8.214957 -3.536693 -0.29740423 2.5313761 2.0690634 -6.237257 0.59639424 9.875358 -1.1142519 3.708845 -2.7593658 7.147436 0.25263613 -14.0427265 -1.2987455 9.207057 0.7911437 2.3604355 -3.0364146 1.5131037 10.109222 -9.760818 0.04711494 0.60730714 -1.0355194 14.989027 -6.412178 -0.7289293 0.56255084 10.198154 6.605645 10.150727 1.0408683 -19.062716 -2.8919077 7.6118865 -17.506144 19.155722 7.4477167 -6.773498 11.381916 5.0942698 3.2113738 -15.992664 14.707041 23.978363 1.8702736 12.083164 0.7910446 13.709366 16.633 -1.079634 -2.6753178 -0.14375761 6.056929 21.244762 -5.5358315 -6.2748065 20.114807 -13.966058 2.1994612 11.580707 4.013468 -18.583118 0.29913533 -3.1193492 5.5416265 18.0533 11.645613 13.326559 -8.022627 -12.134131 0.27299267 -18.420298 -0.7420459 3.8186867 -7.9072285 25.735565 8.099831 -10.831737 -3.8677225 7.760149 8.590691 9.858464 -4.61979 -1.7377386 -2.756806 14.81878 8.7981825 4.0210505 4.301231 -6.9655056 1.4047081 -6.670042 -1.5833642 6.054446 -4.140967 1.8888512 -5.740668 2.1348257 -4.015655 8.377592 6.9084473 3.0984075 0.012640618 -2.9352636 7.981192 1.3388608 -3.6608214 -3.803339 1.435885 -3.2364867 -6.0703297 7.689342 11.346261 8.014232 4.2068887 -0.905057 -3.668638 4.206749 9.283389 5.1523423 1.4176958 -5.998412 3.031733 -3.1683745 6.8098154 0.91123694 5.073145 4.0550756 -5.520338 -5.229223 -9.265321 -3.044992 5.6682663 -6.851368 -11.504069 -8.01316 -2.9461548 3.5836644 -2.5676608 1.0879726 6.4757686 1.4724268 2.5767496 -5.5767646 -0.6763871 11.027379 -1.218719 -6.99225 -5.815176 -0.2784932 -5.8908167 -5.0973516 -1.385755 7.480099 -1.3659071 2.1276584 -4.844418 -1.0468688 -2.9159844 5.5225573 5.095687 -0.6420493 4.389936 2.929636 9.49129 -0.2547118 -15.784439 -4.546049 2.0132537 -6.1302967 -2.845929 -3.3124318 0.39116058 1.2208507 -4.343168 5.6526337 0.9979274 3.8297005 -0.83721817 2.2785158 2.7885747 3.614572 -5.921291 14.353805 8.537073 0.9515277 -9.396608 2.0865493 3.8978539 2.3588772 -8.275833 -3.6559324 1.7217277 5.8494554 -12.311383 -4.146891 -4.7689457 8.793001 0.10950701 0.49309433 -9.148478 16.28005 -5.628257 1.1216564 -11.658357 -4.5220933 0.27806824 3.1321602 5.6662445	DTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose is a dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-galactopyranose (3-amino-3-deoxy-alpha-D-fucopyranose) as the sugar component. It derives from a 3-amino-3,6-dideoxy-alpha-D-galactopyranose. It is a conjugate acid of a dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose(1-).
135563686	2.1059952 7.2720613 1.4147582 -7.106752 -1.3814702 -6.1743617 -4.400902 2.8748412 -8.770108 5.4928937 10.375045 -6.738658 3.5065694 -0.8170794 0.77615756 -3.9164462 2.8868744 5.2672253 -11.526202 2.8587763 -3.163693 -3.874585 0.43483984 -10.015936 -4.457926 5.9967155 2.7906175 8.983232 -5.039764 -6.8910427 0.5048476 -6.2374425 -2.2197013 6.1670184 10.533393 7.7348714 -1.8352032 10.364566 -0.2697992 7.6119976 -0.18639782 -7.845956 -2.0087597 -1.5063628 -9.526513 2.2349052 -0.87114537 2.9312615 -3.4630108 6.252436 8.302029 5.680383 6.4515023 6.2065907 4.4706426 -4.763868 -0.21188724 1.6518313 0.7791706 -4.3066125 0.35031492 -9.372693 1.2221851 11.346952 2.0042033 1.9325981 2.9686077 0.24873787 3.8493161 -6.411874 3.294302 -0.4206388 -4.8867393 2.029782 -2.1681857 1.6009002 -3.149748 6.053454 3.1619277 3.152314 -5.842656 -1.323902 1.2138916 9.852983 3.4923425 -1.7709949 -1.3363688 1.3386637 10.6373005 -6.5614777 2.196272 3.4790676 6.3568335 -0.04975028 -1.305728 -0.13762763 0.22114953 0.56796294 0.6095977 4.513599 4.5969534 2.012858 -5.866704 -2.017516 -6.5056434 3.8404424 -1.7525252 1.4296193 3.4100986 7.6655903 -5.3868294 0.89220375 -10.307651 -3.32825 -0.45421723 0.94233125 -5.6979475 7.412123 5.6892033 9.080893 11.526269 0.84105927 -0.17989847 -0.15025698 8.298204 -15.948186 10.013156 13.604145 -3.7032554 9.128465 10.427923 -5.851978 -5.298356 4.269147 8.502481 -4.0596657 2.8502657 0.15436286 13.757789 2.5462613 -3.3616812 0.05900511 2.7159147 5.745102 10.468083 -15.59313 -4.348626 9.744214 -7.9372487 -0.45404127 0.3516832 -2.3249273 -9.529395 2.9815235 -2.9765558 1.9103346 3.5613708 8.346599 14.193154 -3.47246 -11.451251 4.4592113 -2.9476943 -5.9777856 8.395747 -0.41510966 5.423025 9.757559 -4.667531 4.9359956 0.40407345 7.7248735 0.33638355 2.9345171 -0.9902103 0.78395015 13.592884 5.470354 -9.30219 -8.443477 1.5659734 1.448152 -5.855248 1.9444498 7.7541857 3.4505022 -4.0549407 -0.7891401 4.7928734 7.616968 3.5304036 11.054586 1.0410131 -2.5597935 1.2672303 4.3065987 5.451059 5.1469283 5.393239 1.4303048 -2.9969215 0.8057658 2.8398645 1.9106734 1.7249045 -6.125599 1.9483998 -2.3938456 3.0278597 -0.69976044 -2.4100642 1.7516084 6.6396804 -8.199056 4.297624 -1.6732433 -3.3136222 -6.0158033 6.950409 -3.4741132 -3.224437 9.08812 -6.4625673 4.5016537 -16.556036 4.116574 -7.323715 0.46552306 -6.4781647 6.158888 3.466348 1.8879452 -4.087546 -5.2126 2.6557674 0.88599557 9.601022 -1.8228317 -7.1309557 -3.9395843 -1.557601 -1.4530421 1.8743746 -2.2146282 1.2884592 2.7746978 -1.1948745 -0.9923287 -4.9337916 10.594219 9.625507 1.8682499 -1.7849423 3.0107648 2.4070075 -4.827908 9.895702 -3.4587848 -7.231793 -5.1822867 3.7677574 -6.1545753 -3.7424831 -3.5046735 2.5238826 1.0207837 5.8081264 -3.6993945 9.321283 -3.8856435 -4.74813 -2.104847 0.65275824 3.5309398 0.11721389 11.018785 -2.4637513 0.11121389 6.2309995 -4.4081883 -7.051784 4.850966 -1.528036 1.7021767 8.674099 6.066759 1.517547 -2.8464453 7.0674243 6.311693 7.6685305 -0.18830296 5.999082 -2.1798904 2.7763298 -4.0502934 3.1280737 0.42804378 3.2375336 2.7884126	N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycine is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid with the amino group of (2S)-hydroxyglycine. It derives from an alpha-linolenic acid. It is a conjugate acid of a N-(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl-(2S)-hydroxyglycinate.
9548607	7.126419 5.9595256 -0.50335115 -4.046094 -4.792142 -9.292627 -4.312818 1.4862657 2.763098 9.37651 5.451569 -7.554122 -2.9799337 9.150731 0.84074354 1.107826 10.238224 -3.952035 -12.040081 6.399219 -8.585527 -11.132986 -8.864117 -3.3429327 -10.005722 4.5972753 3.9742234 15.511578 -0.49573714 -7.908 0.087721735 0.75756836 -1.3306735 8.591104 13.26395 -0.69363844 -2.6508887 6.344267 -6.0811696 1.9016118 -8.236063 0.07208598 9.822039 -0.25405744 -4.344739 -1.7015411 2.5575461 0.44888863 -1.9196973 7.8075953 6.368939 -4.904134 8.010658 -1.378128 5.676189 5.227093 0.39430854 6.542483 -2.2044594 -1.0851094 7.5083175 -8.211687 -2.0606308 12.055399 -4.9060135 -3.6555257 3.6161265 5.8829308 2.5852857 -7.069984 -4.6833844 5.187088 -9.183229 0.8586278 2.6340156 -6.2812066 -6.049244 7.959895 3.1846652 3.914237 -4.333019 -3.5845635 -2.2558084 8.284463 2.456832 -8.168562 6.5374136 -2.5699484 11.585644 -4.500371 4.409321 -0.45837468 -2.9053555 2.0360436 -4.066359 5.0975356 1.0010203 1.3838001 -3.988467 -3.959979 3.1882517 -7.120117 -10.328277 -0.37459487 6.90563 5.1231756 -8.955752 -6.4469028 -5.652497 9.295522 -10.34367 2.3973172 6.500038 -0.5341817 8.52094 -7.71124 -0.20561308 0.9616703 7.82036 8.057788 6.1934657 2.183408 -6.559477 -2.4626765 6.404491 -12.918482 11.526925 5.995014 -7.3453183 7.977952 4.568183 2.3960865 -10.798409 4.066714 10.2348585 1.5685897 6.9951005 2.8012898 10.723457 8.220204 -7.1521916 1.5547082 1.7870047 5.1364717 4.5477347 -4.4523873 -7.843804 7.921807 -6.590062 1.2890892 -1.0040153 -0.9145056 -9.032059 1.0612913 4.219998 -2.3539407 10.007133 6.110316 9.220568 -3.5915353 -12.004195 1.3064632 -7.4419246 -5.0126886 -11.489184 -3.8009393 12.21266 4.412425 -8.779895 -2.7788477 -0.51644707 5.545486 1.9658822 2.846341 -3.0750437 -3.3459842 3.3898408 12.05907 -2.4899895 0.7015244 -2.2388144 5.8019905 -7.684634 1.660611 4.876142 -0.044356126 -0.590598 -2.8825228 3.992894 5.1838007 8.86221 9.08726 4.169905 -6.200873 1.5213208 4.902039 6.376298 2.4808536 3.1195621 4.51272 3.517407 2.2113497 7.125828 8.808249 5.3678703 3.6857877 3.4986796 -0.43637216 2.9715607 7.236752 1.5269564 -1.9166542 -7.931157 -6.2071824 0.6532576 3.714168 0.4696494 -4.103936 -0.12954757 -1.6386116 3.2866406 -7.255234 -4.0298367 3.045368 -1.849645 -8.970785 -6.6020455 1.8617386 -0.8748928 6.058774 2.1250339 -0.95743394 2.223706 1.2457643 1.7821537 3.4504197 7.8150725 0.23022859 -1.5927303 -8.163971 -6.0823936 -1.1008332 -4.400204 2.3863738 -2.5564017 -0.5405439 -1.92169 4.3926253 -2.7613654 -6.5783815 5.47208 1.3857397 -4.826686 4.2046075 1.4838117 8.809139 6.1672506 -6.0318007 -1.7588274 3.716247 -5.458129 0.17796886 -2.8871403 1.0622689 -3.3313565 -2.6508813 2.366822 -3.1655238 6.89945 -1.8083225 -2.6302989 -1.5634359 -1.0789133 5.0915303 10.792781 1.8214792 0.06565529 -4.07029 -2.445612 -5.8905783 -6.803198 -3.7974825 2.1169624 -0.86105204 2.2134855 -9.599769 -11.724088 -3.7890084 10.528361 3.3767757 3.8420537 -2.915407 15.537561 -0.43942147 -4.7018027 -14.317761 1.7748808 -2.3676233 4.701095 5.3653936	3alpha,7alpha,12beta-trihydroxy-5beta-cholanate is a bile acid anion that is the conjugate base of 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid.
156126	-0.09741457 2.171182 -1.2223214 -1.0687993 -2.2667599 -1.2746004 -0.6078302 1.2257482 -1.6059091 1.527763 1.3306001 -1.9351579 1.108836 0.57154095 -0.64060456 -0.79147077 1.1863945 -1.2128402 -3.4741752 2.1215563 -1.9717848 -1.7170448 -1.3190988 -1.9511055 -1.9337851 -0.3016212 0.23167276 1.0329804 -0.8894997 -1.940812 -0.49452147 -0.5056739 0.22499405 2.3009284 2.2403457 1.0005143 -0.7159128 1.6951303 0.40575552 1.9218998 -1.0426878 -0.38603878 0.32390866 0.053695634 -1.9156675 0.0022726953 -0.29416317 -0.14270252 -1.4350324 0.936846 1.893379 0.45410186 0.39520964 1.3872601 0.86497384 1.4378508 -0.16803066 0.8788983 0.28106886 -1.0546511 -0.24415049 -1.3138976 0.77798444 3.6372335 -1.5125272 1.8028922 1.6304011 0.32196665 0.78046256 -0.22442725 1.6622307 1.7443054 -1.6388476 -0.3895864 -0.93085307 -0.29244334 -1.9676319 1.382829 0.79179794 2.772263 -2.1163402 -0.9512608 0.4170328 2.436544 1.1729705 -1.5857687 -1.4794974 0.5283941 1.7305896 0.023300964 -1.2176021 0.37162825 -0.11513015 1.744923 -0.4988668 0.53169763 0.27754745 -1.3150376 -1.381322 0.1905338 1.9709464 -0.19115777 -1.1684461 -1.1242962 -0.8601645 -0.28999877 -0.64572793 0.19875693 -0.35433656 -0.039343756 -0.33839682 -1.4423101 -2.0688982 -0.13109124 -0.97559726 -0.45202062 -0.22115147 0.52089345 1.3448532 1.7320298 -0.17599177 0.06540838 -1.2650999 -0.62561315 0.06352458 -1.1053581 1.3492799 1.5284789 -1.1367717 -0.91908693 1.65866 -0.9599623 -2.1279318 0.74052745 1.7945044 -0.6848404 -0.4569957 -0.22196962 3.9450498 -0.5141246 -0.33563277 -0.08046688 0.5273238 1.5154186 3.3984501 -2.6195245 -1.6479496 2.1040053 -1.7781601 0.72472686 -0.016035259 -0.9438704 -2.515564 1.6235211 1.2091601 0.64741856 1.0490925 2.3597136 1.6829686 -0.7777168 -1.1275156 1.0229387 -0.077370346 -0.9826348 -0.15636477 -1.5091269 2.7993615 1.5131363 -0.25544542 0.32271573 -1.187607 0.94583327 0.30470273 -0.44436538 0.2701368 -0.31720066 3.989125 0.9557752 -0.9054879 -1.631828 1.5429127 -0.9850688 -1.7510378 0.07075711 2.7082624 0.72770286 -2.712122 -0.77692914 1.7555608 0.7556525 3.0465717 2.0347261 1.247731 -1.4610344 -0.19069332 1.2929804 2.0895178 0.53243196 1.5345945 -0.46981776 -1.7280566 -0.284871 1.32544 0.5471324 -0.79716855 -1.1337932 0.86357987 -1.124766 1.4478931 0.6990242 0.6706604 1.1956781 0.15194485 -0.41363508 2.0725174 -0.24196503 -1.1670697 -0.8463402 2.3755953 0.46957794 -0.18510324 1.6345627 -1.1641762 1.9868761 -4.4222145 1.0295906 -1.9117962 0.43057105 -1.6349567 1.2955573 0.1362535 1.4245815 0.084052354 -1.2836713 0.7153677 0.04668557 1.3183542 -0.4313564 -0.57620907 -1.2117403 0.20372105 -0.18752861 0.8113028 -0.5093536 -0.3809281 -1.1905948 -0.5697795 -0.9481343 -1.5579506 0.40069252 1.5521337 1.1774848 -0.2727801 1.051253 0.5579487 0.37730026 2.0319557 -1.8511263 -0.073424555 -0.17336044 -0.15819573 -0.7623115 -1.1197697 -1.5517634 -0.7059125 0.18513769 2.6019394 -0.010323908 1.598713 -0.45218158 -2.1593928 0.19617324 0.47974825 1.362626 0.93069786 -0.97416604 0.42489284 1.2493881 0.17848122 -2.0882752 -3.0813198 -0.98275554 -0.85878456 0.8088813 1.6109486 -1.4671694 -0.5641896 -0.016085654 1.0430524 0.42222413 2.4531186 -1.3746613 1.9956021 -0.49895948 -0.29706705 -1.0272336 0.4011413 0.26831782 0.48156935 1.0445658	L-vinylglycine is a non-proteinogenic L-alpha-amino acid with a structure in which a vinyl group is bonded to the alpha-carbon of glycine. It has a role as an EC 4.4.1.14 (1-aminocyclopropane-1-carboxylate synthase) inhibitor. It is a glycine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-vinylglycine zwitterion.
38854	-0.49963924 5.4491954 -3.1734312 -2.745101 -0.21243484 -2.4449205 -6.4731917 3.1239557 -1.4461501 2.034001 3.448297 -4.576884 0.7961351 8.359891 1.8265436 -3.1905453 2.2866325 0.63792175 -6.9040046 3.1770835 -2.686396 0.28191343 -1.1386157 -2.801034 -1.4258223 -1.8654658 -1.3364925 3.6626308 -1.977696 -3.7459931 -0.73143464 1.2088274 2.069716 3.7945747 0.8478616 3.699189 1.783664 0.37458554 0.2786277 -0.81389326 -0.543476 2.5187016 1.8405827 -1.2532867 -3.0777779 -0.61738795 5.991634 -2.851001 0.13721645 0.06642153 4.640896 -0.48643816 1.645733 2.5507438 -2.4742036 -0.631819 -0.9653854 -4.279288 -4.2679462 -1.0354456 -0.030614443 -1.0486033 -0.36258155 1.4451886 -1.8994374 0.8457647 -1.5352381 1.8256099 -2.5444632 3.8357186 0.4479114 0.8414041 -2.675772 -1.0755527 -1.8251202 -0.015652142 -2.2242913 4.159572 5.2181034 5.2502594 1.0800884 -2.4460168 2.987104 2.1751018 -2.694301 0.09377144 2.3683853 -0.9007813 5.5596247 -3.984899 -3.6142051 -4.7574043 0.37878814 -0.39953423 -0.48381644 1.9772178 0.09543313 -0.20187351 -3.0925555 1.5129031 -2.2935243 -3.344364 -3.3005564 -0.8729657 2.7825744 0.08788611 1.3941886 -1.6562579 -0.26713565 1.5517597 -1.8977929 -2.028932 -3.225288 -4.0019245 5.2526836 -3.1736646 2.1341605 1.3571848 2.0347884 4.567185 1.0417439 -1.4781549 -5.0934443 -0.6821253 5.4231434 -3.213463 5.0148034 2.7378094 0.5680037 0.85616153 4.038025 0.68174857 -5.8787203 1.1397264 6.3215523 1.5506248 -0.43408418 -2.7543688 1.431251 5.154624 -0.60215 -0.71110153 -1.5490872 3.3006554 6.649532 -3.1653957 -2.714783 2.8370419 -4.9409127 0.26763517 7.065791 -3.572716 -9.004627 1.2631184 -2.2150483 -1.5462807 1.6220014 0.9773086 0.30939668 -6.331227 -0.2112007 -0.5047855 -5.723803 -1.1610507 2.7179244 -4.1032047 7.7395372 2.6253183 -0.5337179 -2.0523484 -0.6227543 -3.045702 6.2077746 -1.0220515 2.8532107 -2.6018877 2.852914 0.3929519 -1.989165 1.5848678 4.722026 -0.7345769 -2.1413043 -1.528687 2.6660051 0.2003245 -4.3299785 3.8387008 -1.2285912 -0.45168 6.3530383 -1.4778905 -0.6244908 -3.2220902 -3.1342154 -1.232758 -0.45722574 -1.708001 -0.016237464 -0.5984469 2.1918504 -6.6316304 -0.12650529 1.1823862 -0.29579675 3.3469825 1.3934157 -2.8040705 6.411598 2.2288322 0.5761612 7.042894 2.922952 5.767816 3.4558704 2.293372 -0.1574917 4.1549945 -2.3487022 -1.6840215 0.9581218 -9.626813 -4.1782794 -2.0638738 -6.115274 -0.57582426 6.4665565 -5.3727098 1.4351908 -3.8275568 -0.1480252 6.4547167 2.4505482 -2.0234904 -1.1250974 1.0356089 -1.4228231 0.2976057 3.0417752 -0.53927004 -0.26740813 -5.6040273 -4.7605586 -0.037602603 -0.9249997 -2.0356302 4.645204 0.5275879 -2.8888268 0.647345 1.5912431 3.5238206 4.3505664 -1.4974856 -3.5132282 0.6712226 3.3396087 -3.5383973 0.7912618 -5.350353 -0.47848552 -1.8325809 -5.8254 4.1437774 -4.705142 -0.66613686 -1.9857702 1.5340301 -0.23091044 4.2713094 1.9151063 -0.25104105 1.8049433 6.08481 7.7528405 -4.390767 3.300484 2.2320576 -0.66995597 -1.8135948 -4.1194124 -4.8416533 -2.42908 5.2486687 2.1850977 -2.1626832 2.4362104 -0.12721917 2.2557573 -0.993381 1.5882207 1.1891298 4.3951774 -2.4926574 1.6924989 -3.228628 1.5121366 3.2781253 -1.0880585 1.8591334	Metamitron is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methyl group at position 3 and a phenyl group at position 6. It has a role as an environmental contaminant, a xenobiotic and a herbicide.
5283191	4.3418636 9.795072 0.69642216 -5.679223 -3.077646 -6.09054 -6.8973327 1.2984188 -10.853519 7.7260265 12.597887 -6.386805 4.988402 3.7422857 2.9454982 -4.0325303 6.3980975 5.5279274 -13.527934 4.2961917 -1.4151683 -2.8627717 0.21238312 -8.320116 -6.626443 4.9142976 4.19772 11.784293 -5.128087 -6.5890913 -0.43209907 -4.950906 -4.289079 4.915186 14.151076 8.02858 0.5415604 6.9893994 -0.016687065 5.103395 2.1040196 -7.035587 -1.5013652 -0.48858434 -8.1412325 3.7474718 -0.19145906 1.5971555 -3.2252922 3.211025 8.021123 6.299233 6.3174057 5.96854 1.3341143 -4.4342775 -2.7563164 1.8007667 1.291296 -5.2990975 1.0401258 -8.907679 -0.87238306 10.693836 2.1353521 0.6923331 3.3360915 0.10788685 4.813794 -10.263592 6.1543446 -1.0191692 -4.877386 0.54259133 -0.97965646 3.2174726 -4.645773 8.187727 4.3638115 3.2039907 -3.4566512 1.2888587 2.9072583 11.082052 2.112527 -1.7864048 -3.2599487 -1.6121978 10.258084 -7.4987006 2.9988403 2.2973595 8.152198 -2.473216 -2.161861 1.0764166 -1.6338713 0.91099185 -0.38546938 2.9534237 4.500665 -0.27855015 -6.1120405 -2.1257133 -6.0536604 5.870801 -2.7009168 2.2032094 4.0991583 6.070054 -5.02066 -0.40679023 -11.592525 -6.0863547 -1.5897644 1.7070056 -8.479744 8.533886 5.6832085 9.395375 12.435073 -0.14665562 4.3337135 2.0076694 9.487106 -17.438675 9.451687 12.890856 -6.173074 9.28579 9.38298 -6.071795 -4.5764194 1.775306 8.248036 -5.7921643 2.8436244 -0.09733535 11.954267 4.137265 -1.9366269 0.34846008 3.6460712 5.3492036 8.400451 -14.8397455 -4.001046 8.351712 -7.2387295 -1.8936261 -2.0486605 -3.2948737 -11.000871 3.3815632 -0.65691006 -0.16379867 -0.99744797 8.945268 13.5198 -3.069977 -10.460951 7.387937 0.2930348 -4.6972795 9.161258 1.0583165 2.8774781 9.844167 -2.535356 4.773309 -1.3127105 8.538805 -0.5126572 3.5699308 -1.4994719 3.4541698 12.067026 3.3079848 -5.4376545 -4.275367 1.3655016 2.3249285 -6.9098134 -0.59593076 7.1428375 2.7585642 -5.3460946 -2.415064 3.9328544 6.6465673 2.8576941 10.426811 1.9810367 -3.335641 4.3742137 6.701063 7.7706885 2.9987512 6.3918405 2.377251 1.8695447 2.6820745 1.3628664 -1.0425684 3.4583356 -4.53558 1.1858475 -6.647794 4.702057 -3.2923536 -1.717753 3.8598037 7.967919 -8.500545 5.2172246 -3.8972316 1.6838577 -7.6639643 5.741773 -4.2001457 -3.2688196 9.497829 -5.4043045 4.1057215 -14.747776 4.970876 -8.616857 -0.46992058 -4.206343 5.836977 5.2881684 1.7879653 0.6609735 -5.015837 3.7654161 -1.4700468 7.6051593 -3.968011 -8.282895 -8.757447 -3.9551396 -1.684064 1.6605582 -3.720461 0.16981445 5.2118635 -3.8654344 0.063777804 -4.7471323 11.021544 8.987536 2.5076172 -0.8915874 2.6233206 3.8826203 -6.4471602 10.446476 -0.8563721 -9.440522 -5.7000456 5.423898 -5.307178 -4.8986745 -4.2650666 1.2644002 3.42565 9.458508 -3.4199853 8.300835 -2.5904112 -4.714617 -1.9522387 -0.47749293 2.0153708 -1.3117318 12.358149 -0.6200186 3.238464 7.153725 -4.9656587 -8.045443 7.8333306 -2.927764 3.6460204 7.268395 7.2138596 0.5391255 -3.5005538 7.762024 7.6922035 4.7937384 1.2943394 4.730264 -2.0112057 2.5725982 -0.51580584 1.1822647 2.0350711 1.9488231 1.3914523	12(S)-HEPE is a 12-HEPE that consists of (5Z,8Z,10E,14Z,17Z)-icosapentaenoic acid in which the 12-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite, a mouse metabolite and a rat metabolite.
91859292	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442669 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.91398644 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9038001 -4.4111433 1.8847693 -0.84871715 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.433279 2.3817835 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.99568 -2.291647 7.808334 -0.5915654 11.877016 1.086219 -3.6905894 7.6389885 -2.764855 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365626 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.0433582 8.8116045 3.7954543 -0.40315825 2.1368504 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386452 6.5798945 14.350768 -4.230173 -13.26875 1.8997383 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.460676 1.2909334 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089668 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520626 -1.2114961 4.9758477 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.29790717 -2.496877 0.65587986 0.19600436 6.1438656 2.0800617 -1.5055802 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560911 3.137231 -5.600255 -1.9175832 -2.312533 0.459315 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587903 8.599747 -0.44456905 -10.286951 -4.891045 -3.9692929 -1.9511873 -1.9634633 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.3125715 4.022767 -6.888741 -3.7220259 1.6996773 -0.09850147 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545534 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.225335 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Alpha-L-Fucp-(1->3)-beta-D-Glcp is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucopyranoside. It derives from an alpha-L-fucose and a beta-D-glucose.
8163	0.7788309 1.0576874 0.48340338 -3.2376091 0.14887463 -1.5787945 -1.1055361 2.6695037 -2.723689 2.157481 2.7483845 -3.9393702 0.8810795 -1.8726201 -0.88260424 -2.6190474 -0.13689397 1.4732811 -4.30691 -1.0073414 -2.0977056 -2.407053 0.12857105 -5.8494225 -0.6966927 2.6561606 0.5527786 4.19284 -2.7164204 -3.194919 0.23061329 -2.666084 -0.31794792 2.7192998 2.4119465 2.8011494 -2.2712476 6.2093334 -0.31458884 3.7942767 -0.62447464 -3.1954203 0.12549013 -1.6058205 -4.641874 0.030524246 -1.0119354 1.5266386 0.2159321 3.3448784 3.259279 1.2719331 2.6514282 3.3582265 2.1866274 -2.709434 1.0154405 -1.5315225 0.41909376 -1.5157275 -0.8200147 -4.939998 0.91128147 5.77395 1.7565746 0.72990286 0.12116582 -1.1208133 1.6998575 -0.14699939 0.30392736 -0.46060318 -3.150405 2.2680717 -1.1054534 -0.17821544 -0.78851336 2.3186033 0.8304951 0.37971592 -3.3788 -0.8885656 -0.077970795 3.4725547 1.633645 -0.51762784 1.444438 0.9474021 5.199299 -2.373739 0.884761 3.6980119 2.4126403 0.331266 0.1261485 -0.15811391 1.3467147 -0.056882925 2.4755569 2.5458407 2.2583754 1.4330984 -2.386342 -0.48807007 -4.2425447 2.664518 0.5334452 0.24693492 1.4461602 4.19527 -1.962975 2.2863443 -4.3468437 -0.8406793 0.20002525 -0.36541715 -0.014616102 2.3660357 2.4986 4.3898883 4.432691 1.8282781 -2.1167073 -0.5080099 1.2297423 -6.2498846 3.5611954 4.50218 1.1793945 3.2105725 5.658916 -2.6794455 -3.20787 2.7095315 3.0838504 -0.7065312 1.7330118 1.8556323 7.3621197 0.87349045 -3.4454243 0.44828427 -0.92488354 2.7458832 5.027117 -7.8503475 -2.355328 4.4811563 -3.7747564 1.1363034 0.55342466 -0.19886638 -4.2423964 1.8804045 -1.889539 0.90333766 2.877916 4.720398 6.8356805 -0.92227435 -5.4515533 1.1117808 -2.5012074 -4.133986 3.1221743 0.12018215 2.5961165 4.946234 -3.0431414 3.4241593 2.164741 4.8349085 -0.5920804 1.448262 -1.4878695 -0.61476064 6.5756006 3.515808 -5.5896225 -6.2558475 0.99890435 0.5502252 -2.7603612 1.1410037 3.4039514 2.057312 -2.1855671 1.08444 1.8103085 3.8710673 1.1730195 6.1157565 -0.7536254 -0.4152684 -0.20828389 0.11409054 1.0204169 3.2904332 2.3355176 1.1480501 -3.3522394 -0.9045497 1.4271183 2.3163536 -0.096478775 -3.31462 0.7304524 0.31219333 0.09080177 0.8255591 -2.1061568 -0.4219226 2.6112049 -4.387774 0.9116424 -0.29891866 -3.248506 -1.2162138 3.6773994 -1.1027857 -1.5306526 3.8507066 -3.2028267 2.451168 -8.2141695 1.7991097 -1.9387139 0.7433711 -3.2740226 3.058501 0.31153458 0.8654476 -3.0987942 -2.888958 0.6455505 1.0150706 4.6193557 -0.2166997 -2.0349324 0.15291733 -0.2915815 -0.3124679 1.7623491 -0.9999759 1.0028262 0.87594414 1.7106456 -0.7255842 -2.338549 2.96609 2.8071618 -0.45162857 -0.76388454 0.73434246 0.39012045 -1.4336793 2.7694066 -2.6388626 -2.9171267 -2.474354 0.90997285 -3.216062 -0.74353325 -2.1139207 2.378792 0.863994 0.22911689 -2.8399134 3.692312 -1.5222626 -2.4926867 -2.3196976 1.5130342 2.1995676 0.004063621 3.897344 -2.2097085 -1.4119438 3.176805 -1.8058207 -3.888553 0.39735684 -1.2406675 -1.1344516 3.8205447 1.3925246 1.1628133 -0.5872972 3.4101398 2.5758882 4.852677 1.4831686 2.9286585 -0.3522073 1.371634 -4.4285364 2.756257 0.04746174 1.9886183 2.8096025	Undecan-2-one is a dialkyl ketone with methyl and nonyl as the two alkyl groups. It has a role as a rodenticide and a plant metabolite. It is a dialkyl ketone and a methyl ketone.
49852313	4.216873 7.9075546 3.6551003 -0.5083254 0.49798 -11.735606 0.55919695 4.617421 5.7943525 3.6614978 4.320106 -3.6214833 -4.822629 4.2047358 1.5523338 -4.153435 1.0314809 -1.6996906 -11.373958 5.8563185 -6.997176 -8.516317 -8.287147 -2.414448 -7.959853 1.8288109 -0.10744396 3.2085452 -1.6320841 -3.9525473 -1.7038964 -1.116968 1.3166091 4.2839885 9.646612 1.3987018 0.47573566 5.773067 -0.71099794 -0.36888754 -7.8584504 2.0118067 -1.721311 -2.237095 -3.6467762 3.2127204 3.1746502 -0.11106028 -2.441175 3.64961 8.954944 -3.0443134 5.985539 2.0958962 9.003052 -1.8580599 -1.124816 0.4224326 -5.943869 -2.3679628 3.847501 -4.1894803 0.84176916 3.8771017 0.3337627 1.3320119 2.4382837 0.9374783 2.3393126 -4.331824 0.6479322 3.5631623 -6.718987 2.120349 0.12604871 -1.0640461 -9.709155 4.324681 -0.23838736 0.82282555 -2.5829313 -6.094485 -2.875546 -1.9257195 -0.118205875 -0.524353 7.9461913 3.7074327 4.280469 -0.77164125 -1.5193342 0.15695758 1.1075795 -1.134061 -4.0522294 0.2650999 9.395605 -0.10742088 3.053503 -1.0273652 6.24877 2.3760817 -6.538859 -1.4791349 -0.8955648 -0.77863115 0.7256048 -1.9782233 4.529444 4.259362 -6.455142 -0.24405731 1.0231378 0.36609024 9.649174 -0.49822584 -1.9856681 -2.6131878 6.411941 2.304346 8.5883255 -0.37027717 -12.272134 -0.34663624 2.9874735 -9.760823 8.895872 6.329798 -2.728153 5.6842337 1.7676466 1.6417322 -6.313861 6.8745303 10.810462 2.5632117 8.38428 -1.6100029 7.8314795 5.813584 -0.7178268 -0.2804388 -0.34554815 3.455315 11.250711 -5.122211 -1.0121644 10.845414 -5.5964594 1.8160244 6.377093 2.8225605 -7.958609 -2.8910031 0.46519855 4.577489 8.240172 7.0901947 8.215972 -1.7009016 -6.603993 3.2220929 -6.639832 -1.53421 3.1232622 -4.6573806 11.927403 2.6042738 -8.417454 0.13448802 5.957374 7.4485908 4.606121 -3.0087516 -1.7624795 -1.2096108 8.261679 5.0292797 5.76903 -0.75654227 -4.6437635 2.4796247 -4.9074492 -2.1951668 0.05177094 -2.2866037 2.801497 -3.3693943 1.9854089 -0.50480324 2.6011624 6.5408087 1.794133 2.405551 -3.6415317 2.2612708 2.4071183 -0.6667646 -4.1378694 -0.1260613 -5.4199653 -2.727251 5.3201756 8.1846285 4.20745 2.3170576 -0.69354683 1.8139936 3.9143095 7.4026895 0.3714108 -1.8691607 -4.4639783 -0.7835609 -3.8883765 1.4036131 0.19249308 2.2615757 6.6030765 -0.6643047 -3.5403018 -3.34813 -1.3992281 4.333104 -2.1217248 -7.344615 -2.6635015 -0.70668024 0.6957834 -0.36625955 -1.1383016 4.240225 1.0090674 1.2304218 -0.29512694 -1.0452952 8.0427265 -3.4470632 -3.3997817 -2.6578267 0.8841767 -0.74805295 -0.7535707 -2.952008 7.525324 0.8577354 -0.23194784 -0.865168 1.697603 -1.2129076 2.0958917 0.6561785 -0.7408685 0.87857497 2.317033 5.044863 -0.91047335 -7.9322186 -2.419602 0.52220243 -1.5926678 -0.8090932 2.6206527 -1.0948558 3.3766541 -2.7932732 1.3682977 0.32678005 3.3700912 -1.4661334 0.6662788 3.481259 4.820471 -3.9119225 8.798588 6.8372188 1.367753 -8.334783 1.925608 3.9549117 4.708498 -5.0841327 -4.0459867 -1.0401686 4.2631283 -5.935702 -0.30037755 -4.3374634 3.1680043 0.24835782 4.3649993 -0.82107604 5.8502693 -2.2703805 2.8331187 -4.278792 -4.3320003 1.8817127 4.1790605 4.219153	D-ribose 1,5-bisphosphate(4-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-ribose 1,5-diphosphate; major species at pH 7.3. It is a conjugate base of a D-ribose 1,5-bisphosphate.
49792029	3.9633844 20.582678 7.88603 -16.414698 4.7000294 -33.109116 -3.704702 12.760407 -0.7817485 9.329965 12.525956 -26.480183 -8.369723 2.9148252 -0.04032235 -8.394703 -0.9898937 3.0184572 -43.83763 10.869955 -21.979868 -23.589735 -9.6842575 -32.83592 -16.274231 21.29055 4.6004963 21.782238 -10.971818 -17.748041 4.709956 -11.273173 0.08456215 21.89365 31.20243 13.523348 -14.931152 37.75757 -6.6906834 16.38495 -18.208767 -17.010704 -6.104323 -5.290227 -25.614904 0.9891614 -5.886683 14.190082 -3.5728354 33.386242 24.02716 6.4071784 20.081043 12.346568 26.744604 -14.880372 2.860847 7.9013376 -3.9099677 -9.608554 -0.046440993 -32.4579 8.834336 33.618958 6.552675 0.9574746 2.9975204 1.0650172 2.1619418 -9.746434 0.12939596 2.5614922 -19.549534 17.884668 -5.109226 -2.6796744 -17.42934 21.458633 2.0469584 6.539393 -23.27832 -13.1712475 -2.3050926 17.201887 8.613256 -5.789876 20.188828 10.941403 34.071033 -13.812127 4.280492 8.203784 10.53753 -0.68364584 2.4600365 -2.11007 11.48076 2.5825047 10.434766 14.587473 22.303757 12.225015 -24.058807 -4.7935896 -7.2855697 9.81953 0.802363 11.019585 8.97815 22.82268 -18.3559 13.315732 -13.212864 -4.508966 18.496431 -12.251065 -8.614996 13.476005 23.930407 27.303856 32.732838 12.725627 -32.237465 -3.5608132 12.329778 -44.869835 29.550167 33.101547 -10.473343 19.895655 25.098993 -7.5357604 -19.771324 22.627663 36.392624 -4.3339105 14.557956 1.293348 42.807255 7.660832 -21.57584 1.4784245 5.3429027 14.620014 44.77668 -38.011105 -16.836922 36.543945 -28.040674 5.474807 17.59871 3.6407845 -25.53368 10.338394 -10.709911 14.208975 31.271355 31.625233 46.836285 -6.142324 -34.669727 5.8389497 -21.50488 -16.66059 20.846058 0.8602731 41.45291 22.007877 -17.723234 14.93615 14.892422 32.159775 4.9971685 -2.9960365 -9.217516 -0.2385707 42.303925 24.496416 -29.440123 -31.781103 -8.495863 3.6638503 -20.45115 4.6936617 17.665508 5.592767 2.629585 -7.457217 16.669481 18.567892 11.577452 32.870052 -3.688299 1.4233415 0.14698046 11.835697 3.2601237 15.537052 9.201404 2.6010122 -12.998575 -2.1501334 14.468738 18.166756 12.235689 -15.908476 -1.6552923 2.515957 3.5678346 10.196657 -1.6519172 -4.6267333 3.1733456 -18.214893 -6.2182307 7.993965 -18.870083 0.41768622 25.180918 -15.384939 -10.75877 7.1743736 -8.447369 18.152168 -41.09649 -6.831602 -20.295437 3.1638145 -11.067189 21.411638 0.6070738 7.682033 -11.391875 -4.976263 0.8442652 -2.1516757 33.513683 0.6790287 -20.370228 -2.6456556 -5.194379 -9.110704 6.877601 -7.515176 20.82679 10.160917 2.8218277 -13.550208 -9.863833 13.738005 16.4586 1.5735018 -7.1961703 14.392674 8.6285 2.1948552 10.973306 -29.900198 -19.728516 -1.0696726 -1.9227688 -16.640898 0.8535147 -9.741142 14.683814 -2.7490227 9.853484 -9.937685 25.796843 -10.537068 -7.989857 -7.2089725 -0.508185 1.5721202 20.101597 37.78383 -11.400536 -19.166529 20.965923 -2.6307764 -6.614253 -7.3829474 -5.9861894 -3.9215574 30.72033 -0.39098397 -3.0627902 -4.639516 23.883905 14.283933 20.176208 -1.6002188 30.391108 -6.5500746 8.546722 -30.282812 6.3612714 -3.1410575 18.564547 15.0471325	Man-beta1-2-Ins-1-P-Cer(t20:0/2,3-OH-26:0) is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain-base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t18:0/2,3-OH-26:0).
6451164	0.39113894 8.188971 -5.1113577 -5.6701684 2.2483652 -3.8926191 -12.214285 3.528884 -3.2501376 4.128379 10.402469 -8.07997 5.1949453 10.160102 4.1159353 -4.7977047 6.3544374 1.7656487 -15.736897 5.996773 -2.3115351 -1.6843519 -1.6993657 -7.80806 -2.3525434 -0.2911378 0.9089368 9.926716 -3.4727924 -9.213386 2.1554165 0.9935193 3.6898293 7.72284 4.432429 5.8943605 4.888611 4.4531612 3.4365005 -4.113877 -0.63532203 2.602298 1.1395171 -7.5736046 -3.0020242 -3.8139503 10.674142 -5.75512 -0.8607882 3.3868263 9.94607 1.4869697 4.3495893 6.5150256 -3.2360954 -2.09622 -2.4144197 -3.6849437 -4.103063 -2.475467 -0.21770453 0.6382843 -0.08805488 2.6000695 -2.7763615 2.7654853 0.16033581 1.0325402 -2.2656531 3.1734152 3.07588 2.8697922 -6.241591 -1.4622365 -8.142612 3.3206081 -7.0837955 5.3031116 11.290623 11.550882 2.600638 -3.1462574 2.0221055 6.841342 -5.1279206 -1.6833495 0.005420625 -3.583165 9.836773 -3.9591975 -5.7056236 -9.964126 -1.6942897 1.5093385 3.2473278 1.7523569 3.6078825 -0.45775807 -7.706387 4.6240497 -0.13979316 -5.9932923 -5.9799466 -0.5137793 1.7913923 1.9955652 2.0675385 -5.742489 1.449434 5.3988714 -6.395386 -2.3913555 -4.834027 -7.61348 7.0873046 -4.691502 4.725751 5.9339867 0.9972094 9.402516 5.5202575 -6.7593446 -3.5648801 -2.667026 12.618074 -8.133301 11.812299 4.564284 -1.2441057 4.87469 6.184878 -1.2636652 -10.302647 1.8069975 9.086621 1.7312812 -3.0866919 -7.7949038 4.6291323 9.96661 -1.0480639 -1.1738874 2.2362876 3.3694572 9.572819 -10.939551 -8.348338 5.6834984 -12.1514435 -0.027855262 8.930031 -5.695744 -12.30213 4.141245 -0.28342772 -2.25072 0.72068983 2.5206783 -0.5744411 -7.558892 0.91813064 -1.9000325 -6.684933 -0.7744318 8.331084 -5.246471 9.802712 7.1140594 -1.0957055 -5.0020866 -3.0884697 -2.6201928 10.111844 -5.7559447 4.856289 -5.76693 6.126664 -1.9343846 -6.551485 0.6180922 8.055359 0.18088076 -0.7697418 -2.512988 4.65395 1.7527417 -9.298769 3.1091948 -2.247086 -0.2356273 13.187262 -2.9410386 -4.157881 -3.6875374 -3.6042247 -3.2350688 -0.45725027 -2.1888573 4.678158 -2.7764237 5.809039 -9.711721 2.4254086 1.2110881 -1.202334 2.389991 -2.0814123 -4.630015 9.993696 1.588331 -3.5227325 14.566734 5.380502 5.070631 7.832644 4.8041387 -2.3583043 8.332261 -0.49435464 -1.5828009 5.257738 -11.743544 -10.993885 -4.31784 -6.776051 3.875353 8.87059 -7.309844 4.121695 -2.0419366 -1.4276781 15.196663 1.5401423 -5.4177 -4.376067 1.4510815 -3.678522 1.8314044 2.4930718 -0.89419365 4.2474637 -9.802595 -3.063981 -1.2182103 -1.729433 -0.7275672 6.015281 -0.67857313 -6.9283915 5.1379094 0.26524734 7.825824 12.324509 -0.29710236 -6.396 -0.10018718 6.410148 -5.951519 2.1737828 -9.990422 -2.6505249 -1.8757237 -8.256986 3.6115446 -8.50482 0.1351838 1.7480214 3.3516397 1.2633499 3.1101785 2.9433036 -1.5868593 2.8693988 12.621107 13.32252 -8.864758 6.18624 12.092009 2.5827718 -0.09531608 -10.875235 -9.957293 -7.8578405 9.240244 5.468774 -2.3204217 2.568589 -2.2612224 4.7824426 -1.2768557 2.7206786 2.73735 8.708738 -3.9355433 1.3441713 -7.703296 0.49382088 6.1991305 0.62445056 4.318703	Rilpivirine is an aminopyrimidine that is pyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 4-cyanophenyl and 4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl groups respectively. Used for treatment of HIV. It has a role as a HIV-1 reverse transcriptase inhibitor and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is a nitrile and an aminopyrimidine. It is a conjugate base of a rilpivirine(1+).
5283136	4.625598 10.0478325 0.67650807 -7.9995785 -1.8610532 -9.8565855 -6.195413 4.515221 -11.106515 6.9637713 12.367104 -10.62457 5.587604 2.1149926 0.89498305 -6.7237253 3.7156787 4.251256 -16.86248 5.8625593 -4.976417 -6.429367 -2.9101117 -11.774553 -5.961187 5.865302 5.5057154 11.38165 -6.9603186 -9.972483 -1.4666536 -4.795714 -2.343138 8.665217 13.583263 9.385968 -1.9677224 8.449138 1.2941526 7.4861827 -0.058356687 -6.8515606 -0.34860468 0.13179809 -11.004659 4.9540377 -0.7603402 2.123993 -4.759168 3.528707 9.232639 6.299044 4.3418293 7.3042173 1.8861853 -4.057028 -0.40058905 0.98931044 1.9870996 -6.589788 -0.795286 -10.877958 2.0491366 13.793684 -0.3197884 3.1768873 3.7190602 0.79612094 2.9504259 -6.871418 7.426182 1.8209879 -7.5463157 0.6333529 -4.0195336 2.1110814 -6.038742 6.95933 2.1244428 5.9821043 -7.1288466 0.03596185 1.6460348 12.444102 2.875729 -3.5584333 -3.0247564 1.1062582 10.945888 -4.7333117 2.3789127 3.0971386 6.466584 0.76733166 -1.70333 2.0878594 -1.3544072 -0.8545923 -2.1359253 3.870795 6.167043 2.72008 -6.3082247 -3.5824394 -6.1310544 4.4092607 -3.1159286 3.987877 2.2416203 6.495783 -4.8217797 -1.921802 -12.729344 -5.528476 -2.2971752 -0.5425206 -6.045027 8.545532 6.8843145 11.700817 11.119347 0.78782594 0.23880312 1.1221019 7.1364646 -15.959275 11.707665 13.031073 -4.762875 6.062563 11.605628 -3.576238 -5.6935463 4.609199 9.69253 -6.618029 0.2910395 1.0494916 16.486757 2.9600272 -2.709263 1.125697 4.982188 7.457078 12.782235 -17.1629 -6.205869 10.174626 -7.545246 -0.5696841 -0.8740494 -2.4609928 -11.237659 4.71725 0.5761795 -0.60549015 1.5660579 10.476712 14.10121 -2.9792838 -12.273031 7.1825247 -0.92760164 -6.959737 8.032449 -2.4111354 8.569189 11.193472 -3.272021 4.9067254 -2.1161578 10.490584 -0.12729245 2.475011 -3.2386866 2.581777 17.850029 5.2426443 -8.824142 -9.700257 4.3021984 -0.20865417 -9.778122 0.18879282 8.735365 6.043314 -6.634639 -2.6849859 5.075263 7.23721 6.349134 13.2566 2.0863855 -6.5319366 2.409427 6.4130163 6.946065 3.8673403 7.4368534 -0.016179599 -1.1737835 1.7066139 1.9610366 0.51132894 2.4788878 -5.1999807 2.3072975 -5.38706 6.260921 -2.0696688 -0.45129997 4.03341 6.84817 -6.3735657 6.236045 -2.119906 -2.7982159 -5.705133 8.569314 -3.2725463 -3.6896777 10.132852 -6.1887555 5.399171 -18.43797 4.7834024 -9.057758 0.07431553 -6.517954 8.0924 3.8707488 4.9346395 -2.3245802 -5.467864 3.9255934 -1.7968447 7.2064095 -4.0220513 -7.318654 -8.696651 -3.1151526 -2.1100836 1.5346916 -4.561324 1.110763 3.7918456 -2.709979 -2.2588382 -6.9191413 9.1671295 9.937882 3.1900089 -0.68554217 3.6689 1.708849 -5.370133 11.621544 -3.7813985 -8.130159 -4.706536 5.0182333 -8.405006 -4.0826783 -4.1511292 3.2444334 3.8582537 12.121904 -2.2644665 10.954933 -3.6276376 -4.9779553 -2.5993967 1.8320487 3.9685252 2.9267464 11.273838 -1.3825129 2.2610662 5.1288133 -5.5212636 -9.501313 5.51589 -3.1841512 3.0319552 10.20571 5.812449 0.75226665 -0.88724864 9.495553 6.824298 10.865397 1.7013936 5.6419773 -3.473617 1.2097899 -4.69008 1.2095528 3.0417702 5.6373715 3.4214149	11-trans-LTE4 is a leukotriene that is the 11-trans-isomer of leukotriene E4. It has a role as a metabolite. It derives from an icosa-7,9,11,14-tetraenoic acid.
23615403	2.2353292 7.0701747 2.8261752 -2.5936089 -1.8650502 -7.63718 -1.6661363 3.065057 0.23486039 2.7459905 5.425591 -4.2210393 -1.3684028 0.6020738 -0.51881826 -1.7538549 -0.26793784 -0.020177335 -7.495784 2.965362 -5.558282 -5.8236165 -3.9719682 -3.6235924 -4.7166004 1.9069146 1.1472385 3.503485 -2.8978047 -4.419988 -1.2943723 -2.81922 -0.83438325 2.9501483 4.711909 4.308811 -0.68103814 4.516941 -2.3391252 2.703301 -4.07406 -0.35375193 -1.0721993 -2.7288277 -3.1080546 2.8082511 1.9325445 0.9493855 -2.5893831 1.5375844 6.3789797 -0.011596242 2.6651752 2.0837553 4.5145345 -0.99468535 1.0008062 0.44612065 -2.9673564 -2.4390125 0.7513413 -4.1152215 2.6078715 4.0119715 -0.17174354 0.89135396 3.2073371 -0.028112799 1.0060453 0.45906162 1.0921867 4.1371756 -3.573876 0.7474153 -1.9411304 -0.3181196 -4.2891116 1.4297764 0.5829818 1.8651813 -2.414225 -4.202785 -0.80069846 0.103180245 0.7681096 -2.6662169 4.886814 3.9108548 5.3054914 0.12889728 -0.540184 -1.3784394 1.002564 0.26955035 -1.0778482 3.658605 3.8977094 -0.31776643 -0.07947033 0.70975196 4.368714 1.7007335 -3.9135017 -3.5285168 -2.1683 -3.2526755 -2.4287324 1.2813987 1.6193148 3.2591808 -2.745341 -3.5291247 -2.1613457 0.21195455 5.0025697 0.20061225 -2.337943 -0.2512801 2.8945897 2.2901852 4.1301923 0.83560586 -7.9181423 0.029405117 1.3450972 -3.8160682 5.271773 6.71209 -0.47169214 2.9832673 3.1267102 1.7299583 -4.6241627 3.3853931 5.8753066 0.044441186 2.4739215 -0.07690665 8.203346 0.828724 -1.2306567 -0.7059494 -0.8174996 3.76007 6.695133 -7.1585684 -0.08652088 5.4515157 -1.7175517 1.2892792 2.2957697 1.6513829 -6.0924892 -1.262846 1.5724783 2.4445024 5.200985 5.2200847 4.955764 -0.92004204 -4.2242184 1.7666911 -2.9932942 -3.2606838 1.4283048 -2.3240352 6.3649526 0.29629275 -4.6117616 1.9687325 1.5758274 5.1284356 2.6389542 -2.447418 -2.5373778 -0.84209037 7.698088 5.5552015 0.95087504 -4.6110334 -1.5236444 -0.007824823 -4.5332127 0.69465286 1.1004457 -0.41918677 1.2014829 0.114204615 2.8078425 1.7158111 1.818182 6.162597 1.2961198 -0.94700867 -1.3826559 1.4092993 3.3643458 0.9242078 -2.7937665 -1.074736 -3.8603034 -0.0626507 3.8383343 3.7975426 3.251354 0.59079325 -0.024904609 1.6546072 3.475298 3.5830288 1.9986639 -1.482077 -0.9047088 -0.1456725 -1.1026027 0.9223182 -1.7410381 1.4327266 6.234738 -0.37410784 -1.997514 0.23487446 -1.1876614 3.110006 -5.017199 -2.2515843 -1.3324871 1.6595649 -2.9120476 1.5500865 0.27044958 3.1837456 -1.8673172 0.033668377 1.8962278 -2.764218 3.5002341 -2.1037471 -2.2760565 -2.140982 1.0665954 0.061504714 0.44600263 -2.33395 5.96548 -0.050402135 -2.3091552 0.5422082 0.37350985 1.4416915 3.6306994 0.7878038 0.294162 1.3076427 0.32531893 -0.55800927 0.8670805 -3.70737 -0.62141573 1.1137944 1.448337 -2.8639476 1.1463385 -1.4892374 2.1816397 -0.2811748 1.1811929 -0.43923742 3.0753431 -4.4394827 0.88182825 1.7889019 0.22018504 -1.853765 6.904156 5.926045 -0.14977254 -6.14521 0.41530445 1.5554239 1.2793694 -1.0383881 -2.3010886 -0.11789979 5.10185 -2.474078 -0.66203356 -0.3376875 3.1214757 1.02119 4.7716203 -0.126628 4.5319123 -4.2007184 0.44750112 -3.978839 -2.9207075 1.9651016 3.9293795 3.5790424	L-xylulose 5-phosphate(2-) is an organophosphate oxoanion that is the dianion of L-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of a L-xylulose 5-phosphate.
74318	-1.6700559 4.4280205 -1.4566981 -0.8966073 0.9279455 -4.8710055 -4.723283 1.7363385 -3.0051098 1.855401 2.7135575 -2.9305372 0.25456703 4.7014313 3.5041761 -1.0065284 1.4510489 1.2703868 -5.3586397 2.6443462 -2.7906444 -0.34423566 0.1372061 -4.3819494 0.9221697 0.44791076 -1.281237 4.444183 -0.31698805 -3.0456328 -1.1717578 -0.5093347 2.1465158 1.5204828 0.14728864 2.4932091 1.52609 0.85138243 -0.30498564 -0.087787405 -2.6981559 1.6005867 2.5458715 -3.0240185 -0.73124313 -3.2914891 4.784371 -2.3459613 -0.648656 1.7133487 4.6948576 -0.5479987 2.5957103 1.4571168 -1.862698 -0.2605793 -3.1356251 -3.1070812 -3.5679295 0.7089397 -1.1406535 0.8693199 -1.6867739 1.0143151 -1.3067448 1.4767996 -1.5769802 1.3313237 -2.5191064 2.2563605 -0.2823401 2.8626492 -1.0929186 0.5432247 -0.21271557 -1.9578955 -4.0165577 5.1632614 4.2481794 5.0783973 2.3899343 -2.0407715 1.5001572 0.55266386 -2.0974212 -1.6396542 2.2499409 -3.7335823 4.955088 -1.0353589 -0.19285893 -5.568746 -1.2321596 0.5418178 0.7550735 -0.117827125 -0.23312232 0.566196 -4.3962073 -0.9211862 -2.383846 -2.8379617 -3.9843822 -1.2573365 4.571967 0.8927234 -0.36544138 -3.1874058 1.4855881 0.3278959 -1.4279945 -3.510376 -2.0545444 -2.64802 4.8163195 -3.878747 2.74015 1.0407423 1.0819017 3.762451 0.94153666 -0.016725872 -3.560464 -0.46363753 6.941518 -4.737255 2.620819 3.5125668 -0.23065402 0.17722273 2.8270772 0.9416765 -5.055224 0.9762641 5.041459 3.8210926 -2.4081829 -4.7703815 -0.7164223 4.0368977 -2.248068 0.30524898 0.13167298 2.627672 7.235737 -3.7357898 -1.2164154 -0.47489294 -4.696252 1.8509814 8.027679 -4.7947555 -8.93557 1.9285454 -0.88246876 -0.08275354 3.1125903 -0.66931576 0.18871827 -6.600532 -0.8674631 -0.27776545 -3.2519467 -0.77745605 2.953234 -0.29822448 7.5470304 2.3747003 -2.6397257 -3.4725223 -0.98609966 -1.4066455 4.3639784 -0.59524137 2.4351919 -3.64756 2.6715055 0.4474434 -4.257903 0.86270773 5.04421 -0.19356005 -4.7544594 -1.6744133 2.3959053 -0.13894548 -5.4403353 1.7255828 -1.8888392 -0.33392745 4.096953 -2.0886595 -0.36300063 -1.3051827 -4.5503674 -2.3015175 2.9344597 -0.8528081 -0.44320816 0.8040638 2.50423 -7.446539 1.272126 2.1492858 1.3518834 0.79338616 -0.08204673 -2.2230618 4.606588 1.4381181 -0.34960026 6.4609504 1.122165 0.7858583 3.3630946 1.4330188 -1.7188358 1.9159205 -0.26154882 -3.3479738 2.0236974 -7.269459 -3.4211094 -2.3975377 -4.620246 -0.28635582 4.6468496 -1.3585609 1.7185513 -2.606237 2.437499 6.602525 2.910575 -0.9427535 -2.1657763 -0.3830111 -1.883763 0.089244485 0.58194995 -1.5566684 -1.3823036 -4.9254737 -3.6707022 1.0822827 -0.9770452 -2.8134952 3.2041585 -0.7661947 -3.2254887 1.2056301 1.3659449 5.256301 2.1750464 -0.9421968 -1.3294424 0.23806655 3.184962 -3.4973526 -0.26200628 -4.0687656 -1.582695 -1.9593744 -4.604669 2.1694052 -4.9746976 -2.2275019 -1.3808446 1.033346 0.1178943 3.6827602 1.5476475 -1.5939028 0.6497364 6.801447 7.1722903 -2.8679311 2.7945807 4.1406636 0.32189453 -0.88718665 -5.465427 -6.4502716 -2.931216 5.6669507 2.756875 -2.3884313 2.8246539 -1.3268908 4.2717853 0.4350951 -0.2612654 1.4073737 4.974271 -1.037358 1.731966 -2.5451434 2.0220132 -0.53441817 0.66783607 3.730286	Fluoren-9-ol is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by a hydroxy group at position 9 (the non-aromatic carbon). It has a role as an animal metabolite. It is a member of hydroxyfluorenes and a secondary alcohol.
1103	-0.55873555 2.9879036 0.3202452 -2.732914 6.4500046 -2.015054 -2.8419073 4.983361 -3.1804779 3.4247906 1.9743738 -4.0758567 0.033296317 -2.7563639 -1.6607665 -1.9388584 -0.67177105 0.33581522 -6.6932645 0.8671372 -4.4346223 -3.525005 -4.304014 -8.334544 -0.37631285 6.290445 1.5641223 3.8967085 -3.0553277 -3.9656878 0.14933726 -2.7224457 -0.06303376 3.954389 1.7269194 2.878895 -3.343351 8.037885 -1.7624071 4.7445407 -2.541889 -5.3299603 -1.2309686 0.23947015 -6.634409 0.062113263 -0.78428656 1.9699838 -1.1594298 4.9052215 0.4902609 2.0923917 2.038567 2.832862 1.3519149 -4.148258 4.587457 0.44831556 0.2597264 -4.519336 -0.99489075 -1.125873 5.4136295 3.661139 1.8832328 -1.3294725 1.1799979 1.1956133 -1.1799778 0.5949184 0.6487377 0.85707605 -3.2152267 2.5481744 -0.5993947 -0.47100598 -0.5860735 2.498027 2.6401544 2.5809145 -5.3667307 -2.4310932 -2.4397192 4.609277 1.1214137 -0.48269176 0.6738684 1.8296335 8.0167885 -2.7250657 -0.7216517 3.488736 0.7186589 1.5713062 -1.095539 -1.1851882 -0.29883456 -1.5864474 2.2688227 6.203987 1.8785264 4.0715322 -2.2919464 0.4199675 -1.9410158 1.046128 2.0874836 0.7257376 2.71433 6.0475416 -4.714985 0.5878455 -4.7419863 -0.8461681 3.2753854 -2.5856328 -0.20588964 0.48551768 0.017267205 6.392337 4.904962 1.8223426 -5.815016 0.2892939 0.37078345 -6.532166 3.7436423 3.253678 0.92826307 5.8257813 7.283901 -3.97582 -0.605745 3.8639274 3.6600559 -2.028414 -0.5986153 0.903403 8.602467 2.2950916 -2.1428895 -0.45224404 1.8644328 4.6560497 4.7875757 -7.6850204 -4.592208 8.59242 -8.00553 2.018642 3.8567214 1.2578248 0.34824634 2.730712 -4.469705 1.7871932 7.4781137 4.880695 6.7984977 -1.8827152 -4.5644155 -1.0968759 -5.3478155 -4.554851 6.3028984 -1.4045562 3.720128 3.9114976 -2.6361609 1.8244125 0.20666045 2.245047 0.032313645 -1.6070594 0.3061338 -1.9480954 7.654175 4.0064616 -9.872672 -9.169095 3.092248 -0.8924809 -2.009799 -0.59368587 6.237015 4.5882425 1.6368601 -1.4435896 3.027493 3.458075 4.043228 6.0250535 -2.427663 0.049300298 -3.3518677 2.3737056 -0.4341178 3.9870875 3.1576006 -1.2221851 -4.0342717 -4.2446847 3.1921492 3.7352362 -0.029146299 -3.335099 -0.38528913 1.7870815 -0.51069385 1.0093538 -2.0979307 1.1386759 2.3933034 -5.110207 0.86114407 1.1096365 -4.6682105 -1.7903557 1.7026492 -0.41556606 0.18194044 3.1628976 -2.2792811 3.8339033 -8.208368 -1.0422908 -3.5833926 0.74480855 -1.4430313 2.434379 -3.4175744 0.8893025 -4.7318935 -2.3128433 0.87814116 2.546074 5.886555 0.99835086 0.9565389 1.3528144 0.77699476 0.70526004 2.0877802 0.6333101 3.6317782 -0.1437058 2.9784346 -2.1961648 -0.92016655 3.9918652 6.0313354 -0.020027202 0.40583494 1.5835166 -2.0488493 -2.9270763 3.5034456 -6.8931675 -1.6128058 -2.76553 2.8407648 -4.2849975 -1.2729994 -2.3138168 4.367879 -0.4702607 4.4192963 0.13290246 5.4695325 -1.8449225 -3.0067296 1.4168603 3.2083085 0.38422263 3.45312 2.654242 -2.1264892 -3.5167 2.013714 -0.1850523 -1.8256336 -3.9737353 -2.174883 -2.3595617 7.5869274 -0.72719675 1.4003209 1.8453301 2.9228885 -0.5214963 6.323581 -0.29886675 2.807705 0.7049788 2.0078828 -5.644893 2.6688085 0.8767054 1.927257 3.1964805	Spermine is a polyazaalkane that is tetradecane in which the carbons at positions 1, 5, 10 and 14 are replaced by nitrogens. Spermine has broad actions on cellular metabolism. It has a role as an antioxidant, an immunosuppressive agent and a fundamental metabolite. It is a polyazaalkane and a tetramine. It is a conjugate base of a spermine(4+).
25244704	-1.9394184 4.251103 -5.39256 -16.532913 -8.768675 -7.2373424 -8.994016 7.897508 -7.4191628 14.076045 14.249213 -13.131863 12.357481 10.49458 10.413142 -12.225877 10.606921 1.5170034 -25.842417 -8.811375 0.95479375 -11.233543 -5.159522 -20.154472 -5.499023 -2.4711294 5.0778 32.419426 -10.251201 -12.497364 -2.2245238 -2.1483755 7.264317 6.0807304 15.564712 11.156094 -0.6357523 9.584125 1.7743038 0.467676 9.853893 -5.1669097 -0.6488755 -16.486391 -12.613994 3.7989814 3.010992 1.0807908 -1.6120167 12.242524 14.905125 -7.201943 16.48139 18.029428 9.361752 -4.4228673 -8.763271 -7.3487363 -2.9528298 -12.713127 7.359071 -13.189966 -0.09227082 20.172527 -8.1439 5.685917 5.8827963 -5.8045835 13.721043 2.3958778 11.00098 6.4630113 -19.608675 3.8477108 -7.656514 -0.1663858 -14.4039135 8.159309 11.648085 -4.780828 -10.879497 -1.9086516 -5.5800967 7.9709277 4.6188927 -0.5965251 -0.28727868 -6.059127 15.776378 -4.5727525 -3.3426943 4.797196 17.298878 2.7636235 2.2075431 -0.097746104 10.621215 0.37385523 3.433419 -3.4437644 4.6950912 -5.5459437 -16.492416 -9.135598 -6.7421713 9.437794 -1.8008695 -5.884494 10.886661 7.1818132 -6.4000645 4.0106473 -21.709953 -3.8430555 -3.776995 -8.796174 -6.0696473 7.1752515 10.518103 24.467703 17.330647 2.2663128 15.886944 6.4848285 6.113222 -28.817558 17.415089 17.570219 -5.5567727 15.812124 12.596825 -3.0028896 -20.587515 10.6616535 19.563076 -1.6422833 -4.031845 4.787447 34.56349 19.687757 -15.757585 -0.5503793 -4.010865 13.64083 13.552156 -44.966 -6.3490477 4.289585 -27.21062 5.152883 -7.419951 -3.026265 -32.760952 13.689296 6.8323436 -1.988991 13.798213 20.560133 28.759243 -14.298087 -28.364243 6.605548 -3.735207 -17.851467 9.724949 -4.199002 6.0239687 21.083593 -13.908503 3.0504081 7.4055424 17.844538 0.41540635 6.823361 -9.185014 -5.9529953 22.386658 17.93891 -13.297288 -10.877764 3.966449 -0.48029763 -16.93885 -3.1214066 17.988478 4.2664957 -12.931121 3.2685957 1.0500528 6.289698 2.5430162 21.17649 8.363475 -6.4185185 -0.49256995 2.4152572 14.171299 0.29245156 4.985373 7.3286037 -0.93685174 -1.6236993 9.3911 10.480707 -3.8017364 -5.451074 5.7349577 -8.338605 7.5339165 2.1348553 -13.250845 10.460752 1.7134445 -18.249002 11.386674 -4.9457335 3.9367602 -0.69516826 15.302054 -5.554613 1.6275713 15.534497 -16.792646 8.788803 -26.12792 11.545668 -3.9128523 4.621277 -0.62507975 3.2043512 4.2920403 8.2592125 -8.655983 -12.931589 5.610741 3.8797812 5.206287 -9.73089 -7.946956 -15.076295 -3.0455604 5.0069194 -1.3945807 -6.3620086 -4.72406 5.3446136 2.3435292 0.17078477 -8.432375 16.88095 6.5655336 0.9441464 3.1820896 2.5707328 1.0224797 -7.095746 11.424673 -12.893671 -4.5444474 -8.391147 -4.0453725 -22.552029 -11.040141 2.5208373 -3.0846424 13.175021 7.2479687 7.3094 8.268249 -3.0401344 -7.9721007 -6.5701914 8.405558 13.138377 4.0112815 10.755969 0.55939394 5.9000707 8.665809 -1.2427657 -24.645185 16.44111 -13.788757 -0.9589076 14.825737 -4.7506256 -0.09983197 -3.0342865 21.631516 14.084204 16.569828 7.7406135 13.041898 3.6459742 -0.2695514 -12.826395 5.836482 6.890827 6.7790947 6.829412	3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoic acid is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid in which the polyprenyl component is specified as octaprenyl. It is a conjugate acid of a 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate.
126456527	4.4935474 6.2094502 3.5237513 -12.559355 1.9114709 -7.914371 -4.932994 9.367524 -9.795849 6.271077 9.642946 -13.624135 3.0506406 -5.421659 -3.5074773 -8.213393 -1.4178557 9.481887 -13.392357 -1.3421073 -8.734337 -5.255454 0.6972511 -21.21132 -3.7130241 12.44361 1.5270729 14.861362 -9.706399 -9.808521 0.36586112 -9.310364 -1.8311136 9.848243 12.138576 9.336893 -7.516261 21.870043 -3.208533 13.4730215 -3.7727447 -15.587592 -0.60352075 -4.24618 -17.233135 0.8002959 -4.4333644 5.247662 -2.187939 9.89402 11.997697 6.1972866 9.940405 9.903687 7.594554 -11.856443 2.971399 -3.3907747 0.5269669 -4.6728354 -2.8627217 -17.371048 0.97328484 20.17533 9.759214 1.8630939 -0.61996335 -2.759398 7.3187504 -4.877111 0.74119985 -2.070612 -8.541504 8.9390135 -4.7933307 1.037457 -1.9571881 9.548176 2.7484198 2.3771086 -11.028489 -3.2580276 0.6319762 11.366427 3.697884 -0.5888809 4.7399216 5.6624393 18.253275 -9.904967 4.3273826 11.106717 9.708353 -2.180896 0.05679492 -1.9208866 2.5893173 -0.67691725 8.57814 11.022632 8.655205 7.2130976 -8.62762 -2.0395844 -15.642038 9.223893 2.5242245 0.9408136 5.9918027 15.365507 -7.9248657 8.6600685 -14.52878 -2.812623 1.0322863 -0.35877907 -2.5485168 6.244886 10.453745 15.229894 20.042746 5.028726 -8.404643 -1.2880906 6.1396403 -24.52239 12.055504 18.771095 1.314187 10.472798 19.552763 -12.194128 -6.971799 6.6419826 11.1172495 -4.681275 7.2105317 4.6964087 22.430527 -0.31218088 -10.902439 1.8645109 0.91571915 8.724649 16.859114 -24.839603 -7.4606524 16.580582 -12.917188 2.3394618 3.3932474 -0.3166858 -12.480284 4.2323723 -7.7118316 5.01777 9.336211 16.31252 23.774525 -1.2363319 -17.982033 4.856424 -8.324657 -12.820704 12.015356 0.23642878 8.400847 15.6143675 -8.601402 12.35328 6.4817276 13.956334 -3.2609954 3.2369745 -3.7595758 -1.6305454 21.51073 8.179534 -19.289053 -21.497787 3.916011 2.601705 -7.5520854 3.0130317 11.780191 7.4134846 -5.0381303 1.7604768 8.952802 15.319308 4.029239 22.43527 -4.6100006 -1.3412144 -2.0118446 2.6283004 3.2794712 11.455182 8.382265 2.5962443 -11.622344 -0.85679406 5.9902267 6.249677 3.0037484 -12.5284815 2.2272675 0.43290812 1.4760791 2.07853 -8.371623 -0.7933612 8.436151 -15.843274 1.7540553 -3.3238437 -11.189475 -5.035636 14.477832 -5.4918404 -5.767674 10.894979 -9.817352 8.381733 -30.47073 4.4434333 -8.211412 0.6276786 -11.596187 11.3624735 1.380424 3.2973933 -9.406616 -9.0798235 3.2877004 1.5183505 19.966852 -0.96034247 -7.079629 1.1458399 -1.6025697 -4.339637 4.7140245 -4.1596556 4.791171 4.940009 3.8725607 -3.0174744 -7.635738 12.916441 11.303234 -1.8930484 -2.9070373 3.5001307 2.846532 -4.6400027 12.044177 -11.289993 -11.009806 -7.724236 3.987718 -9.796668 -0.98397446 -6.686848 9.435428 1.419987 1.184624 -10.2013855 13.179831 -5.572626 -9.166739 -6.5534635 4.2627535 5.771271 1.1121686 18.030025 -5.3733296 -6.0422306 10.815287 -7.924676 -10.071474 -0.15782604 -5.3829618 -4.4518766 13.9384 8.104079 2.8394485 -4.315775 10.297923 8.899573 14.694211 5.4023986 9.521127 -1.0840435 5.5665016 -12.321415 9.383773 -0.07300758 6.6278787 8.6257925	5-[(9Z)-octadecenoyloxy]octadecanoate is a monocarboxylic acid anion that is the conjugate base of 5-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-[(9Z)-octadecenoyloxy]octadecanoic acid.
68152	-0.48635754 1.4141729 0.35901564 -1.3522346 -0.6326959 -1.5549115 -0.06889762 0.8852929 -0.5882555 1.1689804 0.28813666 -1.876499 -0.6550479 0.09764904 -0.15297532 -1.360376 1.031905 -0.38520545 -2.2853203 1.3233218 -1.1142966 -1.706195 -0.96369267 -2.2110157 -0.49069035 0.64015824 0.63118035 1.4924324 -1.0109172 -2.1916556 -0.5966998 -0.9633526 0.4535749 2.0238464 1.3421991 1.3941591 -0.5540772 2.496849 0.04024855 1.7263994 -1.4056741 0.0693818 0.38666663 -0.34333768 -2.315895 0.8905878 0.1603265 1.0427308 -0.15797675 1.9133952 0.5614259 0.419759 0.8891331 1.4684335 0.3997024 -0.07960989 0.3608267 -0.018006578 0.07667532 -1.1289651 -0.010548264 -1.5644629 1.2370766 1.6464596 -0.9038084 -0.052124977 0.7912982 -0.07888186 0.54715115 -0.29660803 0.9356551 1.2543298 -1.1601975 0.19991809 -0.7034603 -1.2572212 -0.8901452 1.4170446 0.21640667 0.25073412 -0.686205 -1.6462066 -0.6026762 0.74434555 0.75802857 -0.2531178 -0.30694383 1.2663957 1.643734 -0.6222208 -0.46321005 0.62065387 0.688366 0.69426006 0.1140037 0.034171328 0.2699929 -0.22206523 -0.3567045 -0.051038913 0.50838834 0.05131662 -1.8318118 -1.0095488 -0.96067363 0.5241321 -0.5771057 0.6554242 0.4063985 1.0154833 -0.9957684 -0.02214117 -1.3964287 -1.0201964 0.19687063 -0.7598038 0.24786355 1.1846929 -0.19623494 1.9659947 1.0715692 0.74116147 -1.6554161 -0.33872452 0.034313828 -1.2362624 1.7885368 1.5649387 -0.94534475 0.7302235 1.3493142 -0.2760195 -1.6376469 0.7941317 1.9243231 0.49065155 0.24691786 0.28402442 4.5152717 0.9956131 -1.5180367 0.423603 0.202468 1.6502244 2.5367215 -2.984333 -1.780292 1.9507575 -1.5429931 1.3720258 1.0719076 -0.5062906 -2.323569 0.5662942 -0.22621514 0.847774 2.6044292 1.9812759 3.3210053 -0.5713804 -3.4521523 0.09871127 -1.0160002 -1.220087 0.6755061 -1.0692816 3.1581326 1.2649596 -1.4783562 1.1365702 0.9750277 1.1678547 1.1537819 0.19414893 -0.61185014 -0.08463164 2.9992197 2.108495 -1.483688 -1.6416572 0.43269962 -1.1811786 -2.1018455 0.9644859 1.4431086 0.6652451 -0.54288566 0.25387594 0.22386983 0.7891351 2.0519118 2.1450076 0.32859576 0.2915766 -0.58873606 0.99644893 1.5811374 1.1572918 0.6973828 -0.25203937 -1.6887641 -0.1928818 1.0107844 2.575452 -0.2872357 -0.7951523 0.35152993 0.1939655 0.5917698 1.1063359 0.31774223 0.7807665 0.0022750497 -1.702862 1.4465648 -0.65056586 -2.038998 -0.6874233 2.0637035 -0.57432944 -0.6626283 1.3220944 -1.6403452 2.374644 -2.4916766 -0.15028968 -0.7101821 2.0681343 -0.768359 0.09677312 0.33938155 0.14692327 -1.2393088 -0.63314426 -0.25257486 0.2989607 1.8327197 0.27570647 -1.45282 -0.26660985 0.06720851 -0.2768485 -0.5236778 0.009502709 1.2443533 -0.97360003 0.28467083 -0.12134074 -1.2001103 0.16801265 2.4270217 0.1345077 -0.79504776 0.45056987 0.5574228 -0.9076708 1.9600457 -1.3830825 -1.1721088 -1.0794362 0.1426367 -2.2854736 -0.305493 -0.14430922 0.25401744 0.3562124 1.6219705 -0.72653675 1.2706107 -1.2034945 -0.9107058 0.56882036 1.6076727 1.1541256 1.677324 1.9826794 -0.68921965 -1.0057881 -0.55006087 -0.47176737 -1.6501307 0.45540613 0.8144144 -1.0041908 1.8016837 -1.1406127 -0.06999699 -0.20154001 2.068525 0.732286 2.1142392 -0.6088204 1.8906484 -0.70405984 0.095519155 -2.3524883 0.27753732 -0.12987939 2.271579 1.6683089	3-hydroxypropionic acid is a 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group. It has a role as an Escherichia coli metabolite and a human metabolite. It is a 3-hydroxy monocarboxylic acid and an omega-hydroxy fatty acid. It derives from a propionic acid. It is a conjugate acid of a 3-hydroxypropionate.
71296148	6.661426 11.274224 5.705622 -12.099479 5.68394 -10.062086 -6.1343513 11.145549 -8.256339 6.9857135 14.308105 -13.381218 3.0331345 -4.6042094 -2.5400467 -8.002986 -3.0925145 11.728228 -17.364256 -0.49283713 -11.404071 -5.9134607 -1.0559098 -22.218899 -6.7514486 13.114284 -0.43735072 16.49732 -11.501056 -10.212767 1.1909361 -9.49016 -3.8803575 9.748685 14.97896 9.806642 -7.7445965 25.334509 -3.4622269 9.873084 -5.394611 -17.173574 -3.0035305 -7.322566 -18.553476 0.34896338 -2.253921 5.499187 -2.236004 9.943585 16.70273 5.737183 11.970951 9.480577 10.1430435 -15.245209 2.5398173 -3.6212273 -1.9580978 -6.430524 -2.3713243 -19.143902 2.6346636 22.783535 11.144464 1.802483 -0.044881407 -4.8303785 9.626577 -4.0526123 -0.15170349 -1.6097486 -9.732021 11.032422 -4.3668623 2.8990982 -5.3901205 12.174318 2.8939984 4.0498767 -11.531621 -3.667926 0.91030735 11.204258 2.4272926 -0.6627355 9.607605 8.0268955 23.105782 -10.364937 4.64081 11.154931 10.916222 -3.7994168 -2.8551283 -1.7554798 6.155099 -1.992064 12.137004 12.535525 11.431203 10.267687 -9.220971 -2.1313727 -17.240938 7.706629 5.3960543 -0.73598474 7.3662496 18.447407 -10.079907 7.2133236 -15.863053 -1.5220021 4.9415946 1.844349 -5.8497434 4.066265 12.715487 14.751249 23.830658 5.3890023 -14.900127 -1.4934174 9.1043215 -30.307577 16.554121 21.464952 3.576935 14.105724 20.557953 -12.508958 -8.160538 9.454132 14.080473 -3.6563632 9.61324 5.480851 24.737612 1.2584497 -11.103764 1.4707736 0.585812 8.9822645 21.609606 -26.995012 -6.247286 23.058521 -15.980149 2.8041248 7.048658 2.4781375 -14.109869 2.7685568 -8.5802355 7.8614573 11.355253 21.558348 27.725471 -1.8179519 -18.34331 4.4299626 -12.573768 -13.342864 15.318648 0.09877156 11.508858 16.38501 -11.865271 14.714181 10.730818 17.658646 -2.8778412 -0.13138543 -4.7215166 -2.8595772 27.004213 8.23777 -18.220474 -22.847324 1.7307448 4.176423 -8.383945 0.8574318 12.171376 8.075846 -2.9101267 1.318673 10.315129 14.805429 4.4761662 26.35914 -4.6725307 -1.3423208 -3.2384605 2.5197163 2.285546 11.534851 7.6829605 3.8881235 -15.445009 -2.085657 7.340116 7.993446 5.2208443 -11.250052 0.98608625 -0.19799112 0.70216924 4.023127 -9.696097 -3.1973956 8.2934265 -16.329424 -2.3104956 -1.5408611 -10.787391 -2.2323723 19.320484 -5.583343 -6.876375 10.411686 -9.514074 8.666496 -32.40069 2.1969252 -10.236697 -0.9356861 -11.22767 12.333696 1.0664933 6.3176026 -9.090185 -9.627765 3.406378 0.5073756 23.389032 -0.4996743 -8.474602 1.685191 0.51314193 -4.1336546 6.7549634 -7.2420006 7.924404 5.502264 3.2862303 -4.012828 -6.330164 14.929195 9.827066 -1.8104748 -0.44784433 1.7337492 3.9330237 -4.1922674 9.761316 -16.9995 -11.657841 -6.9017544 5.0902476 -8.938203 0.69296527 -9.40366 14.088956 -1.5458056 0.87591743 -10.539779 14.07797 -6.2540836 -9.702955 -4.8024707 4.8197007 1.3308638 4.827552 22.038109 -6.2564855 -11.875581 13.136959 -5.964423 -5.4193115 -4.0495806 -9.730879 -4.8159113 17.39287 6.946944 3.4855719 -5.3233657 10.890032 8.581103 15.198796 5.4429994 10.967216 -2.5755055 9.614319 -12.569279 5.7852077 0.18263939 7.01238 10.093807	1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl group are specified as (Z)-hexadec-1-enyl and hexadecanoyl (palmitoyl) respectively. It is a tautomer of a 1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine.
90658756	12.971188 24.522215 2.94856 -8.435603 1.4104364 -29.683348 -9.45884 13.750707 7.084909 20.88008 23.412731 -19.38994 -2.3820264 18.123724 7.574506 -9.105525 13.775624 -3.2125244 -37.39356 18.400766 -28.534258 -26.027817 -27.138824 -15.598083 -24.811846 9.251793 3.9202573 31.093925 -7.9738073 -20.47483 -1.2507806 -0.38831908 1.004794 19.674038 26.964565 8.962422 2.6964037 20.95641 -4.882914 7.1141872 -18.993084 2.0825446 6.7939997 -9.084316 -16.369417 -2.2518775 12.65124 -4.5744667 -7.2182417 10.5375185 27.520672 -4.9280467 16.886278 8.552098 20.554092 1.6879106 4.584245 2.7572498 -10.72035 -10.498652 10.745292 -16.738129 4.5414534 18.80515 -7.153276 -1.5611341 11.1666565 7.472051 7.354242 -0.605723 -3.1654346 10.112971 -22.970596 4.814838 3.2097719 -4.6822653 -20.590467 15.030934 10.480671 11.248021 -10.575793 -13.859898 -3.0137064 14.292187 5.418948 -10.302696 16.116432 4.957508 27.471556 -13.155774 -0.35432023 -3.785299 2.2213514 6.313774 -11.726929 7.702393 13.271145 -1.9237999 0.34207818 1.4695343 9.033891 -2.285849 -18.629736 -1.5513445 2.5183728 -1.9198651 -7.335891 -11.078679 0.8557551 28.778664 -26.24146 -4.3112516 -7.2254086 -1.4875851 21.730495 -3.7503614 -3.2277396 -1.9121792 17.752876 18.485558 20.682425 -0.8015565 -28.133768 -4.5005693 18.290354 -31.283932 37.32903 20.023573 -5.6224227 28.096231 16.970581 2.3213496 -25.822197 18.559608 30.693121 5.7317147 13.352814 3.8816743 32.77114 21.50687 -5.6389575 -5.469047 3.713977 21.89603 24.613369 -25.27182 -9.025274 28.575188 -23.011934 1.9470079 10.435133 -1.6554494 -27.196157 2.4002905 -0.27798682 1.8672763 22.802883 21.755772 24.773716 -13.396933 -17.235512 5.5811114 -26.498909 -14.95256 -2.789473 -15.79999 32.19675 11.303725 -21.94235 -4.082784 4.194368 13.78941 12.792624 -5.3739023 -0.5012681 -10.974887 21.22883 17.712135 -0.548883 -2.8669531 0.75775695 6.158578 -14.66075 -4.545499 16.156784 0.42419362 -5.813075 -0.9613935 5.6714034 2.3732038 21.960173 18.326656 9.550678 -9.938533 -6.759789 5.135091 10.260969 -3.464565 -2.2007315 -0.117099136 -6.7725515 -11.642822 16.848389 23.325626 7.308102 11.440412 6.3748655 -3.2286804 14.628678 18.573608 2.384705 0.9256481 -4.2711945 -0.71465904 2.4067903 13.349593 -3.525352 2.1220756 10.468266 2.2427769 3.5273068 -14.240206 -12.991131 7.297897 -14.350924 -17.034067 -4.9705625 0.78793925 0.006037265 1.6208364 -1.9248352 12.349637 -0.7071476 -8.674143 5.0414095 4.8509583 20.772028 -4.8022504 -1.0137099 -12.3689375 2.0657406 -1.6423558 -6.5102606 -3.9875307 6.3994865 -3.9731505 3.4737608 -0.2965399 -5.166432 -6.8260136 17.331375 8.982289 3.9869223 2.1081648 -4.5339375 15.100445 10.077688 -20.393715 -1.0978086 -1.8864313 -7.1552124 -6.5473332 -7.268961 -2.3560147 0.10518095 -8.27148 6.40851 1.822636 13.551967 -7.6250863 -1.8535397 5.744384 10.060436 7.381336 29.943754 1.3231914 -1.8146155 -15.28335 -2.9838705 -4.415028 -6.8139925 -10.8544855 -7.8586516 2.567217 13.612763 -16.092442 -11.186878 -8.408307 15.615543 -2.30945 18.241571 -0.6770698 24.41787 -6.8103423 0.4795641 -25.407578 -1.5254426 6.151309 6.3848186 12.247039	3,22-dioxochol-4-en-24-oyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,22-dioxochol-4-ene-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3,22-dioxochol-4-en-24-oyl-CoA.
86290090	8.589758 20.2245 6.7092896 -7.8549566 5.7407937 -23.846733 -5.5650353 14.559553 3.939879 13.746815 19.381847 -12.95301 -0.541535 8.204803 6.4733515 -11.189832 5.967615 -0.8864843 -30.96017 12.608737 -20.709635 -17.58154 -17.657032 -15.454844 -17.663485 7.024153 4.80551 17.471863 -8.122075 -15.7291765 -1.2446678 -2.699764 1.4538937 15.467671 20.447176 8.209633 4.7746854 17.476065 0.6307018 5.0226073 -12.940318 -0.3494159 -4.1141553 -8.307448 -16.146566 1.809145 8.305391 -0.9060262 -4.269854 6.705316 22.852514 -1.2166072 13.047315 10.099397 17.910471 -5.084113 2.230528 -1.5980814 -9.510492 -11.887647 5.8234243 -10.560055 8.598922 12.536598 -2.8647163 -0.36083174 8.360975 1.8479872 5.7435083 0.14400715 1.3209978 7.16767 -19.472246 6.077293 -2.1842997 2.352163 -19.29124 7.3715177 6.5369616 5.9907165 -7.9109335 -10.2684145 -1.6325982 7.9786367 2.8837988 -2.3177035 10.864561 7.460758 15.442426 -8.869975 -3.8122935 -0.7845527 6.3890777 2.8716755 -8.586893 0.50225955 14.730827 -1.4664396 4.9204345 3.3148777 9.873147 7.6750655 -10.300593 -0.8399962 -2.7134788 -2.7619195 1.0308787 -2.971213 7.401111 21.040752 -18.286348 -5.6072197 -12.653264 -3.7890697 15.589302 0.6822973 -4.199205 1.0763843 14.141501 12.404466 19.703081 -4.229582 -22.571041 -0.5364145 12.903941 -24.154852 28.911581 16.292599 -2.6210673 20.98861 12.162606 -0.84004515 -17.872734 18.355406 24.15988 2.019881 8.732314 -0.950982 25.957977 16.12929 0.46863097 -6.2813134 4.146287 16.192373 25.95801 -22.37715 -4.2606654 26.017908 -21.34214 1.7316617 13.482986 1.2915581 -22.5859 1.3890591 -4.8549905 3.7106528 16.04601 19.779192 22.093597 -11.249444 -13.332534 3.564223 -19.39499 -10.611549 10.312175 -12.031779 25.746521 12.312581 -18.42422 -1.3757333 6.4924445 13.031371 10.520868 -6.131981 1.3864894 -6.804765 22.918207 9.638898 2.1143699 -4.9797697 1.630591 -0.23432454 -7.3100753 -3.419659 11.212128 -0.35853624 -3.742585 -2.9120765 2.7550337 -0.5374646 13.893323 12.480862 2.9987094 -2.7001252 -6.566094 5.1104393 4.1655436 -4.602401 -2.6628458 -1.164012 -7.885386 -10.272403 10.707916 17.224852 2.1348417 3.8755481 3.1664038 -3.9286122 13.681285 12.337965 1.6917248 3.2935398 1.199036 3.446437 -0.0537681 10.529863 -3.2332723 5.9927845 11.958184 0.16267191 -2.1985269 -7.2794223 -9.658991 7.206386 -16.021862 -9.734635 -4.1788597 -0.82193476 1.0462778 -2.2505045 -1.1893623 13.273099 -4.837085 -7.3814073 2.1247723 1.5904691 17.83448 -5.976503 -2.5025642 -5.513711 7.2074285 -0.10409654 -1.1629477 -7.505059 11.991192 -0.43861815 2.7681801 -5.433841 -3.445268 0.011642776 13.999024 8.138903 5.843504 -0.14768243 -2.1166656 7.485283 5.778031 -17.973501 -5.0055366 -5.1290956 -0.30605638 -7.8018627 -4.088882 -3.7340808 6.3455715 -3.4242706 6.8524494 4.5010614 10.264806 -6.191041 -0.06011595 5.5882397 14.468962 -0.37613198 20.867908 5.0837517 0.3131376 -11.564243 1.1996202 3.6091208 2.029573 -5.4387975 -8.989847 1.7100297 13.187557 -7.4181633 -0.26866776 -8.220782 7.6316915 -3.9883447 16.312166 0.97699225 14.086698 -6.75565 4.1207843 -15.755173 -4.053522 9.506059 5.4264665 7.270212	Pent-2-enoyl-CoA(4-) is a 2,3-dehydroacyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of pent-2-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a pent-2-enoyl-CoA.
3014019	-0.29992118 1.5948503 -0.5216696 -2.468626 -1.0923929 -4.0800776 0.34350482 2.8174033 -1.007453 1.3038874 0.63282675 -3.5373206 0.37787744 -1.8284262 -0.77435416 -2.3611176 1.8480449 0.42014924 -4.150944 1.9462265 -1.6325158 -4.002617 -0.98113704 -5.0913677 -0.52676713 1.9227409 1.6336162 3.241963 -2.3067617 -4.2009573 -1.8615315 -2.4175394 1.4294051 3.872301 1.0093902 3.5719817 -0.6925241 5.488019 0.54116076 5.1070275 -2.4889145 0.3171192 0.42991337 -0.8252351 -5.0837493 0.99001694 -0.343804 0.9819908 -1.4663453 2.728895 2.5668683 1.3582058 1.8976017 3.911345 1.8221542 -0.22302026 0.27058688 -0.6099845 0.7973527 -1.1539197 0.36815292 -3.6581464 1.3275185 3.498009 -1.8805579 0.5566079 1.4651169 0.80135643 2.3735583 0.034240752 2.4017363 2.5472639 -2.746088 0.90290505 -1.1106263 -2.0084622 -3.028527 0.9871728 1.0818172 1.914074 -2.0718431 -3.8219502 -0.928455 2.7165053 1.8938203 -1.5084804 -1.5683875 2.6096025 2.5155845 -1.5426668 -0.5121877 2.2726414 1.7666312 2.6269603 -0.23288983 0.087229565 1.1429986 -1.8547953 -0.7096634 -0.12770824 1.2425139 -0.4501252 -3.2008564 -2.6656265 -2.944258 0.5177109 -1.995488 -1.004667 0.6995292 3.0122437 -1.2730653 0.42106658 -4.0982313 -0.5951958 -0.31929538 -0.34588146 1.2589338 2.5710094 0.06747714 3.6725357 2.38004 0.38808757 -2.2571921 -1.8407443 0.72119933 -3.63677 3.803331 3.8874965 -1.0717145 1.7216009 3.4386127 -1.0083871 -3.0214097 2.0128481 3.65613 0.048035055 0.29494226 0.8093363 8.436586 1.4838632 -1.4390701 0.21000332 -0.4834734 3.6803417 4.548006 -6.8626046 -2.5837235 3.1714504 -2.2317016 1.5033215 1.1270539 -0.5176116 -4.2663503 0.42290512 -0.6229706 1.4347159 4.477344 3.4902859 6.086026 -1.5146687 -6.9398856 1.1089613 -1.2258316 -2.6973152 1.1609479 -2.7481484 4.945171 3.2232323 -3.4042065 1.9765699 1.0979464 2.266778 2.3496478 1.1239889 -0.56632435 0.065660395 6.4438024 3.6008358 -3.2106676 -3.655802 2.7004623 -1.8289402 -4.345987 1.5549257 3.7397115 2.184287 -3.5297625 0.60629237 0.5714828 2.8958488 4.2952166 4.212843 1.1869725 -1.1367172 -1.8271048 0.6694225 3.4630294 2.9170651 1.642359 -1.2250181 -5.111695 -0.21575207 1.3681811 3.2285686 -1.015987 -2.338136 1.5424643 1.0375304 1.4178627 2.0307312 0.12482543 0.9094131 1.2763827 -3.4127398 3.7784505 -1.0418715 -4.2089148 -3.102219 4.029961 -0.32577723 -0.97873783 4.6470976 -3.9587548 3.9168134 -5.878494 1.2570236 -1.2558123 3.7034473 -3.0913253 1.2578567 1.1725076 0.8098651 -3.5114286 -2.457472 0.18338948 0.9584508 3.953796 -0.1533584 -3.2669635 -0.749334 0.52338266 0.24713665 -1.3594929 0.39514852 1.1257789 -2.8355803 0.49967512 -0.06452778 -2.5838947 0.52228284 4.80997 0.5725108 -2.4778552 0.28043252 -0.4878481 -0.895183 4.3660555 -1.8150324 -1.3171012 -2.7207296 1.0177686 -5.000253 -0.018994879 -0.81469536 0.033827513 0.84437394 1.4808537 -1.9604197 1.8786855 -3.041289 -2.2043002 0.8642032 4.0029564 3.533072 1.2098176 2.8371787 -2.5596824 -1.5603986 -1.5327222 -1.187665 -3.5911741 1.6286113 1.8366115 -1.7837328 1.8980482 -0.4694128 1.0683755 -0.59319717 3.3681223 -0.04273793 5.5854335 -1.2560867 2.6552207 -1.1674505 0.049970284 -3.7939587 2.0586786 -0.54477245 4.0533924 3.3718624	3-oxopimelic acid is an oxo dicarboxylic acid consisting of pimelic acid having a single oxo group at the 3-position. It derives from a pimelic acid.
91972284	2.9683065 4.9921346 1.1728126 -1.707215 -2.058414 -4.6740184 -5.682447 0.6974249 -5.9546194 6.2542 7.147589 -8.084409 -0.04406631 3.5931835 -1.128464 0.5514949 2.0514688 0.899978 -8.187417 3.6820226 -6.4341116 -5.525766 -5.0493994 -5.9306335 -4.4425726 7.382771 1.3736178 9.377399 -0.5598456 -5.742382 1.830679 -7.1163898 -4.199064 4.0715203 9.389447 0.10575409 -3.4906533 6.1575375 -3.6421814 3.2732384 -4.23621 -5.1487713 0.6685132 -0.13354003 -3.681117 -0.7958873 -0.03865552 1.1799884 -0.33529484 5.4151273 5.322809 -1.3733314 4.4711018 3.014029 4.264239 -1.643601 0.86617374 2.2572937 -3.7515945 -1.7060795 -1.2895877 -5.72346 -0.12623581 10.490972 1.1725132 -2.9586592 3.9932337 0.43523872 2.3097124 -6.01189 -0.64842737 1.1070353 -4.347353 -1.4298494 1.4804754 -1.409302 -4.0296435 5.159009 1.6794956 1.4108601 -3.641963 -0.9542252 1.0713192 6.101824 1.7312323 -3.3787959 2.337895 -0.06775678 7.6022353 -5.1588836 3.7099962 3.2873404 2.3524036 -2.0959435 -4.1321564 4.6536736 -2.6889484 1.7319027 0.42900258 -2.6227574 2.6210656 -0.18836588 -5.884521 -0.92769814 1.1044124 2.2778308 -2.29779 -1.1741676 -1.602464 7.6659594 -3.3847125 -4.7872043 -5.317395 -1.2681727 5.1701136 -0.657684 -0.6442686 4.5519824 6.7854586 4.6489825 6.6365232 2.3048975 -4.0548964 0.31032687 5.7446933 -11.357209 9.092562 8.731797 -2.5295846 5.7172885 8.165622 -1.3887832 -7.1110673 4.7998605 7.429595 0.07475841 6.6609526 1.9382716 9.082242 2.820977 -2.0788717 -1.7918642 1.1864091 4.6814914 6.5153337 -4.305067 0.3151621 6.349632 -3.5009747 0.6153445 -1.7233629 1.2095437 -10.674966 -2.118099 0.782288 -1.688232 6.271534 3.4084392 8.880795 -2.6881297 -10.95103 2.6318133 -4.4209437 -6.2610426 1.6532645 -2.5065608 6.2771196 6.4604645 -5.9865947 2.8678772 -0.48463312 7.2235503 -0.34949288 1.5186815 -2.0822031 -0.70049196 5.9343967 8.344843 -3.8860042 -4.274517 0.50866926 2.9358807 -4.8876824 2.0598702 6.3049464 -2.8458405 -0.15936685 -0.9962802 4.415552 4.8077602 1.9126164 6.900162 0.6272706 -1.0956769 0.26439142 3.8505096 2.616543 3.2222593 2.0341516 1.7690674 1.2474977 -0.089908116 3.7848935 3.775294 4.4142447 -1.4767164 1.2065191 -1.5318911 -0.5335156 1.2664018 2.3328445 -2.3861446 2.7104704 -3.966404 1.9350078 1.4467039 -1.0117631 -5.1665487 0.30933598 -3.3840504 0.10829223 -0.24699791 -4.231403 4.080698 -9.149954 -1.6688569 -6.40674 -0.30573112 -5.186965 2.645118 3.939408 -1.128659 -1.3785717 -0.22765157 2.7941332 -0.52391106 7.194103 -0.8287721 -4.4963984 -2.2664497 -2.0030837 -2.0968506 -0.28528458 -0.7978326 3.182445 -0.55206347 -1.3718991 0.07619815 -2.7788146 1.3029249 7.9248013 2.7857966 -2.7455075 4.777202 2.4030526 -1.0057284 5.014433 -4.8264914 -5.7312446 -0.1073997 2.0738628 -3.041461 -2.4683905 -3.1874952 -0.94309783 1.9223503 2.138868 -3.349734 8.034452 -2.1825254 -2.241406 -3.3866026 -1.8379852 -0.9750837 5.4187536 3.5407476 0.15404691 -3.5783696 1.0674918 -3.8952727 -4.536028 -0.31877413 -1.8960137 2.132057 6.7636275 -1.5877578 -2.1577568 -3.2312007 6.5937734 3.3149798 2.798872 -2.7700636 9.045308 -4.8603797 -0.527967 -6.69968 0.28449917 -2.3142061 2.094915 3.6975412	Alpha-mycolate type-3 (V') is the conjugate base of alpha-mycolic acid type-3 (V'). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a cis C=C double bond and another distal cis-cyclopropyl group in the meromycolic chain.
71448990	-0.86731327 2.747976 -3.7205734 2.1045368 -1.7357231 -2.4662395 1.2679296 -0.78356963 -0.27344668 0.41611487 -2.9749293 -0.55103135 -0.10033706 0.35587475 -1.7040281 -0.44850743 0.66214544 1.5929359 -2.2892036 2.943323 -2.0817556 -2.0505395 -1.2813677 -1.4142042 -2.1129348 1.9974059 -0.80725986 -0.96263087 -0.83079565 -1.6769538 -1.380244 0.47159153 2.1754522 5.1986995 3.2232535 0.6043282 -3.3997002 -0.83529216 -1.3795853 0.35006344 -0.1441633 1.7350037 -0.028495416 0.6065618 -2.9392967 -0.27224976 0.46372396 2.1423683 -0.5594231 0.21944577 0.46494907 -0.7075396 1.6833171 2.3901432 0.44896784 0.80254537 0.76204646 -0.27373514 -0.9035922 -0.97701824 0.7553925 -0.26666075 0.50445086 3.4094162 -3.690798 0.3664112 1.5995178 3.9346366 -0.8765685 -2.130503 -0.118032224 4.469687 -3.886487 -4.556412 1.0136812 -4.6230583 -4.5489345 2.5242348 2.5630996 2.9749227 0.5404183 -3.5951242 0.42555168 4.6371574 1.4578851 0.482979 1.5302341 1.4037802 3.2480004 -2.269833 -1.5552305 -0.77239645 -1.4597216 2.79533 -3.5342624 3.310378 0.46867028 -1.3439921 -0.8585272 -1.2562762 1.5857748 -4.3644066 -3.4688306 -1.0939752 5.52091 -0.80458987 -0.17935792 -1.3352304 -2.0690937 4.676907 -1.1076745 -1.6233804 -2.7368302 -1.2641306 2.644407 -1.6866622 2.0605118 -0.19103676 1.2186453 2.9377177 1.8192761 -1.580267 -4.417575 -1.4610089 4.8104887 -5.4216094 7.2186675 0.9244111 0.13017917 4.825046 2.7194512 -1.6035292 -4.010997 3.5021236 8.044955 0.04153569 2.837657 -0.051098257 3.7220733 3.8553715 -1.2859901 -0.6656265 1.0626372 2.7123065 5.35032 0.119024575 -3.0449672 4.922871 -2.5382862 0.81284344 1.2263923 0.1950104 -4.0968065 -0.40699026 -0.5772797 -2.0652628 6.4768376 1.1543859 2.7791173 -4.94434 -2.9719014 0.41173685 -6.3353953 0.88640165 -0.16953202 -3.043745 7.343729 3.3866723 -2.010106 -2.1435232 -1.4896171 1.7797351 3.5017977 -0.5154388 0.28870133 -1.611251 3.254648 5.3228292 -0.82374966 2.1337843 -0.8403658 -0.28153455 -3.038473 -1.8598759 2.387428 -2.6371565 0.01204744 1.2870978 2.8135684 -1.5169648 6.1812506 3.3233356 2.6225812 -0.6617444 -1.5172963 1.2537324 3.401471 1.7789907 -0.53765494 -0.77758574 0.114545256 -3.1248295 2.9548645 3.9363484 0.51270956 1.2523851 1.4358747 -1.8126552 -0.5157244 1.1221311 3.524101 1.5929037 2.0018327 -0.066821635 5.186 2.4826283 -0.71272427 -1.2562016 -0.89954686 -0.25301805 2.6715052 -3.8956904 -0.6899661 -0.6299373 -4.818217 -3.8071847 -1.0521305 -0.8564313 -1.9239918 -0.7930773 0.4730666 1.1641827 0.58580697 0.10498648 0.16843557 0.3681649 1.5430274 0.42074248 0.09315386 -0.95369375 1.7867029 -4.0129247 -2.489501 0.72464395 -1.2603593 -2.6259723 2.0965598 -0.30011413 -0.4621363 -0.35877478 5.2485394 1.7575033 -3.383965 2.1841369 -0.09011802 3.4643297 3.8411422 -3.3121886 -0.43617937 -2.0289152 -2.0176468 -2.3839483 -4.52983 0.7850312 -2.510516 -1.9311845 2.0103316 1.0661215 3.8804374 1.0348574 -1.1223053 1.1542394 0.30511892 2.5298264 1.645947 -0.72852767 0.5724486 -0.41758844 -1.6730871 -2.733434 -2.4183958 -1.8326986 -0.3724512 1.3207864 2.6709232 -3.2942386 -1.7341737 2.1947143 3.190514 0.30435264 2.219533 -5.1324873 4.4750667 -0.5996214 0.10872626 -4.1417522 1.4234552 -1.6833314 2.2425609 0.84704643	Tetranorbiotin is a member of the class of thienoimidazoles that is 2-oxohexahydrothieno[3,4-d]imidazole carrying an additional carboxy group at position 4 (the 3aS,4R,6aR-diastereomer). It is an azabicycloalkane, a monocarboxylic acid, a thienoimidazole, a thiabicycloalkane and a member of ureas.
54691355	-2.29114 1.9126296 -1.7354538 -1.0629585 -0.6090337 -5.6541276 -2.378902 2.0391312 0.46735454 0.26323387 2.7687612 -5.093404 1.040277 5.586308 3.8088558 -0.4409756 2.750576 -0.08563903 -6.242917 3.6668825 -3.3870914 -4.090114 1.2825269 -4.3495417 -0.04441811 -0.69257647 -0.3005591 3.932586 -2.5767422 -2.5814266 -1.6924028 -1.3530082 3.4269962 3.7924855 0.58504844 4.3097787 -0.07852916 2.0915923 0.7945801 1.1847861 -0.65374035 1.3315854 -0.9175684 -4.3210816 1.5819352 0.39878374 5.0001354 -1.4786851 0.41610438 3.2364535 3.6536086 -1.021547 1.2342019 3.395485 -0.23420288 -0.2718989 -4.1607437 -2.758831 -1.9323719 -0.091882646 -1.9548104 -1.2238398 -1.231869 0.16018301 -2.0706267 0.40437466 0.5900016 2.8548212 -0.8983419 1.4887904 3.4522347 0.62352705 -1.3127339 -1.6948214 -2.828723 -2.7301605 -4.2078915 4.3706827 5.4746943 5.1616907 1.594243 -3.6651816 -0.034700945 0.23953532 0.33655778 -0.839745 -1.2089646 0.54549307 3.697315 -2.0043588 -1.6163582 -2.0630586 -0.8214997 0.41883007 0.9008577 1.4337002 0.9634148 -1.0175318 -4.3382792 0.7762858 -0.727037 -4.595353 -4.8113256 -1.6625756 2.6771464 -1.011298 0.310158 -2.307022 0.33881727 -0.060878858 -1.3069763 -1.2800219 -1.5382156 -0.7712727 5.1855583 -2.442252 1.674488 -0.906907 1.8831624 5.2929525 3.0402641 -0.75606513 -4.678702 -2.7406607 4.791599 -3.085283 3.8597653 3.7095084 -1.370622 1.0519725 2.2193246 0.51628995 -6.4378543 -0.050282672 6.9954357 4.0981236 -0.7871216 -3.8412113 4.6745715 5.9526806 -2.5306246 -1.9615567 -1.7887301 3.158138 6.4371605 -4.227774 -1.6520897 1.0112821 -3.1520362 1.5151026 4.328723 -0.8541862 -10.055887 0.47760522 -0.7253324 0.66324985 5.179559 0.08245991 -0.13032869 -4.599415 -1.7136104 0.055348217 -1.2871728 -1.7688446 5.0302143 -4.5033207 5.601516 1.9966112 -2.120996 -2.065954 -0.9110003 -0.45869502 4.205528 -2.282791 1.7892406 -0.7674459 3.2066138 1.9028602 -0.4956896 1.6565249 3.731972 -2.533331 -5.0389338 -1.3736342 2.5902193 -2.5343273 -4.711178 2.5307026 -0.09480271 0.5082159 5.0471597 0.028330088 0.7227443 0.70359296 -5.2338395 -0.1569996 3.9537876 -2.330162 -1.5891412 -2.365981 0.06449347 -4.8769317 1.9823167 2.6497147 -1.7878582 0.84579146 1.4007413 -1.5478257 3.8813925 2.7553704 -1.093127 4.895071 0.10816912 -0.36209235 5.4896927 -0.59344614 -1.0580817 1.9192009 0.1747833 -1.4443674 0.7264846 -4.0856447 -4.964286 -0.87388027 -4.725777 -0.55627006 3.2924435 -1.723484 1.2864437 -4.1631236 1.6087992 5.469138 1.0174977 -1.4784852 -2.0978403 -0.6767278 -0.7399986 0.62541735 1.4834273 -0.690774 1.9679161 -4.2593317 -3.4479566 0.25726664 0.71359104 -2.8468535 2.724873 1.2563553 -1.3390765 1.4590442 2.9114275 2.8905969 1.732253 0.6842695 -3.1419237 -0.06795004 2.2892933 -3.8860996 1.7975335 -3.64313 0.5369605 -3.769956 -3.613745 2.423404 -6.154839 0.8992471 -0.004957989 0.34889698 0.76558566 1.2546178 1.982785 -0.29285938 1.37809 7.83588 5.417076 -1.4605296 3.242818 2.779923 0.34586823 -1.4621902 -4.8264284 -3.3589263 -1.8492876 3.289712 3.7084317 -4.183196 1.3758006 -0.4409858 3.7658105 0.06680605 1.709536 0.1120026 4.2050376 -2.2000635 1.4320681 -2.6112418 1.0781398 -0.8657074 3.0153022 2.480512	5,6-dihydroxyindole-2-carboxylate is an indolecarboxylate and a dihydroxyindole. It has a role as a human metabolite. It is a conjugate base of a 5,6-dihydroxyindole-2-carboxylic acid. It is a conjugate acid of a 5,6-dioxidoindole-2-carboxylate.
70698359	-6.103959 10.023472 4.583474 -4.300077 -3.9902742 -27.26201 2.7820935 -0.9974985 12.925345 7.581461 3.534355 -6.6985545 -10.590502 2.683113 4.561275 -1.2876093 8.082325 -12.38167 -29.945646 16.142843 -8.955855 -25.708641 -17.029478 -8.804897 -8.406639 3.3080115 8.184744 10.677777 1.129737 -11.869918 5.2206397 -7.871361 2.1419687 14.121906 19.862768 4.6449757 -8.10792 15.097987 2.1351745 2.11447 -13.616568 8.950051 1.6504934 -0.16519989 -6.596297 -0.6034571 -1.3452282 11.69696 -6.032118 27.428682 13.2173605 -3.8529642 14.244042 6.5836115 18.999264 1.3739802 -2.3448482 18.384014 -4.274894 -5.2953053 10.307666 -11.129556 5.6512322 12.014322 -11.66826 0.67617047 11.677771 4.202552 0.19171272 -7.7483497 1.7824342 6.970403 -19.805092 2.6873877 -1.9114479 -7.7316628 -22.958122 13.103291 2.6639082 5.2428865 -17.199709 -12.013896 -8.18563 6.2991147 10.679882 -8.060619 11.202109 4.96946 15.046046 -1.4043441 -1.6445965 0.06924092 -0.4337004 10.117593 -3.9445267 0.96437746 12.681523 1.8891925 -4.242934 -5.9629574 15.389967 -2.390956 -20.268578 -4.7043266 10.626403 1.9105159 -8.008515 2.8998616 1.1689129 11.672856 -11.543479 4.614994 0.28153706 -1.6743344 20.53924 -13.529614 -5.948509 10.849247 13.749732 12.214226 8.791688 5.613412 -14.828019 -5.4300284 13.278575 -22.939962 22.696367 16.142338 -15.60603 12.736479 1.302548 11.472827 -24.701597 24.904455 29.200958 1.7159722 2.9870296 -4.1257424 31.043211 18.309103 -9.561659 -2.3635793 3.288272 10.017249 29.53631 -18.472141 -10.019428 23.60641 -15.369269 1.169612 5.78613 7.512807 -17.375721 7.648937 5.361276 4.8607035 26.674267 15.710537 28.439735 -7.2735314 -26.876003 -1.8587186 -14.862535 -2.3596213 6.042598 -5.2672505 36.41813 10.852653 -19.30677 1.8072708 10.090441 15.594778 13.937512 -2.6966262 -6.219139 -0.23504396 26.97747 24.86371 -7.540647 -6.0490046 -12.217208 0.05139729 -15.650838 5.2874603 2.9679809 -1.3339877 0.33007336 -6.9295506 8.122997 1.1918099 12.910491 8.628436 6.209651 5.1962376 2.5885382 10.059519 8.153428 3.2970686 5.0963616 2.386206 -1.3383937 -0.6397064 7.9577622 18.33857 6.859585 -1.9565834 2.7128377 -0.98285204 1.3245118 9.499866 5.8477163 -3.2120552 -7.911204 -2.9929268 -3.0160446 12.068696 -6.433206 -2.2562125 9.496746 -4.6274877 -0.46446955 4.229686 -5.52919 16.052769 -11.513208 -10.1067 -12.199042 10.284661 0.30322552 11.576759 0.10857889 4.4080353 -0.4264115 -0.3820177 0.7450259 0.77505296 10.621792 -0.1150523 -21.418625 -12.0465975 -0.5160691 1.5548168 -0.849065 -5.4311805 11.580324 0.1074733 0.73831177 -7.5825696 -6.7732415 -1.3054622 9.082462 5.487072 -7.328255 9.121481 5.4012885 7.9252214 3.189838 -17.211878 -6.254634 4.5706263 -7.2424307 -11.103928 2.5231054 -2.114933 2.4398155 -4.2073298 9.763919 9.141706 17.373808 -7.590165 2.7817187 1.488166 0.19687147 3.921005 20.725256 18.386282 -5.1710033 -8.75907 8.501492 9.330283 -3.6773021 1.3156672 5.847676 2.1543415 14.399033 -12.348623 -8.001096 -1.2535148 16.678276 3.147588 13.94767 -13.842951 26.968065 -6.085667 2.58593 -27.288216 -5.376436 -5.045987 13.970741 8.360158	Alpha-Neup5Ac-(2->3)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc is an amino trisaccharide comprised of alpha-neuraminic acid, N-acetyl-beta-D-galactosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
439435	-1.6847034 2.3757944 -0.9573938 -2.719225 -0.11082377 -5.8380857 -1.3772922 2.0656896 -1.3512931 1.1093006 3.798626 -5.057085 1.4754153 3.9661872 2.8218865 0.2402437 1.9010663 0.36350986 -7.3839717 3.298273 -3.8231313 -4.6374536 -0.18297437 -4.9271345 0.4221328 0.18105406 1.0778586 4.2176156 -2.3934765 -1.8558453 -0.58003384 -1.9257561 1.9810367 2.4665234 0.3506907 2.9945838 0.471061 1.8609358 0.26330096 1.6939294 -2.2088308 0.2658378 0.3866328 -3.0037549 -1.5306983 -0.71030676 3.4947348 -0.64932466 -0.396794 5.23778 3.50891 1.6647902 1.1037222 2.7968016 0.37426567 1.0554688 -2.6331062 -0.608661 -0.89163345 -0.94135517 -2.0580547 -2.6262975 0.64917207 2.131131 -1.3198596 0.31459048 1.6811059 0.22934334 -0.6755861 2.4053001 2.294831 1.3182169 -1.2694672 0.8555714 -1.9404352 -2.3881118 -3.0159235 3.5078442 3.1822371 3.7018921 -0.58214295 -2.6528578 0.12128633 0.055152267 1.1034524 -2.0582151 0.21378079 0.40750718 5.3505063 -1.1985955 0.038446672 -3.1862328 -0.52205783 0.8773879 1.043567 1.5444696 0.59851086 0.10581066 -4.898347 0.04687564 1.7639596 -2.1564493 -4.7930303 -3.0495586 2.56328 -0.09937616 -2.0026762 -0.30346102 0.8345699 -0.34424305 -2.5399027 -2.7222083 -2.284635 -0.1399687 2.8198931 -2.4348183 1.5336599 0.5127127 1.4276587 4.00336 1.5761492 0.84945166 -4.3231254 -1.3088768 3.787639 -3.3412 2.9439197 5.303278 -1.9261009 0.24723491 3.063094 1.5314028 -5.1293206 0.20763282 5.7207475 2.4862745 -1.8774569 -2.1731205 5.572315 1.8259219 -2.2965276 -0.34354803 -0.22173065 3.6182334 7.0993524 -6.543869 -1.1642951 0.8101935 -3.5146787 1.6295433 4.1814623 -2.2465987 -7.8240952 1.5637678 -1.2861447 2.0001268 5.017288 2.1624749 0.9824155 -2.8859541 -2.993945 0.629766 -0.6310075 -3.0272896 3.52262 -2.2740393 8.161742 1.8598589 -1.6659272 -1.7380233 -0.74625015 2.7508845 3.587914 -0.8884848 0.1366911 -1.1771026 5.530469 2.0992076 -4.500777 -1.6252863 3.6416273 -2.361312 -6.570738 -0.20425145 3.650885 0.12080076 -3.4143758 1.1523292 0.45925122 2.0943062 4.5349517 1.807021 1.1928179 -1.717516 -3.2100587 0.83445823 2.1642566 0.23982126 -0.41288856 -2.0272036 -0.83284557 -3.8267255 1.4919031 1.5113845 -0.61470693 -0.94877434 0.13223034 -0.5089383 3.74272 2.0310893 0.6210865 2.7466564 0.26110336 -0.19008692 2.3533804 0.46486336 -3.8559742 1.0430723 1.842359 -2.5906255 0.32486275 -2.3676863 -3.1882646 1.3044755 -5.4969387 -0.39611435 1.6765838 0.7161727 -1.1998942 -0.8373281 2.149638 4.9369807 -0.046413377 -1.4802969 -1.2260702 -0.18489425 -0.45143652 0.44928485 -1.0405123 -1.4505199 0.12083137 -1.7665446 -1.2531918 0.07491709 2.322975 -2.0063934 -0.01026687 -0.9547597 -2.2322721 1.58489 2.2203178 4.15244 -0.12384096 2.0759494 -2.693128 -0.81273854 2.2457278 -3.9538295 0.31314224 -1.471549 0.2827252 -3.7058654 -2.440908 0.8356546 -3.532793 0.25709248 1.7326517 0.2965629 2.0707157 0.62530917 1.5185978 -0.70176846 -0.69984996 5.3608265 5.708427 -0.6881738 1.0823936 1.842285 0.3531792 -0.33477664 -4.6367226 -3.0235417 -1.9584756 3.3391972 5.1205287 -2.8027816 1.6892444 0.118579105 4.4313645 1.0711001 2.6956398 -0.6426937 4.0742893 -2.1284919 -0.20989344 -3.2618458 1.4712853 -1.7062052 2.7569394 1.8009489	3-(3,4-dihydroxyphenyl)lactic acid is a 2-hydroxy monocarboxylic acid and a member of catechols. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(3,4-dihydroxyphenyl)lactate.
64143	5.6047716 8.9165745 -1.426547 -8.877411 -2.5154712 -9.48115 -10.005664 5.358379 -7.5803804 5.669587 10.923069 -7.0856175 0.8978465 9.087293 3.1050558 -1.513885 11.448204 1.5296158 -12.617076 8.77962 -9.650211 -3.594299 -6.030506 -12.214875 -5.546986 -0.67108357 4.3767953 16.483128 -4.745142 -7.4462376 1.410791 -0.5393638 2.148862 12.342522 7.1347237 7.0527334 5.3433394 3.6256974 -2.0848339 2.7651038 -6.646205 1.2426144 8.264449 -1.5760547 -5.536042 -2.5910378 11.351433 -4.3721294 -2.5426326 8.043281 12.340488 0.053779252 5.3353524 2.83597 1.7542081 2.7246552 1.3903681 -1.3966206 -6.5520916 -1.1753529 3.3258252 -7.9773536 3.3924234 11.90643 -4.225993 1.0358467 0.72297955 3.1462471 -1.8351488 2.1353567 -1.119997 7.531061 -7.304663 2.0325782 -2.4163818 -1.527625 -8.099193 8.078253 8.142292 9.51562 -6.5509014 -3.5076895 2.7963567 9.863709 1.6189414 -9.746519 5.259748 -3.09527 16.658976 -4.853603 -1.1538521 -6.3613863 -1.1469686 7.2730026 -1.654479 7.296244 -2.3100386 0.832002 -6.6983547 1.8955601 0.56170005 -5.033334 -8.050535 -4.1467953 6.547751 -0.19565819 -8.186125 -3.002504 -2.0551229 9.174958 -6.349336 -8.687081 -5.6601434 -1.761788 7.258434 -9.52778 1.4509864 5.1368046 5.7958345 9.883096 0.84179604 1.1935146 -6.1431336 -1.8061317 10.414526 -13.34016 14.216234 9.128548 -0.8383374 7.2269764 9.487391 2.959226 -16.351599 9.198861 10.387242 1.765268 -1.6101238 -0.95124817 8.227223 8.26072 -4.1782365 -4.4381475 1.8671008 8.511806 13.905267 -13.256584 -5.4367795 11.350282 -10.590044 3.67741 7.0892725 -4.183035 -14.086087 4.904418 -0.8912394 -2.4735587 3.6671453 3.7507505 5.933074 -10.679449 -9.867866 -1.9683846 -11.948267 -7.782547 -1.3573456 -6.435467 19.949776 10.365025 -6.0953965 -5.6711955 -4.6031494 0.93997765 8.197916 -1.3256406 2.119563 -6.152624 8.978141 10.529955 -11.97379 -2.281846 10.950466 -1.2158048 -7.2882166 4.379525 6.097714 0.001050666 -5.192137 1.2689773 -1.3539872 5.6629405 12.011925 1.1540942 1.8256652 -8.290449 -5.1696577 1.5031285 1.4630351 -3.0604668 2.7169793 1.4964433 3.1368077 -8.622298 3.2673268 6.380263 -0.5494855 2.9160821 1.8993075 -0.37923622 6.927071 6.4004555 4.285791 4.831819 0.31661978 3.079873 6.217369 6.4192047 -5.4166718 -0.7582234 -0.5180184 -1.0980494 6.9481907 -8.257972 -7.335814 -4.131824 -12.138266 -1.8695532 2.7605424 -2.8960156 -3.3021207 1.7903844 0.8827306 6.7259927 0.34915707 -1.0270646 1.7410953 4.2624745 -0.052196816 2.7804344 0.74090207 -3.6128156 1.6985344 -5.1826854 -3.9732862 -2.0566492 -1.6775717 -2.076816 4.695468 0.41629618 -9.649068 3.6966858 8.471652 10.738263 8.963359 0.953429 -6.331503 1.7071918 7.651166 -9.359159 0.15235302 -5.108848 -1.8199753 -0.67153925 -9.280146 -0.91367626 -7.80686 -3.0576825 0.8816665 1.3454844 9.751601 5.5606513 1.4976465 -3.5477738 2.1938884 10.201965 16.682398 -8.469954 -1.2705864 1.8371898 -4.2480044 -3.399662 -12.743633 -8.031162 -8.293881 6.861695 7.252497 -4.8532963 -0.98339915 -3.7661846 9.720139 1.092795 8.664078 1.3061876 14.9488535 -7.3271465 -0.00071792305 -13.856759 1.5138665 2.6114771 2.006966 5.5258274	Nelfinavir is an aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties. It has a role as a HIV protease inhibitor and an antineoplastic agent. It is a member of benzamides, a member of phenols, an aryl sulfide, a secondary alcohol, a tertiary amino compound and an organic heterobicyclic compound. It is a conjugate base of a nelfinavir(1+).
15942893	1.91248 6.175033 -1.4693518 -0.66405344 -3.2734115 -9.777505 -7.8059745 -0.69303465 2.1009822 5.335271 3.967998 -4.3809376 -1.9991156 8.624692 1.6998397 2.1776845 7.520282 -0.31529063 -9.322792 6.24725 -2.477747 -4.3834486 -5.9357333 -3.4335582 -3.9950278 -0.02541776 0.9309659 9.918577 -1.1146365 -6.0916758 0.9822597 -3.4215112 -0.7001226 5.070593 7.0731144 -2.2939684 0.034637123 5.711114 -3.9381704 -1.9914385 -5.439576 6.113887 6.1291366 -2.1813772 -2.6303277 -5.5903797 2.5211751 -0.009479243 1.1987206 4.799417 6.5017514 -6.543603 5.460544 -0.877368 1.8695757 -0.8458745 -3.7574964 1.2602041 -5.8857384 -1.0398835 3.9536104 -2.696095 -3.0958188 11.073166 -3.131386 -1.7514141 0.5668196 1.7010251 0.6207093 -1.6721607 -3.6633341 3.3550673 -4.2443686 1.3359294 2.8411338 -3.4125254 -8.212269 9.236251 4.5824394 7.439901 -0.5517826 -2.1844919 -0.4371378 6.919459 -1.2357538 -5.734873 5.296873 -3.2450485 10.706617 -4.927656 0.2248348 -1.061437 -0.29466382 1.8056656 -3.491608 4.665859 0.3233348 1.1445266 -2.9355586 -3.810988 0.3324251 -5.4543614 -8.569081 1.4665694 5.21088 3.7584257 -0.5952511 -8.467435 -4.555928 6.9247684 -1.6177404 -1.3806477 0.636548 -3.2697685 11.700885 -6.5748453 1.3086663 5.7693367 5.634935 4.38615 0.9652716 0.76990175 -4.1766644 0.20874444 8.613559 -12.105874 10.589433 6.1213994 -2.0004957 7.959675 4.6132383 0.6260448 -11.324652 7.5202775 12.227206 3.2688408 3.2543309 0.16664872 5.4883466 9.316738 -3.8533497 0.7371139 0.469541 0.43033853 9.8201685 -4.7354445 -4.9752784 7.547554 -5.96366 3.1756952 5.182798 -0.7572189 -11.008848 0.29873964 1.0962452 -0.22163637 6.9194055 4.855366 8.23354 -5.4957204 -10.827813 -0.37102306 -8.066091 -3.0088577 -3.7877212 -3.814728 15.320333 7.2343087 -10.548456 -2.3349218 1.8166549 4.816068 6.8095446 3.8073957 -0.58347607 -2.1713524 4.446054 10.384189 -4.4169965 2.4846354 0.88986087 2.8896303 -8.079526 -2.6563175 4.098786 -4.0526476 -3.529686 1.6024449 -0.41116834 2.5141249 8.206328 2.4207027 1.3663894 -0.510143 0.78783494 1.9966972 5.261683 0.5768825 1.4321164 5.637356 5.3795805 -4.793256 2.6693494 4.880939 6.1830206 3.934264 4.13504 -2.3528156 3.2631295 5.558346 1.8573867 -0.26812384 -2.1887512 -2.2899277 0.37005618 5.0060143 1.0314014 -1.5558497 -1.1052016 -2.5349798 3.191832 -9.203258 -3.525701 -0.45926544 -6.660009 -4.7367578 -3.1584547 -1.5068629 1.7903236 2.295909 6.007336 3.916334 3.3168998 0.60776913 -0.36424467 2.196961 2.7330213 1.8813775 -4.727272 -3.6626318 -2.3570588 -5.121348 -5.148804 2.3647199 -1.4202342 -2.53759 1.5758858 2.1395662 -3.2717838 -3.2319121 5.475757 5.6345606 -1.310498 -0.46625352 0.21345033 4.396511 1.6878134 -6.3741865 -2.30369 -0.43292004 -2.2915514 -0.54500747 -4.980219 -2.008212 -6.037643 -2.1171436 -1.5524365 -1.116316 4.2274776 1.9741919 1.0765792 -5.7516856 -0.9313703 8.19156 10.044505 -1.0594653 -0.06361371 -1.2182845 -2.8052263 -3.341236 -8.222509 -4.667782 -4.3251257 3.8532267 1.8423189 -5.963702 -1.8103358 -3.0499861 5.580372 1.1615075 2.2363858 -2.7154586 15.244261 -2.9312487 0.9393456 -10.850908 0.8884618 -2.3422408 3.277694 6.550805	17-O-acetylajmaline is an acetate ester and a hemiaminal. It derives from an ajmaline. It is a conjugate base of a 17-O-acetylajmalinium.
36402	-1.9663136 5.0129943 -3.8029416 -2.5736382 2.2681446 -4.439692 -8.953187 -0.23456356 -1.9276313 -3.6444259 5.8343415 -3.776938 -1.8101081 4.9791927 2.142702 1.1244688 3.1334143 0.24983376 -10.483419 4.62282 -5.1239376 -2.7033873 2.7687309 -3.983608 1.2977344 -0.5104629 -2.8492994 5.7187276 1.6616135 -2.644781 -3.0137446 -2.9440312 7.3082385 5.1191053 -0.8732699 6.535377 2.8271768 0.32063618 1.5808462 -1.9089031 -3.9927204 -2.2168252 1.6804353 -6.8584766 -1.4831024 -2.5139885 7.226531 -7.2737265 -0.48906437 2.2369761 4.5246925 1.2068404 6.6231556 3.3570738 0.40800035 4.239987 -5.647129 -3.7186005 -6.8643103 -0.7895155 0.47180623 1.9923552 0.7213404 3.6672323 -0.9690741 2.5701013 0.56844425 4.5052195 -3.2690995 4.625673 1.9861472 5.477327 -0.23562235 -2.3412511 -1.4943609 -1.0828182 0.50075996 5.7362103 8.638417 7.701133 2.9446144 -3.1894963 0.34063327 -1.340241 -2.2259636 -1.8035603 -0.17018396 -0.59965456 7.8382173 -0.36129034 -0.073266536 -5.861843 0.3763692 2.3395 -0.2430957 3.7717512 -4.0309424 3.3400276 -6.9128175 1.1729547 2.307892 -2.905729 -6.1894116 -2.4114609 2.6854684 0.80994886 -0.07257995 -1.1485279 1.1320809 0.42309037 -1.3495326 -5.904233 -2.5499144 -3.9424875 3.3810277 -3.5742536 2.903708 2.2712247 -1.1919338 3.1025207 2.2823567 -5.4085207 -4.6297355 -1.4022702 5.286772 -2.5131295 2.6832216 1.3334897 -0.37739742 -0.58308834 3.0055919 -1.7726372 -7.8732677 4.742076 6.766935 4.30341 -1.2403324 -3.7924857 1.3068161 3.5857272 0.64267486 -0.9209156 -0.68188584 0.38415486 6.1741433 -7.923663 -3.006967 2.8357174 -6.191063 -0.98448265 7.371025 -4.249345 -8.995874 1.2313254 0.60741603 0.096825615 5.8198023 -2.269348 -4.627133 -5.814958 0.8245057 -0.99612176 -4.960128 -1.9675833 3.340101 -4.4493837 11.422648 3.6084173 -3.310941 -2.5237372 -3.2949681 -0.7629774 7.443405 -3.8711488 3.9932995 -5.1138496 2.4178665 -5.4416156 -4.17571 0.39072356 5.0864177 2.0983734 -4.142005 -3.5896413 4.57705 1.4628913 -8.144419 4.2519226 -1.6063821 -0.9299349 7.296243 -0.07377279 -0.8420957 -1.905375 -6.3780174 -3.1429648 2.9670863 -4.653817 -2.283904 -2.0241194 4.004011 -9.614685 3.3608787 0.5947323 1.0245743 1.1378794 -2.0735717 -1.8813227 4.755283 -0.6738237 -5.349149 9.011766 3.5784848 1.4507003 4.8414626 -0.46071577 -2.631253 0.000790216 -3.0967715 -0.8185187 4.807193 -9.149912 -4.218759 -2.1494286 -2.6528955 -0.5499454 5.3910046 -10.0423565 3.8092709 -4.227876 5.036395 7.560836 4.3761683 0.19544226 -2.2306426 0.24521105 -0.098108515 0.10185504 -1.4355274 4.1591105 -1.358359 -7.685227 -2.1605713 3.9082665 -3.311345 -2.1225607 5.8384356 1.013931 -5.559181 -0.3256796 -0.0704728 4.756516 3.9553862 -3.697765 -4.397949 -2.7114062 5.2960687 -0.81390333 2.8710554 -5.883992 -0.6025714 -0.33233726 -3.7962832 4.487143 -6.529869 -2.5700967 -2.2761266 0.7080349 0.87487286 3.995368 3.9417837 -4.5211 2.0410311 8.7338915 9.643006 -5.8006463 2.4426405 6.724844 -3.0041475 -0.7709318 -9.199106 -6.762445 -4.382293 5.9508185 0.7978031 1.1933374 4.610128 -1.5429859 2.2327964 -3.1281269 0.46131015 4.6318765 1.9814764 -5.0903535 5.834624 0.36102828 2.69985 4.9142895 -1.3965181 2.4778337	2,3,5,6-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which one of the phenyl groups is substituted by chlorines at positions 2, 3, 5, and 6. It is a tetrachlorobiphenyl and a tetrachlorobenzene.
4283	-0.1810962 3.1813211 1.7073281 -5.312505 6.738451 0.9560838 -2.727171 5.3767996 -5.7115917 4.6364393 5.6711283 -5.0869675 2.4684973 -2.191591 0.93408775 -5.492687 0.1693469 -0.29700375 -7.3091445 2.0290992 -6.342851 -4.7732515 -4.404974 -10.569113 -1.5598254 8.317297 4.5916376 5.33428 -4.664136 -5.9478445 -0.0934403 -4.2303853 -1.5675842 6.3500896 2.530196 5.316532 -2.0564196 10.608251 -2.1810324 5.823735 -3.9618323 -6.525494 -1.392904 -0.5329071 -6.657501 -0.024747707 1.2639774 -0.1621272 -1.1494818 7.038559 2.9182734 3.2137094 2.9228015 4.320924 2.6890697 -4.9172773 4.8277044 1.5031036 -0.51520467 -3.4675343 1.2086111 -2.691425 4.9004617 4.5592446 4.0339737 -2.7701294 1.7293273 0.5508467 -1.3454993 -0.29548433 0.443038 -1.2954565 -3.5136347 3.4675546 0.5101319 -0.052119188 -0.2334026 1.7874993 3.0492997 1.6120254 -6.0735364 -3.0081255 -3.334132 5.1876574 1.0197268 -0.5987459 -0.6337465 0.53562117 9.730508 -3.6316042 -0.013767898 4.3216553 3.0789132 2.2608786 1.0711517 -0.12035778 0.49059668 -1.181017 2.8254395 6.7449017 1.6092072 3.5636373 -3.9129543 1.041389 -3.3187695 2.5911334 1.4231224 0.84158885 2.5304222 8.075184 -6.7921934 0.17322308 -6.409413 -1.4888282 3.555737 -1.923125 -0.74180496 1.7102091 -1.068022 9.105356 6.682935 1.3063617 -4.5360622 0.048966262 2.5838902 -8.551526 4.8293056 2.9764948 1.0629437 8.432575 8.865409 -4.606357 -2.5328565 4.537657 3.8872895 -2.7989483 -0.4772819 0.8622352 10.367484 3.7362914 -2.9759696 -1.4707475 1.1209584 5.2027044 4.7620544 -9.744831 -3.9287264 8.107531 -8.23917 2.2236702 2.7627866 0.6030196 -1.0055413 3.9274132 -4.5985374 -0.6744819 6.774437 5.2873106 8.187513 -3.4277968 -6.2522573 -1.3522195 -6.3931327 -5.686777 9.979572 -0.897044 2.5773387 5.871251 -5.178019 1.7670476 -0.28978458 3.6115704 -0.5707441 -0.4452551 -0.57718885 -1.3044463 9.017506 6.4060225 -11.4216175 -10.719122 4.007085 -0.52062774 -2.4400775 2.149318 6.034165 4.8964567 1.2646103 -0.8497486 3.133696 4.4493403 2.2238321 6.8627477 -3.5058203 1.100829 -2.1668706 1.4367931 0.5919752 3.417057 4.0834775 -1.2121696 -3.3935435 -4.9314914 2.8927357 5.5654926 -2.2109573 -4.057571 0.05851282 2.3786864 0.09742485 1.7544122 -2.9922757 1.5104495 4.205587 -6.3839364 2.077681 1.4037349 -5.9990697 -1.4745777 1.5956434 -0.5093626 0.22207469 4.6306133 -4.541389 3.9560814 -8.580353 0.8882604 -2.2669275 1.4158762 -0.834454 2.7976408 -4.9640436 -0.30713788 -4.7583227 -4.684656 1.8178895 2.0829592 5.880029 1.0573249 1.3280292 1.5174057 2.0601916 1.104206 3.17293 -1.2447906 3.282056 0.7606274 5.201851 -3.6185343 -2.033119 5.1961756 7.5544043 0.698275 2.4288442 1.4014628 -3.826091 -4.4814773 5.3283315 -4.8541875 -2.7029827 -4.920028 3.8500493 -4.4959326 -3.6349196 -2.6250777 3.5157301 1.0131627 4.653505 0.6435899 7.930324 -1.9858046 -1.5866468 -0.814982 4.018323 1.3383408 3.8598378 0.599228 -2.3776836 -2.428786 5.0807767 -0.3535176 -3.1781104 -2.5142927 -2.3676696 -0.48950914 9.625028 1.7130114 1.7055382 1.392391 4.501323 -0.48887298 7.620173 0.57137716 2.7368627 0.37884 2.367163 -6.272653 3.0330534 0.80693173 2.5994027 3.0384777	N(1),N(12)-diethylspermine is a substituted spermine that is spermine in which a hydrogen attached to each of the primary amino groups has been replaced by an ethyl group. It has a role as an antineoplastic agent. It is a substituted spermine, a tetramine, a polyazaalkane and a secondary amino compound.
5280877	4.479343 10.624938 -0.2919793 -7.275349 -3.1935425 -8.639452 -5.6642175 4.861516 -8.477691 6.2979393 8.53454 -7.8090134 3.8455367 3.2368062 2.0926151 -5.4715333 5.95371 4.2650285 -15.08749 5.521467 -3.978117 -6.386755 -2.1535048 -10.613073 -6.836266 5.3467045 6.7991858 11.893925 -6.6436563 -7.792059 -1.5767306 -3.7773983 -2.4545605 7.039106 12.670175 8.733647 0.009883478 6.954702 -0.72447705 5.843262 0.2753098 -4.3912516 -0.2002369 0.35775608 -9.652939 4.130582 -1.2814649 2.1599116 -3.5367815 2.8618212 7.15703 5.9553967 4.9662037 6.41599 1.2191229 -3.679324 -2.2865632 1.7768762 2.7134163 -5.7326827 1.3107831 -9.096201 0.586226 9.521932 0.7322853 0.7343883 3.8524103 0.15652627 4.761403 -7.588566 7.284822 1.5422646 -6.8278146 1.458489 -2.692468 1.3585106 -6.543775 6.8901205 3.527744 4.9584413 -5.3880386 -0.9972069 1.963862 9.744186 1.890724 -3.6422918 -3.4825964 0.26914898 10.246664 -4.9168677 2.7963347 2.4259305 6.886961 -0.49075395 -0.817567 2.3658752 -1.5385349 -0.86378586 -2.188384 2.5210729 5.0955725 -0.042927265 -7.3011737 -4.708559 -4.6082373 5.416859 -4.9115224 3.1966515 3.5024955 5.5462008 -5.51838 -0.6087763 -11.11758 -4.9425735 -1.3402773 -0.84930617 -6.4704146 7.8359027 4.61226 10.97912 10.63727 0.8075284 1.0732238 1.9427787 6.628148 -14.768523 9.120958 11.771211 -5.91297 5.8941603 9.648069 -3.6073203 -4.512324 1.6391197 8.422057 -6.861529 1.1472478 0.5047929 14.857395 2.1307116 -2.3778226 1.0404844 3.5067708 7.2382913 9.619713 -15.947624 -4.986596 7.4800262 -6.8990374 -1.1259149 -1.1036109 -3.49922 -10.918728 4.3082814 0.63689387 -0.89635384 1.4674797 10.07112 13.75926 -1.7909701 -11.722596 7.5480833 0.6938044 -5.5474234 7.5058928 -0.6027608 6.351267 9.006123 -2.8625765 4.7106013 -1.5259776 9.982504 -0.34333202 2.1118896 -3.5914097 3.0443075 13.838643 5.0589013 -6.623416 -7.135257 3.6122744 -0.034683898 -10.453612 0.085017264 6.966383 5.019266 -6.194756 -2.2574208 3.9482021 7.3711658 5.6331005 11.731168 1.7410501 -4.889469 3.5202253 6.3039684 7.9239273 3.368808 6.50939 0.7139041 -0.10689464 2.458573 1.311516 0.44443896 2.325439 -4.9193573 1.92543 -5.2527013 6.1767406 -1.8289766 0.69430304 3.9192884 6.2748084 -7.889185 5.623388 -4.0353155 -1.7016313 -6.3961377 7.6388817 -3.6576433 -2.4264772 8.527467 -4.9610677 5.5223737 -14.546807 3.591565 -7.648632 3.0342019 -4.133493 7.2593675 3.3447633 2.3728423 -0.3711107 -4.01647 3.5664518 -3.4920578 6.040614 -3.7133713 -7.314931 -8.864784 -4.145514 -2.1320117 0.7688806 -4.979916 2.5518854 4.133511 -4.2451653 -1.1556947 -5.515849 7.6207643 8.985716 2.1218789 -0.5850349 3.6259215 1.4756705 -6.0730815 10.777337 -1.9454108 -8.199041 -4.7240167 4.937855 -7.370347 -3.157864 -3.6570635 1.3647428 4.4855976 9.988018 -3.1490407 7.469055 -3.8368573 -4.206292 -1.2601854 0.94366455 2.4553952 1.6980582 11.5706625 -1.7457281 1.7876868 4.381619 -4.6422725 -8.974506 6.516386 -2.0157216 2.2119765 7.8064632 3.9844117 -0.44445634 -0.7434098 8.970729 6.4409895 7.319446 0.8148341 5.1623797 -2.3642578 0.070402846 -2.8743534 1.3140922 1.9844168 5.610808 2.8517938	20-hydroxy-20-oxoleukotriene B4 is a member of the class of leukotrienes that is leukotriene B4 in which the terminal methyl group has undergone formal oxidation to the corresponding carboxylic acid. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a leukotriene, an alpha,omega-dicarboxylic acid and a hydroxy carboxylic acid. It derives from a leukotriene B4. It is a conjugate acid of a 20-hydroxy-20-oxoleukotriene B4(2-).
444485	3.1368837 15.938196 3.4579117 -4.782647 6.017462 -20.976122 -2.402531 12.298636 7.120606 10.225647 11.044574 -11.440261 -1.6448995 7.826822 5.370969 -6.4460697 7.042645 -1.7293396 -28.509806 12.039233 -16.45253 -14.011895 -16.509314 -12.214951 -14.024157 4.7538705 3.170966 12.312925 -4.6007357 -11.895666 0.9321069 1.3655452 4.010154 13.062647 15.887731 5.5454297 4.2098465 14.34368 1.125412 1.8245149 -11.042601 1.4261577 -5.8693485 -6.405332 -14.319609 0.43871385 5.826248 1.587629 -1.8049679 9.035538 14.856479 -0.5940157 8.672786 8.263441 14.723099 -2.521395 1.735321 -0.081616 -6.4491096 -10.717819 4.0597625 -7.38078 10.861367 9.828525 -5.7695613 -1.5227468 5.4431567 1.7439374 3.985925 3.0856602 0.38157552 6.943682 -17.896675 6.872163 -0.90139 1.7767732 -15.015738 7.1378355 5.0735555 5.3899465 -6.5678625 -8.362818 -1.4877977 7.820673 2.0103831 -1.7374482 11.40095 6.4606643 11.793046 -8.243242 -3.8925362 -2.8485212 4.5840797 3.5173783 -4.682027 -0.042655963 11.381523 -1.354926 4.0552244 2.041918 8.473781 6.751502 -9.668274 -0.43764183 2.232985 -2.339504 1.683321 1.0601114 5.1946764 18.048384 -13.87882 -3.371998 -8.405645 -3.468608 13.149486 -3.061913 -1.9350433 1.7635307 10.679298 10.441037 14.466822 -2.494005 -21.434973 -0.71061414 8.764857 -17.874144 23.736927 11.286565 -3.081944 17.74425 8.975577 1.4886892 -15.362335 15.790498 23.804792 0.3278511 5.126427 -0.43226138 23.177551 13.875141 -2.5837078 -5.6036077 6.475154 13.632848 22.462164 -17.684015 -6.188814 21.78586 -21.2882 3.4961505 13.430808 0.34454632 -19.717894 4.77482 -6.082811 4.344685 18.278297 16.370342 19.115208 -9.644076 -9.825671 -0.96339655 -19.218716 -7.2973557 6.9805737 -10.305048 26.958382 8.848712 -11.059925 -2.9600809 5.3368473 7.314173 10.90176 -6.739334 1.3376973 -5.1896296 19.327188 7.8937235 -1.4092003 -2.056568 0.9978218 -3.2808635 -4.039861 -1.1231209 13.4615965 -0.21249257 -0.17411399 -3.9249122 1.9419177 -3.073131 14.885434 7.8835015 1.8138566 -3.3403327 -4.123564 6.927507 1.798274 -4.2895303 -1.7244551 -1.7202717 -4.4309506 -7.5291805 10.973732 14.287474 1.3745991 2.2414348 1.5894678 -3.7682972 9.122352 11.25432 5.072206 4.9513106 -0.9532183 5.7143908 0.6713604 12.199109 -3.5602174 8.372376 9.031868 -1.5672703 -1.0599358 -9.660648 -6.611552 6.5959363 -12.592824 -10.436443 -5.753824 1.5009755 3.0152044 -2.80538 -1.8574953 9.645441 -5.8862205 -3.9131064 -0.28804022 2.1322806 13.566062 -2.254097 -2.7690396 -4.399835 5.4914217 -1.6162468 -2.4258056 -4.2937217 10.109525 -0.9627602 1.0927291 -7.682508 -3.3052995 -0.5625887 11.982169 8.741884 5.9212337 2.2018895 -2.771349 8.181575 2.2180395 -18.721067 -3.6081595 -1.4811037 -4.4710793 -7.4209356 -2.8451607 -0.6288402 4.3363185 -3.8593776 7.526174 5.3210073 7.294092 -4.787499 0.5589997 5.9514704 10.372812 -2.5252767 19.838497 3.8429627 -1.5968962 -9.22138 -1.0133998 3.6536148 1.5632449 -5.507223 -6.839914 -0.23168433 11.184508 -10.468757 -1.7879761 -5.752905 8.159397 -5.2942533 12.752563 -4.9413486 14.117999 -5.320751 0.5944037 -15.456706 -3.201764 7.2287626 6.262654 5.759899	3'-dephospho-CoA is an adenosine 5'-phosphate that is coenzyme A in which the phosphate group at position 3' has been replaced by a hydrogen atom. It is an intermediate metabolite in pantothenate and CoA biosynthesis It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a 3'-dephospho-CoA(2-).
54238576	-3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050888 -18.814167 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.470147 2.0028827 -7.3593216 3.0551581 -2.3432438 4.1032004 11.104005 21.169403 0.19313955 -6.791571 12.531484 3.3900175 0.27957857 -14.058364 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604293 12.765242 1.8578577 18.888317 0.13692938 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356168 1.573558 6.682793 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320815 5.235711 0.20912445 -8.515176 -20.865133 13.982512 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194479 -0.50835365 -0.63993895 4.3442273 -1.9256669 -6.2689633 10.866376 4.1968827 -0.30989927 -4.5699625 11.990113 -0.7918538 -17.53771 -0.68950176 11.661287 5.105915 -1.4943488 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235925 -0.11029625 5.890707 -15.353362 20.516407 26.683117 5.5546026 6.699165 -4.364278 19.973494 17.067009 -10.590508 0.04394277 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.1148357 -12.43861 5.012711 0.21614577 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042692 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.9727205 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.791122 -12.452092 0.31195474 1.3533102 -4.8303947 4.3246765 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937423 1.5452788 2.6700692 2.8579865 1.4173591 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276873 -2.8442116 0.79358363 -0.20725217 10.266161 2.808643 -2.8236964 -9.599148 -4.775314 -6.601723 10.438602 -3.0960484 0.46708816 6.4870367 -8.092991 -2.9375007 -1.3452017 -0.98474777 12.499078 -5.117874 -12.32497 -11.976738 3.8907154 5.6877527 5.9479184 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162158 13.570318 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291193 -2.8568513 10.682803 3.3170168 1.9003752 -8.680937 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.244109 9.2020035 6.9119062 12.634853 -2.5598238 1.4023803 1.0362085 1.3544111 1.3557963 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277057 -3.5611424 2.8585973 0.028369352 12.695848 -11.488305 -7.4234776 -4.991064 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino trisaccharide comprised of two beta-D-galactose residues linked (1->4), with the one at the reducing end being linked (1->4) to an N-acetyl-D-glucosamine residue. It is an amino trisaccharide and a glucosamine oligosaccharide.
24755547	4.543335 5.3116083 1.338203 -2.7541823 -1.3987911 -3.0803263 -3.5869486 3.3631902 1.1769193 4.478278 7.1654253 -2.7809677 -0.17185465 1.2294035 -0.14315264 -1.5097642 1.0738926 0.5972798 -6.7269425 2.9397345 -5.111359 -4.265463 -3.780458 -4.8427978 -6.8482423 -0.6825729 -0.96539617 6.0797777 -2.929302 -1.933158 -0.050661124 -1.6090049 1.6709204 3.934219 3.6592844 2.2674785 0.18431725 5.3784137 -1.4297906 0.9296704 -4.999507 -1.2604425 -0.8425035 -0.32286295 -1.32603 0.8981223 5.1797156 -2.3777468 -4.0034533 1.8395731 5.847888 -2.3878098 3.3648462 2.5581527 3.5582266 -0.20525555 0.9872409 0.18994863 -3.8893995 -0.48903263 3.131515 -3.2361553 0.280788 3.4953523 2.1916265 -0.16182925 5.0762863 1.4109141 3.6578622 -0.942057 -0.81107813 -1.0130543 -1.3500538 3.9357898 -0.3692977 -2.4776478 -3.291684 4.2161613 5.9080305 -1.0811082 -3.5566416 -3.6818807 -1.412301 0.5292814 1.5151273 -3.928258 1.4583632 3.2500596 6.9757714 -0.05980636 -0.8338636 -0.08995747 1.0883533 0.9200324 -4.4437375 1.424468 4.9782557 -2.9974577 2.3557463 1.859353 2.0286329 1.7174175 -1.9122428 -1.8089535 -2.014804 0.9160811 0.16520293 -2.7863216 3.252381 5.2974205 -6.6069446 -0.55921775 -2.0845249 0.9520761 2.7614236 0.087666854 -6.442226 -1.4730271 2.2044115 3.0615976 4.6307597 -0.7498178 -5.236081 -5.412404 3.3171093 -7.6167674 6.69955 5.82015 -1.087752 3.898537 -0.27956396 -6.0818157 -4.2293677 5.5891905 1.742747 2.6734588 4.0606456 -1.6697477 5.9444284 2.1372604 0.7776084 -0.5319962 0.015113801 3.4402802 7.0977716 -5.422734 -1.2466993 10.527733 -3.2854335 0.115968004 1.7255168 -0.1816837 -1.459487 -1.5738626 -0.23511986 2.9933608 3.7259703 4.6072135 4.016937 0.64457774 -5.0966187 0.0023542345 -6.148898 -1.2421541 1.256038 -2.3626146 7.1882067 5.895796 -6.5314975 -2.1624696 5.53581 4.4491615 2.3364403 -4.1112 1.907703 -1.4575638 9.3079 4.0500903 -3.309052 1.0175157 -0.42488775 -0.38269508 -4.643003 -1.0613601 0.034147277 2.7665558 -0.36365685 1.7514422 1.1973642 0.16214123 2.466739 4.895397 -0.5944764 -0.1220486 -3.3153923 1.1892104 0.52297294 -1.0086385 -0.29814166 1.4057069 -5.6100764 -1.7839453 2.552616 5.6608744 1.2855893 -0.7337042 0.61212516 -1.8079398 -0.07094701 3.859722 -2.1533065 0.09195465 -0.80433 0.20777205 -0.17089815 -0.1821552 -0.015597051 0.016553253 0.5524911 1.3790951 2.3715355 -1.5884606 -3.1655002 0.1279757 -4.3523917 -3.5519059 4.1590757 -2.569013 1.3365371 -3.1641083 0.6055287 4.443615 1.74559 0.93257445 1.6707053 1.9508446 0.8890743 3.0387003 -0.7602507 0.12266024 3.0334384 -2.4468226 -2.357348 0.036860548 3.2739935 0.22923464 5.6472797 0.78335917 -3.9988036 1.8126243 1.2021681 4.679216 5.286827 -2.2620406 -4.801009 -1.1509681 2.7140877 -7.60395 -0.31049854 -3.3295445 1.4817188 -0.6952304 1.0226574 -0.82154536 1.1476191 -3.060397 -0.50475323 0.8088517 3.9351754 1.6040663 1.4550732 0.2277528 5.114089 2.4343364 9.463691 0.7484315 2.3381147 -2.9542322 0.7362473 1.2932177 -3.8179843 -2.920656 -5.282412 0.76655775 5.129277 -2.2269979 -1.7254431 -3.0280075 2.8215652 2.0979192 5.696182 1.3295573 6.1561117 -3.6344147 6.6101527 -4.404278 -0.6132386 1.2492269 1.2190983 1.7205123	Glycidyl 2,2-dinitropropyl formal is a C-nitro compound consisting of methanediol having a glycidyl group attached to one oxygen and a 2,2-dinitropropyl group attached to the other. It is a C-nitro compound, an epoxide and an acetal. It contains a glycidyl group. It derives from a methanediol.
118797928	0.20255636 4.5925794 -3.7881954 -7.2266464 -5.840648 -3.920678 -4.9409704 4.4854045 -3.0934248 7.271662 7.911043 -6.0883336 5.3152685 7.3201942 4.9825706 -7.6070337 4.8205795 0.077004045 -12.455599 -3.291084 -0.20829213 -6.0791774 -4.8207493 -6.7233715 -3.0310805 -2.28013 1.0068783 14.032116 -3.876057 -8.743118 -2.8173902 -2.764323 2.9241438 2.6793232 6.7889295 5.59144 0.3978638 4.1682706 0.6856339 -0.54679507 2.7618718 -0.7402897 3.6057327 -8.533492 -6.044945 1.7794994 3.7333043 -0.70694137 -2.1210907 2.5470905 8.984568 -4.6189375 6.7961545 8.455612 1.3272941 -0.5862024 -5.3261223 -4.639287 -2.8280392 -4.3633513 5.245036 -3.6772053 -1.8632568 8.359194 -5.1038218 4.5108566 2.0943499 -0.79526985 2.5567303 1.1814626 3.0743718 2.6399372 -8.961929 -0.016231418 -2.0450234 -0.16876945 -6.222363 5.775389 6.0336094 1.9350796 -1.6907201 -1.878765 -1.3108809 5.573649 -0.3715492 -1.1947253 1.7559855 -4.3817196 8.134924 -2.7542446 -1.595227 -0.57558656 5.376633 -0.13653272 -0.08486911 2.477891 4.6018972 1.1401503 -2.478575 -0.9308414 0.31193748 -4.55536 -7.9637017 -2.4305637 -1.0467091 3.6959243 0.97193146 -4.2531953 3.58388 3.8436918 -3.3373616 1.1367586 -8.959948 -4.2853174 2.0781898 -2.3985338 -0.5654461 1.513635 3.8599758 12.209236 5.9354076 -0.39698362 3.6649337 3.2624638 4.5013003 -14.299109 7.8819203 7.7058563 0.29537058 6.3944454 6.526808 -1.8000848 -10.923912 3.3536878 10.619881 1.486991 -0.91227275 0.11214906 13.600875 10.072367 -5.898783 0.9296984 -1.71784 5.515973 8.380575 -17.84096 -5.0116897 2.843413 -10.267612 0.5940586 0.0502322 -3.3454657 -17.852207 5.6330366 2.6639915 -2.0168722 4.7244473 7.744615 9.434256 -7.802804 -7.9863663 3.443824 -3.3985858 -6.8807817 3.6505554 -2.7184148 7.433409 8.473446 -8.012656 -0.14159802 2.795115 7.412428 2.3411524 1.9881055 -3.1488957 -3.9414792 9.793815 6.490334 -5.6984324 -3.0704727 2.359574 0.12252845 -9.804251 -3.058575 6.055443 1.581512 -10.431908 4.9006553 -1.1550663 1.1284233 5.6313314 9.08167 2.1936066 -3.5435514 -0.51370215 -0.9526548 8.731345 -0.621103 2.1878777 3.694171 0.5604205 -5.1902766 3.811589 6.367871 -0.035657708 0.03734921 4.116901 -6.16126 6.268461 2.052073 -4.600903 7.287634 1.3615229 -6.29628 6.671204 -2.2019563 1.0137345 1.9853565 5.3243275 -0.69696426 2.6706696 1.0931035 -7.071829 1.4856642 -11.264794 3.3145492 0.91255 -0.5686068 1.8560983 0.17933273 3.0619853 6.402089 0.22808036 -5.122427 1.7983047 -0.5745145 -0.59622264 -3.9600673 -3.33117 -7.6728134 -0.9909976 -1.678349 -4.570267 -1.2303948 -3.4806066 0.37549835 2.5577164 0.9527437 -6.027689 5.12272 3.0339084 2.853213 3.5334785 1.0348902 0.03469561 -2.0272338 4.365188 -4.0573926 -0.72761047 -6.027242 -2.4789484 -8.889875 -7.4522634 2.0925415 -3.2613552 4.4394846 2.5440674 4.0235233 3.2625406 -0.7370839 -0.9748655 -3.309276 3.0860245 10.311443 3.5377054 1.4546224 2.2353208 7.9953194 2.4893918 -2.0161524 -12.206785 3.0052445 -7.8342576 3.1194546 6.611555 -3.3162045 -1.302502 0.45404866 9.833074 6.8741264 7.41085 3.8302677 8.591865 0.71899515 0.47431982 -7.433127 3.0231075 3.7244182 3.4739773 4.139126	4-hydroxy-2-methyl-3-oxo-[(2E,6E)-farnesyl]-3,4-dihydroquinoline-1-oxide is a member of the class of quinoline N-oxides that is 4-hydroxy-2-methyl-3-oxo-3,4-dihydroquinoline-1-oxide carrying an additional (2E,6E)-farnesyl group at position 4. It has a role as a bacterial metabolite. It is a quinoline N-oxide, an olefinic compound, a tertiary alcohol, a cyclic ketone and a tertiary alpha-hydroxy ketone.
53477632	2.8079026 9.337137 -0.3102274 -11.216727 4.8168144 -5.148646 -6.1781077 8.102592 -5.690689 5.4197435 9.362524 -11.026487 -1.8223083 -2.4920537 -2.5276306 -9.369217 -1.2941849 2.5338597 -15.118735 4.410834 -11.125035 -8.802735 -5.821354 -16.70414 -7.065758 6.680129 2.3788462 14.846377 -9.918799 -8.428646 -2.376467 -4.1050444 1.3565307 10.342959 7.762946 6.83884 -2.617529 20.506641 -4.263314 6.875194 -7.718789 -6.398078 -2.089563 -3.9088826 -12.738027 0.25295764 3.6667724 -1.7644216 -4.8659253 9.385567 11.56938 -0.82033837 4.9312363 3.6864707 3.9563735 -5.677492 1.7107307 -4.6891313 -3.1900456 -5.298233 -1.4919866 -7.560152 4.9574704 8.95215 2.2606428 4.248642 5.729449 -3.323713 3.1629095 4.654315 3.3063364 2.9734716 -5.1267543 6.8001814 -6.963192 0.7863339 -5.9987097 8.885558 5.4565535 5.9230824 -10.491715 -9.5525875 -2.9882812 0.91917187 3.5142972 -5.1016803 0.30542397 8.855223 20.70476 -1.08038 -3.6566784 3.3814147 1.8532832 2.88146 -4.602365 -2.5505278 4.634244 -8.742602 2.2769113 8.228783 5.97504 4.956935 -5.822105 -7.712389 -7.171002 1.4736489 4.5896707 -6.756763 3.421575 14.828152 -14.367882 1.5122727 -13.932846 4.603858 6.9504466 -2.293964 -1.5289838 0.82108843 1.4013302 15.772537 11.901074 -0.24384499 -13.577762 -4.707641 5.7099967 -21.968168 18.871553 12.70322 -1.0529374 8.813222 17.254532 -11.440371 -7.977574 15.080367 9.360395 4.061658 -1.0300752 -1.2042134 19.792011 4.3391604 -5.03365 0.57716376 0.20391652 8.723328 17.065289 -18.494186 -4.5760446 19.282202 -13.183211 1.9154439 8.770851 2.940195 -3.2125754 -0.54812896 -6.346498 6.566472 12.250342 13.161131 14.369937 -4.389655 -15.378259 -2.3047128 -10.261829 -7.9819703 13.635555 -6.1270986 13.149454 9.948048 -12.38719 5.277415 7.854057 8.893575 4.804338 -6.753775 0.819637 -6.3720045 22.489347 8.921232 -14.306922 -15.775503 5.0001345 -1.13078 -10.347274 -1.9245981 6.0335717 8.70954 -4.5608077 4.50072 4.6975107 6.220872 9.268668 13.444841 -2.2927756 -0.92195475 -8.735278 -1.118561 1.5649511 6.4237742 2.489259 0.9984622 -16.46183 -6.1160927 3.8995361 10.168336 3.2712438 -6.2761097 0.08801502 2.2106895 0.17653729 8.287145 -7.8891144 -2.6234214 0.9589931 -9.654312 2.0042622 2.5158346 -8.91843 3.123391 5.8113775 1.6575351 1.7484041 5.3038654 -10.4440565 2.6321692 -20.71749 -0.27004236 2.4336114 -2.2978895 -3.8606703 1.3179549 0.090694286 8.007062 -7.2157035 -6.749137 1.5999091 4.9083624 11.404575 1.716138 -2.3820698 1.1356672 10.484486 -0.30097634 -0.83699965 -3.9880874 5.850227 -4.0400543 8.071631 -1.3468901 -6.2828145 8.1820545 7.381241 3.5368164 8.418643 -1.1540157 -6.4396863 -0.5868292 9.203746 -15.4978075 -0.012448778 -9.0843725 4.5693073 -10.041095 0.8427391 -3.6989276 12.006842 -1.6634965 -0.09621419 2.626326 4.970661 -4.6141596 -5.172329 -0.40479806 11.602759 4.1702013 15.76424 8.121989 -1.1621878 -9.517791 2.9614465 -0.09178051 -7.4968452 -6.668863 -6.735382 -3.8714533 14.448925 -1.4994969 3.229421 -2.2945406 8.438809 1.2775853 8.680765 3.8453012 9.920949 -2.7029965 12.591981 -11.030678 3.2462173 3.496073 5.032839 9.011734	7-amino-1-(5-nitro-2-furyl)-1,8-dioxo-11,14,17,20,23-pentaoxa-2-azahexacosan-26-amide is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a polyether and a monocarboxylic acid amide.
135398641	-1.6617991 6.6752033 0.8446594 -0.7884648 2.3850787 -11.243779 -3.819507 4.2298 6.344676 2.1373467 2.3996656 -7.9814634 -3.3086703 9.435286 3.323791 -1.1003413 2.1629987 -1.6457534 -15.254762 5.5150585 -6.1365266 -5.783529 -8.524612 -3.5309813 -4.9969473 0.35890228 -1.6175355 4.093225 0.34406957 -5.2139354 2.1293879 0.29130593 3.0132654 2.6711812 8.928953 0.3518249 0.1744785 4.483185 2.502009 -1.7893466 -4.423029 0.15344301 -1.4683669 -0.57273865 -4.095638 -0.32230183 1.7781909 2.8551753 0.7204363 6.316912 5.816274 -1.9992249 4.705586 3.3274882 5.358663 -2.4435174 -1.184421 -1.1664312 -3.6431422 -2.7227216 -0.5648603 -2.6966496 2.6627696 1.3572311 -4.572707 -0.14230002 0.6616912 2.903668 -0.6841448 -0.7406924 0.123250484 1.6360621 -4.5162854 0.09198162 -1.444849 -0.5795699 -6.6481204 5.8192487 1.8757023 3.326737 -1.7279444 -3.7532654 1.395569 4.7138376 0.05157222 0.31894067 6.8982973 1.7302846 4.130052 -5.2364855 -1.658585 -1.8486186 0.73338026 -0.545777 -1.619504 -1.0862157 2.2301435 1.7258415 -2.3364754 -1.7112316 -0.058080323 0.024235226 -7.6021857 0.42571563 6.345416 -0.9287191 3.1353877 0.80537206 0.42988288 5.4818964 -3.601445 -0.54304904 0.14202 -2.776056 8.123517 -4.2892823 0.29736173 1.8069749 8.412378 5.7712555 6.783447 -0.52704376 -10.82404 -1.3013659 5.741349 -7.6018963 11.659404 3.8328815 -2.0121517 5.961543 2.5309906 1.6420157 -7.6202784 7.4008503 13.894185 3.0673985 3.7976909 -2.6049144 9.342659 10.141165 -0.8350599 -1.9047723 4.3035774 5.828833 11.528605 -3.6814368 -3.9118078 9.36682 -9.504053 0.68495476 7.0207896 1.2613887 -12.134456 0.49397168 -1.447441 0.69464475 10.16512 4.670367 7.92245 -4.8636355 -4.422008 0.2918741 -8.9642 -2.9717324 2.9673135 -6.7341113 15.384468 3.6346028 -2.9408276 -1.6914214 1.1346111 0.023469293 7.1833735 -4.8969088 2.169885 -1.1947399 3.558155 1.7251968 1.7871416 2.3796723 -1.546845 -0.13245599 -1.460862 -2.5168064 5.7612386 -4.4111423 -0.9250608 -1.8564408 -0.5818183 -3.5010965 9.371774 0.64930177 -0.28747538 0.21762067 -3.2604904 3.0865324 -1.4326669 -3.0869217 -0.4970343 -0.7724013 2.9087543 -4.263081 3.8895442 6.248825 1.3776357 2.3190224 1.2614905 -4.22052 3.967118 5.302823 3.1598253 3.1371934 -0.8948544 4.235403 0.5271163 6.0869117 1.0778415 3.3286805 -0.051517703 -3.6483402 -0.5041098 -9.506125 -3.0444098 1.2427261 -4.5052047 -5.852302 -1.947678 -3.627204 3.4623072 -3.3124094 -2.007393 2.9908752 1.140498 0.42810994 -1.53187 -0.030411333 5.399368 0.85325253 -1.5683104 -2.2289472 -0.15600923 -5.939202 -5.067654 -0.7429363 4.208078 0.03148007 1.8929164 -2.4211411 -2.2219236 -1.7655513 5.0011234 4.399144 0.7917339 0.97801405 0.5765782 4.8198185 0.06268144 -10.215972 -3.4658167 -1.4169576 -3.9327295 -3.139833 -1.1142733 2.9836993 -1.7816596 -1.8799732 2.6137571 2.022876 1.6675484 0.44682828 1.473518 2.3923218 1.790623 1.4739897 9.750064 2.6871126 3.3517916 -2.5131907 0.2699089 1.0643117 0.46567342 -3.7325954 -1.0148385 0.39222562 4.6196046 -6.0762534 -2.7858646 -3.699472 4.470286 -1.3499533 2.4344835 -0.52204496 8.207312 -2.7984781 1.2346222 -5.360909 -0.8470929 -0.5167896 1.0573602 2.0236056	Inosine is a purine nucleoside in which hypoxanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines D-ribonucleoside and a member of inosines. It derives from a hypoxanthine and a ribofuranose.
54735473	1.5395596 7.3350577 0.14071599 -1.9019378 -2.3367248 -6.9729557 -2.2156136 3.7219722 2.7482443 1.9950666 4.649152 -4.0117326 -1.3943412 4.1928973 0.2685822 -2.852936 1.3471153 0.7269808 -8.582387 2.4698553 -4.306646 -5.976196 -4.7425394 -2.1318548 -3.9651022 0.52301913 0.66351676 4.1320405 -2.3199077 -2.8912363 0.0437558 -3.2934966 0.47860017 2.8080237 4.6879826 2.9746013 0.53275657 2.7108297 -2.1205616 0.026166975 -3.409349 -0.018935502 -0.84639764 -4.5611444 -1.8257922 -0.27911502 2.7454174 -0.6021128 -1.611743 1.5460927 6.7276473 -0.43318242 3.5538156 3.077738 2.7178836 -0.39437476 -1.3143396 -1.5041195 -2.3578165 -1.510063 1.0652603 -3.8041627 -0.51414216 2.5824919 0.5635202 0.8295047 5.1268277 1.9423721 1.0643704 1.3695718 0.98972017 0.7524371 -2.9163275 -0.11594038 -0.8580055 -1.2487276 -4.797614 5.048282 3.3311968 4.2852845 -1.2670544 -3.78333 0.20101999 -0.5298239 0.68572944 -2.2932684 4.21295 2.409242 6.43955 -2.0431864 -1.1324708 -1.0632887 -0.049307007 -2.1193314 -3.0492072 2.8289478 5.094624 0.34296158 0.37709463 0.7196799 3.8407443 -1.3444034 -5.823915 -2.0194778 -0.05687004 -1.2904651 -0.06422331 0.09450865 1.851234 0.34090436 -3.3816223 -2.1191998 -0.8786204 -0.18682703 7.0367665 0.8299672 -2.9224603 -3.3183877 4.3675923 3.0504014 4.793201 -0.1732835 -8.54227 -0.7381053 2.9303517 -5.421856 5.747508 5.485841 -0.94148123 3.6110752 3.1324654 0.7647563 -5.065664 2.0484319 8.802639 1.7255237 3.7835767 -0.4534554 5.8241615 3.5543017 -0.5461501 -1.7101847 -2.2231245 3.7264624 6.903462 -5.3594103 0.042384926 5.812403 -3.134032 -0.6043529 4.013875 0.6394097 -9.724919 -0.3017372 0.061191693 1.4528818 6.588781 4.4032435 1.6887921 -2.1803408 -2.798737 2.2434993 -2.965435 -2.6940205 3.7401428 -3.043129 8.118079 1.0190605 -4.650662 -1.3234452 1.3329339 4.5016713 4.2298927 -3.521122 -2.750072 -0.9591049 6.0888033 4.1112213 2.8936152 0.04328017 -1.9066314 -0.4236479 -5.6407194 -2.5780878 -0.2552489 -1.5968828 0.85771465 1.9139276 3.8379357 1.216065 0.62683016 5.4324565 0.94827086 1.5544674 -3.7262902 0.37649095 3.7087235 -1.1101607 -2.2959285 0.13460022 -3.8511271 -3.8738387 2.7031574 5.863533 2.1766138 1.4235375 0.27390927 -1.6182452 3.7231827 2.8208396 1.1027256 -0.22059399 -0.67440057 -1.4290072 -1.6071392 0.37370607 0.69778645 2.0405872 4.3492274 0.31814867 -1.136621 -3.83165 -1.5807959 3.250357 -4.6354804 -4.199706 0.8894844 -1.5632375 -0.77797014 -0.935439 1.2673606 3.6321921 2.1953137 -0.10233567 1.2902601 -2.7100444 3.2154353 -1.2951026 -0.633504 -2.7993271 0.2678823 -3.2063704 -2.7602615 -2.056299 6.1696997 -0.93675125 -0.30932108 0.83479834 0.63336766 -0.45583275 3.7623887 2.492401 0.17322206 1.8150845 -0.18345988 0.44043028 1.803803 -5.276897 -0.0030903742 -0.5243736 1.346314 -2.7213497 1.1950231 -0.44459167 0.3949373 -0.9850526 1.0377492 0.19555762 2.2180786 -0.6680329 2.2277553 0.80626017 1.2118958 1.2097067 6.307248 4.5691953 2.7137957 -2.9612439 1.0113735 0.84912676 -1.7839422 -2.83985 -3.6925924 2.5080335 5.876587 -4.2028017 -1.9466836 -0.5483911 4.456724 0.93203425 3.1986532 -0.04391341 5.697182 -3.2295842 2.0842216 -4.7127814 -0.51721513 -0.16030633 2.4884923 4.4862227	L-ascorbate 6-phosphate(3-) is an organophosphate oxoanion that is the trianion formed from L-ascorbic acid 6-phosphate by deprotonation of the 3-hydroxy group and of both hydroxy groups of the phosphate function; principal species at pH 7.3. It is a carbohydrate acid derivative anion and an organophosphate oxoanion. It is a conjugate base of a L-ascorbic acid 6-phosphate.
1549144	3.8355248 3.2096088 -1.4944379 -2.3808146 -0.2758906 -1.6292036 -1.0720202 1.3159021 -2.8450508 2.4989321 0.46971148 -2.2312877 -0.7421036 0.21940508 -2.2388334 -2.1963274 0.4372732 1.5457019 -0.7596259 1.6525146 -2.5601854 -2.5169942 -2.5391228 -3.0417182 -2.1222486 4.1167974 0.5361412 2.4999487 -0.41290587 -3.1730957 -0.5744015 -0.62271094 -0.013087485 4.1192455 3.2438862 -0.09477371 -2.810501 3.2811935 -2.0698633 2.6183882 -2.2211075 -1.0581965 3.1577141 1.7936448 -3.8787227 1.5365889 0.5746633 -0.6719536 -1.3902366 -0.3838561 1.6846488 0.8535323 2.8518093 2.0544531 0.45068273 0.9417182 2.3778265 -0.29000598 -0.8164066 -1.4448755 2.208653 -3.4265113 0.6989892 4.6815524 -0.5727853 -0.59066844 0.2750227 0.8587607 0.92974687 -3.2067728 -0.027469784 3.3829405 -3.4516897 -2.6616647 -0.7286756 -3.2246845 -2.5129032 1.8233232 1.7426703 0.7392547 -0.9513113 -3.8711863 -0.8582058 3.4038353 1.8221657 0.2795827 1.4969946 2.0325766 4.8594103 -2.6400888 -0.95145464 1.4208254 -1.0044072 1.2924631 -2.8900747 2.1411815 -0.037783295 -1.1413671 0.21814428 1.2267358 2.680635 -3.698014 -3.3142736 -1.675404 -0.59243405 0.97344565 -1.894562 -2.264226 -0.12093216 4.9364758 -2.606053 0.94224066 -3.1322558 -0.6102278 1.3077576 -1.2690964 2.1020873 0.10848293 0.2369088 3.7168782 4.4995813 -1.462686 -2.4982185 -0.21210544 2.8036036 -6.208418 5.2327538 3.3595166 0.38169435 3.8188386 3.7445362 -2.009873 -3.7031372 2.0435023 4.2217035 -1.1348383 3.1524463 0.44230115 4.687995 0.6827178 -2.5886984 0.865425 1.0336674 3.0266771 3.6356897 -3.3405209 -2.2239823 5.4483366 -2.8217583 1.7003934 0.2687602 0.066697866 -1.3037388 -0.4683193 -1.3041335 -1.2955794 3.621267 3.0199254 4.9576983 -3.1746461 -4.557525 0.44052672 -5.027446 -2.1069934 -0.6465664 -2.6465588 3.4775124 2.4807234 -0.7973549 1.6323149 -0.40828094 1.5930432 1.8340062 1.115352 -0.20333564 -1.1005985 2.897278 4.022123 -2.4910285 -2.5590084 1.9013135 1.5068429 -2.251047 0.12133911 3.2186022 0.32437027 0.15967421 0.616111 1.2145481 2.5793796 5.598577 4.794379 1.3995838 -1.0702415 -2.4188495 0.37109292 1.4173113 3.2639194 0.44587618 -0.36663598 -1.2578607 -1.3265394 2.6454816 2.9440205 1.0943938 -1.0500442 0.7520071 0.7233981 -0.20950913 1.7298089 0.4747163 -0.29451832 1.4498682 -1.7510123 3.0354388 0.62983483 -2.950747 -3.669746 0.41444606 -0.40903795 2.2152972 0.2562261 -1.7890608 0.46952823 -4.8190527 -1.9984663 -1.0035584 0.15987092 -4.0256863 1.2041701 -0.16543129 -0.61789536 -1.365613 -1.8522923 1.1538663 1.8216982 2.960415 0.027480528 -0.105504334 -0.47946134 1.3642895 -2.5943062 -1.4818993 -0.009384545 -0.26332378 -0.14688079 1.2232153 1.8341706 -0.7159214 1.525147 3.9818578 1.3473712 -2.181139 1.9711168 0.022142902 1.9156239 5.0780582 -2.2475986 -1.488704 -4.201072 -0.30216667 -2.4170358 -1.3507938 0.24168348 0.1137885 -1.0365956 -0.17624582 -1.25106 4.1074696 -0.34688798 -3.8246813 1.8259242 2.8035243 2.1743813 1.3069516 0.69382083 -0.47279906 -2.0031455 -2.1873298 -2.710014 -1.9001774 -0.9763039 -0.61638254 -1.4826143 1.9286854 -1.1884147 0.20360887 -0.21303861 1.9641758 0.44254345 4.609351 -1.4266489 3.386759 0.30117023 -0.057392597 -5.4483066 0.75800705 0.16665831 3.0553465 2.1222124	(R)-lipoate is a lipoate that is the conjugate base of (R)-lipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a (R)-lipoic acid.
5280720	3.672511 5.48809 0.9220483 -6.0635386 -0.24961556 -6.770884 -2.9086928 4.0729766 -6.2431655 4.9258604 7.1815796 -7.8088627 2.9539905 1.479612 0.784075 -4.60922 2.3159723 4.3083124 -10.437585 2.7077167 -4.3001003 -4.033256 -1.175879 -10.465131 -3.836652 6.0245776 3.1935663 10.754495 -5.913933 -5.8000593 -1.4343238 -3.8044043 -1.5439153 6.0725822 8.746789 6.652927 -2.4132297 8.951324 -0.779916 5.936435 -0.77343917 -6.2633724 -0.07743542 -1.1802773 -8.462367 1.5818039 -1.6950971 1.7045327 -1.6191936 3.387229 5.6157646 4.0512724 4.392785 5.309246 2.31938 -4.59887 -0.57807666 -0.015007272 1.8009415 -4.0840635 -0.18700695 -8.624913 -0.034028202 10.003397 3.3312423 -0.25754067 0.8671536 -0.10703331 4.473922 -5.56301 3.7292898 -0.46317434 -5.5550056 3.6051264 -1.5971662 0.522662 -4.38131 6.3772364 1.6026052 3.1197414 -5.0271115 -1.5963674 0.634265 8.177112 1.7445626 -1.5846289 -0.8162931 1.3471392 9.257069 -4.6763973 2.7341607 4.30462 5.923441 -1.0062577 -0.38663095 0.14749211 -0.02136898 -0.59367657 2.1302664 3.837918 3.9694848 2.2639112 -5.3658366 -2.0766551 -6.0362573 5.724445 -1.5018903 1.0208938 3.5175617 7.7021213 -5.529278 2.081124 -9.022696 -3.190717 -0.5820855 0.110767476 -3.5117562 4.624985 4.829525 8.9708805 10.880403 1.9539913 -1.6506847 0.43464097 4.9648957 -14.477073 7.208285 9.614472 -2.4820366 5.8286285 8.99715 -5.3167176 -3.6733987 2.6465971 6.389583 -4.3832316 2.273529 2.4147735 12.299504 1.4611382 -4.9750113 1.2219985 2.7819185 5.2419415 9.001565 -13.127456 -4.9348893 7.617119 -6.148744 0.18935373 0.4676658 -1.2323273 -7.5398993 2.8964753 -1.9426165 1.8002877 2.4408607 9.133747 12.904311 -0.7837274 -9.947828 4.6890473 -2.2972713 -5.8123736 6.2904525 0.1110664 5.1721344 8.757671 -3.9333358 5.159901 1.7310601 8.795843 -1.6430459 2.382073 -2.8652887 1.3091961 13.127328 4.587797 -8.453568 -8.314067 2.6435795 0.9544957 -6.771159 0.12884021 6.370491 4.656972 -4.6507945 -0.8793114 4.2351956 7.045271 3.8498425 11.19049 0.12813441 -2.8909495 1.0338149 4.3618865 4.964265 4.4411516 5.9415536 0.95729995 -3.0916028 0.9274821 2.5463593 1.8767469 2.6568522 -5.354775 1.0769564 -2.7056808 2.62145 -0.8262831 -2.5105913 1.5185331 4.447555 -8.596902 2.8733034 -2.7008507 -3.4996963 -4.1431165 7.0828977 -3.2259152 -2.6705213 6.8547716 -4.370494 4.7613554 -14.2544365 2.3326902 -6.0794716 1.6783502 -4.5932856 6.1674066 2.7900887 2.00056 -2.301908 -4.341158 1.9946315 -1.02001 8.191282 -2.2976632 -5.940338 -4.4262986 -2.2586963 -2.0031633 1.4541612 -2.899359 1.3536423 3.666882 -0.28116208 -2.0756457 -4.1669927 6.355366 6.7649703 0.7900607 -1.4276512 2.0520852 2.0431302 -3.609149 7.535671 -3.2073452 -7.006906 -3.7673962 3.0102801 -6.2012544 -1.7640723 -2.993977 3.7273488 2.047946 5.5448875 -4.1206203 6.8490944 -3.138842 -4.9679303 -2.5192807 1.8094356 2.7102354 0.4998771 9.841151 -2.0738423 -0.1440011 4.957018 -4.514876 -6.6130285 2.848429 -2.9104671 -0.5450279 7.425834 4.015333 0.65525436 -1.3694513 7.2284803 4.9660873 6.7816367 1.9376825 4.8755636 -1.0390651 1.4908606 -4.195923 2.7530115 1.062577 4.8193865 3.7673106	13(S)-HPODE is the (S)-enantiomer of 13-HPODE It has a role as a human metabolite. It derives from an octadeca-9,11-dienoic acid. It is a conjugate acid of a 13(S)-HPODE(1-). It is an enantiomer of a (13R)-HPODE.
135886628	2.7322726 14.977557 -8.952372 -15.64368 -7.9087677 -8.179053 -12.109346 8.6252985 -3.863401 6.698629 11.393931 -24.507004 7.098621 29.080666 3.15086 -12.645735 10.430608 0.054705113 -25.744999 5.1567955 -9.583051 -11.626887 -4.5157866 -20.226522 -12.000475 1.4969318 1.1473753 26.757757 -10.8320675 -11.254054 -0.8375399 -1.1121964 0.7869457 15.034998 14.885794 13.297446 -3.9098163 13.092454 -2.9604886 2.3277833 5.308619 -5.1243443 -3.3797755 -19.160446 -10.650248 -6.808565 7.0710316 -2.2282348 4.692086 14.765459 14.590679 -4.7209897 10.648379 18.405453 7.2494287 -3.4269142 -1.3125799 -9.76096 -7.2394342 -1.5757524 -3.6334784 -12.896739 -2.8959944 20.106049 -2.8945796 2.2685497 3.4911044 9.888458 3.8371313 -0.24086411 5.566785 5.4302087 -20.957462 -3.8359454 -6.763809 -2.7336676 -17.700886 21.985321 19.289919 19.288836 -5.503813 -6.052745 2.8145492 11.756167 2.0033562 -1.7020073 3.889024 -1.3271405 23.074419 -13.394539 -10.853043 2.0826764 7.220039 -2.530671 -0.9041742 10.011604 2.4740489 4.433335 -0.9294666 7.3513503 3.5349135 -16.874846 -20.22805 -8.176845 -0.87266093 4.842634 2.0105405 -6.9219933 1.734847 10.137084 -9.145795 -3.5289924 -21.93861 -7.577106 8.124722 -8.007126 3.583887 0.8891367 9.097562 22.747898 19.491348 1.3260393 -11.061239 -2.1039405 13.079859 -26.939476 25.404163 12.368688 -3.4936945 11.272342 22.688166 -10.848404 -24.155058 4.383922 24.253572 4.2688146 1.2706395 2.6417851 28.287157 17.559599 -17.532215 -6.5854006 -10.769979 14.1735325 16.15662 -25.406097 -7.712817 9.145096 -22.57601 5.518964 4.4868846 -3.4028885 -43.728012 10.140851 -0.9449075 -7.402762 13.668975 16.990883 15.478863 -18.273914 -13.8262005 8.063396 -9.392737 -15.366118 11.255635 -5.612131 16.003979 16.425985 -5.7471867 2.160909 -1.388825 10.075038 4.104989 -0.1671116 -2.8635159 -9.980598 16.92159 13.157476 -8.431082 -7.1573997 10.45195 -1.838408 -9.980342 -5.4452434 14.575324 -7.548447 -18.911007 14.218272 7.286978 9.465423 14.859932 17.099335 -3.7192845 -7.496472 -5.1644983 -3.663947 7.695193 -3.5256016 3.9551773 1.2179658 -1.7082399 -10.72812 8.146675 12.781473 -4.6487656 -0.28695717 1.4668865 -5.572424 14.217891 4.5820565 -3.0466704 14.672673 6.553294 -6.108178 10.746383 2.0962913 0.48659515 4.7989798 6.701131 -1.620957 0.83004373 -11.42553 -14.270781 3.8361838 -30.833376 0.57493615 7.953006 -9.114809 1.0110306 -3.6286855 5.004178 12.439302 1.2690027 -20.156622 6.2932754 0.4348191 12.7441635 -3.4963038 4.1042757 -4.0826106 1.1225386 -6.1633043 -4.5999885 -5.819201 0.99708414 -2.8435512 7.0411825 2.4471405 -4.81574 4.2200584 11.351805 5.5004673 3.3902423 4.107645 -2.3718305 -1.4442666 14.852216 -11.285703 -1.1119956 -13.567525 2.163904 -13.77116 -16.136717 4.339251 -8.702594 13.557312 2.521279 -0.45263088 6.248662 1.7791934 -3.2427685 -4.571087 9.0988655 16.082798 14.068029 -1.9246023 8.534259 9.3905325 6.588497 -10.183651 -25.09117 -6.1652718 -12.165971 9.707614 13.873366 -4.921734 -0.33247864 -3.1697023 19.068203 -1.0428174 7.433165 6.8986144 20.597134 -8.52859 1.8089056 -17.136543 6.0256147 5.395264 1.4245442 12.76016	Pheophytin a(1-) is a cyclic tetrapyrrole anion that is the carbanion obtained by removal of the acidic proton from position 21 of pheophytin a. Major species at pH 7.3 It is a conjugate base of a pheophytin a.
71627277	0.8344643 11.025246 -6.043936 -4.611367 -5.8504977 -18.84274 -4.708313 0.8975773 7.7201424 8.745736 10.196162 -10.267211 -7.1207514 23.216154 9.607254 -0.84449637 16.30614 -1.765364 -35.253075 14.808693 -7.5833564 -21.21925 -8.8039055 -4.0160947 -6.162406 0.16593859 -3.5588028 20.180878 0.50103897 -12.282386 3.7850127 -4.658607 0.58022165 15.902608 20.67302 1.1308564 -7.8087244 16.471022 -4.413299 -7.1627517 -11.529225 6.936549 3.0366092 -13.022582 0.3626685 -7.055139 5.757689 -2.2252603 2.877956 21.987469 14.636928 -11.104929 14.9327965 4.651348 9.86497 6.648053 -12.908678 2.1295617 -12.274224 -2.432794 1.6730347 -4.6379485 -6.686764 18.699318 -6.809857 -4.005051 6.78443 12.238648 -0.4220515 0.9068211 -0.8349663 2.256468 -15.691879 4.494569 0.42315108 -11.41259 -22.619724 22.342941 13.401105 18.5393 -12.085531 -7.642603 -1.1533617 9.175444 3.6963031 -8.76852 7.3678308 -8.71591 20.292568 -9.7490015 -1.6793382 0.42412364 -3.0555537 1.2028933 -6.475359 5.4694 5.4401493 2.703272 1.7407316 -7.0759616 9.111011 -16.314539 -21.306995 -2.1733346 17.684278 7.263457 -2.810062 -13.41432 -5.666839 8.39883 -13.9234085 -1.0526403 -0.32573092 -2.58833 22.903904 -9.34591 1.6245888 0.4882097 12.232509 10.695844 11.731225 3.7877657 -16.134733 -3.1373274 18.605068 -29.283752 24.330294 7.4544597 -13.320516 11.316715 8.035001 0.5280253 -26.48786 16.466694 29.659615 12.350443 8.50388 -1.1781126 13.320606 24.30114 -10.740593 -4.1512003 -7.3869596 4.1030684 21.21921 -6.6261644 -10.274538 15.415058 -19.516684 3.1182733 12.97713 0.21607141 -29.420837 5.6460667 -4.785637 2.832221 23.023464 9.653161 9.691366 -14.079237 -18.070566 2.662981 -13.390268 -1.1576253 7.5038877 -7.002867 33.827423 16.45209 -19.76246 -8.206302 6.891362 15.4831915 9.30626 -1.9657879 -4.0255117 -4.7258325 12.267218 10.890252 -3.7040615 5.5628 -6.396841 2.9238667 -16.150312 -5.1423373 2.190537 -10.734504 -12.074254 4.6895547 4.946155 0.3380316 5.2113986 8.263845 2.088501 5.4842315 -4.155915 -0.116516486 9.209946 -3.9957314 0.87725216 8.374008 3.2147799 -12.051687 7.2014346 17.46953 8.894788 2.5173085 -0.96242505 -2.6782196 4.411631 8.431077 -0.013198347 6.3679514 -4.294962 -8.243911 0.034102365 7.547596 2.8308291 5.224462 -0.8768591 -5.3768225 0.60228556 -12.664393 -1.4204047 7.3731422 -12.418731 -12.612763 -4.3320904 -3.9131768 6.695285 -2.764892 10.989045 10.657956 8.676584 -3.210334 -5.3280153 3.4920866 6.863627 -4.452313 -11.149275 -13.273574 -4.711576 -8.641832 -8.423071 0.4098947 1.8108768 -5.9376683 5.912219 -3.4102962 -4.6604486 -9.509854 8.053095 8.023695 -2.1206307 7.2394824 5.8145514 6.631899 7.2913513 -18.473387 0.759133 -1.0535312 -8.294665 -8.222499 -11.542226 -3.1964796 -5.407126 -2.6925719 5.5019317 2.2547057 10.846148 3.832176 6.2018523 -8.547166 1.9284543 11.654167 21.57165 1.4069058 4.576864 0.72333115 5.3627725 -2.1815476 -17.488163 -15.284233 -6.5514545 13.720832 10.623003 -15.979579 -4.5093284 -5.7166386 19.513235 4.7609906 -1.5985997 -7.046135 27.679907 -4.642438 2.5204108 -21.649118 5.6002707 -4.643817 5.9603415 14.265474	Aclacinomycin Y(1+) is an anthracycline cation that is the conjugate acid of aclacinomycin Y, obtained by protonation of the tertiary amino group. It is a conjugate acid of an aclacinomycin Y and an aclacinomycin Y zwitterion.
5282138	3.8321571 14.595706 -2.6214921 -6.3859468 -0.90689284 -9.143483 -12.011024 3.8024037 -3.1706712 3.934195 12.380696 -8.067599 4.7123094 9.341602 2.9122248 -3.3625138 4.433021 3.2551248 -13.669273 6.997894 -4.5202446 -3.6066945 0.22636673 -10.241332 -5.315987 -3.3408499 -0.66481686 12.694882 -6.078459 -7.940035 -1.9193361 -3.8140314 1.9027375 5.9407024 4.1063323 6.9690266 2.1542401 9.102651 -0.5032003 1.8603717 -3.6270115 3.7073786 1.2954142 -9.261688 -2.7268386 -4.4900494 7.396599 -2.930769 -2.0311506 2.8012297 13.316546 -3.1523204 3.3143618 6.1169934 0.6395172 -4.919885 -2.353744 -6.285447 -6.5568256 0.37767 -0.8736436 -0.9285948 -2.4048111 6.20885 0.8012992 4.4273214 1.3598716 2.3482602 3.2898078 0.5249693 1.044753 3.3221827 -5.580338 1.3277001 -3.5093699 -4.0591063 -11.339378 12.770834 12.03209 11.302539 0.75572646 -7.6414447 0.23687038 3.1182907 -1.3550389 -4.4174604 -0.90909684 0.034321636 14.98968 -4.002217 -3.7549424 -3.6709213 2.2658532 3.8485081 -2.8007705 2.2966418 4.9644027 -2.8862822 -3.969222 1.1195834 -0.9223806 -5.804529 -7.00603 -3.9090624 -1.0300769 1.1321172 3.1820188 -14.613405 3.5873463 5.9180665 -4.838878 -4.810218 -9.828714 -1.9529723 7.4107127 -2.2491202 0.33531296 1.6518043 0.44800758 7.4287734 6.663405 -2.792479 -8.327031 -6.6505756 12.924058 -16.593033 13.154159 6.957982 2.5597608 6.4511614 7.216113 -6.2699256 -11.689447 6.5332384 8.000644 6.7382007 -0.7462659 -6.2842326 7.4987965 10.837307 -2.3066897 0.21532585 -5.352306 2.788101 15.658274 -12.867718 -2.977238 10.51323 -7.69159 2.9272397 9.295357 -2.796074 -16.036377 0.76961124 -0.7325759 1.5856515 6.7250013 5.0673933 6.7280664 -9.466288 -8.359812 0.24436124 -8.962099 -3.408328 8.267767 -3.4304109 14.720129 10.8795595 -11.006499 -3.1291258 4.249385 4.863877 8.139446 -1.6560365 4.0966225 -5.430826 12.715412 5.942205 -7.251802 0.04144326 6.795159 -0.34164342 -10.324937 -5.0949063 3.3204677 -0.5833453 -11.834577 6.7032723 -1.5861154 1.2134767 9.5444975 5.0794373 0.45431957 -4.24707 -7.815524 -3.9635224 7.9493895 -0.3806305 -0.21474323 1.3471793 -5.5617833 -10.013088 2.9940195 8.171059 1.7593694 0.773465 2.8597474 -3.1172101 7.8505077 8.073573 -4.503591 7.2668333 3.805587 -1.4483024 5.876187 0.1522294 -2.827854 1.0992893 3.3843827 -1.4542577 3.9693787 -7.3596725 -10.994726 -2.3747904 -13.785395 -1.729196 10.882795 -5.199241 2.1474326 -6.2044234 5.8572507 16.251257 2.490222 -6.213527 -1.7765496 1.7720408 -0.3677089 1.0473799 -0.6987134 -0.9213126 3.4118533 -4.755204 -3.6142228 0.10897149 -0.9322454 -4.8013687 6.4393578 2.6683311 -5.756627 5.4271517 2.7454703 8.89215 6.1130695 -6.7064133 -5.8243103 -1.0930192 6.1008425 -9.039179 0.9897585 -10.417522 1.4524188 -5.609482 -7.1643033 -0.37293112 -6.0530815 -1.4415135 -3.5088096 1.302911 1.1359577 3.920166 1.7511555 -2.8732314 7.7829566 11.048099 12.32047 -3.7428346 5.349599 3.285104 2.8705382 -0.99899215 -12.32406 -9.557433 -9.897157 7.8777304 7.809103 -2.5540936 7.106185 -3.1653848 5.402271 -0.7175642 4.304258 4.497782 11.005244 -4.4123874 8.785865 -5.8247743 1.9372073 -0.42608345 0.0819999 8.988815	Cilnidipine is a diesterified 1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium channel blocker, it is used as an antihypertensive. It has a role as a calcium channel blocker, an antihypertensive agent and a cardiovascular drug. It is a dihydropyridine, a 2-methoxyethyl ester and a C-nitro compound.
6251	-1.8584616 6.133238 2.1509817 -3.5909748 -3.0600095 -7.158922 -3.2426116 1.2162309 -0.91528475 0.9630039 3.5402343 -5.6163692 -3.1471815 2.4998116 -0.21554619 0.660269 -0.75146645 -1.9312615 -9.308567 3.4906712 -5.2740126 -4.7875376 -1.9197352 -4.1678834 -1.8843522 2.6663086 1.5541561 2.4525661 -1.1550417 -5.768627 1.8022113 -3.9423735 -2.0764163 3.3061278 4.858164 3.396349 -2.2459593 4.1858873 -3.1232746 1.5545924 -3.2753844 -1.3611789 -1.464252 -1.8413349 -2.5059042 1.3065779 -0.26365364 4.1297464 -1.6771791 6.3578744 3.5404425 1.105486 2.2687776 1.2694622 2.6238983 0.27721524 2.9399676 3.5811627 -1.8687906 -2.5129473 0.087862074 -5.1311774 4.886523 4.4933605 -1.2816298 -0.68681073 3.507817 0.2719337 -2.6801252 0.6105507 0.7622087 4.3137517 -2.4479754 0.5903444 -3.1610827 -0.18229316 -2.6860237 2.2893412 0.841028 1.9147258 -3.147434 -2.8812969 0.40838557 1.752131 2.668978 -3.7692256 4.1342683 3.2508187 6.465668 0.33018047 -0.41820574 -3.8861961 -0.45531407 0.60887766 2.7660828 4.1878214 -0.28274977 2.29367 -2.4056659 0.60663706 3.554616 0.4220582 -3.7109354 -3.9424493 1.048616 -3.201676 -3.4597619 6.1160836 0.08037727 -0.15229446 -1.7032113 -3.4119363 -2.781326 -1.7538536 3.519373 -2.408025 -3.7162075 2.5391529 2.3923159 3.4712224 2.0655959 3.2718675 -5.9486227 0.40930796 0.88848066 -1.778267 3.4780226 6.273448 -3.0805418 1.2307291 2.0390053 3.1943517 -3.5727844 2.5397546 5.8466864 -1.5502197 -1.57054 -0.59114677 8.386399 0.18301421 -3.6967468 -0.7255467 0.83463573 3.1526687 6.6003647 -5.9686017 -0.76123154 3.2256107 -1.8865374 1.443711 1.2827795 0.25215355 -6.91898 2.0808525 1.4496334 1.412086 4.0900555 4.1822 5.7568917 -1.8752323 -3.4350326 -0.45965296 -1.6243818 -2.7507622 1.887727 1.1792855 7.2172294 -1.3552887 -0.45484564 3.9186954 0.5327381 5.205202 2.091129 -2.7482567 -3.304168 1.5007939 7.2027946 6.793516 -3.0786383 -5.5810957 -2.9684749 -1.6109238 -5.146563 2.6113315 2.2107847 -0.53652066 1.5909238 -0.12580517 3.5355396 2.496159 2.464013 3.923442 0.1296157 -0.78401977 1.689657 2.413653 1.7945046 1.7859727 -0.24983472 -1.2726213 0.66994697 2.1406941 2.9571128 1.8339269 3.9199774 -0.7487157 -2.4125514 -0.426718 1.3019981 0.40793115 4.460728 -0.8762011 -0.60733896 1.4507608 -1.9343855 2.954381 -2.1368828 1.0973412 4.07479 -2.9524994 -1.1421235 0.412273 1.1080031 3.7429614 -4.332029 -0.96972525 -2.427042 2.8647966 -3.0703292 3.4277413 0.7384206 1.6152263 -0.98065394 0.63045156 2.7897782 -4.104273 1.8267667 1.0039648 -4.6918306 -2.5686774 -0.48226798 -1.1256361 1.5993031 -1.7922037 6.7950826 2.0204477 -2.9294486 -1.4050072 -1.0836235 2.4758034 3.8510768 2.2000852 0.21838298 3.8108668 1.22572 -2.6052313 1.6379875 -2.5057807 -1.9030511 2.6290956 1.505579 -2.5825984 0.44764727 -0.42595965 0.5429124 1.1768966 2.5825062 0.23129845 4.237443 -3.419449 2.399959 -0.6106174 -4.744329 -1.2024152 6.5108833 6.5757165 -1.4468699 -3.6292605 1.2389688 1.0380676 -0.58695364 1.1612589 1.0101612 1.2671839 7.3178797 -1.3051744 -2.4997396 1.2341341 5.3409123 2.346831 2.1753519 -1.2569926 6.6640854 -6.2516565 -0.93201053 -6.166063 -3.241462 0.33597016 2.9662282 2.5884974	D-mannitol is the D-enantiomer of mannitol. It has a role as an osmotic diuretic, a sweetening agent, an antiglaucoma drug, a metabolite, an allergen, a hapten, a food bulking agent, a food anticaking agent, a food humectant, a food stabiliser, a food thickening agent, an Escherichia coli metabolite and a member of compatible osmolytes.
53239755	-4.5228276 7.4543695 3.1981747 -0.8151148 0.20091583 -22.875017 3.1259124 -1.932241 14.007796 5.069856 -1.0741476 -5.226487 -12.337273 9.2794895 6.33495 -1.5094205 7.3037376 -10.759476 -28.718569 12.685288 -7.3940687 -19.414255 -12.449896 -4.6798253 -10.433668 3.0355384 2.106162 7.3126316 2.685076 -7.661047 3.3402474 -2.0635064 2.8906446 10.384987 20.637726 -0.06912637 -6.138993 11.618107 1.8581588 0.1988101 -12.736827 4.946058 -2.537532 0.4550513 -3.3080142 -1.2126367 -1.353818 7.403374 -0.34357944 25.003233 8.167676 -3.7515247 12.227065 0.2887454 18.872412 1.2596542 -5.3006124 12.390089 -4.331621 -1.3846494 5.3066845 -8.141474 1.4913877 6.601704 -7.658768 0.3759791 5.546521 5.9896803 -0.89191663 -9.442382 0.60009754 4.842042 -14.195112 5.2464995 0.12044567 -8.359336 -20.866709 12.78035 0.06355539 3.6932285 -13.13596 -7.8923187 -6.269923 4.187976 6.6693 -3.4261024 9.873543 1.4207762 8.918749 -3.920546 -2.7032468 -0.14145502 -0.7452148 4.2863054 -2.842923 -4.515446 9.646807 3.7344458 1.7696359 -5.1520023 11.761613 -2.6783714 -15.491855 -0.28661782 12.344953 5.147165 -2.3098986 0.88878155 0.9112567 5.906976 -9.7573185 7.3550744 4.2589884 -2.0911553 16.76327 -11.812022 -3.5759478 6.8998346 11.902965 8.678526 10.136967 4.0283976 -11.692461 -4.7736573 7.647765 -22.936794 20.086773 8.9642515 -15.91259 9.488146 -0.44691086 4.928065 -15.810621 19.93835 24.70404 5.0246754 5.375594 -4.533888 18.08837 16.762001 -9.190037 -0.72753924 3.3374968 4.354952 24.034082 -7.495085 -9.262297 18.47065 -15.445952 1.7136285 9.441913 4.8794103 -11.305261 5.527218 -0.21173152 4.9819093 21.494087 10.180228 22.427807 -6.5355287 -21.260374 2.3993971 -9.581393 -0.23600093 6.1911554 -2.6174233 31.865824 9.995961 -13.553381 -0.8508227 10.214895 14.523309 8.221636 -0.7986123 -3.9515553 0.4028638 13.601148 14.825347 -3.7525914 -2.2794206 -13.106362 2.1115217 -11.908767 0.06781447 0.27350304 -5.30194 2.1594024 -8.392822 4.0074434 -1.0015026 7.633813 6.4247513 3.6677399 7.643715 2.302665 6.9901915 2.2140346 1.073359 2.8817866 2.554628 1.3286097 -1.4636437 6.462568 16.200375 5.548962 -0.31340492 -2.6278448 1.2777205 -0.119795494 8.529746 2.5446935 -3.2650561 -8.665442 -4.452646 -6.3193054 9.924311 -1.268637 0.8198145 4.200573 -6.663026 -2.347273 -1.3028405 -0.48944932 10.758331 -4.792815 -11.29385 -11.200083 3.5070925 5.4393206 5.1706705 0.21501817 2.947185 3.0955822 1.8825655 -3.479183 1.3398205 11.578569 -1.1930829 -16.08236 -7.7129974 -4.383598 -1.1295307 -1.943428 -2.4958384 9.890077 3.1187973 2.8105054 -8.049909 -2.8855367 -4.5364623 4.6023474 3.9510758 -7.9122963 8.587902 7.3854947 10.008508 0.6369801 -16.319502 -6.7203283 5.956639 -9.390064 -5.6866617 1.6337168 -1.5221567 1.8862822 -3.2762952 7.942637 6.1832323 12.158585 -1.7997026 1.3051783 -1.2742254 1.4282755 1.1413077 16.73566 14.841729 -2.4280207 -7.2510295 8.106791 7.847425 -1.0327969 -3.4266958 3.558828 1.7316539 10.568133 -10.111563 -7.400351 -5.351795 14.470064 4.3332133 4.963896 -7.8636913 20.04504 -3.0134852 3.4171534 -17.843714 -2.9956598 -5.0131674 8.713267 4.0110664	Alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)-beta-D-GlcpNAc is an amino trisaccharide consisting of two alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by a (1->2)- and a (1->3)-linkage, respectively. It is an amino trisaccharide and a glucosamine oligosaccharide.
44263832	-0.30360973 13.101976 1.7196482 -0.6228249 -0.31414753 -21.143808 -1.309985 -0.11857401 10.120388 5.433954 1.8810486 -5.1859846 -10.928107 8.635529 3.2698941 -2.1342204 7.490609 -7.608546 -31.033932 15.792916 -8.624291 -20.301586 -16.673904 -3.8179715 -13.671155 6.128585 2.0330586 8.630537 1.9497187 -7.5140433 4.095221 -2.6453533 3.9776037 12.252916 23.159786 -1.0734531 -5.5305657 11.8670435 0.13155833 -2.40229 -14.117404 6.074864 -1.0327708 6.853044e-05 -6.19376 -2.3009655 -0.14474553 5.866975 -3.0639632 21.036623 9.669021 -5.030104 11.038921 0.21650223 15.273657 2.800701 -4.5949764 11.281197 -7.2412767 -4.932436 6.129272 -9.59278 5.3477044 15.863299 -7.765769 0.31001288 4.9623647 7.2771916 -0.51581985 -7.4879074 -1.7380668 8.36457 -13.337106 4.4744773 3.5796528 -4.1528974 -16.00186 13.9660845 0.087832004 5.518122 -10.999085 -6.7564797 -3.432917 5.104603 3.6564147 -4.9503784 12.651264 0.56827193 12.732849 -3.7400703 -0.30281904 -1.8413078 -2.5838735 3.343761 -3.7268498 -1.7216406 10.009004 1.4120522 1.5590138 -4.913793 14.241874 -0.6132725 -15.714164 -1.5862391 12.378302 2.8506017 0.5234044 2.3397636 0.9520244 5.3986216 -8.126037 3.6146386 4.944387 -1.8714644 19.706654 -12.403014 -4.120892 4.917329 12.590259 9.732719 7.8932877 4.1585817 -18.774738 -2.6707573 7.613239 -21.941587 19.964933 10.441155 -13.910792 10.42976 2.3252714 7.2034163 -15.572136 20.175213 28.0398 1.3169502 8.324996 -3.3179703 18.483189 14.706955 -5.520709 -1.55271 3.6454794 6.0120854 22.45652 -9.164524 -10.258803 21.05792 -16.807056 2.523485 11.286894 6.084527 -13.262553 4.099722 0.21062644 6.4566374 24.141642 12.705973 18.735853 -8.230112 -18.86655 -0.68817544 -13.168759 -2.1583712 4.475668 -4.589955 34.044834 8.449875 -13.6764555 -2.9027548 7.7951336 11.130527 10.418077 -3.8410857 -5.403375 1.0441756 15.8974285 14.298824 -2.270932 -1.5624869 -13.163358 0.65700775 -12.30431 0.9207653 4.699239 -1.348672 6.3034153 -9.535439 6.5977035 -2.151573 8.35585 7.5951796 3.0630574 5.136596 1.2655029 8.659479 5.872965 0.90481585 2.4374983 1.6680515 1.2194911 -2.802899 9.171125 15.845589 8.58947 -0.6369432 -0.553029 1.0004306 2.415731 11.603326 4.427942 -2.0063276 -9.446603 -5.428309 -4.8072624 9.345026 -1.7007011 3.5316825 7.5818725 -5.9639244 -3.0699058 -8.043563 -0.1856925 13.475448 -7.592647 -12.261824 -11.36782 1.860837 2.919276 6.0571103 0.6503194 3.3569267 2.8529258 5.8879614 -2.6194015 -0.48029685 12.4263525 0.63915104 -13.366166 -7.595705 -3.08711 -3.4137573 -3.7362564 -1.3585594 10.991131 -0.94380057 -1.6143506 -8.011479 -3.288144 -5.125801 5.3772287 3.182298 -6.3870378 8.529939 8.300316 10.267064 0.9001447 -18.220573 -6.2435093 6.7734914 -10.990003 -4.4174447 3.4883773 -0.66305137 4.156809 -6.6160235 8.4660225 2.5465155 10.530986 -1.2111298 -0.19803058 1.5627677 0.21104948 -3.5640736 20.516819 13.940013 0.3346498 -9.113215 4.1651893 6.916181 1.2261742 -7.8138194 0.43695247 3.3771248 10.8373785 -13.714406 -9.748148 -3.7270486 11.722743 2.48976 5.7709603 -11.903704 22.321772 -3.3704162 1.282125 -20.223753 -1.0763811 -3.6941085 8.312583 5.765109	4-O-phosphohygromycin B is an aminoglycoside phosphate and an ortho ester. It derives from a hygromycin B. It is a conjugate base of a 4-O-phosphohygromycin B(1+).
72193709	3.040696 16.29028 2.5377972 -0.398538 4.5941405 -24.433163 -2.8345306 8.837561 14.402294 7.4975557 6.3960524 -11.477652 -5.9551277 13.225825 6.9062166 -3.2818558 5.7090034 -4.17725 -29.42657 11.912782 -10.335236 -13.620719 -17.479177 -5.5203347 -13.40319 0.92267907 -2.1679666 11.251056 0.06202427 -10.39997 2.7377908 2.358364 3.912691 7.8482594 19.345676 -0.29818797 0.29821387 12.249716 4.446449 -5.6374316 -11.180477 6.9378753 -4.128748 -4.635493 -9.770301 -0.6607106 3.492244 2.7625525 1.2702868 12.106775 13.350907 -5.14102 9.215539 6.724183 15.173789 -3.7987816 -3.8527257 0.27198288 -8.864632 -7.6175494 3.272336 -7.2041693 5.2858534 9.125275 -8.217128 0.43046913 3.9805486 2.1904442 3.3895416 -0.23556957 1.5203884 4.178347 -14.774622 5.9362903 0.14916584 0.16845395 -17.747097 13.011422 2.4368804 5.0685325 -5.7452264 -7.4778457 -0.8865408 5.579794 -0.28274214 -0.6467014 12.972684 3.1707785 10.252448 -9.206847 -3.7564108 -4.005449 3.7294667 0.13178922 -5.306114 -2.7621138 12.595854 -1.3214242 2.918196 -3.6942341 8.061867 2.0712469 -14.700037 -0.083560556 5.8855176 0.10264283 4.765283 -1.6832774 4.3739953 11.6325655 -10.093943 1.5597563 -2.19887 -3.8158739 17.610367 -5.5753784 -2.4995992 2.793553 15.460605 8.793243 13.081354 -0.18302596 -21.064539 -1.2544789 9.916291 -18.597208 24.429005 10.526185 -6.7640805 13.753192 3.8470094 4.994415 -15.692099 17.374044 27.059658 3.7442467 8.740199 -1.5402606 18.545738 16.876339 -0.87575245 -3.1043425 3.142201 8.912735 23.10023 -11.1293 -6.147323 21.667608 -18.771936 2.3702981 14.219855 2.2769766 -20.940117 1.3735332 -2.876813 6.5748982 19.349024 15.0065775 19.086575 -7.969745 -12.569678 0.19686674 -17.654112 -3.9675522 4.747679 -9.775268 31.93528 8.591223 -10.499087 -2.362304 8.412917 7.4344063 13.2054405 -5.492884 -0.47287726 -2.2864933 13.640365 6.348636 4.372143 2.8250031 -6.821506 0.5648881 -6.2239237 -4.7530823 9.146733 -2.9988453 1.1882393 -6.6321163 0.6300565 -6.0878 13.753541 5.204947 2.6542695 0.88594764 -2.2268472 6.166095 0.3233092 -5.173913 -2.7607198 -0.22882959 -2.1007671 -6.082046 8.980665 14.427226 6.9060187 3.6621034 0.588327 -5.0139203 7.4622474 11.74738 3.896061 1.471784 -4.4779406 5.1394887 -4.0590124 11.990493 1.349 6.486826 7.6145678 -4.550286 -3.5649304 -13.724705 -5.2216187 6.9282093 -7.335075 -11.350137 -6.84334 -2.1502595 6.339958 -2.4040742 0.44075918 8.519217 0.58434635 0.3904161 -3.2791538 1.9669319 13.802665 -2.391137 -8.090352 -6.4706697 -0.20740718 -4.4753404 -4.2553535 -1.6556636 9.603626 -0.8862741 0.9795875 -7.7524605 -1.7177408 -4.8337474 6.11623 6.269075 1.5660408 1.9361202 3.290695 11.671012 -3.2445338 -19.029081 -6.8161597 -0.04405491 -7.2150974 -5.212123 0.35480773 1.2755426 2.0903788 -4.410073 3.7207355 4.072846 3.3848996 -0.5200794 1.4666462 5.0253425 6.7564516 -3.7942579 19.55282 8.09787 1.1663527 -11.139107 2.0689025 5.934039 3.6873798 -7.4518557 -2.8994975 0.06122859 6.7091885 -13.529403 -1.513544 -8.724585 7.206516 -3.4444702 6.51452 -5.1319656 14.26732 -5.344565 3.3867729 -12.937706 -5.1919823 1.2813592 3.1493838 5.317452	2''-O-acetyl-ADP-D-ribose is a nucleotide-sugar having ADP as the nucleotide fragment and 2-O-acetyl-D-ribofuranos-5-yl as the sugar component. It is a conjugate acid of a 2''-O-acetyl-ADP-D-ribose(2-).
56936586	7.3473387 12.108516 5.625977 -17.436342 2.5816653 -11.058788 -9.185188 13.146089 -13.56593 9.819621 15.602446 -16.964365 6.2598104 -8.205685 -4.1015944 -10.446037 0.46414858 16.219326 -22.07738 -2.4839432 -10.001899 -5.646687 2.8933783 -29.646013 -6.6277437 16.211624 1.1523422 22.422909 -15.000295 -13.957099 2.3422956 -12.805902 -4.338084 13.275496 18.713833 13.595208 -10.876591 32.17596 -3.898994 17.08098 -4.350217 -20.73761 -2.299595 -7.9850197 -24.096432 0.4237458 -6.1218085 9.120561 -3.1136508 14.877669 18.185606 10.130736 14.71882 13.704609 10.741651 -17.854418 2.857956 -3.7130637 0.70647824 -7.436004 -4.4960155 -25.561247 0.5687635 30.80413 13.8608885 2.5844102 -0.26732427 -4.0846257 12.454237 -6.114586 0.4966309 -3.9348886 -12.578967 13.962835 -5.766099 2.0187943 -4.916417 16.227049 5.3904 4.6295 -15.9212265 -2.7853308 1.3919754 18.235079 5.361174 -0.1427089 7.0661325 8.323711 29.85308 -17.418533 7.20033 14.9626465 15.834458 -2.9015641 0.49440366 -3.5169907 5.5706253 -1.1583798 14.545128 16.28374 12.522735 9.766602 -12.159 -1.9351043 -23.444492 12.743137 4.422652 0.45676303 8.555255 22.247862 -10.204512 11.986351 -22.126953 -4.7484236 0.7249866 1.2250049 -6.7792754 10.559522 15.317286 21.895653 29.06547 7.0086246 -10.832071 -2.0422032 11.7964 -38.98115 18.453688 28.009659 2.8276014 18.690033 28.203842 -17.757887 -9.676127 10.90367 18.383228 -6.157547 9.6251335 8.000737 31.809221 2.4039085 -16.228926 2.5387783 0.035477787 10.753688 25.761433 -38.449787 -11.479029 25.587633 -21.125204 2.7040186 5.720389 0.060541913 -17.879932 6.6640663 -11.903072 8.7127 13.271134 25.669994 37.813793 -3.8305295 -27.759022 6.862189 -12.905447 -18.231373 18.90128 2.2425156 13.746126 24.320042 -13.451532 18.734234 11.516761 21.076952 -4.550065 4.7782693 -6.067762 -1.0638901 33.035267 11.872324 -29.289307 -29.136408 3.7570572 3.977468 -11.588308 3.7914202 17.422318 11.345909 -6.129886 2.3280272 12.314373 21.108522 4.1072097 32.55601 -4.912188 -1.9295336 0.253662 2.8164759 5.9557347 17.36063 12.700985 5.5639553 -16.509926 -1.3128552 8.077595 8.152705 4.525197 -17.487064 2.6889405 0.26564008 1.090214 2.4002717 -12.556642 -1.0417099 14.361788 -23.943876 2.1083293 -3.6684897 -14.335257 -7.5114937 23.267603 -7.9315357 -8.600037 17.877201 -15.163511 12.826944 -45.26878 7.8627768 -13.204168 1.2926772 -15.978416 16.508696 4.2278886 5.5139847 -12.353165 -14.405673 3.5250912 3.1802132 29.902042 -1.2767742 -12.545447 -0.75212693 -3.235385 -5.871143 8.350244 -6.2314825 5.8871956 8.367088 5.510321 -4.625854 -9.778104 21.497862 15.825746 -3.0538054 -3.8659267 2.5845838 5.386349 -8.302302 17.135443 -17.719149 -16.409626 -10.857789 6.0669 -14.57907 -2.4500465 -11.419456 14.393242 0.18830025 1.4288404 -14.703871 18.673113 -8.533241 -13.188949 -9.781187 4.4367957 7.2002764 1.4262153 29.729717 -10.089346 -10.038408 18.829063 -10.459076 -14.010528 0.47074223 -8.476988 -5.088063 20.972666 13.352901 5.157841 -7.4427195 16.077093 15.13575 20.529705 6.9188614 15.609573 -0.8801988 11.080678 -15.486268 13.897098 -0.8562752 8.49058 12.396903	1-tetradecanoyl-2,3-dioleoyl-sn-glycerol is a triacyl-sn-glycerol in which the 1-acyl group is tetradecanoyl while the 2- and 3-acyl groups are oleoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a TG(14:0/18:1/18:1).
21145042	-0.02062146 1.5073786 0.6092517 -3.3980317 -0.47765926 -3.139602 -0.30932006 2.2328496 -1.1027561 2.228519 2.242593 -1.9267701 0.50401115 -2.6325772 -0.67033005 -3.1459625 0.03403385 -0.5285003 -3.2199304 1.0125433 -3.1164918 -3.654338 -2.2575102 -4.9186907 -0.82593757 2.3248458 2.86293 2.7484925 -1.4328989 -3.9359787 -1.2304727 -3.1705132 0.45489284 3.2826695 1.7184628 2.5489354 -0.35540757 4.742803 0.34560424 4.6589193 -1.6592704 -1.1216782 0.27976543 -0.6349467 -3.6176162 0.65041333 -0.40384948 0.918541 -1.3649336 2.620267 3.3431811 0.6293675 2.5414143 3.2797377 3.0685377 -1.2327383 1.9278518 -0.262117 -0.11057732 -1.0373507 0.8287866 -1.75263 1.396797 2.0079372 -0.6903188 0.68687856 1.8069533 -0.35611454 1.2664839 -0.38703045 1.1623441 1.3637924 -3.6708922 0.38234603 -2.064088 -1.0130807 -2.326044 -0.122575745 0.6033702 0.84683853 -3.2042472 -3.3961132 -1.673607 1.8353428 1.9875221 -1.1246487 -0.35466632 2.086174 2.1535606 -0.6498931 -0.7544856 2.6689167 0.7101898 2.418281 -0.745256 -0.064728156 1.7958252 -0.7626318 0.16695812 0.6102556 2.0937388 0.4093069 -2.122193 -1.2660487 -2.6969793 0.4546255 -1.0200908 -1.1314542 0.9882581 3.515592 -2.5764673 0.47321293 -3.4647152 -0.034622148 1.5338781 -1.0264018 0.99142456 1.2895012 0.7110955 3.4215837 3.306321 -0.11462262 -1.7287033 -0.9914214 0.693954 -4.0195546 3.4725747 3.3539653 0.013534501 2.7848206 3.618438 -0.8337757 -3.2156198 2.610811 2.4814475 -0.2550689 0.43615878 -0.07569373 7.615171 1.3224792 -1.0955192 -0.64337337 -0.025894672 3.8153179 4.164646 -6.167627 -0.9937403 3.61455 -2.6381028 0.62122583 0.5620652 0.1865309 -2.9773085 1.1180882 -0.556882 -0.16804765 4.0542936 2.7905252 4.9694457 -1.1791413 -5.803372 0.6198248 -1.8969496 -3.1687365 2.4904559 -2.5043612 2.670193 3.2132406 -3.9849014 2.0638258 0.7017156 2.5070062 0.73561853 1.0419033 -0.056498796 -1.2612648 5.1073713 4.0992136 -3.0933518 -4.8042374 2.4237733 -0.24286917 -2.2881968 1.917904 2.0862875 1.1618217 -1.9708388 1.0362124 1.0083492 2.618952 2.8434954 4.3103175 -0.083091035 -0.16308369 -1.9502943 0.6066958 1.8513664 2.255508 1.259634 -0.59896886 -3.595773 -1.0851429 1.4960325 3.7185884 -1.2511672 -1.9781133 1.6549206 1.3158755 0.9294952 1.7710595 -0.9900622 -0.04300461 0.8732233 -2.5496202 1.9172084 0.06893794 -3.5359423 -1.5838423 2.1777022 0.7205163 0.15332893 3.255288 -3.1230826 2.5412662 -4.7056293 0.50944847 -0.2978281 2.2333105 -2.544816 1.5400579 -1.0206082 0.83941257 -3.5749154 -2.4722037 1.4920977 1.10452 3.090576 -0.71681124 -0.97836566 0.31412244 2.0505621 0.9615568 0.21439844 -1.3572273 1.449518 -1.062507 1.111298 0.046521515 -1.757789 1.3328073 4.04513 0.4906112 -0.29521814 0.99728525 -1.1661012 -0.5640505 3.1962628 -2.1474142 -0.64664066 -2.130757 1.3269012 -3.5919058 -0.25674734 -1.1867266 0.42600667 0.9343792 0.64607096 0.3036484 3.6078894 -2.313878 -1.9394124 0.307071 3.7732127 3.3971143 1.6818482 0.999292 -0.44993716 -0.93570817 0.15372351 -0.4941574 -2.9846425 0.7806853 -0.21111634 -1.1693196 3.5316343 -0.3133817 0.73788303 0.15352267 2.5658584 0.046267822 6.243107 0.08952326 2.52746 -0.41037416 0.028361037 -4.27759 0.93005323 0.53568685 3.6511464 1.9564383	5-acetamidopentanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 6-acetamido-2-oxopentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-acetamidopentanoic acid.
52921802	3.954194 7.1176524 1.4911114 -7.39865 -0.5555894 -5.345952 -5.789473 3.5216327 -10.757675 7.5185194 12.178803 -8.534135 4.769426 -0.3432473 0.67159426 -4.5921755 3.8999946 7.8141117 -12.460603 1.1165228 -1.8569567 -1.9562778 1.3392017 -13.316668 -4.6973424 7.777607 1.615982 12.761039 -6.63452 -6.87918 0.21705188 -6.365983 -2.9636574 6.026501 13.377491 8.947654 -2.5391116 13.940172 -1.0269465 8.09978 1.0231425 -11.958133 -1.9018294 -2.0427704 -11.276397 2.7965527 -1.3718616 2.8030589 -2.7730966 5.8989944 9.365669 6.747845 8.761832 7.9545794 3.4641345 -8.192331 -0.9265713 -0.031922415 1.450597 -5.0732303 -0.25402713 -12.762324 -0.7026043 15.807467 5.336344 1.2664417 0.8349168 -0.98334926 5.4997044 -9.652694 3.7939389 -3.1764371 -4.9583983 3.8943977 -1.478873 3.0512455 -2.2790148 9.497455 4.5138116 2.2316043 -5.987224 -0.099405944 2.8489857 12.540299 2.5381763 -0.8408901 -0.55170023 0.829586 13.38357 -10.032406 2.9670677 5.9733863 9.925481 -3.1247935 -1.4063553 -1.8260238 -0.35139045 0.38228858 3.9883504 6.7836556 5.3253903 3.104292 -6.7208414 -1.2138754 -10.499249 7.885127 0.2162081 1.7480873 5.935504 9.715345 -5.6253314 4.4474263 -12.696864 -5.2573776 -1.1691324 1.4232787 -6.8357406 8.4367 7.8684497 11.990894 16.381907 2.3463612 0.71632063 0.4290092 9.201109 -21.461557 9.715642 15.274878 -3.9555492 11.261298 13.0472555 -10.094179 -4.9223523 3.2280502 9.334175 -5.0230703 5.219871 1.3505465 15.128145 3.3028207 -5.560572 1.0393089 3.027811 5.671985 11.466791 -19.09157 -6.138926 12.726594 -10.134141 -0.2503395 0.24609621 -2.3218498 -11.223947 3.30465 -4.475371 3.232944 2.3336902 11.350076 18.010387 -2.7943375 -13.339199 6.048272 -3.3531604 -7.106695 11.144621 1.6656727 3.9119053 12.947147 -4.591331 7.9624205 2.078362 9.005464 -0.9382038 3.6869173 -1.1447814 2.0860152 15.360436 3.9263434 -11.43837 -9.40563 0.94879353 2.650762 -5.443181 0.63847613 9.870326 4.3674717 -4.4641438 -1.5665638 5.94436 9.762966 2.540894 14.084952 -0.66370094 -1.9671835 1.9631464 5.770934 5.8420334 6.743443 7.875812 3.0039854 -3.585875 1.5284561 3.1540432 1.1242497 3.3426108 -8.2233 1.2265797 -4.098199 2.437308 -2.0784922 -5.460663 2.6434932 8.775187 -12.683439 4.6264024 -4.8355923 -2.2321658 -7.2864604 9.0288725 -5.602113 -5.2762356 11.451155 -7.8319545 5.3835225 -21.355606 5.7495317 -8.989426 -1.4266249 -6.901634 7.7759943 4.315343 1.8937781 -3.3759608 -6.249267 2.1984088 0.73901546 13.310648 -2.1365738 -8.699418 -4.518376 -3.048361 -2.7553203 2.7228992 -2.2808223 0.62691814 5.3288918 -0.29035115 -0.7771579 -5.657786 13.939897 10.215536 0.24753249 -2.1362607 2.6589942 4.402223 -6.148579 11.123944 -5.6705246 -10.851908 -7.189717 4.5134788 -6.606467 -3.9614534 -5.179329 3.898635 1.7241049 6.329018 -7.325851 10.28126 -3.3971906 -7.1903048 -3.3699012 0.694433 3.5349073 -2.6290183 15.607349 -3.0098207 -0.074925825 9.491867 -6.5829353 -8.8172455 5.0996475 -4.0148506 0.012825616 9.35381 8.677793 2.098649 -4.582149 8.565613 9.246344 7.473419 2.0075488 6.440102 -0.572361 5.239238 -3.7026224 5.3163137 0.53880125 2.693991 3.80053	(11Z,14Z,17Z,20Z)-hexacosatetraenoic acid is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 11, 14, 17 and 20 (the 11Z,14Z,17Z,20Z-isomer). It is an omega-6 fatty acid and a hexacosatetraenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z)-hexacosatetraenoate.
45266823	-2.3689637 61.529064 17.620295 -3.8607788 -3.2552443 -107.31041 7.4484215 5.6477065 56.52779 20.600193 4.5632463 -27.485332 -50.028507 40.750298 20.331274 -7.9331346 29.577211 -30.558657 -131.08456 69.69666 -38.50613 -78.9425 -64.36497 -27.110931 -52.517162 18.646734 10.558778 37.55559 4.9105783 -28.076834 13.014457 -12.059467 11.753908 47.643215 92.33171 1.1585064 -20.958313 57.15566 -0.82094514 -5.318518 -63.22447 24.783882 -8.922612 -4.1709795 -25.93564 -1.1507633 -4.2692227 31.598944 -15.038925 95.61824 43.631065 -15.572929 46.34322 9.470069 70.35398 6.0068407 -15.155052 50.022938 -26.544731 -18.183851 23.52644 -44.30536 11.86775 53.906548 -28.329742 -5.970159 25.56158 20.152819 3.2632225 -32.027336 0.2525452 30.215513 -54.584877 24.462519 5.72466 -22.633894 -79.793686 64.3806 -2.9406893 21.383009 -44.25279 -38.89568 -19.25978 13.082885 24.346117 -16.015638 52.368935 18.4218 50.61228 -19.784758 -4.541863 -10.909508 -2.785787 9.554788 -11.0302515 -13.548221 47.049862 6.0934258 2.3311908 -16.815302 56.661583 0.007140301 -71.094734 -10.405958 42.639324 15.741214 -3.7767112 12.265811 11.329341 28.636211 -38.468296 20.813911 16.95932 -8.069794 80.61168 -43.851147 -28.97331 20.152445 55.96304 36.811054 45.669136 20.571371 -81.52928 -14.601692 31.403112 -95.20923 78.82084 50.661335 -62.12195 41.007183 4.5156865 21.44314 -66.13271 78.987144 119.58422 16.181973 34.68347 -13.376076 82.20561 65.9087 -37.28014 -1.3436888 17.316954 26.614733 113.13332 -49.064194 -38.32969 87.794716 -62.16598 14.984515 48.212543 26.152857 -56.99388 13.027788 -1.3047279 41.96972 101.417595 62.238598 94.9836 -26.37081 -83.162735 1.857846 -51.53169 -1.2276076 25.776407 -17.727087 147.7693 27.472343 -52.513885 -0.759098 41.57402 55.255474 46.093147 -23.005432 -18.517698 7.8150864 78.30558 62.054924 -11.83133 -5.5109477 -54.445713 4.5445004 -54.34895 2.7198792 19.338045 -11.080464 23.053295 -38.78836 24.406935 -5.5315814 36.460308 36.688923 17.485563 26.207287 3.6912003 42.820503 20.744999 5.206225 4.3538303 5.9944277 -2.1640763 -5.034424 39.537952 67.06997 39.083466 -1.8687845 -11.149046 -1.7308815 3.2510228 48.051292 20.389633 -9.907518 -42.432896 -17.104534 -21.096088 38.141743 -12.3102665 6.363855 36.979156 -28.161337 -16.553644 -13.488055 -0.29666775 57.013382 -31.943356 -55.330162 -50.834217 19.617798 16.734653 22.896996 4.6992083 21.419584 13.057248 8.028556 -7.2994804 -1.6472505 61.863304 -1.8151896 -70.77801 -39.58465 -13.6692915 -9.664537 -5.5701995 -8.199605 54.175926 4.36582 -4.7151523 -36.432262 -8.871144 -11.187781 23.672146 16.39468 -29.18948 31.33201 34.103386 42.785275 0.6176217 -81.543655 -29.764854 23.848925 -40.40123 -30.900194 17.21935 -3.7252324 19.685497 -26.962208 41.27846 16.729645 43.70098 -17.94892 5.763356 14.248847 -0.53244305 -12.045276 84.1709 79.09318 -9.827508 -45.605045 28.59202 29.558756 14.492014 -20.685417 2.182591 2.4873624 49.47792 -49.462585 -31.536413 -19.767159 56.541958 8.464536 21.683475 -43.727333 91.929855 -14.578351 17.038588 -75.64031 -19.289251 -19.757704 45.405533 27.200598	E. coli strain F2513 LPS core oligosaccharide is a branched twelve-membered oligosaccharide phosphate consisting of three galactose residues, two glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470.
132282139	7.2184553 23.053274 5.4426384 -8.52538 6.979357 -30.49446 -4.1642346 16.006319 7.881729 15.566709 16.884907 -15.524863 -2.867803 11.745631 7.484873 -7.5781927 10.640913 -0.70824873 -43.65828 18.133347 -22.103294 -23.876104 -22.019167 -21.332455 -21.11967 9.695072 5.1057186 24.291702 -8.305283 -16.462658 1.0035636 -0.9071573 3.9972954 19.67417 28.62901 9.662066 1.7164828 25.420237 -1.1509109 3.3654494 -16.07234 -0.5397017 -4.973818 -7.8535147 -21.234665 -0.40156436 6.6414094 1.5916018 -2.2489147 16.96892 23.786795 -1.6916059 16.22633 10.850344 22.958622 -6.584863 0.8200958 3.024421 -8.302245 -14.107529 4.5146337 -15.522425 11.128187 23.095392 -4.958892 -1.8261348 6.4006977 3.2600098 7.0615387 -1.3138787 1.1350696 8.742453 -26.013464 12.971522 -0.7620081 1.5380751 -24.329567 15.904814 6.650812 8.888545 -14.943028 -11.590933 -0.73198646 12.354582 4.316036 -4.634781 14.064201 6.340264 22.701275 -14.355637 -4.2793913 -0.21025826 10.149425 3.4712763 -7.526418 -2.9488232 16.402637 -3.5177653 7.7253375 3.6070535 14.846733 9.388135 -16.41218 -2.8752975 1.1163372 1.929673 0.82917583 -1.1268761 8.2604475 26.611637 -21.99136 -1.6599143 -12.8822775 -4.044136 19.397167 -6.748433 -5.8729706 5.4950395 18.230179 18.220253 23.236359 0.43820694 -28.926939 -1.8762125 14.974785 -33.98406 35.563072 19.800776 -9.724482 25.119915 15.490768 -1.364048 -24.187683 25.507523 35.12882 0.8737174 11.527005 0.59314036 33.991947 22.051373 -5.333116 -4.618741 5.133259 18.720572 35.26175 -28.891796 -12.073106 35.396152 -30.706139 4.5139008 19.311 1.9916639 -27.3705 5.4491487 -10.007508 8.734461 25.94677 26.503117 33.730396 -15.1475725 -23.121094 2.3104994 -26.146648 -11.373066 11.9196205 -10.774246 39.08746 18.5883 -20.295187 -0.66273445 10.475305 18.057522 13.11079 -6.689653 -0.34731948 -6.6614184 32.215054 13.844365 -6.530026 -6.79899 -0.8313818 -1.9799948 -12.006144 -1.3594723 17.985699 2.1839235 -2.2960906 -7.492577 4.238242 0.380496 18.524384 17.284477 4.2128034 -4.614893 -3.3793566 11.524919 4.4807167 -1.8255928 0.60364425 0.42360514 -9.056993 -9.833471 15.766752 20.735716 5.3336806 0.1571726 1.4985161 -4.7881064 11.072321 14.478327 3.9709616 3.7527673 -0.71508527 -1.6815348 0.39099634 14.564701 -6.6647997 7.256472 14.6438265 -4.2419515 -5.0103173 -6.609404 -10.199098 12.07136 -22.84322 -11.543733 -11.249483 2.2839477 2.0553372 0.88744235 0.57581604 13.640129 -6.862534 -5.934472 -2.5935407 1.936411 24.553038 -4.260065 -9.41235 -8.486864 3.9645422 -1.5975717 -1.3721882 -5.9000554 15.169686 0.48903435 2.0041304 -10.997208 -5.1794934 0.31274244 17.533169 8.568297 3.6076598 3.5811849 -0.19017953 9.347679 7.8125515 -27.805447 -9.285894 -2.9386697 -6.405837 -12.081341 -5.6649437 -4.0864997 8.205019 -5.4260693 12.340402 1.4548918 13.608065 -7.752537 -2.312767 4.709232 13.417047 -2.8937654 25.72683 13.612627 -4.8628426 -16.541481 3.3639245 2.2855568 -0.28715158 -7.4597774 -8.16172 0.42187697 15.814157 -12.112294 -2.1804385 -8.660804 15.002891 -1.9318278 15.284348 -6.614205 21.95355 -6.1893106 4.494935 -23.155977 -0.9619668 7.092255 9.194382 10.096648	Oscr#17-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#17. It derives from an oscr#17. It is a conjugate acid of an oscr#17-CoA(4-).
20847645	8.292373 6.921809 1.895323 -6.6720624 -1.3666068 -6.048489 -6.8116302 4.056054 -9.773586 7.030017 12.6644 -5.939177 7.1151285 2.1155853 2.3872688 -6.4660964 6.375139 5.1414447 -13.491642 3.5623984 -1.6045933 -5.407349 -0.7910211 -8.848812 -6.0055823 1.726865 6.76896 10.758232 -5.2450047 -7.070519 -0.9757086 -1.6290314 -3.54364 4.218933 13.107092 7.2066784 0.92358327 4.060974 3.044481 3.0613322 1.8388268 -4.265638 -0.17411533 -0.09881831 -4.0275273 5.9959097 -1.3976866 0.16830012 -1.9009969 -1.790118 5.8655186 5.9035277 1.4904777 4.129696 -2.0777261 -3.932243 -3.9608064 1.0869511 3.8352532 -4.473628 1.1562202 -4.0603046 -2.22354 7.7377048 2.6682265 1.8203342 2.222495 -0.07825723 5.8137484 -8.489695 7.3706784 -2.977625 -6.3806615 0.42723215 -2.2946842 0.6883576 -5.8842106 7.245296 3.008322 5.942568 -3.6679606 1.7465593 0.19491002 11.089261 0.8659929 -1.2750579 -6.1752934 -2.605554 8.749016 -3.304224 4.6112633 3.5782347 6.7295537 -0.6293352 -1.9981861 0.6542811 -1.5385175 -1.1165196 -1.0477152 3.520222 4.0809975 0.19576868 -5.0142508 -0.9893312 -4.5934525 7.1588874 -1.4091606 1.3776293 3.674292 3.3959682 -2.6117373 0.6447623 -9.178316 -6.2680926 -0.61188793 -0.897895 -6.716685 8.55511 5.1587925 9.251079 11.150121 -2.2218628 6.313385 1.3016378 6.5772653 -14.576435 7.5601816 7.8770733 -2.3541443 6.226669 6.566422 -4.3825703 -5.2434497 4.364825 6.7613153 -5.222565 1.9502726 -0.18539765 10.715832 4.7441206 -1.6404078 1.0908692 2.952688 2.8299227 7.361685 -13.5562315 -5.8501453 7.1796374 -4.881126 -3.3445323 -2.9415836 -1.663727 -5.746131 3.7306068 2.868347 -3.2131355 -2.1090736 6.8957872 11.866708 -0.7902913 -9.374986 7.192301 1.1904582 -3.7510493 8.801344 0.43553436 3.0352452 12.218699 -2.3731523 3.0942035 -0.638835 10.5744 -1.8638883 4.632468 -3.9345167 4.444759 11.0249195 1.9967442 -5.1612954 -3.4833462 4.207259 0.46914732 -7.9554515 -2.423945 3.8184428 3.5593443 -6.123659 -1.1787574 -0.3906894 3.7342534 3.0690792 10.256904 2.614145 -3.2050118 5.524259 5.8654876 8.250924 1.0022582 6.8289127 3.3590422 2.6847537 2.721345 0.061365083 -1.0546453 -0.033755183 -4.7714458 2.63655 -6.010315 4.131039 -3.2888165 -2.2067528 3.7219276 7.7305527 -5.931406 5.868034 -4.9341025 1.1909108 -6.2593737 5.2630024 -2.6311657 -2.0369968 9.867039 -6.0554676 2.4181051 -10.577497 5.0285354 -6.568758 -0.72876084 -1.2029068 4.9109564 3.0548124 3.5674613 1.4730874 -2.4485784 0.927468 -3.2399735 1.8705522 -5.178373 -5.239476 -8.994224 -5.2980094 -2.0251477 0.67980087 -3.9821997 -1.5890199 7.4914756 -2.4023664 0.9050278 -3.6154864 7.374457 5.266656 1.7694024 1.0143491 0.4355842 1.3110344 -5.4487777 7.793982 -0.8908155 -7.5548263 -6.1563387 3.452478 -6.5571613 -3.4427757 -3.8076093 0.3659827 3.7671828 9.869878 -2.4759586 6.6064606 -0.6624918 -4.110558 -3.8935246 1.3816168 2.4316735 -2.6137753 9.248086 -1.0988212 4.0723524 5.1554327 -3.8196924 -8.724535 6.842182 -5.2278266 2.0146062 4.7395253 5.3894887 2.58749 -0.7020441 5.894631 7.70037 5.6397724 2.547787 0.78829354 0.8380946 0.7073542 -0.3866972 0.24670209 3.3092446 4.5315356 3.5517604	(2E,4E,6E,8E,10E)-octadecapentaenoic acid is a polyunsaturated fatty acid that is octadecapentaenoic acid in which the five double bonds are located at positions 2, 4, 6, 8 and 10 (the all-trans-geoisomer). It has a role as a human blood serum metabolite. It is a polyunsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
208947	-0.5588116 5.704921 -4.485372 -1.6050771 -0.24194351 -3.2129955 -6.8203926 3.5993752 -1.0672902 1.6767894 4.2511506 -7.4567213 1.6474655 12.74441 2.3819494 -1.7822167 5.4730387 1.9358952 -9.789543 4.6536307 -4.9873285 -0.91117847 -3.008613 -4.859411 -1.5947273 -0.6900577 -0.9889958 8.751001 -3.1504123 -4.1841917 -0.117312774 -0.727467 3.7646902 4.1178427 2.7868278 3.2093592 2.0275137 1.9145713 -0.8318658 -0.4503878 -1.5099081 1.221201 1.9522884 -4.0476236 -3.01973 -2.6165242 7.3754644 -2.5440524 1.3290739 1.9438621 4.8987103 -1.9542696 2.7198026 4.2717304 -2.2896655 -1.8821653 -1.136926 -4.9347334 -4.9932356 -1.192262 -1.1113087 -0.27383453 -1.1015317 2.7196639 -2.3616326 0.6073592 -1.8515455 3.092736 -0.7461817 1.3360373 -0.73614156 1.6674106 -2.316543 -3.1834483 -0.36017826 -1.5681386 -2.9146001 6.7276773 7.2087097 8.157454 2.1589723 -2.8868244 2.7998693 4.4720364 -2.7249045 -0.45493868 4.262669 -2.6285398 7.8157773 -5.5490837 -2.8897517 -3.81736 -0.13512701 -0.57311577 -1.6071978 3.9565396 -0.8910245 1.4579755 -5.021845 0.33339566 -3.1139715 -5.6328225 -6.474467 -0.96004385 5.0364213 -0.042072713 2.8415086 -4.740126 -0.93921816 3.5495272 -1.2796656 -2.880841 -3.7492986 -3.7379186 6.7380843 -5.0930305 4.2743707 1.0608404 3.7307084 6.363675 1.8100952 -0.58429796 -6.9707665 -1.341898 7.943075 -7.1129985 8.489671 2.5637922 1.6574402 4.589505 7.145393 -0.21963437 -8.674325 1.9420731 9.265369 2.9473438 0.83263725 -2.9288075 3.418652 9.150782 -3.0323794 -1.6720705 -0.8839947 5.961227 7.4412174 -3.6885657 -2.2282557 3.9777386 -6.6325564 0.8071635 5.9285483 -2.4376996 -14.328721 0.8601949 -1.0936844 -3.3708217 4.9694796 1.2008573 2.3076656 -7.5603614 -2.4213083 1.2017349 -8.311762 -3.6632588 2.5509872 -6.0542636 8.2511635 4.25656 -1.1460758 -2.8191142 -2.9762022 -1.4867635 7.324247 -2.1446915 1.8763967 -4.3531857 0.8182027 2.4332728 -2.9058974 1.7591193 6.969722 0.076429926 -2.3890421 -2.6230266 5.4814444 -3.4348178 -4.9586024 5.0468197 -1.0833328 0.16783327 10.153306 0.16263118 -0.13719887 -3.5157144 -4.6105742 -0.7700536 -0.55219823 -2.652763 -0.5463604 -0.69591993 3.3582792 -8.013424 2.4776864 2.344522 -0.29814565 4.444833 1.2172107 -3.8265774 5.7962403 3.9615939 0.7210047 7.004971 3.3439503 3.680908 5.2008467 2.2649593 -0.28655136 2.7206528 -2.9822452 -2.2183738 2.8891969 -10.830634 -5.981565 -3.1172533 -7.4610324 -1.9076364 6.654555 -6.2616496 1.1629981 -4.852047 -0.043507546 6.235343 3.3397574 -2.8259017 -0.7092351 0.37554395 -0.3458631 0.9678736 3.0824385 -0.18125862 0.49249846 -7.943601 -5.576002 0.056680813 -0.96571004 -2.2543426 4.5033627 2.2899818 -3.3261187 1.4582398 3.5451956 5.18293 4.177595 -1.2242223 -5.8534403 1.943856 4.6684623 -6.5381904 0.8289157 -6.3862433 -1.8422334 -3.0522983 -7.0687714 3.2751744 -8.675684 0.1390789 -1.9628977 0.71002877 0.5491041 4.7672043 2.2689023 -1.9668391 1.0032634 8.213701 8.87271 -6.8784995 3.558187 3.9005492 -2.3188999 -4.6216288 -8.138021 -6.6740994 -6.628182 5.435879 3.5752444 -5.0861506 0.96972364 0.055901032 5.0242333 -1.8659604 1.2175233 0.6318584 7.613788 -3.4766731 1.2932065 -4.997353 1.8630053 1.8778455 -1.2674826 3.3756533	Fabesetron is an organic heterotricyclic compound that is 8,9-dihydropyrido[1,2-a]indol-6(7H)-one substituted by a (5-methyl-1H-imidazol-4-yl)methyl group at position 7R and a methyl group at position 10. It is a dual 5-HT3 and 5-HT4 receptors antagonist whose clinical development was terminated in phase II. It was being developed for the treatment of chemotherapy-induced emesis and irritable bowel syndrome. It has a role as an antiemetic and a serotonergic antagonist. It is a member of imidazoles and an organic heterotricyclic compound.
7015684	0.85089844 2.3553233 3.5873668 -7.220833 -0.7101593 -7.5526385 -0.5640135 4.823192 -3.1651766 3.3897996 6.0195246 -6.3466406 0.2978719 -5.2973876 -3.1196935 -4.80132 -5.0495133 1.1630253 -3.7643857 1.0286252 -9.223881 -7.164384 -5.851716 -9.030065 -0.8573168 6.110652 4.3471723 2.4099848 -2.3913019 -6.11881 -1.7889345 -7.7014847 -0.276592 4.9453697 3.9998953 3.3111012 -1.0960248 6.1016154 0.89529794 9.1706505 -3.9294906 -7.4272947 -0.43210524 -0.18251014 -6.122761 2.7029333 -0.20954968 2.0845962 -4.4157395 4.889688 8.127882 0.892246 3.9471927 4.010691 4.450573 -2.388605 3.967933 -1.0870956 -1.5429188 -0.040918574 0.28798342 -2.904985 2.769285 3.4697695 -1.6893715 2.7092113 2.5299263 -1.097812 2.2252712 -0.52485454 1.0095415 3.1588044 -4.435207 0.07145086 -4.785959 -0.54133487 -3.5340426 -0.57028747 -0.7298824 4.455911 -5.5416903 -5.518407 -1.4804785 2.8928378 3.2719984 -3.5457878 1.7212818 5.8560047 1.4326718 2.6451693 -0.16291125 3.5943508 -0.32343277 1.9125966 -3.7645388 1.4485285 1.1006644 -1.1248897 -2.2454586 0.97684675 2.6479843 2.6999469 -4.0941563 -3.020694 -3.1908913 -0.7813904 -0.44732112 -2.0211647 0.004806068 4.758759 -3.8409128 -2.1508944 -4.3735995 1.6798712 4.299239 -1.3781557 1.7868961 0.76780057 4.0994844 4.20603 6.684093 -0.756733 -5.4462614 -1.991102 0.40590584 -6.0883055 6.4822235 8.32571 0.2980789 1.0790552 7.910838 -1.1653259 -4.3511634 2.9101076 3.1083968 -0.14752229 1.2581127 -1.243528 10.844198 -1.9681145 -1.262716 -0.895064 3.4013278 8.256858 7.308295 -7.275906 0.8795189 5.3718214 -2.819179 1.7539544 0.7407204 2.081769 -5.7976127 -0.7300899 0.5891405 0.16512889 7.0208063 3.8580117 5.368083 -0.025602132 -7.7113323 2.396121 -1.7051837 -6.5042396 3.2779698 -7.2491684 5.2211876 3.197934 -6.9351797 4.588913 -0.010183692 4.8065886 -0.2167354 -1.3528795 1.1846068 -2.807444 8.521832 4.423115 -5.2577763 -11.216521 6.9788284 1.0024444 -4.3059907 2.3414652 3.3629105 0.635231 -3.7412367 1.2648244 3.2176578 5.888135 5.723781 10.331604 -1.3393164 -2.142925 -6.7695174 1.7187024 0.4803703 3.7510798 2.4240172 -0.46537474 -7.036521 -0.47022948 2.337845 4.663059 -1.0798466 -2.9431908 3.351214 1.6765113 2.46065 4.155471 -1.6731138 -0.72628003 0.015550529 -2.4219368 2.3734841 0.4584846 -6.697899 -1.8344035 3.669614 0.4186052 0.8849462 5.684555 -3.6632621 2.283872 -9.770907 -0.36564687 -2.0030553 0.82817376 -5.62449 5.0703487 -2.1646292 3.8565078 -6.055002 -3.7671542 4.655361 -0.77472067 5.900407 -0.80388916 0.449522 2.3596277 4.2640305 0.65466243 -1.2551354 -2.414971 2.6953545 -3.2076128 -1.3063624 1.575768 -5.4795303 4.110634 6.7827907 2.0848823 0.13134135 3.9217074 -2.3858755 -0.52282083 5.6971664 -7.4480543 2.1246543 -2.0641758 2.0898442 -4.6537204 1.4474483 -1.3493116 2.6776078 2.3158224 3.3331099 0.828284 8.867607 -2.6094875 -3.2979028 1.0603213 4.6346946 5.054036 6.345099 -0.0005877223 0.909722 -0.8652299 -2.5305254 -3.22833 -3.6863747 -0.3679706 -4.1445346 -1.8243184 7.1398726 0.49099904 -0.5880144 1.0110198 4.548332 -0.018659122 11.289242 1.9927912 3.494161 -2.7836094 -0.41457266 -6.376854 0.9040965 0.41396055 6.5614476 2.850191	Epsilon-(gamma-glutamyl)lysine dizwitterion is an L-alpha-amino acid zwitterion that is the dizwitterionic form of epsilon-(gamma-glutamyl)lysine obtained by migration of protons from both carboxy groups to the amino groups; major species at pH 7.3. It is a tautomer of an epsilon-(gamma-glutamyl)lysine.
22600106	-1.6804837 3.3196905 0.05830084 -2.957947 -0.45468605 -5.947171 -2.4105558 1.2374473 -2.6999893 1.2038413 3.362642 -4.3078175 0.038394235 2.5105572 1.7510121 0.09314312 0.79640716 0.07049261 -5.8930006 3.4546096 -3.001665 -2.899018 -0.15646999 -4.470349 0.22356072 -0.12512946 -0.045966607 2.929177 -1.4239547 -2.9034538 -0.6079647 -2.4135616 0.9122035 2.2565765 0.5805303 2.9062488 -0.010858394 2.6152434 -0.2795864 1.4448931 -2.79777 1.3318655 1.1254951 -1.7969548 -1.6825646 -0.8663476 2.96179 0.3408867 -0.8600061 4.2630215 3.5594966 1.116096 0.6097075 0.6993256 -0.35397375 0.09033546 -1.5558555 -0.49460447 -1.3753772 -0.54963094 -1.9419085 -1.7662294 1.1349622 2.4878693 -1.3971992 1.1450516 0.88110024 -0.043068297 -0.73369664 1.5640876 0.75842625 3.1725452 -0.87503475 0.5251088 -2.0765164 -1.8825049 -3.020639 4.249046 1.8989371 3.556054 -0.42281356 -2.286388 0.0788336 1.0241427 0.3563487 -2.206932 1.1027504 0.3530395 5.622843 -0.1685163 -0.10976391 -3.9903736 -1.0888113 1.7776952 0.564645 1.5277236 -0.117017925 0.2455626 -4.650589 -0.40578014 0.4892642 -1.7117355 -4.047206 -2.6511264 1.5610647 0.050995186 -2.0007334 -0.60710275 0.20608215 0.19769268 -1.5342071 -3.166518 -1.9284052 -1.1368014 3.396295 -2.7425144 1.3826754 1.3187418 0.59327847 3.2944353 0.5784143 0.6425796 -4.0670333 -1.614596 3.5084944 -3.1371777 2.9299157 5.1906695 -0.9479275 -0.24826378 2.4202528 1.353221 -4.6092577 1.0583318 4.6521883 1.9606483 -1.7321191 -2.0355046 4.273929 1.0930182 -2.6834466 0.24244685 0.47326145 2.5584066 7.9493113 -5.057279 -1.2653673 1.8206384 -2.9705431 1.9760234 4.3577733 -2.465682 -6.811272 1.3352941 -0.14741525 1.5265144 4.1295624 1.2208999 1.758069 -3.655177 -2.195776 -0.7028116 -1.1921227 -2.2934105 1.6336465 -2.0716558 7.9266515 1.7783618 -1.8345017 -1.1897525 -0.3138095 0.58629674 3.6712027 -0.18920709 0.69211894 -1.404234 4.843908 2.1040645 -4.3452663 -1.4522649 3.0656695 -1.4707118 -4.9760866 0.32967076 2.7816808 0.74011815 -2.74429 1.078467 0.25816655 1.2995908 4.612441 0.8134819 0.37453076 -1.3506894 -3.1354 -0.3522501 3.2679195 0.7604625 -0.5191033 -1.060295 -0.32356465 -3.664151 1.8599968 2.7371929 0.6993325 -1.052126 0.54277265 -0.86056745 3.1162205 2.6005418 0.6728189 2.5201197 -0.27969065 0.09889939 2.2475107 0.8072148 -3.0305839 1.4181682 1.8865097 -2.3349702 0.5646806 -2.4452088 -3.189181 0.34574437 -5.5870447 -0.16838516 1.2139506 0.99432766 -1.4163445 -0.06056924 2.2210429 4.8805118 -0.06308995 -0.9640366 -1.1972032 0.09267767 -0.5079804 1.1009399 -1.3670009 -1.3343186 0.06074308 -2.0559433 -1.388521 0.0666254 1.1545463 -1.9891022 -0.035142176 -0.6179498 -2.8255537 1.1454661 2.271016 4.085699 0.14791131 0.34620592 -1.6440978 -0.8748902 2.1673095 -2.9406645 -0.04074502 -1.4762249 -1.0613017 -2.8138525 -1.4156859 1.0927076 -2.8714492 -0.80617386 0.46667862 0.16484782 1.5188925 0.23274776 0.6794419 -0.7524178 -0.39792848 4.6030407 6.307961 -0.10990845 0.61351216 0.54256797 -0.18716593 -0.62893254 -4.0678005 -3.3661084 -1.4037105 2.6579914 3.7499337 -2.1403463 2.017471 -0.14741337 3.5479362 0.32437485 2.7543693 -0.7639859 4.495028 -2.4278224 0.17466748 -4.2216496 0.30710614 -1.47189 2.3878777 2.3552737	Meta-hydroxyphenylhydracrylic acid is a hydroxy monocarboxylic acid that is propionic acid substituted by a hydroxy group at position 3 and a 3-hydroxyphenyl group at position 2. It is a metabolite of flavonoids and has been identified as one of the major phenolic acids in human urine. It has a role as a human xenobiotic metabolite. It is a hydroxy monocarboxylic acid and a member of phenols. It derives from a propionic acid.
10314080	3.9951084 7.424246 0.8989411 -6.2099934 -1.3322163 -5.3467593 -4.987199 4.032717 -7.9777846 5.8834805 8.285748 -6.9327993 3.7912464 1.2941082 1.0549511 -4.387955 3.657445 5.197198 -11.970554 2.3337264 -3.2371159 -4.025744 -0.20350772 -10.483244 -4.9566946 5.700426 3.6563592 10.644173 -5.874389 -6.382133 -0.30480194 -4.171078 -2.396735 5.714257 10.731959 7.26454 -1.4962139 8.762827 -1.1089284 5.643769 0.38457954 -6.70136 -0.5447154 -0.774044 -8.677901 2.8125641 -1.2303668 2.097414 -2.0194244 3.5252204 6.670673 5.15071 5.611583 5.785772 1.6789837 -5.320345 -1.1298392 0.462444 1.7974074 -4.814007 0.17716126 -9.196166 -0.06695835 10.745704 3.4123535 0.59848654 1.729063 -0.80490726 4.2981524 -6.402198 4.1668606 -0.854087 -5.503154 2.510868 -1.6881002 1.9124162 -3.6634147 6.90656 3.1824412 2.6065123 -4.9550033 -0.054696098 1.9985383 9.11806 1.4797976 -1.8226261 -1.1043304 0.19633105 10.528386 -6.071417 2.9712782 3.873192 6.9882426 -1.6560766 -0.58009976 0.8337847 -0.49627978 0.048149608 1.4862541 4.111781 4.5991993 1.4543631 -5.8824663 -2.2317016 -6.070747 5.693281 -1.5960741 2.2291582 3.803383 6.4031186 -4.906573 1.7316567 -10.09997 -4.3425226 -0.96292007 0.028371591 -5.29638 6.4746184 5.400978 9.791309 11.106314 1.566574 0.25419512 1.2144178 6.1749477 -15.170629 7.6648808 11.1136 -3.4073873 7.003309 10.02297 -5.512841 -4.1013265 2.2549973 7.343428 -5.1678414 2.6767256 1.2102401 12.650772 2.03824 -3.7685745 1.1897434 2.134919 5.3912506 8.888839 -14.778488 -4.6253443 8.2199 -7.4604044 -0.55824625 -0.63843805 -2.3125873 -9.340492 3.6880121 -1.4991932 0.7127094 1.6244266 9.31574 13.427664 -1.7817665 -10.430367 5.779728 -1.3913082 -5.76803 7.796931 0.66163176 4.3295474 9.151497 -3.2072713 5.5921764 0.7325848 9.091723 -0.97472584 2.2283843 -2.796013 2.1576943 12.441449 4.1314335 -7.7892017 -7.847315 1.9152877 1.3422618 -6.966215 0.23759598 6.9030786 4.236038 -4.35969 -1.5213269 4.1602044 7.270159 2.9024513 11.513868 0.045217037 -3.037523 2.7560632 4.7174926 5.297819 4.1560097 5.9581795 1.6944358 -1.3557291 1.436234 1.8856989 0.5617963 2.1500552 -5.3454275 1.123854 -3.8171344 3.5474324 -1.5318097 -2.0039725 2.351737 6.3853025 -8.500944 3.7895498 -3.3745594 -2.2193184 -5.0969067 7.149383 -3.863697 -3.0237439 7.901303 -4.831684 4.8409734 -15.167069 3.5915124 -6.7993345 0.6808144 -4.507076 6.46305 2.7371302 1.83113 -1.2624769 -4.0952625 2.4924338 -1.6737092 7.7417016 -2.6662898 -6.1525097 -5.5886493 -3.3264272 -2.2758102 2.156255 -3.496229 1.8633544 4.491159 -1.5940173 -1.2609726 -4.77733 8.655362 7.4403157 0.67059076 -0.7383276 2.8823833 2.2342525 -5.143722 8.8573065 -3.390558 -7.849818 -4.777879 3.8421948 -5.7541056 -3.242076 -4.024882 2.721168 2.8566806 6.5207887 -4.453608 7.5187597 -2.8409164 -4.390199 -2.7625847 0.35370922 2.1344044 -0.03486292 11.120417 -2.1377585 0.4053201 6.250311 -4.745062 -7.3706913 4.322266 -2.89056 0.85619295 7.633504 5.0778275 0.6121068 -1.8073062 7.549712 6.939002 6.5539265 1.695688 4.9008327 -1.5001136 2.0813806 -3.0446289 2.778845 1.5529342 3.4447775 2.9845808	12(S)-HETrE is a HETrE that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroxy group is located at the 12(S)-posiiton. It has a role as a human xenobiotic metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a 12(S)-HETrE(1-).
71728345	1.6119319 4.3291583 -2.3376312 -1.2185357 -1.3279864 -4.774433 -5.853538 0.8406148 0.695483 2.6713862 4.682016 -5.768343 -1.7647585 10.187471 2.756061 -0.3839165 6.790916 0.85867953 -10.099124 5.802596 -3.1390288 -5.434552 -4.682906 -3.2997003 -3.4985154 1.6145434 -1.1936852 10.186712 -0.8005525 -1.8531617 4.078772 -1.147251 2.364499 5.116935 5.197939 0.6079227 0.37940207 2.3395653 -1.5812787 -3.4315138 -3.8408716 2.8932707 2.565837 -3.4639716 2.1897411 -5.332126 5.0510983 -4.2382684 1.7409492 6.024838 4.2836313 -1.9517835 3.780465 1.1617873 1.0233407 3.8506148 -2.7581177 -0.019011974 -2.2812328 -0.18321267 -0.8466616 -3.7069747 -2.580463 5.2944884 0.5121083 -2.1353614 2.3228686 3.0963674 0.87079364 0.58644986 0.5315821 -0.0083624795 -1.230516 0.61009383 1.6029038 -4.2447214 -5.750131 11.249024 6.163276 6.9907947 -4.088938 -2.3237517 0.6928313 3.0972707 2.7139292 -4.4626307 0.86090136 -4.67318 11.364932 -5.7734056 -0.39607066 -1.8711212 -1.8435798 -0.07949202 -0.74686897 2.9866757 -0.84359723 0.8858084 -0.405366 -0.6707485 1.0638963 -8.0731945 -7.9653873 -0.7121129 5.3960347 3.8901803 -2.7628365 -5.018721 -1.3074337 2.846685 -3.52197 -1.1552248 0.5664148 -0.09076308 8.624456 -4.4063773 0.384358 -0.5014389 4.744968 5.65623 3.389072 2.0000024 -4.053398 -1.8442712 6.949878 -9.900381 8.51268 3.8633466 -4.267783 4.9493427 3.229928 1.1880113 -9.179397 3.5847003 11.520978 4.082881 3.035936 2.295864 4.023578 7.684236 -3.34294 -2.2549217 -1.7432446 3.653622 4.606538 -4.5075865 -3.6622324 5.234666 -6.082409 1.8738271 3.9535878 -1.1583849 -10.190052 2.514921 -1.8221604 0.5399488 7.305608 1.0343145 2.4622455 -6.056888 -6.334567 0.5601376 -4.8302264 -4.1381545 2.8410277 -3.7333317 10.870374 5.5779 -2.7942579 -3.751133 -0.90693057 2.8765602 4.2486134 -1.865318 -1.5220822 -1.0376546 0.31378752 4.4069014 -3.1799731 2.8594797 0.7994708 0.87229246 -7.328636 -1.8585604 3.657711 -2.5058258 -1.4182186 1.0295175 1.3568656 2.470788 2.2743025 1.4804682 1.8177755 0.9859333 -3.1264794 0.12298426 1.7934256 -2.7639694 1.1738183 1.5520068 3.6332235 -4.909417 2.6506152 6.1572 1.6644747 1.688986 -1.7022789 -1.3244295 0.78314084 3.1841776 0.6298436 1.1882544 -0.08401513 -3.7918627 1.2663468 2.0848737 1.6666298 -1.1012592 -2.0852594 -1.1673479 4.3656874 -6.998438 -3.52127 0.34153014 -3.7593997 -4.2112403 -0.079054475 -2.7147176 -0.2741238 -1.197542 1.0652033 2.5302 4.7896433 -0.74289507 -1.241949 1.2724452 1.7236736 2.1747396 -1.5280377 -3.921529 -2.3769069 -6.4285693 -5.4731607 0.15696274 1.1587715 -0.93560636 3.345026 0.21467888 -2.2964268 -2.8394122 3.8542593 5.533314 2.7667205 3.1346457 -1.6088898 1.3054957 4.009544 -6.418216 -1.3708234 -2.9689758 -3.4775052 -2.0127213 -3.8428333 1.1862504 -6.358481 -1.3001993 -0.7440622 -1.4334103 3.915596 4.801076 0.6404201 -3.5734904 -0.35868168 4.869843 8.729754 -2.5691762 1.0091316 0.032316484 -0.41550982 -1.8235937 -9.853252 -6.059521 -3.5443227 5.414335 5.135477 -6.594575 -2.538646 -2.74499 8.785195 1.552546 -0.38165405 -1.16844 9.904193 -2.6035774 1.553984 -8.493442 2.185574 -4.815838 -0.605918 6.6871896	Asperentin-8-methyl ether is a member of the class of isocoumarins that is asperentin in which the hydroxy group at position 8 has been replaced by a methoxy group. It is a fungal metabolite isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of isocoumarins, a member of phenols, an aromatic ether and a member of pyrans. It derives from an asperentin.
518605	0.34419537 0.7705691 0.8938606 -0.25671485 -0.1700505 -1.4446936 -3.30261 -1.1092378 0.51240534 1.6274289 1.1092895 0.14414513 -0.5803759 1.9339573 -0.017723512 -3.2054553 0.1794623 -0.47596467 -5.7465262 2.4658892 -0.067664854 -1.0876399 -4.8195915 0.6824852 -4.1916766 -0.7206358 -1.8253378 0.56510276 0.8301329 -1.3272635 1.7143611 -0.40246457 1.6288155 2.7862692 4.1836343 -0.7544813 0.6897071 4.083518 1.5438126 -2.52358 -0.27459285 -0.06529084 -0.73325807 1.8415141 0.06639163 -1.3776771 -1.2901936 -1.2204072 -1.5780172 1.390989 1.5687263 -0.7128058 2.0466654 0.38097125 1.2299441 1.2530597 -1.3921313 0.8169633 -0.6631346 -1.2503506 1.1184951 -2.2761815 -0.37489063 2.9043431 0.8123987 0.8172606 0.58554107 0.09826869 0.7674311 -1.7502798 -0.12186726 -0.38460302 -0.53549206 1.0835376 0.62514895 0.046849433 -1.2722745 2.4004588 0.36561215 1.062777 -2.3996336 -0.5064894 0.39160833 2.441717 0.7008518 -2.3800335 1.6962883 -0.8910117 1.9410317 0.08058138 0.71123093 0.7304361 -0.515334 -0.70369315 -2.873251 -0.09930556 1.6848329 -0.7711033 0.9950207 0.74694306 2.1172917 -0.11468931 -2.2365143 -0.9469452 1.9010044 2.7027507 1.8379456 0.2866836 0.6957072 -0.011914119 -0.80866754 1.7680165 0.2144803 -0.6297812 3.6519654 0.69328946 -3.6183836 -1.4737781 3.407239 1.9221823 2.1276364 0.210602 -3.1969302 -0.45620796 1.1224346 -5.4506264 2.6447964 1.978809 -1.6870214 0.9571165 -1.0838678 -0.2784245 -1.7889273 3.4894824 2.532572 -1.1895727 2.5433328 -0.6194045 1.8232512 0.4876756 0.7325213 0.056160126 3.0030327 1.5323596 3.2285016 -2.079227 -0.71622485 3.8581192 -2.2306795 -1.5314981 -1.0077039 -1.6746448 -1.9293845 0.81905186 0.713619 0.116087966 1.7730587 3.7149663 1.5610495 0.8854763 -0.8501506 0.36697352 -0.6748241 -1.6399101 2.1424797 0.99000734 4.0103936 1.9921455 -0.33182624 -0.019222606 -0.3898099 0.7416029 0.57086486 -2.8727174 -0.3801827 1.1989464 4.0736585 -0.111408085 0.5299539 -0.21072972 -3.1881897 0.94041115 -1.5232738 -1.1576611 2.181963 1.6972595 -2.2877061 -1.4737042 3.273894 0.283984 1.8336726 1.5694413 -2.356991 0.2201982 -0.009474903 1.3436173 2.2375534 -0.42752716 2.3236558 0.2824704 -1.5632614 1.2697839 -1.0490855 3.9039683 2.7772677 -2.4689865 0.591894 -2.2037163 1.2672396 1.0735495 -1.2950262 -0.15108153 -1.5748378 -2.305359 0.17367035 0.89849687 1.4490027 1.301944 0.30329114 -0.7272725 -0.858956 -2.3779864 0.5076131 1.4394652 -1.5118256 -1.3410928 -2.1164067 -1.4629325 -0.13396657 2.5745032 -1.1380548 0.30984473 2.6138325 1.088516 3.2333715 0.24517857 1.5774384 0.70578885 -4.1397095 -2.7394536 0.58683836 -1.0029815 -1.2188871 -0.37385225 1.3678094 -1.1155396 0.16147397 -2.0437264 -3.4283671 -1.7716305 0.7228407 1.8335699 1.4403095 2.5966423 2.0114534 2.2700634 0.056660056 -3.1698146 -1.9236907 -1.1065582 -0.9100402 0.19919905 2.0558503 -1.1236548 0.5455572 -2.2247033 0.18116719 0.6109051 1.7326782 1.2817625 -0.9943851 -0.27206576 0.44534582 -1.3344243 4.713716 1.4042715 2.541167 1.9895787 0.43511677 1.301319 -1.3491657 -0.5859317 -0.12974367 3.5699759 2.8426955 -0.8527318 -3.8802319 -1.1417775 1.5554844 1.4633839 1.6590126 1.0488654 4.9381604 -1.9303998 1.4030089 -3.0140903 -0.76700467 0.6503378 0.9080187 0.86151284	Diarsenic trioxide is an arsenic oxide in which arsenic and oxygen atoms are present in the ratio 2:3. It has a role as an insecticide and an antineoplastic agent.
86289553	3.0878747 4.3492413 1.7516582 -6.3217125 -0.07864946 -6.4763227 -2.236311 4.284228 -5.2243724 4.3502364 6.1632166 -7.5420756 1.709897 -0.1381191 -0.6555245 -4.4108915 0.010333478 4.146371 -8.304883 1.3625312 -5.799841 -3.7341287 -1.4448189 -11.232863 -2.9561143 7.6582236 2.213502 10.26611 -5.518716 -5.4179335 -1.6663239 -5.5874467 -1.0993825 6.0276566 7.4104943 5.5562873 -3.2523527 10.748725 -2.1207047 7.462091 -1.6303515 -7.9783716 0.2160295 -1.3555067 -8.94022 0.59430015 -1.9390594 1.7219665 -1.6997213 4.3551373 6.3974442 3.1384156 5.5573106 5.5798135 4.009675 -5.0420237 1.2018251 -0.9908815 0.53714526 -3.14558 -0.62641746 -9.113994 -0.060317673 9.938228 4.394269 -0.5640345 0.27038968 -0.6417175 4.1502023 -4.7316465 2.149603 -0.19381799 -5.362933 3.846407 -2.4405208 0.63963556 -3.2743363 5.3220468 0.93185604 1.8745041 -5.470378 -2.921875 0.45348483 6.397396 1.8749042 -1.1415638 0.8605115 2.9921153 8.451461 -4.5745397 1.9564579 5.1755285 5.0155287 -1.301039 -0.59961843 -0.100214794 0.8255602 -0.23759642 3.3305593 4.4804406 4.4281054 2.8834646 -4.954842 -2.0070682 -7.321726 5.009338 -0.30697584 0.17971843 3.7748497 8.538173 -5.9328647 3.0194604 -8.740088 -1.8375555 0.5458026 0.37180072 -1.9384165 2.5953524 5.330813 8.404031 11.694769 2.285605 -4.0057645 -0.27400866 3.9390163 -14.070938 6.644545 9.952713 -1.3333031 5.5096416 9.718319 -6.449806 -3.3732767 2.3527155 5.7494645 -3.2633271 3.2268565 2.2743313 12.1886215 0.09534836 -5.4595366 1.2437357 2.0967774 5.844018 9.203361 -12.585053 -3.8285277 8.002477 -5.8201103 1.0681695 1.3253006 -0.37068054 -7.3795543 1.7879511 -3.4982674 3.0094447 3.7988245 8.897944 12.337798 -0.56594336 -9.794836 3.9288151 -3.3150885 -6.8217425 5.944965 -0.44718814 4.424207 7.8245997 -4.464326 6.1296234 2.3923638 8.058584 -1.9099447 1.6840264 -2.0836277 -0.16186166 12.312706 4.8485765 -8.656535 -10.396997 2.54642 1.6438248 -5.4741664 0.92651975 6.312233 3.8801517 -3.8225553 0.042834863 5.2113857 8.225973 3.617064 11.726033 -1.3969427 -1.7193736 -1.3079066 3.4499278 3.1089404 5.4241395 4.9812937 0.26176894 -5.315656 -0.03550354 3.5331762 3.105385 2.992042 -5.841069 0.80751026 -1.0926596 1.7802888 0.07393204 -3.6179655 -0.08289357 3.6097105 -8.795686 1.5113792 -2.1893594 -5.195092 -3.6021276 6.7472644 -2.8531563 -2.4244561 5.330916 -4.0791707 4.8839817 -15.313329 1.4048526 -4.8460984 1.1427461 -5.8147254 6.0709567 1.7067676 1.7162188 -3.8096228 -4.635565 2.5038743 -0.48913497 10.22892 -1.8471514 -4.9612627 -1.6407613 -0.4770353 -2.1616771 1.8387564 -3.0097303 2.711449 2.90547 0.7527536 -1.8487829 -3.9575508 6.2257147 6.8450174 0.42274156 -1.791805 2.6195767 1.910412 -2.7085817 7.0027003 -4.4888544 -6.259013 -3.6052516 3.0599835 -5.5257406 -0.71725 -3.1394954 4.6932564 1.6814809 2.908696 -4.5964184 7.1289654 -3.5121727 -5.1716537 -2.2865705 2.6545985 3.389555 0.99459684 9.406063 -1.2168188 -1.726281 4.71775 -4.538309 -5.607187 0.99165726 -3.272131 -2.003403 8.10127 3.9257963 0.7377918 -1.7927088 6.512588 4.206984 7.808934 2.8647254 5.4370356 -1.3236543 1.9331979 -5.2899833 3.4608524 0.5161841 4.6738605 3.7212608	10-hydroperoxy-8E-octadecenoate is a hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroperoxy-8E-octadecenoic acid. The major species at pH 7.3. It is a hydroperoxy fatty acid anion and a hydroperoxyoctadecenoate. It is a conjugate base of a 10-hydroperoxy-8E-octadecenoic acid.
441351	14.238685 10.782093 -1.2253541 -4.742315 -5.6497664 -2.5845146 -12.645091 0.53339833 -0.3285938 12.230777 11.197178 -4.964833 -3.9470768 14.708546 -0.4437591 3.7092779 18.29677 -1.4691508 -8.021738 9.886618 -6.3353004 -5.986428 -16.399988 -3.824812 -11.805015 -0.36767685 1.0406829 21.778053 -1.5512123 -4.7871947 4.3400717 0.85699874 -3.6193357 8.851061 16.76666 -5.729556 -0.33396763 9.994528 -5.282999 -5.4124627 -10.71801 3.1341906 15.907501 1.3941176 -0.7286278 -5.3997 4.890334 -6.5140567 -3.5518932 5.321661 8.779259 -9.44716 7.692097 -3.0691257 2.6589844 8.418387 -2.6524765 11.695942 -5.0116153 0.5980951 10.596971 -8.008622 -6.1191816 21.565601 -2.609523 -1.0850673 1.1105286 1.551083 6.3166165 -6.0127807 -7.4785166 2.727246 -5.2022176 -0.14265434 6.1529546 -5.2172995 -6.747071 18.095787 8.187947 6.8044963 -9.240955 -3.855103 -1.0384842 12.375467 3.265362 -12.049129 5.119258 -6.4039583 21.548563 -8.501056 2.7346013 -0.883359 -5.6698027 4.578234 -9.928136 6.4833527 -2.5082192 -1.6151744 -3.5798225 -2.212241 4.684967 -13.116937 -12.747954 -0.6535285 5.8195963 9.030326 -9.599064 -13.17125 -6.165953 12.192517 -9.255637 3.8583024 7.3351593 0.5801615 13.339664 -10.155543 -4.941483 1.2215115 10.463414 9.109843 1.9682829 3.7444735 -5.391143 -3.2813497 11.157572 -18.062513 14.997689 4.895906 -4.435793 11.827086 0.8555922 -0.1590825 -17.805992 10.23748 12.860605 3.0637147 9.995757 3.418627 9.236821 10.177698 -5.418131 1.7302978 3.581614 5.2721763 2.7355452 -4.218463 -9.3269 15.236224 -8.472147 2.4133644 -4.6887484 1.041958 -5.71884 0.41682762 5.6785564 -1.8476696 5.3090787 7.978335 12.803232 -5.055133 -13.638366 0.82433546 -12.898809 -5.517961 -14.991876 -4.2575216 15.965436 8.33296 -8.892723 -2.602365 -0.54670113 4.308958 3.6767352 1.0102957 -4.2641463 -0.78794193 0.91913843 12.279567 -4.3156667 5.5956473 -2.817646 7.82298 -9.396674 0.51338106 7.759478 -1.5660478 -2.2641864 -2.9209058 1.2883492 4.452586 14.234936 8.664506 6.533811 -5.50526 0.89540803 4.1846843 7.620892 0.01907359 4.490508 8.464641 6.921954 1.7034917 8.312318 10.885366 8.569732 6.3979406 5.288476 -0.4317734 0.6533259 12.732113 1.0349292 -4.813755 -7.2349696 -7.1851997 3.175873 3.2141194 3.768994 -12.628555 -2.5083487 2.7176392 8.721209 -6.39918 -5.2142096 -2.1464305 -2.5259917 -9.938298 -6.2349973 -1.460952 0.54441845 7.3822875 0.07969 -3.1846828 8.460131 0.62212324 3.9316046 8.623861 4.7610383 3.505989 -4.849181 -9.266737 -4.6002517 -6.4478893 -6.934174 1.4140414 -8.109488 -1.9224054 1.1998774 6.453575 -6.116947 -6.4861517 6.103395 4.753407 2.2288651 -0.12944242 1.515723 10.292574 8.190435 -11.246727 -1.1851248 -2.2515175 -9.287346 3.5156193 -6.374609 -2.8709636 -9.404853 -6.4086266 -2.3928137 -4.5797276 10.275182 3.6801808 -4.514049 -2.8283577 -1.2300617 8.197011 13.051542 -5.1802063 -4.3279715 -5.2601824 -7.9838796 -9.50642 -15.51105 -7.1842127 -5.0610456 2.2280474 -0.6779763 -12.265788 -10.960898 -7.6610265 9.253879 3.3321342 3.7609673 -4.8062305 19.069284 1.9653682 -0.29962844 -17.58318 0.92431676 -4.920274 -0.825749 9.367687	Rocuronium bromide is the organic bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a neuromuscular agent and a muscle relaxant. It is an organic bromide salt and a quaternary ammonium salt. It contains a rocuronium. It derives from a hydride of a 5alpha-androstane.
49787001	-0.43805724 8.132843 -1.1334244 -2.4685223 1.2777468 -11.998605 -4.329439 6.1994257 4.741414 4.885092 4.667859 -12.398208 -2.8267553 7.884896 3.881351 -2.9026136 1.1123192 -3.4483156 -18.453266 6.4553227 -8.963483 -7.0470247 -11.387661 -5.0559554 -7.365826 2.236579 -2.905093 5.1851864 0.61914724 -9.512833 2.3772464 1.3853166 4.013876 5.5942764 11.04235 0.4651649 -0.45608017 6.2887144 5.2031474 -1.2073182 -6.8433776 0.43150756 -1.7630652 -1.4317546 -7.5332975 0.18811065 2.0220165 1.6753502 -0.9218935 7.4670863 7.335745 -2.029848 3.788621 4.354019 7.2336593 -0.63454044 -0.8160353 -1.9680642 -3.05288 -5.0519814 -0.69435674 -5.2537694 4.8046746 5.0952272 -6.798386 1.9767084 2.195816 2.906991 -1.0504211 2.0287337 0.30806622 2.0870004 -8.093726 0.2933573 -2.972052 0.8985685 -7.141386 7.620634 2.1570787 5.6104374 -4.3401093 -4.3179917 1.5310085 7.661333 0.9945563 -1.2121688 6.0476246 1.5558982 6.4898667 -6.1224127 -1.8198276 -3.911137 1.3108556 -0.7969546 -1.6656903 -0.13131818 3.7217946 -0.92214507 -2.3983037 -1.1085722 2.8072178 0.3281479 -7.5898166 0.05816987 4.3930182 -1.3306763 3.6165931 1.3124375 0.055381544 6.243799 -5.291715 0.6500469 -3.4320738 -3.7764192 7.94343 -3.280226 1.6542648 3.1505923 10.696726 8.020177 6.6511273 -1.0569834 -13.162022 -0.47172624 5.6579685 -8.284714 14.970616 6.9830647 -3.4391081 5.098877 5.282548 1.5611602 -8.844817 8.858167 15.056172 1.789218 1.7783008 -2.1920717 13.313139 7.267919 0.22048093 -0.81662714 5.1564827 7.315127 13.613616 -7.311672 -6.5644855 12.3574095 -11.603775 1.1890465 8.486721 -1.3128965 -13.246572 1.8106505 -2.6922944 2.3932607 11.791929 7.7995105 8.812924 -5.2491765 -4.726715 -0.78224313 -9.043476 -4.3036847 2.0918531 -9.327046 19.932585 6.0853963 -3.0913994 -0.87692314 1.1878765 -0.20198628 7.827876 -4.2217174 2.902586 -1.5173746 7.1280727 1.003759 -0.2803803 -1.3764367 -0.09268306 -1.5579735 -2.6375606 -4.111019 8.742517 -0.20648561 -3.3766985 -2.2326229 0.9949386 -2.384655 12.242458 2.6249053 -0.24715123 -2.2910538 -2.7479863 2.48182 -2.3171556 -2.88075 1.8147997 -2.261679 1.2709334 -3.5769923 5.2159357 7.0413647 2.089361 0.5126683 2.0963817 -5.797225 5.840326 5.756536 2.4231038 4.7351017 0.41135854 5.817675 1.9236982 8.034735 0.40403128 5.821772 2.6463356 -2.1498058 0.40870202 -12.06632 -4.673185 2.7784307 -9.269216 -4.870565 -3.4528642 -4.256677 1.4490083 -1.3827596 -0.41655236 6.6146927 -1.0774661 -1.3795252 -0.0029713959 1.8962138 6.8370595 0.7015865 -1.0874903 -3.0672743 0.5913427 -6.8126926 -4.698973 0.8567208 2.7991219 -1.4003301 1.3265084 -4.9114504 -4.279534 -3.3545687 6.0135994 4.844328 3.733805 2.5778034 0.6968408 6.5414357 1.087477 -12.167659 -3.3857543 -2.5715332 -4.506312 -3.6621704 -1.1998609 3.370214 0.33296868 -1.8445139 3.3279674 2.2352428 2.9162607 0.19627997 -1.6421638 3.2017114 4.2464895 1.9104474 12.881376 -0.18393362 2.9002428 -2.022141 -0.45612004 0.10699035 -0.762337 -4.5069203 0.31854337 0.8017241 6.499225 -7.5636435 -2.5004187 -3.5279086 3.6852438 -2.5792463 6.642836 -1.324923 8.3912735 -4.728535 0.9257514 -8.098257 0.6382481 1.5723784 0.61756843 1.6411709	L-adenosylselenomethionine is a selenomethionine consisting of L-selenomethionine having an adenosyl group attached to the selenium. It has a role as a mouse metabolite. It is a member of adenosines, a member of selenomethionines and an organic cation. It is a tautomer of a L-adenosylselenomethionine zwitterion.
70678956	-8.589828 16.216402 9.073145 -2.3367927 1.3205593 -48.397697 6.316802 -1.4609458 29.082472 11.544898 -0.38661584 -11.571538 -23.570402 14.459858 12.914664 -7.0497828 13.520718 -22.765228 -57.861378 27.702524 -14.645831 -38.186165 -28.00073 -12.120277 -21.109804 5.0071363 7.185552 15.68341 3.8710523 -15.628785 6.671518 -5.444148 7.013966 21.88653 41.09777 0.69541943 -13.201538 25.66362 6.1796675 0.6729478 -26.0115 11.081406 -4.794885 2.2358222 -7.7018476 -0.8652975 -2.6638787 18.05924 -2.5815153 52.29342 18.232626 -8.116038 25.724297 4.7119207 38.739815 0.08738665 -9.73969 25.364285 -9.536417 -5.825169 11.60199 -17.611406 3.4958298 13.443274 -16.348253 0.8634156 12.329119 9.944812 -1.1932185 -18.111353 1.7375178 11.200156 -28.201778 10.3386 -0.9766364 -17.019764 -43.856236 26.798439 -0.87067384 6.488041 -25.718397 -17.673418 -14.24298 8.052301 14.990386 -6.9437523 21.710913 6.276896 20.616367 -7.882779 -4.041353 0.58933514 -1.0185978 10.520393 -5.8201113 -11.5854025 21.447453 6.94099 0.6972998 -9.48285 24.87205 -2.7693324 -34.155945 -1.6040852 22.114424 9.798162 -4.8542576 2.1439703 3.7460022 14.079409 -19.336515 15.4093 8.227744 -4.335349 35.839737 -23.993763 -9.83924 14.29384 24.997011 20.358837 22.37743 8.952082 -26.97077 -9.1652975 18.013826 -48.314842 41.900124 20.173914 -30.637815 20.540731 0.42583713 11.431104 -33.038765 43.230045 51.669758 10.662317 11.455658 -9.108161 40.515106 34.506226 -20.31014 -1.381131 8.3578005 11.859177 54.13974 -20.334656 -18.65396 41.038506 -31.851645 4.7408237 20.274115 10.722503 -24.155321 11.009861 0.837494 12.456067 45.72859 25.049908 49.76321 -11.144298 -46.71782 2.130766 -22.739107 -1.4319296 14.770004 -6.7927833 68.062096 20.26971 -29.335548 -0.16872248 20.013126 28.41203 20.49564 -4.5306797 -8.469031 0.0018598735 33.500927 33.277294 -8.515139 -6.5932055 -26.177065 5.676415 -24.157942 1.2912189 2.2398036 -9.030765 5.6839385 -19.005436 9.4662 -1.6013262 16.725973 13.087322 6.906213 16.483046 2.528879 17.12981 4.9670596 2.4209301 5.8525314 6.3894815 1.5246248 -4.4881573 13.4990225 34.299984 12.429547 -2.3085318 -4.691132 2.0701132 -1.2054986 19.393982 4.656003 -7.2047815 -17.985935 -9.854109 -12.528819 21.34252 -5.694078 0.045537457 11.644264 -13.71397 -5.2739863 -0.3306596 -2.8376818 23.780056 -10.897236 -22.932203 -23.819397 9.251182 10.144989 13.7975445 -0.8310549 6.400705 5.5411425 2.6696575 -5.393004 4.184445 25.313978 -2.7276747 -35.116577 -15.642948 -6.854877 -1.6014535 -0.6790852 -7.626491 20.19771 5.863211 4.831634 -17.409893 -7.2249117 -5.558727 9.237931 8.360807 -15.61703 14.506079 14.810769 19.958658 0.86074513 -35.69436 -14.92302 9.573157 -17.03101 -16.358133 5.553509 -4.2710934 5.036673 -9.66834 16.794289 15.397337 26.559244 -6.4010797 2.978849 0.26698497 4.1362085 3.3133638 37.31108 33.247185 -5.158126 -16.529007 18.538057 16.870901 -0.85449857 -6.004423 6.968168 2.0606534 24.424068 -22.520153 -14.291053 -9.043529 30.415497 8.126001 14.338057 -15.890515 42.841106 -4.9325585 10.495278 -38.554066 -7.033155 -9.140229 20.97456 9.578717	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino hexasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the mannosyl residue furthest from the reducing end of an alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc linear pentasaccharide. It has a role as an epitope. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino hexasaccharide.
11966201	7.762009 22.062654 5.275158 -10.007573 8.11965 -26.534935 -4.6980443 17.80617 2.0404644 14.9171 19.04838 -17.949936 1.0432837 7.119244 5.2942295 -10.122583 7.17646 2.821166 -37.658684 13.852105 -21.28644 -18.650454 -18.024208 -23.64889 -17.792976 11.131708 4.8851147 22.791431 -10.617411 -16.461185 0.6674219 -2.0003886 3.1412966 18.694256 23.850624 11.038746 1.4738255 25.791512 -0.45155028 6.59541 -12.529015 -4.636238 -5.857062 -8.996245 -23.638445 0.19731066 5.4162807 1.6405511 -2.5077174 12.720467 23.663113 1.7923368 14.65103 13.913938 19.832973 -9.653543 2.7144432 -1.0660118 -7.076208 -14.981059 3.1096346 -17.260855 11.423016 23.755375 -1.1628498 -0.31929657 4.6308794 1.1550486 7.4800153 1.327754 0.8923432 5.5010066 -23.35022 12.544054 -1.7936009 3.6316984 -18.547464 13.118475 6.758532 7.1273103 -12.238031 -9.610039 -0.13807641 13.828562 2.9337022 -2.7887137 12.813238 7.0481133 22.71346 -14.429835 -2.5919883 2.0939245 11.325469 2.6735494 -5.7961245 -2.2126842 14.796311 -3.0656643 8.989653 7.941726 13.289658 11.597791 -14.404117 -1.6373878 -5.5514402 1.6615243 3.2324452 0.83168095 9.630609 26.417547 -20.016247 -0.37946242 -16.831154 -4.7567635 14.377588 -3.658995 -4.9738984 5.2059226 16.85932 19.190071 24.074257 0.74072987 -27.17593 -0.65837765 13.907751 -30.409355 31.964218 20.660717 -3.9804723 24.30586 18.957376 -4.138537 -20.026106 21.600014 30.358013 -1.6697528 11.063518 1.6666051 33.63368 16.671665 -4.8459687 -4.184285 5.1932592 18.696507 32.52962 -31.32161 -10.5931425 32.26091 -28.348087 4.1293635 17.193731 -0.08658159 -26.658808 6.090135 -10.823928 7.668222 21.481573 26.09707 32.008152 -12.785413 -19.216578 2.9068263 -24.89175 -13.497686 13.715067 -9.664607 32.42692 17.89254 -17.666208 1.6677451 8.701642 17.021452 10.9281435 -5.373597 -0.21037103 -6.357497 31.478346 11.169005 -9.178351 -10.514604 1.9753699 -1.9583907 -9.249716 -1.2942955 19.580507 4.4221187 -3.1966426 -4.686807 5.225099 3.1868865 16.224165 18.170418 2.0646164 -5.2774534 -4.1987724 9.536335 4.028344 -0.37926835 1.131667 -0.5048306 -10.976211 -10.433445 14.049472 17.061937 3.402583 -1.8770369 3.0028625 -4.3292313 11.870421 12.291619 1.1844118 4.6864367 4.5827837 -2.374579 2.0892432 10.776006 -9.247888 6.8639483 16.833977 -3.7463236 -5.798576 -4.40522 -11.467586 10.957753 -26.34898 -7.7663465 -9.206158 1.1621649 -1.6612577 2.690793 -0.4277668 13.604428 -9.745008 -7.6613255 -1.1215253 1.7980438 23.498096 -4.2384377 -6.461738 -4.9565043 4.6071043 -2.0781665 0.6151741 -6.537653 12.987857 1.018558 2.6527305 -10.441579 -6.2187037 4.2994366 17.310331 6.983325 4.4682984 2.3249285 -1.6149205 5.9280725 8.253971 -24.854012 -9.651393 -5.7169394 -2.5713422 -12.260854 -5.9296694 -5.112037 9.059267 -3.671622 10.39766 -1.2857385 13.161962 -8.04539 -3.3949864 2.7301803 13.1647835 -1.0338843 20.327557 12.76402 -5.809428 -14.493389 4.8765316 -0.6404122 -2.0138102 -6.0220075 -10.14845 -0.43965513 16.442354 -6.6519933 1.1693543 -7.0803623 12.516919 -0.93145084 17.85469 -2.9149013 17.299118 -5.419162 4.640061 -20.233505 1.2373278 8.153293 8.575928 9.84818	Trans-2-heptadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-heptadecenoic acid. It is a long-chain fatty acyl-CoA, a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-heptadecenoyl-CoA(4-).
15938965	2.4359953 10.203046 2.1248605 -1.8116503 3.668558 -14.186129 -5.5418906 7.3536687 7.302536 5.619402 5.805011 -9.669949 -4.5271463 9.384174 4.4749794 -2.9446568 1.8143711 -2.208804 -17.329697 5.570189 -8.61324 -7.0403214 -12.114613 -3.297345 -8.168761 1.2815179 -2.7626827 5.3170166 0.17751023 -7.5839396 1.7392619 1.5677768 2.753634 3.4120615 11.245249 0.26605123 1.0498048 7.035487 3.1911757 -3.4295635 -7.5795927 1.410369 -2.2919965 -2.1682248 -5.666069 0.7846654 3.377881 0.6262218 -0.12035087 4.937805 8.782255 -3.2260628 5.8563204 4.3396173 7.6246786 -2.5709324 -1.162663 -2.4208038 -5.604203 -4.934168 1.6262984 -4.124863 2.858441 2.516854 -3.4929657 0.052083775 1.6855618 1.7635115 0.79677576 0.58650327 0.08362147 1.1360743 -7.506754 1.1545824 -1.457242 1.044578 -8.712058 6.8373504 2.3516765 2.9670074 -1.7440716 -5.402652 0.5795381 3.4436798 -0.70961034 0.5886586 8.670658 2.5979698 5.326372 -5.7977905 -2.3588476 -3.1856673 2.0280697 -2.3261929 -3.3554692 -0.46677896 6.2166386 -0.15119734 0.280382 -1.4425235 2.8843513 1.0638005 -7.957116 0.58595115 2.8882236 -1.48511 3.973225 -0.8808843 3.350681 6.8886633 -6.737082 0.01055944 -1.4388175 -3.182406 11.720771 -2.1581929 -0.14150974 0.22075917 10.5997925 5.477394 10.17672 -2.1524487 -15.351327 -0.09380657 7.12001 -9.134616 15.18047 5.947611 -2.5176458 7.4963126 2.3726838 2.399589 -8.590583 9.307434 15.494623 3.050739 5.3609033 -2.7135203 10.576312 9.281924 1.4496052 -2.2438667 3.4556453 6.433591 12.543447 -5.6292157 -3.2270415 13.20074 -11.214511 1.2050556 9.40692 0.56123435 -13.411223 -1.1278497 -2.056725 2.7702653 10.732033 8.05471 9.46161 -4.5375752 -4.187799 0.114910126 -10.5799265 -3.764386 2.8614507 -7.97921 17.671934 4.1354594 -4.7317295 -1.4659592 3.6419103 0.5964985 8.923937 -5.9013205 2.1965616 -1.7259278 5.184449 0.47848868 5.649147 1.9473785 -2.7795985 0.50847787 -1.3216166 -5.0958023 6.4878273 -3.0419574 -0.15758157 -3.1338851 0.00985308 -3.7832394 9.805714 1.708558 -0.37617457 0.27392012 -4.6426187 1.9798235 -2.1681745 -4.4726934 -2.0793588 -1.6076353 -0.06173277 -4.4202967 5.768402 8.479624 3.2066114 2.9209912 1.1460489 -4.6004505 6.6584907 6.8805175 1.5536345 2.798325 -1.2646203 6.2674665 -1.8016871 6.988209 3.000823 5.4670715 2.861903 -2.6473897 -1.1298844 -13.175947 -4.1077557 2.484499 -4.9501405 -7.70985 -1.1896361 -4.547622 3.2855012 -4.439465 -1.7461168 5.7820125 0.5344994 0.21064645 -1.019725 0.932093 8.210578 -1.52142 -0.97778994 -2.9473345 1.297581 -5.4438787 -4.18555 -1.2004896 6.154931 0.3415184 1.1510904 -3.1759799 -0.4040699 -3.2617161 4.5529904 4.0564637 3.2999225 -0.07520093 1.2029514 6.8572536 -1.4286623 -11.887452 -3.8310435 -2.7029457 -3.7156103 -2.0578878 0.7406186 2.922883 0.67295516 -2.7106934 0.63709426 2.2788117 0.76167285 0.87494946 1.1309395 4.586369 5.5931854 -1.5943232 12.778439 2.4875314 3.9906766 -6.004041 -0.23106673 3.3877468 3.4372249 -5.6198444 -1.6992248 -0.42521766 3.8019288 -8.222524 -0.9359615 -5.8678837 2.4990358 -3.3749454 4.964192 0.15829515 7.130289 -3.8235173 1.9203244 -5.907995 -2.6761124 2.4234931 0.50659055 2.5930362	Adenosine 5'-monophosphate(2-) is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of adenosine 5'-monophosphate (AMP). It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an adenosine 5'-monophosphate.
91855310	-4.3302526 4.919391 3.1493537 -1.3467541 0.22270162 -17.707182 2.575403 -0.5343431 10.144278 5.0509367 0.5163367 -4.4139023 -7.518209 2.7642646 3.945391 -2.4074433 4.691696 -9.178968 -19.858341 9.669315 -5.156581 -15.044542 -10.742023 -5.063955 -6.437245 1.3485506 3.979527 5.7277846 1.1496335 -6.617394 2.6721933 -2.6349945 2.9247398 8.306723 13.634419 1.7212844 -5.105409 9.232049 3.3739693 1.0595087 -8.652175 4.7787943 -1.0342319 1.0097338 -3.5269434 -0.19083077 -0.5786742 7.147101 -1.5663899 19.089834 7.144746 -2.8119454 9.748104 2.904954 14.1861515 -0.58089685 -3.0627904 9.929359 -2.8913121 -2.9763758 5.2954144 -6.298877 2.771659 4.3748927 -6.9329796 1.3672314 5.560987 3.2720277 -0.5855756 -5.9282837 1.4714191 4.3376656 -11.733439 2.7231886 -1.0762532 -6.2655973 -16.314526 8.685466 0.36996195 1.9157407 -10.247926 -7.2239265 -6.171129 3.3291783 5.9559727 -3.3183284 7.9819837 2.490106 8.3550825 -2.1246195 -1.7119046 0.8552694 0.014808163 5.773448 -2.5148997 -3.1762013 8.708554 2.2748842 -0.66923517 -3.3821044 9.271922 -0.72381735 -13.05582 -1.1145432 7.3962564 2.4180725 -3.0849144 1.1906075 1.6963961 6.1512356 -7.7977324 4.853249 1.8097115 -1.4049754 12.756934 -9.133755 -3.1310892 6.244519 8.615721 8.096646 7.485966 2.9512336 -9.36169 -3.5891867 7.4497166 -16.368689 15.821712 8.296895 -10.661815 8.37929 0.7482387 6.055701 -13.495877 16.566538 18.387375 2.882508 3.4334555 -3.3089619 17.534191 12.611595 -6.574215 -0.79475033 2.965917 5.4893227 20.093954 -9.147262 -6.7232933 15.540552 -11.714752 1.1873177 6.5641 3.5770507 -9.853014 4.902051 1.4287064 3.3106432 16.967743 9.268444 19.098225 -4.281631 -17.97163 0.28585184 -9.350451 -1.4896231 5.4961424 -3.0425162 24.112387 8.019985 -11.809714 0.41817862 7.1599283 10.518368 8.362547 -1.00543 -3.1164181 -0.67112315 14.408906 14.0589285 -3.7201083 -3.0881982 -8.675836 1.6241035 -9.0053005 1.1631894 0.928008 -2.6921182 1.343601 -6.5368366 3.673002 -0.07338942 7.282278 4.6504593 3.0269878 5.326449 0.6215298 6.4226522 2.5456982 1.5643167 2.452916 2.2712862 -0.47082323 -2.3169854 4.6534038 12.312786 3.638443 -0.9649142 -0.12975755 0.62351745 0.07905778 6.5445294 1.8329922 -2.1968684 -5.5097322 -2.8051684 -3.9425373 8.197611 -3.2005975 -0.40028483 4.919003 -4.3098416 -1.2983154 1.6106297 -2.7656498 9.348534 -4.434404 -7.6007304 -8.285657 4.257291 2.2894816 5.8572793 -0.8330159 2.0622287 0.5626134 0.75717306 -1.6583955 1.8140556 7.964775 -1.0847296 -12.808554 -5.693943 -1.8668483 0.24321531 -0.25755033 -3.572997 6.99037 1.6737343 1.9168664 -5.8396072 -3.3745105 -1.4571342 3.973185 3.446554 -5.3188143 5.261601 4.5597677 6.56622 0.9454953 -12.495792 -5.0453606 2.876726 -5.0958066 -6.7363033 1.6503634 -1.7482455 1.4770646 -3.0788798 6.132711 6.4423423 10.553467 -3.1078832 1.0527058 0.23906723 2.2504826 2.1759374 13.155512 12.069633 -2.3361025 -5.8275046 7.0811357 6.658224 -1.592915 -0.84872264 3.4923236 0.7381607 9.177007 -8.595874 -4.598105 -2.2251246 11.052767 3.1051269 7.3516445 -6.7420783 16.012218 -2.2234583 3.4464445 -15.686455 -2.6514435 -2.587184 8.348755 4.1470056	Alpha-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a glucosamine oligosaccharide consisting of 2-acetamido-alpha-D-glucopyranose and 2-acetamido-beta-D-glucopyranose joined together in sequence by a 1->4 glycosidic bond. It is an amino disaccharide, a member of acetamides and a glucosamine oligosaccharide.
446378	3.174129 9.148827 -0.9189909 -6.854324 -9.07877 -11.307083 -6.731638 1.3060224 2.331635 8.72798 11.728207 -8.0348425 2.3259509 6.5746636 1.0058786 -5.2452497 12.313235 -1.2927535 -19.686085 4.364693 -0.9086793 -15.73449 -6.5657854 -6.338236 -9.54715 -1.1543555 4.194651 17.913168 -4.5188828 -11.223022 1.4655046 -7.566841 -3.496549 11.636488 14.659612 3.0481732 -2.60819 14.763903 -0.6133156 2.9892654 -3.9787805 6.0823374 7.1026177 -9.611656 -7.350595 -7.1827025 -2.593442 2.3830805 0.37734774 10.905561 14.019982 -5.4084325 8.154754 5.7828994 8.08539 3.3492286 -5.198171 2.2521825 -3.6616373 -2.0572772 4.4938784 -10.259696 -3.741434 22.297392 -4.750949 2.4914875 7.2926416 2.2594914 7.420788 -1.3897221 -2.911746 2.6694121 -15.242654 3.4222417 0.5878403 -1.5343826 -13.729529 15.132581 5.6619463 10.280801 -8.222908 -2.7583122 0.4349516 13.394026 2.828485 -6.5593605 3.36658 -2.177063 18.051596 -8.0509205 0.42671108 5.243822 1.6594552 4.5255475 -4.9624662 2.6381366 9.715505 3.454584 1.1022398 -2.743945 7.671681 -9.550744 -12.783281 -1.3789202 -0.81188464 7.887744 -0.65785795 -12.357447 -2.510202 11.436281 -5.643905 4.962658 -7.1198277 -5.689595 8.359303 -3.1860287 -0.9161049 5.6999984 8.326224 11.213449 5.922277 2.2464836 -3.0314202 -3.5577216 7.96897 -22.064833 17.229511 8.231026 -1.0097017 13.55166 9.634566 -1.913278 -15.8838215 12.0887165 18.374212 3.9380043 4.0181823 4.1302958 19.857697 13.912628 -6.084491 -0.73870444 -7.396926 3.97651 13.464619 -21.36341 -8.158001 10.563141 -10.645653 -1.0780092 -2.26477 1.9725552 -18.088518 5.9839897 3.2414162 0.5900329 10.087793 12.491213 17.735477 -8.985762 -18.546795 5.4805374 -5.6963725 -8.097316 -0.6853256 -0.70754784 20.617619 15.225824 -19.452341 0.87976485 6.775007 17.362516 2.4927678 6.3410745 -7.499365 -3.328115 12.451567 15.271308 -6.199618 -5.51643 -2.5187147 2.1115925 -15.350053 -0.13582839 4.1175766 -1.6852529 -13.005103 5.1599064 4.6032104 4.651411 6.9881 12.945073 2.6071937 -1.8337399 6.840915 -1.1421728 13.701759 2.188213 4.4598036 7.6491184 -4.822806 -1.7068313 3.851986 13.916069 2.2531643 -0.8308984 7.8098106 0.7071517 7.1457176 9.208054 -0.5681867 -3.0377827 1.093432 -14.134342 3.067426 3.6097703 -3.551025 -3.3676853 8.103133 3.37239 -0.88069993 2.125549 -8.994577 7.8592176 -14.914313 -1.681541 -3.943913 4.281152 -0.7853247 8.301157 6.6462135 6.0447083 -0.55927294 -8.494165 2.464284 4.9569993 8.252685 -3.1399643 -10.957633 -8.624916 -3.0895352 3.499032 -1.930224 -0.7930597 -1.0907738 -4.8216248 -0.72906286 0.7908868 -8.03446 -2.8845177 6.5538764 1.5794824 -6.9518566 0.91494 1.7599076 3.685861 3.899284 -6.125851 -0.60022455 0.0006633699 -3.1453924 -6.807815 -4.575315 -6.813354 -1.0695798 0.69633734 1.1608288 -0.7412783 8.096722 -4.637745 -0.51845545 -8.776126 2.2186093 12.042111 4.408801 2.5156002 -4.1255765 2.0450873 4.4468784 -4.016889 -18.453829 -0.10643447 -5.1031938 4.880888 5.9582467 -2.4057846 -3.314913 -3.5279233 11.622813 6.689437 12.593307 -0.6897512 18.411686 0.5535437 -1.7096496 -19.728086 5.6043944 -2.0130773 4.6111526 11.458523	Thapsigargin is an organic heterotricyclic compound that is a hexa-oxygenated 6,7-guaianolide isolated fron the roots of Thapsia garganica L., Apiaceae. A potent skin irritant, it is used in traditional medicine as a counter-irritant. Thapsigargin inhibits Ca(2+)-transporting ATPase mediated uptake of calcium ions into sarcoplasmic reticulum and is used in experimentation examining the impacts of increasing cytosolic calcium concentrations. It has a role as an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a calcium channel blocker. It is a sesquiterpene lactone, an organic heterotricyclic compound and a butyrate ester.
5282283	4.1783323 8.455706 4.5560083 -12.91571 1.8562748 -8.723005 -6.0393953 9.114231 -9.1805105 6.3846993 10.829759 -12.739427 3.0630295 -5.905582 -3.2093558 -6.9822545 -0.35043308 10.640953 -16.162298 -1.1318448 -7.8302627 -4.524483 1.6361465 -21.118567 -4.178886 11.415422 0.7401457 15.087379 -10.148469 -9.694317 2.1369998 -9.385149 -3.1343572 9.268969 13.068332 9.712402 -8.416242 23.261068 -2.6838977 11.956371 -3.8549879 -14.815073 -1.5767452 -5.67265 -17.049665 -0.15265572 -4.479358 7.062031 -2.1442966 11.842375 12.671509 6.937812 10.145593 9.223583 7.8067913 -12.475015 2.5666096 -2.2581644 0.15459569 -5.3781953 -3.401968 -18.17665 1.3555539 21.609207 9.4436655 1.7392879 -0.034211367 -2.4887013 7.948118 -3.733788 -0.34334973 -2.1222568 -8.4805155 9.938448 -4.3442583 0.83375967 -3.2179985 11.431445 3.221183 3.128787 -11.655205 -2.516509 0.550569 12.339554 4.359356 -0.052931964 5.936136 6.3095193 21.41981 -11.566913 5.104419 10.234437 10.188092 -1.84611 0.85883886 -2.1293845 3.8016195 -0.3433636 9.718095 11.449695 9.324115 7.0590796 -8.899073 -1.6652768 -16.157269 8.603096 2.9631252 1.5465674 5.9536943 15.536656 -7.391869 8.450375 -14.643476 -3.5265262 1.6044985 0.04096538 -4.6915627 7.3526993 10.654318 15.329492 20.069592 5.606242 -9.448732 -1.6163726 7.696779 -26.501486 13.098723 19.676332 2.1975696 12.4225025 19.479279 -11.7077055 -7.240754 8.272626 13.397758 -4.000491 6.961834 5.707466 23.36501 1.3666964 -12.264852 1.8507488 0.39628696 7.8407197 19.180439 -26.889679 -8.423797 18.744642 -14.746358 2.5866075 4.876169 0.3469139 -12.642258 4.723259 -8.562257 6.3326283 10.317426 18.327694 26.797482 -2.5458155 -19.019844 3.9801774 -9.4713 -12.914242 13.008473 1.5705414 11.071216 16.395794 -9.3392725 13.566398 8.252293 14.934275 -2.8713138 2.708795 -4.7143064 -0.91199255 23.847815 9.263255 -21.085775 -21.18592 2.2068734 2.2370594 -8.573737 3.0991535 12.112481 7.694471 -3.7123413 1.8034071 9.054095 14.812431 3.6983056 22.974195 -3.7700727 -0.9274381 -0.37255934 2.0675347 4.0393906 12.272356 8.81946 3.6548629 -11.516087 -1.2203732 6.2031846 6.571724 3.632996 -12.510698 1.6140014 0.30762458 0.41299444 2.337586 -8.426045 -1.0095702 9.42047 -16.33718 0.6696957 -1.8488433 -10.90067 -4.474192 16.626684 -5.934648 -6.0650945 11.900061 -10.152656 9.697853 -31.599537 4.9257274 -9.258811 1.5304329 -11.381006 11.759211 2.7383242 4.022898 -9.202696 -9.794909 2.388751 1.9922004 20.968534 -0.056985766 -9.243152 0.23560889 -2.0645266 -4.6367426 5.9523897 -4.496481 5.228958 5.785919 3.7634492 -3.6411402 -6.951634 14.463367 11.163479 -1.8680282 -2.9533484 1.7289947 4.060719 -6.0685325 11.5570965 -13.030539 -11.464286 -7.057678 3.456494 -10.582132 -0.6428513 -7.5685196 10.364819 -0.21218649 1.0517049 -10.272668 13.312028 -6.2427344 -9.069374 -6.60186 2.7365198 4.8240623 2.1036663 21.255404 -7.302799 -8.03092 12.906574 -7.171969 -9.591703 -0.26453692 -5.6937323 -3.903766 15.106664 8.353683 3.376704 -4.6303344 11.50652 9.986053 14.598075 4.3823247 11.504772 -1.0336982 7.4923415 -12.610308 9.339387 -1.03905 6.685863 9.242412	1-palmitoyl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol with palmitoyl as the 1-acyl group and oleoyl as the 2-acyl group. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1-palmitoyl-2-oleoylglycerol. It is an enantiomer of a 2-oleoyl-3-palmitoyl-sn-glycerol.
34756	-0.4623788 8.478663 -0.38402006 -3.1033938 3.3161736 -13.782245 -5.6729813 7.00043 4.9243073 5.319262 4.497695 -13.990271 -3.5657005 8.671403 2.7288084 -2.8233008 0.4553418 -2.8364217 -18.644154 6.2703075 -8.849823 -6.6491404 -12.771372 -5.466449 -6.4926047 2.8478007 -2.7339756 5.324811 0.23885892 -9.24308 3.1531808 0.81007195 3.5016422 5.0760155 11.611402 0.13265899 -1.0928378 8.076253 4.2962976 -0.8027018 -6.882104 -0.073132455 -2.8518538 -0.5525657 -8.419838 0.40847176 0.834934 2.6109629 -1.1948521 7.8709435 7.062194 -2.245801 3.4860666 4.35563 7.054279 -2.3745751 -0.009699196 -1.4812218 -3.3248334 -5.3268065 -0.9145321 -5.7338376 5.555544 4.888557 -6.495899 1.7626218 1.7104596 3.0379474 -1.3790845 1.9529434 0.94260776 1.5359142 -8.309575 0.6244504 -3.0247996 0.6188772 -6.812528 6.592879 1.8258121 5.316249 -4.872958 -4.7402625 0.58206767 7.449813 0.6089107 -1.4422001 6.876456 3.3053195 5.761425 -5.6078033 -2.1982954 -2.9897244 1.3292682 -0.44467413 -2.7078464 -0.5848902 2.8574371 -1.1623164 -2.221725 -1.2250314 2.9693367 1.6593659 -8.295079 0.24551222 3.456533 -1.302031 3.9774203 1.400162 0.53559184 6.492034 -5.3109436 0.11992623 -3.5722272 -3.6274948 9.211845 -3.7664454 2.1092105 3.24097 11.02873 8.059073 8.38395 -1.0197577 -13.795138 -0.4688046 5.846991 -8.449015 16.254356 7.1291428 -3.5328443 5.284186 5.0471115 2.2724843 -8.2632265 9.06923 15.326972 1.2505867 1.847022 -1.2638474 14.01551 7.084202 0.17068435 -1.5302054 6.2411427 7.2265153 13.304314 -7.273003 -5.527282 12.884124 -12.285007 1.562793 8.014093 -0.66564214 -13.787457 1.0529407 -1.96443 2.5784533 12.389138 8.172214 10.269509 -4.2305603 -5.6137424 -0.9851151 -9.461543 -5.8954206 2.4803677 -9.107884 19.772675 5.8084455 -2.4316447 -0.87849396 1.1294798 -0.48087302 8.234143 -4.8496294 2.687736 -1.5485545 7.9301233 0.9691733 -0.58631545 -2.2559576 -0.106771454 -1.4945494 -2.2110746 -4.7238464 10.235832 -0.8112611 -2.4003267 -3.7476711 1.822797 -2.3877778 13.243983 2.6949246 -0.8195905 -2.3026502 -4.4573383 3.2119503 -3.163908 -2.7471619 1.637219 -2.6933165 0.1843853 -3.0655825 5.073755 7.383792 2.7273364 0.4439581 2.6498568 -5.6529098 6.802276 5.692614 2.1414847 4.1229 -0.28679255 6.2500167 0.5014613 7.925991 0.7498288 4.721714 2.9119983 -3.9836578 -0.98892844 -11.049132 -5.3648276 3.2130194 -9.619161 -5.1272473 -4.396359 -4.437338 0.4687177 -1.3912411 -1.4868679 5.928188 -2.2940772 -1.7364533 0.5240364 2.6341348 8.340774 -0.35396627 -1.5433887 -3.2059987 0.83078504 -5.7945504 -4.0955787 -0.044295173 3.7778406 -1.4101963 0.6965637 -4.8758926 -3.6055627 -2.7188554 6.842655 5.3883524 2.3411088 2.9898374 0.9287945 6.5368505 1.2460105 -13.411481 -3.5527065 -2.052452 -3.8976884 -4.74058 -0.098606646 2.996304 1.3352613 -1.2543979 3.9962435 3.02811 2.8026314 0.060542017 -1.2786357 3.6565986 5.134398 1.2182953 13.520918 1.2573949 3.1352456 -3.3386912 -1.2282075 0.8442681 -0.21247709 -4.8392873 0.14089376 -0.49848613 6.173285 -7.1316924 -1.7867023 -4.404221 3.5905197 -3.4138646 7.3607345 -1.1049368 8.279057 -5.317906 0.120007135 -8.942263 -0.8043986 1.4933585 1.5059052 1.9987408	S-adenosyl-L-methionine is a sulfonium compound that is the S-adenosyl derivative of L-methionine. It is an intermediate in the metabolic pathway of methionine. It has a role as a coenzyme, a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, a Mycoplasma genitalium metabolite and a cofactor. It is a conjugate acid of a S-adenosyl-L-methioninate. It is a tautomer of a S-adenosyl-L-methionine zwitterion.
14167253	8.320099 4.0839896 0.44906896 -3.748303 -6.180752 -1.9804227 -6.3607593 -2.318149 4.4041567 10.920209 12.726966 -10.001197 -4.24442 16.90901 5.68978 0.87429696 18.506392 -3.867114 -10.02603 5.867405 -3.9927316 -16.45146 -11.097432 2.484168 -11.450626 4.9266276 -1.4091272 18.994741 -0.6656452 -10.400635 3.7502584 3.1333292 -3.671659 7.083496 14.918051 -0.89909685 -2.1083894 7.2728424 -7.787515 -0.6519415 -8.559663 5.112763 21.458529 -4.7633805 -2.979211 -1.0243852 0.96115035 -0.7186513 -2.9674535 4.9293013 7.254684 -9.8194685 5.629001 -0.39840844 1.7178373 13.6965475 -0.21296006 12.798515 -1.3908037 -1.0848736 11.292287 -10.79142 -4.2459774 19.237808 -5.7839556 -6.7562404 2.1970823 4.2118216 1.4219997 -5.3606267 -9.214608 -0.2569337 -10.320324 -2.828337 7.697893 -5.1452155 2.4388206 14.639878 4.6871614 5.715424 -3.8972318 -1.8510885 -1.079861 10.718843 3.4427378 -6.0301795 4.8443923 -7.8410034 14.9717045 -3.716938 7.1031923 -2.118726 -5.9488964 2.826215 0.31558222 7.991356 -1.1900162 6.3911133 -9.395628 -3.96802 1.7012284 -14.285811 -6.739345 2.9414618 6.5862355 8.96796 -9.042563 -12.717829 -4.412841 12.111377 -11.133184 8.783976 4.3703246 -2.0872407 10.329243 -7.136176 -0.27285248 -3.9551017 7.22361 12.330544 4.6310124 6.71898 -4.7310114 -2.006727 12.976158 -14.984789 10.6183 2.7528687 -3.9978993 10.722918 -0.02375866 1.8989015 -13.148176 1.981739 11.538364 7.341201 4.587789 3.374522 14.158345 9.739197 -9.509668 1.0254112 2.9974062 5.6068997 1.383071 -10.806227 -10.395964 6.060841 -4.996908 -0.44918877 -8.282136 -3.324995 -8.807158 4.388185 8.155506 -1.5738363 5.3330464 7.414341 11.424597 -5.603286 -4.4020443 2.9490564 -7.893251 -4.331126 -16.770908 2.554216 11.836625 2.4282799 -7.6545143 -4.964857 4.2648077 8.688568 -1.2630149 0.90227336 -4.3685675 -3.703625 -3.0235832 8.844691 -3.0333583 2.7221932 -8.133018 6.084458 -9.914864 -0.5296203 8.249802 0.39210603 -8.5191 3.3357692 2.1382787 1.4991271 10.625292 6.6246333 5.0101194 -9.428442 7.3129826 0.8888493 9.831965 -3.0991497 2.6791239 4.451693 4.911998 4.647743 7.477549 12.037311 4.8232517 5.5357122 9.112592 -1.3408487 3.9874322 7.757134 1.3298558 -1.4453485 -10.674271 -10.339314 3.936798 1.2232832 0.7893332 -2.6113467 2.2034864 4.312078 8.1606655 -7.127375 -6.9866333 -1.3463922 1.6306918 -13.878628 -3.7573876 3.8816872 3.4955738 9.961119 -2.4739757 0.44892538 5.7614536 -6.4037504 3.0741053 4.1794724 4.791476 -0.4318112 -4.0544467 -15.322516 -7.2161956 1.4000914 -7.608084 3.010123 -8.970012 -2.771451 -2.1494286 9.594999 -5.4271803 -7.7550774 0.630299 2.4064813 -3.6442127 0.6719497 1.5646249 12.005505 6.189889 -5.503174 3.7213428 -0.84967893 -12.608717 3.04075 -8.411858 0.08554286 -4.4600782 -7.9714003 4.4232845 -1.5008339 6.7098045 -5.4651666 1.5087963 -1.0685868 -5.849153 14.944617 9.027612 -0.9629419 -3.8495617 3.6766555 -3.9342062 -8.133115 -14.527591 -3.9660702 -0.7698529 0.35305184 -1.0239908 -7.679632 -16.37281 1.2401452 13.119919 6.73492 7.8316355 -1.988591 18.53541 7.0417547 -7.424819 -17.914064 1.2378154 -4.3522286 3.9850814 9.118082	24-hydroxy-beta-amyrin is a pentacyclic triterpenoid that is oleanane which is substituted by hydroxy groups at the 3beta and 24 positions, and which has a double bond between positions 12 and 13. It derives from a beta-amyrin. It derives from a hydride of an oleanane.
31253	0.6896447 1.4398085 -0.65985614 -3.4228263 -3.3461971 -0.04731387 -2.3334742 1.9773287 -2.3003888 5.2280326 2.2059975 -1.0193657 2.8513775 2.500797 0.7704349 -1.7062665 4.116438 -1.5243127 -3.5369596 -1.1753694 -0.5771109 -2.0909853 -3.1992612 -3.943335 -2.970523 -1.8345976 1.7872833 6.301993 -1.2163182 -1.439026 -0.75767684 -0.3825255 -0.7225212 1.1030679 4.2524533 1.240843 -0.09752682 2.795145 0.2670825 0.19380774 2.0158772 -1.5811176 1.2902596 -1.5874009 -1.797918 -0.60571706 -0.61015785 -0.3675099 -0.6349423 2.0553212 3.3972921 -1.6528565 3.4006724 3.207524 1.999415 0.60927665 -1.0023483 0.8367611 0.3906924 -1.7215028 1.5511894 -1.5469579 -0.5887496 5.604455 -0.68958443 2.2377977 1.1968478 -2.1286383 4.27012 -0.67307603 2.6513355 2.6869657 -3.9253597 0.76221764 -0.9723039 0.00045710057 -4.2092423 1.813832 2.2128785 -0.14077207 -3.5464342 0.19633947 -0.37004092 2.8063483 1.7336426 -0.5324441 -0.18657869 -1.1798161 2.689301 -0.44899952 -1.36483 2.5879807 3.0632417 1.8987577 -0.695403 -1.1325097 1.5988863 -1.3026985 0.873858 -0.19192933 2.817547 -1.2125491 -3.0265553 -1.5837466 -2.682204 1.9527756 -1.3934596 -1.1070722 2.3358226 1.6844599 -1.022535 -0.48433042 -4.610158 -0.47271675 -2.578135 -1.8360034 -1.6739528 0.68896425 2.470242 3.8463287 2.1519432 0.444277 3.4318836 0.3002465 0.7217808 -5.031089 1.7077148 1.8069763 -1.4195201 1.7251114 1.551835 -2.2175217 -4.889345 2.077515 2.9868937 -1.1562548 -0.8589103 1.3712488 7.2836156 2.445054 -3.0286937 -0.95016056 -0.25359854 3.7508252 2.2953649 -8.137712 -0.7414931 1.4173795 -6.3885856 1.2728806 -3.3864331 -0.26569286 -5.6828456 3.8658922 3.6610093 -1.4577625 0.16129842 5.775646 5.7379365 -2.4086735 -4.1412873 2.7224598 0.31144673 -4.3719177 -0.44802824 0.53696847 -0.28376365 3.700471 -1.9391923 1.546042 -0.040321156 3.060475 -1.1094197 0.45920363 -1.2144079 -1.5250889 5.053635 2.3278162 -0.8280759 -1.3689116 1.7348685 0.39635873 -1.6177025 -0.29605818 4.6028724 -0.071780056 -5.5748234 -0.5882473 0.86969316 0.97632474 2.6986804 4.5247855 1.0608996 -1.619358 0.3273904 0.88455105 4.412962 0.4273255 2.4195619 2.3034275 -0.89975905 -0.1348314 2.444205 1.8632842 -2.2437348 -2.3864207 1.2914186 -2.3296754 1.8523484 0.4350987 -1.896467 2.5892591 0.08481457 -4.0258026 2.231383 -1.0942221 0.76791185 -2.3629692 3.6084511 0.15647486 0.25699112 5.4770246 -2.285596 2.8018022 -6.108927 3.3246486 -1.6500422 1.6531539 -1.6049367 1.8018353 -0.4356701 0.03339094 0.750828 -4.186706 2.2476313 0.67797303 1.7536736 -2.3058991 -1.900037 -3.7688086 0.32004762 2.1403854 1.8176417 -2.8989508 -1.4473932 1.318661 -0.7604145 -0.29807806 -1.68392 2.6097703 0.9480216 1.1082292 -0.26638326 0.3458463 2.0008225 -0.75663424 3.2888675 -2.5686615 -0.6908617 -1.1462353 -0.95555973 -2.5802844 -2.5107157 -2.734655 -2.243604 2.8722591 2.1905684 1.0302976 1.7684342 -0.60458976 -4.034972 -0.8674941 1.0484865 2.185715 -1.0249281 -0.15163687 -0.0059507787 3.2773657 1.677147 -1.7161105 -6.837817 2.9281483 -3.178502 -0.34384063 0.5540933 -1.1879956 -1.8194474 -1.6050541 3.6284595 2.645675 3.1945856 1.5512142 2.9950771 1.9286207 -0.76146615 -2.3860528 1.4994057 1.5613645 0.0351991 2.1538343	Beta-myrcene is a monoterpene that is octa-1,6-diene bearing methylene and methyl substituents at positions 3 and 7 respectively. It has a role as a plant metabolite, an anti-inflammatory agent, an anabolic agent, a fragrance, a flavouring agent and a volatile oil component.
71768133	2.200747 2.7083979 1.4200634 -5.513731 0.56770355 -4.8062797 -1.4139487 4.8682175 -4.2094097 2.7767189 4.113744 -7.3067994 0.8833329 -2.9555585 -2.395331 -3.5210664 -2.6704779 3.2817075 -6.5372505 -0.4497954 -5.941243 -4.573109 -0.60701644 -10.406588 -2.042423 6.0950427 1.2755529 5.4272904 -4.327738 -4.3534446 0.21224779 -4.956884 -0.61244524 4.2687035 4.8364744 4.3718286 -3.9244244 9.875182 -2.0924058 7.536911 -2.4706619 -7.2123404 -0.038560614 -1.197885 -7.0606575 0.43488783 -2.1265132 2.3269808 -1.1528808 5.05765 6.126826 2.893586 4.172846 4.869067 4.0209336 -4.7779145 2.2588809 -1.2812351 0.2706379 -1.6426429 -1.6698413 -7.922624 1.3027626 8.697642 4.5023756 1.1650504 0.07207935 -1.3399044 1.8616672 -1.6740674 0.3724842 -0.95897114 -3.9040604 3.706662 -2.6090708 0.049226202 -0.64464974 3.2305424 0.4914102 1.009472 -5.6227994 -2.4531233 0.2579062 4.4604297 1.9569174 -1.4394231 2.5766692 3.3591561 8.132331 -2.9909952 1.9444774 4.60279 2.9434915 -0.8816441 0.1872986 0.2688311 0.93229914 -0.5188813 2.5785773 5.55858 4.4811964 3.4850557 -4.1995463 -1.6216171 -6.279176 3.4474478 0.5139667 1.7804276 2.2526393 6.5104246 -3.723409 3.3323152 -5.523135 -0.63191676 1.924001 -1.2511578 -0.092427135 2.6015291 5.34222 7.0183034 8.909446 2.6850603 -6.0216317 -1.1109365 2.072922 -9.691782 5.2878885 8.710803 1.0456123 3.2956662 9.312562 -4.604503 -3.8135877 3.207275 5.3182893 -1.2323914 3.4880176 1.6054267 10.634593 -1.5442188 -5.0494976 0.9278098 0.27089015 4.87373 8.6745825 -10.991628 -3.1576874 7.2305913 -4.5874 1.4425772 1.7315415 0.10005298 -5.6526246 1.6820511 -3.1076005 2.3841188 5.539994 7.08738 9.680765 0.39691192 -7.4173975 2.23693 -3.8761938 -6.2974634 5.427568 -0.23281989 4.9003215 6.3183303 -3.8815227 5.4324265 2.4459133 7.7386236 -1.2051437 0.5984848 -1.7202517 -1.0869666 10.221452 4.853698 -8.999921 -11.501331 2.223177 0.9963341 -4.4696727 1.6591066 5.3562555 2.6692317 -2.3391116 0.71636236 4.6143475 7.4053392 2.6231349 10.272121 -2.4004598 -0.7115458 -1.5235983 1.418875 0.55110776 5.2931943 3.2624967 0.27309147 -5.6125326 -0.49946168 2.7788846 2.9949753 1.0983163 -5.918264 1.0237143 0.68655807 0.9442102 1.4195668 -2.684062 -1.358681 3.4906697 -5.8968077 0.7839867 -0.58491194 -6.6988616 -1.9396416 5.8535795 -2.7837977 -2.5541916 4.215416 -3.9750586 3.6283853 -13.944922 0.99486804 -3.4771762 0.203288 -5.6167564 5.8461623 -0.2631963 2.2158134 -4.323602 -3.2272835 1.461392 -0.4535905 8.120053 -0.12144756 -2.820349 1.1213495 -0.144497 -2.2463775 2.2821865 -1.7511847 3.5869217 2.0251963 1.8123071 -1.3551116 -3.6037097 5.0252686 4.885711 -0.05962649 -1.366528 3.1140382 0.018827736 -2.1675873 4.697108 -6.0698214 -4.268169 -2.7873323 1.5235616 -4.283502 -0.35781613 -3.3197696 3.58159 0.7829943 0.7921063 -4.734996 6.7008443 -2.7014332 -3.184361 -2.859323 1.2625422 2.9298286 1.7044232 7.0592012 -2.1126835 -3.1404474 4.369525 -3.4281464 -4.32399 -1.3522993 -3.120016 -1.6572082 7.3628516 2.537238 1.1168352 -0.4819979 4.7848425 4.042481 7.6441793 2.2212818 5.0077624 -1.4068065 1.6012739 -6.539211 3.4290087 -0.59870726 4.390591 3.7022324	(S)-2-hydroxyhexadecanoate is the S-enantiomer of 2-hydroxypalmitate. It is a conjugate base of a (S)-2-hydroxyhexadecanoic acid. It is an enantiomer of a (R)-2-hydroxyhexadecanoate.
352019	-1.297246 2.8095946 -1.5707604 -2.6889489 0.79340017 -4.0050244 -2.4221215 3.215387 -0.41848028 0.36259812 2.4555852 -5.7063117 -0.07152364 3.5921621 -0.28426057 -1.8040065 0.0954099 -0.111123875 -6.4978223 3.9124188 -4.1531034 -1.7039592 -4.224222 -2.5032735 -1.3040782 0.9011389 -0.67324203 1.6327854 -1.2683601 -4.375478 1.2655241 -0.20219888 1.8911505 1.6251371 1.875271 1.1895382 1.2919953 2.308057 0.8201855 1.1559092 -1.4180658 0.26119202 -0.95957386 -0.6071496 -4.256102 0.4902461 1.1790984 -0.13246825 0.03826216 1.0743124 2.337357 -0.07279611 0.552806 2.4045162 1.2491558 -0.9130899 0.15770799 -1.937036 -2.0927792 -2.269267 -0.9625905 -2.426461 3.1577883 2.726608 -3.0729377 1.7707335 0.5593938 0.5767696 -0.33620667 2.3331683 0.016726159 0.9280347 -3.0659564 -0.8335086 -2.023678 0.43031105 -2.2172148 1.2727416 1.792209 3.973015 -1.4656354 -1.0583866 1.1596193 3.2154214 0.26065597 -0.71178365 2.3858845 1.5643768 2.8008537 -2.0787077 -1.9123098 -1.04628 0.75254476 0.5441952 -1.0498286 1.5834455 -0.03595356 -0.01785801 -2.3670661 0.32300806 0.45794448 0.24958855 -2.4661245 -0.8035664 0.6101066 -1.441067 1.49883 -0.47228616 -1.1701335 2.6584706 -0.4096107 -2.0721445 -2.9408472 -1.009774 1.6722299 -1.392773 3.0134153 2.2941284 2.9212441 3.009954 1.3811172 -0.57578254 -3.7954385 0.96839 2.4112344 -2.4060233 5.199583 3.4260056 0.60743576 0.6360531 4.0518265 0.9648934 -3.9652781 3.2607276 4.9992 0.7318456 -0.14710933 -0.73885596 5.990451 2.0572093 0.33155116 0.26726174 1.2845167 2.5086558 5.8268595 -5.1311655 -1.9375249 4.039513 -4.128368 0.8504746 3.6089828 -1.3152903 -5.945907 0.8729632 -1.1978501 0.43318513 3.5369492 3.1932673 3.009491 -2.060696 -2.2251725 -0.3979828 -4.2578526 -2.3983397 0.8500887 -4.7253733 7.200376 2.2297206 -0.82743573 -0.32702732 -0.57007533 -0.2592178 4.1983967 -0.8553266 0.7841428 -1.9288359 4.6021876 1.552606 -2.3373222 -2.5621161 3.5358913 -1.2635686 -1.320512 -1.1523986 4.9285307 0.3358643 -2.6141937 1.0496454 0.32005152 0.55266756 5.642403 0.5941209 -0.032689393 -2.9457774 -1.3139455 0.37130138 -1.817732 -0.29193473 0.80955815 -0.90494716 -0.11018953 -2.466645 0.30916104 0.3305027 -0.047557496 1.1000519 2.636052 -1.7750666 3.4934533 1.7072217 1.7999003 1.841381 0.8643109 3.367134 1.1825804 2.7317693 -1.803809 1.7707256 0.5771491 -1.0205138 -0.17239302 -3.4120789 -3.2439122 0.4764486 -5.3505507 0.16286837 -0.75734705 -1.0259868 -1.504943 -0.004971415 -0.3749176 3.7850947 -1.6978157 -1.8260378 0.5025816 0.58668965 1.2691711 0.26620322 0.011841789 0.12375814 0.85747945 -2.1608636 -2.0910041 -0.10796139 0.9609407 -1.995943 0.245246 -0.97752273 -3.184051 -0.30564976 3.0502849 3.6194901 1.3860482 0.39917785 -2.3744082 1.0598135 2.2491002 -4.2445197 0.3613357 -1.6778389 -0.6305435 -2.114838 -1.6889426 0.7819629 -0.78454226 -0.15957561 1.4313095 1.1599678 1.1489826 0.18879977 -0.48710763 -0.0032496452 1.6964618 2.6421876 5.410501 -2.648655 0.8025365 -0.02289924 -2.6642091 -1.2622654 -2.285214 -1.5940895 -1.1463443 2.3461409 2.9541638 -2.5537739 0.83029145 -0.0143637955 1.2890506 -1.095296 3.8896182 -1.388289 3.2180147 -3.5096865 -1.086382 -3.4768152 -0.10164893 1.6372393 0.77426124 1.1358695	1-methylhistidine is a methylhistidine in which the methyl group is located at N-1. It has a role as a human urinary metabolite. It is a non-proteinogenic alpha-amino acid and a methylhistidine. It is a tautomer of a 1-methylhistidine zwitterion.
51763	-0.51204866 4.4999027 -4.36595 -1.4899392 2.202172 -1.2412384 -6.5794287 0.42806914 -1.954221 -1.4630312 4.1264253 -3.9253383 -0.92313904 2.8210049 1.2960306 1.5098171 3.2615554 0.6011119 -7.9225144 3.5396087 -5.0475917 -3.2076545 0.0257262 -3.1125484 -0.5383984 1.7123586 -1.5405245 3.1583781 0.17303243 -2.4229667 -0.45182586 -0.6087743 6.4216194 6.1491146 0.49363792 4.4321284 0.7552998 0.7310143 1.6696143 -2.3679798 -2.635887 -1.1139095 -0.34263045 -4.280407 -0.070961654 -0.8983369 4.934938 -5.382864 -0.75949097 2.7206535 2.2095735 -0.13976762 5.5090156 2.5567005 1.0992033 3.8331552 -2.375765 -0.44284543 -5.693662 -2.1139448 2.4325964 1.1110412 2.2973387 2.990207 -1.6493866 0.49382666 1.4354894 5.232641 -2.4221284 2.30951 2.1766238 4.2650933 -2.8646543 -3.769347 -0.99057853 -0.7145743 -0.1530424 4.4851103 9.556793 5.872442 1.2318747 -3.5117495 -0.6825882 2.0946968 0.36953345 -1.4823352 -0.04927969 0.4218653 8.238567 -1.6844544 -1.368135 -3.5094037 -1.4595606 2.1154444 -1.2868935 4.4827065 -1.7018894 -0.19544587 -4.1444025 1.6014317 2.4802954 -4.5647497 -6.163277 -1.8937415 4.2484584 -0.49369675 0.56903356 -1.0783063 0.24695948 2.8072715 -3.6433036 -2.645206 -1.450704 -1.7321478 4.936392 -4.367074 1.5409784 1.0457765 -0.023290498 4.5569077 2.5205426 -4.997456 -5.616223 -1.9828801 5.9978905 -2.553177 7.176452 1.6945513 -0.89294887 3.4824514 2.445353 -0.85074294 -7.089922 5.474579 7.736422 1.8358331 0.22324434 -2.5213108 3.1331177 4.8603067 0.51265216 -2.8942225 0.8217929 2.1297555 2.7450838 -5.0490212 -3.8505247 4.72257 -6.4512663 -0.11843784 3.5627594 -0.7961092 -6.0686016 -0.36523217 -0.5012396 -2.1442404 7.260612 -0.82674855 -1.9846002 -5.2126603 0.52271897 -2.0136316 -7.6839046 -1.2700016 3.1073074 -4.869483 7.818699 2.8895667 -1.533076 -3.2314343 -3.2585604 -2.252834 6.6119323 -4.186239 3.9779754 -2.6366374 0.34931278 -1.1131482 -1.1428374 2.140019 2.5744874 0.55590487 -1.9474552 -2.9180107 6.371576 0.44788158 -3.603888 2.7374454 0.1859138 -0.59392464 7.7494607 0.6032421 0.1124309 -1.4710622 -5.3191166 -1.7799797 0.9695264 -3.7596083 -1.2109125 -2.9431047 3.596039 -7.0371585 3.5082202 1.2752048 -0.51280963 2.4579768 -1.1450137 -1.7517295 2.5807009 1.257808 -3.5160415 8.477839 3.785866 2.40722 6.0650353 0.96866155 -0.19115472 -0.2631852 -4.8148866 0.21158153 5.283731 -9.187238 -4.826546 -2.2591748 -2.8454058 -1.9373494 4.858225 -8.775038 2.7227046 -3.38706 -0.30859566 5.495775 2.610988 -1.4108678 -0.639634 2.7515886 1.1525724 1.8946378 1.6386857 1.894594 1.8559425 -6.8363857 -3.227847 3.3697412 -2.9969177 -2.1750977 5.596677 1.435732 -2.4144588 1.084887 1.9309107 3.784019 4.425819 -0.08820398 -5.2063465 -0.50223315 5.065849 -3.7560859 2.8661804 -5.363684 -1.7759706 -0.5169117 -3.3754396 5.138094 -6.490086 -1.7683802 -1.0495981 1.704881 2.0999517 3.9144502 1.7035992 -0.75462073 1.1956711 4.806766 7.8012547 -6.4696584 1.681464 3.313329 -1.8994435 0.2777069 -6.560817 -5.2365904 -2.099859 4.3622227 2.6019723 -2.3950908 1.3275541 -0.51492137 1.658014 -3.8731153 1.3984152 -0.5338084 3.5627031 -3.4601297 2.8958766 -2.3760762 1.9044671 2.6649485 -1.2985629 0.34153202	Apraclonidine hydrochloride is the hydrochloride salt of apraclonidine. It has a role as an alpha-adrenergic agonist and an antiglaucoma drug. It contains an apraclonidine.
16755639	-0.46267176 0.8962705 0.12550497 -0.90022445 -0.6918851 -1.1059695 -0.6606802 0.7987521 -0.6122342 0.94547415 0.72740537 -1.2269921 0.60391307 0.22517769 0.36511326 -0.5163308 0.14603499 -0.03821485 -2.0570607 1.3450501 -1.1184366 -1.5123158 -1.602568 -1.7817624 -0.9454542 1.019112 -0.016527094 1.4319891 -1.026954 -1.6280826 0.14239591 -1.4294933 0.45957184 1.3523126 0.9214355 1.4321084 0.30182993 1.888392 -0.23645698 1.4427731 -1.7158284 -0.504732 -0.4169181 -0.3867296 -0.8646433 0.16517152 1.0638195 -0.05526957 -0.30912814 1.3895813 1.3466995 -0.1065208 1.4642904 1.1225479 1.4927684 -0.032417912 0.3996047 0.6410238 -0.3167285 -0.47879496 -0.038065463 -1.4569416 1.0880548 1.8276174 -0.29343337 0.62589866 0.49241152 -0.6846595 0.3393362 0.71034646 0.751076 0.914309 -1.4256463 -0.109548286 -0.59619784 -0.6789418 -0.5916712 -0.2038114 0.6123077 1.337933 -0.7415007 -0.416627 -0.109749496 0.9947289 0.21251029 -1.7417927 0.03667227 0.54037046 1.3495182 1.0665586 -0.5869277 -0.16458029 0.5791987 0.47903037 0.3532503 1.315723 -0.053186417 -0.056677073 -0.04807517 -0.51692224 1.4084829 -0.6059186 -1.6051306 -1.1299974 -0.94597465 -0.124463014 -1.0597192 0.4593506 0.115387015 0.6800945 0.06351964 -1.1254834 -1.200252 0.024155796 0.95029664 -0.26984274 0.8585809 0.6675308 0.119371414 0.7225616 0.9523406 0.2830438 -0.8593675 0.031638637 0.050850116 -1.7193629 1.6128216 1.2019064 -0.32098678 0.38268095 1.3863841 0.08969501 -1.6295266 0.6551982 1.0566037 0.54776496 0.17611004 0.42125016 3.6781886 -0.27983618 -1.378573 -0.051935814 0.025464127 1.0065446 1.4091411 -3.3105114 -0.43593836 0.9876457 -1.3391627 1.1173031 -0.014252365 -0.5565117 -2.9694538 0.21849164 0.69128704 0.41475224 2.6636705 1.1407086 1.5074544 0.38887584 -1.9573928 0.5931715 -0.6084389 -1.5592208 0.44263577 -0.9463432 2.0190287 1.5642726 -1.1182659 0.13757637 0.29072234 1.1627809 0.81551003 0.2001462 -0.32166612 -0.3324119 2.208517 2.1248732 -1.7287258 -2.5471554 0.977723 -0.93620884 -1.021073 0.16659318 1.2412786 -0.20102002 -1.3042421 0.59395075 0.97840905 1.1217425 1.5597178 2.1719272 -0.34191102 0.14665249 -0.5142042 0.41150013 1.0134227 0.42584625 1.0877277 -0.24108568 -1.2961112 -0.2727565 1.3687816 1.9540265 -1.5060052 -0.9420248 0.34003818 0.9780108 0.88532096 1.2579789 0.15955892 0.58317035 0.16900365 -1.2235686 1.0900815 -0.27721927 -1.7213129 0.0026943684 1.8761117 -0.2683149 0.44513464 0.2345193 -1.3911397 1.637377 -2.3242776 -0.38553104 -0.34390256 1.3281298 -0.8858862 0.9929573 -0.11351954 0.4763166 -0.7413045 -0.29254365 1.2119331 -0.3901762 1.2089193 0.1476715 -0.85520875 0.64118344 0.47541204 0.3096818 -0.006595686 -0.050199956 1.2501695 -1.3927181 -0.41929418 0.49180245 -1.6793468 -0.042495146 1.4701792 1.089223 0.43592218 1.1942831 -0.32898253 -1.1530688 1.1446807 -1.7944509 0.15812322 -0.09737098 0.8079933 -0.5903197 -0.50587887 -1.7005429 -0.4750281 0.510959 0.8073483 -0.47487146 1.6218299 -0.3057193 0.14716026 -0.31972638 0.6912452 1.5146952 1.7492466 -0.94088143 -0.11005767 -0.14922297 -1.2604713 -0.27892464 -1.2923641 -0.65038764 -0.67775893 -0.1918389 2.3238482 -1.1528753 -0.18294518 0.52925736 1.3789659 0.22859605 2.8237667 -0.8210842 1.7115917 -2.5565362 -0.8281268 -2.0872366 -0.87438726 -0.03343367 2.5367503 0.64559126	Sarcosinium is an alpha-amino-acid cation that is the conjugate acid of sarcosine, arising from protonation of the amino group. It has a role as a human metabolite. It is a conjugate acid of a sarcosine.
76959747	-1.142591 4.1113973 -4.0817194 -3.2084188 -3.372481 -2.2854068 -4.32257 2.5299084 0.7398441 0.11519553 2.879691 -6.601517 1.9098426 7.887425 1.9470983 -2.2244656 2.9305155 0.59168255 -8.143151 2.3110297 -2.9833083 -4.8741436 -0.018321447 -3.392473 -2.3725157 -1.416514 -1.239079 5.4818287 -3.0964842 -6.7808394 0.7418103 -1.4094638 0.88534856 6.585848 3.3323293 5.417299 0.71028584 1.178021 -2.300912 0.6215002 -0.8495103 2.1517344 1.8396679 -7.486222 -3.3229058 -2.2818425 4.85638 0.42119786 -0.12863944 3.2174485 6.426846 -2.2450619 2.3169804 4.429463 -1.5436423 0.25513428 0.055344053 -3.2643921 -1.9466242 -0.37858108 0.19801591 -3.2250211 -0.9722821 4.644552 -5.1432004 0.30523854 2.7040133 5.560886 -1.9766768 1.7868251 -1.0505238 2.5343637 -4.7694907 -3.8665257 -1.4174784 -1.1854554 -3.7265646 5.2546825 6.922397 9.447683 2.735615 -1.1090558 1.3614844 4.7069488 -0.61937404 -1.0267617 1.0920813 -1.392626 6.2819552 -2.9035246 -3.7975993 -3.1997406 -1.3837467 0.5112111 0.77079916 4.9958024 2.2267294 2.350614 -5.3279324 0.19117227 -3.0218692 -6.828174 -3.9575205 -0.872518 3.8268845 -0.45713198 0.22545825 -4.1711392 -2.0946567 2.8881876 -1.3938407 -3.1457667 -4.2468677 -2.9460466 4.1120644 -1.1047161 3.383091 0.14825258 1.6369009 6.406783 2.25698 -1.3931143 -4.8498096 -0.71620524 5.7424593 -5.268248 7.858503 2.8959012 1.6902434 1.974981 5.3334317 -0.38485104 -7.560755 0.53064895 6.801796 2.7733457 -0.9569458 -0.5593103 5.8895955 7.742596 -3.1443245 -1.5108132 -5.150517 1.0490361 5.2037997 -6.9692187 -4.3370485 1.7212362 -4.809117 0.2414993 2.161201 -2.5880053 -12.983312 2.8950803 1.8417048 -4.11974 4.743008 2.2236805 1.1717995 -7.178278 0.2979782 -0.24694562 -4.546412 -1.2859292 1.3746294 -3.1314824 7.3171206 3.6714976 -3.5199716 -3.4827075 -0.30041692 1.3457307 3.6826596 -0.60903376 -0.052096277 -4.3216863 3.0172195 4.349366 -2.0990179 0.8354888 3.7026007 -1.83061 -3.524943 -1.0167844 3.595378 -1.3680345 -6.9698343 7.176167 0.043787923 1.6097399 7.0240865 2.2438898 -1.2497594 -3.9944727 -1.7082571 -4.120138 3.1587546 -1.4754362 0.09301476 -0.09145511 0.09983672 -3.5945308 0.9038145 5.550187 -3.0638437 2.9277916 4.060881 -4.030939 5.890127 3.1410902 0.976932 5.661848 1.2287945 1.6713289 5.6743855 0.84692407 -1.1980844 4.087428 0.71280813 -0.52559304 2.3604176 -8.726266 -6.7824745 -1.9438913 -7.486774 -1.3372688 4.3259773 -1.4212233 1.4982406 -2.530876 1.9893107 8.510331 0.29989848 -4.5122476 1.7236376 -0.080301665 1.2955693 0.8843746 2.7066326 -2.2453308 -0.36419597 -1.8101264 -3.6127343 1.8711771 -1.0236439 -4.8661375 3.4047635 2.644169 -3.9194164 -1.3606533 4.2183313 2.7007723 1.6727346 -1.8634923 -3.2089732 1.3893276 2.798134 -1.9394948 2.6871257 -4.6991644 -1.1968521 -1.8906139 -6.52333 3.6847994 -4.754817 0.014317378 1.2184759 0.54900366 0.90426874 1.5872854 3.1265547 -1.9083464 -0.10686469 8.580994 7.07657 -4.5373383 4.3010445 5.5636964 -1.3471147 -3.381906 -6.0986323 -3.6082115 -1.8584137 6.0186114 4.1577215 -2.7213862 -1.9343863 0.8975764 4.305945 -0.572609 3.8122585 0.7703941 7.391081 -3.6317248 -2.043405 -7.00013 1.3175166 0.2974688 0.5468898 4.7342143	6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid in which the chiral centre has S configuration. It is an enantiomer of a 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid.
135409439	-2.2204676 5.7510157 -4.562756 -2.567023 -0.21829388 -6.12164 -6.2086506 3.2417939 -0.83787364 1.3928019 6.724051 -6.7688723 0.24570501 10.501865 5.0700583 -1.4386939 5.131012 2.7412825 -11.208898 3.236809 -3.4394495 -4.190711 1.313975 -4.0223827 1.7865111 -2.3814926 -1.2638643 8.296889 -2.264284 -4.273694 -2.0698826 -0.30186203 3.8107998 3.0313962 0.7269428 4.936808 1.6037167 1.6856772 1.4015354 -1.3404777 -0.17567043 1.513727 0.3430523 -6.891602 -0.49012542 -2.5565467 8.711613 -4.536871 0.84163356 3.092428 6.162778 0.58018875 3.3370342 5.445831 -3.9215417 0.67052686 -5.1630006 -5.9752083 -4.3792562 -1.4956449 -2.307405 0.34582955 -2.3495107 0.50294983 -3.5359 1.0097895 0.043594785 4.0600224 -3.777925 6.820227 1.5861713 -0.11370626 -1.1894029 -0.7003849 -2.192727 -3.3396153 -5.3702793 9.260642 8.445474 10.653832 0.9412005 -4.670646 1.3436308 0.9263593 -3.0709176 0.31817448 1.0589969 -4.9098153 7.7584867 -3.2146406 -2.0779016 -7.1764355 -1.3131752 0.70251733 0.65862685 3.036817 0.31215185 0.86995286 -6.4495907 0.15091746 -3.2017257 -6.449796 -7.941393 -3.0186114 6.676813 -0.41507483 0.44822845 -3.3559139 0.934951 -1.6271777 -3.6889963 -4.8073764 -3.9799228 -2.2853131 8.010304 -3.550319 2.5066936 -0.8514985 3.0380075 7.299776 3.819765 -1.2772487 -8.22332 -1.7815584 10.017878 -5.1948867 6.303657 3.9678159 -1.4137123 1.9241744 5.3366547 1.2596793 -8.559385 0.008107737 10.416662 4.7741213 -2.0393748 -6.0339527 1.2360035 9.25675 -3.4554634 -1.5298837 -3.147436 5.7610006 8.765452 -4.8495965 -3.1262157 0.2728703 -7.8641634 0.91625917 11.488231 -4.708244 -16.825306 3.449895 -1.9759041 -0.18923722 5.4414268 0.2929709 -2.1455314 -8.884713 -0.28011936 1.489844 -4.5601935 -2.2847316 5.9792943 -5.349645 11.642624 3.797617 -1.811536 -6.1738486 -2.3480635 -2.38985 6.916576 -3.0567682 1.6632414 -3.2694871 2.9546444 -1.7314883 -3.6836617 3.0359526 6.6294084 -2.20578 -5.853306 -3.5811203 3.3234937 -2.2720218 -7.3879848 5.933001 -2.3389947 -0.86709744 6.3190055 -0.5814353 0.29989433 -2.2218263 -7.530386 -2.3059664 3.993984 -2.7372754 -1.8663391 -1.4655764 2.2793374 -11.333912 2.3126838 3.7952561 0.49987978 3.2411478 0.549866 -3.637945 7.783305 1.6312548 0.060525864 10.508637 1.6998789 3.675533 4.681376 1.2807617 -1.4009061 4.313334 -1.7872132 -2.9368742 1.7769171 -10.93535 -4.026721 -2.7064648 -6.629563 -0.9986504 8.330218 -4.57357 2.9792728 -6.2073846 3.2106504 9.203968 3.8608608 -2.0556352 -3.3102725 0.32319605 -2.7581275 -0.85505986 3.389829 -3.24589 -1.0453409 -8.649934 -6.92011 0.020406293 1.1333016 -3.4611425 4.9459314 -0.28337038 -3.0909336 0.36850968 3.258564 5.381804 4.6960773 -1.7772565 -3.5626245 -0.58243275 4.031506 -5.8616133 1.8972069 -6.3117237 -0.25414428 -6.0545154 -7.4822016 5.289678 -5.7053366 0.32084772 -0.32122403 1.766495 0.7096453 4.9422317 4.388589 -1.2433935 1.5444175 11.205091 11.256472 -2.6396015 5.409533 4.7049866 0.7874166 -2.7948036 -9.7985525 -8.818969 -5.697854 7.354455 5.885088 -5.9018273 4.1215463 -0.8554771 6.2296424 -0.1507321 0.66426355 2.1903858 6.8919883 -2.283587 2.269133 -4.842379 3.9439747 0.57739574 1.4061937 5.268199	Alizarin blue is an organic heterotetracyclic compound that is naphtho[2,3-f]quinoline-7,12-dione carrying two additional hydroxy groups at positions 5 and 6. Used as an acid-base indicator. Between pH 0.0 and pH 1.6 it changes from pink to yellow, and between pH 6.0 and pH 7.6 it changes from yellow to green. It has a role as an acid-base indicator. It is an organic heterotetracyclic compound, a member of phenols and a member of p-quinones.
119440	0.57741535 0.23916861 -0.058917068 -0.047426403 -1.156616 0.8513081 0.63614786 0.29337248 -0.5520294 0.4813318 1.2197394 -0.65336955 0.7229669 -0.025810631 0.20284556 -1.0669746 -0.23669589 -0.59707725 -0.75442994 0.39548033 -1.1289994 -0.34173006 -0.3917504 -0.61180663 -0.8882427 0.11132988 -0.39956447 0.50746727 -0.08621593 -1.673435 -0.55302596 -0.6377639 -0.11682379 0.88143635 1.0972598 -0.029336218 0.04086437 0.16923214 0.9489459 0.24346042 -0.6479971 -0.5202803 0.341801 -0.54867005 -0.34158346 0.26820773 0.605566 -0.52904844 -0.10469429 -0.02821186 0.9449865 -0.25064528 0.33914593 0.8349272 0.47970277 0.090517096 0.21415824 -1.0624635 -0.42470956 -0.04927434 -0.1392165 -0.5339223 0.16745561 1.0172517 0.20250061 0.4769409 0.46321917 -0.4307788 0.19141467 -0.3742454 -0.4996305 -0.17481068 -0.8549284 -0.262963 -0.35849577 -0.04591853 -0.4058066 0.6506011 -0.025203958 0.115350425 -0.5152422 -0.245777 -0.15948565 0.7740351 -0.07621445 -0.24363364 0.19424361 -0.17855164 1.1882983 -0.2847186 0.09236711 0.13781598 0.0766958 -0.38489774 0.19312376 0.489316 1.0795974 -0.28913283 0.39715463 0.026289515 0.4656153 -0.3389144 -0.26346326 0.042066187 -0.4748682 0.17090766 0.6401822 -0.07322548 -0.2835142 0.65808403 -0.47717208 0.2462506 -0.4513504 -0.36854035 -0.08541109 0.8412234 0.11115966 -0.24614882 0.6736813 0.43955278 0.31328803 -0.094532095 -0.5457565 0.35797885 -0.19308315 -0.70266193 0.1706078 0.9758152 0.7662491 0.40392742 0.9462064 -0.55609226 -1.1069657 0.39665854 0.1615488 0.26659822 0.79530007 -0.03067721 1.076601 0.21964923 -0.11925754 0.96585774 -0.36017987 0.38361475 1.0953169 -0.810762 -0.67899734 1.080404 0.12037426 0.3857993 -0.12584385 -0.053877294 -0.89190876 0.11947455 -0.18706608 0.2866333 0.3041621 0.59126544 0.15054569 -0.2709528 -0.59882605 0.23514923 -0.5949557 0.20411484 0.35536236 -1.188563 1.316813 0.8681441 -1.0853465 0.97571146 0.39519486 0.6612029 -0.11698478 0.5598101 0.117843896 -0.26845002 0.6588898 0.69055057 0.40556157 -0.7835713 -0.010804743 0.41922784 -0.5049835 -0.14378725 -0.11841768 0.22483921 -1.0009882 0.63939685 0.18548113 0.42701393 0.2617496 1.3482704 -0.02111721 0.10989292 0.41566738 -0.3818578 0.5395191 0.07510982 0.5196697 0.049449205 0.16242407 -0.25582314 0.64891136 0.87241215 0.0041841753 -0.08555482 -0.19295588 -0.3848549 -0.15710595 0.46733838 -0.48445007 0.22408998 0.62710214 -0.4939261 1.1647735 -0.12967855 -0.56165385 0.30747187 0.34261408 0.90595305 0.6797984 -0.6004483 -0.28497756 0.49469805 -1.4664545 0.11910865 -0.03284417 -0.53085524 -0.11863721 0.02828011 0.55263245 0.6447669 0.29183555 -0.22289562 0.32450813 -0.12909287 0.18546154 0.34537095 0.41220367 -0.10114542 0.415157 -0.85087067 0.07186267 0.5487764 -0.23025912 -0.089360386 0.95892733 -0.036709413 -0.8061816 -0.15670541 0.36890972 -0.114348516 0.8543355 0.241158 0.29658383 0.007353395 0.16096461 -0.2079564 -0.13025765 -0.9689399 0.048449025 0.48043513 -1.1357366 -0.25901395 0.29682368 -0.19022743 0.06271255 -0.6713475 1.2784458 0.145699 -0.43159127 -0.17761928 0.3906074 0.4713212 0.648804 -0.5243494 0.50611544 0.34133235 0.61850846 -0.56804264 -0.0751332 -0.41427222 -0.5586184 0.82707363 1.3024762 -0.31459254 -0.28301382 -0.041790232 0.036228176 0.6895365 1.0698886 0.28480914 0.6287681 -0.5184148 0.798563 -0.4851033 0.18698448 0.34707558 -0.20509371 0.05782534	Ethoxide is an organic anion that is the conjugate base of ethanol. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate base of an ethanol.
717531	-1.8075876 2.449725 -0.12501097 -1.7669809 -0.77946913 -5.931404 -5.072761 -0.8052548 -2.521097 1.9628572 8.013453 -6.0296082 2.4852529 6.7474422 4.120455 -0.75448716 2.5852664 0.4663888 -7.7618775 5.570082 -1.2209318 -1.8100408 1.7161661 -5.681635 -2.2693334 -0.42512938 0.5976792 8.075176 -1.8459544 -2.5310256 1.2647034 -1.2531252 2.280853 3.528846 2.4056122 3.591094 1.4702721 2.1764092 1.3035889 0.052257903 -0.4595744 2.783788 -0.9897675 -4.056596 1.4928545 -3.4798307 3.646638 -3.845946 0.71650225 1.4831933 4.4752064 -0.9127434 0.75802326 2.0992253 -0.12732796 0.5208901 -2.4813862 -0.49408272 -1.2489197 -1.6376674 -2.0138154 -0.49696115 -2.071355 3.806383 -0.387655 -1.1558914 0.70707154 0.06205395 1.7840303 -0.37155735 2.2234952 0.5604627 -2.1041195 1.143726 -2.0201066 -1.739886 -6.4975686 6.5843587 4.7549043 5.8928413 -0.6908719 -3.1622286 -0.64665 0.9309862 0.9263376 -1.9119762 -4.804598 -2.8608425 6.1378193 -1.7871907 -1.7085528 -2.882485 2.4043992 0.9503216 1.6367552 0.33000112 1.5082786 -1.0938823 -2.5118616 -0.19022565 0.7686743 -3.9597769 -3.492839 -2.156293 0.36990485 2.8032835 -0.03566491 -5.384544 2.0356405 1.5989981 -1.4719446 -1.8646278 -4.8848443 -2.8117657 4.275485 -1.4373308 0.9307785 3.2140772 0.847895 2.9301724 3.4657178 -0.84305763 -0.084652126 -0.74402106 4.782486 -6.262901 4.4445925 3.8156195 -3.763109 1.4021574 1.3256987 -0.17601924 -6.2893314 1.1422518 4.5470057 2.749829 -0.52541065 -2.2352235 3.615961 4.637595 -1.7020338 0.57237864 -1.4672527 1.1559204 5.703033 -7.267889 -2.6189456 1.3265065 -2.2624724 1.547069 3.0918667 -2.0053637 -7.1006036 2.417682 -0.007213488 2.5162106 2.2285032 0.17477041 3.5930512 -4.6687255 -4.520037 0.4601717 -0.15013294 -1.4450954 6.021542 -1.8014957 5.3444524 5.6479163 -2.7195988 -1.4439894 1.5277151 2.9889276 2.559491 0.29869688 1.4038177 -0.79119813 4.152657 1.8761141 -3.7460976 -0.50277555 3.5681584 -1.6208684 -4.9294453 -2.067242 2.778895 -1.0185819 -5.2161965 0.8866808 -0.5037056 0.7371303 2.5503724 -0.616694 2.395073 -0.8605997 -0.84537315 1.4350833 4.378981 -2.2727444 1.8144445 0.036743633 1.3251002 -1.5763574 1.8395327 2.2424002 0.29968303 -0.48690516 -0.14003457 -1.5565848 3.7529478 1.1695013 -1.686359 3.2686 1.9289204 -1.7354711 3.9561884 0.07278535 -0.8313452 1.0584788 1.0379587 -1.2162733 2.6539116 -2.0685081 -5.539672 1.0114229 -3.8720276 0.50497174 2.4919384 0.5253743 0.06258011 -0.8546447 2.0954018 6.7360272 -0.4905569 -2.6232178 -1.4673153 -0.4619929 -1.6142529 -0.46000868 -2.6234326 -1.3743584 -0.6773619 -1.5209563 -0.6001526 -0.6574571 0.37514743 -0.24818262 0.4273625 -0.2260268 -2.6135862 1.0976489 0.31044748 3.0256088 2.6086698 0.13058677 -2.1092622 -1.3301773 1.9500325 -2.5261886 0.08305912 -3.368623 -1.1029522 -4.1054997 -3.7457557 1.0166084 -3.4676747 0.9613474 0.6205497 0.39377472 0.0032845289 1.2062689 0.2856754 -2.9296439 1.5203327 4.4769073 3.6868165 -0.9666514 1.7741996 3.490364 1.6963973 -0.5118464 -6.7098274 -1.354837 -3.768673 4.0605497 2.8120918 -1.3515574 3.892244 -0.40224272 2.7631042 0.59542894 0.93374515 0.4991213 3.7743068 -2.1844218 1.1848352 -2.2079558 -0.56862414 -0.48544636 2.4104714 4.7942457	3,4-dimethoxycinnamic acid is a methoxycinnamic acid that is trans-cinnamic acid substituted by methoxy groups at positions 3' and 4' respectively. It derives from a trans-cinnamic acid.
25181190	-3.445607 10.054001 -11.105725 1.6534547 -5.168539 -10.560147 -8.601528 0.63441706 0.7073798 6.309258 3.1568995 -8.988869 -0.11813037 20.452541 3.358177 -0.4219153 11.821461 4.5211954 -20.352068 8.858071 -9.073995 -12.648761 -5.587592 -5.776761 -5.413378 1.4017055 -3.2973256 15.872577 -4.1694245 -10.475128 -0.014180653 -6.2871265 5.6260524 12.371898 10.837229 4.396116 0.24350783 1.1713576 -8.544042 -2.9422085 -1.6755471 8.249904 6.242579 -9.379224 -3.9929395 -11.705872 8.911064 -0.7728096 3.817649 8.475121 10.597255 -6.3235908 9.833968 3.320447 -1.379221 3.4955173 -6.702344 -4.23334 -7.573725 0.64697003 1.0374228 0.25719362 -3.937314 11.743047 -4.7531343 -2.5963745 4.598211 12.987275 0.2945726 0.012461692 -3.1649098 5.8680863 -8.372663 -3.1557376 4.560047 -9.504593 -12.7747755 18.301807 13.871278 16.440535 0.7518773 -6.078753 6.5822563 10.765027 -0.46251512 -5.1762266 7.2507663 -8.726449 19.105648 -11.748085 -2.8095644 -5.4910107 -0.36378077 2.7471933 -6.55121 11.266399 0.14869015 4.8084464 -4.617993 -4.2482924 -2.6901777 -14.987494 -14.838787 -0.90493095 17.113619 4.7220454 0.8497001 -12.987621 -4.06948 10.421329 -8.322941 -7.688675 -8.206227 -6.649312 17.541012 -7.4877462 7.692998 -0.7836811 8.733416 10.444785 3.5023816 -0.6986019 -12.769276 -4.788627 18.841772 -20.233076 20.787806 6.1331763 -2.2971604 13.542222 10.764963 -2.4700284 -17.779598 8.833157 23.022482 7.146242 5.192544 0.7466315 6.5845394 18.33348 -3.4723225 -4.461339 -4.0288205 8.120037 16.903381 -4.4569044 -6.515571 10.946443 -14.049049 -0.12826264 9.685396 -5.5163126 -29.635489 4.199865 -2.9623125 -6.2275085 15.657686 2.3747659 4.7603507 -16.524488 -7.554171 3.8092432 -16.664156 -4.2245655 4.689241 -5.5615816 23.737146 13.74849 -13.450664 -12.093831 -0.29701668 10.280192 11.15989 -1.7940338 -0.32149494 -9.711102 5.0803375 11.7637 -5.326989 8.480812 3.8250597 -0.18428066 -12.901463 -7.669575 7.8444533 -10.352298 -10.893225 10.633411 3.7678647 0.6395012 12.319328 4.359176 2.9972634 -2.1296232 -4.350661 0.5246284 7.4671144 -3.0830057 -0.4858293 3.7153816 3.286769 -16.738773 6.357773 13.315198 4.1477566 6.4511127 2.356175 -9.4782915 6.3312144 4.7780323 5.4027934 8.153468 4.3110023 -2.6765914 6.5469217 5.9989505 1.4168707 3.0986557 -6.4394093 -5.795993 8.587629 -22.014997 -7.092297 -3.7888122 -15.139308 -9.491023 3.0124092 -6.828797 0.16854674 -5.5479555 5.9440603 12.063984 10.157495 -3.1559715 -3.073335 -1.9038161 2.3784878 1.382791 -0.9366626 -7.5292172 -1.4553756 -12.424555 -10.894415 2.135094 -1.98296 -7.4041195 6.0699263 0.8214549 -4.2924247 -5.170226 12.091395 12.761805 -0.7821249 4.193101 -5.3276124 5.7129903 11.13005 -11.9127865 -0.6711854 -5.993529 -8.047978 -3.741124 -17.996517 0.59573704 -15.917529 -2.8410535 -0.3458737 -0.36352107 6.390542 8.399736 5.02085 -9.747772 -2.7221153 13.541026 13.111626 -10.592575 5.4867406 7.9981813 -3.0578516 -7.170103 -23.529263 -10.969138 -9.675719 15.609996 9.310185 -12.390858 -5.6457634 0.9806548 17.246775 3.309424 -2.3418868 -5.7542677 22.489534 -5.5252748 -0.6354313 -14.585709 7.7983813 -5.950254 -2.2014933 9.9951105	Jaspamide P is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle and an ether.
86289747	4.4732285 5.849243 1.2361326 -4.691999 -0.6375632 -7.0538607 -3.5997877 4.0840983 -2.6911051 5.327819 4.8300567 -5.8129315 -0.57147837 1.0060549 -0.872978 -1.927369 3.7396955 1.4359689 -11.056072 3.2719865 -5.5763736 -8.457362 -3.242427 -9.835721 -4.850666 7.426621 4.1714993 10.392907 -2.4636915 -6.058587 -1.1481369 -5.446813 -0.003468603 7.2749367 9.938697 3.2235677 -2.3751597 10.023765 -1.9167789 5.2589116 -4.4643145 -4.059435 3.0635755 -0.30088884 -7.8744116 0.5531772 -1.1441312 2.4041407 -1.1923491 6.2652 6.6198673 0.7116748 6.160641 4.1135263 4.6012535 -2.62854 0.9512042 0.8672035 -0.34065667 -2.3791456 1.8578168 -7.1058874 0.60540843 9.850314 1.5604548 -2.5555072 1.1728212 1.234664 3.6978142 -6.4105234 1.5406189 2.9418955 -6.9961967 2.1100283 -0.46503532 -2.0889287 -5.513081 6.4250007 1.8440012 1.699635 -5.6299267 -5.1616564 0.058163792 5.907316 2.916158 -2.321905 1.1402534 1.2285401 8.015471 -4.8436775 1.9251294 4.9819937 4.2287636 0.1218621 -1.6880124 0.46080977 1.4738982 -0.9855084 0.88858294 0.6244371 4.8560653 0.2408066 -6.2855453 -2.4516687 -2.1704197 4.980115 -1.5145172 -0.8164893 2.4675736 7.8030944 -5.3161664 1.6320406 -5.2420053 -2.1390605 4.4300156 -3.0286093 -0.8721594 4.8249164 5.5424404 6.7573323 9.110766 0.880829 -4.6916294 -1.9373716 4.3569837 -13.151362 7.922807 8.418641 -3.44862 6.203384 7.4501605 -3.5118048 -7.7999697 4.711406 8.827642 -0.2296574 4.739619 1.5713526 12.220477 4.4411283 -3.1565454 0.880458 0.39068952 6.199955 9.301001 -10.692027 -5.31873 9.660299 -6.3733335 2.3222394 2.0111876 1.3392706 -8.435505 0.7273552 -2.5351136 1.7194504 7.7968526 8.534592 12.804711 -3.906893 -13.727791 2.4874287 -3.8821294 -5.756507 3.4459429 -2.0029917 8.229705 8.842656 -6.999558 4.102423 1.7243488 8.220532 0.5963096 1.8887832 -1.5004363 -0.11781411 10.232115 6.8821816 -5.879818 -6.126919 2.3417735 0.63246584 -7.7705903 1.704805 5.697534 1.0924783 -2.6779306 -2.233983 2.723874 6.480087 5.1645737 10.804273 0.12507081 -1.1185725 -1.1144093 5.1375775 4.0064287 5.070937 4.142863 2.053864 -2.8107312 -0.80171984 3.9940414 4.884953 1.6164933 -4.5135794 0.85436195 -1.4365515 1.3487172 1.5118201 -0.7685669 0.64354897 2.662684 -7.4870143 2.7206736 -0.043264344 -4.6313796 -5.30688 3.9012578 -3.3752675 -0.38313326 3.541492 -5.086588 6.042577 -11.942602 -0.31386375 -5.3892584 1.8815117 -3.910005 3.4084172 2.4022732 0.66549474 -2.6941538 -2.952453 -0.123672396 0.48056588 10.028998 -1.2824907 -4.179875 -3.0082788 -1.333381 -2.0195346 0.19356915 -1.0301646 3.8690944 1.2585586 0.35779536 0.04552047 -3.0468888 2.698165 7.098262 1.1673117 -3.8973846 3.079071 2.5949993 -0.574036 7.4680047 -6.6436167 -6.87806 -4.0005574 0.6270935 -5.780921 -1.5514157 -2.8038077 1.7807612 1.1880325 3.7461758 -5.069251 7.3785152 -2.7018886 -4.75385 -0.32945085 3.480963 2.2966828 2.447327 7.999108 -1.333225 -4.3330593 2.6388764 -3.3347905 -5.1245236 0.14247306 -1.2132645 -2.2903037 5.5164976 -0.72561586 -0.9516422 -2.7670085 6.7773237 3.563755 5.9676604 -0.3389973 8.316373 -0.45662948 1.131921 -8.7832985 4.0060587 -0.9618702 5.3083835 5.6752024	15-ketoprostaglandin F1alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 15-ketoprostaglandin F1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 15-ketoprostaglandin F1alpha.
25271602	7.960471 22.150272 5.791859 -12.710208 9.857695 -28.384756 -3.9384625 21.487923 0.6820201 15.667924 18.789711 -22.140656 0.05295849 3.858857 3.396839 -11.746764 5.2437544 5.3123217 -40.29226 12.671755 -24.117268 -21.561483 -18.402878 -29.825495 -17.314697 15.819684 4.7605515 25.06686 -12.812916 -18.321136 0.7891279 -5.038078 3.6707356 20.700647 23.853552 13.474538 -2.002795 33.911816 -2.027759 11.334873 -15.190054 -8.575612 -5.284561 -9.3308735 -28.900616 -0.63602394 3.9769957 3.2727509 -2.9404652 16.468489 26.521143 3.4578047 17.365807 16.835417 22.74502 -12.776519 4.181554 -2.7047389 -6.3591204 -15.374223 1.9700853 -22.922514 11.820617 28.455095 1.5964066 -0.77300435 3.692286 0.9617876 8.523713 2.228514 0.29808962 4.9159203 -24.453835 16.051678 -2.2409625 2.8786306 -18.410341 14.431294 6.537238 7.4533033 -15.299572 -12.067205 -0.38641483 16.010073 4.5335293 -2.882748 15.331903 9.478731 27.307245 -16.383698 -1.626678 6.1255307 13.718587 3.0469282 -5.0909586 -2.5202498 16.035349 -3.7951405 11.414441 11.565054 15.561917 13.926987 -16.735447 -2.4220018 -10.631928 3.1659508 3.7008517 1.4281169 11.7285 31.301294 -21.7014 3.1931925 -19.987629 -3.7407718 15.110769 -3.9627717 -3.3068902 5.9051967 18.46648 23.334167 28.638819 2.9737763 -32.907013 -1.8205558 14.493176 -35.571476 34.765804 24.584757 -1.9511005 26.334429 24.642817 -7.215353 -21.333069 23.843208 33.332443 -2.2783508 13.164487 3.6907542 40.05995 15.252228 -8.541052 -3.6437037 4.7244306 21.630367 37.788967 -37.459755 -12.803933 36.870396 -31.426617 5.8197956 20.152283 0.36060214 -28.836403 6.757809 -14.408125 10.50631 25.988121 30.784744 38.47469 -12.412836 -23.761728 3.221461 -28.241943 -17.234755 16.230555 -9.335284 35.19997 21.745579 -19.918404 5.422286 10.7164545 20.047998 11.236945 -5.5220733 -0.99529505 -6.961804 38.117954 14.035733 -15.768291 -17.659714 3.542592 -1.4918947 -11.664938 -0.5898349 23.283419 7.0618696 -4.6989484 -3.8896034 7.92576 7.995567 18.239632 23.885641 0.12248346 -5.452372 -6.513556 9.04737 3.1847143 4.4528112 3.1507676 -0.75909615 -16.733896 -11.926006 15.925271 18.959984 4.5034275 -6.2681065 3.373089 -2.7979248 11.152514 13.626113 -0.14826557 3.2918923 6.7884545 -6.7739925 1.9444008 10.830029 -14.366662 6.0384088 21.30199 -5.376082 -7.276152 -1.4621557 -13.856519 12.989869 -34.971745 -7.109445 -10.939348 2.2475953 -5.854905 6.0720534 -0.6631743 14.082484 -14.000003 -9.86792 -0.90342516 2.7674727 29.188805 -2.9675636 -8.072992 -2.9682646 5.1186023 -3.6007648 1.5072827 -7.2296443 14.863132 1.2428734 4.7223845 -11.905812 -8.038544 6.2868924 20.449762 6.5810184 3.1718168 2.642128 -1.7740602 5.195985 10.278454 -28.29841 -12.804987 -8.1451235 -2.1680098 -16.215193 -4.6435876 -7.1744905 12.145142 -4.456024 8.932631 -5.3836436 16.151468 -10.007377 -6.5118346 1.7737176 14.981876 0.9687475 21.125988 17.088251 -9.083766 -18.083214 7.062951 -2.681219 -4.230247 -7.68415 -10.752652 -3.0118344 20.074867 -5.7218795 2.5480304 -6.82587 15.497745 -0.0074319914 22.865995 -1.9718512 19.78985 -4.9681964 6.4096355 -24.732296 5.4454403 7.273197 11.495174 13.417381	3-oxohexacosanoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxohexacosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It derives from a hexacosanoyl-CoA and a 3-oxohexacosanoic acid. It is a conjugate acid of a 3-oxohexacosanoyl-CoA(4-).
16755626	2.6145027 5.25134 2.34938 -3.5586338 -1.1465149 -5.8145237 0.7878118 4.338537 -0.49330074 4.5252767 6.9901447 -1.764461 0.8748272 -0.1298306 -0.3919857 -4.9960365 3.5215364 -0.21984906 -9.025086 3.744905 -7.930583 -7.052929 -4.03592 -6.1880274 -6.2397404 1.962538 4.4637237 5.159141 -4.0969915 -4.261535 -2.094077 -2.0260458 1.3866758 7.772456 4.1962585 5.2344394 3.4081292 5.071742 -1.8837128 5.9868793 -4.5365295 -0.35340756 -1.5959868 -3.8825817 -5.860591 2.0671515 4.0298786 -1.0469751 -3.0261567 0.9983294 8.060334 1.2919515 4.0034847 3.7689924 6.3823543 1.2929313 3.228407 -0.05133398 -2.3252027 -3.7981155 3.8106284 -3.7889626 4.2319493 4.7542086 -0.12038389 -0.70184225 4.5237737 -0.060319297 3.0958657 0.25854057 0.61854386 5.187933 -7.9557495 2.670694 -1.1874081 0.4761455 -5.6689286 -0.89756787 2.5714674 1.7873737 -3.0110197 -4.598548 -1.7652777 1.2115489 1.6125178 -2.0106401 3.0554028 5.2756214 4.5555944 -0.28031653 -2.020272 -0.035927296 1.6137247 3.1248982 -2.566471 2.389496 6.3159637 0.5090197 2.4503353 2.2813606 4.8869867 2.8301437 -1.8526651 -2.2183876 -2.9640512 -1.4405432 -3.1211233 0.1438306 3.21331 7.7919254 -7.2040105 -3.9009454 -4.860668 -0.30228394 2.706689 1.186291 -1.0862637 -1.533592 1.3758603 3.2909017 5.78168 -2.1863935 -6.4208426 -1.581738 1.1117644 -6.82458 6.2935214 5.6576543 0.11957399 7.2254505 4.87192 -1.0567167 -5.653485 3.7477455 6.06992 -0.0800006 1.9253962 0.60174555 10.463894 2.8482695 -2.4542055 -2.8911934 1.4745606 6.0673857 8.682774 -10.28381 -1.1966381 6.776153 -5.554512 1.2875092 3.227734 0.092119426 -7.0022173 1.828275 -1.3441862 1.6582738 5.2551 6.290181 6.7828813 -2.8301458 -4.655528 1.7903283 -5.473406 -4.1139283 2.7898266 -3.41618 6.6341724 3.5116067 -7.198559 -0.16086183 2.2752104 6.6098847 1.8733969 -0.9617573 0.096309125 -3.162064 10.747752 6.3343062 -1.3415143 -3.479152 3.2503724 -1.8343874 -3.8269484 1.9579738 2.8115797 0.07044316 -1.2112013 0.8766797 2.5174422 1.7601326 3.6770113 6.3910174 2.1205828 -2.0338154 -1.2828262 3.3604672 3.8783069 -0.14763346 -1.5083683 -0.8885629 -5.225439 -2.4922528 3.9279406 5.7340283 -1.245248 0.88612187 1.4439347 1.5432602 4.6948237 4.6254597 1.903417 1.2777747 -0.70130455 -0.50021636 1.4644608 1.9795414 -4.6398606 2.4866467 6.0545297 2.2600248 -0.23730484 0.6282225 -2.5951846 3.7674506 -5.870499 -3.9967422 -0.5894736 3.1843328 -1.4867069 -0.15002355 -0.3058066 4.693675 -4.0492525 -2.167889 1.6926777 0.11993301 5.0372334 -2.3879569 0.3733813 -1.0043942 4.0192943 3.2227476 0.4753542 -3.542078 4.9947705 -0.5699919 0.3056046 0.29174253 -1.4274184 1.2909415 5.7861886 3.241885 1.0936576 1.1241708 -2.8272815 1.1520936 3.2212632 -4.2171497 0.76562995 0.19219363 1.4478279 -2.7844687 -1.221953 -2.4934757 2.2807543 -0.3113647 3.3408585 1.0279269 5.407417 -4.6977057 0.55501384 1.9690225 5.611287 0.8844687 6.016815 1.5683848 -1.2927058 -3.148811 -1.0651367 0.7500054 -1.2787943 -1.2151855 -5.33244 -0.3881979 6.389124 -1.7939025 -0.50428253 -0.99723744 3.7831757 -0.46135673 8.340512 -0.42515594 6.1588974 -2.2295234 -0.6496558 -6.9521475 -1.6979564 5.1790442 5.19309 2.704102	(R)-4'-phosphopantothenate(2-) is an amidoalkyl phosphate. It derives from a (R)-pantothenic acid. It is a conjugate base of a (R)-4'-phosphopantothenate(1-). It is a conjugate acid of a (R)-4'-phosphonatopantothenate(3-).
71581115	0.8973 16.221043 -1.5616584 -21.55678 -8.302798 -26.091501 -4.7939653 13.287867 2.4895031 23.713034 17.360836 -17.142569 8.084736 13.965567 13.733645 -19.922974 16.764858 -4.3295784 -51.630478 -3.024703 -4.7922525 -26.785341 -21.893263 -27.44907 -19.108791 -0.8040768 9.34957 46.26099 -12.224782 -21.533813 -2.5284507 -1.4257925 9.483482 14.000958 39.87136 12.127352 -4.1088777 22.172283 2.5833046 -1.0131121 3.5566406 -3.927926 -3.2447863 -19.087 -25.966257 9.551561 0.36023504 10.576808 -4.085958 28.79171 26.774488 -12.582398 30.093077 24.34053 28.746967 -9.55833 -11.327504 0.7693661 -8.344256 -20.750984 16.88184 -22.767048 5.7403975 34.021404 -16.197113 9.890106 10.984726 -6.325133 21.738976 -6.6437798 13.808175 15.796972 -40.29641 11.311113 -7.547197 -2.160556 -32.927883 17.22621 9.823211 -9.773662 -23.807678 -6.5261817 -12.271985 12.807287 8.223397 -1.7567556 13.922508 -2.7238867 25.220327 -10.17567 -4.6401896 8.895577 24.944868 6.4867864 -3.891979 -4.9015427 24.946108 1.4976286 12.296956 -6.5579453 18.947195 0.34615806 -31.198267 -12.054865 -5.9261923 14.238998 -2.8611047 -3.6661537 17.562593 19.090626 -18.121096 10.753518 -25.276577 -5.2933683 6.370373 -17.665657 -16.005886 12.494794 23.772036 36.529953 32.131226 7.1907954 7.0670857 8.384373 10.872587 -55.690323 38.273792 31.21062 -15.091921 31.479605 16.093863 -0.7748502 -35.43812 30.46627 43.40262 -3.2398229 4.8799562 6.2790194 60.894024 35.486996 -24.114931 0.14315134 -0.9608868 22.656073 36.170425 -65.62078 -13.298237 26.571756 -48.0796 7.9749594 -4.13814 2.8565094 -49.00202 19.700304 9.520085 1.2954733 32.748714 42.04827 58.63529 -20.497114 -52.216187 10.898098 -18.634918 -23.172255 13.5197935 -6.0895877 30.636915 32.348232 -28.65794 6.271167 19.08879 36.84902 5.203884 6.9999933 -18.579012 -9.355505 44.587025 33.25968 -15.37272 -16.202347 -9.168152 2.71432 -27.37107 -1.85576 24.459917 5.4769354 -7.845101 -6.09764 4.030329 4.322723 8.202631 38.799484 14.328215 -5.6287456 2.8601491 12.002975 20.359789 2.092981 5.237056 13.634022 -5.1888385 -1.026616 19.17481 26.259684 3.161399 -6.055511 4.573297 -9.066691 8.545291 11.134354 -13.617608 7.519373 -5.57966 -25.806479 5.911317 0.8941338 4.5356393 -1.2450883 28.358437 -9.81892 -4.6674147 22.154665 -19.307657 20.56471 -35.834526 5.9852343 -19.038624 10.128894 2.496926 11.4451065 3.204829 9.610193 -10.449369 -14.328966 6.218835 4.6978526 21.440332 -16.026407 -24.27778 -26.323263 -5.9661994 9.656232 0.45545563 -13.31013 3.6432538 10.650031 -0.21774127 -7.133036 -10.691653 20.234837 11.872487 0.6460194 -2.5294554 7.959919 10.484527 0.68376064 13.269314 -30.188223 -14.075217 -3.752552 -10.683664 -32.574074 -9.267811 -1.5821126 5.717164 13.072595 17.43408 12.862742 20.427284 -10.064457 -11.841326 -4.3208756 14.036577 5.5869956 15.869075 32.879616 -4.6098475 -6.8767343 17.2474 6.2297354 -23.883503 20.82425 -16.204994 -5.5413074 25.0348 -13.212695 -7.3285522 -9.325208 36.759182 21.092863 26.012651 1.8166118 28.451012 4.1587834 3.1962109 -28.428368 1.5406575 10.0105 15.292909 10.205066	Beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of a beta-D-Glc-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-).
10676014	5.771885 9.265423 4.136935 -10.634771 7.0482717 -9.901173 -4.369912 9.934487 -7.2899384 5.732716 12.68836 -13.338922 2.796922 -1.3816195 -2.2589571 -8.625609 -3.0463955 8.892304 -19.278002 0.30248186 -9.464503 -8.47417 -0.44330114 -18.501835 -7.6111975 12.13576 -1.0831004 15.940914 -10.5732155 -12.196867 0.5866709 -9.393711 -3.3288567 9.264706 12.707152 10.347682 -7.524528 26.030071 -2.406063 11.222146 -6.5899334 -12.352002 -3.4399958 -7.030302 -19.038294 0.72681963 -0.36372894 3.6932797 -0.71256423 7.623598 15.136917 3.5612245 11.231743 6.84773 11.56715 -13.117208 2.8776996 -3.5204132 -2.8227985 -6.962612 -2.187141 -18.311918 4.222779 20.454575 8.369542 2.979178 0.6322207 -3.9795122 9.049014 -3.8118026 -1.2750946 -0.21661162 -10.269555 11.193551 -2.5718029 2.3814886 -7.5070333 9.881501 2.5850177 5.748045 -10.414749 -3.124303 -0.86581725 9.999855 2.6430001 -0.46641356 9.180072 7.9846683 21.502935 -9.03665 1.6315671 10.084884 10.761439 -2.5480132 -2.1676104 0.46907324 8.405017 -1.4273462 11.4185295 12.0509615 10.399097 8.280282 -6.8580985 -1.0270554 -18.862986 6.577299 3.6790707 -3.3630378 6.9184976 19.061697 -10.099048 6.232226 -16.09601 -2.2465646 6.2299466 5.2983036 -3.1825361 5.4458394 10.070124 13.305515 21.121864 3.9822276 -14.331319 -0.81050074 6.9758725 -30.864035 17.24442 21.462456 3.9765105 14.367433 18.943224 -11.710999 -8.90857 8.999371 13.315786 -0.52379954 8.988258 5.6253867 24.676504 1.7795284 -11.538367 2.4024541 -0.78588164 7.4760976 22.059921 -25.595387 -5.257459 21.313698 -14.947814 2.9458182 7.8961434 1.4125171 -15.815107 3.3179808 -9.576216 8.506481 10.200332 20.173658 27.455256 -2.5220346 -17.18407 6.2643065 -12.654645 -13.299198 14.673056 -1.0993484 11.389383 17.413754 -10.227745 13.618026 12.367068 18.646248 -1.3050549 3.0836892 -4.2537107 -2.1196241 28.263779 9.136823 -18.289865 -21.965092 2.7126384 3.5013273 -9.49274 -2.186771 12.292048 7.406832 -5.900664 3.626533 7.1518035 13.50231 7.441152 24.824736 -3.2019434 -2.1335878 -1.4086664 -0.0072882175 2.2405324 12.12751 6.092714 3.1494534 -14.616381 -3.208712 6.050051 6.8938975 5.841942 -8.6866255 1.723438 0.60899997 2.0706937 5.017117 -8.830021 -3.2305658 6.546865 -13.9811735 -2.7046998 1.1482577 -10.425136 0.15372318 18.809544 -4.51654 -6.11397 9.933663 -10.298859 7.0650535 -29.69162 0.36158615 -9.399572 0.5227908 -8.460405 10.221731 4.110001 6.7764187 -9.763397 -11.090038 4.076417 2.0866067 21.458416 -0.7511126 -9.465302 1.1765571 -0.56357634 -2.6439772 6.7543817 -6.4873476 7.344951 3.878647 3.8051038 -2.6293616 -4.4578505 11.352598 7.9222283 1.5240492 -0.13841574 0.8712001 2.4858701 -3.0834973 8.985244 -13.244491 -10.420263 -8.057851 5.560447 -9.912841 -0.27345267 -9.959872 14.980725 -0.876125 0.27164787 -10.793265 12.477313 -6.3078823 -9.161023 -4.480675 7.077721 3.4819095 5.9871173 19.78011 -6.4890027 -11.147554 11.621771 -6.6304517 -5.0848665 -4.5023203 -7.881923 -3.1252453 14.577862 5.9560876 5.876848 -4.751128 9.152993 6.159939 16.841541 6.0408206 11.603656 -3.4126465 9.715633 -14.201995 3.5336776 3.1957164 7.944999 10.857878	1-palmitoyl-2-lauroyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 28:0 in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and lauroyl respectively. It is a phosphatidylcholine 28:0 and a dodecanoate ester. It derives from a hexadecanoic acid.
71306353	4.431611 5.058279 0.884549 -3.9188411 -4.4464426 -5.4092674 -5.7778244 1.334784 -6.5575724 6.9190755 10.991594 -3.559924 6.5852985 3.5579464 3.3451037 -5.4669557 6.868398 1.1142467 -9.116762 1.9976425 0.19833757 -4.135458 -2.5442019 -4.4239287 -6.725787 -0.59034765 6.546367 10.959897 -2.4116714 -5.9349484 -2.2061682 0.20492369 -2.2295446 2.1742933 10.759247 5.4208765 3.012974 -0.61389697 3.163403 1.9783082 3.3901064 -1.2532067 0.53466976 -1.5170889 -0.39094737 5.005823 0.02192457 -1.7811537 -1.4692982 -2.9245763 5.8520794 2.0384524 0.75117075 2.1622124 -0.41793317 0.21353915 -4.589064 0.64148784 1.8365644 -2.554869 3.5264206 0.27582678 -1.7691379 4.3238373 -2.3067732 3.61378 2.8700306 1.2421312 5.313604 -7.241596 6.767913 0.5288374 -7.104124 -0.43978217 -2.9633954 -0.827472 -7.165312 4.605206 3.091071 4.8577175 -3.1135836 -0.3353219 -0.15747774 7.193815 0.2381884 -1.4963615 -5.3017883 -3.6599164 3.8553445 -1.3163269 0.88299865 1.3736126 4.5159802 2.2388444 -2.0603395 0.27607843 0.3409712 -1.4753308 -2.2892694 -0.5767502 3.7692864 -2.5941596 -3.3724825 -1.7253131 -2.3120034 3.3899238 -2.121438 -0.67456365 3.4550474 1.2189655 -2.5639353 0.6957488 -8.07187 -4.915396 -1.0392998 -2.1919143 -4.1257772 6.2479715 2.9698386 6.5418625 5.7222247 -1.9858191 7.909818 0.40851617 4.204089 -9.488382 6.0516853 4.0232925 -1.9960784 3.2753785 1.7764856 -1.371602 -5.494195 3.1173148 2.9217281 -3.0500019 -0.7399808 -2.4924788 8.496369 5.477335 0.30099118 0.22118118 1.6515993 3.8857832 4.2206087 -11.26258 -3.896732 3.8341887 -2.6477911 -4.109463 -3.6733687 -0.53412026 -5.454281 2.7382948 5.5213 -4.0839744 -2.7398458 3.6897967 7.49351 -2.1187491 -5.92327 7.0487747 2.7089338 -3.1796935 4.1579123 1.3989913 0.56403035 7.614995 -3.6730175 -0.7492752 -0.7908485 8.968192 -1.2670238 3.4496074 -3.416893 1.4400355 5.7759204 2.1522713 -0.8581339 -1.6089435 2.3366566 -0.7919762 -6.5555863 -1.7611325 -0.0031645298 0.4337852 -6.647426 -0.006742373 -1.5921886 -0.7523642 3.5309575 5.5993357 4.7684355 -2.6567476 4.910527 4.9836664 7.613851 -2.627854 4.441347 3.3856475 2.4775496 1.995086 -0.09821509 0.8419935 -1.156174 -1.2153653 2.517069 -3.2537017 5.031016 -2.190752 -1.1816429 3.4315197 4.8732953 -2.886468 3.8623683 -3.939855 2.8428552 -4.2808332 2.0405314 0.07285733 0.34264636 6.459504 -4.2378883 0.7006356 -3.0776048 4.855325 -2.1569855 0.32881638 0.2694011 4.0405912 0.39465982 2.818904 1.4625522 -2.4677083 1.3056711 -3.2160192 -2.6480148 -5.8861036 -4.025078 -7.2931437 -3.660072 0.60395396 0.29111063 -3.380023 -1.6641517 5.0047135 -3.6899083 2.0525088 -3.2735326 5.0298414 1.7577639 1.6788875 1.4939128 0.8657528 0.69466794 -3.5021417 4.102207 0.51067007 -2.0107956 -2.451562 0.6745223 -4.3653426 -3.4894056 -2.547249 -3.057474 4.689047 7.169421 2.176424 4.1959043 -0.8788595 -3.0495822 -2.8601208 1.0442418 2.3219442 -3.4765067 3.8305614 0.5518854 5.572901 2.5387337 -0.9199803 -8.52052 7.9195347 -4.1213574 0.84143233 1.6753136 2.075513 -0.19453716 0.76035714 3.5708544 5.612533 3.2545555 2.215565 -0.1337121 1.5135878 -1.9603407 0.40600187 -1.5719422 2.6141384 3.1515915 1.1893	2,6-dimethyldeca-2,4,6,8-tetraenedial is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'- and 13-positions. It is a dialdehyde, an enal and an apo carotenoid.
52937781	-2.456059 8.426686 -1.9606985 -13.080055 -2.838583 -16.717466 -6.5312414 5.8520317 -11.071825 4.871156 10.541274 -15.143672 4.739786 7.3612676 4.19501 -6.151113 1.6910384 -1.3176923 -20.932137 7.813106 -14.850009 -8.4342985 -0.8772575 -15.757847 -5.476719 -1.7394629 3.8488703 17.596786 -5.6555724 -11.899926 0.039409705 -7.64343 -2.2540407 9.88865 9.213088 9.2962055 -0.2186665 8.826697 -1.9428641 7.749857 -1.7917687 -0.4562404 -2.4999597 -9.121905 -10.978507 -4.4134803 7.854251 -0.22725919 -0.6312171 12.760187 14.678506 1.9127713 5.358819 8.469688 3.874588 -3.9128299 2.1918654 -4.666012 -6.008821 -3.6631098 -5.4914627 -6.986246 6.894736 12.070742 -7.1881843 8.559135 6.2649674 1.7112114 1.2086916 3.447803 -0.58779556 9.477293 -13.82562 1.6616639 -8.447079 -2.1192238 -10.604455 8.238043 10.132236 14.969439 -7.49052 -3.2337072 -2.6048863 8.169225 4.4996057 -8.109166 4.8693027 2.359521 17.606808 -1.831568 -2.705994 -4.620887 -1.6821367 4.78934 -0.85011005 7.1289797 0.047689296 1.277857 -7.758329 1.4622473 2.279263 -4.4857736 -10.504715 -8.74053 0.9560765 -1.2513505 -3.7836545 -3.9082897 -2.7649353 7.8531957 -9.910914 -11.771767 -17.016975 -1.2752173 6.499028 -5.383135 5.105376 9.800785 4.3328056 13.891838 7.6146574 -0.95853823 -8.755465 -1.1631306 11.75766 -18.336594 18.174286 18.138498 -0.42934355 5.657833 21.079536 -2.0637555 -19.99649 11.424281 13.313429 0.7297091 -6.0271387 -4.8647375 16.84289 4.6431727 -9.204993 -3.4696317 -3.438103 10.017808 18.571611 -21.39222 0.3514318 5.2213383 -13.688678 1.7685887 5.8205376 -6.828103 -25.427868 8.42757 -0.6432743 -5.093411 9.658846 6.1982126 9.760469 -12.825385 -11.415682 2.1346219 -6.1792984 -14.030302 5.6636057 -8.224144 20.629763 11.849662 -8.182088 -1.0545805 -3.6477602 11.233065 7.3816833 4.1398377 0.08759765 -9.693335 17.259329 11.01099 -18.121822 -15.170569 13.950577 -1.5069185 -10.307903 1.8734431 11.77617 0.80953294 -14.083431 9.081841 2.905294 8.560649 15.02919 10.537364 1.4105037 -8.022296 -4.658878 -3.4810088 10.908731 1.8796507 0.2870326 0.45141494 -1.740538 -12.51616 6.404518 8.7018795 0.03335615 -2.0403347 6.2516174 0.5825927 11.814545 7.1055436 -1.4623181 6.3295264 4.2549973 -0.7316251 7.00119 5.883355 -7.1943088 3.571746 4.0826902 -2.013569 0.61447084 -3.9602494 -11.077216 1.211081 -21.74378 3.8707256 2.8364928 1.2626452 -5.148877 3.3899572 7.7110972 12.496 -4.7422695 -8.196773 5.4764113 2.8305461 3.7486975 -2.0111256 -2.060908 -2.2852592 2.899738 0.5663303 1.513113 -3.4254308 2.3649638 -3.372828 0.012802094 -0.54607475 -10.918546 5.166842 9.837151 8.154096 3.458022 3.6042955 -7.8944416 -1.8094438 10.690624 -7.2856545 3.8161209 -3.393789 2.608051 -7.975587 -8.180394 1.0516908 -4.6164904 6.274059 1.6343497 4.1239967 8.881856 1.3027884 1.8361002 -7.7529154 2.7568545 13.831378 19.047424 -6.4214773 2.7434978 6.6989436 0.09751144 -5.9896226 -17.45133 -4.0364165 -8.732359 12.700052 11.347421 -0.7078905 5.685117 -2.054632 9.990085 -1.0152128 12.8337345 4.607297 13.544806 -12.252673 -1.6959887 -15.109263 1.4993706 3.2577705 5.4818196 5.679737	(+)-jasplakinolide Z3 is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of phenols, a depsipeptide, a member of indoles, an organobromine compound and an ethyl ester.
3730	-1.4455092 7.80213 1.8381186 -15.908016 -3.0777893 -9.710574 -0.39776897 7.9817414 -5.8349814 3.1037858 8.425114 -8.635979 -2.4865746 -0.17995465 3.1700664 -5.9736576 1.1335583 -1.8086206 -18.931282 10.834284 -9.537604 -15.283762 -7.126196 -11.870904 -0.7947723 2.8240688 7.418502 6.053888 -0.65372765 -9.135898 5.080944 -7.016526 -3.9846153 6.7480264 5.806811 10.799437 0.39266765 11.673587 -0.99719834 6.0910945 -6.93389 -3.922775 -5.6887345 -5.647174 -0.04261948 4.6322756 4.2137656 0.21787164 -4.389326 14.635065 11.576738 5.167931 5.585578 7.8590207 4.707082 -0.066989675 7.286786 3.5020456 -3.09508 -5.5705595 1.5696652 -8.237308 7.9335375 6.047709 -3.7814915 5.3681593 8.096657 -2.516929 -3.0436432 5.687252 3.7325974 2.0552876 -12.604572 0.42980853 -10.12811 -1.9194556 -4.2533116 3.3524532 10.456082 9.083282 -11.773178 -3.4818234 -1.5712867 2.7828429 10.266211 -5.725263 6.2688804 7.0407896 14.036583 2.2008152 -3.4180665 1.3348523 -3.5786533 4.7767143 0.341765 6.999322 3.079293 1.0883507 -2.3431542 3.795209 11.437249 -4.337802 -10.455117 -7.773815 -2.1600428 -3.8395457 -4.7986894 6.038263 -0.62473714 3.6383052 -6.414711 -3.969727 -9.5442915 0.97777957 5.526439 -3.8381526 -0.54888165 9.75574 -0.83767414 9.666781 6.7864494 -0.68021446 -8.002529 -0.6943827 3.5379672 -8.933006 10.28224 10.225444 -6.53439 4.867752 14.8061 1.0429738 -17.131996 13.254486 14.04707 0.6367026 -3.5923445 -5.079742 20.510668 4.389609 -9.223393 -4.405539 -5.030009 6.039403 15.140355 -20.325485 -0.43506762 10.167778 -8.891929 2.3305562 4.642569 -0.88126016 -14.630902 6.259157 -2.297663 -2.5092292 15.431288 6.8301644 5.158192 -5.889131 -9.25594 -1.3871081 -7.07912 -7.1259522 10.200526 -6.6275787 17.123775 6.6724014 -5.7362146 3.464118 1.5324231 6.7013135 9.6231 -4.0630183 -3.1472723 -0.19911104 16.549513 10.1909895 -11.855831 -8.935649 4.2474003 -3.0642304 -8.607521 6.286309 2.9839506 -0.053055137 -3.7621214 10.6201315 2.4103684 3.0486038 5.2642317 8.321893 -0.9775609 0.87801695 -4.065583 -2.042344 4.732322 2.4973211 2.103909 0.39859697 -2.5843804 -10.470298 3.8281283 7.1160026 -1.8324444 -6.1948957 -0.09429061 1.6698691 1.580932 6.010335 3.0568953 6.684684 4.514056 3.8071206 3.0198507 1.7773527 -8.961268 4.0616417 4.6649413 -1.1718279 1.2307862 5.789551 -5.9126267 10.190911 -14.411854 -0.6632991 4.6787734 5.292254 -0.55385584 1.4474682 2.4269776 8.195311 -5.1997786 -6.599013 5.5774918 -0.831942 2.7188249 0.51732713 -6.959472 -1.3396538 4.3023796 0.64320695 -1.1448894 -7.0966935 13.639153 0.46509016 -0.4643529 -0.54891837 -7.1883717 5.985039 7.372176 7.716512 5.776705 5.098549 -7.89673 -7.541173 8.861529 -8.53632 6.4263377 -1.0264459 0.07340086 -10.99357 6.5870295 -2.5474985 2.0664256 4.523655 7.851155 3.3264363 10.801122 -2.9805403 4.164475 0.47597677 -0.6780416 4.631216 14.107137 1.3067446 -3.2003222 -3.180453 3.130814 1.0186806 -9.546077 0.09688413 -3.7550764 3.1351576 13.778765 -3.5477777 3.4294558 4.689483 8.031158 -0.86179376 9.511957 -5.880757 10.938031 -8.88924 -0.26317823 -16.990896 1.6576718 4.421834 10.838157 7.468347	Iohexol is a benzenedicarboxamide compound having N-(2,3-dihydroxypropyl)carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an N-(2,3-dihydroxypropyl)acetamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound and a benzenedicarboxamide.
10214	1.6405883 13.791498 0.15244433 0.012183707 5.2195597 -19.928337 -4.0863237 9.203829 9.345543 6.7488546 8.06657 -11.453731 -5.2998343 12.566256 6.631858 -2.994155 3.1271095 -2.3765244 -23.826954 11.054317 -11.776442 -9.093931 -14.479052 -4.116819 -9.961094 -0.18968089 -3.3137815 8.156954 -1.9354274 -7.214926 1.2406538 3.6309383 2.9969397 6.3802843 13.505948 1.5170331 1.0188278 9.62403 2.2901537 -6.4160547 -7.9903755 4.1361594 -3.1397195 -2.286165 -9.848956 -0.1871861 5.112183 -0.38894674 -0.15133446 7.6121655 10.099214 -2.1436958 7.699169 6.574428 8.9515295 -1.6506617 -3.4399517 -1.0137141 -7.876455 -8.142114 2.5352726 -5.293645 5.2566595 6.7672353 -7.433621 0.933277 1.5443617 1.8209668 3.28499 2.7301068 1.1051292 1.3325202 -10.422133 3.6674826 -0.82703495 0.7850474 -12.762352 10.898298 4.063148 6.2074113 -1.1158452 -5.9873915 0.53850865 4.7962646 -1.891319 -0.10667237 8.367222 3.456045 8.526727 -7.519118 -2.9520552 -4.334424 1.8701713 -0.8761882 -3.7784448 -1.0952668 10.793986 -3.4881945 1.6698859 -0.7039601 2.9692497 3.3229694 -11.57678 0.6352227 3.7939665 -2.033157 3.4372692 -1.6056979 4.4135056 9.307608 -11.41452 -0.36526984 -1.7486165 -3.5488853 12.2661495 -2.8464036 -0.4186251 1.6847306 10.372833 8.555105 11.713038 -0.40559283 -20.108519 -1.7975061 9.041063 -10.343076 19.711517 6.2484426 -3.9694328 10.216893 3.9166586 2.9338264 -10.564201 13.467589 19.398298 2.0913732 9.244526 -3.13331 13.325338 12.274751 -0.036129594 -2.478551 2.8883111 6.852994 18.24339 -7.638476 -5.75513 17.411367 -14.137828 1.8272148 13.619687 -0.96058404 -14.702547 -1.5987269 -3.5086536 5.387826 14.794936 10.382349 13.353171 -5.925572 -5.628389 -0.36698297 -16.51058 -1.3846686 3.3480525 -9.203282 23.897861 4.4134088 -6.9973187 -3.0739336 7.20408 3.2653124 11.963688 -6.421809 1.377495 -1.3996019 10.808483 2.7518673 5.249405 2.916834 -3.9049613 2.2507372 -2.672801 -4.273316 10.466573 -0.42519552 1.3238796 -4.017512 0.5211112 -5.3314695 12.511052 3.9475176 3.2561185 -0.4797678 -3.5745738 2.9708483 0.553105 -4.8559084 -4.120926 -2.2490675 -2.3300118 -7.723133 10.047401 10.869861 5.780644 5.1911583 0.42962107 -4.351509 7.6425376 11.02475 1.743666 3.0143585 -2.7338905 7.005886 -0.75828236 8.631442 1.9764569 5.9439654 3.7910254 -3.76784 -4.825548 -14.326213 -5.302965 4.6952944 -5.471744 -10.466417 -3.2326546 -1.5474973 4.6444216 -3.7322564 -0.78838134 9.172171 -0.43283096 1.451493 -2.892011 0.69385296 10.7275915 -1.698798 -5.341124 -4.6179695 1.1628747 -5.028481 -4.0860615 -0.8451889 6.5783453 -0.68844295 1.3445694 -6.7787666 -0.8464643 -4.5787377 4.5837455 5.554842 4.072021 0.50312096 -0.04736124 7.8345795 -2.1686516 -15.599158 -4.259585 -1.112235 -4.895476 -3.8295004 0.9033835 3.017239 1.9357502 -5.5587053 2.7021327 2.5410912 -0.17045136 0.87198055 1.4020944 4.7979016 5.6790195 -3.1607578 16.884264 4.1169605 1.9418075 -9.651597 1.0229894 2.5907784 3.4349372 -7.1607904 -3.385685 1.8050653 6.5817456 -12.51397 1.6815113 -6.6558514 5.1834955 -4.241055 6.1812744 -5.8563933 9.999031 -5.4029403 1.2177949 -7.8203354 -4.8575854 2.8364065 3.300435 3.8221183	3'-phospho-5'-adenylyl sulfate is an adenosine bisphosphate having monophosphate groups at the 3'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an adenosine bisphosphate, an acyl sulfate and a purine ribonucleoside bisphosphate. It derives from a 5'-adenylyl sulfate and an adenosine 3',5'-bismonophosphate. It is a conjugate acid of a 3'-phosphonato-5'-adenylyl sulfate(4-).
12547	7.9774146 3.2747152 -0.835313 -1.6875207 -2.8446527 -0.8907174 -5.080465 -0.7819702 -0.5245358 7.5056896 7.1398478 -5.087306 -1.5704095 7.869332 0.18985544 1.060373 10.260847 -1.1107147 -4.929826 4.8210015 -5.2208843 -4.8557973 -8.071966 0.19830397 -7.7735014 2.562218 0.5070121 13.791466 0.045863032 -5.0357637 2.9137301 3.0534582 -2.5732872 4.801128 10.4152155 -2.6668794 -0.92400956 3.7622213 -3.6290174 -0.585295 -6.050486 1.8362925 11.522391 -0.15957333 -0.05919357 -1.6242474 2.9792666 -2.576014 -2.1698456 4.0438623 4.595774 -3.932623 3.38316 -1.736165 0.46053177 6.7613826 0.7391207 6.3086505 -2.3053083 0.6803677 6.2768726 -6.7356024 -2.658566 10.809582 -1.864908 -2.5176382 1.2684097 2.970995 3.7226756 -3.6216211 -6.252241 0.37299523 -2.6203353 -1.1403645 5.485182 -5.422975 0.052861135 9.798555 3.449707 2.8437302 -3.2778819 -1.1160107 -1.0447221 8.19926 2.8694463 -7.0892825 4.306328 -5.395796 11.797167 -5.3753085 5.632245 -1.4188875 -3.5585375 2.5000243 -2.6781867 6.104474 -3.5509803 0.30455947 -2.5409822 -0.85585564 0.3063696 -9.395612 -7.7683754 2.1425574 5.2086663 5.2228417 -7.234879 -7.7049427 -6.7725406 7.936688 -6.8978376 3.3346102 6.008682 0.11169567 6.7683773 -5.787957 -0.21083592 -0.60739017 4.9310102 7.0247774 1.5402875 3.840023 -3.0213885 -2.2752237 7.2566395 -9.533547 8.553692 2.5265298 -2.6746247 7.983423 3.1425242 1.438419 -9.767216 3.1870375 6.6244664 2.1986983 7.005769 3.8740318 6.05252 6.056688 -4.4677 0.8549048 1.3186572 4.164942 -1.7535734 -2.6367273 -5.410659 6.745932 -3.1131258 1.1473097 -5.2205415 -0.29449195 -3.9910915 2.0693362 4.3714466 -3.0192919 3.8053236 3.2701015 5.8851604 -3.4852676 -6.4194107 0.894677 -7.916024 -3.553472 -11.013573 -2.8168483 7.527604 2.440099 -2.963052 -2.4168153 -1.914359 2.462494 1.3565794 1.055795 -3.53578 -1.6814767 -2.5617015 7.0624785 -2.3812227 3.074783 -2.4313898 6.383141 -5.903627 0.66406304 5.8857517 -0.49776092 0.41385183 -1.4853549 1.4298146 3.179804 6.1345224 6.41954 4.400588 -6.092634 2.1155906 2.1643183 4.5582957 -0.33249167 2.3712673 4.4888325 5.519917 1.8185567 4.716006 6.376209 5.0752616 5.951641 2.5480723 0.29372394 -0.5969759 6.3803 -0.6007135 -2.812906 -3.9569323 -5.6506777 3.2478478 2.2449892 1.6975272 -6.9608088 -2.7758744 1.7966398 6.118567 -5.424585 -3.5562077 -1.2921485 2.1022189 -6.280616 -4.128238 -0.840223 -0.986831 6.4092035 -3.0698938 -3.636234 4.8997045 0.17844497 1.7908359 4.499087 2.7837973 1.7018727 0.030138882 -7.3035717 -5.5799475 -2.7385309 -3.8224335 2.4592445 -6.602118 -0.76027244 0.2045824 5.6828194 -3.1687298 -4.1952224 2.9091005 0.7252912 -0.1796064 2.881578 0.03854005 7.5857997 4.995229 -4.3345304 0.015687488 -0.5199742 -6.2627735 3.6282253 -5.376379 -0.98008835 -5.3774986 -4.2170167 0.11524469 -4.0834007 6.9992633 1.4560754 -2.2866545 -2.5272813 -3.9132216 4.486289 6.8901258 -2.7959142 -3.3738093 -3.1432312 -2.7330885 -7.944322 -8.163404 -4.7573624 0.41619062 1.0303829 -1.0044761 -6.9613824 -10.639958 -3.3417046 8.873382 4.216928 1.635393 -1.4191031 9.945828 0.8656808 -2.504789 -9.280697 1.1555325 -3.3152833 -0.11595869 5.7775016	C21-steroid is a steroid that has a structure based on a 21-carbon (pregnane) skeleton. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure.
91826592	7.1094227 5.7716575 -2.0696294 -5.730748 -6.859209 -6.4571643 -4.430767 -0.37447453 -0.079254836 8.265567 8.79746 -11.525417 -2.3371966 12.141816 1.3976035 -0.9260366 9.808603 -3.8559918 -8.485409 5.6471767 -9.65849 -10.528185 -9.314498 -2.960752 -9.966213 3.6823637 1.0674715 19.004704 -1.8235779 -7.4293804 1.7576575 0.44433278 -3.335267 8.081386 13.778974 1.3909711 -2.6304545 4.683 -6.518348 3.362943 -6.4083347 -0.14893621 12.566422 -3.3830602 -5.4610376 -3.168158 3.7979052 -0.7037039 -2.3317776 5.6842003 7.798647 -3.3062732 5.0083385 2.1529162 3.234705 7.270183 2.5587013 6.435365 -1.2018445 -1.7891765 5.612127 -11.25788 -2.072436 12.846372 -3.2852697 -0.93076414 4.795981 4.603366 3.1371918 -5.3727055 -5.1268926 3.4616046 -10.082938 -3.1004124 3.082158 -5.9169784 -2.297578 12.437048 5.14653 5.8763304 -4.54888 -1.919786 -2.6990418 9.218783 5.1284976 -7.668816 4.4466615 -3.7813907 16.173594 -5.2324867 3.8599849 -2.0540395 -4.3591375 1.4092469 -2.8932402 7.8544602 -1.1755677 4.228152 -6.2301965 -0.46609855 2.7479453 -10.291719 -8.502998 0.6464168 3.8287287 5.0770698 -9.213668 -7.6964965 -5.047027 10.39741 -9.474168 3.2422585 1.0733138 -0.16205986 6.93457 -5.6487436 -0.81124973 -1.1092894 7.6691794 10.917799 5.188872 4.5901747 -4.7782197 -1.6069379 7.55978 -13.44804 11.640582 7.7158537 -4.2842965 7.9946165 7.053073 0.16192535 -12.807295 2.116872 9.016165 3.0175183 4.6885276 4.9171505 13.851178 6.744617 -9.193281 0.3660166 -0.009596795 7.226243 1.7864318 -9.594791 -7.573338 6.3406086 -4.463664 -0.7619904 -6.5443597 -3.9215791 -9.8452 4.758742 5.7354198 -4.012221 5.1002464 5.718549 8.444891 -3.5787826 -6.663619 2.950036 -6.8063602 -7.1680636 -12.357535 -2.7263756 9.347128 2.631372 -4.941287 -2.5807502 -1.2138429 7.444682 0.083362386 2.7959077 -4.426187 -5.7362137 -0.22872564 10.787328 -5.442838 -2.7912202 -0.7173064 6.1804733 -7.0743294 0.96422607 6.1753 1.4428427 -4.323823 3.4370773 3.6631565 7.0712366 8.835538 9.130242 5.753669 -8.683425 1.7978355 1.1581275 8.606173 1.5073794 3.2568727 3.5325677 1.9811026 2.01079 7.403721 10.497154 3.4494376 3.9101627 6.6788106 -0.8527993 3.0372038 6.543642 0.32764032 -3.3123116 -7.2137694 -6.930194 2.6923673 2.0792882 -0.8295746 -4.097803 1.6151568 2.7946866 5.3335156 -5.9869094 -6.547462 1.0074286 -3.4944022 -8.336286 -3.158856 2.300195 -2.7984939 7.904603 0.43230158 0.28695512 2.441294 -3.6499438 5.3013425 2.1687546 6.1392474 -0.20025599 -0.60373247 -9.109241 -7.191881 -0.22826949 -4.8143415 1.919159 -4.939804 -0.257349 -0.8764258 6.3247437 -4.8792586 -4.9641714 4.4900384 2.0164475 -2.4011524 3.309452 -1.2139361 8.56347 6.4942327 -3.5429158 1.3862224 1.8838524 -6.6998377 1.4598973 -5.4276533 1.547502 -4.0616927 -2.612682 2.7091885 -1.6131603 7.5979004 -2.2974553 -0.9834336 -3.8144488 -3.5179777 11.024979 9.269987 -0.93075556 -0.1511327 0.41787696 -2.6648912 -8.576618 -13.2801 -2.5124695 -1.0582211 0.62577283 3.2795691 -7.026265 -12.43436 -1.5154772 11.178276 4.6964474 7.7868567 -0.20256597 14.679459 -0.810811 -5.959672 -16.557251 0.41663593 -3.05685 2.3413348 7.5559444	3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylate is a steroid acid anion that is the conjugate base of 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylic acid.
53262298	-7.6377807 20.300941 11.289717 -1.3217494 2.208744 -56.116787 6.556842 -1.7747982 34.39247 11.8607 -1.9017258 -13.92733 -27.679605 19.710064 15.015666 -7.6140213 15.348973 -24.466244 -67.99693 31.93345 -16.382671 -42.557922 -31.230202 -13.720784 -26.146648 6.8465343 6.6323724 17.18291 4.885306 -16.950535 6.680088 -4.8245645 8.498106 24.778112 48.594055 -0.37559724 -14.293491 28.87847 6.3452897 0.031381287 -31.55785 11.310612 -5.840365 3.0533483 -8.352698 -0.1917099 -2.8650563 19.452024 -2.5389974 59.475204 20.090929 -8.886324 28.399376 3.3384225 43.79092 1.0555419 -11.403826 27.49242 -10.776209 -5.5716696 12.1470375 -20.681047 2.3188791 15.776804 -17.20832 -0.51903784 12.206085 11.907392 -2.2537959 -22.127174 1.9087106 12.932813 -28.813488 13.129026 0.6793604 -18.601738 -48.188343 32.160755 -2.8590329 7.1811714 -26.752073 -20.15859 -14.83197 8.212861 15.517336 -6.263345 25.593225 7.1773853 22.039967 -10.19813 -3.8449254 -1.0075635 -1.1767323 9.302445 -5.1326966 -14.171899 24.255016 8.569826 1.1202286 -10.698432 27.26366 -2.725797 -38.513786 -1.2590007 26.402742 12.354363 -2.8904262 3.560824 4.6965847 13.779359 -20.783014 17.978725 11.52747 -5.9053974 41.277153 -26.990805 -12.112841 14.570502 29.411585 22.205982 26.679743 9.634631 -32.352436 -10.521914 18.214184 -55.95517 45.823627 22.202402 -35.572887 22.795612 -0.46154392 11.397521 -34.6209 46.41354 60.22934 13.226518 14.9276 -9.80679 42.712383 38.85033 -23.473015 -0.33481207 10.37897 11.744158 61.933872 -20.590588 -22.111921 45.566635 -35.969276 6.319418 25.400492 11.930788 -26.776413 11.193401 -0.6205944 16.699987 51.59912 28.006104 55.27288 -12.703289 -51.618206 3.3460708 -24.211954 -1.3042959 16.736582 -7.1899095 79.087105 21.801865 -30.531935 -0.50731957 22.967634 31.854275 22.76052 -6.662509 -9.047036 2.0101469 35.837975 34.986248 -8.655678 -5.177825 -30.76891 6.658816 -27.965242 0.38272336 3.1172092 -10.927658 8.603564 -23.092768 9.488769 -3.1886475 18.509281 15.117959 7.065008 19.175209 3.0088542 20.518633 4.621699 2.6693325 6.084079 6.6417127 2.639187 -4.248249 15.58378 38.166897 15.167042 -2.8291101 -7.400412 1.8992947 -1.6695266 22.786545 5.9552627 -7.820125 -22.064713 -11.620819 -15.160447 23.870417 -5.788535 0.90970176 13.408817 -17.5734 -6.637397 -3.218428 -1.3177655 26.5899 -11.405182 -27.48669 -27.720835 8.435065 13.572714 13.352268 0.49180382 7.1631694 8.247017 4.364149 -7.111412 3.9204805 31.223534 -2.3729033 -39.25016 -17.725948 -9.589973 -4.312286 -1.9063518 -6.632593 24.139668 7.229389 4.7120614 -20.574522 -7.063916 -6.596628 9.57974 9.438398 -18.283953 16.627516 18.816906 24.483335 0.014672473 -41.660748 -18.53517 11.222277 -20.958517 -17.445843 7.1163116 -3.5275161 5.915575 -11.732946 20.076172 15.313642 27.93017 -5.5738335 2.8915868 1.4115549 3.451875 2.303757 43.035442 39.67171 -4.4766436 -19.252941 20.759993 18.478096 1.6026058 -8.980733 6.207411 1.1360961 27.602287 -25.173018 -16.89568 -12.145451 34.40395 9.758172 13.106332 -16.859837 49.07894 -4.4781556 12.621403 -41.469425 -7.2475185 -11.163478 23.046644 10.779135	Alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp is a branched seven-membered glucosamine oligosaccharide consisting of a beta-D-galactosyl-(1->4)-D-glucose moiety with the galactosyl residue having a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl group attached at the 3-position and an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl group at the 6-position.
78357808	-0.4086171 11.461622 -5.451206 -9.034509 1.8453592 -8.393364 -15.055214 6.6580234 -6.1987095 4.7453413 13.6786995 -13.567615 1.8698331 18.891401 7.809916 -3.5439408 8.178816 0.76243937 -15.861756 10.360949 -8.693165 -0.6549796 -5.277698 -12.178827 -0.5848642 -1.9013069 -1.0403969 16.14347 -4.8506885 -10.174688 3.2523723 0.6133081 4.571767 10.048493 1.0196196 7.918268 5.2481494 7.1927137 0.834831 -3.4934473 -4.6404943 4.909424 3.6778405 -9.404994 -1.6188306 -5.811543 14.383518 -11.735294 1.2448732 6.0523067 11.797878 -2.8908963 5.99695 4.634362 -2.8334947 -1.1828201 -3.7697194 -6.778843 -10.118158 -3.0067785 1.0350138 -0.008371741 -2.7573156 5.259702 -4.203766 2.025729 -1.7271004 0.9632603 -1.2139099 5.9405384 0.4586517 1.7425872 -5.076775 0.15627277 -4.6172333 -0.23461117 -7.2161584 12.562942 14.975566 14.237094 -0.9217163 -8.319922 1.9796646 5.0072155 0.18561794 -4.7526135 1.3951535 -4.435318 17.15976 -8.796419 -6.146705 -9.895315 -1.4500685 2.3093534 0.5903903 7.3615766 0.15509608 -0.6413932 -8.692892 2.8370762 -4.5199203 -12.287916 -10.998206 -2.8489969 5.8276525 2.2267303 0.61823297 -13.074649 0.8751159 8.505235 -7.932988 -4.43497 -8.329833 -5.488883 14.109793 -7.4245358 5.939083 5.374759 2.6859262 9.670012 4.119043 -4.004809 -7.9587493 -0.31029725 16.200634 -14.342209 16.058172 9.757116 -0.539419 6.7968745 9.370123 1.2300445 -19.31328 9.342724 13.700776 5.344198 -2.2280571 -6.0999193 6.2563157 12.031924 -3.9169037 -2.5196607 -0.95679784 5.470851 15.534171 -12.031221 -6.9241595 8.6171255 -12.259501 3.3172612 14.148943 -8.083615 -18.147125 3.4458575 -4.9458914 -2.7200406 5.608092 1.8805845 4.6797233 -13.104343 -4.471548 -3.7264686 -16.057604 -4.2001624 8.475164 -10.520695 18.761524 11.195969 -6.531907 -5.2420087 -0.16920497 -4.429181 13.181354 -3.2509313 7.427332 -6.585767 5.238322 3.8172522 -10.592518 2.3278491 13.603485 1.238899 -5.77404 -1.1158485 8.727211 -0.7884886 -11.103392 8.340932 -5.6165414 2.5795927 14.873316 -6.2275043 0.6384279 -5.125317 -8.292574 -4.97956 -0.4267971 -4.524082 1.1577379 -0.63003296 7.4782853 -13.421575 2.7066817 3.8112068 1.3219677 6.3762827 2.1251655 -4.3847556 9.588415 9.232842 -2.482102 12.182709 4.669042 7.733896 9.606999 3.944173 -1.7051687 6.2415714 -4.046657 -2.250508 9.514586 -18.813725 -14.437668 -7.052896 -12.096075 -1.0844756 13.370259 -7.5257072 1.887163 -6.2825603 0.75430095 16.178658 1.4942609 -7.838692 -1.8393664 4.059997 -5.084591 2.1806016 2.383603 -1.1955034 2.8923807 -10.5098295 -8.911713 -0.895947 -5.1059136 -4.427703 7.4184403 0.9881959 -9.865937 3.0881875 5.095496 11.47199 15.426217 -2.650976 -10.987302 1.3692288 6.09116 -7.5216837 2.3156674 -13.979553 -4.202496 -3.7715597 -9.58126 10.002342 -12.8846 -0.6712879 -6.6183705 1.9422514 0.32762057 9.08922 2.5658166 -3.183942 2.7513986 12.248839 20.253777 -14.505636 3.1005375 7.7557626 -1.0376396 -0.9189246 -16.768322 -10.500846 -9.763485 12.669783 6.784038 -6.461398 7.262767 -1.8094542 6.28437 -4.8448305 3.322968 -1.144692 15.328057 -8.742344 2.4871395 -11.399489 1.1021798 3.019258 -1.2986317 7.278034	HG-9-91-01 is a member of the class of phenylureas that is a potent inhibitor of salt-inducible kinase 2, a potential target protein for therapy in ovarian cancer. It has a role as an antineoplastic agent and a salt-inducible kinase 2 inhibitor. It is a dimethoxybenzene, an aminopyrimidine, a N-arylpiperazine, a N-alkylpiperazine, a secondary amino compound and a member of phenylureas.
86289911	1.6442616 12.22907 3.5113807 -3.1442053 0.409047 -15.639236 -1.141962 2.5364714 4.5398335 3.6992807 4.7515907 -6.2969522 -3.418826 3.8628197 0.96267056 -2.1088936 5.5152373 -1.3581326 -19.052782 7.3877254 -7.017238 -9.834703 -3.9176903 -6.3745227 -7.9269457 2.379999 1.3533167 7.6478567 -2.4164124 -7.781783 0.3033714 -2.9916134 -0.51128155 8.6324 13.862609 2.422221 -1.6819206 9.949952 1.5289556 3.130476 -8.750569 0.24506834 -3.1595674 -5.546049 -9.27241 0.9122283 0.23913074 5.3149023 -1.4577198 12.81349 10.109595 0.7955456 7.2217093 3.123014 11.6701 -2.2117083 -0.51249564 2.985918 -5.2512403 -3.6746798 2.2879765 -9.629985 4.1347265 10.588367 -3.2337554 1.7754611 3.6362064 0.8127672 4.1260815 -2.649295 0.9059403 4.8601236 -11.102112 4.9036784 -1.0869969 -2.0293417 -12.004476 9.729666 1.2878861 3.8364115 -6.0520406 -6.051999 -3.3177702 4.592306 2.3750288 -0.88960457 8.081984 4.8181877 10.565436 -5.663626 0.6246745 -0.07576004 2.1932783 1.9377968 -1.4252496 -0.17900899 10.053366 -0.00082158484 5.0320015 -1.1214386 8.281915 2.0003867 -9.915628 -2.0126545 -0.59549093 1.357564 0.82437146 -0.4130231 0.9303119 7.5262465 -6.858664 0.83433396 -3.153821 -1.229433 7.3657494 -2.415391 -3.6193063 4.621392 8.559148 5.461657 10.006151 0.9006389 -10.468297 -3.0947938 4.6465125 -15.882707 14.216633 11.47903 -5.1282043 10.460848 5.8130903 1.8627688 -9.919187 10.922621 17.741863 1.8876725 4.603718 -0.00227822 15.817823 9.983694 -5.5140743 -0.3494729 -0.42456818 3.4077969 17.48085 -11.412422 -4.9229116 13.344276 -10.711758 3.429629 7.8774076 3.4091535 -11.908006 2.2779465 -1.6694074 4.46638 14.9982 11.373381 18.164808 -6.087494 -16.018253 2.1716666 -8.761746 -3.8498795 5.4033732 -4.048763 20.696222 6.865137 -10.978501 2.8781433 9.122667 12.25364 3.738345 0.8672485 -2.4267988 0.19634992 14.142359 9.396892 -4.698772 -4.7305784 -3.9680126 0.5217893 -8.486901 1.7570893 4.732216 -0.5504645 2.1898787 -2.4827461 2.525184 1.4834554 5.226229 11.663167 3.6402202 1.1257006 0.21190947 3.1251006 4.7640667 4.1008945 -0.5347078 0.8336371 -4.1431494 -1.6678338 5.665371 9.688187 3.957033 0.9914968 -0.027609639 1.7593397 2.5560603 8.98596 -0.5339744 -1.054109 -2.0415158 -3.3779373 -2.5110998 5.0082703 -4.1997204 -0.15685177 10.380151 -3.3413293 -3.645622 0.72238743 -4.1576047 8.783211 -10.165408 -4.8906145 -7.1351233 3.094724 -0.32126468 1.4373579 4.400015 4.2133408 -2.482129 -3.3004684 0.12223572 1.7314669 13.764679 -1.5784861 -8.72744 -3.550232 -1.6403363 0.34108347 0.7349012 -1.9874972 7.563504 -0.5382243 -0.1416136 -3.4749062 -1.6052778 1.0016704 5.2373815 1.3897316 -3.8702173 2.0215137 5.6158805 4.2259026 2.792766 -10.9314165 -4.5527253 1.8094307 -1.0501099 -5.194732 1.0679077 -2.7547855 6.3962293 -1.027029 3.5566802 -0.06513941 7.361809 -3.781136 -1.0417075 0.35740277 3.5101786 -0.32952112 11.319661 13.726835 -3.256629 -8.9043045 6.206378 2.6207383 0.8048279 -2.9513226 -2.1614187 -0.64066184 9.530414 -2.70802 -0.012231857 -7.893463 7.136194 1.7875916 6.9704113 -2.9892356 14.022777 -3.6524546 3.8016846 -11.97411 -1.4635849 -1.5046806 6.5065618 5.2429194	1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol) is a 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as butanoyl. It is a 1-phosphatidyl-1D-myo-inositol and a butyrate ester. It derives from a butyric acid. It is a conjugate acid of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)(1-).
145946112	0.43801063 3.9430466 -2.7613137 -1.4563488 -2.7785134 -2.6801584 -1.522028 3.15831 1.3296925 -0.24628502 4.0691915 -4.1882896 3.2503736 7.705418 0.47423828 -2.6799977 2.7524312 0.48968804 -8.303142 2.5407474 -2.1937873 -3.9772806 -0.7745068 -3.831923 -3.1607773 -1.9792544 2.6567435 5.7173514 -2.1539 -3.2284408 -0.8007005 -1.4418457 2.9495478 4.239371 5.0816064 5.1951733 1.960987 1.433718 0.23945263 0.44491857 3.2306209 0.5920352 -1.1791172 -4.6325846 -1.3321997 0.8751625 1.7879548 -0.25000867 1.1320379 -0.03974089 4.085231 -1.4988039 -0.30085605 3.8010588 -0.10788694 -2.4129765 -0.2877832 -3.1228507 -1.6344354 -0.42491043 -1.2419466 2.3141844 0.61075515 2.1692271 -3.2356396 2.617267 0.11568955 4.293104 0.972669 -1.5887895 3.2061956 1.1315422 -4.302185 -2.3416991 -1.9390631 -1.6728678 -4.459165 4.2032037 5.468464 5.656526 -1.6864518 -4.059893 1.8521101 3.451997 -0.99798435 -1.0901585 -0.63710046 -0.1459454 2.7996695 -3.2325735 -2.764077 0.19899271 2.2499008 1.6671072 -1.6177081 1.948809 1.3810899 -0.9709827 -2.4799523 0.34510946 0.05810991 -3.1111188 -4.7962046 -1.5153502 1.8294145 -0.1079344 1.6881597 -1.4996977 0.16960035 0.6415552 -1.8726796 -1.758781 -3.6805785 -3.3363512 3.0819879 -1.5242255 1.3122033 1.5448853 1.5777489 5.1854343 2.7767966 -0.8960721 -3.1325905 -3.0786848 3.3837738 -4.1592693 6.293302 1.3900639 -0.033793963 3.5174878 4.0074153 -0.9113886 -6.96791 1.6872816 6.5634565 0.27281177 2.0766618 -0.6429671 5.7780356 7.492723 0.6799047 -2.6149468 -0.9662035 4.499824 4.844984 -3.7516558 -1.6736459 3.5565145 -2.8190818 -1.4645971 0.5621907 0.8523869 -11.334514 0.34684658 0.828436 -2.748702 3.6930969 0.99252415 1.9051408 -5.009992 -2.8213096 2.9100707 -3.5879393 -2.807354 3.5116167 -3.2698884 3.6515653 4.484412 -2.5329127 -1.2446725 -1.1446973 2.4119797 2.3427432 -1.5709853 0.36170334 -0.9805767 4.062296 2.3151946 0.8749735 1.6262023 1.8901594 -1.9189265 -3.0364668 -0.62610483 2.415965 -3.9208212 -4.540224 2.3292809 0.3465139 -1.8078282 5.257021 3.875096 1.1586597 -2.1247609 -0.9560508 1.6613631 3.2672558 -2.8271496 -0.63299227 -0.021048881 0.13857675 -3.1890504 1.7964095 2.4726095 -0.34325123 2.3877826 1.7323096 -3.5320868 4.3598747 0.52954775 1.4318295 4.384697 2.958154 1.5108725 4.6728525 -0.23524316 1.2746934 0.64065945 -1.5465015 -0.26312605 -0.6789547 -2.080447 -4.732438 -0.47397247 -4.181041 -0.32769725 2.3004105 -3.364949 0.27714399 -2.7088265 -0.25118524 3.4609113 0.1147252 -2.0278528 -0.6736369 -1.7275419 0.34323364 -1.1086891 0.8691604 -1.1320641 1.0805703 -3.6238475 -2.0366633 -1.4270389 0.77199465 -0.4379411 1.8476297 1.3000817 -0.8190525 1.7844963 3.1176567 1.5627701 0.62852705 1.6680362 -1.8043605 -0.8525473 3.1357312 -2.721149 0.5016644 -2.8073933 0.379165 -4.221223 -5.1495404 1.200452 -4.798974 3.1554914 1.7379913 0.18903089 0.85746163 -0.40587744 1.0939841 -0.2955797 0.49025288 2.9861574 -0.0052515864 -0.39251202 1.9696498 2.9965696 1.479266 -2.140009 -5.9798436 0.4400062 -2.5426207 2.4956667 2.1042695 -1.5244901 -0.7411491 1.3797836 3.2615232 0.71502846 0.010679603 -0.06278023 4.097883 -1.9670043 -0.4604231 -2.241703 0.17510885 0.6701009 0.73902375 1.6508847	6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]uracil is a nucleobase analogue that is uracil substituted with a methyl group at position 6 and a (1E)-3-oxobut-1-en-1-yl group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a nucleobase analogue and a pyrimidone. It derives from a uracil.
135480133	-0.90593374 8.863179 -1.6255506 0.8941206 1.5608149 -10.049572 0.02029982 5.7188687 5.4016085 3.5482175 4.488532 -8.4626465 -3.2328136 13.096256 3.738938 -4.857809 2.8184893 -1.9087129 -17.864084 8.356279 -6.1661253 -8.02072 -9.763888 -2.8832026 -6.944062 1.3234078 -1.7368734 4.1405377 1.2540696 -9.600729 1.9721006 -0.45976567 2.340184 7.4567904 12.710669 1.4723665 0.070979476 6.3177924 0.4944084 -3.4638138 -4.1459184 3.6218016 -2.688439 -4.2828293 -5.251646 3.407325 3.972227 -0.57479936 0.6542822 2.6912205 8.60519 -6.173972 5.585941 3.9620514 6.61182 -3.2422163 -2.0743134 -2.1874704 -7.9860854 -2.9917543 1.0291123 -2.049145 2.7240653 6.6387525 -5.510109 2.117141 -0.08728047 2.4175472 -1.818291 -2.6356509 -0.14274938 1.0290945 -9.687653 0.21495143 -1.1985618 -1.3332752 -9.041016 6.445607 3.7578952 4.93298 -1.6878554 -6.1716046 -1.8162774 2.622662 -1.2118231 1.2498282 8.621198 3.2562926 4.3780727 -3.86882 -3.74895 -1.3447365 2.0376768 -1.1081942 -3.0114074 1.9495553 5.589274 -0.4017052 2.3175926 -1.6000054 3.1673393 -1.5121328 -8.564182 1.1276679 3.2120655 0.87531465 5.0738807 -0.69804597 0.07511252 5.5391064 -5.3340487 0.1807645 -3.3346694 -5.1352863 11.131152 -2.0046444 0.88195205 0.90615344 5.725779 6.997146 9.185536 -1.3422803 -11.571742 0.8385606 5.6736774 -12.388594 14.155974 6.5428076 -1.6685507 8.646793 5.335871 1.7863188 -12.709521 8.723281 16.929323 3.1125963 7.6264734 -2.749631 10.156888 9.731583 -2.3825052 -0.23999676 2.4414341 3.8592372 13.240803 -2.5753155 -3.032044 11.174666 -8.764277 1.1139468 8.708304 0.42885423 -17.327183 0.59011865 -1.8586264 -0.61240727 10.065856 4.901304 9.681596 -6.6576934 -5.612784 1.2836689 -12.722988 -0.21293831 5.054652 -7.4235787 18.563341 6.515811 -5.7154565 0.4123379 5.972963 4.1139407 8.679983 -1.3221691 1.0664129 -1.7354721 8.560155 4.751082 0.7163663 3.2402024 -2.396952 -0.7466153 -4.4656134 -3.6924293 5.110519 -7.1259894 -1.6256311 0.8317008 -0.2873665 -4.0232005 10.523297 4.3172455 0.41460264 1.2695422 -1.10138 2.2375965 0.9445322 -2.416145 -2.5283008 1.7429532 2.7082746 -5.663754 4.21872 6.096106 5.2537637 4.2008276 2.0462358 -2.9218168 4.7214913 5.3579435 1.7389328 3.7849128 0.11045092 4.1960526 1.5642664 5.423374 0.99425673 6.6509485 2.2187037 -2.7570455 -2.185558 -10.851721 -3.577028 1.7006958 -4.5861316 -6.97838 -2.3759627 -4.8086567 3.2903938 -3.1014903 0.22077297 4.7344456 -0.13438506 1.1581177 -1.6788198 -0.60225165 3.6310492 -2.4034011 -3.0316794 -2.3157954 0.3956486 -6.50365 -4.9472466 -1.6336572 4.0738664 0.25920933 3.1379209 -0.9799693 -1.2062768 -0.4850278 5.0727806 3.1589258 2.7079809 4.832758 2.1655154 5.49709 0.11024095 -10.319521 -2.517144 -2.5289187 -2.036798 -3.3802817 -4.1568737 1.422617 -0.6339728 0.07707527 2.8923073 3.0095708 4.11124 1.8969462 1.9964468 1.7297163 4.14665 1.7088711 10.567734 4.239705 2.8222685 -2.494423 1.0843029 -0.5158037 0.124494046 -5.0037684 -4.650579 2.8380394 4.6162214 -6.026051 0.11212313 -3.8062956 4.1450353 0.89320356 2.5564938 -3.7695832 10.595647 -4.128779 2.4222775 -8.550229 -3.6248336 3.5994215 5.8314633 2.8311157	N(2),N(2),N(7)-trimethylguanosine 5'-phosphate is a guanosine 5'-phosphate that is the N(2),N(2),N(7)-trimethyl derivative of guanosine 5'-monophosphate. It is a guanosine 5'-phosphate and an ammonium betaine. It derives from a guanosine 5'-monophosphate. It is a conjugate acid of a N(2),N(2),N(7)-trimethylguanosine 5'-phosphate(1-).
10887728	5.4175744 21.501337 6.869981 -2.6562247 -4.3199806 -45.070854 -4.0340176 -2.1724017 29.371136 17.700588 4.589175 -13.329851 -22.65538 27.717936 11.950219 -2.055921 25.270489 -17.95437 -60.971413 30.787987 -17.422503 -38.88603 -32.687134 -9.993523 -32.6585 6.8299365 3.6763546 29.686314 4.2584763 -15.916015 7.7524915 -0.88970304 5.1323156 24.5549 51.140087 -5.2254143 -11.542483 26.434958 -1.5775263 -4.279847 -31.682745 12.440463 8.763129 1.65074 -5.6549807 -4.787028 1.5231737 12.171247 -3.9427123 49.72974 19.50863 -15.87837 26.466833 -1.8104546 33.629604 8.809491 -10.497928 26.698584 -12.2103195 -2.4072602 14.8739605 -21.52006 -3.2880058 28.8445 -16.279808 -6.211652 9.840506 12.812181 3.5218046 -23.421259 -8.105166 14.862892 -23.068762 10.247174 8.478607 -18.067568 -38.019863 36.360546 1.6549133 10.3499975 -22.558626 -15.490266 -8.338226 14.394543 11.171332 -13.00269 25.07578 -0.78809345 30.005919 -14.904354 3.6890688 -3.5913374 -5.4515033 6.6833434 -8.545863 -5.1815567 14.556965 5.930752 -2.721749 -12.853794 21.21068 -12.764014 -36.46677 -1.0383945 29.648159 16.674118 -8.453436 -8.986609 -5.013907 19.679539 -21.770267 15.449622 18.74942 -5.647407 42.633923 -27.847298 -10.358517 10.155776 29.58689 22.648117 21.747017 10.849002 -30.67677 -11.455572 21.893248 -56.68277 44.13385 19.893074 -31.33596 25.489153 1.6435521 8.381724 -35.62204 37.161674 54.751717 13.697879 20.507452 -2.762473 36.053265 37.14004 -22.647793 1.0977491 9.002404 12.121777 44.613453 -17.134083 -24.031693 41.442497 -32.697243 6.7208624 15.452943 9.980882 -24.730577 6.921104 4.3690667 12.071359 45.23072 25.918812 46.507282 -14.227752 -47.58716 2.398585 -24.847673 -4.7995934 -2.7951107 -7.693207 71.37578 20.06256 -29.288164 -3.3499446 16.387869 26.519003 17.447834 -5.018645 -9.869663 -0.41733074 23.34521 33.44946 -7.434434 1.9615936 -26.443636 11.271517 -29.010605 0.83956087 8.686149 -9.443402 7.449999 -20.374628 9.1291275 -1.005893 22.392008 18.629442 8.224611 7.884642 6.526123 19.021664 10.234271 2.0439212 7.208505 10.440415 8.476986 1.1842998 18.402597 36.029907 19.206873 4.560164 -3.023394 1.1205846 -0.68598914 25.360102 5.7489057 -9.244621 -24.447731 -17.836267 -8.499346 21.68628 -0.055940866 -5.268251 7.038901 -12.119234 1.4908774 -13.161562 -4.2179246 19.30377 -7.67977 -28.785038 -26.1892 5.5946198 12.384998 15.010269 1.8124598 3.2128065 13.885031 5.778304 -4.40961 7.5344152 29.281061 2.7432067 -30.64258 -20.46531 -13.034726 -8.187781 -7.203846 0.42962116 12.595374 2.9169147 2.2372293 -8.519731 -8.125335 -12.372214 9.852714 7.204338 -16.169111 13.480213 15.506713 27.350445 5.31334 -39.280872 -13.474828 10.772445 -25.166342 -8.3827715 0.9744055 -2.9219708 -3.8377976 -16.044977 13.751512 4.3301096 26.018408 -2.723562 -0.8338431 -0.55220544 -3.1272697 6.6003118 43.430576 27.202383 -3.6268253 -18.945803 9.307322 5.6123505 -6.767622 -15.356881 2.4481175 2.7356968 18.12919 -29.545105 -27.65181 -13.792228 35.566223 11.240137 8.679942 -15.841303 52.059685 -2.2049565 6.848992 -41.948963 -1.7959727 -13.51903 17.423521 13.676626	Esculeoside A is a steroid saponin that is spirosolane-3,23,27-triol in which the hydroxy group at position 23 is acetylated and the hydroxy groups at positions 3 and 27 are glycosylated by lycotetraosyl and a beta-D-glucopyranosyl moieties respectively. Isolated from the fruits of Lycopersicon esculentum, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a saponin, a steroid alkaloid, an azaspiro compound, an oxaspiro compound and a steroid saponin.
44224049	-0.060578536 6.4238186 1.8857634 0.3266402 0.47761193 -11.506038 1.6062579 1.2959884 6.0866513 2.7147872 0.65663236 -3.739488 -5.062008 5.368291 2.1200476 -0.88389367 3.1213923 -3.1364908 -13.199064 7.2757607 -4.077581 -8.005005 -7.0852933 -2.2916236 -5.9637847 1.1602643 0.55453026 3.1424062 0.53759855 -2.461584 0.4550941 0.36524922 2.1685786 4.722128 9.608164 0.6808981 -1.0787721 4.8431177 0.58203995 -1.0346237 -6.538853 2.2337863 -1.8677773 -0.5402695 -3.5394287 1.1464772 0.890786 2.4137895 -0.63750666 8.730358 4.878032 -1.5341923 4.64468 0.7431961 7.791786 -0.3401583 -1.7260746 3.5839698 -2.9927328 -2.5375853 2.1789286 -4.4358664 2.173357 4.787475 -2.5379648 0.41475675 0.95046324 1.8844357 0.17110683 -3.3386803 0.50247306 3.5838413 -5.9421678 2.99121 1.1335869 -2.00793 -8.222801 6.12632 -1.03482 1.0797032 -2.7249446 -4.1437244 -2.5329351 0.6575394 0.8797999 -0.59446555 6.561477 1.2622962 4.2766933 -2.3013866 -0.71584636 -0.9289877 0.6211433 0.30109113 -1.0700308 -1.7592082 6.2074285 1.1327578 1.3564067 -1.5997014 5.515114 1.3303943 -7.536597 -1.0835353 3.4802482 0.97763735 0.252415 1.6911042 2.3868625 2.7173085 -4.8385406 1.379664 2.1334364 -1.0265026 7.5035276 -4.55271 -2.151865 1.3134183 5.067545 3.7759743 5.516778 1.5560613 -9.398017 -0.7325736 2.1540744 -8.423225 7.836751 4.8364534 -6.0238833 4.9795384 0.6780653 2.8011081 -6.2052245 7.4996724 12.154251 1.6305785 5.544188 -1.5128957 8.450363 7.0326653 -3.331902 0.53797746 1.6341951 2.4583137 11.830389 -4.510559 -4.428251 9.16866 -7.483458 2.3467398 6.66568 1.6818401 -7.219348 0.97155064 -0.7871419 4.1913652 9.969633 6.066877 9.916966 -3.1988587 -7.7604523 1.3418989 -6.0548224 -0.6854797 2.6662512 -2.3544188 15.170297 2.8251314 -5.125706 -0.5739787 4.737621 6.640405 5.0186796 -2.1091204 -1.6215798 0.3761278 7.7293706 5.1972103 0.479311 0.565998 -5.1601973 0.49501646 -5.063559 -0.26523188 2.2698088 -1.6458498 3.2438874 -4.527717 0.9057274 -1.4226816 3.9102762 4.015563 2.1680286 1.6738828 -0.62005854 4.884511 1.9260676 0.28772587 -1.3048955 0.19918144 -1.0182214 -1.2808217 4.7135153 6.3885546 3.5149806 0.75199133 -1.5126028 0.85781854 1.5699838 6.020206 2.0323403 -0.23729809 -4.2632494 -1.3055801 -2.2540052 3.2469242 -1.5476006 2.1585698 4.4184256 -3.070828 -3.0257492 -2.3233254 0.033639923 5.317579 -1.5265296 -6.005395 -4.744499 1.177385 1.832887 0.62014884 0.3863098 2.029282 0.55556506 2.2034261 -2.2675443 -0.4674781 6.3055205 -1.0908984 -6.1405883 -3.1654627 -1.8871557 -1.0261698 -1.2393943 -0.7302478 5.674028 0.83899266 -1.086922 -3.3526635 0.068203054 -1.4352468 2.135474 1.5005082 -2.8906157 2.5927074 3.663212 4.7192116 -0.53406346 -8.161195 -3.3026242 2.2362242 -4.1558895 -2.7095206 1.4794221 0.15997612 1.8127211 -2.498533 4.7771344 0.5047973 3.451714 -1.4620365 0.21885298 1.8521 1.2434947 -2.4961898 8.095618 8.218414 -1.0677845 -5.6332564 2.3888216 2.8271308 2.372294 -2.8079612 -0.90364933 -0.68088055 4.3892775 -5.647813 -1.690832 -2.8282669 5.2720537 1.0281955 1.4942025 -4.1644216 7.8034 -1.351079 1.5635862 -6.3610473 -1.8916018 -0.4019963 4.785121 3.0386138	L-galactose 1-phosphate is a galactose phosphate compound with undefined anomeric stereochemistry having L-configuration and the phosphate group at the 1-position. It has a role as a fundamental metabolite. It derives from a L-galactopyranose. It is a conjugate acid of a L-galactose 1-phosphate(2-).
24778625	6.826419 12.867985 4.436483 -11.392776 4.7490845 -11.1821575 -7.3378253 7.609267 -11.526976 9.277351 18.776333 -13.319161 5.3252935 1.5110431 0.16291486 -8.951712 1.028886 11.016432 -22.809433 2.3797004 -7.298714 -7.298236 0.027876824 -18.25805 -10.374616 12.470755 -0.122219875 19.99494 -10.773522 -13.517333 0.45497984 -10.970966 -5.741981 9.337019 19.0885 12.519793 -5.523956 25.888304 -1.6775513 11.355669 -3.926271 -14.6134615 -4.8159094 -7.1359434 -20.077368 2.7547648 0.64431906 3.5933032 -2.648696 7.7537317 17.801414 5.6723228 13.7268095 7.973304 11.466061 -13.808207 0.5038669 -1.8305458 -2.9843936 -8.580355 -1.0609536 -19.531199 2.7548583 22.779512 7.8955884 3.3252401 2.5647476 -3.3324714 10.876198 -9.672193 1.6610643 -0.64985067 -10.535616 9.630261 -2.1326013 4.632518 -9.135581 12.963667 5.1027784 6.617059 -9.798094 -1.159664 0.7248582 13.8853445 3.2593012 -0.44391382 6.7010627 6.001468 23.440317 -12.390651 2.0919287 9.041208 14.226534 -4.187045 -4.310095 0.16656944 7.0544863 -0.25269967 10.201486 11.62222 10.936721 6.9428368 -8.245535 -1.2005678 -20.121803 7.930643 2.4330542 -3.4505563 8.683818 19.875925 -11.243942 4.5703626 -20.118776 -4.9141493 5.0087676 7.3744383 -8.113426 8.763239 11.652721 15.084048 25.25069 2.4068065 -8.70663 0.46837616 12.0594425 -37.38226 20.510286 26.106592 -0.2677168 18.93165 20.33486 -14.039042 -9.9249325 8.654246 15.742506 -2.4487662 9.5809355 4.271206 26.10615 4.870901 -10.451817 1.8070859 1.4462389 8.245119 22.8218 -28.887678 -5.298823 23.100786 -17.047852 0.938668 5.7528067 -0.16563724 -19.63068 3.6479468 -8.89204 7.9858046 7.3160763 21.297049 30.449076 -4.5355906 -19.585728 9.320399 -11.073492 -13.2381525 17.764313 -0.41834155 9.785923 20.177048 -10.289534 14.044013 10.622566 19.246815 -0.974576 5.0887394 -3.1383386 -0.4434371 29.913296 8.5604105 -17.29698 -19.19403 2.144241 5.117862 -9.990424 -3.1609907 13.821744 6.7318425 -7.5286994 2.2668471 7.7865024 14.114211 7.267669 26.190388 -1.2821385 -3.0846214 1.0100243 3.2325678 5.9777465 11.635411 7.744835 4.577136 -11.439088 -1.2861688 6.1213174 4.886592 7.8076406 -8.978634 1.7914288 -3.1901064 3.9874523 2.5400932 -9.502386 -0.80587256 9.2562685 -16.202303 -0.5297623 -0.75021225 -6.0666623 -3.5778263 18.963095 -5.8267045 -7.034627 13.7661915 -11.917939 7.1987467 -32.47734 2.7790687 -12.7271 -1.0104011 -8.74887 10.680533 7.6741467 6.976552 -7.7016063 -12.770403 5.8300166 2.0642138 23.202236 -3.0213423 -12.966173 -3.5996747 -2.1079295 -2.3422744 6.538803 -7.230221 5.428196 5.981215 0.91166 -1.306181 -5.3110666 16.78127 11.099284 3.2162237 -0.25794822 1.279059 5.040829 -5.5275226 12.78324 -11.659735 -13.520273 -9.921996 7.8177147 -10.437668 -2.9624007 -10.657662 13.981241 0.2289304 4.467798 -10.225514 14.771751 -6.6591415 -10.534671 -4.2334905 5.8657537 3.6923532 4.158232 23.948103 -5.052126 -7.9235806 14.077875 -8.08316 -7.237093 0.57458967 -8.771856 -0.34092024 15.59481 9.779576 5.83337 -7.6093464 10.912788 9.044348 15.629179 6.0260634 12.012064 -4.0776963 11.183949 -11.159951 2.8743105 4.281923 6.2688656 9.398931	1-tetradecanoyl-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:3 in which the acyl groups at positions 1 and 2 are tetradecanoyl and (9Z,12Z,15Z)-octadecatrienoyl respectively. It is a phosphatidylcholine 32:3 and a tetradecanoate ester. It derives from an alpha-linolenic acid.
25245707	3.5776784 3.6552482 2.601289 -3.8490913 -4.785044 -6.267459 -1.0004888 2.468172 -3.0884862 3.8651304 6.141833 -1.9259464 2.9070976 -2.4541368 -0.21786028 -4.5523915 0.9947003 0.24700466 -3.9718292 2.5370374 -3.3881462 -5.2107205 -2.5501738 -5.0284452 -3.9395912 1.368098 4.5607038 5.651361 -2.5852726 -5.309871 -4.2387767 -3.775311 0.2648118 2.5544078 4.922056 2.526374 0.97491133 1.7586827 2.068415 6.4398046 -1.7694173 -0.36982512 1.4045277 -0.25019684 -1.693574 3.1258953 0.29458547 -1.0449215 -3.3271332 -2.0127053 6.5090466 0.68451774 1.6038815 3.658008 2.7368853 0.79513633 -0.21064073 -0.88091695 -0.41276968 -0.44168007 2.3500206 -0.15517269 -1.4514573 0.93105733 -2.0556192 3.0665038 2.9162557 0.44719303 3.672848 -3.1458488 4.655532 2.6695726 -5.7333703 -2.5340238 -4.1683564 -2.4289083 -5.4325476 0.11006598 0.33991867 2.3937826 -2.997872 -4.346491 -1.50014 1.9227474 1.9128115 -1.4811807 -4.2188673 1.78384 -0.0955882 1.2099177 0.28466958 1.2551262 0.57542634 2.991728 -2.670546 1.2407352 2.1957414 -2.6016588 -3.5212467 -0.5769772 3.3402312 -2.339062 -2.6318338 -2.661941 -2.5366528 -0.2000262 -1.6290059 -2.530395 1.0394785 2.4806423 -0.21673208 -0.40552545 -3.9435809 -1.0858063 2.3964772 0.39389658 0.18509065 1.3231729 2.4339328 2.652598 3.9604924 -3.8515787 1.2950873 -1.7075915 0.9860623 -4.114766 4.2887163 4.398951 -0.31918082 1.4272932 2.1805499 -1.5945773 -5.170491 2.7297251 2.7815 1.1174566 1.0478113 -2.0386662 6.9467936 1.5138859 1.3653271 0.15034205 -0.15770797 4.026361 5.0515666 -6.7728353 -1.235581 3.289973 1.664496 -0.5716141 -1.2927959 0.29464 -3.032218 -1.4762001 2.6131465 -0.39937186 2.4080017 1.5726879 3.23262 -0.64680874 -6.0177417 3.4604285 0.99321085 -2.6000836 1.5878533 -5.2890916 3.64991 4.5179796 -3.9290235 1.1609286 -0.71208787 3.8010156 0.4848084 1.8133832 0.29749134 -0.23412946 3.3718963 3.3697305 1.8294067 -3.1205049 4.2690587 -0.94484943 -4.6886806 0.11910832 -0.7869867 -1.2891257 -5.502255 1.9688054 0.050219238 1.5075005 4.5366096 5.533679 2.5770044 -0.3706722 -2.2646 2.552208 5.2401824 -0.06408858 1.2665803 -0.58784163 -3.25345 -0.13324806 1.1408577 3.8099446 -1.5491343 -1.9923258 3.5652196 -0.9073165 3.6442075 1.5881494 -0.92707664 0.9266391 1.7231739 -0.8896608 5.1887956 -2.1507466 -2.6960077 -3.703303 2.5149825 2.202824 1.9165341 3.384587 -4.465124 2.1667922 -5.1008797 1.3557458 0.29333508 0.8932836 -1.6653565 1.1584828 0.5382805 3.2416797 -1.6299124 -1.2908047 1.3547814 -2.0103707 1.5625752 -3.6291459 -1.8883137 -1.7849555 2.011808 -0.71144617 -2.4483902 -2.096224 1.0813593 -1.0212972 -0.47689122 2.8199828 -2.2757537 0.76140445 3.607065 2.1613777 -0.6600437 1.3582524 -0.9600299 -0.19924054 3.4984894 -1.436857 0.42216048 -3.4633484 1.6358769 -3.9079669 -0.6742961 -1.9927133 -1.9608268 2.3589478 2.146335 1.1477218 3.0000248 -2.4106863 -1.9023595 1.2157891 4.5733423 5.1851597 0.03997892 0.69881827 2.042969 0.4746612 -1.949009 -0.7817467 -3.6362667 3.0746267 -1.9828495 -1.8109714 1.0500481 0.18230999 0.8974602 -0.06323738 0.6238395 1.5447392 6.7944517 0.9599394 0.8682308 -1.3521239 -0.30636588 -1.7724733 -0.8950243 0.8373917 4.818685 1.6353498	2-carboxylato-cis,cis-muconate(3-) is tricarboxylate anion of 2-carboxylato-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 2-carboxy-cis,cis-muconic acid.
443958	6.708603 8.516838 -2.684536 -1.8774552 -7.321031 -8.269212 -9.022112 -1.7249262 3.135703 12.714564 11.370494 -6.7585254 -3.079419 11.6456585 3.5375574 -0.06376167 16.254848 -2.4993114 -14.953756 6.757571 -6.266301 -15.130979 -11.270365 3.0730302 -9.964909 2.0507982 0.053689696 16.499084 0.6894767 -10.039016 0.2730651 -0.46009615 -1.0689124 8.868103 11.72438 0.0050805807 -0.4454472 8.1197605 -4.7626452 -1.0259645 -7.089209 7.1396713 15.523834 -7.4039927 -1.8411489 -4.021308 1.5051976 -3.0945258 -5.8864713 5.063385 10.197446 -5.6793027 7.300088 0.34868097 3.227547 11.300941 -1.647748 6.2893753 -3.9458725 -1.6341183 12.974846 -7.890505 -4.864347 13.102768 -5.141093 -2.8479738 5.848228 6.731422 3.5351596 -2.9268816 -6.2206845 2.7402172 -9.413063 1.0296773 6.5554986 -5.6275053 -1.6161239 12.078686 6.3356576 6.951114 -3.7092524 -4.339082 -1.8677555 11.113783 3.8704674 -10.219232 6.8665557 -3.490546 17.162758 -4.9455814 4.9851165 -2.8015416 -4.072911 2.8477285 -4.744619 9.618266 2.6184201 0.31292638 -6.769607 -3.6920443 1.4979022 -12.138178 -10.383098 -1.7477763 7.8617253 5.7356815 -6.642728 -10.59286 -6.440098 11.987766 -11.590237 3.1972215 5.4820404 -0.51132506 12.340888 -5.195053 -2.2107062 -1.7831776 6.2351503 8.960445 3.1513376 2.0891252 -7.46487 -3.3351216 11.309405 -15.107017 12.576065 8.158237 -3.592163 13.967209 4.359928 5.1174307 -14.781982 6.9469614 15.616411 5.303579 6.777157 3.7193692 10.993931 10.095779 -4.700587 -0.96457255 0.67151767 7.000707 4.072642 -10.095522 -9.660181 6.5235972 -4.5555477 -1.4833341 -3.8149755 -3.09343 -8.59109 2.629887 3.9616334 -1.8499914 9.208838 6.9219804 7.5554338 -4.701799 -6.8719544 1.0508671 -9.5890255 -5.475248 -10.949396 -3.20958 15.673217 3.7286725 -14.04935 -4.0561633 1.0022141 6.484497 4.1982512 1.0680084 -1.4899452 -5.642372 4.0588417 10.555309 -4.1053634 3.797388 -2.906614 6.6105256 -13.4256735 -0.15463892 6.8844457 2.4811442 -8.944461 5.710087 2.5311828 3.1026201 11.303919 6.9014645 6.6177115 -7.107339 4.4431486 0.4047348 14.2949095 0.4207461 0.85610646 4.858417 1.5930891 -0.6441146 3.4825625 10.587453 6.1637793 6.0695796 6.659497 -1.2486635 3.9351718 9.320642 -0.6007879 0.67754406 -5.084256 -9.18893 7.068926 2.173612 -2.5330522 -2.8445551 -0.5830683 3.626964 6.4590826 -8.87718 -5.87338 -1.1189966 -2.619557 -8.56919 -1.2999344 2.4472637 2.5800445 6.3682837 1.9201207 4.468379 5.5268464 -3.9716303 1.2061625 6.148989 3.6868138 0.75118494 -4.79921 -14.653972 -4.551731 0.47138256 -9.781429 5.4647865 -8.233415 -6.7052445 2.1669614 6.3309107 -6.405153 -7.945035 4.6868615 2.7671952 -2.478143 2.8044333 -0.7479817 8.596235 4.798813 -2.5583348 3.0015304 -0.48154467 -8.91783 1.1077489 -4.2623634 2.7611573 -6.1607013 -8.224194 -0.021857932 -4.118267 4.3262625 -3.4386494 1.0560915 0.026588432 -5.046626 10.16178 14.637833 -1.3374151 -3.7935874 0.5719842 -3.5262656 -5.849314 -12.663887 -4.8772473 -2.2312107 5.4672046 2.3591053 -8.1669 -13.46583 -0.61875033 10.261685 6.039289 5.175983 -2.501449 18.365194 2.6390915 -3.6079173 -14.741852 5.3424 -2.3918262 2.9020042 9.032124	Amcinonide is a corticosteroid, an 11beta-hydroxy steroid, a fluorinated steroid, a 20-oxo steroid, an acetate ester, a spiroketal and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane.
6280477	3.8156924 10.722042 -2.5412452 -2.351367 0.84351325 -6.360944 -11.324721 8.502384 -9.607836 8.321476 15.621181 -14.782981 1.6412601 11.857677 3.890657 -9.576728 4.8699455 6.4556203 -15.438579 4.949109 -7.8898497 -2.562235 -5.3021865 -10.970496 -1.2065823 0.4655784 1.8694853 11.577766 -9.2738695 -11.731196 -3.6126952 -4.009164 -1.9995016 7.824618 6.1753936 6.7594733 1.4763647 7.5798182 -3.5475035 0.46535745 -2.1756907 -4.893841 8.11194 -1.2395686 -9.127687 3.2605622 7.156478 -3.9443252 -1.097921 -1.9595093 10.406609 3.3865292 6.595517 6.7455873 -7.3708496 -3.594925 -5.523667 -7.421241 -3.0488844 -4.966383 0.7795097 -2.0018835 -3.388943 6.4919367 0.25923404 2.9781501 -0.077796966 -2.3090758 -0.041875683 -0.7317467 6.7825427 -5.787812 -3.0401766 0.26169115 -2.4786353 -5.1445208 -4.44616 14.215188 11.587569 10.839737 2.175924 -4.0127277 1.4328707 11.338897 -2.5942435 -1.0926808 -0.11072737 -0.6298834 17.214312 -8.015027 2.623972 1.5187877 1.5996816 -0.99525636 -4.3870716 5.5832405 1.4587967 -2.0121214 -2.30094 7.806657 -3.9284537 -1.4136338 -10.694385 4.5764227 -3.4064052 7.694858 3.3758237 -3.1519983 1.4015872 9.60436 -9.597793 0.38974887 -9.737015 -9.732375 5.460471 -0.6749342 -2.907777 4.160779 2.9867072 16.587605 8.925552 -1.4036736 -7.027751 -0.885643 8.669315 -16.365454 14.381518 8.826723 4.4744444 11.551038 13.89088 -8.316815 -9.981306 4.9883842 12.464593 -1.1369642 6.8493457 -0.5773977 7.8590136 10.086092 -6.188765 3.2269108 5.282177 5.1016436 17.098736 -7.0104275 -9.7687645 12.583267 -5.229018 -2.4579527 8.462558 -7.7517753 -10.997603 0.4314866 -2.027634 -4.357439 1.8703041 4.285558 8.696549 -3.5845644 -4.563689 3.298865 -13.192915 -3.4440649 9.721779 -4.615931 13.351049 8.687093 -5.202764 0.6261159 3.6726959 6.5821013 6.2224536 0.2703104 0.6120759 0.665717 10.307138 4.9299397 -9.042314 -0.59186256 6.025169 5.618337 -9.055886 -4.2911286 4.053601 2.608852 -6.782763 5.9718127 -1.0075257 1.4823513 10.329356 8.521638 1.6336887 0.42726925 -2.4692965 0.39199144 4.9715705 0.4197316 2.565646 3.7655308 2.697725 -12.886883 1.8671937 3.8771317 3.857039 1.545507 1.027719 -10.179494 5.8076334 1.2699754 -2.9098663 6.823588 8.877345 -0.2729027 7.313989 -2.1285145 -0.6836844 -3.0410812 -4.0429964 -3.296483 1.3527724 -5.494897 -9.535919 -2.0079765 -14.354244 -2.2497478 0.8737088 -6.7503867 2.0182366 -0.1533153 4.0036497 9.497342 5.005847 -1.0584304 -1.0233939 -3.086799 2.5733075 0.16801497 -4.2430506 -6.785896 -1.019723 -14.814379 -8.035158 -1.8125446 -0.59886456 3.847469 10.92577 0.45562637 -8.951121 6.346703 9.961001 9.702214 8.269789 0.22400214 -4.7779922 -4.471266 6.525301 -5.6126504 -7.956047 -12.185886 5.900281 -8.104858 -7.7826385 0.46649456 -4.6624036 0.56884134 3.2760665 0.56554675 6.720721 5.2561493 0.53103244 -8.845318 0.5188545 12.651013 8.955579 4.1740737 1.3242599 4.485938 4.1459274 -6.7403507 -14.284854 -4.2917657 -9.070371 3.8527243 12.477566 -0.42089882 4.2216353 -1.1271244 10.874341 8.871647 6.4275126 3.177302 12.383342 -4.055178 7.5954766 -6.2524776 2.1530185 3.463814 6.3301673 4.7371783	Merocyanine 540 anion is an anionic cyanine-type compound having N-substituted 1,3-benzoxazol-2-yl and 4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5-yl groups at either end. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a member of 1,3-benzoxazoles.
62667	3.384026 3.8587055 -4.1213856 2.68251 -1.235422 -3.673006 0.7439548 0.066885054 1.5436941 4.9001102 8.407365 -7.2644534 -4.8322453 3.0380871 0.4833198 -9.6364355 -3.3200154 -3.4232779 -5.9712706 4.7158685 -7.883872 3.91598 -2.8524559 2.0289063 -0.8792105 -1.0426317 -0.16587356 -1.5973845 -5.1074653 -0.7338539 -4.322659 -3.590594 -0.47173405 4.5620403 1.3138049 -0.19512725 -1.6807839 6.4531217 -1.0214058 6.4137526 -3.199631 -4.894718 -3.5200477 3.3667245 -0.2387955 3.179941 9.432127 -10.75369 -8.267719 -1.7934732 5.434477 2.6866825 8.724479 7.0248947 3.214137 7.3023868 -3.0920017 2.055805 -7.1425734 -2.9274914 10.5135 -2.077103 -1.2929102 -1.5058753 -4.269331 1.8467284 3.5828378 9.486404 -2.6662078 1.126909 3.2228432 -6.9145584 -4.732596 -3.620101 0.5535897 -6.5161285 -0.9143105 1.0703853 12.618516 7.6902905 1.8207536 -7.115572 -9.597495 3.698037 -3.2984219 -6.815442 -1.0717859 9.084655 5.3409066 5.6249075 -1.4977602 -2.5034177 -8.977556 0.9796894 -7.5669413 5.956049 12.032841 -3.2409167 0.106355265 3.6899369 2.1602218 -2.6345286 -9.689632 3.326319 -1.51736 -3.4520025 0.20928244 2.1754086 4.47127 -3.434054 -11.13111 4.9375963 9.188504 -1.3148173 7.549133 3.4844134 -0.9793031 -6.6550155 -4.1444745 4.22213 9.097188 -4.03056 -8.816939 -4.5356874 -1.3542681 1.1953384 5.416941 -1.8170776 -0.096234515 3.2249212 0.4460193 0.12882793 0.6706628 -0.1124621 0.8671798 -1.9262537 13.908985 -2.5084033 1.7335373 -0.24148011 -4.6801615 -0.7986218 -0.26892176 -2.1274335 7.3946238 4.2138753 -3.7447352 6.3608356 3.322156 -0.9781375 4.9772105 -6.0224733 -1.5787897 -4.632574 -1.2228804 3.6212473 6.433894 -1.2721617 -3.1749225 7.128393 1.2680984 -0.09683922 -8.197971 5.668294 4.4689255 -7.7709045 6.023533 0.52005225 -5.687952 -1.0405319 4.5030484 -0.54458207 5.3996615 0.6577491 0.98683286 1.4613378 7.221669 8.674709 3.4039083 -3.0017588 -0.3227685 7.2268443 -1.4842992 -5.8445463 -0.6781638 1.7342176 -2.9066923 4.7214174 10.901433 0.4281934 6.199069 8.90139 2.393156 6.870345 -7.474367 -1.0862991 9.007233 -0.16004483 -0.050374895 1.49893 -4.280603 -10.879527 7.7073264 10.835795 1.8126765 2.309297 2.508667 3.9892228 6.345602 12.158424 -7.1754427 4.1262655 -1.3599622 1.8046546 3.4718413 -2.1237292 -1.1303517 -0.2637362 -2.4986491 -0.451352 -2.7624798 -11.731334 -1.7166421 6.5606146 -1.8028471 -11.325297 2.0958369 -2.5149174 6.771367 -1.2314488 6.727032 10.519142 1.9673849 9.482287 2.4585218 2.3872783 1.969469 1.368721 -0.79791605 0.3154201 5.851701 -8.280396 -8.345544 3.1247084 -0.92141366 -2.032425 7.832529 0.85173327 -6.1291194 -4.0207267 0.6307984 4.558835 4.853513 7.5842257 -3.9096696 1.0633851 0.34992734 -6.6863093 6.885374 1.5099491 5.2305336 -0.6118091 6.448404 2.5268016 1.1971787 -4.699465 -0.26096272 2.3499758 3.7656572 5.809126 6.3255787 1.4097335 6.017564 9.57558 12.080201 -4.391722 8.256842 -1.1480248 -0.95438766 -1.6507416 -4.1991253 -8.942478 -11.562894 6.044916 13.848027 -12.908047 2.6846483 -1.3018665 1.1338077 1.4038566 13.5369625 -11.05246 12.071598 -6.8697486 -1.3037603 -9.833889 -7.6910768 4.647849 13.270181 -2.7436705	Potassium aluminium sulfate dodecahydrate is a hydrate resulting from the the formal combination of anhydrous potassium aluminium sulfate with 12 mol eq. of water. It has a role as an astringent, a flame retardant and a mordant. It is a hydrate, an aluminium salt, a metal sulfate and a potassium salt. It contains an aluminium(3+) and a potassium aluminium sulfate.
5910	-2.3356447 0.9118384 -1.7120552 -0.64027464 0.9632113 -2.5682838 -4.9466205 2.225575 -0.2709769 2.1291163 3.014095 -6.049348 -0.15852135 6.33021 0.36230484 -1.0634987 2.1511827 1.311923 -6.2763243 2.959404 -3.227753 -2.0921438 -5.283011 -2.8523796 -2.223091 1.3992424 -1.5648266 6.004641 -0.29833606 -3.938355 3.5755525 -3.6260402 1.1978364 1.95534 3.2671175 0.014421333 1.4185965 1.7308054 -1.4756267 -1.1153141 -3.5165365 -0.11052525 0.8552844 -0.49221238 -2.584963 -2.3804812 3.0486286 -1.1583588 1.8708568 2.219084 3.1029434 -2.620304 3.7178168 2.5585232 -0.22099228 -0.70240843 -1.1700091 -1.3445439 -3.7937448 -1.4000964 -0.58359885 -3.2945862 -0.3212142 5.293174 0.6806387 -1.8093837 1.8604046 0.67035043 1.8973657 -0.7186787 -2.4952571 -1.2900872 -1.9774181 -0.897023 0.876522 -0.4946256 -4.0444527 5.544319 2.966004 2.15454 0.7162148 -0.3039831 2.2224612 3.2164824 -0.90318227 -0.31442368 4.13552 -1.7568748 6.2884398 -4.392314 -1.4597143 0.27781636 1.6388725 -2.2807877 -3.338313 2.1774304 -1.1440195 2.4323194 -0.13044587 -2.0842776 -0.66157323 -1.7149671 -4.842038 -0.75721174 3.0855215 1.6478517 2.092114 -2.365715 -1.4162841 4.7200127 -0.64039314 -2.5345747 -3.4085777 -2.6731439 5.225072 -1.919733 0.88697356 2.405739 4.9924455 3.0219908 2.5924625 0.48639497 -3.608998 0.72765577 4.8811917 -7.1076994 6.770561 4.2703314 1.1615994 3.3995752 2.8112907 0.51045907 -5.2918663 2.999683 6.965404 3.184697 4.2306376 0.058332846 5.200486 4.9363413 0.29471442 -0.16329788 0.65783334 2.4311078 3.7206078 -3.3771229 -0.040967133 3.5545526 -5.482277 -0.5819227 2.5744536 -0.6143852 -8.79549 -0.6913874 -1.0370731 -1.3266698 4.703117 1.3713932 4.7922373 -3.686908 -4.406083 0.90682733 -5.92734 -2.737574 1.4708779 -4.014333 7.7437243 3.4957263 -3.33577 -1.861914 0.5383219 1.556566 5.1056786 -0.1647839 -0.8329174 -2.7754169 1.227127 3.5072184 -2.0179977 1.3311868 0.3772441 0.8946712 -2.8625627 -2.0121458 5.450423 -3.217144 -0.9971816 2.314099 -0.012574196 0.62620795 5.2157736 -0.048113152 -0.50143933 0.3454276 -0.31773734 0.19741978 -0.2419246 -0.47465402 0.9439838 0.98543644 2.2267709 -3.0558321 0.97277206 2.9790232 0.2476874 2.1291475 1.8977442 -2.02313 1.063422 1.9140713 2.4994006 -0.15844655 2.861154 0.66835195 0.9534062 2.7670496 0.33104256 -0.5623592 -3.0206814 -1.4685657 2.748876 -6.339666 -4.986326 -0.25440535 -4.3970103 -1.3039222 0.286647 -1.8181401 -1.1979064 -3.3331494 0.2646491 0.67836726 0.8072686 -0.23786294 0.6529381 1.1952333 1.4482992 1.0669743 -1.4204648 0.3971122 -0.6790248 -4.549237 -4.0592666 0.8605001 2.7319126 -1.3503243 3.0574808 0.6808087 -3.683602 -1.0902501 5.198253 3.891151 1.2161628 0.63834125 -2.0511947 1.0165764 2.6314178 -4.78712 -2.6649156 -2.7890732 -0.9794328 -2.328732 -3.491106 0.3727436 -3.428755 -0.76999027 -1.6713563 0.37085456 2.8688414 2.7878134 0.32724947 -3.4733794 0.8082627 2.5239205 6.2865825 -2.6843057 1.2524253 0.5543443 -2.5769753 -1.5257374 -4.502741 -1.586303 -3.1022024 4.156217 3.923776 -3.2204225 -1.0288625 -2.2940319 2.7292476 -0.021806896 1.7386857 -0.8662039 6.375179 -2.5223198 0.6813073 -5.113729 0.4741516 -1.2434196 -0.5301881 3.0105963	(+)-pilocarpine is the (+)-enantiomer of pilocarpine. It has a role as an antiglaucoma drug. It is an enantiomer of a (-)-pilocarpine.
6603799	0.1598788 4.903642 -2.272704 -1.5571414 -0.3004094 -4.987964 -5.481839 0.8472553 -3.481169 1.852979 5.115446 -4.3345823 0.8978246 7.768879 4.4087644 2.6244519 4.932521 1.5408968 -5.9140654 4.757059 -4.6957207 -1.3712914 -0.2452122 -6.0446978 0.9631702 1.2546246 -0.97512245 7.237501 -1.0528536 -0.7142543 -0.6191971 -0.6187168 4.1109996 3.9137204 0.5390305 1.9030641 1.7534807 1.2468692 -0.7356661 -1.541958 -3.962581 1.193539 2.7088141 -3.5732043 1.3861015 -2.786289 6.1538696 -3.7342632 0.2918354 3.8725631 3.9984972 -0.92458886 2.4234242 1.1581343 -1.9384644 1.9655176 -4.4711075 -1.5807287 -4.2294044 -0.15866995 -1.8039179 -0.21485364 -1.9500214 2.8413756 0.17231989 -1.0134735 -1.4463847 2.212424 -1.5169666 1.3123771 0.9383255 3.9187276 -0.60001975 -1.3508103 0.324947 -4.152524 -4.6177073 7.6299047 7.3712535 4.964812 2.6333334 -3.5142612 0.66161525 1.4483721 -0.020495474 -3.2185886 1.1567243 -4.1902175 9.7375145 -3.1845388 0.22206017 -6.432817 -2.0053337 1.1176236 -0.37403798 3.2225604 -1.6705759 -0.11583673 -5.907799 -0.8326204 0.47262466 -7.419386 -6.7388086 -2.246192 6.642547 0.6094203 -2.2311828 -4.337831 0.94196415 1.1401204 -2.468507 -3.5324163 -1.3348162 -1.570972 7.444778 -6.2759447 1.9093866 -0.437272 1.7375727 5.622508 1.7586234 0.44158933 -5.652541 -1.8617831 9.410853 -7.338606 5.106849 4.349269 -1.361094 2.535531 2.3020222 0.7760781 -8.742362 0.76444364 8.314144 5.3953285 -0.6450726 -3.8983674 1.6424936 5.690544 -3.4764743 -1.2720448 0.9409936 5.1360707 6.8593035 -4.486205 -1.9695396 1.2923611 -5.580509 3.1756015 5.77026 -3.5608058 -11.161219 0.94379133 -2.1216536 0.22130275 5.390958 -0.3930136 -0.47005627 -7.702078 -2.0759935 -0.43377358 -4.811068 -2.449084 2.2321584 -2.5341058 8.691767 2.9417117 -1.6381559 -4.7443695 -3.6407566 -1.3760667 5.5771804 -2.0149686 2.5250747 -2.3905113 0.59074485 1.948832 -3.9239888 3.7402954 4.851865 -0.4618098 -6.7856684 -1.9305677 5.158083 -2.268293 -4.1624436 1.3381205 -2.1770573 1.1934636 5.9929104 -1.0403061 1.4442084 -2.142478 -6.8876495 -0.76219165 4.360593 -1.862076 -1.4794964 -0.5079007 4.449493 -7.3355045 3.592928 2.5002234 0.98896235 1.0527285 -0.49787295 -1.85782 3.0344288 3.4286728 -0.25874233 5.88976 0.37022048 -0.35820323 5.5311346 0.8964004 -0.7990889 0.7099253 -2.1115396 -2.9760604 5.1669016 -8.1815 -4.4753075 -3.2074106 -5.606141 -2.908296 5.0574007 -2.854905 0.23140748 -3.5129137 2.47748 6.288892 3.9420557 -1.165211 -2.7993684 0.9416683 -2.8801167 1.8851581 0.5374856 -2.4972367 0.074386604 -7.1241817 -5.375752 1.5203387 -2.147127 -2.2148602 2.9781747 0.94259953 -2.4482722 1.93458 2.1095657 7.5736465 3.2067995 0.35177267 -3.844288 0.8151603 4.3113437 -6.9338017 0.87157655 -4.387952 -3.758105 -2.261289 -5.341704 2.6212513 -9.890177 -2.4582376 -1.6260059 0.4525856 1.7446032 5.0580916 1.8964291 -2.079114 -0.3199748 8.785466 7.9673343 -5.245175 2.7027242 3.7312186 -1.199285 -1.9394336 -8.939157 -7.2356577 -5.3179946 4.9170966 3.9857738 -5.955738 1.9235227 -1.3515972 5.9668207 0.35705355 -0.18011005 -0.3464268 6.591787 -0.73273224 1.7445526 -4.399825 2.9222527 -3.0630927 0.9040611 3.3958366	(S)-SKF 38393 is a 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol that is the S-enantiomer of SKF 38393. It is a conjugate base of a (S)-SKF 38393(1+). It is an enantiomer of a (R)-SKF 38393.
71768069	-2.9676838 8.4536 -6.976122 1.9283179 -2.6918082 -9.911507 -11.100283 0.64796525 2.6337655 9.731327 1.3346319 -4.053211 -0.08589849 17.98683 8.093712 -0.9573927 10.439669 1.459866 -18.724697 7.2390966 -6.6706996 -16.399105 -6.467535 -1.9907327 -3.9369578 2.013435 -1.5945026 12.682776 -0.93187547 -10.208394 -2.1274714 -5.5094867 2.7701516 7.446331 10.280713 2.4058938 0.16336182 7.0175214 -7.44916 -1.8113855 -1.9546144 5.7868376 10.921253 -8.857405 -3.1813364 -9.997654 4.3294544 0.8026935 -0.96413255 9.845438 11.4884815 -5.882674 12.3874445 1.8092245 1.7639986 1.2908554 -5.680703 -2.5874195 -5.2474704 -0.041614026 5.9479322 -2.2224817 -4.131645 9.094678 -4.6937985 -0.8382349 1.0555753 10.260479 0.8625815 -4.2861986 -4.9524264 7.5781913 -9.352112 -2.7351294 3.6918416 -5.168588 -5.82217 11.327002 7.464985 12.542723 1.9151984 -2.308047 5.8827972 6.960441 -2.1640375 -4.160385 9.926669 -7.2608814 12.010154 -5.3605757 0.40693757 -0.4056421 0.31890744 0.93025416 -3.1959972 5.9433484 0.20253038 5.5606737 -10.144931 -6.8699484 -3.2896378 -10.118668 -12.8441515 -2.5874834 16.081177 2.0828974 4.5642343 -11.879845 -2.9110463 5.242993 -5.7849145 -4.996024 -4.7819424 -3.450987 14.4087105 -7.938044 7.2872458 -0.73504084 6.7776413 10.161459 5.33912 -1.8862925 -11.0959425 -3.2609463 15.953699 -18.164776 14.560364 4.336584 -2.0149994 12.409424 11.987049 2.0965195 -13.375573 6.666532 19.413752 6.589404 2.7016988 -3.2062535 6.3952675 17.265343 -4.385189 -2.4253569 -2.1992066 6.475362 13.490469 -5.475432 -4.4695697 4.1029277 -13.949166 0.8965408 6.381786 -4.53647 -23.832355 3.7626238 -0.10199352 -4.5084634 13.5405035 2.4537182 6.354111 -12.619703 -4.6545463 4.1306596 -8.101201 -6.1473603 3.0929954 -3.9930937 14.697512 6.370567 -13.756078 -7.1772227 -0.12991437 7.3314214 7.1629405 -1.5470754 1.2245828 -8.645521 2.561303 6.918395 -2.8289425 3.167431 4.2947006 3.0303438 -9.611019 -5.431816 7.742884 -7.188731 -13.816992 8.763136 2.4845574 0.25443685 12.895413 2.5133657 -0.47721577 -1.1467444 -1.9619807 0.22732703 11.004905 -0.09140864 -0.34949914 2.7643306 1.6784781 -15.053836 5.693357 10.138745 1.1163299 4.282396 5.7966347 -6.416145 7.4040956 6.5400496 1.1299894 10.084497 1.1700383 -7.27111 5.7457976 1.7657783 -3.8106518 4.221193 -2.3348897 -8.100176 4.311302 -15.343674 -5.2806005 -0.45063174 -10.533582 -8.56374 1.0145602 -3.0929654 4.4110875 -2.8417444 3.5749946 8.988812 8.491318 -4.031067 -2.938268 -1.466297 5.156727 -0.42902043 -1.8433429 -8.651827 -2.103769 -5.362929 -9.2731085 1.5623753 -2.9189425 -6.981227 2.31151 1.738809 -6.346162 -5.1538568 6.6760793 7.0641727 -4.4476924 3.6556988 -1.3723016 6.258384 8.866977 -9.833063 0.89931965 -2.4313056 -9.000434 -1.0024376 -12.154876 1.1193247 -12.187287 -4.3768463 1.4823009 -2.2276664 1.6857327 2.949549 3.998399 -3.9880183 -4.6850953 10.751273 11.869762 -5.630081 5.6305504 7.7543883 0.049415976 -4.656525 -13.308154 -8.9570465 -5.6732564 10.502342 6.7888966 -10.490212 -7.0421386 2.2639284 11.414959 3.6001968 -1.4479973 -1.7704513 19.450203 -0.52323455 -1.9840014 -11.367804 8.926516 -4.057009 -0.8919548 9.367228	Chaetoglobosin A is a cytochalasan alkaloid isolated from Chaetomium globosum and Calonectria morganii. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle, an epoxide and a secondary alpha-hydroxy ketone.
442048	6.2744584 4.6962237 -1.2356753 -1.9777812 -4.913606 -0.98771477 -5.6778455 -0.23211028 0.10294163 7.7370176 7.2599134 -5.261581 -0.26272756 10.357736 2.542298 0.5159597 12.7772875 -1.6089313 -5.147893 4.5999126 -3.317688 -7.9769287 -8.555999 0.33246672 -7.615516 1.1573327 -0.012542011 11.847454 -1.4091123 -5.1313667 1.4770813 0.9897197 -1.8814636 5.67078 9.491559 -0.4175037 -0.07029503 4.6283374 -4.070055 0.8186162 -5.8992133 2.5237365 14.561418 -1.2857792 -1.9392881 -1.7272751 1.5480708 -2.2173061 -4.3808 1.7733005 6.7906303 -5.2300415 3.4807324 1.2020576 0.87192017 9.076429 -0.5295217 7.8539286 -0.60651314 -0.2559458 7.618812 -6.3142433 -4.363471 12.432547 -3.0500634 -2.4313366 1.7144158 2.1481395 3.260539 -3.0664449 -2.8358505 1.1407447 -5.7809887 -2.0456667 4.0576267 -3.2177255 0.43435153 10.004922 4.149669 5.2456326 -3.5915866 -2.2099595 -0.25612092 7.9287553 3.073536 -5.354599 0.69348735 -4.5760913 10.184166 -2.8455853 2.7001984 0.07428914 -3.5602455 3.5848675 -1.9640378 4.562941 -0.9492354 0.91305834 -6.3389506 -1.7373104 2.0058935 -9.084333 -5.9005885 0.75752604 2.6810007 5.252842 -5.935296 -8.253221 -2.6435668 7.080775 -5.948869 4.3103037 1.9056695 -0.17546177 4.485485 -4.2304416 -1.2215743 -3.2423792 5.1951556 7.200779 1.6931342 3.463498 -2.4608777 -2.2558455 7.8980675 -8.563432 6.593458 1.3590398 -2.0208113 5.909523 0.078948006 0.34231246 -9.484433 0.97036886 7.729865 3.4584546 2.6836295 2.3088884 9.096122 5.9105644 -4.2495933 0.03854327 2.115591 4.679949 0.5866542 -6.581117 -6.417538 4.9206696 -3.295805 0.39893758 -6.05697 -1.4123958 -5.762777 3.0447283 6.0937557 -1.5668283 2.6669059 5.186191 6.333893 -2.8976192 -3.8707402 2.2826376 -4.6736403 -2.4536226 -10.004485 0.28302088 6.5406156 2.1689177 -3.8611205 -3.4000857 0.18051644 3.8334162 0.039121956 -0.55500644 -1.7505319 -1.8760908 -1.075743 4.6531363 -1.2237042 3.0154965 -2.6681995 3.2320817 -6.1483655 -0.004562035 6.070501 -0.20622465 -6.86089 1.0767697 1.267309 1.2497652 8.274872 4.7148323 4.3629575 -6.0834703 2.0520768 1.7818472 7.716868 -2.0506775 2.8534775 3.2987447 1.7837471 1.6383116 5.2811246 7.753357 1.7290757 2.7975254 5.235917 -1.614303 2.925222 5.5037565 0.9495371 -0.23634389 -5.0688577 -6.6843305 4.712162 -0.115040734 -0.07173911 -5.167531 1.6290501 3.617043 5.5316315 -2.3146272 -4.6584496 -0.9208857 -0.90169513 -7.062795 -2.5013597 1.4182167 0.7229252 5.997758 -2.3240776 -0.7567959 5.0579786 -4.5102844 3.123949 3.9576094 2.712465 -0.34183985 -1.8054811 -9.697138 -3.9724948 -0.7025982 -4.535694 0.7982064 -6.5000014 -2.165071 -0.4335147 5.7305923 -3.867198 -3.7646353 2.3120127 2.55654 -0.9633536 0.5051521 1.0337117 6.922255 5.6142936 -4.4099317 2.2456982 -2.233637 -6.9436936 1.4414971 -6.125167 -1.8708141 -5.885462 -4.7805405 3.6212003 -1.0699956 5.3100386 -1.8224307 -0.5300683 0.027267918 -2.6098907 10.440972 3.7027416 -2.5440204 -2.3605888 3.4117835 -2.6720853 -6.1941714 -11.793382 -2.502357 -1.9581182 0.15687409 -0.61268187 -5.4994984 -9.908113 -0.39232716 7.644087 3.5365603 5.447311 -1.1972811 10.587955 5.0198617 -3.4853146 -9.341474 1.1719074 -3.2550428 1.5980397 6.481705	Isopimaric acid is a diterpenoid, a carbotricyclic compound and a monocarboxylic acid. It is a conjugate acid of an isopimarate. It derives from a hydride of an isopimara-7,15-diene.
161605	1.0624566 10.589865 0.66809314 -0.92772305 3.9101973 -14.117137 -5.0231404 6.239151 7.4604135 5.393463 5.7732935 -9.647361 -3.5781605 11.361004 5.2069726 -1.551454 3.0732977 -2.0757284 -18.919615 7.839733 -7.7426834 -6.521963 -12.027515 -2.9986749 -8.644283 0.5054113 -3.1868494 6.969704 0.49563187 -6.963418 2.9465477 2.7512035 3.0341513 4.198894 11.440655 -0.0026301444 0.6524415 7.509119 3.1080797 -4.8924475 -6.3144846 3.4792347 -3.239555 -2.785098 -5.90178 -1.7376993 3.0341403 0.010260411 1.267087 5.9059772 7.7282414 -3.3478808 5.2981954 4.7129292 7.506098 -2.107682 -1.7225549 -1.862825 -6.039536 -6.117383 0.98376966 -4.5862064 3.6562848 5.6319923 -4.6063952 -0.842463 1.0258565 2.00112 1.7573764 2.3928597 -0.8516545 1.0344269 -8.251449 2.659977 -0.4702421 1.4033035 -8.995382 8.21482 2.0073133 4.401011 -2.1193707 -4.1503897 1.0004083 4.4059258 -0.838398 0.083135426 7.757711 1.0684563 6.7878113 -6.732925 -3.0360856 -3.0102923 3.0013287 -1.4434103 -2.5182292 -0.8579381 5.786345 -0.6421107 1.2100158 -2.0058599 3.0870175 0.869202 -8.632611 0.33501348 3.7516174 -0.8299562 4.6075974 -1.7834271 2.408192 7.7612996 -6.149959 -0.0773682 -2.754015 -3.1923723 10.789851 -3.224949 0.0322 1.4020088 10.16321 5.240061 8.919873 -0.8055377 -14.846422 0.34109285 7.6299553 -9.427558 15.853395 5.0231047 -3.5831797 8.049144 2.8526914 2.9233847 -9.3438635 10.946461 16.341446 2.545305 5.0280356 -1.5650454 11.066629 10.403501 0.76598126 -2.0471172 2.7253997 5.838923 13.004313 -6.695671 -4.205591 13.386501 -12.457423 1.7603326 9.797192 0.24489889 -14.099699 0.6253402 -3.2759213 3.68001 11.56008 8.666144 10.902029 -5.5396743 -5.227734 -0.9687405 -11.628154 -2.9204876 3.153036 -7.7350907 19.61516 4.9096017 -4.851777 -1.9411436 4.3353 0.9318714 9.567883 -5.15254 1.9681534 -1.9292374 6.059208 0.83079183 3.872096 2.454662 -2.5560248 0.034482397 -0.9340474 -4.6013756 8.787595 -2.4002824 -0.44121683 -2.9868422 -0.2194961 -4.3602633 9.86313 0.5443706 0.6941582 -1.064667 -2.4917583 3.0220222 -1.8553602 -5.32619 -1.458393 -1.3256271 0.7315185 -4.22419 6.327193 8.182618 3.745154 2.893276 1.0343663 -4.526243 5.953067 7.218098 1.9637847 2.8377059 -1.2787517 5.549314 -1.2635658 7.897786 2.0865488 6.413502 2.8850338 -3.2322547 -1.4116629 -13.302634 -3.370393 3.0781057 -5.0433183 -7.29817 -2.195033 -3.3144963 3.5715451 -4.1173453 -0.6825965 5.8776627 -0.33032084 -0.047433436 -1.8326648 1.4854941 7.418787 -1.1928984 -2.4481528 -3.3985581 0.50578773 -4.512267 -3.6833398 -0.5125617 5.257512 -0.47096634 0.45877302 -4.833949 -0.55973643 -4.0419316 3.999746 4.053964 3.4251432 0.012646928 0.9713342 6.9966927 -2.0348463 -12.505131 -3.9041238 -1.6006298 -5.290505 -2.7491322 -0.7943921 3.1267023 0.9071249 -3.0894852 1.3916378 2.0864785 -0.21517049 0.31612498 1.1884167 3.631577 4.9924517 -2.7478354 12.858144 2.0136507 2.609149 -5.915699 -0.07864653 2.8454294 2.4343455 -5.0599504 -2.1688094 0.95216143 3.4780524 -8.915826 -0.0988843 -5.063471 2.6563106 -4.608976 3.6564171 -2.290987 7.811349 -4.2167907 1.28989 -6.485461 -3.3273704 2.0293157 0.31911087 3.203326	2'-O-methyladenosine 5'-monophosphate is a adenosine 5'-phosphate that is the 2'-O-methyl derivative of adenosine 5'-monophosphate. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
9942112	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Sulfur-33 atom is the stable isotope of sulfur with relative atomic mass 32.9714585, 0.75 atom percent natural abundance, and nuclear spin (3)/2.
135422373	-5.582841 8.174135 -11.653891 -1.9779043 3.377189 -22.170137 -15.286443 4.4419985 -6.44706 11.365319 17.424868 -21.624048 -1.4028488 13.01623 13.8575325 -2.8854148 3.3956828 -2.9170797 -28.006351 9.706274 -15.038013 -7.11437 3.325105 -10.009839 1.4165035 -5.690412 -2.5952852 11.585438 -13.248178 -10.855542 -8.844992 0.8694343 3.9089334 10.9245 -3.821967 12.558381 -3.3056066 7.9521723 2.4012837 0.13079055 -5.6964593 2.1096601 -1.1692793 0.2993092 -5.0628343 -1.4489542 19.759268 -12.098584 -8.738071 12.73937 10.754548 5.594414 9.445632 8.888377 0.109539986 4.41112 -16.631323 -2.0542285 -11.305715 -4.070564 8.160057 -1.9684036 -0.09372286 -3.385363 -9.092577 4.9200125 5.0677404 7.711788 -2.9141889 7.9566193 9.151985 -5.3748336 -3.0921328 3.3049808 -6.566985 -10.099386 -12.894261 13.145412 24.256205 19.784666 6.070172 -15.406268 -5.759736 7.0257125 -3.3195186 -4.340113 -5.0092587 2.863884 14.467208 -1.5608599 0.11565367 -10.870075 -9.672748 4.0061874 2.925169 5.2322555 13.960353 -10.15507 -10.54607 5.7733645 -11.99424 -2.149857 -16.733732 -0.027980313 10.482958 -2.5608468 -1.3064723 -9.417734 7.398408 1.5593303 -25.217764 1.2569568 -4.1215034 -6.4167776 12.242415 -3.7262163 5.4490623 2.357238 -2.5425403 19.089195 9.100312 -5.4756136 -13.349006 -16.397818 18.211842 -2.9890127 12.568883 10.042163 -1.4844223 8.156662 6.2960014 -3.5890956 -8.649332 7.169271 5.4882135 -0.62978125 1.6056484 -19.391045 4.9797783 10.154001 -9.132821 -5.5644517 0.21788307 3.0309246 26.457424 -4.0369744 -10.012998 10.077389 -11.74155 -1.7928569 20.881973 -15.215858 -11.060999 -5.128322 -3.1966238 2.6163416 10.31464 -0.2219442 0.57747763 -5.1793456 -1.1015264 -1.2445709 -13.614281 3.3987453 14.548341 -7.618471 19.81829 5.7316017 -9.372076 -13.633432 7.10713 1.6770575 15.109568 -4.739031 6.3886347 2.1498146 19.52746 5.865304 -10.916131 -0.469531 8.621915 5.978095 -10.611992 -6.7848673 6.9082036 6.262206 -11.395606 6.512018 1.6346043 -1.0551295 18.849453 4.0951943 5.942987 1.6603342 -16.221258 -5.1820683 9.35453 -0.7211952 -4.003948 -8.731068 -4.5996294 -29.177715 10.455465 8.897555 5.8411193 6.7010417 0.9357013 -3.4216373 16.882212 11.844824 -12.123269 19.102095 1.6297553 9.281676 9.612165 3.7322273 0.22310513 5.730529 -7.002208 -9.292614 -3.260447 -19.760355 -12.081241 -3.4060295 -9.049425 -4.1610403 18.568499 -6.1208873 9.122791 -7.3813553 4.776587 23.158987 1.8547018 1.1288623 -5.719597 4.111548 -4.7227154 1.5345707 -0.2699848 -3.5238853 4.1644073 -15.482173 -5.555108 4.1685605 -4.2335486 -3.1652603 17.160618 -5.4061413 -4.847858 8.348054 -1.2645366 15.061285 11.902378 -0.6705975 -15.954767 -0.7020476 5.401991 -11.114972 3.8316605 -10.708384 4.92863 -10.77094 -2.9904387 8.586245 -13.22497 -4.8645473 -2.9284573 9.304709 0.48007613 13.784285 4.0938816 -4.1554637 1.4045522 25.098646 22.842857 -9.703924 9.946818 7.7632794 10.472069 -2.6926377 -18.542583 -17.844566 -8.101214 14.123404 20.244831 -15.127362 16.075298 -2.3662179 12.512657 1.3967167 9.845434 -4.8340707 15.936739 -6.8233047 4.4747634 -5.3211217 1.7760838 5.1110897 10.890311 5.9950786	Naphthalene blue black CS (acid form) is a bis(azo) compound that is naphthalene-2,7-disulfonic acid in which the hydrogens at positions 3, 4, 5, and 6 are replaced by (p-nitrophenyl)azo, amino, hydroxy, and (p-sulfophenyl)azo groups, respectively. The trisodium salt is the histological dye 'naphthalene blue black CS'. It has a role as a fluorochrome and a histological dye. It is a C-nitro compound, an aminonaphthalenesulfonic acid, a bis(azo) compound, a member of naphthols and a member of azobenzenes. It is a conjugate acid of a 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate.
25201793	-1.9611176 3.3407822 -1.7552807 -0.007378876 0.49303818 -5.260309 -3.7450657 1.6025326 -1.1755302 0.44116676 2.5472941 -2.8522623 0.6119127 4.7674785 2.4720137 -0.6257061 2.0306318 1.1229079 -5.3648214 2.786589 -2.8662453 -1.7904263 0.27917263 -2.6638844 -0.15711638 -1.6291859 -0.93949634 3.4610634 -1.6200597 -2.3058677 -2.4611795 -0.8978741 2.3570924 0.40653378 0.53287333 2.9664943 0.871397 1.7490034 -0.49222612 0.9503968 -0.009742349 0.77836883 0.10568327 -2.678506 -0.11085069 -0.87188673 4.1909065 -1.1278512 -0.110969625 1.005611 3.4210064 0.3534428 2.0609565 2.377251 -1.8269535 -2.1538856 -2.3317761 -4.378064 -3.0864666 -0.10300976 -1.3899692 0.9743421 -1.0992372 -0.8583263 -1.6178313 2.085435 -1.0690857 1.4572319 -1.1062827 1.0645964 0.16210961 1.2815825 -0.45599985 -0.50740814 -1.0919942 -1.5276302 -2.4822476 2.9469943 3.6353416 5.3143544 2.0679357 -2.0115335 0.6044117 0.86500657 -1.8055909 -0.27879605 1.8251048 -1.202121 2.815118 -1.500072 -1.1734458 -2.2659357 -0.9614756 -0.24628514 -0.11678223 0.9102346 -0.17809016 -0.55634844 -4.846252 -0.20286337 -2.6876993 -2.467776 -3.6928687 -2.0605822 3.494743 -0.7252347 2.358855 -3.0196803 0.47721782 0.47151652 -0.28413844 -3.440477 -2.23653 -0.75571597 4.877323 -2.9532313 2.7524939 -0.09103482 1.7730355 4.2925906 1.8267998 -1.0071814 -4.23911 -0.7453068 5.0188656 -3.5636122 2.3708742 3.0569897 0.8019476 1.5629469 4.4186172 -0.65656495 -4.72917 0.9369974 5.4742546 3.0060475 -0.58036333 -5.422097 0.557821 5.632059 -1.8595283 -0.6064871 -1.0615872 3.8202481 6.604374 -2.5620902 -0.5335761 0.7095202 -3.003402 1.1732602 5.371902 -1.3628306 -8.989102 0.31812155 -1.0562975 -0.67665577 3.2011104 -1.2348975 0.49123126 -5.068048 -0.14365967 1.2262019 -1.839146 -2.5590272 4.405952 -3.7362366 4.712068 1.6099555 -1.6723325 -2.409783 -1.4840335 -0.6656047 3.7730708 -1.9607656 2.0096507 -1.9567463 1.3777384 -0.119416505 -1.5339024 -0.22995117 5.200031 -1.2988824 -3.1237369 -1.521814 2.2354739 -1.6812942 -4.577392 3.1445057 -1.1120346 -0.7072463 5.3387265 -0.63816756 0.05817281 -0.23337044 -4.3730903 -0.0008958131 3.685453 -1.225701 -2.193037 -1.4749949 0.5037908 -7.269229 1.7321203 1.2788684 -0.30401212 1.5962442 1.4413848 -1.296337 4.1325083 2.3642757 -1.2237082 5.3697133 0.8974835 0.14117074 4.6530275 -0.13625863 -1.5624304 2.027176 -1.8285244 -2.1466112 0.66935307 -4.7960143 -2.8993292 -2.224816 -4.4329047 -0.09136171 4.0817842 -2.676397 1.9993373 -3.381926 0.26904377 4.245343 2.5260494 -0.25348032 -2.1208704 -1.4737926 -1.4855311 -0.2980913 1.7058696 -0.5017959 1.217102 -4.4127812 -3.3463252 -0.16648012 0.35784763 -2.3909268 2.285124 1.3685975 -1.8418801 2.182425 1.4658148 3.0929303 1.404573 -0.47629195 -4.185264 0.069882706 2.5704377 -4.5905185 1.7684221 -3.3817732 -0.16743907 -2.0865722 -3.8122015 2.1802194 -4.6765904 -0.21159187 -0.5779923 0.7328299 -0.0053104404 1.7626729 2.6825187 -0.77530015 0.82570493 6.593612 5.9859886 -1.558538 4.065257 2.5422733 -0.20059161 -2.1353326 -3.6860285 -5.0769753 -3.864039 4.00611 2.096326 -3.7983806 2.1947618 0.10748831 3.1813765 -0.06907812 1.4217426 1.55828 4.2117333 -2.0751228 2.0627306 -1.4541893 1.0135368 0.48102665 1.2859093 2.2884448	Quinolin-4(1H)-one-3-olate is conjugate base of 3-hydroxyquinolin-4(1H)-one arising from deprotonation of the 3-hydroxy group; major species at pH 7.3. It is a conjugate base of a 3-hydroxyquinolin-4(1H)-one.
2762683	-0.14871156 8.7534485 -4.2548227 -4.017241 1.4515374 -7.945123 -10.933185 5.0374103 -6.856032 5.4782286 11.018677 -10.073784 0.29313457 11.8612385 8.902659 -5.3146276 4.868118 0.66447 -14.485503 5.3647366 -6.2514744 -4.549793 1.358777 -6.7270155 0.7085975 -1.3866737 -4.5277753 7.4533267 -1.6623874 -11.226136 -0.0019075349 -0.37954387 0.6326072 5.8524175 3.2228754 5.9304247 -0.42281368 7.4868484 2.4913342 -1.4335107 -2.6749594 2.5057628 0.5485846 -9.979936 0.81511265 -1.035548 11.020997 -6.2851825 0.046915665 5.438476 11.13853 -2.8518462 6.33106 6.0743246 -0.51161915 -0.28886962 -4.0032344 -8.187521 -7.2001753 0.5399524 -1.5587704 -2.4759715 -1.9708761 4.153847 -3.3473907 4.62854 1.6962188 0.6543068 -3.1422563 4.9435306 0.5931552 -1.9497486 -3.972558 2.1306686 -2.8889527 -2.902538 -6.839749 10.264624 12.618489 9.170991 1.6087393 -4.1085763 0.2851568 2.6457167 1.9443263 -0.99402523 2.231802 -1.9999316 10.407243 -3.1210577 -0.8201707 -7.0215406 -2.3070252 -0.62216717 2.0106304 1.2638398 1.3198099 -0.46005958 -3.2265892 0.47869623 -5.163618 -8.803724 -4.965929 -1.627946 3.283001 3.3044827 1.092869 -7.387499 2.1512225 1.266331 -7.8204894 -2.8621156 -8.140255 -3.1957512 8.075573 -1.8894594 1.1584084 3.0114927 1.064224 8.9118 6.585091 -2.116709 -4.495558 -2.5000868 12.098132 -11.194694 8.263326 9.281584 -0.7156832 3.9337134 7.7225876 -0.83773905 -12.442575 4.811397 8.995274 7.5396748 -2.9905448 -8.090854 2.3593943 8.0280485 -5.273779 -1.4691366 -2.881832 3.676518 12.88051 -7.585664 -0.2510579 1.7917644 -9.35064 1.381892 11.722548 -8.9078665 -17.133657 5.1530976 -3.8811882 -3.175572 3.572659 0.050403856 2.4764225 -10.696064 -1.3883787 -0.35427722 -7.404136 -1.8163536 11.120696 -3.3223221 13.939448 9.878066 -5.619193 -2.330534 3.6886015 2.9634247 7.5058804 1.4733615 5.488803 -4.563284 9.807459 2.056699 -9.307887 1.6347117 8.872621 -0.6931068 -10.032568 -3.8058913 3.90942 0.05168338 -13.3815775 8.525406 -2.6035042 -0.14028287 8.459123 -1.0831897 -0.74231076 -0.574661 -6.458302 -7.167082 5.303749 -0.15799911 -1.8724016 1.839464 2.3344054 -12.508803 0.49478805 3.0943282 0.080507204 1.2900287 1.4605744 -3.0831428 6.9066057 3.9250195 -4.913689 11.995164 5.2450805 2.1701617 8.440448 3.467423 -1.2384782 6.246828 -1.5383341 -3.9285471 1.6423148 -11.827314 -9.540951 -5.67622 -8.658994 0.6519444 11.246863 -5.0504856 5.0581765 -6.729457 6.330038 14.00845 3.6180584 -4.71532 -2.393899 2.635273 -4.09296 0.59135985 1.853169 -2.6322198 1.095767 -7.230643 -5.175897 1.3467152 -3.8166976 -4.807753 8.494554 0.9633244 -8.53981 3.3765988 2.970539 7.242223 9.005977 -1.4568073 -4.319374 -1.1278085 5.623025 -3.7790594 1.4722863 -13.155728 2.2631946 -3.0607674 -8.608384 4.796845 -7.483358 0.24432765 -2.6221564 0.702994 3.2383342 9.3819275 3.592353 -3.8043723 3.3326046 13.650779 15.046953 -7.3129983 3.635353 7.929396 3.3308525 -3.0957801 -12.663818 -9.670362 -4.4428754 12.514015 5.0364428 -1.9880242 7.9608088 -4.1160913 7.0419173 2.1807525 3.1075273 3.5177002 9.111633 -4.9905515 5.571034 -7.159948 3.06997 2.4904258 1.5186841 5.565959	Tetramethylrhodamine ethyl ester(1+) is an organic cation resulting from the conversion of the carboxylate group of tetramethylrhodamine to the corresponding ethyl ester. It has a role as a fluorochrome. It is an organic cation and a xanthene dye. It derives from a tetramethylrhodamine.
25227595	-1.7521565 4.6088395 -5.5359163 -2.6454856 2.5469065 -3.704142 -9.923663 -0.88198364 1.6635015 -6.611824 7.575165 -5.446405 -2.4235363 6.7167654 1.3376256 3.3092241 5.4922113 0.70323956 -14.248323 5.8527975 -6.0241446 -4.6241245 2.8913662 -4.116551 0.92480886 -0.46307683 -2.5271888 7.463455 2.225404 -2.4641285 -2.1499617 -4.136998 10.514233 7.976952 -0.06430292 7.5141835 3.8327053 0.52435607 2.0703793 -2.9355624 -4.0400243 -4.8698745 1.0532602 -8.988585 -1.4019088 -1.8364311 7.2649198 -9.343037 0.9973352 2.365563 3.2929134 1.3293821 8.468796 5.059276 1.8507882 6.7758527 -8.146389 -3.104513 -7.2894216 -2.2172728 0.90318406 1.6928248 1.810622 4.8950543 -1.9879344 0.5712514 2.7307813 7.1684995 -3.3394296 5.7127323 3.6877236 5.166172 0.09564623 -3.930589 -2.1403525 -1.6507064 1.6107627 5.8670783 13.117587 8.775899 2.4815872 -4.6654634 -0.6666889 -0.39260912 -1.2517632 -2.5693612 -1.0902215 2.5279737 9.939546 -1.7686386 -0.21839704 -4.2812953 1.3747979 2.966364 -1.4824588 5.8994255 -4.389041 4.5904646 -6.908986 2.2937973 5.8220034 -3.4251368 -8.892618 -1.7606893 2.7321026 0.766152 0.3530907 0.9114219 0.14342143 1.5102298 -1.3697767 -5.121895 -1.28487 -4.0492663 3.1137826 -3.7312443 2.108951 2.7576797 -1.0816109 3.264264 3.7087772 -7.9029384 -6.0147257 -2.1990702 3.752128 -1.5224417 4.6345835 0.42985708 -1.2664711 0.9591126 2.0494664 -3.4148288 -10.61331 7.0101633 10.136323 4.7720957 1.1210686 -2.1499913 4.632122 5.060111 1.7580047 -2.0491285 -0.15489772 -0.5783178 5.343514 -10.06391 -5.163813 6.314307 -6.4558725 -3.2028096 5.6782827 -1.8266106 -8.352204 0.7700356 1.0060605 0.69731146 9.023941 -1.5350016 -6.6022725 -3.8942416 0.46887535 -1.5646582 -7.581171 -1.9361877 2.644862 -7.583895 14.274495 4.423656 -4.4167423 -2.422247 -4.072839 -0.31925905 9.892268 -5.823059 4.304203 -4.9840446 2.105269 -6.256109 -2.8312101 2.2491732 3.845178 1.6851003 -3.698671 -4.913649 5.9506245 0.21917483 -8.332699 5.068287 -1.0020493 -0.45705715 8.921275 1.1250437 -0.71514237 -1.0641977 -6.639839 -1.852278 1.735931 -8.697492 -2.3151007 -2.534389 5.612579 -9.4238615 4.2073956 -0.09771821 0.4228629 1.304531 -2.3846283 -2.9306216 4.354913 -2.0950818 -6.8841057 9.042966 4.7997837 2.294558 4.9663725 -1.0544438 -2.4561749 -0.8670119 -4.799553 0.46411213 6.0531344 -10.129114 -4.425524 -0.95312 -1.4456059 -2.1287494 4.405339 -13.956341 5.0584555 -5.1601286 6.610666 6.6377535 4.112386 1.2954894 -1.8047323 1.0880759 1.8710148 1.7414093 -3.0521317 6.726514 -0.65289956 -10.164389 -2.6074219 5.3920784 -3.0533838 -1.0675819 7.2257204 2.7909565 -6.1895404 -1.1467721 0.7685208 5.0960197 4.245452 -3.7987742 -6.099952 -4.237211 5.066367 -1.3726974 4.3673778 -5.394226 0.43557915 -0.028355107 -2.517263 4.8985596 -7.1515923 -2.9953086 -1.4332602 1.2035472 1.2435576 3.275819 5.898179 -5.9275174 1.9616306 10.035741 9.6375265 -6.9193296 2.4117782 7.2432637 -5.1372066 -0.67066413 -10.579948 -5.5329823 -4.660611 4.830367 0.32496297 1.6909496 2.9350178 -1.6799017 0.94506806 -4.0071926 0.8264623 4.7614036 1.958599 -7.161056 6.5180793 0.8750824 3.2620256 6.7624793 -1.0372202 0.45405826	Neopyrrolomycin B is a member of the class of trichlorophenols that is 3,4,5-trichlorophenol substituted by a 2,3,4-trichloro-1H-pyrrolyl moiety at position 2. It is isolated from the fermentation broth of Streptomyces and exbits broad-spectrum antibacterial activity against a panel of pathogens including variety of drug-susceptible and drug-resistant phenotypes. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is a member of pyrroles and a member of trichlorophenols.
56927902	-4.7093086 17.635874 5.8652415 -1.0557185 -0.5603184 -51.2891 4.4620004 -0.28318277 29.110804 10.35748 -0.9982554 -12.252371 -23.533411 16.819359 13.297189 -7.064849 12.27203 -19.072672 -56.160038 29.1078 -16.286953 -34.008514 -25.167639 -13.386909 -21.69755 4.5513086 4.433821 15.918294 1.1092215 -10.597535 4.0386605 -2.186355 8.266252 24.006031 39.867603 1.3745682 -11.65984 24.101059 4.2797475 0.22753441 -27.702702 11.334281 -3.2123332 3.9091449 -7.8483105 -1.0086939 -0.41606236 13.3501625 -6.204457 49.77075 16.931004 -6.58154 23.81957 5.505401 34.41699 4.462262 -12.259442 23.162262 -10.106845 -5.1371408 11.67593 -18.478647 0.3832799 15.076469 -18.173517 0.13725413 10.935866 11.323372 0.4511745 -17.022337 2.4837039 10.190297 -22.056393 9.377542 -0.06497041 -18.900976 -42.74761 29.527134 1.5725253 9.945044 -20.536663 -19.926651 -11.181539 8.737509 12.578394 -7.6175137 15.772595 7.5696783 18.612572 -8.1926775 -2.4034474 -2.8084526 -5.27089 9.60737 -5.2044554 -12.521153 21.393711 3.7724135 -0.35273528 -9.544023 19.573936 -3.8444192 -33.27888 -0.7993197 23.481733 10.558085 -5.74968 -0.91965854 3.0332308 10.591756 -20.17937 14.587837 10.652015 -5.015352 34.07679 -22.454155 -8.994422 14.766444 24.423487 21.574787 23.079182 8.013978 -27.668795 -13.603201 17.133904 -45.85662 39.78409 18.666887 -31.178528 17.925825 -0.30061787 7.7428517 -27.642883 38.263447 50.41221 11.507439 15.251257 -8.6008415 35.53971 31.983408 -19.692287 -1.2830933 8.880769 9.038705 52.50728 -18.128689 -19.525152 37.250267 -27.566483 5.3196445 21.834642 7.0044475 -16.976906 5.2244864 0.8004098 15.9143915 44.64415 21.102371 44.464108 -10.182939 -44.620754 2.0773914 -20.328129 1.5469182 11.512607 -7.7288556 68.67657 17.519402 -27.810652 -3.6381 20.975536 25.968552 20.22199 -4.8553524 -7.7227807 3.1094534 30.965271 30.28442 -8.654857 -3.300858 -24.555017 7.6612353 -26.669579 0.34464392 4.0637236 -6.306153 8.043515 -19.87058 9.135544 -2.5499926 17.504864 13.166921 8.928661 17.686613 1.1037446 15.207076 8.239633 2.916615 3.890336 3.704733 -0.1851053 -4.833132 15.385223 34.520855 13.232475 0.34400535 -3.7726245 3.4554524 0.4339919 21.843184 3.31381 -6.6501403 -19.452267 -9.164576 -8.426392 19.53061 -4.523696 -2.86804 9.36724 -14.702013 -7.2448144 -5.238189 -4.8682637 22.827135 -8.978914 -25.157236 -21.826561 10.562142 11.618144 10.695268 1.8170037 9.991745 6.9755163 5.444494 -5.1403384 4.5229335 26.455652 -1.1232132 -33.482315 -14.435797 -8.51757 -5.2691803 -3.4963152 -1.9715695 17.394255 4.016305 6.907319 -17.033655 -8.112813 -7.846879 8.810325 8.296623 -15.951424 13.787224 13.332451 20.807758 1.8946363 -36.41663 -12.928255 9.990813 -17.27013 -14.701476 7.036188 -1.3197759 2.4447477 -12.190266 16.022104 12.622363 22.213566 -2.29873 2.2390075 0.8323412 3.3671918 5.981689 38.03836 30.881443 -3.377715 -16.972284 15.608606 13.715989 -0.5333601 -8.699496 5.8589263 2.7683494 24.186914 -23.708744 -12.883647 -10.597225 29.602798 8.199147 14.11756 -17.750725 42.167267 -4.6149774 8.164486 -35.71232 -6.0447054 -12.564617 22.18082 8.701261	Beta-D-IdopA-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Xylp is an amino hexasaccharide comprising an iduronic acid residue, an acetylated galactosamine residue, sulfated on O-4, a glucuronic acid residue, and two galactose residues, linked to a xylose residue at the reducing end. It is an intermediate in the dermatan sulfate degradation pathway.
5281517	0.81373614 1.8697233 -1.1449057 -5.4410577 -4.2519407 -0.42605639 -3.1537485 2.9637547 -3.2923396 6.878625 3.5062509 -2.1056943 4.3863816 3.0286522 1.5279604 -3.309956 5.0792475 -1.2097963 -5.9761276 -2.7036052 -0.3590285 -3.067816 -3.9766436 -6.0081096 -3.7133949 -1.9385321 2.47107 9.786441 -2.3740168 -2.8699994 -1.1329048 -0.4834291 -0.124318644 1.5629437 6.2120323 2.234525 -0.28038526 3.8623767 0.32784128 0.37322468 3.3356285 -2.604561 1.3353045 -3.0611541 -3.614959 0.23458183 -0.7391872 0.12548253 -0.9939643 3.0777254 4.813976 -2.351509 5.26295 5.0907507 3.0719655 -0.110313684 -1.6847477 0.2179769 0.2884354 -3.1143887 2.649971 -3.006418 -0.4928649 7.9174843 -1.4996266 3.0549989 1.7571471 -2.9050865 6.0673122 -0.7646563 3.7445257 3.5118334 -6.2279763 1.2354304 -1.753981 0.19456288 -5.4047985 2.3031373 3.1473973 -1.2100394 -4.896784 0.33145693 -0.9458277 3.8301709 2.156519 -0.4577393 0.029407918 -1.6786802 4.1494837 -1.0140913 -1.5799584 3.522445 5.18522 2.1567729 -0.65193444 -1.2962266 2.6936855 -1.198988 1.6546366 -0.44870156 3.383418 -1.3368658 -4.5611806 -2.524122 -3.7844203 3.0739133 -1.5634031 -1.4724697 3.6237838 2.6325686 -1.7384881 0.23255305 -7.0795546 -0.8048907 -3.4681783 -2.690791 -2.7192233 1.4637443 3.7073834 6.533533 4.173959 0.7603999 5.5358224 1.2319959 1.0552547 -8.331368 3.4712765 3.7418008 -1.7937026 3.5731652 2.9233859 -2.8712683 -6.6919274 3.2351356 4.825321 -1.7650409 -1.209209 2.086122 11.140711 4.28625 -4.6308794 -0.8073339 -0.42590195 5.251273 3.4015179 -13.157058 -1.3839082 2.0089095 -9.414436 1.6721823 -4.7538233 -0.43022308 -8.863485 5.3457947 4.498521 -1.9840736 1.3716654 8.341001 9.246866 -3.732672 -7.3459883 3.6262655 -0.106118724 -6.4232216 0.27648044 0.4018874 -0.15880752 5.988685 -3.3739855 2.203695 0.7672087 5.1317124 -1.5374739 1.41265 -2.5078974 -2.2184932 7.493908 4.146087 -2.263553 -2.79949 1.8667748 0.49664113 -3.1913817 -0.46320271 6.574597 0.6911824 -6.693097 -0.3750241 0.9881302 1.6644306 2.7223487 7.3730865 1.9314026 -2.50957 0.61398697 1.2252809 5.907217 0.70884705 3.055075 3.3540673 -1.1216927 0.060604963 3.4983547 2.882439 -2.6147811 -3.102417 1.9146495 -3.1714401 2.4830217 0.4493063 -3.3903744 3.5086677 0.2964938 -6.2013764 3.2778463 -1.8254361 1.3724685 -2.730429 5.419167 -0.39001682 0.2387057 7.7140594 -3.919506 3.7824466 -9.069093 4.842314 -2.4881978 2.251596 -1.7384193 2.4968727 -0.1312454 0.43642968 -0.29618 -5.5889616 3.0873342 1.0906557 2.6844313 -3.5363142 -2.799184 -5.535192 -0.14636363 2.9907668 1.8413851 -3.698522 -2.0690632 2.2006054 -0.7687886 -0.3292571 -2.5455284 4.7252846 1.7208577 0.8123288 -0.17154598 0.67115635 2.4291754 -1.5098596 4.6637564 -3.8679998 -1.4766763 -1.871303 -1.2896307 -5.0055056 -3.5310605 -2.6175294 -2.0658882 4.5063643 3.1210334 1.7218837 2.8300095 -1.2242795 -5.2240148 -1.4980668 2.005944 2.9916432 -1.1356955 1.5773153 -0.14817789 3.6003358 2.6811805 -1.8473006 -9.244816 5.2367263 -4.510948 -0.84074473 2.03865 -1.3359609 -2.186187 -2.0619361 6.010599 4.4967213 5.0504813 2.5020123 4.1177273 2.634227 -0.8462075 -3.6271942 2.2173693 2.5924206 0.62131697 2.5467846	Trans-beta-farnesene is a beta-farnesene in which the double bond at position 6-7 has E configuration. It is the major or sole alarm pheromone in most species of aphid. It has a role as an alarm pheromone and a metabolite.
52921815	4.7496905 9.856782 1.564147 -8.229497 -1.715069 -6.7722106 -8.00032 2.0150013 -14.631407 9.860906 17.256207 -9.554775 6.1253147 1.2775408 2.1399844 -4.939107 5.9913545 9.457433 -15.393868 2.6682336 -0.97444034 -1.2592398 1.8526769 -13.829349 -6.6855354 8.811021 2.1626415 15.358871 -6.990215 -7.7138824 0.39168918 -7.974912 -4.887979 6.128178 17.879173 10.748476 -1.7580683 15.049605 -0.5158634 8.946196 2.305156 -14.356654 -2.9744287 -1.9761215 -12.5606365 3.5383618 -1.0500855 2.930078 -4.107785 6.766698 11.958867 8.654218 10.5362835 9.142783 4.0085206 -8.973167 -2.3088899 1.012757 1.2904098 -6.036726 0.12074232 -14.552335 -1.5348899 18.088512 5.5904684 1.3561463 1.9678202 -0.26957732 6.5040526 -14.005425 5.581578 -4.052259 -4.868815 3.32127 -1.092217 4.453036 -3.1103995 11.7987 5.84678 2.9513493 -5.875397 0.9233277 3.933305 15.753465 3.5631313 -0.7650556 -1.9744691 -0.45228204 15.326855 -12.611693 3.591214 5.8722153 12.309309 -4.34296 -2.755551 -2.0486712 -1.3272122 1.1505224 3.2209475 7.4803853 6.303832 2.48181 -7.8117867 -1.0823765 -12.284128 9.243653 -0.3581004 2.2105598 7.1643577 11.1314 -6.52823 3.9213526 -15.555447 -7.227114 -1.4831008 2.7977686 -10.210322 11.098698 9.315669 13.540423 19.982105 1.5478103 3.2288299 1.1613874 13.179541 -26.482744 12.540858 18.91011 -6.299363 14.538256 14.608979 -12.325177 -5.8346524 3.3617334 11.321502 -6.270712 6.544634 0.6724918 16.691061 4.900391 -5.1723833 0.55779576 4.742814 6.491433 12.995374 -21.894396 -6.6378083 15.01531 -11.456347 -1.4049034 -0.37598088 -3.3919623 -13.784522 3.5388713 -4.941905 3.25851 0.7427789 12.959539 20.775755 -3.9324846 -14.924274 8.058078 -2.8250325 -7.430924 14.02308 2.6092784 3.2777708 15.551247 -4.526082 8.604867 0.7564268 9.92383 -0.9043114 5.0690784 -0.3116858 3.1750097 17.440176 3.7978783 -11.731436 -8.42382 0.59845144 3.9599593 -6.1178193 -0.04254055 11.456334 3.884811 -5.7800784 -2.4133615 6.8696733 11.04545 2.8654761 15.32202 0.41703528 -2.332359 3.3387408 8.080886 8.167503 7.0263014 9.4958725 4.03699 -1.8600844 2.5641975 3.283704 0.023242272 5.057697 -9.3302355 1.452343 -6.87141 3.46411 -3.9329634 -6.0827956 3.9314096 11.527293 -14.613782 6.0209618 -5.7321677 0.13861963 -10.042987 9.288562 -6.7570014 -6.213138 14.090264 -9.342548 5.366165 -24.482502 7.5632887 -11.7497425 -2.710913 -7.9399695 8.896373 6.615478 2.1768103 -2.6539018 -7.8736477 3.422832 1.0101035 15.339557 -3.2012143 -11.487497 -7.17155 -3.947568 -3.083278 2.8976972 -3.0180898 -0.51495904 6.9930034 -1.9151034 -0.09850613 -6.371489 17.855688 12.766346 1.6827306 -2.5406005 2.8658087 6.232427 -7.9948864 13.682573 -4.7878413 -13.935684 -8.99324 6.197659 -7.224261 -5.58366 -6.269504 3.5191941 2.0722392 9.28159 -7.880392 12.469246 -3.6795354 -8.788812 -3.3893533 0.014648192 3.8667486 -4.0991397 19.074297 -2.4495173 1.7949374 11.918116 -7.8301735 -10.492943 8.154737 -4.756261 2.0662203 10.527196 11.6602335 2.3421118 -6.1659956 9.925328 11.202584 7.1455846 2.1171546 7.1189814 -0.7882479 6.462393 -2.4039283 5.154483 0.80617726 2.066877 3.213578	(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid is a very long-chain omega-3 fatty acid that is triacontahexaenoic acid having six double bonds located at positions 12, 15, 18, 21, 24 and 27 (the 12Z,15Z,18Z,21Z,24Z,27Z-isomer). It is an omega-3 fatty acid and a triacontahexaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoate.
10843319	-5.191481 13.902368 6.045203 -4.2496247 0.6732839 -37.001774 -4.7493777 1.8717896 15.074733 4.996561 7.3415127 -17.59953 -11.182152 21.779806 15.302809 -2.246614 13.904423 -9.356387 -46.254852 20.593838 -9.931134 -25.570961 -9.631111 -16.229149 -10.179214 4.3660154 1.5401878 16.949184 -0.9696145 -9.635921 2.1379154 -2.2904308 10.125718 14.9894495 21.539936 4.8909187 -6.308612 16.488777 5.4159117 -0.8737917 -18.135176 5.830265 -5.007457 -7.6190667 0.2727791 -1.0807414 7.0101876 3.2219584 2.0783877 34.160896 15.938712 -2.5353382 14.6381645 6.4306145 18.10445 4.1945662 -11.867373 7.298672 -6.6663146 -3.7140536 -0.5830146 -13.871239 -3.2455318 9.344079 -7.379144 -2.5518675 5.9846244 6.9670906 -2.8567734 -5.38034 7.6513505 5.5897346 -11.891816 7.8420315 -3.1220934 -12.310114 -29.030647 27.590635 8.200754 10.969807 -8.300378 -16.172413 -7.1908884 3.8847444 8.663209 -3.4742572 8.398819 1.6350226 20.672802 -11.027338 -2.3823762 -9.853858 -0.8473098 3.0188851 3.1055584 -5.114974 13.798064 4.133203 -5.229305 -3.3650866 13.055419 -10.365654 -26.214607 -4.2629323 15.467442 6.3493934 -1.686086 -2.0109959 6.500036 3.082246 -13.212376 6.0965652 1.6886953 -4.000211 27.312578 -16.499725 -4.9595137 5.5207872 16.445293 18.049675 19.455969 2.710177 -21.481636 -8.616853 15.304063 -33.411243 24.545658 18.529537 -22.538185 11.202438 1.4328859 5.675048 -23.237215 17.345718 41.44945 14.600885 5.690329 -9.683287 25.649899 25.452955 -15.43268 -2.4946823 1.905321 10.428188 40.87608 -19.432405 -12.664346 18.772684 -21.393328 5.772799 23.269138 1.1268079 -29.147444 6.2328854 -5.744749 15.406697 31.0726 13.317531 24.688898 -15.346292 -27.370771 3.147114 -11.15852 -5.8463974 17.607271 -7.6959634 47.9927 14.053948 -12.666848 -3.8980575 9.690856 16.457546 19.01613 -6.8630443 0.01251702 2.955133 22.02287 16.862558 -9.074088 2.1100156 -8.953788 -1.2179394 -24.725494 -3.847138 8.263106 -6.8855824 -2.1314054 -7.125022 2.17956 1.397054 14.840376 6.683803 5.359595 9.616655 -8.023093 9.038625 7.8399096 -0.22586891 0.8945999 -1.7557324 2.5487373 -9.752671 10.488533 18.03437 4.61437 -3.287895 -6.691408 0.1270402 4.64529 13.684408 0.68133456 4.4205995 -10.124708 -6.252697 0.36139083 10.325136 -5.07911 4.2488794 8.418972 -12.065196 -0.47434235 -9.099904 -8.174882 11.629679 -11.991204 -14.01015 -4.182592 0.80790085 7.021303 -1.7399489 6.2491865 13.106486 5.563139 -0.6860632 -8.991997 0.42081326 14.108318 1.3900563 -18.104124 -9.78638 -3.4972954 -10.482536 -7.47009 -0.51510394 14.439696 0.47832006 4.142824 -9.556953 -5.966099 -0.1568083 5.9972625 11.589479 -5.1053343 8.0111685 4.833432 10.142351 3.80325 -25.46771 -6.561964 -3.006197 -9.71285 -14.92828 -0.34394515 4.145367 -6.7222347 -4.296582 7.9427285 4.97474 10.133289 3.1491098 4.184941 -1.7675408 1.6542301 16.116322 29.603851 17.878933 2.2250867 -3.8586361 10.871242 5.826852 -8.01287 -12.114512 -3.2218843 4.593011 19.321169 -15.900544 -0.92674094 -8.542351 23.53799 5.9309225 6.8966827 -5.765754 30.373264 -4.4371347 9.266391 -22.097794 1.5430257 -9.49898 14.466145 10.116246	Ternatin C5 is an anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3-, 3'- and 5'-positions. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a ternatin C5(2-).
10071196	0.46789086 7.3409076 -3.2506566 -6.5247397 2.8584774 -6.5784664 -9.278883 4.8537936 -8.306784 4.185763 6.9813666 -9.114149 -0.25553483 8.395214 1.5743676 -3.083414 3.805855 0.12244156 -9.291434 6.428093 -10.593287 -1.1806426 -5.0564604 -11.234292 -1.5786916 0.09953182 1.3334697 11.863133 -3.3564272 -5.7439256 1.407964 -0.5962028 -0.14623868 6.303685 2.0104873 4.1712584 4.251223 4.9367757 -3.04005 -0.46018046 -5.3924 1.3415846 4.2759757 -4.496241 -5.5774794 -3.9735522 9.134913 -5.698806 -0.22174022 4.385637 8.289371 1.5039518 4.863805 2.210742 -2.661651 -1.091245 0.22697416 -4.4739966 -6.4430566 -2.2805176 -0.0843544 -2.5938568 0.12888953 6.32408 -1.5477568 2.7978508 0.76351494 -2.1491463 0.4889555 3.2317739 -2.9492922 3.5196989 -4.0418234 1.4415767 -2.9858527 -2.9195921 -2.53657 8.455187 9.257902 7.6371417 0.42101756 -3.8973193 -0.60756594 2.3565671 2.41122 -5.75513 4.178004 -0.38086593 14.234853 -5.3362694 -2.6678205 -6.952482 -1.6272581 -0.006161877 -1.2243885 4.2104883 -1.925395 -1.3608762 -6.5065207 2.5934896 -1.0157796 -5.323482 -7.2940183 -2.606583 4.059465 3.6007578 -1.2123069 -4.8084774 -2.6340978 7.434656 -5.93747 -5.292969 -6.2365513 -2.594623 7.7807455 -6.409307 3.4032016 4.7699847 0.81237316 7.744342 2.5166683 -1.334364 -6.3869348 1.1659744 8.809093 -11.430227 10.0143795 11.256898 0.85515976 4.619747 11.519217 -0.9781065 -12.923156 6.850582 8.05897 3.0897634 -0.9280304 -3.2338796 5.2530704 3.2843823 -4.413788 -0.034610823 1.3153275 5.213173 10.010465 -10.14493 -2.8405294 6.0686455 -9.003769 3.076979 8.171675 -6.962197 -9.66454 2.8956573 -3.2799208 -3.911185 5.3533835 3.1058788 5.1009054 -8.143475 -5.342928 -2.4889479 -8.734754 -5.194782 3.1586308 -6.4743633 14.565425 5.037009 -4.5587645 -3.1538005 -1.5108565 -0.7086436 9.392239 -0.12808347 3.642479 -6.197497 5.277511 2.8067925 -11.985573 -1.9418951 10.855879 2.04576 -5.417556 0.02987763 8.204151 1.3537045 -5.1055307 4.790355 -1.777219 4.4750385 11.068591 -0.4502457 0.55970484 -4.828336 -4.0206957 -3.3188424 2.585396 2.7233293 0.5645516 2.6876986 2.8143046 -9.108991 1.2005781 3.2955031 1.6551381 3.3701189 1.6921892 -0.9126342 4.872126 5.664469 -2.026331 5.141307 3.3104148 1.4171665 7.0046606 3.71278 -3.454539 0.8123691 -3.8428729 -2.190909 5.4504623 -10.563672 -10.096816 -4.345982 -9.602165 -0.021417892 5.8261485 -1.4738954 -1.9302738 -0.26971725 1.021043 8.454164 0.12866616 -4.7160397 0.81733716 3.441996 -0.9903703 2.0346513 1.5996544 -0.51848066 0.21083307 -4.177718 -3.1778831 1.1378689 -2.1141295 -3.6201105 3.9048204 2.2396762 -7.7208395 2.5376923 5.821295 6.881528 7.4992976 0.2650317 -8.359437 0.34276566 6.8529487 -6.4760466 0.8529928 -7.5517516 -0.7852748 -2.8002203 -6.484064 3.4766078 -7.1270742 -1.3504117 -2.0648398 0.8970687 3.829513 5.1093464 0.72595793 -2.917735 0.020531759 7.227969 16.531906 -7.0161667 0.098891795 2.9315207 -1.4011154 -2.3505166 -11.5203 -7.0494905 -6.3271503 8.377666 5.7297645 -2.838161 3.2181358 -2.1459486 6.3034534 -0.45852417 4.74697 -0.3455951 12.632731 -4.839153 2.071184 -10.510839 1.7407172 2.0648324 1.268436 6.4289255	Pimavanserin is a member of the class of ureas in which three of the four hydrogens are replaced by 4-fluorobenzyl, 1-methylpiperidin-4-yl, and 4-(isopropyloxy)benzyl groups. An atypical antipsychotic that is used (in the form of its tartrate salt) for treatment of hallucinations and delusions associated with Parkinson's disease. It has a role as an antipsychotic agent, a 5-hydroxytryptamine 2A receptor inverse agonist and a serotonergic antagonist. It is a member of ureas, a member of piperidines, a member of monofluorobenzenes, an aromatic ether and a tertiary amino compound. It is a conjugate base of a pimavanserin(1+).
10462221	-0.20601343 1.2007252 -0.85808027 -0.87340367 -1.5798495 -1.7478846 0.30229193 0.99801946 -0.73236054 1.713301 -0.039777108 -1.6383579 0.6386124 0.21171343 0.19888239 -0.4194742 1.9222586 -1.0487279 -2.356032 1.8167195 -1.1489888 -2.5434332 -1.5752815 -3.0260403 -1.3333632 -0.15988685 0.44928032 2.0496037 -0.3363533 -2.114489 -0.98152053 -0.5103231 0.6137219 1.9962898 1.265159 1.7213221 -0.7538059 2.4761114 0.82654035 1.9776188 -1.6891005 0.64394313 0.96015126 0.19131418 -1.5135574 0.21438712 0.2537238 -0.2955019 -0.5541439 1.3073868 1.8387362 0.16723749 0.993011 1.992888 1.52719 0.7451116 -0.07764629 0.79949474 0.71507514 -0.68709064 0.41591966 -1.8053776 0.087727636 2.493038 -1.1187795 1.5126089 0.8708623 -0.015923023 1.6525536 0.19330959 1.7617841 1.9119745 -1.4454688 -0.29084903 -0.68284005 -1.2262259 -2.6313922 1.0660356 0.51361907 1.2595434 -1.6496322 -1.6398435 -0.58994824 1.8115059 1.3303207 -1.2621349 -1.5208019 0.8410094 1.3944296 -0.15674645 -0.44407278 0.7199545 1.0044203 1.7802415 -0.06086026 -0.2273987 0.66799754 -2.2031593 -0.74890125 -0.04724725 1.4638327 -0.92082316 -2.4113226 -1.4188566 -1.106225 -0.1759283 -2.002755 0.07057751 0.25051412 1.6125009 -0.088396676 -0.3729741 -1.771767 -0.06151408 -0.6662318 -0.6909041 0.43582487 0.8055133 0.48199975 1.8499732 0.41073194 0.11338878 -0.82372695 -1.2099421 -0.107893586 -1.2050818 1.3821975 1.8107814 -1.4029968 0.07256697 0.80141777 -0.39341688 -2.6994028 1.2799499 2.2602603 0.53354746 -0.077517465 0.27129996 5.0401845 0.26842284 -1.1519241 0.0699643 -0.28609592 2.0546806 2.832806 -3.7337186 -1.4507225 1.4153471 -1.524214 1.2689142 -0.015493453 -0.614982 -2.3540106 1.1280311 0.9070615 0.66481876 2.4464948 2.5075119 2.5622082 -0.7579342 -2.6834867 0.99444604 -0.055575974 -1.5046725 -0.8270651 -1.8145736 3.392973 2.0315561 -1.440626 1.1118647 -0.14435658 0.6770754 1.4057987 0.5431648 0.19155084 0.07236181 3.5382252 1.7278041 -0.53518504 -0.7690327 1.8552442 -1.1762066 -2.0560348 0.07407665 2.395704 0.6884517 -3.2883394 -0.13356425 0.85427153 1.045063 2.7194457 2.2557034 0.94144875 -0.6825451 -0.95722 0.37056214 2.9735618 1.1299374 1.3174665 -0.48650563 -2.5156984 -0.31316283 0.99791926 1.8073525 -1.6589538 -1.4530475 1.5366099 -0.47890833 0.9677943 1.35863 0.20865619 1.2628235 0.10714993 -1.8172642 2.8491673 -0.41070357 -2.1528218 -1.7711517 3.0373228 0.46262336 -0.11012025 2.4926429 -1.8130677 2.5925903 -3.4819512 0.54687154 -1.2816875 2.5142324 -1.556771 0.7665024 0.44070825 0.72221935 -0.6547072 -1.0767112 0.18456583 0.27031478 1.3154265 0.14161812 -2.1840098 -0.8681942 0.5196084 0.055380374 -0.88496536 0.06437507 0.02690544 -1.6765277 -0.22721025 -0.5136243 -1.7125862 -0.7109946 2.3857522 0.9693417 -1.0514264 0.44427845 0.48340446 -0.16915882 2.1965103 -1.4672192 -0.13850161 -1.2103738 -0.12892692 -2.0763247 -0.598244 -1.4052999 -1.4581113 0.39589003 1.6214427 -1.0908768 0.75642085 -1.2527195 -2.20003 1.0971725 1.4725388 1.954205 0.52046186 -0.23643398 -1.3370029 -0.21100147 -0.79072773 -1.1184669 -2.450807 0.3276349 0.7853035 -0.25408685 0.32106233 -1.5670464 -0.0074848086 -0.55630803 1.3143724 0.03440862 2.9963062 -1.4680429 1.8545382 -0.50747025 -0.4728008 -2.1639597 0.79214543 -0.44104552 2.0901916 2.1213796	3-hydroxy-3-butenoic acid is a 3-hydroxymonocarboxylic acid that is the 3-hydroxy derivative of 3-butenoic acid. It is a 3-hydroxymonocarboxylic acid and an enol. It is a tautomer of an acetoacetic acid.
10376935	3.9916568 3.082201 -1.5366434 -2.7347062 -4.6903834 -1.4855069 -2.961937 -1.1462293 1.5222137 4.0486856 4.5450454 -4.2635765 -0.489244 9.532928 2.3133357 -0.22362387 6.983855 -2.9999392 -5.8639655 4.5392537 -3.328084 -6.8635263 -5.5629864 0.27601817 -5.1249623 1.0964363 -0.3252111 8.435338 0.042481363 -4.6355844 1.6020046 -0.4908471 -1.3928213 5.1888947 7.7064877 0.4537127 -0.16459683 3.2283509 -3.2814755 -0.073733844 -3.6860502 2.5567305 7.696384 -2.3845284 -1.2997929 -1.5632896 2.5759559 -1.1522889 -1.1180305 3.0994434 4.833439 -3.8200526 2.5307038 0.104136154 1.8397143 5.536971 -0.030950531 4.1544285 -1.330388 -0.7223879 4.6157346 -5.326336 -1.8175002 8.652125 -3.285146 -2.0568006 1.2233418 3.664312 -0.8403013 -2.3367717 -2.9912457 2.3845992 -5.413853 -2.479702 2.4109492 -1.6906842 -1.2662468 6.19869 3.6543248 4.6264577 -1.3949683 -0.069901414 0.047799677 6.2672114 1.5628163 -4.38794 2.718053 -3.9192064 8.556961 -3.255355 0.77989304 -1.1541622 -2.2048857 0.92708683 -1.2115145 5.0354695 0.11072596 3.189186 -4.88605 -0.62656903 1.2965883 -7.0445714 -4.4581738 0.9177092 4.2639556 1.8242437 -3.0398088 -4.3393655 -2.8206785 4.2179813 -3.7757223 1.9626145 1.507998 -0.76094955 4.7246466 -2.9409194 0.5052601 -0.2746517 3.618812 5.1486526 0.99892247 2.2428174 -1.7505465 0.34890857 4.782308 -7.2684116 5.2015452 2.8518686 -2.1562448 5.069225 2.5535278 1.086293 -8.432803 1.2005346 6.3951955 2.5525506 1.8310893 1.9704188 6.7796493 5.3772163 -3.7082996 0.090748504 -1.7658515 1.5448843 1.1068931 -5.4574027 -4.9473023 2.647962 -3.0673318 0.016148105 -3.3996444 -1.8864391 -6.421482 3.0359235 2.6154587 -1.5197229 2.2394156 3.503818 3.020899 -3.523499 -2.6188638 0.29039073 -3.6573625 -2.235804 -5.6209545 -0.41654518 5.561588 1.9437362 -3.6286297 -2.489339 -0.21605021 3.933595 0.8087411 0.7338954 -2.0833209 -1.6944774 -0.78841347 5.0614796 -1.3405166 0.5500237 -0.99724114 2.6017244 -3.5920122 0.6103083 2.7246366 -0.5822929 -4.6312866 2.8478293 0.051444884 2.5340478 4.763839 3.3703341 1.6367128 -4.4920926 2.855938 -0.1171563 3.1918988 -0.8880096 2.0724494 2.5698752 3.2356935 1.0065677 3.0220747 4.9423575 1.4009355 2.1418257 3.4514964 -1.6914499 2.5917878 4.3275485 1.6071737 -0.47955498 -3.9144177 -2.2034872 1.3857257 1.803386 -0.109320834 0.53625816 0.22601113 0.87619793 2.6466925 -4.1276 -2.1710498 -0.28306586 -1.497255 -4.498428 -0.9879342 0.897227 0.6598937 2.9704983 1.3027339 1.6597886 2.5303175 -2.9460363 2.5324123 1.0064051 1.2548503 0.65157855 -0.41084716 -5.4859457 -3.3880184 0.076091744 -2.540756 1.5131558 -3.2811794 -1.3395454 -0.6293231 2.5052843 -2.6017148 -4.084745 0.4079346 1.5900064 0.3129885 1.6828778 0.36097813 4.242596 2.7352126 -1.3634727 1.4213055 0.52518994 -5.6801558 1.5125488 -4.6226397 0.43912894 -3.3237276 -2.4639475 2.281538 -0.94189155 2.3916006 -1.0201594 0.65442884 -1.4839718 -2.9807084 5.585058 3.8277729 -3.1124432 0.69304943 2.4068768 -1.230968 -4.062593 -6.651193 -1.1814737 -1.555527 2.5447378 1.490508 -4.396759 -6.9178114 0.49257964 4.3085165 2.714229 2.510272 -1.4579061 8.8891325 -0.22907399 -3.6331475 -8.7277775 0.7605091 -1.3738964 0.25586835 4.0423183	CAF-603 is a sesquiterpenoid that is 1,2,3,3a,4,5,8,8a-octahydroazulene substituted by hydroxy groups, isopropyl and methyl groups at positions 1, 2, 1, 3a and 6 respectively. It is isolated from the culture broth of Gliocladium virens and exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a sesquiterpenoid, a carbobicyclic compound, a secondary alcohol and a tertiary alcohol.
3034382	-1.142591 4.1113973 -4.0817194 -3.2084188 -3.3724806 -2.2854068 -4.32257 2.5299084 0.7398442 0.11519548 2.8796906 -6.601517 1.9098427 7.8874245 1.9470983 -2.2244656 2.9305155 0.59168243 -8.143151 2.3110297 -2.9833083 -4.874143 -0.018321462 -3.392473 -2.3725157 -1.416514 -1.239079 5.481829 -3.0964837 -6.7808394 0.7418103 -1.4094638 0.88534856 6.585848 3.3323293 5.417299 0.71028584 1.178021 -2.300912 0.6215003 -0.8495103 2.1517344 1.8396678 -7.486222 -3.3229058 -2.2818425 4.85638 0.4211978 -0.12863944 3.2174482 6.426846 -2.2450619 2.3169804 4.4294624 -1.5436423 0.25513428 0.055343963 -3.264392 -1.9466242 -0.37858108 0.19801591 -3.2250211 -0.9722821 4.644552 -5.1432004 0.30523854 2.7040133 5.560886 -1.9766768 1.7868251 -1.0505238 2.5343637 -4.7694907 -3.8665257 -1.4174784 -1.1854554 -3.7265646 5.2546825 6.922397 9.447683 2.7356148 -1.1090558 1.3614843 4.7069488 -0.6193741 -1.0267618 1.0920813 -1.3926259 6.281955 -2.9035246 -3.7975993 -3.1997406 -1.3837467 0.5112111 0.77079916 4.9958024 2.2267294 2.3506136 -5.327932 0.19117227 -3.0218692 -6.828174 -3.9575205 -0.872518 3.8268845 -0.45713204 0.22545825 -4.1711392 -2.0946567 2.8881876 -1.3938406 -3.1457667 -4.2468677 -2.9460466 4.1120644 -1.1047161 3.3830912 0.14825258 1.6369009 6.406783 2.2569804 -1.3931143 -4.8498096 -0.71620524 5.7424593 -5.2682476 7.858503 2.8959012 1.6902434 1.974981 5.3334317 -0.38485104 -7.560755 0.53064895 6.801796 2.7733457 -0.9569458 -0.5593103 5.8895955 7.742596 -3.1443245 -1.5108134 -5.150517 1.0490361 5.2037997 -6.9692187 -4.337048 1.7212362 -4.809117 0.2414993 2.161201 -2.588005 -12.983312 2.8950803 1.8417048 -4.11974 4.7430086 2.2236805 1.1717995 -7.178278 0.2979782 -0.24694565 -4.546412 -1.2859292 1.3746294 -3.1314824 7.3171206 3.671497 -3.5199716 -3.4827075 -0.30041686 1.3457307 3.68266 -0.60903364 -0.052096277 -4.3216863 3.0172198 4.349366 -2.0990179 0.8354889 3.7026007 -1.83061 -3.524943 -1.0167843 3.5953777 -1.3680345 -6.9698343 7.176167 0.043787908 1.6097399 7.0240865 2.2438903 -1.2497597 -3.9944718 -1.708257 -4.120138 3.1587546 -1.4754362 0.09301476 -0.09145511 0.09983672 -3.594531 0.9038146 5.550187 -3.0638437 2.9277916 4.060881 -4.030939 5.890127 3.1410902 0.976932 5.6618476 1.2287945 1.6713289 5.6743855 0.84692407 -1.1980844 4.087428 0.71280813 -0.52559304 2.3604176 -8.726265 -6.7824745 -1.9438913 -7.486774 -1.3372688 4.3259773 -1.4212233 1.4982406 -2.530876 1.9893107 8.510331 0.29989848 -4.5122476 1.7236376 -0.080301665 1.2955692 0.88437456 2.7066326 -2.2453308 -0.36419597 -1.8101264 -3.6127343 1.8711771 -1.0236439 -4.8661375 3.4047632 2.644169 -3.9194164 -1.3606533 4.2183313 2.7007718 1.6727346 -1.8634923 -3.2089732 1.3893276 2.798134 -1.9394948 2.6871257 -4.6991644 -1.196852 -1.8906139 -6.52333 3.6847994 -4.754817 0.014317408 1.2184759 0.54900366 0.90426874 1.5872854 3.1265545 -1.9083467 -0.10686469 8.580994 7.07657 -4.5373383 4.3010445 5.5636964 -1.3471147 -3.381906 -6.0986323 -3.6082115 -1.8584137 6.0186114 4.1577215 -2.721386 -1.9343863 0.8975764 4.305945 -0.572609 3.8122585 0.7703941 7.391081 -3.6317248 -2.043405 -7.00013 1.3175166 0.2974688 0.5468898 4.7342143	Rac-6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluic acid is a racemate comprising equimolar amounts of the R- and S- enantiomers of 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluic acid. It is the minor component of the herbicide imazamethabenz. It contains a 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-p-toluic acid and a 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-p-toluic acid.
129626610	7.216163 5.934112 -2.1129627 -1.6811816 -6.114917 -7.451836 -6.7091165 -1.5406055 5.2079363 10.297084 6.7454324 -3.2103577 -3.1994565 12.312352 2.319703 2.5999 14.926215 -2.7763405 -14.591474 7.972985 -6.7957687 -12.885711 -11.051175 -0.117637545 -13.005447 2.2585711 0.7622559 17.690033 0.8907584 -7.404031 2.6454852 1.6912404 -1.4178414 8.257817 17.180492 -3.5139437 -2.2336187 7.061754 -4.672013 -3.099533 -7.5073285 6.184373 12.681192 -1.786175 -1.2146584 -5.595113 2.4978356 -0.5258875 -1.1690911 9.256129 6.6713395 -9.260496 8.498078 -3.0887718 6.007906 8.035296 -3.200908 9.1355505 -4.4487014 0.8739218 8.453872 -6.266622 -2.995885 17.417559 -6.888104 -3.6605859 3.3265426 5.757927 5.185011 -7.2305775 -8.427783 6.0156355 -9.110852 0.3731319 6.252453 -5.971152 -7.216956 11.7854 4.7180634 6.1474032 -7.5958567 -1.3836457 0.15404485 10.711302 2.0624645 -10.18576 7.355288 -6.695162 15.201634 -6.5105405 4.8400097 -0.93703777 -4.375522 3.7076867 -5.555747 5.918775 -0.65098226 0.5170004 -3.091531 -6.216665 4.049919 -11.95165 -10.941164 0.096840166 11.694385 6.798498 -8.377274 -11.73514 -8.69851 11.689838 -9.241585 3.1401775 8.239327 -1.3893192 12.966015 -10.26571 0.1358345 1.5816875 8.866395 8.583989 2.2006528 4.4558654 -6.0282364 -3.5882041 10.828908 -17.098364 15.859481 4.8746433 -7.120659 11.426409 3.0339742 3.0508623 -15.250227 8.528358 14.053701 2.9828067 7.8054485 3.4888291 10.727524 11.840676 -6.0040665 -0.28977436 0.46483308 5.459263 2.5717893 -4.461085 -8.723253 10.855456 -9.164673 0.7987653 -3.9727077 1.6274793 -9.168181 2.2137136 6.110072 -3.0392957 10.414142 6.194951 10.1484585 -6.8468957 -13.24016 1.1752002 -9.405854 -4.1064525 -13.86797 -3.2617106 16.197302 7.160849 -11.24148 -2.775927 0.84536284 6.7676907 1.5388865 2.4575803 -4.4858284 -3.676331 0.6547814 12.95405 -1.393188 3.7516556 -5.088276 5.8706365 -10.029305 1.1289418 5.703681 -2.6434834 -3.0118856 -2.1814897 3.5855803 2.0623744 10.88988 8.369953 4.6818576 -6.451928 5.9539385 3.5488331 8.377519 -0.36278802 3.652643 6.4753904 6.1079965 2.8780813 7.2678833 10.280499 7.010576 6.51795 3.804183 -0.18285136 1.4308614 8.053729 1.9266382 -3.4070835 -7.463598 -9.0779295 2.594104 6.0409603 3.0330524 -5.2979574 -2.0935524 1.235208 6.1845603 -8.627486 -3.774837 1.1875541 -0.6180964 -9.09868 -7.7257595 0.68078196 1.5783118 8.320907 -0.0785007 -1.7623464 6.3936734 1.5050877 0.8435211 5.1098857 5.8646383 2.7530403 -4.647571 -9.641465 -5.6259594 -2.5285428 -5.8392954 2.794299 -5.307956 -2.4908047 -0.3568523 4.981922 -3.6646044 -8.775125 4.5361176 0.9567667 -3.4626443 4.542567 1.5250893 10.266599 5.7457995 -8.661735 0.25613347 3.543832 -10.006422 3.5812476 -6.1295843 -1.6922781 -8.410362 -5.9495726 0.29471365 -4.0959234 8.862971 -0.41782412 -2.8367515 -3.2351837 -4.184893 6.076348 11.539749 -1.7378479 -2.2862031 -4.534148 -3.9629407 -6.513719 -10.949959 -6.410217 0.7874017 3.061966 -1.0837008 -12.061908 -15.743948 -3.7210116 12.690605 5.0060744 2.2822316 -6.144747 17.746075 -0.23939598 -4.1001973 -15.194902 2.330795 -4.8013945 2.1494844 6.1751013	23-acetoxysoladulcidine is an organic heterohexacyclic compound that is soladulcidine carrying an acetoxy substituent at position 23 It has a role as a mouse metabolite and a rat metabolite. It is an azaspiro compound, an oxaspiro compound, a 3beta-hydroxy steroid, an acetate ester and an organic heterohexacyclic compound.
5017639	0.97084486 2.944608 -1.1099156 -1.8136436 -0.27041107 -2.4936674 -1.421155 1.354748 -1.9999707 1.3555455 0.47642946 -0.13892093 0.40381414 1.131517 0.44141394 -1.6809942 0.025834471 0.4245857 -1.152732 1.7732242 -1.7960484 -1.7518723 -0.68090475 -2.6649513 -0.32615355 -0.04625621 0.015011415 1.4375305 -0.6951046 -2.1049166 -1.477777 -0.7348474 0.7681583 1.4422548 0.19906713 1.976848 0.9014552 0.5711456 -0.86128277 1.76005 -1.7155682 1.1512725 2.0317729 0.2614725 -1.1948603 0.13714772 3.0696063 -2.476275 -1.2543833 -1.476478 3.1232638 0.60778683 2.2149825 1.4526365 -0.40662515 0.08069472 0.027351066 -2.245117 -1.5601358 -0.4188003 0.2920257 -0.95251393 0.15614283 1.1669542 -1.4471117 1.8838872 -0.37884688 0.04617843 -1.0209875 0.60424936 0.8291682 2.794928 -2.2038014 -1.6984156 -2.4037359 -1.312728 -2.8952622 0.26349795 1.8252169 1.9972124 0.69441503 -2.1684575 0.4114021 0.057822328 -0.46900016 -0.17766264 -0.019447446 0.8748019 2.178288 0.68044114 -2.4410975 -1.9168489 -1.3267778 2.0688508 -1.1060021 0.8419361 0.46022666 -0.33724454 -2.1879165 -0.15658672 0.42484155 -3.3264039 -1.6704986 -1.5924577 0.33357543 -0.37121284 -0.987837 -2.1498103 0.32392615 0.63431674 -0.5828326 -2.0268817 -2.8490152 -0.98230463 1.3375151 -0.73390245 2.1908398 0.13330038 -0.7164049 1.9358587 1.9792196 -2.838444 -1.3040878 -0.007646827 2.6599677 -2.6211545 3.084732 1.3997432 0.8938388 0.76523423 2.3991642 0.1587322 -3.411008 1.5147996 2.4557786 0.5557457 -0.30140352 -2.0588048 0.62589705 1.0542053 -1.081008 0.42689398 -0.2365892 1.2211838 3.5321813 -2.52732 -0.16998252 1.3195988 -2.0749052 0.83834374 2.5697062 -2.1588662 -2.503607 -0.017239943 -0.060437456 -1.1393033 1.259038 -0.43948138 0.19580145 -3.0840096 -0.4511881 0.073109865 -2.4333005 -0.8967272 0.4422675 -2.616234 3.8488474 1.2265327 -0.7567232 -0.8944974 -0.58981866 -1.0079789 3.187058 0.8186085 1.5399315 -1.7823635 1.6395527 1.1983174 -1.1264856 -0.65607107 3.6974747 0.39579135 -1.8857712 -1.3561281 0.9080725 -0.54574805 -3.3129377 1.5114739 -0.9228902 -0.028422996 5.0018263 -0.108864695 0.8052069 -0.47915563 -2.7783096 -1.7256131 1.7463243 0.20561865 -1.1234137 -1.0535316 -0.36563984 -3.9224606 1.2575169 2.020272 0.17193843 0.23011063 1.2766812 -0.73516744 2.8717957 1.5748463 0.13833033 1.9643039 0.9130645 1.2423028 2.6693451 0.67924005 -2.037645 -0.06008154 -0.14683957 -1.030755 1.7303796 -1.701691 -2.1855264 -1.3333443 -3.170553 -0.42875946 2.287891 -0.2515119 -0.7264242 -1.5084178 1.1162108 2.9736607 0.28209388 -0.89926267 -0.025132854 -0.02303794 -1.2288618 -0.8574842 0.96767706 0.073986396 1.2785429 -2.184208 -1.3888724 0.035845883 -0.053989433 -0.996645 1.6970586 1.2102907 -1.3685216 0.9221964 1.643788 2.7433484 0.636775 -0.71531606 -1.8080047 0.34661013 2.218548 -0.5334171 1.0662551 -2.841256 -0.22378461 -0.9979191 -2.0320065 0.58877283 -1.457207 -0.6821962 -0.7920109 1.5368305 0.8099785 1.5137388 0.1285592 0.8343351 2.7820754 3.8205967 2.6707385 -2.4305596 1.799173 1.5060059 -1.9313085 -0.40301836 -2.1709092 -1.4774357 -1.4568006 1.4468803 0.63998675 -0.84490144 2.4238358 -0.19815637 -0.077778876 -0.7876349 2.6058428 0.5768767 1.4601359 -0.7212194 0.23923163 -2.7137585 -0.2642163 1.4016367 1.0741779 0.83131474	Thiophene-2-carboxylate is a monocarboxylic acid anion that is the conjugate base of thiophene-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a thiophene-2-carboxylic acid.
45266819	-6.65612 12.420054 4.695482 -1.0396073 0.40419462 -36.235607 4.9384065 -3.3205037 22.623613 7.4111495 -2.19232 -7.7770047 -20.79537 16.982029 10.887869 -2.2070158 12.105334 -16.660835 -47.009205 20.525122 -12.222036 -30.658829 -19.353228 -6.620479 -17.684055 5.2613673 2.1142907 11.865812 4.6607 -11.803754 5.3212357 -2.846677 4.0276713 16.3606 34.21171 -1.3005431 -9.529848 18.779799 1.761366 -0.3324012 -20.78581 7.597823 -4.7107515 0.2514978 -4.649734 -2.5916362 -2.5964062 11.078896 0.22061506 40.0581 12.723379 -6.2054324 19.39385 -0.6625956 30.562023 2.712278 -8.991814 19.57216 -7.4648566 -1.1841434 7.6851716 -12.917646 1.2360796 11.087345 -11.666628 0.014684886 8.260376 10.005259 -0.9520477 -15.616922 0.08825754 7.295366 -22.516846 9.306305 0.6035005 -13.43616 -33.704895 21.182625 -0.060804337 6.7158494 -21.314398 -11.75232 -9.228723 6.6831536 10.520966 -5.2554517 15.317505 1.6936854 13.640198 -6.85491 -4.625083 -0.4997598 -1.5046974 5.5670595 -4.663119 -7.7134185 14.629837 5.9997354 4.1236124 -8.533075 18.906147 -5.033006 -24.087975 0.009888746 20.485163 9.207332 -3.0338495 0.34472507 0.7744486 9.028356 -15.325424 12.3767395 7.3311124 -3.1791332 26.984613 -18.592909 -5.642993 10.491772 19.401255 13.093295 16.47578 6.802026 -18.415863 -7.5243034 11.783054 -37.96586 32.31199 13.47827 -26.14 14.497162 -1.1885748 6.2421174 -24.736574 31.72126 39.752014 8.781495 8.831903 -7.4113855 26.74836 27.058012 -15.170542 -1.2438 4.8342633 5.9162703 37.68601 -10.539655 -14.699298 29.134583 -24.728693 2.8730586 15.306781 8.164365 -17.153751 8.426211 -1.2755419 8.41869 34.061897 15.895225 35.051773 -10.58777 -33.39275 4.440478 -14.428166 0.6278734 9.68132 -3.6327548 51.16645 15.939757 -21.244686 -1.8922297 16.73816 23.451614 12.027808 -1.1926632 -6.3603973 0.87370765 19.733385 22.3247 -5.6534634 -3.402861 -21.705215 3.655572 -18.91387 -0.41677967 0.104495384 -9.069942 3.3557487 -13.257835 6.297952 -1.8664577 11.148084 10.403169 5.745842 12.677461 4.363204 10.36408 2.978027 1.0308534 4.497867 4.193898 2.8110635 -1.815522 10.555844 26.380177 9.392834 -0.18453579 -5.365082 2.311695 -0.6781765 13.769044 3.853002 -5.8720417 -14.544731 -7.802146 -10.591557 15.66724 -0.7622769 1.6272725 5.688716 -10.793968 -4.1210346 -3.2278006 0.59033805 16.398573 -7.391287 -18.491241 -18.268679 5.051121 9.742085 7.761233 0.6146959 4.9818525 6.0070825 2.8266215 -5.7615495 2.027724 19.167068 -1.9630902 -25.797972 -12.524125 -7.3540125 -2.0894403 -3.152117 -3.5419652 16.015804 5.293325 4.6979203 -13.30973 -3.9864554 -8.258154 7.0055947 5.9730654 -12.837024 14.200053 12.105187 16.571018 0.6916924 -26.259886 -10.657677 10.357516 -16.016867 -7.9982605 2.4606693 -2.5647988 3.3009498 -5.203915 12.427499 9.370117 19.012436 -2.28966 2.137745 -2.792549 1.88323 1.0966309 26.79703 23.056894 -3.8509164 -11.56006 12.67295 12.227602 -1.1775849 -6.4663887 5.25586 3.3393633 16.372324 -15.736859 -12.389177 -9.4741125 23.185593 6.6686444 6.260896 -12.120604 31.60279 -4.883267 5.3832498 -27.39502 -4.9678373 -8.774976 13.09673 5.7153773	Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap is a pentasaccharide consisting of four rhamnose residues (one at the reducing end) and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope.
88366	-1.6573577 1.2294661 -2.07764 -1.6746242 1.5919821 -3.239106 -3.7285585 0.09703787 -0.27608132 -1.6878442 4.17949 -3.4226236 -0.3161223 3.432664 2.7381537 1.5599014 2.322278 -0.3731048 -7.427136 2.7051558 -2.7879364 -4.0305414 2.006351 -2.7198489 1.3506619 0.14253056 -0.77771366 3.7299619 0.19201055 -1.2511275 -1.4457207 -2.280755 4.179699 3.5768423 -0.65057635 3.3676732 0.930601 0.61605775 0.90824467 -1.3982785 -2.0911787 -1.5091643 0.18999799 -4.6277704 0.43453258 -1.1820538 4.2380347 -3.892744 0.6584656 3.691675 2.2054446 0.80748504 3.8290129 1.9787095 0.43806297 3.7545567 -4.5843973 -1.3255025 -2.8332467 -0.977115 -0.9014093 -0.22437894 0.64431417 1.8322378 -0.6522137 -0.39305887 1.4650073 2.722426 -1.9276738 2.9561484 2.3591633 2.1956244 0.46818352 -0.8544179 -1.6633977 -2.0968523 -1.0525097 4.0587773 5.537968 3.734433 1.5012872 -2.3397863 -1.0887666 -1.0674828 -0.029883392 -0.7757546 -0.7552712 -0.050670035 5.2947893 -0.38670215 -0.14278498 -3.3202255 -0.19195318 1.3547678 0.52616274 2.0752332 -1.3799801 2.1121464 -4.2309837 0.4463086 2.2105258 -2.884947 -4.870839 -1.5479666 2.385138 0.4771347 -0.89584196 -0.49361396 0.82028365 -1.010182 -1.7728326 -2.8060217 -0.7076395 -1.1916927 2.3386216 -2.1844895 1.0330837 -0.12341197 -0.7868866 2.7045548 2.1549034 -2.5366952 -2.977819 -1.6418102 2.9400718 -1.5956601 1.7549045 1.5330449 -1.2392025 0.2819198 0.50532734 -0.9203502 -4.707039 1.663422 4.803557 3.0849059 -0.316316 -1.6266547 2.5708375 2.422935 -0.4601898 -0.8827418 -0.75673664 0.54608774 3.7194018 -5.3065915 -1.8023719 1.2848482 -3.9699993 -0.2609434 3.8640537 -1.298508 -5.8209066 0.8824276 0.0054621547 1.3239342 4.6038675 -0.5123463 -2.6213336 -3.4110746 -0.13032109 -0.4767326 -1.9752208 -1.3364589 2.36993 -2.9851217 7.1917534 2.2558513 -1.7441089 -2.5560384 -1.7839793 0.56886923 4.4847565 -2.1784725 1.7389057 -1.9392332 1.4786124 -1.9099207 -2.1435564 1.4965324 1.8182302 0.29038686 -3.932723 -2.1282625 3.486205 -0.29749012 -3.6846466 1.9320279 -0.8937847 0.830132 4.2156663 0.57119906 -0.059961617 -0.20150554 -3.9509788 -1.0115291 2.2501762 -3.027744 -1.4505682 -1.8369114 2.501931 -4.920417 2.9071152 0.84406877 -0.46116012 -0.7867112 -1.6744058 -0.79249066 2.1672838 -0.23784804 -2.6512156 4.1401744 1.2669824 -0.17397884 2.408876 -0.48552126 -1.373982 0.21081759 -1.9891007 -0.8024941 2.5855634 -4.857696 -2.4746592 -0.74888384 -1.5262294 -0.85333884 2.6074083 -4.6677685 1.0619867 -2.7785378 3.530361 4.200044 1.8100203 0.3578863 -1.8976359 0.8384909 -0.21595465 0.7940613 -0.8481518 1.0150137 -0.19625609 -3.612126 -1.0089221 2.146411 -0.46238562 -0.58183926 2.4926 0.39026502 -1.9879438 0.034140315 0.2894479 3.0848768 1.1093098 -0.7430256 -2.7368379 -2.0772421 1.9808189 -1.2089462 1.0619026 -2.5444422 0.30056822 -1.1841507 -1.938529 2.7797863 -4.128052 -1.0172875 -0.6103359 0.7027351 0.80463415 2.4076705 2.0846164 -2.5563207 0.2636176 5.5746675 5.1398525 -2.9728742 1.7427361 3.5274565 -0.980683 -0.30289498 -5.230066 -3.163102 -2.4336078 2.7454607 2.2464156 -0.5980849 2.217408 -0.8431042 2.2348487 -0.7629343 0.7509409 1.9493401 1.5399405 -2.484017 2.5461435 -0.83868337 1.8925157 0.98467994 0.4501745 0.48171404	2,6-dichlorohydroquinone is a dichlorohydroquinone that is hydroquinone substituted by chloro groups at positions 2 and 6. It is a conjugate acid of a 2,6-dichloro-4-hydroxyphenolate.
135413551	-1.5120643 4.9467974 -0.6278345 -1.2329931 0.4098001 -8.50864 -1.7539301 1.3861706 3.8490446 1.9233016 1.1885353 -5.4103804 -2.1930137 5.041973 1.897084 -2.0008526 3.8275406 -2.7129023 -13.756548 5.0450625 -2.3043704 -6.376266 -3.905293 -3.6178372 -3.196453 0.10444096 0.9305694 3.2989244 -0.29624948 -3.192289 1.007488 -0.50928026 3.446796 5.793745 7.040635 1.1762376 -1.1853273 3.8937278 2.1617212 -0.36492842 -4.5952325 1.4573827 -2.171133 -2.3581526 -2.4132936 -0.39366594 1.2743917 1.3186247 0.07875362 8.548048 3.8305414 -1.6384616 4.0883503 2.211195 4.4319177 0.49455702 -2.9985282 0.43863535 -3.5194116 -1.7589318 0.21982662 -2.7884398 0.6821449 2.8093238 -3.5201735 -0.0044946373 2.0895631 4.126104 -1.9698907 -0.6634197 2.142296 2.7145233 -4.6961727 -0.3630414 -1.0075336 -2.557167 -6.8773494 5.7069473 2.7220972 4.651454 -2.6006734 -4.768288 -2.3832617 2.2859678 1.2890716 -0.3858252 3.385254 0.5597428 4.1475625 -2.6455915 -2.3805535 -0.92570055 -0.4278949 1.0686392 -0.8611825 -0.5524828 2.4141207 0.88440293 -1.5334288 -1.1749971 4.0834713 -2.8740575 -8.089962 -1.2931 5.729649 1.0311205 1.5360193 0.87780184 0.051478714 0.41073734 -2.3287091 1.2092019 0.6785238 -1.8207167 8.410492 -5.4533844 0.35916546 1.069552 4.3853326 5.680352 4.108386 0.030474216 -7.6747675 -1.9874369 3.3431935 -7.566846 8.376138 3.2120156 -4.095751 3.9937036 2.424856 1.2810185 -7.3608813 5.9744563 12.086363 2.619105 2.2542243 -1.9806157 8.246492 8.4820385 -2.4534593 -2.1269863 1.172068 4.0274925 9.563625 -3.5377138 -4.361645 6.9134655 -8.297471 1.1529349 5.737459 1.972667 -9.706912 1.5285683 -0.92754495 0.815609 9.783489 3.7327955 5.629973 -5.2409225 -6.922177 0.6453031 -3.9252293 -1.319014 4.330792 -4.3661175 13.7479315 4.2332373 -3.3682482 -1.9587927 -0.13923219 2.8876567 6.308034 -2.786293 0.39787418 -0.14212084 4.2833786 4.233904 -0.36313996 1.3241913 -1.9463179 -1.7294552 -5.0287 -1.5451603 2.9221723 -4.060206 -0.43447915 -2.1228368 1.3959229 -0.4513289 6.419072 2.540454 -0.15556417 1.7040293 -3.3666906 3.2843843 1.8552858 -1.1715817 0.6762069 0.017415956 1.441483 -3.8229809 2.3794694 5.9949684 1.2264321 0.10854331 -0.04901603 -0.11960484 2.6815338 4.433245 0.94307935 3.0891256 -1.3054041 -1.1008388 1.4966946 3.6597703 0.08135489 2.12628 1.1684836 -2.1390998 -0.0026052576 -5.284726 -2.2510314 3.423531 -4.320813 -3.905064 -1.6059711 -3.373249 1.7343181 -0.7911397 -0.035123467 2.2530231 0.45108122 0.7811523 -1.7852876 1.4323864 4.297945 -0.057800934 -2.424755 -2.561955 0.031292737 -3.4967132 -3.837191 -0.10574457 3.3085778 -1.0222533 1.8838334 -0.82670087 -0.34396797 -0.35314208 3.9461951 1.7634041 -1.8304269 3.010223 1.6774611 4.243782 1.6522934 -8.992454 -1.3582122 -1.051593 -2.9249744 -4.6406984 -1.3422378 1.0372164 -2.3681693 -0.49571484 2.5199726 3.2239494 3.8349392 0.98873574 0.45232928 0.3979971 1.7413001 3.6679864 7.1309357 3.395571 2.1438468 -0.33827293 1.8042812 0.96715736 -2.673305 -3.6915512 -0.8956022 0.6406566 4.658839 -5.8446484 -1.6077791 -2.1289272 5.678507 -0.4640525 1.9011372 -2.323925 7.984083 -0.6145368 2.2260566 -6.8671613 1.6241742 -0.7429103 3.3531272 3.2759657	Pirazofurin is a C-glycosyl compound that is 4-hydroxy-1H-pyrazole-5-carboxamide in which the hydrogen at position 3 has been replaced by a beta-D-ribofuranosyl group. It has a role as an antineoplastic agent, an antimetabolite, an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor and an antimicrobial agent. It is a C-glycosyl compound and a member of pyrazoles. It derives from a beta-D-ribose.
46878521	1.2361867 3.1757784 0.3677637 -1.3945227 -2.6250443 -7.0405183 -4.261243 1.0267535 0.84279644 4.778227 2.3202536 -2.2902539 0.81406593 3.917687 3.2580276 -0.8659005 2.3601308 -0.9511529 -6.1163754 4.059154 -3.608959 -6.3641076 -2.420195 -3.9440715 -2.85017 1.6447732 2.193863 5.264034 -1.1831391 -3.364699 -1.9142876 -2.288831 1.4717826 3.008917 5.4820743 1.8645625 1.1643639 3.1884282 0.05152672 2.9423907 -2.212638 0.54946625 2.7906208 -0.7879529 0.5611521 -0.14446056 1.1491284 -2.0645971 -2.3464146 2.645465 5.3819795 -1.3346889 3.6900396 0.27485353 3.12806 1.0501192 -2.2071762 0.8162705 -0.7766006 -0.07764569 2.5637891 -2.570724 -2.1853237 2.3620691 -1.5194064 0.44059366 0.31839335 3.999278 0.24204648 -4.082675 2.5206504 2.9842021 -4.805478 -0.7644579 -1.4760679 -2.771662 -4.276399 3.4346461 1.6412172 3.7003894 -1.5109385 -2.535214 0.6010374 1.0287793 1.0992059 -2.2012196 -0.62249863 -0.20408808 2.6367183 -1.1537168 0.051705696 0.08104977 1.4445107 1.3273076 -1.4251657 -0.7742657 0.75752586 -0.26800442 -4.006055 -1.6127629 1.8983052 -2.1803594 -4.609922 -0.93392646 2.8225272 0.14976774 0.5797199 -2.0202186 0.5552468 -0.15599367 -1.3944912 -0.3164457 -2.0095944 -1.5738113 4.997664 -1.950349 0.31128085 1.4251062 3.8386302 2.880019 4.609565 -2.361378 -1.7482274 -2.5355084 2.803921 -5.567329 5.155305 3.1609814 -3.7992737 1.938682 2.3547397 1.3612344 -4.474197 1.7379662 5.750492 3.023392 1.4931475 -1.8051051 4.0110526 4.6663795 0.081488915 0.5681463 -0.20577882 1.9241238 5.1942515 -4.733122 -1.9528576 2.3143141 -1.790062 0.33600456 2.2038684 -1.7598554 -5.5034 0.37424797 0.39897105 0.7715745 3.5840907 1.4015391 3.258732 -1.6824224 -4.4137964 2.2745593 0.032029286 -1.1712346 2.499684 -2.0112746 4.874583 3.0338352 -4.655091 -1.1491443 0.38904002 3.8152924 1.938963 1.0071377 1.0065229 -0.30016825 1.8208307 2.014632 0.8100405 0.8811841 1.7174286 -0.68438977 -4.6734385 -1.9521258 0.9871872 -3.357444 -5.040121 0.17468515 -0.7194536 0.80382735 4.131681 2.3936038 0.8420275 1.3933666 -0.6621189 2.2484045 4.389162 -0.9034923 1.048038 0.8699124 -0.7447619 -3.0021515 1.7994522 3.7409866 -0.13681188 -0.3195541 2.225664 -2.6992521 3.5591614 1.548972 -0.08989255 2.303994 0.34561878 -1.6400232 1.0377436 -0.3046481 -2.1609862 -1.5380667 1.1139528 -3.484771 0.27965912 -0.8986067 -2.910427 2.121636 -2.2841542 -1.9209394 -1.1945704 0.5671021 0.6888666 -0.557178 1.8106564 3.5058293 1.9437755 -1.8929414 -0.7538592 -1.5029335 2.9231417 -1.9338917 -2.6666336 -2.6478944 -2.2799404 -1.319035 -2.07453 0.019041628 1.4053124 -0.5640978 -1.2273228 0.31640872 -2.5547357 -2.4658632 2.0548973 2.4404528 -2.0353389 2.2245233 1.5739466 0.7325213 3.470137 -3.1921017 -0.23688236 -0.48592156 -1.8568696 -1.68111 -2.5691373 -1.2582464 -3.2171206 0.032884404 2.996237 -0.43470913 0.414345 0.5093701 0.34652376 0.3547707 0.44021145 3.2055109 1.1466206 0.99414134 2.0503736 1.451908 0.52221864 0.15770577 -3.2327473 0.63524175 -0.3011219 1.0820528 1.769542 -2.1537802 -0.6918775 -0.74775326 1.171763 2.6748545 0.23813468 -0.31555918 3.4698863 -0.42731124 -0.7788698 -3.9809766 1.7983122 -1.0905101 1.9303226 2.3025453	3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate is the conjugate base of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3. It is a conjugate base of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid.
11672491	0.34861538 18.409916 -6.898226 -14.742141 2.9885702 -18.613884 -18.988949 10.784401 -17.440866 8.517747 16.444538 -22.23942 -0.5242754 16.981512 2.569141 -5.943975 7.192205 -0.17390576 -24.567545 15.847637 -24.281494 -6.589566 -10.93987 -25.8494 -5.392036 0.8621176 3.919774 25.298111 -8.2663555 -14.368382 2.2782502 -3.0249941 0.27750766 15.684746 5.620379 12.123422 7.582864 12.170297 -6.523436 3.3571544 -13.474932 3.8149862 7.573138 -9.688048 -13.664245 -6.6673064 18.560349 -10.301233 -2.678249 11.444414 19.506989 4.5632935 9.368433 6.19145 -2.4656715 -1.256207 0.7503363 -6.997271 -12.466118 -5.4890304 -0.5623386 -8.227044 2.1903028 16.060308 -5.575629 7.0581264 4.431827 -3.238183 0.67710847 7.472074 -3.8413777 10.250306 -10.235386 2.736627 -7.743441 -7.35177 -7.6921463 17.129513 18.756615 18.04343 -1.9336407 -10.544732 -1.4475244 6.658815 5.973246 -15.124794 7.5456214 1.9671137 31.422165 -10.090249 -5.5406733 -15.705727 -3.5592914 2.7901402 -2.307658 10.930839 -3.2488587 -3.5198295 -15.85286 5.05167 0.10983269 -11.116758 -17.416426 -8.372749 8.290022 5.3950233 -6.085433 -7.3816805 -6.164158 15.55386 -12.478893 -13.328918 -13.941154 -5.2357783 16.093336 -13.651919 6.402092 12.11404 3.0178046 17.529224 5.2777247 -1.7801797 -15.742866 0.7087217 17.981651 -23.911755 23.476013 27.13528 -0.32476878 9.004441 25.235664 -0.11718902 -29.261658 15.232249 20.061167 5.9143605 -2.801709 -6.7714224 16.825148 6.1732583 -10.145033 0.050539277 2.300806 13.142029 25.225521 -25.700558 -7.4522667 13.651581 -17.874954 6.883272 16.651901 -14.437921 -23.12814 6.504023 -4.822196 -6.186352 15.140726 8.024178 12.519305 -16.7512 -14.0914345 -4.2487845 -17.532028 -12.306321 6.282628 -14.999847 35.070457 11.015577 -10.672565 -6.090312 -3.7342305 1.1419672 20.857552 -0.47211587 5.8608418 -12.021338 16.827242 9.935513 -26.697247 -7.848057 22.604612 1.9217563 -15.912727 1.6177404 18.275915 3.8573012 -11.849636 9.1069355 -1.3370552 10.1531515 25.143167 2.3895924 3.5713673 -11.611892 -7.972952 -5.4105334 7.55949 6.4099917 0.8737764 3.6684108 3.525293 -16.91057 3.5451603 8.238484 3.9351869 5.915374 4.7514067 -1.2989084 12.5558815 13.011625 -1.4447176 10.00471 6.382089 3.6052408 16.36859 8.379671 -10.367852 0.7256878 -4.240728 -5.2143774 9.689271 -19.518068 -21.650764 -6.0409293 -23.705128 -0.26121524 9.529098 -0.01713945 -6.1834216 1.7182056 3.2031555 19.556757 -1.9256383 -9.472596 2.6896574 5.507201 -1.3861761 3.5839593 0.94770175 -2.6506207 -0.20400733 -8.123077 -6.264934 2.7416496 -1.8851054 -9.246725 6.3493843 3.70484 -17.4123 5.4204493 15.205018 15.347837 13.190546 3.087757 -17.804502 0.26450756 15.752753 -14.450859 2.3019905 -13.376381 -0.97372943 -8.7223215 -13.3794565 5.997196 -15.236305 -2.0237267 -1.0601037 1.2876754 10.158142 6.8938127 2.320371 -5.788659 -0.40655348 16.727365 37.08914 -11.528146 -0.8803936 3.62686 -4.0548425 -5.456286 -24.958633 -13.924413 -11.505439 17.71319 15.078048 -6.7862844 6.1287622 -3.6598473 14.853106 0.059304774 13.552575 -3.13913 28.608816 -13.357268 2.4461508 -24.545454 2.1180608 3.7480965 6.4717984 14.345081	Pimavanserin tartrate is a tartrate salt that is the hemitartrate salt of pimavanserin. An atypical antipsychotic that is used for treatment of hallucinations and delusions associated with Parkinson's disease. It has a role as an antipsychotic agent, a serotonergic antagonist and a 5-hydroxytryptamine 2A receptor inverse agonist. It contains a pimavanserin(1+).
9543105	3.8060446 22.122154 1.8654722 -6.3642 8.128084 -26.165844 -7.160369 14.401803 6.1826015 10.430597 16.275131 -14.628769 -1.7220701 11.652292 7.195523 -5.9711018 8.90364 -1.4907978 -37.03452 17.09408 -21.244574 -18.222599 -17.389042 -16.915785 -14.67756 5.278134 2.7304306 18.37091 -5.9577193 -14.727162 -1.6834593 -0.64328825 7.848845 17.643099 16.981724 10.229001 6.463668 16.736357 1.475729 1.3856964 -14.362497 1.9562302 -3.928231 -10.472702 -17.808325 -1.4433787 11.225473 -3.7734451 -2.8138018 10.454094 21.025753 -0.63146335 13.948572 11.339803 17.835981 -2.2465425 -0.51473975 -2.7316496 -11.165136 -12.336057 4.0632496 -8.758827 11.283819 15.843477 -7.192101 0.18373676 6.139127 4.3819933 3.2349002 6.484366 1.5650413 10.95022 -19.309017 7.6401844 -1.2694747 2.357116 -17.908964 10.285166 9.861487 9.924835 -5.7050953 -10.931625 -0.67564195 6.847556 0.93715197 -3.3336825 10.820666 6.826084 17.716135 -9.607905 -5.2046213 -5.9739733 6.539196 6.092495 -5.6825304 0.86553717 12.903832 -1.7782241 0.88657224 2.1147757 9.634106 7.0134153 -14.061045 -2.9190602 2.6107943 -3.147479 0.9919418 -1.3451959 6.9879627 21.120556 -17.44205 -8.173147 -11.394468 -3.9341319 15.26814 -4.523052 -0.7786926 2.5612347 11.018468 13.368239 15.7468195 -4.97616 -26.615095 -1.7243859 12.480907 -19.885515 28.903595 14.153137 -3.851486 19.192127 12.606458 1.3153136 -21.112965 21.573343 28.823013 3.1109643 6.249731 -1.7328912 25.500854 18.310656 -0.07975334 -6.206938 4.292787 15.364078 28.67524 -24.443031 -7.861629 25.996958 -25.34997 3.9231863 19.29965 -1.4946734 -25.524837 3.8790927 -6.405723 5.4049625 22.338694 17.640772 19.246212 -14.745825 -11.79733 -0.7219655 -24.345375 -8.8640175 8.82553 -13.956196 35.440216 12.061239 -16.989182 -4.686458 4.6426353 8.966088 16.50209 -8.420971 4.3936267 -8.447086 23.468304 6.2706833 -2.2908077 -1.423329 4.397773 -2.4380214 -8.1259775 -3.2956753 17.029716 1.8165061 -5.28125 -3.0457726 0.69911355 -3.6946232 19.53028 8.856328 3.6038222 -5.863101 -7.8038797 5.959251 3.6315944 -6.8362594 -4.841456 -4.039894 -5.495357 -14.917755 13.155284 15.963559 2.5473094 4.990813 1.5661049 -4.684545 14.134316 13.42154 2.40735 8.81212 1.3699669 5.905167 4.3070736 12.697931 -6.9300275 9.009028 9.551204 -1.5424433 -0.6251139 -14.413415 -10.354852 6.40676 -15.50264 -10.426874 -2.4855223 -2.3799903 4.3381076 -5.3384604 1.8261888 16.66563 -4.9314113 -4.585829 -2.44216 2.7549863 16.060211 -2.9862275 -3.3507402 -2.8968267 6.097925 -2.7164943 -2.650059 -2.2146528 9.307861 -4.2559304 4.4683957 -7.7193666 -6.027265 -2.0789917 13.98631 10.395132 7.2555556 -1.5629694 -6.115611 7.273037 5.349429 -19.97109 -2.7426581 -4.871107 -4.242262 -8.177414 -6.3059354 0.726925 1.6648849 -5.791151 7.5518804 4.200917 7.992214 -3.8692303 2.6153555 4.4711876 13.058004 1.3114845 26.850737 0.39636922 -1.6243558 -9.396668 -2.7810068 2.7812045 -1.6406486 -10.021924 -9.171282 3.9471703 11.177455 -10.366102 1.9090902 -7.041286 9.185171 -7.6987886 13.701646 -3.166226 15.244901 -8.479739 4.5592284 -15.818248 -1.7494478 10.358749 5.7847548 7.283325	2,4-dichlorobenzoyl-CoA is a dichlorobenzoyl-CoA having 2,4-dichlorobenzoyl as the S-acyl group. It derives from a benzoyl-CoA and a 2,4-dichlorobenzoic acid. It is a conjugate acid of a 2,4-dichlorobenzoyl-CoA(4-).
7076347	-3.8878765 3.6631038 -4.537949 0.929371 -0.738549 -3.8015847 -2.5970583 0.5615398 -2.866074 1.7184699 -0.5791592 -6.784337 0.025204487 3.4711828 -0.81779885 -0.84662205 -0.24617636 1.5697469 -6.031812 0.7433778 -4.8667526 -1.7443645 -1.663972 -5.0937986 -1.9094372 1.5482813 -0.26187444 5.349897 -3.0440202 -3.5347443 -1.3109113 -3.1865165 0.86684537 2.507159 2.2876072 2.536041 -1.3124266 -1.5479922 -3.132526 1.1917075 0.9212309 0.43887442 -1.1165494 -2.309893 -5.725519 -4.599942 3.06889 2.5977101 2.1091642 3.3198779 2.6335752 -0.6169375 1.7335398 3.2758498 -1.9902768 -1.8829578 0.19884786 -2.4548566 -2.4017997 -0.8454449 -2.1904726 0.7246955 0.886471 4.2443175 -1.6403229 0.080556616 3.4822798 3.9937863 0.072846696 -0.6946248 -1.1743598 4.587138 -4.511651 -2.6039345 1.1972902 -2.940059 -4.385747 6.384693 4.0982776 5.7982283 2.5254533 -2.6192522 1.8935367 4.7283187 -1.082943 -0.29047418 3.4602938 -1.92395 7.094829 -3.642885 -0.562632 -4.0105658 0.47238594 0.5536784 -2.2010305 4.2711787 -0.7232515 1.3325186 -4.158078 -0.6101847 -2.9029927 -2.0822518 -5.3999777 -1.1926197 6.822549 0.59284264 1.3980179 -2.889685 0.023103312 6.2633142 -2.7433693 -5.8965163 -6.964174 -1.9507599 4.657269 -2.0724497 4.0610986 0.9348741 2.0975554 5.5378833 1.3305415 -0.04722799 -6.535996 -1.4156873 6.79378 -7.6856766 7.6855645 4.1084347 1.7415926 4.108923 8.00742 -4.7781854 -5.2206697 3.5517902 6.3916216 1.5760807 0.8090025 -1.5844973 3.5444305 4.613428 -2.3473442 -2.1399846 -0.76415056 5.706674 8.415306 -3.4836717 -1.1726465 2.541567 -5.072946 -0.5199451 3.7494028 -3.0468159 -12.617161 1.589281 0.076158464 -2.6105156 5.7444715 0.8043824 3.1576123 -6.732992 -2.142377 1.8478413 -7.6285753 -2.8889146 2.7775404 -2.1767428 7.680208 4.3954935 -3.006505 -5.2020693 -2.5735571 3.4852643 4.674463 -1.9401846 0.5073189 -5.786872 2.7383935 5.4209657 -6.0172906 -1.0125858 3.1475923 -0.17840706 -3.0822165 -2.9764292 5.165351 -2.3969755 -2.3068933 5.160391 2.7893596 0.39315134 5.5848684 2.3307312 1.1241992 -3.0921218 -3.0005734 1.0412532 2.008433 2.582287 0.21017507 0.09113858 -0.25465903 -6.8029876 2.9793875 5.261252 0.4607061 1.1601297 1.6598809 -4.0154757 1.5177082 1.013634 2.6842191 2.7272687 2.3106563 -0.6691186 4.3884053 1.996695 -0.75069755 0.94489664 -2.2058392 -1.8120487 3.3505044 -8.800951 -4.068022 -1.5293111 -8.824992 -1.9072759 3.0973258 -2.373709 -2.4234917 -1.6280305 0.8107239 5.0675373 1.2642499 -0.8921738 -0.096722595 -1.6625959 1.8253264 -0.17737922 1.8081579 -0.61056674 0.023449399 -3.2295277 -1.5701257 0.7844593 0.23224108 -3.3144748 1.2680632 -0.9268192 -1.8077226 1.5504829 6.240478 4.1576366 -1.4346377 1.0125387 -4.18906 1.9266797 4.268041 -4.415743 -0.9489241 -2.4611158 -1.4650564 -3.7810702 -7.547946 1.4363773 -4.801838 0.28010005 -0.35945976 1.2298951 2.5407073 2.9205384 1.1860934 -4.4255905 -2.055425 5.6329317 6.0025573 -4.084275 3.482788 3.9243796 -0.98598707 -4.5340824 -9.422644 -4.3382454 -5.2479377 4.634861 6.328048 -3.0807753 -0.2545056 1.163687 7.2736683 0.1899946 0.89354855 -1.8605645 7.2295837 -2.472545 0.17980757 -3.6232636 2.927126 -1.3089008 -1.5469729 2.8906388	Cyclo(L-phenylalanyl-L-leucyl) is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and isobutyl groups (the 3S,6S-diastereomer). It has a role as a metabolite.
86290103	0.6019071 6.0964317 -3.148639 -3.8601305 -0.6384542 -4.087359 -5.8578115 4.6754465 -3.146431 4.239521 5.1373806 -5.626798 2.1750102 5.173077 2.39532 -3.660741 2.3874452 0.07675976 -8.786803 4.584986 -3.4629338 -2.355254 -2.1943243 -4.673111 -1.048857 0.584273 -0.44249642 5.664986 -1.6348904 -8.935003 -0.43335962 -0.32968804 1.402353 5.1456633 0.6790229 4.9249263 3.049168 4.439565 0.7926338 1.6521747 -2.1936557 3.494014 4.0251894 -3.4257584 -4.1048875 0.28950995 5.8855586 -3.0790627 -1.1787797 1.7960942 6.309454 -1.1816525 2.839874 3.4626594 0.17935447 -0.54134816 -0.6308887 -4.917371 -3.1476567 -0.19109793 -0.44812542 -2.0590248 1.7293525 3.0525289 -4.8327785 2.749137 -1.0072854 0.21531926 0.15606162 1.9219029 0.9604498 3.2028737 -4.061958 -0.8139328 -3.2480798 0.113048464 -3.791539 2.4138699 5.762195 5.96904 0.7092596 -2.2783709 3.1568236 2.2828948 -1.4528332 -1.7525074 2.5601954 0.64406496 5.0268517 -2.4944534 -2.688168 -2.8632936 0.65448374 1.8817165 -0.52913946 2.5471363 0.41822636 -0.2982623 -3.5227077 -0.5377064 -2.6234226 -4.535546 -4.4110746 -2.2130024 1.4909974 -0.14253837 0.41956934 -4.2110167 -0.0889774 3.8162303 -1.1794386 -2.786331 -5.003813 -3.6552682 3.8626804 -1.9479425 4.4880342 4.3586802 0.0454618 4.496372 1.6137289 -1.1660373 -3.9032462 -2.0203807 4.4000993 -5.964927 6.7105813 4.199816 1.9742485 3.3080878 5.9222584 1.1833425 -8.636536 3.5217352 6.425887 2.3322723 0.08512455 -2.477343 5.4654346 5.027768 -0.986018 0.9980106 -1.8544964 1.7298268 8.658482 -8.020635 -2.0682642 4.324327 -4.7128277 1.952336 5.9348974 -3.9552248 -9.539829 1.2893541 -0.5247726 -1.2930773 4.257168 1.8251209 2.4990902 -6.075569 -2.9441164 -1.1629641 -6.5467234 -2.2411306 1.8941274 -5.166411 10.5061 6.0955043 -3.7338963 0.464964 0.4987887 -2.0394723 6.9866247 0.71655613 2.6849868 -4.0062094 5.6463346 2.3981476 -4.105058 -0.71144855 6.5284553 -0.43840408 -4.223171 0.2542247 3.457721 1.0624524 -7.2538686 4.243015 -2.919826 -0.26690382 8.085864 -0.018215865 -0.4358968 -2.9814541 -2.2762659 -2.5595038 1.0157561 -0.9414877 0.22658674 -0.48757342 -0.31237122 -5.908891 0.45425472 3.0831394 -0.37373134 1.2400916 2.7162344 -1.8110296 5.9622984 4.554289 0.2493281 6.517778 4.095333 3.7532024 4.7177005 0.98400736 -3.2713728 4.1057334 1.0842745 -2.0440443 1.343682 -6.71138 -7.0117674 -0.8452882 -7.489159 0.7237685 4.788979 -1.0833544 0.55205095 -3.2118647 3.2838795 8.708292 -0.7124598 -2.004858 -1.5227908 1.174756 -1.9326364 1.2162384 -0.60361654 -0.53924054 1.5876137 -3.3683488 -4.515906 0.41205123 -1.9724509 -4.3825655 3.072446 0.9122469 -6.4561253 0.8329439 2.832328 4.060728 4.8633604 -0.721214 -2.890348 0.32597274 2.3566663 -2.4773872 -0.55931556 -5.2778797 0.14705358 -1.2619712 -3.7077532 2.413879 -4.6018934 -0.11620932 -1.1125201 -0.8573228 -0.39540392 3.0597267 0.047704518 0.081384495 2.8745096 4.9295363 8.402328 -5.7991695 1.1592405 2.603413 -1.5184782 -0.65955704 -4.90687 -4.5696735 -2.2255237 4.547625 2.3885806 -2.3094637 3.6228237 -1.0416938 2.1519437 0.41385376 3.611171 0.2706489 5.2353535 -4.869954 0.7269318 -5.1986027 1.1503175 2.7817817 1.6320407 2.6571321	Metazachlor OXA is a monocarboxylic acid that is oxoacetic acid substituted by a (2,6-dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino group at position 2. It is metabolite of the herbicide metazachlor. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a monocarboxylic acid and an aromatic amide.
71627219	9.706017 28.648872 5.9957275 -11.839209 4.8622894 -29.990631 -9.53913 15.229579 -6.577232 21.703197 30.414932 -20.21136 4.822312 10.31153 8.477188 -11.080254 14.180462 7.1165867 -45.145622 17.17726 -18.447374 -18.602713 -17.35881 -25.587017 -21.869814 13.428987 6.624616 30.43313 -11.953608 -19.89135 -0.05921284 -6.974163 -1.2819535 19.152624 34.464798 16.46158 4.0828853 29.468176 0.49627548 9.825412 -9.167003 -10.561923 -7.832702 -9.171788 -28.185713 3.5894146 7.157652 1.9449656 -6.3789763 14.837183 29.999014 6.9125695 20.597937 17.860592 21.066422 -11.646614 -0.22773051 0.76751244 -7.0742664 -17.642473 4.831129 -22.816109 9.334118 30.00725 -1.7516701 0.22878811 7.9311695 2.258965 11.165583 -8.872002 6.4010086 4.5554767 -24.44565 10.960325 -1.0495474 7.500194 -21.715462 19.247074 11.137189 9.338752 -12.237365 -8.083147 2.7731276 22.466593 5.230863 -3.2912595 9.351237 5.0539465 27.728708 -21.191954 -1.6770506 1.9184147 18.21776 0.3940718 -9.494926 -2.3499205 13.212936 -1.7895226 7.4436417 8.020113 14.987164 9.88284 -18.072195 -3.0328648 -10.769604 4.335738 0.6343523 0.8085391 13.596253 30.479841 -22.723406 -2.583642 -25.608885 -8.684345 12.24983 0.70298487 -12.8768425 11.941112 20.236752 23.86781 33.825077 -1.3417933 -19.479176 0.38535422 23.382088 -43.993343 39.512157 30.721487 -10.720337 33.908524 24.210861 -9.223287 -22.81132 22.536953 36.57899 -5.0474553 12.442389 -0.0891452 39.325527 22.199902 -4.099425 -5.3972 8.7422905 21.655262 36.52311 -39.811104 -11.367103 37.49664 -32.487537 2.1996768 15.047068 -2.2322032 -34.584736 6.344112 -11.2858 8.27025 18.63769 29.977633 40.313713 -16.49977 -26.127983 8.468317 -23.16838 -15.024633 20.296812 -8.84004 31.1032 24.303123 -19.060177 4.262139 6.077274 19.25685 12.302565 -1.6208224 2.024306 -2.7911716 37.8549 11.806657 -10.187325 -8.665322 2.1135514 1.000896 -11.719736 -2.5481703 24.614779 4.193077 -7.199128 -6.848298 7.556379 6.3266144 17.564644 23.018476 5.353414 -7.0551577 -1.4554931 15.002905 10.732266 1.5913821 4.7110853 1.3762708 -8.217828 -8.023597 14.928691 14.167214 7.9724917 -3.638904 3.263612 -10.276305 14.837459 9.112915 -0.36658332 8.042693 10.557256 -8.245579 6.3399253 7.679143 -3.308655 -1.4467392 18.95676 -6.9292502 -8.511491 4.8006883 -15.82125 12.026289 -35.26587 -2.6035588 -16.307499 -0.9013578 -4.415792 4.2954893 6.928831 14.096793 -8.3091345 -12.187471 2.5284119 2.6325543 29.639244 -7.533392 -14.327784 -12.853152 2.8742154 -1.4396772 0.20955512 -7.6468472 10.472363 3.8148565 -1.8233645 -8.119749 -8.606154 14.667568 25.259846 10.635387 3.2710824 2.519602 3.0009763 1.0569578 16.199417 -22.715015 -16.81384 -10.502767 2.570337 -15.503198 -9.542694 -7.6413493 8.86691 -1.7500695 17.426807 -2.4376638 18.780945 -9.691585 -7.1397643 3.7311497 12.435883 0.8869113 17.761906 21.813549 -4.9224 -10.296518 9.766682 -3.8255665 -7.034971 2.6678278 -12.000043 3.7021587 19.900846 0.8037927 2.5009854 -12.942418 16.990686 3.529041 18.651253 -2.7181756 19.812925 -6.6002536 8.420516 -17.429073 1.7650336 9.410275 6.8833456 9.095187	(10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA(4-).
25200878	-1.7588693 4.689586 -0.2941043 -4.4597254 1.0265294 -8.556244 -3.5637805 4.4732966 -3.7925835 2.0179434 2.6781263 -5.2970905 1.6179277 0.37013113 0.65949374 -4.7632523 1.2039156 0.9514324 -7.127601 3.8007326 -6.3389673 -4.602579 -2.0662262 -6.772392 -0.3742191 1.5021871 2.1221313 4.9305305 -3.5311599 -6.4571853 -3.3583121 -4.6900606 2.5856647 3.656869 1.7249341 3.4296238 0.00015820563 4.742864 -0.09663332 7.1745925 -2.7955291 -0.36226213 1.20703 -2.183968 -6.5971394 -1.0122386 2.605351 1.2003608 -2.844007 4.2924876 5.6293488 1.4573017 3.8428974 4.4341755 1.4134927 -2.2498431 0.5454997 -4.3751135 -3.7923262 -1.1517292 -0.99736494 -0.42194247 1.9666727 0.8218112 -3.917362 4.212771 0.26784372 1.2537572 0.2925244 1.1165113 0.809312 5.251466 -4.980697 -0.82693034 -3.4868047 -1.0076805 -4.294195 0.93784344 2.3533142 8.013369 -1.3962557 -4.417311 -2.0128677 2.9451742 0.7615144 -1.0712487 1.9375936 2.0797215 3.0894682 0.37800664 -1.5169473 0.24537022 -1.5950036 3.110522 -1.1493632 1.1921562 -0.04963489 -1.0539811 -6.9929056 -0.3113911 -0.7211779 -0.69816124 -5.9401507 -4.2878017 1.6579963 -1.9971988 1.6776907 -4.648482 0.40277374 4.000961 -2.2930315 -4.795461 -5.538794 0.36372468 5.2558107 -3.8103514 6.3022494 1.8328321 2.0251296 6.5681453 3.532736 -1.9386138 -5.5148454 -0.64286166 5.370974 -6.5920725 6.517693 7.746871 1.9714017 3.1561136 10.00092 -0.8526816 -6.804305 5.0248404 6.3194065 1.0528835 -2.294539 -4.798985 7.5036 4.116896 -2.391591 -1.4614594 1.081673 6.978196 9.998451 -7.240586 -0.5642364 2.8423018 -6.7406063 2.346952 5.5871463 -1.043785 -10.045309 0.08021917 -1.142506 -0.9355826 6.975238 1.0992084 5.2956543 -6.079847 -6.4459558 1.2910129 -2.9729984 -6.905755 3.9183543 -7.1596584 8.331696 3.7547293 -4.456052 -0.45237398 -2.9907694 1.869123 4.327858 -0.23023504 2.9670205 -4.4338436 5.815019 4.272652 -5.5969486 -7.6451535 10.095225 -1.5132688 -4.1624 1.123116 5.73394 -0.025818959 -6.4872947 3.2401223 0.42030013 3.1748335 10.404785 3.7768936 0.2755461 -2.8452508 -6.9070463 0.8431634 4.2586365 2.2988744 -0.5694994 -2.5474787 -3.4451294 -8.360553 3.078508 3.4579978 -1.4798564 -0.9203607 3.6382134 1.6571242 5.73388 5.2182636 -1.0390041 4.9233546 1.1587914 -1.5711373 6.340474 1.3038043 -6.80527 -0.06109444 1.0540414 -1.4055367 1.6238283 -1.5699599 -5.91492 -0.09825075 -10.248037 1.1516428 1.9219701 -1.5923644 -2.7020214 0.04419326 0.08398159 4.19182 -3.2365441 -2.7144294 0.28988296 1.2471468 3.8295417 -1.113444 0.90087295 0.69749856 4.1352415 -2.1994905 -3.5948033 -1.3343143 1.0172316 -4.757486 1.9400793 1.4861965 -3.2920933 3.902853 5.7519994 4.0863676 -0.6654782 1.5297757 -4.740854 1.2822971 6.7530513 -6.176799 1.8119301 -5.7752614 0.9107548 -5.485377 -3.3204138 1.6467134 -2.6359868 0.28820765 0.32469553 2.7613986 4.0213237 -0.8079893 -1.1493669 0.7220785 4.0655327 9.14175 8.283784 -2.4479399 2.8375888 2.164774 -2.548275 -2.8016522 -5.2724295 -4.419018 -4.2429495 2.5217793 4.7844505 -3.306938 3.2699986 0.10459793 4.913291 -2.9768758 8.597655 0.74854594 5.564383 -2.9919515 0.49460107 -4.062015 2.1611032 1.0526596 4.2419744 4.245626	N-(indol-3-ylacetyl)glutaminate is a monocarboxylic acid anion that is the conjugate base of N-(indol-3-ylacetyl)glutamine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite. It is a conjugate base of a N-(indol-3-ylacetyl)glutamine.
491708	0.6396998 4.9157248 0.45320594 -9.137267 0.7166728 -9.724554 -7.8959436 7.095761 -3.5459042 2.532574 11.344715 -15.365228 5.9294987 13.070028 9.021689 -3.057041 8.01535 2.1223516 -19.4703 6.0553684 -7.353346 -12.973182 2.8108838 -16.679398 1.4045677 -0.0783844 1.3699183 14.186713 -8.722906 -7.394184 -0.00067560375 -4.5665092 4.355819 9.949058 2.1789033 9.035808 0.123453744 10.2017975 0.61873794 2.9368043 -6.85295 -0.6735345 0.9509265 -12.874587 -1.4913186 -1.6771361 9.660659 -2.9731193 3.0617294 12.885845 11.595157 1.6368899 5.208645 8.864532 0.3640362 -0.054894537 -7.4618945 -7.2004147 -3.6133106 -3.10959 -5.414569 -9.051191 -0.9410768 8.729055 2.3760293 0.67233324 1.1815718 -1.0357258 0.7631476 7.3508005 5.780183 -0.49538454 -7.1881633 1.4961939 -5.609198 -5.2716312 -12.084469 14.48062 13.079002 12.057124 -0.28406334 -6.9638567 -0.22523417 3.1939526 2.417985 -2.7412472 -1.296759 -0.75612056 18.187834 -5.4249854 -1.081381 -1.1245484 0.7686744 1.0956819 3.7193925 2.1283846 5.5319424 0.8333027 -5.0937457 1.5932533 3.457594 -8.25756 -13.25684 -3.316313 0.08411225 3.3142483 0.8871289 -8.805067 2.27467 2.9806828 -4.9479175 -3.3140838 -8.263444 -1.20925 7.4347577 -5.0211267 5.5725956 2.6524768 4.7329087 13.398241 9.7050495 -0.97531515 -8.090334 -5.2706985 11.408751 -14.7163315 11.732239 10.941878 -2.278196 5.7488346 11.722369 -0.49141717 -16.982256 3.9139194 17.392424 8.975571 -2.890193 -2.45815 15.374716 12.784695 -9.82607 -1.2987012 -6.853584 4.590613 16.389532 -19.056221 -4.8221946 3.040196 -12.166834 6.0020847 10.6609125 -2.8043542 -22.279005 3.6821814 -5.8411927 4.6040726 12.975582 6.0231843 7.0702024 -10.740538 -11.241311 0.5907609 -4.233567 -9.137407 13.5098095 -6.182166 16.333878 10.890709 -7.787442 -1.705267 2.7122176 10.201958 9.000775 0.09670274 0.22538005 -1.4208667 12.952515 6.7476583 -9.613473 -3.081661 9.389036 -2.815877 -14.494486 -3.3106647 9.146109 -2.0504327 -10.596284 5.69187 -0.1632103 6.71204 8.339534 6.589216 0.48927253 1.0234611 -8.984312 -3.0057077 4.91081 0.15263578 -0.03655702 -2.596388 -2.6875048 -11.948699 3.7877145 5.1279736 -5.7937064 -2.7157004 0.096790195 -1.4879755 7.5987144 6.4360642 -4.99154 8.061744 4.6657057 -3.992445 6.7746067 0.7292592 -7.254451 3.4113526 5.999352 -5.6909704 0.8594612 -3.3432155 -13.694768 3.4380105 -17.166925 0.13038653 5.9310393 -3.189294 0.5215132 -7.2272515 7.7344236 13.204718 0.008286776 -8.640823 -3.9649546 2.602901 3.5239897 0.7579499 -0.4840687 -0.40279436 2.0584905 -5.8137445 -2.6748898 0.01570633 3.7289631 -3.6003466 7.17864 0.49449787 -4.153814 4.9807153 5.2252536 8.792388 3.1812694 0.103337586 -6.1215186 -3.9227016 6.6680136 -9.3627 0.70101684 -11.618016 2.201665 -10.537967 -8.821189 1.2034427 -8.192689 1.8162506 0.6933644 -0.62309057 5.140091 4.4500093 3.5113184 -6.1432757 3.3035269 17.752535 12.06869 -3.7682161 2.0484724 4.6006413 4.134488 -2.860921 -13.221759 -9.806483 -8.180164 6.857506 12.10475 -5.0324736 9.2989235 -3.2738976 10.551465 1.5717849 7.2447677 3.2522182 11.447038 -4.5772367 3.8522625 -10.244244 5.0831594 -3.2923057 4.7361507 9.657225	Cytonic acid A is a benzoate ester obtained by the formal condensation of the hydroxy group at position 4 of 4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid with the carboxy group of 2,4-dihydroxy-6-pentylbenzoic acid (olivetolic acid). It is isolated from the endophytic fungi Cytonaema and acts as an inhibitor of human cytomegalovirus (hCMV) protease. It has a role as a metabolite, an antiviral agent and a protease inhibitor. It is a member of resorcinols, a benzoate ester and a monohydroxybenzoic acid. It derives from an olivetolic acid.
44593364	9.212231 5.75797 -0.17735587 -3.2617347 -7.6800747 -2.559018 -5.920247 -3.8466694 3.8258798 10.621866 14.097631 -9.191757 -3.9326785 14.388167 3.9728014 0.8257164 19.349098 -2.437717 -11.113157 5.939036 -3.1194806 -16.103317 -12.610762 3.8415976 -11.94107 3.7799609 -2.4139674 18.087238 -0.285549 -10.188495 4.9704156 2.8046086 -3.0704641 8.073035 15.305628 -2.1344037 -1.9321113 8.234182 -5.9677515 -0.42435104 -10.102194 7.0728154 21.431456 -5.4575453 -2.199396 -1.090455 0.18266234 -1.4180944 -5.9399853 3.79238 7.772653 -9.416092 3.6094956 0.16833189 1.8063356 16.36091 -2.196162 14.762275 -1.5654206 -0.42123258 12.403724 -11.224923 -4.342852 22.613987 -6.1386647 -6.214697 4.0074644 4.452138 4.1300335 -5.7214165 -9.786674 -1.6126237 -11.127197 -3.1097016 8.148195 -3.968296 2.8785565 15.841982 4.844732 7.451526 -5.4664063 -2.4090042 -0.4022731 12.864943 3.1525807 -8.57183 4.230431 -7.7908673 15.859246 -3.913621 7.5430884 -1.3918698 -8.918216 3.954671 -2.650574 9.2211075 -2.3509338 5.1862826 -8.959397 -3.995754 3.2397976 -14.896746 -7.8575945 2.9248574 8.098637 9.34367 -9.166465 -14.380425 -6.7445345 13.787382 -9.675695 8.781644 5.4569016 -2.0429177 12.892331 -7.5999565 -0.19012979 -3.2948627 7.051631 11.521715 1.5477139 7.845798 -5.6111536 -2.83115 13.817445 -14.508778 12.204411 3.8102713 -3.8317902 10.666278 -2.2509441 2.5987842 -15.849128 3.5968118 12.548073 6.511968 5.1151924 3.5910597 15.672417 8.74902 -6.91937 -0.26566613 3.1451726 5.982408 -1.2527723 -10.225668 -11.273409 7.208374 -3.7128665 -1.6541516 -10.731328 -0.24493065 -7.507033 4.9555564 9.120944 -0.82056355 5.8323655 6.396204 10.606703 -5.193925 -5.2547474 2.1330159 -8.020186 -3.4395244 -17.37055 1.0841868 14.972246 3.5985725 -8.74894 -5.9157143 2.685521 8.46881 -0.5023024 -0.23567991 -5.74069 -3.5657554 -2.1686618 8.904157 -3.7253275 2.9848063 -9.725268 5.09865 -12.177297 1.7048768 8.389737 1.3903546 -7.89119 3.4474132 2.2395847 0.53152174 11.24712 5.638698 6.054775 -10.240939 8.056895 1.1912943 11.669804 -3.526761 3.9255142 4.2453656 3.5987306 7.8307805 5.8684473 12.480265 6.0667377 5.201333 10.0648155 -0.3920816 3.6988752 7.765311 2.3215673 -3.916523 -9.561204 -11.797435 6.1400695 1.3322645 1.1731532 -5.218298 2.3184347 7.416524 8.433914 -6.7602596 -7.3853955 -2.060731 0.44772694 -13.519214 -4.9683185 3.5799332 2.7817667 11.240742 -3.208666 -0.08623713 5.5760126 -4.694001 2.8515153 5.762968 2.7703378 0.28932172 -6.2189913 -16.439037 -6.0113916 0.7133772 -9.9340105 3.8873096 -10.33361 -5.396517 -2.5254135 9.464629 -6.591048 -8.384754 3.4028308 1.0401949 -2.7170448 3.667759 0.6235821 12.769789 6.099202 -5.177166 4.357818 -1.3519938 -13.536044 2.9085715 -8.535781 0.079043284 -5.849272 -8.530962 3.8054955 -2.6395142 8.306236 -5.409084 0.80581117 -1.8204584 -5.919862 14.970902 9.940922 -1.6363333 -4.939846 4.1166644 -6.7980523 -7.559095 -15.979506 -5.633069 -1.0299267 2.200739 -2.089358 -8.731317 -17.644632 0.62514347 13.711696 6.1476445 8.354786 -5.209108 18.667805 6.3632526 -8.1871805 -17.998411 0.44285098 -5.724923 4.3797107 9.672664	Salaspermic acid is a hexacyclic triterpenoid that is D:A-friedooleanan-29-oic acid substituted by a hydroxy group at position 3 and an epoxy group across positions 3 and 24 (the (3beta,20alpha stereoisomer). Isolated from Salacia macrosperma and Tripterygium wilfordii, it exhibits anti-HIV activity. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a hexacyclic triterpenoid, a hydroxy monocarboxylic acid and a cyclic hemiketal. It derives from a hydride of a friedelane.
1140	-0.4377065 2.299297 -0.98537594 -1.4275622 0.0744258 -2.092282 -3.091026 1.4090228 -2.3256555 1.2328241 1.7741535 -1.4739176 0.8791961 2.6911626 1.5387628 -1.2494326 0.71903527 -0.083019555 -2.7635703 1.2638372 -1.2450469 0.07120806 0.52039295 -1.7040765 0.51684886 -0.79479 -0.5916027 2.2128568 -0.69355726 -2.2013195 -0.7762931 -0.3618508 0.59176564 0.83444303 -0.63942295 1.9378837 1.5923578 0.43686876 -0.42530185 -0.12193638 -1.1860459 1.3817339 1.9124615 -1.7637072 -1.5465263 -1.2505238 3.0600839 -1.443938 -0.09125007 1.1088343 2.6437604 -0.4412138 0.9716036 0.58371705 -1.5564173 -0.67381346 -0.9925147 -2.4470475 -2.3414931 0.49633756 0.19306841 0.1973694 -0.032319676 0.6081697 -0.48790652 1.2109543 -1.4047921 0.07240191 -1.0341812 0.84742725 -0.114673644 1.6322962 -0.9070154 0.01193811 -0.43487835 -0.37647417 -1.0130496 1.7826388 1.6734297 2.513879 1.6806407 -0.4895784 1.0657256 -0.16970173 -1.7933028 -0.6219253 1.3274082 -1.9315844 2.4441915 -0.38690615 -0.772303 -2.6822877 0.21868718 0.5898605 0.60514015 0.9105653 -0.44240218 0.75199825 -3.0124698 -0.1879094 -1.9950583 -1.8002353 -1.22438 -0.6040902 1.0712048 0.5516365 0.1774849 -2.3732164 1.0579219 -0.418595 -0.3424362 -1.9129643 -1.726502 -1.5613999 1.8261287 -1.5854412 2.1918473 0.59873194 -0.6484742 1.6274114 -0.27736825 -0.086165965 -1.1582894 -0.56545085 2.8978353 -2.5327709 0.8660668 1.0947586 0.97458243 -0.11514806 2.3152494 0.3877751 -2.64076 0.17091104 1.2623272 1.2684854 -1.2004396 -1.9776188 -0.43053243 1.9598066 -0.98829675 0.24133198 -0.94033396 0.93998164 4.175803 -2.6105747 -0.17686485 0.045299273 -2.292528 0.89076936 3.5986674 -3.056966 -5.075394 1.1173991 -0.2818031 -0.4203765 0.26557243 -0.4460066 0.36011383 -3.5968342 -0.15062329 -0.50576466 -1.6965652 -0.8428697 1.6352106 -0.20219685 3.5313387 1.7707212 -0.8896313 -1.3156627 -0.12588342 -1.0201807 2.1687584 0.29451287 1.5548558 -2.124859 1.5460846 0.25644737 -2.5563183 -0.47278303 3.610764 0.6911709 -1.8578748 -0.2262968 1.0408891 0.54248863 -3.2356012 1.2632897 -1.4670613 0.24817644 2.3733354 -0.9619293 -0.7423948 -1.548012 -2.089386 -1.5186672 0.8252822 -0.32450533 -0.40140063 -0.004991956 0.4800807 -3.7142296 0.47781077 1.102486 -0.18119161 0.33135962 0.7006153 -1.1785195 2.6991084 1.6654187 -0.073140115 3.1718547 0.34893212 0.96615 1.537076 0.12913021 -1.1359979 1.444382 -0.07168316 -1.7440822 0.938167 -3.3582828 -2.4210455 -1.3598156 -2.8689628 0.24583375 2.9386804 -0.80831754 0.4504168 -1.4558367 1.249262 4.095238 1.2679404 -0.810664 -0.75584286 -0.23136362 -1.8543855 0.065003574 0.7692791 -0.65961516 -0.39120093 -1.2309484 -1.3034285 0.2687181 -1.0776503 -1.3206797 1.2201171 -0.23999745 -2.17261 1.133136 -0.2498011 2.7999737 1.6158646 -1.3308667 -1.3384725 0.082347095 1.1441004 -0.9169705 -0.056597106 -2.453021 -0.7942421 -0.24834125 -2.7186012 1.341316 -2.5536788 -0.5854553 -1.3914597 0.29588246 -0.4514669 2.4067774 0.83257735 -0.9635515 0.71880364 2.6787107 3.0996 -2.49489 1.5859241 2.8118925 0.26656926 -0.41145498 -2.601383 -2.8496988 -2.0502143 2.8906515 0.9593279 -0.93578434 2.2349827 -0.22375894 1.6512003 -0.10303751 0.64858276 0.9487613 2.115216 -1.1259279 0.4269199 -1.7735145 0.46122527 0.7460534 -0.26086962 1.6427766	Toluene is the simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. It has a role as a non-polar solvent, a cholinergic antagonist, a neurotoxin and a fuel additive. It is a methylbenzene, a volatile organic compound and a member of toluenes.
11837140	2.9806557 7.391356 -2.9624033 -2.443648 1.9131198 -3.726517 -6.7758803 2.2429008 -1.4465394 3.7984197 5.0206 -5.1218424 1.8680497 6.4158983 2.6063263 -2.3439674 -1.2898878 0.43921182 -5.9344835 3.7055569 -3.4209049 -1.7474054 -2.4795258 -3.1575716 -5.03301 0.83017623 -2.1191645 1.9457551 -1.9449813 -4.0436773 -1.2243359 2.5782874 2.5698273 5.296187 2.6638734 3.0064373 -1.4033408 1.8153049 2.0334826 -0.3294967 -1.6636901 -0.5737507 0.48607934 3.6718342 -2.2367065 1.9119247 7.482345 -5.5002804 -2.065724 -3.2280412 4.1910815 -1.5503807 2.845839 3.594105 0.32143277 0.23497635 1.8477327 -2.4962356 -3.8462062 -2.4036946 0.049751148 -2.8777122 0.7182069 3.0981777 -3.1112251 0.6587496 -0.24935621 2.699232 -3.5401955 1.9080272 0.90598613 0.009280205 -3.720876 -2.6272159 -3.454696 -1.2131445 -5.0802183 2.606741 7.28786 2.5848124 -0.29779795 -4.1703076 1.2987111 3.1115863 -0.41653216 1.2494158 0.41513425 2.3881097 4.734989 -1.999717 -5.892728 -3.2097461 -0.564265 1.4233558 -2.253018 1.12294 2.978771 -3.853047 -0.86068803 1.3805486 1.2122285 -3.2519083 -2.1946306 -1.3571776 0.5894981 -1.248096 1.5416108 -1.361099 0.7603639 2.7661126 -4.420964 -0.544836 -4.8356194 -3.324298 1.9677888 -1.708421 -0.5346926 0.5564345 2.3923757 5.0663743 4.4803367 -3.8803692 -6.1009836 -2.80352 6.008854 -3.1478312 9.178218 2.0516815 -0.85503614 2.1212754 0.7294193 -2.1422174 -5.8415236 3.5120595 5.7660813 0.38511613 1.1758003 -5.280106 3.3486109 3.8943276 0.8922045 0.33114374 0.39446884 3.9850328 6.71712 -1.7857182 -2.2959085 7.6773696 -5.331122 0.53018606 5.2624745 -1.3571916 -3.8178055 -1.2141929 -1.9606342 -1.879689 2.0144942 1.9676117 -0.13856588 -5.728571 -0.29669338 0.5381925 -7.79218 0.94937086 1.2208891 -6.125297 7.8329635 4.152394 0.6699291 -2.2162204 0.021416776 -2.9416513 7.117168 -2.0812058 4.983569 -0.9243502 5.571386 0.77134347 -0.038416494 3.2910497 1.6903504 -1.6032813 -0.994511 -5.142424 3.16952 0.36506206 -4.003442 3.0564187 -0.20241074 -2.2499623 10.490399 0.7498367 -0.17578174 -3.0333207 -4.719725 -1.6678901 -1.6766331 -2.7017543 0.00211652 -2.856705 1.2564212 -6.0885825 2.5350196 2.1739812 -0.4665133 2.02552 0.8586543 -3.2013152 5.4195523 2.3435793 -0.67410886 6.647575 4.391312 8.952253 4.136592 4.1773195 0.10946299 4.175705 -3.1865134 0.08706029 2.5033698 -9.127077 -2.805178 -2.6087306 -5.577757 -2.7007298 8.957193 -8.494999 1.6357753 -5.487389 0.39466763 6.0677824 1.7814593 -2.050041 1.3439939 3.6447332 -2.726303 1.4817113 4.742991 1.3259501 3.6037695 -7.52025 -3.6131291 0.5012972 0.07289542 -0.18483837 7.104323 1.0373726 -1.6265888 1.4601129 1.3893067 4.130412 5.1886578 -1.8029544 -3.9985185 0.7249773 4.442091 -5.0050397 1.3761235 -7.926491 1.3261657 -2.2364018 -4.771759 3.8213665 -1.8535439 -1.3035614 -0.41269028 3.404714 2.860747 5.674895 0.30753806 3.1486013 5.9015617 6.7699494 8.114371 -5.5006924 5.62858 0.47846967 -0.9782696 -2.2194498 -1.730325 -3.7231312 -1.7808906 3.4740376 2.571799 -2.079456 2.9477906 0.28240335 -1.1015513 -2.6332183 6.289189 1.2629013 1.236436 -2.1143196 4.0835943 -2.6502223 0.4655817 4.3412075 0.18794076 -1.9119939	Halicin is a member of the class of thiadiazoles that is 1,3,4-thiadiazol-2-amine which is substituted by a (5-nitro-1,3-thiazol-2-yl)sulfanediyl group at position 5. It is a c-Jun N-terminal kinase inhibitor (IC50 = 0.7uM) and exhibits antibacterial properties. It has a role as a c-Jun N-terminal kinase inhibitor and an antibacterial agent. It is a member of thiadiazoles, a member of 1,3-thiazoles, a primary amino compound, a C-nitro compound and an organic sulfide.
152955	-1.2228141 4.9306684 0.87703454 -2.6418214 -2.8941972 -6.307939 -1.8369012 1.1465235 -0.87129647 0.5546117 3.011012 -4.8137426 -1.5801923 1.3454479 -0.39757007 0.44155872 -0.58548707 -1.1750249 -7.6466146 3.241066 -4.1844664 -4.507909 -1.3733356 -3.7743518 -2.0595055 1.6646813 1.4034932 2.0122035 -1.3542705 -4.3245845 0.63226676 -2.8874812 -0.7532154 3.191763 3.228784 3.5886278 -1.5827721 3.2413127 -1.7833035 2.9160538 -2.9827635 -0.11468096 -1.2215352 -1.2684501 -2.5075948 1.2931879 0.013435762 2.6130638 -1.955974 4.515504 3.2343397 1.3304386 0.9548024 1.5197154 2.7407644 0.6017487 1.6181777 2.7659411 -0.7243961 -1.7204711 -0.15288334 -4.0852547 3.409523 3.9527566 -1.8808738 0.38780782 3.206308 0.66602457 -1.4904637 0.80954003 1.4097083 3.7623281 -2.299854 0.22190899 -2.4664102 -0.84743875 -2.6525161 1.2542471 0.5409198 2.3419368 -2.9615545 -2.8156912 0.087996975 1.8489063 1.9098914 -3.6918871 1.6619442 2.989832 4.709061 0.45623833 -0.3116204 -2.8434796 -0.38004294 1.70567 1.453602 3.3488417 0.15958844 0.74779975 -2.6227427 0.23566628 2.8480039 -0.023871444 -3.2696748 -3.5510178 0.60985184 -2.5040872 -3.5602908 4.1756783 -0.40779564 0.26612282 -1.153582 -3.0774593 -2.1246886 -0.90019274 2.0256076 -1.6206727 -2.0602577 2.5566134 1.8926876 2.7558794 1.1549911 2.0802083 -4.45881 -0.6069602 0.6259744 -1.4147861 3.4626498 5.447471 -2.5578156 0.49783826 2.1181145 2.5166879 -3.4940665 2.0354257 4.8949566 -0.90769297 -1.2580945 -0.44740427 7.35271 -0.10624513 -2.507106 -0.30289304 0.25239426 2.9341738 5.902478 -5.6896467 -1.2662187 2.369949 -0.8769753 1.0865122 0.7956615 -0.13068773 -5.359021 1.3967819 1.5936408 1.5240513 4.262009 2.9973109 4.0371943 -1.1697415 -3.420313 0.13472882 -0.84345144 -2.3337624 0.9265468 -0.43591556 6.5784187 -0.20686552 -1.004941 2.0679927 -0.08988987 3.8822284 2.082097 -1.4821028 -2.364141 0.9372287 6.7375093 5.5577197 -2.902371 -4.7726808 -1.0378147 -1.8903437 -5.1120896 2.084658 2.0392013 0.3066866 -0.023824178 -0.29978943 2.8764622 1.8496128 2.7349906 3.6067631 1.2907861 -1.369616 0.87904906 1.820402 2.0916033 1.3746536 -0.2525809 -1.4898074 -0.7166828 1.7240596 2.0505583 1.7407023 2.2724445 -0.786785 -0.5227614 0.0498207 2.056812 1.0453092 3.5343363 -0.5770482 -0.42303684 1.110834 0.21244146 1.9542484 -2.797826 0.099146076 3.7599044 -1.8925288 -1.176891 1.0107784 -0.17456034 3.1970003 -4.41641 -0.5940515 -2.2751198 2.8977244 -2.6966038 2.842691 0.94974554 2.1318207 -1.5818125 0.29496652 1.9223812 -2.740534 1.2106656 0.2593096 -3.4717185 -2.091168 -0.55397046 -0.44664168 0.8450685 -0.6631465 4.569118 0.0069696754 -2.1948524 -1.0897619 -1.5271323 1.4104337 3.7067497 1.8924307 -0.79482937 3.18428 0.07004517 -1.5131282 1.84242 -2.0022686 -0.6535223 2.1781096 1.051199 -2.852239 0.018160053 -0.6909924 -0.21962631 0.9269962 2.8260415 -0.13758159 3.3682835 -3.3721642 1.6342078 -0.28190282 -2.5959728 0.5345032 5.2681127 4.539951 -1.2625244 -2.932722 -0.0068237484 0.14140683 -1.2524846 0.667912 1.0795074 1.1125214 5.468199 -1.2075645 -1.4036238 0.93309265 3.7935526 1.6615916 3.1169941 -1.8524671 5.0037107 -4.965308 -1.3141136 -4.844923 -2.3024194 -0.022798967 3.4505777 2.0378654	D-lyxonic acid is a lyxonic acid that has D-configuration. It has a role as a plant metabolite. It is a conjugate acid of a D-lyxonate. It is an enantiomer of a L-lyxonic acid.
52921581	4.4058805 4.400008 0.7815876 -3.8632257 -6.429342 -2.7038956 -3.0132723 -0.28586364 -0.94856524 4.3451233 10.80914 -3.645583 2.2043831 4.331125 1.4026725 -3.8003867 7.9400244 0.0124825165 -7.858622 2.0315106 -0.3922088 -8.364278 -5.2967386 -1.5369134 -5.664742 -0.070409715 1.5456266 9.829971 -1.3361123 -6.1457496 -0.18938367 -2.1190312 -0.18876494 4.36955 8.02754 1.5379897 -0.014674143 4.0038567 -0.05135542 0.75466526 -2.359182 1.69276 6.0761447 -4.804427 -1.3568823 1.6249902 0.26782644 -2.2307072 -3.4328918 -1.1225011 7.16998 -2.952643 1.5379621 3.2782362 0.26946172 7.099176 -2.3059464 3.6767888 -1.2057505 -1.3678622 5.159788 -1.9122722 -2.9351387 9.496138 -3.6577039 -0.22721371 4.414782 4.4032135 2.1085072 -4.1975207 -0.3880204 0.7793779 -7.326905 -1.4999465 0.7288502 -0.6936025 -2.9009428 7.2762938 3.4838538 4.778938 -3.589049 -2.1251762 -1.1000037 7.0620546 1.3664032 -4.478057 -2.7312682 -2.983966 6.722496 -2.906317 1.8767629 0.060497247 -1.78039 1.4390681 -4.4731607 3.4363036 1.3918209 0.655757 -4.4632516 -0.46318656 3.7264066 -7.142084 -4.5767336 -1.1556096 2.5550704 3.3050158 -1.8666329 -5.8126955 -0.8424398 5.3934836 -3.7818923 2.6437263 -1.6200001 -3.4604235 5.3727417 -1.9730974 -2.3995667 -0.57516295 3.6885977 6.4838424 1.8659449 0.21628007 0.5451603 -0.67511314 5.3598185 -9.015164 6.4410195 3.796464 -0.913905 4.8858123 -0.72486424 -1.0288031 -7.691567 2.097186 7.5064154 2.5734375 1.9161634 0.6295243 9.213648 6.4518647 0.38806134 0.14532357 -0.55928534 3.3927312 1.32309 -8.366637 -6.4979753 4.161584 -0.7747671 -3.9851613 -4.2102485 0.5208291 -5.3505173 1.6664019 3.0227768 -0.90239197 0.88726926 2.462543 4.475458 -4.3686895 -4.269865 2.8436952 -1.1824924 -2.9054906 -2.1514468 -0.93789274 7.4283557 5.5745006 -6.2703843 -1.9007558 0.15139201 6.8436594 -0.07703419 0.69658947 -3.1880124 -1.5761178 1.9070587 2.8207955 -0.8437784 0.66028583 -1.7103378 -0.4065119 -9.024155 0.41491252 1.4069811 1.0168781 -7.9319773 3.8691535 -0.48263928 -0.050524786 5.6863413 4.836343 2.9813275 -3.4141927 3.8667698 1.1681523 8.327696 -2.1721125 2.2741618 1.9494693 0.85571563 2.5154076 1.2921227 6.043903 0.8860426 -0.021437958 5.3339305 -1.5987246 3.7379496 2.0473816 -0.21363153 0.7192284 0.38549644 -5.5121555 5.6549387 -1.6478343 -0.11786744 -2.938562 0.99558604 4.889385 3.4536932 -0.6153037 -4.0188923 0.15278058 -2.688635 -1.0572642 0.18834741 0.48892114 0.8098582 2.7288353 0.2748453 2.7919827 0.46837437 -2.350134 0.8280073 -0.3018227 -0.8897556 -2.047319 -4.4909987 -6.92125 -0.77059245 -0.6727073 -5.7688227 0.30700085 -2.7510273 -1.8255444 -0.94197774 3.4373925 -4.35012 -1.7267452 3.324539 0.5806968 -0.680944 1.8494492 -0.8592382 1.4856232 4.285748 -1.053703 1.442233 -2.6985207 -3.7849686 -3.4081035 -3.6546571 1.2772237 -2.9921997 -0.8092029 3.3400383 0.33914664 4.2833395 -3.2787087 0.5700353 -1.6186517 0.90214765 8.116981 1.8518689 1.2775686 0.4552385 5.13532 -3.0048692 -2.320107 -9.733235 0.7094132 -3.0204763 2.0784717 0.5163687 -1.447569 -5.2050395 0.8607361 5.793186 4.0500855 6.5197196 -1.1424227 7.038552 2.1095362 -2.5940442 -6.625775 1.1720331 -1.2745428 3.4234936 4.2771196	Phaseic acid anion is a monocarboxylic acid anion that is the conjugate base of phaseic acid; major species at pH 7.3. It is a conjugate base of a phaseic acid.
82146	1.7494674 4.581772 -3.6553445 -3.525098 -3.9881473 -4.1342797 -5.30846 4.3733444 -1.194777 5.2498965 9.20506 -9.619657 0.43397915 10.607728 5.424685 -1.419652 8.978907 -0.3877881 -7.643918 3.2664986 -3.5351741 -7.3197265 -2.0864449 -5.2606063 -0.9620057 1.0033537 -0.9864767 12.191237 -2.9803815 -9.637078 -0.32298365 -1.1671176 1.3184533 6.0490365 2.9853952 5.3030047 1.778074 3.4952316 -1.6715363 0.515075 -3.3840399 5.1159577 8.575235 -8.224714 -1.12931 -0.8357161 6.1019034 -3.5267951 -0.4606795 3.2503138 6.8745317 -4.5368614 3.340895 4.0947275 -0.81110764 2.832351 -3.7998996 -1.3205671 -2.3711343 0.49335158 2.716544 -2.2320457 -2.9571922 6.859481 -4.2631083 0.27389017 0.74660885 3.2982533 -0.6456556 0.3687216 -0.030628204 0.618217 -5.3800282 -1.5095882 -0.30639648 -3.0814507 -4.359059 6.321091 8.512361 7.723257 1.1687987 -3.6382565 0.8677817 4.412324 -0.44320095 -2.4774575 -1.064065 -4.1825027 7.6717887 -2.0916584 -0.04077756 -3.9250283 -1.3712877 2.66818 2.9308162 4.310377 1.9448737 0.16716766 -8.41799 -1.265756 -2.1772864 -10.003532 -5.735801 0.05787155 3.4105296 2.5473838 -3.5170312 -8.171728 0.030543178 5.1239953 -3.4873695 1.0448413 -3.283355 -4.1357875 5.587802 -4.0493827 4.854509 -0.14380722 1.9589958 9.17644 1.685108 0.56033474 -2.0772376 -2.065026 8.449285 -7.374245 6.675009 3.2820976 -0.85464334 3.9242592 3.2168484 1.1457407 -11.443878 1.284153 6.6709967 4.8136816 -2.2707195 -1.4677441 6.868612 8.797677 -5.2638507 -1.3503904 -1.3864759 2.714899 6.3464975 -10.328208 -6.3013973 3.0770624 -5.882273 1.480877 2.0576062 -4.883022 -11.799025 2.5733666 3.1964433 -1.690396 2.8168669 2.8675296 2.6764195 -7.5966244 -0.40106887 0.59063166 -4.1767664 -3.060424 -0.93152213 -1.8656534 9.087044 5.0216117 -6.828258 -3.807159 1.0569891 0.95992327 3.916171 0.5623527 0.4295572 -2.735558 2.3487298 4.0308146 -3.0724106 1.7862875 4.372282 0.22725073 -7.2510276 -2.0988522 4.2171664 -0.1953974 -11.995989 5.0134935 -1.2379338 1.5503534 8.908558 0.11572027 0.3054492 -3.6939166 -1.7284813 -3.1374145 5.909256 -2.1111732 0.84547585 -0.5823857 0.99988526 -4.883309 2.2813914 6.0776377 -0.71967244 2.7981546 4.979842 -3.7223485 6.961974 4.1205077 -1.9859338 7.721161 -0.3088845 -2.1319013 6.7708926 -0.9892383 -2.003143 1.6094853 2.5619664 -0.5325403 5.5823946 -5.7065277 -9.529356 -2.3500173 -6.991969 -1.3120863 4.7358036 -0.20963684 1.9365625 0.27507955 2.1104093 10.5306835 1.6032149 -6.457244 -0.6706149 1.1447244 -0.93678844 -0.40204996 -0.87403816 -5.896889 -0.39250395 -2.9839606 -5.7728977 2.058842 -6.207677 -4.3634434 4.2066493 5.2400084 -6.4036517 -0.31593314 3.16006 6.4106684 3.2093475 -1.3508638 -3.234976 2.784467 4.7909784 -2.1644363 2.872355 -7.401011 -3.7572052 -1.0984784 -8.047112 2.034993 -8.689627 -0.95248723 1.3683735 -0.6782754 2.3276753 0.38419145 1.9966325 -2.126485 -0.079114735 12.034166 7.6798325 -6.472397 1.2484841 8.329364 -1.7270331 -2.6479406 -11.575306 -5.2879677 -3.0939155 4.8293033 1.3561013 -4.047749 -2.3476272 1.2625743 6.8258886 1.9533877 4.6419296 0.95172405 9.67581 -1.05192 -2.0435004 -8.099707 2.198368 -0.29616222 2.1734345 7.105348	Bexarotene is a retinoid, a member of benzoic acids and a member of naphthalenes. It has a role as an antineoplastic agent.
21125569	6.1133237 12.16027 1.9359198 -1.8946574 4.0942316 -14.064932 -5.106095 10.080756 7.5022883 6.7404146 8.235251 -8.956612 -3.7451067 9.639246 4.3219395 -3.050655 1.9704666 -0.37873846 -17.37706 6.2647166 -10.31305 -7.8483033 -13.2162695 -3.3157315 -9.589342 1.3844777 -3.2081692 7.71055 -1.1409271 -8.017071 0.68989545 1.4337262 2.1977324 3.915394 11.8201685 0.68712485 2.2245686 7.8403344 1.0735669 -4.264298 -8.40046 2.1395497 -1.2446412 -3.505272 -6.6224427 1.4970572 4.8990073 -0.7543253 -0.1849379 1.3697569 10.967665 -5.037171 6.886563 5.100837 8.144125 -3.7837372 -1.5134909 -3.6490653 -7.8642807 -5.8937106 2.6904602 -3.6072683 3.0131817 4.770973 -2.3101509 -0.8216027 1.9622594 1.0465729 3.0471046 0.5043981 0.05374351 1.9821732 -9.693416 1.9233229 -0.8851937 1.2878828 -10.32756 6.714812 3.735589 2.8627365 -1.7543947 -6.183277 1.2004877 2.8545992 -2.203354 0.08658758 10.147678 2.72599 7.1026053 -6.223215 -2.1768997 -2.3991036 2.5069647 -2.8679032 -5.893251 1.1268249 7.7790737 -1.7878739 2.1178627 -1.792604 3.8834643 1.9475677 -8.094803 -0.38645765 1.679489 -1.9459994 3.0713482 -3.274779 3.843144 9.751959 -8.55103 -1.5438937 -1.6854639 -2.249494 13.235806 -0.6038524 -0.39468214 -1.2578673 11.354039 4.4448376 11.435267 -2.4433444 -18.10311 0.6685368 8.24332 -10.834483 16.130453 7.265623 -0.919835 8.706079 3.2004502 2.418096 -10.949042 9.786931 15.462254 2.7516325 8.037638 -1.8330853 10.719957 9.649002 2.6635537 -2.40627 1.5977633 7.3902016 12.675599 -6.7474003 -2.2293122 15.56176 -11.78917 1.5167199 9.739513 1.9873924 -15.207486 -2.9588544 -1.7354782 3.1022103 11.062328 10.594181 9.031814 -4.3293877 -4.037569 0.036284093 -13.729287 -3.5712748 1.8488439 -9.175275 16.640562 4.3923388 -7.2203727 -2.1674674 4.4462523 1.5247757 9.046642 -6.3977537 1.2044295 -3.0926518 7.58634 1.302171 8.264638 2.362056 -2.5799446 1.4412981 -1.0697792 -4.9195514 6.329401 -2.4349077 0.09363675 -2.9652622 0.13578005 -3.5121298 9.561684 4.0396895 -0.1231882 -0.99105066 -6.078482 2.0793834 -1.3916471 -5.2643023 -3.5745492 -0.8047601 -1.8642454 -5.0709043 6.937117 9.213398 4.8641453 3.9652877 0.9645002 -4.8446937 8.05298 8.23507 1.7069377 2.388372 -1.7148054 7.044553 -2.791677 6.4998784 3.8226023 5.1910586 4.0242515 -1.8602064 -1.9464301 -13.437141 -4.5599065 2.4971933 -5.796306 -8.586209 -1.1566094 -4.7912955 2.5289483 -4.9311333 -1.5678719 6.8728766 0.8823627 -0.31312165 -0.54081476 0.85353875 9.2606 -3.1066437 -0.24445367 -3.8985481 2.4219193 -5.071408 -3.5461383 -2.059349 6.9576035 -0.22497715 1.0827246 -2.1523225 0.42455566 -3.4602456 4.8547316 4.0239096 4.6764402 -1.1587303 0.8160205 6.997379 -1.3798909 -12.428979 -3.7456071 -3.1086402 -2.8536084 -1.6627885 0.10786939 1.830256 1.6931288 -3.829204 -0.7432268 1.3714863 0.7460605 0.36669552 1.0049529 5.782221 7.208242 -3.9704788 14.057282 1.6901181 4.5389395 -8.557459 -1.1993197 3.5121193 5.178361 -7.180475 -3.5164063 -0.32151064 3.558129 -9.8757515 -0.4009561 -6.564471 1.3195722 -4.463249 5.203588 -0.09117913 7.0798526 -4.799864 1.8354751 -6.2057447 -4.013902 4.206207 0.3554598 3.8353472	DADP(3-) is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyadenosine 5'-diphosphate (dADP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dADP.
25243905	7.8758926 24.854752 5.1210804 -2.6422837 10.415749 -31.76762 -7.1905327 18.378647 18.19593 11.388907 14.320303 -18.869514 -9.230153 19.683704 10.106109 -7.3197937 3.6362996 -3.172519 -37.516743 13.544827 -20.845964 -16.576292 -26.038652 -6.8668666 -19.21785 3.7474866 -6.291569 14.607612 -1.571054 -16.482979 2.7118118 3.308331 4.6636834 8.749122 25.782427 0.6112224 3.6275551 16.222704 4.812975 -7.47551 -17.060286 4.5939026 -5.511285 -8.100869 -14.450507 1.3288013 8.170379 0.681327 0.17375484 6.822387 22.695372 -7.480647 13.845438 9.519844 19.696434 -7.488993 -3.6620936 -5.5262856 -14.903215 -11.964453 4.5562353 -9.088726 7.335944 7.054436 -7.297458 -0.26073352 5.4157686 2.1837375 5.136236 1.0539469 1.4916675 4.001668 -20.19372 5.2940044 -1.874814 2.5734894 -21.78686 14.600164 5.4669256 6.3547263 -4.0955744 -11.581 0.5048567 6.3931255 -2.5598826 1.3795983 20.14641 7.038116 13.27077 -13.222704 -4.5880594 -6.005437 5.2800446 -4.2690444 -10.615946 -0.78537166 15.998446 -1.9569433 4.9505277 -2.287243 9.387547 5.344809 -17.71371 1.3560655 4.64328 -3.6865723 8.378225 -3.4177077 7.640263 18.929888 -16.956207 -1.076184 -5.2710304 -5.7255425 26.422796 -1.569842 -1.833635 -0.9276215 23.553303 11.11972 23.385593 -3.739869 -34.774006 1.3120289 15.902176 -24.613747 35.33006 15.640893 -3.9643881 19.86689 5.967127 5.404292 -20.643177 20.63818 34.620148 5.515422 14.200146 -3.5016513 24.869246 20.724472 3.3047938 -6.220215 5.150221 14.521739 29.5739 -14.556863 -4.497473 32.228306 -26.55593 2.1001182 20.933224 3.5388463 -31.291098 -2.4701447 -3.5328424 6.743888 23.597937 21.50372 21.367847 -9.979605 -8.9906645 0.90571564 -26.72053 -7.292148 7.7882094 -17.782251 38.29287 9.173684 -13.292542 -3.6997738 9.982085 5.474987 18.406889 -13.324179 1.7592812 -5.5454183 16.292988 2.4689121 13.602947 3.891613 -7.5080595 2.1076627 -3.7437592 -10.530344 12.769265 -4.8400073 0.7463628 -6.352364 -0.2571447 -9.281927 20.418734 7.352051 0.80509484 -0.26654434 -10.714315 4.0217996 -2.7322016 -10.772491 -6.081999 -2.575735 -3.64078 -10.754611 12.804608 20.529678 9.644842 7.851534 0.6951961 -9.457191 15.226544 16.87625 2.8678136 3.6277611 -3.7406478 13.667738 -6.8451385 14.610144 5.3313885 11.314258 10.410495 -4.8572555 -3.651801 -25.757458 -8.535829 5.0574656 -10.882282 -17.087791 -4.2651544 -9.652496 7.0650663 -8.028611 -3.171546 13.659673 1.3912017 -2.1914976 -1.6982574 0.8501848 19.267593 -5.1043463 -4.169044 -7.3244305 4.093047 -10.248735 -7.2140718 -5.4349556 14.665577 -0.32328105 2.7120383 -7.567396 -0.3699361 -7.148084 9.280951 9.393493 8.956811 0.31928283 3.45117 16.535162 -3.7463858 -25.757927 -8.805978 -4.5988655 -6.6848755 -4.9805226 1.6851122 2.9159255 5.1642637 -7.2231746 0.8845105 5.450062 2.3155532 -0.1875073 1.2962337 10.53487 13.341391 -6.5799627 29.08097 7.1956716 7.0284963 -15.773899 0.23528424 8.66073 9.915424 -13.432454 -7.205157 -1.2693058 10.068305 -17.701525 -1.5893357 -14.276024 4.660944 -8.555619 11.127643 0.02707997 15.222218 -10.1874695 5.9896564 -13.58737 -8.876564 6.484108 1.4405557 7.3864865	P(1),P(4)-bis(5'-adenosyl) tetraphosphate(4-) is tetraanion of P(1),P(4)-bis(5'-adenosyl) tetraphosphate arising from deprotonation of the tetraphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a P(1),P(4)-bis(5'-adenosyl) tetraphosphate.
18766914	-3.3592143 0.98127025 -0.7307099 0.26279306 0.06718482 -2.8254158 -5.6271644 -2.5037577 -1.6843832 2.741749 7.528529 -7.413708 2.0797644 9.153778 4.634697 -0.3719114 3.4671433 0.39266184 -9.6038475 6.1452503 0.22285214 0.4951796 0.6087257 -4.1210723 -2.1264336 -0.31890503 -2.2048078 6.5706286 -2.5378604 -2.4188588 1.974909 -0.42463216 1.7153568 4.4291778 0.8561367 1.9586005 -1.2354507 3.0988188 1.9143882 -2.5938408 -0.24602035 2.5501354 -2.9529207 -3.8007464 1.6600602 -6.331392 4.541053 -5.737682 0.746851 2.3552356 4.7055798 -3.0782754 2.5307646 3.2440338 0.871843 0.5441532 -2.8035736 -1.7479542 -3.3920255 -2.2155762 -2.7383802 -2.1660936 -2.8723984 5.8163376 1.53554 -3.4244153 0.13444984 -1.0209186 0.87119997 2.9317946 1.2456453 -0.36884692 -2.1989899 2.4723804 -1.9990395 -0.9554488 -5.6088424 5.6819334 5.0458755 6.473579 -0.6130353 -3.0835373 -1.726584 2.8575373 0.14512244 -1.1215183 -1.6387019 -2.6124766 8.266895 -1.7397957 -2.361547 -1.4692132 0.695974 -0.1461046 2.6424232 1.2035486 2.6815193 -1.3214252 1.2397608 0.25193164 0.41970313 -3.0576718 -3.648526 -1.5296365 0.5257512 3.633677 2.6386354 -7.2692237 1.171848 4.538748 -3.7625043 -0.57113075 -5.1676316 -1.2695801 3.4902596 -0.47657317 1.0408213 0.100142315 -0.10387182 1.697958 4.288739 -1.0495722 -1.2823622 -0.32273415 5.7726684 -6.820514 5.819553 3.194043 -2.5142734 3.723803 2.931199 -1.4276869 -4.9113293 2.2929354 4.434055 0.46888545 -0.029041557 -0.70445824 2.4425998 3.9204876 -4.509531 -0.36518162 -0.45638758 0.46882293 6.1145563 -4.5281153 -2.3081908 0.96968186 -4.0291862 2.6379385 3.9382763 -1.5856984 -6.5691576 1.6319076 -1.0552695 3.6097572 2.6433249 1.0497918 3.46007 -3.422134 -5.1306434 -0.51066846 -2.6682787 0.1445121 7.863828 -2.901848 5.735208 5.492861 -2.073106 -1.7284521 2.3927588 1.6007847 2.958853 -1.34379 3.2008436 -1.6395519 4.569756 2.4345706 -5.0783687 -1.3426582 2.9039462 1.2456068 -1.5987998 -2.8488972 4.288387 -1.1982784 -4.641171 1.9766207 1.2327071 1.646238 2.6058648 -1.2784535 0.80390453 -1.2326142 -2.6519737 0.5991147 0.8492819 -2.1380208 2.3292239 -1.2782038 1.881904 -2.7075815 2.8009598 1.3884623 1.3692582 -0.89725477 -2.2624755 -0.2378041 2.7391448 2.3471138 -3.9854553 4.4245105 1.8605196 -1.3310678 3.468185 1.9483298 -1.3807627 5.5623956 1.1256748 -0.92398244 3.1809988 -5.76753 -2.6572044 -0.048318833 -5.627118 -0.54892004 5.373678 -2.6353784 -0.2595348 -2.2199612 1.6660482 7.017079 -1.498611 -2.9345565 -0.8473577 2.6531556 -1.6513073 -0.2670495 -0.67450285 -0.58822286 1.9078395 -3.5919504 0.5382695 -1.8227689 -0.5137118 -0.7402746 3.7914047 -1.7118993 -1.3817981 2.508501 -1.8120416 2.6841235 6.074644 0.12705247 -2.0462823 -0.19937299 0.44035804 -4.9285736 0.609636 -3.198008 -0.63368946 -3.711458 -4.157222 1.2246804 -2.7943425 -0.4613932 -1.6860015 2.0975678 0.3229145 2.447379 0.3670895 -3.6241016 1.8816682 6.2957 7.078718 -3.2534091 3.7158315 4.4700036 3.725296 -1.2559725 -6.500736 -6.1531954 -8.376486 3.6030905 6.4154763 -1.5753989 5.0355263 -0.08112852 2.9410653 -0.46131545 1.3848529 0.89082605 6.027235 -2.7151892 2.9015582 -2.050511 -1.4749753 0.7933099 2.3907318 4.4642572	3,4,5-trimethoxybenzyl isothiocyanate is a member of the class of isothiocyanates in which the substituent attached to nitrogen is specified as 3,4,5-trimethoxybenzyl. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It is an isothiocyanate and a member of methoxybenzenes.
25164064	1.7785825 5.206607 -4.539034 -4.21156 -3.0438817 -6.945744 -6.78612 6.463202 -2.7530823 9.448123 13.362821 -14.085572 1.1008536 14.666455 11.180433 -8.386526 8.000951 -1.1628997 -14.251667 3.4266956 -5.4971642 -11.68077 -3.7669528 -4.780302 -0.80028063 4.194273 -3.97055 12.005305 -3.6285613 -17.01644 -1.6764511 -2.8582697 0.007482767 8.750236 3.9668157 7.581109 -2.9173064 9.278565 -2.5587504 1.9309803 -5.6893773 0.04071145 9.359284 -11.251456 -0.62810105 3.4666114 8.5771885 -7.5153275 -1.3202114 0.4636558 9.880011 -8.170301 10.880815 8.992081 -0.14675887 5.3201613 -3.8605015 -2.82879 -5.1977687 -0.6064935 4.713873 -5.241664 -4.930642 6.892321 -4.6367483 -1.5878401 3.274041 3.783001 -5.9735107 -1.0467129 1.7406222 -4.266351 -8.481097 -2.1998723 -1.9394815 -5.580398 -3.0330176 7.383803 13.744354 11.472164 5.3803005 -4.166763 -3.446298 5.8627973 0.63517463 -0.7918856 -0.6137345 -0.051134698 8.679114 -1.9828153 -2.0582504 -1.5764778 -2.4903347 -3.262559 2.2130084 7.1059995 2.594258 3.0163298 -6.188217 -0.0029295534 -3.5855582 -14.199378 -6.714821 1.8124315 -1.2766744 5.0164933 -1.3149259 -8.871324 2.1861126 4.6114407 -10.427724 3.5086875 -6.5026507 -8.414803 7.9192696 1.0050218 3.116329 -2.1228373 -0.15347406 13.994787 11.726891 -2.508507 -3.7703366 0.32329828 10.440479 -14.883596 9.61821 5.278189 0.84208524 5.583254 6.7548685 -3.3341012 -11.0761 -1.8178504 10.474259 8.484814 1.7743553 -3.2081473 10.014321 8.803074 -9.643329 1.73474 -1.3311566 0.6777257 9.347604 -11.073421 -7.2924166 2.7528794 -5.0162444 -0.1655268 6.069045 -9.967239 -18.851906 1.8436085 0.233287 -3.8878124 3.2945786 1.3453733 5.1972737 -6.274287 -0.23879126 3.4626498 -7.464372 -2.0463095 4.1960163 -2.723177 12.793406 9.024026 -6.966798 -0.91227674 5.678049 4.2974315 4.9626803 3.400497 2.519179 -4.8340335 6.4577374 6.3339934 -5.827948 1.3100753 4.6819243 1.3350348 -11.809527 -7.628943 3.7978828 -1.2585881 -18.54385 12.388355 -1.056883 2.982071 13.462649 5.400451 -1.3010347 0.5923499 -2.6797502 -5.919247 7.776511 -2.7061644 1.237767 -0.064282656 2.1881397 -9.618725 4.033525 6.890477 -1.4571173 2.3675044 5.078359 -3.4013426 8.740418 3.8748806 -4.730751 13.527184 2.6280065 -2.9175596 9.775196 -4.064191 -1.4722899 3.8235478 1.4837198 -1.0627193 4.8460746 -10.38794 -11.091719 -0.9405984 -7.542359 -5.1520405 8.756246 -3.1869516 6.049695 -3.47138 5.6411843 13.560022 3.4058993 -7.3909683 1.3685517 0.74176717 -0.31970942 -2.2539976 -0.47563845 -7.0764904 0.027865488 -4.9485493 -9.023804 3.9360285 -5.7887435 -2.9120505 9.001815 6.0842814 -7.4436383 -0.5158762 4.552974 7.2890773 3.9417813 0.32885158 -3.3086474 -0.9319919 6.6774373 -0.4966019 1.60032 -12.449812 2.9024777 -4.3619943 -7.5073624 5.331526 -7.5695524 1.2620251 2.372892 0.7538276 4.6715946 4.1728306 3.3909092 -2.7446873 4.89638 20.448605 10.630496 -5.497422 4.540314 12.781569 -0.32359248 -6.5342884 -13.660789 -6.99627 -3.683542 7.495186 6.84985 -4.0232477 1.6999769 0.55640626 9.422411 4.062207 10.470504 4.033344 11.385064 -2.281954 0.5274159 -10.495736 3.4026988 4.2888145 9.281202 5.701895	ATTO 635-2 is an organic heterotetracyclic compound and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 635-2(1+).
21593622	7.6400642 9.434454 2.0915384 -2.1535494 -4.977784 -10.222416 -2.97893 -2.7950683 5.532133 8.786465 7.668601 -8.343455 -5.2029533 13.056978 2.9024496 -0.1946157 16.512949 -4.390198 -15.379185 9.971466 -4.7876196 -13.556229 -13.433133 -0.9873799 -11.476437 2.56824 0.4948493 14.169578 0.52972776 -5.7060804 3.296883 0.83849275 -0.44860828 9.611559 17.232817 -2.3926396 -2.7985928 8.470715 -1.6961236 -0.23145238 -11.317465 4.1816316 13.440579 -1.84022 -3.2866213 -0.9774475 0.3182268 1.4161091 -5.805017 10.129325 9.707465 -5.8894463 4.9140716 1.9352646 6.3610883 10.693362 -2.5830283 13.021702 -2.1677723 -0.9976992 9.658333 -10.165197 -3.6223269 15.877816 -5.3604426 -2.5150857 3.0258508 4.47353 2.691708 -6.950695 -3.8723059 2.4494143 -9.066712 -1.264622 5.383174 -5.966857 -5.109979 16.175093 2.8478422 5.967531 -7.343392 -6.3148403 -3.5286634 9.77304 4.6673117 -6.5165544 5.8593545 -3.45525 13.156811 -4.3609157 4.8570704 -0.9022321 -6.5104265 4.721039 -3.358772 3.5357351 2.349351 3.039406 -6.66004 -2.930057 6.720128 -9.326349 -12.318062 1.3587492 8.089531 7.693115 -6.1005707 -7.239093 -2.8928876 10.114796 -8.359308 7.873212 6.851775 -1.1636889 13.599639 -9.331792 -2.575877 -2.1356113 10.269698 9.979677 4.421948 5.5556746 -9.662299 -4.7763844 10.651327 -15.734668 12.62954 5.0627203 -6.3511767 9.867412 -2.010068 2.813557 -15.329369 7.4617124 17.738272 5.0431175 6.564733 1.7122293 15.94757 11.10942 -7.9764266 -0.08590187 5.48982 6.513726 9.3735485 -7.7943554 -11.074852 12.311401 -7.357474 1.2068503 -2.9570754 2.5814157 -9.282659 4.270561 6.1821213 2.2633185 11.052451 8.931272 13.375178 -5.2061286 -10.725862 2.1026077 -8.580919 -2.8625402 -9.413001 -1.285122 21.171574 4.0403724 -7.5315814 -4.0904255 1.9419265 8.727187 4.2149997 -2.828338 -3.9027307 -1.0516987 4.368863 9.7373 -3.3872294 3.3941433 -8.521168 4.2029386 -10.714206 1.6046158 6.6461935 -1.5871762 -2.854888 -3.239927 3.5801585 0.5412149 11.36049 7.109349 5.687039 -4.294613 1.5669243 5.482823 9.148486 -1.603646 3.8203936 3.8504016 2.9472425 3.054065 7.1843824 13.109372 6.079054 1.9550118 4.9923587 -0.8128947 3.0190423 9.526833 2.3617208 -2.1226454 -9.156288 -8.835639 2.6053374 3.6565042 -1.303374 -5.8579445 4.9593077 2.3106968 4.9096084 -4.1902103 -4.1791215 3.1646729 -2.2768822 -12.553157 -7.729855 2.431564 2.4344115 8.927557 -1.6511865 0.09677553 5.4008746 -1.6951715 0.8699458 4.5917015 7.2697034 -0.016071156 -8.566217 -12.878867 -5.4204884 -2.9930232 -7.1683254 0.8565846 -3.3709176 -2.3718135 -1.001825 2.7104828 -4.7907143 -4.616991 4.2987695 3.799366 -4.907539 3.9689627 4.8578215 12.450259 5.136896 -11.383896 -0.49494296 -0.25626227 -12.07574 -1.2053818 -3.773118 -0.7878429 -4.8640575 -7.2752953 6.0031643 0.14297122 9.207043 -3.2031593 -0.8469112 1.2764136 -3.501385 10.641317 11.177033 5.317747 -3.4834611 -0.40898073 -1.367185 -3.742362 -10.381158 -5.6035624 -1.9650191 -0.7115454 2.5127866 -9.234437 -13.152033 -2.70676 13.1425705 4.2880735 6.1993227 -5.3023443 19.118343 4.8528724 -1.8371174 -16.520424 0.4376598 -6.9827476 5.742237 9.043152	Steviolmonoside is a beta-D-glucoside resulting from the formal condensation the tertiary allylic hydroxy group of steviol with beta-D-glucopyranose. It is a beta-D-glucoside, a monocarboxylic acid, a tetracyclic diterpenoid, a bridged compound, an ent-kaurane diterpenoid and a diterpene glycoside. It derives from a steviol. It is a conjugate acid of a steviolmonoside(1-).
12986	0.9361211 0.849273 -0.12982768 -1.4120697 -0.8404262 0.24958105 -1.2504635 0.80472624 -1.8010842 2.6080034 1.3648646 -1.5692344 1.0028956 0.78538984 -0.24385412 -1.1008561 1.5855807 -0.9522622 -1.4145277 -0.415535 -1.1508797 -1.7100062 -1.3012999 -2.1466498 -1.1730976 -0.2792024 0.5667731 2.7030835 -0.64510053 -1.3680683 -0.09026859 -0.8763029 -0.7543649 1.0183553 1.4659599 0.6297733 -0.6256069 1.8621904 0.10628666 1.0853336 0.3825021 -0.60443574 0.94118804 -0.662268 -1.1425745 -0.21936682 -0.15187716 -0.049382582 0.32861483 1.271277 1.5356936 -0.52465796 1.4511129 1.6117994 1.099082 -0.03944096 0.5791604 -0.14872295 0.15487838 -0.5883395 0.13848683 -1.9065808 0.45253262 3.3908324 0.42701834 1.1425693 0.32653412 -1.2179478 1.5982356 0.19841336 0.47443706 0.90772116 -2.3028374 0.077266276 -0.27250347 -0.40950093 -1.7777121 0.9197272 0.6965257 -0.11098924 -1.7610359 0.056343213 -0.13073783 1.8138071 0.8347659 -0.42752457 0.82727796 -0.18991536 2.368055 -0.47092533 -0.09173563 2.046881 0.8107663 0.9571035 -0.30487788 0.15011242 1.1818271 -0.4067672 1.2274557 0.14952126 1.3595545 -0.3561867 -1.4840698 -0.39094448 -1.7611576 1.0827203 -0.72933894 -0.353002 0.51747644 1.9081283 -0.77072793 -0.30791724 -2.2036538 -0.10261339 -0.9583391 -0.45365244 0.046243243 0.63914627 1.4128737 1.5726149 1.3123884 0.5144665 0.37702334 -0.37449095 0.21038985 -2.2653024 1.3030127 1.2776146 0.19163555 1.246931 1.7952437 -0.6167069 -2.8036213 1.5537151 1.4712219 -0.06399453 0.016093895 1.0661426 3.9551065 1.0182757 -1.8349134 -0.1394751 -0.7856718 1.8233088 1.5423471 -4.1724086 -0.28940836 1.0190799 -2.496225 1.3718033 -1.4008627 0.23946829 -2.8969884 1.6631343 1.0877116 -0.8519759 0.67234874 2.8524923 2.9432971 -1.0720788 -2.3948245 1.1201751 -0.501189 -2.6485019 0.03164494 -0.1150082 0.50374186 1.9562619 -1.6814195 1.4273272 0.5782784 2.1637242 -0.53312236 1.0725564 -0.72536874 -0.5438141 3.0015814 1.8957884 -0.9314249 -1.8174772 1.125566 0.54465145 -0.8219138 0.14615247 2.4882958 0.06885825 -2.5176697 0.24254727 0.6353016 1.064178 0.8551401 2.8222558 0.14975616 -0.5042297 0.033210456 -0.45483828 1.401137 0.9125421 1.0010629 0.9231522 -0.80384326 -0.62181044 0.9963602 1.3487401 -1.2164149 -0.8905773 0.50506014 -0.24681564 0.7254139 0.95635587 -1.0558126 0.5843823 0.4125721 -1.8356737 0.68778926 0.079505004 -0.6989676 -1.3521601 1.8691278 -0.009115057 -0.44351968 2.7527757 -1.4534165 1.6510067 -3.6418757 1.3922857 -0.9284667 0.98822796 -1.5159495 0.7561265 0.013874784 0.018549576 -0.107045114 -2.5340185 1.2966261 1.0177923 1.350777 -0.6546923 -0.76571894 -1.0567468 0.24520287 1.1229378 1.4467571 -0.94685674 -0.121668324 0.038777445 0.27448896 -0.09419518 -0.6956469 0.6973256 0.6635425 0.5169681 -0.45071766 0.078460515 0.9876675 -0.41283992 1.544925 -0.7660183 -0.58237153 -0.7866745 0.29710907 -1.0882308 -1.1969376 -1.7812855 0.013523161 1.366293 0.5108975 -0.64156044 1.4060603 -0.54727423 -1.7071977 -0.7033479 0.9484676 0.832485 -0.23329893 -0.41157562 -0.510455 0.79602534 1.1953871 -0.6305669 -2.8048172 0.71266794 -0.9374032 0.13718712 0.7929467 -0.35206747 -0.20820303 -1.2774767 1.4572098 1.0027363 2.4041026 1.0116342 1.9246902 0.093949065 -0.13695206 -2.7232645 0.64531076 0.6632605 0.18462534 1.4812275	2-methyl-1-pentene is an alkene that is pent-1-ene carrying a methyl group at position 2. It has a role as a human metabolite. It is an alkene and a volatile organic compound. It derives from a hydride of a pentane.
5281127	2.1413302 3.3008678 0.8979029 -5.6236167 0.67574847 -3.3148577 -2.404931 4.3855906 -5.2404647 3.7782822 4.728394 -6.5270844 2.1316092 -1.8347839 -0.9314906 -3.8288982 0.66179794 4.852495 -7.698936 -0.2848674 -3.0124626 -2.5742779 0.5223357 -10.621838 -2.1095285 5.9544415 0.6995521 7.804518 -4.939144 -5.0600805 0.17886484 -3.9344068 -0.344157 5.394962 6.441173 5.5407743 -3.4823956 11.034883 -1.3695751 6.2757893 -1.2426813 -7.0725355 -0.4397268 -1.7604728 -8.478103 1.081806 -1.7516431 2.462677 -0.9486628 4.7056813 5.445408 3.5095503 5.3532004 5.541381 2.8184803 -5.845972 0.49848387 -1.0801977 1.1393445 -3.2267084 -0.76839757 -8.891764 0.38313636 10.74795 4.382649 0.62106365 -0.28612313 -1.1359305 3.463258 -3.184219 1.1267915 -1.4723825 -3.8922005 3.9345915 -1.426615 0.43887985 -0.9798832 5.2136326 2.0526273 0.9095099 -4.966457 -1.3167808 0.8411208 6.8463306 1.4765763 -0.50891536 1.1178339 1.9545189 9.365527 -5.698157 1.9863468 5.4501777 5.8417225 -1.108398 0.27371693 -1.1356579 0.7160678 -0.21216406 3.9812982 5.2621355 3.7453194 3.0349116 -4.6180973 -0.8403019 -7.115482 5.1161656 0.7103498 1.0590928 3.5003831 6.9782414 -3.7762191 4.5314755 -7.683306 -2.416629 -0.3115546 -0.405979 -1.7186255 4.2113495 4.768298 8.372152 9.645855 2.7998152 -3.1692827 -0.3458389 3.7300804 -12.675069 5.6391144 9.137323 -0.48522395 5.7652287 9.366555 -6.2341747 -3.3674362 2.6557636 5.8075533 -2.6206355 3.6399863 2.202464 11.643641 0.70017177 -5.306264 1.2980053 0.7324468 4.2623835 8.452086 -13.178613 -4.8091555 8.495191 -7.313562 0.91058767 1.2375917 -1.0876333 -7.0406885 2.6966426 -3.641478 2.6931453 4.2224693 8.330742 12.482104 -1.0961255 -9.488364 2.8535178 -3.9550443 -5.768317 6.384288 0.48413464 4.3603625 8.374327 -3.9946637 5.8952756 3.1646416 6.718962 -0.60290956 1.6891806 -1.890398 0.1102751 11.137601 3.8415525 -9.414927 -9.153601 1.3108268 0.9581806 -4.0584707 1.2413176 6.7030287 4.0742435 -2.7681727 -0.08490278 4.066782 7.2786326 2.1190763 10.507459 -1.8371161 -1.1477897 -0.06983631 2.2392974 2.4001882 5.5124774 5.0016103 1.4208293 -5.175945 0.073825434 2.5906546 2.651314 0.82222515 -6.352553 0.9946234 -0.5625447 0.9886782 0.19249687 -3.6438282 0.8677621 4.7920685 -8.606127 2.4886029 -2.6484208 -5.100719 -3.059195 7.3593874 -3.3130107 -3.2319934 6.4143744 -5.141387 4.686054 -14.981719 2.5751517 -4.5918045 0.5230199 -5.2815366 5.6452374 0.91473657 1.2640989 -4.001559 -3.8505657 0.6415662 0.6829772 9.1904 -0.43368036 -4.301268 -0.6987845 -1.6720892 -2.3154488 2.1288135 -1.3239006 1.7217828 2.5009568 1.7452886 -1.6247871 -4.083638 7.1138716 6.073537 -1.1100768 -1.7273606 2.0246866 1.7275554 -3.0963988 6.5773344 -5.5404024 -6.210374 -4.492828 1.7762034 -5.18149 -1.8372737 -3.2852926 3.4840627 0.67529416 1.9938493 -5.733666 6.4314384 -2.732109 -4.750797 -3.0056539 1.6499155 2.7000031 -0.6106893 9.477001 -3.3407245 -2.2294455 5.4371524 -4.3246965 -5.6623845 0.96450627 -1.8968849 -2.0757613 6.698545 3.8595936 1.3111043 -1.5973302 5.963948 5.586688 6.894913 1.461727 4.7018056 -0.34335756 2.866838 -4.8884816 4.7504826 0.024833657 3.457589 4.1483335	Vaccenic acid is an octadecenoic acid having a double bond at position 11; and which can occur in cis- or trans- configurations. It is an octadecenoic acid and a straight-chain fatty acid. It is a conjugate acid of a vaccenate(1-).
71464551	0.98569 3.7962906 1.2258239 -7.048424 1.3114821 -7.853591 -2.4844744 4.0812545 -5.2287097 4.0460415 6.2952023 -7.707738 2.0725646 1.0835578 -0.65465176 -5.3237767 -0.06526478 3.8181703 -12.503498 2.040453 -4.028401 -6.295798 -0.46306467 -9.910958 -4.030595 6.8170753 1.1088852 11.5515995 -4.746882 -9.15264 -1.4642365 -7.21939 -1.2856712 5.7334533 7.6840744 7.3155813 -3.4489474 14.300674 0.35941318 9.576109 -3.60532 -5.972408 -2.054379 -2.1381872 -12.391336 2.1520648 0.5292316 1.3837826 -1.7529202 4.1228023 8.185565 2.3331127 7.8656406 3.9047935 6.5831494 -5.7207885 1.7068634 -0.60040915 -0.6471954 -4.4529767 0.54328394 -9.680694 2.1328475 10.082353 0.8501593 2.589109 2.3023186 -0.27607918 5.630424 -5.2840414 1.842371 3.015235 -6.671828 4.4395647 -2.364165 0.7776833 -5.98814 4.4144106 2.583722 5.098285 -5.5740438 -2.5142052 -1.2542596 6.833844 2.8092973 -1.8512818 1.5677605 4.459534 9.230177 -4.061557 -1.173948 4.520963 6.6030293 0.124561235 -2.1832087 0.77699715 3.1048987 0.0234247 2.5877895 3.6987476 4.4734287 1.3620224 -4.330454 -2.8767788 -10.736748 3.0667539 -1.447806 -3.3297665 4.7738814 9.406087 -6.3962107 1.8739496 -11.233197 -1.9497368 1.7286114 4.0477467 -0.73408556 5.092347 4.2647576 7.826522 11.427966 0.08700128 -3.184776 -0.6129056 3.276879 -18.33905 10.447277 14.484637 -1.5524567 7.431952 10.407496 -6.632514 -5.1939273 2.8928115 6.6870294 -0.70419806 2.7442625 1.2445123 16.311428 1.7059422 -6.377885 1.5804377 1.027162 5.6020136 12.11023 -15.341254 -2.365354 9.332524 -8.1651945 0.5542122 2.3515084 -1.2842534 -12.89193 2.0640442 -3.4637852 4.3500147 5.141303 9.368863 15.87188 -2.0276887 -11.9474745 6.433633 -3.8030937 -8.399808 6.502975 -3.4195032 5.4260063 10.800656 -4.140684 7.5915647 5.0829754 9.01536 0.82902837 4.9382405 -0.6000246 0.22508588 16.160786 5.1272845 -9.92936 -11.057202 4.3969693 0.6127319 -6.4015985 -2.1060781 7.509259 3.8688903 -8.460474 2.8637438 3.6516128 8.465762 8.487894 14.88917 -0.0815054 -3.0869756 -1.200833 1.4725358 3.91841 7.5213337 4.838606 0.6192751 -7.4877796 -0.34276822 3.2865696 2.656216 2.8828282 -4.450095 2.752182 -0.40163875 4.1911116 2.3837771 -3.8508677 1.0982265 2.7886446 -7.614628 1.8490205 -1.5025805 -5.697442 -2.2849984 9.8918295 -2.357232 -2.412617 8.602253 -6.671591 5.0003347 -16.257833 0.738576 -5.081927 2.5352015 -4.9962864 5.1263075 5.3806896 3.8491354 -5.7499013 -6.9334536 4.447612 1.6802248 11.608536 -1.5973241 -6.5304713 -1.3113981 -1.1519563 0.06842071 1.6144809 -2.560021 2.8314831 0.29062057 -0.3610835 0.6007445 -4.451141 5.948599 7.1385117 2.9127042 -2.0613582 1.7963864 1.0897117 -2.011679 9.088045 -4.931998 -4.90428 -5.333287 4.3926086 -8.007795 -0.3568055 -4.317034 5.708934 2.6254277 2.47123 -5.4253263 7.6469293 -3.8953755 -6.6232076 -1.0168104 5.851602 6.8574867 3.0835614 9.4800415 -2.2996554 -3.1603084 2.4803605 -6.9617133 -6.4672785 1.295465 -2.1121104 -1.3434919 6.829183 4.1819615 3.5859902 -3.507935 5.575484 2.4777687 11.401936 3.1515343 6.159907 -3.2416174 3.2734654 -8.677834 1.7648546 3.3022943 6.0892205 5.5311484	(5Z)-13-carboxytridec-5-enoylcarnitine is an O-acylcarnitine having (5Z)-13-carboxytridec-5-enoyl as the acyl substituent. It has a role as a metabolite. It is a carboxylic ester, an ammonium betaine and an O-(carboxytridecenoyl)carnitine. It derives from a carnitine.
146167	-3.1244776 1.7674456 0.3490479 -1.7966877 -1.2113316 -5.8652368 -3.1133974 -0.54847044 -0.3139116 1.8006657 5.837272 -5.8547635 0.13168056 6.4938393 4.1420937 0.022969244 3.689495 0.5340073 -8.070071 4.5129995 -0.75207055 -3.223656 1.3674047 -4.2365637 -0.57670426 -0.17773862 -0.46259105 7.3729854 -1.4390484 -1.9980662 1.207755 -2.5691216 2.6807466 3.7003105 0.90636986 3.7529283 -0.33513814 2.666785 0.84290665 0.036488988 -0.9115515 2.1361096 -1.6386111 -5.0258975 1.9113406 -3.4962292 3.9245555 -2.8789995 1.5819032 4.4071465 4.0509696 -1.5322347 2.6451566 2.5555253 0.56408167 1.0012951 -3.041353 -2.0206661 -2.3822947 -2.035764 -2.3287024 -2.724967 -1.8039497 2.9966621 -0.23406786 -2.5585232 1.5441482 0.15988386 0.5172324 3.107475 1.9071132 0.1284827 -0.7787912 1.8151753 -1.987458 -1.9144732 -5.331334 5.988398 3.7836978 4.552352 -1.0624764 -3.8380485 -1.3404808 0.21849893 1.9104798 -1.5250378 -1.576364 -2.30063 6.9653645 -0.9678455 -1.936465 -2.19136 1.2589624 0.8040668 2.6096327 1.7815979 2.1367404 0.2141414 -1.4183887 -0.9789996 0.6520741 -4.1836586 -4.86154 -2.7210848 0.8017868 1.4450158 -0.6062732 -4.293079 1.5577297 1.6373127 -1.6355083 -1.6813297 -3.223227 -0.45233274 4.881876 -1.5696956 1.0823708 0.6021392 0.4661395 3.0101743 3.0147696 -0.041337255 -2.1837747 -0.19465823 3.7963696 -5.0869956 4.691529 3.393227 -3.3442063 2.2779105 1.945322 1.1593685 -6.471615 2.1089666 5.8650036 3.2915673 -0.7057679 -0.5042588 4.5444636 4.9043508 -3.9617574 -1.2497932 -2.2346337 1.7608545 5.926337 -6.318735 -1.9109756 1.0785363 -3.4117575 2.592356 4.2483306 -0.78938377 -8.616796 1.9223659 -0.8073758 3.5392568 5.313366 0.9846941 2.6206183 -4.1050215 -4.9038033 0.08233044 -1.1258442 -2.136575 5.2210007 -3.4400394 6.6671844 4.207585 -3.5764198 -1.805062 1.3592736 1.5938914 3.633389 -0.969633 1.3899069 -0.93186593 3.515501 4.0095434 -3.382361 -0.543927 2.553269 -0.9314765 -4.4763813 -1.5499451 3.1068826 -1.9348176 -3.6694357 2.556695 0.45246682 2.1854575 1.4077919 -0.51666325 1.5409744 -0.3143199 -3.3343587 0.5544863 3.1447062 -1.7628378 0.4339576 -0.48907042 0.51950437 -2.6615698 2.3861706 3.0883799 0.34953532 -0.36871114 -0.42648706 0.2962296 2.7004519 3.1601346 -1.2961833 2.8631222 -0.19820291 -2.1226158 2.6109192 -0.12645207 -1.341123 3.2433703 1.7530723 -1.0650523 2.8622491 -2.1794066 -3.8015103 1.1450338 -4.476739 -0.7141152 3.2586434 -0.042483985 -0.4972982 -2.0351346 2.3865182 5.3799725 -1.4921643 -2.0642834 -0.97227633 1.24267 -0.8545648 -0.07554793 -1.1771424 -1.6286575 0.058712415 -1.5392536 -1.7861836 -0.42440647 0.9311317 -1.2585828 1.5548396 0.19046187 -1.6618216 1.2338735 0.88851553 3.116893 3.301333 -0.004573241 -2.1005988 -1.1084251 0.01131998 -3.2127767 0.9052087 -2.4511292 -1.5190318 -4.900515 -1.9382915 1.8464973 -2.215491 0.35390544 -0.84772384 1.4539955 0.24575356 1.0990129 1.0057924 -2.2717247 0.9643786 5.0020404 6.1267166 -1.0490885 1.7508278 1.9209926 1.6500967 0.0059280507 -6.0332522 -2.2051759 -4.646827 2.7864873 4.665447 -3.0204191 2.9959192 -0.017785281 3.731361 -0.6434864 1.7410495 0.88436925 5.203961 -2.2672002 1.3789877 -3.44444 0.07667893 -1.3649992 2.6919863 5.002557	Danielone is an aromatic ketone that is 2-hydroxy-1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It is a phytoalexin isolated from the papaya fruit and exhibits antifungal activity. It has a role as a phytoalexin, an antifungal agent and a plant metabolite. It is a dimethoxybenzene, a member of phenols, an aromatic ketone, a primary alcohol and a primary alpha-hydroxy ketone.
8263	1.0765607 5.96912 -2.0052013 1.9843539 1.6186659 -1.8362908 -6.4156547 -3.942706 0.8422963 2.731031 5.8601575 -2.1960654 -5.720287 9.091721 -3.796874 1.4223721 9.875172 -4.8499665 -7.5822177 6.4704185 -7.431999 -4.7410893 2.0189698 3.7949736 -6.5284014 0.8059694 0.97495925 -2.940095 6.671932 -2.3067992 -3.0893564 3.7268355 3.2849836 9.491651 -0.04150047 -1.6326146 7.2854295 2.5845797 -4.4039235 -5.557168 -3.574815 1.9102591 4.12463 -5.8923473 -5.2828755 0.116678454 -0.7935931 -0.81862146 -2.5946944 -4.481826 4.3370075 2.8229156 1.707232 -1.0306494 -3.0458338 9.39969 2.083739 -1.3127849 -2.2447035 -3.3847582 11.769752 1.118516 -0.093425944 1.8344254 -1.1069934 -1.6830004 3.5353386 3.3142512 2.0045807 0.55927706 -7.789257 3.1208143 -2.6103823 0.79910254 -0.8551424 -5.7513766 7.8720784 1.7922944 5.924608 -1.8622918 6.8808937 -3.9475834 -3.1665072 1.3610716 4.2850995 -6.3761954 5.2230654 3.1785398 6.807424 1.5636094 -2.7425678 -8.702645 0.8899815 -2.1421502 -1.1126901 4.2887335 7.4737043 -1.0211601 -6.0309362 3.6894083 4.725509 -1.856841 2.4723768 -0.49598995 0.25293025 7.047106 0.35249776 4.1932077 -3.4565501 8.075645 -7.5438986 4.875475 7.165987 -2.6067224 0.49668565 -3.766202 -5.301324 -0.3272627 0.22112417 0.24597049 4.7032757 -5.1952376 -7.4813647 -1.955524 2.188824 -2.95592 2.8145905 5.0086684 1.1019349 6.118511 1.5487901 -1.0559247 -8.772543 2.8102617 10.777187 5.7003164 2.3012204 -2.2819545 1.7210827 -0.4722736 -0.37892395 6.2469 6.101099 4.562938 3.5798988 -7.983818 -7.057179 2.056148 -0.21406405 -0.5749774 -2.6978147 -5.1936474 0.59915483 4.9270024 -2.2352514 -1.4885384 7.576153 6.458204 0.1963141 -1.7673327 3.5085104 -3.5891163 -0.9575767 3.669429 -7.031304 -1.5783925 9.323045 -6.043873 -6.80532 -1.9539785 -0.54550326 0.14069864 7.830583 0.47270784 5.873848 -8.0244875 9.287861 -0.4248131 -2.7075024 4.771084 1.9718161 5.652513 -3.2946825 -1.087251 7.3473 3.1275606 -8.491156 3.8768528 7.6187506 2.2296047 11.711049 3.845898 0.10940255 -10.101425 5.721253 -3.0962002 9.177141 -0.6441833 -3.38506 6.3666363 3.8177214 5.128824 -1.1527996 0.7956586 0.9484366 1.7269533 -0.48670787 -1.340677 5.480316 4.085892 -3.0761805 6.9747834 0.3982091 1.8615344 9.351874 3.2877789 -5.559493 6.377178 -7.2274323 1.415062 3.2888634 -9.144818 -3.472946 -7.089523 -0.4346152 -6.1679754 -0.5531489 2.5855198 6.6312747 2.8425515 4.3396845 11.763116 2.1654367 -3.416989 0.59859824 5.519819 -3.658768 4.6133595 0.62904984 -7.122054 0.28482836 1.9722526 -4.880522 10.880879 -4.676202 -3.9941587 5.2889194 5.308044 -6.5035915 -5.1428995 -0.18339942 3.4127102 4.4249744 1.5212656 -4.5758667 5.5370793 2.2420805 -1.1928853 3.4038084 -1.2553276 -5.805654 0.8543212 -2.3339925 5.683387 -1.9394727 -7.060104 0.75315744 -1.5526727 -0.5437284 -6.864853 5.523268 2.6312163 -0.5527664 2.8393347 12.324548 -0.345214 -0.760011 2.2281415 -0.63408726 -3.138228 -4.5819054 0.7525908 -4.890686 4.1010036 2.4282932 0.15793028 -7.446995 -2.1500015 -0.7953142 4.30286 5.037167 -0.15835309 10.914291 2.2208402 0.044889957 -10.181811 1.5661645 7.3673987 6.2611265 5.6584187	Octafluorocyclobutane is a fluorocarbon that is cyclobutane in which all eight hydrogens are replaced by fluorines. It has a role as a member of food packaging gas and a food propellant. It derives from a hydride of a cyclobutane.
49836027	-2.2939446 12.926908 -6.8617153 -6.6232677 3.6289725 -10.921032 -22.030306 7.169437 -8.718651 7.0747275 14.369144 -14.652519 -2.3018093 20.66575 3.393945 -1.7575171 11.14175 1.9742227 -17.926159 10.003935 -15.509536 3.0065737 -2.1701949 -14.232723 -1.4921863 -2.8072705 -0.9066969 15.605914 -5.3695836 -7.1415353 -2.732004 0.7978842 6.5374722 10.187454 -1.9571024 6.0993404 11.353763 4.45602 -0.14758316 -2.5750163 -7.2811294 3.4989872 4.0178347 -5.842648 -6.238902 -3.7237642 17.573278 -11.446973 0.48880777 0.99967384 12.195479 2.6989846 6.805362 1.940607 -7.4593105 0.31146836 -6.122816 -11.365062 -12.435541 -4.532465 2.9717178 0.26325068 -2.3216069 3.5910635 -2.4556363 3.5266435 -2.0244102 1.1351357 0.82724184 7.165071 -1.8521928 4.444598 -1.0082123 0.20488748 -5.3194532 -2.4115996 -3.982773 14.028015 17.789387 12.148318 6.301783 -8.728337 3.6257477 2.95498 0.56097174 -4.4258966 4.245328 -0.955704 19.722 -8.738804 -9.236555 -17.368183 -1.2389891 0.2630941 -1.6670817 6.0501227 -0.49572033 -1.6588691 -13.145569 5.3980985 -5.497561 -8.751482 -7.0060005 -2.711444 4.1916666 3.5121293 1.4749675 -6.401899 0.042472713 9.698722 -6.992157 -5.6934 -5.9297757 -5.926658 14.186036 -9.638286 0.84085155 4.3543506 6.026908 11.098516 5.719149 -7.860747 -13.788203 -1.7824433 14.487294 -12.505377 15.97352 15.694731 3.6934097 6.4353867 10.185736 -1.0289844 -22.2029 9.053186 17.29516 9.486054 -1.6064718 -9.543372 2.823655 11.996852 -3.7222679 -0.27339 4.834244 12.717941 19.109251 -13.216488 -8.119554 9.684811 -14.200784 4.241205 16.183207 -10.722414 -18.649128 3.2504544 -7.5765157 -3.2696753 5.6084175 4.854867 3.7049417 -13.739262 -0.8282355 -3.9884024 -15.564463 -5.521692 5.4894214 -12.813826 22.86432 4.8719463 -7.3123603 -7.220197 -4.503172 -6.512987 18.61132 -3.6924977 11.805811 -8.582354 7.5889635 -0.31376147 -9.020209 5.4916 18.36567 0.944839 -6.7247314 -3.7068262 13.027355 -1.5029775 -14.330602 8.846458 -4.0078163 3.329582 24.48889 -5.400781 0.9316204 -8.278693 -10.345615 -4.9156795 2.9183402 -3.524328 -3.903756 1.2536591 10.258755 -14.133262 0.8000914 3.0309966 0.13346453 10.337894 1.325203 -7.2248354 14.678538 10.401066 -1.31285 14.032991 5.355746 12.098964 14.376971 6.4596553 -3.218653 5.950828 -10.656947 -4.1423826 10.376805 -22.810982 -16.699955 -15.461894 -15.739596 -0.77588177 12.172589 -8.403245 3.841929 -7.773267 2.705596 20.805565 5.5854635 -7.426247 -3.7632887 4.972798 -5.097157 4.6610622 5.736291 -2.2750025 2.500471 -14.350924 -12.199988 4.2203217 -4.160392 -4.2907166 12.099229 5.6133904 -14.153532 3.8189096 10.9038315 15.650514 17.893866 -4.196947 -15.344055 3.4748743 8.557354 -10.908645 1.4413754 -17.353619 -4.177488 -3.698252 -14.0784855 10.951299 -16.121298 -3.3212926 -7.245707 -0.6737888 2.593983 9.645087 6.2749705 -3.2527208 3.9721434 16.206467 28.486435 -12.145722 3.8319597 5.8782864 -5.3920527 -4.0773773 -17.470663 -11.327495 -13.051824 13.9703455 7.458351 -6.3971334 5.0002394 -7.3369913 4.8174014 -1.2309995 4.4343786 2.5714114 16.984488 -8.943242 5.9169464 -12.904572 1.7875174 6.813141 0.22122428 8.55546	Torin 1 is a member of the class of pyridoquinolines that is 9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2-one bearing an additional 4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl substituent at position 1. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a N-acylpiperazine, a N-arylpiperazine, an organofluorine compound, a pyridoquinoline and a member of quinolines.
70788984	-7.6554346 13.131414 5.535969 -4.827339 -3.8103757 -35.259163 4.2210402 -0.57182646 17.987242 9.332239 3.578877 -8.5276785 -13.945756 3.9773774 6.543476 -2.7826746 9.98974 -16.228045 -39.942066 20.754757 -11.324184 -33.145386 -22.070566 -10.921317 -12.35994 4.277299 9.951291 13.598623 1.9462045 -15.269963 6.3144917 -9.057391 3.6335034 17.823097 26.560205 5.140767 -9.903351 20.007078 3.7249951 2.5057728 -17.921286 12.041273 1.1238129 0.12459026 -8.398983 -0.82642704 -1.630815 14.3660965 -6.9989896 36.230675 17.021414 -5.0150485 18.675259 8.249276 26.566563 1.1367239 -3.63817 22.88676 -5.828338 -6.1075 13.064867 -14.084333 6.546398 14.261387 -14.973569 1.4080555 14.355498 5.7310824 0.6027303 -10.928448 2.5346386 8.837904 -25.818703 4.6158333 -2.0639677 -10.209081 -31.230022 17.613634 2.7145162 6.5525007 -22.730059 -15.50168 -10.813218 7.989085 13.431769 -10.010173 14.810892 6.081514 19.147036 -2.952178 -3.02053 0.4553084 0.040017188 13.1357 -5.4406567 -0.42619395 17.358593 2.4928854 -3.9954355 -7.752391 19.982962 -2.867701 -26.531246 -5.3264217 13.54707 2.9937727 -9.136693 2.2306592 2.0834372 14.875635 -15.084688 6.884239 0.7295781 -1.5954214 26.579817 -17.21108 -7.418974 13.570572 18.093466 15.623965 12.549343 6.7422876 -19.299795 -7.274952 16.83576 -31.6817 30.725693 20.246885 -20.64863 16.810507 1.7355247 13.793937 -31.088028 32.431835 38.3902 3.3183343 4.738967 -5.679319 38.716415 24.344957 -11.888293 -3.0082142 3.7850084 12.454012 38.956573 -23.112396 -12.731626 31.08119 -20.437626 1.7974836 8.947399 9.436952 -22.070248 9.8736105 5.9141564 7.2173166 34.409874 20.250736 37.26599 -9.243923 -35.7158 -1.7492262 -19.495476 -2.7640724 8.724085 -6.7155414 47.64787 14.882032 -24.793295 1.8489035 13.662734 20.37978 18.004267 -3.1826549 -7.423176 -0.23883714 33.66069 31.108171 -9.01084 -7.4132166 -16.321953 0.8881128 -20.08602 5.784789 3.8116555 -2.349771 0.57026625 -10.181691 9.47208 1.0908873 16.245253 10.942373 7.8111873 7.6679745 3.3220103 12.757675 8.999484 3.7885425 6.0652404 3.4471614 -2.3631523 -2.007666 10.27482 24.064213 8.77119 -2.400433 2.0536437 -0.793178 1.0677078 12.584607 7.028407 -4.716926 -10.546059 -4.30967 -4.928543 16.087286 -7.9863577 -2.9032125 11.852196 -6.3058233 -1.0121771 5.146021 -6.8824224 19.998316 -13.568783 -13.50357 -16.57171 12.123843 1.5109943 14.3138 -0.58174586 5.3925467 0.3182597 -0.7141205 0.26390862 1.9474413 14.96972 -0.60933393 -27.309082 -15.090741 -1.2583636 1.5031279 -0.7766401 -7.2848387 14.994485 0.7873001 1.7397959 -11.009765 -8.320799 -2.1450636 10.664805 7.20029 -9.406157 11.878537 7.1916013 11.8066435 3.4482355 -23.2528 -8.723469 5.7868633 -9.597122 -13.8572855 3.26975 -3.4178271 3.4888105 -5.6943073 12.477291 12.04455 22.065516 -9.112711 3.1313634 1.7124115 1.8306013 4.5314054 26.807125 23.900463 -6.430566 -11.910332 12.2978945 12.451899 -4.1166472 0.34596178 7.361342 2.8414402 18.550507 -16.327436 -10.296433 -2.8540943 21.786507 4.3367915 17.332376 -17.32812 34.513203 -7.207375 4.670547 -34.17164 -7.077803 -6.541632 17.663237 10.337182	Alpha-Neup5Ac-(2->6)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino tetrasaccharide comprising an alpha-sialyl residue, two N-acetyl-beta-D-glucosaminyl residues and an N-acetyl-D-glucosamine residue linked in a (2->6), (1->4) and (1->4) sequence. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
361843	-2.2664099 2.692553 -2.0503292 -0.32131597 -0.13770187 -4.404259 -1.3356407 2.2737365 1.259856 -0.5856726 -0.34203738 -2.0776796 0.4451939 1.7578287 1.996408 0.30235168 1.4178882 1.0251114 -4.259685 3.8338099 -1.4112948 -3.2819412 -0.19267918 -4.285499 -0.14784642 -0.99744743 0.14922503 1.5995835 -1.6822467 -3.120624 -0.7493832 -1.4909028 1.8336012 2.5943742 1.3525661 3.8740819 1.4864898 2.228209 0.059011556 2.4520662 -1.6479436 1.6427627 -0.22224842 -1.6516116 -1.7095515 -0.15979676 1.469099 0.6018243 -1.4346316 2.602386 3.390461 0.17070039 1.3005428 2.6137877 0.88339853 -2.0844853 -1.2628113 -1.8624978 -0.913385 -0.7350467 -0.90370595 -1.7515279 0.20677175 1.4861658 -3.2419176 2.0900726 -0.12074946 1.4667478 -0.34045762 0.93350875 1.4062908 2.5852904 -2.3798518 -1.4540641 -1.9319721 -0.32848758 -4.390464 0.421839 2.9250708 4.6314287 0.31248793 -1.4379368 0.64666206 2.4253855 -0.22652781 -1.1822026 -0.7335348 0.4612264 1.5214505 -0.35723245 -1.341512 -0.004531227 -0.07381798 2.1361625 -0.34280676 0.14966793 1.2233641 -1.6604781 -4.113086 -0.89740676 -0.6714055 -1.3943388 -3.466382 -2.0217412 2.552239 -1.2825501 -0.12809762 -1.84144 -0.86788094 1.4129674 1.2335436 -2.4698327 -2.090042 -0.6014981 1.9692976 -1.4816725 2.493767 2.1487908 1.387283 3.8588014 1.6158044 -1.1007077 -2.7483168 -0.8573451 2.427966 -1.8582464 4.3429217 2.3868237 -0.36512238 1.3146362 3.6290858 0.90951335 -4.7668386 2.753962 4.159264 1.0014626 -0.16555828 -3.4354253 4.389514 5.2896023 -1.1584747 -1.1219888 -1.2655298 1.6731149 5.35217 -4.4393234 -1.4778167 1.5451393 -2.7761707 2.0502396 1.7484865 -0.70458496 -5.4566035 0.2082641 1.0979424 -0.5200927 4.8846264 -0.3235618 2.0151646 -3.4622424 -2.1721091 0.07822585 -1.3562602 -0.6889349 2.2558575 -4.6892357 4.985933 1.6183577 -2.890572 -1.0329573 -0.30601165 -0.59111005 3.6934867 -1.2786474 1.425103 0.07893202 2.623901 2.7363796 -0.76936424 -1.119844 4.095441 -2.2839267 -2.7572625 -0.2447546 2.7357605 -1.110669 -3.806565 1.1022166 -0.052390587 0.2697588 4.324526 0.267828 0.7269951 -0.33880642 -3.473418 -0.2307922 2.2058172 -0.14820033 -0.38740313 -1.8376261 -1.8731287 -3.1123314 0.48352587 2.2664661 -1.8557395 0.50283694 2.9372058 -1.3269733 2.945211 3.2280796 -0.43335533 3.2720065 0.7220517 -0.48512748 5.5094647 -0.21079814 -2.885366 -0.19224387 1.209509 -2.098705 -0.07097062 0.19756198 -3.9640212 0.50781727 -4.6637425 -0.2635253 -0.35597146 0.8267417 0.6790167 -1.3622196 -0.06868705 3.9609976 -1.5367274 -0.75957036 -0.12771297 -0.1755079 0.42697638 0.122460976 -0.9076591 0.25070626 0.62450427 -1.7736752 -2.4249067 0.6018365 0.3530934 -3.8075366 1.8587625 1.0663534 -2.1514997 1.0282416 3.3144112 2.0506837 -0.13095383 -0.011125267 -3.026647 0.22154629 2.5050008 -4.451473 2.3529332 -2.0736423 -0.9194467 -2.1397004 -2.21232 -0.55357015 -3.1377256 -1.296801 2.4572647 0.78157866 1.0881643 -0.4828589 1.4623839 0.7275202 1.307895 5.9932346 3.5833395 -1.5542586 1.2049861 0.73795336 -1.5615757 -1.047956 -1.6968862 -1.3292322 -0.6753686 1.6398673 2.0980527 -3.2262878 1.2352624 0.012986615 1.2793926 -1.2201471 3.506096 -1.5363076 2.837144 -1.8377364 -0.13037816 -2.2754962 1.1989213 -0.57722175 2.5636067 3.0500126	Pyrrole-3,4-dicarboxylic acid is a pyrroledicarboxylic acid in which the two carboxy groups are located at positions 3 and 4. It has a role as a metabolite.
9543691	4.1783323 8.455705 4.556008 -12.915711 1.8562758 -8.723007 -6.0393953 9.114232 -9.1805105 6.3847 10.8297615 -12.739427 3.0630295 -5.905582 -3.2093558 -6.9822545 -0.35043314 10.640955 -16.162298 -1.1318448 -7.8302627 -4.5244827 1.6361465 -21.11856 -4.1788864 11.4154215 0.74014604 15.087379 -10.148468 -9.694316 2.137 -9.385147 -3.1343582 9.2689705 13.068332 9.712401 -8.416244 23.261068 -2.6838975 11.95637 -3.8549879 -14.815073 -1.5767452 -5.6726503 -17.049665 -0.15265557 -4.479358 7.062031 -2.1442964 11.842375 12.67151 6.937812 10.145593 9.223583 7.8067913 -12.475015 2.5666096 -2.2581644 0.15459555 -5.378196 -3.401968 -18.176647 1.3555541 21.60921 9.443664 1.7392875 -0.03421122 -2.4887013 7.9481173 -3.7337878 -0.34334987 -2.1222577 -8.4805155 9.93845 -4.3442583 0.8337597 -3.2179985 11.431448 3.2211826 3.128788 -11.655205 -2.516509 0.55056894 12.339554 4.359356 -0.05293198 5.9361353 6.3095193 21.419811 -11.566913 5.104419 10.234438 10.188092 -1.84611 0.8588389 -2.1293845 3.8016195 -0.3433637 9.718096 11.449695 9.324115 7.0590796 -8.899073 -1.6652766 -16.157269 8.603095 2.9631255 1.5465674 5.953695 15.536656 -7.391869 8.450375 -14.643476 -3.5265265 1.6044979 0.04096532 -4.691562 7.352699 10.654317 15.329492 20.06959 5.606242 -9.448734 -1.6163726 7.6967773 -26.501486 13.098724 19.67633 2.1975698 12.422501 19.479277 -11.707705 -7.240754 8.272626 13.397757 -4.000491 6.961834 5.707466 23.365007 1.3666964 -12.264852 1.8507491 0.396287 7.840719 19.18044 -26.889679 -8.423798 18.744638 -14.746358 2.5866084 4.8761697 0.34691387 -12.642259 4.7232594 -8.562256 6.3326283 10.317426 18.327698 26.797482 -2.5458157 -19.019844 3.9801779 -9.471299 -12.914242 13.008473 1.5705414 11.071217 16.395798 -9.3392725 13.566398 8.252295 14.934276 -2.8713136 2.7087953 -4.714306 -0.91199255 23.847816 9.263255 -21.085773 -21.185919 2.206874 2.237059 -8.573737 3.0991535 12.112482 7.694472 -3.7123406 1.8034072 9.054094 14.812431 3.6983051 22.974195 -3.7700727 -0.92743814 -0.37255916 2.0675342 4.0393906 12.272356 8.819459 3.6548629 -11.516087 -1.2203732 6.2031846 6.571724 3.6329963 -12.510698 1.6140018 0.30762482 0.41299444 2.3375857 -8.426045 -1.0095705 9.420472 -16.33718 0.66969556 -1.8488429 -10.90067 -4.4741926 16.626682 -5.934649 -6.0650935 11.900062 -10.152656 9.697855 -31.599537 4.925728 -9.258811 1.5304326 -11.381005 11.759211 2.7383244 4.022899 -9.202698 -9.794909 2.388751 1.9922003 20.968534 -0.056985687 -9.243153 0.23560952 -2.0645263 -4.636743 5.95239 -4.4964805 5.2289577 5.785919 3.7634487 -3.6411402 -6.951634 14.463367 11.163478 -1.868028 -2.9533486 1.7289945 4.0607195 -6.0685315 11.557095 -13.030539 -11.464287 -7.057678 3.4564939 -10.582132 -0.64285153 -7.5685186 10.364819 -0.21218659 1.0517048 -10.272667 13.312029 -6.242734 -9.069374 -6.60186 2.7365198 4.8240614 2.103666 21.255405 -7.3027997 -8.03092 12.906576 -7.171969 -9.591703 -0.26453683 -5.693732 -3.9037647 15.106664 8.353684 3.376704 -4.630335 11.50652 9.986052 14.598075 4.382325 11.504773 -1.0336981 7.492342 -12.610308 9.339389 -1.03905 6.6858625 9.242413	1-palmitoleoyl-2-stearoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoleoyl and stearoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a palmitoleic acid.
3103	0.36748144 7.007793 -1.476195 -3.9466455 0.48327234 -6.436032 -9.343153 1.6269984 -6.3797455 2.527304 5.210929 -3.8222148 -1.366374 7.7434773 2.101621 -0.63683295 3.244186 0.24355584 -5.290127 6.116516 -5.987891 2.2078137 -2.675698 -5.4295387 -1.3087634 -2.1115236 -1.6587313 9.035848 -1.1787478 -4.1665845 -0.61884284 -1.1689352 0.26930687 1.6707027 1.9574778 1.6651547 3.4659762 1.9982617 -2.8355186 -0.86883956 -5.4067173 2.4014404 5.3790665 -0.54234207 -2.8987305 -3.1751926 7.106043 -4.3197145 -0.79123515 1.6006024 6.9150705 -0.33585984 1.6913906 -2.322101 -4.4544 -1.0190277 -1.5788077 -1.9817717 -6.434878 0.23017897 0.54726255 -0.7451719 -0.67448556 4.8200445 -0.7064105 3.3558602 -3.45944 -1.4270467 -0.41976234 1.5000433 -2.969872 4.901122 -1.7429726 0.9013188 -1.0875523 -1.2307466 -2.2111907 8.934916 3.7489443 6.993044 0.24326316 -2.6444364 1.5488765 2.2948346 -1.6944909 -5.388176 4.2748747 -3.8904443 10.544974 -2.3730268 -0.4325141 -8.534345 -1.404663 2.2373998 -1.809678 3.6041303 -4.7002444 -0.55629385 -7.2907705 0.36951756 -1.7922562 -4.1275697 -5.27301 -2.7571025 3.2410395 2.2905567 -1.6218784 -5.2778277 -1.7621385 2.5156162 -1.4600497 -5.600479 -2.884569 -1.6250615 7.8548 -5.4305124 2.4057815 2.4320714 1.6589496 3.9966016 -0.7229966 -0.32256675 -4.552608 0.72936344 8.255502 -8.530409 4.9120426 6.382249 0.6908366 0.29011104 4.861218 0.59303635 -9.371508 4.1979637 4.7768145 2.609748 -1.6976036 -4.5633883 -1.0585378 2.518715 -3.495256 1.0859126 1.5587859 3.3264246 9.947239 -3.6074514 -1.535513 3.6981242 -5.259048 2.4881418 8.131809 -6.3325014 -9.221618 1.9038545 -0.58731157 -0.18271759 1.3461496 0.604116 2.5754666 -7.3075557 -2.163268 -2.0129952 -6.9293127 -2.9756835 -0.6625944 -3.237117 11.694137 3.2679381 -1.849618 -3.7215576 -2.0343745 -2.7311673 5.875397 0.14394258 3.1579986 -4.0110497 2.7424192 0.57813025 -8.060478 -0.80012894 7.3890314 2.2295485 -4.1032267 -0.33066744 4.6311836 1.1550949 -4.9990926 2.548472 -2.2257156 1.6200173 7.80207 -2.1492016 0.9611872 -4.4244337 -4.814233 -1.9053222 3.4577188 0.9026075 -0.09571668 2.211803 4.0218444 -6.856553 2.5286846 2.596152 4.692108 3.1729293 2.316005 -2.4697292 3.7628605 4.8488207 0.7604321 3.0888689 -1.326309 2.568143 3.465112 1.8296795 -1.7175571 0.0513248 -2.7586575 -2.1991444 5.180262 -8.683708 -4.555949 -5.524194 -6.5686493 -0.6514907 3.2766402 -2.1997237 -0.8023021 0.702361 1.3384432 5.8379364 4.206443 -0.66724396 -0.3211615 0.44870412 -2.892623 1.2930491 0.16835947 -1.5468665 -1.6483887 -5.85975 -4.017496 -0.05241248 -3.1830916 -2.0257618 1.1493453 0.6800647 -6.759644 1.1257328 2.3821127 7.1437716 5.469077 -2.1226795 -4.0898876 2.5809648 4.5279703 -4.3014646 0.6178454 -4.551523 -3.5571988 -0.058092237 -5.6595764 1.7071675 -5.3202896 -3.157111 -4.3461523 0.29997677 2.256711 4.93241 0.70958 -3.4188101 -0.7872337 6.641326 11.794612 -4.7613373 0.3938538 1.5305189 -3.1274064 -2.8557198 -8.210965 -7.267634 -6.0788226 6.9068713 2.635189 -3.0444436 2.5817466 -1.8608282 3.8566546 -1.1542677 0.99023366 0.20726413 8.729471 -4.3822947 1.6591003 -6.861238 -0.3357408 0.23679212 -0.83245146 4.0892377	Diphenylpyraline is a member of the class of piperidines that is the benzhydryl ether derivative of 1-methyl-4-hydroxypiperidine. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It is also used as the teoclate salt (piprinhydrinate) as an ingredient in compound preparations for the symptomatic relief of coughs and the common cold. It has a role as a H1-receptor antagonist and a cholinergic antagonist. It is a member of piperidines and a tertiary amine.
9576741	-5.459601 4.514424 0.06624714 0.9653704 2.572922 -16.240768 -2.0050404 0.43785217 3.8609762 4.6674204 1.9145973 -7.898823 -2.2238693 9.946608 8.947685 -2.5874104 4.273102 -3.3746893 -20.654312 10.696235 -7.2235003 -8.564739 -4.890859 -8.116885 -2.9617565 -0.13127273 0.022762164 8.166537 -5.6524205 -5.5884233 -4.0286255 -1.2774342 3.526535 7.433714 8.313997 4.076204 -3.8731399 8.361537 0.13262264 0.97364175 -5.597431 1.378412 1.2093226 3.39688 -4.72541 -2.282725 6.885546 0.5305262 -1.9833986 14.65689 6.738532 1.0152998 9.771532 3.6653981 6.1673527 0.26689056 -7.8244596 1.2614726 -3.8788784 -2.8569744 0.86964816 -6.284606 -0.061916452 3.7060213 -6.8304267 1.2076799 -1.1014546 2.3615339 -1.8832834 -0.5993048 2.6464036 3.0564604 -4.2184334 1.028552 -1.9198042 -5.5637116 -13.432834 9.598172 3.8036716 8.536491 -0.31379697 -5.013029 -1.5556173 4.038722 -0.66479766 -1.0723357 4.0226555 1.1202775 7.136595 -2.350476 -1.0475338 -1.9216274 -2.099064 3.6975794 1.8127749 -1.8294784 6.0214944 -0.19485661 -4.983708 -1.0894758 -0.814871 -0.27245 -12.230462 -0.5728656 8.894479 1.128089 0.6002366 -2.1808574 2.6360853 3.138561 -7.963406 0.11239052 -0.71289814 -3.3485107 9.208374 -6.8025293 2.8945181 2.8146544 4.9825716 11.177271 7.4897976 1.0619828 -10.1032715 -5.1449776 8.956911 -11.759305 11.680459 5.5532436 -5.0981574 7.8507333 5.4642544 0.6596896 -8.18701 10.026025 12.780278 2.313064 1.9619805 -6.898758 8.578316 11.153316 -9.198608 0.3937617 2.2875926 4.715009 21.186886 -4.9224086 -5.6749005 7.731677 -10.88299 3.4144099 10.399551 -2.4369442 -10.638078 1.3081859 -1.109675 4.271426 11.018028 3.8777661 10.759944 -6.303446 -10.319326 2.077648 -6.782259 -1.8105761 6.260844 -4.7711396 19.440691 5.5266056 -5.3773117 -2.744057 3.0688293 6.579413 8.398954 -2.2601843 0.08065952 1.0602249 10.449899 8.430023 -3.5625117 -2.6240654 1.5180856 2.6127706 -6.480419 -2.0176477 5.1545367 -1.501405 -2.8591902 -2.6390996 2.337553 0.35539567 10.566416 4.0245547 2.4533582 3.2017958 -5.3890934 3.7235682 4.0437884 0.4379675 -0.008537438 -2.464418 -0.6659919 -11.727826 7.568388 7.4217515 2.6314707 0.7178454 -1.0710332 -1.6714808 5.6272807 7.027932 -2.212577 4.6435623 -3.0415893 -1.7591261 2.277846 6.1766524 -3.9293454 2.3566551 0.75718856 -7.871732 -2.7015731 -5.1076307 -3.149336 3.8748055 -9.00604 -5.8522105 -1.3668813 0.49177012 4.879428 0.31256363 3.3342881 7.2084465 3.000682 1.5806854 -4.1214175 -0.65599865 6.0152516 -0.08319205 -8.246556 -3.9242382 0.81816494 -7.1329393 -1.9721773 -1.6944011 3.1912158 -0.06994036 5.121196 -6.3602815 -3.0057888 2.3403497 2.4977067 7.3064995 -1.5805949 2.1964307 -1.5216558 3.7513463 3.1750088 -13.956189 -2.8042605 -1.8111782 -2.3055387 -6.6461644 -3.2840867 -0.076876275 -5.027788 -4.612532 4.6837096 4.865992 5.493043 4.169115 0.9516482 -2.6001096 0.14365159 12.869404 14.851558 2.7863455 4.0117006 -1.0680095 4.517583 -2.436063 -6.3452044 -7.307554 -5.442164 4.9530077 11.214994 -10.262508 2.7632787 -1.5357642 13.121252 3.4889243 7.6804194 -3.261297 13.688836 -2.6700978 2.5674217 -6.961511 0.6209928 -0.4925642 9.328945 3.7894015	4-hydroxyglucobrassicin is an indolylmethylglucosinolic acid that is glucobrassicin bearing a hydroxy substituent at position 4 on the indole ring. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a 4-hydroxyglucobrassicin(1-).
194762	2.2339885 2.6681602 -0.41787186 0.27421737 -1.3349376 -1.1293403 0.052723885 1.130399 0.73782814 2.2791512 3.095797 -1.7007792 -0.36956766 1.601111 0.41562128 -0.7756076 1.6884637 -0.7203507 -3.0796165 2.5660172 -2.6497514 -2.4702086 -3.6292837 0.33313462 -3.2544334 1.0866376 -1.1835686 2.3641899 -0.45204085 -2.4354768 -0.6840923 0.22437891 0.70451844 1.9249517 3.7583957 -0.21411808 0.1763036 1.3604463 0.18935235 -0.26350117 -2.6402948 1.052501 2.1262014 -1.3934555 -1.7034006 1.061959 1.2976366 -0.912707 -2.032078 -0.92342705 2.886364 -2.058611 0.6685866 0.5041328 1.377989 1.275633 -0.36926788 0.38810873 -1.8301463 -1.0287741 1.8090872 -1.4784781 0.4927194 3.6250424 -0.8542022 0.54052126 0.26297152 0.43849194 0.8615708 -0.46535388 -0.47862586 1.139519 -2.998338 -0.5281094 0.9263036 -0.30353135 -0.70642614 2.6044524 0.78776103 1.538121 -0.6159788 -1.7511768 -0.39707202 1.2466103 -0.13530713 -1.230807 2.034399 -0.38924277 3.2106879 -0.56712526 0.35492486 -0.79007506 -1.130177 -0.11836019 -1.2459009 1.422487 1.6445171 -1.1317765 -0.19342472 -0.1320644 1.9592155 -0.40349233 -1.7787046 -0.07455957 0.20829873 -0.27608818 0.016982839 -1.6568706 0.22470236 2.721655 -2.29085 0.3631974 0.555886 0.39021683 3.1141276 0.2531341 0.15171693 -2.0867813 1.2583929 1.5981686 1.0719689 0.5587652 -4.5187016 0.22993578 1.1768856 -2.233852 2.5910428 1.9651496 0.13728458 2.0489864 1.0310693 0.41821578 -3.4210737 1.3174683 3.0312655 0.4936043 2.9037907 -0.09169489 3.1650054 0.88130057 0.29637477 0.3625854 0.37607616 1.89817 1.6170081 -1.9490415 -1.8533391 3.568155 -0.80252916 0.62650454 0.9323336 0.56282914 -2.8144808 -0.24179125 0.3827177 1.3745722 2.3172696 2.4003582 1.4018266 -0.9853379 -0.38384813 0.25498575 -3.182221 0.25131452 -1.0693167 -2.2910538 3.7574773 0.8053845 -2.367427 -0.46697992 0.51654166 1.5808145 0.8586074 -0.48823166 -0.2702707 -0.80717504 1.6333747 1.2815547 1.5769935 0.5877909 -1.9975356 0.43162876 -2.3917158 -0.6602006 1.3332574 0.48188406 -0.09225152 0.12041587 0.61556745 -0.28471744 2.2159448 2.813531 1.5980484 -1.5621165 -0.5563476 1.2186474 3.0189192 -0.8614571 -0.73313135 0.12101406 -1.3890204 -0.5873265 2.7411795 2.6371775 2.2351131 1.3615385 0.7692069 -0.23478569 1.3887521 2.5937507 0.27127057 0.023024127 -1.1805985 -0.9467268 0.9550446 -0.31453997 -0.1260947 1.099351 2.2942162 2.1421332 0.7318818 -2.659109 -1.0888952 0.7439872 -1.1827687 -3.049718 -0.8753474 -0.7827806 -0.084572375 0.78995717 -0.45554626 1.7099503 0.88667774 0.7174189 -0.17080891 0.5109725 1.2705193 -0.70593846 -0.21123734 -2.0910702 0.039496318 -1.2429281 -2.028442 0.09125759 -0.518101 -1.1262397 -0.258896 1.2637506 -0.5555053 -1.4018124 0.95403373 -0.13420895 1.2836704 1.1412246 0.732808 2.5562937 -0.061522458 -2.3004174 0.5177281 -0.55256176 -1.606061 0.75793 -1.070857 0.008268267 0.13896704 -2.0337853 0.7220316 -0.8609492 1.5247035 -0.61419123 -0.6223609 1.5576073 0.5705763 0.10973883 2.6440325 -0.1568345 0.066070385 -1.4658887 -1.1187997 -0.8766873 -0.16933052 -2.996433 -2.2688944 0.10407436 1.0891848 -3.3420677 -1.7286804 0.030607704 0.9155967 0.54240286 1.3977056 -1.4664742 1.7086754 -0.3084253 0.020553067 -2.1174877 -0.6561142 0.8176611 0.85665435 1.6537275	1-aminocyclopropylphosphonate(1-) is an organophosphonate oxoanion resulting from the removal of a proton from the phosphonic acid group of 1-aminocyclopropylphosphonic acid. It derives from a phosphonate(1-). It is a conjugate base of a 1-aminocyclopropylphosphonic acid. It is a conjugate acid of a 1-aminocyclopropylphosphonate(2-).
24883429	-2.465366 4.106764 -0.24131435 -8.109622 4.477068 -11.087671 -0.48479426 11.059117 -10.760522 11.887358 7.475456 -10.605814 2.3423824 -9.546412 0.8366887 -10.593251 0.9861109 1.4098833 -16.600605 4.587386 -13.835732 -11.939857 -6.3031197 -21.40664 -1.4177803 15.217876 5.6681547 11.012196 -7.5796027 -14.816586 -4.0967894 -6.7000456 -2.6115708 16.457832 6.872365 8.206584 -8.507635 23.205746 0.2867447 13.361681 -5.2019386 -11.564009 -2.1186142 -2.0458972 -15.713013 4.8455906 -0.9724229 1.6014426 -6.8734226 12.125394 7.6898074 2.6570094 10.717727 11.425558 8.95406 -3.5022516 4.786382 -0.766516 -1.6877718 -7.878381 -3.464953 -6.188234 9.6619625 11.539049 -2.942547 1.8473194 4.49414 -0.46588135 3.2241344 -0.18907204 3.4168046 3.5651042 -14.169403 5.930669 -7.7896066 -5.946748 -4.3542747 2.5016253 10.293335 6.437972 -9.833789 -7.0622973 -6.6755824 9.8416815 7.1489615 -1.6313876 2.424373 11.868224 14.49158 -1.5486943 1.6371298 11.537365 -0.6900656 6.782335 -4.6390805 0.23874795 5.876159 -5.5039744 6.440272 8.509923 3.920118 3.2567112 -9.546234 -0.91141844 -6.314112 2.3859727 -0.44381654 -1.1310742 2.7274382 16.374615 -15.713722 2.9492154 -14.894444 -3.5164955 0.98646784 -1.4886259 1.6578851 8.600779 -2.6359205 18.592823 14.601099 1.8514342 -9.822567 -4.7792068 5.655135 -19.496943 17.355267 10.94825 2.7279975 14.903239 22.084148 -9.94945 -10.687686 14.596337 11.203889 -3.0066988 3.9664094 -0.5363961 24.506662 1.8903283 -12.273534 -0.32694048 2.5158658 8.978362 14.601366 -19.574879 -5.7368016 15.2344885 -13.419318 2.1875591 5.842531 -4.2658625 -6.6881886 4.204785 -6.6220946 -2.2152724 16.407589 8.540812 20.034409 -4.5352154 -18.149239 1.2087232 -14.165253 -8.521915 10.378103 -5.3457127 13.556392 15.925846 -12.142932 7.734052 5.264676 8.341098 2.285011 4.9467373 -0.29352397 -7.233256 22.42272 14.721819 -22.216171 -17.651682 8.961136 1.6185526 -11.163797 5.205085 11.4602165 6.6825867 -7.0735807 7.951278 4.1169 8.957067 12.989845 18.435318 -0.26936576 1.0612693 -3.9480882 -0.7035327 7.4826636 10.881189 3.5369375 0.08527398 -11.112421 -10.761789 8.574049 10.825635 -0.85476774 -9.991922 4.942466 7.4862413 -0.8033643 7.1426883 -4.8813806 6.916158 9.638714 -9.639391 10.391517 0.5483085 -15.034052 -1.8459035 7.7165112 -1.6781856 -3.561421 8.224269 -11.04406 10.468233 -21.808144 -1.7691609 -1.5239464 7.0446353 -5.3537035 5.383113 0.0053138956 6.035728 -15.147426 -7.115986 3.9621286 9.107365 11.551706 -1.859036 -3.586432 2.0620885 2.7482653 3.712425 1.0368714 -3.1224918 0.44181496 -2.7373023 8.44196 -3.667004 -8.493665 8.053148 13.682424 -0.57349277 0.5812875 7.5814133 -5.6365137 -5.5730743 11.354473 -11.485525 -2.8313715 -6.7543178 7.6434255 -12.804519 1.9450915 -3.4139438 7.8679056 2.129257 8.745067 -0.7133599 13.789726 -3.0001242 -8.270153 -0.123458564 11.006003 7.794208 11.249911 6.2179475 -8.528702 -6.5921206 5.397601 -6.3917694 -12.763379 -3.2520213 -3.702789 -4.060936 15.95104 0.14606051 7.631429 0.00796134 11.02047 4.0353093 19.320726 -3.315359 9.184747 -1.1014692 1.738562 -15.023267 9.297494 6.7033 16.623232 6.0986037	Desferrioxamine B mesylate is a methanesulfonate salt. It has a role as an iron chelator and an antidote. It contains a desferrioxamine B.
46878474	3.0646412 6.3528976 3.527515 -4.097139 -2.3691225 -9.930544 -1.98537 4.0303326 -1.0133588 3.2656534 7.308779 -6.3783717 -1.0911113 -0.46196735 -1.9659684 -2.9772227 -2.8789997 0.09468468 -7.5689692 2.9377942 -8.842207 -7.7623606 -5.628715 -5.3208823 -4.6788306 3.25566 2.2043262 3.6974337 -3.150685 -5.6139436 -2.0753818 -5.404523 -0.9432215 3.3742654 5.000655 4.1374846 -0.2127845 4.6728773 -2.2219622 5.8386235 -5.2580347 -2.7478552 -1.1561716 -1.9025509 -4.280462 3.4914305 2.1925242 0.26686433 -4.2403965 1.9973443 9.071843 -0.20986532 3.38403 3.280226 5.3693337 -1.1784111 2.4343967 -0.41059375 -4.1467423 -1.5110086 1.0456241 -4.1864195 2.7165537 4.2067018 -1.1101251 2.1195111 3.7542286 0.19865187 1.6866245 -0.047175508 1.553652 5.0390506 -4.685815 -0.10848274 -3.4119737 -0.26293695 -5.391437 0.2288589 0.5250633 4.176658 -3.4921517 -5.3626876 -1.1681134 0.48683414 1.1391766 -4.235887 4.443072 5.796072 4.0168757 2.30485 -1.2502952 -0.46464795 0.20247123 0.74739945 -3.2029386 5.020933 3.9774098 -0.79212934 -1.5383183 0.47425082 4.6696467 1.7197136 -4.6142826 -4.7253747 -2.7936304 -4.1633034 -2.448445 -0.36162257 1.0419147 3.7078412 -3.318472 -4.8484454 -3.1709647 1.4864308 5.898619 0.38231602 -0.5296568 -0.50033385 4.1674924 2.4012465 5.702747 -0.28139555 -9.018426 -0.6082747 0.9214173 -4.9264994 7.199974 8.659106 0.07672635 1.5002508 5.7032228 1.4191552 -5.402567 3.8301291 5.462695 -0.05106423 3.0243182 -0.9029543 9.178134 -0.58583385 -0.79798186 -1.0181755 -0.29863626 5.6801653 7.5509515 -7.7231994 1.2426219 5.7456985 -1.0087339 1.3336138 1.4611394 2.5243208 -7.459058 -2.318379 2.6509042 1.901485 5.982428 5.1281853 4.5100665 -0.06282461 -5.506513 3.1817918 -2.7418885 -5.057292 1.4711822 -5.130252 6.933758 0.65799725 -5.8124256 3.069344 0.8739362 6.3928766 2.5029502 -2.4511852 -1.5640302 -1.759061 9.060949 5.76962 0.41596007 -8.004334 1.7508057 1.2004488 -5.3914175 0.3750557 1.6383684 -0.937162 -1.0458883 0.6164824 3.7133398 3.7378106 3.8415084 8.891926 1.1850045 -2.2331536 -3.7777972 1.5988407 2.6362789 1.4505562 -2.4451952 -1.4275465 -6.0644913 -0.091704935 3.5774226 4.205752 3.062089 0.54968417 1.0991904 2.1810625 4.6168513 4.683841 1.3482764 -2.1731412 -0.92021155 0.3749748 -0.29354572 1.1893766 -3.5631943 0.020295337 5.785674 0.17800672 -1.4347973 1.3690884 -1.8045878 2.7480278 -7.1770964 -2.4341228 -1.4908116 0.651903 -4.542169 3.3663077 -0.3209157 4.977656 -2.9637403 -0.65460944 4.1605487 -2.8675542 4.7009993 -2.6605895 -1.6112715 -0.9077785 2.5782464 0.9369228 -0.18273813 -2.819311 6.2179513 -1.643084 -2.877803 1.9895278 -1.5567045 1.80108 4.6907167 1.7697836 0.020604007 2.6701434 -1.3043807 -0.21713422 1.8371414 -5.229967 1.37366 0.8293096 2.865785 -3.11925 1.8741187 -1.916903 2.5055535 1.1727993 1.8332063 -0.32887214 5.4067664 -3.9258664 0.4436901 1.7805628 1.8221439 -0.034556918 8.660528 3.7761855 0.9677818 -5.399674 -1.775802 0.1255974 0.2407502 -1.7451072 -4.3276587 -0.30215517 6.294651 -2.0928743 -0.4257242 0.15384915 3.535594 0.34916246 8.139796 1.2843707 4.3161488 -5.9329624 -0.37530026 -4.6220903 -3.3482692 2.6200895 5.371813 3.8307686	2-azaniumyl-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate(2-) is dianion of 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid having anionic carboxyl and phosphate groups and a protonated amino group. It is a conjugate base of a 2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid.
17040	1.1312907 2.6761103 -1.5555556 -3.4010956 -0.30509204 -1.6944389 -2.567753 2.416676 -0.45238867 0.7824186 4.876701 -3.8645892 2.088092 4.4953504 1.8667251 -2.0725772 2.1169472 -1.8875909 -5.7440715 2.9967992 -1.5822337 -2.7935874 -0.82266533 -2.6602461 -0.688007 -0.8109556 0.875161 4.2059107 -1.8852249 -4.68776 0.89563406 -0.19434354 1.4192822 4.6519427 0.22393018 4.473873 0.5358543 3.3423505 0.31159094 0.4354828 -0.498559 3.5813072 1.1327721 -3.9798682 -0.14418146 -1.3189721 4.383119 -1.8510414 1.0485349 3.3765054 4.2198176 -1.3498479 1.2194645 2.6408262 1.0629511 -0.5332991 -0.035176605 -2.3561578 -1.9779042 0.21965249 -0.43991485 0.38675207 0.20252798 0.43811086 -2.498303 1.5794845 -0.040890742 1.025976 0.0385765 1.3169746 1.1320322 1.874329 -2.80084 -0.13910437 -2.055836 -0.4604187 -4.5180044 1.4553162 4.548423 4.5074916 -0.15540947 -1.903146 0.5416666 1.8000627 -0.13430454 -1.9171742 -0.17503831 -0.40864444 3.620111 -1.3952847 -2.9486697 -0.74252164 -0.273472 2.855825 0.9961545 1.5380154 2.2567213 0.8050941 -1.7390985 0.6452088 -1.0464764 -4.3158126 -3.172048 -0.5563054 1.1170272 -0.034677684 -0.5874541 -5.7144413 1.1291418 2.3417907 -2.2530866 -1.7415566 -2.818194 -0.9939829 2.5424666 -1.775384 3.0716176 1.726282 -0.50289583 2.118731 1.236883 -0.064156055 -1.3134822 -2.5602038 4.006653 -5.2909756 4.697725 1.4119844 0.055556387 2.5911772 2.9892402 0.63462454 -5.107256 2.4819357 2.515336 1.5419072 -0.66157305 -0.6476822 3.7908475 4.604987 -1.4230522 -1.8030543 -2.8447213 0.90335774 5.6621394 -5.724239 -1.1799272 2.2796245 -3.464344 0.95701927 2.3030553 -1.1995063 -6.5652447 1.2293489 0.060577616 -0.398552 1.7100332 1.0034915 0.792747 -4.072371 -2.8704727 -0.8759215 -4.127465 -1.6791524 3.19492 -1.8086952 4.4008403 5.354697 -3.1486392 -1.260204 0.19601066 0.6327628 3.8094132 -0.023820898 0.8108716 -2.4815948 4.045727 3.5763552 -2.4477913 -0.5918454 3.40568 0.75358087 -1.8378079 0.7155012 0.96922743 0.08261947 -4.54016 1.9276239 -1.6143358 1.1609839 3.2730024 -0.45918483 -0.436107 -1.5882497 -1.933265 -2.027431 0.30266133 -0.9862997 0.29076362 -0.32366502 -0.93192905 -3.4951277 1.0953524 2.3659415 -1.3264976 0.010277726 -0.17257702 0.0411392 3.182747 2.6953142 -1.4466465 2.9996583 0.7627381 1.4487039 1.9879383 1.2794814 -2.2549915 3.1908844 0.45992953 -1.2200073 1.2541502 -3.1326818 -5.0170393 -1.1912122 -4.02909 -0.2511179 5.155761 -0.4989652 -0.17293163 -1.6974669 1.9183202 6.2809515 -1.2982879 -2.7404425 -1.4665194 0.8842055 -1.2627645 0.30877554 0.31550267 0.20089889 2.1238124 -0.9517613 -0.043740332 -0.9125867 -1.4716982 -2.4784908 2.079215 0.5062136 -2.987497 1.801221 -0.6206783 3.6523645 3.2680328 -1.286938 -2.7287812 0.17323771 1.1521891 -1.3696896 0.9483468 -3.2803044 0.48284474 -0.6977266 -2.9807954 0.9395386 -4.3004193 0.69835514 -1.0099676 0.3703806 -0.09623259 1.9225178 1.1763649 -1.4532583 1.3699645 3.424177 4.225092 -5.476264 2.1367476 2.9143052 0.98040783 0.021274507 -4.997596 -4.0462503 -3.1017458 3.7466943 2.7100859 -1.8204287 2.259458 0.6758102 3.1781754 -0.11262646 2.3879151 0.6622094 4.2181053 -3.243936 -0.3402179 -4.0824122 -0.6921481 1.4875939 -0.60103995 2.5409775	Xylylcarb is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It derives from a methylcarbamic acid and a 3,4-xylenol.
5326875	1.6559076 14.34012 -1.8253082 0.033380907 4.16649 -15.976347 -4.244732 7.431311 6.4452343 6.05233 2.1867497 -11.945635 -3.979649 9.3486 1.8588741 -3.1066637 3.8439243 1.2110598 -21.229332 8.165429 -9.605833 -9.1247225 -13.159348 -6.2301292 -10.334626 5.5667386 -2.8433073 7.0336843 -1.2147274 -10.220413 1.3398224 1.4179809 4.2094574 9.268514 15.328931 0.0094465315 -4.0558705 8.897368 0.8879907 -3.043384 -6.423322 2.1088023 -2.875999 -2.1275828 -11.956709 -0.57778126 2.169007 4.420774 0.46424586 6.738577 8.824115 -2.7973442 7.9676394 7.259606 8.448576 -3.2571487 0.11667162 -2.6779 -6.0488467 -6.3483925 1.4331007 -6.1806254 4.4999957 8.576384 -6.697628 -1.0068669 2.3122945 5.8393397 1.1436974 -1.4346226 -0.14018482 5.8108673 -13.0604 -1.1020253 0.59104264 -3.181003 -13.50807 10.897453 5.3219295 6.3928175 -2.0385785 -8.147589 1.0916911 9.994716 0.70628905 2.0827487 11.267159 4.394607 11.10551 -11.150585 -3.1677105 -2.1484582 3.0607064 0.6808353 -6.9906435 1.9358511 6.596174 -2.2642457 1.1688396 -1.2571069 4.9278913 -2.2281702 -12.758094 -0.61545956 7.507208 -0.73881096 5.050352 -2.2879016 1.7732437 14.825394 -8.028373 -0.481453 -6.8002973 -4.2299743 13.230637 -3.5566244 2.0448704 0.83141553 11.488521 10.043689 13.312783 -2.7995582 -20.045088 -1.5488279 12.777093 -17.993471 24.40683 7.7149544 -1.6170523 15.289594 7.763058 -0.76228505 -12.748153 14.002346 25.238075 1.4894052 8.115087 -0.7043333 15.80483 14.335785 -1.7362078 -3.0109596 4.226045 9.939414 18.922544 -7.35461 -6.9818864 19.381697 -16.478605 2.4633312 11.060231 1.2829642 -19.139835 -0.5378563 -5.0059533 1.2741269 18.30759 11.868233 16.240059 -10.9593525 -9.744764 -0.06229969 -19.440746 -4.395005 4.3231893 -9.434083 25.68714 9.32506 -6.078234 -1.9784636 2.2858746 3.1934583 11.941499 -5.3599834 1.7578818 -3.3460207 10.371134 6.4860077 1.129884 2.381169 -2.9139717 -0.06363475 -3.990769 -6.4000983 12.120151 -4.290457 0.05483848 -1.6886806 3.450966 -3.9270005 16.356514 7.1849756 2.0260334 -1.3763385 -5.293862 4.0202966 0.63154733 -0.5731497 -1.3854367 -1.6205082 -0.9905723 -8.270652 9.246898 12.135156 4.7557464 2.1279328 2.0142612 -6.4911175 5.225622 7.6990676 4.927087 4.60937 2.475972 4.0823894 3.2471046 9.732776 0.34225985 3.401432 3.0879378 -4.5017533 1.2370397 -15.212704 -5.6879544 2.6779683 -13.534917 -9.946854 -4.007406 -4.775344 0.66531336 -3.9060564 -0.06636746 6.179744 -1.0152524 -1.8808475 -1.8528981 2.4476573 12.869765 -0.8949493 -2.120993 -4.2066545 2.8459513 -9.130673 -5.7637095 -0.8646687 4.6972766 -2.2633955 3.2985127 -4.981821 -0.76428616 -1.2032942 10.793191 6.1413555 -1.498899 2.3962164 1.42829 10.446385 3.758584 -16.868202 -6.474861 -5.5097704 -5.280364 -7.3025365 -4.322527 2.9536 0.25991812 -4.209295 2.77502 2.352928 5.479997 0.71948445 -1.6427743 4.977427 5.7286043 0.19572243 14.024594 4.313477 2.320002 -7.8325195 -0.8358446 -0.75938106 -0.0146873295 -7.269534 -2.9566317 0.09859136 7.6287637 -10.245269 -1.8751405 -4.6339507 7.6478834 -3.0048032 6.634916 -5.4302373 12.819169 -3.4643204 2.9365673 -11.359937 0.8302754 0.31616467 2.743989 4.482825	Biotinyl-5'-AMP is a purine ribonucleoside 5'-monophosphate. It has a role as a human metabolite and a mouse metabolite. It derives from an adenosine 5'-monophosphate and a biotin. It is a conjugate acid of a biotinyl-5'-AMP(1-).
21786235	-0.87080216 3.1428328 0.054621436 -3.9069939 0.037283327 -4.1995664 -3.3564112 2.0901392 -3.909682 1.991317 3.36782 -3.4154053 1.5495584 1.5182766 1.4279588 -2.6139123 0.09589039 -0.2253995 -4.4658318 1.8510721 -3.9616416 -1.6516569 -1.3327951 -5.1299124 -0.91622514 0.17771283 1.5064925 5.003684 -1.9891787 -3.492082 -0.924258 -1.9233307 -0.058025993 1.95526 0.8319214 3.6433568 1.887234 2.1250846 -0.72954714 2.24815 -1.7523603 0.3167226 1.1318393 -2.4957976 -3.9585626 -1.8410953 3.6120856 -1.3313265 -0.87829953 3.0482132 4.3870645 0.799571 0.89786774 1.9465535 -0.09386417 -1.3378116 0.7287417 -1.9833715 -2.2548594 -0.59122354 -0.49376133 -1.00151 2.0827408 3.2367136 -1.1567609 2.2979772 0.25999832 0.094824195 0.16854441 1.0016098 -0.3762035 3.2205405 -3.7950697 0.83314717 -1.3842875 -0.6422099 -2.6428838 2.045707 1.6995754 4.292868 -1.2933848 -1.3131372 -0.078479685 1.4228034 -0.4294829 -2.1933622 1.2369318 -1.183755 4.691986 -0.26628387 -1.0678539 -2.0079281 0.107675895 2.1142354 0.2960921 1.2257948 -0.17433843 0.38874567 -3.4503975 0.38949734 -0.30897123 -0.41567686 -2.3379676 -1.8368174 0.2013105 0.10666229 -0.61691 -2.4485295 0.66746795 1.9281514 -1.7958947 -3.9830203 -5.032259 -0.79641986 2.5090823 -2.656713 2.9288635 2.47373 -0.31348163 4.1140614 0.95309514 0.44955027 -2.3268487 -0.2090251 3.5571084 -5.1768136 3.6507401 4.2494106 0.7365423 0.83419365 5.485245 0.15494904 -4.8515635 2.5007827 2.925834 0.3320184 -2.6627421 -1.7805012 4.26849 1.9625208 -2.0958176 -0.6815747 -0.37775525 3.0696108 5.723248 -7.1567445 -0.5272831 1.4298177 -4.2621226 1.5325327 4.0532174 -3.200313 -6.132261 2.2426345 -0.65784806 -0.52063125 2.0274267 1.0898359 2.6719139 -4.5162187 -2.9959624 -0.12980126 -2.2042484 -3.9620893 2.8423207 -1.4037198 5.4241085 2.9467704 -2.5582082 -0.9931052 -0.82709664 1.433805 2.5246327 0.95180064 0.6051303 -3.487104 5.142072 2.7937932 -6.9175677 -4.914589 5.457446 -0.34693184 -3.5313973 0.8087484 3.4887788 1.875552 -3.5452697 2.1690955 -0.5775339 1.6129503 4.4328766 1.3286673 -0.3231732 -2.6590645 -1.9930474 -1.1498575 2.188558 1.503635 0.78724146 -0.36317313 -1.2631385 -4.6134796 1.4100567 3.221141 -0.7291354 -0.596192 1.6192374 0.047319137 3.2671642 2.00226 -0.29362392 2.157227 0.9588347 -0.4785775 1.7813799 1.2868744 -3.1925993 1.2623881 1.0111728 -1.092969 1.17136 -1.8657503 -4.0015883 -0.18302493 -5.618934 1.3637633 2.0288372 0.86130404 -1.5329942 0.29674032 0.5814787 4.4145837 -1.5343196 -2.105009 0.9136017 0.4373145 -0.067194685 -0.16659245 0.19542027 0.17567287 0.60612434 -0.08766809 -0.23834532 -0.9241576 0.46680963 -1.6363428 0.83647025 -0.79545546 -3.4777164 1.7711406 2.43778 3.410552 2.074128 -0.3373539 -2.8990266 -0.9245428 2.8458588 -1.9503536 0.70792925 -2.3113563 0.11547853 -2.0711303 -3.3844206 0.7480635 -1.7477926 0.7043766 0.1980465 1.3730209 2.1702876 0.99158317 0.14447463 -1.711984 1.3620005 3.6102738 5.656009 -2.472753 0.8894906 2.5692968 -0.25465715 -0.24495147 -4.4809327 -2.5833938 -2.8763354 3.4182427 3.8392088 -0.53509474 2.5067225 0.50561666 3.3488553 -0.7752226 3.9017801 0.7987441 3.3035069 -2.424218 -0.27378353 -4.0304866 -0.17281923 0.28917664 1.0334523 2.6174617	3-(phenethylamino)-butan-2-one is a methyl ketone that is 2-phenylethan-1-amine in which one of the hydrogen's of the amino group is substituted by a 3-oxobutan-2-yl group. It is a volatile organic compound produced by the skin bacterium, S.schleiferi. It has a role as a bacterial metabolite and an antibacterial agent. It is a secondary amino compound, a methyl ketone, a member of benzenes and a volatile organic compound. It is a conjugate base of a 3-(phenethylamino)-butan-2-one(1+).
132282498	10.777768 22.923407 8.622904 -13.760291 7.9665017 -31.260214 -6.630429 20.033337 4.8204193 17.130037 21.061754 -18.939611 -3.2298431 7.9299145 6.0831814 -12.436206 6.1448197 2.6969056 -44.309696 14.150281 -26.49242 -25.49955 -21.116686 -28.247314 -22.372486 15.170521 5.1177897 27.210182 -12.278158 -19.35202 0.5022868 -5.902336 2.3226702 21.42078 30.941345 12.660086 -1.6279534 32.82701 -3.3539743 9.327297 -18.515144 -7.776962 -3.7321188 -8.550079 -23.732088 0.613951 5.7567544 2.385851 -4.558225 16.988096 29.41739 -0.5324972 20.641817 12.651152 25.516674 -11.411171 2.0299509 0.62936366 -8.581565 -13.753394 4.674231 -20.350899 8.273767 25.021978 1.631733 -1.5485201 7.2956047 2.3126175 8.20329 -4.99579 0.52165014 6.4767504 -25.706135 14.259368 -3.2367754 1.0981151 -24.328037 15.982912 7.5203166 8.545307 -18.571993 -14.118021 -1.06499 13.541525 5.9754057 -4.2562513 16.211658 10.005895 27.602507 -15.057991 -2.3876843 4.9803214 11.854386 1.471331 -8.88645 -2.8754203 17.437145 -2.779282 10.13388 8.88244 17.069542 11.871379 -17.069975 -2.3266482 -5.826821 4.0955453 1.6135898 -2.4093997 11.246419 30.680616 -24.666828 1.9129581 -16.24597 -4.16771 21.96764 -4.1335325 -6.1230717 4.6345196 22.151031 22.349188 31.491488 0.689981 -32.340374 -2.284576 17.082314 -42.79058 37.768017 25.488668 -6.1551223 27.327877 20.96362 -7.046779 -24.417501 25.679855 34.88849 0.9888854 14.906592 1.3381848 38.75 19.055695 -8.03565 -4.547909 4.9547496 20.787794 39.59236 -35.251247 -11.931359 40.82936 -32.235104 3.4310315 19.633434 3.1633391 -28.176886 3.7126515 -10.890181 9.7718935 26.16956 30.818323 38.547733 -12.830278 -26.25074 5.1628394 -26.750519 -16.26235 16.634846 -10.471577 36.96824 23.328516 -24.650661 4.5795493 12.601209 22.275047 10.233846 -7.2885222 -1.4809442 -7.9525075 37.070236 16.09 -9.957046 -15.796393 -0.036714002 1.2503355 -14.092042 -2.4177463 17.098463 3.22128 -4.359318 -5.616301 8.050001 6.877942 18.058424 24.750841 0.43050465 -2.5651124 -7.020154 8.8298025 3.8254542 1.9296718 3.2349422 1.5961684 -14.379232 -10.823924 16.042341 23.582273 6.132946 -4.1338544 2.4370759 -3.674564 12.161718 14.3798685 -0.80396605 1.1183311 1.846829 -6.623888 -1.8924719 11.825194 -9.025964 5.344745 19.235754 -4.932741 -5.410623 -3.378161 -13.519796 12.511453 -31.960476 -10.965171 -11.264727 -0.40565324 -2.1973941 5.2696056 -1.5151726 15.130914 -8.466787 -9.265637 0.21534126 1.8434726 30.795513 -4.843833 -8.995277 -6.2732334 5.1490054 -4.3405905 0.5351732 -9.418831 17.435232 4.1273074 5.728348 -9.441214 -6.5852757 4.6661463 19.617598 7.1176286 3.8173602 3.7316613 0.20047173 7.9115825 10.817923 -30.427135 -12.36484 -6.898907 -3.4704087 -13.455595 -3.4403772 -7.272672 11.713341 -5.968625 8.809476 -1.4707404 18.35336 -8.812291 -5.5885277 3.0566113 15.546342 0.3182683 25.393282 18.06993 -4.0267224 -19.022802 7.831889 0.9725195 -1.8428645 -9.530766 -11.312077 -1.8943394 21.10502 -8.27568 -1.7019302 -9.642015 16.420647 1.7105025 21.855816 0.17190261 23.609934 -5.93736 8.115767 -25.541418 1.6991041 7.4106855 10.65197 13.072343	Oscr#37-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#37-CoA; major species at pH 7.3. It is a conjugate base of an oscr#37-CoA.
18977209	-0.17255855 2.0363247 -0.9689036 -1.1261518 -1.668621 -4.321343 -1.2496667 0.9458249 -1.8515892 2.1859171 1.7204584 -3.0276396 1.1798403 -1.6690342 0.0047602654 -1.7704355 1.3800946 -0.76221937 -4.214973 1.8314989 -0.5666132 -2.548595 -0.20898178 -4.161325 -1.2489883 0.4498098 1.2872083 3.567547 -1.6907811 -3.376931 -1.4691896 -0.49157822 1.2110609 3.1219423 2.1470077 2.1595833 -0.90596724 1.9268174 1.7584927 3.3281155 -2.0247166 1.730174 -0.3366447 -0.91831505 -2.7151523 1.0618951 -0.6216908 0.16415784 -1.4191062 0.6229522 2.0159051 0.31666923 0.046221152 2.033795 0.8238088 1.0270336 -0.2879284 0.12477538 0.01923313 -1.9306552 0.77134186 -1.3386208 0.7083343 1.791595 -3.1062908 2.1145205 1.7840466 1.4054669 0.7605959 -0.20035538 2.8817923 2.8724725 -3.9433916 -0.88344973 -1.696289 -1.7953261 -2.8261194 0.8565706 1.1842984 2.8023248 -1.9444727 -2.472473 -1.9372159 2.4453597 1.8144342 -2.1874182 -2.9650145 0.7201793 0.7725401 0.4145043 -0.6101832 -0.25496244 0.5355051 2.6388383 -1.1057584 -0.13919926 0.50861984 -2.4834967 -2.0374563 -0.53953195 2.2004123 -1.2711622 -2.2033172 -1.8533418 -0.26985574 -0.34746772 -1.262776 0.12465589 -0.027469307 1.3673187 0.25985688 -0.27249408 -2.6117334 -1.3093426 1.2486771 -1.1641711 1.0250275 3.1410458 0.7789115 2.739521 0.5498473 -0.61271936 0.050855637 -0.82259554 -0.079913005 -1.8567562 3.4941022 3.0824564 -1.5134547 0.5279848 1.5391812 0.06994715 -3.2439506 2.139448 2.6247706 0.47423232 -0.9287805 -0.27368474 5.306227 1.2078973 0.0750822 -0.2134511 -0.5194659 2.0149999 3.382448 -4.6343617 -2.416829 2.1197958 -0.7281354 0.4712261 -0.18279421 -0.8195836 -1.7450669 0.6832368 1.643089 0.5436721 3.2285948 1.2968804 3.0394166 -1.4370302 -4.2099986 0.44304955 0.94337416 -1.5199989 0.38512182 -2.088614 4.979856 3.2033575 -2.2771566 -0.36337286 -0.7044955 2.1187947 1.8158227 0.8101464 -0.018018186 -0.41414803 3.445817 2.2584937 -1.5115409 -2.3646648 1.7664317 -2.5028105 -4.348213 -0.12694255 1.3379482 0.9056995 -3.204627 -0.50998414 0.735741 0.111781806 3.6229692 2.2521193 2.2325907 -0.56284076 -1.0439795 1.4346068 3.9931607 0.26325646 1.147723 -0.31976098 -2.4264252 0.05697561 -0.17396854 2.2776344 -0.9649465 -1.2244713 2.7105026 -0.058849603 2.1154165 1.3257459 0.34355944 1.5945741 0.9663664 -1.3512853 4.1742063 -0.5282973 -1.63028 -1.6604612 2.858198 0.2323611 0.018367972 1.6988823 -3.1993113 2.1165867 -3.2197623 1.573376 -1.4252713 1.7535418 -1.2839475 1.3664825 0.36934036 1.9847851 -2.5687902 -0.40738505 0.027996697 0.35444564 1.0190972 -1.2615387 -2.7466106 -1.5305647 0.116827354 1.1414509 -1.3942326 0.53254026 -0.28813985 -2.44485 -0.27433366 0.1606201 -1.8578279 -0.28215802 3.1342664 -0.1858114 -1.5324309 1.6766567 -0.14459896 0.53544325 2.3546069 -1.4156941 0.4275388 -1.6124234 -0.27118018 -3.6518152 -0.5311532 -1.1255035 -0.46868357 0.8228085 2.6860456 0.9668762 1.1525469 -1.5087036 -1.8515732 0.8561154 2.3051748 2.3416047 0.4982653 0.914437 -1.2328408 -0.25695518 -1.2682464 -0.34222206 -2.546864 1.0356376 1.3503957 -1.2494125 -0.26072508 -0.9867935 0.7205406 0.22926788 0.3215468 -0.007331021 3.793211 -1.9250659 0.5439637 -0.66864264 -0.2691023 -2.1352124 1.1496239 0.45906413 3.235635 2.3072968	(Z)-2,3-didehydroaspartic acid is a 2,3-dehydroamino acid resulting from the formal dehydrogenation of the side chain of aspartic acid to introduce a C=C double bond at the 2-3 position.
79	-1.6546066 1.81488 -1.1075124 -0.6501629 1.3616768 -1.9261744 -5.4792814 0.20640083 -1.1809989 1.0593991 0.9998719 -1.0217679 1.3912005 1.9740177 0.19419554 -1.3749658 1.196318 1.5484055 -5.1583395 1.5066789 0.013829917 1.1631181 -0.42483664 -2.2052562 -1.02141 -0.463269 -1.1768659 2.322858 -0.9677322 -2.7063916 0.5688042 0.010274082 1.2807549 1.3359478 0.86332905 0.107422665 2.4953406 0.8996163 1.2239188 -2.127186 -1.2706568 0.3642279 0.59910554 -0.9355798 -2.4350371 -1.7508612 3.0127695 -1.6419016 -0.6541451 -0.65089464 3.533698 0.5781233 1.828868 1.438635 -3.0373173 -0.3939584 -0.64295125 -1.601696 -2.3026118 -1.0688771 -0.6677586 -0.75832045 0.43591642 1.8265374 -0.19325295 1.0621591 -0.37220964 -0.9247184 -0.8746957 2.1035056 -0.55351657 2.5243418 -1.3671567 -0.38319573 -3.000933 1.7436614 -1.9208211 0.6678687 2.2637362 3.3140821 1.6511436 -0.110973 0.5486455 2.3172994 -2.498069 -1.0025684 2.1239393 -1.6879082 3.1352026 0.48107904 -2.3268282 -4.3808985 -1.0169371 0.12264618 0.89229655 -0.023647778 -0.16908267 0.6389246 -2.5694623 0.35350844 -0.034494102 -0.19815376 -0.76471746 -1.4829259 -0.1658575 1.3569684 0.8982611 -0.8862679 -0.49562702 1.2572402 -0.24101219 -2.262794 -0.9891093 -2.6919448 2.525451 -1.2893206 1.6963996 2.353535 1.079114 1.9306372 0.7870948 -2.7574792 -1.5583652 0.040676698 3.3530598 -2.0138018 3.0122502 1.4785478 1.7738087 0.28194445 1.2309365 -0.35600698 -2.7116857 0.16221792 3.4206357 0.9897929 -0.9737362 -3.1809 0.4285414 2.1811714 0.23285368 1.0979226 2.3285296 0.96058154 2.9320793 -3.8248606 -1.9766042 0.64485675 -4.342334 0.2111622 3.354049 -2.11204 -3.3027482 0.97714055 0.3716578 -0.12214671 -0.20582278 0.087391146 -0.29357746 -1.9242469 1.0415922 -0.00070812553 -1.2813894 0.1392422 1.2614759 -2.7209535 4.585057 1.1244493 0.44365224 -2.299395 -2.0698612 -1.7795687 4.2017455 -2.4701781 2.1589446 -3.0401447 1.6366007 -1.9761599 -3.1046255 -0.9657956 2.2016993 0.06298511 -0.12280964 -1.4455916 2.7060907 0.19604415 -3.3114605 0.9118155 -0.7649782 -0.0139673725 5.8744826 -1.0749397 -1.7782416 -1.469429 -1.6086824 -1.7725872 0.068318374 -0.31879854 1.510915 -1.2847128 2.839399 -3.1606314 0.7962259 -0.014753267 -0.37783203 1.2343205 -0.22433373 -0.043363497 3.555503 1.0937212 0.14211708 4.506789 1.5051475 2.0841658 2.88911 1.5679042 -1.4018161 3.0579212 0.15719302 -0.09759715 2.285897 -4.565596 -2.5096884 -2.3701425 -1.6409256 1.874556 2.0306866 -2.1331463 1.2267271 -0.45121333 -1.9137421 4.039644 0.5309328 -0.120726734 -0.6718315 1.6491596 -2.3163626 0.6302723 1.0343238 0.025741376 1.1306597 -3.3430681 -1.540236 -0.12348347 0.23890494 -0.6539065 2.8281488 -0.23136401 -2.7632008 1.2434555 0.3775906 1.8110628 3.948024 -0.6339847 -1.8401736 0.6967456 1.8505889 -3.3248453 0.38683888 -2.2903621 -1.8959088 0.020084448 -2.5274582 0.46429944 -1.414898 -1.7426251 -0.382869 1.0743761 1.1187081 0.9283328 1.3338225 -0.7336318 1.4825028 5.694055 5.624072 -2.450879 1.9272579 3.8251543 -1.0770502 -0.33599722 -2.653511 -4.2074285 -3.7735493 2.33813 1.6186105 -0.7056686 1.1678993 -1.8097547 0.31205 -0.46613836 2.574714 2.649516 2.5877252 -0.8443191 0.6223334 -2.053076 0.012082664 1.7014991 1.6349332 1.7667952	3-pyridinecarbonitrile is a nitrile that is pyridine substituted by a cyano group at position 3. It is a nitrile and a member of pyridines. It derives from a pyridine.
102232250	1.0619191 2.7295537 -2.1150048 -9.47752 -6.063429 -1.1835415 -4.7942977 4.9366064 -5.2762437 10.1798115 6.106758 -4.278351 7.4563894 4.0843625 3.0430114 -6.517329 7.0048676 -0.5807632 -10.854464 -5.7600784 0.07713616 -5.0214763 -5.531409 -10.137658 -5.1991367 -2.1464014 3.838644 16.75534 -4.689414 -5.7319465 -1.8833609 -0.68523586 1.0720857 2.4826953 10.131192 4.221888 -0.64610237 5.996841 0.449359 0.7320583 5.9751334 -4.651449 1.4253944 -6.0086613 -7.2490425 1.9151791 -0.9972458 1.1114665 -1.7120084 5.1225348 7.647345 -3.7488146 8.987504 8.857204 5.2170672 -1.5494947 -3.049546 -1.0195915 0.08392134 -5.90016 4.8475323 -5.9253397 -0.30109555 12.543543 -3.1197102 4.6894016 2.8777454 -4.457983 9.661696 -0.9478166 5.930906 5.161568 -10.833209 2.1818547 -3.3173347 0.58277446 -7.79591 3.2817473 5.0164366 -3.3485734 -7.5974817 0.6016919 -2.0974011 5.8778143 3.0022724 -0.30832952 0.46138102 -2.6764078 7.0698495 -2.144274 -2.0102146 5.391373 9.429178 2.6728027 -0.5649973 -1.6236608 4.8832846 -0.9915668 3.2161925 -0.9622456 4.5151596 -1.585499 -7.6304345 -4.4048715 -5.9888525 5.316188 -1.9032903 -2.203264 6.199705 4.528785 -3.1703944 1.666318 -12.018345 -1.4692383 -5.2482657 -4.4003654 -4.809764 3.0133057 6.181666 11.907941 8.21799 1.3926464 9.743704 3.0954943 1.7222031 -14.931931 6.9983983 7.6114526 -2.5420675 7.2692733 5.6664896 -4.1787615 -10.297091 5.550378 8.502176 -2.982613 -1.9098067 3.5158687 18.854902 7.968642 -7.835252 -0.5216805 -0.77050894 8.25217 5.6138215 -23.195753 -2.6687393 3.1919687 -15.466134 2.4707863 -7.4886 -0.7592837 -15.224763 8.305598 6.1735454 -3.0366952 3.7923987 13.47171 16.264725 -6.380668 -13.755388 5.433877 -0.9412498 -10.525831 1.7254952 0.13172497 0.09110448 10.565112 -6.2435718 3.5190017 2.3822684 9.274185 -2.393582 3.3195426 -5.094876 -3.605302 12.374453 7.782628 -5.134508 -5.660646 2.1305873 0.697206 -6.338741 -0.7974918 10.518045 2.2171075 -8.929645 0.051422372 1.2250042 3.0406415 2.769686 13.069687 3.6724088 -4.289993 1.18718 1.9067408 8.895727 1.2718904 4.3261013 5.455348 -1.5655589 0.45147765 5.6066566 4.920747 -3.3568738 -4.5344114 3.1611104 -4.85497 3.7443693 0.4777215 -6.378187 5.3474846 0.719852 -10.552526 5.3707724 -3.2878647 2.5815825 -3.465349 9.040598 -1.4829997 0.20213488 12.188127 -7.1873226 5.743736 -14.989427 7.8776426 -4.164508 3.44848 -2.0053842 3.8869479 0.47760406 1.2425072 -2.3901973 -8.393472 4.7667403 1.9160209 4.545946 -5.9971433 -4.5974784 -9.067958 -1.0791858 4.691531 1.8888717 -5.2976646 -3.3124032 3.9644938 -0.78553677 -0.39161515 -4.2687454 8.956313 3.266529 0.22052787 0.018128574 1.3217764 3.285881 -3.0163083 7.413534 -6.4666753 -3.0483072 -3.3214364 -1.957772 -9.855944 -5.571749 -2.383278 -1.7104566 7.774574 4.9819617 3.1050558 4.9531593 -2.4636588 -7.6020994 -2.759212 3.9208586 4.6034994 -1.3572301 5.0352216 -0.43263218 4.2462764 4.689248 -2.1096807 -14.058815 9.853883 -7.175844 -1.8345529 5.007766 -1.6318917 -2.9196668 -2.9757004 10.774877 8.198815 8.76227 4.40361 6.3630276 4.04544 -1.0156903 -6.109476 3.6532967 4.6545324 1.793553 3.3326848	Beta-geranylfarnesene is a sesterterpene that is beta-farnesene in which one of the terminal methyl hydrogens has been replaced by a geranyl group. It has a role as a bacterial metabolite. It is a sesterterpene and a polyene. It derives from a trans-beta-farnesene.
18827	1.3473877 2.9776 0.11347398 -2.1263368 -0.5700934 -0.93371236 -2.421958 1.6086258 -3.2664502 2.5790377 2.5959206 -3.3682709 1.1028554 1.4292464 -0.4086187 -1.0411422 1.3668563 -0.19918135 -3.818283 1.0160965 -2.9188623 -1.6136247 -0.46382508 -3.9404294 -2.2109916 1.168772 0.9240767 3.3130774 -2.4039297 -2.1485515 0.0064798295 -1.4506334 -1.6802027 2.5819771 3.6134067 2.0454683 -1.1272694 3.878902 -1.4272636 2.097134 -0.34459406 -3.1191165 0.23076615 0.016136125 -2.8533816 -0.4561506 -0.554701 0.3215195 -0.22112969 2.2995176 2.4893053 1.1117681 2.3002305 2.0940535 1.062143 -0.596261 0.75342005 0.82345927 0.011993974 -1.1447691 -0.13768017 -3.9833825 0.9022133 5.4248557 2.0306988 0.44651228 0.42852503 -1.4321209 1.2801743 -1.0852551 0.9287932 -0.06947826 -2.196057 1.3242875 -0.6923335 0.778699 -1.6245267 2.7865431 1.3884609 1.3069555 -2.5764902 -0.034623437 1.0208108 2.9779215 0.8407296 -1.339813 0.7865396 0.2954985 4.4683347 -1.5295129 0.10166076 1.9189267 1.4673096 -0.13205333 0.27281165 0.6745705 -0.26440898 -0.47793567 0.87894833 1.8961599 2.2250595 0.88638407 -2.372625 -0.9301208 -2.2637196 2.0199518 -0.57725203 1.2147015 0.6019242 2.494551 -1.9397031 -0.35637328 -3.3365207 -0.97303987 -0.8564694 -0.49929234 -1.8946054 1.2746596 2.6239443 2.7913907 2.9752393 1.4780492 -1.56348 -0.3016951 1.1508448 -3.7169492 1.6589901 2.844602 -1.2211275 1.2487801 3.339217 -2.3491778 -2.499269 0.9122046 2.3431053 -1.8822494 0.5720036 0.5872991 4.583173 -0.28311425 -2.0774355 0.041458532 0.14728622 2.3325417 3.4389694 -4.3571353 -1.0145472 2.5774326 -2.772268 1.2073271 -0.63216233 -0.492444 -3.8652894 2.4847648 0.17619444 -0.06508805 0.4439762 4.3248224 4.476316 -0.5756205 -2.5821955 1.7652445 -0.7420069 -2.5668182 2.0392954 0.8041036 1.8404777 2.2303252 -0.65549785 2.0964599 -0.12528752 3.6797726 -1.128555 -0.5695725 -0.8123994 0.20011152 4.690309 1.8057605 -2.3882973 -3.7692163 0.7213984 0.6110679 -1.6658382 0.51225704 3.5767355 0.7278528 -2.431675 -0.72319984 2.7036328 2.7366261 1.4619312 4.172967 -0.8914602 -0.71016157 0.56973785 1.550671 1.5914682 1.3522288 2.1713789 0.7079456 -0.8344641 -0.25849333 1.4228044 0.8128535 0.05027473 -2.1236026 -0.0036793053 -1.492258 1.2410069 0.3272109 -0.36231917 0.59854376 1.4576073 -2.6136794 0.3114801 -0.30004048 -1.1087308 -1.8041894 2.3702917 -1.4417543 -1.1549135 2.477019 -0.7231314 2.4502501 -6.432043 1.10278 -2.3973892 0.2359146 -2.0726385 2.2700553 0.20185527 0.031303346 0.62668264 -2.4006886 1.8091289 -0.7515819 3.1146128 -0.53770304 -1.7303817 -1.4634587 -0.36945868 -0.51148856 2.5316093 -2.0137506 1.649701 1.3018233 -0.35511914 -1.3635465 -1.7438172 2.208457 1.8265911 0.76481426 -0.18417749 1.3697019 1.2504885 -1.5490464 3.047494 -1.7566125 -2.310721 -0.9743644 1.3402338 -0.7742948 -1.8526889 -2.7273974 0.80700886 1.291519 2.098142 -1.5289395 3.0492346 -0.39214903 -1.3510011 -1.548096 -0.5493437 0.19924186 0.67121345 1.8159894 -0.18943623 1.0157852 2.9344974 -1.985668 -3.4270983 -0.0603853 -1.584712 1.1259019 2.695274 0.645244 -0.68540597 -1.0332952 2.3051488 1.8119056 2.2932367 1.051202 3.3815086 -0.6761791 0.46496013 -2.311319 0.7450535 0.44069842 0.4207 1.6855611	Oct-1-en-3-ol is an alkenyl alcohol with a structure based on a C8 unbranched chain with the hydroxy group at C-2 and unsaturation at C-1-C-2. It has a role as an insect attractant, a volatile oil component and a fungal metabolite. It is an alkenyl alcohol and a fatty alcohol. It derives from a hydride of an oct-1-ene.
71768113	0.742829 4.7578464 1.1197984 -0.49485046 -1.5995398 -9.934896 -0.18899885 -0.6152679 4.6726084 2.2256513 -0.7446885 -2.1719694 -4.451337 3.342484 1.3430505 0.37004095 3.9634867 -2.3620648 -10.142769 7.396493 -4.191011 -6.0468884 -5.2036495 -4.149039 -5.3751707 1.605891 0.69391745 3.5446022 -0.17560571 -1.4310776 0.60216576 0.5824216 2.5466413 5.640173 9.24919 0.17253721 -3.0275655 4.1326194 0.8501415 0.36823493 -5.8211837 2.6777334 -0.05988726 1.5371284 -0.79128873 0.1399456 -0.18833636 3.045697 -0.88361675 9.218519 3.1189055 -2.39092 4.315975 0.49114847 6.5947747 1.1745222 -1.5727303 4.4136276 -3.079629 -0.57455206 1.6647487 -3.0301974 0.017982073 5.015528 -4.008505 -0.67566025 0.80230075 3.3835294 0.11367127 -4.1243978 -0.16053247 5.2641416 -4.9894204 0.066850156 0.40085524 -4.7117696 -8.413702 6.3929853 0.79569924 2.4922094 -4.0827584 -4.430772 -1.4766215 3.101027 3.5082316 -2.4752522 3.6188974 1.389595 5.15001 -2.76841 0.07148267 -0.43158805 -1.5412345 2.8963559 -1.903238 -0.9323611 1.7509114 0.43013072 -0.90324247 -2.5699637 4.580896 -2.7938871 -7.051465 -1.2605361 5.9354243 1.7165356 -2.5929 -0.9128412 -1.1684778 4.1397696 -3.2963214 1.5290978 2.5843534 -1.0592167 7.4521623 -6.6726913 -1.2894113 3.0344625 5.540598 4.0037723 4.2711625 1.4275168 -7.2385225 -3.0210304 5.10878 -10.26331 10.0150385 4.1589904 -5.8328 4.0888157 1.0088141 1.5263075 -7.4118943 8.431952 11.707224 2.5519416 3.9910939 -0.60363865 8.038732 7.159811 -4.636807 -0.8211427 2.4997668 3.5614583 10.453527 -3.7319505 -4.8784194 8.894929 -6.072357 2.7998576 3.6751208 2.4295642 -4.92011 -0.24511641 0.12908526 2.4578338 10.31669 4.651803 8.945839 -3.334849 -10.410318 -0.08160402 -5.575106 -0.17779881 0.46272272 -2.9237669 15.300128 4.478445 -5.1928344 -0.5840934 2.0322735 4.081182 4.4246206 -1.4333968 -0.9839754 0.32754922 5.9233623 7.4912086 -1.3832066 0.6282195 -3.9444342 1.0504687 -5.7271585 0.5541784 2.1564329 -2.9137163 1.6523013 -4.2540517 1.9776793 -0.3355106 5.577919 3.8593416 2.1240053 1.7145274 -0.8974132 4.211746 2.2099457 0.64277434 0.83998835 1.1587431 1.0776818 -0.38796535 3.9460552 6.8517094 2.6040819 0.70403665 -0.51758206 0.96131265 -0.7326893 5.309616 2.2656384 -0.6680762 -3.5013084 -1.8332589 0.73624575 4.625062 -1.1189518 -2.1176379 1.2335409 -2.6336255 0.17590432 -2.506099 -1.0964249 3.6808841 -3.2162163 -6.021131 -4.9466033 1.1939834 1.19286 2.402901 -0.11512462 1.1949718 1.7963165 1.0153418 -0.77170813 1.7290014 5.7129784 0.7863371 -5.8241053 -2.7533367 -1.3045907 -3.2578876 -1.8100364 -0.016847342 2.1522613 -0.08178879 1.141113 -1.5494022 -1.6074845 -1.4717963 3.590438 1.995964 -3.6288943 2.0062165 3.0392954 4.7221174 2.5936236 -9.674172 -1.9980103 1.3600216 -5.473528 -2.6273851 -0.13399252 0.08192229 -2.0480368 -3.2218583 3.3731892 0.8930884 5.852307 -0.44866133 -0.46798834 1.4008231 0.51340055 1.5525675 8.180841 5.3378205 -0.73976564 -4.7844973 0.9726733 1.2846985 -1.332758 -2.837731 0.6102336 -0.4143316 3.9572244 -6.4050856 -3.6033154 -1.95684 6.8625426 1.0716857 2.7720358 -4.797922 9.690571 -1.1877463 1.1007226 -7.745078 -0.24980253 -3.2378695 4.7488995 2.566713	4-O-(beta-L-Araf)-cis-L-Hyp is an O(4)-glycosyl-L-hydroxyproline that is cis-L-hydroxylproline glycosylated by a beta-L-Araf moiety. It is an O(4)-glycosyl-L-hydroxyproline, a monosaccharide derivative, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It derives from a cis-4-hydroxy-L-proline. It is a tautomer of a 4-O-(beta-L-Araf)-cis-L-Hyp zwitterion.
445238	-1.3341652 3.249225 2.1375716 -0.07988765 -0.24241231 -8.705336 0.07320753 -1.5467725 5.3608723 1.6396704 -0.29666543 -2.8730762 -4.3265405 5.155481 2.5857933 -0.72800034 2.6208365 -3.4517872 -10.992644 5.606243 -2.034308 -6.026935 -4.176944 -1.9265295 -4.745138 0.69086057 0.2822212 3.0272334 0.871081 -2.4450867 1.3189209 -0.5769953 1.583618 4.647425 7.9812574 0.11233152 -2.4140809 3.9887528 0.9363411 -0.507857 -4.86066 2.2037163 -1.0239186 0.2506293 -0.72005725 -0.5608827 0.07442978 2.2202957 0.20761591 9.223847 2.8705785 -1.9029102 3.8944707 -0.11995566 5.8725963 0.61153233 -1.7295427 3.5641453 -1.8070879 -1.2792839 1.3690997 -3.5514905 0.15875295 2.9888794 -2.2053525 -1.1643472 1.281226 2.1511827 -0.5542448 -3.544135 -0.1111165 2.2869322 -3.45769 1.9897847 0.6767084 -2.8351445 -6.764659 5.5893407 -1.2176973 1.3840185 -3.33316 -3.3085399 -2.2889087 1.0958015 2.0496528 -0.9080312 3.895532 0.15891764 3.5614192 -1.6384801 -0.6182404 -0.09821656 0.3787108 0.99752265 0.21420512 -1.5744565 3.58723 2.4463375 0.54412043 -1.9723709 3.689476 -0.6050929 -5.778342 -0.27484697 3.9255917 2.5843344 0.22475207 0.19343239 0.6331066 1.6266905 -3.0071664 2.093914 1.7994742 -1.5009829 6.614295 -4.2408257 -1.5491526 2.1186585 4.3859973 2.61817 4.2734094 1.318943 -5.1520486 -1.219467 2.1577983 -8.5102825 6.4084163 2.7947204 -5.962999 3.853635 -0.13195972 1.9055344 -5.0073934 6.4828563 9.248037 2.1117964 3.0261197 -0.6343456 6.5619683 6.140825 -4.1067295 0.40059128 1.2340649 0.855967 9.524846 -3.2087536 -3.9941163 6.655889 -5.705455 1.4636887 4.1698546 1.5227588 -4.712909 2.0037262 -0.44187832 3.2262976 7.4434905 4.0329857 8.296943 -2.4079518 -7.8516154 0.7480031 -3.0160577 -0.6667034 2.8489835 -1.3851821 12.540354 3.5418766 -4.443848 0.21314575 4.022261 5.295239 3.4808187 -0.8526396 -1.3008108 0.55297637 5.297194 5.414148 -1.1155307 -0.39434373 -4.5202494 0.91064936 -4.1392803 -0.17726526 0.9488101 -2.3438835 1.5467257 -3.2078524 1.1515055 -0.31716213 2.6368594 2.114088 0.9977462 2.5404537 0.4340817 3.4623888 0.968558 -0.096586555 1.1243756 0.8790165 0.8273907 0.004355386 2.645255 5.886936 2.2759125 -0.38609233 -1.28725 0.78953683 0.37784857 3.9527688 0.8152691 -0.7939192 -3.7853515 -2.0913286 -2.564019 3.1150808 -1.015782 1.3789378 2.3437946 -3.0501378 -0.72142386 -1.5923808 0.20082527 4.277354 -1.3618851 -4.4013567 -3.872777 0.90500194 2.2926154 1.1783838 0.82742727 1.2352723 1.1402346 1.0181706 -1.0716503 0.46841708 4.6519737 -0.10961771 -5.806106 -2.6512372 -2.2115302 -1.1795254 -0.96716356 -0.49057496 3.5823889 1.3951497 0.45825252 -2.6631749 -0.8278791 -1.2671493 1.1988764 1.2807207 -2.556496 2.1980069 3.6193526 4.114866 -0.27050883 -6.173669 -2.9234798 1.6024144 -3.9220479 -2.1743681 0.7389389 0.34939337 0.7975466 -1.8286669 3.0920057 1.5487703 3.4029062 -0.38598636 0.3811521 -0.23326553 0.2094061 0.3564526 6.5930953 6.006843 0.06806883 -2.5967689 2.992536 2.5762608 -0.18443796 -1.2472131 -0.18073335 0.33178398 4.30651 -3.7363775 -2.2192202 -1.8353658 5.0467353 1.5022544 1.4679961 -2.2334535 8.014157 -1.1711295 1.5878133 -6.007131 -1.1363554 -1.6305254 3.3266022 2.6195717	Methyl beta-D-glucopyranoside is a beta-D-glucopyranoside having a methyl substituent at the anomeric position. It is a beta-D-glucoside and a methyl D-glucoside.
163567	-3.6085312 12.080648 -1.2356663 -9.934795 5.299704 -18.714497 -2.0885448 7.726428 -1.8254235 7.9907713 2.193064 -13.64544 -3.6870763 -6.6384172 -2.760385 -7.168148 1.379369 -3.726706 -25.494534 12.965803 -14.676815 -20.55887 -11.677008 -16.702993 -7.6231856 10.408687 8.382447 8.947839 -5.4482226 -13.913119 1.20922 -7.915071 3.1437738 17.103584 15.935155 6.6768923 -9.636006 16.172955 0.0850738 10.586796 -9.226397 -0.21439277 -4.7414756 0.50769305 -17.094278 -1.8541564 -3.385265 9.993753 -5.324738 20.933653 9.426332 1.2644125 10.32267 6.421686 13.545502 -4.933755 5.0314155 6.1775584 -4.0609646 -8.348338 2.6544096 -7.629956 13.414566 11.11344 -8.919032 5.0564623 9.911968 8.647873 -2.1828537 -1.6599092 0.48007503 10.640451 -19.984308 1.8047216 -4.488072 -5.551515 -14.897912 9.483714 4.9764266 12.401286 -18.852303 -12.525333 -7.0317063 14.124814 10.8527355 -7.3549395 7.646976 6.4445167 18.540606 -3.886868 -3.8190186 4.0211525 -1.5180427 11.532022 -5.508461 2.0938935 5.5287833 -2.9178545 -2.1286077 1.5908252 11.946262 3.6058154 -14.528367 -5.572718 7.156077 -2.4517195 -2.1274412 -0.72943115 -1.8231422 17.085945 -14.094242 -1.0967906 -11.047644 1.398708 15.577932 -11.535657 2.871101 8.845573 8.559482 16.144388 10.998843 -0.4417966 -18.806976 -4.2441716 9.400166 -21.554047 26.899761 16.7677 -6.848436 13.809365 18.182364 -0.42879826 -15.018532 22.065878 22.797453 -3.6560948 0.2575581 -1.7276251 30.103382 9.506538 -4.9847155 -5.502763 3.5384076 15.324489 24.474329 -18.712181 -8.326869 23.244488 -19.052336 2.625168 9.478771 3.455365 -14.876693 5.684726 -4.0917015 1.5239741 27.86073 13.887486 22.918556 -11.004966 -23.76101 -0.81430614 -17.173063 -8.714432 9.430346 -11.7053795 28.931906 13.666726 -14.969078 -0.2938569 -1.021077 12.036517 10.616678 -0.6644463 -1.0708313 -5.883358 22.704746 20.2541 -15.562534 -16.852266 2.360568 -2.4479012 -11.564759 0.76565814 13.242716 1.921262 -1.4924724 -2.1152894 11.321677 7.2173448 18.858488 17.494837 0.6123125 -1.7466867 -7.015005 7.1862235 6.0170555 7.5341387 5.4051795 -1.6172887 -8.193209 -10.994172 9.880676 16.652378 1.9873401 -3.9586844 4.1940455 3.0528758 4.437506 9.971008 3.513956 2.5248804 1.8401748 -5.112998 3.583645 9.871264 -10.400597 -2.5609853 5.827264 -2.1554334 1.8413733 2.3654418 -8.329249 9.939709 -22.882328 -4.341745 -9.816418 2.6105683 -7.117034 8.613351 -4.2477736 4.9308825 -9.795562 -6.844028 3.641263 6.244888 17.379078 -0.3287748 -5.2744474 -2.7853844 4.283546 -1.2892365 0.025465384 -3.5935938 8.809496 -4.5495796 1.8436819 -6.569595 -6.4200387 2.84813 17.489338 5.183311 -4.737767 8.366649 -3.0651252 5.342923 13.26247 -19.414408 -1.7249424 -1.7882664 -3.2170577 -15.32063 -3.4351263 -2.5074072 5.800109 -1.3061981 7.962769 9.146755 18.28889 -4.2907267 -5.7394176 1.7919102 6.6450906 5.157874 17.820923 4.0935063 -2.8494062 -8.364891 3.697411 -1.1836479 -9.189322 -5.0474997 1.5179193 1.9048334 17.446259 -8.744143 -1.9262363 2.02464 12.525615 -4.001775 18.17301 -10.231721 17.619644 -4.3082643 1.8626727 -25.559765 5.728284 0.8971924 8.549449 9.325188	Nbeta-acetylstreptothricin D is an amino sugar. It has a role as a metabolite. It is a conjugate base of a N(beta)-acetylstreptothricin D(4+).
20056857	2.9403665 4.583588 -2.837954 -1.436912 -1.5634296 -7.011806 -6.2978334 0.7634788 1.1257268 4.549863 8.042162 -6.233438 -1.2097241 12.005694 3.9735303 -1.2166522 6.0749507 -0.585029 -8.947471 7.1632867 -7.8171253 -4.7923994 -5.411886 -4.182431 -3.695584 0.3939849 -0.75489783 12.241715 -3.3410027 -2.7644958 -0.35189426 0.40486687 1.0753201 5.774322 5.350001 1.09593 -0.92805535 4.5922036 -3.5743608 -1.7396487 -4.6673145 2.166589 7.9731197 -1.0904006 0.051637843 -4.418983 6.660834 -4.7551675 -3.3595915 5.052155 5.6493807 -1.7810336 4.970633 1.7860038 -0.5229874 5.584485 -3.4732757 2.135141 -3.356731 0.29808426 2.0324621 -1.7777416 -5.311372 3.6965954 -3.0225968 -0.454511 1.48606 3.1737385 2.065931 -0.819342 -1.14435 1.4530158 -0.47751874 -1.1753068 1.947765 -6.375689 -5.83681 10.446284 7.835348 7.4857593 0.14400145 -4.27428 -1.1331729 4.2315106 1.0579646 -5.518849 0.05474943 -2.3101468 11.999838 -4.6473074 2.6066546 -3.8639228 -5.427631 2.3022037 -2.0605466 3.3690166 1.8064278 -1.1324749 -5.115086 0.5865028 -2.4620066 -7.725108 -9.08879 0.8188056 6.050618 2.4333775 -5.320157 -9.545087 -2.8045363 5.873931 -9.154436 -0.29761127 3.8415434 -1.5549135 7.6616697 -3.990606 1.7037553 -0.5331524 2.8947651 8.426741 3.902144 1.1891712 -5.415386 -5.2399025 9.863819 -9.027573 9.299067 3.3707469 -1.9991912 6.211602 4.0145965 0.35539854 -7.690433 1.9089717 7.4991407 4.4336753 6.0136266 0.37423795 4.068229 7.3407717 -6.46603 0.06759158 0.03181907 3.6326704 4.457587 -2.1841373 -4.8708987 3.8467424 -3.014328 0.79991424 1.9750403 -4.1423182 -5.434864 -0.93769217 1.853179 -0.7560109 5.1574974 0.028764326 2.8211122 -4.115894 -4.1270404 1.2838253 -7.7833843 -1.0624543 -4.0347986 -4.359737 7.1239066 1.4027708 -4.2211704 -3.3097277 0.099420235 1.3025049 3.8387408 -0.7352463 -1.532775 -2.5699236 1.0895005 6.0170293 -2.2105765 3.383888 1.2752217 6.866104 -7.329467 -1.0321093 4.4530315 -0.047225386 -2.3284986 1.6766518 0.73423934 2.2093995 7.2509246 3.6911826 5.269786 -2.145461 -2.5592585 -1.366641 6.2498236 -0.34669167 -0.1487747 1.0756087 2.1697803 -6.4811606 6.157404 5.842088 4.645883 5.8811045 0.3427364 -0.5016441 2.308995 6.2145534 -2.9179788 1.4233731 -2.5032659 -1.7387582 4.462783 2.2615974 0.23167531 -3.4720495 -3.4162672 -0.010443371 3.8191593 -7.945201 -6.596891 -0.58333564 -0.9627299 -6.446973 2.429361 -0.5301373 1.1554466 0.55221945 0.40392834 4.5169134 5.38249 -0.88826686 -0.6121491 2.0871775 2.2598653 1.4113715 -1.0816514 -4.546889 -2.8512545 -6.2648325 -4.633372 1.3110826 -5.0902243 -1.349806 5.439789 2.8018034 -2.3547075 -3.0354466 1.0785669 4.7767406 2.1609507 1.2009913 -4.6847425 3.7237256 5.145939 -5.293679 2.029414 -1.8779233 -3.9676833 -0.49647653 -3.4012022 1.9022402 -8.759069 -5.8395653 -1.4915034 0.1316531 2.8922536 3.5929408 0.55880326 -3.1750603 -2.188824 11.537214 10.599505 -4.0975685 1.3829395 -0.42047513 -0.7341876 -6.569296 -10.963683 -8.254399 -4.0313206 5.086217 4.6885004 -8.612045 -3.087836 -1.9863989 10.079994 3.2404065 2.6034117 -1.9197286 11.284381 -0.7211935 -0.29216355 -7.1404777 1.2273571 -3.0345774 2.1525638 5.9127164	Estrone 3-sulfate(1-) is the conjugate base of estrone 3-sulfate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an estrone 3-sulfate.
6450825	-1.9389182 8.238946 -3.750939 -3.9782574 3.021351 -8.279843 -11.237609 3.3706377 -7.9651513 1.9966835 5.3216777 -5.5523405 1.1911734 9.419544 5.1382127 -2.5267017 1.6755372 1.9862919 -8.975758 5.3415804 -5.500853 -0.16861296 1.600896 -7.032609 1.9279394 -1.3271085 -3.6757045 6.092092 -2.2930436 -4.956488 -3.5472329 0.4020262 4.778123 3.0413787 -1.8813721 6.779689 3.0156133 0.24586137 -0.09056774 -0.7808236 -3.659823 3.1449924 4.794587 -4.4447117 -2.9432743 -3.242721 11.859619 -7.2031612 -1.6766346 1.3615228 8.3447895 0.93680626 4.635263 2.9149048 -5.2951765 -0.111451864 -4.5246406 -7.7757125 -7.5928035 0.05140409 -1.2628533 0.6338214 -1.0977774 2.103121 -0.8566118 5.1464353 -3.4030037 0.5846637 -4.39162 4.5511127 1.046956 5.573553 -1.0024829 0.06154967 -2.21337 -1.9677682 -4.39473 8.470614 8.109355 8.81446 5.1229057 -4.2351727 3.050749 -0.8697205 -3.839522 -0.86854994 2.8931594 -3.7636313 10.767083 -2.469096 -2.658738 -12.65346 -0.91100276 1.1733153 1.6908847 2.0882077 -2.1320944 -0.36135948 -9.338258 1.4199357 -4.018578 -5.8904066 -5.519288 -3.8780103 5.4500313 1.5974891 -0.37818187 -6.1205444 2.6786265 1.5895685 -3.574361 -6.828969 -6.103886 -5.193047 7.223251 -5.207104 5.6158543 1.7156278 -0.7250346 7.0212536 1.6164591 -3.7307804 -5.6964025 -0.58308977 11.336319 -7.0977044 4.091886 6.254994 0.863644 -0.57448125 6.3572907 0.25493065 -8.841666 1.5549488 7.710702 4.643485 -4.6264577 -8.448469 -2.117875 4.891491 -2.0081196 1.2349085 -0.0114646405 4.0662374 12.964998 -7.8606734 -2.0421257 1.1248353 -8.00502 2.260704 14.430584 -9.58212 -13.744777 2.8005903 -3.1968966 -0.83577114 2.6392953 -1.3263537 -1.1790932 -11.8378105 1.664476 -1.2339169 -6.563036 -2.2968616 7.39449 -2.767387 13.280928 4.028519 -1.4434738 -4.302335 -1.7498478 -2.735299 9.373027 -2.0196323 6.348471 -6.320174 5.385933 -3.039646 -8.268357 0.40451342 10.8947525 0.4806284 -7.2102904 -3.9607418 5.369134 1.7622008 -10.584635 4.6503415 -4.4145 -1.243196 11.559218 -4.194341 -0.33352852 -3.907246 -8.514673 -5.242647 4.4837546 -0.8181683 -2.9697304 -2.0996406 4.0376806 -14.459868 2.0646422 1.3106853 2.099586 2.7946484 -0.37869594 -3.373716 9.33326 2.8906174 -2.4373631 12.509496 3.6370156 4.216652 7.921771 2.0335393 -3.902498 4.0693274 -2.0066957 -5.378785 4.5308022 -13.368632 -7.4887238 -6.7501206 -8.5475025 1.6773524 11.06001 -6.274994 2.9452624 -5.9026403 3.1356668 12.641366 5.6250057 -2.932447 -4.194282 -0.8324261 -5.350221 0.44239306 2.0109065 -0.12570645 -0.5467732 -9.2250805 -5.4373674 2.2870939 -3.272531 -4.3066745 6.8217144 -0.73518264 -6.839873 4.028332 0.5618539 8.3305 6.585833 -3.237127 -5.1202736 -0.20643038 6.435078 -2.932649 1.2297482 -10.97083 -2.4863248 -2.0912902 -9.632224 6.498413 -9.497203 -3.3477836 -3.8977299 1.4100014 -0.23310058 8.079594 3.3461685 -2.009575 1.8820021 11.58728 13.5872965 -6.6762505 4.913164 8.747797 -0.895267 -1.1011529 -8.904207 -11.196389 -5.8574715 10.788273 2.063241 -1.8070163 7.5529594 -1.2606461 5.038982 -0.8393109 0.9285295 3.722229 6.093208 -3.673444 4.7320695 -3.6624405 2.1400917 2.9239783 -0.73392254 4.7759047	Triarathene is a member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and p-chlorophenyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has a role as an acaricide and an insecticide. It is a member of thiophenes and a member of monochlorobenzenes.
135565888	-1.2947307 6.7507663 -4.4808125 1.5616205 -3.1263497 -9.367288 -4.705045 2.9040742 4.155858 1.5386108 2.807287 -5.7466445 -1.5607138 11.501804 1.309227 0.34267318 3.4991314 1.2378776 -14.461274 8.679778 -8.775161 -6.0586953 -4.0792255 -4.9823294 -6.337251 -0.7543038 -0.7130905 6.613036 -3.1189883 -3.3218663 -1.073985 -0.93999106 3.5756395 8.992033 8.664015 2.8293266 -0.53573143 3.170607 -3.3078237 -3.6274748 -1.4659241 3.4410825 1.1947777 -0.86353344 -3.750377 -2.2709975 4.6604905 -0.56810015 -0.6194751 5.7496543 5.3310328 -3.6540973 4.8273926 2.3196962 1.4636629 -0.18244731 -3.2800238 -0.28920716 -5.906685 -0.69330466 1.1531495 -0.36929765 0.031403385 8.372435 -6.4811196 0.12943189 0.71357405 7.303196 1.4928865 -2.5016 -0.6456773 4.8739786 -4.5910482 -2.993082 -0.89207274 -4.262957 -8.74952 10.043607 7.822996 9.696996 -2.0814216 -6.012861 4.191514 6.40495 -1.4892917 -4.8425612 3.5518374 0.9687612 10.032743 -6.4972687 -2.4073615 -2.5583618 -2.3220997 2.9023337 -3.402107 5.166443 2.3138661 -3.475627 -2.6088836 -1.665712 -1.0888841 -4.2844667 -9.705284 -1.7493155 10.211495 -0.41799545 -1.1775279 -4.1159606 -4.33052 6.411851 -6.514066 -3.3197558 0.9299772 -2.713961 10.222964 -5.687794 2.433036 2.031477 5.9024644 7.5671883 3.915686 -0.024421385 -12.884568 -6.6515317 8.829235 -8.386722 14.96925 3.2929764 -2.5180027 6.6805453 5.8068056 0.088513225 -10.570882 7.464293 14.395645 0.88021755 6.730177 -1.7780416 6.2512264 10.654488 -1.9662395 -2.8766081 0.8221494 5.5203323 11.361782 0.037796043 -5.3072624 9.9603 -5.273486 1.1311004 5.0368495 1.2734226 -12.357004 -3.1222558 -0.037601233 -1.5988564 11.739244 1.9363914 4.1919456 -7.50364 -6.923006 0.36494184 -11.112406 0.7339082 -0.52999455 -7.3058987 14.665377 4.070574 -6.7286897 -2.9752443 0.29409945 0.8718122 7.1408505 -2.6937068 1.0250511 -0.5853289 5.019493 8.06692 1.5832505 4.715208 -0.42822033 1.7203065 -5.1202216 -0.22327854 6.578461 -5.450847 -1.0020115 0.87344444 3.672781 -1.1504474 10.442646 5.7115784 2.1102479 -1.3729036 -2.0479546 2.2205138 4.946173 -1.6929296 -2.0562384 0.5735585 2.958029 -6.607811 7.041877 6.6994476 4.8624177 6.737517 1.1027415 -3.5886207 3.5226822 5.6370625 3.7257397 3.0642314 -0.53828216 2.8483827 5.6034207 4.793581 2.1591203 -0.905251 -4.8096995 -2.7343655 0.6111115 -11.753678 -4.3130965 -0.78491586 -7.5534797 -7.35285 -1.6807321 -2.7670305 1.6988384 -1.5657301 0.75479734 5.5772233 3.5326273 1.5760406 -0.74652445 -0.40123805 5.9964066 2.8325422 -1.8707849 -2.6095476 1.0521756 -9.886353 -5.6492677 1.3802953 0.9923598 -2.6354043 4.6956906 -0.5536855 -2.731358 -2.8642912 7.9036193 4.1262374 1.10524 3.1904688 -2.7191062 4.2008834 4.966312 -11.01859 0.33032897 -0.5882893 -3.4326963 -2.1207078 -6.331326 2.359186 -9.153569 -2.8873465 -0.011387955 -0.65734386 4.623353 3.1104655 1.9308101 -1.6416976 -1.8986975 5.4452777 11.054411 -0.76867265 3.1999125 -3.899547 -0.9285031 -5.052092 -6.2636075 -6.3264813 -2.9243677 5.9891825 6.153154 -9.440607 -4.2860484 -0.9497868 7.980453 0.27483115 1.5142071 -7.2539406 13.5927925 -5.0883408 -0.40903258 -8.382035 -0.2901084 -2.477515 3.8544939 3.1386275	Cylindrospermopsin is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer in which the carbon bearing the hydroxy group has R configuration). It is a cyanotoxin produced by several species of freshwater cyanobacteria, such as Aphanizomenon ovalisporum. It has a role as a cyanotoxin, a protein synthesis inhibitor, a hepatotoxic agent and a genotoxin. It is a member of cylindrospermopsins, a triazaacenaphthylene, an alkaloid, a pyrimidone, a secondary alcohol and an organic sulfate. It is a tautomer of a cylindrospermopsin zwitterion.
54728860	1.1109128 2.4360611 -3.35042 -2.8851101 -2.955204 -1.4152266 -0.45643747 2.9774768 1.9505959 -0.8147738 2.5957496 -4.82106 1.2953888 8.0854845 2.4353466 -1.3330569 5.4245567 -1.751594 -6.72934 1.9868121 -0.8786853 -5.3094873 1.1394267 -3.705811 -0.09142728 -0.9236786 1.0121255 5.737214 -2.6252322 -2.960626 -0.11653757 -0.7494083 3.1501203 4.746777 1.837014 6.3731213 -0.66201144 2.3095765 0.45007268 0.82196134 -0.17343092 0.23299046 -0.17782876 -7.134422 0.75183606 0.86280537 4.2819176 -1.5059189 2.0362246 3.8494308 3.2411177 -1.5176878 1.7920986 5.348454 0.69387597 0.67065287 -1.9000894 -3.3829954 -0.7533122 -0.57313436 0.5368784 -2.9015236 -1.2339892 0.95449996 -2.6202164 0.7166848 0.94093966 4.945234 -1.6034876 1.103575 3.4191232 -0.77711713 -3.0294638 -3.1962593 -2.2580163 -3.2256827 -3.286643 3.8435576 6.5027328 4.996394 -0.042045742 -3.6559067 0.05117677 1.9498688 0.8950844 -1.5486047 -1.6412517 -0.8409179 3.3770785 -2.0403266 -3.151493 -0.63417894 0.8724295 -0.1051337 -0.31953627 3.365698 2.3359199 1.4188291 -2.8647287 0.9092319 0.8984981 -7.7008853 -4.8120513 -1.7700272 0.56626856 -0.44663143 -0.29777163 -1.3551054 1.3858087 -2.6524138 -1.5042117 1.2355369 -1.8030427 -2.135532 2.0335011 -2.4249272 1.6698691 -0.19499944 1.0289496 4.624121 2.8959787 0.38904446 -2.0314143 -2.811399 3.177847 -4.0350304 4.7502103 -0.15814468 -2.2442212 1.5397847 2.9131432 1.1548072 -6.5618906 0.6075275 5.7850766 2.7134438 -0.68429726 -1.0061224 6.22337 6.4388094 -2.3122406 -2.3029335 -5.782009 2.5801873 4.7341967 -5.534346 -2.2571266 2.332165 -2.8174746 0.16196343 2.2753904 -1.6227173 -10.118368 1.5508264 -0.51901424 -0.6171031 4.4907503 2.0062523 0.25922525 -4.3027883 -3.3763852 0.63784474 -0.90204966 -2.2893193 3.7499313 -2.7862935 4.4642334 5.07601 -2.069925 -1.622334 -0.5044252 1.7422612 4.0321007 -0.8671867 -1.122533 -0.6340556 3.7127764 3.393675 -0.41341785 0.6723852 2.6222885 -1.8246607 -4.608908 -1.5025795 -0.20947704 -1.8962483 -4.81186 2.8158565 1.2741361 1.6091317 3.6328242 2.434081 0.36478233 0.10908449 -3.2934468 -2.0459352 0.35474676 -3.8214543 0.2745609 -1.4267027 -1.7283404 -2.772621 0.8462239 3.091952 -3.130998 0.0661184 1.4732544 -2.0853355 4.3483763 2.4294903 -1.3015687 4.472806 0.7150019 0.12457252 2.723012 -1.9118497 0.5121399 2.705699 2.3673444 -1.2602863 -0.6242422 -1.884699 -4.957302 1.5838605 -4.186462 -1.1075271 4.9410477 -2.0259945 1.4844136 -4.091752 3.1994345 6.084891 0.24348354 -2.1567602 0.020570893 -0.6560019 -1.2414669 -0.5983264 1.0972264 -0.66758466 0.7962703 -1.99863 -2.8175807 -0.16575858 0.39293593 -1.6904194 2.9439073 1.7561668 -1.5071657 -0.11693798 0.37942675 1.8090324 1.8776677 -0.9861596 -2.03089 -1.3677015 3.4152393 -2.2454085 1.685553 -4.1848845 0.4717177 -3.8781917 -1.4907722 1.8965154 -4.0383177 2.45619 1.2042499 0.42060286 -0.77620184 1.476705 2.175883 0.442554 3.5383625 5.8759956 2.7099452 -3.1093411 2.5263782 3.5614424 0.6439306 -1.4451444 -5.7239447 -1.6122997 -2.8495684 2.949812 2.9091277 -3.5775938 1.1281545 1.4531404 2.7726595 -0.6062172 2.429911 0.35642302 3.6085708 -2.9060326 0.059987947 -4.8977036 1.7923732 1.2575649 0.63782555 1.7896914	3,5-dimethylorsellinate is a dihydroxybenzoate that is the conjugate base of 3,5-dimethylorsellinic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3,5-dimethylorsellinic acid.
656685	2.4276621 11.760592 -8.047129 -2.4805796 0.1670286 -5.2211943 -12.987565 3.1844203 -3.7927787 1.6687713 8.022322 -11.054328 -3.8822057 15.331555 1.9060594 -3.2221985 6.9606977 3.0679474 -10.818401 7.511442 -9.643184 1.967354 -5.0694494 -8.239001 -0.5035533 -0.527168 -2.1261055 9.595015 -6.6481695 -3.4031243 -2.2142854 -0.033564385 5.063493 10.421924 1.5230201 4.676463 2.2031994 5.631054 -3.462691 -2.0643797 -4.9735675 -3.0352888 3.6210048 -2.8104722 -3.4681988 -0.56549394 11.484568 -10.873576 -1.8684701 0.31534654 5.677932 1.2567605 7.1245027 3.6133788 -4.4246397 4.7344 -5.546031 -3.6665773 -8.633217 -3.443566 5.140674 -0.83260596 -1.4343503 6.283902 -4.4223948 2.1716335 -1.6920458 5.5221653 -2.6938338 4.2843018 2.0506833 1.8021276 -2.8836663 -4.779727 -0.10205433 -5.5571694 -2.5203233 12.847949 17.108343 14.642761 1.6934888 -9.191971 -0.38524026 6.638742 -0.8797178 -5.358149 1.5624362 2.2433286 15.9133 -5.65357 -4.255854 -7.14668 -5.0851603 1.2002541 -6.145718 8.46378 -1.6424465 -1.3972161 -7.2456355 5.2556267 -1.5704434 -9.578749 -12.525713 -1.5582353 4.6094203 1.2230856 0.7050205 -4.6358542 0.8572578 4.2351007 -6.6709647 -2.8097231 -2.3252325 -4.223303 12.795761 -6.0335336 2.7580643 1.0941193 0.85346496 11.012908 5.0594954 -4.5933523 -11.671741 -1.2171406 10.0432825 -8.832534 13.02158 5.239415 1.8270302 7.2568803 6.5413322 -2.8277864 -13.473188 6.7380238 13.997773 2.074246 4.7186103 -3.5554101 2.8793569 7.998332 -6.1125154 -1.646256 2.52679 4.171512 10.829963 -3.7022834 -8.714211 9.485846 -8.247963 1.692679 10.470256 -6.210474 -9.700817 -1.3331957 -4.696883 -0.9179452 7.6321445 0.5874007 1.912101 -6.753381 -0.6633246 -1.7079482 -16.406816 -2.341673 4.229844 -9.366248 15.126723 5.459946 -3.3991938 -4.563311 -2.4578164 -2.0061605 11.366271 -4.487378 4.1942873 -1.8846534 4.3755784 4.0124116 -6.752184 1.924867 7.903639 2.9023345 -5.808241 -4.539192 7.7818437 -0.55259836 -5.1371226 7.2494974 1.1747719 1.3860354 15.715737 1.3096249 3.1694286 -0.46033067 -8.819317 -2.7800503 3.444238 -2.9295 -1.5534824 -0.8169332 5.22131 -13.461015 5.2699146 4.3688316 2.7504582 6.949725 1.7822022 -3.6142976 6.80002 7.763812 -1.9322339 9.209453 4.5341744 4.6272874 9.878673 0.6027558 0.08137217 -1.6282934 -8.012109 -1.1295333 6.6851797 -16.51287 -7.868725 -6.5931745 -9.410356 -7.6458592 6.731721 -9.247281 4.0846486 -4.5995398 2.633059 9.920647 5.295008 -0.42153347 0.1703434 3.3607097 0.10176498 3.5654397 1.5193044 0.83752346 3.173858 -15.248604 -10.294411 2.079184 -5.4423075 -3.515651 9.386207 3.2458358 -7.5244436 1.0181998 8.372771 9.339132 9.213905 0.25014836 -9.104418 0.3885732 7.6392884 -8.100526 3.0606623 -11.628378 -0.2963146 -3.6065173 -6.6004143 8.861171 -9.087901 -4.3927803 -3.9938776 0.31730425 3.7050989 8.776974 2.79081 -2.0851972 1.3633313 13.045942 17.029396 -9.195882 1.6248754 2.8898213 -6.6922803 -5.067669 -14.228325 -10.483585 -10.357641 8.078655 8.738938 -8.141199 5.2997403 -0.3872615 5.5116987 -2.6426058 4.811459 -4.011853 14.060308 -7.3304152 3.3816109 -8.927135 0.38827533 2.3142252 3.257353 3.2970896	Ziprasidone mesylate trihydrate is the methanesulfonate trihydrate salt of ziprasidone. It is a hydrate and a methanesulfonate salt. It contains a ziprasidone.
11732	-0.5335085 0.8194761 -0.49328005 -1.7202017 -2.7552488 -1.8042264 -0.114418566 -0.9576942 -1.0039673 -0.6831944 1.1647677 -3.1409903 -0.0010269433 1.4844333 -0.33689666 -0.43084309 -0.8571918 -1.5749816 -2.871998 0.92132765 -2.818118 -1.5537213 -0.6672281 -1.6003444 -2.3643956 -0.1752268 0.074769855 2.4098642 -0.27185756 -1.1313107 1.377862 -1.1920168 -1.1849213 2.288809 3.0803695 1.7850224 -0.78851354 0.08876929 -1.1784811 1.2721205 0.07181904 -0.2846349 -1.5102754 -1.4962493 -1.6537436 -0.41167375 1.1877186 0.5701147 0.58946705 2.0383525 2.101326 0.36915964 -0.0866979 1.0382886 0.47627407 0.73973775 2.1405752 0.69245434 -0.36002827 -1.7776897 -0.75106716 -2.8255105 1.9184381 3.158464 -1.0516485 0.23914596 2.177826 1.6936412 -0.86361563 -0.50322914 -0.752974 3.2000751 -2.6584551 -1.6082168 -0.53632706 -0.4982981 -2.0760918 1.314189 0.6235121 2.4386914 -0.91722256 0.954983 -0.79111195 2.1054199 1.0767449 -1.9972993 0.5496852 -0.16059612 3.3680463 -0.74557555 -1.302462 -1.6794555 -0.30060527 0.26760152 -0.5611589 2.7540212 -0.17848903 1.997904 -1.3113607 0.57588065 0.771187 -1.0427061 -0.47319925 -0.2338829 0.66395307 -0.8902931 -2.2246459 0.9202982 -0.98948836 0.72666144 -0.5598343 -2.892631 -2.082036 -0.20549245 0.17290846 -0.24860647 -0.006520547 1.9402311 0.5799721 1.5649099 0.10886066 0.92235416 -0.7696787 1.090746 0.36343962 -2.279532 2.614498 2.2782032 -0.7019244 -0.30568975 2.4971316 -0.48887953 -2.412045 -0.005638238 1.0615113 -0.4683118 -0.8578836 1.0274392 2.96701 -0.05192539 -1.7622969 -0.42939463 -1.6485556 0.96377283 1.0395362 -3.2531114 -0.54157436 0.04162182 -0.55435044 -0.5859851 -1.1757224 -1.1731901 -3.474811 2.1466858 0.8613899 -1.4008092 -0.15259436 1.1027665 1.0379448 -1.7395602 -0.20206381 0.34329122 0.15143317 -2.1218576 -0.39689982 0.17389762 1.8312119 1.1284983 -0.05581227 -0.029205665 -1.1565748 3.0364761 -0.20894298 0.7490081 -1.6925983 -1.3050523 1.2536622 2.384135 -2.263431 -3.1112323 0.30418542 -0.056349084 -0.9955362 1.0820544 1.4770851 0.43018952 -0.84748304 1.5457116 0.59476894 2.1920958 0.731347 1.7358426 0.4308617 -2.082272 1.5992924 -1.4028493 1.2720076 0.8916216 0.5049391 0.32997435 0.79701686 1.6250278 0.59261143 1.4331436 -0.36346856 -0.06853008 1.1164196 -0.19412021 0.82995325 -0.1561066 1.6699997 -1.3945851 -1.1171322 0.94316006 -0.54678106 1.7529414 -0.22329348 0.9467773 0.44152454 0.29209882 -0.64260304 -0.98289806 -0.3240823 0.0999818 -1.9958482 -0.035245784 -0.7206358 1.0884777 -1.4642863 1.767266 0.7938924 1.8773988 -1.0185968 -0.9301255 2.5954912 -0.78176916 0.058346186 -0.09242908 -0.6836008 -0.79119897 -1.6682442 1.5268824 1.1765087 -0.11171352 1.0727055 0.44888896 -1.1599666 -0.52123016 -1.3641039 -0.6745891 1.2802957 0.063802704 -0.00076112896 1.1561513 -0.15234466 -0.3657293 0.48648262 0.6089149 0.08259882 1.3079729 -0.08336916 -0.08990601 -1.1663308 1.4513292 0.34370738 1.5417848 1.2099535 0.38380215 1.1469783 -0.9545376 0.87451476 -1.7640324 -1.265208 -0.16614725 2.2010896 -0.0012203231 0.9394809 0.7756562 -0.19855604 -0.73320466 -1.438322 1.0556356 -0.3697679 2.18221 1.7939125 0.090197295 -1.6044772 0.78809977 1.2345355 0.050399765 2.1109436 0.4078786 2.0971243 -3.5188289 -1.7927244 -3.0939527 -2.1689095 -0.20180003 -0.07168561 0.20688187	3-methyl-2-butanol is a secondary alcohol that is 2-butanol carrying an additional methyl substituent at position 3. It has a role as a polar solvent and a plant metabolite. It derives from a hydride of an isopentane.
70697763	3.4810243 15.089727 0.2806077 -7.099709 -9.618471 -31.886904 -11.113094 -2.9625125 15.878526 15.2217 13.808135 -16.642508 -10.576697 28.522617 11.9423 0.4817954 20.088682 -11.530098 -43.258705 23.511889 -14.044302 -28.010492 -20.52892 -9.767083 -24.020912 1.5587537 0.47116888 33.5596 -0.4277487 -13.147315 8.9681425 -3.6728568 2.6534982 20.155594 32.613705 1.4352831 -8.113549 18.83239 -6.808553 -1.0246807 -19.526627 12.246499 8.900189 -6.5451713 -1.2154979 -11.599501 7.3021173 0.18860036 -2.7635767 32.096825 19.959808 -15.053708 18.697657 2.899788 20.056948 9.804898 -5.8531203 15.2599535 -10.551476 -3.657506 8.100603 -19.812197 -6.2371287 28.591751 -11.027828 -8.076281 10.993526 8.193348 5.4614725 -9.644544 -5.53776 10.255025 -18.820112 6.7992415 4.2621994 -13.867844 -30.150867 30.579985 9.481849 16.461987 -16.677477 -12.02234 -5.829744 13.278677 9.01328 -14.765216 9.036928 -4.7883716 32.83807 -12.028705 -0.79574853 -4.9746113 -2.8111897 5.9483786 -4.975424 3.8503466 9.644068 3.0406845 -4.416091 -8.235146 11.007071 -17.183662 -25.665554 -4.397239 17.198017 11.839556 -10.6998005 -18.849676 -4.1544995 17.305676 -17.911785 4.354225 3.3490772 -1.2911446 29.315172 -15.504786 -3.9204414 8.140851 18.036278 16.932962 15.890468 7.6097703 -16.050196 -7.015274 19.214289 -42.67643 33.345062 18.564726 -22.051022 17.99945 7.3209615 4.7033687 -31.13759 21.770655 35.79687 11.900159 10.15393 0.7955141 27.610518 27.207905 -18.243486 -0.56194293 -1.6715102 8.965084 27.639566 -23.83475 -15.310458 22.18404 -20.928581 5.1148853 7.8110604 1.4023173 -23.646023 7.946905 4.421565 8.7482605 29.254662 16.947807 30.96872 -13.6068535 -34.101494 2.170341 -16.062214 -8.07752 -1.9563439 -7.4268675 44.644222 17.932196 -24.117655 -5.1277046 12.492875 21.330273 9.974224 0.6555968 -4.9518013 -4.812205 16.638554 27.239056 -12.837819 -3.6343255 -10.495591 8.517057 -24.778645 -1.3768449 11.0010805 -4.5544524 -3.7570136 -4.417393 6.467695 5.4833994 14.635983 13.811362 10.070093 -0.57310265 3.5495543 7.312528 13.418389 0.42363042 5.5026917 6.715266 4.457558 -1.3487469 15.494449 27.0595 12.648202 5.5312767 2.253004 2.1323972 4.660723 19.023039 1.2323077 -6.789151 -16.550877 -14.647657 -1.4897623 14.235286 0.13450456 -1.4465244 5.5899434 -4.5666203 6.412533 -10.612557 -10.334437 11.551586 -10.325161 -18.080564 -9.654622 7.2506094 4.923499 8.94099 6.1294374 9.753538 5.447418 -3.7914116 1.8250657 7.8595543 15.109865 0.7035222 -16.752037 -15.812986 -10.137878 -1.3296039 -3.9340868 1.1340066 5.6238437 -0.7443758 2.3477123 -1.0937525 -7.391716 -9.620541 5.6821766 6.676373 -6.339277 7.18284 3.3404427 14.588836 5.094189 -22.503376 -2.012769 6.604514 -15.615917 -7.9422445 -4.8755717 -0.13582894 -5.402591 -8.7783165 4.4606056 2.5837312 15.081043 -2.4858224 1.7376752 -7.0032816 -2.7715542 14.680599 32.259243 8.433537 0.52436817 -6.723359 5.5071363 -0.77543354 -17.618702 -11.1948595 -5.1222353 9.499116 15.682324 -20.602692 -14.74484 -7.8474236 24.583834 6.629031 10.719333 -6.3201675 39.70425 -6.27868 0.34872836 -32.81901 -2.7546198 -10.304359 11.711373 15.004905	3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4,5-trimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-[2-O-(3,4,5-trimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a steroid saponin, a cholestanoid, a benzoate ester, an acetate ester and a 17-hydroxy steroid. It derives from a 3,4,5-trimethoxybenzoic acid.
72551439	-3.0938232 5.9705505 0.30322933 -2.8070736 1.3011727 -16.825018 -4.298919 3.4979074 5.215167 2.2605135 6.5895877 -10.826869 -4.3924184 14.5824585 9.09941 -1.4907273 7.65107 -3.6591501 -21.81618 9.338283 -6.5536466 -12.044443 -4.1228175 -8.346796 -1.1452318 -0.00037659798 -0.22598365 9.598013 -2.3111682 -4.332982 -0.071530044 -0.582312 6.1524434 6.4014764 7.9763293 3.8915946 -1.5083342 5.9277997 2.5550454 -1.7906616 -5.8502097 2.5740912 -1.702892 -6.5384336 1.4114649 -1.3095025 7.834051 -0.8495655 1.6652756 15.632364 8.739551 -0.3546944 6.194893 4.189913 3.749529 2.2164342 -7.765387 -1.4023185 -4.4244833 -1.8358665 -1.6510457 -5.306161 -1.8077722 2.1234186 -2.9993434 -0.11226542 1.9200644 3.7201815 -2.9137502 1.4662242 3.7394412 0.20056772 -3.635972 3.4494932 -2.4635525 -7.3863416 -12.633075 15.322195 7.0543904 7.6750298 -1.4515717 -8.270595 -1.670048 0.4029446 2.44954 -1.2513238 3.7627285 -1.2677073 12.130649 -6.1750083 -1.2880281 -8.401337 -1.4489896 0.56565243 2.1639137 -2.029686 4.8693285 1.7550148 -5.8451867 -0.504637 2.4389756 -7.2941923 -13.046592 -2.0090077 10.1823 3.734753 -0.17749786 -2.7761483 3.429475 -0.54230845 -7.8927274 0.9856447 -0.17396522 -1.7790692 13.683526 -8.610455 -0.822125 -0.12452117 7.374122 11.1434 8.118038 1.6690708 -10.900783 -4.8336725 10.191018 -13.718582 10.288122 8.732779 -10.17902 4.710807 2.5988243 3.390724 -11.555133 6.2021337 18.97227 7.896944 0.29296458 -6.3426223 8.833261 13.137613 -6.4460807 -2.1779506 0.28572828 7.6323786 19.972427 -8.422847 -4.44337 6.855044 -11.150813 1.3082193 13.771868 -2.4188619 -18.00934 3.8188434 -4.9106064 5.440172 12.948858 4.909803 7.3699956 -10.137031 -8.851478 1.0628917 -4.9683414 -4.3237953 12.220847 -4.0302124 23.121479 6.8820605 -5.2664676 -4.791157 3.0573485 6.5207186 10.145275 -4.437391 0.3646624 -0.2704726 9.132704 4.179299 -5.3897877 3.3942213 -0.19996955 -1.4337631 -13.269793 -3.3164039 4.201545 -3.6373513 -3.9454005 -0.34221983 -0.043470636 0.27911115 9.200786 0.55836445 1.3177054 3.6344972 -7.5088983 2.126454 4.4882655 -0.95450723 -1.8253382 -1.79791 1.9428172 -9.84214 4.463959 7.9968686 1.4997575 -0.8877449 -3.011319 -1.8009388 4.9092484 5.2402635 -1.5986177 5.441579 -3.2155983 -1.0868326 2.024743 4.766478 -2.3811643 4.866656 0.3860255 -7.777093 0.2721883 -9.57682 -5.907125 1.1474148 -6.725692 -5.3951325 4.416436 -2.3111446 4.639972 -4.130973 3.993362 9.765745 4.29902 -0.9145068 -6.7117157 -0.96707124 2.4196112 0.8090075 -5.595016 -5.2105837 -1.0202246 -7.814026 -5.7525973 -0.2941676 5.6690664 -0.8461886 4.2559943 -3.515786 -3.9798017 1.3906169 2.226172 7.431254 0.6951342 2.5851939 -0.8412777 3.074855 3.2696555 -12.309274 -1.288692 -5.3186917 -4.0255737 -7.6787043 -3.857668 5.105963 -7.3502145 -2.1052752 2.4447727 2.1870878 4.2692313 4.874524 5.245396 -2.0510373 -0.7847525 11.457964 16.352036 4.913718 4.3916035 2.206459 4.8612022 1.0702395 -8.010479 -9.202584 -4.6145267 6.069504 9.105338 -8.872246 0.8745116 -2.319045 12.82949 4.0904603 1.7213116 -1.1515514 14.773049 -2.1691775 4.381323 -10.268016 2.3498447 -3.7707696 5.616096 5.1799507	Kaempferol 7-O-beta-D-galactopyranoside is a glycosyloxyflavone that is kaempferol attached to a beta-D-galactopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a beta-D-galactoside, a monosaccharide derivative, a trihydroxyflavone, a glycosyloxyflavone and a member of flavonols. It derives from a kaempferol.
91526	-1.2480431 2.0125926 -1.1527904 -0.9612004 0.97100455 -5.433102 -3.7555802 2.114402 -2.393627 2.2356212 3.8198957 -2.4192028 -0.85629267 2.38432 2.9089522 -3.040408 -0.7879091 0.1017953 -4.7778487 1.9598212 -3.9693916 -0.35322952 0.2971122 -2.231746 0.6211021 -1.5225343 -0.51453364 2.0850632 -2.577755 -1.964415 -2.6632512 -1.1242994 -0.043936864 2.074905 -1.054992 2.5957227 0.7686571 1.4620491 -0.5882426 -0.66551864 -1.4998859 0.51428086 2.407932 0.17109513 -3.0546486 -0.7507092 4.820926 -2.4229536 -2.5130196 1.9708563 3.4510393 1.3484377 2.6628747 2.0057247 -2.4076304 1.0556289 -2.8685415 -1.7662917 -3.5940075 -0.6881884 1.6310257 0.5871555 -0.2920773 -0.6779163 -2.0857618 1.7812508 -0.10923539 0.58382446 -0.27038038 1.3518672 0.85191226 0.19880943 -0.46766967 0.2846735 -1.4597384 -1.863387 -2.4547017 3.5247154 3.5516303 4.2460313 2.4172668 -2.133911 -0.14606729 0.4038954 -1.9083251 -0.8852859 -0.71103024 -0.08244291 3.2060547 0.51034003 0.20852454 -3.3760676 -2.0196998 1.0765879 -0.17598534 1.2921745 2.3568208 -1.2340872 -3.648459 1.161838 -3.9182398 -0.28026187 -2.9669917 0.17158434 1.2518729 0.2510211 -0.77986974 -3.176041 1.9437965 0.103902966 -4.454153 -1.6876113 -0.78775334 -2.4574687 2.7077537 -0.11296368 2.489419 0.7179275 -1.2365069 4.4453335 1.7532189 -0.8487908 -3.0666854 -2.894962 3.9912162 -1.886473 2.0682693 0.59188044 1.5430822 0.7466268 2.5375326 -0.8559667 -1.9115536 1.1787297 1.3025017 1.073546 1.1814395 -4.0505342 -0.6080737 1.9379741 -1.9868599 0.013134737 0.09189664 0.8152469 6.4249697 -0.9038926 -1.5352362 1.5371925 -1.4284958 -0.26164037 5.6030183 -4.809363 -2.970626 -0.88097405 -0.6509751 0.052543428 0.94188327 -1.5571706 0.07357396 -2.1234853 0.40920115 -0.42877698 -3.1584475 0.8666613 2.2198582 -1.5685788 4.3810525 0.8340364 -2.5550463 -2.1522412 1.8508681 -0.5048244 3.4020765 -0.4316463 1.8605943 -1.0909925 3.6261883 1.3535249 -2.75338 -0.7385726 3.440531 2.9625692 -2.612686 -0.2585855 1.2373769 1.8747296 -2.8870275 2.1734762 -0.5275223 -0.09113638 3.9126654 0.6476301 0.93334275 -0.31699336 -3.352637 -2.7779896 2.9449072 0.40947765 -1.3098328 -0.84958744 -0.7297708 -7.2362585 2.6249228 3.262216 1.166215 1.3884096 0.65596056 -0.61000943 3.8180804 3.5169616 -2.037549 3.5307128 -0.37920412 1.7775278 2.693735 -0.16285023 -0.6568415 0.05758141 -1.7161634 -1.8313572 -0.17719877 -4.063529 -3.4999921 -1.0681385 -2.185274 -1.4848201 3.6626585 0.17204928 1.8288107 -0.9729933 1.0495644 5.8313236 1.0433239 0.6698812 -0.9798836 -0.2748527 -0.91140497 -0.096760556 -0.29202107 -1.1271851 0.18811822 -2.530083 -1.9437556 0.40405023 -1.6499615 -0.60930955 3.543773 -1.3848218 -2.4887805 0.9061156 -0.2112703 3.8172526 2.5483832 -1.0816547 -3.4906492 -0.35554272 1.2539682 -1.4669724 0.52012277 -2.8889925 0.083030894 -1.6297741 -1.0652571 2.3709211 -2.367289 -2.2215989 -1.7876103 2.033347 -0.24421175 3.794303 1.4884347 -1.4460351 1.2623038 5.803421 5.6680145 -2.129226 2.196601 1.7816257 1.2291167 -1.4785886 -3.892243 -3.7201586 -3.0049264 4.2034264 3.978933 -2.455249 4.3915443 -1.0907643 3.475402 0.13010076 3.659018 -0.21063721 3.4836476 -1.1777377 0.65616053 -1.5887249 -0.17419285 1.0351719 2.1802008 2.1327055	Benzenesulfonate is the simplest of the class of benzenesulfonates, in which the benzene nucleus carries no other substituents. It is a conjugate base of a benzenesulfonic acid.
54671803	-0.30823678 2.9122791 -2.2675502 0.25016096 -3.6190634 -6.499999 -4.561292 -1.646524 3.392695 5.771236 0.91811854 -1.6791543 -2.8153715 7.582535 2.0219421 1.556751 6.026328 -1.839663 -8.677182 4.0559134 -4.375716 -8.289369 -6.424292 0.1803478 -4.573096 1.7367263 -0.23703355 6.699453 1.0661981 -3.8210459 1.3126421 -1.7638499 0.1806156 3.7104607 7.9950166 -2.484792 -1.2207744 4.595181 -3.8451653 -1.7557185 -4.3509517 3.6319513 5.1725984 -1.6727421 0.059107058 -6.0811543 1.792067 -1.1592997 -1.3483124 5.637199 5.5876727 -3.9679015 5.0842695 -2.0398605 3.6437004 3.9321613 -2.88386 3.48118 -1.7143468 1.2126751 4.277881 -2.8068218 -3.1466649 7.1234803 -2.7790558 -0.7913846 2.9608257 5.7341895 1.9984853 -3.045196 -4.2107463 2.7460616 -4.698194 0.58281386 3.7631521 -3.412296 -3.3429446 6.0735364 1.5578823 4.15048 -3.2734632 -0.2353473 1.0134554 3.7122712 1.7056956 -6.103054 4.1960917 -3.0248525 7.165714 -3.079501 1.5276039 -0.25835425 -1.2027215 1.0366074 -3.9018102 2.3075452 0.1468603 1.511941 -1.5826786 -2.9918172 2.1382356 -5.2488327 -7.1619334 0.8211608 6.83933 2.377301 -1.5915848 -4.8018904 -4.3217516 3.6231585 -3.7164125 0.754722 2.6295838 -0.9428211 7.403476 -4.570262 0.2511772 1.0526029 5.275675 2.848135 0.6451763 1.4228585 -3.9102755 -1.9172779 6.1577597 -9.285546 9.3389015 2.669479 -4.64753 6.347847 3.2993112 2.1679823 -7.1639175 4.3880167 10.45294 2.3574998 3.5096881 1.7192272 4.3604684 6.3077383 -2.0468464 0.19366151 -0.7718154 1.8466406 2.3934526 -2.0578666 -3.2832055 4.174544 -5.149906 -0.1981744 0.3858437 -1.2163587 -6.809503 2.424445 1.0422622 -1.371911 6.3715596 1.7995292 3.2768667 -3.9577975 -5.6154675 1.228632 -3.2132654 -1.5803081 -3.3674004 -2.2975934 9.541184 3.703894 -6.870291 -2.0702672 0.46038103 4.063123 3.0014071 1.7807672 -2.6736088 -2.2037761 1.0557598 5.150407 -0.8288069 2.9981797 -2.7477164 3.4506469 -6.6021442 -2.1919332 2.4347985 -2.7373426 -2.6440513 0.9784384 2.3566806 0.79485875 4.5311494 3.1235092 1.9364237 -0.4467885 2.24431 0.4434654 5.0125284 0.15581593 2.004508 3.7559834 2.5190625 -2.2970536 3.0447333 6.913204 4.136015 2.5564592 1.4079534 -1.8533794 1.5127717 3.5266392 0.8879366 -1.1849954 -1.2318149 -4.457264 -0.1150862 3.1811256 0.95318717 -0.80625397 -1.0223166 -1.819527 1.5002728 -6.329951 -0.8615031 1.2887533 -1.5036635 -4.9912395 -3.7298663 -0.73954767 0.527503 2.131347 2.3725126 0.4026283 4.158745 0.18928848 0.037648425 1.1385121 1.4344407 1.0543461 -3.0209715 -4.504767 -3.5923796 -3.619805 -4.5838723 1.9028208 -1.0231581 -2.050147 -0.0019668192 1.101098 -2.4419117 -6.779362 4.2497735 1.6432979 -2.0395606 4.5188646 1.4774178 4.532583 3.4484792 -3.3864295 -0.7756451 2.9987388 -5.4884505 1.2029063 -3.4044333 -0.8026674 -4.345388 -2.2613506 0.8974179 -2.8639987 3.3981316 0.73007447 0.21788432 -3.0717175 -2.4521375 2.0957923 5.4092193 -1.3483391 -0.25938565 -0.12033665 -1.5998863 -2.0311632 -6.897382 -2.5144687 -0.37558603 4.0196276 0.81911266 -4.9315324 -7.4317846 -1.2395458 5.625717 2.8319614 -0.54615545 -3.4393456 9.158448 -1.602596 -1.6215205 -7.713913 2.833666 -3.4506078 -0.119889185 4.0897765	Mitchellene C is a sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a tertiary alcohol, an organic heterotetracyclic compound and a sesquiterpene lactone.
25244268	4.564144 6.7278976 1.7158505 -6.3237205 -1.6161544 -7.4773026 -4.2346826 2.570107 -8.010737 6.1777544 10.1816635 -7.093488 3.320588 2.4097672 1.232679 -5.0951076 2.8765035 4.486659 -10.607665 3.5134187 -4.490129 -3.6786797 -1.6704369 -9.225129 -4.8651896 6.3667393 3.8723114 11.308242 -4.9645452 -6.0250072 -1.9596721 -5.590696 -2.8927333 5.3836656 10.865891 6.2807226 -1.2631935 8.167955 -0.44115123 6.4494004 -0.1397402 -7.3485756 -0.21944037 -0.7183226 -7.781666 2.1710727 -1.309737 1.0889368 -2.6774933 2.838623 7.3110776 4.331802 5.1857305 5.4590254 2.7741318 -4.013484 -0.8889272 0.13465375 0.79862577 -3.725612 0.31267694 -7.8613005 -1.179124 9.047521 3.352004 -0.42157483 1.9151793 0.19956958 4.933016 -8.093775 4.711953 -0.5278048 -5.2855563 1.8880146 -2.0503528 1.2514791 -4.7666516 6.3048654 1.6183168 3.1910455 -4.064998 -1.3872982 0.72458285 8.348141 2.2278981 -1.0717788 -1.8591764 0.8909535 8.164609 -4.8930855 2.6346812 4.0220394 5.940525 -1.6897602 -2.039333 0.5687711 -0.39498773 0.31822237 1.0663545 3.404225 4.436715 1.1298623 -5.219682 -1.8786961 -6.8227367 5.546975 -1.5408651 0.26519084 3.9619803 7.552024 -5.7724214 0.9664912 -9.890275 -3.631434 -0.051424805 1.3003697 -4.7197833 4.562324 5.3192587 8.26653 12.612455 0.123363815 0.17476526 0.7810179 6.607299 -15.847823 8.204194 10.659313 -3.1757402 6.8963823 8.820342 -6.278189 -3.8801334 2.3309152 6.4806085 -4.2721424 3.0853364 1.184061 11.704705 2.0589588 -3.700975 0.6310657 3.620055 5.675595 8.747345 -12.56129 -3.6418555 7.733701 -5.3402157 -0.77620614 -0.30222493 -1.2245094 -8.320966 1.902305 -1.660364 1.0505931 0.99244666 8.563436 12.323906 -1.1158079 -9.829726 5.9072533 -1.4106839 -5.7182946 7.329351 -0.23048057 3.2747104 9.0762825 -3.6527638 5.0303783 0.29110572 8.40015 -1.7947457 3.1448328 -1.759834 1.4512451 12.168076 4.037916 -6.2232127 -6.9135113 2.9576504 2.3170786 -6.2584777 -0.40156707 5.7971706 2.907752 -5.2768693 -0.6093907 4.0906854 7.2475486 3.879056 11.027109 0.65739614 -2.4588513 0.80552983 5.346774 5.7737756 3.8845778 5.6958423 1.0752993 -1.6558559 1.2962177 2.6296961 1.4271926 3.5381303 -5.1821504 1.1930306 -3.9594212 3.2127695 -1.7033443 -2.888233 1.5622611 5.2319694 -8.183644 3.167251 -2.987018 -1.6662225 -5.7442904 5.52301 -2.8109999 -2.2358987 6.885788 -4.5314217 3.939536 -14.193988 2.5166264 -6.250009 0.26444274 -4.970373 5.5422306 3.6388845 2.063009 -1.4677652 -4.987798 3.4653006 -1.0020738 8.518961 -3.5883894 -6.196353 -5.4540987 -1.7034732 -1.8524381 1.1727314 -3.8728423 0.863943 4.3726454 -1.4509985 -0.5430837 -3.8061497 7.5692244 7.6570425 2.1756501 -1.3416865 2.0339239 2.829824 -3.9445934 8.212697 -1.753971 -7.7561407 -4.66508 4.3663526 -5.755405 -2.093728 -3.2832804 3.0658836 2.5518117 6.236725 -3.2711198 7.705907 -2.9095874 -5.437169 -1.9562346 2.2711024 3.185809 -0.11241545 10.107177 0.17940143 1.4098548 5.168901 -4.6568418 -6.651651 4.3561172 -3.8258827 0.5813218 7.6200914 5.3753943 0.8287387 -2.324815 6.8630314 5.0577054 6.6186447 2.896636 4.4905124 -1.3030994 1.6788275 -2.7702162 1.5208583 1.5960066 4.2237363 2.6704292	(10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is a conjugate base of a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid.
7022523	-0.4847003 0.81906843 -0.1597903 -0.23228163 -0.7903793 -0.6124383 -2.3794997 -0.67029965 -0.5144542 0.65567595 0.53285146 -1.6073861 0.5647533 0.26737803 -1.2221003 -0.57678384 0.7982105 0.28942674 -4.389573 0.8829944 0.23501608 -0.2183455 -1.0043651 -2.1251075 -1.4067817 0.16486044 -0.20745094 2.0439303 -0.9694395 -2.1799128 1.0351084 -0.7624912 -1.1242319 1.7153988 2.724304 -0.027308106 -0.57550466 1.6005181 -0.13835068 -0.45622724 -0.38594338 -1.1485488 -0.95440495 -0.7244923 -2.2294946 -0.6547847 0.65016294 0.1789315 -0.17324167 0.5036726 2.3922498 0.94361836 0.6414533 1.1704359 -1.1921495 -0.3733057 1.5721564 0.123881646 0.0129093155 -2.1023095 -1.2809453 -2.4504447 1.218377 3.16492 0.26468983 0.31144354 1.3667943 -0.37259346 -0.73713744 1.3119057 0.4715985 2.201831 -2.224786 -0.21211424 -2.6796234 0.5540842 -0.8726234 0.37805527 1.0835086 2.5421824 -0.6474025 0.44460973 -0.80490243 3.4613512 -0.68241113 -1.9524276 1.3264185 0.24911729 3.090718 0.15610199 -1.2957071 -1.920829 -0.63456756 0.047489613 0.33235383 0.99887854 0.35503182 -0.15606862 -0.5282083 1.6271126 2.2923958 0.32283294 -0.56976515 -0.2637606 -1.0146719 0.5910673 0.19550304 1.4309188 -1.1165078 1.3491297 -0.4515692 -1.3115463 -1.3314747 -1.2710944 0.5011766 0.026041655 -0.6315251 1.557185 0.29998237 1.4084568 0.876829 -0.84322643 -0.4805218 0.6143249 0.33588386 -1.2405667 2.447564 1.5491931 -0.32500467 0.68766826 1.9409151 -1.4051795 -1.3986509 0.26916033 1.3105391 -1.1888493 -0.73679 0.04290691 2.0104785 0.20233479 -1.0474844 0.3418709 1.3275111 0.5500579 1.7018408 -2.6434808 -1.8810027 1.5827733 -2.1687512 0.03114912 -0.31211814 -1.1057799 -1.375266 1.7202653 0.8398914 0.37947685 -0.26244763 2.1727715 0.40788433 0.2912605 -0.3364923 0.35613555 0.3925818 -0.73741543 0.47324777 -0.90181196 2.2162323 1.018806 0.9272835 -0.27404812 -1.6707176 1.793428 1.124928 -1.7410738 -0.01572097 -1.1248984 2.5152986 0.3158723 -2.7956727 -2.7912467 0.27491564 0.032885365 0.118280396 -0.4774057 1.4882756 0.7977271 -1.4627403 0.42281592 1.4258245 1.4839163 2.4444318 1.7488476 -1.1832751 -1.1350735 0.24097306 -0.24125832 0.49020082 1.2443202 2.032384 -0.18935649 0.789496 0.32717937 0.94491494 0.06763756 0.42687172 -1.0679712 -0.35081583 -0.4869494 0.85473156 -0.67229754 0.3663869 1.1489286 0.02931939 -0.19285989 0.9624842 1.4975555 -1.1087356 1.9733149 1.6359415 0.1558948 0.45998478 0.12123138 0.063753374 0.0059788004 -2.3066888 1.125878 -1.0905981 -0.1644317 -0.7186241 2.1161485 -0.098152235 2.1476433 -1.187617 -0.28605196 0.7061722 -0.18326002 0.29367894 0.2710274 -0.8861796 -0.9427034 0.6373029 -0.6111987 1.1969578 -0.4963125 1.2302401 0.15633726 -0.15616766 -0.8202529 -1.5905919 1.0651121 0.7359953 0.6139371 1.6966184 1.3886709 -0.04731813 -0.31846106 1.4865893 -2.210273 0.59669906 -0.1098614 -0.047098238 -0.33109796 -0.9688649 -1.67091 1.2291443 0.08740481 2.5794895 0.53103316 1.7087767 -1.4820873 0.7974765 -1.0170188 -0.50644577 2.6716876 3.3226643 0.5913937 0.4990484 1.8428797 -0.19786505 -1.1092391 -2.002683 -1.3883188 -2.6137536 0.4666842 1.9506708 0.63233346 -1.0680314 -0.37043047 1.034315 0.7164936 2.1302514 1.3927361 2.5778284 -1.64416 -0.28001943 -2.932646 -1.0231317 1.5038598 1.6346742 1.2788727	(R)-3-hydroxybutanenitrile is a 3-hydroxybutanenitrile that has R configuration. A metabolite isolated from Aspergillus sp. KJ-9, it is active against a wide variety of phytopathogenic fungi. It has a role as an antifungal agent and a fungal metabolite.
46878367	-2.4764173 6.5446754 1.9220791 -13.843755 -5.9026766 -11.479032 -2.5668073 6.0665865 -2.113667 1.0075603 7.770016 -7.579089 -2.0378122 3.5919375 2.915525 -4.720947 1.3277297 -3.550477 -17.381445 9.755687 -9.595184 -16.652853 -8.750572 -9.518523 -0.039823487 3.0032105 5.685813 6.094896 -1.3700525 -11.0187025 4.9640374 -8.453512 -0.043602966 5.4125457 6.2694874 9.688912 0.34675848 7.431125 -1.5394874 5.89269 -6.795066 -2.8190672 -3.8847764 -6.4757123 2.0694585 4.5566335 4.992275 1.136658 -5.15014 12.617963 12.804229 2.3533206 6.781083 9.838978 6.3005514 1.8447406 6.1705704 5.614253 -4.161823 -3.874319 3.5542862 -6.845767 6.4179683 3.8848789 -5.3025675 7.156358 7.7519507 -1.1070888 -5.212166 5.684986 5.7085915 3.3418317 -13.685203 -3.4046967 -11.363497 -2.2315314 -6.271254 0.73277044 8.956091 8.461827 -11.274786 -4.8221035 -2.9292946 3.2435858 8.737424 -8.08928 4.8860135 4.448396 11.365035 4.429087 -4.8707356 -2.5455902 -2.9087625 6.2288537 2.1652863 9.665286 4.834902 3.6174579 -5.5153155 2.6461194 11.843372 -5.191624 -9.971991 -7.743071 -1.8807155 -6.753916 -6.096967 4.9784093 0.1653988 1.7648156 -4.8049874 -5.088026 -8.000213 1.9385512 6.4080296 -5.2857714 0.40806773 6.9004974 3.4310381 9.653892 6.0330567 -1.1824558 -6.567185 0.67564565 5.4739375 -7.1588387 11.258824 10.059809 -6.5336375 3.1301868 10.317455 5.5756125 -17.087961 12.013298 14.0293665 1.377861 -3.8390348 -5.271271 20.734795 6.0389166 -6.1320643 -4.4627485 -4.077515 5.7635555 13.719798 -19.275543 -1.1663125 8.138585 -6.8980765 0.72947776 1.1938543 -0.5739185 -16.968203 5.1449885 2.2854002 -2.874816 13.591922 4.529367 4.47893 -4.3405194 -8.626878 0.20487964 -7.142831 -7.258171 7.887386 -5.7108154 14.047578 4.8401575 -4.808933 2.7842393 2.1978662 8.845478 8.308492 -5.2350717 -3.4532583 -0.65148145 15.143044 12.20511 -9.112575 -9.192699 2.5455267 -2.7770998 -6.834505 5.9087014 1.9028047 -2.8229322 -4.5370173 8.58836 2.7456937 3.5563006 5.933573 6.0219274 0.43177897 -0.7478725 -2.9406729 -1.8920798 2.4393396 1.0100179 1.5694913 -1.9617052 -2.3028865 -7.1567163 5.281508 5.6743526 -2.8658423 -3.1351929 -0.3271308 1.9826211 2.4391406 3.7914484 3.461837 4.7771 1.5309188 6.926428 3.1888978 2.8308535 -8.411878 3.565382 4.7565703 0.4628423 3.0929213 4.263033 -7.023226 7.4690905 -10.176951 -0.7657681 4.0422306 2.5691695 -1.7172984 3.4168036 -0.50112283 7.428723 -3.5583756 -3.4048963 6.3755198 -4.472936 0.61948496 -0.0006980486 -6.7195387 -1.8145361 3.893154 -0.3517621 -1.8414645 -6.2502027 12.902765 1.0354743 0.9680362 0.27648872 -6.336893 4.314076 5.172605 9.158792 7.092302 6.356169 -6.564216 -5.5486093 7.0312743 -8.059684 7.347318 -0.34525573 0.34417945 -7.149392 3.1260645 -2.6974962 -1.4633312 4.391862 5.9964976 5.490211 11.012148 -4.396325 7.688148 -1.4404339 -1.1507535 8.01141 12.614827 0.8493264 -0.59641 -0.09237998 1.8173912 3.7855716 -8.368528 0.74750817 -3.8266551 3.658159 14.889579 -4.570758 0.016423326 4.535426 8.916476 1.4719708 11.265207 -4.9590406 12.724646 -12.547554 -2.2092965 -15.191742 -3.1374521 3.2035751 9.798983 5.9008703	Meglumine amidotrizoate is the N-methylglucamine salt of amidotrizoic acid. Both the sodium and the meglumine salts of amidotrizoic acid have been widely used as water-soluble radioopaque media in diagnostic radiography. The use of a mixture of the two salts is often preferred, as adverse effects can be reduced. It has a role as a radioopaque medium. It contains an amidotrizoic acid anion and a N-methylglucamine.
134692081	2.0376198 20.119015 9.910116 -13.927994 2.751241 -39.642113 -3.0297818 7.9204473 7.9006186 13.323924 11.050736 -20.552523 -12.190871 3.3796856 5.0434704 -10.017463 7.8066287 -3.2327456 -52.758907 18.3035 -18.195349 -31.813002 -18.37121 -29.427023 -17.99293 17.462917 6.6958356 23.995974 -8.324902 -18.462408 6.772418 -13.1306715 2.4972627 25.157888 37.980347 10.21627 -17.658026 39.06787 -1.9603165 12.04736 -21.681087 -7.5351024 -0.28768906 -1.3584149 -21.091026 -0.43952698 -6.795327 17.158173 -5.59141 42.160732 23.437191 1.7292664 25.255085 12.434079 29.383177 -9.148033 -3.0533683 16.134762 -4.508555 -10.685161 5.1157174 -29.750605 4.3744097 32.65949 -0.20152295 -1.0629575 7.2819915 3.5619917 4.6532335 -15.746521 0.6045027 4.3199215 -25.525639 14.955433 -3.042088 -8.460587 -27.229206 27.621681 1.1893202 8.424806 -26.763908 -14.895396 -6.8264318 18.099043 13.169365 -6.284338 18.025843 9.57914 33.399197 -14.676487 4.0920844 10.449476 7.749801 3.8293962 -2.1757183 -6.8061786 15.263816 3.424385 5.736966 6.880677 25.699764 6.2962966 -29.628166 -2.2839525 0.40879738 14.8729725 -0.4109869 4.8008265 7.8401203 24.807335 -19.9589 17.891619 -7.5743694 -6.4626007 27.697437 -17.204504 -11.135826 15.686947 26.768818 29.300747 33.06262 12.058321 -30.48207 -5.842309 20.006155 -54.87208 36.80033 31.827978 -17.522474 23.426891 19.012594 -3.5400853 -28.219023 33.414085 46.00433 0.46289837 15.081085 -0.48934746 48.09349 19.937077 -23.127007 1.499848 7.947992 16.481014 52.796806 -39.258606 -22.144156 45.174953 -33.02586 5.562655 17.129972 7.5375843 -25.645489 11.194534 -8.023866 16.262035 38.703823 34.699226 54.89277 -8.438649 -44.869175 3.2838638 -23.764523 -13.391477 21.02474 -2.6780875 54.649586 26.602165 -25.856888 11.672865 18.097677 32.207054 11.652018 -5.041813 -10.263884 -0.05677174 47.045685 29.96257 -26.43115 -26.540466 -14.694442 6.0538096 -24.69616 4.5598955 16.103363 4.9818964 0.53415287 -12.678082 16.797773 13.681386 16.565506 29.870426 -0.27426392 7.1755667 0.594468 15.383339 6.59237 12.9329 14.406498 5.4736786 -9.9801035 -3.1343265 14.698414 26.65467 12.377023 -15.228463 -0.79527557 0.018857002 0.59551764 13.537396 -2.972232 -5.3467765 -3.2699935 -22.290813 -5.3742633 12.29718 -15.079988 -4.6533546 22.566889 -14.596296 -8.700981 9.796839 -10.376177 24.165394 -38.668358 -10.732968 -25.591581 6.283735 -5.280601 23.221535 0.32770145 7.720366 -5.200001 -6.1355734 -0.87199736 1.903928 34.842873 0.3672213 -31.295214 -10.74341 -4.742438 -7.6229863 5.1557164 -7.875891 18.510445 8.472561 4.655365 -15.387361 -11.705488 11.245592 16.596727 3.8090148 -11.618311 13.554232 12.924322 6.844117 11.975234 -34.835934 -20.828493 -2.324912 -8.55408 -20.631126 2.0509062 -9.837546 13.761853 -8.7351885 14.843292 -0.867073 29.792528 -10.831537 -7.098622 -3.848439 2.3857925 5.94543 25.946056 40.524567 -9.291168 -15.88306 22.525177 3.4251094 -7.8275566 -4.997457 -1.1440545 -1.6961988 30.404997 -7.166019 -7.5664983 -5.966177 29.89622 14.026925 24.453175 -8.398892 39.833153 -3.2160718 12.209706 -36.670773 4.8690867 -6.464066 20.900091 15.460573	Ganglioside GM2 (18:0) (NeuAc-N-deacetyl) is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the sialo N-acetyl group has been deacetylated. It derives from a ganglioside GM2 (18:0).
52931153	5.882024 8.67672 4.147301 -12.832644 8.7055855 -10.266802 -3.8488617 11.376397 -9.675502 6.277564 13.105927 -16.552101 2.024822 -1.6688151 -2.36869 -9.367556 -5.5360494 8.327667 -20.272163 0.26498768 -12.253904 -11.399067 -2.0440392 -22.124794 -7.744256 15.918725 0.37347782 15.761026 -11.115807 -13.338764 1.3162605 -10.104632 -2.412854 11.1401825 13.317903 12.448834 -9.130008 28.597752 -4.687437 13.149477 -6.4022827 -16.18385 -3.1573253 -5.102497 -20.374138 1.2198825 -1.1267092 3.9940917 -0.57523096 9.266328 15.45837 4.278685 12.838005 8.0761795 12.619986 -14.459412 4.279917 -2.2777116 -1.5827575 -8.090501 -1.9800371 -20.543104 6.734723 22.593332 10.234679 2.640135 -0.018917844 -4.136848 6.1421294 -4.6868396 -1.691292 -1.8103822 -10.218297 11.786575 -2.9355884 2.99211 -5.9860926 9.427449 2.1677334 4.8459263 -12.750608 -3.9178574 0.17736141 11.993653 3.0315185 -1.9269375 10.214098 7.4034824 23.617699 -8.306909 1.7924963 11.39348 11.206255 -3.2268672 -0.70352525 1.5952173 6.123737 -0.10050326 10.696386 15.222072 10.9946 10.637057 -7.8628182 -1.1960291 -17.813349 7.093192 2.5775597 0.22934657 8.194257 20.292994 -12.635571 7.593045 -17.116217 -2.80505 7.474667 2.2836199 -3.1293523 6.8622813 11.125733 16.867525 22.942875 6.433953 -17.161938 0.2686766 7.2824388 -31.637913 17.427334 23.310009 2.8125088 14.076596 21.212734 -12.303403 -9.111635 9.348831 13.081871 -2.8945491 9.695426 4.513204 27.421066 -1.284977 -12.172053 2.6675458 1.6834284 9.716941 23.689413 -27.473257 -6.34998 22.895357 -16.534103 2.6778948 8.233072 0.32672554 -16.586739 5.1618166 -10.782259 8.303091 10.417568 20.985134 28.616453 -1.7595435 -17.197826 6.4725256 -14.101831 -14.6570215 16.52545 0.28871745 11.395058 17.80523 -9.367778 14.439343 11.098404 20.791748 -1.0141796 1.7123423 -4.841063 -2.320636 30.826544 11.288287 -21.778824 -26.355795 2.4926388 3.950232 -9.79253 -1.1283376 14.572449 8.533988 -5.21931 2.3411539 8.94392 16.381996 8.258927 25.642107 -5.872026 -3.1721544 -1.346111 1.6928451 0.21947208 13.110008 7.604097 2.4477334 -14.201398 -3.3442194 6.8245087 6.543848 5.9814463 -11.488753 0.9757639 0.64816296 2.2248447 3.4106011 -7.629027 -3.3429208 7.3516984 -14.918983 -2.7780983 1.6967134 -12.823013 0.80450034 18.22698 -6.507844 -6.5486274 10.241176 -9.4155655 6.7100115 -31.922152 -0.011524633 -10.390808 -0.44864756 -10.176587 13.417389 1.3903112 5.3946133 -11.42398 -9.449873 3.9885507 0.23897374 20.881319 0.51089835 -9.327795 2.4029603 -0.48388094 -4.67522 7.43584 -6.977636 9.661239 5.8644724 3.7946634 -4.5630274 -5.758004 13.01215 9.083645 1.9410728 0.9976203 4.370275 1.6976311 -4.706064 10.001284 -14.000269 -12.393424 -9.048166 5.6513915 -10.546441 -1.6386172 -9.912434 14.949663 -0.4944679 1.7136874 -12.031618 15.096933 -6.7649674 -9.809897 -5.5296702 5.22104 2.6581 5.82774 20.023613 -7.2432294 -10.360348 12.642035 -7.5541115 -6.176057 -4.3559804 -7.3433747 -3.0014172 17.302702 5.947256 4.795051 -1.2868237 11.123581 7.7944136 18.084362 5.8883553 12.1805525 -3.7183256 8.674112 -15.593763 4.252588 4.14427 9.274302 11.179485	N-heptadecanoylsphinganine-1-phosphocholine is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is heptadecanoyl. It has a role as a mouse metabolite. It derives from a heptadecanoic acid.
57339263	-2.3430176 3.7534335 -2.9936604 -1.2387543 -0.14167541 -5.2359543 -0.72329223 3.4208415 2.5134559 -1.2972939 3.9837184 -6.0679393 2.2361405 10.703663 4.3595567 0.28709346 3.485577 2.0471706 -11.02083 3.365143 -3.4672647 -6.175908 0.5571929 -5.025259 0.78580934 -1.4309616 0.45042342 5.4096255 -1.8405278 -2.3662856 -1.3030615 -1.1547561 4.6280446 5.011861 2.756435 4.894218 -0.107711494 1.3740382 -0.088974446 -1.840941 1.3311116 -0.5654136 -0.9130914 -6.967911 0.28175902 -0.59975713 4.919027 -0.65029716 2.43354 4.393924 4.603194 -1.2310599 1.5109725 4.625047 -1.8027384 -0.37355772 -4.293931 -3.8482018 -2.886468 -0.21081913 -4.162269 0.579963 -0.021112591 1.0165503 -2.721971 -0.2234924 0.37384218 4.8545365 -2.5161288 3.7850852 3.7517471 0.07255836 -1.4982971 -1.7823669 -2.331677 -4.450576 -5.1823654 7.806169 7.9469733 7.377314 0.3390161 -5.4789934 1.3623601 1.7172529 -0.7876165 -0.6553444 0.6873709 -0.48340192 6.2081656 -4.142449 -1.8151598 -2.9597147 -0.37268502 0.84895825 0.39577076 2.632704 0.70248306 -0.32025802 -4.196246 0.5367787 -0.6989373 -5.3536363 -8.030589 -1.8551955 6.938428 -0.5552431 0.29075113 -1.421484 0.117561325 -0.9728763 -3.5906212 -3.19971 -1.5173025 -1.1892383 6.193034 -2.8188212 1.9624214 -2.379043 1.8445082 6.8581567 3.7602313 -0.05040741 -8.1051445 -3.607584 6.618782 -3.4202123 5.838144 2.4303932 -1.6022515 3.3090174 2.9537294 -0.35392442 -8.520835 -0.31939763 10.944584 4.4704595 0.5676012 -2.7773485 5.28696 8.532904 -2.0584176 -3.4082088 -0.997212 5.6276455 7.600127 -2.6933885 -2.1703732 1.7126069 -5.2503343 0.10490726 6.267439 -0.20535292 -16.121918 1.3801163 -2.2965107 -0.118032485 8.303406 0.49317592 -1.9613478 -6.8807516 -1.0262127 1.5617057 -5.202434 -2.0571795 5.8020496 -5.0489817 9.755982 3.6748374 -1.7122641 -4.140147 -1.4606407 0.6079576 5.3539176 -4.0809097 2.2717385 -1.4456514 4.262564 1.281173 -0.5499171 5.5308824 2.5001597 -3.6133423 -6.2504787 -2.5728946 4.642632 -5.318237 -5.0027413 4.1115913 -0.22919972 -0.9178127 6.0362406 2.4373875 0.7476314 -1.112836 -7.0962195 0.24941835 3.8855815 -3.5995028 -2.6770227 -1.8402964 1.6974795 -7.7983894 3.745768 2.9521363 -0.151398 1.8350363 0.28278318 -3.7028332 4.524343 1.0249099 1.3232697 7.3143163 1.2285365 2.0969286 5.723452 -0.017573059 0.12994216 3.8391352 -1.4516373 -2.5038 0.44942036 -7.915161 -3.7855873 -1.4221646 -6.2389727 -3.3413165 4.992653 -4.8221297 2.041837 -6.676573 1.674651 5.492325 1.8151313 -0.9019603 -3.562054 -1.1275501 -0.8920338 1.3286482 2.2976298 -2.1743817 1.7559633 -7.4626584 -5.679971 -0.26959884 2.178886 -2.4732928 3.2721968 -0.24133432 0.04444994 2.1511233 4.1105347 4.2109942 1.4636135 2.6340504 -2.5913553 -0.820492 1.8162285 -6.476755 1.1153312 -3.5293202 0.41192234 -5.858846 -6.4496064 3.444208 -6.8069334 0.7686032 1.4062643 0.68206954 1.2130158 2.3602362 3.4593022 -0.2426948 -1.0946293 8.289436 5.0195184 -1.047738 4.013215 3.0890365 1.9103271 -2.6811528 -6.939149 -5.2147865 -3.6787229 4.456515 5.6214004 -4.969984 0.29982698 0.3830881 6.6619654 1.0690048 -1.0560018 -0.64201087 6.4365497 -2.191219 0.5710957 -3.643293 2.2446609 -2.2195542 2.7806482 2.5173485	3,3'-bipyridine-2,2',5,5',6,6'-hexol is a bipyridine that is 3,3'-bipyridine bearing six hydroxy groups at positions 2, 2', 5, 5', 6 and 6'. It derives from a 2,3,6-trihydroxypyridine.
21124327	6.03587 10.259871 -0.4723119 -0.42021406 0.75184774 -10.224599 0.11723829 8.773892 8.284257 2.6446607 6.621156 -6.189647 -2.0979276 10.779957 0.7733831 -3.807217 3.5944343 0.15888658 -15.676024 7.5133586 -7.4687943 -9.603313 -8.740273 -3.1695673 -7.6223884 0.42014632 -0.79929054 7.5269756 -2.9620898 -7.1702127 -1.664051 -0.7619147 2.8828177 5.7223215 9.928422 3.3102007 2.2825894 6.5229783 -3.4000766 -1.7628882 -4.737854 3.4750137 0.99370956 -5.1542606 -5.621731 2.677983 4.374448 -0.22616625 0.110981 -0.1417136 10.329528 -4.968007 5.2785664 4.906636 6.821945 -4.688431 -2.1080039 -4.3459096 -7.626042 -2.4387684 2.6860747 -1.4286768 2.153477 4.982224 -2.1590748 0.826478 1.6712035 3.7259922 4.0142927 -3.0034275 1.811246 3.414059 -7.9490147 1.5669926 -0.49262753 -1.44986 -9.992519 5.7106414 4.6613665 3.3694582 -2.683541 -7.978484 1.2179698 1.3628597 -2.9505231 -1.5687629 9.097423 3.8421803 6.559363 -4.750672 -2.5161166 0.9283852 2.1100006 0.09000466 -5.9906144 2.6604738 8.0289 -1.1318672 2.2775123 -1.1387036 2.721174 0.71915835 -9.266596 -1.6071196 2.660515 -1.4454293 1.7922025 -4.666616 2.52952 8.097462 -7.31094 -2.304449 -0.13276193 -0.24509108 10.500951 -0.6135848 -0.09399712 -2.9498246 7.184521 3.9694867 9.313194 -0.97315186 -14.940306 -2.1588562 6.183781 -11.601493 12.088269 6.2674675 0.3532733 8.393662 4.6848626 1.6042328 -11.180311 8.073328 14.144216 2.1240883 10.750577 0.9082477 9.172497 10.430178 1.8362598 -2.4520328 -1.3306849 5.4116974 13.7304535 -4.789638 -1.2552344 13.785293 -7.2545905 0.69262004 7.276391 3.4709585 -15.350241 -3.323319 -0.39676687 2.8981354 10.121568 8.459546 6.527251 -4.1129475 -6.322731 1.089632 -13.950369 -2.134004 2.5539427 -7.930766 13.2976 4.735544 -9.890161 -2.342491 4.8269186 4.723586 6.993526 -4.625198 -0.95545805 -3.4842036 10.5874605 5.8790016 7.177304 3.338435 -2.5330431 2.3418229 -3.5825489 -1.5909692 2.4298592 -3.595914 0.07021515 -1.4729362 1.1816084 -2.064356 5.336581 6.281337 1.1161742 -0.69206154 -5.35456 3.6313267 1.5406346 -3.5029414 -5.0831914 0.9211376 -4.6596885 -5.4919453 4.9500904 7.8197737 5.3721485 4.389233 0.8716279 -3.175239 5.5618205 7.223821 2.7938294 0.69462454 -3.4175458 3.505684 -2.3824134 2.1663046 1.3225219 3.5762174 3.9478095 -2.4396899 -3.752442 -6.979975 -4.312171 1.9765489 -5.3567257 -8.249807 -1.8625667 -3.6031888 0.56928706 -4.182843 0.092181936 5.8321195 1.2217292 1.0046368 -2.7460642 -1.7498863 7.453959 -2.1401076 -1.2573344 -3.15521 2.5958047 -5.006956 -3.9257424 -2.8545318 5.8507257 -1.1522883 2.5084443 -0.0748494 -0.24309447 -0.9521189 4.0158763 3.6883535 1.875457 0.16030735 0.19396745 5.1938667 0.088759825 -9.42544 -2.7405493 -1.2138908 -0.97563994 -1.4263029 -1.9677104 0.6467344 0.16237703 -3.1130123 0.30719993 -0.65697086 1.2667245 -1.097987 2.275381 3.527445 4.836613 -3.5335183 9.843424 3.9653523 3.5292141 -7.441735 0.48554766 1.9789554 2.3607178 -6.946288 -5.9419065 0.7532462 4.4032063 -8.208112 -1.749031 -3.7593427 4.097611 -0.14684865 2.0193305 -2.17393 10.1079445 -4.778245 1.2865682 -6.141163 -4.530103 2.2854927 1.79101 5.1441364	DTDP(3-) is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of thymidine 5'-diphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dTDP.
46878426	0.26053268 14.025865 2.2946973 -3.3863358 -2.2258565 -22.43219 -3.007109 4.4823246 8.360453 6.606976 8.005813 -9.499828 -7.4260697 7.953512 1.2948897 -2.4550135 4.823197 -4.4275436 -24.711405 11.987426 -9.774261 -17.948545 -13.748176 -5.935176 -8.752951 3.9384725 2.4777627 9.570604 -0.8779322 -11.985642 1.8731631 -6.033256 1.1666368 10.336991 15.938168 3.4177878 -2.280208 9.60689 -0.09393416 -0.42573622 -10.369757 7.1635923 1.983161 -2.318418 -8.71449 0.32811627 2.1966164 5.622271 -5.5966535 12.612699 14.336673 -2.5145533 8.742672 5.874627 11.646157 0.12918204 -1.0487589 5.9748816 -6.405605 -4.609216 8.0575075 -7.9049864 5.3049054 9.223852 -7.9019504 -0.69121593 8.015343 3.935757 1.8176415 -4.694134 2.22629 5.8366227 -14.912113 2.0602374 -2.1121733 -1.7902312 -14.305844 10.463346 3.236351 5.3091598 -9.410532 -11.919234 -2.8315375 3.8346868 4.031845 -4.9093604 10.508753 6.5488276 11.142585 -3.30808 -1.5506558 -3.7595782 0.8931429 4.768737 -5.1254387 4.0588603 10.06525 -0.32993156 -3.2949944 -3.5060198 8.582228 -0.22853975 -15.053695 -4.131621 6.33251 -1.3982562 -1.2049344 0.33218664 1.6873498 11.317413 -9.5106735 -2.2201426 -2.8369913 -1.6522233 18.783197 -5.9039135 -3.0578556 3.005233 12.565233 8.064006 9.691678 -0.43734244 -16.852333 -3.168074 10.498793 -15.277915 18.487167 15.115292 -7.310976 12.410793 3.1131694 7.7016892 -18.710735 15.043469 24.206223 0.9052315 5.6998324 -0.86248386 21.204166 12.943736 -1.7725836 -3.6909723 2.0386782 8.443972 22.8965 -11.68038 -5.618879 19.853645 -11.122427 1.3177017 7.886317 4.398713 -18.42723 1.2743338 2.5256035 5.8437815 18.934385 12.737054 17.070189 -8.243991 -14.763592 -2.7502398 -14.684373 -4.8136444 3.949596 -8.448245 28.28166 6.896952 -13.030443 0.5896842 7.1545334 7.3753543 11.538381 -4.947056 -1.9716654 -1.1579297 19.317623 13.1867485 0.6945003 -0.8141718 -5.916835 -0.8005792 -10.497306 1.4002328 5.111966 -1.9791644 -0.2850052 -3.396965 5.711666 -1.5250696 13.214035 6.1419306 4.0463834 0.97203165 -2.3361945 8.130413 6.2085834 -0.29234236 -0.36670113 -0.6882651 -3.500715 -3.4615328 6.8947387 13.346923 7.481084 1.3390124 3.5245664 -4.669945 6.278639 8.083627 5.3103695 -0.015485741 -4.727398 3.6087728 -1.3849814 8.556262 -3.3110664 2.1576784 7.385696 -3.629501 -0.034186244 -7.8270574 -5.733947 8.752924 -11.699924 -8.788153 -7.147051 1.8613695 -0.1828785 2.4381037 2.0837789 6.725528 -0.022261754 0.8556562 0.034271896 -1.6181993 10.692455 -0.111797586 -10.040353 -9.019447 3.1412318 -3.6776848 -5.3417797 -3.6225495 9.285001 -1.8632475 0.80014235 -3.8509784 -3.8842416 -1.0461307 9.667212 6.3704534 -0.97796977 6.025384 3.1607056 9.094777 1.7837679 -13.446748 -5.050272 0.3171389 -3.9140713 -5.287812 0.3462448 1.4365646 2.4997056 -3.9637897 4.9371123 4.2930055 8.892733 -3.8469465 2.1916227 4.580129 2.4389665 0.5797004 18.115908 12.376658 1.963773 -9.025198 2.0258825 5.8049607 0.9573879 -4.2804375 -1.0162158 1.2985288 10.161698 -9.733398 -5.0241585 -4.6036096 8.803144 0.19093065 9.390872 -8.69749 20.695744 -7.5926704 1.3741361 -17.947197 -5.4104023 -1.6446142 7.1017013 7.6055894	CMP-N-acetyl-beta-neuraminate(2-) is dianion of CMP-N-acetyl-beta-neuraminate arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CMP-N-acetyl-beta-neuraminic acid.
2727	-1.7179571 2.9862454 -1.9369769 -3.5890062 3.1431825 -5.6038895 -5.5585127 2.8377671 -4.116871 1.7329693 6.5363383 -4.4128265 1.3485926 0.39739758 2.1038759 -3.1593611 -0.075847656 -0.33968735 -8.21829 3.6077409 -6.3820558 -2.8706877 0.50384086 -6.221361 0.46666202 -0.03987502 1.7439034 4.161058 -4.101576 -4.3346334 -2.1231163 -2.5188315 1.2379197 6.165658 -0.47612166 6.06304 1.3146962 3.6742744 0.9208991 1.9425312 -2.496349 -0.49606526 1.7065814 -1.1638652 -4.4345307 -2.0050976 5.616024 -3.8642828 -2.6531258 4.5318327 4.302056 3.5175285 4.688895 3.192485 0.3068273 0.9430981 -1.6121361 -0.7137175 -3.7250507 -1.6018348 1.5824319 0.3536911 1.6451013 1.3855413 -2.9253604 2.5119126 1.566042 1.1161602 -0.68224657 2.2810614 1.7778953 1.061242 -2.1338363 0.84618306 -2.457948 -0.79995185 -3.4541128 3.3050523 5.7846127 6.5150433 0.22448942 -3.511854 -0.9203393 2.4015446 -0.3335557 -1.6101032 -2.025385 1.734675 6.6771455 -0.8160265 -1.0843174 -2.8145785 -1.5435697 4.0484633 0.46974716 1.4991871 2.7636209 -1.6637214 -4.1393147 2.3830004 -1.7605906 0.07351279 -5.283166 0.02432482 1.1606984 0.39641547 -1.325787 -3.0940685 0.5781406 4.2615523 -6.571345 -3.1431794 -2.7491891 -3.0610619 2.6075504 -1.1282462 3.0591893 3.6268504 -1.7343109 6.3840446 2.9237287 -3.1878734 -3.2762797 -3.5441551 4.7755613 -3.310594 5.764601 2.2497504 0.66098136 3.7761824 5.8790064 -1.0863729 -5.111682 5.5128484 4.08832 0.53495944 -0.008043326 -3.2899787 4.052191 3.5856063 -1.1809952 -1.5910834 0.12654185 1.3899552 7.1632795 -6.1379833 -3.4538243 4.3357606 -4.6571164 -0.2601905 5.6132684 -3.581994 -2.1749032 0.866075 -0.40483916 -1.3635556 3.9727583 -0.4264633 1.6862507 -3.714741 -2.436468 -1.7188722 -5.9497495 -0.8868077 4.7135878 -3.9345183 7.6542253 3.7728338 -5.6209903 -2.0178156 0.7657694 0.6531468 4.1631346 0.07462868 1.9142256 -1.8653021 5.840529 2.2309573 -5.3288364 -3.141693 5.1824365 2.5026097 -2.8284261 1.1953112 3.7162566 3.3408108 -3.7715952 1.9005842 -0.5166312 0.70900166 6.7496367 1.8657594 1.0466716 -0.41011232 -2.456399 -2.4887295 3.783469 -0.066641316 -0.11296561 -1.9866637 -0.8266063 -9.061561 3.0993 4.402483 -0.43459976 1.9652365 0.78955925 0.6059317 4.630449 4.1397815 -3.6384854 4.4629683 2.0975032 0.91010576 4.3917246 2.3193467 -3.4726255 -0.31129983 -1.9265784 -0.7721739 0.6023601 -3.152537 -6.961225 0.1535928 -3.8549685 0.057282224 3.071227 -1.0244117 1.7434629 -0.035355914 0.20449299 6.750242 -0.56792283 -2.2201624 -0.48141065 2.0729966 1.5085654 0.47833085 -1.027236 0.9653424 1.2892392 -1.6542773 -0.2647622 0.7205524 -2.319707 -1.2308878 5.892139 -1.6412039 -4.2029333 1.6291407 2.4116502 3.826148 3.6249535 -0.84385574 -6.0283613 -1.5666937 3.6312556 -0.9054324 0.95932615 -4.0405064 1.213448 -2.1649582 -2.212057 2.3743818 -2.1827507 -1.7277404 0.037718058 3.1727076 2.3972201 2.6637902 1.426599 -2.4822633 2.2597082 6.0057673 7.29681 -4.990215 0.6727222 3.1379187 2.0105605 -0.2848646 -6.314423 -4.039884 -1.9991457 5.6524215 4.8908105 -0.8024822 4.582282 -1.3110243 3.913882 -1.4093667 6.2742662 -0.45855594 4.1223745 -2.447408 1.2432199 -3.5732782 0.7228687 3.0610166 2.4683108 2.3289876	Chlorpropamide is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is substituted by 4-chlorobenzenesulfonyl group and a hydrogen attached to the other nitrogen is substituted by propyl group. Chlorpropamide is a hypoglycaemic agent used in the treatment of type 2 (non-insulin-dependent) diabetes mellitus not responding to dietary modification. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a N-sulfonylurea and a member of monochlorobenzenes.
46878571	2.096721 5.4713554 1.4333692 -4.2328744 -1.6606302 -5.154724 -3.27566 5.295518 0.8631526 3.1772523 6.5191865 -5.6750445 1.2163724 6.4272914 1.804549 -3.5511587 0.8238577 0.21779248 -8.386478 2.728824 -7.508695 -5.9208374 -5.1757402 -5.550552 -4.9569526 1.7943118 0.5616832 7.165036 -4.0893936 -3.3084729 -0.89297104 -2.9375906 2.0564523 2.9561846 4.514169 3.5989354 2.3209083 3.8974824 -1.633902 2.0629308 -3.9868603 -1.8569403 -0.6205478 -4.5638614 -3.2240295 0.8512137 6.3719344 -2.764476 -1.043351 1.4270765 7.7533855 -2.188504 5.0025687 4.517171 4.597111 -1.0862423 -0.164744 -3.2572489 -5.6631637 -2.1183264 -0.8021071 -3.878677 1.0216861 3.642541 0.37008703 1.6690536 1.2959093 0.6041016 1.7393062 1.3383036 0.9877981 2.4882278 -6.1536674 -2.2260208 -3.3904562 -0.6789619 -5.5726943 2.726231 4.1866918 4.98038 -0.8757594 -3.591474 -0.036782324 -0.9687039 -1.3085842 -1.4129337 3.1981456 2.941042 6.1264367 0.18806884 -3.6251726 -1.0051277 1.0811859 -1.6186373 -2.5579543 4.2917476 4.2879415 0.96086085 -1.5690101 0.1640864 3.974518 -2.5529888 -6.1564746 -2.9637778 -1.5716726 -2.2908711 0.97133046 -2.4135063 2.4797049 2.1690729 -3.5866401 -3.1951354 -3.5476549 -0.607458 6.3745217 -1.0434462 2.5030105 -2.3957841 3.7513602 4.503249 7.207369 -1.1457136 -8.4251585 -0.6026729 3.5307765 -6.876589 8.37017 4.7954273 0.899523 3.4416947 6.6270547 0.62837183 -7.503207 3.2678437 7.793982 3.0181816 3.4163356 -1.7111737 9.444645 3.855405 -2.3708951 -0.81525445 -2.3946242 5.0383058 6.504882 -9.77351 0.6535964 5.078839 -5.9876533 2.0127022 3.8538816 0.07610987 -12.243639 -1.9463514 -0.25281116 1.0254893 6.885967 4.763844 3.1403751 -3.1434078 -4.0556803 3.351734 -4.0702877 -5.701715 3.2679017 -6.589975 7.007756 3.2586696 -3.8438988 0.18826649 0.49494863 3.0407856 4.578012 -1.5866171 -0.54763603 -3.5220077 5.0129285 3.5534852 1.0867949 -4.390896 3.606312 -0.2206673 -3.0869253 -3.0768144 3.0179288 -3.1510553 -2.1267104 3.2010758 1.9505281 2.4597304 5.4161 7.080982 0.020012304 -0.41116673 -4.7935066 -0.9145987 0.27216908 -2.601167 -2.2615845 -2.0749319 -3.6409976 -5.1081967 5.0170903 6.1870255 -1.6941389 1.4564126 1.3184658 1.1137116 7.1444154 5.5082607 -1.4651823 2.0189095 0.6939114 1.2891567 -0.0039185844 0.10620302 -1.5184436 4.0192394 4.1593847 0.121764064 -0.011268405 -5.2117543 -5.3706956 2.6429818 -7.3993764 -3.3852093 4.1527915 -2.5981672 -1.1067482 -2.675476 -0.5974257 6.2932434 -0.948004 -2.0679374 2.147408 -0.8955785 3.5861154 -2.6639524 2.407216 1.4646096 2.8966446 -1.7201855 -1.7320228 -2.8361046 5.545227 -1.0158517 1.3622532 2.829782 -0.07003142 0.68062437 2.2503586 3.1336489 2.9958458 0.8892107 -3.2169058 -0.71392006 2.1818476 -7.191613 1.2233007 -2.2859936 1.9099667 -2.3802497 -1.3456509 0.51039267 -1.0200704 1.0124887 -0.72580683 0.8775004 2.1481678 0.7863562 1.9429111 1.4704075 4.5568547 3.9326727 8.785073 -2.3147871 4.582008 -1.7831831 -0.9834479 0.049747743 -1.7309445 -5.049405 -7.5436273 1.4876912 6.758088 -5.0086336 2.4257195 -0.9397708 2.6992235 -0.8373071 7.044363 2.429302 4.0506 -5.4465423 0.48401058 -3.6820898 -2.6992915 2.93949 3.2792416 2.265648	N-(5'-phosphonatopyridoxyl)-L-alaninate(2-) is an organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N-(5'-phosphopyridoxyl)-L-alanine.
3614769	-0.55352896 -0.15147884 -0.012311444 0.0035971776 -0.899136 0.7975853 -0.2453739 0.043814972 -0.235262 0.3616572 0.68534124 -0.07262816 0.6900479 0.6095944 0.83270586 -0.005611345 -0.35548264 -0.2637905 -0.84995204 0.6931095 -0.86549324 -0.78550285 -1.4648752 -0.31164318 -1.0221221 0.65757227 -0.5783152 0.8500844 0.04364872 -0.94685787 0.8368644 -0.99811214 -0.013087478 0.50715613 1.1850309 -0.065810956 0.33710623 0.36399928 -0.02398105 -0.62800705 -0.55411434 -0.61548066 -0.33462054 -0.4723748 0.37473148 -0.3610235 1.053362 -0.17838363 0.21394202 1.1149378 0.80421054 -1.0203527 1.1207505 -0.2195467 1.226073 0.08887376 0.06118228 0.483797 -0.44508642 0.073033884 -0.402697 -0.37020296 0.74207824 1.4285119 0.10545389 0.5031238 0.050338242 -0.72446215 -0.18965943 0.39719474 -0.532837 0.29903284 -0.9223191 -0.20177439 -0.2648304 0.18690649 -0.306292 -0.22093055 0.1563605 0.8082409 -0.29829618 0.90979373 0.30394018 0.7407198 -0.1950891 -1.2028856 0.77829754 -1.072175 1.1660348 0.9666207 -0.2885068 -0.55676097 0.3070087 -0.45809504 0.52776384 1.0164559 0.23614362 0.51157016 0.4236823 -0.545137 1.0704081 -0.6173697 -0.4326051 -0.19614893 -0.19124407 0.0030137748 0.066616386 0.16122107 -0.045851946 0.110859625 0.116406545 -0.70303893 -0.49651068 0.132774 0.6871271 -0.044019297 0.39016888 -0.03623354 0.4978443 0.08158021 0.27674472 0.42460513 0.20152268 0.7696405 -0.0698057 -1.3420821 0.86137956 0.22815467 0.17047943 0.4592688 0.7917677 -0.15384987 -1.069279 0.34419656 -0.09864977 0.37143517 0.20947164 0.017741233 1.3204467 -0.20537287 -0.8206833 0.47538358 -0.0344332 0.08157388 0.064393505 -1.5392625 0.047437042 0.33452174 -1.0011619 0.5873043 -0.53072786 -0.24980053 -1.9762954 0.35160333 0.5085559 -0.20448506 0.9115406 0.25769037 0.08883703 0.0948433 -0.07947795 0.41775465 -0.14946188 -0.6933551 0.3230524 -0.10424692 0.33855513 1.1658254 -0.68027854 0.009773925 0.2568146 0.9735368 -0.3081997 0.37245762 -0.24822134 -0.5019625 0.16453736 1.0440032 -0.8233122 -1.719296 0.11075757 -0.08834897 0.2543403 -0.26876366 0.049880512 -0.6500721 -0.8167794 0.7642569 0.5304534 0.57593703 0.09733111 1.2613839 -0.72318435 0.44831783 0.5384573 -0.43285146 -0.14895473 -0.35554472 0.8361454 0.52325463 0.56614673 -0.111876845 1.553511 0.866919 -1.0142269 -0.5411285 -0.4589097 0.68859005 0.14326069 0.6404487 -0.21938267 0.11095692 0.0985612 -0.6967297 -0.111888334 0.32485396 -0.36471575 1.2659264 0.58832836 0.14131516 0.97588736 -0.8617189 -0.13969454 0.19192056 -0.8631338 -0.14062566 -0.071972944 -0.09497862 -0.010618873 0.9793861 -0.13283873 0.45629025 0.2568732 -0.08125508 1.2940683 -0.69867706 -0.19297945 0.21396929 0.20755723 0.6891255 0.2588157 0.033457454 0.5932568 -0.12423454 0.17050289 -0.31322002 -0.50478995 0.2845984 -1.0311723 -0.18296826 -0.32105744 0.6616027 1.6373993 1.1769649 0.1568531 -0.51047593 -0.0069384854 -1.2038438 0.22892961 0.3424363 0.07042992 0.9967576 -0.8977004 -1.3855472 -0.20741701 0.30902612 0.21519104 -0.16801924 1.201258 0.39678332 0.36734495 -1.0040104 -0.2193909 0.6309133 1.0138438 -2.1007056 0.7322506 0.7888481 -0.2821108 -0.21724927 -0.46001005 -0.79458785 -1.3755339 0.7957136 1.7975887 -0.79876834 -0.6982124 0.47488898 0.3830481 0.5440079 1.0359128 0.031020476 0.77102226 -1.9478943 -0.5013555 -1.1114873 -0.7429582 0.23408236 0.6369121 -0.45490015	Dimethylaminium is an organic cation that is the conjugate acid of dimethylamine; major species at pH 7.3. It is an organic cation and a secondary aliphatic ammonium ion. It is a conjugate acid of a dimethylamine.
69661	0.66168404 2.0436134 -0.32369143 -3.6154137 2.0391343 -3.6041145 -1.4232439 4.411355 -2.839969 1.8931062 1.4257417 -5.2518544 -0.30507186 -2.4401517 -2.1917543 -2.190892 -0.72247875 2.6725302 -5.876585 -0.037636414 -3.0544877 -2.5949204 -1.0000944 -8.061002 -0.67906445 4.8745275 -0.07037255 4.3373485 -3.3597941 -3.3816006 0.26127696 -2.6084883 0.8653511 4.142368 2.9887242 3.4214087 -3.843868 8.561002 -0.9076684 5.079014 -1.9300984 -4.524998 -0.49574313 -0.5980867 -6.9753175 0.022494838 -2.1427188 2.7092435 -0.6733411 4.161868 2.7310653 2.0970592 3.135556 3.993716 2.160714 -3.9053006 1.6349206 -1.1481807 0.83363366 -2.9379535 -1.3856369 -5.5870576 2.1794028 6.8714247 2.2017498 0.36075157 -0.13138098 0.2121363 1.4567133 -0.50687337 0.5642793 0.1348276 -3.0030513 3.1759875 -1.5347782 -0.84791374 -0.7624272 3.171726 1.1965923 1.7193041 -4.437974 -2.1950524 -0.31543165 4.7029686 1.6850865 -0.6466329 1.3492246 2.6598203 6.895018 -3.1075766 0.5807099 4.401179 2.3795629 0.22176573 -0.22209817 -1.1008705 0.40837127 -0.957839 2.5789895 4.7807546 2.935972 2.876878 -3.0200164 -0.82292217 -4.5577974 2.6128252 1.0161184 0.90370566 2.4453843 5.1881766 -2.7969055 3.4630082 -4.7994595 -1.0304382 0.9325508 -1.6429487 0.3669849 2.1973033 2.7404697 5.9168844 5.8328657 2.5648277 -5.49027 -0.37294462 1.232736 -7.5252113 4.111813 5.89235 0.63928 3.1995635 6.9113846 -4.1484385 -1.7638011 2.6866894 4.1488657 -1.4047658 2.385291 2.009145 9.361268 -0.1251826 -3.89127 0.8793133 0.7782681 3.805625 6.8391 -9.191984 -4.6668153 7.623567 -5.9844775 1.4694114 2.901676 -0.056483164 -3.6623206 1.696822 -3.6176686 3.0386658 5.5861716 6.3967934 8.783147 -0.35167018 -6.495023 0.9834162 -3.9900382 -4.423516 3.9544976 -0.34749427 4.939064 5.516015 -2.4785964 3.9089682 2.3204882 4.088305 0.18319672 -0.019890636 -1.0215759 -1.0130758 8.707573 3.2208056 -8.097446 -8.009143 1.6518306 -0.24568614 -3.302159 0.29590884 5.591435 3.6300497 -1.408726 -0.14662743 3.1373177 5.4186945 3.695517 7.188888 -1.6117114 -0.93850505 -1.8990047 1.6126289 0.5101837 4.910588 3.6299603 0.07510095 -5.48023 -1.2179532 2.3782473 2.858855 0.5395259 -4.910457 0.6503594 0.7773166 0.16204852 0.6251514 -2.12236 0.45250997 2.8531895 -5.77301 1.5329437 -0.9864656 -5.33177 -1.9541808 4.9993167 -1.8223436 -1.8429135 3.459256 -3.3256526 3.8187916 -10.943746 0.46767855 -3.3174014 0.92149127 -4.3106527 4.319295 -0.5623252 1.2391353 -4.5480847 -2.1634908 -0.0673677 1.532193 7.1415377 0.6769681 -2.1042461 0.92131126 -0.70496225 -1.6873003 1.2830241 -0.11086705 2.320899 0.39621776 1.9094554 -1.4197258 -2.4113193 3.6997113 4.6048956 -0.8730479 -1.7483832 1.5713335 0.45719343 -1.7444451 3.977537 -5.958781 -3.6320827 -2.942824 1.0370442 -4.365739 -0.1708888 -2.2952762 3.2548532 -0.5245143 1.5594771 -4.128029 4.3532705 -2.1329181 -4.2556734 -0.67585975 2.3541303 1.8309256 0.7849169 6.356773 -3.0360198 -3.2549706 2.4090698 -2.4445336 -3.4395096 -1.7262771 -0.77901495 -2.8052661 5.252678 0.5604801 1.0960063 0.4641589 3.862278 2.468049 6.081875 0.20236613 3.835548 -0.0049538463 1.694035 -5.260994 3.6339407 -0.36153662 3.324389 3.9975667	12-aminododecanoic acid is an omega-amino fatty acid that is dodecanoic acid in which one of the terminal amino hydrogens has been replaced by an amino group. It has a role as a bacterial metabolite. It is an omega-amino fatty acid and a medium-chain fatty acid.
72715776	-3.3367991 3.2309957 -0.95300686 0.03704273 -2.6772187 -6.5786924 -8.044306 -3.6431386 -0.13156252 2.1809468 9.424548 -8.295 0.7931285 16.001465 7.8383675 1.575484 6.019984 0.9266373 -10.666947 9.583814 -2.2415578 -1.1328689 1.1286006 -6.525695 -2.4553475 1.8895111 -3.2268772 13.120177 -1.0253031 -0.6577313 4.9139147 -1.5442369 5.9019947 6.9668794 1.5476487 2.1848207 -0.39433196 2.900131 -0.14435163 -3.7876844 -2.0674753 4.030626 -0.5466136 -7.495312 7.3636193 -10.318702 7.2129083 -9.087912 3.0604265 3.9638405 5.750539 -6.222094 4.5617094 3.0413465 1.3398635 4.414955 -3.6360106 -1.5463125 -4.5304008 -2.1676755 -5.316647 -1.235707 -7.333016 7.36801 1.8251619 -6.7518106 0.39698404 1.3026025 0.7423944 2.675688 1.6462344 2.2515006 -0.56929445 1.1269456 -0.6535994 -3.2356737 -10.237243 12.098849 9.118727 8.745924 -0.70530665 -4.080125 -1.5045822 1.832577 2.8123145 -3.602179 -4.5741305 -7.0742526 13.777043 -4.5590076 -2.8966272 -4.7438126 0.019561186 -0.2851473 3.1764061 2.981167 1.3325589 0.6854931 -0.51724905 -1.6829755 1.111454 -10.747626 -7.5700073 -2.660171 4.279042 4.1442633 -0.979335 -10.659235 1.3957924 4.783251 -3.4397666 -2.0959265 -3.214788 -1.5815933 8.563539 -4.149669 1.8245406 0.9971446 2.7710776 3.5441968 5.762174 0.86492544 -1.567173 0.4391822 9.783769 -11.733597 8.964722 4.3725147 -6.7619724 3.3373156 2.6560864 0.95025456 -10.090941 1.9026433 11.16191 6.527838 0.7359722 0.29678118 3.0052805 8.610516 -6.772522 -1.5100249 -2.6412811 1.9216383 6.28877 -7.980986 -3.617417 -0.42010045 -4.616123 5.3194647 5.5179086 -2.5103543 -12.664513 2.7071013 -2.0530772 4.7404575 7.3568544 -1.2564195 2.2072542 -7.9218082 -8.127808 0.017969374 -4.068738 -1.6626947 6.8543825 -4.9390965 8.071224 7.4645824 -3.7490692 -2.9091775 0.8963927 1.2292677 4.1479454 -1.7875994 3.353829 -2.103865 1.7128544 6.6267157 -5.2274256 2.1077514 4.0015707 0.7703741 -5.773452 -3.8982668 5.4274135 -4.46707 -6.1603603 3.1424541 0.44217306 3.5525258 0.68202436 -2.3046 3.0228481 -0.34357402 -4.1483483 0.6606048 3.187267 -5.051616 2.2105796 0.6363342 7.1929584 -3.7967057 5.279152 3.5441606 2.0222864 1.1809818 -4.073249 0.11315198 2.2218924 4.2676616 -3.1088233 4.890691 0.58485866 -2.3471973 5.222931 2.2550726 -0.08577656 4.5336456 -0.61200774 -0.91171306 7.97883 -8.920782 -4.8833075 -0.2566424 -6.090797 -4.7784033 6.6497273 -2.9596422 -0.41498482 -4.1460934 4.5430083 10.090627 1.4478695 -4.311473 -0.7667413 3.2209175 -2.3481665 2.3063653 -1.5891135 -1.0558563 -0.2214076 -6.7039847 -3.6630483 -0.18060976 -1.1968073 -1.3459792 4.848678 0.11404437 -2.1139276 -1.235383 -1.7634826 6.0997405 7.921196 0.84585387 -2.680309 -0.84909064 2.134859 -6.425258 1.2418797 -3.950052 -3.4805179 -4.517857 -4.9646726 3.8257053 -8.583067 -1.3723944 -3.7110596 0.84085655 0.084227435 4.8214893 1.0606991 -5.76928 1.2854571 9.748749 10.027699 -6.668577 4.566994 5.022558 1.5150421 -2.830072 -12.2995405 -6.963416 -10.018154 6.5472407 8.039456 -5.8106294 3.9385555 -0.6364699 7.308278 -0.44353032 -0.037860088 1.1678152 9.912331 -3.8528554 2.8596473 -4.287169 -1.0604342 -3.6906989 2.7214947 8.112269	Pavine(1+) is an organic cation obtained by protonation of the amino function of pavine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pavine.
134716591	-2.085317 8.450097 1.5808849 -12.829484 12.156486 -8.868068 -5.044903 13.648573 -11.3436985 13.264026 6.702138 -10.773447 2.149166 -16.663906 -3.7714996 -9.796768 1.51328 -1.6139196 -21.156757 8.521332 -15.369003 -13.190894 -11.849994 -27.258589 -3.1263506 16.859936 8.493275 11.676953 -10.3721075 -19.00873 -3.0277638 -6.0728483 -2.749399 16.342178 5.4790416 8.774388 -6.8726873 30.311556 -0.55743563 17.641537 -11.027699 -10.234279 -8.241046 -2.0197432 -18.247322 2.882302 -1.1707491 0.82670754 -9.170308 13.455956 8.590141 1.4494061 6.1691766 7.580502 10.946196 -7.1153464 12.310251 0.6907506 -0.333726 -11.861003 -3.7953317 -2.7348611 17.35614 10.023294 -0.85744673 3.3610618 8.184487 -0.8402818 -0.2172496 6.6644197 2.2263117 6.971567 -17.291512 9.727685 -9.124135 -1.8132887 -6.1537037 1.9254113 9.402828 10.790234 -18.347212 -11.906166 -10.998061 11.084314 9.36958 -6.9661746 2.1198983 15.674242 22.270355 -1.9784731 -3.4716432 9.867649 -3.2280974 11.054264 -6.8643775 -2.6578753 2.868486 -10.631881 6.5356674 12.636161 7.5558534 8.872382 -6.7786183 -3.2291493 -4.8208666 -2.1175702 3.4933221 -4.264905 0.38065207 24.359884 -20.925568 0.5958555 -19.293877 0.90942276 9.591276 -4.8886046 -1.6210399 7.5321245 -4.877974 17.160448 13.826696 -1.2170115 -15.101502 -3.5373194 4.369533 -23.748335 21.799637 15.578765 0.6670795 20.289085 25.858149 -10.916828 -9.055003 21.370707 13.534415 -2.65475 -5.24633 -1.2005544 31.340805 3.7030962 -8.18534 -1.4301158 5.5524273 12.314426 16.596478 -24.37672 -6.1230364 22.83463 -19.719574 5.0364428 11.075131 0.6954226 1.2315044 6.176759 -10.990037 4.3459682 23.77367 13.886124 21.7599 -6.980134 -21.61432 -4.2327924 -15.959521 -11.201262 15.692461 -10.859337 19.513813 13.5049095 -14.305774 7.5818286 2.0173683 6.638578 5.7863283 -0.7771289 2.5789926 -9.727645 28.587019 15.962415 -29.594124 -25.450073 11.920332 -2.8612788 -12.000398 1.4221112 14.919133 12.256172 -3.919551 4.129747 4.9240685 7.505929 17.530937 17.569221 -2.218978 0.921014 -9.32472 2.522574 4.972901 11.030936 5.2634516 -2.3766906 -16.09149 -13.201004 7.5804667 13.699061 -0.38927963 -10.3040695 3.9510968 9.51161 -1.2664013 10.392104 -6.2380614 5.0733504 9.023143 -11.213531 7.205443 6.7907805 -17.286797 -0.2075335 7.1462946 3.2256353 1.5400107 12.089823 -8.05468 10.885133 -24.135368 -1.8360829 -3.696356 6.8148365 -4.772689 1.5742441 -2.2238245 6.305592 -19.661554 -11.4658165 4.7972584 13.105688 12.495656 0.057770353 -1.379916 4.323219 12.368577 5.545214 2.5487604 -0.8689372 7.0732894 -8.845597 7.7956214 -5.455134 -6.9927483 10.461 20.027609 1.1664243 6.971909 4.808235 -9.321248 -4.979019 14.177908 -18.03581 3.1915364 -7.612781 9.322613 -16.57606 -0.43911934 -6.634664 14.416774 0.14792112 10.585477 7.66965 14.912568 -7.753581 -9.244181 5.5922112 16.602324 5.8570905 20.528059 1.3173804 -10.674925 -9.024772 0.3413434 -0.47862774 -9.062727 -8.785032 -4.411027 -6.111304 19.163706 -1.5409914 8.514743 2.6578817 7.1124344 -4.513316 19.775417 -4.015876 11.625579 0.5954212 8.083985 -20.044157 7.7607884 9.766695 13.595818 9.897477	2-{2-[2-(2-azidoethoxy)ethoxy]ethyl}-N(1),N(3)-bis[2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl]malonamide is a dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl branch and with a 2-[2-(2-azidoethoxy)ethoxy]ethyl substituent at C-2.
25164095	-0.5512614 5.016906 -3.0925643 -2.8187344 4.7138596 -8.3886175 -7.3508 4.9967527 -4.2638817 3.9985924 5.4214535 -9.574259 0.6897309 7.4647484 5.104045 -4.148168 2.713948 0.68012154 -11.56335 3.17023 -4.7238746 -4.1193795 -0.5432553 -5.6886253 1.6580573 2.7154322 -2.9777694 6.3809366 -3.3914294 -7.526884 -1.437824 -2.8568842 4.5020304 5.5726333 0.5379295 4.8958316 -0.2139106 4.9612 1.9072254 0.86689264 -3.2281992 1.2448137 1.6510463 -3.7484195 -4.5222588 0.851472 7.1358547 -2.7989047 -1.148362 2.475094 4.548272 -0.03543639 4.0744576 3.6301003 -2.0507045 -0.9696177 -4.962758 -4.7287273 -3.3937287 -2.6980298 0.5391621 -2.3008215 0.76474345 0.5402882 -2.8504934 1.1834533 -0.39172465 1.7225137 -2.8088906 2.896489 2.9638207 0.71603936 -2.4463077 -0.24904333 -2.6971004 -1.3351136 -4.4790974 6.527036 7.4211903 7.6375422 2.8270133 -4.954061 -0.20473516 1.7779459 -0.598516 0.012493201 -0.7281937 0.45313182 6.858565 -2.67284 -2.327838 -5.4317136 -0.12165989 -0.22917625 1.2380539 1.205311 1.5038884 -1.1766737 -6.5568323 1.4223087 -3.133101 -3.5511339 -4.3623247 -0.26266706 0.24743174 1.3467362 1.965496 -4.3229628 4.471326 1.8909744 -5.646497 -0.57460296 -5.156688 -3.0520816 7.343242 -0.53516245 4.6074324 0.29482946 0.90063393 9.155477 5.036015 -3.4263542 -6.1547627 -0.90270543 7.1444592 -7.4360127 6.639036 7.229134 -0.76972616 3.235196 5.416873 -0.10327768 -5.7790976 0.7572767 8.564082 2.6825466 -2.2067454 -3.8708928 4.6495934 5.0229397 -2.4394841 0.4725939 2.280203 3.7546222 10.303522 -5.5668964 -3.8955207 4.089918 -7.584133 1.585027 10.400624 -5.098393 -11.991826 0.49475166 -5.1235776 1.8614367 4.8747005 1.6499273 3.9590812 -7.2226405 -0.5863901 -1.4511805 -4.2006197 -3.9777317 7.8621025 -3.6115234 10.122938 5.2190824 -1.8312299 -1.8368915 1.2683548 -1.2012147 6.3114023 -0.031018585 4.3504553 -1.1486961 7.186312 -0.79284763 -5.553318 -1.5497326 6.8336487 -1.7566787 -6.261262 -5.5371056 6.6914577 2.4282997 -8.382064 1.7215408 0.084520206 1.661936 11.8471 0.61692345 -1.1585009 -0.3379832 -6.37095 -1.6440134 2.3365512 0.67771876 -0.24770895 -3.7725883 0.15448937 -9.84304 2.4736388 2.4224327 0.08222939 1.0653473 1.6172104 -3.834025 8.252638 2.683171 -2.9322155 9.502502 2.5114954 1.5303698 5.6280527 1.5067251 -1.8496121 3.664473 0.09641364 -3.6116073 2.1324465 -8.733343 -8.873863 -1.8653697 -8.033367 -0.3682327 3.4672704 -2.9002388 2.4301243 -3.1803632 3.2316997 9.840833 0.39618304 -2.9031522 -2.5311146 1.3217354 1.4049009 0.6625384 2.4204936 -1.6445197 1.1738355 -6.060126 -3.9152207 1.7546505 -1.6863581 -2.039993 5.464472 -0.4715957 -3.8688588 3.2956746 3.7146077 6.5877967 4.3273354 0.46398312 -3.248764 0.6064531 4.413172 -3.1551273 -1.5434749 -10.231707 1.3610488 -4.9300547 -4.611429 5.568362 -3.265458 -0.21105501 -0.8774097 1.2663069 1.3973724 4.335241 0.40984562 0.48213962 4.106056 8.662393 8.271093 -1.8426814 3.260724 5.056206 0.8216763 -1.1288376 -4.5480514 -6.3682456 -0.32498476 5.786559 4.448077 -3.503356 4.8277173 -0.97600234 3.7776358 -1.2360408 4.8917418 1.1762762 5.423784 -2.9895027 2.9002607 -5.1510015 1.7786168 1.2284212 2.2647617 2.4327571	ATTO 465-2(1+) is the cationic form of 3,6-diamino-10-(3-carboxypropyl)acridine. It has a role as a fluorochrome. It is a member of aminoacridines, a monocarboxylic acid and an acridinium ion.
7720	1.0799739 1.6471325 1.3497082 -2.9502988 0.05497396 -1.6952866 -1.6096361 0.8787429 -2.6742039 1.6674376 2.70626 -4.397023 0.105333835 0.020156203 -0.94909436 -1.5414379 -0.21804303 -0.35592726 -3.4206023 0.7256478 -2.568968 -1.4801941 -0.17285717 -3.3773293 -0.6627466 0.8949842 0.39112946 2.6104352 -1.7928705 -2.479396 0.6745738 -2.5659618 -2.1418848 2.3219755 3.1213002 1.8544468 -1.8490301 3.6809173 -0.37756488 1.6783571 -0.8570935 -2.3046272 -0.0113089755 -1.4503869 -2.7702267 -0.27630085 -0.5131417 1.7722497 0.36103126 3.9732554 1.7476022 0.90085304 1.4484177 1.8340551 0.5395214 -1.7071742 1.4994605 -0.28077716 -1.0155954 -1.5723063 -0.93878525 -4.0741324 2.0232582 4.8482265 1.3298233 0.8937619 1.1141104 -0.8364782 0.5199097 0.07161424 -1.112041 -0.20285368 -1.9144788 0.54599935 -0.81240666 -0.09399487 -0.39038375 3.0582328 0.036243033 0.32992876 -2.203268 0.50529623 -0.28057867 3.0805638 1.3246478 -0.7024789 2.0939164 0.6651379 5.2827168 -1.0467813 1.1750635 1.1996663 0.11030421 -0.7910936 0.8841123 1.6306568 -0.024093024 1.4470692 1.0801274 1.1734526 1.1050909 1.2701243 -1.9225681 -0.4807418 -2.1825492 1.5206108 -0.1643856 1.5833781 -0.36450946 2.6250734 -2.1189482 -0.35822457 -2.6390014 -1.4028947 0.84288067 -0.40727222 -0.6903494 2.5817428 2.1933255 2.9352493 3.3112645 1.6234498 -2.4052398 0.075027525 0.9581083 -3.4805348 2.6010113 3.787481 0.2580911 1.4690561 4.2018785 -0.8878635 -2.450424 2.7746382 2.6251717 -0.34018505 0.8388238 1.303769 5.2730126 0.18768276 -2.8941376 0.304021 -0.4107477 1.5980414 3.7552183 -4.7286205 -1.145602 2.8578682 -1.8121512 1.6722051 -0.20678923 0.09589063 -3.59885 1.3931313 -0.5443535 -0.2915242 2.2731977 3.2910657 4.4675784 -0.608674 -3.4779198 0.051997576 -2.0957105 -2.770155 2.058493 -0.2512986 3.3885963 2.2257767 -2.4690418 2.0779405 1.405413 4.3036036 -0.24365643 0.8849338 -2.051541 -0.07562502 4.5932236 3.6834428 -3.7357664 -5.1079063 0.1309668 0.558494 -1.7376454 1.2584181 2.7842932 0.78723884 0.0900613 0.7074166 1.7137705 2.6778333 0.64685184 4.2758985 -1.361554 0.092965014 0.56582534 0.004085839 1.1192387 1.8115896 0.88043696 0.52069175 -0.13120142 -0.6577928 1.3817332 2.6014397 0.41135436 -1.21981 -0.17669451 -0.14083259 0.374897 1.668376 -1.2252452 -0.39466995 0.9859288 -1.9747359 -0.1452896 0.68468183 -1.5958414 -0.7642764 1.8571986 -1.4820222 -1.497904 0.9160149 -1.6519847 2.4246147 -5.447728 0.5465515 -1.7675536 0.89559084 -1.734119 1.6358112 0.6475438 0.36877096 -0.97092265 -1.8689375 1.4765741 0.3621133 3.3606927 0.083246365 -1.8428838 -0.3732639 -0.9306102 -0.28612626 2.228773 -0.63424075 1.9159904 0.9290413 0.4898914 -1.0783978 -1.966861 1.193071 1.6754211 0.4219973 -0.3500523 0.043554693 0.97191644 -2.0330067 1.5052917 -1.2368542 -1.7757479 -0.6378924 0.7966909 -1.2144628 -0.56438327 -0.99946266 2.457417 0.80895686 0.82390577 -1.124603 3.077738 -0.51445794 0.16637531 -2.1812103 -0.27195626 -0.30915606 2.155823 2.4101932 -0.46060222 -0.86688423 2.8134427 -0.8358927 -1.6847461 0.332656 -0.16075389 0.8725801 3.7103996 0.9146166 0.49921608 -0.847269 2.2810774 1.3691101 3.230302 1.2076476 3.1211028 -1.98113 0.5849256 -4.397954 -0.068611346 -0.1013999 0.29545295 2.2489362	2-ethylhexan-1-ol is a primary alcohol that is hexan-1-ol substituted by an ethyl group at position 2. It has a role as a volatile oil component and a plant metabolite.
121596210	-1.6921585 3.2883394 -2.8406067 -5.589945 -5.411022 -4.5375323 -5.468091 1.4477754 -0.14426407 7.354936 5.8253245 -4.5530562 3.945397 7.6357822 5.1436787 -4.914912 6.0239315 -0.34090972 -14.206929 -2.834217 1.3412682 -8.27546 -4.4380555 -5.8228593 -4.8004813 -1.4118536 1.59845 15.177808 -3.0103807 -5.907379 -0.7007616 -2.2630286 2.7279124 3.6474924 8.667193 4.3690095 -0.6820992 4.289517 0.4882189 -1.7592309 4.027504 -0.37891364 1.3800578 -8.096232 -4.6844635 -1.5178117 0.41123754 0.16593367 -0.95208865 6.352724 7.3068786 -4.9003563 8.30095 6.913156 4.4016566 0.107026055 -4.5879245 -1.903716 -1.5579296 -5.579625 5.4073343 -6.1629014 -1.490596 10.057428 -3.8658655 1.4900044 3.7703707 0.13696092 5.4216743 -0.28483725 2.6098828 3.314842 -9.760679 2.1942577 -0.73089945 -0.3866717 -6.7318296 6.515356 4.6084485 -0.388371 -4.5267797 -0.9276198 -1.4778953 4.148585 1.615427 -1.4034829 2.5608082 -4.1740694 8.398501 -2.3262951 -1.2498741 2.1555007 6.7893133 0.6112319 -0.95836604 1.053538 5.887642 1.8320777 1.202973 -3.6814094 2.7557588 -3.8475683 -8.788417 -4.031669 0.6913598 4.735453 1.1376572 -3.538134 3.2992535 3.6055725 -3.8495862 1.5141898 -8.038131 -2.674853 1.9120308 -3.6247876 -3.3599467 1.8425622 5.494721 9.827074 6.7888875 0.4572321 4.59109 2.0640845 3.821291 -14.4281225 9.059684 7.0994697 -3.4331555 8.521711 4.8308516 0.58774287 -9.752172 5.893555 11.920239 0.47008014 0.2799626 2.9929614 14.783237 10.829985 -6.1130786 -0.44253975 -2.9529693 5.1539707 6.3273773 -17.541328 -3.9191828 2.477943 -11.903631 0.542527 -2.738259 -1.0844563 -15.710013 6.843464 3.609067 -1.2949847 7.358949 8.857003 12.230675 -6.8186083 -11.507033 3.7822757 -1.9920133 -7.759369 3.0574236 -1.0527911 6.217705 8.524861 -9.443162 -0.46901155 4.3612843 9.374101 0.7735232 2.0163493 -4.7211604 -4.076381 9.306039 8.460104 -4.3109097 -2.622765 -1.1917132 0.32129323 -9.547919 -2.2103283 6.1671886 1.0713961 -7.2668595 2.9870136 1.4111744 1.264588 2.0209465 8.677703 3.714155 -1.8980442 1.8203435 1.213996 8.990884 -0.8670886 2.6372504 4.304074 -0.56777143 -1.8099434 3.4567263 6.9817066 -0.8777841 -0.93622684 3.897279 -4.603976 3.676458 1.9524395 -4.202344 4.1873846 0.11390361 -9.75445 3.5113552 -1.2566265 1.1534395 1.1718073 6.0016127 -1.3840877 1.7291931 2.6711411 -5.3455896 5.0643854 -9.377733 2.2594342 -1.3213948 2.2212567 1.2552708 0.9381778 2.5158641 3.4419987 -0.46125743 -5.030194 2.4798145 0.6224396 2.6328344 -3.8875198 -5.0641303 -8.499401 -2.288948 2.811567 -2.8795505 -2.304584 -1.6609194 0.8103602 0.71796846 -0.53042585 -4.4832535 3.1138337 2.7755735 0.26991197 -0.86133146 2.2755659 1.5679235 -1.0554361 3.946657 -4.4127803 -1.53722 -1.5168025 -4.1802287 -8.318895 -4.180287 1.776142 -0.9908608 3.8669453 3.1735616 3.2909696 2.6402028 -1.2358555 -1.8801908 -3.6414175 1.5105277 6.4680614 3.364645 4.9533954 0.41613865 4.4783783 3.9842777 0.06397139 -12.088156 5.935004 -5.946915 1.7691453 6.498127 -3.6084433 -3.6734457 -0.11326143 9.733283 6.509158 5.9227896 2.073167 9.476249 2.0424855 -0.9803204 -8.394982 4.2236214 1.3666936 2.827702 4.484347	Yanuthone X2 is a class II yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by methoxy, hydroxy, and trans,trans-farnesyl groups, respectively (the 4S,5R,6R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 51.7 +-4.7 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is a class II yanuthone, an enol ether and a secondary alcohol. It derives from a (2-trans,6-trans)-farnesol.
40469838	4.062555 8.27375 1.4717536 -6.149596 -2.1667085 -5.802977 -6.117539 1.994575 -9.511998 6.7330127 11.426226 -6.6567144 3.7400017 1.5285974 0.94073 -3.9057138 4.1552734 4.775247 -10.74018 2.5856504 -2.6953447 -2.6325617 -0.096267655 -9.463811 -5.0031195 5.9026227 3.111722 10.91997 -5.057208 -6.40038 -0.8547045 -6.420563 -3.6545792 4.9540606 12.525968 7.094038 -0.06024252 8.801116 -1.3661433 6.7009497 1.4479033 -9.287443 -1.1642672 -0.8867043 -8.7204485 3.1998408 -0.43697798 1.5294182 -3.1809723 4.0424848 8.511197 5.3596087 7.4065104 6.4505835 2.7573206 -4.9512787 -0.21978879 0.40020287 0.1931403 -4.1194553 0.66950125 -9.796389 -0.23220539 11.170877 3.0177984 1.1190807 2.3302412 -0.9950145 4.3487053 -9.231928 4.571186 -1.0842594 -5.1119924 0.99923754 -2.4028757 3.5124462 -3.360845 7.2524786 3.7474537 2.3666523 -4.4159727 -0.37717053 2.7829084 9.657977 2.028511 -1.8377765 -1.4472107 0.6139666 9.350562 -7.151485 1.7988603 3.1482809 6.799912 -2.749844 -2.0754626 0.46529633 -0.82818866 0.70461506 1.1245645 3.5354846 4.600027 1.0316771 -5.5868006 -2.451894 -7.463456 5.541617 -1.5870508 1.3620669 4.1135397 7.1273184 -5.5573916 0.5620007 -10.985128 -4.332414 -0.6456819 1.6682801 -6.7163725 6.686774 6.602645 8.898086 13.733175 0.51364815 2.1963792 0.8012177 7.7506633 -16.624428 8.592521 12.954352 -5.1417303 8.696732 10.111163 -7.021408 -4.31059 1.8203387 7.567268 -4.5677304 3.197834 -0.3573395 11.894885 2.8688145 -2.4917827 0.39986628 2.9200535 5.6960144 8.431089 -14.265516 -3.0100367 8.6950445 -6.4035916 -0.32693383 -1.1743306 -1.9629029 -10.39112 2.165608 -2.206524 0.9438424 0.6026201 8.282591 12.812009 -2.6955316 -10.529829 6.248433 -0.70319116 -5.645578 8.724321 0.057688482 2.4683962 8.712342 -3.4735157 5.836836 -0.4000101 7.7706757 -0.91239274 3.0108764 -0.62369466 2.0746915 11.138708 3.5624402 -6.213262 -6.9579926 1.358824 2.6385314 -5.4168577 0.58079004 7.345294 2.2523057 -4.1042204 -1.517307 4.9685297 7.7099557 2.6240952 11.072105 0.24549152 -1.9302492 1.6574473 5.5583544 5.8424983 4.2004523 5.37574 1.5410131 -0.71703625 1.6626691 2.2461848 0.5179508 3.5875528 -4.734195 0.88704264 -4.3889093 3.6535835 -1.6527283 -3.384193 2.1043103 6.481349 -8.857564 3.6910007 -3.6997533 0.10468036 -7.3373194 5.3855896 -4.051061 -3.5050852 8.285423 -5.353409 4.1912427 -15.92324 4.263906 -7.3264933 -1.0957258 -5.200815 5.3697715 4.18126 1.5269201 -1.1448166 -5.3094797 4.110851 -0.8352795 9.832716 -3.2989893 -7.3400702 -5.5573597 -1.8762676 -1.338213 1.9429797 -3.1598887 1.6749339 4.125029 -2.5723102 0.55361915 -4.608633 10.801446 9.015349 1.86386 -1.2146488 3.0406597 3.7065141 -5.480015 9.929731 -2.3690376 -8.255405 -5.283213 5.6271377 -4.4669724 -3.4894052 -4.145962 2.8062215 3.3986435 6.5480943 -3.9717822 8.590572 -2.771874 -4.3667426 -1.7256948 0.64245987 2.8339074 -0.6931967 11.5303955 0.3593794 1.7764051 6.7106056 -4.62943 -7.0737596 5.580366 -3.4836683 1.9463484 7.9557557 7.1213093 1.0187415 -4.584718 6.658748 6.5320125 6.000857 2.4116433 5.70628 -2.1832132 3.0406883 -2.5126877 1.96243 1.1234634 1.6047071 1.5389988	16(R)-HETE(1-) is a 16-HETE(1-) that is the conjugate base of 16(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 16(R)-HETE. It is an enantiomer of a 16(S)-HETE(1-).
193484	2.101863 3.5093765 0.7626585 -7.108043 1.9138653 -5.516298 -1.5482168 6.670039 -5.7366247 3.1128116 4.748582 -10.089147 1.1514336 -3.77241 -2.4373043 -3.8706455 -2.6823874 5.2273526 -9.607855 -0.43654764 -6.455381 -4.959358 0.28076446 -14.390687 -2.5226862 8.346316 0.9232338 7.601043 -6.2458167 -5.060187 1.1648858 -5.0180364 -0.20356469 6.3012347 6.147033 6.7042236 -5.9481225 14.313093 -2.7452452 8.799008 -3.0272717 -9.31999 -0.61882544 -1.8271998 -10.307758 -0.11061211 -3.1955547 3.5385065 -0.97205555 7.3531976 7.001875 4.384877 5.224918 6.1795936 5.2095633 -7.063874 1.9182891 -1.0231087 1.5510845 -2.9970887 -2.5717742 -11.792776 1.8277081 13.247964 6.1956687 1.1902529 -0.60084355 -1.2824564 2.3815808 -1.7837734 0.06667821 -2.0930324 -4.3968124 6.3292994 -2.311158 0.05257316 -0.42178345 5.463129 1.1301042 1.4223374 -7.8207297 -2.338525 0.88602674 7.1579123 2.596109 -1.7332075 3.3539932 3.4947715 12.545689 -5.2344813 3.0579882 6.374302 5.3254323 -0.94813645 1.3196682 -0.5497816 0.8963493 -0.7392575 4.245105 8.324256 5.8663464 5.3720784 -5.5466304 -1.5940322 -8.456232 5.4489555 0.5817236 3.413836 3.398382 9.034424 -4.794976 5.8138423 -7.6662903 -1.3191266 1.2713176 -1.9298337 -0.88421327 4.60198 6.6156063 10.426181 11.262974 4.9977527 -8.4320965 -1.1782495 3.1423671 -13.52285 6.9711647 11.2313 0.8970945 4.856334 12.275324 -6.574702 -4.4991264 4.2359385 7.3542185 -2.51813 4.6249185 3.02426 14.548254 -2.015569 -7.5573387 1.732173 0.47061422 5.691825 12.013621 -15.787815 -5.8882804 10.547787 -7.522816 1.9792975 3.208006 -0.77240205 -6.9997997 3.4842548 -5.1427803 4.169097 7.337003 10.529333 14.1393795 0.36546692 -9.625825 2.4128792 -5.7641215 -7.7638354 7.3433423 1.3587615 7.0429173 9.40565 -4.4758024 7.036688 3.525519 9.84965 -1.267571 0.6898981 -2.8973238 -1.0444485 14.892977 6.1308713 -14.015909 -14.90331 1.8495574 0.58838123 -6.1026835 1.9465506 8.203552 5.3152847 -2.6220598 0.20734373 6.473428 9.866297 3.0976057 13.16071 -3.1825497 -1.3854845 -0.88529944 1.8438455 0.5053724 7.3793736 5.3773394 0.96123755 -7.649482 -0.57877827 3.443318 3.4197862 1.5787948 -8.780876 1.1585267 0.48332843 0.803835 1.1824316 -3.3228545 -1.110924 5.4524364 -9.06712 0.9864845 -1.1753547 -8.952052 -2.0432415 9.308645 -4.5373263 -4.172061 6.1536603 -5.4390535 5.1607146 -19.18476 2.0373597 -5.8472657 0.9798032 -7.375437 8.7712755 -0.2900442 2.5743427 -6.2314014 -4.1354394 0.7622067 0.03432268 10.847725 0.77319604 -4.5548306 1.3638464 -1.6643656 -3.5157845 3.5905757 -1.91555 3.9159904 3.2090797 2.601181 -3.4757583 -4.9848223 7.176531 6.4791207 -0.90327084 -1.9556869 3.5903172 0.4455954 -3.1375613 6.0606127 -8.211927 -6.87027 -3.6252904 1.0909814 -6.2002306 -0.7809451 -4.7564597 5.1555696 -0.042006165 1.7155328 -7.541137 8.284036 -3.7275887 -5.018992 -4.35842 0.70171595 3.0223894 1.2013956 10.763904 -5.0311685 -4.7245407 7.126471 -4.9400263 -6.200365 -1.7138218 -2.7490394 -2.2844188 9.514558 3.5514443 1.5577849 -0.14013404 6.7207184 6.0959697 8.966489 1.6665311 6.328193 -0.79203856 2.5363863 -8.453031 6.0489135 -1.2450049 5.4661107 5.496273	2-hydroxybehenic acid is a long-chain fatty acid that is behenic (docosanoic) acid substituted at position 2 by a hydroxy group. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It derives from a docosanoic acid. It is a conjugate acid of a 2-hydroxybehenate.
135398081	-3.3639736 5.4330673 -0.79265666 -2.8058605 0.63191617 -16.24351 -4.891378 2.9064758 4.2303267 2.1540303 6.6184483 -10.573619 -5.127495 15.09074 8.548624 -1.2313002 7.2649326 -3.9605455 -20.814009 8.463825 -6.816941 -12.540552 -3.7285864 -7.401437 -1.7079935 0.47814158 -1.3079298 8.524787 -1.6847411 -4.859713 -0.23582508 -0.9833387 5.6046915 5.527422 7.751923 4.1847553 -1.4630984 5.290519 1.793158 -1.2731073 -5.0983987 2.3950622 -2.0508404 -6.8608093 2.211122 -1.5132164 7.5462523 -1.8185937 1.7231009 13.888489 8.232229 -0.9397882 5.6887636 4.0817013 4.1973033 2.3005235 -7.671426 -1.8536271 -4.446605 -0.37672496 -1.8495027 -4.332131 -2.2740896 1.0371728 -2.7849483 0.53310657 2.3486118 4.464225 -2.840665 0.9448862 3.4730215 0.07438213 -4.541466 2.7105327 -2.638518 -7.247007 -12.550852 14.637191 8.232218 8.236817 -2.4804738 -7.895617 -1.3792417 0.70508116 2.6743462 -1.4787693 2.7894795 -1.4715028 11.278176 -5.9836936 -2.2352407 -7.7228055 -1.5917214 -0.47603542 0.90134025 -1.1105068 4.4902444 1.2787971 -4.815644 -0.39426664 2.3468132 -8.677534 -11.685084 -2.319793 10.101163 3.3398502 -0.004916098 -3.545177 3.1953688 -0.10331789 -7.750992 1.1305768 -0.7450471 -1.6166859 13.449055 -8.1746 0.32492232 -0.20443822 7.3647156 10.304732 7.8367295 1.215328 -9.0693655 -4.962183 9.974237 -13.336634 10.070961 8.743905 -9.712179 3.980633 2.7451017 2.7398212 -12.030466 6.2089806 18.264322 7.8372927 0.5375011 -6.998516 8.181259 12.821925 -5.3754816 -2.486047 -1.6586261 7.061757 18.145458 -7.6002703 -3.957133 6.3924875 -10.189882 0.27121174 12.559518 -2.3775694 -17.252218 3.5299735 -5.1357946 3.7562199 12.044709 3.2208486 6.2081857 -10.528892 -8.022048 1.3680619 -4.1491556 -3.6659677 12.339691 -3.6306715 20.456373 7.0247345 -5.452969 -4.55547 3.7316442 6.6470757 9.105871 -3.5368495 0.48663378 -0.8651736 8.13955 3.9746912 -4.4036264 2.819992 0.06726451 -1.5616832 -12.942192 -3.7410614 2.7416456 -3.7810836 -5.307391 1.1197354 0.081053734 0.3361951 8.477729 0.59182376 1.3361666 3.8267274 -6.7845817 0.33453 4.5060763 -1.5847996 -2.0959682 -2.2261088 1.5865579 -9.524812 3.755203 7.8475647 1.1300441 -0.30686623 -2.439887 -1.8808893 4.885463 4.591711 -1.77767 5.292011 -2.4126282 -0.9560852 2.6631114 4.356858 -0.901301 4.901863 -0.76147634 -6.320999 0.20936723 -9.898591 -5.9230814 -0.004992485 -6.715638 -4.6635847 5.600876 -3.1475625 4.56977 -4.809444 3.4054875 10.047717 4.7162237 -1.0688267 -6.050906 -1.802855 1.113955 0.7357072 -4.0820055 -4.6185255 -0.8014501 -7.512432 -6.498148 -0.08274131 5.5563207 -1.3592318 5.319102 -2.4313357 -3.7880073 -0.06334286 2.1845498 6.9577312 1.0179424 3.196009 -1.6819834 2.4887445 3.9054925 -10.443657 -0.40475428 -5.7117076 -3.6680102 -6.204554 -4.292791 5.464015 -7.7342467 -1.2878644 1.2235465 1.5482144 3.7135713 5.0089254 5.0306993 -2.79778 -0.022268133 11.844978 15.484534 3.8191447 4.6337986 2.6778362 4.0257306 0.7410224 -8.499458 -9.148647 -4.1331625 7.439819 7.942696 -8.107236 0.99339396 -2.0534737 11.939555 4.1127214 1.5884773 -0.99257815 13.285706 -3.4851885 3.830224 -9.474389 1.963063 -3.2982228 4.5360327 5.080121	Afzelin(1-) is a flavonoid oxonion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of afzelin (kaempferol 3-O-alpha-L-rhamnoside). The major species at pH 7.3. It is a conjugate base of an afzelin.
9549326	4.69653 19.58527 3.3394928 -5.84479 5.181572 -24.77505 -2.768974 13.946689 6.622728 13.282785 15.501783 -12.916126 -0.5353102 9.533513 7.136865 -7.8868756 8.025265 -2.8204756 -33.033543 13.652246 -17.603226 -17.6183 -19.49142 -15.647012 -16.473173 4.655683 5.028143 18.624483 -6.3770742 -13.874925 -0.1866365 1.1557164 4.3612967 15.033209 19.373472 7.6542506 4.6192956 16.666765 2.063596 1.4411508 -10.709221 3.378819 -5.703253 -9.050298 -17.57643 0.17163463 7.306686 -0.16936272 -1.5438005 9.822357 20.095652 -2.370521 11.328265 11.493148 18.170788 -3.7891097 2.0521781 -0.8086822 -8.336548 -14.246235 5.1324306 -10.088755 11.872762 16.23202 -7.9302096 0.12932697 6.5012856 1.7407094 5.4037137 3.9908407 1.720747 8.886097 -22.572594 8.702497 -0.9031817 2.5471535 -19.614986 9.041528 5.938446 5.55252 -8.6051445 -9.249977 -1.9474452 9.002267 2.7789102 -3.431488 10.977379 4.8357778 14.724643 -9.474934 -5.371817 -3.0130777 7.572892 4.9695587 -6.5707426 -0.9812294 15.46288 -3.2380905 5.518607 1.1403041 10.583114 7.3724546 -11.629734 -2.2663848 -0.03951831 -2.4587193 0.9170736 -0.49956137 7.174429 20.790043 -17.242178 -4.7682524 -12.391035 -3.650903 13.304177 -4.2113447 -3.2467895 3.3359559 12.7982 13.61174 15.559237 -1.1866336 -22.002346 0.15545598 10.80607 -21.343576 29.138075 14.357431 -4.9584575 20.565561 11.419123 2.61475 -19.48207 20.375444 26.99772 0.66150385 6.6251793 0.6244623 28.10792 18.512503 -1.3564876 -5.842245 3.7789302 17.233667 26.718367 -24.052519 -7.0361676 24.876862 -23.88551 3.7624457 14.518086 0.12791802 -24.238731 5.1980977 -5.7320924 4.71212 19.402136 20.300507 24.010603 -13.527265 -14.781851 1.1601704 -21.285984 -10.128177 7.6668763 -11.086832 30.04551 12.44213 -16.79264 -3.0541253 6.8722124 12.731403 12.470537 -5.416668 0.701324 -7.043144 24.359404 10.545494 -1.3708919 -2.9397693 1.1040905 -3.293884 -8.251026 -1.8036121 14.825645 1.6470068 -3.1204872 -4.544842 1.5387492 -3.6204872 15.9889145 10.783844 5.4987526 -5.2225165 -3.7471094 7.7262874 4.6789794 -4.8987565 -2.8414083 -1.2915032 -6.6670294 -9.468305 11.789518 16.6187 1.9342434 3.773645 3.3698454 -4.406248 12.057873 13.0344515 3.9709868 5.1500607 0.06425841 3.6755896 2.5703855 12.71215 -4.389168 8.578814 11.7484045 -0.4518041 -2.984437 -7.960608 -8.64569 8.200226 -14.711295 -8.987626 -5.309666 2.948473 2.242112 -2.145077 -0.22786386 13.188993 -7.561144 -5.6874647 -0.6564163 1.9708706 15.127007 -4.8265114 -4.9539423 -6.6512556 6.3308115 1.9894848 -1.7153826 -5.1050878 10.806744 -2.1940117 1.0652628 -8.53043 -4.369854 -1.7307427 13.518462 7.802282 5.478634 0.9516823 -2.789598 8.012502 3.9134204 -19.915754 -4.31443 -2.3319497 -4.4375515 -10.308495 -5.3424826 -1.6555905 4.898327 -2.5127554 9.288034 4.8767586 8.541058 -6.4536448 -0.075333804 5.3970003 13.333986 -1.2947795 21.581919 4.833999 -3.3464816 -11.419554 -0.34939152 3.1181884 -0.08581114 -4.178771 -8.173358 0.8630246 11.325731 -11.192665 -0.2172973 -5.6632733 9.2331295 -5.0906286 14.863174 -4.721867 14.917224 -5.638643 1.3599117 -18.097065 -2.9189105 8.673865 6.9303355 6.718325	3-methylbut-2-enoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-2-enoic acid. It has a role as a mouse metabolite. It is a short-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a but-2-enoyl-CoA and a 3-methylbut-2-enoic acid. It is a conjugate acid of a 3-methylbut-2-enoyl-CoA(4-).
136274445	1.0501274 17.669966 -2.6143162 7.0458593 1.5718166 -19.851952 0.06774837 9.305391 10.152399 6.9236526 8.532902 -14.036912 -3.3760853 14.723264 0.98836076 -7.627761 0.4326898 0.012930781 -27.70992 12.957537 -14.994674 -11.472353 -16.112982 -5.0533285 -13.952145 4.545399 -5.2551136 5.196465 -1.4199733 -12.6834135 -2.0654185 -2.5865264 6.608997 14.534772 18.894567 2.9394908 0.12674507 6.18223 1.9632766 -5.789112 -4.1315145 5.4582586 -8.164076 -7.078178 -11.357641 0.6527519 4.8696337 3.9993918 -2.4646199 3.9254353 16.391823 -6.490092 7.962668 9.744522 13.139343 -5.8387575 -2.5396814 -6.459989 -11.194434 -4.6974273 6.0029454 -1.3071303 4.314848 7.238304 -6.9647713 1.2533714 5.700139 10.762551 1.8900782 -4.7120366 3.2483947 6.65622 -19.923754 -1.5074096 -0.3590139 -2.3676357 -17.48966 13.606365 8.519777 7.8377953 -1.6639879 -14.886592 0.04234247 7.90076 -2.3248227 0.2220552 15.919555 8.150802 9.3188715 -8.256905 -3.2186384 -4.1319275 4.6754646 0.8978525 -11.663454 5.285862 15.0225525 -5.282802 3.4429164 -1.7056975 6.2946796 1.1337167 -17.59411 -0.25684655 9.30035 -3.2954583 11.356096 -0.7124322 2.4093003 15.385176 -10.827321 -3.963553 -7.7903304 -4.80805 19.736286 0.9218052 0.9383603 -6.6561484 14.661144 9.909411 15.905623 -5.7694154 -27.499994 -4.4177685 13.0701275 -17.32423 26.171942 9.977404 -0.7290817 20.50703 9.1947775 -1.4606637 -18.82064 13.373094 29.851696 1.1989192 15.0117445 0.052046098 17.463406 16.51438 1.4279541 -5.5510597 4.375197 12.027417 26.280237 -2.6288223 -5.775122 24.507168 -14.510631 1.9183865 14.115063 2.8273335 -32.47941 -2.6358323 -3.553862 3.3762712 24.748718 12.4519415 13.20971 -13.1667795 -6.447997 -0.26689327 -24.611443 -2.811402 9.675205 -13.44444 28.924145 11.966229 -12.898046 -3.57303 5.3248835 3.2983732 12.624261 -10.018308 2.8275607 -4.5853715 18.48848 7.1595087 11.365872 8.379178 -6.759365 0.76912713 -4.9212112 -8.992559 9.921527 -10.188453 -2.014486 -0.9143514 9.025735 -8.863667 16.847956 10.795388 1.5384572 0.16820343 -9.076947 9.30269 6.147567 -4.8976946 -5.0597973 -1.2039702 -4.1789136 -13.735719 11.653963 17.612663 9.617639 5.8174796 2.1357322 -11.684896 8.256967 8.796791 3.097374 9.1568165 2.481417 7.8224525 5.2262216 9.317363 3.104298 8.449497 5.118632 -3.3173537 -0.93816787 -26.205875 -5.236623 2.9368289 -17.229235 -14.7432 -5.4879065 -11.875071 4.0814714 -5.8798876 -0.041154742 12.307626 2.0638084 0.43437195 -0.6800764 -1.1232604 15.573539 -2.9507694 -0.064373 -4.9894395 7.2197294 -12.937841 -7.2315087 -4.052328 5.038131 -5.495954 6.5758343 -6.2619925 -0.3303727 -1.2553762 12.356065 6.937672 3.9019673 9.459376 4.13347 14.9773035 1.0394071 -20.4141 -6.904092 -3.0465019 -3.9440174 -5.058546 -7.993166 2.1712298 -0.7016343 -4.9841504 4.412458 2.8784897 7.7153387 1.6649933 0.47546917 8.941554 8.866426 -3.7825382 17.009912 6.685367 10.591671 -7.6505823 3.225688 0.51081014 4.358412 -13.171362 -9.296286 2.4928298 14.268144 -13.679631 -5.2563343 -5.2419643 7.079017 -2.6804254 4.4714947 -7.4954166 18.758642 -8.858041 5.5083904 -11.252598 -4.472304 1.9164507 1.8899804 5.8325353	Mo(VI)-oxido Se-molybdopterin cytosine dinucleotide(4-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of Mo(VI)-oxido Se-molybdopterin cytosine dinucleotide(2-). It is an organophosphate oxoanion and a Mo-molybdopterin cofactor.
9806910	-3.9407341 8.33259 -6.0295196 -5.56082 1.8434513 -8.355476 -11.51038 3.2388818 -4.531384 0.38120484 10.383911 -10.434458 -0.98848003 13.293265 0.4090048 -1.3845005 7.6386566 -1.0209392 -16.991768 9.168153 -12.783723 -4.2102637 2.5012634 -9.4683485 -1.7349427 -1.81326 1.3904755 9.045342 -0.61244744 -6.4392815 -3.4772966 -1.9581333 8.500332 9.936106 -1.6161165 9.708106 9.291252 1.9024881 -0.40229326 1.9725703 -5.081714 0.35870904 1.3172388 -8.051468 -8.033571 -3.4003253 11.902751 -7.356849 0.16020215 3.9329343 9.79239 4.9319477 7.1071634 4.620238 -0.2510385 2.9647288 -2.5603452 -8.433469 -8.546283 -3.0681074 2.2560313 0.38300502 2.03267 3.1955554 -4.1841497 5.2336187 3.2970152 5.689461 -0.5438243 5.396334 0.9367362 6.2412457 -2.6296992 -0.7715718 -5.354302 -3.473154 -2.9703913 6.261719 14.0767 9.353606 4.0457225 -6.7298923 0.10180498 1.0836926 1.8302499 -4.5848355 1.270342 1.3803455 12.951824 -2.2931836 -6.089256 -10.6007185 1.5214655 2.9337542 -0.21706569 5.491849 1.8167857 1.0227038 -11.21138 3.8231537 1.9945704 -4.8355165 -7.251166 -4.0403767 1.6735332 2.1104758 0.016106173 -0.09354293 0.5137977 5.319789 -6.746094 -6.7816415 -4.794939 -5.604645 3.8862329 -6.7387257 2.1007388 4.778232 0.712257 7.033939 5.2044005 -7.1037107 -8.686944 -3.032233 7.220143 -7.621124 11.555891 11.089898 -0.14423151 4.385378 10.200829 -0.9410657 -16.564674 8.753994 12.379623 6.2312546 -1.870895 -6.4158254 6.578351 6.038498 -0.6349289 -0.4092754 1.6856073 8.1247835 15.739732 -15.902778 -5.5842333 7.268525 -11.006828 1.7082986 10.088194 -9.820976 -15.18796 5.132223 -3.42725 -3.330824 9.518758 3.5959036 -0.39688095 -8.987034 -2.5436933 -1.0824132 -8.589037 -4.652996 3.763161 -9.460637 19.976309 4.929133 -6.89345 -5.404269 -3.972398 1.1999521 14.156664 -1.802112 7.095553 -9.038537 12.134958 1.1248331 -8.677677 -0.41180462 14.651651 0.11879541 -7.179914 -2.6403708 10.051385 1.0937659 -13.054916 6.7074203 1.6945946 3.088672 17.088829 2.5648763 0.47006753 -8.41437 -6.4948573 -3.3138933 3.0649323 -3.6019776 -3.0607548 0.8152442 2.8108826 -11.20196 1.6231141 2.5077755 -0.990946 3.8401678 -0.39599347 -4.371002 11.297811 4.000506 -3.7123668 11.160236 4.5637503 6.3058734 9.303736 4.512797 -7.010729 4.953373 -6.1966724 -2.9549558 6.0851574 -12.802788 -11.921938 -5.4429183 -10.279733 -0.336837 7.2559624 -6.537482 2.2520127 -4.4893866 6.9505224 17.439747 1.78838 -4.1116567 -2.1400712 2.5944512 -2.0099247 2.7910419 0.80579853 2.294416 1.219753 -8.081283 -5.461291 5.7408586 -0.6381201 -4.6907983 8.941806 3.2446258 -11.341265 1.5400872 5.2829947 12.665673 9.484761 -1.1117362 -12.508826 -1.2867835 9.198061 -5.7652855 3.5920687 -9.69783 -0.404643 -3.390945 -7.7969933 4.95657 -10.695477 -2.3861434 0.19968319 1.6736456 3.2367349 4.3493013 5.920427 -3.7752466 4.8269544 12.979683 19.797407 -9.522373 3.667404 7.8245354 -3.8951354 -2.8358822 -16.474096 -6.191603 -9.739033 12.039869 6.737563 -1.5359792 3.2531207 -3.9985297 4.4623075 -0.26225606 7.043461 3.0299146 10.578303 -8.876548 4.5603833 -8.442208 2.2862659 8.741073 2.7777188 5.751076	N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine is an L-phenylalanine derivative that is N-(2,6-dichlorobenzoyl)-L-phenylalanine carrying an additional 1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl substituent at position 4 on the phenyl ring. It is a L-phenylalanine derivative, a N-acyl-L-amino acid, a pyridone and an organofluorine compound.
124079396	1.617391 10.957815 0.78122175 -5.4596925 -3.9978886 -20.443607 -4.6514664 2.8200946 8.178365 6.504059 9.03515 -8.77606 -3.3533103 11.845123 7.971965 -0.48464185 13.934105 -1.5326673 -24.98016 10.235744 -5.04617 -16.951698 -7.60024 -6.6667566 -5.4330597 -0.8399705 1.2732133 14.936261 -1.0616472 -9.893034 0.42824048 -4.876549 3.3786676 10.274396 11.925256 3.1665719 -0.324968 9.70997 0.009161465 -1.2593927 -11.182873 8.084512 5.264989 -8.77346 -1.8542588 -2.7791495 4.595549 0.8072233 -3.0588956 15.843696 14.277776 -3.912037 8.233908 4.8630357 6.1957364 4.58226 -9.0957775 3.3419142 -5.59579 -0.15136515 5.6398096 -7.803568 -3.3547056 11.406578 -5.362853 -1.3727703 5.3361177 4.453317 0.41059312 -0.03988743 -0.24729434 2.027059 -9.739177 4.871056 0.08208381 -7.178274 -15.035692 16.70575 7.110012 11.814553 -3.83674 -9.489397 -2.775922 4.979965 1.2479296 -5.981669 5.3768272 -1.3137829 15.5928335 -4.4895496 1.6105708 -5.771155 -2.180896 4.164318 -0.46496516 1.9671552 8.077876 1.1867543 -8.459038 -4.909895 4.063638 -8.6506 -15.717827 -3.1032627 10.073977 5.0611606 -2.3383088 -9.358968 -0.031796172 5.161575 -7.645513 0.9816924 1.1198251 -1.5143914 17.884861 -8.6566925 -0.05054729 1.496716 8.559471 11.286398 6.926571 -0.12741843 -12.306569 -5.9546475 13.737011 -19.64573 14.152211 10.878587 -7.129626 9.925378 3.1740906 3.81354 -18.032415 10.767209 23.424799 9.437338 1.140516 -4.238145 13.677607 16.790995 -7.411778 -1.0753115 -0.22501537 5.0476813 20.622149 -14.212455 -9.547625 10.608949 -12.243123 1.8103037 11.121675 -0.020441994 -19.034815 4.5967703 0.1151692 6.062969 16.044203 7.062632 11.967982 -11.0523815 -13.9040785 0.37877217 -7.4838433 -3.844278 3.5709481 -5.334745 31.281158 9.812212 -15.525005 -6.5417004 5.306868 8.874112 11.128627 -1.3139291 -1.1164424 -1.8230728 11.990684 9.89587 -7.5729923 3.2063005 -1.1542566 0.13635176 -18.048923 -1.6816919 5.1293316 -1.2963268 -7.1213417 1.7387351 0.20009644 1.4045459 11.354141 4.351901 3.3456922 0.47689268 -3.1454284 2.225908 11.427431 0.34291428 0.47979257 1.0860337 -0.85866153 -7.737443 5.038425 13.723415 3.8964205 0.71313095 4.7010975 -1.5094095 7.0293655 9.859575 0.06264451 4.445275 -4.9647894 -6.557715 2.902811 4.5826 -4.2671323 0.8733803 5.0552897 -3.1387165 3.7883372 -8.551304 -8.314719 4.8002515 -10.210131 -7.5517097 -0.20702413 1.7498183 5.1915226 -0.19807507 7.007761 11.029258 3.9611175 -1.8672808 -4.7959676 3.1881268 4.7330704 0.110437006 -8.677354 -10.697342 -2.6634843 -4.058455 -8.260396 2.876932 1.8214512 -4.4042997 2.9315841 -0.40990883 -5.437192 -0.4935608 6.555203 8.299418 -2.6664786 1.3931481 -0.6657801 7.1309123 2.8150852 -12.812351 -0.52247167 -2.2710238 -7.0523133 -6.766985 -4.5146947 2.0311606 -5.721246 -5.438444 2.3514895 2.9043255 6.670422 0.9755888 4.8702006 -2.5111656 0.5536258 14.27655 18.349796 4.6681037 1.1806775 2.1781888 1.299642 1.6512132 -10.799369 -9.487226 -5.414947 6.139935 8.773051 -9.242594 -1.9039787 -4.717125 13.58404 3.143155 6.7510586 -2.6559904 21.077206 -0.1963992 2.7786517 -15.899012 4.3982787 -6.4910603 8.150849 10.482669	6'-O-galloylalbiflorin is a monoterpene glycoside that is albiflorin carrying a galloyl substituent at position 6. Isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite, an androgen antagonist and an antineoplastic agent. It is a beta-D-glucoside, a gamma-lactone, a gallate ester, a bridged compound, a monoterpene glycoside and a secondary alcohol. It derives from an albiflorin.
17697	1.4755716 2.2614727 0.71102583 -3.9669626 1.3238413 -2.364583 -1.7470335 4.4315195 -4.8249626 3.3961272 4.4134965 -5.776025 1.4492106 -1.5160165 -1.2220714 -3.0168276 -0.41638 4.3723288 -6.4093695 -1.1862688 -3.3430321 -2.1346612 0.30417722 -8.647255 -1.7576776 5.3165054 0.22361138 6.3259473 -3.8705103 -3.556327 0.62417114 -3.4133673 -0.6259331 4.073817 5.428853 4.844805 -3.3621688 9.560296 -1.6625804 4.956069 -1.0712752 -7.3958783 -0.2680321 -1.26659 -6.6206274 0.8117417 -1.1665957 1.6116773 -0.38753578 4.1206536 4.668021 2.4474227 4.494297 3.4263263 2.5220888 -5.1293426 0.27747762 -1.6835217 0.5448148 -1.9366294 -1.4892275 -7.0286665 0.40065366 8.843206 4.477469 0.8160835 -1.0146838 -0.7967064 2.7610555 -2.7056274 -0.049148634 -1.9768653 -2.7723408 4.327959 -1.1035422 0.698606 -0.01516976 3.99725 0.9970349 0.8329744 -4.9000506 -1.1766175 0.97079587 5.10719 0.8822054 -0.17718248 2.207181 1.088581 7.540322 -4.313365 2.0326753 5.674036 4.489522 -1.2892115 0.35853064 -1.2739447 0.7312272 -0.37658492 4.40535 4.839703 3.545753 3.472443 -3.3394856 -0.10453888 -6.247456 4.175843 1.6316408 1.3185352 3.0571187 5.748642 -3.811744 4.0086403 -6.133048 -1.5311751 0.30784172 -0.5774178 -0.75485384 3.062251 4.1842513 6.889438 8.1324835 3.1774504 -3.8990018 -0.7026016 2.500609 -10.505371 4.6485696 6.7332997 0.7848824 3.9161701 8.198257 -5.234363 -2.755656 2.6463459 3.9240825 -2.0951362 3.9551528 1.8644865 8.788539 0.071874686 -4.720625 1.0944635 0.24633895 3.502831 6.7696743 -9.53231 -3.676988 7.4370337 -5.947286 0.55510175 2.0255728 -0.3596239 -4.9959064 1.7739301 -3.567014 2.305611 3.6927204 6.2574906 9.920264 -0.4252025 -6.6553836 2.7020617 -3.777417 -5.035712 5.6787825 1.1866581 2.664111 6.9817357 -3.1594472 4.5840106 2.8641326 6.4751315 -1.449173 0.70283866 -1.9758165 -0.53265685 8.819917 2.680688 -8.464336 -8.993618 0.7872765 1.1108437 -2.871843 0.78053737 5.091085 2.805797 -1.657395 0.1186038 3.6937437 5.582664 1.176163 8.831124 -1.9784324 -0.22987555 -0.42450464 1.5261428 0.65976834 4.7500095 4.0425467 1.6541649 -4.9435077 -0.9647238 2.4857676 1.9594795 1.1517498 -4.9491544 0.516308 0.47139 0.20990643 0.17570144 -3.5139048 -0.011034995 4.5685787 -7.2606277 0.33179176 -2.2334142 -4.0605044 -1.4535024 5.4789147 -3.1949906 -2.9784498 4.6468945 -3.7051063 3.306653 -11.884186 2.2101846 -3.6397622 -0.6842711 -4.8778977 5.0151453 -0.5596696 0.763721 -3.4636414 -2.6636822 0.4427482 0.34318978 7.2969728 -0.6639381 -2.7038803 0.5312078 -1.7038941 -2.3368154 2.8373845 -1.6535509 1.6414248 3.0745404 1.7451557 -1.3408513 -3.0976684 6.0120735 3.9093297 -1.1477122 -0.513768 2.1622992 1.3457998 -2.7308323 4.2827415 -5.292218 -4.780518 -2.7652888 0.9736636 -3.7498837 -1.2721305 -3.8222518 3.3102608 0.23930451 1.2042903 -5.0544415 5.7519474 -1.161932 -4.029173 -3.5812097 0.3212946 1.4750565 -0.635638 7.259344 -2.3881173 -2.3199642 5.786903 -3.5175116 -4.7328115 -0.89418155 -2.9485693 -1.6437843 6.085101 2.8893003 1.2974155 -0.766338 4.7165856 5.1480494 4.9783463 1.7223155 3.6373284 0.21087581 2.0977874 -3.8819158 3.9779656 -0.21816647 2.6058602 3.250772	Pentadecanal is a long-chain fatty aldehyde that is pentadecane carrying an oxo substituent at position 1. It is a component of essential oils from plants like Solanum erianthum and Cassia siamea. It has a role as an antimicrobial agent, a volatile oil component and a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde.
11987715	5.434072 4.2976356 -2.5703378 -0.8184527 -3.5538714 -4.442993 -6.148871 -1.4086201 2.8036888 7.5050993 5.6267085 -5.1138434 -1.2211442 11.543964 2.5810657 1.6773173 10.211579 -1.8297157 -6.4657006 5.731421 -5.9455714 -7.465852 -8.304542 0.10369091 -7.539899 2.2650628 -0.47567618 12.995616 -0.38683861 -5.181979 0.54640234 2.7425108 -0.36302975 4.6961727 9.054845 -0.16356753 -1.1017028 3.66532 -4.8118134 0.43236753 -5.2987394 2.4201953 11.915707 -0.6006018 0.20823348 -3.5568411 3.7564561 -3.3172112 -2.7320478 4.070707 5.102582 -4.4744396 5.294751 -1.6260772 1.9146442 7.1665916 0.22611079 5.570582 -1.4007509 1.0965266 6.199591 -5.609791 -4.189538 8.243244 -3.6428487 -2.7676466 1.2435956 4.4949026 1.4185188 -2.5792456 -3.9190812 1.5365077 -2.9694614 -1.3417628 5.6173434 -6.0891 -1.1391257 8.069275 4.441639 3.8170683 -2.165053 -2.850661 0.050691936 6.9714375 2.2700303 -6.3778186 4.529096 -3.8170784 10.877293 -5.5949774 4.1440034 -1.9554361 -3.3492491 2.2245207 -2.5156584 4.9589067 -1.7672838 0.41933867 -3.90808 -1.242397 -0.43677923 -9.985544 -8.021553 0.9212994 5.9626484 3.7377937 -6.8053575 -7.9318175 -4.9738345 6.74831 -8.383463 2.8896186 5.830414 -0.14389125 6.4780197 -5.0049086 0.00047906116 -2.0696874 5.019046 6.479448 2.6246467 2.8945136 -3.8396852 -3.499777 7.6483407 -9.55885 8.128462 3.252772 -4.462483 9.115006 2.638707 2.0267882 -8.242045 0.93288696 8.395117 3.3559499 5.815616 3.5954132 6.221062 7.26197 -5.531541 0.6133286 1.5260643 5.1614456 -0.10209331 -3.0464103 -5.186224 4.4898357 -4.0565476 0.3061138 -2.704507 -2.649996 -5.245343 1.3131945 3.7896638 -1.8098387 5.2605395 3.1546512 4.6827474 -3.1949215 -5.11281 1.9940925 -7.534205 -3.2132227 -10.243993 -2.0831954 6.651351 0.6290142 -3.4939222 -3.0670426 -0.3918829 2.1551974 1.7826916 1.0336046 -1.739087 -2.2071023 -1.7268407 6.9740005 -0.92480505 4.874876 -2.6477284 6.1276164 -7.0604825 -1.4753749 5.4868097 -0.5685056 -1.8427657 -0.010934681 2.044162 2.0449057 7.2468796 5.082563 5.6453314 -5.3948703 1.4520836 2.085713 5.981607 -0.8110605 1.3754313 2.5822027 3.843968 -1.1497335 5.9962697 6.589989 5.063024 6.2677093 2.7267032 -1.3441501 1.1881901 5.6307487 0.078710034 -0.5591332 -4.8942914 -5.102175 2.5185144 2.622355 1.1992977 -4.058482 -2.1893084 0.75078666 5.5529714 -7.1080375 -3.3582206 0.17556435 2.2477496 -8.206486 -1.7744954 -0.3981102 0.850737 3.7925806 -1.0633401 -1.3774532 6.2289414 -1.4832844 1.4329796 3.5419178 3.2802591 1.219979 0.2881885 -7.764698 -5.3886075 -3.4952452 -5.3623347 2.2524443 -5.466498 -1.5751102 0.7923387 5.6727786 -1.280168 -5.301856 2.4298003 2.0898015 -2.0947797 2.5009737 -0.2740136 7.499474 5.8746767 -4.2293777 1.9730604 1.1102183 -6.896021 2.1230009 -5.0030293 0.24023859 -6.938269 -5.333513 1.2184197 -2.6993804 4.239063 -0.5706709 -1.4087178 -0.18790697 -4.05315 7.580185 6.775701 -2.1686215 -1.5839995 -1.6164573 -2.8508236 -6.9518194 -9.219701 -4.3465934 0.3801746 1.3399577 -0.1344612 -8.039771 -10.949805 -0.9975281 8.891052 3.8205183 1.2863902 -1.8563546 11.408742 1.3945314 -2.9457977 -9.008332 2.1155493 -3.2517955 1.4276131 4.4687595	17beta-hydroxy-5-androsten-3-one is an androstanoid having a double bond at C-5, an oxo group at C-3 and a hydroxy group with beta-configuration at C-17. It is an androstanoid, a C19-steroid, a 17beta-hydroxy steroid and a 3-oxo-Delta(5)-steroid.
146014734	2.0405917 4.5043545 -3.872569 -5.7535686 -5.696134 -3.6901011 -5.1224794 3.164363 0.096585825 4.2122326 9.264324 -7.0788646 1.8642608 11.67306 4.8253174 -4.510713 11.685856 -1.2145457 -16.025675 -0.27248228 -2.0408297 -10.728929 -2.52436 -6.003133 -5.4027886 -0.5222457 2.6857364 16.303677 -3.3175995 -5.0094 -1.3146355 -1.3248007 5.219089 5.3839455 9.61648 7.1711245 0.45196974 3.7288382 -0.7328329 -1.5192323 0.50509936 -2.8108397 1.9062408 -10.171041 -2.7235472 1.5929105 4.733951 -3.4883833 1.4408231 5.974048 5.8395166 -4.1832066 9.55986 7.9095974 4.0865507 4.4550037 -7.3840537 -2.197479 -3.8230379 -2.9266305 4.5591383 -5.0000257 -1.3977175 9.435135 -4.748866 0.8250162 4.520465 5.2519236 2.7585633 -1.3693433 3.4081402 2.1881716 -8.832232 -1.2686322 -1.3993443 -2.72288 -5.904839 8.295426 9.650476 4.461376 -3.8249164 -3.7447019 -1.5388412 3.674778 1.1865394 -2.7680411 -0.06434661 -3.1474063 9.333439 -3.140975 -0.8650153 -0.16101989 4.4232306 -0.23515472 -1.1793231 4.253691 3.5636587 2.7105474 -2.7329874 -1.8870419 5.298533 -9.61137 -10.663272 -4.785842 2.0860379 4.2597184 -1.7589657 -2.091448 3.2930462 0.40359002 -5.223859 2.187992 -4.258009 -3.5523763 2.899386 -6.4403067 -1.7406374 1.0259497 5.3322496 11.914248 7.858595 -0.15830077 0.81587833 -0.752352 6.2282605 -13.914697 10.004044 3.7977436 -4.9880414 5.9725194 4.291041 -0.27092445 -11.903822 5.574903 13.182508 2.7142687 0.9093208 -0.1624443 13.066585 10.825389 -5.4367146 -2.5776916 -4.301079 6.128107 6.5364437 -15.423051 -5.223261 4.880324 -10.569727 -1.5070418 0.31937683 -1.6164867 -17.002825 3.5970771 2.441159 -1.8440468 8.390355 6.6121187 7.235685 -7.1847515 -10.4398775 4.097968 -2.4456708 -7.1216645 2.9294417 -2.1677063 9.242904 9.401879 -6.5255322 -2.5409195 0.6598619 7.6608195 3.7384515 -0.670293 -4.313208 -2.8891697 6.386106 5.8064966 -2.2106495 -0.75500935 1.001771 -0.6042859 -9.38494 -3.47242 5.037777 -1.1620786 -7.924859 2.6356492 2.5054054 1.9655521 5.059747 7.899328 2.3751278 -1.3102859 -0.0811717 0.4681433 5.372326 -4.7535343 1.1919687 2.3781538 1.5869997 -2.9296215 4.223396 6.3955364 -1.1486048 0.14787565 2.9151049 -3.4776764 5.903008 1.9875427 -4.385517 6.474194 0.07676573 -6.7169995 4.0751247 -3.025096 3.5178049 0.26608709 3.2871807 -1.3780876 1.4889977 -1.3234171 -7.419423 3.7090907 -7.500866 0.3394302 2.293437 -3.9282663 2.4745321 -1.2234148 3.607319 4.2611256 1.8983722 -2.6774852 1.4292914 -0.38844642 2.2186353 -3.2089677 -2.8811314 -5.2653894 -1.6283087 -2.3933527 -4.1208167 -1.0558289 -0.985536 1.1047206 1.9528705 3.232079 -4.0941677 1.6222805 1.1736522 2.1339765 1.2806178 0.6698565 -0.62261033 -2.0938196 6.8257756 -6.021495 0.6657522 -4.2032704 -2.2917218 -7.6081886 -3.729579 2.3329468 -5.391484 3.2766788 2.9563038 2.6991036 3.446029 1.1494594 0.92344606 -2.9885669 4.1239195 8.599072 6.618153 1.5334361 2.9241834 5.809874 1.1933553 -1.1527076 -13.808796 1.6563362 -6.6242485 3.6072476 4.7686853 -4.9851336 -3.2193923 -0.3280808 9.653387 4.2945976 5.6264358 1.7391247 10.017542 -0.14393646 0.11188701 -7.8296347 3.5036666 2.9966135 2.4692588 2.315387	Ascofuranol(1-) is a phenolate anion resulting from the deprotonation of the hydroxy group that is para- to the aldehyde group of ascofuranol. The major species at pH 7.3. It is a conjugate base of an ascofuranol.
49852426	4.564144 6.7278976 1.7158505 -6.3237205 -1.6161544 -7.4773026 -4.2346826 2.570107 -8.010737 6.1777544 10.1816635 -7.093488 3.320588 2.4097672 1.232679 -5.0951076 2.8765035 4.486659 -10.607665 3.5134187 -4.490129 -3.6786797 -1.6704369 -9.225129 -4.8651896 6.3667393 3.8723114 11.308242 -4.9645452 -6.0250072 -1.9596721 -5.590696 -2.8927333 5.3836656 10.865891 6.2807226 -1.2631935 8.167955 -0.44115123 6.4494004 -0.1397402 -7.3485756 -0.21944037 -0.7183226 -7.781666 2.1710727 -1.309737 1.0889368 -2.6774933 2.838623 7.3110776 4.331802 5.1857305 5.4590254 2.7741318 -4.013484 -0.8889272 0.13465375 0.79862577 -3.725612 0.31267694 -7.8613005 -1.179124 9.047521 3.352004 -0.42157483 1.9151793 0.19956958 4.933016 -8.093775 4.711953 -0.5278048 -5.2855563 1.8880146 -2.0503528 1.2514791 -4.7666516 6.3048654 1.6183168 3.1910455 -4.064998 -1.3872982 0.72458285 8.348141 2.2278981 -1.0717788 -1.8591764 0.8909535 8.164609 -4.8930855 2.6346812 4.0220394 5.940525 -1.6897602 -2.039333 0.5687711 -0.39498773 0.31822237 1.0663545 3.404225 4.436715 1.1298623 -5.219682 -1.8786961 -6.8227367 5.546975 -1.5408651 0.26519084 3.9619803 7.552024 -5.7724214 0.9664912 -9.890275 -3.631434 -0.051424805 1.3003697 -4.7197833 4.562324 5.3192587 8.26653 12.612455 0.123363815 0.17476526 0.7810179 6.607299 -15.847823 8.204194 10.659313 -3.1757402 6.8963823 8.820342 -6.278189 -3.8801334 2.3309152 6.4806085 -4.2721424 3.0853364 1.184061 11.704705 2.0589588 -3.700975 0.6310657 3.620055 5.675595 8.747345 -12.56129 -3.6418555 7.733701 -5.3402157 -0.77620614 -0.30222493 -1.2245094 -8.320966 1.902305 -1.660364 1.0505931 0.99244666 8.563436 12.323906 -1.1158079 -9.829726 5.9072533 -1.4106839 -5.7182946 7.329351 -0.23048057 3.2747104 9.0762825 -3.6527638 5.0303783 0.29110572 8.40015 -1.7947457 3.1448328 -1.759834 1.4512451 12.168076 4.037916 -6.2232127 -6.9135113 2.9576504 2.3170786 -6.2584777 -0.40156707 5.7971706 2.907752 -5.2768693 -0.6093907 4.0906854 7.2475486 3.879056 11.027109 0.65739614 -2.4588513 0.80552983 5.346774 5.7737756 3.8845778 5.6958423 1.0752993 -1.6558559 1.2962177 2.6296961 1.4271926 3.5381303 -5.1821504 1.1930306 -3.9594212 3.2127695 -1.7033443 -2.888233 1.5622611 5.2319694 -8.183644 3.167251 -2.987018 -1.6662225 -5.7442904 5.52301 -2.8109999 -2.2358987 6.885788 -4.5314217 3.939536 -14.193988 2.5166264 -6.250009 0.26444274 -4.970373 5.5422306 3.6388845 2.063009 -1.4677652 -4.987798 3.4653006 -1.0020738 8.518961 -3.5883894 -6.196353 -5.4540987 -1.7034732 -1.8524381 1.1727314 -3.8728423 0.863943 4.3726454 -1.4509985 -0.5430837 -3.8061497 7.5692244 7.6570425 2.1756501 -1.3416865 2.0339239 2.829824 -3.9445934 8.212697 -1.753971 -7.7561407 -4.66508 4.3663526 -5.755405 -2.093728 -3.2832804 3.0658836 2.5518117 6.236725 -3.2711198 7.705907 -2.9095874 -5.437169 -1.9562346 2.2711024 3.185809 -0.11241545 10.107177 0.17940143 1.4098548 5.168901 -4.6568418 -6.651651 4.3561172 -3.8258827 0.5813218 7.6200914 5.3753943 0.8287387 -2.324815 6.8630314 5.0577054 6.6186447 2.896636 4.4905124 -1.3030994 1.6788275 -2.7702162 1.5208583 1.5960066 4.2237363 2.6704292	(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate in which the chiral centre has S configuration. It is a conjugate base of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is an enantiomer of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate.
216210	-3.0027864 10.395728 -5.275935 -7.063203 3.7378404 -10.272091 -12.316894 8.926501 -9.521853 8.282025 9.230418 -12.860805 1.4019573 6.6553526 5.1441536 -6.8431664 3.6706743 1.6791112 -15.212358 6.6552763 -8.182986 -2.102721 -3.2060113 -11.564157 -0.20169938 2.2126257 0.2597953 9.939412 -3.9673493 -12.431302 -1.1479144 -2.0637412 3.485544 9.068538 0.652937 7.032285 3.4825091 7.187631 1.665987 1.9156889 -5.136988 4.568636 -0.44964987 -5.1187463 -7.5993595 -1.8587027 10.558687 -5.5080376 -3.2526731 5.6508703 10.005936 -0.10932976 6.1115084 5.6059523 -0.87621325 -3.9050405 -2.6279137 -8.744591 -8.083028 -2.3352208 1.7162 -1.5782408 2.523259 2.4885182 -4.833339 2.587048 0.10504797 0.8628654 -2.0393813 4.2924767 1.0897784 3.7834334 -7.823037 2.2377026 -5.59128 -0.72284514 -6.1626453 4.907979 9.427307 10.953993 1.2686843 -7.106888 -0.38487178 3.0596619 -1.9636594 -1.7040429 2.5265732 1.021157 9.143208 -3.0882995 -4.411652 -6.5699687 0.38120025 2.9929452 1.247217 2.2070904 0.1383973 -4.0155263 -6.9939575 1.0932002 -4.881931 -4.1581135 -8.150545 -3.0217829 3.127524 0.3455294 2.2028966 -6.1607633 -0.23497856 7.3428617 -5.102688 -4.834028 -10.310856 -5.305433 10.095622 -5.9213953 8.762371 7.461775 -0.6977563 11.061249 3.813625 -4.948183 -7.1595993 -0.9442171 11.000047 -9.034299 13.148987 10.388164 1.1934181 5.886912 12.375991 -0.21125501 -13.109242 6.7629848 10.060761 2.7893198 -5.3021197 -6.884269 7.044348 7.7707744 -4.0972877 -1.9874523 0.7817852 6.2944846 12.790244 -10.8703575 -4.2532506 6.3796797 -12.336782 3.604331 14.359596 -6.485212 -16.07102 2.5761054 -3.4205856 -3.5577202 7.366742 1.8437804 6.1103277 -11.959666 -5.0865283 -3.7335305 -9.177673 -5.2629795 9.014624 -8.146135 16.265318 8.320622 -6.011776 -2.83884 -0.3847276 -5.2648516 11.994027 0.52792597 5.810523 -5.6927943 7.576967 1.7960855 -10.388812 -2.6341372 13.410516 -2.9096074 -6.3758063 -0.98459214 8.779155 1.4385483 -9.71923 6.375507 -3.299273 1.4948107 16.568768 -2.338919 -3.3173087 -2.9389427 -8.07112 -3.2720354 3.150243 1.3827189 0.8344904 -1.3585463 1.2907345 -14.577274 0.41463098 5.4400716 0.0365589 2.6571407 3.9895086 -1.5333514 10.833667 5.563423 -3.0016198 14.18404 7.8877273 4.4410696 9.897166 4.6751328 -5.36648 5.647834 -1.2567172 -3.902262 4.1010723 -14.800668 -12.923821 -3.2325695 -13.636938 3.9405603 9.550638 -5.026346 1.655539 -3.5586948 0.22687984 12.164551 -2.7424555 -5.843168 -2.196022 5.0650587 -0.3825913 0.59709364 3.2725575 -0.09108892 2.854282 -7.1251726 -6.8351855 0.07824765 -2.3247507 -5.286057 8.23065 1.5325801 -7.1497526 5.217317 8.30072 7.037058 8.544603 0.708037 -8.34862 1.3013222 7.319298 -7.2522993 0.13781577 -11.865855 0.5479001 -6.347788 -7.799993 5.9367714 -7.634048 1.8899857 -2.8698654 2.9011254 2.9637918 5.887517 -0.35312507 -0.9458099 6.5883203 10.749784 16.647161 -7.0678515 3.3331504 4.225091 -1.2302805 -0.7002512 -9.152717 -8.950913 -2.8519287 6.6057854 5.00669 -2.7259288 7.2091074 -2.3409102 4.320099 -4.1116495 5.6818247 0.75151706 8.890089 -5.6463137 3.2003624 -8.735294 3.8217988 4.905641 3.9436443 6.706905	Dabigatran is an aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amoino group of N-pyridin-2-yl-beta-alanine. The active metabolite of the prodrug dabigatran etexilate, it acts as an anticoagulant which is used for the prevention of stroke and systemic embolism. It has a role as an anticoagulant, an EC 3.4.21.5 (thrombin) inhibitor and an EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor. It is an aromatic amide, a member of benzimidazoles, a carboxamidine, a member of pyridines and a beta-alanine derivative.
73202	-2.439411 5.1096034 -2.3135812 -1.9040749 0.4874339 -8.196569 -4.2883124 1.8814925 -1.291491 1.8738217 4.4440737 -5.621548 0.06845466 8.403908 5.246483 -0.046430826 4.012611 -0.10237305 -10.255111 4.2262797 -2.8519294 -5.345681 -0.2017973 -4.3134995 0.51055247 0.56589997 0.29140025 6.663547 -0.4994353 -2.6621537 -0.27626485 -2.2445154 3.7642217 3.9088633 0.76741827 2.530971 1.9173113 1.8596846 -0.9518929 -2.2464325 -3.6759834 2.5826268 1.500751 -4.813361 -0.074222505 -3.756734 6.3634176 -3.1940928 0.42029956 6.324312 5.782108 -0.40889478 3.6954224 1.9057685 -0.4275728 1.7194113 -6.6749015 -3.1075475 -3.518518 -0.5004186 -1.3935225 -1.1659551 -1.8899287 1.9813696 -0.6346824 -0.7560587 1.3531315 2.9920094 -1.9094298 2.2009306 1.8574986 1.520669 -1.0281065 1.2222865 -0.5921243 -4.095645 -6.237998 8.730663 6.3001657 5.5639076 2.0751293 -3.518991 0.8853015 -0.82883584 -0.7470778 -1.9432323 1.4718757 -3.8977597 8.383554 -3.0881913 -0.2438811 -5.534806 -0.89531136 0.6108545 0.0836107 1.3583417 1.1156197 1.6444962 -5.5449443 -1.1151841 0.13042827 -6.1867094 -7.4885826 -1.3933959 6.3683643 1.5494732 -0.68779993 -3.2869112 2.050867 -1.0905862 -3.5032403 -2.799055 -1.8221569 -1.7482809 7.7221766 -4.6947565 2.158901 -1.3628798 2.079057 6.0626497 3.2836645 -0.15541111 -5.5763154 -2.585902 7.7667203 -7.3828244 4.5032043 5.2133355 -3.0159225 2.0979257 3.0692441 1.3722063 -7.413849 0.40749815 9.800328 5.807697 -0.48722464 -3.9257793 2.460007 7.053724 -2.4982145 -0.9456024 -0.75769734 4.2322335 10.286668 -5.6959515 -1.5943369 0.7988329 -7.267373 1.2243385 9.131403 -3.8188035 -13.818646 2.7717502 -2.6471632 1.3062599 6.8162565 -0.60079646 -0.40835518 -7.955356 -3.0708053 0.5276637 -2.1291478 -2.6616833 5.7837157 -2.218731 11.961468 3.7124903 -3.8969572 -6.257005 -1.514546 1.0091941 7.10607 -2.1348572 2.0586047 -2.9563942 3.3394866 1.1527529 -3.7520409 3.8145292 3.3227332 -0.7611868 -8.788511 -3.1319437 2.7281625 -1.6439345 -4.4252105 1.3541327 -0.5308429 0.56552595 3.4446175 -1.343991 0.63983804 0.63286436 -5.9770665 -0.6283641 4.8014693 -2.0493376 -1.4977543 -0.32842392 2.1743834 -9.193284 2.0022852 4.2200665 0.8842465 -0.52233106 -0.6496279 -2.7485437 5.0039177 2.8470466 0.39627415 5.7094603 0.110951155 -2.3163357 2.735443 1.5332468 -1.0933456 3.29968 -0.5140453 -3.8501673 2.785941 -8.905301 -4.6501245 -0.812907 -5.606927 -2.996356 3.9221423 -2.5251772 0.9212311 -3.7214723 4.792146 7.715532 4.4114723 -0.4490887 -4.0941253 -0.8591805 -2.6388903 0.6405246 -0.03027627 -4.0239506 -1.1586046 -5.6985474 -5.7151413 0.5450042 1.5294517 -2.34253 1.4835979 -0.8126062 -2.6797013 -0.13799655 2.6523745 7.8505497 1.0591567 2.2066102 -2.9356728 0.45064536 3.3824575 -5.6720815 -0.5944842 -3.4620597 -1.7368554 -4.461793 -4.8516827 2.2986047 -7.2747483 -0.6834534 -0.3473106 1.002092 0.43097427 4.5628347 3.0835812 -3.1790538 0.25681478 8.613484 8.958239 -1.4086285 3.823517 4.9664702 2.0333612 0.099219754 -8.976894 -6.6348653 -4.344299 6.8599067 5.931499 -5.4466376 1.9715561 -1.2968428 7.55491 1.7818673 -0.72699106 -0.24015903 7.655209 -1.1356026 2.184426 -5.9576235 3.8013563 -3.2921152 1.8061028 4.650643	Pinobanksin is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3, 5 and 7. It has a role as an antimutagen, an antioxidant and a metabolite. It is a trihydroxyflavanone and a secondary alpha-hydroxy ketone.
56955920	3.3166611 5.6470838 -1.1169333 -5.835844 -5.667126 -7.3683596 -6.4427495 0.63470304 -1.4386132 4.8846717 9.514426 -6.922434 1.8956724 6.535804 2.6540337 -3.9613354 7.208892 -1.3019699 -11.907675 3.3907263 -2.5170627 -8.902613 -3.0360591 -4.6515794 -5.566485 -0.5365262 3.2860491 12.188975 -3.051043 -6.5188317 -0.18417989 -2.4262683 -0.36826006 5.24899 9.328715 3.8470807 0.6006409 3.6910775 -0.80089176 1.1775302 0.12847891 1.7545551 1.7434957 -6.6197786 -0.9027984 -1.6697614 1.3695427 -1.9097631 -0.6784517 4.3849764 6.972069 -1.26124 2.7341993 3.9213138 0.8179723 2.893049 -3.7768312 0.28669378 -1.7129326 -2.0996916 1.7666563 -4.1380343 -1.4316106 7.928859 -3.2240934 1.3835528 4.7597938 4.960951 1.5276874 -1.3258432 0.58368856 2.5506878 -7.437194 -1.0530918 -0.87255895 -2.4488142 -8.282508 9.265359 5.9835596 7.4668126 -2.9098308 -1.4269205 -0.7417809 6.930249 2.1266677 -3.502296 -1.1309627 -3.6384938 9.84254 -4.191927 -0.31390423 -1.8287646 0.26454192 0.75451165 -1.5376014 2.9714131 1.3194683 2.640023 -3.7252028 -0.4077637 2.2608867 -7.2523375 -6.9030724 -2.247451 4.083258 2.9900882 -1.438058 -3.4634688 -0.4298423 1.985021 -3.5866477 -0.6363409 -5.061585 -4.0481844 6.036394 -3.4098077 -1.5768818 3.928724 3.7450323 9.015622 5.2099333 -1.1212511 0.19075689 -0.08235434 6.125095 -9.963403 8.416345 6.18041 -3.4621553 4.266013 4.3634863 -0.6417413 -8.91422 4.494148 9.222967 1.3915411 0.75155836 -0.9962887 7.938017 8.021867 -2.307729 -1.0385233 -3.369419 3.6137912 4.9964895 -11.177937 -4.6126204 3.4463434 -4.969279 -1.9597492 -0.6865123 -1.4370191 -11.0887785 4.366781 2.2799256 -3.1988978 2.7245934 4.421739 4.7649193 -6.4213705 -5.727903 3.6073387 -0.28233147 -5.070935 2.012589 -0.8855114 9.021993 6.3384433 -6.4518228 -2.8538768 -0.83073413 9.305951 2.0370047 1.5081213 -4.254502 -1.5532109 5.5894766 5.773988 -2.6053421 -1.2154788 1.3719852 -1.5849284 -9.551513 -1.5873994 2.5078068 -0.8105171 -7.4121795 3.3883166 -0.18499209 2.2321715 4.046776 4.5059533 2.0063832 -2.1987112 2.52119 0.10760294 8.990673 -2.0282488 1.3025147 2.749948 1.1949229 -1.9756634 1.1958145 5.990022 0.4103968 0.4780739 3.0180368 -3.1314406 5.7623754 1.128778 -0.28445128 2.7870069 1.7100462 -3.8851907 3.4010525 1.0495934 0.49959213 -0.515202 0.41971168 0.32565805 0.74896985 -0.74228644 -4.742818 0.88170207 -5.043942 1.565523 1.1884992 -0.15054291 0.8585731 1.8091109 2.8183293 4.5973797 2.5290668 -3.5137184 0.23234063 -1.3239697 -0.42834175 -1.7725887 -3.5983338 -6.1616974 -2.838368 -1.2113707 -3.150727 -0.21130243 -0.12560935 -0.12549189 -0.942322 1.663435 -3.8339212 -0.7212329 2.7717729 2.750469 -0.39870444 1.0554813 -1.0164895 -0.7986697 3.721251 -0.97392285 1.1416451 -2.9114625 -1.4927409 -3.9796824 -4.3257723 0.99148804 -3.712387 2.1850655 3.735574 1.859313 2.2212656 -0.6985143 1.5540541 -4.8016863 -0.07076414 6.682636 3.4773717 0.7165623 1.065565 5.720019 0.9886084 -1.5041971 -11.308482 2.5374906 -2.1142242 6.06677 2.3871186 -1.6850487 -2.8818526 0.2574246 7.2610583 4.7013583 3.463077 1.4276421 6.898548 -1.7354226 -2.0742698 -7.9027696 1.9310727 0.003481768 1.4657087 5.9329724	Asperfuranone is a member of the class of 2-benzofurans that is 6,7-dihydro-2-benzofuran-4(5H)-one that is substituted at positions 5 and 6 by hydroxy groups, at position 5 by a methyl group and at position 1 by a (2E,4E,6S)-4,6-dimethylocta-2,4-dienoyl group (the 5S,6R-diastereoisomer). A polyketide that was first obtained from the fungus Aspergillus nidulans by using a genomic mining approach. It has a role as an antineoplastic agent and a fungal metabolite. It is a member of 2-benzofurans, a tertiary alcohol, a secondary alcohol, a cyclic ketone, a diol, a polyketide and a tertiary alpha-hydroxy ketone.
91972187	6.4646444 59.333782 18.70947 -33.359947 3.4649339 -90.62941 -4.4166565 27.22359 14.497971 24.923525 24.903614 -49.4593 -27.30626 7.7896547 3.6584249 -18.467215 15.052045 0.4000369 -118.90086 46.84446 -50.304756 -72.48222 -39.249195 -66.81928 -41.439213 37.29953 14.2566805 58.029343 -20.207216 -42.40593 15.063817 -32.870876 -2.278273 54.50511 83.49257 24.848907 -31.270132 91.61064 -9.807845 26.641884 -53.431263 -10.992074 -5.763148 -14.171689 -58.93637 -6.3600984 -12.913831 34.94304 -14.805841 90.722534 58.885445 5.886317 50.732666 27.28844 63.689316 -21.760567 1.605396 31.767918 -16.36138 -23.47888 11.906326 -72.65089 18.773666 86.629265 1.5795512 1.2040703 20.964273 5.028206 19.470577 -23.730528 -3.3770862 14.27936 -60.06763 40.589283 -6.8990097 -10.381987 -58.702988 64.60417 4.8259172 24.648037 -62.428272 -34.21362 -11.4585495 35.469437 28.704336 -19.68967 49.017635 26.043001 83.188736 -32.017384 7.062847 16.501509 16.39744 7.477638 -5.467476 -5.400551 39.640682 -1.2986355 19.792976 12.707037 58.851368 16.672934 -67.83847 -15.526176 -5.970059 27.135147 -2.4481604 11.870582 14.934291 59.33278 -46.2499 28.81594 -22.21103 -7.663363 57.84056 -29.703896 -26.197365 32.58801 60.8855 54.599403 68.20807 27.90378 -79.79649 -16.381887 37.05358 -112.2474 82.245605 79.59072 -35.83398 51.061687 48.41786 -6.11233 -66.57258 73.746185 106.04556 -3.3400142 33.6514 3.358779 110.57666 41.409 -48.95276 0.124494135 7.2920322 38.15544 115.78218 -93.73234 -38.618374 96.39133 -66.76684 15.434806 39.79341 19.069387 -66.7924 20.516306 -17.17661 39.71877 94.008156 83.11904 118.15291 -21.591934 -95.35618 6.9170456 -58.0928 -30.342577 41.739502 -11.313869 123.258766 51.1784 -58.383038 27.685753 42.950638 72.23178 25.761215 -7.5801177 -24.136564 2.6579616 108.72986 68.07267 -57.464634 -56.6955 -26.540476 3.9461515 -57.602413 12.943545 40.869408 12.182084 1.0227126 -16.339315 40.71607 33.59095 37.322754 76.25042 3.4818823 14.360865 1.843148 30.04603 25.001163 30.624378 21.41173 9.53173 -30.536276 -7.6700406 40.82221 60.834534 33.768177 -27.911129 2.2204828 -0.7731065 6.114763 39.916904 1.7172878 -12.545931 -7.0640936 -41.469875 -13.086599 22.92857 -39.010826 -6.2626324 59.291653 -29.0698 -22.264631 19.606544 -22.904427 59.092316 -94.00555 -25.774364 -52.39071 23.690826 -18.42721 44.643112 7.2682505 24.105772 -15.523744 -19.707342 6.029525 1.883391 83.722244 1.3258208 -66.705315 -25.552647 -9.287497 -13.284891 10.26969 -17.49552 54.20292 10.7561655 4.238555 -34.11431 -25.835777 17.14775 43.17545 9.851143 -24.9453 26.754332 23.229828 16.513569 26.999788 -78.6096 -41.127766 3.0289116 -17.512373 -43.84153 11.874489 -20.34828 38.087624 -15.619207 26.881527 -12.902005 60.754208 -27.961987 -11.793383 -6.6051946 4.243507 3.1775792 63.466625 89.986084 -27.018131 -49.889664 44.99092 2.958812 -14.98897 -13.77019 -7.7061915 -2.2243886 65.15254 -15.41683 -13.479188 -19.048584 57.985043 18.401806 50.542843 -23.338478 88.44925 -17.124601 20.479715 -89.98031 4.7718635 -16.84875 46.95707 42.357994	Glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A is a lipid A where the free primary hydroxy group of lipid A has a branched hexasaccharide attached. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-(heptosyl)2-4-phosphonatoheptosyl-(KDO)2-lipid A(8-).
9889172	-0.5361577 5.8570914 -1.5841144 -5.7010064 1.8193991 -6.8153114 -7.643013 6.711456 -4.5533166 2.3559942 5.104299 -7.53173 -0.61758554 6.743563 2.1227498 -3.6788294 3.3061626 2.6246855 -9.804718 5.458981 -6.5324097 -1.7239895 -1.645828 -9.249276 1.5381651 0.33032176 -0.1806518 6.68669 -2.5940077 -5.447031 -1.6043434 -2.4138622 2.8481016 2.6621857 -0.82529557 4.5196743 4.5458593 5.886999 -2.4240963 2.4607677 -4.2692695 -0.72296077 2.2562697 -3.5654712 -4.805069 0.056870516 6.5671673 -3.0752068 -1.8611555 1.9573296 8.175214 2.0746105 3.415086 4.8731265 -3.3869438 -3.7044065 -1.4528013 -7.0849657 -4.7645516 -1.1156203 0.013525441 -1.9125924 -0.13840872 2.7043674 -0.8977994 3.8497956 -1.7632129 -0.5662381 -0.50506073 3.7355666 -0.10499638 1.2353592 -3.9152262 1.4448247 -4.0356107 -1.8412622 -2.018603 5.477513 7.875762 7.56258 0.031490028 -3.3467355 1.334567 1.5188074 -1.6737713 -2.6054235 3.5998464 0.32009003 9.425216 -1.6954219 -2.038099 -4.153438 1.1965051 1.3594792 -0.25746942 2.0821805 0.8182169 -0.86902726 -6.445152 3.4062476 -1.2092363 -1.0416229 -5.8874226 -2.6433854 0.27787662 1.5725797 1.8840024 -2.7647865 1.6734984 3.4373987 -1.4898229 -2.0789273 -5.60879 -0.6205331 5.351992 -3.9600139 3.5808642 3.4407394 1.8429627 7.3192153 4.1514807 -1.7995316 -7.813108 -0.41457498 6.6513653 -7.3628745 5.481733 7.222539 1.7661368 1.3183347 10.215468 -1.7792158 -9.83856 4.7588844 8.212839 3.3031392 -1.8313178 -6.2052407 2.9894829 4.840242 -3.1213124 0.7707857 -0.29895794 4.552914 12.577226 -10.453758 -2.1053457 5.1626916 -6.1547437 2.1862414 9.394237 -5.551745 -11.5702095 2.7508361 -3.2931578 0.20266417 5.6386204 2.0623336 2.4854217 -6.2577577 -2.799893 -1.5564867 -6.793282 -3.5100865 5.743458 -5.4871244 11.601858 4.6742973 -4.0392346 -1.1753731 0.054404266 -1.7844393 8.585379 -1.4274479 4.48836 -3.942539 7.1299 0.03878908 -8.663592 -2.8290594 10.289872 -0.06663194 -4.219914 -1.0829346 5.8650045 1.0413153 -7.604957 5.3094544 -1.1468415 2.4911678 7.9739614 -0.44578007 -2.5232544 -3.538201 -6.962428 -2.8442826 1.0832787 0.96576786 -0.8645723 0.8573571 -1.155382 -10.077865 0.91080856 2.5443122 0.08450331 -0.87383497 1.4612925 -2.3626099 6.435477 3.266469 -1.9076123 7.3064632 3.461651 3.2378001 5.9583845 0.0756562 -6.127784 2.9941561 -0.68439007 -4.1346955 2.387296 -5.348401 -8.445038 -2.8727324 -12.15122 0.69867516 5.0368195 -2.0387213 1.1501482 -1.6813712 2.5569594 9.876305 -0.4536046 -2.0825062 -1.9734504 0.6758295 -0.28903875 1.7760962 0.2156396 0.5742967 0.76187897 -6.564368 -4.7357984 0.32537982 1.5260304 -1.9115405 5.3150873 1.4204811 -7.4229374 4.622691 3.8303032 6.713675 6.197055 -1.7216383 -7.216463 -1.1733482 4.2559586 -7.532943 2.2272134 -7.4360166 -1.043415 -3.683665 -3.8141546 1.8143458 -4.1818495 -1.8244181 -1.3900175 -0.7024398 2.6324468 2.9494276 4.1958795 -2.4667294 2.2824535 8.536261 10.940441 -2.6933725 1.2031151 2.1587672 -0.8272462 -1.8825793 -7.608039 -6.3980136 -7.2265325 3.8423314 4.6577435 -1.5342317 5.280212 -0.7665343 3.7079372 0.6372508 4.702914 1.0346 7.4300575 -4.088327 3.2704353 -5.500559 2.9426856 2.5816438 2.9605868 5.6929736	1-(5-fluoropentyl)-3-(2-iodobenzoyl)indole is a member of the class of indoles that is 1H-indole which is substituted at position 1 by a 5-fluoropentyl group and a position 3 by an o-fluorobenzoyl group. It is a selective agonist for the CB1 cannabinoid receptor; Ki values for the CB1 and CB2 receptors are 0.08 and 1.44 nM, respectively. It has a role as a cannabinoid receptor agonist. It is a member of indoles, an aromatic ketone, an organoiodine compound, an organofluorine compound and a synthetic cannabinoid.
51351650	-4.893947 15.255618 9.154161 -0.83394617 1.5399449 -41.149273 4.459756 -1.0281851 25.147917 8.730447 -1.588335 -10.964843 -20.247417 14.890921 10.840962 -6.207713 10.979461 -17.487577 -49.28252 23.424326 -11.535674 -29.458652 -22.769712 -10.261609 -18.770094 4.823389 4.7389555 12.180846 3.2963111 -11.200307 4.7510557 -3.4061532 6.4527836 17.798649 35.275063 -0.77601177 -10.835002 20.606562 4.825084 -0.17086458 -23.428871 7.2787404 -4.372566 2.6120703 -5.853089 0.9108144 -2.1041572 15.038116 -2.1849904 43.017773 14.166475 -6.423239 20.470211 2.4756293 30.59383 0.4668281 -8.365244 19.453104 -7.9695 -4.7008033 8.428445 -15.347039 1.4004201 11.249523 -11.909468 -1.168982 8.19844 8.708253 -2.479359 -16.138578 1.4370116 9.762466 -18.768246 9.284727 0.78085816 -13.747833 -33.70174 23.586966 -2.5330899 4.3023286 -17.13922 -14.688051 -10.775997 5.3711176 10.758122 -3.5750887 19.338669 5.7640657 15.682822 -7.2912602 -1.6574839 -1.2335548 -1.2941446 5.682904 -2.8286073 -11.220453 17.068977 6.924613 -0.035457462 -7.368997 19.363138 -1.2599707 -28.179688 -0.79587877 19.117832 9.124831 -1.4027504 4.368082 3.9874277 8.789269 -14.481653 13.384159 9.705116 -4.9723535 30.056171 -19.765028 -9.613807 9.941361 21.246857 16.7076 19.866621 7.0899186 -24.678564 -7.292228 12.630943 -39.849148 31.872808 15.996934 -25.456476 15.992722 -0.5153466 8.1673975 -23.82206 32.877373 43.71017 9.841348 11.479042 -7.072167 30.5186 27.668024 -17.971487 0.29916358 8.877351 8.580638 45.398193 -14.387237 -16.453615 32.67098 -26.051188 5.2355423 19.15808 8.635216 -19.42044 7.397199 -0.41978756 12.868177 37.797222 20.706749 39.921116 -8.559706 -36.800762 2.1519914 -17.433481 -1.0688683 12.168238 -5.206446 58.06963 14.672166 -21.327156 -0.3970015 15.938172 22.607277 16.981306 -5.8592644 -6.691691 2.0134215 25.640715 24.797504 -5.8041277 -3.1781228 -22.574463 5.014774 -20.00054 0.07150109 2.2641103 -8.126855 7.6862984 -17.581923 7.100693 -2.45379 13.167177 10.933396 4.395285 14.456446 1.2374752 16.044027 3.3374434 1.9746925 4.074432 4.8006186 2.9885607 -2.6918125 11.39903 27.230762 11.576745 -2.2131016 -5.7978163 1.3434219 -0.8530899 17.241875 4.380897 -4.9893217 -16.412142 -8.447482 -11.156394 16.695824 -4.417099 0.9218202 10.261648 -13.653896 -5.301488 -3.3125207 -0.40025932 19.88005 -8.041406 -20.553473 -19.821995 5.818367 10.238952 9.315729 0.7162967 5.255372 6.472571 4.182095 -5.4605017 2.380515 23.150566 -1.615651 -28.383575 -12.404609 -7.5114775 -3.7247202 -1.3234994 -4.2639914 17.601257 5.689764 2.8776586 -14.571788 -5.2047253 -4.011545 6.777182 6.7006598 -13.996778 11.280875 14.660204 17.42792 -0.36839986 -30.602564 -14.076187 7.9058394 -15.341769 -13.584668 6.098909 -1.9451023 4.1652694 -9.139547 14.946226 10.827467 19.964968 -3.809904 2.3321483 1.8283204 1.7355003 1.525608 31.961498 29.880362 -2.564323 -14.264984 14.807306 13.130479 2.1434212 -6.735284 3.8554015 -0.06720777 20.62775 -18.490341 -12.435434 -8.752652 25.168003 7.4894185 8.973212 -11.376139 35.537537 -2.5326102 9.591835 -29.688238 -4.558799 -7.9239955 17.160048 7.7853675	Alpha-D-GlcpNAc-(1->2)-[alpha-D-Manp-(1->3)]-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp is a branched amino pentasaccharide consisting of a linear chain of four alpha-linked D-mannose residues, with an N-acetyl glucosamine residue joined to residue 3, also via an alpha-linkage. It is a glucosamine oligosaccharide, an amino pentasaccharide and a (1->3)-alpha-D-mannooligosaccharide derivative.
118987354	-0.5256742 4.205388 -0.35816926 -6.882259 -3.5297577 -6.2216215 0.29010394 5.708237 -4.743339 4.3573675 5.013871 -5.3914084 3.2825031 -1.7891728 -1.359575 -5.335216 4.452011 -1.1617111 -10.047784 5.373904 -7.5421357 -6.803458 -4.133779 -8.982911 -5.3405223 2.3256705 5.7763224 5.967509 -5.4016476 -8.012378 -2.2450023 -2.8664262 2.2329834 9.709375 5.215494 6.991423 0.64671314 6.7120485 1.3092289 9.5669565 -2.7237542 -2.1145022 -0.1003591 -0.53025854 -9.517684 0.81510997 1.5503064 0.7543917 -4.4820614 5.2509 6.9083943 2.563882 3.3892205 5.3955803 5.8282547 2.2734601 2.217229 1.4329784 0.48998284 -3.251767 0.571864 -4.851848 5.775574 8.454491 -5.3706455 4.29309 4.911784 2.109148 2.3651874 0.03538388 3.1936958 6.553613 -7.563593 1.8758441 -3.8080492 -0.24422464 -6.1795335 0.20668985 1.8124723 5.836924 -8.404005 -4.343353 -0.7566354 6.71068 5.040802 -4.412557 -2.0205998 4.246006 4.972477 -0.23196405 -2.1403706 2.2729106 1.3090804 7.0463943 -0.8819023 0.6071843 2.2508724 -2.719302 -2.7939925 1.9205744 4.5216503 2.82096 -3.7113724 -3.7906492 -2.7346642 -1.6978647 -3.8334212 1.0538083 0.34750846 6.067988 -5.8856277 -4.2314563 -7.846186 -0.3180612 -3.38846 -1.5774904 0.14036188 3.7111325 2.2847173 6.5267987 2.260101 -0.42671028 -3.160106 -2.532881 2.541911 -7.211103 8.912268 7.2563725 -2.6845446 3.3315947 8.483637 -1.416989 -6.4086432 5.685186 5.9117002 -2.446592 -2.3404448 -0.003512919 14.108553 0.88434076 -1.8452568 -1.8120079 3.156506 8.463614 10.274891 -12.076207 -4.191347 7.146964 -7.5863156 1.1479472 1.8966763 -2.3640537 -6.9774313 4.468535 0.23224074 0.42381537 5.2945313 6.4792514 8.014649 -3.5376413 -9.531215 2.9200037 -3.1694121 -5.866903 1.0729735 -5.924136 10.195051 6.578335 -5.245512 -0.08301828 -2.2989352 4.8917227 1.7453139 -0.06721768 0.31094593 -3.1156914 13.888446 7.0267406 -7.278331 -8.273615 6.9593134 -3.6694539 -5.0700364 3.6551192 6.9075828 3.6697974 -6.350058 -0.45557976 3.8317313 4.057948 8.570008 7.4277563 3.0725968 -5.5782704 -1.4880433 3.5199075 4.582326 1.8662696 3.915843 -1.4819435 -6.742718 -3.1073883 3.6177313 4.893994 -3.4652631 -2.700024 3.5927992 0.80546904 5.437817 3.0060716 1.9713086 3.7373054 1.57475 -2.5499234 5.6195936 1.5267208 -7.182656 -1.3806996 6.1851525 1.9874644 0.25662488 6.4457865 -5.1833906 5.0847235 -11.705459 1.7915325 -3.2625911 3.4095929 -6.1045446 4.3386793 0.38311154 3.4238138 -5.210876 -5.1415453 2.5699005 2.0773368 5.1027474 -1.175567 -1.8031152 -1.7939161 3.6702187 0.6306178 0.5897565 -2.7444975 1.139914 -3.0216994 -0.2490207 -2.185423 -6.2536955 3.1007311 8.209917 4.6211753 0.60856926 3.4143226 -2.8448224 -0.6879879 9.436183 -5.303625 0.9822564 -1.3967748 1.2796893 -5.9655094 -3.508242 -3.593844 -0.07619357 0.7534182 7.5952744 2.5783484 8.244368 -3.6332614 -4.1262355 0.18032154 5.246897 6.3385167 6.174508 -1.9422426 -2.11028 2.6940634 -1.793741 -3.4910564 -9.87432 0.76844156 -2.8412797 1.9816157 6.9010262 -1.1256626 -1.3251278 0.39744204 6.46865 0.90474296 12.015462 -2.329761 7.440977 -2.340258 -1.6185483 -6.391555 2.0431087 2.944809 6.1819797 2.7991872	S-(2-methyl-1-oxobut-3-en-2-yl)glutathione is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 2-methyl-1-oxobut-3-en-2-yl group. It is a conjugate acid of a S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1-).
145712515	-2.9553056 12.486411 8.10192 -2.5841055 1.6856232 -33.658394 3.103884 0.71236414 19.283161 7.384732 0.3134403 -8.299148 -15.539621 8.7693205 7.105637 -6.0104036 6.335462 -12.381252 -38.189865 17.853413 -11.638061 -24.823765 -19.294222 -10.9526415 -15.687169 5.9073777 4.3618064 10.416758 1.5860794 -9.89444 2.3133442 -4.5572386 5.053332 15.283913 29.198044 1.1576744 -7.3974075 18.788794 4.255443 1.8278669 -18.891947 3.532677 -3.392278 1.8014246 -6.0798755 0.62514436 -0.78686655 10.515553 -3.104165 34.867683 14.465436 -5.283175 17.394388 2.7369268 26.105629 -0.30499667 -5.238582 14.041201 -6.328732 -2.7088203 6.9486003 -12.567213 1.1814841 9.541643 -9.374693 0.7589489 6.7083836 5.370221 -0.17945412 -12.823935 1.7559396 8.634298 -16.820889 6.982734 -1.2428806 -10.39872 -28.88905 19.034409 -2.4847498 5.5755486 -16.63874 -14.264206 -8.004867 5.044146 9.022127 -4.457674 15.039092 6.9434147 13.528716 -5.1553864 -2.006809 0.37484625 -0.9063308 5.5035133 -4.874831 -8.719067 14.513079 4.1981525 0.69091785 -5.851879 16.188408 -0.99221736 -22.41597 -1.7662506 13.255613 7.1942167 -0.87105536 -0.53652453 3.5538068 9.048217 -13.016817 9.53109 5.3546867 -2.3194463 25.724607 -14.937338 -6.474747 7.4442415 18.37007 13.232754 18.500227 4.5795364 -20.721445 -7.6062555 10.167714 -35.320698 28.020473 14.445757 -19.78581 13.852227 1.7722428 5.105942 -19.428093 26.090847 35.39153 8.728697 10.47406 -4.7722936 27.480259 21.658518 -13.54162 -0.05678288 6.4808474 8.675751 37.59807 -14.67075 -11.850019 28.298151 -20.791132 4.3898025 15.703093 7.7233424 -15.544767 4.3169293 -0.61426413 11.433649 30.917662 16.663784 32.987667 -7.1416707 -32.048313 2.3994637 -14.158584 -2.5194561 11.459318 -6.2778196 46.28513 13.629373 -19.041199 2.4788737 14.4771805 18.947653 12.866942 -4.95394 -4.135773 0.33749267 22.97583 20.59679 -5.997189 -5.7809954 -15.583769 4.6927676 -17.502075 -0.22032532 2.7841547 -6.157441 4.240123 -12.990887 5.8946395 -0.2237108 13.0605755 12.1738615 3.250355 11.424584 -1.2669358 12.037579 2.664967 3.2569788 4.4020104 3.6477249 -2.3734336 -2.5726414 9.948177 23.892519 7.911759 -2.9507093 -3.6762187 2.050059 -1.2536056 14.63443 1.456234 -5.3458076 -12.561081 -8.410086 -7.94288 13.42426 -5.6168118 -0.4598794 9.172068 -9.721397 -3.4466143 -1.2449508 -2.3991563 15.542193 -8.891447 -16.340048 -16.13003 4.1443257 5.9689817 8.05013 -0.6631903 5.606037 3.5436885 1.6586269 -2.4868777 2.5047064 20.776594 -1.1325719 -21.531328 -8.380633 -3.4509206 -3.077391 -1.4357102 -4.642282 14.817588 2.7497516 2.1813023 -10.674899 -5.052453 -2.2315247 6.701056 5.4817204 -9.502989 10.192885 11.058768 14.3577385 1.292805 -27.655745 -9.954524 5.3777537 -10.473701 -10.045424 4.876763 -2.683679 4.6050487 -7.0023704 11.245142 8.018829 17.138891 -3.1807177 -0.49526617 2.6452157 4.3055334 2.5085025 26.031626 23.435955 -1.4247669 -12.443946 10.837736 10.074703 1.5328162 -6.5431147 1.3107642 -1.6085755 18.083614 -14.50404 -9.497495 -7.018644 20.344507 5.988982 10.337926 -8.973818 28.877169 -3.252134 8.236716 -25.345411 -4.7245293 -7.402201 15.167668 6.761187	Beta-D-Galp-(1->4)-[beta-D-GalpA(-)-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-O[CH2]3NH3(+) is a glycoside that is beta-D-Gal-(1->4)-[beta-D-GalA(-)-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is replaced by a 3-azaniumylpropyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
86583481	2.8840995 7.5319057 2.4391868 -5.5851445 -3.314015 -6.1518617 -5.792584 2.9339688 -8.311074 6.7736907 10.299879 -7.3395634 3.0890892 1.4184015 0.53734744 -3.7016194 2.3703437 4.248808 -11.507807 2.0651798 -4.542625 -3.9657977 -0.57878155 -10.115058 -4.9127913 6.801239 2.937942 10.468145 -5.1234245 -7.806533 -0.7928206 -7.0130105 -3.4418864 5.4813313 11.223729 6.9631314 -1.2889471 9.588423 -2.362959 7.1020703 -0.19951051 -8.403773 -1.1872033 -1.7610495 -8.60842 3.1123285 -0.4320637 2.6040993 -2.9941506 5.0868793 8.4768305 4.7180066 7.3755097 6.60378 3.7214592 -4.735576 1.0221846 0.78218395 -0.4455359 -4.2925515 0.2181552 -9.8543 0.4151249 11.287824 2.7391949 0.30313995 3.0639734 -0.91978896 3.5233204 -7.1527143 4.0066953 0.5071138 -5.565898 1.5378468 -2.7070863 3.003022 -3.27862 6.9386806 3.5055244 1.6720794 -4.6676917 -1.4535223 2.5143242 8.584159 2.6415384 -2.4322302 0.6544747 1.868386 10.160115 -6.107297 1.8963034 2.3051496 6.419871 -1.8917229 -0.98321104 2.2637575 -0.12087764 1.2752275 0.9965495 3.3878002 4.964835 1.1219581 -6.1557274 -3.2379367 -6.594985 3.207091 -1.5336487 2.2138414 3.8852823 6.3706074 -4.8162727 0.011093592 -11.13963 -4.304766 0.29214227 1.1273836 -6.041768 5.8085527 6.4528136 9.093345 12.027441 1.4493561 0.03185858 0.9088099 6.3625216 -14.803072 8.121866 13.371797 -4.4047685 8.469897 10.363048 -5.4888663 -4.9473157 2.405643 8.000675 -4.4611583 2.2783859 0.1353722 13.328388 2.1351926 -3.755466 0.022308394 2.1268768 5.990041 9.301037 -14.705861 -2.550953 8.253075 -6.7696323 -0.06866603 -1.1501371 -1.4728101 -11.576419 2.4735231 -1.0703557 1.5992498 2.1106067 8.704795 13.432968 -2.678006 -11.057908 5.470531 -1.4274362 -6.5926857 7.738312 0.42518875 3.6044536 7.646737 -3.1137981 7.0867763 0.60146785 8.839475 -0.34591424 1.7514908 -1.7277412 2.178213 12.19724 5.437659 -6.4558234 -8.339458 0.77463806 1.7676758 -6.010424 1.6898583 7.237103 1.8404626 -3.262236 -0.69157237 5.1733904 7.7661815 2.604643 11.702447 -0.1292842 -2.6526754 2.2168632 5.390589 4.9508214 4.7478843 4.0300026 1.011938 -1.3467739 2.2822058 3.588594 0.66244376 4.2024546 -4.800248 -0.06540816 -3.3695621 3.1097705 -1.5105637 -1.4523039 1.1898217 5.913109 -7.2263455 3.1826704 -2.1930792 -1.8496684 -5.493318 6.9188356 -4.154616 -3.0656347 7.4629254 -4.474674 4.7559423 -15.7437105 3.3747115 -6.56563 -0.28119528 -6.099226 5.920043 3.739631 1.6347319 -2.0225618 -4.274463 4.5327163 -1.8979475 9.776108 -2.8385777 -6.980084 -5.09317 -1.5994588 -1.8656917 1.9574374 -3.5125954 3.592077 4.1024656 -2.4992518 -0.2305899 -4.3529196 10.064707 9.122671 1.7457949 -0.7953166 4.429782 2.8029666 -4.8865833 9.07288 -3.5593152 -7.8139596 -4.199806 5.3742275 -5.239688 -2.7869208 -4.02753 2.1831944 3.418725 5.6710567 -4.04416 8.994885 -3.8295102 -3.6108143 -1.8458881 -0.7487854 2.4536107 1.4738203 11.9389925 -1.0051205 -0.66925406 5.985255 -4.22322 -6.716795 5.279898 -3.1410797 0.6879761 9.344028 5.989612 0.12225747 -3.2157679 8.070689 6.7586093 6.899375 1.86547 6.6881742 -3.8336136 2.5331244 -3.6908731 1.2076365 2.0040507 2.4924767 2.8999126	(5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid.
90657741	-3.0045974 10.086715 2.4902673 -3.1838212 2.0146034 -24.307873 -4.817288 3.357309 9.103597 3.821497 4.8560734 -11.960853 -7.7809653 16.070465 10.219634 -3.0842302 8.731716 -5.8648753 -30.523842 13.264816 -8.577627 -17.235508 -9.052493 -10.448363 -6.093419 1.6906599 0.22811568 10.887914 -1.4025378 -7.533724 0.58012086 -0.18240444 7.1255608 9.432454 14.862416 3.3447685 -2.8031576 9.839891 2.5040205 -1.6988502 -10.858435 4.551563 -1.2065543 -5.329392 0.24185368 -2.2013843 7.362923 1.0696619 0.1590564 22.505331 11.803784 -1.7965821 10.153577 3.5318947 9.868612 2.0971708 -8.655697 1.1907529 -6.083424 -1.4019315 0.49807188 -7.579218 -2.3309042 4.416773 -5.323775 0.19961977 3.0706413 4.7708364 -2.8726315 -2.1727135 2.9041831 3.612316 -6.473217 5.608952 -1.5295142 -8.826832 -18.803427 19.357264 5.2878466 8.820402 -4.14552 -10.552769 -2.6664963 1.254886 3.8596675 -1.6281259 8.001903 -0.051757753 14.267394 -8.083244 -2.4393222 -8.676181 -1.3725418 1.6090755 1.6087055 -4.070633 8.428325 3.2262616 -5.132688 -2.0364275 4.357202 -7.133845 -17.274723 -2.0307055 14.067014 5.442307 0.36884052 -3.7300777 4.068885 1.6468686 -9.346206 2.6638594 1.4131976 -3.174112 19.415043 -12.19276 -2.1004078 1.9012439 11.308273 12.909829 11.665384 1.6833048 -14.966132 -5.3521395 11.713133 -21.941124 16.139019 11.758802 -13.517559 7.6814647 2.4722264 4.549291 -14.299096 11.618719 26.960512 9.451051 3.1281497 -7.1845484 12.663654 17.870592 -9.152939 -1.1706322 1.8098207 7.8334875 27.840609 -11.077368 -7.360219 12.415386 -15.792164 2.8613825 18.009583 -0.9058236 -20.340899 4.6635685 -4.5107226 7.4854198 19.065443 8.233383 14.789707 -12.207992 -15.34662 1.5050496 -7.9573154 -4.3175893 13.487745 -4.3831906 33.277966 9.153725 -8.952395 -4.23895 6.1134615 9.392562 12.8484745 -5.375337 -0.31126392 -0.49631846 13.232583 8.672741 -6.178691 3.198291 -3.7789686 0.21112017 -17.034262 -3.5125508 4.760013 -4.5412097 -1.9681224 -4.0829616 -0.04512413 -0.85854757 11.506681 1.8573583 2.2112858 5.951271 -6.4511466 4.0241194 4.9942236 -0.22099018 -1.1296308 -0.6827524 1.7878196 -10.309194 5.9774055 12.893182 3.8164546 -0.38298738 -4.678302 -1.7534204 4.627094 8.501353 0.106967255 4.5939393 -6.1477575 -2.6724565 0.17430203 8.234379 -3.0962503 4.4168744 2.4815106 -10.279432 -0.21760742 -10.778255 -6.059799 3.6236215 -7.940547 -8.693319 0.41478315 -1.6772971 6.7946067 -2.713654 3.5370812 10.615355 6.1580486 -0.86678827 -7.352869 -0.53837883 7.125017 1.3392936 -9.366067 -7.379416 -2.9774587 -9.050599 -6.599802 -0.24093287 8.528671 -0.6562663 4.5675874 -6.344503 -4.831639 0.25766248 3.772024 8.571174 -1.8952744 4.062777 2.2523885 7.5326686 2.7435615 -17.477242 -4.708846 -4.16359 -7.560518 -9.101253 -2.6616461 5.505855 -6.5754395 -4.1714096 4.4163413 3.410204 6.4067855 4.60902 3.8609324 -1.0061121 -0.122222856 10.012295 22.503403 10.40624 3.634767 -0.92604524 7.2128143 4.021355 -6.3698773 -10.996986 -3.650827 6.590111 12.0147705 -11.802237 -1.7985141 -4.6281524 17.371864 5.149088 2.5410101 -2.6408157 21.739866 -2.2752862 6.2482014 -15.272895 1.243533 -5.0188637 7.5565133 8.0334	Genistin 7-O-gentiobioside is a glycosyloxyisoflavone that is genistein substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group at position 7. It has a role as a plant metabolite. It is a disaccharide derivative, a gentiobioside, a glycosyloxyisoflavone and a hydroxyisoflavone. It derives from a genistein.
91858226	-0.9938478 8.657658 3.9576263 -0.38031262 -0.09942889 -22.238625 1.357616 -0.93917036 14.347871 5.0030565 -1.4574842 -6.3533225 -11.112755 10.433848 5.5106425 -1.624626 6.8056173 -9.080534 -27.407864 13.02044 -6.087063 -16.16554 -12.688681 -5.3709426 -11.491213 2.8152032 1.5379491 7.3470273 2.6708877 -5.334065 3.559081 -1.0772817 4.2522736 10.020026 20.45329 -1.2932216 -5.4500713 10.531442 1.4111499 -0.69727886 -14.568917 3.879604 -1.8059578 1.941239 -2.787801 0.08847287 -0.18666902 7.1415024 -2.263677 23.525452 7.71003 -4.424141 10.469495 0.35485223 16.063477 1.0895134 -4.86012 10.831637 -4.3417225 -1.6324898 4.780217 -9.329077 0.11133346 7.306574 -6.1340237 -1.8355331 4.094012 5.563268 -1.5338249 -10.182959 0.30296436 5.120165 -8.805144 5.2586055 1.7803077 -7.48949 -18.14701 14.06792 -0.7803405 1.8620342 -8.979914 -8.772106 -4.881759 2.656238 4.454761 -2.236843 10.664027 1.9683604 8.743176 -4.918619 -0.48176336 -2.0319293 -1.239755 1.9109453 -1.9151207 -5.628133 8.97333 3.188666 -0.0053440332 -4.8106394 10.2884 -1.6125199 -15.387321 -0.8004776 12.580485 5.546734 -0.49955416 2.3442242 1.9528272 4.1827354 -7.940039 7.3068285 6.4938893 -2.7888176 17.759909 -11.173891 -5.4024343 5.3096213 12.4338045 8.605536 11.058561 3.4248664 -14.081457 -4.7880216 6.369722 -22.229874 16.45042 9.261441 -15.175221 8.287622 -1.301595 4.3155155 -12.630602 16.004068 24.3039 5.5388985 7.5624228 -3.9873247 15.236824 15.152945 -8.69291 0.9414489 5.288922 3.8339655 23.428173 -6.246167 -9.315784 17.107065 -13.9653425 2.9814692 10.609753 4.5027933 -9.856168 3.4805193 -0.30781543 7.684082 20.941355 10.736927 20.716652 -5.209398 -19.940016 0.9370841 -8.649614 -0.60652715 5.535645 -2.6231527 32.056667 7.593464 -10.572339 -1.3212357 9.025282 12.104279 8.776018 -3.4189305 -3.4594066 2.121878 12.369681 12.166299 -3.2222214 -0.010581329 -12.835299 2.2412806 -11.7687025 -0.35344422 1.4221197 -4.465064 6.388322 -10.822791 3.507333 -1.975359 6.9890404 5.556537 2.280676 8.132328 0.464456 9.490014 1.7178319 1.3661153 2.1714346 2.1011672 2.2262194 -0.39356035 6.4151797 14.675082 7.080432 -0.60676986 -2.9700162 0.4331646 -0.18402553 9.448476 3.0004213 -2.7131877 -9.633233 -4.364646 -6.4007354 9.122295 -0.91627264 0.6309936 4.7450085 -8.435768 -2.2180805 -4.019896 -0.30235475 11.089687 -3.497404 -12.082001 -10.601894 2.6760545 6.0562425 2.9928086 1.6498837 2.3349826 4.389249 3.9198625 -3.3588395 0.9895317 12.475894 0.13920586 -14.472881 -6.55116 -5.1889186 -3.8770113 -2.1936252 -0.49237484 10.211054 3.203904 1.5981913 -7.4733586 -2.8539162 -3.274579 3.5643454 3.6615336 -8.029073 6.655108 8.251527 10.337846 0.080339685 -17.485128 -7.6734095 4.9096155 -9.444179 -6.376059 3.2660756 -0.28293023 1.4056637 -5.1986685 8.02508 4.5051403 9.9669695 -0.36969146 1.298864 0.88631505 0.29302263 0.601933 17.948969 16.25196 -0.136255 -7.7711887 6.77839 7.1139026 1.6773554 -5.1144967 1.5710894 0.1886243 10.395048 -10.770947 -7.889962 -6.1903014 13.155977 4.4112563 3.1084125 -6.393365 20.276987 -0.8836623 4.7168765 -16.332851 -1.7061144 -5.333889 8.797915 4.22355	Beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Xylp is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-xylopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-(1->3)-galactobiose and a beta-D-Galp-(1->4)-D-Xylp.
5720233	-1.3145876 4.9972525 -1.7301748 -3.7342148 1.45826 -6.5997434 -8.329474 3.1563916 -4.2397265 3.9697175 6.6453037 -5.0306787 3.4718177 3.6664698 3.564694 -1.6113077 0.7039461 1.8698745 -6.5568795 3.667542 -4.3628335 -0.6076573 0.33345935 -5.3349767 -1.6978234 -0.4127695 0.3039846 7.313053 -3.2126575 -4.681752 -0.5244017 -1.2768565 2.9612586 1.8710266 0.8791911 2.950547 6.1055927 1.2521845 1.3191057 0.9554095 -1.8441793 2.1980212 2.0817487 -1.9797791 -2.165598 -2.4617193 5.7220345 -4.093251 -1.9909856 -0.07439169 5.827389 0.52154654 2.8121529 1.4670334 -2.1695542 -0.79914844 -3.3181362 -2.2089853 -2.7735221 0.03099832 0.22798665 -0.9511115 0.55161077 1.9870536 -1.7799895 1.8313186 -1.1009585 -0.7716714 0.9929076 -0.2966958 -0.22542445 2.7310083 -3.2889116 -0.035575196 -3.148566 0.8620705 -6.252745 3.909461 4.3659334 6.245223 2.3886924 -1.0973401 2.817003 -0.21569452 -2.5327082 -1.1898717 0.14710715 -2.967687 4.9950204 -1.1121718 -3.2978296 -5.1650577 0.59120446 1.0374564 -0.11780457 -1.2657107 -0.85348505 0.6818279 -6.143112 -1.8283733 -2.1872578 -1.8375438 -2.7771308 -3.737064 1.2819852 1.6479892 0.023996256 -4.293332 0.63278323 1.0162764 -0.51694953 -4.401392 -4.5111413 -4.3441157 4.746606 -2.7031727 3.193801 5.130415 2.2934828 4.133294 1.6575112 -3.2528734 -2.6490796 -1.2324154 6.6340566 -5.089381 5.254737 4.711774 1.5822257 0.48874524 2.8874795 1.0137954 -6.250615 0.4108035 4.8806796 2.3935623 -1.9084235 -6.551941 1.8095214 4.933511 1.0170215 2.4810636 0.8858519 2.6361523 5.9235373 -9.26515 -1.0722878 0.9241458 -5.965691 0.9472362 6.492708 -3.3090882 -8.418834 0.9952136 0.3368665 -1.5927061 0.5037749 -0.5561973 2.4827206 -6.4969077 -0.17180763 0.6497848 -1.7155452 -2.0980139 3.9748125 -3.3818183 7.3951397 2.896929 -2.2222755 -3.0335474 -1.4973271 -1.7029029 5.486197 0.5572344 1.6739616 -3.5972238 2.5530498 -1.8440048 -3.252684 -0.5765724 5.3619814 -1.6409473 -4.6535025 -2.4203022 4.67715 -0.035337705 -6.5247483 1.6254108 -3.5378637 -0.54315436 9.764873 -1.1029209 -0.05711525 -1.6259822 -2.0369847 -1.2182219 4.1672163 -1.3096163 0.82634187 -1.1652567 2.0678291 -6.8121686 0.8974085 2.5861592 -1.110837 3.0679266 1.5472125 -1.2778213 7.7748613 2.6856194 -0.027409509 6.2313643 4.926824 2.634341 3.8136282 1.4036695 -1.8607368 0.66193044 -1.6530427 -1.7295028 2.8371222 -7.0106874 -8.054123 -2.5185382 -4.1224093 3.3286746 4.203647 -2.066295 2.2412343 -1.9937166 -0.6025438 7.572582 2.3786209 -2.7746851 -1.1986815 1.8614155 -2.9877865 -0.122932106 0.46508595 -0.42005995 -0.66740906 -4.2318945 -3.6170733 0.12990569 0.64732444 -0.9387808 3.5205495 1.7408472 -4.9887 1.0942411 2.4132628 4.1721473 3.2419934 -1.95562 -3.829423 0.6763148 4.1865435 -3.3035436 -1.2827479 -4.4051075 -0.97186905 -1.7229688 -4.7626743 2.5802834 -5.19937 -0.24872041 -1.6759257 0.13298965 1.3849161 3.1795745 0.2939403 -1.7468368 2.8009224 6.4993997 6.62398 -3.746971 3.0941672 4.5548067 -1.4027953 0.71415645 -4.9862695 -3.3091896 -2.5031657 5.662435 2.4118314 -2.276656 3.7789094 -1.8436632 0.65542626 -0.506338 3.080579 3.1485767 1.9335749 -1.5674067 1.1667479 -2.000113 1.4059974 0.9378813 1.5074066 2.970826	3PO is a member of the class of pyridines that is pyridine substituted by a 3-oxo-3-(pyridin-4-yl)prop-1-en-1-yl group at position 3. An inhibitor of PFKFB3 kinase, an enzyme with a key role in glycolysis. It has a role as an antineoplastic agent, an angiogenesis inhibitor, an autophagy inducer, an apoptosis inducer and an EC 2.7.1.105 (6-phosphofructo-2-kinase) inhibitor. It is a member of pyridines and an enone.
5280811	-0.10869901 12.779866 -9.42567 -8.786581 -7.843608 -11.419624 -3.8233955 12.116668 0.09275356 5.5534277 0.9133458 -22.350695 3.7722201 18.82328 3.2555408 -12.021292 16.852467 1.5629392 -23.111057 6.7193713 -7.2462587 -17.929417 -7.216469 -19.146278 -6.0233965 9.013737 3.7813215 20.284288 -11.148584 -17.33668 -10.706022 -2.8573518 9.624234 18.696962 5.574837 16.03632 -2.4861674 18.474684 -0.7535156 13.313391 -7.103771 -0.6868906 6.5399165 -15.55271 -17.206696 2.6387243 3.5087006 -1.3465226 -1.9377604 8.027703 7.8660927 -2.9088888 9.458047 20.110598 5.2379622 4.819434 1.1574764 -7.066676 -3.170807 -3.144193 7.6579986 -13.098551 -1.4986213 17.335907 -7.738522 -2.4856331 3.8786907 14.421594 4.8245645 -2.6615043 9.308096 6.272582 -18.085447 -5.43284 0.1590105 -10.400108 -7.558019 11.827391 14.275738 16.065536 -0.15040994 -17.546896 1.3485487 13.338737 3.4741237 -2.8064027 -0.22645584 9.511206 10.05793 -11.180666 -7.494939 7.466171 8.999727 0.82678235 -2.342417 10.208031 1.2784371 -3.7191286 -8.0510845 -2.454845 3.001846 -17.874308 -21.795122 -10.5253525 -0.2736077 3.9063916 0.47525465 -7.6812835 -1.1080636 13.5473 -5.4195747 2.7627194 -17.559696 -10.420471 5.857234 -7.376675 10.14575 -1.822293 3.0094874 21.679382 10.370028 0.37608844 -16.03044 -8.722261 7.8863297 -19.200352 19.559412 7.418741 -3.789472 13.648633 15.8226795 -5.6557684 -17.971155 1.8855054 27.33498 5.698774 2.7282264 7.5121565 37.088528 17.056932 -12.667313 -3.8303924 -2.7949317 15.557409 15.429103 -24.634308 -12.210262 10.777466 -14.104273 7.89812 4.6275334 -3.4421558 -37.025955 -0.70016396 -4.874423 -0.17856348 24.121756 18.34041 19.483698 -13.737305 -20.120157 9.201339 -9.821153 -14.142416 1.8815099 -11.923412 22.653017 11.843569 -8.957623 3.8305516 -1.5302895 3.454464 13.203336 1.2027068 0.072840944 -4.408396 18.825626 14.956344 -5.922531 -0.45123997 12.881249 -8.595311 -17.399895 -4.732479 18.439661 -2.7199342 -20.839764 11.951672 7.631916 7.9212065 27.516533 18.154959 2.1286972 -7.6027746 -6.9872375 5.4212756 13.66529 1.2830458 6.1519375 -6.9805307 -14.706077 -8.214033 5.9106236 15.069019 -10.254562 -1.6187149 9.397549 -4.3713727 11.539087 8.976784 1.6977714 19.614788 8.538275 -11.744902 22.52947 -5.980035 -10.885686 -7.233219 10.976861 1.5054173 2.458407 -3.6829052 -16.979956 13.511657 -27.401707 -5.1969075 6.4439325 1.2933223 -1.8039926 -7.04299 4.6644664 8.091257 -4.3429623 -18.803425 3.2069185 4.760971 19.008696 -2.2128782 -1.8422809 -6.1913037 6.302867 -2.810629 -15.48821 4.3457255 -2.0092585 -17.333622 8.151231 5.4619184 -5.641463 -1.6509253 22.923605 6.1194687 -12.328497 4.8180075 -3.9260533 1.9776735 22.399523 -10.772978 -1.8358171 -17.98021 2.4605699 -21.216164 -10.28768 7.781405 -13.216122 7.7703056 7.3733835 -6.71632 6.161253 -6.4690027 -6.810346 9.2102165 14.594339 21.893282 10.678135 0.42536202 -4.110349 5.1708293 -9.585818 -12.718717 -19.696646 -3.1047745 0.2884912 -3.4478135 9.733408 -9.716615 -1.9409208 2.6989462 20.97384 -7.045061 17.76795 -4.346443 21.502113 -3.1915393 -2.826535 -16.554495 9.455933 -0.40418896 16.395163 14.611517	Precorrin-3A is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which three methyl groups have been introduced at positions 2, 7 and 20 of the tetrapyrrole framework. It is a conjugate acid of a precorrin-3A(7-).
5748546	-4.0829897 1.3732107 -1.6832277 -1.6093445 -1.2261835 -5.933409 -6.48408 1.184678 1.0330595 0.6746624 7.8695717 -8.950024 0.40337837 14.605732 7.454397 -1.3573822 5.968325 -0.55789506 -13.259199 5.8654757 -3.156711 -4.2388854 2.0039155 -4.5768285 0.53309 -0.5536437 -2.2934856 8.93016 -3.1799784 -2.921377 1.0001638 -1.3820906 4.955507 5.2055697 0.8704795 4.44777 -0.06532644 2.1507258 1.9028139 -2.1542306 -0.17565393 2.4342847 -2.546425 -7.980495 4.030326 -3.986941 8.324071 -5.667269 3.466295 6.5074277 6.309865 -2.8139124 3.2707338 4.6618805 -0.23906109 1.9309664 -5.681026 -4.6649776 -4.3776927 -2.0762744 -2.8094945 -2.5025573 -3.2521818 2.5021672 -0.47936583 -3.0795393 1.4843704 2.9444299 0.5876255 3.6384206 3.280922 -1.594696 -1.2255601 0.76485515 -3.2061043 -3.04563 -7.3450933 10.837316 8.130223 8.397872 -0.066201076 -4.440821 0.5124215 0.18255697 1.5212598 -0.7379761 -2.3858442 -3.4213603 10.000144 -4.196737 -2.9723616 -4.81777 0.6451156 -0.52248335 3.2392726 1.8061202 2.707178 1.471985 -2.1466022 0.13995692 -1.9348934 -7.8684 -6.2733617 -1.301145 3.610262 2.2994616 1.1901213 -7.212319 2.9538121 -0.3562479 -4.649106 -0.8003807 -3.5736127 -0.5537592 7.532556 -2.8941495 0.6426162 -1.6554956 3.2588563 5.5285263 5.1336565 0.103794694 -3.7052784 -2.6684992 7.253001 -7.981156 6.0837975 4.6091413 -5.4328723 2.4298754 2.6575656 1.7745059 -7.899808 1.0688438 10.248207 5.6076074 -1.5398636 -2.3679924 3.1288004 9.787558 -4.5471234 -3.3951113 -4.0007706 4.213727 9.711475 -5.86377 -0.92639345 0.20451866 -5.222684 0.3327435 7.0666327 -2.36293 -14.311764 2.7213328 -3.231898 3.2882822 5.6515865 0.8426516 0.46743947 -7.7582784 -4.0944166 0.7827239 -2.2480812 -3.0745065 10.4494915 -4.117345 8.327465 5.8134875 -3.2604601 -3.6279948 1.3268317 2.7563188 5.0073 -2.1111224 2.3769581 -1.5526153 4.112195 2.6294296 -3.3245275 2.3087914 4.4285817 -0.8107813 -6.997575 -3.1791787 3.350694 -2.9179666 -6.650353 4.678227 0.66080797 2.177132 3.1673892 -2.0731525 0.86815643 0.4231768 -5.395904 -1.5658185 1.6268098 -3.825739 -1.4793849 -1.9397415 2.0164385 -5.8956614 1.6625506 2.8843644 -1.9447337 0.85325795 -1.70086 -2.1202838 4.2158103 2.745557 -3.125008 5.5289974 -0.20136517 0.19828413 3.4899905 1.3526803 -0.50060296 6.75523 -1.6104205 -2.456972 2.3548162 -8.479852 -5.3973475 -1.9724689 -5.027386 -2.4633853 8.212233 -3.2910132 2.1609278 -6.0849037 4.2757597 10.114035 2.0969257 -3.4719262 -2.9900649 -0.19977126 -1.7320336 1.2794974 0.42371055 -2.1348965 0.7949672 -5.5822563 -4.4632554 -0.61620116 1.3001951 -0.9646584 4.7939744 0.011618257 -3.057726 0.7848079 0.21798795 4.9066396 6.186226 -0.6059042 -4.399912 -0.755074 1.84454 -5.1317043 2.3127837 -6.6264133 -0.38457525 -4.7827024 -4.841011 5.481877 -7.1829705 0.93204176 -2.6791072 0.4539588 -0.117787 5.4581213 4.212673 -5.0736976 0.30086392 9.792444 9.226848 -2.9936323 5.199882 5.3610272 3.645746 -1.679178 -9.71201 -6.3006945 -6.9680033 7.063163 6.5589676 -4.8385105 3.51829 0.017644078 7.10917 0.83976483 0.3026581 0.9416604 8.095435 -3.4709888 2.430235 -3.4575553 0.11346471 -1.5710092 1.7090954 4.864934	Flavasperone is a naphtho-gamma-pyrone that is 4H-naphtho[1,2-b]pyran-4-one carrying a methyl substituent at position2, a hydroxy substituent at position 5 and two methoxy substotuents at positions 8 and 10. Originally isolated from Aspergillus niger. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor, an Aspergillus metabolite, a marine metabolite and an antiviral agent. It is a naphtho-gamma-pyrone, an aromatic ether and a member of phenols.
11988274	-1.1606305 6.1750054 -0.19320588 -2.700705 -4.004238 -8.359832 -2.127213 1.5235075 -1.4286187 0.12386302 3.9841409 -6.2203727 -1.1694312 1.6145601 -0.52202886 0.62225753 -0.96151316 -1.0271754 -9.561468 4.218943 -5.422986 -6.0703263 -1.0845923 -4.8544145 -3.1918266 2.131576 1.8980252 2.8081903 -2.0829172 -5.405148 0.18920387 -3.2185292 -0.04240775 4.443195 3.2127295 4.868128 -1.455126 3.2338474 -1.9617016 5.152149 -4.1822367 0.80205286 -1.7756059 -1.3068813 -3.2397938 1.8216319 0.15499133 2.2878032 -2.8553662 4.234268 4.301598 2.155877 0.15442051 2.0610428 3.9310699 1.3512726 1.2380248 3.432632 -0.19822764 -1.5543327 -0.33724535 -5.094923 3.7336519 4.855993 -2.6621141 1.0550528 4.0440807 0.99783015 -1.6056141 1.1544874 2.726701 4.976 -3.35544 0.17121345 -3.1070504 -1.4562392 -3.7561548 0.3892539 0.6896623 4.1456747 -3.6221066 -3.8786738 0.05728282 2.4932027 1.8352425 -5.5570703 0.56647253 3.6834831 4.8738465 0.9434228 -0.5940196 -3.5497522 -0.39275545 2.997939 1.1346438 4.0203705 0.52392113 -0.13047455 -3.8423138 0.41053632 3.5474715 -0.25124422 -3.9469604 -4.6080074 0.7943193 -3.331337 -5.0190067 4.494236 -1.1425604 0.18853942 -0.93075275 -4.385994 -2.6438403 -0.25032884 1.4529802 -1.4322612 -1.5758276 3.461789 2.3471322 3.1599932 0.78318286 1.9839871 -5.0080743 -1.2808387 0.9466148 -1.6522902 4.6173553 7.052188 -3.2583451 -0.036579967 2.971323 3.211804 -4.7815404 2.052235 5.7736907 -1.3278458 -1.7135531 -0.9857593 8.461469 -0.5882741 -2.2982066 -0.38183075 -0.46562466 3.804386 6.9753985 -7.323456 -1.6910639 1.8347769 0.024938941 0.75211453 0.6166103 -0.6985099 -6.3254457 1.5327 2.7547436 2.291727 5.478208 2.998124 3.5971303 -1.123472 -4.2822003 0.733731 -0.50085986 -2.9090583 0.6759374 -1.263828 8.093753 0.16309503 -1.3857162 1.0397283 -1.0064738 4.41209 2.5953815 -1.2200058 -2.6762023 0.9889252 8.548672 6.4389505 -3.6404872 -6.3502784 -0.17990777 -2.4573429 -6.890592 2.2075615 2.3186414 1.0399616 -1.5729512 -0.74170405 3.654954 2.266686 3.5473921 4.4625835 2.953626 -2.4037166 0.81377554 1.9233438 2.8590379 1.4363 -0.4120016 -2.4726143 -2.0308073 2.4934423 1.9177672 1.7428542 2.2343314 -0.6767459 0.61850905 0.44440046 3.9042735 1.185502 4.81333 -0.88892424 -0.49857008 1.9553876 1.5925364 2.030198 -4.0344915 -0.3961221 4.5870357 -1.6354631 -1.8014333 1.6690578 -0.95071113 3.3014233 -5.786216 -0.42392445 -2.8913913 3.7076018 -3.7778392 4.031579 1.015511 3.5456715 -2.3200526 0.37583184 2.44691 -3.3576274 0.80521667 -0.41445982 -3.413607 -2.7248354 -0.9258528 0.24888927 0.9031512 -0.06659889 4.642746 -1.1504914 -2.3472939 -1.2985623 -2.378368 1.2626711 4.708772 2.3926144 -1.5662441 4.6053176 -1.048368 -0.5975586 2.5542166 -1.7109047 0.10342376 3.084859 1.7605969 -3.6148984 -0.77834934 -1.430269 -0.9325247 1.3167287 3.9703016 -0.32918698 4.0537014 -4.549485 1.9181039 -0.90880495 -2.4698598 1.9766004 6.2024264 4.4570856 -1.5330317 -3.1941273 -0.8615445 -0.34133703 -1.7329143 0.30890527 1.6073456 2.1026096 6.553527 -1.2580487 -1.6069055 1.1190451 3.8313074 2.221178 4.431266 -2.4503858 5.527221 -6.585827 -2.4750793 -5.381317 -2.680864 0.19427918 4.9744177 2.1292586	L-mannaric acid is the L-enantiomer of mannaric acid. It is a conjugate acid of a L-mannarate(1-). It is an enantiomer of a D-mannaric acid.
5330949	1.4403244 6.957954 -4.0236073 -4.803754 -0.53905934 -3.825756 -7.5318527 2.8317597 -4.2617793 2.2481186 5.9239616 -7.277239 1.1943609 8.686299 -0.11627524 -1.0476688 4.827953 1.0375658 -6.7988524 5.681385 -7.106806 -0.41364217 -4.1526394 -6.533409 -2.3198738 -1.2291849 0.72931135 9.45657 -3.4605346 -4.0978937 0.49308717 -0.052432217 2.187282 6.1493974 2.9419289 3.2250853 3.005107 1.7366459 -1.1104797 0.9262387 -3.799156 2.0812898 4.2206078 -1.9745113 -3.1849425 -2.9256299 8.18467 -4.4010134 -2.300078 2.499609 7.1829157 0.7434825 1.6953063 2.1689153 -2.2068577 0.8288523 -0.5597103 -1.2697538 -4.287936 -0.7594863 0.44231847 -1.502254 -0.14680958 4.149951 -2.5676966 2.27463 0.73135597 2.2440245 -0.30701777 1.7513492 -0.47831166 4.299341 -1.7135701 -2.0184488 -0.9351817 -1.8405484 -3.3102288 7.4141717 8.345361 8.54675 -2.0528526 -5.219796 0.8003165 5.0915437 1.1721828 -4.7061934 1.7614342 -1.4641813 11.839066 -5.801314 -2.5287652 -6.2129893 -3.008174 3.174433 -2.0168052 5.2068706 -1.7170458 -1.3049895 -6.8289104 1.9427917 -1.0371741 -5.881183 -7.484242 -2.1212332 5.598968 0.10963561 -3.084915 -4.5456634 -3.32338 6.141513 -4.0342417 -5.073689 -2.183206 -1.2156827 7.585224 -5.0849395 2.7541478 1.3574744 3.2547696 6.6601224 0.116920725 -1.9077388 -6.639733 -1.7799027 8.53989 -6.877587 9.860289 6.254106 0.6335241 4.5972805 6.1285834 0.7522198 -11.623042 4.19456 8.975057 1.5292822 0.3566677 -1.5977774 4.2289567 6.2952538 -2.0732238 -2.3078513 1.0447595 5.3542542 6.219279 -4.347756 -4.56435 6.6180673 -6.313662 1.2835974 4.4958754 -3.02771 -9.293288 1.6979825 -0.24117437 -4.0127354 3.967972 1.4936099 1.4027998 -7.223501 -2.3668966 -1.305705 -9.453332 -3.3878045 -0.058662392 -7.400522 10.940711 3.1960127 -2.176031 -4.523413 -4.5529814 -2.5127606 6.7529488 -1.8986914 1.7662556 -3.6679761 0.9668694 2.550576 -4.8222914 2.122127 6.8167133 0.15901181 -3.2023807 0.3890064 5.769601 -1.22494 -3.3861842 3.1686766 -1.3660016 1.6746218 9.787354 -0.22833851 2.5698423 -4.9293737 -5.053441 -0.7082037 2.7770867 -1.0582373 0.0016792268 -0.09079512 3.6383574 -7.1354303 2.55011 4.061279 1.6211418 5.271507 2.2554178 -1.9791224 5.0477324 5.3283896 1.5875661 4.5658736 1.4689494 3.8289368 6.1255193 3.146869 -1.4964509 -0.22827274 -3.486166 0.33431506 5.8174763 -9.409313 -6.7901697 -4.286438 -6.114091 -1.0261583 4.554038 -4.8685603 -1.1312513 -0.9271339 -1.5155116 5.0698013 2.7506976 -2.8738358 -0.081337124 2.7820334 -0.7470822 1.9964194 3.3816512 -1.7612628 -0.096590966 -7.117099 -5.4293327 0.3690551 -3.008955 -2.7262244 4.386229 2.7085137 -4.6949 0.7521876 5.9767766 6.193518 5.597218 0.27414128 -7.027553 2.9157515 5.8095703 -4.99932 1.8599603 -5.371941 -2.9639864 -1.2468264 -7.000156 3.823748 -9.170317 -1.5895009 -1.728693 0.9827631 4.4890833 3.9877214 1.5363849 -1.9746633 -0.99082434 8.128259 11.2527685 -7.5437384 1.1409662 1.7749431 -3.4004762 -3.2479086 -10.559702 -7.5194173 -4.9393144 6.3183985 3.7234492 -5.3247733 -1.0545229 -1.3480281 5.275277 -1.3553267 2.3926718 -1.2969791 9.4613495 -4.1587796 0.48436996 -7.930561 1.309499 -0.2203708 -0.7386861 4.801558	PHA-533533 is a carboxamide resulting from the formal condensation of the primary amino group of 5-cyclopropyl-1H-pyrazol-3-amine with the carboxy group of (2S)-2-phenylpropanoic acid in which the phenyl ring is substituted at the para position by a 2-oxopyrrolidin-1-yl group. A CDK2 inhibitor with antineoplastic activity. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a member of pyrrolidin-2-ones, a member of pyrazoles, a member of cyclopropanes, a secondary carboxamide and a tertiary carboxamide.
257434	1.4889289 5.7103224 -2.3151894 -4.8602424 -1.0935363 -3.393719 -8.28846 3.542973 -4.721428 2.2440357 8.516902 -9.862085 0.6267632 14.483141 3.9910054 -2.891267 8.370623 2.2494352 -9.8207035 4.0274363 -3.9651494 -3.642042 -3.7888489 -7.8121786 -0.36482278 -0.1877759 -0.7854473 13.154357 -4.6130223 -4.1308928 1.1919559 0.4241751 1.4738716 5.2067285 2.8271236 3.7066107 2.1100705 2.781593 -0.765028 -3.511759 -2.8031867 0.59681106 5.212417 -8.312965 -0.5903957 -3.159835 8.245338 -7.0196505 1.7635981 3.7657142 7.122286 -0.7280352 3.791455 3.7923212 -3.702868 3.8860385 -5.054763 -4.2439256 -5.368812 -1.0064216 1.0595822 -4.563131 -4.791559 7.20673 0.95389503 -0.2215763 0.44916776 1.7378335 -0.95459586 4.4777575 -0.067162976 -2.092452 -2.73551 -0.1864328 -0.11096274 -3.1678493 -3.317668 13.656014 9.337888 9.1705 -0.37261593 -5.0524898 0.7710603 2.8529956 1.6227113 -3.592078 1.606503 -4.2192917 14.384355 -5.678171 -1.3646108 -6.6640954 -0.5486457 -1.3836869 0.5404295 6.4005 -1.1660404 1.9750482 -5.4323726 1.5170302 -1.2314698 -11.105761 -9.274658 -2.4510245 4.1470795 5.690687 -0.8815957 -6.9438367 0.38328445 3.5095804 -4.8365846 -1.9708753 -5.269316 -3.3157232 9.817549 -5.301376 2.0264738 -1.6316081 3.9563432 9.38817 2.7567358 0.74786246 -5.2066407 0.28226012 9.860955 -10.633642 8.043326 5.190613 -0.5828344 5.6002994 5.748511 0.047706857 -12.489459 3.9821177 11.669338 6.1811743 -1.0512688 -1.0673594 5.227068 8.251523 -5.0422606 -0.295786 -1.1101269 4.6976485 8.642736 -9.009164 -4.9031234 3.4566827 -6.7121944 2.0308576 6.3080225 -4.9501143 -14.174249 2.7058825 -3.4430041 -0.45045435 3.7180912 3.024961 3.1484804 -8.615208 -2.6835318 1.2295012 -5.684202 -5.942673 4.231188 -3.1663618 12.904312 7.3022547 -3.7678988 -4.0938697 -0.4192099 2.647483 5.9986415 -1.511783 0.20280683 -2.9190347 2.0392833 2.09813 -7.1453223 1.8518744 6.8820558 -0.2745546 -8.53317 -2.8438377 4.9199147 -1.7923306 -7.8429565 6.0018764 -1.4568154 3.1967587 6.9308133 -0.1800316 1.7400699 -2.0799425 -4.7908406 -2.8355348 3.330971 -3.1438556 0.038095623 0.7629939 4.3748317 -8.704612 1.9513767 4.2832956 0.49783543 3.2152896 1.6984609 -2.1713767 5.710479 4.4140415 -1.9385028 6.3798614 1.7321002 -1.2674867 6.4415183 0.013697945 -0.64398485 0.7594576 -1.0458155 -0.6559216 5.3828063 -10.897907 -7.36555 -3.9228706 -7.9855986 -2.5045152 7.360638 -4.246953 2.7940526 -2.6055005 1.8066647 7.134307 3.875557 -5.5500245 -0.4638358 1.3022887 -1.3376958 -0.18894339 0.7492526 -4.447386 -0.71299887 -5.953879 -7.485299 0.12860586 -3.1983306 -3.6357563 5.2441955 1.469081 -5.1122313 1.3364872 3.6316125 6.4434853 6.060332 -1.3523968 -4.3408246 1.1021532 5.304776 -6.1920543 0.34363884 -9.692493 -2.8908353 -3.3089137 -8.004848 5.737315 -7.0577645 -0.5203767 -2.0849202 -0.11671303 3.1414397 5.403538 3.3537278 -3.1481142 0.37584192 11.486334 11.620453 -5.655299 1.2658879 5.8583856 -0.84912056 -3.3717775 -13.063946 -8.178407 -7.9590898 7.5203648 4.7532988 -4.2327747 2.7287707 -1.604487 8.537257 0.72159815 2.206496 2.4963007 11.052714 -1.5078673 1.1772565 -7.7566223 2.8475423 -0.82011926 0.37574375 7.235269	2,2-dimethyl-3-(4-methoxyphenyl)-4-ethyl-8-(1-pyrrolidinylmethyl)-2H-1-benzopyran-7-ol is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of pyrrolidines, a monomethoxybenzene, a member of phenols and a member of chromenes.
25203718	6.082146 2.5189981 -1.3493637 -4.1452975 -5.863588 -1.0301454 -5.3703246 0.024737537 2.5909731 10.64382 11.684822 -9.2532 -1.7457818 13.359944 5.598658 -1.763746 15.299205 -2.920032 -10.889227 1.8776494 -2.5021746 -14.000343 -8.896108 0.36081478 -9.763257 2.8311212 -0.5988252 19.141779 -1.6942468 -9.849907 2.4491236 2.4777699 -2.5732942 6.3219676 13.059876 0.40622348 -1.3503368 6.4400053 -5.7153354 -1.4738656 -4.5170164 4.1104803 16.667845 -6.2460337 -4.540674 -1.1173974 1.3890038 -1.2233914 -1.6548198 5.218288 6.8155727 -8.883578 6.5788608 1.9196831 2.1021378 10.902108 -0.9015192 8.639647 -1.8501742 -2.5352242 10.985645 -9.160851 -2.961182 17.377682 -6.26344 -4.816084 3.4101174 3.5176337 2.707198 -4.062402 -6.8960986 0.38257313 -11.174371 -1.4114261 5.933201 -3.5044124 0.6596303 11.853708 5.0806665 3.805353 -4.0746646 -0.84611773 -1.9465227 10.125306 2.9702075 -5.4504666 3.8285367 -7.7626104 12.2353735 -3.7403288 4.979064 -1.5165114 -2.3856137 1.6969497 0.2396669 6.5022097 0.5852153 5.0235324 -6.1295767 -4.03258 1.2756763 -12.43709 -6.6761785 1.737552 5.0157256 8.3718405 -6.9964013 -11.239607 -2.8274927 10.398125 -9.9230585 7.278207 0.63801783 -3.0285132 6.8654385 -6.388592 -0.3209918 -2.7680447 6.3229647 13.0898285 5.056168 5.037542 0.028339565 -0.55657566 10.193235 -15.272584 10.5555315 3.355874 -3.6517684 10.9417515 1.625602 0.5230001 -11.340225 2.331898 10.270842 4.923016 3.1363416 4.502721 13.836022 10.139915 -8.939573 -0.099362195 1.0653305 5.3036532 1.549631 -12.495983 -8.85374 4.9092956 -7.61322 -0.62055254 -7.933271 -3.4970956 -10.106991 4.935748 7.5231113 -2.4372897 4.2863684 7.6428537 11.9399605 -6.4077764 -6.2812157 3.459391 -5.948179 -5.722705 -13.24402 2.1319444 9.154294 4.450708 -7.98775 -3.8976786 4.071336 9.838772 -1.6280618 1.8539948 -4.7911916 -4.398749 -1.0371273 9.185917 -3.917811 0.91329414 -5.553187 5.0726833 -9.887657 -1.3624083 8.2799635 1.263495 -9.22509 3.3326318 2.1705198 1.9370366 8.930382 7.7772317 4.2173376 -8.381662 7.328803 0.36755723 9.547281 -2.0944629 2.8363411 5.00378 3.7943091 3.1755805 6.423544 10.697249 2.9636948 4.5221815 7.907043 -2.2932038 3.4901733 5.7735243 -1.1788698 0.48797333 -7.5924115 -11.435753 4.385151 0.8520538 1.8890929 -2.5536714 2.1004295 3.6257236 7.4682965 -4.126602 -6.7223034 -0.679513 -0.30574203 -8.71709 -3.3999314 2.7309532 2.5412557 8.5613365 -1.6236293 1.2910303 3.746382 -6.8446937 3.2324164 3.964024 4.4585347 -1.7186909 -4.4070783 -14.346414 -5.6580057 2.596573 -6.1732497 1.9847717 -8.669253 -1.0531098 -1.3104318 7.9175224 -5.5190034 -4.883898 1.2254583 2.1811326 -2.6567743 1.2991179 0.5610681 9.15421 6.2855573 -4.78937 2.7528412 -1.5973899 -9.888434 0.12155822 -8.229937 0.3971271 -4.600963 -4.1880393 3.430288 0.17255798 6.1234183 -4.1044664 0.36869162 -2.7441278 -3.902021 13.558315 6.871941 -0.9457142 -3.3629808 5.349164 -1.7628571 -6.838154 -15.4614525 -0.8423044 -1.9954549 0.5612724 0.23867224 -5.9459476 -13.341652 1.2264684 13.423954 7.079049 8.288501 -0.667391 16.37048 5.955618 -6.096387 -15.424583 2.0455973 -2.24595 3.206444 7.835603	Baruol is a tetracyclic triterpenoid that is chrysene which has been fully hydrogenated except for a double bond between the 12 and 12a positions and which is substituted by methyl groups at positions 1, 1, 4b, 6a, 8 and 10a positions, and by a 4-methylpent-3-en-1-yl group at position 8 (the 2S,4aS,4bR,6aS,8R,10aR,10bS-diastereoisomer). It has been isolated from the root bark of the Panamanian tree Maytenus blepharodes. It has a role as a metabolite. It is a tetracyclic triterpenoid and a secondary alcohol.
44445519	-2.4107492 4.237787 -1.8580335 -3.020505 -0.8137738 -4.709564 -4.68716 2.6841571 -0.97589463 1.0064476 4.3010077 -5.665467 0.9791028 8.012548 3.808406 -2.008551 3.533496 3.0980642 -8.094497 2.5702431 -3.0835495 -3.6675274 0.23328492 -5.26391 1.2720624 -0.52996063 -1.1342596 6.351588 -2.4914813 -3.9459472 -1.3419666 -0.070411175 2.7739978 2.3286948 1.0353124 4.7185655 -0.09593873 1.1694903 0.104470015 -0.8751132 -1.0975591 0.15164976 1.5505722 -6.3292656 -0.1361571 -2.4876678 6.5142536 -2.4792736 0.4569011 3.9526954 5.7431483 -0.7464907 2.3146868 4.1703897 -2.975717 0.5485516 -4.5814166 -4.6343927 -2.8742175 -0.4933249 -3.2613978 0.32152408 -2.2295513 0.49460462 -2.3331304 1.0673765 0.20069166 2.7355385 -3.4138472 5.8082867 2.1260278 1.7521054 -0.14191827 -0.86670995 -1.172078 -3.5899353 -5.1592517 8.323567 7.8932066 8.256104 1.2244811 -3.160293 1.4053802 0.73786604 -0.73589516 0.06030421 1.6001158 -3.5949252 8.208807 -3.6126518 -0.838897 -4.989794 -1.5177157 -0.085883364 0.8350415 1.0450956 1.3033752 0.63385665 -4.7976832 0.77881896 -2.6256921 -4.4248357 -6.5908284 -1.9185321 5.712773 0.16849726 0.02144882 -3.0872953 1.5371149 -0.07266334 -2.747258 -3.8829193 -2.3382304 -2.0632675 6.165448 -3.0281682 1.9677358 -0.7832359 2.117703 6.1617274 3.2581053 -0.677713 -5.9937387 -0.83684087 7.58004 -4.8459506 5.1122355 4.0438547 -0.5675411 1.7276824 4.366625 0.5591907 -7.179754 -0.30571803 9.281635 5.112094 -1.2966205 -4.0459213 2.7663553 7.895564 -4.396071 -0.47076172 -2.4530604 3.7999084 7.7654376 -5.95124 -3.4266732 0.22877222 -6.023196 1.5236259 9.399715 -4.3934674 -12.943141 2.692136 -1.1614598 0.07015429 5.6772428 1.015029 -1.1651139 -7.2101507 -0.57017696 0.8314719 -4.3792133 -1.8348886 5.716776 -2.5453176 8.789822 2.5428858 -1.9449468 -3.4446125 -0.5105725 -0.2019428 5.215436 -2.651345 1.2107327 -3.1453767 4.31147 0.80680406 -3.0682142 2.8702714 4.9793115 -1.7804741 -6.6849513 -3.226377 2.5414076 -1.3963612 -5.9713597 5.2607594 -1.5677216 -0.84913117 3.9211712 0.3541468 0.89159113 -0.72525203 -6.739973 -2.857153 3.205721 -2.2769027 -1.5337963 -0.33692914 1.4808692 -9.193096 2.0147514 2.9652276 0.54055756 2.239158 -0.60530245 -4.3039346 5.4857297 0.8253268 -0.029626533 9.15367 2.0701563 2.1111226 3.874888 -0.11881912 -1.3525012 3.961653 0.52962846 -3.2338312 1.3268784 -6.867069 -3.9295526 -1.1136926 -5.900038 -0.61799073 6.8245726 -2.9394372 2.4919796 -6.0407925 2.6382227 7.664489 3.6632526 -2.9669237 -2.243036 -0.92206836 -1.7919483 0.26768443 2.2743068 -1.677124 -1.3876998 -8.023048 -6.0116067 0.5230853 1.0894706 -4.0891204 4.309378 -0.7287587 -2.8496103 1.0032719 3.0941372 5.195542 3.6829047 -1.7366669 -1.8390607 -1.6912361 3.3756776 -4.5726166 1.3460003 -6.340819 -0.49911457 -5.723358 -6.0214524 3.622977 -5.0314393 -1.334393 1.5507362 1.817204 0.12527391 2.9166374 1.9978207 -0.8425185 0.2538174 9.564154 8.998033 -1.2078495 3.6809497 3.2395692 1.1086285 -1.8165097 -7.8958383 -7.0977783 -4.5741477 6.503409 5.316405 -4.708511 1.8519713 -0.15550819 6.652389 1.6898847 -0.38331437 1.6296742 6.0528584 -1.8729348 2.27205 -4.7457743 3.723104 -0.21376777 1.3876878 6.1019635	3-hydroxy-2-hydroxymethyl-9,10-anthraquinone is a monohydroxyanthraquinone that is 9,10-anthraquinone substituted by a hydroxy group at position 2 and a hydroxymethyl group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is a primary alcohol and a monohydroxyanthraquinone.
71448906	7.9594584 25.015127 5.0825176 -10.077722 6.431948 -26.980167 -6.5444937 15.829832 -1.4150282 17.735128 22.780167 -18.063118 1.9307485 9.5112915 6.8865776 -10.392282 10.266942 4.4727592 -40.19094 15.138396 -19.675875 -17.676647 -17.828104 -22.557344 -19.429405 11.757793 5.004399 24.990118 -10.313877 -17.284294 0.53393024 -3.9022331 1.2663149 18.597303 27.93314 12.471969 2.6594138 26.23712 -0.12173268 7.11321 -11.1001215 -6.5053577 -6.543758 -8.92199 -25.296913 1.4282162 6.5016246 1.9999154 -4.077939 13.496176 25.726816 3.6800942 17.257097 15.271752 20.220491 -9.971896 1.2954562 -0.24174793 -7.602627 -16.115248 4.2743034 -19.271334 10.381765 25.586544 -1.5198662 -0.6141195 6.3055515 1.5200868 8.609529 -2.8019145 2.9207659 5.391477 -22.87014 11.177037 -0.9219446 5.1766815 -18.903717 15.246811 8.258645 7.3148355 -11.170856 -8.364017 1.132808 16.649885 3.5446548 -2.4544547 11.8426695 5.9202332 24.104462 -16.966986 -2.315375 1.4966872 14.059741 1.2959301 -7.284711 -1.8320843 13.822123 -1.6238521 8.27327 7.4297724 13.453926 10.489 -15.57113 -1.8066273 -7.2835283 2.503114 1.9339936 1.1698422 11.238296 27.443975 -20.866335 -1.6226447 -19.657356 -6.1789417 12.919719 -1.4570526 -8.088365 7.2206674 17.729202 20.165222 27.166618 -0.18184265 -23.745378 0.46512902 17.86091 -35.07617 34.43298 24.24483 -6.726741 28.07872 20.55326 -5.686189 -20.362888 20.977488 32.368267 -3.0163822 11.464594 1.01856 34.907837 18.611614 -4.4372706 -4.9537473 7.0738354 19.641855 33.57545 -33.525814 -10.330547 33.600792 -30.25003 3.2397304 16.13364 -1.370639 -30.345695 6.267033 -10.747066 7.590504 20.115427 27.457169 34.55526 -14.035594 -21.351055 5.073013 -24.22126 -13.463741 15.895733 -9.065773 31.17726 19.754986 -17.65273 2.3333113 7.459651 16.875679 11.5471525 -3.9873724 1.1071594 -5.000817 33.130203 11.008996 -8.676767 -8.510739 1.6461601 -0.2750413 -9.334271 -1.9111145 21.275635 3.8757539 -4.395712 -5.607643 6.3059206 4.12954 16.309715 19.495169 3.2125065 -6.0932903 -3.0153012 11.611217 6.2125945 0.34905764 2.2128947 0.34288794 -8.794907 -9.257383 14.193574 15.601632 5.5764103 -2.0005007 2.8172326 -7.090822 13.184815 10.744698 1.106755 6.5294776 6.5076985 -4.2781067 3.6799567 9.565643 -6.0585847 3.8964221 17.433954 -4.9659743 -6.724302 -1.8251805 -12.535061 10.892267 -29.136042 -6.3518605 -11.950634 0.17124805 -2.5934048 2.8973503 2.731173 13.242139 -8.506171 -9.290108 0.7777635 2.5947843 25.651999 -5.3469787 -8.998645 -8.50296 3.64024 -1.7151332 0.4216861 -6.937958 11.591862 1.9603242 0.6429777 -9.424886 -6.808887 8.308622 20.315538 8.513617 4.0802884 2.3778918 0.8485607 4.1154747 11.085791 -23.131289 -12.901612 -7.4620795 -0.38541985 -12.907584 -7.6572337 -5.808902 8.645869 -3.1984224 12.909895 -1.5166254 15.323147 -8.378387 -4.9001155 3.5764573 12.414076 -0.8745768 19.431635 16.23992 -4.961968 -12.4314995 6.8532395 -2.0098145 -3.5622272 -2.358712 -10.492181 1.6843308 17.910364 -3.750147 1.0041004 -9.509103 14.3202915 0.91494936 17.444624 -2.9512799 18.33838 -5.8904977 6.1389995 -18.338482 0.8878327 8.860246 7.5173836 8.897898	(11Z,14Z,17Z)-icosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z)-icosatrienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-icosa-11,14,17-trienoic acid. It is a conjugate acid of an (11Z,14Z,17Z)-icosatrienoyl-CoA(4-).
11419598	-4.1965294 5.628743 -4.695103 -5.766041 1.3722147 -8.365091 -6.962482 4.185451 -4.2703705 4.9316907 13.046385 -9.0318985 1.8828193 8.575803 7.0419526 -5.075527 3.4934957 -1.7128812 -16.093704 8.579772 -6.9663634 -5.531517 0.48966727 -7.6613064 -3.0135257 -1.6843338 2.12076 8.686222 -3.4792616 -8.209663 1.5403066 -0.6058092 0.6081221 11.942463 4.1650324 9.525827 1.2313054 6.927417 3.219464 -0.81735986 -1.4086757 3.927594 -2.0474036 -4.7310066 -2.210175 -4.1324215 9.597008 -7.8915734 -1.456151 8.968845 9.280887 -0.14476806 7.6935716 5.0550356 3.098208 2.3626778 -3.1396568 -1.0211979 -6.931184 -2.600813 0.7181819 0.5958019 1.1520054 4.936049 -7.29392 2.0884411 3.563235 2.1957564 0.8573167 2.3652556 2.210496 0.82415897 -8.735747 2.1497695 -6.5043874 1.3296235 -10.074752 6.6812186 10.352352 12.717067 -2.9465034 -6.118804 -0.8734159 3.9507313 1.8889252 -1.8658607 -4.920492 0.0791367 9.471608 -2.1132202 -5.7594204 -3.8500242 -2.208173 5.7526493 1.6477984 1.7084749 5.8912716 -2.484383 -2.4850998 1.942316 -2.022708 -5.642261 -7.1067657 -1.4578283 1.2781503 0.24425375 -1.9902087 -8.921059 0.6547942 5.2538614 -12.54236 -3.7080176 -8.686375 -4.530042 5.4759455 -2.4235783 4.333785 8.096899 -1.5337894 9.323787 7.485536 -4.456443 -3.9987068 -4.3811636 11.252206 -8.846176 16.106262 4.7531595 -4.1100173 5.718867 9.136663 -0.65291417 -12.989557 9.751778 7.681435 1.6028895 -1.0612726 -6.7054925 7.44918 8.726886 -4.6167493 -4.760182 -4.3017654 3.0006056 10.299271 -8.977676 -4.551817 5.5017843 -9.553342 0.10303031 9.439493 -4.8551702 -10.523882 3.2358036 -0.68587375 -2.4107988 5.4683857 -1.8998517 4.6006994 -9.683904 -6.024092 -1.5766561 -10.170035 0.15636462 8.591003 -7.115908 12.040548 9.737098 -7.074417 -3.5267267 3.1491334 0.1742394 8.263111 0.43740654 4.2675714 -4.357232 8.371893 5.6902657 -6.3853016 -2.0459032 6.9407015 0.94958586 -3.2981653 1.3707368 5.072174 -0.1533909 -7.607325 5.7608542 -1.2754605 -0.17345329 9.548493 -1.3393668 2.651764 -1.1308115 -2.3482661 -4.143805 3.150301 -2.5212517 1.0313984 -1.0263729 0.6721343 -10.55736 4.5196004 5.913241 -1.2181003 3.6644402 0.14958844 2.448318 8.071817 6.1919904 -4.595886 8.222233 4.7377005 3.934366 7.0853395 4.833939 -2.3702574 5.384119 -2.6195726 -0.49727204 1.6290722 -8.19387 -11.413525 0.21636057 -6.620658 0.32124394 8.329129 -2.952514 2.0204182 -1.3689611 -0.31593928 12.435808 -2.799365 -5.4195786 -0.98670256 5.347349 -1.1106935 -1.6165243 0.038722187 -0.06811103 2.3801775 -2.8589265 -1.2862346 -2.7833853 -2.9604967 0.17781317 6.3744583 -0.27896133 -4.6858587 2.7879283 2.4661088 5.2854166 10.058664 1.3240479 -8.552555 -0.3276643 4.9270554 -4.652388 4.6191525 -5.2322927 -0.40607083 -4.157482 -4.841614 4.0944433 -5.6950774 0.6386801 -0.6123226 5.291947 3.3225422 6.2503066 1.731935 -3.8575728 4.754623 10.317429 12.312797 -9.794209 3.8158834 4.9831014 5.602181 -0.7190158 -12.902989 -6.041704 -4.861227 10.1027 8.085624 -3.4878078 8.639376 -2.2729201 5.4794607 -2.916325 6.1161833 -3.827943 7.974782 -5.4774504 -0.18971336 -7.2075033 -0.29572564 5.1236973 3.111716 4.3972874	Foramsulfuron is a member of the class of benzamides that is N,N-dimethylbenzamide substituted by a formylamino group at position 4 and a [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl group at position 2. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a sulfonamide, a member of pyrimidines, an aromatic ether, a member of ureas and a member of benzamides.
46878542	-2.2272112 7.977863 -1.8141128 -4.633662 -1.4657433 -11.353611 -10.975409 6.873283 -0.7094533 2.3799074 9.436622 -10.28894 -2.0956938 10.003926 6.2817454 -5.76589 4.9809775 0.82348245 -17.255161 7.365809 -8.020034 -7.014404 -2.037857 -10.429396 0.26800138 -0.64518625 -1.4700675 9.6132765 -5.6694264 -8.483921 -1.2443817 -4.2449446 4.2473965 5.903105 2.3462973 8.366745 2.5094774 6.316903 1.5264252 1.8619457 -4.3032427 3.8017778 -1.4956046 -8.331619 0.22668311 -2.0206332 9.923262 -4.4541264 -1.3642766 7.41946 13.465866 0.6750857 5.152115 7.112388 0.7689601 -0.7320681 -4.5371313 -7.5657806 -6.057277 -1.1835427 -1.0576537 -5.261033 -2.2190504 3.5913637 -2.1920645 2.3910444 3.5888793 1.6902049 1.4603637 5.9252534 4.357968 0.52783823 -3.7118359 1.353192 -6.4030876 -3.2866929 -10.043926 11.621248 9.29211 12.164398 -0.8040622 -8.026236 2.9565682 1.7190233 1.3677883 -3.2729323 -0.23169222 1.8815615 12.177459 -3.8727114 -2.8252783 -7.6265326 -0.7030981 0.5779783 1.6361302 1.0680275 2.0631618 -1.9554502 -6.039673 0.42902297 -2.3121557 -7.7432933 -9.302794 -4.588892 4.0411444 1.0529667 0.5397609 -6.4715133 2.0109963 0.7338265 -4.1879015 -3.0350542 -7.1883082 -0.3257963 10.813576 -3.7988963 0.81648266 0.5371789 5.029699 9.392896 7.241213 -1.3733581 -8.528005 -5.5406394 10.289025 -10.755689 10.320954 10.718067 -4.7009883 2.5439067 8.124486 2.6172416 -10.734786 6.885065 14.164976 6.209502 -2.9566276 -5.603152 6.192573 10.006536 -3.7053075 -6.159903 -2.3605487 9.329418 17.133423 -10.053962 0.519156 4.5760336 -7.0944705 -0.72043836 11.547026 -4.086972 -16.885042 1.6740971 -3.608064 1.5834144 8.733769 2.4943383 3.8833084 -9.695621 -7.0488515 0.22910637 -4.6221113 -5.5378194 14.632649 -7.3769846 15.581381 6.81501 -7.6569147 -2.8663073 1.6146914 2.7090719 9.655033 -3.8263404 2.4694533 -1.2208217 9.803704 3.672035 -5.893926 -0.5732822 8.18865 -2.1522334 -11.950596 -1.9194899 3.4338117 -0.4353916 -8.782786 6.579261 1.5414617 2.8186655 8.192559 -0.73340225 -0.2408716 0.9944172 -8.766837 -2.2518787 4.154531 0.13618389 -2.6713855 -2.788805 -3.8302917 -10.325328 -0.08841328 8.202758 -0.79425716 -0.5084642 1.2619286 -4.271638 6.4857535 4.8930326 -3.753234 6.3530154 2.161747 0.7473347 6.4906015 2.9849021 -3.9835074 4.99642 0.6028996 -4.836906 2.2330914 -8.619971 -10.136978 -2.8701007 -12.607741 -1.7913764 10.060674 -1.8710331 0.60786796 -4.83832 3.8045657 14.600748 1.5841659 -4.489085 -3.2663755 -2.1216533 1.4549403 1.0762241 -2.4010677 -2.8797164 3.1285896 -8.554916 -7.0679793 -2.3493485 4.324547 -4.642023 6.1640434 1.9016321 -6.681933 3.5738933 5.5622163 7.9029255 7.021374 -1.4928691 -7.386846 -0.9692316 7.04756 -9.273572 2.1662874 -10.897697 1.4970944 -7.06569 -4.34793 4.7824078 -8.201975 -1.1929508 -4.05355 0.3518035 2.965876 4.749133 6.081017 -3.0712497 2.2398212 13.195379 16.595285 -0.23685706 4.8440313 3.6172829 0.7982932 -1.4066331 -11.045866 -8.648574 -6.1707444 7.7574153 9.049908 -4.2881866 4.7332716 -0.1326487 10.251023 1.1743683 4.941065 1.4088058 12.343703 -5.370112 4.9374995 -6.490004 0.8035982 -1.3368504 3.7530255 8.299886	Cromoglycate(1-) is the monocarboxylate anion of cromoglycic acid. It is a conjugate base of a cromoglycic acid. It is a conjugate acid of a cromoglycate(2-).
145704775	5.6550803 8.189218 -2.894246 -2.454499 -3.009075 -2.2044759 -9.503012 -1.2829645 -2.315111 3.494481 6.05109 -4.0297375 3.5318308 9.094525 2.6138735 0.28673998 7.1790504 2.0094252 -3.56209 5.7450123 -2.4498026 -0.8704427 -4.0697937 -5.185935 -3.6474507 -1.5509615 -1.9311409 9.639662 -3.5540314 -4.803754 -0.7528007 -2.325004 -0.018937752 5.8170066 2.805194 1.0809072 0.9677256 4.3829093 0.061418988 -0.15704551 -3.973894 3.099701 7.722533 -3.692762 0.010836184 -5.756601 4.690765 -4.7671366 -2.2521992 -0.08775118 7.7514744 -4.231438 2.658716 2.6284041 -1.259193 2.0649195 -1.6618922 -1.121273 -3.4692798 0.17454861 2.4697514 -2.8194737 -4.9755206 9.880558 0.36293295 0.504516 -2.3093584 1.0719149 0.35868707 1.6911967 -2.291214 3.13756 -2.2614355 -1.6909549 1.8486354 -2.6884596 -4.927631 9.73296 7.591673 8.582109 1.8053961 -3.7218702 1.4694796 6.115195 -0.5363906 -3.7757301 1.4634445 -4.125862 12.205441 -3.621891 -0.65715796 -1.7158766 -1.5041869 3.0860667 -2.3465276 5.109608 0.057169996 -0.38833475 -4.6557317 -0.71952724 -0.8803242 -7.661391 -7.0344057 -1.4514401 2.9446266 2.9363928 0.43812194 -10.788157 -2.0016773 5.722546 -1.6726232 -0.979768 -2.909697 -0.4310202 6.3641844 -1.136924 1.1122795 -0.9819271 3.1239526 3.8909428 1.9016213 -1.1947491 -5.6741624 -2.2028422 9.997041 -10.524199 7.8817697 1.5055553 3.6043398 6.8801517 4.142334 -2.163573 -9.847131 3.7958794 7.8654466 4.5295196 1.0766188 -0.56535536 3.8374088 7.248568 -4.224253 0.7238196 -0.2531873 0.500881 4.4933047 -5.071325 -4.100459 4.8453574 -3.7720804 3.882109 2.327719 -1.5102224 -9.972708 0.7294517 0.5741748 -0.5943045 2.9334373 3.4821076 3.3329504 -5.448951 -3.1883018 0.58442134 -7.42263 -1.9680133 -1.1321921 -2.7698247 9.660657 4.218981 -6.83577 -2.4219944 0.31292942 1.0684904 4.6438947 1.3147298 0.94157 -0.57408035 1.4108894 5.0882535 -3.1685534 3.603413 2.0682895 1.9192295 -5.851266 -3.6026313 4.3068495 -3.3876157 -8.413804 6.0857096 -1.3587334 2.517042 8.383581 3.019334 2.3690667 -3.3079019 -3.292418 -1.4745252 7.0164704 -1.6794779 1.5773171 1.8731104 2.4899116 -6.558597 4.5446463 6.932741 3.1824558 3.225753 3.7157993 -1.4027467 4.195991 8.018055 -1.0237432 3.6303365 1.097498 -1.6783972 4.637535 0.8784963 -2.7266855 -1.1741924 1.1842108 0.5987661 7.6009297 -8.427911 -3.3247378 -2.6963289 -7.3573194 -6.1112185 4.8846335 -3.1969166 2.7289436 -2.001506 4.5783367 6.896793 4.9345436 -4.780409 1.8763311 4.2418714 -0.10459689 1.7690775 0.1743701 -1.7105047 -0.2768677 -6.1029553 -5.1222606 1.4820218 -6.248912 -4.4852242 4.8329086 3.911761 -3.2421026 -0.77353334 3.2339442 5.7823186 3.2529025 -3.919717 -0.8262286 4.2080073 4.2669606 -5.573147 1.2372704 -5.919259 -3.7336185 -0.14243814 -7.4007463 -0.04883209 -6.591374 -3.2400293 -2.5633395 -1.0868915 3.6973958 2.802181 1.2070091 -1.9260769 1.909872 10.957541 6.2511115 -7.737967 0.987645 3.4493163 -3.0630977 -4.713534 -10.787925 -6.3821616 -8.322637 4.112436 3.9887915 -4.394203 0.95937926 -1.2993357 2.7699978 -2.4929104 2.2890217 2.6492798 10.360962 0.25932854 3.2416334 -6.940838 3.0810068 -3.0964954 -0.86619437 7.489687	Angryline(1+) is a methyl ester resulting from the formal condensation of the carboxy group of (5S,12bR,12cS)-7-carboxy-1-ethyl-3,6,8,12c-tetrahydro-4H-5,12b-ethanoindolo[3,2-a]quinolizin-5-ium with methanol. It is an alkaloid ester, a methyl ester, a monoterpenoid indole alkaloid, an organic heteropentacyclic compound and a quaternary ammonium ion.
11050836	3.6345696 20.41557 1.305793 0.9934832 6.8884645 -27.782349 -0.11802137 13.148742 14.369698 8.123619 9.536403 -15.102709 -8.530306 16.847054 6.1109667 -4.763455 7.011109 -2.8680997 -34.030262 17.073565 -13.950836 -15.773232 -22.845316 -5.092849 -15.567882 3.5451524 -2.9824657 10.629741 -1.2574964 -11.006743 1.4607117 3.8886619 5.922588 8.012284 22.153015 0.53912693 3.3824775 12.466496 2.047832 -6.864556 -14.185167 6.9763846 -5.6895604 -5.1635723 -14.147544 2.3850367 6.251191 0.921563 -0.8072878 8.926072 17.251427 -5.481208 10.636259 8.015046 18.843136 -4.3799934 -5.4060283 -0.90198123 -11.749659 -9.630186 6.0641375 -9.476192 9.24554 11.966565 -7.68106 1.2747761 2.7980175 2.6126893 5.392736 -0.8463804 2.1718843 6.331363 -18.096407 8.6818 1.2548157 0.5872346 -17.865793 13.106145 1.6254569 4.637828 -4.3428955 -9.28769 -2.0410845 4.5104065 -1.9281297 -1.0961177 17.798058 5.040233 11.554451 -9.729138 -3.9584327 -4.2485805 6.30242 -1.440279 -6.555891 -1.5605404 15.183817 -2.3410783 5.757945 -2.403393 9.978234 6.6764913 -18.002512 -0.5599028 5.6034636 -2.1741803 6.051449 0.30305815 6.029304 15.940789 -12.753437 -0.70850146 -1.7037251 -1.9641986 18.5255 -5.7735715 -3.6632214 -0.7149253 15.319787 9.562112 16.185684 -0.0038315915 -28.044775 1.4415791 9.224521 -19.99291 26.501478 13.649188 -6.44734 17.174757 5.273613 5.697263 -17.370352 18.808283 31.916185 2.3366497 15.3138685 -0.5383197 21.433191 18.030039 0.112666965 -2.0912576 5.095496 10.064661 26.717466 -12.470381 -7.175725 26.743103 -20.646526 4.8465085 18.61375 2.4913673 -24.900251 0.49014166 -4.156303 9.408566 22.844994 18.595774 20.578072 -8.887889 -12.486384 -0.3677557 -23.820993 -3.041326 5.738739 -12.024706 36.14947 6.802813 -11.928224 -4.9576616 9.799417 8.745003 15.9697 -8.442226 -0.99104476 -2.99986 17.779736 5.75931 7.1765003 5.7643447 -7.6753864 0.79522896 -6.4756846 -5.070607 11.5018015 -3.3920999 4.8878703 -9.232281 -0.7073256 -8.184606 13.81679 6.6016164 5.042655 -0.8010251 -4.24848 10.333637 2.246266 -6.2825484 -6.31033 -0.28238508 -4.944943 -8.086052 11.452707 15.11431 8.602597 5.5610013 -0.3935461 -5.5331893 8.233349 14.2903185 6.0339217 2.0372918 -6.2851915 5.095031 -4.061298 11.1280775 0.21421981 8.630574 10.588968 -4.992423 -7.094515 -15.286834 -4.0216823 6.585999 -6.5835295 -14.245648 -9.923334 -2.179237 5.2752857 -3.869603 -0.2635075 8.286121 -0.48197868 3.2219837 -5.9263716 -1.3713279 15.680267 -2.8858073 -8.466234 -7.7913656 0.19038826 -5.898735 -6.2286787 -2.6193116 12.506814 -1.0843723 -0.62116516 -8.822237 -0.9305852 -5.035379 8.662332 7.851345 3.649335 2.872564 4.260705 13.044569 -3.5595524 -21.97143 -8.817719 0.60721517 -7.266256 -5.095203 -0.58384573 1.5335681 4.531045 -6.4509587 7.813686 1.8285221 2.6620865 -2.4113019 1.1891433 7.1100407 9.184246 -10.277534 21.84421 12.849381 0.4986796 -15.472479 0.7246082 6.32996 8.834754 -10.852913 -6.8817153 -1.6437322 8.114883 -15.830303 -2.3062167 -9.876376 7.913662 -2.9588943 4.4642143 -8.366308 14.799451 -6.947508 3.9478889 -11.26869 -8.043368 3.614619 6.301292 7.8872175	1-(5-phospho-beta-D-ribosyl)-ATP is a 1-(5-phospho-D-ribosyl)-ATP in which the 5-phospho-D-ribosyl residue has beta-configuration at the anomeric centre. It is a conjugate acid of a 1-(5-phospho-beta-D-ribosyl)-ATP(6-).
10253857	5.7830124 7.4131565 -2.3407886 -5.237289 -3.9799721 -9.293445 -4.299925 2.653348 1.6362262 9.329027 5.7640853 -8.437611 -1.8404016 8.082289 0.78197753 -0.7024386 11.58248 -2.692592 -13.410152 7.828151 -8.771949 -12.570815 -8.64409 -5.0556307 -9.467327 4.418384 4.9036193 15.965675 -2.1100926 -9.374203 0.39097047 0.5059021 -0.47228998 10.129936 12.447589 1.8016393 -2.066762 8.053878 -5.7648516 3.592573 -7.7573366 0.93981594 9.481073 -1.0212941 -6.5478244 -2.5503376 2.8627899 -0.09698981 -2.361847 8.501656 7.189649 -3.3127007 7.612209 0.21070407 5.2860923 5.494795 1.0923866 5.986137 -1.5649536 -2.3939636 6.6336126 -8.218466 -0.76836324 12.53415 -5.3382444 -2.9023058 4.489505 7.22972 2.5802395 -4.911538 -4.189533 5.7246594 -8.808099 1.3634803 3.2722118 -6.428708 -6.3557973 8.434302 4.0656176 5.2060895 -5.9389052 -4.499818 -2.5262377 9.84852 3.4287124 -8.567086 4.557522 -2.871808 13.328242 -6.684428 4.4004426 -0.26975173 -2.4201467 4.044571 -3.6137955 4.7195783 0.21518767 0.593092 -4.6002355 -3.2724178 2.400542 -6.969058 -11.279209 -0.80066586 7.661778 4.4049177 -9.77422 -6.525494 -6.341411 10.51349 -11.402154 1.6465535 4.581591 -0.7381017 7.8605247 -7.740581 -0.37129235 1.9200568 6.4239707 9.688853 5.732907 2.5322354 -6.4014835 -2.8859165 7.588328 -13.055615 13.228297 7.171923 -7.2102103 9.251737 6.692725 2.9711797 -10.254319 4.3454857 11.556929 0.69154686 6.156918 3.9929783 12.6581 8.701148 -6.0774426 -0.06845803 1.5223378 6.993261 4.887647 -6.3661876 -7.9643826 8.040995 -7.7831616 0.6650713 -0.13528956 -2.5618458 -9.419575 2.5770261 3.0608447 -2.9315906 10.775134 6.2427626 9.969961 -4.9737067 -13.209828 1.7918634 -8.21615 -5.824178 -10.0392 -5.268337 13.724217 4.769333 -9.434298 -3.05506 -1.8689278 5.9168067 2.8854043 2.6210794 -3.2748876 -3.6047835 4.723954 12.874175 -4.8931065 -0.14084068 -0.31407195 4.2556205 -9.125319 2.536103 6.7490997 1.4651457 -2.120851 -1.6693434 4.5874004 5.8996572 9.362826 9.514248 4.7524986 -6.938491 1.1701583 4.3699126 7.8635826 3.1672878 3.3331068 3.8542378 1.9222074 0.4155313 6.755742 9.322519 4.3876114 3.6064603 4.3410106 0.12139386 3.6107128 7.418604 2.0427685 -0.6252233 -5.497686 -7.041282 2.3457847 4.272007 -1.6924472 -4.6872168 0.18607369 -1.356581 3.261134 -4.4496384 -4.944252 3.4015386 -3.0089352 -7.5615797 -6.2456746 2.97306 -2.9900007 5.836118 1.5803055 -0.5655782 0.61365926 -0.8650136 1.5555758 4.3365936 7.2309146 0.7246508 -2.2693675 -8.063772 -5.347856 -2.0336835 -5.347469 2.0638251 -2.8836 -2.274621 -1.4974726 3.2337205 -3.7028275 -6.0742197 7.543077 1.8082485 -4.481433 4.095186 -0.33751673 7.0750585 9.241275 -6.095685 -0.9529829 2.256944 -4.953144 -2.6347516 -4.367387 0.9558835 -4.5619564 -3.223313 3.3240871 -2.2087414 7.448501 -2.835093 -2.8136253 -1.5949203 -0.80819553 7.062576 11.045434 0.5595366 -2.1229029 -3.5473347 -2.8006024 -7.077549 -10.558552 -2.7109532 2.439772 0.7286945 3.308833 -9.103446 -11.23025 -2.197248 12.428564 3.009692 5.412017 -4.5569654 16.04282 0.15246858 -4.764063 -15.299481 3.572073 -2.7454965 5.2122145 7.007388	7-oxoglycodeoxycholic acid is a bile acid glycine conjugate that is glycodeoxycholic acid carrying an additional oxo substituent at position 7. It is a bile acid glycine conjugate, a 3alpha-hydroxy steroid, a 7-oxo steroid and a 12alpha-hydroxy steroid. It derives from a glycodeoxycholic acid. It is a conjugate acid of a 7-oxoglycodeoxycholate.
137553752	1.6298028 7.9073043 0.76343995 -10.01376 -2.338467 -13.835854 -1.3847315 5.870881 1.6639316 8.296204 5.7526374 -12.258453 -0.37221938 7.5938206 3.7933357 -8.272795 3.8481052 -2.9944496 -22.090057 2.1012988 -7.6848307 -12.2879505 -10.276686 -12.80816 -10.542298 2.03847 3.1855812 19.236307 -5.9563794 -9.6908245 -0.21980159 -2.346477 0.89104867 8.981705 19.69574 5.664819 -3.4202955 10.5868635 -2.4410203 1.8821257 -2.062961 -4.058049 -1.9666715 -7.2637796 -13.033381 2.9309392 0.8272231 4.93971 -0.96056753 14.11653 11.939505 -4.0189047 11.721535 7.543528 12.230896 -5.171877 -2.1863427 0.4912077 -3.8404188 -8.201255 4.007292 -13.207361 4.20364 15.579878 -4.030908 3.9155126 5.521248 -0.7464051 6.2369127 -4.9262643 3.4535553 7.497407 -16.04238 4.7177835 -3.5589418 -1.2609673 -13.770439 10.140875 3.08222 0.1754641 -9.857227 -2.40593 -4.8220778 5.503868 3.3532856 -2.0363462 8.990069 1.2874804 14.803077 -4.9397326 -2.0488641 3.414885 7.6809797 0.010717809 -2.1542294 0.026355281 8.620192 2.465898 3.8225281 0.65976954 8.18497 2.763856 -12.53357 -4.1185784 -2.4289205 5.554459 -1.5939515 0.062397152 5.5117517 9.589589 -9.653101 2.4925659 -10.002329 -1.7213194 5.182903 -6.3141336 -5.341483 4.827654 10.579503 15.711275 15.367139 4.310184 -4.1552052 3.5111215 3.0474467 -24.541353 17.596622 15.653777 -7.0992413 11.331777 10.860438 -2.5703948 -14.480195 12.259495 17.463766 -0.94568425 3.7688043 2.8586721 25.512972 11.325013 -11.152356 0.36988932 -0.21779573 8.877865 17.428991 -25.188847 -6.131211 13.562328 -18.866018 3.063614 1.0912902 0.5009616 -20.0359 7.5381174 2.415604 0.73846734 13.311593 17.213543 23.254698 -6.901806 -19.658524 4.9150724 -8.390853 -10.800814 6.1865945 -3.153924 16.220512 12.543164 -12.15945 2.9348247 7.618047 17.484005 1.5528032 1.5023277 -7.4127865 -5.2851467 18.584227 14.356382 -8.526474 -11.615117 -2.9672682 2.3465102 -10.47744 -0.24902841 9.51475 2.5539577 -1.3500193 -1.0988171 3.0313432 5.661828 4.7338095 18.012 2.381905 -2.2777243 -0.19808005 3.651982 6.1161222 3.032181 2.1653082 4.7114263 -3.589851 -0.13695966 8.327377 13.083231 2.5817626 -3.1811643 1.2810159 -2.2534943 4.520714 6.552977 -3.9930649 -0.5967814 -5.2753296 -10.065084 -1.8488077 1.5132428 -0.309059 1.3898004 12.263715 -4.72599 -3.6767907 4.9785323 -7.219224 7.9304442 -17.120337 -0.9862847 -8.692476 3.0830655 -0.50623316 6.1053896 2.025022 4.7481484 -4.50157 -5.4706078 4.365639 0.3650195 12.682914 -5.1001353 -9.098556 -8.454352 -4.1175637 2.9010634 1.1952224 -5.467493 5.7933335 4.9619966 -0.5828731 -3.7474887 -4.641198 5.8095164 5.903727 0.7758197 -0.87551117 4.5184093 4.410979 1.7032467 5.0732174 -12.682013 -6.7690744 0.252703 -3.1883042 -10.230351 -2.1311593 -0.22524786 6.3388977 4.464193 7.2388177 3.1055543 8.771521 -4.159997 -3.9101837 -3.0139415 4.3775864 0.5981163 11.168811 14.622334 0.4648795 -4.189625 7.193369 1.5157064 -7.624386 4.473284 -6.843963 -1.5577862 13.021744 -4.72967 -4.5419707 -5.0921655 14.266413 7.8127737 10.797612 2.7450044 13.515076 -2.6070797 1.420181 -14.623741 -0.5768985 3.2873042 5.7895327 5.9474697	Archaeal dolichyl alpha-D-glucosyl phosphate(1-) is an organophosphate oxoanion that is the conjugate base of archaeal dolichyl alpha-D-glucosyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It derives from an archaeal dolichol.
161468	0.9140752 4.996427 -2.079413 -2.8947284 -1.4335427 -5.5810447 -1.5161291 3.957285 -0.5227697 3.3182788 0.650699 -6.0731735 -2.2302854 0.9602238 -1.802248 -2.6971397 4.334316 1.2893447 -8.747736 2.8877318 -3.7082686 -8.065397 -3.3354058 -7.2976103 -2.4229414 5.970825 2.7774668 8.514813 -2.542201 -6.1072683 -1.7473757 -4.3167214 2.3426993 6.959519 4.9306855 3.4297104 -2.4282465 8.293562 -1.9728868 5.4141946 -4.1838245 -0.62138367 3.201286 -1.2218722 -8.650205 0.27533555 -0.36098665 1.9341949 -1.8560174 5.740778 4.0404477 0.6954261 5.0414915 4.867487 3.1603937 0.48780087 0.76856726 -0.2574879 -0.11622233 -1.6695623 2.077412 -6.489504 1.1515261 6.920766 -1.4869536 -2.7313979 2.4916008 3.540658 3.6247919 -3.3277504 1.8084095 4.98931 -4.764021 0.80869615 0.9558944 -3.8877003 -5.0242 5.308367 2.511388 2.934973 -3.6646492 -6.7361097 -0.575459 4.3437505 2.7572117 -2.0156305 0.26235172 2.355574 6.559713 -5.842513 0.13463692 4.31935 3.5512233 1.4636451 -1.7286657 0.7094146 1.1402155 -0.9965247 -0.98330116 -1.1519365 1.522075 -1.7115734 -7.2474155 -3.8511667 -0.588715 2.6348267 -2.8334754 -2.0363114 1.2530015 6.4895525 -3.7275834 0.2441572 -5.0604095 -1.2045914 2.0319486 -2.133148 1.5347941 3.4947872 2.3765497 6.6020384 5.248451 1.336786 -5.0714426 -2.8174567 2.9528382 -9.118144 7.8042445 6.8082147 -3.2943592 5.1031833 6.587958 -1.693841 -5.9131527 3.027381 9.130863 0.6451078 3.4682047 2.811324 12.292458 5.5996256 -2.9351277 -0.10733629 -0.72296727 6.6535325 7.516119 -9.507841 -4.930877 7.087341 -5.3787985 2.8940132 2.731544 0.21386354 -8.968106 -0.112474 -2.1631174 1.9403476 9.273226 6.60808 11.308422 -4.6503835 -13.569216 2.1815376 -4.094751 -4.74685 1.7606897 -4.071993 9.160397 5.700465 -6.3644624 3.0713592 1.6600125 4.561277 2.9505918 1.0911634 -1.6285998 -0.4096589 8.712604 7.1358776 -5.054944 -4.048655 3.0110073 -1.1211398 -8.017911 1.7412889 6.450864 1.9478294 -3.0507882 0.35263595 2.1866298 5.5467496 5.388589 8.72464 1.7089711 -1.1414468 -2.8335202 3.2845678 4.3924894 5.393221 2.884287 0.21035951 -5.4546113 -2.1050963 3.6567612 6.1756244 0.92840725 -2.523478 1.3068203 0.4782378 1.4150103 2.5928044 1.101638 1.8899655 2.0717065 -6.7551928 4.3793926 -1.2187803 -5.4917355 -5.5626917 4.1102123 -2.6246636 -0.062042445 4.150056 -5.608141 6.499136 -9.926677 -0.57068485 -3.2085657 3.7892218 -4.568893 1.113433 2.5998237 0.2340619 -3.6112661 -3.9129527 -0.5876665 1.8426466 8.681354 -0.00415124 -3.9986444 -3.1262882 -0.87591136 -1.7612532 -3.2878036 1.0022657 2.5282834 -2.8184752 1.1970458 0.74592936 -2.2671816 0.79702854 8.088004 1.5014014 -5.2420735 2.334442 0.7829089 -0.13110512 8.894686 -5.579074 -4.6577697 -4.141762 0.4044636 -7.97623 -1.035018 0.20475829 -0.05466789 0.4364329 2.6359909 -4.5338297 4.9234767 -4.0770106 -4.2551956 1.5071374 4.4026437 3.84191 3.6252632 6.143005 -2.6656098 -4.106669 -1.0020047 -3.2095134 -6.289073 0.77830124 1.4143826 -2.224004 5.0268693 -2.8471522 -1.3144282 -1.7965273 8.287839 1.9297421 5.911511 -2.1660247 8.5779705 -0.563539 0.7976298 -8.095835 4.8640018 -1.9978274 5.8703065 6.7068357	Prostaglandin E2-UM is a prostanoid that is prostaglandin E2 in which the acyclic hydroxy group has been oxidised to the corresponding ketone, the methyl group has been oxidised to the corresponding carboxylic acid and the 6-carboxyhexenyl group has been oxidatively cleaved to a 2-carboxyethyl group. It is the major urinary metabolite of prostaglandin E2. It has a role as a metabolite. It is a prostanoid, a cyclic ketone, a diketone, a secondary alcohol and an oxo dicarboxylic acid.
5362114	2.0868406 5.8480864 -8.026801 -4.9674053 -5.4667544 -7.148877 -8.438292 2.2494316 -0.53758746 8.986319 6.162107 -8.404267 4.1897545 8.815892 -0.18076403 -4.8820105 8.831314 0.5663488 -13.2890415 7.8367596 -2.1334004 -3.8618982 -6.984419 -9.423514 -8.755693 -3.355014 1.1631 11.057342 -7.657378 -9.6494465 1.3340857 2.0305326 2.4211526 13.928241 6.3280396 6.153405 0.27633563 1.4673257 0.8147445 1.7573919 -2.9511158 7.5196443 0.006762773 0.5735588 -5.8126597 -4.2196074 12.18367 -8.718361 -2.3746774 -0.31989396 11.995492 -0.26084676 7.9670215 5.625462 6.482744 3.3554435 -0.48551738 -4.3130074 -3.660592 -4.633931 3.5271418 -11.116056 1.1071295 13.4586935 -7.621269 1.7405287 3.2707267 2.747448 -1.1635947 8.288049 1.3105266 6.9861903 -16.772852 -3.1744497 -6.447061 -2.1174533 -17.852192 5.483284 11.382801 12.000223 -4.334275 -6.1356044 2.1378324 10.262455 -0.38938886 1.154209 5.816155 7.175827 18.44477 -8.026035 -12.8275385 -4.3264666 1.1612049 10.064679 -6.2275586 5.121335 7.955703 -2.0064151 1.657248 3.684444 6.5230064 -9.116113 -9.108612 -3.5981913 3.072217 -3.5221112 -1.0412312 -4.257312 -3.2136588 14.352152 -2.9055724 -3.59018 -17.117754 -6.3943987 5.2094703 -2.0845907 4.8035893 4.551185 2.7336802 8.030824 4.0665054 -8.699639 -5.2195063 -1.077498 8.595605 -11.772537 21.815105 7.229203 2.297064 14.061993 9.425748 0.44992754 -16.033058 12.897402 14.528613 -1.9460838 1.1731791 2.3839457 12.094988 9.486229 -7.572943 -2.6503122 -3.0370889 3.7017317 15.625717 -13.723969 -7.1943727 14.9743595 -13.711858 2.1298134 7.0740566 -3.0850518 -11.802847 3.880587 -0.4439727 -2.6241925 7.361915 8.211943 9.24677 -12.76439 -9.494783 -0.7637715 -18.762892 -1.9319308 0.02115044 -10.8881035 23.653198 12.670576 -5.138801 -3.0630074 2.9276817 -0.09714764 14.697768 3.9484758 1.9307919 -5.479889 11.455252 12.656206 -4.0591793 2.3911147 6.124546 -1.7102666 -1.1410829 -5.84284 4.269251 -4.234758 -5.4916687 7.9255414 -0.46592236 -0.8048093 17.250582 -0.2503985 5.1522985 -4.303773 -1.250929 -0.9325345 0.22210391 -2.6901798 2.5249162 -0.33882654 -1.471327 -11.923459 3.3697925 8.301359 -2.2991674 3.1357045 3.525532 -3.4589467 9.632264 3.9274886 6.2104588 4.191837 9.07326 10.581452 5.7890606 13.4639635 -4.2870636 6.1360393 1.7411032 2.545905 6.5932183 -12.415607 -7.625176 -1.2203825 -18.526403 -3.3120246 7.8326316 -5.9115353 -2.988569 -2.3173468 5.623582 9.177561 -2.101788 -6.186591 0.050317608 7.065892 1.12061 -1.2163156 1.8015501 -0.8062212 5.1893706 -6.9637146 -2.31973 -3.3911686 -1.5199153 -2.7709858 8.143598 1.0253613 -3.3268857 0.8220866 7.7550573 9.744975 4.748031 -1.9658536 -6.8370504 5.4215016 4.02196 -7.1320305 3.6660984 -7.3450246 -1.1443515 -4.678104 -11.523047 -2.229405 -3.7664416 -2.1251493 -2.1205657 8.607708 4.9529243 4.848828 -2.6054792 -0.40161338 8.030841 10.124713 11.640426 -11.149706 -1.2650417 -0.9009369 -6.588906 -1.9554412 -9.221923 -3.3892593 -7.8668137 4.054901 5.2925663 -3.2552667 5.6053877 -0.14964998 1.5580312 -1.722157 10.2292795 -2.7595484 10.571013 -4.945241 2.92335 -15.356821 0.5245509 11.260682 1.8313468 3.617065	Cefteram pivoxil is a pivaloyloxymethyl ester, a member of cephams, an oxime O-ether, a member of tetrazoles and a member of 1,3-thiazoles.
10198055	0.63528246 0.72184503 0.028423205 -0.2233255 0.37532234 1.5910192 -0.33653194 -0.36968902 -0.92323005 0.08370934 1.6244755 -0.91945654 -1.064858 1.4218931 1.0877078 -0.84677255 -0.00088895485 0.04903598 -1.0970502 0.70552325 -0.2536458 0.54330164 -0.04067927 0.9612844 0.53436804 0.43493003 -1.57475 -0.429545 0.52207077 -1.2855014 0.4215616 -1.045529 0.303082 -0.061028756 0.6424819 -1.6874609 0.13283674 1.0766778 0.68316764 -0.34963638 -0.9918647 -0.15299532 -1.0048205 -0.55604106 0.20727825 0.761248 0.9490279 -0.9948208 -0.03790452 -0.16257945 0.3373561 -0.362073 0.28615516 -0.39308 0.7085637 0.507178 -1.035445 -0.28557423 -0.8287546 0.23144643 0.38859475 -0.11874999 0.21840394 0.1631522 0.21062773 0.73882306 -0.3787076 0.15790111 -0.6583767 0.5475533 -0.5647658 -0.1631734 -0.43093196 -0.1510078 0.24655667 0.07737599 -0.16998078 0.61467344 0.570244 0.20022961 0.025488548 -0.29512697 -0.9239638 0.5817578 -0.25500333 -0.74641526 0.25402498 -0.22045591 0.894451 0.66474676 0.36691442 -1.655826 -0.25771016 -0.32589614 -0.24661303 0.6648714 0.7318184 0.23787016 0.4194619 -0.27599323 0.9967017 -0.65747213 -0.31168485 0.22035003 -0.1884313 -0.42109108 0.6796998 0.065081164 0.8887466 -0.20891288 -0.668769 0.88804483 0.41400725 0.6197848 1.0453737 0.7754515 0.15882191 -1.3268714 -0.5718802 0.11779756 0.4544139 -0.63110614 -0.36838847 0.52921784 -0.16992454 -0.63322216 0.43026158 0.68514705 0.38596433 0.45775962 -0.4375124 -0.45488822 -0.20771433 -0.08778742 -0.2847292 0.009639211 1.0778269 -0.65776885 -0.2602437 -0.87265253 -0.6056675 0.523094 0.5059968 -0.67279947 0.48888522 0.9879 0.2065854 0.3037638 -0.21988815 -0.011367021 0.39710134 -0.31320196 -1.2990336 -0.39786786 -1.5852104 0.6703818 0.20244998 0.20655651 -0.37880838 -0.049918775 1.4387382 0.08887723 -0.26753074 -0.01899165 0.8362342 -0.2773561 0.61995953 0.42998242 0.20479923 0.8357562 0.7967498 0.4238065 -0.09966298 0.8245661 0.2996446 0.86837554 0.36385036 -0.47190458 0.0022910573 -0.6455757 -0.37542486 -0.055437505 0.083153 -1.3290912 -0.06695837 -0.22708766 -1.4893547 1.0631554 0.66704094 0.22253202 1.0865753 1.5923579 -0.6044556 0.20362395 -0.5969113 -0.89667755 0.6066619 0.2503184 -0.015444025 0.4072551 0.26705164 -0.92858833 0.56167585 0.5306735 0.31604007 -0.41885465 -0.2742319 0.37366998 0.4773184 1.329308 -0.9367399 0.53550434 0.54200107 0.1927517 0.26983958 0.3104785 -0.14831518 1.2595693 0.27372485 0.6415998 0.41941342 -1.663402 0.4456213 -1.1058264 -0.5139429 -0.39164788 0.22545859 -1.293608 0.5805367 0.2695389 1.372658 1.1035043 0.25630483 0.73682874 0.15482382 0.121202484 -0.027214393 1.0347946 -0.16547886 0.21041374 1.099399 -1.7056904 -0.9295712 0.1886942 -0.6532023 -0.25728938 0.51860577 0.2969675 -0.9770576 -0.49518937 -0.57119644 1.2221245 1.3785926 1.555632 0.818052 0.9202852 -0.093546435 -0.10574181 0.03492766 -1.0547233 0.42431936 0.7198692 0.22816838 0.0060711037 0.48870254 -0.23237665 -1.6100789 -0.58007485 0.27560624 0.8202666 0.20965908 -0.52194214 0.37252006 1.0802245 0.5438339 -1.1891603 0.45256555 0.24359606 -0.21800727 -0.39006522 0.22327846 -1.1790171 -0.8777683 0.84101784 1.1312977 -0.10454131 0.57923937 -0.63934845 -0.7005873 0.24045353 0.22581376 -0.58301544 0.56907046 -1.6634628 0.5362186 -0.5223491 -0.9984274 -0.22465913 0.1483219 -0.78547764	Yttrium chloride is the inorganic chloride salt of yttrium(III) It has a role as a catalyst. It is an inorganic chloride and a yttrium molecular entity.
53477602	-3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865874 -0.7860815 15.269951 5.729505 -0.7721553 -6.8204045 -12.063298 8.233935 6.311497 -3.509775 6.740799 -11.172848 -29.855234 14.134892 -7.050887 -18.814167 -14.158138 -6.500392 -10.976693 2.816549 3.4184935 7.470148 2.0028827 -7.3593216 3.0551581 -2.343244 4.1032 11.104005 21.169403 0.19313955 -6.7915707 12.531484 3.3900175 0.27957863 -14.058363 4.7865167 -2.3684402 1.6353377 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483076 8.889223 -3.8604295 12.76524 1.8578576 18.888317 0.13692938 -4.987327 12.330559 -4.583943 -3.1429791 5.6783214 -9.356168 1.573558 6.682793 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320817 5.235711 0.20912445 -8.515176 -20.865133 13.982512 -1.1725869 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194479 -0.50835365 -0.63993883 4.3442273 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990113 -0.7918538 -17.53771 -0.68950176 11.661287 5.105915 -1.4943489 2.9004598 2.5177484 5.7874336 -9.335434 7.8587837 5.4459906 -2.9877646 18.299047 -12.398084 -5.5613604 6.624629 12.825767 10.485679 11.83239 4.1723437 -14.8238125 -4.6576195 8.071709 -23.878443 19.86718 10.223584 -15.570824 10.235925 -0.11029625 5.890707 -15.353362 20.516407 26.683117 5.5546026 6.699165 -4.3642783 19.973494 17.067009 -10.590509 0.0439428 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367556 5.1148357 -12.43861 5.012711 0.21614589 7.206651 23.361748 12.585994 24.862488 -5.521497 -22.964384 1.2551535 -11.084052 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.97272027 16.554815 16.061743 -3.8279228 -2.1670516 -13.540986 2.7911222 -12.452092 0.31195477 1.3533102 -4.8303947 4.3246765 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.73980033 9.830165 2.3937423 1.5452788 2.6700695 2.8579865 1.4173591 -1.9017887 6.8841615 16.625664 6.640918 -1.3276874 -2.8442116 0.7935835 -0.20725209 10.266161 2.808643 -2.8236964 -9.599147 -4.775314 -6.601723 10.438602 -3.0960484 0.46708804 6.487037 -8.092991 -2.9375012 -1.3452015 -0.98474777 12.499078 -5.117874 -12.32497 -11.976736 3.8907154 5.6877527 5.9479184 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162159 13.570318 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682804 3.3170168 1.9003752 -8.680937 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.244109 9.2020035 6.9119062 12.634853 -2.5598238 1.4023803 1.0362087 1.3544114 1.3557962 19.317888 18.253464 -1.7847242 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369352 12.695849 -11.488306 -7.423477 -4.9910645 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.5876775 10.744925 5.0460625	Alpha-D-Gal-(1->3)-beta-D-Gal-(1->3)-D-GlcNAc is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->3), at the reducing end. It is an amino trisaccharide and a glucosamine oligosaccharide.
12832981	-1.2901541 1.9935431 -1.0297803 -0.30062786 0.7934292 -3.9097798 -2.428496 0.6718112 -2.4040616 3.2566345 5.042886 -4.2825923 1.8987877 2.2474937 2.8469076 -2.4050987 0.6663751 -0.646129 -6.1702604 2.753775 -2.1477501 -1.0038848 -1.3479149 -1.842597 -0.28673282 -0.34424397 -1.9020448 1.2867502 -2.1460335 -2.9598145 -1.0382107 -0.57179576 2.119798 2.4965587 0.42920458 1.595912 -0.51872206 1.7199644 2.7254584 1.3961022 -1.5329951 0.33618295 -0.9056275 -0.40589672 -0.6960915 0.3418251 5.3763266 -3.4546232 -4.5348926 -0.19809213 5.566065 0.2862479 2.004408 2.9461064 0.582816 1.2191414 -2.4230747 -0.75667185 -3.0563328 -0.8661053 1.5621195 -1.1633373 -0.088666916 -0.16195825 -1.1776012 2.6916332 0.03488579 0.582033 -2.9475045 2.9020815 0.97129357 0.33349887 -2.460486 1.1136258 -2.3179388 -1.8277742 -1.7562563 -0.82074857 3.9743793 3.4322739 1.0815742 -2.6465807 -2.2373693 1.9447701 -1.7220587 -2.3432646 0.8285981 0.2524328 2.9410093 2.099566 -0.47052962 -4.3309913 -1.5890481 1.3269923 0.24495791 0.58195436 3.6451533 -1.8796992 -3.443946 1.1645365 1.0688545 -0.285292 -3.4059186 -0.0393087 2.012324 -0.26423863 0.8831393 -0.42941 2.0269136 1.8883449 -4.123042 0.44706112 -0.3649431 -1.4959283 2.7626486 -0.3514171 1.133588 -1.5938249 0.48169136 2.5305474 1.6408147 -2.0550923 -2.68392 -2.283458 3.813946 -1.7624578 2.4249878 2.3644793 0.14820604 1.7935077 0.65816975 0.36482024 -1.8886062 -0.061241817 1.4071885 0.05456417 0.41211718 -4.349214 1.5520759 0.80883616 -1.6010201 0.5009574 3.2011173 1.5741575 6.481058 -2.10032 -2.0166519 2.286438 -3.0543404 -0.17118214 3.557501 -3.452209 -4.257231 0.50925064 0.0057173334 1.0822374 1.6130284 0.31502792 -0.8344898 -0.62920076 1.0707926 0.20275396 -1.9998735 1.6251396 4.7071605 -1.6070993 6.135509 2.3211126 -2.0818644 -3.616217 0.31827846 0.20560038 3.570524 -1.9800746 2.4479747 -1.2604841 5.5032206 -0.0143275615 -3.6830463 -1.312843 1.7903454 0.5167942 -2.2359931 -2.7324104 0.8665306 1.0259433 -5.1874385 0.5646336 1.153803 -0.9892924 5.3975563 0.59892327 -0.041549698 -0.7908546 -3.6985497 0.11052383 3.2616208 -0.58998686 1.062852 -1.5355899 -0.5653799 -5.8051324 2.5727308 2.420594 0.4469356 -0.725015 0.29635727 0.23208812 5.1199856 3.0918112 -2.82581 5.959045 0.7412418 1.6247394 3.3219054 1.4350028 -3.1575077 4.124911 1.7887193 -1.6579512 1.4723674 -5.1871266 -1.8854426 -1.4530188 -2.6895406 -0.45002216 4.5308113 -2.513482 1.6507119 -0.21098733 0.4837997 6.6502223 0.12801187 0.07556687 -0.8279004 0.3176129 -4.174715 0.07382447 0.47345233 -1.0271366 1.7465218 -3.519269 -0.9145569 0.33747792 -1.5919391 -1.9814466 3.0744987 -0.7511866 -3.6807213 2.9227767 -0.9130404 4.3332353 4.1506987 2.5583298 -1.8824406 0.68953156 1.5371505 -3.4490469 1.68605 -2.651613 -0.6002029 -1.6751457 -2.769442 0.3059997 -2.1960242 -2.4235084 0.9834145 3.2782319 2.6306503 1.8535391 2.5167572 0.07582544 0.7194736 6.598056 5.7707295 -2.7961445 3.524084 5.532126 1.5160334 0.14386652 -3.2750492 -5.653938 -5.414027 3.4228187 4.8639297 -1.99736 1.5130515 0.9971728 1.8538005 1.4885017 4.659815 0.24889916 3.2385345 -1.8855362 1.6903099 -1.8441689 -0.73911977 2.1001174 4.6580114 0.6977838	ABA diazonium is the aromatic diazonium ion corresponding to (p-aminophenyl)arsonic acid (arsanilic acid). It is an aromatic diazonium ion and an organoarsenic compound.
17861979	-0.46911708 2.8193495 -0.7089765 -2.8044534 0.7549436 -5.8371754 -2.8662739 1.9060452 -3.7383697 1.7625655 3.0576854 -4.5692225 0.8372313 1.7936678 0.6452985 -1.6983563 -0.18876475 -0.02006971 -5.370248 2.8519733 -3.84385 -3.6098342 -0.30910704 -4.644134 0.8477277 0.537475 0.2694259 3.821992 -1.3925115 -3.3900318 -1.462 -2.9777083 1.159386 2.1088543 0.68118274 1.8738778 0.04921253 2.4316428 -0.4757538 2.7816775 -2.6035776 0.7350951 1.6743476 -1.2424353 -2.5633585 -0.41395232 2.789411 -1.035415 -1.359589 2.4629617 4.157291 1.4674937 1.210046 1.37115 -0.9906849 -0.0138403475 -0.6651446 -2.708024 -1.7642387 -0.64612114 -1.4382579 -1.1841148 0.9996405 1.2897651 -1.1418625 1.3837444 0.8836724 0.21152467 -1.029567 1.0608171 1.2850509 2.5545058 -1.666568 0.27080256 -2.6580348 -1.3425692 -2.3663924 2.7751946 2.1009672 3.9019923 -0.483952 -3.3862467 -0.45768294 0.2416343 0.41799858 -2.076852 0.66708165 0.59515846 3.2101426 -0.08670193 -1.1094041 -2.6678116 -1.5272435 1.6957681 -0.5235503 1.4635804 -0.005157858 -0.252181 -4.254043 -0.32649797 0.82790744 -1.5643342 -3.0437417 -2.7463808 1.0674717 -0.10136695 -0.92527956 -2.084136 0.32722723 0.27433103 -2.5048451 -2.7881477 -3.4125433 -0.2558902 3.8435287 -2.0756974 3.812117 0.03664264 0.7537673 2.857441 1.3263177 -1.0487994 -3.945675 -1.5329602 2.665039 -3.0205884 2.3718536 5.0768657 -0.21030906 -0.47873384 3.6763856 0.16726345 -3.5374722 0.5022573 2.741593 1.1224968 -1.8909341 -2.3443828 3.7362916 0.20124182 -1.0644574 -0.48863918 0.091780685 3.045687 6.9410343 -4.266401 0.045957744 1.802781 -2.7306633 1.227514 4.3624105 -2.2071593 -6.317795 0.5433584 -1.043476 1.3650956 3.3747623 1.0160887 0.43416157 -3.3013015 -1.9790148 -0.05944392 -1.0239213 -2.7962825 2.4195626 -3.2167459 6.188388 2.12319 -1.4340026 -1.5609101 -1.0981709 0.68996954 3.5700278 0.54319715 1.4951981 -1.6262562 4.0673046 0.3708113 -3.1251376 -2.198334 4.7453275 -0.9907253 -3.9871683 -0.9119569 2.886714 0.49652082 -3.9303896 1.0170245 0.71090573 2.2090397 5.337374 1.4591954 -0.21487017 -1.1022106 -4.675181 0.25425327 2.9645896 0.9306146 -0.23190106 -1.8710591 -1.767555 -4.881943 1.9714817 2.2188406 1.2856895 -0.7008033 0.90182567 -0.20486984 4.098327 2.0674121 -0.079169266 2.2775402 0.072400674 0.5993286 2.0785506 0.33640516 -3.0101323 0.7211461 0.6176985 -1.4791062 0.8910637 -2.8187504 -3.519072 -0.101943135 -6.3365884 0.21867022 1.9700458 -0.40229183 -2.1047595 -0.27577764 1.4499334 5.2614784 -0.69780153 -1.7950926 -0.2211321 0.6423649 0.6335329 -0.19968082 0.37423596 -1.0383359 1.3455055 -1.3137302 -1.0394634 -0.46628115 1.1875978 -2.1500633 0.09204772 0.5642063 -2.7148933 1.0392572 2.4666774 3.8764129 -0.115673296 0.80551416 -2.3562183 0.507622 3.0342627 -2.9481895 0.35039562 -2.4563127 0.03963232 -2.7756376 -1.2362902 0.8794966 -1.8210001 0.23553437 -0.17954974 0.79615223 2.04295 1.0940559 -0.47787207 -0.151965 1.411639 4.788515 5.3767414 -1.9782314 2.315013 1.3775643 -0.7212376 -1.0112333 -4.122302 -4.1528764 -2.240631 2.3600702 3.1093755 -1.7960687 2.712021 0.08147162 2.6056945 -1.1158259 3.942603 0.66949224 3.3637178 -2.2324502 -0.19165379 -4.2783318 0.9073542 0.13487524 2.108811 2.1606684	3-amino-3-(4-hydroxyphenyl)propanoate is a beta-amino-acid anion that is the conjugate base of 3-amino-3-(4-hydroxyphenyl)propanoic acid, arising from deprotonation of the carboxy group. It derives from a propionate. It is a conjugate base of a 3-amino-3-(4-hydroxyphenyl)propanoic acid.
91826605	12.924953 28.267729 13.703082 -28.799984 13.163205 -40.26188 -7.1382465 29.795033 -9.857067 18.195063 26.681053 -37.77254 -3.6056197 -11.056343 -4.3803244 -21.987144 -3.3590276 14.85615 -54.50043 11.012222 -35.90302 -33.119274 -10.089314 -53.524456 -20.369421 28.347681 5.1377387 39.655834 -26.416653 -29.032635 4.212845 -24.602467 -6.758487 31.298212 41.95173 22.58236 -20.893776 65.386406 -8.39835 29.107594 -24.719912 -27.456913 -5.375984 -12.766044 -47.006496 -1.7355283 -6.6644244 16.630106 -5.049884 40.211697 43.17358 10.134351 32.982323 22.684006 35.960457 -31.057331 6.5155945 -0.55382127 -9.611717 -16.072853 0.21635947 -49.4384 11.026712 54.23941 19.2735 6.898881 5.542867 -5.9241652 19.465778 -10.66614 -1.7255361 1.1470523 -35.857723 30.514004 -10.617014 -0.55844486 -26.10938 31.72157 4.7691417 11.900062 -38.998444 -17.010511 -4.8249164 25.514019 13.08755 -8.0932455 27.812008 19.993822 57.386475 -22.378948 8.182754 26.52554 19.58998 0.44896874 -6.628298 -4.4576807 22.106262 -4.32446 25.00409 22.636307 33.157757 22.624796 -33.062138 -7.8578176 -30.99295 18.238295 4.832046 -1.3041927 14.007508 48.58775 -31.993502 19.251528 -31.220337 -1.9014541 22.513504 -4.1712446 -9.33867 16.114445 35.37996 37.26452 55.500607 14.554848 -45.40537 -7.0548244 21.659712 -73.60295 50.56378 53.399498 -1.6694691 34.852448 49.538136 -19.845606 -31.326046 37.594887 46.358917 -7.0331936 24.828182 9.675612 68.2984 10.359994 -30.028252 1.0664665 -2.3931623 25.592009 64.85748 -66.01607 -16.900602 60.91988 -41.126625 9.92901 22.814299 7.4086094 -39.461422 8.883359 -18.786278 20.810894 43.98502 54.787334 74.52305 -6.3725376 -55.6376 10.2488165 -36.898182 -30.645166 34.35956 -6.361716 50.846375 41.405373 -38.510784 28.729645 27.376688 50.802895 2.19305 1.956553 -14.427262 -6.7100472 69.57488 34.334972 -43.153835 -57.74661 -1.0538011 8.995219 -28.712807 4.7416224 27.816553 14.369106 -8.714463 -0.8315897 27.832514 34.469723 17.533604 62.454212 -7.125059 4.271886 -7.785149 7.3376923 9.326232 25.536844 14.780301 8.694389 -36.407948 -11.29082 22.279572 32.172432 15.699304 -24.53549 3.8826766 5.2182283 6.536008 21.637564 -15.452531 -11.068341 12.544183 -34.671604 -9.607877 4.012432 -30.8648 -7.504696 43.60325 -15.828616 -17.971058 23.315868 -22.68858 27.799656 -74.97759 -2.587441 -28.58146 5.8204927 -24.197735 31.408995 1.0640043 15.970218 -21.062862 -22.903463 7.6170363 4.530853 59.56352 -3.6790035 -28.492775 -0.34898108 -0.017628323 -7.889628 15.873753 -17.77889 27.873405 10.559787 8.783813 -14.9809675 -18.4584 23.243784 28.062773 0.21902798 -8.020321 9.238127 7.443458 -0.96679914 23.406311 -43.233234 -27.184689 -11.047283 5.3526993 -27.210043 3.8073013 -23.376413 33.05183 -4.5826445 3.2768915 -18.259888 40.006115 -16.302576 -16.612925 -11.736219 13.630311 4.5368686 25.116241 49.13796 -18.453978 -33.627876 32.277077 -8.096018 -15.450182 -11.309238 -15.771933 -6.6894608 42.723267 5.780788 6.449899 -14.079812 28.69503 14.43928 41.833733 5.347609 38.439644 -9.174654 18.82308 -49.18254 11.643174 -0.97236896 22.460806 28.765951	Lipid A 4'-(2-aminoethyl diphosphate)(3-) is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid A 4'-(2-aminoethyl diphosphate); major species at pH 7.3. It is a conjugate base of a lipid A 4'-(2-aminoethyl diphosphate).
71768109	0.046798043 9.786325 4.386589 -0.5297837 -0.73532265 -22.548674 0.9186668 -0.34886628 12.686309 4.765028 -0.99683535 -5.2680244 -10.855701 8.4374695 5.2600207 -2.5483944 7.201495 -7.30481 -25.820898 15.119787 -7.8955283 -14.222744 -12.635193 -7.337639 -11.674941 2.888233 1.5144575 7.7102723 0.44390923 -4.4847608 2.162437 -0.41259357 4.1788616 10.856244 20.517532 -0.829358 -6.5450583 11.138966 1.7854607 -0.38179788 -13.229516 5.0377107 -1.6687139 2.3170352 -2.067292 0.111918956 -1.1116676 7.564815 -1.171007 22.424335 7.355953 -4.7785172 10.654506 1.4062488 15.980856 1.2259829 -4.2832003 9.926278 -6.187803 -1.9078739 3.5089426 -7.748075 -0.5263216 9.01296 -6.997614 -1.6546015 3.1122153 5.8244247 0.08573586 -9.06693 -0.2559973 8.127189 -10.198773 3.6812701 0.7218833 -8.971175 -19.138626 14.283999 -0.44370776 4.1665587 -9.195413 -8.233506 -4.3575797 4.424489 6.9702277 -3.281258 9.550567 3.5898304 10.046032 -5.4889917 -0.33885598 -0.5343127 -2.01498 3.8639848 -2.967796 -5.5203953 6.5665536 2.2915301 -0.49941048 -4.6590643 10.676682 -3.1445026 -15.569482 -1.2987028 11.547168 5.295957 -2.3613472 -0.3933509 -0.038571782 7.0222926 -7.2174635 6.2302203 5.802266 -2.625568 17.13997 -12.356379 -4.989715 5.290112 12.481706 9.117839 10.997926 4.2304387 -15.305524 -5.000356 9.3835 -23.92683 20.080421 8.666091 -13.376056 8.569865 0.8505275 2.9068577 -14.389367 19.257883 25.321995 6.284045 7.886238 -2.393087 16.377386 15.863996 -10.944208 -0.8693263 5.232035 6.288062 24.89469 -8.123616 -9.700533 19.485954 -14.268067 4.7407255 9.825852 5.4927344 -10.322122 1.446015 -0.5899355 7.384001 21.78928 11.833042 21.422354 -5.4111824 -21.803831 0.30869478 -11.087495 -0.1200476 4.634297 -4.3328924 33.890366 8.967389 -11.695943 -0.63862354 6.9549513 10.849466 9.551737 -4.0183973 -3.4790797 0.80553365 13.799433 14.644529 -2.8897471 -0.70309836 -11.263465 3.3267937 -11.68186 0.31015247 3.0476232 -5.260082 4.0491185 -9.904687 4.534953 -1.1979314 8.937926 7.204713 3.0219562 6.8822584 -0.48999372 9.107045 2.802817 0.620461 2.0970507 3.1028595 2.109875 -1.198965 7.6266975 15.933583 6.9841924 -0.2698214 -3.135813 1.2800019 -1.821459 11.019434 3.2033339 -3.0079873 -9.146022 -5.363103 -3.1754243 9.875446 -1.9431007 -2.0362062 4.2393346 -7.021028 -2.0280893 -3.8266551 -0.5844888 9.661844 -5.9971924 -12.48804 -11.505745 2.8646202 4.840939 5.6641383 -0.10957115 3.2201364 4.6229367 1.8000624 -2.2637367 2.5837748 13.732452 0.15745668 -15.406221 -6.7508717 -3.3106956 -4.4894953 -1.4639637 -1.532696 7.672742 1.8387865 2.258038 -6.5743623 -3.0827425 -2.506061 5.38598 3.9751456 -7.924831 4.8006625 7.6417117 10.189932 2.2079916 -19.772936 -6.7162075 3.6449988 -10.527687 -7.186962 2.1182127 -0.97600085 -0.34671038 -6.964689 7.7276154 4.4076657 11.975337 -1.6325884 0.47574636 2.0077834 1.0456694 1.4170246 18.796892 14.582904 -1.3342223 -9.479975 5.5680785 5.4153104 -0.13689853 -5.374116 1.3169134 -0.15027003 10.46631 -12.237654 -7.69218 -4.8315034 15.138016 3.0292318 5.198776 -7.7023273 20.54059 -1.7258936 4.982353 -16.333029 -2.002076 -5.807964 9.632614 4.9240866	4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp is an O(4)-glycosyl-L-hydroxyproline that is cis-L-hydroxylproline glycosylated by a beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf moiety It is a trisaccharide derivative, an O(4)-glycosyl-L-hydroxyproline, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It derives from a cis-4-hydroxy-L-proline. It is a tautomer of a 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp zwitterion.
397	-1.967918 3.1962764 -1.5000341 -0.58983684 1.9422785 -5.1258116 -3.7119632 2.2215135 -2.7293916 1.4362053 1.3713673 -3.23987 1.3950115 2.5451682 1.9448876 -2.1350613 1.9885087 0.9294592 -5.6581845 2.8236043 -2.8877718 -1.2149241 -0.028789744 -3.6889825 0.56672204 -0.32346094 -0.38976476 3.9526725 -1.9719244 -3.0119948 -2.3452466 -1.591811 2.192091 1.3716701 0.4134239 1.9955449 0.33999377 2.5045264 -0.28466326 2.3926353 -1.5769409 0.9429846 1.0705726 -2.098179 -3.1080356 -1.6621836 3.1096447 -0.054182053 -0.800311 2.1797101 2.5177925 0.7008159 2.633835 2.1816463 -1.445396 -2.004736 -1.1471403 -4.46341 -3.3876033 -1.0776066 -1.2900113 0.5227163 0.09717235 -0.060695603 -2.3787494 2.3435884 -1.6917015 0.7711451 -0.89070773 1.3047172 -0.04402879 3.0268776 -2.0249534 -0.81052554 -0.8374559 -0.3953449 -2.3713934 1.8504214 2.7052689 6.3041353 1.8293725 -1.4131894 -0.6653206 1.7253414 -1.1995865 0.17065449 2.2571416 -0.8156673 2.0595307 -0.3233716 -1.4407952 -0.8626856 -1.0972785 1.1208568 -0.26012343 0.6142485 -1.084716 -0.2619087 -5.2136545 -0.86232245 -1.7210743 -1.6203611 -3.8416288 -2.2223444 2.7921364 -0.9461013 2.7807443 -3.6112015 0.4692163 1.410066 0.22185303 -3.6664672 -3.4308212 -0.7911642 4.436568 -3.1379092 5.32085 0.84756804 0.8545453 4.4941854 1.2768651 -1.0529888 -3.9307446 0.29048145 4.104713 -4.1236687 2.7671113 3.2815454 2.1148083 2.1130702 6.219981 -0.8866745 -4.693694 2.5574124 4.2603455 1.4126211 -1.7665497 -3.9281886 2.242335 4.8646917 -2.4162958 -0.73766196 0.027493812 3.4711077 6.691608 -3.5513406 -0.6678653 1.1056504 -5.3243666 2.1037607 5.025777 -1.1191523 -7.9222584 0.10076709 -0.8972164 -0.633235 3.7128937 -0.045574844 2.27238 -5.3359146 -1.6267512 0.42500374 -1.680811 -4.0231576 2.9096963 -3.6057057 5.2688384 2.161358 -1.5256774 -1.4764273 -2.7678075 -0.13391678 4.121131 -0.91467303 2.8835795 -2.822227 1.8612018 0.7976142 -2.639597 -2.610241 6.835612 -1.0797801 -2.0213907 -1.1657864 4.1329107 -0.8152416 -4.9117575 2.0372376 -0.6407677 0.42054543 7.2611265 0.0037971437 -0.18955004 -1.5924032 -4.7511773 0.6113009 3.1635225 0.39132908 -0.9372635 -1.4451895 -0.4355136 -7.2639313 1.7809671 0.7713904 -0.7273959 0.6252845 1.5976082 -0.0670398 4.1459455 3.183923 -0.73682845 5.243873 0.96791697 -0.71762097 4.7263994 0.50366604 -3.000554 1.0809066 -0.4562488 -2.1070998 1.1969428 -3.4100857 -3.4119503 -1.3425746 -6.0742335 1.0405207 2.0310206 -2.790333 0.11476216 -1.3214406 0.27553928 3.6059334 0.18427947 -0.98288167 -1.1731477 0.6805531 1.1788064 -0.7117807 1.2997274 -0.25343788 1.9323373 -2.2782612 -2.663902 -0.2221552 -0.5337296 -2.9977827 1.9093409 1.1536735 -1.6025721 2.7230935 2.3892503 2.718261 -0.37978598 -0.098024115 -3.3424962 1.6444786 2.9779022 -4.670764 1.096032 -4.4373436 -0.30303502 -2.783936 -3.4305828 1.505264 -3.3379724 -0.43893045 -0.13591245 1.580941 0.9515791 1.2984751 0.0076400638 0.01803878 1.3432013 6.1960154 5.4716883 -2.4231975 2.5422344 2.2799265 -1.0362493 -2.1322248 -3.0410573 -4.9757404 -3.727548 2.629956 1.8754683 -3.4729125 3.0140975 0.16472852 3.182363 -2.5661602 3.2163281 0.6825233 3.4110868 -1.7611943 1.1395084 -1.5193552 1.6047833 1.0302773 1.3130213 3.3619375	Indole-3-acetamide is a member of the class of indoles that is acetamide substituted by a 1H-indol-3-yl group at position 2. It is an intermediate in the production of plant hormone indole acetic acid (IAA). It has a role as a fungal metabolite, a bacterial metabolite and a plant metabolite. It is a N-acylammonia, a monocarboxylic acid amide and a member of indoles. It derives from an acetamide.
86583440	8.656514 20.71981 7.995307 -11.912422 8.002568 -25.412811 -4.8396997 19.39775 2.8021007 14.971567 18.395935 -17.764935 -2.3754208 4.972983 4.267317 -13.312785 3.23799 2.6376307 -34.21534 10.6983795 -24.22364 -19.711473 -18.803148 -23.893454 -17.473257 13.159973 4.408062 20.820803 -11.380323 -17.255203 -0.5401275 -5.3538055 2.273774 17.997059 21.99803 10.818524 -0.10866083 27.600006 -2.152503 9.412743 -15.534717 -6.7825484 -3.5480056 -8.541586 -22.624033 1.2693305 6.310748 2.031295 -4.422901 11.332734 25.433674 0.7903525 16.76985 13.068199 20.926947 -10.334631 4.0551705 -2.9863462 -8.352025 -13.297878 4.206734 -17.580618 9.179996 19.046743 1.4440849 -1.1045759 6.5523186 0.6671909 6.441706 0.14234242 0.078764915 5.83988 -20.59063 11.0472765 -3.4624481 1.7597464 -17.792337 10.502164 6.1484585 5.7459097 -12.3645525 -12.644296 -1.5088127 10.083143 3.950805 -1.8464454 14.904181 10.837941 22.107588 -11.45412 -2.751638 3.802241 9.752361 1.8155243 -7.164556 -0.9478042 15.588593 -1.7817641 8.491613 9.014115 12.807583 11.999168 -13.428399 -1.5268348 -8.539452 0.19468522 2.6684282 -0.36829662 11.067774 26.320538 -20.844456 -0.061853126 -15.583121 -3.218728 16.703684 -0.95065224 -3.2364166 1.4249063 16.694544 18.770292 26.08657 -0.046824284 -30.116219 -0.7445913 13.127083 -30.864105 31.260143 21.047588 -0.7463565 23.217825 19.199286 -5.2698207 -18.497145 19.92122 27.610777 0.67856777 11.573683 1.3101205 33.79887 13.686974 -5.5444636 -4.826091 4.9051557 19.35433 32.983326 -30.315123 -8.065035 32.896976 -26.61607 3.9988809 17.897652 1.3427074 -24.999626 2.8418036 -9.383966 7.8845963 21.599792 26.288366 30.787672 -9.867813 -18.802546 3.6627357 -23.859486 -15.224294 13.916385 -10.576473 29.512362 17.171013 -20.31549 4.0010853 9.622074 16.462854 9.857791 -7.4126706 -0.16032048 -7.835159 30.834978 12.518769 -7.1852503 -14.215682 2.1623502 -0.08510555 -9.702704 -2.3745658 15.225283 3.230289 -3.3296332 -2.4871168 6.790282 5.2376003 15.913671 20.267164 -0.5536683 -2.32279 -8.853791 5.7712765 2.2285643 1.266426 0.40290454 -0.75268626 -14.230113 -11.812907 13.575246 20.102537 4.0596375 -2.0231712 3.0916483 -2.375746 12.690718 13.297136 -0.21991138 2.244943 2.9895763 -2.8002834 -1.081502 9.253184 -9.644302 6.8761587 18.554632 -2.7862494 -4.483128 -5.0221047 -12.016587 9.935673 -27.069107 -9.769506 -6.502434 0.14410806 -2.968457 2.7937353 -2.5489326 13.740463 -9.571974 -8.659227 1.4073822 1.9310246 25.214693 -3.8603666 -3.7671614 -2.5594547 7.1250896 -3.2412279 0.33987778 -9.027353 15.211444 1.6391879 5.339661 -7.8517227 -5.547318 3.7373877 17.457134 6.3700533 5.3127913 1.3297846 -1.5338312 6.035829 8.127068 -24.542728 -9.724854 -7.3070984 -0.639645 -12.0989275 -2.2356925 -5.8264003 10.650247 -4.6842375 6.0730815 -0.86579174 14.477016 -8.293246 -4.3298883 4.4805193 15.370188 1.0233337 22.614653 12.522469 -3.2314417 -16.763126 4.8112884 0.49401617 -0.68117297 -8.563855 -11.070085 -2.5342493 19.05411 -6.8381653 0.25360096 -7.3739233 11.917166 -0.74956656 21.353704 2.2933614 17.566534 -5.414359 6.6802826 -21.02428 1.0312258 8.488145 9.502125 11.238244	16-hydroxyhexadecanoyl-CoA(4-) is an omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 16-hydroxyhexadecanoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 16-hydroxyhexadecanoyl-CoA.
135563660	-5.0603375 9.150981 -5.786223 -4.145384 3.9936368 -10.547064 -15.879711 7.660676 -4.521309 4.0205865 8.702312 -11.714909 0.122083075 17.230024 4.9424105 -4.1134596 3.8343155 3.5397742 -13.391264 6.2220297 -9.129252 3.0884547 -2.5034702 -7.0497003 0.25175872 -2.4313943 -2.189344 9.7325325 -5.3616185 -7.966715 -1.3261698 -0.8263298 5.5238047 4.0838227 -1.995366 5.1345234 7.9313817 0.68816966 0.6365588 -2.0779805 -2.368661 5.572443 3.9385457 -3.6762831 -6.3716455 -3.3260257 14.221645 -6.8001904 0.63654685 0.09469643 10.229401 -0.035148695 4.749933 4.0798926 -6.8235207 -2.940453 -5.247563 -10.109032 -10.259835 -2.9968903 0.030223861 -0.7383692 -0.2537949 1.2004466 -2.3104768 2.6751993 -3.7431214 1.2424941 -1.0948945 4.614909 -0.107322365 2.411233 -1.9394995 0.6930273 -4.2603316 0.27019006 -6.4983506 9.067111 10.504319 11.253998 4.9678254 -5.1050944 4.6657662 2.1146832 -5.565624 0.044245936 5.079016 -1.8191247 12.147899 -7.1467524 -5.568235 -13.14424 1.6979973 -0.44934535 0.08803131 3.1585445 -1.6506515 -0.1158887 -9.857597 1.8245285 -7.796262 -4.4407763 -7.5183196 -1.92429 6.611707 0.6196022 3.5246592 -6.425087 -0.84663945 6.6357694 -2.5787377 -7.215134 -6.2194963 -7.0181384 12.258135 -5.679416 6.747353 3.54823 5.1466255 8.613391 2.644962 -4.7425604 -9.885837 -0.4523442 12.456479 -6.9107456 9.875009 8.793122 4.040805 3.1121254 7.116355 2.929244 -12.580349 2.7925725 13.284118 4.9347916 -2.4919605 -7.9327807 1.1565858 10.83003 -0.6556814 -0.106749 2.7118144 6.573735 16.056747 -8.1894245 -3.420492 5.0993342 -10.638866 1.4907728 17.432453 -8.521304 -19.347946 2.0675478 -4.8690753 -2.0252614 3.2264588 1.9304311 2.4994535 -12.552249 0.7209226 -1.7333918 -12.712905 -4.9111137 7.6623335 -10.28964 18.072924 4.840626 -4.1446357 -5.056761 -2.0136912 -6.7152042 14.670538 -2.6343918 7.0808907 -7.1055617 4.3662324 -2.7159305 -5.872011 3.0762584 12.435964 -1.5367833 -5.230312 -4.5638103 9.031279 -2.5919178 -11.481347 6.848555 -4.6828375 -1.1503849 18.16814 -6.586881 -1.2446556 -4.6946716 -7.665951 -3.84083 0.5991051 -3.0234964 -1.7461599 -1.7263083 7.327579 -14.636799 -0.5946342 1.777505 0.71990794 8.017079 3.1834798 -5.8290663 14.559248 5.280774 0.33443454 12.466056 5.3767147 11.146335 6.941792 4.987486 -2.3731925 7.786372 -5.201283 -5.8178673 5.2122335 -22.399895 -11.835704 -9.260235 -11.487134 2.0769985 11.1993475 -8.221248 2.8217807 -8.145085 0.37062114 14.553288 4.2191215 -2.7604835 -5.2807484 0.015446216 -4.8438177 2.0708218 3.505009 -0.049844205 1.37467 -13.70302 -10.978906 -0.13929865 -0.5616374 -3.1283517 9.636911 1.2001182 -9.293305 2.8273957 6.204419 10.420735 11.35709 -2.7957091 -9.345679 2.1828544 4.9416647 -6.4935846 -0.9991671 -11.520129 -1.5085708 -2.505583 -11.966629 8.27817 -12.306142 -2.1791146 -6.724509 0.62478614 0.079668984 9.171279 6.3008018 -3.6343284 1.8160429 13.57605 19.038843 -7.7459173 6.584476 6.868607 -3.7489786 -1.417725 -9.320349 -11.287264 -8.233426 12.04991 5.186313 -4.368699 5.2187796 -3.613017 3.6175227 -0.77110994 2.6499765 3.1485648 11.296123 -7.6628127 3.286169 -5.7096696 1.0997738 3.6075206 -0.09660132 5.106137	CMB4563 is an imidazoquinoline that is 1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one which is substituted at positions 1, 3, and 8 by by p-(pyrrol-1-yl)phenyl, methyl, and pyridin-3-yl group, respectively. A potent and specific inhibitor of Target Of Rapamycin Complex 2 (TORC2). It has a role as a protein kinase inhibitor. It is an imidazoquinoline, a member of pyrroles, a member of pyridines and a member of phenylureas.
71464471	10.220594 25.23782 8.460987 -5.7560196 8.403445 -32.907673 -0.1089133 19.752527 14.217823 13.988085 18.516308 -13.848173 -6.6202445 10.87505 7.6068807 -13.764102 6.012327 -2.5570571 -39.36685 17.19467 -26.381552 -23.59034 -25.125128 -14.574932 -23.598845 8.043556 2.5169373 17.486956 -8.153432 -17.016438 -1.8859507 -1.4407362 3.6789563 17.574135 26.375097 6.91396 5.088404 21.851425 -1.1062855 2.7402825 -20.172583 3.250944 -7.180521 -10.776334 -18.117226 3.7136784 9.956674 0.7298387 -5.170379 8.659749 27.557316 -4.3821588 16.884226 10.735394 26.370035 -5.949808 -0.2632299 -0.9309529 -15.119806 -13.191381 9.275104 -11.663754 10.522945 12.688796 -3.9009368 -0.4345659 10.296841 1.3556089 8.742237 -2.0483253 1.1728767 10.761842 -26.160004 9.600112 -1.1758032 0.23513854 -27.137703 10.2427225 5.729838 6.245086 -9.531166 -15.075912 -5.0365024 4.6737695 1.8298969 -2.0344512 20.290348 12.572058 17.378027 -8.586903 -5.1813073 -1.3434303 5.263092 2.09291 -12.164868 0.43003738 22.225227 -2.1179318 9.391917 1.8154141 16.420265 10.496163 -16.167408 -1.1935282 -0.79595435 -3.8788857 2.3292859 -3.8960862 10.159809 25.29863 -21.908373 -3.9903615 -8.936309 -2.3684278 24.95247 0.33290097 -4.7015285 -2.9686306 18.63101 12.501453 25.887108 -3.2305136 -34.720688 -0.3405217 13.314419 -32.726826 35.071793 20.067972 -3.2134163 25.459587 11.40008 2.0228956 -22.898798 23.269953 34.228523 3.7077892 15.005006 -1.4040506 31.922964 19.344452 -2.7770782 -7.4330835 4.5997896 17.930769 35.18711 -24.515144 -3.9513369 35.416748 -27.397346 4.12114 19.314304 5.6826067 -28.38625 0.21390785 -3.8166063 8.82287 26.001022 26.137257 27.492416 -10.136734 -16.287457 3.181557 -27.262573 -8.954917 11.854893 -16.215595 37.33882 11.723918 -23.378757 -2.587063 12.547342 16.955853 14.514264 -11.024175 -2.2891445 -8.215266 29.692526 13.87288 6.913358 -4.9345236 -4.649224 1.4425435 -9.41041 -4.265882 10.659895 -2.170707 2.0636003 -6.0697813 4.572354 -3.4975805 16.465511 17.27878 3.4567478 0.15438895 -9.719469 6.845628 4.9395747 -6.122205 -6.687235 -0.9844637 -12.456353 -11.626674 15.920245 25.175842 7.267572 5.628507 0.011258908 -1.5352803 14.181492 20.018995 3.3723288 0.102713086 -6.0030293 4.735947 -6.212491 13.063527 -2.9065175 9.396115 18.242897 -1.1010531 -4.4915056 -11.281518 -8.384506 9.937689 -15.557257 -18.56149 -8.288453 -0.41766673 3.192379 -2.0067012 -3.7238274 15.308018 -3.5551777 -5.6732364 1.3867648 0.5325148 23.086409 -7.7028127 -6.474855 -7.3660827 8.476192 -1.7929313 -1.4756233 -10.45362 18.852917 0.058138125 2.6392877 -7.843603 -1.2161169 -1.873265 13.448694 9.791619 6.8139358 2.760721 -0.39500493 14.20979 1.1668255 -26.582523 -6.2790647 -1.3789281 -3.8284569 -8.522575 0.96753526 -4.5037394 10.415234 -7.935776 6.1671076 7.1987333 11.864311 -7.7147126 0.68998986 9.896386 17.324295 -6.689487 30.42571 10.75695 0.84623724 -19.341255 1.991895 9.054775 8.204597 -12.273192 -13.783782 -1.3030319 17.814756 -15.805129 -2.1346815 -11.701708 10.301506 -5.8562145 19.624632 -2.409621 19.736362 -9.044849 6.0073524 -20.11128 -10.187203 10.265947 10.225625 11.219522	2'-(5-triphosphoribosyl)-3'-dephospho-CoA(6-) is an organophosphate oxoanion that is the hexaanion formed from 2'-(5-triphosphoribosyl)-3'-dephospho-CoA by global loss of protons from the di- and tri-phospho groups. It is a conjugate base of a 2'-(5-triphosphoribosyl)-3'-dephospho-CoA.
6880	-0.2540016 4.0799513 0.20166513 -3.1625438 0.26796803 -4.127704 -3.2870078 2.1033504 -1.2008448 1.835892 2.7486482 -2.5518367 0.05774813 2.4306502 1.944162 -1.1660256 2.0773742 1.0258051 -5.677344 2.2937686 -2.1941156 -1.916841 -0.10866926 -4.4571157 -0.067919284 -1.3163819 -0.019571364 4.278699 -1.6131452 -2.9699268 -0.52432734 -1.798856 0.6524379 1.8132262 1.6073246 2.196798 0.9669031 3.3331027 -0.50248516 0.59919775 -2.4956114 1.1484311 1.1876503 -2.7482178 -2.1193376 -0.82706857 2.7220478 0.19491017 -0.42793897 3.7647195 4.1437273 0.22251716 1.3312935 1.4300396 -0.8139899 -1.1557156 -1.7232987 -2.2418344 -1.8096426 -0.3103385 -1.0209796 -1.0347304 0.16538715 1.8718791 -0.487612 1.171874 0.25596112 -0.39069766 -0.17269689 2.2047267 0.36729303 1.5667845 -1.6830764 1.5078506 -1.6298625 -1.2444483 -3.6693487 4.6389656 2.5358367 3.4147334 -0.24379966 -2.5278301 0.13698329 0.037414268 -0.5772623 -1.2009721 0.2671274 0.006589085 5.897241 -1.2124195 -0.41385335 -2.570053 0.34642312 1.4385822 0.42405254 -0.05268935 0.9088646 -0.63620484 -2.7612329 0.15577954 -0.26310933 -0.9572804 -3.2949882 -1.937539 0.94597465 0.39784676 0.022079483 -2.5021713 1.2054763 0.89140975 -1.7195753 -2.1198328 -2.916701 -0.45993546 3.8572454 -1.7388124 1.1818744 1.1135472 0.18718192 3.558276 1.680301 -0.05430543 -4.0986133 -1.1571985 3.3104274 -4.4705195 3.5233538 3.1914363 -0.17504139 1.3445243 3.2267997 -0.5141649 -4.505136 2.2005281 4.044632 3.326572 -1.4362396 -2.2344189 3.3290133 3.5260966 -2.1998441 0.24887276 -1.1151558 1.9287091 6.2981925 -5.2403865 -1.6246942 2.572715 -3.7226431 1.9622643 5.3309484 -1.754036 -5.63726 1.5708953 -1.5932186 1.940558 3.680266 1.2687476 2.8489974 -3.8161962 -3.2564137 -0.844665 -2.4300516 -1.7144771 3.3298533 -1.5930835 7.459927 2.9132109 -3.50839 -0.5328285 1.46803 1.4787283 3.4990492 -0.31504995 1.157094 -1.6327178 4.2420673 2.0784392 -4.128542 -1.5962543 2.9894176 -1.2944742 -4.844117 -0.48860162 1.8193252 0.25275642 -2.7298844 1.6974299 -1.1113307 0.84504163 3.39918 1.2445878 0.14941889 -0.080614045 -3.2140188 -0.4980572 2.835185 0.7884915 -0.35891813 0.1145392 -1.8584228 -4.5474224 1.4418074 3.7991638 0.32024208 -0.6341202 0.5520222 -0.3031954 2.7369916 2.6953757 -1.0763135 2.1615613 0.5108958 -1.3836632 1.8825047 0.74344915 -2.83744 0.9087484 1.981578 -1.7382991 0.9799792 -1.9164634 -3.6986685 0.59282345 -5.5436983 -0.39019006 1.6370423 0.64397734 0.6172451 -1.76065 2.0042517 4.3232484 -0.14421004 -0.87416893 -1.7733626 0.6508005 0.61140287 0.31038475 -1.0683615 -0.7410914 0.57283187 -1.7320038 -1.176024 -0.0658223 1.0078062 -1.576724 1.3900667 0.052491184 -1.9818032 2.099708 2.448267 2.8524106 1.6750419 -0.8720674 -1.3861992 -0.81919646 1.6535257 -4.117946 0.11563114 -2.6274128 -0.4842775 -2.4886878 -2.8221684 -0.25571382 -1.1381077 -1.1876409 -0.27122003 0.7331246 1.0545243 1.1484991 1.1255687 -0.9760519 1.7617947 4.4950657 5.4813347 0.07704103 0.9300969 0.143551 0.23606473 -0.053075567 -3.6196864 -3.6029644 -2.4541035 1.6759887 3.280274 -2.0478024 2.736008 -1.5243303 3.1334412 0.7157283 1.6566085 1.0579721 3.9059625 -1.221473 2.1658812 -3.1893501 1.3865803 -0.72615767 1.6455997 3.3639526	2-hydroxyethyl salicylate is a benzoate ester obtained by the formal condensation of carboxy group of salicylic acid with one of the hydroxy groups of ethylene glycol It is a member of phenols, a primary alcohol and a member of salicylates. It derives from an ethylene glycol and a salicylic acid.
132282050	3.394596 6.488058 -3.414074 -2.2407203 -5.5346704 -4.9055424 -6.7584486 -0.23894021 4.772085 4.517576 6.826699 -4.2006254 -2.9705145 10.721756 0.31474584 0.25141907 9.362466 -0.39979815 -8.82222 4.609675 -3.6414998 -10.237539 -11.1867075 0.9875992 -7.035617 -1.5500104 -2.2054546 10.971561 1.0316455 -4.5661407 2.6111393 -4.875928 0.44024742 6.2198105 9.178443 0.45841253 0.2189691 5.111431 -4.320583 -2.4775646 -6.4149246 2.84271 10.076579 -2.3853605 -0.6643305 -5.3250246 3.6880481 -4.894926 -3.132955 0.5477837 8.391956 -5.724256 6.2535 0.8477999 1.5789258 7.6558714 -3.4939005 4.2587085 -2.5926769 -0.42914158 7.7705307 -5.545329 -4.9373813 13.0348015 -1.7978712 -0.76217693 5.7248573 4.615943 0.7754129 0.07673815 -4.4950056 -0.5460968 -2.7976036 -0.64566946 4.0933566 -2.6428878 -2.0349777 11.207466 6.724036 6.5536656 -2.798864 -1.5276626 2.6274889 7.844318 0.18812022 -7.90415 4.9672127 -3.7075777 15.34589 -5.327517 -0.049226075 -0.9195343 -3.7611895 -0.06478376 -9.153044 5.618887 1.2739222 2.2297008 -3.9170098 -0.5383062 3.7717175 -8.098168 -9.798231 -0.4929372 6.3277307 4.8572984 -3.366868 -6.1216197 -4.241656 6.173073 -5.7313447 2.739657 3.99606 -1.2734259 8.831658 -2.7355912 -4.107459 -1.7540191 6.961555 5.2971706 1.5941037 1.010738 -4.6535482 -0.60750175 7.0236206 -11.6591625 9.550478 4.184066 -2.4296432 7.6202674 1.2948104 0.5039897 -10.31758 3.8600667 13.153458 5.0180416 6.317554 2.6321073 7.0048127 6.1439266 0.013407022 -0.17678058 -0.6280352 2.1723454 0.96886355 -5.683248 -5.656778 6.799086 -4.849111 -3.8853328 -1.6803732 -1.9324025 -7.940711 2.5710812 3.8202925 -1.0144205 5.3084617 2.7995012 1.6624682 -3.0179055 -5.3181663 1.634417 -5.8547616 -2.5032973 -5.5905614 -3.0432901 13.889736 3.1989553 -9.24545 -5.1469536 0.7439462 4.530808 4.9487586 -0.5628025 -3.8696878 -2.4588976 0.22441551 5.376635 -0.60971785 5.034705 -4.801174 5.2292943 -9.658878 -3.5687447 2.0553038 -0.028135478 -5.512484 5.098695 2.4771748 1.5014176 7.373812 4.342871 2.1515257 -1.9782369 1.5631505 -0.77333075 7.7369885 -1.9119191 1.8138337 5.1554055 2.321675 -1.6816947 3.1025558 10.575314 5.4674196 3.648435 3.957862 -2.8327029 4.0549226 5.968801 1.5627311 -2.639478 -2.6102319 -6.415226 0.6160351 1.8540862 0.7110436 -2.8567317 -1.9799119 2.717992 4.9779963 -7.042508 -2.5165477 -1.1530235 -1.8200274 -8.263118 -0.0367271 -3.432387 2.154969 1.8676586 2.5694795 1.3902806 7.8546863 -1.1731479 3.5280287 3.4131305 -0.14267205 1.339082 -3.2469778 -6.0940876 -4.410693 -6.021071 -8.913286 3.2097158 -2.884002 -3.9868665 2.8872707 4.76057 -6.0145745 -8.247999 5.0269256 3.7200644 1.3676218 2.410277 -1.0288944 4.390106 5.338107 -2.6620765 1.333085 -1.0223348 -5.892821 -0.31133172 -3.5686772 0.48761564 -5.253543 -5.2346406 0.11486122 -0.9290245 4.599102 -0.2920041 2.6638694 -3.8576458 -0.80066866 8.841058 8.488978 -3.4934 -0.016620338 3.3016205 -5.4921026 -4.3028183 -13.674265 -3.163337 -5.3968897 5.9449744 2.3976922 -5.7244835 -10.496931 -0.6269611 5.9384775 2.948582 4.380169 -0.60365474 12.653417 -0.40853822 0.860657 -12.50389 2.5860913 -2.4709523 0.7008227 7.1901054	Jaconine N-oxide is a pyrrolizine alkaloid that is jaconine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is a diol, a macrocyclic lactone, an organic heterotricyclic compound, an organochlorine compound, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from a jaconine.
24778815	6.928401 10.865465 4.9145584 -13.285158 7.0804663 -11.1208515 -5.728405 11.571232 -9.649239 7.934649 15.229456 -15.431792 4.2868705 -1.764524 -2.1497874 -10.009497 -2.361059 11.998288 -22.62794 0.006480761 -10.060091 -8.927137 -0.2904299 -23.096992 -9.023313 15.076423 -0.65828013 20.312538 -12.62182 -13.938116 0.8842114 -11.020238 -3.8816135 11.036829 16.751947 12.792533 -8.818462 30.544598 -3.350953 13.2828245 -6.083136 -16.34353 -3.9752097 -7.6402116 -22.434946 1.6267588 -1.1117194 4.720835 -1.5716486 9.249827 17.693722 5.281651 14.089609 8.795968 12.700184 -16.361174 2.3745036 -3.4625108 -2.1323576 -8.573668 -2.412113 -21.898186 3.533422 25.164295 10.703713 3.227251 0.48359472 -4.4442873 10.849264 -6.302136 -0.5262651 -1.1955085 -11.697568 12.993691 -3.162834 3.4241936 -8.002252 12.702578 4.0730042 6.1418467 -12.682976 -2.8240397 -0.00826332 13.1705265 3.0187967 -0.44052202 9.58953 8.336658 25.924202 -12.115366 2.6609502 12.091707 14.282447 -3.7709312 -2.4957695 -0.5413424 8.3538475 -1.2101504 13.17753 14.635665 12.112233 9.786184 -8.877332 -1.2810452 -21.940851 8.934131 4.068433 -2.9361863 9.321123 21.958097 -11.918666 8.321182 -19.992249 -3.3962216 5.948488 5.3916616 -5.1212816 7.306702 12.535485 17.425447 26.193386 5.034714 -14.353155 -0.38574955 9.413556 -37.867348 19.761892 26.18732 2.9198449 17.643644 23.176569 -15.15212 -9.887046 9.747316 15.92061 -2.4477637 10.571899 6.208302 29.062063 2.2704217 -13.727518 3.0081398 0.13893735 9.1486635 25.327158 -31.56799 -7.0463014 25.125874 -18.813414 2.4548645 7.951175 0.7288233 -18.8705 4.4950643 -11.043134 9.764385 10.968917 23.64745 33.030178 -3.097318 -21.109634 8.113784 -13.914048 -15.703884 17.914124 -0.26810518 12.055927 21.395813 -11.568111 16.324188 13.39122 21.271017 -1.8648204 3.787808 -4.898324 -1.9473927 32.741882 10.078845 -22.29315 -25.356125 2.8934708 4.461725 -10.777864 -2.174954 14.928235 9.204127 -6.871825 3.2075243 9.166511 16.64388 7.6817646 29.601578 -4.073043 -2.8535604 -0.85068166 1.5753782 3.3574793 14.232792 8.497574 4.24451 -16.163843 -2.7421088 7.296636 6.994312 6.906168 -11.705265 1.8932047 -0.3019986 2.7050014 4.206709 -10.696955 -2.5340886 8.843142 -18.133442 -1.9905527 -0.6014423 -11.502234 -1.2002337 22.03802 -6.3086934 -7.4813766 13.212253 -12.283285 8.651892 -36.442833 1.8340955 -11.852381 0.0067799315 -10.388677 13.053064 4.8722057 7.345917 -10.82645 -12.553636 4.5084743 1.9279773 25.504227 -1.4825395 -11.493478 0.084746644 -1.7497095 -3.8537247 7.704999 -7.5190268 7.6733985 6.203917 3.8297427 -3.2770302 -6.085165 15.964698 10.5556555 0.97736835 -0.35576895 2.0039985 3.5742977 -4.766953 12.1635275 -15.8454275 -13.42265 -9.881191 6.3384905 -11.949317 -1.2714102 -11.267469 16.515337 -0.56087327 1.5449319 -12.847293 15.395593 -7.4424977 -11.484342 -5.873638 6.848374 4.262262 5.2418466 24.93959 -7.5272965 -11.720003 14.697299 -8.889204 -7.5632906 -3.392451 -9.438857 -3.867176 17.498407 8.48995 6.2227964 -5.806698 11.847879 9.4941845 18.821726 6.9383683 13.032083 -3.271401 11.424669 -14.918904 5.9056373 3.585025 8.633659 11.998236	1-octadecanoyl-2-[(11Z)-octadecenoyl]-sn-glycerophosphochlonine is a 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (11Z)-octadecenoyl respectively. It derives from a cis-vaccenic acid.
13751905	-1.2952455 3.840909 -0.55570316 -2.8345518 0.851429 -3.8233223 -2.8555374 3.6845462 -4.346878 3.2672887 3.3836086 -2.3088927 1.5497658 1.1008738 1.6730102 -2.9656408 2.1489582 0.76074934 -4.9545093 2.2125356 -3.650535 -2.1120076 -1.4184875 -4.8182235 -0.26491585 0.70595074 1.6041379 3.7021594 -1.6472479 -3.811732 -1.845684 -2.335974 1.0333226 1.9011819 1.0716423 4.276686 2.2280648 2.8015873 0.075647205 2.6084177 -2.2051833 -0.59813845 1.5575925 -1.3710469 -4.1258698 -0.4168122 3.388155 -1.2255554 -2.0970545 2.2768397 4.3270636 0.96916246 3.224641 1.8481929 -0.29135358 -1.0214124 -0.80305374 -2.750242 -2.181374 -0.18603855 -0.1381115 0.0035271049 0.886322 1.58369 -1.1799237 2.5393794 -0.5654876 -0.13878414 0.5991502 0.23159349 -0.13886511 2.680451 -2.6467488 1.6043392 -1.3036491 -0.09533414 -1.9687666 1.573092 1.3645169 3.651134 -0.69442725 -2.8647313 0.7843007 1.1777122 -0.32619125 -1.0193403 0.8091227 -0.9935799 2.881623 -0.9788554 -0.46651363 -0.8085933 0.6988911 1.9156209 -0.02020076 -0.31469274 0.0056218356 -0.9231852 -3.3341873 -0.70351946 -0.36591345 -0.14240219 -2.6766565 -2.204775 0.7263561 0.22345304 0.27382347 -2.5398433 1.4285359 1.6128675 -3.0234787 -2.8560033 -4.7061496 -1.2387763 1.7145495 -1.979695 2.520291 2.1675336 -0.23608668 3.604645 1.3875059 -0.40374538 -2.2965853 -0.81683755 4.1855154 -5.0837708 3.2705667 3.778066 0.554922 1.2407222 4.898946 0.020157674 -3.6293554 2.662736 2.5745997 0.24049206 -1.4214382 -3.1322694 3.3929605 2.1510727 -0.6218983 0.005670622 0.39528847 4.1138067 5.406613 -4.7286706 -0.3204346 1.8626692 -4.52155 1.0457761 5.394076 -3.2765331 -5.933108 0.7856225 -1.243779 -0.21010625 2.663244 0.44672978 3.4325519 -4.679558 -3.6234403 0.6835644 -2.313551 -2.4735434 3.355468 -1.9071988 5.14284 2.5208473 -2.541172 -1.3221401 -0.74542534 0.32140487 3.2620413 0.0629065 1.6370008 -2.4848595 3.7878153 0.24338412 -4.784189 -2.858389 5.451804 -0.38017264 -2.8524806 0.82337457 3.4177136 1.2414515 -3.5964136 1.0626024 -1.4880713 0.26854408 4.790553 0.5368499 0.4533707 -2.0220866 -2.8009236 -0.07825723 1.9682657 1.673167 0.43649885 -0.6080219 -1.884128 -5.001974 1.5963076 1.9687706 -0.56353325 -0.025844488 1.2254463 0.14405051 3.3197153 2.268777 -0.3982439 3.7841477 2.3622224 -0.7482942 2.7336202 -0.32982764 -3.0917063 0.085255936 0.57477164 -1.7739496 0.82609504 -0.7446008 -3.7388015 0.04793513 -4.544123 2.1362438 2.7035918 0.046854973 -1.9759176 -1.1114159 -0.26553118 3.2252202 -0.78554755 -1.704497 -0.43765146 0.32918972 -0.07897875 -1.3904322 0.30507556 -0.25524265 0.3667158 -1.3671554 -0.68533206 -0.8979465 -0.1750594 -1.5885774 0.74718434 -0.5115171 -2.9497604 2.8972006 2.7060175 2.996492 1.8543637 -0.43944973 -2.368992 -0.94169056 4.383312 -2.7516086 -0.03883796 -3.3453722 -0.5536995 -3.2569535 -3.2600803 0.24734065 -2.731437 -0.59261125 0.37008142 1.4337263 2.3414922 1.7060013 -0.7768835 -0.3073671 1.9208646 4.2178493 4.8559813 -2.1524022 0.7596602 2.4403112 -0.10118887 -0.7724693 -4.8047795 -2.439272 -2.9580803 2.9200857 3.2276745 -0.8123095 2.883446 -0.10082966 3.7161381 -0.33755898 3.5277953 -0.15928347 2.8313215 -0.39887545 0.5946848 -2.143282 1.6816627 1.2010038 1.1972058 2.220131	Benzylpenilloaldehyde is degradation product of benzylpenicillin in which the thiolamino acid penicillamine and carbon dioxide from the labile carboxyl group have been lost, leaving a phenylacetylamino-acetaldehyde. It has a role as an allergen. It derives from an acetaldehyde and a phenylacetic acid.
9853362	-4.408054 15.609254 -4.4583106 -8.125002 6.583253 -14.881508 -23.765726 6.9021115 -13.848091 7.734105 16.988428 -14.403989 1.4096117 25.565632 13.205426 -9.346839 4.9888625 3.4277947 -19.156734 12.653764 -9.110125 4.2498612 -0.86216974 -11.622171 0.20912707 -3.2406962 -6.5248423 12.969138 -4.6515536 -11.035598 -2.5092015 -0.20481178 6.6935887 5.2046146 -2.6907573 9.711914 10.334024 3.0244653 1.80706 -4.259797 -6.5396323 7.3200297 4.6441545 -7.878277 -4.7584443 -7.694166 22.89896 -14.750017 -1.3215712 0.6455733 18.46706 -0.28238976 7.897754 5.5322328 -8.112038 -0.98457646 -9.70355 -14.2183075 -16.322693 -0.8492452 0.85458773 -2.0439143 -4.4383755 4.5376363 0.07775681 4.9125447 -8.072301 -2.1225924 -6.6140795 11.582107 0.38624492 3.3067045 -4.719646 1.8814006 -5.0316987 -0.83229756 -10.43081 17.735985 14.650836 18.52883 9.265017 -8.317373 6.078772 1.622297 -8.796642 -2.4541674 4.0289073 -8.941614 21.57593 -5.511731 -6.909407 -23.15462 1.5808066 -1.3313594 4.3906803 5.14211 -1.5187865 -0.37757212 -14.728124 2.8000839 -8.548751 -10.600005 -10.849821 -5.218417 7.79971 4.6446466 3.7439647 -12.351327 5.089468 5.7870307 -5.456458 -9.140846 -13.089971 -10.008164 18.312244 -7.980789 9.397452 2.798837 1.7184157 14.045085 6.8168464 -6.2121353 -12.081053 0.5204314 22.64435 -17.221853 12.667168 11.761939 2.4077806 2.4542565 12.088147 1.9106455 -18.722595 3.6285949 18.070118 10.01282 -6.2743587 -15.892821 -0.34846982 12.855372 -6.4858174 2.1218975 1.6843102 7.677677 25.677856 -13.881536 -5.2997804 2.6479125 -14.608581 6.079446 28.612627 -16.953035 -31.254242 5.1134176 -8.936573 0.3275753 4.1068735 -1.07606 3.2179682 -21.816399 1.4253768 -2.558565 -13.0730505 -3.750084 17.040047 -7.536703 26.316885 8.226317 -3.6380985 -6.9447494 1.7308893 -7.7201977 18.51228 -1.7617896 12.741375 -8.272546 9.642145 -2.744882 -15.13006 0.79351604 19.813932 -0.07651821 -10.940007 -8.6433935 11.016983 0.020542577 -20.863188 11.701715 -6.116282 -0.75237983 21.331432 -8.562776 -2.6547928 -7.516143 -14.279639 -7.5378256 5.972379 -2.9300203 -0.2598379 -0.9243987 9.653575 -25.915932 3.1225128 5.5971847 2.3259814 6.7816777 0.6770109 -5.7485857 20.09796 9.159182 -4.307802 22.59569 7.959313 10.459834 13.155995 5.729655 -4.619084 12.632591 -3.480524 -8.576795 9.684707 -30.646738 -15.932108 -11.15503 -17.876867 0.031858005 20.451166 -11.496063 7.6180425 -9.841858 3.936395 24.06166 8.468315 -5.2365446 -6.2573266 -0.8869643 -9.640034 1.6695671 4.0183654 -1.4596164 0.6490915 -18.566824 -14.754298 0.7302384 -4.1068764 -6.2281475 13.696988 -1.0606667 -13.252527 6.0264635 1.1218604 18.704565 19.735146 -4.3990345 -9.959952 1.1848782 7.660599 -9.536959 0.84172165 -19.651663 -4.631886 -5.0472527 -18.39479 11.989705 -16.775547 -4.751953 -11.524432 4.7860785 -0.4260783 15.123389 7.457716 -5.8472586 5.8083453 23.413826 27.009459 -13.656326 10.108132 14.394849 -0.45383817 -2.4293215 -15.60122 -19.728558 -14.846892 19.821896 10.576006 -5.746261 15.110456 -4.5609393 8.734367 -2.203511 3.4801328 6.1907387 16.398458 -9.295596 8.722964 -9.138927 0.15428382 4.828906 1.9754571 10.769402	Tetrazolium blue is an organic chloride salt having tetrazolium blue(1+) as the counterion. It has a role as a dye. It contains a tetrazolium blue(2+).
97290924	4.7268877 7.160313 -3.2274408 0.5608552 -3.618396 -7.0114193 -12.126399 -3.654472 0.47949257 14.107758 10.139286 -4.571258 -4.467281 16.267977 -1.102066 4.764812 17.140844 -6.602963 -14.624296 10.626958 -17.720789 -7.8165627 -4.9164786 -4.5616636 -14.9638605 2.7966993 3.124911 17.252941 3.7529979 -4.730752 -2.9495776 6.9670906 1.9816257 10.77747 8.838923 -0.12699959 9.15134 4.158004 -8.845133 -0.1791065 -8.960657 -0.26031855 11.542331 -0.997753 -6.0076766 -6.024226 7.1333065 -5.3575315 -2.0819323 4.005394 7.5475736 1.9863515 10.324017 -5.4473834 2.1252189 12.929791 4.385932 3.1676116 -3.1287158 -3.0605197 12.782878 -8.00657 -1.0433066 10.029294 -2.681767 -3.1674657 5.914279 4.5845003 6.311516 -1.6691328 -8.310645 7.351829 -3.8490994 0.7794919 2.213866 -8.440354 0.8624053 9.345171 9.802113 -0.61443734 3.4218562 -2.1967728 -0.83200383 6.421114 7.4759555 -12.263011 8.310135 -1.791933 18.737051 -3.062132 -2.5318174 -11.78014 -0.33013844 2.2161696 -2.7906318 7.257992 2.7779593 -0.26915842 -5.8776307 3.1946146 5.3667994 -8.650739 -4.3690825 -0.44736692 2.3167624 8.410694 -8.759815 1.4496217 -4.23411 11.142164 -13.354916 2.545547 7.2483673 -2.618985 1.3032923 -8.8916025 -9.431569 -0.26544166 6.1684766 6.07305 7.848806 -1.1980222 -8.503229 -5.459354 4.2280097 -12.392703 14.559251 10.197861 -5.7788334 13.742751 6.364509 -2.3047235 -16.748936 6.4607577 12.799356 6.175946 6.249475 0.98143584 7.7563972 5.890113 -7.0904837 5.126007 6.980585 13.2774105 6.431737 -15.180766 -9.571367 10.232203 -8.181658 4.084825 -5.029824 -9.389104 -4.8315077 9.276965 2.3475575 -4.032577 9.501941 10.64334 6.0379663 -3.3830156 -4.1734324 1.2878146 -8.285083 -3.236081 -17.654654 -3.7764544 15.1057625 -1.8173286 -5.270416 -4.6215954 -3.5054607 3.7273927 8.321145 1.6132393 5.4649563 -8.984576 7.74645 10.047139 -3.2641778 6.839355 4.401292 8.22016 -7.506734 -3.2100217 12.542135 1.1880897 -6.2133474 -0.03669601 8.328206 6.863133 16.413368 10.906741 6.423707 -13.986181 4.260002 3.8271198 9.163992 -2.384278 -1.006023 9.5126915 7.1346703 2.808373 8.563111 7.8306575 4.2611957 8.075156 -2.6001396 -5.252228 4.0706444 7.012749 -0.68472254 0.81866354 -5.257809 -1.0263169 7.2973347 7.8636155 -2.283934 -0.3416537 -7.9795585 -0.05383817 10.576592 -9.83955 -5.546904 -4.643437 -2.3605523 -11.631618 -5.790069 3.166202 2.719302 6.609139 3.483561 8.90567 8.498505 -2.329307 3.343719 6.6600595 1.6203315 6.2274885 0.7254214 -11.604195 -4.689205 -0.7586641 -4.6296816 9.37004 -3.2444806 1.1699094 3.0771043 8.031265 -8.1679 -6.341905 4.828903 9.696015 5.874551 4.5323653 -7.1267095 9.545336 6.974297 -10.046958 1.7998222 2.4209137 -9.07328 6.1465697 -5.96833 -0.8121829 -7.9424047 -9.234184 5.0589356 -4.7865214 7.2848544 -1.3489504 0.69782543 -0.8282621 -0.7271784 7.2166343 19.073729 -3.6905077 -2.5176067 -2.717455 -3.5129414 -9.577039 -15.409836 -0.8064615 -7.270032 3.5297878 4.200275 -9.00124 -17.12648 -8.722674 8.29007 9.008162 6.867171 1.4581326 17.43506 -2.6658454 -1.4259596 -17.788916 0.7395366 6.6654835 5.8601284 6.799167	NCS172285 is a 3beta-hydroxy steroid that is androst-5-en-3beta-ol in which the 17beta-hydrogen has been replaced by a 1,3-dihydroxy-3,3-bis(trifluoromethyl)propyl group. NCS172285 (also known as acts as NSC12) has been used as an extracellular fibroblast growth factor (FGF) trap with implications in cancer therapy. The stereochemistry shown is that of the most active stereoisomer, as determined by Mattia Anselmi (PhD thesis, University of Parma, 2015). It is a 20-hydroxy steroid, a fluorinated steroid and a 3beta-hydroxy-Delta(5)-steroid.
15134	0.19107288 4.1870813 1.3994819 -5.969941 1.4372174 -4.7491217 -3.429518 2.797533 -4.8479924 0.5096201 6.441105 -3.3751907 0.99479765 -6.8714933 -2.5608308 -1.9545915 -1.0279691 1.7375808 -8.157881 2.6290128 -8.935392 -4.562443 -0.91891795 -9.341427 -3.5141847 6.0942655 2.7469885 5.183328 -1.5593493 -4.440465 -1.5689737 -6.032015 2.3624182 8.128994 2.2914608 6.4910994 0.35607746 8.1533165 0.18894409 8.447185 -5.1276064 -8.015851 -0.47102585 -2.8525066 -7.140486 -0.8530698 0.15225552 -1.6961157 -3.3535788 3.3509002 5.4751687 3.9203928 4.808203 3.7593086 5.4521766 0.47360742 2.0350163 0.2214748 -1.1284771 -2.5656226 -0.31706643 -3.399131 5.128727 6.3854246 0.6309433 1.1424729 4.089553 1.2778664 0.733547 0.9415384 0.06264883 4.9872313 -2.4773238 1.8855603 -2.159777 -0.511088 1.6571648 -0.08841641 3.705721 4.3491297 -5.634527 -3.6636488 -1.5510824 4.520976 3.9516153 -5.1816697 0.62089336 5.6291475 9.202689 -0.45813733 1.0831366 1.8899139 1.1201329 3.5667725 -2.7380855 2.5676773 -1.2978891 -0.49445084 -1.2103868 5.1602163 6.701592 3.77731 -4.078514 -2.1502752 -3.1550562 0.53719926 -1.0158271 2.7026806 -0.54016644 8.794127 -4.437849 -2.867119 -3.8045058 -0.49821603 1.1060122 -0.9573663 -1.1876254 3.6521382 0.262892 4.321197 5.5855384 -2.4790077 -5.9167523 -1.4771637 1.8417792 -8.153419 6.9722986 6.4414153 0.9761289 4.485238 8.850787 -4.6693277 -6.225803 8.1658325 6.1737537 -0.8150988 1.1726452 0.24744879 9.875426 -2.8041725 0.019011497 -1.4792653 2.5249104 4.426568 6.4351788 -12.295883 -3.5137386 9.091958 -4.936554 -1.3159354 1.6818326 -0.39970985 0.4106208 2.5283952 -1.2650597 1.1045738 8.217826 4.127068 3.903357 -0.9954802 -6.113164 -0.8276739 -4.859927 -5.6926246 3.5005002 -4.487746 9.668602 5.10285 -7.177685 2.2909534 -3.3348656 3.955379 1.4434948 -1.6240864 1.3332839 -4.899138 8.99306 2.783452 -9.878841 -10.558775 5.1508737 0.8272282 -4.1464577 2.020008 5.648803 4.7462068 -3.5635865 1.5832369 3.979769 5.3632455 5.7054043 7.9598894 -0.77553463 -1.7356896 -2.713399 0.49383894 4.073643 0.5573598 1.3229046 -0.41738153 -3.9600284 -3.0594628 3.39775 4.2488627 -0.4603114 -4.191216 2.017467 1.9863029 1.6903118 1.3609959 -3.2303429 0.72619265 4.853754 -5.045442 3.387019 0.32994786 -8.202838 -2.1637182 2.6511683 1.8553517 2.923482 3.5507743 -3.801581 2.7512233 -8.746388 0.7029435 -2.7497125 -1.8782928 -3.1110373 4.5821705 0.6140014 2.6841123 -4.51231 -2.2384648 3.348846 2.2587786 6.5874248 0.8383417 -2.7816172 4.383627 1.9912395 -0.55458605 0.7131759 1.2110169 0.68529946 -1.8038613 3.3439295 -0.6767695 -7.518026 2.3308175 6.771036 1.7110838 0.9855347 1.4449149 -4.053886 -3.2312973 6.1660085 -2.4319806 0.94936985 -2.3133402 2.4141212 -2.8213906 0.9672665 -1.8594575 1.7424158 -2.6793752 2.7777 0.11548485 7.65162 -3.4824367 -1.6890999 -2.4194613 2.8084755 3.662103 7.1809244 -0.5134009 -3.0755095 -0.7697553 -1.6783596 -1.8163736 -5.7635818 -1.387603 -3.2631254 1.1891593 5.8926425 4.0700345 -0.893555 1.3416142 1.8432117 -0.37135157 9.329999 1.7061076 2.4073608 -3.7463045 3.382386 -3.9797678 3.965268 3.9117007 4.747815 1.6241344	WIN 18446 is a carboxamide that is 1,8-diaminooctane in which a hydrogen attached to each of the amino groups has been replaced by a dichloroacetyl group. Inhibitor of aldehyde dehydrogenase 1a2 (ALDH1a2). Inhibits the biosynthesis of retinoic acid from retinol in neonatal and adult murine testis. It down-regulates sex related genes in zebrafish. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is an organochlorine compound and a secondary carboxamide. It derives from a dichloroacetic acid and a 1,8-diaminooctane.
6344	0.24776962 1.0249203 -0.69944966 -0.11652531 0.10893634 0.3364897 -1.4845257 -0.6444411 -1.1553198 -0.34874952 1.8574269 0.07539768 -0.29531458 -0.79641145 -0.20083697 0.47078735 -0.062936105 -0.1611115 -2.1145022 1.204986 -1.1426462 -1.1851301 -0.6361413 -0.18898149 -0.8456125 0.5243732 -1.1052921 1.0829344 1.2401012 -0.992425 -1.055949 -1.1544319 0.9949982 1.3451602 0.45831966 0.7583156 0.3707156 0.76099837 0.9059347 -0.2562622 -1.1360593 -1.3976039 0.6167411 -0.931092 -0.058113933 -0.2724449 0.4832569 -1.5955135 -0.8224463 -0.024310268 0.3117879 0.102908224 1.2412022 0.4414732 1.2271823 1.8163707 -0.9487413 -0.3007831 -1.121225 0.1217781 -0.12390773 0.22134846 1.0660558 1.4803045 -0.15772355 1.0356843 0.70900226 0.06981299 0.09176715 0.4049646 -0.063991316 1.8040402 0.1438942 -0.46161735 -0.2613243 0.23053795 1.118185 0.70722115 0.990796 0.78729224 0.036949635 -0.020083819 0.5740326 0.10325709 0.105591856 -1.3251827 0.46890017 0.7873968 1.902551 0.48848078 0.6742841 0.06544286 -0.054805398 0.23860088 -1.124047 1.118104 -0.96286136 0.53988576 -0.364001 0.052719492 1.447472 -0.012286954 -0.98642987 -1.0860667 -0.013390258 0.216465 0.0629026 -0.0082015805 -0.3573197 1.3171471 -0.055144798 -1.4623364 -0.2160568 -0.26549992 -0.53437895 0.33447033 0.03773512 0.7150451 -0.73802376 -0.10883561 0.11427143 -1.3309691 -0.92265797 -0.26597214 -0.28049713 -0.8170072 0.29796773 0.25362194 0.58010423 0.4769707 1.1594551 -1.4317183 -1.4350356 2.3435297 0.88295823 0.9356798 1.0886886 -0.036487594 1.1909468 -0.6634371 0.67980033 0.73354733 -0.033293087 -0.59823185 -0.069059655 -2.0077121 -0.74119043 1.2590412 -0.41201484 -0.38404834 -0.3942473 0.17150539 0.33402252 -0.48642302 0.45403028 0.39303088 1.6322429 -0.49857008 -1.1594874 0.20392145 -0.28449684 -0.18155807 -1.0372065 -0.48395255 -0.3953157 -0.9525759 2.285459 0.77146435 -1.4299015 0.5792996 -0.51107126 -0.10520897 0.61086816 -0.42127633 0.5568655 -1.4181578 0.75401175 -0.9381548 -0.8109516 -0.734149 0.5209768 1.1449103 -0.8694877 -0.23871541 0.5749129 1.038754 -1.3672758 1.1507771 -0.24171564 0.16499615 1.1871961 1.1618503 -0.013944108 -0.27666685 -0.40290126 -0.12376905 1.4001487 -0.5022781 -0.16476227 -0.28638667 0.031571433 -1.1464046 0.955506 0.3994841 0.6257694 -0.47450906 -0.43879652 0.5032292 -0.43760046 0.2963969 -1.3067187 1.1263338 1.4147954 -1.1767436 1.5621877 -0.72578955 -1.1693184 -0.8856571 -0.44044393 1.1091987 1.0084703 -1.0025481 -0.34373447 0.19715716 -0.22815761 -0.055779815 0.22887984 -1.9376737 0.6462139 -0.28295702 1.1381998 0.13747884 0.5740379 0.48394138 0.60521793 0.7494775 0.81353277 0.34874237 -0.83113164 1.3313588 -0.20611548 -0.36724797 -0.038362667 1.5446926 -1.2378323 -1.1405089 1.0511743 0.4949999 -1.5791743 -0.62628657 0.11942824 0.078555726 0.53989846 -0.3126451 -0.46823722 -1.0444416 0.44328272 0.74080294 0.13969375 -0.2195443 0.4871487 0.84333545 0.45645326 0.32318646 0.095146045 -1.0602803 -0.14279082 -0.869159 0.7246675 -0.04656599 -0.59210384 -0.5898152 0.5205519 0.24161738 1.7782533 -1.3259958 -0.08215481 0.34880412 -0.7536237 -0.32578483 -1.1087803 -1.1924409 -0.29226243 0.45027962 0.49013424 0.5688524 0.20856336 -0.36649358 -0.378748 -0.08875662 0.48681134 1.075015 -0.094015464 -1.3995944 1.5140909 0.8273647 0.8229893 1.5780417 0.0062466785 0.14556547	Dichloromethane is a member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40℃, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea. It has a role as a polar aprotic solvent, a carcinogenic agent and a refrigerant. It is a member of chloromethanes and a volatile organic compound.
101627374	6.247102 8.291408 -0.88771904 -4.327931 -4.9709625 -15.0102005 -3.0689487 0.11530444 5.9173713 9.674535 4.7369804 -9.23223 -5.9870777 10.749935 2.0679493 -0.4772616 11.556032 -5.9703236 -17.407309 11.428028 -10.706257 -13.086005 -12.613489 -5.0220504 -13.391726 4.4184036 2.8429897 18.454464 -1.1005373 -8.076994 1.3677641 3.3586116 -0.05390981 11.278783 18.314661 0.6255003 -3.8181438 8.780056 -3.6239858 2.715109 -11.311927 3.7098186 9.764694 0.38152635 -4.3744764 -2.0433369 2.992939 1.0875679 -3.4246693 14.241853 7.902968 -4.4729233 8.69115 -0.36262023 9.093243 6.906071 -0.4271673 10.210988 -2.7469232 -0.8362234 7.8865566 -11.643468 -1.2749953 14.288777 -7.955433 -1.2017525 4.553682 5.985265 4.1527634 -7.308047 -4.7325187 5.807123 -9.629899 0.8353208 3.4789815 -9.927904 -9.883864 14.012731 3.698293 6.312765 -7.750838 -6.0987425 -2.8593712 10.096723 5.7894034 -10.073209 7.1449323 -1.9604368 15.163456 -6.7075677 4.1535053 -2.4795504 -4.0731144 4.912623 -3.6033792 3.4207902 0.6906688 1.3869793 -3.8055663 -3.6158335 4.7033916 -9.697201 -14.6099 0.06239593 8.465684 7.085753 -10.904384 -7.8825803 -6.8402476 10.562797 -11.673673 4.7316637 6.993261 -0.89524543 11.129559 -10.586087 -1.5131857 3.5847068 9.920117 11.616259 7.2933917 4.6833363 -8.759975 -5.162679 8.815603 -18.862183 17.210468 8.412011 -11.51368 10.127843 5.060329 2.3460822 -14.391241 8.088706 16.284142 3.4438138 8.634589 3.471537 16.53786 11.264362 -9.942702 1.1175926 3.0271058 7.050425 9.503756 -9.517187 -10.326417 12.69262 -9.802219 2.446277 -0.12500215 -0.91142315 -9.220832 3.20124 5.681383 0.5800381 13.957244 8.322036 14.728254 -4.956065 -17.439798 1.8855296 -9.784142 -4.896325 -10.322429 -5.4573603 22.198883 5.811989 -9.161989 -2.849378 1.5279758 7.4423165 4.983337 1.4053069 -4.3415356 -2.3783648 6.548289 14.551536 -5.716298 0.1990436 -5.4803724 7.1180444 -11.705685 1.0351167 7.1799655 0.1911552 0.55490685 -5.32689 4.85145 4.276084 11.752735 10.380331 6.67366 -4.835307 2.0724533 5.447917 7.8932076 2.8020751 4.128001 3.9214172 2.7958767 2.508448 8.994909 13.70705 6.4337664 5.5329003 2.9370909 1.4424729 2.1015 10.346345 0.9615152 -3.2760108 -9.480331 -8.145882 1.9694104 5.8063555 -0.79231745 -6.4440727 1.5832716 -1.664227 3.5192034 -6.204972 -6.1043096 5.271095 -1.721279 -10.801577 -9.005704 3.6659975 -0.1180586 9.36986 -0.43674564 -0.32935983 4.4201393 0.26665604 1.8408009 4.985112 9.631886 1.1814795 -5.628243 -9.882559 -8.033544 -2.8640547 -4.6362906 2.7177212 -2.6532025 -0.85163325 -0.5247381 2.4829156 -5.3935075 -7.008368 6.601028 1.5997566 -5.330214 6.0566206 2.5068717 12.151399 7.605639 -11.030367 -1.8683889 4.153345 -8.788667 -0.702981 -3.5532937 0.38888854 -4.739809 -4.355805 5.0826597 -2.5390499 10.362852 -1.9105673 -3.5796983 -1.5743141 -1.873973 6.7714534 15.277713 4.637066 -3.0025089 -6.56075 -0.6468024 -5.5078783 -9.140459 -5.3679676 3.3975227 -0.30754903 4.428902 -12.022049 -14.46204 -4.793818 15.554332 5.113294 6.114496 -5.4486585 19.51611 -2.447763 -3.0086389 -18.333965 0.19442657 -5.669839 6.6709843 6.951013	Lithocholic acid 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is lithocholic acid having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a human urinary metabolite and a rat metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a lithocholic acid. It is a conjugate acid of a lithocholate 3-O-(beta-D-glucuronide)(2-).
173570	6.5397673 9.097714 4.131704 -11.848875 8.944939 -8.958319 -4.3745127 10.997451 -8.516101 6.2054205 13.188205 -15.053945 2.2937086 -1.3589408 -2.413021 -8.906491 -4.8895187 10.136802 -20.206135 -0.489164 -10.754803 -8.856087 -1.0485644 -21.93599 -8.071743 14.825062 -1.4681445 17.85977 -11.411249 -12.010667 1.244683 -9.586341 -3.1212656 9.782569 13.858937 11.079739 -8.890908 29.351877 -4.294662 11.152 -6.666495 -15.225397 -3.3645704 -6.668356 -20.078302 0.45222282 -0.85979545 3.6161535 -0.36624324 8.700631 15.899406 3.685011 12.546734 7.181655 11.8101845 -15.3875065 2.9101362 -3.69916 -1.9683101 -7.794582 -2.9867322 -20.716927 4.5479946 23.407408 11.062746 2.756756 -0.5289422 -5.4395247 8.718345 -4.174584 -1.8083385 -2.023667 -9.772017 12.526317 -2.9960377 3.6581635 -6.6838546 11.763115 2.3276312 5.116713 -11.813659 -2.9565747 0.15903549 10.733625 2.0668046 -0.5571916 10.154049 8.217913 24.941969 -9.673038 1.8721159 11.340844 11.976374 -4.1092725 -1.8265319 0.03308642 7.612972 -1.6997538 13.164109 14.883633 11.711552 10.009459 -7.2720585 -1.0550917 -20.307787 8.167228 4.8977304 -2.1114388 8.025834 21.088993 -11.649953 8.380192 -17.82382 -2.5384378 7.170091 4.0723877 -3.123809 5.912105 11.162961 16.26551 23.859802 5.43624 -16.953783 -0.1770678 7.2806425 -34.139057 18.121553 22.862856 4.172646 14.926925 21.387592 -14.116396 -8.892082 9.800839 13.965636 -0.9668404 10.413823 6.1671777 26.789167 0.29378197 -13.18874 3.7950816 -0.1358999 8.152401 23.691002 -28.008934 -6.586772 24.05036 -16.81003 3.230339 8.832756 1.5691009 -15.690897 3.9988666 -11.407465 9.835516 10.872472 22.371037 29.644478 -2.028811 -17.616554 6.1962814 -14.418907 -14.5308 16.692719 -0.018864006 11.538889 18.797935 -10.151358 15.448791 13.673328 20.173988 -1.3930595 2.070258 -4.8955274 -2.594663 30.640278 9.151812 -21.04235 -24.743425 2.1257672 4.321146 -9.689451 -3.0688064 13.844058 8.852813 -4.9399476 3.2427006 8.158206 15.099057 7.59288 26.577602 -5.1852465 -1.9791986 -1.436044 0.57134247 0.55881023 13.373744 7.5233026 3.5245442 -15.816594 -3.297035 6.2811007 6.929607 6.6181436 -10.808334 1.0290715 0.17201428 0.9932227 4.283506 -10.175905 -4.1193914 7.537729 -16.211237 -3.3881621 0.8674721 -11.611178 0.93333864 19.73649 -5.437153 -6.421939 10.029065 -10.592459 7.070605 -33.14222 0.4854107 -10.355925 -0.6754126 -9.098404 12.136976 2.892922 6.7883577 -10.385523 -10.814226 3.304309 1.3664336 23.137829 0.034055818 -9.901056 2.1151648 -0.39589232 -4.0121202 7.9310274 -7.1505933 8.584064 5.7191143 4.618153 -3.84961 -5.0440097 12.693659 7.9371986 0.8935038 1.1263394 1.8044064 2.3762121 -4.055976 9.061747 -15.493597 -12.2182455 -8.959755 5.3137426 -10.112704 -0.47865236 -10.791728 16.888798 -1.2346932 0.14625801 -12.78111 13.226599 -6.1544576 -10.753993 -5.6620526 6.8931613 2.941858 6.3075466 22.128866 -7.1868014 -12.50812 13.339877 -7.525634 -5.1601586 -5.969733 -9.020071 -4.357605 16.590313 6.2538238 6.1653357 -3.897234 10.189847 7.8830185 17.173416 6.9818897 11.962159 -2.9287832 11.122524 -14.805141 4.5357833 3.3908422 8.485647 11.620135	1-hexadecanoyl-2-hexadecyl-sn-glycero-3-phosphocholine is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at positions 1 and 2 are specified as hexadecanoyl and hexadecyl respectively. It has a role as a Papio hamadryas metabolite. It is a phosphatidylcholine O-32:0 and a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid.
6109346	-1.3627189 6.924872 -3.8310468 -0.9463085 -2.3428519 -4.0182877 -3.1504855 2.7526278 -1.9738872 -0.27946693 4.73147 -5.598591 3.7956014 10.683285 2.0351741 -2.3328257 1.1473582 1.216841 -9.879311 3.609436 -5.0143833 -1.8053734 -0.6500144 -5.4141426 -2.7420793 -2.6438391 -0.1824497 6.4370027 -1.1954488 -4.791854 -1.4917698 -2.6950917 2.3802161 4.233065 5.4731054 5.229646 2.5692213 0.81166106 -0.7480775 -0.610129 1.8197626 -0.26145065 0.25577828 -6.011498 -4.047981 -1.6458311 4.076758 -0.25922194 0.61129224 -0.4263078 7.1102715 -0.7955595 1.029726 4.323175 -2.070538 -3.756685 -0.4728711 -5.4639173 -3.474911 -0.31667957 -2.711387 2.2720807 0.5011486 4.2459083 -2.1123724 3.8215735 -0.8259128 3.8735158 -0.74130344 -1.8209397 1.2667377 4.1221476 -4.8431654 -2.8305576 -2.0912507 -1.0266739 -5.025368 7.2531247 6.0605617 7.4111147 1.4614689 -3.4850721 3.4953463 4.198409 -2.8268495 -1.4002466 1.8597577 -2.150763 6.147061 -4.4207144 -2.8531575 -3.642201 2.0753489 0.72481495 -2.2657502 3.241312 0.07834925 -0.16870895 -5.50195 0.48492777 -1.1810101 -3.6833959 -5.342495 -1.905485 3.8910828 -0.32397223 2.625377 -2.0749352 0.13410187 1.4693162 -1.785329 -5.1574125 -5.59943 -4.25022 2.8906074 -1.0976683 2.6810489 0.5382097 1.6699548 6.1438546 2.1806915 -1.1999784 -5.73886 -1.6984884 6.588276 -6.2783 6.3118815 3.0224593 1.7887619 2.7262926 6.594585 -2.9434717 -8.772004 0.40362647 7.413289 1.428687 0.3871998 -3.1033154 3.4337168 6.809892 0.2998562 -1.3755311 0.25529557 5.342547 7.71005 -2.8117537 -1.7617391 3.1612177 -4.622111 -0.896278 4.325226 -2.8045704 -16.951738 2.260918 -0.54619503 -3.6069431 2.9573522 0.16535121 0.8770498 -8.359875 0.17163263 1.8646312 -5.2183285 -2.8798158 4.311309 -3.1724253 7.416979 4.7692375 -1.4238579 -2.4523623 -2.4411108 0.10946365 3.7417257 -2.3984427 2.9692714 -3.2032278 4.1109924 -0.91091305 -1.0994798 2.375435 3.7570431 -1.1587111 -2.6338587 -1.864515 4.30304 -3.889841 -7.709112 3.5918152 -0.45494732 -1.9470329 7.8378615 2.9052472 -0.10114546 -4.552905 -2.9591193 0.0116395205 4.6532393 -1.601765 -0.79865813 0.039862476 2.1714091 -6.0943317 2.9863272 2.855157 1.3008633 2.2099814 1.9962852 -6.3645897 5.668379 0.4675367 2.5207446 6.687192 3.4112794 2.5752518 6.508531 0.932131 0.8475488 3.1439545 -0.9667246 -1.1582804 0.6591896 -7.871166 -4.8513 -2.8693907 -8.236624 -0.76494354 3.6950858 -5.6093283 0.4215511 -3.6002877 1.2859248 6.8464975 2.5134108 -1.9779205 -0.61517835 -2.7125793 -1.0755885 -0.19350119 2.2244585 -1.9187692 0.7255001 -5.9251533 -3.0070307 -1.5346448 -0.8670409 -0.75102806 2.5057943 -0.17826228 -2.5131016 2.5151591 4.1383357 3.7747793 2.5631623 1.8528776 -1.9877572 0.30652398 4.317485 -3.6559334 -1.266427 -4.148849 -0.9730425 -3.5085578 -8.110607 2.4391716 -6.5851083 1.7979312 1.2962921 0.072025955 1.2803148 1.6635447 1.5102763 -1.1392978 0.51991487 5.2544527 3.2693205 -1.7049099 4.6652155 6.2156 1.403192 -4.1676893 -7.5925403 -3.2725918 -5.4813514 6.075385 3.8513544 -1.2490314 -0.4723532 0.26750982 4.570082 0.31355873 -0.16164698 1.3945837 6.1985936 -3.3972964 1.288394 -2.5519984 0.23079962 0.642545 -0.29820648 2.4383273	Albonoursin is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which the two hydrogen at position 3 and those at position 6 are replaced by benzylidene and isobutylidene groups (the 3Z,6Z-geoisomer). It has a role as a metabolite.
86289897	0.33263025 7.8779244 -1.0172644 -4.257725 1.4063163 -12.458168 -4.3929534 4.8542533 0.0062674284 3.2082405 2.7897549 -6.4623 -1.594749 5.3157144 3.030666 -1.4822934 4.0485387 1.5943483 -17.094133 7.817817 -7.2626133 -9.3547945 -2.6131232 -10.635617 -5.3738546 1.1322021 0.4306991 10.991239 -4.004253 -7.0495496 -1.0409219 -3.601271 1.0159754 6.6772904 9.272845 5.710105 -1.4339457 12.56302 -2.8362334 4.137963 -6.380662 1.1794772 1.0090907 -2.3901496 -6.7255793 -3.1727157 2.2361057 1.7677395 -0.022226378 11.011877 8.350952 -0.114718035 6.6735616 2.980916 5.2125187 -4.702164 -2.0404122 -0.72819316 -3.4436324 -1.4072222 -0.7965488 -6.339652 1.3220826 9.953216 -1.7735764 1.8525681 0.25924546 0.7959831 2.2699318 -2.1221707 -0.41543618 4.7004166 -7.351239 5.391899 -2.0782614 -1.4500779 -10.371049 9.411705 3.777331 9.317358 -7.2293005 -4.728996 1.4649838 5.325846 0.7408236 -4.8383174 4.624602 0.31665465 11.922794 -4.3952203 -1.4146652 0.65047854 1.1919692 2.0908463 -0.53733224 -0.529162 1.7019576 -2.2630208 -2.7415247 -0.73858696 2.7824433 -0.828262 -9.112237 -5.179369 3.2418625 3.6022353 -0.8998322 -5.3231606 0.14989987 8.336829 -4.95032 -1.4371688 -5.371243 -0.6439713 9.70602 -6.204674 2.0298781 5.3709292 6.478401 9.095797 7.5529537 1.6585525 -11.072393 -2.7633429 7.586827 -16.257141 12.224711 9.605902 -4.2565484 5.6858625 10.072535 -2.5664735 -12.167828 9.179454 13.145737 2.0131428 0.86908376 -3.6112194 11.158717 9.102067 -7.318178 -0.44780755 -1.2531465 6.30406 17.08502 -11.864378 -4.8458138 10.630765 -10.812048 4.315593 8.577688 0.30615833 -13.579536 2.5466983 -2.849769 3.5509348 12.076962 7.4974837 13.179811 -7.095393 -12.134296 1.5551512 -6.6436114 -5.6515794 5.693041 -4.2900157 17.067333 8.833595 -8.454977 1.1325334 2.9234996 7.0763187 4.933686 -0.6428148 0.25044107 -2.248765 11.90177 7.687269 -8.442178 -8.147818 4.803122 -0.98896044 -9.177009 0.34211868 7.1243668 0.3008811 -6.9239893 0.4370874 2.9055302 4.229677 10.068774 7.278358 -0.7032547 -0.6803628 -3.237945 2.572595 5.24421 2.956913 1.7376504 0.6881176 -3.7676857 -6.540888 5.518647 7.9229913 3.0425787 -2.1569874 1.6492686 -0.5955462 4.3748317 6.5633416 -0.37355983 2.6694968 -0.59004575 -6.1854515 3.0573022 2.974269 -5.478404 -0.5708551 3.5366166 -5.481755 -0.9490781 -0.77807677 -5.4222746 3.265241 -15.147997 -2.0054667 -4.0337086 1.5896349 0.65487045 2.376392 2.303685 6.183153 -0.03909301 -2.8790889 -1.3121498 0.6967957 8.958288 0.41783905 -6.096812 -2.7591276 0.10208669 -4.3258905 -1.3587668 -1.0346886 5.107164 -1.8828195 2.1241386 -1.9877017 -5.3126893 2.4723225 7.3312607 4.505712 -1.1048334 1.6459534 -2.6759794 1.8136499 6.2859306 -12.241489 -2.0529099 -2.7043304 -2.5136387 -5.37143 -3.8513882 -2.2901897 -1.3303121 -1.8590369 1.6387067 -2.0147429 6.6579156 -0.95319086 -0.15687872 -2.2053726 2.2729719 6.463336 12.026936 4.1151347 -0.109131485 -3.5203784 2.125753 -2.2973444 -6.564207 -7.00591 -2.7394397 3.2980013 6.6344333 -5.8427463 1.1341319 -2.7372227 8.592311 -0.096464105 5.7423167 -1.0756223 13.115071 -3.6399248 2.614599 -11.272775 2.0366988 -1.6560775 4.9122214 7.4222074	Ibho#16 is an omega-hydroxy fatty acid ascaroside that is bhos#16 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#16 and a (3R)-3,10-dihydroxydecanoic acid.
91862170	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076037 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.0562177 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.106868 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.627506 11.929899 0.50187653 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477345 -2.034885 2.149269 -8.80338 -8.832501 -6.0497723 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675826 2.2456665 -0.8849634 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127227 12.198043 5.784292 0.05041632 3.8765008 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763754 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465324 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275759 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.68873054 -0.170643 10.499933 2.9981654 -2.3677132 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.3952417 -8.576842 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Beta-D-Galp-(1->2)-[beta-D-Galp-(1->3)]-D-Galp is a galactotriose that is D-galactpyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from a beta-D-Galp-(1->3)-D-Galp.
52928916	5.5459805 11.592032 3.8335726 -11.45192 2.821072 -10.790905 -5.0530696 10.736475 -7.8244677 7.225678 12.237695 -12.8308735 3.3369143 -4.3692327 -2.7351334 -7.181514 0.48306745 10.970348 -18.254515 0.84452367 -9.164181 -6.0783896 -0.6350996 -20.52034 -6.622587 11.394464 0.25967807 15.903423 -10.740355 -10.074075 1.221127 -7.867534 -2.4648068 10.047648 14.433471 10.0421095 -6.9915724 23.621151 -2.9769807 10.55737 -4.9455085 -13.06563 -2.7527688 -7.0606556 -18.860786 0.4151619 -2.8303435 5.791688 -2.2449768 10.202536 14.588373 6.6199474 10.600545 10.142465 9.88496 -12.859164 1.7765722 -2.706333 -1.5444362 -6.8045692 -2.6089907 -18.873234 2.8603072 23.609077 8.962414 2.245332 -0.19162828 -3.0869493 9.772862 -2.9671144 -0.084106565 -0.91778946 -11.013095 10.942098 -3.4918196 1.7323365 -5.1876926 12.018575 3.3250022 3.9381745 -10.722165 -3.113359 0.21781926 11.686729 2.7305267 -0.2816522 7.7663016 6.572961 21.965696 -12.228575 4.0513086 9.771319 11.34052 -2.4059548 -0.6137893 -1.8079435 6.787171 -1.8096151 11.40094 11.233037 10.918193 8.445968 -10.15788 -2.0874267 -16.676035 7.2641497 3.6645324 0.3432271 6.76969 17.07796 -8.458117 7.0816493 -15.073005 -2.7039862 2.6136017 0.5108833 -4.9623303 6.1081176 11.226605 15.056116 21.097013 5.4617386 -12.681539 -1.0852702 8.505988 -27.120216 15.105795 20.87081 1.9261558 14.1616955 20.017416 -10.717383 -8.711073 9.571503 15.794313 -4.4025636 9.107039 5.541145 24.386303 2.656241 -10.8990755 1.5565344 -0.5331918 8.389598 20.665173 -27.9265 -8.197216 20.831154 -16.223936 3.2029645 6.7881474 0.7144536 -14.785688 4.150544 -8.848491 7.6064005 11.984684 20.222582 28.033962 -3.5879912 -19.633091 4.4524846 -11.956579 -12.655436 13.235895 0.10391466 13.273428 16.242046 -10.905888 12.3272705 9.501706 16.235956 -1.3537567 1.9821384 -5.0055947 -1.6836349 25.74741 8.931587 -18.636992 -20.099134 1.8021263 2.331253 -8.825109 2.5026248 13.29882 8.122015 -2.5458171 0.9262615 8.828753 13.70322 4.070288 24.05931 -2.1820018 -2.2215269 -0.6587095 3.044025 4.985645 11.502674 6.4024444 2.9636488 -13.762235 -2.029771 8.019791 7.224964 4.471616 -10.74309 1.7159765 0.83011025 1.6977665 4.158062 -7.7357397 -1.1964054 8.6867485 -15.931423 0.5998439 -1.4201026 -10.781003 -2.774174 18.868914 -5.3926654 -7.7167206 10.685841 -10.266955 10.061189 -31.350992 3.2464783 -9.966137 1.6442522 -11.398412 10.956276 2.7970183 5.3687153 -9.765191 -9.126903 1.5327771 1.3610635 22.017689 -1.3929993 -9.252217 -0.56903005 -1.6226481 -3.6655087 5.696345 -5.0872946 6.522906 5.0000453 2.6199605 -4.219487 -5.4584846 13.745722 11.087271 -1.8994373 -2.539199 1.6875426 3.5996382 -4.4496846 10.787096 -14.7851305 -11.453625 -6.432668 3.5086203 -10.371255 -0.88641226 -7.8256803 11.514983 -1.1605424 1.9146314 -10.883567 12.729935 -7.3579226 -8.827909 -5.280984 4.373416 2.0599458 3.6680849 22.480898 -7.7537055 -10.755613 12.654127 -6.500442 -7.2517433 -1.8809831 -7.373604 -3.775741 15.03894 6.475538 4.3490386 -5.404991 11.221218 8.816451 14.782433 2.6615794 11.412712 -1.8051916 7.6050153 -11.864532 7.5566397 0.38961357 7.524085 10.19092	1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and pentadecanoyl respectively. It derives from an oleic acid and a pentadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate(2-).
70678720	-1.1781498 2.5869312 -3.0592341 -1.931357 -3.4119902 -7.939789 -6.48247 3.9070687 1.9925641 3.762832 9.465486 -10.27338 -2.941568 14.968184 8.8798275 -4.0570245 11.382509 -0.47403985 -17.917812 3.139859 -5.802158 -13.77995 -2.8198054 -2.7103004 0.58234894 1.5953966 -0.65653485 13.184161 -2.6633184 -6.5763474 0.15497392 -4.1249056 3.8331788 5.1814055 4.9058976 3.746462 0.30099875 4.2274966 -0.77438575 -3.8033373 -0.86459196 2.2472687 3.129653 -13.148383 0.76916885 -3.0623977 5.8644776 -2.5427094 2.9828024 9.3076 6.233582 -2.2602787 7.259709 6.756902 -1.2099731 6.5394115 -6.8701315 -2.620452 -3.7993398 -2.854754 3.3434727 -5.519043 -2.051655 5.6713314 -1.859057 -3.5138738 5.926424 6.1079817 -0.21906048 3.0999782 -1.009232 -2.913146 -5.5233393 0.13230458 0.44864157 -5.044062 -3.3755128 13.213968 9.020806 9.311785 0.33546042 -4.475594 -0.5718283 3.0756202 2.3859787 -3.235956 1.604834 -3.9545376 11.33111 -3.8503025 1.4743353 -6.7210345 -0.7830333 -3.5207539 2.6683605 4.9649515 1.5376546 4.0385933 -7.0087423 -2.4231806 -0.24823913 -11.520711 -9.209495 -2.5483627 7.859506 4.785813 0.93970776 -4.5412726 2.2102344 -0.41451463 -7.282437 0.28969017 -3.415781 -1.4925449 9.976022 -5.2111163 -0.19161284 -3.900099 5.8484607 12.13976 5.5506377 1.6927811 -6.088049 -1.6375057 10.876962 -11.45942 8.610488 6.1468225 -6.4320927 6.927025 4.765599 2.1446881 -10.246411 3.672641 15.28323 5.3021436 -1.9194883 -1.6459441 6.1753607 11.097103 -5.020052 -4.4878745 -2.3706117 8.68848 10.853096 -9.256719 -3.0442774 1.4990175 -8.639876 -3.2444685 5.020468 -4.594791 -18.458527 3.889656 -3.3768506 0.1672217 7.651635 4.5738854 3.2141912 -9.348135 -3.4782922 2.2148263 -1.1642437 -8.666083 7.365205 -1.2230992 14.36434 6.6090126 -7.062778 -5.895429 0.8874972 8.593457 5.4039636 -2.7004 -2.018679 -2.1490557 4.823146 2.971116 -4.6465135 1.7048348 2.964868 -1.2791085 -11.573207 -4.2646275 5.438309 -0.65032303 -11.099285 7.257228 3.3938987 3.5474029 7.310539 1.5960076 -1.2356081 -0.062989786 -1.9853293 -2.0740845 7.3827457 -1.7928388 -1.6444111 -1.1756935 1.5248892 -7.3853188 2.6591892 6.8081026 -1.5993754 0.2510697 2.547839 -4.3023906 5.8196616 1.56355 -3.2864373 7.428827 -1.053655 -4.593245 4.474025 0.79660076 -0.99164885 5.13678 -1.4943795 -2.8335469 3.0768077 -10.683983 -6.31084 -1.5669221 -7.0139 -3.493986 7.58126 -2.4039662 4.351661 -1.4930195 5.918187 10.617046 4.5747094 -4.0981355 -1.9436238 -1.909737 1.134223 0.476218 -3.380284 -9.248176 0.6578443 -4.657738 -8.111204 0.83723474 1.0174903 -2.415082 3.1959958 1.2312797 -6.460561 -1.2096838 2.5998003 6.932464 2.4799187 1.5439941 -3.5847723 0.8084062 6.420349 -5.943579 1.6654168 -7.7566447 -1.6918638 -5.2647524 -5.093047 6.8810854 -7.924779 -0.78424805 0.24648257 -0.5733849 3.3460965 3.1007826 7.5506673 -5.22302 -2.3722088 12.797682 13.648249 -0.56913036 4.8314815 9.153858 0.5255897 -2.7190232 -13.088684 -5.463591 -5.748297 9.914705 7.3756275 -5.470186 -3.7682042 2.8745227 12.219312 4.2197857 4.683296 0.38835412 14.085734 -3.1471064 -1.1470621 -9.377728 4.302794 -2.317173 3.1528049 5.397448	Brasixanthone D is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by a 2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl group at position 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of pyranoxanthones, an epoxide and a secondary alcohol.
25789723	4.235662 8.418752 0.74767464 -4.7567725 -1.6067072 -7.8456416 -4.69993 2.8990715 -3.8921793 6.4229856 5.7572174 -5.2711263 -0.5854208 3.9227936 0.8066846 -0.7160542 4.8994823 1.7461054 -12.467583 4.70928 -5.3960285 -7.7663918 -3.3332772 -9.0019655 -5.9127254 7.1839952 4.1276083 11.306785 -1.9589951 -5.544223 -0.55807996 -5.4781556 -1.3037666 7.2066336 12.84878 4.283232 -1.4244791 8.434177 -3.4504812 3.7091265 -3.2407713 -5.1843715 2.2800772 0.56560016 -7.8022747 1.105498 -0.40943196 2.6254535 -1.4634297 6.537335 7.09494 1.0031083 7.50128 3.7127314 4.474837 -3.2369926 0.50637966 1.9943855 -0.47430983 -3.5624387 1.8715651 -8.201697 0.476639 10.576824 1.3660742 -2.361806 1.9296536 0.4511538 2.878799 -8.401529 2.243713 2.317714 -6.82957 1.6852503 -0.4025805 0.3825215 -5.68121 7.7304397 2.3221085 1.1811583 -5.5600243 -3.1997178 2.0623596 6.5961404 2.1784625 -3.241554 1.3357257 0.31323037 8.512101 -5.541612 2.1817472 2.9297855 4.965855 -1.5668612 -2.0911438 1.5713571 -0.072007954 0.025990166 0.83473885 -0.3854292 5.1852922 0.07607819 -6.456157 -3.0552278 -1.0254917 5.110225 -3.1822364 1.0068744 2.163737 7.348567 -6.8415017 -0.06551141 -5.855836 -2.5955725 3.5356386 -2.8069088 -3.787224 5.5475216 6.6896663 7.0306087 10.257559 1.4225411 -2.9051063 -0.27792335 5.973669 -14.845615 8.391063 10.030134 -6.6600637 6.732798 7.8484306 -2.798881 -6.8933554 3.292051 9.448829 -1.9060148 4.1505685 0.9312874 11.650455 4.1633735 -2.5188818 0.6317019 1.7299685 6.4218245 9.223761 -10.064855 -4.101942 9.168773 -7.418877 1.3085878 1.2484354 0.13660508 -10.336932 1.6240995 -1.9873968 1.0953143 6.138424 8.374576 12.476929 -4.0834227 -13.03351 3.6977415 -2.7842708 -5.380154 3.537059 -1.3622535 7.8249874 7.9855747 -6.1407366 3.9886022 0.69226533 8.488588 0.39498392 1.4004594 -1.2889558 0.55708444 10.468386 6.386238 -5.068897 -4.7604403 0.90649855 1.8812968 -8.143486 1.5406286 5.901626 1.2877613 -2.077541 -3.8360927 4.2985997 6.363169 4.628334 10.564637 0.19083191 -2.0241776 0.3670334 6.40765 4.7277784 4.3202705 4.3616223 2.1174452 0.33050546 0.51321775 3.6185882 3.252532 3.8762097 -3.2626905 0.4579373 -3.744461 2.2471054 0.50427234 0.32754263 1.2157845 2.3221474 -7.629257 2.012984 -0.06642256 -1.727372 -5.4074183 3.5355608 -4.4626675 -1.0337809 3.0706718 -3.461414 5.827257 -12.209173 -0.66607463 -7.3382444 1.3781315 -3.6689613 3.7491188 3.8110452 0.16494167 -0.58342695 -2.2087858 1.7636263 -1.0357238 9.765543 -1.8936367 -5.8336606 -5.3702416 -2.2306075 -2.0880034 0.53565526 -2.3295128 4.516894 2.5827703 -2.1561468 -0.53893113 -3.9306207 4.0765634 8.111404 1.4727417 -2.8600998 4.2711616 4.057082 -1.9937112 8.482517 -5.250427 -7.8217673 -2.3040905 1.619381 -4.4701943 -2.4540346 -3.0737019 2.2352078 2.0385528 5.8426924 -4.0880876 8.084995 -2.297297 -3.9449008 -0.33481234 1.1178505 0.9567528 3.6130867 9.516263 -0.16797952 -2.80156 3.9697185 -3.9120333 -5.113701 1.5205005 -1.3258566 -0.111502886 6.533261 0.30302504 -2.344283 -3.3275461 7.3363714 4.4939713 4.4463024 -0.8510335 9.319858 -2.0137053 0.8260813 -7.723424 2.847569 -0.26875353 4.155276 3.3654325	11-epi-prostaglandin F2alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 11-epi-prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an 11-epi-prostaglandin F2alpha.
11169	0.60390455 -1.0560532 -1.1873649 1.3126148 -0.19523732 -0.5106466 -4.2452946 -2.2573142 1.7362745 3.8660107 3.0357919 -1.8718815 0.009492524 8.65826 -0.7033844 -8.4423275 3.6998687 -1.8656578 -11.917977 2.9219577 -0.5473382 -1.6342169 -7.879025 4.87612 -8.501886 -3.4207015 -4.1799026 0.47891587 2.8252614 -6.9820004 2.4782743 -1.3621516 -2.9641924 9.050476 12.620545 -0.6190492 0.96389 10.543988 3.9232306 -5.251027 2.369202 0.039506212 -0.5651829 -1.3257124 -4.981303 -1.9562494 -3.1595993 0.50126696 -1.632227 2.7725458 5.902401 -4.4119034 5.1769457 3.007465 3.917854 2.7175236 -0.102141544 3.3011503 -3.2293763 -5.016976 8.3377695 -5.15193 1.7251743 11.216043 0.20508224 0.33880392 4.043511 3.500927 3.0010624 -3.893598 -2.583823 -1.3165003 -8.060654 2.7832017 2.0691516 4.483023 -2.2900305 4.340647 3.2157803 2.5346942 -1.7136267 -0.2735398 -2.03969 13.94295 0.4364542 -2.1309147 7.54109 -1.6866549 4.9761553 0.20667347 -1.2081188 0.34258354 0.20291762 -4.119985 -4.7336287 2.292318 7.1947494 -0.30096996 4.5851502 0.86414385 4.8455772 -0.31545365 -2.4605615 -0.5589396 -1.7271041 6.773632 5.6765065 0.046907794 3.1800835 6.0203815 -8.896876 6.074317 -3.7210112 -7.098236 4.827561 3.1245413 -6.645043 -0.7344439 4.798276 6.215338 6.8144474 -0.7341866 -1.4453435 3.7069597 3.860519 -10.632852 7.849794 4.023481 0.97173846 7.3782578 -2.613626 -3.839743 -5.4307036 4.2009234 3.0341408 -4.2439013 4.119829 1.5713933 4.962564 0.87073606 0.22138 -0.10733284 4.4314766 -0.36014992 1.8403717 -2.5521913 -4.6397223 5.9825068 -8.574173 -4.419849 -6.9402647 -3.399717 -5.4380627 5.7856045 3.0799096 -4.686947 -4.0086794 8.643482 7.004972 2.0582795 2.325937 1.3625941 -2.0790768 -2.025947 0.8794532 5.424763 3.2322676 4.9917717 -3.9149313 0.027366443 4.3629875 9.213775 -2.5593362 -3.2351978 0.024470724 -1.6677383 9.376276 -0.32194775 1.5345182 -2.5549965 -3.8959763 3.754468 1.8642187 -0.20985276 4.4192886 3.1488874 -10.840595 -0.08900294 5.021876 -0.12919465 7.2704897 2.7004075 -4.9000406 -5.8755426 6.4097643 -0.45915923 3.9686913 -0.5253993 4.339731 3.0888093 0.22660896 7.7081795 -1.5391165 3.3696644 2.5612724 -0.4279653 2.7425196 -3.7519727 5.054334 3.057049 -4.2871313 3.533161 -2.3357666 -3.1670668 2.218236 3.9458482 2.1494107 4.4256635 -0.31543437 1.5391644 -5.679769 -5.051572 1.9279175 -2.2777653 -1.0482506 -1.1820825 -2.1790164 -5.3101215 3.3509665 6.0051494 -3.1883647 3.6218212 3.161018 -4.018821 8.307549 6.295256 1.2550539 -1.4714756 -5.906994 -7.8163433 2.757942 4.278309 1.3836478 -0.42873168 -5.3049865 -2.1370747 1.2564567 -4.943947 -6.725587 -3.4319394 -2.3657792 -0.4985752 5.7956486 5.5867977 4.8456287 4.6051803 0.16750918 -1.129446 -2.9114819 -4.69809 -1.4706961 1.5894033 -0.5336375 0.33965194 2.9426544 -2.8410385 1.6138656 1.7446631 2.7042606 -0.6440037 -2.0244582 -0.5389496 3.7632976 -0.815804 5.0392103 -2.9489963 0.7581282 10.3244915 3.5729995 0.23192018 -4.233861 -0.1526638 -2.3231754 6.697978 1.9616846 1.0631503 -6.826639 -3.4761279 0.6005986 0.19887173 6.8634553 3.8646631 7.023972 -2.5570657 -1.4166434 -7.418359 -4.302407 6.3600664 -1.024301 1.0745314	Octamethylcyclotetrasiloxane is a cyclosiloxane that is the octamethyl derivative of cyclotetrasiloxane. It is an organosilicon compound and a cyclosiloxane. It derives from a hydride of a cyclotetrasiloxane.
56951728	4.3844833 15.257804 5.414708 -14.696594 5.23711 -21.89243 -3.4235668 12.181573 -4.633364 7.481919 10.894541 -20.797892 -3.7372744 -1.0906715 -1.8622975 -7.216448 -1.4658215 6.304864 -30.778595 5.2940617 -17.076975 -16.709175 -5.012964 -28.127054 -10.608467 18.72425 3.1669405 17.561289 -10.386691 -14.266313 3.358977 -9.784658 -0.10931963 17.045622 22.316696 11.806054 -11.72392 31.724802 -5.2891326 14.509241 -12.152248 -17.169596 -4.0289636 -5.3461647 -22.809404 0.4210676 -5.2529693 10.288708 -2.4680183 22.919136 19.19562 6.739277 16.030842 11.032327 19.039831 -14.17629 2.9475725 3.0608914 -2.0718057 -8.225367 -0.64999515 -26.399208 7.3726387 28.613 8.492714 1.2058138 0.4728979 -0.6693542 3.743383 -6.6450434 -0.47450346 -0.47090647 -15.13792 14.724047 -4.210065 -0.761782 -10.070776 15.991188 2.0804083 4.417277 -17.823547 -9.495175 -0.98836 14.97948 5.655229 -3.0639007 14.567954 8.137608 28.029192 -12.241334 4.468906 9.943641 10.523273 -1.2499955 2.0472708 -1.3219296 8.784587 1.0448656 10.98669 14.380663 16.580807 11.684245 -17.078556 -2.7400186 -10.947006 8.787584 2.4922452 7.4835877 8.147794 19.878805 -14.685858 11.854065 -13.641081 -3.358193 11.104713 -7.7064924 -5.3948092 10.399446 17.66423 22.228899 26.86097 9.845495 -24.504015 -2.2401037 9.575422 -34.852463 21.734238 26.618792 -4.161647 16.733343 22.780798 -8.911517 -13.647192 15.5196 25.46085 -5.065993 12.4530525 2.6363723 34.319813 3.563343 -16.022545 2.00333 3.301877 11.792717 33.106037 -32.06686 -13.27605 29.106028 -22.387112 4.348414 13.491327 1.6600032 -19.794123 8.046134 -10.874208 10.45431 22.438797 25.647282 37.341873 -4.6791935 -26.574493 4.992571 -17.943481 -14.771226 17.452917 1.287933 27.09558 19.29168 -13.97718 13.609206 12.408857 24.888899 1.5072381 -0.7421301 -6.652586 -1.0456626 33.79541 17.124268 -25.83492 -27.150223 -3.4280016 2.9493499 -14.444945 4.131624 15.988747 6.9880033 0.76209724 -3.59698 12.528387 17.284449 8.715415 28.173613 -4.337069 -0.57298857 -0.92948055 7.2948127 2.020088 14.680654 8.609944 2.0253367 -13.438548 -2.5759768 11.06791 12.657646 7.5454903 -14.1956625 -0.085040435 2.1309378 2.4256806 6.520323 -4.134573 -2.9029539 6.2350707 -16.27333 -3.183114 3.6643963 -16.846012 -0.4861374 21.206081 -11.053942 -8.872041 7.836593 -9.117901 13.419681 -36.08893 -2.542946 -14.638643 1.6436622 -11.4688835 16.871931 -0.023316398 5.400454 -12.020294 -6.026863 0.41470087 -0.6683142 27.368345 1.2599945 -13.445926 0.4721359 -3.468943 -7.6599593 6.1807365 -6.078775 14.615389 8.007758 3.607752 -9.870239 -7.94465 13.192475 13.49531 -0.40121388 -4.2453055 9.572604 6.0282145 -1.013575 10.363962 -22.528046 -16.477167 -4.230842 0.28882998 -12.995526 -0.2572203 -8.469402 13.392616 -1.7609785 5.54564 -11.537913 19.897146 -8.314048 -9.447336 -6.5630965 1.6265891 1.6299477 10.992685 29.436707 -10.461605 -14.857388 17.32062 -4.769127 -6.69996 -5.7016606 -5.970965 -4.7312613 23.722954 2.7107468 0.3131612 -3.4745612 17.357458 11.864223 17.709831 0.17828077 21.213036 -3.492739 7.1283183 -22.290474 7.9224486 -1.6641496 14.003065 12.425685	Ins-1-P-Cer(t18:0/24:0) is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-tetracosanoylphytosphingosine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/24:0)(1-).
12358447	8.825505 4.7756853 -1.3270942 -2.8207586 -6.6580625 0.14133875 -5.1369963 -2.7693481 2.7962124 9.346447 13.9218445 -10.482348 -3.7189865 17.019838 4.1749516 -0.46052915 18.808466 -3.1230152 -8.972449 4.5543394 -3.7149067 -13.717169 -8.908732 3.3918009 -10.702439 3.9434104 -2.323005 19.170597 -0.28692204 -9.164061 3.8283887 3.8262708 -3.4886994 6.9554205 13.838417 -0.891019 -1.5390844 5.5557184 -6.5641155 -1.1590039 -7.9644623 4.7299414 19.613525 -7.1926346 -3.3389223 -1.3582205 1.7889806 -2.0604353 -2.7894824 3.7439675 6.754741 -8.358811 4.084718 0.65935796 0.42559287 14.658788 0.014063127 11.294139 -1.6494755 -0.72170806 10.105445 -10.150251 -4.4241633 17.154453 -5.204757 -5.6136928 3.1862926 5.695257 1.4796793 -4.925836 -9.213474 -0.5894303 -9.694507 -3.7027643 7.9467974 -5.055316 3.7225723 14.699393 5.795727 5.9842105 -3.133445 -1.8548794 -2.3899457 11.210421 3.6583264 -6.5233603 3.7001288 -8.045531 15.398622 -4.6656423 7.2042 -3.5628839 -7.218186 2.1805735 -0.35341293 9.037974 -1.4746193 6.125639 -8.486361 -3.2325902 2.0218036 -16.528131 -6.504263 3.2296581 6.310245 8.723037 -9.030124 -12.712727 -5.441047 11.938085 -10.877107 8.552538 4.4118357 -2.6722414 8.995629 -6.6466866 -0.29151225 -5.1811547 6.3049593 12.457446 3.2201214 6.59396 -3.775092 -2.6891105 12.722968 -13.977388 11.2719345 2.1160746 -3.1538498 10.908045 0.2534825 1.1322594 -12.734852 0.997803 10.247862 6.7745533 4.6473556 5.233434 12.815192 9.575985 -9.754407 0.3586125 1.9265653 5.8761406 -1.299185 -8.4389715 -10.865826 5.666272 -3.6394653 -1.8782439 -9.497972 -3.9301286 -8.694571 4.3343077 7.6656046 -3.0943549 3.6019692 5.767732 9.589467 -6.1914387 -2.8125372 3.3128784 -7.875701 -4.5340967 -17.863405 2.4536328 10.459275 2.1150284 -5.79908 -5.4211006 2.428615 8.268609 -1.6193483 1.6091355 -4.8561816 -4.5282135 -4.6280975 8.435447 -3.1304889 3.754956 -6.5251856 6.1805816 -9.760847 -0.15954576 7.75941 0.8608311 -8.8333 4.2533116 1.9603391 2.272473 10.394057 6.3983226 6.1244254 -11.253397 7.370674 0.14293298 10.156356 -3.063762 2.3811448 4.106695 5.041888 5.4635563 6.8091016 10.748709 4.88045 6.218928 9.081754 -1.5318286 3.143885 7.1532044 0.35725963 -0.9665095 -9.363811 -9.462682 4.928307 1.115955 1.4310763 -3.4881217 1.5537992 5.984488 8.734894 -7.7505674 -7.1100936 -2.5027163 2.1932397 -12.514712 -2.0518475 1.8139567 2.1868699 9.026728 -1.8458177 0.67991847 5.3133583 -6.229719 3.1963708 4.6388574 4.375737 -0.6397582 -3.1488018 -15.0257435 -7.5846906 0.8691389 -8.454755 3.711133 -10.804667 -3.0127344 -1.0684904 10.441032 -4.9589276 -7.309622 0.3611636 2.6389406 -2.560856 0.48153186 0.05079256 12.076501 6.772958 -3.5990007 4.425587 -1.7069986 -11.858834 3.6977854 -8.445389 1.5507884 -5.826995 -7.3616943 3.0736532 -1.1924244 6.5155964 -4.4151273 1.2702469 -1.9159805 -5.104392 15.188319 8.343008 -1.7227674 -3.5595112 3.8775501 -4.7492266 -9.697334 -15.636118 -4.713748 -0.7684071 0.8374375 -1.7678307 -6.8129864 -16.48929 0.81636924 13.486689 5.915811 6.957732 -2.0562804 16.799433 6.1171784 -7.3986306 -16.734848 1.0625277 -4.0536313 2.0135922 8.602423	Delta-amyrin is a pentacyclic triterpenoid that is oleanane which has a double bond between positions 13 and 18, and in which the hydrogen at the 3beta position is replaced by a hydroxy group. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.
951	-1.8211045 2.5754824 -0.8772378 -2.171492 1.3040528 -4.332825 -3.2381492 1.6214676 -1.9387641 0.8850221 3.8932872 -4.654414 0.455572 4.140141 2.5104663 1.3654573 1.1692828 -0.24126776 -7.075473 2.519941 -2.7365572 -3.955226 -0.25408268 -3.9334533 0.64495826 0.5508972 -0.057380803 4.4978895 -1.4268291 -1.8309461 0.22879699 -1.8952687 1.3788798 2.502474 0.89267045 2.373961 -0.54433566 2.0772843 -0.72093177 -0.17852953 -1.9400593 -0.3092599 0.08242473 -2.3012583 -0.7603842 -1.0133809 3.4803867 -0.6344129 0.46980768 5.5356236 2.6316733 0.98109555 1.0195051 0.6450465 -1.2573384 0.7840246 -1.6312606 -0.7247621 -0.6835143 -1.6076753 -2.6269464 -1.8249874 1.4961355 1.7627511 -0.32264593 -0.74605596 1.0132045 0.41154927 -1.6945305 2.624096 2.0827851 1.6253283 -0.8340633 1.099939 -2.0660605 -1.6866133 -2.6747327 4.847366 3.6611662 4.506761 -0.58252555 -1.894619 0.14353217 0.0688204 0.6552634 -2.3172998 0.96726525 -0.41301376 6.5128555 -0.87952864 -1.1105276 -3.77875 -0.9212363 1.0085111 0.5490573 1.7449956 -0.054193567 -0.0021796525 -3.5889502 1.1115264 1.6428198 -2.4287643 -4.1653204 -2.1048908 2.8555322 0.11448641 -1.3407081 -0.5811097 1.0192337 -0.6857492 -2.809273 -2.8654826 -2.1163623 0.08882788 4.4682145 -2.7098176 0.80317414 -0.49907553 0.44141528 3.3039505 1.1901796 0.88722485 -4.7993298 -0.9702033 3.0600278 -3.159238 2.3934498 3.8536751 -2.329543 0.61926067 2.1152012 0.472772 -3.807092 -0.14990848 4.1576867 1.8337194 -2.719949 -1.9371701 3.4085772 1.827233 -2.4438162 -0.48816308 -0.320786 2.500438 5.829997 -4.871361 -1.2806306 1.7419189 -4.3170156 1.5246527 4.355401 -1.2827283 -6.7483287 2.1404352 -1.5001029 2.4295974 4.40336 1.793431 -0.247118 -3.6526477 -0.83870167 -0.22175008 -0.698048 -3.0360904 3.4256752 -1.0395389 6.4942684 1.9388454 -0.04883168 -2.005309 -1.1020018 1.14713 3.0937355 -1.5783701 0.6203429 -1.0011594 3.39933 0.54367214 -3.8830357 -0.9199926 2.3111098 -1.7243973 -5.054726 -1.5239742 3.0286171 0.4334886 -2.1049867 0.63145727 0.5096227 1.6473578 3.506738 1.0387211 0.15578178 -0.8753606 -3.870111 0.8836159 2.292377 0.032359153 -0.24638411 -1.3413843 0.10977419 -4.2776027 2.5279093 1.7345763 0.6785832 -1.286699 -1.0283225 -0.87399894 2.7292798 0.9321562 0.09264813 2.576978 -0.30929288 -0.55332637 0.7194696 0.963748 -1.9907839 2.063151 0.13427414 -2.243005 1.5244652 -3.2014272 -1.9045063 0.25441304 -5.464531 -1.1762371 1.581692 -0.5464135 -0.51464707 -0.81609845 2.0731587 4.6210423 0.39490047 -1.0483125 -1.0715305 0.23542531 0.0045564175 0.91616213 -0.4763913 -1.8263123 0.28223792 -1.5427375 -0.95979905 -0.20487946 2.556977 -1.1011462 -0.4427574 -0.5629341 -1.3464775 1.7994984 1.5683312 3.8273733 0.81911683 1.6885912 -1.9892801 -0.7084319 1.2262646 -4.3092937 0.5292449 -1.2126309 0.43445876 -2.4384384 -1.8069453 0.96923697 -1.7953483 0.19166888 1.7033324 0.6242389 1.9491704 1.5758089 1.2086251 -0.82527614 -1.4951336 3.8096209 5.6519294 -0.5152111 1.6282445 1.2711058 1.2599071 0.19508705 -4.088669 -4.4530134 -2.0530195 2.486018 4.503705 -3.043251 1.1484092 0.8569932 3.6558895 0.2513098 1.2137103 0.30216172 3.8809266 -1.9641175 0.37104785 -4.060044 1.1206203 -1.0764534 1.4859347 1.7491348	Noradrenaline is a catecholamine in which C-1 of the aminoethyl side-chain is hydroxy-substituted. It has a role as a human xenobiotic metabolite.
6094	-0.09192616 2.6424594 -1.0894336 -2.465687 -0.47327828 -0.39869526 -2.5871851 2.352119 0.9211596 0.9146413 2.663449 -3.6250165 1.0657386 7.938253 2.3111455 -1.385142 3.4609075 -0.6729195 -6.7168922 2.0000203 -1.8074406 -2.790185 -0.63147545 -2.574615 -0.969684 0.04329446 0.4954061 5.259805 -1.8920114 -1.6924516 1.0091057 0.017666548 2.3435555 2.7013168 1.9918239 3.2662787 0.62268615 2.2660148 -0.026895389 -0.825118 -0.7083664 -0.24627224 0.22631228 -3.7735257 -1.0896196 -0.25958613 3.7840638 -1.0094092 1.8026513 3.1658118 2.0081034 -1.6477301 1.958263 2.6295612 0.33964512 0.1616151 -0.87630993 -2.2191403 -2.1139915 -1.4733177 -1.0019575 -2.0774622 0.47797412 1.2549378 -1.200274 -0.21319962 -0.97261286 2.1169307 -1.1251714 0.942549 0.5708246 0.07533385 -1.8411801 -2.0019217 -1.2040738 -0.59026504 -2.4262924 3.5109797 3.8830893 3.1388648 0.19841233 -1.2872213 1.1459868 0.7025011 -0.43105268 0.4907392 1.4119692 -1.0580665 4.004633 -2.3518248 -2.5503345 -0.95384115 0.91640186 -0.88480806 0.3395817 1.6395407 1.1193868 2.634438 -2.2324867 0.4011194 0.23153515 -3.9278255 -3.476006 -1.0194526 1.4513344 -0.20578319 0.8844514 -0.58689857 1.2519665 -0.8359122 -1.5072514 0.30319658 -1.3359685 -2.9643147 2.3793314 -2.3674033 1.721448 0.3107846 1.2014264 3.7087789 2.2933826 0.6785022 -3.4020128 -1.0037426 2.6542296 -3.456998 4.030758 0.021625578 -0.26477128 2.32589 2.6099725 1.2937703 -4.675408 0.72131056 5.3522735 2.1202655 0.2844606 -1.1376456 5.327528 5.6575475 -2.4804637 -0.6655645 -2.0813498 2.652032 3.8740177 -5.220597 -1.6126623 2.0304785 -4.762567 0.789983 3.0474882 -1.0007647 -8.085909 0.9630839 -1.3002082 -0.18228108 3.505707 2.3323476 1.7112324 -3.9301188 -2.0328069 0.93619835 -2.5092766 -2.3719678 2.5384798 -2.4055629 4.4580626 2.7374578 -0.16565523 -0.3375312 -0.38270694 0.17406476 3.710387 -1.3353173 -0.3699704 -1.1961404 2.006038 1.7180898 -0.45515484 0.1375078 1.835706 -0.8851772 -2.0036004 -1.4820462 2.1533735 -2.0123448 -2.3215723 2.0781918 -0.035345346 0.52176887 4.061303 1.6097553 -0.64126635 -0.38167644 -1.6907206 -1.097342 -1.722268 -2.862802 0.15189102 -0.88321066 1.1691183 -3.03107 1.5431931 2.3220177 -1.5291857 1.2136952 0.19787247 -1.0614752 4.256968 2.5142376 0.059417196 3.7726097 1.2563511 1.4701507 0.6848917 0.052167684 0.011404648 3.5605195 0.81881934 -1.6221532 -0.25645956 -3.6884005 -3.2768238 1.0712788 -3.3015702 -1.3948728 3.768352 -1.9425126 1.077854 -3.5865126 0.51581985 3.6057885 0.20632845 -1.9542137 -0.07522665 0.4398894 -0.66114366 -0.11025769 1.3052803 0.065427296 0.23823425 -2.6782656 -1.856884 -0.7087733 1.7001345 -0.05936925 2.0570462 0.9318594 -0.52294517 0.38134986 -0.015955806 1.7406771 1.9976552 -0.789337 -1.3788046 -1.1724244 1.629075 -3.1521788 0.036120176 -2.711846 -0.7087935 -2.6878638 -2.191195 2.0471115 -2.5132933 0.67660475 0.113761604 0.40113163 -0.70912004 1.6387655 1.2387257 0.725153 1.2738562 3.1275997 3.7159164 -2.5364761 2.1018565 1.9519186 0.9265851 -0.45460832 -2.9069488 -1.9790413 -2.5442758 2.2783108 3.0414279 -3.415619 0.94225585 0.6575993 2.0466866 -0.2206186 1.227959 0.93712604 3.2468996 -1.5192997 0.2352113 -3.3682804 0.945052 1.4604535 -0.06063883 1.3404322	4-deoxypyridoxine is a pyridine ring substituted with methyl groups at positions 2 and 4, a hydroxyl at position 3, and a hydroxymethyl group at position 5. It has a role as a metabolite. It is a hydroxymethylpyridine, a member of methylpyridines and a monohydroxypyridine.
75921	-2.5172186 3.009103 -3.098208 3.5573082 0.8712292 -1.7616928 -8.308743 -4.157544 -2.7963483 6.91408 6.185912 -0.005286079 -4.860332 8.600595 -6.9658213 3.733315 12.016565 -6.417153 -9.977614 6.373588 -15.333223 -0.002776675 6.332811 -4.7138743 -8.613399 -1.1938863 3.6225333 3.119073 6.948385 1.0725269 -7.112558 6.999885 5.4055867 9.542026 -2.555567 1.5035075 15.733628 0.6206047 -3.6595201 -0.23707956 -5.352151 -2.7940564 -1.0925176 -2.618138 -9.320899 -3.1298728 4.779445 -5.018605 1.0078735 -3.042372 4.784268 10.277095 6.3171306 -3.3113716 0.07327466 9.541379 4.2332544 -6.460842 -3.2015638 -5.2487965 9.84683 -0.5400523 3.3499248 0.07517153 0.5691539 1.1302394 6.455143 1.6542859 7.1070337 2.3132737 -4.2443967 6.8420644 -0.6219069 1.838047 -4.059718 -5.6055326 3.3039303 0.16855809 10.512037 -6.5899715 9.845864 -1.8125606 -2.1523836 -0.95534754 7.0691857 -7.076554 3.1164453 4.332943 9.594205 3.2360306 -10.489524 -13.32617 4.846816 0.9664896 -2.5811024 2.580064 7.9848623 -2.1971095 -2.7707322 6.360723 7.6326056 0.09194943 5.4784937 -1.9964249 -7.0841017 7.3191056 -2.009003 11.065373 2.0112166 6.5121346 -7.204665 0.3993613 2.1610568 -3.8454661 -8.48951 -4.9863625 -11.707409 1.418178 0.79152966 -1.0563964 7.5288763 -7.6423726 -6.5419884 -4.8940144 -4.444841 -4.10689 9.741846 8.820085 -0.21195447 8.697554 4.0797176 -6.249021 -13.062354 7.5902677 7.6215844 6.9415827 1.2457223 -3.8000786 2.0879161 -0.86309725 -0.9124348 5.126874 7.30132 12.649386 9.113556 -16.192434 -6.7824783 7.4692955 -5.5157185 3.7321148 -3.4275 -10.693 0.44813412 10.003306 -2.421165 -3.7422876 6.3129416 9.037532 0.7424881 -0.0032501742 1.9363657 -0.7602921 -2.200721 0.6777281 -9.878945 -3.1700776 11.745155 -3.061613 -3.7247727 -3.8149312 -3.3988876 0.7333443 11.633988 0.96692556 12.016639 -10.670009 13.335698 2.1380887 -1.6596171 5.591872 11.745759 3.3015268 -1.0603708 -3.5553093 10.635119 2.2162724 -9.99574 1.4438063 8.553594 5.0005116 15.308957 6.3084683 2.2600636 -13.258964 1.8273886 -0.23293445 4.7849936 -2.8127005 -4.9888396 8.932381 2.1243367 5.221661 1.3006771 2.317683 -2.5183227 2.4187074 -6.09002 -5.5896645 5.582517 3.0611293 -3.1053445 4.0563974 0.5731013 6.512943 10.19964 5.663702 -6.215944 4.5556183 -9.415613 -0.802708 6.160575 -4.375577 -5.504473 -7.9506407 -5.9555807 -5.2723775 -2.0479174 3.5496087 4.017592 0.42053893 7.874036 16.46049 2.6370492 -2.7115285 1.014493 6.7458076 -3.8078585 6.2852197 1.5248377 -4.380913 1.7306081 2.850773 -2.071664 11.951602 0.6403269 -0.15373415 6.835542 5.3622127 -10.267808 -2.1538613 3.321292 11.133748 10.816482 0.7867764 -11.236868 2.99104 2.7924914 -7.9085283 2.1037595 -1.3334016 -3.8174632 3.6962833 -2.2006044 -0.86988556 -4.2774153 -6.5978956 4.497128 -2.1628275 2.3811426 -1.3014158 3.5556068 0.96789515 8.600085 2.1508565 16.936893 -3.9071035 -1.1136264 -0.5040944 -3.70533 -4.2437825 -11.300896 4.0511374 -12.003203 3.2120757 3.9532459 -0.7695434 -6.731819 -11.442449 -3.0458882 6.745835 8.935772 4.2685943 7.8505216 -3.3128698 3.1913636 -11.848493 -0.52071685 14.780974 6.141095 3.8657959	Perfluoropentanoic acid is a monocarboxylic acid that is perfluorinated pentanoic acid. It has a role as an environmental contaminant and a xenobiotic. It derives from a valeric acid.
129626821	5.7466526 7.0279894 -1.6161205 -4.651634 -2.3928661 -10.377029 -5.349208 3.9284315 1.5492336 11.2219715 8.876464 -9.279198 -2.874875 9.205799 2.4855223 -3.0120654 9.638081 -3.212774 -14.507903 7.823221 -11.625432 -12.531653 -9.709651 -5.774726 -9.146807 4.5391107 5.3552284 16.315008 -4.5565405 -8.864195 -1.2073257 -0.46412593 -2.1270528 11.111437 12.284911 1.8458438 -2.7776778 9.149678 -7.507221 1.9797907 -7.541769 -1.0801511 10.904634 0.63709915 -7.48208 -2.0987856 4.572093 -1.2025459 -4.0842204 9.350854 7.345628 -2.6355503 9.151394 0.7219528 3.7440531 6.1294346 -0.32927358 6.2741427 -2.5402062 -3.158708 7.6459446 -6.895888 -1.7577695 10.633122 -5.6855855 -3.448462 4.7049 7.0937467 2.6938872 -5.103992 -3.8565998 3.7703958 -7.7823153 1.0102069 2.9015143 -7.6061745 -7.0183887 10.327073 6.1454105 6.784348 -4.565909 -4.793564 -3.7397153 9.929955 2.7253745 -8.010695 3.1926856 -2.2221186 14.922517 -5.834706 4.8916755 0.16302276 -4.4049587 4.101942 -4.4873223 5.2296314 2.7730536 0.00092843175 -5.11672 -0.81888044 -0.25439632 -5.48014 -12.081267 1.561143 7.432664 4.8274813 -9.565814 -7.739975 -4.8944488 10.968991 -15.679631 2.0480711 5.3582335 -1.7764546 9.0333805 -6.3475018 -0.6071315 1.002057 5.058419 13.106535 8.085132 2.5384321 -8.0709095 -4.4453735 8.382179 -13.547733 14.391773 5.3508425 -5.500939 10.596895 7.8669314 0.9935832 -9.298585 5.1318126 10.294198 -0.1862212 8.797535 2.629261 11.584134 9.550684 -7.5540624 0.24925762 2.1670685 6.5432005 6.542696 -4.778554 -8.920087 9.45762 -7.043218 0.0008081719 0.79896474 -3.9357452 -6.596727 0.9554636 2.8851097 -3.4071581 10.08769 5.081189 9.933591 -4.290893 -11.404756 1.7534665 -9.984512 -4.517819 -8.564418 -5.2669 12.19313 3.9815972 -10.58303 -3.2061937 -0.051002234 6.6660066 2.4457483 1.7808129 -3.521301 -2.9287672 5.7895603 14.247755 -5.0631366 -1.2797968 -0.6751915 7.864685 -9.273846 2.1905305 6.449389 2.6325681 -0.98065156 -0.98054254 4.9376154 5.83517 9.920008 11.921334 5.1152196 -5.1201916 0.23824434 3.0995872 8.544406 3.3135035 2.2733455 3.7876694 1.772561 -3.1910033 9.147786 11.235138 5.488336 4.9173307 3.45902 0.024993967 3.8703384 9.003414 -0.16408744 -1.1094202 -6.1931477 -6.422182 2.3191485 3.7791605 -0.49929887 -5.3031716 -2.2501829 -1.6446686 2.4802816 -5.140718 -5.909946 2.995087 -2.4895458 -9.952219 -5.8011656 3.2302868 -0.9490154 6.224526 0.4134575 1.3736963 1.2982085 0.42370382 2.1284394 3.8357089 7.911449 0.5565883 -2.286054 -8.561527 -4.9371204 -2.571508 -5.2238436 1.2354345 -3.4074423 -0.074982926 1.7401198 2.1996477 -3.8720436 -5.7745066 6.739061 2.9463403 -2.24666 3.7689004 -2.466793 6.3625236 8.260211 -6.6602206 -1.0255734 1.4139016 -3.6409009 -2.5475483 -3.4441583 1.7036538 -3.6547906 -4.784426 3.4075959 -0.40403125 8.047824 -0.86767876 -1.8791809 -2.8388815 -1.1367862 8.949809 13.030365 0.48580056 -0.73648214 -4.1061735 -0.35150707 -8.061726 -10.945695 -3.7949479 0.082940795 1.945997 7.2190332 -10.477689 -9.726997 -1.9729314 14.36702 4.4406486 7.6904907 -4.1930904 16.368763 0.38947877 -4.255324 -14.93777 2.8010592 -1.7623494 6.1788993 6.997186	7-oxotaurodeoxycholate is a cholanic acid conjugate anion that is the conjugate base of 7-oxotaurodeoxycholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a 7-oxotaurodeoxycholic acid.
5464102	1.2783866 9.716019 -2.7459788 -6.768212 2.6860244 -7.794469 -9.402366 5.7125745 -6.9022865 3.1245759 9.529739 -6.964366 1.3554527 5.7250843 2.533756 -2.2347596 2.9934375 1.4734913 -5.3085084 6.625308 -8.339329 0.62175983 -5.6701584 -9.428194 -0.48698267 -1.6947701 0.8660246 8.9200735 -4.5811386 -5.9223127 -1.363784 -1.2731243 1.3978072 4.5310345 0.24477866 4.468738 3.6370234 4.716416 0.41723308 -0.39161974 -5.092985 0.4692001 3.0082395 -1.1888926 -2.0966194 -0.9888679 9.599084 -7.1002088 -4.564556 1.3824897 9.653133 -0.35213715 2.9832556 1.6850771 -2.5329902 -2.6654963 -1.5065641 -1.9029868 -8.552962 -0.0059197694 5.3190823 1.2129767 -1.3591483 1.748547 -1.4781553 5.452012 -0.21056011 0.58565223 -1.2379222 2.1115916 -0.5323736 -0.112942584 -2.2906375 1.9397779 -3.2683094 -1.4056318 -2.6188846 6.3580523 9.916759 6.17823 -1.7343993 -7.4394736 -1.7707747 3.6391144 1.3510648 -6.6281004 1.0063936 -1.2763436 9.882123 -3.2270877 -1.7224823 -5.9623985 -2.817276 3.4118476 -1.9488723 4.6689773 -0.15452994 -3.8655252 -8.286297 2.8501697 -3.1493404 -3.5704832 -6.4514055 -1.8681575 1.0829675 0.64111 0.06712723 -7.9572477 0.60856265 6.45072 -7.6697187 -3.8015623 -3.5689168 -1.3464439 7.137608 -5.6928825 -0.06512508 2.513063 1.7165371 7.6608214 1.0821518 -3.6862276 -4.564661 -1.9053352 11.193477 -6.669655 8.459189 9.15284 0.47988573 3.7149408 4.1720977 -2.401595 -11.20398 6.9202633 4.2170224 2.1788373 -1.536402 -7.865139 3.092874 3.93967 1.2721237 -1.132987 3.6285672 4.2830424 10.624989 -3.7365243 -4.323108 8.661644 -5.720726 1.5390651 8.730699 -5.917692 -7.3245363 -0.394363 -1.7208141 -2.8545504 1.7430966 0.7668002 2.034217 -5.3511496 -3.5043733 -3.1513224 -11.264256 -1.3076708 3.4132738 -6.7919884 13.039227 6.4308033 -6.9559727 -6.4517827 -0.724383 -3.0183327 7.2831945 -3.5688963 6.3140554 -3.0525672 6.1075015 2.6813805 -9.103337 2.6521523 9.59837 0.21030511 -4.671294 0.8769036 3.9219346 1.5898566 -6.6293926 4.1244617 -2.9881563 1.9748621 11.164482 -3.2565672 0.028692544 -4.035927 -8.452475 -1.758236 2.6213346 -0.58605945 0.72784245 0.584877 2.6806743 -10.979122 2.4217784 2.0048816 2.3212314 3.6805944 4.108301 -3.2367232 5.395378 6.984853 -2.1509423 7.7922177 1.5996104 5.46783 7.114997 0.3684185 -1.7763655 -0.01112581 -4.1479306 -0.47504735 7.257304 -10.21797 -9.341285 -7.20941 -6.1593146 0.75342274 9.308229 -6.305014 1.656957 -2.509989 -1.8289622 8.045099 2.2893033 -2.9392347 0.023356184 2.1407359 -5.602187 2.5020375 2.9472628 -0.7123545 3.209464 -8.045974 -6.4007177 -0.9864637 -3.8781722 -2.926096 5.863975 0.34583646 -8.021835 4.833732 4.8639627 9.760658 11.9286585 -1.933819 -9.09437 0.29595405 6.349074 -5.5339737 1.2126449 -10.389069 -1.2920324 -2.3951955 -4.844447 5.005387 -8.255131 -1.8726766 -3.102302 3.5874004 3.9849212 5.5877485 1.7200919 -0.22117354 3.305092 8.694845 13.461266 -8.921768 2.7746542 3.9041922 -0.04274854 -0.5475665 -11.90508 -6.748909 -6.7845716 7.526408 5.167038 -3.0121996 3.260649 -2.1341512 2.9856155 -2.5861883 4.5225234 -1.415707 9.5465975 -4.790548 4.281316 -5.324093 0.84437954 0.35940787 0.6471362 3.3954551	Amocarzine is a thiourea resulting from the formal condensation of the secondary amino group of 1-methylpiperazine and the primary amino group of N-(4-nitrophenyl)benzene-1,4-diamine with carbonothioic O,O-acid. It has a role as an antinematodal drug. It is a C-nitro compound, a N-methylpiperazine, a member of thioureas and a secondary amino compound. It derives from a diphenylamine.
135939124	1.8567977 7.318907 -4.422325 -1.7452052 1.4617448 -3.2136822 -5.8982615 2.8025193 -2.6576254 1.5950702 3.252285 -5.6742477 0.7455332 10.094486 0.35036597 -0.8555532 2.6409726 2.338955 -6.3634796 4.1796684 -3.7730198 -1.8409718 -2.8238082 -4.928177 -1.159572 0.11685714 -1.9733471 5.196914 -1.3953168 -2.156181 0.25375354 0.6929062 3.6503 5.043538 3.115669 2.7844937 0.028940544 1.0773475 -0.6518365 -1.7362812 -0.4881375 1.810031 2.617616 -2.0792701 -2.7753096 -1.3812939 5.726146 -2.4433272 -0.63332915 0.74882746 3.1519997 -0.6911819 1.6003276 3.1990843 -2.4947934 -0.61894244 -0.48944184 -4.3251452 -4.207734 -0.8818154 -2.154478 0.38728154 0.1159221 3.5813081 -2.184975 1.4845589 -1.7067187 3.2297175 -2.3900783 1.3545074 0.29636973 2.723854 -2.741728 -3.3089411 -0.67208415 -1.9159758 -3.6731782 7.045682 7.0771894 5.4950657 0.25036246 -4.962373 2.166701 3.0510943 -0.9968212 -0.35378104 2.0036328 -0.499717 8.413077 -5.159482 -2.7461429 -4.9002986 -2.3832815 0.61105275 -2.0853276 3.2918746 -1.105113 -1.8037962 -3.7494783 1.4985896 -0.3648261 -6.3072014 -5.9087405 -2.5963557 6.2083817 -0.052683387 0.5265773 -2.9484305 -0.84646654 3.9103374 -3.8008406 -2.6384757 -3.4730968 -3.2503612 7.094917 -4.5002537 4.361696 -0.26364055 1.6654146 6.450018 2.5699687 -1.5183711 -7.253078 -1.3249048 7.71233 -5.474719 8.083176 4.1330595 0.5638561 4.478172 5.1303387 0.6115668 -7.907182 2.55738 9.098985 1.5102676 0.8244566 -1.75516 3.320523 5.820837 -1.44325 -1.3752922 0.8194016 5.321874 5.4916863 -1.7900829 -3.434485 5.710865 -7.0638885 1.9926673 5.691065 -1.2054362 -9.276035 -0.18425117 -3.3686852 -2.2151766 5.641695 0.92159593 0.7670395 -7.8283114 -0.53435606 -0.6251821 -7.853929 -2.4206014 2.4396193 -4.835349 8.151506 2.6781676 0.51199466 -2.3159504 -1.9437248 -2.3138292 6.3106375 -2.5065205 2.400531 -2.329231 2.2866573 0.60043985 -2.511982 2.5377738 4.297865 -0.9576292 -2.996148 -2.7070665 5.8194876 -1.9267327 -2.2334201 2.2229044 -0.65634984 -1.3859516 9.917849 0.31560877 0.622332 -3.2330208 -5.1852674 -0.5119367 1.201283 -0.5285911 -1.658033 -1.9159267 2.8371773 -7.8011246 2.7095916 2.3468344 2.7380543 4.0360193 0.31555218 -1.9860103 4.662092 2.7603977 0.3634584 6.2701235 3.493391 3.5548873 6.0090885 3.591521 -0.31555322 0.8802644 -3.1929696 -1.4599723 3.3556476 -9.946885 -4.6631384 -3.1611726 -6.7240405 -2.3494592 4.960013 -6.1151485 0.074245796 -4.0930185 -0.79203796 4.282471 1.6101047 -2.291011 -1.4346931 2.3947778 -0.20633046 1.1200258 3.2581167 -0.058444813 1.2748698 -7.9230433 -4.5077367 0.68206924 -1.7655182 -2.632284 4.715166 2.0814788 -0.85692376 2.1842227 3.483954 4.023487 2.846508 1.0899087 -3.2143219 1.4142643 4.9051347 -5.550112 1.5056425 -6.591923 -2.3090253 -2.6260588 -7.01542 4.1143174 -6.4779425 -1.7045106 -0.7481222 0.84078956 2.257818 4.228956 0.5629053 2.2079809 0.7913131 6.109548 7.609777 -3.7507904 3.0108993 1.887903 -1.9648678 -2.1021519 -5.4410267 -7.3102064 -3.0041351 4.4874063 2.0916226 -4.228309 1.8342575 0.57396775 3.528912 -1.5710175 1.09987 -1.4723134 6.604351 -1.5193958 1.0853642 -5.3655753 1.1669272 0.36381266 -0.5398301 3.233037	LDW639 is a thiopyranopyrimidine that is 1,5,7,8-tetrahydro-4H-thiino[4,3-d]pyrimidin-4-one which is substituted at position 2 by a p-(aminomethyl)phenyl group. It is a thiopyranopyrimidine, an organic sulfide and a primary amino compound.
21581041	5.250738 12.181589 -2.8839738 -7.5378923 -5.760141 -14.93888 -11.976931 5.974602 2.0659842 10.546536 10.643433 -3.8883476 -0.9897571 8.10319 6.9941506 -4.201968 15.568287 -0.42401874 -20.453247 6.949237 -3.335289 -16.062338 -7.7590203 -3.576041 -7.710115 -3.9092546 0.023519978 18.062637 -1.7455556 -14.132321 0.16527502 -2.4325016 -0.98437035 7.8662825 11.137319 1.8793088 3.7060578 10.890751 -2.1917539 -1.8209606 -6.7412095 12.931469 10.856971 -11.078542 -2.6919434 -11.414055 4.869861 -2.1826966 -2.7120016 11.328708 15.267064 -6.675514 10.937825 1.9191123 6.7651863 3.1400478 -10.3463955 -2.5750206 -8.372847 2.9581697 9.411538 -6.7791553 -2.73214 15.884146 -7.3098207 3.1162562 6.6140194 1.6528368 6.5366073 0.016727097 -7.8551035 5.603147 -11.458291 5.780854 -0.3025693 -2.4319792 -16.605116 14.4699335 5.5865297 14.361527 -4.3948812 -5.4848175 2.6652224 6.959918 -3.0236464 -8.044391 4.379223 -5.8278947 17.364178 -3.9937215 -0.88876265 -5.9438834 -2.0412064 5.9225326 -1.7570654 2.4381628 5.3938766 2.389236 -6.7358675 -9.350416 -3.1366076 -13.014184 -11.288583 -5.6612816 10.100331 6.3969374 -2.9619858 -21.377657 -0.4855082 6.8277392 -6.7616973 -1.2173567 -3.5114021 -3.2741542 16.331373 -8.32922 3.959384 3.7269824 5.586277 11.63615 3.3853605 -1.8313992 -4.637757 -3.6307511 14.522918 -20.114513 16.35905 7.3493094 -1.2490577 11.200966 6.9448986 4.5683465 -14.974289 13.843707 15.276907 6.828401 -2.0524068 -5.4172673 7.2107134 16.617939 -3.9354966 -2.128227 -3.783245 2.8986132 14.977053 -14.123144 -4.8856397 8.239372 -14.625695 -0.15739185 7.760424 -2.617931 -17.141647 3.3158967 4.7614174 -0.9139 9.619585 5.4232345 12.374649 -13.478577 -11.966167 0.59170216 -4.445039 -6.3779736 -2.4737017 -1.1890092 24.388775 11.967078 -20.77542 -5.6599336 5.544872 8.082016 5.399996 5.780399 -2.4964528 -7.258624 6.041295 12.498615 -6.969388 -0.9080243 4.7193832 0.42503902 -16.894232 -1.2161219 1.9934932 0.13306445 -13.475707 4.2885 0.3291098 1.7363282 12.336017 -0.5716966 1.1362274 -1.6748369 1.5931444 -5.336186 15.721377 1.3123322 -1.2199107 4.7686834 -4.092182 -9.523976 4.0728316 15.676552 3.7236798 4.895886 9.32723 2.2245128 10.100638 11.255678 -0.15940976 2.1249504 -3.1268504 -10.784642 3.926164 4.972254 -2.4667716 0.81735045 3.3423955 -0.7863013 5.433857 -10.221932 -10.926911 -0.45312345 -7.130793 -3.6861103 2.2939126 3.0830717 7.0509014 3.0977268 7.6650395 11.078241 4.018162 -2.6070104 -4.13003 4.312184 1.4103533 1.2257627 -5.657871 -9.442224 -1.9067907 0.59735215 -9.5056505 4.2597075 -4.87295 -7.9918494 2.037486 2.686071 -9.223758 -4.2307434 5.691338 6.822762 -1.9135605 -4.8291225 -3.5095131 8.520903 1.8979782 -7.7205653 2.2710967 -3.3327608 -7.503049 -0.91851026 -4.574526 0.9468924 -9.560853 -5.4250946 -7.8361936 1.5461696 3.7961457 1.9556558 1.6906456 -6.7512507 2.6178577 13.123629 16.2621 -6.242692 -0.94708794 3.0677786 -2.1917155 0.8086546 -16.79267 -9.546362 -4.0361805 11.452281 1.6496147 -9.844445 -0.76770735 -5.889236 11.774665 1.4234226 6.161394 -0.044431053 20.230389 1.9340456 -1.5185661 -17.631182 3.9405613 -3.914082 2.046914 13.968287	Orbiculin F is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at position 1, benzoyloxy group at position 9 and furoyloxy groups at positions 2 and 6 (the 1beta,9alpha,2beta,6alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is an acetate ester, a bridged compound, a benzoate ester, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from a 3-furoic acid.
70680318	2.2819915 4.015477 0.8247618 -5.8781 0.70722437 -6.9300175 -5.4810596 5.519508 -5.5736685 6.44043 8.287968 -9.470675 2.8690054 -1.4308966 -0.41185963 -7.137592 -1.0224826 6.8222995 -14.582964 1.445408 -5.2524443 -2.5953934 -0.3787184 -14.833775 -3.730727 6.656333 -0.30941564 11.284953 -9.69128 -7.3966403 -0.7259065 -5.7251697 -2.5107257 9.038971 9.300724 6.7589855 -6.8356295 16.092226 -2.4459808 5.758973 -1.496743 -9.722395 0.49857014 -0.41566554 -12.622578 0.023635656 -0.1092254 1.9112632 -3.9289732 6.789169 9.396596 5.2411532 8.424773 8.687068 2.1226149 -6.4020457 -0.23598045 -0.23247719 0.5810183 -5.5903745 -1.6331866 -12.060824 -0.9575565 14.341468 4.050976 1.8466697 1.0628726 -1.8598635 4.4529843 -2.6517258 2.8081996 -2.34672 -4.7174845 4.8473787 -4.593478 -0.16344854 -3.6982386 8.510583 4.4845815 5.6070995 -5.5985084 -1.6847942 -0.11597787 12.031445 0.13978763 -2.1210427 0.20216277 4.279927 14.535602 -6.0742693 2.5619023 4.601403 3.964207 -0.7665546 -0.6242546 -0.38703817 4.1708956 -2.667811 3.8525503 9.645722 3.7654874 6.0311418 -6.9024744 0.6795206 -9.846049 6.4395723 0.5695977 -0.21263678 3.607859 9.864029 -8.99284 5.341064 -8.65959 -4.845062 1.4597598 1.9436986 -2.8698592 5.772756 5.779831 13.471196 14.740292 2.3370779 -5.976237 -3.1138167 6.557473 -16.532387 10.76316 11.438058 0.20030457 7.868028 12.568041 -10.251405 -3.1918483 3.873468 7.2700477 -4.085055 7.227291 1.7322212 13.979977 0.66385996 -8.36013 2.072041 2.6984766 3.7155125 14.259184 -14.739648 -8.447428 12.975828 -8.212337 -0.21561013 2.9748821 -4.182364 -5.3909726 1.9689175 -2.8173335 4.8390107 4.047337 10.434049 14.702055 1.366923 -10.436078 3.8771405 -6.1317954 -5.0302024 7.915398 -1.0076337 6.7250023 10.432285 -5.3922143 6.4265823 4.9045887 10.23503 0.33886233 -0.040217504 -1.8865298 -0.19292006 17.395823 6.145353 -13.307696 -13.61409 0.84262 5.228799 -5.301472 0.80291396 8.095786 7.4324718 -3.5416677 0.7033421 7.4355536 9.797626 5.3961215 15.445315 -1.6899346 -0.7220139 -0.88304603 1.031579 3.7263842 7.8473215 7.0242877 0.4868397 -7.610269 -2.8045678 5.771695 4.5263186 3.2030919 -7.0071898 0.48438042 -1.1780193 2.6341603 1.3212756 -6.7567525 1.137849 4.9260063 -9.607828 3.5942252 -1.7834308 -6.31308 -3.001373 9.078738 -4.0271635 -4.948395 6.6690903 -7.128093 5.2806964 -19.178211 1.6855308 -6.221598 0.56924564 -5.8571763 9.488992 0.8299713 6.2052183 -4.9304338 -3.1851466 1.0976195 0.6317718 12.699686 -0.40293965 -7.747705 -1.9970134 -0.71977156 -5.1062703 3.5017958 -2.9983525 0.9492665 4.309493 5.2463593 -4.4804277 -6.267411 8.606081 6.159427 0.13284287 0.35918495 3.438312 0.372476 -3.8227665 8.125668 -9.07152 -6.691726 -5.552177 3.0377626 -6.3354034 -1.2313731 -5.077585 5.426335 -2.208141 3.4342048 -4.880359 8.656172 -2.5438807 -4.7134547 -5.618942 1.177199 9.311431 4.474492 11.390744 -2.7521749 -2.0278087 8.9356785 -7.4644923 -8.873285 -2.5855906 -5.840481 -0.64311445 12.560953 3.8163402 3.0763552 -2.6868145 9.493535 8.242191 12.352719 2.0496278 9.111586 -1.8917804 4.2071133 -7.295917 4.289925 0.71371 7.0643773 6.0278153	Callysponginol sulfate A(1-) is a organosulfate oxoanion that is the monoanion obtained by the deprotonation of the sulfate function of callysponginol sulfonic acid A. It is a conjugate base of a callysponginol sulfonic acid A.
95434	2.3378234 2.0689285 -0.74960494 -1.0133265 -2.151788 0.0026116818 -1.9347367 -0.12165015 -1.6766257 1.2281986 1.2865498 -2.0017023 -0.78112805 2.5483365 -1.0929477 0.86772716 1.8238126 -0.44552803 -1.5793246 1.8777698 -2.8161702 -0.65110475 -3.1931791 -0.8474652 -2.5283527 0.71833664 0.7440587 4.372895 -0.3867901 -0.7391668 1.7340313 0.4227826 -1.0634029 2.2435184 3.9999719 -0.42084056 -0.24375138 -0.25703084 -1.5269291 0.33106557 -2.3767455 0.4876879 2.793856 0.501331 -0.96626353 -0.5666418 1.4974942 -0.37720317 -1.409774 1.6380414 2.4385371 0.012968428 -0.09432871 -0.31509632 -0.045497183 1.824234 1.6985489 2.2819223 -0.8311756 -0.7649067 1.6291975 -3.1451678 0.4818908 3.3257048 -0.22459173 0.19619864 0.90468603 1.1526248 0.422133 -0.98146915 -1.117387 2.100874 -0.8892635 -1.2544612 0.73354894 -1.284277 -0.227659 3.7729063 1.2209533 1.9858809 -2.3309927 -0.66247344 -0.07769749 2.970485 2.0565434 -3.2603834 1.61229 -1.685192 5.5437083 -2.12391 0.25090495 -1.9242034 -1.4340931 1.1520119 -1.1970356 3.4965985 -1.629983 -0.02542521 -1.6259847 0.6996807 0.770137 -2.6939552 -2.7847605 -0.28023136 2.4399638 0.29138124 -3.1807415 -0.14339414 -2.300742 2.069884 -1.3024313 -1.0321987 0.89725894 0.40306437 2.4506671 -2.0462751 -0.38650316 0.47997668 2.278292 2.2829092 -0.81821036 1.3296248 -1.7449801 0.15773234 1.5283427 -2.4965148 3.1214864 1.5889554 -0.6569268 1.8820689 2.2155309 1.1401918 -4.331088 1.6293135 2.9131453 -0.54853857 1.4686254 1.244201 2.1237137 1.3752797 -0.79201335 -0.43764225 -0.09063786 2.0960848 0.2873349 -1.4252431 -1.8616445 3.0408382 -0.52010816 0.65289783 -1.6741787 -0.07971847 -2.1938717 1.4238597 0.9587486 -1.5133661 1.183692 1.3261331 1.3624392 -1.5135063 -1.6285585 -0.25198764 -2.815579 -2.028274 -2.3752694 -1.6975148 3.138805 0.79634494 0.58481085 -1.2202156 -2.415217 0.99164546 0.88390017 -0.7887899 -1.7010002 -0.34062597 -0.7373073 2.7673786 -1.8395147 -0.48933536 0.37382784 0.7970635 -1.6377035 1.210306 1.7842193 -0.41982228 1.2901535 -0.28193754 0.06963444 1.7229466 1.9181006 2.3732445 2.137325 -2.1299858 -0.34750026 0.9390389 0.67605567 0.1312198 0.63290465 1.324923 2.3528273 0.59966415 1.2804152 2.2983243 1.5671592 1.8576179 0.7057946 -0.30571082 -0.19289 2.2880304 1.9419836 -1.609973 -1.2322762 0.44320723 0.9860306 1.2832339 0.057988502 -2.1989133 -0.8551483 0.38632894 1.9736503 -1.7634903 -0.28107816 -1.0721824 -0.6151293 -1.5962355 -1.4231586 -0.19465214 -1.6481428 2.2755895 -1.7672096 -1.0534885 1.2924268 0.19283414 1.7648289 0.42128125 0.39440918 0.8128154 0.42597342 -2.101708 -2.209742 -1.31631 -0.9127307 0.38050845 -0.8324695 0.30927455 0.11936255 0.7072566 -1.4695554 -0.830948 1.9929403 0.87464666 1.3332375 1.7219282 -0.6757185 2.0219066 1.7861137 -1.6655363 -0.3343858 -0.16741252 -2.146294 1.1815124 -1.8917217 0.20516597 -1.9665414 -0.5259955 0.6814812 -1.0771334 2.845195 1.3905057 0.007004313 -0.91577363 -2.1075373 0.5674916 2.873691 -1.3082016 -1.0487058 -1.7015865 -1.3206786 -2.430974 -2.502915 -1.3787733 -0.92710084 0.96751785 1.1366234 -2.578071 -3.1886861 -0.9153562 2.1549356 0.9700813 0.571949 -0.46385312 3.1729536 -1.2291826 -1.0743661 -4.009629 -0.466567 -1.0835629 -1.0994545 2.2297306	1-cyclopentylethanol is a secondary alcohol that is ethanol in which one of the hydrogens at position 1 has been replaced by a cyclopentyl group. It is a member of cyclopentanes and a secondary alcohol.
53477649	-2.4730859 9.060895 3.8149328 0.7069978 0.9869939 -23.517277 1.5918518 -1.5581402 13.994326 4.8553 -1.8404897 -6.617128 -12.596148 10.228739 5.866894 -2.0902188 6.5354114 -9.5797615 -29.627861 13.274895 -6.978875 -17.413855 -12.299107 -5.005397 -11.116629 4.0666933 0.7423444 6.664078 2.0911772 -6.2237673 2.7812634 -1.2149479 3.7310083 10.568165 21.284746 -1.5454277 -7.3204303 11.366508 1.3778282 -0.2596019 -14.072774 3.8554518 -2.4797397 1.4644192 -3.2876775 -0.19473931 -1.7519472 7.5597324 -0.97273296 24.258026 7.034409 -3.7953382 11.28777 -0.18585473 17.11351 1.5685214 -5.556579 11.002741 -4.8859863 -2.3024077 4.090337 -8.406272 0.6709246 7.08564 -6.5765257 -1.2101766 4.2093 6.669727 -2.1652143 -9.450872 0.81181085 6.1342554 -11.33037 5.1078506 1.1147488 -8.250259 -18.61086 13.868815 -1.0676448 3.263037 -10.334093 -7.995366 -5.7539887 3.5245488 5.723039 -2.19698 10.587945 2.2487743 8.604624 -4.671019 -1.4081008 -1.2460623 -1.3708738 2.5370522 -2.0923626 -5.953629 8.888749 3.8347087 0.91852915 -4.1941648 11.706761 -1.3611127 -15.334583 0.42093456 12.826932 5.2974343 0.12071468 2.5630298 1.5422755 4.3662477 -8.292191 7.649878 5.7863216 -2.903495 17.805544 -11.689727 -4.291434 5.236477 12.103167 8.960187 10.887733 3.4761152 -14.536294 -4.009975 6.161719 -22.60391 18.678143 8.196318 -15.647877 8.482748 -0.029915258 3.683322 -12.966014 18.30114 25.591312 5.2208843 6.95811 -3.8168442 15.55893 15.477237 -9.631657 0.107376166 4.846385 3.9089565 24.788578 -5.6152415 -10.129211 18.661016 -15.108994 3.0264745 11.298719 4.8397665 -9.861282 4.0405817 -1.4061089 7.5758567 21.881752 10.5913 21.30077 -5.733671 -19.566204 1.6336334 -9.132033 0.058292896 6.4085126 -2.71862 33.10289 8.377093 -10.970744 -1.0509583 9.313998 13.077893 8.681296 -3.1682835 -3.5427978 1.5628618 12.62697 12.575581 -2.791184 -1.6714243 -13.829513 2.601103 -11.559106 -1.4532723 1.4765987 -5.1120043 4.7226315 -10.649268 4.6356783 -1.8965985 7.0353293 6.294273 2.5526357 8.37698 0.8776435 8.903967 1.2865801 0.91781694 2.385081 2.2426984 1.8737881 -1.7128053 6.9108253 15.00337 7.1164346 -0.88404393 -4.0894313 1.0431271 -0.40929344 9.208401 2.476845 -2.3246229 -9.482253 -4.5672565 -6.576528 9.719685 -0.9182109 1.2447574 4.7062917 -8.211952 -3.141377 -3.7923524 0.99380046 11.367274 -4.7188087 -12.615518 -12.252956 1.2888331 6.2907147 4.516444 0.5782281 3.2498071 4.3481855 3.3641632 -3.9011886 1.1840214 13.414605 -0.8013664 -15.215281 -7.004737 -5.3583813 -3.0793128 -1.8223314 -0.8745747 9.686995 3.3291035 1.8517839 -8.347532 -2.108128 -3.536234 3.7633183 3.5211267 -8.536939 8.346976 8.883628 10.801137 -0.1716196 -17.846174 -7.4030914 5.5218115 -9.95463 -6.075133 2.648861 -1.1024251 2.7689176 -5.030992 9.0949135 5.82149 10.814197 -0.852202 1.0682516 0.4093733 0.43037325 -0.43485433 17.497955 16.265364 -0.85585326 -7.972148 7.725817 7.56018 1.8110057 -5.332975 2.4300992 0.42599183 10.704379 -10.709495 -7.589761 -5.274238 13.965557 4.393189 3.6192284 -7.444957 19.84824 -1.6456566 4.604843 -16.34386 -1.9311458 -4.5845556 8.1173 3.9864538	Alpha-D-GalpN-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp is alpha-D-GalpN-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp in which the configuration of the anomeric carbon of the galactose residue at the reducing end is beta.
188324	0.07363352 8.189263 0.0034718513 -1.1541033 -1.8009471 -7.9737887 -1.7797135 3.1056623 -0.9155287 2.2519758 5.5083976 -4.6472893 -1.3873628 3.7688408 0.4818942 -0.4544001 0.9114549 -0.070724025 -10.592697 4.325746 -5.662666 -5.211027 -3.8808963 -2.6770837 -5.1855235 1.9219073 1.1292408 3.9750278 -2.2363498 -4.288047 0.21343026 -1.6548612 -0.7071842 3.7159128 6.1569476 4.2015634 0.28193092 3.5577927 -2.646466 0.5423401 -3.0929375 -0.36095273 -2.392922 -2.488626 -4.6852665 1.8950548 1.9873393 1.0726737 -1.9532567 3.031842 5.4720626 1.0672963 2.7224994 1.9563488 4.372469 -0.14523096 0.3732558 1.9067758 -3.0570164 -3.471757 0.8414624 -4.976315 4.7940097 6.024319 -1.5975963 0.8141667 2.8025377 -0.021800578 1.0160539 -0.2100668 1.6401153 4.4474883 -4.5407634 1.9719534 -1.4609078 1.2046149 -4.478586 2.7817261 0.8699819 3.4789708 -2.5035655 -2.9956863 0.2711359 1.3414353 -0.0018095747 -3.366015 4.0594053 2.1388254 5.773932 -0.8995049 -1.1544744 -2.529467 1.3014214 -0.20736015 -0.22961076 3.1624877 2.7816644 -0.4733413 -0.06681875 0.62881726 4.613155 1.8359381 -4.465616 -3.6643662 -0.3766656 -3.048584 -1.8783822 3.1274326 1.6860278 1.4886305 -3.5970128 -3.7081552 -3.2272117 -0.35478097 3.1736104 -0.9879003 -3.3914433 1.3161495 2.87287 3.1742373 3.5906916 2.4545653 -7.3183165 0.6568237 2.038005 -3.7560492 5.6193037 6.518795 -2.8324106 2.4727538 3.2793944 2.6461015 -4.1676784 2.7802742 6.6909914 -2.4265273 1.7414271 -1.038915 7.464649 1.5819991 -0.86616373 -0.68389094 -0.06710425 3.9391594 6.8343067 -6.3312545 -0.839955 5.1512823 -3.3312817 0.63190424 3.2776444 0.1845277 -7.614528 0.8205486 0.76419497 2.4238505 4.6771507 5.2059536 6.0323563 -2.2471762 -3.883939 1.7831298 -3.1660786 -2.4309752 2.7199326 -0.5828103 7.201267 -0.09035131 -2.0305376 0.9467716 1.2392318 6.6385727 2.4295342 -2.9519715 -2.8807697 0.1917385 8.109671 4.1006446 -0.46360618 -4.3748713 -2.200116 -0.7708136 -4.923792 0.9337508 3.3001788 0.65638244 1.4780598 -1.4185092 3.0277607 0.9981081 2.7576876 5.2759857 2.2787802 -2.3580523 0.6831616 3.0330787 2.607227 0.6745542 -2.0075843 -1.3996567 -2.4170709 0.31358817 4.1248465 2.050921 4.3425636 1.4487687 -1.3832153 0.3238057 3.465741 1.9900084 3.4146705 -0.527725 -0.3034501 0.24691997 -1.4237621 1.5746226 -0.64344996 1.974683 5.400953 -1.9612651 -3.1132824 -0.0036869273 0.08017289 2.9160645 -3.5013418 -1.5018718 -3.1958313 1.5839282 -3.044569 2.9236891 0.03481683 2.5393038 -1.3412635 0.92450243 1.6829362 -4.0122457 2.6127675 -1.4218299 -3.7910764 -3.1683512 -0.6024827 -0.42690864 1.2976054 -2.4820085 6.274831 1.3865687 -3.817164 -1.5239112 0.067807265 2.2509348 2.9368207 1.4258949 1.0759267 3.596146 0.42316702 -0.8532171 1.181796 -3.5563917 -1.5436984 2.504265 1.376452 -2.2636566 -0.23312387 -1.4834082 1.4218627 0.064660236 3.894835 -0.63243246 3.216416 -3.3955894 1.2985096 0.13248459 -2.0460362 -3.4258215 5.8397136 6.9735417 -1.0466061 -4.4747524 1.7816045 1.0682448 0.48183364 -0.49330422 -1.7898515 1.9462101 5.951409 -2.2670908 -1.0217831 0.071281865 4.0776877 1.6121104 2.110286 -2.3903391 4.832901 -5.2165565 -0.786827 -2.7773037 -4.213353 1.6407008 3.4481072 2.2948663	Aldehydo-D-arabinose 5-phosphate is the 5-phospho derivative of D-arabinose. It is an intermediate in the synthesis of lipopolysaccharides. It is a conjugate acid of an aldehydo-D-arabinose 5-phosphate(2-).
70679057	2.0989153 3.025712 -1.9541249 -10.934459 -9.646596 -3.1865926 -3.8608685 5.043779 -7.0309854 12.080165 6.34834 -8.270129 6.78041 6.557804 1.9882035 -5.322102 8.183506 -2.8410742 -11.737476 -1.6025493 -6.644454 -7.067731 -6.869362 -13.145153 -9.803384 -1.6044217 5.3991294 20.650784 -5.411926 -5.3437824 -0.95331395 -1.9543431 -1.5367479 5.945673 13.631976 5.2563796 -0.24418834 5.4106164 -2.6508906 3.2105398 5.115601 -5.8222456 1.1067867 -5.4433837 -8.143049 -1.0026168 0.20049006 0.18698964 -0.9516273 7.6788125 9.151846 -2.616989 8.395882 7.1981997 6.4971704 -0.052648425 -1.6042565 0.49661922 1.382972 -6.165433 1.7991649 -9.861694 1.8008232 16.911676 -1.2934783 5.7181883 5.5556216 -2.389246 9.43901 -1.6015806 4.078049 8.124735 -13.074489 2.3318367 -4.0010166 0.51897526 -11.225901 6.720936 5.3290763 1.1414815 -9.877222 4.018833 -0.2857562 8.790247 4.538195 -4.3949165 2.2201328 -2.3587658 13.247105 -1.83376 -1.8981404 4.0302944 7.2348757 2.6944108 -1.4521565 1.9636478 2.7507768 0.6676703 1.7263224 1.662591 6.992421 -0.8445293 -6.890406 -4.320004 -6.6193905 4.2622433 -6.269897 1.1594732 4.1734653 8.034178 -5.2644057 -2.9273045 -14.294976 -1.6126056 -6.2165422 -4.1709695 -4.311811 4.142887 7.169969 13.04904 7.7478013 2.8350117 6.4431133 2.7399 0.56009024 -15.415021 9.522895 10.409444 -4.2155604 4.807922 10.774037 -6.3245196 -12.75773 5.3149304 6.6624007 -3.7486565 -2.8857548 4.719516 19.623768 2.4710824 -10.174452 -0.7586274 -0.6068446 10.315157 7.2058506 -25.469791 -2.7942958 3.2785845 -14.6925125 2.3712802 -8.295291 -4.0190387 -16.982313 11.887378 6.6031795 -5.1133237 1.2715133 14.659578 13.823181 -4.2650156 -10.187326 7.520809 0.2444191 -13.478097 -1.934334 0.6025187 2.528339 11.578237 -6.2145724 2.602014 -0.70579743 12.847245 -4.329449 3.8023086 -5.273136 -6.546099 14.503543 9.85105 -7.5270176 -9.9861555 6.4077578 0.39563078 -5.7442026 -0.1858106 11.207715 2.4098458 -11.609608 1.3131506 3.8471022 7.1410356 4.291357 15.458706 1.6867009 -6.7328963 3.1975465 1.5052307 8.768582 0.8257829 5.536815 5.9884877 -1.8948445 0.32943907 6.1056714 5.2761188 -4.139161 -5.4943414 3.3371537 -6.094056 5.926754 0.41680652 -2.9424648 3.4603639 -0.9982094 -9.398167 2.8559213 -0.16482031 0.752815 -2.0098073 10.561411 0.35411954 -0.5572711 10.617467 -6.232567 5.4594107 -19.332968 6.5892677 -6.7865653 5.165739 -4.172629 8.065162 2.1257255 3.4762237 -0.1953204 -9.76119 8.306036 0.020048022 5.1646295 -5.146087 -4.074639 -9.000585 -2.4837792 4.980392 4.914348 -7.3065095 -0.82371974 4.9050508 -3.5750284 -2.634283 -6.8333154 4.8310447 3.4493642 3.6642022 2.1696591 3.598813 1.7065113 -3.3864563 7.3880925 -5.510169 -2.3302712 0.5855284 -0.44007444 -5.402567 -5.673274 -5.712703 -0.69660914 8.840498 7.345393 2.1070414 5.5516987 -2.9308503 -7.537818 -5.902417 2.1041546 4.501611 2.187492 0.6987975 0.05817183 6.8188267 4.3483553 -5.2047505 -17.880447 8.3350935 -9.048563 2.1328132 6.260979 -1.0965807 -6.3018713 -3.55709 10.3167925 8.375597 9.850492 6.1517706 7.660978 -1.3596079 -4.0964584 -10.381765 2.5634956 5.685325 0.9335641 3.7556446	3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene is a triterpenoid obtained by methylation at positions 3 and 20 of C30-botryococcene with concomitant double bond migration. It has a role as a metabolite. It derives from a C30 botryococcene.
25113193	8.893652 19.993631 6.9987946 -9.788974 7.6674542 -24.076256 -4.990274 17.885216 3.253684 14.004378 18.190624 -16.0144 -1.5152307 5.6987743 4.540562 -12.465941 3.968102 1.1597267 -32.495323 10.515766 -22.942772 -18.84526 -17.738352 -20.350641 -16.804253 10.52985 4.03704 18.752558 -10.229454 -16.656084 -0.8924236 -4.4183054 2.1167328 17.118996 20.07515 9.669144 1.7129647 23.695639 -1.0192525 8.087788 -14.675596 -4.2561126 -3.5203238 -8.747082 -20.382088 1.09163 7.1188803 0.6986781 -4.0002456 9.248565 24.343285 0.07562878 15.437332 12.427965 19.767239 -8.273044 4.024587 -3.2989202 -8.931087 -12.468954 5.0163927 -15.605787 9.089279 17.022991 0.18576875 -0.6680714 6.9273663 0.6222274 6.2136226 1.0962417 0.070645295 6.0465984 -20.420116 9.145146 -2.7096539 2.147125 -17.80203 8.672456 6.0797977 5.674652 -10.563632 -11.732875 -1.4054677 9.579236 3.214938 -2.23707 13.904163 9.725759 19.320763 -10.283337 -2.9720693 2.5696268 8.030055 2.338609 -7.3162355 0.17230147 15.640968 -1.7288853 8.033732 6.6410966 11.369694 10.423173 -11.826679 -1.1737528 -6.66099 -0.817883 2.10755 -1.7346419 9.193167 24.576822 -19.636057 -2.0312119 -14.2171955 -2.844266 15.616312 0.14620884 -2.7383077 0.9331828 15.989982 15.706489 23.342852 -1.5560226 -27.298973 -1.009054 12.552915 -27.728476 29.73762 18.785662 -0.3897231 22.2418 16.928461 -3.1887376 -18.046144 19.34813 25.911707 1.2053727 10.19898 0.91446245 30.328281 14.279635 -3.1732116 -5.5467415 3.9497304 17.924812 30.084797 -26.9975 -6.216309 29.697742 -24.27537 3.5311508 15.840894 1.6865809 -24.185812 2.3082232 -7.7330637 5.9913645 19.614109 23.71922 27.022442 -10.229953 -16.638332 3.4636745 -22.35954 -13.53164 12.220239 -11.358334 27.798725 15.041896 -19.823097 2.0350158 8.798301 15.343155 9.83835 -6.733453 0.48021996 -7.24191 27.746304 11.398601 -3.8405137 -11.213689 2.3111734 0.19589739 -8.363846 -2.5289538 14.146831 2.106257 -3.6775513 -2.5359714 5.4486647 3.343816 14.72454 17.461432 0.5031975 -2.8577754 -8.225848 4.53391 2.336011 -0.44399354 -0.9603302 -1.1378952 -12.046255 -11.435031 12.114174 18.69375 2.9861531 0.70921993 3.1146092 -2.3792417 12.804835 13.452003 0.1834189 2.240874 2.2670043 -0.2417313 -0.6625433 10.033261 -7.414845 6.3793745 16.036757 -1.482064 -3.7825649 -6.0755267 -10.953789 8.686036 -23.055899 -9.71115 -5.3385644 -0.5177232 -1.870922 0.7081201 -2.0458026 13.391097 -7.9673467 -8.477589 2.0030022 2.28825 22.571571 -4.4903 -2.7787771 -3.3177834 7.315785 -1.5408971 0.19789138 -7.918231 13.843353 0.19410391 4.997308 -6.9307275 -4.7578 1.8097317 15.710346 6.7771792 5.2883024 0.48994106 -1.9521757 7.023446 6.900061 -21.557472 -7.6547785 -6.4734206 -0.06593588 -10.030489 -2.8640924 -5.3223157 9.383029 -4.0731125 5.130831 0.54856044 12.853306 -7.221908 -2.3429155 4.5809555 15.22538 0.54895115 21.603354 8.726962 -2.2117047 -14.765314 3.5351772 1.7231032 0.53759795 -7.9106946 -10.287883 -0.83870167 16.799566 -6.6994376 0.4185297 -8.015001 9.9623375 -2.5377595 20.21522 2.0612378 16.61329 -6.006715 5.729744 -19.46052 -0.8133494 8.844141 7.6101665 9.8109255	Lauroyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of lauroyl-CoA; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a lauroyl-CoA.
180912	-1.5348653 4.4867516 -4.0274587 -2.7930121 2.328133 -5.4314322 -7.6199727 -0.20294276 -0.5950815 -4.2578936 7.0616765 -5.259139 -0.9539601 7.323111 3.0436232 2.1663735 5.354187 1.1127528 -12.428678 4.72651 -4.856558 -5.2398047 3.1911426 -5.0117974 2.23615 -0.87855875 -2.269071 7.9147468 0.7310359 -1.3122163 -2.1447492 -3.01129 8.355876 6.0898514 0.48157555 6.523904 2.041936 -0.05007067 2.0827274 -2.1394966 -3.33602 -3.1518044 0.75805676 -8.478453 -0.4056107 -2.0121646 7.5736985 -7.306573 0.7495542 3.6761515 4.34083 1.8660511 6.208282 4.772635 0.22518033 5.3569636 -7.683928 -3.7880297 -6.2789702 -1.437342 -1.1265891 0.9261082 0.11185217 2.9022057 -0.72661364 1.1127851 1.5732797 4.8361387 -3.9847455 6.222295 3.5677333 3.2823386 0.21462023 -1.9186503 -1.8877345 -2.552905 -0.6040046 6.9486804 10.749263 8.429779 1.9008629 -4.664474 -0.7139871 -1.2892982 -1.5024748 -2.1486435 -1.017285 -0.22183938 9.170167 -1.9102622 0.2876808 -5.8514695 0.006047547 1.7868724 -0.5768369 4.1267686 -2.8205547 3.503232 -7.031625 1.4324536 4.1297703 -4.6058545 -8.47517 -2.5304573 3.9125314 1.003959 -0.90552527 -0.6724159 1.0461663 -0.21434158 -3.089358 -4.813681 -1.8133746 -3.5716803 4.293629 -3.989064 2.5970562 0.8492418 0.19089279 4.3191876 2.5697708 -4.8541493 -5.6174955 -2.352188 6.1358027 -2.5189667 3.6733105 2.054149 -2.4208248 0.29904205 2.8352854 -1.2568598 -9.087204 3.7867715 8.801586 4.707378 -0.6856028 -3.3148212 3.5392914 4.689661 0.4823113 -2.3256967 -1.0725873 1.7971576 6.801114 -8.15531 -3.7351227 3.5337367 -6.796889 -2.0932517 7.5022516 -3.3078942 -11.136393 1.4750229 -0.76498336 1.0959983 7.3933363 -1.314804 -5.3008046 -5.326776 -0.22023308 -0.2106851 -4.3113894 -2.5649567 4.8665357 -5.4913054 13.280649 4.431286 -3.3155713 -3.6230042 -3.2094395 0.7770121 7.8762913 -4.976189 3.1063921 -4.186886 2.7893481 -5.431296 -3.9370625 1.6657774 4.7644134 0.80110776 -5.7598085 -4.3695035 4.4707537 -0.083889104 -8.2506895 3.8322053 -0.87042356 0.06349486 7.3746014 0.86669034 -0.13224809 -0.7673068 -7.595525 -1.8296942 3.1991124 -6.1445594 -2.001024 -2.5211802 4.0305395 -10.822427 3.787002 0.8931447 1.198081 0.31785387 -1.9073977 -1.6944743 5.6079054 -0.5272677 -5.7190166 9.115803 3.1561966 0.7894561 4.6367073 -0.43663985 -2.2716756 0.33269507 -2.1390505 -1.265417 4.073182 -9.062302 -4.4164386 -0.57956755 -2.864416 -1.2281774 5.4801197 -10.738123 3.9152412 -4.6084223 5.5681496 7.0115786 3.746294 0.12439466 -2.5853708 0.577917 0.11298038 -0.05862136 -1.3660966 3.3065248 -1.1565648 -8.103716 -2.4823105 3.3392394 -1.6163168 -2.14845 5.611248 1.1646678 -4.3848267 0.21917835 -0.36486134 4.7422686 3.220797 -2.4597514 -4.2413745 -3.4101045 5.310647 -2.4116433 3.4599314 -5.498408 -0.4473203 -2.0006733 -3.4347136 4.2752204 -6.7514296 -2.087677 -0.6684264 1.5918047 1.3506497 3.5346603 5.2442274 -4.0284486 1.463374 10.440402 9.228061 -5.064604 3.3495362 7.3227267 -2.0685122 -0.70941705 -9.957379 -7.3103027 -4.755189 5.6424375 1.3466469 -0.44178647 4.0041494 -1.2806084 2.8205218 -2.6948166 0.38365346 4.3242464 2.9945161 -4.4844933 5.0528135 -0.7741866 4.0316453 3.7428727 -0.24678062 1.8155106	2,3,5,6-tetrachloro-1,1'-biphenyl-4,4'-diol is a tetrachlorobenzene formed formally by chlorination of biphenyl-4,4'-diol at C-2, -3, -5 and -6. It derives from a biphenyl-4,4'-diol.
14311667	4.658667 5.403012 -2.583321 -1.1658324 -3.671064 -5.850122 -4.98033 -1.5083197 3.1022255 7.849682 6.235986 -5.679006 -2.1535523 11.478622 3.125062 1.6139437 10.603102 -2.4362452 -9.531459 6.6746774 -5.476929 -9.598872 -7.72654 0.14248022 -7.708772 2.2103133 -0.06304759 12.887244 0.6087903 -5.3639965 0.8045162 2.1363423 -0.57060444 5.4318237 9.70103 0.5425522 -1.6739526 4.132197 -3.8647785 0.23311852 -5.917789 2.9007654 10.355863 -1.0472901 0.11182529 -2.5575051 2.9776385 -2.3872664 -2.5395093 5.585956 5.2957335 -4.141453 5.272924 -1.5574601 2.868184 6.577591 0.017041534 5.7396946 -1.7698047 0.5763317 5.8858542 -5.6106524 -3.9110935 7.7690544 -3.5861597 -2.3571372 2.2516437 5.4580164 1.1439195 -4.163271 -4.0542545 1.5630559 -4.5831676 -0.13553032 5.2210436 -6.035409 -2.4852831 9.084109 4.1535006 3.7765756 -2.5467505 -2.90047 -0.66798466 6.704814 2.4264972 -6.2024965 5.0697007 -3.9572098 10.550658 -5.0881925 4.4878693 -1.9645188 -2.790186 1.9309776 -2.4939392 4.953161 -0.38400525 1.024456 -3.8385403 -2.348199 0.32310107 -9.315059 -8.880086 0.41722062 7.279452 3.5431252 -6.341235 -6.9503145 -5.290029 6.8954206 -9.155002 2.9967883 6.094097 -0.4690688 7.26963 -5.5262017 -0.9669337 -1.0923817 5.2439404 6.1730275 2.9961457 2.5489485 -4.499577 -3.7237782 7.3988347 -9.490825 8.026536 4.2134666 -5.176005 8.229959 2.9729967 2.4330676 -8.570767 1.4236249 8.638627 3.7320712 6.248114 2.8003056 6.8693995 7.7987714 -5.4351006 0.7988999 0.40866256 4.408455 1.4602581 -2.931021 -5.7732706 4.874179 -4.082686 0.044745184 -1.8514879 -1.9844236 -6.3205066 1.8464051 3.7480378 -1.677878 6.4693413 3.2728186 5.1750383 -3.8675072 -5.4718304 2.5635521 -6.8315034 -2.5051498 -9.458359 -2.4575918 8.723517 1.0730538 -5.088205 -3.3948405 -0.4073705 3.3688595 2.4124131 0.7733692 -1.8449992 -2.7286432 -0.41468412 7.022796 -1.0359267 4.866851 -3.044974 5.4612384 -8.166358 -1.2067999 4.346371 -0.83974004 -2.454258 0.1603247 2.503906 2.0464852 7.1913404 5.496355 5.384319 -5.222464 2.0731106 2.2700298 6.2958503 -0.42677796 1.353247 2.8293538 3.5862052 -0.7549375 4.873039 5.9759684 4.838865 6.116591 2.639218 -1.0272497 1.6945133 5.8599396 0.27757505 0.47129157 -4.0117216 -5.0122547 2.4695077 2.637609 0.43495584 -3.4812524 -1.7862267 0.42001766 4.6994367 -6.8524303 -3.1425862 1.1767565 1.4969023 -7.2426558 -1.8980467 0.1780487 0.5845365 3.3828163 -0.5333752 -0.3822744 5.632149 -1.4632672 0.67215294 2.7820945 3.6191401 0.6901262 -0.5656389 -8.105532 -6.154404 -2.2699 -4.7225 2.673847 -4.7587304 -1.7178335 0.1309486 4.7817163 -1.6721065 -5.097473 2.6178064 0.9524473 -3.4198935 3.51284 0.18739037 7.316917 5.3231936 -3.3920631 1.1280485 1.837887 -7.0228467 1.4792598 -4.3129644 0.35185677 -5.8390303 -4.584846 1.9851387 -2.6427722 4.209499 -0.36206365 -1.3637756 -0.3993499 -4.3731203 6.0636315 7.392994 -0.7479416 -1.897899 -1.9516481 -0.9852706 -6.6662946 -8.3121805 -4.2578 1.5015509 1.8916311 0.21585011 -7.043256 -10.515422 -1.4592501 8.587186 3.6773274 0.1410388 -2.7073662 11.691165 1.4173698 -2.658521 -9.27041 3.346057 -3.237629 0.96825516 5.031207	2beta-hydroxytestosterone is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 2beta-position. It has a role as a human metabolite and a rat metabolite. It is a 2-hydroxytestosterone and a secondary alpha-hydroxy ketone.
147320	7.003547 4.608048 -1.9754771 -1.3819926 -3.004088 -4.016136 -4.6458826 -1.3469244 2.631976 6.9558268 6.412007 -4.8791833 -2.239886 9.866968 0.95994234 1.1172636 11.2964115 -1.5969542 -7.0242796 5.791554 -5.5777674 -6.935791 -7.644349 0.15122356 -8.000349 1.9932631 0.34916046 13.787704 0.006085895 -4.5270076 1.6721246 3.0612495 -0.40357706 5.357298 10.079585 -1.2333736 -0.96520513 3.6203465 -4.084036 -0.33343366 -5.701545 2.360772 10.925015 -0.42004836 -0.19821534 -2.3263474 3.6627057 -2.6394875 -2.7074127 4.207122 4.5315313 -4.147806 4.1444755 -1.564307 1.208002 7.696124 0.4752707 6.3224506 -1.7448162 0.7621039 5.6676345 -5.621781 -3.1933067 8.762281 -3.562257 -3.003359 1.538654 4.815315 2.4407918 -3.589075 -5.379565 1.8587352 -2.8554647 -0.9461952 5.719236 -5.955192 -1.5751845 8.891071 4.3347154 3.5712926 -3.0077147 -2.4052715 -1.304642 7.4139175 2.2179792 -6.9130487 4.0699916 -4.4664726 10.726224 -5.58873 5.540689 -2.4869053 -4.26744 2.4635642 -2.9850676 4.605388 -2.2527444 0.5959858 -3.552725 -1.5075355 0.40041643 -9.439589 -8.174522 1.2222209 7.166978 4.6134176 -7.5638967 -7.5848336 -6.2454557 7.694565 -7.9883237 3.1131814 7.4971766 0.042478077 7.2960787 -6.0198345 -0.30428952 -1.3038287 5.1659384 6.9926825 2.379138 3.3099072 -3.6678088 -3.5971444 7.4172487 -9.109883 8.573718 3.0726986 -4.5842943 8.02129 2.032469 1.9012604 -8.611071 1.8078195 7.902919 2.6411743 6.7469172 4.0440016 5.9693027 7.117112 -5.316775 0.47120687 1.3821923 4.769402 -1.2597594 -1.5968289 -5.906049 5.705942 -3.4876907 0.20666993 -3.3840244 -1.1723244 -4.43953 2.0108044 4.4755535 -2.383678 5.129714 2.7352028 5.106499 -3.6280704 -6.5289783 1.4664192 -7.4453773 -2.9724395 -11.488506 -2.8356922 8.248345 1.2888361 -3.3802128 -3.1620896 -1.4937932 2.648587 1.5770861 0.74464667 -3.1367686 -2.2525525 -1.7722871 7.0836687 -1.4390202 4.5147414 -2.6787443 5.603744 -6.739435 0.0231321 5.29921 -0.22994798 -0.43937662 -1.185421 2.4566846 2.495303 6.8788815 5.763253 5.1655407 -6.452356 1.9200057 2.7350705 5.6672225 -0.30389032 1.8848199 3.4841502 4.4738803 1.1924126 5.3655076 6.43235 5.712447 6.3021655 2.578522 -0.24935001 0.81573737 5.799341 -0.10110137 -1.4222215 -4.8588667 -5.239061 2.2809968 2.9971035 1.3982205 -5.03839 -2.193469 1.1250074 5.5630116 -6.4752917 -3.2682686 0.13445875 2.8161001 -7.202666 -3.0093074 -0.3691694 -0.26908195 4.9825706 -1.4694209 -2.1071632 5.269669 0.52699697 0.7746129 3.783615 3.0253332 1.7013867 -0.2349304 -7.3280363 -5.8217454 -3.3870451 -5.002317 2.1344962 -5.711079 -1.0675899 -0.06369671 5.787989 -1.532411 -5.1365886 1.9991052 0.9105483 -1.7469366 3.1516278 -0.3123828 7.878 5.6104484 -4.18979 1.170893 1.4619386 -6.6722603 2.1501925 -4.417318 -0.033052325 -6.2185483 -5.129692 0.9593345 -2.9269123 5.349823 -0.030285347 -1.6137391 -1.1843008 -3.955555 6.1954045 7.3483896 -1.296489 -2.0475829 -2.9217634 -3.3375485 -7.270587 -8.908032 -4.7776833 0.89338475 1.1551167 -0.81350386 -7.814733 -11.755324 -2.0810766 9.966572 4.188127 1.2145808 -2.8045456 11.31886 0.94111603 -3.1928568 -9.746542 1.8952118 -3.7213495 1.2593998 5.110618	17beta-hydroxyandrostan-3-one is a 17beta-hydroxy steroid that is testosterone in which the 4-5 double bond has been reduced to a single bond with unspecified configuration at position 5. It is a 17beta-hydroxy steroid and a 3-oxo steroid. It derives from a hydride of an androstane.
551259	2.1179118 2.2364058 -0.65561646 -0.60622025 -1.4717464 -0.10993302 -3.7366967 -0.5436137 -1.3904153 0.16865695 2.7227428 -0.70381016 -1.0997485 1.3975412 -1.1533333 1.0902438 1.7923536 0.20659721 -2.6818151 2.4447186 -3.6505542 -1.0778154 -2.6768541 -0.7529394 -3.0394642 0.8585231 -0.9316632 4.048392 1.3036243 -0.44755957 1.4361473 -1.2956027 1.633806 2.9382813 3.3732033 -0.32405847 1.3006096 0.59465486 -0.43952367 -0.65386856 -3.1589582 -1.7247467 2.6452558 -0.83286357 -0.3201122 -1.5022082 1.6428953 -2.7555532 -1.806901 0.8967887 1.9798388 -0.46571064 1.5401084 -0.063858554 0.5545337 3.2203012 -0.31300375 1.1382143 -1.6053915 -0.24693236 1.3061476 -1.9237559 0.5085929 3.565125 0.25073996 0.33522815 1.7714486 1.2810035 1.248378 -1.0502883 -0.9925334 2.4457397 0.5788824 -0.8958863 0.34082595 -0.9862286 1.0532234 3.849016 2.070415 1.672383 -2.0948088 -0.9164407 0.3448766 1.7161791 1.5782294 -3.9793715 0.9371892 -0.365343 5.6495705 -0.97948927 0.6474362 -1.8605933 -1.0274944 0.3045134 -2.8366106 2.8475935 -2.0922554 -0.34363958 -1.4952095 0.468228 2.8252125 -1.7966222 -2.3996506 -1.3208619 1.9583974 0.9805401 -1.2745612 0.53676754 -1.7270521 2.3926492 -0.8302421 -0.97535086 1.4804162 0.21065202 2.1486406 -1.4753585 -1.2951972 0.31094566 1.5771599 0.9810722 0.01861769 -0.33980292 -2.1058233 -0.67853343 0.9068333 -2.967561 2.9105127 1.6960138 -0.6312716 0.8288024 1.0704138 -0.7821207 -4.2826505 3.5311353 3.2157176 0.9264959 2.3694952 0.4032777 1.7948418 -0.104230806 1.2900399 0.45702162 1.4023299 1.6686751 0.3287335 -2.4604208 -2.1735704 4.3629336 -0.5568318 -0.7388238 -0.9700452 -0.017915085 0.48165607 0.6154841 0.6223835 -0.04176013 2.493382 0.6574721 -0.3148195 -0.48375243 -1.3880042 -1.0173227 -2.3652363 -1.579649 -1.9111428 -2.1697853 4.615155 1.436916 -1.4906924 -0.5891534 -2.0871253 0.4581938 1.3507341 -1.8154808 -0.20855083 -1.7132556 0.003361295 0.12623361 -1.6562871 -0.65829355 0.47099105 1.2460308 -2.1993737 0.35522422 1.6774067 1.1505442 0.09247789 -0.16180947 0.6306405 1.0937643 2.5614033 1.8612373 1.1213241 -0.59505254 -0.47316292 0.6541913 1.6252745 -1.4847995 0.644846 1.0059451 1.3842151 0.47712287 1.4030211 2.4314642 1.580719 0.9228669 0.084613815 -0.49442482 -0.96701306 1.1378148 -0.45513684 -1.0821066 -0.009122789 -1.205191 1.42161 0.4386381 -0.44700402 -2.6128774 -1.6850585 1.7073104 3.1190262 -2.5421834 -0.8907893 -0.67168516 -0.30379295 -1.1191562 -1.3426875 -2.3322408 -0.38113895 1.25897 -0.24933511 -0.27148506 2.2087727 1.4228268 2.026152 0.8613635 0.78684497 2.1856399 -1.3539336 0.4483444 -0.9626269 -2.686633 -2.1772072 1.8523396 -0.9552466 -0.7384858 1.6939615 0.93471515 -4.051776 -1.9929754 1.4566087 1.1380953 2.154721 0.9239757 -0.74185157 0.5368064 2.0091846 -1.4291883 -0.0157784 -0.71682656 -1.4167439 1.9344035 0.07976441 0.40370944 -1.4196965 -2.4866784 -0.28281498 -1.1092207 2.404335 1.3044279 -0.30616167 -1.258797 -0.47364593 0.4829813 4.4480076 -1.4641932 -0.3090405 -0.48208165 -3.023099 -0.9272367 -2.805664 -1.545923 -1.3417792 1.8964367 1.0418808 -1.2501371 -3.7854156 -1.2864636 0.8984503 0.48142597 1.1437788 0.15704165 2.2378218 -2.508805 1.4723505 -2.5681543 0.27996704 0.27188262 -0.8753764 0.9672469	2-(dichloromethyl)tetrahydrofuran is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a dichloromethyl group at position 2. It has a role as a metabolite. It is a member of oxolanes and an organochlorine compound. It derives from a hydride of an oxolane.
71296207	2.8379111 12.412932 3.33081 -5.8775454 2.2352386 -16.506613 -0.7549884 5.8263144 2.6514435 4.8919497 5.17395 -9.9275875 -4.2037153 2.087485 0.24983321 -2.9448462 2.6120055 1.4677825 -21.769192 6.3094554 -9.316466 -11.411638 -4.777496 -13.145994 -8.9436035 7.7353263 1.7654244 10.208147 -4.5154285 -7.84126 1.3014059 -4.2263165 -0.18763092 10.382819 15.8781805 5.131146 -4.861386 16.937769 -1.335439 5.610438 -9.24752 -4.9176927 -3.6078517 -4.339414 -12.318573 0.76272446 -1.8528494 6.5282493 -1.5094779 15.5114355 12.136012 2.715246 9.820863 5.0249767 13.385351 -6.421737 0.006608516 3.4773622 -3.2541976 -5.090805 1.5714709 -14.736366 4.221154 15.589285 1.4666536 0.6299368 1.9753301 0.18044806 3.4571292 -4.1186333 0.49886823 2.1127262 -10.867343 8.389913 -1.4484171 -1.2856305 -10.406688 11.705836 1.5919324 3.676054 -9.553728 -6.643574 -1.7247335 7.028984 2.886136 -1.3986341 10.195373 5.711076 15.723295 -7.591559 1.5231171 3.401943 4.9600925 0.032397658 -0.33437365 -1.3040131 8.76621 -0.016327972 6.832395 4.454064 10.869354 5.0255585 -11.856999 -2.039793 -3.3811948 4.2666388 1.4025397 2.885357 4.0271206 10.51641 -8.609329 5.4918823 -5.80461 -1.6546177 8.869323 -4.524767 -4.079101 5.907145 10.969635 10.695123 15.047644 4.0824203 -15.38616 -2.6071575 5.5870223 -21.045895 14.823285 14.766652 -5.3484178 11.584225 10.436333 -2.5873883 -9.80419 10.9333315 19.304817 -0.45149606 7.6379533 0.9433483 20.190758 6.904243 -9.194572 0.69130826 0.71519053 5.705106 22.021511 -17.193253 -7.703587 18.253649 -14.248241 3.48351 10.188922 2.4992676 -13.213182 3.8978174 -5.154993 7.130796 17.002602 15.79312 23.142427 -4.6453424 -17.81564 3.225885 -11.174873 -6.5736194 9.536976 -1.5322027 21.731012 10.68323 -10.753483 5.986751 9.718225 15.106885 3.359509 -0.6448415 -3.361131 0.024385855 19.071205 10.357424 -10.766538 -10.610956 -4.3387194 1.4374429 -10.040444 1.3431883 7.852442 1.8698113 2.128239 -3.0407994 5.5314507 6.2530184 5.7798104 15.747952 0.13881373 1.233454 -0.28586975 5.044522 2.9606588 7.113936 2.50752 1.421181 -6.9525437 -2.098202 6.956653 9.8909855 5.2239733 -4.9880657 -0.43564594 1.2020671 2.0530543 7.3547363 -1.2412552 -1.2371655 0.6417123 -7.777159 -3.1250408 3.390628 -7.8991065 0.23705012 13.387962 -6.5239177 -5.005599 2.3361223 -4.638685 9.606098 -18.1958 -4.822888 -9.142932 2.4699185 -2.8979218 6.631977 2.2231703 4.6375203 -4.5656743 -3.3216 -0.8047674 0.35647854 17.43486 -0.5212926 -9.760797 -2.4442635 -2.4327695 -3.0314572 2.3752675 -3.5866528 10.034264 3.1708927 0.5987925 -5.462444 -2.9043872 4.907186 7.0994334 0.7236128 -3.6878648 4.6708975 4.9437065 2.4415398 4.380958 -15.449118 -8.626474 0.17615305 -1.658906 -7.336217 1.2536373 -4.635443 7.8514714 -1.8799632 4.2567167 -4.8400297 10.440766 -4.796867 -3.8733094 -1.2362487 1.923391 -0.2994419 10.42067 18.888027 -5.5114985 -11.097368 9.862757 -0.0130966455 -1.365574 -4.5689287 -3.7066224 -2.848203 13.253723 -1.871166 0.0135020465 -4.885539 9.948058 5.2880626 8.816431 -2.3523054 15.341623 -2.3228147 4.844046 -14.02011 2.108792 -2.023725 8.959711 7.2235417	1-hexadecanoyl-sn-glycero-3-phospho-D-myo-inositol is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a human metabolite. It is a conjugate acid of a 1-hexadecanoyl-sn--glycero-3-phospho-D-myo-inositol(1-).
6442676	3.727545 7.4066215 4.2219305 -13.411563 2.7811508 -8.23554 -5.1424513 9.021557 -10.318578 6.304748 10.290749 -13.994312 2.0925124 -5.158541 -2.7913926 -6.846254 -2.0284693 8.435574 -15.436597 -0.6558955 -9.445376 -6.8669653 -0.08657339 -21.396759 -3.9138877 12.923958 2.1901007 13.085347 -9.31356 -10.051533 2.4891708 -9.059694 -2.1783853 10.0185175 12.325873 10.51758 -8.450811 22.225166 -4.2388253 12.150214 -3.1205559 -16.066551 -1.1491381 -3.4713326 -16.109365 0.5817806 -4.345924 6.5787487 -1.8459364 12.007729 11.439523 6.7079577 10.416073 9.195239 7.7480545 -11.733588 3.663627 -0.64840865 0.96223086 -5.908077 -2.584622 -17.809711 3.9010742 20.831821 9.394898 1.4054213 -0.09269397 -2.3972607 4.4303513 -3.9946525 -0.50974095 -2.8276029 -7.759025 8.787535 -4.3058085 1.3234651 -1.8857737 9.702296 2.614402 2.0738358 -12.257904 -2.9090383 1.3742484 12.771887 4.257591 -1.5629723 6.054098 5.0700097 20.767584 -9.397169 4.519617 9.699706 9.108065 -2.0236793 2.0322144 -0.42164275 1.318126 1.1017419 7.6155543 12.301948 8.573397 8.027814 -8.82708 -1.8661388 -12.855178 7.6427298 1.1984441 4.5284224 6.0631046 14.581548 -8.942378 7.7957277 -13.956151 -3.80263 2.458125 -2.5935328 -4.399354 8.015722 10.253692 16.459679 19.05129 6.9146194 -10.320594 -0.46110258 7.170505 -23.833946 11.983627 19.201406 0.5062251 10.888569 18.996635 -10.210062 -6.897314 7.855369 11.810449 -5.5920925 6.2216682 3.8083827 23.2853 -1.0709904 -11.093842 1.6661276 2.6107855 9.004694 18.28872 -25.340588 -8.112342 17.630175 -14.402793 2.0926642 4.2279153 -0.62909496 -12.288637 5.891259 -8.13228 5.0016475 9.245958 16.664255 24.617128 -1.9709041 -17.09048 3.6864018 -9.473219 -12.528338 12.9682 2.2749548 10.05447 14.397975 -7.720972 12.561076 6.0794287 15.240661 -2.045218 1.286679 -4.7223525 -0.8536558 23.342876 10.545989 -21.268965 -22.338947 1.7375681 2.2778008 -7.959728 3.9669497 12.7100725 7.5781097 -2.619074 0.4593543 9.405387 15.309521 4.0544066 20.88641 -5.3713 -1.8821815 -0.006809145 3.3596916 2.2025747 11.454705 8.847842 2.5154066 -9.226754 -1.0932564 6.1620283 5.5924788 3.2639923 -12.916847 0.6616152 0.2749775 0.72692615 0.84847933 -6.0896106 -0.8467386 8.763447 -14.861565 0.6376917 -0.8330077 -11.383053 -3.5865834 13.959994 -6.9029036 -5.6349707 10.904343 -8.096897 8.445446 -29.397322 4.009626 -9.071549 0.7259355 -11.423345 12.771805 0.33226278 2.2333522 -9.361542 -7.2749867 2.3615835 0.060285285 17.684624 0.90867364 -8.283525 0.8174844 -1.6467148 -5.5183578 5.7957296 -4.3454723 6.8556633 6.5924864 2.9446766 -4.767184 -7.321911 14.185906 11.070403 -0.9487173 -1.503461 4.645724 3.0451837 -7.0125146 11.361313 -11.721936 -11.571104 -6.946298 3.4193408 -9.884834 -2.0510046 -6.458599 8.987096 0.44551432 2.475178 -9.525814 14.174256 -6.0337563 -8.125637 -6.6136055 0.6905699 3.4366584 2.1858559 18.712389 -6.8602343 -6.0396123 12.0232935 -6.812326 -9.431709 0.45176417 -4.274924 -2.859396 15.908389 7.286846 1.8993503 -1.3027823 12.042853 10.11673 14.050454 3.591166 11.01986 -1.7083831 5.5359035 -12.464415 8.264864 0.1779541 6.929116 8.306299	N-[(9Z)-octadecenoyl]sphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as (9Z)-octadecenoyl (oleoyl). It has a role as a mouse metabolite. It derives from an oleic acid.
23691996	-0.8020251 2.5144851 -1.8307016 -2.6611304 0.17352587 -3.4644084 -4.6042676 0.69379985 -0.63695186 -2.3832548 4.315331 -3.054133 -0.7667765 2.328688 0.1370801 -0.3612735 1.7163215 -0.120920666 -7.912511 2.8063526 -5.5991287 -3.8434346 0.9085105 -4.5565267 0.7669012 0.70788676 -0.7349227 4.4771686 0.934912 -2.8271725 -3.2735486 -4.204975 6.170609 4.4699826 0.041435108 5.053845 1.8855951 1.5085845 0.67948437 1.9364355 -3.684683 -3.3415372 1.3789175 -4.5832887 -1.8084521 -0.3132415 4.3938313 -5.0483947 -1.5394505 1.4728985 3.7049837 1.2101836 6.3891115 4.313685 2.5026102 3.7607965 -2.9691377 -3.146922 -4.609617 -0.1286067 1.0804145 0.9328283 0.28686658 2.63948 -1.5179523 1.555909 1.8248367 3.4809663 -1.0203776 2.0170822 2.154047 3.975857 -1.4150814 -2.5290134 -2.1308358 -1.1776661 0.1608102 2.1336608 6.0220175 4.6580567 1.5100262 -4.494318 -0.8231612 -1.299264 -0.44055173 -1.3418896 -1.3477616 3.386823 3.5779126 0.4716705 -0.35004264 -1.9414488 0.2245205 2.1135283 -1.3282518 3.6420925 -1.7449881 2.1608021 -4.346747 -0.03798218 3.3596587 -2.4091551 -5.6489134 -2.8621686 0.17594904 0.14914696 -0.103582345 -0.42805827 0.9808338 1.1082927 -1.6985639 -3.3672023 -2.614735 -2.8888407 1.7285379 -2.0584033 3.1359682 0.6324291 -0.9060884 2.3068259 3.4954755 -5.1315875 -3.7655725 -1.9950204 1.6544214 -2.088796 2.7332578 1.3644972 0.20235285 0.53800714 2.6771214 -1.9519615 -5.7692876 4.043093 5.015314 2.6049962 0.56014985 -1.730765 4.300478 1.5798223 0.21308926 -0.73830575 -0.3454509 1.0373011 4.339586 -6.7603073 -2.0429153 3.3254905 -3.4923952 -0.7327671 3.4521024 -1.5137957 -6.0962706 -0.74020004 0.7030561 -0.33636856 6.2407465 -0.8965007 -2.3826 -2.5829172 -1.3990809 0.18355581 -3.470856 -2.768232 1.5018064 -5.0495768 8.317449 3.1588855 -3.3375387 0.10552822 -1.8678564 0.44694114 5.2771697 -1.9133277 2.521563 -3.0496638 2.6202655 -2.8170705 -1.6165404 -0.8269461 4.487094 1.0230091 -3.1004915 -1.9494185 3.4066277 0.47596526 -5.4480824 3.0248296 -0.20555654 -0.026474833 6.668366 2.7936912 -0.23291174 -0.7642864 -4.852268 -0.79004097 2.1408226 -3.0503094 -1.6681403 -2.465384 0.24829933 -6.0678315 3.1833498 2.017477 -0.19488889 0.29862118 -0.78897595 -0.49214196 3.4853098 0.105009735 -4.7871366 4.920098 3.1377819 0.52258533 4.0731673 -1.0975798 -3.1761296 -1.9298693 -1.5898827 0.6844475 3.3109598 -5.390501 -3.7386749 0.94805646 -2.9752092 -1.0536475 3.640261 -6.8339224 1.5699787 -2.977371 3.7129495 4.490912 1.3415844 0.20856804 -0.23688096 0.24186341 2.3788285 -0.46620142 -1.5985808 4.0657797 1.0908462 -4.8199825 -1.665383 2.4588118 -1.1639135 -1.5010873 4.129798 2.4826717 -3.9609172 -0.69367385 1.8717353 3.0517602 0.96721196 -1.5858195 -3.844957 -2.2338226 4.375526 -1.0683289 2.0397432 -4.043857 1.1883329 -1.1405439 -0.301316 3.2322912 -4.3925433 -0.76485294 -1.3063017 0.52814686 1.9265883 1.7126952 2.1070216 -2.0464284 3.840078 7.331396 6.5621333 -4.0540643 2.129532 4.152747 -3.992527 -0.4701835 -6.447212 -3.916617 -3.6360757 1.9737694 1.464973 0.88039273 3.056885 -1.1699786 1.821746 -2.8452682 4.2474456 3.273229 1.8153274 -4.6489506 3.1715806 -0.089131854 1.3471665 4.0744143 1.6271915 0.79077876	Chlorfenac-sodium is an organic sodium salt comprising equimolar amounts of chlorfenac(1-) anions and sodium cations. An obsolete herbicide. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a chlorfenac(1-).
70679089	2.1628556 11.276483 4.815936 -14.832013 2.8026702 -20.46637 -4.031813 9.757848 -4.64254 6.229141 8.997141 -20.789797 -4.041331 -1.3804684 -1.9536297 -7.2427464 -3.612746 3.1311486 -27.62184 4.5736423 -16.300219 -14.924655 -5.6244874 -26.246063 -9.953168 15.4051 3.7525485 16.59408 -9.758927 -12.981511 4.288087 -9.894738 -1.8372165 15.271478 20.037037 11.945165 -12.002071 26.9838 -6.5453906 14.151588 -9.791696 -15.554049 -3.1039267 -3.363278 -19.759878 -0.8214318 -4.8236833 10.031657 -1.5670953 23.14139 15.849841 6.198634 13.485486 9.496654 16.101364 -11.33325 4.558859 3.6669939 -0.43368757 -6.9766736 -3.2119632 -24.601257 7.189809 24.837326 6.8883524 1.1735624 2.838044 -0.074294865 1.556038 -6.4732594 -0.47403157 1.9727364 -13.07332 12.017655 -5.553635 -1.5927718 -9.386113 14.182675 1.8185568 5.9405003 -17.524275 -6.5531163 -0.9604438 13.66702 7.558565 -5.09936 12.777418 8.024413 26.815514 -10.466334 2.9985552 7.712161 7.9183016 -1.6491144 2.509172 -0.4279454 3.9771924 2.8823628 5.8537498 13.949095 14.219787 9.13373 -14.701231 -3.68762 -8.388652 7.96394 -1.0193887 8.345066 5.71708 17.182148 -12.478093 8.204856 -12.786736 -3.4624572 9.95069 -7.9476185 -5.379296 10.309662 15.570989 21.421036 23.664297 10.668649 -20.35744 -1.3035458 7.998092 -32.52758 19.616629 25.132414 -4.8357177 12.145941 22.140581 -8.377768 -13.134072 14.103914 21.410698 -4.6006727 7.9733677 3.231217 31.70226 1.4182274 -17.011013 0.7666122 3.3308518 11.9396305 29.783672 -30.963226 -11.808741 24.158983 -19.694355 2.9207628 9.653701 0.26333702 -17.227777 9.219226 -8.041789 8.019695 17.97577 22.404718 32.596233 -3.0671449 -23.46688 4.0859776 -13.110627 -15.662555 15.267649 2.180172 24.961678 16.378586 -10.669645 12.480135 7.850425 23.05 0.67190033 -1.6633446 -7.175114 -2.5249064 30.950233 18.260092 -26.661608 -29.361958 -1.8748181 2.6996782 -13.732394 4.7415023 14.380674 6.8650794 -1.0028054 -2.0168447 12.874107 18.170048 8.436797 25.044882 -5.218645 -0.9779968 0.0139018 5.8889356 1.7071081 13.56672 9.551244 2.2131433 -10.518237 -0.8737952 9.135663 12.042387 6.460951 -14.810242 -0.1268085 1.5251595 1.8563173 4.3855734 -2.301181 -4.5574355 3.6434658 -15.848103 -4.1743035 4.678761 -14.712589 -0.7499496 17.634739 -10.548896 -7.2976146 8.299462 -7.5406437 11.691164 -33.723232 -1.0421145 -13.737197 2.957115 -12.027991 18.284618 0.031717435 5.1203303 -10.152144 -6.420658 3.240832 -2.0055735 23.379765 1.5349919 -13.594189 -0.8328527 -3.8564153 -6.028926 6.546977 -5.9096847 14.022125 8.3462305 2.5019217 -8.9203 -8.800493 12.215336 12.647678 1.117484 -4.033041 10.048698 4.2267685 -2.190209 10.567284 -19.072948 -14.146171 -2.2795985 0.90210813 -12.286078 -0.27424717 -6.915172 10.657833 -0.8307668 6.0598717 -8.059384 18.649866 -8.083725 -7.0816827 -7.83659 -1.6106769 3.6902335 12.417173 25.478645 -7.0624905 -9.755016 14.995717 -4.3337717 -9.211458 -2.9476404 -4.4432974 -1.7950133 23.44936 3.1725175 -2.5696547 -1.0187044 17.720387 11.795486 16.904764 2.5244114 20.677395 -5.5788045 5.386305 -21.879274 6.7465754 -2.059079 11.7951565 11.139459	N-(2-hydroxytricosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
126456543	-2.1054196 6.260273 2.7297392 0.18912058 -0.22240081 -14.910246 1.4923012 0.029051296 9.833177 3.2610319 -0.88949555 -4.4097395 -7.1109433 7.5059156 3.2431445 -2.008435 4.501626 -5.4715896 -18.937702 8.249768 -4.597019 -11.519448 -8.302119 -3.567083 -7.0430093 1.7713658 1.3890909 4.6004524 1.0564513 -4.2094345 1.7251252 -1.7508252 3.208732 6.887104 13.549651 0.31200805 -3.9684052 6.5838065 0.87815577 -0.06521962 -8.172386 2.3610513 -1.5187277 0.28787553 -2.3546357 -0.05829317 -0.46377972 5.3733945 -0.98391044 14.97593 5.5598893 -2.2574244 7.7579665 0.84572786 10.275077 0.4227841 -3.899876 5.831397 -2.9162993 -1.3621751 3.2466822 -5.2925873 -0.27054554 4.109575 -4.1259093 -0.53167254 3.3898146 5.0995874 -1.23688 -5.896631 0.6503444 3.7502577 -6.357823 3.2336528 1.0511773 -5.5644875 -11.736914 9.190634 -0.18596035 1.8012252 -5.2405014 -5.894733 -2.6944733 1.61867 3.3054416 -0.8246152 7.883579 1.8025866 6.1327744 -3.5846486 -0.2659626 -0.4563083 -0.07261385 1.4297104 -1.739809 -3.7111619 6.665304 3.0187597 -0.24321733 -2.8189392 6.3743515 -0.76873225 -11.15988 -0.11660749 8.490661 3.0600698 0.35939193 2.3190117 1.1739309 2.7008772 -5.55611 4.018291 3.5667427 -2.7526684 11.080968 -6.801544 -3.3187745 2.287628 8.288466 6.2229137 7.3427153 1.607393 -10.439145 -3.4783432 4.8149185 -14.181045 11.9788 5.9204445 -9.102931 6.241141 0.44419512 3.3218997 -8.690898 11.1071615 17.328356 3.8876102 5.826731 -1.6545472 10.809244 11.094617 -6.0280046 0.045381177 3.0899034 3.405538 16.561516 -4.281272 -6.468541 11.491243 -9.786005 1.2603219 7.9346046 2.6206362 -9.696886 2.417954 -0.6484244 4.0749836 15.021474 6.861458 13.7767725 -4.035749 -12.50725 1.8759515 -6.9908204 -0.6626881 4.566739 -2.0840242 21.856464 5.129022 -8.360329 -1.2388128 5.579472 8.546086 6.514275 -2.7386022 -2.777042 0.21682727 9.223018 8.708697 -0.9228628 0.8829376 -8.542864 1.5384157 -8.576606 -0.76621705 0.83452916 -4.1891026 2.9552689 -5.962738 3.0800338 -1.616457 4.7203155 4.7201304 2.1455266 5.31535 0.39569536 6.5577526 2.338902 0.3903753 1.0556539 1.9280498 0.6792451 -2.392857 4.1776223 10.5088415 4.475365 0.102381326 -1.6228836 -1.0568941 0.7979518 6.034145 2.44651 -0.71069455 -5.0097313 -3.1699455 -3.9054823 5.6315 -1.3049619 0.71867853 3.7781737 -5.6245375 -2.2136893 -3.380814 -0.4807607 8.0278845 -3.5081553 -8.485588 -6.99784 0.90495133 3.40428 1.4688885 0.68640035 2.0859137 3.5728054 2.2449884 -3.0036104 -0.24818799 8.81538 -0.89244336 -9.360462 -4.887049 -4.0756364 -2.7710657 -2.1733677 -1.0511268 7.0647883 1.7327541 1.2262212 -4.684284 -1.8728644 -2.397904 3.776583 2.9691317 -6.1157503 5.0751877 5.6775794 6.3414044 0.70648426 -11.555637 -5.501525 3.4936316 -6.3586287 -5.1598816 1.1611991 -0.11956981 0.64260477 -3.4216602 5.859163 3.1550717 6.5318804 -0.58533436 1.562855 0.71839416 0.02403038 0.37636352 11.318211 11.406623 0.043267623 -4.401923 5.328389 4.6372533 -0.075512394 -3.1330528 0.72146523 0.8189879 8.193632 -7.4104824 -5.6405935 -3.358273 9.930248 3.89886 1.4727609 -4.209811 13.918119 -0.8640078 2.987903 -11.301234 -0.18957019 -3.2983656 5.338425 3.5702424	4-dehydro-beta-D-glucosyl-poly[(1->4)-beta-D-glucosyl] is a beta-D-glucan consisting of (1->4)-beta-D-glucan in which the residue at the non-reducing end has undergone formal dehyderogenation resulting on conversion of the hydroxy group at position 4 to the corresponding ketone.
52921820	4.259321 8.14438 1.5051442 -7.082584 -1.3566687 -5.567999 -6.717177 2.4152007 -11.931414 8.432039 14.152098 -8.158728 5.542876 0.705524 1.4873937 -4.378365 5.412256 7.926258 -13.130567 1.8574893 -0.84550023 -1.4396546 1.5464342 -12.43107 -5.347651 7.1723 1.9179261 13.441401 -6.464981 -7.067051 0.028491292 -6.6237755 -3.815507 5.6365156 14.967886 9.392095 -1.3868637 12.986692 -0.5252985 7.783252 2.070035 -12.210466 -2.311897 -1.9909958 -10.995223 3.4968674 -0.7671792 2.4983358 -3.2953603 5.508833 9.843923 7.322042 9.185626 8.08869 3.086515 -7.8631816 -1.5643623 0.5132647 1.3237321 -5.3698015 0.24289307 -12.666846 -1.0466104 15.938697 4.6334896 1.4843285 1.5246797 -0.79980797 5.8527155 -11.481295 4.8162174 -3.2706292 -4.956343 2.9508991 -1.2817667 3.857545 -2.8127074 10.245342 5.233142 2.5907922 -5.4031296 0.5202665 3.4012077 13.605508 2.63056 -0.97795725 -1.5967786 0.1035014 13.247196 -10.709155 2.896252 5.1646814 10.473484 -3.5295742 -2.1214228 -1.7459592 -0.81505626 0.643512 3.2544873 6.0541053 5.134095 2.3871303 -6.8475094 -1.3554072 -10.425864 8.020775 -0.30219597 1.6521374 6.125159 9.461636 -5.7158303 3.3444998 -13.457366 -6.0536914 -1.6635755 2.2357943 -8.413966 9.443325 8.125173 11.900167 17.112957 1.5854249 3.0561943 0.72787446 10.580605 -22.55496 10.382212 16.082073 -5.393573 12.430335 12.806346 -10.266153 -5.1491866 3.009896 9.787906 -5.4083357 4.9745893 0.64689314 14.783371 4.5046725 -4.6828394 0.7132295 3.6570327 5.567522 11.127046 -19.234844 -5.833396 12.699127 -10.045082 -0.75785935 -0.6098325 -2.6747043 -12.018234 3.146872 -3.880789 2.8114946 1.0167874 11.036563 18.070988 -3.4604506 -13.586481 6.8454595 -2.381722 -6.6228323 11.721978 1.6949043 3.2171292 13.197135 -4.385776 7.6772604 1.2340293 8.786775 -0.76451766 4.3257527 -0.5872795 2.882917 15.131941 3.4912856 -10.349777 -7.762871 0.6951525 2.9972692 -5.4173913 0.33585596 10.028592 3.8020058 -4.8097806 -2.091744 5.8017764 9.32036 2.4352748 13.728036 0.2974924 -2.1956096 2.802511 6.7305593 7.0875807 6.1936855 8.042945 3.2982445 -2.056196 2.153399 2.9068444 0.27965713 3.911535 -7.5690265 1.1947186 -5.31505 3.0054016 -2.772871 -5.4607067 3.3821704 9.323235 -12.755381 5.3610787 -5.3153806 -0.25438565 -8.569239 8.473832 -5.81952 -5.4964314 12.435022 -8.103499 5.137416 -21.116106 6.518064 -9.826768 -1.9874707 -6.5489545 7.3219447 5.6161456 1.8862064 -2.3665004 -6.5796313 2.7497284 0.7127446 13.240429 -2.8622584 -9.727007 -6.1353216 -3.3267891 -2.2888074 2.473931 -2.257772 -0.105812214 5.642598 -1.4000083 -0.06388247 -5.686568 15.182168 10.92714 0.9679551 -2.1051738 2.5598454 5.1725545 -6.8040605 11.9931755 -4.612895 -11.403701 -7.5011077 5.357585 -6.3716455 -4.692441 -5.2440143 3.3186078 2.2209313 7.764172 -6.797804 10.627257 -3.2636516 -7.1540813 -2.9381175 0.27499455 3.512625 -3.1729593 16.164656 -2.2612295 1.2854341 9.828213 -6.651255 -9.201569 6.7820115 -4.2513685 1.1999754 9.213234 9.71959 2.1502004 -5.6500225 8.667897 9.664206 6.711352 1.8488532 6.453237 -0.84549814 5.5420794 -2.4872499 4.548428 0.8532976 1.8602319 3.0138113	(8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid is a very long-chain omega-6 fatty acid that is hexacosanoic acid containing five double bonds located at positions 8, 11, 14, 17 and 20 (the 8Z,11Z,14Z,17Z,20Z-isomer). It is an omega-6 fatty acid and a hexacosapentaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoate.
102288	-1.6929309 6.1843133 0.7588711 -2.7815113 -3.550159 -7.186705 -3.5388725 1.3998474 -2.322727 1.2748597 4.660321 -5.268813 -2.2790449 3.1510797 0.1419931 0.12015298 -0.030725006 -1.0324601 -9.944917 3.0658062 -5.2579217 -4.461659 -1.7628744 -3.3431532 -3.1407974 2.222241 1.9309814 3.4127295 -1.6336738 -5.013656 1.4172611 -3.6581686 -1.6749389 3.3949442 5.3278313 4.1562715 -1.0963279 2.9455483 -2.967278 2.031961 -2.639106 -1.7592049 -1.5863049 -1.3515737 -2.7841704 1.6464292 0.44984037 2.7819092 -2.13067 5.1567736 3.9311938 1.4959408 2.2571871 0.9316462 2.608704 0.86813825 1.573071 3.169312 -1.7535783 -2.238951 0.19872451 -4.7879047 4.196533 4.1631384 -1.5901234 0.10546814 3.6481268 0.5950602 -1.5832752 -0.7809266 1.7655798 4.3032527 -2.4759917 0.7783836 -2.9005551 0.3100276 -3.1152077 2.0246253 0.95268834 3.3272817 -3.5131876 -2.8829238 0.70482296 1.9557276 1.8711818 -4.1184587 2.7344508 2.2210364 5.6353436 0.23071948 -0.44500318 -3.30951 -0.19996789 0.5504801 1.681637 3.7126203 -0.28333086 1.3503617 -2.5269907 0.6546238 3.4528716 0.28072286 -3.5507398 -3.9728045 0.9042105 -2.7673085 -3.3915167 5.33815 0.513468 -0.7379559 -2.4969633 -3.5640302 -3.044069 -1.2227442 2.5468574 -1.6812524 -3.6586306 2.8539069 2.4863713 3.5209746 2.264805 2.9181187 -4.713296 0.31213534 1.3538007 -2.749525 3.937666 6.075166 -3.278092 0.5841768 2.577877 2.760178 -3.2711546 1.5886247 4.9389815 -2.3999648 -1.0772012 -1.3710227 6.9497237 0.3214327 -2.3613708 -0.73041475 0.7435244 3.7192612 5.7307386 -5.5654244 -0.7456703 2.6857812 -1.5215575 -0.01825434 1.3226612 -0.25354627 -6.5092425 1.6680906 1.8861815 1.252413 3.274278 3.4089315 4.7673845 -1.5721276 -3.3203719 1.2127343 -0.6109102 -2.8371832 2.4692628 1.1407301 5.8716435 -0.80369186 -0.22759397 2.23179 -0.33799738 5.89549 1.2801806 -2.7374966 -3.0996633 1.3228818 6.73476 5.317081 -2.708424 -6.007126 -2.381606 -1.0904303 -5.396149 1.8169409 2.0027883 -0.074830025 0.4267294 -0.6870637 3.6837213 2.162608 2.5640826 4.196092 1.1553159 -1.2714511 1.4026182 2.3230906 1.9329872 1.3206885 0.03449414 -1.1787999 0.24020326 1.7685201 2.531996 1.3195294 4.2069526 0.23440912 -1.9003924 -0.25402302 2.759247 -0.055580363 4.0541453 -0.5913668 0.007983381 0.9160887 -1.7289976 1.7773988 -0.6678812 0.57349485 3.3129108 -2.7000918 -1.5835848 0.979773 0.68217087 2.6984458 -3.506049 -0.0339939 -2.6369011 1.8919705 -3.4198756 4.1769805 -0.033931598 1.5605683 -0.5469621 0.6406235 3.2470124 -4.388381 1.1275783 -0.10964379 -4.198588 -3.0482063 -1.1268274 -1.1599492 1.7921854 -2.0291898 5.992763 2.3645995 -3.2788606 -1.0460622 -1.4432323 3.0399797 3.3353062 1.9616802 0.8454462 4.5449414 0.85741943 -2.4246128 1.9631141 -1.4949985 -1.4273825 2.7784622 1.8805948 -2.454863 -0.18167183 -1.250872 0.027186446 1.3880396 3.4785576 0.46414626 4.224319 -2.7594922 1.9003924 -1.4587485 -4.7319093 -0.9218353 5.412149 6.1671963 -0.583767 -1.9882116 1.8488771 0.86033666 -1.5153366 1.304306 0.2953164 2.5746691 7.1020136 -0.67459196 -2.7229288 1.0620843 4.868696 3.1033654 1.7541553 -0.7985541 5.8045416 -5.9722986 -1.4719156 -4.1443133 -3.4480338 0.55365103 2.9124193 1.4158278	Aldehydo-D-allose is a D-allose in open-chain form. It is a D-allose and an aldehydo-allose. It is an enantiomer of an aldehydo-L-allose.
11788378	-0.6408108 3.1620502 -1.1349733 -1.7745501 -2.350944 -5.3743253 -0.27966362 1.1978679 -1.1055291 0.09206159 1.9431309 -4.384123 0.1244328 -0.5802725 -1.1973472 -0.30390075 -0.7559291 -0.5820985 -5.9309416 3.1037607 -3.0523577 -4.091423 -0.9051793 -3.0241158 -1.7864237 0.8579057 0.6961896 1.0482975 -1.35822 -2.9362438 -0.22013983 -1.4860842 1.0863552 3.2338035 1.6813686 2.8868935 -1.3769953 2.1735168 0.11996755 4.202775 -2.4417698 1.1488794 -1.0147834 -0.9055657 -3.0255845 1.0865301 -0.24890593 1.1635017 -2.3372116 2.366121 2.6957653 1.539171 -0.8137748 1.6379148 2.3090103 0.9422104 0.418183 1.345104 0.29457715 -1.6381087 -0.6424664 -3.033821 2.5465417 3.7652874 -3.094767 2.0962174 3.0234644 1.6659307 -0.56743705 1.2040224 1.8772283 2.9969664 -2.7059858 -0.7010838 -1.8042682 -1.2761153 -2.1400352 0.49628413 0.100053936 3.3358557 -2.9768906 -2.3689537 -0.44022465 2.5215466 1.4332582 -3.3663201 -0.9639733 2.4458175 2.6706624 0.53281915 -0.5979561 -1.5325485 -0.8410003 2.766327 -0.41936085 2.3809485 0.5358068 -0.7697207 -2.816175 -0.08491734 2.386122 -0.04346118 -2.1462843 -2.530175 -0.043912545 -1.9526514 -2.6008413 1.6090181 -1.2911553 0.24110556 -0.38201752 -2.6254482 -1.8840234 0.13616154 0.8232529 -0.9087132 0.8156602 2.4481494 1.5933645 2.2649574 -0.02312608 0.37293392 -3.2858877 -1.1357805 0.12374951 -0.84097695 3.6656995 4.3873296 -1.7617425 -0.8267568 2.8089337 1.6970199 -2.940446 1.6278653 3.954201 -0.37619823 -1.1457292 -0.03350866 6.319881 -0.6217891 -0.68738616 -0.07282242 -0.07873669 2.3074794 5.393962 -5.079443 -2.0443797 2.1773317 -0.4924085 0.701405 0.6910436 -0.6878933 -3.5779245 0.97075033 1.3375666 1.8611155 4.5224586 1.8892028 1.9242758 -0.7148525 -2.904494 0.28247675 -0.33991647 -2.035969 -0.09564756 -2.932259 5.959998 1.4766227 -1.3906083 -0.35690388 -1.059238 2.2943225 2.1048841 0.13251951 -0.9897388 -0.17504407 6.516372 3.6772194 -3.0315201 -4.2553163 1.4315419 -2.3039691 -4.647756 0.8706917 2.710723 1.7822921 -1.4894551 -0.7223524 2.6047478 1.3397893 3.4317513 2.962601 2.3670309 -2.3640516 -0.55061156 1.0685446 2.2322705 1.1385989 0.09968435 -1.9861975 -2.7606196 0.6627054 1.1123235 1.3928967 0.3800298 -0.7309343 1.8265398 0.3890099 2.7920375 1.5830029 2.124589 -0.008272439 -0.3628655 0.9908496 2.3911452 1.0750155 -3.173037 -0.4694925 3.4417713 -0.34324676 -1.2596067 1.1968024 -2.0488183 2.4899983 -5.0339766 -0.007129103 -2.7744386 2.0754712 -2.6238317 2.4089491 0.84337187 3.216629 -2.6460145 -0.5255479 0.8475115 -0.24663426 1.098474 -0.44397092 -1.5021782 -1.4012626 -0.44217572 0.32914507 0.094681844 0.6521667 1.3080597 -2.4842489 -1.4979527 -0.97454774 -2.0766377 0.02409248 3.319257 1.4268116 -1.7821367 2.3520904 -1.1475786 0.396082 1.9705127 -1.9875635 0.9590611 1.4910483 0.07058808 -2.878215 -0.14508812 -0.52577573 0.08657431 0.43334424 3.1879377 -0.0100714415 2.2942452 -2.7576632 -0.2146104 0.1662764 0.29785997 1.9400017 3.558053 1.3047653 -0.75220525 -1.7128475 -1.275365 -1.0698773 -1.8897551 -0.7168491 1.0737896 0.8336933 3.3475013 -1.4734175 0.24096677 0.83746547 1.6560495 0.1191653 4.565213 -2.7960904 2.7139938 -3.2639737 -1.7906094 -3.6153753 -0.82915914 -0.20340489 3.154755 1.4982988	(3R)-3-hydroxy-D-aspartic acid is a 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has R configuration. It is a conjugate acid of a (3R)-3-hydroxy-D-aspartate(1-). It is an enantiomer of a (3S)-3-hydroxy-L-aspartic acid.
68556	-2.4261942 4.741238 -0.7931057 -6.0774 2.7133393 -6.906765 -5.5523653 3.8587935 -7.0682383 1.9475485 6.756756 -8.4441185 2.4478004 6.5032682 4.373641 -1.3095273 -0.023688689 0.78388333 -9.389017 3.7808342 -6.414363 -5.0364776 -0.6219331 -8.832863 0.44602448 1.3287015 0.9849461 7.95846 -3.7527668 -3.683298 -0.111646265 -3.1492872 1.2395787 3.337098 0.7707778 5.4838433 1.5999533 2.6038854 -2.2218232 1.0889363 -3.2906263 -0.35795587 1.3538082 -4.7549 -2.7962453 -3.0154488 7.270006 -2.1122825 -0.8729643 7.6979337 6.340878 2.8712842 1.7262766 1.8960162 -1.5733539 -0.6462972 -1.5016973 -3.0120385 -2.366701 -0.6799693 -3.8179574 -2.6966803 1.5419058 2.756916 0.7048289 1.1700172 0.24781173 -1.0653087 -1.6974319 2.6635578 1.1239336 3.6767883 -1.9446956 3.0144541 -3.308291 -1.7692654 -4.2193317 6.7556367 5.513203 7.15441 -0.3275752 -2.7011118 0.99630505 -0.43228346 -0.07531688 -3.2106032 2.9007056 -1.2916884 9.997146 -1.7769691 -1.2722671 -6.3579516 -0.47651485 1.0785241 1.6362303 2.4839554 -0.64704937 0.9797836 -7.127961 1.795573 0.7947054 -3.1726644 -6.7107635 -4.3287086 4.3437576 1.15288 -1.8655505 -2.8180237 1.3297411 1.4944403 -4.714546 -6.334523 -6.094206 -1.0906332 6.4441214 -4.575353 4.610816 1.0198057 -0.08430487 6.3123612 1.5492575 0.7381329 -6.2706413 -1.2581115 6.8820324 -6.9563394 3.9442332 8.412123 -1.5697653 0.79190516 6.558909 0.51757437 -7.0499606 0.85521966 5.3762403 1.580102 -4.335263 -3.4498527 5.5677657 1.5666741 -3.8385756 -0.8257261 -0.21434033 4.404684 9.939951 -9.757617 -0.63787806 1.8551183 -7.7243037 2.8071785 8.000962 -4.510738 -11.942685 3.5607955 -2.6712027 0.9376414 4.599109 2.2230253 1.1121157 -7.250409 -1.6311826 -0.72902465 -2.1663673 -5.684963 6.7284694 -1.1559209 9.944122 3.9009137 -1.2811158 -3.6130137 -1.437194 1.8858842 5.203226 -1.2379308 1.0713118 -3.818683 6.4910016 0.49711087 -9.233758 -3.599753 7.3337345 -1.411631 -7.090308 -0.25426194 5.4098845 1.6300273 -4.59614 1.9806929 -0.62007046 3.1801264 6.5505085 0.85163337 -1.4550695 -2.8698258 -5.09476 -0.66955614 3.3167164 1.1727817 0.49241287 -1.6168964 -0.035043746 -8.585782 2.9516118 3.0220344 0.9354538 -2.2661626 -0.76027334 -1.0930314 5.964783 2.3671029 -0.08349246 5.017013 1.3717239 -0.30998263 1.8495617 2.3230867 -4.172218 3.7026384 0.6599454 -4.054889 2.281536 -7.3555374 -6.158939 -1.4927452 -9.741915 1.1867094 4.931174 -0.6117322 -1.973069 -0.5485462 1.8274755 8.465096 0.06265263 -3.5410342 -0.6033403 -0.44348025 -0.4185428 1.1967454 0.99628776 -1.308247 0.43193707 -1.9836135 -0.49097177 -1.693508 2.8371332 -1.9542786 0.12256542 -1.3190981 -4.2142563 3.9205008 2.4540899 6.902403 2.6847503 1.8150504 -5.1966314 -1.7018439 4.250365 -4.3450656 -0.36965373 -3.9126034 -0.05147721 -3.1494195 -4.611363 2.6544623 -4.3900065 0.8094238 0.9841175 1.1057012 3.1826787 3.1560056 1.5086777 -2.4829333 -2.1688933 5.9698005 11.177095 -2.8487425 2.9891777 4.24326 1.771422 0.22295904 -7.180899 -7.5048494 -4.4861784 6.716233 7.3132195 -2.3568945 3.0772433 0.7260057 6.985944 -0.036096744 2.77847 1.4380387 6.813865 -4.335017 -0.17229013 -6.9369164 1.6720726 -0.79077333 1.7581049 3.7861679	Butopamine is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which both stereocentres have R configuration. It is the most active of the four diastereoisomers that make up the animal feed additive ractopamine. It has a role as a beta-adrenergic agonist and an animal growth promotant. It is an enantiomer of an ent-butopamine.
181769	0.17219591 2.8566434 -1.1383675 -0.03847964 -0.7602813 -2.4917586 1.1075187 1.4470835 0.13682462 0.9179237 1.7718147 -2.3656948 -0.42699757 1.2409333 -0.54937017 -0.7930853 -0.09707479 -0.8950269 -4.4746027 2.9565716 -2.7250843 -2.522488 -2.7923796 -0.5446717 -2.348806 0.47295335 -0.6760659 1.2992501 -0.3672456 -1.502687 -0.14811394 0.28377485 0.83667094 1.79824 3.0931294 0.7265398 -0.058456883 0.7861607 -0.015912876 -0.17794104 -1.2905874 0.6813507 -1.2236944 -1.2039226 -3.003147 0.87885344 1.250026 -0.36848152 -0.24347624 -0.13454732 2.3731267 -0.3919534 0.3093755 1.0255694 1.5522549 0.0050894395 0.42204183 -0.71405214 -1.5619441 -2.1021068 0.05308069 -1.5831735 2.8083138 3.7094536 -1.4676267 1.2746413 0.75238633 1.2324475 -0.013570793 0.3159208 0.13812526 2.1654267 -3.816615 0.057130456 0.14913236 0.12182318 -1.7908276 1.4188352 0.35738146 1.9642193 -0.4289246 -0.6607686 -0.43728074 0.9102795 -0.36157665 -1.0832764 1.9081581 0.1728535 2.2542365 -0.72301424 -1.3117882 -0.9093085 0.15007502 0.056241993 -1.0433755 1.2307683 2.1889298 -0.30647004 0.5197967 0.27123025 2.2824602 1.1382442 -1.30311 -0.5670102 -0.24548578 -1.4679948 0.28850856 0.67948335 0.418527 1.3455858 -1.7351663 -1.6253289 -1.1723158 0.23522143 1.396636 -0.37583625 0.14771363 -0.20684284 1.0525128 1.3197103 0.8453104 0.3465086 -4.278359 0.85292983 -0.096452184 -1.4927883 2.7912195 2.4018645 -0.23833516 1.0138483 2.459094 0.5499539 -2.3964074 1.3134898 2.722767 -0.62634057 1.5185711 -0.004887335 3.413733 0.77200234 0.21528913 0.123644374 -0.39596656 1.2388701 3.3370798 -3.0422525 -1.3787764 3.3186953 -2.219732 0.7972238 2.2676115 -0.36130095 -3.893441 0.69853604 -0.46340963 1.3731389 2.190226 2.4054952 1.4615436 -1.5914638 -0.2776065 0.25050965 -2.7070642 -0.34126878 0.36594498 -1.9569513 3.9853241 0.7175376 -1.0987709 -0.58148706 0.14959261 2.204766 1.5544993 -0.36433256 -0.47045612 -1.0881991 3.7569728 1.3144116 0.22177982 -0.9710587 -0.31196478 -0.53411853 -1.4078684 -0.35748377 2.0219612 0.720788 0.38517544 -0.26805675 0.9260019 0.017755121 2.0217133 2.6944847 1.3512783 -1.8520782 -0.26723456 1.3746163 1.5106122 0.15148063 -0.8370526 -0.6016508 -1.5932965 -1.0417615 2.4800482 1.2242913 1.2619165 0.82630074 0.05090511 0.052098855 1.6189399 1.8040437 1.0842963 0.32383788 -0.7421524 0.651893 0.09127414 0.9247448 -0.77048063 2.0852497 2.4836326 0.54664123 -1.4312619 -1.3471131 -0.31961304 1.3994323 -2.4236906 -1.0248452 -1.5188043 -0.051622868 -1.217217 0.26617485 0.48743594 2.4508832 -1.1994796 0.42030525 -0.21135959 -0.4834642 1.320386 -0.84248227 -0.33460826 -0.90679413 0.22478116 0.13237323 0.027492225 -0.08179622 1.3852539 -0.7697807 -1.2780141 -0.74397206 -0.08233546 -0.5394115 1.0938997 0.2523929 0.56391567 1.0564349 0.5055723 1.3226317 0.022007912 -2.300321 -0.07474049 1.0624223 -0.6782519 -0.24661094 -0.67309505 0.30841553 1.59881 -0.4405104 1.9831145 -0.49566215 0.9368925 -0.93831927 -0.7319717 0.7603791 0.9527051 -1.9966122 2.226262 0.5760218 0.46573517 -1.4118881 -0.026605744 -0.6123774 0.38400066 -1.8385377 -1.9227858 0.4708994 1.8740342 -2.3048365 0.22106679 0.23810011 0.43623453 -0.38116753 1.3667746 -2.071284 1.1828772 -1.9709444 -0.29983565 -1.920578 -1.1417284 1.5286491 0.8330399 0.9785795	(S)-(1-aminoethyl)phosphonic acid is a primary amino compound that is phosphonic acid having a 1-aminoethyl group attached to the phosphorus. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is a conjugate acid of a (S)-(1-aminoethyl)phosphonate. It is an enantiomer of a (R)-(1-aminoethyl)phosphonic acid.
72193740	11.653113 25.885841 8.428107 -12.5231695 4.74296 -27.845972 -9.970393 16.587622 -4.4435616 20.588055 29.57452 -18.313469 3.480999 7.9922695 7.4782996 -13.62163 10.728515 5.709091 -40.094044 13.410342 -20.358969 -19.241737 -17.006542 -24.414064 -20.98864 12.716857 6.378721 27.789843 -12.646255 -20.564522 -1.6785219 -8.545457 -1.8041658 18.15571 31.159433 15.511265 4.2514796 27.604876 -0.26332647 11.157352 -10.751364 -10.492246 -5.6385994 -9.336206 -24.565458 5.0461826 8.348736 0.7392846 -7.55381 10.643742 30.407785 4.8448753 20.991203 16.09372 20.479317 -11.195678 1.1162543 -1.3929281 -8.185078 -15.425403 6.33336 -20.562849 7.0351305 23.951733 0.054158404 0.644938 9.568235 1.2788973 10.434234 -8.80144 5.521842 4.848251 -22.885403 8.389927 -2.909392 6.2229095 -21.793657 15.221607 11.014061 8.329295 -11.927744 -10.211248 1.4690293 18.38266 4.9771028 -3.2246659 10.044264 7.958718 25.016315 -17.111769 -1.971763 2.7148094 15.037213 0.21007997 -10.802246 -0.8106067 14.355178 -1.3215271 7.1249194 7.2315 13.347793 9.495322 -15.612276 -2.821023 -11.349581 2.3262153 0.14833122 -2.2534654 13.210328 28.506264 -22.614443 -3.6185544 -23.459438 -7.0697365 13.857651 3.5162668 -10.852539 7.918388 20.054626 21.49282 33.532433 -3.339101 -19.147715 -0.30433896 21.224998 -41.989223 36.962433 28.936403 -7.2998786 31.522366 22.376781 -8.666889 -21.262672 20.824009 32.09826 -2.5116115 11.35727 -0.94350046 36.527344 20.062119 -2.7030246 -6.0703597 6.96838 20.644829 33.94298 -36.657093 -7.612997 35.221405 -28.74553 1.311809 13.1652775 -0.12370661 -31.374329 2.8639357 -7.835325 6.605486 16.557083 27.420027 35.743183 -14.085594 -24.033613 9.10405 -20.438414 -15.618374 18.925606 -10.819045 26.878492 21.910646 -21.758684 4.9235373 6.8723855 18.659119 10.635857 -3.064562 1.7737007 -3.855651 34.26645 12.00824 -5.621149 -10.526421 2.5063105 2.45221 -11.277606 -3.6093228 18.934177 2.660597 -7.4682326 -4.7677546 7.4185867 6.333781 15.74511 23.08053 3.5892777 -4.700983 -5.026131 10.141507 9.365574 0.9137347 2.9234514 0.934615 -9.987475 -8.899599 13.196188 16.011806 6.608578 -1.3767654 3.5351229 -7.7500215 15.7877035 10.409361 -2.2485442 5.4093943 7.9913917 -6.502675 3.4793644 6.2911754 -2.2318406 -1.4110563 18.565691 -4.636462 -6.4655285 3.770216 -15.557979 10.442893 -32.15123 -4.156198 -12.042787 -2.5336325 -3.9298272 2.7370915 4.465766 14.481477 -6.622511 -12.465106 4.785587 2.0736923 28.368958 -8.370907 -10.505987 -10.892353 5.355693 -1.0889721 0.01691373 -9.122715 11.767913 3.7442062 0.799281 -4.913888 -7.467263 12.4734335 22.996098 9.474517 4.543907 1.1994244 1.8771614 2.1688602 15.091746 -21.032999 -13.628115 -10.767481 4.4094925 -13.363035 -6.5128894 -7.6770573 9.481323 -1.5918467 12.341334 -0.31029654 18.169466 -9.003331 -5.5955696 4.604267 14.446983 2.6176336 18.837671 17.788164 -1.5044059 -10.879141 8.337654 -1.393079 -4.796945 0.36405203 -12.88499 2.3607767 20.031527 0.5837522 1.996471 -13.68116 14.282502 2.6253996 21.20761 2.5222404 18.679941 -7.1435637 9.2912 -16.82252 0.23317575 10.312735 5.9621906 9.355676	(6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA.
134692045	-4.202095 45.78297 15.069131 -4.719029 0.4037995 -82.09993 5.9508147 5.1016393 43.907032 15.603332 3.4061334 -19.788807 -39.118282 28.914095 16.167912 -6.915163 22.048332 -25.092827 -101.072105 50.91344 -30.30377 -60.623463 -48.443836 -22.14452 -39.730423 13.226972 8.663872 29.978321 2.726898 -23.853054 10.306258 -10.480355 8.344424 36.560898 71.02963 2.8665977 -15.780655 45.074043 0.25085008 -2.572397 -46.666237 16.913336 -9.202129 -3.8847651 -20.298489 -0.48329997 -2.7816105 26.656656 -8.7878 76.17494 33.538696 -12.392381 36.829052 6.8580823 55.91774 2.2180028 -10.461477 38.34106 -19.657953 -14.807448 16.622898 -33.41762 11.485859 38.010223 -22.401978 -3.8344984 21.879345 14.194459 2.077456 -23.560074 1.3452264 23.453985 -42.740402 19.79773 2.190979 -17.880362 -63.55076 49.242107 -1.2224128 15.818285 -36.999706 -29.101772 -15.236309 11.510797 20.354235 -12.835564 40.67843 14.928008 41.405186 -15.604924 -4.04169 -7.721273 -1.6435517 8.294023 -9.822127 -11.037046 34.76108 5.4033055 3.927029 -10.767981 43.16663 1.0345783 -54.045425 -8.373829 33.17189 12.4320135 -4.3175516 9.631496 8.281016 23.72536 -31.394999 15.887209 11.0402565 -6.458557 62.134243 -33.521515 -23.89496 16.844187 42.698326 28.907042 35.658337 17.363316 -60.213886 -10.951263 24.235487 -76.32158 63.294174 40.297943 -47.478115 34.176594 4.06548 15.922898 -51.42929 62.394253 90.66128 13.293373 24.48411 -9.503782 66.73259 51.866737 -30.061747 -2.2905035 12.232906 21.867975 87.37327 -40.17121 -28.647106 69.217064 -50.777004 10.165892 37.269714 20.114655 -44.27065 12.631768 -1.9143511 30.066542 78.17836 49.014587 74.9673 -20.469933 -66.87537 2.188818 -40.869522 -2.663106 22.776892 -12.790816 113.167755 23.409943 -41.749134 0.53241134 32.356537 44.792465 34.031715 -16.513205 -15.318572 3.2943501 61.86685 50.946316 -12.261918 -7.59762 -41.75434 3.446557 -42.74443 2.6659896 13.309328 -8.941545 17.095295 -27.93895 17.55146 -2.5039372 28.69831 29.879322 12.438499 20.3755 2.989242 31.550545 15.317983 4.9568224 4.0407295 6.0840597 -1.6823224 -4.5549335 29.231462 54.69705 28.508738 -1.8591225 -9.59042 -0.8558854 1.3713701 36.05111 14.418714 -9.700627 -31.318508 -14.44416 -18.11853 30.94893 -10.230111 4.2677207 27.787506 -20.90776 -11.563507 -8.0797825 -1.0914724 42.170082 -25.747267 -41.26578 -38.41331 16.350368 13.251573 18.380035 2.5079138 15.69811 8.252584 4.4831395 -4.7426777 -0.15993506 47.921795 -1.6511222 -54.828556 -29.727032 -9.842512 -5.517238 -2.4924212 -9.196623 43.68686 3.8953567 -1.7947628 -27.625359 -7.8025007 -7.5374827 19.466734 12.869576 -20.431446 24.138163 25.711761 30.624323 1.2496982 -62.359833 -23.786398 18.079498 -27.825546 -25.068398 12.481478 -4.7328343 16.163128 -19.606405 30.39994 14.049142 35.819763 -14.273392 4.2145686 9.0141325 0.40770417 -7.67479 65.87572 62.188408 -8.701968 -35.577602 23.512394 24.05113 8.412358 -15.0541 2.5964468 1.625831 41.8777 -38.010303 -25.028801 -14.733738 45.903843 8.472797 18.51811 -30.825352 71.50308 -13.558022 14.261475 -60.200886 -15.702531 -14.973664 35.196358 20.525587	Alpha-D-GlcNAc-(1->2)-alpha-D-Glc-(1->3)-[alpha-D-Gal-(1->6)]-D-Glc-(1->3)-[LD-Hep-(1->7)]-alpha-LD-Hep4P-(1->3)-alpha-LD-Hep4PPEtN-(1->5)-alpha-D-Kdo is a branched oligosaccharide derivative consisting of nine residues corresponding to the core region of Salmonella lipopolysaccharide molecules and used as a model compound in investigations on the conjugation of the O-antigen to the CRM197 carrier protein. (It should be noted that the site and degree of phosphorylation of the Hep(III) residue are uncertain, while for the PPEtN group the percentage substitution can vary according to the strain of origin and the growth conditions.)
21694	-1.6125493 6.255586 -2.151677 -2.1685452 2.3251145 -8.689034 -8.04071 4.9790597 -3.1590707 3.130125 6.9569774 -6.5728426 0.97814816 6.7445507 4.8265142 -2.0590005 1.5271002 1.1673521 -8.816891 3.6660979 -6.407175 -2.4619546 1.0758808 -6.0278864 1.5104568 -0.97220373 -2.3592796 6.5653806 -3.2479851 -3.8386688 -3.094518 -2.5397267 4.2792373 1.5535772 -1.0653288 4.5775313 1.8418033 2.4250293 1.0513617 2.2453046 -2.1680555 1.0986248 1.494446 -3.433571 -0.20748869 -0.4474991 10.143467 -4.447646 -3.14481 1.2137417 6.7703404 -0.38487244 2.8698974 4.05122 -2.2196493 -2.5294583 -3.8182127 -5.8222156 -6.4526873 0.6931163 -0.34154648 1.7981572 -1.4061098 -1.560307 -1.8109406 2.92235 -0.33330613 2.2652376 -1.4076831 2.3931246 0.11151758 -0.22023723 1.0178647 1.9789007 -2.3909233 -2.7503114 -2.9913428 5.821991 9.0115185 5.56053 2.3444526 -4.987429 0.27369094 -1.9955528 -1.3150041 -1.7735238 0.19920883 -1.6310945 4.9206533 -0.93711644 -0.86327684 -6.4512706 -1.3640753 1.3408682 0.2924779 1.5896372 1.4254162 -1.620994 -6.967339 0.8295122 -5.3662267 -2.2648575 -4.2228017 -1.4467006 2.076429 -0.028644517 1.4322143 -7.0407634 4.3026667 -0.9730822 -5.5830035 -2.7204251 -3.0699148 -1.5080755 7.45013 -3.748498 1.167161 -0.54120356 1.7893692 6.468357 2.0392857 -0.9163702 -6.0903754 -4.197456 8.966787 -4.529892 3.0072708 7.176918 -1.0565 1.1796099 2.4139435 -0.108554125 -6.478374 0.7383995 4.4775133 4.36255 -2.496358 -8.8482685 0.040635675 5.336908 0.08965003 -1.5490632 -0.7034464 5.565307 9.602693 -2.4727898 0.12124537 3.2081707 -5.4691567 0.7933635 9.52698 -5.5830445 -11.082808 -0.11792965 -2.0456173 0.6000082 2.7697926 -0.39741918 -1.9444981 -5.872068 -0.6975504 -0.8583684 -4.2792993 -2.1494672 6.084588 -2.9786031 8.333919 3.9168937 -4.990441 -6.1147947 0.34311718 -1.0094138 5.919039 -3.0530107 5.1948776 -3.1306527 5.920714 -0.6412729 -6.0775175 1.2499304 8.448663 -0.87709874 -6.2616677 -2.134594 2.6804354 0.84649533 -7.959841 2.9594254 -2.6570385 -0.08582505 8.43435 -1.9036404 -1.9553862 -2.4882433 -8.955741 -2.4172244 3.359756 -0.728978 -3.1839454 -2.1835172 0.10716598 -11.411562 2.7217953 2.6767046 1.1761067 2.1665058 1.3447008 -2.769332 7.620016 4.524838 -3.30292 7.727406 -0.05145113 3.5631638 4.55283 1.10683 -2.0049734 2.6495206 -2.8056586 -3.29388 2.343262 -9.269047 -6.609619 -6.0154433 -4.9129863 -0.41332686 10.402533 -3.8346708 3.394237 -5.2851796 2.7666962 10.890234 2.3547287 -1.3758087 -2.3545172 -0.055733047 -3.77837 2.0435157 3.6769161 -0.27598327 1.4117352 -6.649031 -3.9731305 0.50411534 -0.16476889 -1.9498616 5.959292 1.1017985 -6.062832 3.948842 1.4826729 6.6840367 6.570671 -3.070076 -6.924161 -1.2852113 4.678283 -5.1553407 1.7393957 -9.132059 0.26862192 -3.1802683 -3.9920592 5.327044 -6.986212 -0.9162769 -2.8897452 1.2823654 2.2688117 6.1423397 4.244808 -1.1729879 2.5782573 10.3065605 12.019773 -4.132072 6.1151843 5.106219 1.9546936 -1.2647538 -8.315555 -8.953191 -5.5458837 7.274708 3.4768517 -4.378531 4.573351 -1.3496593 4.8895397 -0.556076 3.3938987 2.6523929 6.10414 -3.3702903 4.1053205 -1.7048364 1.060382 -0.16025525 2.5106304 3.4974473	1-nitropyrene is a nitroarene that is pyrene substituted at the 1-position by a nitro group. A by-product of combustion, it is the predominant nitrated polycyclic aromatic hydrocarbon emitted in a diesel engine. It has a role as a carcinogenic agent. It derives from a hydride of a pyrene.
193735	1.6814623 16.098324 -0.45035222 -2.9759753 0.9860971 -19.72405 -2.9500847 8.629387 4.1005206 6.7557936 9.743872 -13.4538355 -3.0672321 6.8924727 1.4612991 -3.941262 4.31644 -2.9087226 -26.564789 12.137276 -10.057821 -13.318648 -13.420788 -6.893139 -10.983865 2.8797634 1.0368259 8.014767 -3.8930364 -10.49279 -0.093527965 -0.43554062 3.1310878 7.961157 13.917988 5.307713 -0.4028775 9.60958 0.4268604 1.3919439 -10.902452 3.9086144 -5.413826 -3.7465632 -10.898457 2.3844597 4.0968814 0.1520483 -4.4239554 7.7627654 12.775772 -0.731832 6.5557175 6.417916 13.249269 -1.7835399 -2.6589112 0.507977 -8.027583 -6.739411 3.5041785 -8.768102 7.947655 10.385161 -6.366996 3.8997936 4.8881717 3.525183 1.544283 1.7502143 3.3323364 7.226557 -13.409203 4.6789203 -2.6457825 -0.014659926 -12.28066 6.9501214 2.0928288 8.346927 -6.394121 -8.738566 -2.852239 5.3411283 0.23407812 -4.4134007 10.193539 5.570105 10.677737 -4.226127 -4.043462 -3.057929 2.6608248 2.1698241 -3.3813 1.8748717 9.566785 -2.8839388 0.5902178 -0.0923265 9.468252 3.75027 -13.800063 -4.246172 3.5283287 -5.166771 1.4094132 1.5053326 2.2211616 9.009157 -7.389165 -3.2569911 -4.3144155 -0.51398027 11.824956 -4.8875012 -2.0739453 1.6057812 8.577231 8.218688 9.514714 -0.2325112 -18.01034 -0.57403773 5.5587378 -11.666622 17.736067 13.197807 -4.3983936 9.589715 7.6418605 4.104203 -12.353673 14.023364 20.14024 -0.97554344 6.544903 -1.6890544 18.472982 9.274804 -0.5121877 -2.8235607 1.7131338 7.7338057 19.614157 -13.1990795 -5.144519 17.25354 -12.802505 2.66741 11.487328 1.6495245 -16.435896 0.26100916 -0.49880368 6.134164 16.817646 12.297073 14.3009405 -6.683028 -12.687538 0.0729003 -13.0212965 -4.0596113 5.604225 -8.327949 25.629244 4.977835 -8.897146 -2.5786657 3.3505032 8.215057 11.513975 -5.0281873 -1.9577087 -1.7312001 16.09135 8.088675 0.6269784 -3.408063 -2.7933447 -1.4795679 -7.9569397 -1.269142 8.258749 -1.1215146 1.8289697 -5.053592 2.6219342 -1.8041706 10.744034 7.8756013 4.2200003 -2.21784 -2.932105 7.5085893 4.605141 -1.6021311 -3.7938669 -2.16816 -6.014501 -5.5108595 8.131944 9.50092 5.974951 1.6706052 0.832579 -0.33540532 7.6734996 9.222741 5.097776 1.1757127 -2.2750635 1.5307063 -0.1661444 8.016011 -3.1287773 5.4516006 9.79919 -3.0035715 -5.1840124 -6.3695025 -3.742746 6.0963235 -9.746059 -5.654184 -6.0869617 -0.9649892 -2.0199065 0.5393804 0.2773524 6.327718 -3.9837892 2.0478954 -2.126709 -1.7386799 9.548149 -3.4281876 -5.869799 -5.4033756 0.7243765 -3.1219292 -2.8119135 -2.1253407 9.939587 -1.785482 -1.6425624 -4.711377 -0.31169802 0.378739 8.160612 4.9434276 0.615612 4.6179495 0.6419625 6.490982 1.251246 -14.696419 -3.3742704 1.1301807 -1.5894952 -7.178844 -0.8017044 -0.99608254 2.795524 -2.351918 6.3659306 3.1168792 4.696703 -4.8750386 0.37673372 3.5875082 4.6274695 -4.0277214 15.286912 9.915164 -0.094997026 -10.009351 1.2722553 3.534199 2.1909254 -6.462955 -4.2462373 0.07078366 9.124268 -9.212442 -0.459973 -3.6768 7.109619 -1.2747442 6.6013856 -7.079786 11.176827 -6.9795146 2.211835 -9.500773 -4.7272186 4.1978054 6.9324856 7.386448	5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide is a 1-(phosphoribosyl)imidazolecarboxamide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide(4-).
24473	2.0547576 2.518323 -2.326616 -1.807704 -2.3983102 -1.0912025 -2.5247102 -0.169353 -0.25824597 4.024246 0.87782 -0.39796734 -0.4082914 5.412603 -0.28532165 0.41658574 5.254871 -1.1135628 -3.2562134 2.4230914 -2.4239535 -4.1381907 -4.5809937 -1.4382243 -3.0107636 -0.8077536 0.6693872 6.346134 0.5937246 -1.1664817 0.41960457 0.7073011 -0.5553996 1.5122077 4.6719475 -0.33467603 -0.5341468 2.4036615 -1.999953 -0.44591308 -1.353412 1.223757 4.316086 0.39194894 0.17348857 -1.822882 1.3504646 -1.7253902 -0.78465605 2.276707 3.319262 -2.082417 2.3913865 -0.12716228 1.3177314 2.665173 0.084580496 1.6582346 -1.0623336 0.345054 1.3856616 -0.77014065 -1.2843034 4.141325 -1.3785958 0.8047314 0.5100631 1.6072011 2.016394 -1.0194356 -0.4286365 2.8740096 -2.3479338 -0.95513797 1.3882418 -2.6722853 -3.3738918 3.4468782 2.3445768 1.703363 -3.8776462 -0.96704674 0.5325083 3.0818865 2.0101256 -3.0319092 1.909095 -2.9003866 5.119786 -2.7213423 -0.052111715 0.8908781 -0.485848 2.1578372 -2.7953131 1.1621531 -0.74022347 -0.6203321 -0.43539497 -1.1941018 1.9472735 -4.085726 -4.371659 -0.8847411 2.693133 1.2153971 -3.7958298 -2.7092304 -2.037256 3.5290334 -2.5571022 -1.0379868 0.6175621 0.7362714 1.939749 -3.5349069 0.4451148 0.3137768 2.8838189 2.5175507 0.4730731 0.894848 -0.50403154 -1.4430395 2.4641378 -4.8907924 4.5698624 1.2324773 -1.9909499 2.8882298 2.489569 0.87272376 -5.906099 2.717289 5.011179 0.9088245 2.3132038 2.1222734 3.9967513 4.1300106 -1.9552 -0.96810514 -1.1006395 3.1119971 0.2789838 -2.3435495 -1.0294627 2.7871263 -3.5945828 0.83564264 -1.7665366 -0.0064451117 -3.3547807 1.6801338 1.9972523 -2.6151216 2.613183 2.1028843 2.434134 -2.5225399 -3.813016 1.5756752 -2.6590927 -2.2957506 -3.6507998 -2.0085728 2.5515776 1.7195404 -1.9830623 -0.5240663 -1.3048847 1.4657806 0.7576295 0.71363413 -1.2083297 -1.8456062 0.5248468 3.3429344 0.021783039 1.6092329 1.1832823 1.7620192 -1.8870949 -0.12397 2.3934448 -1.9892966 -2.664906 0.440961 1.1526313 1.0720427 2.821209 3.163826 2.4420412 -1.6260209 -0.23903362 0.51401424 2.4738195 0.20955187 0.99825513 2.2678037 0.7159083 -1.4240012 2.095642 2.7784111 0.94039416 1.8536711 0.76318157 -0.39795023 0.35155064 2.3588998 0.9071557 0.64374185 -0.6710018 -1.4799018 1.1398437 1.5187131 0.37070757 -2.5707324 -1.01984 -0.043782845 1.453905 0.8860303 -1.1133748 0.87473255 -1.1447592 -1.0214673 -1.4351912 0.43241426 -1.7103337 0.5500257 -0.99513733 -1.0458082 2.6622422 -1.9658701 1.0933156 1.7316496 0.4920645 -0.23606448 -0.32232055 -2.9055007 -1.2706208 -0.712844 -1.3519104 -0.57006633 -1.9681598 -0.6123388 0.5004132 1.693926 -0.25558695 -2.3634245 1.6990356 1.198013 -0.26320258 1.7173808 0.34181786 1.6252095 3.6967597 -2.5268874 0.6893476 0.2973976 -2.9187243 -0.52367 -3.0135717 -1.8609135 -4.209186 -0.5007021 0.6901254 -0.6078166 2.3174846 0.18156844 -2.3046498 -0.57160854 -0.7770935 1.8923715 1.6265795 -2.905615 -1.0687736 -0.8797482 -0.95183015 -2.7301333 -6.3840966 -1.1305914 -1.1666328 1.3231012 -0.7230421 -4.438542 -3.6089847 -1.2228347 3.9103773 1.6828701 0.18489593 -1.508374 4.8467474 0.5341789 -1.6521491 -4.8017635 1.4750688 -1.115716 -0.1628145 3.1245234	Dihydrocarvone is a dihydrocarvone resulting from reduction of the endocyclic cyclohexene double bond. It has a role as a plant metabolite.
21627686	1.2738254 8.479143 0.13505852 -4.903011 -4.074858 -16.718327 -5.187732 2.6550012 3.9655476 4.9419003 8.924301 -4.3295255 1.4990683 4.83998 4.5277305 -4.2439756 4.927251 -2.9301903 -18.518377 6.995207 -2.342658 -10.325959 -5.0582542 -8.790209 -7.24494 -4.4751062 3.696987 14.240472 -2.1216483 -7.5940194 0.9369559 -3.694258 0.4849083 6.046449 10.575569 2.2152078 0.31282857 9.403118 4.605703 0.45604953 -3.567241 10.911677 0.2026173 -6.6670227 -2.6021187 -4.0815163 1.657939 1.829422 0.50295424 10.479029 10.921854 -2.2968547 4.1929173 5.1801243 7.727941 -1.58329 -4.6536255 0.6906835 -4.0496516 -1.7051208 1.1850806 -2.2827146 -1.2029984 8.055622 -7.7059846 5.5258627 5.614535 -1.8817695 4.989509 -1.4750888 2.4097562 4.9531536 -10.162956 4.3668423 -2.8234563 -4.001095 -18.460659 10.249411 4.534042 8.59681 -7.4675097 -5.512519 -2.220875 4.7178864 3.0883143 -5.2184186 -0.47315305 0.034522213 11.034616 -4.565464 -3.259658 -2.8472724 0.75826627 5.9298944 -2.815388 -4.2076993 9.314719 -1.9362484 -2.9536848 -4.2614365 5.326544 -4.810563 -9.672161 -2.7925928 0.61611617 3.787651 -1.9528645 -9.9773245 1.5838784 6.3026643 -2.8270535 -0.8167112 -6.2250385 -3.525637 10.980445 -4.607656 -0.116807446 8.745343 6.7886605 8.219312 3.8866599 0.007613331 -1.2819532 -4.546404 6.9144173 -17.286785 13.961639 10.390604 -4.1072607 7.6453958 4.3397126 1.3856064 -14.313641 11.082338 14.446719 6.3027854 0.3200548 -2.3673694 13.448704 12.410316 -3.5772185 -1.0509895 -3.353975 4.526969 17.132404 -17.54995 -4.057782 9.409641 -8.040814 0.49625188 4.991197 0.012673479 -13.14087 3.2514179 2.1525807 3.3688424 9.361598 7.2889285 15.37886 -7.3524175 -15.828002 2.1000419 -3.4097297 -5.597075 4.9046407 -3.429913 19.746763 12.320346 -14.450395 0.62296474 6.8362885 12.360533 5.873517 4.9796057 -2.5453005 -2.6072707 11.997726 11.028215 -6.3804774 -3.9431322 1.3273199 -0.5639878 -13.891344 -0.42540944 1.3673708 -0.94584686 -8.574701 0.012324184 -0.70932525 -0.42637914 9.312834 5.5334234 5.4938855 1.9152472 2.7407222 0.7243679 10.40879 0.5640217 1.4399266 3.6421194 -3.8641346 -5.3257294 2.93446 10.824835 1.8536544 -0.362323 3.025504 0.4605889 5.86208 6.3714595 -0.91347516 -1.6151369 -0.9280279 -5.7614245 2.4469874 6.795633 -2.9047484 -2.9001882 5.830804 -0.1641117 0.03292912 2.0337043 -10.13876 4.9937973 -7.1752653 0.30631077 -2.9148254 6.0092063 2.7547195 4.463195 4.5311737 9.751668 0.25014007 -4.3662324 -1.7004753 2.8333654 5.0921354 -2.505871 -10.994104 -5.364191 -0.7140023 2.5963614 0.12465763 -1.1284771 1.9817802 -2.5764072 1.5714903 -1.5007746 -5.6301513 -0.74228525 3.252099 5.229006 -2.8296375 0.6867542 -1.7152492 2.7062292 0.87204546 -7.6731997 -0.8069851 -1.2601278 -2.513825 -6.861557 -2.5927694 -3.627661 -5.1188626 0.61843246 -0.04643038 3.8907964 4.761544 -2.2598183 0.6305207 -3.7007415 3.39745 9.617658 8.915399 1.6712453 -2.0081353 -1.7290154 3.5153317 2.4147403 -9.774536 -2.0621502 -2.4085348 5.004761 4.140356 -5.352096 3.705538 -4.6259155 7.3924375 2.9824126 8.262085 -1.4286066 12.770383 -2.942779 2.6810226 -13.831818 -1.6348395 -2.7593305 5.0069513 6.430412	Methyl 4-[(2',3',4',6'-tetra-O-acetyl)-beta-D-glucopyranosyl]coumarate is an O-acyl carbohydrate that is trans-4-coumaric acid attached to a 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage. It is a monosaccharide derivative, an acetate ester and an O-acyl carbohydrate. It derives from a trans-4-coumaric acid.
14033625	3.0324855 16.024239 -0.2672814 1.4910779 1.944574 -19.424736 5.4322815 7.009169 8.633689 5.3816376 5.421665 -5.5679197 -6.202785 10.355551 2.1631904 -0.08309555 5.817858 -2.3695924 -21.117203 14.942141 -10.377332 -13.140662 -13.74493 -2.5800936 -11.902432 1.8107919 0.7486239 7.0221543 -0.56109893 -2.249001 -0.8195693 3.214681 3.250196 6.8542013 15.295475 1.7051628 2.2364335 8.681132 -1.3341043 -3.4366481 -9.8991785 5.2289953 -6.31256 -5.343022 -10.256194 1.6748271 3.3899744 0.4014542 -2.0750585 7.438911 11.806718 -2.2201076 7.905427 3.6148052 14.408574 -2.1963627 -2.8263736 3.6744611 -9.670333 -7.6379194 5.6744165 -7.934579 7.025447 14.148163 -3.981758 3.189813 0.73701775 2.2258384 4.111458 -1.2802032 0.07492084 6.164965 -14.344348 6.988297 2.9412963 0.38146177 -14.750603 8.924889 0.39875215 3.2775218 -2.8743217 -6.8300486 -2.9490433 -0.20076275 -2.2969618 -1.0199482 12.090843 2.7407353 9.576985 -3.784714 -2.647415 -2.467596 2.595398 -0.19724216 -4.634151 -0.9239321 14.423293 -3.1876836 6.1453457 -2.089571 11.418553 5.542589 -12.843993 -3.9329484 2.3362112 -3.1540892 1.1276026 0.7078264 6.1654615 7.56625 -10.47153 -1.1919136 -0.06466008 1.5982709 10.303634 -4.8300576 -2.4521708 0.024141237 7.7980556 5.014211 8.781576 2.8180313 -20.512732 0.99575907 3.6858563 -10.670443 13.833014 9.283565 -7.3455834 9.728665 4.0394526 5.609356 -10.768499 12.580012 20.138767 0.98426634 12.766091 -3.0947142 13.998046 10.916008 -1.2435422 0.9461212 -0.25163925 4.9869967 18.176064 -9.689344 -4.8293233 16.394539 -12.442891 4.4678693 13.521785 2.9143894 -15.134281 -0.892185 -2.0672784 7.9227133 18.251509 12.124294 16.025787 -6.0844736 -9.77577 3.1273766 -15.119636 0.8869914 3.154644 -6.191826 23.518433 2.735176 -11.491493 -3.0171437 9.930794 12.341128 9.285096 -3.3679872 -1.9334794 -1.5284861 14.121678 6.3052516 4.492256 2.7624602 -6.8030705 0.46014178 -6.974119 -1.2701346 6.639453 -0.9692468 6.411816 -6.302656 1.1852139 -4.1593 6.1499515 8.506739 7.4530606 -1.9141283 -1.2716459 7.664326 5.424412 -0.7551283 -7.700758 -1.1668285 -5.7034597 -4.638151 10.986737 9.025464 8.128381 5.3508034 -1.1347827 2.989006 6.2510185 13.461766 4.007135 -0.0023934562 -5.916889 0.17187604 -2.31601 3.7252696 -3.3554697 5.705511 10.855908 -2.9486618 -8.506449 -6.120935 0.08493677 8.701603 -2.0901666 -11.438845 -6.4755177 2.8385115 1.1438992 -1.1314561 0.89875394 5.997057 -2.0657763 3.9853575 -4.9594445 -1.9285502 10.258519 -4.977 -7.308645 -4.4975305 -1.0660231 1.8753963 -0.5268382 -1.6276169 10.831836 -2.047338 -5.730389 -5.7029243 3.1238093 -4.3729963 2.8292837 0.6080631 -2.3177896 3.8399503 3.3170452 7.069659 -2.9910414 -14.043489 -3.1173248 6.091085 -6.3056173 -3.503148 1.1685228 -0.79433715 5.934964 -4.187956 6.6770167 -1.6799471 2.2252855 -4.907501 0.17027156 6.1040387 4.810161 -11.47988 13.1315565 11.009608 -4.3709846 -14.781624 1.7630241 3.6187508 8.327125 -7.6330075 -6.050483 -0.6191349 4.903039 -11.724551 2.025413 -5.599139 3.3206034 -2.8673482 0.994202 -10.732049 8.882844 -3.3146572 0.56470543 -8.403831 -6.788899 2.531603 8.300902 5.2387037	1D-myo-inositol 1,2,5,6-tetrakisphosphate is a myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 2-, 5- and 6-positions. It has a role as a plant metabolite. It derives from a myo-inositol.
57403080	5.5616784 9.589808 -3.0370717 -3.720034 -7.2503953 -7.9356394 -8.125607 -0.4938382 5.607306 8.797371 6.3471622 -6.7143435 -2.9630694 17.625507 1.3828131 -1.657771 13.138348 -2.8804665 -17.83207 8.120802 -7.1845365 -15.082482 -11.711719 -1.4523238 -11.790723 3.7446725 2.9028835 19.265858 -0.70739704 -7.060105 3.3023047 -0.38393167 -0.114615425 8.87669 14.993252 1.1105868 -0.3957749 5.2257223 -8.261196 -2.1689491 -6.5811963 3.009243 11.793022 -4.2111883 -2.3612537 -6.0632663 3.842069 -1.6970265 -1.0041804 8.706704 8.628451 -5.9841666 7.834186 -0.38505778 3.6443837 8.0167885 -0.09772733 6.510272 -2.1648467 -0.11118434 7.3639865 -8.168643 -4.6369963 12.910459 -4.1625276 -3.6856408 5.1922116 9.504657 2.3490984 -6.178378 -4.2984624 3.089335 -7.6248884 -1.3737947 6.059007 -5.8884516 -5.9043097 15.187883 6.7717943 7.7353954 -4.1478257 -3.3333066 1.7527876 7.831782 2.4558773 -7.9763885 6.6913443 -4.8802967 15.860417 -8.538276 3.3066902 -2.4648352 -2.7717183 0.45215175 -4.67093 6.6041884 1.7309909 4.468137 -4.1761556 -3.0184035 2.303267 -12.49914 -13.254613 0.06619248 10.675683 6.4625206 -6.332387 -6.5506196 -5.6441045 6.7641873 -9.847778 2.5422406 6.2345815 -3.0661101 12.338321 -7.9736705 -2.0685327 -1.3741292 8.045218 10.579596 5.063266 3.3670611 -7.223316 -4.507034 8.662735 -16.45806 13.459522 5.090946 -7.4709377 11.659411 4.9530067 3.1893644 -12.741254 3.7629128 18.05535 3.829541 8.349863 5.0490026 11.845541 14.0083065 -6.9635344 -0.5133839 -1.0546777 5.8934474 4.59809 -7.2570205 -8.912124 8.189687 -8.100501 -1.4214735 -0.3048529 -1.604153 -13.411173 3.7042382 4.332998 -3.5901089 11.426304 6.264905 6.952684 -7.519848 -9.991164 3.1419852 -8.052589 -6.5327945 -9.329719 -2.1164644 15.920826 4.28327 -8.761179 -4.473643 0.26373813 6.7270155 3.9194834 -0.1876033 -5.700774 -3.334396 2.922762 12.03237 -1.6075898 5.0301414 -4.393759 5.3207974 -11.859294 -0.16667482 3.8431056 -0.7835672 -1.7909032 1.6715903 5.6438866 2.7693884 6.3797455 8.818176 4.5288324 -3.9781306 3.4496658 2.9420993 8.08349 -0.29761618 3.6387665 5.3135676 4.2949915 -1.6517923 5.589607 12.580535 5.3419814 6.612795 4.0021434 -3.56354 4.3208065 6.6519446 3.3733768 -0.47280324 -5.812391 -8.09399 -0.18334498 4.108724 1.683596 -2.306268 -1.1296101 -0.09023639 3.6657348 -11.169436 -4.623909 4.7395864 -1.7889187 -10.294027 -2.9051425 1.0395913 0.969263 3.8319137 1.8838323 1.0577166 7.841408 -0.6752637 1.8687854 0.29107246 6.0531836 2.1658368 -2.6645894 -10.234233 -6.5211186 -4.2177 -9.473183 1.9635589 -0.63869774 -2.0940077 -0.3983854 4.179609 -2.9676137 -8.61458 5.58507 2.7642455 -4.454599 5.3926983 1.2482725 7.446536 7.481154 -5.677975 -0.9978578 3.3305373 -7.673177 -0.47946522 -4.1394353 2.758557 -6.489344 -3.565526 2.974816 -3.061273 4.8653693 -0.38504034 -0.20184986 -2.1852324 -5.0373445 7.2261763 11.429824 0.9762736 0.59295774 -0.018682823 -1.2156943 -5.097827 -12.548572 -4.5094905 0.14010087 4.9230947 4.932466 -10.899599 -16.296764 -1.1996981 14.892178 5.9125314 1.1215842 -4.1762133 20.796282 -0.58651096 -4.716881 -17.745789 4.2473574 -5.251235 2.7749197 8.052292	Viscosalactone B is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 3, 4 and 27 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 3beta-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid.
6140	-1.1300046 3.2155435 -1.2153136 -2.5455625 0.34085625 -4.708337 -2.7395005 2.1326046 -3.486641 1.1224766 2.684533 -3.8579302 0.4571253 1.5831246 0.4730264 -1.676985 -0.26125854 0.13814676 -5.337618 2.869884 -3.6786227 -1.5901797 -1.0530711 -3.5662124 0.004537709 0.23677996 -0.5570987 1.9019368 -1.5470185 -3.2782125 -1.0190927 -1.3025132 1.6784439 1.1157374 -0.056167427 2.5369096 1.0189703 1.4921402 0.54889786 2.4517624 -2.466509 1.0305996 1.0144163 -1.5333116 -3.7258806 -0.9242062 2.1749325 -0.5163431 -1.8857932 1.9382297 3.3928797 1.1413565 0.018701583 1.6392789 -0.45397598 -0.5402096 -0.51185066 -1.9453593 -2.1409292 -0.5812396 -1.0780717 -1.1927414 1.7061428 2.787459 -1.8759373 2.9793637 -0.09437655 0.27660233 -0.831151 1.8221498 0.07515666 3.012834 -2.3409007 0.32970768 -1.4610283 -0.42998827 -1.1128265 2.1212113 0.65716505 4.000515 -0.6832692 -1.6458685 0.88467574 1.033429 -0.2734744 -1.5749042 1.2667513 -0.15031318 3.0634246 -0.078244746 -0.3355292 -2.71902 -0.6722988 1.2824502 -0.10538378 0.783456 -0.54242224 -0.24440834 -4.5019636 -0.1580237 0.071657375 0.048144374 -2.1269953 -2.357057 0.9640245 -0.3361438 0.45052877 -1.3034505 0.3437996 0.03058365 -0.59831417 -3.417328 -3.415563 -1.0520886 1.7344407 -1.8260849 3.2739947 1.6995875 1.0151856 2.738463 -0.3384699 -0.0954597 -3.7404447 -0.269385 3.4286218 -2.9274473 2.2827735 4.229503 0.6044665 -1.3232005 4.599147 0.972806 -3.4288921 1.5992641 3.4167216 0.97653574 -2.0728078 -2.3375814 2.70019 0.36411116 -0.8354149 0.6193016 0.6141024 2.8379343 6.9152074 -4.7902904 -1.125872 1.4411001 -3.111103 1.6773707 4.9805374 -3.3355293 -5.8897076 1.1392717 -0.8473549 1.136034 2.8916812 0.97998506 1.3418989 -3.2628796 -1.8541455 -0.21857993 -1.5741047 -2.6044984 1.8959652 -2.5863497 7.1682715 1.7988838 -1.0632966 -1.3884171 -0.9197526 0.15073188 3.1283684 -0.24855107 1.2021447 -2.383544 5.782294 0.6644614 -5.214692 -3.701006 5.000344 -1.0236961 -4.2142887 -0.26565683 3.7281613 2.2901971 -3.6300726 0.6194532 0.11874762 0.64031017 4.6600866 0.5320369 0.7882826 -3.4636178 -2.7849772 -0.03300728 1.2509474 1.2787142 0.18702355 -1.500414 -1.9176736 -4.3784647 0.50151825 1.0479068 0.5720474 -0.15590896 1.7857103 -0.8454879 3.6806982 2.047366 0.41826886 3.3045924 0.5365487 0.98024976 2.6805348 0.7882331 -3.4230316 1.0505785 1.5879512 -1.5317049 0.0063853115 -2.5532935 -3.250117 0.13728712 -5.723611 0.80382115 1.0255566 -0.41663674 -1.918913 0.3152493 0.6490149 5.284172 -0.36833748 -1.4563107 -0.5809181 0.3285355 -0.4877345 -0.27922633 0.395112 -0.63302803 0.015632726 -1.6421653 -1.0052431 0.41139212 -0.3475979 -2.7892888 0.2855796 -1.0818002 -3.1662297 1.3857586 1.7908877 3.6950848 0.38213825 0.10533561 -2.5617807 0.5608147 3.2353737 -3.1568801 0.6305131 -1.8828015 -0.9488172 -2.3042326 -2.2691634 0.9254296 -1.6729912 -0.8271903 0.87227994 0.7519214 1.5033671 1.0723352 -0.3941589 -0.48034722 1.4179275 4.0487514 5.526053 -2.066169 0.8067144 2.1588511 -1.1168259 -1.042894 -4.0048404 -3.915247 -2.056404 3.4342759 3.3986177 -1.61231 2.9422362 0.25481474 2.8349788 -0.6451264 3.704671 -0.35140947 3.0532115 -1.9782877 0.027857222 -2.690998 0.82128674 0.46395862 0.95138204 2.5384805	L-phenylalanine is the L-enantiomer of phenylalanine. It has a role as a nutraceutical, a micronutrient, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, an algal metabolite, a mouse metabolite, a human xenobiotic metabolite and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a phenylalanine and a L-alpha-amino acid. It is a conjugate base of a L-phenylalaninium. It is a conjugate acid of a L-phenylalaninate. It is an enantiomer of a D-phenylalanine. It is a tautomer of a L-phenylalanine zwitterion.
126843456	-1.5788636 7.215589 3.7558446 -0.23639417 2.518873 -17.053995 0.40086156 0.16825616 9.976978 3.5373895 -1.3068061 -5.1569166 -9.278269 6.5420084 3.38866 -1.9800855 4.43037 -6.5864563 -21.88191 9.613529 -5.032919 -12.335197 -9.775799 -5.3383503 -8.25784 2.6698046 0.85296196 5.297527 1.0115769 -4.935932 1.9183155 -1.2203146 2.8428223 7.7300158 15.398727 -0.089404136 -4.9262595 9.664768 1.3554567 0.04955221 -9.9343605 1.5529547 -2.064702 1.3847634 -3.5819845 0.47021118 -1.0717543 6.465397 -0.38771078 18.41699 5.058074 -2.5475135 8.089843 0.0012277365 11.67305 0.025004089 -2.2560077 6.8600597 -2.7503562 -3.1543784 1.8143942 -6.304286 1.9386312 5.113584 -4.30918 -0.6178937 2.9004874 3.2880492 -1.649883 -6.009514 0.7662388 4.8949966 -7.4672446 4.2674327 0.0066014826 -5.105392 -13.317476 11.016882 -1.4364913 2.6243377 -7.475052 -6.1874337 -4.0860586 2.7305522 4.2870493 -1.3161896 8.248561 3.0178123 8.19049 -3.7164116 -1.009825 -0.34145838 -0.96030617 1.4787935 -1.5263771 -5.1860566 6.3925204 2.4688613 0.65323853 -1.4041917 8.085229 0.6656167 -10.923822 -0.41736355 7.6279416 3.9127789 0.8388207 1.7650039 2.0685797 4.2953863 -6.6274695 5.1353474 3.3506627 -2.3266726 13.21278 -8.506045 -3.8748806 3.675597 8.700384 7.2390037 9.070895 3.2720444 -12.087527 -2.54394 3.8661363 -17.77358 13.5277605 6.9698095 -10.488126 7.3817234 1.1021059 1.843038 -8.694168 13.543351 18.625893 4.5197196 4.9333925 -2.093497 13.537412 11.523954 -8.04662 0.9041326 3.8235278 3.7355602 19.51052 -6.8633614 -8.233942 15.425128 -12.55888 3.125315 9.553577 4.0025735 -7.1357927 2.937953 -1.9044584 7.104324 16.741873 9.373436 17.140413 -3.9035797 -15.310615 0.72288173 -7.618252 -1.3999293 6.0216336 -2.3240252 24.972063 6.14237 -7.706139 0.7381654 7.270129 9.597807 6.975276 -3.8227859 -2.296804 0.36768153 11.662657 9.97539 -3.9959457 -2.990281 -8.956512 1.8061289 -8.724996 -1.0851973 2.680272 -2.414852 4.023016 -7.5184426 2.8039503 -0.7652681 6.911855 5.8117175 1.2579273 5.5045867 -0.4776867 7.1331797 0.6712794 1.9271786 2.279281 1.5394104 0.09921849 -1.5536482 5.5058985 11.553331 4.957198 -1.6317824 -3.773398 0.8382371 -1.1176382 7.3346124 1.0880201 -2.171531 -6.948915 -4.881819 -4.711981 7.293792 -2.360749 0.39820266 4.158078 -5.7810254 -2.1414616 -1.732392 0.14937751 8.450693 -4.901627 -9.18725 -9.186539 1.5203911 4.191292 3.210822 0.26571244 2.4608254 2.045407 1.7347894 -2.4390278 1.6093951 11.537149 -0.0022633374 -11.342109 -4.823088 -2.9784892 -2.0547194 -0.2660415 -1.0357025 8.581362 2.0077882 1.0703685 -5.9763427 -1.4199482 -1.0101627 3.2808943 2.6729722 -5.142907 4.8712606 6.587767 6.856294 0.26911205 -14.755482 -6.0176435 2.6474867 -5.928791 -5.7729053 2.521264 -1.1141686 3.7208748 -4.5267477 7.1564207 3.6279838 7.63878 -1.530234 -0.5427658 1.8329122 1.1663514 -0.11587958 14.063572 13.7193775 -0.9335343 -7.0359526 5.6685486 5.329036 1.6268361 -4.6188574 0.7395396 -1.4680341 9.861606 -8.117417 -4.6978345 -3.582042 10.370492 3.027747 3.6289 -4.135671 15.385654 -1.123586 5.0251365 -12.529246 -1.5799744 -2.9040327 6.625287 4.0996404	Beta-D-Glcp-(1->4)-alpha-D-GlcpOCH2CH2NH2 is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of a beta- and an alpha-D-glucosyl residue linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.
51380903	-0.08121733 1.7554814 1.7879434 -2.2662601 -1.4283824 -2.3868484 -1.1641953 2.206819 -2.8139155 3.8439453 4.2110806 -3.1688657 1.0389125 0.6366868 -1.2681745 -1.5759672 -0.19674313 -0.6942758 -2.8107204 1.324376 -5.731371 -1.5864116 -4.133684 -4.5433464 -1.7458992 1.9005601 0.62218803 1.4878036 -1.5305774 -2.000287 -1.6515085 -3.415926 -0.66669536 2.9692206 3.284901 0.28052527 -1.1433278 3.9108758 1.232309 3.5831792 -1.2449274 -5.2058477 -1.0742787 1.3349705 -2.5029774 0.10079929 0.059598863 0.16771501 -3.2170374 2.3787093 4.387519 -0.15244186 3.0782142 2.8733525 2.3811932 0.47457963 1.3916231 0.8620374 -1.650002 -0.07494877 -0.0042976663 -0.9221566 0.5185132 3.2685528 -1.055485 2.1274278 0.5090605 -1.3168707 2.2136216 -0.7740711 1.48438 2.0392208 -2.655523 -0.37240303 -2.6562304 -0.18172729 -3.0469818 0.09731832 0.90850383 3.25334 -2.0366483 -1.7661135 -0.044840127 2.7290313 1.4744399 -1.5438796 0.36399442 3.3323514 0.073421955 2.3060558 -1.8409321 2.9827206 -0.79801923 1.1942874 -3.331517 -0.42348963 1.434725 -1.7929872 -0.80619764 0.56308347 2.6794071 0.8321594 -2.065363 -0.76197904 -2.7072773 -0.43710476 1.6128204 -1.2453661 1.0295614 1.7496325 -1.6753057 -1.2401024 -2.874099 0.3835884 -0.82454 -0.35412005 -0.050835133 -1.5181006 3.4437573 1.6599791 3.4830556 -0.6070133 -3.0920308 -2.5448794 0.69784415 -3.0795655 3.2799053 2.0231326 -0.16278173 -0.51587516 3.017397 -2.8585112 -2.3485432 1.4849234 1.1624981 -0.35333568 1.2962381 -1.3665693 5.0431952 -0.729116 -1.7758476 -0.43138874 3.1788878 4.81915 4.601107 -2.0451834 0.36422855 3.4560761 -3.345784 1.1517085 -1.1179135 1.0018258 -4.296262 -0.10637182 1.7247359 -0.28629655 1.2468512 2.8599489 3.591746 0.19185612 -2.4487908 2.700639 -0.55392057 -2.9233866 1.639478 -2.594398 1.6623938 1.6152443 -1.5416541 2.346069 -0.5135286 1.6818178 -0.28733778 -2.7411726 2.0184324 -1.628899 5.49427 0.35197973 -0.30439126 -3.705197 3.2301238 1.587542 -0.44653207 -0.41332996 3.6733785 -0.9595696 -4.7071815 -0.6248094 3.0665057 1.9850442 5.944262 5.5092335 -0.3381142 -1.7240037 -3.8508933 2.2222512 0.4535491 1.3483446 2.7092576 -0.3529694 -4.343886 -0.5006173 2.2848291 1.9571922 -1.6395931 -1.8923141 0.43536592 -1.2038221 1.3491515 2.3047032 -1.8590523 2.0090673 0.22593594 -0.723592 2.1282418 0.047833398 -2.20084 -1.2428225 2.4108953 -0.17954707 0.12165767 3.2266626 -1.5018554 1.9441944 -6.5403967 -0.2648011 -0.85959077 -1.7546076 -3.171239 2.3031611 -2.1147206 2.5492373 -0.29332745 -3.0940619 3.3380084 0.043353222 3.5173857 -0.9771306 -0.057603747 0.40251306 2.8298001 0.14412849 1.1583976 -3.1715493 0.21276578 -1.183935 -0.3203875 0.4014622 -2.8215382 2.834153 1.8341758 2.6873295 0.6047015 2.57509 0.053910106 0.26171595 3.630268 -6.274521 0.86758614 -1.2441293 1.0117825 -1.2536302 -0.15533534 -2.7526536 0.0017738938 1.1902773 3.6704679 0.910556 4.6245365 0.3789531 -2.9579294 1.0247077 2.789665 3.0584664 2.7369826 -1.0592481 2.0231462 2.3237236 -0.015673041 -3.207029 -4.001775 -1.8339599 -5.187108 -0.6928774 3.9452605 -0.6074522 -0.69777274 -0.5537982 2.6131551 0.32553586 5.913919 1.0558751 2.2725215 -1.1917331 0.38534665 -1.0982537 -0.41485667 1.0596755 2.1877816 1.2914643	Alliin zwitterion is an L-alpha-amino acid zwitterion that is allin in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as an antimicrobial agent, an antioxidant, a cardioprotective agent, a neuroprotective agent and a plant metabolite. It is a tautomer of an alliin.
448753	0.4141654 3.5591578 -0.33916357 -1.2584177 0.8878383 -3.9277358 -3.5984964 1.0397143 -2.7209568 2.4563606 2.5287328 -1.4125277 -0.74044853 2.6636703 1.7588457 -0.01023531 0.9373991 0.16856542 -3.2436082 2.5729713 -3.0938108 -0.8508126 -2.05571 -2.4238687 -0.27487567 0.90194833 -0.23893046 2.966052 0.33561128 -1.5563843 -0.41999 -1.0571685 0.3901404 1.472162 1.7278459 0.30254143 0.88664377 1.4002016 -0.9814957 -0.8178731 -3.0392587 0.55940294 2.206319 -0.34096706 -1.0789219 -1.8611522 3.0716412 -1.0605673 -0.9104426 2.5296154 3.802668 -1.3455166 2.5211449 -0.038174544 -0.030268759 -0.86541855 -2.28308 -1.2032812 -3.3747628 0.48334867 0.6442446 0.33473757 -1.1001151 2.3150053 -0.6341478 0.34342533 -1.1662543 0.5490367 -0.2759405 0.08444397 -1.1338079 2.8501482 -1.2271028 0.4065262 0.046403054 -1.306969 -3.4751022 3.0559216 1.6393272 2.6382751 0.24790296 -1.5091448 1.0142369 0.9692171 -1.4965907 -2.445956 2.4272308 -2.4509802 3.713523 -0.14785874 0.48611373 -2.629908 -0.56953627 0.7819842 -1.7435799 0.6069632 -0.8732275 0.053429533 -2.670281 -1.985656 -0.3982385 -1.947973 -2.9609675 -0.90562403 4.2213473 0.69897705 -0.58744705 -3.2237995 0.49714535 0.85899067 -1.5344462 -2.4564295 -0.47776124 -0.60196507 4.746438 -3.6197739 2.0021584 0.45471907 1.5492955 1.7175614 1.2649562 0.14263012 -3.2844748 -0.39144224 4.74768 -4.5120244 3.1276011 2.0680723 -0.6488644 -0.18839791 2.1859143 1.0713556 -3.820723 1.9639039 2.9390197 1.8345165 0.306469 -2.778513 -0.018171728 2.5464735 -0.92908293 0.00754096 0.87125605 2.3108132 4.895214 -0.7870481 -0.061411932 1.771973 -3.6269214 1.5933677 4.434087 -1.3151739 -5.389622 -0.22305115 -0.10194656 -0.026583232 2.9746346 -0.1447314 0.77350116 -3.6680489 -2.2350395 -0.40040514 -2.329665 -0.6850401 0.6379909 -1.1471506 5.20415 1.9575489 -3.3572476 -1.6410351 -0.70718735 -0.46632254 2.7261853 -0.5296531 1.5353419 -2.2983062 1.7533494 1.0521243 -1.9846221 0.026058048 2.5109844 1.315127 -2.8179355 -0.819732 1.1783326 -0.7404569 -2.3927474 -0.91713476 -0.19816643 0.29693407 2.605516 -0.4242607 -0.48099962 -0.88569796 -3.292824 -0.12902117 1.6753552 0.0015016198 0.18543592 1.7094418 1.0344008 -3.7054462 1.3531667 1.8094864 2.0536127 0.44950992 0.40529597 -0.77502465 2.1674516 2.432541 0.08082807 2.2349424 -0.53692216 -0.4517792 1.0716137 1.3187047 -0.57793087 0.72833383 -0.51765156 -2.5698464 1.6012024 -4.194529 -1.3682743 -0.9817155 -2.7861733 -1.591004 0.6060052 -1.3475761 -0.32736814 0.10640655 0.98421484 3.0977454 2.0149302 1.1946652 -1.0965391 -0.4010824 -1.2798115 0.12418553 0.20202474 -0.6097944 -0.65474063 -2.5249817 -2.118724 0.31421876 -1.1679139 -1.6932921 -0.0005917251 -0.07005431 -2.5549521 0.20227563 0.96953434 3.2486212 0.93006825 0.06961216 -0.2850443 1.2691128 1.7110956 -4.493641 0.36929366 -0.9414772 -1.8625553 -0.08049263 -2.33288 -0.11084234 -3.155137 -1.566782 -0.9518473 0.52106357 1.2602122 2.8032084 0.4081161 -1.1875741 0.47274238 2.5621324 5.226835 -2.2385688 1.9156481 0.92725253 -0.39632446 -0.33975083 -2.9001193 -4.1982822 -2.2284114 3.0202148 1.5172344 -3.276277 0.3890097 -0.9720447 3.2249079 0.32849553 -0.37044382 -0.68485665 3.7105613 -0.8549866 0.60993946 -3.2689545 0.8360352 -1.1194564 0.11377579 2.374485	(1S,2R)-tranylcypromine(1+) is a primary ammonium ion obtained by protonation of the primary amino function of (1S,2R)-tranylcypromine. It is a conjugate acid of a (1S,2R)-tranylcypromine. It is an enantiomer of a (1R,2S)-tranylcypromine(1+).
5460812	-0.08587071 2.9801939 -0.44556633 -3.4707491 -0.19479106 -5.5556045 -2.89814 2.7407794 -2.884124 1.7989302 3.9845865 -5.0523734 0.73383266 1.888533 -0.30734843 -2.4545689 -1.3483844 0.15163054 -4.906086 1.9703221 -5.132968 -3.2220736 -1.9983263 -4.369442 -0.016954668 1.0788708 -0.007135071 2.3625193 -2.0944755 -3.490483 -1.3019592 -2.5030143 2.160136 0.73928785 0.498714 2.1041758 0.22470994 1.5370235 0.45301804 3.9597728 -2.1788995 -0.5239227 0.87561214 -1.7679536 -1.9024167 0.10021824 2.7741504 -1.0691099 -2.7457497 1.4129778 4.447767 0.7002702 0.93734366 2.778814 0.3562701 -0.7783007 -0.5357549 -3.277627 -2.6164594 0.2595866 -1.4539653 -0.59322613 0.13508761 0.32298446 -1.4548331 2.864545 1.1091558 0.601661 -0.9514728 1.2275416 0.94575346 1.9647053 -1.8706528 -0.44397637 -2.8940904 -0.87408406 -1.6704216 1.1883763 1.8597596 3.7420337 -0.8844549 -3.515925 0.0063952208 -0.583692 0.64772 -1.147893 0.7127472 2.0316212 1.9578738 -0.25264955 -0.96500504 -1.9747574 -1.6195117 0.043017093 -0.84135675 1.180494 0.92329514 -0.66780156 -4.629114 0.43788972 0.8260382 -1.1827347 -3.0739808 -2.645049 1.0366535 -1.1002544 0.9874411 -1.9248486 0.76609516 0.5910109 -1.543841 -2.7322707 -2.8456419 -0.727262 3.952146 -1.330757 3.976408 -0.25296205 2.1709943 2.7412894 1.4467239 -1.5950294 -4.091365 -0.57928634 3.1348903 -2.9215271 2.5499964 5.3458977 1.0792079 -1.1187758 4.7867165 0.77120316 -3.6795018 1.2310393 3.7268157 2.0099952 -0.879768 -2.8375072 3.3919199 0.2060681 -0.20469058 -0.045751095 0.35005832 3.453897 6.4260654 -4.4062076 -0.44616136 2.1755052 -2.3963225 1.0811707 4.40232 -1.877621 -6.0800405 -0.4578629 -1.1108257 0.5457405 3.487445 1.0172489 0.17616272 -2.1994314 -1.8927112 0.32329705 -1.0577257 -3.2399826 3.66524 -4.4489455 6.2107863 1.7522141 -1.8671591 -0.6989275 -0.72203624 0.6815178 2.7230382 -0.96278095 1.2027354 -2.3447053 5.0291276 0.5939354 -3.019333 -3.6351662 5.4011927 -0.85865545 -4.3559284 -1.160347 2.1192567 0.314282 -3.768202 1.2009072 0.60997105 1.0584806 4.944491 1.5523893 0.29024428 -1.6514491 -4.395523 0.22864166 1.0563021 0.6918567 -0.3941256 -2.154347 -2.4812622 -5.056148 0.5150669 1.4922532 0.8220565 0.2254511 1.7510983 -0.35998896 4.347049 2.1684773 -1.0050864 2.9232216 0.6782603 1.2714158 2.682776 0.87421787 -3.1388822 1.2618277 0.7843993 -0.87532073 0.7496581 -3.4704309 -4.124439 0.019359827 -5.784251 0.5808294 2.8433685 -2.1526654 -1.7818508 -0.6616597 0.21591415 5.700355 -0.3715915 -2.016855 -0.027479615 -0.23892885 0.09294641 -0.7472472 2.0197155 0.22313872 1.8858511 -2.505509 -1.4693227 -0.15051202 0.70832956 -2.8670692 1.1663389 1.1125281 -2.4965134 1.6137477 1.8522184 3.5548487 0.75344026 1.1037583 -3.416469 0.24174058 3.285384 -3.6320944 1.290816 -3.0371695 0.4364284 -2.7058918 -1.2405553 1.6951187 -2.160798 0.34714448 0.1288189 1.39519 2.2958138 1.1099981 -0.053774178 0.38645488 2.0859904 5.330166 6.391132 -2.3307817 3.323088 2.2346385 -1.3602557 -0.67082196 -3.9959836 -4.7257004 -3.4712105 3.1615555 3.8861804 -2.2781053 2.4582112 0.30175367 2.927238 -0.2959299 4.9202785 1.2481096 3.423186 -2.5624948 0.47728455 -2.8066952 0.64325136 1.2323781 2.0511243 2.213695	D-tyrosinate(2-) is the D-enantiomer of tyrosinate(2-). It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tyrosinate(1-). It is an enantiomer of a L-tyrosinate(2-).
67788	-4.5637927 5.841714 -4.9284906 -2.4789906 4.6296344 -5.0006332 -13.4749975 -1.1454642 -5.376891 2.286029 10.02104 -3.6520362 -1.4102397 7.7482777 -1.6839476 2.6159837 9.14487 -3.9479513 -14.600746 7.9141197 -14.8654585 -1.9460614 6.264373 -7.923559 -2.6929836 -1.144974 2.1351297 6.0672154 3.1773217 -3.4181437 -5.3352556 1.2410543 8.109813 10.0472145 -4.229168 7.585784 12.481367 2.0961223 -0.77452755 -0.3107133 -7.001801 -1.8186735 0.837996 -6.7103243 -6.25378 -4.9057956 10.741736 -8.778724 -0.9185745 2.1601958 7.9271684 8.20167 9.990999 0.13258617 -0.28618062 6.0740075 -0.42511 -6.117976 -7.704543 -3.394199 7.037776 2.8389027 2.3183274 0.047412165 -1.2679361 3.8204007 5.618988 3.5199118 1.7577008 3.3239293 -1.1086186 8.559799 -0.74520814 0.8194193 -6.386412 -2.7278678 0.41480502 2.5163298 14.346551 3.051299 8.188026 -4.501547 -2.2708056 -1.2978277 3.9550574 -5.2286844 0.47494996 2.4169686 12.435094 1.023116 -8.863493 -13.262519 1.4665277 4.3061786 1.5787838 4.088934 4.334282 -0.09796451 -9.790903 5.4260345 3.9523897 -2.6896899 -1.3986208 -2.4816484 -2.3118985 4.415574 -1.2522055 2.4710572 1.950724 6.5750265 -9.095427 -5.030655 -0.80404377 -4.547561 -1.929302 -6.355499 -3.8663416 3.941596 -1.9872923 4.131707 7.020096 -11.234667 -7.054359 -4.957186 4.4619927 -6.264933 10.545291 9.145079 0.06866582 5.8042154 6.7774954 -5.200551 -15.364209 9.527208 9.187434 7.4368963 -2.9056668 -7.8555927 2.2821789 3.8870924 0.31442174 1.0263225 5.6775594 7.8027306 11.978026 -17.047663 -7.1145654 7.8939695 -9.872008 2.4994245 5.8347163 -10.185486 -6.0809436 7.0944996 -1.6649772 -5.0936804 7.7774196 3.2786818 -2.0940807 -6.1094584 1.6432785 -3.050974 -7.1965528 -1.107502 -1.0079347 -6.425909 16.001806 1.4427271 -6.211883 -6.130289 -5.366117 -1.6944896 13.167569 -2.351453 12.521084 -10.853423 10.411292 -1.1511923 -6.606782 4.152197 14.507509 2.4265373 -3.0375562 -2.3103256 10.895392 2.2653327 -12.534643 3.956016 2.2728496 3.4147105 17.767244 1.3855175 -0.1571219 -9.993088 -3.746274 -3.6343443 4.244549 -3.8470364 -4.238544 2.9852 4.755564 -7.114447 3.1611059 1.6264979 -2.5397978 3.980463 -5.21259 -4.44045 7.9258537 3.0182614 -6.517606 10.707003 2.7873585 6.6990747 10.91641 4.5632 -7.394192 5.261029 -9.777199 -1.4506817 9.251097 -10.260862 -11.554092 -8.667726 -5.9827046 -0.86467886 5.5575967 -5.1006584 5.5311766 -2.8119159 6.181143 18.940344 3.749147 -4.290671 -2.7616882 5.5393767 -3.1295397 5.538998 2.0864737 0.32050276 2.0250714 -3.7122204 -2.435423 9.303999 -1.8523709 -0.5790908 10.666488 4.2590795 -10.891582 1.7570218 3.507752 13.627977 12.77144 -2.448919 -14.501996 -0.1968302 6.517914 -5.894013 3.5873873 -7.0573516 -2.4592502 2.1593547 -4.264104 4.2976184 -10.570178 -4.9789214 0.7842101 1.5206444 3.1713383 3.032941 6.10755 -2.9336505 6.6735682 8.643847 19.792105 -10.086807 2.688486 6.64594 -1.3752302 -1.3233588 -15.840973 -4.5095053 -10.788976 9.434329 5.46845 0.17887704 -0.6361084 -9.483428 1.4424062 0.72956234 7.1339726 4.8703623 8.338095 -6.1038246 6.345003 -8.300011 1.1277543 12.258887 2.554336 4.3089457	Flucofuron is a member of the class of phenylureas that is urea in which each nitrogen is substituted by a 4-chloro-3-(trifluoromethyl)phenyl group. It has a role as an epitope. It is an organofluorine pesticide, an organochlorine pesticide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes and a member of phenylureas. It derives from a 1,3-diphenylurea.
56834383	4.685219 5.553359 -3.8732827 -2.3559592 -5.5717688 -3.5405035 -8.553407 -0.27836317 1.1588457 7.7255783 4.7703743 -5.108479 0.14102498 13.693066 3.410912 -1.3615494 8.551443 -1.473171 -7.5966964 5.808859 -5.701399 -8.204581 -8.578137 0.46662736 -5.6429043 1.1740776 -0.40175942 11.393512 -0.9464755 -5.328389 2.176868 -2.711516 -1.2412877 5.5804467 8.340537 0.8813495 0.94066995 3.9255683 -5.2030125 -0.63346404 -2.8158317 3.4288607 10.503231 -4.1871862 0.3996266 -4.9162507 3.193615 -3.557055 -1.9034156 3.9033556 6.986603 -4.9856243 3.9005976 0.09348841 -0.1515663 6.756321 -0.89780647 2.6383774 -1.5820869 0.016155422 6.2547355 -6.426922 -4.3327384 9.31136 -2.4702659 -2.706295 1.8287894 6.7277937 -1.3296312 -0.43151456 -3.2595706 1.7685496 -4.6981497 -3.2392173 4.7603593 -2.6677887 -0.36136672 9.793759 6.098411 7.826666 -0.86288655 -0.33692083 2.3089578 8.075261 2.395246 -6.9845166 3.1156802 -5.321465 12.993935 -6.248406 1.3540798 -0.93969375 -3.1775844 0.26177537 -2.3379552 6.6115794 -2.1348019 3.6085463 -6.269497 -0.9184259 -0.84874916 -10.346852 -6.5116825 0.7339843 6.5388675 1.8153512 -2.4326084 -6.3458357 -3.9780362 3.6699378 -4.260417 -0.014748603 -0.09519808 -1.2016406 7.573769 -2.522468 1.4041926 -1.7091656 4.249082 6.308803 1.8689097 1.8020201 -3.3470132 -0.2455847 7.2354937 -9.454337 8.25685 2.8567734 -2.0825446 6.9611044 4.944675 2.3458395 -10.016502 0.54939616 10.055834 4.022477 2.557671 4.028077 5.946253 7.736078 -3.5791008 -1.6513585 -2.6632736 3.2558937 0.525061 -6.568768 -4.964118 1.7797011 -3.5938044 -0.6439876 -2.6338756 -4.2463093 -10.077083 3.594607 1.3675039 -2.8920815 3.6676779 3.2972698 1.5203136 -4.5653195 -2.2575588 1.0461425 -4.942362 -4.4575686 -3.8203182 -0.75390303 7.0869007 2.4873905 -5.731228 -4.154609 -0.96939 4.7249146 2.146286 0.4172598 -1.5349634 -1.95296 -0.7769359 6.0915575 -1.7105868 3.1036322 0.010259137 3.3395786 -6.8841095 -1.8475746 4.810659 -2.167159 -7.448223 5.6970897 0.22138993 3.0971932 5.5351386 3.5896409 0.8854841 -4.1698337 1.1645805 -0.737279 6.450128 -1.541245 2.0134075 3.6538634 2.9363036 -3.4022183 2.9428172 7.106257 1.806463 3.9877448 4.366635 -3.7732985 4.264174 4.783532 1.5294291 0.57948565 -2.3863149 -3.82417 1.8830329 1.4084818 -0.11311148 -0.50205034 -1.2262715 -0.3812645 3.8346095 -7.0243196 -2.8217947 -1.1589866 -3.0454519 -6.0850644 0.270845 -0.29115108 1.1820906 1.7506261 2.4173942 2.385401 6.374228 -5.033919 3.65617 2.0650153 1.1227163 0.42008907 -0.43855953 -8.607634 -4.373303 -2.7751362 -5.4202704 1.7653549 -3.8491418 -3.1147 -0.5690437 3.4698932 -3.8647356 -6.477132 2.3486814 4.4735327 1.2277645 2.261405 -0.15409288 2.9614444 4.7783437 -2.3134634 3.3384035 -0.5618864 -6.367813 1.5687258 -6.7798157 0.7552857 -7.2038145 -3.5947812 2.03163 -2.0610797 1.8123645 1.111373 2.1557002 -1.9991403 -4.7115965 8.346024 4.7291875 -6.167407 2.4453979 5.0409408 -2.0554 -5.410863 -11.248936 -2.1330085 -3.3930635 6.0460005 3.4021316 -6.1469274 -9.127388 1.9328969 6.3488555 4.022702 1.3280799 -0.4861274 11.139554 -0.92203736 -4.777124 -10.671061 3.3755 -3.12418 -1.0564688 6.374734	Rel-(-)-(1S,4S,10R)-1,4-dihydroxycembra-2E,7E,11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by hydroxy groups at positions 1 and 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a diol.
6475568	6.376044 7.8759604 -6.610794 -1.3024561 -3.7954824 -2.2466671 -9.4648285 2.2313123 0.64261293 7.8954434 2.352617 -4.173935 1.925128 16.395609 2.8345523 -1.3395483 9.77617 -1.9795098 -6.346319 8.548335 -5.75736 -7.43888 -10.1388645 -2.9869833 -4.819272 1.0058786 0.7018034 11.828009 0.20221104 -4.255481 1.7062576 -1.8329318 0.31831095 6.242524 8.179584 0.2746442 2.945845 3.2749753 -3.422593 0.72381645 -4.642142 3.865885 11.92841 -0.89538574 0.42170173 -6.963626 4.1583323 -5.432444 -2.2809029 3.9906714 8.591872 -3.8342946 3.9269118 1.7356237 2.3988578 4.443435 -1.1161513 1.0470386 -0.44432294 1.8031785 4.117012 -4.7828727 -5.1779056 6.5884676 -1.8290677 1.2488883 0.82142484 5.9260664 0.41424072 -0.12465191 2.1328835 2.445187 -1.6435622 -5.134184 3.2535472 -4.534673 -3.4684696 8.736078 8.267819 6.624461 -3.278236 -2.7674942 4.2585564 6.789026 2.7029064 -5.772635 2.2076437 -5.2151055 13.491043 -6.5316324 -0.23914018 0.66032296 -2.171992 3.3789222 -4.308456 2.539427 -0.2567356 -0.21976799 -5.472355 -0.8372347 1.2901387 -10.713598 -8.829275 0.053683013 5.584352 1.0904046 -3.2189906 -5.5802727 -2.3376024 1.3757558 -3.0080407 1.248517 0.62591547 -0.37224913 5.493957 -5.053977 1.023156 -2.0978267 7.1663 6.1834893 2.171422 0.8351282 -2.882513 -4.1613092 6.919884 -8.501886 8.707624 1.3805405 -2.485764 7.545788 5.8878746 4.0846677 -11.539567 2.0329735 11.400422 4.10748 3.5895581 3.7209508 7.1034374 9.707864 -2.293171 -2.3292532 -1.7163215 5.3705583 2.7273862 -5.1263485 -2.951047 4.1592855 -7.03212 0.63989866 -2.066238 -4.0529227 -9.591682 3.2731802 3.1587114 -3.8319807 6.582146 3.894536 1.0837528 -5.054908 -5.0886083 1.5934422 -6.0240226 -3.924081 -3.2988644 -2.9567826 5.2265506 2.11702 -4.116838 -3.8149524 -2.3377361 0.8583268 4.3771567 0.88169986 -0.9015264 -1.8910279 -0.8818455 6.5949435 1.7113476 5.4648604 3.2555516 4.14108 -4.599296 -2.3995178 4.0098314 -4.055393 -6.557155 2.002234 1.3923887 2.5617151 6.288446 2.754722 2.7077432 -1.3733568 -4.1520944 0.06978209 3.8661041 -2.47208 2.337733 3.178941 1.9539313 -6.606921 3.69785 7.519635 0.17618999 2.1603653 3.4895995 -4.9534426 4.0649614 5.9196205 2.1535087 2.3915417 -0.7470744 -2.3784451 1.9779737 2.337336 -1.2107954 -3.536373 0.10896857 -3.0806408 3.5226345 -3.8761058 -4.8108253 1.848849 -3.979557 -6.1846924 -0.2478601 -1.447262 -1.0127923 -0.6691125 1.5987102 0.97140586 7.7995996 -4.9486003 2.9726238 2.7837043 2.426423 0.68029326 1.210541 -6.039685 -4.443001 -6.296939 -6.347422 0.62477326 -3.796973 -3.951332 3.6888127 2.8652954 -2.9825842 -6.0885463 2.7628946 6.936059 0.91169864 2.2410629 0.7199242 4.274688 8.287458 -6.1211286 1.8177879 -2.3783894 -7.0592613 1.2205664 -6.8234515 -3.3317068 -11.699082 -4.4959493 1.9305509 -1.6556007 1.3696783 3.0010371 -1.5237123 1.1562353 -1.5631279 8.456074 2.0755105 -8.492826 2.025035 2.6912754 -1.5598135 -4.865146 -12.308988 -2.3710353 -1.9844079 3.5505924 2.1514392 -8.930615 -7.8463244 -0.24071309 3.9040453 2.8652227 -1.3486456 -1.2310139 9.720058 1.652768 -2.0116897 -10.770885 5.4804287 -4.629384 -3.2374883 7.824012	(7Z)-lobohedleolide is a cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a cembrane diterpenoid, a monocarboxylic acid and a gamma-lactone.
11571392	-4.7802286 4.9585915 -7.713154 -1.5981263 -0.35234204 -5.978984 -9.790312 2.421261 -1.7072828 1.8790284 9.865162 -9.883408 -3.2912436 12.143873 -0.18690008 -1.7444191 7.5693083 -3.2733839 -16.459152 9.51887 -13.685152 -2.7507358 1.3096217 -7.0389495 -4.225044 -2.4375234 1.434827 7.471821 0.4386922 -7.1685405 -2.425559 -0.69833726 4.0733953 13.166563 1.2646235 6.4131565 8.384903 2.6655211 -1.592261 -1.8528107 -2.9270248 0.677863 0.24901828 -5.8337965 -7.6213026 -2.6209483 9.738825 -8.026361 2.18642 1.6181561 7.975936 3.4895434 7.0936117 2.8434205 -2.6786792 4.3540034 -1.4362652 -7.799917 -7.477705 -5.8775816 3.419533 1.512407 1.9424475 3.6054206 -5.5677595 2.8640623 5.4905925 5.4368157 0.8718533 4.602645 -0.7441424 4.3895297 -2.6601698 -0.9198555 -5.894119 -4.729839 -2.521537 6.4805737 15.885857 8.984245 5.7551603 -4.519375 -1.2976509 4.496556 3.1149206 -5.0166636 0.118783645 2.3110533 14.250516 -3.4716678 -8.497136 -9.512577 0.6285812 1.7657443 -2.3872573 5.8902717 5.497526 -1.6261414 -6.484893 5.291089 0.55796766 -4.6873403 -4.2521706 0.9684058 0.1528478 2.9893694 0.43058228 -0.009783059 -2.6023579 6.7249913 -7.867652 -3.1897292 -2.7376947 -5.8021955 1.8585335 -3.9552753 -1.8825898 5.381038 -0.15220144 7.4542203 6.468525 -8.037088 -7.0891223 -2.6177566 3.6868577 -6.5134463 14.518113 8.345959 0.5599941 6.6771693 10.181566 -4.88568 -16.113373 9.470915 11.0990925 4.842848 2.847409 -4.509558 4.5793686 6.833434 -2.4790504 0.5721633 1.0493754 5.077583 12.065727 -12.2879505 -7.6814547 8.58859 -7.363081 -0.33681306 6.3931074 -9.311787 -9.561625 4.8411307 -2.3892562 -5.2489667 6.9286594 3.05038 0.14236808 -7.0346184 -0.42792803 -2.1688612 -10.464126 -0.29574108 0.06332092 -9.600985 15.98978 3.703649 -7.6923532 -4.2945566 -2.2206318 -0.19499661 14.242374 0.3221448 8.013712 -8.4255085 8.674999 3.837485 -4.996919 2.6155214 10.452615 3.5991073 -3.7492776 -2.5548584 8.6852455 -0.1229472 -10.329553 8.623036 2.1998725 4.0825667 15.678679 2.689646 1.9408532 -6.37601 -0.9702211 -4.528527 3.8913884 -3.1558497 -2.9178746 4.1816864 5.046978 -6.170918 2.1166122 2.9377847 -1.7963885 5.35439 -0.95792824 -5.2993355 7.5653863 3.9889996 -3.6609836 7.6901517 3.9635103 7.689658 9.589681 5.0153503 -3.876659 5.3355274 -10.340125 -0.42115346 4.925939 -11.966254 -10.144969 -6.3285875 -8.01989 -2.256816 4.7541614 -4.533876 2.2710104 -2.7991104 6.319502 17.225103 1.3151295 -2.643577 -0.042754818 4.465478 -2.3770628 3.76727 1.2835205 0.33355436 0.6629888 -6.2256727 -5.4345503 7.0931892 -2.8608673 -1.4257616 10.430535 4.5800667 -10.821878 -1.1552409 6.552163 9.953116 11.905396 0.10457809 -12.324204 0.2198301 5.3966827 -5.559237 3.820876 -6.9850917 0.24911174 -0.7596532 -6.129101 5.078181 -8.311746 -3.1412594 0.47663197 1.4702814 2.5666873 4.392141 5.9495864 -5.312936 3.9438715 11.242688 17.945202 -8.885313 3.0414085 4.6675954 -2.0241754 -5.694963 -15.197297 -2.2333722 -10.040307 9.977774 7.6012797 -2.1333394 0.42395127 -4.5756035 2.306877 2.086866 7.21654 0.76480305 11.403411 -9.025976 3.575508 -11.197866 0.52810514 9.972978 3.0229971 4.48908	Saflufenacil is a member of the class of sulfamides that is sulfamide in which one of the amino groups has been substituted by a methyl group an an isopropyl group, while the other has been substituted by a 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]benzoyl group. An important BASF herbicide, not registered in Europe but sold in USA, Canada and several other countries to control weeds in a wide range of food crops. Often mixed with other products such as glyphosate. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a member of monochlorobenzenes, a member of monofluorobenzenes and a member of sulfamides. It derives from a uracil.
135960042	4.5602217 8.366595 -3.4168055 -1.2931155 -2.535067 -2.3673034 -8.085733 1.3581998 -2.8482382 4.6333456 4.1581974 -3.190278 0.5465966 12.156449 1.977975 0.8059159 9.290795 1.8590403 -9.004981 7.489271 -6.39172 -3.0984688 -7.403416 -2.8000793 -7.3817406 0.9460888 -1.4463243 12.321829 -0.728107 -4.1945667 2.1149626 1.2492648 2.3804455 6.8580966 10.8663645 -0.9873823 2.0420716 2.4510357 -1.2743247 -2.8137653 -5.6627197 4.0500584 8.746358 -3.281509 -0.8555641 -4.856085 7.106072 -4.0417957 -3.1462495 3.4313445 6.8773885 -4.3849487 3.7083194 -0.36984944 0.33163226 3.9718616 -2.0420008 0.6965753 -7.0904565 0.7090613 3.19172 -3.8600008 -2.7580042 10.099973 -1.814628 0.7839948 -1.9970315 5.032201 2.5814598 -3.2904537 -4.3525467 5.3871555 -3.227216 -2.6821601 2.7550745 -2.1200163 -4.9533854 13.261394 5.804296 9.211249 -4.024552 -3.1446505 2.549815 7.802357 1.0613106 -5.616235 4.257073 -6.532441 14.369584 -7.071076 -1.2413061 -5.1990404 -2.564435 2.4024236 -2.5741928 7.5071125 -3.2650807 -1.4685149 -4.44198 -2.067936 -0.18633929 -10.901285 -8.61398 -2.3452582 10.2442665 2.9721098 -1.923917 -8.024426 -5.3993535 7.4975724 -2.9810464 -1.8735971 0.93539596 -1.6229823 11.277304 -7.2495966 3.4900744 -0.21945992 6.538003 7.8991103 0.21281344 1.9098272 -7.886004 -2.1112006 10.443469 -12.379982 12.1203375 2.8640602 -0.10118289 7.8399243 5.892996 2.754019 -14.895729 8.485264 14.141528 3.4456363 3.5031278 -1.4827294 5.3088694 11.469517 -1.5769286 -0.78765094 0.53985494 6.81492 4.9328685 -3.067842 -6.392988 9.590772 -6.56777 3.9364054 1.9239204 0.8184123 -12.190026 1.7817013 -0.89189154 -3.8777702 6.992556 2.4229252 4.7499976 -9.853741 -5.3263974 -0.09042712 -10.2028885 -3.5062401 -3.14818 -7.3240047 13.373941 6.5992007 -4.108393 -2.9334836 -3.591958 -0.81314415 4.949687 -1.4663929 0.055584624 -3.161005 -2.7147288 4.23826 -2.8576472 3.1249685 4.547076 -0.38845965 -5.626377 0.29622042 6.6855016 -4.307873 -3.6760368 1.9948142 -2.297674 0.4779021 10.8987 3.1244853 3.5315192 -4.0738754 -2.6108131 0.70383316 4.8653784 -3.1974764 0.89450604 3.0186841 7.6838365 -5.2160525 5.240526 8.097983 3.9027853 7.110971 2.2772655 -0.6501275 2.6681767 9.269596 2.1063378 2.8956263 -0.59246475 -1.0987232 7.839152 3.2754982 0.5418781 -2.2444167 -2.8196633 0.89797884 7.0996065 -12.127464 -4.073225 -4.2802477 -5.3760405 -4.330302 -0.041796908 -4.493116 1.7300754 -0.2677603 -3.103277 1.643212 6.1123657 -0.40654916 -0.08480998 2.7111125 0.7993852 3.166292 1.2438204 -4.501755 -1.8492429 -8.129813 -8.610557 2.0064914 -4.811478 -2.9034963 5.365467 1.850473 -4.3256993 -2.6586695 4.7414613 3.3654583 4.9303527 1.6354339 -1.8703415 6.761683 5.000322 -8.896485 -0.029023848 -4.9196754 -9.035368 2.2350662 -8.678399 2.8004966 -9.782184 -4.148123 -2.5617988 -2.5978284 6.5205646 6.23733 0.7400627 -1.192758 -1.0521042 7.5930095 11.280644 -7.507303 0.103361115 -0.22066587 -4.160388 -5.8322983 -9.205341 -9.421187 -5.648894 6.8067265 2.2817159 -10.349665 -5.18772 -4.4833612 7.7346187 0.5586361 0.9669313 -1.82128 11.099454 -0.7238441 -0.75519615 -9.406081 1.4823138 -2.370131 -2.2188668 6.71964	Marineosin A is a macrocycle isolated from a marine sediment-derived actinomycete, Streptomyces sp. It exhibits cytotoxicity against colon tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is an azaspiro compound, an oxaspiro compound, an ether, a member of pyrroles and a macrocycle.
2576	2.363616 3.5389128 1.1981846 -4.1941605 -2.5976033 -2.3497634 -1.4318709 1.9395636 -1.5725542 3.1921508 5.654929 -3.4714856 2.1240902 -0.7653081 -1.1772293 -3.4018636 3.9254687 -0.6165186 -7.7356987 2.0476217 -4.1869583 -2.6570654 0.056735426 -5.083826 -4.496839 -1.6000237 1.8611212 5.6368904 -4.0657945 -3.8146775 1.3417879 -1.9912817 -0.27390543 5.7044272 4.1590323 2.644647 0.78975797 2.6547103 0.027040765 3.8521585 -1.8155046 0.9833616 -2.3107893 -4.4566236 -4.031152 -1.7225491 2.027201 0.52253926 -0.7984134 3.581908 5.242164 1.2709687 2.117659 2.4958913 3.8331385 1.4192668 2.2537308 -0.83674264 -1.4415797 -2.9358141 1.0338871 -4.5775304 2.9175324 6.2099023 -0.6072922 2.087817 4.086762 1.2072346 2.5230699 2.0690951 -1.0019332 3.6341677 -8.302609 1.6779854 -2.3780317 0.14318894 -5.5021 2.841598 2.669251 4.4061294 -4.124038 -0.21763429 -1.8745781 5.0907707 2.9384866 -1.8684752 1.5771222 3.1689305 7.8260026 -1.7978127 -1.2376213 0.09973149 0.062126786 3.799551 -0.65434384 1.8538445 4.3906507 1.0165856 2.198859 3.1643922 3.9153712 1.093786 -0.57375145 -0.30386543 -2.3593187 -1.4334489 -1.5162944 -0.014226034 -0.6282977 6.790387 -3.2903209 -2.6876194 -5.9376297 0.11140627 0.075095356 0.97630054 0.09833019 2.5067868 1.1598157 2.8351853 2.2132323 -1.2839943 -1.970943 -0.9755797 0.6592298 -6.885853 6.575531 5.907373 1.8795414 5.2464547 6.2272277 -2.8079531 -5.052933 5.9554453 3.0667405 0.7831174 -0.71269107 3.3200884 8.279486 1.9315125 -3.8450124 -2.2534432 -1.1077632 3.2027075 7.025227 -10.519318 -2.8276465 5.165586 -5.3978596 0.9959351 1.1515517 -0.5639571 -4.6035256 3.791581 -1.8521888 0.57202435 2.576417 5.1660285 6.5761957 -3.128871 -5.408695 0.2901764 -4.304375 -4.2829585 1.463304 -1.6733212 7.759539 5.9498367 -5.5239553 -0.16826434 2.1475458 7.0607343 0.79996395 1.4574492 -0.35197312 -3.0984735 8.093469 6.275956 -5.6785507 -5.099745 2.8237422 -1.1381016 -2.2049088 1.592191 2.7297952 1.1904435 -2.2053905 2.8909252 0.7003221 2.9615536 2.682693 5.5770884 1.6194698 -2.1810205 1.7467048 0.12193228 2.7809224 1.3176186 2.1225462 1.9915414 -3.0093985 -2.0535455 0.7127626 4.5560236 -2.727756 -0.6164494 0.96225417 1.3060993 1.3035302 2.8603635 0.38474262 -0.29035065 0.8735794 -1.2580452 1.165756 4.7919464 -3.2328205 0.99817425 4.6853566 3.4867735 0.64279735 0.029242292 -3.7985456 1.5715196 -8.584269 0.12973498 -1.2220314 1.0839509 -2.3318746 2.085309 1.7055649 4.545377 -2.7153127 -4.1006618 1.8890686 2.9819946 5.1154094 -0.029688792 -1.1796858 -1.0771184 1.7766128 2.5767078 2.1959968 -1.9453253 1.5411305 -0.35942858 1.4028664 -0.011893291 -2.4133692 0.79051137 3.1806097 2.7090633 2.0408325 0.41750327 -1.8233978 0.1256387 2.523352 -2.8003514 0.55132735 -0.14405793 1.048685 -1.5052752 -3.2856412 -3.1616075 3.266515 0.3715318 0.36155242 1.394599 3.3104687 -1.7571992 -0.8507541 -2.158501 2.8646965 2.1893678 4.7479944 -0.33391538 -1.7927687 0.48934704 0.80911684 0.36384773 -3.8933368 -0.3761943 -4.452757 1.5854838 5.741396 0.70668024 -0.12803072 -1.5353652 3.0164847 0.80265653 6.9411674 0.586905 6.360796 -3.899309 1.0326443 -7.236637 -0.25505865 3.2407503 0.8894106 2.6332908	Carisoprodol is a carbamate ester that is the mono-N-isopropyl derivative of meprobamate (which is a significant metabolite). Carisoprodol interrupts neuronal communication within the reticular formation and spinal cord, resulting in sedation and alteration in pain perception. It is used as a muscle relaxant in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. It has a role as a muscle relaxant.
122228	-0.39215112 5.099684 -1.3045094 -3.9099257 -0.032926273 -4.330799 -3.4939218 4.855849 -3.9141405 2.5794697 4.296713 -7.9925714 0.3205347 4.373259 -1.0071079 -3.4975445 1.6471242 1.7263606 -8.602268 3.6210248 -4.455828 -3.5228763 -3.5572925 -6.8483973 -2.3036697 2.014483 1.0181117 4.9274216 -4.189275 -4.696533 0.14135398 -1.7647237 1.9017212 3.6551135 3.582223 5.490438 0.6212232 4.1600494 -1.072885 4.0870786 -2.3780396 -2.4826417 0.5783168 -1.1900151 -5.3613944 2.2170258 2.6183026 -0.24172744 -1.2373285 2.562281 4.499188 0.9703277 1.6985389 2.3858361 -0.016544119 -1.6087565 -1.0542572 -2.7982213 -1.6027162 -1.9239736 -1.8466065 -4.078812 2.2626383 5.438118 -1.6581571 3.086514 0.7615256 0.942518 -0.15499122 0.022564828 2.2575061 1.1990956 -1.9834365 1.0147626 -2.768751 -0.56726575 -1.8563602 4.726944 2.7526374 4.815914 -3.4318972 -3.546454 1.334187 2.5026412 0.6232304 -1.900348 1.736515 1.7563524 6.2581887 -2.3117728 -1.2152045 -0.0017877407 1.5409056 0.216755 -0.4599437 1.6403944 0.11150379 -0.61346245 -2.4213781 2.542928 1.6445657 0.499352 -4.672441 -2.2914407 -1.7698631 0.6027742 0.65044975 1.1267267 1.0139241 1.9949998 -2.428372 -1.1192706 -4.6847076 -2.5472648 2.7958996 -2.8287702 1.2759923 2.9879844 2.5883043 6.221273 2.4206302 1.4906034 -5.649658 0.016916659 1.7379453 -5.3384924 5.509852 6.1298 -0.19552611 0.67750835 6.4748883 -0.06518531 -4.6325736 1.9419506 6.040229 0.6375164 0.53843623 -0.6983622 8.25829 1.6536177 -2.0765805 1.1967919 1.6225373 4.08728 8.111049 -7.351653 -3.6121972 5.875531 -4.5720825 1.1934568 5.160535 -2.137316 -6.806289 0.92620647 -1.0456673 1.3810225 5.4139986 4.1944294 4.8437243 -1.7388294 -4.556372 1.907218 -3.4159443 -4.048299 3.6399462 -3.4879553 7.8366084 3.4372687 -1.6695472 0.47278178 0.36182737 2.6370785 3.1423798 -1.6505369 -0.6635252 -1.5399857 7.262344 2.6595461 -6.0788865 -5.383084 4.0619617 -2.1389246 -5.227932 -0.53235126 4.0084105 1.0964217 -1.7943046 0.49320602 1.8000859 1.6799073 5.5184445 3.9270008 0.36037168 -1.7463132 -2.478861 1.5826297 -0.44416666 0.7628826 1.3685746 -0.3594 -2.4783738 -3.6299367 0.6449268 1.8766266 1.1453183 -0.088018805 1.9208435 -0.6759612 4.775896 2.2903044 0.56325626 2.9971943 2.2821352 -1.1262113 1.9084251 -1.0368446 -2.54143 0.87078667 2.9101238 -2.2562544 -0.93204623 -0.5722937 -4.953386 1.5771255 -7.9019856 0.86017805 -0.875085 -0.61906314 -2.5399559 1.2484864 -0.37273735 3.725434 -1.8242517 -1.9436861 0.18383047 -0.9885856 2.1664 -0.015839376 -0.5510902 -0.4223203 -0.36335802 -4.177911 -1.4226109 -0.7595398 2.5125837 -1.1232672 0.6805006 0.17211339 -3.3458264 3.4963484 4.458986 2.6085799 1.7950264 1.619812 -2.2672193 -2.042467 4.210138 -5.724718 -0.93578887 -2.307897 -0.15673259 -4.7890897 -1.936713 -0.45464206 -0.7444485 0.65083456 2.9149027 0.100312635 3.4863255 0.17803347 -1.5428753 -0.8874077 0.71476245 3.6051245 5.751665 1.3402911 0.14486392 0.6321962 0.28982487 -1.67125 -6.4194155 -2.390406 -2.633161 1.1881001 5.2968802 -1.8515774 1.2233056 0.35352436 3.8834987 1.8539138 3.8826127 0.21262574 5.680763 -1.6055259 0.8345101 -3.9687095 1.4435333 0.5851588 3.1389441 3.008993	1-(L-norleucin-6-yl)pyrraline is an N-substituted pyrraline formed via Maillard reaction of L-lysine with glucose. It is a L-lysine derivative, a non-proteinogenic L-alpha-amino acid and a N-substituted pyrraline.
102242109	0.48898652 10.318524 -4.242505 -1.1717402 -5.6235194 -7.9714136 -7.8089123 1.6914154 1.9503417 6.52804 2.4475143 -5.0781827 0.7246442 10.722756 0.68289506 -1.0417268 8.0573 -0.67494607 -13.211223 5.265866 -2.0866165 -8.732025 -6.7744927 -4.856824 -6.1687007 -0.56740427 2.2573206 10.771021 -0.63359874 -4.1800966 -0.028962731 -3.032535 1.2763753 5.9961987 6.731245 2.3756468 0.6319417 3.4343045 -0.66164076 1.0244961 -3.608478 3.0475898 4.819881 -2.9701974 -2.0473197 -6.7586966 1.6820573 -2.459991 -1.2695161 5.209251 9.625508 -1.8708901 3.3089905 3.4212165 3.5101602 2.4803216 -0.8825299 -1.1693218 -0.498933 0.26107588 0.5061705 -3.54903 -5.401523 6.1466017 -2.2737813 2.3654606 4.1504197 6.543556 1.8367035 0.5504191 3.5404663 3.4715803 -4.621952 0.13138941 1.0730584 -3.7780275 -7.9465704 9.63797 5.628869 6.3293896 -4.542836 -4.0994544 2.7820594 4.1125565 1.9119569 -3.7810004 2.2600951 -1.183174 9.634609 -5.292839 -1.3739297 0.49249226 0.45536512 3.092717 -5.2091646 0.5478086 4.620882 -1.0467364 -2.0919492 -2.6290793 3.5341349 -6.6307297 -10.286837 -2.3948867 4.354322 1.2174067 -0.97717714 -2.2881315 -1.4189547 1.854956 -2.148823 -0.38062027 -2.0696654 -3.103646 5.4484687 -4.2942796 -1.9545105 -0.48135218 6.090854 4.387478 1.5024344 -0.14772037 -4.7386913 -5.8106194 3.3219252 -7.5753393 9.227318 3.1581812 -3.3254461 5.560055 4.732049 2.2729867 -8.494614 2.7815144 13.320684 3.6475017 2.6598783 2.595839 8.4049425 9.125728 -1.9379002 -1.5499076 -2.9393473 5.32105 7.755934 -6.686642 -3.8617096 5.002183 -6.1184273 0.024845302 3.198343 -1.6570083 -12.526474 2.9400027 2.2148342 -1.0127883 10.321595 5.167485 3.042079 -6.347104 -8.090658 4.9424667 -2.6260529 -4.2076902 -1.4611564 -3.3901632 13.172923 4.6205134 -6.85821 -2.714785 -1.0089389 2.7767177 5.7744784 -0.20734234 -1.4542387 -2.4686327 5.289159 6.2060018 0.20523168 4.4405694 0.6592483 0.4030271 -9.940832 -2.883996 1.0842547 -3.0483735 -5.9011674 2.1905098 3.6682193 -0.23969331 4.7018733 5.398692 3.7054734 -0.83264023 -3.0556521 1.7101932 6.4905124 -1.3103007 2.0916727 2.5468931 -2.44767 -6.9942007 1.3888626 8.05812 0.7610247 0.3868182 2.3921287 -4.3842406 5.7074986 3.8990662 3.0146248 3.7950082 2.20266 -3.6997676 1.4456952 2.4483871 -1.948231 -2.0661194 3.4618182 -0.8117823 1.1200378 -3.648454 -2.933329 6.031216 -7.636723 -3.6912174 1.0849625 -0.4930961 -0.9652213 -1.8001723 4.1437683 3.8592691 4.210126 -3.229092 0.7163834 1.5910726 3.4657745 -1.8398232 -2.4445803 -5.1605034 -3.5517929 -4.378117 -6.716972 -0.43370825 1.7444146 -5.3701243 1.8944 0.13290827 -2.559963 -4.5833097 5.917298 4.582676 -4.1031814 2.3812 1.1369504 1.6801343 5.6378336 -5.50123 -0.1874102 0.0067060143 -3.2521143 -4.9002914 -2.2346754 -2.0848374 -6.465813 -0.23443648 3.3622973 0.11369975 1.0626006 0.93065166 -1.5111308 1.0709064 0.71279687 6.935247 4.7966266 -0.19196029 0.6462972 0.950048 0.7809665 -2.2515526 -11.456736 -2.1040487 -1.3924077 2.2789383 3.0097482 -5.1448607 -4.7242293 -0.56854814 6.118252 1.891568 0.7662729 -0.41521764 10.025961 1.2930355 1.0933585 -8.829981 6.6831293 -3.3907385 0.43594903 7.482523	Lactucin 15-oxalate is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of lactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid, a sesquiterpene lactone and a secondary alcohol. It derives from an oxalic acid and a lactucin.
91828208	6.2311783 8.960841 3.2043853 -10.961515 -0.31398106 -7.458876 -7.812524 5.609372 -14.491984 10.004507 16.726494 -11.530525 5.882602 -1.8322003 -0.19414023 -6.761755 3.1211638 11.167495 -15.85295 0.4148058 -4.194598 -2.8962653 1.0871782 -19.158133 -6.152861 12.2441435 2.3705044 17.179684 -8.84735 -8.842271 0.196716 -9.960778 -4.20377 7.608554 17.964682 11.292242 -4.2641816 20.230425 -2.2300224 11.987038 0.9376195 -18.374529 -2.197194 -2.309752 -15.122287 3.3687968 -2.6088758 3.6464636 -3.9921072 7.8390107 13.773911 8.922874 12.368114 10.703394 5.7316546 -12.001975 -0.27612895 -0.8643179 1.5654728 -6.0188384 -0.8439551 -17.292488 -1.7974408 20.998201 9.056217 1.4339815 0.4701291 -1.720012 7.370945 -13.207608 4.3340635 -5.041218 -6.6510634 5.7464476 -3.0507627 4.3294387 -2.3719501 12.189888 5.165805 2.7294686 -8.821589 -0.7965985 3.5740252 16.000683 3.5541112 -0.5393625 0.30300453 2.0464134 17.822624 -13.055315 4.189855 9.335878 12.924299 -4.8032856 -2.3260183 -2.6504464 -0.1103254 0.7172703 6.0892334 10.686939 8.20101 5.0449123 -8.751875 -1.3411907 -15.660948 10.753953 1.5716076 2.0474882 8.796155 13.763683 -7.9074054 7.2963057 -17.007956 -6.1116505 -0.21832456 1.7989168 -8.494902 9.834859 11.501875 16.364681 23.92591 2.9937844 -0.77552027 0.42768037 11.956026 -29.633911 12.853909 20.801798 -3.7049272 14.870839 18.532907 -15.02075 -6.2006783 4.489187 12.134844 -6.616488 8.268879 1.5939035 20.188843 2.9516854 -7.9724016 1.5369272 4.122864 8.092497 16.063889 -25.604609 -7.6670814 18.048685 -13.228867 -0.4435187 1.144935 -2.2570193 -14.183704 3.6530495 -7.1182857 4.7720385 3.4507523 15.473048 24.142145 -2.7952754 -17.57131 8.256634 -5.0985785 -10.603095 15.75924 2.353207 4.1218376 17.85164 -6.0882273 11.734725 2.803437 12.403523 -2.27504 4.4873395 -1.3794761 2.0066872 20.454012 5.067253 -15.993904 -14.766882 1.803981 4.540017 -6.7629213 0.71762955 12.7394 5.451827 -5.6189146 -1.3359172 8.623689 14.468814 3.326973 20.105106 -2.28558 -1.861463 1.1890517 7.507452 6.3012753 9.844908 10.496707 3.903161 -6.0647516 1.3759892 4.897044 1.8482664 5.0704737 -12.343942 1.6263626 -4.81136 2.6906273 -2.8185842 -8.395491 2.1061337 11.996801 -17.241322 4.8792405 -6.4934225 -4.1772966 -9.359798 11.9347725 -7.3316627 -6.766497 14.459842 -10.308274 6.5994773 -30.100939 7.177148 -11.374115 -3.145374 -10.221777 11.234917 4.5874515 2.7997398 -5.4498224 -8.395573 3.3773382 0.6693119 19.048065 -2.9842458 -10.524457 -4.3222127 -3.0975158 -4.562578 4.1154685 -4.2665625 1.7444544 8.299882 0.20857999 -0.75804174 -7.244457 19.14613 13.492574 0.23236693 -2.4625635 3.866291 5.535802 -7.848719 14.373907 -8.7648535 -14.846712 -9.991412 6.232255 -8.7997 -4.010507 -7.482793 6.227201 2.1005685 6.990577 -10.424291 14.562778 -4.4834867 -10.447906 -4.8281355 1.5269663 5.212141 -3.5354562 21.323292 -3.1707206 -1.041691 13.280118 -9.207546 -11.45213 5.321063 -7.1266127 -1.1174295 13.478267 12.101432 3.2393293 -5.7065096 11.060932 12.428077 11.127359 4.3278465 8.375504 -0.13356796 7.371513 -5.4503136 7.731835 0.68218434 4.0988727 5.2387815	(18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid.
5460863	0.32438558 1.6955416 -0.7604048 -2.910618 -0.5397088 -4.536091 -1.0319092 2.560122 -1.588227 1.5537676 1.5547159 -4.573914 -0.23475954 -2.404113 -2.65479 -3.468872 -1.3249779 -0.99918437 -3.9113688 1.1198255 -3.3949175 -3.1822166 -2.4458282 -2.9110665 -0.7094193 2.2230144 1.0410775 1.1380002 -1.6066093 -3.921618 -0.9191996 -2.5616548 0.8542856 2.9446495 2.0549252 0.6261223 -1.9119087 2.228067 1.0366312 4.749437 -2.0329578 -0.66250294 -0.40770984 -0.7533026 -4.497838 0.9011278 -1.3898953 1.4394883 -2.2842548 1.8816321 2.2405086 0.42675507 0.52428275 2.196506 1.519133 0.09347343 1.4628102 -1.4535239 -1.2050704 -1.353281 -0.069328375 -1.5756637 2.1293972 1.552098 -2.3519166 2.2920468 2.2359138 1.3614165 -0.09969601 0.65305924 1.7003417 2.6838574 -3.8634212 -0.9971503 -2.582693 -0.7741729 -1.2322829 -0.20330757 0.03373912 3.39478 -2.7040756 -2.9390473 -2.1954224 1.8399707 2.2243166 -1.0857081 0.2127732 2.9630485 0.6228794 0.7653529 -1.4838227 1.3537717 -1.2701765 1.519789 -1.7576448 0.744248 0.7314707 -1.146463 -1.6821467 0.49624807 2.148983 0.5729578 -1.8653349 -1.5964848 -1.4225634 -1.1381974 0.65452117 -0.80265313 -0.27509886 1.1960735 -1.0657088 -0.86404616 -2.5947235 0.565631 1.9047426 -0.6110892 2.9536443 0.43080264 1.7859154 2.3897512 1.7450694 -0.8400815 -2.7628024 -0.30908418 -0.23164706 -2.093838 3.3933911 3.9230826 0.47516274 -0.3074017 4.633722 -0.3948938 -1.9563936 2.143416 2.4266994 -0.21005084 -0.30314112 0.4926566 5.6652603 -0.37086374 -0.1847716 -0.8834973 0.7212534 3.0115128 4.1380005 -3.4380882 -1.2122504 3.0490434 -2.1051228 0.6061231 0.9241072 0.5653835 -2.91196 -0.44020462 0.16846499 0.5045692 3.913011 2.1438804 2.5784202 -0.8498203 -3.985295 0.44033992 -0.41480553 -3.2884698 1.12407 -3.9431648 4.1117387 1.9616343 -2.2184873 0.66207385 -1.0266856 2.0350597 0.83982 0.20952304 0.59765774 -1.8506199 4.4132338 2.7142966 -2.2025738 -5.4188304 3.0043366 -0.7321941 -2.851398 0.10760178 2.3299732 0.8822659 -2.011359 0.09042996 2.2363603 2.523742 4.237172 4.065892 0.6487949 -1.6392727 -3.3339033 1.26124 1.3717022 2.034148 0.7761375 -1.2122355 -3.880265 -1.3389019 0.84372383 1.9725113 -0.11542054 -1.2675797 2.0216222 1.3155285 2.095659 2.0697987 -0.058315545 0.51195824 -0.36571923 -0.6617581 2.039245 0.5112355 -2.6968575 -0.73902684 2.0290065 0.75802904 -0.020343088 0.99459475 -2.7879567 1.7124616 -5.6000032 0.3409509 -1.5352669 -0.85682815 -3.8515944 2.1613278 -0.43781793 2.069074 -3.4529858 -1.9664127 1.494787 1.5912299 3.8749926 -1.4346286 0.6851 -0.60430014 1.7674123 0.7838897 -0.8949563 -0.2421316 0.33590972 -2.4039223 0.18400806 0.86247647 -1.044738 0.9209064 3.3610446 0.70750237 -1.8946553 2.2853994 -0.7886719 2.0194163 3.1450531 -3.192803 0.854643 -1.4614086 0.731877 -3.133912 0.58327 0.054830037 1.8751236 1.1113892 1.459405 1.6907974 3.189102 -1.574256 -2.667751 0.8856798 3.1491768 2.5127466 2.2493036 0.24373193 0.74193394 -0.40026388 -1.1825672 -1.4084846 -2.206379 -1.2684907 -0.8322611 -1.1744565 2.8316703 -1.2189666 0.5865314 0.17780565 1.544502 -1.4369334 5.5492134 -0.22908959 1.7711341 -1.3060863 -0.5364953 -3.5080256 1.05335 1.0066447 2.3404183 2.3496146	Glutaminate is an alpha-amino-acid anion that is the conjugate base of glutamine, arising from deprotonation of the carboxy group. It is a conjugate base of a glutamine.
5817	-1.8510883 2.8689837 -2.9662516 -1.6216786 0.77907765 -3.689663 -4.312996 1.1632382 -0.6901515 -1.3045104 2.9374971 -3.189221 -0.8662398 1.8807465 1.416475 0.7296286 1.5640111 -0.09264852 -6.2465186 3.2790508 -3.3969796 -2.844594 1.2183638 -3.700548 0.89530116 -0.11055334 -1.2338297 3.2941883 -0.030895099 -2.8195534 -1.5127113 -2.3712473 4.491933 4.0671744 -0.61114275 4.70257 1.7604724 0.9674292 0.91191685 0.3166801 -2.6861362 0.37760404 0.85676765 -3.9695673 -0.92514056 -1.3301911 4.1095743 -3.4138885 -1.3993843 2.3774958 3.1650069 0.583091 3.8016288 2.3617918 1.4594793 1.7866013 -3.3916354 -2.3510716 -2.7357914 -0.44254315 0.61409736 0.031218827 0.5484665 2.174468 -2.101798 1.7711991 1.2288969 2.4803092 -1.1383708 2.1234949 1.7901961 3.2219164 -0.34321862 -1.2044194 -1.6472212 -1.2850094 -1.2407178 2.261875 4.9752126 4.0470634 1.5171378 -2.7580113 -0.0081034005 -0.8222621 -0.32735014 -1.2680135 -1.0223371 0.87146604 3.7974954 0.19420753 -0.47532102 -2.8117576 0.3491963 2.5183613 0.32375297 1.612582 -0.9972373 0.52270645 -4.6405416 -0.02045466 0.8489182 -1.7069535 -4.096131 -1.7039315 1.6504105 0.14962922 -0.7357065 -0.8844501 0.21095762 0.89987105 -0.43721426 -3.1071181 -1.7969148 -2.2541206 2.1303635 -1.9432838 2.544262 2.1635191 -0.8526931 2.39305 1.2348816 -3.1918232 -2.5970201 -1.3961983 2.441555 -0.9785893 2.5431337 1.7836739 -0.30035704 0.4364218 1.7253321 0.19425417 -5.233701 3.241515 3.7388372 2.4750156 -0.8465069 -1.7568631 2.717169 2.4826994 0.05172716 -0.5326458 -0.43631923 -0.08901209 3.8815243 -5.839662 -2.0525556 2.361371 -3.8377733 0.48646066 3.4444666 -2.2690787 -4.318841 0.5933127 1.4161236 0.026454642 4.608357 -0.76657724 -1.4058706 -3.1592789 -0.22227818 -1.2187172 -2.3184628 -1.2054142 1.7445067 -3.4669328 6.8911414 2.234596 -3.413521 -1.48515 -0.9481898 -0.4249168 4.5578384 -1.4284171 1.7173187 -2.1170506 2.4604568 -1.2601137 -2.1942248 0.15238181 3.141897 0.21515551 -3.334567 -1.3211938 2.9070961 1.0305454 -4.393935 1.7724773 -0.7239183 -0.25541788 5.239594 -0.16326506 -0.015061885 -0.60373986 -3.639043 -1.7487648 2.6380842 -1.8885957 -1.130284 -1.7244537 0.41103747 -4.833496 1.5806727 1.7236103 -0.016464505 0.8085259 0.029354155 -1.2562265 3.0238228 0.5543927 -2.9107194 4.5711336 2.2455244 0.12188687 3.6556935 -0.07175887 -2.3486245 -0.5155188 -0.74854 -0.7960819 2.6056013 -3.8698454 -4.387953 -0.68079877 -2.1374326 0.066103466 2.0875123 -3.4096904 1.4770489 -1.9535849 2.929072 5.2273035 0.9765956 -0.59437513 -1.1599811 0.6672645 0.20931306 0.58631545 -1.5574017 1.9819642 -0.35321277 -3.5397115 -1.1902702 2.6993153 -2.1934733 -2.2321537 3.7604592 1.2350826 -3.656327 -0.28946343 1.8342391 2.9017084 1.6116383 -1.542591 -3.246338 -1.1922011 3.0797203 -0.5915333 1.4603984 -3.4761822 -0.45437047 -0.6317885 -1.9685394 2.2941957 -4.2417517 -1.4387707 -0.5898314 0.28969598 0.75260776 1.38945 1.3645171 -1.9139507 1.2368243 5.2160263 5.7702265 -3.5010567 0.6730733 3.277581 -2.148011 0.2703466 -5.276384 -2.6918058 -1.1598598 3.0443964 0.8324777 -0.17899698 2.2436876 -0.7784377 1.3594819 -1.5924125 1.6998674 1.6219501 1.7574204 -3.2382658 2.4851701 -0.86516786 1.657553 1.8559169 0.7781125 2.3491008	3,4-dichlorobenzoic acid is a chlorobenzoic acid carrying chloro substituents at positions 3 and 4. It is a conjugate acid of a 3,4-dichlorobenzoate.
46906069	-3.7044299 18.889305 3.2929506 -39.76075 -4.7899995 -37.735203 -2.984445 14.978918 -18.51792 3.5988994 18.493113 -28.616343 3.3810246 -16.934452 -5.9069376 -22.235859 -1.2060072 -5.2053947 -29.517868 18.218006 -33.039665 -25.53074 -10.867829 -32.324547 -15.02031 9.931139 24.64931 18.490318 -16.925398 -31.941229 -0.7610735 -19.851389 1.0566715 32.00084 11.555934 25.024641 -2.2594204 22.491035 1.3635654 42.256554 -12.975456 -1.0125997 -6.9555573 -6.7551966 -42.10808 -3.9422352 3.2541945 10.468856 -13.190587 29.57035 27.703117 13.91264 5.4982834 23.746994 24.349585 -2.8292022 20.576488 7.3531322 -2.7436304 -9.947055 0.9908892 -18.441526 29.234398 18.520073 -23.30995 18.404299 24.03118 10.902165 3.7617521 3.9630337 2.57942 26.820185 -33.1101 1.447976 -16.989473 -2.8476973 -22.025774 -3.8078635 6.5992117 28.230652 -34.00078 -22.56452 -14.404041 25.747698 22.949514 -17.9274 -0.40921375 20.766064 27.54276 0.95657045 -4.154251 2.0681617 -3.919125 23.903568 -2.5613365 8.51743 5.016388 -2.4878345 -19.898937 8.855505 10.50753 7.012726 -20.523964 -20.689363 -1.0865076 -13.487972 -18.620754 -2.2322676 -4.174622 30.918425 -27.690899 -21.610199 -29.642141 6.7575126 6.7254925 -10.063986 9.022336 26.572664 6.112721 26.54682 14.927607 -4.0087514 -18.716864 -5.0208097 21.802368 -33.45468 43.199825 43.9972 -4.2596908 13.694928 44.528465 3.5835288 -30.543835 30.957932 26.662373 -9.620546 -12.839128 -5.8641186 55.694347 -1.2202624 -6.8693094 -15.041325 6.2363596 27.92963 37.387913 -50.031593 -6.625699 19.061586 -27.291569 -1.6146575 10.153457 -6.687338 -23.970713 14.323478 -2.9843528 -4.603064 30.481447 16.19193 34.050404 -18.357347 -44.524242 0.9080918 -16.493923 -28.642033 11.772006 -28.252134 48.156967 17.968266 -26.56024 3.5482347 -10.179899 24.494093 11.3453865 8.67189 -3.5112827 -18.16208 50.69681 43.445328 -46.640682 -53.111176 28.928236 -7.82416 -22.404026 23.011162 25.859093 15.548896 -16.48714 10.849329 14.685969 27.175829 33.486454 28.735231 8.912732 -20.993364 -10.3099375 0.3010103 20.990953 16.369795 7.946301 -7.561198 -21.98847 -16.865515 9.695062 26.652802 -8.438206 -12.685252 24.378334 17.525005 20.920235 20.269196 7.5422125 3.989971 6.9223495 -9.293309 16.061272 15.028933 -36.335773 -3.6971958 18.133406 3.579647 3.6363704 15.35531 -24.484798 14.168317 -39.82327 6.7087197 -5.7135525 16.296926 -28.897074 19.77236 2.242649 9.475231 -35.392864 -17.174526 14.232069 12.733343 20.683273 -1.0405816 -9.086472 6.043144 15.718585 6.8889275 -3.3314989 -5.9440317 11.290503 -19.227203 -0.81611955 -5.1795535 -24.145405 10.417882 35.373222 13.562302 -3.2053945 14.865983 -16.236916 -1.3378922 35.604855 -7.8134913 9.075631 -8.198933 8.868382 -28.174171 -9.289891 2.5337524 3.6551397 5.9056616 11.262616 16.136946 28.882238 -19.11762 -7.7583017 -0.5634153 15.324165 21.89135 32.47026 -8.625971 -7.5745234 5.0717163 -11.554178 -4.3338275 -26.748798 6.7616267 1.1430882 14.8463125 29.685942 2.2378058 3.8807597 5.838666 17.809708 -9.92362 46.898167 -7.159273 24.847355 -18.345015 -8.791591 -32.451508 5.235196 1.1045774 22.640343 15.064982	Ac-Asp-N(6)-(chloroacetyl)-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a chloroacetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
11648913	4.197802 8.494176 -6.037239 -1.7572244 -6.802497 -6.2387424 -8.289571 -0.10539284 4.312367 10.894119 7.356565 -7.287428 -3.4017534 18.645882 5.825509 -2.1040475 14.787891 -1.9693805 -16.547752 6.605736 -4.836088 -18.186375 -11.651403 1.335212 -7.609196 2.483115 -0.07734108 16.439827 1.6538074 -9.868795 3.0046382 -2.8254778 -0.8088943 8.739621 13.405246 1.4206837 -0.5464427 6.135823 -5.6998844 -3.2074654 -5.874002 5.7617526 15.759493 -6.5825405 -0.9284247 -6.708979 3.4480407 -2.6374464 -1.7308214 8.2996025 11.274329 -7.0383005 9.798532 2.0050812 3.2003872 9.084778 -3.014154 4.4513545 -1.9165418 0.1609984 9.866746 -7.0106144 -7.3675528 12.301793 -4.4050803 -2.7185678 5.785836 9.285525 0.9778764 -3.5990999 -5.484151 1.3200678 -8.987879 -1.8371148 5.660322 -5.4714932 -4.5278115 15.755954 7.509786 9.641823 -2.9137938 -1.664935 2.6474123 9.064976 2.8115485 -6.946951 4.6995764 -8.225645 14.537859 -6.922767 3.0434847 -0.90211195 -2.919867 0.060912274 -3.7687263 5.898934 1.6563791 5.717194 -6.6115937 -5.447181 0.17577298 -14.17227 -11.731588 0.8103141 12.036963 5.6675887 -4.2265716 -9.3864 -4.0456176 6.286846 -9.441383 3.3196895 2.19328 -2.4031274 11.154136 -5.796185 0.061279416 -2.0697398 8.122303 9.770355 4.3672585 1.9936128 -5.8622355 -3.357784 11.495703 -15.637597 13.325331 3.549361 -5.5766263 9.5675 5.924663 2.7629662 -12.796108 3.9346383 16.450405 6.3159466 5.281171 2.7947223 8.332905 13.772041 -4.8888054 -0.7448984 -3.2115948 4.9446588 6.002253 -6.306605 -8.443619 5.6058917 -7.432095 -2.3223472 0.08761506 -4.297394 -15.116048 5.409999 3.1689386 -4.819724 9.515964 4.1520476 4.630058 -8.02104 -6.330839 3.6250734 -6.0230165 -3.7901735 -5.7710905 -1.0085623 15.822381 6.198901 -11.662862 -6.541007 1.0109885 8.236133 5.02558 0.44292766 -4.1865077 -4.6473207 0.037397802 8.168014 -0.23001882 6.149553 -3.1044426 5.1926327 -12.022393 -4.3670893 2.4844184 -2.4179318 -10.545704 6.0282493 3.8326223 1.4892966 6.6103263 5.6298566 2.4804504 -2.8017476 3.0442348 -0.3801163 9.244466 -1.0420941 3.1519651 6.2552905 2.5079753 -5.455438 3.108137 11.615873 2.9515831 5.4942784 4.740552 -5.0913363 5.040763 5.932924 1.6870826 3.5625026 -2.5166504 -8.591353 2.6100116 2.791954 -0.23508853 -0.9860915 -1.0076348 -1.1852043 4.860194 -12.224609 -4.4898973 1.8624626 -3.2426224 -10.047579 -0.6800454 -0.3547022 3.4737484 3.349724 3.0711358 5.6674857 9.675046 -3.8085613 0.97343737 0.6501467 3.095011 0.16121998 -3.0472486 -12.93878 -7.097037 -4.4293165 -10.225169 2.9459398 -4.5120564 -3.8081179 0.8597008 3.900995 -6.6059093 -9.618022 5.3306317 4.820326 -2.8238604 4.165636 1.4858531 7.213207 7.614797 -4.820115 0.62336123 -1.0124186 -8.915595 -0.14849095 -7.4689603 0.43665442 -9.334497 -4.7678266 4.2278104 -3.1165094 5.235904 2.0306168 2.4080915 -4.336845 -4.6147585 10.8232975 9.550642 -3.0269117 1.4516281 5.622086 -0.67027545 -6.2105637 -16.402304 -5.2127585 -0.75647646 8.902415 4.536345 -9.057888 -13.726859 0.81535476 13.487942 6.1292305 1.8078859 -2.8093112 18.218565 1.8820703 -4.3689637 -16.134718 7.894587 -4.9880943 -0.34853077 11.49238	Kadlongilactone A is a hexacyclic triterpenoid isolated from the leaves and stems of Kadsura longipedunculata and has been found to exhibit cytotoxicity aganist human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a hexacyclic triterpenoid, a terpene lactone, a tertiary alcohol and a secondary alcohol.
70789024	3.2441392 6.359035 3.8576393 -12.803598 3.627883 -8.039574 -4.2350307 9.2263155 -9.456271 4.852576 8.897547 -14.251393 0.8406634 -6.016719 -3.5337977 -6.5159044 -3.6877449 7.298475 -14.150488 -0.97602654 -10.258935 -7.112896 -0.09306863 -20.815321 -2.9794378 12.71261 1.7732295 10.900305 -8.917951 -9.251901 2.6445343 -8.676815 -1.6735932 9.597509 9.904925 9.6279 -9.04197 22.034939 -4.1656733 12.169718 -4.283491 -15.171467 -0.7878487 -3.1896384 -15.444071 -0.60780656 -4.67363 6.492106 -1.1800845 12.154348 10.746841 6.1243076 9.161146 8.755154 7.948904 -10.989977 4.533062 -1.1467755 0.7906762 -5.014629 -3.0919416 -17.341194 4.550139 19.621473 9.357413 1.1511366 -0.6552552 -2.2310188 3.3631613 -2.2413256 -1.5583382 -2.9148166 -7.135292 9.08012 -4.1974607 0.42585933 -1.1640959 8.411338 1.3538108 1.8634309 -12.069469 -3.6905336 0.78009295 11.474974 4.4701333 -1.529444 6.743914 5.5080132 19.666697 -8.046455 4.3851104 9.904878 7.416867 -1.4023017 2.7092204 -0.10914686 1.6119493 0.74263424 7.5130343 12.499875 8.475726 8.187559 -8.099902 -1.5738827 -12.480258 7.057409 1.6048855 4.8342037 5.060098 14.30882 -8.305972 8.125331 -12.1089525 -2.9918294 3.2088964 -3.14311 -2.747438 7.0589585 9.535817 15.257941 17.386942 7.234151 -12.649273 -0.9771644 5.732231 -20.96034 11.023766 17.263512 2.1957011 9.104072 18.065863 -9.276999 -6.5746493 8.027489 10.829696 -4.603106 6.374823 4.1697483 22.288862 -2.3140666 -11.070326 1.6000978 1.9917414 8.6243725 18.046938 -23.480337 -8.008269 17.053345 -12.853022 2.854843 5.355105 -0.07714048 -10.583544 5.525178 -8.628584 5.096854 10.023819 16.160374 23.052063 -1.1705253 -15.496653 2.439318 -9.948135 -12.216124 11.998335 2.264093 10.61483 13.28307 -7.290602 12.046877 6.1403174 14.822823 -2.1277168 0.6434821 -4.772906 -1.3371086 22.546017 10.646443 -21.232603 -22.833126 1.855903 1.8071982 -7.7711625 4.183896 12.093259 7.273032 -2.142209 0.9487723 9.119672 15.027065 4.367803 19.595757 -5.782826 -1.2627945 -0.9286276 2.2665963 0.8645309 11.509604 8.222585 1.9456336 -9.928517 -1.8750083 5.8941803 6.2471004 2.809977 -12.773381 0.73750335 1.2721493 -0.09911675 1.5179968 -5.5852046 -1.8734407 8.221404 -13.605404 -0.12612855 0.35583723 -12.604545 -2.516825 13.232474 -6.338409 -5.3053036 9.189631 -7.5194254 7.935449 -27.965403 3.1887043 -8.032938 1.0416172 -11.50368 12.560148 -0.80629516 2.1531506 -10.100576 -6.867098 1.8566879 0.32005355 16.886992 1.9957227 -7.241887 2.6827292 -0.8663218 -5.688165 5.8508563 -4.0833483 7.3547096 5.6823263 3.8900356 -5.088663 -6.8104467 11.898221 9.942363 -1.00478 -1.6627285 4.211741 2.2295115 -6.143362 9.637216 -11.598257 -10.8083315 -6.4449964 2.7950137 -9.445439 -1.0014597 -6.425984 9.068473 -0.20098911 1.2241735 -9.85403 13.364849 -5.6984153 -7.713454 -6.465341 1.1470419 3.3326175 2.6412435 16.896734 -7.258091 -6.9120827 11.23202 -6.093535 -8.454704 -1.3420658 -3.7742977 -3.2221122 15.295582 6.022594 2.0280676 -0.08311103 11.069074 8.587041 14.218802 3.4600515 10.865606 -1.406822 4.924774 -13.5927 8.045026 -0.53349584 7.543715 8.675206	N-tetradecanoylicosasphinganine is a C20 dihydroceramide in which the ceramide N-acyl group is specified as tetradecanoyl (myristoyl). It is a C20 dihydroceramide and a Cer(d34:0).
9571009	-2.0122938 -0.84259236 -2.5948932 -1.0036527 -3.0839646 -2.1723487 0.38772172 0.3597485 -0.6733908 1.5922843 3.868179 -2.7628284 1.5563613 -1.0866281 1.9627556 -2.9115455 -0.4231912 -3.0903838 -6.2339673 3.7939465 -3.871889 -2.181399 -2.12537 -2.5230196 -3.0855026 -2.1248596 0.7217056 3.5652194 -3.3087902 -5.164602 -1.0196664 -1.3395337 -0.57760495 5.9954467 2.2097905 3.168198 -0.95897424 2.7477193 1.5740013 0.2561552 -0.26792336 2.4767773 -0.83866745 0.71439326 -2.6420767 -1.4575906 3.6278489 -2.0958512 -1.5176328 3.982541 4.157803 -0.12650758 2.4142997 2.518386 3.1818638 1.877238 -0.68053424 0.44019592 -1.5543168 -2.008094 1.9507027 -1.3870466 2.3650398 3.7320976 -4.9414515 3.1709428 2.3210707 0.53756714 0.92813903 1.3986895 0.80487156 2.1543882 -5.242052 -0.13706502 -2.9404356 -1.1213418 -5.7153172 1.5450728 2.7807715 5.9516587 -2.070402 -1.081504 -1.423648 5.1992064 0.9153545 -3.0552666 -1.1026089 0.39230382 4.3972073 0.5502038 -2.7244787 -0.22091177 -1.4554796 4.193908 -0.12217896 1.7193718 4.754148 -2.586287 -0.23312962 0.97318083 0.23723613 -0.031819213 -2.174167 0.08452131 0.034287974 -1.2612928 -1.0430461 -2.8349109 -1.2706302 3.763118 -4.2340436 -0.4193246 -3.521615 -0.5625506 -0.79948425 0.3074342 1.5592363 2.9106297 -0.8482173 3.8471346 0.56607443 -0.3228933 -0.2802341 -2.145365 1.9943277 -3.010094 6.3861036 2.0606859 0.73940784 3.2196317 4.129629 -1.500674 -4.0792594 5.3466864 -0.3114991 -2.1245356 0.21435851 -1.0197705 5.1906576 2.1003597 -2.4698384 -0.7135967 -1.5613924 0.36523944 5.5846744 -4.6400113 -3.3510146 3.6972222 -2.383633 -0.509401 0.4261471 -1.9720491 -0.95112765 1.2618823 1.6438516 -0.59636223 1.064744 1.0429106 2.483935 -1.7848374 -3.8248243 -0.6472518 -3.868143 0.27278793 0.79127294 -2.902652 5.086112 4.4163494 -4.8072276 -0.6506773 1.3810248 2.806502 1.9050946 1.8153056 -0.50856453 -1.0724741 5.2000027 5.381432 -2.4699898 -4.192562 1.0183991 2.325914 -0.32633817 2.1370707 0.57183075 2.3374863 -3.453601 2.7491758 0.65562594 1.5245994 4.1606493 2.9975855 2.0010223 -0.78516436 1.272248 -2.0213282 3.0549614 1.0909278 1.5948089 -0.25636932 -2.0192566 -3.1137867 3.2407029 4.7629147 -0.97978544 0.39786044 0.9199722 0.60548794 1.7288156 2.969741 -1.493701 0.5125349 0.8361163 0.48082197 2.538451 3.1958072 -2.2812407 1.918681 -0.465537 1.8493727 0.104142316 -1.2702236 -2.594989 -0.27117878 -4.421049 0.5185353 1.5778961 1.3269541 -0.8712948 2.7623675 0.7767082 4.9365196 -2.454982 -1.0531716 1.3334523 1.8050752 -0.2096779 0.15184823 -2.79679 -0.37065497 2.3937328 -0.11156684 1.377503 -1.2531815 -2.110194 -0.90314656 3.4661906 -2.0575662 -3.5495467 -0.060351998 0.40287423 1.7126342 4.1843367 0.8467762 -2.433371 0.8559636 0.51350886 -1.5648563 0.70594245 -0.60512626 0.7853383 -1.2394576 -2.295145 -0.77824235 -1.0342361 -0.6839213 -0.034461282 2.4431438 2.8335996 0.80053604 -1.0241822 -2.762349 1.1843328 4.391459 3.814574 -5.0857363 0.740746 1.6998582 2.0179489 -1.2433918 -5.1933875 -1.0505936 -2.5723069 3.0489504 6.203599 -2.6358771 1.5318936 1.580145 2.6232095 1.1546024 6.267609 -2.047344 3.6107488 -3.5280046 -0.5805487 -3.711669 -1.3066046 1.9836015 2.1233928 1.2749317	Butoxycarboxim is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.
18976074	-1.202719 1.5615643 0.55299836 -2.0037577 0.76052165 -3.3055012 -3.1952088 2.5332036 -0.7417737 0.7052332 0.51666164 -2.101474 1.9510728 1.9984477 0.5366001 -1.7770797 -0.49113274 1.5731912 -3.5857642 1.5400532 -3.619383 -1.285093 -1.8953186 -3.2148633 -1.1151638 1.7853425 0.044041183 2.5922816 -2.196655 -2.6015193 -1.4082732 -1.9831396 1.5339187 1.478601 0.7467695 0.92516017 1.5818458 2.4644375 0.62256485 2.4321966 -1.6865048 -1.6969867 0.44866303 -0.3652779 -3.033694 0.14345813 1.6971798 -0.41530392 -0.840382 0.42454055 2.2678652 0.20154689 2.6459754 2.1990106 0.49156907 -1.0221908 0.67356473 -2.303903 -2.355462 -0.7825886 -0.952329 -1.7277085 0.83763605 1.5399295 -0.6791575 0.34204772 -0.45022047 -0.24087504 1.4653846 -0.9129888 0.2768322 2.6300218 -2.1747031 -1.8992032 -2.2471945 0.4030407 -2.6899168 -0.42415044 1.0825496 2.9435394 0.8317606 -1.0106891 0.90148485 1.1466866 -0.49721828 0.4136782 2.3084335 1.5101953 0.83340406 -0.06867559 -2.4229214 1.0904964 -0.42037505 -0.21851207 -1.0322566 0.55051845 -0.18122846 0.9401202 -2.1462946 -1.1105248 -0.35999668 -0.06886323 -1.8886963 -2.3255193 -0.5894543 -0.866441 1.5434179 -2.3327003 0.24893981 1.7808375 -0.31952733 -2.2784953 -2.105032 -0.5459571 2.1279385 -1.2341372 3.4836612 0.63141584 2.5318255 2.4899368 2.885304 -1.0232526 -3.4703376 -0.58175224 2.0441093 -2.9850297 3.2817824 2.5602343 2.3919647 1.090478 3.582349 -0.49357912 -2.928528 0.52762944 4.134774 1.829691 0.55527633 -2.5855422 5.6630654 3.278738 -0.53695416 0.057592675 1.2474769 3.5256786 3.6404467 -5.0293555 0.39813864 1.3596725 -3.905756 1.5693898 1.9840542 1.144805 -6.0254436 -1.6754572 -0.4897007 -0.541007 3.4796567 0.9186983 2.7388213 -2.41497 -2.312663 2.56523 -1.8623569 -2.9210007 1.6932849 -5.113855 2.2908242 1.1163355 -1.1002946 0.75738436 -1.4063711 -0.28414515 2.4437876 -0.5749488 1.1367363 -1.8683598 1.9264569 1.1916585 -0.2609568 -2.4611065 3.573227 -0.9429738 -1.4509248 -0.6118965 4.4965587 -1.7007692 -2.9652593 2.1729891 -0.23650849 1.5564585 7.3920803 3.375516 -0.74453896 -1.0323087 -3.1602004 -0.064904496 0.43621337 0.008370012 0.016200729 -2.5238307 -0.18857312 -3.361314 2.3175454 1.690251 -1.8790439 1.2972505 1.2576791 1.2861949 3.420371 3.3480473 0.41654837 2.373883 1.5605242 0.693584 3.0070882 -0.09444284 -2.3271482 0.5711789 0.3126961 -0.12040192 0.925938 -2.7654805 -3.3933399 0.22481354 -4.395867 -0.69984686 1.2628595 -1.3762022 -0.6563231 -1.9912142 -2.0205202 1.8339453 -0.86058456 -2.035003 1.6976622 1.1740602 2.3936782 0.06166254 1.4761069 1.3859835 1.9269214 -1.6215023 -2.577068 -0.9167633 2.3111694 -1.9013513 1.9172199 1.6512197 -1.1861639 0.606165 3.2461994 1.5314312 -0.19042411 0.735691 -2.20251 1.0719981 3.2260625 -4.1866765 -0.3696857 -2.2751095 0.30410522 -1.641169 -0.90079033 0.72611153 -1.5652388 0.4931181 -0.3014445 -0.33187306 2.120167 -0.019245053 -1.215976 1.2850082 2.8839142 4.1842413 3.5776832 -1.8057027 2.3142455 0.08807595 -2.4116564 -1.5990696 -0.81230295 -1.7711934 -2.1316059 0.24697521 3.191518 -2.2941604 1.0087309 -1.1163156 1.3200239 -1.8909149 4.8657284 1.5827618 1.4863341 -1.47007 -0.35412377 -1.2881292 -0.16481447 -0.06952527 2.6200907 1.3096507	Dihydrourocanate is an imidazolyl carboxylic acid anion that is the conjugate base of dihydrourocanic acid, obtained by deprotonation of the carboxy group. It derives from a propionate. It is a conjugate base of a dihydrourocanic acid.
5497181	3.5054533 6.749349 1.2155565 -6.0370345 -1.1415396 -4.663475 -5.4887586 2.293964 -9.759676 7.0186796 11.413539 -6.9674993 4.610692 0.48414165 1.0937511 -3.8898203 4.549288 6.501522 -11.084715 1.5272775 -0.9175248 -1.4903429 1.2416174 -10.640858 -4.378897 5.958064 1.610683 11.303324 -5.5325236 -6.2514358 -0.08488261 -5.536883 -2.9316812 5.125753 12.294925 7.910874 -1.282382 11.057308 -0.44578862 6.712992 1.460569 -9.893835 -1.7858795 -1.8239598 -9.455489 2.9896514 -0.6547294 2.1757827 -2.6442757 4.7170954 8.12292 5.9899936 7.6932034 6.9491453 2.5748792 -6.525429 -1.1707299 0.26172072 1.1046729 -4.5948267 0.23416787 -10.683826 -0.6757431 13.474552 3.8052156 1.2705832 1.3090413 -0.7843276 5.010998 -9.161357 3.993784 -2.465698 -4.4222164 2.4992466 -1.1570845 2.9545121 -2.4299881 8.477376 4.3622146 2.1093383 -4.6006985 0.22141556 2.6733866 11.291127 2.1459515 -0.88050336 -1.2845504 0.30292544 11.169987 -8.8804035 2.3704839 4.498725 8.705607 -2.7237666 -1.6389207 -1.360744 -0.51316 0.4768973 2.8840299 4.92857 4.2484126 1.9938599 -5.8594713 -1.2393863 -8.697288 6.704119 -0.31432706 1.2596651 5.002426 7.9662285 -4.8365226 2.8350587 -11.330838 -5.0314736 -1.4820079 1.7274232 -6.644521 7.833966 6.7034583 10.045433 14.110458 1.4316833 2.28333 0.48988307 8.534837 -18.70842 8.677232 13.416896 -4.377423 10.26682 10.845541 -8.422136 -4.4851456 2.6146758 8.251459 -4.399751 4.0620065 0.7210256 12.868731 3.804275 -4.116819 0.6795383 2.823961 4.810489 9.4498205 -16.350004 -5.015746 10.569692 -8.590263 -0.43115568 -0.54204905 -2.2340236 -10.323749 2.7639794 -3.1665528 2.3308702 1.3027266 9.37014 15.337149 -2.9444008 -11.784707 5.646676 -2.1969447 -5.711713 9.630489 1.1187512 3.09397 11.035719 -3.9846654 6.5011086 1.3550026 7.5341787 -0.5100274 3.646302 -0.6813366 2.2934966 12.906274 3.2313607 -8.793761 -6.815481 0.74934924 2.324232 -4.7121415 0.4859665 8.524077 3.3726587 -4.134613 -1.6135036 4.7916956 7.856891 2.1715555 11.760829 0.19138199 -1.9001263 2.205702 5.4445534 5.9894314 5.303325 6.6894107 2.6537962 -2.0863912 1.7385552 2.5015507 0.62089264 2.9358041 -6.3065176 1.0628101 -4.1556478 2.5651326 -1.9845653 -4.552311 2.8636436 7.6056986 -10.752695 4.659518 -4.461689 -0.69977266 -7.096995 7.361572 -4.7836723 -4.5844088 10.408568 -6.893986 4.6656284 -17.809414 5.3151402 -8.04663 -1.2930712 -5.562565 6.0295415 4.5662446 1.5675807 -2.1745694 -5.5454617 2.2469673 0.67158985 11.145195 -2.3736548 -8.041726 -5.033999 -2.7778673 -1.8356159 2.0524042 -1.7677863 0.07525515 4.385484 -0.9370172 -0.13105921 -4.913885 12.390289 9.211946 0.64936185 -1.8851806 2.193117 4.220387 -5.60571 10.154487 -4.019021 -9.358832 -6.308359 4.4110007 -5.541747 -3.9958456 -4.3293386 2.821308 1.944939 6.3141646 -5.737688 8.875345 -2.864341 -5.9162154 -2.5401018 0.54301596 3.0840318 -2.4357653 13.378133 -2.0523856 0.888354 7.9690313 -5.5562954 -7.816299 5.555623 -3.310645 0.749257 7.8153124 7.8313856 1.7822039 -4.69155 7.418207 8.043306 6.041065 1.4965945 5.5906568 -0.8675652 4.507301 -2.4724932 3.8815672 0.75356215 1.8251516 2.7943532	All-cis-docosa-7,10,13,16-tetraenoic acid is the all-cis-isomer of a C22 polyunsaturated fatty acid having four double bonds in the 7-, 10-, 13- and 16-positions. One of the most abundant fatty acids in the early human brain. It has a role as a human metabolite and an algal metabolite. It is a docosatetraenoic acid and an omega-6 fatty acid. It is a conjugate acid of an all-cis-docosa-7,10,13,16-tetraenoate.
5284198	6.6795163 5.964348 -1.4459418 -4.3051577 -5.577443 -8.368166 -4.3504333 0.32101387 1.1395589 8.745605 6.36073 -10.41778 -2.5518663 10.699681 0.9281665 1.8017514 8.386146 -4.6572595 -11.944038 6.7203054 -10.529547 -9.908788 -9.112358 -3.741749 -11.55193 4.2783055 2.9664474 17.394873 -1.280213 -7.935329 2.3141751 1.8102142 -3.3053942 8.90503 14.889205 0.6085578 -3.4226055 5.0930037 -7.8532486 1.5112104 -7.0633564 -0.22982642 9.3205805 -0.8820119 -4.4778204 -2.2292361 3.5234807 0.71354496 -1.2784629 8.717675 6.2789354 -4.1346483 6.288751 -1.6357983 4.446156 5.3851724 2.3335428 7.928339 -1.807985 -1.9368219 5.7515097 -10.328388 -0.0762841 14.243855 -4.771717 -2.8167593 4.1884713 5.825322 1.7009642 -6.3280125 -5.9864454 5.806815 -9.057613 0.20056957 3.1879256 -5.8288383 -5.1949015 10.253297 4.1099644 5.1788464 -4.9854846 -1.3897605 -1.7189721 9.688813 3.5247903 -9.886366 7.563987 -3.8069725 15.488793 -5.0981174 4.1275015 -3.1053123 -3.1706998 2.0214105 -2.9200463 7.6957574 -1.3523867 2.4722147 -4.7656755 -2.10512 2.8442345 -7.365513 -9.676963 0.06440827 7.06368 4.079333 -10.807542 -4.8354774 -6.963326 9.721622 -10.185869 0.5739073 4.386939 -0.59646356 7.846076 -7.9241486 -1.2438273 2.1775086 7.6325006 9.478328 5.0492773 4.5600367 -6.4030733 -1.2425435 6.4462137 -12.819632 12.28125 7.206453 -7.391788 7.0608845 6.2374773 1.9097545 -11.931379 3.1533642 8.946575 0.42576075 5.4353375 4.369005 11.393877 6.472106 -8.755691 1.3993758 1.2531923 5.4852552 2.7811682 -6.2898216 -7.6113954 6.937079 -6.092962 0.7088536 -3.516592 -1.9646152 -9.465509 3.7445536 5.5185995 -3.5085056 7.535917 6.294705 8.920505 -3.9197505 -9.095875 1.3359123 -7.402864 -6.015883 -12.5695715 -1.9045907 11.475907 3.4349039 -6.0028386 -2.4683316 -2.0962458 7.3343477 1.1344905 2.2991428 -4.557425 -4.0812597 3.0425482 12.709222 -5.258606 -1.821536 -3.3218098 6.152226 -7.50912 1.907682 6.293596 0.77418673 0.2947493 -2.0201204 4.5883512 5.9772134 8.191842 9.53259 4.5324354 -8.640779 4.0267916 3.6932268 6.3572545 2.2607176 3.3520622 4.704515 5.166265 4.0776854 7.638342 7.6994867 6.0148835 4.5432005 2.842378 -0.831276 2.5414515 5.8358927 2.6426911 -3.7567563 -7.9448843 -5.1604295 -0.52337027 5.104471 1.666372 -3.2449267 -0.049396716 -1.4677112 3.5226371 -7.271586 -3.620588 1.397104 -2.2403097 -8.0284 -7.429123 2.0204742 -2.062682 8.824212 1.4054338 -0.66481626 2.936881 0.46832648 4.10573 2.1696906 6.2031937 0.82849896 -1.6504194 -9.195809 -7.865926 -0.63344467 -2.36993 2.122717 -2.7510858 1.5133924 -3.2990458 3.8664985 -3.6777668 -5.819054 5.336251 1.2467182 -2.6892905 5.371523 0.43261442 7.8802905 5.709193 -5.0890594 -1.2707783 5.2099805 -5.9477444 1.7356408 -4.810761 1.4815805 -3.3065143 -1.6652256 3.3361895 -2.826575 7.5322633 -1.5655558 -1.4534146 -3.8082645 -5.2897577 3.9331284 11.801222 1.0178282 -0.520689 -3.49312 -1.2459387 -6.8908215 -8.281164 -3.1075885 1.543921 1.3954155 3.1536634 -8.744317 -13.541355 -2.624842 11.6137295 4.0699577 3.1884654 -2.0090184 15.340511 -3.4465334 -5.6545935 -15.365937 -0.37576663 -2.485103 2.2096593 5.3126125	5beta-cholestane-3alpha,7alpha,24-triol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 24-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
16109792	3.7437317 7.1898932 0.8860093 -6.86821 -8.341158 -9.970533 -5.9418154 2.659723 4.53104 10.514146 5.510182 -3.226653 1.1577058 8.406998 3.11114 -3.051454 13.228985 -4.5237756 -17.304436 5.513527 -2.4557831 -16.312067 -8.885121 -4.297256 -11.017485 -2.8352249 2.9190621 16.005697 -1.0958372 -8.666946 1.7031989 -4.2176967 -3.796632 8.116993 15.475263 -0.39890963 -2.0623126 12.825359 0.33597445 0.78341645 -4.3269267 7.200593 7.4425893 -6.3731437 -4.7178245 -6.531467 -1.482755 2.7987373 -0.35613513 12.885496 11.961498 -7.2573557 8.952431 3.4018981 10.354724 2.9431236 -3.9818957 4.818375 -2.9264905 -0.7135262 4.9021816 -7.953807 -1.9549967 17.513454 -6.2830763 3.8962955 5.7630596 -0.85675144 8.763312 -4.3370833 -1.8741214 6.734773 -14.192175 3.5585654 -0.12374532 -3.0532436 -16.388226 11.932361 3.4269328 9.301487 -11.263875 -1.8029752 -0.46530896 9.947517 3.4765816 -5.7560577 4.8262725 -2.4279091 14.476071 -4.651253 -1.2641014 4.909281 0.6692825 5.95317 -3.9306045 -0.53914654 8.921352 1.7432643 -0.33174753 -6.147174 7.2535377 -7.3104906 -11.1213255 -2.5851636 -0.2616227 6.188947 -3.3333952 -13.338018 -1.2015766 10.049281 -6.2527094 1.3572328 -4.4468455 -1.2279758 7.3139853 -4.820179 -0.23129271 5.271873 9.7899275 9.129466 5.743719 1.2120242 -1.326786 -4.258048 7.648753 -20.175108 15.025309 7.4578123 -4.4320917 10.792921 6.933655 0.08984749 -16.007507 11.870221 17.095015 4.6290326 1.5834631 1.1665365 18.515318 12.870213 -6.9726 -1.5528938 -4.3340063 4.329508 12.927743 -18.239784 -4.867185 9.041831 -13.204261 1.780942 -1.627054 1.6095073 -15.753155 5.3038983 5.782324 0.11959123 9.951529 12.536185 18.427639 -7.7735734 -17.462559 5.318311 -3.318486 -9.027649 -3.1634927 -0.98658884 16.414524 12.029132 -16.56239 2.318641 6.9106565 15.043141 0.32669756 6.0402575 -4.783114 -4.039475 10.450535 12.979877 -4.2536535 -4.71819 0.02003622 1.882413 -11.037883 0.55825007 5.5562854 -3.3671553 -12.64476 1.9794898 2.9559178 3.1591294 10.069337 10.568908 3.02037 -0.2041157 5.744573 -1.1371803 11.783579 1.8475764 3.0806594 6.5510654 -4.430111 -2.6815007 6.3848314 12.989445 -0.13334776 -0.81659496 6.606864 1.7301959 6.4265723 9.414989 -0.23767044 -1.5507193 -3.7799332 -11.452513 0.3424464 4.286331 -3.108243 -3.358667 9.0486765 1.5031824 -0.006529102 4.7444158 -7.971282 8.266981 -10.749547 -1.9040682 -7.0596194 7.2275715 1.5891422 6.515237 4.489448 4.0072403 2.2243524 -8.35109 2.45708 5.3731112 10.304078 -2.5491834 -9.818582 -8.5152445 -2.7562032 5.4953427 -0.5361566 -2.0977163 0.04168717 -3.097016 -0.8014981 0.12095564 -5.7217336 -4.5083857 3.393198 3.3361192 -7.075956 0.42283905 4.1670456 6.055587 4.0227365 -8.319956 0.34593666 1.8575066 -5.012197 -3.29553 -2.8578124 -7.384323 -3.5291078 0.24417754 0.67540693 0.15985799 6.726472 -4.2679143 -3.0053942 -4.4374504 1.8813804 9.742924 6.634778 0.30583072 -3.1817026 0.21409354 3.5058784 -1.8239752 -14.091512 -1.2654039 -3.284732 3.4213216 2.812971 -6.40814 -4.29272 -6.3250637 9.516966 5.014904 9.515148 -1.319823 18.204348 1.8034604 -1.6799178 -18.072815 2.8170528 -3.202718 3.0976887 9.661352	Caseanigrescen C is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.
14034279	-4.6844234 6.979212 1.1407182 -3.1136625 0.81739795 -23.998251 -2.3796327 2.1520448 11.460501 2.979516 7.569897 -13.400436 -8.856799 20.498524 13.541899 -0.3304627 12.1713295 -7.0381126 -32.982952 14.148677 -8.61684 -20.058004 -7.047784 -8.999712 -4.347724 1.3277489 0.2986097 12.787014 -1.3478906 -5.698418 1.1912719 -1.4848169 7.324014 10.606627 15.429478 3.3624332 -3.842072 9.717528 3.1674256 -3.2651029 -9.949101 3.1523056 -4.3093367 -8.0756645 2.5386262 -1.3491038 7.801711 0.4430476 4.016779 26.039854 10.630608 -2.256497 9.971775 4.587848 9.890554 4.873951 -11.651036 3.5965836 -5.497176 -2.8553033 -1.2916675 -9.341826 -1.7395471 5.1996927 -4.8947897 -2.7084727 4.4967403 6.8189974 -3.2701788 -0.32613784 5.47723 0.21552214 -8.152113 4.8534107 -2.8980799 -11.612828 -20.133432 21.764256 8.61297 10.040832 -5.9740634 -10.479849 -4.1672826 1.9963956 5.7450323 -2.116417 5.4794455 -1.4470096 16.514952 -8.023157 -2.589808 -8.377605 -1.8074133 0.8565606 1.7004882 -2.6456308 8.161372 3.518854 -4.478148 -2.0634217 8.309066 -10.819941 -18.757755 -1.8161682 14.4610615 5.590845 -1.301016 -2.5313547 3.911356 -0.788008 -11.481837 4.4403253 1.8756812 -1.2059551 19.39299 -12.655285 -3.3485658 0.12567237 11.664913 14.728453 13.1862135 3.5752199 -15.051517 -6.6411166 12.773993 -21.835787 17.161137 10.9328985 -17.885973 7.6814885 1.2287908 3.8938713 -17.591076 11.146699 29.270893 11.059854 2.3335717 -7.723225 15.384512 19.847425 -11.021276 -3.3220186 -0.048565507 9.046528 27.235022 -11.2747 -7.8416615 11.714109 -16.37406 1.6868066 16.565212 0.16544206 -23.261635 5.9683414 -6.4586244 8.878535 21.28853 8.481509 13.000827 -12.6074095 -16.131195 2.7296877 -6.8320436 -4.4559116 15.257687 -5.179672 33.9036 10.411681 -8.578513 -5.906872 6.139785 12.186331 12.727632 -5.2062225 -1.2468212 0.9373033 12.379995 9.198875 -5.813781 4.219849 -5.5925236 -1.6437304 -18.618038 -4.5356503 4.685608 -7.0860505 -3.2366529 -1.8515255 1.5941637 1.2597872 10.365607 3.792275 3.0890315 7.2045703 -7.4981008 4.775454 5.291276 -2.340929 -1.4152287 -1.9156893 3.4008045 -9.551325 7.548409 13.3470745 1.601739 -2.1895976 -4.8853326 -1.6503826 3.7770944 7.6771216 -1.0113703 4.4000845 -7.1588545 -3.9394147 -0.13533838 6.710688 -1.7306606 5.9669776 1.1259712 -9.732235 -0.5564175 -10.096828 -4.6026664 4.9801707 -8.599669 -10.551168 1.1182855 -1.7413834 6.789745 -4.0987854 5.420406 10.938209 5.922849 -0.29533044 -8.182977 -0.414766 6.2984943 0.7405422 -10.8097315 -8.634298 -2.2034605 -8.769912 -7.297598 -1.0144309 10.691284 0.84435576 4.7477126 -6.3170004 -3.3936484 -0.6825063 3.5985553 9.310444 -2.0544095 6.418193 1.7037456 5.727038 2.7358048 -18.820177 -2.586665 -2.7862248 -6.5232315 -10.344902 -3.598515 4.8189926 -7.278659 -2.3973534 5.7881393 3.8082411 8.196503 5.1161475 6.4208846 -3.3850336 -0.7302369 13.615147 21.094276 9.777899 4.535889 0.23660305 8.097552 2.6895828 -9.214155 -10.103309 -4.1305256 6.4085474 14.145388 -13.324084 -1.8345857 -3.8137906 18.14651 6.0702734 2.352692 -3.7786367 20.496216 -2.8451605 5.3061347 -15.63604 1.9423094 -7.044773 8.720533 5.635374	Myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] is a glycosyloxyflavone that is myricetin in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucosyl-(1->2)-alpha-L-rhamnoside. It derives from a myricetin. It is a conjugate acid of a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside](1-).
3614637	3.0541093 2.891506 -0.8273999 -3.0291724 -1.7504668 -3.9156828 -2.0400655 1.0550574 -2.1832068 1.8188375 2.7418199 -3.742147 -1.0767838 -0.34567645 -1.501644 -0.58253986 3.3613315 0.69113386 -1.2598528 3.2099798 -2.5999663 -0.49837554 -3.7110205 -3.4856744 -1.4230702 0.26901978 1.5328271 4.2791133 -1.673002 -1.9823138 0.55053186 0.36224177 -0.42888445 3.8681993 2.8653307 0.6219744 0.6979523 1.8540057 0.748454 2.2176523 -3.408427 0.97314334 2.6678777 0.8794364 -2.1594796 0.76809484 0.68176997 -1.0640893 -0.94303894 1.2206182 2.4594247 0.6578146 -0.4955425 0.8661865 0.27319857 1.2237173 0.57438284 0.56241566 -1.7125738 -1.0048285 1.9497545 -2.5562885 0.44321927 3.8141384 -2.1524827 1.2411923 0.31948364 0.6120191 1.4465693 0.8925543 -0.1292825 1.7371733 -2.518521 -0.75678605 -0.13448468 -2.3544888 -1.5806041 2.7986252 1.6169935 2.6288755 -3.1875713 -3.081723 -1.3589656 4.461338 2.9890547 -3.8551834 0.00021862239 0.48246947 4.848387 -1.9071817 0.19733258 0.17671742 -1.6964173 3.18805 -1.8987576 2.4770331 -0.961253 -0.95907325 -1.226471 -0.40877753 0.8888611 -2.7656386 -3.6801715 -0.70004714 0.05708628 0.48530263 -3.0744214 -2.4460926 -2.3615913 4.544338 -1.2584646 -0.35126066 -0.7322894 0.9682158 2.857409 -3.1051407 0.1715223 2.6450205 2.371588 2.9015791 0.4373223 0.15940467 -1.4792547 -0.2332636 2.097297 -3.553135 5.3906484 3.4822755 0.26943856 2.475655 2.6949856 1.0600778 -5.8354516 4.7779007 4.274634 0.63245493 2.096656 1.6718022 5.1478024 2.2112548 -0.91235554 -0.63692546 1.192772 2.1576376 3.0693798 -3.7291543 -3.0084987 4.9177995 -1.0847483 1.7864715 -0.4803565 0.30190957 -1.0076494 -0.572445 0.02795466 -0.31362024 2.8964221 2.0403175 3.7320597 -1.2703481 -5.4989448 -1.01017 -4.2741184 -1.9215962 -2.28786 -4.4103384 7.122097 2.5172133 -3.434368 -0.62630993 -1.1583523 0.8580173 2.9623225 0.8153465 -0.57761943 -0.36492163 1.884574 4.605787 -3.4124625 -1.2038167 2.1262174 0.6861609 -3.0108674 1.7301753 2.358214 0.15263778 -0.44831827 0.15689321 -0.43204778 2.1805978 4.083648 1.5334681 2.9667175 -1.74915 -1.9117777 0.4439481 2.0388374 0.4617125 0.7080676 1.0451118 0.35453233 -0.41235137 0.55177885 2.951181 0.16515864 1.4942224 2.7451596 1.5461798 0.16685508 4.507385 1.1248981 -1.236987 -0.08193883 -0.18498191 3.3562078 0.9212735 -1.7528018 -4.072071 -0.41911292 0.90467805 2.2059333 0.1908079 -2.7734141 -0.5865992 -2.4667842 -0.9406498 -1.8329576 0.95791894 -2.7365239 1.8867466 -0.5097389 -0.42629677 -1.6404392 -0.6135964 1.5745077 2.8580341 1.2568322 0.37585506 -0.96729904 -1.2274774 -0.11866751 -1.1805784 -2.6757958 1.1241009 -2.41753 -2.3813915 0.7661015 1.5077941 -3.5451384 -0.2116175 5.097047 1.8229365 0.5308362 -0.1578912 -0.85121536 2.0323222 2.3722944 -2.4296947 0.51801264 -2.0679677 -1.8495526 -1.3519132 -1.5297989 0.081353515 -1.1638495 -0.6027014 0.3770452 -0.2743796 3.3971577 0.030855 -0.89469105 -0.07637608 1.181279 2.202244 3.523954 -1.4651735 -2.728126 -2.7734957 -3.1222296 -1.4862717 -3.566909 -0.029424345 -0.30910635 -0.57915187 0.8346039 -1.8929188 0.13125615 -1.5217063 1.7325405 -0.5586282 3.62545 -2.1043327 4.0615997 -1.1167626 -1.0205715 -5.3293223 -0.1384424 -1.4485588 1.3944263 2.9525666	1-propanoylproline is a N-acylpyrrolidine that is proline substituted by a propanoyl group at the nitrogen atom. It is a N-acylpyrrolidine, a pyrrolidinemonocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a proline.
16759173	3.1107042 7.6387973 -1.3598592 -4.0631433 -2.802184 -10.952091 -6.3567204 2.8753695 -1.0232823 7.8344626 2.44427 -7.7447596 -2.3208456 5.5798984 1.6941029 -1.4750953 1.5046146 -1.2732263 -13.395915 6.7594137 -9.611859 -12.37728 -4.5733447 -6.3745666 -5.7231827 3.4140115 2.9795647 10.910908 -1.4746577 -8.187724 0.5314325 -6.983183 -3.8650525 6.9457326 10.433992 1.4762633 -1.8166592 8.778713 -3.9110494 4.113733 -5.0284786 1.3136322 3.6018133 -1.538828 -5.682947 -3.941434 -0.44889322 1.0644442 -0.20551516 10.304504 8.75392 -1.6636587 7.1789436 1.0507114 6.3917494 -0.5524351 1.002398 1.8083034 -3.229679 -1.8206509 4.126612 -9.119537 1.8814262 10.254488 -1.2987353 -0.49427974 4.4020715 3.8867066 1.9735364 -3.1011133 -0.92218256 6.528885 -9.983814 1.0052793 -1.9692229 -2.3507414 -6.838259 7.477611 2.4263797 6.927262 -6.8704143 -2.1630595 1.4165038 5.1572948 3.4562256 -8.028367 4.582677 0.4934178 11.276359 -3.0322714 -0.057618976 1.9938127 -0.13807264 0.41964537 -1.771686 4.296407 0.296603 0.9057616 -2.7759662 -3.88259 3.4419196 -3.5618823 -8.5075445 -4.214432 3.605765 0.41114733 -3.9270647 -2.755804 -3.0956528 6.7210345 -5.542443 -2.973327 -5.0457563 -0.059070036 6.087157 -2.869587 1.7170846 4.776059 5.9495883 4.4390287 7.127926 -0.07957414 -6.7127886 -2.112658 4.275929 -11.255577 13.184077 8.77359 -5.6965256 3.8545508 10.997385 1.6046529 -9.660591 6.2865596 10.150802 0.029335521 1.3379517 1.3767889 9.774519 4.2163763 -4.6637416 -1.4560974 -3.4540915 4.674467 10.863787 -8.7807455 -1.7896415 5.3685703 -5.553465 2.8891547 2.066119 -1.4706558 -13.252452 2.3348753 -0.6143559 -0.47415394 10.792662 7.5086308 9.2556715 -3.3933792 -12.009684 2.0474503 -3.358073 -6.0475717 1.8745582 -4.2089887 12.658673 5.9214034 -9.811935 1.6954068 1.0009804 9.522381 2.00742 3.21237 -1.7272352 -1.7495153 7.4956164 10.192784 -4.0653925 -7.6541295 3.500616 2.219821 -8.612935 -0.48659956 4.966624 -2.3854773 -7.5837235 2.1466203 5.3337245 6.9949975 5.9061503 10.270462 -1.372367 0.25761926 -0.37056297 1.6862668 5.9629116 3.4776404 1.5527177 3.6610382 -1.2111144 -4.6302857 4.0545926 8.274903 2.777814 -0.89053804 3.1981525 -2.1293716 4.589608 5.778199 2.141094 0.23217069 -0.078803085 -4.356822 -1.0899836 2.6341302 -4.445937 -3.4857159 2.6826277 -6.2944226 -0.016649544 -1.8504912 -2.2975845 5.518467 -12.512635 -4.2446475 -6.309088 4.042575 -2.1998782 3.7812011 5.2222147 4.792829 0.7800823 -5.0537853 4.2930946 0.5262391 9.528185 -1.1520793 -5.7434006 -5.8795705 -2.2383344 -0.76173615 -0.68915343 -1.2611774 5.6413584 -1.5468136 -2.98415 -0.9757532 -6.2625856 -4.201247 6.751684 5.21782 -3.3437119 4.614333 1.1606727 0.92478424 6.71726 -6.1586742 -1.8168043 2.0354366 -0.71584105 -3.6174898 -1.8961434 -3.1663413 -1.0072744 1.5035489 1.8516672 -3.374344 6.240289 -0.7129033 0.5481151 -2.3530927 -0.6053159 2.0164387 8.581215 0.85615003 1.7955335 -2.9033446 1.6504453 -3.1733007 -6.740634 -1.2672184 0.009409651 3.8914883 7.902017 -4.165845 -2.7383108 -1.600673 4.8741 1.2583132 4.109064 -0.84356743 12.049464 -5.0453534 -3.2885683 -14.361925 1.91975 -1.7120442 2.7660148 7.1552978	Pravastatin sodium is an organic sodium salt that is the sodium salt of pravastatin. A reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA), it is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin. It has a role as an anticholesteremic drug. It is an organic sodium salt and a statin (semi-synthetic). It contains a pravastatin(1-).
86289502	-6.649106 13.7857 7.624655 -1.5806621 1.0954947 -40.204914 5.054817 -1.4705794 24.330166 9.222525 -0.8589281 -9.833601 -19.931372 13.272531 10.751311 -5.4541755 11.331159 -18.444378 -48.430965 22.878668 -12.055353 -31.311316 -22.805265 -9.795499 -17.855844 4.4683 5.3040547 12.715075 3.4308734 -12.52973 5.358585 -4.0894885 5.8428392 17.989168 34.52709 0.1364252 -10.844269 20.887974 4.76064 0.34346014 -22.047173 8.596902 -4.124968 1.8846905 -6.1411996 -0.50810444 -2.1964333 14.639994 -1.9229002 43.15196 14.699846 -6.6017118 21.036463 3.0470545 31.736473 0.47531396 -8.286308 20.642939 -7.8434877 -4.4339466 9.23478 -14.6778345 2.470867 11.1844425 -13.066187 0.233457 9.600799 8.646891 -1.4394271 -15.450921 1.3780363 9.251206 -22.341732 8.80211 -0.26299247 -14.0366745 -35.570225 22.491047 -1.0527205 5.2429094 -20.427994 -14.481801 -11.382968 6.415924 11.852048 -5.2221746 18.15851 4.9346576 16.458574 -6.744341 -3.11086 -0.04908518 -1.01914 7.7525 -4.3279386 -9.726675 17.40267 6.1352587 0.7821945 -7.871675 20.217218 -2.3692517 -27.99586 -1.0726666 18.92291 8.467081 -3.3552914 2.3862002 3.097672 10.713764 -15.728005 12.889456 7.604897 -3.9335515 29.624722 -19.891142 -8.217059 11.357222 20.78596 16.525948 18.689613 7.255621 -22.578138 -7.599119 14.076594 -39.853916 33.93995 16.327253 -25.661173 16.64059 -0.02764542 8.989419 -26.427551 34.818954 42.938427 9.047664 9.941488 -7.455597 32.409294 28.360626 -16.94545 -0.79765964 7.2326107 9.163486 44.42794 -15.637905 -15.755954 33.304653 -26.300104 4.1077056 17.287052 8.739907 -19.759094 8.736036 0.26086712 10.690555 37.687122 20.246698 40.46884 -9.345961 -37.874195 2.2032304 -18.123276 -1.042182 11.974853 -5.352359 56.5149 16.301888 -23.38791 -0.39631653 16.54483 23.488659 16.548552 -3.9298089 -6.8953266 0.60500157 26.560932 26.544361 -6.6467495 -4.660989 -22.008736 4.619781 -20.0563 0.6804387 1.7543048 -7.872583 5.3033943 -15.996405 7.510135 -1.6644864 13.563231 10.883194 5.468863 13.766563 2.1494744 14.323459 3.8713953 1.972478 4.6653185 5.033553 1.841605 -3.2829463 11.2149105 28.007782 10.4962015 -1.7858926 -4.451981 1.6903435 -0.8459711 16.139894 4.0594 -5.665985 -15.262364 -8.152086 -10.633333 17.326294 -4.268468 0.45817703 9.437687 -11.936214 -4.549184 -1.3191702 -1.6412673 19.549627 -8.657173 -19.42793 -19.665215 6.9569564 8.992059 10.520372 -0.18269822 5.2509904 5.1626096 2.850993 -4.931425 3.0223064 21.339266 -2.0660207 -28.674772 -12.850876 -6.401208 -2.0142899 -1.1562746 -5.5032015 16.971687 5.1337457 3.837857 -14.360367 -5.6350226 -4.916365 7.4638505 6.8433366 -13.285784 12.220234 12.916808 16.838434 0.49751693 -29.577702 -12.660639 8.252195 -14.698463 -12.9969015 4.709912 -3.00236 4.031225 -7.93813 14.119365 11.951345 21.310509 -4.6029415 2.398757 0.27201572 2.8590488 2.3234107 30.829811 27.804115 -3.827149 -13.643511 14.997555 13.679927 -0.14959288 -5.5427084 5.33764 1.446439 20.011003 -18.410559 -12.104473 -8.047877 25.117262 7.0186577 10.653305 -12.755215 35.316216 -3.8528023 8.4998865 -31.16002 -5.4051914 -7.8044086 16.955606 7.738466	Alpha-L-Fucp-(1->2)-[beta-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-Galp is a branched amino pentasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
53262335	-4.708387 11.354996 6.176167 -0.8245304 0.8704301 -32.012135 3.7928338 -1.4802136 19.577864 6.9001517 -1.3312411 -8.095665 -16.292341 12.085205 8.587955 -3.8585727 9.141599 -14.123525 -39.000557 18.05481 -9.464872 -24.436453 -17.609808 -7.4707184 -14.601884 3.9294624 3.4225576 9.746739 2.9906936 -9.430674 4.045652 -2.7348292 4.6717143 14.091813 27.956394 -0.4225691 -8.486998 16.112328 3.3416216 0.0139727965 -18.08285 6.112399 -3.4550498 1.5335608 -4.580552 -0.1509111 -1.7289875 11.220745 -1.2642852 34.0105 11.167074 -5.087383 16.34863 1.3821871 24.733124 0.8632414 -6.832928 15.921592 -6.1505604 -3.0427265 6.8675656 -11.744255 1.4459043 8.925613 -9.784118 -0.39650154 6.8724804 7.3489647 -1.6856372 -12.790481 1.0185542 7.3022547 -16.481682 7.2656145 0.45065188 -11.053586 -27.284224 18.183653 -1.2347672 3.9977782 -15.13759 -11.290183 -8.522959 4.7795477 8.713711 -3.5005953 14.606106 3.5924225 12.300787 -5.6059036 -2.1803656 -0.68750596 -1.01968 4.984604 -2.8357651 -7.867948 13.357892 5.3295283 0.86708903 -6.2605 15.562379 -1.9691713 -21.83577 -0.54124856 15.731395 7.136 -1.8563243 2.6284316 2.449343 7.3481236 -12.119487 10.3696165 6.98205 -3.5317538 23.40972 -15.788526 -6.5948815 8.4206 16.574911 12.693064 15.001799 5.5591583 -18.185513 -6.032943 10.139354 -31.39297 25.979792 12.480594 -20.684532 12.740432 -0.48112857 6.5477333 -19.816341 26.40786 34.207104 7.4330125 8.427318 -5.8030286 24.303488 22.215014 -13.580761 -0.21418774 6.107422 6.467795 34.71614 -10.941165 -12.857957 25.570812 -20.748568 3.474586 14.299989 6.757313 -15.362856 6.4622083 -0.31575975 8.925041 29.645653 15.443493 31.17447 -7.547617 -29.030567 2.2756946 -13.507438 -0.6524347 9.179696 -3.9119344 44.96772 12.334064 -17.440271 -0.62391186 13.076534 18.565289 12.60147 -3.3289351 -5.3216224 1.2081424 19.620934 19.811419 -4.7783585 -2.728772 -17.84041 3.5631475 -15.954646 0.0696578 1.2688065 -6.7143984 4.92285 -12.987371 5.554068 -1.7276461 10.400495 8.679071 4.0315123 11.050082 1.7700703 11.51711 2.775739 1.524026 3.4781094 3.677622 2.1585855 -2.0777287 8.9308 21.715569 8.562852 -1.2632531 -4.2128296 1.3105711 -0.48644274 12.885811 3.4627972 -4.127188 -12.538791 -6.450064 -8.737847 13.310067 -2.8428674 0.87081707 7.2311087 -10.158461 -3.8243816 -2.3076816 -0.44485432 15.319197 -6.41711 -15.923665 -15.511035 4.6627283 7.8391337 7.2432 0.46565855 4.101279 4.784076 3.0323296 -4.4698434 1.8601677 17.364563 -1.404367 -22.23297 -10.058804 -5.947538 -2.4271264 -1.6334634 -3.3799155 13.745668 4.40428 2.844082 -11.310848 -4.0451307 -4.274003 5.6897655 5.3258677 -10.954536 9.934386 11.022849 13.71821 0.1342902 -23.461033 -10.398254 6.931236 -12.365916 -9.63567 3.866313 -1.7336296 3.025777 -6.207918 11.444432 8.50535 16.061779 -2.8048031 1.8186641 0.27704683 1.5818882 1.3334578 24.348572 22.361046 -2.496172 -10.758009 11.457048 10.488951 0.5553124 -5.080989 3.7071147 0.83222294 15.597942 -14.300954 -9.91789 -7.0522246 19.819029 5.911314 6.9685526 -9.619915 27.791296 -2.77305 6.504493 -23.765976 -3.7772293 -6.468583 12.936656 5.8982186	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl and beta-galactose units connected via sequential (1->2)-, (1->3)- and (1->3)-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
91826525	11.03607 22.259922 7.6816072 -11.294462 6.5205426 -25.092705 -7.0639954 18.20804 0.80801183 16.60496 21.64606 -16.262634 1.0029709 7.2917385 5.885345 -13.973297 6.9405093 3.0748243 -35.884747 11.55991 -22.099703 -19.423199 -18.11734 -21.539778 -18.787558 10.54031 5.875954 22.248846 -11.198654 -18.357576 -1.2514291 -4.696948 0.8430977 17.755474 24.664053 11.482049 2.779393 23.566473 -0.29402396 7.9728327 -12.913311 -5.4716616 -3.8284755 -8.734682 -21.054775 3.5268476 7.2831173 0.66146237 -5.024677 8.100416 25.698772 1.6572665 16.572964 13.201319 18.742718 -9.378485 2.1751652 -2.614975 -7.945843 -13.993114 5.8526645 -16.053867 7.7693973 18.692184 0.5207007 -0.14935625 7.9803896 0.4685095 8.1453495 -2.232087 2.616465 5.5153456 -21.858278 8.616524 -3.1000655 3.2061832 -19.491869 10.922992 7.640608 7.0244393 -10.954208 -10.301097 -0.8089134 12.552697 3.011156 -2.354297 11.971626 8.532371 21.375517 -11.778063 -1.9594249 2.7154253 10.640236 1.5403552 -8.449982 0.13358429 14.881409 -1.4628814 7.5620675 6.7233014 11.921703 10.080793 -13.146473 -1.5724013 -7.381602 0.8537085 1.3189266 -1.7807398 10.743727 24.817312 -20.482836 -2.572079 -17.165539 -4.6143794 14.5571575 0.60616463 -5.662061 3.1056461 17.253292 18.048662 26.462908 -2.6281629 -23.312908 0.037211362 15.059945 -32.580887 31.656097 21.389086 -2.3830342 24.796831 18.461199 -4.399223 -18.846006 19.722437 27.714079 -0.86503154 10.071058 0.3815095 32.32224 16.33842 -3.1142554 -5.3982944 5.3120456 18.505043 31.027695 -30.286783 -7.014067 30.924965 -26.249807 1.8428648 14.034545 0.8663167 -26.416327 3.2076638 -6.300967 4.843402 17.850323 24.935524 29.878702 -10.883071 -19.260998 6.078973 -21.27123 -14.024785 14.54459 -11.224756 27.255127 17.921524 -20.211594 2.7143326 8.198797 17.172434 9.533575 -5.3118525 -0.116194844 -5.748665 29.771538 11.223368 -4.028811 -10.460297 2.999936 0.8668586 -9.732854 -3.466827 14.840212 2.8483486 -5.1327267 -3.285588 5.2747755 3.7818732 14.796945 19.94536 1.5668948 -4.1804767 -6.090656 6.6630955 5.0378695 -0.71089345 0.7061501 0.031947225 -10.130028 -10.047505 12.080421 17.372389 3.450305 0.110706955 3.4122713 -4.6006413 14.412913 12.024409 -0.33169252 4.033267 3.9814808 -1.9235624 1.0475936 7.90269 -5.3560805 4.3569984 17.226242 -2.2945797 -4.24471 -2.8973086 -12.151421 9.099679 -25.321371 -8.17209 -7.272306 -1.1885959 -1.5638207 1.4362993 -0.3508134 14.016778 -6.401141 -8.999402 2.723383 1.3193225 22.808294 -6.6240087 -4.281554 -7.1867027 5.523992 -1.6469359 0.058716506 -9.052705 12.733444 2.6361449 3.3332884 -6.238073 -5.5487924 5.091815 17.316593 7.2686315 5.956493 0.7311236 -1.0042098 5.294806 9.598945 -21.248577 -9.622308 -7.8644543 1.1784012 -11.444014 -4.347309 -5.7482104 9.089681 -2.7388377 8.214726 0.9024178 14.5065365 -7.338054 -3.2970176 3.9695644 14.872883 0.77143514 20.677256 11.677918 -1.6654925 -12.71113 4.9719505 0.524737 -1.6939155 -4.8090916 -11.89368 0.13784692 17.924976 -4.65662 0.66351485 -9.086705 11.750236 0.10882805 20.57088 2.7223928 16.429445 -5.902162 6.264096 -17.740982 -0.9874398 10.36039 7.642057 9.700685	(10E,12Z)-hexadecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (10E,12Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10E,12Z)-hexadecadienoyl-CoA.
11757672	14.424158 11.494177 0.49471462 -11.833498 -11.745912 -8.680827 -15.380493 0.8276902 -9.570606 14.868567 27.974277 -12.520631 13.794422 18.160889 9.552823 -11.775106 19.4054 -1.0442786 -21.851072 7.0294333 0.26522353 -14.945844 -6.9857078 -10.846401 -15.496879 1.3128102 13.654594 30.602179 -5.7410474 -16.992056 -2.1623604 3.7360547 -4.635306 8.287785 25.099218 8.806887 6.5079923 1.0124445 2.5782933 1.3384022 4.114498 1.032551 9.481696 -9.723198 -0.2897569 6.471858 0.10786479 -5.1778417 0.054162472 -3.6005864 14.404941 -1.1624278 0.42104807 5.7354617 -0.89244014 4.321076 -6.5938315 5.353981 2.0945158 -4.3307495 9.735941 -1.7064724 -6.071519 14.893038 -4.988544 3.7788901 4.583922 6.613817 6.8081756 -14.233616 11.023299 -0.5307898 -20.52874 -5.029579 -3.7311292 -5.3203793 -14.153299 16.523697 12.580105 12.136637 -5.8011127 -1.6463027 -0.014971063 18.153591 0.8565155 -3.5540864 -9.639111 -12.022524 15.395177 -7.4191284 2.038795 -0.8901594 7.892653 4.2791104 -2.0008407 5.47079 1.5065916 1.4966246 -8.700804 0.458751 8.38482 -16.331936 -10.334978 -0.8612694 0.623369 10.201131 -4.942105 -7.2099094 4.121153 5.488873 -6.41244 6.9075785 -15.931349 -15.623888 5.0315137 -9.802357 -6.940772 8.70436 8.015586 19.773796 12.389947 -2.7274835 13.685341 -0.39125866 13.024325 -23.600414 15.319147 6.33186 -4.850493 13.209913 3.119034 -3.468447 -19.01425 4.929727 13.495287 -1.1606643 1.0131338 -2.1065867 22.536324 19.59291 -4.1978264 0.52979225 0.98636353 8.514874 8.961715 -28.10914 -14.048193 9.928563 -7.658248 -8.003708 -10.952495 -2.9149904 -19.399904 8.998808 11.293339 -11.162577 -4.393649 11.796725 16.353424 -11.669633 -10.295771 13.629475 0.0014064908 -8.142137 3.0125637 4.814311 5.6235576 17.671196 -8.7169 -3.3468316 -0.47810122 19.81711 -2.425267 8.545501 -8.554183 0.3602885 8.80175 9.632374 -2.089502 2.1307576 2.5252035 -0.79428416 -16.815805 -4.592293 0.4275859 -2.0594912 -18.539581 4.6895356 -4.3346157 -0.19710709 9.887596 12.663887 8.8747 -8.702161 12.960577 8.828522 18.334435 -9.723166 9.882793 7.5505185 9.776164 3.6139033 2.3091948 6.8983936 -4.4174943 -1.4192799 7.9084754 -11.448829 11.586053 -3.8759804 -0.97827363 9.489099 7.687435 -5.7442846 10.647352 -4.852288 5.314143 -7.330884 2.3338149 3.2403874 5.915514 5.5108514 -12.310341 1.5464989 -8.201621 3.706286 0.46225783 0.5289416 3.8850427 7.8647413 1.4965041 8.893272 5.4334364 -10.647936 1.51144 -6.8759704 -3.36496 -10.105477 -7.1913385 -18.738272 -7.7427216 0.26005167 -4.7647514 -5.0418153 -6.091241 8.201207 -5.082257 6.501086 -7.6397624 5.1514897 3.1000762 6.284683 0.31221607 0.9912804 0.22901978 -2.236961 11.167847 -0.56179 -2.3906295 -8.662425 -3.907719 -7.1326933 -14.183467 -1.3267443 -10.758433 9.193204 13.419048 3.606409 7.5398755 -2.8714447 -3.9958444 -6.663036 1.3007847 11.721093 -7.102426 4.0325975 0.4537179 14.436073 4.145447 -5.5133305 -22.07951 13.495903 -6.0407295 1.9946041 1.8494023 0.9376035 -5.8944044 3.2296185 12.292801 12.762683 5.6305323 4.842851 7.4889755 4.531782 -6.676163 -10.928857 0.27949363 4.9957514 4.4364448 7.364352	4'-hydroxyechinenone is a member of the class of carotenone that is echinenone carrying an additional hydroxy substituent at position 4'. It is a carotenone, an enone and a secondary alcohol. It derives from an echinenone.
24779301	6.829148 9.247898 4.6061826 -14.030322 9.792271 -9.860601 -4.7080817 12.487535 -10.412019 6.671474 14.797213 -17.579964 2.509286 -2.6103606 -3.137066 -10.068223 -5.9596725 12.102063 -22.517319 -0.93128836 -12.349097 -9.510197 -0.4268484 -26.003778 -8.504709 17.636768 -1.4719914 20.22537 -13.304175 -12.877222 1.5774482 -10.528927 -3.3405497 11.605187 15.510676 13.067774 -10.937067 34.23382 -4.958697 13.580662 -7.782568 -19.043743 -4.015516 -7.0506544 -23.403975 0.3464645 -1.6792827 4.106255 -0.4543507 10.623007 17.821598 5.144444 13.9070425 8.533824 13.265553 -17.941515 3.3049412 -4.18719 -1.6745603 -8.852931 -3.5147521 -23.567947 4.4766912 26.72388 13.507581 2.4637725 -1.0802002 -5.410078 9.465781 -5.3212824 -1.9473367 -2.6970215 -10.476218 15.025828 -3.1335404 3.6560125 -5.949364 12.7591915 2.856798 5.334983 -13.916779 -3.5536802 0.1048502 12.489627 2.9041514 -0.57906604 11.168051 8.788284 28.230116 -11.479054 2.7423923 13.733224 13.95682 -4.7340193 -1.8388755 -0.83265793 7.8581076 -1.7372231 14.6322775 17.966503 13.387816 11.778342 -8.724877 -0.9902302 -22.790604 10.087606 5.788886 -1.5314491 9.541106 24.210503 -13.2328825 11.010392 -19.82784 -2.6489854 7.683109 3.940856 -4.0004563 6.419909 12.89954 19.091621 27.40889 6.718935 -19.206463 -0.5922153 8.72486 -38.744537 20.268318 25.892052 4.568823 16.639553 25.005175 -17.17065 -9.786215 10.890572 15.4664755 -2.1809855 12.075674 6.8796673 29.989319 -0.09019159 -15.694358 3.7414348 0.4105983 9.252021 27.019865 -32.023838 -8.304077 27.647005 -19.150043 3.2031329 9.991702 1.4754591 -16.89512 4.763298 -13.514061 11.137092 12.085021 25.365488 33.63963 -1.6214608 -19.635841 6.7734623 -16.025291 -16.552195 19.374279 0.9277066 12.317184 21.753036 -11.015089 17.64643 14.416477 22.18585 -2.3615165 1.7821045 -5.4761176 -2.938135 34.4719 10.006229 -25.045616 -28.945791 2.4703066 4.7930017 -10.71113 -2.5669792 15.556877 10.284731 -6.0919914 3.390747 10.477324 18.138372 7.953433 30.28828 -6.368163 -2.1226735 -2.0392332 1.1967151 0.21515825 15.240142 9.324035 4.1451855 -18.331429 -3.45375 7.4650297 7.5679584 7.5937996 -13.762461 1.2985306 0.012898535 0.8098977 4.075795 -11.718783 -4.5075765 9.109157 -19.18231 -3.5477786 0.076513395 -14.12411 0.9490365 22.184822 -6.9796476 -7.6418457 12.190776 -11.79126 8.19334 -38.722298 0.9006402 -11.803257 -0.9688825 -11.261414 14.765423 2.7196984 7.4435863 -12.527513 -12.082359 3.6700323 1.6030356 26.48006 0.39739084 -10.778269 3.2111573 -0.66589 -5.2982764 8.756811 -8.045647 9.240421 6.991528 5.8457212 -4.8138294 -6.360236 15.656 9.607058 0.33800656 0.5104354 2.4116156 2.6247015 -4.4144387 10.77887 -18.178877 -14.34767 -10.182072 5.532088 -11.79763 -0.097957134 -12.068895 18.637371 -1.6898056 0.63373095 -15.140762 15.751989 -7.401968 -12.347911 -6.9199314 6.8841643 3.4322793 5.653211 25.699732 -8.722195 -14.083878 15.864637 -9.250126 -6.9257765 -6.6749516 -10.197956 -5.545002 18.961967 7.943287 6.434518 -3.7599103 11.762025 9.440805 18.712881 7.548888 13.404606 -2.5519016 12.2710905 -17.322088 6.738499 3.273242 9.492868 13.279414	1-hexadecyl-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-38:0 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and docosanoyl respectively. It is a phosphatidylcholine O-38:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a docosanoic acid.
3944817	-1.6423715 6.9769225 -9.043197 -1.9391793 2.2509422 -16.007132 -12.101604 8.197451 -2.0738266 9.343823 13.587016 -15.013224 -2.4801745 12.228447 12.322867 -8.429453 1.2072656 -1.5126851 -20.416124 5.880303 -11.660768 -8.088991 -1.266072 -6.040644 1.9265271 -1.411156 -3.0001247 9.52834 -9.348741 -9.630645 -5.9284744 -3.3738177 2.5586653 11.253204 -1.3493409 8.968245 -1.975198 6.8576784 0.8515883 -2.0058908 -3.6427882 1.5273038 3.985451 -3.8932703 -4.773566 -1.0312262 14.633559 -9.985038 -7.6791725 8.560838 9.894252 0.81155634 10.252033 8.482001 -2.4570556 4.572548 -10.149053 -6.7214255 -8.833346 -4.7684984 7.270017 -1.7767255 -2.686261 -4.0947304 -8.223799 3.1043398 4.1598287 7.447749 -2.5219722 5.1212068 6.448045 -3.4764333 -4.561075 -0.89408195 -6.042701 -6.4360995 -9.752868 11.263312 17.476046 16.115332 6.9170237 -8.440514 -2.2870548 4.0265837 -2.363111 -2.049415 -3.9564953 2.5216925 11.640863 -0.8929616 -2.4444141 -6.8718734 -6.028257 1.3878721 -0.91030395 5.0038557 12.398976 -4.9232492 -9.273986 3.9459352 -10.069132 -5.656667 -12.237925 2.6466455 5.48193 -1.021967 0.35867542 -10.220916 5.015556 1.4073491 -17.79528 0.76583564 -2.6398656 -6.9408293 10.6050005 2.4767706 6.8807626 0.3140635 -2.0351505 16.193216 9.39489 -6.578249 -9.693582 -9.565776 10.458204 -5.3526044 12.197585 2.3402464 0.96109855 7.6343503 9.353249 -1.234308 -5.7116003 3.1506963 6.408355 2.5257373 4.5204186 -8.441936 2.7290132 10.128707 -7.1077647 -2.5541823 -0.9170012 0.5491015 16.263763 -2.5099497 -6.3860617 6.212713 -6.926206 -1.7367327 14.321685 -12.030664 -10.1435375 -4.1552534 -3.3810387 0.4311058 8.012319 -1.4446284 -0.87364656 -4.8873324 2.7871568 -0.5253997 -8.756664 2.1259503 10.4297285 -8.2327385 11.523905 3.9163542 -9.247168 -6.718445 5.76668 -0.5860666 11.033226 -0.973884 4.483956 -0.9696334 10.668036 6.1375327 -3.2681572 -0.1533339 7.2848864 8.163762 -8.912659 -7.8170567 3.9563372 3.5744007 -10.861947 8.712837 2.5691767 1.5108079 14.425747 4.0688977 2.8679888 3.667615 -10.662397 -8.592145 7.881875 -0.9285437 -3.366762 -5.197327 -4.0674763 -22.783756 7.377488 9.248506 1.9909768 6.3944674 2.0809438 -3.3204799 12.520372 10.712915 -9.288178 15.134679 1.8920201 5.77525 8.433501 0.7021333 -0.365928 3.742064 -5.8305507 -5.153757 0.27414733 -15.328248 -12.398801 -2.0771625 -6.6436033 -6.8093104 12.331677 -3.7730682 9.069045 -6.0935354 5.2054944 21.029903 1.6004853 -2.6190152 -1.011895 3.0704634 0.5984974 -0.46993288 2.0822978 -3.9855037 1.6415412 -8.670037 -6.6492653 4.5433927 -7.331483 -3.575507 15.350546 -1.6092125 -5.445042 1.3206191 1.2739818 10.406671 8.507647 0.69934994 -10.5997 0.73620194 3.2800918 -3.4200761 3.8105993 -11.4057665 2.6589167 -6.9018545 -2.2372112 8.853863 -7.190555 -4.098262 -2.3936043 6.674656 -0.6985711 11.392428 3.9515483 -1.761235 3.0510492 18.605518 16.432995 -9.013425 7.831847 6.9774423 5.9862137 -3.878043 -11.667854 -10.9175 -6.005634 12.051523 14.363564 -11.076236 10.326184 -0.415474 8.235615 -1.3314673 10.36089 -0.4146709 10.734259 -3.297808 1.348216 -6.780732 2.3596437 4.452747 5.349162 6.570153	Acid fuchsin(2-) is an organosulfonate oxoanion obtained by the removal of two protons from 2-amino-5-[(4-amino-3-sulfophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonic acid (the free acid form of the biological stain 'acid fuchsin'). It is a conjugate base of an acid fuchsin (free acid form).
5188	5.136648 12.090287 -2.8477561 -6.263602 0.48755693 -4.0780287 -13.044182 4.9106445 -7.9662914 4.3295636 8.267583 -7.878793 -2.9186285 10.189496 0.58627045 0.34820884 6.318915 2.6765754 -7.9079924 6.1370616 -8.423196 2.7280154 -8.763994 -9.120263 -2.8152187 -0.089228004 -0.17055985 13.22934 -3.886813 -3.9870005 2.141708 1.1103914 -0.1374444 5.586544 3.8110588 1.0450118 4.801016 3.6062157 -2.9614303 -2.88975 -8.262029 0.70679957 7.290635 -1.3308665 -3.3720574 -1.9623649 8.056127 -6.49058 -2.827358 2.1529207 8.558798 1.2927744 2.750807 -0.96013194 -3.6332192 1.2593997 -1.7765435 -0.7398906 -7.031743 -1.5511098 4.1967754 -4.6337266 -1.7115777 7.3157115 0.14257409 1.4890773 -1.5762235 -1.7284691 1.3445776 2.7155373 -1.8038833 2.9481437 -0.89716494 -0.23742603 -0.88349515 -0.7515254 -0.8836405 13.133085 7.8297987 8.4720335 -3.1252801 -6.0879607 2.9862213 4.5797377 1.5110201 -7.5397134 4.3612065 -2.2595775 16.244226 -6.7203236 -1.7292022 -9.203721 -3.1091278 0.7195272 -3.4098012 7.069232 -6.315806 -1.5837276 -6.9590025 2.5052512 -1.5289779 -7.645762 -9.04689 -3.7030764 5.437165 2.811068 -3.6670303 -4.6718955 -2.334633 6.1570644 -2.6518147 -4.833631 -2.5741935 -1.0284022 12.482438 -7.2343674 0.0026170164 1.8263319 5.37858 7.000543 0.3534664 -0.31721988 -8.318402 0.9995511 9.534567 -9.774493 9.888146 8.468153 1.721786 4.219658 5.366564 1.0883393 -14.226709 7.439867 10.597159 2.9827611 0.40894386 -2.3846111 3.0351634 4.794577 -2.2417898 -0.8364595 3.0171225 6.6707788 8.619861 -5.8672276 -4.7497816 9.15955 -6.6317544 3.880157 7.0660048 -3.0310652 -8.405023 1.0470437 -2.092115 -1.3399526 3.8075662 3.0866966 5.509582 -7.1546745 -3.6897573 -3.0304577 -11.786226 -5.028033 -0.04938145 -7.678154 15.061216 4.3931804 -1.8732032 -3.5516517 -4.275522 -3.997303 7.876955 -4.4779305 2.0999353 -2.455629 0.05101809 1.3134348 -8.113394 0.6928544 7.326502 1.4643489 -6.108101 0.9229439 6.8527145 0.23267704 -1.2556888 2.3514848 -3.1596918 3.0516715 10.4303875 -1.1679792 3.0054889 -3.7877498 -7.0291367 -0.96865517 0.4458454 -1.6553445 0.082170576 1.8106825 6.900901 -6.2199373 1.6656675 4.128086 4.9063973 5.5776362 1.5563102 -2.82687 3.8372965 7.946659 1.8912475 2.7373216 1.3147516 3.0398796 6.497944 1.5911591 0.31446454 -3.8684452 -3.1903315 -0.84254783 8.51136 -12.01131 -6.747265 -7.7340665 -8.185131 -2.707464 2.7337213 -4.160264 -0.6688645 0.5225737 -3.5170567 3.9096522 4.903862 -1.9082804 0.694337 2.3593683 -1.2919444 2.1642666 1.6158037 -3.9960527 -0.6154426 -8.939848 -7.4658637 -0.56463814 -3.701755 -1.8667194 3.1508045 2.4169424 -6.433889 2.6763597 8.046065 7.22817 9.828586 -0.58753043 -6.719685 3.3988185 5.8434114 -8.36296 -1.7252394 -8.198917 -4.495994 -0.45677966 -6.1261234 4.6755075 -7.852291 -3.1707413 -5.191661 -2.0984013 4.672653 6.6822696 0.43440634 -1.2347817 -1.5708047 6.4356227 16.17696 -6.036243 -2.1271777 -1.6926612 -5.538215 -3.1204011 -10.106774 -8.879654 -6.6880784 5.2418694 4.480033 -5.961246 1.0722375 -4.3793283 5.2743645 -1.2822398 1.1774038 -0.15421084 11.650242 -3.924825 2.2875755 -9.156784 0.73342425 -0.9276752 -1.9857627 6.4239283	SDZ 35-682 is an aromatic ether that consists of glycerol in which the hydrogen of the 1-hydroxy group is substituted by a 4-cyclohexylphenyl moiety and the 3-hydroxy function is substituted by a 4-(pyridin-2-yl)piperazin-1-yl group. It has a role as an antiviral agent. It is an aminopyridine, a N-alkylpiperazine, a N-arylpiperazine and an aromatic ether. It derives from a glycerol.
16198036	-17.673386 27.209183 -10.846028 -2.1676154 3.7463365 -55.179188 -12.007229 3.5053144 8.712047 6.2670527 11.605283 -37.786873 -13.832888 30.814606 17.89551 1.5268246 15.761573 -3.8399224 -68.74061 28.675789 -27.168232 -42.468994 -14.76851 -32.300987 -9.601556 17.403978 -1.8195868 34.753426 -6.1049776 -19.621939 0.34814757 -15.815836 27.948206 37.56513 27.25582 16.94275 -13.488904 17.155544 -1.8963466 -2.9306698 -21.65074 8.531679 -4.9596853 -18.911242 -7.603068 -15.236978 20.28104 4.972209 3.6963499 48.819523 24.529898 -8.36421 31.978376 17.502258 22.55037 5.0698385 -26.341476 2.6616204 -17.353518 -10.297938 -2.3296192 -10.327288 -2.8736136 19.971909 -12.8796215 -5.9194565 19.296303 24.803719 -7.825696 -3.403094 10.440188 18.921696 -19.914455 -2.1952934 -1.075186 -29.3934 -49.54453 50.266926 34.94353 28.920181 -1.8428663 -30.76588 -4.065432 14.597254 10.419646 -8.705739 13.8898735 -4.9102683 49.37276 -20.83205 -6.0130925 -21.712198 -2.3561983 10.16248 -7.896742 10.184404 15.142452 8.294396 -18.651508 -6.164103 15.27849 -26.828629 -51.870255 -6.4520383 41.606964 9.160947 -4.4271936 -11.671565 9.796828 23.922112 -26.706724 -7.250957 -11.787853 -10.344595 49.276554 -28.480894 6.2555704 3.746417 24.197964 39.800743 29.778708 -0.9752112 -42.834534 -13.742155 44.6435 -58.5118 55.236164 31.906178 -26.154867 27.85221 17.976402 -3.6288607 -48.07596 32.355995 71.119125 25.516968 10.832218 -15.814142 40.109734 43.40827 -17.975416 -11.23253 3.735013 28.638906 68.365204 -34.04577 -21.116074 35.7786 -45.842823 4.858039 38.356396 -5.651718 -69.72592 10.142597 -8.504776 7.8726234 60.730442 14.130674 27.000252 -38.550087 -35.693283 5.0437326 -35.802517 -15.114816 31.810183 -16.975704 79.52364 32.87606 -32.148445 -24.187777 -1.163384 25.270702 38.823563 -17.585442 2.0964682 -13.595919 34.201443 30.716032 -19.501848 9.843723 -5.566147 -0.08735651 -44.79372 -20.553799 22.812496 -14.774882 -15.018456 1.826889 14.50738 2.557889 34.835217 12.344028 7.950176 9.473075 -25.500727 8.373781 20.823908 -3.2051816 -3.3682835 -2.428611 6.875356 -39.353283 22.94276 36.660652 11.162807 -0.51110363 -7.6137447 -13.176531 12.975214 15.25749 1.967754 20.037313 0.31565264 -14.519826 16.252644 18.533247 -5.373344 7.456905 -0.88297474 -18.783752 17.098248 -39.615185 -24.873789 5.094755 -38.36216 -26.283209 3.297249 -16.437147 6.18241 -5.007404 13.560255 35.107315 17.184599 -5.0173717 -12.756654 -1.2593883 15.219146 3.4351857 -17.075651 -14.19844 -2.198019 -30.121447 -20.506237 4.255939 9.550123 -10.267729 16.552977 -9.799354 -14.035054 0.9122876 26.30256 33.374004 -6.3167853 16.233675 -9.248518 14.59709 22.516161 -40.023952 -10.572027 -18.743286 -13.07086 -30.349749 -20.316513 9.291862 -28.68699 -7.4423904 8.621696 10.443334 22.464304 12.183732 9.95081 -16.344307 1.0625825 38.414635 52.89799 4.857692 12.889305 9.585915 10.417941 -1.6376716 -44.279423 -28.799894 -13.943369 26.932283 39.503815 -32.431694 -5.71531 -3.0390728 50.453224 7.9052954 9.721648 -13.405461 53.332794 -14.410334 17.998833 -39.07385 15.770534 -12.428406 14.833623 21.293957	Teicoplanin A2-2 is a teicoplanin A2 that has 8-methylnonanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.
10314057	4.6909647 9.602055 -2.807467 -1.8691499 -3.927605 -5.9538045 -10.970002 -2.3070188 -1.7923555 2.4429922 6.6741276 -5.055873 2.298473 10.083089 1.5243137 1.8558334 8.5203905 3.6038773 -4.6864095 5.474329 -1.0682036 1.8339334 -3.1576777 -5.983727 -3.959257 -3.3278291 -0.30761713 10.412016 -3.7156482 -2.9508946 -0.5043944 -1.9714522 0.5321478 5.6272206 3.688825 0.8468869 1.0860649 3.35525 -0.76611644 -1.2025825 -2.4613 2.0968394 5.6333203 -3.6178124 0.22077544 -5.521012 2.4470315 -2.9851491 -0.2722211 -0.87803996 7.0647764 -4.9312415 1.9411558 1.9682579 -2.9352775 0.41638595 -2.884972 -1.4810402 -4.2778444 -0.61032164 1.4644632 -0.94466 -5.473281 9.429897 -0.2691626 -1.6434565 -1.6752174 2.9277015 1.5797427 -0.086051 -1.7325819 3.4638815 -2.4579427 -1.0811524 2.408187 -3.6425836 -6.3445454 11.457893 8.498202 9.482014 1.9219148 -4.7058268 0.6886415 8.012863 -0.53926545 -5.478133 0.5930661 -4.0649767 11.008325 -5.040112 -0.2740871 -1.6557925 -0.5726997 2.2150407 -3.7079828 5.131425 -2.3679552 -0.012857303 -4.779105 -1.7366107 -0.66715634 -7.9324856 -7.519264 -1.8249854 4.6724687 3.6067634 0.83375204 -10.315 -2.2137496 6.095163 -0.5496412 -2.657245 -2.8844762 -1.7581979 9.237842 -3.7207942 -0.41012502 0.33661017 3.285519 3.7870247 1.1965594 -1.0587943 -5.556652 -0.6398322 9.376823 -10.53874 9.064928 2.4763544 2.7587647 5.3319097 2.5170188 -2.8829467 -10.131067 4.4697757 7.7571197 2.8022816 1.2288058 -0.09467563 2.637365 7.6001053 -2.7790663 -0.6397699 1.0548866 1.0046959 5.990128 -2.898528 -4.6667213 6.50513 -3.1991005 2.7108078 2.3232715 -0.102806844 -10.495898 0.95887727 0.8161721 -1.2109586 2.130407 3.6423779 4.4386706 -5.2586617 -4.6807075 0.29492205 -7.071674 -1.9678984 -1.4759203 -2.7788064 11.215379 5.2833753 -6.42914 -3.4154844 -1.9404575 1.7438191 4.843192 -0.19761303 1.3662649 -0.9317895 1.6904931 5.6033974 -2.536957 4.9727297 2.5558555 0.31685704 -5.7369413 -3.6259296 4.3181877 -4.8467536 -7.6470366 4.215619 -0.26991215 2.5020945 8.435956 1.4743742 2.0981708 -4.5220184 -3.3919704 1.366503 7.3905964 -3.404171 1.7856512 3.1033344 3.9949193 -3.617878 2.253731 3.882364 4.538019 3.6543312 4.3703756 -3.3526309 4.2908816 5.6750913 0.7439407 3.5270014 1.0737327 -1.6268849 4.843856 0.38787577 0.5863745 -2.3579595 -1.155643 0.16047023 7.5692906 -9.286523 -2.4978724 -3.7686825 -7.0757904 -4.5763 3.7545083 -4.33323 2.1464741 -1.2550879 4.524975 5.88965 4.4370894 -2.2504137 1.5937538 2.6027799 -0.9320376 1.3698221 -1.0639975 -2.3150942 -0.090739876 -6.085317 -5.4742303 1.3629662 -6.264627 -4.192905 2.133856 3.868529 -3.2814376 0.98404694 5.319113 5.4043674 1.9881308 -3.9343922 -1.0582678 3.2417598 2.849205 -5.6057553 0.43463123 -5.5828204 -2.1235766 -1.8562329 -7.1982284 0.3443507 -8.174863 -2.135089 -2.1322553 -0.04884516 2.855185 3.0236778 0.8679129 -3.5676699 0.3497913 9.416315 6.240975 -5.1119075 1.5010952 3.4677775 -4.925034 -4.8598566 -11.857404 -4.5724406 -7.719498 4.3502636 2.0619607 -3.6849878 -0.15519643 -0.6735021 3.9222472 -2.6344523 0.8877424 1.4926904 10.802526 -1.1622165 2.6312714 -4.89607 2.7304146 -2.9007235 -0.38653213 6.221735	Akuammicine is a monoterpenoid indole alkaloid with formula C20H22N2O2, isolated from several plant species including Alstonia spatulata, Catharanthus roseus and Vinca major. It has a role as a plant metabolite. It is a methyl ester, a tertiary amino compound, an organic heteropentacyclic compound and a monoterpenoid indole alkaloid. It is a conjugate base of an akuammicine(1+).
119404	-1.688248 3.3992434 -3.9408243 -0.25394973 -0.15894514 -4.225311 -4.2355194 1.3272496 -2.7945437 2.258064 2.1445913 -6.868802 -0.025900856 5.844747 -0.17256948 0.42204565 3.149591 2.9060352 -5.6243916 2.1935482 -3.9785633 -1.7652447 -3.721513 -5.707723 -0.45924768 0.9447086 0.30506912 7.2666287 -3.568315 -2.249683 -0.40543073 -1.8226831 2.1757455 3.0334723 2.0657022 1.051967 0.12252425 -1.3732287 -1.787118 -0.2963233 -1.1849399 1.2327207 2.1664178 -1.1664833 -3.0169327 -3.1304736 4.4431167 -0.11491039 0.21056405 2.8082178 3.5941045 -0.34672657 1.0775818 1.7177156 -2.9676332 -0.08709785 -2.1574757 -1.5848101 -2.4597244 -0.41323793 -0.6562424 0.24588901 -1.5125154 2.960646 -1.069036 -0.28031892 1.3909594 2.3453496 0.3895766 1.3136464 -0.82599264 2.112723 -0.7500721 -1.2019229 1.0547886 -3.579853 -3.3043644 7.848212 5.398486 5.0638714 0.44792396 -5.084988 1.4159086 3.8714435 0.15185905 -1.513439 3.5572164 -1.9155738 8.495319 -5.2396326 0.14356264 -4.6173253 -0.81331176 1.260396 -2.733889 4.015724 -0.7424986 0.014835626 -4.5831447 -0.3338426 -2.3402514 -4.051064 -7.374664 -1.2812536 7.6204166 1.3076708 -0.090061024 -4.063685 -1.1933656 5.5497627 -3.2755816 -3.761236 -3.430185 -1.285006 7.909222 -3.9370987 3.053963 -0.037860334 3.8154306 5.263504 -0.43618214 -0.7410702 -6.5234413 -1.9594454 7.2797594 -6.162947 6.930104 4.6876554 1.051071 4.3991175 4.744394 -1.2890245 -6.50442 3.3509247 7.5936427 1.9650683 2.4797437 -0.81124914 2.6167495 4.628401 -0.7528604 -1.757591 1.2119112 5.380823 7.3491497 -1.1577258 -2.0263338 4.460167 -4.1715746 0.20793921 4.504484 -1.8053073 -9.716086 0.012247622 -1.1282173 -1.2083713 5.7945337 0.93664503 2.4235358 -5.5833807 -3.1268647 0.6561643 -8.258619 -2.3340318 1.6594974 -4.7456484 9.693299 3.8316054 -2.6582103 -5.5553837 -2.443644 1.1639866 6.4370804 -2.5024524 0.4100545 -3.3641334 1.2872689 3.9565694 -4.9702415 3.2216508 3.2574232 -0.051930636 -4.6295795 -2.7235131 4.7195997 -3.2999594 -0.66220003 3.0506265 0.701523 0.60592777 6.655834 0.28910923 2.7774222 -1.7419964 -4.669688 2.2446175 1.7407649 0.53943133 -0.21898654 0.48813146 1.7236576 -7.389286 2.2271662 3.2982988 2.2985556 2.6333804 1.7303557 -3.3009117 1.4509226 2.833176 2.6246076 2.5725682 2.410692 0.7642001 4.657091 2.0543358 -0.12730792 -0.8918739 -3.361977 -1.7168474 4.9315844 -9.4729805 -4.438401 -2.9914284 -6.09651 -2.5599427 2.9318235 -3.5360684 -2.284998 -1.7404174 -0.75826013 3.146979 2.436407 -0.16617644 -1.2554038 0.3294955 0.27008283 0.82765234 1.9532967 -1.599274 -0.22254321 -5.6949706 -3.9613113 0.7067739 -1.5378714 -3.403143 1.8923628 0.5450498 -2.3927379 1.3793803 6.481175 5.002077 0.40131056 0.81436825 -4.7047734 2.8988879 4.093944 -5.849136 -0.65691257 -4.325522 -2.8027744 -3.3011603 -6.742052 1.7056551 -6.9582925 -1.1902996 -1.0747743 0.78742397 2.862749 4.458567 1.0108843 -2.7848876 -2.5272808 6.4453793 7.522406 -4.5167646 1.0864823 1.5225129 -2.75696 -4.055751 -8.932551 -5.5443997 -5.3192635 3.868204 4.131592 -4.773743 -0.18559064 0.15713185 6.5116806 0.4522522 -0.20015253 -2.2237349 8.211031 -0.708685 0.68164194 -4.799971 3.6599126 -2.1148977 -0.7584581 3.7573607	Maculosin is a homodetic cyclic peptide that is a dipeptide composed of L-proline and L-tyrosine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide, a homodetic cyclic peptide, a pyrrolopyrazine and a member of phenols. It derives from a L-proline and a L-tyrosine.
70679205	4.695954 9.525169 3.2688613 -14.040014 6.767662 -12.648771 -4.019791 11.320708 -9.242362 5.8061547 12.928757 -18.869629 0.7310296 0.091584474 -2.443052 -8.907994 -6.3414607 6.6195 -21.990755 1.3744553 -14.331634 -12.382857 -3.448171 -22.694836 -8.837671 15.9858465 1.0651846 17.6683 -11.293487 -14.41324 2.0351899 -10.810198 -3.4908373 12.201925 15.152074 13.1740465 -9.551875 27.894863 -6.662464 13.280342 -6.5026283 -16.027718 -4.0237255 -5.7737603 -21.70023 0.83561236 -0.69829917 4.6551275 -0.6628232 10.663663 16.201027 4.112386 12.948013 8.030021 13.16547 -13.978429 5.0275517 -1.3238955 -2.2013001 -9.067374 -2.421094 -22.001896 8.503866 23.603714 8.771403 2.7235124 1.9347181 -2.8256369 5.0159903 -5.044706 -1.4751048 1.1406552 -11.938912 11.205047 -4.2154665 2.481589 -7.6121693 9.746285 2.9584844 7.026812 -13.284538 -3.5495155 -0.3926006 12.200268 3.7402024 -3.7900655 10.9812765 7.7742147 25.365244 -8.082978 0.28031364 9.570879 10.738147 -3.207243 -0.71674854 3.358252 5.2703624 1.1024098 8.6131315 15.579095 11.485698 10.279998 -8.3000145 -2.1520953 -16.637163 5.55178 0.4481216 1.5064057 7.6638484 19.80988 -13.042691 5.2396092 -18.36465 -2.5318394 7.5235524 1.600788 -3.3174925 7.4529634 10.896064 18.15983 22.510717 7.6638937 -17.824339 1.579254 6.6773787 -32.05124 18.68625 25.339437 1.488081 13.18793 22.684206 -11.8372135 -10.32974 9.2246475 13.207182 -4.084605 8.453104 4.5787573 29.192715 -1.7447118 -13.207331 1.9588969 1.2729903 10.737179 24.15999 -29.186455 -6.2510996 22.380836 -16.877563 1.938907 7.7308784 -0.80606544 -18.770718 6.442288 -9.360571 7.34921 10.035354 21.281046 28.574057 -2.28775 -16.923653 6.6275105 -13.790751 -15.787944 15.652776 0.47393453 12.5432 17.04242 -9.019697 13.77921 9.678297 21.843065 -0.9123542 1.3592491 -5.7864466 -3.602539 31.156918 13.101807 -23.171463 -28.585596 2.7284842 3.6473844 -10.358413 -0.56583977 14.6841135 8.769805 -5.4480553 3.2765553 9.4728565 18.042112 9.225194 26.274836 -5.61575 -4.562251 -0.82221484 1.3411167 0.6668494 13.588471 7.511979 2.12062 -13.801233 -2.138774 7.310009 7.2766876 6.626111 -11.343619 1.2969856 0.47098267 3.4532192 2.9517312 -5.504848 -4.432632 5.3569546 -13.865554 -3.9419498 2.4059215 -12.694736 1.9188404 18.550262 -6.5219455 -6.7965136 9.317684 -9.037076 6.3966846 -32.56379 -0.28306198 -10.449024 0.8390071 -11.48741 15.084032 1.8097274 6.4692426 -12.178571 -9.341678 5.8577023 -1.4728265 20.357483 0.37693682 -9.503172 1.4498053 -1.7320925 -3.4910605 7.9224772 -7.4088054 11.183764 6.4223194 2.3072727 -4.7358375 -6.234926 12.540113 9.812016 2.5440505 1.2419726 5.924396 1.0729868 -4.804564 10.001293 -13.452229 -12.068273 -6.815225 6.1748805 -10.4614105 -1.8614215 -8.830978 14.813862 0.6953672 2.5167942 -10.980253 15.229475 -7.575665 -8.913488 -6.5900326 3.3714023 2.603839 8.238103 20.346216 -6.116629 -9.801363 11.883958 -7.7522864 -7.1137304 -3.6048918 -7.3090534 -1.7890834 19.041609 5.458139 2.883345 -0.4040022 12.095756 8.236727 18.42933 6.1578226 13.32106 -6.5908036 6.828977 -17.292557 2.7270656 4.4388833 9.288033 11.329842	N-icosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
11313	-5.2773743 7.845795 -12.181125 -2.6386204 2.5609212 -20.132772 -18.906721 6.3922243 -10.886626 12.575325 16.118435 -20.992563 -0.34145868 16.965689 13.782461 -5.12069 6.103497 -1.5979795 -29.136425 9.086264 -14.054493 -3.0349424 2.6022663 -10.786778 4.201308 -4.946012 -4.2365565 12.831928 -11.616911 -12.324016 -9.318264 -0.35050252 6.0334845 8.279302 -4.633537 10.877759 -1.733347 5.843977 2.5702453 0.2545617 -6.2042947 5.3330207 -0.59051645 -3.199679 -4.4921255 -2.640539 21.876207 -13.029909 -8.463376 8.1524935 13.312731 3.1578965 9.469245 9.197352 -3.391531 0.6133943 -16.003313 -9.175427 -13.433269 -3.8516803 6.3874516 0.60839844 -2.2008505 -3.6559792 -7.5565763 7.3349876 0.8991255 6.4203906 -6.1167355 8.324622 6.6294246 -1.7468078 -7.108389 2.0115724 -6.5952525 -7.5079494 -11.318182 12.962326 22.261536 23.5259 7.3970275 -14.618692 -4.8145175 4.919324 -7.582049 -2.1407466 -0.75283813 1.0389212 15.989643 -1.7926935 -0.8181057 -15.880228 -9.6293125 2.161504 2.7360811 5.4248147 9.654853 -7.894133 -14.293158 4.348434 -11.7619505 -4.5007653 -15.12297 -1.5649745 11.8671255 -2.4488034 2.8619974 -11.995508 7.5208197 1.7529743 -20.41382 -1.369625 -8.873865 -7.534877 18.204378 -4.4551406 10.825666 0.40015265 -1.3473206 18.060122 8.398501 -8.944364 -14.212188 -9.095679 20.217306 -7.13863 9.913719 13.47425 2.1789699 7.0652857 11.323434 -0.09876139 -10.463493 3.996894 8.145561 0.20060949 -3.7101228 -20.098795 -0.4770321 10.935449 -10.413989 -3.834225 0.9679467 4.8490787 27.920961 -5.7470317 -7.7968345 6.198127 -13.811225 -0.67857814 25.386993 -17.173248 -20.145548 -2.989679 -4.575414 1.849049 9.031968 -1.2430388 -0.379179 -11.071768 1.2857766 -2.5410192 -12.575628 -1.1943978 17.679089 -8.408784 21.414412 6.4965134 -7.3908014 -11.491325 3.5041354 -1.6626157 16.818586 -2.7478628 9.488486 -2.4326427 15.542231 0.8215359 -11.754732 -3.2814035 15.882589 4.19162 -9.59318 -9.343203 7.5900373 5.060322 -15.737213 7.924139 -0.15629834 -1.5806007 22.603292 -1.7707803 3.4233835 -0.6095984 -18.772406 -6.111648 8.875743 0.17846276 -5.0301533 -9.072793 -1.0734138 -31.923021 7.7003837 6.9913363 5.8092046 7.5363455 1.7917292 -4.4239283 22.241982 9.154386 -12.468716 23.754442 3.4957175 10.266915 12.119638 4.9598875 -2.3322973 9.322672 -6.071811 -9.83785 0.04624915 -27.452158 -13.059252 -7.223304 -14.686817 -1.6858065 20.647997 -9.146187 8.184084 -9.175854 6.7609496 25.937038 3.4984906 0.23941076 -8.3706455 2.8877892 -5.639589 -1.5994993 3.4269233 -3.735446 5.3598256 -18.727467 -7.0823545 4.2055664 -5.5199823 -4.673523 16.418941 -3.3418698 -5.9966207 9.898874 0.06107417 14.6108 12.722085 -0.67399156 -14.862211 2.5457432 5.5388947 -11.237333 6.3051195 -14.623487 3.2843838 -9.252866 -9.453019 11.598363 -16.211456 -3.9293768 -7.5560303 8.850468 -0.3535883 15.766746 5.944661 -4.3428082 2.6331806 27.624 25.814474 -12.342831 11.843679 13.070047 6.136957 -1.5508735 -16.714394 -23.964634 -11.576506 15.660572 16.758799 -13.620112 19.112795 -1.9430721 10.080638 -0.2896958 7.967906 -1.7007986 17.308027 -7.0767064 5.095668 -6.9964123 1.536985 7.760933 7.248677 6.6058803	Congo Red is an indicator dye that is blue-violet at pH 3.0 and red at pH 5.0. It contains a 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate). It derives from a 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid).
11652416	-0.6852924 5.265498 -0.8563957 -3.5035224 -2.3327692 -7.6009116 -3.9793265 3.2578666 -6.2007513 5.5602555 6.6894016 -5.6833067 3.8481898 4.315693 2.061169 -3.0482981 4.2505956 2.4843338 -9.320768 3.3347678 -3.9320126 -3.8720117 -1.3311462 -7.021799 -3.486606 -0.18337074 2.7449565 10.275019 -3.8437915 -3.842958 -2.2857478 -3.7126951 -0.931167 2.9990396 5.938263 4.70857 1.6221362 4.0911727 0.50403935 2.7747855 -0.7822714 -0.875237 1.4106591 -3.0844533 -4.590483 -1.0927896 4.0056696 -1.3192763 -2.1117516 4.2215476 7.467609 1.6483009 2.9986196 1.9315141 0.18203276 -0.42730477 -4.144808 -3.2627573 -1.5647849 -0.700717 -1.9015833 -2.523958 -0.6144802 4.854751 -1.7781317 4.1958976 1.9979253 0.37317696 4.306015 -1.1029755 2.2634969 3.9728205 -3.8388157 2.1005785 -2.5831287 -1.0172018 -6.870191 6.387856 3.2271976 5.8107123 -3.5420666 -2.8065827 0.7243274 2.886573 1.1623515 -2.9091702 0.51312363 -1.1457334 8.051134 -2.4608421 0.22115673 -0.37220782 1.8279598 1.7419674 -1.4986883 -0.010849398 1.4090747 -1.7967142 -3.399774 -0.5663655 3.0922623 -2.413194 -5.468734 -4.6608787 -1.1452944 0.9380305 -1.042365 -3.205711 1.4102647 2.93943 -4.2011924 -3.010121 -8.005936 -1.5275742 1.9644225 -1.7058886 1.6967145 3.2410672 1.8128372 6.307231 2.829672 0.19141808 -1.9602566 -1.9369653 4.7479506 -9.837496 7.0673885 7.822234 -0.9096566 2.2077134 7.2701364 -0.96485096 -6.2848434 3.0412364 5.206787 0.2673615 -0.9523288 -1.4844127 8.18799 3.1235735 -2.145178 0.5116485 -0.7841643 5.4004145 8.385858 -10.117124 -0.80506694 4.0713124 -5.9313617 0.7829943 3.7150826 -2.3733332 -9.597907 1.3089972 -0.45032105 1.1158227 3.9006238 4.142894 5.697434 -5.090525 -6.8190885 4.114336 -0.21237984 -4.6897154 4.5517683 -2.5617232 7.381201 5.630811 -4.023563 -0.33285153 -0.15747628 5.6348553 2.8421774 1.4412098 -0.86521757 -1.9171066 7.805434 2.3466651 -5.1101656 -4.399991 5.5664506 -1.0486652 -6.885357 -1.4681963 4.096165 0.11448736 -6.4124737 1.5494338 1.0765644 2.8135412 6.5043736 5.695326 1.8796048 -2.3621814 -2.0216353 0.9853902 6.0810304 1.5930094 1.9946909 1.2023737 -3.046398 -4.824876 2.5622516 2.8219311 1.2473632 -0.9497992 1.2806035 -0.26482835 5.570087 2.9476457 -0.9075409 3.0875547 4.0207877 -3.7278514 2.9099696 -0.7501082 -1.8851852 -0.84406483 3.3915677 -1.2556578 0.1980104 0.82552236 -5.7492113 1.6229109 -8.828421 3.2067938 0.28738728 0.2730335 -3.4281216 1.6803184 2.2899766 4.773265 0.030047817 -3.590054 1.2837398 0.64414656 1.5384259 -2.377377 -2.360079 -3.1463284 -0.70056206 -1.2471513 0.15638953 -2.9375763 0.33818054 -1.299248 -1.2366999 0.5244508 -4.646086 3.4387047 3.3355546 4.4499016 1.557823 1.2714099 -1.3080199 -1.987158 4.9996076 -4.6441307 -0.28786305 -2.6624033 0.5582526 -4.6932135 -3.3878942 -3.1077797 -2.7457137 1.2869217 2.5375655 0.51982665 3.470625 0.8393755 -2.6748023 -1.7846525 0.9371952 4.7394433 5.127308 0.64722615 0.77634495 1.7346083 1.6335274 -2.0224218 -8.407968 -0.9897618 -5.228236 3.5498753 4.85802 -0.27514225 2.5097394 -1.2179769 5.4298015 2.818376 4.0944233 1.5799586 4.2997346 -1.8615543 0.7637486 -2.7750177 1.3446281 -0.36928046 2.5840814 3.4254348	Oleocanthal is a carboxylic ester that is the 2-(p-hydroxyphenyl)ethyl ester of (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid. Oleocanthal is found in olive oil but it is not clear whether the natural product is a mixture of E/Z isomers or a single isomer as the two isomers readily interconvert in solution; most pharmacological studies will have been performed using a mixture. It has a role as a plant metabolite, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antioxidant, a neuroprotective agent, an antineoplastic agent, an apoptosis inducer, a nutraceutical, a Hsp90 inhibitor, a non-steroidal anti-inflammatory drug and an anti-inflammatory agent. It is a dialdehyde, a member of phenols, a carboxylic ester and an enal. It derives from a 2-(4-hydroxyphenyl)ethanol.
73427385	-8.024751 9.136084 0.4530738 -3.248463 -0.14297971 -32.790535 4.106169 0.37058377 15.234406 9.573009 2.1316378 -7.1047616 -14.232927 3.3978584 6.175178 -5.2200828 9.728438 -17.328465 -36.90728 17.06432 -11.565257 -27.74135 -18.166975 -7.7115974 -12.102655 3.2626333 6.5381365 11.135576 2.200499 -12.7687435 4.201513 -4.096293 4.3035035 17.140547 26.914747 2.9411337 -8.307209 16.428274 5.5077143 3.656756 -15.420812 9.630562 -3.9110484 0.08900605 -7.4141097 -2.924007 -2.3440275 9.338825 -3.541094 34.1008 13.203694 -5.4588294 17.38551 3.7014155 27.419271 2.0460515 -7.099164 17.088509 -7.741011 -2.7883875 9.693123 -8.752444 5.1556044 8.354284 -16.032448 6.5378046 11.9558935 9.555501 0.85372424 -10.946287 3.2157838 7.989223 -27.459965 4.762632 -3.9842303 -12.084358 -33.224308 14.59746 3.7087994 10.834955 -25.01003 -13.904264 -11.831126 10.27009 12.615099 -9.252323 9.17851 2.9842436 13.586689 -3.552586 -6.749296 2.911314 -2.3777666 13.085032 -8.71275 -6.049828 13.788556 0.46096936 1.5689163 -7.4867554 18.506924 -4.6183023 -22.247135 -1.5345522 15.33308 3.899406 -6.0884833 -4.197985 -0.14048631 11.096998 -16.072227 8.460463 0.45078224 0.026517138 23.1465 -16.93388 -1.2574292 13.758181 16.42734 14.072441 12.349165 4.8814807 -12.952937 -8.60033 13.458242 -31.991646 33.379517 14.165912 -20.953466 13.764594 3.5501597 7.9581547 -25.76422 33.188984 32.474472 4.510515 4.3051076 -6.9181395 30.655401 24.598192 -8.093178 -5.6388893 2.9664097 9.885743 33.2527 -15.258766 -11.465392 28.759783 -21.892817 -0.4807074 10.670665 7.164744 -14.072768 7.1720557 2.3769233 4.00224 30.43634 12.660501 31.979795 -10.667431 -34.66894 1.698658 -14.990154 -0.96397233 9.981004 -6.4436765 42.783604 17.564411 -24.236057 -3.3870852 11.699701 19.95616 13.326252 1.1662436 -4.052368 -3.15012 22.396694 24.45895 -7.9468646 -8.329374 -14.51353 1.8297951 -17.357288 1.0672622 1.1529648 -5.975008 -1.8313903 -11.318018 7.4072185 0.2563003 14.9006815 8.597451 8.027497 10.100764 0.70910853 8.503988 6.569429 2.3714423 5.3828983 3.948978 -3.301509 -5.8621016 8.72081 24.924131 5.4995933 0.08187825 1.4991724 5.0848994 0.97342515 11.670763 2.1936302 -4.8223486 -9.060782 -5.8604536 -4.743579 14.562573 -2.4977827 -2.2813163 5.2035837 -5.390027 -2.2731674 2.6196578 -6.596628 14.777072 -8.430385 -11.560792 -15.497011 5.3796988 1.5169212 11.335345 -3.5855744 4.716246 -1.571681 0.28237855 -2.2781484 6.0439544 14.35575 -4.420887 -21.108343 -10.505204 -2.5722427 2.7918468 -1.6721346 -5.788378 10.219373 0.8610196 5.4249773 -9.683952 -5.741762 -5.151474 8.933067 4.4831543 -9.563601 13.697119 6.6549454 14.438108 4.1031833 -23.259315 -4.5182414 7.515346 -9.805808 -9.859302 0.38519877 -5.4805946 2.4888997 -3.414451 10.174986 14.21994 20.813667 -4.061231 -0.24876171 -2.4518907 6.3800507 3.9529111 19.999273 16.084488 -4.4255366 -8.584552 11.861376 12.030217 -5.860017 -3.433241 7.59069 3.0022776 14.30409 -15.103037 -8.261945 -4.7196255 18.307856 3.6207838 13.120495 -15.220598 25.879747 -5.259778 3.3146272 -27.617222 -4.8398085 -6.2570095 13.045089 6.373002	Beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-DQuipNAc is an amino tetrasaccharide comprising a 4-deoxy-4-formamido-beta-D-quinovose residue, two 2-acetamido-2-deoxy-alpha-D-galacturonamide residues and an N-acetyl-beta-D-quinovosamine residue linked in a (1->4), (1->4), (1->3) sequence.
70678921	-9.399189 26.425564 5.345802 -27.062376 -7.6939335 -65.44879 1.4394602 13.446047 24.990358 35.980686 21.858639 -24.437304 -10.123841 17.308834 24.299282 -28.826178 26.247036 -26.755194 -96.471535 18.970882 -19.468494 -63.496826 -47.517666 -38.683067 -34.75985 2.2455747 19.35689 61.33215 -10.4768505 -39.102673 4.037695 -10.533748 13.725442 33.429947 71.70918 16.138977 -16.122715 46.49085 9.134743 2.7377357 -15.642445 8.627115 -5.324953 -18.132662 -32.994358 6.911421 -1.5908254 26.83015 -8.306535 72.80916 46.277348 -20.397522 55.082916 32.63329 65.17922 -11.879049 -18.266445 24.77156 -17.238464 -26.590487 30.332445 -36.71477 10.482831 43.14842 -32.3071 14.636771 27.213896 -0.23768719 23.991138 -20.499624 15.285889 24.81349 -72.09407 17.39663 -12.932978 -17.686028 -76.23972 36.1634 12.352326 -2.8398955 -53.49326 -23.022324 -27.675516 21.058947 25.34466 -11.806543 30.692125 4.4764266 46.569817 -14.119126 -10.479551 14.270721 24.309355 21.912422 -13.960878 -12.082298 45.758186 5.354103 12.446419 -14.6795435 42.737362 -2.7892518 -61.13488 -14.631416 8.615848 19.616636 -12.575224 -8.233476 20.09251 37.70068 -37.65865 22.513975 -24.395367 -6.071102 37.73664 -36.363148 -22.572186 27.392208 44.780228 55.275806 50.7416 14.769407 -12.245232 0.1718038 32.244354 -99.192 79.84896 51.563305 -38.712025 51.55341 18.912638 11.4421015 -70.61399 73.76429 84.617874 4.896478 11.055405 -2.8412423 102.957214 65.87257 -39.40859 -4.3744626 2.6544995 36.516983 83.56975 -90.23916 -25.465302 65.896355 -74.976814 9.099024 8.013697 13.722477 -70.473915 30.784176 14.48793 7.173308 71.504944 65.28863 104.779594 -29.3262 -97.08824 11.543674 -41.052155 -25.92446 27.973812 -13.974216 84.468925 53.768124 -62.146843 8.311363 37.180965 62.785183 23.42743 5.452222 -26.751524 -14.128028 79.61094 68.92523 -24.030296 -28.851141 -29.149416 8.972335 -48.181835 1.0942068 24.100359 -0.6399314 -9.030511 -18.427856 14.479703 6.295216 23.689259 50.710186 21.69996 8.321217 4.117089 22.340246 26.262604 4.5463896 11.656642 20.836452 -8.716479 -8.022834 29.561615 59.17656 11.692146 -7.9015694 4.947641 -6.2823863 7.4198756 26.428188 -12.358778 -2.2080355 -18.298538 -34.218796 -4.298841 20.666182 -1.9538339 -4.630341 38.951424 -16.383236 -6.789346 29.902874 -26.903162 40.54033 -47.744595 -10.571835 -38.533817 21.371517 6.3272967 29.178299 -1.668273 15.529772 -9.162264 -17.57975 6.1214466 10.995615 39.799088 -20.345589 -55.764103 -40.211784 -6.2467933 13.193745 3.1211057 -26.465229 19.564915 14.503417 6.9092755 -20.569153 -18.834064 16.319431 21.051186 8.300209 -13.173254 19.855408 18.176065 15.735221 16.343834 -58.843647 -23.687073 2.3226314 -20.182524 -48.264484 -5.091486 -9.587394 11.300116 5.5163713 28.226564 31.745775 48.66798 -20.03345 -9.122658 -5.7370305 22.414118 12.51224 47.113243 57.674633 -10.861351 -20.733099 35.687454 23.31725 -29.042412 19.20629 -7.4222393 -1.1819552 47.528248 -32.511024 -18.076292 -14.307325 62.37471 26.39349 47.74673 -12.162684 65.642944 -2.9080236 13.217983 -66.59344 -8.092145 3.9330616 34.813107 19.825771	[alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate.
34698	-3.6796165 7.518083 -4.8845687 0.06317959 -1.870648 -16.836544 -9.3775 -0.8397431 4.906799 5.782029 8.63606 -11.694549 -4.297062 21.480902 10.594951 1.3802047 9.40174 -1.4720905 -26.107508 14.583838 -4.408182 -13.383541 -9.63929 -7.970195 -9.291189 2.2820313 -4.666917 18.10869 2.7469385 -4.81353 8.264283 -5.162023 9.931065 11.81586 11.795547 1.6758553 -1.4739594 7.5176077 -2.4907882 -6.9692893 -12.353077 7.8546576 1.1045508 -4.261891 4.533261 -12.938698 12.650707 -9.019735 0.16212 14.923231 12.065203 -8.135518 12.401915 4.255469 7.5967755 4.7136526 -10.3118105 1.3608283 -7.4494367 -1.9879183 -0.6079267 -8.615126 -7.9504895 13.792218 -2.4366455 -5.323202 6.645521 6.6194925 1.4062245 -2.5966372 0.11801657 2.538278 -3.4753911 3.7388713 1.0493551 -7.1499424 -21.301218 22.415653 11.268586 8.614095 -4.8436017 -7.7816534 1.6891971 3.1086738 1.6274391 -5.5368624 4.119962 -8.73908 21.220392 -7.589731 -4.678595 -7.866204 -2.2876945 0.028219253 -5.3747544 0.2500947 5.9820533 0.712871 -1.8986499 -5.397362 6.020615 -14.99462 -18.079628 -5.596792 15.348979 7.4556212 -1.4223775 -10.402078 2.6282299 4.900336 -6.4870806 0.3544253 -1.5482397 -2.593016 18.571913 -9.794569 -2.8089857 1.9333243 10.737186 9.720275 8.703404 1.6776555 -9.136017 -2.9851995 16.43039 -25.223372 17.839703 11.934625 -12.993117 7.761233 1.3459384 3.0615926 -17.893888 8.416431 24.384567 9.929882 5.1316442 -4.8529263 7.2841616 16.022177 -6.0049105 -0.50724065 -0.15640005 6.9674587 16.74734 -10.277812 -4.857366 7.5309687 -17.3672 1.8439195 12.03483 -2.8624575 -19.790838 4.741332 -2.0234785 5.630518 18.053186 2.6900914 7.244171 -14.245182 -15.934743 0.18890093 -8.062157 -3.680623 8.587782 -6.2308545 26.770742 12.177115 -9.236916 -9.909074 2.253422 5.754727 13.110866 -2.8609948 -1.0873573 -2.625195 8.599422 10.337251 -6.6319275 6.862567 -3.2972982 3.0961819 -17.353289 -6.899805 6.775857 -3.110402 -3.0696843 -2.0538685 3.1878648 0.5824773 8.819692 -2.3425524 2.9578416 4.315909 -5.5596623 1.3272276 7.4218564 -3.705091 1.9185734 1.3563962 6.37168 -8.722871 6.970491 13.915895 7.8070993 -0.54348385 -3.4072187 -4.073164 4.136855 7.269451 1.2031316 2.786132 -2.0138235 -7.530683 2.8681762 9.799779 2.0359948 3.79588 -2.3910377 -5.8858113 8.1656065 -16.020761 -8.373126 0.8059925 -9.035347 -9.440487 2.3919976 -3.6877408 2.7903795 -4.507344 7.697721 10.4599905 8.606941 0.62647647 -2.369711 3.8400698 -1.1314671 4.1299515 -7.646186 -6.577987 -2.9053621 -15.350414 -10.907968 1.960527 5.53076 -2.1800952 8.003935 -2.706101 -8.052245 -4.2988405 5.916437 11.937832 4.182009 5.94458 -3.0527444 5.731807 6.0963984 -14.580426 -4.333166 -5.1157975 -8.588939 -8.921695 -5.1939178 4.265479 -11.064104 -4.998275 -2.0688653 3.066127 5.95771 8.969818 1.1779616 -7.1248965 3.053009 11.341011 23.226786 -2.5453353 6.396616 5.1878543 0.7040442 0.886853 -16.78273 -10.48817 -8.357278 13.830757 11.660631 -12.859216 -3.319957 -5.6430187 14.213359 1.1231359 1.337074 -2.2244492 20.186653 -4.1629934 6.826903 -16.035646 1.0771198 -6.9043508 3.196947 10.299272	Teniposide is a furonaphthodioxole that is a synthetic derivative of podophyllotoxin with anti-tumour activity; causes single- and double-stranded breaks in DNA and DNA-protein cross-links and prevents repair by topoisomerase II binding. It has a role as an antineoplastic agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a furonaphthodioxole, a gamma-lactone, a beta-D-glucoside, a monosaccharide derivative, a member of thiophenes, an aromatic ether, a member of phenols and a cyclic acetal. It derives from a podophyllotoxin.
5281908	1.2711663 2.7556036 -0.20283847 -1.1353937 -2.5701482 -4.282413 -2.427914 0.1748349 -2.997761 2.8747764 3.6758454 -2.205643 3.0609388 0.8898957 0.9960164 -2.0092118 2.6313972 0.43999818 -4.954922 2.3340156 -0.07652289 -2.46828 -0.4933598 -3.8433561 -2.731714 -0.5228753 2.7270854 4.139131 -1.7926041 -2.9669166 -1.7680573 -0.2270064 -0.05869451 2.4274695 4.204667 2.9621727 0.5970287 0.6691545 1.9493197 2.3183 -0.08164419 0.4143145 0.0849385 -0.1827354 -1.351104 1.3695687 -0.26662377 -0.59861577 -0.87074816 -0.9120411 3.294396 1.214737 0.31218478 1.9405087 0.29467285 0.66097087 -1.6082548 0.41262394 0.9656719 -1.6185433 1.3618515 -1.673713 -0.9165738 2.7241166 -1.5445307 1.7048472 1.9608282 1.0109931 2.0736701 -1.7397635 3.7732413 1.8801881 -3.4677784 -0.95578593 -1.3341808 -1.4782813 -4.0898695 2.0722044 1.1267458 2.2842436 -1.3790661 -0.84764636 -0.33574438 3.570784 1.0755832 -2.0034919 -3.179785 -0.49253252 2.3740077 -0.43873355 0.32243884 0.1079282 2.266696 1.8866892 -1.2327788 0.25287485 0.12637152 -1.509001 -2.108625 -0.22930649 2.4602385 -1.9678609 -2.6446645 -1.6537485 -0.52352214 1.1499254 -1.9413811 0.28324807 0.43993935 1.2901993 0.4404706 -0.21541396 -3.6278658 -2.707961 -0.56288725 -1.0084326 -1.5345819 2.994765 1.2253932 3.0625324 1.5870533 -1.1261368 2.4667232 -0.33462888 1.01905 -3.4244258 3.5361762 2.5112858 -1.7445545 1.5407946 1.1319482 -0.29144707 -3.2869627 1.5914656 3.1310878 -0.64779854 -0.39103445 -0.35233736 5.285815 2.0114903 -0.115743645 0.5252294 0.18767895 2.1643133 3.7998114 -6.236124 -2.2858167 2.0209138 -0.6669638 -0.45170498 -1.7080729 -1.0044519 -3.2261689 1.9023324 2.4635944 -0.8395761 1.0479652 2.4788766 3.6743307 -1.1655744 -4.0163445 2.8597343 1.1929379 -1.1902345 1.323535 -0.98247933 3.7409465 4.0465612 -1.814172 0.062219508 -0.6351042 3.5279717 0.8402747 1.4557244 -1.234062 0.84944504 4.24013 2.3609197 -0.31913382 -0.9575503 1.9449565 -1.1979018 -4.6761746 -1.2086974 1.0924433 0.44335297 -4.241074 -0.45195475 0.26081324 0.4516103 2.3898118 3.3828733 2.4647198 -1.6527965 1.0060632 2.5365 4.695051 -0.7890006 2.133137 0.81810987 -0.16575933 0.9833944 -0.23296961 1.4167 -1.2560835 -1.228881 2.2499986 -2.3099835 2.689533 -0.07379392 0.4665738 1.6575522 2.0427885 -1.5496612 3.8436766 -1.1454355 -0.33117706 -2.8422348 2.6309416 0.04622226 -0.2326023 3.0631151 -2.0883536 1.870994 -3.5354304 1.3614128 -1.6860441 1.4746698 -0.4322822 1.767509 0.8783791 2.045124 0.10186953 -0.9422472 0.8064617 -1.2345667 -0.69932663 -2.0467453 -3.089989 -3.2717686 -1.5031031 0.3102428 -0.7537611 -0.907877 -0.52941865 -0.15725006 -1.5027547 0.055647776 -2.4043448 0.9935997 2.3906226 1.3134938 -0.8834463 0.67165005 0.16571423 -1.2677022 2.423199 -0.416219 -0.81805855 -1.408521 0.24861746 -3.0343604 -1.8351189 -1.8908453 -1.7065036 1.2966133 4.081657 0.37916663 1.6894027 -0.95511585 -1.4928308 -0.18321934 1.3708562 1.8164543 -1.2109203 1.5588304 -0.68647707 1.5280094 -0.27172065 -0.9643225 -3.5951183 3.6569207 -0.061114755 0.08446109 0.30116165 0.65105504 0.1527417 0.70053345 1.4331595 2.2940762 3.2716725 -0.07537882 0.1194008 -0.08746135 -0.5513609 -0.53407365 -0.2916237 0.928979 2.7835116 1.5480509	(2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid is a monocarboxylic acid that is (2Z,4E)-hexa-2,4-dienoic acid in which the hydrogen at position 2 is replaced by a hydroxy group. It is an enol and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (2Z,4Z)-2-hydroxyhexa-2,4-dienoate.
31241	0.97228384 1.7137853 -0.19638866 -1.690069 -0.5961105 -1.4702543 -1.9829682 0.9591699 -3.9457932 2.1234531 3.482422 -4.2779927 1.1250917 0.91069734 -0.8541661 -1.9377795 0.6062167 0.26470193 -3.6536655 0.26805633 -2.4204764 -1.2609744 0.14149421 -2.615324 -1.5936627 0.62421244 0.6182971 3.3307786 -1.9210742 -2.239159 0.0042199716 -2.2632542 -1.6843432 2.5999525 3.6041698 2.643733 -0.76594925 2.5047324 -0.34255275 2.229906 -0.26277214 -2.574676 -0.13456625 -1.1093718 -2.885405 0.3675257 0.16363701 0.32463664 -0.045070037 2.508755 2.3272152 0.9463022 1.3923845 1.7427033 0.3888077 -0.8698759 0.28971142 -0.8907367 -0.97062886 -1.0625674 -0.81244737 -3.3667445 1.3916754 4.673019 0.88514507 1.5773448 1.1673821 -0.06359631 1.3565521 -1.3174348 -0.0804538 0.1215274 -2.0219111 0.54172194 -0.5413904 0.35257077 -0.68843335 2.5289392 0.40383244 1.1734366 -2.3566768 0.07789837 0.20288537 3.3654432 0.68783057 -1.2720939 0.8816674 -0.34699193 4.158618 -1.2082099 0.96912664 1.6164736 0.6509113 -0.49225438 0.041168116 1.4471296 -0.097630285 0.58607477 1.0066199 0.74461424 1.2051888 0.8816222 -1.6674199 -0.6975373 -2.159591 1.5529627 -0.3735646 0.89518154 -0.09822799 2.099633 -2.6108131 -0.7091086 -3.2813888 -1.1394132 -0.0014803447 0.019713253 -0.34007424 2.7468581 2.2105489 2.803567 3.1035862 1.2505736 -1.1386688 -0.2612601 0.96254176 -3.912705 2.8715208 3.3977187 -0.04322827 0.78266853 4.2646675 -1.0236698 -2.25235 1.8935839 1.6397266 -1.0788801 1.1042721 0.6437345 4.1679425 0.25225148 -1.3810209 -0.064590156 -0.5206181 2.0431604 2.5737982 -4.013686 -0.8722256 2.111228 -1.3184534 0.29740202 -0.6534827 -0.23013438 -3.5679176 1.1003423 0.11491095 -0.71194094 1.4026903 2.1913886 3.3845725 -0.5544927 -3.186793 1.6928263 -1.0653514 -2.5972178 2.2546077 -0.19295473 1.8527936 2.5443835 -2.170575 0.70005536 0.400072 4.686514 -0.70426875 0.98441446 -1.7785106 -0.11297156 3.866366 2.3540854 -3.0503318 -5.042718 0.7004508 0.60807914 -1.7647359 0.7591584 2.7104974 0.5351341 -1.047368 0.17064048 1.8670262 2.2051134 0.60528046 4.0744066 -0.34825182 -0.44189513 0.5669683 0.20716466 1.4633095 1.3730032 0.9381201 0.61924964 -0.47019824 -0.4798861 1.0201023 1.7731057 0.5235337 -0.370377 0.33271417 0.20927314 1.4982046 1.1236702 -1.202425 0.019416742 1.8384212 -2.2587957 0.35690472 -0.4869774 -0.41652328 -1.3446033 1.0853153 -1.3719677 -1.7843057 1.2707485 -1.8000553 1.5095085 -4.5129576 1.4031436 -1.7937837 -0.037938975 -2.3978407 1.8717949 0.034698054 0.18520074 -0.67447084 -1.6070632 1.999474 0.1495417 2.3511374 -1.167237 -1.2813395 -0.8621786 -1.6001273 -0.1344912 2.146549 -0.6667497 0.9056536 0.8879843 0.015359372 -0.48264575 -2.2501469 1.5317494 1.4871781 0.17023271 0.077940956 1.0051184 0.76607645 -1.7314007 1.8441339 -0.4562216 -1.2825152 -0.39715323 1.1216166 -1.0226576 -1.4499696 -1.9034032 1.3594588 1.3221344 1.4206152 -0.98554045 3.0429564 0.18814144 -0.17380752 -2.7198484 -0.32576668 -0.19134708 0.8238098 1.525603 0.37385494 0.6216122 2.8796363 -0.99847937 -2.9019573 0.6285777 -0.8990685 1.7669456 3.286607 1.4362146 0.24111678 -0.92710835 1.8819126 1.9782193 2.6962523 1.3414104 2.3286479 -1.5163542 -0.22791384 -2.5558352 -0.1138665 0.17002821 -0.011874691 1.4294044	2-ethylhexanal is a saturated fatty aldehyde that is heptane in which one of the hydrogens at position 3 has been replaced by a formyl group. It is a metabolite of the plasticisers di-2-ethylhexyl phthalate (DEHP) and di-2-ethylhexyl adipate (DEHA). It has a role as a fungal metabolite and a bacterial xenobiotic metabolite.
439691	0.061692767 1.2467374 -0.9618702 -1.388305 -0.5313801 -2.303113 -0.6087171 0.97376513 -1.6250246 0.22439104 1.5977246 -3.5551336 0.31496584 -0.2827807 -1.2864177 -1.0329788 -0.78699625 -0.6500933 -3.5009942 1.5752772 -2.0464716 -2.1283462 -0.3399911 -2.0051048 -0.74597836 0.50515497 -0.1392739 0.54809844 -1.2688648 -2.2855675 0.37520677 -1.2503278 0.31233972 2.0709393 1.5766646 1.3670789 -1.0864965 1.719517 0.86743766 2.2591076 -1.1588225 0.18166663 -0.7303151 -0.636965 -2.4451606 0.37026238 -0.5255887 0.732956 -0.7199729 1.9180732 1.3479043 0.6368009 -0.34666604 1.3770822 0.62594795 0.31224555 0.4514645 -0.013476253 -0.5210146 -1.3185638 -0.764773 -2.3502724 2.1032133 3.4263902 -1.4763898 1.4886979 1.4388903 1.101841 -0.54882705 0.95994055 0.32146853 1.2672945 -2.0962682 -0.60162646 -0.94143045 -0.3051973 -0.73578393 0.9041664 -0.001686275 1.6931539 -1.8293614 -0.5790676 -0.35455137 2.0490115 1.418578 -1.5331702 -0.3029489 0.8307209 1.8709414 -0.026791915 -0.15661624 0.23352751 -0.572292 1.0663629 -0.21251416 1.3334227 0.3844657 0.0052459985 -0.99351716 0.11389076 1.1633388 0.23402572 -1.0593406 -0.8688662 -0.65928423 -0.5767065 -0.17794496 0.66552 -1.0083287 0.35287 -0.5681287 -1.3884814 -2.0485928 -0.47816044 0.09393287 -0.16326022 1.1927102 1.8582783 1.3731974 1.7984991 0.3868342 0.18657741 -2.1661644 -0.2741732 0.65770614 -1.1162597 2.3563454 2.388476 -0.2580033 -0.4012884 2.9483101 0.40823314 -1.8127046 1.6882857 2.2984514 -0.029674992 -0.24719404 0.4639383 3.764181 -0.13623022 -0.59365183 0.22674495 -0.47559366 1.1221204 3.1529 -3.0280707 -1.5435822 1.749969 -0.94856924 0.9748447 0.26901168 -0.4555964 -2.5932631 0.78965086 0.13632473 0.67571986 2.4589126 1.631826 1.6188799 -0.8078224 -2.007998 0.052044638 -0.7918202 -1.6858928 0.44807392 -1.8824607 3.7361987 1.7214882 -1.13022 -0.0536796 -0.21525349 1.9699947 0.79468554 0.3765273 -0.79439425 -0.21162874 4.2173905 2.146105 -2.2173877 -3.4279292 1.2592648 -0.8925789 -2.6464272 0.059222188 2.4887402 1.1877174 -1.303778 -0.49334484 1.4721632 1.0678128 1.7121567 2.1756651 1.0884686 -1.4252945 -0.15702736 0.48254 0.95119035 0.821754 0.4651238 -0.8251538 -1.594667 -0.6110929 0.5360958 0.9202881 -0.13397664 -0.23626208 1.3429003 -0.056725916 1.3976158 1.2235155 0.42984247 0.2972011 0.36399102 0.032794952 1.4497899 0.7325182 -1.4369006 -0.67110604 1.4587138 -0.122033924 -1.1296275 0.773299 -1.6854414 1.7863334 -3.8724105 0.4190666 -2.0630825 0.5443206 -2.011347 1.4462425 0.2048611 1.8590293 -1.3566195 -1.3613296 0.94593555 0.7803633 1.4591197 -0.3559074 -0.553438 -0.89579785 -0.16562788 0.3818829 0.74620175 0.35709208 0.09619719 -1.2946438 -0.30552638 -0.82843196 -1.5849432 0.115468234 1.7589194 0.8952124 -1.0882292 0.72758615 -0.6927175 0.16100322 1.6013172 -1.4272414 0.30758935 0.14712697 0.04383244 -1.4981141 -0.48063678 -0.52852273 1.2082794 0.3101978 2.0467205 0.28791296 2.0327842 -0.6002555 -0.5407003 -0.6271423 0.9708171 0.8145238 1.4988523 -0.24320455 -0.42183596 -0.10625577 0.23852637 -0.98013693 -2.0410557 -0.44404322 0.5119447 1.1359468 2.352891 -0.62615746 0.8783967 0.14714114 1.2901433 -0.11408803 3.4379096 -0.8746172 1.6823952 -1.6137494 -0.7072402 -2.4253488 0.038158223 0.29231524 0.7925367 1.4245762	D-alpha-aminobutyric acid is an optically active form of alpha-aminobutyric acid having D-configuration. It is an alpha-aminobutyric acid and a D-alpha-amino acid. It is an enantiomer of a L-alpha-aminobutyric acid.
71728399	1.5230205 4.829704 1.944481 -4.828967 0.13457185 -4.2758436 -2.489642 3.4013202 -2.7216167 2.3763971 4.119444 -4.8773823 -0.16420923 -2.333669 -1.498425 -2.220188 -0.043244015 2.485347 -7.2734447 0.55041605 -3.897319 -2.8528469 0.03796497 -7.240014 -1.8727577 2.9128268 0.69563663 4.529766 -3.5868983 -4.2460747 1.0258877 -4.0187182 -2.0660942 3.8427818 4.543712 3.7557993 -2.7613847 8.437191 -1.1164528 4.054927 -2.2341793 -3.600518 -0.79411805 -2.5432448 -5.7737193 -0.04350724 -1.520559 3.4841704 -0.5640441 5.8226895 4.6846166 2.5899827 3.4751194 3.1447058 3.0534725 -3.439659 2.1239557 -0.06275967 -0.614348 -2.3128414 -0.96433264 -7.225776 2.2925043 7.902911 2.623138 0.37053716 1.2982862 -1.4621145 2.5466788 0.23523174 -0.30018127 0.3736815 -3.6006393 3.2536368 -2.183917 -0.045634173 -2.0308359 4.466073 1.1276588 1.8410279 -4.5695047 -1.483426 0.23245685 4.1105347 2.1413157 -0.82553214 3.2429674 3.69046 8.874893 -3.504114 1.3939744 2.8573513 2.114657 -0.12242709 0.8824803 0.5477041 1.595014 -0.008414075 3.1335728 3.309968 3.7365577 1.91576 -3.65298 -1.59149 -5.053322 2.0692956 -0.031279474 1.4875644 1.0494012 5.135705 -2.5900624 1.3447405 -5.201879 -1.4466293 1.5122836 -0.33689892 -2.065295 3.161192 3.609496 4.7702374 6.410864 2.2474692 -4.942704 -1.1882437 2.201974 -8.14255 4.957438 7.091213 0.5027753 4.3028 6.658873 -2.684491 -3.524049 3.8551414 5.8595924 -0.6757801 1.4652336 2.2930543 9.79589 0.8050829 -5.0936637 0.1272229 -0.61187375 3.2964904 8.352059 -10.248512 -2.6765482 6.900407 -5.1539664 2.046545 2.403774 0.6476788 -5.490852 1.9220273 -2.728021 2.3267152 5.367461 7.394038 10.160748 -1.4287624 -7.5647106 0.7753414 -3.6877356 -4.86341 4.816217 -0.025667295 6.5318413 4.7632527 -4.1339016 5.2009673 3.4835377 6.335029 -0.12133035 0.2488955 -2.223351 -0.011299431 9.573584 5.1118674 -7.282564 -8.134396 0.45867163 0.23313376 -4.45592 1.7583765 4.5190268 2.348577 -0.8256393 1.3827238 3.129681 5.0039616 1.7952461 8.337382 -1.26988 0.3026311 0.027011484 0.44600216 2.003421 4.539405 2.3384216 1.0462146 -3.7811248 -0.85674953 2.3329341 3.6539657 1.3948704 -3.9709244 0.053580493 0.3166597 0.04262708 2.0803335 -1.8162824 -0.5682046 2.7904983 -4.9996734 -0.45970005 0.526634 -4.3286 -1.5895398 6.402199 -2.414446 -1.9066997 3.979695 -3.0214972 4.6265426 -11.601542 0.9145907 -3.1570427 2.222961 -3.994968 3.643778 1.3046882 1.9203993 -3.0148497 -4.1296105 1.3210417 0.37128726 7.6001854 0.3091482 -4.3021817 -0.6603517 -0.047861516 -1.281318 2.61917 -1.9857428 4.061294 1.5093229 0.59922254 -1.1044176 -2.1600206 4.459141 4.3705525 0.42350847 -1.0471598 0.4503163 1.2090966 -2.9122276 4.1502547 -5.038271 -3.5772033 -1.579472 1.4547858 -4.2988205 0.3344857 -3.041642 3.8214839 -0.055365637 0.38933298 -3.4645462 5.0372257 -2.926752 -1.9331235 -1.8237516 0.4705775 1.3685353 3.1094613 7.8818107 -2.7747698 -3.8718476 4.3504157 -1.3872058 -3.2780027 -0.2561592 -1.456761 -0.95078516 6.678452 1.5782393 1.1578203 -1.2232422 4.7390695 2.9340534 5.869798 1.0559803 6.2985115 -1.6165292 2.4340518 -6.5586224 1.9313127 -0.6588379 3.2373178 4.045618	1-decanoyl-sn-glycerol is a 1-acyl-sn-glycerol that is the S-enantiomer of 2,3-dihydroxypropyl decanoate. It is a 1-acyl-sn-glycerol and a 1-monodecanoylglycerol. It is an enantiomer of a 3-decanoyl-sn-glycerol.
86289693	0.7374275 3.178744 0.3974074 -4.928674 -0.32751697 -8.259598 -0.75856054 3.626662 0.69073683 2.7580855 1.8824269 -6.7118144 -3.0902166 2.456416 -0.1701431 -1.1739663 1.5299109 -0.32636818 -13.901519 3.9428756 -6.3735723 -8.281707 -3.4356408 -8.831927 -4.697923 4.9414263 0.62138885 8.991221 -2.3783374 -4.909338 1.6493373 -3.3255045 0.47629738 7.0244365 10.384192 3.6941109 -4.7856727 10.755699 -2.658627 3.966995 -5.754125 -3.0050027 -0.081902415 -1.5255538 -6.8908496 -1.3132776 -0.9619441 2.771877 0.3983807 9.873975 5.8638372 -0.5287577 6.1704717 2.7415764 6.769466 -3.0139349 0.5426754 2.68631 -0.5692493 -2.0067556 -0.45804405 -8.178798 1.6641668 10.772352 0.041591145 -0.5454519 1.702872 2.0630794 2.398371 -4.7671227 -0.17389643 2.4325078 -7.4305882 4.963628 -1.0431442 -2.5979068 -6.372413 7.428762 1.2756543 3.5961185 -8.65658 -3.3707926 -1.1173482 5.388027 3.5419319 -3.3422062 3.4386854 2.025686 9.907006 -4.7081337 -0.34006 3.1061766 3.081778 0.50140005 -0.89876306 -0.6780996 1.8879807 -0.08140587 2.792273 1.7323344 5.710198 0.929228 -6.3405595 -1.9248223 -1.0243628 4.838616 -2.0542066 -0.051661767 0.6520102 7.086092 -5.688478 2.9720755 -3.0964437 -0.93043983 5.0275235 -4.4233932 -0.8166673 4.3670406 5.92474 7.2266493 8.010226 3.2479084 -7.2628746 -1.3984066 2.866997 -14.4409685 9.638483 8.286848 -5.362792 4.141426 6.51949 -2.8460524 -8.189093 6.9344425 10.055459 -0.14181656 3.9996362 2.215027 12.764829 4.3832994 -6.5145693 0.51406944 -0.16238403 4.5560546 11.699849 -10.510983 -6.4246154 11.361398 -8.891645 1.6943728 4.2149854 1.0091443 -8.264988 3.0736141 -2.8536525 3.316577 9.665432 8.998858 13.353604 -3.120812 -12.329029 1.2247863 -6.0613723 -4.7615056 2.965302 -0.86440134 12.099441 9.180025 -6.13371 3.1821 4.2504287 8.434407 0.9641973 0.65779495 -2.4456341 -1.6231586 11.899218 7.1577253 -8.424834 -7.7731586 -0.62859476 0.45067203 -6.505654 1.91875 5.524297 2.2737849 -1.6849942 -2.1697955 3.4574296 5.7971044 5.074296 9.566677 -0.420694 -0.87544775 -0.10004147 2.73825 1.6431094 4.7646003 4.513536 2.1102064 -3.8886144 0.7907437 4.323456 7.1929054 2.528931 -4.204022 0.27576587 -0.41085923 0.098560594 2.6016643 -0.20510803 -1.6091967 -1.6973143 -6.5512915 -0.6825043 2.0207307 -3.9010215 -1.5756048 5.3613443 -3.3156614 -2.6899827 2.5496094 -3.7971036 5.791715 -11.581536 -1.4149127 -6.5172257 2.3516319 -3.085586 5.2667856 1.332982 1.6251911 -3.0062969 -1.9827888 -0.31965873 0.6946678 10.209076 0.6325932 -6.035196 -2.123484 -2.748834 -1.492146 0.5109366 -0.49240276 4.6691666 1.9162121 1.3557538 -2.7604804 -3.9120944 0.59174454 6.054898 0.23640202 -3.2552595 3.1201465 2.4373415 1.0002556 4.92066 -8.112441 -4.9259143 -0.02584815 -2.477519 -4.347825 -0.5649963 -1.6310668 3.286919 -0.3206114 3.170565 -3.9292068 6.774533 -2.162544 -3.2433553 -2.3128197 1.9147894 0.9287443 5.8963556 9.01193 -2.4018373 -4.7727456 3.2604218 -1.5598333 -4.0758877 -2.0690317 0.509338 -0.65164745 6.0833116 -1.9626236 -2.6792367 -2.1974843 7.8431473 3.333535 5.540124 -2.181182 9.923708 -2.6299527 0.8025054 -11.262849 2.0509772 -1.6779625 4.448717 4.8351927	Ascr#22 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (12R)-12-hydroxytridecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (12R)-12-hydroxytridecanoic acid. It is a conjugate acid of an ascr#22(1-).
10427028	2.551377 7.107565 2.4522648 -6.436934 -2.1214514 -5.378305 -5.7225084 0.83918345 -8.66367 7.2866726 11.581616 -6.1885805 3.9617302 1.6716263 1.4434278 -3.57671 5.393107 6.331631 -11.083014 2.7596383 -0.32672 -1.049943 0.77072865 -9.747808 -5.131408 4.9247146 1.5572714 11.714612 -4.91176 -5.6090584 0.47085434 -5.5896883 -3.5141134 4.7559724 13.077193 7.287672 -1.8874036 10.742439 -0.2907234 5.608778 1.979986 -9.155934 -1.98248 -1.8955514 -8.182905 2.221119 -0.52922076 2.3729522 -2.4983635 5.5232983 7.988882 4.9726076 7.5599213 5.7786684 2.5736198 -5.9600086 -1.213156 0.28096503 0.2505749 -4.7996745 -0.6779584 -9.411741 -1.3916416 12.451599 3.0900989 0.42779872 1.5481421 -0.23564193 5.244086 -8.963025 3.5104194 -1.453669 -4.056538 2.876957 -1.5529163 2.5036938 -3.74763 9.810592 4.17951 2.869103 -4.896473 -0.12304072 1.7886813 9.97987 2.9374428 -0.29428107 -1.3720981 -0.09211622 11.483497 -8.496551 1.7039218 3.8194613 9.074732 -2.2647078 -1.6876143 -1.5120044 -0.07117971 0.9697077 2.8250198 4.1614943 4.221283 1.3326626 -6.167797 -1.8611008 -8.162353 6.3332033 0.24675538 -0.05830133 5.5136886 7.949012 -5.139416 1.821398 -11.299098 -4.5602226 -0.49009147 1.8109013 -7.0853667 7.002725 5.9111657 9.209832 14.403303 1.2408941 2.2768917 0.9709805 8.91733 -19.305506 9.326641 12.531995 -4.645752 10.753387 10.327618 -8.25537 -4.6834645 3.6080675 8.431185 -3.777615 3.7039325 0.9081649 12.480758 4.8726935 -4.920289 0.7296815 2.3397448 3.9575093 9.655621 -15.675012 -4.912822 10.668418 -8.937722 -0.012353241 0.35646188 -1.7332551 -9.793181 2.9262376 -3.0763044 3.1686628 1.3329087 9.067165 15.773687 -3.4845922 -12.218449 5.08133 -2.0730553 -5.615164 9.63677 1.2522357 3.7831333 11.310277 -4.591029 6.6891336 1.8951555 7.3424835 -0.7412358 3.485912 -0.3371235 1.6210879 12.349331 3.8145056 -8.397579 -6.4084773 0.5526077 2.1112769 -4.3683805 0.34542888 7.271985 2.2019987 -3.8885214 -0.84971976 4.6865396 7.070862 1.7274282 11.087176 0.87579197 -1.5383042 2.271779 5.47173 6.6380005 4.6133423 6.131539 3.2058563 -1.7580216 1.9474804 3.4434319 1.3318831 3.9910185 -5.7652335 0.7909721 -3.3274333 2.5293787 -1.2896678 -4.3869877 2.5741022 6.5011015 -10.7056675 3.2779043 -4.12085 -0.4458537 -5.5788345 7.3373327 -4.477369 -3.597356 9.642326 -6.265381 4.640807 -16.893053 4.8388114 -7.264141 -0.6818014 -4.8090425 5.0942073 5.344162 2.161355 -2.2204301 -5.5056086 2.2120671 0.82202834 10.552187 -2.503874 -8.10867 -5.0368204 -2.4839683 -1.5872943 1.7413341 -2.7427843 -0.17621748 4.8601017 -1.3845365 -0.054017607 -4.390717 12.354907 8.660021 0.5404182 -1.0211744 1.1539695 5.018108 -5.349518 9.12479 -4.5858274 -8.958522 -5.613158 3.4723487 -6.0182076 -3.4147823 -3.4314559 3.5086412 1.405753 6.1662884 -4.1398854 8.403129 -2.880281 -5.9380803 -2.3943617 0.5185571 2.9984806 -0.8520594 13.67338 -1.1337765 0.19777343 8.253797 -5.050799 -8.5435505 5.503272 -4.9913454 0.9607552 8.303467 7.0944495 2.1897678 -4.9299955 7.5849195 7.586876 5.185539 1.8635899 5.969298 -0.9354538 4.787529 -2.1986248 3.5424082 0.593169 1.5669187 3.463158	20-HETE methyl ester is a methyl ester resulting from the formal condensation of the carboxy group of (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid (20-HETE) with methanol. It is a fatty acid methyl ester, an omega-hydroxy fatty ester and a polyunsaturated fatty ester. It derives from a 20-HETE.
440993	-4.267844 12.063887 7.290836 -0.7731149 1.1543679 -33.240547 3.673171 -0.90713364 20.20894 7.229977 -1.1802447 -8.892623 -16.155354 11.5624275 8.576229 -4.8587465 8.860131 -14.330213 -39.568886 18.779613 -9.293282 -24.13641 -18.463928 -8.381 -14.873396 3.8199682 4.078723 9.8255 2.6495965 -9.279811 3.903108 -2.8746982 5.2779922 14.451324 28.222237 -0.29143584 -8.813286 16.569016 4.107551 0.054356642 -18.743614 6.032628 -3.3705037 2.1237042 -4.881391 0.72470164 -1.605925 12.21055 -1.8656868 34.750416 11.527848 -5.1418357 16.617722 2.1667435 24.741076 0.30187905 -6.6762857 15.891828 -6.2767215 -3.921891 7.0533843 -12.3516035 1.4869896 8.966156 -9.844829 -0.69241834 6.8569965 7.0247126 -2.0674648 -12.920895 1.3557428 7.9190297 -15.544535 7.2602205 0.4949914 -11.131505 -27.283438 18.784739 -1.8528388 3.3943987 -14.093794 -12.0241165 -8.909779 4.4515395 8.773 -3.0805047 15.611397 4.6100173 12.811442 -5.7149906 -1.438466 -0.8709546 -0.96704197 5.013565 -2.3771372 -8.744706 13.967676 5.560748 -0.17267828 -5.96948 15.676629 -1.0259124 -22.8587 -0.7426903 15.389559 7.1153755 -1.4485499 3.634271 3.2525873 7.2883525 -11.908544 10.621472 7.5755515 -3.980059 24.177608 -16.081558 -7.5875883 8.282997 17.036312 13.59664 15.849509 5.6311316 -19.751186 -5.974924 10.351327 -31.863794 25.869995 13.11026 -20.513649 13.114323 -0.31282073 7.029053 -19.587711 26.69689 35.196636 7.697976 9.089102 -5.718224 25.24605 22.367517 -14.280996 0.1715532 7.1181927 7.133887 36.644188 -11.903061 -13.296536 26.454912 -21.079191 4.065207 15.262811 6.8750253 -15.92953 6.204955 -0.101820976 10.037412 30.579487 16.646374 32.391815 -7.0406013 -29.882574 1.7035724 -14.258767 -1.0766201 9.801426 -4.3053575 46.69352 12.017166 -17.460888 -0.2501052 12.876538 18.354204 13.839844 -4.4955845 -5.404446 1.4930708 21.097767 20.429619 -4.8160243 -2.6725872 -18.057722 3.902948 -16.226309 0.19172801 1.8087102 -6.4786253 6.005488 -14.068392 5.754754 -1.8744798 10.905268 8.811628 3.6938725 11.494828 0.98863786 12.937095 2.8655927 1.7599859 3.3722503 3.8293018 2.20296 -2.2968016 9.141597 21.928215 9.1088295 -1.7703944 -4.3210135 1.0685029 -0.5301709 13.754017 3.5947704 -3.9065094 -13.005642 -6.6113977 -8.879055 13.567213 -3.7565737 0.69445354 8.374341 -10.873442 -4.119495 -2.3288624 -0.69250363 16.189568 -6.57964 -16.439222 -15.899363 4.8545403 7.9633493 7.631824 0.49105912 4.1696577 4.9004483 3.3711975 -4.3945813 1.9483654 18.360437 -1.3175071 -22.879368 -10.028924 -5.986904 -2.8359468 -1.1763096 -3.5604217 14.142032 4.50339 2.3890169 -11.626364 -4.349698 -3.2123506 5.632662 5.5077667 -11.244476 9.204592 11.661602 13.932433 -0.13073283 -24.546701 -11.252883 6.318317 -12.197142 -11.032271 4.7758737 -1.5787054 3.2418573 -7.1918263 12.074114 8.869688 16.299911 -3.184864 1.8672647 1.4322642 1.5449558 1.4407021 25.63969 24.06691 -2.1745238 -11.434241 11.990639 10.71467 1.3855646 -5.148213 3.3569996 -0.019418731 16.661802 -14.989324 -9.929454 -6.871859 20.314632 6.116509 7.6466317 -9.433797 28.774986 -2.1853864 7.5566397 -24.339281 -3.6749687 -6.2558374 13.952485 6.4157157	Beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
91858297	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824719 -6.486122 -11.610266 6.0927653 6.2101192 -3.7564156 6.811029 -12.336334 -29.572002 14.314035 -7.3989763 -20.366785 -15.047812 -6.9445653 -10.333954 2.3519666 4.6397567 8.083134 1.7963483 -8.537881 3.5201423 -3.1664488 4.0995336 11.654039 20.687265 1.2367092 -7.1271267 13.269583 4.091503 0.8342877 -13.337427 6.024906 -2.0362947 1.4981009 -4.4986415 -0.004717365 -1.0769062 9.974668 -1.8856939 27.35718 9.783368 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.751749 13.490626 -4.5840907 -3.7552876 6.670477 -9.294312 2.6850896 6.658256 -8.997618 0.89066756 6.9024305 4.955562 -0.9974687 -9.1459675 1.5526876 6.1811037 -14.957155 4.7476964 -0.79038644 -8.881933 -22.732826 13.487685 -0.31028906 2.82367 -13.293353 -9.887864 -8.037346 4.248758 7.9410944 -3.8129115 11.709257 3.6441555 11.226466 -3.7008882 -1.9309232 0.49266806 -0.3122953 6.4427857 -2.9663703 -5.651946 11.8098545 3.638749 -0.53201485 -4.781621 12.958441 -0.95787597 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159353 3.939273 -2.3972685 18.635489 -12.817227 -5.1573186 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289059 -4.9064927 9.729334 -24.354025 21.824532 11.183571 -15.604641 11.257681 0.54571223 7.1940475 -17.730225 22.747013 26.900904 5.0258827 5.823395 -4.6629076 22.806746 17.912113 -10.264705 -0.6671397 4.7250714 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686739 2.357654 10.4593525 5.33724 -13.343934 6.094295 1.1107395 6.141402 24.185478 13.328827 26.62755 -5.800734 -24.88982 0.7342708 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.674989 -15.675987 0.2712825 10.221562 14.771436 11.504003 -2.3691034 -4.4036617 -0.15077205 18.951862 18.426796 -4.70821 -3.5937338 -13.192572 2.7359288 -12.779518 1.0429626 1.383408 -4.3403487 3.0244102 -10.050365 5.0189414 -0.65269923 9.544186 6.772223 3.7284 8.288073 0.8703672 9.529584 3.0175486 1.7790236 3.1550965 3.2426012 0.3147775 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.606561 0.89843655 -0.24386126 10.032388 2.6191208 -3.2796803 -8.916223 -4.641253 -6.2198734 11.32622 -3.8611224 -0.17291829 6.806307 -7.0902934 -2.4803095 0.62697023 -2.4734063 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40473992 -4.2765675 10.449598 2.8601084 2.405508 -8.785033 -4.2295365 -2.2563267 5.1177063 4.6394486 -8.071118 7.3378763 7.558364 10.061699 0.7078283 -18.551647 -7.8686614 4.46424 -8.240436 -9.28871 2.9734 -2.1146424 2.4004793 -5.0265994 9.004823 8.400123 14.218525 -3.7329233 1.51759 0.63512284 2.4410276 2.2608433 19.47732 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350577 -2.4357896 3.9907255 0.69037354 13.142958 -12.096896 -7.104081 -4.1059217 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556313 5.5166593	Alpha-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of alpha-D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide, a glucosamine oligosaccharide and a member of acetamides.
118797960	1.5088367 12.781708 -0.3311508 -3.4191508 3.5291116 -17.310385 -4.859834 9.289291 6.529918 5.905466 6.0624485 -12.823708 -3.3152144 8.856925 3.2958992 -3.621816 2.8431873 -2.121465 -21.941063 8.935558 -9.622501 -9.252094 -13.518752 -5.720662 -9.051401 1.5695539 -1.8430942 7.7511196 -1.2438449 -9.776638 2.0599413 1.587285 3.8253114 6.2038283 12.558764 1.1285039 0.1780964 10.0414 4.071558 -1.45337 -7.6424055 3.3444073 -3.1727393 -3.0423086 -10.436301 -0.68399584 1.8227149 1.8708831 -0.3107577 7.4834747 9.408664 -2.241375 5.194761 6.3918514 8.949203 -2.6107807 -1.2204196 -2.370226 -5.383814 -6.575804 0.1729817 -6.9444513 6.130042 8.229514 -7.098521 2.1164565 2.4692733 2.3291035 2.3143275 3.2998364 0.473179 3.185451 -10.750601 2.8384845 -2.3941188 1.0382836 -10.596548 8.981752 2.269687 6.617274 -4.644873 -5.6250286 0.9505763 6.341898 0.26025262 -1.3420527 7.8385234 3.7181647 8.230226 -7.2609367 -3.520599 -2.6506095 2.3456273 0.1618621 -3.2844257 -0.9147705 6.6356926 -2.0300186 -0.4484667 -1.5905936 4.185734 1.862562 -10.103106 -1.3331602 2.2362614 -1.611273 3.5150743 -1.5062412 2.046543 8.732106 -6.7808657 -0.4226847 -4.6476564 -2.9360285 10.401972 -3.5595531 1.079673 2.9720454 11.150833 7.89069 9.377187 -0.6721936 -17.42444 -0.73424387 7.3430047 -10.367511 18.782072 8.291603 -3.5392497 7.4687657 6.1728463 2.897132 -10.636969 11.833576 18.792984 2.130149 3.8953643 -1.8326569 15.609246 9.64833 0.74937135 -1.9050307 3.6053805 8.496829 16.569042 -10.613624 -5.57016 15.362307 -13.985806 2.5420172 10.925211 -0.15404433 -16.90916 1.157873 -3.1822755 4.4516416 14.72092 11.377447 13.5301895 -5.973435 -8.568654 -0.2954688 -12.233969 -5.042823 2.722444 -10.172889 23.772734 6.486623 -6.084162 -1.3732305 3.5964737 2.3027534 10.221182 -4.4858866 1.5374637 -2.378406 10.624163 2.8652642 1.1452874 -1.3648018 -0.18417418 -1.6024042 -4.1758323 -3.871119 11.201585 -0.2580027 -2.188063 -3.4170938 1.3666049 -2.5582526 13.283058 4.2045674 1.1967534 -2.7832906 -3.9279625 3.4408545 -0.19572335 -3.1818583 -1.0898417 -2.1776376 -2.7393215 -5.338845 7.260935 9.629775 3.661066 1.8244399 2.8403757 -4.123147 8.090656 8.724181 3.1695387 3.3563216 -1.0119485 4.538623 0.52659667 8.366024 -0.29044366 5.0449877 5.8922796 -2.8183737 -2.6158493 -10.768683 -5.997505 4.9758415 -10.014513 -6.628969 -4.386089 -1.4896798 1.2203397 -1.8056883 -0.0732614 7.3345394 -2.714103 -1.8243046 -1.290952 2.616642 10.310218 -1.3337972 -3.2542436 -4.0519633 1.1109867 -4.5530205 -4.07306 -0.64921796 6.016289 -2.8225288 -0.57600284 -5.7107515 -2.7394674 -3.499851 6.966214 5.0161147 1.5991285 0.8934907 0.01811663 7.33713 0.51779234 -14.654345 -3.6376815 -1.775797 -4.399496 -5.6162148 -0.09594497 2.2924595 2.1009436 -2.3046386 3.0829213 2.1378279 1.9188374 -1.492459 -0.53679323 4.3347554 7.124629 -0.8837657 14.519735 2.6923697 1.332667 -6.779895 -0.9728342 1.332367 -0.053477168 -5.3753624 -0.94453704 0.473646 5.3618374 -9.549647 0.22903213 -5.5264525 4.4811606 -4.631978 7.868083 -3.0234795 9.430236 -4.771506 0.6488061 -9.924663 -1.7614589 2.0969293 2.5943487 4.446346	3'-L-glutamyl-AMP is an L-glutamyl ester obtained by formal condensation of the alpha-carboxy group of L-glutamic acid with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-glutamyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
443156	2.2440965 1.2791244 -1.7699432 -0.851068 -1.7847733 -1.0319506 -3.017005 0.28242168 1.7425841 3.8339963 1.8731889 -2.022726 -0.049823254 6.5710435 2.0635333 -0.16241288 5.3033757 -1.4631997 -3.6939023 2.3788009 -2.0418172 -5.08597 -3.621615 -0.03194815 -3.081859 1.2351471 0.3756457 6.280987 -0.30825883 -3.2784116 0.91548455 0.7166583 -0.59096026 2.8063903 3.8497741 0.12664074 0.21810412 1.7211732 -4.0812826 -0.85875034 -1.7365792 1.9114083 6.4169908 -1.3608356 -0.14127709 -1.9299527 1.7147169 -1.7363888 0.60652953 2.4585223 2.6548285 -3.2452037 3.3511837 -1.0631083 1.0932138 3.3356674 0.18768758 1.8580819 -0.5668414 0.25530177 2.8844643 -2.3278322 -2.0125353 3.9618163 -1.9101269 -1.8337786 0.7429079 2.8632188 0.09031646 -1.3131974 -1.350256 1.491814 -3.0881653 -1.3697641 1.7676567 -2.1287246 -0.8164442 2.2132552 2.3755322 2.306008 -1.0210543 -0.108351715 0.41144 3.0868955 0.596141 -2.387709 1.2148421 -2.3168757 4.0526633 -2.3274357 0.6765753 -0.14263073 -0.31641525 0.6598676 -0.5530024 2.1126795 0.14035343 1.5055423 -2.2202697 -1.1792067 0.34055388 -5.5848002 -2.6994586 0.7700599 2.477895 2.0485888 -2.5085814 -3.6489134 -1.4677432 2.084109 -3.7817912 1.6307163 1.2806488 -0.4805398 2.360733 -2.443629 0.8876233 -0.65527993 2.1485937 3.129583 2.0853262 1.1025426 -0.024250401 -1.1018984 3.456738 -5.447994 3.792024 0.5337402 -1.9861062 4.064869 2.0138257 0.8159448 -3.4557884 0.43973243 3.7918143 1.8057201 1.4415644 1.8906094 3.006252 4.453336 -2.5702648 0.24368651 -0.5621132 1.3457844 0.93287593 -3.453442 -2.1157055 1.3640875 -3.3010828 0.1643554 -1.5486898 -2.5002103 -3.0442743 0.8166453 1.6243408 -1.4723296 2.0886488 1.8350251 1.6756881 -2.309165 -2.1513093 1.1438001 -2.4386594 -1.85202 -4.4837494 -0.016232021 2.1880965 1.468569 -2.7701688 -1.5589216 0.72818416 2.5092304 0.41297585 1.3624295 -0.74463046 -1.6521933 -0.81046623 3.5472813 -0.092139736 1.2035178 -0.3479701 2.7658455 -2.4636416 -1.1244044 1.6808535 -0.4423448 -2.9652538 0.9803108 1.2582468 1.3262688 2.247018 2.3256822 1.1198385 -1.7576356 1.4119611 -0.39953902 1.5668088 -0.8003576 1.2591072 1.7399291 1.8537972 -1.1628627 2.6999056 3.3847983 0.5965899 1.8468823 1.4146094 -0.81700456 1.4133863 2.2258158 -0.030259173 0.56380165 -2.522225 -2.72887 -0.05133493 1.2802973 0.9115778 -0.027960181 -0.722327 -0.69533634 2.0163112 -2.5071228 -2.076295 -0.008906536 0.2710549 -3.280859 -0.8652094 0.3052245 0.47262847 1.900291 0.5968522 1.2792182 2.233659 -2.263703 0.89310634 1.3263792 1.5669851 0.15776424 -0.3055841 -3.787436 -1.6751772 0.010761753 -1.6122016 0.62776583 -2.0339034 -0.47016698 -0.16440555 2.6144488 -0.43876976 -2.9315832 -0.34468624 1.9032235 -0.9724227 0.5690911 0.23448388 2.5598886 3.1679661 -1.5351183 1.1645715 0.48236966 -2.7584255 1.4505134 -2.7806983 -0.5535823 -2.966434 -1.9812537 0.7749394 -0.7146091 0.8280519 -0.66988695 0.1867421 -0.6234329 -1.8515897 3.4789941 1.5321786 -3.1594617 -0.04738179 1.5698497 -0.12869984 -2.1903043 -4.766626 -0.49771997 0.32759303 1.0451472 0.17130724 -2.7448726 -4.293327 0.4649074 3.595053 2.2428148 0.82031703 -0.117522374 5.00971 0.4885242 -2.4682462 -4.360369 1.3367138 -0.86523354 -0.10720785 1.557668	(+)-car-3-ene is a car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has S configuration at position 1 and R configuration at position 6. It is an enantiomer of a (-)-car-3-ene.
134692033	-0.060578536 6.4238186 1.8857634 0.3266402 0.47761193 -11.506038 1.6062579 1.2959884 6.0866513 2.7147872 0.65663236 -3.739488 -5.062008 5.368291 2.1200476 -0.88389367 3.1213923 -3.1364908 -13.199064 7.2757607 -4.077581 -8.005005 -7.0852933 -2.2916236 -5.9637847 1.1602643 0.55453026 3.1424062 0.53759855 -2.461584 0.4550941 0.36524922 2.1685786 4.722128 9.608164 0.6808981 -1.0787721 4.8431177 0.58203995 -1.0346237 -6.538853 2.2337863 -1.8677773 -0.5402695 -3.5394287 1.1464772 0.890786 2.4137895 -0.63750666 8.730358 4.878032 -1.5341923 4.64468 0.7431961 7.791786 -0.3401583 -1.7260746 3.5839698 -2.9927328 -2.5375853 2.1789286 -4.4358664 2.173357 4.787475 -2.5379648 0.41475675 0.95046324 1.8844357 0.17110683 -3.3386803 0.50247306 3.5838413 -5.9421678 2.99121 1.1335869 -2.00793 -8.222801 6.12632 -1.03482 1.0797032 -2.7249446 -4.1437244 -2.5329351 0.6575394 0.8797999 -0.59446555 6.561477 1.2622962 4.2766933 -2.3013866 -0.71584636 -0.9289877 0.6211433 0.30109113 -1.0700308 -1.7592082 6.2074285 1.1327578 1.3564067 -1.5997014 5.515114 1.3303943 -7.536597 -1.0835353 3.4802482 0.97763735 0.252415 1.6911042 2.3868625 2.7173085 -4.8385406 1.379664 2.1334364 -1.0265026 7.5035276 -4.55271 -2.151865 1.3134183 5.067545 3.7759743 5.516778 1.5560613 -9.398017 -0.7325736 2.1540744 -8.423225 7.836751 4.8364534 -6.0238833 4.9795384 0.6780653 2.8011081 -6.2052245 7.4996724 12.154251 1.6305785 5.544188 -1.5128957 8.450363 7.0326653 -3.331902 0.53797746 1.6341951 2.4583137 11.830389 -4.510559 -4.428251 9.16866 -7.483458 2.3467398 6.66568 1.6818401 -7.219348 0.97155064 -0.7871419 4.1913652 9.969633 6.066877 9.916966 -3.1988587 -7.7604523 1.3418989 -6.0548224 -0.6854797 2.6662512 -2.3544188 15.170297 2.8251314 -5.125706 -0.5739787 4.737621 6.640405 5.0186796 -2.1091204 -1.6215798 0.3761278 7.7293706 5.1972103 0.479311 0.565998 -5.1601973 0.49501646 -5.063559 -0.26523188 2.2698088 -1.6458498 3.2438874 -4.527717 0.9057274 -1.4226816 3.9102762 4.015563 2.1680286 1.6738828 -0.62005854 4.884511 1.9260676 0.28772587 -1.3048955 0.19918144 -1.0182214 -1.2808217 4.7135153 6.3885546 3.5149806 0.75199133 -1.5126028 0.85781854 1.5699838 6.020206 2.0323403 -0.23729809 -4.2632494 -1.3055801 -2.2540052 3.2469242 -1.5476006 2.1585698 4.4184256 -3.070828 -3.0257492 -2.3233254 0.033639923 5.317579 -1.5265296 -6.005395 -4.744499 1.177385 1.832887 0.62014884 0.3863098 2.029282 0.55556506 2.2034261 -2.2675443 -0.4674781 6.3055205 -1.0908984 -6.1405883 -3.1654627 -1.8871557 -1.0261698 -1.2393943 -0.7302478 5.674028 0.83899266 -1.086922 -3.3526635 0.068203054 -1.4352468 2.135474 1.5005082 -2.8906157 2.5927074 3.663212 4.7192116 -0.53406346 -8.161195 -3.3026242 2.2362242 -4.1558895 -2.7095206 1.4794221 0.15997612 1.8127211 -2.498533 4.7771344 0.5047973 3.451714 -1.4620365 0.21885298 1.8521 1.2434947 -2.4961898 8.095618 8.218414 -1.0677845 -5.6332564 2.3888216 2.8271308 2.372294 -2.8079612 -0.90364933 -0.68088055 4.3892775 -5.647813 -1.690832 -2.8282669 5.2720537 1.0281955 1.4942025 -4.1644216 7.8034 -1.351079 1.5635862 -6.3610473 -1.8916018 -0.4019963 4.785121 3.0386138	Alpha-D-hexose 1-phosphate is any hexose-1-phosphate which has D configuration at position 5 and alpha-configuration at the anomeric centre. It is a conjugate acid of an alpha-D-hexose 1-phosphate(2-).
1061	2.3870602 2.4276378 1.5483509 -0.6575263 -0.1529201 -2.2289073 0.09742027 2.3892484 0.82287717 1.5349652 2.8067906 -0.798519 -1.4360446 0.4580622 -0.31560442 -1.8601491 -0.5962427 0.16686505 -1.4208922 1.0423812 -3.0087812 -2.0168436 -2.5879886 -0.30562642 -1.8723105 0.41349503 -0.54938877 0.3336072 -1.268642 -1.240946 -1.441064 -0.9498554 0.44277513 0.616698 1.8546195 0.9318011 0.8083789 1.1449454 -0.7940376 0.84741324 -2.1594422 -0.18426387 -0.3264025 -1.1259903 -0.8082619 2.0177083 1.6888632 -1.0737318 -1.5141661 -1.9740239 3.682502 -1.5344331 1.9936182 0.8343949 2.1323326 -0.77424085 0.12918022 -1.2181432 -2.2811975 -0.6130233 1.4513036 -0.73779315 -0.056068838 0.08031285 1.2092764 0.74163276 1.1169345 0.089228064 0.8185799 -1.1849812 0.5230317 0.5111538 -2.2501495 -0.3655572 -0.4640187 -0.5001541 -2.043058 -0.36932713 0.48000407 -0.20256168 -0.11459102 -2.3335767 -1.2645078 -1.6155845 -0.49032602 -0.121048935 2.2984443 2.0066025 0.79863256 0.6758342 -0.45064914 0.23880816 -0.07554913 -1.058177 -2.214494 1.0695142 3.1894953 -0.18003842 1.2455858 0.42686015 1.8371128 1.0186008 -1.2858852 -0.68073887 -2.0536702 -1.0931474 -0.09410563 -0.77782625 2.3171268 1.4981699 -2.739754 -0.9958955 0.19549713 0.60536623 3.0383933 1.6503632 -0.27840167 -2.691227 1.2932132 0.13646421 3.2701812 -1.0014477 -4.3420825 0.49382287 0.4107108 -1.631931 1.9284804 2.2671118 0.7625519 1.3408368 0.77280647 0.25917456 -1.3898872 0.8807646 1.5895541 0.79628026 3.3152738 -0.5871443 1.8873029 0.21656144 0.93778837 0.1550276 -0.5922214 1.2778667 2.219233 -1.7009842 0.9165111 2.9292164 -0.33762392 0.097968794 1.5858972 0.93778 -2.546535 -1.9793063 0.7903165 0.9783903 1.0815884 1.6916733 0.9592521 0.5420424 -0.10186049 1.8195618 -1.8747494 -0.8269174 0.9067509 -2.1828308 0.9892302 0.2728781 -2.665945 0.41022384 1.5849634 1.8659196 0.5646708 -0.89967346 -0.50591743 -1.2026118 2.3315141 1.2253003 3.6430333 -0.5535693 -0.83702326 0.8560013 -1.3405515 -1.3963825 -0.94408655 -0.732655 0.21596912 0.057554916 1.1686507 0.3583514 0.54491884 3.023037 0.3998956 0.3623348 -2.9422114 -0.29497433 1.3126659 -0.558059 -2.1549306 -0.46244508 -3.0876374 -1.269478 1.8493026 2.7074592 1.250549 1.2206023 0.23937345 0.867923 2.7480912 2.2464862 -1.0292646 -0.3768166 -0.8220121 0.24494547 -1.2144715 -1.2600753 0.46013957 0.79366183 2.4021614 0.92336667 -1.1476014 -1.1673546 -1.1294132 1.298525 -0.5150976 -2.448951 0.78515327 -0.9708567 -0.6587988 -0.7816415 -0.9252918 1.8687364 0.12739468 0.6171777 0.5982481 -0.7499229 1.9597633 -2.0431573 0.63061935 -0.44509077 1.670722 -0.256886 -0.61219776 -1.6476657 2.4875987 0.22380355 0.17288601 1.4939501 1.0799302 -0.24774364 0.7065507 -0.18950462 0.6641334 -0.19608134 0.21881518 0.78138566 -0.15232114 -1.279665 0.27112076 -0.1474645 0.884755 0.3481669 1.1438191 -0.31711626 1.1336529 -0.5615169 -0.70130736 -0.16402942 0.87294215 -0.5501217 0.30149928 1.4940771 2.5086255 -0.9194779 2.037147 1.0585458 1.6400199 -2.5685675 -0.40848866 1.1507337 1.6307821 -2.1067271 -2.069919 -0.39363 1.4441153 -1.7214429 0.6670766 -1.3866194 -0.47452778 0.1571203 2.4650574 1.0190284 0.36552957 -1.4189208 0.4016504 -0.66398925 -1.6478841 1.8883425 1.2470398 1.0651808	Phosphate(3-) is a phosphate ion that is the conjugate base of hydrogenphosphate. It is a phosphate ion and a trivalent inorganic anion. It is a conjugate base of a hydrogenphosphate.
2762662	-6.396257 3.3071125 -5.2064476 -0.013037503 2.3288097 -16.159626 -8.535675 3.3727498 0.010380313 3.223521 11.161587 -11.322645 -4.824996 13.491169 11.536448 -4.651441 4.3336263 -0.9821234 -17.788845 7.538785 -10.869886 -4.4979 3.2269566 -6.832106 2.9026554 -2.9079762 -1.681801 8.397593 -9.135226 -2.7053373 -5.441628 -0.30445504 4.348036 9.116912 -1.3283767 8.012895 -1.7443429 6.8412156 0.80288225 -2.3945394 -1.6075034 1.973666 1.494365 -2.8866718 -2.014844 -1.5947948 13.404562 -7.2514234 -2.296271 10.196524 5.0522537 3.1400008 8.152359 7.707853 -3.3145635 5.9110737 -11.540076 -2.175136 -7.4582267 -5.3485537 2.666477 1.5684359 -2.8451595 -0.5545492 -8.798032 1.1661334 1.2215433 4.3265147 -0.056188464 5.3467402 4.812277 -2.1416707 1.0032725 0.76809907 -4.067692 -6.1925054 -9.523469 13.75232 14.954271 15.345783 5.5518947 -7.5304933 -2.06586 2.8796253 -1.0041641 -0.90345544 -6.935026 0.08462694 10.141165 -2.1398537 -0.892008 -8.777706 -5.2434673 2.594715 3.2216322 3.035877 8.880653 -3.5773613 -7.63836 4.844196 -9.404181 -3.7300384 -11.90067 1.6779784 5.9995456 -0.2690095 -2.3845773 -8.272246 4.9254494 0.73983866 -15.551785 -1.0117192 -1.4828091 -5.6661954 9.558322 -2.569772 5.0241003 3.5090113 -0.6962002 15.360691 7.487258 -1.247886 -10.2416115 -8.263159 12.365414 -5.350619 10.36315 2.261754 -3.3819664 5.36432 6.1767516 -0.7208412 -6.574799 4.655368 9.329538 3.1559894 2.499637 -10.421539 1.6767851 9.830852 -9.280033 -4.031984 -1.1170715 2.4606996 15.885396 -2.7796717 -6.53613 3.6998384 -5.8884864 -0.074396834 14.413941 -9.8472 -8.47583 -2.0652587 -4.0610237 3.233834 7.3567543 -1.6555008 1.2842045 -6.344586 -0.61938274 0.1926026 -8.665157 1.4151275 8.972009 -5.6365247 11.164085 2.8961108 -7.626823 -6.454659 4.416511 2.017764 9.79303 -2.8056936 2.3237648 1.3962946 9.477871 5.9495726 -5.5369997 -0.023995683 6.089839 5.771656 -7.3982105 -2.2639115 5.1894236 0.882285 -6.479847 5.133436 0.9614112 0.8666814 11.203154 1.8399627 4.849407 2.8653166 -6.032475 -5.2732644 7.994831 -1.4113688 -4.9250703 -4.7854905 0.09368106 -17.08501 8.198802 6.10827 2.3486497 6.7696037 -1.9041356 0.010961056 9.350465 8.951728 -7.340757 9.605138 -1.6259784 4.348858 8.318931 2.5690098 -0.8203478 1.8244648 -6.4634337 -4.7291813 -2.1013386 -10.495426 -8.952745 -2.9261653 -4.3833647 -7.027094 9.257778 0.8356859 6.850076 -3.679574 3.9028866 16.554838 1.4052316 -0.28680062 -3.840711 0.68615437 1.2042222 1.1844515 -3.1270635 -1.5444378 1.6673061 -8.197388 -3.9468896 1.9861948 -3.366563 -0.80458915 11.101278 -3.2053797 -5.742603 0.47622138 0.90269333 8.137978 8.12637 -0.5228247 -9.778419 -1.3648055 3.5542753 -5.8610687 3.4377387 -8.63087 1.9618143 -7.0217795 -2.6289175 8.196497 -7.9007893 -3.879312 -2.552561 3.4905365 0.15263236 8.785069 5.5360823 -5.8263254 -0.0029442534 17.266932 16.911085 -4.0869775 4.3117027 3.497425 5.836239 -5.5635858 -13.240562 -10.436257 -7.4336433 11.590295 13.373302 -11.089894 10.917237 -1.248354 12.550515 0.63104653 7.7976723 -3.431231 12.57477 -5.018939 0.89646804 -3.6781747 -0.15721321 1.6354353 7.9780884 6.0529733	8-methoxypyrene-1,3,6-trisulfonic acid is an arenesulfonic acid consisting of pyrene methoxy-substituted at C-8 and substituted at C-1, -3 and 6 by sulfonic acid groups. It is a conjugate acid of an 8-methoxypyrene-1,3,6-trisulfonate. It derives from a hydride of a pyrene.
14757418	1.3297589 6.3443675 1.8109921 -6.6517224 -0.6136137 -6.4107614 -4.6581545 3.7779703 -5.812809 3.9569886 6.5504584 -9.324173 0.35597664 0.36186552 -1.2612894 -2.738092 -0.85565114 2.8427575 -11.63471 1.6675049 -5.56714 -4.4783783 -0.88558763 -10.217178 -3.1605887 6.60045 1.0151772 7.7464285 -4.4429326 -6.950756 1.7628493 -4.91858 -1.9271646 5.455 8.891074 5.515334 -4.4342813 9.962459 -3.276208 5.3134646 -1.9891509 -7.4976697 -1.598922 -2.3652692 -8.209127 1.8231026 -2.000281 4.066369 -1.8153785 6.7680683 6.081995 3.3115754 4.8537664 3.9927175 3.3068314 -4.8142037 2.2955976 0.8687575 -0.43839276 -4.5149097 -1.4879452 -10.001183 3.7243545 11.69381 3.0402558 0.8534275 1.9640853 -0.39074433 0.51111877 -2.4291492 1.127809 0.9164882 -4.8257117 3.2882032 -3.054246 1.5231624 -1.7035754 6.1363173 2.0555542 2.4489284 -6.4803023 -1.319992 1.3986353 6.854664 2.5731614 -2.571008 4.149167 2.709442 11.6762905 -4.388994 1.3761129 1.5107424 4.1201673 -1.5146137 1.2668569 1.8918856 -0.16400889 1.4807317 1.9136701 5.1615987 5.502955 3.6517813 -5.0235133 -2.6147969 -4.625132 1.9386435 -0.61767185 4.6684155 2.4707692 5.2021236 -4.287787 0.9292539 -8.279996 -2.6072536 2.1913664 -1.5555238 -3.6383972 4.5876307 6.0681124 8.773617 9.145084 3.7431757 -5.6769686 0.89735675 3.166973 -11.568282 6.6530004 11.605666 -2.3873749 4.7449613 9.633171 -3.4715934 -3.9911869 3.4813228 7.6708775 -3.7630079 1.3919363 1.4385151 12.910644 -0.31186235 -5.6409945 0.41629866 1.7226909 4.911396 10.133237 -13.345471 -3.6324663 8.557313 -7.141724 1.0490485 1.6168492 -0.66344965 -9.074275 3.6808426 -2.1923306 3.091154 4.868934 8.811354 11.932785 -1.821572 -8.10825 2.20369 -3.8748734 -6.4225783 6.4392285 0.990992 6.721935 5.741794 -2.432986 6.2285156 1.7558156 8.635397 -0.1261286 -0.22394188 -3.133351 0.45782566 12.879583 6.173263 -9.663239 -11.468193 -0.49041694 0.36006632 -5.5844493 1.2878642 6.9844484 3.264181 -0.5237616 -0.70326304 6.2051764 7.172794 2.2525277 10.8283205 -1.7796007 -1.8713495 1.1368564 3.5006163 2.1629493 4.8636203 3.678492 0.4565158 -2.7748287 0.95546645 3.8068824 1.7548229 4.1165347 -5.1912413 -0.81697804 -1.2452608 1.8673862 -0.29455322 -0.5291444 0.016170077 3.1693306 -5.4707856 -0.46326512 0.18094139 -3.9159594 -0.9341575 7.677457 -4.3125706 -3.2639499 4.664149 -2.9266937 4.9618483 -15.219638 1.7965772 -6.153278 0.33321404 -5.9591455 6.885268 1.0742463 2.4002557 -3.3870165 -2.9673564 2.792971 -1.8406538 8.507563 -0.3582587 -5.1813474 -2.4475417 -1.8001808 -2.4869826 3.2585757 -2.3675873 4.989335 3.9408166 -1.2811494 -2.491432 -3.7060766 7.6267385 6.3786817 0.63642305 -0.49932104 4.358774 2.2238078 -3.4977324 5.892908 -5.9678745 -5.580586 -1.1860096 2.1337197 -4.905906 -1.3297547 -2.7328582 4.7343516 1.4712813 3.632455 -3.3078647 7.6663957 -3.4903116 -2.7966666 -3.3049664 -2.3490407 0.22583695 3.5999484 10.648894 -2.2506366 -2.9804811 5.9691887 -3.0401156 -4.4673686 0.6436115 -1.8804407 -0.13648263 9.821026 2.6785522 -0.5103286 -0.59195054 7.0531373 5.7068386 6.062177 1.1356382 6.9273705 -4.021599 1.7952833 -7.2765627 2.037753 1.2220076 2.8113532 4.006131	4-hydroxy-8-sphingenine is a sphingoid consisting of (8E)-sphing-8-enine bearing an additional (R)-hydroxy substituent at the 4-position. It derives from a sphing-8-enine. It is a conjugate acid of a 4-hydroxysphing-8-enine(1+).
102571771	4.5225153 5.383796 1.9324024 -6.538425 -0.6718036 -6.9555674 -3.2522533 4.197974 -6.308742 5.2487264 7.8428173 -7.264075 2.8968823 1.0103612 0.15793163 -5.2367215 1.6481123 4.268075 -9.72025 2.2919197 -5.30062 -4.3250294 -1.8790957 -10.502659 -3.8457491 6.5475626 3.6328952 10.848488 -5.5413084 -6.0059195 -2.0209355 -5.0686603 -1.852238 5.792751 9.037169 5.961124 -2.1487193 8.987903 -1.0317442 6.6732473 -0.8122883 -7.2666855 0.3271416 -0.9520076 -8.03716 1.9364797 -1.7439629 1.284471 -1.9938893 2.7626579 6.438881 3.7574775 4.903701 5.410366 2.7413816 -4.5704026 0.099759 -0.65848166 1.1778721 -3.537091 -0.053367317 -8.05431 -0.71770567 9.230617 3.9261527 -0.297534 0.99791425 -0.5296831 4.7703853 -6.0609794 3.7467482 -0.4569146 -5.9092684 2.9127944 -2.5616908 0.752722 -4.3179865 5.7715864 1.1562755 2.9527543 -4.979255 -2.1111803 0.36808455 7.4493566 1.6875517 -1.2450672 -0.74863577 1.973398 8.298534 -4.14255 2.5363038 4.7891674 5.3245726 -1.2774011 -1.1726395 0.40620378 0.27893773 -0.28339678 2.2042155 3.8330305 4.343955 2.1456141 -5.116775 -2.126216 -6.766435 5.505104 -0.95442593 0.19518957 3.8558595 7.6313763 -5.7488303 2.0020077 -9.158221 -2.6839156 0.08097628 0.43425107 -3.1146436 3.5096848 5.293752 8.571735 12.014748 1.0756564 -1.564878 0.28663135 4.674636 -14.673178 7.083957 9.689255 -1.8480757 5.7829385 9.219421 -5.891209 -3.6318743 2.5924523 6.0297303 -4.0330863 2.673156 1.7879833 12.056434 1.1617866 -4.655186 1.1462699 2.738124 5.613179 8.8959875 -12.643306 -3.9606235 7.5744214 -5.4728312 0.05165393 0.25206897 -0.59507716 -7.454874 2.0509763 -1.908067 1.5056527 2.2974184 8.620394 12.2923765 -0.49371055 -10.046426 5.0962315 -2.1235893 -6.3051834 6.542383 -0.5979338 4.032004 8.633601 -4.1191235 5.5640864 1.4920678 8.734381 -2.0831282 2.442122 -2.4988737 0.95167065 12.314003 4.4263067 -7.486165 -8.842708 3.2537951 1.6809182 -6.28909 0.1293393 5.7156773 3.81976 -4.6361017 -0.24083364 4.1754518 7.428534 3.8181934 11.757247 -0.31722954 -2.3891597 0.026744336 4.3228273 4.5464535 4.492079 5.429315 0.68674356 -3.3514504 0.6753202 2.9053288 2.1869643 2.7987742 -5.3377275 1.0991759 -2.3456125 2.626237 -0.63717914 -3.1744955 0.7928721 4.197401 -8.255987 2.4742537 -2.9441342 -3.5916214 -4.460011 6.375582 -2.6919582 -2.2110188 6.2731295 -4.230345 4.4286814 -14.373783 1.9057938 -5.26983 0.85433155 -4.918427 5.7142534 2.3886495 2.098602 -2.381756 -4.397587 2.7436385 -1.2320071 8.585283 -3.0123525 -5.0935564 -3.9022477 -1.3531885 -1.9776728 1.4194607 -3.62556 1.8247528 3.965648 -0.28923753 -1.1545587 -3.8651297 6.445312 6.821427 1.0590456 -1.1573402 2.193838 1.9517871 -3.2966363 7.4927573 -3.2305298 -6.7172313 -4.054305 3.628755 -5.9675097 -1.168117 -3.1077805 3.9426236 2.4796689 4.7341604 -3.7766955 7.269831 -3.0265534 -5.076529 -2.3347974 2.682865 3.282561 0.6205125 9.426751 -0.5897461 -0.06292817 4.601835 -4.504564 -6.3612227 2.5274172 -4.0251966 -1.0213546 7.844626 4.281158 0.953272 -1.6994411 6.7530036 4.722364 7.616766 3.1392891 4.674215 -1.0651455 1.4904515 -4.083666 2.3495502 1.4283662 4.885931 3.4768393	13-HPODE(1-) is a hydroperoxy fatty acid anion that is the conjugate base of 13-HPODE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a polyunsaturated fatty acid anion and a HPODE(1-). It is a conjugate base of a 13-HPODE.
86289413	2.270236 7.4080563 -1.152932 -4.3086224 -11.765144 -14.49571 -9.268282 -5.1272182 8.280493 11.652919 9.16313 -2.62462 -10.503233 18.389658 4.326596 -0.15926507 17.193232 -4.675036 -29.248951 10.138357 -9.317318 -27.929626 -18.805185 2.6158226 -16.503942 5.6477785 -0.8310427 21.94331 0.7614888 -14.655423 6.417164 -6.468512 -4.029463 12.077404 27.712543 -2.8985748 -4.015827 13.34059 -11.057358 -2.828942 -12.7852745 11.985965 14.163771 -7.815541 -2.8579671 -12.140324 -0.16561812 1.1869584 -1.0979807 17.31114 11.890305 -11.979368 13.3567095 -3.1798162 10.506516 14.010386 -7.142006 16.033155 -6.2546663 1.1135023 12.52555 -10.590033 -2.404313 28.933382 -8.633014 -6.364636 10.628669 11.680615 6.0557733 -11.612576 -10.314425 5.902513 -18.603966 0.9717669 9.064556 -4.5791054 -10.302084 18.189693 2.7105014 11.343067 -14.494167 -0.250835 2.0984032 12.433391 4.566095 -12.825594 9.884142 -9.348343 21.120483 -6.371538 0.91743094 0.37765622 -5.4900093 3.1155717 -8.450267 10.5674 1.4638679 7.1872945 -1.361983 -8.631876 11.085798 -16.721407 -13.657235 -0.9256853 15.7960415 10.309226 -6.140159 -11.975036 -8.059934 11.285633 -9.490271 4.411321 3.6252842 -4.761924 23.19263 -13.624556 -2.373671 2.1542363 13.553527 11.167273 2.7403412 7.8976493 -8.197526 0.087052524 14.981579 -29.727715 23.843578 8.744013 -12.932034 14.932385 2.2800717 7.0079484 -24.420942 17.372997 27.895695 3.6454856 7.1668963 4.630442 19.93597 17.669363 -5.3897166 -4.111299 -3.9200704 6.2291965 6.572407 -11.938869 -12.809409 16.402517 -15.228001 -4.50955 -5.1702304 3.20428 -17.722122 8.380292 6.3687363 -3.3358142 16.571653 11.474858 15.5564575 -12.091525 -17.542488 1.5637536 -8.893831 -7.215184 -7.7152705 -0.6687702 28.571465 12.339629 -19.602388 -4.1949797 7.7056766 15.860099 1.5320951 2.7058964 -12.09234 -4.73416 6.793898 18.813787 -2.743257 -0.6482221 -12.498322 3.7128313 -17.411942 2.7827919 4.4992814 -3.17726 -8.378919 3.3278744 6.1620235 2.4241617 12.232646 8.518702 3.3000784 -2.645254 11.896424 0.82638896 13.367028 -0.8776127 6.9223075 8.082835 4.8438897 6.0387974 6.6133456 22.900356 7.6133714 2.7287111 7.4997106 -2.5685668 4.0004883 8.011505 5.7903748 -8.618955 -10.628268 -14.51161 -0.8218273 6.981148 4.4826417 -0.88535476 -0.09205794 0.6345202 4.1214223 -10.487954 -3.1512136 6.199569 -8.677167 -11.896943 -10.77087 4.463836 1.7322034 10.828224 2.768023 0.25654346 7.847286 0.11805846 3.0798314 -0.79678375 8.449698 1.954155 -14.26572 -18.124805 -4.5865183 0.44749242 -12.160835 2.2864954 1.7349433 -5.005461 -0.65441126 1.7803181 -8.315039 -16.610706 10.272516 2.072352 -5.8227158 10.902021 5.57007 12.158917 6.5972295 -8.68132 -1.759278 5.7318306 -17.08145 2.7644672 -6.4429064 -0.6581217 -5.4162607 -5.6376095 3.637756 -2.9433234 11.995888 -2.0288894 1.065191 -8.54212 -3.4590144 5.911636 17.97153 3.5445664 0.3629358 0.3490522 -6.715349 -0.0066504665 -16.921549 -3.4000695 -0.76061827 11.918336 3.8193169 -13.792684 -23.909021 -2.9601161 18.965092 8.411525 7.56907 -11.392726 30.661867 -3.740653 -9.770783 -28.548876 -1.1446373 -7.502555 3.72046 11.2253065	Mutalomycin(1-) is a hydroxy monocarboxylic acid anion that is the conjugate base of mutalomycin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a mutalomycin.
21761708	5.682845 11.319647 4.03502 -1.5046549 0.171466 -16.136505 1.2947676 6.0917864 7.5031395 4.83257 6.2138042 -4.247826 -7.275104 6.6213923 1.5273111 -4.1673074 1.9473587 -2.8415194 -14.662999 8.246804 -10.877434 -11.628933 -10.3835945 -2.8119376 -10.530674 2.549557 0.82863075 4.4121056 -1.8064405 -4.0046425 -2.4631743 -1.4531511 1.2028084 5.478849 13.22027 1.6089723 1.3297285 7.434628 -1.438586 0.36459437 -10.666245 1.3483193 -3.5016377 -4.0864596 -5.217945 4.356875 3.7768123 0.1655635 -4.2127066 4.741016 13.289449 -3.808042 9.23223 2.1588078 12.731888 -2.2468793 -1.5691183 1.363438 -9.226488 -3.7955716 6.6508317 -5.9552226 1.5440884 5.627094 0.07574059 2.6923282 3.5174713 2.0369136 2.303108 -5.716489 0.69043636 4.4259186 -9.9719 2.310096 -0.29574794 -1.5257283 -13.734002 5.0738463 1.264229 1.3149577 -3.5429382 -9.208581 -3.6768794 -2.6466432 -0.3118891 -0.6793047 10.59294 5.2277074 6.5652246 -0.2350149 -1.6050434 -0.80148983 0.5167077 -1.4114879 -5.8526673 0.8870162 12.984789 -0.66754526 4.186344 -1.497456 9.127037 3.2674718 -8.77879 -2.6182303 -0.5170345 -2.535761 -0.08477444 -2.145845 6.304726 5.2806354 -10.136936 -0.6177147 1.2848996 1.631218 12.476553 -0.5842829 -1.8630238 -2.6834395 8.742214 3.0981324 11.251571 -0.6970165 -16.86428 -0.28881294 3.5833554 -11.927259 11.535365 8.674284 -4.125529 7.64319 2.559228 2.811721 -8.062572 8.599952 13.830612 3.6043882 11.266429 -4.0741844 10.551241 7.4884915 -0.5285574 -0.038331278 -0.56617606 4.20711 14.364544 -6.564187 -0.767849 13.73457 -6.979203 1.7871122 9.164722 4.157532 -10.7469425 -4.5413585 1.4678286 5.1566124 12.870375 8.841188 10.984194 -2.3048844 -8.153026 5.4005194 -9.162921 -1.0815077 3.5623307 -6.522809 15.315254 2.6989665 -12.9873705 -0.37989345 8.869049 10.8633 5.6485367 -3.3153553 -1.133612 -1.9963313 9.44693 6.678142 7.9895024 -0.7395578 -6.3838153 3.4381077 -6.460446 -3.1299412 -0.93253446 -4.04785 3.9299388 -3.8708816 3.0012982 -0.7470228 3.4867065 9.201008 3.7004383 2.6110148 -5.333014 2.1256833 3.799398 -0.4027318 -6.347168 -0.5545295 -6.2066183 -3.7214847 7.3476086 10.639545 6.0261765 4.562432 -0.18800609 3.7093186 7.2519927 11.078739 0.1771947 -2.053025 -5.64684 0.2685123 -5.0539193 0.95340055 0.050425366 2.82013 8.837349 -0.84607375 -4.761384 -5.638363 -1.6919557 6.0508747 -2.1479475 -10.938776 -2.152754 -0.6442826 0.88222283 -1.1486956 -1.1864636 6.107211 0.7733623 1.9409006 -0.45294318 -1.759632 10.461356 -5.5561123 -3.4089806 -2.7191985 1.3678012 0.37710363 -0.5195176 -3.9492495 10.568118 0.3566598 -1.6736479 -0.2131763 2.8166592 -2.8683748 2.3536232 -0.34967768 -1.036978 2.2751153 3.4466782 6.088422 -1.7427955 -10.230199 -1.9267067 2.5931745 -2.179573 -0.75769323 3.5455647 -1.7224056 4.9361634 -2.907044 0.6118134 0.58752453 4.3114085 -2.3574016 0.5908238 5.486612 6.1419487 -5.659394 11.909287 7.728614 1.2733808 -11.878965 2.441526 5.2509594 7.349341 -7.490318 -5.9334106 -1.4833885 5.9436617 -8.018412 0.3263551 -6.502853 1.686245 -0.35915297 4.9963765 -1.4869088 7.9007077 -3.0178547 2.527898 -6.6466503 -5.9407606 2.443693 6.3411365 4.1971645	1D-myo-inositol 1,4,5-trisphosphate(6-) is hexaanion of 1D-myo-inositol 1,4,5-trisphosphate arising from glabal deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1D-myo-inositol 1,4,5-trisphosphate.
85904022	3.1867437 3.0079958 2.5306475 -11.0477295 3.2244878 -5.2500997 -2.8472478 8.1743 -8.102486 4.5561748 6.1377325 -13.523635 0.95007026 -3.9030972 -3.0459137 -5.8523636 -4.5768833 7.2157598 -10.836728 -1.8085424 -8.397402 -4.2668133 -0.2764616 -19.341354 -3.409916 11.814684 0.3295583 12.364186 -8.349238 -5.933505 2.4396584 -6.8105965 -2.0245738 7.3502936 9.8991785 7.691908 -9.205378 19.82837 -4.525467 9.707936 -3.0216134 -14.551701 -0.9545683 -2.3171105 -13.757048 -1.0938586 -4.4135146 5.2231355 0.1318806 10.403467 8.489743 4.8041587 7.3127837 7.4070835 5.673269 -11.356539 2.5545974 -1.7777389 1.6856047 -4.37963 -4.1445456 -15.856126 1.6697292 18.176487 9.980156 0.39530283 -1.8623501 -1.403219 2.952655 -3.4525645 -1.8914651 -3.963248 -5.4591765 8.828437 -2.7862372 0.26187977 0.26970774 9.257153 1.3469315 1.2445768 -9.885985 -1.1412584 0.5993159 9.365142 3.4123554 -0.43471086 5.9714627 3.2521207 17.970806 -7.8685894 3.7158737 9.73946 7.9957447 -3.2983341 1.6676656 -1.3951068 0.6402411 0.8706923 6.828135 12.585367 7.255112 7.7175303 -6.8632016 -0.16558656 -12.37505 8.2238035 3.0487251 4.552339 5.475998 12.741373 -6.5692325 8.938278 -10.948142 -2.4435635 2.3502808 -2.2963507 -1.3860799 5.614541 8.220257 14.858346 16.468182 7.010613 -11.502724 0.48966563 4.4238515 -19.660423 9.058353 14.249942 2.111508 6.7291093 17.06026 -11.533717 -5.441285 5.5401564 8.1856365 -3.8758564 7.4611964 4.703591 18.320934 -2.9210181 -11.553441 2.6890929 0.4595342 6.3651247 14.492474 -20.756563 -8.195164 15.1316 -11.238218 2.3769648 4.650624 -1.1488667 -8.753929 5.1267276 -7.9344063 4.9990005 7.9141026 14.616026 19.838697 0.44704497 -11.9648 2.5992115 -8.628943 -11.214905 10.175573 3.484153 7.58683 13.875572 -5.3702908 9.983683 5.2924027 12.440541 -3.2055225 0.9678261 -4.65345 -2.3493886 18.218374 7.1987815 -19.37141 -20.338528 1.4632248 2.1736367 -5.932439 1.7576269 10.222895 6.7013893 -2.2379708 1.2955599 7.999861 13.723896 2.8985674 17.876568 -6.186614 -0.45034826 -0.7807678 2.2176473 -0.14963675 9.882378 8.054573 3.0210078 -9.470171 -1.4764931 5.648302 5.8422585 2.5148532 -12.802812 1.2637119 -0.06270662 -0.15255547 0.3150215 -5.8965383 -1.9944534 7.0773506 -13.432423 -0.7453922 -1.9959779 -10.294268 -1.261844 11.678481 -5.961966 -5.378025 6.7302756 -7.3004384 6.1764946 -25.990192 2.884706 -7.4502873 0.33955586 -9.0889 11.880068 -1.0385578 2.1859682 -8.109962 -5.6358232 1.3608787 0.33369467 15.651845 1.3216555 -4.9279456 2.8416026 -2.7944462 -5.1435475 5.7188363 -3.8851988 4.9936557 6.894804 3.8923748 -4.8784657 -6.2056246 9.970798 7.7065244 -2.3355007 -1.2069634 3.4688048 1.6193168 -4.8158 6.919288 -10.921481 -10.575722 -5.4595723 0.9625623 -7.3978777 -0.7749796 -5.587676 8.874332 -0.20762822 1.8145423 -9.993752 10.934309 -3.5160897 -7.7397904 -7.0086956 0.994215 2.5355787 1.1571007 15.063539 -5.431328 -5.8453007 10.983979 -7.1046658 -8.14808 -2.2926137 -4.7188973 -3.6691864 12.448951 5.1642876 1.3901122 0.09305379 8.9254265 8.825224 10.941202 4.4375286 7.290435 -0.07240506 4.1632605 -11.180953 8.747836 -0.84534097 5.631104 7.8764143	28-methyltriacontan-1-ol is an ultra-long-chain primary fatty alcohol that is triacontan-1-ol substituted by a methyl group at position 28. It derives from a triacontan-1-ol.
45119133	-1.8593653 3.442597 -4.0562487 -0.3234795 -1.5864922 -2.9909997 -3.4140413 0.4679904 0.9847776 1.4810171 2.905217 -3.8099751 0.15875104 5.7918553 2.1878304 0.075733736 2.3959265 0.45241973 -6.756396 1.9803642 -2.1167672 -4.428503 -1.0934741 -0.36410987 -0.39007783 -0.59582394 -1.553039 4.1916122 -0.24070573 -2.5701864 -2.1040242 -1.5954256 2.1558995 3.4319267 0.46497473 3.806947 -0.029464416 0.19953439 0.2759919 0.38861 -0.030362323 -0.4083103 1.7641469 -3.5304375 -0.5841797 -1.7445235 1.869531 -2.7699957 -0.83047086 1.6737748 2.9587126 -0.23309189 2.2713008 2.3134813 0.19915468 1.7584614 -1.9592751 -2.2000816 -1.3495983 -0.78046757 0.27156314 0.0055828094 -1.9805387 0.04055185 -0.9999018 0.52512175 1.9308383 4.2847667 -1.4995141 2.0879447 1.4944662 1.1144254 -1.2270652 0.13436079 -0.078260735 -2.3574142 -1.096791 3.8654695 4.140751 3.9385073 0.3624115 -2.273851 0.7487773 1.1200957 -0.69642115 -1.1205112 1.0392318 -0.480889 5.2623744 -2.0417962 -0.6336231 -1.4965494 0.5153743 0.45937592 -2.0024567 3.1124523 0.8538497 0.80719775 -2.4188085 -0.6470633 -0.922039 -2.824285 -5.4029417 -1.6626426 3.6138597 -0.30100656 0.20644343 -1.3504056 -0.5114019 0.91670257 -3.8529778 -2.1339974 -0.8835366 -1.4662126 2.2715316 0.2801652 -0.3181743 -1.4967909 0.825061 1.6605529 1.8322182 -2.0630248 -3.5881417 -1.7551787 2.2645168 -1.8229394 2.8339229 1.4035273 -0.8668749 1.7403443 2.4472058 0.38870183 -2.5524487 -0.852581 4.809638 2.480054 1.6799413 0.14589868 1.6020317 3.7190318 -0.5818972 -0.15134713 -1.9376758 1.268129 2.389719 -1.8275335 -2.2415102 0.10140079 -2.004079 -1.2493724 2.4238617 -1.9526439 -6.2160044 0.6420482 0.054757394 -0.15398216 4.1313415 -0.02173488 -2.4257517 -1.7221025 1.3257953 2.2267811 -2.303544 -0.73455215 1.249181 -2.560582 4.7893496 0.5750711 -3.046401 -2.9042854 -0.85347265 0.21363279 2.733514 -1.8144276 1.0252912 -2.629319 1.5626853 -0.46568036 -0.9955764 2.3374476 0.6714187 0.52708447 -4.7407346 -2.804223 0.8009015 -0.59741354 -4.595582 3.9774323 0.030037053 -0.34990466 2.8984687 1.4237245 1.5923853 -0.7931614 -2.491307 -0.5606384 3.3313193 -2.0014472 -1.2551273 -1.0094275 -0.6958009 -5.216825 0.7054362 1.4887258 0.25477841 2.2219195 0.27489337 -2.3353295 2.647398 0.69415003 -0.8660257 5.0922074 1.9261476 0.29391822 2.1091332 -0.9897839 -2.1452024 0.6908114 -1.4586856 -0.49423048 1.4387498 -4.4220834 -0.28047743 0.21802442 -1.4397147 -2.2070005 3.3569639 -2.5609815 1.4239455 -3.8602424 2.0692658 3.3242135 2.9896412 -2.010622 0.16838801 0.92933404 0.002393201 -0.92761016 0.2192116 -1.6834217 -2.3238542 -2.6178102 -2.8661816 1.9210658 -1.6941216 -2.9457865 2.944371 -0.041966174 -1.7617673 -1.5920148 2.172654 1.3210957 -0.49358773 0.19803816 -1.4775906 -1.0501311 1.9853379 0.21665034 2.1591945 -1.1290752 -0.54973525 -1.7181857 -2.3699477 2.6906295 -2.430859 -0.9421291 1.7056459 0.6796664 -0.5381937 1.0974891 1.9880652 -0.3957036 -0.8989831 4.8132524 3.5872233 -1.3137761 1.5318042 2.9988792 0.81347394 -2.132006 -5.0572033 -2.7787604 -1.3270905 2.6980655 2.302895 -1.4526168 -0.67098117 1.0558336 1.4500557 0.23016068 -0.963995 1.6643952 2.6721878 -0.28035888 1.026583 -1.1283545 3.7124171 0.31594706 -0.37544042 2.0574265	2-chloro-6-hydroxy-1,4-benzoquinone is a member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a chloro group and hydroxy group at positions 2 and 6, respectively. It is an organochlorine compound and a member of monohydroxy-1,4-benzoquinones. It is a conjugate acid of a 2-chloro-6-hydroxy-1,4-benzoquinone(1-).
167254	1.0246544 3.292352 -0.10469798 0.6816962 0.38625187 -2.1211107 1.5141659 1.7508837 1.410664 1.545063 2.6134992 -1.7206345 -0.034744307 1.6332198 0.507268 0.037644032 0.7164177 -0.41798842 -3.5588381 3.73359 -1.5563457 -1.349824 -3.3229246 -0.33108854 -2.0202663 0.4859385 -0.0836457 1.0766749 -0.4935152 -0.7156642 -0.6226549 0.9315861 0.61376816 1.2457845 2.252192 0.41688365 0.5770191 1.3050311 0.50957805 -1.4382772 -1.2265289 0.9867915 -0.9917117 -0.26106283 -2.2795656 0.6162826 1.5433284 -0.62443745 -0.5406662 -0.49293986 1.9350526 -1.0856576 0.45233244 0.8712932 2.0766757 -0.79760146 -0.5321193 0.0802615 -1.0258574 -0.78834814 0.46799225 -1.0307639 1.9409385 3.2597725 -0.13183174 0.4366703 -0.9268364 0.06381501 0.53792036 0.31409812 -0.22020794 0.6939744 -3.124988 1.1324524 0.76315325 0.5697036 -1.9695793 0.79135036 0.14447412 0.4183738 0.5234559 -0.69361 -0.4239557 0.7043343 -1.4422486 -0.46923772 2.4204288 -0.080657676 1.5980775 -1.0421542 -0.13020194 -0.54098064 0.68176967 -0.2790806 -0.3952477 -0.31370306 2.8290617 -1.0134935 1.619138 -0.032695312 1.5168474 1.5559072 -1.7419951 -0.22260436 -0.31320924 -0.3899275 0.8667699 0.09768328 0.93223417 2.5751178 -2.2994769 -0.67753565 0.06590113 -0.053809207 0.91235805 -0.22946754 -0.8666938 -0.22572929 0.2824947 0.7539398 1.245352 0.37996984 -3.7725906 0.32721943 0.8665908 -1.2943226 2.4264722 1.3292503 -0.4482071 2.5229545 1.0746863 0.63261616 -2.1974847 1.9085358 2.984288 -1.201663 2.4015453 -0.043925162 2.3410037 1.4239042 0.23929021 1.0363488 0.40055427 0.79088926 2.7392402 -1.2633731 -1.0920416 2.8928475 -1.8564314 1.4649191 2.3174086 0.22555026 -2.8989558 0.11126791 -0.64833343 1.4689934 1.7756666 2.1600177 2.0370984 -1.1673267 -0.89370406 -0.44684637 -3.4853275 1.1475062 0.6599646 -1.5089732 4.0888453 0.70333433 -1.1957958 -0.42210716 1.1801608 0.96591437 1.5010016 -0.2721937 -0.3163107 -0.3601862 3.377595 0.92552984 0.96729267 1.3071659 -1.140544 -0.39575723 -0.39556697 -0.13332641 1.3731279 0.31003883 0.7234191 -1.1355358 0.11279337 -1.3000275 1.8488387 1.841296 0.36226723 -1.2286881 -0.4202943 1.675897 1.4005075 -0.16412622 -0.9402882 -0.11093666 -0.6138968 -1.0595937 2.8050792 0.80215234 1.5913525 0.12868649 -0.30391532 0.22615173 1.3783634 2.4322162 0.4707778 0.9520314 0.22926387 0.44775954 0.39670557 0.94208777 -0.86702734 2.6065588 2.1379876 -0.2674849 -1.3045442 -1.7306683 0.11040143 1.4273727 -1.2077115 -1.3349235 -0.52700734 0.016484141 0.094292924 -0.66316485 1.2604954 1.6834581 -0.779794 1.2571484 -1.5983188 -0.31616908 0.55166537 -0.7032521 -0.7836716 -0.73473537 1.008981 -0.870488 -0.1574916 -0.40662515 1.0894444 -0.3341218 -0.88829994 -1.4215534 0.28332302 -0.13962443 0.04016841 0.16708702 1.1132978 0.4351737 0.6811632 1.0917414 -0.36084458 -2.3884046 -0.7888502 1.0243769 -0.371451 -0.35031366 -0.7205579 -0.2069368 0.6910191 -0.62862974 1.6583416 -0.8549062 0.53308356 -0.83564854 0.17644873 0.9793978 1.3120692 -2.0627806 1.9953257 0.72696304 0.3831567 -1.8622103 0.46390408 -0.2695367 1.7893996 -2.244913 -2.0955462 -0.06536047 0.94932234 -1.8031235 0.9528668 -0.5798544 -0.2247374 -0.16266933 -0.3001622 -2.477459 0.6471036 -1.0716355 0.20045368 -1.2219079 -1.0991833 1.1821404 1.6294328 0.40723592	Phosphorothioic O,O,O-acid is a phosphorothioic acid. It is a conjugate acid of a thiophosphate(2-). It is a tautomer of a phosphorothioic O,O,S-acid.
107780	0.52894175 11.103465 -5.6636662 -8.593253 1.0551598 -7.277923 -14.787691 6.2888637 -5.5173826 3.244487 11.558373 -12.777761 -0.34948376 19.139345 5.417113 -4.2470546 8.228334 1.4993525 -12.359446 8.578185 -6.700322 0.30326957 -4.4247894 -10.868969 0.25431344 -2.2119641 -1.473698 13.707201 -5.6216903 -6.925911 2.136447 1.0445975 4.6067533 8.795456 0.87813413 6.8146534 4.2477007 4.491077 -0.19450524 -4.110228 -2.7525635 4.5728135 3.0866773 -7.0562115 -0.59908146 -4.3619866 13.508377 -9.92955 1.5609868 4.770398 9.977625 -2.3013945 4.697783 4.1630616 -3.3202374 -0.40499002 -4.83849 -6.7596803 -9.13569 -1.4016321 1.9621993 -1.6226432 -3.9734955 3.8285255 -2.9745665 1.9825906 -1.9022903 1.9244981 -2.4967659 6.2806354 1.5365069 -0.36112997 -3.9237888 -1.075922 -3.7981083 -1.092769 -6.5590515 13.19677 14.418359 12.728616 -0.27631494 -7.921487 2.3179524 4.0550013 0.26564318 -4.277377 0.48572543 -3.6685982 15.50348 -8.520007 -6.3056035 -10.379262 -1.991266 0.33094257 -0.32332394 5.842634 -0.7993613 -0.5851592 -8.646399 3.9488835 -4.292143 -11.9110775 -10.24431 -3.1067088 6.4102125 2.675677 -0.08300169 -9.147016 0.531224 5.7494683 -6.192113 -3.3141544 -6.0131845 -5.0006924 14.670375 -8.35658 3.8181007 3.379298 3.7893763 10.406295 3.5254788 -3.151434 -6.432916 0.60599566 14.261084 -11.140393 13.103277 9.509418 -1.0724058 5.054872 6.8013263 1.7465383 -17.073032 6.498121 12.671597 5.612876 -1.9728576 -5.448274 4.89764 11.296581 -3.9161925 -2.8451636 -1.2450576 5.585928 13.536105 -9.033679 -6.877903 6.78779 -11.425516 3.0193121 13.165909 -7.70132 -16.79326 2.7520032 -4.978995 -2.35027 4.0334764 2.5111747 2.7329812 -12.421427 -3.0714126 -3.4084096 -12.400147 -4.436867 8.387179 -8.216089 15.868739 8.14787 -4.554905 -5.123928 -1.0244341 -3.5186372 11.404931 -2.8701568 5.054862 -4.044736 5.1247506 4.082255 -7.4830003 3.2927678 11.286266 0.05639711 -6.3645678 -2.047437 6.4078255 -0.42069247 -9.39579 8.0353 -3.028726 2.866415 12.973763 -6.220052 0.303897 -3.29958 -8.868599 -4.5605474 0.705168 -3.2565277 0.76051104 0.15052891 6.8372836 -12.604802 -0.052847028 3.191937 1.1640998 7.2849784 1.9018921 -4.2595634 9.904135 7.056357 -1.7693759 11.426268 3.8009403 6.349259 8.837087 3.4342973 0.2616768 4.1145196 -5.3722177 -2.6499927 7.3432875 -17.794277 -12.952649 -8.03095 -10.745155 -0.51683867 12.275448 -8.914766 2.9523094 -5.4873896 -0.05552794 13.108426 3.7466543 -7.097354 -1.6586521 2.8920057 -4.529105 2.3662565 3.1165643 -1.2139144 1.9650623 -11.808297 -10.790234 -0.08624486 -4.9687214 -5.451027 8.697039 2.279019 -8.926741 2.3428755 5.5982623 10.79058 13.238931 -1.731181 -8.577887 1.5694264 7.2466326 -5.467437 1.7284957 -15.296641 -2.4615884 -4.259858 -10.80513 9.896304 -12.546242 -0.64496696 -6.205118 1.2469063 0.5068569 8.590179 2.3113563 -2.456682 1.8181599 12.813398 18.650837 -11.592151 3.4620407 6.695234 -1.9923917 -0.49660987 -15.02224 -9.155468 -6.9733677 13.1782055 6.060441 -6.05061 5.2960696 -1.1037045 6.541265 -3.2277868 1.3504157 -0.55108964 14.476749 -7.6390033 2.8914497 -10.235338 1.6713564 1.6867967 -2.137188 7.643021	GR 127935 is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid and the anilino group of 4-methoxy-3-(4-methylpiperazin-1-yl)aniline. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It is a N-alkylpiperazine, a N-arylpiperazine, a 1,2,4-oxadiazole and a member of benzamides. It is a conjugate base of a GR 127935(1+).
70697774	4.562208 7.9751234 -1.913332 -4.3037224 -10.999322 -8.447922 -6.708806 -0.39509138 -1.4162832 9.276501 17.377653 -7.992691 4.2811966 10.21874 4.6704407 -7.708456 15.354148 0.3229843 -20.898779 4.4231563 1.6163819 -16.578575 -6.0893655 -0.74223185 -9.804204 -2.3982773 4.451451 14.945862 -4.3098288 -12.175061 -1.6038384 -3.5217624 -2.7210186 8.284446 16.936285 5.737109 -0.6785525 4.4928293 0.26961863 -0.9301514 -0.08021608 3.7071476 7.880466 -8.509053 -3.5415199 0.94138986 -2.3073313 -0.5758233 -2.0621593 -1.2674992 10.322234 -2.8174348 3.2919145 5.343421 -2.3266041 8.787065 -10.157489 4.5295234 0.5100256 -4.36444 8.395489 -4.072418 -6.354101 15.214497 -4.7260666 -0.5170313 9.985493 8.7654 3.6545053 -6.508861 1.1339879 0.82828283 -12.136074 -2.4762359 2.6358924 -1.8938684 -8.332058 14.763132 6.0569696 11.687839 -2.5951486 -0.12379697 -0.35712254 15.838123 1.7062311 -6.184849 -4.6558657 -7.506592 13.541455 -6.136523 4.4135957 0.47756362 2.3897467 -0.63715124 -5.073417 5.689617 1.2720197 3.55843 -8.203278 -0.67542696 5.523707 -11.773237 -9.97808 -0.96627903 7.0073338 7.921334 -1.4978727 -6.675529 -1.9365427 5.857524 -4.8204637 3.2501025 -6.1338797 -10.75032 7.284611 -2.387864 -6.4364643 1.8390065 5.1119905 13.508545 4.3195744 -1.5838816 2.6846879 1.6698713 9.81101 -17.265184 12.235338 5.512499 -4.425101 8.848409 2.2413712 -2.4401517 -10.697919 4.609689 15.315934 0.25346196 3.6020634 1.4412122 14.529942 12.761331 0.08844097 -0.5656116 -1.6749434 3.5049458 7.4808397 -14.725122 -12.178896 7.4996786 -4.4991126 -8.274161 -6.0008917 -2.5526001 -14.23272 6.239883 5.339001 -4.3595877 0.73356986 7.7293854 8.376094 -7.734567 -6.4980803 8.775881 0.71860135 -3.0547085 1.1020801 0.36483943 15.359381 11.767448 -10.736704 -4.2088084 -0.6147932 14.898027 0.67814565 1.5783944 -7.281904 0.518472 7.4717097 5.8434505 0.118588805 3.254309 -2.8005052 -0.8674494 -16.255264 -5.4064345 2.456789 -0.044835314 -16.415943 5.4850407 0.7466012 1.3854312 7.447484 9.194813 2.9052863 -5.899712 10.146655 4.198931 18.081985 -3.480324 5.4428062 5.5343986 3.596334 1.9324346 -0.030989327 8.121742 0.83412683 -0.29704309 9.149788 -9.223128 8.725814 0.02885437 1.0491334 4.7314396 3.330981 -10.745844 9.846093 -3.7264109 2.8085887 -2.9796643 2.9084027 4.7474213 2.524159 0.42603555 -4.586761 1.8287249 -7.392512 -0.87260276 -2.4168935 -0.6200135 2.5260494 5.677135 4.0978208 5.992797 5.436065 -3.7401338 0.29828006 -4.219158 -2.0485797 -5.038549 -9.036742 -16.168282 -5.5198336 -1.124419 -8.111523 0.25885165 -5.456601 -0.824726 -3.7838998 3.484422 -7.138711 -2.3686047 6.1459317 3.404676 -3.276773 1.3507643 0.79519504 0.9458536 6.653685 0.2346341 -0.5694211 -4.950824 -3.4048421 -6.663327 -8.17632 -0.78413844 -5.4004707 -0.6188323 10.88178 1.1118312 5.5649486 -4.2135177 1.6379442 -6.8278093 -1.4926379 11.892009 -0.09332645 5.071472 1.4200575 13.45415 -0.589408 -6.087308 -17.26682 5.123972 -4.535014 7.811224 2.361297 -0.094962046 -9.116384 4.229172 12.287094 10.727912 8.1958065 -0.2633243 11.195133 3.4192653 -3.9384212 -8.027014 3.4799101 0.70895386 5.7113514 9.116648	Trichodimerol is an organic heterotetracyclic compound found in Trichoderma longibrachiatum and Penicillium chrysogenum. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an organic heterotetracyclic compound, a cyclic ether and an enone.
53262330	8.82831 10.520021 4.6393514 -26.161228 8.644518 -15.874287 -8.653439 21.460663 -21.989756 11.450251 17.947903 -38.802074 2.1615658 -10.037894 -8.831752 -12.39198 -10.83661 20.227665 -32.163868 -3.178524 -22.997614 -14.293875 -1.3720009 -51.5428 -10.096068 36.031387 1.380784 33.271572 -20.816236 -17.631014 6.565879 -18.229515 -3.6160371 21.973814 24.743258 19.93035 -26.086815 53.17464 -12.753955 27.048151 -10.094031 -36.8991 -2.664469 -6.5269814 -36.081028 -3.9351308 -12.076433 11.556969 -1.7242417 26.590942 24.289478 12.641648 19.700066 20.4645 18.693863 -27.604727 7.444569 -3.279114 3.2921307 -11.117422 -9.372713 -43.006733 3.647195 50.435154 26.456738 -1.372388 -3.3765256 -2.763476 10.51214 -10.762459 -3.822434 -8.039407 -15.326372 23.323462 -5.7323136 0.18047847 -1.7140443 22.921686 3.9923935 5.2452765 -28.326889 -6.684686 2.6362782 27.21183 9.213047 -4.0225387 15.621516 9.794113 48.340073 -22.40254 11.529436 25.666456 22.338175 -7.3191175 3.1806443 -1.2742938 1.2063452 -0.13601393 18.783962 30.612694 20.887875 19.757053 -19.856527 -3.148552 -30.324005 21.683697 4.83249 8.559714 13.568596 37.820717 -17.309225 21.569006 -30.417412 -4.693079 7.6441073 -6.589652 -2.8989172 15.098873 24.617886 37.332348 42.813988 19.13324 -30.602856 -1.2809582 12.837977 -54.052036 26.061836 40.3315 3.6118853 19.443583 45.309166 -28.147875 -14.62696 15.26203 23.89655 -11.179301 20.538319 13.830255 49.476517 -8.360613 -28.787598 5.0533786 2.6307395 19.149664 40.360256 -54.25911 -19.703852 39.262653 -27.682495 5.7165804 10.51985 -1.1834927 -24.761436 11.16455 -20.12196 14.242311 23.640322 38.351944 53.021168 0.4380954 -35.63406 8.248954 -22.412302 -30.012445 26.789179 6.969583 21.398113 36.68028 -15.378164 27.556273 12.44558 33.835667 -7.7830787 2.6541204 -11.444665 -5.5109444 49.55311 21.551216 -51.462578 -53.90279 5.5177355 5.818837 -17.101963 5.8420506 29.788454 17.726595 -6.275365 1.7750301 24.514612 37.845463 7.737431 47.01612 -13.947735 -4.370307 -2.8707802 6.754583 -0.7585416 27.365881 21.50405 5.8910956 -26.11427 -1.9099548 13.943993 12.527668 8.725451 -34.291542 2.7768435 1.7799535 -0.65669435 0.90605855 -13.609216 -5.754843 20.130648 -35.33133 0.20985293 -4.261351 -29.967888 -5.311105 31.865395 -16.936342 -12.212699 17.561861 -19.084349 16.679108 -69.859024 6.895425 -20.562824 0.51430273 -27.342937 32.864822 -0.8604741 6.927294 -23.294634 -15.242658 3.0658567 0.31711698 41.497833 3.2896516 -14.869639 6.2012196 -6.9047165 -14.635781 12.668712 -8.527124 12.999885 14.438121 9.699838 -13.03271 -15.870347 26.075537 21.723122 -4.5393076 -5.8254976 13.009176 3.553122 -9.59909 20.801771 -30.757448 -28.59673 -13.767093 3.343195 -21.44984 -1.809721 -15.062125 19.793316 0.14211163 2.1378593 -28.976583 29.223885 -12.354102 -21.581575 -18.002071 0.7437308 6.7601676 4.394706 38.933636 -16.256441 -18.53581 27.176254 -19.249168 -22.012346 -8.018429 -13.229955 -9.136012 34.22853 13.220889 3.8500633 -0.5327312 25.029205 21.816505 28.699453 7.6820498 23.154333 -2.052612 10.222362 -30.598797 22.824944 -4.7557154 16.325106 22.323822	(2R)-2-[(1R)-1-hydroxy-18-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.
444878	3.9838014 20.295626 3.3515432 -4.959023 6.551469 -23.88502 -1.7693998 14.6749935 7.6384687 11.882983 12.836616 -12.939921 -1.4732215 9.324438 5.9945874 -7.2951913 8.504028 -2.2019417 -32.161106 15.324358 -18.16318 -16.30322 -19.351652 -14.405403 -15.917094 5.3893003 3.6348603 15.489436 -6.4552236 -13.8753605 -0.4561768 1.589041 4.7214994 15.621478 17.92562 7.452445 3.8585937 17.254742 1.3286611 2.1172366 -12.791151 3.2613916 -5.2915487 -7.2035546 -17.960165 0.1598778 7.776439 0.21559551 -2.2841866 8.93227 18.763027 -1.0241117 11.075044 10.932962 17.755222 -3.8466496 2.4262607 -0.67357546 -8.160746 -13.039131 4.064242 -10.885271 11.751471 15.408311 -6.753619 -0.50212574 5.8860254 2.0234625 4.8939066 4.6637163 0.8441615 8.097287 -20.403257 8.491995 -0.85303414 2.3338184 -17.86897 8.580453 4.9843984 6.168073 -7.6615667 -9.272131 -1.1530678 8.017279 1.4794071 -2.533957 11.662581 7.466688 14.325997 -9.827702 -5.2818737 -2.5290098 6.928084 4.5157733 -5.9013658 -0.6993441 14.25781 -3.6588905 5.3413243 1.7612724 9.906643 8.281194 -11.828545 -1.8182244 0.46108717 -3.2687526 1.0915184 0.41499448 6.0210485 20.637735 -16.376259 -4.706221 -10.518512 -3.1241214 12.94363 -3.354164 -2.5839636 1.5200465 12.0520115 12.004127 14.852051 -1.0648971 -25.508663 -0.72054446 10.387362 -19.044847 27.49544 13.170611 -4.404256 19.360458 10.884846 2.8423042 -17.154734 18.933079 26.661417 0.79505223 7.128527 0.550756 26.877623 16.28579 -1.1547887 -5.420941 4.691295 16.043568 26.584929 -20.919537 -6.7813983 25.54987 -23.36229 4.4115067 16.187788 0.12162851 -23.336926 3.992531 -6.8021626 5.980531 20.396963 19.80654 22.55472 -11.883392 -13.668223 0.40704578 -22.349226 -8.140753 6.9293056 -12.581324 31.90211 10.759105 -14.717882 -2.905729 6.3684874 9.10829 13.662709 -6.759935 1.4728364 -6.26577 23.506702 8.890879 -0.3108442 -1.6873399 1.0068462 -3.6203115 -6.1656485 -1.5318768 15.155154 1.8002532 -1.0093676 -4.86101 2.3864915 -3.3034492 16.38234 9.668869 4.0032296 -5.389635 -4.863513 7.834926 3.0165112 -4.355712 -2.844794 -3.1512146 -8.087572 -9.501066 11.899426 16.52361 2.0082867 3.7444396 2.5765462 -3.5237815 11.677441 13.552869 5.3557277 5.4140086 -0.555668 4.906744 2.158514 12.1995 -5.8618293 9.1402 12.476595 -0.7643043 -3.552955 -9.686491 -7.817354 8.73876 -15.036686 -11.000157 -4.9944906 2.2954888 1.6909685 -3.2976635 -0.4941017 12.157521 -7.191252 -4.5817575 -1.7544159 2.575782 16.174984 -3.3943238 -3.8133533 -5.137155 6.2056913 -0.16688219 -2.0074377 -4.788335 11.732346 -3.4785616 1.4330026 -8.897959 -3.5484002 -2.3292751 14.088981 7.625193 5.194829 0.75072145 -3.00077 8.070311 3.9852684 -20.851568 -4.646381 -2.1636496 -3.6267123 -9.301572 -4.5163293 -1.5357795 5.409045 -4.454872 9.021799 3.664396 8.30997 -6.222971 0.30369344 7.1493626 13.309076 -2.8142455 23.1901 5.090093 -3.4155083 -13.219253 -1.3508013 2.547339 2.0441954 -7.1178617 -7.1724334 0.3988465 11.409135 -11.598487 -0.02134338 -5.982712 9.119719 -6.285717 14.87062 -5.9779897 14.867954 -6.2142963 2.14106 -16.476553 -3.7205794 8.176222 7.688827 7.009824	Carboxymethyl-CoA is an S-alkyl-CoA having carboxymethyl as the S-alkyl component. It has a role as a Brassica napus metabolite and an EC 2.3.3.1 [citrate (Si)-synthase] inhibitor.
5950	-0.27949274 1.2613546 -1.2929989 -1.4167378 -1.1239103 -2.6118467 -0.16354913 0.67092943 -0.92491907 0.12863645 1.0038774 -2.878213 0.086340636 -0.04409632 -0.7230347 -0.7848871 -0.5744536 -0.93518114 -3.1623933 1.6517755 -1.8193231 -1.9472363 -0.7828371 -1.4585477 -1.0069505 0.0831624 0.1450388 0.86375654 -0.7393787 -1.9897413 0.21087338 -0.66412836 0.29750174 2.144372 1.6041298 1.3309159 -0.72768813 0.9679596 0.09045875 2.1493242 -1.0233866 0.57241774 -0.4917887 -0.7047656 -2.2652383 0.09366015 0.018637158 0.43065876 -0.67512 1.3882086 1.50217 0.7046125 -0.41690892 0.8454022 0.89912796 0.4905852 0.6793282 0.114055246 -0.14759547 -1.4564834 -0.38742846 -1.8888556 1.7602425 2.5053327 -2.2322288 1.4680878 1.7515165 1.5026249 -0.56209534 0.54835284 0.72782457 1.877028 -2.2789016 -0.7040487 -1.1816002 -0.68981785 -1.1453676 0.48842138 0.11630821 2.3862557 -1.6397893 -0.5958489 -0.6312747 1.83107 1.0230042 -1.7645301 -0.7276462 0.93067694 1.7017268 0.0894265 -1.1026961 -0.5756637 -0.71622825 1.5390576 -0.4017219 1.458688 0.30447012 -0.009234428 -1.5347725 0.17898744 1.1121644 -0.25558472 -0.70544124 -0.7693298 -0.2356228 -1.0055306 -0.9831284 0.3040924 -1.0099695 0.045435872 -0.44754222 -1.4127554 -1.5905722 0.026543714 0.14169112 -0.52798367 1.172925 1.2962556 0.5715491 1.6205797 0.054443732 -0.031609572 -1.3438666 0.09000765 -0.23078799 -0.7982784 2.418581 2.168101 -0.58131045 -0.5826894 2.430463 0.47917727 -1.675003 1.0924673 1.5287592 -0.1397701 -0.81481344 0.47527975 3.5722337 -0.20573252 -0.4782796 -0.23087338 -0.3499426 0.9100915 2.8008 -2.9378834 -1.4620233 1.4633781 -1.0254197 0.23528823 0.30595326 -0.90856814 -2.127794 1.0470031 0.45582858 0.36052316 1.8085858 1.2702571 0.98298174 -0.7120065 -1.2768701 0.07149231 -0.36979818 -1.4447293 -0.3014419 -1.7935628 3.1385286 1.2538116 -0.7796197 -0.4860679 -0.7276162 1.3951839 0.814722 0.68391496 -0.42123955 -0.8743032 3.1382947 1.9384738 -2.1308384 -2.7370512 1.3936682 -1.0173031 -1.9535189 0.23471387 1.7906578 1.1645141 -1.1958703 0.16579711 1.1154482 1.2381259 2.2437737 1.6123883 1.1730349 -1.7455041 -0.28972894 -0.05388923 1.1356794 0.7261801 0.47342584 -0.73922783 -1.5669954 -0.11456379 0.52417964 1.1568944 -0.40822375 -0.2513453 1.3399862 0.07698602 1.4659328 0.84969157 0.6904694 -0.2087586 -0.5866199 0.4544719 1.0011414 0.66886806 -1.4365889 0.20378366 1.5608096 0.19117434 -0.6160139 0.3393313 -1.5354319 1.0860583 -3.0127327 0.25320873 -1.5059342 0.93684715 -1.6213835 1.4347917 0.58120346 2.0681803 -1.869833 -0.91387814 0.759096 0.4193301 1.0153084 -0.2760041 -0.3178498 -0.70761913 -0.37376988 0.7989701 0.24907878 0.4381082 0.22394304 -1.2307087 -0.64075774 -0.48532188 -1.2384515 -0.3763718 1.7420665 0.7752613 -0.7944665 0.8587668 -0.6449097 0.49781364 0.9932126 -0.8750817 0.6893719 0.76592064 -0.26766086 -1.1827828 -0.2641399 0.08064705 0.61933726 0.41943178 1.7433133 0.4166696 0.9807628 -0.95778465 -0.57091385 -0.29011664 0.56974053 1.1254191 1.6545322 -0.2715818 0.17955084 -0.162917 -0.54201806 -0.88539594 -1.6926082 -0.35190082 0.25290978 0.6888659 1.8860581 -0.88519275 0.12345788 0.48435247 0.77969563 -0.27393192 2.9156342 -1.2488159 1.5053331 -1.8151 -1.3377118 -2.516643 -0.5304971 0.25891 0.99205935 0.8682793	L-alanine is the L-enantiomer of alanine. It has a role as an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor and a fundamental metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a L-alpha-amino acid and an alanine. It is a conjugate base of a L-alaninium. It is a conjugate acid of a L-alaninate. It is an enantiomer of a D-alanine. It is a tautomer of a L-alanine zwitterion.
14324897	2.2169926 3.0752568 0.44887066 -10.144257 2.1268208 -6.26747 -1.7977505 8.301236 -6.8878546 3.4903612 4.8939543 -13.088627 0.679966 -4.33332 -3.1490479 -5.52135 -3.6420877 6.5773454 -10.814649 -1.4442239 -7.792868 -4.397262 -0.44231427 -18.570032 -2.824855 10.989468 0.66901225 11.646146 -8.038 -6.11279 1.6710014 -6.258698 -0.71507347 8.2802305 8.566074 8.202229 -8.312029 19.042513 -4.4010315 10.495898 -3.1815486 -12.565401 -0.9232807 -2.5555174 -14.691601 -1.3905386 -3.9138508 4.4800057 -0.4787735 9.310244 8.847637 4.922374 7.424526 8.177259 5.918177 -10.251308 2.438253 -2.3200455 1.7826124 -4.551777 -3.3316007 -15.609363 1.8134816 17.40804 7.9490495 0.64038223 -1.0055941 -0.27415675 3.5106277 -3.4585845 -0.68986154 -1.8010117 -6.1298223 8.02102 -2.9763007 -0.6830361 -0.8250475 7.4717107 1.8510526 2.5890946 -9.394948 -2.2083073 0.1028637 9.542079 3.3303142 -1.2385131 4.268166 3.9975843 16.245642 -8.048084 2.4730456 9.499894 7.690997 -1.8684726 1.1965746 -1.3275404 0.7212715 -0.009635702 5.8858085 11.5732 6.935883 6.3372207 -6.5683 -0.6969913 -11.732372 7.590126 1.3906863 3.099822 5.1227713 12.155033 -5.947161 8.569352 -10.936225 -1.9649076 1.0443784 -2.3273869 -0.29055327 5.3602924 7.1299386 14.225751 14.662159 6.7742715 -10.233606 0.079641744 3.5605571 -18.861992 8.7279625 14.051946 1.8625422 6.2248816 16.675787 -10.955446 -5.000702 4.436593 7.555711 -4.316153 6.6978297 5.0163727 18.69073 -2.5359797 -10.519861 1.9433756 0.43336612 7.1578074 14.350626 -20.985268 -8.29661 14.253537 -11.071037 1.5100297 4.2700286 -1.8614135 -9.182024 4.958216 -7.478294 4.438352 7.446626 13.964708 18.922846 -0.0066373423 -12.2341585 3.0642955 -7.6574144 -10.624567 9.107391 2.042339 7.650085 13.097993 -5.2725363 9.058988 4.30332 11.2077055 -2.2363136 1.3269184 -3.766489 -2.6370244 17.508919 6.9557047 -18.90901 -19.102541 2.8495774 1.3897427 -5.9051776 2.1916313 10.347675 7.293091 -3.6238377 1.6264361 7.337374 14.319234 4.3283796 16.816692 -5.022221 -1.9121826 -1.6287303 1.5071139 0.7953112 10.489743 8.218376 2.0448678 -10.387114 -0.77831316 4.542025 5.626999 1.5302858 -12.367553 2.2982447 0.4851337 0.42925426 0.3464742 -5.0700803 -1.6586249 6.186035 -13.163688 0.83667254 -2.5035944 -10.88635 -1.7423238 11.802875 -5.0210953 -5.103762 7.134684 -7.487033 5.870694 -25.07386 2.9972408 -6.2913976 1.3038311 -10.297197 11.889224 -0.5470568 2.8700376 -9.33116 -5.8300247 1.1520398 0.4404902 14.801334 1.2544774 -4.991507 2.444669 -2.8689222 -4.2983994 4.4435277 -2.8940578 4.386461 4.7867093 3.748438 -3.9568756 -6.262911 8.931571 8.362363 -2.2730258 -2.5791864 3.6351106 0.8595772 -4.001802 7.750304 -10.130002 -9.728652 -5.3018627 1.4265325 -7.870893 -0.7152495 -4.6965675 6.9061337 0.18109751 1.1438619 -10.260683 9.5465 -4.3269224 -8.107815 -6.1367927 1.7599773 4.154457 0.53844607 14.252451 -5.4962134 -5.1946235 8.641482 -7.3476233 -8.968677 -1.6273255 -3.8798537 -4.1919203 11.35726 4.9310923 1.2062588 0.61721927 8.898851 7.786772 11.877057 3.2619033 7.356811 -0.5014286 3.178801 -10.784715 8.326799 -1.377899 6.3899007 7.6166563	28-methylnonacosanoic acid is a methyl-branched fatty acid that is nonacosanoic acid substituted by a methyl group at position 28. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from a nonacosanoic acid.
53654133	-0.97889304 2.1481326 -1.455949 -1.410619 -2.080934 -4.1316786 0.42524555 0.65539694 -1.837553 0.5181043 1.7309928 -4.163639 0.7464116 -0.18093503 -0.5645057 -0.64747417 -0.48540333 -1.1363413 -5.7132087 3.4088564 -3.2220232 -3.3789232 -1.4012085 -3.3378894 -1.7303023 1.4432265 0.14679858 1.764153 -1.3168061 -3.853364 -0.78354037 -1.3279475 1.1180974 4.7318616 2.1741478 2.028205 -2.2893765 2.361561 1.2696863 3.7913744 -1.7519153 0.9948193 -0.24110669 0.10419369 -3.5706127 0.34391803 0.5646601 0.5081414 -1.8602837 2.1763334 2.5960305 0.66317004 -0.58802927 2.0908952 2.6278265 1.009907 0.8351352 0.7862603 -0.054844126 -2.0193257 -1.2446196 -3.250971 2.5882528 4.9542828 -3.8603332 2.1569014 2.3382185 1.6934457 -0.9211363 0.8919911 1.5573779 2.9556458 -3.1548257 -1.226804 -1.6825638 -1.0727222 -2.3359823 0.11032575 -0.3169972 3.06203 -3.2225263 -1.025343 -0.54047036 3.4837353 1.555458 -3.0042887 -2.0888515 1.6683393 2.2293615 0.5838879 -1.3546412 -0.5950775 -0.63087064 2.7833135 -0.80300206 1.8051122 0.3107839 -1.2561712 -2.127724 -0.15526676 1.9816638 0.381257 -0.9857442 -1.4030129 -0.41780207 -1.5595144 -1.5609201 1.0912905 -1.8101012 1.265261 -0.354899 -2.3590837 -2.6546502 -0.083097994 -0.44071364 -1.0169194 1.3852172 2.1276097 1.8427696 2.3871481 -0.67438996 0.7354824 -2.2165804 -0.9696816 0.120318055 -1.0828986 4.6227503 3.788919 -1.5875962 -0.6387009 3.2642715 1.1328893 -3.075861 2.5673842 3.0109868 -0.08642288 -1.2371414 0.4195394 6.0532994 -0.00754492 -0.4695685 0.17963898 0.058525115 2.409985 5.653785 -4.144551 -2.3921368 2.811263 -1.1280437 1.1484382 0.120823264 -0.95929396 -3.4849832 1.4987338 0.71629506 0.925985 3.0401824 1.8809724 1.9600452 -1.5636834 -3.4356163 0.3358273 -0.60166293 -2.1446266 -0.4442164 -3.7263815 5.841591 2.9735875 -1.8306956 -0.13573451 -1.2378114 1.9505985 1.4356924 0.9909086 -0.26030764 -0.8157787 6.1455374 3.197847 -2.9149966 -4.361947 2.3553264 -2.2934244 -3.4926784 0.84317654 2.949424 2.3131604 -2.5567214 -0.6741325 2.4625673 1.6164098 3.980555 2.7347589 2.2769325 -3.007547 -0.71289796 0.5044989 1.4185828 0.8327763 1.2977312 -2.1183577 -2.8019547 -0.15121381 0.97695875 1.9791946 -1.0642828 -0.67701304 1.9050122 -0.17535588 2.621632 1.2726027 0.9236883 0.61569595 0.15908208 0.82895166 3.455491 1.6783158 -3.4434476 0.32709342 3.010482 0.54336697 -0.8952581 0.8158742 -2.2994308 2.1549468 -5.7184978 0.51833874 -2.204393 1.1066988 -2.5025647 2.146347 1.2728575 3.5916932 -2.8850298 -1.1197138 0.5825762 0.9255731 1.168606 -0.11918844 -0.74739176 -0.7562114 0.33224428 0.42908186 0.2955578 0.33557785 -0.2698267 -3.0534072 0.33334017 -1.5264573 -2.6265833 -0.5271754 2.817607 1.1478816 -0.81151026 2.1128602 -0.99794966 0.6508885 2.3745093 -2.3173294 0.44771385 0.561422 0.17773335 -2.2252266 -1.6309907 -0.90647614 0.22540382 0.5105968 3.830857 -0.17587882 3.0036855 -1.6497045 -0.83584094 -0.28791544 1.8051424 3.0897682 3.3722682 -0.8219834 -0.28320336 -0.94541115 -1.2503022 -2.2805204 -2.2790096 -1.4754909 0.38610524 1.4132346 3.237746 -1.0882844 0.6450348 1.0007924 1.3474157 0.28182125 5.603112 -2.4257338 2.244824 -3.1946752 -1.3766416 -3.2044537 -0.5284283 0.09553985 2.834992 0.7729977	3-methylthioaspartic acid is a sulfur-containing amino acid that is L-aspartic acid substituted at position 3 by a methylthio group. It is a sulfur-containing amino acid, a L-aspartic acid derivative, a non-proteinogenic L-alpha-amino acid, an amino dicarboxylic acid, a C4-dicarboxylic acid and a methyl sulfide. It derives from a 3-thio-L-aspartic acid. It is a conjugate acid of a 3-methylthioaspartate(1-).
70698355	2.2789483 10.9754925 -3.9216223 -17.664902 -6.3825855 -8.994322 -6.8052917 10.2617655 -6.633652 14.618104 17.178308 -11.622944 11.84543 6.336737 6.1654277 -12.72789 6.9429502 2.1726186 -28.4814 -8.100883 -1.7840589 -11.84076 -9.364863 -20.348976 -10.165125 -1.6486022 4.3821254 31.78844 -11.042569 -14.409058 -2.5685937 -0.704706 3.8496587 6.002994 20.537157 10.5175085 -1.1011944 13.046103 0.8829172 -0.8713574 7.9739137 -5.036701 -2.9436529 -17.427145 -18.7941 6.2519746 1.136281 3.7969654 -3.402824 11.219333 17.142464 -6.4584923 15.443941 17.524012 13.510927 -7.060311 -5.6267114 -5.3213477 -5.0927863 -15.398111 7.9565773 -14.473195 6.6271544 26.273472 -10.609835 8.534666 8.333909 -8.34141 17.631126 1.901375 9.689289 10.943578 -23.821001 6.0175514 -7.9415593 3.5545032 -15.602464 8.644795 8.249897 -5.4390373 -14.617897 -1.0121148 -5.6670547 8.653185 3.9142132 -1.6417726 4.967719 -0.4648739 17.807373 -5.350321 -3.9657423 4.4949784 17.979984 3.2456641 -2.363334 1.3104423 13.673598 -2.3560743 9.222843 -1.8404241 10.573084 0.27710354 -14.835403 -10.366058 -11.374392 6.1603775 -0.7316539 -4.4163733 9.345003 11.847331 -8.801452 1.7697315 -24.684227 -3.6094773 -3.32726 -7.448653 -9.8591175 7.395149 12.291788 23.591545 18.749605 3.2170584 10.052511 6.7668943 5.9424767 -32.908855 22.482399 22.506166 -3.5204685 17.874842 14.576008 -3.1907282 -20.216488 15.426814 22.034204 -4.0902905 -2.755693 8.105066 39.845383 17.23103 -13.94539 -0.59163016 -3.2717743 14.46528 18.01494 -47.461937 -5.6368146 12.95192 -29.028212 5.4557195 -7.141961 0.59139615 -30.440321 12.7355385 7.3109193 -0.49680233 15.584682 28.31807 33.899654 -13.740075 -29.92962 6.037907 -8.565263 -19.108728 6.8417454 -4.405346 10.062244 19.5898 -16.013918 6.8178134 11.12654 21.832922 -0.83794963 5.022652 -12.555967 -8.162406 30.357758 18.174217 -12.877028 -15.027827 1.2525952 -0.35544455 -17.707987 -1.759431 19.13399 8.576936 -7.351502 0.52524984 2.7479112 3.891274 4.0687556 27.8807 9.552883 -9.625535 2.3960242 3.8815675 13.387411 2.3594642 3.0375352 7.7817597 -6.9907017 0.6373762 9.843149 11.805699 0.71958154 -3.3523874 5.833809 -8.432049 5.4707503 3.6625109 -12.288721 5.5653453 0.077686176 -17.24046 6.837904 -1.7660972 4.40416 -0.37049925 21.503653 -2.9095273 -1.7428441 18.269388 -15.005207 11.134129 -28.990019 10.899232 -10.498662 6.2460904 -3.0936937 7.097199 3.7596161 8.873584 -11.04668 -14.39699 7.378881 2.4890108 11.657759 -10.086663 -11.61069 -16.099941 -0.5183991 8.663761 1.9779766 -9.332789 -0.6037871 5.584984 -1.3530372 -1.7405982 -7.069347 17.156378 6.8572135 -0.22536582 2.2196295 1.2885872 2.811409 -5.608223 10.899567 -17.460049 -5.0654488 -3.6036158 -3.0724623 -21.356062 -6.725695 -1.4764686 5.284558 11.610514 9.291315 7.431056 10.62052 -7.6605144 -10.2826 -3.796764 9.981647 5.4553366 7.269243 18.512383 -2.91605 -2.9020402 9.632038 0.78399307 -19.200531 14.879617 -14.222831 -3.7162478 16.33242 -4.2400846 -0.733965 -4.237978 21.328762 12.969324 19.58833 4.4852176 14.506567 2.219711 1.2344463 -14.672493 1.0720232 9.001172 6.9968123 7.0076756	2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine is a glycerophosphoserine that is sn-glycero-3-phospho-L-serine in which positions 1 and 2 are substituted by gernylgeranyl groups It is an isoprenoid and a L-serine derivative. It is a conjugate acid of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine(1-).
447078	6.1374846 11.75716 3.9687328 -12.521502 6.4248543 -11.882257 -5.4821706 13.25079 -7.99784 6.5908284 11.425816 -15.458193 1.9257047 -6.7658844 -4.6788497 -7.633343 -1.8017694 11.7191515 -19.992264 -0.068283595 -11.585807 -7.142906 -0.82611454 -24.69571 -6.207257 13.924301 -0.7370753 16.880539 -12.521309 -11.090476 2.1224227 -8.905468 -2.285559 11.653345 14.274432 10.132814 -10.071502 28.612211 -4.060528 12.388645 -6.467082 -15.344688 -2.9236395 -7.4159217 -21.747774 -1.2055945 -4.479019 7.404311 -1.2060213 12.637779 15.344566 6.5301666 10.88338 11.059774 10.939681 -15.352379 3.833177 -4.2232533 -1.518412 -7.9690194 -4.706379 -20.656391 4.968744 25.603653 10.56809 1.7686276 -0.5265844 -3.4589918 9.366987 -1.0580719 -0.8760132 -1.3615117 -12.018242 13.40315 -4.6636972 1.3804557 -5.025461 13.122623 2.923556 4.887335 -13.9005575 -4.421171 -0.28991294 12.756482 3.7427423 -0.39038473 9.467609 8.790242 25.63243 -12.710079 4.164314 12.645365 10.946063 -1.9478319 -0.9598905 -2.5205028 7.1297207 -3.3037684 13.681719 15.222406 12.766551 11.195469 -10.056889 -1.6131977 -18.81421 8.24645 5.8986235 0.34933782 6.9876094 20.763914 -9.8979645 9.62682 -16.572466 -1.9381129 4.9334736 -0.61023396 -3.70158 5.844868 12.40465 16.970572 23.118586 7.295953 -18.275343 -1.4955401 8.049282 -29.996698 17.531424 22.02811 4.386177 15.095608 23.462862 -13.158278 -9.042119 12.032786 16.860998 -4.052226 10.070798 7.6554627 27.956444 1.6542745 -13.1419 1.6746162 -0.96820205 9.823536 24.158596 -30.451052 -10.077448 25.923384 -18.794247 4.504029 9.766916 2.1321826 -13.711251 4.6184974 -12.201005 9.885669 15.594366 23.83279 30.968874 -2.8675349 -21.264816 2.991398 -15.59483 -14.605727 15.430432 0.2821447 16.045794 18.524837 -11.7568445 14.4630165 11.322536 18.263802 -1.7972733 0.70800704 -5.5853124 -3.6338491 29.959562 10.773534 -23.524572 -25.874222 2.4463444 2.4480107 -9.708512 1.8718686 15.512327 10.056572 -2.059386 1.3075247 10.625998 16.331202 6.226542 26.904242 -4.292262 -1.6796932 -2.7199078 2.575273 2.5189538 13.972611 7.919783 2.9708078 -17.70151 -3.8780713 8.781991 9.661312 5.1035185 -13.263955 1.3737278 1.732373 -0.114041686 4.7961335 -9.2707615 -3.0941846 9.54328 -17.742325 -0.9681216 0.3344921 -14.278429 -2.353764 20.284285 -5.5139723 -7.8085785 10.19968 -11.271863 10.625839 -36.64998 2.3172429 -11.360702 1.1359506 -12.652288 13.404764 1.1698055 6.501285 -12.90642 -10.322411 1.3575734 3.015894 25.952383 0.44861788 -9.1288185 2.2494574 -0.42674258 -4.675569 7.413429 -5.6167765 8.604882 4.6816916 5.293905 -5.4735384 -5.977571 14.265513 11.909309 -2.312611 -2.0000582 1.7781126 3.018242 -4.2325797 10.48075 -19.10993 -12.598702 -7.7152505 3.9822383 -11.760425 0.0008258056 -10.005283 15.34907 -2.517729 0.97555214 -12.407509 14.313903 -7.6471095 -10.882358 -5.491831 6.0174813 1.8359107 5.336721 24.424665 -9.517404 -14.343876 13.824802 -6.379309 -7.2085547 -5.7176676 -8.283105 -6.0289745 17.928854 5.4503136 5.1293473 -4.077201 12.064733 8.254518 17.678143 3.4333358 13.248354 -1.6249331 9.318347 -15.754984 8.684122 -0.3076889 8.450188 12.559815	(R)-1,2-distearoylphosphatidylethanolamine is an optically active form of 1,2-distearoylphosphatidylethanolamine having (R)-configuration. It has a role as a mouse metabolite. It is an enantiomer of a (S)-1,2-distearoylphosphatidylethanolamine. It is a tautomer of a (R)-1,2-distearoylphosphatidylethanolamine zwitterion.
14136871	4.991587 4.5521593 -2.4981513 -1.5879228 -6.781393 -3.8264816 -6.4235377 -1.2612152 4.8436813 9.3362665 9.838203 -8.682088 -4.5754995 16.152014 4.577257 -2.116142 14.57374 -3.7057664 -13.3087225 5.1449275 -5.940046 -16.405668 -11.315068 2.1174302 -11.018266 4.5581803 -1.0019914 19.13871 -0.6380452 -10.363733 3.2071195 0.62703526 -2.774961 7.9404116 14.751076 -0.33313888 -1.5622365 5.32411 -9.21249 -1.2749037 -6.71853 5.615395 17.037916 -5.510833 -4.771748 -5.229689 2.0723429 -1.1508665 -0.9093237 6.500279 7.169508 -8.206163 7.317145 0.29951364 2.8087325 11.382326 0.04651208 9.205622 -1.6674753 -0.39533776 9.923639 -9.219623 -4.312685 16.305038 -5.928424 -5.4649024 6.093443 7.7844825 2.3416972 -5.5800066 -8.345146 1.0356753 -10.1972065 -2.5850055 7.931328 -4.949194 -0.19856334 13.590068 4.541415 6.9990935 -4.13133 -0.8540923 -0.86780435 8.803951 2.7937303 -6.0424953 4.4876146 -7.2157326 13.938768 -5.029042 4.29746 -2.3134413 -4.1734557 1.7052059 -1.6025794 7.7163525 0.22257067 6.221717 -7.113095 -4.854689 0.9745389 -14.419409 -7.755527 2.2444425 8.014588 7.8618155 -7.008544 -10.512466 -4.6060104 8.715901 -9.723602 6.2447133 2.354408 -2.7598588 9.799149 -6.506316 -1.3112634 -4.1760187 8.199632 12.185927 4.732337 5.3943 -4.386178 -2.3018847 11.791567 -16.572956 12.839593 2.9578972 -5.3402343 10.819136 2.8802738 1.8658612 -11.832718 3.2309873 13.623652 5.167028 4.472257 4.9576077 11.944285 11.864233 -7.999124 -1.3404324 0.19186288 6.4821157 2.453945 -9.223408 -9.195211 5.8418007 -7.071524 -3.2071438 -5.9926925 -4.316177 -11.359463 4.599921 6.878633 -3.6386607 6.495131 6.2417593 9.373852 -6.95882 -5.117494 3.5266492 -7.2986345 -6.229092 -13.212666 1.1214283 11.737891 3.595769 -8.270797 -5.4529676 2.8399127 7.728996 -0.42473948 1.5252069 -5.5473423 -4.6753407 -1.4628247 10.514775 -2.195793 1.9957143 -6.3600826 6.038302 -9.896913 -1.537941 6.812716 0.9206975 -8.186906 4.464907 4.4989595 2.3893518 8.860231 6.285326 4.195288 -6.440146 6.757639 0.3912037 9.873553 -1.6160971 2.9133577 4.053812 3.7590835 1.495691 7.2896996 13.979217 3.7910242 5.5474663 8.437297 -3.1606576 3.5401142 5.7840424 1.5425503 -1.8584263 -9.560433 -9.880805 1.9156206 2.0743492 2.4899585 -1.5463719 0.51284343 2.7109492 6.686611 -8.982364 -6.2795205 1.095266 -1.0870064 -11.777125 -3.4422362 2.3543043 1.7007978 8.433506 -0.9074627 1.1281774 6.134984 -4.8331637 3.9812744 1.8871716 6.6730876 -0.17700002 -3.8275423 -14.374787 -6.5492563 0.39680374 -8.533363 2.3956687 -5.9156003 -2.0009007 9.1806054e-05 6.7432117 -5.650684 -9.004099 3.2841237 3.0811553 -4.268942 1.1880138 0.25929743 11.650203 6.636349 -4.4963794 2.1124532 1.1006508 -10.609257 2.6358938 -6.645709 2.124263 -4.9643564 -6.536395 3.3978393 -0.9995873 6.3571196 -3.0844526 2.0321388 -3.7209382 -4.3140407 12.610327 10.070638 -0.19516122 -0.39199975 4.2664304 -3.0285344 -6.789116 -14.857898 -2.3395636 0.47106016 3.2302034 1.5296935 -7.4728374 -17.441809 1.2530683 14.029241 6.004527 7.348188 -1.8872876 19.188389 3.5062156 -6.8443265 -17.481382 1.7291118 -4.269729 1.6304772 8.316528	Cneorin-NP36 is a tirucallane terpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is an epoxide, a cyclic terpene ketone and a tirucallane triterpenoid.
102579638	-2.5865898 5.661515 -0.44130358 -2.1214747 -0.10852516 -15.490165 -4.039493 3.7644277 3.8061159 2.1120737 4.7079806 -8.631792 -4.4696283 11.481491 6.4078174 -2.7264893 6.3303304 -2.633342 -17.866076 7.73776 -6.645071 -9.566864 -3.3765166 -7.5831313 -1.000503 0.8305731 -0.5719053 7.363658 -2.3404052 -3.8510144 -1.4338815 -0.94251025 6.298835 6.440432 6.3162727 3.8469748 -0.88915795 5.9314303 2.6464827 0.05462426 -5.6785116 3.7270675 -0.95055115 -5.430226 0.58541775 -0.79882646 6.191904 -0.5361412 0.12216345 11.542122 6.936877 -0.6534395 5.6031322 4.458362 3.6754684 1.5081812 -6.6299276 -1.5811311 -4.0097566 -0.801875 -0.76296085 -2.6822546 -2.1032372 1.8457552 -4.8782916 1.3638239 1.7852244 3.5856037 -1.733898 -0.06245318 2.5059776 1.8428047 -3.940068 2.189089 -2.2310503 -6.8556376 -11.35313 12.362479 5.935581 8.266396 -1.7141268 -8.267631 -1.4350638 1.4966856 2.0526884 -1.5332114 2.1359532 0.22355407 8.380344 -3.984085 -1.3741533 -6.982511 -2.3024504 2.0583007 0.67055213 -2.1928763 3.3707693 1.602363 -5.45768 -1.4837191 0.75258636 -5.849759 -10.588115 -1.5539066 7.9358187 2.8895032 -0.18079856 -4.329141 2.4330082 0.3249077 -6.358599 -0.16078201 -0.9995458 -1.4930696 11.943958 -7.9825535 0.8045968 1.9988854 6.722849 9.559104 6.45022 0.5590175 -9.30787 -4.622671 9.340675 -12.619101 9.687177 8.558211 -8.000549 4.129306 2.9604647 2.821611 -9.958895 5.5809617 17.181227 6.258344 -0.024724439 -5.649505 7.1968446 11.090182 -5.290468 -2.2781043 0.86114484 6.7533503 17.121792 -7.4629846 -3.9295866 5.985324 -9.32719 0.85884875 11.826975 -2.2269225 -13.835521 2.4336853 -2.4528177 3.6785288 11.248501 2.7195392 6.7804723 -9.400142 -8.358649 0.77035236 -4.645056 -3.897786 8.963696 -4.083019 19.91686 6.6277027 -6.898629 -4.610811 2.4885857 5.1112385 8.908126 -2.5142791 0.9940993 -1.0582098 8.193572 3.7872913 -5.2490406 2.1252713 1.3781054 -1.0538248 -11.720783 -2.1892395 3.330111 -2.138698 -4.666496 -0.9752989 -0.5120094 -0.37344554 10.407584 -0.30919743 1.4908843 2.6122246 -5.4279685 0.93522215 5.366006 0.053870887 -2.2765896 -2.2148442 0.72721004 -7.843844 3.4178333 7.7162023 0.5724578 0.9051595 -1.0562879 -0.83334136 5.5496917 4.7313313 -1.1203243 4.7123623 -2.3681304 -0.31552407 3.6891005 4.8698215 -2.894105 2.4611974 -0.08539504 -5.1211567 0.133829 -8.967376 -6.4012365 -0.9096943 -6.233822 -4.588299 3.3482842 -0.85684305 3.1732612 -2.9815335 3.2335978 9.658408 3.8005126 -0.92995226 -5.141312 -0.14843161 2.9989579 0.92434233 -4.2067747 -3.8526902 -0.31318554 -6.7285004 -5.526993 0.29940373 3.1703565 -1.6669332 4.503828 -1.9177186 -5.4386115 -0.47134864 4.137859 5.5989485 0.2997868 2.3050644 -1.1850308 3.7939026 3.8518853 -9.269258 -0.6394453 -5.5041156 -2.8997788 -5.3825665 -3.8516762 5.90308 -6.916248 -1.637367 0.69592875 1.4649425 4.176242 3.9053168 3.5821223 -2.147636 0.9843007 9.972066 14.887049 3.3148544 2.5675695 2.4193525 2.4588494 0.8291669 -6.8410964 -8.479469 -2.3843668 5.4198136 6.685759 -6.541084 0.93441325 -1.8341126 10.373856 2.6952233 3.3622117 -1.8946824 12.720844 -3.121797 2.986181 -8.601057 1.0957527 -3.9406016 4.7424116 4.200361	Urolithin A 3-O-glucuronide is a member of the class of benzochromenones that is urolithin A in which the phenolic hydrogen at position 3 has been replaced by a beta-D-glucuronosyl group. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a benzochromenone, a monosaccharide derivative and a member of phenols.
138388113	-0.406287 5.1709304 -5.8557816 -2.0776234 -1.3627678 -6.0514917 -6.413048 2.6853478 0.00399065 2.754159 5.442728 -7.496609 -1.4359443 8.258824 1.3421749 -1.724728 4.673019 -0.83684325 -11.522145 5.3792186 -5.965189 -3.781624 -1.6428106 -4.9642854 -0.9896379 -1.8794276 0.7791536 8.656931 -2.9366121 -3.9659789 -2.0020764 -0.45541924 2.861611 8.333473 2.2820094 4.00837 0.37846532 3.9033754 -1.6395258 -1.0192176 -3.7722666 2.0820434 5.02323 -2.3079944 -3.9803457 -2.596669 6.53123 -4.405975 -3.000883 5.2784176 5.0319757 0.34400612 4.8236904 3.9773386 -0.60330254 3.5661018 -5.1093726 -1.9356737 -4.955198 -1.683145 1.3910993 0.63143057 -1.7697845 3.657815 -5.3048825 1.7341799 3.5242064 5.172008 0.7714971 2.0060923 0.90156806 2.566549 -1.7329433 -1.3127043 -1.410486 -4.3096504 -4.944278 8.204109 9.676879 8.56355 0.5172545 -4.5154433 0.16551088 3.1160753 -0.067945406 -3.2148862 -1.1826415 -0.35000283 8.599654 -4.4709496 -0.40397298 -3.7923634 -2.5818303 2.3347633 -2.1548421 2.6915812 2.4965954 -1.5084972 -5.476637 0.74269205 -1.7967539 -4.5094123 -9.839463 0.005175844 6.485341 1.5777569 -3.2329664 -4.0904236 -2.2068727 4.1812487 -6.4686193 -2.2076075 0.7997663 -4.139235 4.7989407 -3.2081976 4.047209 1.9296544 0.93029296 8.576008 2.5640707 -2.848048 -5.484595 -4.499016 5.315509 -4.3378687 7.9795547 1.7934605 -1.2635622 3.5920293 5.8049536 -0.81210035 -7.856215 4.2291884 8.205665 2.330989 4.0535016 -1.2541279 2.8780985 7.5044155 -2.8890703 -1.9673346 -1.9036026 1.8833151 7.3216915 -3.1256628 -5.214363 5.8709097 -5.6789412 -0.3267848 5.116957 -3.3661907 -6.996095 0.08022143 0.7566491 -2.4574368 6.912038 -0.3553822 -0.7596143 -4.388588 -3.2077465 -0.6335738 -6.8139057 0.41166726 0.48343885 -6.639792 10.885918 3.556113 -5.741334 -5.0452685 -1.5504134 -0.43705988 7.1997104 -2.59439 0.53319484 -2.720145 3.6941366 2.626043 -1.9607258 3.0850663 3.9832265 2.6718996 -4.605755 -1.495615 3.2688394 0.15821113 -3.8595226 2.2887883 1.0984678 -0.28938127 6.3881392 2.1426044 2.1110916 -1.1230581 -3.4109647 -1.6947474 3.7169147 -1.5924774 -1.6714576 0.122283965 0.63245064 -8.484778 2.36987 5.3129983 2.3942223 4.7227645 0.34996843 -2.3044934 5.0510564 4.74368 -2.114685 6.093696 0.9280883 1.4185141 6.090141 2.2034395 -1.1283735 -0.98095155 -4.497525 -0.8932177 1.5582154 -7.567216 -6.5797014 -0.83158207 -3.2116394 -3.4319148 3.293442 -3.6505332 2.1310894 -1.815808 2.121603 7.281899 3.3737116 -0.78671193 -2.1077194 3.1136837 0.50153846 1.1249413 -0.7325599 -1.3022828 -1.8585877 -6.5708528 -3.7766914 2.8116462 -4.7471857 -2.570473 6.3141966 1.5966476 -4.1127286 -2.6466513 3.6784403 4.5654283 2.7202084 0.9363995 -6.7658997 0.86765516 4.8400197 -3.969977 2.5792408 -4.368818 -0.62141675 -3.4610815 -4.161895 2.9774861 -8.272206 -2.629059 0.36854205 1.6324215 1.7661401 4.271775 2.6043372 -3.9415424 0.070757926 9.2890835 10.143374 -5.293042 1.0854148 2.7752411 -0.16854672 -3.874038 -10.921777 -7.052177 -2.6621597 6.0000286 3.1227634 -6.3192854 0.98679525 -1.1821134 7.474725 0.85026646 2.8215966 -2.2451234 8.581665 -2.7484984 1.2430022 -5.829374 2.5166821 1.2477528 1.9839149 5.913383	(1R,5S)-benzobicyclon hydrolysate is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one that has (1R,5S) configuration. The herbicide benzobicyclon hydrolysate is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is an enantiomer of a (1S,5R)-benzobicyclon hydrolysate.
86583431	6.2713118 20.719746 4.162151 -8.447966 7.8180833 -25.549189 -2.8531904 16.374725 3.7257931 13.654205 15.347276 -17.4556 -0.8055989 8.700729 5.0626507 -9.038993 6.418686 -0.41558167 -35.388786 14.298293 -21.825415 -18.803812 -18.662867 -19.313032 -17.068556 8.028301 4.2867417 20.552263 -8.850351 -15.455399 0.60057366 -1.3015413 2.3932161 17.445084 21.100721 9.322614 2.0652635 21.597092 -0.7787836 5.1009216 -12.70775 -1.1822412 -5.4781213 -8.675179 -22.30722 -0.6421292 6.8656664 1.4567821 -1.4285729 12.647739 21.415628 0.5056125 12.932166 12.41516 19.059399 -7.089638 3.8601935 -1.1036291 -7.861507 -14.27927 3.706323 -15.939374 13.11259 20.819572 -3.9409633 -0.09131716 6.054629 1.5367479 5.842785 3.7827368 -0.014132619 7.1632767 -22.977745 10.710318 -1.3108149 2.9804862 -18.031593 11.614828 5.8261933 7.2549057 -10.715184 -8.908726 -1.0168943 11.620238 2.8644228 -3.8073425 13.938549 6.748532 20.463612 -11.528847 -4.025177 -0.14270651 8.28218 3.3890932 -5.6855764 0.45535985 14.199578 -2.1883533 7.2183456 5.216375 11.354898 10.515848 -12.919821 -2.194921 -3.3183174 -0.9793343 1.3357611 1.1462305 7.175323 24.561062 -19.32912 -3.5037165 -14.57137 -2.9046803 13.650624 -3.352964 -2.7457182 3.7730818 14.773745 16.086454 19.889647 0.37125635 -27.264528 -0.35014865 11.264612 -24.798088 30.870863 18.303066 -3.8801687 21.385738 17.085281 -0.8846377 -19.815372 20.91108 28.06519 -0.6863817 8.2458105 1.7309165 31.288897 15.607318 -4.104123 -5.148021 3.8795736 17.637964 29.926085 -27.077839 -8.255287 28.445402 -25.811005 4.8809075 16.466566 -0.17352399 -26.197205 6.1125164 -8.644707 6.020567 21.566881 23.720623 27.515715 -12.04718 -16.389824 1.5215682 -23.939863 -12.442133 9.6713505 -10.875141 32.24972 14.279365 -16.698704 -0.70595527 7.7574263 15.36936 11.678527 -5.4909973 0.14924929 -7.0304675 28.303938 11.41579 -6.6900353 -9.1406 2.3028421 -2.3662026 -7.694494 -1.1215456 18.0873 3.3851843 -2.6014245 -3.5963295 4.7317286 1.5618469 16.44824 15.825493 2.283761 -5.7383366 -4.743961 7.644126 2.710634 -1.5710949 -0.97684115 -1.4222442 -9.6315365 -10.636007 13.484048 17.487862 2.9868598 1.3297285 2.9525082 -3.7426493 12.402159 13.66609 3.5213795 3.723367 1.2425361 1.3735017 0.5244258 12.266823 -7.5973296 8.301862 14.8805685 -2.432785 -5.102497 -7.248867 -9.573514 9.745947 -21.89722 -9.325018 -8.007818 2.2996035 -0.46532875 0.5438382 0.16348785 12.887143 -8.792541 -6.8553343 0.5181383 2.171891 20.759163 -3.6445882 -4.5223417 -5.005207 5.0430174 0.3188001 0.35595477 -5.8517346 13.3697195 -0.9709155 1.62483 -10.113027 -5.5236864 -0.2058143 15.825424 7.848014 5.073652 1.7014743 -2.5460467 7.180061 5.8298674 -21.991863 -7.0469112 -2.982399 -2.7334955 -10.581509 -5.1134996 -3.7295706 8.800333 -2.9020276 9.259924 0.9644183 11.172336 -7.0691586 -1.1265669 3.7005007 12.855699 -1.9124444 22.9601 7.832589 -4.4033813 -13.740697 2.1844242 0.6514532 -0.6767567 -6.4007945 -8.689772 1.1365671 15.068784 -8.831546 0.09760011 -6.9337454 10.648339 -4.2099495 16.938204 -3.1946845 17.005363 -7.29112 2.5767014 -21.27669 -1.3001324 8.383269 7.545542 8.992492	3-methylundecanoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylundecanoic acid. It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 3-methylundecanoic acid. It is a conjugate acid of a 3-methylundecanoyl-CoA(4-).
65369	-0.5011216 5.7149262 0.7710942 0.27522478 0.19367427 -10.277624 1.7259203 0.72290844 5.455574 2.3849626 0.5056361 -2.9425282 -5.1989956 5.8910675 2.1317742 0.11628267 3.4028606 -2.9298046 -12.630732 6.550959 -4.2491713 -8.305048 -6.2311707 -1.3813404 -5.692272 1.2697592 -0.10163528 3.0636482 0.8786954 -2.6124468 0.59763867 0.50511795 1.562301 4.3626165 9.342327 0.5497651 -0.752483 4.386429 -0.18388964 -1.075008 -5.8780866 2.3135567 -1.9523234 -1.1304126 -3.2385898 0.27086446 0.7677232 1.4239844 -0.03610505 7.990437 4.5172577 -1.4797401 4.375591 -0.041359887 7.7838345 0.22120395 -1.8827181 3.6137345 -2.8665724 -1.6584204 1.9931097 -3.828519 2.132272 4.746931 -2.477255 0.71067345 0.9659473 2.2086875 0.5529348 -3.2082648 0.16528443 2.967066 -6.8793163 2.996604 1.0892473 -1.9300104 -8.223588 5.5252376 -0.4167488 1.6830828 -3.768742 -3.409792 -2.1461165 0.98554796 0.82051134 -1.0145565 5.5561857 0.24470013 3.7660375 -2.192299 -1.4577461 -0.74553835 0.5685053 0.27213034 -1.5286586 -0.882449 5.5976443 0.90153855 2.3961742 -1.8907206 5.400865 0.38713533 -6.5136695 -0.8820935 3.8220813 0.9982622 -0.15535986 0.6852651 1.5836177 2.7770796 -5.0494823 1.1278094 1.5399358 -0.57819796 6.735638 -4.2596793 -1.1591595 1.4510208 4.606145 2.8723977 4.6690674 1.4840882 -7.832341 -0.79059255 1.9421021 -7.9524 7.9465466 4.206785 -6.194766 4.60565 0.5097582 2.319788 -6.4338536 7.2106433 11.164714 1.3656145 4.882403 -1.597701 7.507801 6.8801637 -2.6316662 0.15223642 0.6234238 1.7922218 9.902343 -3.5486603 -3.9896715 8.284566 -7.152836 1.7561185 5.7028584 1.5641274 -6.6526732 1.2288036 -1.0010808 3.0789943 9.0358 4.8639936 8.699629 -3.7058744 -6.9084477 1.9140204 -5.3034945 -0.26129436 2.0445225 -1.9609957 13.444504 3.1420283 -5.10509 -0.94778544 4.9376173 6.851492 3.7803068 -0.942472 -1.5387561 0.09119943 6.252537 4.5790124 0.5169766 0.5098133 -4.9428864 0.15521607 -4.791895 -0.3873021 1.7299049 -1.8816223 2.1612508 -3.4466965 0.705042 -1.2758486 3.4055028 3.8830063 2.5056682 1.2291361 0.16137372 3.4645247 1.8362135 0.051765963 -1.199037 0.047501888 -1.0625961 -1.061749 4.5027184 6.175911 2.9690027 1.2591329 -1.4044188 1.0998869 1.6137122 5.1519976 1.9003658 -0.45797798 -3.7963977 -1.1442461 -2.112796 2.9897778 -0.63389486 2.3349326 3.2751942 -2.3558455 -2.730636 -2.302145 0.28128913 4.4472055 -1.3639998 -5.4898353 -4.356173 0.9855736 1.7086709 0.23152517 0.36090913 1.9609021 0.4391933 1.8645582 -2.3428056 -0.5556758 5.3096466 -1.1777582 -5.494188 -3.1953423 -1.8477892 -0.61734974 -1.6965486 -0.54974145 5.277663 0.73988307 -0.63185704 -3.0371482 0.37277055 -2.4968991 2.1925771 1.3186095 -2.6006773 3.3225024 3.0244584 4.504988 -0.26904044 -7.0755243 -2.4479983 2.8491433 -4.3246646 -1.3129168 0.5698619 0.0050521046 1.5966408 -1.5146252 4.1474524 0.14046063 3.2135806 -1.0819759 0.17025207 0.6968826 1.2804269 -2.6034338 6.8045015 6.5125465 -1.3894328 -4.957025 1.8552333 2.601411 1.5420421 -2.7407377 -0.5535342 0.17076164 3.325421 -4.959442 -1.679269 -3.0086327 4.7764535 0.8230032 0.8161236 -4.3505387 6.819711 -1.9387429 0.5114401 -5.7877398 -1.9938618 -0.6147412 3.7692935 2.5211158	Beta-L-fucose 1-phosphate is the beta-anomer of L-fucose 1-phosphate. It derives from a beta-L-fucose. It is a conjugate acid of a beta-L-fucose 1-phosphate(2-).
10603973	2.5077543 4.78879 -5.58663 -5.194956 -10.376143 -6.230642 -7.104865 4.9250884 2.4595587 8.53971 12.156023 -10.376041 3.5231667 19.037834 7.9960027 -5.4851646 20.696724 0.5706643 -22.555553 1.4863583 -1.5497494 -18.139578 -3.252581 -5.7859917 -5.997909 -3.5504484 1.0271361 22.854668 -4.86645 -11.034904 -0.6049315 -2.303143 3.5814853 11.425102 10.177548 7.3182726 2.9042668 6.6007295 -1.0943769 -3.3377051 0.453916 2.639231 8.500773 -17.11477 -1.011366 -5.6380215 7.3000064 -5.2452836 2.0009134 7.6740546 12.07458 -5.9963384 11.506281 9.594736 1.2523354 12.037229 -10.298647 -2.041816 -2.2784054 -4.136399 7.124272 -6.9609213 -6.079811 15.437259 -5.493845 -2.3474545 8.7823715 8.185912 2.6071818 3.8215616 0.6340637 0.5673418 -11.200258 0.065433145 0.39870012 -5.162745 -10.491663 15.319346 15.28664 13.458847 -1.5157627 -2.1837301 1.9234864 9.303188 1.3678777 -4.92368 1.1233832 -8.31833 14.798117 -5.08861 -0.7722759 -3.33406 -0.003998041 1.1026075 0.15108874 7.2363863 6.2393312 6.2865257 -7.122699 -2.6569586 2.016385 -16.042572 -11.8303995 -2.0317073 7.355458 6.8269606 -3.1522713 -8.575922 2.0756075 5.3887644 -8.208492 0.065422624 -6.3684955 -6.800726 7.0279255 -4.64489 -0.118875355 -3.7924633 7.937357 16.201027 6.586418 -0.10807325 -2.2392542 -3.1635647 12.234073 -17.063868 14.167156 4.866249 -5.5227585 11.114601 4.7597404 -2.0157585 -17.105574 4.4479785 18.511496 7.863123 -1.3373445 1.351744 13.509518 17.11419 -9.4918785 -4.1006317 -4.952312 7.364735 12.450362 -17.984142 -10.048896 3.8884466 -15.352722 -1.4934667 1.5333031 -6.905032 -26.556055 9.206106 3.8441966 -2.670869 6.661027 7.9774017 5.5090384 -11.092083 -5.4190516 6.38474 -3.2492263 -8.475298 -0.4118003 0.30208108 17.153725 12.936704 -11.790973 -10.287257 1.3893778 11.331954 4.745786 -2.7091212 -3.8383572 -6.5914536 7.3681893 7.2600193 -2.7160978 5.8863945 3.8606205 -1.7360718 -13.252574 -5.204614 5.8788843 -3.1085784 -20.030926 9.446876 2.7575316 2.2465284 8.761379 4.7907586 0.8769288 -3.678796 1.6356168 -1.6783825 11.818526 -6.456148 2.2811406 3.4956853 1.1356032 -7.836255 4.40039 10.578528 -3.9399316 1.0999823 5.3984013 -9.199023 10.249567 2.848945 -0.67147374 12.832856 -1.6332788 -7.928178 7.6083994 0.6121124 0.20898066 4.157404 4.060045 0.7837938 5.603313 -9.701907 -9.164569 1.5474856 -11.54645 -4.7831235 5.33379 -2.0039444 7.082718 -1.1727455 8.045786 13.698408 7.1560655 -7.684247 0.05670428 0.311961 1.2076267 -2.5606735 -3.8876321 -14.0233135 -2.1728451 -2.9336498 -9.424905 -0.85765 -3.3051338 -4.529205 3.5023992 1.9762629 -8.791616 -3.700774 3.7265933 10.801455 2.5216203 -0.24520054 -2.382679 2.1469262 8.226022 -7.164951 2.8079736 -7.23204 -4.80838 -7.0699697 -10.229681 0.56448036 -10.778557 0.12546895 5.724695 1.8561035 4.218774 0.7704232 4.496447 -6.751207 0.5863782 19.452667 11.81809 -4.124426 3.8224463 15.341706 0.018778533 -5.516588 -25.554115 -4.931281 -9.831295 9.736281 6.419031 -9.042965 -8.234276 0.83312964 16.9311 7.6089087 7.840728 1.6969675 20.291399 0.75916564 -3.448349 -15.592192 8.058483 2.0350008 5.007924 11.083645	Gaudichaudiic acid G is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a cyclic ketone, an organic heteroheptacyclic compound, an oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid.
49866673	5.044483 15.670638 5.6667795 -12.602672 3.3709908 -20.271318 -4.004028 10.311557 -2.8094542 8.400415 11.119004 -16.222998 -1.1352111 -0.65703475 -1.0389436 -7.0045586 2.9541097 8.310801 -29.282145 5.037948 -12.309976 -12.617327 -3.2769005 -24.348736 -10.931279 14.418377 1.8046347 19.308054 -9.975002 -12.661754 2.1105833 -8.763646 -1.2239189 14.908254 23.32023 10.050969 -9.259511 28.878796 -2.321725 12.1250925 -10.430912 -14.067951 -4.274529 -7.250006 -21.773605 0.846675 -4.094517 9.478829 -2.9609063 20.349222 18.88016 6.305225 15.422707 10.098422 17.249414 -13.790192 0.20510313 1.5756038 -2.8311803 -7.677757 -0.37797123 -23.60874 3.3110638 26.962666 6.756056 2.0028248 1.1169566 -0.6471171 8.369858 -7.596316 0.65554476 0.3275272 -15.211055 13.67957 -3.2869704 -0.50297064 -11.744821 17.651142 3.5338583 4.841541 -15.252906 -7.355834 -1.5822212 14.008833 4.71195 -0.6656467 12.155688 7.803473 26.054628 -14.502352 4.636976 9.304365 11.813651 -1.2902579 -0.59058267 -3.5158217 10.811047 -0.25666818 12.312599 10.738703 15.379932 9.058448 -16.241734 -2.1390905 -12.683179 9.619433 3.8664103 2.455938 7.9983387 19.168242 -12.6223345 10.985149 -13.880179 -3.5086107 8.648657 -3.842758 -6.51415 9.4959135 16.849457 19.30891 26.434914 6.526516 -18.32517 -2.9744067 10.415555 -36.651695 21.926142 25.493788 -4.075496 18.70944 21.055021 -9.938564 -13.083694 14.737448 25.760279 -3.1528883 11.976682 3.7282403 31.500456 7.967311 -14.922006 2.0550635 1.5195023 9.387839 30.832926 -31.092861 -12.327666 27.940952 -22.29677 3.8427563 11.873174 2.2863255 -19.464397 6.1583815 -9.680409 10.234643 20.921581 24.746838 37.10593 -5.9124537 -27.716274 6.029126 -15.802211 -13.229472 16.215103 -0.48291603 25.452467 20.404346 -15.35218 12.890868 13.763613 22.234837 1.0377022 1.7744434 -5.3886375 -0.6688259 30.891273 13.813835 -21.925127 -21.072334 -2.7899592 3.1148376 -13.427227 2.5314558 14.099647 6.220894 -0.42893156 -2.6670551 10.303202 14.155413 7.3135257 28.060644 -1.5062956 0.070442185 -0.44288442 6.3396764 5.144024 13.406771 7.802159 3.6796398 -13.188019 -2.2517264 10.174416 12.305384 7.055294 -11.611058 0.9610058 1.1355828 2.5512486 7.7059164 -6.942667 -1.4583818 6.1021976 -17.183918 -1.9625297 1.3890548 -12.9387865 -2.4581366 21.945152 -9.22568 -8.472163 9.2139015 -10.831875 13.959521 -34.647606 -1.2461423 -14.30192 1.9109452 -8.944885 13.000956 3.9077146 6.4138327 -9.552133 -8.2830925 0.31149969 1.909966 28.637749 -1.1245078 -14.044074 -2.0639257 -4.1789417 -5.4671783 5.0379925 -5.584357 10.650266 6.504082 3.1163538 -7.353067 -6.952098 13.361806 12.888763 -1.166094 -5.342971 5.4836993 7.613492 -0.17189428 10.818339 -21.789867 -15.020487 -4.420696 0.24032412 -12.554809 0.2419121 -8.31233 13.317481 -1.8159459 4.9042263 -10.059986 17.309656 -7.5800023 -9.735469 -5.1845565 4.0379167 2.7052085 9.608132 30.032406 -9.082094 -14.293152 16.896091 -4.7712193 -6.678324 -4.1213393 -7.2393875 -5.0647497 20.143423 4.057874 1.9159417 -8.402025 15.568102 11.137023 16.11235 0.46308392 19.698448 -2.035189 9.170397 -18.84166 8.082119 -2.189176 11.539418 11.414159	1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
133221	1.8822719 6.223522 -5.4018407 -2.566874 -4.290504 -5.112067 -6.3907647 0.054734528 0.82812625 2.591714 6.6189933 -7.9269533 0.10099894 13.183105 2.6941702 0.07495841 7.573435 1.0601116 -9.594084 4.102864 -3.700467 -7.513183 -5.1502776 -2.8417478 -3.5247273 -1.3889453 -0.9424211 13.22593 -0.8232301 -3.9278328 2.010047 -1.8603787 1.1624298 5.0868526 6.3139853 4.2041774 0.2507237 1.308526 -3.171455 -1.4501873 -2.2996557 0.91646945 6.321924 -6.056612 -0.05530657 -4.8075757 6.859083 -4.0728893 -0.64540493 3.5793421 7.106142 -1.8519683 3.7172012 3.7384272 -1.8369582 4.0850596 -1.0841947 -0.5926405 -1.6693901 -0.8050291 0.3172555 -4.050048 -4.328331 5.891965 -1.9760016 -0.16347173 3.5730958 5.7279177 -1.421999 1.8622799 -0.55047846 0.8073237 -1.8951627 -2.2155116 1.9146837 -3.9856195 -4.290176 11.7499895 8.7123575 8.331969 -0.82339245 -2.8368485 0.5012273 4.7947607 0.84723425 -4.444669 1.0114607 -5.1235213 12.625368 -5.5671496 -0.45248467 -4.264226 -3.483324 -0.13253276 -1.8956362 6.104847 -0.37856525 3.207312 -5.2036524 -0.5196618 -0.7987214 -10.957431 -8.005564 -1.9480245 5.550603 2.3703306 -4.2953243 -4.740167 -1.7249408 2.2598736 -5.5834017 -2.05327 -0.71366376 -1.44764 6.934569 -3.2372391 -0.44233173 -1.2808155 3.9189994 7.5896935 2.521437 1.306867 -4.261615 -1.6494727 7.7409697 -8.330107 8.25193 4.723823 -2.2975426 4.5618057 4.4311748 1.1790471 -9.544399 -0.11196329 10.008888 4.7735834 1.0134974 1.4910836 4.894964 8.4078045 -4.60379 -1.148954 -2.1450806 4.5643735 2.1372623 -5.19181 -4.9076357 1.6307285 -4.934439 -1.2027117 1.5773172 -4.044386 -12.865655 3.4594047 1.3409736 -3.3809178 4.5122404 1.1352575 -0.7752974 -5.2630568 -1.3471897 2.745184 -4.0220366 -4.547293 -2.6597314 -2.6060367 8.784874 2.9182067 -2.5557418 -5.2161694 -2.1960347 2.946731 3.706067 -0.7820299 -2.5829263 -3.135606 0.30184385 3.7032807 -3.5988925 3.7694008 1.6276107 1.0542164 -7.9815073 -2.7793977 3.1993995 -0.7240329 -5.381981 5.652755 0.6555115 2.152247 4.965441 3.0115526 3.2081559 -3.4540129 -2.4232898 -1.9601194 6.3086853 -2.0072348 0.66355026 1.2389098 2.9082627 -5.5539722 3.481184 5.8170037 2.5805736 4.5795507 2.168516 -3.092686 4.2479577 2.4933615 1.0331342 3.570338 -1.2981704 -1.8612273 2.6118624 1.4048004 1.0111436 0.298727 -1.6911855 1.0124114 4.3765306 -8.536171 -4.283694 -0.8254185 -2.8416154 -4.2785845 4.432292 -2.4564617 1.8622804 -1.4358981 3.4233572 4.776685 5.4067216 -2.8234036 1.6380391 1.0176026 -0.9368695 0.74114287 1.3495286 -5.6875215 -4.254627 -5.743015 -6.711069 1.8653593 -1.5740007 -2.1502426 2.8773463 3.6710958 -2.5438707 -2.5090423 3.5715728 4.41322 1.9308159 -0.007171942 -3.2075455 0.9865703 4.4291773 -2.801208 2.371728 -1.9691807 -3.1144826 -2.569838 -4.806871 3.7713838 -7.148615 -0.5466794 1.5341194 0.37953085 2.9391384 2.2867343 3.5315747 -2.9178796 -2.000575 11.403599 8.791029 -3.4978538 2.634168 4.5970683 -2.1480706 -5.1596975 -14.07266 -4.9539576 -4.4681067 6.779803 4.3585114 -5.5983844 -4.8440924 -0.20214781 8.885767 1.4714974 1.7048323 1.9213301 10.422696 -1.4263633 -1.2726274 -9.533752 2.3383858 -2.524909 0.46260074 6.056817	Triptonolide is a tetracyclic diterpenoid with formula C20H22O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a gamma-lactone, an organic heterotetracyclic compound, a member of phenols, a tetracyclic triterpenoid, a cyclic terpene ketone and an aromatic ketone.
11865423	3.5678031 8.759074 -0.41917613 -4.6254416 -1.8851684 -7.1302257 -4.945687 2.6269774 -4.759753 6.093862 6.239537 -5.5823236 0.15842956 4.2699714 0.008124158 -2.27543 5.317394 2.745124 -11.685362 4.37204 -5.2486663 -7.2392716 -3.010712 -8.864318 -5.371191 6.532404 3.4785242 11.631523 -2.4307373 -5.710577 -0.75668585 -5.7235365 -1.124674 7.3097653 11.909489 4.8062663 -1.1134275 7.9142866 -3.8042982 4.0990424 -1.8828522 -5.4054255 2.2655776 -0.15547596 -7.98759 0.7697598 -0.017112361 1.4240943 -1.5503302 5.538529 7.5080523 1.8142076 7.0754147 4.5457377 3.051875 -2.2656922 0.95184714 0.27938324 -0.4383178 -3.5080724 0.78739315 -7.913094 -0.49188203 9.9609375 1.8267637 -1.8033442 2.402181 1.2935833 3.0994873 -7.42076 2.4926696 1.7879163 -5.646357 0.78534085 -0.3083766 0.21087469 -5.161958 7.9659243 2.6508923 1.6981597 -5.274065 -3.093151 2.077596 6.585884 1.9944065 -2.6737292 0.13443954 0.17161614 8.759276 -6.83651 1.8041122 3.1935878 4.6000805 -1.3687013 -2.7220144 1.8597181 -0.99074745 0.4383063 0.7959322 0.22728549 4.024967 -0.9473962 -6.4680753 -2.9689026 -1.4255769 4.837808 -2.6726794 0.644392 1.7024052 7.3026867 -6.948128 -0.69477445 -7.130764 -2.7594378 2.7198477 -1.8714746 -3.6352255 4.5132475 6.2519813 7.42578 10.310522 1.5774175 -2.530501 -0.96901906 6.3129883 -14.177357 8.795928 9.905787 -5.529993 6.6997776 8.709357 -3.453284 -5.7091756 2.383831 9.187222 -1.6116165 4.4175944 1.6777104 11.030297 4.2825007 -1.8627726 0.19545983 1.0611495 7.0267963 8.20644 -9.820111 -3.4242828 8.195995 -6.4769907 0.45244184 0.83809346 -0.8131485 -10.324797 1.6508735 -2.382478 0.22227013 5.0868716 6.91878 11.263717 -4.3927174 -11.708634 4.929216 -2.75861 -5.8538585 3.9361377 -2.181379 7.027381 7.362615 -5.4572396 3.7623746 -0.18525267 8.327386 0.455707 1.1635756 -1.3314047 -0.005260825 9.166606 5.5686483 -5.0180283 -4.475681 1.4963537 1.7276458 -8.251713 1.3790818 6.133341 1.1216489 -2.8179605 -1.842634 4.7502522 6.5005074 3.8409 10.35665 0.7687041 -1.6085805 -0.1725092 5.470197 5.161509 3.7893448 3.8447394 1.5048063 -0.5785253 -0.75209516 3.276665 3.2287908 3.5051935 -2.6659665 0.7191032 -3.5012698 2.2998884 -0.11511995 -0.0049395896 1.3399972 4.0196056 -7.608823 2.6661005 -0.83313453 -1.8872085 -5.7264466 2.6836128 -3.633481 -0.86916804 3.4041002 -3.7991822 5.4845085 -12.243702 -0.04688728 -6.138676 0.7381236 -4.971993 2.7889366 3.1652548 0.45625675 -0.51399815 -2.8855302 1.8732088 -1.0957175 8.90354 -2.3152456 -5.4992385 -5.178836 -1.9287077 -2.718654 -0.24578491 -2.9330375 4.0716767 2.0193005 -1.3840289 -0.299068 -3.7255092 4.326249 8.530118 1.54711 -2.6704662 4.04221 2.9461567 -2.807734 9.551268 -4.6072054 -6.909902 -2.9249606 2.23742 -4.8580055 -3.081516 -2.8848863 1.4423983 1.9512227 5.6533003 -3.6518867 7.7840815 -2.3448212 -3.5079012 -0.9554331 0.9842015 2.5205693 2.8800967 8.612585 -0.00219132 -1.8335441 3.744535 -4.9343324 -7.4834566 1.9054374 -2.128369 0.7980404 6.867363 1.3728216 -1.8582287 -2.8201563 7.7649865 4.9898963 4.556266 -0.12826362 8.47681 -1.7776103 0.9046258 -6.5432873 3.619747 -0.65633786 3.6245008 3.3975413	Prostaglandin E2(1-) is the conjugate base of prostaglandin E2; major species at pH 7.3. It has a role as an oxytocic and a human metabolite. It is a conjugate base of a prostaglandin E2.
91859735	-2.3271275 9.6331835 5.842348 -0.01698343 0.9293037 -25.047789 2.411188 -0.9167675 15.456633 4.907603 -1.6525576 -7.154688 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.8504305 -6.4560146 11.793383 2.688532 -0.2751307 -14.779299 3.5481265 -2.700586 1.7725741 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.50187665 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.128675 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.4773445 -2.0348852 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675826 2.2456665 -0.8849634 -6.885982 9.922898 4.7550173 -0.0877838 -4.358305 11.021786 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041644 3.8765008 2.604258 3.9227138 -8.300025 8.10163 6.9527087 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.4140835 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976498 18.285799 26.465322 6.0833225 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550254 5.9930053 4.4381943 26.932388 -7.2063165 -10.398538 18.721073 -15.527658 3.4320884 12.275757 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.776036 -9.642932 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892763 -3.8947146 -3.8307428 2.0962124 14.157765 13.696691 -2.9476352 -0.74037 -13.8894005 2.8463154 -12.124666 -0.4190532 1.3232121 -5.320441 5.6249433 -11.059364 3.7986872 -1.9376395 7.742531 6.6075087 2.2565205 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733725 2.5199404 -1.0915827 6.8574843 15.635999 7.175483 -1.2477546 -4.081863 0.68873054 -0.17064294 10.499933 2.9981654 -2.367713 -10.282072 -4.9093747 -6.9835734 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173733 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.6558532 -16.437561 -7.2368507 -5.533235 -3.2487824 -1.653499 -1.4371341 10.916009 3.7739248 1.3952419 -8.576841 -2.7598069 -2.5699904 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.997362 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264683 -0.6336343 12.248741 -10.879715 -7.742873 -5.876205 15.016404 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.5612497 -16.945242 -2.047006 -4.920011 9.9335375 4.5754657	Beta-D-Glcp-(1->2)-beta-D-Glcp-(1->4)-D-Glcp is a glucotriose consisting of two beta-D-glucopyranosyl residues and a D-glucopyranose residue joined in sequence by (1->2) and (1->4) glycosidic bonds.
57364	-0.10621694 7.781757 -2.7579293 -2.7643237 1.7332363 -7.3368464 -10.141053 5.5108666 -4.956001 3.9025757 3.8303108 -6.9045496 0.90592295 10.6958475 4.5441113 -1.9961662 5.8334827 3.6899803 -7.516501 6.765913 -6.7864585 -1.7538745 -3.8435428 -9.596938 0.15672669 0.2717746 -1.2706323 10.337319 -5.4471292 -5.130851 -2.6317272 -1.3952622 3.0633287 3.8345053 1.4913572 4.846027 3.4802866 5.4916096 -3.0879953 1.7527065 -4.315268 0.9747964 6.1769238 -3.0981858 -3.4513445 -2.8100615 8.422925 -4.0632153 -1.814842 2.7714133 7.6413937 0.21845312 4.3440614 2.4547718 -3.44822 -2.7995343 -3.63769 -6.4907684 -4.97382 -0.8238001 -0.27794188 -3.360888 -2.1573942 4.616584 -0.6492773 3.2495737 -4.046358 -0.6475303 -0.46304092 2.84594 0.46762523 2.7909334 -1.6068152 -0.23038596 -1.2186767 -2.019665 -3.0986662 8.886012 7.2165847 9.641595 1.4192507 -3.8822498 2.9332027 3.1189759 -1.7346433 -2.8547177 4.257455 -2.605828 11.141141 -3.9984918 -1.169842 -4.0829625 -0.7545494 0.33757198 -0.50001234 2.2030885 -2.8469372 -1.2590531 -8.790762 1.3901439 -3.614547 -4.812709 -7.8941183 -3.2818666 3.755683 1.7805405 1.7225869 -6.580214 0.27620998 4.341796 -1.254406 -4.101594 -5.683576 -2.417374 9.361579 -6.448226 5.1087675 1.8499156 3.6461563 10.095605 2.80696 -0.3184204 -7.425176 0.46787313 9.77526 -9.350414 6.8237233 7.8599334 1.7073102 4.9834027 9.950368 0.1700871 -11.333307 3.1262026 10.521755 3.8364525 -1.7979139 -4.8952594 4.3500624 8.29708 -5.5735188 0.74036914 1.419916 5.9624767 10.864427 -8.377064 -3.2129123 3.5142467 -8.788271 4.6008887 9.252115 -5.8146305 -13.250857 1.3602854 -2.5373929 -0.18263967 5.684141 2.0529945 4.843182 -8.04323 -2.9758065 0.21500605 -6.4358068 -6.332268 4.629228 -5.737728 9.836755 3.7792768 -2.9295197 -2.1238265 -1.7839627 -1.2944171 6.8872337 -1.813281 2.9888034 -3.5193164 3.5636728 2.1019828 -7.5080643 -2.072111 11.117637 -0.07082783 -6.2818246 -2.1249554 7.3401628 -0.2507434 -7.5646477 4.782192 -1.9942344 2.0732453 11.697451 -0.6219506 -0.008225933 -2.249598 -7.732481 -0.7762752 4.1112933 0.42294535 -0.6228579 -0.8527761 1.4059432 -11.932184 2.9351275 2.8389926 0.90030044 2.8169851 3.3203452 -2.999148 6.868108 5.792149 -1.2767044 8.094324 2.319343 -1.3768913 7.6236396 0.045609683 -4.1640315 0.5961039 -0.8725923 -4.592383 3.7112503 -7.6983376 -8.043547 -4.3870306 -10.740883 -0.49034068 4.217923 -2.9687436 1.8596332 -2.6093938 0.51086396 6.626396 3.6539907 -3.6914272 -1.5280422 0.48136204 0.35491967 1.200251 1.7495263 -1.1717739 0.3479285 -8.927688 -6.5353894 0.025904715 -1.9074903 -4.5957065 5.4783363 1.8617243 -5.6346564 3.4887378 5.3039136 7.0686526 5.2402267 -1.09224 -6.208441 1.0253195 6.657574 -8.078576 0.80295503 -8.908711 -2.7233157 -3.0521312 -8.177174 3.0453079 -8.761804 -2.7945669 -1.6573642 -0.9061673 2.0934963 4.0147142 0.84338367 -1.1009322 0.09072229 12.139189 11.912484 -4.845854 1.8171616 3.5784686 -2.7099595 -3.8258317 -9.466936 -8.096392 -6.295041 5.199167 4.420684 -6.0238166 3.675715 -0.74305123 5.9244432 -0.4561115 2.866665 2.372453 9.537503 -2.453629 2.659561 -5.8736906 3.0845878 -0.9796542 1.4892702 7.1537905	Carmoxirole is an indolecarboxylic acid that is indole-5-carboxylic acid bearing an additional 4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl substituent at position 3. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. It has a role as an antihypertensive agent, a dopamine agonist and a platelet aggregation inhibitor. It is an indolecarboxylic acid, a tetrahydropyridine and a tertiary amino compound. It is a conjugate base of a carmoxirole(1+).
123619	-3.5397215 5.3690434 -4.4964643 -3.5184715 3.1226864 -7.187743 -10.682615 4.7158065 -2.5119746 1.7217022 7.090243 -8.253635 0.8648735 11.536526 5.489059 -3.2684114 0.4771822 0.84632826 -12.531696 4.895812 -7.8496623 -1.3298509 0.17797865 -5.9974766 0.22539645 -1.3113782 -2.5432153 7.8220043 -5.210665 -4.8675685 -1.5356233 0.46074873 4.1507936 6.041027 -0.31482387 6.971812 2.2644715 2.7729564 0.94492525 -2.599035 -1.8832381 2.2635334 2.641115 -3.779606 -3.9574585 -3.4972064 11.655786 -6.416243 -0.7792851 4.737607 6.204742 0.40970668 5.8861732 4.8421164 -2.31858 0.89732945 -4.9952836 -5.506127 -6.6770263 -1.8803173 -1.0805674 -0.065802 -0.961743 0.68151355 -4.126016 2.3612108 -0.69473237 2.1492517 -1.7855211 4.658182 1.8604383 1.5419146 -0.9951567 -1.6497182 -3.638746 -0.65254915 -5.949555 8.12389 10.284154 10.740005 4.2640553 -3.1275184 2.9657636 1.2944834 -2.8657012 0.50773954 0.434934 -0.9022298 9.533313 -3.825142 -4.545184 -9.247913 -1.4569819 0.4914472 1.3774931 2.3501973 2.2030532 -0.01920715 -7.2950554 2.5745869 -5.7635794 -4.300037 -6.3267407 -0.8613245 5.1410685 0.1836138 -0.4087804 -5.0880375 1.2413012 3.4996903 -7.161512 -3.669922 -3.3329923 -6.236663 6.752671 -2.7709026 5.865172 3.3163798 0.9836034 8.876738 4.0709596 -3.3757381 -7.136944 -3.5187683 9.812759 -4.995146 8.943723 3.472981 1.2912121 1.6483996 6.6258707 -0.09828311 -8.067498 3.2903225 7.9362674 4.003496 -1.1006248 -6.2191052 3.081513 8.211077 -2.5224524 -0.8247166 -1.4965553 3.008543 10.574747 -8.533124 -4.262629 3.1448617 -8.338468 0.047894266 11.204551 -6.5276003 -10.512159 0.7348547 -1.5158279 -1.4753385 3.734165 -0.06483187 0.06787827 -7.995395 1.0107489 -0.79186106 -7.8812075 -0.7132231 6.239 -5.942876 10.654502 3.7473779 -2.6604154 -3.1608384 0.18783551 -2.7346504 8.926717 -2.8325145 3.540868 -4.553147 4.6807904 -0.63569885 -3.334342 0.27187434 7.3474045 2.0994658 -3.9722426 -3.2433093 5.4244194 1.2240691 -8.295745 5.6218896 -2.3131297 -0.5872337 12.04138 -0.7229139 -0.037666686 -1.8447633 -5.245862 -5.940196 1.1048594 -2.9383538 -1.3566283 -2.8045847 3.3163404 -12.464724 2.9411697 3.468035 0.4893417 6.6358047 -0.6315699 -2.4401207 9.867428 4.8739667 -3.0065353 10.178835 3.6174297 6.3657002 6.3504767 3.6860316 -1.2203722 4.791544 -3.675554 -3.4068398 1.3064857 -13.997917 -10.012939 -4.1028714 -6.6052084 -0.40679353 9.566901 -5.8818703 4.5116878 -5.087798 0.16921549 13.396465 3.6201015 -4.0049605 -1.8278081 1.6732278 -1.1656089 1.2341954 1.5478624 0.70740354 0.15351637 -7.791438 -5.0499234 1.4756762 -2.272858 -2.5499556 9.807975 -0.34172967 -5.900004 0.12934677 1.034631 5.9386163 7.7789345 -2.6073918 -7.229895 -0.39098048 4.1909156 -3.482337 1.1343615 -8.569811 -0.4876731 -2.4742491 -6.5583677 7.057776 -8.181521 -2.457212 -2.9108095 1.5588706 -0.8748189 6.8541875 3.4771748 -2.5912898 1.0398628 11.163108 13.918462 -8.0913925 4.663242 5.7591267 1.3485141 -1.2926772 -8.360461 -8.714668 -3.6176627 10.363289 5.3449426 -4.611435 5.3315043 -1.3949959 5.5287676 -1.1093193 3.6365128 2.0684686 5.840783 -5.5487604 2.1230462 -3.68404 1.0850047 4.1047997 0.09128496 3.9149363	Etoricoxib is a member of the class of bipyridines that is 2,3'-bipyridine which is substituted at the 3, 5, and 6' positions by 4-(methylsulfonyl)phenyl, chlorine, and methyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a sulfone, a member of bipyridines and an organochlorine compound.
91848165	-5.5824604 11.302858 6.876 -1.4684162 0.9938554 -33.524597 4.14857 -0.77644753 20.022263 8.051879 -0.29984233 -8.558341 -15.70232 9.421261 8.47485 -5.1053863 8.930358 -15.493694 -39.28566 18.958757 -9.64137 -25.689028 -19.353603 -8.825173 -14.230656 3.3553843 5.299989 10.438486 2.443062 -10.458373 4.3680916 -3.6979034 5.274327 15.001355 27.740099 0.75213385 -9.148841 17.307112 4.8090363 0.6090659 -18.022678 7.2710185 -3.038358 1.9864674 -5.4703403 0.18139541 -1.5751381 12.802234 -2.2049978 35.624523 12.421993 -5.3747582 17.453064 3.522725 25.891668 -0.2509977 -6.440708 17.051897 -6.27687 -4.5341997 8.045539 -12.289747 2.5985208 8.941622 -11.062257 0.4141038 8.243874 6.639098 -1.4093617 -12.36365 1.6339557 8.024542 -18.180874 6.772206 -0.5045198 -11.498263 -29.15113 18.289906 -0.99054044 3.7315986 -16.33878 -12.551799 -9.903565 5.168335 9.926214 -4.307495 15.43653 4.7982035 14.097845 -5.2771587 -2.1499414 0.13006659 -0.6393987 7.1121235 -3.4178407 -8.127688 14.911155 5.002613 -0.39479405 -6.181138 16.644958 -1.1919346 -23.697798 -1.2209201 14.852802 6.4369974 -2.9933157 2.658229 3.1660786 9.153074 -12.943953 10.378623 6.068834 -3.3895628 24.51405 -16.5007 -7.1835456 9.561254 17.036814 14.318566 15.52021 5.8688073 -19.216434 -6.223797 12.00895 -32.33938 27.827347 14.070245 -20.547464 14.13608 0.34318715 8.332393 -21.964573 28.927496 35.41443 7.169257 8.213332 -6.016853 28.0793 23.212618 -13.9551935 -0.5395291 6.4842257 8.382827 37.60198 -14.115624 -13.037454 27.97268 -21.658733 3.5279906 14.354607 7.09743 -16.834854 7.286539 0.7927723 8.97216 31.403217 17.389204 34.156876 -7.3198395 -31.80801 1.1826895 -15.699883 -1.4741194 10.22977 -4.8446927 46.864582 13.3299885 -19.54226 0.124386325 13.283198 19.024502 14.645462 -3.7327785 -5.6909056 0.36957902 23.494818 22.794676 -5.6963124 -4.099269 -17.709305 3.8477545 -16.553732 0.9227355 1.8388081 -5.9885793 4.705221 -13.563894 6.364881 -1.2320083 11.806095 8.893985 4.4298124 11.249691 1.1192049 12.636516 3.489399 1.9937307 3.857278 4.213916 1.1003786 -3.1070077 9.168274 22.917881 8.574263 -1.8503275 -3.0833635 1.1733558 -0.5667802 13.520245 3.4052482 -4.3624916 -12.322719 -6.4773374 -8.497205 14.45483 -4.5216484 0.054447666 8.693612 -9.870747 -3.662304 -0.35668966 -2.1811612 16.729517 -7.3579354 -15.829239 -16.130913 6.184942 6.8406796 9.225091 -0.38253713 4.2336564 3.7068605 2.378965 -3.7902424 2.6783547 17.545012 -1.6810174 -23.816973 -10.445312 -4.9160004 -1.5343354 -0.5519298 -4.9801383 13.908827 4.046482 2.8941495 -11.730458 -5.084563 -3.0555184 6.262227 5.832342 -10.82342 9.414153 10.556962 13.557178 0.4701609 -24.60751 -10.691963 6.051754 -11.385061 -11.841109 4.2964363 -2.4810393 3.3238938 -6.974317 11.876936 10.357904 17.883583 -4.3579626 1.9824741 1.0311774 2.6315718 2.345749 25.799122 23.696531 -3.1157014 -11.488999 12.714475 11.489838 -0.07719922 -4.022861 4.489127 0.64258444 17.108912 -15.597914 -9.610059 -5.986719 20.759493 5.8509398 10.004804 -10.626757 29.53735 -2.9179144 7.5168347 -26.384369 -4.4191027 -5.923505 14.763871 6.886312	Alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is a linear amino tetrasaccharide consisting of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine residues linked conesecutively (1->3), (1->4) and (1->3). It is an amino sugar and an amino tetrasaccharide.
53356735	3.9704862 19.086836 7.2343335 -15.513847 5.3887477 -31.651 -2.467661 12.544233 -0.1579532 9.354184 11.083777 -24.685514 -7.946002 2.2508004 0.007896438 -8.5273075 -0.1896609 3.0133646 -41.975887 10.420507 -20.79645 -22.829361 -9.460783 -31.52592 -15.729322 20.233257 4.583024 20.862165 -10.364629 -16.224056 4.5563865 -10.494638 0.54241574 20.924301 30.186272 12.364167 -14.078186 36.32174 -5.6157284 15.584733 -17.121883 -16.50513 -5.575068 -4.9355526 -24.778414 0.62387776 -5.882595 13.511718 -2.9765987 32.28062 22.754051 6.1944876 19.836004 11.896998 25.79983 -14.456274 2.1389515 7.238941 -3.6035845 -9.188921 0.059885025 -30.9564 8.260308 32.02489 6.5228806 1.1843802 2.4874973 0.7644314 2.7543812 -9.991477 -0.10325025 1.7344825 -18.935377 17.433023 -4.3570957 -2.7301142 -16.846096 21.017904 2.0145893 5.936726 -22.315704 -12.291606 -2.4586809 16.319567 8.244279 -4.689839 19.36535 10.128458 32.647972 -13.696128 4.41137 8.9279175 10.188072 -1.0888216 1.8245926 -3.2749677 11.376845 2.289394 10.685462 14.141845 21.394009 12.17736 -23.157583 -4.099513 -7.2028613 10.61706 1.4783878 9.91069 9.052084 22.242413 -18.20368 13.898973 -12.237844 -4.0818725 17.707645 -11.99154 -7.7510333 12.890967 23.173813 26.533752 32.152344 12.1091175 -30.897549 -3.6532514 12.13102 -44.220703 28.6299 31.387033 -9.856706 19.52987 24.379854 -7.6792264 -19.07469 22.194218 35.36158 -3.3195567 14.6710005 1.1230038 41.040234 8.0966625 -20.793245 1.6788576 5.2579 14.058226 43.375694 -36.416134 -16.496544 35.750908 -27.9542 5.441926 17.468388 3.4445286 -24.121878 9.966324 -10.872494 13.677896 30.634892 30.708105 45.512814 -5.768417 -33.87109 5.814814 -21.198614 -15.748164 20.425287 0.66721296 40.12664 21.848705 -17.879879 13.876846 14.920662 31.274534 4.6996527 -2.5100572 -8.324597 -0.84512687 40.44293 23.143705 -28.564037 -30.215696 -7.756394 3.8601403 -19.297846 4.191337 17.259357 5.5522895 2.3806803 -7.3755918 15.633999 17.852554 11.352149 31.713343 -3.778696 1.7503169 -0.41618332 11.176629 2.7841353 15.069617 9.238936 2.8425431 -12.860773 -2.9014862 13.699774 17.8743 10.96798 -15.262581 -1.458919 2.5453892 3.2196593 10.419256 -2.4483151 -4.2468657 2.9349613 -18.443962 -6.066407 7.2334576 -18.321854 0.060664475 24.085697 -14.77947 -10.475269 7.2610073 -8.628722 17.660088 -39.32041 -6.8462768 -19.667587 2.9291203 -9.940287 20.278997 0.46139932 7.246066 -10.571228 -5.157317 0.025073834 -1.0949247 32.860718 0.69402516 -19.620735 -2.2308269 -5.0268292 -8.527418 6.5273876 -7.0701303 19.422825 9.678717 3.4345014 -13.230579 -9.595423 13.002908 15.268393 1.3410081 -7.1187363 13.339969 8.481252 2.497109 10.544673 -29.571787 -19.122658 -1.5646251 -2.657382 -15.880628 0.9058895 -9.531634 14.508236 -3.170527 9.403159 -9.448045 24.651556 -9.605415 -8.436224 -6.711348 0.49255863 1.5798573 18.733599 35.910934 -11.137746 -18.003239 20.652155 -2.5417674 -6.424714 -7.572885 -6.2610803 -3.9170003 29.178047 -0.6204504 -2.540765 -5.124835 22.744743 13.718177 19.255745 -1.4810276 28.997866 -5.0322924 8.7776165 -28.88846 7.04115 -3.5750258 17.923365 14.118797	Man-1-2-Ins-1-P-Cer(t20:0/2-OH-24:0) is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t20:0/2-OH-24:0).
14526	-1.6943289 3.8258789 -1.7190595 -0.76087177 1.690844 -3.747271 -3.9578137 2.3525357 -0.9114913 0.37941507 1.7162411 -2.6170397 1.0508623 5.330742 2.0259507 -1.6317228 0.4126581 1.3395995 -5.1604114 2.5670915 -3.305196 0.039518714 -0.3171366 -2.7474353 -1.0667676 -1.6107795 -0.8552359 2.958473 -0.9511248 -2.5634065 -1.1569202 -0.3784291 2.2242208 1.6843674 0.9747686 2.4276268 2.0605788 1.32348 0.20292625 -0.8919194 -0.19768557 2.1409125 0.7071132 -1.5600821 -2.1257544 -1.5044305 4.121354 -0.90242255 0.26057556 0.73622406 3.622644 -0.31903887 0.9476253 1.8558449 -1.9301099 -2.0320575 -1.0919155 -3.9532077 -3.1668375 -0.13457485 -1.5923201 1.4172739 0.13118434 0.58888143 -1.4037013 1.364727 -2.078129 0.8995817 -0.04823929 0.78322786 -0.2700192 1.931959 -1.0270773 -0.7427325 -1.0841248 0.016877532 -2.8064034 3.1897767 2.678033 4.255474 1.9435402 -2.0420785 2.324003 0.8458241 -2.9103296 0.108978696 1.8031532 -0.9736752 2.7319782 -1.9324118 -1.6192231 -3.233667 0.10604091 0.8576983 0.33105966 0.7964876 -0.6761176 -0.30609494 -3.7359183 -0.44449013 -2.9818506 -1.2940032 -2.6390545 -1.4904763 3.0698812 -0.0572069 1.4843068 -2.6757956 -0.08310246 1.6451882 -1.2281889 -3.4443178 -2.4478486 -1.5913008 4.521774 -2.1132002 3.462669 0.58630747 1.7281187 3.1936727 1.600325 -1.087115 -5.6360483 -1.8786967 5.347474 -3.053268 4.2912216 2.1223378 1.9102895 1.1444978 3.2619615 0.09661348 -4.8350706 1.5607274 4.9026475 2.308341 -0.6705422 -3.2528067 1.323136 4.787805 -0.46745726 -1.0966412 0.6348911 3.6302185 5.801548 -2.1622944 -0.14882001 1.2702458 -4.043697 0.6990164 4.7733274 -0.9961078 -8.722862 0.19722554 -0.6306635 -1.0435469 1.9452316 -0.47476676 1.0268829 -5.3153853 0.6216277 0.47177732 -3.491761 -2.0344505 2.3618774 -3.5179548 5.420285 1.4962586 -0.93140465 -1.4900178 -1.3488839 -2.2898421 4.3040543 -1.7741216 2.7054403 -2.450357 1.6374289 -1.3407286 -0.7070138 1.1117636 3.9490893 -0.7926705 -1.3876688 -0.84028065 3.9721963 -1.6684556 -4.4011292 2.108326 -1.0087627 -1.3500096 6.757103 -0.8803524 -0.64025617 -2.1375442 -3.3770103 -0.7929089 1.724596 -1.643834 -1.0760989 -1.4494869 1.2574358 -5.1187725 1.6746114 1.7395278 0.42175424 2.2811415 0.8433357 -1.7319677 4.735361 2.222003 0.21747589 4.639976 1.7180994 3.0786223 3.7111492 1.5483508 -0.88588214 2.6521378 -1.4671987 -1.8198613 0.9000057 -6.929341 -3.7826211 -2.434053 -4.6470428 -0.20225613 3.4980066 -2.8619497 0.812811 -3.3652797 -0.3533337 4.2763686 1.5439268 -0.88575053 -1.4545944 0.018645972 -0.47188944 0.26570743 1.4696809 -0.32127085 1.5338584 -4.220401 -2.658044 -0.47469082 0.15982705 -1.5935938 2.5580087 0.3358057 -1.5044975 1.6119562 2.396249 2.575122 2.2928581 -0.78138655 -2.640942 1.1783925 1.7526025 -3.8036385 -0.055508275 -2.92631 -1.1085696 -1.1535499 -4.752582 2.3570213 -4.497061 -0.41302076 -2.209349 0.13890406 0.083706714 1.8907034 1.7030727 -0.220772 0.609376 4.3460355 5.4699597 -2.4885976 3.1497915 1.7636669 -0.30096877 -1.460451 -2.8991015 -4.352467 -2.6733751 3.677441 1.6897383 -2.3054466 1.4282739 -1.0964406 2.3535142 -1.2970171 0.6318786 0.93670624 3.8739023 -2.4001737 0.7439008 -1.6013484 0.27383205 0.5072801 0.10042753 1.6410538	Quinoxalin-2-ol is a hydroxyquinoxaline that consists of quinoxaline having a single hydroxy substituent located at position 2. It has a role as a metabolite. It derives from a hydride of a quinoxaline.
91820143	2.7703419 7.7830772 1.7625284 -1.8651923 -1.6045746 -7.724399 -0.3231086 1.2897506 4.189618 2.8962939 4.247738 -2.4366314 -2.6240242 5.46719 0.67382497 -1.2420352 4.7631917 -0.8574306 -10.399363 4.2896247 -3.5393946 -8.608387 -5.224663 -0.7322054 -5.884307 1.0399139 0.185528 4.3154283 -0.4142976 -2.8041165 -0.5624779 -1.6234112 1.5529001 4.308688 7.388304 1.2866426 -0.703193 5.3986297 -2.0902677 -0.5169561 -5.9780526 0.99263245 1.4435427 -3.2772548 -2.657068 1.9524179 2.0878606 0.02819103 -2.69902 3.0459304 6.538712 -2.7730918 3.9573486 1.0492802 4.947341 2.117225 -2.8508313 2.0255013 -3.9413126 -1.5626053 3.500904 -3.410611 -0.63650054 5.7764378 -0.81817925 -0.3313136 1.9833938 3.2688408 0.476204 -3.5353818 -0.91471803 2.7450266 -4.7542477 0.858866 1.7783604 -0.8690507 -5.408954 5.837141 1.4919164 2.273027 -1.9298145 -4.3950663 -1.8187908 0.23811954 -0.65694964 -2.1816556 5.172987 1.003531 6.016629 -2.5983028 0.698616 0.43782157 -0.79226613 -0.544812 -3.94713 2.2628112 5.1769857 1.654003 -0.09450261 -0.72945195 4.7640963 -0.77068913 -6.790385 -1.1017402 2.7612789 -0.12604599 -0.12422632 -2.0904734 0.86992383 4.271304 -5.4082603 -0.24632102 2.5405338 -0.27962792 8.997031 -1.662785 -1.3357648 -2.065834 4.1440496 2.916614 4.856965 0.0077879876 -9.415268 -1.2219484 3.2971647 -8.123497 6.453919 5.014793 -2.1714587 5.030776 0.8012431 2.0753455 -6.209035 3.5679805 10.6162615 3.5817413 6.40681 -0.67711604 7.5573196 5.9431705 -0.5470608 0.39075568 -1.1143676 1.3690839 6.6213827 -4.202488 -3.2557778 6.910902 -3.7248816 0.5012734 4.2557445 2.5081263 -7.7076406 -0.82237643 -0.47565538 3.0002975 7.394224 4.0625396 5.5604362 -2.947405 -4.9557405 2.38761 -4.732321 -1.6647409 0.2700201 -3.1788893 11.017752 1.777073 -7.098048 -0.9156598 3.2529316 6.5500445 3.590291 -2.3771996 -1.8398508 -1.1830504 5.101721 3.3544655 1.9608468 1.3223478 -4.4278426 0.31553805 -6.6966686 -0.38018575 0.79312474 -1.9783188 0.8829602 -0.46467564 1.2760764 -0.24887961 2.807102 5.782352 1.7070312 0.39220577 -0.96232927 1.8360167 4.2738204 -0.7413161 -2.337983 0.89707565 -2.0301173 -2.0215394 3.4392545 5.718194 3.978343 2.1661677 1.2673485 1.6063441 3.8792033 5.77332 0.9767621 -0.6235515 -2.5468168 -2.990525 -1.5994183 0.49277335 -0.49486 1.6260741 4.4708843 0.6241882 -1.2783343 -3.2664106 -0.9995626 3.8568497 -1.1686317 -6.2946033 -2.4111512 -0.43004286 0.79002804 -1.374224 0.9799909 1.8859825 1.1978223 1.6502162 -1.7287047 -0.5619237 4.087824 -1.8597881 -3.2491016 -3.0316885 -0.9314083 -1.2160515 -3.4068437 -0.8899088 4.2384043 -0.85775137 -1.6061178 0.9387512 0.753772 -2.3081994 2.3961582 0.23216578 -2.178486 2.3846722 1.5421369 2.6241894 0.689559 -5.1152773 -0.4060065 1.7040237 -2.433618 -1.6649157 0.50309664 0.027257333 1.2128499 -2.389122 1.903828 -0.5934391 2.1040223 -2.332015 1.9883983 1.3057245 1.0497937 1.0783246 6.5222826 5.7348113 0.61721766 -3.594353 0.8350788 1.6030371 -0.49359596 -4.785096 -3.6066735 0.93034285 3.125632 -5.0052967 -1.7307352 -2.626922 4.1229396 2.101265 2.1908631 -2.6253626 8.3888445 -0.48203784 0.64355594 -5.951094 -0.3701762 -0.7425369 4.8011193 3.931453	5-epi-valiolone 7-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 5-epi-valiolone 7-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5-epi-valiolone 7-phosphate.
2164	-0.4427932 2.9661345 -3.19781 -1.1244373 -3.5866365 0.13302407 0.14629889 1.3180168 1.317865 -0.5879176 0.12221521 -4.8176565 1.5248003 4.433442 -1.7805209 -1.9932835 1.9998574 1.6637204 -5.055739 0.4350418 -2.6393166 -3.5808988 -0.31495178 -1.4188778 -2.5810277 -1.1713269 -0.7556766 3.8155117 -2.4893496 -4.127618 -0.3899018 -3.5201616 -0.26899782 5.5556345 4.3073945 2.8242502 -1.7929802 1.7254107 -3.2381158 0.8719344 2.5135899 -0.7139238 -0.053219005 -5.2841716 -4.8797693 -1.405195 0.20221034 3.360342 0.08657917 1.3047324 4.3431845 -1.0853229 1.4134766 4.8869386 -2.4233437 -1.5452774 1.1894878 -3.0595763 -1.1287527 -1.1904924 0.09364168 -2.4064004 0.5226697 5.06984 -1.9397969 0.16304572 2.9037101 4.8507247 -0.036958255 -0.1709812 -2.0233266 1.0182998 -3.9679482 -2.538314 0.67445827 -2.8805258 -1.0650837 4.3814044 4.4162183 6.2703624 0.87658346 -1.2818434 0.576134 5.9446206 -0.27727404 -1.3356023 2.6412323 -0.33628264 5.710474 -3.298413 -1.059847 1.7990091 -0.15071958 -0.49879912 -2.1231184 5.085469 1.0841959 1.7906437 -1.6694934 0.48909864 -1.8568591 -1.9964292 -3.9632125 -0.34369493 2.166363 0.46538985 2.4448256 -2.438604 -2.908213 4.619523 -2.4748623 -3.0967753 -4.391902 -0.95552325 2.442013 1.1616001 1.6983739 -1.286641 2.1752477 4.8544292 2.901662 -0.55884016 -6.312496 -0.9251391 4.279907 -5.914012 6.6133614 2.7383103 2.8768864 4.285858 6.517468 -3.708898 -4.9314823 1.3205719 6.412509 0.23818617 2.8126893 1.9751942 5.2520885 5.4085245 -2.0304413 -1.4085134 -2.8867288 2.3281732 3.9733357 -2.6105223 -3.0766175 3.754003 -2.4816742 -0.9900022 -0.6329122 0.48110154 -11.542059 1.8234928 0.59734523 -3.793573 4.4165106 2.7112112 2.4760494 -3.744783 -0.8758099 1.7566533 -5.37361 -1.7804677 1.5729574 -2.390685 5.046039 2.8038158 -5.0590982 -2.7828062 -0.76252407 4.7572446 1.5084422 -1.4533404 -1.4166385 -3.7279925 3.5773525 4.3538036 -2.5204978 -0.46711594 0.17047533 -0.6453044 -2.368358 -0.5743432 3.5762167 -1.8248743 -3.5952847 6.555739 2.7389402 1.9125677 3.996541 5.904622 -0.6549264 -2.700379 -0.34561813 -0.6777553 4.9719586 0.27102137 -0.08074547 1.0964056 -1.9978776 -3.3949761 1.7221825 5.453896 -0.4880185 1.177392 3.4348795 -3.6174135 2.5655386 1.4022007 0.9903407 2.1438034 2.096629 -2.2167468 3.4430158 -1.0449467 -1.3642398 0.7721848 -0.12467517 0.4296736 1.344692 -4.622435 -2.5425417 -0.3636013 -7.370397 -2.047619 0.45594555 -1.4595977 -0.97321254 -1.2055287 1.478307 2.7314537 0.74735206 -2.7718558 1.4102846 -0.9027299 3.5243177 -0.1490973 1.22592 -2.4739082 -0.18068196 -1.7409453 -1.4862083 0.53558207 0.21015163 -3.0020454 1.9398415 1.5654255 -2.1433759 -0.4160006 5.5925345 1.0673507 -1.7594945 0.477736 -1.3730544 0.6789097 3.1577418 -2.0714366 0.55692184 -2.0300796 0.4793939 -2.3007452 -5.5119114 1.2688413 -0.73949313 0.3945138 1.1946607 -0.46343824 2.463512 -0.71534693 3.0538669 -2.8668132 -1.4288653 4.7161655 2.966774 -0.039154492 2.7982428 3.8253405 0.41203004 -4.192938 -5.665822 -1.8874872 -3.2834034 3.3960836 5.246037 -0.9716729 -3.3139248 1.7371482 4.138215 1.0575016 2.121314 0.8685377 7.2751145 -2.7155592 0.27835542 -4.9886637 2.5756316 -1.8447528 0.33663237 3.3654923	Amobarbital is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a 3-methylbutyl and an ethyl group at position 5. Amobarbital has been shown to exhibit sedative and hypnotic properties.
439373	-2.2292652 4.4198947 0.03933373 -0.97962624 -2.116043 -5.96027 -0.7795387 0.3878273 2.7742732 1.1025274 0.051730335 -2.3290138 -2.827359 2.8894064 0.07383937 0.16167715 2.0333097 -1.1190981 -8.960734 3.5506814 -2.6319487 -5.49083 -3.1716754 -2.1907442 -2.533619 1.4082733 1.4682614 3.3919115 0.47025174 -2.2234654 2.1007333 -3.0869534 0.95568657 3.31209 5.404898 1.472275 -1.192033 2.60771 -0.97145283 0.298176 -3.4391475 1.2133235 -0.14264531 -0.94129676 -1.6979197 -1.7260699 0.21352434 2.4787722 -1.1714126 6.688748 2.8589365 -0.362225 3.22971 0.6067437 2.467892 0.603481 -0.6202734 2.916073 -0.67965394 -0.8564409 1.1060216 -3.025599 0.8500134 3.1363876 -1.7028123 -0.55671227 3.869769 2.961919 -0.04124154 -1.3796715 -0.51653695 1.888353 -2.0945225 0.5147944 0.30938953 -1.6509278 -3.7682042 5.2025876 0.81278735 1.7565007 -2.5204794 -2.4467955 0.4500329 0.7085575 2.148025 -1.8599927 3.559354 0.67057145 5.1684504 -1.6796559 0.034031264 -1.5230854 -0.7029836 0.54695594 -0.6491038 0.7160652 1.9981545 1.9452896 -0.72553575 -1.157849 2.73716 -1.1151286 -5.0405297 -1.239501 3.618683 0.5172213 -0.94353604 2.8087165 0.21774197 0.64400625 -2.6412585 -0.18390717 0.30754066 -1.6722269 5.3827257 -2.821472 -2.6001554 1.3676555 3.454286 2.6082368 2.1454513 0.88484555 -5.5283337 -1.9900628 1.9711269 -4.914217 5.013867 3.9987001 -3.910519 2.6602654 1.2127129 2.1201258 -4.218234 3.6245964 8.091419 0.90335995 1.8670135 -0.3584255 5.8125196 4.101461 -2.0408971 -0.42386594 0.84490055 2.5588188 6.6902776 -3.559252 -1.8464319 4.534026 -3.7719693 -0.47068638 2.9748948 0.68719685 -6.02623 1.9428174 0.1947011 0.7549371 7.3667016 2.7499042 4.571197 -2.6333318 -4.6059365 0.31791195 -2.6943755 -1.0499535 1.9109772 -0.6381086 9.101195 1.344305 -3.157332 -0.6783275 1.4067969 3.3725507 3.5251832 -1.4388287 -2.0173593 0.044027343 4.693899 5.112151 -1.2846501 0.6051526 -3.103247 -1.1155369 -4.6222258 0.4294904 0.8456985 -1.2770818 2.1011167 -0.4916482 2.6824975 0.3886392 1.8096896 2.535419 0.9376505 2.186935 0.224599 2.5611815 2.53867 0.7154824 0.5694059 0.76399857 0.08612585 -1.1186572 2.1311386 4.8671656 1.8644475 0.19180477 -0.38699472 -1.7789656 0.67638916 1.7726341 2.7788048 0.07592486 -0.99318314 -1.1975653 -1.4746666 2.4373937 -1.0377643 0.58244985 2.0120492 -2.047381 0.168526 -2.0715353 -0.9898487 4.442444 -2.7899797 -3.3938742 -2.0785885 1.5593286 -0.21085235 0.53189397 1.050483 1.092281 1.6506006 0.7492794 0.07024117 -1.4731313 2.9055192 0.782785 -3.5903113 -2.649244 -2.2017012 -2.6804206 -2.1654985 -0.43266636 4.728815 0.20869564 -0.465923 -1.2013488 -1.6292579 -1.1059402 3.7391868 2.3638499 -1.975548 3.1645243 1.485417 1.2413609 1.8927697 -4.5775914 -1.8762878 1.697251 -2.1486895 -2.3359888 0.88703334 0.4309009 -0.21913375 -0.89099556 2.6297243 0.4051631 2.7124348 -0.44655323 1.4347374 -0.36985707 -1.6019874 0.24860832 5.210919 5.390291 -0.0006661974 -1.4567618 1.7942231 1.6432651 -2.3004901 -0.18132523 0.66164964 2.135536 4.645154 -2.9730978 -3.8485663 -0.16013904 4.9510427 1.5114247 0.6527064 -3.2955253 7.1241207 -1.9363197 0.118993804 -6.566072 0.19876221 -2.6914797 2.191178 2.741655	L-gulono-1,4-lactone is the furanose form of gulonolactone having L-configuration. It has a role as a human metabolite and a mouse metabolite. It derives from a L-gulonic acid.
24854391	2.9139104 8.447837 -9.4034815 2.5340264 -4.805675 -5.082245 -4.4171076 -1.5708877 -1.5910983 5.589001 -2.5650914 -4.6295776 -1.3377633 9.0751505 -2.4198587 0.7239023 4.526041 3.066972 -7.39177 5.918708 -7.7333617 -8.667028 -5.8594794 -2.7257245 -6.817564 4.5154195 -0.46266365 6.434068 -1.2241118 -4.1642017 0.9960236 -1.8610003 2.7011461 10.743533 10.711461 0.22020537 -4.423708 -1.4557105 -7.4973097 -1.2287588 -0.8587644 2.643817 3.8294988 0.34915954 -3.8593483 -4.137216 3.3352177 0.74309015 0.84957844 3.4187908 4.270898 -2.6372657 6.045599 1.5971669 -0.46249616 3.992819 2.3505754 0.679623 -3.0839157 -1.4513829 2.9094245 -2.7996268 -0.3113194 10.288387 -4.5021915 -1.9392953 4.535623 11.440512 -1.6736423 -5.7628856 -1.8462936 8.647508 -8.507082 -8.514052 5.7875996 -8.254466 -8.7496195 10.932649 8.460757 7.2452483 -0.08849825 -5.2484064 2.9440684 11.355616 3.6513689 -2.759288 5.350096 -3.0749252 14.553633 -8.851025 -0.45724684 -2.5841775 -2.9730241 3.3228312 -8.989177 9.5574 -1.5428253 0.99912703 -2.701003 -2.3513334 0.9256849 -11.284336 -10.776353 -2.026456 13.68508 0.96845585 -2.447015 -4.573096 -4.9095716 10.020576 -6.731681 -5.8002157 -5.7187805 -2.1346478 9.945492 -4.606696 3.410875 0.6684798 6.4638176 8.120092 5.6493034 -2.9676673 -9.010525 -3.1198905 12.489857 -15.043676 17.82806 4.2254167 -1.6224748 12.721524 9.349188 -1.9921354 -11.7710495 7.220365 18.111488 1.0633831 7.5482316 2.6096401 5.1846147 10.771489 -2.7007556 -3.145622 -0.24878606 7.7379136 8.396811 -1.2714273 -5.1268396 9.055958 -7.8331704 0.0942464 0.66323113 -1.8991326 -13.978639 1.3899674 -1.3563597 -7.559816 12.33784 2.5687196 5.49015 -11.418137 -5.892379 2.5540583 -15.461652 -2.9770892 -0.74912065 -4.6375327 12.993746 8.104115 -5.9266148 -7.505075 -4.1238365 8.563954 6.2473564 -0.70260465 -1.3689082 -4.1473217 2.8741512 12.405413 -2.944598 4.4481874 -0.057407487 2.1961412 -7.260351 -4.3829093 7.447953 -6.673572 -0.58988595 4.528908 5.246896 0.4152881 9.886136 8.545151 5.0900164 -2.324562 -3.2737813 2.5529842 5.7292485 2.5856347 -0.879494 1.9244787 3.9592297 -9.177517 7.0500975 10.1104 3.3341398 5.1200867 2.5469904 -5.9078493 0.49649897 3.2994034 7.12778 1.7094927 3.7426472 -0.5866416 5.8888855 6.3902564 1.006612 -4.4450417 -6.179665 -4.0256243 6.7158327 -10.806269 -2.4062161 -2.5178664 -9.329784 -9.07271 -2.3417552 -3.3726187 -4.160694 -2.0376117 2.291639 1.855217 5.345369 -2.1918905 2.3569589 1.3434371 4.596837 0.53055155 1.2252698 -5.0692244 -0.6900886 -8.933482 -5.4917707 1.5481085 -2.0438938 -3.408302 2.25037 0.69163036 -1.6328804 -3.418524 10.584232 6.3994703 -4.9539447 5.8489976 -1.0833336 6.0985303 10.652443 -6.5431104 -1.1737676 -2.8193748 -6.458488 -2.8001623 -11.777635 1.3451655 -7.3895893 -3.099996 2.9379148 -0.13870573 8.550755 5.2294407 -0.049559712 -1.9140507 -2.9623475 4.3620653 4.7519627 -6.1837034 2.8771045 0.6349523 -3.6545372 -7.205008 -11.72474 -3.4347117 -3.2856271 6.799309 7.501843 -8.161555 -5.993393 1.7555107 8.85699 2.2944038 0.7519956 -7.0433664 13.263947 -2.5698202 -2.6812708 -12.948143 4.666201 -4.80296 -1.104424 3.8835442	Spiruchostatin B is a spiruchostatin with molecular formula C21H33N3O6S2 originally isolated from a Pseudomonas culture broth. It has a role as a bacterial metabolite, an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a spiruchostatin, an organic heterobicyclic compound, an organic disulfide and a macrocyclic lactone.
179651	4.511052 7.17524 -2.6511216 -1.869753 -5.781404 -4.9913597 -7.697036 -0.09103875 3.961102 8.058149 8.74697 -5.204021 -3.9154425 12.18064 2.6483495 -3.8886511 15.994458 0.024498388 -14.968328 4.0217466 -1.5777385 -17.47223 -11.261384 2.6063087 -7.8977404 2.4885502 -1.4634099 15.933439 -0.51694953 -8.180032 3.8189473 -2.0118172 1.0458468 7.4457474 11.011728 0.2295278 0.4924917 5.1062117 -7.397006 -3.8883927 -5.430783 7.0868263 14.316366 -7.309359 -1.211876 -8.585428 2.9354126 -2.520721 -2.689723 5.378768 9.124608 -5.214854 9.461514 2.6371815 1.1034518 11.832591 -5.865874 4.6445374 -2.6764321 0.008295253 9.953164 -7.798068 -5.7511716 15.529075 -2.7940125 -4.397162 8.040162 7.690146 4.488142 -3.0184002 -7.722777 -0.90062857 -6.5650673 -0.85323143 7.0026035 -3.1503985 -3.6441772 17.754017 6.4185753 7.994781 -0.90236855 -2.6435971 3.4553602 7.479307 0.3867565 -4.677939 4.1797905 -7.0982785 14.278397 -6.3155766 3.5758011 -3.8599355 -4.633337 0.16558135 -5.1456547 6.7175484 1.6791364 7.252372 -4.090168 -4.677906 -0.85152984 -14.882755 -10.628564 -0.887179 12.699773 8.670094 -2.9019191 -11.201674 -1.3104286 5.808496 -8.412792 3.7873993 1.2452775 -4.027679 14.569597 -6.626001 -1.6568882 -4.5190916 7.3647156 11.77199 3.633543 2.2808986 -5.6309323 -3.0016217 14.646661 -17.250755 12.12616 4.6150875 -3.178986 11.962397 1.4765887 3.0646467 -9.290918 6.5058 17.72227 4.960978 5.070888 2.3691044 7.481461 12.730023 -2.653589 -3.4467983 -0.5456958 6.3585753 4.7757688 -6.8599663 -6.6962004 5.734922 -9.787911 -5.57936 -0.6148046 -2.1392677 -13.396756 3.8882306 4.658956 -3.711315 8.036429 2.868244 6.164527 -9.954622 -5.8168044 2.807339 -5.726436 -6.8078794 -6.750976 1.8326857 16.898602 6.125978 -11.341291 -9.060038 1.8638972 7.2268114 3.6506164 -1.3245859 -6.742486 -4.6530495 0.22451308 8.090598 -1.8511782 6.299006 -4.979916 2.9486825 -13.860366 -1.4222591 3.102279 1.9493321 -5.997459 4.61623 4.7468743 0.1546108 5.819886 1.2225261 2.657486 -1.5009006 4.2707715 -1.1044663 12.770817 -0.7093863 1.0847062 3.9304085 0.8655354 -3.450959 3.3714476 14.933696 4.166354 4.171988 6.962276 -2.601062 4.8283396 5.570631 2.582895 0.12681183 -3.415339 -12.266163 3.5377388 3.174875 1.6071136 -1.221928 -1.4640365 2.4386678 6.2427526 -13.538594 -6.8929505 -0.18883961 -2.7440228 -9.9938965 1.7069998 0.3339317 2.7779996 3.7685132 2.3605108 3.2324328 8.609204 -0.931992 -1.3916776 0.06297673 2.0762994 2.7531142 -4.248765 -12.445602 -3.0128748 -4.091943 -14.262148 2.757121 -3.1953337 -5.543238 0.71554977 4.279387 -6.6546135 -8.065798 5.2235026 4.3342757 -3.7790067 1.4888324 -1.6118386 8.773781 7.161238 -5.111269 -0.87095577 -2.2113843 -8.837389 -1.1928164 -3.2245355 4.821789 -7.380048 -6.2993417 -1.6515148 -1.0553681 4.336696 1.3954176 2.381257 -5.3331466 -2.4930792 11.449601 12.449823 -0.822026 -0.2435971 6.5826397 -4.2539396 -2.671056 -18.530031 -5.65468 -2.9816518 9.226684 3.8121104 -9.214151 -13.21733 -0.036124818 16.859112 5.1951184 5.2739015 -3.3837276 20.85587 4.097533 -4.5317726 -17.690954 5.7200055 -6.2310834 1.3862638 11.5048485	Limonin is a limonoid, an epoxide, a hexacyclic triterpenoid, a member of furans, an organic heterohexacyclic compound and a lactone. It has a role as a metabolite, an inhibitor and a volatile oil component.
443040	-0.39331752 3.8937898 -5.1080756 -0.84329164 -2.6522632 -2.6319675 -5.1814127 2.5826547 -2.2239377 2.2038136 3.6092749 -5.7785172 0.49645728 8.877008 0.11901889 -0.34237447 5.0887737 2.0687187 -6.047454 2.3032074 -4.5540323 0.58072644 -2.7264595 -3.6476338 -0.11937613 -2.2385283 -1.3944005 7.9587755 -0.72823954 -2.5088198 -0.544945 -0.48782206 2.5328116 3.31048 2.8703969 1.7948105 1.8117996 -0.54213804 -0.36778224 -0.7185868 -2.250859 0.26909918 4.0087204 -3.3824892 -1.8438841 -2.3422282 6.143065 -3.5634015 -2.0928633 0.3022226 6.3696294 0.575099 1.4286032 3.431802 -3.3239002 0.9781916 -2.5385256 -3.3078108 -2.7918613 -0.19812062 0.19477166 0.83036375 -3.5089614 -0.75475276 -0.34408277 2.5893478 1.0871949 1.8410206 -0.5657799 2.8739452 1.1448547 0.7250015 0.9439125 -0.7841424 0.62217164 -3.3900146 -0.77255243 7.012217 8.3582325 5.2893143 -0.311884 -4.6866446 0.052256078 3.3892186 0.2049822 -3.0685265 0.8770898 -1.7984563 10.537544 -6.059832 0.27797508 -5.523806 -1.4019586 0.5049556 -2.525038 4.5830107 -1.2572173 -1.8559623 -4.235354 1.5586916 -2.0878108 -5.7297215 -6.9237566 -1.3359355 4.0676074 1.3944824 -1.3894376 -2.690972 -1.9700873 4.2963977 -3.6734152 -1.9728416 -1.3190752 -2.3343775 6.1101785 -2.360513 1.0620157 -0.41684192 3.89138 5.715061 -0.33459237 -1.5720276 -5.111086 -2.3182204 5.793375 -4.6948967 6.2323446 3.7358003 0.7281391 5.2503943 4.6807814 -0.04548651 -8.840567 1.6235025 8.100488 2.9995878 2.0574708 -0.7994923 1.2173922 6.097252 -1.6239246 -0.8089813 0.18878 5.147327 4.568508 -1.0725965 -4.5588956 5.1160173 -2.5831141 -1.0263244 3.2045608 -4.691907 -9.003992 1.202151 -1.0587561 -3.5112607 2.9372141 -0.6704468 -1.3653126 -3.4601014 0.72484225 -0.35696772 -7.694358 -1.9267198 0.3628453 -5.066979 7.347401 2.568691 -1.566005 -3.5150743 -2.1808631 -1.4002918 6.2879195 -2.3963177 1.7684653 -3.1114829 -1.1687129 0.0653044 -3.1249049 4.257487 5.015456 0.4356354 -3.6423025 -1.4693826 2.5218167 -1.3535913 -3.7619786 3.8658993 -2.2626672 -0.037357204 5.9239745 -0.6723608 3.7818515 -1.988066 -5.1068153 -0.23926133 3.4494095 -2.2969863 -0.90114874 0.9701441 3.096047 -7.2723675 2.256526 3.018957 2.7361965 4.083291 1.1028073 -4.2507176 2.9116144 2.8034976 -0.8624072 4.708187 2.3771691 3.8022206 5.828788 0.5571262 -0.4499964 -1.062721 -3.0522325 0.1249957 4.7928686 -8.773 -4.507183 -2.336427 -4.2922854 -1.5221001 4.960593 -4.9481344 1.4220598 -3.5856943 0.56178516 3.6304002 4.3876653 -0.23888707 -1.4930056 0.43456075 -1.5841324 0.9157281 1.8485821 -2.3120627 -1.7358599 -8.514147 -6.5965824 1.7246516 -3.3402102 -1.4720794 5.9460564 2.1391573 -4.280144 0.8735825 4.3816285 4.970456 5.4763517 -0.47463727 -5.095545 1.7616036 3.5887976 -4.5187516 1.833268 -4.9479795 -3.2271142 -0.7174425 -4.8661575 2.7732983 -8.796058 -2.2492707 -1.5936375 0.6889312 2.3228366 3.9968774 3.5537276 -2.8000262 -0.49868143 9.505295 8.006407 -4.0635 0.86562634 1.8347039 -3.3932052 -4.562864 -9.91984 -6.6784196 -5.9761424 3.5355322 2.0011287 -4.4197283 -0.7180939 -2.1642494 4.346709 1.7278297 -0.28314593 0.9537453 6.6883874 -2.069664 2.0409026 -4.7257156 3.2602866 0.7104857 -0.6784326 3.6746116	N-(4-bromophenyl)-3,4,5,6-tetrahydrophthalimide is a dicarboximide that is 3,4,5,6-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a p-bromophenyl group. It is a secondary amide, an organonitrogen heterocyclic compound, a member of maleimides, a member of bromobenzenes and an organic heterobicyclic compound.
56927856	2.7087297 5.547361 -2.67418 -2.8221152 -0.42712617 -3.967726 -7.5466485 0.09552854 -2.0748346 0.7813757 7.597332 -5.509181 0.97461116 10.866598 5.310438 3.0519993 7.4266515 1.0829557 -7.2921753 5.012581 -3.4777794 -2.8568363 -1.0325465 -6.1016374 1.6485022 0.097529605 -1.1113557 10.503146 -1.7354779 -1.3395275 0.3401457 -1.8943162 4.453722 5.755391 1.7001961 2.2550392 2.097659 2.2050977 -0.541214 -3.3669066 -3.6954799 -0.4570294 3.7935135 -6.318811 2.6960266 -3.795483 7.3881526 -6.009538 1.9042547 5.121809 5.030954 -2.6190717 4.679977 2.4934723 -0.59027135 3.4036534 -6.8072495 -1.7275068 -4.4625807 -0.027173668 -1.7800875 -1.404409 -3.357108 5.250318 0.3886304 -1.2592113 -0.7799664 2.0720124 -1.9461076 3.6657171 1.719054 1.3896598 -0.5963384 -1.9803629 0.057104327 -3.877981 -5.100388 9.609701 10.360298 6.7182984 2.732012 -2.803389 0.1919846 1.9366401 -1.3124236 -4.19456 -0.119155 -4.8285694 11.938625 -3.3511388 0.21860072 -5.894388 -1.6792775 0.7057428 -0.6640128 4.7334437 -0.9748644 2.4262285 -5.3124804 -0.25062695 1.9493133 -9.705526 -9.063515 -1.5726827 5.4928823 2.3646894 -2.57239 -4.77181 1.2678564 0.46438333 -3.6301677 -2.4486122 -0.81774133 -2.0228934 7.591123 -5.9268227 1.210937 -0.4063403 2.140125 6.484706 2.6461682 -0.20800503 -4.120544 -1.4425316 9.196135 -8.1404705 6.5060916 2.7975736 -1.6750529 3.1108408 2.2223446 0.57461905 -10.005366 1.4576923 8.589865 5.685963 0.23703742 -2.3126502 2.855271 7.0226007 -3.8169286 -1.0314072 -0.9058802 2.740578 6.10388 -6.235439 -2.5795932 2.2862756 -7.021929 2.122455 4.5741487 -2.987416 -13.011996 1.341148 -1.05582 0.004061818 5.0508437 0.3168429 -1.266502 -6.625129 -2.024963 0.8147665 -4.6275887 -3.3586156 2.7027647 -2.9777362 9.406893 4.845728 -2.6152306 -4.2349215 -3.0093668 0.9997527 5.8280506 -1.9294454 0.5579668 -2.2051413 0.8735677 2.069208 -4.101363 3.4055536 3.450237 1.5079093 -7.6535473 -4.2428045 4.225562 -2.3451824 -6.304815 2.9623168 -1.5980814 2.5071151 6.0680695 0.681782 0.6517489 -0.73484486 -6.6251965 -2.0924027 3.472876 -4.3686466 -0.59451556 0.18190333 5.733254 -8.131893 3.8438854 2.6676924 1.0476296 1.2140466 -1.0479857 -1.3533003 3.74852 4.076063 -3.3053074 6.1629376 1.0202023 -1.3867788 4.1795635 0.4419048 -0.1554544 0.57559574 -1.978117 -2.3420486 5.8656588 -9.180072 -4.5137053 -2.2483165 -4.613424 -3.6090844 5.822076 -6.0791054 2.8056362 -3.6069083 5.4416695 6.7670426 5.156244 -1.0125053 -1.284817 1.590254 -2.862437 1.7512233 -0.62216115 -1.1698245 -0.102260984 -7.392141 -4.4262576 1.9607638 -3.737729 -2.3778658 3.9752083 2.448681 -3.4295685 0.7127266 0.37733942 7.615183 4.718016 -0.90518034 -3.066017 -0.74841005 3.988784 -5.4885197 2.2407668 -5.2188816 -2.2252567 -1.3079857 -5.3415084 1.7308291 -9.867956 -1.4063989 -1.6658388 0.1951934 2.1466906 6.0934343 3.744667 -5.1256666 -0.16774714 11.754348 8.934399 -7.5786934 3.17873 6.7322526 -1.9562365 -2.5280356 -11.951816 -7.33878 -6.741154 5.891067 3.9692006 -5.801486 2.5446253 -1.3828113 5.8393035 0.39377856 0.50292116 2.2118273 7.603215 -2.1188745 2.235001 -5.077997 3.3851335 -1.7340081 -0.11436586 2.8374884	N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+) is an organic cation obtained by protonation of the tertiary amino function of N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol.
712193	-2.300405 6.0548043 -1.3187964 -3.6135921 2.7280874 -6.65158 -8.149957 3.5297732 -3.283489 3.2183683 6.4018846 -5.6348724 0.69820464 8.021358 5.994074 -1.4860914 1.4448439 0.58974564 -9.0313425 4.417158 -5.6996436 -0.7351104 -1.2827082 -5.4427385 -1.1550347 -0.750947 -1.361517 6.3376412 -1.0853769 -4.3819895 0.23557504 0.32766637 3.1108341 2.8428364 0.23914355 4.042024 2.573197 3.1488743 1.8627692 -1.8480515 -2.3527713 3.3705554 0.12342402 -3.752643 -1.2107674 -4.2507334 7.187722 -4.074885 -0.021058127 3.706731 5.9109874 -0.52040976 3.7337368 3.0456538 -1.290486 -1.8613846 -2.035018 -3.9589567 -5.6985354 -1.3617673 -0.7589278 0.81281817 -0.84555197 1.1997592 -1.3113782 0.41914782 -1.3608963 -0.2772865 -1.4438691 3.4065588 -0.6887485 1.440923 -2.53448 1.2814205 -2.4477391 0.85278237 -4.684137 6.145913 4.9302845 6.5496945 1.9959393 -3.1836197 1.8995931 0.8494516 -2.5995984 -0.07370645 1.2807603 -3.8526974 7.1643724 -2.7173684 -2.3936012 -7.414083 0.30679312 0.7877164 2.4776497 1.3478224 0.49660936 -0.7406136 -5.548038 0.16248438 -3.5539184 -3.286383 -4.407029 -1.9403838 3.33683 0.5850729 1.1959728 -5.8093443 1.8746351 3.0564327 -4.1137767 -3.721768 -5.2718143 -3.2284558 6.6242375 -4.19371 3.9607325 2.7018814 2.043707 5.47763 3.2055244 -2.2257786 -6.2496367 -0.757123 10.272381 -5.5742483 7.1039224 4.4241548 -0.71249163 1.245022 4.858819 1.201994 -7.3120894 2.7215889 6.687489 3.3364372 -3.601766 -6.5363126 1.2772695 5.7763567 -1.4701966 -1.3172978 0.03295523 4.849777 8.426365 -6.2705 -1.7262263 1.6462636 -7.6001554 1.7599771 9.553522 -4.4865847 -11.740643 2.4033115 -1.5343925 -1.1618663 3.1251626 -0.06543388 2.5449805 -8.223267 -0.4773965 -1.0452579 -5.3150544 -2.390317 5.8340206 -3.8237758 9.175799 3.8254492 -2.2083955 -3.1741762 -0.30875862 -3.9611192 6.604069 -2.6464014 5.1889367 -4.2323236 2.202055 -1.8122231 -4.6482615 0.40875053 7.11898 -0.06978417 -2.575002 -1.698349 5.675679 0.14672717 -6.623071 2.8089833 -3.07235 -0.8523711 8.843563 -3.9997427 -1.8414586 -3.6956704 -4.874291 -3.0818095 0.6454215 -1.8416853 -0.5281145 -2.1615863 3.4333782 -8.2513685 2.5250719 2.721231 -0.003725905 2.5173929 -0.17061299 -2.1211026 7.3369627 3.4341915 -2.0832572 8.30629 2.9567726 4.6394396 5.0265446 3.5442476 -1.7102271 4.889356 -1.5971897 -2.80953 3.8878307 -11.510913 -6.852777 -3.5275095 -6.5533285 0.6135014 8.358351 -3.7129374 1.9866196 -4.0495534 -0.60985756 9.161281 1.925966 -3.9575548 -1.9755797 1.3227965 -2.1122077 0.22028992 2.3372314 -1.1196212 1.2484797 -5.1528616 -2.9566288 -0.6547402 -0.43300816 -1.0951366 3.7888763 -1.2433083 -3.7171974 1.5388857 1.1354642 5.0839887 7.3671412 -1.7837254 -5.2114673 0.53985643 2.6899822 -5.1171465 0.5468876 -6.51214 -3.1115031 -2.5724163 -5.437613 5.415948 -6.505651 -0.57561517 -4.0119653 2.0262272 -0.081732094 4.615871 2.2973986 -1.1876025 2.5202754 6.9239426 11.659771 -5.7823634 4.1720996 4.6976037 1.7514462 -0.13747494 -6.0790124 -7.2533846 -4.0936847 6.777183 3.5097914 -3.2384295 4.778908 -2.2062926 3.3855782 -3.3643236 2.3432972 1.9852036 5.568732 -3.1038754 2.0095932 -3.4941063 0.60046965 1.8459647 -0.36840606 3.5340283	N-(3-methoxyphenyl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted by a (3-methoxyphenyl)nitrilo group at position 4. It is a member of quinazolines, a secondary amino compound, a substituted aniline and a monomethoxybenzene.
3034351	1.6190463 5.926307 -3.0597453 -2.8873136 -0.32554054 -2.89282 -6.412467 2.0024588 -3.113819 1.0563834 5.072566 -5.18837 0.6599281 5.277979 -0.15179196 -1.970972 2.9477854 2.26664 -7.3201504 3.2487683 -2.9263153 -0.7715162 0.19553123 -3.7002554 -1.3695767 -1.3490024 -1.2275753 3.904998 -2.4058945 -4.319954 -1.1272275 -0.9662467 1.9087366 4.172016 1.2965899 3.937543 0.75323164 1.6197498 -0.3765913 1.2721516 -2.2738636 0.68107545 1.7450627 -2.4600353 -3.1513867 0.47519988 5.4026823 -3.6317642 -1.084189 -0.46874848 5.0044794 1.3926301 2.6284745 3.3375115 -1.3504534 0.20401269 -1.0221477 -4.545662 -4.34808 -1.3094364 -0.29708987 -1.6368672 0.0658629 4.4659953 -1.893939 2.443253 0.35564584 1.9145584 -0.59312135 2.182886 1.2012944 1.7911334 -2.1006184 -0.4641007 -2.0054607 -1.8340008 -2.8171442 4.8273387 5.7830744 4.936313 -0.27243304 -3.9935663 0.24567054 2.2926946 -0.7816073 0.09620802 1.143159 2.5549076 7.857478 -3.271619 -1.7203014 -2.9242399 0.39581746 2.2607236 -1.1571853 3.5221407 0.59287465 -0.71746844 -1.7010379 1.93994 0.5644524 -3.760359 -4.8797326 -1.6109601 -0.2840176 0.2849039 0.8943667 -2.0487602 -0.78153026 3.7552087 -1.7997618 -2.7649317 -4.8814106 -3.0057478 2.942932 -1.2284476 1.3369379 2.158608 0.18987055 3.5770206 2.7545972 -3.64303 -4.5254555 -0.8955304 4.039256 -5.0865784 5.379676 4.2674313 1.9066052 3.0528636 4.5035706 -0.9714479 -6.492329 4.132153 7.1064405 1.3730639 0.9721242 -0.7024073 2.4739668 3.6949747 -1.3019063 0.28128153 -0.51058877 1.6166401 7.466975 -5.398609 -2.7411962 5.3337765 -3.8962643 0.30528355 5.2518606 -1.9816262 -5.369467 0.5888016 -1.4031254 -0.7448813 3.9273734 2.1830037 1.6354539 -4.738605 -2.4343054 -0.15145215 -7.266315 -2.120755 2.4375744 -4.769953 9.889451 4.4909196 -2.8242636 -0.5445031 0.29240873 0.8020048 5.5737066 -0.18191983 2.144032 -2.2635438 5.348087 0.7440034 -4.6575246 -0.1875231 4.4607744 0.29067263 -3.903703 -1.6971906 3.1535237 0.48681772 -3.4629595 3.3469062 -1.1360532 -0.6520378 6.8252697 1.4942412 1.2904562 -1.8022206 -2.5875983 -1.8674003 1.6272854 -0.87453747 -1.4097239 -0.56740505 0.6017257 -5.9837027 0.53088653 1.7579249 1.0072379 1.4666877 0.6506978 -1.7209965 4.066174 1.7569153 -1.447218 4.116039 4.0034175 2.658791 3.91402 1.6882007 -1.9301205 0.15129977 -1.1361101 -0.467363 2.0986955 -5.011724 -4.5729694 -1.9677718 -6.3561053 0.29016474 3.560751 -4.2571454 -0.3352039 -3.0191648 3.4733622 4.822257 1.0149593 -2.188494 -1.0303204 1.2924677 0.45778775 0.62067205 -0.06754379 0.49901927 1.0644885 -6.1405525 -1.9599118 1.066222 -0.88839185 -1.082514 4.657926 1.7707456 -3.469996 2.4001846 3.4055657 3.4520938 2.5980892 -2.5552406 -3.574971 -1.575406 3.3864515 -1.5507929 0.76623535 -5.787061 1.1838133 -2.2428467 -4.372702 2.1872406 -2.0583377 -0.9236338 -1.80388 0.9546622 1.8068612 3.280384 1.7635175 -1.6134678 2.2944026 5.3849063 7.231001 -1.827596 0.85041964 2.0814981 -1.159127 -1.0992557 -5.3232307 -3.7342958 -3.706828 3.745685 1.9468007 1.3742114 4.0564 -1.655966 1.5582556 -0.32893333 3.4102361 1.8906159 4.799064 -3.0305007 3.8720434 -2.6093051 0.6901099 3.0888553 0.527475 1.5617427	Benazolin-ethyl is the ethyl ester of benazolin. It is used as a post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a proherbicide and a synthetic auxin. It is a member of benzothiazoles, an organochlorine pesticide and an ethyl ester. It derives from a benazolin.
5318569	-6.542166 5.219723 -3.1319914 -4.6611247 0.7403599 -14.713829 -12.796818 5.068912 -1.5276037 1.7994099 15.375275 -17.624199 1.0631543 25.215961 14.37045 -2.2931106 9.772405 1.4853698 -23.176666 10.574096 -7.612896 -8.857996 2.5748022 -11.225832 3.999861 -1.2052119 -4.478708 15.369361 -6.787945 -5.1112394 -0.56828654 -1.7050631 9.352177 7.9373503 0.32151282 8.85056 0.9501526 3.634559 3.8294322 -4.2353454 -1.8572668 3.6252236 -2.9731717 -14.399269 5.632886 -6.2041984 17.983843 -9.531708 4.4797683 13.606242 13.240038 -1.4498819 5.739463 8.474939 -3.1242247 3.5615525 -12.499418 -10.123336 -7.8726115 -2.4274213 -6.814694 -5.316325 -5.6267066 2.603847 -0.055629306 -2.0701587 2.0829706 4.481471 -2.2517414 9.86521 7.548436 -3.0094876 -0.7862065 2.5706441 -5.697162 -7.4008546 -14.796413 22.116663 15.830983 15.82544 1.608462 -9.564456 1.7535152 -0.11643884 1.9785787 -1.9458511 -1.2806035 -6.121733 19.966084 -8.304855 -3.614756 -14.305222 -0.7965316 -1.6455435 5.651708 1.6923783 2.9083033 0.92342544 -8.370848 0.7998413 -3.0022907 -14.311976 -13.780813 -4.2217007 10.458776 4.01158 0.13247769 -10.323666 5.083003 -1.0264843 -9.617735 -4.019092 -5.752849 -1.0884484 15.759715 -7.429701 2.41263 -3.7746875 6.343493 12.912063 8.972067 0.4013484 -9.368361 -5.5347586 16.341228 -12.800055 9.3967905 11.551324 -9.793871 3.119056 5.866901 3.4829385 -14.982263 0.8343344 20.180914 11.915075 -5.066432 -7.4950175 5.396215 15.962828 -6.798174 -5.4898643 -4.1413937 10.325809 20.86103 -11.63108 -2.0436065 0.38918734 -12.389659 0.8585862 18.58594 -7.3144255 -27.867615 5.8163457 -8.68454 5.275297 10.824088 1.8124765 -1.0826639 -16.17873 -4.98518 1.1809244 -3.707606 -6.378204 21.29389 -7.2748976 20.421421 9.74842 -5.2122188 -8.662792 0.8006534 4.7790084 11.871029 -4.9425664 4.592424 -3.1255355 9.232119 0.9150366 -7.9473476 6.533796 10.028101 -4.01483 -16.469536 -6.9522734 6.674238 -3.963353 -13.384448 8.349383 0.13548777 3.062369 9.4173 -3.978339 0.9549809 0.703225 -14.462136 -3.133217 6.5461726 -4.5782256 -4.021233 -3.9076157 3.452059 -16.735258 2.93501 5.2636356 -2.0600758 0.6246689 -3.011196 -4.285768 10.070347 4.0545697 -5.094287 13.776261 1.5068467 0.8297962 7.904343 3.7169545 -1.985529 12.1027775 -2.6258411 -7.4554358 4.3288736 -18.528566 -11.50222 -6.031241 -11.844608 -2.2416432 16.683744 -7.7877064 4.5960717 -11.589267 7.877147 20.133858 6.2733116 -6.205186 -8.4436865 -1.1424525 -4.181032 2.570505 0.22868347 -4.9974914 1.2141572 -13.514766 -11.66837 -0.6437863 2.9149368 -5.057603 9.35006 -1.143769 -6.6856766 2.9833171 1.8703555 11.999707 10.481208 0.3483187 -8.020329 -1.409785 6.027374 -10.631728 2.6432269 -15.087141 -0.1861889 -10.046306 -11.413862 10.581016 -15.744938 -0.32146725 -3.5672433 1.1246578 1.2867725 11.369115 8.465472 -7.053111 -0.6981251 21.360344 20.275043 -4.815978 9.664572 10.654261 5.2997346 -2.2766178 -18.435581 -14.898571 -11.27695 14.866973 11.650947 -8.7202015 7.282215 -0.43210083 15.232811 3.1182485 0.11504585 1.9512906 14.283464 -5.4033003 6.0936103 -6.7027 3.536914 -4.3471475 3.6064441 9.752784	Isoginkgetin is a biflavonoid resulting from the formal oxidative dimerisation between position 8 of one molecule of 5,7-dihydroxy-4'-methoxyflavone and the 3' position of another. Found in the leaves of Ginkgo biloba, it is a potent inhibitor of matrix metalloproteinase 9 (MMP-9). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor, an antineoplastic agent and a plant metabolite. It is a biflavonoid and an aromatic ether. It derives from a 5,7-dihydroxy-4'-methoxyflavone.
9548579	2.62042 4.296364 0.87815034 -2.8767297 -3.6299078 -6.655422 -2.0480704 2.3778124 -3.8496652 4.6294513 5.934094 -3.3222408 2.687919 -2.071626 -0.3537383 -4.5696564 1.6002375 0.22063859 -5.2150836 2.297213 -2.1262767 -4.598 -2.2541354 -4.0476136 -3.6349335 1.0350332 3.8550272 5.684326 -2.8902857 -4.981481 -3.4451733 -2.9841297 0.051089678 2.7518327 5.2908072 3.2700143 0.044410016 1.5508296 2.0906599 6.0220537 -1.7111171 0.0797912 0.4053459 -0.6224134 -2.4541028 3.027201 0.085691966 -0.83983266 -3.47895 -1.121357 5.691029 0.7464597 1.4394968 2.9499452 1.6119139 0.94133353 -1.099299 -1.2049565 -0.60702467 -1.0884861 2.2121942 -0.49010795 -0.5794796 0.8609978 -2.8306873 3.7173276 3.081329 1.6699618 2.4131916 -3.0608206 5.032173 3.0870957 -5.7124667 -2.1131082 -3.636071 -2.1914454 -4.7186804 0.47676933 0.7590641 3.7407298 -3.2548435 -4.31448 -2.1075392 2.751412 2.424673 -1.9568024 -3.713781 1.0443155 0.1614264 0.79536545 -0.26375246 1.4553336 0.53663695 3.0634654 -2.4439166 0.52805793 1.1848338 -2.736152 -3.22041 -0.5022594 3.6808674 -2.0005832 -2.803659 -2.5796957 -2.1570346 -0.4846904 -1.1712365 -1.741174 1.2782799 2.0340102 -1.0063665 -0.8219781 -4.477662 -1.1846833 2.5100925 0.08273829 1.0232302 2.472445 1.6904277 3.1638336 3.4654667 -3.318536 1.3026122 -1.3815589 0.9321954 -4.469521 5.005423 4.371093 -0.75095284 1.0151374 2.9348454 -1.191358 -4.0988655 2.9072385 1.9619921 0.22682679 0.17504749 -1.352541 6.501267 1.6080278 1.7115077 -0.692543 -0.13994937 3.5650046 4.57214 -6.081801 -1.6087573 3.773935 0.5029258 -0.90674084 -0.71466917 0.1296774 -2.779126 -1.4555283 2.5921707 -0.15428472 2.5869837 1.3494111 3.2795296 -0.75285465 -5.88446 3.3806558 1.5384848 -2.6604893 2.3207579 -4.0368705 3.9792843 4.3929763 -3.180249 -0.11015381 -1.5613391 4.423342 0.9688382 1.1354698 0.2586891 -0.17412308 3.6159585 2.9984756 0.5294638 -3.626771 3.7902606 -1.8615843 -4.742653 -0.6918229 -0.16544086 -1.3529264 -5.0190625 0.57809913 0.75255835 1.0840089 4.785102 4.8718815 2.6808195 -0.4166509 -2.4409156 2.9858744 4.9865527 -0.09370379 1.4466463 0.016447721 -3.5082264 -0.75426483 0.55566573 2.7930799 -0.8144799 -1.5867976 3.3646984 -0.09616428 4.0631714 1.4869432 -0.53101903 1.7770547 2.2098122 -1.4191163 4.470462 -2.5242405 -1.5623555 -3.4153688 2.3412511 1.1747961 1.2364293 3.4445162 -4.3680034 1.8542687 -4.0809536 2.395992 -0.5142874 -0.21988004 -2.3556716 1.5870994 0.062427297 2.6255124 -1.7806703 -1.1324174 1.1102473 -1.2014302 1.6642929 -4.0542674 -1.946013 -2.6448624 1.2313857 0.22393186 -1.7197083 -1.2896019 0.36363965 -1.0971367 -0.9468442 2.5879831 -1.5563432 1.6145488 3.6778748 1.9058367 -0.8712317 1.9579477 -0.49696642 0.2961196 3.4529288 -1.7524593 0.75262713 -3.159243 1.3438295 -4.5695105 -0.7557556 -2.7333012 -1.787165 2.2882473 3.1880684 2.5053566 2.9042716 -1.5399897 -2.445821 0.7362141 3.616755 4.321472 -0.6789427 0.85020757 1.7957779 0.95925015 -1.3012565 -0.5622037 -4.3548036 2.5509472 -1.9048584 -1.5748787 0.9965136 -0.043442965 1.149364 -0.19646528 0.8168925 1.1574088 5.642756 0.3205105 0.27946615 -0.84130526 -0.2930482 -1.3692235 -0.27215612 0.9670869 4.340921 2.1894538	2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate is an oxo dicarboxylate and an alpha-amino-acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and a 2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-).
5460971	-0.4497301 0.6836001 0.97922504 -1.4883915 -0.42306998 -4.2748694 0.5907936 1.100343 -1.318871 1.1589583 2.4160416 -2.8309493 -0.007370468 -1.3567266 -0.9552545 -0.6275265 -1.519764 0.48384735 -2.1076214 1.8837017 -3.5308805 -2.0809813 -2.7290094 -3.221107 -0.44269612 1.7782613 1.0372345 0.57013285 -0.29176587 -1.5951891 -0.40432274 -1.9830108 0.31029046 2.340602 1.5230271 1.2674791 -0.30803066 2.048728 0.65099484 2.9448752 -1.3798561 -2.1709383 -1.2664375 0.38340038 -2.1163127 0.94811845 0.057961784 1.4036369 -1.7371774 2.0849628 2.2042253 0.69933033 0.26307994 1.3522388 1.3957651 -0.23638813 0.5465504 0.62959874 -0.4001843 -0.25499588 0.2413441 -1.220128 1.9827557 2.1839337 -2.405429 1.433285 0.69972205 0.025649503 0.6455644 0.23869881 0.38616854 1.7954844 -1.9840974 -0.77763873 -1.2006993 -0.24797392 -1.7761536 -0.42518854 -0.50972176 2.1068017 -1.322116 -1.2226127 -0.6589066 2.1561458 1.270982 -2.054532 0.74837196 2.1141546 -0.22282648 2.1617181 -0.15616524 1.0098413 -0.9337115 1.345913 -1.6760492 0.8152898 -0.08340581 -0.54835105 -1.16648 -0.062350325 1.3222235 1.455086 -1.3024348 -1.1227725 -0.4835252 -1.326555 -0.09790275 0.6757935 -0.38696125 1.325407 0.41109163 -1.5207676 -1.7367717 0.47024584 0.6647959 -1.1311758 1.1285992 1.0354238 1.6284639 1.3441143 1.3690239 0.1881732 -2.254115 -0.4513663 -0.2690906 -1.5979087 2.7307277 2.5468142 0.13267976 -0.2346936 2.304542 0.47141764 -2.456425 1.4382284 1.7310097 -0.19576013 -0.00066001713 -0.66744715 4.5954466 -0.4452113 -1.4569862 -0.13039023 2.223111 2.8643727 3.6138942 -2.7140682 -0.6056112 2.3011422 -1.6249344 1.3250462 -0.3259307 1.080372 -2.9394915 0.26293778 0.9335784 0.2656659 2.979629 1.449885 1.7744242 0.195871 -1.8012248 0.22625268 -0.59953374 -1.7374146 0.3517092 -2.7372363 2.941047 0.77576095 -1.7182572 0.91042477 -0.10970406 1.2662458 0.78974944 -1.2443194 -0.13353792 -0.6577545 4.8084702 2.032103 -1.8908967 -3.4503086 2.429587 -0.78239226 -1.1603719 0.7581968 2.38566 0.27742857 -1.4446393 -0.31725848 1.5643473 1.3365725 3.282246 3.2919247 -0.074795336 -1.8494445 -2.6852868 1.2751184 0.7410628 1.0940441 1.4911329 0.27064672 -2.4695873 0.30033028 1.3498051 1.6099341 -0.649372 -0.87044305 1.2804135 0.23309809 0.6634139 1.7762588 0.404787 0.051035784 -0.52878255 0.10048047 1.9375846 0.69248545 -2.3854945 -0.54147726 2.1124368 -0.40171123 0.22816604 2.5209117 -0.9649581 1.1997635 -3.9510007 -0.72590923 -2.736524 0.9699099 -2.024109 2.7290692 -0.7487116 1.5870905 -2.5191836 -0.6278336 1.8654122 -0.3022077 1.3848888 0.14680395 -0.87453514 0.5005838 1.64779 0.15782027 -0.7095675 -0.57459784 0.46701032 -1.9372615 -1.7393404 -0.18166202 -3.04001 1.4078332 2.4607928 1.7756993 0.15420997 2.3891826 -0.90081847 0.4686448 1.121808 -4.1896386 1.6227014 0.70576227 -0.59398437 -1.8061029 0.75794643 -1.1771733 0.8248374 0.55177903 3.374603 0.56504226 3.2425694 -1.0897524 -1.3317702 0.62612647 1.5905689 1.1539624 2.4747992 -0.2234746 -0.38038695 -0.2546368 -2.220931 -1.3141279 -0.9100387 -0.04359716 -1.8417706 -0.6677467 2.7578108 -1.0354694 -0.3136441 0.562443 1.6694839 -0.3634522 4.323537 -1.3222339 1.5439954 -2.0226614 -1.5272429 -2.795875 -1.21128 -0.22154956 3.3354573 1.6046003	L-cysteinium is the L-enantiomer of cysteinium. It has a role as a fundamental metabolite. It is a conjugate acid of a L-cysteine and a L-cysteine zwitterion. It is an enantiomer of a D-cysteinium.
65016	-0.007496133 8.578071 -1.7965175 -7.065505 0.76698375 -12.469312 -10.617102 4.4144135 -7.2868056 5.643053 10.367294 -9.378738 -0.72559357 7.149256 3.6592393 -3.990722 1.4557055 -1.0493399 -13.808857 8.068681 -12.050991 -4.032175 -4.9141903 -8.699447 -3.483094 -0.72926354 -0.35745567 11.504742 -3.7914567 -8.010025 1.3767902 -3.5278635 -1.2799448 7.9755573 5.1023345 6.034538 0.8992697 7.0875263 -2.981577 0.6061739 -5.739311 0.7839687 4.746217 -1.4191605 -7.4416556 -4.7183514 9.964534 -3.7731025 -3.0281723 8.405827 10.240189 1.5553976 6.1192517 3.4585786 -0.30799568 0.1299914 -0.07585194 -1.4546704 -7.9519486 -2.427897 0.21883506 -4.990993 3.1120198 7.4521923 -4.7847958 4.113695 2.6717834 0.25170854 0.15921706 2.0898426 -1.5451761 4.0698986 -5.6703877 1.6560371 -4.0398846 -2.01552 -7.294393 10.853162 8.214943 11.445439 -2.0635998 -3.8116019 1.297527 4.623338 0.065094024 -6.438351 3.259984 1.1814992 14.878193 -2.9786963 -1.8661484 -7.22077 -3.4492614 1.751642 -1.7441543 4.420618 0.18387522 -1.4433488 -7.708359 2.1365347 -2.001221 -3.5640163 -8.351103 -3.4860065 4.3877206 -0.2046052 -2.7521267 -5.244742 0.7317641 5.5715632 -9.679304 -6.8719597 -6.1616716 -3.0268896 9.037296 -4.067075 3.3704104 6.2307363 1.4595692 10.318479 3.947466 0.8061432 -8.471223 -2.1190488 10.786588 -12.1551075 11.551862 11.015735 -0.16259874 3.2987452 11.533618 0.8071473 -11.385206 8.0430155 7.453931 1.0165504 -0.7390133 -5.430791 6.2453394 2.9005005 -3.85279 -1.4760802 0.6387117 4.66681 13.949274 -10.05653 -2.4499915 7.52847 -9.811968 0.18481925 10.041929 -7.16426 -10.619624 2.2213552 -2.133213 -0.5649271 4.6536326 2.2299354 6.672618 -7.6544104 -5.9958825 -2.8291285 -8.65642 -5.5964694 4.27581 -4.0487638 17.24179 5.9407616 -4.878728 -1.734295 0.6531622 2.5855544 7.8322487 -0.68525976 1.2377139 -4.932909 11.221167 6.4550433 -12.515364 -7.581484 7.8175955 2.9786782 -7.295415 1.9452643 7.0146055 4.677907 -4.94513 3.705448 1.4854589 3.9774942 11.993227 2.6557276 0.8953087 -3.7760897 -3.143293 -3.0481925 5.103463 3.1893494 0.5258401 -0.2743227 -0.9241096 -10.996852 4.403121 6.8770514 4.6051483 2.4595716 2.743432 -0.2193425 6.8192644 6.476597 -0.703805 4.0877714 0.7941792 1.8264878 3.5076537 5.6559753 -3.8735585 1.486299 -1.7143664 -3.9438896 1.7029457 -10.207235 -9.175503 -0.8641347 -10.332962 -1.2164655 4.4524355 0.16879484 -1.6668279 1.9359946 2.5192304 10.613786 0.065416224 -1.07318 1.3338481 1.9338908 1.0509996 2.3047786 -2.654604 -0.8672956 0.7957771 -4.3998127 -2.0101767 -0.22206488 0.45409524 -2.9265733 3.893206 -2.3493288 -8.883721 2.7130427 4.223793 7.8471203 6.6263437 1.8452249 -6.157683 -0.53656805 5.7345376 -6.3852143 -0.0989323 -4.788318 1.2528747 -3.2007113 -4.1330523 3.4741075 -4.34088 -2.9010699 -2.1971178 2.5267417 4.6727886 6.075486 0.5197863 -3.357017 -0.7788404 7.2203946 18.40584 -4.986094 2.5690355 2.200403 0.3843807 -2.2056773 -10.787154 -8.090457 -5.144259 11.629168 9.91074 -4.5802794 4.351108 -2.1040523 8.306257 0.26134542 8.307573 -0.6188129 12.791546 -7.6692314 1.1310384 -10.669504 -1.1791972 1.7165761 1.8107827 5.7310104	Amprenavir is a tetrahydrofuryl ester, a sulfonamide and a carbamate ester. It has a role as a HIV protease inhibitor and an antiviral drug.
46174038	5.819887 12.803108 -3.2646933 0.78796333 -0.057852507 -12.761112 1.0806279 7.9778953 10.443586 3.1758347 5.7811556 -7.0539336 -2.6419306 16.204903 1.197316 -1.6477797 8.515231 0.078087926 -22.01346 12.351697 -8.531146 -12.000983 -11.114994 -2.7337475 -9.361236 -0.78539944 -1.7061573 12.373377 -1.4417609 -7.5896072 0.561072 0.8041965 3.8202155 8.843875 14.77532 2.6054728 1.8791707 7.668004 -4.7370267 -4.335984 -5.867489 6.4649715 1.304538 -6.066795 -7.285932 0.17455128 4.6745496 -0.32349113 1.7942258 4.606252 10.89629 -6.0413046 5.7592187 5.16509 7.870431 -2.9697394 -3.1557302 -2.3862348 -8.94232 -3.0105178 2.3122225 -2.2545483 3.2117224 9.849428 -5.026904 0.09087805 2.0690844 6.6271133 5.2932954 -2.8517582 1.2217593 4.1901193 -10.770844 3.4463985 1.9119003 -2.540088 -12.703277 10.99075 5.7456756 5.963199 -5.9456806 -7.8950806 2.0063014 4.417019 -2.1118047 -3.7050717 10.077939 0.9805033 10.785745 -9.263007 -2.6012554 0.6474984 2.119804 1.4806201 -7.0858145 3.0319188 7.427331 -1.710504 3.8328109 -2.577462 3.9866717 -1.840847 -12.790787 -2.0589077 7.2820554 0.3690763 0.915985 -5.5096993 -0.12606145 10.782125 -9.732002 -2.119313 0.22232394 -0.60472405 12.279256 -4.067179 -0.75918347 -1.6155192 9.247041 5.5993576 8.586354 1.2465177 -17.070774 -3.1164587 8.494346 -15.51064 16.84602 6.6549067 -3.3014917 11.298446 5.9381423 2.9539464 -15.937715 11.758157 20.343395 2.0282016 12.856341 3.0789938 11.313737 15.8293495 0.44732434 -3.219092 -2.100522 6.7881436 16.004986 -4.5786552 -4.33419 17.427864 -11.427037 0.70376134 8.662024 3.0119078 -19.479496 -0.87419444 -2.856784 2.8474717 14.680756 10.0733185 9.2940235 -7.629045 -9.377209 0.30118823 -19.22568 -1.6564074 1.7045457 -8.806764 20.359705 6.8642597 -10.050352 -4.350653 5.1855617 6.8169565 8.823671 -4.4311275 -2.39385 -4.0180497 12.28529 7.2646017 5.035832 6.575939 -3.83442 2.0181928 -5.3440866 -0.43132055 6.243004 -4.0672483 0.5758846 -2.326064 1.1942279 -3.3315752 7.305937 6.716834 3.6177373 -1.8405334 -3.3171554 5.987149 2.1076295 -4.4255395 -5.047177 2.2928765 -2.9521525 -6.187839 6.740791 9.990542 7.937524 6.0287557 0.5227369 -4.729402 3.9604475 8.5585575 4.9969797 1.1447933 -4.1651726 3.2719 -1.8016455 4.6676564 1.7449574 3.4633975 1.7900302 -3.6441853 -4.028182 -9.060386 -3.7412736 3.582381 -5.625754 -9.685998 -5.2264485 -3.1448302 1.5525434 -4.6776996 1.1638334 4.774247 2.2663548 1.602109 -4.616229 -0.7671692 8.7514515 -1.5353043 -4.267607 -5.810886 -0.2010016 -6.5312805 -5.5422416 -1.3347007 5.34932 -2.3211205 2.6931462 -2.1719358 -1.2512312 -3.1195316 5.630528 4.9434 1.4318165 1.9522818 0.59240067 7.5137258 1.307463 -12.892153 -2.9961932 0.60403126 -5.1512494 -2.3256953 -4.898164 0.5549043 -1.5709585 -4.433451 2.8165088 -1.1034062 2.5765576 -0.012608763 2.766741 2.2860718 3.3706238 -5.0388136 12.279562 4.568561 1.7247093 -8.549822 -0.06667907 0.662048 -0.8124806 -8.004089 -5.378919 3.3163662 4.115194 -11.783988 -4.195648 -4.6299024 7.8142157 -0.022089005 -1.4708118 -7.519628 14.64881 -5.0500975 0.3314525 -10.124021 -4.028017 0.22357786 0.65065706 6.6941977	DTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-dehydro-2,3,6-trideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose(2-).
49846579	3.034254 16.719625 -5.522504 -10.35915 5.382295 -13.603611 -23.94525 10.430996 -7.616131 6.030216 20.777729 -17.468273 -1.6249626 22.099308 6.5354586 -4.3240047 10.894969 3.7540686 -20.238428 14.986807 -17.435673 -5.840869 -11.3208275 -17.79804 -4.0919085 -1.7094002 -1.2319924 23.254192 -10.327837 -9.771856 0.82428193 -2.6047106 6.2021346 13.647259 3.6841035 11.205779 6.198932 11.84376 -1.8194319 -2.811348 -11.50017 -0.15512413 11.4418 -4.9159245 -4.970526 -5.6624017 21.43818 -15.090076 -5.7140656 6.7967114 17.543257 -0.6011347 11.383859 6.4086547 -5.399847 2.9567876 -6.63651 -2.9656758 -14.823901 -1.4762588 5.3687725 -3.833226 -4.457302 9.308332 -4.058741 4.8122 1.3975922 4.533092 -0.12966101 4.825312 0.18470721 -0.44802943 -3.4485927 -0.77142227 -4.4693117 -3.3047562 -5.649625 23.201138 23.679293 19.60393 -1.497149 -13.774702 1.5827224 8.955346 2.462723 -10.943433 0.5604842 -2.1530206 27.613602 -8.626642 -4.59856 -13.7458105 -7.3670754 2.9239206 -5.225786 8.303402 -0.92071784 -4.835533 -17.003208 6.2677026 -5.048075 -12.589782 -17.763798 -4.537696 9.214085 3.4102824 -1.6331961 -15.582892 0.70752704 12.673212 -14.03954 -5.299786 -4.859054 -4.363014 20.53341 -11.639968 1.9118543 2.7552044 6.372598 20.430851 7.063317 -4.258386 -15.232298 -6.4168124 22.984037 -18.1815 23.21316 13.519541 0.83200264 9.919584 10.123551 -2.698153 -25.445642 13.82837 19.488607 9.407305 1.8037934 -11.116402 11.08488 16.814716 -4.288259 -3.5247629 3.2738085 11.707885 17.232792 -12.126759 -11.708174 16.850168 -14.756374 0.7623808 15.701398 -8.67235 -17.45347 -0.841023 -2.0190425 -2.173711 10.403005 1.3392407 6.249833 -13.608907 -6.7771196 -4.0368195 -22.57525 -4.8600197 5.8458924 -14.901676 25.359154 10.931888 -10.375784 -10.903902 -1.7733362 -4.6933856 17.535694 -8.874153 7.471745 -6.3233185 7.1207433 5.1914816 -13.176927 4.058973 13.539947 3.4709508 -11.227938 -1.9460307 11.935487 2.1769006 -12.8584585 10.249822 -3.276019 2.8301466 26.005827 -2.0381444 3.1579733 -6.5078993 -14.588426 -4.959602 6.3819995 -3.6309545 0.29758283 -1.8995267 4.92316 -19.46928 8.153888 10.663219 3.1005461 11.0315895 5.5543904 -4.030229 12.384078 14.923382 -4.8135424 13.083774 2.9407818 5.3059444 16.599123 2.2424004 -2.2352097 -2.4156485 -9.8834505 -0.9613048 12.89729 -22.47387 -21.18878 -11.940987 -12.512856 -5.8483305 16.82129 -12.262729 5.158595 -5.680338 -3.8191187 16.361523 7.182824 -5.479674 -0.52266586 6.433416 -2.323245 5.811129 3.2424772 -1.332643 3.3030405 -18.098957 -15.794765 2.0467641 -7.6375914 -7.1453595 15.562463 5.259961 -15.5272875 4.001213 9.576463 15.069613 20.230822 -3.4501064 -19.572445 2.0458994 13.680862 -14.657412 3.98524 -19.696001 -5.0951343 -6.053709 -12.434181 11.998255 -18.667686 -7.981765 -6.8834286 4.0152383 8.060342 13.462974 4.772543 -3.3042455 3.2120166 24.43545 31.39238 -16.980202 4.94955 6.8404703 -6.048082 -5.7116866 -25.199705 -17.989344 -12.716229 15.298618 11.613329 -11.700049 3.963857 -4.789882 13.161945 -4.0080643 10.7348385 -0.41764948 21.587156 -8.549891 6.6304693 -16.049082 1.6478845 0.5584714 0.08633274 12.172653	Venetoclax is a member of the class of pyrrolopyridines that is a potent inhibitor of the antiapoptotic protein B-cell lymphoma 2. It is used for treamtment of chronic lymphocytic leukemia with 17p deletion. It has a role as an apoptosis inducer, an antineoplastic agent and a B-cell lymphoma 2 inhibitor. It is a member of oxanes, a member of nitrobenzenes, a N-sulfonylcarboxamide, an aromatic ether, a pyrrolopyridine, a member of monochlorobenzenes, a N-arylpiperazine and a N-alkylpiperazine.
81761	2.9337373 3.236899 0.91593426 -6.6327205 2.9105458 -2.444172 -3.632924 5.0273094 -6.9554067 2.6617258 6.244737 -8.43805 1.571379 -4.229513 -2.2744231 -3.605657 -2.4430854 6.3075166 -10.35191 -0.51846653 -6.3585963 -3.143337 1.1308692 -13.954459 -3.1065648 9.302478 -1.5863264 8.527415 -4.6539807 -5.3188953 0.16704082 -5.145536 0.9348873 7.3899612 6.419557 6.1670203 -5.4286847 15.474185 -1.5373393 7.2606573 -3.4821396 -12.250894 0.2086584 -2.6536129 -10.262948 -1.2127082 -2.5803726 0.9336673 -1.4495475 5.3657365 7.3757825 4.286459 7.161231 5.8390455 5.6279707 -5.8523974 0.3872882 -2.395231 0.30030417 -2.9709404 -1.8287424 -11.3846655 1.0370644 14.73214 7.84682 0.91435707 -1.6351062 -1.0451941 2.5480826 -2.0129197 -1.1564927 -1.7495736 -4.0636363 6.2025614 -2.1234941 1.0620418 2.0831833 6.145993 2.1462977 1.4081998 -6.0735235 -1.6726716 1.5411041 7.719098 1.7922246 -1.110202 4.410681 3.439715 13.75362 -5.852698 3.4956217 6.9197206 6.0234156 -1.9620414 0.054850094 -0.32144037 0.6269832 -0.015610913 5.614739 9.658815 7.6657166 5.7684436 -5.1759324 -0.2568115 -9.549052 6.860491 3.7152965 3.1289313 3.981844 11.657222 -4.8814435 7.0682125 -8.051426 -2.9254098 0.66368467 -0.41500956 -1.033733 3.984191 5.3956614 9.654445 12.497511 2.2560387 -8.519148 -0.5137179 3.2933087 -15.07931 6.542214 10.023369 3.0075052 6.3912253 12.541517 -10.538344 -4.736651 5.903694 7.037399 -2.2894878 6.8253436 2.9462776 12.878021 -3.1619852 -6.5472665 3.001121 1.2921767 3.70148 11.121677 -16.106535 -7.1019545 12.78102 -8.42256 0.7969266 3.185488 -0.94241405 -4.989233 3.1437447 -6.3074727 4.4965444 6.6332226 10.381484 12.699063 0.48019683 -7.7725286 1.7107373 -7.300073 -6.8670273 7.7698555 1.4390978 7.4200473 10.952382 -4.786333 7.7613926 3.4431083 8.818882 -1.426827 -0.05424939 -1.3482934 -2.540919 14.172485 2.233407 -14.174271 -14.021908 1.4697044 2.754717 -4.2113595 0.22851902 8.085911 6.307091 -4.121817 1.6030257 6.0007668 9.279865 3.9425507 13.55075 -4.4391775 -1.004924 -0.9259441 1.2529786 0.89338875 5.988917 5.9758883 1.7082837 -6.8631153 -2.0397146 4.364569 2.934877 2.2986329 -9.622663 0.11855916 -0.19472085 -0.3316306 -0.2848329 -6.778649 0.52829874 8.223246 -10.083441 2.0263438 -1.5003548 -8.914654 -0.9025736 7.88459 -2.7300403 -2.2052789 3.3307135 -5.1820087 3.6180494 -18.97628 1.9545716 -4.870849 -3.7049625 -5.3515005 8.075263 0.82515335 2.9231396 -4.911455 -3.8927498 0.82644665 1.4473231 11.886499 1.3782029 -4.837355 3.655949 -1.1662325 -5.4181376 3.9770443 -0.79124737 0.94425374 3.5930269 5.02 -3.316467 -6.4153457 6.8486238 4.896126 -1.3488376 0.21475391 2.434263 0.6043168 -3.363624 5.9660897 -7.1982355 -7.4208736 -5.736491 1.1080265 -4.2245865 -0.47281575 -4.4022326 5.8696613 -2.1989353 0.21482645 -8.184712 8.251365 -2.3168337 -6.4662285 -5.457783 1.8474281 3.4030733 1.249786 8.934861 -4.677163 -3.004077 7.188145 -5.752372 -6.5450907 -3.4021955 -4.841259 -2.37282 8.540345 5.7242646 2.002017 -0.64737713 5.159292 5.926042 8.686803 3.970665 4.639816 -0.63226783 5.803177 -6.212891 7.298516 2.1701605 4.4795866 4.792732	Trichloro(docosyl)silane is an organosilicon compound that is docosylsilane in which the hydrogens attached to the Si atom have been replaced by chloro groups. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is an organosilicon compound and a chlorine molecular entity.
13793967	-0.76062167 1.2328652 -0.36534294 -1.6735532 1.7123244 -2.2639892 -0.81635207 1.8170886 -0.76819503 1.8479838 1.2194248 -1.5856701 -0.14586748 -2.018416 -0.73528886 -1.0438036 -0.057040036 -0.85070395 -3.4481401 0.80076325 -1.8209479 -2.683546 -2.0915928 -3.5029645 -0.26445964 1.4174758 1.4141239 1.6853652 -0.8744127 -2.6001613 0.31923062 -1.2866354 0.32635045 2.1800451 1.1082689 1.8585274 -1.0917952 3.0599694 0.44101053 2.3554225 -0.6288117 -0.5189295 -0.6743979 -0.22065076 -2.8383105 0.11258988 -0.6226719 1.5727913 -0.4484015 2.7571836 0.8613929 0.32995713 1.3305657 1.6771257 1.6291834 -1.3547626 2.0889404 0.3180221 0.1605143 -2.211855 -0.16184443 -0.2889865 3.0174584 1.4327251 -1.0678924 0.7357923 1.4139876 0.41190216 -0.2824526 0.8280532 0.47025278 1.0569466 -3.144582 0.7297268 -1.0359304 -0.5407294 -1.9000854 0.59893274 1.3165386 1.3069139 -3.2375536 -1.6294646 -1.469247 2.48626 1.7740188 -1.176516 0.3909024 0.8471217 3.2239628 -0.6233633 -0.8501525 1.6307708 -0.13853024 2.100564 -0.88559103 -0.5247713 0.93606555 -0.7705122 0.6124213 1.3460214 1.4811873 1.2358122 -1.0813354 -0.27109188 -0.5292102 -0.2340184 -0.28988403 -0.302413 0.685761 3.0000722 -2.5082896 -0.10432883 -2.577852 -0.24598828 1.7628194 -1.7839205 0.36563054 1.4714096 0.2885235 2.7443545 1.5721865 0.63326913 -1.9247286 -0.12370628 0.3799215 -3.0245821 3.0908241 2.3716898 -0.17098045 2.9018714 2.9928424 -0.15035748 -2.1279488 3.2525597 2.123376 -0.5958442 -0.50147367 0.3934577 5.762133 1.8759545 -0.7488128 -0.71268684 0.29599652 2.6655486 2.9645889 -4.5557427 -1.7923185 3.9992282 -3.7819169 0.5294611 1.0779576 0.5367567 -0.93873656 1.7603986 -1.0005407 0.29185382 3.913418 2.2466233 3.8305063 -1.33473 -3.46564 -0.41514674 -2.3604636 -2.1834233 2.0230906 -1.3076231 2.747234 2.2604046 -2.6226368 0.8964248 0.60127205 1.9099137 0.8492697 0.13571122 0.1043935 -1.3854793 4.3915567 3.3773193 -3.8065672 -3.9987454 1.2453203 -0.37411 -1.4478714 0.35728118 2.4087393 1.7279685 -0.39526045 -0.19632429 0.9896503 1.1356411 2.4621959 2.5982032 0.027474076 -0.49178478 -1.0638245 0.8778471 0.65210533 1.6892549 1.307262 -0.19089913 -2.0933552 -1.688346 1.176997 2.2504227 -0.6737908 -0.9807652 0.66842103 0.94523025 0.09659939 0.97995454 -0.64023054 0.34849966 0.72001797 -1.7621644 0.6508734 1.3226291 -2.0038075 -0.90323955 0.78992015 0.44808984 0.29740405 2.413652 -1.5842998 1.956156 -3.2016234 -0.039264195 -1.4784122 1.3861308 -1.2979158 1.2657403 -1.1178706 0.824774 -2.8578506 -1.3887978 0.7711173 1.7539946 1.9617674 -0.07020664 -0.44245467 0.027781844 1.0003202 1.3264364 0.9120328 0.008802593 1.1834819 -0.75383985 0.9667861 -0.6415876 -0.8083677 1.2413971 2.829625 0.24341813 0.20302752 0.83855224 -0.9701829 -0.78214157 1.721124 -2.831446 0.090885684 -0.86736465 0.76684695 -2.4985113 -0.8260647 -1.0044332 1.3529031 -0.080231234 1.691176 1.2425504 2.8093655 -1.2334278 -1.4526701 0.5536151 1.9632679 1.2601932 1.8231058 0.47544312 -1.0261954 -1.0451523 0.64446247 0.4777722 -1.651012 -0.56383604 0.13045293 -0.49652964 3.1103258 -1.2947843 0.623058 0.90092456 1.5962664 -0.35010093 4.025923 -0.8605164 2.1588547 -0.21916136 0.3010615 -3.9806104 0.70933294 0.7650275 1.4646921 1.6568954	N-monoacetylalkane-alpha,omega-diamine is an acetamide obtained by acetylation of one of the amino groups of any alkane-alpha,omega-diamine. AcNHCH2(CH2)nCH2NH2, where n = 0, 1, 2, etc. It is a member of acetamides and a primary amino compound. It derives from an alkane-alpha,omega-diamine. It is a conjugate base of a N-monoacetylalkane-alpha,omega-diamine(1+).
129626661	2.3578677 6.3612146 2.0562034 -4.5688148 -1.3535948 -6.439047 -3.5102277 2.7785134 -5.4499025 7.299843 8.129666 -6.3111386 1.6772596 1.3732661 1.942847 -4.4256535 4.162783 4.609404 -11.914902 3.0878239 -1.6619632 -3.7455802 -2.8317578 -9.7380085 -5.013525 6.649005 1.846094 11.302307 -3.597886 -6.102374 0.08635336 -4.827246 -1.5564995 5.5435095 12.870336 5.6643167 -2.2035763 10.728189 -1.1363432 4.217179 -0.81659126 -6.59858 -0.7767774 -1.0081048 -8.384794 2.4884233 -0.4963712 3.0610795 -2.174715 6.842384 6.732308 3.2091293 7.4000716 5.303486 4.334407 -5.6288323 -1.6851518 0.97065794 0.496131 -3.9613492 0.18209478 -8.832376 -0.81118095 11.091842 1.5973428 -0.11994383 2.1191318 0.40877968 4.3532395 -8.857673 2.910782 -0.84728897 -4.232645 2.8446064 -0.6264124 1.2536387 -4.2514963 9.084278 2.2795577 1.4471482 -4.7833824 -1.0840535 1.8779993 7.8624454 2.1066072 -0.2931077 0.6454766 1.1379237 9.1130705 -8.011881 1.6339678 4.136044 7.62989 -2.0278478 -2.099121 -2.259242 0.27461314 0.7689007 2.1182597 2.4232025 3.9370852 1.5627344 -6.9032564 -1.0048789 -5.263508 5.7064266 0.15296678 0.897381 4.6594424 6.8298616 -4.8123116 2.8785844 -8.871301 -4.552929 1.0954959 -0.3606711 -5.7045336 5.837076 6.4038434 10.321653 12.410255 2.4244397 -0.7590399 0.11757855 7.684224 -18.251003 9.650123 11.562957 -5.8757296 9.282031 9.240218 -6.4635906 -4.9371142 4.1721187 9.917043 -2.4856732 4.674431 1.0393299 13.082884 5.0236773 -4.3034883 0.3907227 3.283577 5.909477 10.864824 -13.518342 -5.0232368 11.324902 -9.571626 -0.11544173 1.8616757 -1.4351724 -10.3508005 1.8254148 -2.8401368 3.572331 4.1289897 8.856359 15.459624 -3.5272503 -13.155042 4.023605 -3.1756113 -5.6902156 7.852815 0.045924455 7.1189604 10.308261 -4.879932 5.432958 2.0425518 6.5936885 1.181118 1.670208 -1.7172818 1.1640701 12.346074 4.624145 -7.031806 -4.8020267 -0.77804315 1.9440897 -5.8794813 0.5518224 6.7062173 2.5913732 -1.9252577 -2.3986635 4.20324 5.5785537 2.9792564 9.901216 -0.27128482 0.20142707 1.245644 6.4047437 4.8099337 4.3903637 5.5560803 2.6965609 -2.3947625 0.65511644 3.5351536 3.6865876 4.2507 -5.958171 0.45370033 -4.004773 0.96656966 -1.0398432 -2.0819144 1.7990582 4.258685 -10.403217 2.6308415 -2.5801141 -1.0653349 -4.789156 7.066033 -5.0732074 -3.7181535 7.4751215 -5.778635 5.744448 -14.851803 2.2451675 -8.413476 0.037329912 -3.9113932 5.356785 3.8620331 0.86016893 -1.7223568 -3.3216455 0.83828044 0.071562655 11.433838 -1.9936866 -8.638069 -5.2125006 -2.4041555 -2.9560635 0.017659068 -2.4392924 1.9803209 3.753716 -0.81237936 -1.8219736 -4.5840874 9.119897 9.342577 1.0985863 -2.2164872 2.7917345 4.838375 -2.998034 8.899921 -6.447896 -9.457464 -4.904046 1.626324 -6.625231 -2.1813443 -2.8510873 2.4163795 0.59790516 6.896423 -3.9087038 8.29662 -3.1729906 -5.889456 -0.95761514 1.4568553 1.8002921 1.9303205 13.76368 -1.4193918 -1.6758432 6.165265 -4.3469124 -6.3579617 4.1136756 -1.8428895 -0.66009367 7.4282694 3.3603177 -0.85586965 -3.76954 9.192139 7.3141785 4.764809 -0.22969398 6.918808 -0.47039863 4.387736 -4.1804967 3.7412152 0.40231177 3.0904026 3.6490777	8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid is an epoxy(hydroxy)icosatrienoic acid that is (5Z,11Z,14Z)-icosatrienoic acid having the epoxide group across positions 8-9 and the hydroxy substituent located at position 20. It is an omega-hydroxy fatty acid and an epoxy(hydroxy)icosatrienoic acid. It derives from an arachidonic acid. It is a conjugate acid of an 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoate.
86583478	4.1307425 6.1418357 2.1996024 -3.9995675 -0.988255 -5.7150803 -4.498394 2.524566 -6.259433 6.572309 9.36976 -6.385293 2.1559172 0.66549313 0.73702455 -4.9414773 3.245089 4.14077 -10.996854 1.8943948 -2.3207283 -3.6636581 -2.1540918 -8.73993 -4.701669 6.46828 1.8615464 10.314964 -3.5023572 -6.599943 -0.45374253 -5.88118 -2.3233414 5.0312295 11.866761 4.6570463 -1.7421601 9.82394 -0.4792089 5.3130174 -0.5648227 -7.0254345 -0.23298593 -1.0034748 -7.765712 2.4926727 -0.54395074 1.9106784 -2.0828636 5.3603015 7.571323 3.5537117 7.409525 6.023528 4.2531123 -4.648301 -0.45134723 -0.24242434 -0.48760137 -2.9686153 1.1114874 -8.665437 -1.1594441 10.466654 2.6945539 -0.017798007 2.1374528 0.015007563 4.7717657 -8.986692 2.9277651 -1.2413706 -4.964514 1.4779601 -0.9634309 1.6647928 -3.8107803 7.594559 2.0141819 1.6171343 -4.069171 -1.3613714 1.4751667 8.291234 2.0969374 -0.3867496 0.5578789 1.0904763 7.8599615 -7.488594 1.6907494 4.837933 6.301577 -2.3481557 -2.5622091 -1.1594422 0.9277463 0.8917844 2.4028685 2.4797478 4.046468 0.80857056 -6.1861563 -0.70464146 -6.277718 5.7348166 0.63712704 -0.48476264 4.138416 7.2014775 -4.3700633 2.5237505 -8.823083 -4.0544696 1.2679465 0.82455707 -4.752117 4.9141464 7.086644 8.738917 13.020848 0.80485 0.12396837 -0.43623894 7.3561077 -17.597404 9.242973 11.244223 -4.0011063 9.224593 9.316829 -6.759096 -5.1823926 4.3601704 9.110505 -2.1940966 4.8872313 0.7901442 11.5376425 4.769592 -3.2229967 -0.19043112 2.3034291 5.6565466 9.843341 -12.401837 -3.6164384 10.361202 -7.3432274 -0.009971015 0.3911723 -0.4447331 -9.914816 0.9547605 -2.6933343 2.3838372 3.08472 8.192349 13.694527 -3.2518451 -12.282736 4.4467797 -2.7710826 -5.7662306 8.247976 -0.73567265 5.111689 9.693275 -4.731198 5.4596887 1.3027484 6.811812 0.3675915 2.505668 -1.2145436 1.5158851 10.681815 4.307027 -5.2379875 -5.477826 0.21742478 3.2633188 -4.7143764 0.29860094 6.4951763 1.4989046 -2.6684833 -1.7800618 4.2182736 6.249774 2.270955 10.065736 -0.40064186 0.27106905 0.58730185 5.4231267 4.0290723 4.341583 4.995878 2.274254 -2.2045555 0.41268843 2.7541618 3.0213046 3.371277 -5.220293 0.46543115 -3.401824 1.0534363 -0.6713116 -3.4158967 0.7346827 4.7651854 -9.258727 2.7486367 -2.334697 -0.60027075 -6.360791 5.218053 -4.1177998 -3.1704826 6.7622156 -5.5977716 4.8191705 -14.618354 2.3849297 -7.455498 -1.8092974 -4.343466 4.699175 3.4751527 1.1070323 -1.3497937 -4.42776 2.114852 0.6112758 11.458933 -2.7549767 -7.303737 -4.938804 -1.3752847 -1.9781878 0.5780895 -2.058306 1.530262 3.477526 -0.10943636 -0.23218957 -3.856569 8.850478 8.469261 1.8183296 -2.5034206 2.5436633 4.2604685 -2.099825 8.501984 -5.072325 -8.898971 -5.9205008 3.2245004 -5.4339643 -2.1391938 -3.2466543 2.4242632 1.392518 5.0109015 -4.069138 8.647832 -2.3387394 -5.18233 -1.2221483 2.383597 2.3901186 0.7456758 11.433565 0.21370772 -0.5670024 6.1095023 -3.826728 -5.6443872 3.535185 -2.9420526 0.12596872 7.325421 4.496408 0.25102195 -4.834925 7.9319105 6.0541434 6.210984 1.4992456 6.9000707 -0.6744651 4.3306475 -3.9132729 2.6513822 0.6295407 2.0023823 3.3593285	14,15-EET(1-) is an icosanoid anion that is the conjugate base of 14,15-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an EET(1-). It is a conjugate base of a 14,15-EET.
91972232	10.015909 11.135012 4.1623545 -22.395576 10.351416 -12.443373 -9.204426 21.604935 -19.8744 12.082707 15.31622 -35.683582 0.15414745 -10.242602 -8.850677 -10.364021 -8.712528 20.291174 -29.604826 -4.4199934 -20.60523 -14.077629 -3.0194209 -47.893066 -8.901365 36.737995 1.2326226 31.397669 -18.914467 -17.369463 6.427369 -16.661552 -3.181104 19.239952 23.055532 16.178877 -25.1172 50.88516 -12.352902 24.447777 -11.264136 -34.988895 0.2901429 -4.251866 -34.01478 -2.2979403 -11.428619 11.100928 -1.2601725 23.727213 21.207716 11.07099 19.479223 18.051992 17.690712 -25.760086 5.816829 -2.3120015 2.8145428 -9.475963 -7.478211 -39.271343 2.5820367 46.570534 25.493055 -3.2825975 -4.5282407 -2.8409462 10.14845 -11.242918 -3.520238 -8.424979 -13.949658 21.19599 -3.194327 -1.2113738 -0.89845705 20.84529 4.531013 3.2755427 -25.3324 -7.0293117 2.973455 25.516087 7.5441585 -2.818929 15.467009 8.516064 43.6333 -23.264753 12.759213 25.943323 21.647018 -8.380292 1.4856884 -2.7291129 0.6992162 -1.0865173 18.03246 27.598192 19.063898 18.135826 -20.048126 -1.1303661 -26.575909 21.253262 4.6297865 7.3952174 13.075266 36.631042 -15.698487 21.368095 -25.97244 -4.7401624 8.973135 -6.549698 -1.4796547 13.529511 23.278774 35.67715 39.808674 17.860628 -29.956459 -1.8232683 12.307683 -51.160385 24.835728 36.932545 3.969455 20.360737 41.86389 -26.543392 -14.256893 14.495544 24.30383 -9.495513 22.976202 13.338986 45.709618 -5.579163 -26.24896 4.3595004 3.5764806 18.4594 36.967632 -47.63032 -18.785275 38.748447 -26.965992 6.0329833 10.594464 -0.29169714 -22.839102 7.550746 -19.90269 13.307252 23.968742 35.616425 50.509106 0.12121752 -34.904556 7.6220903 -22.749891 -27.85824 24.415152 5.9875026 19.84664 34.322304 -14.682922 26.10137 11.446152 29.767952 -6.5383677 2.0945306 -10.665972 -3.8987992 44.15139 20.37011 -46.31685 -47.548756 3.7787354 6.303861 -16.364492 4.2718673 28.055616 15.471602 -4.207291 -0.35926402 22.956276 34.331005 7.064931 44.380894 -12.840464 -2.3321562 -3.6513453 7.9026613 -1.7051594 26.409044 20.575428 6.4676814 -24.577293 -3.629896 13.037087 11.919797 8.421607 -31.733183 2.5307508 1.7617396 -2.0791478 1.3120053 -12.203526 -4.9695573 19.940176 -34.650166 1.2341417 -4.6621246 -27.197128 -7.3808756 28.128292 -16.747536 -10.527169 15.768117 -18.744728 16.468666 -64.03541 4.78966 -20.924711 -0.91359836 -24.842379 29.600674 -1.3348038 4.269785 -21.045317 -12.604703 0.3050121 1.1740196 40.145084 3.8508408 -13.256259 5.705431 -6.5672183 -15.560506 9.749918 -6.277975 11.551139 12.87731 10.116778 -10.210376 -13.144038 24.374256 22.108185 -3.83633 -7.3403563 13.544781 4.2560887 -7.9141955 20.80254 -31.144907 -28.792063 -14.622813 3.143755 -20.930922 -2.186342 -14.939712 17.044088 -0.7938776 1.3537517 -29.215702 28.500914 -11.370856 -21.800493 -15.47811 0.7564715 5.6116605 3.5968418 36.75597 -16.311026 -19.761448 23.954 -18.518856 -19.21513 -9.668808 -10.935475 -10.537956 31.046562 9.285338 2.8697438 -2.1705656 25.250847 21.393665 25.254805 5.1236897 22.897173 0.27439567 10.6520605 -28.039991 23.650948 -5.3860717 16.002651 21.49486	(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid is a C80 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate.
2788	-1.4377185 2.7329142 -1.6580734 -3.5732985 1.4772753 -4.5427966 -4.789772 2.6722999 -1.0220197 0.39473528 4.5196075 -4.723613 -0.9286753 5.662519 3.7496946 -0.62349576 2.1316574 0.02632919 -8.542467 3.5833952 -4.6246233 -3.5967944 -1.4090176 -2.85455 0.8128773 0.036427997 -1.2196993 4.1472244 0.37665433 -2.1682563 -0.17815983 -0.9745311 3.6365745 1.6089615 0.056643628 3.0413337 1.780245 1.5889189 1.5692995 -0.97972864 -2.2376652 -1.1500115 -0.7242287 -3.7784932 0.56083614 -0.6291358 5.832185 -3.8332021 -0.21260989 3.2751632 4.3761563 0.6565837 3.5098991 4.0821595 -0.56195587 1.7272435 -2.4838603 -2.1536088 -3.7769482 -1.2357774 -0.3647619 -0.526096 0.26597187 0.6206416 -2.0261772 1.5138102 0.5619746 1.513289 -2.248198 3.9123707 1.2491691 0.049149618 -2.0116825 -1.4864291 -2.7410536 -1.2736742 -1.7023712 3.8764021 5.8918233 4.726285 0.46069318 -1.8413066 0.043579265 -0.5771523 -0.41685218 -0.10556502 0.84555084 -0.6717669 5.111173 -0.5101626 -1.2765288 -4.087622 -0.58943033 0.72190094 0.5154659 2.1308622 -1.1120183 1.849576 -4.579277 0.73945785 0.9572958 -2.957571 -5.052559 -1.9912802 1.9935104 -0.35154504 0.41326296 -0.6628546 1.1235691 0.038177565 -1.8548113 -2.6948233 -2.483157 -1.1411057 3.9231975 -2.460386 2.4182563 1.3659482 1.434793 3.694216 2.912783 -2.6230187 -5.2541075 -0.80246687 4.7791967 -2.4483683 3.8549404 1.8076396 -1.0447891 0.19785398 2.8949955 0.22279894 -6.406236 2.922798 6.601703 3.9080951 -1.2657466 -4.5944967 2.840224 4.1384506 -1.0126433 -0.8060801 -0.5675094 2.4693067 5.5783434 -6.371498 -1.35118 2.0548766 -5.3188024 -0.0060803965 5.6469235 -2.4024057 -8.671166 1.169043 -0.9829347 -0.11111228 5.054604 0.081722066 -2.059293 -4.1522746 0.68528855 0.05390946 -3.9257095 -2.1287417 3.514182 -4.5097957 8.522657 2.6900086 -1.0115919 -2.702662 -1.5360649 -1.2191318 6.160971 -3.1265485 2.2818937 -2.432887 2.0371747 -2.3352532 -2.995969 0.95336914 3.6583297 -0.36162373 -2.4312248 -2.1067321 3.952043 -0.9132934 -4.447717 3.7038674 -1.6255169 -0.5227003 5.8560424 -1.0841261 -0.7898342 -1.2889497 -4.899419 -2.3120937 0.48948532 -2.70169 -0.94873786 -1.8419454 2.055785 -7.091881 2.821298 2.0808883 -1.0784835 0.35183042 -0.82536536 -1.1048789 3.9885464 1.1611122 -1.7716231 5.9874988 2.0322208 4.08484 3.0864103 0.57888836 -2.1536748 2.0938792 -2.0191598 -0.9804223 2.9997857 -6.7031565 -4.0638227 -0.623836 -3.2738588 -0.96413 5.1439695 -3.8876176 2.6369991 -3.8834105 1.977284 5.733808 1.6794901 -0.8238626 -1.4501164 0.6273072 -0.99889165 0.18616161 0.25616112 0.700302 0.5697079 -4.9428444 -2.9903812 0.78643495 1.5514065 -0.66400576 3.135074 0.2237074 -3.3314207 0.23803052 0.9534061 4.129071 3.924035 -1.3370748 -4.12313 -1.157516 2.0045938 -3.864381 2.6087947 -3.6856909 -1.2757196 -2.021492 -1.7740178 3.3409894 -3.8586211 -0.2936332 -0.7304681 1.0551324 1.146724 2.9892683 3.5506785 -1.4879117 1.3231459 6.042617 7.6998467 -3.9580138 2.5400488 3.2560813 -1.2704328 -0.203603 -5.3056974 -4.401635 -3.8102894 3.4810157 3.18108 -2.1463282 3.3742788 -0.78792375 2.0913508 -1.5154512 2.1135316 1.5464445 2.6027315 -3.2847967 1.8407128 -1.6347932 1.4349872 1.6874634 1.0860856 1.2936928	5-chloro-7-iodoquinolin-8-ol is a monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 are replaced by chlorine and iodine, respectively. It has antibacterial and atifungal properties, and is used in creams for the treatment of skin infections. It has also been investigated as a chelator of copper and zinc ions for the possible treatment of Alzheimer's disease. It has a role as an antifungal agent, an antineoplastic agent, an antimicrobial agent, an antibacterial agent, a chelator and an antiprotozoal drug. It is an organochlorine compound, an organoiodine compound and a monohydroxyquinoline.
135398728	0.0037003309 9.549587 -2.4545283 1.2996099 2.413942 -11.738864 -7.253872 4.4933357 8.001529 2.7047312 5.545024 -9.351123 -4.2545485 13.638621 2.7989867 -4.602481 2.5197747 -1.2291343 -18.471165 5.6700964 -5.857918 -6.9889503 -14.781279 -3.6114163 -6.747468 1.6552627 -2.6387124 4.1334476 2.3539796 -6.2492027 4.0336223 -1.573397 4.4319024 6.698869 12.94563 -0.47847307 -0.03770281 5.438297 2.7048364 -6.9773846 -4.522573 0.36220747 -0.60849535 -0.4083283 -6.140408 -0.7802556 3.5176995 1.5768371 -0.42336527 4.8751407 9.216941 -4.378843 4.622539 6.39356 5.2278714 -2.3383594 -2.0798824 -1.8025266 -6.0144653 -2.2552571 1.2653064 -2.916173 2.080102 5.9809275 -5.3121157 -0.84385157 2.356695 6.5726285 -0.8539487 -1.1264976 1.9520373 -0.23281264 -4.986815 -1.0196236 -0.8493377 1.3997282 -6.4032083 6.080434 3.6684048 2.709336 -3.5682418 -6.625371 3.052489 5.598268 -3.1710627 -0.823901 7.504144 1.9775815 3.471622 -5.580932 -1.12046 -2.238748 1.8285589 -1.650727 -5.8166814 -2.182607 3.6865592 -1.7595046 -1.0050225 -1.4267349 2.961828 0.8619365 -11.042643 0.37497842 7.9735146 0.9880255 5.6908903 3.3250127 1.0965248 3.84049 -4.3111687 0.11261067 0.66163534 -4.2238083 12.617309 -5.14315 -1.5529613 -0.25907075 12.128019 8.200046 7.8146706 0.3085362 -13.996208 -2.9593625 8.186803 -8.687057 14.403556 3.0134566 -2.6973615 7.1292434 0.37722075 3.4419525 -9.620598 8.031513 18.16085 1.93912 6.88321 0.024032503 11.02675 11.473966 3.6424148 -5.022537 7.1118436 8.554235 10.501952 1.3277594 -3.8140464 13.045667 -12.045742 -2.0474818 7.289267 2.1941464 -14.361015 -0.63797563 -0.45995346 0.28087562 11.615929 5.593436 5.426782 -6.051622 -4.8786144 -1.4987979 -10.721332 -2.7431571 4.697003 -7.7259407 17.638044 5.3959355 -5.405656 -2.708941 0.5587143 -1.8121605 8.202013 -6.715967 0.64983654 -1.1853422 6.648383 1.3724662 4.020139 5.260264 -5.0118065 -0.09858251 -2.215931 -2.856101 5.4458365 -3.7287672 0.36077812 -3.7016149 4.578206 -5.7562046 9.634279 -0.96627283 -2.97224 1.3835739 -5.3212953 4.2085586 -1.2031984 -4.7268176 1.3748467 -0.48355097 2.8588457 -3.5772557 3.2530055 8.918114 4.815239 0.5509269 3.050453 -6.2465963 5.206951 3.7100203 3.2418013 2.775077 -0.79941595 3.784877 0.016553432 7.4880257 3.5346537 5.2917356 -0.04627782 -4.636058 -1.3061699 -15.563515 -3.7666972 1.9805354 -4.779395 -7.0740833 -3.0641809 -7.9397087 2.383739 -3.089412 -1.9167148 2.4751453 0.95273674 4.59631 -1.3097525 -0.54897195 5.5122585 1.1015406 -1.7545696 -1.978291 2.8309853 -10.6015835 -8.378361 -0.7737299 3.183936 -1.7682732 4.9916086 -3.5251565 -3.1163795 -2.973555 9.663692 3.8355024 2.8326051 4.8070736 3.1962569 6.341165 1.7805578 -11.939521 -5.7227273 -3.262199 -4.308304 -3.4236088 -2.2394 3.810536 -2.8203628 -3.154844 1.9141577 2.0783865 4.319 1.1657975 1.7457461 2.8167899 3.9093068 0.9666798 12.148068 3.006048 6.7323637 -1.3469423 -1.8992472 2.1877866 -0.17074665 -5.2768083 -0.89327335 1.7662876 4.625235 -6.9483304 -6.7575455 -5.29476 4.3868513 -2.3800602 2.2576342 -1.7453274 10.65144 -3.401296 2.0517905 -7.11291 -0.21901883 -2.2265968 0.5513221 1.1511983	2',3'-cyclic GMP is a 2',3'-cyclic purine nucleotide in which guanosine is used as the parent nucleoside. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic GMP(1-).
72715808	-1.166966 8.399415 -4.8512807 1.194535 -2.6188924 -14.310487 -5.3192625 1.0047492 5.9159656 11.960633 3.8253922 -6.5758023 -7.642005 19.050499 6.3653073 -1.7246939 11.02786 -4.1687617 -28.331165 11.0547285 -7.844232 -19.64758 -12.125844 -1.3844917 -7.362964 5.583022 -1.4399091 14.383346 2.4463618 -11.735501 3.8880296 -6.0899134 -1.2785006 11.468608 21.960688 0.83284736 -4.992527 13.717774 -5.9643884 -4.2432876 -10.213903 3.7089717 5.2096734 -5.648487 -3.8865871 -5.34241 1.8644683 2.2958176 1.5472637 19.958078 10.242137 -8.525838 15.345417 -0.45172995 11.325096 2.0490658 -6.6405454 4.371518 -6.738189 -0.3880199 4.929936 -5.55092 -2.3927362 12.921716 -4.3501797 -2.8723135 5.0042605 9.176609 2.0453374 -10.22606 -1.9629654 3.4957032 -12.386181 2.0729718 4.238431 -7.4396014 -14.321529 14.807581 4.2167726 8.223079 -7.9926524 -4.60015 2.2971015 7.611174 3.8523138 -5.1104455 9.871447 -5.435426 12.224422 -9.64304 -0.8628136 4.2713103 2.3365664 -1.2897625 -5.3705683 1.621872 2.284939 5.507574 2.9931486 -7.7489953 6.283338 -8.500494 -13.656071 0.6586376 11.253248 6.953323 -1.2620826 -6.6991773 -2.575087 6.657627 -11.689882 0.28890038 -2.1463888 -4.965825 16.17139 -7.6313004 1.3081896 4.7949023 9.932511 8.591047 10.53056 3.8429093 -9.96189 -2.8987114 11.187491 -25.747087 20.603924 6.8097916 -11.946193 12.649642 8.425815 1.9010338 -16.568361 13.046228 22.276854 6.396235 10.924706 2.2923036 13.674044 18.009697 -6.8416195 -2.2569313 -1.0415058 4.6804566 15.675338 -2.9634657 -6.0667663 14.747165 -15.911309 1.2245177 7.014542 -0.51717854 -20.165812 2.7731311 -2.3335967 -1.0539188 18.453371 7.0523267 16.668905 -9.70455 -17.658587 4.9862313 -10.019434 -3.043537 5.5005307 -2.048602 22.100922 12.387181 -15.0772705 -1.5541487 8.087399 16.308979 5.2066355 2.0471325 -3.9956613 -3.62585 8.88857 12.157655 -2.3596587 1.710061 -6.9282265 5.3395963 -11.805113 -3.1237884 2.526418 -9.399211 -4.199965 -0.7241882 4.999803 1.2867076 5.8873696 8.077144 1.4497169 6.601603 1.8971447 4.8417573 5.198933 1.9090443 2.807283 7.3829684 1.2504596 -6.7060027 6.330381 13.592497 6.3024297 2.4343107 -1.5368421 -2.4491293 0.059074283 5.171239 2.3532834 0.97522783 -0.5858992 -9.971872 -2.838346 6.5155144 1.7591054 0.6867409 -0.6455719 -8.386313 -1.4298172 -6.7897344 -2.7635884 8.150383 -7.0569253 -10.716768 -10.231262 -0.5812139 2.207271 0.81892055 5.8402605 2.7891436 7.1443233 -1.3490537 -2.8667495 0.057175726 11.59163 -3.5555563 -11.315943 -10.711396 -6.352642 -3.9651792 -4.4140286 -0.23796552 2.549537 -0.14583129 1.9992104 -1.1541891 -3.0682197 -7.848011 9.161062 6.029586 -6.134992 10.321043 8.321397 5.734972 8.088491 -12.993402 -6.232699 1.555715 -7.396009 -2.4937603 -7.6723986 -5.169693 -5.44427 -1.932459 6.2448597 -2.5393293 10.442436 2.2578413 -0.117378086 -5.9179473 -1.1367011 1.495069 12.027655 4.843014 0.8989816 -2.153619 5.4707828 -1.3523977 -9.850002 -6.0016146 -0.1546636 7.5978584 8.785181 -11.370412 -8.780872 -3.7613745 16.522785 7.660313 -2.3249247 -7.4923663 21.43573 -3.6619492 -0.3593133 -17.140486 3.4691646 -4.4752684 3.5844376 9.059475	5-O-mycaminosyltylonolide(1+) is an organic cation that is the conjugate acid of 5-O-mycaminosyltylonolide, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 5-O-mycaminosyltylonolide.
23726260	1.8404226 10.185481 5.2199235 -10.308605 3.0182197 -16.150394 -4.2016087 6.7909174 -2.6672633 5.192935 7.6063185 -14.236564 -3.5661302 -0.5804808 -0.5060972 -5.9604135 -0.7742591 1.7159238 -23.112278 4.520389 -11.795757 -13.0156355 -4.426715 -18.87399 -7.39769 11.472679 2.6156569 11.079609 -6.7418084 -11.719652 2.9037857 -7.83814 -0.4704278 12.33461 15.757016 8.388119 -8.687781 21.109396 -2.9778116 10.037056 -9.168791 -10.648749 -1.8309913 -2.4275959 -13.704682 0.25153017 -3.5749214 8.159513 -1.3106786 18.771206 12.077869 4.2233944 11.275183 6.870335 13.184546 -7.4062696 2.852346 3.498049 -1.063596 -5.051917 -0.9790924 -17.931885 5.4074225 18.171278 4.72079 0.4406861 1.8476741 -0.71910363 1.5072916 -4.8081565 -0.19580589 1.1414634 -10.1743765 8.934511 -3.784492 -1.9197307 -8.311302 11.42922 0.29670495 3.561262 -12.84714 -6.631415 -1.0366393 10.50302 5.705664 -3.1652725 9.9796295 6.109223 19.3007 -8.039169 2.812451 5.9953995 5.605801 -0.16052297 2.2670958 -0.91155255 4.9366236 2.3454547 5.389486 8.530347 10.881832 6.374422 -12.127178 -2.2068567 -5.214676 6.2656517 0.29690838 5.405246 3.855311 12.619049 -9.514835 6.8267317 -8.326323 -3.5978966 8.9340315 -6.2783527 -5.0166764 7.9735427 12.357452 15.117266 17.98084 7.123569 -15.722647 -2.2101116 7.1196465 -24.837317 15.713472 18.25631 -4.31993 10.978133 14.300711 -4.489421 -10.422186 12.614403 18.377296 -2.1425478 6.398531 1.5676168 24.470339 3.677057 -12.1374445 0.8670658 3.0178702 8.706625 24.144684 -22.172783 -9.276986 19.551908 -15.335884 3.341139 8.454794 1.4769027 -13.444704 6.404293 -6.3297763 6.8789415 15.582081 17.246365 26.622011 -3.6360724 -20.303356 2.6558878 -10.958979 -10.904382 12.483263 0.87765706 21.395208 12.549422 -9.531649 9.849001 8.045822 17.482126 1.74367 -1.4994121 -5.428252 -0.14872576 24.131662 14.289805 -18.034765 -19.93741 -3.2841415 2.325079 -11.349475 3.980707 10.65025 4.1234527 0.062419407 -2.926744 8.710793 11.605654 6.535416 18.351152 -3.1571107 0.9770405 0.14396238 5.079515 1.5343446 9.9102125 6.9688096 1.5236287 -7.300492 -1.0830096 7.1945133 10.310568 4.751101 -9.944349 -1.293694 1.3925694 0.34497607 4.3961296 -2.1790075 -3.0168023 2.7705636 -11.630576 -2.7133512 4.908429 -10.865518 -1.5059626 13.138721 -8.149681 -5.3667808 6.498951 -5.7524304 10.164507 -23.975643 -1.6616693 -10.835452 2.0368023 -7.684728 11.852262 -0.15542896 3.0004954 -6.639904 -4.7957635 1.5006078 -0.57713544 18.434412 1.4387891 -11.849438 -1.2681621 -2.1163776 -5.156802 4.4640436 -4.3026543 11.059929 5.609143 2.7526884 -7.140873 -6.05791 9.049928 9.605842 1.2732135 -3.4704258 6.77908 5.0064697 -0.97373486 8.221299 -15.0232935 -11.536 -2.9293194 0.5315137 -9.889298 -0.15240327 -5.6254406 8.202262 -1.742074 4.6882987 -5.58084 15.0419445 -6.020087 -5.1327987 -4.8426805 0.2117275 2.7176106 10.1110735 20.45597 -5.9759517 -8.310486 12.008076 -1.4302472 -5.4464955 -2.3214679 -1.875391 -1.6400515 18.227194 1.513347 -1.6716988 -2.1346955 14.425173 8.787705 13.303991 0.8210507 17.695295 -3.6316452 5.58105 -17.09242 4.3826423 -1.3398421 9.63353 8.72276	1-O-(alpha-D-galactosyl)-N-decanoylphytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a decanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a decanoic acid.
91695	1.6277637 0.67512774 -0.08245556 -3.8213162 -1.7901477 -3.5295963 -4.884873 3.1163006 -2.5319643 3.832053 5.0271926 -4.0068088 -0.305745 9.24788 2.1784148 -0.8102713 7.1184664 1.020771 -9.310711 3.664084 -7.2112103 -3.39047 -3.0706036 -7.316736 -3.5664344 -1.3176427 -0.34021047 10.22106 -4.3908725 -3.6067116 2.2351933 -0.54143435 1.0817407 5.4755955 5.168411 2.9364576 4.214736 2.2716157 -4.10106 0.09844591 -2.470429 0.5374745 3.3520367 -3.7730927 -2.217373 -2.5158327 6.7361126 -2.5739083 1.3929418 5.79271 4.585261 -0.73772025 4.8902755 -0.68847454 0.6881513 1.8834915 -0.95470124 -1.5573506 -3.2900717 -0.19216989 0.6176168 -4.173513 1.7259471 7.793136 -0.7990243 -0.19863293 1.0992786 0.71744096 0.90677357 0.089638956 -2.32286 2.0617137 -5.120135 2.9510894 -0.16861692 -0.5653376 -3.8201053 6.065645 5.3767595 4.7929025 -3.885147 1.0594151 3.095245 3.9253652 1.3281108 -3.8054914 5.316867 -1.1271001 9.621589 -3.8270602 -1.8735375 -2.3848464 -0.15360723 1.0139915 -0.51001686 4.4739423 -1.4793338 3.6115236 -0.6493638 1.9002147 0.75716144 -2.4148862 -2.2730868 -0.5786726 2.7899969 2.1029317 -2.0073636 -0.7721831 -0.4619623 6.0944057 -4.5746965 -4.119055 -5.649347 -3.7153203 4.54513 -4.5831537 2.015252 2.4857585 3.3142452 5.824852 0.5908196 1.5712063 -2.6091495 0.57160413 3.7567496 -8.975093 7.766291 6.351414 -0.596877 4.965413 5.357201 -1.4079082 -10.227944 5.334152 5.978485 1.6197819 -0.5094751 1.696816 5.476356 3.9082782 -5.380349 -1.523679 1.028104 3.2666657 7.7404695 -7.7550144 -3.2417302 6.976055 -8.143944 2.332046 3.610746 -3.9644592 -8.928674 4.0946674 -2.0743444 -1.914805 2.1636267 3.637912 4.972403 -5.054907 -2.8965793 0.40739584 -6.7354126 -4.9969497 0.22792444 -0.95556235 10.754001 6.894102 -3.4104767 -2.3167493 2.2866127 5.483802 2.0305185 0.26608256 -0.12809578 -4.829182 4.841341 4.671557 -6.6367016 -1.3809531 4.9768467 -1.4179897 -3.458441 0.92712104 3.6850224 -1.822003 -2.9846578 2.9976935 -1.0974807 1.8113562 5.8136487 0.77779186 -0.65205926 -2.4472957 1.4621131 0.20914154 -1.8533874 -2.9886117 1.1314659 2.2963064 1.556281 -4.816493 1.4126945 3.148527 -1.4354212 2.2028356 -0.45607403 -2.1581917 2.9610121 1.6890123 2.1387103 1.5550594 -0.090491384 1.2914904 0.26626873 3.7516987 -0.28251696 2.2366583 -0.8490771 -0.66788185 2.7810867 -7.0001664 -4.2074885 -2.0790422 -7.799684 -1.432034 -0.00023137406 -1.7182945 1.2880613 0.68353134 0.5700294 4.4963794 2.4733536 -1.4633695 0.10488428 -0.05895523 1.8241651 1.8464057 -0.4072517 -2.044209 0.18179037 -2.1579528 -0.76778615 -1.7965649 1.1098592 1.1708401 2.8403778 0.27849585 -5.2257266 -0.28183156 3.812679 7.2509203 5.309008 2.1506681 -4.0306144 -0.030066848 2.6511586 -5.1247754 -0.5556655 -1.710005 -2.7954612 2.8281682 -5.723465 -1.3033888 -4.4260225 -0.40576893 0.46174768 -0.37799388 4.607625 4.2718987 1.3113256 -4.7656765 -0.88099515 3.1520908 9.370107 -5.0962086 -1.0642442 2.8167849 -2.4474049 0.055126354 -8.371473 -4.2278757 -5.49703 5.271524 3.381129 -2.4949858 -2.1063523 -2.5224776 6.8725586 2.7678335 2.992342 0.58385396 9.806961 -5.9405665 -1.0729114 -8.042222 -0.45227587 2.234521 -1.1929884 2.106557	4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a 3-(p-tert-butylphenyl)-2-methylpropyl group.
56597930	7.392174 15.685938 4.201221 -3.552699 -6.8671937 -28.809378 -2.4336028 -4.3726826 23.044348 14.343985 12.24842 -16.144142 -19.266176 29.598576 11.465814 -3.247001 29.184385 -13.970711 -46.340416 21.96704 -10.64948 -36.37448 -26.895456 -1.9952185 -26.183832 6.6094546 -1.3410829 27.874483 3.463643 -16.145565 9.516587 1.5283583 1.2854444 20.389315 41.415028 -4.4943976 -8.891533 21.0072 -5.137857 -3.4490998 -26.967747 11.837594 17.383577 -5.0177712 -6.357409 -2.2671144 -0.38000038 7.8752093 -5.8610806 33.974506 18.04557 -15.251226 18.467987 1.0674798 22.9318 17.085382 -8.515312 26.521652 -8.8110485 -2.1507509 16.697016 -20.721369 -5.3705554 29.782185 -14.085647 -7.750123 9.736076 12.745367 2.148464 -18.747946 -11.3252125 4.947411 -23.382341 4.496529 9.471399 -13.600572 -22.77027 34.264084 4.676054 11.6595125 -17.572092 -11.616161 -7.4896607 16.19397 9.006401 -10.504998 16.614325 -5.8354154 26.15522 -11.3882265 5.6987267 -4.035874 -10.168297 4.724119 -5.838495 0.9322187 10.355145 10.461308 -7.161524 -10.273917 15.981582 -18.318832 -26.37168 2.9261222 24.248676 17.100592 -8.716462 -14.5615015 -4.5834365 20.09816 -21.297588 18.751911 13.387488 -5.020175 34.1207 -21.143036 -6.796226 2.157454 23.866552 22.566847 16.943554 11.655499 -22.011667 -8.209015 22.826519 -46.542786 35.27815 14.293511 -22.611483 21.395191 -2.1483903 5.2988725 -29.766338 24.908352 43.949165 14.714215 14.333809 -0.62332517 32.046234 30.873283 -19.368551 0.4522003 7.8821726 9.738169 29.428314 -16.084496 -22.999113 29.174599 -22.373291 0.4915968 3.8501854 5.6954217 -19.545963 8.389296 7.109576 8.156269 30.587025 19.202114 36.786648 -13.061932 -30.493307 4.3608685 -18.723742 -3.4907613 -9.696341 -1.1322665 54.978104 13.8185 -23.315386 -8.388401 15.235276 25.090681 9.496004 -3.3782165 -10.273937 -2.7468493 10.6066475 22.96693 -7.449646 2.4100378 -25.107767 9.660515 -25.371273 0.003624335 8.017196 -4.770536 -1.737637 -9.189706 7.4719057 -0.9788679 18.514513 12.56156 8.07479 1.2701724 10.131932 10.630529 11.612461 -2.10415 5.5038137 7.7008157 7.315803 5.80851 13.704199 31.492615 14.373627 5.7222223 5.4275413 0.9794121 2.8420742 19.73955 4.123833 -6.9233093 -22.05268 -17.338606 -3.8065047 13.592975 0.83273727 -3.404334 6.2127376 -2.893587 5.3759356 -13.085969 -6.6814494 10.788995 -3.3650632 -28.575212 -17.798637 6.070325 11.324149 14.952252 -0.92501044 4.9192424 11.147237 -1.5363413 -1.6621808 6.693506 20.413048 -0.3689969 -24.391577 -23.735874 -12.331744 -3.6426656 -11.549075 2.1779053 2.6381786 0.04380665 1.1565905 -0.6418324 -9.850393 -12.737574 6.1837697 5.521941 -12.995877 9.867409 9.994207 26.211891 6.390344 -27.608538 -4.8309193 5.6315513 -24.83736 -4.6598806 -4.5856943 0.14904496 -2.614768 -14.799083 12.734435 5.5052667 21.204311 -5.812714 3.8848865 -3.2262044 -4.240573 15.62778 32.76273 18.9194 -4.4131007 -5.4076657 3.6265574 0.9216731 -13.4037695 -13.669819 0.62470317 3.1672394 11.162617 -20.472502 -26.938248 -7.7161984 30.877132 10.762452 11.905943 -11.666781 44.602 4.9810123 -0.78047556 -37.769253 -1.7977574 -12.560696 13.476508 14.073721	Clethroidoside C is a triterpenoid saponin that is (3beta)-3-hydroxy-13,28-epoxyoleanan-16-one attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a cyclic ether, a cyclic terpene ketone and a tetrasaccharide derivative. It derives from a hydride of an oleanane.
9547084	3.8167138 11.038525 2.1583495 -6.9084754 1.6783156 -10.303333 -3.190627 7.4777703 -3.4047172 3.6015255 9.080992 -9.226546 2.0300932 -3.0634675 -2.631698 -4.919091 0.6906121 4.95895 -14.890654 3.3443673 -8.140902 -6.0567923 -1.1914293 -11.831741 -5.348457 4.983569 -0.29878193 8.811835 -7.685865 -9.444186 0.41900635 -5.0636444 -1.6209444 8.180107 9.187804 6.324398 -3.6891627 14.313545 -0.21161743 7.000626 -5.1400213 -4.008061 -2.8498206 -7.168764 -13.369498 0.46410388 -0.8641328 4.2619743 -1.8452824 6.9125752 10.82018 3.7450905 4.9512005 6.85168 7.9840794 -6.1468763 1.926257 -2.0790663 -3.3588302 -5.258397 -2.0142312 -12.101127 5.527784 15.779227 1.0609885 2.9336228 3.0610971 -1.6967165 7.217574 1.6088333 0.6814528 2.8849225 -10.064545 5.857573 -3.6376913 0.5356708 -6.244202 7.626468 1.7942444 5.608424 -7.6121716 -3.5683796 -0.939021 7.1669073 2.6352825 -1.5823412 5.347254 7.153801 13.936402 -6.8842454 1.2237535 4.386248 5.1208014 1.0176784 -1.6650225 1.2015609 6.9971247 -2.889529 6.5996256 5.0898695 8.179778 5.231041 -6.473215 -2.5897722 -10.390424 1.5097003 2.0928023 -1.4865729 1.2106647 10.711031 -5.005387 0.44075724 -10.3292675 -0.96422356 2.691478 1.3857502 -2.4243116 3.7927117 7.608063 7.6515775 11.255003 2.4476237 -11.021171 -2.025008 5.567095 -15.780382 13.060533 14.306631 1.7768552 8.782829 12.866502 -3.3471029 -7.8794703 8.577319 12.869289 -1.1134574 3.643572 4.375017 18.238071 3.1405456 -5.6574974 -0.3648276 -1.8893871 5.888495 16.307018 -18.158157 -4.549935 14.780273 -10.144449 3.5515697 5.836033 1.5653061 -11.186703 2.328491 -4.5172496 5.5294967 10.954843 14.531487 17.726011 -3.7938237 -14.248432 1.4086758 -8.919555 -8.256502 7.389663 -3.8623447 14.048919 9.445472 -9.098088 6.79327 6.901847 11.257872 0.8363902 0.9137439 -3.729734 -2.075716 20.093105 7.9271083 -10.573055 -13.70139 2.378493 -0.16254467 -7.924543 2.1062138 9.394559 5.741498 -1.3671709 0.81253827 5.8518286 7.082519 4.782473 15.939674 1.3988332 -2.8380332 -1.285882 1.0586203 4.119699 6.674168 1.8694478 0.18550426 -11.339646 -2.3294902 5.130623 7.0120807 2.8947399 -3.6227126 2.2956634 1.0208739 2.194119 5.693822 -3.5263915 -1.5411294 3.551582 -7.006051 0.19702734 2.1178825 -7.2880483 -1.0254477 14.380629 -1.721746 -5.3298774 5.8549523 -7.812255 7.815223 -20.45889 1.0239366 -7.524465 2.666036 -7.477591 6.0040727 3.059364 6.457129 -7.5523477 -7.9133735 2.0418894 1.9585512 14.897325 -1.0516121 -6.44474 -1.3710189 1.0200174 -0.36189103 3.6679735 -3.475438 5.1967134 -0.9153979 0.95484513 -2.8533082 -3.1172256 6.6132445 7.712033 0.5711371 -1.7045866 -0.17213234 1.430686 -0.885295 6.8905754 -10.998938 -4.684441 -2.4371583 2.8880813 -7.5033464 0.15636301 -5.490107 9.028477 -1.2034917 2.0128608 -4.2556376 8.403923 -6.0993905 -4.6427617 -1.5634779 5.245013 1.0518041 7.1103606 12.997779 -4.9772744 -8.92927 6.2054725 -2.1708267 -3.72367 -2.8797288 -4.155683 -1.0551329 11.103703 1.2180309 3.70512 -4.4131513 7.2568398 2.2605152 12.756899 -0.39065015 9.897188 -4.0516033 4.5364137 -10.003732 1.506535 0.4459014 5.7499447 7.695065	1,2-dioctanoyl-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl-L-serine in which the two phosphatidyl acyl groups are specified as octanoyl. It is a 3-sn-phosphatidyl-L-serine and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phosphoserine(1-).
86289666	1.0723858 3.2486718 0.69169897 -4.0162125 -1.576425 -8.419129 -1.6330191 1.9028009 0.8802857 3.2432308 3.5366497 -5.0205398 -1.8012085 3.7052805 1.1648927 0.03974995 3.163029 -1.027874 -13.599006 4.9061623 -4.974739 -7.9228287 -3.127376 -7.216391 -5.571829 3.093412 1.4234709 9.978324 -1.6119392 -4.582789 1.3804317 -2.4417837 -0.17658551 6.0830984 11.611155 3.3343728 -2.632149 7.411736 -1.9471142 2.1549249 -4.2351527 -1.3595588 -0.47709113 -1.4860786 -4.4416614 -0.3369322 -0.16425288 1.530029 0.11789087 8.1241 5.2574425 -0.9746929 4.8413286 1.1909754 5.634015 -1.6466776 -0.68298244 4.38928 -0.69709796 -1.9830747 0.29193687 -5.456468 1.0715549 8.886754 -1.6767876 -0.1527213 2.4566078 2.7551513 2.7244375 -5.894419 0.97981536 2.9552898 -7.6872134 3.1541884 -1.1326452 -2.0240853 -8.012535 7.6781297 2.4047668 4.3737497 -7.777847 -2.3677118 -1.0473013 5.15856 2.9779363 -3.7773817 0.97626835 0.44415218 8.236103 -3.9528713 -0.64574766 0.7311836 2.8997908 0.76581854 -1.8462944 -0.64473116 1.3238499 -0.3251909 0.9907557 0.06327241 5.1339207 -0.5062995 -5.739444 -1.9214052 1.154036 4.0073366 -2.6535273 -0.7113173 0.33854178 5.2173443 -4.910531 0.81010824 -3.0585983 -1.9248822 5.444629 -4.2353506 -2.522709 5.2568183 5.725113 6.2046685 7.059618 1.6031473 -3.2563121 -1.401335 3.3771403 -13.365561 9.463751 7.695864 -7.3894415 4.051082 3.893565 -2.0718455 -8.806872 6.7457194 9.515519 0.12545124 2.9242373 0.62429345 10.537941 6.03139 -4.284938 0.31311363 -0.14329866 3.3504002 9.55951 -9.088887 -5.6373177 9.638772 -7.468248 0.5171174 2.2163641 0.8884644 -7.2489924 2.7457194 -0.57230306 2.2026672 7.2729464 6.703071 11.143412 -4.091867 -10.860006 1.6389947 -3.7616775 -3.378958 2.0698886 -0.9828089 10.760354 8.514011 -5.5650487 1.3307382 3.0830462 8.165385 1.0136726 1.1611277 -2.1989093 -1.0000001 9.510515 6.032811 -5.5832787 -4.588205 -0.9293028 -0.1242947 -6.4177094 1.0346245 3.9599385 1.062012 -1.8512487 -2.677069 1.9885831 3.3423421 4.444714 7.57676 1.1920943 -0.7890926 1.3804625 3.5579593 3.2660813 2.1275773 3.69101 2.4805562 -1.3086195 1.6393445 3.7577875 5.8768115 2.3915277 -2.3837628 0.47042906 -1.9157997 0.84295285 1.4126872 0.08912273 -0.95620465 -2.0294116 -4.8780966 -0.34935656 2.0326846 -0.88629174 -2.177177 3.3950808 -2.8200526 -1.813619 2.6449006 -3.5114975 4.9575987 -7.934666 -0.68736327 -6.6593714 2.1047711 -0.83797336 3.9879127 2.1977155 2.071476 -1.0023454 -1.0608428 -0.4272207 -0.60084444 7.5545807 -0.8346946 -6.6637535 -3.8827546 -3.312416 -0.6184251 -0.15413773 -0.30821323 3.716525 2.3969207 -0.37762707 -1.878458 -3.3952162 0.32461652 5.215928 1.129014 -2.578291 3.0856373 2.443696 0.80952907 4.6893563 -6.555449 -3.3339207 0.7072501 -2.5801024 -3.0649173 -1.4595653 -1.2503666 1.7433308 0.5010721 4.9771757 -1.6369673 5.4381065 -1.7046837 -1.8031889 -2.118796 0.88768244 0.62883794 5.175785 7.729399 -1.073576 -3.0477848 2.330089 -0.6253019 -3.8477173 0.029403567 0.5702913 0.79378283 3.8405535 -1.6479295 -2.789044 -3.0316925 6.3516927 3.4115875 3.0948672 -2.7009542 8.153923 -3.1531012 0.110217094 -8.920389 0.41880527 -1.0623783 2.9737356 3.5896776	Ascr#15 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,9R)-9-hydroxydec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,9R)-9-hydroxydec-2-enoic acid. It is a conjugate acid of an ascr#15(1-).
57339274	-1.8744597 5.1674156 0.70178723 -0.88768625 -0.5741626 -12.365454 0.50288546 0.7961286 3.7697964 1.7008252 -0.3784437 -5.5332146 -4.426818 2.7623248 0.7571215 -1.2397296 2.2350483 -3.5485823 -14.460071 7.4003553 -4.484745 -8.522052 -4.29636 -5.0052185 -4.8411965 1.6362007 0.7819105 4.1757483 -0.7245831 -4.281556 0.45907658 -1.8018442 2.4050827 6.5924654 8.531322 1.7872268 -3.952683 6.554398 0.7711334 3.024732 -6.7281413 2.6323388 -1.2919352 0.532333 -4.5403876 0.026658036 -0.56209254 3.4493277 -1.4093761 10.325075 4.158399 -0.17681926 3.727631 1.5215417 6.930733 0.6337536 -1.3032463 4.2661877 -1.4763552 -2.6910832 0.998368 -5.0116515 2.4457495 4.803035 -4.964986 1.0342185 3.4308095 3.1489933 0.050914787 -2.8477209 2.0626993 5.102604 -6.027503 1.6678457 -1.0697767 -3.8755577 -7.872116 5.718555 -0.6617436 3.12212 -6.0635724 -5.176922 -3.1874702 3.0671492 3.4889252 -3.6299086 2.1116612 3.190926 5.2227025 -1.595613 -1.0165358 -0.82511634 -0.41447347 3.3682547 -1.3357079 -1.2653177 3.057885 -0.12813622 -1.6400461 -1.5210094 5.773824 -0.009761304 -7.160979 -2.176688 2.9997108 0.76113725 -1.6208218 1.6567798 -0.2328416 2.697237 -3.4392176 0.91317415 -0.1447134 -1.1530921 6.621372 -4.9259806 -0.5549 3.644775 4.422639 4.9715996 4.313177 1.2397622 -7.8807545 -2.250737 1.7364972 -9.028911 9.970975 6.243764 -7.302212 2.7372177 2.3425646 2.0189586 -6.559966 7.6693406 11.949822 1.3027576 2.0364244 -0.66843945 11.234331 5.0828214 -4.2734914 0.00458169 1.529062 3.736033 13.433181 -5.9848256 -5.2114735 9.247907 -6.0432987 2.2307436 5.1489487 0.82002854 -6.0405793 2.0469732 0.02553235 4.9562793 11.387472 5.7295146 10.151403 -2.5888126 -10.38638 0.26784098 -3.8140936 -2.0906482 1.9503177 -3.9375565 16.54882 4.5881314 -4.604307 0.4306214 2.9316812 5.497132 5.3645797 -1.2452958 -1.2614498 0.2945615 9.808501 6.83663 -3.1558628 -3.9804761 -3.0217519 -1.1669028 -7.0494733 0.17787284 3.5597184 0.28229058 0.013019651 -4.48144 3.8650198 0.7111019 6.395891 4.5480523 2.4223073 1.5064757 -1.3911645 4.2055507 2.6111255 1.5878171 1.857167 -0.57443964 -3.079987 -0.5501451 3.4362686 7.1685047 2.3936422 -1.1534632 -0.07525046 0.46457013 1.6039808 4.650978 1.6916732 -0.5697676 -3.640824 -2.1836023 0.113874376 3.1612177 -3.158121 -0.9033743 4.8524795 -2.9233472 -2.089461 0.6527289 -1.9656416 6.8754144 -5.364621 -4.06012 -6.7773046 2.447045 -0.24089444 3.5689206 0.7100609 2.5331788 -0.808668 0.77818185 -0.84208316 0.6910417 6.593422 0.20791583 -7.3186464 -2.7568386 -1.5397671 -1.2679329 -1.2491145 -0.27961096 4.2664433 -0.9894054 -0.4590832 -3.5014615 -3.0822122 -1.343323 4.361367 2.1859741 -4.173559 3.922269 2.3649607 3.750083 2.3369875 -8.059737 -2.0403907 1.8775219 -2.9298708 -4.933092 1.3898258 -1.1918812 1.4542242 -1.739505 5.4205065 1.6650743 4.5120206 -2.3928254 -0.6917639 1.1639069 1.7672982 1.489778 8.44308 7.308852 -1.4224163 -4.5359616 1.1521156 1.9659543 -1.0291741 -1.9745913 2.0964215 -0.00019170344 5.4111786 -4.6065335 -2.0030818 -1.4590255 5.850774 0.87348235 5.2875366 -5.1548834 9.165484 -3.2229426 1.0588166 -8.776556 -1.0546135 -1.8531021 5.457142 3.1709936	(S)-malyl alpha-D-glucosaminide is a D-glucosaminide having (S)-malyl as the anomeric substituent and alpha-configuration at the anomeric centre. It is a D-glucosaminide and a monosaccharide derivative. It derives from a (S)-malic acid.
3369	-1.9883559 5.853064 -4.3461804 -1.123484 1.341126 -5.7872705 -9.908562 1.8158367 -2.8600414 0.32613063 4.3112745 -5.3841047 -0.31760016 8.253393 0.7047649 -1.2268522 3.6471243 2.616346 -7.7006903 4.8840847 -5.191511 -0.29658312 -0.36287436 -5.090571 -0.14743814 -1.4156324 -2.1138918 5.2724223 -0.46232712 -4.2650437 -1.6483555 -0.45135662 3.8834786 3.841811 -0.4323393 4.489735 4.229223 0.03255788 -0.27712613 -2.0048614 -1.7410096 0.9718397 3.1000605 -4.6375446 -2.3964345 -3.1643891 7.3067617 -5.770497 0.8316214 -0.45061964 5.413622 0.15886006 4.022576 2.9188662 -4.8730316 0.8469231 -2.986215 -5.805649 -5.758317 -0.9789684 0.098546535 1.7342489 -1.7557048 1.7706828 -1.3970033 1.6747493 -0.253662 2.722605 -3.4366107 5.064342 0.77414036 2.329633 0.64407283 -1.6626575 -0.7598715 -3.3017082 -1.8390099 7.1924415 10.549105 7.836732 4.535642 -3.4220967 1.1027086 2.1929107 -1.5848271 -1.6353123 1.7740747 -1.9859039 10.09928 -4.3886595 -2.817183 -7.5724144 -0.016984878 -0.032757893 -0.8601217 4.006533 -2.1786008 -0.69439125 -6.34698 2.0338922 -2.2037652 -5.434189 -5.5063643 -1.535414 3.3615649 2.5734696 0.56290436 -2.2346547 -1.2610581 3.6168222 -1.8867928 -4.2507715 -3.1303883 -4.667262 6.2825723 -4.3840036 1.4966226 2.1359036 1.3712137 5.1592674 2.2163959 -3.9294972 -5.483048 -0.4234445 7.922111 -4.7489862 7.1376314 5.133511 0.90233594 2.7047563 5.19331 -1.4050899 -9.627083 2.9194164 9.791815 5.1500793 -0.21442005 -3.7416239 0.7874957 6.193456 -1.340379 0.2312113 0.74245477 3.3291085 7.7345614 -6.3569145 -4.869728 3.599029 -5.553766 0.7058029 8.637844 -6.6115627 -10.490939 1.6688405 -1.5980132 -3.0350544 4.5811596 0.20914322 -1.2888916 -6.8612647 0.6684344 -0.95934814 -7.9827194 -1.3127534 2.9968624 -4.6769223 11.785099 2.35406 -2.8488133 -3.5968091 -1.6618072 -3.1477032 9.3111 -1.773591 5.7064295 -4.929511 3.1065876 -0.65055716 -4.4038854 4.1572237 7.749937 0.63001627 -4.984246 -4.296195 5.5735655 -0.9396341 -8.383059 5.648589 -2.043912 0.17409156 9.951903 -2.0492835 -0.08041947 -3.1339643 -4.9827247 -3.0446312 3.2097726 -3.0794952 -1.464571 0.5771093 5.408639 -9.375243 1.1611038 1.0208054 1.0364245 4.1667743 0.14139485 -4.9216285 5.916232 1.1809294 -1.7755175 9.304096 4.3132396 4.7327585 7.372624 1.779102 -1.5475134 0.81569946 -5.4467645 -1.9406011 5.402962 -11.915755 -6.0729666 -4.5248556 -6.8162856 -0.37877113 7.042796 -6.3935666 3.5619419 -4.8440337 3.1582608 9.410841 5.161087 -2.6569414 -1.2058353 1.1758553 -1.922279 2.1165664 1.4704275 -0.098867625 -0.27300826 -8.933051 -6.981011 4.1368375 -1.8947407 -4.100933 7.3078704 2.4204135 -5.9612713 0.48798752 4.2278433 7.373058 5.9499645 -3.4076543 -5.610326 -1.4635433 5.1740775 -3.6648092 1.6610384 -8.320343 -0.9939225 -1.9428849 -6.99674 4.710897 -8.401393 -2.9900472 -1.9238532 0.827165 1.1313791 4.297204 3.5831847 -2.4175508 1.6360626 10.150621 11.423305 -4.858525 2.8507838 4.6584687 -3.104987 -2.966976 -9.33789 -6.175821 -4.8977523 7.371055 2.0593224 -1.9670745 2.1978185 -1.5729804 3.3998468 -0.7221216 1.1302776 2.308031 7.5349855 -4.44039 4.301441 -4.703951 2.6729531 3.1859555 0.7875707 4.048702	Fludiazepam is a 1,4-benzodiazepinone, an organochlorine compound and an organofluorine compound. It has a role as an anxiolytic drug. It derives from a monofluorobenzene and a diazepam.
4778	-0.8861759 2.405882 -1.2652367 -0.2643074 -1.1458106 -1.4813191 -1.5465046 1.1665062 -2.7660272 1.0892088 1.6287255 -0.8479639 1.2602146 1.060072 1.6656201 -1.6360922 0.30872008 -0.18529849 -2.8221805 1.9065548 -2.449068 0.29391584 -0.13030356 -1.7630728 -0.679101 -0.58953834 -1.359067 1.7671888 -0.030996874 -2.8277197 -2.0006077 -0.738655 1.1179559 0.9478745 -0.039239738 1.0644388 1.8111933 0.0047504813 1.2066264 0.09067842 -1.6967875 0.9343667 1.9572915 -1.2420967 -1.9798096 -0.85745555 3.5497777 -1.7966905 -1.4656117 -0.21172118 3.30296 0.078092955 0.75544286 0.6481946 -1.1650436 0.012582529 -1.4676625 -2.8973062 -2.2819188 0.47001174 -0.03482858 0.84697205 -0.15268025 0.96836567 -1.1066434 2.3115978 -0.8424298 -0.17114013 -0.5911266 0.86003625 -0.7394186 2.4213386 -0.7421596 0.31816614 -0.4364898 -0.20170045 -1.1915705 2.12366 0.90158165 2.5087261 0.9794165 -1.0659678 1.3010867 0.68467486 -1.6202593 -1.1926169 1.1347401 -2.2904265 2.6852574 -0.3648396 -0.022882808 -3.6310568 0.113847114 0.37816647 0.2529266 0.6329283 0.16430499 -0.9307926 -3.267128 -0.4614463 -1.2406015 -1.0108136 -1.1286256 -0.8445051 1.380215 0.06572856 0.7203781 -1.7764753 0.2729771 0.6278255 -0.20821597 -1.6796174 -1.582326 -0.88906753 1.0232979 -0.39535904 1.6855526 0.049601477 0.25146607 1.4844846 -1.2943122 -0.43985945 -2.076919 -0.34665227 2.2385614 -2.337121 0.55847955 2.0988505 1.0380031 -0.44900638 2.690689 -0.54075193 -2.910172 0.22809437 1.555548 0.94466925 -0.74934506 -2.8702493 -0.61709917 0.9736459 -0.118398294 1.3998353 0.20382005 1.799309 4.448788 -1.7919035 -1.0900617 0.66428083 -1.3463856 0.48820525 4.3079543 -3.0141335 -4.1652937 0.90140504 -1.0682509 0.37892592 0.6838008 -0.46223658 -0.49358878 -3.4435713 0.44121304 -0.45411772 -1.6481177 0.23620135 1.2968005 -1.8270425 4.4240623 1.6356618 -1.630338 -0.89448136 -0.74459064 -1.653255 2.1781592 0.28871506 2.4046812 -1.8786917 1.4955697 -0.9041326 -2.366058 -0.5344635 3.2090912 0.35909557 -1.9659595 -0.26751542 0.8272791 1.2919551 -3.7506812 1.5111895 -1.132828 -0.041436024 3.012548 -0.40922078 -0.031726666 -1.6155946 -1.2945083 -0.83736825 2.2187014 0.2815691 0.051453415 -0.15379673 0.66342217 -3.9168673 1.308318 1.3681064 0.57869387 0.18932302 0.45364207 -1.5397632 2.0537071 1.7777956 -0.08814049 3.4272668 1.0126146 0.67073375 2.9972289 0.24104571 -1.9186374 1.8920193 0.32550496 -0.094436914 2.0780642 -4.147521 -1.4276255 -1.4106399 -3.5193453 0.5873633 2.0439332 -1.1313614 0.21848969 -0.7620957 1.2809287 4.2179084 1.6707683 0.10143232 -0.66947764 -0.36713928 -2.2612486 0.7049244 0.9990777 -0.35359764 -0.1850512 -2.9772215 -1.9035527 0.655847 -1.7152867 -1.6589804 1.5688426 -0.5322913 -3.2730598 0.52009594 0.42465398 2.1319249 2.927711 -0.2215589 -0.9359472 0.73473924 1.0128255 -1.1954924 -0.20277599 -2.5109885 -1.1776509 0.073495865 -3.1149335 1.321925 -2.0786538 -1.693084 -1.426626 -0.2598978 0.8218106 1.7372494 0.062306385 -0.21861471 0.6641639 2.7515092 3.487419 -2.5903912 1.6645483 2.8167071 0.117515504 -1.1969631 -2.0056865 -3.3652992 -2.4044218 2.973084 1.8194987 -1.1278954 1.1966162 0.14497477 1.1517557 0.31148264 0.8629186 0.40984532 1.9560913 -1.1622106 1.6902535 -0.45358905 0.8297392 0.3832115 -0.36939022 0.8809516	Phenylarsine oxide is an arsine oxide derived from phenylarsine. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an apoptosis inducer and an antineoplastic agent.
323	-1.2362393 2.8318956 -1.1969072 -1.1935853 0.41598237 -4.2071147 -4.1690793 3.0117188 -2.0772367 1.6710324 3.2820575 -3.4818082 0.18998812 4.5720463 2.5918243 -2.1272602 1.6447228 0.7742042 -5.4306154 2.089455 -2.9185045 -1.3576946 0.30978897 -2.8267226 1.1415607 -1.031072 -1.6098301 3.734353 -1.3049945 -2.8437064 -1.1797564 -1.2189561 2.0656047 1.0421516 -0.1873278 2.5043528 1.8840294 1.0847068 0.13295919 0.18508053 -1.0061046 1.6482179 1.4116967 -2.930185 -0.7762549 -1.5082154 4.815116 -1.8323709 -0.60679054 1.915134 4.0489945 0.58683944 1.703809 1.6165605 -1.9846466 -0.6751078 -2.5293276 -4.0027 -2.709962 0.73631847 -0.8852778 -0.17347506 -0.6416893 0.10420138 -0.84515595 1.5692956 -0.47741663 0.72747946 -0.23409167 1.4266075 0.22875383 0.38303414 -0.10154948 1.287539 -1.095775 -1.2012827 -2.6351345 4.6955795 2.8034086 3.6016767 1.3844643 -2.2274346 1.8361099 -0.50592476 -1.202681 -0.77478576 1.0425336 -1.3305669 3.9083052 -1.4626416 -0.4360605 -4.4988017 -0.54265577 0.45671588 0.5958019 0.15619849 -0.5337729 0.15139583 -3.5019858 -0.19281602 -3.2683556 -2.4712453 -2.4700413 -1.406135 2.1027915 1.1940978 0.60729986 -2.925145 1.7642593 -0.34323043 -2.25348 -1.8945409 -1.9896959 -0.8520442 3.9375987 -1.9898312 1.6382655 -0.05828459 0.78361475 3.4721053 1.0449166 -0.05843422 -2.865997 -1.8434683 4.5009675 -3.5421927 1.5897125 3.5555348 -0.38680828 0.78893566 2.7572172 1.0895929 -3.4621155 1.0057973 3.861012 2.337862 -1.5654478 -3.2916236 -0.84086263 3.41787 -0.5748085 -0.743784 -0.059830293 3.5825436 6.396846 -2.1338837 0.07479459 0.84112966 -3.737594 -0.42176023 5.7023892 -3.3166788 -6.8806734 1.4306998 -1.8289869 -0.25403792 1.209867 -0.5764997 0.014885187 -4.7288985 0.19862555 -0.4937167 -1.8911759 -2.158667 4.379622 -1.1166385 5.7496867 2.416601 -2.0556312 -2.5536194 0.28205544 -0.10481185 3.490234 -0.6459979 1.9691291 -1.9270201 2.9811935 -1.0710099 -3.4095962 0.7551732 4.512813 -0.55117196 -3.9999273 -0.58906573 1.5961316 1.1127508 -4.250523 1.662473 -1.1385269 -0.40725914 4.312294 -1.9027187 -0.63599473 -0.92959625 -3.5280995 -1.6031315 2.4408228 0.23985158 -1.7262757 -0.69352704 0.010693193 -5.886666 0.5889383 2.3711112 0.3300581 0.6928524 0.41127232 -1.7483888 3.7553082 1.7078419 -0.9165089 3.6783032 0.90341115 1.0094348 2.3908863 1.3528569 -1.1871954 2.3120506 -1.5245917 -2.3658545 1.2067447 -5.371979 -4.0526514 -3.0950859 -3.7024393 0.49879068 4.450729 -1.1837736 1.3158848 -2.4308412 1.9987041 5.8991203 2.1729364 -0.88550746 -2.5602589 -0.93424404 -1.4988071 1.1451833 0.23518546 -1.503707 0.28913885 -3.6936216 -3.4283535 -0.17561552 -0.24883313 -1.3723091 2.3817453 0.06728881 -3.8831356 1.361423 1.0695928 3.6218705 2.8341174 -1.1782687 -2.7657342 0.2275542 2.2857096 -1.8031822 -0.109061204 -4.697778 -0.7010906 -1.4389582 -2.7505965 3.2641537 -3.7588177 -0.95209146 -2.3032415 0.10325268 0.29677543 3.4870737 2.2123137 -1.5689186 0.46480608 4.7258105 6.240006 -1.5823998 2.1706731 3.4385052 0.32860872 -0.4598019 -4.7654386 -4.277367 -2.6636667 4.889161 1.5743635 -1.2179759 2.2531357 -0.7278975 3.75823 0.6648166 0.68689287 0.8199376 3.8331666 -1.4531713 1.5116246 -1.8367593 0.7821525 -0.2175507 0.3601656 2.3451052	Coumarin is a chromenone having the keto group located at the 2-position. It has a role as a fluorescent dye, a plant metabolite and a human metabolite.
49791955	1.7973804 5.822796 2.9496374 -2.4561882 1.7425437 -4.7430367 -0.5704705 3.3226182 0.997373 2.5223975 4.882547 -2.4620755 -1.5203309 0.17248729 0.07624617 -1.8539948 -0.87794745 0.86207163 -5.9637294 2.3886838 -5.129318 -3.819278 -3.924398 -3.4839895 -3.5195758 1.779181 0.17317355 3.1612175 -2.4543638 -2.932968 -0.08846764 -2.8888755 -2.1104589 2.5486329 5.1626964 2.321125 -0.17604451 5.6123576 -1.2236549 -0.33104497 -2.6384702 -2.2988913 -1.7729716 -2.9724364 -3.753128 1.284489 2.053297 1.4419575 -1.125859 2.7628078 5.7574024 -0.2883233 3.6623726 1.1947697 3.5874593 -3.168199 0.96435946 0.15892646 -3.1583512 -2.8482933 1.242048 -3.7056272 3.540081 3.9740942 0.58302534 0.21705458 2.2025194 -2.2799485 2.4803522 0.4220957 -0.043938443 2.7700732 -3.0742745 1.3643613 -1.6082054 1.3219088 -3.8607583 2.8896875 0.5886281 2.3652232 -2.6015573 -2.2420514 0.0406754 0.1414833 -0.1303951 -1.2498548 5.338932 4.217264 5.915163 0.17005187 -0.52544594 0.8846926 0.82496345 -1.2093823 -2.797464 1.1157593 2.875872 -0.52339697 1.9984024 0.8058071 3.7961457 3.0685387 -2.9982772 -2.168791 -2.0089989 -1.3096082 0.60213387 -0.5966915 1.9221052 3.7256575 -3.6265962 -2.271862 -3.0250998 0.66574144 5.1382346 0.7091752 -2.3852317 -0.9484749 2.7846558 1.6239479 5.4382524 1.0195979 -7.4577413 -0.2690541 1.8249642 -6.196758 5.8185225 5.256755 -0.30912054 3.7962224 3.3612177 0.15282309 -3.2700913 3.4030771 4.789422 0.14638717 2.488297 0.68368524 7.7150774 1.5302602 -1.968474 -0.8134316 -0.028411359 3.346534 6.98664 -5.3651776 1.092689 7.690301 -4.5317717 1.8965993 3.3339205 2.4683497 -5.4448166 -1.0493033 -0.36120787 2.5823145 4.947293 6.2488174 6.1248937 -1.0484861 -4.1243415 0.3321288 -4.1779623 -2.2473423 4.0223837 -2.4718907 5.5508485 1.1800985 -5.233427 3.607718 3.7377234 5.1533093 1.6392876 -2.9226403 -1.5647986 -1.755085 7.61015 3.5969856 0.07960558 -4.7880383 -0.7406251 0.9966383 -2.6803486 -0.3705802 1.648932 0.4451808 1.4289175 0.37806818 2.5274744 1.6605076 2.3354506 6.7911434 -1.0409496 0.349906 -2.533328 1.2471449 0.8833622 1.0280728 -0.763535 0.51760536 -4.5407696 -1.1796563 3.0219934 4.3458285 2.3738415 -0.09995495 -0.9750862 0.07344567 1.0126057 3.8061643 -0.61183506 -1.546794 -1.1177276 -1.7313126 -3.3126552 1.0018625 -1.6610643 1.5489948 5.979261 -1.1968477 -1.3479477 0.7774469 -0.5726985 2.7733808 -5.245829 -2.8304963 -2.42055 0.7166512 -1.247449 1.4807734 -0.23880553 3.127687 -1.2464815 -1.3629342 1.5954287 -1.533836 5.3803573 -0.43004802 -2.4392488 -0.118825704 2.489013 0.36227027 1.5117496 -3.6722693 5.6570187 -0.0026226789 -2.0654273 -0.060078792 -0.3217711 2.552832 2.2186797 1.2672293 1.7784863 0.3537294 0.8116754 -0.7148389 0.8691522 -6.478891 -0.7707705 0.28201124 1.5155555 -1.429527 1.7556062 -2.1621344 4.505719 -1.1617148 0.81627464 -0.31047812 3.2067823 -2.3187299 -0.47518775 2.1379926 1.2215184 -3.1295776 6.3564177 5.0716195 -0.036407024 -6.0850806 0.9813864 1.2755015 2.2235975 -2.469921 -3.7948856 -1.0911653 5.622164 -2.6514974 0.120946795 -0.849797 2.8513837 -0.20376539 3.400938 -0.23627798 3.665103 -3.4946125 2.4178798 -4.277628 -3.567214 0.87317055 2.5509205 3.0330217	Sn-glycero-3-phosphoethanolamine zwitterion is zwitterionic form of sn-glycero-3-phosphoethanolamine arising from transfer of a proton from the phospho to the amino group; major species at pH 7.3. It is an enantiomer of a 2-ammonioethyl (2R)-2,3-dihydroxypropyl phosphate zwitterion. It is a tautomer of a sn-glycero-3-phosphoethanolamine.
20198297	-0.6553802 3.3655956 -1.5771766 -2.1488914 0.8147436 -5.5119853 -3.4163277 2.8185217 -1.8609843 1.6522821 1.5799983 -4.265363 0.27254775 0.9511275 1.2205698 -1.7185607 2.070648 0.2691646 -6.198711 2.4327843 -1.9680238 -2.87064 -0.35812348 -4.8242593 0.89953655 0.01923737 -0.15969807 3.6481118 -1.3728664 -4.5208807 -1.5970778 -2.0198488 1.8787973 2.764935 0.2801071 3.997799 0.6647409 3.4876637 0.861372 2.703713 -3.2147627 1.8749018 1.043055 -1.5965443 -3.8712268 0.037803754 2.6049356 -0.9106146 -1.2865739 2.2039557 3.8467271 0.9416721 1.5272696 2.684864 -1.1324949 -1.023913 -1.0742875 -3.2650688 -1.7775204 -1.263185 0.2497366 -1.3239434 0.47135708 1.1391649 -2.4948223 1.7516036 0.46978655 1.7304575 -0.6414464 2.4751565 1.7304682 2.121036 -2.6912773 0.23337924 -1.2002429 -1.1220142 -3.3348274 2.4453828 3.330426 4.720549 0.3562092 -3.4207034 -0.27588326 2.164703 -0.07197538 -1.6863824 -0.7962404 0.12499559 2.972038 -0.8482702 -1.1012714 -2.308271 0.58272445 2.142109 -0.113092914 0.5834563 0.7316148 -1.9327381 -3.9512146 -0.89707005 -0.7937416 -1.3949318 -3.290488 -1.7824318 0.56448597 -0.21246317 -0.2189916 -2.3540235 1.2597197 1.0316453 -1.0786502 -2.13554 -3.9156806 -1.0057708 3.5112317 -1.0340711 3.0801308 2.1254287 0.22745222 3.7771986 1.1888056 -1.4956902 -3.266136 -1.3019272 2.93515 -3.131401 3.9123163 3.7338119 -0.23214245 0.71487945 4.0386944 0.19388327 -4.184692 2.731922 3.6360912 1.3900903 -1.9136194 -1.8500774 3.4940307 2.8000855 -0.35424054 -1.0091438 -0.8613688 2.4928846 6.2461796 -4.6008396 -1.4973761 2.149081 -3.037043 1.1173421 4.8697543 -2.6486282 -6.125537 0.36606717 -1.1359202 0.8534238 3.7854998 0.69888365 2.3432522 -3.955963 -2.9193645 -0.73623306 -1.7384742 -2.0871978 2.493057 -3.0575037 7.0008163 3.1876812 -2.869183 -1.4254124 -0.5039307 -0.36714306 4.9568005 0.40028617 2.122259 -0.81583697 4.255417 1.380568 -2.776045 -1.7677554 5.0709767 -1.9341431 -3.905522 -1.2409136 3.4300928 1.4099513 -4.8796206 1.0366572 0.0028143078 1.2023267 5.261179 0.2553043 0.35808837 -1.4559985 -4.0553813 -0.51351506 2.7631247 1.1870463 0.09418371 -1.4719154 -3.0828795 -4.548047 0.39673296 2.391615 -0.24679425 -0.40331846 2.3268957 -1.2830677 4.064531 2.3479688 -0.6473638 4.0298524 1.1538829 0.45053482 3.9823303 0.56541646 -3.0057693 0.12650275 1.1380714 -2.0449057 0.64663404 -1.8307074 -4.784339 0.7746832 -5.8861985 0.79502755 1.6651695 0.26081777 -0.60593945 -1.3317467 2.0969167 5.350085 -1.5914209 -1.0891936 -0.9563967 1.0593289 1.1800488 -0.7089326 -0.50449836 -0.8288579 0.32808456 -1.6027718 -2.3708477 1.527332 -0.3854268 -3.6537907 1.8621212 0.01639079 -2.7581813 1.0688373 3.353459 2.9080904 0.2747958 -0.60875654 -2.1550083 0.403441 2.9363108 -3.0631158 0.63841105 -4.3148217 0.17304108 -3.650718 -1.9766821 0.84742033 -2.0126286 -0.4980348 0.17844054 1.0140312 0.757287 1.2883368 0.5800575 0.4018583 2.9398954 5.0633545 4.389014 -1.7009937 0.54141116 0.8126193 -1.4303048 -0.63619614 -3.6022792 -2.6577451 -0.28154996 1.7960027 1.4216378 -1.9075994 3.429441 -0.42024645 1.9038649 -2.1581 4.015389 -0.64755195 2.7321682 -1.8373371 0.5731416 -3.535827 1.9215702 0.07756009 0.9799279 3.3786297	2-aminobenzoylacetic acid is a 3-oxo monocarboxylic acid that is benzoylacetic acid substituted at position 2 on the benzene ring by an amino group. It has a role as a bacterial metabolite. It is a 3-oxo monocarboxylic acid and a substituted aniline. It derives from a 3-phenylpropionic acid. It is a conjugate acid of a 2-aminobenzoylacetate.
49852387	1.0094764 3.5269675 -2.3479674 1.0453568 -1.6320155 -4.9332733 -3.4331632 0.109179854 -0.06491856 3.2886186 -0.652419 -1.3312923 -0.41960722 1.3096194 0.67321706 0.1741763 1.7792861 0.73185825 -3.3930414 3.2800655 -2.4766908 -4.159654 -2.2013907 -2.149513 -0.78814876 1.2001467 -0.38625804 2.1201878 -0.87724054 -1.6873865 -0.6302127 -0.58139503 1.6061835 4.147391 3.4415324 1.1555105 -1.3738577 1.6561605 -0.6324064 1.6575762 -2.4797444 2.068679 3.8600345 0.09859967 -1.1628946 -0.9247697 0.45439 -0.57669383 -1.9711795 1.4773084 3.6709185 -1.07393 2.2926855 0.4881943 0.6385617 1.8406627 -0.48736966 -0.48552352 -1.5597174 -1.4336542 1.786619 -1.8504794 -1.0317328 2.9955792 -2.7366827 -0.09878214 0.5905852 4.2770004 -0.98957187 -0.075621545 0.82547325 3.9912333 -3.1234446 -2.1357946 0.6003608 -3.01504 -1.3115435 2.5660083 1.4189184 2.645549 -1.261204 -2.8030753 0.68310004 2.525847 1.9873054 -2.978137 0.3539679 -0.6559003 2.7687178 -2.1691842 0.37067562 0.007493697 -0.5877632 2.311629 -2.5004354 0.68244666 -0.73002374 -0.6068406 -2.6679692 -2.2370687 1.2922392 -2.3759632 -3.6520872 -0.36097443 4.059756 -0.8045744 -0.49429032 -1.8141711 -1.8209381 1.3327698 -0.9967451 -1.6153938 -1.0679665 -0.39450014 3.6621256 -2.254821 1.377156 1.0708679 2.5996196 1.733421 1.1029022 -1.2556064 -3.1461148 -1.0079142 2.676431 -3.3856034 6.0003057 1.7931415 -2.0625474 1.8603543 3.094976 2.4344873 -3.2358272 1.8804234 6.2757287 1.1713197 1.9805524 1.846773 2.83783 3.2951956 1.1216134 -1.2221639 -0.07429309 1.9757079 3.9136252 -1.2840917 -1.8373729 3.3271646 -1.8210659 1.0568886 2.142935 -1.2783207 -3.0973635 -0.5940925 -0.67798007 0.45102105 5.130177 0.8777179 1.7276194 -2.3417366 -3.390094 -0.12547682 -2.354718 -0.35493073 0.43551162 -3.082887 6.161169 1.8807706 -3.583132 -1.8609673 -0.63184637 1.3299084 2.8031933 -0.32047987 0.60944104 -0.5601641 1.302993 2.19867 -0.14516985 1.3218982 0.04516919 0.26175225 -3.9819217 -1.5315268 2.4572673 -1.6546776 -2.2656183 -0.32380635 1.2454226 0.07981946 3.6584747 1.455991 1.3715951 0.48782286 -2.1778626 1.1763514 2.9725153 0.25211903 0.054083873 0.6812389 -0.46040356 -3.409333 1.5359555 3.2013514 0.9049031 1.3075193 2.3198974 -1.2516929 1.4757859 2.2976637 1.2913512 1.8579427 0.93681777 0.015675515 1.9561017 0.8794279 -1.6376467 -1.5157164 -0.09279508 -3.083442 0.9422737 -2.7406542 -1.1869301 1.2708696 -2.2303548 -3.0978272 -2.244119 -0.7676845 -1.3738093 -0.6355975 0.765837 2.1632657 0.72707206 -0.7679033 0.22764662 1.3315731 1.8851053 -0.78737 -1.0760812 -2.0814886 -1.6623976 -2.3787224 -2.7511182 1.3171904 -1.50236 -2.912282 0.11737928 0.12772638 -2.409376 -2.745025 3.4389746 1.15859 -1.703734 1.9878864 1.855252 2.1857615 3.541171 -3.6895347 0.4482404 -0.58611465 -2.9748375 -1.7128348 -2.7700026 -0.30845433 -2.1102207 -2.087706 2.410236 0.050471663 1.291847 0.7532009 0.07874714 1.5861897 -0.180257 0.95738 2.0860639 -0.40777048 0.6850985 -0.782867 -1.1147335 -0.2625291 -1.7715194 -0.93017834 1.0447525 0.8233001 1.038247 -3.0566647 -1.3626792 1.0080096 0.7750687 0.42676485 1.0946739 -2.8463545 4.057406 -0.17595324 -0.6092931 -4.5528164 2.2637055 -2.08116 0.08237404 2.1484928	(1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have R-configuration. It is an enantiomer of a (1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1R,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.
90658268	10.468442 25.367191 -0.60769856 -8.10953 0.59810543 -30.62898 -8.429056 13.036535 7.3225145 22.221272 21.802708 -20.396261 -0.34695292 21.17486 9.085048 -6.970126 17.280962 -3.8942251 -40.78803 20.244587 -26.00717 -24.49802 -28.824533 -16.357983 -25.366096 7.4206514 4.8309555 34.69342 -7.6965504 -19.437538 -0.04302457 3.500785 2.3740401 20.93561 29.479206 8.1802 2.7058127 19.915642 -4.03947 2.6816173 -15.1348 3.7381556 5.2917805 -9.457379 -19.094831 -3.8927016 10.9318905 -2.7163134 -4.6139517 14.150037 24.984966 -5.3541245 16.211966 10.041418 20.350262 1.4104226 2.9990878 4.2366915 -9.364978 -13.595224 10.12785 -17.475628 7.418729 24.234842 -10.151404 -0.65843827 9.042607 6.1084123 8.552849 0.8837981 -2.6715071 10.497531 -26.829786 7.586594 4.119599 -2.8995252 -20.92567 18.082642 10.398104 10.278609 -11.132782 -10.411119 -2.1390827 16.879278 4.657408 -10.448104 16.540144 1.3326468 29.169327 -15.580647 -0.673713 -4.4617877 4.514149 6.523671 -9.757513 5.734986 13.258316 -2.2985482 1.3637446 0.5526391 9.900077 -1.5976748 -21.019749 -2.0682735 4.7493696 0.9079745 -6.441662 -8.589787 0.5813978 29.24045 -26.37892 -2.5919898 -8.198113 -2.8870504 18.687654 -8.513324 -4.786429 0.9190231 18.175453 21.258476 19.062885 1.854212 -26.186726 -2.6117582 17.711784 -31.14671 38.017227 19.425549 -8.8905525 29.399426 17.34723 3.5653088 -27.325634 19.915546 33.73765 2.722972 12.740137 5.534063 35.415874 24.236593 -8.229429 -4.2137365 4.9111876 22.350208 25.164312 -28.136919 -12.424536 28.635292 -27.983572 3.5942476 9.964305 -3.9069939 -30.71608 7.2537656 -1.2260972 1.7876552 24.390076 23.994461 28.273197 -15.3571005 -19.132812 4.160474 -28.898783 -14.655609 -3.8559842 -14.277112 35.892437 12.382355 -19.992344 -5.742852 4.37487 14.42744 13.352924 -3.6939464 -1.6724114 -11.085554 22.927896 18.30779 -3.9113889 -0.5648699 -0.4320594 4.707459 -14.111585 -2.9994302 20.837692 2.5236335 -4.444978 -3.0412366 5.044658 0.98898834 22.656675 17.48362 11.190617 -12.836156 -2.825817 9.386202 11.283711 -4.3376575 -0.84317166 0.9534545 -3.8201845 -10.374233 18.709337 22.52749 6.840885 10.385995 6.392729 -5.509848 14.059247 18.379604 3.6297207 3.7299488 -4.655897 -1.90052 4.4222646 14.38673 -3.539907 4.4276195 10.632889 0.590372 2.1844187 -14.598843 -12.585839 8.831259 -15.036102 -15.793277 -7.7694335 2.935557 1.594875 2.8619704 -0.8420517 11.275892 -1.869727 -7.59007 2.747033 5.574558 19.633415 -4.673033 -3.203084 -14.764438 -0.68371284 -0.56256664 -5.8226743 -3.1216786 3.943315 -3.2873003 0.9535427 -3.8359847 -6.226113 -5.6458473 17.09072 9.087521 3.9770143 3.8760207 -4.1754994 15.20366 9.359399 -22.438778 -2.413835 0.6320416 -10.783646 -7.6356835 -10.491311 -0.6675608 -0.80374646 -6.671465 11.119467 2.226237 12.766288 -7.387649 -2.3218176 4.0154333 8.203285 5.110162 29.197834 2.3860676 -4.2102513 -13.567457 -1.8951168 -5.6202016 -9.390905 -8.311464 -7.795735 2.3981516 12.861705 -18.262444 -11.863551 -7.2376814 18.022688 -1.1875695 15.742049 -5.0801272 25.41618 -5.737781 -2.216366 -26.598686 -0.50524235 6.1682043 6.9149995 10.847132	3-oxocholesta-4,24-dien-26-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholesta-4,24-dien-26-oic acid. It is a conjugate acid of a 3-oxocholesta-4,24-dien-26-oyl-CoA(4-).
439986	-1.8094947 2.5243742 -2.8593996 -2.9713972 1.026625 -4.56145 -3.8065078 1.2089975 -1.0056696 -1.5548663 5.0374417 -6.0711846 -0.55040556 2.83908 1.0480012 0.68496954 1.317549 -0.56645226 -9.632974 3.9996266 -5.0840654 -4.995751 0.4695425 -4.0758333 0.5314506 1.2090997 -0.6546985 3.8420918 -0.983464 -3.112209 -1.2782598 -2.8290749 5.1889367 4.3368726 -0.056103565 4.505763 0.43014857 1.7777045 1.6823025 1.380926 -2.9775128 -1.4773899 -0.33254302 -4.880354 -1.9877687 -1.0346206 3.5751233 -3.327734 -0.92122304 4.187647 2.83964 1.4272761 3.1417854 3.1342373 2.010401 3.2266088 -3.352732 -1.1109545 -2.8527014 -1.8498459 -1.4362199 -1.4027445 2.1401553 4.256155 -2.4581192 1.8154912 2.4786084 3.4679751 -1.4090754 3.3984432 2.3493202 3.4700074 -1.3849331 -1.3300185 -2.5503433 -1.3383298 -0.8559555 3.6898263 4.989298 5.5965405 -0.5840035 -2.9625952 -0.5396148 0.19469464 1.1587912 -1.3736215 -0.79650956 1.7542436 5.5187907 -0.2904516 -0.555667 -2.67345 -0.7459089 2.035638 0.002718933 2.454073 -0.9502234 1.495057 -5.328181 0.6837606 3.5021267 -1.5008848 -5.1888237 -2.6695683 1.6822525 -0.59043694 -0.29667473 0.06542475 0.20560274 -0.16518998 -1.6969132 -3.7570643 -2.656286 -1.3831856 1.685524 -2.082395 2.491585 1.4965514 0.38929805 3.6345067 1.8565714 -2.6240978 -4.8513193 -1.290159 2.933754 -2.105142 3.7208333 3.6464367 -1.1897074 -0.7058999 3.4166877 -0.1737365 -5.5806193 3.5259275 6.1944904 2.3372118 -1.1118737 -1.5339322 5.5441685 1.4850941 -0.55242974 -0.5584026 0.053302355 1.6884166 6.04043 -7.7567983 -2.8556223 2.8949816 -4.926174 0.56761897 4.483319 -1.861805 -6.7685075 0.8359965 0.0471417 1.8771591 6.5808473 1.2133273 -1.3555363 -3.1223297 -1.7118188 -0.15456662 -2.5231583 -3.0529056 2.4390204 -5.146583 9.784312 2.8384168 -2.0713367 -1.796413 -2.2596343 1.4449837 5.007751 -2.2734144 1.0456239 -2.4522097 5.663637 -0.78473127 -4.2828383 -2.1819665 3.423802 -0.71021986 -5.331221 -2.0502615 5.542625 1.6405638 -4.4151926 1.8468707 0.71005046 0.9029579 6.2006164 2.2338567 1.0049496 -2.4235914 -3.8797565 -0.25093514 1.4065865 -1.5224928 -0.63440025 -2.9508307 -0.12962079 -5.09932 2.393462 0.7363173 -0.08237677 -0.38610476 -0.3965342 -0.8005295 3.3338547 0.46027198 -2.3395483 4.6148005 1.6726228 0.47703686 3.2327452 0.22939427 -3.4373362 0.3638296 -0.18409702 -0.5213411 1.6529347 -4.089741 -3.907204 0.8867221 -4.405251 -0.25941384 1.3490634 -4.5973086 -0.66940546 -1.214148 3.1684923 6.1144648 0.16370931 -1.041001 -1.1440508 1.4263926 1.3001742 0.30240682 -0.9675597 1.6323744 0.14241064 -3.981146 -0.7186735 2.366776 -0.5549331 -2.2146695 2.164582 0.0034911148 -3.4863896 0.014048442 1.8117104 3.865268 0.6967228 -0.0709268 -4.020431 -1.391045 4.047886 -2.6808095 1.9696815 -2.4244685 0.30011308 -2.649633 -1.4627484 2.5571187 -3.239141 -0.5583164 1.4047747 0.80026495 2.2379725 1.250804 0.81599367 -2.1837883 1.1830095 6.159811 7.326791 -3.5659156 1.1252468 3.4138188 -2.1778915 -0.9017979 -6.8960624 -3.9916954 -2.4880736 3.6390586 4.289552 -1.2709605 2.7002242 -0.10695199 3.204513 -1.4947286 3.711692 0.76142615 2.609995 -3.8801003 1.9143196 -2.0534694 1.802494 2.10998 0.9604752 1.6922143	3,5-dichloro-L-tyrosine is a chloroamino acid that is L-tyrosine carrying chloro- substituents at positions C-3 and C-5 of the benzyl group. It is a dihalogenated L-tyrosine, a dichlorobenzene, a non-proteinogenic L-alpha-amino acid and a chloroamino acid.
10889	4.406994 4.6961436 2.5395124 -10.189506 3.892939 -4.993591 -3.955688 8.898247 -8.360473 4.725938 7.389203 -12.176775 1.9706511 -5.956317 -3.519463 -6.3059287 -2.8047633 8.974146 -11.879925 -2.6669006 -7.348751 -4.2070613 1.6234553 -19.40604 -2.8299413 11.36843 0.027906556 11.635799 -9.093447 -6.9366646 1.9855778 -7.237797 -1.284954 7.8715343 8.909726 7.6973486 -8.378618 21.633213 -3.5662682 10.938629 -3.790318 -13.641033 -0.5070825 -3.356186 -14.210034 -1.2891566 -4.543202 4.98891 -0.3221084 9.66308 10.171616 5.320477 7.9969163 8.128002 6.2272677 -11.427643 2.7834628 -3.3557909 1.4344692 -3.8090208 -3.7470112 -16.096352 0.74997663 18.569231 10.738149 0.9571233 -2.4798784 -2.7988272 4.9546447 -2.3176818 -1.2873231 -4.604868 -6.2166634 9.659511 -2.8591042 0.6822381 -0.60435075 8.812525 1.2188568 1.1297798 -10.225965 -2.501468 0.7708756 10.063206 3.1172922 0.007476475 5.168293 4.5830936 18.114794 -9.147644 4.5656195 11.086999 8.384845 -1.9787319 1.6400793 -2.531652 2.7941031 -1.0698472 9.543017 12.267915 7.854493 7.395175 -6.61521 -0.12621796 -14.40183 8.881654 4.0517144 1.8773037 5.232118 14.378454 -6.5140586 10.1288595 -11.529888 -2.0990784 1.8386704 -1.0451367 -1.2736944 5.607263 8.856525 13.878238 17.048752 5.8913383 -10.784786 -1.3294336 5.0439367 -21.5355 9.680834 14.330666 3.770531 9.235807 17.527166 -11.756346 -5.2355604 6.747609 9.516052 -2.789657 7.807434 5.5177507 18.712585 -1.114471 -10.916115 2.6831331 -0.4195533 6.436862 15.775784 -21.896313 -8.161474 16.127846 -11.696083 2.7890487 5.1323647 0.27245545 -8.378016 4.1608953 -9.370015 6.1718807 8.922425 15.563302 21.607649 -0.48937124 -14.511998 2.820142 -9.446132 -10.996795 11.800702 2.5226772 8.132033 14.773804 -7.040087 11.446548 7.2906065 13.388615 -2.9414809 1.7246747 -3.8829484 -1.2882258 19.763742 7.322127 -19.416935 -19.89446 1.8590497 2.443865 -6.586509 1.8252153 10.764008 7.056989 -3.0647871 1.3604887 7.644823 13.740978 2.673966 18.745035 -5.077794 0.022449926 -1.1178889 1.1588255 0.7107985 11.148454 8.238197 3.1602993 -11.245594 -1.98446 4.701745 5.546891 2.1282487 -12.471568 1.1360326 1.0862291 -1.000506 1.5716808 -7.780307 -2.1963494 9.036466 -14.769257 0.5944718 -1.4206593 -11.289118 -2.8281972 12.56561 -4.9723682 -5.3223524 8.777899 -8.500765 6.7300677 -27.34846 3.6202843 -7.16653 -0.22194925 -10.033537 10.95695 -0.30728912 2.739785 -8.63967 -7.301082 0.4537213 2.0266333 17.39886 1.0282681 -6.0495095 2.7150865 -1.2692586 -5.0408335 5.866134 -3.4441617 4.3134995 5.367449 5.5573087 -3.8810863 -5.92706 10.90642 8.175385 -2.431214 -1.9859496 2.2747831 2.022789 -4.423075 8.1181555 -11.46793 -10.577394 -7.2260447 2.2902355 -8.287952 -1.1658412 -7.6236486 9.455542 -0.6868783 -0.40138185 -11.19283 10.651751 -4.0809054 -8.4464245 -6.9134555 2.998275 3.867621 -0.0433691 16.072891 -7.1370616 -7.216784 11.542929 -6.5560894 -7.9855514 -2.7167854 -5.208655 -4.530696 12.440928 6.6466346 3.5074358 -1.7039423 9.112528 8.789346 12.27525 4.616807 8.609716 0.7822542 6.3980336 -10.907014 9.335511 -1.2638059 6.1008244 8.304235	Palmityl palmitate is a palmitate ester resulting from the formal condensation of palmitic acid with palmityl alcohol. It is used as a thickener and emollient in cosmetics. It has a role as a metabolite. It derives from a hexadecan-1-ol.
439653	-3.739715 1.8523455 -1.3909758 -1.3989259 -0.051575508 -6.9915776 -6.127947 -0.47539264 -1.1250054 1.7896781 7.968714 -9.621142 0.839365 14.5854435 6.52606 1.1650187 5.820843 1.6589097 -9.26806 6.6224813 -3.839428 -1.7519271 -0.5453204 -7.344918 0.31184268 0.5427977 -1.8159031 11.990544 -2.9334905 -1.3392696 2.4267938 -2.6446562 4.447009 4.669106 0.9084121 2.4441066 1.2870502 1.6023681 -0.51682687 -2.0384789 -2.234723 1.8700376 0.30375338 -6.799988 2.636249 -6.751879 7.7621565 -5.6796227 3.8817964 5.6329083 4.850256 -3.237875 3.0818098 2.9449167 -1.9758781 2.2214186 -5.4566274 -1.8610709 -3.9103084 -2.0937355 -4.2919235 -1.9305556 -4.5190263 5.2534966 1.3158729 -4.515458 0.17568104 0.8550945 0.07816419 3.8147926 1.4238563 0.3298636 -0.6392883 0.64986926 -0.762004 -3.986861 -7.077214 11.334853 8.459313 7.522952 0.8862677 -4.427563 -1.1826661 1.6499585 2.0067923 -2.7516031 -0.7499993 -5.1692395 12.96605 -5.0853167 -1.7119851 -5.2026577 0.08045961 -0.6773583 1.7596997 3.97959 0.19628227 1.7064743 -3.3354912 -0.17972259 0.5675192 -8.466895 -8.070144 -2.026421 4.6787786 3.2788076 0.09822188 -7.6271534 1.1659609 3.4172266 -3.5408106 -3.0379922 -4.3811846 -2.0690272 9.654646 -4.675736 2.300886 0.15398134 3.1014638 5.093034 3.4229312 0.8531711 -4.436302 0.8207418 9.338179 -10.022091 7.3749413 6.1411347 -3.9822311 3.9473526 2.8712835 0.6235257 -10.276366 1.6544396 9.829458 6.205062 -0.1507505 -1.0133543 4.550458 7.0191245 -5.9664774 -0.98576164 -1.1076044 3.2889538 8.230053 -6.6135545 -3.2654006 1.1884819 -6.1242676 3.7310662 6.5288267 -3.6383152 -13.815523 2.5114734 -3.3502684 3.208408 6.356058 1.184619 2.5206623 -6.9913707 -5.4308863 0.22754973 -5.4285645 -3.0151255 6.163794 -4.456831 10.002247 5.7310257 -2.7593277 -4.3788915 0.4766882 2.4451408 6.146043 -1.6032904 1.9976019 -2.9493823 2.196336 4.8069816 -6.821233 2.4484994 5.493695 -0.8086813 -6.658415 -3.9520931 6.4740787 -4.768205 -4.9323463 4.166343 -1.2593856 3.5553396 4.480437 -2.681278 2.6839886 -1.0578724 -5.3210244 1.0404723 2.3231483 -2.987135 0.8264799 0.50484264 5.2295094 -5.9583282 3.878844 1.9395776 0.9044878 0.88093054 -1.1161746 -1.7395694 2.3881516 3.4605043 -1.7420325 4.1790853 0.63746613 -0.97345567 4.378391 1.404878 -0.65103924 3.0585477 -1.7080905 -2.1034706 6.782722 -9.724439 -5.5396376 -1.4386919 -6.886286 -3.1315033 5.7318697 -2.8102171 -0.71369255 -4.532483 3.8185077 7.6778374 1.5047367 -2.861633 -1.6825066 1.5185875 -1.5457219 1.4266349 -0.8428738 -1.3313334 -0.16539909 -6.1767497 -4.1404467 0.37130374 0.046823386 -2.041963 2.9824948 0.2214753 -2.6334982 1.0277638 1.8051529 7.377738 5.4104347 0.34990144 -4.662164 -0.12416759 2.1215084 -6.8214793 1.2023323 -5.149393 -2.392802 -4.828182 -6.3593774 2.5973043 -8.626218 -1.0237395 -2.229993 1.527731 1.4956343 5.514903 2.2303271 -5.770631 -0.529364 10.860354 9.868836 -5.4794 3.3674884 5.141341 -0.6189802 -2.6222668 -12.039705 -6.168555 -9.187879 5.9920893 7.114848 -5.8000417 3.7198057 -0.3365417 6.926158 0.09416777 0.23378433 -0.078826874 9.743455 -2.6931512 1.8072389 -5.1437073 0.9016779 -2.857543 1.9047831 5.951344	(S)-reticuline is the (S)-enantiomer of reticuline. It has a role as an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor. It is a conjugate base of a (S)-reticulinium(1+). It is an enantiomer of a (R)-reticuline.
44140557	-1.1859629 13.210427 -5.9737635 -6.086183 12.735227 -15.3856945 -19.072313 11.673673 -10.5071335 9.5271635 14.895406 -19.538322 0.9086269 19.72049 11.686792 -10.376387 6.847545 0.6552977 -25.8264 7.7874146 -12.456082 -7.413403 -4.2690387 -14.579707 3.7428882 7.5612297 -3.4391427 14.492825 -7.6098175 -14.067321 -4.783398 -5.2761 9.347028 9.982418 1.1294801 11.361007 0.26295134 12.45758 1.5007187 1.2251427 -6.8410063 0.51705396 2.879319 -8.222273 -8.364285 1.5563121 17.479069 -8.000396 -1.73251 5.0524545 10.193052 -0.12442981 8.557225 8.693381 -6.019912 -5.1287417 -6.973782 -11.465622 -10.322396 -6.93971 1.649825 0.28801388 1.1489203 -0.21022125 -4.109684 3.1406822 -3.020016 5.259223 -10.178646 6.522941 4.4359655 0.39341235 -5.931654 -0.7962739 -4.0945935 -2.889984 -7.4292746 15.361587 17.758833 19.39656 4.4605994 -11.853719 -2.4527023 4.309748 -4.6667876 1.136699 -0.12975103 -1.9256915 17.565582 -5.010944 -5.2422123 -14.141072 1.0214548 0.19930266 3.1524236 2.9080184 1.2293094 -2.2275255 -15.147815 6.0011683 -6.5161357 -5.7820287 -11.070421 0.52228403 3.3127716 2.1358192 7.4909105 -8.65542 10.619144 4.4793277 -13.369902 -4.512166 -13.318575 -7.115862 21.112188 -5.187316 10.1888895 -0.2703448 1.1332846 22.564226 12.424587 -7.245189 -16.597486 0.21650463 17.415346 -17.574469 13.646319 12.430026 0.15294224 9.198712 15.643473 -1.1213622 -12.92001 2.9487987 18.88273 4.757507 -7.224753 -11.45757 6.7438774 13.355744 -5.7389545 -0.76743585 4.9014378 9.997294 22.5182 -12.602511 -6.9948483 9.418672 -17.759651 3.5965426 25.231451 -10.677049 -25.00934 2.7640204 -11.112572 2.8168652 12.258734 2.7727282 6.6840477 -18.738535 0.886444 -3.256626 -11.938024 -10.593414 20.660181 -7.4558578 20.973211 11.515834 -4.9984064 -5.5855794 -1.6089184 -2.7909913 13.970678 -2.620754 10.180017 -4.489417 13.809486 -1.3254917 -15.021131 -6.6206994 17.6611 -3.6576717 -11.127133 -12.474922 13.523714 3.400726 -15.671557 4.0352783 0.7648947 1.6290514 24.85406 0.20020998 -4.8681297 -0.8439952 -15.341362 -2.9452593 4.333407 -0.58630013 -2.1282356 -8.293227 2.15699 -25.332834 5.671276 4.7955112 0.9705913 3.720204 2.4077184 -6.9556313 19.021385 4.235881 -7.4501524 22.222782 5.9571724 4.4692225 11.514088 4.4511547 -5.420227 9.413364 -3.1831737 -8.255734 5.297872 -21.68866 -16.669971 -7.5169168 -17.470667 -1.9216504 10.667129 -9.191056 7.0902452 -7.968709 3.0810843 21.5384 2.3633687 -5.254774 -5.6233273 1.379437 1.658349 -0.032832205 7.3577647 -1.3833113 4.663079 -13.934383 -6.9691973 3.3014424 -2.064033 -3.6361303 14.208867 -2.1719828 -7.8564644 8.691982 9.038153 13.510769 13.22516 0.86416876 -9.255814 -0.8344405 8.771615 -9.877485 -0.38183942 -23.359142 4.098436 -9.44366 -15.109651 12.1735325 -7.8002687 -1.0738616 -1.6577826 5.424138 4.461151 10.81955 4.471635 0.38194245 7.4585295 18.738695 21.839632 -7.70862 8.892792 11.160648 3.552155 -2.3025358 -9.817823 -19.43493 -7.0144315 13.018314 12.00163 -7.5575514 12.530923 0.9266659 7.65399 -3.5477402 9.665027 4.612831 11.80691 -6.478665 7.748355 -10.0634775 3.6406124 4.491583 2.59365 5.130842	Ethidium homodimer tetracation is the cationic form of ethidium homodimer. It has a role as a fluorochrome. It derives from an ethidium.
70679154	8.933571 20.248196 7.263833 -9.099046 4.650199 -25.419743 -5.1545477 16.23851 4.923269 14.053716 18.703959 -12.731956 -0.6076943 6.8722787 5.4448853 -12.438903 6.1305885 -0.7291436 -31.010183 12.599282 -21.737255 -18.806227 -19.267122 -17.289965 -17.598654 8.003133 5.967764 18.566757 -8.730541 -16.825739 -2.890694 -3.998184 2.4518151 16.433367 20.599466 8.572778 5.064936 18.903866 0.3992362 7.057234 -13.448982 -1.0183775 -3.5277464 -8.187071 -17.42838 2.7981443 8.093452 -0.86580014 -5.5121922 6.2982645 23.85076 -1.1777775 14.238676 11.433956 18.747782 -5.242976 2.8704562 -2.216017 -9.40392 -11.78469 6.468867 -10.843912 8.222731 12.509648 -3.6109161 -0.07695159 8.888143 1.5668185 6.9100003 -0.3113688 2.406365 8.612583 -20.756931 5.8063645 -3.9845412 1.8707161 -20.19322 6.878728 6.5993366 6.763436 -8.907637 -12.476665 -2.0719323 7.5845704 2.9394777 -2.7177274 10.275666 9.718465 14.660142 -8.446852 -4.7095118 0.06384224 6.313794 3.6049864 -9.293331 0.25313216 15.320656 -2.2564776 4.407421 2.9903727 10.297699 7.662196 -11.140335 -2.4797475 -3.9202688 -3.011761 0.6659362 -4.0610557 8.434959 21.17641 -18.670134 -5.2858825 -13.556444 -3.0205364 15.726305 0.47071308 -3.2562168 0.24323243 14.359081 13.501741 21.125511 -4.654629 -22.942352 -1.1563505 12.105439 -24.85718 29.051031 17.198418 -2.795478 20.891844 13.073265 -1.4098139 -17.985912 18.07588 24.654905 1.9738426 8.473036 -1.6024082 28.22659 15.922127 0.3541082 -6.105709 4.389438 17.74495 27.108488 -24.144121 -4.2794433 26.76937 -21.620478 2.0760238 13.793462 1.6312357 -23.55454 0.50940394 -4.5259523 4.2112308 17.534012 20.121431 23.132648 -11.081247 -15.900606 4.26354 -19.100178 -11.713536 10.245604 -13.977314 26.36379 12.762893 -19.416588 -0.33590978 6.586997 12.634652 10.8399935 -6.3250766 1.6158524 -7.178733 23.758907 10.1141615 1.9508861 -6.3756776 3.2238011 -0.88110274 -8.135755 -2.678724 11.481358 0.028851755 -4.3875985 -2.3521006 2.9366622 0.53630316 15.6481905 14.281377 2.8703306 -2.9905534 -8.481254 5.4861784 4.7205215 -3.5551014 -2.6664586 -2.1796906 -10.280851 -10.332754 11.600198 18.53864 1.8634564 3.2379417 3.729863 -2.7752328 14.399284 13.193547 1.391385 3.317661 0.345998 2.6435962 1.0375694 9.031949 -4.871881 5.206842 13.261425 0.6490758 -1.9973767 -6.525041 -10.633451 8.215689 -17.519758 -9.98898 -3.3267467 0.036913514 0.25092304 -2.0626602 -1.568212 13.615648 -6.1672134 -7.4536324 2.4349537 1.324807 19.332253 -6.571345 -2.3011527 -5.150897 8.31339 -0.01952067 -2.260866 -8.034623 12.999124 -1.327601 2.6686034 -4.601966 -3.879522 0.25713867 15.502616 7.981633 5.510626 0.40185326 -2.738601 7.7714996 7.253855 -19.489082 -4.5602355 -5.7054205 0.3225332 -9.294724 -2.682308 -3.4856489 6.2127957 -2.7039068 6.567705 4.3273625 10.758929 -7.390705 -1.0226202 6.954098 16.632538 1.4083787 21.710918 5.851817 0.8533241 -12.442737 -0.61652327 3.1125405 1.0972073 -5.479546 -9.678157 -0.29739878 14.013633 -7.8892584 -0.0842404 -8.486817 8.326206 -4.1961303 18.858286 1.2659584 14.577221 -6.723799 3.949829 -16.317053 -3.592643 9.587584 7.3451867 7.824405	2,3-didehydroadipoyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 2,3-didehydroadipoyl-CoA. It is a conjugate base of a 2,3-didehydroadipoyl-CoA.
10075681	3.001833 8.175986 0.3949424 -8.14946 -3.4346519 -16.376356 -6.085631 1.8129411 -0.25837523 5.8506002 16.368708 -10.164075 5.2438684 11.482383 8.139756 0.5016847 10.773657 -0.9032737 -19.15212 11.768462 -4.087908 -12.430615 -1.8750384 -10.046666 -4.0783525 -2.359819 5.8139124 16.188854 -3.8014803 -6.190347 -0.06600951 -3.7481203 2.0383835 7.6284056 9.647469 3.836587 1.9102509 8.54676 2.6318047 0.55025005 -5.3631387 7.05633 2.4758387 -7.9347353 1.4583728 -2.4235013 5.7650814 -2.7446754 -1.3531294 9.860988 11.596524 -1.8216038 0.6229701 3.5445318 1.0635005 3.3311992 -9.853369 2.6065142 -2.6448956 -1.2587969 -0.6086692 -2.4144602 -3.180459 9.731171 -5.643464 0.18693277 2.8314097 1.7989697 2.227163 -1.0230405 4.2728815 0.6750356 -7.521185 2.552525 -3.3173504 -6.2832947 -16.235188 16.547707 10.100324 13.93608 -3.0162704 -8.141468 -1.6614227 3.932919 2.4601066 -6.176768 -4.995436 -4.525734 13.95547 -5.3553534 -0.35858825 -6.3477144 0.4366771 4.627879 0.12695089 0.97968847 5.8801055 -2.3201973 -10.488897 -2.475431 5.5877113 -9.400149 -12.288443 -3.3396444 5.6754937 4.6335783 -2.2591226 -11.496204 2.0115137 2.3986511 -5.705448 -1.7236857 -4.531837 -2.7397647 13.563313 -5.5220523 0.5656463 4.3788347 4.862376 9.090247 6.70503 -1.4035261 -6.6048284 -5.0210247 12.064523 -15.694017 10.043265 9.682189 -7.3130884 5.8221917 2.6628425 0.3357831 -17.006147 3.790454 15.80354 7.72126 -0.85428524 -7.176672 11.435772 12.689106 -2.6031246 1.045855 -1.8852847 3.8758507 16.18668 -15.517945 -7.024716 6.253441 -6.2411723 1.9135247 7.1357026 -0.56504613 -17.260305 5.0734377 -0.3876043 5.8892574 8.139034 5.844625 7.5097933 -10.513377 -11.670075 0.7934464 -0.86935604 -3.41408 8.091999 -3.6203938 20.692999 10.999253 -10.43191 -5.2256064 1.9342222 9.66738 7.374695 1.5454013 0.17716958 0.46053907 9.798063 5.01445 -6.0874743 3.2435248 4.6433144 -4.5867033 -16.660025 -2.9475722 4.1389456 -3.8708198 -10.241036 0.252852 -1.6235809 1.0631696 9.872118 3.240514 5.0768886 -0.90166956 -2.6176686 4.5000954 14.062955 -2.6089637 1.3657361 1.938615 1.2022184 -6.107562 5.255042 7.5707927 1.830968 -1.3201265 3.3303308 -3.115577 9.673721 5.2076035 -0.3045563 4.405792 -0.007226007 -5.3346186 5.6063848 1.6534929 -2.4565668 -0.61731875 2.466018 -2.9659922 3.5223303 -3.246111 -10.493961 3.4057102 -9.451144 -1.5515306 1.0840675 3.546077 2.7100303 -0.95283693 9.052157 12.422234 2.249338 -3.958127 -5.600437 -0.16403386 -1.2913508 -1.1126549 -7.3421845 -8.186797 -0.52638495 -3.9884238 -3.8301268 0.08835956 2.1261787 -2.1932404 -2.8766916 -0.7539987 -5.4432807 1.2780992 4.0830975 7.856075 -0.6975007 1.6030178 -2.1782699 1.510432 2.6292684 -9.209677 1.0823936 -4.540513 -3.064888 -9.392439 -7.937091 -0.18766692 -8.092473 0.7064423 4.5918217 2.2157478 4.395764 1.2650717 3.0985987 -4.406796 0.7414048 13.397118 7.9764132 -0.32333153 2.8967373 5.7996845 3.7670941 -0.7600812 -14.379333 -5.2841573 -7.033282 7.643048 5.4602613 -7.4180784 4.6490383 -3.1168537 7.8634458 3.5680263 3.5547655 -2.6023405 12.303041 0.23915607 0.73042375 -11.090704 3.608439 -4.6619806 6.7266245 8.307335	Methyl 3,5-di-O-caffeoyl quinate is a methyl ester resulting from the formal condensation of the carboxy group of 3,5-di-O-caffeoyl quinic acid with methanol. Isolated from Suaeda glauca and Dichrocephala bicolor, it exhibits hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent. It is a methyl ester, a tertiary alcohol, a member of catechols, a cinnamate ester and a secondary alcohol. It derives from a 3,5-di-O-caffeoyl quinic acid.
123131546	4.3305874 20.32315 3.64832 -2.6903026 8.769424 -27.590427 -9.3733225 14.2721195 15.425961 10.087269 10.653926 -18.390245 -8.007559 18.597702 9.590547 -4.875498 3.9342048 -3.9181328 -34.41781 11.414785 -16.44665 -13.342045 -22.812054 -6.4373803 -15.670223 2.624298 -5.568611 11.971438 0.5014971 -14.942045 4.26286 3.720673 4.9049335 7.155375 22.245165 -0.32170808 2.047936 13.800567 6.2608814 -7.267477 -14.104247 3.4984722 -4.5436397 -4.936663 -11.660256 -0.06258798 5.8743 1.7262528 1.0242664 9.672406 16.797617 -5.8785114 11.052374 8.216234 15.324505 -5.533622 -2.852616 -4.2049403 -10.843438 -9.950868 2.6208925 -7.820669 6.13785 5.2687845 -8.207641 -0.8073259 3.68158 3.0768676 2.17862 1.9480137 0.51945794 2.0611973 -15.42642 3.6910539 -2.1992002 2.4821298 -17.220573 13.96035 4.7133455 6.334616 -3.7626314 -9.246189 1.6237271 7.862262 -1.3999034 1.382937 16.42924 4.8140492 10.763262 -12.699586 -4.1890707 -6.293967 4.27864 -3.5798721 -6.8427043 -1.7079364 11.322905 -0.8108945 1.312976 -2.6517005 5.6548142 2.6531737 -15.673641 1.8929453 7.0216284 -2.3474298 8.259665 -1.6420614 5.2552905 14.741161 -12.910151 0.45106685 -4.038057 -6.4817004 22.301064 -4.085522 -0.8593791 1.5005184 20.975784 10.9595175 19.173958 -3.574814 -28.69307 0.11716698 14.503758 -19.544964 30.86244 11.7745 -5.0589857 15.863146 4.58842 4.7246966 -17.341328 18.677185 30.974152 5.2514896 9.350989 -4.1001263 20.955107 19.008635 2.5224156 -5.259819 6.7615156 12.353264 25.356585 -11.08401 -6.1750407 26.492626 -23.643795 1.8222693 18.479443 1.4070501 -26.60123 -0.7395559 -4.445954 5.156125 21.035828 16.823664 18.934357 -9.552536 -8.208009 -0.8456643 -22.01946 -6.7340207 6.1510715 -15.084286 35.51158 8.673079 -8.672748 -3.2971578 7.0234776 1.2311578 17.17153 -11.547984 3.7322767 -3.5095513 11.090478 0.68962 9.451481 4.4538465 -5.5681353 0.8063553 -2.2265816 -9.42395 13.506688 -4.8815575 -0.4239825 -6.062723 -0.87281346 -8.516385 19.734556 2.8282685 -0.6428647 -0.17053853 -7.9608097 4.1506195 -4.852678 -9.407842 -3.1299982 -2.5828528 0.7504631 -8.791363 10.378626 16.509407 7.0190907 5.7657595 1.5350516 -10.351992 12.11008 13.096276 3.3915591 5.132253 -2.437882 13.052388 -4.183898 14.956721 5.26727 10.342145 5.615878 -5.839127 -1.7464842 -25.14523 -7.6725593 4.083985 -9.91098 -14.231348 -3.6760476 -9.03253 7.556696 -7.860405 -2.605505 10.969231 1.0953584 -1.0478436 -2.033958 2.2563558 16.03883 -2.2545435 -3.260149 -6.1145406 2.2493203 -10.713146 -7.831796 -2.5631926 11.188608 0.1053372 2.7973967 -7.83528 -1.6640395 -6.4911823 8.587124 8.986687 7.2270393 0.1906684 2.7214284 14.486608 -3.1060314 -23.42437 -8.160005 -4.822607 -7.546977 -4.7623696 0.8927582 5.022065 2.137164 -5.6119657 1.7643268 5.365711 1.4011935 1.4677154 1.6712875 8.523904 10.143047 -3.476065 25.308159 5.1415043 6.733822 -11.213913 0.017113678 6.7159615 6.738714 -10.602608 -3.2196362 -0.5806333 7.9229755 -15.534861 -2.3371613 -11.879735 5.069158 -7.5659537 8.72293 -0.45980528 14.457873 -7.9395437 4.363904 -12.335422 -5.582795 4.1713657 0.053293392 4.949525	P(1),P(2)-bis(5'-adenosyl) diphosphate(2-) is dianion of P(1),P(2)-bis(5'-adenosyl) diphosphate; major species at pH 7.3. It is a conjugate base of a diadenosine 5',5'-diphosphate.
21157	0.14677668 1.4187341 -1.1308758 -2.1601825 1.1204779 -3.8594508 -1.227004 3.7452173 -3.269557 3.0389533 4.365923 -7.017544 -0.009686541 -0.55465144 0.08627076 -4.3217773 -2.0207913 -0.5535189 -6.0438905 2.3055325 -5.3165545 -2.761654 -2.3148534 -5.157795 -0.73233724 2.5523968 0.8017917 2.1981864 -3.9875836 -4.530104 -0.9746041 -1.7773261 0.059024975 4.7006445 2.3944354 2.7205362 -1.546138 4.9670095 -0.19077863 3.184973 -2.0931144 -2.1218612 0.571103 0.37374705 -5.8808327 1.4024389 0.7784087 0.018088393 -2.3065739 3.654805 2.4148552 1.7676322 1.2039499 2.8369555 0.6700546 -0.55931693 0.041739672 -0.56138664 -0.73772156 -2.72876 0.28963423 -3.1716886 2.6549733 3.8621168 -2.0564466 1.9508463 1.2597009 0.23414409 0.42495632 0.88888586 1.731574 0.2562626 -2.9534795 0.53811944 -1.8892963 -1.2135348 -1.4839244 3.0965593 1.1763494 3.7775712 -2.4113631 -1.9431179 -1.3115481 4.246638 1.1770424 -1.8952502 -1.0964819 2.2029 4.6566215 -0.15138106 0.4401163 0.90081704 -0.3396335 1.4153122 -0.12154959 1.3319907 1.9485592 -2.367075 -0.7703756 2.8557343 -0.065831415 2.5663142 -3.0809357 0.5243777 -1.9388411 0.6830325 -0.10812857 0.026997596 -0.023610659 2.9556456 -4.4803495 0.52714145 -3.1598313 -1.4590155 0.44832066 -0.039692465 1.6994953 2.3486998 0.8017263 6.6589055 3.2315028 0.7112691 -3.570131 -1.2511151 0.9662575 -3.836725 5.1065626 3.7201276 0.24482957 1.589395 6.780275 -1.8601909 -2.1680665 3.1057591 3.1208131 -1.4825051 1.2288433 0.47939974 6.854269 0.49527517 -3.035186 0.78527874 1.7307914 2.6040184 6.7134595 -5.057412 -3.9619708 4.65665 -2.2850268 1.1704952 2.1349165 -1.6872418 -1.4022417 0.6285085 -0.68434787 1.1619622 3.7017348 3.2195284 4.3996167 -0.31144106 -3.389518 -0.1332315 -2.9903834 -1.8124768 2.572004 -3.0174975 4.587312 2.7417326 -2.7733805 1.3945309 1.542052 3.2475998 0.5669054 0.3547052 -0.8382858 0.18326718 7.697135 3.8686051 -5.371322 -6.912647 2.7438006 1.1753945 -3.6646607 0.35970116 4.313817 4.088438 -1.3079573 -0.24377722 2.2535062 2.7090456 3.8337808 5.9852614 0.754942 -0.78022856 -1.0471053 0.5752194 1.6307684 2.4446385 1.6421119 -0.8005399 -3.0153 -3.0761802 2.0685816 2.8464549 0.7633229 -0.33713666 1.1234392 -0.4306548 1.4792658 2.6201193 -1.7831866 1.0314523 0.6312732 -1.3529505 2.8349915 0.5316277 -3.0991745 -0.8542823 1.6292279 -0.7413503 -1.9587258 1.4947088 -3.7093925 2.081346 -6.540827 -0.4730717 -3.4741108 1.0546714 -2.0971727 3.6559446 -0.78977126 3.6365757 -2.7246616 -1.4935758 1.337739 0.83404255 3.6001954 0.26537392 -1.6340873 -1.0522803 0.40089193 -1.36189 -0.10383993 0.17198211 -0.48297167 -0.3419697 2.8557534 -2.0976453 -3.6395643 1.3572894 3.4215899 1.7237988 1.1803421 2.1690176 -1.818403 -0.36037865 2.732422 -3.6076577 -1.0085708 -1.7828286 1.4533259 -3.1697052 -0.5732259 -0.4026077 2.3702595 -0.36449078 2.9527175 0.35653102 3.9183652 -0.5165603 -2.0427334 -1.6247561 1.3481475 2.9495394 3.7137132 0.80147314 -1.2414427 -0.58820117 2.0083656 -2.4928954 -3.2734838 -1.2721049 -0.54304904 0.5343443 6.4749722 -1.5900525 1.1293806 0.8372142 4.177251 1.6511356 6.4521627 -1.3332198 3.3862772 -2.0869415 0.012921065 -4.312971 0.11452632 1.0354178 3.4921477 2.4620206	S-butyl-DL-homocysteine (S,R)-sulfoximine is a sulfoximide that is the sulfoximine derivative of an analogue of DL-methionine in which the S-methyl group is replaced by S-butyl. It has a role as an EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor. It is a sulfoximide, a non-proteinogenic alpha-amino acid and a member of homocysteines.
24778486	1.998534 11.192528 1.6202469 -6.8317146 -2.2134836 -10.002768 -5.941303 2.4970129 -4.385757 6.166223 7.888844 -6.736848 -0.93339396 4.222958 0.37365568 -0.9166285 5.7377405 3.400416 -15.610072 5.684121 -5.732387 -7.5461946 -2.362174 -9.835436 -5.464204 5.873999 3.2778385 12.902879 -2.9980257 -6.3153496 1.2094159 -6.5677686 -2.768686 7.1298804 14.538159 6.3621287 -2.6372733 9.845782 -3.5143332 3.1791997 -2.5982928 -5.9718084 1.3274479 -2.1632137 -9.620324 -0.112182215 -0.29604682 4.332855 -2.1522417 9.376955 8.589059 2.5082185 7.4918103 3.307617 4.01138 -3.7825618 0.95333844 1.8031012 -1.4433688 -4.742297 0.24419712 -9.615195 1.521757 11.902479 0.9967853 -1.1602241 3.2593236 1.9581474 3.619871 -6.64493 1.2364237 3.8799706 -5.99385 2.371154 -0.7829451 0.083249494 -6.46234 10.611205 3.255124 2.8978105 -7.064281 -2.7042904 1.8466403 7.517575 3.5714486 -2.6809192 2.7696087 0.99480903 13.19628 -8.005913 3.0772572 1.7267135 5.128842 -1.2586867 -1.6940194 1.8552427 -0.35657328 1.1875106 0.8604295 0.30039167 5.598523 -0.124499924 -8.115326 -3.9296117 -1.6361521 4.1252003 -3.1578186 2.2936194 1.7847749 8.342001 -7.520478 -1.6104031 -7.4542193 -3.8347359 4.0274944 -2.199794 -6.1978817 6.501259 7.1039114 8.327681 11.095485 2.762702 -3.9993975 -0.9641117 7.6324496 -16.956247 11.295204 13.163708 -6.096424 8.456903 9.844361 -2.074317 -7.487282 5.060641 12.667343 -2.0113175 3.75019 2.6549525 14.382372 5.9741855 -4.4032006 -0.11333548 1.5713359 7.2277374 11.799119 -13.108229 -4.456097 10.992773 -8.9577265 1.4507637 2.5136843 -0.18238567 -12.141695 2.5949123 -2.7225134 1.2862077 7.248054 9.704 15.3205805 -5.7175455 -13.537979 3.6190796 -3.741248 -6.896537 4.8573875 -1.3497847 11.002054 7.653283 -6.6917467 5.7266574 1.5106807 10.277439 0.51084185 0.6528857 -3.0664237 0.35544327 13.293455 8.082101 -8.02397 -6.535247 0.30452275 0.8151295 -10.077732 2.0488493 6.7394505 1.7920768 -1.7081715 -1.5946336 5.9240055 6.742847 4.545255 13.150496 1.2817771 -1.4332031 0.7526429 5.5677466 6.963734 4.986787 4.280391 2.7061758 -0.085657775 -0.98738945 4.654695 4.366526 5.886063 -2.7439904 0.2046308 -4.0781474 2.089902 1.23691 -0.21909228 1.3761367 3.6880794 -8.437693 0.43075258 0.9237926 -2.1848142 -4.6203737 6.170071 -5.4298677 -1.7682067 4.766551 -3.8880959 7.748539 -14.537142 0.38193437 -8.18573 2.5260015 -5.2694597 4.0505466 5.2492557 1.5763013 -0.910957 -4.2466784 2.2409544 -1.3977039 10.909975 -1.2355849 -8.590496 -5.9520006 -2.8391685 -3.3162818 0.69529736 -3.5418096 5.5138826 3.0012896 -2.5645368 -1.1987029 -4.144983 5.950475 9.160866 2.0980134 -2.9979062 2.878574 4.8721943 -4.4909816 10.389519 -6.6044097 -7.5098004 -1.4119428 1.3000389 -6.4264665 -1.6043701 -2.8602889 3.2528832 0.982103 6.30562 -3.334211 8.561079 -3.7024682 -3.2848566 -1.2487861 -1.2684213 1.6545768 5.63121 13.043933 -1.567922 -4.343167 5.5768957 -4.548312 -7.462713 2.3695745 -2.2798514 1.4546152 8.863795 1.3135327 -2.2174478 -3.698439 9.652805 5.5644526 4.4921293 -0.74482894 11.097132 -3.2658176 2.1357665 -9.7878065 3.3586442 -1.4581896 3.8835583 5.1160016	Prostaglandin D2 2-glyceryl ester is a 2-monoglyceride resulting from the condensation of the carboxy group of prostaglandin D2 with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite. It is a 2-monoglyceride, an alicyclic ketone, a prostaglandins D and a secondary allylic alcohol. It derives from a prostaglandin D2.
196876	-0.8691525 1.5047401 -1.0868808 -1.1930884 0.9208361 -1.3663543 -1.8100536 1.0942268 -1.8542899 2.1677399 3.2989607 -3.3956718 -0.15077446 5.027445 1.83134 -3.2632577 1.3273098 -0.5346552 -3.4536765 2.7596643 -0.6987333 -0.5161221 -3.7891448 -1.3488578 -0.6240817 1.1621199 -0.87437534 3.0495222 -0.91106814 -5.160175 -0.73257655 -1.9093803 0.72364813 1.8897032 1.7458065 1.1363511 0.6573655 1.465847 1.5729138 -0.3442425 0.11900526 1.49484 0.6887712 0.3762656 -2.893626 0.772609 3.6850426 -2.2971625 0.48931462 -0.84105057 3.4168854 -2.0451035 1.9288955 2.0979679 1.3359292 -0.5138497 -1.0228231 -1.9795206 -2.0968874 -1.3051893 0.72026294 -2.6855288 0.46571803 2.684826 -2.9399211 2.3496113 -1.6292645 -0.45188913 -2.5189116 1.3297967 0.6081557 0.6841974 -3.27963 -1.2643218 -1.6386415 0.17153221 -4.436178 1.1923473 1.5857971 2.0998614 -0.507305 -0.28389862 -0.6715089 2.6618488 -0.19123143 0.19096658 1.0000432 -0.5128997 3.1600678 -1.2533313 -2.831289 -1.2992506 2.3459356 1.0451388 -0.97123903 1.2294146 0.82578444 -0.09681446 -0.873815 0.05432594 0.5374678 -1.5155208 -1.6753746 0.5774455 -1.2635311 0.3022852 1.5409485 -1.0930011 -0.3251267 4.395352 0.15467992 -0.58302987 -4.4164624 -2.050067 1.9794449 0.09028226 1.6910203 1.097342 1.6937525 3.589666 1.5234712 -1.6821091 0.39516523 1.5355561 1.8567722 -4.599909 5.5904436 2.4699478 0.9926091 3.2782094 2.5140812 0.28518534 -4.65634 3.192527 4.430614 1.9482961 0.29966852 -0.31709355 4.34203 4.0356154 -1.1145756 1.7594492 1.5295529 1.2260761 5.6725755 -3.2500675 -1.6809998 3.3104475 -2.5626404 0.948825 2.6655474 -1.8534867 -6.28495 0.6187093 -1.4412022 -0.9554996 0.10489601 1.6399232 3.6910522 -3.9829175 -2.272623 0.91351295 -3.6344194 -2.051962 1.4665462 -3.2065947 6.1185584 3.6856854 -1.9260272 1.0909159 1.4561744 0.6837561 3.5449781 2.0801208 1.0894859 -0.7459567 3.8203328 2.2333813 -2.117818 -0.71302533 2.3555758 -0.60719544 -2.0937064 -2.9146698 2.3177648 -1.326719 -5.857273 2.2541168 -0.9984247 -0.03072223 6.8698196 1.1575099 0.21889745 -1.1183491 -0.7302969 -1.108979 0.22412749 -0.29093218 1.5284415 0.37249556 1.4829612 -4.280696 0.41840583 1.481364 -0.17240958 1.1051395 1.827754 -2.1373954 2.840707 0.84967357 -0.6752889 2.4073248 1.967798 1.8906777 2.1722972 2.6746092 -1.044982 2.4341204 0.045959234 0.010273971 1.9022642 -2.4571505 -2.6914148 -1.626473 -3.6877475 0.90286016 0.3228689 -1.7441204 0.5920954 -0.7924228 2.6339993 2.6254568 -0.3389054 -1.353608 0.18601799 -0.2513469 -0.60082096 -0.05706844 -1.703464 -0.33780876 1.8175597 -3.4550223 -2.9695423 -0.9263425 -0.6084212 -0.93309104 3.7643454 -0.22241986 -3.0920568 -0.072202966 1.7718565 4.1446633 3.8954825 -0.03985189 -0.2895661 0.72236586 1.7049835 -1.4544581 -1.1153886 -3.849745 0.28631657 -1.8319846 -4.492663 -0.92615 -0.6774662 0.8870861 0.41484144 2.3413253 2.2163682 1.0108603 0.35273677 -1.6114646 3.6592846 6.370492 3.040247 -1.5059906 0.96792036 1.7166678 -1.5260063 -1.7982303 -2.5970552 -0.23903203 -2.6199272 2.1653206 2.0401137 -0.45651057 1.6235601 -0.66412723 0.79110515 1.2813338 4.0928183 0.64051694 3.3843076 -2.6651144 2.1556568 -4.1677933 -0.8512531 2.0458746 2.4555092 0.50916296	1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium chloride is an organic chloride salt in which the cationic component is 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It contains a 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium.
24744752	-2.2245035 9.949253 5.962536 0.14773697 1.0349188 -24.964409 2.0993361 -1.1419019 15.388794 4.3537254 -2.1646044 -7.227522 -12.594345 10.388449 6.302968 -2.8576026 6.4352393 -9.594958 -30.297682 13.76963 -6.395778 -17.817932 -12.959022 -6.001358 -12.399222 3.6291614 2.070626 6.2634783 2.6377428 -6.910589 2.08321 -1.2244153 4.5493193 10.906429 21.979292 -0.23285718 -5.481569 11.464837 2.8750162 -0.2628492 -15.046348 3.739436 -2.3015144 2.1117654 -3.6874292 1.3443549 -0.6801822 7.9774704 -0.99825275 25.690502 8.097573 -3.3951917 11.056052 -0.0921332 17.983664 0.9979894 -4.6375813 10.722249 -3.7159023 -1.9342014 4.3520346 -9.410204 0.543379 6.269764 -6.539784 -1.1158313 3.6512227 5.283106 -2.2680135 -10.814512 1.2079175 6.3420844 -9.7564125 5.897003 1.5286438 -7.3983192 -18.737 14.84987 -3.0316427 2.3047144 -9.064104 -9.25686 -5.8832755 2.8914373 5.5005107 -1.5180185 12.115664 2.900738 8.09887 -5.1329584 -0.8088324 -1.7374262 -0.32064342 2.178639 -0.5950387 -6.246037 10.494158 5.0139947 0.06106192 -4.436516 10.664878 -0.49992442 -16.436504 -0.33778775 11.759641 5.9830685 0.33041447 3.3998697 2.6992447 3.980823 -8.194482 7.385091 6.853071 -3.7115924 18.132008 -11.707289 -5.6987205 5.316483 12.853639 9.033335 12.292134 3.3165534 -15.384941 -4.3957624 5.583586 -23.58727 17.71734 9.340396 -15.855993 9.659211 -0.9507673 4.478983 -12.824874 17.100523 26.969667 5.9793463 8.002323 -3.7792573 16.908787 16.216032 -10.353755 0.9918485 5.4329944 3.9174154 27.092468 -7.473437 -10.695911 18.712814 -15.35309 3.741341 12.628477 4.487029 -11.638001 4.1719804 -1.0894684 8.771611 21.54093 11.499866 22.651146 -5.756477 -20.8927 2.0827997 -8.9913645 -1.2010273 7.060855 -2.938802 34.984295 8.257117 -10.318945 -0.11014287 9.578156 13.224118 9.776195 -4.1065784 -3.3494544 2.5854332 14.383406 13.249597 -3.0049272 -0.40126765 -13.505424 2.3795078 -12.424277 -0.24273376 1.9875554 -5.1711884 5.6647058 -11.080735 2.6890104 -2.1291652 8.191695 6.7972517 2.2795641 8.127702 0.62492466 10.15254 1.5833803 1.5121574 2.1495256 2.0979328 1.60948 -1.070857 6.961376 15.433693 6.570503 -1.5625948 -4.428869 0.49288118 -0.48412782 10.250855 3.4023464 -2.2601256 -10.462575 -4.9240336 -6.6843615 9.614845 -2.6014674 1.4636921 6.2521806 -8.850965 -3.107343 -3.177424 0.39032102 11.232494 -3.8589087 -12.52565 -12.145812 2.138625 6.8048944 3.8148363 1.1698188 2.5518906 4.3946395 3.348044 -3.687534 0.91997784 14.795711 -0.12908575 -15.9585495 -7.481529 -5.5916996 -4.202473 -2.338101 -1.3712043 11.182537 3.7855978 1.1151496 -8.790506 -2.317737 -2.4453485 3.914168 4.248507 -8.215842 7.0585737 9.780125 11.739045 -0.33642495 -18.24311 -9.094124 4.3510575 -9.765867 -6.691609 3.8890967 0.07725288 2.322456 -5.3608217 10.107044 4.5878196 10.420361 -1.2556659 0.65864146 1.604491 0.52039534 0.58314264 18.539001 19.11996 -0.7633913 -8.271811 8.488939 7.246363 2.2826068 -4.816058 1.6963396 -1.1061658 11.821908 -10.356267 -7.680707 -6.1912627 14.802 5.075741 3.8684993 -6.321231 21.351788 -1.2650028 5.685499 -16.151985 -2.048244 -4.9686522 9.949472 5.056055	Beta-D-Galp-(1->6)-alpha-D-Glcp-(1->1)-alpha-D-Glcp is a trisaccharide consisting of a beta-D-galactopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->6) and (1->1) glycosidic bonds. It derives from an alpha,alpha-trehalose and an alpha-allolactose.
5375252	-1.5394067 0.92212397 -1.426413 -1.9502072 -0.49986064 -4.5473394 -3.752644 2.6389916 0.843761 0.54287994 5.051567 -6.318958 0.3711723 9.156948 5.102452 -1.4634457 4.398806 -0.41329315 -8.66542 3.1937013 -2.5597715 -4.5894804 0.5366193 -3.3794074 1.8771285 -0.34774736 -0.8878621 4.680658 -2.4729445 -2.2379198 -0.48117974 -1.0755012 3.1775289 3.1161492 0.6209039 2.9172506 0.4806126 1.5867414 1.3033572 -1.3473964 -0.63520396 0.55162615 -1.0062335 -5.322005 1.867179 -0.5389264 5.658597 -2.353553 2.0269427 6.025713 4.3576126 -0.84430623 1.5752145 3.2989814 -0.80555034 1.6428738 -4.487584 -3.3561592 -2.0294106 -0.45316258 -1.8515573 -2.3790166 -1.0867951 0.22511315 -0.93353814 -1.100731 0.91484284 2.9081745 -0.95513463 2.5956292 3.3566375 -1.1883552 -0.90674436 -0.07126385 -2.270993 -3.3128254 -4.9843516 7.1776776 5.6553955 5.124357 0.70036757 -2.989104 0.5788212 0.76157653 0.9000863 -0.5341065 -0.25856376 -1.3504016 6.095501 -3.316534 -1.0283667 -3.7725337 -0.5560077 -0.4457217 1.2842257 0.5314745 1.2244453 1.3430235 -3.2244172 0.38843828 -0.96873224 -5.809425 -4.9809737 -0.596287 3.552933 0.8316928 0.0897416 -2.8061664 1.8622812 -1.824736 -3.6517618 -0.17739853 -0.99307233 -0.25707078 4.999165 -2.765239 0.6136793 -1.8186694 2.2076266 5.3962393 3.4204297 0.38088185 -3.2864406 -3.1977718 4.860632 -4.535424 3.4542763 3.4360836 -3.2479098 1.425945 1.7769355 1.2320015 -5.0293384 -0.1828091 7.46807 3.939727 -0.810706 -2.0858898 2.9484916 6.6261244 -2.550895 -2.7933128 -2.0019624 4.0219564 7.3328805 -3.7548351 -0.5191971 0.45848474 -4.1299863 -0.8389607 5.167718 -1.8573786 -10.023898 1.6528553 -2.892786 1.2709513 3.944938 0.9503392 -0.6913323 -5.4627833 -1.6003723 0.534041 -1.3467747 -2.5321794 7.0267453 -2.323001 6.59286 3.1653967 -1.5410216 -3.0763056 0.036601126 2.3536818 4.19428 -1.5753442 0.77689016 -0.35654882 3.3423152 1.2584054 -1.805443 2.941691 2.8052325 -1.3872337 -6.27598 -1.9694169 1.8525535 -1.62986 -4.2068243 2.9201274 0.1463404 1.5764133 3.5443776 -0.3848253 -0.052961357 0.9689095 -4.745288 -1.0018874 1.6727705 -1.9906509 -1.715194 -1.7526201 0.5684589 -5.257789 0.64441377 2.2713513 -2.1717744 -0.34134072 -0.5229348 -2.2972019 2.844819 1.5457586 -1.2320145 4.1000905 0.034890532 0.3714286 2.134306 0.8375757 -0.2303412 3.8441138 -1.6684549 -2.5212018 0.25376543 -5.564647 -3.828401 -1.8909315 -3.401675 -1.4624431 5.3273845 -2.647652 1.3122152 -4.414592 2.8756762 6.6613903 2.400943 -1.8477116 -2.838998 -0.71219814 -1.0611916 1.4553374 0.05327253 -2.1121974 0.7443385 -4.250414 -4.2240734 -0.12844455 1.5015795 -1.3373051 2.8322732 0.13208927 -2.2867448 0.48363978 0.9944826 4.339202 2.2785888 0.24665871 -2.7016206 -0.58966285 1.9511162 -3.2395728 1.0705314 -5.2311993 0.6635488 -3.3256528 -3.2972245 3.6820743 -5.806207 0.31541395 -0.78227746 0.08408706 0.2627516 4.038994 3.0745325 -2.4396837 -0.37565774 7.5126595 5.5291376 -1.6825588 3.2691436 3.8617582 1.6677285 -1.0801136 -5.829518 -3.9179392 -2.8767035 4.2882257 4.1436524 -3.1300805 1.4178458 0.4819336 5.5079684 1.703511 0.2115603 0.26233697 4.488597 -1.612813 1.349987 -2.7427096 1.6705141 -1.8400337 1.061663 2.0117078	Noreugenin is a member of the class of chromones in which the 1,4-benzopyrone skeleton is substituted with a methyl group at position 2 and with hydroxy groups at positions 5 and 7. A natural product, it is found in Pisonia aculeata. It has a role as a plant metabolite. It is a member of chromones and a member of resorcinols. It is a conjugate acid of a noreugenin(1-).
7009660	-2.7245288 5.1229267 -0.2648045 -4.3444743 0.7044708 -8.288147 -2.8909514 2.8900473 -3.5745249 0.5457808 3.8380263 -5.438876 0.89479005 2.398579 1.1764603 -2.1219025 0.80789113 0.8612435 -9.351002 5.7107778 -6.010047 -3.8709354 -1.6890808 -5.6193957 -1.1476374 0.19498152 1.0589676 3.6142414 -3.185532 -5.0441413 -1.3273009 -2.90157 2.5446675 2.6717205 1.8476386 4.3098955 0.5600515 4.2913523 -0.123293504 5.0177107 -1.9494718 0.6826622 -0.20055681 -2.215804 -5.4235125 -1.1866486 3.1298218 1.6261092 -2.3539937 5.1090546 4.977988 1.9641078 1.5637865 2.9665813 1.2807201 -2.212532 0.33690533 -1.8741531 -3.1332362 -1.8825607 -2.4538827 -1.352131 4.09505 2.960951 -4.8802137 4.4142027 0.54172134 1.4941515 -0.93076783 1.7943921 -0.15923116 5.4123282 -3.6115153 -0.5572908 -2.9548814 -0.060001634 -3.9734116 2.1553137 2.247674 7.7124243 -2.6117907 -2.6363058 -0.13097097 3.110621 0.77574635 -1.6307567 2.8689392 1.5748515 5.0718174 0.10998477 -0.87982064 -1.9909883 -1.8604013 2.7566307 0.07837467 1.6356764 -0.512493 0.12761532 -7.4210043 0.16046855 -0.080225684 0.21853575 -5.17874 -4.531616 2.6150088 -2.5826871 0.86106265 -1.7740266 0.019239776 2.2389827 -1.9421663 -6.320854 -4.874711 -0.44952914 4.5799093 -4.135058 4.4303865 3.3864627 2.3977554 6.3224792 1.7356203 -0.6457889 -6.928916 -0.3025548 6.1411996 -5.8163095 6.032285 7.4146404 0.40859923 2.0747712 8.971067 0.81398475 -7.0298767 4.653786 8.045255 1.1276999 -3.0596604 -5.164241 7.1190276 3.8086221 -3.0288062 -0.6434211 1.9016047 5.9302154 11.3495455 -8.022627 -1.5247087 3.2202013 -6.956578 2.6690967 6.4451537 -1.6599929 -10.047061 1.8099481 -1.2109431 0.56960535 6.7870774 1.6668652 4.290634 -6.018878 -4.3214064 0.6420086 -3.0611277 -6.0456457 3.682133 -6.3539143 10.400142 2.76825 -2.4653244 -0.89902145 -2.8694248 1.8774353 4.686954 -1.5076687 1.4326684 -3.2331805 8.597774 4.472087 -7.0496373 -7.2901583 8.080291 -2.702689 -4.971408 0.77825457 6.5311294 1.0070748 -4.695269 2.0758386 1.2612686 1.7557765 9.110287 2.627752 1.1956421 -3.875886 -4.7291303 1.4358972 3.5920696 1.014342 -0.64692235 -2.9474964 -1.6321824 -8.27016 2.984185 2.2227802 0.121760026 -0.13157889 3.0869224 0.27916828 6.0545464 4.398424 0.38691223 5.51805 0.71209604 -0.1885991 4.664118 2.2630162 -5.745968 2.1256864 1.9445537 -2.3757904 0.26571396 -1.7370636 -4.4622784 0.7948868 -9.287811 0.509629 0.19974941 -0.48130292 -1.5828397 0.8306867 0.61120266 5.507813 -1.8673462 -2.2655087 -0.5039566 0.3488299 1.63137 0.18115142 -0.3699546 0.042208187 3.0395029 -3.2948518 -2.1930056 -1.2057381 1.6904835 -3.9335918 0.07139264 -0.3712311 -3.73229 3.926326 4.540961 5.373135 0.18558902 1.3101699 -4.845486 -0.011839425 5.981495 -6.7826653 2.3065476 -2.5389109 -0.64941967 -4.6874146 -3.4032555 1.5287545 -2.6713724 -0.5735717 2.6832957 2.5364118 3.4569516 -0.884382 0.08083469 0.15043241 1.436403 7.2959332 9.735128 -2.2496912 1.9895445 2.0764098 -1.9959867 -2.270284 -5.317956 -4.713126 -3.6577852 4.94476 5.7267895 -4.061672 3.1038759 1.068206 5.2304964 -1.9011765 6.738203 -0.44344085 6.5009785 -3.9794636 0.20171398 -3.924236 0.6988078 0.41199356 3.692217 3.5313778	Trp-Ser is a dipeptide formed from L-tryptophan and L-serine residues. It has a role as a metabolite. It derives from a L-tryptophan and a L-serine.
54746224	-0.48373356 6.154983 -6.6688833 -21.087189 -10.391141 -7.970085 -10.811589 11.456105 -10.283696 17.807888 15.541638 -14.45632 15.251061 8.99523 10.14441 -16.47202 10.972265 1.97383 -28.699156 -13.520007 0.39721107 -12.760554 -7.789922 -24.290655 -6.9691505 -2.5371888 6.594387 37.45059 -12.641958 -16.057476 -4.4325542 -2.1735528 8.111801 5.6185923 19.141212 13.188096 -0.83150065 11.459946 1.4783552 2.1906512 12.126186 -8.038869 0.44370133 -18.098043 -17.367561 7.5123305 2.4496443 3.36626 -4.3090672 12.5971775 17.568178 -7.8944736 19.696327 21.72928 11.314204 -7.3262753 -9.691329 -9.469107 -2.8740182 -14.07296 10.707037 -15.102275 0.24556722 22.303057 -10.195364 9.699362 6.8636866 -6.9555707 16.638334 1.1852416 12.73174 8.666794 -24.011625 3.9714053 -9.095785 0.43969488 -15.424858 6.9679785 13.116428 -7.921052 -12.573722 -1.5959574 -6.0864434 9.574404 4.76715 -0.35706246 1.3715177 -5.3250628 16.4818 -5.533644 -3.1130762 6.9045134 20.844406 2.7145066 0.95710504 -0.98332924 12.444623 -0.096148066 3.8846326 -3.2887785 5.0360475 -4.5541196 -18.76741 -10.881512 -8.811603 10.447644 -1.7359688 -5.055022 13.382911 9.133105 -7.191351 5.541435 -25.923529 -5.0768485 -5.5741196 -10.361011 -7.6636133 8.749933 13.255934 29.878277 20.614399 2.3110209 19.841755 8.016301 6.167813 -34.06798 19.533365 21.91154 -4.0895195 18.740387 15.683581 -4.4532833 -23.130272 12.722064 21.976498 -2.8893762 -4.635708 4.850794 41.667683 22.210474 -17.467285 0.27963603 -3.935216 16.748877 15.395697 -54.070644 -7.307833 6.204343 -32.533936 5.2106957 -10.20264 -3.786995 -37.551674 15.570517 8.831259 -4.962358 15.243281 25.451843 34.915775 -16.035072 -33.05355 8.080692 -4.3597736 -21.672447 10.500993 -3.960074 5.1713557 24.218132 -16.929071 4.939381 8.507475 21.15765 -0.50380206 8.619666 -12.227087 -7.7157383 27.354002 20.451738 -15.018016 -13.987519 4.6100817 -0.4487432 -19.992851 -3.1763148 20.217838 6.7587824 -14.986872 3.446311 0.8697586 6.6079473 3.4460657 27.177597 9.275904 -7.690404 -0.26528984 2.4298377 17.43172 1.6845064 5.527999 9.512501 -2.6344352 -2.262637 10.326795 12.378152 -4.238524 -6.1873174 8.051592 -10.50691 9.345891 1.9284191 -16.075628 12.50457 2.846193 -21.881512 13.648568 -6.528209 5.1069827 -2.3714957 18.906681 -6.5933046 0.7135523 19.865738 -20.342106 9.965589 -31.682802 15.675308 -5.468862 5.430001 -0.34237975 4.5674953 4.0013285 8.4743 -9.737444 -15.146041 7.3501406 3.4367285 6.828701 -12.379071 -8.668401 -17.898422 -3.684897 6.2956305 -1.7567309 -7.5310297 -6.4246464 6.351999 2.631727 1.0546657 -10.440501 21.17992 8.790266 -0.059715334 2.547547 3.0707533 1.668861 -8.315439 14.968101 -14.516311 -6.33489 -10.594771 -3.9011571 -26.547655 -12.496323 2.6025932 -2.8511603 16.185005 9.011639 8.361393 10.380551 -4.8428884 -10.479214 -6.5373096 10.632937 14.506691 3.4748585 14.692643 0.25900513 6.1627126 9.696952 -1.1316671 -28.104156 20.803686 -14.865571 -2.048602 16.365913 -4.719561 -1.6266164 -3.956601 25.739447 18.40792 20.521517 10.035668 14.066315 5.1635127 -0.08541303 -14.745413 7.9451795 10.160172 7.719209 7.1204247	4-hydroxy-3-all-trans-decaprenylbenzoate is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-decaprenylbenzoic acid.
57339282	1.9834661 3.7042599 -1.5936226 -0.42267156 -2.643262 -5.3285246 -3.3921285 0.21995464 -1.8077321 4.7671347 1.7110938 -2.3124838 1.00362 2.5401866 1.9863094 -1.0892069 3.4789891 -0.16044855 -5.081496 4.03709 -2.7566323 -4.863633 -2.1944866 -3.1322923 -1.8142284 0.8848448 1.3419048 5.288682 -0.3670974 -3.6235623 -1.8492914 -1.099242 1.2411795 3.8466265 4.045405 2.2495556 0.40779662 2.7997735 1.2570897 2.8505073 -2.5340648 1.8471606 3.718746 -0.7794975 -0.8396752 0.12886362 1.4230433 -1.5954268 -2.5706317 1.614912 4.596881 -0.2611096 2.4176264 1.063298 1.5157249 2.1146843 -0.7983844 0.079452455 -0.29643512 -0.7152864 2.5851026 -2.6846693 -1.3461882 1.9897181 -2.6617856 1.5168914 0.8174815 2.5471592 0.5017475 -1.4894848 1.8630074 3.9056056 -3.2792327 -1.324186 0.22239216 -3.1783037 -2.562596 2.5484848 1.957045 2.7805405 -1.5489767 -3.2697992 -0.10895878 2.765101 2.5713742 -3.9301794 -0.6415114 -0.8341436 3.3413506 -1.4820603 1.107177 -0.59654933 0.32895207 2.2113354 -1.0984712 0.89072883 -0.3003618 -2.0622885 -3.863272 -2.4144871 1.0747691 -3.374497 -4.2150054 -2.074367 2.8566823 -0.3008502 -2.071962 -1.7485844 -1.401935 2.2650642 -0.82494855 -0.9679145 -1.4512696 -0.46202785 2.2788918 -1.6631031 0.7571037 1.8720645 1.9336101 2.6866825 1.0226103 -1.0374049 -1.2694721 -1.9381636 2.452949 -4.0681696 5.175839 3.2064035 -2.765889 2.8198726 2.8263981 1.8583051 -5.452576 1.9881514 4.7660303 1.8343577 0.97689843 0.10933021 3.9862516 3.296439 -0.47777876 -0.014397584 -0.33972088 3.1477323 3.7138066 -3.3592296 -2.7085633 2.151372 -0.6742519 0.8880693 0.6052987 -2.2659292 -4.0158353 0.5223304 0.73728985 -0.47389308 4.1231055 1.5457872 2.6965833 -2.036492 -4.7242026 1.1340686 -1.2195506 -1.4266839 -0.25240317 -2.979406 5.509201 2.6037972 -3.9827788 -0.69288146 -1.132426 2.1386125 2.6058276 0.7798374 0.83007824 -0.40166026 1.694095 2.506593 -0.54547906 0.723012 2.626353 0.045255005 -4.727217 -0.6573174 1.9485278 -0.85306096 -4.9817877 0.5930639 -0.40552568 0.78758895 4.1475573 2.0358508 2.7055156 -1.1165789 -1.319563 1.4500189 5.3494287 0.75495535 1.1025865 1.1011956 -0.8044814 -2.1382797 0.88341504 2.8907466 0.2134117 0.7451409 2.4949038 -1.6869546 2.1452253 2.2542727 0.33134782 2.5853348 1.084333 -1.638239 4.0108566 -0.4221858 -2.5290012 -2.5299444 1.3371727 -1.6631705 1.389447 0.002490677 -2.57429 1.6170682 -2.603636 -0.47309154 -0.58384395 1.1998982 -0.5944191 0.4559723 1.7733833 2.343904 0.9797536 -1.486716 -0.03107734 0.4448592 1.4533775 -0.9909029 -2.558266 -3.6728492 -1.8665177 -1.324488 -2.7804334 0.8922065 -1.8611871 -2.6639225 -0.2207691 0.822918 -3.4989765 -1.723878 2.7926714 1.8395419 -0.8798293 1.7666717 0.79790676 1.1183938 3.7453606 -1.6297996 0.257988 -1.457198 -2.3228683 -2.315021 -2.3855917 -1.0432252 -4.276452 -1.2368842 2.22654 -1.1418694 1.3606575 0.19473699 -0.9451294 1.1713727 -0.060814545 2.9121037 2.1097977 -0.8893152 -0.4434308 -0.030967608 -1.2936865 -1.5986285 -3.8751388 0.23202437 1.0383234 0.8537814 0.6425906 -2.1504114 -1.551967 0.47396004 1.5601933 1.9430423 1.0291493 -1.48017 3.3956635 -0.5026395 -0.30587506 -3.5132205 2.6959062 -0.99897414 1.5490692 2.8432326	3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-ylidene group It is a 2-oxo monocarboxylic acid and a secondary alcohol. It derives from a pyruvic acid. It is a conjugate acid of a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate.
8438	-1.3132768 1.7715384 -1.5098873 -0.25539154 0.5196103 -3.9507341 -3.5241172 1.3436881 -1.5622556 0.8466016 4.546549 -4.1393356 0.6544676 5.3967648 2.6263816 -0.6451037 2.4094324 1.1762855 -5.286783 2.7349734 -1.0027677 -2.8715029 -2.22314 -1.9899714 -1.1240761 -0.81489074 -1.2627864 5.404833 0.0112366825 -1.3860563 1.8811126 -2.3683994 2.5582442 1.3537823 1.7718396 2.987415 1.2278743 1.7577828 -0.5703958 -1.766261 -2.101592 0.73779905 1.0932009 -1.4789999 1.2821026 -1.9299626 4.8896875 -3.1570978 -0.13498023 1.3870928 3.627071 -1.2514875 2.8792627 1.663047 -0.5471303 0.7835506 -4.4631577 -1.2694561 -1.6297834 0.24353324 0.29629266 -0.9310936 -1.9281231 2.3776352 -0.5807483 0.61180735 1.528669 0.7026613 0.65408736 -1.0898565 0.9371433 -0.92754525 0.90465677 0.32596266 -0.4758582 -0.6170523 -4.1091127 6.129176 4.3003793 2.4318094 0.5139876 -1.9779054 1.7152523 0.38548383 -0.28735363 -1.6854384 0.19771922 -3.4071832 5.311749 -2.1987088 -1.4590142 -2.1761236 -0.30549154 -0.95219743 -1.7369858 0.2068482 0.41419894 -0.060667545 -2.4534488 -0.52680385 0.35139754 -3.9223254 -3.6310506 -2.751319 2.2318695 1.8330863 -0.14733928 -2.605133 2.676633 0.5185869 -1.8397546 -0.7699723 -1.9277654 -0.70509636 3.92492 -1.9802513 -0.33086452 0.98382026 2.1713119 3.239783 1.5074596 0.297107 -0.9235636 0.12413205 4.2834587 -5.5796614 3.2083204 3.9616723 -1.3268213 0.3182437 0.3662836 0.9235824 -3.9985487 0.028043881 3.890985 3.347478 0.38864183 -3.0551 1.3289953 3.5205953 0.5100761 0.33782873 0.35805118 2.3669727 2.8482995 -2.9939325 -0.31190497 0.1830127 -3.8733647 -1.1004304 2.5820804 -1.4134451 -5.797946 0.4281649 -0.06880993 0.5040341 2.2368858 -1.7064269 0.58828187 -3.3986366 -1.996422 0.82445073 -0.028002447 -1.9193611 3.9502096 -0.6311084 3.7511787 2.1754143 -0.9262472 -3.1956985 -0.3226108 1.9307598 3.1823826 -1.0919313 -0.44170278 -0.46340102 1.7434372 0.5747156 -1.7803397 1.7542062 0.8351268 -0.29137832 -4.780496 -1.8933107 1.43663 -0.035224885 -2.3984656 0.09433882 0.38024107 0.21757558 3.4303584 -1.8543899 0.5505666 0.99897087 -1.8864833 -0.47470772 3.4859905 -0.8224707 0.07196454 0.4755318 0.856213 -2.784372 0.9056718 1.8188251 1.5210414 0.61368716 -0.18002227 -1.0478643 2.490336 1.1365758 0.13396274 1.7555861 2.0920558 -2.6199596 2.3712997 0.63471055 1.0705855 -0.04516154 -2.3211358 -1.2238121 2.6048374 -3.011974 -4.7535567 -2.0027132 -1.5277958 -0.7542489 2.143696 -1.63557 0.6539109 -1.5816674 1.500167 2.8090599 3.0779994 -0.35296988 -0.26199964 -0.047627777 -2.4036198 0.9830473 -1.823728 -1.4252236 -0.35872024 -4.394768 -3.3749928 0.50650144 0.70623386 -1.106564 1.1895953 1.3963116 -3.9706807 0.4391544 1.8386232 3.9602025 3.2320342 1.1179268 -2.5959086 -0.73131704 2.6640232 -2.4277923 -0.7552788 -3.8849719 -0.83875257 -3.4860685 -2.144962 0.7853886 -5.0009565 0.03741286 -1.1458625 0.7744373 0.9112179 2.9031725 0.34002778 -2.6145823 0.8254065 3.5463579 4.6006055 -2.434455 1.821082 3.5040474 -0.5303237 -0.15226169 -6.927878 -1.9337054 -3.396813 5.255789 2.3934186 -2.493503 0.94221956 -1.0808799 3.4436207 0.7341941 0.11291626 0.85986733 3.397673 -0.7717073 1.8131291 -2.5082686 -0.15130687 -1.4786142 0.57236123 2.8788142	Piperonal is an arenecarbaldehyde that is 1,3-benzodioxole substituted by a formyl substituent at position 5. It has been isolated from Piper nigrum. It has a role as a plant metabolite, a fragrance and an insect repellent. It is a member of benzodioxoles and an arenecarbaldehyde.
5460797	-0.058399692 1.7317872 -0.00019136071 -2.1350873 -2.6516593 -4.2120214 -0.6136161 0.424453 -1.0373682 0.17749569 1.8583087 -3.3344355 0.02786351 -0.64489263 -1.5710359 -1.2965258 -2.0345395 -1.073417 -3.682925 1.5433178 -3.5940013 -3.3546615 -1.6985629 -2.1749482 -1.7751664 1.0812093 0.62108094 1.1827179 -0.5172734 -2.2387266 0.28200597 -2.3939528 -0.09486919 2.0247974 2.4611835 1.2900672 -1.1725843 1.0681297 -0.30556196 3.600612 -1.3843156 -0.45402545 -0.9838735 -0.8059461 -1.9686966 0.66934556 0.05687277 0.66732556 -1.605292 1.5772326 3.3503494 0.60044664 -0.0349845 1.5896928 1.3164618 0.5860912 2.0733917 0.37052453 -0.8009726 -1.4810619 -0.53282696 -2.183011 1.9887886 2.3601491 -1.742575 1.3731436 2.6972456 1.37734 -0.87838215 0.18118173 0.7710339 2.832684 -2.850322 -1.7739835 -1.9187801 -0.44099456 -1.7910419 0.18698755 -0.10603142 2.6609693 -2.168706 -1.4577316 -0.87410754 1.5283737 1.3924481 -2.2353463 0.18926042 1.6825206 1.7146848 0.44941133 -1.2929173 -1.187042 -1.3666099 0.983143 -1.3112745 2.406909 0.48232615 0.44139904 -2.0488136 0.23409958 2.085352 -0.44795254 -1.1984512 -1.3753626 -0.013134025 -1.774388 -1.2347115 0.40708512 -0.9213659 0.17355543 -0.3962964 -2.7349262 -1.9278119 0.40470293 2.0528512 -0.42029756 1.0107231 1.0169414 1.780458 1.4911927 0.823596 -0.45252296 -2.430575 0.14739606 0.109581456 -1.5723205 2.9795718 3.4867096 -0.7102459 -0.89038503 3.0123982 0.40777686 -2.305555 0.7979259 2.622863 -0.3367813 -0.43901515 -0.042861454 4.2371445 -0.60955906 -0.19457704 -0.66572374 -0.5102307 2.152115 3.2386458 -3.3351743 -0.22228973 1.5171436 -0.20704365 -0.17600594 -0.08436993 -0.017242894 -3.488193 0.69559765 1.0168412 0.19693515 2.4621735 1.2097803 0.9479029 -1.2125916 -1.686935 0.56361425 -0.1409592 -2.502657 0.5382451 -2.7143903 3.3867667 1.1812816 -0.9402698 0.1278794 -1.2562697 2.5481732 0.61215043 0.23612697 -0.7134229 -0.98008776 3.3177927 2.6537263 -1.521207 -4.0864067 1.4263073 -0.49943504 -2.5043483 0.6017575 1.7676479 0.24983403 -1.1097925 0.5361291 1.8182975 2.05766 2.2847362 2.6692793 0.7743992 -1.7044156 -0.9346191 0.268412 1.7158091 1.0934523 0.011761516 -1.2271403 -1.3799744 0.5248967 1.1907644 1.5911014 0.3193915 -0.43797657 1.7733938 0.31802398 1.8354805 0.9210077 1.3152468 -0.91287845 -0.8266139 1.437178 0.8014951 1.5742879 -1.7912636 0.16668566 1.0707054 0.5702408 -0.29287803 -0.3369023 -1.1740838 1.0865762 -3.81375 -0.4908463 -1.1680198 0.31172967 -2.417193 1.8139069 0.14366817 2.7654786 -1.8610407 -0.81890315 2.2296293 -0.5141324 1.2758049 -0.788344 -0.26533595 -0.6215779 0.22236112 0.573469 0.09113826 -0.29180253 1.6730263 -1.1969985 -1.2169284 0.08963306 -1.615165 -0.1333543 2.345953 0.9391222 -0.6711036 2.1111195 -0.75484526 0.53977567 1.3885912 -1.5513715 1.0383495 0.6966391 0.43550518 -1.3466913 0.034970656 0.673043 0.7178078 1.2433491 1.579542 0.9504759 2.471203 -1.4579557 -0.03558615 -0.2097559 0.5282123 1.1026546 3.0175815 0.14908579 1.5544503 -0.39800242 -1.2462806 -0.89799166 -0.9594604 -0.5666232 -0.8186911 0.914111 2.6982763 -0.8058391 -0.4560273 0.88984185 1.0644011 -0.553728 4.420574 -0.32760072 2.1219754 -3.2050824 -1.5717996 -3.4069548 -1.6389655 0.13312998 1.7019802 0.64349353	L-threoninate is an L-alpha-amino acid anion that is the conjugate base of L-threonine, arising from deprotonation of the carboxy group. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a threoninate and a L-alpha-amino acid anion. It is a conjugate base of a L-threonine. It is an enantiomer of a D-threoninate.
50909805	1.9485972 8.293627 2.928029 -3.0976272 -2.5029767 -9.088618 -2.5141475 3.2884028 -0.065794826 2.7348123 6.1767664 -5.325668 -1.9465171 1.3138121 -0.49003556 -1.5541505 -0.5389405 -0.32437092 -9.284184 3.5791037 -6.722314 -6.7446394 -4.100796 -4.360389 -5.1951847 2.6411753 1.4698359 4.1216598 -3.1625137 -5.6822915 -0.9309313 -3.5121903 -1.1405798 3.6330464 5.5185714 4.8524218 -0.9488085 4.985495 -3.0983095 3.1406183 -4.8201065 -0.5186338 -1.4705932 -3.0344858 -3.4733093 3.0791683 1.8647776 1.5450969 -2.8996816 2.318152 7.0656605 0.28864655 2.9219716 2.2292924 5.051254 -0.7821904 1.4716245 1.1870768 -3.2764697 -2.7521815 0.7795331 -5.143018 3.5084357 4.733892 -0.26274166 0.68766713 3.7769785 -0.05925539 0.3536393 0.5320405 1.4269333 5.0197234 -4.1757293 0.9062854 -2.6087866 -0.28994697 -4.8576846 1.5148271 0.80740726 2.553445 -2.837441 -4.76708 -0.6558612 0.3769409 1.1103283 -3.6374784 5.575239 4.3881726 6.266188 0.30946058 -0.73467636 -2.252934 0.9585721 0.36728844 -0.58108675 4.4138594 3.858707 0.016031336 -0.58071715 0.98267233 5.071754 1.8100121 -4.472775 -4.252727 -1.8566842 -4.0150948 -3.1078267 2.4108803 1.496019 3.0111802 -2.9087408 -4.350631 -2.7492402 0.11005582 5.463138 -0.09885812 -2.9237034 0.19257727 3.371626 2.8499136 4.39959 1.3833255 -8.93768 0.20059994 1.6366706 -4.116561 5.8568115 7.9274364 -1.08332 3.0825036 3.5137599 2.4163482 -5.307258 3.6459625 6.7905383 -0.48689848 2.0899694 -0.41795543 9.2745695 0.732339 -1.7210277 -0.9567452 -0.8853882 4.304424 7.580537 -8.11495 -0.04644978 5.61176 -1.7713757 1.3006798 2.4498029 1.5588925 -7.3556805 -0.85285157 2.0810258 2.7723582 5.7231073 5.8129363 5.595582 -1.2496526 -4.662522 1.7690014 -3.2124636 -3.756832 1.7835901 -1.9303908 7.442025 -0.09293869 -4.527101 2.3799512 1.4288495 6.054853 2.9001122 -2.949446 -3.1634219 -0.5344594 8.836312 6.613716 0.4936831 -5.8040395 -2.0600212 -0.15161471 -5.439701 1.0194411 1.3259577 -0.4741528 1.2342933 -0.019760668 3.5266273 2.2476208 2.088894 6.7488465 1.5469543 -1.1712611 -1.0099888 1.7573961 3.599514 1.1606908 -2.8721035 -1.4575464 -3.8240511 0.5303582 4.2252154 3.8452306 4.0560637 0.6648475 -0.3991645 1.6136277 4.0216217 3.334436 3.1013563 -1.7875913 -1.0346267 0.44656774 -1.4859688 1.460359 -2.0288997 1.68419 6.8057456 -0.7755603 -2.2924013 0.26476142 -0.93445516 3.4351983 -5.6599107 -2.354358 -1.7165841 2.0480397 -3.639528 2.4370556 0.19766994 3.632374 -1.9358578 0.24184358 2.5921915 -3.7546341 3.6055598 -2.068304 -2.8570566 -2.6965702 0.91650546 0.06977298 0.8521614 -2.6002047 7.115276 0.37760633 -2.7526743 0.28018546 0.1696465 1.9004949 4.2038746 1.1917228 0.41506103 2.3314545 0.3439498 -0.6462762 1.1207621 -3.8134444 -0.86770713 1.7926623 2.030226 -3.1104574 0.9628274 -1.7263592 2.2064595 0.038641617 1.6315552 -0.35060024 3.852632 -5.051785 1.4066522 1.3110936 -0.790936 -2.0011754 7.9926987 6.902496 -0.37719896 -6.6241813 0.6108403 1.7623824 1.3719199 -0.9712181 -2.0718422 0.45447546 6.5693545 -2.548125 -1.3117322 -0.09419053 3.9140325 1.643603 4.9579344 -0.12785001 5.6238546 -5.6541524 0.058070064 -4.9076066 -3.5794508 2.2530255 4.4491243 3.900055	D-psicose 6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-psicose 6-phosphate; major species at pH 7.3. It derives from a D-psicose. It is a conjugate base of a D-psicose 6-phosphate.
118987351	1.7253591 3.1390126 4.0796447 -8.910451 -5.2041864 -8.212222 0.04827571 5.7321544 -4.2514997 5.489301 6.987233 -4.016472 2.6411612 -4.443365 -2.7447298 -6.9362655 0.97026503 -0.9797344 -6.216697 3.749946 -11.132912 -8.126684 -6.5320106 -10.512391 -4.4893894 4.0397854 7.3538003 5.951648 -4.324663 -8.469914 -4.175915 -7.4827437 1.0410758 8.939502 5.0868473 4.818082 1.0241935 7.0619073 1.2686461 12.512716 -4.206184 -5.7185454 1.1857226 0.3757596 -8.090041 1.8813145 2.0243819 0.3715801 -5.8583813 4.504266 10.714042 1.4582081 5.668877 6.865356 7.479601 1.6208887 5.297837 -0.056057557 -1.725815 -1.1160147 1.9810307 -3.690139 3.458404 5.6097326 -3.9924607 3.8436375 5.0476036 -0.10822197 3.5721135 -0.945225 3.2005925 6.5958776 -8.480173 -0.24106498 -6.3526316 -0.44606128 -6.78219 -2.341349 0.44998136 4.983789 -7.7575703 -6.566981 -1.9509343 4.584486 5.3321157 -4.326635 -1.0656147 7.3784485 1.3558365 2.8467185 -2.0724714 3.6625152 -0.35612085 5.9865537 -3.8249502 1.6066837 3.1059976 -2.0804312 -3.4331684 1.3301722 4.8133354 2.1434875 -4.151201 -4.416881 -4.170783 -2.520393 -2.9219036 -1.5718174 0.70199025 7.0022554 -5.5965676 -4.6201353 -7.0929427 1.3788477 0.0820169 -0.9151784 0.987828 0.33870375 4.1334596 4.762203 5.84829 -3.0368052 -3.6025999 -3.3784363 1.6001064 -7.4713974 8.710002 8.701658 -0.63537705 3.4850504 8.76439 -2.4134145 -7.563793 5.4105005 4.984885 -0.5281413 -0.3358447 -1.502312 14.337409 -0.32182097 -1.7540414 -2.7031176 3.76684 10.500871 10.399295 -10.908764 -0.48256505 6.8442035 -5.077869 1.5726734 0.4766375 0.06890133 -7.569883 1.3611215 1.1129162 -0.6225097 5.7003264 5.3900943 6.933882 -2.0299532 -10.829641 3.7166264 -2.9638352 -7.6101418 1.2208353 -9.316005 8.45695 5.8865294 -7.5678744 2.9647107 -2.0050604 4.847379 0.76072997 -0.29235733 2.2989454 -4.351551 11.866332 7.5178814 -4.2717133 -9.869639 9.650455 -0.9652178 -4.0435534 4.4313426 4.3120303 0.35815766 -7.56264 2.1914022 3.820701 6.186547 9.290156 10.189544 1.1200612 -3.8757684 -5.8422513 3.4542859 3.8321502 2.3037517 3.177601 -1.576177 -8.303837 -2.852189 4.2735734 6.9659095 -4.2002296 -3.30462 4.5808067 1.5594493 4.992621 4.463018 0.06963059 1.5210005 0.3405949 -1.7634187 5.78466 1.3961562 -9.1741495 -2.6253867 4.956721 3.6275613 2.582316 6.0225835 -5.1064596 4.288102 -12.621137 -0.08890653 -0.59254766 2.093011 -6.872482 3.7304466 -0.44766766 4.072807 -6.1377664 -4.97493 5.135283 0.8679971 6.842955 -2.069952 0.02081287 1.012001 7.639023 0.98135567 -1.1104536 -4.5580807 2.8203535 -3.7839005 0.0142367445 1.3531445 -6.928769 3.3473768 9.346181 5.289733 0.83695364 4.3826056 -3.2873483 -0.028198443 9.195612 -6.5177245 2.478536 -2.968101 3.4554622 -5.320828 -1.3257228 -3.3488998 0.08762942 2.1772766 4.9588156 2.7735033 10.543422 -3.7018867 -3.9478114 1.7245717 8.03928 8.952428 7.7842054 -3.231153 1.1230155 2.2860665 -4.525875 -3.7469342 -8.017614 0.46647674 -5.9700685 -0.55206716 7.604402 -0.31112012 -1.4496375 -0.22976954 5.584811 0.03006947 15.796542 1.1979287 7.391996 -3.7862706 -1.1657401 -7.403363 0.61830443 3.1104994 8.399978 2.4317138	S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione(2-) is a peptide anion obtained by deprotonation of the the three carboxy groups and protonation of the amino group of S-(2-carboxy-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione.
45266611	6.714509 20.84407 5.976607 -7.897583 7.1570053 -25.34012 -6.207521 16.474903 3.712223 13.624471 16.825787 -13.080231 -1.788104 9.290584 7.150025 -11.366662 5.4772015 -0.9940751 -30.690609 12.616375 -22.481888 -17.214682 -18.263744 -16.60626 -15.252856 6.262542 3.4736738 17.142609 -7.9203587 -15.862157 -2.7824621 -2.8396025 3.3178043 14.089515 16.408367 8.851363 5.957523 17.515232 -0.29050428 5.186067 -15.291601 1.248712 -1.5686345 -8.818709 -17.369736 -0.08037539 11.333344 -2.1089628 -4.872702 7.0226727 23.84011 -1.2361459 13.996845 10.507653 16.458916 -5.3819985 2.179971 -4.6543484 -11.4528475 -10.605986 5.8545594 -10.164462 8.170686 11.425484 -3.6438663 0.5913738 6.32148 1.1085991 4.12854 3.1778374 -0.19722417 9.062568 -19.111307 6.8838916 -2.264925 1.6868292 -18.685242 7.681954 6.4850535 7.840352 -6.0193496 -11.993093 -0.68287975 5.8951035 1.0710729 -2.7059162 13.444029 7.327677 15.551763 -7.692002 -4.578541 -3.7552447 5.27274 3.4206638 -7.602777 0.9671712 14.068781 -1.6349877 1.8123719 2.1958568 7.6747637 7.02419 -11.134513 -2.70084 -0.8501334 -3.6630893 1.4801991 -4.5125012 8.503622 20.367807 -17.926832 -7.462081 -12.840005 -3.103309 17.045233 -1.0034074 0.11630884 -0.4618017 12.994894 12.7917385 17.858511 -3.8718565 -25.975546 -0.8988113 14.082972 -23.647268 27.435146 16.413176 -0.38269567 19.00588 13.869479 0.81741303 -18.41517 18.234549 24.381392 3.4891214 6.184887 -3.1881351 23.9455 15.56081 -0.5842061 -5.9381285 3.8682845 17.264856 29.294598 -22.388384 -3.4818442 24.6443 -22.751078 3.7010407 18.832657 -1.2334915 -25.24724 1.2267652 -5.782263 4.5404067 17.68335 18.372036 20.765808 -13.0265665 -12.553026 2.000564 -20.793718 -11.118628 9.924163 -12.8016615 29.588896 11.14942 -18.259659 -2.694681 6.241504 10.063611 13.695671 -7.4075246 3.5738437 -8.815424 23.234365 8.494939 -0.72063446 -5.506383 5.8040333 -0.55924165 -8.22667 -3.7259314 12.202919 0.6142121 -5.3958864 -1.8270099 1.639317 -1.3139567 16.967155 10.091873 2.1456409 -4.3358245 -9.970915 3.3362439 3.2603416 -3.3094833 -3.991741 -2.48092 -9.243531 -14.828776 10.906616 17.727093 2.7276201 4.8228545 3.516448 -3.5140743 15.326867 14.602622 2.4309847 5.435035 0.19652425 4.9218593 0.8231672 10.937879 -5.845388 8.089934 12.174079 -1.3046281 -0.9931569 -12.101218 -10.353992 5.421582 -17.223478 -10.170823 -0.27352738 -1.067981 1.0848485 -4.0826044 -1.0475161 16.120525 -4.1527147 -6.447525 0.74354494 1.4114493 15.880042 -5.037812 -0.4938278 -4.3478975 7.9635315 -1.5382944 -2.962164 -6.6966987 11.973596 -3.0612497 4.035983 -5.9692483 -4.8164816 -0.73649776 13.618325 10.310742 7.0638666 -1.6226758 -4.413875 8.611909 5.7955613 -19.631704 -3.962801 -6.553044 -1.5739416 -8.487098 -4.5109167 -2.0058398 3.930804 -5.1329994 3.8408194 4.807569 9.08227 -3.8832345 0.75284356 6.508981 15.01944 2.6231873 25.765982 1.7153424 0.9062525 -10.636792 -0.916052 3.5844204 0.6856543 -10.3748255 -11.1348505 3.1711628 14.082262 -9.689511 2.12994 -7.6987095 8.9184 -6.038047 17.485022 1.0503691 15.646642 -6.973506 4.6696677 -16.893547 -2.9671602 9.4289055 5.726354 8.962346	Phenylacetyl-CoA(4-) is tetraanion of phenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a phenylacetyl-CoA.
23706901	7.6244884 5.951482 0.060192518 -5.751197 -6.4748883 -10.14919 -4.7751546 -1.0448109 2.7981424 9.072016 11.094002 -10.646683 -4.3930798 11.740049 3.1563182 -1.2888591 9.796447 -3.92523 -12.790971 8.341654 -9.908387 -11.911401 -11.03845 -2.2518015 -11.294684 1.8194019 0.5088767 17.666656 -3.567286 -5.6837373 2.5733032 -0.20239392 -4.007079 9.974095 14.860097 0.494287 -4.258872 7.890428 -7.3159394 0.16596583 -7.6255045 1.7603981 13.391473 0.1618001 -5.219067 -2.2724476 4.2762165 -1.0091152 -5.7447295 7.9903865 8.949104 -3.982639 7.208556 1.648856 2.739959 9.772312 -1.8603851 10.566672 -3.8111513 -3.1398103 8.745986 -12.015474 -2.4506671 17.20635 -5.8682036 -1.9112685 4.793341 4.373197 3.6758103 -6.1428766 -6.4157567 1.003511 -8.935272 -0.81326234 2.4864702 -4.782687 -4.842937 15.786437 6.3487167 8.961166 -4.8066688 -1.8313994 -1.8765092 10.898886 3.1209545 -9.640747 4.1865225 -3.188035 17.400507 -3.962474 5.0598574 -1.8632505 -7.793384 1.9010669 -4.19083 7.7951875 2.4096506 2.6886704 -6.66027 0.64363116 1.5104482 -6.908592 -11.179478 2.228702 6.7385573 5.8633966 -9.413739 -9.353989 -4.93054 11.62987 -13.670524 4.4483666 5.715324 -0.708071 10.591284 -5.3599253 -1.4688168 0.44978845 7.426625 12.975088 6.364504 5.1794667 -7.6851788 -3.0420778 9.58333 -15.299047 12.64288 7.8097663 -5.038037 8.033023 5.1388884 -0.44331962 -12.5809 4.8287034 10.825987 1.7999816 8.613963 2.1503348 13.459726 6.733148 -9.131604 0.48334333 1.4880735 4.485591 5.1633363 -8.213472 -9.818632 8.61784 -4.547686 -1.5831883 -4.1425886 -2.1221035 -6.2485437 2.818035 6.5345583 0.16410223 5.8786526 5.3891973 9.056226 -2.279528 -7.940596 1.0421672 -8.224809 -3.3218477 -10.93913 -2.9775658 14.786973 2.404067 -9.07699 -4.3208523 1.8343428 8.763146 1.8818848 0.1585021 -5.200942 -3.0111482 3.4728343 12.033356 -6.3799376 -3.3228478 -5.057804 9.3714075 -8.960487 2.5781453 5.976425 3.704377 -1.7358932 1.6542774 5.399889 5.5028563 9.267353 9.785284 5.321098 -5.61656 3.7857969 0.4929319 9.775073 1.3557955 3.1732862 4.422078 2.4395728 1.4385732 8.344717 12.195619 6.8716283 4.673071 6.195342 1.1082512 4.7602425 10.037222 -0.4139268 -5.2189035 -10.049641 -8.246271 1.5910381 3.0121324 0.28016597 -4.5692396 -0.14055279 2.229395 3.0315428 -7.356879 -6.095053 1.6023676 -2.5367224 -10.871759 -5.775273 4.3043613 0.50267005 10.8336315 -0.26932636 2.3332214 3.7609162 0.34063673 3.9811318 2.0481951 5.788487 1.1541853 -5.1344404 -10.306997 -6.1320224 -1.9335618 -5.1673036 2.265374 -4.531938 0.4428206 -0.26066956 3.0496342 -7.143973 -5.80659 3.771422 1.5591282 -0.8293624 5.2118864 -1.6465685 8.529118 4.671268 -5.8149886 1.1471459 3.5635695 -7.943217 0.71079457 -3.1291585 2.1087778 -2.0595012 -5.5385838 2.413674 -0.32500288 7.685115 -0.750742 0.6091131 -5.5717926 -5.572729 11.623671 14.067749 0.80903196 0.5276329 -0.29721034 -0.5596552 -7.318939 -12.678726 -5.41216 -3.6954079 3.7071853 6.2703543 -9.931997 -11.55732 -3.1795623 13.1250725 5.599443 10.026238 -4.0174437 19.297966 -1.2832346 -5.1559396 -17.435379 -0.72566044 -4.0133533 5.69759 7.8315716	Eurysterol A is an organic sodium salt that is a monosodium salt of eurysterol A sulfonic acid. Isolated from an undescribed marine sponge of the genus Euryspongia collected in Palau, it is cytotoxic and exhibits antifungal activity against both amphotericin B-resistant and wild-type strains of Candida albicans. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It contains a eurysterol A(1-). It derives from a hydride of a 5alpha-cholestane.
193876	-3.4871001 7.882054 -1.0841237 -3.5413613 -1.0905163 -17.47722 -4.0056815 1.8989367 4.7277317 4.48304 5.912444 -10.288324 -2.4076822 15.009644 8.725082 -1.7630087 8.153757 -4.413513 -24.397127 7.0074425 -4.3758755 -13.345835 -5.508782 -9.895379 -4.270622 0.2441757 2.385983 13.436125 -0.8549904 -4.275909 1.2920555 -2.230284 6.5259833 7.0676455 10.272897 3.4871826 -0.07602281 6.416244 1.3237584 -3.2928867 -5.6742234 2.8385751 -0.5345445 -7.537124 -0.82995856 -3.3624156 6.5382485 -1.1337897 1.1655278 16.457499 9.426189 -2.4429715 9.395212 5.0141006 7.7599044 2.4168472 -9.666355 -0.78379995 -4.9440026 -2.9745479 0.23533174 -5.2468877 -2.4148288 6.1583834 -4.3290253 -0.8960618 4.3373303 4.250066 -1.1238655 -0.49582842 4.0092626 2.8701594 -6.3693357 3.5425937 -0.5363698 -6.852107 -14.921939 14.605883 8.211375 5.12429 -2.7406545 -7.4126267 -2.464122 0.23784089 2.8807554 -2.5750172 4.3387947 -2.8759813 11.856576 -5.397301 -1.4177678 -5.6715474 1.1841353 0.91394836 0.29318464 -0.4705993 6.6335397 3.4872541 -4.4252095 -3.2358012 5.3738813 -8.259069 -15.753756 -2.410494 10.225023 4.7713623 -0.79441553 -1.851217 4.151515 0.30082232 -7.113079 0.9008846 -1.9089919 -3.9959018 13.747159 -10.400004 -0.52256054 0.94911206 8.109396 11.931229 9.315621 1.7266078 -8.0735235 -3.8093061 9.548992 -18.133717 12.6395035 9.703651 -10.011738 7.8044863 3.274711 3.4356399 -14.8728 7.785109 21.921293 7.8905416 1.9861143 -3.2941961 13.853201 15.385221 -8.61571 -1.9826452 0.1346663 7.5883217 20.139317 -13.468385 -5.419731 7.2464685 -15.29498 3.0729349 11.300589 -1.7693347 -21.779104 5.672639 -2.2545726 3.9621983 15.909353 6.3959737 10.309437 -10.974895 -13.3563385 2.5414546 -4.919966 -5.7477765 9.26348 -3.3105981 23.231668 9.342234 -8.874241 -5.554655 2.764966 8.692337 10.575212 -2.610656 -1.0189363 -1.9979205 10.369136 8.35417 -5.3411055 3.147495 -1.2823273 -0.8116238 -15.033658 -4.5816813 4.902241 -4.420947 -3.6683545 -2.5769103 1.2111994 0.21412954 6.324253 3.565537 2.9915864 3.8129568 -4.9282875 4.0377793 6.4541707 -2.684779 0.0033015888 1.1970913 3.3755553 -9.616691 5.3149714 10.365415 2.4658198 -0.9723873 -2.1089406 -3.8200011 5.776945 5.9044185 -1.0521747 5.3510427 -3.2365637 -5.863926 1.1396903 5.4162445 0.029282883 3.4143672 3.4395533 -6.7056174 1.6885935 -8.388094 -6.516356 5.2445765 -8.95742 -6.322426 0.1379923 -1.3072681 3.940806 -2.2609801 5.6383114 9.017069 4.341304 -1.4041193 -4.5590367 -0.4224957 2.7022307 -0.8253832 -6.5618477 -7.4646006 -2.562955 -5.9612083 -5.657615 -1.4104337 5.1002827 0.2193982 2.2617905 -2.9419363 -3.6438956 0.6363803 3.821418 9.184726 -1.829603 5.1612625 0.33353108 2.6975882 3.6106954 -13.734159 -3.5058553 -2.1704812 -5.519217 -9.542314 -4.0405893 3.0353065 -7.7752223 0.31939164 3.902151 4.3528 5.0389996 3.9644916 3.0855098 -3.20742 0.84951293 10.945335 15.187375 5.74712 3.6600792 3.4756796 6.286941 2.6921918 -11.935255 -5.956473 -6.0868435 5.9232507 10.985611 -10.319901 -0.6719349 -2.902666 15.463381 4.693289 2.4711647 -1.2916604 17.075485 -1.2361947 3.3228428 -12.836575 3.2634473 -4.3769145 6.0910907 6.265621	Phellamurin is a member of the class of dihydroflavonols that is (+)-dihydrokaempferol substituted by a prenyl group at position 8 and a beta-D-glucopyranosyl group at position 7 via a glycosidic linkage. Isolated from Phellodendron amurense and Commiphora africana, it exhibits inhibition of intestinal P-glycoprotein. It has a role as a metabolite. It is a member of dihydroflavonols, a flavanone glycoside, a trihydroxyflavanone, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-hydroxyflavanones. It derives from a (+)-dihydrokaempferol.
35970	2.1117146 2.246897 -5.159824 0.3647676 -0.07182115 -0.1600351 0.9690481 -0.77470195 -4.2008357 3.1824234 -0.35011232 -0.40374327 -0.22371775 2.2346876 0.6473325 -0.2871798 0.42918742 0.4159156 -0.84002316 3.4667304 -0.72700953 -1.6818197 -1.1388948 0.55639464 -1.6255797 2.262227 -1.3437637 -1.1076677 2.805597 -3.9548392 2.2058058 2.8153393 -2.2448928 5.2654123 4.416321 -1.4238702 -4.056781 1.256369 -2.4773207 -1.6885663 -1.3967983 1.1395793 2.7350502 1.899699 -0.7848261 2.1468 1.4085344 -2.6922815 0.6413201 -1.5137863 -0.41892287 -1.6014112 2.6662803 -0.8111194 -0.46717334 2.3872406 2.0661943 0.63698405 -1.5864613 -1.8247563 0.08298501 -0.84187186 1.6241751 6.4529138 -3.6403475 -0.13767263 -0.21788013 0.60736465 -2.295193 -3.825733 -1.4989661 3.0017753 -4.8758106 -3.2348378 0.13448846 -3.4073122 -3.285346 0.999559 3.9362464 0.97954774 -0.066189155 -1.2811438 -0.5951184 3.9654922 2.7387629 1.6060472 3.4451532 0.74195343 4.3221393 -2.1801994 -1.6019864 0.24719487 -3.638706 1.2422106 -3.7984486 2.9756472 -1.5430782 -1.5535748 2.495701 -0.48061094 3.00103 -7.467885 -1.2220107 -0.7223666 3.049045 0.90918845 -2.0183642 -1.974735 -2.9003613 3.3391514 -3.6491237 -0.17468607 -3.9754765 -2.9124203 1.5841736 -1.3022252 2.173781 2.3717353 -2.7053678 2.6968043 3.0222948 -1.7923056 -0.5607192 1.8123798 4.384195 -6.8139963 5.7447476 1.8655572 0.026799157 4.0892353 3.0348296 -0.6637824 -6.414978 3.7538404 4.2746515 -1.5379512 2.8121462 -1.559977 0.27717632 0.5043586 -3.337248 1.2112039 0.6002542 -0.38306788 2.214103 1.1146473 -0.81913054 4.1064973 -3.8923974 1.1696041 0.14211425 -1.3801501 0.40744084 1.3220987 -1.6814082 -5.1401386 1.8785676 -0.5594318 2.2580178 -5.3316607 -0.3728474 -0.757559 -7.6727295 1.6439252 -1.8363819 -1.5942013 4.785375 3.9785888 1.1739314 0.053432733 -0.1935324 2.0641022 2.8554113 2.628839 1.2087656 -1.9744833 2.155641 4.0546494 -3.9461305 0.8752768 0.33229288 1.087191 -1.7081758 -0.44633543 1.7121553 -1.7748392 0.19479564 1.7425399 -0.9395675 -1.5191581 5.940933 1.2051833 2.8592172 -0.17022106 0.4631039 -1.3984835 1.4780203 1.6687427 -0.96421343 1.2057867 4.124235 -2.316459 1.7886512 -0.70565426 2.3564956 0.30861425 0.83146465 0.17768422 -2.4574883 0.7794813 2.566658 0.8492238 3.2612457 1.1113776 3.7358437 3.8249493 0.101189226 -0.15942407 -2.8685713 -0.4005798 2.0550056 -1.7530488 0.79425836 -1.8781314 -1.2937658 -2.8254142 -0.7445867 -0.6679765 -2.8814497 -0.22383502 1.7657653 -0.70038486 -0.047669668 -0.4275571 0.8975503 3.1986344 -3.0108888 -0.36026058 -0.8556479 -0.9404961 1.4774399 -2.0282567 -0.4380772 0.2703878 -3.488555 0.5415802 0.6573565 1.0768111 -0.6482223 0.8793225 2.6303935 1.349492 -1.4568734 3.3092022 0.24181479 2.3523564 3.943701 -0.756397 0.99037683 -2.9340227 -1.2172952 0.14576381 -2.933678 -0.047156066 -0.48017418 -1.4611466 1.6097136 1.1630995 4.1417804 3.6524284 -3.3959033 0.9924281 0.4714234 1.4114933 1.3522388 -4.005658 -1.2214035 0.79479814 -1.8537147 -3.456416 -2.092403 -1.3512257 -0.22544031 2.16302 -0.86470973 -1.4466356 2.2828207 0.6757761 0.017176196 0.8430052 1.3900073 -4.550666 2.0612276 0.7064887 -1.2119277 -5.9558134 0.6991742 2.3453894 3.3757377 -0.98977315	Thiocyclam is an organosulfur heterocyclic compound that is 1,2,3-trithiane in which one of the hydrogens at position 5 has been replaced by a dimethylamino group. A nicotinic acetylcholine receptor agonist, it was used (particularly as its hydrogen oxalate salt, known as thyocyclam oxalate) as a broad-spectrum insecticide, but it is also toxic to bees, fish and other aquatic organisms. It is not approved for use within the European Union. It has a role as an agrochemical and a nicotinic acetylcholine receptor agonist. It is a nereistoxin analogue insecticide and an organosulfur heterocyclic compound. It is a conjugate base of a thiocyclam(1+). It derives from a hydride of a 1,2,3-trithiane.
44176428	4.141525 6.979725 -3.7132783 -7.282438 0.40993667 -13.570385 -12.644874 9.1201 -7.1855545 9.666868 23.32654 -16.897066 1.4884933 17.187702 12.807928 -13.910854 10.864445 2.2949986 -21.066423 7.6989875 -10.061085 -12.179438 -3.2032077 -8.911714 -0.038477995 -0.54217803 3.7919114 15.730608 -11.671851 -15.006098 -4.449443 -4.920802 -1.1728512 10.78407 5.146497 11.673318 1.4972478 7.802325 -1.2508019 -0.6558481 -2.99059 -0.58606213 9.970328 -7.618522 -3.8088515 4.594335 13.736405 -8.143299 -4.4680285 2.9853003 12.429129 1.938499 10.931344 11.744569 -7.91524 5.9934144 -10.437723 -0.78221804 -5.433508 -6.0336666 8.850941 -0.79844975 -6.319703 3.0384946 -6.71204 2.3130767 4.5908003 3.7156246 -2.812392 -0.8621317 7.5358434 -8.224466 -7.5977645 -3.439706 -5.40051 -6.7852974 -8.648811 15.489457 18.559435 20.53329 6.426922 -5.5503926 -5.073153 11.505363 -1.0162119 -0.15126322 -9.771978 -1.9969177 16.142012 -3.4277391 0.5664283 -5.059902 -3.8375726 1.2489179 1.8655308 9.381884 7.551635 0.86095726 -13.788099 7.377954 -6.2221913 -10.06306 -11.951962 5.17189 -0.9770272 5.77686 -1.8919665 -10.526831 4.3784056 7.615645 -17.354511 2.2545688 -8.882289 -12.3128395 8.865055 -0.4751301 1.7545387 4.0867305 -0.06479484 24.649336 14.514327 -6.7088118 -3.4551952 -3.269517 18.071627 -17.595264 16.718863 5.458824 1.4452677 11.157485 10.518453 -6.0349884 -11.938386 4.978591 13.779927 3.6098533 2.3397298 -8.130158 10.578594 15.869468 -9.823433 0.27833915 3.3907158 1.5861524 19.21929 -12.318595 -14.613257 10.211219 -6.2113185 -4.9197054 10.480381 -13.258071 -14.659837 -0.012981549 0.6817655 -6.1938267 1.563708 1.9992969 8.075676 -7.3938894 -1.5484164 4.144147 -11.072556 -1.9115115 10.5562525 -4.0053234 15.537535 10.3274765 -10.546333 -5.0980663 6.660931 9.138653 8.004168 0.640032 0.805609 0.32220343 11.653126 6.9498854 -9.44558 1.1968902 9.582209 6.4979677 -12.633565 -6.024325 4.3047214 2.4634244 -17.686338 11.947894 -3.3404741 1.277861 18.19656 6.1525836 3.0469062 -0.448051 -1.0901002 -5.6591773 11.070612 -2.0542965 1.731083 -0.9589259 4.769985 -17.813074 6.168661 7.5804014 -1.6657966 5.1487083 3.6316345 -7.010625 12.690173 4.7700143 -7.4751472 14.944901 4.045146 2.4311063 12.5093155 -3.256493 -0.5608825 -1.8059772 -5.1027417 -1.8924332 4.930531 -8.065094 -17.30744 -4.454275 -8.633321 -3.470842 8.731505 -3.8493996 10.134361 -0.7374878 5.8744683 19.745619 4.9311213 -5.8370466 -1.7322884 -2.941755 -0.010374006 -2.0996246 -5.133099 -10.775146 0.6070112 -10.549344 -9.711883 0.2638395 -5.438686 4.153613 13.497282 2.613714 -9.951669 4.2412453 4.4670973 14.980909 11.39051 -3.9813862 -10.634721 -4.4389877 8.467492 -0.7042847 0.030168697 -17.465466 4.0067697 -10.002722 -8.223404 6.9469557 -10.178463 -0.6743821 4.3718762 6.9692717 6.9018884 5.707275 7.093001 -8.631152 2.800343 25.778973 14.238384 -2.7697394 4.656781 15.485443 4.7375727 -6.1847863 -20.134241 -5.163777 -9.699794 12.208192 15.266865 -4.3266273 6.7117386 1.0982449 15.780022 6.1735973 15.251157 1.19458 16.296335 -2.914449 2.4953017 -9.000836 0.011969347 6.1913314 11.396558 7.8572607	SNIR1 dye is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR1(1-).
584	-0.5799171 3.9195225 -1.3927592 -0.9627622 -1.5180442 -6.0800004 -3.2215252 1.0784799 -1.6331085 3.452879 2.6878498 -2.7100425 -0.1079416 3.1683 3.8960779 -1.756084 2.7334464 0.21681923 -5.9545727 2.8068435 -2.5842485 -4.5159173 -1.7930635 -1.2498338 0.14287639 -0.26689354 -0.9384661 3.8148935 -0.01828666 -3.996389 -1.1061994 -2.286766 2.0187654 2.5883186 0.8011385 2.0866165 0.78328943 2.6333096 -0.008613996 -0.7774392 -2.4651933 2.9195805 4.477448 -3.7814405 -0.98356557 -1.866902 3.0293097 -1.3338611 -1.9088154 1.8672059 4.6029944 -0.933839 2.954665 1.838756 -0.7249567 2.4031734 -2.8984265 -1.1755393 -1.5581181 -0.53078693 3.6395233 -1.5747505 -1.8641552 2.3806226 -1.7711451 0.5419488 1.2314302 0.8572607 -0.54999703 1.0453578 -0.73905265 1.2021061 -2.676325 0.64337933 0.52731156 -1.6854639 -1.4745964 4.2317076 2.0996342 3.4615295 1.1801468 -2.2996147 0.40962183 1.7008216 0.50200117 -3.5279927 0.6398049 -2.190488 3.9732697 -0.80359 1.2614418 -2.8854098 -0.39698362 0.18111278 0.58827806 2.1354415 -0.18165234 -0.1369417 -5.165104 -1.4296548 -1.5591881 -3.3136394 -3.47445 -1.625046 3.393201 1.4261752 -0.30998084 -3.3473837 0.27289182 1.8600252 -2.0002115 -1.3807561 -1.5805957 -0.6748167 4.82743 -1.185147 2.0201359 0.21815434 1.0344827 3.1771126 0.1444809 0.04692169 -3.1605117 -0.030320287 4.7063594 -4.5516505 2.5664573 3.6969895 -1.478965 1.9027215 1.8978809 1.0992182 -5.461409 1.0531921 5.3765244 3.2997203 -0.8389002 -1.8820244 2.2078671 3.1063867 -0.9712743 0.2308465 -0.20548923 2.3528621 5.9394913 -4.7987475 -2.592325 0.22735682 -2.4038534 0.40744615 3.5565193 -3.7500863 -6.49848 1.4637411 -1.4155073 1.0261886 2.9334855 0.16016531 0.74770474 -3.5031981 -0.96964765 -0.5706633 -1.3519478 -1.9869808 2.1286201 -1.6156536 7.9379044 2.7614272 -4.3961883 -2.2297876 0.13620126 1.6338785 3.9483404 -0.8749733 2.0973134 -1.6789675 3.6016016 0.8453226 -3.77324 0.7879485 2.604087 0.028241187 -5.9771075 -1.2261176 2.522887 1.3112402 -6.5552487 2.9409525 -0.6377838 0.4530663 4.5312543 -0.32690686 0.21425904 -1.3951491 -1.9393989 -0.8820993 5.768289 0.70059776 0.51151377 0.15749064 -0.48470613 -4.9053664 0.8723177 3.0981607 0.65620446 0.22129901 1.7455888 -2.3023474 3.2713263 2.4469209 -1.0248506 4.1991906 0.28288662 -2.227858 4.730153 -0.43475717 -2.5661712 1.0708848 0.5291939 -0.97434074 2.7105072 -4.4047556 -3.1959443 -1.2684065 -4.1349206 -0.77257454 2.2453144 0.49670777 1.8752809 0.059305765 2.9832535 5.773559 1.9842241 -1.5034509 -0.9544966 -0.0014641881 -1.1810641 0.5755089 -2.3062525 -4.124183 0.0049083605 -2.600693 -4.0320053 1.4198651 -1.7601455 -3.2916253 0.699996 -0.5210048 -4.4098363 -0.8460401 2.1032922 3.7816234 1.5297185 0.81920505 -1.2323331 0.9495342 2.4630356 -1.5741158 0.4094163 -3.2439415 -2.1144857 -2.208184 -3.1043868 1.8681533 -3.7788725 -1.8986902 -0.03461176 -1.0627983 0.75399804 0.93719405 1.4280313 -1.043166 -0.72547865 5.540931 5.2770743 -1.8330357 1.4397144 4.009094 -0.3288079 -1.2169409 -4.7971215 -3.0416226 -1.7290921 4.472069 2.529493 -2.1064136 0.040535837 0.6836027 3.587363 1.0666349 1.7560443 -0.65176594 5.4160542 -1.3771743 0.3401794 -3.3602712 2.5720844 -1.2695152 2.1522493 3.722867	2-hydroxychromene-2-carboxylic acid is a chromenemonocarboxylic acid that consists of chromene bearing carboxy and hydroxy substituents at the 2-position. It is a chromenol and a chromenemonocarboxylic acid. It is a conjugate acid of a 2-hydroxychromene-2-carboxylate.
52929766	4.5061255 12.028974 1.86604 -5.8251953 -0.4673791 -8.477825 -4.847121 4.232929 -6.850108 7.3868127 12.571933 -6.907365 2.836464 1.0611038 0.869975 -3.6234956 4.053921 6.579603 -14.616946 4.0905604 -4.2397375 -3.8132365 -1.6401217 -9.742764 -7.477934 5.5012884 1.1826733 11.221972 -5.756584 -6.730977 0.35574114 -5.11474 -3.8496373 5.819705 13.643405 7.5535884 -0.90705717 12.259088 -1.4074728 4.522927 -1.2078202 -6.6929054 -3.4909928 -4.3104053 -10.900059 2.3108823 0.2400901 2.8979447 -2.761882 5.790359 10.81942 5.3305287 7.760915 6.4459496 6.142121 -6.5984306 -0.7347145 0.8118844 -2.0425699 -5.954962 0.3445892 -11.73976 2.2957635 15.143865 3.5818408 1.217468 2.4807405 -1.6620982 6.809494 -5.4726534 2.6454148 0.25648615 -7.0695024 4.4379373 -1.2945127 3.2248878 -5.440364 9.410466 3.9387357 3.672263 -4.7529683 -0.51666385 1.7098815 8.904664 1.6190691 -0.98223615 3.5101886 2.6290271 14.125142 -8.959775 1.5469564 3.1938877 8.257019 -2.822587 -2.4419258 -0.014957935 3.4322467 -0.41828018 4.9797735 4.983427 7.2144833 3.353242 -7.3759336 -2.1552641 -9.083364 3.559952 0.08727887 0.80723333 4.7970667 9.677631 -5.7872186 0.32962 -11.361709 -3.5740538 1.6913037 1.828978 -7.5059776 5.9874234 7.220624 8.707231 14.406436 1.6708932 -4.5095787 0.54564255 8.927592 -18.720924 11.528398 15.252314 -3.4855251 11.84931 11.3407955 -6.1122546 -6.5572357 5.5756106 12.036267 -3.7819688 5.65045 1.5594548 15.071095 4.559183 -4.4460316 -0.31264684 0.9455801 5.6912603 13.119883 -18.004583 -3.8953073 13.47015 -10.66143 0.88176966 3.1575968 -0.6727183 -12.575098 2.3551164 -3.9660962 4.207401 5.439167 12.887228 17.732588 -4.296916 -12.522731 4.805735 -6.037135 -6.2872853 10.027562 -0.12763534 8.15301 9.762084 -6.52064 6.214468 3.8926454 10.07638 1.1914861 1.5780585 -1.9785743 0.63389415 16.1904 5.072517 -7.1466765 -7.5142365 -0.26516944 2.3520253 -6.118774 0.37826577 8.917875 3.3446455 -1.6990641 -0.79543257 4.9798646 6.889252 2.455419 13.69331 1.1691401 -2.0263138 1.856357 5.070325 6.502645 5.0777736 3.0565255 2.2204201 -4.724334 -0.0062285513 5.0364203 2.9290922 4.7076964 -4.8912997 0.4282581 -2.8881493 3.0843773 1.3063769 -2.9337778 1.3944662 6.2280364 -9.228476 1.6039913 -1.4104736 -1.7659496 -3.8579037 10.882111 -4.205675 -5.34377 7.9012403 -5.9273343 6.020939 -18.571463 2.195813 -8.370397 0.6366473 -5.974674 5.4827204 4.6138997 3.8740938 -3.017295 -6.0217276 2.1579685 -0.19796073 13.099968 -3.0007439 -8.634234 -5.596692 -1.4884533 -1.15801 2.9856677 -3.9607258 4.128066 4.0052752 -2.6293786 -1.1672076 -2.449964 11.107175 8.725892 1.5819886 -1.066393 1.399069 3.5302706 -4.4159913 8.390073 -7.272489 -8.532897 -3.9203053 3.892279 -5.9436727 -2.5550334 -5.059084 5.3188252 -0.17470782 5.4669757 -5.492894 8.506962 -5.059261 -4.657917 -1.2929416 1.0847794 -0.6215415 2.603432 16.061823 -2.9855924 -4.5766683 8.457621 -3.45169 -4.341456 2.6343338 -4.9068236 1.0410262 9.550793 4.5815887 2.4822357 -4.719366 7.64782 6.1526566 6.63224 -0.04082954 7.6766696 -2.684067 4.9299626 -4.308465 1.2826309 1.5875813 3.4854584 4.7928987	1-linolenoyl-sn-glycero-3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as linolenoyl (9Z,12Z,15Z-octadecatrienoyl). It derives from an alpha-linolenic acid. It is a conjugate acid of a 1-linolenoyl-sn-glycero-3-phosphate(2-).
135886637	10.180965 24.148884 1.9204339 -8.943263 6.923006 -26.024807 -8.093516 15.396384 2.2486124 15.160556 18.569345 -15.7524395 -0.22855169 13.69386 8.139315 -11.680704 6.4113417 0.90573484 -32.665497 15.232541 -21.739038 -19.307999 -17.788115 -17.284658 -18.088459 7.0965466 2.685391 15.759006 -8.536929 -15.947957 -1.4320338 1.1242157 4.789996 19.554956 19.381466 8.292209 3.3279483 15.57544 0.13401198 2.85901 -14.234827 2.537462 -2.198098 -6.9433637 -15.308789 2.2268362 14.601129 -4.389479 -4.6047516 5.5656843 23.325918 -1.5429099 14.413362 11.143375 16.045456 -1.938626 1.6908343 -3.9303496 -11.957857 -11.876595 5.1283484 -11.186262 8.283558 13.361181 -6.6469426 -1.5831423 6.612503 4.0580482 1.2044041 2.2834227 1.1104646 11.236554 -22.227257 2.6828525 -3.4736164 -1.378949 -24.229336 10.425837 12.085586 9.56602 -6.0080996 -14.744058 -0.60099214 8.569801 1.979771 -0.51688904 13.023948 9.120918 19.986357 -11.091824 -7.9090986 -7.095548 2.298377 4.958545 -9.45796 3.5191097 15.314283 -3.2234356 1.6729473 3.4691005 10.488028 -1.0753618 -14.08779 -3.5382166 4.264102 -4.4486656 -0.99379 -5.066175 6.4751573 22.878277 -20.085825 -6.8449655 -14.459639 -5.0720825 20.61637 -3.3549538 0.63186055 -0.8713865 12.935478 16.454304 20.588236 -7.2985697 -28.220049 -1.7140026 18.16126 -26.31292 34.150253 17.33439 -2.276597 21.663383 12.326375 0.87278104 -22.897627 17.802412 31.168434 3.0391197 8.193406 -4.0212984 24.91875 18.515114 -2.8657773 -6.805773 3.7669382 19.177177 31.083473 -21.418268 -6.091832 28.230288 -26.16344 4.138884 19.096352 0.15354434 -26.300116 1.2787131 -7.600687 1.6089072 20.303778 19.224762 19.766848 -18.634653 -10.815376 1.5179859 -25.631298 -9.512016 10.555645 -15.771303 33.718945 13.25846 -15.540853 -4.5114737 4.331685 8.927268 16.890043 -7.933205 4.550423 -8.651894 23.476866 10.296605 0.23120111 -1.2963067 4.922737 -1.7043793 -9.887756 -6.4549336 13.943796 -1.9085516 -5.3380327 -0.8464599 1.5822688 -3.014787 23.458937 10.3565645 3.4013605 -4.4334035 -11.21681 2.1298022 3.974902 -5.490045 -5.197601 -4.603525 -4.2099624 -17.031374 12.20049 18.669226 1.7061063 6.157542 2.621662 -4.3635893 16.874643 15.340213 4.2399063 8.980877 3.1116061 9.766006 4.998464 15.531428 -4.2029457 8.892769 8.526389 -1.3860474 2.0243616 -18.117928 -10.81567 2.3777769 -19.839083 -12.8725395 2.3113058 -4.651391 1.8167053 -6.296754 -0.86529475 17.904009 -2.8354228 -9.0919 1.126359 4.093926 14.043752 -3.137092 1.802585 -5.227182 10.707603 -6.4437957 -4.8486323 -6.5758057 10.635321 -2.687693 6.008813 -4.463862 -3.7567313 0.62464 15.22128 12.222321 7.021033 0.38217568 -5.637663 10.194711 8.035943 -20.963268 -2.106553 -10.557541 -3.0491424 -10.378616 -8.952913 1.4451165 1.3397393 -5.320225 3.9777336 7.163524 11.512992 -0.6374786 0.09936306 9.0909395 15.202764 4.82197 28.14064 -1.4302194 3.4817512 -10.131762 -2.4483187 2.3539698 1.3698229 -12.307712 -9.811191 5.118557 13.838693 -12.079305 2.278245 -6.460441 8.864229 -6.897773 18.178017 -1.982864 17.40771 -6.4214916 4.0339365 -20.724411 -2.9167573 10.6547575 6.889751 6.0868053	L-firefly luciferyl-CoA(3-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of L-firefly luciferyl-CoA; major species at pH 7.3. It is a conjugate base of a L-firefly luciferyl-CoA.
86289119	-0.35957843 3.118705 1.9313704 -1.2099464 -0.8520124 -8.028866 -1.0038098 0.73224473 3.4497683 3.2795923 3.4750915 -2.9838307 -3.907595 3.3714404 2.181849 -2.9297054 1.9809713 -2.3998685 -10.846393 3.8166976 -3.664409 -7.416899 -4.8769765 -1.0548263 -3.570259 1.2449412 1.0289084 2.9880052 -2.422064 -2.523637 -0.7983753 -2.2396574 0.37091923 4.7088957 5.3332167 0.8660934 -2.68339 5.1086884 -2.0079978 -0.797878 -4.1777434 0.7358698 2.4983778 1.0402981 -2.7996094 0.8998715 1.0759287 1.4400717 -2.745995 6.0990877 2.098617 -0.77230406 4.1646376 0.96187717 2.1478329 3.8890104 -4.115303 4.3920784 -2.2401106 -2.050057 3.667925 -2.5883644 0.083692804 3.4620066 -2.9717982 -0.82019985 1.8088187 2.4221916 0.09215963 -2.8981423 -0.022031419 0.41804165 -2.7401538 0.98850214 0.9614283 -2.7900224 -4.0715976 5.993621 1.6520759 3.1711676 -0.6629966 -2.9550085 -2.253393 1.8908286 0.04291594 -1.5968941 1.7761273 2.038923 5.0618653 -0.39364165 1.4901683 -0.13655426 -2.789478 0.88445795 -1.1090696 1.6763852 5.1201787 1.0613569 -1.5153972 0.8239969 1.002119 0.048317373 -6.301791 1.2547903 3.788434 1.4410088 -0.48989838 -0.5849807 1.0046374 2.0185819 -5.957012 2.5119975 3.422351 -2.472492 7.4093947 -1.9164842 -1.1707504 -0.036778733 1.3378515 6.4006176 4.1440306 1.0591836 -6.860067 -2.672795 2.3676238 -6.4864984 5.0202637 2.201399 -2.0824664 4.177389 0.19825985 0.71290076 -3.5005815 4.8787284 7.9485826 0.9475758 5.518815 -1.60568 6.904821 4.556758 -3.5592425 0.4561758 1.4344696 0.5437536 7.945822 -2.908815 -5.50929 6.314838 -3.010194 -0.55311596 3.439531 0.14783219 -2.9301198 -0.37167537 0.14078152 2.652199 6.3779683 2.7488363 5.7666755 -1.1474996 -4.1640277 0.26154214 -4.3205223 -0.48735657 0.9622208 -1.379795 10.31401 1.2701938 -5.4548135 -0.6835246 4.2869263 4.5504813 3.292132 -2.1113951 -2.2483833 1.3091393 6.283267 5.506951 -1.2721276 -0.74877495 -4.681521 2.3378851 -5.847727 0.89829767 1.2508788 0.8010588 1.2935169 -0.53707755 1.5423605 -0.40745738 4.408885 4.6822333 1.4148984 2.268789 0.50489193 1.149281 4.6240997 0.6995153 0.08524039 0.22213808 -0.46660215 -2.8151257 3.9091072 6.97217 3.0025444 0.3723894 0.52952963 0.7584495 2.3975701 5.385703 -0.31010753 -0.79085886 -3.8159668 -2.8804934 -0.0833787 0.62486845 -0.28643733 0.200539 1.1895908 -1.3036246 -1.615525 -2.36327 -1.5234262 4.1397104 -1.5220842 -5.544662 -2.5305867 2.4166512 2.135855 1.6721197 0.42882812 1.5864577 0.90386975 3.3496366 -1.2271848 -1.3783004 3.7603116 0.6112543 -5.763149 -3.552089 -0.5901593 -1.5075523 -3.1732228 0.09782481 2.553292 0.5729509 1.1767687 -1.9754364 -1.5004299 -1.5520378 1.3747679 1.7124097 -1.7242308 2.7249663 0.62621164 1.4882042 -0.44188267 -3.941028 -1.6098877 1.4215089 -2.1483855 -2.6767602 2.246334 1.5005074 1.3422661 -3.3365633 2.2534447 1.3533555 1.9484432 -0.17980139 1.698569 -0.6886247 -0.9979192 3.75739 7.2368574 5.6416926 1.0998484 -1.1873703 2.3032815 0.9436432 -1.7607757 -2.5661361 -1.6643021 1.5677149 6.3460755 -5.299641 -2.0591698 -0.9524272 6.701944 3.838129 5.0068054 -4.135706 9.91546 -0.5358881 -0.5265259 -6.897795 -0.38902873 -0.7716665 6.187715 2.8084903	6-deoxy-6-sulfo-D-fructofuranose(1-) is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfo-D-fructofuranose, obtained by deprotonation of the sulfonate OH group; major species at pH 7.3. It is a conjugate base of a 6-deoxy-6-sulfo-D-fructofuranose.
135405817	0.47654146 5.4446535 -4.0797157 -5.1048865 -0.7178416 -5.593243 -6.844196 5.4101715 1.2232769 1.2869959 10.576226 -12.808168 1.3304064 19.27352 7.8213625 -2.8941386 7.7634344 -0.70652556 -15.998041 4.9478965 -3.810782 -8.28627 0.9240576 -5.2118516 1.1299433 -0.07489948 -1.5062706 9.785279 -3.226704 -5.4687905 0.46652192 0.5337477 4.9706583 7.3747315 1.1606388 7.193653 0.44836774 4.365109 1.747499 -3.9672632 0.20011018 1.855689 -0.5833849 -11.429556 1.8178576 -0.7648452 11.486079 -4.0653605 4.9810905 9.909522 7.0755577 -1.6778303 2.5891767 6.9569364 -1.4740293 1.9800836 -6.308087 -6.7395396 -3.0967026 -0.4978595 -3.9387157 -3.638242 -1.558567 0.020988137 -2.9183614 -2.2608495 1.2389076 6.2825246 -2.5732386 4.642307 5.855244 -2.3303704 -2.8258 -2.5529451 -3.558287 -4.233716 -8.489417 12.361412 12.140209 9.895506 1.6334486 -5.5043793 2.4278917 2.0645268 0.017336488 -0.26828188 0.12924913 -2.756648 10.612427 -7.0311265 -3.648951 -6.0469265 -0.8099779 -1.5274986 2.372403 3.3258696 1.6319027 3.395916 -5.6628428 2.186759 -1.7852187 -13.02094 -9.557499 -1.1415441 5.9879436 0.77056706 0.1490785 -4.3558846 3.2596517 -1.346415 -6.084469 -1.211564 -2.922963 -2.8472617 9.323458 -4.754813 3.0737734 -2.069149 3.3479054 9.191931 7.089956 0.7513322 -7.521852 -6.0410466 9.730665 -8.608247 8.324695 4.414138 -4.876529 3.693289 3.9087775 1.8866485 -11.481852 -1.3329142 13.760075 6.9588633 -0.76834524 -2.492232 7.178735 13.09497 -5.178667 -4.332846 -5.8017044 6.2989826 12.322744 -8.407422 -3.4829001 2.5245757 -9.512411 0.03170452 9.707247 -3.4066608 -20.3494 3.6673582 -4.845728 1.2544928 7.395509 2.804128 -2.1886687 -10.724312 -1.3359313 0.21179332 -4.8805447 -4.3291965 10.917428 -5.292554 11.320472 7.3020372 -1.1638696 -4.6184855 -1.3453059 1.0758343 8.905199 -3.6783993 1.4868053 -2.55172 6.2253428 2.2424242 -1.7172543 5.4390907 5.1806965 -1.846807 -8.332964 -4.033053 3.4230335 -2.2126927 -8.311455 5.971705 0.030701522 1.943384 6.269833 -0.24581861 -1.0846834 -0.2693319 -8.399089 -3.0308194 0.5976943 -5.1798215 -1.6591829 -3.1131456 1.8766651 -8.760613 1.922986 3.8973055 -3.7081761 0.6223317 -1.7382601 -4.9624324 7.2852726 2.4760702 -1.5216566 10.270095 1.412446 3.1211538 3.9865985 1.2109745 0.6301834 8.344961 -1.5005479 -4.3215914 1.5806928 -12.024761 -8.435765 -2.4053051 -8.153623 -2.5947783 10.396725 -6.553636 3.1493483 -9.343256 5.586116 13.722229 4.005226 -5.2017517 -5.436192 -0.83726156 -2.326638 2.0592206 3.0444202 -3.4256372 2.1746752 -8.697085 -7.572272 -0.2636982 1.0013798 -3.2424328 5.128575 1.00476 -3.7159934 0.95596194 1.349323 8.351093 6.0161514 0.22671247 -4.4445624 -0.7442645 3.2742834 -4.4403005 1.3081696 -10.378098 0.99262273 -5.741217 -7.816944 7.8096013 -10.695715 1.9550688 -0.664709 -1.1941682 -0.93433166 6.861899 4.4217987 -2.26304 0.4699241 11.897628 11.1584 -5.4963293 6.5661497 7.0984654 2.6839285 -1.854977 -10.673907 -8.601065 -4.735422 8.895953 7.2401876 -5.921947 3.1881623 0.7597625 8.960442 1.2865952 -0.37072688 1.212576 7.797068 -4.964849 1.4565463 -6.310652 2.9179337 -1.0199968 -0.70070446 3.9316232	Alpha-hydroxyorcein is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying additional hydroxy and 2,4-dihydroxy-6-methylphenyl substituents at positions 7 and 8 respectively. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is a cyclic ketone, a phenoxazine, a member of resorcinols and a polyphenol.
440983	-2.0372787 1.6946741 -1.9415234 -0.9792156 1.2881761 -6.432535 -2.2680223 1.4043887 -0.5483212 1.3605942 4.4843903 -3.7682664 -0.63283205 4.060847 4.655192 -0.84278446 1.5965546 -0.08859932 -7.098552 2.7565773 -3.7364361 -3.0289767 1.4305967 -2.7698598 1.3941756 -1.7220279 -0.059206855 3.6852114 -2.9842446 -1.2112412 -1.9916234 -0.35374475 1.1919177 3.4211254 -0.225787 3.1683247 -0.0069427267 2.07573 0.037086427 -1.0674007 -1.3676528 0.37641168 1.1644089 -1.422307 -1.7146716 -0.60294795 5.125415 -2.4859521 -0.66879755 5.125098 2.6930032 2.2271528 2.9037962 2.2617707 -1.909996 2.9577408 -5.134162 -0.5281356 -2.6493173 -1.7022419 0.71528226 -0.8535007 -0.07175784 -0.064418554 -2.6794581 0.23616207 0.65143543 1.3657831 -0.84878564 2.960112 2.3898208 -0.9604096 0.23943757 0.77464324 -1.5726179 -3.2042825 -3.7692084 5.0024433 5.0416174 4.8894486 2.139453 -2.972961 -0.85055286 0.67276424 -0.7178836 -1.2615007 -1.7955835 -0.47398603 4.5643616 -0.7477605 0.01824542 -3.9276652 -1.8608512 1.2791088 1.1447576 1.5879569 2.7487175 -0.9789704 -3.7659564 1.2133803 -2.1948185 -2.1334338 -5.170316 -0.15436345 2.9536653 0.20890136 -2.077439 -1.9475735 1.6249695 -1.0780908 -5.7400045 -1.0450373 -0.17845118 -1.865994 3.2294393 -1.3562123 1.7152796 0.49372754 -0.79911166 5.563735 2.249524 0.11454697 -4.236296 -3.6718056 4.747891 -1.8865759 3.342773 0.92151725 -1.431584 1.7463869 1.7940128 -0.24511239 -3.036701 1.1196003 3.5482225 1.8528452 0.7649621 -3.946433 1.7050642 3.067599 -2.9840262 -1.1731316 -0.22063306 1.4593806 6.9458885 -2.1037607 -2.6152158 1.585973 -2.8696728 0.014671259 6.003225 -4.0328236 -4.5651712 0.06676865 -2.0077453 1.5727141 3.1617463 -0.37869513 0.028370038 -2.6130276 -0.38346088 0.20804465 -2.6901703 0.42874599 3.220065 -2.1308107 6.6816835 1.5069884 -2.3996675 -3.3523078 1.407974 0.81752145 4.1494684 -0.9404347 0.77979755 0.4244524 3.980527 1.8362327 -2.9458919 0.6881819 2.253408 1.1924273 -4.4732804 -0.7744506 2.2912815 0.3838883 -2.505563 1.5884267 -0.14731045 0.804766 4.1586537 1.4284902 2.0026474 0.79369676 -3.4220502 -1.3432921 3.7435389 -0.7690337 -1.3622577 -1.5594028 -0.22043383 -7.2753544 3.644487 3.1543736 0.65676844 0.71170866 -0.1930039 -0.075641274 3.7237923 3.4344928 -2.0637722 3.7167687 -0.7214229 0.9593502 2.6383667 0.21476957 -0.798407 0.7628192 -1.4710486 -2.714714 -0.3633905 -3.6692014 -3.2297761 0.12170807 -2.4368951 -2.310613 3.0274122 0.54627514 2.0543637 -1.4500574 2.0678372 5.599342 0.47526547 0.5944312 -2.0755274 0.2541923 -0.747607 0.36621982 -1.4905446 -1.8773502 0.10028972 -2.8516648 -2.0551908 0.61676747 -0.2999911 -0.593982 2.9205365 -1.7517661 -1.4267259 1.2235972 -0.05493911 4.230882 1.8550555 0.33141187 -3.246836 -0.75746554 1.1490934 -3.286994 0.50033855 -1.823569 0.2612745 -2.9271522 -1.1338322 2.0954564 -2.827749 -1.8225348 -0.029151246 2.0563805 0.39817312 3.4043972 2.267792 -1.479424 -0.014381044 6.6996007 5.49065 -1.3999991 2.0747964 1.6476756 2.2432265 -1.5560424 -5.0856943 -3.5935063 -2.6764722 4.026246 5.3712735 -4.362882 3.8529992 -0.8162406 4.7908587 0.80198866 3.006514 -1.3164061 4.3965497 -1.0805475 0.062016234 -2.430154 1.0726918 -0.24589027 3.5397017 1.6162118	2,3-dihydroxybenzenesulfonic acid is a dihydroxybenzenesulfonic acid in which the hydroxy groups are located at positions 2 and 3. It is a conjugate acid of a 2,3-dihydroxybenzenesulfonate.
90477754	-5.4933543 5.06849 -3.9664125 -2.3821237 -3.746943 -11.364689 -10.586719 -0.3230378 3.0683951 0.80225927 16.673012 -16.476679 -0.56849 28.15294 12.861423 -1.9779736 14.677663 0.29897478 -25.947416 10.838348 -3.0264134 -11.392223 2.523311 -6.480352 -0.34051222 -1.7875395 -3.4588609 19.065945 -4.17968 -4.986391 2.6063626 -2.847749 8.867043 10.366351 3.6090722 7.8914733 -0.6010715 5.3948083 3.113119 -5.751077 0.2389432 4.972495 -3.703485 -17.348436 8.055636 -8.060516 14.310856 -11.592197 6.74103 9.955816 10.933316 -5.5239816 6.806228 9.481337 -1.0720936 7.7337704 -11.161705 -6.832398 -8.202202 -5.348298 -3.7849152 -4.531629 -7.759685 8.31301 -1.7280672 -7.097579 4.561117 7.9195776 -0.9026008 8.055637 4.771039 -4.1443977 -3.2631378 0.89856154 -3.2354982 -6.0855665 -12.993083 22.503466 16.602203 17.994455 -1.4526055 -8.804975 -1.1628244 2.155322 2.6814835 -3.0216084 -5.092011 -9.117104 19.705587 -7.3351965 -4.463017 -7.6358542 -0.22399859 -1.145105 4.6098547 6.7263336 4.7504416 3.9713514 -4.406883 -0.0076911002 -0.49888462 -18.55827 -14.089751 -3.1290705 7.804915 5.370755 1.1673872 -13.277463 4.258732 0.11425211 -8.728168 -1.2674338 -6.0426292 -1.7390991 15.365049 -5.4753137 0.6497179 -5.0675664 6.3601766 11.39231 9.940937 1.261158 -7.495384 -3.2493308 15.050382 -15.741259 12.585154 7.015285 -11.388173 6.923852 4.42773 3.0290282 -17.086525 2.2882643 21.755209 11.448888 -1.5508744 -2.6508353 7.303845 19.67486 -9.233008 -6.139679 -8.243824 7.7387986 15.345704 -11.423892 -5.1775064 0.12816702 -10.705872 0.2868509 11.9578705 -4.100255 -29.297556 6.4667525 -5.8422985 6.2970695 11.447738 1.6396171 0.22359598 -14.583079 -8.369445 3.107214 -3.7118528 -6.3287463 16.681507 -7.7409787 18.096952 12.24276 -7.337924 -8.944118 1.1579684 6.464013 9.194175 -5.219186 2.4151514 -2.8582792 6.348439 4.530611 -5.8119025 5.689417 6.2273116 -1.7328706 -14.398354 -7.2732997 6.4269423 -6.684559 -14.626654 10.01089 2.0576987 3.8477542 4.6393695 -1.8968388 2.3249583 -0.61909056 -8.674977 -2.4789493 6.2170916 -8.245829 -1.674438 -2.2764173 5.2526035 -10.499424 4.135904 6.7444954 -1.1235397 1.6717539 -2.0216575 -3.5450318 8.558812 4.8024416 -5.0031543 11.172719 -1.7850693 -3.4566638 7.382532 1.5052325 0.30246955 11.203199 -2.1059341 -1.906059 5.808805 -15.83379 -8.076821 -2.3098996 -9.075249 -6.722546 14.250121 -6.5212817 5.173273 -9.423224 9.405939 17.687431 3.767632 -6.1955104 -4.7313457 0.43046814 -3.586254 0.23740587 -0.064195186 -7.376519 0.2870372 -10.242285 -10.1384 -1.2623402 2.2262087 -3.2712183 7.322948 0.99992466 -4.43781 -0.82690644 0.65978533 8.964725 10.317848 -0.16513313 -7.1157756 -1.6396124 4.443092 -9.791912 5.287132 -10.878604 -2.6085165 -11.441075 -9.685649 9.582156 -11.84999 1.776177 -2.4124293 0.84836954 1.187109 7.821097 9.271554 -8.852398 0.8383475 20.591724 17.37116 -3.827417 9.778944 10.94306 5.553307 -4.9361863 -22.786858 -12.635703 -15.051494 13.622998 12.43362 -10.654979 5.3194313 0.773462 15.2447 1.6286502 1.3756735 1.1296594 18.058767 -4.785405 3.1246011 -8.856989 1.68417 -3.1652021 5.102757 11.904729	Fonsecinone C is a dimeric naphthopyran with formula C32H28O11, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic hemiketal, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.
53262345	8.693676 11.246002 4.1350665 -27.839813 7.4639196 -17.549448 -8.702661 23.209307 -22.156822 12.222854 16.948189 -39.674904 1.8143321 -10.569047 -9.024512 -13.060577 -11.961621 19.609653 -32.29911 -3.851526 -25.075338 -14.805324 -2.2894998 -53.19322 -10.139358 36.171513 2.3738 33.278824 -22.07862 -18.364317 6.286224 -18.356209 -4.256431 22.710644 25.847042 21.146404 -25.493937 53.76858 -14.559125 28.485744 -10.765506 -38.46653 -1.9025636 -6.504687 -38.349445 -3.617502 -12.129351 13.474746 -2.3500419 28.056915 25.591728 13.564326 20.444223 20.67589 19.517061 -28.840902 8.367802 -3.00988 4.413626 -11.489045 -9.679487 -44.95872 4.798462 50.971825 26.128843 0.7245891 -3.1500635 -3.018766 9.204653 -10.263175 -3.236331 -7.1013703 -16.409502 23.607746 -7.285169 0.9409853 -1.4757137 22.844862 4.386276 5.379956 -28.811749 -5.9271054 3.3533065 27.990475 9.684674 -5.3642874 17.059477 10.751558 49.666138 -21.993797 11.070455 24.510052 21.585052 -7.4253793 3.4632385 -0.9779254 1.0260699 0.34783277 17.540728 32.08247 21.607937 20.289993 -20.392738 -3.2446795 -30.900255 20.87283 3.4063776 10.991255 13.198481 36.96208 -17.898762 22.082897 -30.193842 -4.8436646 7.6254992 -7.676034 -3.8365939 15.628851 25.615768 39.398476 43.280926 19.89956 -31.918892 -0.4742613 12.117996 -53.900566 26.708818 41.79992 3.3486683 19.15068 47.13308 -27.879501 -15.004121 14.448181 24.624687 -12.366307 19.80399 14.092341 51.290085 -9.334513 -29.86354 5.1424394 3.225552 20.088713 40.395702 -55.698467 -20.599874 39.618244 -29.154278 5.407167 10.331898 -2.7011359 -25.533634 12.454407 -19.979261 13.248202 23.45105 39.530567 53.035408 1.399781 -34.491837 8.386911 -22.399626 -31.203226 25.744131 7.6030216 21.374973 35.61651 -14.782348 27.764101 11.493032 34.666798 -7.5453243 2.8087132 -12.002284 -5.6850414 50.64336 22.679028 -52.72137 -55.64216 5.2314053 6.254765 -17.579508 6.1540003 29.601757 18.586443 -6.021965 1.7018287 25.2159 39.574688 9.009194 48.292946 -14.727211 -5.067147 -2.615247 6.69286 -0.23404622 28.796158 21.57661 6.110702 -26.302921 -1.5121431 14.435083 12.856465 8.902213 -34.629505 3.3904 1.138786 0.43846786 1.226012 -12.763276 -6.3102207 19.483984 -35.107224 -0.6196866 -3.3334246 -29.845352 -4.941207 32.829502 -17.4423 -13.479416 17.72214 -19.137135 16.098888 -71.577065 6.644654 -21.775328 0.8612748 -28.394289 34.96099 -1.0364006 7.0941043 -23.568638 -15.105439 4.819562 -0.17982012 42.659325 3.4799347 -14.387029 5.908038 -7.6231394 -14.708795 13.254013 -8.781128 13.648813 15.466364 8.720251 -12.977776 -16.88449 26.155 23.52593 -4.630602 -5.6431975 14.046354 3.260362 -9.972054 21.252565 -30.380896 -28.719843 -12.646557 4.0526056 -20.640911 -2.074838 -15.247048 20.160995 0.8307433 3.4698143 -29.136473 30.249737 -12.498312 -21.280338 -18.669165 -0.15348658 7.490356 5.27334 40.13994 -16.386377 -18.586433 27.31859 -19.811699 -22.110119 -7.323008 -11.97234 -9.895598 35.20323 13.194439 2.1698768 -0.18293764 25.702847 22.57562 29.843739 8.773853 23.65492 -3.0316994 9.011719 -32.42453 23.047457 -4.192438 16.465048 21.884281	(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R,21S,22S)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.
91851927	-6.730064 13.215205 6.4467974 -4.360907 -3.6046965 -35.170715 3.5686774 -1.118551 17.864347 9.081931 3.1262655 -8.770773 -14.682555 6.0116134 6.8260036 -2.6365807 10.201657 -15.539032 -39.6593 20.787561 -11.198248 -31.030882 -21.33527 -10.685506 -12.303345 4.3114305 8.844976 13.033125 1.7764517 -13.790413 6.068589 -8.402815 3.3167624 17.469233 26.9156 4.1604004 -10.129635 19.135515 2.8527079 1.889248 -18.30182 10.196165 0.64843076 0.3231672 -7.5679946 -0.41734365 -1.8434602 14.524526 -6.351422 35.696033 15.855986 -5.13437 18.096527 6.8924966 24.852018 1.5389295 -4.033808 21.945286 -5.967673 -6.074218 11.682723 -14.12499 5.564663 14.297688 -13.732897 0.19960672 13.019213 5.8860884 -0.22017972 -10.966036 1.8637027 8.813846 -23.028801 4.7118974 -1.6255811 -10.347995 -29.376432 17.90551 1.9836571 6.1508155 -20.24513 -14.677833 -10.051849 7.218693 12.665005 -8.555203 14.929383 6.12351 17.917435 -2.980612 -1.863615 -0.29336035 -0.7608036 10.786929 -4.3959956 -1.511367 15.782822 3.2530572 -4.105713 -7.3624735 19.07648 -2.625015 -25.589563 -4.7575145 14.354679 3.9199805 -7.962716 3.6336725 1.9037545 13.173778 -14.116588 7.3776803 2.4111006 -2.6666276 26.417795 -17.213089 -7.974732 12.507611 17.960276 15.325187 12.80881 7.0721984 -19.755404 -6.747334 15.558193 -30.92531 28.699183 19.02901 -20.548853 15.614877 1.1000217 12.611172 -28.935947 31.084938 37.714497 3.8593466 5.37697 -5.4796877 36.31577 23.609613 -13.252148 -2.2359684 5.0474253 11.463998 38.290318 -20.95633 -13.176508 29.822474 -20.34126 2.3399491 9.681381 9.272997 -20.866634 8.841181 5.04331 7.6914597 33.892006 19.770914 35.96906 -8.792636 -33.794197 -1.4102999 -18.037258 -2.3518698 8.4094095 -6.1683397 47.79424 13.507652 -23.173042 1.6603744 13.152075 19.847843 17.078974 -4.0603027 -7.506383 0.28530693 31.52042 29.231596 -8.528748 -6.5545397 -16.733938 1.1632217 -19.42507 5.167233 3.4233818 -2.9822185 2.0108824 -10.443078 9.468935 0.6124997 15.1723995 10.750198 6.9110622 8.15786 2.8373756 13.166448 8.625281 3.5117755 5.7985454 3.3575215 -0.55279344 -1.0347185 10.215198 23.641113 9.327495 -2.39929 1.2360344 -0.707933 1.0015928 12.987722 6.6338415 -4.2948656 -11.317696 -4.8290133 -5.29338 15.197306 -7.093733 -2.0288453 11.384052 -7.407942 -1.6464609 3.2460263 -5.236947 19.743252 -12.974976 -14.220955 -16.121672 11.248486 2.578825 13.260663 0.33381802 5.4937506 1.1457124 0.42887807 -0.32089776 1.2072022 15.411903 -0.41319606 -26.92283 -14.422283 -2.0406475 0.6660425 -0.9962556 -6.134752 15.039549 1.2938478 1.2269541 -10.527993 -7.628268 -2.1046538 10.226979 6.679966 -10.080556 11.1977625 8.399881 11.4207 2.9521713 -23.267744 -9.077931 6.1581416 -10.387057 -13.656329 3.8461423 -2.48133 3.3632302 -6.1550474 12.636031 11.099487 21.038858 -8.215206 3.2466035 1.8842217 0.3874163 4.005911 27.04706 24.199734 -5.5608034 -11.589814 11.31816 11.746087 -2.9194443 -0.2714001 6.3460755 2.1065543 18.36499 -15.849642 -10.507072 -3.1343114 21.531635 4.5204926 15.27425 -15.785291 33.730633 -6.432894 4.6211243 -32.63718 -6.2602663 -6.714148 17.178305 9.729813	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc is a linear amino tetrasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-galactosamine residues in a (2->3), (1->4) and (1->3) sequence. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
56927788	-0.74430007 9.464741 -1.8109918 -5.8400254 2.0838714 -9.938002 -4.9256897 7.290968 -4.9622483 4.015381 7.686273 -7.259152 2.828147 1.667933 2.3408978 -4.417825 0.9993383 1.0181106 -9.808692 6.107486 -9.105594 -6.542884 -2.8126156 -9.81982 -1.9709729 1.0186907 0.7554676 7.160829 -4.7876096 -8.197706 -3.75681 -3.6520064 4.2032695 5.282245 1.0864645 7.5497794 1.5550165 7.1195087 1.863138 4.8394213 -5.3420434 1.3376129 2.2985625 -3.3484006 -6.905769 -0.4127905 8.56009 -2.7494738 -5.4521713 3.1018476 10.574489 1.1099099 4.949539 6.286208 1.8359071 -3.5052302 -0.23155205 -3.925304 -5.979031 -0.866275 1.5504426 -1.051891 1.7634656 2.591688 -1.9020396 5.490753 2.287712 1.1497436 1.0006492 1.4311469 1.3586112 2.9636493 -4.3319154 3.7459009 -3.7319121 -2.818664 -5.2750854 4.313645 6.8847256 4.9723344 -1.3448293 -8.275572 -1.4604042 1.7011822 0.57533795 -3.9158044 0.58272356 1.3173227 8.189732 -1.6918873 -1.357863 -3.53629 0.30278125 4.074422 0.47693834 1.5911499 5.2217846 -4.5464296 -6.408086 0.99798316 -0.84359384 0.3654983 -6.9813757 -3.7942202 -0.44975352 -0.62940013 -0.49960077 -6.248564 3.6040323 6.3226013 -9.001354 -3.533257 -5.8402057 -1.4137392 3.4470034 -3.004943 1.9269938 1.5416276 0.71531725 7.7778444 3.3462062 -1.6338462 -8.757008 -4.735019 8.937149 -7.1458387 8.033311 10.465583 -0.41079387 3.368767 6.5165687 -1.4618846 -8.492353 4.5701165 5.64212 1.5718143 -0.83474785 -7.254446 9.667817 3.567451 1.097909 -0.23504548 1.0391841 6.8980007 14.023351 -10.499543 -3.2819114 9.300773 -7.6834126 2.296024 10.525983 -5.64589 -11.45838 0.17624387 -1.7028084 0.56225437 7.1054053 4.1067576 4.8470426 -6.0207577 -6.710552 -0.4928 -8.409589 -2.4967394 6.2616434 -6.4697747 13.637252 6.602469 -8.5651455 -3.7500494 1.8657681 0.9421692 7.2349424 -2.1679614 4.733544 -4.311044 12.605841 3.0666237 -8.088174 -1.6267389 8.192167 -1.6541538 -7.501839 1.0109265 5.3091283 4.335179 -7.7893353 2.9822955 -1.3075942 1.621877 11.098451 3.3734899 -0.17808193 -4.759869 -7.6765623 -0.7343512 5.559451 2.6505187 -0.24270329 -2.507199 -5.814508 -10.8875265 4.83531 5.964875 0.6375936 -0.14895403 2.1270204 -0.9553974 7.206405 6.9247217 -2.300126 8.355692 1.7702403 1.1714375 6.622155 0.0011729896 -7.4777446 1.811919 3.4539852 -1.6631341 2.1702435 -5.1411376 -9.916976 -0.4189823 -9.311239 1.3521492 8.340354 -1.7578077 -1.6256834 -2.5265281 -0.26002422 10.088783 -1.6731042 -3.3994 -1.7703395 1.5185549 -0.649201 1.360106 1.0300976 -0.26603103 2.6957178 -5.3181934 -3.4614158 -0.48059437 1.2852538 -4.3795986 5.5568595 -1.069552 -6.8497257 4.4897594 4.5117526 7.1101484 5.9698806 -1.0997473 -6.4329743 -1.3886993 7.3937507 -6.050931 -0.8172437 -9.055004 0.6889687 -5.446657 -3.391476 3.344886 -4.517233 -2.0866566 -0.14336687 0.93687654 4.5905232 0.93227965 0.08203429 2.1917095 5.928064 7.1329846 12.059208 -2.5967417 2.9267921 2.4764864 2.6624975 0.08596462 -9.01994 -7.2368655 -3.767569 5.0930853 7.0645986 -3.31452 3.575272 -1.3368312 5.93032 -0.9731873 9.010182 -0.6242107 7.466585 -4.0182676 4.444234 -4.671703 1.8850523 0.98603433 4.2377295 5.5046487	5-{[4-({hydroxy[(4-nitrophenyl)amino]phosphoryl}methyl)phenyl]amino}-5-oxopentanoic acid is a dicarboxylic acid monoamide obtained by formal condensation of the anilino group of P-(4-aminobenzyl)-N-(4-nitrophenyl)phosphonamidic acid with one of the carboxy groups of glutaric acid. It has a role as a hapten. It is an organic phosphoramidate, a C-nitro compound and a dicarboxylic acid monoamide. It derives from a 4-nitroaniline and a glutaric acid.
71668393	5.3231454 8.8971195 3.8613799 -9.273155 6.4623213 -9.218695 -4.069198 8.706823 -6.2919416 5.232875 11.923098 -11.7722845 2.6381884 -0.5542301 -1.8368009 -7.92325 -2.3971026 7.5797157 -17.902115 0.71323633 -8.525074 -8.008238 -0.5408854 -15.826018 -7.2927523 10.316219 -1.0883998 14.4832 -9.471218 -11.569121 0.28473637 -8.5646105 -3.296881 8.36396 11.624587 9.310902 -6.267797 23.14721 -1.8249034 9.835361 -6.152508 -10.287706 -3.3240461 -6.8114915 -17.217386 0.9199182 0.3534023 3.0660045 -0.58374345 6.4416976 13.894164 2.8033748 10.1631155 5.842299 10.677895 -11.450305 2.6335409 -3.2267697 -3.168723 -6.484209 -1.6989456 -16.233423 4.2496395 18.121662 6.8384137 2.98332 1.1063453 -3.7804904 8.5603075 -3.3204648 -1.0752499 0.49412867 -9.733373 9.798399 -2.250015 2.2847555 -7.658005 8.861425 2.4334207 5.6257777 -9.028222 -2.8034818 -1.0414165 8.750682 2.2507749 -0.50602674 8.447224 7.458009 19.289352 -7.8846474 1.0349834 8.61022 9.541568 -2.146987 -2.4001756 0.9343529 8.243247 -1.3327379 10.314211 10.195873 9.322123 7.1698484 -5.996729 -1.0525663 -17.061024 5.3962913 3.1485357 -3.8514602 5.985417 17.312582 -9.310237 4.6198535 -14.729987 -2.0206604 5.917071 5.6024446 -2.9913166 4.843106 8.905132 11.360049 18.850416 3.0675488 -12.76431 -0.7496269 6.3096004 -28.110899 16.206009 19.604477 3.554637 13.372956 16.741505 -10.03896 -8.471361 8.385997 12.233071 0.09952011 7.830397 4.9958663 22.417091 2.2809825 -10.094611 2.0426843 -0.9897318 6.614602 20.042952 -22.85382 -4.1342783 19.156797 -13.403933 2.7650023 7.108 1.5003431 -14.91491 2.7773106 -8.267403 7.6044087 9.169368 18.193727 24.78202 -2.672097 -15.62958 5.8627105 -11.498432 -11.904218 13.158923 -1.6462692 10.571449 15.502322 -9.621081 12.156713 11.643707 17.174963 -0.876879 3.0430744 -3.7902641 -1.9121432 25.80962 8.441839 -15.6452465 -19.374947 2.5131946 3.174797 -8.7617 -2.3392808 10.945801 6.4120197 -5.571134 3.579593 5.999142 11.596233 7.071815 22.500605 -2.3468592 -2.0665312 -1.1661109 -0.3336689 2.38793 10.68739 4.906313 2.7992644 -13.1168995 -2.9986126 5.397562 6.39054 5.4351354 -6.769845 1.5596685 0.5515509 2.1985195 5.1110444 -7.9216723 -3.010416 5.377378 -12.05043 -2.6715841 1.5221605 -8.892743 0.3431893 17.142235 -3.698102 -5.422143 8.891078 -9.360889 6.34716 -26.145428 -0.07280502 -8.456777 0.6563446 -7.1213355 8.475275 4.3609037 6.450219 -8.562007 -10.386231 4.1249757 2.019181 19.292963 -0.9881932 -8.807611 0.66093326 -0.29308286 -1.7242728 6.0838866 -5.9743114 6.7932887 2.9352407 3.1584384 -1.9832629 -3.7139487 9.80299 6.918636 1.9258779 0.11266498 0.40532357 2.3040335 -2.540629 8.015784 -11.592983 -8.927188 -7.1764927 5.4579687 -8.848118 -0.30784464 -9.109881 13.903398 -0.6552911 0.25679493 -9.205105 11.071399 -5.775032 -7.8869348 -3.6508749 6.9263043 3.0310338 6.1803718 17.550894 -5.5315695 -10.184275 10.098937 -5.6038103 -4.0839186 -4.0463433 -7.177717 -2.3888154 13.039366 5.1096807 5.560404 -4.86053 8.005589 4.956902 15.409189 5.529867 10.7542095 -3.7078505 8.983697 -12.971864 2.0989287 3.4104772 7.07616 9.851701	1-palmitoyl-2-capryloyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 24:0 where the acyl groups at position 1 and 2 are palmitoyl and capryloyl respectively. It is a phosphatidylcholine 24:0 and an octanoate ester. It derives from a hexadecanoic acid.
6436219	5.7667055 8.194954 -5.307095 -0.14472735 -4.4883437 -3.5898538 -8.081674 -0.23990875 0.016661659 8.097244 2.5894392 -2.2011607 -0.43096545 12.184557 2.0134604 0.2899237 8.665456 0.53362274 -8.967155 7.550695 -4.9636703 -9.979099 -9.322149 0.23772053 -6.539293 2.7989628 -0.10228217 9.354248 -0.025439143 -5.699508 1.3487861 -1.1677287 0.92870903 8.492522 10.0350275 -0.53105175 -0.39819705 3.259662 -5.1900387 -1.862404 -4.1142025 5.079629 10.531201 -0.46745348 -0.29719633 -4.413616 2.9452567 -2.8575385 -2.103781 2.7458825 6.4671316 -4.5865593 5.8519692 -1.3190875 1.1236726 6.247545 -1.2985748 2.7376235 -2.8091853 0.038886905 6.500779 -4.04485 -3.085759 10.753928 -3.5164437 -2.059539 1.586578 7.946344 0.0110702105 -4.3003774 -2.6090388 4.4873834 -6.1446633 -3.5854936 4.953348 -4.455549 -3.3094602 9.834591 6.1813602 6.2098966 -2.6250792 -2.5567038 4.714714 8.211742 2.143548 -6.283017 5.6432166 -5.390207 13.3084545 -6.812018 1.2358422 -0.6413438 -2.7085092 2.4184506 -6.7651234 6.9048023 -1.5173466 0.42035714 -3.8149433 -3.0848172 1.4661436 -10.847352 -9.4458275 -1.0217189 11.826664 2.3244946 -2.008475 -6.278353 -5.242524 6.297497 -4.8650928 -0.48786548 0.85247463 -1.7670485 10.221287 -5.040027 0.6032759 -1.1323965 6.348278 5.146708 2.0263648 -0.3064782 -5.7311907 -1.8427728 9.566905 -12.658475 11.721331 2.5777688 -2.8937325 9.883862 4.7984366 3.8256574 -11.301314 4.7591066 13.91694 1.8542168 5.574929 2.9218774 4.085863 9.705828 -0.41323814 -1.4574732 -0.975982 4.5794864 3.5031874 -2.081557 -5.092153 6.6783886 -6.3832383 -0.47095117 -0.9182189 -1.0278535 -9.917294 1.9150352 0.61091197 -3.877394 8.514707 3.6202805 2.8263988 -7.207799 -5.0606527 0.38632125 -9.255162 -2.4524586 -2.6325073 -3.2705355 10.778515 5.0449243 -6.9182444 -5.7751193 -2.6323292 3.627919 4.6195 -1.0917209 -1.8096057 -2.315919 0.34901133 7.2997737 0.06889971 5.4614863 -1.3488103 3.0404544 -7.2066736 -1.7783394 4.22852 -3.6600523 -4.3604074 2.6847823 2.1283216 0.1508016 8.164025 4.1990485 2.6907852 -1.9439973 -0.22551763 1.2841315 5.532426 -0.77631366 1.2002877 3.782144 4.3565 -4.5118833 3.498221 8.049232 3.638678 4.171457 3.2087781 -4.855539 2.5017862 5.107162 4.6270585 1.5894604 0.50798607 -2.7583816 3.451042 3.1742706 0.52522147 -2.7351987 -4.230718 -3.1848702 5.3296857 -8.89427 -1.5766486 -1.2185447 -4.4273815 -7.7273593 -1.9096954 -1.7440052 -0.8342975 0.030495375 1.2832832 0.37378877 7.246879 -2.2559361 1.7052413 1.4429417 1.8389108 1.3844036 -1.240476 -7.611765 -2.696957 -6.372774 -6.9400973 1.6547163 -3.7792802 -4.5666375 0.9524183 1.3107438 -4.6984034 -6.4263787 5.458478 3.8130808 -0.99526405 5.0560417 0.9153406 5.8435225 7.472305 -4.8212547 -0.15903017 -1.4438411 -8.2254095 0.23682658 -8.238044 -0.35253218 -7.97578 -4.9236355 1.980887 -2.387166 4.3410497 4.1349816 0.1304836 -0.37090665 -4.0365195 3.5144558 5.597429 -5.572789 1.3708715 1.3510406 -3.2671022 -4.246325 -9.631491 -3.8078277 -2.1538281 6.0634956 2.982507 -8.2313175 -9.020864 0.9812093 5.842289 3.5453086 -1.3503481 -5.091704 13.044953 0.20024377 -3.0532238 -12.452413 4.498254 -3.7821805 -1.8915564 5.8411393	Latrunculin B is a macrolide consisting of a 14-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica. It has a role as a metabolite, an actin polymerisation inhibitor and a toxin. It is a macrolide, a cyclic hemiketal, an oxabicycloalkane and a thiazolidinone.
16129621	-10.1435995 21.958136 -21.565453 -12.493214 -3.2961614 -44.210365 -19.759663 11.687643 21.184711 2.5756185 38.562458 -40.376907 1.8790051 61.788853 34.89557 2.0614464 46.001575 6.7498302 -81.355804 25.785791 -9.542263 -53.722744 -6.7230825 -22.969927 0.79845953 -6.6338406 5.662832 56.97654 -7.811222 -12.751153 6.4293976 -14.78069 25.380516 31.099943 20.755875 18.645914 2.4619405 13.343529 7.1976132 -17.374027 -11.387949 5.947414 -5.496749 -43.789898 12.678431 -22.76218 40.544655 -24.194044 15.341032 49.542114 36.467373 -0.14952973 22.822193 27.27413 -2.5188382 23.009115 -44.77422 -12.643212 -13.143567 -7.9203577 -12.489123 -24.328262 -15.391382 16.095188 -10.461721 -7.8720584 23.050503 28.366173 -10.124413 33.74712 23.262697 -17.690573 -1.4664564 5.6139402 -6.9727798 -30.442276 -46.764404 64.391396 51.853893 50.96346 -9.324166 -28.978848 -0.49846947 4.502176 3.2473936 -13.172452 -4.04209 -20.362377 56.873577 -21.012724 -8.01436 -24.124771 -12.742871 2.210015 1.3038169 9.357507 17.770233 4.3939524 -25.19059 -6.7235775 13.719788 -50.12325 -59.78324 -13.785075 36.578316 9.952038 -11.533028 -15.178251 6.0924935 -22.015425 -22.508417 -7.08456 -0.25837263 1.536786 46.54178 -21.661282 -8.834544 -17.422636 25.3814 42.332115 28.292576 5.206243 -39.18433 -25.069603 48.399967 -40.502388 43.14896 23.41907 -35.143818 19.161877 7.526004 11.479709 -54.155064 4.861313 74.55022 35.42026 -3.3901978 -17.44361 30.886826 52.44805 -20.04625 -19.093636 -13.348479 31.286434 45.37109 -34.121487 -18.838772 8.442381 -44.647987 -1.2819763 49.0753 -11.593285 -91.86783 21.276384 -13.739683 15.425542 52.85438 12.694305 -9.535973 -38.025486 -28.394932 10.4434395 -11.287208 -17.798 37.585033 -26.1462 84.519226 31.744661 -22.151651 -40.738903 -7.8022037 13.431351 42.155727 -15.291876 -6.724593 -0.8622759 23.5021 15.026677 -14.015619 31.68723 5.7674093 -14.733452 -61.65938 -23.091284 17.258589 -20.11275 -23.895853 18.78017 10.247614 10.095439 19.600061 7.550604 8.6358795 11.112844 -42.174313 -0.5019154 27.766502 -20.5111 -0.26445815 -5.3124037 7.692313 -47.76936 18.23297 33.96538 0.3429351 -7.8344502 -2.6839612 -15.2239065 28.913452 9.499037 -2.4054973 28.717873 -6.2106614 -18.011053 8.424428 5.371926 1.5945629 16.285692 3.757813 -19.558132 10.669535 -43.151833 -24.075258 11.861832 -31.593143 -18.377441 24.724009 -17.226503 12.990107 -24.716267 31.616415 34.360264 19.23221 -0.028100193 -19.947632 5.31571 -5.298439 0.14497027 -3.7239947 -27.913103 -6.0779223 -45.406193 -41.177864 -0.5461854 26.8246 -15.099343 15.986781 -4.319176 -7.94441 -0.052837983 21.192825 40.327446 7.737862 11.222438 -12.58508 -5.726915 16.661852 -43.906837 4.6455417 -17.53675 -3.405793 -39.374084 -19.485632 14.254898 -35.444008 -0.6528267 10.63203 9.921389 17.023493 25.79229 24.323563 -10.362073 2.2817485 63.576088 54.84657 -4.074712 30.5265 21.454153 9.8076515 -5.809252 -64.83937 -34.547283 -28.461359 38.562183 44.74214 -41.93517 -2.3099291 -9.574125 46.76701 7.088445 4.404435 0.9276398 50.47566 -5.7094736 10.724383 -44.429737 29.846872 -24.498615 15.753447 26.06054	Agrimoniin is a dimeric hydrolysable tannin in which 2 moles of potentillin monomer are linked via a dehydrogalloyl group; an antitumor tannin of Agrimonia pilosa Ledeb., which induces interleukin-1.
11631564	4.871362 11.005949 0.8482323 -6.0439653 -3.5857503 -6.6538253 -7.975394 0.8058215 -12.526257 8.889466 14.9538145 -6.794716 5.8412185 4.3773627 3.5502195 -4.169897 7.585712 6.296367 -14.885841 4.8317814 -0.87342787 -2.5791156 0.46840766 -8.772425 -7.435974 5.218763 4.502314 13.193513 -5.5095468 -7.0908346 -0.46969247 -5.6232486 -5.156917 4.975575 16.282755 8.99141 1.0654432 7.477352 0.19438213 5.4802613 2.9321988 -8.320069 -1.9694078 -0.54621494 -8.770514 4.3512373 0.054656774 1.6060702 -3.8119662 3.4118125 9.120752 7.252355 7.2755117 6.605368 1.4011234 -4.93858 -3.2720277 2.199132 1.3373928 -5.8348703 1.2929485 -9.851449 -1.2298197 11.991524 2.1980622 0.90814936 3.7887924 0.1919176 5.411159 -12.337861 7.0767 -1.4687312 -5.143422 0.29666856 -0.94344425 4.072139 -5.103978 9.445656 5.158941 3.6243117 -3.5658193 1.7481205 3.54728 12.771846 2.4010227 -1.9036653 -3.9386015 -2.0749521 11.228503 -8.751451 3.2263162 2.225985 9.310139 -3.0785098 -2.7606456 0.92384136 -2.016652 1.1249105 -0.56717205 3.1514165 4.8478594 -0.44049543 -6.6693935 -2.2544894 -6.8812566 6.5969534 -2.954053 2.3514705 4.755351 6.690902 -5.505563 -0.70353484 -13.03604 -6.9956203 -1.9277698 2.3674495 -10.153577 9.841879 6.5224276 10.277378 14.301849 -0.45025364 5.8900824 2.2760978 11.199738 -19.90865 10.637461 14.627041 -7.4001603 10.952066 10.242928 -7.0797887 -5.021857 1.8638395 9.243125 -6.4890885 3.1772745 -0.48622817 12.739199 5.0883904 -1.7807711 0.202266 4.3772182 5.6754875 9.069191 -16.353804 -4.2571063 9.402697 -7.9216094 -2.3107374 -2.5105174 -3.6916416 -12.245258 3.4941204 -0.716738 -0.13421158 -1.7988687 9.621722 14.917022 -3.6610584 -11.485479 8.3859215 0.6863656 -4.9109077 10.495679 1.361009 2.5916698 11.04987 -2.633134 5.2188053 -1.7953635 9.055758 -0.5530595 4.229074 -1.1736922 4.1473308 13.065611 3.2204177 -5.6713686 -3.9276848 1.2115831 2.8347008 -7.2495437 -0.8222963 7.9742284 2.6905048 -5.856497 -2.9167745 4.366603 7.1569996 2.9367437 11.2319565 2.5146894 -3.5975952 5.092302 7.8238792 8.942536 3.1690536 7.152174 2.8466046 2.649482 3.201968 1.441914 -1.6354824 4.2306633 -4.8396983 1.2358713 -7.83592 5.2062373 -4.0336957 -2.1719732 4.488406 9.10071 -9.537859 5.9353437 -4.563972 2.8954418 -9.041476 6.0203843 -4.8267736 -3.8349292 11.002992 -6.1448326 4.218562 -16.281372 5.9566045 -9.925597 -1.0975431 -4.523197 6.256154 6.46352 1.9434919 1.0697385 -5.6981034 4.292457 -1.462605 8.617666 -4.5751553 -9.63933 -10.116582 -4.368815 -1.6774039 1.7468376 -3.953929 -0.28708422 5.997274 -4.651758 0.45400402 -5.147865 13.038618 10.200938 3.027125 -0.98604065 2.7571104 4.743871 -7.3740764 11.800437 -0.62449634 -10.738853 -6.452115 6.319243 -5.6047163 -5.612467 -4.7547474 1.2230366 3.8120592 10.901089 -3.6860201 9.349791 -2.723297 -5.3154383 -1.9353544 -0.8212236 2.2185264 -1.9522997 14.030061 -0.3501448 4.1171846 8.251489 -5.547299 -8.930239 9.287707 -3.5163846 4.4649544 7.897067 8.678859 0.74889934 -4.513727 8.43801 8.711584 4.747848 1.3911211 5.168123 -2.136741 3.2414093 0.08450242 1.1317511 2.2421868 1.5494838 1.1078217	11-HDoHE is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,9E,13Z,16Z,19Z-docosahexaenoic acid with the hydroxy group located at position 11. It has a role as a metabolite.
72551547	63.5783 150.23836 -34.82681 7.804487 23.060577 -151.9369 -18.687788 113.80711 115.729164 36.075066 71.33357 -107.50469 -8.120464 182.30302 16.7907 -25.581799 70.33971 2.97446 -249.38608 128.22418 -82.5541 -109.29668 -128.70064 -52.255527 -101.29323 -9.456511 -17.635832 117.20633 -20.59682 -100.49429 5.6811757 22.861393 44.450035 82.54783 143.64957 23.922712 29.529507 86.42532 -23.439474 -61.02397 -40.65929 68.28026 -0.82354116 -62.276924 -91.43756 -0.8557956 39.20882 5.971895 25.772217 32.03293 112.59162 -66.15746 48.011044 73.17169 80.12081 -66.55305 -31.169556 -59.281246 -99.597694 -41.404964 20.249992 -14.642019 43.899445 99.971954 -69.47769 2.8302374 7.248437 65.07979 48.983215 -9.419963 16.843185 32.252224 -114.34382 36.58033 -6.970003 4.390796 -133.7699 113.35949 66.218544 67.88846 -48.890175 -94.988815 45.857586 52.38635 -46.853966 -20.879187 114.26961 35.39022 98.36464 -103.05005 -39.110397 -6.2568774 34.722137 14.928146 -61.692154 17.62453 85.92498 -36.449116 16.590355 -22.939564 16.889877 -3.221474 -138.9481 -18.700016 77.389786 -8.458361 50.817097 -57.34002 10.067892 119.96771 -87.68942 -20.09162 -19.513021 -15.323685 133.41365 -39.021076 4.5837584 -11.895976 107.80229 71.77902 108.25759 -7.9672513 -207.43015 -31.357203 104.0368 -146.62415 193.61003 67.67086 -15.328216 118.803635 73.48043 26.28104 -159.60062 135.44226 223.94295 18.222828 117.53272 18.705227 117.7927 167.1026 29.56203 -38.506104 4.3349886 76.71844 199.95544 -45.207493 -43.7337 190.13748 -127.88429 17.26743 119.73663 28.751099 -223.31055 -22.691875 -36.088543 46.331318 160.37437 119.38562 101.74993 -82.3082 -92.40543 -23.278854 -218.15625 -23.19017 28.737282 -105.769745 237.37106 77.874825 -96.953255 -40.685448 54.8634 16.305664 111.372116 -61.51615 11.94399 -37.400204 131.59041 54.494373 67.46469 77.58328 -20.526829 14.810621 -23.93449 -22.350813 91.721535 -44.77721 -2.036206 -34.46153 12.857706 -54.573795 103.5182 33.065327 7.4180436 -24.433395 -47.5323 74.65111 -10.441431 -61.270905 -54.323067 13.297554 -19.078138 -80.675896 64.79517 89.34471 84.46788 61.23942 22.359777 -81.0222 61.796 85.292114 59.759583 36.485485 -35.85579 76.89592 -9.3383 69.081856 23.279978 62.654026 17.75271 -55.962677 -46.752007 -153.16006 -57.920887 23.623995 -86.43288 -107.60272 -47.485428 -56.67145 39.40675 -61.016556 12.492795 74.83983 9.087216 15.820544 -51.046604 0.26623136 104.570946 -4.4529757 -19.528316 -42.80617 27.081335 -90.72193 -63.561756 -13.922907 51.817955 -33.639088 33.625774 -46.236652 -17.772589 -19.269003 64.8664 63.420685 37.30467 -0.43055004 -0.91539377 90.666985 -8.919585 -161.21153 -42.460472 -17.078047 -41.893124 -29.540161 -54.604748 29.824608 -13.423959 -43.605873 23.02086 -1.5434257 1.8863481 1.1486546 30.996159 51.28036 52.91892 -57.71941 146.2965 38.703625 41.49604 -89.37372 0.19434509 13.0928335 24.857767 -96.95343 -55.56806 23.004154 40.17583 -123.38751 -26.381767 -53.121174 54.772034 -32.142056 -10.371094 -68.03617 154.86787 -52.656185 8.022387 -91.65794 -49.260174 17.4847 -0.16123259 53.850327	5'-CGTGCTGTTTTTTTTTG-3' is a single-stranded DNA oligonucleotide consisting of four deoxyguanosine, two deoxycytidine and eleven thymidine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-T-G-C-T-G-T-T-T-T-T-T-T-T-T-G. It has a role as an epitope.
102597515	3.15764 13.0302515 2.0687816 -5.714087 -2.7664425 -19.883715 -7.285087 1.7313142 4.604301 7.182787 8.804403 -5.961399 -3.3290768 9.196551 6.167656 -3.5777912 12.610485 -1.081783 -23.285347 9.82436 -4.0506544 -15.450224 -9.624245 -5.605785 -6.8828564 0.06577596 0.17132449 13.517227 -1.3959184 -10.711062 0.32631022 -4.839976 2.202732 8.734931 11.690983 1.507167 0.4698636 10.576177 -0.74498075 -1.0703031 -11.320949 9.767298 7.491304 -7.4614944 -3.4903696 -4.32557 2.8302033 1.9029295 -5.546515 12.795192 13.720688 -3.9462342 7.613969 3.4652834 6.5581656 4.7201104 -8.980657 3.8159432 -6.078544 1.0531002 7.47712 -7.1130857 -2.861048 13.636917 -5.393822 0.63482577 3.2083125 2.318152 1.6739461 -2.0537124 -3.557324 4.161081 -10.334217 5.327295 1.9697137 -3.8637736 -13.162425 15.89777 4.635377 11.296851 -3.6661305 -7.3601146 -1.8248546 5.3782415 -0.81742966 -6.314515 7.0019493 -1.4239126 14.424079 -3.7518516 2.808425 -5.4286427 -3.203523 4.8074846 -1.3783529 1.4124887 6.6125903 1.8822441 -8.660236 -4.2478533 3.3381498 -6.9710846 -13.723613 -2.9861832 10.414187 5.7382445 -0.055026323 -10.470471 -0.35196462 7.112938 -5.038522 1.5459621 0.3135415 -2.6521232 19.25451 -8.541245 1.138182 2.4249454 7.427305 10.612235 4.0070667 0.46782 -11.7423725 -3.8818002 14.11757 -20.592058 13.15509 11.359654 -3.6805592 9.94948 2.6684618 4.559753 -16.517687 12.809404 21.404657 6.9310117 0.3391073 -4.7383547 12.218787 13.924864 -5.1559854 -0.6802789 0.87474585 3.8501878 18.929146 -13.922325 -8.917158 11.113849 -12.042634 1.4308197 9.584182 -0.09865826 -15.680332 4.969822 1.1770653 5.0350103 13.366858 7.377474 13.250351 -10.900685 -12.427182 -1.2326378 -7.543551 -4.754943 2.3986788 -2.6892674 30.692036 8.666114 -15.478426 -5.2197604 6.307399 7.6506658 9.637358 -1.2535493 -2.080075 -1.7204951 11.664563 8.1357975 -8.0891285 0.28530785 -1.7858335 0.80225074 -15.838633 0.2712562 4.767258 1.4737161 -7.787697 0.98655987 0.11136612 0.08890308 11.861738 2.2106667 1.0077865 -0.1824754 -0.71298814 0.42667598 11.991762 1.1764144 1.7036192 2.0492365 -1.2576152 -7.0819607 3.5324852 14.099337 6.1888914 0.42751497 6.2775855 -0.10908476 8.226956 10.452861 0.3382321 2.672263 -4.4045906 -7.741844 3.0464206 5.361533 -3.932771 0.72826874 6.3600507 -1.7374024 3.6402733 -9.131507 -8.210142 3.730187 -10.227188 -6.1696362 -1.2305999 2.7178137 5.4102173 3.7496881 4.964848 9.522763 4.023848 -1.1851542 -3.6885319 1.7025092 4.288659 1.1714665 -9.876349 -9.899053 -1.5004053 -2.471027 -7.8685045 2.0602846 -0.05132872 -6.072589 1.5648264 -1.5650206 -7.3462644 -0.7486445 5.0221496 7.0938277 -2.749063 0.8237994 -0.00591439 8.277961 2.2737942 -10.384151 -1.018658 -2.2668674 -8.929257 -4.1480284 -3.5419934 1.3792135 -4.1259794 -7.3491774 0.52281016 2.3000698 5.9043264 -0.23891103 3.345966 -2.8302433 0.10116598 12.2904415 19.135967 4.9354734 0.15846264 3.1372163 -0.47282493 3.6528308 -9.377201 -9.611467 -4.6905036 7.839678 6.4976006 -7.267978 -2.9962463 -4.2574573 12.711558 3.1742814 8.238898 -3.0428753 22.81594 -0.12914367 1.5890939 -16.276817 3.766788 -5.3509274 7.8841453 11.251899	Alpha-benzoyloxypaeoniflorin is a monoterpene glycoside with formula C30H32O13, originally isolated from Paeonia suffruticosa. It has a role as a plant metabolite and a radical scavenger. It is a 4-hydroxybenzoate ester, a bridged compound, a cyclic acetal, a lactol, a monoterpene glycoside, an O-acyl carbohydrate and an alpha-D-glucoside.
54694264	0.5467438 2.4326222 -2.6174486 -3.21135 -2.0267549 -2.5657458 -1.4785956 2.6028736 1.1889958 0.12936336 3.2501488 -5.0111046 1.0171034 6.4728837 2.6300755 -0.96318656 3.9932191 -1.3210186 -6.387396 2.362455 -1.0938194 -4.8976426 0.6091797 -3.3448043 0.35760462 -0.580573 0.77691 4.4128056 -1.9110074 -3.056961 0.00978218 -0.59051245 2.5762696 4.0975337 1.0683689 5.074819 -0.23040321 2.20814 0.2558122 0.6984635 -0.85962653 1.0554837 0.4066531 -5.586818 0.66087425 0.9006218 3.9610283 -1.3740044 1.2498026 3.869811 3.1987176 -1.2532568 1.1703928 3.9990044 0.17295064 0.4351051 -2.6198826 -2.9648383 -0.83876145 -0.48338175 -0.31732726 -2.1416469 -0.9944543 0.1272451 -2.414219 0.5738924 1.1288966 3.445625 -1.2135413 1.6176325 3.2926617 -0.17712042 -2.222373 -2.4424214 -2.1438422 -2.7559342 -3.6704547 3.2552392 5.909456 4.347658 0.44458354 -3.1227298 0.08598243 1.1165082 0.8663337 -1.3098522 -1.3578382 -0.26595277 3.5733044 -2.0263608 -2.1942248 -0.7928275 0.22208087 0.23838322 0.2852335 2.7089117 2.0701528 0.7507239 -2.9817932 0.69875246 0.5440348 -6.467142 -4.5719576 -1.2306489 1.1993247 -0.5333546 -0.6807981 -1.923043 1.2470465 -1.2537038 -1.6338277 0.41337955 -1.3081796 -1.5253636 2.994614 -2.193063 1.8460544 0.09778036 0.86861897 4.1961102 2.7124798 0.07390824 -2.3282595 -2.4151435 3.0658574 -3.7123828 3.909611 1.3740323 -1.8809764 1.2160401 2.3939314 1.2359304 -6.2092004 0.44929093 5.472831 3.1640153 -0.052872904 -1.3504577 5.669371 5.574221 -1.9949688 -1.7761447 -4.531585 1.9017166 5.347697 -5.7338753 -2.032037 2.0198255 -2.7570827 0.54463726 2.462556 -1.3658805 -8.780707 1.192593 -0.69559914 0.047843695 4.4004836 1.6661552 -0.3642848 -3.7674255 -2.530647 -0.051338494 -1.3658705 -1.6411345 3.8569813 -2.9739885 4.7021656 3.7640505 -2.194165 -1.4146078 -0.09916789 1.3726882 4.185853 -1.2540512 -0.35178602 -0.6098031 3.9055927 3.304815 -0.4238866 1.0567145 2.7251241 -1.6995901 -4.618588 -1.2440896 0.25549328 -1.2740082 -4.142315 2.416338 0.13359375 1.4556111 2.8243327 1.5397267 0.40046492 0.23638761 -3.8861678 -1.6292735 0.9046067 -2.9916472 -0.26627946 -1.3059009 -1.106057 -3.0556855 0.51569086 2.5711446 -2.3667552 -0.106944405 1.0524001 -2.1456616 3.628869 2.423098 -1.2271394 4.0010095 0.31255764 0.3704395 2.81865 -1.3519275 -0.48383433 2.6726656 1.7946792 -1.4381845 0.14539081 -1.7040869 -4.707138 1.0643728 -4.1001577 -0.8552821 4.1503305 -1.2923424 0.9015297 -3.7979608 2.9845324 5.8762665 0.2592836 -2.018774 -1.1470016 -0.8168894 -1.5385221 0.13447267 0.5648534 -0.87166214 0.9929579 -2.502343 -2.889415 0.19638598 0.5207687 -2.2904944 2.237771 1.4361349 -1.5734849 0.4638156 0.6375331 2.835373 1.6948072 -0.23762238 -1.9703523 -0.97637784 2.2953455 -2.262263 1.6424464 -3.9199042 0.37260506 -3.2006786 -1.7831479 1.8668047 -4.2181883 1.4086363 0.8543671 0.33145878 -0.77365136 1.3694109 1.8557439 -0.022076786 2.1172931 5.8012285 3.2047524 -2.5584948 2.400161 2.8692536 0.67083734 -0.93742836 -4.785281 -1.8305715 -1.9372399 2.8445399 2.7369068 -3.4185011 1.2451651 1.0270317 2.8697393 0.34088328 1.7880057 0.0022731647 3.192175 -2.7185936 0.19741812 -4.242415 1.5335546 0.4958441 1.1578422 2.1850972	3-methylorsellinate is a dihydroxybenzoate that is the conjugate base of 3-methylorsellinic acid, obtained by the deprotonation of the carboxy group. It is the major species at pH 7.3. It is a conjugate base of a 3-methylorsellinic acid.
136630940	2.3927917 15.857375 3.2636602 -0.028787076 4.078596 -23.916613 -1.102454 8.409557 14.752044 5.361153 5.875322 -12.113837 -8.505002 15.254645 4.961674 -5.04387 4.463024 -4.464527 -29.85407 12.337238 -12.260791 -15.718698 -16.284267 -6.2835546 -13.619471 2.4300802 -1.4647552 9.165776 -0.1388025 -9.685831 1.3540171 -0.081864595 4.4364223 10.097783 20.858742 1.7228544 -0.67029923 10.750815 2.2294111 -3.731618 -11.292984 3.6192904 -3.6995034 -4.1775556 -8.594612 1.7581943 3.6260593 4.1134715 0.029115558 11.618154 14.491435 -4.9459724 9.79354 5.2181115 15.141544 -4.293175 -2.8533335 0.33617294 -9.386868 -5.705633 3.6421614 -6.359295 4.2890754 6.1640406 -6.2421823 0.19737376 3.9852676 5.3056126 1.415886 -4.558732 2.063701 4.906324 -13.871259 3.4753873 -0.68595225 -1.9599849 -16.983433 13.00854 2.5318296 4.5957494 -5.958431 -11.031793 -1.728099 4.074295 0.02221223 -0.28323248 13.989806 6.019977 9.018881 -7.8784795 -2.8474245 -2.401124 2.2759566 -0.09911011 -5.96945 -1.5772233 11.51402 0.67190903 2.2512836 -1.8697331 7.5930843 2.4041963 -15.676765 -0.03441114 7.5480633 -0.22877494 4.5859165 0.34897855 3.9587104 10.205939 -11.524192 0.5597377 -0.20539975 -3.5241709 19.63146 -5.2450776 -2.389479 0.55385023 15.0406 9.544372 15.395771 -0.4877015 -23.266327 -2.348998 9.402639 -19.320923 22.980501 10.443941 -7.067573 13.941046 3.9967675 3.7120023 -15.79043 15.546491 27.358864 4.438579 11.222808 -1.8373977 18.51543 16.97716 -2.0771835 -4.033727 3.9185197 9.108908 24.888506 -7.3126726 -6.0832863 22.548592 -17.455765 1.9184464 14.373301 4.476387 -21.864311 -0.45168024 -1.9806168 6.004811 20.552317 13.411497 17.120972 -8.33914 -11.978947 1.3747158 -17.638046 -4.3417764 6.9112554 -10.457144 30.776123 8.060066 -11.089916 -1.9621966 7.836715 7.8152733 12.0332 -8.197311 -0.155554 -2.0277596 14.516912 7.2224293 6.278362 2.9742303 -8.3145075 1.6042598 -6.5430655 -4.3231864 6.8100533 -6.0440264 2.5522203 -6.182921 2.2565908 -5.7935224 12.662841 6.9164395 1.5285097 2.2710917 -6.005195 6.8669896 0.6562245 -4.3298674 -3.4801822 -0.36844695 -1.7143062 -6.8768444 8.582303 15.0992985 7.67476 4.501422 -0.54184353 -4.2219763 7.359284 11.383709 3.6651773 1.8551722 -5.749339 5.0756073 -3.9663823 9.481001 1.4173698 5.881029 6.3059587 -5.500835 -3.8980348 -14.204078 -4.1554723 5.8517947 -7.4966097 -13.425697 -6.546556 -5.3423443 5.8092027 -2.775213 -1.583904 7.1108727 1.5665435 0.9482415 -2.889079 -0.13107099 15.072703 -2.2322793 -6.2501106 -5.357126 0.68385834 -7.480228 -5.0448422 -3.6300762 10.438562 0.47202307 2.6808388 -5.8587627 -0.30479065 -2.639807 7.1054754 5.4019628 0.46887296 4.105897 4.9347324 12.040903 -1.3255014 -18.786497 -6.673993 -0.25714964 -6.0059967 -5.2584987 0.33172938 1.9352825 2.5557754 -4.5534987 5.008938 3.5939872 5.7464786 -1.0723218 1.3418523 6.128495 5.718617 -3.4988022 19.14946 11.363473 3.744208 -11.049299 3.6565888 5.3370495 5.072875 -8.812726 -3.6844902 -0.67961687 9.52618 -11.459031 -4.0856247 -8.163227 8.197014 -2.0360982 4.779052 -3.5535212 16.677542 -5.4585176 4.411065 -12.114152 -5.347392 0.68728834 4.0382714 5.911338	GDP-D-mannose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-D-mannose; major species at pH 7.3. It is a conjugate base of a GDP-D-mannose.
9543203	8.56773 21.853352 2.3399155 -5.4575934 5.6859813 -22.829449 -5.010211 14.797424 5.6725407 14.367354 14.527907 -13.441014 -1.1281176 12.663028 6.6450014 -6.6095843 10.779372 -1.7051975 -30.76714 16.91018 -20.251448 -17.221832 -22.533897 -14.480915 -16.751554 6.172604 4.311478 18.797897 -6.339535 -13.7779875 0.48974895 1.3764342 4.324022 16.353256 20.352934 5.526647 5.464677 16.33735 0.06317979 2.3853762 -14.55385 4.0545197 -0.6378783 -6.4410143 -16.657589 -0.33925536 9.116108 -1.9838004 -4.235937 9.193972 20.853333 -2.4181128 10.531782 9.419428 17.386068 -2.0664475 2.447116 0.44709402 -8.925251 -12.086549 6.4125357 -11.579948 9.835805 15.968793 -6.343277 -0.34243703 4.6645193 3.5615802 4.5079947 4.409672 0.546384 9.104699 -19.65094 6.831935 1.1004488 1.4523151 -17.322826 10.899074 6.7917104 7.6266775 -9.132286 -10.402835 -0.80681413 10.150523 3.2537642 -4.7020817 11.811876 4.2455344 18.884727 -11.503505 -4.415251 -3.377682 5.099063 6.088045 -7.202244 1.2692647 13.039694 -4.0032277 2.6837506 1.9164131 9.308895 5.016679 -13.362071 -1.7326951 2.5426931 -3.4408793 -0.5021081 -2.1732457 5.077824 21.39356 -17.541693 -4.433778 -9.245848 -1.0833699 15.626059 -4.715172 -1.9243722 0.38556877 14.040589 13.951108 14.62047 -1.2777637 -25.46119 -1.1787035 12.430586 -20.886581 29.652596 13.485644 -4.036811 21.781475 12.674149 4.303745 -20.90562 20.626343 28.961954 1.9031398 8.177524 0.7527802 26.016132 18.938652 -0.49900687 -5.8817177 5.0197945 17.689655 25.22536 -20.860756 -7.615106 26.429207 -22.993431 5.219024 14.8325615 -0.25811765 -23.370117 3.7991812 -7.2785573 4.379883 20.406437 19.658865 21.964966 -13.192513 -13.489782 0.054085687 -24.60938 -9.637494 5.4884143 -13.2962265 30.638964 10.734724 -15.351091 -4.6862593 4.5688543 9.144338 13.754389 -6.4389806 1.5882496 -5.8850527 19.803587 9.851302 -0.6431685 -0.68111134 2.718157 -2.4760714 -7.08733 -1.6534271 16.12593 0.09989494 -1.4958992 -4.5491004 0.24191579 -2.3844652 17.056215 10.292561 6.2203603 -5.6067004 -6.8915625 8.007407 3.0964482 -5.5710454 -3.4749107 -1.6211371 -5.3028297 -11.8544655 13.1022215 17.926434 2.8442953 5.8092966 3.7573326 -3.8861516 11.753836 16.378576 5.7914944 4.3232164 -1.4587208 5.387455 2.6016378 12.867776 -5.5612354 6.7373643 10.658364 -0.93392974 -1.0211183 -10.590579 -8.316686 6.376389 -13.904085 -12.453035 -5.4009686 1.4641263 2.0404506 -3.0645092 -1.9299423 11.113081 -4.8061285 -5.233796 -0.44749558 4.0589724 16.173277 -3.2586155 -1.6341839 -6.864613 4.8165255 -1.5040267 -4.161801 -4.2670465 8.852404 -3.3758855 2.8912525 -7.356014 -3.688893 -3.2950034 14.191207 9.726341 7.081522 0.35336232 -3.3583622 10.709392 5.3233447 -21.856894 -3.3291008 -3.5247312 -7.0958295 -7.309819 -6.8183846 -1.7825941 2.335769 -6.1712937 8.390161 3.1005468 9.056121 -4.3523693 1.0027174 7.4269247 12.045582 -0.2376847 22.61306 0.9413822 -3.5659192 -13.590925 -2.8457074 1.0040027 0.08240309 -7.9912786 -8.520261 1.1574585 11.27849 -14.087479 -1.6749347 -6.8743415 8.489671 -5.4154925 13.050457 -5.1705236 15.574224 -4.1987915 1.2257634 -18.6412 -1.9260393 6.7418847 4.4818125 8.181372	Cyclohex-1-ene-1-carbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohex-1-ene-1-carboxylic acid. It is a conjugate acid of a cyclohex-1-ene-1-carbonyl-CoA(4-).
11627276	0.9204905 8.467079 -3.9451232 -2.1879518 -0.8955834 -10.210969 -9.22364 1.2179719 0.58127415 11.216233 8.005632 -8.228957 -1.9135854 16.040731 9.379361 1.5742705 10.997223 -2.8094711 -17.909792 8.686441 -7.289404 -13.995785 -8.399419 -2.109995 -6.9070296 4.846774 -2.5946321 14.516733 1.0983573 -11.175942 3.106701 -0.14648789 0.5875809 10.184451 11.805862 0.9922612 -0.4405819 8.215289 -3.4978957 -1.3097302 -9.05126 5.5606422 13.979107 -4.086033 -1.3074561 -3.375155 6.2199497 -4.356492 -3.611474 8.006578 9.570237 -8.777499 10.582789 -0.058311835 3.7645025 6.4400053 -5.5475836 5.397339 -5.9904394 -0.9622445 5.324981 -6.0873947 -3.3523107 14.7358 -6.652765 -3.2141297 0.81203914 2.9163375 -0.50120467 -5.309449 -5.3142266 3.5612178 -8.123645 0.8235091 2.6157355 -2.5998495 -6.1863036 13.40881 8.497913 8.387734 -0.9375036 -2.512303 2.2788725 5.3730073 1.3104472 -3.6244879 7.8943987 -5.9687576 13.333387 -4.3753176 0.51864105 -4.262375 -4.7973385 1.1044903 -2.542748 4.4308763 0.11936964 3.6781185 -6.195013 -5.6048584 -1.2861711 -11.280312 -9.287503 -0.6522784 10.837159 5.898322 -3.6492698 -10.807168 -2.8637667 6.426172 -11.281536 1.8224591 0.5613862 -5.0097427 14.544894 -7.994354 2.074475 2.6253319 6.4039826 10.066241 5.5887127 1.4961733 -8.611849 -2.2052653 14.42225 -17.078709 12.631574 8.646161 -5.0220323 7.723951 4.489678 4.7510824 -16.11804 5.098915 16.532108 7.3336163 3.2237358 -5.4580636 8.429559 11.428837 -5.5997877 1.4130331 1.3848705 4.650509 8.25798 -7.353378 -5.7327423 5.0933266 -11.870135 1.4511935 5.507492 -3.5385602 -15.195833 4.2858505 1.8887972 -3.1913981 9.634964 2.6751833 7.3975983 -10.520241 -5.481254 1.1928123 -9.8737335 -1.5607127 -4.151401 -2.676833 17.532839 6.2097435 -9.911498 -5.947413 2.2892807 2.9400084 7.1652794 1.0023521 1.3224382 -6.0123286 2.337303 5.5710917 -5.6087193 4.8565626 -1.6907982 2.9580107 -11.982823 -1.7447317 6.8863707 -2.8715038 -8.257708 1.8359342 -2.425476 -0.8424081 13.64685 1.2635491 2.6056156 -2.5244658 1.536747 -0.97243154 8.0151825 -1.9934599 0.16554603 2.9395027 7.6080384 -6.59924 4.8431196 7.8364 4.8058968 6.280637 4.733921 -1.4130247 7.3469105 8.872711 1.5268811 5.465676 -2.3841643 -3.9670331 5.039718 5.4679623 -0.55213195 2.5492961 -1.6732389 -2.0520978 5.0727763 -14.520621 -7.56388 -1.1675559 -3.425619 -9.360791 0.6470761 -0.00036279857 5.222001 0.755392 1.659251 6.911218 6.6636934 -3.363351 -0.9822997 5.1941047 0.175868 0.26197964 -1.7548208 -9.424092 -5.851739 -2.9799302 -8.255231 2.7917233 -4.4349136 -2.9542506 2.5452454 3.93973 -7.32407 -5.2664022 4.6001396 3.8641376 -0.59458005 3.3632445 0.022124201 8.145293 6.3953333 -7.947885 0.34233907 -2.5112572 -8.946476 0.49115688 -6.872878 3.539755 -7.871302 -4.2927685 2.0344698 -1.0183089 5.598733 4.8752894 1.0668108 -1.6927544 -2.2378953 12.717636 15.700554 -3.39997 1.2834287 5.186827 0.39361706 -3.7815504 -11.7917795 -9.732783 -1.6215986 8.664757 3.007274 -10.431505 -5.3686814 -3.303017 9.690744 3.4453213 2.8164523 -2.6179185 16.855349 2.6057818 -2.4037564 -15.276213 5.149934 -2.0606756 4.5845194 7.2065806	Cortistatin B is a member of the class of cortistatins that is cortistatin A in which the hydrogen at the 16beta position has been replaced by a hydroxy group. It is a member of cortistatins, a diol and a secondary alcohol. It derives from a cortistatin A.
129900400	1.7053108 4.7593517 -0.85037845 -2.195016 -1.129847 -4.1809096 -4.8486176 1.7575085 -4.259003 6.3555236 4.8192635 -4.9685993 0.12335245 2.7466576 1.2204936 -3.3022265 2.058029 2.6366541 -7.9392686 1.4065697 -3.8024733 -5.758085 -2.0384665 -4.9657807 -1.9347582 5.8029456 0.95349663 7.6745315 -0.99081737 -6.2451086 -1.2537467 -5.739066 -0.8935889 4.645883 6.988173 2.8556592 -2.2074976 7.569531 -1.3983058 3.8038278 -1.30088 -3.5416434 2.8803632 -2.4285417 -5.185015 -0.20660184 -0.38674274 0.46749812 -1.176888 4.528337 6.303263 1.1007878 6.5315285 3.6136768 2.9348478 -1.6341978 0.1989646 -2.0326114 -1.0101278 -1.8357089 2.0639768 -5.474124 -1.7497681 5.7483387 1.758214 -1.2383696 2.0471754 2.213735 3.059769 -5.278335 1.2706487 1.015425 -4.328645 -0.11854071 -0.04785904 -1.2517025 -1.8934853 5.2200403 1.2613349 1.8098192 -1.7021501 -2.5390205 1.4233456 4.45214 2.222573 -0.5415953 1.0100348 0.4798139 5.493926 -5.6241174 1.3275763 4.178521 4.532192 -1.7133596 -2.2963455 0.8206831 -0.31777698 0.9905464 0.051054835 -0.20410839 1.0295541 -1.2792773 -5.1669583 -0.93214524 -1.7849294 2.698687 0.79770017 -2.492503 1.3567379 5.3602433 -3.9441543 -0.2124807 -6.71616 -1.9008018 2.0425029 0.66850466 0.0033053295 2.0698414 3.9492288 4.7604833 7.959429 -0.5053791 -2.8274002 -1.4387435 5.3221 -11.148198 7.4950933 6.927605 -2.1771808 6.0833254 7.9839263 -3.382188 -4.0586405 2.1352181 6.4475546 1.1356272 4.343443 1.7898346 7.4905667 3.8715913 -1.7474756 -0.8544127 -0.042345375 4.884096 7.104344 -6.770122 -2.0342774 5.1385956 -4.4194016 0.13436146 1.7720566 -1.7795137 -8.895029 -0.03205876 -3.1578786 0.600128 4.6296453 4.7656803 8.257889 -3.028215 -8.362242 3.3244007 -3.2029765 -4.775094 5.326778 -1.8281517 3.8048735 6.210292 -5.7741914 2.9710073 1.0429728 5.191487 1.0319825 2.0664587 0.5864525 -1.0942733 5.7206817 3.4737241 -2.874721 -2.5352442 2.0620353 2.7481759 -4.512593 -0.7095179 4.6532373 -0.6236439 -4.575213 1.9829257 2.6124718 5.014386 2.6065083 6.9168434 -0.28317922 0.75316393 -1.3908837 2.6631415 4.293804 4.3251123 2.7438958 1.7800142 -3.1603599 -3.3563838 2.0017512 3.8089437 1.2595495 -2.6808655 1.5621142 -2.9769433 0.97939134 -0.18957794 -1.7981424 2.1697142 4.3620305 -6.514495 2.884364 -1.7530797 -3.218033 -3.7060168 2.1414063 -3.5226293 -0.55152315 1.3393788 -4.7563543 3.477789 -10.106758 -0.5083948 -2.9435408 -0.777435 -3.6985924 1.1510208 2.9959574 2.0244005 -0.9159424 -4.589603 0.32230097 0.671153 8.630742 -2.2478075 -3.6125576 -3.9646115 -1.3429849 -2.0429978 -1.6250024 -0.9591117 0.57552177 -0.0978527 0.6489779 0.5311901 -3.4264483 2.1407933 6.716842 2.0908785 -3.3109002 2.6285408 3.048378 -0.80483294 7.4396925 -3.2994354 -5.38785 -4.5796022 1.3166318 -4.1820397 -2.9534435 -1.381107 -0.4753981 0.55533504 2.233647 -4.4972553 4.6829267 -1.2879294 -3.7219634 -0.771855 1.4068525 2.272837 1.3990026 5.1900907 0.63069093 -0.5175737 3.417098 -3.8015592 -4.981906 0.94753367 -0.6712203 0.6996696 5.756649 1.4053558 -0.68101656 -1.284816 5.1954646 3.8843749 2.8224838 0.9845448 6.053907 -0.6331775 1.6997778 -4.248016 4.5611687 -0.65320194 1.6014309 4.1831512	6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoate is an oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid. The major species at pH 7.3. It is a conjugate base of a 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid.
146014733	5.315312 7.6864996 2.3831089 -6.2735395 -2.5776873 -7.4342155 -5.3107057 2.6354766 -8.949688 7.7275662 11.9597845 -6.555063 4.8771996 2.9395335 1.8846725 -5.0165668 4.569043 5.63296 -12.185723 3.453299 -3.7660246 -3.5855598 -1.3775533 -10.085342 -5.679243 6.4675555 4.4078946 13.534618 -5.836115 -6.6709003 -2.3063073 -6.047935 -3.5732465 5.398453 12.809733 7.331135 -0.4431857 8.374533 -0.39930364 6.5690045 1.2363317 -8.437085 -0.45808715 -0.91688335 -8.258223 3.2664092 -0.721153 0.9646449 -3.0663342 2.243605 7.9144287 5.311437 6.5027814 6.055278 2.2874908 -4.8994794 -1.4594741 0.46181262 1.1838447 -4.7186465 0.7584652 -8.600502 -1.9682028 10.431646 3.337885 -0.2551443 2.3219628 -0.23960471 6.0525117 -9.959957 5.7519293 -0.68952316 -6.3682256 1.5892907 -2.0627398 2.5432308 -5.5728664 7.872071 2.8736322 3.4452603 -4.318435 -0.7959361 1.6996228 10.0151415 1.8348258 -1.3153133 -2.5428379 0.55973005 9.232042 -6.243618 2.946048 3.8874977 7.4069424 -2.2980506 -2.6342518 0.61460364 -0.31600258 0.4138057 1.382906 3.06119 4.57506 0.87442446 -5.9388022 -2.3898077 -7.266632 6.07476 -1.5768818 0.08151728 5.028148 7.602945 -6.2579947 0.5044652 -11.715477 -4.6390686 -0.9297064 2.1533663 -6.5298233 5.595775 6.202763 9.50793 14.26218 -0.12621287 2.713849 1.1562058 7.9241548 -18.563427 8.778059 12.344519 -4.506157 8.943919 9.989616 -7.0396447 -4.2484274 2.1673012 7.5220494 -5.366014 2.703181 0.7152681 12.452039 3.522106 -3.6274457 0.8334529 3.8866596 5.9233875 9.205036 -14.557757 -3.8090398 8.453217 -6.61671 -1.2405142 -1.3840457 -1.5384467 -9.87115 2.1040807 -1.0324743 1.2489152 -0.07493988 9.153656 13.92055 -1.9515814 -11.560352 7.2568398 -0.52187854 -6.199048 8.335998 -0.1618573 2.7750924 10.095352 -3.864983 5.879165 0.27031493 9.179054 -1.9317038 3.5372324 -1.8912446 2.6474795 13.115218 3.8633363 -6.233003 -6.5390143 2.7982588 2.6232717 -6.8038154 -0.55040157 6.521395 3.262216 -5.6106462 -1.3999579 4.3493166 7.352054 3.625961 12.468945 1.3746527 -3.272091 2.0198185 6.5716963 7.054938 3.9516554 6.313226 1.4967667 -0.84522235 1.8806217 2.8691099 0.33275646 4.1755676 -4.776556 1.0209819 -4.9994955 3.8873851 -2.440523 -3.3559997 2.2835052 6.0404425 -9.351291 4.1330266 -4.2135544 -0.46609652 -6.9044533 6.4172387 -3.4106843 -2.7103102 8.821928 -4.972454 4.5755587 -15.491601 3.5968866 -7.3300705 -0.21489324 -4.7049417 5.7681108 4.9389606 2.2512822 -0.5699838 -5.1511316 3.815463 -1.610933 9.3337555 -4.7133403 -7.3661203 -7.3579717 -2.2706459 -1.6675872 1.3567072 -4.2365894 0.7158907 5.296897 -2.3923237 -0.21223381 -4.311464 9.913461 8.674661 2.1792321 -1.046365 2.4393952 3.5190513 -4.9531355 9.849014 -2.128797 -8.5174675 -5.07307 5.32118 -6.1722045 -2.7807207 -3.815955 3.0420325 3.4481301 7.8187056 -3.4162126 8.56484 -3.2011948 -5.795861 -1.826741 1.6372318 3.3986857 -0.49882495 11.92551 0.28578728 1.9435081 6.009081 -5.4302278 -7.690077 5.9140134 -5.091926 0.8104999 8.404755 6.7385225 0.99360347 -3.5620809 7.9109163 6.64321 6.8650403 2.9710727 4.907501 -1.6115832 2.5508177 -1.4632422 1.519627 2.462049 3.6798604 2.2325838	11(R)-HPETE(1-) is a hydroperoxy fatty acid anion that is the conjugate base of 11(R)-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a HPETE anion and an 11-HPETE(1-). It is a conjugate base of an 11(R)-HPETE.
25018460	-5.6251235 9.094894 -13.880643 2.5930963 -5.0946755 -8.541988 -7.7495675 1.418282 -4.1758084 4.608326 0.17693368 -18.374392 -2.1536906 10.554333 -6.5446258 0.23633845 6.50177 5.8180814 -15.538573 3.6496174 -11.421204 -5.6708856 -9.854744 -11.05806 -5.4369063 4.2617693 1.0349942 16.21382 -8.650093 -7.6867023 -1.0748023 -5.5838056 4.3064785 11.485129 10.317128 2.4407732 -5.864925 -4.636699 -6.68108 1.6910725 -0.027261302 1.8125765 -0.8027195 -3.011563 -11.603593 -8.284544 5.8465133 4.649937 2.3474996 6.914431 6.5225596 -2.0275755 3.7388709 5.525649 -4.423491 0.24317808 -0.8653803 -3.0697 -6.4296765 -2.8662083 0.0905644 0.81936437 -0.78769356 9.458379 -6.394422 -0.73324156 10.325449 13.861598 1.1887316 0.09121856 -1.6350985 8.638983 -8.374296 -8.119017 5.2957606 -11.000276 -10.133491 18.017237 13.988318 15.83207 -0.77076554 -12.694807 1.3161347 16.227436 3.1036246 -3.8955133 8.498543 -2.6873274 21.222784 -14.375223 -2.0584283 -6.8039846 -1.5941013 4.374638 -11.339538 14.298216 -1.8923732 0.08364838 -7.8395658 -0.7341396 -4.6519837 -10.408512 -18.908106 -1.9118731 19.888319 0.45973405 -0.02860291 -8.386217 -5.5776796 18.298124 -8.753509 -10.319638 -11.046528 -2.3686283 18.225355 -7.2528963 7.2836 -0.25803012 10.763625 14.043547 0.8232548 -2.1463032 -17.814676 -4.892032 15.593834 -16.935472 24.136 10.18918 2.8738449 15.032517 15.988367 -8.1639185 -16.502264 11.695184 21.742506 2.3432987 9.841303 2.6679323 11.148828 14.956368 -2.2183244 -8.8665085 0.7342885 15.88783 17.067165 -1.6924542 -6.693642 14.275109 -10.367317 -2.9725912 5.012814 -1.3258345 -27.656784 -0.2236178 -0.45216134 -7.473085 18.773018 3.5584016 8.899327 -14.657452 -9.796024 4.6419787 -24.336954 -6.9521832 2.787568 -12.992691 22.62794 11.7444935 -9.030308 -14.003107 -9.033231 7.963874 13.5000105 -6.6065755 -0.78280157 -10.120226 2.7218819 17.124453 -9.214186 4.991576 3.6081767 -0.0010385215 -10.192746 -7.795861 12.673287 -10.673077 -0.45761067 10.41813 8.262929 2.2667773 16.459898 8.549672 9.033369 -5.44687 -10.523037 7.1779714 5.7880073 2.7241669 -0.11182036 1.8631158 1.7932141 -16.168713 7.3134413 13.489953 4.1806607 8.006523 5.76819 -8.85176 1.5231155 5.7680197 9.930845 3.5917594 5.789597 0.07046738 13.006618 5.240541 2.4358456 -3.9983985 -9.560903 -1.3671472 12.196419 -22.006485 -9.364035 -5.5939603 -17.911028 -8.977911 2.87655 -10.512685 -8.466672 -2.4778187 -2.8435302 4.562546 3.4321272 -0.8287184 0.33073652 0.3483367 7.041411 0.15627813 6.0368648 -4.9883018 -0.4863296 -12.809071 -9.677411 2.0928607 -3.2317169 -9.240004 5.2087903 2.301025 -2.889173 1.1725297 21.79956 9.322207 -4.536964 5.9273534 -10.629305 9.921906 12.112105 -14.805779 -0.90901047 -7.416949 -6.978271 -9.814446 -18.05346 3.8949623 -14.306584 -0.4511944 -0.43923074 2.5294151 10.503822 7.5992174 1.4260799 -8.235129 -6.246044 12.778989 13.935358 -9.978018 3.147067 1.3708451 -7.398782 -13.772162 -24.050507 -10.065815 -11.221875 7.334692 12.230465 -12.774352 -6.4114933 2.3279154 17.561804 0.07052769 0.5283629 -8.649974 20.973055 -4.3640485 -0.017499823 -12.8835745 8.841662 -5.481038 -3.053062 9.327904	Cyclomontanin D is a homodetic cyclic peptide composed of L-alanyl, Lasparaginyl, L-prolylglycyl, L-leucyl, L-prolyl and L-tyrosyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.
46878536	-4.3614373 8.579027 0.57753944 -2.9144511 0.4205138 -22.49716 -4.6403017 2.5863583 7.942113 4.2817163 5.4778085 -12.109273 -7.7862844 18.059214 10.291985 -2.3775573 9.261825 -5.848514 -29.768093 12.053371 -8.972101 -16.288595 -6.5414133 -8.747894 -5.1669364 2.15316 -0.58342797 11.265753 -1.2983525 -6.5891094 0.52818245 -2.3145256 7.1913385 9.807874 13.921782 3.4286492 -2.6714454 8.2583275 2.2265754 -1.7966535 -10.042179 2.7278233 -2.943382 -6.0594506 0.30306476 -1.705274 7.8427434 0.5131887 1.2593665 21.860624 11.04985 -2.2884316 9.9865055 3.7841005 9.760835 2.3201857 -10.565703 1.1948811 -6.411994 -1.4029325 -0.19549933 -7.6993294 -2.146075 3.396891 -3.7900915 -0.37215883 4.431189 7.2832527 -2.6134005 -2.4733987 3.8459396 1.5870979 -7.1068463 4.037269 -2.300795 -9.074607 -18.085659 18.830725 7.534515 8.460934 -5.1243033 -10.272211 -2.5299232 1.1646427 3.9979975 -2.3077977 6.662609 -0.7117572 13.79894 -7.116421 -1.9264561 -7.8503466 -1.6627002 -0.33948737 0.45215216 -2.2934928 7.059049 3.4906492 -4.3461556 -2.5385814 5.7609854 -8.378857 -16.732626 -2.1095243 14.073135 4.555295 0.05707526 -1.6654507 3.9739056 0.46000507 -10.3175535 3.5103304 2.0373847 -2.6303344 19.1694 -11.578745 -1.814346 0.7445691 11.531125 12.488452 11.221755 2.2213426 -13.65313 -6.2359505 11.533449 -19.983551 15.138891 11.767182 -13.877629 6.8328123 2.190717 4.249897 -15.603025 11.125585 26.048079 9.771423 2.4267175 -7.64985 12.995122 17.60378 -8.056377 -2.6592114 0.809786 8.044747 25.835598 -9.090174 -6.74024 12.141423 -15.883311 1.033676 16.001368 -0.7513168 -21.101206 4.862475 -5.1783237 5.704812 18.909723 6.928047 11.563421 -11.7098875 -14.324949 2.41432 -6.18299 -3.7031689 13.840886 -5.11834 30.914438 9.400032 -9.642672 -5.480533 5.292206 10.908657 11.78045 -4.4568267 -0.41289967 -0.5541351 11.931313 8.043829 -4.676267 3.3571482 -3.6987965 -1.2339028 -16.415743 -3.8390164 2.4919608 -5.4916973 -3.1966648 -2.334785 2.3491232 0.33573762 9.610468 2.9251454 1.3155296 6.322106 -7.1876106 3.7248325 4.6006308 -1.7607973 -1.3332012 -0.7276187 2.787405 -9.878566 5.149052 12.725577 2.9581714 -0.67661095 -2.9213443 -1.9796053 5.617265 7.885481 -0.4842576 5.2271786 -5.1265216 -2.718757 -0.43727008 7.237279 -1.2423366 6.5488043 1.3861083 -8.901253 -0.30468357 -11.980222 -5.159958 3.617631 -8.227119 -8.790395 1.0604421 -3.307515 6.1162076 -3.7934673 5.018058 10.702182 6.5636015 0.7825738 -6.971976 -1.2058938 5.355152 0.9513725 -8.5519 -7.184973 -2.4011567 -9.615178 -8.288338 -0.59040326 8.831139 -0.056534328 5.316653 -4.96142 -4.3137302 -0.89945304 4.2714114 8.659426 -0.9250059 6.2723374 1.2901907 5.9162254 3.8160346 -16.47326 -3.836974 -3.8809793 -5.7595396 -7.7643485 -3.1280746 5.12183 -7.399075 -2.4598427 3.5651784 3.7615187 7.3458567 5.2940116 5.083296 -3.0692048 0.072059035 11.169889 20.778265 8.539263 4.7923336 0.78790253 6.988508 3.4617136 -8.377745 -10.021482 -3.3921065 7.4119306 12.000466 -11.156895 -2.3081746 -4.501658 16.206099 5.47953 2.005735 -3.1180942 19.274742 -3.9022229 5.679603 -13.889041 1.6385331 -5.4083724 7.4720664 6.36876	Vitexin 2''-O-alpha-L-rhamnoside(1-) is the conjugate base of vitexin 2''-O-alpha-L-rhamnoside arising from deprotonation of the OH group at position 7 on the chromene. It is a conjugate base of a vitexin 2''-O-alpha-L-rhamnoside.
71581109	2.098807 5.808342 -0.47697634 -4.353909 -1.9069016 -7.4555607 -2.305475 4.444694 -1.6293895 5.643814 2.8880346 -6.150364 -1.5587927 0.97135293 -0.17927718 -1.5934993 5.110025 1.978143 -11.432396 3.73945 -3.783933 -8.515247 -3.5716524 -9.394079 -3.9036243 7.7297835 3.791949 10.79896 -2.67695 -6.4934425 -1.5322728 -5.2621546 1.549283 7.6222787 8.996582 4.5907645 -2.4757924 10.662162 -2.0554507 5.797345 -4.8012033 -2.831285 2.4622858 -0.86849844 -9.777459 1.0979179 -0.7760414 3.483105 -2.5929143 7.486564 5.484808 0.6211246 7.197345 4.9203043 5.327837 -2.3786347 -0.41292533 1.672449 0.19436923 -2.594147 2.696022 -8.461128 1.2961891 10.162374 -1.3488604 -2.7858903 2.2480748 2.409884 4.3843813 -6.5348425 2.174398 4.6104956 -6.4694285 2.3275924 0.54050684 -2.510002 -6.162289 6.915293 2.955516 2.6134572 -5.005003 -6.19072 0.55272204 6.2571087 3.0348923 -2.5987186 1.0394962 2.3859491 8.111084 -6.3470216 1.1595533 4.7462077 5.9118886 0.6308997 -1.8223352 -0.15042427 1.6183785 -1.0965602 -0.1382564 -1.2184787 3.4722571 -0.12452473 -7.9512296 -4.0247173 -1.5566777 4.1446075 -3.2979405 -1.6028395 2.7548602 7.593876 -4.742481 1.3015915 -6.09585 -1.9060442 2.3822854 -2.6292396 -0.635063 6.0570607 4.477813 8.126856 8.249464 1.4823856 -4.2201505 -1.8078998 4.7892504 -14.100148 8.903062 9.587306 -5.9027376 7.3299203 7.7643876 -2.753397 -7.460775 4.128907 10.759253 -0.695821 4.0837517 1.8470256 14.918257 6.2268414 -3.9904282 0.50714105 0.9636996 6.861739 10.245006 -12.693722 -6.133174 10.068223 -8.531174 2.8933728 3.06041 0.62579405 -11.112072 0.2758904 -2.2524378 3.1967144 9.984939 9.291744 15.316649 -5.0545964 -17.05705 2.3353903 -4.1922984 -5.303386 3.1278565 -2.8390567 10.052607 8.75807 -7.8978686 4.3464365 2.816952 6.047079 2.561204 1.9519217 -1.4513211 0.4185338 12.456474 7.9438376 -6.788129 -4.721798 2.3299708 -0.2797247 -8.69015 2.004568 7.547688 2.6693265 -2.905068 -2.1011028 2.4813254 6.5972176 6.2966037 10.820467 1.1229857 -2.0224218 -1.6605096 5.5395985 5.3800077 6.6439123 4.625832 1.5841773 -4.2810636 -0.26689595 4.7353597 5.928205 2.6298218 -4.287936 1.3747816 -1.1132846 1.7067109 2.3054051 0.69078135 2.398775 1.7820449 -8.95408 4.296835 -1.3882847 -4.746438 -6.147416 6.3645225 -4.4254045 -1.2181063 5.963513 -6.395771 7.3745346 -13.084626 -0.060860544 -6.115533 3.962054 -4.386856 3.2313108 4.5331817 0.08938396 -3.9218 -3.7428575 -0.1749912 1.616736 11.529827 -0.41739595 -6.175208 -4.4113674 -1.9298959 -1.7555513 -2.1514583 0.6047052 2.8971746 -0.9246102 -0.44476867 0.17944221 -3.6250157 3.3205361 9.571062 1.3001655 -5.370024 2.9459774 3.0960581 -0.6563803 9.762102 -6.881174 -7.3063216 -4.0317717 0.42949408 -8.372121 -1.1443368 -0.96287215 1.2529428 0.8271556 4.422786 -5.6996007 6.828031 -4.6122713 -6.0329013 1.4493958 4.2215676 2.6656768 3.7217865 10.182628 -3.1269436 -4.6708426 1.0296683 -3.589601 -5.5485296 2.07442 1.3386012 -2.986102 5.8962717 -1.9138787 -1.7599876 -3.0586655 9.086243 3.4858708 6.1546593 -2.785036 9.997194 -0.8967316 1.5919381 -9.112057 5.035231 -1.2307107 6.567608 6.47232	13,14-dihydro-15-oxo-20-carboxy-PGF2alpha is a member of the class of prostaglandins Falpha that is 15-oxo-prostaglandin F2alpha in which the methyl group has been oxidised to the corresponding carboxylic acid and in which the double bond at positions 13-14 has been reduced to a single bond. It has a role as a metabolite. It is a prostaglandins Falpha, an oxo dicarboxylic acid and a ketone. It derives from a 15-oxoprostaglandin F2alpha.
16109791	3.6126714 7.360539 0.7265164 -6.7876244 -8.176631 -9.815029 -5.782457 2.8552291 4.6287594 10.404497 5.727165 -3.2086608 1.4109838 8.633043 3.212196 -3.1594834 13.100595 -4.548252 -17.769491 5.4594812 -2.6416643 -16.448675 -8.596401 -4.257091 -11.269419 -2.4279 2.9595704 16.381842 -1.2391684 -8.541682 1.7400851 -4.424196 -3.4734957 8.227902 15.2107725 -0.4858006 -2.2348838 12.938906 -0.046643823 0.7077495 -4.336248 6.917623 7.2621465 -6.4144044 -4.8116536 -6.4337907 -1.5483189 2.6520836 -0.23487817 12.5559225 11.757879 -7.2942057 8.996759 3.6491895 10.084573 3.364683 -4.096553 4.989467 -3.1230195 -0.92549497 4.8952723 -7.8307314 -2.182202 17.53586 -6.0718217 3.5624547 5.6474714 -0.6923476 8.9522915 -4.4916224 -2.009188 6.5842824 -14.278049 3.765093 -0.05060668 -3.328533 -16.222754 11.903612 3.7768521 9.253415 -11.192959 -1.7641851 -0.31481993 9.344464 3.5631495 -5.838364 4.673144 -2.1652606 14.489434 -4.659626 -1.0651338 4.9875917 0.70489925 5.911173 -4.0732145 -0.71537673 9.034036 1.5278107 -0.47735667 -6.1320305 7.535519 -7.126579 -11.274931 -2.4598792 -0.10123069 6.439819 -3.3094661 -13.464066 -1.3087354 10.437945 -6.2074366 1.547307 -4.260335 -0.97814137 7.398293 -4.5167255 -0.34745517 4.983557 9.899862 9.132539 5.5797977 1.4436665 -1.6814108 -4.693903 7.732025 -20.473824 14.801359 7.38221 -4.4608555 10.659438 6.6592703 -0.1852182 -15.992477 11.732219 17.23589 5.0494933 1.7326901 1.1677071 18.404877 12.754815 -7.027811 -1.2401718 -4.3786902 4.326119 13.008779 -18.272476 -4.823737 9.055227 -12.8679695 1.6305827 -1.5591424 1.6652286 -15.720833 5.2485533 5.433361 0.44564033 10.330502 12.58145 18.442326 -7.5244365 -17.348148 5.2312927 -3.41832 -8.774145 -3.2243047 -1.0228103 16.828602 11.993796 -16.816135 2.1785684 7.0131035 15.150723 0.42599133 5.6477485 -4.7271514 -4.3922696 10.350124 12.5696745 -4.4533854 -4.782794 -0.33513772 2.0990016 -11.262068 0.7619682 5.7940054 -3.104963 -12.849833 2.145184 3.263579 3.077785 9.8578615 10.723544 3.179336 -0.26806104 6.034901 -1.2013311 11.719322 1.5375924 3.278486 6.600115 -4.147665 -2.6827521 6.3772345 13.009847 0.097535655 -1.0457714 6.648161 1.6412171 6.289772 9.478961 -0.26464432 -1.642115 -3.8188765 -11.656123 0.19610322 4.2705774 -3.2906833 -3.311709 9.006803 1.4611459 0.10933516 4.3807697 -7.920951 8.429776 -10.74561 -2.1100867 -7.146402 7.5456614 1.5691532 6.395276 4.581625 4.2291594 2.3117218 -8.270533 2.3877602 5.2065644 10.41067 -2.5449543 -10.235243 -8.498713 -2.6408715 5.6876206 -0.4208097 -2.209252 0.26318341 -3.11471 -0.80680794 -0.0074036266 -5.7060184 -4.4468555 3.2744064 3.2233949 -7.205254 0.9597012 3.9117205 5.8774433 4.0336356 -8.230515 0.11963688 2.1406357 -5.134973 -3.5965254 -2.919859 -7.3126183 -3.2178433 0.112681106 0.53825474 0.23827839 6.6116505 -4.609078 -2.585887 -4.382981 1.4601449 9.557706 6.86875 0.27435493 -3.1675239 0.47628322 3.6927109 -1.6166302 -14.048799 -1.3951148 -3.3671455 3.6383908 2.921172 -6.4812593 -4.464358 -6.1455355 9.4417 5.053353 9.39941 -1.6515868 18.618412 1.7686839 -1.7115788 -18.240187 2.8597975 -3.5146542 3.5172331 9.050375	Caseanigrescen A is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a butyrate ester, a cyclic ether, a secondary alcohol and an organic heterotricyclic compound.
46938678	9.914439 7.6955724 -2.086676 -1.9951785 -6.5245247 -3.1639767 -5.9936028 0.8602208 -3.6430497 10.922789 7.63515 -7.5943985 0.18845847 14.28376 1.2065959 0.2914782 15.1101055 -0.6749755 -7.7259364 4.8787417 -8.461797 -4.860637 -7.197946 -6.4696546 -9.288144 1.5350728 2.1277657 19.087471 -1.8964815 -3.4790652 0.9760144 1.9644338 -1.2223228 8.012946 14.060072 -0.34643054 1.0021844 2.6006312 -5.2211504 1.3470064 -4.5694795 -2.100407 11.720404 -1.5297601 -4.56265 -2.9974706 4.3442326 -2.3300204 -2.2232354 3.2987647 7.04202 -1.6370769 5.085198 1.2148325 0.8589012 7.379511 0.24826571 4.437721 -0.16868843 -2.0543785 4.830612 -8.546795 -2.8372676 12.54855 0.38831925 -0.8438559 2.239743 3.1676064 3.2558367 -5.6660213 -1.3536904 3.7646716 -5.700539 -1.0988436 4.625087 -4.410665 -3.4951656 13.959264 6.750969 3.9052763 -3.907081 -0.4636446 -0.30258423 10.719429 3.6341624 -5.9132442 3.1130083 -5.160983 16.858759 -7.673562 4.0922513 -1.9696482 -2.4603348 1.7402611 -3.8807864 5.2094307 -2.2288675 1.632274 -3.3080482 2.160207 3.4214203 -7.2965055 -7.4981213 1.593071 3.9377642 5.612102 -8.084335 -0.8568189 -1.7052819 9.506554 -8.3991375 2.3103423 -0.6027032 -3.9113455 3.0549886 -6.20436 -3.6618283 -1.0359178 8.047913 10.710931 3.2796 3.8234103 -2.168231 -1.8011473 5.679934 -11.970515 9.873621 6.175699 -3.0282192 9.836168 5.8785405 -2.5800347 -12.076257 1.8320676 9.402504 0.74038917 4.69485 5.402399 9.114164 6.2742596 -8.26357 -0.34231132 3.6668181 8.868538 3.4202127 -7.394413 -8.272328 8.366085 -6.297054 0.15633512 -4.571986 -4.996426 -9.459232 6.9444866 3.6147542 -5.191637 1.3445406 6.5922427 8.167483 -4.504249 -4.8331966 4.6223507 -6.9934473 -6.439085 -9.781766 -0.2191855 8.724695 4.541883 -1.2038311 -2.462837 -2.7575464 7.3295794 -0.36334383 1.4448197 -2.4320526 -3.5634243 0.2523767 7.1904097 -4.163806 3.0878873 2.2958407 3.1160474 -5.9094276 -0.70248336 5.9699984 -0.7203106 -3.4875565 0.015644953 1.6024184 4.394013 7.946458 8.653771 5.887412 -6.5108128 1.7799469 4.9128995 6.3281927 -1.8291123 3.5263555 6.119304 5.1444216 -0.47662792 5.79523 5.7849827 2.622053 2.9129112 1.8545824 -5.008853 2.6044586 2.5653372 2.0778446 0.15197419 -2.558191 -4.9262114 3.1000516 2.3702888 1.0038828 -6.2373056 1.4467806 1.8643372 5.329826 -3.5002112 -3.3949487 0.04536894 -5.718559 -6.3012624 -4.644738 -1.1756616 -1.4245522 5.8831964 0.5831137 -0.65524584 7.103194 -1.6314356 2.7106693 1.8938259 4.457408 0.03935373 -0.9991263 -10.146231 -7.2132645 -4.860956 -3.950448 -0.3892929 -4.70004 3.9645867 1.2037227 3.581482 -3.598781 -1.9626174 4.049424 5.7260284 0.84598666 4.20061 -0.065559 4.791106 7.203293 -5.4542446 -2.5945187 -0.64979434 -5.7789116 2.4775603 -6.5171075 -2.3298278 -7.825848 -2.681996 4.2627974 -2.563205 6.716203 1.9895412 -3.4063895 -3.4931111 -3.286242 8.765313 4.628977 -0.66719806 -3.1042423 1.8287346 -2.0308952 -8.836793 -15.432812 -1.7852339 -5.4129868 -0.04630804 1.3092566 -5.851547 -11.039439 -3.9286358 10.604483 7.3298163 3.0055358 0.7420369 12.172387 1.0556517 -1.9227613 -11.9957485 2.9296904 -0.4257802 0.11298717 5.950028	(20S)-hydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) carrying an additional hydroxy group at position 20 with S-configuration. It has a role as a human metabolite. It is a hydroxycalciol, a diol and a member of D3 vitamins.
71581092	4.4958982 13.054459 0.25786358 -0.08863984 1.1489446 -17.353537 1.4193649 7.4137497 13.052293 3.3773248 5.1943665 -7.7047496 -6.0682926 15.185114 3.1031456 -2.878423 6.3961983 -2.6560285 -25.186771 11.895569 -9.574892 -15.526627 -11.670936 -4.327988 -11.034766 1.4056052 -0.6186186 10.188849 -1.5309932 -9.362163 -0.1566231 -0.7365871 3.3724542 9.362401 17.130335 2.641537 0.7042439 9.468678 -3.2524235 -2.2364314 -8.673067 5.027716 0.07531069 -5.37839 -6.801726 1.5547553 3.5423987 1.8649119 0.9674338 7.9589252 12.3491 -5.7435837 8.356808 3.6407056 12.556927 -4.150778 -3.7628572 -0.30144638 -8.686318 -2.472509 3.6516685 -3.8772938 2.7732162 7.2677436 -5.007402 0.44589743 2.9755068 5.8220587 3.6122904 -6.2018886 1.9895564 4.9280467 -12.285944 4.058322 0.2531269 -3.3932016 -16.091854 10.233328 4.229814 5.026645 -6.7781496 -9.642476 -0.17955777 3.0969336 -1.187489 -2.3016865 12.010492 3.6233776 8.764641 -6.809589 -3.1119773 0.621305 1.9688078 1.2652872 -6.5971785 1.1598829 10.554107 0.19201902 3.4985783 -2.7775815 6.0101795 0.018934906 -13.703911 -1.3721837 7.699353 0.67858773 1.615607 -4.1030912 1.9498506 9.582829 -10.228208 -0.09705582 1.0474004 -1.0695254 15.100874 -4.4666705 -1.2623158 -0.39151943 10.872654 6.2687125 11.925226 0.35803694 -17.768904 -3.4234886 7.8922663 -19.02658 18.204311 8.674309 -5.365666 11.664587 4.2532234 2.8206062 -15.745998 13.703683 22.193275 3.324481 12.180363 -0.016548544 13.991667 16.190159 -1.1602957 -2.916844 -0.3737165 5.7196603 21.271267 -6.048998 -4.4802513 19.312431 -12.944749 1.1007581 10.682478 4.796715 -18.840546 -1.177159 -1.201581 4.3531985 16.434595 11.378857 13.030694 -7.089382 -12.3352785 1.9441723 -16.828072 -1.8931711 4.466338 -8.1967 23.704182 8.040024 -13.04353 -2.7667372 8.198397 9.592682 8.752429 -4.652448 -2.043217 -2.8567674 14.276423 9.555141 5.4292607 3.671258 -6.513463 2.6799538 -7.210719 -1.3840915 3.083902 -5.165403 1.003299 -3.9402905 1.3567746 -3.0424743 7.8569183 8.0293865 2.251344 1.0266913 -3.974327 5.8140745 1.6229386 -3.2897005 -4.004865 1.7047341 -3.4304922 -5.609042 6.5756006 12.445064 7.4718475 4.690251 -0.5650395 -3.2424414 5.1542373 9.832075 4.138998 -0.20282 -6.5821924 2.653335 -4.6900015 5.4444447 0.902095 4.253436 4.757375 -5.0823 -4.4376483 -7.956861 -3.6596537 4.5435514 -6.403574 -11.469214 -5.998139 -3.2335615 3.2917876 -2.9753656 0.89143425 6.3529105 2.234185 1.4132447 -4.002392 -1.3170943 11.29919 -1.7206007 -6.554236 -5.559041 0.46351442 -5.8885674 -5.273199 -3.0672982 8.733902 -0.2581183 3.3241081 -3.1581151 -1.1566429 -2.8101628 5.2965255 5.307094 -0.4269569 3.2184305 3.1400185 9.327947 0.08044334 -14.379603 -4.9942827 1.2257725 -4.688457 -2.5172076 -1.5912474 0.42432204 1.1619909 -3.8964832 3.5719333 0.7649848 4.4800158 -1.1769227 2.2004337 2.8265853 4.3571095 -3.9652543 14.692796 8.845599 2.3084009 -9.347339 2.8245466 4.2188354 2.4667058 -8.064101 -4.8615804 1.2883762 7.374845 -10.62333 -4.4342475 -6.259893 8.523374 0.7549758 1.7879474 -5.111863 16.486856 -6.0237427 2.1626503 -11.409453 -5.3868303 0.2119814 3.5624218 6.204118	DTDP-6-deoxy-alpha-D-allose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-6-deoxy-alpha-D-allose. It is a conjugate base of a dTDP-6-deoxy-alpha-D-allose.
25244757	2.0715752 3.092594 2.4446285 -4.1190624 -3.758632 -7.9219046 -1.6568764 2.3437295 -3.66684 4.1626053 6.897543 -4.5110354 2.655459 -2.8603497 -0.6597719 -3.483768 -0.5229116 0.45187443 -4.8792644 2.4714208 -4.6356683 -5.720941 -2.4739537 -6.976183 -2.9219131 1.9252886 4.3855505 5.444431 -2.626958 -5.0872784 -2.96979 -4.6294813 -0.20430975 3.4501088 4.874105 3.6587896 0.67898023 3.2281806 2.173869 7.2182775 -2.0131874 -2.3354979 -0.19348776 -0.48023903 -2.959584 3.145217 0.58534116 -0.6333089 -4.2973504 0.9048627 7.415019 1.0294392 1.655433 3.2432435 2.1949446 0.23883316 0.22069274 0.12049824 -0.6197852 -0.5204237 1.4028292 -2.0457745 0.79925185 2.4858675 -3.5796516 3.3499844 3.0043294 1.2441269 2.8499713 -2.083844 3.9124491 4.0004797 -5.3256545 -1.5960081 -4.416075 -1.9143999 -5.7011247 0.45175353 1.5517641 4.742014 -4.0679374 -4.3792176 -1.2537684 3.1562815 3.0465586 -4.2745085 -2.8325138 2.9195971 0.5914608 2.2262433 -0.3694964 1.3435487 0.32131547 2.8494852 -3.6192615 0.67216575 1.0694411 -2.7946687 -4.175492 -0.7290531 3.4822397 -1.0896137 -3.6746898 -3.6262305 -1.8179287 -0.8566139 -1.5337161 -1.5359247 0.4568955 1.8810799 -0.8850529 -2.2410924 -5.111194 -1.2802197 2.729588 -0.47415474 0.17384923 2.8846068 2.8424623 3.350306 4.2001266 -2.5490024 -0.6914398 -2.7838745 0.9225188 -4.2974386 5.8548303 6.412916 -1.821838 0.39307383 3.4978924 -1.2322298 -5.605808 2.3537133 2.8072755 0.19612215 0.7863922 -2.207645 8.364734 0.71428525 0.35449335 -0.01941552 0.7089049 5.470779 5.590241 -7.54547 -0.859038 3.9530535 0.5183037 0.31431663 -1.2378228 0.45980114 -4.9460244 -1.0218611 2.7407818 0.20871931 3.3780987 2.4035833 3.4731388 -0.9721943 -6.1903796 3.4376965 1.5573941 -3.582341 1.8339697 -5.4744143 5.1903734 4.106552 -4.5229516 1.693368 -1.0990548 4.8042235 1.3782502 0.65612507 0.4480992 -0.48943868 6.303461 3.1807847 -0.8877422 -5.233748 5.134494 -1.8081262 -5.822734 -0.41850653 1.3222264 -0.8855598 -6.4465094 1.0030442 1.2764688 2.6814275 5.408207 6.7293096 2.1507993 -1.319694 -3.2695997 2.9263692 5.2440357 0.006671652 2.1651862 0.20494443 -4.747951 -0.022171102 1.3535992 3.3584263 -1.2231303 -2.0686088 3.6591132 -1.0777936 4.3438654 1.6318566 -0.67615366 1.4427924 2.1521072 -1.2090411 4.552045 -1.8494927 -3.2259288 -3.5547166 3.0042355 0.6721008 0.8050738 5.645324 -4.1610956 2.697476 -6.1393228 2.0225914 -1.0758094 1.3805376 -2.9207158 3.2220826 0.25610983 4.447469 -2.5157871 -2.0933309 2.2502117 -1.9791459 1.942987 -2.7828894 -2.370472 -1.2710104 1.6954077 0.38641536 -1.5417619 -1.5811362 1.3907753 -2.0693495 -2.4842112 2.4916606 -4.4933968 2.243383 4.674048 2.7894318 -1.1561304 2.704549 -1.642267 -1.2092711 4.6112924 -3.818156 2.1962671 -2.2894566 1.6182282 -4.5219326 0.08520751 -2.3392282 -1.1337235 2.8090498 4.8115945 0.9670078 4.4359217 -1.9730254 -2.084841 0.9733312 3.5685322 5.0456457 1.6110568 0.5282577 0.76526904 0.5129125 -2.8525336 -1.7759323 -4.6573234 2.9524183 -2.0535939 -0.8081722 1.8608179 0.5007081 0.57491827 0.33573556 1.859763 1.3399594 7.0547733 0.9939117 0.31469637 -2.8301778 -0.7526583 -2.8834283 -0.23367357 0.51652396 5.252195 2.3243804	5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-) is an alpha-amino-acid anion that is the conjugate base of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde, having anionic carboxy gropus and a cationic amino group; major species at pH 7.3. It is a conjugate base of a 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde.
91746151	6.567813 12.080013 4.628634 -13.017938 3.5925171 -9.855498 -6.5982533 11.982012 -8.483146 9.848723 15.030382 -13.174958 4.321155 -3.407226 -1.8935773 -9.762571 1.4848939 12.437818 -21.271477 0.40489578 -9.050769 -6.4554286 -1.3780371 -22.780714 -7.4048057 13.389146 -0.31393468 20.182673 -12.516393 -14.078659 1.8107923 -10.6690235 -5.495503 12.561326 19.468332 10.874386 -7.174034 29.164965 -5.3798184 9.4478245 -5.74712 -16.598625 -2.484187 -9.390358 -21.581848 1.5526357 -2.0204856 5.9688683 -2.4327211 11.0378275 17.147547 4.6724477 14.930915 9.512686 10.49534 -15.375702 -0.16454992 -3.1567833 -3.2524474 -8.143952 -2.2993665 -19.351793 2.1314712 26.75416 10.726773 2.2487555 1.1302861 -5.4109344 11.294365 -4.6407733 0.68921643 -1.6608061 -12.589393 11.522219 -4.872544 3.469956 -6.489447 13.46781 5.9949627 5.7581396 -12.02599 -2.4881315 1.2264626 13.363674 1.7751071 -0.8052958 8.740812 7.537259 24.807379 -13.431072 3.505485 11.863563 14.023946 -4.507391 -3.0993702 -1.6874889 6.0848684 -1.263721 14.190683 12.32353 12.859173 8.585822 -10.949343 -1.3204862 -19.541937 9.835888 4.487564 -2.2468758 7.0577345 19.647858 -10.895366 7.0071926 -19.755722 -4.569061 4.5120673 3.1686757 -6.0922017 6.811596 11.819347 17.611094 25.45158 5.481942 -10.955493 0.61520195 10.476045 -35.34616 19.019892 23.231522 1.3060653 18.671766 23.56486 -15.26255 -10.559407 10.565783 16.77333 -4.4688406 10.89112 6.9955497 27.764671 3.693602 -12.797124 1.2429228 -0.12593257 8.16101 21.428915 -29.792341 -6.7408934 24.717506 -20.299269 2.55063 5.819305 0.09142487 -18.243954 3.7203343 -8.951748 7.4271603 11.5337515 22.439787 31.688335 -4.12388 -22.468048 6.0733995 -13.32596 -13.790362 16.533262 0.08082031 12.401616 20.32917 -13.781124 15.398681 11.915246 19.535292 -2.085754 2.8374357 -5.551261 -3.0776982 28.289562 9.780202 -20.195358 -22.669565 0.97748375 4.526173 -9.061344 0.39631844 12.27449 7.101873 -4.512046 2.4677234 10.710593 15.445139 3.9325304 27.798277 -4.3733845 0.50984937 -0.096246585 2.8038602 5.3795867 11.67543 7.844059 5.7910404 -14.762906 -2.042914 8.737252 8.217835 5.8510013 -12.228502 1.0016173 0.31879807 1.542464 3.2669396 -10.700047 -1.9002206 10.438787 -19.90248 -0.41845912 -1.9844433 -9.034513 -2.4910002 20.510132 -5.2074356 -7.223633 12.384132 -11.819552 10.655865 -35.85975 2.9749303 -12.353518 -0.36383778 -10.5234165 12.510606 4.7743945 5.893107 -8.836128 -10.861358 3.122335 1.2318239 25.376553 -3.5349274 -11.3004465 -1.3457025 -0.3080945 -3.3892775 7.109266 -7.4575043 5.47264 6.309553 2.9841871 -2.3679144 -6.4449377 16.950865 13.770834 -0.9861241 -0.26698124 3.387678 4.7957172 -5.4291506 13.78354 -17.013882 -12.551082 -8.428102 6.6454144 -9.814994 -2.7995577 -11.703634 13.741489 -0.36956745 1.5489266 -10.314094 16.077545 -7.4453454 -9.577942 -8.107022 5.5802674 3.8352602 5.30245 23.774193 -7.4221306 -10.396997 13.448213 -8.514732 -9.296211 -2.3766816 -10.574342 -4.271969 17.356241 7.917106 4.3958726 -7.6271615 13.964464 11.327233 15.732314 4.568233 13.729822 -4.2502804 10.301516 -13.332716 7.4554677 3.5295308 8.1241255 10.885962	1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion is a 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine.
51035419	0.17539997 6.934876 -3.8820474 -8.735627 1.4355768 -4.762931 -9.887348 6.991775 -6.5092263 5.0794797 7.982973 -7.127004 4.6776485 11.610846 4.0056157 -6.448507 6.4140234 1.977972 -12.065433 5.2255683 -7.668848 -2.1503625 -0.72913635 -12.324341 -3.0757983 -2.0467787 2.070826 12.212276 -7.451568 -6.18994 -0.5563771 1.8546933 4.5191865 9.215978 -0.20504777 9.22737 7.783237 2.9068236 -1.5013382 0.75059026 -3.3803236 2.8306642 3.0695553 -6.2762046 -6.1861134 -4.286781 15.081155 -8.880043 -0.9979314 4.0690074 10.129015 2.3082383 7.4675083 4.2737346 -1.2813169 0.8801326 -1.227322 -7.30173 -6.6357026 -3.2676404 2.0757113 -4.131152 2.4488976 6.1919327 -2.415378 2.5047245 -0.34362537 0.17153609 -1.3192987 5.11047 0.9486582 5.8273787 -8.411987 1.5598593 -5.4690514 1.3720767 -8.6016445 6.1259627 10.832628 10.236041 0.76765174 -3.501289 3.8836446 2.4739094 -2.7025323 -0.6826963 3.6485176 0.604653 14.349466 -4.2256126 -8.346832 -9.009029 0.6580382 4.173423 1.2501987 3.5453804 3.2244654 1.4532088 -5.916281 4.7328577 -0.7913636 -5.863749 -5.596009 -3.1277738 2.6874397 0.46467274 -0.405473 -4.8228154 2.230946 8.802507 -6.978818 -7.155781 -12.050144 -6.7452564 4.481155 -5.277832 6.1577115 3.3350005 -0.46037063 10.991544 4.4759007 -5.723419 -5.6677155 -1.4325716 11.196774 -12.239589 13.525599 7.9911346 1.7915534 7.546408 10.991797 -1.3489977 -13.308594 6.009959 10.173195 2.1907964 -4.744961 -3.8083076 6.297778 8.498072 -7.1151977 -2.134998 0.15788369 5.064004 15.022089 -16.074053 -5.3174477 7.4961424 -15.345317 3.7421024 12.79252 -8.518466 -14.724052 4.751509 -3.7973726 -2.758429 3.0675287 4.0889535 4.456223 -12.716385 -1.7259653 -1.9607921 -12.936852 -5.330397 5.9613204 -5.4996614 16.005669 8.03959 -3.5716407 -4.498018 1.4846656 -1.6106846 10.652695 -1.0136173 5.301107 -8.473416 9.598181 3.4922118 -9.612871 -0.30849886 14.065829 -1.5512948 -3.4308708 -1.4122292 6.935477 0.826597 -8.770636 6.555338 -3.4295783 0.3286891 14.41815 -3.1652083 -1.1041002 -5.3181396 -3.2052002 -3.9259582 -1.0138524 -2.907403 0.8286904 -0.8888535 1.3939924 -14.060368 2.346934 3.8889995 -3.6644466 3.8216183 0.0016927272 -3.5787354 10.639773 4.340646 0.35126686 11.191619 4.573028 6.871211 6.2673655 6.8382487 -5.5038886 7.853059 -1.123477 -1.4692535 6.077662 -14.066531 -11.965685 -4.4419236 -13.822677 0.62539 10.817035 -5.983192 2.597474 -4.91703 1.6311028 14.293957 1.7440792 -6.8233185 -2.379578 2.5838234 -1.3051496 1.6085886 4.3426933 0.3275489 4.041425 -6.208185 -3.8243892 -2.1499035 -0.015466744 -1.0575225 8.429899 0.07586383 -7.385527 4.6598177 3.4277031 12.6613245 10.684019 -2.4706414 -10.568794 -0.14576462 6.151974 -5.9573197 2.4616592 -9.756135 -1.131835 -1.7430874 -9.747931 4.394665 -7.1098766 -1.1511045 -2.4275792 4.6390977 2.363624 6.610766 2.2672982 -1.9398044 4.875791 10.192901 16.131006 -10.883232 2.3515623 7.5162635 -0.87284005 1.1278322 -11.652596 -8.6087055 -9.488831 8.866607 7.148506 -2.4536223 5.513197 -2.4854243 6.483081 -1.6882288 6.1699314 1.522078 11.336907 -5.7351174 2.5003736 -10.778004 0.75030696 8.658052 -0.18616533 3.9270432	1-[5-t-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]urea is a member of the class of ureas obtained by formal condensation of the carboxy group of [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamic acid with the amino group of 4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-amine. It is a member of ureas, a N-arylimidazole, a member of 1,3-thiazoles and a benzyl ether.
91828229	3.567916 13.418948 -3.662879 -2.987586 -5.9874024 -7.174089 -8.607053 5.2574444 1.1109921 2.896157 11.967853 -13.640945 -1.9670125 16.341614 2.0925202 -2.48279 6.506419 1.8305098 -16.185514 5.558495 -8.371898 -8.6320715 -6.567687 -6.053136 -7.1382103 3.12067 -0.039708305 11.745352 -6.215837 -12.006659 0.1352873 -3.8137655 1.1415544 10.662712 8.391498 7.773123 0.42088163 5.24931 -6.0838466 -0.47923887 -4.4740396 0.71099955 3.5515785 -9.332556 -4.802842 2.71651 6.6574087 -0.75752974 0.4801597 2.0547297 10.746533 -4.8288555 5.5259433 5.231081 1.3476331 0.5417167 0.2555191 -1.8231488 -6.7119703 -3.8425622 2.808314 -4.9334545 0.8996872 9.364226 -3.3385482 -2.5823596 3.9135911 6.152108 -1.6474556 -0.31773016 1.8178403 3.4795432 -6.9205046 -3.6172428 -1.25968 -2.897136 -5.362163 9.947712 11.076001 10.66762 -0.4531348 -8.477768 2.9015617 7.770602 -0.091211766 -4.701635 6.523144 1.5739195 13.63653 -6.692234 -3.140685 -4.0490704 1.0679574 -1.3043884 -2.3406348 12.232267 3.0786142 2.4136708 -3.725593 1.8729569 1.7946041 -8.031188 -9.618562 -2.0381854 2.9434988 -2.3975961 -0.5461081 -3.1837006 -0.5807053 7.747094 -5.918233 -3.707441 -6.2586026 -4.5563707 12.133522 -2.8880382 -1.1999654 -1.6065227 6.135403 9.55003 5.9135423 0.8240484 -14.392843 -0.7240533 8.285919 -11.52236 14.866395 8.149029 -0.058176793 9.037399 6.281797 -0.46848986 -13.1714945 3.7243965 15.351741 1.4666265 5.2234106 1.6713958 12.851744 10.207718 -3.8689532 -3.2618291 -2.0564306 6.5276585 12.158053 -8.74559 -5.887828 11.814533 -4.964614 -0.25407153 4.9250336 -0.04571961 -19.65135 -0.87966925 0.68293804 -0.7705003 8.740587 8.62369 6.470811 -7.4467654 -3.937646 2.4868312 -13.566811 -4.9721503 2.5999894 -5.3245845 13.746311 5.230337 -6.8108044 -1.1629168 0.7577825 5.931525 7.739017 -4.9272084 -1.7968855 -2.6914973 7.744053 9.962485 0.5238055 0.8572991 -1.0646201 0.14206854 -7.8621006 -2.9031763 4.198416 -4.527715 -4.2920938 7.4135275 3.6868756 2.8397107 9.590127 7.324282 1.4030193 -3.9167264 -1.8778164 1.2503158 2.4259725 -4.24682 -1.8291548 -1.1623056 0.77123106 -3.2122383 4.5822854 6.2366843 3.5422416 5.6780915 1.8079895 -5.9158525 7.4543576 4.573582 4.5308247 4.9400663 2.2013736 3.831923 2.8905973 0.6011937 1.621192 4.1989875 2.3113961 -0.2550713 3.4203146 -12.968281 -5.862287 -1.3004827 -11.591473 -7.112002 4.169465 -5.6507397 -1.0475185 -1.5001502 1.1872166 10.369016 2.357407 -3.2735431 3.3900578 -4.1303334 4.5932317 0.20605758 -0.2094075 -5.5450644 2.2020466 -7.7082906 -6.4662843 -1.8422089 3.121883 -1.7718619 2.3280122 4.4791255 -3.1745033 1.3632396 9.499786 6.3675427 5.180905 1.6980385 -3.0231555 1.2860067 4.334434 -6.1937666 -1.2486181 -5.70742 1.9423883 -3.781236 -7.270693 2.9621775 -5.9928665 0.5157889 0.74206597 -1.3592383 4.517514 -0.54977596 3.9389222 -1.4356147 -2.1871462 5.3501043 13.066584 0.925043 2.852475 -0.84508276 -1.7862747 -2.963828 -6.991699 -5.3526464 -5.5514865 4.6312933 10.496819 -5.47168 -4.890889 2.6239035 8.589768 1.4386314 4.137239 -0.31785923 15.366571 -9.780282 0.41665107 -9.561975 -1.9769856 2.2812855 1.9331099 4.978725	Prenyl-FMNH2(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl-FMNH2; major species at pH 7.3. It is a conjugate base of a prenyl-FMNH2.
136248400	3.0689812 19.66433 -5.170263 0.55395997 4.5486917 -23.339485 -17.295874 10.664346 15.142609 8.085859 11.975454 -17.832386 -9.493324 25.719519 6.830445 -6.8478637 4.4147506 -2.44766 -33.381554 9.435212 -13.4666 -12.3917 -30.38915 -5.007579 -15.321496 4.195801 -6.84485 9.357255 6.80318 -13.088446 9.484288 -2.7400537 9.863627 12.2584095 25.383268 -2.9338322 2.599668 10.400149 4.9120107 -13.655793 -13.062759 -0.13230574 0.16573143 0.485496 -11.520895 -2.3561428 8.394946 0.027913459 -3.2584887 8.338705 17.987534 -9.722714 11.417458 11.842093 11.766103 -3.2208025 -3.9155695 -2.6008234 -11.806258 -4.4262004 4.9711266 -8.268815 2.9910538 10.55048 -9.728886 -3.048427 6.2852764 10.679367 -0.46021158 -2.8779683 2.3604908 -2.943488 -8.906491 -1.5545774 -0.9677587 3.5538278 -12.635468 11.187635 8.91656 5.029573 -7.4486065 -12.275343 6.599213 11.797049 -6.466182 -2.7662005 13.799053 1.6016097 7.5883126 -11.475179 -2.1469 -5.7836695 2.8888578 -5.6735783 -13.425149 -3.198447 6.63563 -5.3890743 -1.937049 -4.266076 5.9209833 0.67237973 -20.614714 0.16333266 16.112495 2.5052764 9.930896 3.749647 1.7701228 7.679196 -8.590192 1.0154212 1.609037 -7.1183896 26.30018 -8.593338 -3.1288273 0.70900065 26.852993 14.61359 16.216055 -1.0306467 -25.951454 -4.379107 16.71788 -18.164644 28.571033 7.953599 -7.072083 12.768379 -2.1509142 7.1459827 -18.512234 14.319718 33.83064 4.736763 13.184388 -2.5224135 19.479443 20.430998 11.033023 -9.397714 13.834988 15.755719 16.206213 1.3905098 -6.466991 25.470612 -23.85721 -5.1613526 13.594545 2.1041074 -24.358685 -2.0829926 -0.098617606 -0.053807124 21.041563 10.258098 9.667383 -9.432718 -9.69556 -3.3885076 -19.884398 -5.067881 7.406272 -16.13381 33.668503 9.806751 -10.174789 -7.039689 1.7122443 -5.0032506 16.211876 -13.347975 3.3259873 -2.306374 7.733366 -0.48083317 8.363574 10.534353 -9.435269 0.44465485 -3.7710667 -7.422545 11.429546 -5.2469263 0.6036275 -7.499278 6.311861 -10.321076 20.302635 -3.5318525 -6.651796 2.6691618 -11.179932 5.756848 -4.0221405 -9.898226 3.5815485 -2.4387288 5.88585 -5.509497 6.3634834 18.957632 9.490592 2.112158 6.5487156 -13.304443 11.299191 7.185983 4.8451943 4.3812532 -1.7170281 8.316182 -0.9134756 13.844515 8.945887 8.757432 -1.0123657 -8.693759 1.586805 -31.916922 -9.127558 2.39023 -7.7653923 -13.427954 -3.9198866 -15.895937 4.7300253 -7.6161027 -4.254233 4.8137965 3.3933284 8.792969 -0.1299522 1.0640361 10.629409 2.8557534 -2.768896 -3.9118276 4.9368887 -21.421432 -17.956562 0.3206795 7.4397087 -2.897016 10.429459 -5.7856464 -7.8622637 -9.510507 17.805761 8.196081 8.830363 9.190764 4.3817406 13.109028 3.5837293 -23.000065 -10.706245 -7.70651 -8.522301 -4.364939 -2.8878312 7.487503 -6.15862 -7.1249804 0.6668922 3.8599377 7.6560936 4.55181 2.5197215 4.8953032 8.96724 2.852166 26.534058 2.4112167 13.910867 -1.4517622 -6.2744756 6.258762 0.6497046 -10.975346 -0.75277454 4.109104 7.8713675 -15.112887 -14.558443 -12.474891 5.4353986 -5.247281 6.489383 -1.3823695 19.260258 -8.726877 4.5345883 -14.300701 -0.8282933 -4.0051117 0.4870926 0.78837085	C-GMP-AMP(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of c-GMP-AMP; major species at pH 7.3. It is a conjugate base of a c-GMP-AMP.
13014097	9.208079 8.060204 1.1198139 -11.394273 -3.8423576 -5.1166973 -9.528737 5.615471 -9.440723 9.707958 17.711977 -11.94794 7.9226036 5.7451243 2.5073621 -8.53738 7.728359 4.2829657 -15.181553 0.88189137 -3.6182382 -8.237879 -3.0120354 -14.654696 -8.271394 5.6594605 5.5305266 20.990705 -7.292396 -11.315416 0.31109518 -2.2333522 -2.4766455 7.2301497 16.005222 7.076291 -0.6401378 11.079235 -0.77475244 5.963685 -0.92939293 -5.777413 5.0656 -7.3359118 -7.923468 2.2269988 -1.625278 -0.028429557 -1.2440046 3.8926282 12.362774 1.0960747 4.138171 7.422439 3.4138978 -3.216672 -1.3434062 0.8201583 0.6195208 -3.39679 2.7502048 -9.318918 -2.3662972 16.784105 2.4806292 2.908458 1.0324492 0.9020854 7.2444305 -7.0604367 4.1489053 -1.7262666 -12.710589 2.4894128 -3.1894307 -1.9687785 -6.8978004 12.529452 6.6985483 4.958863 -9.23781 -2.2977006 -0.65061826 12.907966 2.6986506 -1.7255061 -1.8115828 -2.83093 17.84287 -8.525055 3.0021913 4.7637234 7.939415 2.1784031 -0.17849937 2.0870104 2.766371 -0.3641839 1.2844428 6.1289296 7.869351 -4.916692 -8.4813595 -1.1286988 -8.159801 8.749518 -0.92756206 -3.8839602 3.9749997 10.291638 -6.2233987 8.094384 -13.299307 -7.5807014 2.675945 -4.948139 -4.109881 6.256901 8.141068 16.31362 13.568244 2.1865537 1.6117449 -1.0541627 8.394545 -22.262197 12.385331 10.884538 0.5808794 11.446049 10.107309 -6.796121 -12.605987 6.436521 11.224731 -1.2119769 3.8319247 2.7242928 20.757912 8.714245 -7.367354 1.5995661 -0.5722095 7.5463037 11.192229 -25.791744 -10.232384 12.859876 -9.6476345 -1.3049372 -3.8086448 -0.98160595 -13.097967 6.2966194 0.939505 -1.8850286 3.4957814 14.249268 19.214327 -6.346224 -13.219058 6.8816137 -6.009113 -10.106835 5.762261 2.5591168 6.790296 15.54067 -7.6329045 4.6974435 4.135453 15.386732 -2.9773571 5.2094536 -6.4689465 -1.0928676 13.252799 8.5819025 -11.558453 -9.4364395 2.659601 0.8051558 -11.427157 -0.34608966 6.924309 2.7973304 -9.191596 3.0619457 0.69881654 7.0209727 5.603896 16.111208 2.8319561 -4.354253 4.6356564 3.5699792 8.662767 1.0024198 7.8572645 5.4961824 -1.4212205 0.89502764 4.0723586 7.159465 -0.5871581 -6.302958 4.672582 -4.318298 4.0057716 0.19760843 -5.206595 2.2565095 7.4457865 -10.286657 5.5121603 -3.1187963 -3.0495493 -6.0411086 8.353691 -0.020890325 0.95060235 8.076944 -11.099592 4.2291045 -17.974539 4.2455816 -3.5935874 0.805678 -3.9580023 8.74669 0.08770047 4.9504237 -2.634004 -9.51163 1.8298357 -0.8107445 7.896612 -4.1689653 -6.49164 -7.569274 -4.215194 -1.8203686 0.37271845 -4.01631 -1.3046408 6.124329 1.5918002 1.532991 -6.587773 8.169129 5.3253074 1.5947756 -0.33043632 0.6236801 1.0600652 -3.2171164 9.201137 -6.751221 -5.50225 -7.991357 -1.5428902 -7.450754 -7.1863627 -4.6230054 -0.6060042 3.4746258 4.9306126 -3.4767709 9.251045 -3.1607687 -6.0682807 -6.205462 2.8265707 8.190606 -2.5129242 9.396621 -4.08653 1.9133204 7.1120334 -5.4403806 -14.806486 5.039351 -6.0550504 -1.557947 7.2418437 3.6715875 -1.0171752 -0.48999897 10.158478 10.750707 9.764992 4.832479 7.829397 3.302716 0.36264592 -10.748313 4.7521477 1.3721364 4.0742803 7.5667768	9-cis-retinyl hexadecanoate is a retinyl palmitate obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 9-cis-retinol. It derives from a 9-cis-retinol.
135413520	-1.8262398 7.151961 -0.6322087 -5.1930184 -0.2369396 -10.728849 -4.79699 7.6336575 -1.5417039 2.4880254 5.3954024 -8.799488 2.2690332 7.2459164 1.4931585 -5.339887 1.3617132 2.7249346 -13.068226 4.790453 -9.71475 -7.4164515 -4.5472198 -10.533779 -2.1444204 1.3049905 1.6432235 7.9395685 -3.9784615 -8.034461 -3.3110995 -5.817558 4.840577 6.669174 5.0571585 6.701453 1.8300703 5.113554 0.30127272 6.5290303 -1.7028946 -1.772876 -0.26852655 -4.4232507 -6.538336 -0.3232678 5.779755 0.07774785 -3.10669 4.292809 10.031777 0.7647295 4.0292416 7.821648 2.263397 -4.0185933 1.0440533 -7.617777 -5.6582713 -0.9310641 -1.7013888 -0.5132621 2.0268993 1.7363576 -4.0719833 4.313612 0.22626264 3.0901148 0.9294963 1.0740961 2.3976781 4.0991073 -8.500024 -2.0944126 -6.572398 -1.1380795 -6.9447656 3.5760562 6.0793333 9.640995 -2.3614604 -8.579882 0.7712174 3.288734 -1.3119903 -1.6568464 2.1658099 4.538953 3.9748423 -1.3173504 -2.9039445 -1.0457759 -1.6045458 1.9153004 -2.3963618 2.3450391 2.3987432 -2.4809227 -7.3384824 -0.24056184 -0.31761485 -2.3022647 -9.401306 -5.4422946 3.2455373 -2.110326 3.1643612 -4.4122286 0.97623223 5.272953 -5.2522435 -5.458923 -6.982323 -2.2457545 9.231319 -4.3840756 8.467069 0.6160033 4.081556 9.664569 7.5262284 -3.9768593 -10.000541 -3.3010428 7.7524896 -7.0510783 11.3905945 9.0362425 0.64491665 5.343025 11.529519 0.2794565 -11.134269 4.9998755 11.916369 2.0520263 -0.34771872 -5.60391 11.56471 7.7149105 -2.2511435 -4.0895834 1.8227712 10.0028925 12.774043 -7.191846 -1.692831 5.9250035 -8.9885 2.4214032 8.145963 -0.954143 -17.914019 -1.4239216 -2.707071 -1.4225461 11.645095 1.1069896 4.167517 -8.035279 -6.5479236 2.0068576 -6.055127 -8.371875 7.255483 -11.356384 12.023894 5.8786693 -5.057006 -0.38346332 -1.5979421 -0.14653039 6.3063145 -2.4311254 4.1894646 -4.273341 8.291346 4.010168 -3.6731977 -5.6319275 11.220381 -3.1583962 -5.190147 -0.36209387 7.9120293 -2.696519 -7.6002765 5.269543 2.647042 1.637492 14.715641 5.4253445 -1.3306247 -2.7068193 -10.087125 1.4703492 3.5111876 0.81676924 -1.0411427 -4.443943 -3.4705565 -11.621488 4.738497 6.6805797 -0.95198494 1.2519976 4.564376 -0.9090316 9.640978 5.7830215 -2.3202355 8.842927 3.660934 1.8499014 9.149085 2.1926374 -5.851025 2.9676228 -0.47919673 -2.077853 1.8535676 -10.031911 -9.486797 0.6384109 -13.463324 -1.8989527 5.355147 -5.2382326 -0.48501128 -4.167953 -1.1553535 7.9911904 -3.9245846 -2.832833 0.009505346 0.5862264 5.093448 -0.9911952 3.9289355 2.3052883 6.6250753 -7.5528417 -6.6852803 -2.0472128 2.8721159 -5.38598 5.1467905 2.6326854 -3.6133976 4.4749055 8.658752 6.201868 2.322501 4.3707814 -7.012965 1.1319711 7.9518733 -10.064735 2.825241 -7.4640636 1.3893403 -6.7418027 -4.6980963 4.0944304 -6.0038176 1.7604449 0.73922455 2.400694 5.356045 0.91408855 0.79261345 2.4242084 5.575651 12.278757 12.363855 -3.4497323 6.966664 2.7826915 -3.215949 -2.6676679 -6.723191 -7.6758075 -6.29188 3.8112662 8.153953 -5.1962514 2.9886897 -0.43282416 6.271573 -3.7338455 9.725527 0.70613813 9.841629 -5.348316 -0.6322901 -6.372313 0.73563915 0.62349975 6.087691 4.1738644	Pemetrexed disodium is an organic sodium salt that is the disodium salt of N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antineoplastic agent, an antimetabolite, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor and an EC 2.1.1.45 (thymidylate synthase) inhibitor. It contains a pemetrexed(2-).
102357824	3.6190906 3.6825643 -2.2579553 -0.9586156 -2.9768748 -4.916242 -5.0253305 0.4912711 3.2574582 7.3358226 8.483633 -7.5225215 -2.9534633 11.178414 4.2883143 -2.3072367 10.0138235 -0.9515409 -9.888417 5.043107 -5.060464 -9.746893 -8.301465 0.19719464 -7.254836 1.1716926 -1.1179829 13.162243 -2.7411993 -5.1535215 2.042289 0.13832527 -1.9911909 6.2519207 9.353485 1.1078588 -1.3111783 6.621597 -4.6536174 -1.816935 -5.626048 2.6391146 12.772633 -2.031086 -2.727951 -3.0527527 3.2475893 -3.3134274 -3.8210554 5.803752 6.443501 -3.8894777 5.7398334 1.8674741 0.483265 8.955975 -3.0933487 6.514008 -1.541025 -0.8213124 7.587159 -7.3986907 -4.685346 10.39575 -4.484597 -2.388821 3.4039302 4.258786 2.9591873 -1.7122585 -3.6878738 -2.5160956 -4.453214 -1.0127982 3.9911091 -4.646816 -1.68572 14.171054 6.0344777 7.868441 -1.5606102 -2.4524896 -0.027894039 7.5399375 1.9096018 -5.3036366 1.3988177 -3.0412123 13.33918 -4.044405 3.8108606 -0.6662337 -5.2801757 1.8482252 -2.6896758 4.0811453 2.6513393 0.94625694 -4.7147207 -0.3532266 -1.0398942 -8.402055 -8.421297 2.2599473 4.758797 5.3931947 -4.5671186 -9.419602 -3.017006 7.187778 -10.300925 5.434222 2.8318462 -1.728253 7.775602 -2.839612 -0.55108404 -1.9810896 3.972541 10.845999 5.16885 3.2109473 -5.854913 -5.249295 9.829951 -11.329017 11.648568 1.2283597 -2.075488 8.279953 2.9931998 -0.08525705 -8.152315 4.328101 9.568663 5.0717583 6.331459 2.0380542 8.50134 7.992537 -6.0835705 -0.080765575 0.5968476 2.8839357 4.0060315 -5.758389 -7.46177 6.634559 -3.3162506 -1.9463177 -1.2722857 -3.0989118 -4.2332854 1.2516912 3.7274024 -0.38619944 5.6767864 3.099714 7.289384 -3.1243627 -5.0282874 1.7538176 -7.435006 -1.0210944 -6.771124 -0.15462425 11.029338 2.7988505 -7.1997337 -3.969465 4.324796 6.2155514 2.5536938 -0.3054194 -3.619488 -2.1692688 1.4247009 7.2770767 -2.3206697 2.4684165 -4.703955 6.8645415 -8.876034 -1.5261524 5.1484637 1.7760837 -4.197751 3.3992395 2.6483092 1.4417284 7.289476 5.960085 4.5823584 -2.5401285 2.6035688 -1.3787712 8.342996 -1.1620944 1.3786355 3.5364175 -0.47435126 -2.3388045 6.1151557 10.5987015 4.642989 5.0410323 4.016807 -1.1521567 1.9503108 6.745715 -1.2518704 -2.065878 -4.446439 -7.723001 2.6676378 1.6477509 0.41523963 -4.135231 -0.25838 2.0812309 3.069213 -5.7227592 -6.982995 0.27234194 -0.49743295 -9.778091 -2.0935323 1.8134396 2.9043174 5.3407116 -0.5388793 2.8902075 5.294086 -2.506751 1.7349933 3.4412177 4.940651 0.39699954 -5.323698 -9.404254 -4.5393806 -2.5269957 -7.2365623 1.9174552 -5.1585608 -1.9100052 2.7178564 3.6317708 -5.2399487 -5.726504 2.7049637 3.5121472 -0.23504317 1.5609852 -1.2896218 6.313466 4.8012033 -5.548386 1.5782646 -1.8100388 -5.8830895 -0.49877912 -2.848908 0.118840694 -3.447978 -7.009102 2.1678984 -0.34663686 4.0691624 0.0653795 1.0637505 -2.2540035 -2.433344 10.994299 9.096377 0.26937282 -2.4809225 0.77425086 -0.5653981 -5.3314486 -12.199519 -4.0728803 -2.474786 3.9381013 4.5936446 -7.3323646 -8.540804 -0.4832182 12.058278 4.7299905 5.979918 -3.0709193 13.118023 2.59155 -2.360674 -11.949497 1.532926 -3.6633186 3.5361538 7.664988	9-deoxy-hymatoxin A is an organic heterotetracyclic compound that is isopimarane in which a hydrogen at position 2 of the 13-ethyl substituent has been replaced by a (sulfooxy) group, a double bond has been introduced at the 7-8 position, and the beta-methyl group at position 4 has been oxidised to the corrsponding carboxy group and coupled to position 6 to give a gamma-lactone. Isolated from an avendophytic fungus, Xylaria sp. YM 311647, obtained from Azadirachta indica, it shows potent inhibitory activity against C. albicans and Pyricularia oryzae. It has a role as an antifungal agent and a fungal metabolite. It is a diterpene, a gamma-lactone, an organic sulfate, an organic heterotetracyclic compound and an isopimarane diterpenoid.
104818	-1.1665449 1.214598 -2.2413723 -2.4477594 1.1416502 -5.2813563 -2.2951992 2.5462196 -2.1446538 2.4267232 3.504361 -3.666175 0.26564 -3.7803159 -0.35921252 -4.557238 -0.38181403 -2.0292404 -5.795505 2.6925573 -2.8817663 -2.0686178 -0.64330345 -2.7649186 0.08101565 -0.22379117 2.3535752 1.5054777 -3.3785243 -3.1858227 -1.1119621 -1.3663112 0.22113177 5.330312 0.7742783 2.2988544 -2.0288117 2.326823 2.3310983 2.4680119 -1.8863796 1.3173034 -1.2317219 0.6878359 -4.402187 -0.96687007 0.6085044 -0.544369 -3.0957773 3.496813 1.8290942 1.813465 2.1478257 2.0698912 0.5397005 1.6728368 -0.57388043 0.18098408 -2.2858589 -2.6397145 2.5507727 0.6302846 1.9311914 -1.0845081 -5.0628443 3.0114298 2.8920653 2.9938364 -0.6672615 1.5719439 2.4641972 1.7311286 -4.756583 -0.5857101 -2.673409 -1.3559153 -3.336328 0.042281553 2.8030825 6.46442 -1.8754922 -3.1517584 -3.8014555 4.0670476 2.0715125 -2.118372 -3.0147371 1.8392718 2.0318234 0.99495286 -2.2996154 0.52894443 -3.0084896 4.331805 -1.8007395 -0.4289942 2.927353 -2.77147 -2.397154 1.163476 0.82118237 0.43841434 -3.2754447 0.35714185 1.2920089 -2.2361724 -0.4694775 -2.3279839 -0.35605153 1.915988 -3.976198 -0.72366196 -1.6327779 -0.06901591 2.1399922 -0.52022356 3.0941715 2.6019254 -1.1446345 4.4630656 1.2112999 -2.0945535 -1.8799407 -2.081511 1.1121862 -1.7936954 6.414029 1.5820305 0.03393902 2.0709429 4.5063357 -0.5958139 -1.9873965 5.3107505 1.6628273 -2.014233 0.03966415 -1.1384606 4.4868593 2.7356904 -0.30118957 -2.8278716 0.08803818 0.8250556 4.4446664 -2.341378 -2.916123 4.295623 -3.1004624 -1.1952695 2.5301652 -0.7638093 1.0657203 -0.9341809 0.5898226 -0.5275109 3.1482096 -0.48025423 2.3686163 -2.1224613 -3.7906194 -1.8283648 -2.3873463 -0.13428913 2.566352 -3.4920545 4.807565 2.6324284 -3.773868 -2.264255 -0.81974065 0.70367646 3.2408245 0.42348742 1.0543679 -1.1129148 3.6089394 3.7422307 -1.7018793 -3.8442073 1.4069539 1.0394382 -1.7097129 1.2311016 1.4119221 1.8963636 -1.6521436 -0.059280127 1.8147054 1.255209 5.888518 2.093352 2.0530136 0.03233815 -2.3813477 -0.14131084 3.6174428 1.1483731 1.4831358 -1.2200935 -3.4236522 -4.580217 1.6723435 3.9798753 -1.2296318 0.40879777 1.6204716 2.6510365 2.5086734 3.5665154 -0.8280641 1.7483611 0.13277175 0.19996202 3.2479749 1.7373062 -2.0059235 -0.6619825 -0.67966104 0.9013758 -0.28773734 -0.50255716 -4.1461687 1.498468 -2.3377523 -0.03967063 -0.0264626 -0.6704678 -2.0010378 2.546782 -1.7544858 3.000151 -3.917503 0.36860663 0.7088916 3.4669025 2.817825 -1.1203606 -0.69103825 -0.66385865 2.0385008 1.4092637 -0.87474394 -0.73575443 -2.039022 -1.5805995 3.2379487 -0.6387135 -0.99129444 0.6106006 2.5614886 0.52583426 0.37034276 2.211825 -2.7722578 2.321434 2.132908 -2.209826 1.8279892 -1.5036402 1.0464909 -3.2633274 0.456047 0.64583516 1.2104717 -1.079422 0.83166677 4.9006605 2.3216968 0.33839256 -1.5983441 -0.20898192 2.5308042 2.623249 1.7981101 -2.057575 0.32974806 0.4833311 1.3587366 0.017448448 -2.6669717 -2.107329 0.4515062 0.47480226 3.5634418 -2.442647 2.444825 0.63404816 1.6424166 -2.2550411 5.8915553 -3.7137194 1.3170109 -1.3173478 -0.38677323 -3.054072 0.586962 1.9444494 2.441178 2.3247585	N,N''-sulfonyldiurea is a sulfuric amide and a member of ureas. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor.
129320371	4.9160495 7.495793 0.30206758 -3.2909033 -3.5134952 -5.366687 -6.2457876 1.4726425 -7.880104 5.7320285 10.209003 -3.815847 5.153456 4.9377346 2.6206295 -3.875414 5.9153337 3.310166 -11.080744 3.9928443 -1.1097602 -3.7173095 -1.3972013 -4.2028756 -6.519918 0.5504464 6.183713 8.572858 -3.5623145 -4.0075474 -1.0166693 -1.5548346 -3.7155187 2.4723876 11.401502 5.723464 1.9721644 -0.06930272 1.6026812 0.9183777 2.9838219 -2.7029343 -0.5703974 0.96202374 -2.3421836 3.7361274 -0.0899238 -0.7913954 -1.8793004 -1.8424854 5.168146 4.1852107 1.7122372 2.1016414 -1.9981828 -1.2776039 -4.507561 1.197471 2.415088 -3.291243 1.2834318 -2.3177135 -2.2954345 4.1974907 0.56056273 1.2328879 3.420551 1.2542763 4.040698 -7.947972 6.3751354 -0.29606336 -4.0294547 -0.5962991 -1.1306386 1.3490332 -6.097826 5.778412 2.5398257 4.852002 -2.3468592 1.4038767 1.5033643 7.768324 0.7348081 -2.3097272 -4.739193 -3.4125652 6.5103226 -2.6762288 2.648156 0.9702331 4.9435554 -0.69596624 -2.33987 1.9872539 -1.7409881 -0.15207034 -2.645155 0.88246137 3.7094808 -2.0475767 -3.9383698 -2.1337771 -1.7529703 4.1466837 -2.6984582 1.5200479 2.6864154 1.2491351 -3.0279372 -1.8830308 -7.535088 -4.820271 -1.3276311 -0.050165545 -6.9071198 5.9313927 3.078495 6.0901403 6.6176147 -1.7971087 5.9067693 1.8822687 5.457017 -10.828084 6.5689707 5.44705 -3.5930035 3.820319 4.447761 -2.2162073 -2.8524392 1.6125826 4.184555 -5.471597 0.66536474 -1.0139132 6.0447206 3.3466072 0.87808996 0.6335242 2.7402267 3.2605953 4.731444 -8.584503 -2.6429343 4.1685324 -2.5911255 -3.9015768 -2.9928443 -1.9741353 -5.5467596 2.7527525 3.259426 -3.3826632 -3.7656636 4.594313 7.057969 -1.1326226 -5.4712834 7.669197 3.286916 -2.188349 6.3498497 1.1258243 1.2815913 6.9804845 -0.45821595 1.0798753 -2.8818862 8.399167 -1.3396766 2.1681786 -3.2741346 3.8200538 6.698523 1.2618848 -0.90402114 -1.3261203 2.318528 1.0111399 -7.1371694 -2.870038 1.9056503 1.2006487 -5.1362753 -2.0948381 0.7127141 2.3547173 2.5527966 6.7266808 3.3197308 -3.4694414 5.122075 5.507234 6.5845985 -0.9000801 4.5835958 2.5883808 4.2692547 2.3447046 -0.46330473 -2.2396905 1.776589 -1.4637192 1.1841216 -5.664242 4.77722 -3.2269409 0.51434654 2.8541603 5.9428434 -3.5205946 3.409313 -3.6510801 3.535873 -5.114589 2.185561 -1.9323162 -0.7758046 6.1050415 -1.9854453 1.1359289 -5.519369 3.5319939 -4.9383264 -1.1532199 -0.78209364 4.1189046 2.575993 2.2059257 3.7230709 -1.507454 2.9496024 -4.19554 -0.9511434 -5.0635757 -4.240559 -8.842288 -4.7817473 -1.6638669 0.7629907 -4.5910068 -0.6172989 5.809568 -4.512612 0.8501763 -2.8601575 5.7369184 3.4076693 2.7421782 1.6431621 1.2061636 1.312019 -4.592303 5.8301425 0.7452537 -5.188283 -2.8808026 3.3513467 -3.800034 -3.2066424 -3.6215444 -1.2481208 3.7489748 9.1027355 0.13849975 4.7800274 0.018033668 -2.0564642 -2.4996517 -0.8728365 0.55638427 -1.5335145 6.2030573 1.2900107 4.898324 3.685123 -2.8987443 -7.295011 6.632915 -4.7969446 4.0736165 3.7264311 4.1726956 -0.06822379 0.33382002 4.67746 5.9212756 2.3677235 2.1891236 0.44287345 -0.12318665 -0.110627994 2.3077896 -1.5697486 2.8134105 1.8373457 0.5843849	(2E,5S,6E,8E,10E)-5-hydroxydodeca-2,6,8,10-tetraenal is a polyunsaturated fatty aldehyde that is (2E,6E,8E,10E)-dodeca-2,6,8,10-tetraenal in which the pro-S hydrogen at position 5 has been replaced by a hydroxy group. It is a secondary allylic alcohol, an alpha,beta-unsaturated aldehyde, a polyunsaturated fatty aldehyde, a hydroxy fatty aldehyde and a medium-chain fatty aldehyde.
86308369	-0.89561313 6.2519336 -3.7258744 -4.772378 4.4499917 -7.1677628 -8.027778 4.907727 -5.4568925 3.791481 5.5914025 -8.717396 0.22426908 2.3862617 3.5254583 -4.3698254 0.324638 0.84693384 -11.22457 3.0362725 -3.8006527 -1.2633603 -0.914993 -8.458598 0.9904695 0.8472677 -2.5705886 8.63597 -4.9103823 -6.7818413 -0.78689295 -0.67253417 2.8585467 3.8685763 0.09569092 2.7707236 -0.51543367 5.919282 -0.1238114 0.2023468 -5.0307074 3.7513804 -0.6041887 -5.160103 -3.2494733 -3.4883113 5.6566796 -3.7882574 -3.3225815 4.232983 7.4950304 -0.22107032 4.3312817 1.8495374 -0.5455451 -2.425764 -3.8925245 -7.0623817 -5.204755 -1.5437777 0.91074896 -1.6798221 -1.1969225 0.91514814 -1.0290678 3.4872036 0.5977463 -2.3111427 -1.5920929 4.9613996 2.028538 1.9586293 -4.392077 3.2049775 -4.843288 -1.1643392 -5.3824196 4.6238008 5.3600745 8.599919 1.2074896 -4.2648344 -1.8487325 -0.02156499 -1.2943743 -2.2538278 1.3822148 0.292857 8.185738 -0.002960816 -3.3986547 -4.992383 -0.71649367 1.4306703 1.5491016 -1.3474666 1.4573942 -4.2473726 -4.5692663 1.7960668 -0.9777314 -1.4744389 -5.7223935 -2.4260025 2.6149728 1.6718342 3.1281896 -6.309885 0.6099982 5.3157353 -3.1110876 -2.1100297 -6.581724 -0.30943075 8.352689 -2.8471775 6.4643893 1.9260569 -0.63551927 7.0620966 2.9489996 -3.2054987 -5.1969233 -0.6666158 6.170958 -8.227729 7.4381576 7.2732735 0.7621642 2.4348173 8.266296 -2.231421 -5.101529 4.954264 4.347926 3.7347448 -3.9739285 -3.1826067 2.574409 3.2053113 -2.8290355 -0.78030115 0.52835536 1.9714257 10.31105 -7.5345902 -1.2366197 4.8471446 -7.4770126 3.2932055 9.730693 -3.2869084 -7.4034925 0.7810889 -2.1051867 1.5614202 5.549654 1.7110045 3.7906728 -6.3774223 -2.8213093 -2.6796782 -3.2912388 -2.8220263 9.014419 -4.2538605 10.812397 6.309416 -5.0404177 -2.8750207 0.9723441 -0.3886351 6.155848 -1.4331194 3.725058 -4.496699 5.37118 -0.11362213 -7.2969966 -3.6055384 6.3355136 0.0630562 -6.415425 -4.6887546 3.899826 1.9480993 -7.0135427 2.603917 -0.32777995 1.5768617 9.070236 -0.6857713 -1.9693711 0.33041465 -7.5816665 -2.5287673 3.2009773 1.4407806 0.4612144 -0.18256374 -3.5963955 -10.976303 0.3349092 3.9501963 1.4105607 -0.8314695 -0.38520026 -0.24156359 4.9751315 3.8726463 -5.2087336 6.9362154 3.384478 -1.2346776 5.521715 3.447928 -3.1090498 4.8534408 0.96073794 -2.2196648 4.2433786 -8.525722 -9.355719 -3.6429682 -9.908035 1.971232 5.2443843 -4.3887577 1.4289533 -0.8777087 0.60667956 9.683981 -1.1145358 -3.8054652 -3.1482193 2.8830335 1.4368734 0.27863234 0.6676877 -1.2838724 3.5512428 -2.3538654 -1.7511367 -0.13315484 -2.800101 -3.8416188 6.4534187 0.5360701 -2.9110296 4.61824 2.1365194 4.86148 5.706699 1.0482666 -5.4625626 3.0669124 2.93576 -6.4807477 0.56621057 -8.090154 -0.53202313 -4.134872 -3.932725 0.87094015 -1.7773201 -0.99838597 -2.7432585 3.6499164 0.8115626 3.3822525 -0.8411689 -2.2411883 3.4863272 6.544533 10.778505 -3.0117643 1.9888706 2.8587654 1.1375684 0.6280328 -5.519999 -10.253728 -5.063248 3.0851288 4.230481 -3.4881544 5.5014663 -1.7129036 4.65002 -1.7165792 3.1317196 2.558953 6.04091 -2.0261064 4.89337 -4.8158126 2.525678 2.2822642 3.1161828 7.0733056	Propamidine(2+) is a guanidinium ion obtained by protonation of both guanidino groups of propamidine. It is a conjugate acid of a propamidine.
613729	-1.8273644 4.667009 -1.4991846 -2.051941 0.559018 -6.253627 -6.9094653 3.8412125 -3.684631 2.1236367 4.501946 -4.5662274 -0.20919792 7.137477 4.239453 -3.1287258 2.7840738 1.0348419 -7.178072 3.3871708 -4.121991 -1.1133261 0.25688386 -4.371924 1.6508845 -1.2080649 -2.2134285 4.9371924 -1.7506292 -4.006753 -2.6237288 -0.8254107 2.8470607 1.1560981 -0.65470445 4.0159597 2.419762 1.5263635 0.23652895 -0.29564333 -1.8604583 2.4442177 2.1816592 -4.427323 -0.958279 -2.2758062 7.1781425 -3.0370066 -0.25713998 2.5076027 6.181729 0.11828903 2.5347364 2.729194 -3.6063962 -0.8466181 -3.615449 -5.9344783 -4.6691995 0.5951625 -1.0950001 0.18010128 -1.2519152 0.61772275 -0.71802586 2.9985385 -1.5937616 0.82032514 -1.4827847 3.1204636 0.4542866 1.5572369 -0.84167606 1.0560775 -1.4310926 -1.9318722 -3.6588311 7.553215 4.4800406 6.4351044 2.6246643 -3.0572739 2.4934223 0.027156219 -2.3228216 -0.9330914 1.9270586 -3.2430594 6.5571475 -1.7740681 -0.7514087 -7.596426 -0.81611246 0.23643695 1.2937175 0.2002176 -1.2939516 0.109801486 -5.7641954 0.017843463 -4.497458 -3.6740704 -3.7468405 -2.151772 3.5684838 1.4502114 0.7908857 -4.489756 2.493901 -0.4634966 -2.5670044 -3.7092197 -3.469537 -1.6390584 5.918689 -3.7381182 2.628468 0.31979278 1.2774357 5.5337505 1.8665304 -0.42563364 -4.3895907 -1.4323446 7.932033 -5.462947 2.488295 4.8322415 -0.27417803 0.047030754 4.6115546 1.1170957 -5.6872964 1.2243257 6.139431 3.9137614 -3.3178053 -5.910001 -1.5448755 5.150627 -1.7523985 -0.6036848 -0.55184865 4.930282 9.594742 -4.3166194 -0.29701608 -0.050204493 -5.3297133 0.35511932 9.771627 -5.844868 -11.3505945 2.3880186 -2.2775774 -0.08012128 2.0107543 -0.78897935 0.10289271 -8.068432 0.1200248 -0.47731003 -3.197589 -2.9270713 6.331111 -1.4513724 8.622578 3.0482981 -2.4888144 -3.581873 -0.47711262 -0.6662682 5.721695 -1.2306817 3.3772926 -3.5124228 4.079936 -1.2038903 -5.1046286 0.74228823 7.0907607 -0.48681575 -5.8692284 -1.5966389 2.6914651 1.1442077 -7.0641856 3.4748929 -2.002084 -0.5113928 6.2053056 -3.142438 -0.8011839 -1.8572295 -5.8733745 -2.9971902 3.7985 0.13424855 -2.4583902 -0.8585674 1.0638319 -8.858645 0.8008423 2.4562922 0.37121245 1.2904036 0.37138206 -2.7253206 5.7993045 1.9218446 -1.3161597 7.197679 1.3524323 1.7783201 4.4539547 1.2368317 -2.0633204 3.3816955 -1.7693563 -3.7564304 1.7813382 -8.360429 -5.2153053 -4.885529 -6.0048556 0.8084507 7.474265 -2.5407755 1.91159 -4.1447635 2.4500408 8.870074 4.1351523 -1.379472 -3.6474757 -1.4475707 -2.7209876 0.6497079 0.7670871 -1.7933005 0.04416264 -6.1021338 -5.288655 0.4096782 -0.6859411 -2.9410458 3.9202905 -0.52854705 -5.501906 1.8840414 1.4535846 5.511543 4.739942 -2.090281 -3.3643353 0.020285867 3.7929378 -2.9063377 0.55243564 -7.613806 -0.9667822 -2.2506568 -5.9053426 4.8104963 -6.442787 -1.7721672 -3.315949 0.25833848 0.061273076 5.3058553 3.1206243 -2.3672712 0.94238555 8.281183 9.800537 -2.96667 3.3485825 5.2366266 0.15420789 -1.2866113 -6.985862 -7.225235 -4.3725166 7.3594737 2.6486726 -2.0244546 4.120877 -0.763053 5.346061 0.77235603 0.57805824 1.8993056 5.4376874 -2.4322836 2.6753697 -2.7271178 1.3543686 0.07018672 -0.20525256 4.172768	4-phenylcoumarin is the simplest member of the class of neoflavones that is coumarin substituted by a phenyl group at position 4.
131801649	-15.705922 35.117786 -41.287437 14.647515 -9.538798 -22.060589 -15.490893 0.10655338 -17.071531 12.923211 -8.742633 -37.89078 -5.4568744 13.9756975 -18.02624 -1.5014626 8.29303 20.14803 -39.320415 14.09133 -31.648634 -21.147741 -18.98749 -29.850445 -20.177387 25.39022 -0.33124158 24.040098 -16.356129 -22.53438 -9.534869 -10.594725 18.621754 37.44578 27.579952 10.311199 -22.635267 -12.581951 -17.612263 7.221487 -1.6161201 8.078699 -6.520975 -4.4263253 -34.703846 -17.023912 10.234906 17.956488 1.4357522 15.609638 12.479869 -5.239661 14.1514845 16.93276 -3.4574227 1.5826502 3.3784769 -5.2978587 -18.044786 -5.2589645 1.7465597 7.0489464 5.2753015 28.425093 -21.191729 -0.7490924 25.627483 43.528706 -1.6012061 -10.022363 -1.7501745 39.085533 -36.075893 -31.59657 15.761324 -33.862568 -35.48115 42.12995 37.19732 40.690872 4.926332 -38.24109 6.9889 46.66593 6.344405 -3.9463296 22.583523 -2.400708 52.230854 -30.638115 -4.1787353 -20.516575 -4.7206035 18.263815 -33.81559 37.15386 -3.27989 -6.899872 -19.995766 -6.7566757 -2.9755383 -32.739365 -50.032257 -12.291145 60.944344 -2.9089081 1.4863151 -18.788012 -10.50115 55.32074 -23.178703 -31.432991 -37.680084 -8.734386 46.52189 -20.742826 25.95814 -0.087299526 19.913258 40.949757 12.67634 -13.383243 -53.25508 -17.976295 49.889008 -54.85092 73.656296 22.74745 6.8232865 47.143124 46.17451 -26.464296 -44.332226 36.465603 69.93471 7.376129 24.950924 -2.6239312 32.230305 39.86225 -8.740561 -22.168266 4.8907924 46.672977 53.51404 -8.202598 -18.78679 39.84974 -34.052208 -1.2470529 16.62595 -3.710089 -72.44536 -2.3855026 -3.091022 -21.48451 64.23038 7.6186695 26.212837 -51.026314 -25.076181 10.332328 -69.489 -12.473745 13.027722 -29.56777 64.3446 35.726738 -23.04091 -35.890694 -24.920374 19.79726 37.082355 -18.115528 3.4036064 -28.79006 18.42215 48.761074 -23.191137 9.406738 8.681969 -3.167315 -31.17783 -25.513369 37.770393 -26.296429 -4.749371 24.280361 29.879272 -6.562599 51.084217 31.668997 22.964237 -15.689935 -29.49168 17.73596 20.032299 12.330906 -2.765037 -2.2632768 -1.2982271 -46.88311 25.84306 40.21121 8.570467 16.269081 12.915017 -21.69184 2.3223422 14.768502 27.902983 22.013487 21.929802 -2.3759694 47.46524 18.109879 -0.71395105 -10.31022 -21.218372 -7.009178 34.688152 -57.392025 -23.489883 -11.375358 -56.06966 -27.354 5.5667543 -25.081652 -19.04371 -9.053585 -7.9063525 19.878782 9.875186 -4.60543 0.21449292 0.23713964 20.548908 0.47894597 16.323994 -9.66746 10.448949 -36.67544 -26.254297 9.464562 -11.817098 -30.534721 16.169668 0.3390688 -4.1027827 8.654114 59.544212 25.62401 -19.06147 22.604017 -25.871103 30.598642 42.56205 -43.513927 -0.8786263 -23.089787 -21.73054 -30.593632 -52.8714 9.009048 -35.777256 -6.720757 5.960877 11.54517 33.643192 18.016203 -3.3041148 -11.097843 -6.9893794 31.497665 33.06172 -26.53282 10.451986 3.955064 -18.9141 -35.023056 -55.318317 -31.518393 -23.385086 21.36606 36.585938 -35.270885 -13.623802 8.997517 47.2877 -2.6329908 6.8139973 -35.583008 51.242874 -9.29885 2.7728171 -35.39406 27.241344 -12.065913 -0.75374377 18.587013	Cinnamycin is a type B lantibiotic consisting of a 19 amino acid tetracyclic polypeptide produced by Streptomyces cinnamoneus. It is a heterodetic cyclic peptide, a macrocycle, a type B lantibiotic and a L-cysteine thioether.
131708327	-11.404536 22.968246 4.348484 0.27518594 3.2380044 -80.4327 7.0471063 4.511623 38.343323 15.627309 4.031138 -20.669699 -35.186523 21.253805 26.80161 -17.711472 12.088389 -28.25169 -79.08355 44.00664 -34.52575 -49.02901 -32.03417 -20.827047 -25.529718 6.2612753 8.567034 20.346203 -6.966045 -15.354489 -0.49195075 -2.0822442 9.69651 41.239956 50.52317 9.892168 -17.588776 36.76077 6.502536 0.08138867 -34.7431 14.172578 -0.7528505 9.393875 -14.929221 -1.5656059 4.713558 13.154136 -11.408921 72.18932 23.777304 1.2622297 38.901516 13.8373995 44.56975 13.760813 -23.765388 33.619102 -15.819039 -10.742812 22.909771 -25.238438 1.4914168 16.191076 -32.20618 2.353343 17.602407 20.353025 2.648501 -19.840797 9.449191 8.676247 -30.903982 10.499912 -4.8571267 -33.23091 -61.89977 43.751335 10.896604 22.758333 -24.080778 -30.249475 -16.64557 17.30434 19.043789 -14.013091 11.836899 14.600232 29.5316 -8.716989 -1.3718834 -6.020516 -12.641286 17.176126 -6.87461 -16.142553 37.62755 -0.5620497 -3.63189 -7.029433 17.674631 -3.1942713 -52.54081 3.4226387 34.336872 12.173672 -14.630113 -2.5948966 6.5855474 12.724186 -42.03137 22.290071 16.936289 -10.197427 44.175903 -29.30425 -9.614988 22.029755 31.156862 41.00007 38.35522 11.535621 -41.55342 -29.150635 31.765974 -58.239822 61.5903 20.647331 -42.06167 27.66059 4.267267 10.983548 -35.435352 57.062096 69.78298 12.818203 24.525513 -18.63297 50.08594 46.174538 -31.337635 -6.5909877 13.243429 13.571139 80.199005 -25.184227 -31.551088 53.065357 -35.7712 3.5122728 35.44538 1.1077665 -16.920887 3.215782 0.6370527 21.340109 64.144356 23.052544 59.433075 -12.468486 -58.453617 2.576036 -33.09345 9.244785 19.902016 -14.66884 93.66621 22.40089 -45.48732 -10.442098 31.733349 33.84924 33.06254 -5.591601 -10.82885 6.852464 49.348488 48.782066 -12.696138 -7.5670657 -31.822098 18.50525 -38.712685 1.7979023 6.6415396 -2.4315715 7.7427907 -24.039831 18.929075 -0.87406147 28.292292 22.107452 19.51061 29.016266 -0.94232553 13.950745 21.01173 3.7098439 4.0449157 1.9127215 -5.423903 -19.445848 29.293419 55.070168 16.712872 4.1217246 -4.3266373 7.7913933 5.563971 36.04031 -1.8755009 -6.0277376 -25.698057 -10.649264 -4.8801208 25.496038 -7.90901 -8.37945 8.688627 -23.578688 -17.043667 -7.9276996 -13.511719 33.71491 -12.453259 -41.69785 -28.542328 21.100372 16.806978 18.538843 0.29283443 22.536366 7.924695 9.274438 -6.796783 6.5540485 37.219902 -1.1928685 -50.328262 -22.102518 -11.116799 -9.270857 -8.833877 -2.0547535 18.176558 5.5074563 18.568707 -28.45975 -15.453264 -12.898891 12.807837 15.46104 -19.111244 21.362661 11.335968 25.197096 6.9312754 -51.186848 -15.479043 14.066875 -20.581263 -22.604422 13.980805 1.9907799 0.8489147 -23.901655 22.482115 21.641005 30.750694 0.47547436 5.741027 0.37239742 4.464733 17.167656 55.075916 38.460693 -4.3436174 -23.826813 29.00719 15.726059 -8.006988 -10.563431 9.856696 10.752145 46.151848 -39.05435 -11.083935 -12.462394 48.391914 13.6905 30.896933 -32.647957 60.896317 -8.241409 6.442937 -50.762386 -8.752455 -18.19224 38.338306 13.451385	HP_dp08_0002 is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
5276454	-0.8679675 5.0751076 -2.8663223 -4.8036942 0.4905572 -12.858235 -4.9650564 3.737951 0.21296872 2.5619464 10.126614 -9.548304 2.703533 14.174883 10.818907 2.6985335 9.366493 0.836883 -16.651354 7.5344577 -4.7712836 -10.837643 0.8505558 -8.16459 2.2656598 -0.3086475 1.074357 13.253325 -3.3795629 -2.3303056 0.26891708 -3.27386 6.2859397 7.3242226 1.6346474 3.4203444 1.8616123 3.809948 0.1830281 -4.0526657 -4.7275233 3.731311 0.47923845 -9.638243 3.3888736 -4.7756214 10.6372795 -4.901408 3.2305741 13.120131 8.35109 -1.3252385 4.5738335 4.600234 -0.7039534 4.3914585 -12.63747 -3.5488894 -3.6735954 -1.2168884 -3.5289617 -4.7114444 -2.6644304 3.9254458 -1.3320284 -4.212184 3.236854 2.8786397 -1.6385084 6.1366167 5.603657 -0.632342 -0.7009732 2.2087548 -2.6518323 -7.7863064 -12.266535 14.784351 11.879411 9.358027 1.7777276 -7.0573015 -0.8005657 -0.7026687 1.431603 -4.3390884 -1.4538 -4.9076004 15.287624 -5.2257752 -0.71295625 -8.823912 -1.8250436 1.6172403 2.4646983 2.9312227 3.235399 0.6440132 -8.460387 -1.7900149 2.2857866 -12.222851 -12.882255 -3.1985018 9.002035 2.3966353 -3.3539727 -7.34957 2.9130259 -2.9913538 -6.4139504 -2.7583046 -1.594035 0.5522857 12.114859 -7.0548077 1.7856215 -2.95702 3.6685872 10.075934 5.9259152 0.10660921 -8.570051 -4.625393 12.443095 -10.785984 8.079184 8.150793 -7.055774 4.1351295 2.6050012 2.1077282 -13.232525 -0.8696941 15.805729 9.657016 -2.993373 -5.2508025 6.7203026 11.327653 -4.876749 -2.7343068 -2.1550138 6.2089705 13.73515 -10.878482 -2.965736 1.2737689 -10.211948 3.0539336 11.614048 -2.9873657 -20.325443 4.378799 -4.3527646 5.41098 11.497294 2.2747848 -0.8946529 -10.743012 -6.70727 0.17957777 -1.3133063 -5.041825 9.067119 -4.9136896 18.163298 6.694502 -5.3125052 -8.675619 -1.5224888 3.7872403 9.409261 -2.3909686 1.8978609 -0.99170464 5.049375 3.8425431 -5.3166785 6.7056446 5.5601196 -3.7285044 -15.65132 -4.9264197 5.686114 -4.1442356 -6.633688 1.8625445 -0.5727794 4.615786 6.5644283 -0.18349841 2.0183518 1.795738 -10.966351 0.64305645 8.210228 -4.0297976 -2.395371 -1.8216113 3.1712325 -12.329346 5.458096 6.054654 -0.4829281 -1.4159218 -0.6728454 -2.478344 7.0605326 4.5598774 -1.2423337 7.057197 -0.98524624 -4.631324 4.308146 1.391258 -1.3889033 4.2217064 0.50780976 -5.6752396 4.877179 -10.198518 -7.6302805 -0.023684993 -8.654918 -4.393987 5.6577573 -2.246684 1.6381361 -6.1971564 8.838542 10.791751 4.343068 -1.6662549 -6.0939527 1.177427 -3.1880126 2.3722177 -0.717836 -6.3074765 0.88857025 -7.7693577 -7.204427 1.0473517 3.2012908 -2.9789782 1.7950854 -0.70087564 -2.096273 1.8719566 3.5483909 11.352285 2.225245 2.7048173 -4.8500247 -0.15250428 2.436259 -10.372191 0.9003999 -5.0870047 -0.9567028 -7.471146 -6.8285656 2.978357 -11.945359 -0.4278444 0.11172929 1.6976471 2.4338381 6.734763 4.8673553 -4.4597354 0.06602779 15.491814 11.608 -4.531139 5.8948903 6.636558 3.0606856 -0.23241135 -13.952147 -9.093247 -6.712918 7.9903255 9.232873 -10.274925 3.338585 -2.1819046 10.589274 2.3361757 0.8800807 0.31824458 10.825642 -1.0138401 1.9267256 -8.860673 5.8494763 -7.479791 4.831582 5.635456	(+)-catechin-3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-catechin. It has a role as a metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (+)-catechin and a gallic acid. It is an enantiomer of a (-)-catechin-3-O-gallate.
11020893	2.5078359 3.1391597 -3.1020575 -1.9032774 -3.3616962 -3.8296406 -4.1217937 -0.52746975 -0.3155777 4.0982633 1.7197773 -3.403108 -0.55884874 8.150131 0.46995014 1.0787468 3.9715188 -1.7517389 -6.2003393 5.666918 -5.598601 -5.5986648 -4.8758874 -2.5205233 -4.2981105 1.7269619 0.29544437 8.39234 -0.09151946 -3.2478435 1.3940945 -0.27587724 -0.8719646 4.012263 6.897959 0.5883223 -0.4368165 3.223548 -3.357618 1.5894707 -4.14264 2.1131551 5.0653334 -0.5389847 -0.5618925 -3.7659512 2.8832002 -1.8047559 -1.0470806 5.2650814 4.8177366 -2.156688 2.4824047 -0.43506294 3.1704814 2.769517 0.20201194 2.878455 -1.2112887 0.84871686 1.298479 -4.4228067 -0.9286758 6.3224144 -2.4859014 0.61091983 1.7943548 4.131285 1.5035133 -2.3232007 -1.008604 3.9965012 -3.4213934 -2.5274544 1.3117381 -4.338758 -3.347723 5.529139 3.1936479 4.587974 -3.5387526 -0.6762176 1.1165028 4.66899 2.4966023 -5.983992 2.3495343 -2.5979977 9.009988 -3.4043384 0.4241781 -1.0723746 -1.2156935 2.273649 -2.6198616 3.9197319 -1.5481806 1.1992965 -2.7321835 -1.0637801 2.1294649 -6.3911004 -5.7887716 -0.4775862 4.06311 0.4602804 -4.7269993 -3.5397978 -4.0682964 3.0189614 -2.7413306 -1.0826505 0.73956674 -0.09416938 3.8634617 -4.368829 1.4237252 2.1085305 3.8077173 3.582379 0.7813373 1.7790961 -2.1829932 -1.978162 3.807431 -6.8645234 7.7689986 3.3586166 -3.2561557 3.8325245 5.3090315 2.2120647 -7.960001 2.3833373 6.4846187 1.897676 2.9546275 2.597765 6.2642503 4.4742694 -3.2619047 0.07722087 -2.016569 2.410173 1.895786 -4.1805816 -2.5606332 3.724837 -3.6393049 1.0644923 -2.219421 -2.114605 -5.5839887 2.4091508 2.7508025 -2.3368971 4.893438 2.3333745 2.574281 -2.7121906 -5.2636237 1.050169 -3.2268908 -2.673293 -4.4891396 -2.8654401 5.1026406 2.1200051 -2.3510787 -1.1428323 -1.2772648 2.7337456 2.0166702 2.0178874 -2.2840319 -2.4098418 1.3138299 6.217656 -1.9207153 -0.21953487 1.7360809 3.1987715 -3.9570222 -0.12695393 3.144227 -1.8626533 -2.3059297 0.429033 1.6687769 3.1451056 4.532818 3.7941773 2.8984632 -3.1176171 0.4774452 -0.12463552 2.129865 0.43894708 1.7134255 2.1006885 1.2612357 -0.6061583 2.836824 4.4024253 1.5220687 2.4503963 1.7991775 -0.70371133 1.2728896 3.7913558 1.7112198 -0.8261143 -1.3965826 -1.2599906 1.1835295 2.7028306 -0.6753423 -2.4324362 -0.37178755 -1.6635331 1.0416291 -2.6204016 -2.6495826 1.5453022 -2.1350827 -3.1342173 -2.8804703 0.87304705 -2.461977 2.1127656 0.9652418 0.5746511 2.667817 -1.5058491 2.4705293 0.99629295 1.4893745 1.1387486 -0.28200537 -3.2605228 -4.033555 -1.3641974 -1.6055398 1.8871937 -1.805644 -1.9006329 -0.029254384 1.7581757 -2.0765457 -4.3967953 2.474825 1.8317257 -0.6755024 3.5364819 -0.16849414 2.9067667 3.8564868 -2.601696 0.6230035 2.0718055 -3.8887732 1.3805287 -4.1434 -1.9585567 -5.239883 -1.2411096 1.4016856 -2.3373897 2.5653043 0.6335055 -1.6049935 -1.942791 -2.3792598 2.394934 3.8576453 -3.566124 -0.4417561 -1.3093314 -1.3773768 -3.666941 -6.425797 -1.9253395 0.71786654 2.5792193 1.4570323 -5.389987 -5.333695 -1.0550159 4.225728 2.5925229 0.34483063 -2.9908671 7.1406817 -2.938132 -3.12291 -7.755375 0.51982296 -2.4203405 -0.41504842 4.117794	Dihydroartemisinic acid is a monocarboxylic acid that is propanoic acid substituted at position 2 by a (1S,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group. It is a sesquiterpenoid precursor of the antimalarial drug, artemisinin. It has a role as a plant metabolite. It is a carbobicyclic compound, a monocarboxylic acid, a member of octahydronaphthalenes and a sesquiterpenoid. It is a conjugate acid of a dihydroartemisinate.
71296132	1.863952 9.907433 2.4038665 -3.3723352 -2.254737 -22.599873 -3.1522555 -0.22783962 10.566513 7.947597 5.636613 -8.637064 -8.890786 12.45549 5.7721086 -1.7176814 10.574187 -8.374553 -24.176836 14.575497 -11.242871 -17.206007 -14.865076 -8.695683 -11.425553 4.4041595 2.7707417 16.215694 1.078036 -7.7565417 2.9012625 0.053818613 4.1282797 11.828137 19.696432 0.29383832 -3.5842211 11.331269 1.0297799 0.94858176 -14.383893 6.056534 5.8392873 -0.97137237 -0.6989161 -3.2903664 3.775818 1.9647453 -3.3794823 20.54203 11.38964 -5.428729 11.590588 1.4266294 14.535863 5.052685 -4.3489695 10.607608 -5.3780684 -0.2394565 5.571169 -8.351487 -2.9190013 8.755814 -7.509569 -0.06928304 4.9333763 5.263449 1.125518 -7.763285 -1.5502343 7.241875 -10.990212 1.8140938 1.3685805 -11.134152 -19.58872 16.553192 4.8596735 6.9182324 -9.47547 -10.562774 -5.8274446 6.7093606 6.7941995 -8.386589 8.672136 -0.42271662 15.665969 -6.723077 1.3625972 -4.253561 -4.677844 6.0500703 -3.652461 -1.2570955 6.441138 2.5651386 -4.1428685 -4.5112877 8.620249 -9.877694 -18.51615 -0.07619169 12.948529 5.8660045 -7.222562 -7.874359 -2.3768132 10.038897 -11.676148 4.849978 6.5306115 -2.046097 19.326935 -13.994298 -1.7078081 4.8476753 12.88055 12.429348 10.250547 3.5901732 -12.021702 -6.593034 13.34426 -24.712214 21.551926 11.304683 -13.815332 11.5507765 2.6515586 5.2067375 -18.98668 14.8474045 24.918423 8.419515 8.103647 -1.9691973 18.956877 17.023573 -10.654375 -0.64781225 3.9862137 8.302113 20.573225 -11.270956 -9.691007 16.433287 -13.567098 3.3733103 7.1846104 1.1620445 -13.491093 3.46013 3.0048213 3.6240087 19.709455 8.6210165 19.276411 -9.034722 -21.611685 1.9608746 -12.256248 -4.0471926 -0.41881835 -6.345813 30.533054 8.938927 -12.801447 -2.1530735 4.7128344 9.590432 9.795962 -1.3270943 -3.363603 -2.4546037 10.102529 15.588951 -5.0390925 1.410497 -6.7537184 5.8747416 -15.545789 -0.9944464 4.910037 -4.758129 -0.5514155 -7.0959897 2.396084 1.6980156 13.076457 6.734847 5.820876 2.5342102 -1.650604 5.8958125 6.6424203 0.93748605 2.5834346 3.4553113 3.6890476 -3.6650164 8.5622225 15.985996 6.9454374 3.7986166 -0.107912585 1.6753868 1.5982823 11.367637 -0.23320222 -1.5248696 -8.606857 -5.4305916 0.42369577 9.722015 -2.7298737 -3.566722 2.4618993 -4.0225205 4.0454593 -7.540202 -6.8006887 6.8794284 -3.5799303 -12.401317 -6.5776334 1.734315 2.8969243 5.817297 -0.5069532 4.5974503 5.67779 -0.2549919 -1.6879231 3.8077064 9.599131 0.54258126 -10.596846 -8.301688 -5.5693517 -5.9413104 -5.379745 -0.3223049 2.5028968 -0.3825514 3.7741272 -1.221741 -5.152844 -4.88459 4.93676 6.3135395 -4.5521536 7.005074 3.3006766 12.395169 5.609204 -17.30723 -3.1355915 2.0040696 -9.879112 -4.2535553 -1.6018512 -0.30960637 -6.948158 -6.5112214 4.605144 3.3597023 12.650344 -0.13254541 -0.3008918 -1.3750427 0.5073935 10.216649 20.656458 7.8693633 -0.69394577 -6.011044 3.0364444 0.5563977 -8.267805 -9.305747 0.4835761 2.1847236 9.0405245 -13.887251 -10.196397 -5.825949 17.607428 5.534424 6.621215 -5.945525 23.663876 -2.3100252 2.540141 -20.554295 -1.0094131 -6.6710725 8.869085 8.415475	17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid.
3014237	1.2105516 2.8157945 -2.4250941 0.11773354 -2.2036977 -2.0071518 -0.88477737 -0.10543454 -0.34151846 0.47562766 -0.4074994 -1.5959597 -0.5358684 1.4578261 -1.7346506 0.54782325 2.2538192 1.1575416 -1.2358587 2.3183548 -2.5895789 -0.9420619 -2.1428106 -1.4778306 -1.7935219 0.6564044 -0.24208897 2.4868138 -0.8430729 -0.54991245 -0.34005755 0.5271507 1.6521837 3.1025162 3.1918635 0.75500023 -0.9388157 -0.41428614 0.012896389 1.2527041 -1.4371588 1.2182952 1.1479434 0.01156427 -1.2096578 -0.6871911 0.7917332 0.22137989 -1.4558711 0.74115556 1.4703227 -0.29711387 -0.030402545 1.3426387 0.3565624 1.740753 0.3477733 0.5557259 -1.1217666 -0.098254584 0.760242 -0.7007188 -0.18107077 1.7547494 -1.8790919 1.0022122 1.208342 2.963579 0.5062054 -0.42705625 0.24556158 2.6955519 -1.1143496 -2.5377965 1.4208308 -3.5041285 -2.1267176 3.278702 2.34196 2.7741315 -1.2826393 -3.1858506 -0.25006342 3.6972413 2.092343 -2.1141262 0.32173455 -0.1846374 4.2796087 -2.3543348 0.20384581 -1.1592789 -1.6653094 2.363533 -2.3182042 2.5938659 -0.8323271 -0.8750348 -1.6651156 -0.6152744 0.30101937 -3.495864 -3.4961834 -0.8473786 3.0890222 -0.13441204 -2.4309607 -1.9078879 -1.9363817 3.2352808 -1.5711415 -1.1752651 0.18169212 0.31732428 2.4519339 -2.0680056 0.75387853 0.06552461 2.1733234 2.5070398 0.24490029 0.04931443 -3.017795 -1.9639658 3.0358422 -2.9333622 5.1302204 1.8176318 -0.39080745 3.344219 2.189252 0.2168401 -4.030556 2.4025548 5.3728957 0.9878557 2.8228087 1.3564322 3.67892 2.9650784 -0.58920944 -1.2835538 0.4959277 3.456805 1.85348 -1.2694633 -2.329377 3.5174346 -0.8951945 0.5519414 -0.4541826 -0.12567025 -3.3134463 -0.22335544 0.5039744 -1.2123353 4.0252957 0.5889075 2.0413635 -2.246211 -3.0230482 0.82383174 -4.4570065 -0.97849286 -1.654973 -3.129012 4.840272 1.9121304 -1.3598894 -1.8783244 -1.8508782 0.8217497 1.9614234 -0.5347144 -0.7447103 -1.171573 0.45845014 3.5218933 -1.1110393 1.316989 0.86014676 0.15053968 -3.2504709 -0.19307926 2.3303561 -1.3822365 0.012320206 0.60645497 0.8353643 0.52268875 4.1157584 2.8210812 3.3881402 -1.5568824 -2.106289 1.2242393 2.5537481 0.13971916 -0.34995955 -0.07136148 0.18157926 -1.4610524 2.184964 3.6809487 0.6550173 2.0690835 1.6309698 -0.22915673 0.08873807 2.5867882 1.7545236 0.36880842 0.42303684 -0.13651463 3.7823653 0.9493541 -0.74439263 -2.9432666 -0.78667426 0.8299743 2.1470323 -2.4894128 -1.7142774 -0.46617183 -1.6307422 -2.4904273 -0.2695883 -0.4506595 -1.7260149 -0.16518833 -1.2600427 -0.16408557 0.91511047 0.06839333 0.598225 1.2709194 1.1539371 0.3134645 0.7980984 -1.2845798 -1.059075 -2.916773 -2.7115054 1.0226959 -1.8726262 -2.052825 1.8298362 1.213444 -0.67017424 -0.73774374 3.6517282 1.1893585 -0.85271406 1.1684432 -0.9427034 2.3382087 2.9880664 -2.6211572 0.45714605 -1.0655388 -2.6120794 -0.7574606 -2.6710489 0.8507407 -3.3181145 -1.6976655 0.56691533 -0.39388245 2.7777612 0.74923426 -0.42363665 0.5395803 -0.08220151 2.7164798 1.8951229 -1.2960259 -0.75742495 -1.4097754 -2.3386412 -2.764196 -4.0276966 -1.8815346 -0.42286414 0.39363822 1.138614 -3.6229646 -2.199389 -0.033677414 2.8589268 0.7049514 1.4683391 -2.4757347 3.228794 -0.5334321 -0.705276 -3.2842438 1.0197074 -2.0565667 0.5986681 2.0304794	6-ketopiperidine-2-carboxylic acid is a delta-lactam that is piperidine-2-carboxylic acid substituted at position 6 by an oxo group. It has a role as a bacterial metabolite. It is a delta-lactam and a monocarboxylic acid. It is a conjugate acid of a 6-ketopiperidine-2-carboxylate.
4985784	-0.49717903 -0.1335482 1.25678 -1.3303941 4.168475 -3.66683 -1.1311564 2.5092878 -1.6875427 3.329155 5.2305603 -4.797525 -0.88481784 4.3821397 2.0195189 -5.1788964 -3.060387 -0.23557965 -7.0405965 1.8282272 -3.5428426 -3.6334665 -2.7354846 -3.4010355 -1.6944977 2.7884016 -0.00529436 4.0912957 -3.9339628 -3.9170427 -1.939803 -3.4739122 -1.342802 2.6517165 2.5379798 3.3160655 -1.5839472 7.7464557 -1.3772681 1.0663728 -2.078671 -3.7114987 0.27159917 1.5973682 -5.9210167 2.5807593 3.3251605 -1.2961209 -1.1855448 2.0560238 2.0656614 -0.16066583 4.409603 0.8408146 0.6710894 -1.439504 -1.1281416 0.47020704 -1.4213835 -3.579393 1.1623877 -1.9925231 1.1406271 1.0773412 -0.5368732 1.1205208 0.23793998 -0.8845636 1.1203657 -2.4520783 1.0489237 -0.9269027 -0.6214067 1.5457845 -0.3838722 -0.78156763 -3.5707557 3.8490052 2.5070608 3.6597085 0.16395102 -1.3132589 -1.9256856 2.1400928 -0.33653075 -0.018224984 0.025496967 2.0945497 5.0013027 0.82049394 -1.3487604 1.297479 0.71506184 -0.6134154 -1.4215816 1.5726302 3.9932292 -0.13880372 -0.15393776 3.9582453 -1.2978269 2.3564754 -2.3571677 1.6581881 -4.0086823 1.625063 -0.22008815 -2.2581265 3.7200763 3.9109056 -7.408928 0.99151623 -3.1687005 -2.8919911 3.632403 3.6540751 0.23367582 1.4708202 -1.2749755 6.962949 6.371752 0.23780578 -4.4705787 -0.95599705 1.2928312 -8.299062 5.971975 3.2369552 0.6957439 3.6983047 3.856449 -4.4417505 -1.2939215 1.6343989 1.4198685 0.7793834 4.415182 -1.2051721 6.196618 1.366629 -5.0453334 2.378722 2.4848435 0.8236483 6.952253 -2.82787 -2.3241334 5.3791013 -2.3361764 0.3161889 3.5012536 -2.7011 -2.9610186 -0.94266355 -1.980436 2.1625068 1.2467512 2.2449157 6.3336864 0.7060158 -1.3351489 3.0796895 -4.2738457 -1.3458908 4.2295203 -1.3334901 1.4903427 3.0098045 -1.5022 2.8213837 5.3784857 4.9086456 1.4672363 0.9070617 -0.4738418 1.2696553 8.4373665 3.555009 -4.0995364 -4.8635554 0.33849752 3.4998922 -3.4535868 -3.1548016 2.9968677 1.9865773 -2.510122 2.1031864 0.2558155 1.8667908 5.834329 7.2041454 -0.058065884 1.0202243 -0.7373081 -0.15450817 1.334725 2.6861422 0.7721654 0.2850836 -2.312029 -4.084963 3.0892901 2.6307917 3.1513844 0.41295815 -0.2599465 -0.7938913 1.941295 2.725542 -3.0456805 0.35737488 -0.8094031 -1.5421072 -0.15132532 -0.39863896 -1.0039707 0.6657052 1.0107639 -1.8901682 -1.7208343 1.5158143 -3.1643755 0.82015145 -3.7801423 -4.0840144 -1.9311609 1.0798931 1.999588 1.421447 0.85408044 3.206539 -0.93156475 -0.2131396 1.9644283 -0.24485007 3.7781305 -0.23746224 -3.938933 -0.5721731 -0.33624473 -1.3004149 -0.12353775 -1.5024523 1.2209463 2.022058 3.174694 -0.54309016 -1.7978331 1.4088091 0.8958899 4.3961563 2.8480372 1.0969522 -1.6650617 -1.7810522 1.2840226 -2.4409726 -2.262337 -3.597678 2.8714232 -3.1158538 0.19088902 -0.9382414 3.633412 -0.65989935 2.1021416 0.05182473 2.942973 1.0381273 -1.2628771 -1.2109127 2.2183247 4.4156227 4.678832 2.97528 0.48952082 -1.1571976 2.4792032 -3.372445 -1.9299526 -1.4788159 -2.50742 0.4809199 6.402321 -1.6550655 2.901242 0.32732782 4.041657 2.1051908 5.875174 1.2401161 3.3935795 -2.017417 2.4797323 -3.9123335 -2.255004 3.2694838 4.464079 2.3331404	NSDB 211 is an ammonium betaine derivative of propanesulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles.
3839220	-2.1197095 4.989921 -1.6243575 -3.3226888 3.8698645 -4.682658 -8.893112 3.1454751 -3.415924 1.1015627 4.659534 -5.17978 -0.72894204 4.1398125 1.6578232 -1.3450608 0.2604008 2.5514538 -8.74649 3.329509 -5.0868664 0.22648135 -1.8016045 -5.7145305 -0.7336893 1.7185079 -2.3438292 6.4190955 -2.0152361 -4.63969 -0.023632288 -1.8285706 2.8941383 2.1803885 0.30826616 3.2259483 3.283219 3.896584 -0.68754596 -0.9504933 -3.555077 -1.1784203 2.5153973 -2.0709257 -4.440046 -2.7719605 4.749353 -3.7803445 -0.38206002 1.4370608 5.64513 0.8649637 5.337458 1.7531152 -0.66155255 -0.8700738 -2.438796 -4.0775175 -4.147766 -1.1051539 -0.4247696 -2.400833 1.0225714 4.170946 0.10896061 0.8813362 -0.97432214 -1.9567369 0.35693187 2.800515 0.032639682 2.180847 -1.0598485 1.6306162 -2.805792 1.1862687 -1.9422959 5.09142 4.255998 5.063426 0.85878694 -1.4641778 2.4979398 0.27455276 -2.266452 -1.3979352 2.915444 0.48785374 8.36101 -2.0204382 -1.6967429 -4.1719193 2.2298598 0.2202957 -0.021178462 1.2208802 -2.7668436 0.56017065 -3.0014682 1.6332421 -1.3163513 0.16962808 -4.4151196 -2.6955209 0.13746254 1.7809408 1.7576053 -2.7322462 0.97502494 4.834052 -1.5892959 -4.067134 -4.9000707 -2.1368613 4.9001403 -2.5010033 2.6541402 2.7494648 1.193192 4.436155 3.34667 -1.8596194 -5.8163276 0.47559774 4.821711 -6.4865212 5.775395 4.937667 2.3851814 2.2143056 4.5385756 -1.6881065 -5.5567503 3.9347951 6.268139 2.9839504 -0.4647688 -2.417961 3.4570832 2.7537558 -0.4661732 1.3392158 1.8284812 1.9939041 7.9091144 -8.786474 -1.6954014 5.0519567 -6.4044414 1.6374592 7.8181 -2.641726 -6.9653325 0.79395854 -1.1006209 1.6350864 4.42899 1.68396 3.3848581 -4.7374415 -1.6222641 -1.2051927 -6.658715 -3.248101 3.4587305 -3.8564913 10.132739 4.145439 -2.4537594 -0.107223995 0.05139602 -1.9306526 5.7570243 -2.5615988 3.5071812 -4.44759 3.476075 -1.9208605 -6.003038 -2.3696032 4.591804 0.7083155 -3.4237158 -2.194458 5.934142 1.3813047 -4.5556703 2.239027 -1.764225 0.3919053 7.803083 -0.32119083 -1.4466691 -1.8399365 -3.4045098 -1.8035486 0.0107856095 -1.317474 0.081564695 -0.78993356 1.1674435 -6.7036486 1.9618833 2.078587 0.9504102 0.57622075 -0.3135001 -1.9101154 4.3230762 1.5866246 -1.8975537 3.752458 3.6159763 1.0448605 2.8398561 1.2599583 -2.9950361 1.5831779 -1.0327114 -1.5132728 3.7845902 -8.144863 -5.8162894 -2.6660252 -7.2867336 0.3892017 2.3827853 -3.4427352 1.1197845 -1.5785002 0.84041613 5.8587027 0.952454 -0.40766633 -1.8805997 0.7509634 1.55598 1.8026677 -1.2156466 1.150232 1.0412769 -5.250745 -2.7267215 -0.20237651 0.82734627 -0.88935864 4.337586 -0.74894977 -5.216634 1.8989989 3.181054 4.2262664 5.395438 -2.0219836 -3.623699 -0.5250767 2.3132882 -5.3059835 -2.181975 -4.594319 -0.23799863 -0.51533824 -2.7432451 1.8319867 -1.9555627 -2.2260516 -3.209207 -0.39276537 0.8332929 2.9378767 0.13000801 -2.534686 2.1810534 4.2580905 9.563038 -1.8255322 1.0284855 0.7752539 -1.7649674 -0.24475205 -4.1464915 -6.2450113 -4.3099017 2.8348768 3.7645326 -0.33120897 3.4419453 -3.0331383 2.3628116 -0.399959 2.4965978 3.6667504 4.237554 -3.7685 4.1397815 -2.093929 1.0240315 1.59989 0.83381355 2.495744	1-[4-(2-chlorophenoxy)butyl]imidazole is an aromatic ether that is 2-chlorophenol in which the phenolic hydrogen has been substituted by a 4-(1H-imidazol-1-yl)butyl group. It is an aromatic ether, a member of imidazoles and a member of monochlorobenzenes.
56927781	-1.7283883 4.1594825 -0.8666492 -0.89611316 -2.717961 -9.07926 -1.7452133 1.6785655 -1.7960255 3.0651784 3.9290996 -5.6703057 -0.6541437 1.5420088 1.3807267 -2.8047314 0.26708028 -0.62354636 -9.770754 4.324584 -5.0522184 -5.2200336 -1.0099119 -4.3602858 -3.1264427 -0.2908437 1.8283256 5.219734 -4.094687 -3.9956856 -1.9468089 -2.5582561 -1.0749276 5.2941766 3.7785444 5.4681034 -1.6450058 4.2344217 -1.0993531 3.6054251 -2.233351 0.74805516 0.68060267 1.1787164 -5.1096644 1.0257984 2.4404128 -0.2800858 -3.3491197 5.177799 4.877817 2.6968584 3.2224169 2.7914186 1.6550595 2.6369693 -1.4905211 1.7074349 -0.7538559 -2.4309435 1.2164075 -3.6783397 1.7004778 3.0740867 -5.5654163 2.5352857 3.871406 1.6081964 1.9811151 -0.17260896 3.5211627 3.4095461 -2.6068213 0.4634174 -2.4781 -2.330418 -5.5931673 3.36897 2.422217 5.758398 -2.8969648 -4.2598886 -0.6942813 3.5709345 1.9062134 -4.5043807 -2.3291056 2.5380702 4.4227076 0.12115744 -0.4158076 -1.4772059 -1.0400038 3.7541142 -0.18653595 2.1570835 3.4387498 -2.786428 -3.0492334 0.029681042 0.42839754 0.18813813 -4.6749125 -2.615534 -0.46618092 -1.8049632 -4.7942276 0.16182354 0.72822094 1.8512275 -5.563924 -2.2179954 -3.1255174 -1.2744173 1.6305314 0.018744897 0.28074816 4.554647 0.4878077 5.354836 2.585591 0.9663959 -3.7248433 -3.8529325 1.4173536 -3.025978 7.254455 4.561414 -2.7543168 1.1093042 3.7177505 0.26725584 -3.19507 3.294173 3.2643049 -1.6193622 1.4538437 -1.3745545 7.1527386 0.9833446 -2.6094794 -0.7590668 -0.83843535 2.8516397 8.007984 -5.319373 -2.5321026 3.6746433 -0.11460067 -0.4141057 1.9659581 -2.4802542 -2.529617 -0.7995273 2.073371 2.171372 5.03466 1.6997664 4.8349543 -0.6246053 -5.2296076 2.4079785 -1.533699 -1.1160871 0.8979772 -2.6022646 7.152604 1.7166165 -3.2825131 0.079097934 1.4544094 5.262116 3.2335107 -0.39377138 -1.584927 1.3307836 7.758152 6.0100107 -2.7101243 -5.762364 0.5427021 1.0281237 -5.538148 1.3420604 2.6196365 1.9859465 -2.1773853 0.2748391 3.3561532 1.5852714 4.743859 5.7790003 4.272713 -0.30928612 -0.2980697 0.367869 5.076772 1.6962038 0.15393803 -1.507944 -4.191393 -2.2897468 3.7299676 4.019573 2.1156783 0.9397874 0.824418 1.1704365 4.22446 3.7119458 0.8806513 0.03415793 0.22404966 -0.16757724 2.402716 0.10699031 -1.7814537 -2.2160761 2.304662 -1.7715889 -2.4384139 2.4157355 -3.2899961 3.2216842 -4.220852 -0.54825705 -1.9133955 4.255861 -1.9751563 3.8225498 1.235186 4.711411 -1.8528862 0.3099336 2.0875049 -1.2983636 2.9507403 -1.0707262 -5.7574544 -3.089504 -0.73266315 -0.29602063 0.39334604 -0.93289644 1.7278495 -0.80189824 -0.3448865 -1.6670909 -3.5198863 0.29132566 3.1373882 2.656364 0.036870055 2.871495 -1.8570778 -1.2711546 2.8206136 -2.5038254 0.27863416 0.82456195 1.3399435 -4.5925484 0.9471761 -1.6225523 -0.86613804 -0.5208428 2.897567 1.0727862 2.3261485 -0.6790507 -0.18815356 -1.0164616 -1.1896307 3.946303 5.7736135 2.0769727 -0.5407855 -2.434546 1.3612964 -1.5532968 -4.7864456 0.74856764 -0.19630258 2.67566 5.9466066 -2.2094853 1.3941671 0.49132138 4.7827983 1.8857865 6.2780685 -2.8149207 4.852151 -4.1131716 -1.4016029 -3.3879275 -1.7692335 -0.3772543 5.246822 2.2888634	5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid is a carbohydrate sulfate that is the 2-O-sulphate derivative of 5-dehydro-4-deoxy-D-glucuronic acid. It is a carbohydrate sulfate, an aldehyde and a monocarboxylic acid. It derives from a 5-dehydro-4-deoxy-D-glucuronic acid. It is a conjugate acid of a 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid(2-).
90657712	0.18443057 0.9644154 0.753662 -2.0525813 -0.53355086 -2.9958544 -0.57283694 1.6610857 -0.8283915 0.9845581 2.327966 -2.5077972 -0.15458328 -1.4831303 -1.8550777 -1.7481012 -2.5560455 -0.22344738 -2.3056905 0.7198434 -3.546454 -2.5973442 -2.6502123 -1.9256978 -0.44547808 1.9067106 0.40153927 -0.006981194 -0.75246876 -2.1527677 -0.17579596 -2.9544647 0.2614834 1.090536 1.8499203 0.5184677 -0.8357797 1.7089443 0.73002607 2.8446903 -1.3635691 -2.2815442 -0.6754714 -0.049350522 -1.9274732 1.2799768 0.02721879 0.86439204 -1.8332677 1.6448648 3.027136 -0.14961185 0.95189106 1.1988347 1.2686547 -0.43320647 1.3883165 -0.63154525 -1.1090336 -0.24894886 -0.15949827 -0.9251076 1.6171229 1.3034701 -1.4369527 1.5654762 1.0298787 0.41306967 -0.079234615 0.19566333 0.70289886 1.7964255 -1.9598031 -1.174683 -2.1589592 0.019950636 -1.086234 -0.18348089 -0.5122192 2.4288554 -2.06444 -1.9369972 -0.35467616 0.88885796 1.0843431 -1.5441035 0.9222204 2.5744572 0.1017583 1.498316 -0.5991141 0.6667166 -1.0816997 0.53816867 -2.0479763 0.8669679 0.4352718 -0.25153518 -1.2756513 -0.20017917 1.5820317 0.61585045 -1.0730652 -1.2857105 -0.80788463 -1.368507 0.8283606 -0.72539264 0.0247063 -0.080249034 -0.81072366 -1.645263 -1.3260245 0.95408595 2.3452077 -0.19930741 1.7001039 -0.55947375 1.9681911 0.80429626 1.8741038 -0.79809564 -2.9305272 -0.733243 0.0061866352 -1.679763 2.378124 2.5448885 0.31814417 -0.8410834 2.7617216 0.32650772 -0.966135 0.8533921 1.4477034 0.42448518 0.41947073 -0.3027484 3.6712608 -0.770982 0.001776576 -0.20748273 1.018652 2.400387 3.076123 -1.7345564 0.254767 2.4485536 -0.7839465 0.7101996 0.7956407 1.1142685 -2.727318 -0.9176712 0.5496332 1.0262196 3.0778923 1.2295076 0.9512028 0.089497864 -2.0138993 0.6360932 -0.43256187 -2.2547293 0.89988285 -3.256097 2.4535997 1.0178081 -1.6011828 1.431203 -0.18766528 1.5899904 0.33976683 -0.7541991 0.5918619 -0.92261565 3.370169 1.3754345 -0.88152426 -4.0834513 2.2516747 -0.0015989486 -1.6058077 -0.29170588 1.1437757 -0.13106209 -1.0959829 -0.17402294 2.0607908 1.7053093 2.422394 3.5453365 -0.019028127 -0.79929817 -2.8319976 1.2842199 -0.13571323 1.134188 0.8246343 -0.6447608 -3.0731764 -0.53991234 1.0097388 1.1168356 0.057567663 -0.49494603 1.4179596 0.46064717 1.2922318 1.4784662 -0.31790835 -0.2673387 -0.428325 0.047605976 0.2603633 0.38698035 -1.7955449 -0.15787873 1.3033321 0.30059978 -0.010690518 0.84831053 -1.0660926 1.3226051 -3.498745 -0.71317947 -1.352199 -0.7953236 -2.7049336 1.7118132 -0.70767033 2.3023221 -1.513764 -0.7206915 1.5847747 -0.33129504 2.270126 -0.61160123 0.65224093 0.6760364 1.9107165 0.33954856 -0.24329169 -0.6461064 0.8072026 -1.7257949 -1.4799061 0.9352865 -1.7340584 0.9580321 1.9897524 1.2617875 -0.47564945 1.6963385 -0.44568425 0.4577353 1.5612959 -3.8215458 1.6115867 0.13481405 0.8270304 -1.010453 0.8548156 -0.61542916 1.1807263 0.6400919 1.4548087 0.9906911 2.9219794 -0.1548908 -1.4109147 0.91664034 1.6740533 1.6006458 2.688349 -0.96171135 1.4948566 -0.48312414 -1.511201 -0.9807935 -1.0006105 -1.5090153 -2.0116622 -0.2510756 3.133323 -1.18153 0.01451448 0.59178185 1.4800731 -0.3071425 4.265458 -0.007827222 1.5201566 -1.9414963 -0.52766275 -2.671956 -0.55901396 0.1454474 2.0639954 0.59743357	3-amino-D-alanine zwitterion is the zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-amino-D-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 3-amino-D-alanine.
44298493	-0.48839587 3.2227907 -0.46122038 -4.8030457 -3.5188193 -6.7537026 -1.2327135 0.16000137 -3.4555368 -0.0056294575 3.9873729 -7.1887093 0.81217885 -0.9280667 -1.686666 -2.131426 -1.7841722 -1.9212599 -6.8289943 3.504497 -6.042186 -4.5840325 -1.0019493 -4.2653456 -3.7358503 1.0676095 2.0163865 3.1689725 -2.0114322 -3.672871 1.8572322 -3.4695415 -1.2795541 5.3989124 3.9245818 3.4902523 -2.2119954 2.250672 -0.1253354 5.786465 -1.6210351 -0.10993932 -2.8879616 -2.109493 -5.1374435 -0.9037524 0.35837212 1.568725 -1.6471874 5.320716 4.732402 2.194155 -0.7429426 3.3892026 2.7553148 0.6172827 3.6119657 2.0863566 -0.7290436 -3.2244139 -1.2331003 -5.4611135 4.79706 5.9707775 -3.279148 2.3548884 5.491382 3.159906 -1.105832 0.76441026 -0.30397037 4.5981383 -5.533063 -2.239813 -1.8623188 -0.3797946 -3.522189 1.0683922 0.6621184 5.171832 -4.7349963 -1.0077393 -1.948856 5.3478045 3.4811628 -3.895004 0.14437148 1.9739252 6.2739635 -0.3668634 -1.1245544 -1.5237204 -1.7026145 2.5256538 -0.66266 4.4599895 0.34661698 1.9021294 -3.376025 1.0774419 2.7341392 -0.089222044 -2.2939057 -2.406555 0.5404326 -2.9835474 -3.381183 1.6506099 -2.280281 2.8302221 -2.420406 -5.3818946 -5.208581 0.4819243 1.608672 -0.8258595 0.9459846 5.0447283 2.5008736 3.9368048 1.2786989 0.32058823 -3.667035 0.41883463 2.541107 -4.112675 7.1148987 6.8524585 -1.300056 0.013092533 7.022338 1.0375558 -5.009212 3.53198 4.8837 -1.780175 -1.741102 0.58117265 8.707461 -0.7807055 -1.7895551 -2.1166878 -1.1503128 3.1282592 5.7760334 -7.897482 -1.4004843 2.3887854 -2.2918637 -0.42017058 -0.70832556 -0.8936147 -5.9495664 3.0977302 1.1352587 -0.74363154 4.002395 2.970264 4.110536 -3.0918822 -4.344936 0.2856759 -1.4817582 -4.597568 1.3016883 -3.4981132 7.5871797 2.9656146 -2.6653826 -0.07236895 -2.4590926 5.882241 1.1336588 1.6234477 -2.6402655 -2.0711248 7.8722677 7.362806 -6.477412 -8.907915 2.5967097 -1.1188314 -4.142332 2.6847556 4.9228845 1.7832088 -1.973884 1.3453385 3.5509663 4.555562 3.8018496 4.327868 1.7569438 -4.060274 0.74041843 -0.42931572 3.6435387 2.1429925 0.87943786 -1.4904362 -1.296896 0.0051685497 1.9061314 3.1828148 -0.68659586 -1.1167803 3.605867 1.4556065 3.3406022 2.2253606 2.991833 -1.0881708 0.49698234 1.3444898 1.6936662 3.7407157 -4.0944247 0.006552249 2.7067914 0.34761453 -0.7207068 0.35616007 -2.6724546 2.4435081 -7.4289756 0.69557685 -2.751209 2.1439316 -4.750896 4.0429277 1.0922599 3.4830313 -4.42378 -2.5830595 4.103797 1.0783001 2.3931322 -0.59011734 -1.6475816 -0.72262216 -0.48109043 1.9592469 1.7502819 -0.4356871 2.0166304 -2.2301207 -1.8704919 -1.9680842 -4.0296745 0.23342702 4.4673524 1.5788587 -1.2418065 2.8937788 -1.5210811 0.058123022 2.8293421 -0.45878094 1.3751831 1.4373744 0.7614848 -2.907696 -1.6537806 0.7978677 1.5154798 2.0458305 3.1062922 1.9596732 4.5730605 -2.9111612 0.27671206 -1.9268225 -0.4946787 0.5906435 5.002485 -0.8140243 0.07554756 0.18728147 -0.5853085 -1.399468 -2.9130878 1.1216935 0.38416755 3.929941 5.504169 0.15876791 -0.29576796 1.7191708 2.1273623 -1.1325517 7.0963745 -1.6210325 3.9340112 -5.6814637 -3.0351996 -6.476994 -1.9288949 -0.1850016 1.6881175 1.8945959	Ile-Thr is a dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-threonine. It derives from a L-isoleucine and a L-threonine.
617	-0.69813937 1.8992214 -0.2827393 -1.9867967 -0.73716676 -3.1250188 0.047067165 1.1649547 -0.7020424 0.32056 1.2859656 -3.064069 -0.73725736 -0.49758893 -1.1998434 -0.5553055 -0.49127328 -0.6450144 -4.364881 2.1638324 -2.0259736 -2.459393 -1.3133626 -1.9682937 -0.597616 0.6133623 0.12841928 0.04992112 -0.8220369 -2.2038755 0.45242536 -1.0732569 0.71935827 1.7826709 1.7321757 1.7396806 -1.2285343 2.0919735 0.6510224 1.9637923 -1.2044252 0.24690169 -0.72090787 -0.63527864 -2.254603 0.73780644 -0.45578864 1.4624408 -1.3060396 2.4293325 1.2896663 0.6129892 -0.079029664 0.7822711 1.0558453 0.2769065 0.47108296 0.5847627 -0.2285837 -1.4955432 -0.5398103 -1.9458135 2.5402236 2.7598834 -2.2298565 1.5169667 1.6725317 1.1769122 -0.59564704 0.91803706 0.5651554 1.8143554 -1.595205 -0.46393827 -1.3796967 -0.64569795 -1.0486249 1.1009294 -0.11133135 1.8253015 -2.2930074 -1.3367774 -0.33668232 1.5269191 1.5758895 -1.2202507 0.23539796 1.8150686 2.143928 0.11496182 -0.4143005 -0.41033787 -0.72680724 1.3275867 -0.085315675 1.0572534 0.32070255 -0.057263628 -1.3547338 0.13427499 1.6090418 0.46656743 -1.3506263 -1.3490765 -0.4868932 -0.96582335 -0.65967476 1.3410949 -0.3292037 -0.13201888 -0.67995536 -1.0960989 -1.3458004 -0.5905105 0.8445034 -0.9792954 0.49062657 1.4532268 1.1348729 1.8322148 0.24789327 0.59593534 -2.9449134 -0.549801 0.17387417 -0.94312364 2.3242157 2.622626 -0.87952316 -0.35222512 2.0160537 0.98055243 -1.5536484 1.5745354 3.007099 0.29742816 -0.5283784 0.2870254 4.779321 -0.007521987 -0.9871838 0.38856778 0.71168137 1.6157316 4.247738 -3.26032 -1.8909018 2.73755 -1.5256739 1.1152767 1.3432536 -0.2564595 -2.448008 0.7437602 0.05335795 1.3948913 3.1991036 1.9533796 2.1261444 -0.6871249 -2.0597374 -0.21733141 -0.73427725 -1.4000293 0.40534455 -2.00985 4.5541024 0.964567 -0.8270656 0.57367474 0.08624101 1.3875997 1.4656848 -0.48051137 -0.63087606 -0.14959769 4.7818575 2.4349437 -2.3063579 -2.8186057 0.74423784 -1.5167005 -2.8708603 0.2930101 2.15093 1.2460608 -0.2083694 -0.6057973 1.5576562 0.7133297 2.5093145 2.1096582 1.093708 -1.2973963 -0.78072673 1.1055168 0.88648736 0.93029356 0.55800605 -1.0398984 -1.7896061 -0.49186912 0.8042365 1.221685 0.46621788 -0.53235304 0.8145285 -0.12287487 1.2002422 1.3124467 0.79061604 0.586697 -0.41236192 0.033039615 0.8267368 0.71883774 -1.7170111 0.1239892 2.450628 -0.45845306 -0.96261275 1.0155144 -1.2454486 2.3788722 -3.4063828 -0.20691708 -2.0733566 1.0458946 -1.80802 1.397055 0.39095497 1.9923829 -1.606379 -0.81759757 0.20543721 0.2458095 1.2875905 0.15853968 -1.2647676 -0.9968025 0.2137123 -0.36439705 0.107774734 0.09488936 0.95144063 -1.2084106 -0.9618391 -0.72031975 -1.0786574 0.48008245 2.110469 1.1838077 -0.98254895 0.8153149 -0.16574025 -0.31410956 1.7369413 -2.6370509 0.34879822 0.63684297 -0.6998774 -2.2264202 0.4329701 -0.0327265 0.8692164 -0.12159489 2.3561335 0.47599393 1.7331648 -1.3798708 -0.9646734 0.5678923 0.6196351 0.9480485 2.5060387 1.141215 -0.6248269 -1.0018305 -0.39874953 -0.6712023 -1.8148705 -0.62920773 0.41023165 0.15050703 2.6064937 -1.6626592 0.46242464 0.6134385 1.8747554 -0.007543236 3.1373367 -1.7189373 2.2949045 -1.4722239 -0.4589092 -2.8560028 -0.20715758 -0.085982755 1.9711452 1.4087682	Serine is an alpha-amino acid that is alanine substituted at position 3 by a hydroxy group. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a hydroxymethyl group. It is a conjugate base of a serinium. It is a conjugate acid of a serinate. It is a tautomer of a serine zwitterion.
5206	-2.0292666 2.4477801 -2.2112355 2.2308571 0.65954506 0.11957976 -6.3312173 -3.075511 -2.4551616 3.9642453 5.067443 -0.3923311 -2.8217196 5.4670496 -4.4612017 2.6389487 6.1538124 -4.2267776 -6.3912544 5.0070295 -10.612772 0.87049633 3.7450259 -3.1394842 -5.96544 -0.04421968 1.5853779 2.7292998 5.26062 0.24946755 -4.7187443 3.845052 2.6518097 6.144421 -1.2906156 0.33334494 9.890417 0.09366375 -2.5592868 -1.7819184 -3.4045658 -2.218777 -0.432041 -1.7671547 -6.478381 -2.4049106 3.078856 -3.715971 0.7280846 -1.6089904 3.1405451 6.007481 3.9265313 -2.824657 -0.6570746 4.797673 2.915526 -5.434005 -2.5701685 -3.212837 4.4604053 -0.09207382 2.3204577 0.93228054 0.7082971 1.4173653 3.648427 0.09604042 4.865021 1.319493 -4.0667734 5.627127 0.5088418 1.1795046 -3.5851307 -2.986654 2.048378 1.4286492 6.094528 -3.308509 6.2640224 -0.43692687 -1.0054076 -0.8191528 3.8101707 -4.9253697 2.2812135 2.285721 8.256927 1.4013584 -7.291744 -9.3526745 3.7596483 -0.27887043 -1.1783202 2.2463803 4.9416904 -2.4363844 -1.567374 4.161401 5.2695093 0.0969738 3.9099524 -1.9560357 -4.677531 4.659701 -0.25280744 6.5044227 -0.3113089 4.6767015 -4.676388 -0.34646302 1.0687588 -1.9362038 -5.7670836 -3.1270635 -7.788255 1.2920502 -0.0076659694 -0.46851248 4.926047 -4.7682185 -5.005118 -2.1599598 -3.085786 -3.9171999 6.928292 6.332158 0.52217686 4.414526 4.639142 -4.7795277 -8.496541 5.621435 4.611384 4.0471816 0.71887046 -2.9462001 0.6840537 -1.1653732 -0.08830045 4.887573 4.3049383 7.739207 5.903555 -10.555376 -4.368888 5.7569423 -2.970498 2.8871205 -1.8074855 -6.2601256 0.8281424 6.2954154 -2.0181203 -2.6142921 4.2820263 6.455622 -0.012128159 -1.2769662 1.2538048 -0.91732734 -1.2494767 0.5203278 -6.232177 -3.1333191 8.225232 -2.5581772 -2.5230527 -0.67668736 -2.78325 -0.478386 7.2855506 0.9113853 7.48028 -7.0703773 8.189939 0.20949209 -1.4600142 2.316333 7.757085 3.0068915 -0.57713574 -2.5046768 7.223111 2.2454128 -6.1873856 1.3663564 5.4392715 4.038208 10.0063715 5.426554 0.4237429 -9.043673 1.6609732 -1.3998537 2.776071 -1.2576745 -3.326548 6.0246267 2.3648002 3.560519 0.89987355 1.2910714 -0.30623198 1.8193735 -4.9288154 -3.2781587 2.8113904 2.1743555 -3.1971753 2.281831 1.1557654 3.8933184 6.458582 3.6209095 -4.4380074 4.145094 -6.89902 -0.09564367 4.996249 -3.6548927 -2.842855 -5.823413 -4.839222 -1.9553728 -1.4429536 1.4234818 2.3923318 0.9116193 5.508014 11.329377 2.053986 -2.1959996 1.1062293 3.756495 -2.5248606 5.0950146 0.88562423 -2.0928905 0.90860265 1.18407 -0.97431755 8.303065 0.043566167 -0.20439044 4.751611 3.366729 -7.313743 -1.3487306 1.5144882 6.304325 8.722429 0.20308493 -6.830944 1.6205205 1.5801944 -5.5010586 1.2694918 -1.010406 -2.3034859 3.3068008 -1.6158276 -0.09014313 -2.0002775 -4.307635 2.3769128 -1.834216 1.9548991 -0.43475944 1.9897312 -0.11819012 5.0903206 0.5395435 13.0460615 -2.6513493 0.51278204 -0.8649849 -1.789289 -3.6139376 -6.2088194 1.797008 -8.241465 3.3323872 3.5366352 0.24686077 -4.8326125 -7.1246347 -2.4841855 4.436235 5.2583804 3.8167741 4.512542 -2.845758 3.8371644 -7.15846 0.07492741 9.485982 2.8855858 2.7539396	Sevoflurane is an ether compound having fluoromethyl and 1,1,1,3,3,3-hexafluoroisopropyl as the two alkyl groups. It has a role as an inhalation anaesthetic, a platelet aggregation inhibitor and a central nervous system depressant. It is an organofluorine compound and an ether. It derives from a 2-methoxypropane.
56600269	4.361527 12.066445 3.9143598 -3.7177696 -6.4357843 -23.227175 -3.4697325 -2.9516232 15.865507 12.973446 7.6002536 -13.809566 -13.267276 22.81275 8.763045 -0.54028517 19.27518 -11.668234 -34.013905 15.906499 -11.171377 -27.995623 -19.170317 -3.7393956 -19.850325 6.394426 0.99322665 23.25319 1.3691803 -12.638092 4.989331 0.6481558 -0.48865268 14.817364 30.49234 -1.0551833 -7.280249 13.952516 -7.4079266 -1.0179415 -18.617151 6.652163 14.54508 -3.6663518 -6.1222153 -1.867737 0.7532036 6.7281837 -2.0267913 24.207155 12.766187 -12.02293 14.740482 -0.10854674 16.120953 10.470807 -3.9452682 18.514624 -5.7925477 -3.543095 12.292156 -16.40518 -2.7893338 23.144606 -9.732774 -7.1163654 6.981454 10.048141 0.41849557 -14.194507 -8.450602 7.0255957 -19.311472 1.7683744 6.7139482 -10.727834 -15.355694 24.637365 3.3653095 8.455959 -8.893844 -7.40237 -5.016272 11.360325 6.4692607 -7.675654 13.863544 -3.4927568 20.927197 -7.7839146 4.048801 -3.4038062 -4.5599556 2.5186896 -2.720222 3.2411413 7.7267275 9.9936285 -7.141641 -8.151671 9.70566 -12.300774 -19.01777 1.9563764 16.455114 11.629292 -7.8843894 -8.517148 -3.4812162 13.963335 -16.385014 10.304004 8.323296 -4.959972 23.184315 -15.717582 -4.9415336 2.3795147 16.674822 17.072016 13.706091 7.5869584 -17.45152 -4.743342 15.7539425 -33.186615 25.230438 10.223817 -16.434217 16.025133 2.210155 4.7193446 -22.144253 16.52416 31.167944 10.5582485 10.667118 0.5281201 24.917711 21.93465 -16.609425 1.5695698 4.361731 6.525665 22.643423 -14.697984 -17.368511 19.987917 -16.918472 1.6418214 3.4099398 0.7673713 -18.647642 6.085333 5.322548 3.7868533 22.552156 15.425601 27.102474 -9.673822 -21.271358 3.1873662 -14.117502 -4.874137 -10.023759 -0.28380886 38.122696 9.672127 -17.674913 -4.9421544 10.748661 18.17975 7.022298 -0.773934 -6.634985 -3.5956962 10.11098 19.978125 -5.6770372 1.6966765 -15.965391 8.210202 -17.467894 -0.93105036 7.2800245 -4.2269025 -1.9113443 -5.156377 5.178614 0.7210148 14.173418 11.73738 6.0924573 -1.9081534 7.7250514 8.706558 10.14147 0.4186337 3.8536198 6.935704 6.1114407 2.6877012 12.012606 22.940372 10.041632 4.7136383 5.2208557 -1.518501 3.3940384 14.659325 4.326802 -3.8780465 -17.867744 -11.899017 -3.4009933 9.734571 0.20080331 -0.96349293 5.629666 -4.2755346 2.5089521 -10.240809 -5.4347496 8.953787 -3.8087382 -21.19931 -12.897968 6.0298324 7.997827 9.974363 2.6477292 4.157638 7.2836704 -2.210382 0.3192365 3.9232304 16.464901 -0.86184585 -15.191759 -17.224512 -11.28697 0.35425156 -6.5012794 3.4079762 2.4142854 0.6618766 -1.7797928 0.46416682 -5.7709627 -9.9794 4.8563266 3.8818007 -11.151894 5.092714 8.733612 17.598055 4.483393 -17.787384 -4.275247 5.9825873 -16.780127 -3.3640378 -4.0251966 2.1563509 -1.0149024 -9.413706 11.039296 2.4972706 13.553942 -5.2773204 2.4635513 -1.0543736 -4.0094814 10.498448 23.482504 13.875335 -1.5991031 -4.0246243 3.874765 -1.267671 -9.109336 -7.2364545 0.84347296 1.1966649 9.290704 -16.13137 -19.542381 -4.3387356 21.681335 7.8979464 8.181272 -7.3233767 33.797607 2.8676553 -2.9992306 -29.514755 -0.62217927 -6.897984 10.224271 10.633167	Rubiarbonol A 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside is a triterpenoid saponin with rubiarbonol A as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, a triol, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a rubiarbonol A.
91666355	2.0081263 8.17748 0.7846408 -7.589868 -3.7963765 -16.422361 -7.1384525 0.5506871 -0.4006526 5.9512897 17.215712 -10.415095 4.7417135 12.598423 8.49539 0.55101514 10.746877 -0.87171173 -19.794106 12.595405 -3.7883615 -11.679684 -1.2845304 -10.133362 -4.9240537 -2.3714828 5.2396984 17.250837 -3.6287425 -5.8632116 0.9980968 -4.303361 2.1955585 8.0172415 9.6536665 4.226414 1.4341342 8.749766 2.3658829 0.34991065 -5.00461 7.6802435 2.0487072 -8.30483 2.4230692 -3.9424095 5.8374605 -3.571267 -0.9982722 9.297083 11.99709 -2.6158032 1.4355719 3.8973389 1.389865 3.4564972 -8.927654 2.84273 -3.2817364 -1.8179113 -1.0592017 -2.298215 -4.095101 10.794396 -5.0313444 -0.91523254 3.00949 1.3755871 2.90375 -1.2014804 3.8371391 0.84166235 -7.7361946 3.0602002 -3.0513177 -5.878247 -16.778625 17.181261 10.43614 14.559723 -3.5595582 -8.179157 -1.9396744 4.1062894 3.1588893 -6.2155585 -6.0562572 -4.983982 14.686692 -5.0364695 -0.90747815 -6.0821857 1.2366004 4.4244947 0.35990757 1.1314616 6.05358 -2.3287942 -9.383872 -2.6955934 5.2650347 -9.39979 -11.946008 -3.8461492 5.2746496 5.3095074 -2.0855556 -12.8287 2.226669 3.5373456 -5.558773 -2.088664 -5.4376206 -2.8096101 13.932868 -5.218622 0.47510505 5.184423 4.864492 8.2185955 6.8844686 -1.3168888 -5.5344443 -4.588059 12.381048 -16.57344 10.496556 9.511115 -7.722729 5.938872 2.6525097 0.2964248 -17.630518 4.806375 15.680805 7.837739 -0.6527484 -6.620355 11.17211 13.194831 -3.3598711 0.8366587 -2.7061775 3.491569 16.072147 -16.010706 -7.076494 6.376253 -6.0367846 2.2054477 6.989145 -0.2827511 -17.361319 5.191755 -0.2183604 6.2221985 8.404174 5.3720984 8.708631 -10.854538 -12.6086645 0.7013314 -1.4116586 -2.969707 8.754456 -3.8468106 20.146534 12.081493 -11.375367 -4.963083 2.8291469 10.193556 7.348495 1.485835 0.75227934 -0.099310204 10.23934 6.0364823 -6.69573 2.3574247 4.6871753 -3.8647227 -16.198801 -2.9050517 4.4805703 -3.9179113 -10.936353 0.6723009 -1.2667009 1.1274577 9.118713 2.9287407 5.7779493 -1.6028746 -1.8225217 4.396008 13.949295 -3.0444293 2.0882692 2.2741442 1.6850883 -5.201219 5.447155 7.81931 2.413952 -1.099051 2.7309866 -2.7106044 9.495478 5.787127 -0.73798585 4.182913 0.07092863 -5.514285 5.974256 2.1532958 -2.2870777 -0.35438684 2.5321686 -2.4449263 4.2442026 -3.2036335 -10.730871 3.492999 -9.748184 -1.4784254 1.7748041 3.6424842 2.4422724 -0.7983968 8.819658 13.244574 1.5620384 -4.5813484 -5.083969 0.21637711 -1.284372 -1.2968957 -7.7800455 -7.956712 -0.69914544 -3.0285547 -3.1007714 -0.17294852 1.8978616 -2.0517564 -2.4931653 -0.4535392 -5.6326895 1.1908867 3.342348 7.2975636 0.25490454 1.3916816 -2.413122 1.039934 2.3877196 -8.705325 1.0272946 -4.516622 -3.7872024 -9.736983 -7.8972507 0.12575833 -7.475831 0.664678 3.6029978 2.4956942 4.1277575 1.190335 2.996397 -5.0053396 0.9498669 12.685815 8.731763 -0.66193175 2.7869432 5.6631136 4.113563 -0.7426583 -14.907225 -5.0594645 -8.029289 8.403822 5.9285994 -7.107781 5.44794 -3.0223153 7.987235 2.7777443 3.7077882 -2.5938244 13.198024 -0.87852997 1.070798 -11.240764 2.3972547 -4.476056 6.4956656 9.373375	Methyl 3,4-dicaffeoylquinate is an alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 3 and 4 of methylquinate with two molecules of trans-caffeic acid respectively. It has a role as a plant metabolite. It is an alkyl caffeate ester, a quinic acid and a methyl ester. It derives from a trans-caffeic acid and a (-)-quinic acid.
166653	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Hydride is the general name for the hydrogen anion H(-), to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes).
45266810	0.44733763 21.89662 5.8233013 -8.241503 -13.927428 -32.383305 -0.036646575 -1.503499 14.250619 7.0672045 4.3829045 -6.923484 -13.60624 6.9404006 2.3187394 3.5857427 15.011388 -5.8324966 -37.991978 23.065506 -10.074926 -32.285976 -21.502468 -9.996144 -10.815152 7.627278 9.289306 15.8389015 1.0745189 -12.263102 7.5061893 -13.8466835 -0.54971695 18.041468 25.64227 4.665688 -7.3979383 19.86069 -4.0749106 1.3315456 -21.27381 14.228835 10.402583 -3.8741245 -8.12799 -1.7671927 -3.6171465 12.897567 -13.797734 26.619505 15.531839 -4.734389 11.257466 5.1575303 11.927165 10.264201 -2.068823 25.028131 -3.4919307 -4.4409 13.923574 -15.924722 4.3037786 27.426016 -12.721863 -6.752361 15.761262 5.575319 2.9766612 -9.4852 -0.9540577 7.540658 -19.094448 1.8853796 2.847942 -4.5798545 -17.02995 20.81541 3.493688 11.789895 -16.974115 -15.399227 -3.8853536 8.218855 12.061866 -12.810969 11.959086 6.2455606 18.990414 -1.7986329 2.991599 -4.58065 -4.132921 6.7343717 -2.232089 9.29181 11.817107 -0.25463006 -9.446307 -8.177318 17.930449 -6.715221 -22.216171 -7.398774 12.5118475 5.5324774 -8.969454 5.159399 -1.103557 12.371266 -10.953686 4.0165157 4.9781256 -2.7454386 29.152594 -14.266911 -10.604851 9.841839 17.41157 11.603683 6.115938 7.958619 -23.960314 -7.052262 13.81929 -24.864035 18.350056 23.270039 -18.935904 12.768353 -1.117296 12.238587 -31.234247 21.452631 39.612267 0.037697718 4.5473204 -1.2349211 37.094902 19.27102 -9.927325 -2.3142262 4.430692 11.156735 30.342402 -25.727428 -14.373132 25.114368 -12.303452 2.2331302 2.3364837 12.781721 -21.009827 5.3644457 8.537079 12.800496 33.673683 21.594273 25.608025 -9.47892 -25.762878 -5.64667 -14.162904 -2.195472 0.09346573 -6.9594607 45.163666 6.160253 -19.783123 1.0631154 10.011317 13.254726 16.686201 -8.829733 -8.393107 6.208334 33.621254 27.290949 -9.492178 -1.6823952 -13.899244 -6.07541 -22.427645 9.639255 7.505803 3.0585442 1.6298223 -4.5304456 12.491631 2.1796753 17.846308 13.938471 7.522522 3.6800938 3.8834121 13.657256 17.77345 4.8487887 8.686159 -0.077730685 -1.204495 7.1505656 11.484911 21.292204 11.421888 -2.5831795 6.809038 -6.526438 4.62061 13.269528 12.366032 -1.2032247 -13.198909 -5.293695 2.557647 7.8660192 -6.5636725 -3.2754338 14.302698 -2.5256834 1.4150144 1.697203 -6.316006 23.141502 -20.219767 -13.683636 -13.443789 16.083483 -0.8885394 12.563403 5.3965073 7.7053533 2.3242948 -1.2869004 3.9689517 -4.0283003 14.001661 5.639849 -25.803013 -21.539549 -0.056649253 -2.062848 -7.1657906 0.3429802 15.867358 -5.6491885 -4.264096 -5.804305 -8.963278 -2.8418427 15.220516 6.224654 -9.427673 11.4349375 9.19705 9.698835 6.066045 -20.59096 -4.9846516 6.2039013 -14.3842125 -11.546353 6.086473 1.6485945 4.0028834 -7.9736056 14.36233 2.2813094 16.168413 -10.879976 3.4335055 6.8433027 -7.7407227 5.293728 25.885986 24.438255 -4.3423223 -8.17048 2.9555206 6.6000524 -3.3628483 0.407047 3.5400338 2.4566727 14.407759 -13.328925 -15.80316 -1.4802476 18.501612 2.0275447 14.731979 -22.021946 38.000156 -7.011025 -2.6200354 -33.097908 -4.216155 -12.482821 19.455194 14.356931	Alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo is a tetrasaccharide consisting of four 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages. It has a role as an epitope.
70789046	5.1401625 13.702757 5.841223 -14.341289 5.692545 -19.939274 -2.8361526 11.927514 -4.304648 7.4499726 10.655471 -19.16975 -3.3635805 -2.0830514 -1.8662817 -8.079897 -1.9411688 6.3486395 -27.916534 3.9939947 -16.280142 -15.913979 -4.7142973 -26.759401 -10.198024 17.890385 2.8603919 16.426321 -10.140247 -13.21917 2.6170318 -9.710087 -0.296992 16.013367 21.105576 11.155358 -11.251082 30.614965 -4.624273 14.519769 -11.676428 -17.08146 -3.0906706 -5.0227747 -21.457293 0.4807948 -4.7666974 9.313802 -2.7203107 20.931108 18.851063 6.217071 15.999131 10.333923 18.417265 -14.166843 2.5402346 1.9961796 -2.1269548 -7.367729 -0.15202558 -24.82631 5.7523837 26.256832 8.929471 1.507748 0.6144012 -0.75885963 4.2642045 -7.2158513 -0.88964826 -1.2842522 -13.863945 13.65922 -3.8488169 -0.97472197 -9.546677 14.89921 1.8873417 3.5822284 -17.026098 -9.222833 -1.425349 13.905908 5.3827505 -1.99997 13.79021 8.187904 26.407494 -11.53299 4.6474957 10.948757 9.805689 -1.4891915 0.93802196 -1.6513222 8.91034 1.0433102 11.089994 13.862444 15.4395075 11.284496 -15.963984 -1.8435224 -11.418454 8.944732 2.9053285 5.5448422 8.126824 19.618212 -14.449561 12.100445 -12.778077 -3.1035905 10.927264 -6.3601418 -4.687306 9.204122 17.102848 21.064346 26.697836 8.534397 -22.817522 -2.433475 9.237273 -34.45984 20.743155 25.333439 -2.9215648 16.348059 21.875147 -9.586641 -12.611901 14.756191 23.44015 -3.9504561 12.618615 2.583049 32.505505 3.2675898 -14.919355 1.9124662 3.135899 10.93278 31.621763 -30.367083 -12.2226715 28.417393 -21.39264 3.8349607 12.684031 2.1985924 -17.881931 6.688925 -10.35353 9.514887 20.988373 24.40158 35.596157 -3.9126825 -25.537773 5.36819 -16.759363 -14.341406 17.05491 0.48926714 24.639494 19.178574 -14.75513 13.283426 12.446999 23.813644 0.81355715 -0.48669344 -5.9608617 -1.4756149 31.745481 16.019033 -23.953077 -26.062105 -2.7941744 3.696425 -13.479085 3.412271 14.288049 6.5041533 0.4590558 -2.9100242 11.651251 16.709816 7.9908133 27.476461 -4.8184276 0.19674346 -2.01755 5.8781643 1.7670578 14.190822 8.338009 2.4155266 -13.497823 -3.3059638 10.0931015 12.823527 6.6113534 -13.620555 0.36040965 2.4268174 2.243869 6.855078 -5.711523 -3.2207744 5.947211 -16.48169 -3.419365 2.7500682 -15.930099 -1.1194397 20.410275 -10.1444845 -8.029309 7.9522095 -9.3228245 12.491915 -34.606647 -2.6294065 -13.459382 0.60503453 -10.750319 15.619702 -0.25397354 4.957965 -11.299205 -6.5655913 0.5715996 0.22788751 26.86993 0.8850137 -12.193558 1.157882 -2.8124802 -7.5568533 5.663191 -6.3340077 13.538254 7.7249346 4.4885693 -8.646644 -7.436144 12.446883 12.482042 -0.742608 -4.1527123 8.195787 5.9466853 -0.7696886 10.064154 -21.557583 -15.715335 -5.127348 0.44161075 -12.218828 0.59136057 -8.321966 13.44333 -2.0788836 4.2139187 -10.964913 19.094116 -7.6611533 -9.777838 -5.795185 3.033946 2.2534785 9.937258 27.730907 -9.161712 -14.162785 17.018011 -4.427831 -6.2129655 -5.9058237 -6.4502244 -5.232212 22.393272 3.1581419 0.8108457 -4.0997157 15.865621 11.0583935 17.980568 1.5899019 19.80307 -2.2870326 7.903131 -20.91569 7.899197 -1.6573261 13.0810375 12.0863085	Ins-1-P-Cer(d20:0/20:0)(1-) is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 40:0(1-).
7045767	-0.30657429 0.67930317 0.43395668 -2.8577995 1.065443 -5.228303 -1.1012464 0.054123938 -1.4958569 1.382468 3.8516324 -3.3901885 0.423901 2.89178 0.06829366 -2.1981313 -1.734745 -0.7474832 -7.279691 1.4208249 -1.6544678 -5.066477 -0.6627084 -2.2785096 -2.3317628 1.4025818 0.12612179 5.943835 -0.5260919 -5.4906263 -0.6526566 -4.4160204 -1.6763735 1.4804527 2.945428 3.2594008 -1.4487059 6.3840723 1.797001 4.0388894 -2.3818822 -0.16296926 -1.5973821 -1.4690375 -5.238736 0.7760859 1.8066313 -0.6910408 0.42507628 1.2418418 4.4216394 -0.8080371 3.6594403 -0.01923123 4.504521 -1.9707545 1.851091 -0.27896798 -1.6291795 -2.392206 0.82697535 -3.1924021 2.4418788 3.0647252 -1.9304993 2.6168046 2.4714856 -0.45161352 2.2151353 -2.501256 0.4254892 3.1520507 -4.252081 1.6150275 -1.0148953 0.72968364 -5.2057223 0.7338228 0.90958846 3.8804858 -2.4597456 -1.0821526 -1.892754 2.58701 1.8200674 -1.9427733 1.6079061 1.8511069 3.2268744 0.38294482 -2.7688682 0.77980715 1.6170827 0.63450485 -2.3421595 1.9712883 3.03473 0.74314034 0.5425058 -0.0018313527 2.2619863 -0.7870281 -0.69254345 -1.5143747 -5.445557 -0.16516434 -1.7175071 -3.8710766 1.7882934 4.731834 -3.7531083 -1.3800511 -5.546428 -0.6450743 3.2773564 3.6076562 0.9124605 2.7318623 1.3437897 1.8006511 3.9028604 -1.3595519 -0.7669151 -0.40748835 0.012316383 -9.16216 6.34717 7.824304 -0.44001442 3.4851239 3.6272802 -1.7569416 -4.084307 1.8613653 2.3435452 1.6812912 0.6689932 0.22906043 8.258964 1.5328612 -3.0238621 0.30462193 -0.50798965 2.0876942 6.1437197 -6.2226496 1.0109892 3.455925 -2.4799287 -0.11897223 0.88540334 -0.15175126 -7.8759108 0.88746244 -0.54083645 1.9292996 1.6471554 3.1384857 6.5653033 -1.2561362 -4.349133 4.099406 -1.1925374 -4.8755956 1.8882647 -3.3052626 2.4104857 5.162259 -2.0063107 3.464168 3.5586715 5.9654856 1.2257936 4.444023 0.24134268 -0.11235282 8.162781 3.4242234 -3.387326 -5.3340263 2.6926844 0.60554427 -3.7036433 -3.134948 2.0892818 0.57800895 -6.5654173 3.2235675 0.5447175 2.890104 6.5653763 7.234428 1.0721586 -1.8638719 -0.2907204 -0.4446879 1.9620563 3.1488788 1.2879217 0.09186629 -3.2548792 -0.70789385 0.8679943 1.1490097 1.910881 0.39192963 2.1174285 0.020527676 3.1759436 2.2708986 -1.6031424 -0.64078784 -0.7542502 -1.358054 -0.67467004 1.733946 -1.8646945 0.45285356 3.8453035 0.4158839 -0.3102353 3.5893533 -2.6645927 1.3495429 -4.9194674 -1.1614888 -1.7835691 1.6611326 -0.96230876 1.3989315 4.292849 3.382589 -2.6260026 -3.7198346 3.9986827 1.2917415 3.9681292 -1.0768337 -3.5234709 -0.5329841 0.16130322 2.3758314 0.84774774 -1.343087 1.6216896 -1.0474669 -0.81603867 1.9717927 -1.5960627 -0.042928383 1.7672733 3.8256004 -0.5215145 0.7427619 -0.3464126 0.25330102 2.7574983 -0.5103106 -0.24623796 -1.6769104 2.7815628 -3.274708 0.42691875 -2.464445 2.7962182 2.5511289 0.3948237 -1.2928979 3.2952356 -1.2436885 -2.616938 -0.30276844 3.9683714 5.2406206 3.0752344 1.140527 0.10474521 -1.2916888 -0.64198273 -3.3251429 -2.555165 -0.10860935 -1.0256717 0.6702293 2.043098 0.9433285 3.1583219 -1.8685644 0.8672707 -1.3187997 6.779735 2.5548005 3.1993122 -3.6960096 1.0271521 -7.0441766 -2.515486 3.275121 3.0076563 2.7691863	O-acetyl-L-carnitine is an O-acyl-L-carnitine where the acyl group specified is acetyl. It facilitates movement of acetyl-CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an O-acetylcarnitine and a saturated fatty acyl-L-carnitine. It derives from a carnitine. It is an enantiomer of an O-acetyl-D-carnitine.
3893	1.2091844 1.8849791 0.25805658 -3.6540363 0.93652993 -2.4364116 -1.1967947 3.3626792 -3.380162 1.8262725 2.5699291 -5.2175307 0.7210268 -1.8655742 -1.2517385 -2.7961924 -0.34818533 2.4028068 -5.03694 -0.19424386 -2.8865886 -2.3542733 0.41825628 -7.3645916 -0.85663325 3.9235485 0.2773816 4.1617613 -3.4415388 -3.6327028 0.032291383 -2.722427 0.19261123 4.0732083 2.93766 3.614316 -2.8168259 7.961788 -0.71526474 4.908505 -1.9681903 -4.1131535 0.03751214 -1.2599676 -5.9919 0.08531739 -1.3622181 1.7487592 -0.15398884 3.6704009 3.5099773 2.1680503 3.0296485 4.0958624 2.1300747 -3.4354577 1.1237597 -1.2849213 0.6218658 -1.8548558 -0.7875227 -6.34475 1.0590619 7.204685 2.8140368 0.37091976 -0.37455955 -0.7706671 1.9073611 -0.9395549 0.27803922 -0.84885573 -2.7322838 2.832028 -0.9964787 -0.5554592 -0.4091789 2.9025972 0.64043856 0.57683897 -3.3914964 -1.7774539 0.071366444 4.3002477 1.2968924 -0.51500034 1.0747998 1.8658606 6.0510554 -3.1954417 1.2552557 4.1806874 2.9306498 -0.08599305 0.7181581 -0.35788226 0.8481215 -0.47666407 2.7744572 3.6049767 2.570673 2.0842252 -3.029552 -0.57355654 -4.938597 3.349837 0.58625585 0.8764511 1.5642955 4.956396 -2.351005 3.2487051 -4.470084 -1.3799242 0.12634137 -0.6514123 0.12450969 2.651852 2.8854313 5.22495 5.710052 2.2046678 -3.930953 -0.80102706 1.6255338 -7.048329 3.6408415 5.3414464 0.78237784 2.9862516 6.2340655 -3.6290712 -2.607566 2.2145076 3.7440856 -1.0083308 2.635276 1.9343085 8.38779 -0.041449226 -3.838992 0.8722052 -0.09044702 3.0205667 6.193335 -8.576797 -3.5819025 5.7614565 -4.2199087 1.4919498 1.5766356 -0.4478526 -4.435399 1.7898926 -2.8289661 1.8862783 3.969368 5.8469205 8.243801 -0.44581017 -6.340043 1.2048373 -3.273748 -4.0611215 3.90029 -0.0736478 4.102789 5.347989 -2.957629 3.919765 2.5021698 4.829837 -0.25723216 1.0053686 -1.4775064 -0.16569634 7.886578 3.2470243 -6.7339525 -7.0576334 1.2297177 0.16104762 -3.138866 1.3057551 4.739966 2.774354 -1.9617774 0.35757554 2.628406 5.0900984 2.0631325 6.8926787 -1.3935589 -0.46134576 -0.7490987 0.81982106 1.209542 4.1272573 3.1899505 0.5008669 -4.378226 -0.49782768 1.670314 2.8025799 -0.03859731 -4.292307 0.9067418 0.37717795 0.29045954 0.9559412 -2.231071 0.061209813 3.0805392 -5.4192233 1.7578982 -1.0856725 -4.7898173 -1.7999711 4.9645658 -1.9300764 -2.210498 3.6570776 -3.6259477 3.4581637 -10.003605 1.3198385 -2.610397 0.9722542 -4.0228043 3.6871276 0.027080942 0.8576999 -3.539202 -2.7388728 0.1852292 0.8753197 6.2273164 0.4162872 -2.6019375 0.65083754 -0.62120247 -1.5655527 1.5134449 -0.5487406 1.669166 0.6473901 2.043982 -1.3001674 -2.8282726 3.2765813 3.9419034 -0.7643103 -1.6355476 1.1248266 0.7300465 -1.6843789 3.8837788 -3.765217 -3.9545276 -3.1101687 1.0493988 -3.6773748 -0.82212037 -2.4026897 2.4881132 0.24962488 0.727992 -4.473719 4.2161174 -1.863919 -3.0645244 -2.0275915 1.9549704 2.1450872 0.03795205 5.4321294 -2.781146 -2.1386366 3.1230447 -2.5792634 -3.6844337 -0.3733499 -0.69205284 -1.702046 4.5472426 1.748935 1.123377 -0.4870595 3.8427613 2.8539639 5.630906 0.8196582 3.6981058 -0.33700114 1.5237712 -4.7866383 3.095897 -0.47185507 3.203348 3.5110636	Dodecanoic acid is a straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil. It has a role as a plant metabolite, an antibacterial agent and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a dodecanoate. It derives from a hydride of a dodecane.
9542993	4.906098 21.124243 0.727547 -5.3364325 4.7789307 -23.843119 -3.594901 15.499333 7.8105736 15.079295 16.01863 -16.855364 -2.0864198 14.741941 7.6226974 -8.697964 12.169019 -2.4756312 -36.67325 14.445002 -18.763475 -22.321947 -20.676006 -13.787622 -17.145319 7.1453276 3.6751003 21.268867 -6.8457503 -16.86981 -0.7930182 0.4873482 3.5871444 17.579233 19.933338 8.651507 3.265407 18.380762 -1.0583417 2.439512 -13.258346 3.6059496 -1.4636743 -11.128583 -19.750702 -1.037176 7.9559402 -0.57534415 -1.2281538 11.522786 20.484509 -3.2563035 12.969295 11.353751 18.611584 -1.4190742 2.3354738 -0.7837628 -9.0421505 -12.889253 7.2729177 -11.567189 9.374364 16.784323 -7.640639 -2.606182 7.777164 6.868663 4.5370903 2.8497002 -0.232124 8.29138 -24.060598 7.9430637 1.4121088 1.4763024 -18.182558 11.383215 7.17298 9.213765 -7.328799 -10.397596 -0.76281106 10.587925 1.7634652 -2.7498932 12.656534 4.6923037 17.09618 -12.467387 -5.6820707 -2.211528 7.8644395 3.4936175 -6.9482145 1.7581316 15.285916 -0.44304168 3.0057538 0.5351404 8.494941 3.1827888 -14.209786 -1.7621336 2.8294759 -2.1667063 0.92649335 -3.877623 6.244759 23.181112 -20.004168 -3.715098 -12.5367155 -4.5468907 15.61547 -3.7759607 -1.7526836 -0.6526946 13.259279 15.210306 16.798384 -1.4479562 -25.854303 -1.6730471 12.63712 -23.630615 30.763685 13.208661 -4.8281913 22.808258 13.452524 1.5301349 -18.720781 18.120657 29.101942 2.941304 8.569908 2.3560984 28.478107 21.1993 -2.4959717 -6.943372 2.5349264 17.161758 27.455334 -22.881392 -8.71666 25.59968 -25.19859 2.8365438 15.735984 -1.467369 -28.174334 3.8195317 -7.235434 4.705488 21.714165 20.948988 24.074997 -15.171433 -13.3263 3.1328917 -23.192156 -10.849838 6.033053 -11.187616 32.273724 12.106098 -18.245035 -4.985539 6.459557 12.584104 13.267012 -6.0624623 1.6064329 -8.788821 22.256144 11.269181 -0.98892725 -1.2391777 1.5635364 -1.8424299 -9.462952 -3.8769946 15.548839 0.19962484 -6.366264 -1.4909492 3.3872464 -1.9776033 18.365568 11.350269 4.721139 -6.1761346 -3.904736 7.360815 4.620903 -4.806778 -3.178827 -2.259916 -8.648297 -12.175473 12.577242 18.521397 1.2862105 5.2386055 4.5369143 -4.789939 13.564175 14.419957 5.5425997 7.3911066 -0.16352032 1.9751489 2.6871028 12.110523 -5.4980316 8.96751 11.269311 -0.728091 -1.7446234 -11.769498 -9.615277 8.024206 -15.926985 -12.848005 -4.061329 1.350437 2.5615284 -3.8966708 0.46682823 14.255858 -6.219715 -8.664434 -0.85652065 3.0197248 19.01579 -5.629983 -2.9810457 -8.923579 4.7971864 2.0695283 -4.54894 -3.3765254 8.93883 -4.9266486 1.8223255 -6.6157126 -3.9946647 -3.941967 15.680748 9.394292 2.347495 0.44600523 -3.3554316 10.797684 6.417827 -19.804865 -3.7744389 -3.8485308 -5.179713 -10.049992 -7.403358 -0.2841255 3.7846806 -4.009147 9.880826 3.1738138 7.85879 -7.3576293 0.794561 6.4566345 12.623243 0.5608872 23.18628 3.407585 -3.0317378 -10.192074 -0.44503146 0.19611223 -1.8613222 -7.479907 -7.321993 1.7007784 12.027954 -11.796918 -2.6338763 -4.914912 11.813799 -5.8208694 13.939335 -4.8183994 18.924326 -3.955336 0.48762876 -19.832777 -0.04112783 8.5364275 5.8325467 9.585619	(2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetic acid. It derives from a (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid and a coenzyme A.
5280832	-0.5569005 4.5170093 -4.8402 -16.7765 -7.179908 -5.6464176 -8.978303 8.285346 -9.44309 14.120387 12.626142 -10.241702 12.893018 7.996622 8.882699 -12.949212 8.698757 1.8555918 -23.27485 -10.950292 0.79245013 -8.927601 -5.9094825 -18.662888 -4.92214 -2.9290543 5.2274756 30.071968 -9.255368 -11.59052 -3.4875064 -1.4027486 5.7581134 3.2823408 14.992181 9.337896 0.1969671 8.55695 0.8420942 -0.071084656 9.7326 -6.5979166 1.4953113 -13.970678 -14.829726 4.9008765 2.4572387 2.3484318 -2.3991685 10.579686 13.977167 -5.7766685 15.670941 16.22454 7.1893015 -5.28726 -7.6862135 -7.390574 -3.3115392 -11.416315 8.153265 -11.113174 0.9353386 18.618607 -7.571232 7.230229 4.0352793 -6.4909883 12.744836 1.5760102 9.125517 7.4629107 -18.877922 4.002777 -6.267024 0.65499306 -11.576456 6.489304 9.5696335 -6.540139 -9.664636 0.042400684 -4.6232214 7.378551 2.7359 -0.39178908 2.4582272 -6.3428874 13.917779 -4.174953 -2.011007 4.1029234 16.907784 2.387496 1.0918264 -0.3999317 8.514025 1.1675748 2.8272867 -3.0576115 3.8778226 -3.2387516 -14.649277 -8.584969 -6.473799 9.288173 -1.2911248 -4.4391694 11.131435 5.955738 -6.083149 3.1286454 -21.003553 -3.91293 -4.481414 -9.067915 -5.885603 6.6749206 9.770704 23.246952 15.483298 2.6916392 15.610239 7.013595 5.580024 -28.000172 14.369304 16.797737 -2.9790566 14.732533 12.451344 -4.1043143 -18.044039 9.527514 17.205343 -2.403736 -4.4106297 3.8358707 31.380922 17.190102 -14.098028 0.60457504 -2.3667536 13.825023 12.869476 -42.51533 -5.036265 3.825861 -26.512278 4.1654773 -7.111229 -3.7471368 -30.730448 13.283986 6.1493635 -3.5052552 10.908141 19.954859 27.236727 -13.884721 -25.755049 6.623399 -3.931553 -17.712288 7.695118 -1.679155 4.8807373 19.56688 -12.283556 3.2017825 6.1506853 17.016653 -0.35112202 7.337196 -8.857139 -6.883891 21.064962 15.025191 -13.66706 -10.944502 4.397334 0.16684979 -15.656249 -2.490675 17.050842 5.402046 -12.041012 2.4522936 -0.30955952 5.314265 2.7075233 21.245392 7.069238 -7.4669266 -0.082958534 2.234753 13.616863 1.3546406 4.3069906 8.183891 -0.3615599 -2.929644 9.093917 9.082523 -3.0052674 -5.5615296 5.348326 -8.410625 7.4622264 0.96198153 -12.373317 10.055062 1.8083708 -16.89675 9.876169 -4.75579 4.0363994 -1.4648395 13.8599615 -5.8889236 1.0815207 14.608524 -14.705465 7.181543 -25.476532 12.1289015 -4.075324 4.1833615 -0.41254938 3.8276386 3.6470451 6.3562584 -7.0668755 -11.48933 5.362902 2.8609858 4.7647734 -9.731051 -7.2558875 -14.939129 -3.2857404 5.1829886 -0.921193 -6.6532726 -4.867144 6.2268934 0.91882676 -0.47655022 -8.24021 17.638975 5.7082577 0.87248635 1.9090102 2.0075078 1.8158439 -6.712944 11.171617 -12.364751 -5.6887565 -7.6935797 -3.781428 -20.515392 -11.0186 2.0264032 -2.1214526 12.419237 6.539937 7.110523 8.337529 -2.3031616 -7.9536266 -6.1117654 7.641498 11.103571 2.4222698 11.104165 0.4808087 5.608761 8.415574 -1.2425399 -22.59537 15.666483 -13.254725 -1.2596314 12.888932 -3.231504 -0.3774918 -3.2437913 21.112497 14.603886 15.514996 8.398141 11.270273 4.8222985 -0.2386466 -11.258768 6.2125506 7.679934 5.193862 4.7341795	2-octaprenylphenol is a 2-polyprenylphenol in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It has a role as an Escherichia coli metabolite.
8748	2.9705725 1.8289202 -1.0494089 -2.447068 -3.0047898 -0.34178492 -2.424231 -0.5127172 -0.20599365 4.6020617 2.7994509 -1.7273066 -0.35865504 4.3219953 0.41701043 0.38848495 5.569884 -1.6211255 -2.049502 1.8456291 -1.6909078 -3.5904398 -5.346757 -0.8831475 -3.7884293 -0.27754587 0.8273777 6.70516 0.1681369 -1.7928003 0.6872934 1.3234688 -1.491345 1.0771515 4.436741 -0.5726319 -0.5449745 2.9911897 -1.3801826 -0.10831076 -1.9058851 1.5974069 5.709264 -0.21079177 0.74596316 -0.45176187 0.4051125 -1.5678781 -1.5229034 1.7817829 2.5290577 -2.8282938 1.0071461 -0.40962493 1.1973801 3.8476164 -0.371639 3.9026875 -0.43407676 0.2938713 2.9083312 -2.2136831 -1.3109134 6.054405 -1.5224152 0.19921178 0.21751255 0.22830701 1.5066657 -0.47007388 -1.2541679 1.5889444 -2.7248814 -0.7765506 1.9857873 -1.9347986 -1.2798324 3.8834257 2.242084 1.5668674 -3.1694286 -0.79333055 -0.1389827 3.7336106 1.7381369 -3.491391 1.9936928 -2.4096406 5.8190885 -1.6759455 1.3646599 0.36208507 -1.6137733 2.27922 -1.6076496 1.7816278 -1.0638297 -0.5302554 -1.7281498 -0.5400291 2.0897536 -4.616232 -4.1201496 -0.12436866 1.9166462 1.6395292 -4.110522 -3.295136 -1.8409133 4.0098176 -2.0425298 0.9961959 1.1990856 0.74635357 2.4784954 -3.312669 0.115902446 -0.6528956 1.7613589 3.463853 -0.10126966 1.8138186 -0.47696054 -0.68728006 2.3065753 -4.4427614 3.2562919 0.800184 -1.3890278 3.0751152 0.78879404 0.62369984 -6.409924 1.76531 4.075146 1.3155789 1.8186396 1.9296949 5.3168373 2.6895063 -3.177716 -0.62098056 -0.27510852 2.74873 -0.7648053 -4.4278336 -2.2043188 2.105023 -2.4393826 0.8275007 -3.430588 0.057331204 -2.736389 2.124176 3.2109532 -1.1642047 1.4469892 3.1477523 2.85651 -1.7363394 -2.63995 0.7986526 -2.5023072 -2.5620112 -5.2420163 -0.68988717 3.0384192 1.3197567 -1.9511402 -0.5591136 -0.88285524 1.1384715 0.30286762 0.4394769 -1.4846115 -0.9967825 0.4010771 3.3791869 -0.57470244 1.3308215 -0.64990664 2.0051792 -2.9092193 -0.17134711 3.1021495 -0.6700992 -3.289976 0.38192868 0.44788098 0.5983271 3.4848983 2.920955 1.9953127 -3.1713595 0.940477 0.3952304 3.6506162 -0.51960444 1.5505198 2.3312163 0.84709185 0.604607 2.1163793 3.0863662 1.1806375 1.2811863 2.0270374 -0.1775331 0.91744834 3.0022302 0.27680898 -0.18641034 -2.4339013 -2.8553224 1.6921302 0.49859414 0.4317293 -2.614377 0.53897184 1.7982972 2.3239298 0.80408955 -1.6658978 0.23716539 -0.8188852 -1.7809099 -1.2387891 1.2254641 -0.37571073 2.88892 -1.3951858 -1.066481 2.620724 -2.3188403 1.6598957 2.402447 -0.059041284 -0.11300128 -0.8292206 -4.3640404 -1.1033947 0.08970696 -1.5883987 -0.08239731 -3.4571915 -0.9765636 -0.9970374 2.630213 -1.3500525 -1.7926925 0.9356052 0.9349602 0.4457986 1.3823831 0.1718886 2.492079 2.2407598 -2.1004786 1.8969632 0.16619061 -3.7656238 0.14193612 -2.7154348 -1.5076754 -3.7535164 -1.0971733 0.91812074 -0.40472674 2.2615976 -0.87174076 -1.9418092 -0.43559912 -1.4826924 3.4939127 2.05278 -2.7262633 -1.7189127 0.22513182 -1.7449657 -3.0689619 -6.2386417 -1.4502845 -1.5714275 0.4508753 -1.201077 -4.363477 -4.8238177 -0.7038317 4.086449 2.1663601 1.6423111 -1.3368765 5.161336 1.3003632 -2.336396 -5.644763 0.65454435 -0.64062566 1.008612 3.1476605	Beta-terpineol is a member of the class of terpineols that is cyclohexanol carrying additional methyl and propenyl substituents at positions 1 and 4 respectively. It has a role as a plant metabolite, a volatile oil component and a fragrance. It is a terpineol and a tertiary alcohol.
91828238	-11.503647 22.050264 12.961616 -3.0364928 2.7388158 -66.20049 8.578813 -0.992828 39.586838 15.793929 0.25577217 -15.742945 -29.839684 15.872813 16.69943 -10.165009 17.176678 -31.027897 -77.56794 37.605755 -19.340275 -52.840084 -38.872494 -18.008266 -28.884045 6.718101 11.620419 21.213118 4.732321 -22.835632 8.406051 -7.6376762 10.573871 30.229336 54.427616 2.8587987 -17.053953 35.502407 10.082783 1.6490355 -34.881207 16.413609 -5.472723 3.9120746 -11.660196 -0.8157353 -2.8200297 24.201353 -4.455124 70.8933 25.8866 -10.642754 34.684917 8.173402 53.452343 -0.7491711 -11.969 34.231056 -12.142755 -8.646568 16.846521 -24.11062 5.62914 18.052729 -22.99881 2.2286777 17.615072 12.003265 -1.0637872 -24.044424 3.529949 15.704298 -39.033405 13.962005 -1.6183481 -21.728668 -59.99046 36.144814 -2.0162718 8.61972 -35.72188 -25.488409 -19.782942 10.912604 20.71645 -10.070806 29.781372 9.848202 29.119843 -10.871242 -5.7524962 1.2161721 0.028346285 16.50772 -8.149462 -15.167077 31.446278 8.197346 -0.3850693 -12.4696245 33.642807 -2.4030893 -47.250942 -3.0282753 28.202211 12.176419 -6.697875 2.079351 6.104374 20.878426 -26.160196 19.828611 9.393816 -5.561764 48.828236 -31.957447 -13.762973 19.822592 34.289574 27.84441 30.512575 11.339862 -37.160793 -12.815994 25.256994 -65.96868 57.466766 28.700508 -40.472355 29.511393 1.4434202 17.058619 -45.481876 58.808495 70.649635 13.940793 15.5582485 -11.615125 57.185265 46.727333 -26.032902 -1.7470816 10.875046 17.290998 75.48719 -30.658699 -24.972128 57.04998 -42.735706 6.3397684 27.856884 14.146404 -33.585476 15.446024 1.7136291 17.795267 61.69841 35.136536 69.06011 -14.872208 -65.07238 1.9057226 -32.2006 -3.190847 21.038267 -10.1378 92.52217 28.268398 -40.074436 1.0258567 27.348772 37.766624 29.48626 -6.9097533 -10.853698 -0.19060709 49.24007 46.77361 -12.355029 -9.412983 -34.184372 7.760243 -33.353916 2.520329 4.654912 -10.628592 7.404764 -26.243137 12.152523 -2.3529205 24.400665 17.610586 9.829921 21.331575 3.2296653 24.125137 6.861415 4.0886726 8.149884 8.58408 -0.612205 -7.468236 17.98604 46.205116 16.312258 -4.1765604 -5.2672696 1.9058174 -2.3237193 26.112244 6.628404 -10.038729 -23.878645 -13.01263 -16.405884 30.205917 -9.857001 -0.962521 17.59368 -18.137016 -6.4671564 1.7613044 -6.000125 32.429916 -15.188843 -30.116804 -32.93679 13.132352 12.633953 19.668682 -1.6543157 8.250006 6.294908 2.428574 -6.337195 6.6646686 34.867275 -3.385311 -47.78055 -21.444622 -8.080809 -2.2254958 -0.17894647 -11.498073 27.54517 6.867039 6.157963 -24.47106 -10.146939 -5.945552 12.382703 11.996197 -19.55659 18.857386 19.043242 27.721209 1.3071514 -48.956047 -20.75827 11.192227 -21.468927 -23.165525 7.670925 -6.238355 7.3387003 -13.911423 23.199017 21.547148 35.87393 -9.819045 3.3137622 2.1069937 7.0770664 5.0215826 50.688663 46.32056 -7.238224 -22.872135 26.410849 23.411674 -0.96108794 -7.5228605 9.625052 2.0079088 33.6328 -30.94862 -18.234282 -11.526447 40.66742 10.533269 21.985378 -22.414871 59.349934 -6.366205 15.640462 -53.138435 -10.336152 -11.64465 29.38012 14.379442	Beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino octasaccharide consisting of a pentasaccharide chain of N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two further N-acetyl-beta-D-glucosamine residues linked sequentially (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is also linked (1->6) an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl trisaccharide unit. It is an amino octasaccharide and a glucosamine oligosaccharide.
146798	-2.944107 6.907534 -3.3083096 -5.073999 1.6187077 -18.025827 -6.1769695 2.5235686 0.43297213 3.6448293 11.387347 -13.219103 0.8805567 20.305756 14.613572 4.4392424 12.126566 -0.5748001 -23.492485 10.234973 -6.5678163 -14.621626 0.19950643 -11.156817 1.8835553 2.1302438 2.1336727 17.028193 -2.0785553 -1.2356393 1.8548069 -4.130817 9.375476 10.047174 4.665706 2.795999 2.3007371 4.310763 -0.54198897 -7.1316547 -7.7459073 3.0392995 0.5007216 -11.378867 4.840859 -6.5838327 13.968654 -6.953751 4.429002 18.788671 10.993272 -1.338125 7.962405 4.6888022 0.027887657 7.1170425 -16.291338 -2.6466575 -4.8051853 -3.030745 -4.5040245 -6.27541 -4.107849 5.558735 -0.63930815 -7.1108317 4.3856754 6.0037427 -3.7169797 5.553288 6.9380293 -0.76025474 -0.9353501 2.3021383 -1.4961216 -11.320676 -15.100989 21.157589 15.900604 9.83631 3.2496727 -8.335742 -1.1911224 -1.871365 3.0319111 -5.2599726 -0.12291005 -7.2186046 19.6121 -7.323391 0.19995332 -12.028275 -2.1659665 0.54739517 2.1664345 3.998966 4.166027 3.4857402 -9.662129 -2.1683145 5.366483 -16.076155 -17.612764 -2.511025 14.673277 4.2431736 -4.0682735 -5.5657864 5.037687 -5.328814 -9.660786 -2.182638 -0.9997249 -1.0483998 17.716768 -11.892523 1.1854035 -4.259811 6.280292 13.3956375 8.884893 1.5648376 -11.937762 -5.734562 15.996893 -16.164974 10.341151 10.832624 -12.234875 6.4635134 1.7878788 3.3482583 -16.978683 -0.9742262 23.353706 12.865556 -1.9777615 -6.801614 9.29844 15.328798 -7.21523 -3.242524 -0.7951183 8.824529 20.192694 -13.201395 -3.912991 3.0696187 -15.515147 3.6156237 15.801729 -4.271992 -27.896082 6.555605 -6.6571956 5.953823 16.74712 2.64793 -1.3791308 -15.700206 -9.158029 1.255815 -1.3586844 -6.660033 12.301609 -4.5687547 25.855099 9.045924 -6.295846 -12.389458 -2.7376819 5.9665713 14.264932 -4.538187 2.4873273 -1.6485593 6.4363213 4.459764 -6.588257 10.869627 4.558153 -3.916693 -20.937649 -7.5010796 7.1586523 -6.0284023 -6.38727 0.12081934 -0.15792912 4.556788 7.302217 0.3433307 2.4794471 3.0071082 -14.371099 2.008267 9.531444 -5.8103337 -2.4731457 -1.6496834 7.190142 -16.052408 6.8848453 8.487084 0.14380367 -3.54235 -3.8254573 -4.726526 8.996354 5.719411 -1.0313616 10.081949 -2.26351 -6.170458 4.1400847 3.6309302 -0.8362298 6.181994 -0.2867803 -9.25155 6.356669 -16.385805 -8.242333 0.5331251 -11.081234 -8.113364 6.813205 -4.1488094 2.2336752 -7.8084188 12.363645 13.731438 7.1104827 -0.64791346 -8.399873 -0.41537157 -4.1674733 3.273277 -2.1498735 -9.670469 -0.22128828 -12.126108 -10.89149 0.9787444 6.3649964 -2.2388685 1.2654763 -2.1360898 -2.2623808 1.4169924 4.128962 16.01909 1.5078948 6.91738 -3.9053519 1.1399375 4.624157 -16.032368 -1.363232 -5.5421476 -3.231855 -9.793802 -7.7078824 4.605525 -15.600138 0.06768121 1.8817346 2.4067657 3.5389361 10.126569 6.090315 -5.933441 -1.3179282 18.205637 16.1439 -2.1673763 8.437957 9.008317 5.662844 0.5742709 -18.389318 -11.239159 -8.264497 10.533564 13.178174 -14.045707 1.6879641 -2.8239865 16.385426 4.4219146 -0.837114 -1.4114043 16.227518 -1.2536445 3.1396716 -13.051323 8.478308 -10.428876 6.585532 7.3174753	Procyanidin B3 is a proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 8' in alpha-configuration. It can be found in red wine, in barley, in beer, in peach or in Jatropha macrantha, the Huanarpo Macho. It has a role as a metabolite, an antioxidant, an anti-inflammatory agent and an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (+)-catechin.
90657760	-4.755234 7.075911 -3.6699245 0.27529776 2.4850433 -9.336825 -6.7973514 3.3488903 -3.3397243 -0.60503197 2.0967193 -4.4422526 3.372818 9.192373 6.121158 -1.4921594 4.1877465 4.576336 -9.8741665 7.1391363 -5.1089554 -2.2157686 1.2403789 -7.5614076 -0.16819996 -2.5236075 -2.1060143 6.8443146 -3.8424304 -5.008339 -4.685324 -0.6594267 4.983931 2.3561099 1.2618792 6.9368105 2.6144621 3.3937507 -0.28912476 1.3033713 0.43455073 2.505362 0.8936876 -5.865355 -0.6958148 -3.3028717 9.086601 -2.3879392 0.6476228 2.8774612 6.807295 -0.566777 4.1045227 4.87711 -4.0187483 -4.4737844 -4.859191 -8.088096 -6.1815534 -0.23621108 -4.3192377 1.8123158 -1.3042362 1.490634 -4.6165023 4.428102 -4.669002 1.9538338 -2.5146797 2.8667433 1.3066574 5.4982476 -1.9801569 -2.7672265 -2.3732374 -1.803434 -7.1812534 6.7259088 8.201295 13.099778 4.6024346 -2.399865 2.433182 3.4935489 -4.664202 -0.11823192 3.9191246 -4.0855074 5.9982114 -2.4348283 -2.7351494 -5.1310134 -2.1541255 1.6058829 1.2734836 1.7344288 -2.4131188 -1.4444177 -10.131738 -0.67190987 -5.5915494 -5.0644345 -7.498691 -4.292962 7.750074 -0.76341504 3.133674 -6.705293 -0.31107238 2.2505121 0.5790811 -8.102605 -5.6742845 -2.207729 9.720986 -7.107296 7.162086 1.5260277 2.7114067 9.489147 3.4809484 -1.7914518 -9.009562 -0.9336527 12.068725 -7.3179417 7.0219145 5.664758 1.8020645 3.243264 9.218811 -1.368479 -11.397341 2.4818923 11.356627 5.274111 -3.7947319 -11.180353 2.5722291 12.272001 -5.4049263 -1.6016542 0.010768216 7.364776 13.254179 -6.814267 -1.729038 0.31148776 -8.735466 4.6724935 11.116094 -3.2973752 -19.310858 1.692757 -0.21257831 -2.565784 7.3341074 -1.766598 1.0657302 -12.227062 0.1420508 2.2597806 -5.1236587 -4.5062017 6.8932724 -7.3571663 9.886773 3.3501494 -2.438737 -4.443422 -4.4721518 -3.142389 7.909514 -3.7353618 5.931803 -4.539606 2.952458 0.56953895 -3.544064 0.2676873 12.435707 -3.2356117 -4.955404 -2.8117008 7.7361727 -3.950169 -11.194701 6.031906 -2.641315 -1.3775035 12.87266 -2.1485884 -0.28798226 -2.6078918 -9.5670185 -1.5296874 7.5312715 -2.8603199 -2.835742 -3.1894238 3.2976346 -14.26582 4.491242 1.6391091 -0.9535599 3.9313102 2.493674 -3.3944688 8.816035 4.376712 -1.4562068 13.483769 2.1933632 0.753317 11.898106 0.61186343 -2.8209496 3.5402706 -2.6388998 -4.462907 2.1402485 -9.973577 -6.73693 -5.586672 -10.919946 0.28516805 6.765114 -5.183178 4.7714434 -5.9280863 0.38500965 9.791613 4.451664 -2.594204 -2.972071 -1.6979716 -1.3550671 0.48986524 2.7212894 -0.59017444 2.7226033 -9.4438 -7.1953974 -0.23453793 -0.35592324 -6.770322 4.9318185 1.6002587 -4.334269 4.866093 4.5760565 6.963178 3.4864154 -1.8659477 -6.8431473 0.43138495 5.875626 -9.672907 3.521821 -8.132219 -1.3401562 -3.9869504 -10.301003 3.5160913 -10.977672 -0.904466 -0.14539862 1.502799 0.83101106 3.1988873 2.9705143 -0.59335446 1.1037743 14.3626175 12.378551 -5.398324 6.617762 5.9633727 -1.1094251 -4.329446 -7.815015 -10.165245 -6.7737412 8.916528 3.785147 -7.242197 4.3252892 0.047245212 7.2028937 -2.9260883 2.4213898 1.9530451 8.594536 -4.138302 2.5310006 -2.8482924 1.8419536 0.25593063 2.883551 5.3317156	Protodeoxyviolaceinic acid is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 and 5 by indol-3-yl groups. It has a role as a bacterial metabolite. It is a monocarboxylic acid, a member of indoles and a pyrrolecarboxylic acid. It is a conjugate acid of a protodeoxyviolaceinate.
53480937	4.1384315 13.228765 3.1633043 -7.008348 0.87353957 -10.22176 -6.688342 3.7410195 -8.388511 8.316471 14.959706 -8.231063 3.0444932 1.574914 0.8266984 -3.5586767 5.6044073 7.5452633 -17.500847 5.0382614 -4.0142226 -3.3833106 -1.544816 -11.606598 -7.628914 6.3398156 0.5224734 14.27787 -6.4428606 -8.194042 0.9886131 -6.4589906 -4.8036356 6.3990307 17.397768 8.201069 -1.9820758 14.468019 -0.8166883 4.98134 -0.4422261 -9.73459 -4.1741357 -5.110899 -13.392838 2.4254992 0.17956626 4.086809 -3.1676807 7.422985 11.8017845 5.4694104 8.880992 6.7703648 5.9913774 -8.57807 -0.7054657 0.40553302 -2.7060854 -8.001361 -0.7496148 -11.746362 3.3348358 16.575865 2.71485 1.7479495 3.6025667 -0.9001938 7.3751926 -7.3825846 3.5908089 1.0770158 -8.00325 4.4866652 -2.2312167 4.005256 -6.4374204 11.917914 5.0246263 4.641829 -6.5424285 -0.30531323 1.3423346 11.234815 2.6487253 -0.508123 3.0244389 2.838773 16.780674 -10.511914 1.6975839 3.647614 9.174182 -2.956025 -4.478862 -0.9699141 3.010043 -0.55186003 5.349822 6.2495103 8.396466 4.6079507 -7.7461834 -1.9889373 -10.384388 4.4092126 1.4724324 0.21726169 5.9444127 12.262274 -7.77391 0.57789665 -13.67042 -4.6520586 2.8772752 2.1001759 -9.48807 7.01473 8.551395 10.375756 17.239769 1.8656645 -4.248252 1.115405 10.851591 -23.872555 15.511147 18.297052 -4.248394 14.854109 13.5172205 -8.033103 -7.516796 7.746282 14.112651 -4.2594104 5.864939 1.9987141 18.204412 6.905543 -5.0714226 -0.40848622 2.5672178 6.6632047 15.216073 -20.074396 -5.177351 18.181484 -13.660334 0.83854556 3.6140234 0.06732942 -13.438225 2.404955 -5.1218996 5.1151586 6.1151915 14.83435 20.562191 -5.287965 -14.436668 4.6073565 -7.398856 -6.9634404 11.90491 -0.48911107 9.285384 11.861634 -7.0211906 7.7582355 4.323305 10.713906 1.1104066 1.864692 -1.8132596 -0.21419288 19.308743 6.0100684 -9.309003 -9.130528 -0.34337857 2.651451 -6.2578416 -0.54294986 10.487897 3.9775348 -1.5980823 -1.6617866 6.4145555 7.6277423 4.6711373 16.13563 1.4250058 -2.3758574 1.1975784 6.6293373 7.1445107 5.6274 4.703164 2.8281486 -5.049712 -0.14120203 6.020758 3.8187761 6.5897436 -5.193613 0.013375275 -4.324944 2.7113695 1.0334203 -4.954449 1.4582522 6.647228 -10.788737 1.3163519 -0.85210854 -0.9875072 -5.1163473 11.468444 -4.381491 -5.7064166 9.189777 -7.3221474 6.8174896 -21.639574 2.7355404 -11.204636 -0.8356829 -5.9017215 6.25202 6.0601 4.7936606 -4.1435833 -7.0745564 3.1038857 1.4183104 16.241919 -2.7701788 -10.410081 -5.7946634 -1.4533184 -1.1235912 3.4901612 -4.0941687 3.9706197 4.01185 -2.3714254 -1.1617414 -3.428713 13.865229 10.758356 1.9445704 -0.64003706 0.96640146 5.5608196 -5.1531672 9.839536 -9.425359 -9.82833 -5.269943 4.943817 -6.89581 -2.7130466 -5.674459 8.043764 -0.33858126 7.4584455 -4.170041 10.293787 -5.1103888 -6.601255 -0.5371005 2.002204 -0.92441833 3.4758396 19.147484 -2.711382 -5.434661 9.201791 -3.7920606 -4.8018646 2.7841275 -6.0706162 0.5941607 11.244278 5.3110213 2.752902 -6.5746803 8.60891 6.132223 7.4552145 0.08802943 8.4451885 -3.4609873 7.014395 -5.6481237 0.76687425 1.9438312 2.2177234 5.28149	Lysophosphatidylethanolamine 0:0/20:4(8Z,11Z,14Z,17Z) is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 8Z,11Z,14Z,17Z-eicosapentaenoyl (omega-3-arachidonoyl). It has a role as a metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.
91825622	1.2420458 3.2559774 0.81512475 -7.331829 1.9859655 -6.4593043 -2.7263827 8.225024 -4.9096494 3.609099 6.4287767 -12.064607 0.9834516 0.9351431 0.49323493 -5.0806212 0.088379964 4.1304574 -11.328517 1.0745338 -7.538276 -7.8026567 -0.2920122 -14.004149 -0.62668866 7.024471 0.88845277 9.410304 -6.8617525 -6.732528 -0.376823 -5.704167 0.9947016 6.830055 4.547506 7.155739 -3.3772206 12.933424 -2.9175062 6.941368 -3.261574 -7.4246316 0.16724245 -4.4534464 -8.648515 -0.28598163 0.5203132 1.6442394 -0.1455566 9.228249 7.8045387 3.440718 6.18772 6.682483 3.360635 -4.767273 -0.1894773 -3.77491 0.27274948 -2.2888875 -3.3964596 -11.540158 1.6850619 10.633739 5.125493 -0.12227246 0.3980618 -0.6086182 2.5316455 0.47348726 1.5574408 -1.2520465 -3.9132352 6.171454 -3.624505 -1.1371198 -3.2657204 8.841267 4.2177434 4.044057 -5.7260857 -4.1766 1.9731885 5.3251348 2.9094977 -1.4994181 4.1131797 3.0378778 13.847697 -5.92076 1.27733 3.8854647 3.9983675 -1.2452054 1.14027 -0.4843834 1.3429285 0.06351402 1.8407425 5.919563 3.565338 1.2703936 -7.6578264 -2.8923206 -5.198836 5.098679 0.61809963 -0.030020282 4.160701 7.5201073 -6.566713 3.5203104 -8.394917 -0.7979028 3.1742263 -2.3702116 -0.16904107 2.320033 6.1808505 11.359108 11.6978 3.6249757 -8.318411 -2.7732248 5.05166 -13.85355 7.6729183 11.77271 -0.93428403 5.49506 12.123883 -5.37525 -6.616863 3.9672072 10.006807 -0.7348217 2.881215 1.8681914 13.539637 2.166673 -7.211953 0.34450984 -0.94446164 7.646377 12.946585 -15.498813 -3.9394016 8.222275 -9.152127 1.5401478 5.75346 -1.1506592 -11.594609 3.313886 -6.0219088 3.7428174 8.047783 9.029555 11.96812 -3.608154 -9.457555 2.175808 -5.287356 -8.796744 9.757422 -0.8377763 9.102614 8.592929 -5.1470494 4.4704876 3.1164103 9.18079 1.8920007 -0.03533772 -1.7461609 -1.591143 13.926276 5.281281 -11.876212 -10.794154 4.105106 0.35073084 -8.583422 0.42330006 8.307253 4.275502 -4.9983015 2.5957193 4.5205007 8.93019 4.5578275 10.921236 -2.9096794 -0.08442283 -3.6010106 0.78438 2.0600877 5.4719167 2.479316 -0.1531522 -6.4615836 -4.159655 3.9668121 4.4431143 0.82968616 -7.506422 0.09597828 -0.955499 2.2818606 2.3962524 -3.143629 1.494666 4.9762874 -8.018387 1.0839169 -0.75413394 -7.2463746 -0.39599258 6.2411 -5.5452113 -2.776591 2.9346974 -6.631844 3.0316355 -18.62711 1.7877243 -1.3776923 -0.13978173 -6.0240035 3.4299006 2.1295633 5.5892453 -3.0714097 -5.921024 -0.10480557 -0.38437018 9.348581 1.2754021 -3.3379524 -0.7945014 0.18206066 -4.6533537 -0.15870027 -1.8877081 4.961718 1.7510533 3.0589323 -2.0823255 -5.416643 6.0944395 6.9767294 2.4355865 -0.25980777 2.5812688 -1.9456265 -2.823516 7.648192 -7.3559375 -5.977755 -6.6592464 2.1183352 -7.836924 -1.9462028 -0.6664987 1.8789582 0.63603586 0.13120618 -6.0137024 6.7249446 -0.927219 -2.6803453 -4.7565856 1.2570827 6.673876 5.5680456 7.5699096 -1.9968415 -1.559123 5.5921316 -4.2081833 -8.856624 -2.440536 -3.844817 0.55651 10.072807 1.4486977 2.142798 -0.9627122 9.302247 4.9557953 7.520432 2.983623 7.6107564 -1.7596964 3.1289647 -9.564527 6.489009 -1.1246943 3.8506184 6.436413	4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-hydroxy-2-oxononadecyl group. It is a 6-(acylmethyl)-4-hydroxy-2H-pyran-2-one and a secondary alcohol.
135871111	2.8543391 9.759484 -1.3894212 0.9648012 0.40664464 -10.144542 -1.528406 7.3715997 7.8485093 2.476107 4.5272174 -7.188934 -1.7823203 11.478436 1.0527569 -2.4163327 3.363611 0.44250655 -16.698301 6.4270506 -7.3500304 -8.149605 -8.319337 -4.5266747 -7.429181 -0.78567857 -1.0237504 6.8344755 -1.0343856 -5.615119 -0.96355003 -0.78747123 4.434065 7.278648 10.584154 3.3474803 0.55794245 4.761055 -1.0110656 -3.0430474 -2.7493505 2.3830945 -0.72589636 -3.8694108 -4.66359 1.7457618 3.5306706 1.0004958 0.8284906 1.5688996 7.990901 -4.508489 3.7769425 5.156226 4.1029234 -4.5904126 -1.3292165 -4.320237 -6.938931 -3.1050434 0.9852253 0.12618396 1.8330301 5.1794453 -3.011653 0.06169267 0.7726159 5.4659376 1.6758612 -1.5792327 1.1299247 2.460861 -7.542679 -0.5880685 -1.0545563 -0.96499217 -8.043993 7.6502323 5.1371684 4.297592 -2.7865458 -8.724289 1.7741072 2.950858 -3.299537 -1.1899176 7.1873198 3.070722 5.1494575 -5.6066856 -2.524712 -0.56439924 1.5547343 -0.2088854 -4.9706035 2.6295924 5.661216 -2.2950747 0.79469633 -1.3254683 1.6093649 0.050656058 -9.34789 -1.3595108 5.091731 -1.015126 3.7628314 -1.8527642 0.9522525 6.0873137 -6.6810627 -2.6389844 -0.43644953 -2.0791926 12.32479 -3.0384152 0.7345236 -1.7270278 8.439803 5.976696 8.13105 -1.623963 -16.097206 -2.7030687 6.9116855 -7.828303 12.969756 4.769455 -1.1517034 7.790242 4.729877 1.3652072 -11.706462 7.852416 15.340791 1.6890631 7.7707725 -0.60987055 8.417966 10.973926 1.7436615 -3.9947193 0.9632357 7.396717 12.099032 -0.3765258 -2.8582091 12.505243 -8.271134 0.8198355 7.0974574 3.799808 -16.594252 -2.8967736 -1.3053102 1.1600556 11.813185 5.72109 5.727639 -6.055982 -4.935972 0.2889579 -12.297768 -3.1404254 2.3398929 -8.766336 14.076364 4.541319 -6.9118667 -2.3743951 2.2720149 1.1732783 7.151915 -5.961256 1.391298 -2.1157646 7.462799 3.0925395 6.550576 4.4044266 -1.903541 -0.56467557 -2.1712198 -2.0587294 5.551231 -5.519504 0.07312348 -1.4677906 2.7645032 -3.7616704 8.490507 4.366927 0.061384276 -0.74718136 -5.8789845 4.413514 1.2664771 -4.275181 -4.211763 -0.68672186 -0.52222806 -5.9393916 5.801654 6.485312 5.0554924 5.0153856 1.7277786 -4.4756756 5.9297185 5.1589375 2.6024795 4.296657 -1.0780629 5.1942744 1.9205532 3.8856406 3.19419 4.3929424 0.23907581 -2.4100087 -2.1948502 -11.885559 -3.966777 1.4601287 -6.426747 -7.600321 -1.0033242 -6.704342 2.3503003 -5.1009912 -1.5490093 4.506045 0.6909653 1.763512 -2.4591851 -0.43326166 7.667195 -1.7169652 1.2771771 -2.2050877 2.3896441 -7.4030232 -4.248222 -1.5723695 4.5181623 -0.92137724 3.4725192 -0.7279246 1.1468498 0.08271289 6.235301 1.6576202 1.717569 2.1992931 -0.39444262 5.288412 0.8532073 -11.118843 -1.830403 -1.8916168 -2.02262 -2.9368496 -3.5515294 2.6379025 -2.2641635 -1.4140855 0.80405736 0.56975305 2.384393 0.0020760968 2.678126 3.9231727 3.386907 -1.2924608 9.797773 3.2172074 4.9018974 -5.8650026 0.5166437 -0.14847594 0.9830728 -6.598934 -3.6475809 1.0055308 3.191327 -7.6779923 -2.4099286 -2.6635323 3.5831802 -2.4350665 1.0377057 -2.636419 10.126654 -3.8558207 1.0403943 -5.173052 -2.4729295 1.5932089 1.2935214 3.0108733	8-oxo-dGMP(2-) is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 8-oxo-dGMP. It is a conjugate base of an 8-oxo-dGMP.
3427831	0.2279824 -0.011893384 0.62086445 -0.6218966 0.45962927 0.06520687 -0.60166675 0.4833446 -0.75109315 0.7332391 1.5990152 -0.90425646 0.23195978 -0.06366205 -0.24120437 -0.7369802 -0.5594278 0.014645383 -0.59774804 -0.129249 -1.2200471 -0.37855518 -0.7489293 -0.62184757 0.14131388 0.6471668 -0.06769407 0.52171165 -0.40459386 -0.84652644 0.28079334 -1.418429 -0.8331222 0.848583 1.2174556 0.26960447 -0.30594057 1.020071 0.7220113 -0.0025268942 -0.33829057 -1.6991905 -0.50165284 -0.4790483 -0.5568999 0.4189778 0.46828786 0.310701 0.21258713 1.2524635 1.1138535 -0.2838978 0.9387548 0.6543168 0.07962838 -0.73418933 0.6058396 -0.5494193 -0.7653546 -0.18630011 0.12903658 -0.7252689 0.6242602 1.1040775 0.26488882 0.08290179 -0.17249854 -0.57089806 0.18676722 0.030114368 -0.3952406 -0.28785706 -0.574942 -0.14297056 -0.20697111 0.06522754 -0.46169144 0.39930758 0.072959304 0.6691158 -0.39561984 -0.15865402 -0.011739112 1.0254122 -0.0010929629 -0.49048606 1.0466584 0.3891271 0.8711854 0.52999127 0.24792169 0.77524745 0.04232 -0.28801107 -0.63170356 0.21620515 0.11459668 0.4671238 0.48674887 -0.46283436 0.07426387 0.30355495 -0.43494502 -0.0027903765 -0.3539213 0.22126517 0.71700823 -0.3540058 0.2090641 0.39136904 -0.8725872 -0.5273495 -0.6006462 0.11519753 0.88559836 0.17320362 0.10937024 -0.032412857 0.8854527 0.2379878 1.4494537 0.14059147 -0.82092017 -0.14568643 0.28712463 -1.1838036 0.82400155 0.6401174 0.5292531 0.5654129 0.857606 0.16185072 -0.54839396 0.4158973 -0.0059895366 0.31628895 0.7319732 0.17067899 1.5349196 0.4875642 -0.5251039 -0.026880994 0.24534184 0.68511105 0.7375983 -0.632652 0.38345194 1.0834489 -0.77320945 0.6000385 -0.12854743 0.7340647 -1.5635937 -0.39766222 0.29047924 0.10650089 0.8855785 0.7939055 1.008966 0.058001455 -1.0282488 0.28373438 -0.6400415 -0.67021996 0.8442964 -0.45900992 0.5316398 0.7057975 -1.5392256 1.1743761 0.72774416 1.4582728 -0.13190424 -0.113101885 0.09369145 -0.22905149 1.2098293 0.7345141 -0.30743137 -1.5080047 0.3198313 0.630056 -0.1642986 -0.09776549 0.37031382 -0.3427211 -0.57793355 0.1568226 0.71551716 0.75428236 0.40535605 1.7387373 -0.63603896 0.2522325 -0.63256407 0.072999865 -0.27595305 0.42179468 0.8461686 0.663573 -0.64797425 -0.047324315 0.35211104 0.6543979 -0.4330136 -0.005921364 0.084144644 0.21794902 0.085815355 0.7822255 -0.750337 -0.08597654 0.3032828 -0.76564 -0.20488518 -0.05862826 -0.55194515 -0.1762856 0.41978493 -0.3526165 -0.09925743 0.6023914 -0.2295453 0.5908959 -0.9277671 -0.11095455 -0.4545926 -0.3075094 -0.6491935 0.44456828 -0.12919296 0.28590238 -0.17533511 -0.32736433 0.6859075 -0.073897295 0.9360155 -0.021216571 0.28484112 0.59886557 0.4678008 0.5498437 0.6372174 -0.00857693 0.059002064 -0.46533838 -0.35182905 0.38356927 -1.0561267 0.6493608 0.54525876 0.12293963 0.12755252 0.19348194 0.73703 -0.4671142 0.19341499 -1.301651 0.46387517 -0.42737043 0.60637754 0.36264795 -0.42137334 -0.79374075 0.7747576 0.19452283 0.5010158 -0.13861388 1.5092655 0.6521524 -0.18066607 -0.15387967 0.20389038 0.020608626 0.84404975 -0.6713819 0.29475868 -0.006177664 0.25471497 -0.28448904 -0.07158194 -0.2656096 -0.8886354 0.39623415 1.4084514 -0.02303335 -0.12266944 -0.16325381 0.6087612 0.4370812 1.1060256 0.3453499 0.65778863 -0.70919937 0.19585246 -1.38049 -0.29056403 -0.15568785 0.27167636 0.2924813	Ethylaminium is an ammonium ion resulting from the protonation of the nitrogen of ethylamine. The conjugate acid of ethylamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ethylamine.
6294	-2.801965 5.461015 -2.6397896 -2.3245578 2.053506 -5.8384542 -10.072779 0.15177447 -5.9495893 -0.9924428 6.636207 -4.5897856 0.85909057 3.5551414 0.54457456 1.7532458 -0.38412336 1.5132831 -9.900803 4.1485014 -6.930404 -1.8478272 1.8601714 -5.754164 0.4363972 0.15354002 -3.0754843 6.794108 0.27494276 -3.854087 -2.3959846 -4.47938 5.4797974 4.3198533 -0.80653787 5.7168446 3.551914 0.86197114 0.21590605 0.3569207 -4.3519263 -1.8701353 3.4987035 -4.861967 -2.6591094 -3.7608223 7.2040286 -6.7018523 -2.6985579 1.6794841 5.2841606 2.2667673 4.736289 0.798622 -1.0324296 2.4377728 -4.1578403 -4.0204215 -5.1383834 0.6255473 -2.234406 1.5454655 1.1597414 3.8134372 -0.49852812 2.7572396 0.83983374 1.1792684 -1.6985914 2.645441 0.5595778 6.9126253 1.6880044 -0.11948035 -2.2619278 -0.19002599 0.56367797 4.5630007 7.110249 7.555419 2.8985715 -3.0622382 1.6412549 -1.4670446 -1.8592291 -3.71842 1.8866512 1.4424757 8.8525505 0.48671728 -0.48900804 -8.028959 -0.57923985 2.9155 -0.5379825 4.387561 -3.8992805 1.0792493 -8.64297 0.6551642 1.3710423 -1.4595859 -5.810012 -3.932034 3.0568674 1.241082 -1.041267 -1.0976578 -0.26115948 3.2723348 -2.063869 -8.156952 -3.529762 -3.6301436 3.9475098 -2.6453786 4.0508814 2.4716072 -1.8781168 2.2609985 -0.0604517 -4.6912556 -5.3502355 -2.127404 4.929599 -3.5747375 3.4742875 5.226561 1.0560797 -0.47646508 4.6598635 -1.5554305 -8.15136 4.740258 4.8471627 3.1634312 -2.6860461 -3.7883844 1.000872 -0.7031021 0.40134233 0.11139621 2.2095425 0.9977883 7.572926 -8.148955 -2.050625 3.7826064 -4.90306 -0.08570333 6.067082 -4.790651 -6.5558033 1.0632093 1.5675148 -0.0043677073 4.819678 -1.3597516 -3.9863186 -4.587174 1.6997095 -1.9573821 -4.4349084 -2.6413193 2.194829 -3.6533647 12.284146 3.280426 -3.373591 -2.508697 -3.1782465 -1.7148361 6.1108656 -2.6645217 4.378411 -5.8349476 3.9515212 -4.9251623 -6.2662363 -1.5252787 7.162125 1.2223251 -4.3075833 -2.0652394 4.988153 2.5904186 -8.0310955 2.9478252 -1.2279332 -0.17713678 9.339763 -0.29631016 -1.3553793 -3.218274 -4.9590364 -2.0400355 4.282943 -2.6687121 -1.7773088 -1.8796662 2.5031202 -8.724225 3.3973346 1.4974637 3.719044 0.94711125 -0.9478905 -2.119513 5.462194 0.48216912 -3.55089 6.3581533 3.2197187 1.5135388 4.896819 1.3539804 -4.7862234 1.357089 -2.1269267 -1.2882038 5.5379763 -9.439792 -5.3964815 -3.2009234 -6.1395516 0.9295852 4.698773 -7.149425 1.6670021 -1.1928066 4.5549517 8.971464 3.4388335 -0.9234391 -0.5868769 0.8005348 -0.31143403 1.6453846 -1.624563 2.5610795 0.026344359 -5.2682934 -1.4266444 3.4324164 -3.1719105 -3.1022944 4.41373 1.4155729 -7.6123238 0.9152902 1.2255296 6.108054 3.958535 -1.7507187 -5.5207233 -2.0214484 4.1741037 -0.49038917 1.6670307 -4.625849 -0.95929605 1.3039517 -2.5501056 3.7090335 -5.765829 -3.122354 -1.7749381 0.57192105 2.0741591 3.0300438 2.3305063 -4.05439 -0.71744674 6.3103056 11.790494 -6.132167 2.6424863 6.4982896 -3.1433444 -0.20338382 -8.421496 -8.060278 -4.720391 7.1305046 1.293834 1.388088 2.448207 -1.0200969 2.3570058 -1.8823162 1.8801692 4.2487774 3.4999256 -6.4780736 4.0650783 -1.0067585 1.4157939 4.446983 0.6583221 1.5072938	DDD is a chlorophenylethane that is 2,2-bis(p-chlorophenyl)ethane substituted by two chloro groups at position 1. It is a metabolite of the organochlorine insecticide, DDT. It has a role as a xenobiotic metabolite. It is an organochlorine insecticide, a member of monochlorobenzenes and a chlorophenylethane.
118797926	6.1797714 20.115774 5.842584 -12.363805 -0.022249043 -21.433107 -7.7492876 6.2660747 -7.721231 12.608648 18.797638 -15.044513 2.0872438 3.6980958 2.409807 -6.76567 8.866296 9.890776 -32.7956 8.061512 -8.663017 -10.691813 -2.64728 -21.881453 -14.185786 13.238293 3.0648096 23.313583 -9.454768 -13.856219 1.6393659 -10.184146 -4.472905 14.140214 30.750689 12.14913 -5.4783263 26.342112 -0.800987 11.2486925 -6.501641 -15.549593 -6.0025353 -7.194469 -21.621052 3.671484 -2.1232224 8.7604885 -5.354891 19.498251 21.401531 8.611595 17.807253 10.855385 16.326073 -13.318587 -2.9285996 3.957479 -3.2926044 -9.352865 1.4892336 -23.693289 1.5125682 28.25237 4.813685 2.5688448 3.9763093 0.28297746 10.305703 -15.0396385 4.7139053 0.15546879 -15.206961 10.475209 -2.4897676 2.5059924 -13.982551 20.971153 6.6951523 6.0086107 -13.35889 -4.6111155 0.4728771 18.334944 5.2245193 -0.8000208 8.265178 4.8308554 26.748842 -17.957102 4.7282305 6.7146587 15.216812 -3.1335557 -3.5644178 -3.505622 8.915966 1.2265058 9.809529 8.652865 15.18777 6.4486275 -17.32515 -2.46689 -12.967626 10.517921 1.8367214 2.0282607 9.486773 18.854198 -13.463323 7.414166 -17.98044 -6.859557 6.7766023 -0.8020233 -12.92765 13.518576 18.106287 20.023994 30.159065 3.7328193 -9.577113 -1.3662305 16.545486 -42.886753 25.339384 30.01613 -9.968681 23.945456 21.10489 -11.602555 -14.108293 13.867477 28.099361 -5.151462 11.745146 1.3556479 31.455618 12.51127 -12.23584 0.95373154 4.2789197 9.62165 30.246576 -33.15764 -11.501899 28.622131 -23.535809 1.2376782 8.479827 0.39923072 -23.624153 6.0602374 -7.747248 8.841484 16.204947 24.566744 38.823734 -8.667158 -29.58797 9.681607 -12.67152 -11.987074 19.126648 -0.046137623 22.745245 22.46191 -14.905086 12.301041 10.813102 21.881071 1.7559545 4.3980217 -3.4840455 1.9080033 31.08521 12.454873 -18.521341 -15.363466 -3.7117188 4.9146147 -13.5336 1.178361 15.114484 4.4830327 -2.2378392 -4.57539 10.218984 13.371667 6.8497567 27.907318 1.8022442 -1.0754899 2.9364486 10.375965 10.200484 11.644853 9.028211 5.226488 -7.7313085 0.40080965 9.672234 9.201803 9.386515 -10.2904005 0.9152503 -3.9090972 5.1000066 4.5814743 -7.1608977 1.8150635 8.774903 -18.511623 0.9636421 -0.8022515 -5.8363366 -7.3777313 20.71001 -10.344032 -9.267105 13.509009 -12.253513 13.488155 -35.420723 1.7226745 -17.995386 -0.11631579 -8.211132 12.132485 8.898109 6.4432945 -5.880187 -9.941918 2.6406982 1.8275892 29.228626 -4.2389636 -18.243685 -8.714915 -5.866474 -4.239115 4.238201 -6.047662 7.724952 8.448655 -1.2100804 -4.993561 -7.4621468 19.257936 16.27563 1.4474182 -5.305879 5.559468 10.847865 -2.9999652 15.000841 -18.321733 -17.925753 -6.155555 3.2904596 -12.312457 -3.1952207 -8.6498165 11.199302 -0.10364795 10.528107 -8.170099 19.247139 -7.5312967 -10.435849 -4.090688 2.3308048 2.6679327 7.3319354 33.64309 -6.4179077 -9.227179 18.927116 -5.7789273 -8.714401 2.8659265 -8.013734 -0.725057 20.250551 8.499954 1.7657939 -12.382823 16.856478 13.837774 13.42175 0.03415416 19.695263 -3.1209776 10.575588 -13.969187 5.937488 -0.6810931 8.595115 8.665404	1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-[(11Z)-octadecenoyl]-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and (11Z)-octadecenoyl respectively. It has a role as a human metabolite. It derives from an all-cis-8,11,14,17-icosatetraenoic acid and a cis-vaccenic acid.
25244031	0.35385284 8.659351 3.523842 -1.6705055 1.0295992 -13.505716 -2.5023859 3.2771733 4.326369 3.9378233 3.9340184 -5.00258 -4.3152504 7.3135676 4.0091453 -3.8856754 3.0412827 -2.430845 -16.217112 7.73461 -6.307989 -8.675729 -6.814482 -5.8333087 -6.5778394 1.8213212 -0.06502038 6.018538 -0.86892366 -4.5860186 -0.5629643 -1.2987149 3.0682936 4.497821 9.280697 2.5348935 0.2441878 6.7421064 -0.14895757 -0.26786697 -8.313671 2.3589363 -0.19535455 -2.769203 -3.384139 0.39267904 4.202631 0.5413375 -1.7747303 8.069162 8.788905 -2.2910006 6.4179263 1.9618007 7.2337055 -1.4105303 -2.7326858 0.1856513 -6.132674 -1.6842488 1.7603909 -3.9913049 0.18392977 3.8846626 -1.1430306 1.4238333 0.79436624 0.99759716 -0.25687343 -3.0362859 0.0942359 4.293924 -5.3864946 2.8371658 -0.0052566314 -2.262136 -9.922265 8.244704 1.3320904 2.9814749 -2.0849001 -6.1840663 -1.7728901 -1.2030547 0.10795215 -1.1378684 7.284836 1.1915429 7.201596 -2.2581098 -1.4366808 -2.704722 0.802737 -0.04909931 -1.166734 -0.7328846 6.475202 1.5946866 -1.2101587 -1.5030445 4.3715563 -0.29170626 -8.841069 -1.8750327 3.1192436 1.3459512 1.2951083 -2.3185685 4.342736 3.0033267 -4.994118 -0.27380544 0.019004434 -2.236478 11.279963 -4.507984 -0.6159363 0.31980687 5.971013 5.075459 7.42812 0.7589733 -11.438205 -1.3346138 5.4899464 -12.63181 9.238023 6.9348536 -4.282013 5.4865155 2.7899501 2.3375206 -8.7984705 7.3586073 13.968082 4.8102465 5.0929856 -3.9480386 8.562204 8.375199 -3.8223162 0.39108467 0.8627269 4.299412 15.337453 -7.417849 -2.8930364 9.504392 -8.224156 3.0861359 9.874861 -0.23873079 -11.6983795 0.11540719 -1.2230722 4.9615784 10.489518 5.836835 9.702048 -5.2528515 -8.71784 1.577605 -6.8058124 -2.4481869 5.5114336 -3.334073 16.93784 4.3089576 -7.183018 -0.7345772 4.88864 5.8246756 7.226095 -3.1791081 0.0284165 -1.6088681 8.89541 5.6846676 -0.6052002 -0.8329505 -2.1827683 1.3548871 -7.5291185 -1.8150269 2.261988 -2.3650374 0.34160605 -2.9461021 0.51540923 -0.65655816 5.276255 3.853588 1.0256093 2.3588715 -3.9111044 2.6995647 2.430778 -0.55800813 -2.212913 0.004731953 -1.7813022 -5.641914 5.249297 8.5181 3.8917706 0.86537105 -1.3906577 0.17651719 4.4550967 7.2135696 0.4033795 1.3856 -3.805947 -1.264437 -1.6044003 2.7866893 -1.9483548 2.9773817 5.5692 -3.9788556 -1.1147264 -5.030952 -3.1697183 4.025928 -4.8231235 -6.5385957 -0.9900468 -0.110488884 2.4873323 -1.0499865 0.28918055 5.7849917 1.930671 0.4044318 -2.2701344 -1.0911984 5.7698927 -1.6744779 -4.4253917 -2.7075539 -0.888864 -3.4377632 -1.761885 -1.8832309 6.484526 0.14613527 1.1103116 -2.515791 -1.0289333 0.7315745 1.9361627 3.7463548 -0.37338454 0.99005663 1.4605314 4.0044146 0.603732 -10.128339 -3.1705904 -1.3306319 -4.1152463 -3.2628725 -0.1119526 0.86652654 -0.14917088 -3.5346029 1.4494138 1.649996 3.3834705 0.64424276 1.5489938 1.6320066 3.0021064 1.5102438 12.366946 6.3181806 1.8716426 -4.242308 3.1558669 2.7892725 0.16593757 -6.9720144 -4.512448 1.6547155 6.145806 -6.5305085 0.720176 -3.6487393 6.9188886 1.2387326 3.4577088 -0.49183396 10.162843 -2.0237553 3.9654536 -6.5751357 -2.0553265 -0.08122449 4.7627883 5.5526476	Salicin-6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of both phosphate OH groups of salicin-6-phosphate; major species at pH 7.3. It derives from a beta-D-glucose 6-phosphate(2-). It is a conjugate base of a salicin 6-phosphate.
122164881	6.0249043 8.467506 2.8542593 -8.243145 -2.9557421 -7.812699 -5.5807767 4.8149633 -8.479471 7.525725 10.69039 -7.119325 4.6404896 1.2407107 1.1339133 -6.678712 4.865113 4.294146 -12.609821 4.429284 -4.4125257 -6.686851 -3.2186115 -11.362984 -6.436923 5.667758 7.208768 12.566437 -6.021391 -7.840607 -2.1314228 -5.1367297 -2.9065578 5.7275577 13.381779 7.3225045 -0.2158884 7.9158516 -0.26808348 6.5063844 0.28821987 -6.377955 0.39643493 0.07026915 -7.695839 5.077778 -1.2810006 1.2234211 -3.8081293 1.927618 7.846837 4.9573474 4.6149044 5.5151935 1.3665689 -4.2416835 -1.751819 0.7418597 2.0988808 -4.404006 0.54430693 -6.751095 -0.83968496 8.489513 1.9757614 1.1934657 2.9941487 -0.008991651 5.1162405 -8.231681 6.488237 0.6010504 -6.7028604 1.0809916 -3.979266 0.7576326 -6.2494864 6.9985003 2.7915156 4.625183 -5.451833 -1.5789375 0.77534586 8.33226 2.2530344 -1.9451064 -3.6431103 0.67301774 9.389122 -4.3298707 2.4634585 3.8229692 6.491773 -0.46787706 -2.2151356 0.74065423 -0.92671126 -0.75005525 -1.9073244 3.3860738 5.2614474 0.7700562 -6.5293517 -3.516502 -5.976782 5.2121234 -2.2438958 1.2540005 4.596618 5.6907115 -5.1513867 0.29099804 -11.116396 -4.6913776 0.48230222 -0.803157 -5.766588 6.647159 5.0216227 10.684174 12.411049 -0.5282308 1.4286214 0.8404417 6.1157484 -15.261035 9.058441 10.994623 -4.155679 6.310137 9.380432 -5.631748 -5.259897 3.2039497 7.4083366 -4.8456645 2.3657508 -0.5629705 14.216741 2.9857666 -2.5260713 1.4863702 3.2065592 6.6977577 9.119254 -15.312479 -4.6829185 8.368316 -5.5437756 -1.2033743 -0.8233372 -1.7356343 -8.644695 2.417845 0.37516326 -0.64623666 1.246203 8.520471 13.388927 -1.58638 -11.927769 7.170597 0.20380324 -6.0544357 8.227418 -0.94135684 4.5176835 10.195171 -3.9465852 5.05455 -1.0342925 9.94194 -0.8115616 2.7703254 -3.038191 2.0471146 12.127967 4.6378994 -6.054843 -7.531471 4.1797004 0.2889177 -8.95533 -0.26206672 4.997459 3.1057835 -5.51125 -0.6089855 2.2104268 6.6085334 4.908738 12.198079 1.1619503 -2.47084 2.2223988 6.670839 7.4758205 3.0037916 5.7067766 1.5256548 -1.2250503 1.2145411 2.5467663 1.7395866 1.9812995 -5.802945 1.974945 -4.285979 4.973173 -1.5309194 -1.3106862 2.6932719 6.374458 -7.7810636 4.5689235 -4.5210743 -2.2379928 -6.2334847 6.5144267 -2.965598 -1.8487631 8.920063 -5.8778787 4.6330757 -14.109937 3.774861 -5.9275794 1.3365209 -3.8682716 5.637853 2.711425 2.749025 -1.0323735 -3.8966494 2.6145184 -3.3573184 6.2420955 -4.752817 -5.819479 -6.810632 -2.8941886 -2.4546154 0.66799474 -5.2959895 2.3468235 5.3225117 -3.2129886 0.4269814 -4.6330285 8.005836 8.346467 2.1949766 -0.028018922 2.6195765 1.5524409 -5.62786 9.832554 -3.1725163 -7.5400095 -5.814848 4.218132 -7.6801414 -2.5495586 -3.6740487 1.7388912 4.1382685 8.922637 -2.259209 7.8218575 -3.3989537 -4.7670794 -1.6264135 2.4895961 3.4153428 0.841983 10.876779 -0.0005989345 1.3442972 4.2702055 -4.3748856 -8.695075 6.0048842 -4.250003 0.3712148 7.3843093 4.252691 0.9572418 -1.1471492 7.483658 6.8417745 7.1095333 2.9666333 3.210828 -0.8433571 1.1387395 -2.8762333 1.7251639 2.280045 5.280544 3.6972299	12-oxo-20-hydroxyleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 12-oxo-20-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-oxo-20-hydroxyleukotriene B4.
126647	-6.1023216 5.613819 -4.501268 -1.3134066 -2.6807868 -12.890336 -8.305503 1.9178426 1.7537699 5.9225 11.105677 -11.608971 -1.855476 21.971111 12.23402 -1.7086912 12.186277 -4.023529 -25.929989 10.604435 -6.287897 -10.465962 -2.1836698 -7.649575 -3.2493103 -0.23587433 -1.7713994 15.720916 -0.86758286 -7.766248 2.9837089 -2.49074 4.271725 10.078536 11.226461 3.640547 -2.3890376 9.285423 1.9180208 -3.4012096 -3.0942295 4.8209 -1.5928365 -11.131949 4.4775963 -7.1982713 8.666612 -6.2273016 4.6600585 13.097435 10.36429 -7.022241 9.285003 6.3871675 4.879771 3.1783805 -9.024091 -2.6155026 -7.109206 -3.0065951 -4.2755303 -1.5726717 -4.2180576 10.48677 -4.746518 -0.8517048 3.7659976 3.422472 2.3071697 -0.3800965 2.4530241 -0.12141581 -7.152731 3.4207804 -3.4274337 -6.3406696 -16.049038 17.995037 13.303568 13.762505 -4.865571 -6.6684537 -0.8210622 3.3204417 4.173321 -2.0674438 -0.24770823 -5.25027 14.860777 -6.2323513 -4.65056 -4.3282356 0.10023733 0.825382 0.88040346 0.32050264 5.0096917 1.2687854 -0.6478369 -2.9440253 2.4632685 -12.739613 -12.185623 -1.3209141 6.889879 5.9816175 1.0356796 -11.630961 3.664761 0.415515 -9.774623 0.06089203 -6.8594217 -3.7869778 14.156446 -7.764854 0.40858313 2.5450974 7.0111446 10.987651 9.194406 1.6534302 -6.825748 -2.8068438 12.27819 -19.256186 13.550977 8.7561245 -10.771395 6.85495 5.472787 1.2197329 -18.136084 8.362671 19.927027 8.383729 -0.24398227 -6.0603228 9.37784 16.155037 -8.119595 -4.181197 -3.943511 6.7707944 16.267756 -9.803409 -2.0158179 5.0066433 -13.761298 0.84760994 9.621451 -2.597685 -23.696112 7.06882 -2.3550887 2.5517461 11.375968 3.876421 8.392382 -13.711859 -11.651301 3.723449 -5.3773456 -5.0687 11.925566 -4.0543733 19.048006 13.295215 -8.908273 -3.5913496 3.4520571 9.225555 7.923872 -0.15646079 1.8676604 -3.9382207 8.365443 7.0576415 -6.7245564 2.527242 3.3559945 -1.1242169 -12.732667 -4.603553 5.1619844 -7.879119 -11.100149 3.6337535 1.4511293 1.4925511 9.043259 0.119927004 2.6759229 2.9604297 -3.2323754 0.05790183 7.016976 -4.31541 -0.1900858 1.5033785 4.740654 -8.411725 5.1620455 7.2403445 0.5624677 -0.11579886 -1.4223156 -2.0664377 6.2943296 4.753962 -3.426513 6.9781046 -0.06545483 -4.521303 4.9656405 5.093557 0.6958272 6.8922367 -1.0313855 -3.6356049 1.5507112 -10.143139 -7.0953794 1.1479293 -8.88621 -5.561391 5.7717347 -2.168841 2.6659164 -5.057314 7.582968 12.666056 3.9909215 -3.089077 -3.9042063 1.7958045 0.22413826 -0.7928463 -5.104926 -5.9601426 -0.16713564 -5.970429 -4.122363 -1.5383214 2.1458848 0.23308384 5.371769 -1.0607705 -5.1095 -0.8423258 4.420238 6.0229154 4.16094 4.3170004 -1.5921936 1.2245759 4.5791965 -12.189236 1.0068101 -6.639846 -2.061501 -6.404404 -7.949967 3.4198413 -10.644045 2.3524616 -0.5829387 1.4672563 4.819755 8.186342 2.8631551 -8.499205 1.0789969 14.056027 15.173446 -2.876618 5.351027 7.924979 6.937197 -3.3223536 -18.054304 -9.793249 -8.831307 11.105758 7.91589 -10.172699 3.683351 -3.7271452 13.031379 3.833596 1.4946581 -0.67143327 17.043653 -3.856999 3.1267169 -10.595298 1.2087164 -2.2121017 5.0188913 7.722839	Ravidomycin is a C-glycosylated naphthoisochromene derivative obtained from Streptomyces ravidus; exhibits antibiotic and anticancer properties. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a naphthoisochromene, an aromatic ether, a member of phenols, an olefinic compound, a C-glycosyl compound, a tertiary amine and an acetate ester.
26229	-1.2257369 2.8660414 -1.5825181 -2.1648867 1.1344821 -3.880019 -4.165437 1.4281874 -2.408284 0.062608205 2.6817174 -3.2390106 0.32784888 2.0670762 0.945069 -0.33411026 0.8565516 0.5103098 -6.867553 2.8900836 -3.020871 -1.9326396 0.041747615 -4.4669805 -0.22387202 0.05153629 -0.8656636 4.6824584 -1.9681312 -3.095291 -1.6121254 -0.8313482 2.818212 2.9407253 -0.5621483 4.073624 1.0673751 2.4909613 -0.11600767 0.82340384 -3.041882 1.6641363 1.3959348 -2.6136234 -2.0981717 -1.7704579 3.7453535 -2.8911579 -0.93614835 1.879928 3.3155262 1.3775152 2.8924978 1.9296585 0.09560263 0.4693849 -2.070823 -2.2645628 -2.7835243 -0.35130396 -0.29678613 -0.28526008 -0.2613398 2.1423602 -1.0532733 1.1322086 0.5765056 -0.30009496 -0.007563157 2.0277965 1.6675923 2.7457824 -0.22700647 0.9260356 -1.2228131 -0.9873668 -1.8690584 2.8284347 3.100866 3.906561 1.2013227 -2.8778932 0.114780575 -0.5806967 -0.72916645 -1.4866427 -0.26605323 1.1507818 4.89079 -0.66427624 -1.3213646 -3.455609 0.7047822 1.8528028 1.2603265 1.5355539 -0.63797265 -0.71111715 -3.3790073 0.05992827 -0.4950722 -1.3643975 -3.728117 -2.598205 0.45603114 1.0204713 -1.0321554 -2.4226186 0.2601541 2.531751 -0.9887383 -3.4506483 -3.0074563 -1.5850315 2.2021754 -1.6689384 2.3375027 1.6931708 -1.054303 2.2420332 0.66803247 -1.8374001 -3.090246 -1.1653589 2.904329 -3.1612327 2.8938036 3.3586614 0.07072017 0.47218782 3.1321456 -0.53124356 -3.8721972 2.3725896 3.6674063 2.527808 -0.9993369 -0.92386717 2.7171288 1.2657552 -0.6262063 -0.011510044 -0.083507895 1.2022676 5.3768344 -6.189688 -1.8424383 2.1706107 -2.6893373 1.1835634 4.296511 -2.1822023 -4.3750324 0.18216753 0.41250253 0.7132439 3.7136176 0.74782896 1.3785069 -2.53562 -2.2926664 -0.52532095 -2.8142426 -1.4241242 2.1631906 -2.817387 7.3595357 2.9452791 -2.7173336 -0.7989583 0.1483278 -0.37597972 4.022836 -1.1191962 2.0615695 -2.4612706 3.3208556 -0.5986569 -3.4615648 -0.5546055 3.8243713 0.267502 -3.6628537 -0.61824846 3.102091 1.4234332 -3.8959184 1.342922 -1.3791678 0.50787044 5.349929 -0.053180948 0.25958312 -1.6067495 -2.653448 -1.0108743 2.243339 -0.16559786 -0.57057834 -1.4533627 -1.0112519 -4.5209146 1.0659783 1.7791413 0.58268934 0.30718583 -0.7066587 -0.17861667 2.935834 1.4491031 -1.7817491 3.4790623 1.7869053 -0.33690763 4.347585 0.43109438 -3.008443 0.09712112 0.6753829 -0.9899654 1.9788638 -3.4326305 -4.6817055 -0.48064438 -4.1413784 0.6899652 2.5886014 -1.120816 0.13654512 -1.0363663 1.6798465 4.275212 0.48190668 -1.5949831 -1.6798784 0.58811295 0.87105 0.29834664 -1.376835 -0.018176854 0.44997054 -1.7951622 -0.83488095 1.3931979 -0.85103905 -2.4742785 2.6121001 0.39808547 -2.646692 0.87755704 1.4891557 2.268683 1.4559183 -1.3198745 -3.1613514 -1.1608918 2.1397045 -1.6521496 -0.06572953 -3.20196 -0.21343571 -1.5352031 -2.0469046 1.4691539 -3.0679138 -0.99988306 -0.8936055 -0.21716152 0.08389427 0.76344645 0.68106866 -0.93077886 1.4092318 3.5321977 6.4229 -1.5890979 0.092801094 1.6884235 -0.96735704 0.0042183995 -4.30756 -4.22694 -1.8621581 2.382129 1.1472607 -0.5407824 2.6870208 -1.0924817 2.8975556 -0.642361 2.2207317 1.0136343 3.807291 -2.3768158 1.8984944 -1.548027 0.4892772 1.3700902 1.9078655 2.7852948	(4-chlorophenoxy)acetic acid is a chlorophenoxyacetic acid that is phenoxyacetic acid carrying a chloro substituent at position 4. It has a role as a phenoxy herbicide. It is a chlorophenoxyacetic acid and a member of monochlorobenzenes. It is a conjugate acid of a (4-chlorophenoxy)acetate.
25201926	0.87663835 2.3859339 2.2782774 -2.9486628 -3.3396254 -5.962783 -0.8356145 1.1945794 -1.194628 1.2361152 4.0749106 -3.1091204 -0.11505711 -1.6264694 -2.125374 -1.5732863 -3.4286952 0.14361866 -2.7657228 1.1376998 -5.59076 -4.449044 -2.9918065 -3.3255978 -1.4975241 2.298582 1.8811686 1.0720239 -0.50969535 -3.1318488 -1.237591 -5.072882 -0.45004216 1.8077445 2.4135103 1.5686938 -0.5683247 1.8450197 -0.045724817 5.740201 -2.7907171 -2.5510693 -0.38302994 0.024495065 -1.5043395 1.9832127 0.54747045 0.63045937 -3.076798 1.7245777 5.54387 0.37246174 1.3099878 2.0696154 2.766417 0.052693747 2.1249616 0.029651806 -1.6331712 0.5731659 0.23857695 -1.1560873 0.6511444 1.1535149 -1.6509119 1.6117435 2.5672364 0.08144426 0.76988405 -0.54545647 1.5384588 2.9984593 -2.5938735 -1.7683175 -3.3842895 -0.7811208 -2.5675642 -1.3257668 -0.9383065 3.0004818 -2.2223635 -3.6717637 -0.86763173 0.9546535 1.1713372 -2.9953873 0.18108478 4.1216893 -0.34535417 2.6957917 -0.5795106 -0.23580913 -1.5830508 1.1744189 -2.5784223 2.7023683 0.73416716 -0.36457324 -2.713774 -0.6495539 2.2461536 -0.51914793 -2.3973525 -2.6637268 -1.1040816 -2.29816 -1.2986166 -0.49941808 -0.5185694 0.76359653 -0.7901385 -3.1156175 -1.4112432 1.1080391 3.4097981 -0.31798688 1.1250255 -0.033346802 2.8323755 0.69907194 2.9262621 -1.2762054 -2.9304233 -1.5749433 0.09560083 -1.9703921 3.6021292 5.037748 -0.064540796 -1.0191818 3.027505 0.5330434 -3.031224 1.0817604 2.2241383 0.66482097 0.7679532 -1.4124533 5.1664352 -1.4294028 -0.37525314 -0.76859707 0.9623212 4.0606217 4.3255568 -3.1672308 1.136409 1.7698967 1.0976677 0.3008141 -0.44213003 1.6173953 -4.150185 -1.7519879 2.174882 0.4904285 3.8580992 0.77700067 1.0613827 0.4376092 -3.404138 1.8091091 0.21542072 -3.345685 0.6480827 -4.53438 3.3587255 0.73368657 -2.8917043 1.923328 -0.74692756 2.783962 0.60738075 -0.64182514 0.27799487 -0.84434897 4.1415343 3.1660428 -0.5043364 -5.4081197 3.1476758 0.26087505 -3.1761847 1.0863988 0.2438599 -1.4874282 -2.3513765 0.93248606 2.244495 2.5204804 3.4539835 5.176938 0.75979817 -0.90748143 -3.2683728 1.3410509 1.3354435 1.2092091 0.011943638 -1.301781 -3.1705196 0.9248201 1.5420725 2.2759724 0.27740926 -0.65198994 2.0425603 0.9343145 2.3227262 2.0800517 0.3589363 -1.3669264 -0.722824 1.0262362 1.7447052 0.7566327 -3.43466 -1.0928128 1.5057662 0.49495864 0.54215264 1.227744 -1.3082596 1.2384915 -4.611347 -1.0689386 -0.46127367 0.08071534 -3.2946668 2.3635588 -0.26923501 3.1906197 -2.2484226 -0.43699363 3.028244 -2.0143118 1.9930831 -1.3592037 -0.011051387 0.58400816 2.3112543 0.26878226 -0.944037 -1.0586421 2.3745177 -2.221227 -1.7318211 2.1928961 -2.556452 1.1050596 3.423213 2.1039605 -0.78632283 3.1555316 -1.0878758 0.087586 2.1686225 -3.2711277 2.1274984 0.42702195 1.8015265 -1.865336 1.0914115 -0.8062573 -0.26428497 1.8208381 1.5718343 0.44213697 4.3929763 -1.8692404 -0.23658714 0.73901725 1.6290299 3.4869723 4.511408 0.27812573 2.4093604 -1.1325535 -2.9702764 -1.491875 -1.0636975 -0.64461005 -2.7064047 -0.26028523 4.0953217 -0.3487525 -0.6094557 0.59057516 1.8171138 0.10984593 6.340643 0.6679038 2.5324023 -4.1404557 -1.3867399 -3.2836962 -2.2876291 0.08946782 4.4527626 0.7639828	(3S)-3-hydroxy-L-aspartate(1-) is conjugate base of (3S)-3-hydroxy-L-aspartic acid. It is a conjugate base of a (3S)-3-hydroxy-L-aspartic acid. It is an enantiomer of a (3R)-3-hydroxy-D-aspartate(1-).
86290210	12.523674 26.772331 10.087011 -20.274649 1.7864244 -20.74575 -13.221288 14.607725 -16.114735 16.482204 30.961563 -19.393526 8.576287 -3.4358077 -0.16805339 -12.679223 6.188189 19.850933 -35.170933 4.369789 -13.871016 -9.468771 -0.36052114 -32.98303 -16.10218 17.478336 2.0868206 32.43475 -19.03483 -20.84295 1.1663754 -16.544443 -10.694278 16.967669 33.97406 20.058193 -7.249833 37.804474 -4.6914353 16.209059 -4.636847 -24.229973 -6.6066422 -14.17245 -30.80735 5.2285666 -1.2169374 9.372288 -6.884446 15.037188 29.484636 13.485916 22.002945 16.867422 16.734716 -22.817263 0.5154594 -1.6435272 -5.116647 -14.296587 -1.0391595 -32.439648 3.882729 39.724903 12.920895 3.597915 6.5789075 -6.3306036 19.691046 -13.2917185 4.6028733 0.035322726 -18.936363 14.298894 -7.315567 7.355026 -12.964802 23.791243 10.488415 9.34224 -17.595974 -3.1137815 2.9684987 22.922573 5.140405 -1.4071374 11.039385 11.766445 39.288876 -23.173313 6.27581 13.07534 22.072857 -6.8447247 -6.210189 -1.0465499 10.179161 -1.6506917 16.842237 16.579971 19.21152 12.492403 -18.03594 -4.8449326 -28.477692 11.492334 3.2100027 -1.027636 12.619215 28.726759 -16.02266 5.7508044 -31.463339 -7.920936 5.1101913 6.567008 -18.19149 13.151872 21.905718 25.312649 41.6038 5.970971 -12.434704 -0.40230945 22.022312 -55.09992 31.052729 42.485435 -3.1522121 30.845615 33.620014 -19.446491 -16.829268 15.598259 29.41147 -9.725649 12.964902 6.8416486 42.621426 9.55036 -15.758678 -0.84910166 1.2574077 14.726603 36.453297 -49.842316 -9.409658 38.4569 -29.129185 1.974098 7.2839475 1.1473901 -30.205004 5.538542 -10.64321 10.990929 14.553576 35.95826 49.18235 -8.8485775 -35.968338 11.260538 -16.377098 -20.739077 27.122421 -0.82035327 19.88894 28.399296 -20.833145 22.342674 14.040946 28.167246 -1.8074918 3.9032967 -7.8285193 -0.86374176 45.38405 15.232027 -25.277138 -30.120878 1.2641171 6.9985027 -15.860211 2.5911105 21.111336 11.74124 -5.23562 0.675966 16.255527 22.303644 6.056188 42.911682 -1.5909798 -4.0692143 1.2776357 7.9990115 13.701712 16.38122 10.803003 6.576948 -18.33706 -0.72828645 12.531116 11.223249 11.846769 -14.906128 2.0072575 -4.9214497 6.0890393 4.613968 -13.834942 -0.63805723 14.87996 -26.96997 -0.11052734 -4.5372753 -9.096139 -9.4798 33.509007 -10.771894 -13.011027 22.903732 -18.180563 16.308617 -55.0458 7.4434686 -20.768475 0.17553255 -16.749062 18.042542 10.39259 11.194065 -11.389725 -19.125517 8.1684 0.46149603 39.433025 -5.8292212 -20.924986 -8.709453 -2.2524867 -4.613508 9.733009 -12.558174 11.652233 11.205978 -0.42232907 -3.545486 -9.313705 31.19459 22.176306 0.51989204 -1.6092216 2.1235933 9.650777 -10.4738455 23.161856 -22.965061 -21.628841 -11.93543 11.455481 -16.873419 -2.4053645 -14.4409275 19.783192 -0.28082025 7.8799667 -13.810362 25.343336 -13.775325 -14.080556 -6.061794 4.9353294 2.2870815 8.091207 44.00077 -8.143477 -15.506561 24.170666 -9.754415 -12.145367 3.410723 -15.072632 -2.1034768 28.705214 15.152192 6.1359696 -14.732341 20.465887 16.533304 23.922987 6.238362 21.113144 -7.2481065 16.570385 -15.993746 6.587547 3.196769 8.626203 15.123405	1,2,2'-trilinoleoyl-1'-monolysocardiolipin(2-) is a 1-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,2,2'-trilinoleoyl-1'-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,2,2'-trilinoleoyl-,1'-monolysocardiolipin.
16666688	0.8009959 -0.7012608 1.1782627 -0.4573149 -2.2612944 -1.2948352 0.72995305 1.8777179 -0.99760133 3.9644604 1.0193036 -1.4832133 1.0989976 0.2971153 -0.018026076 -0.9059767 4.6549654 -0.5010144 -3.686198 0.5352609 -2.4009442 -2.2539992 0.9172493 -4.6889567 -2.0211391 0.22571054 1.1677873 4.5666704 -2.4931173 -2.257854 -1.1255012 -0.21158169 0.9272349 3.685852 1.5520307 2.3920538 1.1649122 3.1575456 -0.4850854 3.7018936 -1.2759094 -0.6560125 0.7939849 -1.3059522 -2.7644558 0.4784455 1.6418742 -0.009148687 -0.2698357 2.0426245 1.4157244 0.93368244 2.5812142 1.4100288 1.2782375 2.13374 0.75854135 -0.43113422 0.023767605 -2.1149814 1.5404066 -4.5283904 1.994328 4.434546 0.5866946 -0.4436303 1.0749344 -0.13055442 1.5287943 -0.025221467 0.13303463 0.90788126 -3.342181 2.0267305 0.10264045 -0.053960845 -0.8995751 1.4504969 1.0199653 -0.35964683 -0.96908504 0.11900124 0.841963 2.438246 1.240372 -1.1309572 1.0374627 1.9803168 2.89463 -0.6388363 -0.023739919 0.9803296 1.1002977 0.9946078 0.060316 1.1100045 0.93277884 0.65508395 1.5009997 1.1101153 1.1762261 1.2111058 -0.31518316 -0.03904871 -1.9325297 1.0847468 -1.3830386 2.4196963 0.92292154 3.740763 -1.9784836 -0.24662887 -3.6417415 -3.0462205 -1.3098528 0.1548913 -0.39976335 1.7658181 1.1010469 2.1457782 1.3150976 0.8581367 -0.95152897 -1.4692388 -0.7153995 -2.847731 2.314162 2.654697 -0.6036701 3.88327 2.6532798 -1.4423445 -2.9622614 1.6413658 2.0731323 0.530137 0.5567488 2.1814039 5.2990746 0.68516403 -3.8129108 0.067964435 0.4635371 2.7306135 3.8114164 -5.8595324 -2.2813993 2.6430433 -2.425306 1.9391632 0.058256492 -2.5224984 -3.788222 2.5766523 -1.05302 1.01664 1.2415769 3.0393558 4.8390975 -0.3828464 -3.1847472 1.3352194 -2.18944 -2.610712 -0.89127016 -0.1686265 4.5652204 3.757046 -2.4070542 0.55324674 2.2280607 4.0538445 0.68398917 1.7602792 0.07593267 -1.1501248 5.061401 3.8988972 -2.8963652 -1.3326777 2.4754534 -1.6854156 -2.291159 1.0432022 2.2082875 0.5583074 -1.6327102 0.83027804 0.30186874 1.3117313 2.1797712 2.7673998 0.9498813 -0.4240481 1.7839386 2.7342477 1.7890425 -0.025470287 0.9340683 0.7219467 -2.1437979 -0.9159466 1.3393579 2.087496 -1.9700006 -0.7694808 0.308602 -0.5817159 0.9453594 0.8395617 0.9311021 1.0555656 0.8253689 -1.3565328 1.7671458 1.0291332 -2.7372441 -0.64866114 3.0592275 0.16807985 -0.30540156 1.0567797 -2.01209 2.3378658 -5.0582037 -1.1783154 -1.7263807 2.436595 0.013359942 0.1823146 1.7962915 1.295311 -0.65645134 -1.0621727 -0.2615999 1.0613071 2.8568745 -0.36031955 -2.134918 -1.5734699 0.029034775 0.83594114 0.44262508 -0.34209314 1.3096801 0.22919935 0.7327753 -0.53671175 -2.6185822 -0.08256401 2.6559567 2.5932457 0.16046032 1.5096651 -1.1077341 -0.98818725 1.8451498 -1.8386482 -1.4321188 -0.15909888 0.52486694 -0.22504796 -1.2514567 -2.0280313 0.7657691 0.06300691 2.0846496 -1.733453 2.5098073 -0.4875675 -0.5345208 -0.7004424 1.9288116 2.0422509 2.3363082 0.52289206 -3.091827 -0.020232536 -0.5091229 -1.0899032 -3.7805078 0.32436275 -2.3785784 -1.2654198 1.9902701 -1.047579 -0.15470824 -1.8216158 2.9857943 2.0824003 4.4890757 0.051434293 4.0560308 -2.04421 -0.5494291 -4.5186625 0.43347803 2.9691644 3.240872 1.6952575	3-hydroxy-3-methylhexanoic acid is a 3-hydroxy monocarboxylic acid that is hexanoic acid substituted by a hydroxy group and a methyl group at position 3. It is a metabolite found in human sweat. It has a role as a human metabolite. It is a 3-hydroxy monocarboxylic acid and a volatile organic compound. It is a conjugate acid of a 3-hydroxy-3-methylhexanoate.
72193730	5.8704696 21.587267 3.8998735 -7.474095 5.843094 -26.516747 -3.2469366 15.769508 5.0561695 13.667042 16.161655 -14.561903 0.28765398 8.675077 6.2062473 -9.060457 9.34666 -0.15629174 -35.20377 15.765866 -19.165916 -18.288807 -19.173626 -18.365013 -17.29207 7.4633284 5.5322633 19.927437 -8.436284 -15.6137495 -0.8970034 -0.22604848 4.3388333 17.668821 21.24445 9.376905 4.37467 20.109106 1.1106532 4.518936 -12.279605 1.0293001 -5.521869 -8.375204 -20.81888 0.8486568 6.875578 0.64183915 -3.2146475 10.449363 21.125305 0.23046166 12.518149 12.548336 18.435513 -5.4458466 1.7152418 -0.058416612 -7.463753 -14.121013 4.711046 -12.821538 11.680247 18.354586 -6.203072 -0.32699648 6.4401073 2.339796 6.9379015 2.3944986 2.4027898 8.73981 -22.318535 9.396301 -1.5106153 2.370816 -19.805164 10.466524 6.6309533 7.6404595 -9.486108 -10.397222 -0.9459519 10.872897 2.5137923 -3.3169765 10.259099 7.0065527 17.358196 -11.734346 -4.6136127 -1.1873026 8.867319 4.672994 -6.449591 -1.4748216 14.4711485 -3.5890644 5.237894 3.2851357 10.931352 8.628547 -13.315725 -2.902304 -1.6528288 -1.4152716 0.9256642 -0.48756173 7.909927 22.425522 -18.141544 -3.9425225 -14.1553 -4.0814753 13.431391 -3.3801 -3.9768865 4.0272503 13.468979 15.608346 18.550385 -1.2840325 -24.315758 -0.78259754 12.286991 -24.113981 30.085644 17.009674 -5.7331643 21.713001 13.983297 -0.1687179 -19.109224 19.797817 28.503244 -0.3614292 8.167417 0.16789919 30.48986 17.712814 -1.59445 -5.021502 5.22329 17.890982 28.934359 -26.493515 -8.764995 27.849567 -25.399073 3.8390427 16.051071 -0.4411665 -25.53378 4.713409 -7.6042805 6.1746483 20.547552 22.259377 26.946964 -13.238374 -17.335829 2.2088037 -22.138622 -10.516388 9.820844 -11.930223 32.076954 13.88104 -16.695328 -1.598442 6.870161 12.892439 12.87249 -5.664405 0.9927267 -6.1525626 27.079536 10.114966 -3.5233438 -4.6200695 2.4172487 -3.858264 -8.725045 -1.1634189 17.062155 2.8131444 -3.3276534 -4.7260356 2.6426325 -0.6261786 17.253815 13.220639 4.532745 -5.7432976 -4.5610485 9.199498 5.3514023 -3.040937 -1.2263137 -2.0311296 -9.197206 -9.720436 12.923118 16.89193 2.1426888 1.761571 3.2603931 -4.0765014 12.921632 12.821125 4.105162 6.017307 1.5427017 1.4528077 3.620741 10.893035 -7.0159693 6.867066 14.378736 -1.64941 -4.1320486 -6.046877 -10.2668085 10.261955 -18.921743 -8.837474 -6.9495306 3.149874 0.8115799 -0.7523129 0.1715095 13.005416 -8.087286 -6.1774564 -1.2686121 1.83202 19.19213 -4.5616455 -5.5380874 -6.3417053 5.4119387 -0.061099563 -2.1220422 -5.3287582 11.917443 -2.4344175 0.89246166 -9.017343 -5.0073056 0.46261105 16.3725 7.9578247 4.277376 1.5072538 -2.492399 7.2664747 7.199772 -21.798721 -6.250193 -4.1023455 -2.923933 -11.348377 -5.399655 -2.7356415 5.721184 -3.2555788 10.9539175 2.1445758 9.810638 -8.041791 -1.4605309 5.932834 14.084064 -1.0233555 21.344072 8.496568 -4.3391967 -12.932334 -0.16079944 1.3353384 -0.60172075 -4.455473 -7.525689 0.28585005 12.919449 -9.452484 0.08856753 -6.84741 10.826139 -3.985625 15.74875 -5.188891 15.670531 -6.064058 2.5252068 -17.734247 -1.5460068 8.259074 8.42757 8.157708	Trans-2-octenedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-oct-2-enedioic acid. It is a conjugate acid of a trans-2-octenedioyl-CoA(5-).
71728372	8.556528 15.424434 5.743491 -12.9855385 -0.39515573 -11.886608 -10.011993 8.538603 -13.079934 11.94334 20.981583 -12.384413 6.598763 -1.757539 -0.046764545 -8.82065 5.1366467 13.416551 -21.253492 1.7013543 -6.8572397 -4.6060266 0.3363239 -20.600977 -9.908001 11.370584 1.5504296 20.80176 -12.084196 -12.483936 0.07646274 -10.916692 -6.140083 9.717359 22.311079 13.144544 -3.8705919 23.15384 -2.251995 11.534174 -1.5600419 -17.156815 -3.921471 -7.426739 -19.056656 4.494391 -0.7967129 5.105438 -5.3719006 8.660248 18.865955 8.824062 14.687768 11.629187 9.280158 -14.134986 -0.4727003 -1.6592473 -2.0825996 -8.24612 -0.40519807 -20.297373 -0.17537674 25.15913 9.345409 3.2437093 2.979622 -2.9608655 12.204417 -11.7869835 4.028359 -1.9180994 -11.461162 7.7796917 -4.1467743 4.760766 -7.7596555 15.349963 7.2092786 4.9014025 -10.416058 -1.694192 2.3248441 16.1552 3.4325197 -0.6223286 4.6184406 5.382118 23.900126 -15.497703 4.554572 8.751385 15.159139 -5.056392 -4.0943317 -1.611688 5.5993776 -0.37997043 10.021569 10.438495 11.118105 6.700444 -11.095364 -2.6575985 -19.399866 8.975566 1.8256104 -1.0133575 9.516736 17.74022 -10.412448 4.5385466 -20.042063 -5.8244243 1.6797744 4.7034683 -11.412264 9.371028 14.18295 16.946968 27.886354 2.5798972 -4.5548024 0.100342855 14.784314 -36.07024 18.745975 26.877748 -2.7141676 19.995792 21.781643 -14.109535 -9.664741 8.542841 17.670736 -6.198099 9.429212 3.1861887 25.508926 6.421733 -8.969112 0.5889959 1.8040775 9.216547 20.877893 -31.894297 -6.902689 22.962536 -17.443056 0.43262315 2.9487994 -0.41898957 -18.95258 2.9847164 -6.5647388 6.477758 7.015857 20.951992 30.795183 -5.2808685 -22.797655 9.284022 -8.499652 -13.133991 17.331701 0.084612295 9.427185 19.551083 -12.323483 13.7694435 7.6238427 17.202541 -1.7987067 4.344768 -3.5047734 0.6109084 27.015491 8.301325 -15.733503 -17.636497 1.0738926 5.130444 -9.496106 0.76552594 13.424509 6.607358 -4.8409157 -0.47401708 10.221694 14.952283 3.0508313 26.738077 -0.28421077 -2.416494 1.116962 5.7236204 9.772438 10.820197 8.191545 4.7860775 -10.37381 0.38303387 7.5293746 5.323433 6.77521 -10.200325 1.972203 -3.3431244 4.876068 1.3459601 -10.022901 1.1539003 11.639061 -18.769346 2.5979698 -5.193965 -3.795566 -8.414026 19.221386 -6.4746966 -8.646364 15.94657 -12.965894 9.862837 -34.881863 6.352644 -13.001054 -1.4427708 -11.482019 10.988938 6.9184027 6.170757 -6.2039976 -11.612374 4.9040494 0.9662638 24.76105 -5.095228 -12.822481 -6.4919543 -2.4579933 -2.9926064 5.5158343 -6.6017346 4.704669 8.076558 -0.2597445 -0.6716105 -6.397586 21.200571 15.056665 -0.35370556 -1.939025 1.6323441 6.8336186 -7.8111577 16.035234 -12.370513 -14.622388 -9.410056 7.900776 -10.145195 -3.3118706 -9.146675 10.626787 0.9269435 5.669472 -9.646751 16.210817 -7.2346687 -9.929129 -4.499673 3.654761 3.3424644 1.6159111 26.868721 -4.264663 -6.547269 15.710175 -7.5237904 -9.844393 4.188874 -9.64965 -0.65366733 16.783651 12.050687 4.445513 -10.292332 12.736525 12.902049 14.762453 5.132266 11.98754 -2.8429718 10.327889 -7.599823 6.2696905 2.2567027 4.7154746 8.210384	1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate It is a conjugate base of a 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate.
5309	-0.14862074 7.1468234 -6.892773 0.34431988 -1.5393486 -3.4599602 -5.8111453 2.6949773 -3.4343395 1.7014432 5.761998 -7.645511 2.4190762 12.396801 4.5398564 -1.3613888 4.580718 3.2277596 -8.869054 5.1341286 -6.3799453 -1.7174174 -0.8253975 -5.8139386 -1.0991434 0.16395706 -1.3106967 8.213692 -3.389391 -5.9238577 -0.834496 -0.02843374 1.9213426 7.913191 4.6079507 4.78435 0.018491209 4.1149144 -1.079398 -1.5282062 -0.7473235 0.12596992 4.1688476 -5.3332825 -1.0574536 -1.1528031 7.196584 -4.93609 -0.9120072 1.71041 5.622911 -1.6705981 3.8992474 4.320574 -2.7357092 1.2384286 -3.1008773 -3.3516555 -3.8087363 -0.59686774 -2.4207191 1.3276258 -2.6551313 3.653597 -3.5440924 2.1247745 -0.33201987 3.9726825 -0.72961897 -1.3757483 3.0074267 1.4496355 -1.4388717 -3.294054 -0.17354651 -4.4587674 -5.438726 10.706578 13.174744 10.97922 2.3720405 -5.094669 1.3959068 6.20684 1.1677188 -1.7797115 0.060901612 -1.5495362 10.61102 -5.9698224 -1.4467006 -3.7473295 -3.1726127 0.89305663 -1.9802494 5.328781 0.3288667 -2.9136968 -4.207554 1.0104061 -3.7279992 -9.063862 -8.125861 -0.45838243 4.978245 1.1802907 -0.8620799 -6.1724644 -0.8554582 3.8264785 -7.462809 -2.4131715 -3.6607726 -4.226138 6.5748525 -1.6617824 2.3959339 0.3082788 0.7836817 10.251344 5.1639028 -0.78020024 -7.3342185 -4.4041047 10.735514 -9.336746 10.837887 3.2358575 1.4353534 7.0030475 7.6081924 -2.661207 -11.319985 2.3076162 10.228449 3.3091114 2.9484258 -4.0746903 3.0664053 8.3380575 -4.439694 -1.8676926 0.012363128 4.603963 6.3701363 -1.5173258 -4.1552167 4.6356864 -3.7989259 0.8341949 4.9755526 -4.850894 -13.60329 0.78961635 -1.439003 -5.0983477 4.590833 -0.87300146 0.97402096 -6.958487 0.12544437 1.6374438 -10.567456 -0.53993404 3.034892 -5.1578913 7.387787 5.6500335 -2.0193646 -2.7559836 -2.081078 -0.17932361 6.0120673 -1.5472834 2.5387287 -2.1382554 1.8201306 3.1131606 -2.7065327 5.00964 5.2248235 0.36166358 -5.6465616 -2.8076763 5.1971836 -4.114609 -7.2379355 6.297332 -1.1935672 -0.48892552 9.730044 3.4616513 4.053529 -1.4289926 -4.756595 -2.2051287 5.7110186 -2.9705548 -1.5371459 0.45289364 3.9973607 -9.857178 4.748493 2.9428241 2.7448964 5.13577 1.1013756 -4.508544 4.101531 4.171117 -0.6109667 8.397355 4.211847 1.6384617 9.365274 0.22192886 1.5736432 0.43796468 -3.8504918 -1.1015987 2.5054264 -9.527067 -6.8353367 -3.759889 -6.4451957 -4.0489106 5.9932046 -4.973151 2.184253 -4.4952345 1.6801368 8.302691 4.846214 -2.656797 -0.62075466 1.2905236 -0.34035718 1.060286 1.4379027 -2.678578 0.5375613 -9.201496 -6.2530246 0.759972 -5.582533 -2.148166 7.3611393 1.7655282 -3.7281954 1.6440318 5.2188387 5.663222 5.4042244 1.5022798 -5.005994 0.47083676 6.2023907 -5.2856064 1.085065 -8.05018 -0.32720193 -2.7812111 -6.6717763 3.195981 -11.045086 -1.1186111 0.7032773 0.33187777 3.1382096 7.350431 1.333091 -2.0745125 -0.046101898 12.313457 8.03642 -7.261533 2.3096302 4.3690114 -0.08752464 -7.794816 -13.506127 -7.828813 -6.279923 8.07425 5.790512 -6.664866 2.049758 -1.5258613 8.040501 1.509274 1.0414027 -0.9428872 8.171312 -1.7366983 1.5336283 -5.1610265 3.346699 0.4014415 1.4575802 3.5557425	SU6656 is a member of the class of oxindoles that is 3-methyleneoxindole in which the hydrogeh at position 5 has been replaced by a dimethylaminosulfonyl group and in which one of the hydrogens of the methylene group has been replaced by a 4,5,6,7-tetrahydro-indol-2-yl group. It is a specific inhibitor of Src family kinase. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an Aurora kinase inhibitor and an antineoplastic agent. It is a member of oxindoles and a sulfonamide.
6439892	0.7460293 3.4330368 -0.7148894 -4.896806 -0.5805769 -5.4049196 -1.7698838 3.1417475 -3.7324865 1.9384682 5.661584 -5.275323 2.7699618 -3.4447112 -1.117744 -3.6916566 0.25893176 -0.9262942 -7.6008797 3.6319788 -2.9148695 -4.5070877 -1.5258547 -5.323428 -2.3232615 1.7508473 3.7321486 3.4519935 -3.3413587 -5.1521482 -0.6223177 -1.8421474 0.74101704 4.5864534 3.6732678 3.243232 -0.124527045 3.4139957 2.0327425 5.043346 -2.2198405 0.54767984 -2.0259588 -1.7637012 -4.35302 1.081473 -1.0052611 0.23363577 -3.1325836 2.787503 3.851176 1.8434784 -0.90772307 2.0188906 1.5705453 0.4052775 0.67690665 1.0888642 -0.03300564 -2.517503 -0.23341662 -0.8988467 3.350206 2.8537297 -3.5441916 3.253703 3.1131175 2.2175517 0.71142673 0.3165134 3.477993 3.5532312 -5.795728 0.062404696 -3.371394 -1.1109997 -4.066731 0.93644905 1.8736249 6.0260386 -5.068396 -3.3888774 -2.2628999 4.3519135 3.4645746 -3.0589082 -3.172702 1.6916462 2.9807625 -0.24454783 -1.6131188 0.47170082 -0.40657273 4.325256 -1.1810818 0.12391539 0.8461246 -2.608497 -2.972354 1.0143944 4.026375 -0.033248324 -2.6598246 -1.9262848 -0.51043063 -0.9806919 -0.65626615 -1.4410089 -0.6442122 1.6762123 -1.7622362 -2.0280268 -4.756322 -0.69367564 2.4572613 -1.051155 1.283468 3.8194418 0.5461529 4.001316 1.394244 -1.6792951 -1.4696035 -1.3999993 0.8960659 -3.8296444 5.2457314 4.774306 -1.8767781 1.0513451 4.427424 -1.4361539 -3.967008 3.781419 3.4403195 -1.2601148 -1.3661121 -0.53840315 7.877262 1.4949005 1.0105705 -0.92213637 0.68469 2.872896 5.0632515 -7.405156 -3.310528 4.8331914 -2.4652934 0.08887277 0.9820225 0.060244486 -2.3627398 1.1069827 0.5012271 0.68382627 3.6796277 2.756308 3.1361961 -2.7127383 -4.92204 0.4240606 0.0011893883 -3.1349707 2.5910661 -3.7150002 6.0481935 4.16704 -2.5835114 -1.1839356 -2.3082783 3.5886424 2.0782557 0.39360273 0.15119685 -0.7406857 6.2144275 2.9881768 -4.0125995 -5.162341 3.2346914 -3.0058005 -5.0592566 0.7384635 3.0087175 1.8654794 -2.9372542 -0.881614 0.88689506 1.6695353 4.5851517 3.9028804 2.654645 -2.1477246 -1.3463541 2.8588405 4.1409416 0.8730906 2.354121 -0.8529693 -3.716299 -1.596241 0.96243495 2.1462843 -1.2409582 -2.3898258 2.2540002 0.4759993 3.1311245 1.3401873 0.41511124 1.9597895 1.5069973 -1.1864426 3.33203 0.6560939 -2.7612877 -1.3883435 2.2977579 1.1230379 0.2176755 3.6162443 -4.297442 2.961151 -5.258564 2.7182868 -2.1969283 0.61889124 -3.5729077 3.1447701 -0.8026351 3.5414088 -3.9845433 -2.5958445 0.22897252 0.7108983 2.6652546 -2.1344657 -1.2181118 -1.9094445 1.2660613 1.3551068 -0.12695646 -0.81818193 0.45213157 -1.8645184 -1.5880477 -0.38517833 -1.699226 2.125584 4.1682353 1.7931437 -1.3664297 2.36392 -2.2075715 0.69692683 4.2842507 -3.239569 1.5364351 -1.4885223 0.56296676 -4.4222918 -0.92974573 -1.4169767 0.51001143 1.8465708 4.776197 2.8662372 3.086327 -2.3921425 -2.6055157 -0.1618832 2.3200948 2.71774 0.99958533 -0.26925737 -0.74099916 0.58596295 -0.25288212 -0.46364784 -4.440713 0.4011612 0.4913479 0.026293755 2.555985 -0.4212544 1.0352286 0.96767575 2.0925183 -0.75287354 4.841308 -2.232907 1.0544863 -1.1854007 -0.8363881 -3.5778692 1.4630439 0.98748964 2.5511966 3.0085669	N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid is an L-alanine derivative obtained by formal condensation of the carboxy group of fumaric acid monoamide with the side-chain amino group of 3-amino-L-alanine. It has a role as a bacterial metabolite. It is an enamide, a L-alanine derivative, a primary carboxamide and a secondary carboxamide. It derives from a 3-amino-L-alanine and a fumaric acid. It is a tautomer of a N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid zwitterion.
21918177	0.29305968 1.5528488 -0.1720191 -2.331437 -2.3572242 -4.141122 -0.43844712 0.97328824 -0.8150107 0.81032956 1.263685 -3.5628395 -0.060367398 0.40156633 -1.2633336 -1.1761621 -1.3425083 -1.4172318 -3.491982 0.9742812 -4.18273 -3.2755046 -1.5908778 -2.8366103 -1.9447547 0.1130119 1.6092035 2.7309794 -1.0870297 -2.2448006 0.1684261 -3.2185142 -1.5810534 1.687649 2.6994138 1.31546 -0.43948802 1.0688622 -1.7093745 3.3501477 -0.77746916 -1.4264624 -0.29686373 -0.82041013 -2.8628635 -0.047768906 0.35840377 0.5506692 -0.4336247 2.3863797 3.277043 0.6585235 1.2453425 1.9715184 1.3087794 0.08226145 1.8945729 -0.010179922 -1.1806626 -1.2792075 -0.46831802 -2.6987767 1.9192711 2.6465828 -0.91124 1.0385325 2.892782 0.9735904 0.08929574 -0.90679324 0.6053044 2.9174657 -3.3563259 -0.9887663 -2.1056938 -0.8694961 -1.9500437 0.38303855 0.85368204 2.386908 -1.726461 -0.40946293 -1.041863 1.1462152 1.2889248 -2.3281639 0.13262609 1.6536274 2.8109317 -0.027249277 -1.0581645 -0.24169463 -0.80714047 0.13714369 -0.99419236 2.6938415 -0.018313192 0.84457815 -2.1132221 0.8999185 1.5417659 -0.45779547 -1.554166 -1.6376506 -0.44456097 -0.8308946 -1.9954364 0.70942694 -0.7209422 1.063764 -1.3553858 -2.4363823 -2.2485025 0.3286427 0.8009845 -0.341018 0.76209646 1.2238923 1.2947235 2.2145703 1.9075637 0.5617188 -1.5822436 0.2586864 -0.23080824 -2.6450841 3.164505 4.1795754 -0.13575754 -0.3634999 4.308676 -0.5164484 -3.1015322 1.3792032 1.7236464 -0.1633989 -0.2534287 0.08113532 4.589572 -0.1580565 -1.661692 -0.6027253 -1.2607267 2.497193 2.982095 -4.4193425 -0.20759468 1.0688415 -0.8019675 -0.16768028 -0.9488354 -0.641214 -4.1354804 1.2506683 1.0816388 -1.1833061 1.5587099 1.6881496 1.8735087 -0.49396533 -2.3759336 1.2893155 -0.42014152 -3.2229466 0.41018897 -1.6606328 2.9658418 0.9549679 -1.6480572 0.34530407 -0.93970853 3.9526558 0.19720581 0.6174668 -0.96073186 -1.700997 2.8938937 3.5746055 -2.8347497 -5.346509 2.196581 0.08992215 -2.1824465 1.2752783 1.5793744 -0.017153114 -1.9482243 1.6813145 1.3391557 3.5527885 2.336208 3.9110925 0.26053065 -1.5844891 -0.43372822 -0.24127445 1.3064917 1.63452 0.23871824 -0.45845315 -0.9747148 0.47072157 0.8639069 2.2424235 -0.2838786 -0.59186983 1.3066647 0.1898117 1.9485104 1.146852 0.94756365 -1.8194988 -0.9833397 -0.0066493154 0.061016217 0.78556156 -2.1668746 -0.9660782 0.84458935 -0.11349602 -0.58579946 0.41784674 -1.2256551 1.201242 -4.324209 -0.26396862 -0.5891898 1.4009639 -2.4302087 2.0957227 0.8405647 2.1791985 -1.4722679 -1.1496457 2.757066 -1.1423607 1.6375916 -0.7247863 -1.1363529 -0.7086165 -0.4889144 1.5917995 0.85104007 -0.76349247 2.6526043 -0.18543722 -0.8853888 0.5121196 -1.8226775 0.086731635 2.1846788 1.3475287 -0.83561486 1.9646479 -1.1796806 -0.95269114 1.5127031 -0.8805882 0.23635283 0.99719805 1.3578821 -1.2165908 -0.39098266 -0.13507833 0.27317417 1.9227784 0.9322181 0.2191837 2.315635 -1.189118 0.71619964 -1.2811226 -0.35029852 1.8161619 3.0018322 0.5205071 1.572659 0.31846434 -0.70623404 -1.1513152 -2.5386357 0.6055646 -1.5695555 1.1249127 3.6143403 -0.009523168 -0.7569986 0.21633981 1.8308903 0.68979615 4.088781 1.038707 2.6648476 -3.651547 -1.6695348 -3.417418 -1.2628739 0.10548909 1.6053096 0.72570467	2-hydroxy-4-methylvalerate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-4-methylvaleric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite. It is a 2-hydroxy fatty acid anion and a methyl-branched fatty acid anion. It derives from a valeric acid. It is a conjugate base of a 2-hydroxy-4-methylvaleric acid.
28693	0.68168426 7.4453683 -2.136772 -3.786156 1.1450539 -8.316447 -10.720625 4.6304364 -2.6444733 4.3575473 5.823933 -6.109371 -0.380919 9.76734 2.6138608 -2.3395228 7.294883 1.7326404 -8.444213 7.7115865 -6.227211 0.12538207 -5.6288404 -8.189049 -2.100105 -0.840433 0.97721076 10.588434 -3.491803 -5.6065545 0.59948623 -2.1611154 3.0554051 4.550165 2.413131 1.6951852 5.1793237 3.5848534 -2.836602 -0.613735 -4.2291064 4.4346137 4.687245 -2.622271 -3.4224658 -5.029396 7.7677426 -4.2472425 0.925298 2.9394963 7.234537 -3.336495 3.9752376 1.6735413 -2.240882 -1.9745287 -2.3101964 -4.228971 -7.359036 -1.1371789 -0.358345 -0.3585385 -1.8598305 6.0510597 -1.6775377 1.0178696 -3.0621357 1.7136803 -0.18274209 2.4642222 -2.5943158 4.409661 -4.114664 1.0958021 -0.93814343 -2.689609 -7.7217093 8.587049 7.2302275 9.225272 -0.48879194 -3.0806236 0.2123754 5.238327 -2.0076673 -4.7206335 4.1260004 -3.3718112 12.361847 -6.158729 -1.5474228 -4.1592813 -0.25629228 2.6303353 -1.9052585 3.2869432 -2.6108782 -0.3282716 -5.706649 0.06412922 -1.5377618 -5.0380516 -7.6648045 -0.9398428 5.8335247 2.0138524 0.88717604 -8.05294 -3.2079117 6.7615185 -1.5859368 -4.7094483 -3.6029997 -3.2570086 11.106905 -8.799088 4.5193925 4.8382583 4.1426945 6.4215293 1.8853328 -0.063852 -5.7691374 0.57637525 10.802219 -10.95474 10.129707 7.365432 0.1480414 4.8193736 7.7245355 1.6793547 -11.163825 7.6375933 10.495446 4.288265 0.07205477 -2.7677436 3.8131952 8.592696 -2.911752 -0.64405733 1.2469388 4.799238 11.304303 -6.674523 -3.8476079 6.211155 -8.59047 3.9208748 10.0786085 -4.745962 -12.308276 1.2751576 -3.0759096 -1.1036836 5.5557117 2.608678 5.5750775 -9.065946 -9.521311 -1.3898895 -10.362719 -4.4087834 1.5361639 -6.6183476 15.456234 6.538787 -6.873223 -3.930363 -1.3186909 -0.6004245 9.645538 0.5379526 2.6249914 -5.0167885 3.7996774 6.1069717 -8.519056 0.43466327 9.724809 0.38627306 -5.3730607 -0.9665845 6.9335036 -2.800703 -5.066018 3.135725 -3.5582101 3.4912686 9.83395 -2.2457776 -0.86320364 -3.2737586 -4.8436427 0.29941666 1.8987479 0.14285249 1.1700275 3.5860038 4.6848016 -9.685166 1.6115034 3.2995386 2.2083995 2.9560308 2.997812 -1.6154296 5.073838 5.173008 0.051903367 4.6826205 1.4610573 1.9088409 3.7581396 5.160348 -2.615983 0.36120543 -3.5948737 -3.2708986 5.663122 -11.152532 -6.9068975 -4.0599613 -9.566121 -1.3708974 3.9246085 -3.0103095 -1.2431588 -2.0606987 2.7617881 6.9303923 1.144591 -0.77105004 -2.052118 2.2835424 0.1777698 1.7904826 -1.1707361 0.2803878 0.17771697 -8.970762 -6.3299036 -0.15354556 -0.6593268 -3.5498405 4.365256 1.4629916 -5.6525583 0.64289105 4.7020845 8.791402 5.4725842 -2.4731941 -5.4163694 0.85338277 6.106007 -9.378016 0.86408406 -6.01349 -1.9344559 -2.4378893 -8.653355 0.1333833 -9.6989565 -3.3696985 -3.6870604 1.5836552 3.551199 5.9224925 2.3471835 -4.9368515 1.6764419 11.21418 13.906761 -5.992706 2.2791343 1.8791875 -4.5277386 -3.0864136 -10.899139 -7.316815 -7.5647397 6.5473533 4.4191337 -5.665539 2.7098775 -1.1820801 6.8423038 0.49089965 3.3735998 -0.92998356 12.936952 -3.3686574 1.8884683 -8.143107 1.9979943 0.13649693 1.4593542 6.9075828	Metergoline is an ergoline alkaloid that is the N-benzyloxycarbonyl derivative of lysergamine. A 5-HT2 antagonist. Also 5-HT1 antagonist and 5-HT1D ligand. Has moderate affinity for 5-HT6 and high affinity for 5-HT7. It has a role as a serotonergic antagonist and a dopamine agonist. It is an ergoline alkaloid and a carbamate ester.
71728354	-2.8632638 4.3900127 0.0032097027 -7.1720595 -1.2464117 -9.659678 -2.593348 2.6461935 -2.9308982 -0.9710986 4.1383257 -7.286333 2.4756496 0.2925941 -0.3951354 -2.531057 -2.7424695 -0.31693667 -9.798212 5.2998056 -8.520925 -4.700248 -2.7728457 -5.8473783 -4.331736 1.7082998 2.4270236 3.9176877 -3.9533584 -5.8544397 1.6143184 -3.5777934 1.3310945 5.5854945 3.1336489 4.522047 0.6429341 3.0138848 0.5583563 7.337832 -2.5463076 -0.58156586 -3.1406093 -1.674817 -8.239395 -1.2186152 2.2224472 1.801283 -2.4378366 5.2441297 6.087548 2.4457142 0.6527739 3.974663 4.2759104 -0.8400903 4.242298 1.3759593 -2.2891235 -3.3848047 -2.384483 -4.902861 7.162298 5.2481985 -6.4923778 3.8678625 4.693502 3.1177318 -0.630373 0.8713437 -0.30115244 7.3782353 -6.95589 -2.6281576 -4.3270044 1.2493153 -6.233 -1.1509181 1.8725764 8.703848 -5.399846 -2.0965817 -0.9239966 5.978159 3.440288 -3.8951092 2.6448956 3.6443465 5.9336443 0.36139375 -3.4946961 -2.0439622 -2.5107841 3.5979004 -1.1699238 3.2883468 0.2150378 1.6987537 -6.576526 0.6224538 1.9168682 1.168417 -3.9163687 -4.7472324 1.9876246 -5.3824925 -2.3071952 -0.16049463 -2.1536424 4.331366 -3.4012063 -8.2737875 -5.2593546 1.0602859 3.0198905 -2.3055024 3.6196191 5.9973893 4.1470027 5.455965 2.1632621 -0.96866506 -6.31263 0.17589128 5.1669884 -6.4978347 10.3425 9.363471 0.453338 1.3934594 9.86645 1.8701427 -7.9666233 5.2739353 8.525281 -0.83968085 -2.7420256 -3.3095517 11.989254 2.0569806 -0.5858639 -2.7768383 1.7326375 6.319027 9.171555 -11.606836 -0.5133412 3.4772797 -7.1172495 -0.21920966 2.7400796 -0.05166015 -8.975656 2.3067122 0.11774214 -1.012567 6.8483276 2.5711768 5.168296 -5.628346 -5.4631667 1.5738926 -3.6072762 -6.547668 2.1864893 -8.763804 10.861044 2.816496 -2.834482 -0.92389554 -4.847198 4.304388 3.8833995 -0.06321083 -0.7935577 -4.26215 10.005054 8.072146 -7.860146 -10.76971 5.521522 -2.8727515 -4.6569047 2.438448 8.394807 1.0603324 -3.924543 2.623415 3.1704535 4.7430596 10.772046 6.080232 2.1458833 -5.9073405 -2.3253198 -0.33066532 3.1087918 0.9735745 0.5450164 -3.6279352 -1.1539861 -4.7032595 3.289763 3.780256 -1.7063129 0.6801361 5.488704 2.9502897 6.7936177 5.196419 3.9972157 1.4379954 1.076516 2.5931056 3.3195148 5.022215 -5.964219 2.7316806 2.7982602 0.4682482 0.7010608 -1.6420774 -5.1172667 1.5950611 -8.921743 0.028855175 -1.9779972 0.7221153 -4.734352 3.114141 -0.99720466 5.0764656 -5.8559012 -3.3679469 4.3827395 2.0556102 2.8542147 0.32376406 -0.23884368 1.3126476 2.6738896 0.13006523 -1.6488471 -1.2202327 3.9995515 -3.9763093 -0.644848 -0.7672032 -4.7979856 1.635459 7.086452 3.9201617 -0.25836006 4.301349 -4.8944564 1.7096176 6.5805764 -4.727278 2.827315 0.47623396 0.20993924 -4.3279924 -2.5951617 1.7622534 -0.33656773 1.0580484 3.482058 3.6867251 5.9167705 -2.9532325 -0.39788947 -0.18835291 1.2162805 5.170279 9.261366 -4.0863924 1.7892265 1.4705936 -4.0908475 -1.9449873 -3.4366555 -0.8298304 -1.6982073 5.8775496 7.5622807 -2.464002 0.11257544 1.4634116 2.8315914 -3.417469 10.409271 -1.3639188 5.0191593 -6.459365 -3.4876924 -6.056128 -1.4373258 -0.03920107 4.140794 1.925857	Thr-Ala-His is a tripeptide composed of L-threonine, L-alanine, and L-histidine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-histidine and a L-alanine.
8536	-1.1788322 3.7836483 -2.9731228 -0.7508814 -2.6480284 -4.3148603 -2.4637773 1.5543724 -0.5040955 1.198389 4.9602695 -3.7948544 -0.47426215 5.087836 2.3107321 -3.3325512 3.0776787 0.7369824 -7.6436067 3.003965 -3.5578952 -3.688337 -0.8953515 -1.9307077 -0.6257396 -1.6563165 -1.4800817 4.586585 -2.4765604 -3.9624262 -2.1748705 -0.38583422 1.3550346 3.9960155 1.8384547 3.4322138 -0.29455185 1.9384097 -0.52764946 -1.1864378 -1.3213159 1.7427188 3.9721622 -3.2087128 -3.3398209 -1.4654684 4.5095263 -2.6271884 -1.608636 1.817033 4.413685 0.29982895 2.3782654 3.4807491 -2.848936 3.7847128 -4.0905533 -2.348837 -3.1229362 -0.6990056 0.6704801 1.0122035 -1.8750185 1.7064216 -4.572841 1.8661265 1.5396134 3.1815367 -1.367032 2.7655094 0.45802978 1.6297446 -1.3897665 -0.78175986 0.2688306 -2.4922779 -3.3642855 6.6569004 5.491875 7.540095 1.2657435 -3.110928 0.4792536 3.0992446 -0.6562308 -1.8587525 -0.8515047 -2.6747544 6.0167537 -2.7122996 0.11498591 -3.8284779 -2.9398575 0.6127863 -0.4791835 2.0897427 2.5437083 -0.8738415 -4.5605392 0.45401353 -3.1365771 -3.9003582 -4.9903216 -0.5439918 4.03466 0.75112075 -1.2652569 -3.9826648 -0.0469433 1.8043063 -4.791938 -1.2273848 -0.67267954 -2.6088467 3.8217497 -1.0845687 2.1173894 -0.41903126 0.6793444 6.227427 1.2074223 -0.30574027 -4.540151 -2.3725545 5.907503 -3.8279328 4.960682 1.7869185 0.5863097 1.8369099 3.7897606 -0.7949024 -5.0066037 1.3378897 6.046891 2.6495705 1.7499626 -2.6429281 1.7328113 5.6448627 -2.5150404 -0.41769612 -1.1503868 2.4349513 6.621267 -2.9805722 -5.149393 2.0408587 -2.3907883 -1.1991874 6.0066137 -4.420516 -7.032923 0.47427756 -1.0889317 -0.7721128 2.9895277 -0.4597203 -0.19235851 -4.9212475 0.33034235 1.0276393 -4.4205785 0.6816864 1.5110906 -2.3081915 7.346578 1.8190687 -4.098965 -3.3893466 0.4870631 1.1152339 3.7950177 -1.3386703 0.7112839 -1.9134655 3.533822 1.6519649 -1.8370514 1.539007 2.2234697 1.1788486 -5.657212 -0.6145601 1.8082579 1.2764784 -5.685108 4.299968 -0.5167081 -0.43729424 4.685326 1.9043311 2.4725513 -1.558097 -1.8775175 -2.701424 5.723142 -0.68915343 -1.0574592 -0.04904651 -0.027955823 -7.459226 2.9325657 4.47149 1.7680249 3.1500702 1.1382132 -2.413104 4.2019925 2.921387 -0.550385 5.2190332 0.5912638 0.49771196 4.934897 0.06684523 -0.60087156 1.2929999 -1.053463 0.11793131 0.7921993 -5.168033 -3.6402595 -0.9333515 -3.850637 -2.046014 4.01551 -0.96168375 1.5489845 -1.4802222 1.6077158 6.433001 2.4004 -1.2245932 -1.3501797 -0.20801675 -0.5149829 0.15736103 -0.82427955 -2.9994457 -1.1735814 -5.2243257 -5.5261436 1.0615536 -2.3562043 -3.2241435 4.025735 0.23240703 -3.8170638 -1.4872991 1.6930468 3.8364217 2.6332579 -0.72111815 -2.5799887 0.39632082 3.1981328 -2.6400824 1.41466 -4.0602093 -1.5374944 -2.9775176 -3.5295365 3.2492778 -3.402148 -3.3409758 0.3993311 1.327291 0.35245228 1.5785422 2.128798 -1.1200992 0.34006757 8.329439 6.1158795 -1.4856538 2.0526063 3.1944048 0.8405207 -3.0484483 -7.4414916 -5.234063 -3.3957012 5.8926535 4.4153323 -3.8436875 1.015652 0.6933243 6.4064417 1.644258 2.769692 -1.2483008 6.675084 -0.9981456 0.34950137 -4.077816 1.8571042 -0.34460902 1.5269125 4.4450126	Menadione sulfonic acid is an organosulfonic acid obtained by formal hydrosulfonation across the 2 and 3 positions of menadione. It derives from a menadione. It is a conjugate acid of a menadione sulfonate.
6995749	1.3937882 1.5725756 2.001531 -2.5296502 -1.7053039 -2.9061322 -1.1808021 1.9989138 -1.3473067 2.173376 2.3300009 -1.298678 0.51938534 -1.3931465 -0.974234 -2.5936804 -0.4502188 -0.094170116 -1.6897461 1.3213326 -3.7166407 -3.0103579 -3.2525706 -3.4152594 -1.1054914 2.7394183 1.5057023 2.2673652 -1.0993379 -2.929721 -2.0194507 -4.1826205 0.58901787 2.077507 1.4146521 1.2345797 0.8021917 3.0988328 -0.4094522 4.7378774 -3.0119753 -2.3637354 0.68678474 0.2834438 -1.4065621 1.5795313 1.0754857 -0.9158955 -1.8171868 0.47678682 3.506123 0.16997838 2.521297 2.8374927 2.5206714 0.45287216 1.9567091 -0.6106417 -1.3207192 0.08025492 0.8104857 -1.0004764 -0.033894844 0.69513947 0.22306061 0.6625314 1.2651528 -1.1639574 1.4746658 -0.29174492 2.0350323 1.3366842 -2.5795732 -1.3066356 -2.6896029 -1.1357847 -0.77865773 -1.0989006 0.11146263 1.3003813 -1.2062318 -3.0882466 -1.0278453 0.13840804 0.7926071 -1.4697154 -1.0956507 2.886622 -0.25586033 1.787179 -0.90627813 1.1109009 -0.3508792 0.8613383 -1.3827553 1.7046752 0.76031876 -0.54459906 -0.45470348 -0.52602035 2.3324919 -0.748055 -2.167198 -1.9830009 -2.8382573 -0.6029688 -0.76713026 -1.050295 0.95875317 1.3295878 -0.93112296 -0.9779 -2.1386933 0.8876293 1.9331137 0.06392434 1.888865 -1.0861502 0.84068865 0.9698467 3.4889522 -1.4454552 -1.5491221 -1.1938784 -0.4592405 -2.4988754 1.9543434 2.2217424 0.28180003 0.47018337 2.450792 -1.2221016 -1.9739692 0.9160376 1.5054928 1.3994907 1.0697839 -0.65387493 5.5625315 -0.6054369 -0.8717143 -0.37355632 0.16801204 2.9617937 2.6145563 -3.8546166 0.3837518 1.8515633 -0.07765047 1.1213388 0.27143687 0.39882872 -3.0759666 -1.6998627 0.48266837 0.5762114 4.0039816 0.9635936 1.529482 0.8091897 -4.192064 1.4589453 -0.6616859 -2.8498266 1.0201709 -3.2952359 1.6146199 1.7811899 -2.4041564 1.0882856 -0.11061032 1.0717212 0.9193604 0.31545818 0.58862364 -0.7942289 2.2503972 2.705291 -0.59069896 -3.992986 3.0140705 -0.28407812 -1.529185 0.9335104 0.77310467 -0.86180425 -1.7354697 1.6556451 1.1142278 2.288532 2.779573 4.138046 -0.43011048 0.8580226 -3.314644 1.262105 1.4708854 1.3028047 0.5790599 -1.4918337 -3.5914383 -1.0158079 2.0703814 3.8486278 -1.8099132 -1.5396852 1.0336881 1.8920963 1.2702281 2.3303735 -0.8950465 -0.23015854 -0.05549731 -1.380599 1.9349033 -1.411405 -3.5135493 -2.0491047 1.4750761 0.88558525 1.141762 0.24118704 -2.260677 2.4537535 -3.764244 -1.2407986 1.0672562 1.0355059 -2.3822339 0.11617647 -0.7968179 0.76637363 -1.8494654 -0.59653527 2.4080281 -0.36104086 3.1863089 -1.1885788 -0.04125467 1.5000494 2.5891004 0.23364353 -1.1933035 -0.9855596 2.6534884 -1.9387295 0.0848286 2.1645632 -1.9292442 0.10710871 3.4111068 1.715324 0.03925252 1.5989469 -0.8397167 -0.84173733 2.4633954 -2.3210354 0.43062636 -1.5692482 2.4091208 -1.762524 0.7620846 -1.6892492 -0.41286838 1.3782887 -0.01957184 -0.0626681 2.8972588 -0.8735775 -0.7092405 1.0026045 3.558184 3.5781896 2.250181 -0.907645 1.8683817 -0.6570965 -2.5356746 -0.4071156 -1.519124 -0.96260065 -1.91226 -2.1763678 3.7440948 -1.041962 0.6503086 0.048307728 1.2863307 -0.46878457 5.995425 0.43310562 2.0195374 -2.6297767 -0.7441592 -2.5628943 -1.0776889 0.048403934 4.151074 0.8759714	Ammoniodiacetate is an ammonium ion resulting from the protonation of the nitrogen atom of iminodiacetate. The major species at pH 7.3. It is an ammonium ion derivative and a dicarboxylic acid dianion. It is a conjugate acid of an iminodiacetate.
54706655	-2.2289941 2.4271033 -1.2225864 -1.2856811 -0.9729597 -5.038532 -3.2678084 0.98864377 -0.7009068 1.2848772 3.6477778 -4.4758005 0.1720177 4.4529715 2.789119 -0.6262114 1.6928338 -0.05304159 -5.292706 3.328165 -1.7520924 -2.4912627 0.8804071 -3.9870908 -0.40110904 -0.4226222 -0.9645207 3.9801288 -1.42496 -2.6234899 0.024918199 -1.2870276 2.57895 2.760473 0.1386354 3.7213135 0.23314726 1.5165766 0.6932159 1.0257353 -1.2398648 2.2918813 -0.71238995 -3.5413625 1.177442 -1.7124925 3.6568944 -2.2526536 -0.6016464 2.006754 3.905656 -1.1191399 1.6242125 2.7374115 0.5791387 -0.18020257 -2.6530957 -2.8834136 -1.7787807 -0.33683693 -0.8678932 -1.5934514 -1.8241316 0.71092296 -0.9776214 0.1531944 1.2816589 0.8162024 -0.3768844 1.6606818 1.814001 0.24178988 -0.8797244 0.2598472 -1.9521964 -1.9072958 -4.061959 3.2923121 3.9118936 3.8447165 0.38362378 -3.6544318 -0.30609792 -0.19877538 0.7407414 -1.3707317 -1.7186203 -0.48750082 3.932975 -0.8179674 -1.4375565 -2.1063898 0.4141998 0.41332847 1.2669698 0.9358077 1.7291387 -1.1458054 -2.6527908 -0.29222238 -0.59771603 -3.5802171 -3.5327718 -2.0051882 1.389256 0.3305384 -0.21428812 -3.1053624 0.93797785 0.9957936 -0.91999656 -1.1577485 -2.301889 -1.2885425 3.8552353 -1.2151642 1.910799 0.7142375 0.9439506 2.7050736 2.0824668 -0.75856084 -1.8788157 -1.0741087 3.5334167 -3.0803788 3.1605024 3.1874516 -1.528589 0.7768031 1.9617487 1.4177879 -5.0668306 1.1082639 4.079579 3.1288393 -0.681559 -2.265582 3.181814 3.6286285 -1.8047471 -0.7211528 -2.1245518 1.2922587 5.075112 -4.813025 -1.4899302 1.1796695 -2.2142868 1.6184253 3.789678 -2.0004005 -6.4137526 1.1585491 -0.100035585 1.3247498 3.778031 -0.12636706 1.1872282 -3.1741786 -2.527678 -0.59595627 -0.67535186 -0.74755305 4.697687 -3.091306 5.039778 2.618535 -3.1538496 -1.4687302 1.2497026 0.08683002 3.2406845 -0.94960034 1.3008626 -0.953598 3.3162022 2.40762 -1.8011721 -0.1814053 3.1092641 -1.1821259 -4.2575274 -1.3310128 1.2150965 -0.8026283 -3.8820026 1.7282149 0.1452955 0.74920106 2.3245976 -1.0343297 1.0119032 0.3609713 -3.4609048 -0.64768064 2.7721848 -1.5624975 -0.12001042 -1.042501 -0.6986966 -3.2161329 0.6192966 2.8789413 -0.07535273 0.4863498 1.1558046 -0.8364435 3.2381191 2.5752876 -1.4646817 3.2678778 0.5715422 -0.90384585 3.5679607 -0.21981755 -1.3791054 1.8447683 1.6688027 -1.2420678 1.6501837 -2.7835093 -4.380925 0.29630992 -3.5041943 -0.04742866 3.2671294 -0.3263294 0.4078558 -2.252114 1.2498336 5.4032598 -0.09574872 -1.6610789 -0.8956497 -0.08807965 -1.7431176 0.021082953 0.16235302 -0.6239449 0.30521494 -2.082553 -2.0309718 0.41825664 -0.14674938 -2.542293 2.6127021 0.82635844 -1.874255 0.6931105 1.2269258 2.372198 2.4334095 0.06213785 -2.4576468 -0.36203584 1.4013015 -2.1302285 1.0496407 -3.2032769 -0.7081488 -2.8652046 -2.192983 1.7950547 -3.3804326 -0.2813669 -0.8669186 0.7793399 -0.1384753 1.1068871 1.0569828 -0.8026797 1.7475058 5.3637056 5.073999 -1.6234698 2.0613484 2.4202287 0.4856085 -0.02999385 -4.4595327 -2.6527739 -2.215593 3.1460133 2.8278053 -2.690393 2.4081616 -0.19959804 2.1902866 -0.09192166 1.8830669 0.7197112 3.5516224 -2.2348323 1.4349943 -2.4044654 0.5798974 -0.37186396 2.3583126 4.012479	3-hydroxy-4-methoxybenzoate is a monohydroxybenzoate that is the conjugate base of 3-hydroxy-4-methoxybenzoic acid, arising from deprotonation of the carboxy group. It is a methoxybenzoate and a monohydroxybenzoate. It is a conjugate base of a 3-hydroxy-4-methoxybenzoic acid.
5280388	3.7662191 6.987837 -1.4247797 -5.4734097 -1.4260308 -4.9369593 -4.7255177 4.0123386 -4.540112 3.4351673 5.377831 -8.310875 2.2461097 4.80223 -0.45557278 -3.9511855 3.2939847 3.2695138 -9.348655 3.255243 -5.206718 -5.181593 -1.9886073 -10.295692 -3.336521 4.7196374 2.722448 10.248826 -5.3073654 -5.1369534 -0.6479515 -2.7947712 0.01358803 6.5061483 7.4344254 5.991684 -1.1001118 8.256481 -2.3086097 4.971124 -2.2492146 -4.808789 1.6302421 -2.6393135 -7.342155 -0.12351861 0.41069102 -0.013261616 -1.5003597 3.641998 5.5990963 3.1255193 3.1943963 5.5765886 1.0520282 -2.4120147 0.558117 -1.3365445 0.6967674 -2.6962008 -1.1595025 -7.713952 -0.4048033 8.498523 3.0126405 1.2240243 0.93635136 1.1075747 2.2645857 -2.625831 2.518836 0.51516765 -4.311149 1.242448 -0.6905909 -1.0638591 -3.399944 7.4087725 4.2993617 4.1498256 -4.5852475 -3.5819445 1.2886484 6.2923193 1.8524342 -2.3064528 0.17766553 0.33514938 10.743398 -6.1618 1.333716 2.5691237 3.274213 -1.2259234 -0.331626 1.9514078 0.107590586 -0.71720356 0.22719689 3.5894582 4.163256 -1.69417 -6.3870187 -3.0425525 -3.3120642 4.075812 -1.3197113 0.52866346 1.0462087 5.9730635 -4.4883175 1.3155913 -7.3666377 -3.2171967 1.6690161 -1.8535951 -1.1945496 3.152142 4.7827044 9.460866 8.21682 2.1454387 -4.615577 -0.9816272 4.8979454 -11.151231 7.2431545 8.009035 -1.8064233 5.1302295 9.464281 -3.3797255 -6.0684752 1.2755535 8.710322 -1.1211396 3.0933452 2.3603468 11.63898 3.306301 -4.8609147 1.0887842 0.24196316 6.3786225 6.477212 -10.989629 -5.304512 6.231059 -5.389606 1.252388 1.388617 -2.4301786 -10.093157 2.8408096 -3.2480564 -0.23701853 4.4277096 7.6516175 9.309791 -2.7427557 -7.7305717 4.3946123 -3.2459252 -6.3007946 4.5905848 -1.0322483 5.0609894 5.9902854 -2.7426116 3.5985103 0.08207474 7.3083873 0.18449628 0.69389147 -3.5620332 -0.06782906 9.195352 4.336943 -6.829713 -6.1855345 3.3675008 -0.54431623 -7.2969246 0.11194468 6.110526 2.0813727 -4.054962 1.2329324 3.1158557 6.009324 4.330395 9.431861 0.42799294 -2.345239 -0.44662896 2.4485197 4.2360806 3.5072074 3.8239563 0.38591748 -2.4354978 -1.8117062 2.5109475 3.2906978 1.1791725 -2.4652197 1.3039105 -2.5015392 2.9717479 0.54562235 -0.7462297 2.3715935 4.83033 -5.8688602 3.453785 -1.5358921 -3.6679301 -3.335541 4.51864 -2.1259434 -1.4483241 2.517012 -4.7745514 4.732686 -12.3823185 0.9761593 -1.9000226 0.71673673 -4.038919 2.723856 1.2697206 1.2485325 -0.6255985 -5.1289454 1.5172929 -1.0883338 6.7316694 -0.74585474 -2.6799543 -2.343694 -2.4689808 -4.3979025 -0.6105339 -1.9461838 2.3712106 0.95039624 1.5369372 -0.4922083 -3.2876334 3.3024306 5.9466457 1.484982 -0.8814554 2.3400223 -0.44839853 -2.8358014 8.354695 -4.2160406 -4.036335 -4.3567996 1.102408 -5.487451 -3.4962842 -1.718068 -0.19778526 1.7940657 3.5884128 -3.9776711 5.459228 -1.520026 -2.0632837 -1.7881691 1.6168864 4.8858657 1.8403894 5.90719 -1.540598 -0.3922193 2.4190867 -5.0384035 -8.386987 -0.2944712 -2.111128 0.9354874 6.574737 0.27787346 -0.32046404 -0.683608 7.477022 3.8664036 4.8003616 1.3760849 6.6128345 -0.9462153 0.79165375 -7.267706 3.9302707 -0.55115706 2.5812345 5.497031	Prostaglandin B1 is a member of the class of prostaglandins B that is prosta-8(12),13-dien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 13E,15S-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin B1(1-).
73359	4.447 10.295479 -1.0228448 -5.977589 -12.50494 -15.237815 -9.849415 -2.043485 5.3650637 13.820501 12.841525 -8.072596 -9.411027 18.838543 3.746919 -2.4322464 18.518583 -5.2727356 -33.93711 11.754277 -12.166489 -29.758654 -20.978155 0.48751846 -17.989973 5.925047 -0.08312108 24.691439 -1.241668 -18.278662 7.1644917 -5.604908 -5.871612 14.880559 29.10875 -0.30170792 -5.193788 16.347466 -13.234943 -2.9289014 -15.844419 10.488925 16.31711 -8.534975 -5.375684 -9.072174 0.3046337 2.3739297 -0.58809435 18.266428 12.989525 -10.095602 13.111782 -2.0685267 9.683149 16.428019 -6.269845 16.285158 -5.553638 -1.6662147 12.733716 -14.000202 -0.5970837 33.117626 -8.388096 -6.4720473 12.467776 10.544752 4.626908 -8.934891 -10.623389 6.511879 -19.835968 1.9302497 9.169205 -5.8578024 -9.059617 21.970118 4.3178105 12.495291 -14.771828 -0.23805499 2.3959615 17.948875 6.394609 -17.59661 12.830942 -9.311891 28.053146 -10.376903 3.3700979 -0.7947438 -5.875082 2.3787363 -7.412454 14.620232 -0.6483352 8.076554 -3.0602157 -5.435092 11.814008 -17.769808 -17.496521 -0.9571092 17.535433 9.435309 -9.522556 -8.90363 -11.272062 14.901092 -11.832144 3.589755 3.5232337 -6.0856133 22.568708 -13.366177 -3.8824346 2.2399435 13.166933 15.683867 2.5271409 10.680294 -11.829905 2.8145397 15.149967 -30.825525 25.574833 12.0149 -12.276478 16.526814 6.540821 5.954783 -27.554062 17.065166 31.157022 2.784165 9.025726 7.7089243 25.172958 16.836103 -7.7886806 -3.852017 -4.6103745 7.92447 8.19781 -16.121628 -16.30279 18.543943 -15.380563 -3.8628423 -5.9367 1.1475233 -22.00009 10.403578 5.3827233 -2.609894 17.825033 14.58416 17.355917 -13.018746 -17.992498 1.0391798 -12.048174 -10.069769 -9.255093 -1.407938 33.632397 11.7592745 -17.857233 -3.7236555 4.5099316 18.59461 3.054165 -0.058218256 -14.761781 -3.423812 9.497556 20.78268 -4.6496606 -1.8598242 -13.9051075 4.531275 -20.298906 3.8938663 7.777271 -2.0486913 -8.859968 3.5022807 7.417549 4.526116 13.128625 12.383787 3.1170628 -5.8474793 14.335599 2.3966618 14.523168 -0.059763886 6.8819075 10.025174 6.2304373 6.3235164 7.4562764 22.793867 9.51388 3.3074374 6.0636883 -3.8261604 3.9609108 8.938314 9.239514 -8.716918 -8.4185095 -15.12728 1.8162446 7.5891275 3.7446685 -1.8820224 -0.17109582 1.3033888 3.9051802 -9.78446 -2.5762537 6.640785 -10.978656 -12.22797 -14.010712 5.112479 -1.1845993 14.120259 1.8458629 -1.7409004 8.214983 -0.055405304 4.1645184 -1.5528207 8.946258 2.5552676 -15.287974 -21.20845 -6.940673 -1.1787844 -10.816158 2.8853745 1.6884872 -4.417178 -2.9082863 0.40222928 -10.179689 -15.748347 12.7559 2.8972425 -4.889973 13.820637 4.4307294 11.1049595 7.8061013 -8.844407 -2.8598418 6.0370226 -15.825822 0.5563351 -9.242603 -2.1339285 -6.451154 -5.988449 6.6391377 -4.7677045 14.593818 -4.2073054 1.4231092 -10.513105 -7.881644 4.3496785 19.3143 4.369377 -2.7119644 -1.7101276 -5.3555226 -4.07072 -19.100494 -3.4702764 1.1268964 12.179533 7.164136 -15.17817 -27.308704 -1.6778333 24.444723 12.2331505 8.125663 -12.672745 34.899364 -6.181814 -10.385718 -32.08142 0.019246906 -6.418702 4.190243 14.608138	Alborixin is a polyether antibiotic that is isolated from cultures of a strain of Streptomyces albus. It has a role as an ionophore. It is a polyether antibiotic, a member of oxolanes, a cyclic hemiketal and a monocarboxylic acid.
70697748	-0.40957862 2.9389791 -2.4012716 -5.6888 -2.394716 -5.1521473 -6.62453 5.720903 -0.31044233 4.6538386 9.283887 -10.741926 0.99356186 13.9135895 7.0075483 -6.1280875 8.270189 -0.48858666 -15.642155 1.7711538 -3.485228 -9.631836 -2.481602 -5.1858993 -1.5020648 0.38388786 -0.876014 13.383173 -4.800247 -7.3374534 1.2238331 -1.5606891 4.5250254 5.0874043 4.929429 4.8290496 0.5519182 6.259263 -0.48517376 -1.6231377 -0.21364765 1.7165961 1.3406578 -11.348741 0.7467315 -4.1890745 7.258854 -5.2081757 1.6690357 8.040632 7.3582673 -3.4728143 7.7328167 6.276448 1.0142123 3.081548 -5.8537507 -5.036534 -4.305206 -1.3741709 1.7434472 -5.2881637 -3.5603929 6.558096 -2.2976325 -0.680279 3.1288543 3.7642431 2.83797 2.0818343 0.9851734 -2.063354 -5.501984 1.6254376 -1.9036082 -2.7940903 -7.1305633 11.615887 8.2874975 8.426256 -1.1558924 -3.53674 0.7404567 2.23716 2.0556583 -0.6315746 0.54836535 -3.3884497 11.036674 -4.712224 -3.1790392 -3.0295057 2.281617 -0.8896423 1.916556 1.9541488 3.315348 3.6286235 -1.9355415 -0.4548448 -1.4772694 -10.874032 -8.6476965 -2.0505443 3.0712886 5.184504 2.4248526 -9.140842 3.6878276 1.4907355 -5.754837 1.9216597 -6.640244 -2.8078506 7.193951 -4.8225145 1.4445864 -1.8788447 3.9102237 11.772501 6.9346943 0.1611358 -1.311348 -1.5893087 7.9059186 -14.026912 9.363378 4.9147806 -4.0929365 7.1290584 6.0167418 -0.09442374 -9.119474 5.1030927 12.980003 3.8576276 -1.2916995 -0.49613705 7.8864965 12.4375725 -6.5393023 -2.1227272 -3.4882379 5.399836 10.09338 -12.656303 -2.539873 3.0901902 -11.751735 -0.597256 4.8168144 -2.6343696 -17.246935 4.5250773 -1.420739 -0.6561254 7.0627317 4.9935694 6.829862 -10.719858 -6.60588 2.2668304 -2.4605272 -7.4212856 8.707399 -1.4521248 11.132636 9.473709 -6.163939 -2.934379 2.6153843 6.4270205 4.8096128 -0.64254826 -1.9028497 -4.004268 5.6337733 4.1950154 -5.0572667 0.112220295 4.2161994 -0.07713419 -9.534004 -4.3075547 4.898026 -0.55486274 -8.941449 5.3432527 0.7188467 1.4623026 5.7036295 1.7414305 0.43324718 -0.365475 -1.9691015 -3.075553 4.7930503 -2.4132555 -0.10900858 0.37673417 -0.64812213 -6.6418943 2.464243 7.4481936 -2.470541 0.17931244 0.60400623 -2.9651988 5.5735893 3.4747794 -4.2771306 6.4565625 1.2824996 -5.5621834 4.0388556 1.0737858 0.4156179 4.6111555 0.3355699 -2.714426 2.8587394 -7.095164 -8.615023 -1.2417322 -8.372593 0.25640252 7.156621 -3.3846238 3.3084915 -3.5476778 4.64555 10.074036 3.0056214 -6.2108965 -1.9484489 -0.6176038 0.69170666 0.2328066 -1.1796012 -6.1037874 0.8601936 -3.6953146 -7.4767976 -0.2827161 -0.53926754 -1.2912469 4.5343637 1.3922539 -5.467312 0.6165271 2.4317071 5.2233396 3.6742768 0.10239443 -3.319601 0.7565108 5.2975817 -5.3283625 0.015163235 -8.851937 -2.5889518 -7.339093 -5.2770963 6.2929764 -7.007519 2.5100877 -1.8885005 0.86483395 1.4723843 4.446154 2.0481184 -4.957287 1.653123 9.746397 10.2769165 -1.9607234 3.499487 8.325365 2.1094089 -0.5551508 -14.17265 -3.4287322 -7.164049 8.261684 6.5988555 -4.8907266 -0.10051051 0.22556895 12.727154 3.1752424 4.032936 1.8201783 11.372871 -1.1911418 0.9845016 -8.442133 2.5125442 0.3497313 1.1770581 7.0523543	Fukanefuromarin F is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.
440107	-0.6697802 4.3145657 -0.60457903 -2.8723166 -1.3481913 -6.2810264 -2.9133604 3.7279267 -3.8096664 2.9866524 2.024254 -3.7642183 0.79224116 -0.83595645 0.56682134 -3.2775996 2.0581777 1.4055024 -5.2631783 2.2577593 -2.81786 -2.9549835 -0.6926616 -6.133466 -0.018652976 1.0106971 1.0689005 4.78134 -2.300346 -5.3145943 -2.9140115 -3.2798266 1.822664 3.1908948 -0.037235186 4.020731 1.5256729 3.847985 0.49635726 5.1035028 -3.1898086 1.6379942 1.6630259 -1.9410983 -5.36511 -0.2118386 2.3445807 0.062514395 -2.9204452 2.3687522 5.5481787 1.2389379 2.1279914 3.1457574 0.636431 -1.0722107 -1.1773481 -3.5579681 -1.4722095 -0.035658706 0.50954324 -2.6473942 0.60179394 2.2241015 -2.304174 2.4480655 0.49191323 0.03903792 1.0955911 1.9689333 1.4518632 4.114349 -3.59717 1.237911 -1.7429589 -2.3204753 -3.5958836 1.3174548 1.743709 4.12906 -0.7977997 -4.021776 0.12516896 1.6735976 0.06793297 -2.380368 0.6015057 0.21837015 3.4701147 -0.17815566 -0.26763934 -1.2062141 1.3193933 3.333724 -0.17501612 0.45874467 1.093043 -1.9152029 -4.516206 -1.1268097 -0.5641503 -0.7602608 -3.7252052 -3.0970833 -0.72307956 0.21143377 -1.1413383 -2.6006365 1.3003341 2.5765889 0.13639508 -2.4355335 -5.1771817 -0.8454444 2.3628972 -1.4164367 3.6125135 3.013955 0.32319075 4.2908263 0.77385944 -0.6190028 -2.7457728 -1.3014816 2.9586415 -4.0560665 4.1312447 5.085234 0.5956106 1.5413363 5.235488 0.11395289 -5.499887 2.3237326 3.915577 1.2161272 -1.856443 -2.0583649 5.0098586 2.3325958 -1.7124182 0.23695809 -0.6687554 4.2411776 7.47201 -7.230803 -1.5534418 2.3499424 -3.3643339 2.302893 4.573103 -3.1505013 -7.32769 0.8249177 -0.11477226 0.79163027 4.8969803 1.6132951 4.480299 -4.078477 -5.540991 0.5566984 -1.4847876 -3.3899639 2.5048769 -3.0366538 7.441655 3.965814 -4.525262 -0.6241683 -0.07160829 0.34878498 3.7375457 0.9361496 1.347318 -2.0843685 5.7693386 2.7959943 -5.348886 -4.3214335 6.2878222 -1.2862955 -5.421453 0.6144515 3.3734615 1.9153941 -5.969716 2.157555 -0.7753648 1.792644 5.222003 1.8927755 0.86154777 -2.2873154 -4.2183166 -0.67368007 4.329809 2.5850666 0.28224075 -0.7176327 -4.164642 -4.9152765 1.2914858 3.7998316 -0.25706944 -1.5049993 2.8929563 0.02113688 4.456307 3.284084 0.15928733 3.903195 1.9991958 -1.4167 4.81978 -0.5740173 -4.738945 -0.79908353 3.5212326 -1.8503171 1.1030641 0.5788352 -5.449999 0.5348726 -7.936586 2.1010027 1.6683265 2.0180492 -1.6424046 0.4661412 1.8484813 4.938417 -2.332335 -2.3855534 -0.25950438 0.89094764 1.1519924 -1.0095465 -1.2011671 -1.3067263 -0.15189312 -0.9194913 -2.052357 0.11963738 -0.76844835 -4.201538 1.3982729 0.11014579 -4.0320063 2.047412 4.2135444 3.4837663 0.22938234 -0.26839858 -2.461114 0.10592659 3.967315 -2.5128727 -0.13858251 -4.3476124 -0.37615344 -4.93655 -2.3720284 -0.36387867 -2.1272418 -0.32009265 -0.14649826 -0.15452394 1.7548724 -0.61050224 -1.0458225 -0.083232075 3.3018243 5.5641913 4.787716 -0.5265307 -0.788531 0.78008145 -1.4735541 -0.71138495 -4.8147097 -1.552893 -0.80358577 0.8857731 1.9915206 -0.98299885 3.014122 -0.15922539 2.9532666 -0.19187006 5.026276 0.7848827 3.091239 -1.3768374 1.0602506 -3.3113348 2.6783092 -0.22636217 3.142972 4.3923354	2,6-dioxo-6-phenylhexanoic acid is a dioxo monocarboxylic acid consisting of 6-phenylhexanoic acid having the two oxo groups at the 2- and 6-positions. It derives from a hexanoic acid. It is a conjugate acid of a 2,6-dioxo-6-phenylhexanoate.
10054688	1.637337 11.426805 -2.805025 -4.705835 -0.16088396 -19.834259 -6.367517 4.521691 3.2730794 3.7917256 12.430745 -13.111244 0.6963468 19.647835 10.103359 -2.3438509 11.994379 -1.8768861 -26.729534 11.80301 -6.1810093 -14.925761 -3.7581928 -12.159098 -4.2277465 0.25771895 3.4508276 18.49619 -3.8158462 -6.4643593 0.7697137 -2.8407345 7.6378117 10.392968 11.386744 5.4828243 1.8696339 7.299089 1.5020981 -2.984258 -6.1151934 5.2253113 0.70283556 -11.1648855 1.0367014 -4.6107383 10.245775 -4.0315137 2.2032197 15.1854515 12.127488 -1.024797 6.6926928 6.8854356 4.0067515 3.4779904 -9.900477 -1.7633667 -4.4491835 -0.9459155 -1.6994087 -4.3688626 -4.6448135 5.8010983 -4.6262875 -0.8058146 2.556426 7.0827074 -1.5708246 -0.15643336 5.6309404 1.754502 -6.4259524 2.2828078 -2.1491723 -9.410811 -18.172653 19.47649 12.372708 12.735659 -1.7974285 -9.4575 -1.7128141 1.9930679 1.774147 -4.235385 0.23630325 -4.921633 15.413677 -8.23013 -2.674796 -8.681659 -0.089215994 2.3858278 -0.12259883 -0.004272621 6.8431735 2.751131 -8.669814 -1.1363211 4.745351 -13.449971 -16.594864 -3.328088 10.004535 5.4355 -0.98780894 -7.109795 4.5035615 -1.3236172 -7.2952595 -0.6859209 -3.9571927 -5.144226 16.042194 -10.349192 0.7433312 0.7267993 8.004072 13.257014 10.033862 0.6028293 -10.457217 -6.9876275 14.746049 -20.200363 14.958839 9.312386 -10.37502 8.000148 4.063385 2.3380158 -17.193663 5.4034324 23.569159 9.749526 0.9295906 -5.74375 11.161995 18.17806 -6.3202295 -1.5128928 -1.972141 8.735851 22.086851 -14.333336 -6.9516244 8.144842 -13.625227 2.1478903 14.382892 -3.793421 -25.135809 5.750786 -4.094563 4.220863 13.844171 5.595097 7.963103 -14.732954 -12.955847 2.9833663 -4.610168 -5.9897547 12.029652 -3.9047046 26.368902 13.231138 -8.209235 -8.147807 1.0019928 8.639808 12.09437 -2.263428 -0.61131775 -2.0601237 10.541588 5.9547157 -6.624782 5.443599 3.4277382 -2.076516 -18.081211 -5.562278 4.9993653 -5.002828 -8.529147 -0.6577315 -0.62758595 1.610515 10.481522 3.040825 2.9699345 2.532822 -7.34714 2.4897985 8.432146 -4.415912 0.55179566 0.04846783 2.1464136 -13.061861 6.252067 10.634684 1.2950226 -1.3957281 -2.341436 -4.6698985 9.166345 5.3381457 -0.82446396 8.309989 -0.5970174 -4.1722064 3.4436443 4.634473 -0.9493931 2.1853414 2.327322 -7.350803 2.3741014 -10.932926 -10.685469 2.889576 -10.609438 -5.721829 4.341897 -1.9903076 4.2597947 -4.2464304 8.657414 14.536718 5.7251863 -3.2167535 -5.998891 -0.55099595 1.533716 -0.49760622 -5.4049287 -8.21243 -1.9702318 -9.240941 -7.139019 -1.2239763 5.233952 -1.1215054 3.371315 -2.5700252 -4.481792 0.74006915 3.249658 11.952272 0.06081581 2.4741626 -2.2083669 2.43135 6.5473046 -14.223293 -2.568715 -6.4064317 -4.1275525 -10.216281 -7.248923 3.030895 -10.972569 0.09673132 4.485613 2.5444584 4.115314 5.555822 4.954273 -3.2519724 2.676015 14.52906 15.197421 2.2264488 6.112636 6.259901 5.366476 0.6738267 -15.4001045 -9.769069 -8.042101 10.205951 10.949057 -10.55679 2.1712332 -3.087659 15.416323 4.179551 2.3241677 -0.44941956 17.628557 -2.213642 3.3458798 -14.04357 4.44512 -5.045235 5.3618546 8.087295	Myrciacitrin IV is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-coumaroyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a trihydroxyflavanone and a cinnamate ester. It derives from a trans-4-coumaric acid.
118797939	5.415905 7.8420672 -2.4235036 -4.6177983 -2.186234 -0.691182 -7.8090777 3.7831473 -3.93538 7.384348 9.223124 -8.196673 -1.9092349 9.301005 0.73447037 -2.1509051 10.901422 0.26273066 -9.243003 5.5758185 -5.768111 -5.6669087 -7.4297633 -3.4489453 -5.7780075 1.715408 1.3492689 12.883265 -2.1215463 -8.318321 1.1492027 2.0046482 -0.45346045 7.4520183 7.7657557 -0.12037043 0.90727746 4.068296 -2.7293139 -0.67893094 -6.4657974 3.6018906 11.404136 -1.8527553 -5.585123 -0.34285784 5.763099 -2.5286517 -3.132696 3.2427287 7.6378856 -2.7188506 3.6313798 1.7750691 -0.8676467 4.90137 -0.85049653 2.2572186 -4.9021177 -1.1699892 6.0113664 -4.732316 -0.39776766 10.407419 -3.2789674 -0.93350357 0.8425183 2.6389132 1.5626645 -1.469803 -4.5404034 1.8576953 -6.518179 -1.0959804 1.2925643 -3.1507783 -1.2898343 11.114216 5.933926 6.797412 -4.2831793 -4.626421 -0.2974611 7.792372 0.7046418 -5.2948527 3.0428147 -4.4430976 13.761375 -6.040777 2.0006282 -4.050415 -2.6346288 3.432059 -1.7166687 7.527645 -2.0464535 -0.15568197 -6.417964 0.09188949 -0.69093066 -8.730144 -8.389733 -0.53771806 5.9816914 4.2210264 -5.4440737 -7.092691 -4.677477 9.2396 -6.756943 1.0253279 0.099360675 -2.0730312 9.460231 -7.50933 1.8977325 0.5750129 4.712513 9.907722 1.1936411 1.9384701 -7.255258 -1.2060624 10.004357 -9.879862 11.087231 4.7047496 -0.1899667 7.907836 5.646328 1.9105444 -13.213968 5.800188 10.326981 2.1594203 2.7469869 -0.82085985 7.4824867 8.014293 -3.352346 -0.40949678 0.902313 6.7568855 5.9386654 -5.537975 -7.904662 9.901969 -6.2299767 1.4547206 1.6763964 -2.3585625 -9.785118 2.4541044 1.1104246 -3.7171144 4.7429895 4.3707857 6.8159766 -7.6256022 -6.055976 -1.3244721 -11.027083 -4.081997 -5.4935303 -5.7907367 13.426974 5.545386 -4.568772 -3.105416 -1.5815789 -0.67332536 4.9745684 -0.7920793 -0.40150967 -3.4606724 0.29754353 5.2427764 -5.3921776 1.0835379 3.4570892 1.8255248 -5.4078484 1.9326649 6.341112 0.3903985 -3.925459 2.5038743 -1.2409256 2.0457754 10.779076 3.3058188 2.1824539 -6.9861016 -1.2907811 0.34586477 2.4040065 -0.6104565 1.4265691 2.6154552 4.987569 -2.7011294 3.2785497 7.5264726 2.9016452 4.391499 3.5893183 -0.7659742 4.3705645 6.9568815 0.8493802 2.8076053 -1.3379208 -0.25334325 6.9107423 2.3943496 -1.335096 -2.9726076 -2.535616 1.5925543 6.8220515 -8.96611 -6.499391 -4.267395 -5.3963275 -3.771253 1.2950519 -2.6538224 0.015672818 3.6009324 -2.679682 1.8269609 2.2175941 -2.3533635 -0.30717766 4.28474 1.3765931 1.9171941 1.3435982 -6.4647856 -1.9127457 -6.21595 -6.586428 0.939981 -5.4073577 -2.1117024 3.535587 4.369516 -5.030385 -0.8074721 4.663289 3.0956073 4.6376734 0.1138152 -3.9137716 6.0617213 6.160998 -6.497552 -0.21629202 -6.838699 -4.788504 -0.13201036 -8.43542 3.0952923 -6.6265187 -3.3341477 -1.9365954 -1.656966 7.1636972 2.6067657 0.34967273 -1.6502182 -0.015489548 8.92872 11.913514 -4.0951343 -1.5499779 -0.46404076 -3.4361248 -6.256802 -9.902943 -7.474248 -2.3498092 2.8672602 1.6211702 -6.1220145 -4.5905256 -2.2798612 7.999884 1.8318503 4.6998124 -1.7422314 12.352912 0.7141797 -0.40070176 -10.585073 2.348907 0.030878887 0.33093822 6.720772	Tarocin B is a member of the class of benzimidazoles that is the amide obtained by formal condensation of the carboxy group of 3-(2-cyclohexylbenzimidazol-1-yl)propanoic acid with the amino group of (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of benzimidazoles, a monocarboxylic acid amide and a bridged compound.
152981	0.7279829 3.229655 -2.5256608 -1.780288 -1.3075416 -3.325309 -0.79199207 1.1932861 -1.0180793 0.6331974 0.11955776 -2.3117597 0.18488556 -0.22757623 -1.3892264 -1.2351336 2.1469865 0.9763175 -2.8241227 3.064677 -3.550416 -2.8043864 -2.480428 -3.4265816 -2.4630706 1.5372777 1.6752813 2.8390517 -1.4696608 -2.7699401 -0.66348004 -0.46043777 1.8373106 4.30568 2.764828 2.289843 -0.20560499 1.6768563 0.07318373 3.3220053 -1.9157982 0.7424341 0.34031054 0.1299533 -3.111505 -0.8865454 0.7515807 0.48072812 -0.94502664 1.8099117 2.183872 0.33600706 0.77857196 2.5553663 1.5883778 0.5554535 1.6537592 0.48881173 -1.0783279 -0.7586707 0.3444054 -0.6324715 1.6979555 1.7961845 -2.3852463 1.03353 2.0924716 2.7599196 0.2580726 0.043829054 1.06415 3.5346477 -2.379199 -1.4360151 0.64156806 -3.0748272 -3.23225 1.701354 2.3786168 3.017233 -2.3382373 -4.454103 -0.8614218 4.505967 2.2483857 -2.6521027 -0.00060451776 0.76038575 4.5517263 -2.2723303 -0.057346717 -0.07279022 -1.0644138 3.2454882 -1.5911535 1.9697573 -0.26894668 -1.7209364 -1.5828483 -0.5267566 0.665146 -2.370292 -4.2978067 -1.8722713 2.652594 -0.817623 -2.6873822 -2.046954 -1.756859 4.335655 -2.7052603 -1.6612782 -1.0386326 0.60382366 2.2543256 -2.371693 0.9973148 0.9798845 1.1616683 3.347555 1.0911982 -0.42567047 -3.2651138 -1.7855893 3.1399376 -3.8874242 5.9600263 2.6216676 -0.52032393 4.135867 3.9574368 0.046320826 -3.9212313 2.6616893 5.5063896 0.44463176 2.3727736 1.1179659 6.024957 2.9512134 -0.47101057 -2.3020084 0.8131286 4.566253 2.6452425 -3.0345576 -2.1766014 3.7658076 -2.7581956 -0.10824218 0.5777083 -0.33782336 -3.685502 0.054337382 0.06963614 -1.677496 5.2971807 1.6356888 2.894195 -2.5092084 -5.1786933 0.98714054 -4.78432 -2.0346172 -0.53852713 -4.123368 5.5106397 2.1300368 -2.8088477 -1.3457016 -2.520894 0.92958677 2.4700274 -0.059905052 -0.023355179 -1.8108288 2.3052282 5.3489323 -2.4515288 -0.43440017 2.2878509 -0.1409745 -3.1736155 0.8065655 3.1682048 -0.5315638 -1.0292224 0.9654753 1.2713925 1.8143685 4.9726295 3.2385592 2.6691859 -2.1508162 -2.5913398 1.2160416 3.4799366 1.1639787 0.3138308 -0.754308 -1.4196482 -2.4815726 2.1889408 4.194383 -0.44256797 0.94946206 2.208745 1.0049863 0.81746674 2.9383602 2.062731 1.2580094 0.95518214 -1.2760935 4.2886605 1.1619912 -2.5707357 -2.6346862 -0.21074931 0.8577032 2.1617248 -0.33378226 -2.5618503 0.65835536 -2.5407758 -1.4757016 0.111117266 0.6022427 -3.0633345 0.14325644 -1.217769 -0.48930427 -1.3277036 -1.2832453 1.1499453 1.6558133 2.1433268 0.5402303 0.81096756 -0.5134576 0.9416497 -2.230808 -2.7966425 0.90076506 -0.7287004 -3.2937055 1.472033 0.7557466 -1.1896842 0.049742073 5.6563635 1.505646 -1.0674256 1.5605407 -1.9003048 1.4691801 4.4590836 -2.5568726 0.5258125 -1.5938317 -0.94533753 -3.1053617 -2.6939614 0.29283786 -3.119178 -1.087815 0.85262686 0.7501432 3.2576442 -0.9746348 -1.5991758 0.8729712 1.4506758 3.4679444 2.7056682 -1.9255791 -1.1814778 -1.1024673 -2.6574314 -2.5972676 -5.035899 -1.0166124 0.095280856 0.4226902 2.496742 -3.2483587 -2.0646167 0.43525368 3.6311426 -0.7210411 3.1917448 -2.7861981 4.570813 -0.6741018 -0.91376674 -4.421841 1.586013 -1.4994899 2.4741352 2.6669931	Pyroglutamylglycine is a dipeptide composed of glycine and 5-oxo-L-proline joined by a peptide linkage. It derives from a glycine and a 5-oxo-L-proline.
56927960	0.16363518 2.7462332 -3.3101683 -3.208684 -3.76897 -3.2871437 -2.3800237 2.9587982 0.06287417 2.9501073 4.8137574 -9.598361 -0.617889 6.9350505 1.6533186 -3.292391 5.6209574 -1.0985464 -8.4785185 2.0044508 -3.3895802 -6.3192205 -2.0482287 -5.027103 -1.2295922 2.572769 0.51247424 9.373718 -3.1809983 -8.066118 0.5790626 -3.7664833 -0.008042704 7.19345 4.2370477 3.8671553 -0.92960936 5.178862 -2.6018093 2.8356748 -2.3986704 2.3453786 3.087744 -7.451184 -5.2618947 -1.9810772 2.3958497 0.4359841 1.717246 5.483249 5.108667 -2.5575845 3.8455951 5.86934 1.2666314 1.2787201 -0.5776364 -1.6356136 -1.539062 -1.6681988 0.9193326 -4.6805377 -0.58611226 7.3608513 -3.543686 -1.957591 3.8990064 5.2615504 0.63643104 0.2960112 -0.25655398 3.1706285 -7.2734733 -2.2270694 -0.11227375 -3.0533092 -4.9289303 5.2435675 6.182581 6.4208894 0.49978772 -1.9307148 -0.81668127 6.0051537 1.363841 -2.3616226 -0.37856 -0.7678559 7.5221214 -4.2271357 -1.8024441 0.3848592 0.31649154 1.0347108 -0.051176243 4.3422217 2.2182744 3.2528245 -3.4404893 -1.0644753 -0.38970965 -7.2350082 -5.80846 0.20633548 1.5823066 1.4190946 -1.8848314 -5.311215 -0.49637702 4.9139633 -2.8204079 -0.50491023 -5.675976 -3.103034 3.0910213 -1.8072729 3.4488008 1.7235625 1.7200849 7.468835 3.420025 0.85466534 -2.565565 -0.052241877 5.0437384 -8.808057 8.983938 4.0883446 -0.690078 4.542808 6.523079 -1.2281451 -8.040825 2.0417852 7.5735874 2.4749532 0.3877948 2.893887 9.994482 7.414098 -5.052875 -1.8111329 -3.8410814 2.4535236 6.0581594 -9.770649 -4.706278 3.3133888 -5.5673294 1.3256983 0.36371887 -2.9174998 -13.046753 2.0632923 0.38505232 -1.7756765 5.256094 4.600494 5.7871633 -6.3581357 -5.906664 1.0581515 -4.2178774 -4.204421 0.5287366 -2.244199 7.8462715 5.7619014 -6.1912746 -0.9845283 0.60486686 4.4445434 3.5311592 1.885565 -1.955827 -3.345099 4.390294 7.9328785 -3.6437829 -2.1291265 2.9323444 0.5015936 -5.6736617 -1.2124108 5.179656 -0.6317085 -7.6706696 5.2083597 0.69062847 4.602265 5.6669745 4.286956 -0.044248283 -2.637578 -0.24586931 -1.9993389 3.2901912 1.228173 1.7545907 0.7609637 -1.0055615 -2.199144 1.7752881 6.3008265 -1.988665 0.07103044 2.7655 -2.1681437 3.6057947 2.9777963 -0.4143871 3.1412396 0.442725 -2.9369378 4.174936 0.33597293 -2.2121255 -0.11269683 2.3002841 -1.0956635 1.63381 -2.9542053 -6.7315283 1.3472782 -8.828236 -1.2347527 1.0791931 1.1239116 -1.8139552 0.055199012 4.210487 6.3923345 -2.2405362 -5.6977854 1.2156441 1.5300125 4.4383836 -0.6489491 -1.0958332 -3.3999083 -0.7621795 -0.3873616 -2.2968946 2.1045291 -1.8299326 -3.8678854 2.3941317 2.3853536 -3.8491871 -1.2419728 5.512514 3.7206755 -1.0943509 0.16666271 -1.2661269 1.1859698 4.738451 -1.9140807 -0.08901474 -4.451634 0.081044644 -3.4087014 -5.3216224 1.6778369 -3.820685 1.5809159 1.734083 -1.1631571 2.4396255 -0.963475 0.88786614 -3.4513083 2.1849437 7.4334598 5.3542147 -2.0228102 1.2135006 3.953645 -1.4858541 -3.5130966 -8.576753 -1.0065658 -1.1457416 2.9654036 4.594159 -2.3383129 -2.0285134 0.14741118 7.117181 0.77498615 5.647147 -0.009163931 8.961232 -3.2552707 -1.8363687 -8.426772 1.2262273 -0.83961934 1.1410707 6.0045977	(S,S)-trans-2-ethyl-1-isopropyl-3,3,5-trimethyl-6-succinylindane is an indane derivative in which the indane skeleton is substituted by an ethyl group at C-2, geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6. It is a member of indanes and a 4-oxo monocarboxylic acid.
6918140	4.063486 8.049897 -1.7355168 -4.0949454 -0.27730238 -7.837318 -6.8711066 3.0260074 -2.533417 5.0133886 3.956185 -7.2368402 -2.6576302 5.9011035 0.8284738 0.2064384 4.561093 1.1514897 -11.719201 5.577889 -6.6806593 -6.48386 -3.4927254 -9.276677 -3.777119 4.438184 1.2036816 12.229902 -3.342808 -4.9939547 0.65196764 -2.3297274 1.5774951 6.5119724 6.456127 3.5770686 -1.2533289 7.925719 -4.5845327 1.220519 -5.875771 0.6643101 3.4705217 -2.1916835 -4.324476 -2.596526 3.0039651 -0.7835347 -0.34532297 7.3073487 5.336662 -1.0032073 5.6737204 2.6435943 2.8616343 -0.5175996 0.52668893 0.16901046 -2.8309855 -1.889149 1.2023995 -6.8240414 0.12595785 10.0113945 1.1941572 -2.4275787 0.61654866 0.4136247 1.7336864 -1.6418977 0.5038908 4.5845523 -4.4397964 2.1995256 0.9630521 -1.8644586 -6.077992 9.624424 5.186517 5.1955485 -3.4546728 -4.024521 0.7076767 4.7159624 1.5190539 -5.2194457 3.053391 -0.97056466 12.670887 -5.488021 1.0498108 -1.2342395 1.0726668 -0.38447368 -0.17685236 3.3293905 -1.4241943 -1.3340627 -1.119077 -0.35182506 1.9472436 -3.307909 -8.925931 -4.410813 3.0433607 4.3763995 -4.2412624 -2.4257586 -0.9162744 7.392017 -4.508148 -2.1845076 -2.894843 -1.2697147 7.000871 -5.5803146 0.568134 5.0236516 4.8018293 6.6628575 6.076314 2.1258488 -6.2531004 -1.6719797 6.6521316 -11.607043 9.303838 9.118757 -4.860619 5.2356987 8.0347 -0.24615863 -9.194745 4.8445215 10.774612 1.4551471 2.3413541 1.879459 8.259272 5.4468327 -5.375871 -0.92571354 -0.5669093 5.503309 8.284886 -9.696881 -4.3738685 6.580795 -6.5548873 5.2468114 4.4809375 -1.5109304 -10.178155 1.3897687 -1.6013519 1.1615555 9.205271 5.8433714 8.501961 -4.65848 -11.792489 0.3123367 -5.700576 -5.7003026 1.3993233 -3.7110367 11.260897 6.2215953 -5.6594796 1.0477929 0.4869324 5.2852044 3.4913943 -0.30498338 -0.6309657 -0.45531136 7.773834 7.707654 -6.780109 -3.5109212 3.9360096 1.188237 -8.319838 0.49108815 6.784084 1.2929528 -2.1083295 -0.6592015 2.1442132 5.8345423 4.6531124 7.026264 0.32553667 -1.5870047 -2.8976278 3.0829368 3.714549 3.483455 1.948315 1.5741353 0.37356558 -3.772642 3.968552 5.4657865 4.3870425 0.056558803 -0.62634385 -1.2467016 2.2417798 4.185648 0.034477174 2.3957524 0.816926 -4.8755684 3.1589918 2.4955738 -2.84313 -3.1685936 2.2242587 -4.3419847 1.5732728 -1.9161017 -4.9440174 2.6613922 -11.125226 -2.5596652 -2.2663574 0.78461224 -2.7754464 1.2882397 3.1507874 3.0384617 0.63749987 -2.8562982 0.07694895 1.6621654 6.17079 1.7223494 -3.8213563 -3.4579382 -1.0705138 -4.366454 -1.9315636 0.55578685 2.6983695 -0.95978475 1.5150096 0.81941223 -2.469206 0.63795817 5.1505694 3.739261 0.35789436 2.3375218 -0.6272153 -0.4614181 7.0725894 -7.1303234 -3.9501832 -2.8572311 -0.77568406 -4.0695786 -3.0341806 -0.40570346 -2.7592697 -0.68682766 0.7977435 -4.6551094 5.2831106 0.048516214 -1.1665063 -1.6941956 0.6287863 4.401754 10.000059 2.1046247 -1.3601054 -2.9149292 0.34751552 -2.8829527 -7.9822392 -5.115016 -2.7289784 1.7120154 6.2243013 -5.22132 -0.68362045 -2.6282287 9.182751 2.124868 3.6427488 -0.80569595 12.359129 -3.7793522 0.3514672 -10.841055 2.3845572 -1.7336155 4.5849624 7.8181252	Treprostinil is a carboxylic acid and a carbotricyclic compound. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an antihypertensive agent, a cardiovascular drug, a vitamin K antagonist and a human blood serum metabolite.
51040684	0.13371448 3.3367248 -3.473864 -3.7679427 -5.074921 -6.1669893 -5.098324 3.1772072 -1.1990075 5.8765025 9.344866 -6.231634 4.364296 15.162091 7.0052176 -0.6327472 12.767665 -0.14195438 -14.95825 2.4525614 -3.7500913 -7.306391 -0.9939229 -9.648192 -2.3763773 -3.5742793 2.8505588 16.03698 -4.300021 -1.290171 -0.39937904 -0.44470933 5.7831683 6.5870156 4.9440913 4.302958 4.308536 2.8305733 -0.6563795 -3.616819 0.645215 -0.10321906 1.2669151 -9.653012 0.8142159 -4.345272 9.074382 -5.7716703 2.4312882 8.019422 7.8144717 -1.4815516 7.639157 6.168063 0.4675414 6.3898973 -8.077789 -3.5278835 -3.065246 -2.8337514 0.57345396 -3.2815416 -2.8367307 8.114643 -1.6106341 -2.1197145 3.6974669 2.7865117 1.9333677 3.9151065 4.7951055 1.4691417 -4.999281 2.2302206 -0.34866002 -3.7477434 -10.277427 10.441411 11.398636 5.357559 -0.60869634 -2.6795974 0.6623477 1.9804994 2.155196 -3.2619972 -0.58385825 -5.359581 10.670435 -3.7853396 -2.0975044 -4.5057206 2.1637573 1.846438 0.9602303 2.8668377 3.3736112 2.4195318 -3.1816192 -0.09929226 3.152684 -9.011099 -8.971558 -2.4835043 3.5332863 3.766639 -2.7368548 -2.1666052 4.3343334 0.18235517 -5.388956 -3.703324 -6.7602425 -3.9800107 3.9001572 -6.498267 -0.8438276 -2.1289797 4.906265 10.509785 5.0957737 0.48723283 -1.142756 -2.668396 7.86874 -11.312602 7.1918383 5.1469345 -5.164017 6.916003 3.3052213 -1.7638705 -13.180021 0.9868543 13.274661 5.4868217 -2.352655 0.088323236 8.814601 11.0716095 -8.3145485 -3.4116778 -0.75430095 8.322103 10.524342 -13.837942 -3.8723688 1.2076459 -12.514818 3.1067283 4.487447 -4.768225 -20.185501 7.5327005 -0.9742514 0.29278013 5.032213 5.5222006 3.078774 -9.3521385 -5.026455 4.0564566 -2.1791968 -6.9932637 4.348355 -0.6235566 10.469169 8.959668 -3.9930842 -6.3706164 -1.0108865 6.344606 4.836399 -2.0506308 -0.049337596 -3.7795835 7.145851 4.4670396 -3.8662157 5.3171496 6.25125 -3.703021 -9.925622 -4.0825944 6.23247 -4.249804 -8.918958 2.4694884 0.58419555 1.7705194 4.7822285 2.837652 2.5728993 -0.6956619 -3.951554 2.76133 6.628662 -5.371843 0.80894035 2.0345907 2.824888 -9.302139 4.938812 4.2112484 -3.6657844 -0.27261537 -1.4527385 -6.122463 6.1861095 0.32180646 -1.4345562 8.732168 0.25840893 -4.1589456 4.856863 1.756523 1.2156836 2.3755474 2.043548 -1.8375871 4.141449 -5.4557986 -6.0966997 1.6525385 -10.419914 -1.4301881 3.9138596 -1.9460373 2.7115662 -3.7489693 5.6926494 8.070282 5.207163 -4.110796 -2.1523178 -0.09716766 -1.1919297 -1.1743461 -0.6431817 -7.238225 0.90917796 -4.9200716 -3.8437304 -3.4490228 0.63582355 1.0976027 2.7601695 -0.08560498 -3.2481523 2.2939675 2.4762619 10.65642 3.604779 2.4398963 -3.384881 -1.9308851 5.2497516 -9.69561 0.41428813 -3.8078616 -1.9954624 -5.424652 -8.212723 -0.3165515 -10.665419 2.5377514 3.558572 2.3362234 3.7555416 5.060817 2.347909 -4.753369 1.4739891 13.02317 7.0307827 -3.9288998 3.4745188 9.514661 2.6477818 -2.0345435 -18.278664 -3.7382865 -10.933346 5.8485284 6.9135118 -7.415502 -0.655769 -2.0292337 12.551114 4.976468 2.8671331 2.4895792 11.718105 -0.26350164 0.22218283 -7.3014197 4.2449117 -0.041333243 2.384694 4.4638777	(-)-(2S)-5,7,2'-trihydroxy-5'-(1''',1'''-dimethylallyl)-8-prenylflavanone is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2', a prenyl group at position 8 and a dimethylallyl group at position 5'. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite.
86289473	4.421477 7.9752846 2.0262835 -6.1175246 -2.5915987 -7.6515265 -5.802542 1.3846657 -8.833516 7.455265 12.4092045 -6.920353 5.3836365 4.080977 2.5005043 -4.2826486 5.836893 5.994286 -13.245173 4.3027115 -2.302986 -2.6860783 0.06595075 -9.625671 -6.2313204 5.0104127 3.5520797 13.9702425 -6.090102 -6.165159 -1.0633532 -5.1446357 -4.052361 5.7815585 13.002587 7.8055286 -1.3761878 8.443012 0.26910338 5.4832044 1.9975779 -7.265885 -1.2055073 -1.750457 -7.9002624 1.6758525 -0.81434375 1.1901716 -2.3163025 3.3630607 7.731014 5.009899 6.1290016 5.6516 2.0384073 -4.8012943 -1.84408 0.37149227 0.8926393 -5.359152 -0.20993404 -9.041937 -2.1314318 11.6571 3.0662315 -0.62764335 2.094163 0.388234 6.4941106 -9.046762 4.9432197 -0.5431441 -6.282048 2.8499258 -1.223935 2.3948307 -6.7370677 9.511352 3.295995 4.484152 -4.940936 -0.19538943 1.4478416 10.801492 2.535798 -1.3998587 -2.598787 -0.7837621 11.037638 -6.9508305 3.1517868 3.7030654 8.48244 -1.6463045 -1.6997719 0.6268178 0.12070275 0.5073028 2.4485493 2.7086148 4.3510337 0.421177 -6.18653 -2.5706131 -6.826004 6.6821284 -1.3283386 -1.0444562 4.726123 8.536428 -6.316156 0.019118294 -12.231322 -4.6390142 -1.2189143 2.554005 -7.1565013 6.29221 5.9891753 8.925868 14.084129 0.42415157 3.0883336 1.4295396 9.022154 -19.958487 9.58688 11.909877 -4.419004 9.991868 10.281168 -6.7253666 -4.6930804 3.5618076 7.9866366 -5.502197 2.307574 2.0778217 12.225675 4.7303586 -4.5451226 0.77832866 2.7965841 4.5618963 9.643333 -15.161642 -4.516425 8.63076 -7.6152062 -0.88051623 -1.1444651 -1.4627948 -9.962091 3.3892627 -1.2890958 1.8412204 -0.3405614 9.764792 15.213655 -2.9188302 -12.063025 6.6876435 -0.80604124 -6.0095053 8.6654005 0.7191487 4.1176558 11.232008 -4.7031674 5.8889046 1.310723 10.136055 -2.3845353 4.0569367 -1.9680732 2.614624 13.964174 4.5302806 -7.4264116 -6.4865937 2.4392922 2.454692 -6.6998243 -0.61706144 6.865037 3.296954 -6.2214603 -1.2530967 4.6912813 7.1480923 2.5783606 11.90899 2.2786677 -4.0476313 3.3570771 5.890139 8.0076685 3.6605034 6.6839595 2.4594588 -0.32236904 2.4044368 2.96969 0.0797822 4.6255846 -4.395105 0.9955389 -4.448672 3.7692266 -1.9207516 -3.4859695 2.3853307 6.21766 -9.982739 3.5197492 -3.4102075 -0.18938401 -5.8503823 7.0833993 -3.5618134 -2.5199327 9.147787 -4.8281517 4.710617 -15.761978 4.257397 -7.607545 0.358234 -4.537346 5.819993 6.2450953 2.8869462 -0.73345613 -5.92892 3.5543385 -0.7901331 8.9518 -4.4031816 -8.278002 -7.8697367 -3.0973015 -1.1239808 1.9440936 -4.1458173 -0.5472897 5.4427752 -2.2041214 -1.1044341 -4.416493 10.184889 7.8248773 1.6056864 -0.8537796 1.1174675 4.2625256 -4.836142 9.089414 -2.164422 -8.576371 -4.5793176 4.49148 -6.4110503 -3.3724258 -3.575167 3.862863 2.7570934 7.5615854 -3.1302285 8.157045 -3.0573606 -5.6332874 -3.0097485 0.82166034 2.942739 -0.33693364 12.183479 -0.6961152 1.724746 7.6571703 -5.2459173 -8.951781 6.151874 -5.932004 2.089226 8.527309 7.144098 1.7427456 -3.9475071 8.319384 6.446866 6.184433 2.6707697 5.8084188 -1.8029398 2.978818 -1.5830559 1.8914776 1.9697236 2.7663827 3.2738056	8(R)-HPETE methyl ester is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(R)-HPETE with methanol. It derives from an icosa-5,9,11,14-tetraenoic acid.
72193794	7.8660803 23.9208 5.362263 -12.1074095 8.8219185 -28.164173 -4.744246 19.662354 0.36163276 16.461987 19.04306 -21.144749 -0.016519904 6.51713 4.774028 -10.8931675 6.502827 4.7044415 -40.797676 13.883534 -23.438883 -20.424011 -17.967575 -27.462078 -18.608871 13.481101 5.060027 25.64121 -12.072029 -17.975073 1.2787143 -4.0929785 1.9455627 20.52928 26.050991 13.284538 -0.3548498 30.431734 -2.4838204 8.918898 -13.649244 -7.339395 -6.1722136 -9.097546 -27.780973 0.4328826 4.8499045 3.301139 -2.793533 16.058304 25.639414 3.7925866 17.409624 15.31506 21.562485 -12.268388 3.9408023 -0.8563614 -6.95344 -16.636152 3.3887467 -22.31119 12.65636 27.98811 0.89417005 -0.56315947 5.222297 0.18630475 8.044171 1.0692017 0.97381854 5.567045 -24.531544 14.937691 -2.4500165 4.6260114 -18.03399 15.312996 7.6274595 7.6015267 -14.984577 -9.903053 0.6846876 15.863999 3.8094049 -4.041999 15.48066 8.458011 27.278164 -15.848879 -2.116136 3.5995834 13.209342 1.7381334 -5.4491816 -1.6390623 14.298281 -2.7868288 10.530149 9.754974 15.033536 13.302738 -16.612743 -3.1612613 -8.005573 2.710818 2.0676274 2.8027942 10.923206 29.552563 -22.216143 0.7236877 -20.01486 -4.47758 14.3521805 -3.9199898 -5.523444 6.5590816 18.786406 22.1341 27.65934 2.635666 -29.694822 -0.5963841 14.716045 -34.61502 34.31643 25.324678 -5.2133865 26.237892 23.644655 -5.8724513 -21.061058 22.438992 32.712666 -3.9663625 11.24306 2.853371 38.404266 15.488266 -8.164183 -4.5941725 5.276909 20.878069 36.461594 -36.116737 -11.086884 35.034473 -31.558691 4.941551 18.149944 -0.64873636 -30.207327 7.446026 -12.300578 9.289645 24.371477 29.868423 36.636295 -12.52814 -22.59972 3.7896729 -26.532171 -16.143768 15.7257185 -9.420169 34.638912 19.864697 -18.814209 4.360393 9.599074 19.690989 11.344166 -5.4585853 -0.7919371 -6.1781416 36.174496 13.288286 -13.412571 -15.506089 2.336806 -1.2363926 -10.852265 -0.98918504 22.241055 6.2788353 -4.189791 -4.3602777 8.678866 6.7236614 17.129517 23.33199 0.33735013 -5.667034 -4.5823903 10.341848 4.0791736 2.3188872 2.5026047 -0.2516203 -12.941185 -10.708775 15.344587 17.675228 5.463695 -4.297504 2.8277485 -4.638744 12.753736 13.052627 1.1407193 4.794838 5.551643 -5.22045 1.2013321 10.044849 -11.206434 6.2345076 20.245394 -6.115215 -7.136965 -2.21883 -11.757756 12.576028 -33.440884 -7.633233 -11.591022 2.087301 -4.138449 5.4867983 0.3718319 14.220361 -11.068445 -9.311858 0.6452346 1.693507 27.78244 -3.9539907 -8.163399 -5.714587 4.252004 -2.7519057 1.8800795 -7.732553 15.539083 2.3634074 2.1809244 -11.453979 -8.061886 6.9322753 20.279526 7.3421435 4.1988926 3.910009 -1.4449484 4.7444477 11.042758 -27.105871 -12.154351 -6.003538 -1.6412063 -14.584273 -5.4699597 -6.522262 11.316822 -3.2028053 10.44573 -3.5754209 16.269783 -9.315713 -4.6845746 1.8941756 12.144177 -0.6578102 22.251749 16.766426 -7.3092575 -16.645077 7.238963 -2.6462948 -4.085711 -6.0424714 -10.643406 -0.9043666 20.253569 -5.4788704 1.2123537 -7.5816727 14.944538 0.2256639 20.081285 -2.2039566 19.977703 -6.6843605 5.524531 -23.814213 2.9655924 8.419149 9.700219 11.696524	(3R,15Z)-3-hydroxytetracosenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,15Z)-3-hydroxytetracosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,15Z)-3-hydroxytetracosenoyl-CoA(4-).
3440	-2.445663 4.5455875 -3.4504724 -3.2626922 2.269141 -6.131122 -7.1947126 4.5537434 -1.5348614 1.3030393 5.385176 -6.353906 -1.3541536 3.9419913 4.3920426 -3.2938871 2.4974935 -1.0725877 -11.26552 5.0520186 -6.375638 -5.745704 -0.6718518 -6.1384335 0.40493459 -0.28080904 -0.034811754 4.6556954 -3.7607126 -5.2966037 -1.8968228 -2.0603383 4.127851 6.9355297 -0.14170009 7.0444655 0.6929471 5.03672 0.42629704 0.091663584 -3.5512557 1.129592 1.2238622 -3.4361196 -2.4963908 -1.7911426 7.6088786 -4.551416 -3.146296 6.3994064 5.871167 1.7085913 5.8851147 4.0847015 -0.17819177 1.945786 -4.541952 -3.0794919 -4.7564654 -2.1459806 1.8674294 -1.1745766 0.52815837 1.3748888 -3.9489036 2.6978247 2.570378 4.199553 -0.94870234 3.5378797 2.7281482 1.7035167 -2.3674242 -0.32200044 -3.9255939 -1.9689517 -4.699059 6.352108 8.330122 8.615251 1.5640523 -4.6360774 0.086388364 1.684839 0.4525616 -1.6840267 -2.7519205 1.4687979 7.534049 -1.2829256 -2.4112666 -4.642846 -1.1238382 2.8025525 0.071006134 1.0094285 3.003697 -1.6063238 -5.751599 2.5066369 -2.409455 -2.7755828 -6.9266477 -0.7300713 3.4412072 -0.28696078 -0.036873378 -4.2975216 2.1425653 1.0287607 -5.968732 -2.1063023 -2.966036 -2.630073 4.7322793 -2.3514857 3.0976722 2.5262375 -0.84278417 8.702736 4.2703834 -3.6492114 -5.5174236 -3.9637434 6.4423027 -4.47849 7.6234484 2.5615077 -1.3456024 2.9544878 5.6144967 -0.7930584 -5.514318 6.0495133 6.5773516 2.1725569 -0.76133674 -5.3382945 3.8229601 6.4733877 -2.2588463 -2.6671011 -1.4609238 2.1454425 8.764615 -6.7752132 -3.6511924 4.4678535 -6.7298756 -0.387183 8.339661 -4.3654194 -6.2273293 0.02820689 -0.79342645 0.20299675 6.742487 -0.6278934 0.4630892 -5.82797 -2.0871453 -2.155635 -5.503285 -0.9918227 6.388635 -5.0587854 9.454045 4.0443363 -5.251355 -3.756936 0.1312132 -1.4731134 8.265822 -2.3428423 2.5683503 -1.5064414 5.860043 2.0067973 -4.2044125 -0.48760957 5.077444 0.5678872 -5.0927024 -1.8623154 3.7955072 2.8484876 -4.439572 3.0050793 0.52318275 0.46856296 7.2555547 -0.3730654 1.1063448 0.7543776 -5.208869 -3.5569894 3.5781221 -0.682219 -1.3563986 -2.9302497 -2.2368083 -9.912764 3.0927384 5.676425 -0.727879 1.4917016 0.4760991 -1.1156886 5.980027 4.2854786 -4.577536 7.305964 2.0164437 1.1721315 5.917293 0.82787114 -2.7195055 1.6770322 -2.457513 -2.4514768 1.1556232 -6.6357965 -8.431801 -1.3626022 -5.277254 -1.2198492 6.1858554 -3.3533185 2.9192965 -3.1612608 1.5055386 10.496399 0.84935147 -1.4615864 -2.5228279 1.6664864 0.39942947 1.2583302 0.12726657 0.6166996 1.2396951 -5.4459825 -3.785287 2.019338 -2.000126 -2.7536194 6.7384353 -0.114537194 -4.3281617 1.0806218 2.6372151 4.8156915 5.0230494 -1.0607651 -7.0708838 -0.58688587 4.631906 -4.23459 1.9220544 -6.624922 0.55130225 -4.3443084 -2.1055903 4.904129 -5.5505414 -2.395594 -1.225964 3.1124787 1.0627971 4.905244 2.1754222 -1.9068944 2.973921 9.049802 10.854504 -5.5672774 2.512381 3.463003 0.79185086 -0.339082 -8.210552 -5.409028 -2.4851842 6.430918 6.477511 -3.841993 4.740821 -0.55259025 5.4515786 -1.6421715 4.996619 -0.32208896 5.2866106 -2.9956822 3.0380487 -4.03926 2.0291703 2.424039 0.9003258 4.387586	Furosemide is a chlorobenzoic acid that is 4-chlorobenzoic acid substituted by a (furan-2-ylmethyl)amino and a sulfamoyl group at position 2 and 5 respectively. It is a diuretic used in the treatment of congestive heart failure. It has a role as a xenobiotic, an environmental contaminant and a loop diuretic. It is a sulfonamide, a chlorobenzoic acid and a member of furans.
44626398	4.3950577 11.301763 4.62922 -16.709024 4.7691574 -15.709501 -5.639499 12.345775 -9.394286 7.571885 11.046086 -20.2884 -2.0961313 -4.1586246 -2.8963978 -7.063394 -3.106523 7.4865394 -26.835262 2.4908867 -15.866272 -15.060946 -2.9748526 -28.958445 -8.186346 19.720856 4.3041177 17.13761 -10.341765 -13.33654 4.431664 -10.98303 -0.39196545 16.399286 19.274796 12.556318 -12.773946 31.105167 -6.028381 15.8023615 -11.081337 -19.350565 -1.7418755 -3.1286297 -20.860138 -0.24190149 -5.68234 9.46547 -2.5769892 22.490631 17.01368 6.904649 14.880625 10.455641 15.510095 -14.005187 4.769455 2.9364016 0.16952568 -7.0272975 -1.6178762 -24.725927 6.2958937 27.87127 10.673386 0.2634692 -0.6072388 -0.5723075 2.7075255 -7.1911216 -1.3466513 -1.1937335 -12.849177 13.92856 -4.475257 -1.0912678 -5.94842 14.283295 2.6614935 4.0263076 -18.964727 -8.249291 -0.0017575026 16.218327 6.8563566 -4.214673 11.722336 6.279436 28.130508 -11.97976 5.690544 11.91393 9.978663 -0.77724624 3.3119583 -0.9789835 4.6415496 1.2079014 9.514827 15.133048 14.710022 10.129954 -15.162126 -2.506262 -10.886795 9.964308 0.8272591 6.7701654 6.5941176 19.911474 -13.469894 11.533238 -13.300999 -3.3617969 9.0429125 -8.258171 -3.4472382 11.438425 15.402073 22.45292 24.928518 9.322482 -20.721626 -2.4367933 9.16887 -33.15142 18.816557 24.736034 -3.1422732 14.744596 23.93522 -10.628607 -12.646099 13.785757 21.030993 -6.23875 10.536403 3.4253554 32.057343 1.3010547 -16.352688 1.8568431 3.1518612 11.6425085 28.363853 -31.540699 -13.920081 26.7454 -20.828693 4.1683345 10.553957 1.5214794 -16.668285 8.271494 -11.183156 8.280092 19.965368 22.934275 34.31372 -4.129725 -25.753395 3.509178 -16.081377 -16.024803 16.551165 2.4103193 21.479593 20.361141 -12.158951 13.779087 9.206167 21.858055 -0.35373858 -0.19333066 -6.196804 -0.73960674 31.285013 16.555006 -28.865576 -28.949587 -0.5826958 3.0386262 -13.253502 5.952427 15.848295 7.880132 -0.60092366 -3.1657214 12.331705 19.3428 7.2444534 27.350641 -6.2752547 -1.0752649 -0.9684087 6.6333303 0.98712957 15.919567 11.6632 2.9915855 -11.644243 -1.9129286 9.684895 10.321337 5.5826097 -16.670477 0.4751856 1.9731685 0.8044031 3.8907022 -4.778832 -1.8781576 8.369258 -17.823137 -1.2722678 2.842195 -17.087048 -2.8998885 17.538765 -10.509207 -6.850482 9.754406 -9.650134 12.264144 -36.954487 0.44665372 -13.247235 1.2492168 -13.701629 17.670107 -1.500565 3.171319 -12.4346695 -6.5641856 1.3185166 0.4425351 25.542715 2.4415057 -10.891616 1.5712872 -3.7260828 -8.178779 6.807284 -5.2466974 12.025816 8.886854 4.4588513 -8.315186 -9.133019 14.710819 14.136267 -0.732642 -4.027959 9.409629 4.171769 -3.8704767 12.837592 -20.015535 -15.748697 -5.857225 0.93872565 -12.831264 -1.5534871 -8.233124 11.129046 -0.7072612 4.6145387 -12.6866865 20.77107 -6.8012977 -10.549476 -8.335361 0.21790579 3.5868945 7.72346 25.548431 -9.708613 -12.034391 16.901329 -6.811703 -9.936243 -4.8638225 -3.9533617 -4.635304 22.750473 4.5475664 -0.41805387 -1.0974028 17.34651 12.831598 17.532837 1.2111433 19.878212 -2.1694322 5.892784 -22.557838 11.472606 -1.8979483 12.335866 12.35652	HS44 is an N-acyl-1-deoxy-4-hydroxysphinganine in which the acyl group on nitrogen is hexacosanoyl and in which C-1 is substituted by a cyclitolic [(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl] amino group. It is a synthetic analogue of the CD1d-presented agonist alpha-galactosylceramide. It has a role as an epitope. It is an amino cyclitol and a N-acyl-1-deoxy-4-hydroxysphinganine.
24755554	-3.2034588 9.400638 -3.6239784 -7.997677 3.447735 -11.252421 -10.954229 4.7664733 -6.7586465 0.19952217 10.109565 -9.61926 1.4248221 7.702156 4.694832 -2.5456996 1.8863046 0.9648356 -15.492039 7.836555 -9.769342 -3.979867 0.8823874 -11.2583885 0.0806262 -1.2452372 -0.948295 9.716083 -2.8003304 -6.8854027 -2.08885 -3.9405205 6.9384766 6.46709 -1.9687676 9.049024 4.9513235 3.1861799 1.9378419 2.292195 -5.726495 2.7514975 2.0135438 -7.347185 -5.2677197 -5.7072973 11.624043 -6.716771 -2.7767212 6.353476 10.735692 3.3094923 6.13498 5.9082003 0.5853565 0.14742322 -5.301937 -5.863062 -8.651091 0.050778367 -1.3291868 0.20536053 1.0387087 4.4767084 -4.0671926 4.985578 0.530766 1.8054943 -1.7214952 5.759212 1.0846732 6.658324 -4.0758734 0.9951082 -5.1921124 -0.2752386 -5.4833093 7.444255 9.231209 11.442447 1.9403207 -6.4640303 1.577987 -0.6216479 -2.037198 -3.0405335 0.4284246 -0.1663795 11.220511 -1.1679688 -2.2478774 -10.336977 -1.1970271 4.4398913 1.5068756 2.5571208 -0.8668374 0.19103539 -12.006334 1.4555726 -1.0579318 -3.6230574 -9.423777 -5.7089424 4.193445 0.28973144 0.15335874 -5.6191115 1.6246628 3.4878292 -4.2808895 -9.241973 -7.954737 -3.3557744 7.452778 -6.193366 6.990336 5.152178 0.3632095 7.560659 2.983222 -4.9926276 -8.751174 -2.9099615 12.51693 -8.274676 9.212797 10.270718 0.22492197 0.3680833 9.305159 0.9121033 -13.31928 6.8204184 10.245837 5.494807 -4.8625712 -8.4786215 4.638132 4.9236226 -1.7616085 -1.7427522 -0.45544025 6.1108375 15.153767 -12.923033 -2.4646764 3.6552467 -11.104506 2.1127121 13.847377 -7.1819415 -16.184826 2.5573654 -1.5307579 -0.18678853 7.8967543 -0.2917269 0.30431145 -11.3621 -2.7509995 -2.4662418 -7.4706535 -5.2332945 7.4520903 -7.6292763 18.741549 6.282171 -5.9445558 -5.140037 -2.275789 -1.8213735 11.315947 -2.247306 5.4614697 -7.4826717 9.242913 -1.77897 -10.978907 -3.1067355 12.397625 -0.6573153 -8.063949 -0.95075303 8.625312 3.0674834 -11.653942 5.261356 -2.6867273 0.69875306 14.66943 -1.9457679 -0.7341264 -5.7775493 -9.083707 -4.4780416 4.302963 -1.248848 -1.544251 -3.4788146 0.8318385 -15.423838 3.251522 4.326266 0.23907216 1.383048 0.62394756 -1.412835 11.0390215 4.566977 -4.4250345 11.16617 5.0764127 4.207459 8.787729 4.2495446 -7.7155414 3.6043527 -1.2548001 -3.3490047 5.788469 -13.796326 -12.110153 -3.5822444 -11.466086 1.7603734 9.943606 -6.426699 1.3928713 -3.601034 4.4518437 14.74144 1.2873839 -4.324002 -3.6108513 1.7375338 -1.0298187 1.3681154 0.34158653 3.2494717 1.6721153 -8.259812 -3.6185598 1.3097281 -1.7839847 -5.0688524 6.179338 0.38433307 -9.210319 3.7246761 3.1074514 9.939229 6.869479 -2.1603944 -10.097434 -1.007428 8.28865 -5.368439 3.1958628 -9.521348 -1.6105554 -4.350796 -7.330078 5.8749185 -9.705838 -1.8196142 -3.7567868 2.9465446 2.7106986 5.6270447 3.7692502 -3.668021 3.5561702 13.606741 18.257381 -9.403862 4.4080415 8.342422 -2.3189542 -0.42903525 -12.403289 -11.397148 -6.9687667 11.975019 5.7131743 -1.311103 8.510775 -2.531381 5.937446 -4.4361444 5.3396387 2.3842108 8.335379 -7.0077252 3.8326395 -5.056142 2.3916874 3.266989 0.8315606 5.5329647	N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine is an N-acyl amino acid that is alanine substituted by a 2,6-dichlorobenzoyl group at the N and a 2-phenoxy-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a non-proteinogenic amino acid derivative, an aromatic ether and a N-acyl-amino acid. It contains a 2,6-dichlorobenzoyl group.
5288980	-0.50113374 1.0082529 -1.2880131 -0.48935354 -1.3032981 -2.0270627 -1.1611093 0.8126397 -1.7808161 2.2854078 1.2843957 -1.8738041 0.11532041 -1.0181829 0.8223674 -1.2025981 0.28233615 -0.66591275 -3.0708127 0.8496026 -0.63225603 -1.2458138 -1.0921692 -2.111349 -0.60651535 0.42255092 1.1316942 1.5883503 -0.40359557 -2.769719 -0.8453715 -0.55074716 0.37848857 1.9573207 1.1894387 1.2138505 0.0048532635 1.1156495 1.1846685 1.3156068 -1.0133675 1.1512595 -0.38740858 -0.39264244 -1.630318 0.6453856 0.31933343 -0.28361475 -1.0455117 1.4225509 1.6880505 -0.089670464 0.38441992 0.9682222 1.2346715 0.54075885 -0.4318205 -0.8623538 -0.021225652 -1.01795 1.1614922 -0.40862837 0.8625507 0.79449755 -2.6822941 1.1344533 1.2957441 0.32990956 0.095432214 0.4886486 1.5009334 2.2697577 -2.477939 -0.18945023 -0.8815419 -0.9405876 -1.9514413 -0.4396998 0.5848742 1.3159289 -1.1508981 -1.5316184 -1.2590854 1.6375153 1.4205929 -1.3920169 -0.59266156 0.24447052 0.40336096 0.29956195 -0.035668217 -0.39821973 0.5238428 1.6042674 -0.13393867 0.30228242 0.8203375 -2.1280773 -0.9153768 -0.76956946 0.7708776 -0.48735768 -1.2677512 -0.8889654 0.17326826 -0.32278222 -0.8545108 0.06433727 -0.41600636 1.693222 -0.1763438 -0.24347925 -1.774721 -0.6309234 0.36738926 -0.64493066 1.5176988 1.8703743 -0.5689852 2.1137412 -0.18687445 -0.790495 0.5149324 -0.04404512 -0.6563718 -1.0114882 2.4920368 2.156656 -0.36092094 1.4375546 1.9670166 0.09204091 -2.7606075 1.9337691 1.5975523 -0.15939118 -0.4955632 0.22999683 3.7915785 1.3798748 -0.98310393 -0.26266676 -0.17208387 1.7551564 2.4265351 -3.1646383 -1.6922147 1.271808 -0.91188926 0.82444805 0.11813918 -0.2027889 -1.1688986 0.37408397 0.6572585 -0.14715022 2.498253 0.96013546 1.6023431 -1.198965 -2.370897 -0.1836818 -0.055216737 -0.9783996 0.29782587 -1.7651746 2.6468563 1.9933773 -2.1700702 0.4995229 -0.055132866 0.9177332 0.83077514 0.6527715 0.17735673 -0.2145485 2.4021208 2.1499913 -1.1918274 -1.7966495 1.8642197 -1.0053684 -2.212102 0.51617944 0.87056744 0.6624685 -2.167049 0.15103468 -0.1600633 0.08081737 2.4076128 1.7145302 1.0006776 -0.3890979 -0.5548573 0.34441143 2.069188 0.63920856 0.9160559 0.12837672 -0.75623477 -0.5036698 -0.0007749945 1.7932544 -0.7136508 -0.31823444 1.3684227 -0.5011222 0.844586 1.1103717 -0.13143948 1.2690575 0.94067454 -0.5166601 3.0570595 0.52236867 -1.4312335 -0.08624382 0.8342715 0.7574685 0.34448 0.6614798 -1.4693784 0.73488307 -2.1506214 1.1584327 -0.8054838 1.3503782 -0.6796881 1.0548501 0.30558807 1.3571334 -2.040119 -0.35287607 0.3993535 0.5670224 -0.053869113 -0.021197751 -1.5480404 -1.0118619 0.88142574 0.32178175 -0.80234504 0.31774232 -0.63937575 -1.2656938 0.6039508 -0.024498269 -1.5712467 0.033187483 2.2755668 0.32404977 0.50503737 1.4022119 -0.17558596 0.2336534 0.4835628 -0.9112176 0.20310968 -0.8956963 -0.262683 -1.9692388 -0.67057323 -0.39232183 -0.7736354 0.69621205 1.0617361 0.5914218 0.9224341 -0.9074682 -1.5613611 0.2891886 0.9988436 1.5809625 0.6875994 -0.5089976 -0.91768384 0.05883421 -0.51797783 -0.04070531 -0.94583064 0.6887897 0.9218804 -0.92709523 0.60397613 -1.2570523 -0.05300568 0.5031848 0.6470676 0.59682554 2.2753985 -1.2966524 0.67427206 -1.1573849 -0.5756487 -2.062605 0.41672975 0.17353392 2.4018695 0.8922843	2-iminiopropionate is a zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of 2-iminopropionic acid. It is a conjugate acid of a 2-iminopropanoate. It is a tautomer of a 2-aminoacrylic acid, a 2-ammonioprop-2-enoate and a 2-iminopropionic acid.
91851905	-4.5228276 7.4543695 3.1981745 -0.8151147 0.20091583 -22.875017 3.125913 -1.932241 14.007796 5.069856 -1.0741476 -5.2264876 -12.337274 9.2794895 6.3349504 -1.5094205 7.303737 -10.759476 -28.718567 12.685288 -7.3940687 -19.414255 -12.449897 -4.6798253 -10.433669 3.0355384 2.106162 7.3126316 2.6850765 -7.661047 3.3402476 -2.0635064 2.890645 10.384988 20.637726 -0.06912643 -6.1389923 11.618107 1.8581586 0.1988101 -12.736827 4.946058 -2.537532 0.4550513 -3.3080146 -1.2126367 -1.353818 7.4033737 -0.34357944 25.003233 8.167677 -3.7515247 12.227062 0.2887454 18.87241 1.259654 -5.300613 12.390088 -4.3316207 -1.3846494 5.3066835 -8.141474 1.4913876 6.6017036 -7.658768 0.37597916 5.546521 5.9896803 -0.89191663 -9.442382 0.6000974 4.842042 -14.195111 5.2464995 0.12044555 -8.359336 -20.866709 12.780352 0.06355539 3.6932285 -13.135961 -7.8923187 -6.269923 4.187976 6.669301 -3.4261024 9.873543 1.4207762 8.918749 -3.920546 -2.7032468 -0.14145502 -0.74521494 4.2863054 -2.8429234 -4.515446 9.646807 3.7344453 1.7696357 -5.1520023 11.761613 -2.6783714 -15.491855 -0.28661793 12.344951 5.147165 -2.3098989 0.88878155 0.9112567 5.9069767 -9.757319 7.3550754 4.2589884 -2.0911553 16.76327 -11.812022 -3.5759473 6.8998346 11.902965 8.678526 10.136968 4.0283976 -11.692463 -4.773657 7.6477656 -22.936796 20.086773 8.9642515 -15.91259 9.488146 -0.44691086 4.928065 -15.810621 19.93835 24.704037 5.0246754 5.3755937 -4.533888 18.08837 16.762003 -9.190038 -0.72753924 3.3374963 4.354952 24.03408 -7.495085 -9.262297 18.47065 -15.445952 1.7136288 9.441914 4.8794103 -11.305262 5.527218 -0.21173152 4.9819093 21.494087 10.180228 22.427809 -6.535528 -21.260374 2.3993971 -9.581394 -0.2360008 6.191155 -2.6174233 31.865824 9.995962 -13.553382 -0.8508227 10.214895 14.523308 8.221637 -0.79861253 -3.9515553 0.40286332 13.601148 14.825345 -3.7525914 -2.2794209 -13.106362 2.1115215 -11.908766 0.06781447 0.27350304 -5.30194 2.1594028 -8.392821 4.0074434 -1.0015026 7.633813 6.4247513 3.6677399 7.643715 2.3026648 6.9901915 2.2140343 1.0733588 2.8817863 2.554628 1.3286097 -1.4636441 6.462568 16.200375 5.5489616 -0.31340498 -2.6278448 1.2777207 -0.11979567 8.529746 2.5446937 -3.2650561 -8.665442 -4.452646 -6.319305 9.92431 -1.2686372 0.8198145 4.2005734 -6.663026 -2.347274 -1.3028407 -0.48944932 10.758331 -4.792815 -11.293851 -11.200083 3.5070925 5.4393206 5.1706705 0.21501769 2.947185 3.0955822 1.8825657 -3.479183 1.3398205 11.578571 -1.1930829 -16.08236 -7.7129974 -4.383598 -1.1295309 -1.9434278 -2.4958384 9.890079 3.1187968 2.8105054 -8.049909 -2.8855371 -4.536463 4.602347 3.9510756 -7.9122953 8.587902 7.385495 10.008508 0.6369801 -16.319502 -6.720328 5.956639 -9.390064 -5.6866627 1.6337168 -1.5221566 1.8862822 -3.2762952 7.942637 6.183233 12.158585 -1.7997025 1.3051784 -1.2742256 1.4282755 1.1413077 16.73566 14.841728 -2.4280205 -7.25103 8.106791 7.8474245 -1.0327971 -3.4266958 3.5588284 1.7316539 10.568135 -10.111564 -7.4003506 -5.351795 14.470066 4.3332133 4.963896 -7.8636913 20.045038 -3.0134852 3.4171534 -17.843714 -2.9956594 -5.0131664 8.713267 4.0110664	Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-QuipNAc is a branched trisaccharide that is 2-acetamido-beta-D-quinovose (= 2-acetamido-2,6-dideoxy-beta-D-glucopyranose) which has been glycosylated at positions 3 and 4 by beta-D-galactopyranosyl and alpha-L-fucopyranosyl (= 6-deoxy-alpha-L-galactopyranosyl) groups, respectively.
24779277	6.1907053 9.374725 4.2815857 -11.234251 7.4806595 -8.350382 -4.863716 9.213612 -8.779327 6.874042 14.277258 -13.406292 3.3643003 0.31629324 -1.33927 -8.642675 -2.677163 9.957683 -20.363697 0.4157289 -9.186964 -8.099431 -0.664314 -19.895683 -8.6430435 13.299262 -1.0683689 18.766134 -10.944789 -12.107493 0.6672515 -8.839054 -3.7654016 9.774332 15.225211 11.365502 -7.204086 27.216885 -3.5789542 10.094192 -5.5260687 -14.778087 -4.086931 -6.785325 -19.516989 2.018798 0.44125304 2.6247072 -0.79815197 7.521636 15.407392 3.8334653 12.490402 6.460323 10.841566 -14.517865 1.8251094 -2.9547157 -2.3678153 -8.550367 -1.7869464 -18.840221 3.89478 22.10194 9.717255 2.7284126 0.6676721 -5.078765 9.31121 -5.8462653 -0.3991261 -0.83295953 -9.759498 11.24537 -2.4374173 4.311786 -7.048478 11.499956 3.7383974 5.2397165 -10.638892 -1.9701331 0.2600075 10.663607 1.7110459 -0.7116273 8.6461115 7.0336337 23.797037 -9.949764 1.3854417 9.841393 12.598339 -4.352829 -3.0972946 0.018045098 7.1598597 -1.1415939 11.973995 13.13086 10.793048 8.842513 -7.298627 -1.3462633 -18.660622 7.7204156 4.056106 -3.0582852 8.211419 20.110437 -11.897261 6.649854 -18.259983 -2.8950257 6.150148 5.2507887 -5.174324 5.86984 10.704941 15.429708 23.394627 4.1127076 -12.960271 0.0760314 8.4974575 -34.73531 18.632154 23.184998 1.8246648 15.93786 20.431646 -13.9236145 -9.0158615 9.185015 13.74044 -1.6116753 9.027864 4.944501 25.33722 2.4065197 -12.108483 2.9080403 0.5200168 7.478605 22.219225 -27.03017 -5.6001973 22.831583 -16.84011 1.9889145 6.894154 1.1430693 -16.349718 3.777703 -9.745717 8.786704 8.729749 20.919546 28.521599 -2.796998 -17.343437 7.0165563 -12.659844 -13.376952 16.558811 -0.42873487 9.711985 18.089363 -9.928796 14.507353 12.547188 18.92547 -1.2085778 2.3237638 -4.266951 -1.935981 29.133356 8.168318 -18.470432 -21.976261 1.853361 4.4472775 -9.072095 -3.1652014 12.808072 8.102777 -5.74503 2.7839808 7.8813877 13.655637 6.716691 25.768612 -3.8189292 -2.5744176 -0.51102567 1.473858 1.9216964 11.584942 6.983293 3.8394852 -13.880962 -2.14675 6.1016545 5.654944 7.0307975 -9.113972 0.81321865 -1.1278954 1.9555035 3.641096 -9.952312 -2.9305003 6.72748 -15.611618 -2.7011702 -0.1775729 -9.071628 0.35294306 18.744076 -5.4980435 -6.241949 11.299026 -10.023809 6.908602 -31.288712 0.6355821 -10.484879 -0.95067996 -7.833393 10.610946 4.485513 6.7082906 -8.785 -10.730732 4.2963257 1.1747029 21.864063 -1.2823603 -10.1756735 0.05685471 -0.77004945 -2.8292117 7.025445 -7.025176 7.3622174 5.543171 3.283695 -2.877104 -5.011947 14.069663 8.226118 1.3986417 1.2974024 1.6809063 2.9857829 -3.9264202 10.079321 -14.173799 -11.377751 -8.479981 5.900218 -9.575225 -1.2334807 -9.976534 15.862675 -0.49121833 1.8476031 -10.842142 13.046611 -6.4051833 -9.574872 -4.993695 6.04915 2.409131 5.6809554 21.942343 -5.930756 -10.8032055 12.848816 -7.402316 -5.400415 -3.7411785 -8.938077 -3.341208 15.72854 7.0915217 5.514689 -5.253083 9.867297 7.9628963 14.963652 6.4026194 11.435245 -3.591473 11.052381 -13.118479 3.3714652 4.5215917 6.706173 10.395068	1-tetradecyl-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-30:1 in which the alkyl and acyl groups specified at positions 1 and 2 are tetradecyl and (9Z)-hexadecenoyl respectively. It is a phosphatidylcholine O-30:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a palmitoleic acid.
5488543	0.45695716 5.224779 -6.3481135 -3.987038 -2.887823 -9.739144 -6.4384513 2.4473655 -4.2882824 8.81451 4.4855127 -6.4350376 2.0598862 5.9589853 0.094838575 -7.024869 4.377049 -0.40009436 -9.6729145 7.327069 -4.5199156 -6.341687 -7.9495797 -8.576391 -5.0163155 0.41369194 0.8585939 7.5586576 -5.516983 -11.354209 -3.2128022 -2.2610195 3.8160155 9.746639 4.435662 6.5382 0.28742748 0.82863057 -0.5704544 5.975791 -5.51182 5.290378 2.5955734 3.9772425 -6.6526237 -0.72318435 12.04094 -9.137386 -5.5595093 -4.853158 13.323966 0.24957678 8.690887 5.948764 4.443221 2.5410218 -1.6800016 -4.6355343 -4.866736 -3.1140358 6.4718237 -8.488277 0.4396918 7.2180285 -7.379779 5.8509855 1.3908032 1.999058 -4.7908573 4.4906754 3.0443192 8.53075 -16.154295 -6.3639903 -7.393312 -4.0625267 -16.291952 1.6690341 7.6262703 9.800225 -1.2685019 -8.548581 -0.042116307 6.7270575 -1.9652021 0.85255414 4.595741 6.187662 12.719565 -2.167698 -11.333472 -5.6758275 -0.5020014 9.8723345 -6.9877996 5.513516 5.694296 -1.8859558 -4.679508 1.5180494 6.073495 -8.931645 -8.854209 -3.804008 2.8391461 -4.18706 -1.5496677 -4.3091035 -0.5810334 11.441986 -2.365762 -4.080194 -15.564329 -5.713091 6.4283924 -0.8766459 8.0477085 0.5981485 1.9540092 8.391979 7.036346 -11.680792 -4.9001765 -0.5875984 9.321615 -11.9350395 18.862144 7.6227317 2.9955812 9.468461 8.756345 1.5667791 -14.15416 9.840355 13.849381 -0.2457085 1.0918016 -3.0435507 9.318675 6.196597 -5.6857243 -0.7789601 1.7074705 5.0544076 17.533358 -9.302931 -4.290242 11.703642 -8.876718 0.9317083 8.686557 -5.4316745 -13.206307 1.1387398 0.61563647 -3.1034896 7.3344316 2.918261 7.326274 -11.158031 -6.908713 0.530531 -15.693956 -1.5349197 1.8898113 -10.627073 22.005001 8.8399935 -4.2133503 -3.9354353 0.92717385 -1.8564034 14.17889 3.012266 3.6065948 -5.566629 10.55467 10.43827 -3.3608007 -0.15434292 8.172657 -0.4132505 -3.6803849 -7.6993 3.1749544 -5.9258122 -9.02257 5.9370813 0.010470971 -1.367718 20.269768 -0.0059318244 4.339929 -2.1772218 -6.7455735 -0.4095283 3.0448625 -0.9185771 0.37312594 -2.9469852 -2.7298453 -14.979878 4.108736 9.047973 -0.63884795 1.6280396 5.46048 -5.744138 10.235399 2.7670975 5.2180943 4.8634043 6.113962 9.547032 7.322196 9.093428 -6.8865285 3.3296313 1.3841968 -1.0444012 7.866518 -10.110821 -7.083522 -3.174171 -15.889897 -3.7327769 6.2912073 -4.5663285 -4.143564 -2.5916095 4.3048034 7.8212094 -1.0621011 -2.9362326 -0.34312397 1.6216799 -1.6466504 -4.107969 0.89972055 -1.064828 5.404735 -9.802873 -4.5445065 -3.645278 0.6550893 -2.9710531 7.993879 0.85476065 -3.9261243 2.1144614 7.829296 13.017931 2.7868533 0.62946767 -5.4074936 5.603515 5.5166683 -5.5412254 2.7734263 -8.784058 -1.202905 -5.9432144 -10.917818 -2.2154367 -4.1205635 -2.5955455 -1.8399267 10.959581 5.9715695 4.5254374 -0.75747013 1.647646 10.221494 13.567858 8.71361 -7.7698326 3.2952628 2.9268336 -7.502212 -1.9332279 -7.2841153 -4.5131063 -7.654585 2.7371862 5.5955915 -3.9829164 5.8683996 1.0410324 0.730126 -0.5737265 12.258273 -2.2542236 8.829962 -3.7322688 2.7825398 -14.3542795 -1.6373389 9.412024 5.9174523 3.3207085	Ceftazidime sodium is an organic sodium salt that is the nmonosodium salt of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It contains a ceftazidime.
105168	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Sulfur-32 atom is the stable isotope of sulfur with relative atomic mass 31.972071. The most abundant (95.02 atom percent) isotope of naturally occurring sulfur.
53239713	-3.0156384 5.680421 3.5641904 -0.6514531 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.5404036 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.548972 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112024 -0.076742254 -5.898839 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913382 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.55779505 -12.216718 -0.6363133 7.9330125 3.096451 -1.5401484 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.3164284 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.3575335 0.092229664 4.7523613 -11.119013 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366776 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.02425 1.6792965 -8.6778755 0.43218178 0.8979102 -3.1821642 2.6438665 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067774 4.6267266 11.323122 4.1730094 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.3243895 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.88192946 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949246 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.370692 4.993473 -5.5491195 15.249858 -1.4909297 3.4862492 -13.641369 -1.9073099 -2.9195173 7.5373664 3.6764083	Alpha-D-GalpNAc-(1->2)-beta-D-Galp is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylgalactose derivative.
102234427	-1.1989324 2.5961175 2.2646608 0.08733691 0.42151067 -8.91097 0.3251973 -0.50687253 4.4929366 2.4258018 0.249409 -3.1208315 -4.4135833 2.8550372 2.0360856 -0.73900044 1.5540314 -3.148506 -9.601767 4.4203367 -3.1215858 -6.0865827 -4.995736 -2.2238545 -3.0697718 1.8815857 0.6345848 1.8460768 0.7555925 -2.1300592 1.1253262 -0.93900865 1.3469731 3.9577568 7.634622 -0.23979975 -2.7463725 3.7262301 1.0573564 -0.3165413 -5.1544247 0.059048433 -0.8797344 1.0701991 -1.1524965 0.7288895 0.22931594 2.9335983 -0.60511243 8.967723 3.2732644 -1.6397053 4.6686187 0.11996729 5.659709 -0.08446951 -2.2389822 3.4876192 -1.9011354 -0.79245657 1.8774772 -3.1464458 0.25330216 2.0955386 -2.484219 -0.67763805 1.2422863 2.3219595 -1.1386228 -3.540522 0.6443732 2.2036445 -3.4590697 1.1574138 0.3071667 -2.8524933 -6.6416016 4.3907247 -0.6412664 0.7771925 -3.0604124 -3.4209576 -2.0494626 1.27018 1.6206447 -0.97186077 4.9217114 0.9738337 2.725922 -0.66548324 0.3531715 -0.05599305 -0.32499552 0.73197114 -1.1695917 -1.8854754 3.1248002 1.7804654 -0.24948734 -2.175375 3.7774775 -0.07998226 -5.951032 -0.11112951 5.283588 1.2896843 0.21415372 1.669589 1.1062038 0.9023761 -3.2588477 2.1794465 2.3626885 -0.80412006 7.156362 -4.698163 -1.4399776 1.350804 4.9160137 3.2886152 4.625631 1.0921845 -5.8276334 -1.5503345 2.2821178 -7.471788 6.3925586 3.2304907 -5.3523655 2.7323806 0.16692597 2.5792882 -4.4405103 5.934868 8.865115 1.7237393 3.4200926 -1.4441674 6.471714 5.335502 -3.222359 0.051048566 2.6964715 2.279939 9.000262 -1.5453645 -2.9418821 6.4896617 -5.4648356 0.9741116 4.324909 2.0577066 -4.695892 0.7442998 0.020306326 2.5870943 8.043873 3.5803447 7.5197587 -1.8247195 -6.856821 0.81269854 -3.0658674 -0.35360166 2.6647623 -1.5578802 11.291428 2.654984 -4.4439116 0.44301307 3.0093443 4.8685155 3.307438 -1.5824217 -1.1972985 0.53545165 5.0278497 4.8312464 -0.16020373 -0.6056238 -4.5713634 1.2178385 -4.0783844 -0.5938543 0.24822877 -2.52108 1.7967877 -4.0972533 2.215594 -0.1259498 2.8543534 2.7865987 0.34928393 3.2449813 -0.9516739 3.910278 0.48383075 0.4172393 1.3370558 1.283129 0.24311675 -0.36723238 2.3010342 4.887281 2.369126 -0.4464983 -0.81151974 0.21218686 0.15817189 3.4567356 1.1058491 -0.46123248 -3.1463299 -1.4726439 -2.7077048 3.1419594 -0.6170665 0.83235633 2.213873 -3.7076468 -1.1375786 -1.0891694 0.3880179 4.538017 -1.4385504 -4.713175 -4.592578 0.17964685 1.105301 1.8802257 -0.0877147 0.879297 1.2017075 2.351351 -1.0334741 -0.47906846 4.4489055 -0.18388502 -4.86704 -1.7413853 -1.7112494 -1.4278011 -1.391318 -0.5313488 3.4440458 0.8738632 -0.30821544 -2.3158016 -1.6646513 -0.67956525 1.7910283 1.1978745 -2.9945705 3.459599 4.035192 3.7598822 -0.13922745 -7.395078 -2.4524093 2.1747568 -3.1588352 -2.1582808 1.1562128 -0.44763225 0.75384337 -1.6234766 3.5211005 2.0104437 4.173007 0.41603592 0.12502621 0.5372032 -0.16431671 -0.3346901 6.3734045 5.9427013 0.5173532 -2.9842632 2.4083486 2.6646748 0.90278697 -1.4244097 0.4515361 -0.12276652 4.421551 -4.487346 -3.105987 -1.6236134 5.455103 2.4531386 1.4059074 -2.9369628 7.1546493 -0.9081965 1.1411333 -6.593126 -0.59036845 -1.7826807 3.4630249 1.6220434	2-ammonio-2-deoxy-D-galactopyranose is a primary ammonium ion resulting from the protonation of the amino group of 2-amino-2-deoxy-D-galactopyranose. Major species at pH 7.3. It is a conjugate acid of a 2-amino-2-deoxy-D-galactopyranose.
181498	0.8051528 4.732667 -4.2249413 -0.41207808 -5.310544 -4.7879534 -5.8396764 -0.51444936 2.7115228 5.767401 4.409187 -7.0432906 -1.073094 11.699775 2.566288 -1.3850362 7.2850056 -1.2334366 -8.444123 3.7259808 -4.0628586 -8.774344 -7.6794357 0.32417816 -5.914816 1.0682737 -0.8483069 10.599908 -0.29173943 -5.7352705 2.6623921 -2.1244273 -1.2215149 4.853262 8.271202 1.7882938 0.09689199 1.7444177 -4.148845 0.5122756 -2.7108867 2.721193 8.761658 -4.52865 -0.7382441 -6.0562525 1.677943 -2.1791697 -1.3897221 4.348205 7.6564326 -3.0951667 4.470487 1.6794233 1.0272539 5.4205723 -0.70756674 1.7790523 -0.61262983 0.33285046 4.348688 -6.6695585 -4.5278535 8.558641 -2.4259477 -0.7835433 4.7864 7.426753 0.60038686 -0.9586239 -3.4230974 0.03966558 -5.492683 -1.8614326 3.6309626 -4.041981 -1.8899986 11.873525 5.0038824 7.7393866 -1.2097135 -0.35644576 2.6956754 6.676253 2.236992 -5.257145 3.1679115 -3.7152653 12.146097 -5.0704336 1.2306657 -1.0937912 -2.866051 0.87286866 -3.8091455 5.478799 0.19434156 4.6149955 -4.1339483 -1.8183391 -1.2189959 -9.787028 -7.0352983 1.071829 5.69171 3.0536728 -2.4921823 -6.2780128 -3.6640775 3.0995734 -5.58571 1.153404 -1.0504472 -2.487287 7.0049973 -2.3263903 -0.5965258 -1.9953017 5.449779 6.5222077 2.6522763 1.784038 -4.6495943 -2.7798512 7.364903 -9.730614 9.9009495 3.0757468 -1.788414 6.1830425 5.1408744 2.322941 -7.613366 2.0947073 10.1137905 4.0340185 2.5987804 3.4787703 6.0033536 7.384793 -3.2058067 -0.8595941 -1.657984 3.7628694 2.82788 -5.2720065 -4.2333307 2.4645038 -3.2751167 -3.1020334 -1.5478452 -4.075588 -10.651943 4.2684174 2.4251854 -3.5481784 5.08887 1.9535145 2.7147646 -4.744809 -1.9909513 2.681471 -4.1144094 -3.6762202 -3.8053536 0.14190915 9.873755 3.0175824 -6.132824 -5.1025105 0.23705193 4.6956663 2.9203207 1.0039549 -3.0704238 -3.9369535 -0.39548934 5.499729 -1.9216502 3.1853333 -2.5225458 3.6702864 -8.33337 -2.973495 2.6410253 -1.3450238 -5.226235 4.9833946 2.7531805 1.3811376 4.0333037 2.9843056 2.8779926 -2.4338944 1.823217 -1.4171853 6.6794734 -1.665783 1.298257 2.9644525 0.6801972 -3.0102983 1.7019291 8.587316 1.826451 4.062459 4.663711 -4.240412 3.1592865 3.0523157 2.0171385 -0.6462692 -1.447821 -4.746174 0.84663904 1.9725776 0.5063813 -1.5499427 -0.4927898 0.2597593 2.7918167 -8.727874 -3.9131997 0.31700268 -2.9003434 -7.2727637 -0.1554818 0.25716212 1.0883479 2.1362092 2.0116975 3.2099833 5.65774 -3.5614512 3.310207 1.1295217 2.5329673 -0.61625904 -1.1476982 -8.083744 -6.405386 -2.057586 -6.517088 2.0305147 -2.318945 -3.3559594 0.9903283 2.3994184 -4.827698 -6.571118 4.9301825 3.079494 -2.5878115 1.9042141 -0.15413062 4.09424 4.382971 -2.6171331 1.3814259 0.42992353 -5.541641 0.35726702 -4.5214233 1.88012 -4.804061 -2.7878585 2.4647298 -1.0580716 3.0548368 1.4205409 2.2992213 -2.6394935 -3.1184938 7.827539 6.433905 -1.1109345 1.1565613 3.8157363 -0.94399303 -4.3427258 -11.541149 -2.3004158 -1.3533671 6.0808396 4.030135 -4.566775 -9.2088375 1.051977 8.060972 2.9697087 2.062425 0.17100886 10.766338 0.55619025 -3.368621 -10.640471 3.3753483 -4.058364 -1.4562136 6.5725994	Nagilactone F is a diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has a role as a metabolite and an AP-1 antagonist. It is a gamma-lactone, a delta-lactone, a diterpene lactone and an organic heterotetracyclic compound.
117900	-4.2105527 3.125257 -1.131644 -1.4333768 -0.6553356 -7.784559 -7.765777 0.2761426 -0.8521943 0.9306753 8.959017 -8.802424 -1.1675653 14.713045 7.217512 -1.5160359 4.758258 -0.60012865 -12.161067 7.470132 -3.089885 -2.7333596 0.9389976 -5.07814 -0.69749546 -1.7813067 -3.095533 8.700917 -1.8364758 -2.8804634 1.215624 -0.57690024 4.5442176 3.817899 1.1328087 5.0318394 0.46072504 2.3133328 1.7651546 -2.3995204 -0.36128873 4.3278537 -1.9359839 -7.5618663 3.3616269 -6.1464286 8.09453 -6.4968653 2.8691063 5.128385 7.307184 -2.4549546 3.2824996 4.4334393 -1.2573409 1.3034792 -3.7810335 -5.3643966 -5.735451 -1.9902309 -2.890554 -1.7684491 -3.6728508 4.1426783 0.2614854 -1.3825768 0.18205287 0.9137732 0.15400846 4.5382295 1.5494505 -0.6309806 -1.7660484 2.174556 -2.2800593 -2.8094897 -7.621936 12.235348 6.785944 8.901073 -0.09352006 -5.0209866 0.62744534 0.19667529 0.7959996 -1.0681531 -1.692763 -5.0245466 11.588294 -3.3658507 -2.970154 -6.929559 1.4205215 -0.091664955 3.5391781 1.2181625 1.8041868 0.012711808 -2.4071436 -0.11493401 -2.2713246 -7.4360127 -5.945159 -3.0292819 3.398961 3.9480517 1.6968342 -8.541354 3.0890439 1.2046351 -3.9775841 -2.7137475 -5.907439 -1.271137 7.4434934 -3.4201689 1.8068954 0.14751796 2.4482079 5.2979045 4.743793 0.28532562 -3.6426797 -1.1944565 8.868947 -9.049072 6.2194223 4.359042 -5.492941 1.8262262 4.5390553 1.5835524 -8.529989 3.326525 9.76304 5.3283186 -2.0766249 -3.5822437 1.3030878 8.3773575 -4.2564983 -1.7488728 -3.7218246 4.5233417 11.370555 -6.954235 -0.83443063 0.27799886 -5.098242 1.4680934 9.232796 -4.188514 -14.386836 3.683439 -3.538615 3.3939955 5.1433897 -0.25994673 2.8299563 -9.456699 -4.7188306 0.22670934 -3.0922737 -3.0656893 11.450074 -3.461162 10.6473255 6.901582 -3.2913628 -3.1226006 2.8053393 2.0663311 5.8773355 -2.1415122 3.249975 -2.7800865 4.946083 1.7427452 -5.757265 0.5437845 5.3670793 0.0048529357 -6.71723 -3.4744043 4.166597 -1.9419593 -7.618434 4.874561 -0.19864234 0.44621113 3.7350001 -3.3316507 1.2439957 -1.2107722 -5.371325 -2.1102946 2.947391 -2.6181555 -1.2326146 -1.3000832 1.9937166 -6.9152703 2.112878 3.2744534 0.50409484 0.581118 -1.9500091 -1.3870368 4.4886556 2.9918609 -3.69446 6.0449047 0.59064245 0.307002 4.847672 1.9188513 -1.4523686 6.382988 -1.2964662 -3.2752557 3.4141748 -9.219632 -5.8252487 -2.4519293 -6.3661585 -1.5380397 9.895835 -3.0938616 2.2510836 -5.1476583 3.4534328 10.914115 2.0553434 -3.4140089 -3.1665595 -0.51518744 -3.0028567 0.12107297 -0.94578093 -1.801581 0.026432075 -5.689895 -4.1707144 -0.8117124 0.5874664 -1.8178041 5.2749166 -1.2474271 -4.2462144 1.0979706 -1.3436737 5.0322857 7.343983 -1.6028502 -4.0155582 -0.48099148 2.5578096 -5.6461253 2.2125807 -7.1559796 -2.6542788 -5.0696464 -5.9956965 5.5065203 -6.605839 -0.66156733 -3.505958 0.7971325 -0.43100932 5.720075 4.2404475 -4.9273014 1.2609876 9.721607 11.522345 -2.527544 5.1073804 5.3758917 3.0767205 -1.8433228 -10.50979 -7.6209383 -8.791464 8.437568 5.698597 -3.9234295 5.9180613 -0.033471167 6.659571 0.2971086 0.8308614 1.6411389 8.8889 -3.7873404 3.626728 -3.9866931 -0.53180367 -0.64811087 1.2290144 7.118811	Galangin 3,5,7-trimethyl ether is a trimethoxyflavone that is the 3,5,7-trimethyl ether derivative of galangin. It has a role as a plant metabolite. It derives from a galangin.
40466932	6.607015 6.5117183 -2.548198 -2.415537 -2.2205493 -2.55125 -8.837781 -0.2661504 -2.8935993 2.2088733 4.672793 -3.537111 -0.67285043 8.756441 0.066756055 1.9131086 8.589033 2.351767 -2.9830217 5.6547627 -4.3479767 1.2272379 -6.3477993 -5.2785764 -2.2322764 -0.9441488 -0.5977389 11.189408 -1.5602487 -1.3242697 1.5210663 1.5095645 1.2696928 4.56844 5.966089 -2.2070813 1.7833194 2.476666 -2.0677025 -3.2631714 -4.6856155 0.43673402 7.955877 -0.2889787 0.7701615 -3.202138 5.0328045 -4.3407564 -1.2900732 1.0996294 5.9931355 -2.537034 2.017986 -0.26536795 -2.7993755 2.7860575 -1.6039141 0.7863647 -3.9214065 0.48755836 1.5810698 -1.8170141 -3.7533665 6.5786443 -0.7363931 0.77642506 -1.6070455 0.6802009 0.06169109 0.8403756 -2.490223 2.3343709 0.38788086 -2.49148 2.625219 -4.0415225 -2.4848528 10.99521 7.7080545 6.3302336 -2.4003785 -3.0830126 0.45796382 6.883615 0.5838493 -7.5581236 2.8355298 -5.4949536 13.207803 -6.6839375 2.2467494 -4.4889426 -4.0558844 1.3315468 -3.817808 5.3947797 -4.9261837 -1.1512326 -4.211794 0.2698495 -0.2847451 -7.744127 -8.177593 -1.1078515 6.933205 3.1909354 -4.2451735 -5.088087 -4.6759653 5.406635 -2.6282933 -1.8550363 3.0322425 0.47735724 10.159418 -7.208928 -0.35539347 1.204723 6.745591 5.704239 -0.035696626 0.86772686 -4.679603 -0.20109557 8.165276 -8.331599 8.372018 3.302605 0.0950818 5.0271587 3.0542133 1.6379448 -10.292025 2.8066955 9.024528 2.8340538 4.525412 1.0812598 0.83429587 5.9740186 -2.5023637 -0.03040041 1.5205734 3.8293478 2.3851643 -0.11802417 -4.248006 6.4612365 -3.3087802 2.5294178 1.1961164 -1.1825293 -6.933167 0.66300064 0.33109838 -2.9673836 3.5452013 0.87090546 1.9118595 -4.3734636 -4.038172 -0.39964536 -8.459236 -2.482346 -3.7043374 -5.9482718 9.07985 3.080715 -0.89597255 -3.7486928 -5.2248106 -0.7230259 4.9821405 -1.5862085 -0.8876847 -1.646299 -2.527266 4.059189 -4.0983615 4.211292 2.518847 2.8305748 -4.7740073 -1.4923531 4.5145354 -2.3160725 -0.9156065 1.1777362 -0.795541 2.8465195 6.968855 1.5907235 3.0526881 -2.806288 -5.013191 0.3956865 3.101111 -2.056979 0.8916606 3.4678142 6.9344435 -4.426812 2.6494212 2.7999573 4.707379 5.3945374 1.4190872 -1.4913409 0.71201986 5.6470823 0.5485249 2.1800508 0.5880508 1.228872 4.7921205 1.9388881 1.6174465 -4.782805 -4.4947352 -0.2720842 7.560468 -8.864767 -2.8575919 -4.574515 -2.8120422 -4.47556 0.8264293 -5.092036 0.5299134 0.72917753 -0.5934041 0.28503537 6.3891945 0.7225797 0.9515335 2.676618 -0.9901465 3.0866978 0.68767333 -2.8617904 -2.4767618 -9.721656 -5.982962 1.3383753 -6.0795364 -2.5775414 3.015801 3.6843138 -4.8329353 -1.5087806 4.5528417 5.050302 5.77358 0.7283147 -2.3540125 3.5859766 5.037445 -7.2909026 1.109089 -4.340147 -5.055597 1.2128997 -6.421649 -0.15252781 -9.877114 -3.8091817 -2.1668048 -1.4470602 5.2027187 5.9994473 0.578353 -3.5264242 -2.5826418 8.078752 10.069815 -5.9024563 -0.88699394 -1.3989727 -5.9477205 -6.380813 -10.402446 -7.505069 -5.7298074 3.6357954 0.8762351 -7.055808 -2.6584852 -2.3851314 4.986474 1.481295 -0.16396202 -0.5270026 10.921625 -1.5848727 1.1069362 -8.243311 2.4580107 -3.7953272 -0.92907727 5.559597	Palonosetron(1+) is an organic cation obtained by protonation of the endocyclic tertiary amino group of palonosetron. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a palonosetron.
86290157	3.5855963 11.166546 5.760089 -12.997438 3.9883978 -16.559359 -5.1008806 8.53242 -5.3243093 6.9016576 9.99885 -14.987914 -1.8067715 -2.0507257 -0.19185436 -7.431997 -0.2441979 5.8596263 -25.989252 3.5186543 -11.762908 -12.711774 -3.9512553 -23.413124 -8.763173 14.330856 2.8824346 15.142234 -9.028595 -11.416585 3.4768147 -9.108392 -0.53037304 13.450098 18.990227 10.435755 -10.0544815 25.89269 -3.2697191 11.947004 -8.28975 -15.078433 -1.8101387 -2.3045034 -17.182974 0.041923434 -4.7200327 8.484939 -1.8224446 19.792807 14.370066 6.1895375 13.886613 8.648876 14.05758 -11.313079 1.6852247 2.872282 0.30279863 -6.828933 -1.6507462 -21.282635 3.4806192 22.325241 8.049278 0.51743793 0.7709634 -1.0877392 4.1050453 -7.7224817 0.05934012 -1.0796374 -11.000228 11.107662 -3.6498191 -0.86493164 -8.522589 14.075703 0.92784685 3.635536 -15.127888 -5.7892714 -0.23866625 13.696565 5.5983453 -1.8203173 9.20473 5.713463 23.122538 -11.607382 4.5259595 9.670479 9.003921 -1.749436 1.4408417 -2.9862103 5.083065 2.0948257 7.910717 11.811572 12.8286915 7.823403 -13.437784 -1.3670347 -9.124439 10.11403 1.9187169 5.062577 6.680089 16.164 -11.537946 10.577199 -11.533157 -4.7188196 8.488581 -5.8661604 -6.6961775 9.472717 14.578359 19.184925 23.668346 7.8325057 -15.791538 -1.7015362 10.028 -32.581783 18.01638 21.5885 -3.9514575 13.843076 18.588348 -9.31796 -10.523646 12.811556 20.201471 -3.734611 9.454735 2.5200968 27.735102 3.8424432 -13.861162 2.2623043 4.1522655 10.149152 27.314295 -27.858389 -11.999198 24.183088 -19.338284 2.6759138 9.405909 0.6705694 -14.658583 7.2422833 -9.590139 8.198711 15.823125 21.20304 32.048546 -3.645215 -23.428112 4.9244785 -12.091471 -13.3412485 16.1546 1.9033586 21.364456 17.522675 -10.853879 12.151603 9.0856495 20.288689 0.21380308 -0.74990565 -5.9361715 -0.3684324 28.39353 13.923472 -22.308615 -23.259682 -2.7497466 3.8516994 -12.76212 3.2317333 13.256914 6.631116 -1.4935973 -3.5590844 10.292294 14.862694 7.176154 23.136108 -4.3444676 0.5493125 0.03229153 6.0462666 2.2215636 12.004188 10.294002 2.8449156 -9.212724 -1.8993239 7.80816 10.520606 5.2960625 -13.484642 -0.5504048 0.15117358 0.6210562 3.432617 -5.526247 -2.4662879 5.9939313 -17.131517 -1.9509585 2.8795977 -12.084304 -3.058877 15.983465 -9.466611 -6.54766 9.637855 -7.949213 11.382511 -30.86418 0.13073575 -13.283102 0.97823745 -9.171219 14.951587 -0.026071504 3.397715 -7.7949204 -6.7819552 0.9618286 -0.22669667 22.626118 0.87943184 -13.705486 -1.3856899 -3.2059736 -7.198031 5.7047668 -5.7430596 10.657989 8.151277 3.4565337 -8.083749 -7.746986 13.292839 11.39443 0.31465775 -3.934287 6.9201846 6.270128 -2.877548 11.085878 -17.390636 -14.99471 -5.8948855 0.7141283 -11.820131 -0.7426658 -7.594217 10.354597 -2.2140515 5.933471 -8.462379 17.227648 -6.6313996 -8.608756 -6.248414 1.2135402 3.954739 7.777967 25.559793 -6.9664392 -8.345968 15.737897 -4.1050453 -7.932069 -1.9213848 -3.9030373 -2.4201689 20.137367 4.4387736 -0.71909976 -2.8379827 16.352503 11.847108 15.5312 2.1484551 17.997793 -1.7642033 7.778249 -16.931677 7.712103 -1.6554865 10.389245 9.232097	N-stearoyl-D-galactosylsphingosine is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). It derives from an octadecanoic acid.
25246183	12.862381 35.52122 15.435606 -30.05265 0.5373754 -51.658615 -7.444248 24.223755 -1.9656534 20.48505 25.722492 -35.43372 -10.079147 -5.0657105 -2.5370436 -17.850637 5.3015223 8.779805 -66.11094 22.089878 -36.18461 -46.13778 -20.209139 -51.021145 -24.740519 27.942053 11.562074 42.830753 -20.90507 -31.903803 6.4588523 -29.514421 -6.7788224 35.483414 50.682667 21.380686 -20.541363 65.062355 -10.094079 26.745375 -30.900532 -15.446302 0.89497983 -10.211539 -42.465046 -0.68395096 -8.15394 19.80317 -12.333876 48.407448 45.07985 7.2325134 35.303425 23.174385 36.952442 -20.631248 5.118105 13.410351 -9.853149 -15.729359 9.323441 -50.218384 9.859426 59.41427 11.255545 2.3475676 13.917453 -1.7856688 17.713829 -17.657845 -0.90908617 3.8162122 -40.94669 25.222027 -9.029765 -2.2455173 -32.060993 37.62971 6.758091 15.385941 -43.16626 -23.117138 -5.495094 25.474688 17.907276 -14.005868 28.284176 20.162539 57.780724 -20.073574 7.076194 19.945211 14.316806 3.5582864 -6.5858927 1.696299 24.716288 -2.8257158 14.270951 13.861461 37.32699 13.483712 -40.481304 -11.411228 -19.573166 18.291937 -2.109896 1.2205075 12.5957155 45.93136 -33.08558 18.210976 -24.75804 -3.1317186 33.969624 -11.0792 -14.283746 19.480572 40.81677 37.53942 52.126865 14.308524 -48.1 -10.19228 26.745176 -75.70313 51.636208 58.347878 -14.021179 35.313988 42.117393 -11.822538 -42.99401 42.713028 59.59154 -6.6595263 22.603275 4.619054 75.10356 18.589922 -29.522112 -0.7275318 0.35193792 28.154652 70.67117 -69.02785 -20.438545 62.841305 -39.140938 8.091486 18.604494 11.312225 -44.916462 9.660014 -10.858032 23.916897 52.684437 55.83915 76.09895 -9.885919 -62.070343 7.7069807 -36.514763 -27.55568 29.617224 -9.927736 65.143326 37.87019 -42.318394 24.966316 26.419127 49.23867 11.258331 -1.4077408 -15.225421 -0.49550152 73.44932 43.700993 -38.394157 -48.839867 -7.7713175 5.9803157 -35.869553 8.9316 26.921844 11.53069 -8.338805 -3.5004156 31.073397 31.821833 23.482183 59.2693 -2.4522042 7.0215364 -3.5393713 14.904538 18.021431 23.43059 16.21649 6.7455173 -29.238693 -6.0669384 25.06353 37.155735 20.138208 -23.13259 7.563574 -0.240229 9.031769 23.866087 -5.536313 -9.282778 3.486521 -31.411901 -6.2098427 5.991862 -28.44127 -10.353599 41.75535 -15.982829 -13.624738 20.882944 -21.92006 36.244205 -74.83147 -9.867811 -30.772995 12.740265 -20.71343 32.379585 4.2378235 17.326227 -14.22801 -19.769686 9.823467 0.7563507 58.256813 -2.4783125 -37.687748 -13.963115 -0.01726928 -8.763351 9.292767 -15.45459 33.75491 8.562724 4.43126 -14.832294 -20.307594 19.344719 32.801632 4.8819747 -12.675496 14.955608 9.822589 4.0648513 25.100502 -46.292347 -26.146536 -6.79515 -2.3321164 -28.701796 5.831577 -18.147356 27.457962 -6.098339 10.171068 -13.2857065 43.68332 -19.326431 -10.544736 -6.8205104 7.171799 8.182201 34.29084 53.871227 -14.715481 -31.018742 29.561502 -4.3737626 -16.982452 -7.2654824 -11.44666 -3.0544996 43.371662 -1.4883051 -2.7304573 -13.29757 33.491463 14.16827 43.3362 -5.7746015 53.27618 -11.191765 13.692913 -57.971657 7.4318213 -6.331257 28.378899 30.780636	(KDO)2-(palmitoleoyl)-lipid IVA(6-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl)-lipid IVA; major species at pH 7.3. It is a conjugate base of a (KDO)2-(palmitoleoyl)-lipid IVA.
86289145	9.215823 21.113674 7.329062 -13.239225 1.3749428 -23.12279 -7.307187 10.421397 -6.4143414 12.622019 20.760233 -16.115795 0.45448858 2.233214 1.013251 -9.163231 5.906036 9.796078 -32.38878 7.4492455 -13.1929245 -12.950431 -4.693342 -23.432644 -15.205758 13.99287 2.5067806 22.851326 -11.5872135 -14.458926 0.43616483 -11.193732 -4.6137495 14.412224 30.068296 12.558371 -5.5710607 28.948708 -2.3262496 12.485391 -9.481766 -16.132734 -5.823708 -8.800036 -22.380817 4.1854777 -1.0677439 7.5750966 -6.239922 17.109175 24.978724 7.280109 19.431614 11.718892 18.62218 -14.85838 -1.3172625 1.5117583 -6.114712 -9.422495 2.5838242 -25.048162 1.6827384 28.77819 7.3070164 3.6232626 4.3413153 -0.61360836 11.227392 -14.361113 3.4642434 0.23257774 -17.020798 11.324924 -3.592689 2.2684014 -15.743476 19.63079 6.3794103 6.160815 -14.369064 -7.5737653 -0.46015632 15.943616 4.7407985 -0.99773705 11.488868 8.182539 27.986357 -16.154076 4.3487496 8.470183 13.963687 -3.7883716 -5.2863564 -2.5396018 12.569433 -0.3005576 12.066146 9.906848 16.940619 8.655976 -17.51476 -3.176801 -15.991466 9.022105 2.5547836 0.061733037 10.8846445 20.851255 -15.566447 7.2803464 -17.524006 -4.952301 9.772652 0.90206295 -11.539353 10.260823 19.843113 19.815866 32.880955 3.8193493 -15.647523 -1.5866308 15.917111 -43.573223 26.203476 30.864021 -6.477495 23.948357 22.564812 -11.656153 -14.936211 15.371801 28.025953 -3.54516 14.761586 1.2554296 32.72823 11.403963 -11.861409 0.6888128 2.351419 10.640461 32.448856 -34.44682 -9.9239 31.684917 -22.825005 2.1496556 10.658366 2.536633 -23.875893 2.9361954 -7.442871 10.018807 18.143023 26.645939 39.266052 -7.167763 -29.30038 10.393448 -15.00738 -13.208702 19.665443 -2.1712625 23.54572 22.164133 -18.983484 13.329445 13.420059 24.416645 1.5321643 2.5120487 -4.29652 0.21578538 33.073833 13.626798 -16.085316 -18.758333 -3.7173438 6.2012525 -14.398517 0.2965266 13.778489 4.332604 -1.6380439 -3.568272 11.447425 14.261513 6.818209 30.790924 1.2340567 -0.004823398 -0.6900377 7.7847824 9.667891 11.998265 6.580062 4.6490846 -12.354495 -1.9329251 10.949239 12.385996 10.390759 -9.004301 1.3321455 -1.2116917 6.49856 8.065519 -8.673816 -0.88942647 7.4916677 -18.232098 -1.4445946 -1.3960546 -7.0129704 -6.2636657 23.482677 -9.09225 -10.530912 11.860264 -12.93824 13.77398 -36.322613 -0.68863606 -16.157349 -0.99368215 -9.509111 12.093912 6.4780936 8.531377 -6.8320866 -10.322694 3.2707374 1.1914386 31.58444 -5.3479176 -16.658762 -6.550456 -3.2117357 -3.9744048 5.1498528 -7.846595 11.0632105 7.964658 0.29143724 -3.9414093 -6.118046 17.572027 15.627225 0.233162 -4.3615165 4.582915 9.752084 -1.8835359 13.615769 -20.388336 -16.993961 -6.259184 4.092741 -11.826034 -0.47220483 -10.132828 13.96081 -1.3055851 7.153615 -9.210472 19.606396 -8.25808 -10.177139 -2.577731 5.487894 1.26082 9.806671 32.841263 -5.8723297 -13.712537 18.716091 -4.1485896 -5.8725314 -1.4122427 -10.995034 -2.1190245 21.57179 6.688079 3.1877859 -13.185944 15.167053 12.201481 16.7965 2.265246 20.015379 -3.730566 11.6671295 -15.7777 4.207655 0.46878153 9.869804 10.807396	1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate.
119268	-1.8529518 2.3567302 -3.3485408 -2.9067626 -0.49369222 -7.595603 -5.068433 2.795235 -1.3373947 3.2550683 6.8673267 -7.5937586 2.305731 10.983042 7.1009054 -0.4247694 5.158291 -0.18086793 -11.565516 2.2632127 -1.9665432 -5.7094426 -3.0336528 -7.6503296 -0.3469526 -0.6610131 0.7370143 11.657141 -1.1443211 -1.6349871 2.0370119 -2.567924 5.2537546 3.5686526 2.8926928 2.335456 2.0618541 2.6228287 -0.4053359 -4.097403 -2.3070817 1.4892029 1.8798947 -6.2456694 1.2728083 -4.9930143 7.0934215 -4.3426003 1.0672753 7.3721795 6.2934227 -2.5906098 5.521365 5.0869155 1.1640482 2.6192963 -7.7475934 -2.8474987 -3.3806367 -1.3564913 -1.0648569 -2.3731985 -3.1804352 5.162064 -1.7468393 -1.4493651 2.8009083 1.7284914 0.8165262 2.3287973 2.7080708 0.35504627 -2.089704 1.7134368 -0.35515586 -4.005023 -8.913477 9.59332 8.527628 2.8356726 0.29836002 -2.7992897 -0.034810305 0.39494768 0.79765093 -3.2149458 0.8100201 -5.0073247 9.385212 -2.7873592 -0.67290664 -4.8705726 0.78602326 -0.20178533 -1.0104202 0.82047105 2.1424346 1.2318333 -4.3210735 -2.0204198 1.7850783 -7.754413 -9.525745 -2.7878904 5.9414177 3.6376965 -1.2425038 -4.1224 3.1992426 -0.10495216 -3.5079925 -1.3880241 -3.573757 -2.6716664 7.418032 -7.2836504 0.46944606 0.03644669 4.6121674 8.758098 3.9772937 1.6925962 -1.4761486 -1.0891037 8.352611 -10.671271 6.228973 6.981997 -3.9231577 3.723323 2.1283965 1.5361788 -10.100609 1.5464625 11.236237 6.01689 -1.0444034 -1.7381921 7.1215754 8.435778 -4.246876 -1.3384964 -0.18742192 5.903827 8.25869 -10.491055 -1.0123131 -0.4342685 -10.065257 1.661974 4.2532234 -2.9487722 -14.66583 3.7763906 -0.485759 1.018235 7.2675405 2.1995742 2.6366868 -8.495738 -6.6877103 0.835564 -1.3387836 -5.358812 4.88053 -1.0531753 9.939803 6.405959 -4.210431 -5.525169 -0.59359765 3.9330769 6.32941 -0.8346791 -1.2069956 -2.9489958 4.719368 4.16111 -4.972832 2.957529 3.191683 -0.93055195 -10.361698 -3.8544266 5.0114174 -1.4391783 -4.690914 0.08321694 0.063155666 1.701327 4.466221 0.24932115 1.0601912 0.9480485 -4.8244915 0.28482687 5.422596 -2.8912013 0.5618734 1.3215086 3.386456 -7.3061066 2.920518 4.6745358 0.26046163 -1.498342 -0.6551113 -3.845831 4.443098 1.7074258 -2.3934653 4.875806 0.93981683 -5.001164 3.862153 3.1071992 1.4205785 1.0754099 -0.4025517 -3.5913417 3.6368384 -6.9806957 -7.2072887 -0.11369389 -6.9310856 -1.4654722 3.526611 -1.530905 1.2514755 -2.7759209 5.0226793 6.5181108 3.1234164 -1.903923 -1.4996068 0.73345745 -2.5784602 0.6019866 -2.351863 -4.607807 -0.35137686 -5.6336102 -5.1172113 -0.097243294 0.60541457 -1.0657306 3.2169316 -0.016589746 -4.0263324 1.273763 2.3851519 7.988881 1.6839764 2.9818418 -2.981181 -1.2450168 4.247578 -7.9106097 -1.4841428 -4.432766 -2.1270685 -6.54827 -5.1894355 2.3264074 -9.432526 0.8619162 -0.32712203 2.789742 2.2109435 5.149604 1.3721366 -4.5111313 0.88669056 10.081164 8.522957 -3.0166306 3.8288887 6.778126 1.560974 0.032831483 -12.410439 -3.3645363 -5.8247223 6.491868 5.9922185 -6.194149 0.56236696 -1.3818775 9.77716 2.785946 1.690923 1.7236087 8.6112385 -0.22432429 1.6639955 -6.1425004 3.0721312 -3.656938 1.9184841 4.3413687	Phaseollidin is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 10.
62936	-0.6165424 5.2311974 -0.9291445 -5.2513843 0.5305136 -4.673799 -2.8831756 3.1728299 -4.189092 0.73804516 4.6716204 -6.4600716 0.32885122 2.5154483 1.4425383 -2.0149815 -0.46456784 -0.13586214 -8.269915 3.1490455 -6.1525927 -3.2417817 -1.045906 -7.1864433 -1.5898656 0.9075521 1.3063266 6.656901 -3.642078 -4.4867105 0.6409411 -2.2025874 -0.0008086674 4.2846217 1.5160184 5.5215135 0.6035286 3.8878183 -1.7488759 2.5021148 -3.224812 1.0910987 -0.88261974 -4.1395226 -3.794509 -2.190613 4.335138 -0.93132424 -0.27101707 5.7615695 5.473713 2.6382375 2.7917874 2.9892225 1.0433387 -1.0058882 1.5244431 -1.3131093 -2.0358734 -2.2258916 -0.5827522 -3.9667706 1.9752936 4.579678 -0.7065271 0.74552125 2.4482534 -0.9277845 0.9049256 1.996577 0.6670798 3.588916 -3.9552412 1.7811002 -2.6555076 -0.4190637 -3.8926826 3.9293292 3.781899 6.4178634 -0.9752831 -2.058892 0.48342064 1.7178422 1.0606859 -3.1480966 0.91908973 1.669303 8.013274 -2.1835332 -2.4703715 -3.046535 -0.038429916 1.2038795 1.5112981 3.0377374 0.33584493 0.087715164 -3.0426662 1.601568 1.0659763 -2.3565917 -4.6260533 -3.1455886 0.90609795 -0.11463379 -2.140348 -1.8374647 -0.25261876 3.712181 -2.9043384 -4.7940106 -6.694948 -0.98192525 3.0682254 -1.9202757 2.2913945 2.9996462 -0.16098899 4.289775 1.9639826 0.22467919 -4.679331 -0.45316806 3.9970014 -6.13618 5.870845 7.19117 -1.5399595 1.2807645 6.6225796 -0.75807405 -5.4360895 3.0902529 3.9642406 0.102889225 -3.1820889 -0.7170873 6.7754393 1.083497 -3.584835 -1.7278459 -1.4408367 3.4443989 7.88883 -9.908593 -1.1661853 3.2701156 -5.176704 2.277222 4.764021 -2.5139983 -8.52845 2.6843302 -1.199441 0.19921887 4.2205777 3.8491364 4.5031514 -4.6895638 -4.059453 -0.4406461 -3.0793364 -4.730992 4.7505403 -2.418358 8.324156 3.5769646 -2.3303497 -0.3216062 -0.13463351 2.4403207 4.2081647 -1.1877263 0.010874204 -2.293486 6.30765 2.6455486 -6.6773453 -5.0299582 4.75703 -0.46606916 -4.7567725 1.0026048 4.5119367 2.2836332 -2.9507349 2.4505577 0.23828536 3.038459 4.576793 2.2906547 0.07510685 -2.4083612 -1.7349684 -0.77635235 1.6495855 2.2086115 1.2711042 -1.1128203 -2.2314057 -3.894566 1.1615368 3.1284804 -0.36161846 -1.049106 -0.5143441 -0.6976172 3.2160985 1.8938016 -0.44378704 2.2294834 1.4918644 -0.5579541 2.040332 2.0904317 -3.6691072 1.2655162 2.7351644 -1.9398735 1.4431275 -2.7556376 -4.9558372 1.2265916 -9.009822 1.1236 2.5215237 1.5500455 -2.49264 1.0766443 1.2250708 6.2810264 -1.6952106 -3.9373307 0.98950636 -0.48126784 2.6874852 0.20524345 -1.1844773 -0.9361256 1.16831 -0.039836798 1.1063689 -1.7918798 3.0864785 -1.5580444 -0.11601043 -0.7035068 -2.9283915 2.8752394 3.2700713 3.9571795 2.0975845 0.57714665 -4.2734027 -1.6007123 4.1554356 -3.351658 -0.17478913 -2.2265046 1.1701984 -3.2267272 -2.1995714 0.9257636 -1.9185559 1.449677 0.9275012 -0.40049577 2.7769716 0.12905261 0.6724533 -1.5641854 -0.3482105 3.2927852 8.999735 -0.50141174 0.8481257 0.9927392 0.67961067 -0.19879182 -5.38505 -3.8849335 -2.5380983 3.9869876 6.478749 -1.2661537 1.7516804 0.68979937 5.7593784 -0.8276662 4.8145404 -0.10385454 6.9431973 -5.0793967 -0.030344896 -6.318031 -0.5823163 1.0506227 1.9606147 3.9395337	Atenolol acid is a monocarboxylic acid that is phenylacetic acid substituted by a 2-hydroxy-3-(propan-2-ylamino)propoxy group at position 4. It is a metabolite of the drug atenolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monocarboxylic acid, an aromatic ether, a secondary amino compound and a secondary alcohol.
135886636	-2.9112692 9.803125 -3.3566475 -5.4432445 2.292641 -7.9490733 -10.909828 6.2673106 -6.5204296 4.883357 7.846348 -8.501807 2.8134122 12.045837 6.8666534 -6.3986945 2.82308 1.8688341 -12.9895 5.148423 -7.8320503 -2.6284182 -3.5167527 -8.93556 -1.6293662 -1.2332884 -2.5346847 9.088134 -2.9013946 -6.7898636 -2.3047273 -1.3480941 5.1388693 3.6616263 0.97906786 5.1863565 5.406119 2.4003382 2.225888 -2.2004766 -4.1893015 3.3588853 4.9395804 -5.3397527 -6.7332015 -5.957698 11.480436 -4.619688 -1.9772618 4.600781 10.067898 0.4421072 5.070506 5.504518 -3.6646042 -0.86198604 -5.329568 -8.514514 -7.5918097 0.4161486 -1.6537749 -0.44467986 -1.3335621 3.9245918 -1.5364578 3.776377 -2.4075565 0.0677048 -2.7263598 4.9579983 -2.4493651 3.366952 -4.045184 1.4825411 -2.304913 -0.1622912 -5.830159 11.347202 6.3127685 9.977678 3.282019 -4.960798 5.241185 1.6853031 -4.4869947 -1.308724 4.7332063 -5.6706014 11.487546 -4.782084 -2.0916073 -11.79947 -0.19467056 -1.149369 0.9776336 0.87575555 0.100232676 0.031943053 -10.483765 0.18099894 -4.417843 -5.480709 -8.238609 -4.563418 8.519125 2.3697608 2.9357462 -6.6687236 1.8598691 2.7574224 -5.2407265 -5.579871 -7.363563 -5.4601893 9.756225 -6.0330467 6.6759953 0.36304206 3.9356318 10.181084 1.8547838 -1.4935288 -11.391038 -1.5258466 14.484911 -11.356516 8.474764 9.275757 1.7267641 1.4477761 9.180732 0.37294364 -10.816424 2.9598136 11.554787 5.0863757 -3.6334555 -8.970651 3.1750615 7.284754 -2.2930384 0.2223702 0.71792775 9.23731 14.812543 -9.5046625 -3.2224932 2.832498 -12.430981 1.5058947 16.078781 -8.531037 -19.214903 2.9421773 -4.69059 -0.38558397 5.276282 1.4183338 1.8398985 -13.389557 -1.0600445 -0.7760106 -7.3956413 -4.080201 8.063031 -4.801106 18.244167 4.845031 -3.352909 -5.415702 -2.1046982 -3.8925123 11.04789 -2.409875 5.5732117 -7.146086 6.0324736 -2.3322542 -8.702002 0.5146469 10.540456 -1.1212593 -7.8863673 -3.4632418 7.710883 1.6223472 -10.837464 5.525956 -2.7902014 -0.03629899 14.1216345 -3.0122695 -2.506566 -5.0532675 -6.3518014 -3.3633718 4.3471584 -0.27543032 0.091547355 -1.9283683 2.3708644 -15.082803 2.2695074 6.032494 1.0629827 2.3643007 1.3718594 -4.371104 11.196795 5.2407913 -0.6605669 12.141328 5.1279907 2.5992944 8.501382 4.37011 -4.759707 6.3951964 -1.6054546 -3.1759944 4.9368267 -18.963974 -9.360424 -5.0413575 -12.757511 0.8903405 11.431331 -6.9748764 1.2692903 -4.6068974 -0.042609736 12.876358 5.463381 -4.187477 -3.0062099 1.2224593 -3.006979 1.446646 3.4889066 -1.4960923 0.4881703 -10.011985 -7.718511 0.62073946 -1.0819378 -5.194877 6.394399 -1.0393211 -8.040788 2.2985537 4.1960454 8.903032 6.9736385 -1.1797645 -6.0170493 2.1094983 6.8165226 -8.121792 -0.80401564 -11.496931 -3.0365062 -4.4781466 -11.371821 7.0619016 -10.002071 -3.4609 -4.7444143 1.9093034 2.1934307 7.723279 2.1006775 -1.1080341 2.526539 12.908058 17.457924 -7.867406 6.4082375 9.322215 0.08045148 -1.6644335 -10.024196 -12.922007 -6.781767 12.047351 7.488687 -4.500489 4.6779113 -0.9050317 8.401894 -1.4996322 3.3369591 2.6088452 10.02538 -3.036134 4.3065224 -5.9841056 4.7397695 1.0684544 -0.84286004 5.6732154	Coelenterazine h dioxetanone is a member of the class of oxidized luciferins that is obtained via formal oxidative cleavage of Renilla luciferin. It has a role as a member of oxidized luciferins. It is a member of pyrazines, an organic peroxide, a member of phenols, an aromatic amine and a secondary amino compound. It derives from a Renilla luciferin.
71296194	-1.1989324 2.5961175 2.2646608 0.08733691 0.42151067 -8.91097 0.3251973 -0.50687253 4.4929366 2.4258018 0.249409 -3.1208315 -4.4135833 2.8550372 2.0360856 -0.73900044 1.5540314 -3.148506 -9.601767 4.4203367 -3.1215858 -6.0865827 -4.995736 -2.2238545 -3.0697718 1.8815857 0.6345848 1.8460768 0.7555925 -2.1300592 1.1253262 -0.93900865 1.3469731 3.9577568 7.634622 -0.23979975 -2.7463725 3.7262301 1.0573564 -0.3165413 -5.1544247 0.059048433 -0.8797344 1.0701991 -1.1524965 0.7288895 0.22931594 2.9335983 -0.60511243 8.967723 3.2732644 -1.6397053 4.6686187 0.11996729 5.659709 -0.08446951 -2.2389822 3.4876192 -1.9011354 -0.79245657 1.8774772 -3.1464458 0.25330216 2.0955386 -2.484219 -0.67763805 1.2422863 2.3219595 -1.1386228 -3.540522 0.6443732 2.2036445 -3.4590697 1.1574138 0.3071667 -2.8524933 -6.6416016 4.3907247 -0.6412664 0.7771925 -3.0604124 -3.4209576 -2.0494626 1.27018 1.6206447 -0.97186077 4.9217114 0.9738337 2.725922 -0.66548324 0.3531715 -0.05599305 -0.32499552 0.73197114 -1.1695917 -1.8854754 3.1248002 1.7804654 -0.24948734 -2.175375 3.7774775 -0.07998226 -5.951032 -0.11112951 5.283588 1.2896843 0.21415372 1.669589 1.1062038 0.9023761 -3.2588477 2.1794465 2.3626885 -0.80412006 7.156362 -4.698163 -1.4399776 1.350804 4.9160137 3.2886152 4.625631 1.0921845 -5.8276334 -1.5503345 2.2821178 -7.471788 6.3925586 3.2304907 -5.3523655 2.7323806 0.16692597 2.5792882 -4.4405103 5.934868 8.865115 1.7237393 3.4200926 -1.4441674 6.471714 5.335502 -3.222359 0.051048566 2.6964715 2.279939 9.000262 -1.5453645 -2.9418821 6.4896617 -5.4648356 0.9741116 4.324909 2.0577066 -4.695892 0.7442998 0.020306326 2.5870943 8.043873 3.5803447 7.5197587 -1.8247195 -6.856821 0.81269854 -3.0658674 -0.35360166 2.6647623 -1.5578802 11.291428 2.654984 -4.4439116 0.44301307 3.0093443 4.8685155 3.307438 -1.5824217 -1.1972985 0.53545165 5.0278497 4.8312464 -0.16020373 -0.6056238 -4.5713634 1.2178385 -4.0783844 -0.5938543 0.24822877 -2.52108 1.7967877 -4.0972533 2.215594 -0.1259498 2.8543534 2.7865987 0.34928393 3.2449813 -0.9516739 3.910278 0.48383075 0.4172393 1.3370558 1.283129 0.24311675 -0.36723238 2.3010342 4.887281 2.369126 -0.4464983 -0.81151974 0.21218686 0.15817189 3.4567356 1.1058491 -0.46123248 -3.1463299 -1.4726439 -2.7077048 3.1419594 -0.6170665 0.83235633 2.213873 -3.7076468 -1.1375786 -1.0891694 0.3880179 4.538017 -1.4385504 -4.713175 -4.592578 0.17964685 1.105301 1.8802257 -0.0877147 0.879297 1.2017075 2.351351 -1.0334741 -0.47906846 4.4489055 -0.18388502 -4.86704 -1.7413853 -1.7112494 -1.4278011 -1.391318 -0.5313488 3.4440458 0.8738632 -0.30821544 -2.3158016 -1.6646513 -0.67956525 1.7910283 1.1978745 -2.9945705 3.459599 4.035192 3.7598822 -0.13922745 -7.395078 -2.4524093 2.1747568 -3.1588352 -2.1582808 1.1562128 -0.44763225 0.75384337 -1.6234766 3.5211005 2.0104437 4.173007 0.41603592 0.12502621 0.5372032 -0.16431671 -0.3346901 6.3734045 5.9427013 0.5173532 -2.9842632 2.4083486 2.6646748 0.90278697 -1.4244097 0.4515361 -0.12276652 4.421551 -4.487346 -3.105987 -1.6236134 5.455103 2.4531386 1.4059074 -2.9369628 7.1546493 -0.9081965 1.1411333 -6.593126 -0.59036845 -1.7826807 3.4630249 1.6220434	3-amino-3-deoxy-D-glucopyranose(1+) is a primary ammonium ion resulting from the protonation of the amino group of 3-amino-3-deoxy-D-glucopyranose. It is a primary ammonium ion and an organic cation. It is a conjugate acid of a 3-amino-3-deoxy-D-glucopyranose.
453654	-5.5506415 5.3800926 -6.890252 -4.60522 -3.148166 -14.56934 -11.619279 0.6695242 2.6617522 2.6860974 13.280763 -16.801258 0.16073748 32.583694 16.900536 2.2871048 19.127895 2.4555173 -28.687925 12.03599 -7.708395 -14.344759 5.080901 -12.6953535 2.8941143 1.6516461 -3.0322075 22.541237 -6.94821 -5.491372 1.2926661 -0.6034757 10.689866 13.703164 6.2697077 6.697568 -2.0429618 5.125773 -1.476643 -8.376077 -1.0640154 4.012325 -2.7652202 -20.990965 8.974991 -9.527435 18.661879 -10.440685 10.994726 18.679825 10.755686 -8.030705 10.175002 9.10101 -2.3720965 8.349555 -16.651718 -7.3079324 -9.601917 -3.8594503 -7.722521 -4.7299 -6.0850487 9.128678 -3.4833841 -8.544305 2.5481486 11.456438 -5.3168564 9.907319 7.4213552 0.6657063 -6.475994 -4.1695814 -4.200487 -12.934352 -18.911053 26.77057 24.68029 23.500418 0.5720441 -7.8328648 -1.0691245 4.5510406 3.5577474 -3.3971548 -1.8832707 -11.859905 25.732462 -10.635443 -6.7403297 -10.663759 -3.5125675 -0.09773813 4.600739 9.585493 2.145209 5.7358236 -7.5139112 -0.13923018 2.4378357 -24.925945 -18.840546 -1.8801266 16.248419 3.9002094 -2.566533 -13.041026 2.445356 -1.6399926 -10.213001 -3.7046087 -5.5073295 -3.3095977 20.510395 -13.577224 5.0339923 -3.7093637 7.391598 17.02229 11.687298 2.2789042 -10.632963 -3.9318 22.480328 -19.474653 19.188543 8.800962 -13.126897 8.8825 7.496719 1.6256802 -24.241833 1.8812445 28.975527 14.032547 -3.4716477 -5.817389 10.633467 24.681356 -14.535721 -7.1789556 -9.251138 9.001632 18.972818 -14.46544 -7.4791274 2.75432 -18.535765 5.8335724 16.672646 -6.691887 -39.19615 9.0925455 -7.4155407 2.6138794 18.03432 3.5749207 -1.0245578 -21.76834 -10.192841 2.8240047 -7.3238993 -5.763133 16.557499 -9.383751 24.709848 14.819949 -6.1117854 -10.806144 -2.3426545 7.9494534 12.386612 -4.2406497 2.095273 -5.32002 5.760085 9.948216 -6.334861 9.503331 9.739054 -3.5032723 -18.37001 -10.707482 9.455177 -13.184978 -15.122869 11.669116 0.82926786 6.720693 9.310321 1.8333318 2.6875677 0.8272004 -14.766522 -3.5606613 6.1202784 -10.485062 -2.5734158 -1.5980371 11.058976 -17.112553 8.407809 7.884409 -3.055372 2.486245 -4.8541837 -5.820532 9.137415 4.0854607 -2.2166986 17.013796 -0.65690273 -2.0948536 9.77319 3.9283955 2.9317436 11.0667305 -4.3723884 -7.0476513 7.1057553 -20.573166 -8.620238 -4.9403224 -14.916044 -8.336679 12.967017 -10.184134 4.8380165 -13.240904 11.516614 20.406322 7.685513 -6.916947 -7.1109953 1.3066869 -3.8157735 2.5144584 2.618711 -8.060429 1.4641124 -15.472252 -11.919516 0.91246617 2.3739457 -4.6891727 9.466688 0.41862538 -1.13596 -0.70018405 4.3131766 14.426999 8.8448 3.9418683 -6.2148066 -1.67347 7.4166336 -15.392306 4.8022676 -13.340156 -2.6949008 -11.111639 -17.958126 8.336678 -20.348608 2.5398965 -0.12119201 1.2324471 4.4646535 13.43291 7.4726844 -10.360008 -0.6374985 26.202831 19.811962 -10.864566 10.157823 11.547142 4.159378 -6.482843 -27.642128 -16.113045 -14.914616 16.49026 14.668956 -18.162287 4.909215 -0.3358804 21.269264 3.3478045 -1.0969844 -1.2408285 19.874178 -6.7731333 1.5533065 -14.141303 5.955226 -5.7278194 4.8837204 11.812403	Michellamine A is a dimeric isoquinoline alkaloid isolated from Ancistrocladus abbreviatus and has been shown to exhibit anti-HIV activity. It has a role as a metabolite, an anti-HIV-1 agent and an anti-HIV-2 agent. It is an isoquinoline alkaloid, a polyphenol, a ring assembly, a member of isoquinolines, an aromatic ether, a methoxynaphthalene and a member of naphthols.
189028	0.32733324 1.3791531 -0.2882731 -2.1146698 -2.3228314 -2.751949 0.4144709 0.99462754 -2.0398471 1.0077157 2.2126794 -3.5301564 0.61218107 -0.7789699 -1.130312 -0.85758495 0.09202846 -0.48541296 -3.062932 1.4577253 -2.4932482 -2.850828 -0.6662729 -2.6760163 -1.5098684 0.08043605 0.7789631 2.2904592 -1.2190573 -2.9775693 -0.21274516 -2.0281105 -0.71569467 2.909338 1.7003838 2.839177 -0.7574774 2.2465603 -0.24542049 3.7801194 -1.5468249 0.6776966 0.11049479 -1.069488 -2.3558767 0.45070916 0.42883715 0.42735916 -0.86208475 2.0084386 2.710945 0.8367301 -0.020326767 1.796724 1.5376928 0.5261791 1.0077227 -0.105853096 -0.17261447 -1.0711238 -0.20270997 -2.7099156 1.1808653 3.7760153 -1.7741888 1.5782968 2.2093186 1.0177367 0.78988844 0.6358975 0.4731077 2.1308885 -2.4890563 -0.5035932 -0.762421 -1.4512949 -1.8581812 0.62534803 0.3023286 2.1312017 -1.9239486 -0.95961845 -0.7958838 2.838627 1.4864553 -2.4437091 -0.73107636 1.0686796 3.1916294 0.09657051 -0.3066795 0.3650778 -0.21404281 2.2341373 -0.6937057 2.4796586 0.7619441 -0.22955716 -1.2652946 -0.4756058 0.9310368 -0.6969694 -1.6662562 -1.348613 -1.3577803 -0.9269376 -2.240579 -0.12742394 -1.3634074 2.0992162 -0.6442484 -2.162159 -2.793353 -0.09667716 -0.055835966 -0.18395397 0.7257198 2.4039407 0.63332665 1.9893328 0.5492187 0.4829394 -1.1281319 -0.54221284 0.28710938 -1.9775255 3.7717326 3.6468346 0.02078572 0.5870131 3.4566174 0.4956283 -3.7470403 2.3296685 2.0888405 0.42107117 -0.03043446 1.218294 5.351651 0.25041753 -1.3229467 0.06936675 -1.4151577 1.4216474 2.9786463 -4.6959515 -1.5090165 1.3812224 -0.029607698 0.77690303 -0.97656006 -0.7746496 -2.9328718 0.74707985 1.3063748 -0.40042442 2.5606737 1.4827082 2.421051 -1.0277644 -3.1595407 0.506959 -0.58323836 -2.4851477 -0.96409595 -1.7438611 3.6285024 1.9514118 -2.9320033 0.42149383 -0.07733175 2.6507287 0.9830836 1.6560864 -1.1797326 -0.89494646 3.7806609 3.768337 -2.4610143 -3.6249635 1.6533734 -0.41247234 -2.8350601 1.582079 1.7335123 0.87147826 -1.9793012 1.2382905 0.7023159 1.4711865 2.0033903 2.8451188 1.8034117 -1.742486 0.3260979 -0.7135057 2.5481195 1.4014344 0.041695934 -0.21218728 -2.3647375 0.13128863 0.46206558 2.2701828 -0.8375433 -0.38513058 1.8188336 0.6598894 1.5309999 1.7286141 0.34753314 -0.8856131 0.45749468 -0.6786552 2.0018659 0.47127897 -2.4299133 -1.283668 2.1287255 0.022329547 -0.7709126 1.9815189 -2.413539 1.7181295 -4.216004 0.95236003 -1.4184773 2.311833 -2.3920503 1.404228 1.6466281 1.7251494 -2.3066041 -1.3523674 1.3637905 0.5464412 1.225033 -0.97697526 -1.3930645 -1.1427699 -0.52397573 1.4605087 0.2644677 0.76386905 0.24078836 -2.0201213 -0.07215163 0.0025817757 -2.060047 -0.49846077 2.8577404 0.7967952 -1.0930026 0.5210363 -0.54110545 -0.58290946 1.3622645 -0.03342226 0.39380598 0.2940967 0.39313886 -1.9506857 -0.86902285 -0.7106575 0.067717105 0.86104286 1.4507147 -0.54786575 1.6165011 -1.9979801 -0.14959933 -0.9771848 0.6514032 1.7585723 2.2276382 0.26785263 -0.61466986 -0.9846598 -0.3775546 -0.9642574 -2.5130715 0.61874145 0.32708913 0.89975727 2.2116263 -0.24752861 0.2785977 -0.19590151 1.3180339 0.58907044 3.9669704 -0.7454284 2.4955623 -2.5403266 -1.125469 -3.4675496 -0.4775406 -0.27667052 1.5553982 2.0081213	2-methyl-3-ketovaleric acid is a 3-oxo monocarboxylic acid that is valeric acid substituted by a methyl group at position 2 and a keto group at position 3. It has a role as a human metabolite. It derives from a valeric acid.
440258	-2.376708 5.140831 -1.865894 -3.9902995 0.61444986 -7.0664153 -5.1350822 3.3970575 -3.4540076 1.0707775 4.843279 -4.7074423 0.92710066 4.556257 4.109365 -1.8280624 2.8448834 0.44459984 -7.527064 5.6023254 -3.8491635 -2.9869435 0.55818236 -7.0734615 0.8377664 -1.9117851 -0.2337766 5.6436515 -2.259464 -5.324978 -0.6460099 -2.0320585 2.9169192 4.0381656 -0.67236376 5.924196 2.7941997 3.077208 0.4973019 1.8289059 -3.6069226 4.290344 1.1568248 -4.1764207 -1.4492555 -3.0785182 6.083249 -3.371446 -1.6441674 3.8515093 7.5277324 0.03338456 2.6338418 3.4425159 -0.8126503 -1.4513814 -2.18846 -4.16461 -4.191536 -0.32123095 0.086077586 -0.71621966 -0.76225173 2.0883634 -2.1507604 2.7245026 0.2908414 0.030417092 -0.9252363 2.9186988 1.3591013 2.504978 -3.4651368 1.5147958 -3.2261941 -1.0051136 -5.4904504 4.177982 4.7268596 7.3162174 0.42992222 -4.365674 0.30906302 1.1937789 -0.5985579 -2.726624 -1.3045412 -2.5271351 6.2769337 -0.5325079 -1.962632 -4.8659325 -0.2068616 3.3452137 1.6936855 0.4735433 1.6901574 -1.9014997 -6.323516 -0.5630269 -2.100348 -3.0850625 -4.972767 -2.9589064 2.5194964 0.735286 -0.6147265 -6.299849 0.75482357 2.327244 -1.9642762 -4.473888 -4.7584434 -1.3347354 4.391241 -3.1563697 4.056728 2.97681 0.30134156 4.7052174 1.5278243 -2.168635 -2.8300982 -1.3492277 7.5292144 -5.363944 5.8477564 5.035822 -0.9658865 0.7475166 5.415347 1.430431 -7.8973503 3.7214444 5.0130925 3.2526164 -3.6348276 -5.0681367 2.3483882 5.514561 -1.6940165 -1.3040103 -1.9568518 2.2800474 9.065474 -7.638604 -1.8548799 1.4693966 -5.053409 2.3642206 8.068252 -4.8854213 -9.280068 2.4096172 -0.11212235 0.00030303 4.0711713 -1.2310766 2.0586665 -7.19148 -3.5524113 -1.8370191 -3.304895 -1.6142759 5.6132154 -4.255036 9.683632 4.4717345 -5.201769 -3.9539425 0.2094547 -1.5139667 5.9154873 -0.45747492 3.5862355 -3.3085182 4.5923653 2.0151873 -5.716764 -1.1163834 7.761295 -0.8733344 -5.148568 0.2299513 3.2039185 0.8438326 -7.1322837 2.6794553 -1.8352561 0.8678657 5.747155 -3.0940657 0.6512619 -2.015789 -5.563214 -2.6145835 4.0636168 -0.052090585 -0.14702027 -1.3833582 -1.3649911 -7.625668 0.91865337 3.918529 -0.78392047 0.9280004 2.1411695 -1.0555584 5.770709 4.0083704 -1.6528652 6.2195916 1.3088202 0.3574776 6.0243545 0.8460186 -4.4446177 1.9270115 0.9252983 -2.594682 2.746427 -4.36911 -7.997966 -1.5247695 -6.6064444 1.6325706 5.6526446 -0.63644344 0.26548877 -2.6053848 1.1349787 9.185779 -0.28967437 -3.1473267 -1.8814228 1.1381798 -2.4584024 -0.33527768 0.10074606 -0.8548601 0.6589018 -2.601543 -3.1825502 0.35096902 -1.3934507 -3.9649339 4.1214323 0.11865121 -4.8446016 2.2734847 2.6651042 5.4170423 4.487684 -1.3497089 -5.2159595 0.2867027 4.1352463 -3.4176824 1.9397749 -5.6075606 -1.8628085 -3.6708858 -4.824501 2.2550457 -5.6197977 -1.4047526 -1.3555653 2.1581707 0.9543592 2.6262205 2.1707342 -1.7734764 2.961987 8.544318 8.671373 -5.1928353 2.197784 4.785549 0.3327119 0.48934147 -7.74798 -5.6739163 -3.8443236 6.147574 3.9251184 -2.591898 4.960911 -1.0985367 3.4595747 -1.9560015 3.674834 -0.0053903814 6.025079 -3.1087217 1.4354655 -4.8277216 1.6602616 -0.008694738 1.6159995 5.855785	N-benzoyl-4-methoxyanthranilic acid is a member of the class of benzamides that results from the formal condensation of benzoic acid with the amino group of 4-methoxyanthranilic acid. It is a monocarboxylic acid, a member of benzoic acids and a member of benzamides. It derives from an anthranilic acid. It is a conjugate acid of a N-benzoyl-4-methoxyanthranilate.
56927847	6.988475 8.820083 -0.9801494 -2.4323652 -2.1533828 -4.689533 -0.26027825 4.31288 1.983846 8.998306 12.040682 -8.372543 -1.615267 10.101783 3.1774104 -2.6539407 11.864738 -0.32407787 -13.121106 3.9912524 -3.958074 -11.963867 -10.092118 -0.7725651 -9.767387 3.1298664 -0.8004654 15.595279 -2.9702759 -7.412129 0.4725165 3.012921 -0.5087672 5.3784046 13.589414 0.99971116 -0.45745844 6.6855 -3.9714255 -2.6433196 -5.268102 3.9858577 7.3887744 -8.642664 -7.6333933 1.9360458 2.4721553 -0.8621309 -1.5513701 2.4682524 8.328233 -6.364121 5.5434437 4.1260047 5.977832 5.339413 -3.142874 4.473186 -5.075702 -4.415398 7.9635463 -8.012914 1.3979894 16.809889 -4.084601 -1.7876532 2.4688134 1.8495648 6.321394 -2.4787648 -3.257599 3.4387488 -13.240778 1.7219297 4.738391 -1.2381021 -4.089534 10.429057 3.2543101 2.1201253 -3.6202345 -2.5208783 -2.8796237 5.964307 0.17261115 -2.93217 6.345519 -3.8696396 12.442438 -5.1737733 2.2521393 -0.21488826 1.1945487 1.0523393 -2.9131444 5.6469207 5.198649 1.2495571 1.2754394 -1.5650831 6.100087 -5.663341 -8.774012 -0.8819775 1.0928123 3.869119 -3.7259989 -7.5031548 0.99811924 11.739403 -9.193528 3.6401045 -2.0960405 -1.5806516 7.8552094 -4.419537 -1.4668845 -3.0148356 5.1599493 9.754068 6.244547 4.7364063 -7.574732 1.476326 7.277204 -13.893047 12.480087 5.731668 -1.9176316 11.345597 2.7740214 1.4460742 -12.393537 6.0763416 12.872094 2.2487392 7.583193 4.0116324 15.239095 9.567318 -5.1983023 -0.50251925 -1.6187747 6.5662827 5.3782454 -13.449985 -6.596261 10.381788 -8.922782 2.0475767 -2.2226398 0.6822981 -13.565695 2.6139362 3.2032228 1.1874311 8.419614 11.198057 12.675129 -7.09661 -7.3412156 3.1292427 -10.600482 -4.316203 -5.7316723 -1.2461754 12.30122 4.903768 -8.235771 -3.0226252 5.074216 10.699534 1.6159015 -0.21522753 -6.504075 -4.0663743 5.6628733 7.4686203 -0.1527024 0.4723963 -5.723047 2.0283806 -8.798802 -0.6940074 8.000065 0.84581465 -1.8228216 0.024961218 0.60885227 -0.2720142 6.025285 10.397112 5.8345923 -7.05189 2.6516345 3.0082035 8.706148 -2.5787072 -1.9744474 3.3160186 -1.890264 0.7235423 8.430102 10.38161 4.7230043 3.7625153 3.5219727 0.38332325 4.220665 8.012126 -0.31620607 -0.575157 -4.7324376 -7.765402 3.0290387 -0.18084747 1.1105517 -0.11749544 7.921463 2.9797006 1.2439611 -2.5053768 -5.5038843 2.0516315 -3.9103546 -7.313869 -4.8237324 2.2018046 0.64654934 4.7759814 -1.0677501 2.614058 -0.52996784 -3.4266577 -0.46982315 1.2512785 6.431051 -4.291972 -4.7863197 -11.467541 -2.6086757 2.2351494 -4.2688284 -0.89319015 -2.0156271 -1.3631611 -2.9153056 3.6573324 -1.5499098 -2.191158 2.6556482 0.9103477 -0.68788004 1.5451479 1.2123073 7.088535 3.5170774 -8.722013 0.1229662 -0.80273974 -7.769656 -2.4454794 -5.1138906 -1.0163226 0.3118044 -2.7634983 4.3443027 -1.5225899 5.2930574 -4.7180276 -0.6665218 0.06009704 1.8794429 2.2780285 7.864601 4.808515 -3.791082 -4.187861 -1.3061763 -3.0763946 -6.724232 -3.5438075 -6.341936 -0.87637997 1.9304597 -7.965917 -6.4040728 -1.8932196 10.756051 3.9308577 6.147314 -3.9372883 10.541606 2.6972277 -3.2723727 -11.114686 -1.7817377 1.4972701 4.528061 8.172894	Copal-8-ol diphosphate is a diterpenyl phosphate in which the diterpenyl fragment is specified as copal-8-ol-15-yl. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of a copal-8-ol diphosphate(3-).
22673275	-3.3082538 6.060095 -5.5623 1.0916171 3.5183885 -2.907884 -16.017952 -2.7296088 -1.7355423 2.9247546 9.6158085 -5.390823 -3.320809 11.246807 -3.7781186 2.808593 11.102519 -2.974039 -17.627558 7.633677 -11.374373 0.94253796 4.4848366 -6.392513 -5.8463197 -1.0746733 -0.0043658316 6.1355615 4.1074066 -2.2063842 -3.6588922 2.9826565 8.360896 11.527137 -1.1142191 4.094643 12.806406 0.6476622 0.43844345 -5.1269207 -5.322819 -3.4990537 -1.5551994 -6.3543286 -7.7369123 -4.3738356 9.148098 -8.787619 2.0505564 -1.6263433 6.211697 7.0281014 8.866226 0.14216618 -2.733182 7.2395096 -1.0664597 -7.9329805 -7.3208246 -6.343781 4.820839 1.164061 2.528406 2.4352899 -0.1372954 1.0794156 5.1125693 4.2153697 1.0357261 6.4440646 -0.8373051 7.5028133 -0.7928277 -1.1114571 -6.7693415 -2.2774262 1.860905 3.8485756 15.967682 2.9904566 9.545323 -3.5801225 -1.8027468 1.8088999 2.4907877 -4.9965334 2.3496888 2.6458035 13.250377 0.39285994 -9.860599 -14.434648 2.6390848 0.5072139 -0.16795573 4.155883 4.1079726 -0.230351 -6.1799436 6.741696 7.458488 -2.0935442 -0.28798196 -0.71770346 -3.820962 6.294878 2.5074635 7.024468 0.7407719 5.73177 -5.891992 -2.595767 0.27178282 -6.796567 -0.1222865 -5.4526954 -6.4916697 3.2303636 0.36295164 2.9520755 8.008484 -12.024056 -7.9302673 -3.3080611 1.1829166 -4.3032365 12.004046 6.898707 0.2415955 7.208465 4.7305536 -7.07081 -14.853314 8.878943 11.398591 6.8906846 0.01989147 -5.046168 2.0203047 3.840239 0.35405427 2.1083193 7.625815 7.8668256 9.653662 -14.956676 -9.2349205 9.850373 -10.647069 2.039176 3.9009552 -8.684003 -5.08133 6.533812 -2.351456 -2.301392 7.0068927 6.0918655 -3.34357 -3.4324872 3.63395 -2.7147846 -5.978356 0.40884948 -2.6572542 -7.5108876 16.13396 0.77847224 -2.5790071 -5.6945534 -6.3057218 -1.9583412 15.376157 -4.9669747 12.537235 -9.789478 9.061001 -3.5635407 -3.3449376 5.0102997 10.6860695 2.1690934 0.29973906 -6.810442 11.606555 0.44800982 -10.913941 3.6739287 4.999471 3.2440279 18.205694 2.326789 -1.7498734 -9.41058 -3.2129166 -2.3865604 0.86151016 -6.5028925 -2.795555 3.7608986 8.054039 -2.9274611 3.2161381 -0.26147258 -1.5556498 3.6164606 -6.6457925 -6.2582803 7.8877296 0.73443913 -6.2755218 11.161524 4.067195 8.511079 10.264095 5.9386015 -3.789673 7.7887926 -9.995084 -0.23632228 9.4644375 -13.08553 -7.678834 -8.807231 -5.814511 -2.3362439 3.3532035 -8.366311 6.1867766 -2.778056 6.549947 18.124928 3.5112088 -1.8629508 -1.4956335 6.4249215 -2.27933 5.741977 2.428258 0.98090327 2.5658247 -6.8056316 -2.794418 10.357168 -1.7334429 0.042716812 10.580263 4.97975 -9.678279 1.0889807 2.724021 11.625356 14.520057 -1.4058014 -11.903938 0.57743216 4.7575355 -9.424753 3.9247386 -6.76303 -2.6742651 2.6961539 -5.2150803 2.2466397 -7.677225 -6.055826 2.3165967 1.7804903 2.6372185 2.926425 6.658034 -2.5731442 6.6969757 9.708229 20.122095 -8.443109 3.4484484 5.9692616 -4.440813 -3.2847328 -13.591686 -3.8471315 -13.599176 6.051303 4.350658 0.31061357 -2.1912272 -9.449794 -1.3157326 1.3576217 6.5104766 6.744491 8.161348 -6.709221 6.9357414 -9.077255 0.14982659 14.911466 2.7063863 3.3558793	Fipronil-desulfinyl is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, trifluoromethyl, and amino groups, respectively. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a dichlorobenzene, a member of (trifluoromethyl)benzenes and a nitrile.
86453	-0.16774337 7.3294997 -4.771327 -4.738503 1.3567644 -5.267752 -10.001192 3.304225 -1.805863 2.0828567 10.105849 -7.8980346 0.5186296 8.672017 2.956132 -4.5403404 3.4113348 0.09192963 -14.447674 7.206291 -7.0381417 -2.5557988 -0.3790163 -6.96154 -3.5736992 -2.6606565 -0.71520823 6.47714 -2.764463 -5.67572 -1.0000654 -0.4944611 2.9700785 9.805002 1.286482 6.4913373 4.125001 4.2578564 3.2789805 -3.0412366 -2.5292356 2.5664027 0.05682364 -5.524175 -4.3559346 -3.2817428 8.445411 -6.6863437 -1.1534855 4.5511465 7.5383315 1.9013239 5.922035 6.166948 0.551718 1.9589674 -3.6412866 -5.575212 -6.8612337 -2.8431816 1.8650407 -0.76629025 0.6180024 5.0078344 -3.5726204 1.4038951 1.6284115 2.0954204 0.6879324 6.0405297 0.32437357 2.3894475 -4.6145387 -0.56387424 -4.5371623 0.20091692 -5.846441 8.633783 10.125905 10.489681 1.1327823 -5.628413 1.2300458 3.1202736 -1.5910388 -1.836161 -2.1339717 1.6771618 11.377368 -2.9621916 -4.9059725 -6.5813174 -0.027908444 2.579708 1.0270742 3.7403507 4.2123013 -1.942204 -3.8266687 2.9243283 -1.4595988 -4.042765 -7.088948 -1.9178132 2.4526215 0.74617636 1.4523876 -4.5753255 -0.80659324 6.2342234 -5.8364177 -3.387725 -5.5197587 -3.6498148 5.1818504 -2.4214551 2.9385722 4.14535 0.4428506 7.086051 6.251235 -5.9358683 -8.020586 -3.634545 8.612833 -5.9613485 12.321172 3.9578214 0.91213524 4.873328 7.9089494 -1.8502669 -11.385919 8.381316 9.777609 3.2428973 0.06464805 -3.9808831 5.5331864 7.8952446 -3.057138 -1.3759788 -2.6499162 2.4756956 10.037178 -9.448366 -6.682306 7.0057206 -8.075399 1.7447251 8.820218 -3.2373013 -8.957287 1.8535647 -2.0812361 -0.646176 6.7043633 2.475814 2.0192478 -8.215658 -2.38333 -3.2422113 -9.375592 -0.19664247 4.984431 -8.215168 13.53288 5.247867 -6.949608 -1.033959 2.1941142 -2.1789062 9.78871 -1.1313933 4.8433676 -3.4779646 6.605631 0.71584463 -2.6947482 0.084116474 6.915402 1.7696508 -2.3490317 -1.6390519 6.457623 1.3210278 -7.7062893 5.991517 -0.3683589 0.44581938 9.974417 0.45589733 -0.6196162 -3.26753 -2.7147455 -4.951753 2.1228578 -2.8243737 -0.5263561 -0.9153061 1.9468596 -8.922404 2.8201663 5.1724987 -1.0552058 4.6780267 -0.8164035 -1.0914772 8.004446 5.110291 -5.435145 8.764064 5.2207036 5.4300127 7.608391 4.949333 -3.1507401 3.491031 -3.1350174 0.43654022 3.7155347 -12.083208 -8.804053 -1.557725 -9.684531 -0.89679563 6.8306775 -5.4229774 4.5810704 -3.3387096 2.593932 12.6961 0.93241334 -4.5384793 -1.2498451 4.1869125 1.8544652 2.368687 1.2040665 1.6650807 2.670021 -6.732605 -3.6110086 2.256166 -2.9334478 -2.0611901 8.717576 1.0958103 -5.6950774 0.9761516 2.7202947 5.283924 9.3645935 -2.9955733 -7.2518554 -0.25585493 3.2512703 -5.19233 3.341165 -7.7640157 -0.431996 -1.7747898 -6.0679364 5.6654205 -5.414288 -2.6400886 -3.2677307 2.1616259 2.3349204 4.593599 3.4397538 -2.3374457 4.533615 9.206554 14.061388 -7.7920156 3.3029873 2.1354618 0.8250538 -1.2976471 -8.011882 -6.6530013 -5.2491627 8.3230715 6.7816534 -1.8265461 5.998806 -3.163668 3.2068145 -3.4994364 5.221121 -0.05124633 8.294938 -5.780569 3.4260535 -5.8882513 0.5313987 5.3302813 -0.3336689 4.705193	Cloransulam-methyl is the methyl ester of cloransulam. An inhibitor of acetohydroxyacid synthase (AHAS), it prevents the synthesis of amino acids in plants and is used as a herbicide for the control of post-emergence control of broad-leaved weeds in soybeans. It is not approved for use within the European Area. It has a role as a herbicide, an EC 2.2.1.6 (acetolactate synthase) inhibitor and an agrochemical. It is a methyl ester, a sulfonamide, a member of monochlorobenzenes, an organofluorine compound and a member of triazolopyrimidines. It derives from a cloransulam.
118987325	5.9808064 8.414016 3.9103186 -14.888601 8.088903 -11.38452 -4.0484233 12.024998 -10.4315405 6.540302 13.199052 -18.936325 2.2790587 -1.0110166 -2.766525 -10.163585 -6.539793 8.028962 -21.209074 0.58721316 -13.89363 -11.850778 -2.8721569 -23.93697 -8.9684 16.601587 0.6991322 18.302359 -12.1405115 -13.879134 1.6559377 -11.068407 -3.5735543 12.063388 15.209083 13.196821 -10.167719 29.436134 -5.511604 13.854087 -6.1284685 -17.398275 -3.7285562 -5.634686 -22.167315 0.61090165 -1.5520095 4.8235006 -0.50922406 11.053173 16.188572 4.2592707 13.121422 8.878861 13.161384 -15.277756 4.55889 -1.9286869 -1.6585882 -8.687105 -2.6818886 -22.601084 7.525332 24.974144 10.336695 3.0953927 0.91462743 -3.5301065 6.172866 -4.933536 -2.2585468 -1.1238804 -11.474903 12.035521 -3.5286725 2.8875778 -6.6500964 10.790325 2.6021912 5.8944163 -13.998996 -2.9970067 -0.08701873 12.974397 3.7950914 -2.785344 11.190177 7.3726635 26.288565 -8.537775 1.7127633 11.70108 11.480956 -3.7161653 -0.6754492 2.6486006 5.562186 0.8236354 9.988268 16.24531 11.344356 11.16991 -8.575684 -1.7126489 -18.571747 7.287289 1.9071028 0.97543603 8.044127 21.467657 -13.376304 6.944011 -18.869484 -2.7059884 7.5085926 2.16651 -3.049212 7.853207 11.783164 18.882666 24.29767 7.248599 -18.272787 1.2011238 7.552703 -33.44243 18.924532 25.376537 2.5346384 13.753326 23.693167 -13.321127 -10.35886 9.9925 13.428232 -3.6152894 9.671601 5.0733633 29.610106 -2.280012 -13.541851 2.7466776 1.2060887 10.395712 24.486273 -30.13653 -6.724778 23.576448 -17.49077 2.714456 7.7135863 -0.3410877 -18.516333 6.318011 -10.362735 7.5779653 10.927101 22.357428 30.048326 -1.7568173 -18.00039 6.7690177 -14.625829 -16.439358 16.4533 0.52558124 12.406537 19.23648 -10.01383 14.540348 10.871694 22.418097 -1.8234798 2.042905 -5.941645 -3.6024034 32.44378 12.718351 -24.094236 -29.44509 3.2171276 4.1806855 -10.357055 -0.77623236 15.785446 9.230612 -5.8096657 3.1675858 9.81496 18.355896 8.750212 27.708424 -6.7125473 -4.1284575 -0.9908358 1.3532836 0.36449668 13.772979 8.1543 2.8812706 -14.58074 -3.1269462 7.8888283 7.753054 5.998117 -12.669869 1.5313396 0.42879045 3.0110786 3.5010228 -7.516237 -3.961709 7.001115 -15.580876 -3.3143747 1.8704727 -13.099892 0.94368887 19.134142 -6.729418 -7.0031404 10.098011 -10.357494 7.1239614 -34.69521 0.32337236 -11.338807 0.31130892 -11.002775 15.208383 1.5525308 5.611408 -12.131698 -10.329414 5.6370153 0.054836318 22.274021 0.34458593 -9.412921 2.1923852 -1.5263516 -4.0759673 8.426782 -7.7395597 10.271394 6.7421246 3.217102 -5.473047 -6.7624903 13.16708 9.661846 1.9524242 1.336335 4.823799 1.2001591 -5.2400355 10.27086 -14.290229 -12.796807 -8.508618 5.734433 -10.753668 -1.7070562 -9.791944 16.191917 0.18586244 2.4068217 -11.912908 16.13714 -7.0757785 -9.926696 -6.7927856 4.959046 2.3592975 7.0487328 20.477459 -6.9247265 -10.026503 13.42811 -8.361353 -7.5083704 -3.8275578 -7.6131487 -2.1792912 18.657696 6.277638 3.987707 -1.1695302 11.986936 8.32179 19.434061 6.7446427 12.766338 -4.8385844 7.8822336 -17.30998 4.559245 4.3399434 9.227322 11.923961	N-docosanoyl-14-methylhexadecasphinganine-1-phosphocholine is a sphingomyelin obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a docosanoic acid.
5315773	-4.675439 1.7092516 -1.9698867 -1.7112064 -0.45909554 -8.558027 -6.022653 0.06369209 1.5464623 0.42432153 11.107646 -11.060069 -0.66432154 17.503345 9.318004 0.52793396 7.176774 -0.49723127 -15.327491 8.27291 -2.7757049 -6.3401933 1.635916 -5.5709205 0.5087019 -1.9724572 -2.0054536 11.060499 -2.4803262 -1.609249 2.109735 -1.1154796 5.893177 5.343203 2.379987 5.31769 -0.51069164 2.4022768 2.5559194 -3.3221025 0.42539367 3.6279473 -3.5709257 -9.520146 5.374406 -5.6613054 9.273468 -7.1425614 4.7791586 8.62529 6.7834625 -2.188881 3.745881 5.850937 -0.9403629 3.4683063 -6.613084 -4.4475546 -4.9136653 -3.3733878 -4.3973026 -3.6668332 -3.8895912 4.368034 -0.21547765 -3.8225117 2.0136895 2.4093423 -0.4336142 6.4816117 3.8808503 -3.340153 -1.0397171 2.154692 -3.0080242 -5.0801325 -9.457285 14.497969 9.68876 9.756749 -1.1294346 -6.4162784 -0.8311969 -0.228569 2.4899323 -1.1060201 -3.2790387 -4.7227106 13.670262 -4.364553 -3.2997465 -6.931736 1.3716099 -0.25036526 4.2128496 2.529194 3.3305545 0.34125647 -2.5378823 -0.01326482 0.56117904 -10.357975 -8.783077 -3.4481292 4.899134 3.9798722 0.26381624 -7.6127996 3.5205603 -0.8322227 -6.015811 -1.4017149 -5.312115 -0.26865482 8.79899 -4.1249304 0.8042381 -1.8773664 3.0998797 7.090237 6.3942485 1.2023649 -5.187911 -2.0731695 9.328275 -9.101465 7.2567625 4.79836 -8.904082 3.2667859 3.3879652 2.1637156 -10.39756 2.6041043 12.604099 6.592263 -1.6564001 -3.256268 4.6040134 9.943975 -5.258097 -3.149845 -4.450745 5.685336 11.808484 -8.288256 -1.7781779 0.7285278 -6.4771185 0.96232045 9.054385 -2.8213513 -17.030561 4.528076 -5.1971784 5.138878 7.8498526 1.2974114 1.6346333 -9.424378 -6.0277057 1.1959006 -2.1716378 -3.951426 13.345759 -4.7202296 13.038944 8.204606 -3.3290803 -4.3457165 2.8881354 4.104011 6.734798 -2.90297 2.0491366 -1.0604246 5.422581 2.5374606 -5.2469916 2.6463163 4.349348 -2.0528705 -9.205285 -4.696386 4.7795568 -4.176886 -7.199809 5.035696 0.56323385 1.9101797 3.652319 -1.7013516 2.1751509 0.14426553 -6.7460656 -0.40662897 3.552519 -4.3263845 -1.4114468 -2.3382654 2.4208555 -7.535083 3.3448966 3.951581 -0.29833522 -0.79180115 -2.5468152 -1.3213696 4.736169 2.7115037 -4.310804 6.0619287 -0.29900372 -1.0422528 4.3630366 1.6057743 -1.0951488 7.180018 -1.1218196 -3.7897491 3.4032476 -9.238708 -5.655207 -0.69569385 -7.0450487 -3.0410705 10.265571 -3.0703642 2.5271437 -6.07142 5.2429914 10.902111 1.1948924 -3.1780753 -3.98574 0.0702576 -2.7496638 0.43608746 -1.7672799 -3.1822174 0.44140092 -6.4008737 -4.861953 -1.3132218 3.3167136 -1.3023186 4.833393 -1.1586109 -2.5181088 1.4793532 -1.3129679 5.6505384 6.5421824 0.11462859 -4.098819 -1.5548818 1.8074064 -8.081563 2.6376014 -6.4160466 -1.750001 -7.1527963 -5.754925 5.7969756 -7.0235624 0.3553883 -1.7467346 1.2827816 0.5354005 6.0478764 5.6779947 -4.74746 0.30393744 11.834072 11.348876 -1.6676953 6.5259056 5.6404614 4.632207 -1.8122536 -12.330746 -7.4406614 -9.243123 8.183716 7.7561793 -6.5022354 5.3979664 0.5174315 8.127511 1.4389803 0.8966275 0.9442656 9.7684145 -3.3836186 3.1058314 -5.0131526 0.7652175 -2.2033784 3.099502 6.479445	Centaureidin is a trihydroxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii and Athroisma proteiforme. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, an antineoplastic agent and a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone.
54726726	-3.0726023 7.426122 -8.1993065 -4.391265 -5.022903 -10.685278 -4.1814957 2.620127 1.9179355 5.6765404 6.4286976 -10.83429 -1.258577 10.499137 4.55029 -2.8035405 9.511947 -1.6273853 -20.074833 3.7431593 -0.05495633 -12.886793 -3.8514605 -1.7104813 0.14389026 -1.6704063 -0.14377283 9.956818 -0.8323613 -11.133101 0.24116756 -2.7093592 0.2607916 8.572691 6.806734 3.0969737 -4.8628216 7.6239834 -1.1735433 -0.35851243 -5.2337275 4.1690593 3.6480246 -11.341969 -2.3281407 -2.3130252 3.1088622 -2.6793492 -1.7752714 7.621681 7.867179 -4.954315 4.3525896 4.302637 0.31722978 5.7207737 -8.176413 -2.215923 -4.9810243 -2.3273282 0.20897308 -0.96599495 -4.1178737 8.70309 -7.267615 0.8455019 6.080428 8.463382 -5.001697 4.885063 1.0340557 0.60633785 -8.085855 0.76992464 0.33943862 -5.863464 -6.0798154 10.027849 9.921162 13.788117 -1.3564184 -5.200032 -2.6946032 6.052969 1.0018052 -2.382648 4.068828 -2.484731 9.233714 -6.2041736 -0.83301246 -1.3033856 -3.2421675 -0.17006125 -3.4945793 4.502555 1.6966769 2.2766304 -4.466463 -1.2790967 2.4123135 -11.132592 -12.880658 -0.1102373 10.113028 1.4989624 1.0552489 -5.809067 -4.1069603 1.1769953 -6.6749034 -0.5029775 -3.321593 -5.1879196 13.244465 -3.2671282 4.90772 -0.2352113 1.0489684 10.458183 2.8206356 -1.0812508 -8.317701 -0.1539153 7.089245 -10.848056 9.282646 5.226664 -3.143448 5.8870745 8.510757 0.13685994 -12.769091 3.3530052 16.79324 6.306307 2.990362 -1.2713836 8.984869 11.450352 -5.00757 -3.4490218 -5.334666 1.4264421 8.965171 -4.932733 -6.0180187 4.1118026 -9.834156 -1.6990215 8.346255 -3.076742 -19.895657 4.5165834 -2.2599685 -1.5711813 10.846765 1.9219729 0.22758256 -8.9912195 -4.291378 2.7011356 -5.450709 -2.4574943 3.9850726 -6.012606 19.315454 7.52425 -8.537507 -6.758691 -0.22412999 5.204397 8.447736 -0.8355118 -1.5773919 -4.2615294 6.129009 4.030663 -5.49945 4.375066 -0.044843078 -2.9301333 -12.64541 -4.986147 1.7864319 -5.527172 -9.944406 8.18158 -0.23424454 -0.89751756 7.565213 3.5202425 1.9539559 0.42669022 -3.2679226 -0.50021344 10.513516 -2.4063685 -0.41043833 2.4626238 0.7525019 -12.322876 1.3175206 7.2236958 3.7515683 1.3084171 4.8438234 -1.6225823 7.2421384 5.2836475 1.2782742 9.515606 1.8043832 -3.846949 6.292263 1.8802567 -0.64903235 6.6566625 0.6452961 0.6037265 0.72082955 -10.163545 -3.2684963 2.8423064 -6.9988394 -5.118744 4.066247 -5.1123686 2.1057966 -4.0082836 6.76617 7.0417504 1.8468597 -2.209909 -3.850186 2.7742229 -1.7865183 -3.3581762 -1.1522839 -7.350478 -2.2891273 -3.9756765 -8.73685 2.2632692 -3.114833 -7.0627117 2.086398 2.1658418 -1.289967 -3.489534 7.084815 3.0336525 -3.1404727 6.1600347 -1.0890727 3.948344 4.422529 -5.5656896 4.7643456 -2.8369606 -1.485128 -8.90441 -6.2226806 1.4479867 -4.727104 1.4148605 4.353891 4.0029297 2.3753903 1.1036292 3.4040744 -4.5622835 -0.058854755 14.625182 8.483191 -1.5366436 2.110958 8.855601 0.30788985 -5.3693686 -14.707305 -9.058311 -3.7819748 6.5903645 3.9851317 -8.407921 0.14811134 0.92058843 10.922275 3.0005102 1.0935864 -3.2008646 13.369448 0.7463263 -0.6758828 -11.821946 8.525678 0.9689743 7.290818 9.575099	5a,11a-dehydrooxytetracycline is a member of the class of tetracyclines with formula C22H22N2O9 that is an intermediate in the biosynthesis of oxytetracycline by Streptomyces rimosus. It has a role as a bacterial metabolite. It is a tautomer of a 5a,11a-dehydrooxytetracycline zwitterion.
8785	-0.7177485 3.4099948 -0.27245036 -2.2467778 -0.3040246 -4.038726 -4.1076074 1.1111131 -1.8311889 2.0657604 2.2023022 -0.93297625 0.7953604 1.5968721 1.2086381 -1.4187651 1.0787594 0.3765108 -3.6358964 1.0402988 -1.083961 -0.44234514 -0.39298594 -3.1329365 -0.63764083 -1.7720656 -0.23473898 3.7935376 -0.96457154 -2.337305 -0.8030202 -1.4848233 0.2397506 0.22660348 0.16934554 1.9026184 1.6716883 1.1874222 0.51475465 0.2541718 -1.3129904 2.9728506 2.0003922 -2.4372184 -2.1874666 -2.399958 2.5913255 -0.714065 -0.5351346 1.7552705 4.009902 -0.12266954 1.3873947 1.4727361 -0.6587366 -1.315712 -0.6256405 -2.7542307 -2.4924648 0.026580736 -0.79529643 -0.28887698 -0.1602751 2.0848613 -0.86184585 2.4899714 -0.31764874 -0.98402536 0.52095914 1.6101617 -0.39460683 2.4180558 -2.3611388 1.0777843 -1.2445638 -0.6675786 -2.7103636 2.8111315 1.2278354 2.6989899 -0.18505509 -1.1214694 0.81245863 0.24301687 -0.72286546 -0.9710997 1.6366184 -0.81430453 4.214717 -0.892279 -0.7678821 -2.5253186 0.22676267 1.3245089 -0.046354763 -0.10936032 0.73174906 -0.13146874 -2.359143 -0.7054187 -0.35567167 -1.2362894 -1.7856805 -1.7338526 0.21264313 0.59380096 0.35464358 -2.977204 0.6908142 1.4035777 -0.52927834 -2.632521 -3.5863097 -1.5093288 2.849566 -1.8981917 1.9390014 1.6450539 0.2777297 2.2202284 0.06523648 -0.17767829 -1.5684631 -0.6894149 3.2995207 -4.4455404 2.1797361 3.6129074 1.5869143 1.200225 3.4105022 0.62003577 -3.6886165 2.3415337 2.81604 2.1321745 -1.3901799 -1.3438628 2.2403998 2.21838 -1.3919549 0.207829 -1.1164432 1.8323047 5.444804 -5.8670735 -0.28241652 1.2870033 -3.3359787 1.3131618 4.1518083 -2.6309073 -5.3661704 1.0010035 -0.34523597 0.56650805 1.7976133 1.0505407 2.622996 -4.0822067 -2.9324846 0.024326 -1.7721932 -2.513784 1.5576028 -1.0658581 6.235616 2.2195382 -2.9659917 -0.35683107 1.1279632 0.7429136 3.047036 1.3503737 1.1609833 -2.871618 3.4403517 1.4525058 -4.2206206 -1.7290635 3.7229064 0.01739519 -3.5188963 -0.21476397 1.5982678 0.8093676 -3.2982602 2.086532 -1.4923104 0.176004 3.5837033 0.10428397 0.5952865 -1.6434429 -1.1440558 -1.3284249 2.5715995 1.0299975 -0.06471442 0.3868579 -1.4269869 -4.245603 0.19570984 2.6866622 -0.07402153 -0.0023864405 1.3295188 -0.17192777 3.0084288 2.1884956 -0.6641677 2.2529347 1.1097294 -0.62949914 1.7493935 1.2868515 -2.4469073 0.634709 1.1577129 -0.34934938 1.1226093 -2.450304 -3.5093203 -0.1059407 -4.232714 1.17205 2.7473512 0.50928944 -0.73992836 -0.75911915 1.2476547 4.389533 0.49469668 -1.2644659 -0.97436273 0.8021599 -0.2544378 -0.49139953 -0.6274855 -0.61249304 0.004388638 -0.5029961 -0.9721256 0.04339288 -0.24771738 -1.964036 1.6434594 0.28753102 -2.223912 0.9235117 0.83771324 2.7148855 0.9161747 -1.4147885 -1.6542207 -0.2098657 1.5286331 -2.2019968 0.29006258 -2.1994205 -0.48901922 -1.2889975 -2.7803423 0.027377525 -2.49829 -0.7038605 -2.077572 1.074071 0.22164717 1.5057045 0.22307907 -1.0231661 1.3603321 4.2187233 4.4968653 -1.3161143 0.36650294 1.3498429 0.18406808 0.46889457 -3.7638242 -2.6501927 -2.39126 2.651998 1.919537 -0.6468448 3.2549765 -0.8790386 2.4147592 0.3903892 2.5073466 1.2223802 3.3616285 -1.0998573 1.7329066 -2.9147055 0.55947953 -0.02147127 0.036207274 2.5744717	Benzyl acetate is the acetate ester of benzyl alcohol. It has a role as a metabolite. It is an acetate ester and a benzyl ester.
17754204	-1.6701078 3.394358 -2.1423204 -2.104733 0.10983993 -5.640295 -2.0247993 2.55116 -2.1558661 0.058348045 2.9930577 -5.1323867 1.2303438 5.296678 1.7066652 -1.9015112 1.4898221 0.4725439 -7.942176 3.9636765 -4.3334446 -2.9770052 -0.6442766 -4.7382145 -0.24511415 -0.41267493 0.12552893 3.2485254 -2.2532508 -2.873083 -2.1498482 -1.0558023 3.5742822 2.4791949 0.89914715 3.708024 0.7516707 2.5085511 0.21408369 2.1801355 -1.0197495 0.6952687 -0.10615376 -3.2619324 -2.7051868 0.0020710777 3.3567166 -0.50731283 -0.6849842 2.6102052 3.1888485 0.62747693 0.55515575 3.0548234 -0.44347867 -0.81994575 -1.7842089 -3.0842843 -2.9771748 -0.70415974 -2.0983257 -0.48785853 1.4661199 3.152094 -2.918341 2.8587143 -0.46925217 2.2305093 -1.0219895 1.7597301 1.1857634 2.7275865 -2.900454 -0.8795608 -1.9334022 -1.5079978 -2.425079 3.9661605 3.1116586 6.355662 -0.3330719 -3.1578617 0.8192733 1.29111 -0.8811234 -1.2535999 1.210111 0.53462124 3.4527178 -0.67234886 -1.0899487 -2.4886894 -0.34049085 1.3993101 0.047872495 2.0746498 -0.80403185 -0.40574184 -5.3313093 0.1599195 0.071713045 -1.576457 -4.70198 -3.0244188 2.4999611 -0.52999854 1.3885612 -1.4463474 -0.093747996 -0.40704694 -1.0329802 -3.9340615 -4.0349507 -1.1726582 3.8829174 -3.4305458 3.8444636 0.7050051 1.6127158 5.5485387 1.1711998 -0.19879158 -6.4596524 -1.3153142 4.8672733 -3.962925 3.930384 3.9432614 -0.015162542 0.5851512 5.77853 0.16034278 -6.054481 1.7311052 6.9501276 1.8123399 -2.2152188 -3.3129249 4.287876 3.3092325 -2.3818448 -0.5618489 0.6386772 4.5550704 8.14662 -4.7494917 -1.2709793 1.629403 -4.4591846 2.165891 5.4000063 -1.7988815 -10.6116905 1.2091734 -1.3531401 0.50382596 5.234831 1.3855674 1.0708982 -5.1506224 -1.8285807 1.0791153 -2.066929 -4.2212815 2.6835997 -4.1962843 8.247926 2.8245184 -1.0530237 -1.8975813 -2.336728 0.47254592 4.1319227 -1.3929956 1.4161667 -2.1933217 6.151727 0.8131764 -4.1264467 -2.2911923 6.083486 -2.621963 -4.752994 -1.1341621 5.1349616 -0.3444186 -4.8613505 1.6849675 0.809899 0.18890472 6.9115276 1.7056949 0.6783225 -3.5588894 -4.217699 0.9793555 2.731452 -0.59080315 -0.92734003 -2.4143217 -1.2396977 -6.2107196 1.9690609 1.1271112 0.21884443 0.76767004 1.8256898 -1.130015 5.177126 1.959432 0.10797042 5.534955 0.6584837 1.0042869 4.574545 0.78598124 -2.4910839 1.8473892 0.7274486 -1.5150471 -0.5187705 -3.9853325 -3.8458533 -0.41597515 -7.521021 -0.25305915 1.82296 -2.1747146 -0.22063081 -1.2628683 1.2658123 5.451572 0.26522854 -1.7801752 -1.332797 -0.05657921 0.41610646 -0.15268008 0.89921594 -0.7336576 1.7638818 -3.364541 -2.1595936 -0.07400119 0.021792164 -2.9287496 1.0297294 -0.32142892 -2.0996063 2.387434 3.2320254 3.7123616 0.3535151 1.2758087 -3.5448036 0.33079886 3.7394257 -5.3064437 1.4134419 -2.496221 -0.20336634 -3.7352242 -4.018183 2.1225991 -4.0365343 0.58063334 1.2421095 0.8382355 2.1182816 1.1334996 0.7583852 -0.4310636 1.4874495 6.249639 6.533746 -2.3136823 1.9098126 2.9216027 -0.7629921 -2.467093 -5.573202 -5.082158 -3.233032 3.887096 3.909793 -3.385215 2.8037233 0.46493924 4.687891 -1.1391156 3.2877665 -0.10825833 5.060339 -2.916621 0.19953126 -2.5356374 0.847177 0.4249701 2.3680553 2.2662437	2-hydroxy-L-tryptophan is an optically active form of 2-hydroxytryptophan having L-configuration. It is a 2-hydroxytryptophan, a non-proteinogenic L-alpha-amino acid and a L-tryptophan derivative.
82494	-0.42952946 4.23319 -0.033072613 -3.7997715 1.4153847 -5.930314 -5.2705293 4.3320527 -5.0999947 2.6872444 5.419271 -6.0925756 1.8367176 2.2125647 2.35554 -3.040467 1.0126771 2.0750015 -7.9184055 1.8501247 -4.8808413 -1.8646278 1.6883616 -7.5385723 0.39210632 1.2319255 -1.5023429 6.7405095 -4.0588946 -5.1260195 -0.93271774 -3.0420184 1.5105108 3.6674545 0.6552544 4.102143 -0.08359544 5.750309 -0.0535981 3.4221833 -2.946475 -0.068281375 1.4708441 -4.0104876 -4.118549 -1.8639455 4.6767354 -1.3119069 -0.6391963 3.6349068 6.5790195 1.4215537 3.7020912 3.3967018 -0.045758694 -2.8265285 -2.05117 -4.2817554 -3.4139361 -0.24198867 -1.8888966 -3.19793 -0.57317805 4.529162 0.908066 1.5482001 -1.1903381 -1.5558151 0.8802673 1.3317298 0.18035847 1.6063896 -2.833581 3.3316207 -2.3264906 -0.785926 -3.511508 5.5468016 3.577324 4.370414 -0.060782403 -2.3746428 0.8387834 1.280273 -0.51227367 -0.80714923 1.8019881 -0.46992707 7.926931 -3.2551832 0.09907587 -2.2553535 1.0912642 0.956624 1.3700169 0.13848491 1.3242217 -0.3605259 -1.7600132 1.9188372 -1.3206797 -1.0453194 -4.0068517 -1.3974147 -1.9846858 2.7820592 0.9810034 -4.6652675 2.2239769 3.8669295 -2.8599966 -1.2916236 -5.396003 -1.706836 3.701137 -1.5520629 2.2166476 2.05216 2.365525 5.644951 4.024827 0.13294342 -4.3230658 -1.7470864 6.658411 -8.9428 4.427459 7.454504 1.2087902 2.6142972 6.9523177 -1.5132422 -5.7554464 1.7575932 5.8941736 2.3663368 -0.99431396 -2.4626088 3.6655805 3.4158022 -3.9992619 0.37762898 -1.1714609 3.9426434 9.854585 -8.144582 -1.87382 3.085315 -6.0818057 2.432668 7.178989 -3.4170713 -9.873872 1.8021809 -2.885726 1.4221187 3.4824085 2.4971223 5.5111585 -5.506615 -4.521903 -0.22328912 -4.3767114 -4.2103424 6.074083 -1.4947841 7.5763044 5.9975414 -4.2187247 -0.04919876 1.7393631 1.904655 2.5022054 0.80032796 1.8073803 -2.8869784 6.945147 1.3081722 -8.331567 -4.584009 6.129105 0.5605435 -5.4378133 0.29431254 4.855426 2.1594148 -6.151433 2.0628057 -1.0564456 3.0964317 5.3674207 2.2577348 -0.8074627 -1.2960663 -3.782281 -2.1990561 3.3472538 3.0187714 0.14865553 -0.20429623 -1.5565863 -7.042097 2.57151 3.09464 0.48586673 -1.1811389 0.6102875 -0.38586155 4.089147 3.4856753 -2.929275 4.036749 2.7758117 -1.9529749 3.9726484 1.1222175 -4.407884 0.91797185 2.3904908 -2.8849506 0.6339709 -3.2196994 -7.1317596 -1.1402744 -10.290385 1.8503444 2.9430015 -0.61119014 -1.2642881 -0.2719803 2.4182303 6.9471297 -0.5118792 -4.3269744 -1.834131 1.0199504 2.4654877 0.47768137 -0.19967593 -0.33429715 -0.20326528 -3.2846117 -0.24292478 -0.7064863 -0.44286716 -0.9391353 3.777545 -0.49478474 -5.015434 4.2509804 2.5837665 3.4901042 2.2225904 -1.478691 -2.6499064 -0.59412 4.350398 -3.9468377 -1.862712 -5.8154993 0.185283 -3.7154386 -3.6724834 0.59697855 -2.1747787 -0.29291672 -2.6019716 -1.7368615 3.1219575 2.2737508 0.053859662 -3.3578463 2.2726529 6.717533 6.786811 0.29117787 0.6410894 2.1197748 3.054875 -1.8449543 -6.6838245 -5.817255 -4.217135 3.9236522 4.771825 -0.13945508 4.693572 -2.5582867 5.331557 1.4955018 4.7125454 2.501604 6.188124 -1.5177317 2.9250312 -4.8438735 2.5102768 -0.10998205 1.9865249 4.4014287	2-naphthyl octanoate is a octanoate ester obtained by formal condensation of the carboxy group of octanoic acid with the hydroxy group of 2-naphthol. It has a role as a chromogenic compound. It is an octanoate ester, an aromatic ester and a member of naphthalenes. It derives from a 2-naphthol.
86290016	4.0508957 10.042518 2.5372267 -8.40539 2.2881582 -8.896732 -3.6427722 7.288905 -6.5669427 5.141816 10.005505 -9.148963 1.5814923 -1.5156238 -0.81684595 -4.82644 0.32663083 5.560726 -14.71658 2.4607453 -8.4966 -7.187262 -2.4568112 -13.451871 -5.8342066 8.09615 1.8582886 9.837437 -7.1023464 -7.76604 1.3064224 -5.3914685 -1.2262908 8.121218 10.438394 7.883343 -3.5964823 14.6739855 -2.8946347 6.8774385 -3.2726064 -8.727255 -1.8196402 -3.7755651 -12.904653 0.8902647 -1.0104029 3.3201606 -1.5231361 6.9981236 10.050204 4.6624994 7.6755037 7.073659 7.43518 -7.567372 1.9480085 -0.15835945 -1.4077322 -6.378367 -0.7455478 -13.063086 5.149533 15.999112 5.2235765 1.5488836 0.8138193 -2.3334453 4.934075 -2.1049817 0.19010025 0.14943007 -8.682752 6.1376157 -2.429957 1.9721081 -4.5930343 7.1396523 1.6310099 2.885158 -7.6010184 -2.5658426 0.5999573 8.66818 1.3111914 -1.5627289 5.189789 3.483046 15.033985 -6.911757 2.1663918 5.606369 6.4339952 -1.6486998 -0.139443 0.9866489 3.9769752 -0.21471226 6.246426 7.489469 7.873309 6.1357594 -7.3524175 -1.9952196 -8.488336 3.4898884 0.8615993 2.2197793 4.378712 11.276042 -8.009086 2.4298933 -10.186103 -2.3755422 2.8251767 -1.1918201 -4.422982 5.045112 7.563589 10.857378 14.149756 4.230251 -9.91897 0.5076397 6.7431407 -17.234926 11.24594 14.644622 -0.21730408 9.332296 13.37095 -4.9046364 -6.862094 7.0238986 11.093442 -4.323647 5.981894 1.7820154 17.478777 1.3010265 -5.4217367 0.83135915 1.2114428 7.2833996 14.510326 -18.82209 -5.4095097 14.225235 -11.439347 2.0037026 4.8255744 -0.21320666 -11.153151 3.7674344 -5.776962 3.9589295 7.814903 13.695081 18.325315 -3.2267392 -12.677746 3.3753424 -8.582118 -8.612917 9.438781 -0.244332 10.182648 9.111899 -7.3648 6.94567 5.0274577 13.236692 0.04792424 -0.018465862 -4.112655 -1.0871603 18.801971 7.8795304 -11.614098 -14.605978 0.5516754 1.8148365 -7.051988 2.4768896 10.053654 5.6766186 -1.0160043 -0.90590775 6.0076423 9.129354 3.989214 15.593505 -1.2834034 -2.9071066 0.1377193 3.08922 3.396464 6.5898414 3.7136185 0.6170447 -7.3029766 -1.9622656 5.775104 4.892959 3.1676354 -5.8464904 0.4715437 0.25373954 2.5832703 2.54904 -3.0518608 -0.82460093 5.3184366 -9.420015 0.3320663 0.9763519 -7.095752 -1.265662 11.387588 -3.8318298 -5.3194776 6.4525704 -5.3564415 6.6114597 -19.290222 1.2443241 -7.3294287 1.0863417 -7.7092333 7.884472 0.4380363 2.876926 -6.480372 -4.8099833 1.3764117 -1.2544764 12.488638 -0.9310706 -6.7283874 -1.1153313 -0.44690606 -2.6112292 4.2244654 -4.0721593 6.9140306 3.6212616 0.09687832 -3.9644637 -3.862684 8.909052 7.7117605 0.21740581 -0.46167964 3.238758 2.2324543 -4.073684 7.6229167 -8.394496 -7.7838287 -4.140575 3.150493 -6.620663 -2.1735568 -5.0640926 7.547819 -0.3077528 3.7157938 -6.1110983 9.419134 -5.639393 -4.689728 -3.2939095 2.093251 -0.37071952 3.830736 14.171018 -4.61846 -5.8164673 8.052166 -3.269963 -4.0035114 -0.43937233 -4.0836415 0.012109935 11.682315 3.1869972 1.8793037 -1.8098601 8.340339 5.685587 10.371104 0.76619405 8.345473 -3.0927243 3.551505 -8.079366 2.4766283 1.8338714 5.7476225 5.926269	N-hexanoylsphingosine 1-phosphate is a ceramide 1-phosphate in which the ceramide N-acyl group is specified as hexanoyl. It derives from a hexanoic acid. It is a conjugate acid of a N-hexanoylsphingosine 1-phosphate(2-).
4632710	0.048700564 3.0398848 -0.3268062 -2.1640182 -1.7436142 -4.7885327 -0.5740778 1.5467275 -2.2579083 0.9479351 2.8102038 -5.416712 0.35746226 -0.42222703 -0.9924069 -0.61060965 -0.21834719 -0.35468742 -5.7561493 2.4608762 -3.8107097 -4.070506 -0.55429155 -4.396798 -1.879041 1.1820605 1.0350332 2.1247065 -2.1433854 -3.7732623 -0.54876125 -2.2025688 0.052346036 3.968199 2.0356617 3.7425838 -1.3595476 3.2748883 -0.19185276 4.969888 -2.6004581 -0.109997764 -0.50888747 -1.0087285 -3.5821035 1.2223375 0.14506286 1.2469541 -1.4893099 3.111511 2.9219859 1.8451302 0.0013399571 2.462071 2.6555758 0.3205918 1.0003204 1.0967898 0.25788435 -1.4237281 -0.7183764 -4.2987075 2.4085784 4.9582405 -1.395335 1.8840872 2.6101887 0.22757834 0.5843778 0.60302424 1.7071133 2.313925 -2.9253473 -0.017253075 -1.5831859 -1.316391 -2.2395537 1.1831642 0.22396857 2.4043014 -3.0951462 -1.9138119 -0.24563919 3.4687638 1.3166919 -3.3318775 -0.36832878 2.555583 4.2095375 0.0407331 0.44432044 -0.4458531 0.034540515 2.0838537 -0.1759862 2.6738093 0.3151602 -0.71886927 -1.4821758 0.31732503 2.0444965 0.6113802 -2.8720083 -2.469264 -1.1792608 -0.37476042 -3.1091049 1.8461108 -1.2908994 2.2875562 -1.2538909 -2.4068346 -2.6456602 -0.5442049 0.29433313 -0.7283442 -0.04961975 3.2336533 2.4138248 2.6923008 1.4924263 1.3495929 -2.893313 -1.5989472 0.40540075 -2.2341971 4.1836596 5.3481874 -1.5259159 0.30532783 3.7318065 1.145578 -4.007383 2.2149587 4.1295896 -0.010769114 -0.32627803 0.62314814 7.5021973 -0.48305386 -1.9308296 0.12245576 -0.19969305 2.9770753 5.4630275 -6.011565 -1.923898 2.0513873 -0.36458018 1.3667865 -0.25689375 -0.8211645 -4.3793116 1.2871224 1.2235727 1.0004892 4.57922 2.6730962 3.5130572 -0.26784632 -4.362652 0.93871206 -0.84628403 -2.9261568 0.41965228 -2.5029237 5.8057685 2.046367 -2.6482391 0.90090436 -0.15157546 4.0070405 1.2773553 0.97556275 -1.5307759 -0.11636916 7.032525 4.852268 -4.0360303 -5.565371 1.7125185 -1.5579138 -4.693428 1.836154 3.1396878 1.7031171 -1.8177811 -0.09680553 2.5560725 2.3482747 2.9106035 4.5022144 1.7804283 -1.8384256 -0.108892925 0.71291935 2.3934267 1.7079357 0.373487 -1.2769258 -2.5820289 0.78029287 0.9267579 2.2410824 -0.15548733 -1.1843067 1.617622 0.37181708 2.4680715 2.108479 1.1543821 -0.35539362 0.45964038 -0.4925654 2.4679494 0.8130972 -3.8339214 -1.5459621 3.8375556 -1.1079174 -1.7410733 2.250862 -2.46274 2.9865224 -6.240213 0.13080087 -2.9624457 2.7475166 -2.9434028 2.3806288 1.3136216 2.404447 -2.5563338 -1.1991078 1.3175418 -0.38560262 2.0626397 -0.5808585 -2.4112704 -1.2380377 -0.85402656 0.453709 0.5981033 0.5539248 1.8677812 -2.139701 -0.47189325 -1.0511566 -2.8345506 0.28752723 3.8641937 1.4568745 -1.8614753 2.451427 -0.6822381 -0.71062297 2.709561 -1.5165814 -0.39012802 0.8313707 1.091174 -2.8901932 -0.85670036 -1.5195218 0.2271888 1.1367688 2.8214188 -1.3522234 3.1910348 -2.8303208 0.30559534 -1.0233356 0.3556214 2.3919895 3.8030944 1.9449512 -1.3250761 -1.8414373 -0.3210246 -1.3237822 -2.7049508 -0.091625005 0.7812336 0.9552648 4.2545414 -0.4272815 0.36548734 -0.47354716 2.4081564 1.2466087 5.041993 -1.4419997 3.82482 -3.6855934 -1.4391809 -4.6704364 -0.83654374 -0.48422387 3.4384747 2.1308203	3-propylmalic acid is a dicarboxylic acid that is malic acid in which one of the hydrogens at position 3 is substituted by a propyl group. It is a dicarboxylic acid, a 2-hydroxy carboxylic acid and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 3-propylmalate(2-).
132282513	-8.469611 11.761453 0.34357256 -17.396166 7.5851154 -24.243652 -12.26951 11.233837 -11.985826 1.6307156 12.749525 -16.25415 8.975385 8.597559 7.0904245 -7.2736835 -0.31548294 5.079661 -24.607012 14.017216 -20.547482 -10.49204 -5.626378 -19.388409 -2.554663 3.9033968 5.3169093 13.16912 -12.735008 -14.454451 -2.3844182 -8.902018 8.039345 7.2324176 -0.060184594 10.818586 7.0273743 9.221255 2.086397 14.9484625 -7.3766212 -1.1229446 0.1461677 -5.795733 -17.794077 -6.455343 12.627785 0.61773217 -6.2643623 13.96869 16.027283 7.1445932 5.586853 10.702844 5.02391 -6.2012343 1.7079052 -6.1874647 -9.771765 -3.5888827 -8.79524 -3.9323416 10.815386 4.562571 -11.533296 9.845407 1.8354039 1.6770217 -1.3419116 5.165915 -0.51557475 14.619126 -10.753604 0.4403564 -9.835945 1.9749897 -14.065714 1.8879445 9.109461 21.460922 -6.1203 -8.530254 0.47254884 7.9042006 3.4833019 -3.8069503 10.310234 4.4160357 14.572592 -1.3747884 -4.421746 -7.6579094 -5.002532 6.2351017 -0.22446655 1.8661816 -0.29469258 1.488902 -23.182306 0.4460618 -1.1196631 1.435673 -15.659577 -14.112813 10.801544 -8.073169 1.7322605 -8.833604 0.6358837 11.118622 -10.885979 -19.550835 -13.479319 0.32840845 13.207024 -10.562664 15.461432 9.316717 8.391875 16.62273 6.555854 -4.468439 -18.355253 -1.3233643 22.65301 -19.506916 19.814972 24.952953 5.3425055 6.9092484 26.571991 3.893415 -21.008858 11.996697 22.715351 3.3187022 -8.448064 -16.937328 21.906569 10.181896 -2.8399296 -5.112222 7.6420217 19.365515 29.536938 -27.145641 0.9472476 6.340272 -24.413836 4.327622 20.292933 -4.57401 -28.005064 2.9573622 -6.6296372 -0.99593794 18.71656 4.032759 10.775577 -18.799412 -13.203541 3.4632876 -11.21743 -17.971178 13.567772 -22.08295 30.01732 7.483927 -8.207036 -5.7448516 -10.932441 3.9985437 14.903108 -3.235797 5.5516324 -12.719607 23.03074 11.245207 -22.166664 -20.086737 25.116785 -6.500202 -13.903178 2.3560114 21.816637 1.4232179 -15.947824 7.797305 1.3283162 8.279111 31.771544 8.3678665 2.2426026 -12.593482 -15.449336 0.64517987 7.1444407 1.4192685 -1.1046088 -10.577934 -2.0676026 -28.263096 8.091634 6.5772805 -3.101684 1.3610533 10.065486 4.964016 21.106153 15.336081 3.121964 15.649664 6.794667 3.1491625 13.230079 9.700321 -18.439781 8.353528 2.1614037 -5.2393928 5.0182796 -11.77851 -17.538204 -2.0107806 -24.582237 2.174383 7.1386 -4.2930994 -7.0189695 -0.8831767 -2.2396457 16.666449 -7.609428 -10.085412 1.368772 5.446075 3.069538 2.0303233 3.960344 4.7495956 11.135305 -8.282817 -8.826737 -3.7942417 6.781124 -12.525708 4.4526043 -0.5102385 -12.220265 10.798509 14.280559 17.305067 2.5005293 6.145241 -18.302536 2.4782543 19.928701 -17.452297 5.2943544 -10.725884 -0.13173184 -13.3740835 -11.727818 6.4051633 -10.958169 -1.9847184 3.4393706 9.379752 11.98832 0.73600954 -0.40330508 1.1184335 4.7361226 24.027452 29.874907 -16.069263 7.1798368 10.56432 -8.194646 -4.0648336 -14.244356 -13.541839 -12.159533 18.488535 18.850798 -9.297773 8.860149 1.6438271 12.964245 -8.262843 21.92737 1.4981196 15.29427 -9.635189 -1.571974 -9.993765 5.328247 -0.004153136 9.660267 7.923105	Trp-Tyr-Gly-Tyr-His-His is an oligopeptide comprising L-tryptophan, L-tyrosine, glycine, L-tyrosine, and two L-histidine residues coupled in sequence by peptide linkages. It has a role as an epitope.
14108943	8.050928 4.846092 -0.55315256 -3.0051048 -6.375019 -0.62823987 -5.12403 -2.9352107 3.207434 10.398037 13.7002325 -9.744971 -4.168096 16.005878 3.4124784 0.036632165 18.56158 -2.5938363 -10.52036 5.136209 -4.0797386 -14.520091 -10.391965 3.1817887 -10.696897 3.989039 -2.6246047 18.885159 -0.6050491 -9.333153 4.0434704 3.1357455 -3.2049592 7.2198772 14.833134 -0.874035 -2.0478456 6.4615674 -6.891631 -0.57451504 -8.2908325 5.0139747 19.332905 -5.6095023 -3.3899996 -0.69148624 1.1152549 -1.3316255 -3.0410557 4.550648 6.108137 -8.856302 4.4198275 0.18883824 0.64947295 13.595874 -1.5249099 11.6150675 -2.2587013 -0.82474065 9.569995 -9.435939 -3.842807 18.649242 -4.6153054 -6.0353937 3.1051586 5.055754 3.2445612 -5.7913847 -9.429559 -1.0798296 -8.931145 -3.3678274 8.045239 -5.201121 2.9177144 15.39509 5.2039557 5.911392 -3.957549 -2.2232583 -1.1661693 10.768999 2.848753 -5.713504 4.1926713 -8.111718 15.972052 -5.0960464 6.8045664 -1.7994145 -7.2411056 2.8232355 -1.309942 8.668693 -2.5499682 6.3047113 -7.0157213 -3.8647604 1.5917412 -14.618448 -6.912634 3.1128085 6.9284678 9.050632 -8.755312 -13.159047 -5.767763 12.845183 -10.994625 7.8670425 4.1788645 -2.7435596 10.678089 -7.370124 -0.31608146 -4.106621 6.1188416 11.748233 3.6569731 7.331916 -5.0808434 -3.0395916 12.9811125 -14.546435 11.873331 2.7999763 -3.0368605 10.459636 0.26590008 1.0249331 -13.317167 2.6305308 10.199226 6.8175397 6.198668 4.506031 13.746359 9.577353 -8.445101 0.03508348 2.4587212 6.7177095 -0.45610404 -8.479472 -10.626988 7.161495 -4.28312 -1.64193 -8.965217 -1.839724 -8.493218 4.048781 7.4147964 -2.7499309 5.011737 5.8772182 10.675112 -5.955249 -4.6115694 3.6206493 -8.717908 -4.091446 -16.061163 1.5514135 11.859816 2.858948 -7.5776906 -5.131651 2.685303 8.543796 -1.0636437 0.65047383 -5.419834 -4.6019583 -3.8074458 8.531742 -2.9016087 3.2108872 -8.069619 5.7906704 -10.112111 0.8096347 7.8497744 -0.10574241 -6.704192 3.691766 1.716366 1.4104885 9.840086 6.3202906 5.8860784 -9.398776 6.969094 1.1579065 10.138375 -2.9629042 2.0038795 4.4416227 4.440265 5.6522713 6.5475492 11.693422 5.5400624 6.3425713 8.302642 -0.4730914 2.9770923 6.8164268 0.90207434 -2.702514 -8.591534 -10.628021 4.673564 0.70409083 1.5153744 -4.233963 0.9126727 5.3634515 7.798439 -6.781021 -7.2122855 -1.6830844 0.65024865 -12.641323 -3.454784 2.50445 1.6641049 8.563949 -2.9693673 -0.5129211 5.690272 -5.159457 1.9153935 4.3960915 4.448645 -0.9761303 -4.478523 -14.920273 -7.0711966 0.27256337 -8.857002 3.3352027 -9.595169 -3.3079066 -1.152313 10.267474 -5.294166 -7.1197057 2.4409583 1.3079923 -2.8994913 1.2430408 0.73964185 11.25321 7.1127033 -5.4486537 3.611339 -1.8828322 -12.186306 2.928952 -9.14585 0.33475515 -5.898732 -7.509539 3.3655887 -2.0111756 7.2420816 -4.1274157 1.1143118 -2.50846 -4.9831076 14.153534 9.247636 -0.56040037 -3.555076 2.7471554 -5.0706563 -8.72325 -15.79756 -5.3214235 -1.6041663 1.4429963 -1.2008088 -7.9237614 -16.352026 0.71552 14.089055 6.73562 6.043572 -3.1994724 17.013254 6.3624353 -6.862592 -16.902054 1.1699408 -4.3402004 2.0955029 8.992826	29-hydroxyfriedelan-3-one is a pentacyclic triterpenoid with formula C30H50O2, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a primary alcohol. It derives from a hydride of a friedelane.
44602421	-5.9008527 11.028315 4.44386 -16.089973 -1.3290373 -31.852606 3.5468228 5.9421253 4.9913206 3.770236 7.5107584 -14.499821 -6.010356 -3.5185215 -0.51833504 -8.747569 1.7404408 -10.831409 -30.981264 16.517265 -18.644493 -23.520681 -14.686623 -17.521965 -12.550115 4.064484 12.420555 13.151903 -5.3223267 -17.496773 4.932423 -10.109426 2.7981255 21.005436 19.74688 10.728585 -6.434626 17.390121 2.1030207 15.915678 -10.992099 3.6008008 -6.164607 -1.754777 -20.049538 -2.9392347 -0.23008949 12.148334 -5.0904584 29.927868 17.002064 1.7695804 10.694484 10.275882 24.50756 -2.9838617 5.6366467 13.585662 -3.3557158 -7.434056 3.1384487 -12.981336 15.452199 13.734426 -16.923807 9.468701 15.507482 8.42735 2.1588745 -4.379794 1.3320717 14.386995 -25.349836 3.430664 -9.961988 -6.8695717 -26.361862 7.214609 2.6003928 14.556719 -25.456638 -13.743766 -11.628665 13.57549 14.297191 -11.564564 5.737807 12.267073 20.247358 -1.437316 -4.5119777 2.1230905 -2.490706 16.090733 -4.6444454 -0.23966855 10.788596 0.9648721 -6.6248817 2.177579 13.820176 3.5862854 -18.882952 -7.418071 5.318541 -3.8643422 -10.0854 -0.23545481 -1.2381238 17.357456 -18.299995 -3.8072128 -9.616732 2.4682624 13.44541 -12.493539 -0.5629455 16.056396 11.404233 17.911985 13.570826 2.8507965 -16.011353 -5.470549 14.260526 -29.810146 34.670113 25.217625 -12.723336 13.41075 18.01209 6.3360944 -25.083601 29.948545 27.746096 -0.84846187 -2.0137613 -4.5148287 38.83669 11.703971 -9.375643 -5.954368 5.36319 15.174655 34.427708 -28.132002 -10.207847 24.91997 -22.421448 -0.28342012 9.539337 1.924955 -16.826097 11.266205 0.27502248 2.4634707 27.830263 15.217718 31.64957 -10.202724 -33.896496 0.10952727 -15.932408 -12.240516 8.075507 -13.417492 41.696434 15.478595 -21.476328 1.4085484 4.121801 20.419044 11.037953 1.8888254 -5.3368683 -8.933667 34.35936 30.611313 -22.959045 -25.190874 1.4479936 -1.2886271 -16.050406 9.580027 11.0940275 4.234792 -3.265402 -2.9396763 10.226473 10.594661 19.280352 16.200098 7.065625 -3.4836783 -2.1099865 5.179173 7.9865503 7.6928654 5.9177694 0.21265271 -9.812595 -7.068911 9.036196 22.902039 1.2083561 -5.152262 9.143018 7.0441732 6.4803348 12.74732 3.4737036 -5.357184 -5.3964324 -6.4654493 -1.1007324 14.852908 -15.66344 -1.4769086 12.596132 -2.14716 -1.1769246 8.118957 -11.371913 15.013378 -20.13136 -5.99305 -13.990552 11.331736 -9.120341 15.755878 0.78286624 6.6096272 -14.896608 -5.0424547 4.140792 5.9849043 16.4872 -1.0055887 -16.728636 -2.3816013 3.510088 4.3085637 0.6235343 -6.2580705 12.265212 -4.0733614 -0.010850355 -8.51519 -11.707854 2.3419075 16.841702 8.000281 -5.5408025 11.195998 -1.6770198 5.407328 12.847178 -16.843342 -0.039709397 3.8725648 -1.7026733 -15.674234 -1.4513925 -2.300343 5.871136 -1.2310535 11.343759 12.666588 20.670359 -11.289312 -1.308625 -1.2424898 7.531664 8.852764 25.095585 10.238828 -4.5064783 -4.8671927 2.68831 5.366341 -11.015689 1.2411544 3.2377293 7.0895686 21.209644 -7.3921876 -4.043556 -0.23800424 16.2805 0.045844764 24.932592 -10.584189 26.071976 -10.938467 -0.8140398 -28.47255 -3.4449484 -2.8240123 15.745986 8.460867	Beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-L-Lys-(D-Ala)2 is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala via an amide linkage.
9900065	-1.9017168 3.2975833 -0.5192973 -5.0305986 -0.12567395 -7.0312924 -3.490759 2.0705462 -3.5430934 0.09145568 4.006054 -7.4690847 2.6216838 1.3716913 -0.31110287 -2.1361477 -2.2196739 0.28520906 -8.33949 4.331027 -7.239683 -3.2624729 -1.8076853 -4.8792396 -3.1765738 1.8606069 0.72623336 3.4103582 -3.7146525 -4.443632 1.2628939 -3.1849103 0.74572617 4.0435305 2.505979 2.8486216 -0.06628579 2.8499124 1.3865278 5.2939787 -2.0137334 -1.3072115 -2.5291264 -1.5565948 -6.225793 -1.5126916 1.4906204 0.9581826 -1.6241239 4.718084 4.1775117 1.8630826 0.79069686 3.530275 2.541563 -1.0869263 2.4479437 -0.030749902 -2.742913 -2.8336391 -2.6976054 -4.7790847 5.0769324 5.4651213 -3.6719115 2.674723 3.0111442 2.245068 -0.20351565 0.5944391 -1.0081375 4.947166 -5.326034 -2.5791047 -2.654888 1.3763866 -4.1700525 0.20857628 1.3668844 6.5074034 -2.9844754 -0.20318921 -0.21589033 5.3245625 2.3376431 -1.8709127 3.02715 2.2342322 5.497738 -0.37440103 -2.3077412 -0.4946704 -1.9517729 1.4565156 -0.9314759 3.0811167 -0.3122726 2.2946372 -4.8129344 0.025213584 1.1451886 0.9952431 -3.010854 -3.4850252 0.7934478 -3.517992 -0.057409406 -0.3455913 -1.8466084 3.806021 -2.1858313 -6.211497 -5.0782537 -0.17545214 2.3129365 -1.5842348 3.9061513 5.0432925 4.399445 4.7125134 2.2957523 -0.53070146 -5.668052 0.2946944 4.7721786 -5.0649047 8.136833 7.206564 1.8457656 0.77286625 8.842465 0.9538693 -6.0171237 4.06874 6.9180617 0.1404721 -1.194059 -2.264264 9.666301 1.9662877 -1.326749 -1.5433438 1.129637 4.952458 7.4250917 -9.42811 -0.7131324 2.604023 -5.867929 0.8495417 1.6980896 0.41240364 -8.543566 0.93301785 -0.10835369 -1.004519 5.6154847 2.5947723 4.7381163 -4.1326275 -3.9489107 1.8719622 -3.273871 -5.6805077 2.318874 -7.167691 8.334404 2.745528 -2.3308914 -0.13542598 -3.5010538 3.5400748 2.8872347 0.019522823 -0.76298267 -3.2827735 8.00135 6.0066266 -5.952129 -8.997486 4.992817 -1.6631262 -3.6769545 0.92298865 7.9859357 0.31016317 -4.0038548 2.244873 2.445963 3.7573762 9.139744 5.2403817 1.1961228 -4.624847 -1.7301099 -0.18800032 1.6619425 0.6434062 0.63363636 -3.4953153 -0.20862025 -4.5032516 2.7678738 2.1314108 -1.7682179 1.0554359 3.8327873 1.977727 5.533765 4.731228 2.6114306 2.1297467 2.3327284 2.2688458 3.5581045 3.6625695 -4.684044 1.6225142 1.7979776 -0.18224107 0.082209244 -2.1859477 -4.6396317 1.2841194 -8.846715 0.44658104 -1.3881528 -0.89126015 -3.7002428 1.7703596 -1.1542284 4.5434422 -3.5049706 -4.0555353 3.8024445 2.5774393 2.8318644 0.1342673 0.41640556 0.8686784 1.5741233 -0.33737943 -0.5691917 -0.85858893 2.2665637 -3.2115831 0.39369768 -0.8788091 -3.9353406 1.3483359 4.820783 3.1887517 -0.8222452 2.4656649 -4.015125 1.3408796 4.781116 -4.3368607 1.2842554 -0.1550911 -0.1282612 -3.2340336 -2.3202202 1.1046662 -0.15492123 1.0414603 2.38524 2.0287795 4.864891 -1.4230282 -0.946268 -0.678375 1.0794762 3.8922644 6.9609737 -4.1249723 1.5010593 1.1583205 -1.9864585 -2.4345794 -3.0896854 -1.1812441 -1.8612288 4.873005 6.842896 -2.032776 1.1974976 0.67866427 2.3848934 -2.8202968 8.455311 -0.1852702 3.4802048 -4.9839926 -2.3348315 -4.692822 -0.635784 0.3108761 2.1627228 2.1318166	His-Ile is a dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-isoleucine. It derives from a L-histidine and a L-isoleucine.
445858	-0.98740333 2.3833187 -0.43297577 -2.2806025 -0.36082938 -5.8192363 -4.0505347 0.390485 -2.364842 1.8972334 7.264151 -5.430988 2.6318412 5.3428397 3.9892473 -0.41364673 2.7588165 0.49290892 -7.1840234 4.5874057 -1.7554569 -2.681851 1.2708216 -5.5700197 -1.2047069 -0.42642495 1.318354 7.2886705 -2.11825 -2.4671693 0.22908816 -1.1450495 2.082521 3.1616073 2.3247442 3.233336 1.701494 1.9870884 1.1894099 0.22095117 -0.8868023 1.87666 -0.4337116 -3.6246924 0.7743239 -1.7631387 3.6593573 -2.8314886 0.40439945 2.2032864 4.0744596 0.06371839 0.4145218 1.928237 -0.64157605 0.64611125 -3.2449236 -0.22283843 -0.59990686 -1.3365325 -1.5568224 -0.63671935 -1.1902903 2.7159925 -0.8033279 -0.4740867 0.6934353 0.47094077 1.0761298 -0.16634363 2.7137232 0.3991816 -2.05319 0.7056214 -2.103629 -2.4267912 -5.7872405 5.8625975 4.667646 5.3018694 -0.06402246 -2.8621292 -0.5843199 0.7914921 0.5928236 -1.8348534 -3.9575872 -2.1563127 5.356863 -1.8032243 -1.0038316 -3.1115823 1.7195606 1.0626295 1.0514297 0.12870023 1.1906624 -1.071117 -3.6595328 0.08582773 1.1563066 -3.6212842 -3.724567 -1.7148563 1.0062087 2.0272553 -0.57932466 -3.7626872 1.8083552 0.37460083 -1.580275 -1.723213 -3.903137 -2.5340614 4.025776 -1.9067765 0.6951199 2.5593207 0.95254195 3.722888 3.0521004 -0.77115196 -0.8020245 -1.3038949 4.588929 -5.140353 3.636649 3.8898008 -3.3593297 1.1653804 0.99526215 -0.22195287 -5.858817 0.22440282 4.508677 2.8570988 -0.83818513 -2.8391619 3.8618753 4.294483 -1.273607 0.5713614 -0.83711535 1.6640525 5.590549 -6.848215 -2.5862544 1.366575 -2.537251 1.0111047 3.200888 -2.0784621 -6.8990393 2.1673703 -0.2999736 2.0022347 2.2313106 0.6016867 2.5181491 -4.3338804 -3.4889305 0.58608204 0.25023752 -1.7311434 5.21634 -1.5337414 5.7081623 4.714034 -2.232986 -1.8980504 0.55873257 2.8778682 2.7846215 0.22379495 0.7793031 -0.47872168 3.9356318 1.0320002 -3.2979298 0.33425432 3.4299233 -2.245324 -5.677906 -1.9180546 2.443888 -0.8481031 -4.7498627 0.6058626 -0.96645623 0.7334792 3.4391482 0.12043236 2.0727897 -0.45584387 -1.5584255 1.5222443 4.7511454 -1.7552899 1.2048136 -0.2710346 0.8911662 -2.4748132 1.7197994 2.067307 -0.3752701 -0.86418027 0.32264775 -1.9611504 3.824167 0.69717443 -1.2605658 3.4897144 1.8065975 -1.5936358 3.6875825 -0.20018855 -1.0342298 0.41015938 0.8255783 -1.6976297 1.8965911 -1.7409924 -5.219263 0.8109119 -3.742664 0.64114857 1.9290934 0.579466 0.23597273 -1.0275083 2.2984014 5.974481 0.07156192 -2.0037618 -2.0585523 -0.80829227 -1.530358 -0.3813767 -2.4131818 -1.8308406 -0.5140795 -1.7884127 -1.1008533 -0.36012328 0.7671502 -0.31304887 -0.060730338 -0.13064021 -2.2781956 1.3364627 1.059772 3.427903 1.3528266 0.5618683 -1.9812962 -1.2508512 2.2841797 -2.8060374 -0.010191865 -3.182997 -0.44399396 -4.002592 -3.7034829 0.64122933 -3.821905 0.98097485 1.6085418 0.28548023 0.5171079 1.156464 0.5518267 -2.227312 1.0178767 4.963956 2.9589167 -0.5374612 1.6509229 3.3611283 1.3206503 -0.4261754 -6.077028 -1.2366376 -2.542235 3.4059248 2.5313454 -1.7846966 3.0749197 -0.3896861 2.8983126 1.344403 0.86046124 0.19877948 2.9985745 -1.3523192 0.78887737 -2.3475177 0.591226 -0.80317545 2.585346 3.6137638	Ferulic acid is a ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. It has a role as an antioxidant, a MALDI matrix material, a plant metabolite, an anti-inflammatory agent, an apoptosis inhibitor and a cardioprotective agent. It is a conjugate acid of a ferulate.
91825601	-2.6896937 12.95671 7.644086 0.30276 1.6569746 -33.050896 3.1266253 -1.0999337 20.579983 6.045304 -2.2872646 -9.17619 -16.172491 13.484135 8.412501 -4.074015 8.569056 -12.873869 -39.990826 18.365824 -8.787728 -23.185938 -17.387613 -8.100899 -16.013536 4.6559443 2.8653128 8.969655 3.0171351 -8.681067 3.063728 -1.7236602 5.5873337 13.995575 28.66569 -0.8778779 -7.8835273 15.746312 3.5556378 -0.3619887 -19.604702 5.015725 -3.4139252 2.4528635 -4.5605454 1.2121762 -1.3088721 10.775767 -1.5038642 33.66485 10.747523 -4.6307144 15.440313 0.48435897 23.93942 1.1050854 -6.6514606 14.458689 -5.8237295 -2.8894787 6.223372 -12.42583 0.39660773 9.016324 -8.640254 -1.5983078 5.392517 7.303759 -2.716148 -13.71903 1.4456662 7.8082533 -12.932541 8.026142 1.8651206 -10.097151 -25.197252 19.344826 -3.1609468 3.1795995 -12.082049 -11.845342 -7.632549 3.692517 7.314828 -1.9055115 15.766445 4.356455 11.3636465 -6.4540653 -1.02302 -2.1052527 -0.7980721 3.1262794 -1.2382528 -8.855459 13.673932 5.8257203 0.11302975 -5.7855434 14.381728 -0.7483176 -21.895548 -0.34441662 15.949617 7.6621075 0.4694817 4.3173137 3.4683275 5.487383 -10.7819395 10.428205 8.74571 -4.557812 23.736462 -15.395119 -7.8349633 6.901293 17.240334 12.332828 16.134705 4.854895 -20.20548 -6.0142255 8.272064 -31.5188 23.790667 12.252064 -20.505892 12.490821 -0.9976728 5.8571315 -16.935495 23.699913 35.24268 8.118796 10.1711035 -5.0629134 22.170769 21.411123 -13.753376 1.090263 7.380208 5.572118 35.68431 -9.674811 -13.597403 24.76698 -20.224844 4.473467 16.49392 6.3231206 -15.059722 5.196249 -1.2419415 11.4505625 29.232285 15.542191 30.37216 -7.080492 -27.864786 2.4704573 -12.556898 -0.95673794 9.401184 -3.8013952 46.34243 10.894304 -14.79101 -0.44180727 12.769398 17.543377 12.963262 -5.2637386 -4.6952066 2.9810064 18.89187 17.770699 -3.96846 -0.75167054 -18.132824 3.7735217 -16.259398 -0.59654087 2.2307138 -6.727287 7.2443037 -14.6421995 4.431383 -2.88249 10.426669 8.720498 3.151256 11.225373 1.2197754 13.219007 2.0483794 1.7936807 2.9016166 3.1102183 2.5319219 -1.6618788 8.968923 20.492569 9.378409 -1.8482679 -5.553492 0.62276417 -0.67128056 13.658734 4.1079035 -3.4390392 -13.677926 -6.5420313 -9.233348 12.966498 -3.1905048 1.3312533 8.251583 -11.9524145 -4.300911 -4.232971 0.53516763 15.308933 -5.6258144 -16.879448 -15.878169 3.0745993 9.115469 5.5026436 1.5886772 3.8464067 6.0342016 4.2547913 -5.047066 1.2522506 19.47986 -0.6645913 -21.508747 -9.736243 -7.1974154 -4.658006 -2.2563853 -1.8629545 14.624759 4.683192 1.780804 -11.845573 -3.3336737 -3.4510581 4.82995 5.3924637 -11.159093 9.249749 12.669143 14.961629 -0.73913884 -24.457254 -12.041727 6.379915 -12.980024 -9.567585 5.0156417 -0.46873218 3.1973429 -7.308716 12.483885 6.82821 14.00578 -1.7325776 1.3151188 2.1807785 0.6700771 0.34618932 25.042229 24.677977 -1.1032424 -11.327437 11.395894 9.906055 3.0848105 -6.537464 2.097842 -0.8961869 15.874071 -14.141187 -10.028106 -8.09299 19.449707 6.3757706 5.08833 -8.460778 28.25028 -1.3837581 7.647569 -21.905687 -3.0055032 -6.610932 12.81701 6.246481	Alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp is a glucotetrose consisting of alpha-maltotriose with a further alpha-D-glucose unit linked to O-6 of the glucose residue at the non-reducing end. It derives from an alpha-maltotriose.
10930068	-1.4631895 9.773017 -1.6205895 -4.4703846 0.5974113 -20.84051 -4.9999104 3.6168942 5.404367 3.299368 10.274945 -12.006136 -1.4673585 17.069672 11.496754 0.8559977 11.223536 -1.034406 -26.143433 11.317023 -6.568663 -15.657258 -3.2609022 -10.4690895 -1.7826967 0.76795954 1.416036 15.708566 -3.06341 -5.12243 0.48831654 -2.5551481 8.1175995 10.591906 7.874133 3.8721194 -0.096301496 7.257371 1.1365356 -4.044793 -8.39904 5.348138 -0.946954 -10.066271 2.3712687 -4.7380605 10.687541 -3.4014583 2.322898 18.703857 11.682037 -1.1770703 8.373884 5.618598 4.6213837 4.668772 -12.798705 -1.2023356 -5.1368976 -1.8339653 -1.5925114 -6.621669 -4.463263 5.1472726 -3.3266137 -3.611376 4.5894876 5.623628 -2.1700487 3.8882537 6.1220717 0.63694227 -3.885098 4.0471606 -2.1720474 -9.935798 -17.872972 18.723438 11.236148 10.960871 -0.802685 -10.262471 -2.4275706 0.08722027 2.8860161 -4.0052147 1.2379034 -3.7323544 17.162745 -7.3990493 -1.9143732 -8.92861 -2.0913854 3.0390563 2.2395558 1.0177454 7.125004 1.8171026 -7.389937 -1.968522 4.8261147 -12.692195 -17.38915 -2.945176 11.881002 3.7981653 -2.6964066 -6.6079955 3.3309593 -0.8076725 -8.0387745 -1.1826874 -1.3028271 -0.99609876 17.092545 -9.922467 -0.3330388 -1.9660699 7.7948165 12.650829 10.062958 0.5895699 -13.01534 -6.046687 14.415123 -18.005453 14.192798 10.301746 -11.326541 7.356759 2.4115388 3.0621343 -16.445635 4.545741 24.536642 12.2255535 -0.16658756 -5.846829 11.013933 17.349295 -8.050725 -2.624938 -0.9097511 7.934914 21.664873 -12.880475 -6.7641587 6.5994916 -14.407193 3.8077435 16.292124 -2.5079274 -24.33956 5.3566284 -5.1026764 7.0042725 17.253069 5.110962 5.3002477 -13.118786 -11.854192 1.9699507 -4.7495756 -5.393189 12.0685835 -6.2133656 28.347492 9.478043 -8.764785 -9.004724 1.2157693 7.080261 12.6026945 -4.1787586 0.60149854 -0.9429051 9.48914 6.73093 -6.032371 7.4946966 1.1099329 -2.5998447 -19.60797 -5.5861473 5.9080815 -5.2669377 -5.953744 0.41587466 -0.4847041 2.4138408 8.630171 1.4293188 3.6065574 4.0898833 -10.847758 2.271259 8.879755 -3.0028892 -1.7353452 -1.3692015 2.2349722 -13.794916 6.4438972 10.739464 1.0376577 -0.85383123 -3.1331525 -2.3837214 6.7320795 6.399301 -0.8506762 7.2483816 -3.1910512 -5.271694 3.2044802 4.413273 -2.4661722 4.3355618 2.4208622 -7.5482893 4.492489 -11.678545 -8.027516 2.9440143 -10.055834 -7.6645656 3.6805983 -2.1867013 4.3135448 -5.641129 8.347389 12.252078 5.9489546 -2.152387 -7.8156276 0.7565765 1.5724897 1.0642008 -4.9812627 -8.607829 -0.9353034 -9.984048 -9.082416 0.29467946 5.9112587 -2.5093343 3.7826486 -2.9267974 -2.6366663 0.8468672 5.06869 12.692567 0.55116445 3.9645357 -3.043243 3.7005873 3.5060916 -15.591321 -1.2375098 -4.5986195 -4.0978985 -10.190001 -6.385517 3.3432589 -10.90137 -1.2274241 2.9757175 2.8332067 4.8332133 5.8802733 5.8637176 -3.9017763 1.066237 16.23187 17.730446 2.4131694 5.7599745 3.7091007 5.4227204 1.8167007 -14.328907 -11.500488 -6.961041 8.415008 12.96062 -12.737651 1.2208445 -4.2387357 16.468573 3.8932214 1.6157998 -1.18684 17.965021 -1.3805908 4.6783285 -13.258766 5.40606 -7.7963514 7.138953 8.615228	(2S)-eriodictyol 7-O-(6''-O-galloyl)-beta-D-glucopyranoside is a monosaccharide derivative that is eriodictyol attached to a (6''-O-galloyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a member of 3'-hydroxyflavanones, a trihydroxyflavanone, a gallate ester, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-hydroxyflavanones. It derives from an eriodictyol.
5282443	2.2446637 7.348559 -3.005616 -4.9944696 -0.620072 -3.2294304 -8.991312 5.1976256 -6.404132 5.0002174 5.982198 -6.299068 1.1894354 7.579075 2.4244802 -1.7170835 4.937584 2.0853376 -5.3722143 2.7906332 -4.040451 1.8579557 -4.2622776 -6.807782 -0.05421394 -1.1380605 -0.43736285 10.057712 -3.7948477 -4.0999846 -0.110831946 0.5569473 1.7025039 2.9719326 1.8302177 2.0673482 4.199574 1.8038739 -0.82088417 -1.5122292 -3.2980714 1.105057 4.896961 -2.8917456 -2.963215 -1.7850056 7.392966 -5.642926 -2.437729 1.2328163 6.725544 -0.60421926 2.7241423 1.963277 -3.0175571 -0.36213535 -3.4378748 -4.418478 -4.758226 -0.20001738 2.6739025 -2.3355577 -1.6115218 3.5439935 -1.6732395 2.9139326 -2.7474802 -0.9564464 0.5443796 2.2740278 -0.036166504 2.3365364 -2.5081959 -0.6447753 -1.6783817 -0.49215344 -2.4719408 7.395133 5.825554 5.939135 -0.33428025 -3.3352687 2.102901 1.8715706 -0.8678309 -2.9529731 1.9870591 -2.990909 9.117749 -3.6163402 -2.5086854 -5.93594 -0.26748252 1.8076653 -1.4432645 3.3560383 -2.3904245 -0.53568405 -6.5428715 0.8173381 -2.9090548 -6.1242304 -5.860382 -2.69875 2.7198775 1.9704379 -1.0380311 -5.049818 0.68409055 2.8305452 -1.166125 -2.5380073 -4.1676445 -2.4857025 6.788379 -4.875759 2.9858806 1.993002 2.2429109 6.436713 0.062419813 -1.4064884 -2.7954667 0.36995116 7.247182 -6.818207 6.571064 4.7057133 2.4370482 3.2479007 5.0067015 1.0564626 -10.048433 4.3693 6.426303 2.0326393 -1.855336 -3.1845317 1.915266 5.3873906 -2.2342575 0.35392213 0.7692867 4.253078 6.648854 -7.0426908 -2.8261535 4.232759 -6.709584 2.9841619 5.322957 -4.5651317 -9.036734 1.8389591 -0.74870616 -1.7789668 1.2883788 1.5659115 3.4078643 -7.021311 -1.7799896 -1.7917671 -6.647541 -3.6521542 1.6653084 -4.4366045 9.636457 4.7716155 -1.2477258 -2.9567459 -2.1464894 -3.6414423 5.885084 -0.9029697 1.4407477 -2.8618877 0.90134436 0.36682996 -5.7 0.0770846 7.898019 0.58723295 -4.020609 -0.62741876 4.8140535 0.43263483 -4.390676 2.4218128 -3.9748507 1.1787802 8.397995 -1.5906267 1.151634 -2.7811384 -5.8307886 -2.0014806 1.4427131 -1.7865366 0.12022063 0.77886707 3.481418 -7.165912 1.4057348 3.4552724 1.2078356 3.3025084 2.7248285 -2.9851959 5.287896 5.3917303 0.1567526 5.241445 2.319632 2.3519452 5.765999 0.7847745 -0.22697538 -0.7413124 -1.1950457 -1.37853 4.8504586 -8.090525 -7.15347 -5.404313 -6.850819 0.9111689 4.657366 -3.3848355 1.268229 -1.8052789 -0.6710836 5.498133 2.5866635 -2.6714783 -0.13351268 2.1528265 -3.0657883 0.28544417 2.0581849 -2.6103663 -0.50222653 -5.627631 -5.5844626 -0.2883538 -4.489536 -2.0356815 3.9676645 1.6096429 -5.750889 2.8354502 4.1095467 5.9776306 6.566366 -2.2806861 -4.3757906 1.7136161 3.7838848 -4.5593596 -0.6104859 -7.994253 -3.6821306 -1.4551817 -5.9246125 4.2880764 -6.403504 -0.6780306 -3.22422 0.26875442 1.535027 5.928428 -0.07130386 -0.72334945 1.3468829 6.5779276 9.368944 -6.4736176 0.41286507 3.0283895 -3.3868291 -1.292064 -8.481056 -4.6865053 -5.9083066 4.324465 1.7319881 -3.9054363 3.3143966 -2.0685785 3.5921795 -0.58571804 2.2957764 1.664278 5.540074 -1.5321523 1.0422212 -5.0847588 1.565312 1.42586 -0.7426327 4.4837556	Triprolidine is an N-alkylpyrrolidine that is acrivastine in which the pyridine ring is lacking the propenoic acid substituent. It is a sedating antihistamine that is used (generally as the monohydrochloride monohydrate) for the relief of the symptoms of uticaria, rhinitis, and various pruritic skin disorders. It has a role as a H1-receptor antagonist. It is a N-alkylpyrrolidine, a member of pyridines and an olefinic compound. It is a conjugate base of a triprolidine(1+).
70679123	-12.152228 36.021385 -16.984406 -12.734125 7.604294 -30.654146 -50.255405 16.973139 -17.171604 11.851278 20.186357 -26.40234 5.3420925 41.525696 12.858334 -20.356173 17.426508 13.451346 -48.422436 23.450499 -17.371479 9.233821 -5.027893 -29.30245 -0.05348392 -10.5288725 -12.012354 27.2981 -9.817889 -29.868845 -7.401346 3.0076952 15.003599 10.368909 -1.7062539 18.159382 25.533024 8.730754 2.9826088 -8.11275 -10.319525 12.2830715 10.000163 -19.891195 -21.456797 -17.339474 44.9806 -25.91164 -3.1420836 -0.8579101 43.836777 4.088733 17.325731 21.34409 -27.765953 -9.00576 -16.311361 -34.724068 -31.842842 -4.134975 -1.2953697 -0.8818488 -3.2251549 8.124904 -8.519139 16.141172 -11.164837 3.0272207 -16.109394 29.55822 2.1747732 16.45457 -13.569604 -0.3313764 -16.301311 -0.86285156 -20.29635 29.11601 37.925735 45.985733 18.599712 -16.28159 12.893427 15.963712 -26.520605 -9.874421 19.158033 -17.374815 41.149025 -13.346084 -16.229643 -50.30037 -5.011672 1.2463434 4.5058193 6.6575994 -4.5251637 -2.3027163 -35.38846 7.3935986 -18.877123 -18.066544 -24.40152 -9.885472 17.64012 7.7130966 9.076788 -17.897316 2.7248533 10.276754 -7.1082945 -23.92596 -18.338299 -20.60832 35.996468 -20.56322 19.777315 11.334816 8.114887 28.47581 12.782724 -18.877695 -28.994255 -2.702917 48.81599 -27.400625 31.14696 25.311789 8.889608 2.942793 29.706615 -0.014413558 -40.43909 5.758795 42.94523 17.53406 -12.998415 -35.175182 -3.4964147 30.814648 -8.602203 1.4758108 6.501512 22.271511 54.200058 -31.81452 -16.956644 8.2549305 -38.241947 5.9618654 61.887226 -39.414032 -67.04969 16.030777 -10.427663 -3.9769804 8.180014 1.1878443 -0.8091554 -39.16326 4.806457 -7.457857 -33.834045 -3.9487865 28.408821 -23.387865 60.99804 14.437306 -5.9892116 -22.48705 -10.993836 -23.153473 48.60377 -14.859976 27.860775 -28.445196 22.490211 -10.245214 -30.793293 4.061165 45.366398 -0.48271418 -16.955881 -15.495594 25.51258 2.1679194 -45.393917 23.459448 -10.77838 -2.3004723 50.62949 -20.499916 -11.720652 -17.173433 -33.096977 -17.652937 9.691787 -6.4756436 1.0356622 -2.5177467 20.675375 -54.099724 4.5705137 8.19034 4.5864706 14.063495 4.4202986 -21.526583 42.910267 11.479511 -0.97142226 55.550346 15.523501 27.0335 31.641356 13.649275 -13.256803 26.885008 -7.184901 -19.160862 17.84413 -63.5274 -31.183504 -25.477907 -37.673344 9.563532 38.46731 -25.270052 15.575024 -20.271002 3.1546707 55.225727 19.078829 -7.49086 -16.459604 -0.568873 -20.309258 5.1005645 12.2187605 -3.6440704 3.2337399 -48.862724 -33.83836 2.5769842 -3.221384 -19.212776 28.253363 -3.1854696 -35.349968 13.157526 12.315379 37.472584 40.320343 -11.299863 -24.282469 2.380692 23.295332 -29.653725 7.298143 -39.88105 -10.406996 -10.815611 -40.41192 19.923246 -35.2468 -14.421737 -12.822863 9.126833 1.0792826 24.81109 21.12608 -8.241249 13.438078 58.56406 66.45915 -25.878014 23.830324 33.56603 -9.85543 -9.041429 -40.340687 -47.872833 -36.420757 40.151367 17.694088 -13.96141 20.629164 -10.933196 19.363935 -4.21156 9.804728 11.232534 39.578815 -20.822376 13.873039 -26.336777 5.521239 15.761481 6.593219 23.343424	Perampanel hydrate is a hydrate obtained by combining four molecules of perampanel with three molecules of water. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has a role as an AMPA receptor antagonist and an anticonvulsant. It contains a perampanel.
70678858	0.46491912 4.5287366 0.7764573 -6.326522 0.1893633 -5.9600344 -3.1546757 5.0494475 -6.3166194 3.238538 6.825585 -9.496331 0.25083166 -0.2279354 -1.2276719 -3.0403614 -1.9477899 2.004869 -10.521214 0.8997215 -7.575287 -5.300004 -0.5204673 -10.827786 -3.290562 6.264378 1.7744457 7.504488 -4.547582 -6.662297 1.905144 -5.1918783 -1.7653798 6.3138785 7.878441 7.26504 -3.9188647 10.3240595 -3.6626563 6.8310957 -2.8313634 -8.064737 -1.3230159 -1.7712717 -8.11171 0.4889643 -0.78828037 2.8017478 -0.62625754 7.3539643 7.1340528 3.1493444 5.2025695 4.0492444 4.434241 -4.3810925 2.74785 0.2751963 -0.5404304 -2.767217 -1.3759711 -9.774802 3.7978652 11.167918 3.17692 1.5285513 1.2664117 0.35577568 0.7810731 -2.6972392 0.09945089 0.7123305 -5.509115 4.2651825 -3.5350757 0.89553833 -2.1002276 4.716408 1.5439734 3.4712317 -7.292361 -2.093667 1.1418207 6.520942 2.6809554 -3.5903711 3.1457498 1.9811009 11.012271 -3.38347 0.5764183 3.4384513 3.662707 0.037677556 1.452739 1.5434167 0.083272055 0.7778066 2.1916625 5.826703 5.433807 3.465062 -4.4989877 -2.0351837 -5.1727066 1.9165295 -1.1205556 3.8169591 2.0213544 6.0435925 -5.2801175 1.2277242 -8.030896 -1.7763517 1.467424 -2.2559762 -1.7675557 5.0721636 5.2430196 8.564931 8.896038 4.616568 -6.539038 -0.33381024 2.8758202 -11.150601 7.756093 9.721009 -1.111099 3.435714 10.248223 -3.4263096 -5.3643937 4.581447 5.2598157 -3.5778368 1.9106674 0.75135446 12.420072 -0.72418916 -5.5454936 0.050753504 -0.08678671 5.324828 9.380494 -12.771283 -3.7873394 8.327044 -6.265597 0.52908134 2.2208233 -0.94005555 -7.97778 4.0614576 -2.4254844 1.6676196 5.042603 7.4503675 11.222562 -1.6283392 -7.899439 2.196288 -4.4941893 -6.560762 6.262702 1.9006683 6.294167 6.7955813 -3.2032864 4.8441243 1.6897619 9.655878 -0.7242121 -0.09629117 -3.3801918 -0.98279154 11.891186 6.3914332 -10.770117 -13.613488 0.46679494 0.39110976 -4.757369 2.5932875 5.8782043 2.641301 -1.6908922 0.24840629 5.625652 7.505085 2.7519407 10.428469 -1.8918657 -1.5291938 0.59258074 1.7095324 0.9875047 5.220278 4.1007657 0.97225845 -4.6662893 0.070227414 3.673422 3.3953326 2.2448943 -5.2185216 0.08024111 0.5715666 1.6682898 -0.16034718 -0.8737752 -1.6494677 3.8814886 -5.723738 -1.0991687 0.45762235 -5.148546 -0.77557456 6.403357 -4.117544 -3.3723629 4.4648304 -3.6134655 3.7142708 -14.016347 2.1512208 -4.7801285 0.92594326 -6.917777 7.952097 -0.69075984 2.131972 -4.8115053 -2.5055852 2.788834 -2.0503402 7.4493475 -0.45153797 -4.302268 -0.13173704 -1.8522388 -1.9516914 4.078687 -2.7960696 5.3609867 4.1635914 0.24945788 -2.6240237 -4.384092 6.20156 5.7003574 0.3616003 0.5187267 4.574851 0.5737962 -3.5023096 5.3695283 -5.4803424 -4.806221 -0.75424594 2.0629196 -4.083533 -1.8842278 -4.2179193 3.42182 1.2481226 2.7862453 -4.1046176 8.286943 -2.2101278 -2.250516 -5.078254 -1.6252422 1.3015236 2.7501976 8.179852 -1.8703614 -2.5071683 6.4615345 -2.862087 -6.0078897 -0.32389057 -2.364872 0.8477503 9.930853 2.6885104 -0.44436932 0.3754253 6.4673414 5.648541 6.8632154 1.575912 6.4245625 -3.9140306 0.43759984 -7.7561593 1.7515659 0.5745244 3.6167765 4.2067823	N-acyl-1-deoxy-4-hydroxysphinganine is a ceramide that consists of 1-deoxy-4-hydroxysphinganine in which one of the hydrogens of the amino group is substituted by a fatty acyl group. It is a ceramide and a member of phytoceramides.
21923198	-0.0073123826 4.6346416 -0.74152255 -3.4031286 0.63896346 -7.1050334 -3.1364403 3.539787 -1.8153126 1.5882115 5.828428 -6.7537947 1.2272048 3.1951647 1.5077966 -1.4227079 -0.6760992 0.18154973 -7.9359827 4.057571 -5.305303 -5.830415 -1.2050275 -5.2905946 -1.2389985 0.7843816 -0.3250965 3.0769153 -2.614034 -3.3383484 -1.4870392 -2.4094298 3.0114002 2.5015287 0.41962153 3.803937 -0.23638052 3.677975 0.65289176 3.1885836 -3.042483 -0.95090413 0.17423674 -1.9861563 -2.4190016 0.8906339 3.9541066 -0.97244525 -2.8942506 2.828969 5.010203 0.43337184 0.7893458 3.5331192 1.0928743 -0.33564892 -0.7793771 -1.6432216 -3.1532204 -0.7113496 -1.2069007 -1.591637 1.8820599 1.2038391 -1.2395554 2.5923972 2.4161 2.0323622 -1.1183351 2.3000414 1.8049448 0.5195602 -0.870422 0.7729192 -2.3665192 -2.7359686 -2.063276 3.4620879 5.4619017 3.1267784 -1.4266702 -4.57948 -1.1008265 0.4272268 1.8346518 -2.85459 -0.15511712 1.515692 4.119424 0.58416563 -0.4030844 -1.8600713 -1.052385 1.4088032 -1.0000849 1.4713539 2.1601198 -1.4421731 -4.8125114 0.4075958 0.5790201 -0.14736791 -3.973657 -2.5253174 -0.26822484 -0.988048 0.27597284 -2.6769183 2.4696577 -0.59167796 -4.0217977 -2.6353993 -2.1633394 -0.046119586 2.2060251 -2.2185607 0.6748045 0.15741488 1.8405486 4.831262 2.1027474 -0.30978546 -5.150828 -3.7966216 4.6998076 -2.8633966 3.8422842 5.611361 -1.1267662 0.121080875 2.670594 -1.2196907 -5.0409503 1.6428702 4.367423 2.490812 -0.4268019 -4.049159 6.1794634 1.4774476 0.50660133 -0.1737935 -0.40039325 4.143018 8.377027 -5.275128 -1.2526596 4.363855 -3.5467672 0.9582561 4.784129 -2.6028275 -6.971861 -0.42785192 -0.60357225 2.2726932 5.290543 1.8157939 0.28886503 -1.9198384 -3.3888683 -0.020558551 -2.601301 -2.614591 2.9046097 -3.844368 7.9948516 3.5742722 -3.2272058 -3.5246289 0.55398726 2.4736266 4.442651 -2.8493865 2.4648077 -1.7344961 8.954602 2.6509292 -4.7129283 -1.6642317 4.2247853 -1.6169462 -6.2492576 -1.5698799 3.2881389 2.2476254 -4.678078 1.4728209 1.0941206 1.1720777 5.4466243 3.1046317 0.22862433 -2.9577596 -6.523172 0.1470744 1.555543 -0.26815295 -0.9770744 -2.5201192 -3.4095385 -5.6127086 2.5625017 1.7148728 0.17370185 -1.14714 1.7361349 -1.2693828 4.6141725 3.544295 -0.8908479 4.3420987 -0.23191065 1.9996271 2.5072463 -0.43576926 -2.8246555 1.0100642 1.2794551 -1.8211887 0.021619394 -2.1661367 -4.5539975 -0.1316285 -5.323625 -0.7514709 4.44015 -2.9027345 -0.6226854 -1.9731296 1.1572541 7.161839 -0.053132236 -1.5707235 0.022002116 0.98393774 -1.5174843 1.2112534 1.600337 -0.24999999 1.8044084 -3.1702123 -2.2739289 0.74210405 1.3673892 -2.561392 2.5453334 -0.45894325 -3.5186214 2.6069157 1.4423463 5.590369 2.1097193 0.029280901 -5.0457654 -1.6374718 4.4011536 -5.1671395 0.9923044 -4.3564878 0.6868435 -4.213411 -0.9931513 2.3007717 -2.9448066 -0.99088204 1.7834603 1.8337147 2.7570775 1.5992575 0.66964734 0.55547714 3.0248494 7.1530294 8.0941925 -2.5442991 3.2588394 1.3758372 0.3358892 -1.4202163 -5.8489876 -4.326353 -3.1317818 3.2911644 5.1688595 -3.0559688 2.5716727 0.14602488 3.4603252 -0.38067633 6.179514 0.6436968 3.6847851 -3.587888 2.0871596 -2.4432318 1.037472 -0.62174875 2.9265876 2.468875	2-nitrotyrosine is a non-proteinogenic alpha-amino acid that is tyrosine substituted by a nitro group at position 2. It is a nitrotyrosine and a member of 3-nitrophenols.
3001858	0.09769428 0.2329334 0.20711264 -0.47730762 0.30730513 -0.20386887 1.2512596 1.3661954 -1.3093244 1.5603924 2.0104332 -0.7054562 1.9558678 -1.8877686 0.9111921 -1.3301566 -0.12187901 -0.90924853 -1.146973 2.6691802 -1.5325794 -0.90172523 -2.952849 -1.6752712 -0.9030405 0.5575157 1.1705287 0.20985691 -0.5129806 -2.8014843 -0.088475004 -0.39057145 -0.6014657 2.7523263 1.1045601 0.7726481 0.34314904 2.2295873 0.795038 0.48140845 -0.82038134 0.45956168 -0.83740413 0.6112991 -0.4998403 0.12979424 0.84870577 -0.4054541 -1.8971962 0.9190508 2.2371733 -0.9046059 0.44724107 1.0551348 1.2898042 -0.3085901 0.552876 0.69058573 -0.56707436 -0.18746749 1.021148 0.21320915 1.8986365 1.8750904 -1.0977788 1.3954728 -0.61542404 -0.37497324 -0.30737805 0.02001334 -0.31433663 0.68251324 -3.2341132 0.1706246 -1.147908 0.1368484 -1.7582328 -1.4217572 0.6486167 1.2959418 -0.3809253 -0.006442994 -1.0601561 2.5043082 0.20084475 -1.3256439 0.33718535 -0.10221076 0.17263263 1.2257836 -0.69986236 1.3122982 -0.79009235 2.1151254 -0.13112968 0.03363225 0.96615326 -1.4387112 0.5941912 0.20959362 0.80551946 0.7806699 -0.35152304 0.5757897 -0.44669962 -0.4835237 0.78146493 -0.91298646 -0.62086856 2.678846 -0.7256524 -0.3163262 -1.933238 0.018179132 -1.0068964 -0.33459407 0.9751438 1.0695056 -0.9608724 1.2567606 0.73717475 -0.6169674 0.20136657 -0.17777875 0.7922759 -1.3489873 2.4547958 -0.014846206 0.69647944 2.122756 1.8924474 -1.050215 -2.0507777 2.61113 -0.17928651 -1.5791684 -0.36286062 -0.96986085 2.4385095 0.608493 -0.6111236 0.18105808 1.2982982 0.20745227 0.9546822 -0.9476945 -0.98541486 1.6178505 -1.2985597 0.9214803 -0.47004855 0.2780136 -1.0348176 0.74287385 0.35603195 -1.3657892 0.60044396 0.09444374 1.045578 -0.902311 -1.2787868 -1.3428208 -2.260466 0.74001634 1.3391798 -0.9676542 1.7729714 2.2866604 -1.6845493 -0.58236444 0.06388189 -0.46592373 0.8136045 0.49187684 0.22748715 -0.12933412 2.1992018 1.6298046 -1.1828413 -0.62526965 0.8244748 -0.38577098 1.2531989 1.351826 0.86499953 -0.19024597 -1.345882 0.22144853 -0.45210838 -0.0077163577 2.349592 0.40556908 -1.147076 -0.192579 -0.19834402 0.159991 1.3915737 0.23365252 1.3432124 0.37764925 0.013751268 -0.9488628 2.0044627 1.7802985 -0.98540825 -1.4509157 0.609427 0.49913 0.21223488 1.4087098 -0.6450877 1.4430473 1.285161 0.65121657 1.9551979 1.158463 -1.7663636 1.4436666 0.2138818 0.21847144 0.95177925 -0.526677 -0.8185961 0.11388169 -2.235648 0.17609058 0.53436315 0.40442818 0.22476062 0.49831557 -0.34539628 1.1086212 -1.8260242 -0.3208341 0.6063992 0.6820337 -0.9199335 -0.23727912 -0.3155632 0.19278035 2.2885046 -0.044564188 0.5577938 -1.2005029 -0.87375534 -0.5897045 0.63043857 -0.9870593 -1.5959363 0.86761504 0.65032995 1.2051562 2.8698673 1.17945 -0.53728676 0.6043029 0.22528027 -1.8541679 0.07683532 -0.33919245 0.018302187 -0.44183153 -1.2528005 -1.2525285 -0.38948154 0.38035396 1.4930068 1.4453671 1.955972 0.30809593 -0.25081193 -0.22997186 2.2155209 0.54845 0.7302448 -2.59293 1.1607482 1.1739135 0.29490608 -0.18637757 -0.29144156 -0.99514055 -1.7629046 -0.026346326 2.170149 -0.6974685 0.56353855 0.4066189 0.005398445 -0.3640671 2.335758 -1.280768 0.73569405 -1.2024121 -0.41982022 -1.874907 -0.8910064 0.97135127 1.6914095 0.28885627	Metam is a member of the class of dithiocarbamic acids that is dithiocarbamic acid in which a hydrogen attached to the amino group has been replaced by a methyl group. It is used (most widely as the corresponding sodium salt, metam-sodium) as an agricultural pesticide, mainly as a broad spectrum soil fumigant for the control of weeds, nematodes, soil-borne insects and fungi. It has a role as a profungicide, a proherbicide, a proinsecticide and a pronematicide. It is an organosulfur insecticide and a member of dithiocarbamic acids. It is a conjugate acid of a metam(1-).
135956776	7.9778304 20.421036 5.895291 -7.868783 6.005761 -25.034435 -6.209887 16.43608 5.719343 13.535425 17.997768 -13.731976 -2.2091913 9.291589 6.9765153 -11.681204 6.044732 -1.9080726 -31.135235 12.789324 -21.955494 -18.855528 -19.079033 -15.532578 -16.452078 5.9920254 3.787598 16.306458 -8.500961 -15.81499 -2.200772 -2.0718002 3.8229597 15.144642 17.688381 8.728982 4.6263843 17.153557 0.29432985 5.128356 -14.299591 1.0808536 -3.175611 -8.693246 -14.018911 1.5300636 10.852251 -2.1984677 -4.691598 6.6454444 23.482649 -2.0902808 13.39039 10.607113 17.556095 -4.3979325 1.4954556 -4.30572 -10.517868 -10.445679 5.5820065 -10.376345 7.450678 9.7364855 -3.6879294 0.50204074 8.292888 2.6354535 4.0330286 2.7440467 0.9910387 7.0548034 -18.332954 6.3895845 -2.9264135 0.81199837 -19.476976 7.55825 7.484762 7.375602 -7.5227637 -12.710817 -1.54453 5.5198116 2.7716174 -2.9038541 11.7213335 8.858555 15.110924 -7.8069234 -4.878406 -2.513135 4.506694 3.134545 -7.983816 0.72187114 15.3611145 -2.2131474 3.186646 2.7285416 8.2438545 5.919165 -11.019942 -2.1490448 -0.4023795 -3.9138513 1.0530854 -3.9758115 7.967982 19.458504 -18.405447 -5.528095 -10.604206 -1.827357 17.890615 -0.81150615 -2.1751604 -1.9326241 14.006081 12.890717 18.48221 -4.109116 -25.35219 -1.8718258 12.778466 -22.684181 27.781351 15.610743 -1.9402444 19.25166 11.969134 1.5838757 -18.125982 18.850138 25.181911 4.284845 7.15702 -2.662445 24.474495 16.60916 0.25656247 -7.3017845 3.3031242 17.336226 27.95721 -20.961193 -3.4934514 25.624338 -21.487965 1.8362658 16.740328 0.6664637 -23.517149 0.6637934 -5.607916 3.9617512 18.067879 18.470846 19.219366 -11.690926 -12.14811 2.218096 -19.711298 -10.692258 11.063549 -13.682799 28.541767 11.464293 -19.272165 -2.9663815 6.427375 10.621761 12.73417 -7.951854 2.2353704 -7.476783 22.526018 9.328341 2.3104532 -3.9170356 3.3197289 -1.4195464 -8.700193 -3.897222 9.785449 -0.2824593 -4.434119 -1.8692303 2.7970002 -1.4814874 15.348066 10.194939 2.2565165 -2.0627542 -10.107438 3.1711066 3.6426113 -5.139764 -4.5388026 -2.7240086 -9.333766 -13.4037895 10.183472 19.060991 1.7160437 4.6747417 3.9115188 -2.9219246 15.019468 14.649769 1.6245271 4.311339 -0.74401057 4.968604 0.306019 10.832089 -4.0714526 9.077927 11.275368 -0.28509367 -1.3506188 -11.713536 -10.195858 5.3751245 -15.628768 -11.032141 0.43126696 -1.5393518 2.4872468 -4.851652 -1.1121428 15.496473 -4.03374 -6.0016522 0.66198754 1.2451272 15.724131 -4.5642304 -0.099196464 -4.723554 8.957155 -1.8485025 -3.9806159 -6.8080716 12.569774 -2.7468755 4.960538 -4.6438966 -3.938876 -1.2769506 13.354927 8.973145 7.5878935 -1.2773447 -4.5411577 8.585313 4.916985 -19.598278 -3.0917614 -6.140361 -1.086495 -8.2652025 -3.1012928 -1.1584406 4.16615 -4.5040975 3.8073022 5.4997544 9.263765 -4.135034 1.9962237 6.674224 15.09991 2.114978 25.429045 2.1481469 2.3224807 -11.513081 -0.5278586 4.3007703 1.187215 -9.568132 -10.017945 2.7931516 13.61999 -10.674988 0.17968398 -7.307319 8.443662 -4.9157076 17.208052 1.1258264 15.795191 -6.800709 4.7844887 -16.771868 -3.4114072 9.325889 6.0392685 7.8621335	5-hydroxy-2-furoyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of 5-hydroxy-2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxyfuran moiety. It is a conjugate base of a 5-hydroxy-2-furoyl-CoA.
10060362	-1.819344 2.787719 -2.5034304 -1.8913894 0.5198277 -6.5324287 -4.4786005 3.4525232 -0.16614722 1.1870536 6.011287 -6.3813596 -0.14400801 9.393802 5.789461 -0.75495154 5.7538185 0.5388429 -10.577149 3.479206 -3.8371906 -5.03378 0.5439937 -4.413554 2.8094866 -1.6418911 -0.40023202 7.0967093 -2.289276 -2.0363884 -1.3097494 -1.1639787 4.15109 2.3468606 0.9115588 3.2822325 1.2572713 1.7257537 1.0614127 -1.1019442 -0.67802 0.979444 -0.22896253 -6.045863 1.2370514 -1.1427125 7.1652155 -2.9303982 1.4649048 5.8780656 4.9264874 0.89579797 2.5360818 3.9503913 -2.6792784 1.267515 -5.8536615 -4.8368945 -3.2407174 -1.3103397 -1.7128174 -1.6481172 -1.1774743 0.6054936 -1.3203075 0.3530011 0.6206711 2.6597311 -1.2632892 4.243722 2.2126672 -2.403739 -0.2525332 1.1163728 -1.9823428 -4.330385 -4.6759925 8.70241 6.906019 6.4353952 0.96190727 -4.6629944 0.3634987 -0.30902097 -0.39936656 -0.8374226 -0.16242898 -2.2303638 7.373382 -2.995051 -0.53016025 -6.262085 -0.7619202 0.17451625 1.6990896 1.2716569 0.885253 0.10209274 -5.1902585 0.07260729 -1.268173 -5.8373585 -6.7181344 -1.7707939 5.3751726 1.3738528 0.40024686 -2.8085818 2.5204039 -3.0577714 -4.435324 -1.2884256 -2.4137416 -0.054715604 6.9030623 -4.210609 1.1098447 -1.8341777 2.436944 7.0282435 3.0809126 0.7541229 -5.941665 -2.7165172 6.8432918 -4.8275137 3.4827826 4.460531 -3.952949 2.0485344 2.9714031 1.7221266 -6.591 1.1449752 8.622736 4.5860753 -2.5287175 -5.0231347 1.8306178 7.030686 -2.2059526 -2.596118 -1.0875491 6.227883 9.12633 -4.050434 -0.58049756 1.1205051 -5.7109847 -0.63042486 7.9222927 -3.1602893 -12.464451 2.7520401 -3.8603282 1.7408756 4.912052 1.1698154 -0.770826 -6.8684645 -1.6919862 0.7689481 -1.4654825 -4.1010795 7.750527 -2.9885976 10.42306 3.9687042 -2.5029678 -4.765275 -0.38123286 2.1182256 5.6989393 -2.0725675 1.169066 -0.45558435 3.5259333 -0.76493776 -3.9789212 2.7578948 4.908827 -2.8491457 -7.533188 -2.4486449 2.7889695 -1.5847719 -5.146398 2.9823284 -0.4744584 0.7612361 5.406513 -1.0790956 0.026076809 0.20420338 -6.555116 -0.5858841 3.6539059 -1.6374503 -2.586018 -1.8749055 0.8003228 -8.638209 1.8146931 3.3159597 -0.56861854 -0.31464872 -0.0071064886 -2.101234 5.300949 1.5319965 -2.2981956 5.5600066 -0.008388359 0.18014704 3.152572 1.0630548 -1.5601542 3.9579818 -1.9966408 -4.0650406 1.1758108 -7.0753536 -4.2370124 -2.261053 -5.047264 -1.3601382 6.9089465 -2.1636095 2.323924 -4.517168 4.1887007 7.1965237 2.3579326 -0.44363815 -4.5085716 -0.8670059 -2.1091332 0.8684703 -0.4502825 -3.0328567 1.022013 -6.038552 -4.88404 -0.105733305 2.2529848 -1.4100596 2.8626845 -0.1917879 -2.7485473 2.34939 1.4851055 5.0246186 3.0264413 0.09409167 -3.8306804 -0.9555713 2.698435 -5.965623 1.5675995 -5.6511807 -0.05870257 -4.4592905 -4.406279 4.342113 -6.105797 -0.024214085 -0.98068523 0.77906835 1.2850913 4.9523535 5.1889076 -2.4880772 -0.50234014 9.260698 8.21774 -1.5515695 4.345467 4.80888 1.6365979 -1.2893324 -8.116841 -6.211007 -4.6407313 5.548622 4.0996065 -4.9823895 2.8219452 -0.0899503 6.4923267 1.948761 0.808915 0.70751786 6.530403 -1.5417172 1.6700823 -3.6266415 2.746568 -1.5143584 2.5379095 2.506288	1,2,5-trihydroxyxanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted bybhydroxy groups at positions 1, 2 and 5. It is isolated from Garcinia subelliptica. It has a role as a metabolite. It is a member of xanthones and a polyphenol.
3615	-2.0785952 1.5470195 -0.86853284 -1.6756989 1.3062806 -2.7737825 -3.2976315 1.2204242 -1.249333 -0.075416446 1.1114815 -3.6190033 1.9184475 2.9632134 0.7396519 -0.49102014 -1.6527039 0.7549583 -5.183113 2.375112 -3.4277673 -0.47946176 -1.6692293 -1.9757304 -1.1833074 1.1118054 -1.4109769 2.368084 -1.9656004 -2.0415668 0.64848125 -0.779799 1.1019665 0.635134 1.2894963 0.42168352 0.7479017 0.8989425 0.5010245 0.7971742 -0.84520286 -1.2941628 -1.0928345 -0.7879619 -2.944316 -0.97597516 1.5152141 -0.13110802 -0.0580669 1.1054258 1.3897277 0.18027847 1.155243 0.9271482 0.035365567 -1.4679234 0.7483548 -1.6171484 -2.4102664 -1.8715816 -2.5083292 -2.059181 2.5522985 2.6090574 -1.6451714 0.90886617 -0.021138877 0.7554785 -0.6337663 0.11071604 -0.9143741 2.8185196 -2.2868953 -1.7851781 -1.5808078 1.5069029 -2.1171205 0.32248878 1.2583977 4.039153 0.3589195 1.2598308 1.1150281 1.9923526 -0.3032632 -0.06261431 3.6918824 0.16862659 2.4949386 -0.52157253 -2.739196 -0.8609165 -1.0372527 -0.6293233 -0.5927255 1.2099222 -0.8893175 1.8856057 -2.7031412 -0.5578682 -0.042373277 0.55179626 -1.0972781 -1.6070411 1.0316517 -1.8240597 1.838707 -0.8755134 -0.7133453 1.1266452 -0.012620315 -3.6848528 -1.9945202 -0.46176848 1.97134 -1.2207271 3.2215369 1.5928 2.5964398 2.3641114 1.0740377 -0.46671492 -3.5590267 1.2676767 1.9372518 -2.5090573 3.5462613 2.9047825 2.26424 0.14157805 4.5303493 -0.095008984 -2.9094589 0.9807285 3.4568415 0.8172901 -0.58448476 -2.1366937 4.155761 2.3496747 -0.28812212 -0.14854066 1.070884 2.6292098 3.581947 -4.9543023 0.3880053 1.1535907 -4.5525436 0.8842393 2.0720165 0.5778015 -5.833731 -0.23185375 -0.48259437 -0.5653853 2.4506009 1.0478628 1.4085976 -2.7183988 0.117820784 1.5896533 -2.109965 -2.875455 1.288285 -4.2870474 3.2367964 0.8586638 0.46898168 -0.5753339 -2.624959 0.20489818 2.121414 -0.9842946 0.47884834 -2.3769636 2.4316807 0.9601128 -1.7070564 -3.386749 2.5525403 -1.000657 -0.8621193 -1.507309 5.196702 -0.8125361 -2.347583 1.7130272 0.40303445 1.2928264 6.5926905 2.6451938 -0.5430591 -2.3995502 -1.7751006 -0.40829644 -0.48803753 -0.59382457 0.12875038 -2.3397632 1.4687302 -3.564713 2.010944 0.012684979 -0.6361574 1.9148077 0.992108 0.48926395 3.2931075 2.4299023 1.2854252 2.0912411 0.88461816 2.2084649 1.4118459 1.8078903 -1.1632833 2.8850813 0.008908033 -0.31679052 0.388389 -3.7832596 -2.4016757 -0.66005105 -4.4358544 -0.0815551 0.13631229 -2.4244735 -0.40077615 -0.5214245 -1.5791788 3.1994393 -0.48701012 -2.16659 1.8690248 1.1383557 1.0929888 0.513001 1.6960816 0.87188905 0.7380826 -1.1947603 -1.0180192 -0.3734172 1.7479272 -1.1337138 0.82123035 0.29864508 -1.1459444 0.6882104 1.761834 1.7332469 0.479462 0.95866 -2.4709094 1.4980918 2.13662 -4.1269517 0.30694598 -0.27725485 -0.8267448 -0.62964517 -1.3888878 1.2071136 -0.43021604 0.19237746 0.7275743 0.70604783 1.5750906 0.6740342 -0.8064687 -0.046089977 0.39734024 2.5872126 4.460335 -3.1514893 2.7758904 0.99063736 -1.5159957 -1.7879488 -0.6772411 -2.5162673 -2.5868452 2.6990194 3.3887277 -2.585429 0.39900443 0.05056863 0.87116283 -2.0444217 3.6107247 0.984295 1.1015162 -2.6053174 -0.8659276 -1.5922807 -0.4107849 0.7826699 0.4013128 0.5568459	Alpha-methylhistamine is an aralkylamino compound that is histamine bearing a methyl substituent at the alpha-position. It has a role as a H3-receptor agonist and an animal metabolite. It is an aralkylamino compound and a member of imidazoles. It derives from a histamine.
10570227	-1.9602692 6.4409566 4.0008945 -0.14071852 0.14316453 -16.61405 0.8597913 -1.6678246 10.299863 3.1401422 -0.7047549 -4.9452977 -8.418601 8.48398 4.850519 -2.0769713 4.74017 -6.609154 -20.7063 10.250961 -4.2767034 -11.349175 -8.482731 -3.8071394 -8.641847 1.6942773 0.94245076 5.3825803 1.5177963 -4.365576 2.16687 -1.1084492 2.7584124 7.9947476 15.034095 -0.37224367 -4.435799 8.026286 1.6538746 -0.7330788 -9.545918 3.4498296 -2.0259814 0.7389966 -1.6917559 -0.37476915 -0.42380244 5.047863 -0.1116883 17.491192 5.5092034 -3.184317 7.7469583 0.1889301 11.725354 0.77648157 -3.418501 7.125422 -3.4998665 -2.0581956 2.7441585 -6.5469255 0.07218358 5.2722445 -4.2699914 -1.6409107 2.6226692 3.8347163 -0.96613854 -6.761817 -0.029848263 4.1303706 -6.681404 4.0142913 0.962575 -5.451479 -13.182953 10.391565 -1.8979484 2.2919476 -6.3785844 -5.972481 -4.1551256 2.0153813 4.0347733 -1.4026159 7.62281 1.312968 6.4327993 -3.2147503 -0.8372589 -0.4608181 0.05160801 1.6668608 -0.23726486 -4.0502005 6.68853 3.8102024 0.6813411 -3.3718886 7.3759947 -0.8391516 -11.099335 -0.32803506 7.653864 4.5937967 0.27055165 0.92724353 1.3679482 3.1276095 -5.5802746 4.8566008 3.9290352 -2.4932768 12.49285 -7.9242983 -3.575378 3.777025 8.596539 5.7291284 8.290529 2.7777297 -10.079423 -2.536773 4.437412 -16.495626 12.411231 5.681398 -10.905825 6.7320266 -0.3344863 3.04388 -9.241748 12.663334 17.761568 4.2551713 5.4160595 -1.9882903 11.834527 11.441337 -7.7972198 0.5282018 2.9932208 2.3027186 18.278856 -5.6929374 -7.151199 12.871953 -10.677438 2.634025 8.065108 3.2829494 -8.20383 3.1959703 -0.75984555 6.0570555 14.661232 8.093371 15.826253 -3.927054 -14.769809 1.1964221 -6.1907663 -0.6589517 5.2157946 -2.2862713 23.916443 6.196883 -8.310116 0.06624912 7.0838966 9.548304 6.622273 -2.2163148 -2.5880547 1.0733275 9.840149 9.782023 -2.1036322 -0.89987904 -9.036988 2.022475 -7.913501 -0.2974921 1.4042108 -3.9921145 3.2275355 -6.721379 2.4974434 -0.89647186 4.8987684 4.2358537 1.6991577 5.5020742 0.6829193 6.569319 1.4404085 0.11812052 1.826557 1.850331 1.6129917 -0.39065522 4.90269 11.189477 4.743824 -0.8287986 -2.7640529 1.0644559 0.0549298 7.4406304 1.6013975 -1.8767328 -7.191843 -3.9274132 -4.841355 6.243688 -1.6763078 1.606304 4.231098 -5.8305893 -1.9034162 -2.5760412 0.49306923 7.967847 -2.8236513 -8.515617 -7.795403 1.8688262 4.568214 2.8622882 1.052667 2.3209867 2.7123575 1.8290668 -2.1375725 0.9005667 9.442099 -0.40776154 -11.310316 -5.02692 -3.7361088 -2.0683005 -1.1143538 -1.1941456 7.04162 2.5815241 0.94689465 -5.6086006 -1.6829042 -2.0663414 2.3433964 2.473614 -5.3088 4.274284 6.6179485 7.610342 -0.5081759 -12.229525 -5.7467804 3.1899292 -7.0666757 -4.7267685 2.0619762 -0.017003685 1.7209611 -3.7763886 5.9641185 3.5065496 7.0679607 -1.0110254 0.84603584 0.1627909 0.39995074 0.44135845 12.91491 11.820294 -0.32173073 -5.427513 5.8092017 4.99207 0.57342017 -2.8342798 0.31766802 0.28399554 8.272459 -7.2373953 -4.725197 -3.7161632 9.900094 2.8751607 2.7945762 -4.1757917 14.7767105 -1.5183575 3.6230106 -11.356094 -2.0201852 -3.2986877 6.534159 3.989225	Alpha-D-Gal-(1->3)-alpha-D-Gal-OMe is a disaccharide derivative comprising methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 3-position. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-galactose.
5460952	-1.1879241 2.8151772 0.32300046 -2.8143718 0.1678269 -5.1728134 -2.7962 1.8428068 -3.529494 1.6356845 3.9310634 -3.5573359 0.30907488 1.1512003 0.77436876 -1.4230325 -1.0254537 0.72841793 -4.0688796 2.0804725 -4.3859625 -1.5174122 -1.7189741 -4.065003 0.4392523 0.48810765 0.061409175 2.1400588 -0.9288609 -2.8229642 -1.1518638 -2.563124 0.84867275 1.2200463 0.054794487 2.5667596 1.4819814 1.2782485 0.965526 2.3253891 -2.720992 -0.9250133 1.0506766 -1.3310976 -3.191191 -0.58699286 2.9551985 -0.40211746 -1.935288 2.5532315 4.5023637 0.8601777 1.052072 1.7257087 -0.38148445 -1.0040762 -0.15785098 -1.8877388 -2.5084538 0.2809672 -0.43803278 -0.8725766 0.8691028 2.1992328 -1.824689 2.7028737 -0.3117206 -0.87125534 0.13374406 1.320348 -0.33839074 2.7856898 -1.6068263 0.25342175 -1.4502995 -0.30012563 -1.742465 1.8469142 0.49798647 4.197417 -0.21146175 -1.7776217 1.0790435 1.113576 -0.42187604 -2.1163146 1.9860641 0.107804745 2.1963806 1.1549739 0.12339756 -2.302614 -0.482198 0.72605073 -1.0179256 0.8832101 -0.85830367 0.13857058 -4.618793 -0.83192235 -0.5303742 0.022748832 -2.6294446 -2.5429816 1.1989956 -0.17382322 0.18312673 -1.7708154 0.39644507 0.50308275 -0.6823108 -3.8733058 -2.9526978 -0.6885725 2.4250784 -1.8887278 2.621992 1.4861535 1.4711102 2.2296772 0.6130956 0.042634327 -3.5429757 -0.6591316 3.256861 -3.3659408 2.4600778 4.6039495 0.70804566 -1.3028176 4.180285 1.0438933 -3.9925637 1.2926497 2.5241275 1.2478526 -1.3622283 -2.9363036 2.7628598 0.22380993 -1.1785557 0.25366533 1.4104158 3.762912 6.663065 -4.362328 0.1615526 1.2522527 -2.8567576 1.818174 4.218878 -2.3532321 -6.5366464 0.47214204 0.019830437 0.48231903 2.7532563 0.7572537 1.4128008 -2.692387 -2.1089475 0.36534607 -1.2784929 -2.833705 1.898682 -2.8738904 6.5573726 1.3688643 -2.3316727 -0.21295503 -0.5919687 0.56104815 2.8438 -1.0509137 1.6398392 -2.5433989 5.3565135 0.47564247 -4.780749 -3.929043 5.4512544 -0.10167235 -3.8322253 0.21885791 3.0278103 1.2370071 -4.109527 1.1301188 0.011235416 1.1563293 4.703998 1.5798311 -0.027028032 -3.263382 -3.793412 -0.06921305 0.86620075 1.260771 0.7347242 -0.34262353 -1.9355564 -3.480846 0.29679382 1.4862072 0.08745131 -0.0408196 1.780719 -0.8642039 3.2579896 2.5402303 -0.034382954 2.87835 0.3632955 0.6022987 2.5963767 0.46576363 -3.6816506 0.70602435 1.547313 -1.6680114 0.8059086 -1.6666313 -2.7507443 -0.3484642 -5.2101874 0.5358669 1.3559734 -0.39020425 -1.7883965 0.9703702 0.16439338 5.117358 -0.39955327 -1.0390446 0.3522061 -0.47285497 -0.5605816 0.01989049 0.34591362 0.4870139 0.4242475 -1.231727 -1.4815972 -0.08227342 -0.1428168 -3.1019804 -0.36250585 -0.09262804 -4.403994 2.1644971 1.9484911 3.6338859 0.9950035 0.53137326 -2.230293 0.11084278 2.7902372 -3.8320248 1.2821202 -2.0201643 -0.5238837 -1.822605 -1.7390118 0.5732943 -1.9376365 -0.36052698 1.022129 0.30239737 2.6375697 1.4390073 -0.12439652 -0.34649396 1.0146433 4.1735926 6.0583916 -2.2390435 0.9853322 2.3864648 -1.7919428 -1.3453426 -3.444386 -3.281898 -3.021737 2.9717655 3.5196903 -0.90984577 2.053918 0.36127 3.1101983 -0.2587395 3.878924 0.5270668 2.7781785 -2.4438992 0.17795849 -2.5090518 0.27872244 -0.12040023 1.6235691 2.444878	D-phenylalaninium is an optically active form of phenylalaninium having D-configuration. It is a conjugate acid of a D-phenylalanine. It is an enantiomer of a L-phenylalaninium.
5352435	-0.89460194 0.8292544 -1.0642644 -3.2045455 -3.921806 -2.1740794 -2.3638332 -0.93452483 -2.0558925 3.1442964 5.3346095 -3.3308172 3.0910563 3.9757102 2.4893732 -2.3740027 1.4345244 -1.4650736 -7.566097 -0.15453684 0.43881536 -2.65956 -1.0834864 -3.9186308 -3.8186138 -1.4654236 1.0183706 8.760646 -1.0454303 -3.522958 0.26749086 -0.9786333 0.099629074 2.6659288 5.4596963 2.7401648 -1.284419 1.6338594 1.1713526 -1.0536919 3.1193662 0.7621088 -1.5988171 -4.4456177 -1.8504397 -1.0919867 0.24307226 -0.8379345 0.90565157 3.7048297 4.41732 -2.5264816 2.8883424 3.6907167 2.6531084 -0.060235262 -0.7610991 -1.7703601 -1.4264503 -4.196432 1.1293559 -3.140234 0.56581485 7.11456 -2.4904873 1.0355102 2.5889828 -0.8976469 3.5323734 -0.36819232 1.4362943 3.334949 -5.8021383 1.1059754 -1.7743802 0.5077454 -5.213212 3.5872192 1.1746237 0.32864904 -3.943007 -0.1194454 -1.1618998 3.225611 2.2736502 -1.6824346 -0.39249888 -2.8044636 5.3961983 -0.839132 -1.4537716 0.47835395 4.260623 1.4609343 0.3058347 1.4440572 2.4049106 0.39856413 2.1327665 -1.6570442 2.7136803 -1.8929855 -2.8013415 -3.089559 -1.2501063 2.2525506 -0.34829402 -2.270539 1.3926473 2.9344919 -1.5705252 -1.1328179 -7.3995333 -1.3948667 -0.8149761 -1.3601846 -1.2478639 3.1013517 2.274744 3.7157834 3.2106278 1.1383243 4.683232 2.1888244 1.1527934 -7.9804387 5.119242 4.180166 -2.0243564 3.521312 3.4893594 -0.47006625 -5.429826 4.4580655 3.0400336 -0.8119887 -1.4940431 2.2967665 8.377923 4.0986876 -3.621507 0.005091667 -2.8457952 2.5591195 4.2555223 -11.234361 -1.4337976 1.1516242 -4.67517 0.89101094 -3.0270352 -0.13561782 -7.4862275 4.533094 2.489353 -0.30308366 1.8911003 4.9031 6.8166723 -4.309367 -7.356852 1.7800606 -0.038949564 -4.6617427 1.9910945 -0.45636547 2.9662225 6.5909667 -4.665207 1.5625309 2.3394976 7.182449 -0.89142853 2.7119517 -2.7292445 -2.162702 6.167411 5.47873 -2.9580255 -4.5052934 0.63323593 -0.029685713 -4.083722 0.13371415 3.2733636 0.845888 -4.26803 1.3810848 0.6191667 1.3578762 -0.14327204 5.129546 2.6556046 -2.7430944 2.3432717 0.45572108 4.044043 -0.31842452 1.9697195 2.453889 0.470069 2.0056868 1.8269906 2.7940767 -0.09102979 -1.2955229 0.72268665 -1.5737484 1.4136455 0.010846272 -2.3948183 0.41782045 0.4029582 -4.165644 2.0114913 0.5063482 0.2631186 1.063001 3.3313508 0.09898771 0.92080724 2.7229795 -2.1190755 2.0806384 -5.957711 3.0837457 -0.9230686 2.1084828 -1.3289889 2.2968154 1.9834628 2.8924913 -2.1212115 -3.4255884 2.3563488 -0.24094105 0.12735036 -2.4917588 -3.847136 -3.9826052 -0.57619834 2.8202295 1.1886289 -2.0861428 -0.96198386 1.5090386 -0.7366414 -1.0820427 -2.8420274 2.1727548 0.0044280663 -0.2032348 1.4994361 1.0863761 0.8801199 -0.97437745 1.1586185 -1.7525218 -0.9529151 -0.44127953 -1.4178373 -3.871813 -2.9065647 -0.08107689 0.100282855 3.554254 1.3271737 1.7969446 1.8702568 -0.8642299 -2.2158723 -3.4601328 0.85665786 1.9607893 0.9242284 0.98900604 0.18470924 1.7205955 2.7490447 -0.2899853 -6.865553 4.5718403 -4.549812 1.6353887 4.0473843 -0.075968206 -0.013804078 0.42555356 4.225311 3.0213342 3.8815718 1.6231778 3.3570712 -1.6961312 -0.99571353 -4.294135 -0.5121516 1.5979544 0.45568937 2.4371362	Citral dimethyl acetal is a monoterpenoid that is the acetal obtained by formal condensation of citral with methanol. It is an acetal, an olefinic compound and a monoterpenoid. It derives from a citral.
56833384	-0.07339454 7.3047442 -5.759524 -4.4442925 -6.8105936 -11.251387 -11.967677 0.019729557 -2.286531 9.757001 8.643287 -10.62184 4.054183 13.561216 5.679128 -4.582473 6.5649943 -1.7889204 -18.950905 5.6893215 -6.796745 -16.438156 -7.75305 -5.9327545 -8.991645 0.15952927 2.0894294 18.496887 -2.0843742 -11.245871 -0.24469233 -6.838564 -2.1344368 8.853685 12.9747305 5.728373 0.3175658 5.2570195 -2.1724737 2.2229788 -0.041627035 2.3435109 6.98081 -7.7146506 -3.5875897 -8.509489 0.93281794 -2.6497726 -1.0194796 8.340582 14.013026 -2.4592273 7.151343 4.3080397 1.8192548 2.1049736 -3.016512 -0.6812542 -1.1756065 -3.10809 3.355227 -7.2192154 -3.7325163 11.404505 -2.8914292 2.2219286 8.724799 9.947657 2.5673304 -3.1384976 -0.9120863 5.210123 -12.024721 -0.7423215 -0.5697868 -5.03087 -9.914525 14.3597145 7.0296893 10.899721 -4.767986 -0.7980911 3.5651033 11.076473 3.4157803 -8.4125 2.6708136 -7.172551 17.570055 -6.4751945 -1.325078 -0.68740207 2.542801 0.18418309 -5.4653635 5.919533 2.1475928 3.8271925 -6.449631 -3.4120657 1.3144188 -9.581842 -11.208926 -3.488405 8.377146 3.3522494 -0.8486137 -6.939997 -3.1247694 5.09753 -7.921242 -3.6841645 -9.493097 -4.932178 7.358155 -2.359715 -0.7015004 4.23699 7.701297 9.523993 6.0956936 -2.0079188 -3.558257 -1.8798288 9.725932 -16.800045 15.861233 8.408093 -4.8293424 6.431986 11.49656 0.16251805 -11.901819 5.0030065 13.6442795 3.1733508 2.0111482 1.0374616 10.242 10.974422 -0.9608527 -0.06965664 -5.2083836 5.997224 8.0322695 -12.679398 -5.378375 3.6413846 -7.649411 -5.0739026 -0.87114614 -5.1447515 -17.920916 7.1868987 2.3300369 -6.3128467 6.6205473 5.61238 5.913211 -8.575829 -6.469567 7.0467935 -1.0731442 -7.5373425 2.935956 -2.1191478 12.074512 9.228235 -13.052744 -6.001325 -1.5394236 12.364432 3.7075653 3.502303 -3.8997188 -6.793505 5.843501 6.967865 -4.4709597 -1.5079148 1.3346413 2.4695246 -13.933045 -5.5937543 4.2934694 -2.4139128 -15.1074295 7.593048 2.7335253 4.5863214 7.204696 6.6481967 2.4279633 -2.8227046 3.9724622 -1.0930692 13.417555 -0.7021639 2.9730887 4.2772913 0.033345252 -7.181546 1.4844998 10.39626 -0.48782304 1.3639885 5.859658 -7.3290997 7.8201895 1.9365437 0.9098556 5.1350455 4.923205 -6.908055 3.69563 1.875365 -2.458792 -0.51155525 -1.4250631 -2.37375 2.7928257 -6.6580825 -5.536899 2.279471 -9.218578 -1.7298787 0.4618163 0.6182683 0.3306509 1.8027122 3.8258746 8.129782 6.0664105 -8.248606 4.1826425 -0.27545688 1.9481463 -3.6110733 -4.068942 -10.518589 -7.9509296 -0.11413441 -4.285868 0.28364074 -1.2387402 -3.0937107 0.021564245 -0.45612848 -8.757312 -6.2905774 7.158965 3.7985833 -3.1825213 4.080935 -0.9988105 0.7302331 7.4710083 -1.2371167 0.17448135 -1.6770433 -4.340308 -4.3868637 -8.791787 0.5331836 -5.963715 1.2389925 5.7509484 0.2586593 3.7195306 0.711555 2.167015 -7.038942 -2.7918818 7.8574886 5.6347938 -2.367232 3.2392054 9.690897 3.3658028 -4.537129 -17.13671 1.6892915 -0.7062103 11.142591 6.103054 -2.386101 -7.7445354 2.6707413 7.4401965 4.983867 2.419737 4.1264377 10.889012 -1.1371766 -3.422664 -11.91466 7.654398 -2.5131612 -2.8957517 9.549599	Longirostrerone C is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 6-methyl-2-oxocyclohex-3-en-1-yl group at position 3, a methyl group at position 6a and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone and an organic heterotricyclic compound.
11347622	-2.8066573 2.2508216 -1.1935184 -3.817319 0.26430264 -8.778554 -4.495991 3.760676 0.75912786 1.1980222 7.3980937 -9.149326 0.22508857 13.162168 8.027773 -0.40629333 6.855921 -0.26584327 -12.964952 5.2653437 -4.5729523 -7.6452665 -0.20226085 -7.222235 2.8085911 -0.6833472 -0.12433382 8.413445 -3.7019963 -1.6872739 -1.1100285 -0.7938068 5.003173 3.6261795 1.4661129 4.73174 0.36058554 2.8191688 1.2310821 -2.075099 -1.6306928 0.05031407 -0.74605966 -7.7184505 2.4417238 -0.7388114 8.683958 -3.1152537 2.605112 9.874583 5.871037 0.14284416 2.883166 4.71798 -1.8856126 2.6170485 -7.27442 -4.261682 -2.9676998 -1.4825096 -3.6471848 -3.6406841 -1.222542 1.4293894 -0.7648564 -0.93084943 1.0783451 2.995088 -2.3878012 5.034588 4.559418 -2.1688578 -0.8189814 0.87122226 -3.0923693 -5.8533106 -6.5821257 12.150202 8.5327425 7.1323414 1.3730851 -5.25321 0.35483795 -0.67481256 1.5939333 -0.72822565 0.6472459 -2.0152762 10.851267 -4.717056 -1.0677398 -7.174703 -0.5493181 -0.92910594 2.2940764 0.9523956 1.7049761 0.98999846 -6.1697836 1.142724 0.52887607 -7.927186 -9.10134 -2.1906211 6.0248384 1.6931353 -0.13016221 -2.6565568 3.0054412 -2.895721 -5.681847 -1.048951 -2.1896029 -1.1578228 8.298226 -6.14637 0.7027142 -2.6011107 3.2692237 9.731733 5.2300105 1.1718279 -7.1390486 -3.4415338 7.9703074 -6.744354 4.788664 5.7688627 -5.669049 2.6416016 3.1722796 1.9076521 -8.658475 -0.26671886 12.643736 6.81097 -1.8740271 -4.348527 6.183851 9.107648 -4.7980847 -2.2861645 -1.8509007 6.473958 11.461731 -7.7001534 -1.6838585 1.1964294 -7.3533025 0.8287565 9.553197 -3.3413072 -15.638931 2.9256268 -5.196065 3.2362075 7.8226476 2.454054 0.0054008216 -8.5341425 -2.9414706 1.0395386 -1.681004 -4.8994007 10.200901 -3.1416812 12.616048 3.984452 -1.5463499 -4.412967 0.017510582 3.259462 7.4637027 -3.1533167 0.66610664 -0.8323447 5.190127 0.8731048 -4.320028 4.1787796 4.1940527 -3.342193 -10.499968 -3.6953635 3.8553782 -2.8745365 -4.8821573 3.8772285 -0.28407565 1.6983409 6.518988 0.13672832 0.54971945 1.602378 -7.8888903 -0.05068256 4.0019455 -2.414657 -2.8264816 -2.81635 1.3270167 -9.567897 2.796308 3.6361303 -2.117098 -0.7814699 -1.1656743 -2.4440162 5.281026 2.385897 -2.1695795 7.162206 0.3776435 -0.642235 3.772097 0.6528028 -1.4986148 5.1666684 -1.208887 -4.773328 0.7780298 -8.0506935 -5.798704 -1.1227431 -6.4063764 -2.4638243 8.09875 -3.1882083 2.4190419 -6.8316207 4.098234 8.828366 3.3516994 -2.4140615 -5.2607245 -1.2184994 -2.001613 1.2453495 -0.46374264 -3.1751287 0.8834043 -6.693408 -5.923867 0.021619879 3.2688434 -1.7084676 3.4337165 -0.35080257 -2.4244475 2.0227578 1.9865208 6.496825 2.8138857 1.4723207 -3.8317876 -1.6619836 3.4145746 -7.7513275 1.4668466 -6.8790226 -0.35173365 -6.7180676 -5.4796023 5.3753543 -8.424231 0.16443308 0.7005955 0.75798106 1.3216331 5.542115 4.73905 -2.3496969 -0.8428553 11.849429 10.123815 -0.84160876 4.4150786 5.3352323 2.8548675 -1.0586569 -9.20865 -6.984152 -5.0635123 5.740145 6.463043 -6.5596085 3.0911386 0.47428867 8.85384 2.9747453 0.32524857 0.7260313 7.686436 -1.246279 2.6495607 -5.093179 3.663332 -3.1870692 3.197053 3.6636798	Ophioglonol is a hydroxy homoflavonoid that is 2-phenyl-4H-chromen-4-one substituted by hydroxy groups at positions 5, 7, 3' and 4' and a hydroxymethyl group at position 3. It is isolated from the whole plant of Ophioglossum pedunculosum. It has a role as a plant metabolite.
8929	-0.49931479 -0.36483288 0.23574197 0.5298049 -0.45416605 0.23612618 -0.36919284 -0.7371435 -0.09130899 0.50644374 0.65654176 -0.20460066 0.57259464 -0.07150789 -0.037505 -0.66947657 0.24236509 0.29106358 -1.5535216 0.24200939 0.6224898 0.5899479 -0.37988308 0.11732467 -0.38856113 -0.10415543 -0.6858083 -0.090980925 -0.012777165 -0.5885196 0.12287879 -0.28561896 0.23257214 0.5004662 0.958134 -0.73868906 -0.10836728 0.36630425 0.8062012 0.067878194 -0.20249057 -0.6043266 -0.76343685 0.120359994 -0.276018 -0.021604478 0.27001435 -0.37352437 -1.0211972 -0.8637634 1.3984703 -0.16772294 0.35525054 0.5773474 -0.049171448 0.48832512 -0.28745395 0.31658524 -0.2755061 -0.6070283 0.28998238 -0.25682494 -0.10272938 0.37239313 -0.03814876 0.33391634 0.07892531 0.059912484 -0.47722977 0.3681376 0.19537523 0.45342115 -1.5586485 -0.28880924 -1.0595708 0.19225878 -0.20955603 -0.72745633 0.55056655 0.7072173 0.21297598 -0.035141855 -0.98903906 1.4041493 -0.78784823 -0.79597604 0.1357647 0.29111058 0.24717748 0.8590991 -0.25279942 -0.97044516 -0.66338265 -0.097626865 -0.3076344 0.13477208 0.9107917 -0.35320765 -0.08943543 0.2512641 1.5206167 -0.08571027 -0.3396934 0.34852552 -0.26389912 0.15864854 0.6353849 0.7016637 0.039616033 0.73121375 -0.22305638 0.63615763 0.5549928 -0.7938388 0.44463265 0.4449584 -0.16305423 -0.671942 -0.106945686 0.1480298 0.6709798 -1.2457421 -0.010190528 0.19495478 -0.16522875 -0.32631114 0.8988161 -0.09869338 0.05070946 0.42698315 -0.4095366 -0.5904561 -0.024079088 -0.5114429 0.39126748 -0.61428046 0.4408923 -0.5688181 0.13890135 -0.0884545 -0.42196453 0.19363457 1.5038984 0.057266295 0.79302186 0.02885995 -1.011221 0.6757513 -0.5203676 -0.2973219 -0.3481075 -0.24063346 -0.52810854 0.3068994 0.47185886 0.2502982 0.11473206 0.033015758 -0.54654014 0.65466416 0.57690597 0.21083711 0.321185 0.5915259 0.41678154 -0.6431732 1.1200345 0.52974397 0.34773207 -0.44601032 -0.52298194 -0.13886932 0.30115712 -0.9814379 0.75500315 -0.28083766 0.7158747 -0.40607733 -0.20744018 -0.5659732 -0.22490685 -0.023542892 0.2428618 -0.91294324 0.07647802 -0.032228865 -1.4533542 -0.09230121 1.103549 -0.27886942 1.3630512 0.60464156 -0.42595387 -0.045917355 -0.50253254 0.3350118 1.050667 -0.28755984 1.0737146 0.046736687 0.4253555 -0.165826 0.69887984 0.64073133 -0.118466385 -0.8088018 0.07920449 -0.036590345 0.77013606 0.3052895 -0.84047854 1.4865521 0.15111065 -0.1660234 1.3837057 0.39391482 -0.4602967 1.3491828 0.7582342 0.55638874 0.81050944 -1.1456475 0.2539475 0.04876958 -0.54483265 -0.27572614 -0.19417918 -1.0286411 0.7314819 0.76828355 -0.04230357 1.1710871 -0.23642112 0.663152 0.09630586 0.09585714 -0.62121135 0.14539544 -0.5012108 -0.36734843 1.1553434 -1.104947 -0.6890845 -0.1757223 -0.26419646 -0.15128785 0.2208203 0.048235595 -0.9150666 0.51582134 -0.09712048 0.6288937 1.2087522 1.3752764 0.13554443 0.49790114 0.17854816 -1.4382464 0.91260743 -0.021605417 -0.26783028 -0.09500181 0.04476191 -0.8075575 0.055371165 -0.6593904 0.96181715 0.9611092 0.8492658 -0.27617812 0.6315316 -0.12929371 0.6770326 2.190139 0.9786973 -0.19129674 1.0666535 1.9146576 -0.4391865 -0.2148292 -0.40888506 -1.3011403 -1.9917492 -0.16937956 0.8519708 -0.18185335 -0.73116815 0.05833818 -0.09480769 0.47318846 1.777784 -0.03784335 0.897963 -0.32880756 0.047122054 -0.6382962 -0.5906228 1.0468903 2.1385722 -0.24488437	Sodium cyanide is a cyanide salt containing equal numbers of sodium cations and cyanide anions. It has a role as an EC 1.15.1.1 (superoxide dismutase) inhibitor. It is a cyanide salt, a one-carbon compound and a sodium salt.
25245853	1.7786392 11.26503 2.138153 -5.031406 2.3667498 -13.896566 -5.504146 8.538392 5.5756526 7.6813107 8.260942 -10.543712 -3.4708414 9.877805 5.565408 -5.072602 2.9179845 -2.3667216 -19.807806 5.0096326 -9.048849 -9.16783 -13.859613 -6.3546085 -9.851855 1.2372216 0.07898768 9.146454 -1.102485 -8.197695 1.5408629 1.0297153 3.4231606 3.8091984 13.143374 2.757832 1.3286184 8.207382 3.1665914 -3.2456603 -6.151443 0.47885916 -2.5641313 -3.159249 -6.834329 1.4517822 4.139884 1.4472394 -0.77753586 7.7518306 10.520963 -3.693954 8.314334 6.38703 9.545456 -3.475375 -1.509134 -1.7368876 -6.061885 -5.763209 3.2189255 -5.5208898 3.4624329 4.278461 -4.3955207 1.4097768 2.6052928 0.7248156 2.3124182 -0.22118434 0.7352633 2.3353765 -9.759182 2.1309512 -2.525715 2.0504043 -10.0166645 7.2707405 2.5528314 1.1770339 -4.1742563 -5.7497926 -0.04081583 3.7929208 0.7258277 0.293124 8.931328 1.4594561 7.369552 -5.569315 -2.7430668 -2.4235783 4.090634 -1.6300288 -2.3569565 -0.60205656 7.451843 0.15482074 0.29297793 -1.0318396 3.5013254 1.3559488 -10.094133 -1.4779205 2.15981 -0.8055184 2.6581893 -0.3425156 4.180974 8.686573 -7.762611 0.17445669 -3.4353044 -3.1759694 10.998145 -4.6179285 -1.9177471 2.0137942 11.071463 9.180133 11.636015 -1.5916452 -13.7419195 0.6911017 7.744015 -12.152078 17.271864 8.09524 -3.1457596 9.350469 3.7661705 1.9769905 -11.586663 11.570687 17.420141 2.8960536 4.609639 -2.9382648 15.542208 11.731919 -1.0107085 -2.4316616 3.1080234 9.060911 13.169216 -11.61082 -4.5056663 13.638707 -14.35425 1.972792 8.112451 0.98956174 -16.215725 1.0433843 -0.5251223 1.3622491 12.140267 10.608464 13.017965 -6.1387053 -8.015426 0.7909385 -11.407899 -5.976716 3.8732674 -7.886797 17.679369 5.801849 -6.745649 -1.2115403 3.825257 2.3404593 9.242065 -5.911873 0.5611017 -2.5697417 7.610183 3.2336564 3.3308437 0.6293729 -2.5755794 0.29345348 -2.8960218 -3.3522651 7.4528003 -2.4802544 0.098253295 -2.7435908 -0.57850015 -3.3767421 9.349752 3.6152873 0.4366907 -0.9716045 -4.034446 2.7268655 -0.46786603 -3.8162858 -0.96112996 -0.26158753 0.025509462 -4.375022 6.4636903 10.1126995 1.9645224 2.772005 1.5659564 -4.549266 7.190547 7.1476583 0.53861797 3.6512668 -0.8334477 3.4741137 -0.51881105 6.293684 3.09103 5.177325 4.5639396 -2.3705685 -0.8035483 -9.702469 -6.3448706 3.1334915 -7.120057 -4.9136233 -0.77689505 -3.2976701 3.4190311 -3.3470168 -3.4396102 5.122753 -0.4315018 -1.4694816 -0.2743951 1.2039167 8.324413 -2.369163 -1.9086921 -4.415596 1.1447629 -4.425907 -4.228228 -3.473236 6.417144 1.9356093 1.1305399 -2.8848615 -1.5599864 -0.66628397 5.783596 3.7496352 4.9440227 -0.09858605 0.3464644 4.5770907 0.12718062 -13.221361 -4.6248903 -3.1065812 -4.9569936 -5.3636017 -0.5084702 3.589076 0.118741915 -0.6232698 2.2616372 3.5720034 2.7703795 -0.19129674 0.05110009 4.246144 6.5425053 -0.46767023 14.281256 4.1149406 3.627924 -5.7403936 1.9539994 4.1086946 0.45694852 -3.129097 -3.2592149 -0.7304884 6.198433 -8.248101 -1.9343036 -5.8661265 5.780531 -1.6205649 6.7211304 1.2810323 8.851499 -2.9672976 2.3731518 -7.469964 -1.9671687 3.547593 1.8865018 3.685636	9-ribosyl-trans-zeatin 5'-phosphate(2-) is a organophosphate oxoanion that is that is AMP(2-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major species at pH 7.3. It derives from an adenosine 5'-monophosphate(2-). It is a conjugate base of a 9-ribosyl-trans-zeatin 5'-monophosphate.
123912	-0.060578536 6.4238186 1.8857634 0.3266402 0.47761193 -11.506038 1.6062579 1.2959884 6.0866513 2.7147872 0.65663236 -3.739488 -5.062008 5.368291 2.1200476 -0.88389367 3.1213923 -3.1364908 -13.199064 7.2757607 -4.077581 -8.005005 -7.0852933 -2.2916236 -5.9637847 1.1602643 0.55453026 3.1424062 0.53759855 -2.461584 0.4550941 0.36524922 2.1685786 4.722128 9.608164 0.6808981 -1.0787721 4.8431177 0.58203995 -1.0346237 -6.538853 2.2337863 -1.8677773 -0.5402695 -3.5394287 1.1464772 0.890786 2.4137895 -0.63750666 8.730358 4.878032 -1.5341923 4.64468 0.7431961 7.791786 -0.3401583 -1.7260746 3.5839698 -2.9927328 -2.5375853 2.1789286 -4.4358664 2.173357 4.787475 -2.5379648 0.41475675 0.95046324 1.8844357 0.17110683 -3.3386803 0.50247306 3.5838413 -5.9421678 2.99121 1.1335869 -2.00793 -8.222801 6.12632 -1.03482 1.0797032 -2.7249446 -4.1437244 -2.5329351 0.6575394 0.8797999 -0.59446555 6.561477 1.2622962 4.2766933 -2.3013866 -0.71584636 -0.9289877 0.6211433 0.30109113 -1.0700308 -1.7592082 6.2074285 1.1327578 1.3564067 -1.5997014 5.515114 1.3303943 -7.536597 -1.0835353 3.4802482 0.97763735 0.252415 1.6911042 2.3868625 2.7173085 -4.8385406 1.379664 2.1334364 -1.0265026 7.5035276 -4.55271 -2.151865 1.3134183 5.067545 3.7759743 5.516778 1.5560613 -9.398017 -0.7325736 2.1540744 -8.423225 7.836751 4.8364534 -6.0238833 4.9795384 0.6780653 2.8011081 -6.2052245 7.4996724 12.154251 1.6305785 5.544188 -1.5128957 8.450363 7.0326653 -3.331902 0.53797746 1.6341951 2.4583137 11.830389 -4.510559 -4.428251 9.16866 -7.483458 2.3467398 6.66568 1.6818401 -7.219348 0.97155064 -0.7871419 4.1913652 9.969633 6.066877 9.916966 -3.1988587 -7.7604523 1.3418989 -6.0548224 -0.6854797 2.6662512 -2.3544188 15.170297 2.8251314 -5.125706 -0.5739787 4.737621 6.640405 5.0186796 -2.1091204 -1.6215798 0.3761278 7.7293706 5.1972103 0.479311 0.565998 -5.1601973 0.49501646 -5.063559 -0.26523188 2.2698088 -1.6458498 3.2438874 -4.527717 0.9057274 -1.4226816 3.9102762 4.015563 2.1680286 1.6738828 -0.62005854 4.884511 1.9260676 0.28772587 -1.3048955 0.19918144 -1.0182214 -1.2808217 4.7135153 6.3885546 3.5149806 0.75199133 -1.5126028 0.85781854 1.5699838 6.020206 2.0323403 -0.23729809 -4.2632494 -1.3055801 -2.2540052 3.2469242 -1.5476006 2.1585698 4.4184256 -3.070828 -3.0257492 -2.3233254 0.033639923 5.317579 -1.5265296 -6.005395 -4.744499 1.177385 1.832887 0.62014884 0.3863098 2.029282 0.55556506 2.2034261 -2.2675443 -0.4674781 6.3055205 -1.0908984 -6.1405883 -3.1654627 -1.8871557 -1.0261698 -1.2393943 -0.7302478 5.674028 0.83899266 -1.086922 -3.3526635 0.068203054 -1.4352468 2.135474 1.5005082 -2.8906157 2.5927074 3.663212 4.7192116 -0.53406346 -8.161195 -3.3026242 2.2362242 -4.1558895 -2.7095206 1.4794221 0.15997612 1.8127211 -2.498533 4.7771344 0.5047973 3.451714 -1.4620365 0.21885298 1.8521 1.2434947 -2.4961898 8.095618 8.218414 -1.0677845 -5.6332564 2.3888216 2.8271308 2.372294 -2.8079612 -0.90364933 -0.68088055 4.3892775 -5.647813 -1.690832 -2.8282669 5.2720537 1.0281955 1.4942025 -4.1644216 7.8034 -1.351079 1.5635862 -6.3610473 -1.8916018 -0.4019963 4.785121 3.0386138	Alpha-D-galactose 1-phosphate is a D-galactopyranose 1-phosphate having alpha-configuration at the anomeric centre. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-galactopyranose 1-phosphate and an alpha-D-hexose 1-phosphate. It derives from an alpha-D-galactose. It is a conjugate acid of an alpha-D-galactose 1-phosphate(2-).
70678776	0.39206842 3.6032815 -0.00953719 -4.5190063 2.185378 -4.5290995 -1.695694 4.7114773 -3.2211292 2.112574 2.950965 -6.4874716 -0.85187054 -2.455446 -2.7702188 -2.8015325 -2.7694926 -0.049009383 -6.724356 1.8764709 -6.0249896 -5.2010727 -3.8845322 -6.9437885 -1.5711238 4.8814006 1.8925365 2.8416724 -2.9265196 -4.7934823 0.09988539 -3.502888 -0.070610434 4.0981812 3.2273607 3.0959246 -2.3998635 5.842983 -1.5056186 5.7938104 -2.8481753 -3.7605286 -1.5590384 -0.5749005 -6.1221905 1.1918862 -1.4201046 2.1080065 -2.2114794 5.039519 3.0829778 1.9074258 1.3768846 2.5880756 2.4960556 -2.2059052 4.243234 0.21873826 -0.61986494 -3.37787 -1.0717185 -3.4359713 5.2961907 4.5304947 0.3995151 1.1463281 2.3937578 0.48760158 -0.37688679 0.6966115 1.6972432 2.8527079 -4.701026 1.6337587 -3.3383152 0.25254247 -1.2370647 2.0182312 1.460536 4.1237507 -5.916808 -2.7738295 -0.9597207 3.2367344 2.3578482 -2.4807756 1.7080051 3.856241 6.1672335 -0.6563543 -1.2022463 1.9319832 -0.5904215 1.133953 -1.3442035 1.1945736 -0.1200929 -1.3873088 -0.10814877 3.954813 3.801426 2.5375032 -3.1778243 -2.2653372 -2.0127559 -0.35042053 0.022620335 0.777991 0.7221629 4.114515 -3.7163458 -1.2612219 -5.050213 0.095826484 3.244484 -1.9269414 1.1867816 1.202489 2.1398911 4.9411974 4.2532053 0.9102305 -5.9142623 -0.26996097 0.03360413 -5.009848 4.857752 6.164988 -1.248542 1.9901527 7.6449766 -2.174558 -2.313591 3.3744884 4.3356133 -1.9561542 -0.96712166 0.72637206 9.24273 -0.5253736 -2.3461351 -0.86899644 1.2785244 5.080519 6.2863054 -7.74315 -2.6217127 6.4357195 -5.0422177 1.8565311 2.5277529 0.98894507 -3.5585778 1.7692851 -1.997373 1.8977244 6.972644 4.743313 4.976305 -0.95504826 -4.876687 0.30335546 -3.1133063 -5.291608 4.3045297 -3.436136 5.626591 2.9510515 -2.2539883 1.8894521 -0.37474155 3.6532032 0.6540588 -1.5613569 -0.16212909 -1.8129253 8.150895 4.153215 -7.02837 -9.942984 3.5735419 -0.69227856 -4.134516 0.23895572 4.995187 3.2295887 -0.539553 -0.3620495 3.801048 4.105158 3.996125 7.0041103 -1.1129483 -1.435255 -3.23948 2.5597606 0.25768414 3.3071775 1.9802091 -1.8000746 -4.4009275 -2.2625606 2.5636675 2.788465 1.2511026 -3.3116207 0.5768096 0.8162281 1.5947237 1.9180353 -0.5144407 0.72458166 0.5858249 -2.6362903 0.41627845 1.067901 -4.440244 -1.1209934 2.8223135 -0.71452117 -0.29379988 2.2263904 -2.100047 3.470134 -10.062915 -0.8328109 -3.2099564 0.62661517 -3.9299765 3.6563506 -1.791705 3.220414 -4.174289 -3.1825325 2.574663 0.48277178 6.0457306 -0.45953256 -0.09078297 -0.33727646 1.6279776 0.30061918 1.1082703 -1.1468935 4.40204 -0.70759726 -0.46924466 -0.92930704 -1.8264161 3.2809267 5.3047714 1.8569397 -0.32265148 3.4104817 -2.510594 -1.1246945 4.7295413 -6.15838 -0.16399866 -0.62983733 1.9288989 -4.1542993 0.44820604 -1.3318434 3.8029172 1.3288126 3.763183 0.28970876 5.669943 -2.3455575 -2.355912 0.5249182 1.8927256 1.4988725 5.2181163 2.4094224 -0.10439819 -2.3697224 0.7406151 -1.0217559 -3.1937156 -3.012938 -1.7294145 -1.2469788 7.379539 -1.2589825 0.49568433 1.4587522 3.4631727 -0.6431248 6.790302 0.006503254 4.239562 -2.3532238 -0.17457303 -7.093584 1.2504703 1.2846675 2.8050036 3.2671103	Hypusinate is a L-alpha-amino acid anion obtained by the deprotonation of the carboxy group of hypusine. It is a conjugate base of a hypusine.
6849	-0.16071542 5.547046 -0.69719106 -1.9171177 1.2973987 -6.351145 -5.697847 3.201232 -2.8974433 2.489818 5.3378577 -3.5862281 0.6021654 3.444798 2.676376 -1.653013 -0.039196122 0.70556504 -5.0872416 2.7980714 -4.469368 -1.7922931 0.33655545 -3.789081 -0.41124824 -0.93517935 -1.4974525 3.6257806 -1.4497784 -2.973034 -2.8374734 -2.012635 2.0925136 0.7777292 -0.9445622 3.6669488 1.5680453 2.5156615 0.27071297 1.6321031 -2.4609947 0.3444585 1.6427301 -1.5319874 -1.153541 -0.053244058 6.24939 -2.847003 -2.4477699 0.099117406 5.3006954 -0.2401445 2.0614316 2.6435313 -1.6184512 -1.9609526 -1.351051 -3.360682 -4.988823 0.8955459 0.6223036 1.2110891 -0.3469286 -0.6783407 -0.2594676 2.7310138 -0.14677928 1.1003594 -1.2112348 1.3042004 -0.184789 0.04622285 0.3041268 1.5509892 -1.304218 -2.2797208 -1.1222918 3.49443 5.369975 2.7892654 1.5536368 -3.8851252 -0.08483074 -0.85319155 -1.1416698 -2.1112738 0.6569342 -1.2064911 3.1955032 0.85100234 -0.37471607 -4.174179 -0.62420595 1.1625714 -0.38777214 1.2666088 0.6509721 -1.4785693 -4.813203 0.1712113 -3.2860167 -0.51150966 -2.2623873 -1.5843929 0.055979848 -0.016125724 0.99688405 -4.574187 3.380939 -0.72132313 -3.6233537 -2.8242445 -2.3669646 -0.8529103 3.9191794 -2.6195092 0.08155075 -0.00012203306 0.53381205 3.8370864 1.6310287 -0.6752624 -4.334206 -3.4313695 6.4915147 -3.3382223 1.8732815 4.269216 0.18009952 0.21956629 1.4266231 -1.5611751 -4.528554 0.9189832 2.09804 3.0081987 -1.2265724 -6.902926 0.17201641 2.4100451 0.5798784 -0.2686261 -0.48544648 3.7117379 7.355451 -2.1432607 0.106372565 2.980971 -3.0102074 0.67813194 6.621766 -4.330637 -6.991081 -0.36308676 -0.3779287 0.4323044 1.8083229 -0.78722763 -0.7637434 -3.563896 -0.8311275 -0.507399 -3.6293468 -0.996662 3.076286 -1.6929616 6.1734223 2.9625175 -3.850628 -4.447794 0.82043904 -0.67062795 4.3957767 -2.2645504 4.4365864 -2.6576438 5.1837106 0.168037 -4.7668247 0.35959896 5.406833 -0.16890346 -4.207186 -1.1624401 1.391082 1.5855063 -5.817584 2.4907525 -1.8323321 -0.50285715 5.515168 -0.53680456 -1.4408898 -2.6205719 -6.6055093 -1.6767997 2.8949304 -0.31268847 -2.048769 -1.099314 -1.0161797 -7.457031 2.4297554 2.2592497 0.68117225 0.51941884 1.5469234 -1.714532 4.9724364 3.508369 -1.8933346 5.500469 -0.0010456145 2.7085958 3.1063588 -0.47956997 -1.81366 1.1219534 -1.4873523 -2.1612644 1.839298 -5.495178 -4.058398 -3.9539733 -3.540999 -0.39197022 7.7577543 -3.0167549 1.8135064 -3.6497734 1.3022573 7.1761007 2.299782 -0.20275909 -1.020361 -0.057204403 -3.539195 1.2098591 2.3310866 -0.049530327 1.1660095 -4.306457 -3.0002673 0.62604165 -0.13455041 -1.6046176 3.9878173 0.34326553 -4.6609635 3.0015807 0.4441278 5.464448 4.7827687 -2.6009212 -4.8476744 -1.3327544 3.4821036 -3.6069565 0.88928354 -6.070214 0.25681615 -1.7271798 -2.6365502 3.118637 -4.3566537 -1.5049536 -2.1667783 1.526671 1.6243619 4.1210585 2.5607376 -0.3796966 3.0903068 6.830664 8.315018 -3.296899 4.307768 3.1162314 1.0485618 -0.9559933 -5.4671907 -5.6270647 -3.98185 4.4464746 2.642545 -1.957286 3.5844004 -0.9672564 2.3264847 -0.6512191 3.534078 2.3144405 3.4613082 -2.7549443 3.6529996 -1.0369833 0.42213053 -0.11325941 1.4050643 2.3101203	1-nitronaphthalene is a mononitronaphthalene substituted by a nitro group at position 1. It has a role as an environmental contaminant and a mouse metabolite.
56599863	5.8634343 4.720007 -1.9751428 -2.830507 -6.9715014 -4.9797883 -6.3754463 -1.766121 4.7912536 10.577759 8.950791 -10.2714405 -3.2206469 16.877197 5.8903174 0.54070914 14.678377 -4.877317 -11.6958475 5.3081107 -6.4948173 -15.791014 -8.964568 0.6881865 -11.219482 4.591366 -1.0020492 19.075743 -0.92307 -10.197424 2.261778 2.0791533 -3.0911608 7.895989 14.133867 0.59575284 -2.1969326 4.6816645 -8.845348 0.43903738 -6.965625 4.5391536 17.933308 -5.453203 -3.7617724 -3.7020385 2.6839774 -1.0830622 -1.0804715 6.142893 7.6697617 -8.466808 7.5178356 -0.17587033 3.1041188 11.198055 0.21502608 9.440808 -1.2346927 -1.203218 9.932006 -10.884435 -4.0828514 16.97022 -6.200568 -6.169981 4.064116 7.2734556 0.5035726 -4.7933025 -8.095746 2.411461 -11.739087 -2.7693982 5.818349 -5.9236026 -0.5316403 13.036794 5.460065 7.069001 -2.0614688 -1.1510018 -0.6138217 9.957053 2.9656687 -6.8988433 4.9933586 -6.9335575 14.525716 -4.501082 4.019244 -3.4125237 -4.075902 1.9277177 -0.34619558 8.134714 0.76696265 6.616497 -8.43694 -4.56332 0.6305181 -13.973538 -7.3978405 2.4772215 7.7037168 6.9041867 -8.600554 -10.976818 -4.4334526 9.248427 -11.088277 5.344494 2.5468848 -2.469 8.766864 -6.32795 0.59401417 -2.8324683 7.438598 11.347454 5.3382063 4.385432 -4.4972854 -1.9345406 11.075592 -15.042435 12.000848 3.3651366 -5.969163 9.789319 2.8932462 1.8741271 -12.027807 1.6763375 11.646586 6.1345115 3.4287803 3.9362683 11.973335 10.158412 -9.186166 0.85431165 -0.25772902 4.3182864 2.9259017 -10.044973 -9.3077135 4.6271796 -6.465254 -1.1163688 -5.5924554 -5.4429646 -11.203638 4.5896792 6.4265556 -2.6671336 5.7892027 6.603019 9.263638 -6.2795615 -4.5901575 2.79884 -6.1682634 -4.843015 -14.71207 2.123266 11.518107 3.2730458 -8.140659 -5.976165 3.296077 8.355216 0.040076584 2.7651124 -3.4539127 -5.025458 -1.8438762 9.9736805 -2.9665196 2.343014 -5.6457453 6.4348683 -9.0017805 -2.144008 6.9700055 -0.09701761 -8.445488 3.624732 2.9499397 2.8159478 9.119839 6.7548285 4.571983 -8.779615 6.7243443 0.3379786 8.894121 -1.6048439 2.4580874 4.153582 4.326513 2.1350112 7.459057 11.754727 3.3787317 5.6970806 8.083753 -2.8386068 4.7629924 6.700886 1.6911844 -0.6211815 -10.413144 -8.006224 1.7570114 2.7200263 1.4560587 -0.8380146 1.2282953 1.11189 6.307508 -8.946501 -5.968397 -0.3149476 0.096235946 -12.247132 -3.2336078 3.4070039 2.878629 7.4757204 1.363155 3.1945856 5.185066 -6.0200005 4.107554 3.662957 5.9841857 -0.8443501 -2.0057807 -13.657606 -8.120457 2.4698913 -5.9151974 4.1645613 -6.9746523 -1.8922157 -1.8585452 6.927281 -4.357011 -8.850957 1.76715 2.6977644 -4.5171137 0.9269868 1.048214 10.898156 6.3270826 -4.0941606 3.1633887 1.4094523 -10.402598 2.5145557 -8.2804575 2.2547562 -4.25971 -5.3884315 4.689743 -0.888196 5.234659 -3.503787 1.6654059 -2.102815 -4.829017 12.6639385 9.100078 -1.5237219 -0.21110038 3.8688214 -2.0492842 -7.399524 -12.950279 -2.8033063 0.34053037 2.3716726 0.7677841 -8.013663 -14.91138 0.7103315 11.767824 4.9606376 6.46 -1.3526723 17.858755 3.6112096 -7.8322916 -17.331358 1.5934014 -3.312018 2.5342267 7.2987638	Rubiyunnanol A is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid and a diol.
688447	-1.38243 5.630376 0.3461721 -4.6066175 1.9214894 -4.378348 -4.6507387 4.870739 -0.053623766 3.3595655 3.3027256 -6.580063 0.7481122 5.1641355 3.237884 -1.1964997 -0.6285305 -0.044367205 -9.351049 2.9034355 -6.7449484 -2.290071 -5.6367574 -4.8939056 -4.2131724 1.1667763 0.3837945 5.2941556 -1.3806155 -3.9291258 1.8440244 -0.33394688 0.6689813 2.8922975 5.28495 3.3985624 0.6839578 3.9144752 1.486591 -0.7596866 -0.54825205 -1.9489467 -3.0998573 -2.270008 -4.5012226 -1.3615433 2.8792703 1.175698 0.6431864 5.146156 3.0344694 -0.44388217 3.0729918 3.257641 2.074438 -3.9339657 1.8611155 -1.6375092 -2.7893484 -3.5415552 -2.1568122 -2.369203 3.7792156 2.6747484 -2.2861266 -0.03742315 0.40756416 1.181651 -0.83123535 1.7010001 -1.4890832 1.1097093 -4.7276425 -1.3278607 -2.2036357 1.9522316 -3.7804506 3.7747207 2.9800465 4.263813 -1.5922642 -0.4396993 1.999948 4.200927 -0.47277448 0.85705876 4.174036 -0.5209681 5.637981 -3.4414508 -2.4019113 -2.365523 0.7595477 -1.3762736 0.52722913 1.7538203 -0.39313224 0.41838104 -2.450882 0.38574833 -0.8544103 0.5109158 -3.7195003 -1.333692 2.0391128 -1.4362602 1.5323155 0.8751084 0.24616559 4.3976274 -3.326733 -2.5784311 -3.9809651 -2.7155423 4.811551 -3.2794669 1.7173585 3.29512 4.5425158 6.381497 4.8978357 -0.0867701 -7.6665816 0.5310946 5.0128846 -3.662471 9.0025015 3.906337 -0.25258645 3.4641633 5.8395123 0.0038296431 -6.66077 4.2745156 7.3768854 0.7172944 -1.6048357 -3.5823772 8.761298 5.842517 -1.5321225 -2.1297553 1.349813 7.0964165 4.656613 -6.936005 -2.1427996 4.6683283 -8.922559 1.3448222 3.6466074 0.4939746 -9.619664 1.9869254 -0.6544643 -3.219767 5.557267 3.2476945 5.2103353 -4.7188783 -1.3924651 0.31760204 -5.3836145 -4.053804 3.2249193 -5.1127505 5.957399 2.3062122 -0.49848926 0.057566598 -1.4609379 -1.1274685 3.9625764 -3.42339 1.6354551 -2.0416758 2.0740204 1.0901294 -2.3469005 -3.085692 3.1829524 -2.234563 0.8403778 -0.33921742 6.8570347 -0.5540016 -0.9985513 2.2522275 -0.27290565 0.06544033 8.5080185 2.5154836 -3.1190116 -2.7889035 -2.5835533 -0.6507548 -1.8448762 -1.572757 0.61273885 -2.186408 3.3565218 -3.932447 4.238186 4.181777 -0.9723077 1.629726 1.0847949 -2.1727073 5.347199 3.3732185 -0.039009005 4.6999655 2.983783 3.4070606 2.2865832 4.381615 0.22735158 4.546553 0.27463338 -1.2151655 0.8983823 -7.3140845 -4.263476 0.6129904 -6.6840987 -0.56960887 2.3660705 -2.5886152 1.745086 -2.0780807 -3.2941322 3.135899 -0.9905411 -3.4185517 1.9486712 1.0531217 2.6547832 0.009983126 2.1583612 -0.34582812 1.0818824 -3.3711514 -1.5556833 -1.69693 3.562222 0.7527796 1.0204132 -1.1682028 -0.9831467 0.75193906 4.498504 1.7727547 4.242352 0.24836592 -3.2039409 -0.6472227 2.5403786 -7.157956 -0.33883715 -2.397354 -2.2188394 -3.015951 -2.7201998 3.546051 -1.8185055 1.4335431 0.8772757 2.1475387 2.3344052 0.39319378 0.22037527 1.2291067 1.4630815 2.8711221 9.189981 -2.6634576 3.484247 0.079429574 0.4984248 -1.2508163 -1.8947792 -1.4869335 -1.0916728 1.9614755 4.2981143 -3.7745192 -0.61567205 -0.7930256 2.5860202 -3.4570696 4.673049 1.4097819 2.812386 -3.3356218 -0.20233893 -4.455982 0.38202906 1.9663866 0.6640646 1.0407107	Dihydrozeatin is a 6-alkylaminopurine that is 7H-purin-6-amine where one of the hydrogens of the amino group is replaced by a 4-hydroxy-3-methylbutyl group. It is an intermediate in the zeatin biosynthesis. It has a role as a cytokinin and a plant metabolite.
984170	-1.191281 4.066678 -3.0994842 -3.3185318 1.5691347 -3.9074779 -7.954817 3.265046 -2.251953 0.51222026 7.573992 -8.990112 1.5225186 14.381306 6.173704 -1.1783893 5.8395896 2.2876098 -11.565754 5.7103963 -3.8728113 -5.809845 -1.1897895 -6.2759094 0.00010561943 -0.37829548 -2.1474655 9.2979965 -2.500573 -2.9635081 2.389105 -1.2569207 5.093072 6.3035293 2.3725805 5.3160806 0.85151005 4.145283 -0.23946896 -4.9444327 -2.564321 0.7661048 1.4689173 -6.856352 1.5856829 -3.6952481 10.478933 -5.4211044 2.6070025 6.614887 6.522437 -2.579911 5.1209497 5.2090025 -2.1773586 1.6357577 -6.095581 -3.9731421 -5.308122 -1.3267742 -1.7766294 -3.7482145 -2.2728837 4.7644806 -0.068074524 -1.4733204 0.52649623 3.0543332 -2.5114837 3.9999592 2.6625094 -1.3701023 -0.29694295 -2.433756 -1.5944021 -2.1388364 -6.5782175 13.042854 11.234907 7.895426 1.4173778 -3.6075935 2.7659655 2.2012236 -0.022400014 -1.3611921 1.9219035 -5.287004 13.246674 -5.3809443 -3.7077744 -5.08885 -1.1720941 -2.2997522 0.101599194 3.7881975 0.055122368 1.5404782 -4.860883 1.4705557 -0.2622422 -10.00575 -8.9921055 -3.8825493 7.1931415 2.4066968 0.561799 -3.9878767 2.154473 1.2914094 -3.899795 -2.5214877 -3.3727126 -2.366095 9.687928 -5.855341 1.3961238 -0.76173115 3.8577 8.963321 4.396868 0.49708065 -6.6090326 -0.73817414 10.005965 -8.905238 7.728037 5.378329 -2.0806277 3.8331218 3.9179766 0.9731075 -11.25511 0.6708756 12.510628 6.9917917 0.013897359 -4.0540814 5.5379386 10.454474 -3.211984 -1.3939639 -2.122869 5.4778934 7.6013737 -7.3950686 -3.0219488 1.137865 -9.872217 1.5344081 7.1793246 -2.748849 -16.354637 2.8066142 -3.3147979 -0.32334292 6.7867284 1.0140362 -0.27060983 -9.8421755 -2.5525458 0.10782693 -4.4438624 -4.0320396 8.350252 -4.2172656 9.95237 5.4849706 -1.2450436 -4.249855 -1.9704562 1.5636191 7.3934307 -3.3017213 1.0400636 -2.1818738 3.2312102 2.521943 -2.71311 4.266034 5.06056 -1.1779064 -7.7837844 -3.537672 5.4779224 -2.2668142 -6.35867 4.6520243 -0.15939651 2.0246863 7.2325463 -1.0264721 -0.7872978 0.15288281 -6.9293075 -2.7109337 3.4092543 -3.5957217 -0.9616181 -0.99414206 4.108659 -8.667131 2.397474 3.2955773 -1.1989218 2.350906 -1.0489311 -2.9989457 5.5588827 3.1956117 -0.51212454 8.816498 3.0005605 -0.66881156 6.6592245 1.8193207 0.078976095 3.264713 -3.8170738 -2.7705493 3.8215752 -10.65205 -7.773603 -3.596904 -7.5122056 -2.2683086 7.683101 -6.1802173 3.5781121 -6.783594 2.0410066 7.8001943 5.3712296 -3.9051335 -1.734361 1.2478292 -2.3416023 2.7508304 1.7006532 -2.010392 1.4579122 -9.702124 -8.118234 1.0979664 0.9606333 -4.317004 6.485084 0.7657218 -4.915255 0.83175445 3.5906086 6.7491407 6.742078 0.5922645 -4.5203886 -1.0515546 4.888345 -6.5591283 -0.26913887 -10.16545 -0.75190943 -5.7480664 -8.678569 5.362307 -9.948583 0.27864522 -1.9649944 0.2601655 1.444328 6.741464 2.5080523 -2.9929533 0.9247732 10.226725 11.616676 -6.7270613 4.2446356 5.541137 0.333968 -2.276725 -11.224464 -7.8587523 -5.815232 10.034209 6.6158843 -6.7336082 2.414762 -1.7450575 8.004409 0.012069076 0.4506955 1.7900162 8.127365 -3.1941001 3.2422717 -6.980282 2.5453186 -0.802446 -0.051430076 6.2980175	CCT-018159 is a member of the class of pyrazoles that is 1H-pyrazole carrying 1,4-benzodioxane-6-yl and 5-ethyl-2,4-dihydroxyphenyl substituents at positions 4 and 5 respectively. It has a role as a Hsp90 inhibitor, an antineoplastic agent and an apoptosis inducer. It is a benzodioxine, a member of pyrazoles and a member of resorcinols.
24892856	-1.7167623 25.911194 0.10394255 -22.013418 3.288093 -35.357327 -25.659397 17.238178 -39.572918 21.418518 26.04218 -22.030958 7.502381 0.60818744 8.417299 -21.150974 -1.8240031 2.6585507 -28.048014 15.729906 -33.14016 -8.870874 -1.9296061 -33.575462 1.1106052 5.045712 0.9663054 21.028301 -5.5191073 -35.84424 -13.037982 -16.439339 -3.8496337 13.716204 4.0541472 20.275902 7.5332847 24.679127 -0.6846544 23.323114 -20.597683 -2.3690522 11.418934 -9.687848 -21.668016 -2.335049 21.971449 -11.564386 -13.86089 12.126272 38.95964 7.0316944 15.977375 14.305822 -1.5228145 -9.59179 2.0457995 -19.394926 -24.880812 4.376324 0.29391056 -5.6008854 5.975993 15.738787 -4.504055 23.432367 -1.1857545 -6.9742804 -3.3563042 5.674629 -0.7852695 15.096362 -23.144407 6.7256527 -16.282242 -4.147323 -10.357432 12.526686 13.171672 23.461578 -0.24335405 -13.475376 0.42872214 9.247809 -4.5124354 -15.708946 11.126421 0.94625175 26.538385 4.936928 2.4879894 -16.155533 -6.0715127 10.770245 -2.941206 11.670474 -5.3782606 -5.3186526 -22.011116 0.81324434 -8.37288 -5.497254 -18.578152 -13.406145 -3.9492524 2.4694097 -2.282423 -16.97174 2.5148954 13.5006485 -17.095474 -21.515093 -29.565996 -9.656468 18.146557 -11.756063 18.292404 17.202238 2.702059 24.135822 16.39825 -6.597519 -19.282644 -9.021059 31.051094 -32.802273 24.42649 34.339 8.817388 2.3367789 41.0646 -3.9286313 -35.200455 16.86541 19.66855 11.00499 -10.093246 -26.495462 15.245232 2.6451821 -13.305888 1.1161646 1.772776 18.90988 45.573887 -30.98359 1.0619439 7.349909 -15.911124 8.54855 32.8593 -27.541883 -46.871094 8.128089 -4.1747637 -9.343788 16.379164 -4.064888 13.857594 -25.005169 -16.651445 -0.38630393 -20.33347 -17.090117 17.883251 -15.150485 44.319878 22.708555 -21.491821 -2.6325219 -2.2253916 0.9698684 19.954023 9.325657 17.542995 -22.742298 32.21837 11.338106 -40.33748 -26.499516 41.579372 3.9220665 -26.923475 5.734235 17.939156 6.8235536 -36.126183 19.360863 -3.734848 10.199757 33.33763 9.302477 -3.908017 -13.070744 -23.416143 -11.181581 22.56751 11.380476 -1.2128832 -1.1084341 -7.284134 -40.049534 8.93816 17.999702 3.18216 -3.414076 13.91345 -0.40257967 24.366209 19.588524 -7.965025 25.687967 13.706557 3.3235154 25.548792 2.135912 -25.496738 2.6836658 5.12616 -12.77213 5.4759526 -19.885042 -29.09397 -4.8461876 -45.066925 6.2527304 19.031404 -2.6567037 -7.766141 -0.93766767 8.299604 34.183464 -2.7373245 -9.766678 1.2198883 2.9618773 -2.9258766 -5.236264 1.3564538 -1.7563255 3.6071353 -10.876685 -10.092892 -3.5783668 -3.7397025 -14.102948 12.199575 -1.1424496 -30.572435 14.081622 17.706495 24.778564 14.335172 3.7891889 -16.909443 -3.4715247 23.3531 -14.539841 1.3833694 -21.01394 2.9562666 -10.607261 -14.728214 3.5051425 -13.085096 1.0400062 -8.227356 2.7594326 16.580656 14.416619 2.7402077 -9.496943 18.137693 32.147312 40.108402 -16.406738 8.023632 14.427265 3.5976627 -9.627225 -33.113625 -27.230318 -18.158209 22.834686 21.385317 1.4812235 27.835253 -11.99178 15.988653 -1.7111925 26.454046 9.734072 23.814772 -18.279825 6.6463065 -23.695427 4.7332163 5.968482 13.980176 16.445986	Bumadizone calcium hemihydrate is a hydrate that is the hemihydrate form of bumadizone calcium. Used for treatment of rheumatoid arthritis. It has a role as an antipyretic and a non-steroidal anti-inflammatory drug. It contains a bumadizone calcium.
70678530	-4.871244 9.836175 0.19557068 2.8440843 2.775978 -38.70822 1.2722677 1.8892633 16.54114 7.665561 5.643832 -10.900085 -15.760623 11.136587 13.754258 -9.510375 3.0862052 -11.356523 -38.371452 20.92661 -17.514318 -20.69112 -12.969272 -9.677154 -11.4482 0.71933126 0.78047526 10.93988 -7.523923 -4.863648 -2.4534056 -0.21146604 3.102581 20.088793 20.638214 4.9575577 -10.548404 17.732224 0.12213714 -3.1926754 -14.406182 7.050955 2.0481665 7.1890807 -9.400478 -1.4136474 4.355715 2.9653163 -6.0894036 32.36608 8.786243 2.2198744 19.063837 8.073895 15.929376 8.5492325 -13.6931715 14.958445 -8.565877 -7.344923 10.3954 -10.103971 -0.21682784 7.9337296 -16.730993 1.2460433 7.6664853 7.8055577 3.1695573 -6.7275753 5.3580494 2.4130416 -10.454389 4.3047414 -2.2319682 -14.961246 -28.113688 22.522596 6.9347005 13.289727 -7.3739524 -13.524611 -7.194628 8.303388 6.190907 -6.07974 0.96627724 7.5798345 14.102455 -3.6068087 -0.7847736 -2.9389591 -8.441194 8.334418 -2.448078 -6.6049585 20.749727 -3.8318553 -1.3884115 -0.45628178 3.2537303 1.1416532 -23.310526 3.7093966 14.2764015 4.767399 -6.417871 -4.1752963 4.2072463 5.9418945 -23.337717 8.849857 7.9229994 -5.347985 18.806898 -10.174965 -2.766646 10.307311 10.490953 21.03033 17.57669 4.8157706 -20.422127 -15.469062 14.798722 -24.265387 28.653893 6.1381836 -16.52452 12.056665 3.1536481 0.96732336 -12.503569 25.954342 27.290573 4.5165973 15.331401 -8.193697 18.77782 18.43197 -14.928524 -2.4058566 4.6009903 3.1666985 37.250504 -7.81078 -15.523316 24.516663 -13.689541 0.7939878 17.264723 -2.4290447 -1.0083927 -2.7570744 -0.3981279 11.785853 26.404755 8.655109 25.441452 -3.7012544 -22.848047 1.1567683 -17.05303 7.1070457 6.9736643 -6.2390018 40.15594 7.9649415 -19.797401 -5.0030165 17.744612 16.208738 14.781051 -3.0669155 -5.146849 4.643581 23.552132 22.270903 -4.5098696 -4.250649 -14.8229885 14.077875 -16.22043 0.4992474 5.1859446 2.6419837 4.884003 -10.209715 9.474927 -0.5962786 13.141228 12.043412 10.668814 13.965086 0.22078902 3.2558632 10.933616 2.2508771 -0.09770849 -0.1709056 -5.4888906 -13.281557 16.448412 23.380278 10.1598015 4.5346847 -3.3151712 4.1972775 2.2729506 17.62067 -3.6020925 -3.5131478 -12.762915 -3.7907553 -1.3664607 11.63667 -1.4828472 -5.651334 1.0031865 -10.00442 -10.043942 -3.7691627 -7.5702276 14.811681 -4.770517 -19.873814 -12.814617 10.366357 9.228173 9.597709 0.27735507 13.56506 4.405783 5.9706397 -3.3549967 2.5844133 19.4567 -0.12054388 -24.852844 -9.629716 -4.206577 -4.5485463 -2.3419807 0.7617207 5.2705827 3.2701297 11.227759 -15.068385 -6.913273 -5.818271 3.2278588 8.049965 -6.300533 8.767369 1.755895 10.677894 1.691917 -22.83211 -6.301753 5.18896 -7.25156 -9.533785 7.5611672 0.75403214 1.5639049 -13.819373 8.839863 11.041882 10.5923605 3.3207717 1.8533388 -2.188084 0.8227653 9.378497 26.560507 15.417187 -1.0690405 -12.686587 14.828516 4.126152 -4.4634967 -6.7654757 1.9423292 8.264423 22.69323 -19.52131 -0.5786823 -5.8335876 23.192236 6.288497 16.529469 -17.040302 28.099327 -4.9326634 2.9055347 -20.379671 -5.6017447 -6.7695575 17.778696 6.0369053	Heparan sulfate alpha-D-glucosaminide 3-sulfate is a heparan sulfate having an 3-O-sulfo-alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit. It has a role as a mouse metabolite. It is a heparan alpha-D-glucosaminide and a member of heparan sulfates. It is a conjugate acid of a heparan sulfate alpha-D-glucosaminide 3-sulfate polyanion.
21140178	-0.20700943 3.169159 0.5643092 -2.0226066 -1.5849459 -4.1114435 -0.77194345 1.3637596 -1.7456365 2.1513448 2.6424012 -2.666176 -0.41928047 -0.12972659 -0.24154529 -0.75219595 1.4266955 0.16918898 -5.040921 2.1328647 -2.172718 -3.38973 -0.97113264 -2.8780644 -2.0500903 0.13018736 2.132616 3.5358474 -1.1287097 -2.308611 -0.17440091 -2.3700562 -1.5004814 2.0189574 3.4935925 3.2535334 -0.14535442 2.853951 -0.27390707 2.247459 -0.8775669 -0.42085826 -0.13025066 -0.43443012 -2.4721417 0.8941785 0.13403237 1.0037235 -1.1657171 3.003484 2.619285 1.1946412 1.5787821 0.40997255 1.1662564 -0.21460462 0.13494614 0.88315827 -0.16538903 -1.3264208 0.45169145 -2.1454794 1.7154382 2.5757031 -1.4463083 1.0108253 2.2194035 0.6724847 1.2444017 -0.8553269 1.0323501 2.4288554 -1.8715773 0.93478304 -1.3443135 -0.13452812 -2.3101215 1.9020035 0.8824394 2.2991948 -3.124295 -1.8050025 0.13747412 1.7376449 1.6643252 -2.0880203 0.4119011 0.97723305 3.447028 -0.39436376 -0.10039969 0.6736357 0.038937405 1.3318511 -0.34363365 1.0032972 0.019248558 -0.35631683 -1.2487867 -0.61250865 1.9035088 -0.433531 -2.3749204 -2.694502 -0.87374544 -0.4577052 -2.2008355 1.1280956 0.63653725 1.314979 -2.3061638 -1.247864 -3.0820432 -0.75217885 1.0613708 -0.83748895 -1.1709526 2.666664 0.98598504 2.2182312 1.8404374 0.77137476 -1.573489 -1.0757939 0.66313744 -2.8807778 3.6873088 3.6376822 -1.9392211 0.9037702 2.607194 0.30606622 -2.7843113 2.0878792 2.5828125 -1.008071 -0.30838105 -0.244061 5.4814396 1.0883067 -1.5970659 -0.44469526 -0.29276672 2.7965827 4.036275 -4.5496807 -0.76867753 2.726852 -1.4662824 0.40523776 0.7471461 0.058507644 -3.5495243 0.31057388 0.57706606 0.53849536 2.8195817 2.3218603 3.9638135 -1.0948409 -3.759382 1.5631456 0.072281405 -2.027248 1.4810894 -0.95533884 3.699274 1.2993437 -1.9946862 1.1704838 0.011677384 3.358399 1.2259893 -0.2301257 -1.1447074 0.4719665 4.0893674 2.876321 -1.8018243 -3.3619971 0.61377627 -1.0336602 -3.5717356 0.6620426 1.3636273 0.099822655 -1.7433195 0.4612507 1.4439557 1.246871 2.5718365 3.653839 0.93302697 -0.16849236 -0.1063305 1.519956 2.5582569 0.6599995 0.5985635 0.17782274 -1.2411922 -0.5639879 1.4140267 1.7832569 1.3586571 -0.5987579 0.28642982 -0.04326992 1.9431932 1.6193501 0.9146685 0.5607275 0.92504996 -1.3027171 0.010807797 -0.79781425 -1.1150213 -1.3259132 2.2505443 -1.4504871 -0.47916123 3.033621 -0.79498863 2.515541 -3.6138396 0.7074088 -1.5159382 2.2020302 -1.7010665 1.7080586 0.89725935 1.2909818 -0.84799707 -1.3776551 1.488 -0.7954426 1.665813 -1.0314535 -2.724506 -1.9584528 -0.38490662 -0.11032683 0.79537284 -1.5392836 2.67492 0.37327993 -2.1842885 0.3665799 -1.5800755 1.552233 2.6111975 1.5204962 -0.24215183 0.9107325 -0.07279252 -1.81451 2.585366 -1.8410627 -0.21632296 0.59070563 0.2029706 -3.094621 0.6386932 -1.5175278 0.09302614 1.0441298 2.248173 -0.08878007 2.3543663 -1.6710426 -0.33174878 0.082132205 -0.52351826 0.6690921 2.1747487 2.795607 -0.5447874 -1.443377 0.7173727 -0.613654 -3.000222 1.4291041 -0.41607454 0.32434392 2.5074997 -0.40527028 0.17528802 0.21765545 2.0902133 0.5899944 1.8813725 -0.45321858 2.520753 -1.564383 -0.38247886 -3.2546945 -0.45217705 -0.016598284 1.9608109 1.7078862	(S)-4,5-dihydroxy-2-oxopentanal is a ketoaldopentose and deoxypentose that is 2-oxopentanal that is substituted at positions 4 and 5 by hydroxy groups (the 4S) enantiomer). It is a 2-oxo aldehyde, a primary alcohol, a secondary alcohol, a glycol, a ketoaldopentose and a deoxypentose.
167889	3.7848146 5.847794 -4.5649347 -1.1323291 -4.875684 -7.4202294 -5.790656 -0.757028 0.772203 9.180419 6.8253565 -7.7339687 -1.1311859 10.930543 3.141416 0.31617415 7.8989263 -2.205455 -9.861361 6.7745533 -8.844577 -9.353775 -8.020585 -0.56302774 -7.363283 2.3398886 -0.4272167 14.014884 -0.32274693 -6.49757 -0.15984567 0.88170034 -0.95657694 6.1706004 8.3433075 1.6519293 -1.6134796 4.0378003 -4.533374 1.2553687 -4.1974025 2.8360004 9.463384 -2.8976617 -1.3583283 -4.0122724 4.2134724 -3.2624056 -2.9942622 5.2338767 6.7106814 -3.1432853 5.28162 -0.113766395 2.3232613 6.0810027 1.1395731 4.090504 -1.8515711 -0.35844588 6.6419425 -6.7721243 -3.3562863 7.114945 -4.201677 -1.1764743 4.298983 5.9560375 1.7957268 -2.1876895 -4.2375565 2.7617912 -5.510644 -1.1360143 4.499514 -6.726081 -1.774788 7.8683705 4.124019 5.4691067 -1.9218192 -2.6529586 -1.2898307 7.3283014 2.805024 -8.637839 3.794706 -3.1289322 12.060383 -4.5985265 3.7859461 -2.9015498 -2.2774072 2.0027328 -2.8380272 6.8944764 -1.3170376 0.40434942 -5.598578 -2.39814 -1.23078 -9.266073 -8.80001 -0.37379295 5.9274354 2.4521432 -6.882627 -7.7038503 -6.45894 7.4192576 -9.054373 -0.33661342 3.064294 0.42355126 5.879949 -3.6869035 0.14495042 -0.8506792 4.5926437 6.4506216 2.6777372 1.9590297 -4.4213977 -3.1549463 7.204721 -9.016922 9.526861 5.587187 -4.995703 7.870458 6.044829 2.2802105 -8.479471 0.011334598 7.560526 3.4976377 5.3844323 3.9573603 7.2309036 6.31413 -5.511698 0.87668985 -0.14241327 5.2593465 1.8116565 -5.0954447 -5.4276786 2.7817168 -3.1477373 -0.25413433 -2.5501263 -5.222604 -7.292014 1.8830168 3.7848058 -2.328122 6.2617335 2.9653113 3.641267 -2.867961 -4.280964 2.4340782 -6.043211 -4.477555 -8.750583 -4.150068 8.033036 1.0403692 -6.0747066 -3.0479667 -1.6598663 3.354239 2.5937846 1.5338893 -0.762321 -4.7155075 1.2067434 7.723905 -3.666048 1.8941202 0.24525817 6.6537104 -8.489557 -1.9992244 6.185029 0.9911156 -5.0349636 2.7369008 3.2384164 3.8272603 7.9380555 5.822407 5.8777866 -6.493619 1.048248 0.6187973 8.156017 1.4565592 1.4782195 1.9991189 1.4500195 -2.3288 4.9732614 6.278343 3.4673357 6.684581 3.780296 -1.4951245 2.5119987 5.3404346 -1.094685 0.8446478 -3.5145695 -5.020575 4.190213 1.559523 -1.3729671 -3.4256241 -1.5700364 0.055092886 4.8593965 -7.2552166 -4.2420087 0.40771413 -0.26711273 -5.7546816 -1.4587165 1.2697363 -0.4576015 4.185374 0.49692953 2.349041 4.470435 -3.1580858 2.4685936 2.923666 3.0248551 0.2137263 0.11063455 -8.668753 -5.760244 -1.1400343 -4.3156657 3.6144443 -6.2617173 -3.4898295 0.30270845 4.19128 -3.6986449 -5.6256046 4.105095 1.9813166 -2.2543957 3.410515 -1.6227617 6.235227 5.74082 -1.7834716 2.532054 1.9673662 -5.5577655 1.2576973 -5.472843 1.582899 -6.430938 -4.0278797 1.8308725 -3.569386 3.5695608 -1.1894441 -0.9623578 -1.2378595 -4.9643645 7.084997 8.956043 -3.3488688 -0.7372763 -0.5049405 -1.5966331 -7.781119 -9.437105 -3.9947393 0.9516743 3.7178576 2.4128938 -6.431716 -9.987893 0.11707013 7.987139 3.5292442 1.7413102 -1.6468694 11.125621 -1.3726141 -3.5347009 -8.41848 2.7036877 -3.0142813 0.9618821 5.077943	3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid is a steroid acid that is 23,24-bisnor-chol-1,4-dien-22-oic acid bearing an additional oxo substituent at position 3. It is a steroid acid and a 3-oxo-Delta(1),Delta(4)-steroid. It is a conjugate acid of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-). It derives from a hydride of a pregnane.
10187270	-3.9859996 5.975453 1.3284017 1.0724117 1.4604592 -24.02752 2.099807 1.0401883 12.033804 5.140084 3.3511348 -7.184525 -9.213908 6.8324804 7.8616743 -5.2415113 2.5758684 -8.44598 -26.216627 12.611296 -9.390621 -15.373521 -10.056808 -6.0799456 -7.927785 0.23162863 1.5878345 7.636966 -2.82666 -5.6972103 -0.23287024 -1.4653325 2.217525 11.479446 14.148149 2.986056 -6.263598 12.117491 1.3136448 -1.9025006 -9.867106 5.6516275 0.3621061 3.4460094 -6.0685363 -0.24152261 2.3731282 3.4302447 -3.047584 21.940472 7.0570526 -0.062152907 12.351769 5.1506577 12.80322 2.9338477 -7.4276376 10.332557 -4.485169 -4.180946 7.059748 -6.7292833 0.45586154 5.03209 -10.383432 1.3083755 5.756253 3.529733 1.6014678 -5.673769 3.6896412 1.5071975 -8.46728 3.802293 -0.87448454 -7.9577603 -19.27556 14.130594 2.9388843 6.6196256 -6.3806252 -8.784896 -5.849658 4.639379 3.9901447 -3.5330527 3.6618533 4.273217 9.441356 -2.6484332 -1.4795606 -0.91834813 -2.9264688 5.8294845 -1.6637698 -3.208096 14.196008 -1.5113894 -0.3936749 -1.4501963 3.913513 0.5920863 -15.78724 1.466506 8.013833 3.1715384 -3.0457869 -1.910389 2.9028044 5.0966277 -13.746578 5.3166227 4.065871 -3.0732577 12.973815 -6.5076284 -2.3982606 7.0086994 7.565783 12.05751 11.114857 2.506236 -12.629513 -8.469925 9.205192 -17.681755 18.967049 6.035381 -10.869438 9.020472 1.60982 2.4542236 -10.92475 17.406433 18.769438 3.3157787 9.036446 -4.6495457 14.375124 13.177432 -8.585213 -0.6043574 2.2285028 2.3211246 24.636791 -6.421884 -9.419821 16.505985 -9.9471855 0.4011706 10.477409 -0.0029860884 -4.718696 0.68309087 0.6628026 6.6583796 17.194263 7.3200164 18.91266 -2.836051 -16.748413 0.9417683 -11.778154 2.4760594 5.105766 -3.7612584 26.472202 6.9647536 -12.930032 -1.7860779 11.738339 12.18945 9.75578 -1.7633307 -3.4947736 2.5461667 16.68085 15.021658 -2.6991453 -2.0004573 -9.971043 7.6266894 -10.647685 0.8184851 3.0111165 0.60012704 2.8022442 -6.8172035 4.112929 -0.66135716 8.635385 7.7441382 6.0421042 8.217331 1.1819208 3.4208527 5.347882 2.1427233 0.40681386 0.9145319 -3.608331 -7.0478916 8.770151 14.14669 6.609832 2.2549713 -1.8858616 0.5663114 0.40585312 10.01407 -0.7220723 -2.8883073 -8.07748 -2.3324237 -2.7270546 8.429405 -1.4625391 -2.8747718 2.5149434 -6.0336523 -5.1000385 -0.17155081 -5.231269 9.703105 -3.4161487 -11.381244 -9.259277 6.2346706 5.5941534 6.0097303 0.44292516 6.8812284 2.6284065 2.6140976 -2.4430718 1.3134799 12.543402 -0.5262768 -16.802156 -7.0435114 -2.8497531 -2.0271552 -0.85418683 -1.0933001 5.4662647 2.4868038 5.960106 -9.885742 -4.468042 -3.247135 2.3619807 5.525591 -3.9940608 5.582757 2.0062013 7.61472 0.17022644 -14.346262 -5.662573 2.67415 -4.4834456 -6.5336943 4.128776 -0.65654 1.5358562 -6.892054 6.3926144 6.7185173 7.6238675 1.0318954 1.1707063 -1.6713086 1.3516849 5.1662335 17.245272 12.049097 -1.4555067 -7.985448 10.09486 3.7633822 -2.9387174 -3.8747973 0.985229 4.6812296 13.599978 -11.797651 -1.2223718 -4.4844193 14.859298 4.419069 9.800746 -9.988283 19.030054 -3.2026055 2.903498 -14.286059 -4.1179867 -3.617839 11.208285 5.0781837	Beta-D-Galp6S-(1->4)-beta-D-GlcpNAc6S is an amino disaccharide that consists of N-acetyl-6-O-sulfo-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
90657582	-1.8030025 5.2511897 0.040860802 -7.762326 -0.1697071 -13.999352 -6.2722797 4.84413 -6.925299 4.1373196 10.247554 -11.01325 -0.13733667 1.3190082 -0.64175445 -2.5572739 -3.2636623 2.0950258 -9.665485 5.5047307 -13.234262 -8.620583 -5.6257234 -12.965751 0.13760307 2.5394995 2.718885 8.784658 -4.259624 -8.0646305 -1.175575 -9.187709 2.7912204 6.296815 3.0643632 5.10921 1.1926448 4.700918 -1.6225449 7.310057 -6.7136226 -0.9521997 2.9089847 -1.359672 -5.2552996 -0.92358136 8.092498 -1.7215142 -4.808818 6.436827 13.961466 1.5749284 4.540254 3.0303292 0.19932409 -2.3237867 -0.26875138 -3.6830537 -5.421143 0.36008584 -1.7504306 -1.272762 0.98052526 2.9902387 -3.6105673 4.617467 3.0559454 -2.181453 0.2508392 3.0269713 1.4202943 6.740016 -4.5163264 0.088653445 -6.8949895 -2.3566682 -8.612524 5.6913295 5.3360677 10.362772 -3.5649421 -9.229655 -0.2551587 2.0988142 1.4372433 -6.8840036 3.90629 4.4346757 9.9123955 1.183131 -2.359347 -5.646867 -2.7592256 4.590112 -5.450469 4.709334 0.5633604 -2.2716236 -10.002933 -0.10293207 1.8868732 -2.2529402 -10.325646 -6.531412 4.758882 -1.5585688 -2.3136852 -6.3178945 -1.7387583 6.6235514 -5.500116 -8.825446 -7.866903 1.12123 11.986529 -5.528725 6.6513014 1.6994225 4.9165297 5.932637 4.0199833 -3.2636385 -10.218887 -3.616597 8.416744 -9.827993 11.6733265 14.308819 -0.2888595 0.2654679 10.098678 1.6360213 -12.074472 5.5798535 8.612963 2.9963522 -0.76269335 -5.4073057 8.616379 0.55667806 -1.9975286 -2.1803195 3.3187203 9.689766 16.627205 -8.887599 1.1642606 7.635366 -5.7638974 1.8310316 8.071776 -1.8081334 -13.834094 -0.38453934 0.98064953 -0.04775547 10.126745 2.3333218 2.9055748 -6.326976 -7.5107017 0.16929314 -6.705263 -6.7876153 5.522386 -11.322015 16.676775 5.7169995 -9.126887 -2.1330268 -1.8023783 2.8572953 8.605828 -2.6052186 3.9764378 -6.6372356 10.161099 4.214815 -8.296949 -7.0234485 11.297948 0.896803 -8.90148 -0.9577018 4.8190985 -1.2793705 -7.816595 3.2486384 1.6398872 5.024961 12.144045 4.659466 0.58392894 -3.5057037 -11.64538 0.7100582 3.763472 2.3680696 -0.025851391 -0.63473535 -5.684841 -9.567429 2.958193 6.2612987 1.8772295 -0.24448776 3.4275672 -1.4941772 7.398472 5.9038796 0.19388154 2.1519933 1.1527722 2.7627861 5.2090707 3.9825912 -8.243077 0.8285542 0.012887344 -2.4845276 5.790603 -4.5327306 -8.993373 -3.2168715 -15.51063 -1.0054476 3.9700093 -2.3928916 -7.256625 3.360421 0.08836171 12.126632 -2.186236 -3.7217603 1.2131894 -0.39046836 1.1854855 0.10299127 0.85576177 0.021392629 5.3905344 -4.4809895 -3.9571114 -3.0559556 1.8564323 -6.0259476 0.3868664 3.2865639 -9.72832 4.752397 7.779272 10.009425 3.2990606 4.1522093 -8.578766 1.5119605 6.9121966 -10.755863 3.8457217 -5.309551 -0.008374067 -5.393056 -3.6708772 0.293293 -4.802606 0.29099244 -0.06470531 3.7523515 8.649802 2.4017277 0.77547985 -2.1882296 1.7226726 10.264337 16.77453 -5.7094073 3.2425919 1.9710829 -4.869896 -2.4034827 -10.107663 -8.867692 -9.1766815 5.7842574 9.190054 -3.3562415 2.5615723 1.1649771 7.9414206 -0.35866517 10.120611 1.0830928 10.56941 -7.523638 0.6689851 -10.444346 0.07964787 -0.14919971 5.885453 5.6574783	Nocardicin C dizwitterion is an alpha-amino acid zwitterion resulting from a transfer of two protons from the carboxy groups to the amino groups of nocardicin C; major species at pH 7.3. It is a tautomer of a nocardicin C.
11753871	-2.2654886 9.54662 0.5940076 -7.513286 0.61164397 -13.077299 -13.553485 2.1464083 -10.369236 5.195244 17.715693 -10.283628 6.36455 8.956703 7.728765 -4.0547 2.9734607 1.4523681 -15.194545 9.953246 -5.7921104 -2.460286 1.9141506 -12.315988 -3.605259 -1.3988951 2.9087343 15.355967 -4.0540824 -8.152204 -0.42547637 -4.678092 2.1051316 4.5094666 3.7701588 7.643115 6.418294 4.699963 1.3395381 1.6287644 -4.247688 4.065449 0.85015094 -8.108971 -1.7866201 -6.6862574 8.840423 -6.769124 -1.7727294 3.8082962 13.021538 0.9653719 1.2172428 2.2961774 -2.6321027 -2.3648915 -3.650187 -3.101935 -4.4493737 -1.3094296 -3.8376715 1.2896627 -1.5806268 6.147407 0.07539645 3.2796538 -0.7115092 -1.6324549 2.4803233 -0.2156421 2.1844363 5.536259 -6.2993956 4.0294785 -5.2420206 -2.0755343 -11.307887 12.4404955 7.9820395 14.050039 -0.13377419 -5.332869 0.40577728 1.9298391 -0.9269593 -4.7680526 -3.699459 -6.2206697 13.978364 -2.9330215 -2.1051104 -9.312998 3.2261176 3.92896 1.8209866 0.034151725 1.2936045 -2.1823328 -9.855522 0.42748868 0.7237268 -5.022797 -7.1056395 -4.8846426 1.4972332 4.3132467 0.60496664 -11.61572 3.3268747 3.1229773 -3.2102673 -8.3530445 -11.206339 -4.876632 9.590449 -3.5998058 3.4356847 6.762998 -0.17044982 6.925317 4.7042446 -3.2574565 -2.8086429 -1.958381 12.406364 -14.560318 8.419985 9.829769 -2.8921309 2.2081308 7.1493683 -1.39813 -13.083427 3.9355505 7.91055 4.214806 -4.7520194 -8.848257 3.810771 7.854964 -2.5170648 1.4449857 -0.9819084 4.1703677 14.858139 -15.59474 -2.787829 3.116577 -6.7598853 2.4148805 11.008842 -6.794797 -16.193922 5.3790913 -0.5381642 2.0696037 2.7909408 0.102449 5.879572 -12.976395 -6.291456 0.0021948973 -2.2467663 -5.3851748 11.585994 -2.5651069 13.73288 10.087216 -5.8088427 -4.4684057 -0.5212647 3.1806085 6.773162 1.1271076 4.206709 -4.7342615 8.802622 0.34976724 -11.762819 -3.7000363 11.361822 -1.7204705 -10.524572 -2.1305795 5.6816044 0.83633566 -12.228909 2.9165888 -3.7563748 0.99296373 8.193052 -0.6378724 2.633939 -4.280159 -4.24774 0.30418557 10.567498 -1.6158398 2.247386 0.6397122 1.9280417 -9.223687 4.104827 5.1557555 1.7783545 -1.8721144 1.0231607 -3.9715917 9.84122 3.3054101 -2.668138 8.636673 4.711556 -1.5858307 6.90471 1.3086498 -4.402108 2.5961769 0.9581637 -3.1966915 5.910573 -5.828888 -11.77137 -1.675336 -11.201072 3.8684058 7.374748 -0.14299887 -0.79726744 -1.3007897 4.220755 16.008755 1.1061062 -5.777339 -2.8494992 -1.5575519 -3.7514184 -1.5765595 -3.1051068 -2.7601695 -0.45680612 -3.6682773 -1.6719352 -2.2235367 0.13270712 -1.1668428 0.073795736 -1.1412619 -7.516515 5.527075 2.0886903 9.525439 6.208094 -1.5671525 -6.4660053 -1.3281422 6.3400993 -5.104469 0.39034417 -7.9307413 -1.8023666 -7.1016884 -9.010817 1.6915908 -7.4479704 0.9015245 -0.5093895 2.962773 1.9566238 3.7779598 1.1024388 -6.7425985 2.4461124 10.561505 11.122745 -4.1710362 4.171897 8.95047 2.7643826 -0.7936114 -13.577654 -6.422344 -8.970176 10.904097 6.454291 -0.6052156 8.577348 -1.4856731 6.0567207 0.082162805 2.2916865 3.2244668 7.5572166 -4.2548804 3.5812678 -6.73598 1.1240846 0.8591228 2.30427 8.772799	Syncarpamide is an alkaloid that is the di-O-cinnamoyl derivative of 3,4-di-O-methylnorepinephrine. Isolated from Zanthoxylum syncarpum, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enamide, a cinnamate ester, an alkaloid and a secondary carboxamide. It derives from a trans-cinnamic acid and a (S)-noradrenaline.
102571787	3.61436 8.808847 1.6339316 -6.655762 -2.384133 -6.222881 -5.463613 3.2111526 -8.605109 7.264348 9.699091 -6.7412906 3.545772 2.4444768 2.019661 -4.3186293 5.088887 5.4746585 -12.984645 3.6680608 -2.5670886 -3.909396 -1.1586598 -10.464645 -5.9575605 5.9056997 4.3240256 11.935064 -5.753722 -6.541379 -0.44300103 -4.5352707 -3.059567 5.3015904 13.162668 7.8215795 -0.9088608 8.830851 -1.1593726 5.2654085 1.0097785 -7.415829 -0.8665154 -0.29796273 -8.817767 3.8836775 -0.7166859 2.4980323 -2.8355231 4.0373263 6.9965615 5.6817803 6.2992697 5.554681 1.5718172 -5.3858795 -1.9812059 1.6138487 1.903681 -5.4610953 0.35261717 -8.99702 -0.29338756 10.567765 2.4366903 0.3840105 2.5179036 -0.37738007 4.390543 -8.693361 5.3971043 -0.44425863 -5.135425 2.0743506 -1.9219995 2.2346036 -4.338383 8.464072 3.8188324 2.914693 -4.785301 -0.02562438 2.2718158 9.438003 1.9158232 -1.6086808 -1.8822393 0.05576861 10.965252 -6.7669487 2.5243106 2.8224404 8.038678 -2.1829152 -1.3760499 0.2590235 -1.1740928 0.35110247 0.10595012 3.9001617 4.7688174 1.2027657 -6.7494783 -2.751826 -6.0738573 5.660491 -2.0841358 3.0111296 4.9345675 6.1440096 -5.4166546 0.9857145 -10.860374 -5.287393 -0.6828637 0.048170842 -7.1814957 7.370237 5.1972647 10.818918 12.309641 1.4001572 1.3438362 1.8386194 7.462335 -16.646528 8.81557 12.324746 -5.6239157 8.153893 9.85117 -6.0938563 -4.341956 1.9965613 8.413508 -5.456594 2.648282 0.27272406 13.517168 3.1488829 -3.8183372 1.2245452 3.515718 5.854809 9.430658 -15.497821 -5.04536 9.234766 -8.168162 -0.77885425 -0.22576736 -2.9214888 -10.048394 3.523144 -1.2467012 1.2824206 1.2622522 9.591439 14.580254 -2.2358074 -11.287369 6.3743796 -0.763607 -5.5818424 8.556299 0.92580235 4.5304713 9.619173 -2.887441 5.8117747 -0.011330925 8.521444 -0.35342184 2.1473844 -2.4156058 2.5688274 12.847462 4.121558 -7.4007277 -6.616408 1.3133789 1.0812355 -7.548245 -0.06314624 6.793549 3.799792 -4.0278788 -2.0445924 4.206575 6.8152604 3.6166232 11.638558 0.804628 -2.6639059 3.21004 6.588102 6.5833178 3.8765557 6.3021474 2.0237148 -0.5104275 1.8933996 2.4470778 0.6226296 3.385656 -5.5067635 0.90526295 -5.087938 4.129231 -2.2871296 -1.4989953 3.3146334 6.486434 -9.200697 4.138384 -4.2605233 -0.938604 -5.6934347 7.4449105 -4.566849 -3.2526808 8.896008 -5.228056 5.1266093 -15.394581 3.867298 -7.8577538 0.9153524 -3.9128613 6.3481636 3.7857053 1.8467257 -0.6562531 -3.9034595 2.4966924 -2.1246314 8.149155 -2.999123 -7.5107894 -6.96289 -3.5250552 -2.5899262 1.3787787 -4.069267 1.9470528 5.3065424 -3.007987 -0.8225923 -4.851728 10.27568 8.89512 1.385716 -0.43167165 3.1572006 3.2410924 -6.24395 9.984087 -3.6666803 -8.978612 -5.0415926 4.0101147 -6.523003 -3.3790543 -3.7436643 2.3310313 2.9632173 8.883341 -3.751748 8.082555 -3.2458649 -5.066859 -1.6014378 -0.07233882 2.1356301 0.625749 13.244008 -1.451468 0.73114836 6.339934 -5.015827 -7.9728394 5.8074417 -3.2050736 1.084227 8.208984 5.13449 0.18228516 -2.343508 8.45942 7.9420176 5.4979887 1.2581614 5.0177636 -1.4761007 2.6028287 -2.162896 2.4207823 1.726194 3.634138 2.6190042	8,20-DiHETE is a DiHETE that is 8-HETE carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a dihydroxyicosatetraenoic acid and an omega-hydroxy fatty acid. It derives from an 8-HETE. It is a conjugate acid of an 8,20-DiHETE(1-).
135600931	1.7212672 17.821424 3.120321 -1.2221233 2.8619187 -24.595213 -1.9052546 8.411582 13.903703 4.846802 6.1385202 -12.080202 -9.265151 15.098657 4.2907004 -4.2023587 4.1644006 -4.0590506 -31.314302 12.952219 -13.43293 -16.400705 -16.58508 -6.9886727 -13.568 3.335421 -0.97138894 9.750517 0.011916935 -10.2273655 2.2788036 -1.5796324 3.6122801 10.476852 21.534203 2.3916533 -0.658495 11.449991 1.2305237 -3.5939116 -11.571768 3.448299 -3.9070144 -4.988406 -9.363098 1.0277811 3.2264507 4.829139 -0.99580693 12.726905 14.918147 -4.6981387 9.73518 5.224328 14.713062 -3.9090762 -1.7814968 1.6290954 -9.42091 -6.0086837 3.7032037 -7.265527 5.530575 7.7613096 -6.431552 -0.13223003 5.6797776 5.414564 1.461475 -3.9121573 1.6698959 5.718694 -13.992806 3.0155954 -1.2210481 -1.4458739 -16.915325 13.618717 3.1892896 5.4457436 -7.412763 -11.312348 -1.0992059 4.4280405 1.0289131 -1.4237087 14.626726 6.5943394 10.861541 -7.697474 -2.9175165 -3.733036 1.7739604 -0.17835651 -5.785065 0.06498715 10.952605 0.5670573 1.9873142 -1.6599942 8.3471365 2.043583 -16.00735 -1.1276894 8.185484 -0.7392785 3.5425682 2.0542498 3.697006 10.075135 -11.756865 -0.613052 -0.93037575 -3.5104504 20.304256 -5.3205247 -3.7092497 1.2832595 15.548815 9.287837 14.682353 0.24642496 -24.35859 -2.5663228 9.4082575 -19.191816 23.197847 12.067943 -7.8199067 13.692343 4.30361 4.047524 -16.669682 15.624258 28.432753 3.534185 10.423254 -1.8604287 20.050148 16.663092 -2.197654 -4.597794 4.1391096 10.006691 25.254585 -8.889406 -5.501054 22.776447 -17.231247 1.4696547 13.851277 4.8940325 -22.713093 -0.010863788 -1.6217675 5.956368 21.691933 14.2244625 17.084932 -9.001105 -11.934531 1.0636556 -17.723686 -4.530576 7.0755367 -10.260556 31.130547 7.097291 -10.759205 -1.2228206 7.6039867 7.844736 12.067088 -8.557442 -0.6344869 -1.3935791 16.031466 8.8282 5.107925 2.5011954 -8.627355 0.3828428 -7.5376024 -3.5520153 7.44754 -5.8201566 2.9861677 -5.2267313 3.4696991 -4.6901736 12.96872 7.838653 1.6349722 2.3102534 -5.4651203 6.972097 1.9929032 -3.6619337 -3.2565546 -0.6930399 -1.2954324 -6.333557 9.349236 15.505253 8.468014 4.338609 -0.3456733 -5.1552267 7.269845 10.943243 4.9689527 2.0711555 -5.6913633 5.6861324 -3.8627088 9.754846 1.1548038 6.1190124 6.971264 -5.3556643 -3.3120492 -14.043685 -3.934307 7.136575 -9.141697 -13.702774 -6.4780307 -4.1890526 4.7222376 -2.2007282 -1.4262842 7.4863005 1.3749256 0.5128107 -1.3854766 -1.023677 15.139265 -1.3949064 -6.865832 -6.3000245 0.6789886 -7.7804847 -5.191315 -3.914883 12.3826475 0.27830946 1.9941123 -5.9692125 -0.65982777 -2.4620326 8.371156 5.903912 0.7176897 5.085147 5.0539136 11.221085 -0.5765297 -19.197971 -6.424041 0.59257287 -5.798082 -5.2626696 0.97924614 2.2960935 3.0741575 -4.2568083 5.334243 3.2348921 6.3118114 -1.9599817 1.690082 6.114033 4.146566 -4.046748 20.010624 12.832967 3.3761294 -11.492975 3.6891773 5.3306084 4.8462644 -7.9881654 -3.0711722 0.0039293766 10.674395 -11.298121 -5.4292717 -7.3699512 8.734225 -2.200577 4.91778 -4.597487 18.062382 -7.1231866 3.5851376 -13.595162 -6.150985 -0.21333411 4.6612945 6.3229394	GDP-D-glycero-alpha-D-manno-heptose(2-) is dianion of GDP-D-glycero-alpha-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of a GDP-D-glycero-alpha-D-manno-heptose.
25010748	-0.94051135 6.750571 -8.170079 -20.934675 -13.060727 -5.6615624 -11.73202 9.21957 -8.344973 17.399176 16.19323 -15.120167 16.50848 15.581454 10.092443 -17.376297 12.335471 2.484301 -31.083746 -12.955486 2.7185752 -13.160663 -8.737765 -22.065159 -8.729393 -3.398305 6.054696 40.010944 -12.479122 -16.027943 -3.7846453 -1.5761853 6.3000426 6.8145704 20.721205 13.919445 -2.2567976 11.289434 1.5773585 0.24992529 15.459372 -8.786787 0.777576 -19.510403 -17.388475 4.882533 0.81478596 2.17285 -2.0236669 12.569686 17.836462 -8.937469 19.36388 22.412207 10.310682 -6.229404 -7.0081043 -9.657741 -2.492628 -15.068265 10.177095 -14.494551 -2.5150084 23.954947 -9.738427 7.9048114 6.971124 -4.0858383 16.628607 1.0035312 12.977372 8.388964 -25.046509 3.9625378 -7.8753815 0.3827249 -15.723694 10.269248 13.343694 -5.8706527 -14.133684 -0.8566499 -4.7589154 12.052293 5.0515614 0.31630906 2.260529 -7.866588 18.771017 -8.120823 -4.896244 8.327909 22.80634 2.0582416 -0.56756175 1.605443 13.1176605 2.235873 6.7388873 -3.3058848 4.353187 -6.7160025 -19.973465 -11.06664 -8.152513 11.398131 -0.32093573 -6.741002 12.756841 9.341757 -9.344905 5.2517743 -28.087095 -6.072417 -6.282586 -8.658921 -9.824484 6.778848 13.586927 28.485403 21.659039 2.7629519 19.724424 8.278483 5.5817094 -36.700844 21.273642 19.276453 -4.976927 20.209421 16.5256 -6.0413737 -21.66847 10.397033 23.578903 -3.485921 -2.4449918 8.883482 41.799606 24.764679 -18.78298 0.16075337 -6.157654 16.438578 14.3758135 -52.447212 -7.9651833 5.1886697 -31.638468 3.9770794 -11.554755 -3.3148048 -40.78563 16.514866 8.47133 -5.4425726 14.624822 26.629694 34.53875 -17.02123 -32.38069 11.876207 -5.0781446 -22.063866 9.98972 -2.972857 3.8890784 25.15853 -16.004232 5.06 8.561958 22.037998 -2.358437 8.466992 -13.021725 -8.39608 26.547438 20.50121 -14.423252 -11.981013 2.5240808 0.8255668 -19.737282 -4.4637094 19.255798 4.7881246 -16.423481 6.7360406 1.4832366 6.415646 1.5541948 29.31566 10.364609 -9.563358 1.853322 2.7806988 17.159294 0.079211175 6.6563244 10.336156 -2.1426728 -1.8310612 10.297298 12.142603 -4.288088 -4.5196834 6.623745 -11.899325 8.786722 0.805948 -14.468263 13.604079 3.673073 -20.827913 12.05985 -7.254085 5.9689064 -1.2595723 17.352943 -5.2289324 0.86417556 18.431793 -16.585459 11.0383 -31.724127 12.993017 -3.4375267 4.4451714 -0.4996303 2.6049316 4.342825 8.0128 -8.152838 -18.359184 9.776403 3.8203032 8.009307 -13.571445 -8.798376 -19.594254 -5.8565693 6.8372326 -2.6354804 -9.026177 -6.8218503 6.5055056 2.5293536 -0.44649267 -9.797405 18.961504 8.391594 -1.1456786 1.5924735 2.8128426 3.6991155 -8.444081 14.943436 -13.708176 -6.2546062 -9.080975 -4.491691 -27.453691 -13.263741 3.8160028 -0.9168795 18.060751 10.645253 8.512746 8.822526 -4.645793 -10.799022 -6.504835 9.899369 13.099647 1.0639896 15.313502 0.89639866 7.039668 12.37981 -3.483582 -30.170261 21.433165 -16.699938 -2.056224 17.60224 -3.7261002 -3.2308877 -2.290379 26.718824 17.683498 17.896982 11.383409 15.902938 6.0624 -0.53650475 -15.442792 8.749038 9.979902 5.12549 8.165653	2-decaprenyl-6-methoxy-3-methyl-1,4-benzoquinone is a polyprenylbenzoquinone that is 2-decaprenyl-1,4-benzoquinone carrying additional methyl and methoxy substituents at positions 3 and 6 respectively. It has a role as a human metabolite and a bacterial metabolite.
50909809	-6.4011364 17.02956 8.788145 -0.99760807 1.3576465 -46.60119 5.485666 -2.295396 28.824747 9.571271 -2.2984176 -11.443148 -24.61346 19.264973 13.129145 -5.556328 13.661728 -20.23157 -57.859505 26.619438 -14.121247 -35.38098 -25.367254 -10.321651 -22.123774 6.0457983 4.086857 14.3786745 4.62522 -13.422526 5.8840947 -3.6578696 6.415022 20.426949 41.79622 -1.5228528 -12.20414 23.730734 4.0107594 -0.47685418 -26.792606 8.684394 -5.54372 1.9201502 -6.2231097 -0.65429795 -2.8485124 15.88607 -1.3014919 49.805294 16.083553 -7.5957403 23.78452 1.2154026 36.430683 1.7545022 -10.367488 23.07391 -9.40996 -3.7213852 9.431868 -17.127768 1.2316802 13.451802 -13.852689 -1.0537118 9.57085 11.040291 -2.1275964 -19.095428 0.8439033 10.372355 -23.866257 11.320024 0.97804636 -16.208324 -40.121624 27.18702 -1.9771985 6.4170194 -22.27223 -15.884123 -11.868582 6.946716 12.624666 -4.9098606 21.055353 4.882925 17.532892 -8.649357 -3.3603024 -1.2292577 -1.7265228 6.2943196 -4.1973333 -11.942681 18.95071 7.8260393 2.181298 -9.3505535 22.821152 -3.380547 -31.454824 -0.44618422 23.529764 11.175547 -2.172501 3.090213 3.115777 10.409733 -17.476645 15.643141 10.647683 -5.0680375 34.398964 -22.86245 -9.654619 11.874931 24.534603 18.011404 22.188318 8.404758 -26.474592 -8.725572 14.486615 -46.892845 38.095215 17.624279 -30.74106 18.123335 -1.0544887 8.343104 -28.513662 38.4798 50.244637 11.454798 12.545415 -8.595711 33.906033 32.66353 -20.26151 -0.3447076 8.614964 8.695202 50.296112 -14.947622 -18.733547 37.11886 -30.361935 5.2246346 21.127697 10.159981 -21.778004 9.103947 -1.1656313 13.474201 43.14729 22.361359 45.015762 -11.09284 -42.01493 3.7446527 -19.105541 -0.21274523 13.29159 -5.320689 65.99416 17.960962 -25.152182 -1.2915126 19.399805 27.282516 17.646025 -4.8896446 -7.813288 1.9639151 27.229998 27.928986 -6.716899 -3.7960274 -26.65658 5.447001 -23.231424 -0.29286578 1.6397042 -10.24663 7.201834 -18.933407 8.045262 -2.7394342 14.41954 12.790054 5.7719746 16.528572 3.0491765 16.310978 3.6295857 1.7174804 4.988331 5.468573 3.6854131 -2.6486788 13.234871 32.108017 12.952704 -1.6415243 -7.058251 2.1024773 -1.0885518 18.993315 4.903075 -6.513494 -18.88493 -9.960894 -13.151314 19.310139 -3.2502136 1.5019131 9.862492 -15.004384 -5.893255 -4.2538176 0.38728356 21.829786 -9.178114 -23.636612 -22.96797 6.398571 12.266122 10.222386 0.8907335 6.204328 7.8119483 4.3152575 -6.676946 2.6362693 25.948956 -2.0875146 -32.59498 -14.840052 -8.957326 -3.7958548 -2.384998 -4.6065497 20.26776 6.6779194 4.276431 -16.886187 -5.4506173 -6.934043 8.035908 7.529756 -16.169207 14.816748 16.381296 20.494951 -0.07602027 -34.487076 -15.190233 10.719199 -18.823942 -13.343858 5.6028237 -2.6213477 4.6565213 -9.119451 16.558971 12.056571 23.15376 -3.6748216 2.6998303 -0.08605909 1.9999099 1.3960254 35.701088 32.28207 -3.5974188 -15.743265 16.556799 15.09485 1.240775 -8.1879 5.0540304 1.5882895 22.465986 -20.614603 -14.918283 -10.994175 29.030172 8.451942 8.943634 -13.690712 40.332695 -4.055164 9.52274 -33.890583 -5.6471467 -10.017642 18.335955 8.120025	Alpha-L-Fucp-(1->4)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched amino hexasaccharide made up from two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end). It is a glucosamine oligosaccharide and an amino hexasaccharide.
132472311	5.3709207 8.948228 1.5078743 -6.3051977 -3.6330898 -6.5057054 -7.2251816 1.0750091 -12.238667 9.201619 15.843485 -6.602812 7.3137236 2.4431272 3.030914 -5.123267 7.955081 6.1762767 -13.422207 4.5515866 0.040906362 -2.8738618 0.33905795 -9.35451 -6.892564 4.6318436 4.765917 13.577369 -5.509401 -7.527131 -1.3732086 -5.7030573 -4.364015 4.9677796 15.693261 8.830381 1.2132574 8.18446 1.7092946 6.512201 2.6708477 -7.820458 -1.7912747 -1.3575578 -8.095059 4.789832 0.040741287 0.7969581 -4.4115596 2.588082 9.398192 6.7345166 6.4209285 6.865283 1.4594804 -4.6775565 -3.6513867 1.5482706 1.5035717 -4.9190116 1.2172724 -8.417919 -1.8928419 11.88933 1.5242511 1.822564 3.4431388 0.94201094 6.2876253 -12.059207 7.1154876 -1.2805858 -5.2046003 0.09585746 -1.2757503 2.68208 -5.649754 8.99329 5.165496 4.297292 -3.6308422 0.7627795 2.491111 12.687916 2.9392984 -1.336188 -5.3391676 -1.7394423 10.381559 -8.57603 2.7881353 3.4172828 9.297953 -1.5652993 -3.421518 -0.6142825 -1.4521707 0.15036272 -0.9806612 3.0207286 4.343241 -0.44554907 -6.2559867 -1.8417976 -7.598936 6.360466 -1.9773111 0.13630691 4.9483933 6.855043 -4.3995543 -0.016857147 -13.297127 -6.9356656 -1.7849838 2.477402 -8.973211 10.056925 6.158888 10.058816 14.055888 -1.4689344 6.7443113 0.7352479 10.948063 -19.721746 10.672995 13.901127 -6.3018036 11.076898 9.663692 -7.9129596 -5.8639865 3.1009881 8.554251 -5.014028 3.4884017 -0.77562314 13.070319 6.2468767 -1.3182801 0.3352645 3.857916 5.3285403 8.735661 -16.967192 -4.9011593 9.733029 -6.9701743 -2.4208925 -2.652575 -2.861453 -11.043054 2.2960553 -0.39611548 -0.044534296 -1.4457903 8.612373 15.020242 -4.0738773 -12.599205 8.0093565 0.5180688 -4.7848425 10.295839 0.4614292 2.4929152 12.434521 -4.0397444 4.6755753 -1.3690295 8.609628 -0.04787592 5.3478723 -0.6494493 3.6315322 12.656811 3.0453982 -5.6654544 -3.3166995 2.4076917 1.8742317 -6.7456784 -0.6977344 7.43862 2.1143684 -6.7375875 -1.8423455 2.5106416 6.4990025 3.2849016 10.930008 3.1269248 -2.8995202 4.278906 7.7163477 9.863704 3.0614073 6.9963856 3.1555183 0.88071907 2.6181643 1.8513703 -0.5934334 2.7333465 -5.5988793 2.0759091 -6.7933226 4.747789 -3.5456269 -3.1411204 4.5993633 9.488695 -9.659629 7.1227603 -5.124521 1.932102 -9.671363 6.048876 -3.9275188 -3.5980563 12.670561 -7.9866157 4.0496616 -15.809847 6.965796 -8.657775 -1.0793754 -4.7144403 5.2350416 6.5185976 2.3333988 -0.15384379 -6.1437125 2.8822336 -0.5055347 8.513773 -5.082539 -9.216123 -9.054235 -3.9065757 -1.2971373 0.9805593 -2.8931508 -1.6088575 5.055523 -3.6124656 1.3610008 -4.9836717 12.605488 10.082285 2.9069207 -1.7307568 1.4655945 4.207129 -6.679674 11.7681055 -1.1552583 -9.750716 -7.6721764 5.5352187 -6.627678 -5.586727 -4.5399137 0.27792463 3.3424616 10.308719 -3.4569807 8.87604 -3.0545084 -5.986989 -1.8798257 1.1178535 3.6076388 -3.5518646 12.932573 -0.7108046 4.0209303 7.1310344 -5.4219675 -9.524826 9.834998 -3.5196395 3.1281693 6.278772 8.770368 1.9651673 -4.6400423 7.5098734 8.423594 5.113525 1.4958096 3.5967963 -0.86759734 3.6235528 0.0354784 1.9813088 1.935832 1.936085 2.3960156	(4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoic acid is a oxodocosahexaenoic acid that consists of (4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoic acid carrying an oxo substituent at position 7. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an oxodocosahexaenoic acid and an enone. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,8E,10Z,13Z,16Z,19Z)-7-oxodocosahexaenoate.
9822866	-0.13868502 8.065914 -3.0087342 -2.5721643 1.7535633 -6.9236927 -10.273383 5.4318504 -5.1843314 3.7934415 3.723544 -7.078107 0.66079664 10.90602 4.5808935 -1.8950698 6.183648 3.7413166 -7.8202763 6.9391985 -6.7096486 -1.6973431 -3.8976486 -9.421585 0.020924374 0.5646329 -1.4424405 10.412395 -5.469451 -5.3915243 -2.4513736 -1.3500336 3.3342996 4.0755386 1.4697195 4.53295 3.5316825 5.787821 -3.2672002 1.6103332 -4.5139713 1.064157 5.92165 -3.1258292 -3.49726 -2.7877812 8.566632 -4.393925 -1.7305651 2.7792358 7.40512 0.12760682 4.253492 2.1887581 -3.3357346 -2.4993832 -3.5935898 -6.379714 -5.291253 -1.0312383 -0.31721157 -3.4472437 -1.7283095 4.8636494 -0.6547253 3.095396 -3.9714644 -0.21940273 -0.5496881 2.8395705 0.51752615 2.9642923 -1.897518 -0.18172857 -1.1712275 -2.1076357 -2.958176 8.952857 7.492946 9.97426 1.2052267 -3.7554684 2.5928628 3.3659117 -1.7510363 -3.074398 4.2456365 -2.6256845 11.469265 -3.8414068 -1.1993779 -4.2226677 -0.94118536 0.3981757 -0.6202425 2.4401832 -3.0935197 -1.3260864 -8.661363 1.5583833 -3.5770397 -4.953916 -8.030658 -3.2875557 3.8790798 1.7586052 1.9179745 -6.504105 0.23327109 4.345537 -1.2723885 -4.007779 -5.6487665 -2.3545344 9.752044 -6.7184086 5.185391 1.8913406 3.484652 10.192541 2.6445146 -0.28409207 -7.4165463 0.5936376 9.721329 -9.175386 6.969119 7.9315467 1.6875738 5.3048396 9.90337 0.058666587 -11.355499 3.2302747 10.616267 3.802716 -1.9951946 -4.947663 4.2967443 8.354654 -5.800922 0.7106163 1.5803372 5.8878775 10.732915 -8.413311 -3.4209871 3.5503018 -9.140213 4.6802053 9.37195 -5.9198174 -13.21697 1.4253062 -2.8888893 -0.07790821 6.065712 2.1017988 4.668456 -8.002709 -2.8976848 0.18062752 -6.739079 -6.4368978 4.725118 -5.824273 9.874723 3.998668 -2.717995 -2.5529828 -2.094616 -1.3258679 7.109908 -1.7488449 3.0755281 -3.6071084 3.541858 2.2818048 -7.907887 -2.2285867 11.26188 -0.43787983 -6.3613744 -2.3428552 7.638595 -0.15891665 -7.5974665 5.0603275 -1.9039224 2.139989 11.964687 -0.61348677 -0.03834781 -2.192284 -7.851925 -0.91890365 4.0813684 0.3286582 -0.66195494 -0.99087757 1.5832396 -12.302075 3.0105546 2.8937654 1.0655518 2.7211728 3.3957553 -2.8886883 6.998908 5.9279013 -1.2712799 8.48973 2.477061 -1.4483114 7.71959 0.10803303 -4.0951204 0.8787588 -0.95520645 -4.6109715 3.8776598 -8.194465 -8.034869 -4.7080903 -10.959332 -0.5507224 4.3172817 -3.1582625 2.0644364 -2.6588252 0.48302948 6.7250056 3.4149861 -3.7405872 -1.5807457 0.7824376 0.27643943 1.4342765 1.822865 -1.1647288 0.40893313 -9.232956 -6.8637466 0.10680078 -1.9030831 -4.847126 5.5234537 1.94415 -5.6403646 3.403754 5.36466 7.303857 5.4690347 -0.7909419 -6.423814 0.97632563 6.7915998 -8.180627 0.8757278 -9.000839 -2.7458267 -3.1343873 -8.216791 3.0407777 -8.668597 -2.8481266 -1.6115774 -0.9980872 1.9562392 4.1164265 0.751675 -1.1033592 0.084989995 12.146757 12.248583 -5.0694127 1.7604601 3.5881343 -2.8238797 -3.7046728 -9.790577 -8.352812 -6.2751083 5.2887454 4.6214266 -6.138606 3.8378935 -0.64764106 5.72361 -0.5985444 2.6885612 2.1225832 9.80863 -2.61748 2.5767994 -5.9672837 2.98051 -1.0419986 1.5320122 7.18042	Carmoxirole hydrochloride is a hydrochloride salt obtained by reaction of carmoxirole with one equivalent of hydrochloric acid. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. It has a role as a dopamine agonist, an antihypertensive agent and a platelet aggregation inhibitor. It contains a carmoxirole(1+).
86289631	-5.8345413 13.515039 5.430831 -1.6086621 -0.47484174 -38.092503 4.3102765 -2.5172467 23.68089 8.23102 -1.0575817 -7.9372387 -19.799131 16.169756 11.004794 -3.825589 12.198189 -16.953932 -48.241653 21.115074 -11.4552 -31.008005 -20.471823 -7.7185683 -18.491909 3.715515 3.1924448 13.602787 4.0934525 -12.184004 5.4014854 -3.7641592 3.8953528 16.898611 34.844913 -1.3102968 -9.900591 20.272472 3.193445 -0.43770516 -20.723251 9.457391 -4.421738 -0.2739676 -5.187155 -2.807132 -2.7111957 12.3459635 0.1297549 41.24107 14.148671 -6.9091578 19.860554 1.0199409 31.13536 1.8137702 -9.154758 19.051159 -8.211174 -2.3107865 7.924198 -13.4848175 1.1927576 12.365301 -12.905225 0.74860823 9.376032 8.695493 -0.08450937 -14.979749 0.41700792 8.413986 -22.773003 9.696851 0.23930514 -13.493108 -35.671375 22.128756 -0.23520151 7.0879636 -21.5894 -12.390228 -9.65832 7.1876273 11.000199 -5.6971984 15.863079 2.6101391 15.419007 -7.197135 -4.535699 -0.37820297 -1.4909421 6.5122733 -5.0005946 -8.964347 16.450817 5.757123 3.2823153 -9.1025095 19.459759 -4.788686 -25.539886 -0.59674084 19.091516 9.355922 -3.1211624 -0.81466705 1.4231992 9.981918 -14.968386 12.337252 6.7930627 -3.5017517 28.21972 -18.601217 -6.44273 11.397578 20.20708 14.503048 16.785126 6.987661 -18.822308 -7.799718 12.281163 -39.777435 33.59483 14.866594 -25.321568 15.817103 -0.14876884 6.7388206 -25.969673 33.353783 41.280094 9.534216 9.093578 -6.854126 28.991123 28.216293 -15.991227 -1.4564289 4.4982824 6.947211 40.344654 -13.83199 -14.719219 30.469654 -25.374544 3.121154 15.572345 8.591704 -18.735714 8.381941 -0.36964533 9.505846 35.313267 17.955385 37.679382 -10.387302 -35.991547 4.114756 -15.228897 -0.6449571 9.961346 -4.3952765 53.672523 17.119629 -23.589737 -0.9850828 17.382292 24.846704 13.220226 -0.8389456 -7.0296707 0.41361046 22.060173 24.795565 -6.2550955 -4.4983406 -21.319946 4.069115 -20.342676 -0.050659128 0.3250308 -8.778356 2.832693 -13.409224 6.7549725 -1.7745484 12.178651 11.3877735 6.2047668 13.083266 4.548621 10.974652 4.4816375 1.2553903 4.3995175 5.1835556 1.8219357 -2.4627893 10.832164 27.75144 9.882465 -0.57613313 -4.4356046 2.682104 -0.12180609 15.398531 3.7740846 -6.7636156 -15.008252 -9.009224 -10.546972 16.69116 -1.8537856 0.86922324 7.5383897 -10.383928 -4.489962 -2.0047796 -0.7764589 17.649351 -8.16858 -18.297194 -18.853254 6.473268 9.907888 9.182322 1.3121822 5.9980593 5.714996 2.2850096 -5.192192 3.1529777 20.423502 -2.294985 -27.502728 -12.895292 -6.97908 -0.95497644 -2.1996486 -3.9998572 16.019672 4.6021757 4.4107547 -13.348666 -4.874468 -7.572132 7.076091 6.287545 -13.391765 13.074228 12.027947 16.601076 -0.16373363 -27.241306 -10.884882 9.955048 -15.540476 -9.949155 3.2840545 -3.4627008 3.0046895 -5.826175 11.836507 10.435064 19.587017 -3.3694515 2.217279 -2.4019878 2.3399634 2.5109997 28.043015 23.475174 -4.24794 -12.649874 13.334557 12.492851 -1.9257464 -6.1452284 4.5494885 3.1265752 17.278267 -16.756126 -11.485221 -9.637391 23.661201 6.7716002 8.505822 -11.869156 33.28717 -4.679725 6.4092007 -29.623661 -5.3569293 -8.87343 14.088368 6.6373954	S. flexneri serotype 1a O-polysaccharide (O factor 9-positive) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue and by addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (65% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 1a and shows the most common repeating unit. It has a role as an antigen.
23241229	-0.30753174 6.223403 2.8689723 -3.184932 -5.0472364 -10.020984 -1.1229396 -0.34388223 2.6105437 2.2485948 2.93924 -2.9366632 -4.3058047 2.2783067 0.2078864 0.8509486 2.6041873 -2.2853553 -11.24117 5.5625024 -4.4615636 -10.244088 -5.7922983 -2.8284287 -3.4056637 2.7769935 2.7534823 4.0912375 -0.023091748 -4.8915114 1.2701494 -5.301288 -0.47185624 5.1026425 7.6989646 2.309073 -2.7041261 4.9770365 -2.0515428 2.0893364 -6.3827457 2.0105727 2.333187 -0.6232104 -2.1616619 1.3334751 -0.33305356 3.962369 -4.0822997 7.502664 5.4023795 -1.0938873 3.6255739 1.5089144 4.198328 3.0797765 0.5637362 6.863902 -1.7070512 -1.3280792 4.0522366 -4.7286406 1.8894681 6.8181014 -3.352114 -1.8995479 4.7517605 2.200731 -0.8628683 -3.1092904 0.38441196 3.517835 -5.3505716 -0.12355372 0.17547525 -1.2762536 -4.196984 4.630553 0.9359061 2.3555467 -4.6061463 -4.91361 -1.0621977 2.5289915 3.5130813 -3.762662 4.1988506 2.0580397 5.3433056 -0.053191334 1.0581074 -2.126715 -1.4905002 1.7754892 -0.8425793 4.317092 2.7128625 1.3258543 -3.5600586 -1.9774138 5.228309 -1.8878924 -6.693798 -3.357763 4.6568108 -0.4117756 -3.2162504 3.025316 -0.35095918 2.8839023 -2.9601896 -0.6519368 0.95375115 -0.99128747 8.915033 -3.9458098 -3.0607865 2.2773502 4.915601 3.3266168 2.0471442 1.5738742 -6.3990793 -1.0534394 3.0163627 -6.0533047 4.8276243 7.515164 -5.035898 3.5964398 0.16253288 4.0816607 -8.831573 5.3604155 10.980764 -0.18284133 1.6215515 -0.7679068 10.947243 4.531253 -2.4728665 -1.2396964 0.35038948 3.5302858 8.071528 -6.688933 -3.866813 6.3333077 -2.7697806 0.36418718 0.5917518 3.2983508 -7.0647335 1.5458696 2.485929 2.519055 8.760074 4.8475103 6.765836 -3.0769672 -7.321416 -0.93278706 -3.6300752 -1.7269616 0.54551405 -2.2529721 12.282793 1.5475307 -5.1482334 0.8208203 1.9468619 5.005868 3.9909763 -2.3661616 -2.766519 1.6941096 8.624209 8.58324 -1.6459126 -1.9870615 -3.8228185 -1.7288876 -7.2652617 3.6324222 1.2964029 -0.67973346 0.4513306 -0.45977002 3.0791657 1.1427428 4.9260774 4.733277 1.8507177 0.18191536 1.0178933 4.454254 5.391105 1.8866514 1.2775842 -0.24931571 0.3490129 2.1569598 3.627666 5.844289 3.5533333 -0.7702559 1.7232324 -0.8580091 2.079135 3.795466 4.4734125 -1.012191 -3.2105255 -0.76098466 0.76621956 2.6103363 -2.722767 -0.8177674 3.5752091 -1.1805348 0.5594797 -0.5435729 -0.96310145 5.8994617 -5.974544 -3.5498836 -3.0379603 3.8265307 -1.3123441 3.142532 1.2483261 1.5181302 -0.013520554 1.1022414 1.7459611 -2.4159698 3.6825068 0.7959862 -6.3273735 -5.5504227 0.13545248 -0.6046925 -2.546991 -0.5237011 5.6410403 -0.9530587 -2.1660123 -0.4347909 -2.6593173 -0.5061427 5.307273 1.6081882 -2.819587 4.8132844 2.1684973 1.7430437 1.9743625 -4.020841 -1.5199912 1.9408826 -2.6326578 -3.288529 1.3029691 0.7594665 0.2522287 -1.1049733 3.8934925 0.38278902 5.494198 -3.1165104 1.9350075 1.1205459 -3.0535798 1.6257317 7.3123016 6.9323363 -0.31581104 -2.8164208 -0.09309151 1.782652 -1.2201341 0.26190865 0.66664493 0.6219763 5.4356756 -3.9317791 -4.721898 0.026013955 5.918335 2.0467224 5.0131307 -5.45132 10.781098 -3.9168556 -1.8657494 -9.851536 -1.6006496 -2.3169408 5.5043993 3.7649515	3-deoxy-D-glycero-beta-D-galacto-nonulosonate is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid It has a role as a bacterial metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid.
45266904	-0.06125159 23.110228 4.758266 -48.056477 11.750348 -40.603092 -5.065871 36.208633 -22.090464 11.013765 14.84973 -38.752644 0.5211005 -29.49205 -16.20951 -27.028086 -3.0797737 7.6149545 -41.195133 12.443448 -37.19799 -33.124153 -17.72168 -57.450104 -12.640693 31.579762 23.982634 26.010511 -29.451082 -40.806778 -1.6873975 -25.924002 5.6723156 40.37387 18.838194 30.037405 -16.807924 52.151875 -2.8085334 56.041336 -15.90823 -21.369371 -7.6787415 -4.1732044 -63.962715 0.63612515 -11.723354 24.538506 -16.463785 39.409206 28.36474 17.786951 16.30958 31.397549 31.690765 -18.845163 25.277113 2.9294713 5.009047 -18.757553 -6.018469 -30.125433 36.44044 35.515472 -10.778543 16.716501 18.572226 7.83647 10.005941 3.8697214 6.014494 21.055164 -37.823452 18.419374 -22.840696 -4.4987764 -21.250162 5.937005 8.743175 26.40574 -51.49432 -30.10789 -13.412835 36.555 27.653912 -14.62404 4.401428 32.009834 47.107086 -9.885763 0.65361154 22.967226 5.6829433 23.098927 -3.3716052 -3.4620156 8.0286255 -11.7661 -3.0167875 29.002693 18.344692 25.255974 -26.59472 -20.187628 -19.058592 -1.8692541 -8.73862 0.5508867 7.427881 48.911797 -39.312515 -1.0618552 -40.307545 6.452838 7.371587 -14.374617 4.982355 25.717072 14.778122 43.90588 36.455555 5.799346 -36.889545 -6.6700964 18.92231 -54.097378 51.199665 58.484383 -2.9261887 29.221935 63.06908 -13.127541 -24.974771 38.74988 36.875168 -14.731183 -4.741758 1.7600133 82.364235 -2.505128 -15.650809 -7.606404 13.9617 41.654697 53.942883 -72.57771 -22.075138 47.37629 -48.21804 6.9572654 21.657463 -1.1420643 -22.763327 17.207382 -20.5489 10.581413 51.98851 38.358906 63.041924 -14.127276 -65.492035 4.147848 -31.290033 -39.1954 26.540155 -27.48517 53.6536 33.482468 -32.918736 18.354717 2.5751016 33.37796 5.813661 4.5734916 -4.608659 -18.495543 75.66602 48.36998 -70.843765 -76.912895 31.352915 -9.829224 -29.505976 20.107454 42.652355 29.687925 -11.927581 5.0531173 23.991745 41.69019 40.239124 54.806725 0.41304374 -18.130068 -19.380291 8.945894 13.416633 33.740067 18.599165 -6.7755 -42.936127 -20.970327 19.4511 33.1695 -4.0715103 -31.175943 19.682884 20.54849 15.646257 20.83563 -4.7845793 4.2308593 15.761462 -33.062874 15.883195 9.5598345 -51.25886 -11.874963 34.180454 -2.1203718 -2.5205019 33.191032 -31.668497 27.454756 -74.14898 5.04081 -20.80813 19.812897 -38.183937 30.83313 -3.49118 6.9214263 -50.795086 -24.142029 9.984649 18.02623 48.808838 1.9729857 -12.142832 10.165438 15.364338 -0.6464935 1.5609136 -6.806008 21.572605 -14.713786 6.7720437 -11.160752 -24.109278 26.07371 49.405956 7.773953 -6.4782605 19.080513 -12.744943 -9.050991 48.78652 -34.149788 -4.5371723 -18.336395 13.624057 -42.570934 -6.093366 -9.972302 23.392273 0.45153597 18.39703 2.2505019 41.824444 -27.171436 -25.145456 3.0588965 26.712372 23.883568 30.890173 19.16613 -20.066078 -12.599882 -0.88477594 -10.263892 -32.282234 -1.0157869 -1.2241604 -4.2086997 46.461525 3.130518 6.2634254 5.1365867 28.553026 1.5979722 62.47049 -5.106317 33.408905 -7.356336 2.0539012 -44.28012 23.890594 0.60084355 32.429157 25.7225	PAL is a polyamide that is an oligo-L-lysine derivative in which four of the lysine residues carry adipic acid, which is linked via one of the carboxy groups to the epsilon-amino function. It is used as a haptenic carrier. It contains a L-lysine residue.
45266615	8.362215 21.31276 4.6753817 -7.677546 6.8982553 -24.213934 -5.4845543 15.553207 4.1091566 13.362076 15.64117 -11.842274 -1.4920762 9.368036 6.764133 -10.861125 5.512102 -0.96854144 -29.380123 13.202479 -21.244781 -17.544456 -18.046982 -15.8515415 -16.27354 6.2823076 3.6025655 15.989845 -7.8714666 -15.114687 -2.3225226 -0.9442717 3.3755512 15.107158 16.917116 8.519206 5.2667704 16.308437 -0.95383584 4.679216 -14.335094 1.6130486 -2.0642266 -7.0387664 -15.817027 1.278878 11.43043 -3.1183822 -4.304502 4.56288 22.513447 -1.3760638 13.975746 9.386145 16.571014 -4.3668118 2.6856337 -4.0026784 -10.446849 -11.673822 5.6843553 -10.265167 9.102618 11.633663 -4.6192365 0.5975862 6.505601 1.8129928 3.3254414 2.7440767 0.6691717 9.947377 -19.542633 5.4524083 -2.9436688 0.9793924 -20.11601 6.3946342 7.558893 7.1354523 -6.2994328 -11.658082 -1.0767702 6.11482 1.6148586 -2.2423499 12.397274 8.368628 15.80711 -7.156872 -6.284936 -3.6021256 4.0783877 4.8106403 -8.338479 1.0960188 14.665306 -2.031201 3.1693742 2.6458068 8.478697 5.322291 -10.458503 -2.1588225 -0.6305742 -4.304432 0.05504951 -4.0887003 7.444526 20.36728 -17.95086 -7.146217 -12.318332 -2.7084954 15.6993685 -0.7526736 -0.85696757 -0.5682585 11.57828 12.725571 18.325027 -5.5647383 -24.678844 -0.31816992 13.264201 -22.898865 28.81228 14.653048 -1.0202336 19.807146 12.568568 0.73577905 -18.406605 18.393566 24.557457 2.5033913 6.538512 -2.5949624 22.886726 15.638745 -1.0069895 -5.8010592 4.0353074 16.329878 27.586878 -21.296963 -3.6700177 25.069447 -22.672886 3.388557 17.239603 -0.6528337 -22.418999 1.2176483 -5.544783 3.2436433 17.266935 18.122078 19.538908 -13.302874 -10.968079 1.9572241 -21.765472 -10.356682 8.39327 -13.385818 28.245737 11.08955 -17.281712 -3.3361135 5.5536027 9.260547 13.538575 -6.8184814 3.3409822 -8.413076 22.020107 9.149846 1.0141582 -4.245561 4.5371146 -0.5191373 -7.352402 -4.805423 11.503468 0.03571324 -4.823513 -2.017919 1.6578026 -2.2176185 17.44309 9.809831 3.2197762 -3.4682078 -9.638728 2.2449763 3.219369 -4.6491337 -4.7852087 -2.674996 -7.671293 -14.430506 11.398017 17.66962 2.3130493 5.321861 3.359854 -3.4427483 15.235097 14.149802 3.19213 5.0337152 -0.07742499 6.250362 0.74819577 11.706092 -4.505519 8.384826 11.064671 -0.8552213 -0.48282495 -11.054269 -9.548013 4.5863304 -16.114986 -11.21559 -0.74985456 -0.6925696 1.870413 -4.4726286 -0.7642366 15.284229 -4.289748 -6.600082 1.1407666 1.9730012 14.878631 -4.808014 0.2172066 -4.1974883 8.671424 -1.9557 -2.7732544 -6.7435184 11.591058 -1.8665438 4.4278255 -5.351416 -3.702538 -0.56364954 13.355215 10.029368 7.0872874 -1.723278 -4.648901 8.665691 5.498741 -18.358898 -2.7401638 -5.707291 -1.9759955 -7.8827224 -4.360399 -1.8011962 5.1009345 -5.1028767 4.647576 5.9621706 8.861048 -3.8637254 0.6778561 7.384229 15.661645 1.4230809 24.245161 0.7415754 1.062447 -11.234568 -1.7469218 3.8722339 1.841512 -8.911858 -9.862661 2.3900208 12.47574 -9.854026 1.5161626 -7.1189513 6.6796927 -6.284431 16.82838 0.4976434 14.750048 -6.4401445 3.8625863 -17.254145 -3.8950279 10.4935 5.7837925 6.7260337	Thiophene-2-carbonyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of thiophene-2-carbonyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a thiophene-2-carbonyl-CoA.
188235	-6.1281295 4.1888423 -5.241138 1.295582 1.5430664 -7.3865933 -5.696619 3.6760936 -3.2771225 0.5213673 0.89983404 -5.7862463 2.4450085 11.26325 5.527946 1.3331096 4.7564707 4.6865788 -11.758001 6.0547414 -7.7336144 -1.2513411 1.3424594 -8.111759 -0.641666 -0.2510591 -3.843367 8.000644 -2.6666555 -2.0877457 -3.5673618 -0.40629798 6.7825437 3.4601262 2.6411936 3.6578832 0.62366194 2.9016628 -1.2186627 -1.2279732 0.8489217 -0.73870254 -2.8958318 -5.672385 0.6906358 -3.7786372 8.836538 -2.1463299 1.0818396 4.159597 5.4548016 -1.3225361 6.6047206 6.1644526 -2.4492002 -3.535831 -4.832914 -6.620896 -5.9598546 -0.58082414 -5.742753 3.8102298 -2.0164502 -1.0367012 -3.3111734 1.6741815 -2.6215396 1.347134 -2.194998 2.6588573 0.72263485 5.7082777 -1.9824443 -2.078224 -2.1865842 -2.6813097 -6.048055 5.681254 12.626957 10.14686 4.427384 -2.5798056 1.3954357 3.0525835 -2.5863562 -1.434093 4.6481647 -2.454001 7.7448 -4.1378546 -1.8760335 -5.5600905 -2.8127775 -0.86415994 -0.80605197 3.6531737 -2.3067713 -1.8619512 -6.831745 -0.75349367 -3.2268965 -6.166098 -9.419368 -5.2381563 9.412187 -0.8826395 2.880169 -5.491125 -0.9605143 5.5241 -2.6093812 -7.751347 -5.3878784 -1.7785752 11.066796 -7.5057383 5.9150033 0.32127824 6.171946 9.602579 4.3605924 -3.5357194 -11.244352 -1.7824409 12.153261 -9.1809025 9.3863 6.1060553 -0.3936735 6.6183176 8.941094 -4.7277164 -12.227904 1.5034034 14.008466 6.1006603 -0.104555756 -10.36855 2.9467828 12.584736 -7.1448364 -2.3419213 0.46078217 8.764427 11.472211 -4.0278125 -2.0954227 2.5227098 -10.331667 3.7442405 7.9203734 -2.3904772 -20.659088 -0.3633973 -0.76713914 -4.021089 9.3731365 -2.3740106 -0.8885377 -10.2819195 1.5069754 1.9634523 -7.0044155 -3.9859004 5.709287 -7.787515 7.7771835 3.2590187 -0.79388416 -4.690268 -5.198299 -2.51408 9.381499 -6.901989 7.5147824 -5.676814 -0.061970614 0.35325825 -2.3756964 3.1077554 10.287493 -2.0402505 -3.0821545 -4.613311 9.1452055 -5.96504 -9.486648 5.7916746 -1.0174668 -0.9737916 13.604489 -1.489244 -0.18195125 -1.476403 -9.997148 0.5397467 6.3862233 -3.6057742 -2.862651 -3.0237935 5.155843 -14.87355 7.2340035 0.79317075 -0.5669268 3.8751566 -1.3169643 -3.652866 5.9720592 4.4062233 -4.132171 14.734012 3.6632025 1.785247 13.090151 1.5062296 -1.2466997 2.7253463 -5.3276725 -3.6381161 5.096719 -13.955397 -5.4973316 -4.5386786 -10.725144 -1.3407792 7.047019 -8.330912 5.5662 -7.309669 0.7431811 7.931263 6.5396695 -1.8917071 -2.0013943 -1.2102628 0.68918645 2.1395068 3.936435 0.12195774 5.1799073 -12.456845 -6.749089 0.8296908 -0.01613912 -4.802762 5.7599864 3.233818 -3.858884 4.615798 5.842769 7.267465 5.158635 1.1361153 -8.496746 1.8314469 6.938526 -13.85991 4.7379737 -6.9291606 -2.076864 -2.323972 -8.912587 3.2046838 -13.954687 -0.22132309 -0.78627086 1.7638917 2.6288347 4.3229275 3.8469253 -3.1111798 0.24678704 15.875575 14.869199 -7.0494943 7.534385 5.173849 -2.4193258 -6.246289 -9.461345 -12.824665 -9.538505 6.4572887 4.5189457 -9.614967 1.9338077 -2.0748544 7.999388 -2.8143857 0.89636517 1.0908452 11.126272 -6.1388273 3.8705738 -3.0710576 3.731735 0.6822769 3.4859393 2.486992	Hamacanthin B is an optically active form of hamacanthin A having S-configuration. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp.
24778721	7.843786 13.9456415 4.9566555 -12.3369665 4.677225 -11.786995 -8.5115185 8.251938 -13.170456 10.675202 21.149336 -14.30557 6.60722 1.3817914 0.29761013 -9.36806 2.1757243 12.334727 -24.63783 2.2293801 -7.0257254 -7.3772726 0.33126777 -20.4402 -10.974237 13.260506 0.2475512 22.353632 -12.113206 -14.501728 0.31852973 -11.793611 -6.4371605 9.866884 21.523132 14.1258545 -5.361717 27.684156 -1.8460064 12.333247 -2.942461 -17.10054 -5.2054124 -7.4848886 -21.591421 3.7277026 0.7023256 3.8066666 -3.1384401 8.079342 19.128475 7.0042443 15.360992 9.198299 11.5673275 -15.373729 0.46113014 -1.8269504 -2.5129535 -9.463381 -0.9213522 -21.611752 2.501403 25.557983 8.595156 3.8809135 2.552884 -3.8936625 11.9082985 -11.787936 2.5405724 -1.4780841 -11.691404 10.163197 -2.5715156 5.843094 -9.603329 14.946245 6.230996 7.2194085 -10.930687 -0.965023 1.6484038 16.36615 3.2959466 -0.85172313 6.454298 6.1584024 25.51508 -14.145614 2.4485035 9.665586 15.926462 -4.985275 -4.6409717 -0.30114865 6.96285 -0.42648125 10.975941 12.44701 11.538346 7.634698 -9.257338 -1.7056406 -21.720692 9.341078 2.513221 -3.2240326 9.890086 21.196976 -12.190157 5.0123887 -22.273746 -5.785162 4.4651585 7.8292074 -9.855956 10.326588 13.30565 17.153265 28.38653 2.7519035 -7.3335347 0.51084626 13.552042 -41.147556 21.761593 28.608902 -1.3942271 21.150757 22.453835 -15.668053 -10.567551 9.092852 17.281803 -3.6035604 9.83606 4.0973425 28.027742 5.8759775 -11.094316 2.0299017 2.0266013 8.835273 24.30792 -31.99781 -6.129711 25.043474 -18.54623 0.9323052 5.3833885 -0.32974073 -21.253363 4.021733 -9.259397 8.500038 7.0182076 22.706917 33.21199 -5.0956554 -21.851488 10.505347 -10.999739 -14.2523 19.646189 -0.18040954 9.971602 22.145771 -10.951448 15.468712 10.858224 20.614954 -1.3437622 5.7043157 -3.2258186 0.44331014 32.056393 8.77367 -19.027359 -20.42786 2.132551 5.5012465 -10.700498 -3.0828152 15.403034 7.5077324 -7.908736 1.6319835 8.738763 15.316061 7.3649063 28.530815 -1.1894599 -3.5388389 1.6674122 4.454253 7.094119 12.583515 8.998974 5.127289 -11.574807 -0.86727947 6.555045 4.4605365 8.612941 -9.74245 1.7976217 -3.9525504 4.4092803 2.1235738 -10.697088 -0.3180578 10.487282 -18.34927 0.21347798 -2.0408084 -5.568896 -5.048568 20.37289 -6.9609175 -8.141966 16.16386 -13.0979185 7.9135723 -35.724342 4.139692 -14.364407 -1.675758 -9.330634 11.6909075 8.774613 7.323199 -7.798068 -13.5447235 6.162435 1.8491642 25.293575 -3.659595 -14.576246 -4.766092 -2.5849946 -2.454188 6.958092 -7.4498744 5.4752088 7.145039 0.50077283 -1.1372037 -6.1715107 19.691502 12.690471 3.1386352 -0.2625079 1.7065524 5.8852906 -6.733396 14.771222 -12.6725445 -15.078029 -10.815364 8.870808 -11.244849 -3.4643736 -11.461521 14.775252 0.92960584 5.8503942 -11.263159 16.433586 -7.0418797 -11.375676 -4.578288 5.590056 4.195417 3.6100242 26.611498 -5.2815256 -7.6389217 15.706341 -9.094162 -8.716257 1.6546435 -10.148411 -0.30572742 17.076685 11.615337 6.3774505 -9.010319 12.154736 10.747766 16.53552 6.4622817 13.071485 -4.0908117 12.333194 -11.272787 3.6019742 4.5285125 6.1323805 9.63808	1-hexadecanoyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:4 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5E,8E,11E,14E-eicosatetraenoyl respectively. It has a role as a mouse metabolite.
132282510	15.9137535 106.4307 0.5310608 0.6279049 37.96694 -143.75433 -36.452995 66.46757 76.51462 43.27069 47.94986 -89.20623 -35.845325 104.76459 32.606064 -21.055935 32.25784 -15.366896 -181.13177 74.82487 -71.64154 -67.57807 -105.01021 -35.03172 -74.040184 6.4868226 -22.699999 63.93568 -1.4728606 -66.33615 17.534327 18.592373 26.423813 47.34525 111.46676 0.15548763 9.407405 60.8012 22.02457 -45.436493 -52.77585 33.439713 -26.70977 -27.344162 -66.357834 -6.8389683 24.048729 13.682746 7.6198044 56.091724 81.8549 -25.62151 46.938137 44.306614 71.98004 -28.121525 -17.311035 -20.788948 -59.78936 -46.704567 15.952254 -35.3842 36.090775 45.623886 -49.973103 -1.5238217 15.7422 29.937052 15.084358 6.6046414 8.769177 16.012882 -86.06158 27.939547 -9.959315 11.599865 -90.67862 82.78849 25.58639 39.6863 -27.422659 -54.931732 10.2905 36.725517 -10.110452 1.01181 77.31155 32.412277 58.698307 -65.46616 -23.594995 -33.493153 24.582424 -3.007244 -34.846424 -11.330771 58.03112 -15.359958 6.990906 -11.739051 26.235184 14.110059 -89.390465 0.79603106 46.435863 -9.504225 45.802696 -7.181529 19.90926 75.21203 -63.863964 -5.319647 -25.656757 -24.759386 110.11396 -30.047636 -5.126476 5.9914465 96.41873 58.7015 85.14204 -12.165724 -143.62538 -7.9699154 72.62916 -91.58823 151.89207 57.73579 -30.263577 85.60113 31.243261 24.704735 -92.22484 98.2171 165.50745 20.926207 52.78643 -7.1348968 98.30082 103.47075 9.3328285 -28.715738 29.4347 58.954147 141.34578 -41.5018 -36.050446 136.42032 -113.13061 13.184222 99.723625 5.93555 -140.00426 -3.6065564 -29.640871 37.753593 119.32075 82.958015 97.16351 -60.367634 -51.622288 -13.860029 -125.17023 -28.074389 32.033585 -71.931465 195.51361 48.905342 -48.89096 -19.989904 40.00997 8.261678 87.37048 -51.55057 19.211786 -19.27038 73.19692 11.464381 38.046326 35.36148 -27.611486 1.2501371 -19.284739 -38.42442 74.50657 -26.121902 1.8234639 -35.079884 7.5518775 -49.121407 97.04572 8.995153 8.57871 -3.961886 -32.613964 40.53667 -13.065108 -43.010017 -23.61207 -9.698719 -1.8903724 -53.809395 50.353813 77.846504 47.49416 32.645576 10.562566 -52.167576 53.284832 62.10624 24.93851 28.822863 -15.357209 60.85846 -10.738592 74.161285 18.356812 51.146656 22.611364 -36.45131 -19.208815 -131.95616 -35.432766 21.881771 -56.414528 -70.83776 -32.801884 -41.45127 39.961708 -35.91869 -1.8175247 55.379173 1.7503071 5.2809114 -25.724539 8.529131 84.296616 -6.936261 -22.063574 -31.520203 14.905216 -51.650806 -39.34305 -9.348261 47.04801 -11.771878 13.74567 -47.101677 -6.8891525 -22.789188 48.446926 42.89099 28.052454 10.936854 13.128406 75.803345 -15.867212 -120.343414 -39.89214 -13.028638 -40.907364 -26.291864 -12.649644 25.373243 10.52197 -29.751726 19.802904 24.244732 9.342381 6.2622924 11.060757 44.066547 42.925972 -30.461182 123.18536 38.460194 27.6294 -63.570248 3.1641524 27.860207 32.305344 -59.29916 -19.467548 4.9439197 38.027905 -79.127945 -10.693615 -55.269722 31.731844 -35.026394 20.470224 -31.108078 90.74053 -36.17247 19.03907 -66.48979 -30.360403 10.808518 1.1503263 26.049456	5'-GAGAGACCCAC-3' RNA fragment is an RNA fragment comprised of three guanosine, two adenosine and four cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-G-A-G-A-C-C-C-A-C.
91828285	7.1929703 23.368347 4.9489303 -10.064988 7.9429927 -27.140453 -4.2931743 17.820848 1.8586295 15.712225 17.89517 -18.794796 -0.25462043 7.7582154 5.4072638 -9.839632 7.476768 2.7355564 -38.73385 14.499667 -22.029724 -19.725111 -18.113956 -23.448362 -18.131207 10.751788 5.0520787 23.454638 -10.419033 -17.033457 0.8258125 -2.849328 1.993526 19.178162 24.427143 11.729366 1.5302455 26.107439 -1.612083 6.8387165 -12.993103 -4.242947 -5.998289 -8.769332 -25.049614 0.72253025 5.9256005 2.360226 -2.6003017 14.285453 23.775286 2.6558108 15.806685 13.806906 20.228598 -9.768032 3.5745635 -0.41589665 -7.472325 -15.918544 4.1210375 -19.193441 12.696654 24.488731 -1.4025202 -0.55694693 5.9334846 0.48483783 7.3111124 1.8062084 1.2735863 6.633154 -23.727276 12.844966 -1.9673336 4.4809117 -18.260447 13.782875 7.4000626 7.418129 -12.904786 -9.4218235 0.42128927 13.990241 3.2210665 -4.1014185 14.381388 7.66802 23.957788 -14.120878 -3.0110097 1.3875921 11.379535 2.3396752 -5.798029 -0.9411428 14.055626 -2.6449163 8.873669 6.972342 13.418071 11.637089 -15.320683 -3.1995273 -5.3026266 0.93930715 1.2718241 2.0701623 9.523588 26.92889 -21.032925 -1.6948693 -17.96582 -4.138723 13.88287 -3.4637742 -5.2366157 5.654984 17.03892 19.215914 24.25217 1.2636491 -27.344309 -0.50507337 13.716633 -30.48532 32.758812 22.53771 -5.8461976 24.746178 20.342083 -3.364388 -20.405256 21.518932 31.088589 -3.0313845 9.506266 1.9090897 35.01513 16.240446 -5.998548 -5.133827 4.9711347 19.585825 33.436142 -32.004395 -9.402108 31.799118 -29.242865 4.670326 16.96772 -0.51699734 -28.857027 6.6350207 -10.337356 7.936535 22.825039 26.898521 32.62644 -12.753234 -20.267984 3.1872787 -24.797853 -14.051297 13.454519 -10.24055 33.41201 16.99755 -17.904215 2.1684265 8.514037 17.48406 11.986431 -5.519508 -0.096769154 -5.8669195 32.493256 12.2458105 -9.445651 -11.62087 2.0376394 -1.726188 -9.755705 -1.2179496 20.221678 4.7866163 -3.6954956 -4.4306874 6.949873 3.8645465 16.575508 19.8458 1.619975 -5.566449 -4.2185564 9.852275 4.30027 0.1587094 0.72300315 -0.77690446 -10.691962 -10.393627 14.365849 16.920193 4.8534846 -1.422329 2.5820928 -4.72492 12.94547 13.193515 2.503247 5.125063 3.7974124 -2.324335 1.251005 10.605701 -8.907844 6.518709 17.744434 -4.887556 -6.099227 -3.782708 -10.350803 11.499186 -28.121584 -8.284821 -10.176823 2.2876315 -2.1298432 2.8671186 0.7481848 13.731062 -9.266356 -8.256149 0.71807265 1.5923684 24.534262 -4.309613 -7.17686 -6.488022 4.657746 -1.3723499 0.8743371 -6.9629984 14.711589 0.9482963 1.2109255 -10.48483 -6.9460354 4.607866 18.77414 7.9448876 4.575512 3.2111926 -1.7177031 5.558752 9.5885725 -24.628614 -9.914737 -4.681501 -1.7949238 -12.987192 -5.5215483 -5.247278 9.7008295 -2.8715534 10.423449 -1.1931746 14.160911 -8.516439 -2.7734404 3.1388745 11.917052 -1.3341228 22.541628 13.422596 -5.873107 -15.200157 4.9547105 -1.1063335 -2.5842931 -5.35851 -9.587098 0.2002813 17.945835 -6.7484794 0.73768675 -7.7457767 13.223431 -1.5788915 17.932755 -2.970388 18.703531 -7.1271667 4.4266267 -21.969025 0.8134688 8.741292 8.396959 10.187259	(3S)-3-hydroxyoleoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-3-hydroxyoleic acid. It is a long-chain (3S)-hydroxy fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxyoleoyl-CoA(4-).
5034182	0.83416665 6.9680233 -5.233813 -2.705101 -0.70720947 -11.711977 -8.132835 6.693971 -1.1946813 8.029765 13.807226 -12.889779 -0.308097 13.423381 6.9841056 -6.7371097 4.0502973 -0.891551 -19.17227 5.88323 -10.416919 -6.512842 -1.7527949 -6.5733924 -4.2437873 -2.9180963 0.5778857 9.849145 -10.314171 -5.6650805 -5.586183 -0.76109904 1.9571767 8.212543 2.435718 8.847044 0.61947507 5.74978 -0.57262063 -1.3262174 -3.290427 -0.3115911 -1.0980057 -3.1240902 -5.2535176 1.036471 14.038519 -9.447016 -5.00291 4.623814 9.704868 0.68487 8.702164 8.047172 2.465027 2.8696692 -10.19026 -4.1569266 -9.17153 -3.6096964 4.9474487 -3.0263062 -0.71650726 0.95652854 -4.600179 2.4603498 3.7429752 5.6895566 1.6540855 1.5866358 5.8334446 -2.5311766 -6.0753965 -0.5872256 -5.079686 -4.4504848 -11.041283 9.247945 14.270114 13.091072 2.1471798 -10.559883 -2.567761 1.5812389 -3.657614 -0.8375348 -1.4289023 4.7999244 10.153719 -1.6643938 -3.167707 -3.5920138 -3.6800573 -0.12812914 -2.096749 5.295918 12.35758 -4.542155 -3.5106273 4.381028 -2.8122137 -2.9913414 -11.739262 -0.8562851 1.9176114 -2.281874 0.23535162 -6.4403105 6.0184603 2.0109458 -16.051538 0.89646006 -3.859489 -5.5690737 9.130139 0.083039686 3.5207412 -1.57917 0.14567426 12.425066 10.779885 -3.6196022 -11.502074 -8.37501 9.80107 -6.4497805 11.831317 4.7943525 1.227615 7.3217473 6.534872 -1.554948 -7.7614675 4.158345 7.266284 0.45724094 6.7604284 -8.484346 7.3474307 8.399849 -6.5849185 -2.9172828 -3.0955622 3.5788224 15.132621 -5.7198057 -5.005837 9.02511 -7.762689 -1.3739088 11.865818 -6.449726 -11.370689 -5.5248194 -1.3450578 1.8013015 7.246742 3.4735472 2.4832034 -3.4292808 -2.7806687 3.1979883 -9.22322 0.27840766 8.73429 -7.3516674 10.810689 3.2041447 -6.761306 -4.556234 5.882551 3.807879 9.661946 -2.881377 0.5284829 -0.4558363 11.887408 5.39327 0.22041695 -1.385978 4.5380287 4.830386 -5.9547033 -5.5341616 3.172675 0.24510705 -4.660335 5.224952 2.9035554 0.11443705 11.233307 7.498376 4.018953 1.5858172 -8.756751 -3.9865723 4.1576633 -3.0245037 -4.118081 -4.421251 -5.1681004 -16.613897 7.6530323 9.004386 2.97906 6.4731445 0.78601253 -0.5133429 13.552656 9.156575 -7.0706196 9.171704 1.5354011 4.5838566 3.2108507 0.114040405 2.442002 3.941453 -0.630739 -2.6597004 -3.9873276 -11.723717 -8.767835 1.338863 -6.7745748 -5.3858047 10.849934 -4.8868546 4.5254703 -5.3254867 2.105926 14.169646 0.8922942 -0.9034007 -1.5978408 0.77231014 1.4360627 -2.9748378 0.84971416 -1.6871378 3.471254 -8.887175 -3.4844644 -1.1300001 1.3605347 0.2592693 9.0822115 0.20797598 0.09124991 3.2077844 -0.5711484 7.171528 7.102516 -0.52888453 -8.684692 -0.9447099 2.8517585 -7.9634466 3.2866356 -6.3430305 3.732681 -7.183619 -1.4788265 4.153352 -6.2155995 -1.3866906 -2.5842674 5.5237556 -0.026730627 7.627411 2.3082802 -0.3278466 4.879898 12.682721 13.942211 -4.4042444 7.33239 1.4321058 5.238908 -1.2747573 -9.2129135 -9.849358 -9.932574 7.5443115 12.782817 -9.950724 10.232509 -2.2245255 7.0060525 0.11977854 7.8114223 -1.7180302 9.631132 -3.6441703 2.16573 -3.6223922 -2.2875724 6.3523197 6.3234234 4.3299627	5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate is an organophosphate oxoanion obtained by deprotonation of the phospho and sulfo groups of 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid. It is an organophosphate oxoanion and an organosulfonate oxoanion. It is a conjugate base of a 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid.
91972302	9.79154 10.950858 4.024577 -21.714766 10.058441 -12.102135 -9.054068 20.991102 -19.375402 11.832786 14.933589 -34.900265 0.07478085 -9.828908 -8.639598 -10.012842 -8.387883 19.634878 -28.916882 -4.214615 -20.135508 -13.844664 -3.0682137 -46.55516 -8.742144 35.828224 1.2299733 30.66881 -18.363468 -17.05559 6.276403 -16.247 -3.1651165 18.789577 22.51425 15.660487 -24.488832 49.44372 -12.062324 23.754383 -11.045425 -33.956745 0.34811783 -4.1424603 -33.104324 -2.2013912 -11.070054 10.787292 -1.1957618 23.136263 20.586338 10.692064 18.94491 17.549276 17.246082 -24.926636 5.6947513 -2.1651797 2.6415806 -9.23676 -7.234114 -38.232098 2.595466 45.404076 24.727491 -3.280528 -4.2911773 -2.7414355 9.904096 -10.997248 -3.4203167 -8.069612 -13.68157 20.49841 -3.0334327 -1.2597404 -0.973944 20.335249 4.4552135 3.2144105 -24.639135 -6.8689017 2.8856552 24.891502 7.348046 -2.8387349 15.100584 8.252731 42.5265 -22.688755 12.460923 25.205988 21.037079 -8.179778 1.369406 -2.4964736 0.6183316 -1.0392128 17.480297 26.67065 18.525412 17.580608 -19.61744 -1.1431215 -25.674929 20.662758 4.3645177 7.1510067 12.60873 35.756477 -15.304082 20.561913 -25.289429 -4.6272106 8.816698 -6.397626 -1.384045 13.228147 22.69628 34.70442 38.672947 17.403288 -29.172955 -1.7928315 11.974546 -49.783817 24.31652 36.00355 3.7585175 19.863499 40.763035 -25.707365 -14.03829 14.18886 23.762476 -9.183851 22.397264 13.024226 44.579903 -5.328436 -25.52708 4.179615 3.4745557 18.028652 35.95915 -46.259537 -18.223686 37.669994 -26.19405 5.9425745 10.200393 -0.24778415 -22.389002 7.2804103 -19.248283 12.8562155 23.45326 34.62645 49.17249 0.046185907 -34.127308 7.4212923 -22.171787 -27.160751 23.658081 5.714041 19.43767 33.366585 -14.379591 25.370712 11.084473 29.032303 -6.3242807 2.074223 -10.434249 -3.7950587 42.92431 20.022617 -44.994545 -46.253685 3.6790135 6.140596 -15.998972 4.1956124 27.382492 14.974196 -4.0425262 -0.38273388 22.379944 33.37797 6.880261 43.21883 -12.412922 -2.298628 -3.5300674 7.7394705 -1.6314607 25.688986 19.982227 6.2925816 -23.82755 -3.5248463 12.710842 11.66812 8.218204 -30.77479 2.448865 1.7330154 -2.015237 1.3589687 -11.74935 -4.8594823 19.355433 -33.684788 1.2506994 -4.475173 -26.430931 -7.2861423 27.294638 -16.338314 -10.181254 15.246824 -18.275742 16.109718 -62.26231 4.5724635 -20.453316 -0.84682184 -24.172842 28.727451 -1.2093527 4.1066847 -20.44462 -12.252798 0.3292913 1.1403068 39.06236 3.7323 -12.927414 5.4476194 -6.431971 -15.100656 9.41467 -6.0214562 11.275309 12.405604 9.793447 -9.887325 -12.772089 23.599453 21.606388 -3.6354165 -7.2148166 13.311841 4.16517 -7.6427608 20.317806 -30.319155 -28.045525 -14.182131 3.092516 -20.398561 -2.2035384 -14.514716 16.505426 -0.68345964 1.3463252 -28.42162 27.797956 -11.10443 -21.16345 -15.0632105 0.6807629 5.386223 3.6934662 35.64136 -15.832312 -19.27981 23.192585 -18.005535 -18.714657 -9.440821 -10.583372 -10.169742 30.277319 8.862136 2.7115214 -2.2252657 24.677145 20.792147 24.538628 4.868212 22.47245 0.12679392 10.286092 -27.424925 22.93357 -5.2786903 15.568232 20.991772	(2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoic acid is a C78 alpha-mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoate.
45479346	2.3816264 9.938087 -2.2968848 -19.741299 -8.470759 -13.167342 -7.231369 11.045205 -4.0308504 19.02213 15.443936 -13.290762 11.360459 9.951384 10.087261 -17.290443 11.443761 0.1254004 -34.87742 -9.746454 -1.0341783 -16.5668 -13.328641 -22.634651 -12.886829 -1.4522561 6.9305563 37.912884 -11.395476 -16.583864 -3.3644855 -1.3814621 6.47236 7.859241 27.88616 10.396057 -2.31381 14.742894 1.0983772 0.021287419 7.901149 -7.188468 -0.9166197 -16.55462 -19.79649 8.737379 0.32368279 6.174262 -3.6570485 16.56448 19.661686 -9.545737 22.44771 19.686275 17.598293 -8.001911 -8.204224 -4.271812 -4.9360485 -15.998102 12.803432 -17.052534 2.3821013 26.170036 -10.5329275 8.351173 7.8277617 -7.2039323 18.595877 -3.9396493 11.479675 11.424043 -28.054909 7.168295 -7.113133 0.74821734 -20.120829 9.749072 8.528917 -10.2627945 -16.456146 -2.2840073 -8.347527 9.648762 5.32365 0.1885185 7.721876 -3.4146705 17.710035 -6.7927837 -3.0147347 8.488239 21.498655 3.1365008 -1.7461587 -2.5395672 17.029667 1.3452271 9.603265 -4.080314 10.883451 -0.4422353 -20.741602 -9.923199 -8.969362 11.616555 -1.448254 -4.019078 14.4419365 12.480229 -11.40967 7.5242343 -23.466942 -4.535903 -1.3274244 -11.182772 -12.527362 8.265358 16.708899 29.138922 25.010077 4.1340055 13.840515 8.674224 6.0003767 -41.433437 25.053299 23.651787 -7.6493473 23.016815 13.766506 -4.164151 -24.14202 18.450544 27.634163 -3.7982483 0.99130267 6.9027195 45.514336 24.658829 -18.498695 0.40885812 -1.866956 17.09182 21.521069 -53.763905 -8.225287 14.479719 -36.062695 5.690017 -8.717019 0.59223646 -37.442364 14.841101 9.011893 -1.8773785 19.39327 31.554134 42.44903 -15.731448 -38.13547 9.894452 -9.480668 -21.261158 9.572153 -3.505161 13.144151 25.382381 -20.040829 6.608393 12.87737 27.30155 -0.58984065 7.1338115 -14.785991 -7.670765 31.404268 23.281685 -12.382763 -14.223404 -3.009916 2.302923 -20.38708 -2.4608612 20.084349 5.7462044 -8.880174 -1.3393486 1.8403124 4.969718 3.3691263 31.97635 10.1553545 -6.7273397 1.9736899 6.2871056 16.424793 2.0328321 4.709339 11.414487 -3.5195892 0.5752971 13.356842 16.85537 -0.047082786 -5.5640545 5.0010967 -8.6291485 7.159555 5.468485 -14.178406 7.4471188 -2.0830715 -22.363014 7.1566644 -3.6605282 6.06299 -1.9961046 21.943483 -6.792072 -2.1419044 20.37091 -16.45439 13.3206625 -30.171322 10.119603 -11.98975 6.0506306 0.58436406 7.646421 2.8769941 6.8144727 -9.383234 -13.605091 7.674219 3.6666398 14.436663 -13.286266 -14.755307 -20.264824 -4.5689554 8.196679 0.07836148 -10.305237 -0.9774224 9.7889185 0.10728392 -2.1532395 -8.532474 19.573423 8.353511 -1.0581183 -0.25214756 4.132326 7.065081 -3.4292772 12.288699 -19.695963 -9.95528 -5.78129 -6.3099604 -25.87789 -8.336846 -0.14436612 3.6374307 13.944015 11.818405 9.01169 13.70772 -6.9711785 -11.286267 -4.6180253 11.146564 6.3680644 6.567987 23.145512 -1.5251999 -1.6015785 12.622082 2.4302483 -21.861269 20.209225 -15.507511 -5.359831 18.398008 -6.117151 -4.833407 -6.9396653 27.742422 18.469866 20.786716 7.3240795 17.872406 5.387202 1.5150368 -17.835247 3.4586234 10.024129 8.858368 7.028772	Trans,octacis-decaprenylphospho-beta-D-arabinofuranose(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-arabinofuranose; major species at pH 7.3. It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-arabinofuranose.
40507900	-0.14026912 1.3637458 0.75417686 -3.079048 -0.78786576 -5.7312703 -0.14731288 1.6920463 -2.0277743 1.6136212 2.2163231 -2.9611819 0.513365 -2.9869437 -1.7252054 -2.939143 -1.0487292 -0.5585867 -2.7505841 2.0425181 -3.9939964 -2.5463798 -2.9145029 -3.5798757 -1.0778731 1.7562696 2.2871194 1.3226857 -1.1521453 -3.3102844 -1.1974504 -2.8168359 0.30504456 2.939486 1.8263447 0.81763124 -1.0778686 2.3364837 0.80744433 5.3909664 -1.9822484 -0.93534434 -1.3209821 0.37147322 -3.674724 0.09439118 -0.80753016 1.5220228 -2.5812016 2.184177 2.948103 1.1353188 0.22645654 2.490664 2.629548 0.10421607 1.5290886 0.28898224 -1.3057572 -0.6842687 0.8762547 -0.11905466 2.6161466 0.4715524 -3.024633 2.5839074 2.118408 1.4762348 0.21083292 0.009666108 1.4428145 3.1479049 -4.762898 -1.2109808 -2.6325169 -0.58685833 -2.316805 -1.9842281 -0.4239717 2.8288643 -2.9181418 -3.062575 -3.1378398 2.5972683 2.3939953 -1.832266 -0.41811943 3.1355324 -0.2729138 2.019647 -1.0858377 1.3693523 -2.2101593 2.6688242 -2.0044074 0.23311195 0.62752354 -1.5448551 -1.9067425 0.6152736 2.4642599 1.1721294 -2.0387294 -1.6502545 -0.43459842 -2.6242843 0.34392142 -0.21368858 -0.1069139 2.7124784 -0.8303654 -1.6991776 -2.5195904 1.295746 1.7998651 -1.4723406 2.6855187 1.0610092 1.3555156 2.096487 1.9488003 -1.5218498 -1.9928524 -0.32128394 0.4551506 -2.7586126 4.506559 4.0994525 0.87494725 0.83626914 4.379472 -0.1630609 -3.0918472 3.5875885 2.5023522 -0.7776899 -0.8491886 -1.0970708 5.6527905 -0.05727069 -0.4887012 -1.8501782 1.8780535 3.3072822 4.28657 -3.2752588 -0.753544 3.0125551 -2.4609237 0.34272936 0.2338683 1.0703242 -1.9183745 -0.13196644 0.2546643 -0.46644354 3.8549747 0.71469045 2.4951994 -0.847594 -4.092282 -0.37501323 -1.1577942 -2.9853568 1.3839555 -4.1343412 4.197239 1.7169445 -2.3898537 -0.11128877 -1.2963526 1.524267 1.1267359 0.024002127 0.45311058 -1.8294477 4.6683817 4.093419 -2.4535685 -5.3382106 3.4827015 -1.3116475 -1.2282507 1.7241169 2.189365 0.057185583 -1.9269375 0.2542321 2.0827944 2.239561 5.157985 3.5017514 0.5365018 -1.3481951 -3.7033718 1.52246 2.4715383 1.6953149 1.2460929 -0.8353297 -3.4166262 -1.960109 1.874716 3.299769 -1.0600857 -1.7805009 2.463152 2.1168332 1.4778577 2.5475018 0.09253523 0.08365017 -0.20332271 -0.16375814 3.02314 1.6653475 -3.6276686 -0.77956957 1.4604399 0.72863626 0.9513532 1.1627678 -2.503234 1.5767072 -4.9772115 -0.42771035 -1.5951116 -0.05424735 -3.388887 2.3391395 -1.0416594 0.91408217 -4.356728 -0.72854745 1.8259066 1.2260584 2.988448 -0.890399 -0.41528168 0.7480187 3.670293 0.4980508 -1.3707381 -1.0861872 0.8520563 -2.4859962 -0.17807826 0.20930737 -1.8916696 1.4232295 3.918956 2.0534534 -0.3705294 3.4656296 -1.6202296 1.6314392 2.7719164 -3.7235992 1.9156893 -0.7002829 0.45830542 -2.9618602 0.4527766 -0.7921958 0.81378853 0.7588503 2.0518372 3.1264136 3.4950473 -1.908354 -2.1166663 1.0763412 3.6816177 2.328828 2.4249482 -0.9662978 0.8761547 0.043050453 -2.5557067 -0.52351266 -1.3452215 -0.7221814 -1.8902304 -0.8366999 3.104145 -1.0714262 0.48038974 0.14463893 0.9464506 -1.9709953 6.33726 -1.6012616 1.8848447 -1.9689543 -1.4795545 -3.1222117 -0.64548326 0.36059293 3.791769 1.850711	N-carbamoyl-L-cysteinate(1-) is an N-acyl-L-alpha-amino acid anion that is the anion formed by loss of a proton from the carboxy group of N-carbamoyl-L-cysteine; major species present at pH 7.3. It is a conjugate base of a N-carbamoyl-L-cysteine.
6441293	-0.58960176 6.464299 -0.82215357 -3.8877795 0.0712031 -7.8604083 -7.4742646 2.1056583 -4.4242363 3.7964933 9.456676 -5.4656763 3.227291 7.199467 5.322123 -1.4901642 3.963378 2.4268868 -9.674079 5.01635 -2.305596 -1.4143163 1.6294684 -6.70155 -0.77001643 -1.9975011 -0.46845922 9.115072 -2.4332159 -4.0718966 -0.22971958 -2.3869035 2.2573295 2.344638 1.9699376 4.133719 3.2271256 2.7994285 0.6611669 -0.1194823 -1.994826 3.1238472 0.59811467 -5.872419 -0.39809957 -3.7424564 6.3276167 -3.1231837 -1.0025592 3.0816617 7.708483 -0.1332359 2.3674042 3.078886 -1.1864462 -1.4560874 -4.528064 -3.808833 -3.2051382 -0.050964057 -1.5898148 -0.8623383 -2.0316138 3.796301 -0.17754585 1.1671336 -0.29006448 -1.0931132 1.3345494 1.1405675 1.2056892 1.661746 -2.7351413 2.4097602 -2.412459 -1.9389329 -7.308063 8.06249 5.622831 7.1204643 0.8701703 -3.447976 0.5748693 0.14825836 -1.3801304 -2.0530252 -1.3484949 -3.1126926 9.071687 -2.591674 -0.9310077 -5.442689 1.9287163 1.7846633 1.4823494 0.32326913 1.4874433 -0.8810041 -5.043084 -0.40182692 -0.76121604 -4.1363564 -4.8281884 -3.0470436 1.1554859 2.0705245 0.085449435 -7.271572 2.6665635 1.4145709 -1.7495567 -3.9271295 -5.9011154 -2.2908556 5.717718 -2.2468405 2.2489412 2.5593498 0.5950796 4.6620874 3.3695374 -1.5513828 -2.572248 -1.39581 8.401536 -9.057236 4.715212 5.9731307 -1.1494262 2.4169738 4.0698714 0.020948252 -7.7240396 1.2599014 5.8686333 4.3516407 -2.7938426 -4.719464 2.2012095 6.0125356 -2.6607645 0.60213435 -1.3010077 2.3938634 9.418947 -9.073391 -1.7049438 1.9584701 -5.677824 2.379697 7.706226 -4.103763 -11.305437 3.150462 -1.3008516 2.3871691 3.1505294 0.72477263 3.7242498 -7.465636 -4.1117744 -0.13635369 -1.8584403 -2.616062 7.2641015 -1.7983222 9.210875 5.81181 -4.219242 -2.5455232 1.3406941 1.4270622 4.5579166 0.28851935 2.6626494 -2.5274062 5.592517 0.71237594 -6.434869 -0.27601027 6.432256 -0.98393166 -7.1774855 -2.352583 3.6769876 -0.21474822 -6.78763 1.9610683 -2.0870264 0.9520526 4.9262624 -0.636511 1.3205118 -1.8783609 -3.983793 -0.44596982 6.0489016 -0.59077007 0.34376252 0.15365154 0.39015698 -6.9125385 2.0247703 3.3850708 1.1552966 -0.031560726 0.83558494 -2.0824223 5.7620096 2.8565712 -2.190774 5.916813 2.6144207 -1.8481442 4.46415 0.4251502 -1.770779 1.5038971 2.2932312 -2.654017 3.30238 -4.319199 -7.2877717 -0.8021496 -7.632219 0.9509316 4.330209 -0.71875376 0.651129 -2.579405 3.8573267 9.357737 1.3226577 -3.2242248 -2.5822344 0.2623845 -1.8739568 -0.21538338 -1.4428908 -2.5965707 -0.29785842 -2.9788074 -1.8202437 -0.6259719 -0.5499022 -1.2149472 1.6785727 0.40352935 -3.7040405 3.9782178 1.5969096 5.882344 3.5803566 -1.7337582 -3.2675765 -0.987516 3.0197425 -4.4069986 0.013696456 -5.229438 -1.1195444 -4.307297 -5.870353 0.7092657 -5.0904 -0.7757008 -1.46736 1.0037425 0.9918419 3.1190355 1.2175711 -3.1197028 2.1157994 7.514136 7.346072 -1.5507295 2.7243571 4.966762 2.0966032 -0.03862888 -8.069085 -5.26658 -6.0170836 6.3198795 4.3132997 -1.7561961 5.802842 -1.839643 4.5491343 0.8911153 1.5056448 2.2844064 6.0632067 -1.4954318 3.2695246 -2.9793923 1.319592 -0.77226794 1.9325773 5.6989856	Coniferyl benzoate is a benzoate ester obtained by the formal condensation of coniferol with benzoic acid. It has a role as an antifeedant, an allelochemical and a plant metabolite. It is a benzoate ester and a member of guaiacols. It derives from a coniferol.
9865442	3.372808 6.921238 -2.3486607 -1.6338905 -5.4332113 -8.034862 -6.4538164 -1.9276978 3.2677033 9.144916 7.897472 -5.502029 -2.881986 10.061366 3.4280987 1.8629355 10.902072 -2.3060036 -12.260813 6.693223 -5.975994 -11.956515 -8.890092 0.9398243 -6.3540363 1.5673041 -1.3936354 12.520553 1.066188 -6.643533 -0.6498747 -1.5778345 -0.44634748 5.9247622 8.313643 0.6291646 -2.5641718 6.883954 -3.7276645 -0.44648013 -6.150151 4.4355073 10.361475 -4.8487706 0.2126727 -3.189016 1.5796925 -2.5289097 -4.8028326 5.28329 7.4320006 -5.658294 5.850306 0.41304958 3.7018456 8.013803 -1.7773561 5.578053 -3.686613 -0.23617393 7.7697163 -4.74257 -4.138234 9.586884 -3.4543085 -2.3806233 4.063318 5.1681647 1.3043854 -2.075821 -4.5685577 2.4702647 -6.645771 0.46288782 5.4685717 -4.8200235 -1.7690544 9.433341 4.965155 6.218987 -1.8305596 -3.6169982 -1.3734002 6.839709 2.2957911 -7.7897964 4.5347095 -1.2598066 12.26347 -3.711326 5.0159373 -1.4697338 -2.411643 1.6960777 -3.7755055 7.1753707 -0.018138321 0.8651159 -5.2460394 -2.9745364 0.51852405 -8.364934 -9.467037 -1.132857 6.646439 3.0389876 -4.6699386 -9.094845 -5.3336573 9.503186 -8.919082 0.30136323 3.3385472 -0.21423864 9.16165 -3.5671394 -0.6965078 -0.953158 3.9838376 5.344715 2.326565 1.2288651 -6.606434 -3.0969586 8.833031 -11.201089 8.594585 5.5419593 -3.6818056 10.027499 4.3505654 1.677233 -10.03112 3.5886185 10.614905 5.6899304 5.72109 2.889042 8.47283 7.2350163 -4.923031 0.19551118 -0.5085852 3.5973527 2.8992271 -6.830712 -6.740514 4.1361804 -3.3860178 -0.49092296 -1.8417368 -2.426259 -7.5383344 0.79312366 3.011587 0.3321008 7.6329055 3.6833124 5.052318 -3.2677925 -5.314988 1.6795859 -7.5108347 -3.6840258 -7.939988 -3.0553153 11.9949045 2.4601042 -10.478152 -2.1716313 1.4041998 4.7708044 3.2189384 0.2095302 -0.11930805 -4.113879 3.253021 6.9080663 -3.4404247 3.3716705 -1.6417096 6.274431 -10.781336 -2.0010417 5.509098 0.3924192 -7.167924 4.3303885 1.3470935 1.9804289 8.65476 5.7262325 5.167996 -5.170512 2.0922916 1.2847626 10.610727 0.806924 0.67622006 2.1070724 1.0756087 -2.7588847 4.399714 7.0404243 5.850113 5.396462 4.1870465 -0.78753734 2.7336447 6.6168814 -1.7878149 1.9088701 -2.9667506 -6.8670115 5.1874075 1.3626393 -2.1083736 -3.3491096 -0.30907765 2.3048396 4.7230434 -6.894165 -3.6352668 1.1358224 -1.9871036 -6.836987 0.09806861 0.6571437 2.530524 2.5887403 2.5043907 2.828222 4.6313405 -3.934225 0.7735443 4.0437036 3.6908512 -0.31128082 -3.4538167 -8.878877 -4.0397687 -0.21921784 -5.0082464 4.36128 -6.184859 -5.334323 0.63970196 4.815348 -3.347261 -5.296362 3.2811992 1.2387334 -2.8045223 1.8283596 -0.48995978 4.9682317 3.9798086 -1.4733273 2.8111973 1.2447085 -5.641217 0.58971417 -4.105508 1.4626865 -4.7729025 -5.6666565 0.94712806 -3.0401366 3.162034 -2.6786854 0.21769369 -0.5441179 -3.9931004 7.9222345 10.020615 -1.8049147 -2.0643566 0.28682962 -1.9210091 -5.979217 -9.485537 -5.738183 -1.5442275 3.3451958 1.6934685 -5.4850693 -8.175069 -0.019573683 7.5477962 3.3786604 2.2040324 -1.8792942 13.121187 0.1541583 -1.498803 -7.990089 4.648129 -1.6709154 2.4395308 6.1261134	Loteprednol is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, an androstanoid, an organochlorine compound, a steroid acid ester and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an antilipemic drug.
6776	-2.1904266 3.0406158 -2.750566 -2.6857805 0.22053313 -5.976325 -3.8750956 2.8059685 -1.5994148 0.23557237 4.655943 -6.3770304 1.8734637 7.7343287 4.196001 -1.387045 2.9490824 3.2852948 -7.590378 2.1549704 -2.7172315 -4.2760024 1.2224517 -5.401103 2.3480563 -0.71801305 -1.4572014 5.6612606 -2.8240182 -3.6011193 -1.5574467 -0.06781598 2.676785 2.5239792 -0.023558773 4.0954437 -0.2191953 0.25793558 0.4585109 -1.3049133 -0.3977834 0.71333534 1.3148116 -6.411195 0.6952845 -2.6452165 6.7638183 -2.9959202 0.76791 3.8087282 5.564015 0.14097604 1.6465105 4.3632593 -3.356977 1.407857 -5.505681 -5.0881333 -1.9691778 0.049985856 -3.966404 0.58238596 -2.700924 -0.48012453 -2.408497 0.23132692 0.8648115 2.3726292 -3.6540058 6.1219354 3.1111212 1.4296165 0.5974448 -0.08688155 -1.5882443 -4.4998136 -5.9172378 8.035132 8.597415 8.203128 1.4001498 -3.601684 0.6276142 0.8458239 -0.5378552 -0.24425313 0.7553929 -3.4772537 7.804698 -3.9140067 -0.789171 -6.0578413 -2.1832256 0.2350606 0.5732104 0.8047328 1.5166126 -0.064763844 -5.1815696 0.786858 -2.7897756 -5.112585 -6.6238055 -2.0144682 6.703206 0.44516456 -1.0382265 -3.7896366 1.0753552 -0.09151758 -3.697738 -4.0539513 -2.0264902 -0.9849223 6.3260803 -2.7445178 2.4491925 -1.6892383 2.234739 5.797036 2.9081254 -1.0590997 -5.351135 -1.7367382 8.266742 -4.4751062 4.717234 5.165072 -0.73012596 1.0506334 3.432062 0.35438964 -6.6405387 -1.5990306 8.601484 4.7902646 -1.4262968 -3.4858804 1.8813733 6.87768 -3.1911178 -1.0959344 -2.8019395 3.7179983 7.7166967 -5.1187243 -2.9016485 -0.37162313 -5.335799 0.9063204 9.193555 -4.05781 -12.27104 2.654635 -1.321746 0.27869555 4.778724 0.25665113 -2.4346967 -7.322997 0.28273785 0.43827733 -3.5165422 -1.2128025 5.8316145 -2.6909513 8.529024 2.6243377 -1.7614284 -4.926817 -0.7227706 -0.19108698 5.079541 -2.2443175 1.5927496 -2.9845014 3.7487926 -0.16921607 -2.87399 4.0378647 5.0839148 -1.6542499 -7.1033964 -3.3464677 2.558126 -1.1612375 -6.4554987 4.468688 -1.7425863 0.026717782 4.271107 -0.42885703 1.229749 -0.7351362 -7.1940203 -3.0084715 4.1297283 -2.4682097 -1.5899404 -0.9192092 1.6192849 -9.411254 1.8348788 2.206107 0.5813909 1.8166218 -0.9306986 -4.082685 5.3566 0.3862764 0.14807083 8.453745 1.9493327 2.3258495 4.2618556 0.54864407 -0.6509414 3.1740541 -0.47543144 -3.0231514 1.2450622 -7.81291 -4.344485 -2.4430344 -5.6288095 -0.1891012 6.6741138 -3.3199327 1.4704037 -5.599209 2.939777 8.331214 3.7506175 -3.0581155 -2.4934547 -0.26340473 -2.2425117 0.8938833 2.7333279 -2.5014162 -1.0308973 -6.8957567 -5.660642 0.8218393 0.5199333 -4.498151 4.248114 -0.9794536 -2.9148843 0.65696275 2.940552 5.4860373 2.7919683 -0.9930432 -2.3028252 -1.1708046 3.0999806 -3.5911064 1.105062 -6.265511 0.15632498 -5.181586 -6.272586 3.9358175 -5.7984524 -1.1870894 1.2265234 1.7427702 0.09886272 3.3058813 1.848602 -1.184632 -0.22920027 9.8777275 8.465211 -1.8941802 3.8468137 3.6138313 1.0654691 -1.6236115 -7.6119227 -7.4069834 -3.9781132 6.902879 4.8590045 -4.280383 2.0161035 -0.3793139 6.565868 1.575975 -0.2615044 1.3178695 5.6073365 -2.0812988 1.5102642 -4.8402424 3.9959798 -1.4430692 1.2977343 4.9763765	Anthraflavic acid is a dihydroxyanthraquinone that is anthracene substituted by hydroxy groups at C-3 and C-7 and oxo groups at C-9 and C-10. It has a role as an antimutagen and a plant metabolite. It derives from a hydride of an anthracene.
9547071	4.6733556 10.41048 2.223567 -6.3314986 3.3026602 -8.168271 -3.897618 7.742199 -3.7625554 5.736786 7.8845363 -7.865303 1.2815306 -1.8913077 -1.6941868 -3.8831542 1.4993255 6.4940357 -14.363569 2.0488617 -6.4954677 -5.2123766 -2.3625128 -13.317933 -5.9292502 6.7541785 0.054807052 11.421868 -7.301953 -7.55537 0.8515553 -4.71935 -2.2428677 7.519549 11.132992 6.473958 -3.8626924 15.610223 -2.9299657 5.1415906 -2.7391155 -6.952453 -2.921566 -4.959312 -12.7128725 1.1861786 -1.2233734 4.313373 -1.0218844 6.915804 9.364403 3.7285614 7.2570724 6.3637767 6.229293 -8.637693 1.7737325 -1.1779387 -1.7712842 -6.9297595 -1.4981985 -11.6818 4.5941343 15.4845085 4.5880976 0.9063806 1.6939727 -2.8643994 6.344282 -0.8413744 1.164427 0.9534838 -8.653921 6.8307467 -2.8809462 2.3446405 -5.206166 9.249203 3.427014 4.081514 -7.8849845 -1.9855088 0.6680849 7.7458715 1.2957318 -1.2102349 5.7612376 5.5585093 16.396084 -7.9247093 1.0211751 5.595264 6.864967 -1.6674178 -2.1739795 -0.7010459 4.4163523 -2.2979085 7.854393 7.6143656 7.912825 6.2878704 -6.6958275 -2.111168 -9.361088 3.4737968 2.3566034 -0.07701507 4.5558667 11.782984 -6.7633686 2.6681662 -11.508282 -1.5927691 3.496151 -0.041015387 -4.474756 3.8682551 7.3780766 9.787528 13.924295 3.755456 -9.895472 -0.06572462 5.7641616 -18.76154 11.82907 14.247782 -0.47663215 11.042146 13.604861 -6.8372126 -6.18934 7.5777507 11.825701 -3.0171466 4.8468275 3.8330805 17.509907 3.328084 -6.7396226 0.263035 -0.63635117 6.4706974 14.822258 -18.901161 -5.099928 16.311281 -13.073334 2.5300176 5.43422 1.2851251 -10.420128 2.8197603 -6.028575 6.140377 9.604159 14.896877 18.798885 -3.276207 -13.774582 2.4815276 -9.4395485 -7.8768177 9.934972 -1.0188804 10.794665 10.077822 -7.715549 7.85664 6.793685 11.235882 0.9036193 -0.44519174 -3.2249737 -1.8699965 18.50613 6.768729 -11.116386 -13.129421 0.5611948 1.5485566 -6.3333473 0.17345151 9.825626 5.8182383 -0.29118022 -0.06852469 5.849347 8.040685 3.8813677 16.010794 -1.3965595 -1.7219265 -0.59797895 3.303121 3.0853753 6.8499174 3.2824612 1.6768001 -9.312766 -2.0559936 5.773684 5.6859927 3.9768257 -5.9695024 -0.25658435 -0.22420828 1.1037654 3.1528842 -4.123986 -0.70948863 4.582134 -9.882507 -0.58643407 0.14532731 -6.02957 -1.7033601 12.348481 -3.5319796 -4.6554375 6.2300286 -5.764631 6.9334702 -21.288918 0.16514403 -7.8075466 1.1303408 -5.77511 6.585871 1.8878338 4.722277 -5.8411922 -5.824791 1.2753761 0.9091567 15.262028 -1.2408047 -6.5999737 -2.1191816 -0.1061106 -1.4403796 4.3052025 -3.8868036 6.714958 2.6971178 0.5622897 -2.6169071 -2.580835 9.611458 7.8742623 -0.1098638 0.0991251 1.6003397 1.8888822 -3.0860147 7.0068336 -12.190785 -6.983697 -3.6803265 3.2804227 -6.8882623 -1.1037319 -5.9686265 9.181639 -1.1783214 2.822615 -5.737042 8.360871 -5.268232 -5.207519 -1.4251488 2.9143023 -1.1860968 5.3351164 15.79699 -4.6723824 -8.921507 7.6126018 -2.5454493 -3.3493373 -2.3496041 -5.3994904 -2.7187798 11.495511 1.6265752 2.8112528 -3.0547512 7.8185477 4.863416 9.329352 0.6246977 8.775322 -2.6632843 5.8482842 -8.06179 2.4330978 1.3880427 4.2068663 7.1282964	1-oleoyl-sn-glycero-3-phosphoethanolamine is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the 1-acyl group is specified as oleoyl. It has a role as a human metabolite. It derives from an oleic acid. It is a tautomer of a 1-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
70697869	-2.3753316 7.8355203 -5.085012 -5.141337 -5.5727673 -7.4598274 -6.8464055 3.5042014 -1.9384298 1.1667669 7.8574686 -8.690898 1.3100283 10.487189 3.1870406 -4.4749637 2.3680685 4.5758667 -11.4151945 1.452185 -4.1901283 -4.7412844 0.32685828 -4.4003263 -0.26027718 -3.3884866 -2.5259829 8.664906 -3.1374807 -8.11682 -3.1681929 -1.2337356 2.5707846 2.473858 2.357473 7.612339 -0.4937253 -0.47329256 -0.683901 1.6169584 -0.4461291 -0.6754091 0.83571887 -9.3246975 -0.2745435 -2.5252957 9.138913 -4.6703763 -1.7552876 0.70284194 10.911996 -0.28999954 2.4438853 7.5170245 -4.221202 0.07619555 -4.592478 -8.695501 -4.148546 0.32989433 -2.9743257 1.3207779 -5.732221 -0.9751327 -4.103514 4.2915764 3.182953 6.4461555 -5.3635983 8.076426 2.892941 2.6108174 -3.0327117 -2.111219 -2.9346359 -5.525656 -6.989806 9.957271 11.450998 13.5675955 0.9867874 -5.4744205 1.0615116 2.5764089 -2.7744577 -1.2388716 1.5075754 -4.117773 10.626453 -4.534529 -2.197968 -8.171803 -2.687148 -0.26068282 -1.3808635 5.6364374 3.4195104 0.14724894 -6.324129 1.32909 -3.6912978 -8.198636 -9.685569 -4.1955767 7.571729 -2.2998543 0.024606466 -3.5580251 0.91458285 -0.093019575 -4.112297 -6.8282375 -4.9239435 -2.8039825 8.789434 -0.9437939 2.0277193 -3.1451154 3.2202346 8.124913 5.247221 -3.7367845 -8.312635 -0.68226707 9.67536 -7.181935 8.371228 6.158592 1.0578882 0.5236543 7.709712 -0.5730734 -9.67868 -1.4979784 12.004889 5.829812 -0.37026355 -6.3588853 1.9116142 9.940526 -4.8844757 -1.3200142 -6.440413 5.053091 11.114803 -6.39524 -4.9547977 1.1128855 -5.2425413 -0.51101595 12.018823 -6.481228 -21.607084 3.4842758 0.02351916 -2.8077712 6.8007464 -0.15568238 -4.78511 -9.200559 1.6183878 3.0869918 -5.8103657 -2.089509 7.215352 -5.462481 12.125435 4.1579013 -2.7094395 -6.0692244 -1.593447 -1.3043392 5.9570165 -4.1282268 0.680809 -4.9951 6.295928 0.8225646 -3.2208295 2.79832 6.6806045 -2.7441416 -8.811759 -5.2019076 -0.28722692 -2.191364 -10.412195 11.034323 -1.593276 -2.3588965 4.4620543 3.174541 1.9462113 -2.8070173 -10.026747 -4.980365 7.3354897 -3.477304 -2.3481095 -0.023410566 0.1752164 -13.934871 2.175609 6.417678 1.5976231 4.2504096 1.2140081 -6.8625393 8.998269 1.1385009 0.20150457 13.175327 3.1166868 5.671151 6.85174 -0.9057963 -0.96189064 6.0266676 0.24913359 -1.7207329 2.5573034 -12.087335 -3.9387064 -2.2897346 -9.570463 -0.5288276 12.053845 -6.8558345 3.0577984 -8.496276 4.707115 11.092539 5.7717304 -2.9607291 -0.5849439 -3.1623476 -4.0867567 -1.2306663 5.339944 -3.2909646 -2.0045123 -11.962452 -10.096878 0.6752258 1.16284 -6.545581 6.4740057 0.1426925 -4.5151505 0.39056662 4.8137894 7.0249147 5.6729918 -1.9068722 -3.2751207 -1.4481777 4.90634 -4.612632 4.2988257 -7.2900887 1.2277291 -8.1050625 -7.5407495 5.3052955 -5.6994877 0.39425594 1.7759576 4.024047 0.44940773 3.9223752 4.8665094 -1.8815845 2.4133132 15.340858 12.756788 -0.70808625 8.839695 5.502089 0.05151339 -4.332529 -12.03147 -10.3334875 -8.4675 9.701727 8.971487 -6.027868 1.3676643 -0.02997338 8.794 2.5901942 2.2206326 3.82157 9.247743 -5.2778044 2.91959 -7.9059386 3.975669 2.4736762 3.0110936 8.086498	Impatienolate is an organic sodium salt that is the disodium salt of impatienol. Isolated from the corolla of Impatiens balsamina, it exhibits inhibitory activity against COX-2. It has a role as a metabolite and a cyclooxygenase 2 inhibitor. It contains an impatienol(2-).
1183	-1.9261837 2.1678789 -0.82272863 -0.82432395 -0.03840066 -3.7661202 -3.0139217 0.40396965 -1.9887683 1.3804818 5.5136814 -4.310159 1.8239497 6.3300037 3.379087 -0.44218123 2.7395952 0.6943549 -5.9660172 3.2891674 -1.4744692 -1.6506383 0.949679 -3.1112785 -0.8415343 -0.89188737 -0.033198953 5.4122252 -1.2164284 -1.1193511 0.7278966 -1.1228693 2.0294056 2.1358693 1.4734266 3.172017 1.3572831 1.0465789 0.4343124 -0.45853963 -0.5430355 0.80222535 -0.23104692 -3.164479 1.0153677 -1.6758058 4.4995584 -2.8829737 0.7904283 2.1335797 3.525596 -0.66574186 1.5748407 1.4029913 -0.75866246 0.7985588 -3.3388202 -1.844785 -1.5977821 -0.43273348 -1.8468853 -0.32884622 -1.3612759 1.9359739 -0.5112639 -0.42638958 0.49846807 0.47936562 0.46488324 0.09089749 1.5616652 0.13135573 -0.28574103 1.0325278 -1.3222946 -1.3930013 -4.065227 4.8961253 3.9860942 4.4103174 0.34419996 -2.6035986 0.05998084 -0.37470153 0.12059142 -1.2721978 -1.681945 -2.3675015 4.594599 -1.6723999 -1.4512006 -2.3657296 1.0314605 0.31030548 1.0687789 0.60551095 1.3207484 -0.14035602 -2.33107 -0.4250339 0.3342094 -3.4187531 -3.2113037 -1.6188258 1.0143163 1.2537158 -0.21193808 -3.6396828 2.0639806 -0.29648155 -2.3567889 -1.614402 -2.7596517 -1.1581076 3.0082526 -1.3754501 1.3113089 0.66514903 0.5035052 2.4392803 2.1463506 0.08531536 -1.6214266 -0.8728709 3.9242 -4.6388025 2.9641163 2.3724294 -2.088617 0.37212428 1.1301584 0.44808495 -4.249567 -0.40666965 3.2853673 2.6559734 -0.73844355 -2.5093205 1.9608282 3.5722773 -1.3771987 -0.07683721 -1.1121603 1.5899515 4.441581 -4.04945 -1.0481441 0.65846276 -2.5183408 0.7029925 4.0270615 -1.6561011 -6.8929005 1.2748411 -0.79387367 1.8905761 2.2734973 -0.3678218 1.0304027 -3.5834384 -2.3208234 0.96064764 -0.44164494 -1.1629744 4.8496914 -1.0421005 4.0681853 3.0239952 -1.472354 -2.2221453 0.38632333 1.504956 2.7400641 -0.9170147 1.2199712 -1.0229579 2.0512002 0.36335802 -2.4160485 0.45421934 2.6164873 -1.0406278 -3.8411212 -1.972826 1.8320277 -1.6943494 -3.4256666 0.6575202 -0.30544794 0.3318776 2.2298706 -0.7421416 1.4462488 -0.18141589 -2.2457514 0.5484254 2.2168674 -1.8550782 0.2273005 -0.15459709 0.932409 -3.0805357 1.6523132 1.4762319 0.46763155 0.5662836 -0.6060223 -0.46023142 3.4148731 1.5432034 -1.0835794 2.8917966 1.0310683 -1.2803864 1.7595989 -0.74613196 -0.014564104 1.5984128 0.36442652 -1.8676798 1.7024603 -2.7899077 -3.5365167 -0.0243105 -2.6090753 -0.2130804 2.852741 -0.89987224 -0.14453349 -1.9867356 1.5008845 4.7520537 0.6629405 -1.4397444 -1.0757148 -0.120034635 -1.9121803 -0.3026833 -0.594271 -1.035428 -0.31913725 -1.9661756 -0.6688066 -0.58100253 0.7200107 -0.18130526 0.23220122 0.386808 -1.5788386 1.7420094 0.059367247 2.8751318 2.5267227 0.22322813 -1.6912154 -1.0411103 1.0354415 -2.8541138 0.5143951 -2.0327113 -0.74967706 -3.1475763 -2.9185688 0.6659161 -3.6418862 0.30647665 0.045457542 0.78714246 0.5768762 2.4360454 0.9569083 -2.0777302 0.44734693 3.9308987 3.5392168 -1.492768 2.7369833 3.5033658 1.9614334 -0.16283324 -5.51534 -2.7395055 -3.8625414 3.688515 3.158931 -2.290756 2.5728402 -0.3013831 2.8252218 0.65682834 0.04320977 0.8675404 3.4171746 -0.8146256 1.0842139 -1.2153646 0.08451414 -0.8731853 1.239962 2.3296013	Vanillin is a member of the class of benzaldehydes carrying methoxy and hydroxy substituents at positions 3 and 4 respectively. It has a role as a plant metabolite, a flavouring agent, an antioxidant and an anticonvulsant. It is a member of phenols, a monomethoxybenzene and a member of benzaldehydes.
7043901	0.71870273 1.0224338 1.3962349 -2.6890574 -2.5427186 -3.8106663 -1.4341584 -0.061685845 -2.4983044 1.1038417 3.7682471 -4.088718 0.4571835 -0.42654717 -1.6294489 -1.5383708 -2.6673012 -0.45914188 -2.1101527 0.70188487 -4.717361 -2.5668542 -1.6832588 -2.7449896 -1.4015727 1.6934009 0.8768118 2.144565 -0.51151043 -2.1267936 0.2091744 -4.5423527 -1.9034888 2.2674367 3.0090182 0.8520398 -1.0854322 1.4431208 0.36377418 3.4621844 -1.3689 -2.8936195 -1.1180512 -0.9587956 -1.867358 0.06516627 0.4205916 0.5409454 -1.0687051 2.920651 4.0584483 0.22441581 1.0107582 2.0354633 1.3015122 -0.22229472 2.0281813 -0.15550913 -1.8681287 -0.54830813 -0.46721408 -2.426515 1.0471026 3.1168766 -0.518902 0.8757236 2.3534977 0.60830003 0.5461492 -0.6857083 -0.39049128 2.1113262 -2.6840222 -1.9364719 -1.6614344 -0.21482489 -1.9077271 0.38400283 -0.46058875 2.4709225 -1.3927293 -0.68297297 -0.9085936 2.500856 1.4492908 -2.2600212 0.71241945 1.6175938 1.776543 1.2501289 -0.19940661 0.3705265 -1.1090962 -0.15483324 -1.8438615 3.0798 -0.09536268 1.5499058 -1.5006279 -0.38688308 1.279017 -0.3952404 -1.4349617 -1.1516597 -0.9944876 -1.1633112 -0.46110666 -0.21623847 -1.0312744 1.4123473 -0.9600218 -3.0934668 -2.7490582 0.38747963 2.0188954 0.11328372 1.098891 1.3418854 2.405946 1.193839 2.6192675 -0.25134814 -1.88759 -0.08797139 0.7677398 -2.5737224 3.5256696 3.9732985 0.39815223 -0.6737547 3.9375172 -0.48186442 -2.7774074 1.3699764 1.1270187 0.19121085 0.7242611 -0.04533814 4.3558893 -1.1834315 -1.3009593 -0.9334206 -0.22805756 2.5965457 2.7145517 -3.1421285 0.8179436 1.2022655 0.08705896 0.42266724 -1.5703939 0.8573303 -4.4708815 -0.32671323 1.4449412 -0.87745076 2.005055 1.4093384 1.6829313 -0.34110874 -2.5829644 1.3354911 -0.28854883 -3.4255657 0.8316238 -2.504506 2.3649445 1.6676762 -2.7407808 1.4681338 -0.70334125 3.7454214 -0.37059128 0.46292114 -0.7423237 -1.2610692 3.2231789 3.1706526 -1.8582517 -5.6103983 2.5756288 0.88245773 -1.6904932 0.9715637 1.5754143 -1.0563203 -2.2099915 1.5395759 1.8832811 3.2816296 2.0385356 4.253648 -0.23179199 -1.1465495 -1.3023142 0.0013664961 1.0953846 1.2299112 0.7444738 -0.14300102 -1.2813835 0.6481275 1.3129464 2.1318762 -0.58817303 -0.6271711 1.6499833 0.46977425 1.40256 1.5195487 -0.033144474 -1.3465617 0.1927958 0.3923794 0.9110762 1.0752336 -2.2036185 -0.7783595 0.8033669 0.2361484 0.14932245 0.32087287 -1.2531265 0.94515103 -4.7025256 -0.0112580955 -0.72490287 -0.04125364 -2.9036865 2.4029377 0.18388957 2.2931778 -1.6820174 -1.5808681 3.6561594 -0.6438029 2.160299 -0.92062473 -0.07526991 0.6219186 0.5559573 1.2545112 0.8309317 -0.9023521 1.0262592 -1.3331196 -1.3646717 0.66874075 -2.9465487 0.5830681 2.1766658 1.3233236 -0.4156242 1.8333393 -0.31981117 -0.41443294 1.1413045 -1.4787606 1.0748147 0.24855629 1.3883754 -0.53831565 0.0066093802 -0.56079054 0.88363594 2.0231824 1.3230015 0.2811395 3.7175596 -0.5431139 -0.12900665 -1.2270968 0.5929421 1.1698611 3.0162075 -0.96556145 1.8711742 0.2968036 -0.8628132 -1.7328881 -1.4245895 0.37000874 -2.1089456 1.2753198 3.731575 0.8411152 -0.56302273 0.45529473 1.3760382 -0.041535117 4.892476 1.2373013 1.8598963 -4.018842 -1.3761445 -3.3270273 -1.8808188 -0.04803437 1.5329669 1.0166204	L-isoleucine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-isoleucine; major species at pH 7.3. It is a tautomer of a L-isoleucine.
86289302	1.8124347 4.2213945 -2.4265168 -0.23479676 -2.109741 -3.8476653 -2.3824968 0.19210617 0.7690585 3.1329026 2.313061 -1.8990746 -0.5263681 4.6915536 1.4936197 -0.037498876 3.2092187 -0.61688805 -4.070647 2.6137316 -2.58515 -3.3090968 -2.9582107 -0.7328354 -2.4682295 0.37590104 -0.20832443 3.9701312 -0.26086146 -2.2114565 -1.224249 -0.4772605 1.5207417 2.6167727 2.9658442 0.6682166 -0.40954205 0.45078036 -0.9685613 0.3982283 -1.4440492 0.2436731 2.5604968 -0.7301307 0.4027826 -0.6736638 1.7274548 -1.3858215 -1.7451141 1.1396173 2.4809694 -1.2526582 1.6903332 0.9805397 0.7577926 1.7244903 -0.14434233 -0.26564407 -0.9150753 -0.056405507 1.287996 -0.6812279 -2.7096038 0.016706176 -0.753794 -0.48155835 0.69201124 2.9033732 -1.0898087 -0.9915616 0.5245424 1.531345 -1.3577878 -0.24835566 1.015235 -1.6980014 -2.346285 3.4895427 2.339563 1.7539821 -0.65507764 -2.2601972 -0.63350934 2.3243158 0.3136769 -1.6808844 0.62361604 -1.3243616 4.220086 -2.8539844 0.33445376 -1.3147576 -0.9825509 -0.17905825 -1.9284809 1.8240201 0.4718845 -0.50053287 -1.8647858 -0.73740625 -0.10188255 -3.622785 -4.1906757 -1.2744248 3.6863942 0.09465839 -0.89215934 -1.175956 -1.1738913 1.7431444 -2.9042058 -0.16056818 1.505264 -0.54914147 3.2818563 -1.4327571 -0.4890958 -0.8682071 2.7280095 2.1513243 1.7846352 -0.3776634 -1.8655808 -0.93061376 2.7607071 -2.3289173 2.767246 2.3883004 -1.7744943 1.8805579 1.5817819 1.2914717 -2.8664045 0.16831481 4.758438 1.6126878 2.1090117 0.25432578 1.3965634 3.72268 -0.68225485 0.32705924 -0.81668746 1.9246662 1.1286708 -0.054237045 -2.7295282 1.5111117 -0.6795379 0.27890217 1.2908162 -0.9170493 -3.7779613 0.3965786 -0.12078181 -0.76633805 3.212929 0.59007406 0.18911813 -1.449304 -1.8150728 1.2326852 -2.2423136 -0.43896282 -1.0273035 -2.58988 3.642705 0.67179334 -2.3546202 -1.2796994 -0.86183083 0.9572382 1.1515424 -0.3364305 0.2148711 -1.0455878 0.60148996 2.5563884 0.29000896 2.1814198 0.11885868 0.13862321 -3.9159958 -0.9008992 0.01356668 -0.9494904 -1.7412525 1.098632 0.22538587 0.8549463 2.2185194 2.1300282 2.1120558 -0.5179749 -1.3616691 1.6871846 3.1970544 -0.7085688 0.05158095 0.2761082 1.0925612 -2.4314404 1.6325241 1.7614595 1.5792805 2.0415907 0.27930662 -1.4221194 1.1814992 1.5522175 0.4769422 1.9354041 0.34327203 -0.3209726 1.6966841 0.69625175 -0.43450236 -0.3565314 -0.6884292 -0.1279535 1.8216293 -2.9379559 -0.0045556277 0.3839212 -0.8764882 -2.0104902 0.8809592 -1.2082763 0.009670477 -1.490434 0.8219007 0.82759345 2.7595904 0.07548356 -0.03390801 0.5527586 0.19956073 0.07348478 0.67320096 -2.3471148 -1.2475603 -2.413455 -2.6669066 0.56333107 -0.99381423 -0.62078 1.5175719 0.8721376 0.4224651 -1.6311147 1.1588535 0.72247416 -0.15962692 1.3653655 -0.28743437 0.6586677 1.9060364 -0.6960551 0.30155823 -0.40116456 -1.1788452 -0.40351158 -1.6463399 1.398297 -2.807263 -1.2947654 1.084531 -0.25251225 0.9430337 0.612137 0.44087985 0.7162165 -0.5748457 3.9057186 2.2491586 -0.39598727 1.0547526 -0.029903084 -0.03633584 -2.2000744 -3.2812016 -1.7550042 -0.780311 1.3028122 1.9313296 -3.2122767 -2.1929321 0.10052091 2.5274115 1.6108301 -0.20805158 -0.108579546 3.2386055 -0.12177876 -0.38224638 -2.147954 1.9871609 -0.9329968 0.6517843 1.442675	Dihydrophloroglucinol(1-) is an organic anion that is the conjugate base of dihydrophloroglucinol, obtained by deprotonation of the enolic hydroxy group; major species at pH 7.3. It is a conjugate base of a dihydrophloroglucinol.
452306	-0.29119483 5.838175 5.539178 -9.890342 1.2122765 -9.402966 0.44548798 6.083324 -5.5081725 10.323917 9.531837 -3.3757818 4.396949 -4.7245054 1.9590684 -9.509685 6.3039117 -1.7148751 -16.921335 6.914311 -13.448069 -12.208516 -6.711499 -19.273537 -8.266929 8.518847 13.535995 12.106447 -9.402134 -9.374906 -2.6942983 -5.043574 0.87417036 18.053652 6.114576 11.50462 1.8419918 13.365862 -2.2686863 14.621062 -6.444206 -5.3931947 -0.031148314 -2.2828476 -12.625085 0.09322403 4.7396283 1.3283031 -5.566803 10.218459 10.241648 5.4424596 7.7449656 5.661472 10.669376 2.0818033 9.060683 4.460993 1.6018932 -8.16548 3.094458 -7.67401 9.752014 10.241764 -1.5621784 -3.4084668 7.503393 1.0361527 -0.8005409 2.4748566 0.003589293 8.908672 -11.371475 6.4368653 -1.7178609 0.046977438 -7.491749 -2.2121787 3.0589108 2.6372967 -10.199491 -5.6189685 -3.124607 7.1089067 8.206703 -5.2603006 0.49989343 7.011138 10.778075 -1.606208 -2.6169899 1.742459 3.031777 10.652057 0.074290745 0.34271684 5.395062 1.5085874 1.1563686 7.21539 5.140952 7.8202543 -0.3442637 -1.1338258 -2.5738382 -1.057419 -6.5311375 4.537137 3.3086848 16.430775 -13.783845 -6.7120996 -11.868364 -2.513214 0.4777953 -2.029246 -2.8353295 2.2505503 -0.8843535 11.417411 6.7659264 -1.1527629 -6.4314203 -2.658089 2.5009995 -13.59855 13.080414 7.8623796 -1.7325591 15.2711735 12.375828 -3.1049633 -8.211892 9.800635 9.092384 -2.2233756 -4.2629633 2.975971 20.570353 6.0171366 -7.420283 -4.712949 6.861626 13.034026 16.342377 -19.941782 -5.541346 11.487891 -13.065826 3.1800017 4.5051575 -2.2735276 -5.895886 8.798071 -5.983502 0.79164416 8.205666 10.420199 15.159748 -8.699111 -11.485118 0.78319216 -7.752424 -10.512962 6.1891184 -2.792123 12.115987 9.602096 -12.194763 0.7062848 -0.45435268 9.632606 1.1586804 -0.7112141 1.7515118 -5.8149643 20.299192 13.796132 -14.287033 -11.54465 8.797408 -5.228162 -6.3640466 6.6090946 7.4681187 4.450316 -3.64121 -0.46285033 5.0999484 4.9054646 7.2112255 9.728819 1.415685 -3.9329367 -0.46663392 6.079773 4.20858 2.048908 4.1479692 -1.7374005 -6.2992697 -6.6199985 5.987182 9.676626 -7.606361 -2.3464773 2.3077157 2.3848984 6.0852513 4.1492577 3.8026962 4.148845 2.2711766 -3.7404737 5.6448164 7.193267 -12.433844 3.1710992 7.411208 3.493506 3.0551205 8.836233 -4.937111 7.8678393 -14.944179 -2.8491855 -2.9602394 9.717103 -2.5424006 2.7874863 -0.34016153 6.0831137 -10.744034 -7.8424397 3.3689046 3.1605816 9.008224 -0.7962599 0.62002313 -0.85955054 8.253897 7.4519196 3.958529 -5.642324 5.74163 -0.0037074834 3.6972857 -6.046859 -6.9565973 5.6323786 14.991985 6.686366 2.6119328 2.7240853 -7.228299 -2.4087849 10.71319 -8.398836 0.7011528 -0.9827425 1.9597111 -9.22264 -6.5977573 -5.525052 4.383458 -0.62090886 12.4856205 6.1046176 15.719776 -8.340027 -0.92260087 0.7286507 8.109379 7.723844 11.817397 -0.37813762 -6.826523 -2.2386885 0.40129408 -1.9873774 -6.829815 1.0968695 -5.7830005 1.6476516 14.723711 1.1170346 -2.489251 2.542706 11.499876 0.7945162 17.564175 -1.026217 12.659058 -0.4857402 -0.7513628 -16.104109 3.6266913 8.103883 10.322556 2.8553994	Pantethine is an organic disulfide that consists of two molecules of pantothenic acid linked by amide bonds to a cysteamine disulfide bridging group. It has a role as a nutraceutical and a coenzyme. It derives from a pantothenic acid.
6591	-0.20962945 1.8742288 -0.266977 -0.2768024 -0.66676426 -1.5086147 -3.3421366 -1.3807905 -1.8290713 -1.7981943 2.92908 -0.18854108 -0.37349835 -1.5875621 -1.8358947 1.5246239 -0.060927898 0.3845594 -3.8872952 1.5561184 -3.8038201 -1.1954564 0.33524314 -0.774574 -1.6052016 1.1135235 -1.3775115 2.1584153 2.1627135 -0.47763032 -1.1219723 -3.0353742 2.4907908 3.345467 0.6777942 2.0391161 1.4928005 0.33721805 1.1954257 0.97009665 -1.9058471 -4.5163045 0.25808743 -2.612713 -0.933731 -0.741891 0.52181345 -3.1940289 -1.4328148 -0.38419434 1.128646 0.8533549 2.643154 0.6330792 1.5126874 3.8728635 -1.3238019 -0.6261387 -1.9567586 -0.7878058 0.14054617 -0.33845374 2.579015 3.1904721 -0.21902648 0.85855895 2.5854006 1.4045992 0.19932333 0.92805815 -0.008452073 4.178172 0.5905117 -1.2857617 -0.82021934 -0.07248013 2.9871275 0.3063283 2.6263247 2.6143994 0.11353426 0.11423206 0.42339593 0.78996325 0.69110703 -3.797568 0.9535589 2.5742671 3.9524007 1.3334594 0.7625683 -1.2081288 -0.5613028 0.6847651 -2.8904192 3.6553383 -2.7031546 1.1170186 -1.8220731 0.9600795 4.035934 0.7291728 -1.7371669 -1.6358948 -0.2786692 -0.113712475 -0.38172737 2.4312868 -1.722502 2.4297557 -0.020132784 -3.537953 0.13270348 -0.9446867 -0.9580828 0.12618658 -0.8143055 1.303008 -0.54380405 -0.7242684 0.47776735 -2.6335735 -1.8896598 -0.52762645 -0.40871763 -1.0084933 2.3753252 1.4449756 0.35386854 -0.20507559 1.8831687 -2.2315073 -3.174906 4.1716423 2.2696605 1.0259358 0.5837666 0.11424433 1.8224391 -2.7513251 1.8151472 -0.0899385 1.1696771 0.18283625 0.58613956 -4.1347475 -1.3159285 3.2276 -0.0058555603 -1.4591546 -0.9184248 -0.12003359 0.49287665 0.13977826 1.6656675 0.37647128 3.022783 -0.4614731 -2.8749676 0.7403941 0.02395115 -0.6049651 -1.5230882 -1.3381736 -1.2099756 -2.1493368 5.0021477 0.7340827 -2.5207815 -0.0055073816 -2.6662116 0.5212737 1.4758823 -2.1885695 1.2913313 -3.3151102 1.4266448 -1.9137486 -1.7126095 -2.3671424 1.6883976 1.3041837 -1.36362 -0.5026617 1.924013 1.6842341 -2.672932 1.5355475 1.3528737 1.1845186 2.9263685 2.053114 -0.35942766 -1.0922903 -0.7654619 -0.24480034 2.1101606 -2.582509 -0.58068836 -0.15154159 0.8475644 -0.4084022 1.4709773 0.39000756 1.010248 -0.055387504 -0.33843285 -0.22064632 0.213123 -0.9920986 -2.301003 0.64755106 1.9814326 -0.7636652 1.7899543 -0.2830108 -2.532899 -1.6275085 -0.886348 2.2382658 2.7482126 -1.862908 -0.19053443 0.21542314 -1.4089031 -0.6805877 -0.80401874 -4.298399 0.6646117 0.946713 2.3820314 1.478011 1.1268653 1.037844 2.5827818 0.84495544 1.7853601 0.83189905 -2.4758563 2.7589002 -0.3747294 -0.8052666 -0.24822503 2.4404259 -1.3081636 -1.6748633 1.3857452 1.0347105 -4.754476 -1.5309479 0.7089462 1.4034433 1.0510123 0.058404207 -1.2253726 -2.1590078 1.6942391 0.8396994 1.9675578 0.18715514 1.0759844 2.0764623 1.8664927 0.18438981 -0.27367088 -2.189087 0.7658241 -0.38238353 2.131385 -0.5083348 0.5966941 -2.1031437 0.3137778 1.0363665 4.550309 -1.7893311 -0.10876873 1.2682831 -3.3211963 -0.5866855 -2.5599275 -1.206466 -1.7707838 1.4359646 0.6114516 2.2499695 -1.8344877 0.21240409 -1.0539365 -0.6145315 2.3427665 2.0471206 -0.21544491 -4.562805 2.3167589 0.42224202 0.4149649 3.3786893 0.85479426 -1.1380208	1,1,2,2-tetrachloroethane is a member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1, 2 and 2.
70678953	-1.0632485 12.911507 -0.3592344 -3.2317214 -2.0624502 -22.785765 -1.2779567 3.5705588 8.614458 6.3469105 6.746334 -9.639897 -6.214379 7.1982217 1.7830211 -2.3710883 6.40178 -5.4083095 -25.152992 12.811529 -8.258591 -18.06553 -14.042401 -5.516281 -9.344033 1.9922726 3.2591605 10.215916 -0.29542914 -11.152905 3.242649 -3.9691277 2.7472754 11.415527 15.82744 4.2033296 -1.4157704 8.550797 1.7045594 -0.6104382 -8.486641 9.724615 0.7177255 -2.5311413 -9.880541 -1.0438062 2.2619 5.19711 -4.4349566 13.915202 13.570607 -2.484333 7.6070404 6.796967 12.211591 0.6775409 -0.9844762 6.761506 -5.1772757 -5.514532 7.5533075 -8.111428 6.865175 10.578283 -10.839481 1.1615176 8.205689 5.1738205 2.2571073 -3.5730803 2.1264048 6.1326056 -17.567268 2.3372288 -1.2959509 -1.9685252 -16.069794 10.751104 3.6464014 7.097436 -11.1407795 -10.604827 -3.6566365 6.365496 4.6512566 -6.0429277 8.7891245 4.3909063 11.56902 -4.0138254 -2.468733 -3.4913177 1.5019497 6.8794203 -5.1233883 2.8599985 10.522167 -1.1747849 -3.0409646 -3.8430073 8.506467 -0.52047545 -14.806524 -3.6378424 7.0843434 -0.89925474 -2.5890732 -0.6572145 0.8598086 12.618334 -10.068998 -2.263052 -4.034779 -1.0408775 17.163343 -7.368699 -1.6483266 5.939392 11.604713 9.55771 7.6044784 0.44113883 -15.28354 -3.162749 11.09362 -16.002848 20.912287 14.776859 -8.568979 12.771259 4.023622 8.548835 -20.40718 16.93622 24.741945 -0.038963884 4.6309795 -0.07810312 22.76259 14.481595 -1.540422 -4.04802 1.370517 9.034887 22.431515 -14.068171 -7.1318727 19.64708 -12.985536 0.6141448 7.338427 3.0572135 -18.759861 4.0895433 2.2963343 4.8152003 19.565321 12.546244 17.992073 -9.7292595 -16.124355 -3.0233896 -15.54089 -4.8707223 2.903651 -8.576731 30.024635 9.225009 -13.622309 -1.7554955 6.6656256 8.154634 12.306056 -2.991184 -2.0980017 -2.6367362 20.481388 14.131267 -2.5542624 -1.3892565 -5.0128503 -1.4237622 -10.169758 2.23207 7.28178 0.15959837 -1.5171119 -3.770674 4.9124255 -1.8877099 13.998349 5.224457 5.5526485 -1.5040417 -0.6668546 7.3862386 6.883354 -0.32631332 1.0621786 -0.3998715 -3.7327082 -3.6488945 6.1931314 13.884381 5.3621163 1.4505558 5.5015354 -3.9603884 6.4751115 8.15187 5.7400823 0.6303134 -4.657741 3.0015302 0.20996864 10.182824 -3.477076 2.4262855 6.6914253 -2.1936188 -0.6376555 -6.9953876 -7.166916 8.415139 -10.874369 -7.1929035 -7.97874 3.678422 -0.29581118 3.7118936 1.9288781 6.848277 -2.1054664 0.5462977 -0.45273286 0.64087576 9.255602 -0.015321955 -10.616223 -9.169912 2.1980257 -1.4436847 -4.900372 -2.532931 7.2090735 -3.5018399 0.776419 -5.6309566 -5.2096753 -2.1819103 9.626567 5.880569 -0.6303594 6.291973 2.221135 9.472743 1.9085814 -12.963341 -3.864379 1.0674741 -5.52858 -6.0457687 -1.8080815 1.9018229 2.1199963 -3.6150892 6.233235 5.3554583 8.81456 -3.8587525 1.3994081 3.596683 3.228022 0.98416865 17.57442 10.055204 0.5995263 -6.8488464 1.5817502 5.676819 -0.93726563 -2.9708881 0.8684386 3.0241673 8.784425 -10.382109 -4.90221 -3.760581 8.974794 -0.51371634 10.2605715 -10.873822 20.141705 -7.3561563 -0.37796706 -19.063637 -4.809538 -2.072303 7.464928 6.8671875	CMP-N,N-diacetyllegionaminic acid is a CMP-sugar having N,N-diacetyllegionaminic acid as the sugar component. It derives from a legionaminic acid. It is a conjugate acid of a CMP-N,N-diacetyllegionaminate(2-).
11865354	2.3968816 5.255135 -1.2290471 -0.5834741 -3.0984726 -6.206668 -10.069552 -2.8601446 0.8243124 3.7906737 6.5370116 -6.2934427 1.4559287 14.297582 6.0699778 1.8754218 7.893047 1.0030923 -6.9960585 6.8964443 -1.870328 -3.6774766 -3.698333 -4.433654 -3.137268 -0.25599384 -2.0510886 12.23665 -2.6495516 -1.8584905 3.2128353 -1.6265029 2.5007672 4.8608203 4.329126 0.25036788 1.0852591 4.150381 -1.7049465 -3.1059067 -2.4719572 2.4357753 5.5051045 -5.286731 5.194385 -8.6401415 5.3683014 -7.5415983 0.18575194 3.1474686 6.779462 -6.0382996 5.154606 1.3137991 0.34628206 4.8492303 -3.1759717 0.36193156 -3.6268353 -0.2795574 0.5187753 -4.3441834 -7.4872913 9.403182 1.4738076 -4.5463347 -0.698031 2.0951452 0.38822752 1.3867892 -0.9458052 0.12379737 -2.061333 0.29766905 2.7625198 -3.1347265 -6.1376767 11.879202 7.455884 8.620931 0.31331658 -2.12892 0.035418868 3.404551 0.5582709 -5.035964 -1.0486797 -6.4441304 12.268486 -3.6564162 0.4219417 -2.874017 -0.23743497 0.4596644 0.16189578 4.1492443 -0.69397193 2.1329505 -2.8780618 -1.6928527 -0.8572591 -9.678208 -8.263209 -1.2127222 4.665505 5.487162 -0.2164973 -9.838027 0.06793864 3.2778208 -3.715854 -0.41663462 -2.1498332 -1.1683948 10.093439 -3.3092215 0.60555017 -0.6678355 4.755676 4.604936 3.7122254 1.2176545 -2.3320339 -0.71775305 8.998442 -10.656109 8.015483 1.8586346 -3.2133691 5.87921 2.4888425 1.0929108 -8.531998 1.80626 9.172205 5.4145246 1.0951233 1.2763256 2.2595916 8.424207 -5.500985 -0.012004301 -1.0457814 1.0288794 4.1798506 -5.9401574 -2.5029364 0.48260117 -4.3489957 2.9915106 1.6527348 -3.0162706 -11.017712 2.4564657 0.42724228 1.389832 4.2418866 0.8235054 2.8293173 -4.54293 -4.4975996 1.7147436 -3.2767348 -2.6794102 2.4360688 -1.5724093 7.977812 5.811009 -4.4238906 -3.6079693 0.77925503 3.9413736 2.8045664 -0.6286838 0.7064434 -1.1367745 -0.4077543 4.748936 -4.18324 2.761704 1.7538345 1.8899027 -6.579262 -5.2894 4.5954447 -4.019607 -7.27823 3.6343286 0.21039581 2.2830186 3.1414998 0.111649044 2.085603 -0.48646587 -2.4219503 -0.87072295 5.1692996 -4.7353964 2.041101 1.7507138 4.6010237 -5.330813 4.3934865 5.1402483 3.289098 2.901099 0.67770714 -1.2166674 3.4460657 5.592936 -2.5637722 3.111508 -0.84019464 -3.8831015 2.6257367 1.431295 0.05707302 1.1010103 -0.25396943 -1.7539189 6.6312757 -9.5304365 -3.42428 -1.0990899 -3.532407 -6.200644 4.5356774 -2.5624814 4.490118 -1.2902819 4.67859 6.935721 5.055427 -4.114929 1.8483903 2.2018101 -1.2756575 1.6901326 -1.8405777 -3.554889 -1.8947897 -5.0425467 -4.5762477 0.7818624 -3.3557985 -2.8971932 2.6730576 1.691144 -2.9369686 -3.0035427 -0.43081662 5.162645 4.131258 -0.51377565 -0.71683574 1.6925573 2.5816214 -6.095847 1.7244606 -2.5920987 -5.11868 -1.6380067 -5.3104696 0.78851914 -7.4444036 -2.056571 -1.5439036 -0.40767395 1.4115697 4.1612616 2.8682463 -4.7578673 -1.5703744 10.43545 7.741213 -6.2968097 2.7080383 5.478475 -0.95771676 -3.1646724 -12.938365 -5.714298 -8.851892 5.8326435 4.579444 -5.8006535 0.518505 -0.4848566 6.293884 0.020577848 0.462473 2.11467 10.909755 -0.9670523 0.26838914 -6.5057116 1.0544546 -4.09068 1.3996719 6.8391366	Thebaine(1+) is the trialkylammonium ion resulting from the protonation of the amino group of thebaine. It is a conjugate acid of a thebaine.
5317291	-4.0269623 1.8786335 -2.2815456 -1.9963586 -0.118000865 -8.545992 -5.342931 1.1773883 1.6046996 0.73539656 10.299043 -10.4213 -0.29115093 15.713037 9.1521 0.59783345 7.475015 -0.27160206 -14.93551 7.1042604 -3.0845597 -7.020063 1.7119302 -5.5625367 1.6756262 -1.8372314 -1.2454956 10.75195 -2.782885 -1.674221 1.0445981 -1.0401984 5.693861 4.8819094 2.096345 5.0123367 -0.26778775 2.318891 2.3717008 -2.7706704 0.1140385 2.5016592 -3.04281 -9.312927 4.6777983 -4.231685 9.190767 -6.257884 4.1755395 8.901441 6.54516 -1.0436555 3.5660899 5.59227 -1.474733 3.5605774 -7.2398076 -4.4097633 -4.295823 -3.0319064 -4.12075 -3.9158897 -3.1004434 3.161107 -0.5006799 -2.8961527 1.991824 2.9195046 -1.1068113 6.574349 4.223601 -3.7558978 -0.8196502 1.9262778 -3.162734 -5.4817953 -8.6979685 13.585611 9.685149 9.152875 -0.55916715 -6.396291 -0.8600234 -0.2414256 1.9552636 -1.0738603 -2.6310833 -4.1707206 12.661139 -4.4187326 -2.5138562 -7.268996 0.44391024 -0.2236083 3.7862267 2.2868738 2.876264 0.3498092 -3.7503638 0.16110054 0.5726831 -9.995551 -9.235999 -3.132465 5.7312818 3.0575302 -0.22888476 -5.998878 3.230269 -2.1663637 -6.2182417 -1.1042061 -4.1135736 -0.09971428 8.600064 -4.300884 0.50655735 -2.4043517 3.0572748 8.02815 5.9744773 1.1531519 -5.8042903 -2.7394788 9.069549 -7.9329023 6.5426126 4.956273 -8.320436 3.0260005 3.0023022 2.1340544 -9.811453 1.7913532 12.267767 6.5753794 -1.962131 -4.0526304 4.710386 9.771484 -4.756157 -3.389393 -3.677648 6.2227664 11.417099 -7.629422 -1.8114443 0.7304314 -6.806813 0.54475445 9.334769 -2.9482787 -17.097414 4.2201066 -5.1807656 4.825136 7.7388735 1.6011622 0.5487568 -8.936597 -5.0322533 1.2968743 -1.8698562 -3.9975526 12.407306 -4.7414103 13.337424 7.0578437 -2.7715507 -5.136047 1.6041144 3.7953608 6.9603586 -3.1738443 1.5919101 -0.47871706 5.1289225 1.8620198 -5.0429144 3.3203213 4.189481 -2.8326738 -9.758396 -4.446777 4.644932 -3.977534 -6.6422515 4.663973 0.29478052 2.0034873 4.3284955 -1.228245 1.8875768 0.53893626 -7.4426036 -0.11284977 3.9226253 -3.8451004 -1.6769603 -2.4627051 2.2401085 -8.354264 3.411006 4.0691943 -0.559484 -1.0571742 -1.9630986 -1.5210075 5.0244317 2.4837258 -3.7833133 6.343263 -0.4767937 -0.9720731 4.140433 1.1438433 -1.2193165 6.537423 -1.266306 -4.3022976 2.7374275 -8.756045 -5.4040565 -0.6662452 -6.4646754 -2.7247944 9.551386 -3.1588602 2.4481084 -6.1561913 5.226328 9.9790325 1.4917601 -2.2839756 -4.7586985 0.017875148 -2.8328798 0.5035318 -1.3758788 -3.6725175 0.5438105 -6.7409573 -5.280058 -0.8455595 3.5293043 -1.367382 4.2307363 -1.0628777 -2.200686 1.9770818 -0.50240403 5.8519597 5.473522 0.645731 -4.075153 -1.6019695 2.0807161 -8.104747 2.5067153 -6.0855656 -1.1407459 -7.2170367 -5.5363917 5.480472 -7.193782 0.4863901 -0.9411905 1.475047 0.8638421 6.0028653 5.907906 -3.9534738 -0.13862754 12.065899 10.676132 -1.6084249 6.2228537 5.708246 4.078005 -1.6882927 -11.677634 -7.2301 -8.064147 7.3220572 7.576988 -6.845151 4.6598854 0.19139011 8.297414 1.910474 0.7217516 0.813169 9.110202 -2.6389933 2.818001 -5.2075944 1.8520153 -2.51402 3.4090831 5.180078	Eupatolitin is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 3' and 4' and methoxy groups at positions 6 and 7 respectively. It is a tetrahydroxyflavone, a dimethoxyflavone and a member of flavonols. It derives from a flavone.
145864712	4.2349586 12.497971 5.1185837 -16.667835 2.3910382 -30.33973 -5.491373 11.643642 -1.6240108 11.586624 11.825479 -24.604568 -3.8499887 2.653506 2.5691366 -14.0527115 -0.83149886 2.0417974 -41.140068 9.20525 -18.92877 -19.692772 -9.082893 -32.243 -16.503225 13.4014225 4.420002 28.405657 -14.164411 -13.921925 3.1647992 -12.452306 -2.942201 21.062319 29.973774 11.4913225 -15.356778 36.149014 -4.480903 13.522421 -11.330965 -14.274357 -2.1632695 -2.8947012 -24.717566 -4.715481 -5.7288084 11.573493 -0.6506003 33.908936 21.61956 4.633943 20.068024 13.933754 20.5491 -12.85216 -2.023777 4.6157684 -2.3796554 -9.905378 -1.1519418 -30.752874 2.468199 34.03404 4.0789237 4.0467553 3.9094138 1.1374943 8.690814 -9.850373 -0.4736907 0.6611105 -18.76245 15.733593 -5.5782485 -5.8515167 -20.26449 25.961376 3.504201 10.369649 -21.407778 -6.156066 -2.7971904 19.550789 9.323878 -5.878672 12.046522 6.7477455 35.143097 -14.17166 3.6758747 12.794373 8.766611 0.51368874 0.40973622 -5.406635 12.613516 2.0120769 8.301314 13.927378 16.5768 9.132067 -22.495337 -1.3220079 -10.937898 15.74503 0.6845107 2.228491 7.0684175 22.447836 -17.101532 15.661766 -13.624636 -5.852596 13.203233 -8.568254 -5.3959265 15.596841 20.66169 30.104479 31.751537 11.487589 -23.192749 -5.045189 11.961815 -46.39251 31.426615 26.924223 -6.627784 16.94776 27.272795 -13.954447 -19.450417 24.903843 29.330883 -1.3356279 14.504135 3.794064 39.2997 9.082479 -24.068878 2.6198146 0.44407085 11.8769045 41.590946 -40.105717 -18.062828 33.814613 -26.470049 3.8785303 11.871986 -0.21094142 -21.519375 10.974305 -8.199652 10.814187 25.38351 30.743822 45.507282 -3.6653476 -34.979362 7.404548 -18.131767 -16.943867 17.223589 0.9938116 36.782787 26.932331 -21.029615 12.273045 15.247633 32.50213 2.0245192 2.9695807 -11.287825 -2.5340698 38.9812 24.735657 -29.843687 -32.850315 -4.520053 8.553532 -18.667206 3.4343224 17.144312 7.585252 -4.8045716 -2.7654848 15.635288 20.950106 10.887546 33.61681 -3.475724 3.370305 1.5628712 5.333233 7.0497565 14.0476265 12.605415 7.8252935 -13.627779 -4.9893246 14.0633135 22.220583 7.8423133 -16.493605 1.6081977 1.2497178 3.6238387 10.960308 -7.8152895 -7.4188185 2.2174838 -23.454733 -4.556292 5.7751894 -15.021783 -4.3578653 20.646097 -11.847121 -11.38713 10.424706 -13.845265 17.61148 -41.194492 -3.0863576 -19.460085 6.8450294 -7.6196404 23.91426 2.245173 9.456779 -8.353747 -8.678723 3.2884524 2.802217 33.544975 -0.9071602 -23.375856 -4.0548143 -7.966349 -4.339547 9.085097 -7.605977 12.291362 10.475639 6.2092986 -14.077632 -13.542189 10.277159 12.901002 1.7704988 -7.609577 8.169685 5.4951086 0.4415894 9.269275 -25.685 -18.007864 -2.8697054 -2.8353944 -16.80308 1.3779787 -10.888974 13.411773 -3.2670162 7.255784 -7.3896856 22.25459 -6.207291 -9.304202 -13.0833025 1.9819608 8.790553 15.926888 28.867725 -8.687682 -12.298737 22.373077 -6.401144 -16.526983 -2.4937768 -6.8820863 -0.3080546 27.726126 -0.20007989 -1.4038235 -5.2588673 23.995441 15.569518 24.401072 2.272556 27.570688 -4.061568 7.299374 -30.014196 9.485014 -3.96869 15.897576 14.8994	2-O-palmitoyl-2'-O-sulfo-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltriacont-2-enoyl]-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S,8S)-2,4,6,8-tetramethyltriacontanoic acid. It has a role as an allergen. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
44629505	1.7081473 2.4205961 -1.4239248 -0.8481351 -2.7010608 -0.96186376 -0.4742517 0.2658398 -0.21445258 0.7770517 0.6606779 -0.8197744 0.25279486 0.8114261 -1.0407959 -0.9083574 0.79151577 0.5480995 -0.9326494 2.0913603 -2.9727054 -1.3629513 -1.8671403 -2.0322697 -2.5625813 1.158405 -0.098903835 1.969179 -0.25762886 -1.0815412 -0.7349858 0.3917314 1.6214114 3.3528485 2.9238918 1.0434285 -0.072765976 -0.3863055 0.92050654 0.8048189 -0.6157658 0.88294244 0.8227538 -0.25366116 -0.44344544 0.09852342 1.5972378 -0.63602734 -0.72375715 0.5224133 2.15275 -1.5523006 1.0890048 2.004426 1.5960729 1.2810374 0.8348238 -0.44019493 -2.0108962 0.53582084 1.0502563 -0.267154 -0.026775762 1.7309717 -1.8731241 0.411145 0.38258767 2.1622984 0.114089966 -0.9587809 0.22660199 2.7335565 -2.624391 -3.8835073 -0.2888003 -2.257136 -2.5240796 1.8582822 2.7217062 1.7860887 -0.46180496 -2.7401373 0.7307944 2.4708307 0.8804009 -1.1025404 0.56335163 0.25468332 2.4470649 -1.7032881 -0.8807018 -0.8167322 -1.1018322 1.2454215 -2.372482 2.7066727 0.14226952 -0.6380069 -0.88232994 -0.47515312 1.0999485 -4.4029484 -2.6741772 -0.92631716 2.477374 -0.39466694 -1.2745103 -2.059238 -1.1955764 2.8521473 -1.2207818 -0.10454947 -0.45519215 -0.7394191 2.915073 -2.1821518 1.1556133 -0.4411248 1.9017047 2.0263288 1.197637 -0.95340747 -2.5194755 -1.9547698 2.7926745 -3.3505461 5.1518545 1.1394168 0.11828658 2.6720235 1.9202305 -0.630355 -4.227641 1.6496912 4.2308264 1.2048745 2.8195348 -0.037385523 3.8593645 2.834742 -0.24662644 -1.3841975 -0.40947756 3.1487846 1.9592419 -1.9797854 -1.5801357 3.437099 -1.3937515 0.5775929 -0.55251956 0.511895 -3.6139152 -0.94013065 0.77812135 -1.7003784 3.5145862 0.64344484 0.78302103 -2.9204814 -2.5960286 0.6194571 -3.5672297 -0.4675437 -0.7896357 -3.5639515 4.1065416 1.9392519 -1.3986564 -0.27181745 -1.4045484 -0.45374098 1.8666097 -0.4711771 0.58603 -1.2197613 0.09800814 3.1925287 0.9622706 1.0755571 1.2627741 0.90430444 -2.021746 -0.5244365 1.1370584 -1.8561451 -1.301086 1.2780101 1.0066816 0.523903 4.125494 2.8654196 1.2010278 -1.1067983 -1.9841639 -0.006040126 1.2703934 -0.71932465 0.008660708 -0.4593724 0.5643007 -1.3848231 1.9853327 3.5630226 -0.40816224 1.8332665 1.2925476 -0.27443865 0.67580223 2.7006304 0.48218802 1.7553455 1.3166457 0.45572346 4.076297 0.989501 -0.3410093 -1.6954076 -1.2750233 1.3933243 2.729519 -3.9009774 -1.7779961 -0.26977348 -2.5394027 -2.4715252 1.5252156 -1.9000863 -0.7297954 -0.68957496 -1.3084557 1.9283185 1.0179772 -1.0911951 1.6578106 0.9711369 0.7378204 0.55210006 1.6231147 -0.055366166 1.2771477 -2.7830107 -2.8309348 0.5619847 -1.3882711 -2.3867483 1.969963 1.9554274 -1.243604 -0.7170265 2.5917983 0.97727185 0.3445825 1.1351885 -0.67086434 2.050494 2.8754814 -3.04239 0.62316537 -1.9700694 -1.593556 -0.50763416 -2.4872668 0.97787756 -3.5498426 -0.45514905 -0.5260916 -0.17259496 2.5137 0.9078777 -1.2626269 1.439692 1.5954916 2.531384 2.2844007 -2.95163 1.2945161 -0.3876012 -1.8166641 -1.7801628 -2.6027527 -1.7738962 -1.0202279 0.5732871 1.4633586 -3.178508 -1.7421668 0.31554464 2.015297 -0.33379975 2.4086077 -1.4520248 3.0580444 -1.2986393 -0.054279517 -3.2924614 0.47333774 -0.5011642 1.0758743 0.8465345	Ectoinate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ectoine. It is a conjugate base of an ectoine.
11966125	5.083215 20.912624 3.8587883 -5.8274593 5.390974 -25.708294 -2.4079933 15.068841 5.848751 14.339288 13.087503 -13.4788475 -0.58886725 8.917056 5.8456364 -7.1509194 9.444351 -2.0465884 -33.084072 15.628946 -19.115295 -19.559721 -20.50796 -17.097784 -16.784218 5.733232 5.0856624 18.2739 -6.537543 -14.202237 -1.1665554 0.16566713 4.102867 15.629818 18.664198 8.014811 3.9754715 19.150198 1.310266 4.1892486 -13.330062 2.8105447 -4.124022 -6.9822607 -18.533823 -0.19964945 7.5848317 -0.4497128 -3.0341926 10.141126 20.926453 -0.8568765 11.850034 11.391749 19.253428 -3.3110924 2.2349646 0.25352615 -7.3871355 -12.792493 4.625005 -11.994282 10.911 16.472586 -7.2749305 0.75121886 6.408072 1.8396459 6.3720064 5.091576 2.5571575 10.2164545 -21.681936 8.273647 -1.0129185 1.4700644 -20.688951 8.935979 5.898638 7.49287 -9.32863 -10.561161 -1.3238146 9.23108 3.3348157 -3.9192882 10.933926 6.923975 15.259722 -9.180342 -5.124718 -1.9255923 7.4666047 6.2730026 -6.9257035 -0.93890315 15.048935 -4.9475384 4.1479454 1.7548817 11.248609 7.4482207 -13.471904 -3.377605 -0.67657334 -3.8253438 -0.67002904 -0.31937894 7.3184814 22.061687 -16.304565 -5.807477 -12.460035 -1.8518133 13.30691 -3.4263103 -2.118017 2.3973358 12.687255 13.392792 15.545793 -1.8200438 -24.795336 -1.8569075 10.434786 -20.552729 29.022049 15.023266 -5.2355723 19.965229 12.274633 1.7775697 -20.012978 20.454119 28.191132 1.3275118 6.498291 -0.0077675898 29.009937 16.575829 -1.5895953 -5.866161 3.9129522 17.95688 28.137693 -23.992455 -6.7887797 25.29101 -23.944447 5.2303467 15.7593 -0.02700338 -24.034204 4.5259304 -5.727556 6.0353093 21.42538 21.089714 23.91619 -12.5895195 -15.32381 1.7521249 -21.064365 -10.506887 6.40343 -12.50618 32.05453 12.239902 -16.103697 -2.5702367 5.3915153 11.026918 14.00721 -6.538175 2.0963168 -6.39954 25.595613 10.2533865 -1.327325 -3.393926 3.7334902 -4.019745 -8.229646 -2.2258875 16.443645 1.4215343 -4.869008 -4.87791 2.9353166 -2.458073 17.635197 11.594852 5.2478237 -5.51564 -6.17877 7.7155027 5.1687193 -3.2664175 -2.440552 -2.4960642 -10.063747 -11.187667 12.593739 16.674618 1.4465548 2.6355603 3.8852346 -3.8771482 12.977547 14.344312 5.5583177 5.5568 -0.12483013 3.1168928 3.277317 12.45015 -6.901708 6.8733397 14.40006 -0.7779975 -3.394042 -6.437485 -9.146163 9.765371 -17.359718 -9.386223 -6.369381 4.2146626 0.99249685 -1.9828228 0.02770169 12.956987 -7.1507573 -5.926345 -0.5556233 2.328885 17.185995 -4.201833 -5.138717 -6.193958 6.8459444 1.2384632 -2.5203304 -5.47566 11.692102 -4.5142 0.23815492 -9.025763 -4.522516 -2.584562 15.330495 9.311558 4.2204022 0.9957095 -2.6719124 8.405373 5.256193 -21.04602 -4.1425424 -2.9236424 -3.745769 -11.258378 -4.3260493 -4.0849595 4.305526 -3.563318 9.870913 3.3996644 8.213461 -7.313909 -1.6778104 7.4765306 13.642144 -0.78958285 22.34375 3.8653352 -4.6998763 -13.019944 -1.7721242 2.0300703 -0.42363447 -5.9961276 -7.211564 0.45729327 10.649877 -11.868564 0.22142349 -6.893595 9.174875 -6.087982 15.734482 -5.756583 15.227358 -5.795518 1.8677727 -18.014158 -1.5972521 8.016608 8.13862 8.6025715	Itaconyl-CoA is the S-itaconyl derivative of coenzyme A. It has a role as a mouse metabolite. It is a 3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of an itaconyl-CoA(5-).
5460146	1.6464977 11.285014 -3.1492667 -21.313778 -9.387032 -15.479 -7.483116 11.501175 -3.8692205 20.82167 15.758754 -15.033138 12.170325 11.747739 11.23177 -17.944553 13.815572 -0.3138065 -39.920856 -9.702604 -0.6041709 -18.535633 -14.890271 -24.947638 -14.22877 -1.5492254 7.8469296 41.822212 -11.922453 -18.036394 -3.3688803 -0.69063723 7.9311113 9.182565 31.39823 11.254002 -2.6505256 16.265043 1.6486242 -0.4440415 8.619393 -7.5529633 -1.5801368 -17.892992 -22.478853 9.495431 -0.08113565 7.4576416 -3.596883 20.163301 20.945658 -10.299499 24.500965 21.722343 19.694098 -8.3875 -9.344863 -3.6884801 -4.8992167 -17.928104 13.951063 -19.173958 3.3899755 29.81873 -12.641594 9.084066 7.9819336 -7.3468904 20.00455 -4.1569786 12.832228 12.769308 -31.51463 8.415974 -7.3826013 0.616274 -22.365486 11.847001 9.333631 -11.145079 -18.323195 -2.5393066 -9.100799 11.417957 5.832853 0.06906551 8.605411 -4.51888 19.701204 -8.174764 -3.3769565 8.612179 23.987015 3.8217545 -1.0675355 -3.1945531 18.690754 1.573513 10.441208 -4.910526 12.256961 -0.61244047 -23.678171 -11.076344 -8.538856 13.267466 -1.554797 -3.2232528 15.810781 13.559312 -12.613855 8.825272 -25.349333 -5.173421 -1.5441531 -13.850037 -13.822644 10.171465 18.479122 32.498512 27.011702 5.04216 14.775377 9.315726 6.3561134 -45.29115 27.933422 25.825245 -9.928644 25.54016 14.982848 -3.9630814 -26.933102 20.725182 32.013527 -4.5580773 1.0122926 7.3953643 50.65289 27.96595 -20.889557 0.9551032 -1.4633322 18.775927 24.255299 -59.129612 -10.426371 15.980963 -40.51733 6.7460694 -8.808298 0.23216277 -41.836884 17.479727 9.188925 -1.6499646 22.755651 34.74713 47.68661 -18.010809 -42.77142 10.573198 -10.992647 -22.918518 10.241877 -3.568477 16.524601 28.105614 -21.24538 6.695648 14.213195 30.02273 0.099565476 8.2525215 -16.06899 -7.908618 34.747623 25.764149 -14.816565 -14.741437 -3.882539 1.691952 -22.63422 -2.269782 23.204504 6.3242326 -9.163432 -2.379062 1.8962383 5.07603 4.336252 34.8036 11.722589 -7.768512 3.081457 8.274073 18.149178 2.4335363 5.472176 12.369456 -3.074125 0.9707259 15.2529125 18.296724 -0.1125474 -6.4057937 5.3445086 -9.624603 7.6791377 6.0529647 -14.653686 9.13204 -2.3301206 -24.510939 8.509523 -3.4185648 6.174138 -1.7477092 23.946579 -8.228704 -2.615076 21.87842 -17.865816 15.424415 -33.15579 10.837097 -14.030429 7.461113 1.2461268 8.32339 3.7700443 7.202953 -10.623625 -14.082307 7.353292 4.1614413 15.999525 -14.220117 -16.874544 -22.66718 -5.9956417 8.892639 -0.27435896 -10.400709 -1.1106765 10.515912 -0.56987345 -3.417411 -9.630147 21.306267 9.562292 -1.1127844 -0.91236866 5.373227 8.208257 -3.4408348 13.422501 -22.453285 -11.347569 -5.623356 -8.021875 -28.839737 -9.833921 0.43750727 3.5430324 15.555112 14.321413 9.639169 15.047107 -7.531323 -12.358091 -5.2386756 11.594339 6.7378316 7.486216 26.237415 -2.593107 -1.7364299 13.871443 2.357967 -24.437647 22.44991 -16.268827 -5.923871 20.071533 -7.4347963 -5.5887876 -7.485705 31.252623 20.597698 21.940685 6.246604 20.438274 6.188578 0.95630956 -20.269869 4.4922056 10.431013 10.395261 7.3795075	D-mannosyl undecaprenyl phosphate is a polyprenyl glycosyl phosphate and a mannose phosphate. It is a conjugate acid of a D-mannosyl undecaprenyl phosphate(1-).
2369	1.5932585 5.794767 0.18698482 -6.1454463 1.4551558 -3.5605233 -4.6164694 3.3578415 -4.200597 1.6237348 5.725768 -6.599842 -0.20002934 4.003836 0.8453223 -1.9526505 0.052922875 0.7386172 -8.954903 3.7687051 -7.55039 -2.8709183 -3.2127633 -8.11506 -3.9473958 1.8284913 1.2814419 10.189551 -4.361507 -3.7846508 1.718594 -0.86541826 -1.2463324 4.6007504 3.8909738 3.9444604 0.5209071 5.504196 -3.1219704 0.52109265 -4.225596 0.3918398 0.30784932 -3.748841 -3.6615553 -3.0185962 5.1777425 -1.6873013 -0.32620886 6.6301246 6.0890226 1.9142921 2.5452511 1.3532428 0.8024695 -1.3477881 1.7485855 -0.50772256 -2.9317727 -2.394298 -0.39668664 -4.5493417 1.5996673 6.429162 1.3310243 0.3459278 2.2785275 -2.016612 2.4142253 1.5053931 -0.8190084 3.5387912 -3.6135375 2.8134975 -2.1207676 -0.32669827 -3.8914733 6.864215 4.0175776 6.427481 -2.3986154 -1.5263301 0.7526284 1.4292436 1.1385381 -4.106356 3.150029 0.92743665 12.293661 -3.180048 -2.0487072 -3.207529 -0.10393786 0.391756 0.48642528 2.934003 0.038751833 -0.41741323 -1.8468405 3.1470752 1.7624171 -1.9105482 -5.505393 -2.7640367 1.4334172 1.1372874 -1.3255336 -3.513091 -1.0981789 6.670793 -4.4084754 -4.1913757 -6.2071548 0.059605718 5.274868 -3.108013 1.0954087 1.9756271 1.1002913 5.7222376 3.1992466 0.6043841 -6.2023997 -0.34323382 5.5313635 -10.102209 8.5319805 7.7165904 -1.5238168 3.343544 8.326274 -1.9980416 -6.6653566 4.9133954 5.7121444 0.8177847 -1.6945605 0.6057373 6.783755 2.3632102 -4.86049 -1.2413738 -0.8511934 3.157366 7.746821 -10.23377 -1.6263518 6.2691264 -6.780512 2.93048 4.7219214 -1.1375911 -7.412621 2.5129273 -1.74256 0.7838726 4.505305 5.4358068 5.986152 -5.0441537 -5.0810857 -0.9072166 -5.141445 -5.39705 4.6636825 -2.4576905 8.609469 3.8614721 -2.5344892 0.102356255 0.2854732 2.7692554 3.8547182 -2.7150052 -0.9087904 -3.3286963 6.202163 3.0800676 -7.8048844 -5.173853 3.9788167 1.4185771 -4.8762636 0.3319023 4.913881 2.2657402 -0.71117556 1.967055 0.67721736 3.3923984 4.4870644 3.6127343 -0.300104 -2.5781302 -1.223698 -0.61987334 0.033292323 2.2043922 1.5629927 0.7610494 -1.78187 -3.9985456 1.8926688 3.8879986 1.5866616 -0.14265461 -1.83168 -0.706414 1.5212983 2.76756 -1.5186756 0.50988686 0.8968093 -1.58925 0.41900563 3.2791934 -2.8616693 1.211123 1.6490059 -1.4460454 3.146671 -3.7396731 -5.1600995 0.074282505 -9.211151 -0.21479169 1.554953 0.120054245 -1.9892542 1.5401765 -0.013075769 5.2581778 -0.29683876 -4.333739 1.1843724 0.5105739 4.286943 1.1335363 -0.38947016 -0.85112107 1.000494 -1.069712 1.518447 -2.3804016 2.9361668 -0.47760376 0.87053406 -0.4612212 -2.729996 3.420563 2.7898793 4.145496 4.59271 0.61509633 -4.753273 -0.11994173 4.080774 -6.0451765 -0.673719 -2.159272 0.19468546 -1.8385662 -2.6819687 0.11361528 -0.66936517 0.26133615 0.28551424 -0.5197297 3.636141 0.8451508 0.252745 -2.4826837 -1.0530803 1.3134767 11.198008 0.38547635 0.24060872 -1.5618521 1.6914355 -0.53755355 -5.1316347 -6.3810267 -4.385343 3.3215957 7.0855527 -2.091176 0.36741525 -0.87523437 6.8137817 0.08418656 2.512963 0.81256354 8.966129 -4.6294703 2.1525667 -7.7182627 -1.2416445 0.5707685 0.43511394 5.5421443	Betaxolol is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydoxy is substituted by a 4-[2-(cyclopropylmethoxy)ethyl]phenyl group and one of the hydrogens attached to the amino group is substituted by isopropyl. It is a selective beta1-receptor blocker and is used in the treatment of glaucoma as well as hypertension, arrhythmias, and coronary heart disease. It is also used to reduce non-fatal cardiac events in patients with heart failure. It has a role as a beta-adrenergic antagonist, an antihypertensive agent and a sympatholytic agent.
122391268	-2.193056 10.374098 4.3832064 -0.53609973 1.9568136 -25.781109 1.5888573 0.27702266 14.633298 4.6454816 -2.3251247 -6.8337417 -13.213029 8.519216 5.06624 -3.0641034 6.308109 -9.257483 -30.260801 14.196259 -7.634476 -17.417862 -13.367994 -7.721135 -11.519962 3.8716447 1.5603254 7.3761244 1.1956313 -6.3136277 2.0458586 -1.1229368 4.5479755 11.77672 21.79961 0.3763104 -6.420072 13.262017 2.5771499 0.92990696 -14.53906 3.691982 -3.0812058 1.4709599 -4.713271 0.45472535 -1.6921927 8.460539 -1.5976605 25.93369 7.707946 -3.4347355 11.29569 0.9416712 17.611485 1.0765793 -4.154988 10.213149 -4.2361135 -3.620229 3.5329487 -9.170697 1.8581369 7.566729 -7.6156135 -0.16087316 4.6780457 5.4747996 -1.4834424 -8.429352 1.3609964 6.9411883 -11.502853 5.551488 -0.22326615 -8.626189 -20.373165 15.421283 -1.2866905 4.8071847 -11.03778 -9.807462 -5.840469 4.5388002 6.812265 -2.8169498 10.163763 4.6559815 10.344952 -4.857121 -1.5634221 -0.99251986 -2.0832307 3.4720995 -2.5021503 -7.5099783 9.220284 3.181244 0.7078515 -3.4456327 11.478227 -0.5798489 -16.01353 -0.5636166 11.284343 5.735586 -0.38035384 1.1835546 1.9796578 5.67085 -9.166153 7.32394 4.84066 -2.9510705 18.117836 -12.325489 -5.0145025 6.410888 12.881222 10.417764 12.479508 4.4194407 -16.00376 -4.9040513 6.346168 -25.058573 20.130049 10.16156 -15.992792 9.91848 1.0142119 2.879969 -13.029107 19.48407 27.370945 6.652866 6.935339 -3.0601525 19.517292 16.515032 -10.974995 0.26272374 5.223467 5.2871547 27.764938 -10.402124 -11.309021 20.974342 -16.656275 4.204639 12.989729 5.103411 -9.654795 3.5780675 -1.6732261 9.818326 24.162819 12.288833 23.851128 -5.7896433 -23.002743 1.24568 -10.269926 -1.072959 7.669237 -3.9708667 36.75657 9.358673 -12.3165245 -0.19981508 10.3067465 13.491476 10.162813 -4.272633 -3.3874998 0.8231189 16.449707 14.534772 -5.706047 -3.2950213 -12.505816 2.4042873 -13.770576 -1.2737141 3.3588233 -3.5528874 4.6508374 -10.776483 4.0361667 -1.2721338 10.088612 7.7790337 3.0289495 8.221459 -0.4442588 9.398878 2.3456614 2.4397874 2.862366 1.8219233 -0.24904452 -1.7558575 7.653071 17.402119 6.564652 -1.5865027 -3.9557567 1.7412986 -0.9197417 10.813771 1.7181981 -3.0772274 -9.947892 -6.338815 -5.125335 10.292804 -3.5367033 -0.41600567 5.960789 -7.776244 -3.4379113 -2.817166 -0.74645704 11.84006 -6.5348887 -13.143055 -12.7009735 3.194256 5.849725 4.7918377 0.6011351 4.435316 2.919059 2.2794292 -3.1244423 2.7927074 15.654629 -0.38639185 -16.313072 -7.0759954 -4.5809216 -2.8487175 -1.3078276 -0.89313436 10.987149 1.9305947 2.1400392 -8.4534445 -2.7908206 -2.659335 5.249194 3.6736097 -8.227365 7.365601 9.023825 10.65748 0.90688974 -20.565578 -7.6458306 4.4870405 -8.870507 -7.9317913 3.4498816 -1.0590829 3.8699546 -6.0475426 10.058759 5.338841 11.301576 -2.1529298 -0.4606266 2.3498914 2.2776563 0.93414515 19.701794 18.542362 -1.9282978 -9.589234 7.4487867 7.555947 1.6438394 -6.0058155 2.3135576 -1.6030811 13.111512 -11.501387 -6.9530354 -5.1341653 14.83538 4.1628237 6.028028 -7.3282022 21.510695 -2.01147 5.826157 -18.168932 -2.4791489 -5.6039677 10.33993 5.2260613	Beta-D-Glcp-(1->3)-beta-D-GlcpA-(1->4)-beta-D-GlcpOCH2CH2NH2 is a beta-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4). It is a beta-D-glucoside and a trisaccharide derivative.
9855343	-5.869795 20.282825 -11.39367 -19.700174 -15.587572 -28.919178 -8.99668 -0.023584627 -14.965595 3.0992198 11.896819 -35.737823 1.2621485 6.1146603 -9.540441 -10.851775 0.36210993 -1.6916159 -30.897913 13.946199 -34.673473 -19.166693 -12.287813 -26.507277 -22.196268 6.3231387 12.175392 28.271362 -14.481622 -21.69755 6.332826 -17.548822 -4.2869987 30.848743 27.707003 16.795385 -9.013059 3.1021552 -10.812301 21.887539 0.33948907 -2.4189694 -9.453751 -9.680028 -31.687674 -16.174627 7.8548346 11.344024 1.6547167 25.386076 25.84746 5.4038715 5.9280853 18.53588 9.977433 -2.7224069 16.6949 3.7082748 -6.766385 -10.224221 -4.847693 -17.211624 18.569572 28.31772 -16.621572 10.435949 27.119612 23.413303 1.763442 -2.0394042 -6.682107 27.725916 -36.87737 -14.276509 -4.9997783 -10.192224 -28.568596 21.469545 16.401419 35.241676 -17.92614 -10.665276 -5.69674 36.069996 14.56749 -16.250492 9.105221 4.426827 44.924026 -13.064713 -6.392694 -7.5055156 -5.371507 14.833436 -14.199469 25.788742 1.6826863 10.6715355 -15.480805 5.5967755 4.605435 -10.169872 -25.005186 -9.137889 16.914652 -8.673064 -13.168042 -5.986259 -10.27491 32.84928 -22.28894 -28.269869 -33.732094 0.512957 17.853416 -9.925635 8.127469 19.05788 15.737961 28.57934 12.652878 -2.4277108 -23.730158 -1.4340352 27.76874 -40.212273 53.211845 32.192337 1.5209368 19.28065 44.248516 -8.083234 -35.333138 26.397732 34.213295 -5.370143 0.8855696 3.059834 40.228844 11.148399 -12.535774 -15.505888 -4.37816 24.670263 32.47312 -33.043156 -8.709211 20.174894 -24.16822 -7.622495 0.5090593 -7.795451 -46.16912 16.94043 2.2024884 -18.475073 24.835642 13.173887 25.49925 -26.322254 -24.853758 5.15205 -28.929785 -23.857769 7.303901 -18.450699 43.95465 23.664892 -19.352581 -10.081541 -15.102187 29.805021 11.984211 4.0579786 -10.856582 -23.44231 29.449894 43.961 -35.11235 -31.900839 14.348948 1.7940699 -15.866318 4.2021875 24.661556 -2.9304793 -10.7950115 19.937935 18.10364 19.890118 26.849129 26.196877 10.521475 -20.641304 -3.3619456 -2.704155 17.180338 11.003792 6.4811783 1.2447386 -3.9213967 -16.246769 13.341985 28.726475 -3.5717201 0.8200381 18.829826 -1.8348083 12.268151 11.769196 15.719076 -2.8386467 6.3902073 -0.6316135 11.942491 20.45182 -12.09263 -1.9275613 0.2902335 1.1654694 8.8583355 -16.670765 -17.641798 0.7180004 -41.325092 -4.43578 -3.9475307 0.68778396 -22.81042 13.887942 3.336494 14.332375 -12.728682 -13.213832 19.259117 3.6021345 15.017425 -1.2383358 1.4234728 -2.662789 1.09116 -2.1061974 0.43895096 -3.3458638 3.820946 -11.755076 -1.3391058 -5.1591897 -17.538483 2.9902148 34.423817 13.519493 -3.7693977 13.301371 -13.767099 6.0134754 23.212852 -9.519851 3.2966268 -2.032154 -0.99111265 -16.178614 -25.30495 6.7038803 -4.0018535 8.767523 7.3313756 12.835466 24.891464 -1.7520173 0.4335972 -17.292799 -2.702589 14.076768 28.417776 -14.274625 6.0895176 9.715613 -6.8103447 -15.337099 -35.981083 0.75453174 -10.825696 25.329205 31.140654 -5.4061327 -8.458624 5.720639 23.845747 -4.8827577 26.618044 -6.383102 33.36101 -24.190882 -10.05568 -35.959564 0.9340321 -4.4253407 -0.56632143 12.594124	Elisidepsin is a synthetic cyclodepsipeptide derived from a marine metabolite that exhibits antineoplastic properties. It has a role as an antineoplastic agent.
99716	-1.0011349 3.3978906 -1.4118717 -5.161411 -1.1019021 -7.1694098 0.87160873 3.5695827 -2.38751 0.5526347 1.2682178 -6.3804803 -0.20495552 -2.3048222 -1.9202011 -3.3490431 0.224354 -0.84932375 -6.826636 4.1672463 -4.6058707 -5.4461274 -1.7155377 -5.69074 -1.9154009 1.5619899 2.7202039 2.3409328 -3.3319888 -6.132825 -1.0033202 -2.4693208 1.9080416 5.941984 1.9998549 4.623968 -1.275776 4.9948816 1.0858086 7.640761 -3.2054858 1.5301653 -1.01644 -0.6075332 -7.948771 0.98804325 -0.5466664 2.3130572 -2.6256535 4.5755157 3.7507863 2.3983128 0.5016883 4.2887096 3.52412 0.26417533 1.9618075 0.77966857 0.49745 -2.3870769 0.2875548 -4.5417013 5.305189 4.8021793 -5.372973 3.4051137 3.9301486 2.200299 0.9119347 1.0813498 2.5000472 4.478795 -5.086241 0.39205047 -3.0131762 -1.5162499 -3.4131217 0.16886921 0.65318 4.43578 -5.7837873 -4.8520126 -1.7611675 4.3821735 3.9392376 -3.7940762 -1.4865532 4.4055943 3.3519301 0.13009799 -1.1180725 0.9991069 -0.3418802 4.381512 -0.46231323 1.266664 0.85804427 -2.1507308 -3.085428 0.3616144 2.225583 0.94442946 -3.7722971 -4.381497 -1.6329017 -1.6956139 -3.228898 0.5610936 -1.02974 3.3253548 -3.3944273 -2.1170619 -4.826116 0.30719426 -0.14435035 -1.7059859 2.4813848 4.290208 1.4990823 4.6168857 1.4801296 0.10838196 -4.492469 -1.8756758 1.5135946 -3.5417283 6.613158 7.1762133 -2.285434 0.5758829 6.3796377 1.03047 -4.2919 3.7132435 5.235926 -1.088963 -1.7984457 0.052136257 11.436527 -0.40711606 -1.2554768 -1.0018249 0.92763495 4.9677477 7.7951183 -8.542975 -3.0258355 4.230847 -3.681185 1.3566097 2.0673885 -1.3887774 -5.224329 1.8156065 -0.14085661 1.6941239 7.149716 4.118133 6.005925 -1.7326303 -8.269209 0.6774988 -1.9143131 -4.0967064 0.77193165 -6.0298357 9.64931 3.1707585 -3.545595 0.833009 -0.5473294 3.5243125 3.1819422 1.1365743 -0.5932026 -1.0740879 10.40536 6.3134956 -6.2616777 -7.7572436 4.4668026 -3.4163256 -5.7764645 2.4932551 5.293381 3.5489786 -3.503876 0.09460208 3.389113 3.965381 6.9284077 5.7067676 2.6554866 -3.4903977 -2.4535954 1.7160373 3.7100847 2.8412926 1.876755 -2.4876633 -6.2013316 -1.5948939 1.3698896 4.2192655 -1.0368558 -2.0269353 4.0525823 1.7916418 4.2406187 3.642593 1.7163402 1.6580031 0.56092507 -1.92896 4.361701 0.44228944 -6.0982385 -1.7161503 5.229763 0.14209649 -1.2442621 4.325803 -4.612544 4.6979666 -8.065666 0.7677575 -3.0700483 4.0214176 -5.2031336 3.5428529 0.8047918 2.4254637 -5.6818433 -2.7710752 1.2768688 1.9102031 4.357581 -0.086260796 -2.5442781 -0.74653965 1.948148 0.54765147 -1.2842134 0.03684017 1.8785647 -4.625685 -0.7276435 -0.9555489 -4.1804376 0.43927845 6.744391 2.188998 -2.6125164 2.7304246 -2.2813456 0.21155271 6.8047395 -3.3917725 0.9821049 -0.9307958 0.9422066 -6.062599 -0.37809944 -0.5658367 0.7009381 1.1303331 3.9084759 0.678367 4.1373677 -3.7941928 -2.632411 1.2597691 4.1911597 4.464086 4.640732 0.39391634 -2.4819026 -0.96829677 -2.8077536 -1.8741229 -5.3923316 0.71454453 2.096027 0.48687357 4.5407214 -1.4470142 1.0725873 0.6649154 3.5968163 -1.339887 8.654547 -2.8885906 4.444208 -3.1551144 -1.7558045 -5.9882774 1.1416289 -0.30194363 5.6246367 3.4205961	Glu-Asp is a dipeptide composed of L-glutamic acid and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-aspartic acid.
53262744	3.160986 7.956941 -4.08872 -4.638885 -5.128754 -8.854472 -9.001168 0.8543597 0.6811099 8.368508 8.835256 -6.4541464 0.7913634 15.206003 5.467004 -2.320784 11.050353 -2.3593154 -15.0656 8.345325 -3.9111702 -12.065327 -5.751534 -3.2579052 -5.512192 0.2020351 1.6469738 14.463132 -0.43005186 -9.722461 0.4580227 -2.578382 -1.0376064 5.563886 10.881137 2.537273 2.3291368 6.6539984 -4.159466 0.18925452 -5.942644 5.8266516 10.202738 -7.2108793 -1.0725278 -4.820613 3.3269463 -3.4405787 -2.0684278 6.707151 11.565966 -4.997466 4.8084903 0.33768937 2.6056104 3.9480886 -5.2534647 1.9796487 -3.7365608 1.3928622 4.407468 -2.6566408 -4.5158496 9.377145 -4.483663 2.1696515 1.5502619 7.0272136 0.43618953 -4.402397 -0.7604761 4.028972 -9.44406 -1.7271738 0.47190788 -5.4247737 -7.95594 11.49634 8.189523 12.144544 -1.7984133 -2.0754404 2.2311513 7.238196 -0.45933393 -5.518091 2.9894967 -7.052064 13.314559 -5.5757113 0.549902 -2.8951998 -0.3594316 2.5154824 -3.0428085 3.3775017 1.6918503 3.6983213 -9.364186 -2.610473 2.8176382 -11.329387 -9.720171 -0.21209607 7.2013845 3.7635386 -1.8010466 -10.671368 -2.124347 3.1740139 -5.141678 0.5642662 -2.6474893 -4.7943497 10.419315 -6.1580486 3.3385313 3.0261395 4.5857134 8.967244 4.493291 -0.81353265 -3.6418457 -3.1470945 10.541615 -15.647472 11.309694 4.803478 -3.382274 6.9560027 7.0843706 1.9930661 -13.497948 3.8524864 13.408107 6.000978 2.6483378 -2.2671325 8.479777 12.811716 -4.114139 0.74360794 -2.7793384 2.3278036 9.837981 -10.290395 -6.053037 5.301094 -7.65645 -0.5210679 2.5814433 -5.293318 -15.105213 4.3217406 3.002779 -2.6135583 5.77907 3.0909326 5.6857038 -8.990922 -5.823246 3.1375144 -4.5127087 -2.7122726 -0.3770846 -0.7219407 12.858998 6.372933 -9.475762 -4.9441495 1.4081033 7.076647 5.272887 3.0244617 -1.5137942 -5.0617294 3.5407555 6.1572156 -3.6770463 1.8737923 2.430637 3.50373 -10.611405 -3.5862882 2.5148418 -3.7136126 -12.210743 4.5319037 -0.6500446 1.1325256 9.453224 3.1697695 1.9588826 -2.7221808 1.6841787 -0.75802296 8.7395935 -1.8922702 2.1973994 4.0516496 2.27947 -6.4080377 3.21513 8.226503 2.650666 1.8029547 4.7416553 -4.3902707 7.821536 5.5956044 0.8396856 5.289624 -0.19001426 -4.0507755 2.6672306 1.9546609 -1.5713383 0.0096473545 0.35276622 -3.6689918 2.7053084 -6.61473 -7.612234 0.85218614 -5.9834266 -4.710717 0.00019843876 0.2499972 1.8268981 0.8458072 4.7938027 9.096451 6.0788546 -4.858817 -1.1683445 -0.35018736 0.45063043 -1.9464836 -4.3642983 -8.302952 -5.331408 -2.8152525 -5.3292575 1.9696997 -3.556583 -3.0148785 -0.17543039 2.9326513 -5.5829444 -4.6661754 2.0744472 6.4652457 -1.3387711 2.1421454 0.0032698512 4.1918926 6.004466 -4.060293 2.14591 -2.1627848 -6.916744 -1.0326588 -9.235611 -1.9161655 -8.691821 -2.221961 2.100262 0.41943148 1.4350536 0.43876535 1.4681298 -4.55963 -1.8903364 9.514454 5.935258 -3.7768474 1.513336 7.6471467 0.8802586 -3.1485674 -12.603629 -4.4721627 -2.4389439 7.0424733 2.0092676 -6.4006634 -4.031419 -0.3983773 7.0279827 5.263002 -0.50902367 -1.1921637 12.82723 0.2961163 -2.2766767 -12.26364 4.5587153 -1.7566481 -0.14552289 8.302759	(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-cinnamoyloxylathyra-5,12-dien-3-ol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid and a cinnamate ester.
24778826	8.363043 11.900019 5.095302 -13.501874 6.4873114 -11.600098 -6.7443476 11.484981 -10.73361 8.8331375 16.909058 -15.1537895 5.4738564 -0.61604404 -1.3363312 -10.835323 -0.7232803 12.119995 -24.043306 0.9358692 -9.56087 -9.51804 -0.7247066 -22.366785 -9.9129505 13.965762 0.761113 20.894917 -12.644414 -14.526101 0.5295998 -10.501448 -4.6344686 10.801928 18.378624 13.19737 -7.714831 28.783773 -2.2619925 12.493983 -5.265074 -15.631846 -3.8640976 -7.2367125 -21.531889 2.968939 -0.91662264 4.28334 -1.865816 7.6573486 17.735159 5.9007144 13.436 8.626522 11.4318905 -15.889553 1.2724373 -3.1301117 -1.491631 -8.9651785 -1.8390628 -20.838501 2.8760338 24.456686 10.235598 3.4937522 1.2111192 -4.332253 11.469444 -7.63147 1.0708795 -1.458605 -12.243903 12.060079 -3.2840037 3.5372798 -9.045899 13.152117 4.2974234 7.2200947 -12.191853 -2.013345 -0.09366378 14.222488 2.8314445 -0.5440252 7.9803834 7.3179393 25.771275 -11.683378 3.2407947 11.705341 14.591493 -3.7472947 -3.0687904 -0.03492382 7.8072257 -1.2559506 12.051186 13.9882555 12.028086 9.048332 -9.039264 -1.4001931 -21.385561 9.429896 3.4209828 -2.9207156 9.402135 21.0513 -11.734631 7.3037286 -20.41038 -4.242582 5.483662 5.45411 -6.2975087 8.221035 12.498425 17.593151 26.513367 3.8247652 -11.912267 0.17489047 10.149177 -38.469593 20.201303 25.923859 2.4050722 17.916939 22.677673 -14.593525 -10.145642 9.987049 16.200874 -3.2175224 10.0182 5.721954 28.929878 3.3368597 -12.923166 2.910674 0.78028405 8.917824 25.019785 -31.626244 -7.1783977 24.697817 -18.466133 1.4383487 6.8779435 0.5044268 -18.945822 4.7580905 -9.452933 8.260593 9.467511 23.3699 32.984756 -3.0250847 -21.361225 9.281199 -12.72255 -15.187325 18.511541 -0.4188508 11.663725 22.204811 -11.222909 15.758651 12.490927 21.946817 -2.0380042 4.5459037 -5.31357 -0.8338609 32.743176 9.656575 -21.122778 -23.80184 3.600846 4.4988184 -11.592789 -2.972134 14.331679 9.143738 -7.685372 2.9238555 8.130578 15.846444 7.8828955 29.632788 -2.9933293 -3.5233464 0.48396897 2.448278 4.7949924 13.300729 8.945596 4.6694865 -14.199635 -2.031285 6.668792 6.075892 6.7129 -11.201925 2.1848712 -1.5549523 3.5509498 3.4955976 -10.253487 -1.6583229 9.430833 -17.593742 -1.0276787 -1.3562179 -9.898764 -2.058117 21.666334 -6.1474967 -7.2679396 14.154466 -12.43446 8.19659 -35.50329 2.3350377 -12.276112 -0.28163457 -9.492379 12.696359 5.5540876 7.7283006 -9.398583 -12.315658 4.7482386 1.1851051 23.86059 -2.6477404 -11.6257715 -2.1767392 -2.6258636 -3.6697204 7.285702 -8.134856 6.7867017 7.264095 2.787752 -2.5828063 -5.9927435 16.184294 10.532067 1.6136719 0.278696 1.57826 3.6156726 -5.355008 12.653585 -14.587104 -13.880867 -10.330243 6.9072614 -12.391085 -1.7222773 -11.235754 15.764705 0.23731472 3.3703954 -12.027573 15.536456 -6.956879 -11.389217 -5.921865 6.87664 4.1552677 4.867763 24.960278 -6.9002247 -10.05665 14.581383 -8.855458 -8.317326 -1.8566912 -10.191924 -2.8851285 17.241764 8.845311 6.4382763 -5.7134304 12.088296 10.009563 18.629559 7.212933 12.26926 -3.0128922 10.981923 -13.712586 4.7943354 4.497206 8.845731 11.753814	1-octadecanoyl-2-[(10Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (10Z,12Z)-octadecadienoyl respectively It has a role as a mouse metabolite. It derives from a dihomolinoleic acid and an octadecanoic acid.
35969	1.6408988 4.050892 -5.632611 0.037589807 -1.703766 -3.2406907 0.93655276 0.0041868836 -4.9242797 4.235445 -0.69070935 -1.7284659 0.2871518 1.3355167 0.46518698 -0.95214367 1.241847 0.31260082 -3.502065 4.949545 -1.1114607 -4.038179 -1.4022245 -2.307555 -2.4859643 2.1698203 -0.3139423 0.19937542 1.8818569 -6.238719 0.86653113 2.4205568 -1.2913809 7.49302 5.107806 0.7876327 -4.189371 2.836343 -1.3920075 1.1712523 -3.0182166 2.6373458 3.1028924 1.7611371 -2.642156 2.8669758 1.5112613 -2.2651703 -0.4505319 -0.6593263 1.472239 -0.98782885 2.7410672 0.6132473 0.81550276 3.2894392 2.0346825 0.68148685 -1.2132529 -2.5109375 0.44603342 -2.2185657 2.0730975 7.704752 -6.168032 1.4223589 1.1046218 1.026556 -1.7244277 -3.1054368 0.528348 5.2904654 -6.781791 -3.6139605 -0.7383868 -4.8561654 -5.2599235 0.9179956 4.363307 2.2713416 -1.3001918 -3.3806884 -0.97203803 5.0885963 4.04096 -0.19140609 2.061632 1.7084755 4.4294496 -1.850234 -1.7579406 -0.07805796 -3.2837946 3.2846947 -4.2743134 3.2684453 -0.6186657 -3.3976722 0.7639935 -1.4653935 4.0417905 -8.307316 -3.1411932 -2.3233922 2.815487 0.4190183 -3.8515172 -1.7623646 -3.2761445 4.456437 -2.977425 -0.9337846 -5.3077126 -3.7314281 1.8141372 -1.8408325 3.1605644 4.416629 -2.4392126 4.1087437 2.556262 -1.9757444 -1.2153723 0.765924 3.8899155 -6.9947486 8.066405 4.0241747 -1.242329 4.64118 3.9850705 0.17488039 -9.11286 4.9113383 6.6474714 -0.8247712 2.5006332 -1.7140102 4.2356577 1.1046476 -3.6899407 1.264512 -0.2829809 1.2731684 4.8878474 -1.9378228 -2.3833785 5.1058664 -3.911076 2.204106 0.31437445 -2.239246 -1.3603932 1.6131287 -0.4182055 -4.501977 5.2174406 0.28487736 4.047642 -5.737555 -3.403615 -0.1881816 -7.6254854 0.79681045 -2.457636 -3.632506 8.783294 5.6997766 -0.7157734 -0.06745453 -0.13617133 2.9859614 4.5668864 2.7563837 1.2990335 -2.0846453 4.9684134 6.3594146 -4.888897 -0.57022905 1.9484017 -0.6429434 -4.8550334 0.18232292 2.4670467 -1.1896002 -1.977004 1.6593621 -0.49381518 -1.6638961 8.1237755 2.5743434 4.8071837 -0.9025102 -0.33211616 -0.70033526 3.919507 2.3124032 -0.500219 0.52053326 1.7056571 -2.3298914 1.8373921 1.2299767 1.507128 -0.20839666 2.7220905 0.042446196 -0.7258143 2.3453732 3.4927337 1.7525967 3.755299 0.5001929 6.8886724 3.5871105 -1.7641561 -1.4651216 -0.37950683 -0.3043575 1.6045988 -0.28119308 -1.17243 0.038464442 -3.61718 -2.5255065 -1.4347992 1.6388315 -3.7088537 0.40394506 2.1532104 0.7754063 -1.6529509 -0.7555934 1.0566454 3.4658098 -2.4518027 -0.8886851 -2.9624374 -1.8327138 1.4350085 -1.2963798 -1.3309712 0.5780541 -3.2531018 -2.0715108 0.16559283 0.9715306 -2.2455206 0.23475598 4.9849844 1.6200118 -2.5877397 4.3087397 -0.308467 2.1050029 5.1182837 -1.3530645 1.362546 -3.5156877 -1.3900148 -2.4371364 -3.133689 -1.0131357 -1.4704248 -1.2779622 3.164719 1.0873266 4.5663023 2.3363302 -4.2733407 2.2071285 1.633799 3.244524 2.2876258 -4.059923 -2.7353895 0.020495087 -2.9372945 -3.5749087 -3.7071645 -0.7850584 1.4918282 1.2624307 -1.0009713 -2.4817033 2.9531832 1.01952 0.5445787 1.1172912 4.1468577 -6.11305 3.0384264 -0.16374971 -1.7093421 -7.2785225 1.1904515 2.0454967 5.943595 0.36745173	Thiocyclam oxalate is an oxalate salt resulting from the formal reaction of equimolar amounts of thiocyclam and oxalic acid. A nicotinic acetylcholine receptor agonist, it was used as a broad-spectrum insecticide. It is not approved for use within the European Union. It has a role as an agrochemical, a nicotinic acetylcholine receptor agonist and an insecticide. It contains a thiocyclam(1+) and an oxalate(1-).
6477676	-1.8664634 3.0983434 -2.959596 -6.8360014 -2.2838414 -7.701091 -4.884097 3.9724348 -3.534635 4.356148 8.069323 -7.1807175 4.580667 8.039403 7.2102666 -2.8885605 6.112421 0.17296259 -13.07894 -0.11692065 -1.8320651 -5.972263 -0.049586006 -9.830598 1.1480337 -3.1910284 2.1110897 13.178659 -3.9743435 -4.4570713 -2.6482174 -2.1170056 4.0008197 2.6079328 2.676741 6.135583 2.7975757 3.2863908 1.1169745 -0.5582039 0.5285497 -0.23830694 0.054870427 -8.925915 -3.2636018 -0.17459133 6.515943 -2.726455 0.5278328 7.7525463 8.228372 -1.1490829 5.987869 7.180718 0.32282102 -0.07476593 -7.532278 -5.799695 -3.850584 -3.316469 1.1184518 -3.967083 0.010876082 5.579252 -3.4943378 2.0871263 1.5431381 -0.7798693 1.6101685 4.667244 4.9517574 1.7294854 -6.9904013 1.4980314 -3.6805155 -3.1562245 -7.972904 6.7065854 7.834458 3.9427452 -0.76505136 -3.8875828 -1.60302 1.5526443 0.23479095 -2.0869226 0.6394325 -4.045859 8.553622 -1.0983846 -1.951301 -3.7290018 4.1153107 1.8957987 1.3591294 1.9931679 3.294158 0.15966217 -5.08606 -1.8978308 1.4488695 -5.9602637 -9.332794 -4.3260174 1.2641912 2.7198112 -1.1488185 -3.5176704 3.7046351 -0.80228615 -2.9280322 -2.1505759 -7.934535 -1.8191384 3.2375517 -6.040909 1.3409266 1.7872074 2.743251 10.824717 5.1996827 0.08610417 0.59373486 -0.48370904 7.066651 -10.679686 6.723653 7.2934904 -2.6325564 4.4220996 6.0947294 0.05626052 -12.219959 3.0267618 10.407516 3.5127873 -3.9658098 -2.6049023 10.771307 9.3646965 -6.7039723 -1.6052661 -2.6610277 6.8337817 10.387325 -15.937596 -1.9339212 0.49562946 -10.861274 2.7443383 4.805626 -3.819254 -18.593723 5.4997582 -0.05586508 0.50655663 7.003593 4.997795 6.075023 -9.357449 -8.2114525 1.8061308 -1.567123 -6.8849096 6.421783 -3.4532032 9.64766 7.9592304 -5.4923053 -3.3763733 0.6589341 4.662156 5.448426 1.4238429 -0.6954944 -2.9384248 8.556825 4.848311 -6.8982778 -1.2018747 6.4379873 -1.899505 -10.358605 -2.9278626 6.817974 -0.6613025 -8.704416 3.3498328 -1.416951 2.6912198 5.5876102 4.440538 2.395036 -2.059891 -5.493408 0.050347567 7.278914 -1.4166559 -0.024563488 0.86452234 0.46081808 -7.9733486 3.7432127 4.7420588 -2.2550697 -1.8624785 2.675876 -4.092345 6.0379057 2.4003181 -4.0626664 7.7451534 1.1541078 -4.2444024 5.973732 -0.5371351 -0.31117904 2.2228172 3.1851115 -3.4941664 2.1410453 -0.74767345 -7.966163 1.2823545 -11.408182 2.7165077 3.774231 -0.6669769 1.1017076 -2.5545425 4.3504333 7.8376355 -0.45011905 -4.097092 -1.0644835 0.95059943 -2.050151 -2.587201 -1.7506868 -5.692797 0.061900057 -1.2916552 -3.399625 -1.7580441 -0.8493821 -0.23659483 2.3653698 0.6595609 -3.854878 6.065025 2.62389 6.1777368 2.4511385 0.635095 -3.3145237 -2.6708565 4.1553974 -6.9433904 0.48056635 -5.4756236 -1.3722988 -8.932055 -6.7933054 2.347928 -6.3607054 3.7021718 1.1567883 4.088645 2.9410455 3.1008015 1.0098387 -3.4865828 3.198555 11.437711 5.988695 -1.1403509 2.5131922 6.5603666 2.7697315 -0.6058973 -12.405286 -0.04307969 -7.4588695 3.3668475 6.3115425 -4.860801 4.007081 -0.28405833 9.027209 2.9224217 5.4356594 2.9238322 6.7950273 -0.26341203 0.7360673 -6.137357 3.6209497 0.37768412 3.466227 3.677635	3-geranyl-2,4,6-trihydroxybenzophenone is a member of the class of benzophenones that is benzophenone substituted by a geranyl group at position 3 and hydroxy groups at positions 2, 4 and 6 respectively. Isolated from Leontonyx and Garcinia vieillardii, it exhibits a significant antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a member of benzophenones and a polyphenol.
86583444	6.913923 11.869874 6.129065 -13.774794 4.7433944 -10.988777 -6.208241 12.658312 -8.485632 8.263534 14.589714 -14.0228195 3.572472 -6.1440086 -3.0582488 -9.398314 -1.7051846 12.802657 -18.793613 -0.76042664 -11.577739 -6.6260815 -1.1242719 -23.97064 -7.1808887 13.9568615 0.21035936 18.140453 -12.921156 -11.530484 1.2323343 -10.87863 -3.8616695 11.109967 16.37059 10.752464 -8.25405 27.71946 -3.6424632 12.02112 -5.6987305 -17.508745 -2.8591845 -8.023109 -20.500097 0.65870434 -2.517095 6.678071 -2.9452028 11.373455 17.944336 6.2898536 13.116834 10.811867 11.03186 -16.005901 2.4457135 -3.8429227 -2.1820407 -6.8388066 -2.5528545 -20.53333 2.4788344 24.49851 11.017731 2.178713 0.3114102 -4.6367073 11.076368 -3.928725 -0.19580056 -1.270344 -11.160775 11.668574 -4.921143 2.4403644 -6.100155 12.8496685 3.5149791 4.8821588 -13.071578 -4.16504 0.51823926 12.344526 3.1058953 -0.5533096 9.485485 9.025189 24.685669 -11.817656 4.848108 12.457826 12.24363 -3.166628 -2.624819 -2.4037995 7.064421 -1.9851663 12.755277 13.04996 11.946164 10.52391 -10.346435 -2.2329047 -19.124271 8.188407 5.197238 -1.5659244 7.9584093 19.69053 -10.2102375 7.89316 -17.41997 -1.7122997 4.945274 1.8735735 -5.3516865 5.19173 13.192074 16.574896 25.292786 5.6429453 -14.892283 -1.6086375 9.64798 -32.785194 17.835705 23.308317 3.4942446 15.901724 22.874556 -13.151498 -8.880902 10.317039 15.790954 -4.0347366 10.22242 6.437973 27.602264 2.1367376 -12.358344 1.3522085 -0.10202852 9.992663 23.145746 -30.335424 -7.044128 24.72225 -18.18129 3.2258441 7.3836513 2.477082 -15.678711 3.0563233 -9.378164 8.612467 13.113343 23.03092 30.876247 -2.7249053 -21.947582 4.9710937 -13.292483 -14.605597 16.380507 -0.48802915 12.916525 18.66626 -13.817353 15.896133 11.470156 18.741749 -2.6578577 0.94323146 -5.2280393 -3.1873832 29.047894 10.110403 -20.568468 -24.98916 2.5763726 4.1071057 -9.258655 1.8031564 13.262287 8.640032 -3.2336984 1.7893181 10.850122 16.529577 4.77614 28.55705 -4.6672444 -1.2293447 -3.1072183 2.361333 3.5713308 13.184137 8.380573 4.2904778 -17.221594 -2.3124642 8.172557 9.247506 4.846749 -12.514243 1.6542773 0.9908741 1.2980597 4.842581 -10.393613 -2.9369266 9.326772 -18.453999 -1.4918894 -1.8174651 -12.1230135 -3.2084713 21.283493 -5.740226 -7.3657017 12.438944 -11.668257 10.104842 -35.708054 3.0795717 -10.957665 0.16882598 -12.641693 13.260805 1.6712885 6.47798 -10.723134 -10.879204 3.3188622 1.5011448 25.801859 -1.0474626 -9.312033 1.3968327 0.21713002 -3.9375126 6.9627023 -7.399369 7.7061353 5.473276 3.467695 -3.5799453 -7.0564404 16.529064 12.044035 -2.0652328 -1.0740073 1.8210757 4.0823374 -4.964323 11.645522 -18.210344 -12.093881 -8.054325 5.452103 -10.738021 0.0034216046 -10.082338 14.620193 -1.4541371 0.59735143 -11.0839405 15.330307 -7.323454 -10.6817875 -5.256277 5.568501 2.3726892 5.225181 23.98926 -7.2701287 -12.642471 13.907339 -6.5642567 -7.0314484 -3.3088691 -9.96238 -5.222942 18.534332 7.4357104 4.0914626 -5.904303 12.641928 9.866723 17.513021 5.2400103 12.3971815 -2.604324 10.08741 -13.718493 7.461361 0.07166306 7.9843607 11.250123	1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 36:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine.
151008	1.552772 2.8727894 0.79528517 -6.9101224 2.1545281 -4.2388473 -1.6787342 6.0441566 -5.0609355 2.8695662 3.8513024 -7.226416 1.5835378 -4.713014 -1.760031 -4.8023906 -0.85693306 3.8855073 -7.694356 0.4693169 -5.275832 -4.893227 -0.3224314 -12.221449 -1.3921653 7.0823784 2.2476165 5.9940653 -5.4829984 -6.1278515 0.15842009 -4.5589037 0.33750647 6.3436794 4.281048 5.976469 -3.7572532 12.874883 -1.1139048 8.421703 -3.4720435 -6.66725 -0.16790806 -1.449688 -9.482842 0.009273984 -2.1207333 2.578281 -0.9900767 6.0462694 5.973945 3.6164923 4.874704 5.965456 4.1944923 -5.6233087 2.487456 -1.1768484 0.91102475 -3.1463192 -1.0764378 -8.481948 2.366996 9.80434 4.0439396 0.7892056 -0.10668189 -0.75372505 2.570676 -0.97038865 0.3862327 -0.7591456 -4.6525893 4.9605794 -2.0270698 -0.716711 -1.1146525 3.383071 0.8558195 1.3566546 -6.3346334 -3.7373748 -0.6919068 6.555286 2.7602863 -1.2313656 1.3008075 3.1291142 9.154715 -4.549454 1.8420461 6.0846925 4.311127 1.1930187 1.2439837 -0.8944615 1.6645074 -1.2630857 3.4890697 5.671178 4.254962 3.9671204 -4.82771 -0.969522 -6.6807966 3.9293017 0.35467744 0.7130371 2.295451 8.036949 -4.629179 4.612105 -6.789564 -1.2512174 0.97786427 -1.5471202 -0.057797015 4.0102234 3.4958403 8.334133 8.8588705 2.5970647 -5.959033 -1.1338133 2.9384406 -11.073522 6.224678 8.518574 1.0543373 5.4175 9.994264 -5.063089 -3.5255444 4.158218 6.0097494 -2.2386024 3.3501356 2.3506608 13.358846 -0.28246713 -5.064546 0.48911148 0.6930404 5.318357 9.434218 -13.202005 -4.7508745 9.046708 -6.94383 1.6413788 3.3224032 -0.8383048 -5.4181094 2.7014482 -4.6640763 2.6385503 6.8422427 8.759402 12.354022 -1.11429 -10.220791 1.4969633 -5.4592166 -6.386607 6.233899 -0.90835214 6.2368135 8.040149 -5.280013 5.4619274 2.579886 6.6195865 -0.012223333 1.4410405 -1.7446553 -0.8442802 11.958778 5.61361 -11.1774235 -11.290983 2.8487258 0.27999902 -4.720234 2.5911818 7.088337 4.619651 -2.6847537 0.53368944 3.8968117 7.9578447 3.5470705 10.208118 -2.1906202 -0.97407067 -1.6930237 1.1225293 1.7759434 6.568819 4.711717 0.33471444 -7.075973 -1.3337423 2.8534927 4.3472776 -0.53306705 -6.8363104 1.763835 1.5206459 0.5974164 1.7731055 -2.9023242 -0.020885557 4.5799565 -7.7955294 2.3510365 -0.8435278 -8.266457 -2.5309353 6.928918 -2.4904263 -2.5968401 6.382946 -5.4710407 4.754499 -14.51671 2.161888 -3.5024352 1.9771204 -6.717991 5.677441 -0.79042125 1.2015027 -6.776006 -4.6356015 0.66368425 1.4909532 9.073648 0.71390766 -3.2952523 1.5589426 0.24389224 -2.3090796 1.8935802 -1.1815635 2.6740026 0.88409346 2.7506313 -2.40684 -4.2932615 5.5612807 7.0491652 -0.6631817 -1.7658969 1.7222073 -0.11391525 -2.6494882 6.543698 -5.9287305 -5.1832485 -4.8002076 1.543193 -6.638802 -1.0563828 -3.2572806 3.7218428 -0.05734244 1.0702922 -4.901448 7.0234365 -3.364292 -4.9345384 -2.406166 3.2521102 3.6070404 1.1014729 6.987701 -4.671561 -3.3482947 4.3132772 -3.554983 -5.675423 -0.32930994 -1.0239745 -2.4320016 7.44248 2.6473596 1.6064022 0.06259833 6.028609 3.120716 9.439343 0.35341227 5.7581744 0.26455542 2.0438201 -7.800126 5.2753553 -0.30702063 5.277576 5.3190985	N-hexadecanoylglycine is an N-acylglycine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a marine metabolite and a human metabolite. It is a fatty amide and a N-acylglycine 16:0. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoylglycinate.
20843364	-2.7643862 2.5575626 1.016989 -0.40477023 0.405429 -13.508867 -0.33282256 -0.8928308 3.5135965 4.954024 1.4529048 -8.169262 -3.568094 6.0845537 4.9647183 -3.1306987 1.2895696 -5.664037 -17.352146 8.252589 -6.7678385 -7.807455 -5.1604743 -6.173599 -5.048766 0.393021 0.5553337 6.963237 -4.870129 -5.429263 -1.6050742 -1.9279375 -0.89229107 8.076429 9.794213 2.7703385 -6.1487255 7.6583242 0.53534126 1.1051582 -5.0573854 0.49864802 -0.10777932 4.898783 -5.8090587 -1.4315548 2.6702185 2.054444 -1.2546029 13.921953 4.892863 0.9603988 7.7660184 2.8737583 7.491377 1.0388476 -4.5374994 5.1883316 -1.7085545 -3.2505698 2.5734339 -8.49251 1.6612384 6.4164686 -5.486876 0.91879535 2.2790782 2.2170768 -1.2225637 -2.165861 1.7678263 1.9472477 -5.8231354 1.1941806 -1.4548696 -4.8233404 -11.077171 8.38675 0.94581974 4.6545773 -3.6264153 -3.3193152 -2.8340712 5.420285 1.8706794 -2.3005908 2.9644518 2.1128228 7.1834955 -1.3671198 -0.4029761 -0.02952148 -1.9383961 3.068766 1.0552732 -1.0824474 6.269404 0.61546975 -0.5887263 0.07008361 1.0532382 2.2786942 -8.618729 0.8795309 4.552931 1.5142955 -1.5760548 1.78052 1.0857834 4.1269727 -8.598507 1.9953451 -0.6622481 -2.8647137 5.1029453 -3.486556 -0.56020725 4.6595607 4.724843 8.431897 7.280768 1.785883 -7.2114916 -4.375352 5.2231793 -10.029229 11.659353 5.22107 -5.303421 5.6575747 4.067085 0.35001555 -5.851951 10.293224 8.786122 -0.6275975 3.1515343 -2.2399504 9.3615675 5.9059844 -8.229624 0.61126566 1.0060577 1.9480609 16.515497 -4.3270764 -5.772703 8.51599 -7.161045 1.7624149 4.9833994 -1.7843667 -4.915816 2.0048323 0.97958064 3.1550307 8.368334 5.446299 11.961764 -2.2627413 -10.727737 1.2101011 -6.3772407 -0.5701272 3.0630894 -2.026546 16.393002 5.401646 -5.813518 -0.8209256 5.1601214 9.095469 4.44345 0.24858214 -3.217682 1.9589145 11.279118 10.162823 -3.6933951 -5.5823803 -3.87191 4.1792817 -4.691711 -0.10335827 2.9095342 0.6118905 -0.0778755 -3.672899 4.3858624 1.731385 6.189023 6.88886 2.199057 3.2777364 -0.42078373 2.5739677 2.5925653 1.9946296 1.9474572 -0.3312198 -1.5681853 -5.155072 6.3588295 8.605236 2.8037572 -0.012751728 -0.956361 -0.8685483 3.015382 5.2701316 -1.0225279 -0.90366817 -3.3303173 -1.2039888 -1.4812806 6.4069304 -1.9583886 0.049790144 2.1160421 -5.1625466 -4.172334 -1.1674879 -1.8278903 5.919576 -7.2203803 -5.1115375 -5.0944343 3.227895 2.273489 4.0035706 2.8483503 4.025207 1.3612952 1.0646317 -0.53596115 0.2173936 7.8173566 -0.49062636 -9.35791 -4.0411673 -1.4150385 -2.6560993 2.1644952 -1.7248077 3.2604556 2.5240517 3.5793798 -7.4172254 -3.6194553 -0.49466136 2.074589 4.3405304 -1.9506557 2.6109092 1.608287 3.1313815 1.6736877 -8.774392 -4.0850425 1.6263433 -1.3221276 -4.557213 -0.3778344 -1.8864263 0.75120425 -3.03456 4.985874 4.2682276 6.6438403 2.4187453 -0.1726156 -3.7929482 0.16138327 6.28679 10.87932 4.6766133 1.038452 -3.0574477 5.724048 -1.386185 -4.459609 -2.1395066 -1.5079725 3.301003 10.5926695 -5.5595713 0.44348475 -2.1196878 9.697968 4.4674935 8.0806465 -3.3509388 11.137921 -3.31793 1.0181504 -8.797946 -1.2078135 -0.0600065 7.122699 2.6640959	2-methylbutylglucosinolic acid is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-methyl-N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of a 2-methylbutylglucosinolate.
10220503	1.9395534 4.271797 -0.94114953 -2.4221601 1.1721938 -2.9899914 -5.0631957 2.3796484 -3.5862024 3.0605314 5.2940474 -4.316057 -0.24694458 4.5330443 1.3664644 -0.42134744 3.8828654 0.9317861 -5.3165984 4.784776 -4.0934243 -3.9251602 -4.1172876 -5.150937 -0.9981301 1.9508595 0.77437806 6.5783978 -0.16849776 -3.3997076 1.8890975 -3.3096368 1.1605823 4.50463 3.126509 1.7709467 0.6080893 4.5473475 -1.5196861 -0.18233629 -4.793367 0.7147883 3.0012443 -1.1680272 -0.705337 -3.0339212 3.3326325 -2.1639237 -0.7321913 3.9449263 4.0936117 -1.5206215 3.3254375 1.9687912 0.39413387 0.45610344 -1.67651 -0.27375126 -3.0282612 -0.5112922 0.20735344 -1.1616662 -1.0753728 4.7416973 0.4359096 -0.34065208 1.197049 1.1803272 0.49118483 -0.49967223 -1.007715 1.3459536 -1.4984746 0.20069832 0.98865193 -2.2301543 -4.406559 6.3105645 4.4237437 2.8678153 -1.7089622 -3.15376 -0.23900075 3.691432 1.2982242 -3.7332819 1.0009769 -3.0274827 8.759587 -2.8638499 0.87870437 -0.8123969 -1.4203362 1.2711589 -2.2512617 2.0683818 -0.7754192 -0.28154504 -2.1153343 -1.299583 0.9707444 -3.7402341 -5.2269106 -1.9525875 4.141426 1.751998 -1.8233978 -3.8364918 -0.5938035 5.0106673 -3.708133 -2.3850021 -1.7300915 -0.7205656 5.982623 -4.4361076 0.7993165 2.3410807 2.096137 4.736751 2.113295 0.7429073 -3.3450446 -0.40920427 6.38481 -7.4307203 6.4367504 5.275239 -0.63875294 3.9172094 4.086942 1.074744 -7.2341633 4.7291656 5.799479 2.7438471 1.6159219 -0.85444653 4.6746054 4.402621 -1.084556 -0.5706924 0.86790967 4.1642 3.9631753 -3.5197396 -1.721137 3.2396092 -4.9009204 1.4094503 2.0896058 -1.2081189 -5.939078 0.46985096 -0.94189745 -1.3453292 5.28311 0.3945993 3.6385036 -5.0454187 -6.134537 -0.73036987 -4.589309 -3.4769025 0.92687774 -2.4931445 6.538965 4.123356 -4.8549066 -1.8438206 -1.274373 1.6387088 3.3568847 -0.050585434 -0.781463 -1.7332476 2.6359499 4.5266185 -3.9570696 0.099375546 3.2509396 1.0075651 -4.848992 1.2352705 3.682016 -0.097672656 -1.8990406 0.08495762 -0.625185 1.8645763 4.373348 0.6629129 0.6507845 -0.81051004 -2.9347944 -0.09165396 3.3736098 0.7417239 0.6983423 1.2645962 1.3978245 -3.5503843 1.8166033 3.6822572 1.3476356 0.5021553 0.69151443 0.16523996 0.9062171 3.3609695 0.15346807 1.3564879 1.5364306 -2.3722572 3.8057058 2.2213085 -1.7743793 -2.599696 -2.3642967 -1.0243014 3.2219336 -2.8552766 -4.7816634 -0.68534005 -4.1791677 -1.0518525 1.1215912 -0.3723337 -1.1477255 -1.3636885 1.3938255 1.1797599 0.9896367 -0.7998812 -0.1804764 1.9833689 0.17759009 1.4763154 -1.6177895 -1.2317759 0.01185422 -4.1744614 -3.5517423 1.1508512 -0.5814796 -2.7254858 3.285076 0.5276703 -3.4465683 0.04848995 4.17798 4.239857 2.561964 0.5490841 -2.2727442 -0.27888614 4.623836 -4.016002 -1.1585758 -3.8315487 -1.7851982 -2.7621334 -3.6492198 0.51271844 -5.2059703 -1.9812675 -1.4511304 0.26577848 3.562835 2.4166484 -0.2434058 -2.3269534 1.2356656 4.703785 7.146948 -3.8152642 0.33960295 0.9235779 -1.765608 -1.6298709 -7.330069 -3.6606185 -2.14718 4.306542 3.5801015 -3.9352784 0.003919795 -1.8459251 5.0989585 0.33107582 2.330855 -1.3227692 6.5316286 -1.0838488 1.1146423 -6.2761593 2.080393 -1.71201 0.36584574 5.244395	Tasimelteon is a member of the class of 1-benzofurans that is propionamide in which one of the amide hydrogens is replaced by a [(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl group. A melatonin receptor agonist used for the treatment of non-24-hour sleep-wake disorder. It has a role as a melatonin receptor agonist. It is a monocarboxylic acid amide, a member of 1-benzofurans and a member of cyclopropanes. It derives from a propionamide.
44263836	-2.6310189 3.5041702 -6.584458 2.0148184 -1.5316564 -2.4315903 -10.720752 -2.1410239 0.7606314 2.9999807 3.2566924 -8.654917 1.6278214 12.6716585 -0.53253806 -5.8440375 9.889026 3.3121977 -23.46435 6.5973225 1.2896392 0.5682398 -4.3099966 -5.1043944 -6.1045475 -1.456179 -6.2107143 6.4396825 -0.82551014 -10.402113 2.3459115 1.8564731 4.4096885 12.389349 9.885738 -1.4490106 1.6916014 6.7434716 7.2626095 -8.319762 -0.2839367 0.42451313 -4.641395 -7.2109814 -7.667594 -1.9526162 8.038444 -5.118436 0.10293437 -2.3135493 10.690776 -1.2671871 3.2409925 7.3544493 -5.2020564 0.9972354 -1.2484639 -7.054631 -5.73938 -10.321248 -1.6578898 -3.093486 2.1725082 9.523899 -2.2647893 2.635736 2.5703063 4.051264 -3.5423331 6.4753213 1.0328789 3.4127285 -11.179827 -3.0138247 -9.17886 2.2024577 -3.980798 5.5780034 11.62677 10.373866 1.6067541 -3.923923 -3.0887172 14.588958 -3.987284 -1.3765627 5.7173605 -0.8171626 10.900671 -2.7886176 -7.205881 -11.640393 -2.4668875 -3.3644264 -0.8557035 3.2179818 6.374706 -2.6654637 -0.64611566 5.416176 7.9394493 -3.5681648 -2.9928403 1.8546687 -2.0592625 4.8400197 10.343499 1.1674811 -1.1413435 9.713561 -5.7424726 2.9055686 -6.5052576 -9.169895 9.471904 -0.542765 0.77975106 2.7191174 4.586721 8.858771 7.45654 -10.097338 -5.9216413 2.0438104 6.5720696 -8.478922 15.654085 6.563587 -0.49294162 9.676036 6.128907 -6.5973244 -10.742172 3.516302 13.699744 -0.12080278 -0.16569951 -3.7828188 4.125992 5.8248677 -1.5634832 1.654146 8.228432 3.0298305 9.425501 -5.4419928 -11.277483 10.229926 -13.338769 -2.0039167 5.2266536 -6.2218714 -10.991677 5.319914 -5.1783266 0.6074483 1.4715331 7.266807 -0.88584894 -3.2598174 3.3544047 -1.6628358 -5.2854323 0.63602155 6.0452332 -9.757445 15.607016 8.566436 1.4686426 -4.693638 -2.4696078 1.098136 12.3951845 -7.4353323 7.7753177 -5.935796 8.742198 -5.2550526 -5.4846525 -0.5880664 4.3989887 -1.877428 5.0535126 -7.6992674 7.0874605 -1.0059613 -11.584177 5.5739827 4.934033 0.58602756 17.842125 -1.104056 -6.239992 -5.210812 -2.5055933 -3.4749148 -2.6210494 -3.1565158 5.459042 -2.9379554 7.5052667 -3.1574762 2.5255754 -1.2983986 0.26898253 -0.46822482 -1.2303702 -5.958498 9.819336 -0.2916062 -4.2811947 16.434515 5.1933637 8.214099 11.346636 8.812422 -0.91584706 16.214466 -1.2117238 2.566375 4.2718596 -16.599373 -3.3566003 -6.890713 -9.777086 0.7634707 5.8154593 -11.8529215 4.8693733 -1.6226006 1.8107826 16.554415 -2.5064175 -2.7597296 -0.72967625 6.1873655 -2.608141 1.574637 1.4745985 -1.493389 8.845103 -12.069636 -3.7903345 1.828392 -3.5375018 -2.9880843 8.241493 -2.1120462 -7.391784 3.247603 1.5378172 4.4108677 15.886408 5.241374 -3.2179282 3.5687783 4.5991635 -10.786329 4.6642046 -12.169149 -3.0763254 -2.7069604 -9.322635 1.8417151 -1.1559187 -2.4894016 3.711865 5.6571317 3.0727096 1.515018 4.152295 -0.5720199 6.4357395 14.921524 15.513338 -7.190335 5.864905 13.150698 -2.9591222 -4.618342 -8.234075 -10.359144 -13.432127 5.395942 3.6094568 0.19654995 1.5815421 -3.058539 -0.770785 -1.3023932 7.4631467 2.7396119 11.316629 -6.151294 3.1198783 -9.752665 -2.076255 11.948257 4.3466816 0.87062603	2,9-diamino-5,7-bis(trimethylsilyl)benzo[a]pyrimido[2,1,6-cd]pyrrolizine-3,4,8-tricarbonitrile is an organic heterotetracyclic compound consisting of a benzo[a]pyrimido[2,1,6-cd]pyrrolizine ring system having amino substituents at the 2- and 9-positions, trimethylsilyl substituents at the 5- and 7-positions and cyano substituents at the 3-, 4- and 8-postions.
4192	-1.3342687 7.533796 -4.50959 -2.7582498 2.3384767 -5.048074 -12.365393 3.0672717 -3.0378761 0.9709243 5.5225325 -6.155418 0.557894 10.394504 2.2747178 -1.5617046 3.4680765 2.3225126 -10.1928835 4.8886404 -6.223791 -0.1500071 -0.35945806 -5.960841 -1.0098155 -0.77941525 -2.037299 6.529778 -0.97262895 -4.80497 -1.0630163 1.018462 4.603111 4.561743 -0.60941666 5.1094527 5.3276324 1.3656538 0.6394147 -2.8732593 -2.718404 0.9016778 3.329514 -5.431851 -2.4083843 -3.1785958 8.830828 -6.8409524 0.85484767 0.10699839 5.83166 -0.19027452 4.640855 3.5303602 -3.6640797 0.78467536 -2.9329088 -6.4373846 -6.561957 -1.3171477 -0.035982765 0.8293464 -1.23075 1.7107803 -1.7413574 1.2827532 -1.2723709 2.2813163 -3.2355082 5.008331 0.74901867 2.946385 -0.20620096 -2.5448775 -2.2679787 -1.505827 -2.01902 7.210908 11.7041855 8.467302 4.796121 -3.3271284 2.8371625 1.866827 -2.1911266 -1.1446581 2.4718385 -1.5448244 10.220466 -4.4011726 -4.350034 -8.682813 -0.08465318 -0.59484524 0.19384989 3.7154624 -1.7141993 -0.062321253 -7.1504364 2.016944 -2.2717311 -6.315204 -5.366868 -1.9676269 4.230279 1.7910016 0.8252469 -2.1473062 -0.38119474 3.5547493 -1.9116565 -3.7801719 -2.993132 -5.369441 6.5809865 -5.322483 2.5794053 2.3948371 1.6649021 6.117539 3.4970517 -4.164865 -6.858795 -1.2105646 8.639114 -5.1882477 8.2080345 4.362101 1.6243817 2.31076 5.409281 -0.7822543 -11.015156 3.0295544 10.616361 5.808227 -1.2535813 -5.414084 2.1628857 7.50316 -1.7879434 -0.22693373 0.46755382 4.071645 8.296598 -8.83215 -4.783402 3.715245 -7.5988693 1.3550501 9.343076 -6.213932 -11.716959 1.8256191 -1.4437573 -3.119819 5.190147 0.9809616 -1.393616 -8.005578 1.1044105 -1.5419599 -8.238064 -1.7603314 3.2226176 -5.6773663 12.257382 2.7193646 -1.9690754 -2.8174682 -2.4725199 -5.276996 10.1747055 -2.918957 6.3776875 -5.412898 2.913483 -1.6279917 -3.2979996 3.8468945 8.579271 0.3570292 -3.9933908 -4.2991996 6.3521867 -0.74818665 -9.549238 5.9176903 -2.4160573 -0.38931942 11.682506 -2.202145 -1.4258733 -4.0113726 -5.549538 -4.611953 1.1918796 -4.630001 -1.1490177 -0.38588542 6.3629255 -9.379606 1.1761241 1.4776528 -0.14885224 4.9747252 -0.41432595 -4.904007 7.9815774 2.631621 -1.7397358 11.238319 4.819284 6.2743716 7.9354525 2.370161 -1.2971319 3.2119107 -4.8367004 -2.2609978 5.1731 -14.339819 -7.608635 -5.172491 -7.6168876 -0.45377082 9.134778 -7.691656 4.860619 -5.881191 1.9665395 11.403634 5.437291 -4.071519 -1.0669438 1.8323679 -2.4493263 2.8879046 2.9831057 0.33960453 0.6876514 -9.3672695 -7.5326667 3.8613696 -1.7648042 -3.773714 8.158087 2.648475 -6.3392315 0.5291638 3.4029708 7.6218038 7.995188 -3.6432126 -6.3630915 -0.9726119 4.9086556 -4.5073423 1.4491447 -9.449805 -1.4292693 -1.7646476 -7.012678 6.1237006 -9.5338545 -2.5810854 -3.0408862 0.46109107 -0.10433755 5.181563 3.3866587 -1.0439354 2.1653771 10.235553 13.412501 -7.447223 3.9374108 5.0806003 -2.4954405 -2.0850265 -8.721433 -7.3976912 -4.9103007 8.240302 2.866631 -2.9196422 2.468969 -2.3836892 3.2904987 -1.816355 1.5906711 3.219554 7.037895 -4.9342484 3.949958 -4.938747 2.67548 4.630601 -0.0037161615 3.9027543	Midazolam is an imidazobenzodiazepine that is 4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted by a methyl, 2-fluorophenyl and chloro groups at positions 1, 6 and 8, respectively. It has a role as a GABAA receptor agonist, an anticonvulsant, an anxiolytic drug, an apoptosis inducer, an antineoplastic agent, a muscle relaxant, a sedative, a general anaesthetic and a central nervous system depressant. It is an organochlorine compound, an imidazobenzodiazepine and a member of monofluorobenzenes.
2901	2.3337505 2.1609893 -1.0040256 -0.32466328 -2.4203677 -0.4232233 -0.93103194 0.13557655 -0.7491532 2.1886415 2.0681334 -2.1897216 -0.100269884 1.1827092 -0.16298345 0.32417765 3.3698146 -0.5258271 -1.955177 2.2778206 -1.1325648 -1.686915 -3.4673772 -0.007087469 -2.2363381 0.74246985 0.11458062 3.1189444 -0.06899892 -2.291146 0.79548824 0.08540091 0.3003333 2.8420208 3.7740545 -0.8104627 -0.37331423 0.95853406 0.5239915 0.44691712 -3.1755648 1.8233337 4.784034 -0.6523008 -1.1681653 0.5411577 0.33043775 -0.29378998 -3.1675777 0.6605528 2.3780751 -1.0418825 -0.7617309 0.447636 0.13084494 3.1634533 0.013571039 2.4573216 -0.62394315 -0.3989903 2.696552 -2.3786542 -0.61759245 3.9065855 -1.5714896 0.76808655 0.53952044 1.1324953 0.97614366 -0.7043383 -0.20647155 0.8872887 -1.9500563 -1.4782665 0.8566759 -1.2132634 0.5439674 4.0104218 1.0426517 2.3931122 -2.5419595 -2.1246812 -0.633326 3.2521641 2.0022418 -2.5612087 -0.17696026 -1.1581901 4.148677 -0.84466994 1.0296566 -0.78980815 -2.0925298 2.175099 -0.9449526 2.7801003 -0.68024254 -1.3962753 -2.6573696 -0.43317837 1.2037172 -2.8995788 -2.3054392 -0.27018288 1.3091149 0.9996032 -2.037315 -1.9842252 -1.7296895 2.4444742 -1.0417986 1.2466816 1.0183117 0.4169848 3.3102872 -1.4399208 0.7998993 -0.4981242 1.6025457 2.599284 -0.857248 1.3273633 -2.44638 -1.1204476 1.8399012 -1.9265523 2.6254113 1.2968618 -0.007204503 2.0204918 0.24720463 1.6013813 -5.0460014 2.2780719 3.7014482 0.9059752 1.2756112 0.49920803 4.1569614 1.5644774 -0.13228187 0.0873027 1.0302211 2.1041474 0.9286873 -2.2247224 -3.4379666 3.410325 0.3229401 1.1411058 -1.7618091 0.66424996 -1.62792 0.54587203 1.0063944 0.32776 2.5332623 1.3225558 1.7526237 -0.97377026 -1.5769411 -0.7702377 -2.8437366 -0.42091343 -2.9422667 -2.3219626 4.821045 1.937396 -1.4985044 -1.0349972 -0.82868415 0.6249239 1.4468608 -0.42207468 -0.39953762 -0.049139306 0.35249728 2.015868 -1.7291641 0.21779968 -0.720308 -0.47596857 -3.3398356 1.1845374 2.045248 0.6714 -0.4150399 0.09438667 -0.2971787 0.15443686 3.2576413 2.1655228 2.8440342 -1.9709666 -0.77532256 1.2985102 2.9012356 -0.6228422 1.2040958 0.47731498 0.1809218 0.7396195 1.5167115 2.9901698 1.3442136 0.9164873 1.9267055 -0.19601688 0.21904393 2.892564 0.9559263 -0.66649264 -1.3310434 -1.1320052 3.1262758 -0.31045473 -0.6815995 -2.3475592 1.2223375 2.4417171 2.2957926 -1.3957946 -2.0470932 -0.4468586 -1.5009992 -2.1701865 -1.615738 0.37467033 -0.510648 2.1927593 -1.3436813 0.23472896 0.6545691 0.24678282 0.36857927 2.2430835 0.48653847 0.43170422 -1.1171747 -3.1518328 -1.0469177 -1.2854427 -2.9386199 1.0817628 -2.742936 -1.728299 0.65014493 1.3162678 -2.0091116 -1.1653465 2.1463885 0.48438448 0.9388139 1.3894327 0.12936014 2.7454283 0.9637289 -2.3901541 0.62204665 -1.6092467 -3.0855002 0.53286624 -1.6275764 0.24201524 -1.610292 -1.9576374 0.85819644 -0.7533306 2.6921895 0.3320318 -0.45783696 1.2306845 -0.7495668 3.1066236 2.2585654 -1.3827566 -1.8477638 -0.6615473 -1.8219953 -1.829401 -2.655542 -2.1285994 -0.92113644 -0.21262076 0.53338885 -3.0354679 -2.2133377 -0.4959035 1.7229176 0.9567781 2.02194 -1.84638 2.4937327 0.8675877 -0.7088735 -3.545145 0.31108797 -1.4457934 0.4865926 2.2588742	1-aminocyclopentanecarboxylic acid is a non-proteinogenic alpha-amino acid that is cyclopentane substituted at position 1 by amino and carboxy groups. It has a role as an EC 2.5.1.6 (methionine adenosyltransferase) inhibitor.
11966109	8.66044 5.8060155 -0.9350251 -2.1581483 -3.7853816 1.0442492 -4.676858 -1.7255833 -1.0016311 7.3624196 8.602551 -5.60171 -1.7092729 10.861134 0.8728214 0.8822086 13.954918 -1.7285213 -4.9503493 4.2145095 -2.7244968 -6.6160545 -7.8396025 1.6053193 -7.0565333 1.5994854 -0.398021 12.255286 0.4013424 -2.9095805 2.924283 2.7748785 -2.632022 4.9631286 9.413208 -2.8301396 -0.77531195 3.715094 -3.6663413 -1.1182271 -5.934031 2.3669798 13.414983 -2.2008593 -1.6113477 -1.7197082 1.0880237 -2.1018217 -3.2594576 2.0822577 5.403796 -4.4077306 2.0164478 0.80703443 0.1981232 9.495537 -0.11821984 7.9894295 -1.5178396 -0.023986861 6.9032073 -5.437303 -3.5471742 12.208268 -2.353902 -2.588277 1.6727009 2.7942948 2.6990755 -3.7001257 -5.0938697 0.45388666 -4.5596085 -2.7258427 5.398065 -2.9624317 1.9638696 10.251738 4.424942 4.0609 -4.0202394 -1.160835 -1.0735564 7.994632 2.9567487 -5.0861506 2.6261916 -6.560286 10.35382 -3.6977062 4.3752384 -0.43404824 -5.8427243 2.693429 -2.6704314 5.21118 -1.8334107 2.1409316 -5.063392 -1.5404674 2.6389375 -9.672148 -6.0300713 1.7269886 4.9832606 5.7665124 -6.492733 -7.7879214 -3.8982818 7.7994995 -5.932332 4.602566 4.6595607 0.2618289 5.9913926 -5.986047 -0.6060035 -4.0826707 5.7152705 6.6588655 0.3154137 4.039384 -3.0211256 -2.0397103 7.9048553 -8.051406 6.065978 0.37208387 -1.1901481 6.072816 -0.11934294 0.33287615 -9.802545 1.0578922 7.181299 2.8985813 4.1973495 3.2327604 7.092562 5.927062 -4.4246225 -1.0873283 1.9429114 4.9756055 -1.0077162 -3.3233647 -6.355682 5.6837664 -3.5074017 0.121214956 -6.6332035 0.46175727 -5.218804 3.1213875 5.5015335 -2.7856407 2.6898632 4.315306 4.576672 -4.041134 -2.7791018 1.678432 -5.285764 -2.5039601 -11.129144 0.093026236 6.6491823 1.2200537 -2.5734274 -4.6725254 -2.4865603 3.316257 -0.028915197 -1.3201149 -2.719962 -2.7839735 -3.38805 4.373206 -1.0148807 3.7498171 -2.9510798 4.3513813 -4.543397 0.8928852 5.792339 -0.7132701 -4.4111533 0.051687524 2.159116 1.4424738 7.074424 4.352961 3.7610002 -7.0625706 1.5867296 1.3665596 5.812159 -2.2080064 2.2307887 4.04476 4.2673697 2.4046297 4.1782856 6.60983 3.2837412 3.1985633 4.2822666 -0.5483142 2.053106 5.8671417 1.0287464 -0.62049353 -5.203935 -6.370084 3.9567308 0.8391063 0.9746125 -5.7268977 0.166756 3.8742447 6.1260962 -3.896658 -3.3169594 -1.807594 0.03569308 -7.4973283 -3.1202345 -0.24683522 -0.06267962 6.5972686 -3.0032818 -1.7598424 4.9591775 -3.1505473 2.138846 4.4970517 2.463337 -0.0015375614 -0.8024689 -9.683963 -4.2857623 -1.4344848 -4.9815617 1.373846 -7.4022226 -2.2194006 -0.7666567 6.045498 -3.3369038 -3.9846203 1.7340043 1.9694867 -1.2796674 1.5811095 0.80877817 8.458165 5.605556 -4.7968936 2.0561407 -1.808669 -8.515833 2.3915095 -5.8391814 -1.4432118 -6.3686156 -4.4456344 2.2365923 -1.5670662 5.433871 -0.8332908 -1.1702994 -0.6227285 -3.6117063 7.892165 4.528347 -2.921903 -2.4612691 1.8143237 -3.0399644 -6.689992 -11.035215 -5.00166 -2.2152617 0.36806622 -2.213614 -6.333754 -10.698042 -1.286066 8.159991 2.5462391 2.9486463 -2.4454775 11.152026 5.3205433 -3.5400457 -10.727145 1.6598705 -4.204852 -0.6115431 7.1096487	Ent-kaurene is a tetracyclic diterpene consisting of ent-kaurane, where the 6-methyl group is replaced by methylene. It derives from a hydride of an ent-kaurane.
70679146	0.46693212 2.3528788 -3.1869082 -11.931748 -6.7326956 -3.3108373 -4.6920967 4.998129 -5.7388916 10.691357 7.0234594 -7.5315294 7.785216 4.1165547 4.0076857 -8.016053 5.2198796 -0.5857885 -13.448875 -7.5283256 -0.25528252 -6.873885 -6.1309233 -12.512354 -5.462182 -1.953234 4.3582516 20.889328 -5.567862 -7.403062 -1.358181 -1.2546414 1.5124725 2.7732372 12.063827 5.894736 -1.5372173 6.002671 0.0646797 0.8406405 7.786409 -4.69738 0.3213681 -8.264808 -9.473173 2.9003782 -0.602679 2.1684062 -0.69416314 7.8002396 9.016932 -4.66323 10.049303 10.507271 6.8681145 -3.4733737 -3.0992095 -2.6799505 -0.30634972 -8.090308 5.0902357 -8.741261 1.444731 14.919764 -5.0302896 5.97157 4.2489605 -4.4483905 9.497932 0.33317018 6.154712 6.054201 -14.085603 2.2093797 -4.3813643 0.5969063 -8.949635 3.9302435 5.4049144 -4.829171 -9.270685 1.6904742 -3.538544 6.802013 3.7273023 -1.5886729 1.9952699 -3.6406927 9.584894 -2.3625994 -1.887212 4.829302 10.955789 2.1758943 -0.39776844 -0.13713077 5.822859 0.5102542 3.970155 -1.7629523 4.661281 -1.6184235 -9.099368 -5.214669 -6.3523273 5.6798625 -3.157808 -1.4830618 6.4526663 5.793139 -4.2275267 1.7601106 -14.497774 -1.6003352 -4.69877 -5.991867 -4.551554 5.3697815 7.526883 15.293804 10.177467 2.78147 11.626516 4.9182153 1.3150716 -18.288181 10.610378 11.550316 -3.099475 8.758594 8.981594 -2.9962893 -12.62631 7.329742 10.300162 -3.2656653 -2.7808595 5.245047 23.410275 9.485568 -10.297583 -0.39180356 -2.3338394 9.510629 6.9301972 -29.419552 -2.9192197 2.7504423 -17.497057 2.5274944 -8.8772745 -1.4406059 -19.12452 9.952048 6.7851114 -3.9552708 6.243176 14.94348 18.824726 -7.3366456 -17.238205 5.6508393 -1.4834079 -13.707176 1.7773787 -0.7026452 1.2511774 13.047873 -8.812709 3.7552166 3.5625715 13.269233 -2.4179733 5.896987 -7.6114073 -5.1133294 14.991866 12.395405 -8.497049 -9.691152 2.143822 0.96187633 -9.108372 -0.86404455 11.552474 3.8917942 -8.803226 1.2210326 1.8308641 4.7487345 1.4982316 16.88158 4.378955 -5.5453496 1.7950501 1.0873452 9.504524 1.9057735 4.2119036 6.5435247 -1.3962696 0.8872769 5.943784 6.4943857 -2.9259357 -4.479861 4.4205375 -5.1872425 4.3294444 0.85934097 -7.6191854 4.416792 -0.1858539 -12.226624 4.9714947 -2.3146691 3.2255523 -2.2875297 10.255261 -2.3109422 -0.5418243 13.211401 -8.771632 5.999407 -17.414701 8.738719 -5.5704293 4.594738 -2.6162446 5.6476364 1.83431 2.8544693 -5.054242 -9.055535 6.541073 2.0740638 4.5599685 -6.8227444 -5.8104873 -10.398936 -2.3368962 6.2207117 1.7643301 -5.1604886 -3.0779896 4.770591 -1.1995984 -0.66759247 -5.7670326 9.742034 3.963912 -0.2784333 0.40753275 2.393998 2.4742703 -4.220283 7.226811 -6.9892435 -3.128857 -2.2876964 -2.175744 -12.474881 -6.0458674 -0.75170803 -0.19420986 10.453807 5.2721467 4.643011 6.046639 -3.2580786 -7.3001504 -5.0262547 4.0736303 5.6023903 0.06818861 6.385357 -0.59034705 3.3829181 5.7100124 -1.7891358 -16.235432 12.912461 -7.570276 -1.6184363 7.7903004 -1.8377421 -2.7985814 -2.425667 13.255737 9.8390875 11.420439 5.58811 7.0589333 2.2442715 -2.4592721 -9.752821 3.4793253 5.014023 2.6804411 3.3005393	3-methyl-1,2-didehydro-2,3-dihydrosqualene is a triterpenoid obtained by methylation at position 3 of squalene with concomitant double bond migration from position 2 to position 1. It has a role as a metabolite. It derives from a squalene.
90658185	2.4475057 8.880216 3.5122895 -2.9141815 -4.341674 -11.981244 -1.254648 1.9907086 3.5936406 3.364589 5.395351 -3.181634 -4.4216366 2.8355463 0.39175415 -0.94735223 2.2198548 -1.6395912 -12.348424 6.0580482 -6.8667517 -11.888467 -7.769106 -3.0482903 -6.09018 3.4269521 2.2384138 4.850619 -1.5208279 -6.004013 -0.2203129 -5.262032 -0.40125293 5.8496003 9.208297 2.9998224 -1.578017 6.0985813 -2.7608547 1.9428289 -8.172699 2.3530715 1.6379285 -2.1415248 -3.4364307 2.786539 1.5664055 2.5196652 -5.0128517 5.0466943 8.848014 -1.8928059 5.107128 2.5693874 6.5607758 2.0094233 0.18515508 5.475711 -3.9081686 -2.1736403 5.2950244 -5.6280293 2.053051 7.5975347 -2.1448562 -1.3010001 5.3708043 1.443696 1.0228564 -3.6776886 0.74060875 4.2727256 -7.4455566 0.14319526 0.050883174 -0.7141186 -6.4913683 4.5044065 1.4296205 2.779061 -4.237589 -6.5713964 -1.6265441 1.2275121 2.3255243 -3.9071367 6.3397813 3.4835663 6.025066 -0.027022593 0.28790754 -1.7158113 -0.464601 0.6014398 -3.0898218 5.1397324 6.114554 0.19377229 -1.7096741 -1.5295757 6.9600277 -0.49051368 -7.35222 -3.6459894 2.469954 -1.6220772 -2.6573803 0.8148098 1.17357 4.701309 -4.678466 -1.7315576 0.36687657 0.023507759 11.06797 -2.11836 -3.2992868 0.017664388 6.3736963 3.0418038 4.87069 0.69253045 -10.069944 -0.7189454 4.1940007 -8.091672 6.9961066 9.428113 -4.155026 5.3808846 1.1560041 3.96484 -10.033785 6.150526 12.370444 0.07599169 4.3989973 -1.1316204 11.999343 4.988385 -1.0649357 -1.769127 -0.8504536 4.408433 9.5379505 -8.032695 -2.596632 8.978334 -3.4119442 0.40453255 1.9652857 4.186879 -8.836997 -0.35575658 2.8578143 3.572703 9.671595 6.918487 7.680044 -3.0883343 -7.9863014 0.5316131 -5.469553 -2.3885899 1.4097387 -4.110918 12.87448 1.8822336 -8.0154085 0.63449097 3.550616 6.776724 4.6741138 -3.3101993 -3.0483243 0.44659546 10.453441 8.679448 1.7992332 -2.5650082 -4.1762643 -0.50889206 -7.7109113 2.347348 0.84369516 -0.8729345 1.0012966 -0.6957057 3.8124685 1.3749201 4.7241898 7.115197 2.4690125 0.031053988 -0.8112202 3.975179 6.12317 1.4186066 -1.0701915 -0.74574727 -3.0497677 1.2088355 5.101357 7.5327144 4.3313556 0.67915654 2.1710203 0.110241145 4.075796 5.60346 3.8352714 -1.9813787 -3.7628667 -0.7557971 -0.2567985 2.0803761 -2.0062957 0.255224 6.2738614 -0.094644696 -0.6856216 -1.6846756 -1.9152502 5.9338236 -6.7703505 -5.4666805 -2.758164 2.9183214 -1.8821982 2.6495328 0.51288694 3.4454005 -0.18153813 1.0356551 2.1266818 -3.1370385 5.805318 -1.0966932 -5.453452 -5.8197155 1.49291 -0.07004616 -2.516762 -2.1794634 7.538156 -0.9854032 -2.2382097 0.39648226 -1.1355085 -0.5582297 5.435808 1.1060958 -1.9322513 4.347159 1.723813 3.1074464 1.63598 -5.5842657 -1.5134019 1.4646603 -1.396259 -2.5843027 1.859263 -0.16702469 1.7969962 -1.9924084 2.9473662 -0.10956979 5.8426266 -3.9072974 2.0158138 2.4905434 -0.49625748 -0.1184966 9.0083885 7.94348 0.55741554 -5.8046813 0.14877579 2.8679001 1.1576222 -1.8976138 -1.7269899 0.31612268 6.152333 -5.047623 -3.8372478 -1.2673916 5.294002 1.5779337 6.9158773 -4.6118846 10.645484 -4.7527575 -0.9158262 -9.000391 -3.303895 -0.56874645 6.215469 4.9588985	3-deoxy-D-glycero-beta-D-galacto-nonulosonate 9-phosphate(3-) is a carbohydrate acid derivative anion obtained by deprotonation of the phosphate and carboxy groups of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate It is a carbohydrate acid derivative anion and an organophosphate oxoanion. It is a conjugate base of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate.
118797951	4.128252 7.748392 3.8493445 -16.009989 2.464526 -9.99398 -5.7308035 9.998263 -11.6730175 6.063092 10.9864855 -16.141638 2.0380452 -4.8763447 -2.955372 -7.530277 -3.458491 8.870397 -17.688946 -0.4256612 -11.6207 -7.482868 -0.7209316 -23.889713 -5.5699883 14.258596 2.6803098 15.935866 -10.84116 -9.809888 3.467777 -10.36016 -3.1524718 10.967981 14.212132 11.411961 -9.829059 23.800873 -5.1691947 13.141413 -3.2205498 -17.88402 -1.5626965 -3.5761783 -18.34943 -0.8658291 -5.2361116 7.301739 -1.7429137 13.970509 12.591797 7.234501 10.70985 9.973759 8.5661745 -13.002279 3.7494965 -0.24209537 1.2532408 -6.98381 -3.7049634 -20.659979 4.354799 23.378794 10.400225 1.485669 0.4824068 -1.7255218 4.606186 -4.5923634 -1.2359333 -2.500756 -9.015325 9.568363 -4.8408456 1.2592001 -2.8344219 10.975625 2.4164402 3.491062 -13.942026 -2.010604 1.1951247 14.04926 4.8802676 -2.0735745 6.5342493 4.768766 23.799717 -9.936973 4.929519 10.801071 9.215889 -2.781235 2.0589545 0.32275143 0.9151822 1.8918542 7.1684203 14.294627 9.859915 8.613022 -9.390589 -2.0131574 -14.133858 8.565955 1.0813415 5.6344776 6.211829 16.15676 -10.049996 7.986697 -15.60791 -3.7767339 2.7886252 -2.6912801 -4.6457305 9.08882 11.143706 18.98229 21.291473 7.933435 -12.498039 0.72636336 8.203009 -26.680117 13.851297 21.090607 1.0418612 10.253266 21.918402 -11.928808 -7.9506207 8.208815 12.291389 -6.5122705 7.2864556 4.397057 25.42477 -2.487917 -12.488576 2.2840173 2.2751327 9.997781 19.873362 -28.673244 -9.380428 19.29052 -15.55008 1.9663564 4.758545 -1.5120378 -13.639909 7.1183534 -8.99765 4.666248 9.750071 19.112288 26.540426 -1.7316482 -17.530537 4.404316 -10.089477 -14.839 13.681608 3.0999207 11.445722 16.43119 -8.264233 12.669735 5.721416 17.975224 -3.5634604 1.1605994 -6.3122854 -2.219729 25.882103 11.726211 -24.31213 -26.55249 2.2792442 2.9306858 -9.558258 3.8830523 14.119058 8.930137 -3.7614753 0.93848896 10.56201 17.930696 5.2165346 23.547089 -6.277245 -2.7704906 0.051478148 2.7523112 2.1530387 12.342853 10.240041 2.7923641 -9.934612 -1.5658915 6.9802895 6.959 3.5661073 -14.545564 1.4164541 -0.31577444 1.7012547 0.5372043 -6.3544316 -1.9170032 9.210039 -16.27989 -0.23370415 -0.4003392 -12.089478 -3.3948889 15.054432 -7.0507054 -6.1978426 10.651378 -8.997981 8.815754 -32.950405 4.561646 -10.398483 1.3318176 -12.535233 15.717757 -0.211145 2.726498 -10.229766 -8.468946 3.7351716 -0.60519964 19.328548 0.94987404 -8.777524 1.025602 -2.7427373 -5.7423186 7.482937 -5.7823763 7.8852234 8.115009 2.602802 -6.234433 -8.592024 14.4304495 11.376941 -0.9453215 -1.2903552 5.131365 2.7415729 -7.85511 11.570868 -11.884379 -12.677098 -6.870109 3.4888434 -10.232929 -1.8952595 -7.2364106 10.871896 0.65842974 3.5905619 -10.145973 15.259175 -6.4335666 -8.870255 -8.3673 0.6486132 3.4472208 2.9075513 20.087017 -6.72135 -5.647768 13.659193 -7.828655 -10.67862 0.3375701 -4.786163 -1.5030814 17.720522 7.9347467 1.048956 -0.5897076 12.931209 10.991676 15.833491 4.8760896 11.571655 -2.5558767 4.842764 -14.231749 8.870278 -0.04340194 7.4689374 8.740768	N-tetracosanoyl-14-methylhexadecasphingosine is a ceramide obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide, a Cer(d41:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 14-methylhexadecasphingosine and a tetracosanoic acid.
71464602	2.3964102 6.3030853 -1.3418387 -9.453097 -4.4067664 -11.904107 -1.9003973 1.7611746 -4.3136463 0.7336686 4.8068314 -9.62615 -0.7920219 -2.1035705 -2.7594993 -3.5178914 1.7339076 -1.112301 -6.8685355 6.8408823 -9.007866 -4.5361595 -5.11999 -7.5257025 -5.2690234 0.6248893 5.125815 7.425909 -4.2509265 -6.388022 1.7306376 -2.0699773 -0.6285944 9.07476 6.1991773 3.9890935 -0.5497049 3.1570678 0.19541384 9.301802 -4.5784445 1.342339 0.14519452 0.2091594 -9.356622 -0.39697486 1.6085074 0.87448 -2.411633 5.7427535 7.0039396 3.3105786 -1.1639816 3.7485352 4.084248 1.6577154 5.0282745 2.6058564 -1.6606112 -3.4290943 1.3403169 -6.3855605 6.5370374 6.924033 -8.430464 4.566625 5.8375487 5.2977448 0.7613535 1.0099325 0.20136304 7.9883475 -9.479374 -2.3867655 -3.3792956 -2.8145416 -6.2892814 1.844837 2.417048 9.977274 -9.497709 -5.6036186 -4.454201 9.809498 7.111759 -8.189099 -0.99408203 3.9764555 9.009748 -1.3798281 -1.8561965 -1.3627398 -3.774341 7.4889655 -2.850595 5.523277 -0.56419456 -0.24671464 -6.042798 1.3385019 2.9412634 -2.3916597 -5.842188 -3.8421147 1.1561106 -4.0783057 -7.467802 -1.8925614 -4.3154798 7.8105416 -5.5362315 -5.591788 -5.4660053 3.1147933 3.844677 -4.647659 2.392505 7.1535916 3.8056147 7.020205 1.7041961 -0.7282553 -4.647634 -0.36409688 4.7831225 -8.330961 13.728867 10.784849 -1.0018115 2.471138 10.3011 2.0021043 -10.226121 8.393719 7.893545 -2.1204815 -1.6558319 1.0766209 13.654399 0.8334813 -2.3536139 -4.122202 1.6997733 5.9302616 8.935557 -11.210044 -4.031107 7.1261406 -4.979721 -0.0023420565 0.57457787 -1.4970324 -5.0025196 2.727958 0.17696837 -1.0498947 6.3995037 4.3583694 7.4668107 -4.077972 -10.364128 -0.6664701 -5.704627 -6.856741 -2.0596507 -9.624219 15.1158285 4.8097773 -5.002803 -1.0525795 -4.978201 5.5615077 4.214899 2.6558154 -1.9034 -3.5166242 9.609822 12.015455 -11.346449 -11.343929 6.678375 -1.3347903 -5.985859 4.598949 6.5540185 2.6025412 -3.1393046 2.1967556 3.5032854 7.6150746 10.3917675 6.6034746 5.4113426 -6.5234594 -2.798081 -0.1027492 5.219319 2.5173488 2.5168986 -0.9889232 -2.660898 -2.1779306 2.37266 6.7789307 -1.1617951 0.32230812 7.7990108 4.226118 4.4354057 6.8772364 4.241778 -2.1131024 -0.9052159 0.55761933 4.274355 4.6112657 -6.479708 -3.0196347 2.690102 2.250245 2.4961016 1.477265 -5.489828 1.2135214 -8.46468 -0.22524631 -4.0601296 3.5492787 -7.9569845 6.77278 0.32420796 2.4442985 -7.978024 -2.866915 5.42078 4.3325124 4.1086926 0.42746168 -1.7667148 -0.38289803 1.9319086 0.74580073 -2.3819757 -0.1658797 -0.38364482 -4.8886056 -1.4342616 0.49753344 -7.2142177 0.18914391 10.448772 4.050466 -0.42894533 3.1754034 -3.5570104 2.9367328 7.311012 -3.092081 3.591015 -0.47023445 -0.8966709 -5.1774426 -2.5920222 1.5520515 0.18585108 1.2201043 3.0704153 3.4887552 7.434624 -3.1440258 -2.0691462 -0.43280795 2.0892336 5.3554835 8.826853 -4.186774 -2.2691119 -1.1309279 -6.2722845 -3.0133262 -7.6698017 1.3135504 -0.18884854 3.041101 5.671175 -2.039227 -0.41241187 0.8075513 3.691471 -3.401397 11.584489 -3.6660159 7.635745 -6.3573585 -4.710235 -10.731473 -1.3094559 -1.5462694 4.5832973 3.658253	Ala-Val-Asp-Pro is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-proline.
493587	0.23400529 6.560421 0.9730159 1.1020367 0.8192399 -11.203937 0.66725874 1.2276953 5.2554226 2.9923084 0.6196966 -3.9988868 -5.004835 4.69915 1.5623413 -0.7111547 2.7047641 -2.9135728 -13.25679 7.319708 -4.1820664 -7.857266 -6.9700565 -2.151086 -5.732493 1.8363303 -0.24418966 3.0280817 0.07826068 -2.3537235 0.50363886 0.5304724 2.3989983 5.09583 9.507207 0.11703394 -2.2694762 4.87293 0.03726571 -0.97871065 -6.4930954 2.4613414 -1.5623852 -0.25828084 -3.8072028 0.7454557 0.40038064 2.1720264 -1.00457 8.119332 4.278136 -1.7564769 4.2716384 0.8400211 7.175525 -0.02280499 -1.9031073 3.3864548 -3.421086 -3.188487 1.7689209 -4.0314627 2.4233406 5.2063293 -2.6124415 0.23103955 1.0156037 2.5031173 -0.062260628 -2.6595125 0.65521145 4.364792 -6.6509123 2.3699424 1.0840397 -2.1876926 -7.835435 6.118873 -0.6856513 1.5900917 -3.2118597 -4.04052 -2.62397 1.0389177 1.0274653 -1.0124239 6.095721 1.2608861 4.738315 -2.5049398 -0.874075 -0.8491241 0.2704902 0.6214373 -1.8188021 -1.7036135 5.7830653 0.44366747 1.3229525 -1.1445413 6.3143406 1.5383723 -7.1954994 -0.65277064 3.7673044 0.47015435 0.7304886 1.3834729 2.1281264 3.1010723 -4.619764 1.179767 1.560551 -0.80004174 8.114356 -4.5565276 -1.4706031 1.0659217 4.8068533 3.8759851 5.0905337 1.1694812 -10.141421 -0.2757833 2.113681 -8.095098 8.495269 4.398839 -5.9638686 4.622009 1.5827626 2.3783844 -5.9661098 7.804042 12.269776 1.0331037 5.5891485 -1.1792864 7.8116136 6.4405 -2.747481 0.27606946 1.4983461 2.5951676 11.614628 -3.8813825 -4.597504 9.9927 -7.395416 2.5317469 6.651461 1.746888 -6.11402 0.82375145 -1.3008643 4.607692 10.247198 6.0178976 9.337651 -3.1832547 -7.1397157 0.6273747 -6.2952504 -0.3644999 2.690224 -2.601529 14.852634 2.835983 -4.6038284 -0.7734293 4.4433784 6.076378 5.0455847 -2.549338 -1.4164578 0.12770528 7.67541 4.6942997 0.5980967 -0.30887187 -5.317622 0.5896046 -4.769661 -1.1773803 2.9630992 -1.201641 3.4242136 -5.1986427 1.9434038 -1.5284734 3.7078476 3.8348846 2.126504 1.7172638 -1.133081 5.077719 1.5325649 0.12996835 -1.210715 0.12018648 -1.6199996 -2.121118 4.977653 5.9685693 4.0019097 0.6085611 -1.6283555 0.97014683 1.2876049 5.59688 1.6429949 0.02647221 -3.9302826 -1.1247958 -1.9881684 3.6727688 -1.0485436 2.1198692 4.1001825 -2.9020739 -3.0675478 -2.8194852 0.2758811 5.596096 -2.0682893 -6.2015195 -5.6405954 0.09771634 1.4373927 1.1705637 -0.14947723 2.3275225 0.49820733 2.3539233 -2.1604717 0.018514447 6.330258 -1.149552 -5.564709 -2.9034708 -1.7516681 -1.2655205 -0.951072 -0.34819478 4.8413763 0.4932806 -1.0854452 -3.4388688 0.4153143 -1.3398379 1.9831141 1.2132368 -2.8042643 3.2911406 3.4179513 4.922361 -0.47674638 -8.663006 -2.5698423 2.147754 -4.077151 -2.5102243 1.1055682 -0.47755045 2.5613122 -3.0518153 5.102546 1.2669343 3.4528656 -1.3075734 0.048534438 1.9793957 1.3691403 -3.2745495 7.7262316 7.565801 -0.7584436 -5.7329 2.1980975 3.089335 2.9230826 -3.5216634 -0.5501344 -0.4728967 3.9087732 -6.1659646 -1.5492826 -2.045934 4.7168093 0.61741245 1.82963 -5.1247625 7.385273 -1.3034426 1.6593263 -6.3329725 -1.6734816 0.14620447 3.9847124 2.9670994	Alpha-D-galactosamine 1-phosphate is a D-galactosamine 1-phosphate in which the anomeric centre has alpha configuration. It is a tautomer of an alpha-D-galactosamine 1-phosphate zwitterion.
637797	-0.16179493 3.4259548 -1.2847092 -2.3283632 0.49898332 -5.096787 -5.343253 1.2445742 -3.315384 1.1482924 5.8896422 -3.8896062 2.2291021 2.3884294 1.6349704 -0.38206568 1.4323204 0.68532544 -6.3893194 3.4423168 -2.9315243 -1.9737676 0.7003132 -5.3581147 -0.76945084 -0.2755544 0.96664876 5.965693 -1.6770203 -3.2409084 -1.4056764 -1.4728248 2.4447024 2.6944203 1.8561419 3.7191038 2.8653667 1.3360441 1.0783672 0.8351492 -1.6181307 0.5949303 1.1917901 -2.7780201 -1.3915642 -0.9150414 3.4470086 -2.9469912 -1.4065721 0.6254616 3.570934 1.4137522 1.0513898 1.4343284 -0.5712306 0.2768426 -2.8564553 -0.68193555 -1.1108385 -0.17955151 -0.3919944 1.0113188 -0.10082329 2.0156481 -1.3299142 1.9555349 0.24535468 0.9170979 0.46004978 -0.7641016 2.1185703 2.2013133 -1.3506631 -0.13862497 -1.774326 -1.3955739 -3.2333705 3.632668 4.39317 4.89849 0.9573816 -2.4122417 0.13557085 0.22057992 -0.8240155 -1.52874 -2.7458389 -0.41342106 3.8274422 -1.0678365 -0.3620702 -3.6879358 1.3500797 1.762855 -0.015907645 -0.0076377466 -0.7064857 -0.93001163 -5.304538 0.38779038 0.6173339 -1.6646597 -3.1221497 -1.6283517 0.78194404 1.4710909 -0.42435646 -1.9825777 1.2546849 1.047881 -0.801058 -2.981241 -3.4101157 -3.6372 2.8710895 -1.8227001 1.5016615 3.5728385 0.06770724 3.357934 1.584284 -2.52777 -0.76454055 -1.6893799 3.6360953 -3.174171 2.5984862 3.4495132 -1.0660733 0.54910797 1.685816 -1.012279 -5.221785 1.4886762 3.1778424 2.0481508 -0.9075952 -3.1726778 2.6861916 2.7205393 0.72242224 1.1322513 0.5815249 1.0206563 4.645264 -6.470283 -2.805739 2.4104517 -2.6464646 -0.022655949 2.9984908 -2.6302018 -4.435079 1.0464643 0.96858025 0.03242454 1.5379455 -0.048560716 1.2822382 -3.3993914 -1.4165049 0.006226301 -0.7548503 -1.4968271 3.1783972 -1.432488 6.0523896 3.8399985 -2.237941 -1.338508 -0.6274191 1.5557085 3.021607 -0.08010186 1.0344064 -1.5198711 3.6614177 -1.4317487 -3.2280645 -0.22899814 4.09322 -1.399527 -4.5685973 -1.4191058 2.3506 0.78562766 -5.1337223 0.2872194 -1.8413732 -0.5889966 5.8138494 0.466234 0.9237008 -1.0263622 -1.2148886 0.6724418 4.5778418 -1.216184 0.60334194 -0.5801203 0.7554064 -3.8280602 1.402451 1.342014 0.5094346 -0.15185383 0.7774652 -2.3778539 4.081741 -0.12649834 -1.6763479 4.1724463 3.0404625 -0.553062 4.1949587 0.093876086 -1.6310545 -1.2567774 -0.15103146 -1.414181 1.8161933 -2.4821517 -5.4987984 -0.17625234 -2.8482192 1.9117402 1.3248283 -1.1299454 1.0932677 -0.42040443 2.1119142 5.360809 1.1539783 -1.1426908 -1.931173 -1.1229405 -0.6673885 -0.35036483 -2.3840423 -0.29127318 -0.7016408 -2.349677 -0.69648623 1.1110449 -0.94096935 -0.7249824 0.9067193 0.59626967 -3.4393208 1.092815 1.6419684 3.1007173 0.8225744 -0.6281806 -2.4508822 -1.5064054 3.5241644 -0.9821652 -0.13569796 -3.7170486 -0.28549963 -1.8689445 -3.2925274 0.7481543 -4.0682864 0.08379862 1.6136236 -0.04283707 0.66687167 0.8918036 0.4492346 -1.8046501 0.90505064 4.202214 3.1779616 -1.2353535 1.0505818 3.870588 -0.7259057 -0.16102457 -5.3876143 -1.607415 -1.1767055 3.394972 0.056145146 0.046632662 2.6011047 -0.96567976 1.6868154 0.8142636 0.8148806 0.9839161 1.5213907 -1.7900363 1.3291448 -1.128555 1.0468204 1.2775714 1.6461079 2.4607208	4-chlorocinnamic acid is an organochlorine compound comprising trans-cinnamic acid having a chloro substituent at the 4-position on the phenyl ring. It derives from a trans-cinnamic acid.
90657848	-2.4380424 3.3390565 -1.9926071 -2.7906055 0.5586642 -7.8188834 -5.7430296 3.717817 -1.601913 1.3066831 7.1283937 -8.251329 0.57231086 10.312815 5.8607163 -1.4511931 3.3848333 0.56007075 -10.300991 3.8539526 -4.745638 -5.3200936 0.7098219 -5.4631677 1.6954198 -0.2772794 -2.0807695 6.117997 -3.2539878 -3.3919675 -1.6282365 -0.73769534 4.2361746 2.9094975 0.04641296 5.157397 0.04921781 1.7305574 1.0818964 -0.8890394 -1.240583 0.790467 -0.46972856 -6.465932 2.195013 -1.2075733 8.688942 -3.713193 1.0696461 5.8070407 6.235186 0.5045669 2.376915 4.513434 -2.0099568 1.1953787 -6.2468224 -5.1392446 -3.0187395 0.25541368 -3.3804934 -2.1238945 -2.4266107 -1.2297478 -0.40585542 0.83754295 1.5847514 2.1986525 -2.558011 4.366101 4.166108 -1.1722214 0.009401459 0.45171317 -3.0781646 -4.0021496 -6.131176 9.631242 8.224528 7.063278 1.5571854 -5.2496996 1.0553815 -0.4535147 0.6966337 -0.65055996 0.51139086 -1.5313716 9.047648 -4.1467752 -1.3557205 -7.498925 -1.3818501 -1.4631038 1.6634616 0.62216836 1.2418667 -0.13307491 -5.6367917 1.3257931 -1.5453004 -6.7121572 -6.850093 -2.8513224 5.5544224 0.79738677 -0.24617828 -3.1298542 2.8601706 -1.0182983 -4.6902366 -2.3102648 -2.377251 -1.0731959 7.9471674 -3.4470613 1.4564698 -2.236874 3.1550415 7.242922 4.188865 -0.568006 -5.507806 -3.3224914 8.240362 -5.502469 3.490888 6.618109 -2.850588 0.8987763 2.8934753 1.1905128 -7.388403 -0.5146014 9.725486 6.2347927 -2.0329413 -5.420497 3.3125389 6.941099 -2.6182146 -1.9109015 -2.220728 5.0828123 10.565581 -6.288975 -1.5574484 0.98141575 -5.8587193 -0.19234517 9.687989 -4.063968 -13.357512 2.1509178 -3.5777488 1.604496 5.363018 0.44022164 -1.3723708 -7.426888 -0.5557948 0.23388125 -2.2000387 -2.5532866 10.115235 -3.0841944 9.918558 3.3788543 -1.7121497 -4.2033463 0.03674643 1.4155453 6.481532 -3.161185 2.0428069 -2.0238597 5.3083224 -0.008128246 -3.2960315 3.1990318 4.6185417 -2.4202244 -8.820081 -3.2731695 2.2161086 -1.1567273 -6.1837893 4.1211867 -0.56025505 0.51359487 5.5847635 -1.4614484 0.45552468 0.9856764 -7.6017447 -1.9197174 4.135537 -1.8008649 -2.51629 -2.4450903 0.81018734 -9.347046 1.5467042 2.6095831 -0.70093095 0.37224925 -0.79815054 -2.6248555 5.3412113 1.5932962 -1.7413815 7.305593 1.3982694 0.92969817 4.5540457 0.84892124 -1.0967692 4.89705 -1.0765985 -3.7587173 1.3378117 -9.140465 -6.133215 -3.0237122 -5.6192784 0.040681414 8.486964 -4.3766594 2.0960107 -6.3560557 2.8136742 9.1411495 4.3755484 -2.0694537 -4.443586 -1.6054937 -2.957389 1.1154697 1.6389662 -2.3919988 0.79462963 -7.2251906 -6.0237975 0.52590746 1.8043602 -3.0625074 4.795547 -0.10569784 -3.2917185 1.8543941 1.6931434 6.0393744 4.3217716 0.6528078 -4.0819516 -0.94101495 3.3002722 -4.4582577 0.8387063 -7.7067866 0.6101966 -4.646306 -5.407144 5.3675065 -7.9559026 -0.62156093 -1.1657099 0.69113696 0.52701557 4.9073753 3.668437 -1.8736131 -0.31611234 10.876332 10.050146 -1.6061162 5.011025 5.06725 2.2281282 -0.46169922 -8.017199 -7.7620792 -4.0289507 7.3447366 5.68772 -4.607644 3.1580257 -0.5170663 6.9361453 2.522667 0.5237701 1.4077286 6.0921454 -2.9240825 3.4155288 -3.8198159 2.4746165 -1.6829635 1.7619643 3.9356258	Pelargonidin(1-) is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of pelargonidin; major species at pH 7.3. It is a conjugate base of a pelargonidin.
9548609	2.1092107 9.798157 0.82044166 -5.8740244 -3.3868885 -7.366019 -6.0275717 3.3074462 -7.969709 5.7515936 8.82129 -7.6081295 2.4626257 3.0420108 1.9026132 -2.7190757 3.1951082 4.0333405 -14.18555 3.545008 -4.8180404 -4.842872 -0.5416074 -10.341815 -6.1553035 6.713375 3.8384807 11.346241 -6.1858983 -7.216568 0.20722371 -5.622684 -3.006473 6.481368 11.429001 7.8623443 -1.1832701 8.419391 -3.3153708 5.853319 -0.28288504 -6.520469 -1.1393067 -1.1317557 -9.66192 2.312084 -0.6791613 2.925986 -2.8558218 5.7854114 7.5446854 5.0411606 6.6413193 5.9334383 3.291074 -4.324741 0.1316661 2.291493 0.4678495 -5.8675275 0.100168884 -10.944722 1.5907924 11.191764 2.0228264 -0.10595094 3.4565363 -0.52020717 3.0051997 -6.380254 4.466523 1.8754674 -6.038587 2.2565074 -2.190788 3.208225 -4.8464985 7.1235876 3.654365 2.4527538 -5.440314 -0.8028709 3.239496 8.622563 2.0942428 -3.6271875 0.032620557 0.81289625 11.302894 -6.140971 2.2662048 1.014244 6.3832607 -1.7601106 0.13084766 2.987145 -0.74851304 0.86989737 -0.08952358 3.0417833 5.52399 0.72853416 -6.61699 -4.138824 -4.4188943 3.3668184 -3.3686194 3.995678 3.198736 6.162889 -5.81363 -0.8934932 -11.166555 -4.6504846 -0.23562884 0.25373486 -7.2602463 6.773586 5.8260317 10.057855 10.632293 2.7048972 -0.9127453 2.0035982 6.81332 -14.460446 8.689972 13.248562 -5.980412 7.045998 10.246716 -3.983258 -4.6484194 1.3220651 8.42711 -5.9767575 1.5062315 0.52401197 13.567471 1.5431304 -3.3353305 0.7350172 2.391106 6.716819 9.358523 -15.290643 -3.5158706 7.5081477 -7.3782682 -0.15177539 -0.7694053 -2.8684633 -11.921276 4.0257382 -1.2353938 1.2919408 1.9732676 10.042102 13.459276 -2.9444225 -10.201253 6.02884 -0.5807716 -6.516589 7.127814 1.2151283 5.568846 6.5605235 -2.6125374 6.055819 -0.20425862 10.575816 -0.56120026 0.5335326 -3.2833695 2.328574 13.390131 6.002738 -7.0016913 -9.049976 0.066314876 1.0940242 -8.744882 1.3952266 7.6859193 3.6717737 -3.8621178 -2.195602 5.8954244 7.7485385 3.4912095 11.541111 0.4142325 -3.9925826 3.5288548 5.3665648 5.574298 3.903164 4.744332 0.47165406 -0.23928729 2.2300692 2.7211556 0.16051127 4.639192 -4.028161 -0.1713218 -4.489021 4.66665 -1.9102885 0.3887354 1.7733968 5.7878675 -7.471009 2.7145562 -1.3012477 -1.6641035 -4.786962 7.410495 -4.5586224 -2.9501898 6.863459 -3.2449825 5.4798927 -15.18375 3.3381853 -7.809281 1.6886656 -5.310469 7.550634 3.3523784 1.6805623 -0.96370006 -4.141617 4.5894284 -3.712523 8.253336 -2.5476556 -8.230492 -6.6231446 -2.9967678 -2.3092635 2.6398966 -4.2841916 4.764709 4.2499495 -3.880075 -2.1755865 -5.2137246 9.043597 8.707036 1.850466 -0.6000653 5.4425993 2.6655238 -5.7724924 9.486435 -2.5038774 -7.8302045 -3.033774 5.094475 -5.181306 -3.575362 -4.270279 2.6094177 3.7464533 7.760827 -3.5077665 8.02528 -4.3862886 -2.601846 -2.2636251 -2.2510517 1.3818041 2.6126857 12.541897 -1.8525431 -0.1324226 6.3612347 -3.919876 -6.7349114 5.52951 -1.4141654 2.7315836 9.47278 5.0762606 -1.5396689 -2.0323236 8.871826 6.893402 5.8578873 0.96801335 7.101265 -4.926559 1.2913704 -3.7862523 1.0232192 1.6759878 2.7276938 2.081761	(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid is a hydroxy monocarboxylic acid consisting of icosa-5,9,14-trienoic acid having three hydroxy groups placed at the 8-, 11- and 12-positions. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate.
56927907	2.1799555 7.595372 -2.8395681 -3.1971455 1.9456563 -7.141366 -8.229688 5.225248 1.0896349 6.4042835 4.1928883 -7.709485 -1.4143752 7.7668214 2.5832753 -2.009641 3.1621392 -0.60238767 -11.231127 5.445886 -7.473928 -4.561008 -8.680863 -3.7897305 -5.181255 1.1366824 -0.6217947 6.646688 0.13635331 -5.2485094 2.30851 2.8289871 2.4687157 6.2109547 7.82347 0.97692865 0.64883673 4.033221 3.5867686 -2.8922164 -3.3819985 2.726918 2.0891776 -0.2864993 -3.8249714 -1.9671916 3.4928339 -1.2770766 -0.021503512 4.359749 5.7982206 -2.1720786 4.460533 2.971807 2.908457 1.0694981 -0.35442814 -1.2512137 -4.487538 -3.5959046 2.940562 -2.53427 2.5482523 3.6833234 -5.4200573 -0.32675117 0.1667501 3.6434045 0.27182686 2.6199641 -0.8888753 2.2598805 -7.3071856 -1.740184 -1.4983021 -0.2633714 -3.4045415 6.2230406 4.2105722 4.806942 -3.3075726 -4.0615926 2.1998663 5.73229 0.9261956 -3.0152757 2.985694 0.013655335 6.138288 -5.9619923 -0.9864556 -3.408537 -0.1952758 1.1902535 -2.0459142 1.1051568 -1.5428767 -1.6244093 -2.8189454 -1.1282927 -0.30246538 -3.5013747 -7.200261 0.35628393 5.9683456 -0.7800121 0.34607384 -2.447124 -2.9725296 6.841687 -4.9895587 -1.7184019 -1.6064411 -2.5087295 8.623995 -5.7740254 3.1495125 3.653632 7.3971357 6.020962 4.948052 -2.5934246 -9.249809 -1.1390034 8.101873 -5.402673 15.190347 3.6255105 -3.218206 5.8360653 4.490465 3.3141758 -9.605396 7.194627 11.817244 1.560374 1.7572201 0.31330934 7.678353 7.654183 0.6637383 -3.4401188 1.7077254 6.495093 5.768205 -3.4399433 -5.192751 8.892953 -9.7004795 1.4331567 5.5870748 -0.6047966 -9.739995 0.5404323 -1.4274653 -1.2830595 8.871963 4.2416434 4.7434697 -5.855608 -4.0297213 -3.1105971 -9.913291 -3.7312627 -0.40424022 -8.10192 13.225535 4.353047 -2.8083012 -2.7486875 -1.2632047 -3.950039 7.731948 -3.2948737 3.1360042 -2.3664956 0.73703665 0.50932276 1.4499563 2.9058754 2.1867573 0.2041178 0.53235364 -2.0100942 8.049441 -1.8169396 -2.4836347 -0.78255045 -0.10430428 -1.8572372 10.698975 -1.0571877 -0.8221431 -2.7381036 -3.5399964 0.6326773 -1.5169991 -3.263795 1.3986758 0.1445492 4.1804795 -4.3159194 3.0172992 5.5782204 0.5865711 4.355645 2.8252094 -4.251156 6.093771 4.507988 0.47003818 5.8705554 2.1434915 6.7147913 3.322653 6.62223 1.1442664 0.8193932 -3.2359147 -2.6882176 2.620321 -13.524145 -5.266945 -0.24036503 -4.9306307 -3.853408 0.23069581 -5.444033 1.516859 -1.6881502 -2.8711803 3.3690994 0.70858 -2.5744798 -0.2457619 4.13953 4.8132167 0.5648449 1.8223157 -2.1262023 -0.29444352 -6.9114437 -5.124915 0.5756236 -1.4716464 -2.1625311 1.7405183 -0.7137266 -3.5723116 -3.6426406 5.0159774 3.4260375 4.399562 1.2276483 -0.41109866 4.8746643 3.5218396 -8.912591 -0.054509252 -3.6416042 -4.6610885 -1.3813133 -5.093431 4.330611 -4.8937726 -1.5917455 -0.3191867 0.98756325 1.5560925 3.4906387 -0.48482364 3.178017 2.19403 1.0065217 10.472024 -4.8590674 3.3280482 -2.8922975 -2.221929 -0.2947661 -1.4146905 -4.3263693 2.43439 1.9121706 1.1127937 -5.720268 -2.278561 -2.3465264 0.9650034 -3.8059607 1.7561698 -2.7825058 7.1035786 -3.4951098 -1.3415234 -7.517815 1.4134374 0.629217 -2.7893124 1.7252563	Abacavir 5'-carboxylic acid is a monocarboxylic acid oxidation product of abacavir, in which the C-5' hydroxymethyl group has been oxidised to a carboxy group. One of the two major metabolites of abacavir in humans (the other is the 5'-glucuronide, CHEBI:64189). It has a role as a metabolite. It derives from an abacavir.
8133	0.7397155 1.721765 1.249723 -2.0923514 1.1125441 0.5351952 -1.136137 0.6871502 -1.9541628 1.6334819 2.0507374 -2.5019982 -0.76451284 0.36304832 -0.44925204 -1.5718172 0.04477893 0.5359034 -3.080374 0.38948983 -2.1198964 -1.4499481 -0.40073442 -3.692677 -1.2080045 1.3041344 -0.042957418 3.411355 -1.9553008 -1.9386986 0.30930752 -1.0175086 -0.8198438 2.082614 2.8104737 1.199018 -1.0454823 4.9126897 -1.4405694 0.75422335 -1.4678131 -2.2162347 0.049211815 -0.9829404 -2.6085737 0.43917388 0.5044268 0.46174705 0.80165946 2.9276552 1.5191759 0.039909855 1.3184714 0.3999858 0.1928226 -1.6444991 0.7996982 -0.77356154 -0.2974694 -1.7442176 -1.0023344 -2.542231 1.3632166 3.533133 1.8232443 0.046629533 0.17389958 -2.1942098 0.712438 0.13231406 0.047006104 -0.18459946 -1.2320033 1.4424156 -0.95575094 0.6020517 -0.54672146 3.3191366 0.043324605 -0.4346841 -1.6636429 -0.6340556 -0.11779426 0.5651672 0.19205862 -0.11068234 0.8277922 1.2322898 5.4929447 -1.2408139 -0.06895875 1.2213366 1.1037997 -0.6775521 -0.20515484 -0.30069253 0.57712084 -0.48651809 2.171445 2.0056045 1.5113354 1.3649096 -1.4699984 -0.6975832 -2.1882744 1.5944623 1.4170531 0.19101794 0.39854604 3.7798028 -2.9681916 0.7526618 -2.9674006 -0.61691844 1.2504519 -0.45800135 -0.6775294 1.045723 0.7405894 3.2735124 3.3650205 0.99046063 -2.8070886 -0.2379476 0.70437145 -5.020277 3.8431628 2.4423928 -0.212525 2.5391777 3.8427684 -2.576675 -2.1921427 3.078153 2.5386467 1.2595404 0.6909049 0.8724837 4.901826 1.4376891 -3.0057964 1.1450621 -0.30614573 1.0273497 3.4645774 -4.2267213 -1.825014 4.0913625 -2.800198 1.705931 1.403215 0.8697846 -1.2698582 0.7330938 -1.8706023 1.6749983 2.4831688 3.5249302 4.8248677 -0.72729623 -3.5830512 -0.48760217 -2.7545843 -1.99263 3.0567434 -0.13761899 2.594112 2.127894 -2.253168 2.8279092 2.930191 3.3350458 0.3032596 -0.6622821 -1.111444 -0.62517595 4.5189066 2.3618689 -3.0712671 -3.9757216 -0.5265492 0.1892335 -1.833361 0.074297085 1.6448028 1.1107947 0.3871075 0.70416176 0.78534126 1.2100552 0.6819886 3.7730532 -0.750048 1.2389226 0.049158126 0.33638647 0.051953092 1.5703137 0.9687456 1.0393481 -2.1496775 -0.5063822 1.0528767 2.5961637 0.88552254 -1.1119683 -0.94953245 -0.080865115 -1.0971726 1.4147612 -1.9888821 -1.2677922 0.62645036 -3.22153 -0.33641183 0.46655142 -1.8936116 0.35855657 1.785725 -0.5552621 -0.6325277 1.6625788 -1.6762725 1.929051 -4.9303675 -0.2429362 -1.3061273 0.28374422 -0.54136586 0.12173396 0.30829903 0.49434343 -0.9945067 -1.4369867 -0.062695116 0.5115791 3.4091024 0.43589392 -1.7739313 0.35178307 1.1426703 -0.19843331 1.3055967 -0.9812196 2.0604339 0.4913432 1.473618 -0.52556145 -1.1799515 1.6413968 1.5710877 -0.0060920604 1.1981949 -0.0037275404 0.76159984 -1.3129462 1.4442074 -2.8725255 -1.6441226 -1.3703735 0.6633873 -1.5939815 -0.7058616 -1.7368644 3.6061318 0.09665996 0.75442207 -1.0730481 1.4910032 -0.9178307 -0.8793953 -1.1551511 1.435358 -0.2163798 2.5665562 3.495845 -0.81564987 -2.5181155 1.8335413 -0.1384399 -1.0357732 -0.9828278 -1.2648373 -1.2816857 3.6946378 0.031040847 0.7357309 -1.165661 2.2023425 1.8280284 0.9615482 1.2474552 2.869448 -0.7166878 2.5846672 -3.289583 0.03742168 0.60533154 0.8522609 2.0913274	2-butoxyethanol is a primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a butoxy group. A high-boiling (171℃) colourless liquid, it is used as a solvent for paints and inks, as well as in some dry cleaning solutions. It has a role as a protic solvent. It is a primary alcohol and an ether.
13833982	1.760945 3.2091322 1.3447654 -4.921277 -0.19981368 -3.2049928 -3.014792 2.3390257 -4.441373 3.4539678 5.2651043 -5.172608 2.4618883 -0.5420491 -0.625185 -3.1957133 1.7487592 4.1891418 -7.0091357 0.45681435 -1.8453705 -1.6171194 1.1894354 -8.192838 -2.4318705 3.6556263 0.2790932 7.24085 -3.994009 -4.2893906 0.60875654 -3.6735373 -1.1076121 4.822675 6.1124854 4.5457788 -3.2083397 8.977796 -0.5171281 4.88671 -0.19221407 -5.3564253 -0.69560754 -2.2016685 -6.3292537 -0.00925082 -1.3558512 1.7976847 -0.47671032 4.3141413 5.1530466 2.3458295 4.688867 4.484749 2.3244562 -4.4691434 0.6085943 -1.5937597 -0.034373358 -2.9614375 -1.237011 -7.2037215 -0.44362378 9.450934 3.5575607 0.21167764 -0.027568437 -0.7814752 3.8347905 -2.4004912 0.48542336 -0.7866883 -3.7581484 3.456533 -1.3109937 0.44799003 -2.1939921 5.482205 1.9149632 1.689714 -4.501208 -0.9904306 0.19145995 5.9680467 1.8263689 -0.28360897 0.5799048 0.84229004 8.5524 -5.00752 1.5467905 4.644296 5.403447 -0.4270249 0.24776438 -0.51577234 1.3317529 0.2625687 4.2926493 3.5133576 3.0880327 1.6305429 -3.970736 -1.0898012 -6.053559 4.6184373 1.1084563 -1.2589016 2.8368452 6.5291424 -3.4623256 2.7577353 -7.3101587 -1.7403451 -0.17235631 0.5462516 -1.8047757 3.3404348 4.1451945 5.931848 8.898562 1.7858369 -1.5337346 -0.17485933 4.038113 -12.201378 5.5448003 7.3839793 -0.08051449 6.02163 8.229095 -5.2403574 -3.4426584 3.5360944 5.1002502 -1.9391834 2.7756085 2.4660864 9.479642 1.985164 -4.8213005 0.8973248 -0.5543096 2.6260095 7.2720785 -11.242172 -3.6998897 7.0123587 -6.478232 0.99727374 0.6704673 -0.30886164 -6.371458 2.730823 -2.881937 2.3142593 3.0401835 6.94357 11.158348 -1.8859043 -8.923766 2.390308 -3.198364 -5.0253487 5.830023 0.24594994 3.949345 7.9533377 -4.5636373 5.2132154 3.4235373 6.511036 -1.1746916 2.2384725 -1.2532284 -0.12449519 9.332609 3.825769 -7.657471 -7.6872134 1.4124929 1.271126 -2.9241297 1.0607746 5.3821692 2.5256605 -3.1171467 0.6652313 3.4845068 6.028377 0.7628219 8.771167 -0.73715293 -1.3712468 0.44226792 1.2738941 3.045657 4.192164 3.9703038 1.8503227 -3.7883284 0.503053 2.560835 2.33104 1.1090615 -4.5164657 0.86857283 0.30526072 0.97117543 0.971817 -3.7564383 0.40903944 3.8420157 -7.4486027 1.5011119 -1.8079301 -3.7666366 -2.1799183 6.0677567 -2.3163521 -2.0632434 5.3766527 -4.15346 3.9500175 -12.711798 2.4829717 -3.3525405 0.37229323 -4.434781 3.9341276 2.007608 1.7531567 -3.3438363 -4.156928 1.1658666 1.2412103 7.5783577 -1.0160215 -3.8730965 -1.0732164 -1.3903667 -1.0565733 2.1786287 -1.5745518 0.51596564 2.2380464 1.4404156 -1.1113257 -3.3288782 6.3130403 4.5275173 -1.1132658 -1.0761538 0.4951035 2.2433085 -2.2597423 5.047725 -4.360582 -4.859797 -3.6249654 1.4881186 -4.388052 -1.8588182 -2.5208158 3.7121742 0.5816064 0.9148616 -3.9126348 5.3899484 -2.0763488 -3.7412553 -3.3818276 1.5942112 2.4782248 -0.18322244 7.6486583 -2.1204545 -1.6446749 5.587932 -3.3600938 -5.921575 1.2233377 -3.323538 -0.7210392 6.086019 3.8961887 2.1209307 -2.3947973 5.036385 4.2443423 5.975169 1.9798149 4.76429 -0.782198 2.7454758 -3.9734418 3.6428108 0.059367493 1.9590267 4.1444516	Methyl cis-10-pentadecenoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of cis-10-pentadecenoic acid with the hydroxy group of methanol. It has a role as an algal metabolite. It derives from a cis-10-pentadecenoic acid.
86290107	1.0999622 5.404902 -3.887011 -2.5274043 0.72751313 -2.494893 -7.270519 1.9460614 -4.1175494 2.7151003 3.9829516 -5.368795 0.9532588 3.709063 0.07689166 -1.8041723 2.433382 1.5090423 -6.1677594 3.4950123 -3.701134 0.70490164 -2.6939983 -4.3146605 -1.7080032 0.20109855 -1.5164837 4.519415 -2.3677802 -3.7955606 -0.5183477 0.45233873 2.6880417 4.810864 1.1923096 1.4925306 0.899981 0.7105587 1.0692528 -0.47926667 -3.5823946 0.16605888 2.1967795 -0.25832963 -4.1327386 -0.975595 5.0267735 -4.4038773 -1.71339 -0.8663081 2.685222 0.022817343 2.6802146 2.0544748 -0.9225954 1.7257493 -1.8974943 -2.786197 -4.1124754 -2.0749018 0.83990514 -1.1222016 0.39046055 3.9329169 -2.4284277 1.7250013 -0.23061508 1.1052397 -1.4850564 1.9812622 0.19073007 3.2210128 -3.0355644 -2.7529035 -1.3252555 -0.85281956 -1.5405247 3.3590338 5.558763 5.8193717 0.08129041 -4.064826 0.065323055 3.8586733 0.14526325 -0.67837197 1.732899 0.75669694 6.8193994 -3.1438155 -2.254559 -3.173208 -2.0513854 1.198386 -2.1445847 2.8951874 -1.5457793 -1.3253247 -3.6645465 1.0781283 1.4084464 -3.210347 -4.238389 -1.7665731 3.5554006 -0.15956108 1.2280269 -1.7933153 -1.446522 4.8545136 -1.8517596 -1.897928 -3.592559 -2.5173078 4.9736004 -2.5959685 2.9248657 1.4621823 1.15523 3.8805935 1.208867 -3.6350448 -4.745033 0.5565221 4.5464807 -4.4661074 6.6578817 4.7145586 2.7161202 2.6635156 3.8439832 -1.1251082 -6.9000463 4.665757 5.721279 0.31856504 0.7064144 -1.7062682 3.6629293 2.7329745 -0.560071 -0.23934072 2.3318295 2.4639666 5.4793053 -4.030748 -3.939348 6.0295973 -6.131831 0.88092786 4.5392547 -1.9567196 -3.1535037 -0.8859337 -1.290747 -1.3263004 3.34085 1.5492833 1.535651 -4.5739446 -1.3248081 -1.4246581 -6.8090672 -1.3179063 0.965165 -5.804003 9.76902 2.6391973 -0.7728928 -1.6784174 -2.7218542 -1.486583 6.0455127 -1.7485659 2.8797812 -2.6906214 2.0090282 0.031984802 -3.617891 -0.2951279 4.029521 -0.24521275 -2.048068 -1.8671817 4.7939935 0.12323181 -3.020876 2.382785 -1.0108916 -0.066698775 10.252513 0.07559784 1.175563 -2.241999 -3.9806063 -0.50809544 0.67216015 -1.0822877 0.5852688 -1.1635016 2.6545503 -5.8466406 1.4341173 1.4699166 0.8363128 2.5893636 1.2006469 -1.2589453 3.360302 2.7387042 0.20015867 4.568418 4.0567365 2.9278722 5.3501873 2.7243898 -1.3190536 0.44604695 -2.0689526 0.6017349 4.6124835 -8.470239 -3.8384917 -2.845329 -5.2086844 -0.18379252 2.893849 -6.4654627 -1.3092222 -1.9750358 -0.4712579 2.9969492 0.69684964 -1.0990738 0.4285303 3.5030375 -0.07129467 0.85712224 1.0466254 1.01046 1.8665218 -6.291427 -3.5860388 1.2949357 -2.5951495 -2.395663 4.3371053 1.7750103 -3.0015285 1.4799002 4.2903843 3.296574 3.4604826 -0.06311728 -3.2223816 2.1114004 3.7824938 -3.5947993 0.51113164 -6.4404035 -0.81806976 -1.8799772 -4.892702 2.4785259 -3.676233 -2.2483447 -1.8334899 2.0871491 2.4896722 3.2894626 -1.3687764 0.30749667 1.2721188 5.3526344 6.954286 -5.6276035 0.93169904 2.5108755 -3.5391428 -1.0440584 -4.509011 -4.977988 -3.014247 2.3772578 2.218747 -2.188916 2.275196 -0.26423857 0.6740623 -2.1277876 2.9848871 -1.1573471 3.7625985 -2.5437775 2.491037 -3.265002 1.5565107 2.9593318 0.2935726 1.7218348	Thiacloprid-amide is a monochloropyridine that is 2-chloropyridine substituted by a [2-(carbamoylimino)-1,3-thiazolidin-3-yl]methyl group at position 5. It is a metabolite of the insecticide thiacloprid. It has a role as a marine xenobiotic metabolite. It is a member of thiazolidines, a monochloropyridine and a member of ureas.
452707	-1.6953869 8.531874 -1.5623472 -6.5394464 -0.826308 -21.226871 -4.1424165 5.421747 6.8231683 3.7900345 11.857184 -11.889983 0.53890914 14.895758 13.844078 1.8179431 13.359528 -0.14354897 -27.492294 10.678552 -6.0244365 -16.976398 -0.18961328 -10.67453 -0.4264319 -2.176945 1.8481011 17.03425 -4.617528 -6.633758 -0.70427126 -4.824197 7.1787314 11.427809 7.181281 4.761897 -0.093452275 8.43517 3.6514413 -1.351638 -8.327324 5.593008 -2.9433007 -12.392992 2.2342536 -3.471497 10.233363 -1.7528232 2.8248115 22.029692 12.748405 -1.2104092 7.6355467 7.02139 5.809601 4.096166 -15.284099 -1.41059 -4.636906 -1.6187012 -1.9777176 -9.557935 -1.949597 5.379271 -4.4154844 -2.7618105 5.7737784 3.6142776 -0.54199517 6.893096 7.035834 -0.31887293 -5.781102 5.4432173 -5.335761 -10.720427 -20.099855 17.780575 11.486488 13.63416 -2.5181806 -11.225442 -3.9732692 0.75914836 2.6636462 -4.8955736 -0.06402092 -1.5443064 18.206015 -5.543903 -2.4671571 -8.218078 -1.476003 4.920284 3.3736236 0.49450514 8.950632 0.60825497 -9.175069 -3.5080013 5.369401 -11.960258 -18.224432 -4.364711 9.941509 1.6573256 -3.3546965 -8.848838 2.8893542 -2.3582513 -7.3369894 -1.2752002 -1.425011 1.5531749 16.22953 -8.059305 0.26763082 -0.8076768 6.601024 12.754167 9.0231 -0.75368315 -12.994292 -7.608126 13.394213 -15.803478 14.690378 10.359533 -10.612946 7.209321 2.7329252 3.3263116 -18.17127 5.1987476 22.736864 12.644228 -3.1359475 -7.42302 13.493469 17.234377 -8.849602 -3.6464212 -3.3240695 6.1341014 22.011446 -15.425665 -6.5227785 6.957053 -14.725671 3.8208995 16.261185 -1.1515272 -24.96007 5.9802203 -4.8052244 10.032097 18.465237 6.924271 7.0532055 -11.527928 -13.416397 1.3639021 -3.296495 -5.3990808 12.386583 -8.589615 30.39304 10.728485 -11.096026 -8.415681 2.9107697 8.398387 12.215509 -1.7219683 0.46477157 0.09054359 10.766332 8.923799 -7.1969466 4.6245213 2.9379728 -4.933729 -20.667002 -4.7962227 6.4505663 -6.270835 -8.218379 2.4788613 -0.54634285 5.125452 10.78825 3.2031968 3.8656116 4.0755186 -11.391602 2.184687 10.469636 -3.0080051 -1.9549857 -2.4364958 -1.2677824 -13.733411 7.3947606 11.590007 -1.3664832 -2.205881 1.125988 -0.043390602 8.059016 8.741109 -1.4018263 6.994458 -3.4459848 -5.7439375 2.8545508 2.9053223 -4.622419 4.763055 5.5012984 -6.9493947 3.9086657 -7.6517935 -9.086005 4.4850225 -11.207373 -6.0038133 3.020595 -0.19994949 4.741499 -6.165387 10.025858 13.229566 2.2027593 -2.002199 -7.5909486 4.1087475 2.3751893 0.8951714 -5.510558 -7.844924 -0.07450301 -6.363153 -7.03732 0.9285018 5.970564 -3.312172 3.3750434 -2.4765086 -2.4361324 3.2645886 5.789417 11.875768 0.04558602 2.9463608 -4.072838 3.0062747 0.29764736 -15.270379 1.1736287 -3.7693632 -1.9600799 -10.752805 -6.0487227 1.6122632 -9.645235 -1.3344635 2.3206623 4.547059 5.9051285 4.7671347 6.219249 -4.185255 1.569878 18.498663 16.545717 0.07488637 4.6125164 3.2663565 5.21545 2.11669 -13.4115 -10.302546 -6.3482523 6.9158993 13.2482 -12.915959 4.236561 -4.8965807 12.483836 2.5534048 4.4278574 -0.48810065 16.15908 -1.5655351 3.9190128 -12.952672 5.680631 -8.617317 8.9891815 7.4801707	Gallotannin is a class of hydrolysable tannins obtained by condensation of the carboxy group of gallic acid (and its polymeric derivatives) with the hydroxy groups of a monosaccharide (most commonly glucose). It derives from a gallic acid.
25244796	5.4977665 6.4960046 2.286954 -6.583834 -2.327409 -5.7450175 -5.840021 3.1874251 -9.197753 7.1193886 12.159762 -6.1176763 5.42409 -0.10273839 0.50529265 -5.9100485 4.9639173 4.8498955 -10.600618 2.2620115 -2.376795 -3.8878562 -0.6581923 -9.735969 -4.8010907 4.927719 4.6331625 11.059278 -5.2585306 -7.239643 -1.8962502 -5.9743547 -2.8376346 5.0425878 11.696199 6.642077 0.46069756 8.549206 0.8996468 7.164696 1.1734974 -7.565147 -0.49713925 -1.5503614 -7.6623626 3.9693277 -0.88686603 0.8956071 -3.3767722 2.133113 8.214027 5.091988 5.64983 6.4282103 1.848288 -4.428586 -1.2194237 -0.43118876 1.0950449 -3.4229152 0.7545144 -7.3408966 -1.2138144 9.898335 2.514572 1.4821042 2.3142953 -0.37233335 5.926463 -8.4766445 5.2577486 -0.826853 -5.813022 0.65773755 -2.7830012 1.4571013 -4.4724817 6.4710245 3.3957505 3.677411 -4.246717 -1.1753094 1.1089091 9.6098385 2.1878698 -0.93943864 -3.3637438 0.5987438 8.422342 -5.992218 2.243601 4.8388333 6.5988774 -0.8662615 -2.4873905 -0.32509536 0.032415368 -0.20701791 0.48784631 3.3185768 4.0908265 0.62885743 -5.3058167 -1.9386879 -7.6925626 5.8279805 -0.53382134 -0.767309 4.4161787 6.2380843 -4.090239 1.1608295 -10.97327 -4.565364 -0.5000187 1.4400012 -5.225949 6.797137 5.660221 8.857768 12.957838 -1.091278 3.3037755 -0.2171181 6.999562 -15.999625 8.362379 11.068963 -2.9072154 8.470818 9.290549 -7.04568 -5.175206 3.2775142 7.0566854 -3.6990771 3.2031717 -0.34736508 12.423719 4.258952 -2.1582632 0.69570065 2.406898 5.299452 8.235299 -15.0072365 -4.0659075 8.637181 -5.766436 -0.85988015 -1.4985029 -1.0817766 -9.002357 1.5641345 -0.9342043 -0.033114225 0.70574266 7.7264977 13.155546 -2.64423 -11.836885 6.392081 -0.4966602 -5.6244936 8.905379 -0.8961358 2.452352 10.6516485 -4.435933 5.2578173 0.13217181 8.250421 -0.95842516 4.2017198 -1.2096481 2.1897526 11.120154 3.36656 -5.980108 -6.2111783 3.4644914 1.44152 -5.934101 0.19962876 6.3686686 2.1226687 -5.4376874 -0.18090475 2.0941362 6.75377 3.2183254 11.263587 1.1452197 -1.8643249 1.5473146 5.1927557 6.8817616 3.8484645 5.4761295 2.0191371 -1.6597456 1.216599 2.3251755 1.3020251 1.4892375 -5.3869667 1.7723517 -3.5228791 3.5053582 -1.4747779 -3.8717756 2.5223353 7.099838 -8.351388 5.2305613 -4.5138946 -1.0557823 -7.526174 5.669704 -2.7381673 -2.7204278 9.818886 -7.0456433 4.0121236 -14.60291 5.043145 -5.728499 -0.6535373 -4.680166 4.5376587 3.6920376 2.237868 -1.8768514 -5.2876506 2.4828131 -0.38892132 8.343771 -4.199295 -5.9754376 -5.4492326 -2.0583587 -1.2574968 1.1149757 -2.98747 0.24517941 3.934273 -1.5070655 1.4384935 -4.012519 9.62396 8.16519 1.7492732 -1.3357935 1.4386882 2.5358615 -4.7893434 9.502752 -2.5689037 -7.4617352 -6.7468657 4.9001083 -6.173273 -3.0778573 -3.9084928 1.6186448 3.3737113 6.4244404 -3.802678 7.876687 -2.8743215 -5.1834087 -2.0489068 2.9871366 4.025834 -2.132312 10.383354 -0.2654954 1.9150234 5.211152 -4.3258667 -8.082563 6.1927643 -4.061712 0.44632182 6.4879317 6.5628977 2.2993615 -3.7271888 6.317444 6.548332 7.0128703 2.949743 3.6535697 -0.48679334 2.7418556 -2.1875703 2.2861638 1.6223253 3.1013317 3.182484	15-oxo-ETE(1-) is a polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-ETE. It is an oxo fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of a 15-oxo-ETE.
70679132	1.7141147 10.908177 4.5403805 -13.470399 2.2167208 -19.78389 -3.7310987 8.530179 -3.644543 5.7292995 8.231878 -19.223162 -4.200064 -0.55307925 -1.5314729 -6.54039 -2.9634533 1.8185594 -26.245955 4.9843974 -15.360789 -14.458724 -5.722071 -23.570251 -9.634725 13.585558 3.7472494 15.136365 -8.656931 -12.353768 3.9861524 -9.0656395 -1.8052405 14.370732 18.954472 10.908383 -10.745342 24.100935 -5.964234 12.764801 -9.354268 -13.489752 -2.987977 -3.1444678 -17.93897 -0.6283333 -4.1065526 9.404384 -1.438275 21.95949 14.607089 5.4407835 12.41686 8.491216 15.212106 -9.666347 4.3147006 3.9606376 -0.7796112 -6.4982686 -2.723768 -22.522758 7.21667 22.504408 5.3572245 1.1777039 3.3121688 0.12472689 1.0673321 -5.9819226 -0.2741866 2.6834764 -12.537134 10.622506 -5.2318463 -1.6895049 -9.537087 13.162595 1.6669595 5.8182364 -16.137745 -6.2322965 -1.136043 12.417848 7.16634 -5.1389713 12.04457 7.497752 24.601929 -9.314333 2.4019723 6.237501 6.6984286 -1.2480872 2.276607 0.037334174 3.8154225 2.9769711 4.749432 12.0940075 13.14281 8.023298 -13.839857 -3.7131305 -6.586687 6.7829328 -1.5499238 7.856642 4.783999 15.433028 -11.689282 6.592486 -11.420712 -3.2365527 9.637816 -7.6434727 -5.1880765 9.706929 14.405999 19.475576 21.39285 9.753969 -18.790432 -1.2426718 7.331821 -29.774446 18.578222 23.274435 -5.2575927 11.151464 19.938866 -6.7057266 -12.696866 13.490538 20.32798 -3.9773536 6.8155026 2.6016965 29.442844 1.9196812 -15.567255 0.40684214 3.1270018 11.078135 27.766705 -28.221657 -10.685556 22.002085 -18.15047 2.7399461 8.865554 0.3511629 -16.327578 8.6785555 -6.732972 7.1176186 16.94481 20.424784 29.922993 -3.2172086 -21.912392 3.6843817 -11.954415 -14.267573 13.753515 1.6332511 24.143738 14.467154 -10.062983 11.018824 7.1270647 21.578716 1.1000763 -1.7039597 -6.7116704 -2.3174253 28.49607 17.565107 -24.016993 -26.771816 -2.0742629 2.3731477 -13.001353 4.5889926 13.034425 5.870268 -0.673275 -2.0637846 11.721447 16.263975 8.067459 22.720755 -4.3635616 -0.9109396 0.25645763 5.562554 1.8545055 12.126599 8.364841 1.8629543 -9.018756 -0.663696 8.4831705 11.53903 6.054144 -12.893459 -0.29057816 1.4677111 1.9841428 4.4795003 -1.3928293 -4.337286 2.4739778 -13.917362 -4.141188 5.0526643 -13.180195 -0.5604838 15.967434 -9.730456 -6.6057887 7.2568774 -6.6026745 10.9732685 -30.177036 -1.4765066 -12.794398 3.0906684 -10.68892 16.538164 0.28261936 4.794132 -8.950753 -5.716852 3.2893906 -2.0729992 21.214314 1.2979108 -12.936497 -1.3484756 -3.5859213 -5.1092234 5.876481 -5.396648 13.470464 7.4028225 1.8552563 -8.2741995 -8.056592 10.665726 11.644089 1.519313 -3.7819602 9.582822 4.044931 -1.6473402 9.597827 -17.421446 -12.653094 -1.398241 0.79963 -11.221358 -0.30863905 -6.0651836 9.580505 -0.6099322 6.0450172 -6.471221 17.24396 -7.550874 -5.807595 -7.00679 -1.7620937 3.2393582 12.610426 23.249428 -6.105057 -8.791737 13.472878 -3.307131 -8.210512 -2.4916658 -3.7390904 -1.0585823 21.91087 2.3261116 -2.886099 -1.1281054 16.572989 10.592448 15.472412 2.0134573 19.827946 -5.8740077 4.6543694 -20.649147 5.311828 -1.8443182 10.926317 10.133283	N-(2-hydroxynonadecanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
93134	4.7260184 10.268221 3.262614 -9.822742 3.2283416 -10.08308 -3.920112 10.020482 -6.2136655 5.3986273 10.270546 -11.912979 1.9660156 -4.6068697 -3.160921 -6.324397 -0.6892394 8.848806 -15.936486 0.8324585 -9.273165 -5.9748693 -0.71478283 -17.932041 -5.4493017 9.818459 -0.16116771 12.625095 -9.5182495 -8.803632 1.1500369 -6.862827 -1.9360324 8.951081 11.200599 8.3748455 -6.640186 21.268774 -2.46796 9.536781 -5.780375 -10.622323 -2.3045168 -6.614854 -16.829813 -0.62960136 -2.6202013 5.234589 -1.4825084 9.462729 12.963631 5.4679093 8.544148 8.948303 9.418868 -10.8653755 2.4628882 -2.9844677 -1.975434 -5.5523186 -2.7501647 -16.845844 3.5295177 20.649044 7.776583 1.9941529 -0.39859554 -2.7714412 8.339142 -0.8452852 -0.9828199 -0.4719478 -9.987222 10.188321 -3.1421304 0.7621807 -4.579246 9.962559 1.9507135 3.636071 -9.493835 -3.6542385 -0.5080355 9.452939 2.648899 -0.27783382 7.90648 6.61597 19.20462 -10.013859 3.4693635 8.870494 8.734416 -1.4838073 -0.111206695 -1.1464881 6.9596667 -2.0977662 10.47018 10.03965 10.012791 7.772888 -8.784674 -1.8143034 -14.949645 5.7930727 3.6730714 0.28269112 5.066872 15.493396 -7.2301035 6.2019715 -12.201287 -1.7237573 3.1297166 0.18941426 -3.1669989 4.6993027 9.634988 12.395279 17.729078 5.0952606 -13.83496 -1.5556772 6.5680103 -22.18176 13.3671255 17.539429 3.2992253 11.631341 17.43535 -8.530292 -8.060505 9.283589 14.001525 -2.9460878 8.391796 5.43037 21.695303 1.7892566 -9.792743 1.2206769 -1.3051231 7.363155 18.910662 -24.010075 -7.250759 18.636654 -13.516253 3.8295283 7.3242273 1.332278 -12.405445 3.378964 -8.363186 7.0250535 11.989322 18.23375 24.463964 -2.9001603 -16.873396 2.9042034 -11.564338 -11.296986 11.130429 -0.31713754 13.220336 13.693566 -10.020519 10.717089 9.020075 14.714653 -1.115123 1.3084804 -4.7085633 -2.0114765 23.109928 8.510805 -16.61717 -18.650705 1.7708783 1.6157527 -8.088264 2.60519 11.672319 7.0708284 -1.8218046 1.3804746 7.6785445 11.991206 4.1066794 21.025562 -1.952215 -1.5518476 -1.3986111 1.7061442 3.7581496 10.477483 4.887385 2.1312342 -13.339387 -2.653949 7.2625723 7.5020676 3.7124956 -9.162037 1.6690373 1.7841952 0.96759146 4.898024 -6.550071 -2.057995 7.2675896 -13.227208 -0.13913979 0.049170062 -10.853198 -1.5623162 16.890915 -4.214343 -6.868183 8.189191 -8.986006 9.0127735 -27.259426 2.099763 -8.22043 2.0600984 -10.474443 9.43478 1.846637 5.043865 -9.603183 -8.191159 1.0643007 1.5702626 19.595964 -0.48376185 -7.71731 0.909498 -0.63938475 -3.14554 5.2486005 -4.440393 6.6082053 3.3823304 3.0803206 -4.0563936 -4.389095 10.295831 9.206535 -1.6541284 -2.5101562 0.90415215 2.647589 -3.1733813 8.335903 -13.422822 -9.571046 -5.270349 2.8074355 -9.13332 0.13733879 -7.155574 10.788366 -1.6414189 0.6524873 -10.02066 10.866091 -6.622944 -7.4601603 -4.5103707 4.716326 1.617749 4.268412 18.99333 -7.433487 -10.905624 10.720729 -5.011669 -5.5240293 -3.3328338 -6.3448234 -3.5861335 13.272263 4.5764804 4.2404227 -4.2673697 9.386885 6.3844824 13.876516 2.1472485 10.621373 -1.7250338 6.444935 -12.070221 6.260742 -0.16076544 7.487056 9.805194	Dimyristoyl phosphatidic acid is a phosphatidic acid in which the phosphatidyl acyl groups are both myristoyl. It is a conjugate acid of a 1,2-dimyrsitoylphosphatidate(2-).
440930	-2.4051843 2.9182396 -1.9181658 -1.9857497 -0.61034495 -4.7570424 -5.541615 -0.45278198 -2.367023 1.3091413 8.653648 -8.304305 2.7101157 14.056599 7.687711 -0.8323468 4.7584777 1.2937089 -9.736574 6.886589 -3.5153477 -2.7773688 0.0014798343 -6.2661366 -0.55240345 0.8296141 -2.6754293 10.25237 -1.8885479 -2.634544 1.3186265 -1.2911683 4.88216 4.6691914 1.6464814 3.467248 0.6808383 1.8071947 2.0140207 -2.985294 -2.0139441 1.9927897 0.58295214 -7.2175236 2.6933596 -5.1821003 8.812787 -6.7765083 1.8385011 4.4304953 5.818919 -3.0414329 3.1924012 4.1870723 -1.076039 2.7970686 -6.015877 -3.5453136 -3.7880468 -1.4856248 -3.8986988 -2.0907128 -3.9668365 4.4545355 0.026120909 -1.9402627 -0.40751705 0.029961161 -1.6793573 3.7982924 2.3466692 0.30364043 -0.64875054 -0.45245975 -1.5588893 -3.1960852 -7.5673094 10.960248 8.300668 8.607126 0.9132331 -4.554021 -0.4578719 1.352845 1.2909813 -1.5176955 -1.849524 -5.7591553 12.662601 -4.225839 -2.169584 -5.903954 0.20143707 -1.1807432 3.3945947 3.2708652 1.4876266 0.14144234 -3.9272556 0.009203747 0.67354417 -8.868244 -7.0545807 -2.4759898 3.9737642 2.9475253 0.20768538 -6.9818993 1.6900284 2.3471835 -3.815126 -1.521908 -4.4718285 -1.7497249 7.1833634 -2.799364 2.6933022 -1.0992299 2.170063 6.198807 4.419111 -0.07195959 -4.479978 0.14961836 8.860877 -10.116257 6.7619762 5.517822 -3.3198497 3.2894092 3.9373956 0.19707163 -9.849709 0.05040285 9.974012 6.0569673 -0.92744654 -2.851162 4.747576 7.168391 -5.6095095 0.33586872 -0.8132187 3.4880087 7.8234525 -7.891449 -3.9314353 0.68005514 -5.177514 3.2094648 7.547627 -3.6934443 -13.757606 2.8319736 -3.2854943 3.0300534 5.8822346 0.67207 0.99903584 -7.8645782 -3.4902816 0.53925294 -3.468289 -2.0971003 7.8861127 -4.5099363 9.868551 5.2075195 -2.0914319 -2.5135918 0.82354605 1.2205111 5.2016935 -1.0732878 2.9435484 -1.6157982 2.7068083 2.2378044 -5.3017797 2.0041678 5.3887134 -1.1601919 -7.213435 -4.5202966 4.919917 -2.9938097 -7.107536 4.1839314 -1.2019613 2.375056 5.121773 -0.8063857 2.3555415 -0.7885746 -5.020783 -0.8394293 3.4986742 -3.5473237 0.95993364 -1.0522163 4.6582904 -6.8236794 4.2993317 2.8924632 0.4862652 1.0707808 -1.8855851 -2.0090058 4.0906816 2.7603676 -2.70398 6.7201867 1.6425359 -1.0457532 5.7061477 0.7688512 -1.3435127 5.1176977 0.16886052 -1.0042136 6.0664444 -9.134588 -5.552599 -1.0222068 -6.5801177 -2.2805462 6.874153 -3.8077123 1.239832 -4.635392 3.4896975 8.603601 2.6974535 -3.706895 -1.7659526 0.7505142 -2.9191144 1.7041997 0.2558719 -1.457168 -0.03404123 -7.804075 -4.9609647 0.27602828 -0.35532698 -1.9718667 4.8510833 0.08170588 -3.1020641 1.0947008 -0.008696243 6.262822 7.4637437 0.5848451 -2.6736798 -0.7571816 1.8350314 -5.869754 0.7967558 -6.8151703 -2.1823928 -4.456435 -7.0990744 3.9310951 -7.6443367 -0.897053 -1.746145 1.587614 1.3129556 4.7781315 1.4400588 -3.0581143 1.2209536 10.8782015 8.689948 -5.1845374 4.362802 6.2569265 1.9284976 -2.0775726 -9.562832 -7.3985224 -7.923324 6.6845527 7.382596 -5.417724 3.6061127 0.15044504 6.0533786 0.6784054 0.78210914 1.5048974 7.426566 -2.7796144 3.6631742 -4.3587785 1.1159005 -1.831713 2.3106759 5.357811	Reticulinylium is a benzylisoquinoline alkaloid that is obtained by selective dehydrogenation at the 1,2-position of reticuline. It is a benzylisoquinoline alkaloid and an organic cation. It derives from a reticuline.
126456483	4.3063293 5.441392 -3.3900528 -3.5378761 -5.164206 -14.677896 -7.180421 -1.333837 2.4526014 10.135282 10.031268 -11.524796 -3.401783 14.585175 5.888659 -1.5302302 6.198001 -5.515437 -15.16629 11.388905 -15.39767 -11.009071 -10.4423065 -4.7673607 -12.154582 1.2867422 0.36636043 20.445518 -5.723962 -6.2070956 0.15597177 2.1057158 -4.086937 11.065265 13.833709 3.5347817 -5.378221 7.095801 -9.575105 -0.44902426 -5.3939753 2.128911 13.090644 2.2451968 -4.8070874 -5.3601236 7.666536 -3.7314274 -3.7284598 12.235579 7.577968 -1.6503723 10.038475 0.9361581 2.5224385 9.376435 -0.44274879 9.128274 -3.1048887 -2.970362 7.4724917 -10.980344 -2.4769714 13.4420185 -8.705468 -0.99414235 4.851949 5.049574 4.696796 -4.0793915 -4.018022 3.608696 -5.5286317 -1.9827349 2.4733143 -8.924182 -7.8372593 15.534934 7.2914987 10.845154 -2.452069 -2.4550605 -1.3646554 10.791926 3.7644913 -10.526992 1.9915113 -1.9580622 18.874615 -5.499179 3.3537884 -4.2026215 -6.142527 4.2600255 -2.0425382 7.9800544 2.7419856 -0.20091806 -5.9063087 1.6598814 -3.3407738 -7.6934757 -12.148606 1.873606 5.181343 4.0491147 -12.653039 -9.982507 -5.387285 9.39798 -17.371096 0.3788256 4.0390954 -1.2476419 6.666311 -5.176051 -0.17481697 3.345815 5.0869126 14.072353 8.304457 4.9143233 -7.0823164 -6.9446054 10.829089 -14.541082 16.15206 5.92723 -6.799565 9.101203 8.577147 -1.0623093 -10.088885 5.0232396 7.8773336 1.5262203 8.961989 2.7882042 11.2796755 6.959668 -11.988091 1.1116058 0.37713298 4.3883615 7.6816297 -8.550699 -8.577946 7.58226 -4.7984514 0.054521948 -1.6538006 -7.6951823 -3.80687 0.9053681 6.364283 -1.1262355 6.9810457 4.8388515 9.153093 -2.331636 -8.261143 2.3554251 -10.250981 -3.3244295 -12.062722 -3.105543 11.767362 1.453671 -7.494377 -3.0328596 3.0632524 8.418472 2.5284047 2.5124445 -4.2427115 -2.7813678 5.834664 15.238157 -6.0865417 -3.169137 -2.7713864 13.609659 -8.223707 1.0339624 8.7238655 4.330814 -0.43804273 1.3128628 6.2339387 6.627936 9.800612 12.214655 8.579591 -5.2103014 3.2788866 -1.7896053 10.544022 2.4371576 1.9500433 2.8321526 1.693777 -4.1203876 13.027459 11.934746 7.3351192 8.578039 2.4001513 0.66767544 3.2559707 9.593433 -2.2330327 -4.696771 -9.700065 -5.550298 1.521782 5.190391 1.2968624 -5.7437716 -2.57388 -1.2254784 1.6811646 -6.8754354 -7.830844 2.2757094 -1.0295281 -10.770053 -5.240034 6.1509666 0.52465564 10.849372 0.7324804 4.772688 5.3495016 -1.1547723 4.940704 2.1059663 8.1862545 1.711473 -5.402062 -9.830536 -7.013033 -1.8734157 -1.8610533 2.3632426 -5.540102 1.9733388 2.1510677 1.1502492 -5.287979 -7.0710278 2.4336925 4.301955 -0.5522205 3.668808 -3.1150136 7.104902 6.947816 -6.4028506 1.2804598 4.6294594 -5.716324 1.5455661 -2.8236897 1.8713746 -5.0278134 -6.575749 2.4447 -0.9215084 5.5072217 0.40053868 -1.3794503 -5.7084475 -6.7634315 11.488198 15.259203 -2.1122332 0.22263564 -3.9594495 2.7392228 -9.872372 -13.963659 -4.0080533 -1.5815136 7.0156155 9.47401 -11.627091 -9.60074 -2.4525788 15.419592 5.773887 8.950984 -3.6336994 18.500349 -5.4984846 -5.6668715 -15.170246 -2.1583474 -3.9602287 5.6357026 5.916613	(24S)-hydroxycholesterol 3,24-disulfate is a steroid sulfate that is (24S)-24-hydroxycholesterol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a (24S)-24-hydroxycholesterol. It is a conjugate acid of a (24S)-hydroxycholesterol 3,24-disulfate(2-).
9887812	-4.8203955 8.359482 -2.1521633 -6.0857754 3.085766 -8.539958 -10.632319 5.27588 -7.42162 3.0507185 8.162854 -8.126228 1.1734155 6.131171 5.920912 -1.8022413 1.9425075 0.017362371 -12.524183 6.296852 -8.308403 -4.8631873 -1.1550328 -10.860771 0.86878437 2.3052254 0.11925985 8.698218 -4.1150627 -7.861808 -2.6036196 -3.989707 3.9656117 6.2194915 -1.0457783 9.991403 2.4494154 4.993848 -0.66482574 2.22969 -6.5642014 1.4716947 2.0672238 -5.790903 -3.542945 -3.2212522 10.70464 -5.063072 -3.1894002 8.000481 9.640733 2.0696034 4.8309417 3.4095566 -0.69637567 -1.7951484 -2.2993631 -3.6047885 -5.088621 -1.0857921 -0.44701916 -0.88846314 1.1633271 2.5879776 -0.09732379 2.6972945 0.7171017 0.32603037 -2.8858023 3.8148403 3.2586699 5.8346767 -2.7822056 2.1744215 -3.7500184 -0.71566325 -4.388372 7.191285 8.025132 9.671918 1.1200881 -5.486431 1.207385 0.26317507 -1.2390522 -3.0718007 1.0032476 -1.5298604 12.480346 -2.2351475 -2.612741 -9.499529 0.2359134 3.3225942 2.7110255 2.1440837 -0.7525745 -1.4583333 -10.0386715 2.7123091 -1.9323674 -3.62253 -7.9300885 -4.1391664 3.948825 0.55496246 -1.5714582 -4.5937505 2.2707613 4.497532 -5.171933 -7.6750937 -6.670937 -3.4341266 8.269295 -5.1292014 4.3730354 3.1083257 -1.1917363 9.269471 2.2697444 -3.0996513 -6.7200933 -1.8056667 9.748968 -7.380217 5.97309 7.941095 -1.5891976 1.8940024 8.50382 0.37968093 -10.087815 3.1988485 8.088692 3.0316396 -6.71755 -6.796463 5.2037005 5.6827416 -3.1780882 -1.685327 -0.047962844 5.16581 12.487603 -12.466418 -3.3320427 3.3270178 -9.720037 3.2581997 12.303912 -7.064245 -13.664394 4.030346 -1.7335286 0.149358 7.301174 0.74833757 1.6783849 -10.449128 -1.9457631 -2.8427885 -5.71067 -5.2024136 10.283768 -4.3243313 12.637471 4.92101 -4.0822783 -3.713008 -2.541413 -2.423758 8.257591 -3.2855372 4.3880515 -4.8058305 8.05312 0.9410997 -10.30612 -3.557172 10.170915 -1.3721907 -8.059974 -0.6073487 6.503095 3.7299867 -8.267225 3.675128 -1.5254223 1.3217684 10.26411 -1.4338259 -1.3367333 -2.6194847 -8.316501 -2.1881495 5.212421 0.9667746 -0.13427594 -3.405727 0.29236594 -12.506368 2.9921606 4.326005 0.35792807 0.23130035 0.38854414 -2.5043921 7.9287963 3.7758002 -2.2815077 11.093057 3.1956472 0.28554496 7.5688367 1.7522149 -6.2714705 4.1344495 0.5802975 -4.31826 4.785769 -8.257657 -10.288592 -2.4732544 -10.826286 2.2896354 7.8282695 -2.9940498 1.552784 -2.9310746 0.4059564 12.463772 1.7835752 -5.0390487 -2.5139523 -0.14267212 -1.0744642 0.90732384 1.4440784 -0.29145455 0.69972974 -5.4169164 -3.2939928 0.71224666 -0.7024475 -4.4690843 5.9036922 -1.2721338 -7.0314336 4.7847137 5.227362 8.305917 7.1725526 -0.29097414 -7.999296 -1.6918255 7.542296 -4.1751714 1.2301928 -8.9605465 -0.76736665 -4.2058077 -7.25287 4.5698767 -8.969663 -0.756245 0.6394607 1.819678 3.2036667 3.6619987 2.3895879 -2.159657 1.2869921 10.419424 15.527113 -5.7568164 2.8982327 6.012982 0.8124936 0.2850043 -10.142903 -9.596124 -4.300802 8.570653 7.356828 -2.238097 4.7045054 0.071271434 7.0188036 -2.0760946 3.7397368 2.153859 7.1728816 -4.9211664 3.667194 -6.4071565 2.6187253 1.645814 1.3492076 6.3314033	Solabegron is a carboxybiphenyl that is [biphenyl]-3-carboxylic acid carrying a (2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)nitrilo group at the 3' position. A selective beta3-adrenergic receptor agonist currently in clinical development for the treatment of overactive bladder and irritable bowel syndrome. It has a role as a beta-adrenergic agonist. It is a secondary alcohol, a substituted aniline, a member of monochlorobenzenes, a secondary amino compound and a carboxybiphenyl.
102290074	0.10529259 5.205256 1.1026856 -2.029949 -2.0874598 -5.4537253 -0.22496015 -1.0990745 3.2868385 1.7591772 1.4852017 -1.900722 -2.5701785 5.1694756 0.6208017 0.44421932 5.121349 -1.3873804 -9.354629 3.5358033 -1.173213 -7.2299137 -3.0789423 -0.45256186 -3.7039742 0.7873992 0.34877488 3.5277855 0.699205 -1.6194791 0.7947381 -1.4670767 1.7461014 3.805518 5.963792 0.708531 -1.9371518 4.0362835 -1.6980515 -0.1247625 -4.3294716 0.49675757 2.0118325 -1.4795209 -1.567775 1.0069044 0.30657524 1.4966136 -1.5824645 5.078574 2.8897552 -1.9572989 2.4285886 -0.038590357 2.6769733 3.5611506 -2.6919532 3.7827165 -1.6660748 -1.0621538 2.25237 -2.8459935 -0.7420121 4.799088 -1.8109595 -1.3496753 1.228804 3.9625084 -1.5413077 -3.2305453 -0.938681 2.0385833 -2.8243961 0.49024796 2.0584984 -1.5585997 -2.937956 5.7757635 1.0096438 1.725292 -1.9414489 -2.815817 -1.0512391 1.5345463 0.63088155 -1.8225675 2.9029477 -0.38837162 4.9287114 -2.8743 1.2646425 -0.0066359546 -1.5496463 0.21817353 -1.8048713 1.2801887 1.8650265 2.7892046 -1.7423984 -0.8426795 3.1383898 -1.9301119 -5.6132417 -0.36691406 5.0962543 1.1282542 -0.5703105 0.03734541 -0.53152287 2.6735632 -3.7499614 1.0924658 3.0940576 -1.2047275 6.934766 -3.1826859 -1.2241882 -0.26100022 2.740533 3.2126482 2.3654623 0.8224772 -5.8451076 -1.6020006 2.3575068 -6.306749 4.175506 3.0736349 -3.2632546 3.329128 -0.54257107 1.7001137 -4.806519 2.2887063 9.131168 3.4951298 3.9287534 -0.3903299 6.564489 5.467214 -1.9192898 0.7310557 0.08731052 0.5192094 5.1721916 -2.7681773 -4.784133 4.3979034 -3.2948031 0.089205295 2.9567368 1.4336283 -5.5893807 1.0301812 -1.149698 2.1561632 6.4437304 2.1529896 4.682061 -2.8851187 -4.224143 1.108775 -3.007552 -1.0169333 -0.38998628 -1.050519 10.2074375 1.4265412 -4.2295704 -1.2091249 1.8315254 4.964151 2.7664278 -1.8980569 -1.2858216 -0.19762434 3.2750912 2.9485931 -1.304256 1.8671045 -4.3533974 -0.7680815 -6.213885 0.91644955 1.3433717 -1.7064133 0.26791364 -0.4209963 0.46904194 -0.60126173 3.0144858 3.4565217 1.3419706 0.3815003 0.7805082 2.3434556 3.4887102 -0.24566877 -0.018451124 1.1633835 1.0597228 -1.015208 2.0343866 4.2782817 2.864044 0.62890387 1.0456082 0.4798524 2.0743294 3.846518 1.7455473 0.30263358 -2.2533386 -3.2793646 -0.41433632 0.89658815 -0.99074346 0.7870216 1.8627037 -0.53179014 -0.18009755 -2.1948373 -0.19259965 3.306427 -0.57289505 -4.54013 -2.7768323 0.60235333 1.3022287 -0.9691566 1.3055351 -0.035107598 1.3060147 1.5964416 -2.1891792 -0.29791173 2.2979274 -0.11589946 -4.0368404 -3.011543 -2.1641471 -1.6738069 -3.5896897 0.6376519 2.5285964 -0.7659603 -1.442569 0.034217536 -0.49359757 -1.967837 2.180625 0.66393447 -3.1258945 3.1484313 2.069325 1.6566366 1.3191601 -3.6605 -0.63153 2.0129957 -3.7639084 -2.5182447 -0.49138367 0.8360491 -0.039329126 -1.8872076 3.1056867 0.08431888 1.7208674 -1.8650327 1.7928163 0.1410973 -1.5831181 3.138491 4.484039 5.06829 0.013590798 -0.2521373 0.9620023 0.6448683 -2.601768 -2.7418761 -1.0972292 1.1509426 2.7138963 -3.9766471 -3.122037 -1.1969941 4.8169026 2.9954493 0.34200674 -3.6928546 8.754694 0.6614331 -0.43452138 -6.703392 1.5078855 -2.473482 4.315962 2.6036522	2-epi-valiolone is a cyclitol that is valiolone in which the the stereochemistry at position 2 has been inverted (from R to S). It has a role as a bacterial metabolite. It is an alicyclic ketone, a cyclitol and a tertiary alcohol.
14159790	6.1450167 9.129638 -1.4285915 -5.3269696 -8.384083 -8.30259 -7.658091 -3.7608495 -0.35213313 9.0474205 9.206582 -9.668586 -1.7351321 15.201643 4.585814 1.698091 10.299284 -3.4510126 -12.658206 8.698906 -8.507566 -10.83172 -8.831489 -2.329174 -12.999978 2.8802605 1.5678061 19.822956 -1.0241777 -7.5242486 3.800014 -0.2511248 -4.8012505 8.694714 16.900766 1.5062716 -2.0322647 3.9951713 -8.134581 1.4842454 -5.104868 2.2997653 11.836377 -1.7236161 -2.9383717 -4.2707787 3.693117 -2.148934 -2.4690862 6.042742 9.512495 -5.209938 5.159301 -0.25891012 2.5473459 7.3799696 1.1588597 8.26913 -1.8049465 -3.6945593 5.2689652 -11.727759 -3.0699472 16.771683 -4.1019855 -3.8831882 4.9991226 6.734886 2.2418923 -6.5692463 -6.048749 5.0542183 -9.712282 -2.318908 3.7087657 -4.453016 -5.554154 13.90151 4.60204 7.8523073 -4.222831 0.84339166 -0.41144654 10.585673 3.7453551 -9.113754 3.0197163 -7.375985 16.742264 -5.762564 3.3970509 -3.3838968 -2.234982 1.6372209 -2.6424558 8.767468 -1.4716876 5.2795124 -6.701381 -2.761742 3.426823 -10.38074 -8.011129 1.1438066 7.428564 4.4561443 -9.789155 -7.010378 -6.081312 8.846903 -9.217397 0.25743365 -0.2757378 -1.359494 7.641212 -5.4058433 -2.5113497 1.6992176 6.894461 9.356282 5.0773196 3.8528867 -3.1105206 1.2208582 9.20794 -14.875275 12.664796 6.899276 -7.0635457 5.475388 5.9851265 1.1664894 -12.100027 1.6853954 9.27875 2.0278218 4.2821674 3.6332166 11.327205 6.914644 -6.8827224 0.79363775 -0.9368273 4.0691214 2.3669555 -10.080264 -7.195769 5.389612 -5.1555634 -1.3997499 -5.43175 -3.7463496 -10.783155 6.726335 5.7880487 -3.5114381 2.5676315 6.323257 7.8877177 -5.1101975 -5.9252806 3.669298 -3.6840982 -5.049702 -10.387556 -1.2307453 10.89245 3.4086654 -5.8911014 -3.1251915 -1.6441817 8.858038 0.16914181 1.9954901 -4.657635 -4.2618074 1.8200924 10.314562 -4.4703684 -1.4531947 -3.1855297 5.8305616 -8.850157 -0.631476 6.983712 0.104575045 -5.849442 1.9380535 3.3051748 5.5413413 7.468604 7.527501 5.3263655 -9.237908 6.214613 1.3290057 9.542636 -0.8585409 4.5835457 4.946493 6.0321565 3.7815213 5.4500713 8.360763 5.486979 4.9555244 5.6505666 -2.7222211 4.6477227 4.9160333 2.582894 -3.1234896 -6.9431987 -6.7237735 0.6218116 3.573088 1.5022866 -2.1209323 0.41393995 0.8943618 4.5282187 -6.892638 -2.926419 0.5844597 -2.3343692 -7.09569 -5.648486 2.7667286 -1.518482 8.817694 1.5784103 1.8593003 5.156851 -3.1403182 6.643669 1.0401249 2.3256536 -0.16030881 -3.745839 -11.628417 -8.846191 0.43316472 -2.43393 1.2402897 -4.2291307 0.90531284 -4.5856166 3.8547156 -5.222666 -6.023437 3.7272105 1.0041294 -1.1970118 4.2401485 1.4754539 6.4025216 4.5848107 -1.5940025 0.46792895 3.8848896 -6.5243783 2.1200128 -7.355138 0.26255623 -3.0909617 -1.8950621 5.1207876 -0.73630387 5.3176274 -1.7219329 0.1298852 -5.129535 -6.670851 7.8065944 8.792088 -0.6077971 0.7782015 3.2746692 -0.4328913 -7.1669602 -12.594555 0.17708418 -1.2108358 5.2735944 2.8936787 -6.2605085 -13.273682 -0.58584297 10.577701 5.159359 4.6123834 -1.0176095 15.189385 -2.5594583 -6.212032 -14.413593 -1.4451559 -3.2094069 1.2299992 6.317047	Blazein is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 5 and a methoxy group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a 3beta-hydroxy steroid, an ergostanoid, a 5alpha-hydroxy steroid and an ether.
46173735	0.08219382 19.590363 3.5621772 2.0341916 3.663408 -34.130234 4.2334743 7.909003 20.344807 6.135197 4.170537 -11.49784 -10.923567 16.739328 5.685648 -4.308357 9.160265 -6.928896 -39.13173 20.997103 -13.591439 -22.774662 -20.38093 -8.260421 -16.499535 1.7540438 1.1782507 12.822497 -1.1518441 -12.2301 0.64650303 -0.39772132 6.798735 14.420654 27.196825 2.7491813 -0.24974906 14.552327 1.29906 -3.9816525 -15.172532 10.175059 -4.403741 -4.778905 -12.845335 1.3079363 3.7630868 6.679588 -0.6292256 21.196953 18.647923 -5.557156 12.796494 6.617652 22.55846 -5.097443 -5.8316493 5.43215 -11.164332 -6.7171683 6.2926292 -9.520519 7.1848397 12.612285 -10.312036 2.2808673 5.4123435 6.122836 4.607921 -8.313873 4.068656 9.405543 -20.509056 9.43718 0.72435933 -4.6902657 -26.84332 18.422197 0.97307545 5.9260187 -10.92672 -14.395504 -4.8214445 3.901287 1.5066521 -3.375573 18.609287 6.3901157 13.833246 -9.236156 -3.6689289 -2.8353028 4.7395 4.94067 -7.028277 -3.254056 18.526024 -0.45877817 4.2830663 -4.5660267 13.397078 4.610671 -23.22486 -2.869223 10.513724 1.7002025 2.8050456 -0.6002499 5.032465 14.643149 -15.335759 1.0381665 0.34618533 -2.130894 23.61663 -10.317054 -4.7867084 2.6883333 17.34044 11.772986 16.835445 2.1739328 -27.947311 -4.2954874 11.8964815 -27.827797 29.700937 15.877196 -12.513366 19.2472 4.887905 7.942558 -22.636553 24.311678 38.067047 4.1774955 15.0556755 -1.5031282 25.911839 24.207352 -4.88244 -2.6877375 4.2173386 9.980595 37.106995 -12.755185 -9.207441 30.618586 -22.158228 3.9966507 19.18718 5.218162 -26.736057 2.6247172 -1.8830082 10.461156 28.910145 18.915962 27.860703 -11.022488 -22.952967 1.8615358 -24.491047 -2.9955442 8.877404 -10.633789 45.100426 11.312226 -18.453548 -3.0034788 13.675996 16.631245 16.267775 -6.5908847 -3.4740057 -2.6969697 25.773476 15.185114 2.659138 3.8875594 -12.354698 1.636709 -14.031376 -1.2243816 8.053506 -5.771774 4.8881254 -11.275892 3.09091 -6.536125 14.931209 10.1677885 6.922769 3.41158 -2.8740945 13.259542 5.433715 -2.6983185 -5.1535215 1.0542561 -6.06166 -8.158199 11.834507 20.468298 11.633475 4.8688316 -1.0564505 -2.8778782 5.754543 15.822039 6.6141067 -0.9905596 -10.213408 1.0891978 -6.07078 11.834804 -3.403335 5.9882455 11.595281 -7.9197726 -7.1522865 -10.352976 -4.770801 11.121877 -8.172743 -16.486383 -13.999365 0.925056 6.1421947 0.260795 1.0612127 8.414054 1.4663684 3.823669 -6.869134 -1.1453806 18.820753 -2.5525146 -16.517717 -9.459162 -0.7718832 -5.2384458 -5.244657 -4.735222 14.695441 -0.48155904 1.7180412 -10.528816 -2.476499 -3.3554807 9.437053 7.382979 -2.9655437 6.4150696 6.6601257 15.990735 -1.5564984 -24.88243 -9.797603 4.302476 -9.603966 -7.375677 -0.15464279 -0.65387046 3.803002 -7.2179966 10.154735 4.647935 10.092456 -3.6112084 2.656145 4.6314163 6.2097216 -5.7566605 25.108131 20.696352 -1.420316 -15.695197 6.436564 8.947506 4.025983 -9.95694 -4.637996 0.2801735 12.827798 -17.098526 -5.539337 -9.790581 15.577891 1.3594602 5.846803 -12.047206 25.48468 -6.8038387 5.6239004 -18.9791 -8.080212 -1.847779 10.696729 9.411223	UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine is a UDP-amino sugar that is UDP-N-acetyl-alpha-D-glucosamine having an alpha-D-galactose-1-phospho moiety attached at position 6. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine(3-).
136759	3.6805985 0.18165708 -0.629246 -1.7804803 -3.6705651 -1.2931938 -1.0872948 0.66013837 -0.08222009 3.3648949 1.719301 -0.23678568 -0.17542431 3.4206042 -0.38763902 -0.06439777 7.171828 -0.26127887 -2.9003675 2.921387 -3.4067857 -2.0564003 -2.6128395 -3.3556426 -3.9632065 -1.507825 1.6698213 7.6499763 -2.1507223 -0.8426844 0.8182106 2.7964005 0.84146184 4.8014727 4.2775717 1.2621742 1.7656825 1.4031996 -1.440134 1.6117121 -2.7747412 2.1915057 4.2934914 -0.37093604 -0.41157815 -0.86769056 3.4414506 -1.3952754 -1.5704331 2.6952772 3.0211399 -0.43843123 1.82573 -0.18133903 1.1427549 4.8520236 0.88440585 1.3518227 -0.60279065 -0.86038005 3.8057804 -3.4908938 0.92592317 5.1716723 -1.7423629 -0.48450252 1.3391103 0.73471725 2.2491105 0.21532232 -1.9938667 3.2750251 -3.06494 0.68926805 1.4824127 -2.7047338 -2.2855322 3.1222064 2.5553856 1.426708 -2.3919153 -0.45795894 0.74699575 3.9532495 2.6585534 -4.6365013 2.1857197 -1.3006582 5.1916 -2.121422 0.62297577 -1.7925725 -0.7884711 3.3694246 -1.2840985 2.6313238 -0.39997748 1.0676832 -0.3126617 0.27687228 1.1821386 -2.6052256 -1.8507216 0.12983613 2.0122576 0.91485274 -5.4681644 -1.1469765 -1.581884 5.241925 -3.1447253 -1.2651305 0.07217279 -1.1488312 0.62014145 -3.1239986 0.20626676 1.1304448 2.2270193 2.9949305 -0.727966 0.7078601 -0.14869525 -1.3627925 1.2609872 -4.5749583 5.155951 2.2751868 -1.481312 5.0131335 2.4173505 -0.076283365 -5.6622567 1.963812 3.3771613 0.5842117 1.967606 3.5352538 4.5129333 2.8015783 -4.2380786 -1.2860262 0.7509078 2.5580256 2.061362 -4.766175 -3.2721894 4.459819 -2.7945597 1.9264352 -1.4349751 -1.7382685 -2.5892792 2.6515357 1.6752386 -0.662386 1.3531811 2.0872269 3.4188392 -1.606107 -3.6854851 0.13050179 -3.8469365 -2.0547144 -5.4226437 -1.4803566 5.718629 2.898592 -1.5583512 -2.2581675 0.28548628 1.8527075 1.2774132 0.096550815 -0.75527024 -2.0504634 1.765961 5.165981 -2.1152012 1.9059803 2.3059545 0.23752214 -2.050798 1.1756992 1.2684734 -1.0463943 -0.09074855 -0.4624698 0.48014325 0.98371494 3.4712055 1.9219233 2.9272573 -2.849083 1.7370653 2.413598 1.1076459 -1.4757586 1.4071811 2.1200197 0.46736845 0.093643904 1.8769279 2.7042248 -0.8737322 3.047674 0.2238662 -0.03157579 0.67204195 2.9053102 2.1919396 0.3100049 -1.6318507 0.0720344 2.43568 2.578613 -0.9599335 -1.9760768 0.13133691 1.5480214 2.9719288 -1.797376 -1.7578816 -0.13906136 -0.88815975 -2.9285343 -1.1629844 1.0632356 -0.2593244 1.7982205 -0.58734435 0.23181415 1.8382244 -0.12280383 0.94751585 1.9306594 0.35923144 1.3149465 0.66767365 -2.7472706 -1.1127528 -0.4785632 -0.53350246 0.07864493 -2.216809 0.15379539 0.791409 1.8298333 -2.5487292 -1.8260019 2.005605 2.9920993 1.9829544 1.7830447 -1.7763455 2.6211517 2.2736306 -3.0354567 0.7454878 0.7035411 -2.984937 1.7836816 -2.8268194 -1.958343 -3.5118408 -1.9465053 1.3061574 -0.7097686 3.3408659 0.74510586 -1.1886129 -1.1173167 -0.23140386 2.20803 3.5207386 -3.204395 -3.321408 -1.1425974 -2.2326372 -2.2327619 -5.6306424 -1.5655117 -2.1444967 -0.20888697 -0.0200954 -4.1217813 -4.5281997 -1.6139779 4.4794526 2.1927483 3.0841334 -1.6754521 6.737411 -1.9587002 -1.6714724 -6.916772 0.11456637 0.9132734 1.0032675 2.6746593	Trans-4-tert-butylcyclohexanecarboxylic acid is a monocarboxylic acid that is cyclohexanecarboxylic acid substituted by a tert-butyl group at position 4 (the trans-stereoisomer). It has a role as a metabolite. It derives from a hydride of a cyclohexane.
52921810	4.6689334 9.014209 1.6878915 -9.226371 -0.6210148 -6.891403 -7.222974 3.7352698 -13.956667 9.197308 15.6655445 -10.713499 5.431232 -0.18492576 1.113107 -5.504096 4.1544466 10.001582 -15.411848 1.7218899 -2.4556134 -2.0088308 1.6942365 -16.05285 -6.1944494 10.3261 1.8633472 15.407364 -7.710752 -7.8398848 0.73121715 -8.13167 -4.052117 6.9685373 16.830061 10.822426 -3.5386827 17.444513 -1.3080902 9.956119 1.0395508 -15.13647 -2.622336 -2.1373012 -13.752266 2.741498 -2.0133338 3.5484388 -3.649932 7.747809 12.101988 8.458945 10.646806 9.511391 4.8307667 -10.135768 -1.5490193 0.32074803 1.5902369 -5.979357 -0.6202757 -15.687061 -1.2043147 19.123741 7.0588865 1.1361885 1.0409951 -0.55262977 6.3953943 -12.422494 4.4593763 -4.3134375 -5.138962 4.962347 -1.4502175 3.6951022 -2.50122 11.560851 5.203248 2.6532948 -7.1527553 0.14324474 3.4688826 15.312841 3.6668603 -0.60818183 -0.5629659 0.53713346 16.570024 -12.510947 3.9603212 7.41825 12.371242 -4.138693 -1.9242007 -2.3613756 -0.7826616 0.8419948 4.506971 9.137483 7.0336156 3.7541869 -8.115804 -0.9280894 -13.258494 9.698507 0.4255709 2.5507207 7.441242 12.259668 -6.832136 5.830465 -15.477958 -6.543753 -0.8322201 1.8331809 -8.727708 10.393438 9.641441 14.603882 20.38678 2.7660854 0.10545196 0.8320851 12.133182 -26.765907 12.393495 19.031904 -4.6504035 13.866456 15.9507475 -12.989226 -5.826421 3.8865745 11.40913 -6.197106 7.368848 1.6909047 18.165546 3.447811 -6.771994 1.0637605 4.215517 7.0266438 14.343604 -23.121902 -7.504928 16.121225 -12.317345 -0.80697536 0.87402076 -3.0830204 -13.440335 3.9669843 -6.190896 4.1309924 2.5751626 14.2630205 22.051771 -3.1913402 -15.454236 7.4616885 -4.374578 -8.612277 14.202788 2.8535068 4.3815145 16.256973 -5.0349703 9.620682 1.9624398 10.878162 -1.2920854 4.4505506 -1.10091 2.2743678 18.895752 4.580429 -14.142334 -11.361655 0.95181423 3.7767172 -6.509129 0.3363349 11.97119 4.9476843 -5.599207 -1.8647115 7.588588 12.441093 3.1557655 16.841 -0.9717001 -2.1374617 2.3780987 7.2844505 6.8482594 8.296119 9.921941 3.9178247 -4.139505 1.8342048 3.8571486 1.119513 4.692176 -10.942903 1.5660889 -5.6258345 2.8321042 -3.2855482 -6.5369287 3.0826576 11.56399 -15.507214 5.269727 -5.439331 -2.6053584 -8.854941 10.677251 -6.9488144 -6.3388557 13.6276865 -9.539987 5.9712195 -26.4951 7.0119524 -11.383797 -2.2168443 -8.962188 10.223645 5.1892242 2.34748 -4.2640553 -7.8951864 2.8472333 1.0700874 16.4925 -2.3569887 -10.788755 -5.296792 -3.8043869 -4.0096416 3.4819129 -3.2976584 0.49360228 7.151 -0.48211366 -1.1348311 -6.7146573 17.38822 12.556537 0.76139355 -2.6972272 3.1978962 5.5530148 -7.6108394 13.298071 -6.6712246 -14.130426 -9.122527 5.4047923 -7.991441 -4.835477 -6.629814 4.637885 1.4649957 7.8538623 -9.202522 12.826203 -4.0794992 -9.462081 -4.2360377 0.5097953 4.114468 -3.6518252 19.6316 -3.676825 -0.04706177 12.343187 -8.275173 -10.609093 6.2443852 -4.8718457 0.5108548 11.437021 11.04164 2.4487827 -5.0434217 10.396746 11.386243 8.623827 2.5313272 7.53057 -0.36750856 6.5255194 -4.234365 6.6397443 0.38430017 3.3350544 4.503385	(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid is a very long-chain omega-3 fatty acid that is dotriacontapentaenoic acid having five double bonds located at positions 17, 20, 23, 26 and 29 (the 17Z,20Z,23Z,26Z,29Z-isomer). It is an omega-3 fatty acid and a dotriacontapentaenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoate.
138911122	5.997442 9.414191 -0.9170443 -3.9159276 -5.4014926 -5.652957 -9.99991 -3.5431368 -1.8779757 1.9446188 9.056319 -4.6308913 3.164656 8.135618 1.6793798 1.5082277 8.436667 2.9790363 -4.945106 4.8165627 -0.8363769 -0.5782001 -4.017241 -4.2337427 -3.8981419 -4.4622297 -1.2644755 11.224301 -3.8019445 -4.5677614 1.2260785 -2.775639 -1.5230297 5.485268 5.076389 0.9399681 0.15425012 5.492648 0.18346721 -0.86866117 -3.7346613 3.093166 7.250477 -7.195277 -0.032833368 -5.276072 2.8370895 -2.0927167 -2.3510308 1.5435637 10.070211 -4.405357 1.7707825 3.124413 -1.4083802 2.4344463 -0.5297713 0.8294569 -4.0668654 0.2548563 2.320886 -3.4746122 -4.9272614 11.701602 -1.6377017 0.42655298 -0.2855535 1.6860766 1.7850964 0.28682196 -2.9330068 4.2913814 -5.1695175 -1.2715776 2.5733087 -3.1441026 -5.7629333 12.038746 7.8292303 11.394465 0.104197994 -3.5188413 -1.5618625 9.017061 0.53519946 -7.3841953 0.9750967 -4.5968547 13.462442 -3.1399722 1.2217261 -2.6128957 -3.2093801 4.5227575 -2.836162 7.2245746 -0.81615454 0.7250743 -5.6888433 -1.4423974 -0.27374223 -8.75328 -7.792108 -2.5059547 2.5423827 3.4220567 -1.8015764 -12.32116 -2.8458242 7.437281 -2.2414923 -3.596936 -2.569489 1.107215 10.170596 -2.1368184 -0.014984958 -0.29565975 3.228534 5.1751432 1.0957654 0.35320538 -5.5786786 -1.805713 11.03585 -12.50618 10.678107 3.4687245 4.693219 6.8509808 3.0880527 -0.87580585 -12.291092 4.0357485 8.355347 4.2874327 0.36955476 0.8327544 5.835857 8.623877 -5.278831 -0.9060092 -0.9158845 0.79467267 4.6017213 -6.9763265 -5.050563 5.181042 -2.0930045 2.8951008 -0.58556974 0.62869084 -11.942845 1.9894958 2.9022248 -1.2858329 2.5267584 2.8995144 5.6142554 -5.4071603 -3.1565628 0.7046478 -7.136176 -3.9755313 -2.4794273 -2.5090518 11.289889 5.936803 -7.057531 -2.4251804 -1.0581197 4.890472 3.0577145 0.67325085 -0.4528545 -2.0645463 2.307447 6.792969 -6.2806954 0.8854244 0.8790236 1.1148694 -8.117082 -1.5001506 4.959428 -2.5987136 -9.418349 7.144338 -0.8435745 3.1000936 9.493504 5.222773 3.8292391 -6.0540347 -2.8575995 -2.274453 10.40384 -1.8397082 1.8397042 2.3697176 2.047927 -3.1417017 3.8183317 6.986256 4.229174 4.5844393 5.4614615 -0.01819402 4.198253 8.313973 -1.5298661 1.5915966 -0.42067772 -3.463872 5.772594 0.2822183 -1.8183988 -2.886048 2.0682583 2.884664 7.9968715 -7.7508316 -4.298257 -3.8326006 -7.097811 -5.042141 3.395338 -1.5271724 2.6442888 1.2915119 4.015007 7.3668714 3.2696855 -3.8811393 3.3617675 3.9828448 0.20146385 1.7394938 -2.869451 -4.0300684 0.48987484 -2.9526784 -5.1313944 1.4180298 -7.7807937 -5.6529827 2.4899223 5.172391 -5.142318 0.18455164 4.8788195 4.733334 2.5577168 -3.3204026 -0.8652921 4.1733646 2.518758 -5.5204535 3.285938 -4.196025 -4.17106 -0.5487598 -6.8019676 -0.0016119182 -7.1974974 -2.551756 -2.2055886 -0.5950904 5.6933994 1.7325342 2.5947819 -4.4477463 -0.89571697 13.686448 8.942952 -5.8047676 0.111326426 3.3842628 -4.9320297 -5.151488 -13.186901 -7.11522 -9.392786 5.1622534 4.0735955 -3.9236085 0.022318423 -2.1986167 5.6299896 -1.8962827 4.883512 2.541568 13.045258 -1.8319541 0.9019681 -9.499088 1.0266297 -5.461841 0.27172858 7.238818	(-)-echitovenine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-echitovenine. The major species at pH 7.3. Note the stereoconfiguration of the 19 hydroxy group is based on CHEBI:144373 (and Fig. S10). It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a (-)-echitovenine. It is an enantiomer of a (+)-echitovenine(1+).
46931169	4.97562 9.377903 -3.1754215 -20.14364 -8.375163 -8.5004225 -7.089688 13.631276 -7.112839 18.84124 18.270899 -11.742525 13.692664 7.3930063 8.333246 -18.330965 9.27484 2.8338146 -28.222418 -13.005372 -1.6894639 -13.794972 -11.747179 -21.067 -11.723567 -1.4043797 5.9822006 36.762848 -13.184792 -15.706884 -5.4370856 -1.5070381 5.6145062 5.3958087 23.605707 11.416425 0.117660865 13.085935 -0.28928488 0.50022435 10.038023 -8.047558 -0.7642389 -18.40433 -20.044476 9.880812 2.144144 3.1389205 -4.5129647 7.9633446 20.750315 -9.604381 21.180128 20.670794 15.201032 -8.816671 -7.444476 -8.142236 -5.918198 -16.204243 13.072654 -15.2671 2.5059083 25.02145 -7.738882 9.313875 7.592523 -8.959224 20.460588 -1.8042223 11.57928 10.675425 -27.657822 5.701135 -7.615681 2.3285255 -17.36126 5.8019285 9.894781 -11.235792 -14.060902 -1.8160666 -7.548353 7.765973 3.1754615 0.40809995 6.423539 -3.047497 16.671225 -5.102315 -3.3741167 8.811795 21.997679 1.7731942 -3.4040306 0.11733636 16.92592 -0.34973633 11.176051 -2.9051933 9.98519 0.6017947 -17.363375 -10.259236 -13.933137 9.063345 -1.69013 -6.0021944 15.580733 13.208656 -11.338908 4.7134867 -25.336481 -3.0942028 -3.599722 -6.6204433 -11.02954 5.16113 14.588125 26.57014 24.309893 2.7056417 14.30045 10.150626 4.9213834 -37.22548 22.250982 23.181606 -2.7251942 22.011747 14.595808 -5.0739784 -22.2015 14.279163 22.124712 -4.854315 1.7666775 7.5827274 42.8129 20.552685 -14.947498 0.15943277 -4.247321 17.285454 15.694302 -53.567425 -4.468935 11.856859 -32.37211 5.030085 -11.039155 0.4432701 -36.520245 12.433577 10.100868 -3.2832565 14.908924 30.241741 37.236046 -13.956503 -32.88367 10.740992 -8.620697 -21.37799 8.137615 -4.3913097 4.4833846 23.055634 -19.791458 6.33789 11.785485 25.634375 -2.3915439 7.3684387 -14.6416 -9.319705 29.444662 20.668201 -8.756164 -14.733403 -0.63936675 2.249309 -18.042704 -3.3412201 18.531511 6.6256475 -9.82832 1.3759954 1.8395978 5.5638 1.2680125 32.80671 10.334242 -8.561087 0.04326631 3.2792463 17.488287 1.1271687 2.3345203 10.482027 -6.7192774 -0.05966928 13.150642 14.789167 -1.1020315 -4.270822 5.9583344 -7.7569036 9.390571 4.514959 -15.600142 7.4587812 0.31290796 -21.11282 7.9533453 -6.86569 7.1807303 -1.8242517 22.7724 -3.5302987 -2.194241 20.739485 -17.254616 11.070045 -29.518879 11.545541 -8.403463 5.3077164 -2.056608 6.019503 1.9917836 7.643654 -10.205324 -14.505857 8.703228 2.4473271 11.990322 -15.2012415 -9.979607 -18.872734 -1.9969646 9.446343 0.95729977 -11.29349 -1.81949 8.807415 -0.3658137 0.9465359 -6.7847047 19.759302 7.7236247 -2.4520538 2.6007543 2.5473597 4.542535 -5.9917326 12.197011 -15.829396 -7.6341186 -7.051138 -2.9524179 -23.772074 -9.0297575 -0.9673831 4.0080376 14.829479 8.178983 7.4680657 11.317018 -7.3728685 -11.454433 -3.9743245 13.18658 5.293285 3.3276935 18.777378 -0.571268 -1.7827414 10.377548 1.2875354 -21.049225 19.660458 -18.085415 -5.5674744 16.146584 -4.681631 -2.224252 -6.2610908 23.332582 17.26215 21.65559 9.829204 12.229516 4.8429184 0.49406826 -13.674611 2.558508 12.658152 7.530458 6.860739	Trans,poly-cis-decaprenyl diphosphate(3-) is trianion of trans,poly-cis-decaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a trans,poly-cis-decaprenyl diphosphate.
70679133	2.910627 10.975686 4.917572 -14.381598 2.9813757 -17.831131 -4.574157 8.867219 -5.089512 6.691347 9.453137 -16.984127 -2.4430838 -1.41576 -0.50607723 -7.523318 -1.1032526 5.1119537 -26.607384 3.8090038 -13.14632 -13.007507 -5.177767 -24.584272 -9.537228 14.57349 3.2541926 17.16019 -9.492566 -11.542632 3.9832718 -9.535537 -1.3181466 14.279317 20.55902 11.135746 -10.836945 26.162678 -4.776142 12.333945 -7.8627634 -15.789565 -2.33612 -2.779514 -19.054266 -0.7098133 -4.5824213 8.863901 -1.6641502 21.000525 15.047414 6.1019206 14.274139 8.959898 14.510972 -11.878042 2.084122 2.938321 0.16633075 -7.731837 -2.364093 -22.752878 4.335768 23.78016 7.4425626 0.8024312 1.9178965 0.15510374 3.8756628 -8.398997 -0.15914154 0.6334809 -12.387079 11.064837 -4.422934 -1.3552582 -9.504609 14.819526 1.5699712 5.189295 -15.931866 -5.017046 -0.865666 14.254005 6.160923 -2.6923802 9.649908 5.870207 25.01618 -12.140016 3.5065608 9.459706 9.189741 -2.028064 1.0471381 -2.2110698 4.349579 2.9166362 6.88087 12.823218 13.155237 7.9122796 -13.746393 -1.5861347 -9.160851 9.925542 0.7336402 5.454366 6.7395153 16.803444 -12.17607 9.851455 -12.876709 -4.456663 8.2333355 -6.401594 -6.3941665 9.92091 14.454148 20.890238 24.102514 8.972066 -16.217903 -0.5925907 9.464505 -34.071194 19.20946 23.331573 -4.4533195 13.352414 20.773626 -10.374182 -11.277259 12.733488 19.952911 -4.7049866 9.175293 3.241459 29.565237 3.2283673 -15.127946 1.9843357 3.9116411 11.055784 27.907953 -29.985985 -12.501976 24.586773 -20.399862 2.0159335 9.143754 -0.41364348 -16.029465 8.383094 -9.331404 7.3680162 15.434269 21.896069 32.702953 -3.7687793 -23.492878 5.2779512 -12.139327 -14.673513 15.683707 1.9683912 21.844496 18.104809 -10.893789 11.810906 8.1742 21.149235 -0.15961812 -0.5806628 -6.487234 -2.0617058 28.812761 15.025968 -24.566368 -25.591547 -1.8778027 3.8559067 -12.787034 3.5456982 13.816192 7.4193063 -1.9199183 -2.4662476 10.678778 16.944035 8.056379 24.34465 -4.7665668 -0.6500599 0.06224373 5.5096326 2.3600738 12.966228 10.873424 3.075707 -9.598553 -1.3919374 8.233027 11.457435 5.3394203 -14.371955 0.22696161 0.043696716 1.2391924 3.1753764 -4.9589367 -3.3605607 4.71385 -17.635695 -2.7480016 2.8638139 -12.434362 -2.2907336 16.56939 -9.488481 -6.8465714 9.205766 -8.292914 11.102938 -32.6362 0.17916809 -13.428621 1.8106399 -10.424098 16.60449 0.34067333 4.186813 -9.081669 -7.2338386 2.1107345 -0.91437274 23.079681 0.82856804 -13.628709 -1.5254464 -4.439342 -6.4819903 6.1204925 -6.164492 11.30655 8.75282 2.7359939 -8.317588 -8.391997 13.136804 12.05142 0.3128016 -3.936374 7.6834307 5.717771 -3.159214 11.316937 -17.562275 -15.169804 -4.7814884 0.7069692 -12.020952 -0.76476383 -6.700634 10.732638 -1.4544497 6.293642 -8.293732 17.28585 -7.0962176 -8.874217 -7.2458673 0.45073256 4.2733254 9.0031595 26.02055 -6.091129 -7.7896514 15.545699 -5.0235004 -9.462765 -1.4654554 -4.4500656 -2.148426 21.178026 4.446908 -1.8228865 -2.1439576 17.10582 12.268527 16.40603 2.6746218 18.471079 -3.0356464 6.688513 -18.316767 7.5626984 -1.7561774 10.317649 9.564528	N-docosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
85787655	-0.99314415 2.8738458 -2.4137115 -2.310412 -0.17099895 -4.864879 -3.901835 3.33786 -0.8538596 1.0687982 3.7537413 -5.3080397 0.31705725 6.8268905 3.7959292 -1.1901743 3.7943244 -0.2382778 -7.0847025 3.4066396 -2.6046443 -3.4568546 0.7237969 -4.7298937 2.0465145 -0.5273816 -0.31791297 4.2745104 -2.2460346 -3.2951784 -1.2158301 -1.1788311 3.00007 3.4637423 -0.43858978 4.171701 1.2396821 2.5740485 0.18146497 0.61706805 -1.647992 2.800708 1.5548939 -4.672736 -0.4252038 -0.087218136 5.0921364 -1.5852755 0.35274392 3.6198 3.8549743 -0.6814976 1.235595 3.5768805 -1.4453954 -0.5033273 -3.405086 -3.995662 -2.0558743 -0.42653662 -1.4372544 -0.3229041 -0.9354277 0.4189381 -2.6502666 1.091256 -0.24480474 1.9360979 -1.4775525 2.135428 1.9685427 1.682696 -1.41388 -0.79355216 -1.9062898 -2.2335465 -3.8586514 4.411828 5.698815 5.5161343 1.497412 -3.0841775 0.506448 0.650728 -0.68106484 -0.6416263 -0.48892596 -1.108484 4.399503 -1.7408817 -1.1653191 -3.8196423 -0.42979893 1.2356068 0.86702734 0.9754871 0.9610816 0.17404482 -5.513747 0.18628478 -1.9564909 -4.3149004 -4.670525 -1.2618389 3.247222 -0.13022982 -0.26456678 -3.899634 1.5929521 -0.39742422 -1.7495086 -1.9665369 -2.6082294 -1.4801682 4.788305 -2.9923174 3.069156 0.64459276 1.0577128 5.1519365 1.8697789 -0.46760237 -3.9250846 -1.804273 5.451318 -4.2100897 3.3130426 3.7730978 -0.76048565 0.7727854 3.4428337 1.4723017 -6.173161 0.0024219006 5.673574 3.0225694 -1.468847 -3.2548687 2.757615 5.594743 -2.2762263 -1.334538 -2.4623864 2.6801646 7.214355 -5.6221147 -1.4851341 0.8445989 -4.1218386 1.5003569 5.527425 -3.0834706 -9.39612 1.4735186 -0.7009148 0.8421668 3.9187937 0.3738531 -0.010982379 -5.845062 -1.422831 -0.98735446 -2.5155346 -1.8764546 4.097176 -3.020513 6.402126 2.9713035 -2.8028133 -2.7061594 -0.6853201 -0.2691227 5.2869062 -1.175127 1.9426286 -1.7546425 3.7057667 1.8134544 -2.705825 0.69515634 5.4512463 -1.2025353 -4.828916 -0.9834507 2.5271783 -0.51012194 -5.3318176 1.7648746 -1.5151639 1.1474909 5.0894456 -1.3231983 -0.15683024 -0.9913782 -4.7561517 -1.6184996 2.3018343 -1.0943096 -1.5956831 -1.8397182 -0.029272474 -5.440108 0.7153687 2.1362536 -1.2567145 0.6062325 0.98705643 -2.2704787 4.9631786 2.4905026 -1.1005954 5.2433114 0.32267046 0.8487886 4.47245 0.15399975 -2.4739175 1.8400776 0.2558943 -2.8032691 0.57315165 -4.1727614 -5.4230165 -2.028084 -5.3676457 -0.3786198 4.1059113 -0.5627847 0.044337332 -3.37741 2.4970753 7.5821443 0.69730943 -1.9541403 -2.5701756 0.05755505 -1.4564426 0.59611607 0.7484237 -1.0629909 0.9529415 -3.3664608 -2.5300894 0.9628136 -0.6265935 -3.105548 2.6587312 0.7949541 -3.582443 1.2412505 2.2321863 3.9741688 2.1690445 -0.56104434 -2.9807427 -0.25918904 2.5792537 -2.823646 1.590066 -5.427298 -0.20880266 -2.4620907 -4.581652 3.0552528 -5.9862194 -0.52278847 -0.4612512 -0.0081653595 -0.12681893 2.6873083 2.2269053 -1.0491681 0.9733092 7.3041205 6.321957 -3.497457 2.2165608 3.906592 -0.0787085 -1.0859082 -5.009002 -4.7236342 -2.3149521 4.023685 2.7684717 -3.3028822 3.028791 0.09752531 3.5846856 0.26616773 1.8096873 0.2570927 4.418801 -2.6326866 0.55706865 -3.6993768 1.5576007 -0.7008003 0.75680655 3.1384068	3-hydroxy-5-methyl-1-naphthoic acid is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 3 and 5 by hydroxy and methyl groups respectively. It has a role as a bacterial metabolite. It is a naphthoic acid and a member of naphthols. It is a conjugate acid of a 3-hydroxy-5-methyl-1-naphthoate.
70679189	4.4715834 9.341017 3.1310837 -13.359207 6.474687 -12.307533 -3.8694339 10.706874 -8.743363 5.5562344 12.546125 -18.086311 0.6516627 0.5052793 -2.2319741 -8.556814 -6.0168138 5.9632053 -21.30281 1.5798327 -13.861918 -12.149891 -3.4969633 -21.356926 -8.678449 15.076075 1.0625348 16.939444 -10.74249 -14.099369 1.8842232 -10.395647 -3.474849 11.751553 14.610791 12.655656 -8.92351 26.45343 -6.3718853 12.5869465 -6.2839155 -14.995569 -3.9657507 -5.6643553 -20.789776 0.9321617 -0.33973345 4.34149 -0.5984129 10.072712 15.579648 3.7334604 12.413701 7.5273027 12.720842 -13.144977 4.9054723 -1.1770738 -2.374262 -8.828172 -2.1769965 -20.962645 8.517297 22.437258 8.005842 2.7255833 2.1717806 -2.7261262 4.7716374 -4.799037 -1.3751822 1.4960254 -11.67082 10.507472 -4.0545716 2.4332225 -7.6876554 9.236247 2.882686 6.9656796 -12.591274 -3.3891056 -0.48040015 11.575684 3.5440898 -3.809872 10.614852 7.510885 24.258451 -7.506977 -0.017978147 8.8335495 10.128211 -3.00673 -0.8330312 3.590892 5.189478 1.1497142 8.060972 14.651551 10.947209 9.724782 -7.8693285 -2.1648507 -15.736183 4.9612765 0.18285419 1.262195 7.1973085 18.935322 -12.648286 4.4334235 -17.681637 -2.4188871 7.3671145 1.7528603 -3.221882 7.1515965 10.313568 17.1871 21.374994 7.2065544 -17.040834 1.609691 6.344243 -30.674673 18.167046 24.41045 1.2771443 12.690693 21.583347 -11.001194 -10.111136 8.917959 12.665825 -3.7729454 7.8741713 4.263997 28.063007 -1.4939837 -12.485453 1.7790112 1.1710659 10.306431 23.151505 -27.81567 -5.6895094 21.302387 -16.105621 1.8484992 7.336807 -0.76215243 -18.320618 6.171953 -8.706162 6.8981743 9.519872 20.291079 27.237436 -2.3627818 -16.146404 6.4267125 -13.212646 -15.090453 14.895709 0.2004738 12.134232 16.086702 -8.716366 13.048554 9.316616 21.107422 -0.6982662 1.3389416 -5.5547247 -3.4987988 29.929836 12.754314 -21.849154 -27.290525 2.6287618 3.4841192 -9.992893 -0.6420946 14.010989 8.272398 -5.2832904 3.2530854 8.896526 17.089075 9.040526 25.112772 -5.188208 -4.5287223 -0.7009369 1.1779262 0.74054813 12.868411 6.918779 1.9455254 -13.051493 -2.0337243 6.9837637 7.0250096 6.4227076 -10.385228 1.2151008 0.44225818 3.517131 2.998695 -5.0506716 -4.322557 4.772212 -12.900183 -3.9253922 2.592873 -11.928538 2.013573 17.716608 -6.112726 -6.4506006 8.7963915 -8.56809 6.037738 -30.79069 -0.50025785 -9.977625 0.90578383 -10.817874 14.210806 1.9351783 6.3061433 -11.577875 -8.989775 5.8819814 -1.5065396 19.274757 0.2583963 -9.174326 1.1919936 -1.5968457 -3.0312097 7.5872293 -7.1522875 10.907933 5.950616 1.9839396 -4.412788 -5.862976 11.765308 9.31022 2.7449648 1.3675127 5.6914573 0.9820684 -4.5331287 9.516565 -12.626476 -11.321734 -6.374546 6.1236415 -9.9290495 -1.8786173 -8.405983 14.275198 0.8057846 2.5093677 -10.186173 14.526518 -7.3092384 -8.276445 -6.1751323 3.2956939 2.378401 8.33473 19.231607 -5.6379123 -9.319723 11.122539 -7.238966 -6.6132574 -3.3769045 -6.95695 -1.4208682 18.272366 5.0349355 2.7251225 -0.45870274 11.522054 7.6352077 17.713154 5.9023457 12.896336 -6.7384048 6.4630094 -16.677494 2.0096912 4.546263 8.853614 10.826752	N-octadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.
104820	-0.6976366 0.3719157 -0.5391788 0.20688963 -3.3847287 1.937324 1.9014125 -0.13025433 -0.5277742 1.0296338 1.3904872 -1.3801954 0.5758371 0.659928 1.4094822 -1.6792864 0.4310642 -1.3932374 -2.0752168 1.841315 -2.2901578 -1.2091429 -1.4510169 -1.3825549 -2.2512147 0.5065128 -0.8622931 1.9013755 0.45000076 -3.463313 -0.6685421 -0.5935193 0.18795943 2.240923 3.0381694 -0.21712208 -0.3304786 0.60911614 1.5724404 -0.6264737 -1.08595 -0.14902416 0.9703035 -1.2242078 -1.3159347 0.78679323 2.0387642 -0.1517413 0.23871611 1.6605985 1.2286024 -0.5107225 0.34859923 0.4454201 1.1927441 0.8825413 -0.025080472 -1.2304928 -0.33601674 -0.8263173 -0.5181406 -0.5410266 1.0437 2.6159165 -1.2427589 0.53303707 0.8498977 -0.10709001 -0.3833887 -0.685382 -0.6721929 1.1089513 -1.8663517 -0.4249304 -0.7187402 0.087321915 -1.0977578 2.551921 -0.30763608 0.5911151 -0.5769066 -0.15035337 -0.0019774288 2.0051103 0.38203114 -0.18891072 0.5791958 -1.6476023 3.1278398 -1.1814524 -0.39274552 -1.1385208 1.07286 -0.747031 0.4651241 0.71650803 1.5897268 -0.21658492 -0.038885467 -0.042347968 1.2128148 -0.6599161 -0.8224776 0.07568811 -0.104745135 0.094600424 1.42338 0.8984772 -0.5187833 1.5939349 -0.8891186 0.7300757 -1.6448766 -1.5288296 -0.6877149 0.18255627 -0.24508052 0.05384028 0.63078845 1.9976352 -0.7835951 1.0232942 -0.88624513 0.95353913 -0.64226174 -1.8622776 1.414465 1.6551431 0.18418634 1.2856414 2.224864 -1.7110391 -2.6438518 0.63957477 0.67121565 0.24410099 0.5163682 -0.08292459 3.4479103 1.1135668 -1.2668158 2.0218205 -0.025333907 0.89934367 2.9168928 -2.4036627 -2.8906102 2.694022 -1.1445044 0.89390165 0.9129162 -0.9926576 -2.0786 1.0957749 -0.8079868 0.73101133 1.1238195 1.9958252 1.1495324 -1.4729489 -1.0667897 -0.2227215 -1.1075895 0.23060432 0.18294431 -1.6959691 3.6608176 2.3804872 -2.0000508 1.9291356 0.7629763 1.4059883 -0.13134518 0.99294007 0.022745386 -0.6110683 1.5596583 1.5163682 -0.6768142 -1.4371569 -0.011597037 -0.43147773 -1.0383456 0.35957944 -0.57822996 0.87523484 -1.831807 1.8386154 -0.11137481 0.18487142 1.4943506 2.8476155 0.037230603 0.101055205 1.9468404 0.25465694 1.0103139 0.32966694 1.6618173 0.85613155 0.58042675 -0.37701118 2.3302236 2.1551123 0.021671548 -0.83394325 -1.0432075 -1.0210623 -0.8393364 0.8915559 0.49788958 0.851097 0.8421403 -1.1848435 1.9312134 0.56313 -1.666181 2.5169768 1.2099582 1.649836 1.3546152 -1.322754 -0.13703701 0.44910318 -2.6548295 0.42778766 -0.78749543 -0.59446275 0.16248697 0.6714646 1.531708 1.859852 0.20918436 -0.527401 0.1858102 -0.4385325 -0.4093428 1.3939687 -0.05163931 -0.0476439 0.50293386 -2.3158877 -0.5567002 0.7886613 -0.76635253 -0.24316429 1.2830343 -0.7844787 -2.5433156 -0.86837727 0.78648585 -0.20580111 3.008162 1.310669 1.3862369 0.11807148 0.40970212 -1.1694145 -1.5267835 -1.658258 -0.9579756 0.04470031 -2.2786746 0.018145617 0.3797503 -0.35630503 1.6375854 -1.0193151 2.337097 -0.8669771 -1.722621 0.05353926 0.43709493 0.67812294 1.8980963 -1.2782996 0.16787197 0.88584125 0.98683333 -1.4146764 -1.0113592 -0.4057413 -1.3121797 0.79555476 3.2191684 -1.4609916 -1.6986146 0.8253771 0.93118185 1.6295437 0.95195556 -0.21460235 1.2933354 -1.42635 1.4790411 -1.4046676 0.4202027 0.6338407 0.20497301 0.16880414	Arsenocholine is an arsonium ion that is choline in which the central nitrogen has been replaced by arsenic. It has a role as a marine metabolite, a xenobiotic and a human urinary metabolite. It is an arsonium ion and an organoarsenic compound.
21680363	0.88443696 2.0058048 0.044328712 0.1311619 -0.71551263 -1.3935859 1.2102135 1.5913873 0.5517753 1.2602506 1.8980908 -1.0348635 -0.51864076 1.0170708 0.10187125 -0.9580458 0.123781085 -0.3145293 -2.3198514 1.9621193 -2.4868166 -1.9328343 -2.4238396 -0.15088353 -2.1035004 0.3600181 -0.6071318 0.9893604 -0.6089076 -1.2562758 -0.94253224 -0.07236883 0.525611 1.1386998 2.0994847 0.45417175 0.5503099 0.9839412 -0.017884437 -0.03535731 -1.379063 0.68750644 -0.5563112 -0.93913984 -1.548488 1.0671402 1.646976 -0.8693726 -0.67475677 -0.86961675 2.5455265 -1.0678456 0.9383104 0.65476644 2.019324 -0.29780382 -0.051911026 -0.8190219 -1.6619534 -0.8996233 0.5846988 -0.7257576 1.1191543 1.7959318 -0.26237196 0.84840727 0.4813139 0.28659058 0.79243773 -0.39213443 -0.0004952699 1.0849993 -2.8132348 0.27519423 0.13242024 -0.106228426 -1.8233763 0.2990862 0.06677341 0.31603715 -0.23604628 -1.0186107 -0.71297896 -0.22153898 -0.5992367 -0.49536362 1.9064246 0.55707145 1.4062054 -0.009781197 -0.5279734 -0.20525289 0.38981256 -0.39249858 -1.2993203 0.6352651 2.6552212 -0.6271608 1.2161074 -0.10040095 1.6814616 0.99349016 -1.1978085 -0.35722947 -1.0654346 -0.93832684 0.28720933 -0.2261035 1.0727309 1.9157572 -2.0261674 -0.7596886 -0.30629775 0.30430347 1.2746185 0.6574873 -0.20040217 -1.2271079 0.92188454 0.33054492 1.368096 0.08946879 -3.3463235 0.40911472 0.026241615 -1.3176296 2.0360756 1.8778243 0.2171363 1.4445682 1.3100345 0.33639532 -1.7887089 0.96719086 1.5469106 -0.05473832 2.4098217 -0.1748711 2.1441033 0.65003324 0.4619877 0.5959737 -0.5527885 1.0598725 2.2416215 -2.0778713 -0.26196092 2.622018 -1.0386814 0.5009023 1.4025314 0.2711325 -2.637479 -0.6314034 0.09462252 1.006105 1.4841251 1.8670079 1.0901972 -0.43957198 -0.37843055 0.89460623 -2.0834603 -0.11727062 0.2915007 -1.9362556 2.2519016 0.7253203 -2.2156093 0.035505176 1.1174583 1.8398792 0.85858 -0.17797151 -0.36723194 -1.0321968 2.5247436 1.10534 1.9026722 -0.3194133 -0.6109998 0.1995858 -0.9564374 -0.5349474 0.2246109 0.040773362 -0.14458066 0.107211724 0.6239813 -0.14493017 1.14488 2.5799274 0.8255818 -0.7200173 -0.8134254 0.38452792 1.306418 -0.2504175 -1.2192166 -0.19199799 -1.9550405 -0.94778216 2.0810153 1.8928765 0.8977556 0.85827756 -0.08591637 0.48547402 1.7346709 2.1013606 -0.009395845 0.17300454 -0.34973133 0.18709973 -0.08739984 -0.059395738 -0.5051464 1.5853289 2.0860374 0.7376407 -1.1219143 -1.0483098 -0.42731148 1.0448115 -0.9800633 -1.3806987 -0.19934961 -0.33180803 -0.75204647 -0.30655503 0.11190763 1.802418 -0.45080623 0.39237943 -0.05067189 -0.42667696 0.88158077 -1.0391287 -0.035720326 -0.4826456 0.7961368 -0.163216 -0.25996616 -0.6762113 1.3193067 -0.51219136 -0.30774593 0.18212359 0.047444344 -0.822362 0.37863857 -0.19326189 0.88442683 0.5677215 0.5330557 0.84788257 -0.26095712 -1.3924035 -0.026898727 0.3138187 -0.026291758 0.18838182 -0.24300677 -0.3969781 1.036217 -0.5937864 0.6662909 -0.76783335 0.69651 -0.80645496 -0.19138213 1.0893687 1.5499141 -1.50855 1.7095691 0.2874632 0.518412 -1.7735487 -0.07664995 0.19359067 1.0163792 -1.5670035 -1.8866789 0.11219036 1.2329699 -1.5918956 0.3557544 -0.5113561 -0.27121156 0.19500758 1.3003141 -0.75876886 0.36012328 -1.4134425 0.042182446 -0.72468776 -1.2888783 1.4421387 0.98021436 0.72729456	Methylphosphonate(1-) is an organophosphonate oxoanion that is the conjugate base of methylphosphonic acid, obtained by deprotonation of one of the two phosphonate OH groups. It is a conjugate base of a methylphosphonic acid. It is a conjugate acid of a methylphosphonate(2-).
1548887	-1.7221473 6.412343 -4.205636 -2.3890421 1.2197958 -5.136756 -7.094978 3.6777308 -5.4003415 2.6614504 5.5764103 -9.253049 3.5607886 11.838352 2.8229313 -4.3681707 3.8200462 1.2874835 -10.548536 4.7992806 -5.729225 -2.3051004 0.14150585 -9.664509 0.5002964 0.92645395 -0.5417779 7.1494856 -3.8150358 -5.632153 -2.4815028 0.20374681 3.2831755 5.1388583 0.19250628 5.4813423 2.115931 4.55137 0.6863271 0.67410195 -1.1099552 0.180657 1.3836353 -6.5345917 -4.4011083 -3.3263392 6.693408 -3.8771663 -0.3430003 2.0783887 6.4435034 1.2733747 4.1514688 6.5594354 -2.4887435 -0.30424064 -2.286894 -6.7377124 -2.9440105 -1.0796225 -1.4675193 -0.35346156 -1.9629989 2.010202 -2.2629418 2.6721182 -0.60958326 1.7139274 -2.039671 1.9974576 3.1814203 2.6094158 -3.1670072 -1.4969069 -2.629206 -2.8329163 -5.5563283 7.042527 11.1073675 8.374911 4.836887 -4.6018567 1.7270355 2.8087814 0.08329521 -1.0708547 0.42934775 -0.6932219 7.9096417 -3.9617877 -4.434714 -5.524202 0.6340518 -0.7777597 -0.80589515 1.4086174 2.5755618 -1.025445 -6.345853 2.163641 -1.0920117 -6.9691634 -6.2589946 -2.18157 2.2916555 2.8145287 1.7358048 -3.1724627 2.619311 2.7747483 -4.132941 -1.3099802 -6.380962 -5.8471665 2.218821 -2.8539104 3.5074234 0.552304 1.1415257 7.312669 4.8592997 -2.445801 -5.3894396 -2.8561566 7.705587 -7.7067933 7.22817 5.065833 0.06269532 3.301197 7.7092338 -2.9352214 -7.8466663 -0.92598027 8.168574 3.7372293 -1.6392857 -4.6080313 4.6180897 6.291189 -4.2664227 1.018884 0.89213085 5.5597587 9.98392 -8.182144 -3.830044 1.6489483 -7.3540945 1.64084 7.488905 -7.6986237 -14.756867 2.840734 -2.6690066 -2.190251 4.036391 2.8930771 2.1758208 -7.8656025 -0.8442251 1.3044026 -3.4007204 -2.889846 6.936431 -2.3766634 8.878412 4.307059 -1.1173093 -1.3125496 -0.94636637 -0.32117486 7.5775957 -1.0703516 4.6666074 -3.6900706 7.730627 -0.59363735 -3.563454 2.3073318 8.805356 -0.23566744 -6.2424545 -5.408012 5.57671 -0.5612333 -12.175166 3.4166014 1.1301247 0.9616946 11.182224 1.2212782 0.009986794 -3.4478796 -5.2191854 -2.3692846 3.5237443 -0.7302601 1.1272492 -0.7442282 0.13195097 -8.402769 1.2567719 1.7618207 -0.93568915 1.4991748 -1.0186524 -5.744136 8.218732 1.6522489 -1.4414507 11.734294 5.377447 1.4611586 8.681479 1.1799562 -2.391397 3.006232 0.34837157 -3.7333906 1.4763294 -7.66137 -8.4298935 -1.0816033 -10.14082 -0.25351533 7.658087 -4.0537047 2.091604 -4.079985 3.2824986 12.4573555 3.2952228 -7.036039 -0.64114916 0.29029343 -1.0902056 1.1323609 1.4110963 -1.6560585 1.3847742 -5.986861 -5.0422153 0.688216 -1.5429858 -4.1798882 5.666333 1.0572796 -5.6767335 2.050919 3.4124072 7.3575735 3.5618603 0.28852752 -4.4878674 -0.88451385 7.329371 -4.6013117 -0.6399483 -10.049863 -0.043921083 -5.995 -6.4286304 3.7352324 -7.992555 0.6705791 2.2445767 0.1763959 0.45819637 3.2769904 0.5488013 0.6568996 4.1709204 10.5390005 8.074703 -4.543368 2.8371837 7.9565825 1.3002894 -3.3724127 -11.22214 -6.3180475 -5.822957 7.0492373 4.658985 -2.5512097 3.600702 -0.5980527 6.968153 -0.2177976 3.283805 1.9195904 7.295539 -3.1222847 2.5761492 -5.215183 3.27973 3.5105722 2.29598 5.712403	Sulindac is a monocarboxylic acid that is 1-benzylidene-1H-indene which is substituted at positions 2, 3, and 5 by methyl, carboxymethyl, and fluorine respectively, and in which the phenyl group of the benzylidene moiety is substituted at the para position by a methylsulfinyl group. It is a prodrug for the corresponding sulfide, a non-steroidal anti-inflammatory drug, used particularly in the treatment of acute and chronic inflammatory conditions. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antineoplastic agent, a non-narcotic analgesic, an antipyretic, an analgesic, a prodrug, a tocolytic agent and an apoptosis inducer. It is a sulfoxide, a monocarboxylic acid and an organofluorine compound. It derives from an acetic acid.
90659903	0.01281365 3.3568914 -0.35017654 -3.332645 -0.32174513 -8.666972 -0.9185906 3.0987241 -0.0242057 0.95054793 0.7627454 -4.09396 -1.5167657 -2.9560559 -1.745451 -2.790765 0.29961303 -1.5252459 -6.326742 3.306597 -3.4802434 -3.8435621 -3.6635046 -4.126581 -1.8174865 1.0828897 1.3927246 1.8816042 -1.6502682 -3.1513872 0.39942622 -1.255151 1.6075206 5.071879 3.6903932 1.4753006 -1.8111285 2.959799 2.0022182 3.8784277 -2.6687293 2.0143406 -1.3748943 0.11041876 -4.3265357 -0.9326129 -1.2825907 2.177383 -1.7145859 5.7649007 1.8437928 0.12119222 0.44785404 1.9268044 3.9378693 0.5578153 1.141767 0.82282406 -1.2828205 -1.4122355 -0.20969397 -1.0925169 3.4512005 1.9376764 -5.0127406 3.0519044 3.7890093 3.593442 -0.04148767 0.6706152 1.8075207 3.7851336 -5.5952125 0.011285126 -2.5671108 -2.4135904 -5.375452 1.3932129 0.47928005 5.461198 -6.1526074 -4.0767465 -2.9598804 4.677934 3.7194786 -3.6013937 -0.10863465 3.191894 3.4601831 0.27148345 -1.4366658 0.64614844 -2.7078283 4.4796844 -2.11568 -0.9636882 0.9424373 -1.5870063 -1.5236818 -0.06483483 2.561733 -0.35287663 -3.980673 -1.5438299 1.3464369 -0.99391943 -1.0682856 -1.5580258 -1.0194206 2.5918965 -3.2770147 -1.003379 -1.1803267 1.1944441 3.709112 -3.968695 1.052331 3.1020563 2.9387426 4.3808537 1.6055692 0.5343526 -3.5584993 -1.9404975 2.115702 -5.0605435 7.9554796 5.130919 -2.337506 2.0631552 4.759684 0.7048646 -3.6340318 6.7110834 5.907837 0.22616458 -0.52759206 0.8107822 8.04179 2.436928 -0.0016069673 -2.5733285 1.3165382 3.6841557 6.864831 -5.830485 -2.795634 6.1238027 -5.3145285 0.41581753 2.357715 0.7416892 -1.0492439 -0.10594277 -0.1577232 1.5637523 6.6345034 1.6851522 4.550319 -2.4874547 -7.7990127 -0.6503241 -2.370447 -3.4703434 1.0924532 -4.1574697 10.063314 3.6767128 -3.9976375 -0.94888705 -1.0980406 2.7411604 2.9604661 -0.10724373 -0.14344421 -2.131661 6.4082847 6.2503133 -5.041561 -5.4685745 1.7053704 -1.0178218 -4.840509 0.9453438 2.9919012 1.5717614 -0.86673266 -1.9438505 2.3918185 2.3206441 6.4236217 2.789605 2.0059667 -0.3168068 -2.8401253 1.4689099 2.4105237 1.6831794 1.2086157 -0.87003744 -3.6292799 -2.6799586 1.5753158 5.4080253 -0.060482357 -0.98026866 2.5418973 3.182059 1.2750281 3.6330125 0.3369646 -0.22826675 -0.9374281 -1.7828832 2.181657 3.243173 -3.1509907 -1.7323527 1.569138 0.5038916 -0.28819233 0.35317394 -3.4931035 2.577121 -4.545495 -0.86884356 -3.3117118 -0.05580552 -3.111216 2.9290469 -0.9904566 1.8536906 -4.025151 -0.4417042 1.0583465 3.6274922 4.288306 0.03972469 -2.0784223 -0.39196593 1.4731768 0.81040907 -1.9143454 0.67736614 0.8499448 -3.4918363 1.3348651 -0.85537016 -2.0239007 0.22454259 5.2685885 1.3948348 -1.8030459 3.002636 -0.010151684 2.767966 3.6782534 -5.492051 1.1546552 -0.3230242 -0.15661706 -3.6101906 0.17572644 -0.27354926 0.89320546 -0.87851816 2.7897081 3.0630178 4.1985455 -1.6081772 -2.4207423 1.3048481 3.2508876 2.3048747 4.9300623 0.85470605 -0.7783239 -1.3371135 -1.252424 1.0707068 -2.7371893 -1.7621764 1.5654597 -0.29553086 3.306179 -2.816673 -0.53458357 0.18213247 3.0677154 -1.1558946 6.058033 -3.3035123 4.022602 -1.8207644 -0.42651224 -5.262884 0.3678128 -1.7325158 3.0945115 2.4554338	3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine is a dicarboxylic acid diamide consisting of 3-aminoalanine in which the alpha-amino fuunction is acylated by a 3-carbamoyloxirane-2-carbonyl group. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It has a role as a bacterial metabolite. It is an epoxide, a dicarboxylic acid diamide and a beta-amino acid. It derives from a 3-amino-L-alanine and a fumaric acid. It is a tautomer of a 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine zwitterion.
40430269	-3.5048566 5.1693106 -0.84999764 -5.078821 0.52666014 -7.0371656 -6.598192 2.7800865 -6.2670736 2.8728347 10.317153 -8.40231 2.6293683 8.947428 5.3062096 -0.32006922 1.6392561 0.036042497 -11.677883 5.531579 -7.202148 -5.471846 -1.3158331 -7.6946716 -1.5438608 0.44936603 0.5386898 9.694785 -3.484434 -3.9061244 1.2214031 -3.996143 2.1257641 3.56435 2.3023484 7.173547 2.1087892 2.8978815 -1.3946754 1.4628323 -3.4273908 -0.8842449 0.08738595 -4.7390146 -0.48223975 -3.6753461 8.926017 -4.0365734 -0.48883724 7.3754 7.925128 1.1895492 4.13335 1.9443719 0.23615128 0.17806399 -2.5143085 -1.7808706 -4.078224 -0.81712973 -3.3915088 -2.1571507 0.4020402 3.9095027 -0.30048105 1.9134287 1.5406454 -0.64395237 -0.33832616 2.254235 1.701896 3.172299 -2.7622275 2.460001 -4.1660676 -0.77263105 -5.3748126 6.9452004 6.3764663 9.205355 -1.2195028 -3.039559 1.6639867 0.1321899 0.46124154 -4.561538 0.5904329 -2.6695468 10.635869 -0.81094056 -2.5217257 -6.1600776 0.13919675 1.2831926 2.0466754 3.059133 0.44523615 0.7934104 -6.352962 0.73974025 1.9209114 -4.1249356 -7.2737126 -4.5801854 3.504355 0.5801552 -1.8087385 -3.6159613 2.0219157 1.2353039 -5.296939 -6.9773407 -6.5195236 -0.85187596 5.9752975 -3.6956558 3.332694 2.2353406 0.8779222 4.944942 3.1368835 0.20110789 -5.1881957 -0.91344714 7.3700547 -8.414055 6.4576373 7.067566 -3.0819747 0.27670217 6.769236 1.0699581 -8.630646 2.5263886 5.195572 2.3814893 -3.7981417 -5.141651 5.525429 2.8901753 -3.7778964 -1.2278131 -1.0436685 4.779003 10.0316 -10.58271 -0.54305875 2.175592 -7.32182 2.1586895 7.6756315 -4.5379276 -13.657315 3.1834679 -1.003672 1.1030774 5.777289 1.336517 1.0476089 -6.618207 -3.1995966 0.83083075 -2.4228575 -5.0439353 8.194903 -1.9786981 9.726762 5.3383646 -2.6200864 -4.533934 -1.2250775 2.8348954 5.193483 -1.9070159 1.1196398 -3.7728732 6.473415 1.4636347 -8.15181 -4.560846 6.462731 -1.4906955 -6.113821 -1.2917373 4.616332 -0.49912348 -6.012827 2.7936292 0.41834903 1.9429036 5.578021 0.9565525 0.15512186 -2.2218127 -4.8168044 -0.43859017 3.204741 -0.4895265 0.83709323 -0.82293904 -0.1485553 -8.217762 4.2719784 3.8480535 0.43132862 -0.37260863 -1.5497751 0.06492777 6.7558107 2.668115 -1.4143994 5.081198 1.5440199 -0.03428535 1.6979386 1.4355739 -3.4262946 4.6413293 0.7910552 -4.1785607 3.4030669 -6.5760546 -6.9163237 -0.5292829 -8.936558 1.0558438 6.1507893 -1.1784693 -1.2256418 -0.50599617 1.6443005 9.503916 0.7596518 -3.5143995 -0.014018059 -1.5447972 -1.4286838 -0.22072273 0.0008381121 -0.28166446 0.02755583 -3.1229095 -0.13278112 -1.8812661 3.1431096 -1.167752 -0.08658287 -0.090616845 -5.318894 4.1224933 1.2761363 7.5246468 6.1881514 2.1488857 -5.56083 -2.5403054 4.154586 -5.736987 1.6500695 -2.6531513 -0.23498593 -3.3947892 -4.800033 0.5344948 -5.793905 0.9469993 1.2351096 1.9067354 3.9926744 4.1352706 3.0396025 -4.4199553 -1.8483278 7.0113673 11.509012 -4.718769 5.154591 5.6135817 2.5145705 0.41276526 -10.007493 -7.428007 -7.6529245 8.5617 9.440048 -3.4277375 2.9963477 0.7699819 6.8951793 0.72758746 3.3169005 1.1279198 7.6209564 -6.1898756 0.06162567 -5.518841 -0.38477534 0.6804061 1.9277116 3.7272813	Arformoterol(1+) is an ammonium ion resulting from the protonation of the non-formylated amino group of arformoterol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an arformoterol. It is an enantiomer of a (S,S)-formoterol(1+).
56947150	1.3572577 7.3770337 -2.5653405 -2.019053 -2.7870824 -4.867193 -4.3544292 1.4184886 0.935919 4.4843073 3.0803437 -5.5224547 0.06303796 1.7861497 0.50161433 -2.560729 4.254628 -0.7521495 -10.031479 3.4596581 -1.4677938 -3.200285 -5.8418856 -1.3215876 -5.0495515 1.1455965 -2.8132944 3.6890965 -1.5898091 -6.2775598 -0.1313545 -0.46391636 1.6156294 6.5876427 7.1063566 -0.83547664 -2.7891269 3.8713784 1.9716113 -1.1687846 -4.144408 3.1585252 1.3120335 -3.2345922 -3.4019306 -0.050919652 -0.3437515 0.12933208 -2.28655 0.8934665 2.7450387 -3.7814872 1.360892 0.71369946 0.84589773 3.6230001 -1.4348993 0.07393739 -3.6521468 -3.264595 3.4080215 -1.9873366 -0.58220315 7.241628 -4.735939 0.37172252 1.2744818 4.089581 -2.7244844 2.350995 -1.2612929 3.5843618 -7.524973 -2.5802877 0.7513301 -0.5869116 -1.8001782 6.6246896 3.989508 7.863703 -1.7519634 -3.513467 -0.5827054 7.525569 1.5287718 -2.7121735 2.7034912 1.0453022 7.3360047 -4.750558 -2.743437 -1.7454672 -2.3976853 0.61018777 -3.2703924 3.5487907 0.69439447 -2.1904523 -2.2138944 -0.43953556 4.084758 -4.928001 -4.8503776 0.21090949 4.8213243 -0.9814442 4.254489 -2.6810055 -2.7718658 4.812831 -1.0087045 1.4863132 -1.6261293 -1.7617847 10.225051 -1.6038741 1.8243184 -0.93667555 3.389126 4.539366 -0.20656581 -1.8378938 -7.8248415 1.806738 2.958792 -6.27625 8.576168 3.8740184 -0.038088024 4.661351 3.0919414 -1.2540233 -6.8986707 4.817557 10.386086 1.7760748 2.659506 1.7623558 7.9478664 4.4467916 -0.065301046 -1.0146445 -0.3983534 2.0212855 4.90645 -3.159051 -7.0542703 8.228252 -4.7197266 1.431713 3.0711732 1.4135774 -7.9893527 -0.38926005 -2.762848 2.2192023 7.167791 4.423677 3.8136299 -6.0125237 -2.7334392 -2.0138109 -6.257319 -0.5645561 -0.30271107 -5.714047 13.9180765 4.254801 -3.1456664 -0.95462596 -1.2551041 -0.047945656 5.444796 -1.3741145 1.815229 -0.25784 1.7840043 2.9338403 0.71402204 1.7499199 -2.7645996 -2.4755416 -4.398193 -3.5941865 4.968295 -1.4559901 -3.1268523 2.7562897 1.3004096 -0.26270497 9.73899 3.5769777 0.87293524 -1.7309786 -0.52366084 2.3003185 4.858049 -1.535214 2.4500923 0.7270893 1.2618595 -3.3127222 2.5138762 4.83255 1.9202732 1.3826435 2.8486247 -2.4101858 3.077318 5.039584 1.938392 4.576337 1.820635 0.038510688 5.766804 2.649237 1.1491122 2.4442954 0.6658186 3.6282613 4.2394667 -10.115401 -2.0321052 0.71091986 -7.5510607 -3.5174935 -1.0137897 -5.4812813 0.30471218 0.22548576 -0.09493103 3.2395606 0.98794913 -1.2353382 0.75216365 3.5383496 4.534919 0.25963858 0.69139683 -3.6327074 1.7550964 -3.7237487 -5.0126214 2.7963076 -3.276662 -5.335421 0.71703196 0.8409386 -0.8130969 -2.0635815 5.848087 0.64500886 0.74673617 3.9446638 1.2337706 6.0001497 1.8573486 -6.3089767 1.247309 -3.5922456 -3.8388512 -2.3128738 -4.6533833 1.8659816 -1.0755934 -2.4204433 1.0088971 2.2515152 2.579025 0.8942165 -2.004514 2.220737 0.47646663 4.1123176 5.64012 -2.3426673 1.2062047 -0.43913418 -3.184445 -3.0790427 -2.4240649 -4.6125574 -1.4928931 1.2347777 2.4806113 -6.3647795 -3.0107632 1.4175849 2.474395 -1.6881204 3.7718475 -5.3384433 7.5095177 -1.656591 0.7742372 -7.7927337 2.2771857 0.5940273 1.3810078 2.7663312	Saxitoxin is an alkaloid isolated from the marine dinoflagellates and cyanobacteria that causes paralytic shellfish poisoning. It has a role as a neurotoxin, a toxin, a sodium channel blocker and a marine metabolite. It is a carbamate ester, a member of guanidines, an alkaloid, a pyrrolopurine and a ketone hydrate.
129626735	9.123964 20.867123 6.892465 -10.201426 7.093417 -26.02141 -5.0810595 17.848957 3.2968304 14.022717 18.383162 -17.139862 -1.4211757 5.854147 4.380607 -11.915171 3.7024503 0.55194294 -33.528473 11.755093 -24.160788 -19.921965 -17.869608 -20.834356 -17.68659 10.285712 4.7817664 18.926222 -10.327364 -16.939232 -0.6382539 -4.2790585 1.4267621 17.333523 20.776575 10.257769 1.5730058 22.753395 -1.6772165 8.613565 -14.468459 -4.3368 -3.825971 -8.422753 -19.958569 1.6470726 6.842589 1.0688918 -4.2259617 9.794451 24.513924 0.29932255 14.895193 12.213131 20.002222 -7.8272715 4.556858 -2.6535459 -8.746089 -12.333678 4.4400315 -15.713816 10.158746 17.23282 -0.06974737 -0.17496833 7.6474423 0.71404225 5.433867 1.1996747 0.046244197 6.162408 -20.7239 9.274616 -3.0212893 2.3769145 -18.139994 8.399704 6.495882 6.2007837 -11.179533 -11.430921 -1.1968431 9.621924 3.3489125 -3.419677 14.550699 10.088389 20.143312 -9.798419 -2.5363388 1.37024 6.9878483 2.4222817 -7.1622095 1.3488748 15.05889 -1.7202474 6.920988 6.5547805 11.526184 10.824624 -12.088134 -2.2464776 -5.437096 -1.7801874 0.3698138 -0.49316078 8.279852 24.551474 -20.361027 -3.3229856 -14.012881 -2.3855271 16.135653 -0.72835714 -3.30603 1.5101174 16.667313 15.928468 23.192516 -0.7925694 -28.060453 -1.2297518 12.45578 -27.159193 30.125444 19.939001 -1.0651321 21.356964 17.169895 -2.0942502 -18.742609 19.579147 26.308369 0.99868596 9.431321 0.42500684 30.984093 13.620243 -3.5615203 -5.866494 3.8364325 18.395863 30.522873 -27.27538 -5.6575756 29.026413 -23.353455 3.508584 15.3942795 1.6196065 -24.608997 2.4449708 -6.65732 5.805646 20.195526 23.55611 26.299973 -9.830035 -16.224895 3.6029184 -22.204897 -13.680773 11.484244 -11.328232 28.906616 14.09742 -19.912424 1.6392416 7.880724 16.210724 9.885318 -6.882862 0.09389794 -7.576137 28.453411 12.9060545 -4.1611533 -12.467424 2.1486416 0.04717662 -9.181446 -1.8833466 14.148718 2.1854827 -3.5482426 -2.5263665 6.346502 3.596312 14.88336 17.795847 0.61340135 -3.5574188 -7.7264876 4.9121885 2.6443439 -0.94781184 -1.496098 -1.7351581 -11.424805 -10.724564 12.329316 18.370798 3.1791053 0.91962135 3.0745974 -1.8652395 13.664505 14.081412 1.5887984 1.5958276 1.5215764 0.98797745 -1.1602863 10.70751 -7.8843813 6.386342 15.896815 -1.862125 -4.0822678 -6.323005 -10.125798 9.024329 -23.568647 -10.361079 -5.7941837 0.21017791 -1.9272803 1.4464458 -1.6597484 14.006323 -7.6925626 -7.8878875 2.9546857 1.6373978 21.753132 -4.6023436 -3.1496348 -3.9796567 7.255227 -1.1007115 0.616892 -7.9738026 14.736558 0.30157936 4.0225124 -7.1935935 -5.117227 1.8581722 15.6987 7.1731844 5.2737617 1.3883975 -2.6390836 6.8056445 6.6422462 -21.805069 -6.646139 -4.621862 -0.048535317 -9.575529 -2.8494895 -5.1823864 9.266897 -3.6722512 5.796573 1.2748286 13.390544 -7.6706815 -1.0664622 4.421367 13.691827 0.06435764 23.186749 8.245389 -1.9089631 -14.887569 3.404857 1.8370329 1.0364226 -8.2245245 -10.221699 0.14614516 17.5695 -7.308936 -0.13823344 -7.527368 10.061221 -2.6437004 20.181322 1.7611485 17.315184 -7.472155 4.468568 -20.228857 -1.6099136 8.568491 8.043525 9.119046	2-hydroxydodecanoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxydodecanoyl-CoA; major species at pH 7.3. It derives from a lauroyl-CoA(4-). It is a conjugate base of a 2-hydroxydodecanoyl-CoA.
86289640	-6.2155766 13.128946 5.8101516 -0.98819166 0.68813217 -37.464024 4.818744 -2.747424 23.25469 7.740975 -2.0413234 -8.573965 -20.65838 16.459251 10.8761425 -3.2071922 11.823867 -16.867523 -47.577534 21.249924 -12.050446 -30.358786 -20.207346 -7.530762 -17.955563 5.1518726 2.7704563 11.94457 4.3196025 -11.652892 5.17869 -2.9865463 4.6339498 16.720112 34.477547 -1.1694105 -9.856135 19.236488 2.5272958 -0.29201704 -21.446575 7.5180516 -4.626205 0.8416401 -4.950573 -1.7160236 -2.4733436 12.0687 -0.3807864 40.79801 13.084153 -6.2598844 19.662941 0.12196037 30.569975 2.1509154 -8.835172 19.542398 -7.5910172 -2.0633087 7.8709903 -13.524994 1.2771643 11.12789 -11.727338 -0.28123152 8.244892 9.681007 -1.3338752 -15.747336 0.42544615 7.912142 -21.579697 9.300909 0.6478399 -13.514077 -33.70411 21.783709 -0.6788756 6.112469 -20.270603 -12.486253 -9.6155405 6.355145 10.580254 -4.835361 16.322796 2.7112796 14.150853 -6.963999 -3.8831832 -0.6832088 -1.452059 5.59602 -4.204491 -8.590178 15.239622 6.2309546 3.0838447 -8.242056 19.020393 -4.089748 -25.1109 -0.1915533 20.14333 9.186707 -2.626075 1.3505635 1.5776942 8.968584 -15.114482 12.628595 7.924616 -3.6274383 27.752502 -18.885939 -6.6356983 10.354169 19.862656 13.996872 17.323492 6.8739986 -19.981537 -7.4662848 11.995026 -38.436676 32.202194 14.107936 -25.969116 14.871052 -1.0202675 6.723438 -24.507944 32.010284 40.741554 9.046457 9.493689 -7.326582 27.69092 27.210516 -15.870777 -0.8580592 5.845035 6.5823617 39.614048 -11.501547 -15.137877 30.018684 -25.059317 3.4636798 16.269604 8.282078 -17.720425 8.168959 -1.0616033 9.531061 34.995728 17.098104 36.26911 -10.080754 -34.244755 3.8683555 -15.179494 0.20368823 10.303051 -4.0261774 52.892242 15.622859 -21.265303 -1.5184232 16.538162 23.24053 13.266181 -2.359312 -6.443221 1.1586367 21.210218 22.942902 -5.691129 -3.3466766 -21.922523 3.9953725 -19.18554 -0.29470938 0.644399 -8.83417 4.4383855 -14.338858 6.498637 -2.0132906 11.652857 10.535726 5.4082026 13.122207 3.5817719 11.784067 3.0678809 1.2668132 4.3920083 4.345578 2.8554378 -2.0345953 10.76664 26.592823 9.938811 -0.6916771 -5.4732656 2.0696263 -0.7219052 14.637251 3.9849753 -5.6513615 -15.011584 -7.96348 -10.732767 15.924386 -1.6759822 1.4509097 6.8319483 -11.508949 -4.416148 -3.248981 0.34268838 17.268942 -7.5538163 -19.0068 -18.65701 5.2429323 9.866302 8.149857 0.6400956 5.0502324 6.1234546 3.16549 -5.686288 2.1159215 20.162943 -1.8762302 -26.444374 -12.494246 -7.393379 -2.4982605 -2.6949625 -3.722472 16.412167 5.392435 4.242854 -13.625244 -4.2910233 -7.1965017 6.9484916 6.154964 -13.126962 13.470259 12.743942 16.785244 0.4266693 -27.345554 -11.512304 9.744598 -15.848092 -9.394861 3.3702288 -2.4098747 3.51703 -6.1878233 13.057181 9.734454 19.250568 -2.6697206 2.1863456 -1.6373321 1.8462973 1.2038753 28.088144 24.76276 -3.5292683 -12.236289 13.206539 12.453321 -0.34733325 -6.5336127 4.905744 2.4877207 17.43618 -16.42523 -12.400741 -9.293748 23.681194 6.8738375 6.9389753 -11.934488 32.58648 -4.295603 6.4353957 -27.968325 -4.865577 -8.562231 14.112559 6.2328753	S. flexneri serotype 1a O-polysaccharide (O factor 9-negative) is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue. It has a role as an antigen.
64972	-1.3288264 2.5117033 -2.5048475 -0.60139936 -2.6750414 -6.3626018 -5.574583 2.2096424 2.5613933 4.752696 5.015457 -7.6264634 -2.7361543 13.889587 7.1184597 -2.539116 10.217058 -0.57706755 -16.067154 2.3987641 -5.4608903 -12.338416 -1.8774049 -1.9894577 -1.6469631 2.124745 -1.5523298 11.644155 -1.2373672 -6.3603764 1.5341733 -3.885327 3.149811 5.6711583 7.425774 1.7242513 -0.17419079 4.8756285 -1.3106004 -3.285682 -1.6742715 1.7884147 2.6565328 -10.662354 0.9850555 -4.943602 4.76653 -2.7210376 3.3316998 8.403493 6.3010783 -2.7665498 8.221906 4.0087757 1.969639 4.514008 -6.1072965 -2.0225835 -3.3841696 -1.9276383 3.3655863 -5.130986 -2.7157996 5.541232 0.33393714 -2.2110617 4.4319468 6.6476727 2.216078 -0.100654215 -1.9941435 -2.8269677 -7.03457 0.069099694 1.0444872 -4.7676873 -5.0205536 11.807754 6.9481697 6.407631 -1.6761618 -1.9678645 0.6293065 2.4310453 2.6540117 -3.0818527 1.2523446 -4.9156084 9.9317465 -4.0000353 0.35252923 -1.4418032 0.33091122 -2.6823092 0.73972327 3.3851087 2.1334724 5.0446196 -1.0359015 -3.1692474 0.9671259 -9.1694975 -7.1895113 0.0752583 5.5949807 5.034467 1.8267748 -5.019737 1.6597816 1.7373781 -6.624482 1.6529083 -2.8742595 -1.9849231 8.698803 -4.3882284 0.88297355 -2.1395435 6.7815495 8.406556 6.4720135 1.0726857 -3.6611671 -2.4354634 8.355512 -12.343741 10.4043665 4.332474 -6.207712 8.158695 4.176826 1.8677635 -9.79692 5.7959256 14.240527 5.914553 0.03160146 0.12553044 5.9903255 12.237661 -4.659759 -1.9752204 -2.7991898 4.8618293 8.897093 -6.493358 -3.140082 3.3759031 -9.657984 -1.5968592 3.2615488 -3.0437205 -15.4303255 4.1226053 -3.5980291 -1.0171471 7.5077605 3.2327104 4.8508687 -7.6940994 -5.3654766 3.0048573 -0.70944875 -6.2059693 6.2969418 -0.25763112 11.416886 7.9708257 -8.174859 -3.8533547 2.7802172 10.818462 4.079678 0.09833069 -1.9696108 -2.9778497 3.2064004 3.7698662 -2.4505675 1.2850718 0.8840143 0.2783145 -8.936187 -4.545668 3.4285269 -2.6210139 -8.310819 5.2774563 3.451224 2.388787 3.648357 2.5633435 -0.5851417 1.8809693 -0.23032448 -2.6811943 4.2040844 -1.6482668 -0.16482261 1.2003922 0.9424131 -5.7930174 1.887091 7.1253786 -2.0010176 0.9480537 -0.06811593 -3.6832461 3.5506096 1.6330404 -3.6015463 4.8082604 0.25014913 -5.700837 1.0015967 1.9811468 -0.11837534 3.5001144 -0.9863206 -3.436595 2.063489 -8.23852 -4.744635 -0.046176404 -4.975574 -3.6483855 2.398475 -2.4839437 4.7114754 -2.6212144 6.176573 7.56459 4.9838324 -3.3962743 -2.0188916 -0.9273208 2.3921585 -0.026611578 -3.4795716 -7.0139384 -1.0757312 -5.240543 -7.1578813 0.902961 1.4633737 -0.5175548 4.4739523 0.5184958 -4.2777314 -3.5138307 3.5901513 5.7755184 1.8533494 2.979135 -0.7501304 1.2336835 6.096239 -5.6180797 -0.44849378 -5.8320775 -2.88482 -2.8799584 -5.6746163 2.9791498 -6.110532 0.37468052 0.56123215 -1.5665752 3.8494558 3.4629815 5.2947593 -6.395211 -0.80132425 8.493519 9.008105 0.16300833 3.0455828 5.712543 2.0040069 -1.0783325 -12.192859 -3.9547517 -4.623813 8.909262 6.115643 -4.767591 -3.213846 -0.673867 10.645287 4.2352386 1.9562851 -0.75445837 11.602995 -3.0135868 -0.2732815 -8.288977 2.876089 -2.8578951 1.2617079 5.874267	(+)-calanolide A is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10R,11S,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is an organic heterotetracyclic compound, a delta-lactone, a cyclic ether and a secondary alcohol.
5083	-2.0465004 10.035231 -6.690325 -2.6702435 0.7807925 -8.3761215 -10.94244 6.4863324 -4.7300634 4.5657096 5.3786445 -11.501634 1.0058808 11.707402 3.9632668 -6.2604876 5.410137 3.9527307 -13.889075 6.349635 -6.067905 -1.1694814 -3.1970737 -9.318995 0.6310772 0.40452167 -0.90591127 10.222583 -5.2747846 -10.669036 -3.6339772 -1.4291704 4.11822 5.5261188 1.9201955 4.115569 1.5754871 4.3003807 -1.9934083 0.9177562 -0.73994404 1.810862 3.0336962 -5.495084 -6.7222133 -1.7391385 8.839986 -4.2886925 0.3144015 -0.047833167 9.32091 -1.8984767 5.2463455 6.758887 -5.283111 -5.177889 -3.7154932 -10.922744 -7.0342436 -2.78445 -0.59557784 -0.60131234 -0.85946304 2.9100025 -5.5133066 3.7828765 -1.778435 3.5808325 -4.7569046 5.1678615 1.5791328 3.275452 -4.504735 -1.3166862 -2.1711607 -3.9914072 -5.1736865 8.47792 10.822871 13.906567 1.7672426 -5.5003977 0.40450445 6.3228316 -3.0868595 -1.3859361 4.229687 -2.299142 10.29362 -6.170115 -3.4756114 -5.0738535 0.91995084 1.1733801 -0.7382802 3.2794716 -1.7443254 -1.8841021 -6.7150197 2.523645 -6.4236283 -3.7177281 -8.428224 -1.0200232 5.208555 -0.30836508 5.18938 -5.7376056 -0.78772676 5.561506 -2.0509598 -4.8705635 -8.384147 -1.799743 9.877388 -5.0555916 6.4088874 1.6549805 3.229888 11.183124 3.4562526 -3.3531911 -8.6007 1.2100403 9.854186 -9.710069 10.751758 8.594914 3.2649589 4.569188 12.467507 -2.5309517 -11.267251 4.2891107 12.951193 3.5250864 -1.6982565 -5.148042 2.6944132 11.782968 -3.5216947 -0.8119124 -0.5200089 7.2861786 15.892897 -6.563343 -4.4497066 6.1263957 -8.852128 1.3020506 14.120629 -5.7174454 -19.522863 2.869217 -3.8034093 -2.8688664 5.270553 2.9278662 3.0162404 -11.3141 -3.0953312 -0.7724761 -11.613284 -4.1825123 8.368275 -7.989589 14.339981 6.4818163 -5.3064775 -4.127878 -2.8691537 -2.0796778 11.1125765 -2.0378418 5.80741 -6.047905 6.124792 2.3321283 -7.291718 0.38948417 12.124161 -2.5479531 -5.3293962 -4.91297 7.1204705 -2.0050385 -11.365984 7.304883 -2.2590408 1.2728378 12.786686 -0.355392 -1.6576918 -3.1039848 -9.834371 -2.0359976 3.0825524 -1.8015802 -0.4752493 0.75223565 2.8775125 -16.118387 0.35768184 2.6733217 0.64319646 4.5883207 3.9892228 -7.3511615 9.491042 2.276128 0.22209272 12.597191 4.382499 4.8166585 9.042161 1.8933914 -3.6647575 4.528442 -2.6365418 -4.2181506 3.8079586 -13.753522 -7.7129135 -6.028094 -14.0901375 1.4953493 7.145335 -6.857762 1.8632255 -5.1638727 2.7860897 10.972917 2.6003199 -2.819336 -2.9144163 -1.0413519 0.7607737 1.9800656 3.676031 -1.7114779 2.982564 -12.1221075 -9.432527 0.26888424 -0.6554372 -5.4690757 8.391875 0.22473688 -7.713722 3.6237211 8.972033 7.483014 6.7002935 -1.6906587 -5.511176 1.9091771 6.471771 -9.444243 0.9515391 -11.48363 0.8747981 -6.7789435 -12.403242 3.9833965 -7.65678 0.1833643 -1.47903 2.1329207 2.2132301 5.64967 2.4654646 -3.9860687 2.8102999 14.712264 13.267407 -4.138822 4.898942 4.354258 -2.7103589 -6.454316 -9.650279 -9.765076 -7.268049 7.28633 5.985687 -4.949484 3.4907916 -0.021826997 6.324888 0.39834306 2.3739412 1.0002007 11.872583 -5.866728 4.440248 -8.007494 4.7623777 2.6350756 2.48602 5.6556015	Ro 31-8220 is an imidothiocarbamic ester, a member of indoles and a member of maleimides. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It derives from a maleimide.
52952322	6.568256 12.175614 -1.1414375 -6.28978 -5.604048 -14.555503 -13.629304 0.6700501 0.45114237 10.589651 14.27976 -7.9378147 0.5912855 12.628397 5.9623475 -3.375413 16.735748 -1.5572062 -20.171852 8.13647 -2.5707033 -15.402771 -8.724054 -6.1187277 -11.0160675 -0.12831083 1.9348544 21.508104 -2.3329427 -11.066688 1.9551929 -1.9024198 -0.6141685 8.785449 14.335131 1.2218318 1.4126661 9.371877 -2.1432874 -1.8289903 -7.4639378 9.506833 11.7378645 -10.235273 -2.5638385 -10.904274 4.7333245 -3.3411183 -1.2603084 10.21358 14.012512 -7.449439 8.5225935 2.235055 5.439659 5.9275637 -8.385282 1.1763726 -6.9009886 0.42648706 6.2674575 -6.903072 -6.4963927 18.844406 -5.0313754 -0.25729108 5.5974436 6.162675 7.22977 -4.6138496 -6.2032723 5.695449 -12.665267 2.1410792 1.4566054 -4.404622 -16.053522 19.139143 7.408397 13.56125 -2.7404106 -4.475802 1.1821057 8.050408 -1.1661383 -6.0637174 1.9751945 -7.9004807 17.163385 -6.6449795 0.550997 -5.125777 -0.21910314 4.0064898 -4.697986 2.7797973 5.6143713 4.0703697 -6.175939 -7.436712 2.228919 -15.985871 -12.643245 -2.8852692 10.529875 8.766586 -1.7018626 -19.523222 0.62989426 7.991097 -6.7408433 0.770179 -5.746505 -6.8132687 16.05465 -8.981795 0.99809414 1.6992962 7.3567553 11.636751 6.6106987 0.56951064 -5.358126 -5.2029657 16.678925 -25.360914 18.02433 6.338227 -3.3922913 11.211641 4.8180814 0.98698306 -14.617741 11.819504 17.058744 7.3519254 2.1016047 -2.2226732 11.142138 17.364328 -4.6206656 -0.8957596 -2.5171509 4.846182 15.195002 -15.048532 -7.02438 9.608188 -13.271896 -1.2735131 4.951765 -2.5134604 -18.892036 3.429022 3.8822923 -0.5491774 8.423455 7.304579 13.429703 -15.2782755 -14.35283 3.348149 -3.842481 -7.949464 -2.6399624 1.3471462 24.000608 14.347619 -17.89187 -6.110755 4.085933 10.7501545 5.34013 5.0853944 -3.8743796 -6.5550385 6.445338 11.335327 -5.9572167 2.6023629 0.8751466 2.0159597 -17.84196 -3.9137268 2.4589942 -1.9305902 -12.31691 2.021099 1.6633217 0.09211669 10.490031 2.1387527 2.9839146 -3.179077 3.3907099 -1.5829618 16.147339 -0.63637835 2.1908896 6.008842 -0.8940507 -5.4507837 5.169832 15.829512 4.0747347 1.5600963 7.744661 -0.62944037 9.193578 8.799456 -0.030022964 1.1509005 -3.132793 -12.6825 3.2004824 5.1235065 0.07584057 -0.8485812 3.244729 -0.51142114 6.062827 -11.215934 -11.196644 2.0711968 -8.55263 -6.1163673 1.9768825 1.7941854 3.5849307 3.3780434 9.044929 11.4846 4.308504 -3.193911 -2.8799074 2.5632615 2.2763865 -0.6422259 -7.7737956 -10.251375 -3.374778 -1.3972951 -10.261873 2.10374 -2.9886951 -5.341394 -0.77334976 2.5288615 -8.55976 -4.9943366 4.3023787 7.0114517 -4.716509 -4.229997 -0.22056726 8.652552 5.7986155 -9.9036455 -0.41154966 -3.5815685 -8.031345 -4.2246566 -5.6055584 1.152626 -8.482892 -3.1964183 -2.1964269 1.1660082 4.6847496 1.6117194 0.51555246 -6.9594564 3.341684 13.050896 13.450189 -0.5697174 1.6574258 5.219411 -0.4702611 -0.63119274 -18.953577 -7.285067 -5.9312997 9.598833 3.0823572 -8.782725 -3.2123585 -4.987389 14.802353 2.4486136 6.2043414 -0.9752082 20.539806 2.7399364 -1.4642386 -19.198137 4.9953146 -3.4012647 1.1956066 13.407226	Ohchinin acetate is a natural product found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cinnamate ester, an organic heteropentacyclic compound, a member of furans, a limonoid and a methyl ester.
71296208	6.6743336 10.249084 4.9728136 -12.717801 3.7015448 -10.828533 -5.4140396 12.267416 -7.8341074 6.298445 12.275298 -14.0247965 1.7747157 -6.620216 -3.978972 -8.801388 -2.718688 10.805916 -16.671389 -1.1618074 -11.518721 -6.6477594 -0.29836386 -22.094894 -6.088176 12.7638035 -0.18914407 14.3905735 -11.801595 -10.321058 0.95286655 -9.3775625 -2.5749495 10.045293 12.697999 10.031863 -8.509659 25.63382 -3.6106377 12.5227585 -7.0265884 -14.609638 -1.9686888 -7.018673 -18.569593 0.014272384 -3.2661715 5.8463225 -2.4734042 10.123973 16.045847 5.934169 10.906532 10.346691 10.8147135 -13.63521 3.1795428 -4.2915406 -2.0451138 -5.569511 -2.9105983 -19.64677 2.15477 22.34475 11.379 2.0814757 -0.2147896 -3.1790059 9.011002 -2.794529 -1.1356728 -1.8099493 -10.219856 11.195355 -4.521397 0.54665565 -4.7152195 10.524379 2.5301042 3.403029 -11.791478 -5.116196 -0.5201334 10.365748 3.5804532 -0.14407119 9.133303 8.436375 22.107471 -10.766032 4.4980044 11.587844 10.132726 -2.5992942 -0.59511626 -1.2268897 7.578022 -1.8818563 12.01812 13.0230055 11.496651 9.171422 -9.2610035 -1.6484913 -18.870184 7.397977 4.193704 -0.11394772 6.94176 17.95589 -8.868144 8.506542 -14.066161 -1.8138826 4.6646485 1.1667657 -3.3737557 4.437616 11.977034 14.815672 22.364506 5.5017686 -16.231781 -1.8283768 7.769277 -27.042814 14.82655 20.58037 4.978853 12.919687 20.642836 -11.727483 -8.338906 9.541543 14.34804 -3.064332 10.471361 6.019878 24.550379 0.33002758 -11.555283 1.4351733 -1.3216735 8.769294 21.413567 -27.743977 -7.6111355 21.891281 -14.610691 3.4795387 7.770962 1.743484 -13.159531 2.725891 -9.341082 7.9325166 12.522291 20.88475 27.483246 -1.6817722 -18.868147 4.3982925 -12.363797 -13.961145 13.6599 -0.024805967 12.632231 16.571304 -12.079407 13.596525 10.278616 17.022936 -2.484763 1.141868 -5.2783875 -2.746697 26.107267 9.807406 -18.926575 -23.553112 2.071484 3.149717 -9.196342 2.1072817 11.716084 7.693599 -2.8502758 2.080359 10.078013 15.715192 3.9944825 25.227531 -3.9908442 -0.4924416 -3.244768 0.65855443 3.3597107 12.57927 6.4396276 2.7637537 -16.366367 -3.055299 7.73527 9.16645 4.160408 -11.876212 2.2195625 2.3017685 1.5197029 4.7681293 -9.013954 -3.1155355 8.9108305 -16.041204 -1.1337008 -1.3769099 -12.171887 -2.4261758 19.431477 -4.6934853 -7.32644 9.565541 -10.996317 9.581163 -32.736523 2.405206 -8.411801 0.8711277 -12.700733 11.927782 0.7388772 6.0330725 -10.710446 -9.805509 2.240297 1.5646133 23.376438 -0.74407583 -7.6564393 2.0893736 -0.061922833 -4.7317553 6.372993 -6.146638 7.900951 5.3151183 4.959946 -3.4543962 -5.2883143 12.898399 10.66577 -2.6270976 -2.3508205 1.0618248 2.8912811 -4.10641 9.979345 -15.296034 -11.441463 -7.473277 4.119805 -9.970871 0.98018223 -8.887391 12.52963 -1.8565423 -1.137999 -11.8873205 13.554007 -6.964606 -9.213427 -5.498497 5.8260226 3.2012308 4.1585097 21.565502 -7.3061476 -12.373293 13.11859 -5.88125 -6.7374134 -4.445886 -7.9388437 -4.94055 15.979761 6.3967924 4.5482936 -4.6493692 10.482109 8.589092 17.385342 5.3461223 11.6396265 -1.4204376 8.197102 -13.502514 8.133678 -0.10968636 8.44595 11.308354	1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate.
52921663	-5.2604675 24.770271 11.211907 -0.61917305 1.547847 -55.932358 4.070314 -2.125958 32.799408 9.557143 -3.8589737 -15.2293415 -29.268833 22.831434 13.625816 -5.9902544 14.281536 -21.45291 -69.31152 32.20795 -16.524208 -39.24141 -28.783733 -13.44386 -27.328964 9.784542 4.91368 15.72221 5.4174604 -14.50466 6.0257006 -4.3631697 8.554133 24.627413 49.94616 -2.2635276 -14.029849 27.541437 4.160481 -0.27037317 -33.390175 8.085345 -6.614017 3.0853324 -8.803041 0.9300457 -3.7343955 19.436237 -4.1633434 58.21252 18.372892 -7.8227196 25.757532 0.886631 40.21931 2.6375763 -10.647162 26.214712 -10.859693 -5.7685776 10.328358 -21.669258 1.9211371 17.16518 -15.514958 -3.107538 10.66314 13.037711 -4.6393576 -21.95333 1.2596864 14.708254 -23.292099 12.430374 2.1279392 -17.129208 -43.11502 33.764893 -3.8234265 7.284135 -22.892529 -20.322756 -12.504705 7.4996204 14.030755 -5.035852 26.322191 7.701541 21.488035 -10.861313 -1.9077054 -5.2171307 -2.7698019 5.396025 -2.770981 -13.559033 21.73916 9.261913 0.26601803 -9.534762 26.53891 -1.7391676 -37.10129 -1.2321253 27.929388 12.005901 -0.26709634 7.877837 4.867278 9.620512 -18.424036 16.827963 13.745987 -6.7464275 41.623554 -26.12096 -13.519564 12.981371 29.415293 20.736965 26.187641 8.848337 -35.788834 -9.590758 13.932565 -53.35332 41.621426 21.773874 -36.23131 20.251703 -0.6493813 9.114637 -29.498955 40.53621 61.06517 12.637096 16.00311 -9.752498 37.805447 35.52764 -23.50951 0.9058286 12.232829 9.819569 60.339474 -17.278728 -22.301447 42.78088 -33.61521 7.6287847 27.257664 11.857359 -24.674025 9.25275 -2.100483 19.538733 51.607357 27.11374 50.761234 -12.484786 -46.85881 3.1772785 -21.20619 -0.2045459 15.822357 -6.475058 78.518196 17.220734 -24.830097 -0.756822 21.143854 29.187948 21.72807 -9.3436165 -7.772953 5.2791023 31.934076 30.972326 -8.187147 -3.0862646 -31.583506 5.2278247 -27.690805 -0.9106692 4.56431 -11.355164 13.049697 -24.306267 9.94968 -3.584334 17.006666 15.70876 5.7289114 19.226444 2.1074204 22.217604 4.457954 3.1951768 4.9135456 5.086114 5.1046 -2.789915 16.515251 35.163284 17.21195 -2.8991728 -9.613664 1.0655797 -1.3797194 22.899054 7.5412087 -5.5699224 -22.958067 -10.377575 -14.874445 22.275318 -5.1679277 2.4935277 13.789446 -19.378819 -6.671983 -7.7865686 2.1372626 26.865595 -11.138302 -29.393013 -27.788977 6.0495677 14.458388 10.958843 2.3096018 7.2943606 9.917987 6.5644917 -6.4325433 2.2439742 33.037994 -0.63925445 -36.197823 -16.943295 -11.764093 -7.757557 -2.7981205 -3.5746596 25.611288 7.432148 1.7944214 -20.357244 -5.443912 -6.014152 9.041036 8.597824 -18.693901 17.785337 21.255339 24.818007 -0.85148 -42.252163 -18.506016 12.306531 -21.639643 -15.8264885 8.956881 -1.4546349 7.208734 -12.223817 21.570475 12.598917 24.864088 -4.3696237 2.4953587 3.2994742 -0.46934968 -0.24294889 43.053562 41.89282 -2.7302878 -19.890778 19.465792 16.469673 5.9074483 -11.269814 4.5555215 -0.5090591 27.679827 -24.047451 -18.324926 -12.262478 32.26024 9.626551 8.799563 -16.328964 48.467426 -4.022067 12.004017 -38.433098 -6.001583 -12.299706 22.572392 9.8142	Alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-myo-inositol is a glycoside comprising the linear hexasaccharide derivative alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN in (1->6)-linkage with myo-inositol. It is a glycoside and a hexasaccharide derivative. It derives from a myo-inositol.
25320820	4.062555 8.27375 1.4717536 -6.149596 -2.1667085 -5.802977 -6.117539 1.994575 -9.511998 6.7330127 11.426226 -6.6567144 3.7400017 1.5285974 0.94073 -3.9057138 4.1552734 4.775247 -10.74018 2.5856504 -2.6953447 -2.6325617 -0.096267655 -9.463811 -5.0031195 5.9026227 3.111722 10.91997 -5.057208 -6.40038 -0.8547045 -6.420563 -3.6545792 4.9540606 12.525968 7.094038 -0.06024252 8.801116 -1.3661433 6.7009497 1.4479033 -9.287443 -1.1642672 -0.8867043 -8.7204485 3.1998408 -0.43697798 1.5294182 -3.1809723 4.0424848 8.511197 5.3596087 7.4065104 6.4505835 2.7573206 -4.9512787 -0.21978879 0.40020287 0.1931403 -4.1194553 0.66950125 -9.796389 -0.23220539 11.170877 3.0177984 1.1190807 2.3302412 -0.9950145 4.3487053 -9.231928 4.571186 -1.0842594 -5.1119924 0.99923754 -2.4028757 3.5124462 -3.360845 7.2524786 3.7474537 2.3666523 -4.4159727 -0.37717053 2.7829084 9.657977 2.028511 -1.8377765 -1.4472107 0.6139666 9.350562 -7.151485 1.7988603 3.1482809 6.799912 -2.749844 -2.0754626 0.46529633 -0.82818866 0.70461506 1.1245645 3.5354846 4.600027 1.0316771 -5.5868006 -2.451894 -7.463456 5.541617 -1.5870508 1.3620669 4.1135397 7.1273184 -5.5573916 0.5620007 -10.985128 -4.332414 -0.6456819 1.6682801 -6.7163725 6.686774 6.602645 8.898086 13.733175 0.51364815 2.1963792 0.8012177 7.7506633 -16.624428 8.592521 12.954352 -5.1417303 8.696732 10.111163 -7.021408 -4.31059 1.8203387 7.567268 -4.5677304 3.197834 -0.3573395 11.894885 2.8688145 -2.4917827 0.39986628 2.9200535 5.6960144 8.431089 -14.265516 -3.0100367 8.6950445 -6.4035916 -0.32693383 -1.1743306 -1.9629029 -10.39112 2.165608 -2.206524 0.9438424 0.6026201 8.282591 12.812009 -2.6955316 -10.529829 6.248433 -0.70319116 -5.645578 8.724321 0.057688482 2.4683962 8.712342 -3.4735157 5.836836 -0.4000101 7.7706757 -0.91239274 3.0108764 -0.62369466 2.0746915 11.138708 3.5624402 -6.213262 -6.9579926 1.358824 2.6385314 -5.4168577 0.58079004 7.345294 2.2523057 -4.1042204 -1.517307 4.9685297 7.7099557 2.6240952 11.072105 0.24549152 -1.9302492 1.6574473 5.5583544 5.8424983 4.2004523 5.37574 1.5410131 -0.71703625 1.6626691 2.2461848 0.5179508 3.5875528 -4.734195 0.88704264 -4.3889093 3.6535835 -1.6527283 -3.384193 2.1043103 6.481349 -8.857564 3.6910007 -3.6997533 0.10468036 -7.3373194 5.3855896 -4.051061 -3.5050852 8.285423 -5.353409 4.1912427 -15.92324 4.263906 -7.3264933 -1.0957258 -5.200815 5.3697715 4.18126 1.5269201 -1.1448166 -5.3094797 4.110851 -0.8352795 9.832716 -3.2989893 -7.3400702 -5.5573597 -1.8762676 -1.338213 1.9429797 -3.1598887 1.6749339 4.125029 -2.5723102 0.55361915 -4.608633 10.801446 9.015349 1.86386 -1.2146488 3.0406597 3.7065141 -5.480015 9.929731 -2.3690376 -8.255405 -5.283213 5.6271377 -4.4669724 -3.4894052 -4.145962 2.8062215 3.3986435 6.5480943 -3.9717822 8.590572 -2.771874 -4.3667426 -1.7256948 0.64245987 2.8339074 -0.6931967 11.5303955 0.3593794 1.7764051 6.7106056 -4.62943 -7.0737596 5.580366 -3.4836683 1.9463484 7.9557557 7.1213093 1.0187415 -4.584718 6.658748 6.5320125 6.000857 2.4116433 5.70628 -2.1832132 3.0406883 -2.5126877 1.96243 1.1234634 1.6047071 1.5389988	16(S)-HETE(1-) is a 16-HETE(1-) that is the conjugate base of 16(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 16(S)-HETE. It is an enantiomer of a 16(R)-HETE(1-).
441764	-4.9021535 6.273375 -2.6281729 -2.6363592 0.5444493 -13.796198 -5.943689 1.5428138 0.61120564 3.186129 9.641767 -12.716392 -0.07649429 17.163464 10.595085 1.9264497 8.301387 -0.48041308 -19.039192 8.481153 -4.4451885 -10.428734 -0.47664633 -8.442043 0.01582767 2.839817 0.9539161 14.139049 -1.6325998 -2.585314 2.879624 -4.446336 7.4528847 8.59368 3.1318424 3.5060096 0.97527975 4.4449067 -0.54492515 -4.6093526 -5.284332 3.4560606 -0.23121098 -9.640504 4.1436462 -8.004338 10.212803 -6.1443796 3.684492 13.214791 8.372676 -2.3385468 7.512459 4.005767 1.9731085 4.577637 -12.126597 -2.8036976 -4.4220552 -2.773113 -4.6011195 -4.0184803 -4.9961843 5.131358 0.010567956 -5.91237 4.62972 5.735221 -1.3131144 3.423042 4.4760923 0.10983978 -1.0553111 2.2338445 -1.2462007 -8.004456 -13.0604515 17.018976 12.382029 8.616649 2.3361392 -6.4101276 -0.07527594 -1.701094 2.5418115 -3.1768255 -0.3639967 -5.5327654 16.276423 -6.440315 -1.270543 -7.6365495 -0.6731313 -0.18808074 1.3145962 2.3087604 4.1403356 3.564091 -6.1317277 -1.7746252 2.9393916 -12.531744 -14.279178 -1.7769824 10.38095 3.5695307 -1.6503255 -6.0946026 4.518819 -0.73786944 -7.336366 -1.8171306 -2.6019564 -2.6789768 13.885448 -7.8939815 1.0819428 -3.3181524 4.532766 10.392697 8.341821 1.0514779 -9.195203 -3.788973 12.666921 -14.208809 10.245113 8.585641 -8.90657 5.7194676 2.812777 2.2588863 -13.025898 1.1489048 18.603962 10.763156 0.031945735 -4.1191726 7.9435124 13.3750725 -6.653134 -2.3827996 -1.2435566 6.726949 16.490282 -11.449864 -3.477567 2.3329961 -12.810664 3.0143967 12.750088 -3.3117754 -23.137865 4.636727 -4.7205353 4.8911686 14.108913 1.4159169 1.2581135 -12.396835 -8.304048 1.4234126 -2.7194042 -4.9526653 11.492808 -3.7105093 19.573713 7.9099007 -6.9422865 -9.173822 -1.4112151 4.187887 11.373424 -4.451209 1.9456953 -3.173488 5.12538 5.0679297 -4.899924 7.0656605 2.6144676 -1.8849298 -15.302205 -6.659711 5.2555585 -5.2455797 -5.6277733 1.3307108 1.2305415 2.506346 3.899394 -1.3585224 2.1223881 3.4279444 -9.492358 0.9625893 6.8716426 -5.2631884 -1.1733582 -0.42838258 5.1306643 -12.199755 4.7388573 7.82707 0.9515992 -1.8333149 -3.7583659 -3.8552887 6.7302995 4.6626554 -1.0105642 7.641921 -0.4091581 -6.728733 3.3880045 2.9240084 -0.75342876 5.6745358 0.03026089 -6.3617783 5.51639 -13.724598 -7.8437524 1.181103 -8.962284 -6.826186 5.8090243 -3.36244 1.50393 -6.2039485 9.259414 12.446906 5.4195633 -2.0412984 -6.3209767 -0.39838523 -2.4662704 1.8431226 -2.2928064 -6.553466 -0.94595146 -9.939542 -8.793511 0.387219 4.5076365 -2.3700414 2.4985611 -1.3687085 -2.9551706 -0.15737669 4.4671226 12.705179 1.9226136 4.9263473 -3.7099998 0.023189321 4.5786247 -11.715163 -1.5951626 -4.942782 -2.7215295 -9.666303 -6.0504513 3.9968193 -12.091814 -0.024888836 0.68243015 1.8624105 1.7404704 6.6890097 4.614854 -5.9537363 -0.17044248 13.764985 14.552191 -1.1509988 6.8329515 7.5484433 5.144473 0.7437145 -16.35304 -9.031338 -7.6362457 9.968888 12.289627 -10.624931 1.7069752 -1.8951752 13.999588 3.195395 -1.3209615 -0.775112 14.067028 -1.8633682 4.200196 -10.160445 5.5005736 -7.1949506 4.515877 8.064817	Silychristin is a flavonolignan isolated from Silybum marianum and has been shown to exhibit inhibitory activities against lipoxygenase and prostaglandin synthetase. It has a role as a radical scavenger, a lipoxygenase inhibitor, a prostaglandin antagonist and a metabolite. It is a flavonolignan, a member of 1-benzofurans, a polyphenol, an aromatic ether and a secondary alpha-hydroxy ketone.
71296157	5.161719 11.987404 4.1853194 -8.306779 1.3354365 -9.364112 -4.0444713 7.6111403 -3.875317 5.9014473 10.288698 -8.232907 0.80170083 -2.318523 -0.92465615 -4.7538233 0.4799991 6.366193 -15.067195 2.2667816 -8.175353 -6.1895 -1.847497 -13.872651 -6.889611 6.8005915 1.1141622 11.276462 -7.6809 -8.626698 0.8695317 -6.585386 -4.3584905 7.8012037 11.9949255 8.061323 -3.611187 16.308731 -3.4331534 5.8158584 -3.7877817 -7.4144053 -2.7441835 -5.9392724 -11.866049 1.8115276 -0.76666373 4.7621455 -1.9833703 7.5814624 11.522876 4.8258123 8.464741 6.2082872 7.6076074 -8.7091675 1.948381 0.112966 -2.5800304 -6.3176365 -0.15426783 -13.935933 4.1556067 15.765005 5.469549 0.40647173 3.4509492 -3.6760032 6.8210883 -1.7984939 0.73574257 1.2861696 -7.9099746 6.499498 -3.6632574 2.2323053 -5.531263 8.982105 3.6069071 4.145392 -8.087078 -2.526129 1.1462085 7.148817 2.0604835 -1.610969 7.3196282 7.164498 17.272545 -7.5281477 1.6402372 5.0177197 6.7886233 -2.3657215 -1.3828416 1.1044421 4.593052 -0.9197532 7.0401525 6.9745507 8.645461 5.5551 -7.7100286 -3.020857 -10.013521 2.9934688 0.36304632 1.260946 4.2464647 10.98273 -6.461822 1.5595702 -11.747415 -2.3230994 4.289272 1.1088815 -6.3909917 4.2896156 8.307869 9.596452 15.194966 3.790112 -10.053916 -0.69438136 6.7663507 -19.253546 11.680309 16.141811 -0.7579988 10.830785 13.099659 -6.0129404 -7.264735 6.93048 12.343263 -3.1950634 4.6150174 3.4441588 18.738592 2.306596 -7.8317947 -0.75284827 -0.8610404 6.7525373 16.742981 -20.288 -3.3333414 16.017084 -11.9313755 2.2572854 4.8650947 1.2539959 -12.383081 2.5652654 -4.4399357 5.2671337 8.916643 15.91955 19.741234 -3.0849986 -14.234981 3.1444566 -8.070041 -8.771014 10.8027525 -0.8270643 11.273349 9.431917 -9.166676 9.379182 6.8571005 12.499246 0.60289675 -0.9290743 -4.3887124 -0.9572896 19.467627 8.186628 -10.078102 -14.120986 -0.11676504 2.062126 -7.818052 1.5225699 8.321795 4.938078 -0.6053496 1.2573371 6.718418 8.939153 2.855406 17.397694 -2.0902026 -0.7711563 -0.29199347 2.442439 4.285654 6.7648144 2.8210068 1.8343542 -8.641598 -1.4481565 5.5345984 6.5929875 4.67163 -6.2646537 -0.15167299 -0.83741087 1.9687454 3.5853722 -3.5117776 -1.2517667 4.2855473 -9.511654 -2.2091246 -0.34586614 -5.9441085 -1.6870252 14.6788645 -4.8705926 -4.6916194 7.2487216 -5.461713 7.6356893 -22.379824 0.40293565 -7.2455707 2.2747085 -6.487733 7.4441504 2.4685447 5.2401323 -4.8622403 -7.2542315 2.9932225 -1.1432912 15.524671 -1.3154678 -8.131853 -2.9279134 0.28532562 -2.2761827 4.697372 -6.081183 8.779907 4.1882377 -0.42897746 -2.1511252 -2.8315861 10.589704 8.235198 0.8065187 0.046070173 1.4222139 2.2397866 -4.2095413 7.9886994 -11.373581 -7.6290526 -3.0458622 3.7300055 -7.2703576 0.5909883 -6.0461626 8.512344 -0.93013984 1.9784658 -6.030665 9.964497 -6.601948 -3.9977126 -1.7535223 1.1786216 -0.52780473 6.7595167 17.65531 -4.0092807 -9.301828 9.021879 -2.3529088 -3.562134 -1.066908 -5.5077314 -1.8304902 13.24252 2.5636187 1.9983289 -3.3325725 8.75016 5.5265684 10.449833 1.7740728 10.468242 -4.0920186 5.942087 -9.251204 1.3412896 1.0499449 5.3814406 7.6472383	1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1-acyl-sn-glycero 3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as 9Z-octadecenoyl; major species at pH 7.3. It is a conjugate base of a 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol).
76726	-1.3124632 3.646683 -3.3266845 0.869319 0.1977393 -3.546868 -1.0973437 2.8548048 2.5395126 -0.7670551 0.31915447 -4.2913117 0.5794975 5.2409844 -0.24793196 -0.78123266 1.2997597 0.4133075 -8.073189 1.5857009 -2.2761724 -2.9030967 -1.4895027 -1.7470531 -1.2676831 -1.0711278 -0.8720287 2.0351238 -0.5258625 -2.5808206 -0.28622708 -0.7916507 3.3821814 4.0945168 3.566645 3.6627417 -1.027589 0.6843141 0.39087224 -1.0491962 1.6294551 0.35415435 -1.3732488 -2.707169 -2.3555534 0.77378297 1.40605 0.7281161 1.0807426 0.22795394 2.0020251 -1.3095032 0.21818715 2.2887714 -1.432826 -2.398404 0.85787696 -3.8097088 -2.7019653 -1.8760533 -1.5219426 2.2478988 1.5550532 0.3320712 -3.0475788 1.6850961 0.059041094 4.758873 -1.7461281 1.4216127 2.050824 0.8619285 -3.0105762 -2.3776488 -1.0653415 -1.0614063 -1.6337883 3.3011358 4.3836365 4.8290386 -0.63646215 -4.1465745 0.9210708 2.6102326 -1.645009 -0.0724104 1.5513196 1.4351894 1.8918233 -2.6562185 -2.1829317 -0.7767699 0.23242126 0.9089338 -1.5703101 2.044001 0.43528682 -1.5977823 -1.7660046 -0.12353144 -0.7605245 -1.2771789 -4.162765 -0.43512756 3.1108036 -1.1977004 3.1865654 -0.023878932 -0.072487324 0.026809618 -2.935794 -2.1840045 -1.4477773 -1.2257481 5.3773613 -0.7267613 2.375245 -0.7575496 2.0688076 3.8686664 2.0499036 -1.5003573 -6.7149405 -1.9368436 2.6128445 -1.0096672 5.446174 1.070425 -0.033925258 2.9545972 3.9444919 0.07200892 -4.2066164 2.145817 6.770293 0.25820345 1.7217175 0.32635427 3.3825097 5.0585127 1.4912649 -3.3988113 0.7314703 3.7226055 4.63589 1.1704278 -1.026608 3.9831536 -3.4292722 -0.81343824 3.4598866 1.0188155 -9.841529 -1.0961365 -1.2740138 -0.72347486 5.746068 -0.22978574 0.09857358 -4.2801495 0.014457263 0.22142547 -5.161732 -2.0449693 2.7969499 -4.5810328 5.6243663 2.5241024 -0.298157 -1.892209 -1.4642723 -1.4141383 3.7262785 -3.0643394 2.5134852 -0.8444898 2.158252 0.013633944 2.115572 2.1048136 0.31721628 -2.2102723 -0.26146764 -2.3859677 4.081863 -3.0231876 -1.2820907 1.2463161 2.316846 -2.0819466 5.5064244 1.6205515 0.2345487 -1.0171052 -3.9673097 1.6669953 0.6548801 -2.373788 -1.8595306 -2.1187687 0.0694612 -4.677784 2.60479 1.4709126 1.3355134 2.79636 1.3534275 -3.055357 3.59855 0.5694413 1.0558856 5.160783 1.4032335 3.9844203 3.39653 0.9234869 1.581836 3.222471 -2.1909664 -1.1778013 -0.36175975 -7.102734 -2.7781286 -0.14515197 -4.0461473 -2.5621164 1.5202928 -5.3041444 0.38100764 -3.7870162 -0.88263685 2.9632885 -0.43949354 0.60150653 -1.2221167 0.15157539 2.3183684 -0.63315296 3.3535488 -0.28346443 1.7342734 -4.6186132 -2.405534 0.3058387 0.22110051 -1.7120203 2.6357377 -0.10137684 1.5305812 1.8740237 3.6351824 0.49261758 0.37395406 2.6782808 -0.97276664 1.7076981 1.4764163 -4.7403126 0.78473353 -1.7026379 0.06740846 -2.7219515 -3.5405743 2.8235166 -2.256219 0.7246403 0.968778 1.3560032 0.5925578 1.1209068 1.5723695 1.980758 0.0031087776 1.2645214 2.5217857 -0.22025727 2.8918374 0.025045857 0.39925832 -1.7157371 -2.0082192 -2.9056547 -1.1175238 1.4756299 1.8829618 -3.0006733 -0.44537368 1.1551465 1.8959997 -2.015234 0.17496638 -1.6533931 4.0948215 -2.1403713 -0.048507117 -2.305235 0.033470593 0.3447013 -0.5309423 -0.1841317	5,6-diaminouracil is an aminouracil in which the ring hydrogens at positions 5 and 6 on uracil have been replaced by amino groups. It is a pyrimidone, an aminouracil and a diamine.
118704577	1.7143447 10.258505 -2.8494747 0.17676947 2.176436 -10.077702 -8.962204 3.839959 5.9161634 4.494852 4.8831778 -7.365651 -3.943677 12.5961 4.7114997 -2.5260243 2.612427 -1.1749488 -15.985013 4.3287406 -5.723281 -5.2223673 -13.659336 -2.299049 -8.0861225 2.6771622 -2.4844253 4.357887 3.731169 -4.905394 4.8334618 -0.070471674 5.2343507 7.4080462 12.051208 -1.0358572 1.3999306 5.567854 2.9047883 -8.119956 -5.9497643 0.4828913 -1.013819 -0.3244391 -5.221004 -2.2426357 4.8631854 -0.5146149 -0.89938134 6.5752077 7.7248096 -4.9851527 5.7457714 5.1531515 5.663305 -1.3241982 -2.2451446 0.1151257 -5.7033668 -2.1628208 1.2535388 -3.9277587 0.8229313 6.591436 -4.4320507 -2.3527021 2.4596615 5.2459097 -0.8270926 -1.8737278 1.0610163 -0.6504674 -3.9682612 -1.3008572 1.0696006 2.2202406 -7.500703 5.853565 5.2249923 2.7332866 -2.8236217 -5.250128 3.0559921 5.235173 -3.6491303 -0.4060969 6.0297914 -1.2850429 4.730531 -5.5865574 -0.84164596 -3.5367362 1.5272081 -3.1702464 -5.1392307 -1.456268 2.7654176 -3.0310025 -0.8074929 -2.4541564 4.0533323 -1.1322494 -10.529046 -0.8674021 8.661458 2.488189 4.6343393 2.2373803 1.5901002 2.2663877 -3.8499484 0.97747433 1.0769503 -4.3471217 13.204624 -5.473484 -1.1847564 1.3999515 12.414713 7.1547136 6.781793 0.25231433 -12.5586195 -2.760177 8.538777 -9.117689 13.743011 3.3089516 -5.072863 5.7971416 -1.426034 3.8436646 -9.279589 6.4676805 16.856916 2.382929 5.5611534 -2.4629874 9.006204 11.085741 4.2708263 -4.148325 6.1028056 8.080049 6.8002634 -0.23486081 -3.8171341 10.967088 -13.376466 -2.076437 6.388638 1.7057908 -11.839502 -0.3399144 0.08099876 -0.984823 10.119561 4.7326345 4.426247 -5.948561 -4.6498117 -0.26682183 -8.265888 -1.5771797 4.5059867 -6.863516 15.456111 5.2083545 -3.876461 -3.3186274 -0.56923604 -1.4822578 8.394459 -6.516144 1.3121148 -0.29373208 3.3784304 0.21993566 3.1948228 5.405666 -4.9045777 -0.8305634 -2.5690987 -3.3414474 5.7148046 -1.7558879 0.91522974 -4.194113 3.3772836 -4.065492 9.758586 -1.2957978 -3.8446994 0.9646093 -4.844711 2.1954465 -1.9353073 -4.3353543 2.5585866 -1.9113109 4.2851076 -1.7993604 3.6675336 8.921192 4.6634955 0.73885745 1.743748 -5.370779 5.7755513 3.5800269 1.3842367 3.499294 0.25200143 2.6743898 0.30351007 6.715164 4.028928 5.284403 0.045000248 -4.196301 1.5576314 -15.756117 -4.217112 2.6163795 -3.4695055 -6.380899 -0.6821176 -7.712531 2.3481896 -3.6400676 -1.4908366 2.5137348 2.489369 4.1712394 -0.2655962 0.7731106 3.9050524 1.5046297 -1.9049445 -2.2555397 2.628729 -10.478406 -8.352756 0.6564675 3.5541108 -1.6471728 4.2511687 -2.8380342 -3.0130749 -4.4902062 8.319425 3.0312057 3.8984985 5.114623 2.3581953 5.852439 2.426573 -11.771939 -4.8514023 -3.9806035 -5.481445 -2.1676447 -2.5478425 3.9959078 -4.961688 -3.0592947 0.29640847 1.1290323 4.223596 3.2061791 0.9656206 1.3328539 3.1344628 2.6297348 13.839659 0.46461946 6.1308985 0.602776 -2.4301069 2.723987 -1.5886679 -5.637103 -0.15084378 3.319889 3.7984598 -8.37221 -6.464306 -5.910097 3.9123223 -2.4307375 2.7633085 -1.3507211 9.216366 -4.0306735 2.1857748 -7.629595 1.0389633 -2.4714592 1.2248509 0.21516967	Formycin 3',5'-cyclic phosphate is a nucleoside 3',5'-cyclic phosphate derived from formycin A. It is a nucleoside 3',5'-cyclic phosphate, a ribonucleotide, a C-glycosyl compound and a pyrazolopyrimidine. It derives from a formycin A.
52921822	4.708062 8.512682 1.7806993 -8.444201 -0.7707184 -6.250477 -7.0178914 3.642871 -12.929411 8.931878 14.917361 -9.725362 5.701609 -0.12186492 1.0652368 -5.08072 4.7629633 9.238848 -14.5064535 1.4467348 -1.7849321 -1.9055891 1.6440182 -15.10688 -5.6660953 8.991844 1.9232252 14.899116 -7.566978 -7.694794 0.33042583 -7.4528756 -3.8474832 6.537263 16.050451 10.428875 -2.6435943 15.8695545 -1.1064563 9.170042 1.6326083 -14.274765 -2.427847 -2.209806 -12.816131 3.3037689 -1.4843116 3.125612 -3.4241812 6.6907325 11.086672 8.079893 10.254253 9.094123 3.9757705 -9.5300865 -1.3202034 0.21962157 1.669656 -5.848205 -0.2453019 -14.745344 -1.0734717 18.271608 6.1646175 1.480187 1.0505552 -0.99882954 6.341422 -11.972632 4.6163726 -3.9813685 -5.492525 4.346052 -1.603555 3.9542782 -2.661734 11.265421 5.384739 2.7130578 -6.789655 0.19944507 3.5768068 14.85468 3.0227847 -0.938344 -0.86392856 0.6301625 15.460779 -11.861157 3.4928362 6.639342 11.693358 -3.930601 -1.8888577 -2.2112386 -0.6532867 0.5489033 4.3588057 7.909192 6.211073 3.497562 -7.7088795 -1.3298963 -12.227825 9.201784 0.2283389 2.140559 7.058237 11.2107525 -6.504639 4.9568663 -14.823393 -6.2795954 -1.3506995 1.9316498 -8.6051855 10.04606 9.290163 13.84563 19.3844 2.5001023 1.489186 0.66700065 11.246877 -25.308098 11.420621 17.94005 -4.9716997 13.424814 15.008061 -11.938196 -5.5863934 3.6232705 10.870622 -6.031655 6.132454 1.2764137 17.042788 4.0032187 -6.126594 1.0730004 3.8608828 6.429017 13.144015 -21.976412 -6.956577 14.85603 -11.588961 -0.5770434 0.17831324 -2.7625306 -12.918432 3.6875424 -5.1896086 3.7135684 2.0477507 13.016499 20.744226 -3.3103874 -15.140975 7.2470555 -3.5379376 -8.017814 13.23611 2.2418256 4.035064 15.108564 -4.992442 9.138573 1.9573891 10.258057 -1.1926938 4.366368 -1.050724 2.675435 17.586098 4.186268 -12.994388 -10.353022 0.8945972 3.3237994 -6.1484313 0.48836583 11.37484 4.7968197 -5.139311 -2.0448043 6.954439 11.226436 2.804613 16.052158 -0.55759007 -2.262667 2.5599551 7.05694 6.9401827 7.633804 9.229346 3.6484334 -3.5556788 1.9432998 3.559337 0.7830136 4.318342 -9.485812 1.3584882 -5.2576013 2.877577 -2.8667977 -6.3690586 3.1620204 10.492723 -14.686124 5.327964 -5.689284 -1.786779 -8.758704 10.141134 -6.63796 -6.1882586 13.477609 -9.04147 5.85531 -24.6623 6.9524565 -10.769565 -2.1210241 -7.888024 9.068395 5.365244 2.2124033 -3.567891 -7.2834363 2.7011695 0.7801703 15.405882 -2.6251779 -10.3847 -5.6196985 -3.597283 -3.208512 3.144426 -2.770808 0.4458508 6.5860057 -0.7533423 -0.7099811 -6.4304686 16.731773 11.930732 0.56612587 -2.3562536 3.0257225 5.3543906 -7.346929 12.962633 -6.264401 -12.896776 -8.382466 5.460063 -7.4363656 -4.658049 -6.0940046 4.3959355 2.000097 7.779025 -8.385968 12.033172 -3.796501 -8.42817 -3.7679167 0.4264112 3.9635005 -3.3662124 18.39387 -3.2186644 0.32215455 11.351048 -7.6778955 -10.202517 6.326036 -4.955574 0.46354383 10.751731 10.565996 2.4666448 -5.5406218 9.815302 10.867243 8.143705 2.3598082 7.3026834 -0.55029404 6.274017 -3.7173781 5.983174 0.6385367 2.7290714 4.0199876	(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid is a very long-chain omega-6 fatty acid that is triacontanoic acid having five double bonds located at positions 12, 15, 18, 21 and 24 (the 12Z,15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and a triacontapentaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoate.
53262371	8.82831 10.520021 4.6393514 -26.161228 8.644518 -15.874287 -8.653439 21.460663 -21.989756 11.450251 17.947903 -38.802074 2.1615658 -10.037894 -8.831752 -12.39198 -10.83661 20.227665 -32.163868 -3.178524 -22.997614 -14.293875 -1.3720009 -51.5428 -10.096068 36.031387 1.380784 33.271572 -20.816236 -17.631014 6.565879 -18.229515 -3.6160371 21.973814 24.743258 19.93035 -26.086815 53.17464 -12.753955 27.048151 -10.094031 -36.8991 -2.664469 -6.5269814 -36.081028 -3.9351308 -12.076433 11.556969 -1.7242417 26.590942 24.289478 12.641648 19.700066 20.4645 18.693863 -27.604727 7.444569 -3.279114 3.2921307 -11.117422 -9.372713 -43.006733 3.647195 50.435154 26.456738 -1.372388 -3.3765256 -2.763476 10.51214 -10.762459 -3.822434 -8.039407 -15.326372 23.323462 -5.7323136 0.18047847 -1.7140443 22.921686 3.9923935 5.2452765 -28.326889 -6.684686 2.6362782 27.21183 9.213047 -4.0225387 15.621516 9.794113 48.340073 -22.40254 11.529436 25.666456 22.338175 -7.3191175 3.1806443 -1.2742938 1.2063452 -0.13601393 18.783962 30.612694 20.887875 19.757053 -19.856527 -3.148552 -30.324005 21.683697 4.83249 8.559714 13.568596 37.820717 -17.309225 21.569006 -30.417412 -4.693079 7.6441073 -6.589652 -2.8989172 15.098873 24.617886 37.332348 42.813988 19.13324 -30.602856 -1.2809582 12.837977 -54.052036 26.061836 40.3315 3.6118853 19.443583 45.309166 -28.147875 -14.62696 15.26203 23.89655 -11.179301 20.538319 13.830255 49.476517 -8.360613 -28.787598 5.0533786 2.6307395 19.149664 40.360256 -54.25911 -19.703852 39.262653 -27.682495 5.7165804 10.51985 -1.1834927 -24.761436 11.16455 -20.12196 14.242311 23.640322 38.351944 53.021168 0.4380954 -35.63406 8.248954 -22.412302 -30.012445 26.789179 6.969583 21.398113 36.68028 -15.378164 27.556273 12.44558 33.835667 -7.7830787 2.6541204 -11.444665 -5.5109444 49.55311 21.551216 -51.462578 -53.90279 5.5177355 5.818837 -17.101963 5.8420506 29.788454 17.726595 -6.275365 1.7750301 24.514612 37.845463 7.737431 47.01612 -13.947735 -4.370307 -2.8707802 6.754583 -0.7585416 27.365881 21.50405 5.8910956 -26.11427 -1.9099548 13.943993 12.527668 8.725451 -34.291542 2.7768435 1.7799535 -0.65669435 0.90605855 -13.609216 -5.754843 20.130648 -35.33133 0.20985293 -4.261351 -29.967888 -5.311105 31.865395 -16.936342 -12.212699 17.561861 -19.084349 16.679108 -69.859024 6.895425 -20.562824 0.51430273 -27.342937 32.864822 -0.8604741 6.927294 -23.294634 -15.242658 3.0658567 0.31711698 41.497833 3.2896516 -14.869639 6.2012196 -6.9047165 -14.635781 12.668712 -8.527124 12.999885 14.438121 9.699838 -13.03271 -15.870347 26.075537 21.723122 -4.5393076 -5.8254976 13.009176 3.553122 -9.59909 20.801771 -30.757448 -28.59673 -13.767093 3.343195 -21.44984 -1.809721 -15.062125 19.793316 0.14211163 2.1378593 -28.976583 29.223885 -12.354102 -21.581575 -18.002071 0.7437308 6.7601676 4.394706 38.933636 -16.256441 -18.53581 27.176254 -19.249168 -22.012346 -8.018429 -13.229955 -9.136012 34.22853 13.220889 3.8500633 -0.5327312 25.029205 21.816505 28.699453 7.6820498 23.154333 -2.052612 10.222362 -30.598797 22.824944 -4.7557154 16.325106 22.323822	(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.
6446	4.254762 6.1620116 -2.6764555 -1.1169944 -4.8239465 -4.744411 -5.371293 -2.5841851 3.4665933 8.197479 9.015362 -6.935457 -2.9171946 13.189537 3.2650845 1.46281 13.038663 -3.1184657 -9.965535 6.309663 -5.6214995 -10.913333 -7.9742045 2.5539734 -7.9722347 2.0180337 -1.1387172 12.385716 1.0983539 -6.84888 0.23843074 1.7064526 -0.85716647 6.3057775 9.12915 0.2674157 -0.6315367 5.2377467 -5.329146 -0.6930229 -6.096378 3.6133432 12.303543 -4.3761845 -1.0352297 -1.9635754 1.7462896 -2.8707416 -3.5408494 2.9055004 5.7308726 -4.7815804 4.0477314 -1.3258107 1.2116737 10.09779 -0.28500792 6.5976562 -2.2295961 -0.57737803 8.425908 -5.5025177 -4.1355376 9.477021 -3.8356042 -3.5178516 3.1986883 5.8410177 0.15340848 -3.0093446 -5.7394137 0.9322338 -6.0815353 -0.57086414 6.2445807 -5.189219 1.0275936 8.945553 5.219566 4.1934385 -1.2144889 -2.9842439 -1.8459928 8.250434 2.4621136 -7.299176 4.971434 -3.6800983 12.295507 -4.380245 4.6440587 -3.185134 -3.7454739 0.8887702 -2.7445636 7.3180327 0.29287878 1.6091436 -6.2967 -1.7737491 1.1771325 -10.469036 -7.3871894 0.5262024 6.4983497 4.8728504 -5.725416 -7.3741074 -5.5482435 8.84051 -10.272367 4.2071342 6.3407507 -1.5486325 8.116634 -4.611826 -1.6966183 -2.8811126 4.3838415 6.969069 2.6587996 2.8126717 -5.424694 -2.4083588 8.5591755 -9.557724 7.6695604 4.7461243 -3.8527954 9.85804 1.8385179 2.5679684 -10.1681385 0.9534557 10.19168 4.780616 5.5149703 2.9077957 8.325785 7.1433425 -5.697567 1.2087042 1.2228501 4.8152037 0.27743536 -5.4645276 -7.968056 3.5604296 -2.7215583 -1.0146402 -4.2611895 -3.696363 -6.6479015 2.5226603 3.4926083 -1.3924897 5.8171015 4.270013 4.7681923 -3.67857 -2.1782403 1.6495565 -7.3312316 -2.4162498 -11.513343 -1.4324589 9.348703 0.012404278 -6.6687713 -3.735878 0.20519271 3.7848692 1.8706775 0.46727535 -1.319165 -4.174386 0.48964497 6.6914353 -1.9426383 4.5080056 -3.5751684 5.329483 -9.187292 -1.1610632 6.2174225 0.7413885 -6.47615 3.5203242 2.5093362 1.8792946 9.298756 5.543323 5.48048 -7.8377633 4.096154 0.93165034 9.19923 -1.267022 0.81419283 2.9732985 4.0324183 1.2651527 4.7970877 6.4360485 5.3967113 5.7787285 4.5043697 -2.1165724 3.0907753 6.1964536 -0.190725 1.0990688 -5.0994015 -5.6881747 4.866371 1.3424852 -0.15315787 -1.5415181 -2.0068998 2.8229735 5.46579 -7.6714 -3.661324 -1.0762609 0.8937825 -8.187113 -0.78638214 1.393645 2.1933286 4.145364 0.21081123 1.7741524 4.9498844 -3.559547 1.1874483 3.775894 1.8317869 0.6600861 -1.3876663 -10.7242155 -5.148373 -0.65904033 -6.176627 4.456043 -6.914565 -3.564217 0.66313326 5.9439983 -2.5714304 -5.8389525 1.7772856 1.630917 -2.2350066 2.8139925 -1.1481562 7.4280815 4.6406565 -1.5090294 3.398737 1.1824524 -8.424787 1.7180316 -4.775945 2.4893756 -5.467148 -6.861887 1.960253 -2.122274 3.341393 -3.4449074 0.96242905 0.30910498 -5.117186 9.154523 8.446543 -1.5890466 -2.188328 1.2715191 -2.720898 -7.464975 -10.421467 -3.6226885 -0.616446 2.9113426 0.34894732 -6.4849405 -12.049373 0.21134762 8.246928 4.657977 2.5587413 -2.5135195 13.219014 2.9058511 -4.193452 -10.571668 3.0123847 -2.1285486 2.3954902 5.4604588	Fluoxymesterone is an anabolic androgenic steroid, a 17beta-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid and a 3-oxo-Delta(4) steroid. It has a role as an antineoplastic agent and an anabolic agent.
101707492	7.079421 4.73219 -2.1911922 -3.619708 -6.8509526 -3.2972958 -4.3442407 -1.2510192 3.038069 7.6791615 13.748483 -10.900442 -1.5069679 16.596767 6.5005016 1.4269415 17.836018 -2.26719 -10.990391 5.7455597 -3.3396778 -13.874564 -6.8704185 0.111332566 -6.218135 2.4949446 -0.989846 17.979038 -2.3795984 -8.56508 2.5471008 1.6915792 -0.51329386 8.256043 10.467612 2.1172993 -1.3831635 6.1229234 -4.3078723 -0.5406247 -7.2812586 5.4270887 16.346853 -8.993478 -1.0277774 -0.5598094 3.7944038 -2.7310042 -2.052876 5.916225 6.813999 -7.350004 3.5215662 3.4961507 0.0027721673 12.370931 -3.3121676 8.361845 -1.7775456 -1.032079 7.5513735 -9.032852 -4.3326893 15.654017 -5.086241 -5.586077 3.0205388 5.003945 0.93577707 -2.0066018 -3.8340049 -2.1418793 -8.466315 -3.729617 5.3251705 -6.1452956 0.6629782 14.324156 8.439475 8.051628 -1.9362369 -4.313407 -1.9164326 9.355134 3.266483 -6.109209 0.81671584 -7.0403175 14.555404 -3.9311757 5.03189 -3.4201694 -6.402097 2.7917166 0.54038775 9.700309 -1.4165671 4.5382395 -9.634768 -3.2738168 1.7266331 -16.423302 -8.489096 0.9759473 5.8239946 6.770998 -8.44314 -11.765923 -3.863313 7.709056 -9.283139 6.3710833 2.395808 -2.2120438 10.288986 -7.0567117 0.6354326 -3.8619528 5.04274 11.839134 3.5570016 6.3158407 -5.4684687 -3.8847864 13.890543 -12.39969 10.686798 3.5593235 -4.2107925 9.287019 0.51543164 2.3321571 -15.280211 1.0148811 11.909482 7.139523 2.2267077 2.3543234 13.965849 10.302869 -8.654808 -1.9144552 0.28145236 6.80754 2.299541 -11.019497 -9.814613 4.771205 -3.768123 -0.004072182 -5.48268 -2.8154 -12.846329 3.924187 5.50076 -0.7876495 6.100189 5.630114 6.6976657 -6.1795235 -4.39466 2.3870666 -7.0176177 -4.1070914 -11.069034 -0.6995295 12.510389 4.542939 -6.7274146 -6.2682133 0.9161425 6.5439115 2.0978346 -0.067619406 -3.4774346 -2.715551 -0.52538246 8.571836 -3.5970159 4.2325664 -3.970811 2.5089788 -12.0775385 -0.53927547 7.455252 -0.5128418 -9.034538 4.9221907 0.9936558 2.741423 10.465729 5.247526 6.0953016 -8.053608 2.2671957 0.7877899 10.204834 -4.6885996 1.8380244 1.0165194 3.2602139 2.1085682 6.5174417 10.02652 2.8626876 4.510053 7.4830856 -1.8982345 4.9422855 6.6307955 -0.005125072 1.1492609 -7.10152 -7.8090706 6.869301 -0.882725 0.8439718 -2.3617563 2.676678 4.2751236 7.1861653 -7.047274 -8.558804 -1.2688128 -3.0483723 -10.83871 1.0954909 1.4953668 2.124837 5.068072 0.8835126 4.4178243 4.4382854 -5.94392 1.3163718 4.4721656 1.7004871 -0.21243307 -3.298186 -13.639713 -3.9469986 -1.1843995 -8.821441 2.9067798 -8.124943 -4.0976043 0.29421502 8.876998 -4.5004144 -4.646853 2.163513 3.6463223 -0.89966834 0.59809893 -1.2837675 8.252442 5.854057 -5.295943 4.2797713 -3.619971 -8.434522 0.16239035 -8.259921 1.7547231 -8.563128 -5.194129 3.4130983 -1.4613607 5.883532 -2.1385083 2.981087 -1.4554529 -3.1974084 17.253534 8.939364 -3.439809 -1.981349 5.6741114 -4.0187197 -7.452619 -16.089708 -5.73957 -3.2363353 2.4044054 1.5166898 -8.286068 -10.645193 1.7387813 12.516148 4.2009 6.9300885 -2.4982295 15.401773 3.648101 -5.852771 -15.001518 1.7024336 -4.641439 3.5639162 7.5771823	Wilforic acid is a pentacyclic triterpenoid with formula C29H42O4, originally isolated from Tripterygium sp. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a member of catechols.
248666	-4.9205527 2.7228215 -1.6626613 -1.653034 -1.8970749 -8.423077 -7.8586955 -0.9309707 0.68517214 0.2881832 11.933532 -10.83427 -0.8977695 18.430094 7.9462 -0.92535937 5.44876 -1.1991107 -15.952743 8.84775 -2.5230799 -4.924439 0.6154352 -5.402189 -2.3717268 -2.9794717 -3.4013214 11.976456 -2.6023045 -3.2608263 3.1759822 -2.2061076 5.595201 6.256089 2.6430683 6.349945 -0.4883038 2.6760666 3.5248604 -3.18438 0.6257053 7.081215 -3.956136 -9.728024 4.8083925 -7.815786 9.431647 -8.215997 5.2627645 6.8270683 8.408341 -3.9377193 4.542283 6.5281568 1.26734 1.9215853 -5.131215 -5.357228 -7.084331 -3.7532916 -3.9495173 -2.5467227 -4.9856896 5.9978523 -0.076605946 -2.7680886 2.6487777 0.2596394 1.8628552 5.835994 3.0694945 -0.8860359 -2.6403754 2.8512888 -3.2600107 -3.019623 -11.730507 14.343687 8.879005 10.269954 -3.2401533 -6.6204915 -0.2546351 0.1664932 2.607995 -1.6120689 -3.227251 -4.6771393 14.584517 -3.6848333 -5.22748 -6.3393335 2.74864 0.27584416 3.839389 2.264732 4.891685 0.20125327 0.035300523 -1.4675047 0.21329176 -9.601081 -7.4905257 -4.2962375 2.1636446 5.3745365 0.61094815 -10.776449 3.6567204 3.4896579 -4.9567895 -3.1935637 -7.9804487 -0.8586238 8.812579 -3.2050266 1.6711963 0.19494072 3.644577 4.741509 5.361377 0.6640141 -2.6609042 -1.6461189 9.444282 -11.422713 9.049391 5.9634247 -7.819322 3.977 5.0848675 2.4552681 -11.832893 5.8751187 12.349078 5.950151 -1.5480622 -1.3650272 4.7029343 9.869889 -5.3613453 -3.1941988 -5.8080754 5.2199264 13.264921 -10.0599785 -1.1347986 1.3889328 -6.369478 0.84801745 8.251449 -2.5459828 -16.624912 4.0681353 -3.9175332 3.9705787 7.1260524 1.0741283 4.765198 -10.024607 -8.534405 1.8153324 -3.0100293 -4.827791 13.388013 -5.3452888 12.690617 11.488797 -6.7983365 -2.3798885 5.3850985 5.398594 5.897202 -0.65710795 2.4576557 -3.3244536 7.027399 4.2357073 -5.8440886 -0.20160015 5.414402 0.017872453 -8.142537 -3.7648532 3.8321035 -3.4076934 -9.651383 6.0438724 0.7368122 1.442828 3.6599476 -1.8052882 2.4946268 -1.1570008 -4.3691616 -2.274912 3.3801346 -3.438866 -1.0062233 -1.2627662 1.0267593 -6.742697 2.1127877 4.160753 0.33141226 -0.006033753 -2.1248798 -0.08508809 5.1792607 3.5944245 -5.363296 5.2825284 0.69106746 -0.6071136 4.7536564 4.072713 -1.572323 8.088026 0.0068570953 -1.6361525 3.8587923 -9.8654995 -7.394052 -1.4911877 -8.479807 -1.8395201 11.389598 -2.6785476 2.551335 -4.43885 5.5753045 12.745514 0.50902754 -4.863673 -2.025688 0.91588545 -1.7026925 -0.51626796 -2.6271777 -1.9331279 0.29423288 -4.9698787 -3.9918454 -2.3003204 1.8515093 -1.9984815 7.108033 -0.2587436 -3.79667 0.77340835 -2.4526439 5.2944984 8.546138 -1.6452016 -4.8983955 -1.4443374 2.0830014 -6.8265157 2.4733896 -7.100601 -1.7781856 -5.816023 -5.736812 5.3549957 -7.505864 0.5502878 -4.7189775 1.4261452 0.8508678 5.291623 5.0344853 -6.341225 1.5204401 11.933857 12.942443 -2.776616 6.565346 4.7509828 4.805709 -1.6677791 -13.808987 -8.241688 -11.192073 9.957626 7.309401 -5.016597 6.8991313 0.16898157 7.4997554 0.63889647 3.0864263 1.378192 11.447188 -5.502523 3.3469188 -5.518868 -2.005488 -0.55104697 1.9561027 8.553243	2-[4-(acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one is a tetramethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7 and 8 and an acetoxy group at position 4'. It is a tetramethoxyflavone and an acetate ester. It derives from a flavone.
16655065	-1.3646672 2.91229 -4.519334 -8.870945 -5.990312 -5.736337 -6.0611806 4.5667353 -3.3107834 7.8501983 8.43283 -8.511386 6.7667623 9.164922 7.164485 -7.265463 6.976373 0.61006975 -16.596184 -5.534305 0.43737277 -8.613743 -4.6167455 -11.197756 -3.0697694 -1.8928316 2.879228 20.03517 -5.0421076 -7.3189287 -1.020871 -2.3278568 4.4363093 3.4548488 9.169206 6.642971 0.13972051 4.7391033 1.5505048 -1.894405 5.9875293 -2.1375709 0.9703391 -11.328104 -5.7394705 0.66320616 3.271818 -0.23882836 1.0032324 7.9610114 9.387477 -4.668757 9.6291 11.414692 4.565214 -0.830636 -6.9292173 -5.550971 -2.0714588 -7.290116 3.55535 -6.1316075 -0.42206332 10.676552 -5.2834034 3.3235922 4.527305 -2.2700942 5.143139 3.0208168 7.08025 3.5015662 -10.926318 1.1614661 -3.1881928 -1.7302393 -9.983571 7.65975 9.891888 -0.8037639 -5.119319 -1.3009216 -2.3978097 5.299834 3.0801291 -1.1054444 1.5103321 -5.883593 11.020896 -3.781013 -2.142162 0.6590607 8.1762705 0.62623274 -0.19683996 0.5394362 6.4235415 1.453014 0.55305153 -2.8639135 2.766381 -6.078528 -11.297455 -4.626135 -1.7732054 5.6535273 -1.206375 -3.2661247 6.569408 3.1379874 -4.251689 1.2653201 -11.527783 -3.446604 0.1780229 -6.164714 -2.539672 2.8492188 7.0039806 15.990389 8.912383 1.6166062 8.159521 2.9107428 5.6141996 -17.381933 11.15984 10.59839 -2.9569442 9.68938 7.420417 -1.2238457 -14.297668 5.2072678 14.069257 1.1320122 -2.070741 2.8475382 19.539188 13.75234 -9.254947 -1.6755357 -3.6700497 9.714778 8.947325 -25.476833 -3.9025564 2.042583 -16.302588 1.301836 -2.5373943 -2.7597742 -22.97585 8.4185 3.9165058 -2.438744 8.330711 10.563146 13.447956 -9.951305 -14.578544 4.394265 -2.659349 -11.841042 5.408165 -1.3333261 5.48606 12.266378 -8.843969 -0.6031796 2.7155094 11.551552 2.490791 2.9391527 -5.209947 -4.6077905 12.35625 11.1029005 -6.542846 -3.4027658 2.2554142 -0.3373124 -12.357849 -3.4770923 8.748728 1.0561768 -9.918769 3.2490957 0.8662743 2.8007789 3.0336454 11.203258 4.717255 -2.6487563 -0.97556 0.020590946 9.185456 -1.5391879 2.0841799 4.565096 1.0419408 -4.371181 4.817859 6.620941 -2.4184394 -2.2894113 2.5920668 -7.3335943 5.625838 0.30509374 -6.2316318 7.2891703 1.7994127 -10.13438 6.483144 -1.0964135 3.3788323 0.053686216 6.3514624 -2.3912683 1.3533643 5.3737917 -9.763169 3.832078 -14.011368 5.7931046 0.15112707 0.2087335 0.5874224 0.66198826 3.4919589 5.875993 -1.0273232 -7.716678 2.9233758 1.6540157 1.0335118 -4.812783 -4.1804714 -9.731193 -1.5014598 0.87993205 -3.1235175 -3.2376387 -2.1230116 2.3588095 2.722383 0.41788632 -5.5753055 7.73149 4.393975 3.5306714 1.9683012 2.004384 0.02618061 -4.5674505 6.7111335 -6.743062 -2.5244865 -6.7631683 -2.0653856 -13.538075 -7.5429487 2.021283 -5.661166 7.4163995 4.0195365 5.303644 4.68276 -0.14762451 -3.4726174 -5.0191894 3.9878495 11.7482605 3.4681597 3.7589087 1.2990887 5.7883205 4.798938 -1.4863256 -17.681566 7.350697 -8.585672 2.1274707 8.816716 -4.8878603 -1.1990869 -0.85240376 14.709038 8.48529 8.800908 4.8040986 8.992574 1.0590883 -0.035379335 -9.6581135 4.877705 2.7617345 3.48673 4.3064265	Rhuscholide A is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hydroxy group at position 5, a propan-2-ylidene group at position 3 and a (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl group at position 7. Isolated from Rhus chinensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of 1-benzofurans, a gamma-lactone and a member of phenols.
45266890	-1.2506483 2.105906 -0.69031715 -3.3946645 -1.6141162 -2.9284315 -3.689332 0.8376155 -2.8091214 1.9715682 4.868818 -4.718994 2.5076666 6.4940667 2.6315463 -0.046886206 2.5620224 -1.0524961 -6.010915 2.9386013 -3.983374 -1.1230259 -0.35236847 -5.1131573 -1.7771772 -1.9447846 0.118542075 6.915477 -2.2775025 -1.1205876 0.8271344 -1.8196896 -0.14067854 2.2461045 2.3227823 2.3308055 0.90855634 2.1548753 -0.75272566 -0.36754024 -0.30982137 -0.6784658 -0.2837864 -3.525719 -0.2897719 -3.9141974 4.159834 -2.6878755 0.69400585 4.172776 4.6758976 -0.15494984 2.4505558 2.916986 -0.12721375 0.5334829 -2.1211038 -0.41535452 -1.8654352 -0.8340528 -2.1162946 -2.5334349 -1.2432265 5.3403955 0.46496713 -0.08661321 1.4397014 -0.5948282 1.584099 0.9596013 1.1455501 1.4873828 -1.8921754 0.96699756 -2.2499442 -0.7442931 -4.9957128 5.8571496 4.5868244 4.961579 -0.1272259 -0.5805604 -0.04062915 0.8837215 0.6700682 -1.5296608 -0.8776833 -1.0455072 7.2172537 -1.7019023 -2.6306686 -2.062217 0.84858793 0.5468356 1.2042915 1.4040228 1.1285496 0.07229622 -2.7567878 0.97545993 1.4611789 -2.9485893 -3.818434 -1.5538234 -0.08621392 1.0996505 -0.18171108 -2.498569 1.1310924 0.547962 -1.6827575 -3.3718204 -4.5836854 -0.31763187 0.7230153 -1.7144194 0.008811951 -0.019796222 1.2478524 3.4248183 2.322916 0.12322597 -2.0677793 -0.5847007 3.8585823 -5.3874726 3.02828 3.7510352 -1.5617299 -0.44140756 3.1106546 -2.1055071 -6.0106926 0.6409222 3.5424 1.7428029 -1.5617958 -1.681265 4.1477633 2.4104633 -3.5037727 -0.63297397 -1.1851047 2.1171033 5.5793657 -6.7191734 -0.893762 1.0095725 -4.7511067 1.7458572 2.216623 -2.1727433 -8.345223 3.2354634 0.5333299 0.3833288 0.79085875 3.1020057 2.3647065 -3.891248 -1.8485312 0.8017609 -0.8279336 -2.956941 3.0400002 -0.58065754 4.4823146 3.2535055 -0.7697268 -1.1452414 -0.28887445 1.3798039 1.7862236 -1.0768228 0.9228065 -1.9590265 4.1418724 0.54316515 -3.767915 -0.34118065 3.6834342 -0.41718 -2.371863 -0.9571074 4.487276 -0.91384435 -4.8189864 1.778712 -0.046705008 2.3878672 3.6414025 1.0077839 0.17207189 -1.5647002 -1.6092 -0.022458613 2.7676435 -0.06626192 1.4768018 0.16308272 -0.015683502 -3.1579204 2.4793756 1.9970822 -1.5225477 -0.9631479 -0.15975688 -2.2691493 2.3025715 1.0838629 -1.5523688 2.4559917 -0.29460365 -0.8289103 1.7458823 0.39952698 -0.95975393 1.4037752 1.750208 -0.9773646 1.2192905 -2.429584 -3.6849837 1.0502132 -6.6466913 1.0314125 2.5422843 -0.51806736 -0.9241102 -0.98259616 2.2217736 4.492899 1.6038971 -3.2927375 0.7115079 0.023087882 0.24491635 0.41596556 -0.30286005 -1.0235035 0.06348476 -0.7418723 1.4474708 -1.6295582 1.1614068 -0.011899561 0.49171272 -0.9754939 -2.2357683 1.8324978 0.38827613 3.6861145 2.5849931 -0.717078 -1.3433726 -1.4846765 1.6938063 -3.6676042 0.11913709 -1.7415168 0.2511598 -1.2909975 -3.5194087 -0.03758478 -3.3945644 1.1325161 0.6150352 0.6976352 1.0844984 2.4690008 0.1566853 -2.7291288 -0.11096854 4.5412097 5.097344 -1.9398298 3.5279038 4.830393 2.2297475 -1.7045541 -6.712168 -3.1044486 -5.396429 4.5476675 4.0761266 -1.955994 0.7452161 -1.58781 3.823512 0.8481331 2.061946 1.7494143 5.087015 -1.7003498 0.87882125 -2.3509626 -0.14031753 -0.11112775 0.024141215 2.8424737	4-allyl-2-isopropoxyphenol is a phenylpropanoid that is an analogue of eugenol in which an isopropoxy group replaces the methoxy group. It derives from a catechol.
56833554	6.427758 19.471043 2.9460719 -7.1477857 -8.4080515 -38.880913 -9.894717 1.1148874 15.221976 12.90349 9.650031 -20.259855 -15.442561 21.545057 4.192911 -7.709398 16.562654 -12.755254 -55.64951 23.325493 -18.01136 -33.047832 -32.486702 -14.489847 -31.027357 4.6374083 4.5405993 31.884254 0.19745716 -16.37938 13.371326 -10.200191 0.7447012 26.622267 51.3425 -5.42346 -9.666604 23.45294 1.0356535 -0.35419762 -25.973051 9.823517 3.6948566 0.20171818 -13.009391 -11.629814 2.006154 7.077192 -1.3183788 45.07028 26.2058 -7.7980404 17.020395 3.532347 29.08951 4.6126866 -6.870407 16.753542 -10.389692 -1.6048143 8.566463 -28.749653 -2.7991567 33.395535 -10.711055 4.6073947 14.727577 16.945702 7.041683 -15.844793 -4.3172903 11.562527 -24.631289 6.8488274 4.243131 -13.723519 -38.895523 36.743374 -0.6278177 14.872077 -32.38159 -9.869599 -6.889491 20.171656 13.153734 -16.933393 15.547323 -4.3854265 36.125385 -15.650286 -2.7278984 1.0941833 -3.323046 9.566077 -12.195264 -1.2525094 13.11645 4.583778 0.29782805 -9.293599 19.969461 -12.957686 -33.511524 -1.9495338 18.011835 15.133953 -7.5049295 -6.406549 -6.900589 15.982174 -11.77515 7.710693 2.6800594 -3.723478 32.874577 -21.446007 -9.511182 14.124844 33.22918 23.55959 17.240501 11.823949 -24.03285 -11.876812 18.500193 -53.61292 50.984734 19.098259 -21.53642 21.685507 12.397238 8.886972 -40.63111 41.93443 53.638107 7.9967284 14.733808 2.4324064 35.51873 32.07188 -12.82663 -1.741299 1.3060774 16.156954 38.936954 -24.608461 -19.20265 37.649887 -27.295473 2.7871406 6.8664093 6.8935466 -30.037064 12.814294 0.5856461 2.235156 37.253437 24.172878 42.803936 -18.260168 -46.392597 6.1156335 -19.939743 -15.366506 3.5007234 -11.20879 65.78885 30.62551 -29.71316 -3.151741 8.144718 32.72667 13.315574 5.6379385 -19.270838 -0.5665034 22.689522 35.466106 -13.880187 -11.501098 -17.40256 7.9041696 -32.61905 3.1513038 8.752111 -7.2854414 2.2416284 -13.389824 10.944683 6.985881 16.888493 24.456356 7.888065 7.2707043 3.0235553 9.0324545 12.737162 1.0828121 8.8110695 11.6023035 2.7613945 -2.9312847 14.037124 41.959118 12.172404 -2.7840014 4.5467267 0.8441812 3.8306284 22.52419 5.6969028 -18.937637 -13.257405 -17.102509 -9.107312 21.880507 0.86133975 -10.170583 9.58223 -8.585493 -2.0160165 -6.1740565 -8.610486 17.13325 -22.67379 -17.244772 -27.66789 4.3810687 1.5324585 16.597242 3.6749845 3.2710867 6.4810176 2.5058093 3.1817255 7.9387174 25.630219 -2.890948 -28.785078 -19.202143 -14.829223 -8.501993 -8.908269 -3.2367334 14.856537 2.77033 6.6604896 -13.30164 -17.386063 -13.055712 19.848852 11.194795 -11.3887 12.925798 11.598901 20.848269 6.6337547 -32.77914 -16.113777 6.5403504 -20.663261 -8.0695715 -2.869786 -3.7486572 0.5557443 -6.2203155 8.973461 3.3644838 31.509485 3.7585888 2.4714146 -11.582559 5.621032 6.6747684 37.7238 17.409245 -0.17101382 -14.34251 6.916955 2.1921294 -18.094728 -6.9900784 -2.7104058 12.383197 21.736551 -17.65108 -18.93536 -19.48879 28.871223 10.738954 18.93266 -3.7242892 40.8756 -7.1045227 2.7014902 -45.041065 -0.42658418 -13.639361 5.306333 17.766924	Calysolin III is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a pentasaccharide derivative and a resin glycoside. It derives from a tiglic acid and a jalapinolic acid.
91861102	-9.463901 16.164265 9.772978 -2.9806783 1.4439852 -49.910156 6.6725388 -0.7571797 29.526873 12.696625 0.64478314 -12.034213 -22.98038 11.795915 12.801559 -8.296602 13.309478 -24.135399 -58.14648 28.606468 -14.822329 -39.438732 -29.74453 -13.474732 -20.738575 4.4330583 9.062985 16.375154 3.3234208 -16.656483 6.993957 -6.4072285 7.6165776 22.796076 40.881466 1.8701217 -13.86338 26.858406 7.647083 1.2680405 -25.951324 12.2400255 -4.3781943 2.6887307 -8.591635 -0.5329908 -2.5100303 19.64073 -3.522227 53.907444 19.487547 -8.403415 26.828733 6.8524566 39.898357 -1.0268521 -9.34747 26.49459 -9.662727 -7.316643 12.779961 -18.156897 4.6484456 13.459282 -17.626392 1.6740191 13.700511 9.234948 -0.91694236 -17.684526 2.3529196 11.9224415 -29.900955 9.845191 -1.9318078 -17.464443 -45.72314 26.904694 -0.6264468 6.2218614 -26.919584 -18.935032 -15.623585 8.441091 16.20289 -7.750652 22.541336 7.482676 22.41343 -7.554034 -4.010929 1.4069082 -0.6383159 12.64792 -6.402185 -11.845138 23.000717 6.6140757 -0.5645816 -9.40349 25.954622 -1.9920958 -36.017967 -2.2837565 21.235836 9.099159 -5.9912424 2.1737678 4.4627385 15.884363 -20.160978 15.418306 7.3145237 -4.193158 36.94407 -24.705933 -10.427904 15.434493 25.458916 21.984337 22.89584 9.26173 -28.001696 -9.356153 19.883423 -49.26125 43.747677 21.763565 -30.50075 21.936373 1.2501525 13.215761 -35.187 45.74968 52.877098 10.398561 11.241672 -9.3219795 44.290928 35.503826 -20.684574 -1.7064725 8.734606 13.77421 57.025578 -23.50912 -18.833458 43.440376 -32.761806 4.794228 20.328735 11.062618 -25.627314 11.834192 1.9460262 12.503186 47.486153 26.995626 52.745605 -10.916517 -49.49526 1.0377625 -24.931555 -2.2536144 15.820076 -7.7255435 69.95896 21.26564 -31.437542 0.5795772 20.219791 28.871244 22.539635 -4.9345202 -8.838314 -0.8367034 37.3748 36.26055 -9.433092 -7.963702 -26.045963 5.961022 -24.757034 2.1442971 2.809805 -8.304944 5.46631 -19.581959 10.277008 -1.1056883 18.131573 13.302231 7.3045125 16.682653 1.878014 18.249212 5.680721 2.8906353 6.2317014 6.9257755 0.46641648 -5.5174346 13.736496 35.502293 12.440958 -2.8956063 -3.5616653 1.9328984 -1.2858361 20.02842 4.598453 -7.4400845 -17.769865 -9.881383 -12.288177 22.487282 -7.37286 -0.77083284 13.106768 -13.426256 -5.1119084 1.6203333 -4.5739856 25.190374 -11.838062 -22.83778 -24.439272 10.773393 9.146532 15.779435 -1.6792514 6.533082 4.4639254 2.0162919 -4.7134023 5.0026317 25.494427 -3.0043252 -36.700577 -16.029457 -5.8233395 -0.7086613 0.40244877 -9.226715 20.360868 5.5054116 4.881703 -17.8295 -8.264343 -4.340244 9.810391 8.867283 -15.485911 13.985847 14.344882 19.797625 1.196616 -36.84083 -15.216726 8.693675 -16.050158 -18.563574 5.983634 -5.018504 5.334789 -10.434737 17.226788 17.249886 28.381054 -7.9542384 3.1426582 1.0211161 5.1858926 4.325655 38.76163 34.582676 -5.7776537 -17.259993 19.795483 17.871786 -1.4870105 -4.946297 7.7501802 1.8710129 25.935036 -23.817114 -13.983219 -7.9780254 31.355959 8.065628 17.37431 -16.89736 44.587162 -5.077424 11.507618 -41.17246 -7.6750293 -8.59515 22.801777 10.566812	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is a linear amino hexasaccharide comprising a (1->3), (1->4), (1->3), (1->4), (1->3) sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
9357	0.76603377 2.8261306 2.076962 -2.5049253 -4.2001824 -6.2433624 -0.835288 1.1055723 -0.8135715 1.2429118 4.2352552 -3.286428 -0.05177165 -0.7771437 -1.3814354 -1.5273997 -2.505312 -0.32278204 -4.401125 1.7732958 -5.237877 -5.0390797 -2.2523847 -3.2619119 -2.242957 1.6831496 1.6827762 1.453905 -0.79930645 -3.6949587 -1.586235 -4.709085 -0.13058767 1.731458 2.4388256 2.4224126 -0.5717909 1.9105518 -0.8216307 6.616363 -3.2657883 -1.3612423 -0.5697712 -0.051154092 -0.9958239 2.48327 0.7390896 0.3763348 -3.5224066 1.3740373 5.6478586 0.7597587 1.0780526 2.5985742 3.4252973 0.92231584 1.6970671 0.72604704 -1.2949802 0.44613147 0.5253703 -1.6966926 0.73414814 0.75282484 -1.3121897 1.4291054 3.069797 0.5686797 -0.24605833 -0.47863692 2.4343789 2.9360585 -3.5852816 -1.3519762 -3.700276 -1.4927161 -2.5900986 -1.4087334 -0.12458098 2.3850164 -2.4944541 -4.2834687 -1.5167196 0.410418 0.9006075 -3.3752043 -0.6335759 4.7015023 0.749246 2.1144679 -0.6408151 -1.3240199 -1.6851285 1.6321273 -1.6032443 3.315771 1.522056 -0.67513186 -2.8587666 -0.30201042 3.001112 -1.3939315 -2.9767268 -3.2008154 -1.0777066 -2.6130385 -2.36634 1.014864 -0.16300467 0.99397755 -1.2364593 -2.5736423 -0.9954461 0.50346804 2.9054108 -0.02707541 0.37463415 -0.2453399 2.076929 1.1013057 3.106128 -1.5579634 -2.8696256 -1.8655745 0.075369716 -1.7369852 3.4724462 5.2064695 -0.65926987 -0.40987566 2.5403123 0.8083778 -3.4194927 0.99250674 3.2653792 0.479998 0.70596546 -1.6202931 5.4640265 -1.0718957 -0.85101783 -0.6092673 0.10088131 3.681646 5.0817475 -3.930111 -0.009049818 1.6965933 2.0326684 -0.15597446 -0.19766062 0.72472525 -4.5520945 -1.4446964 1.8697922 0.799141 4.534756 0.35337067 1.1620011 0.33982497 -3.5679374 1.582483 0.04442571 -3.0906076 1.0627059 -3.9564774 4.7980676 0.9083256 -2.3683891 1.5333436 -0.37630606 2.5894022 0.89694166 -0.31846845 0.053382672 -0.08969443 4.5299983 4.0254087 -0.56366473 -4.898821 2.2521226 -0.60378695 -4.348561 1.2550253 -0.24404122 -1.3552918 -2.5862155 1.0534973 2.3456182 1.7436095 3.3986185 4.8464937 1.5891893 -0.31382668 -2.2792091 1.7135887 2.6268806 0.7116772 -0.8941332 -1.999732 -2.6258998 0.5636111 2.12146 3.1384723 0.36548674 -1.2312769 1.8291656 1.1109923 2.958332 2.0349627 0.67969984 -0.96471673 -0.47300643 1.5696793 2.467326 0.59274423 -3.733527 -1.0953845 1.492869 0.43296516 0.47537276 0.2231844 -1.5355859 2.0959353 -4.828622 -1.4114451 0.023221716 0.7125006 -2.2645435 1.3780565 0.834725 3.2633607 -2.0012093 0.46098894 2.2606916 -2.540973 1.4802697 -1.4876204 -0.9466498 -0.5784527 2.1763196 -0.5165151 -1.3450732 -0.6154781 3.724888 -1.4027191 -0.73334736 1.8846986 -1.9504219 0.86499804 3.5487127 2.6318753 -0.9065347 3.4948337 -1.6123207 -0.36736315 2.0613525 -2.4184291 1.7596475 0.9103381 2.1874115 -2.4313328 1.0113497 -0.44177455 -1.1915972 1.5127016 1.4085675 0.60908157 4.129322 -2.5575345 1.5702243 0.5460738 1.7688481 4.561303 4.917061 1.919702 2.6365905 -1.5751657 -2.5686688 -0.71899074 -0.9599085 -0.8445233 -2.3161738 -0.16501309 4.8322525 -0.80955577 -0.50363207 0.3166833 1.82179 0.89060867 6.8059444 -0.10776219 3.7455525 -4.6866403 -1.325126 -3.6025991 -2.7742894 0.55101043 5.7258453 0.2756545	Potassium sodium L-tartrate is the organic sodium and potassium salt of L-tartaric acid (mol ratio 1:1:1). It has a role as a laxative. It is a potassium salt and an organic sodium salt. It contains a L-tartrate(2-).
52926271	8.485611 20.198875 3.9563968 -13.139821 0.29242912 -15.273354 -11.4291115 6.867912 -17.284967 12.810192 26.409378 -15.798374 8.464359 0.8228468 1.176319 -7.4017406 6.003512 14.701424 -27.856112 5.973056 -7.1203876 -4.9350724 0.51301694 -22.477833 -12.319257 12.8789015 1.3662369 23.466301 -12.414048 -14.262775 1.185514 -10.968735 -7.2889647 11.0963 27.323767 15.475977 -4.0432515 24.972368 -1.067447 11.644361 -0.27447045 -18.940077 -6.5992947 -7.903688 -22.298712 4.410797 -1.3953822 5.6056004 -6.0133724 10.796183 21.205639 11.777941 14.70414 13.018269 10.551369 -15.001314 -1.7934059 0.35138756 -1.6029401 -10.882241 -1.393505 -23.544796 2.3868725 30.824253 7.0638924 3.7886188 4.661498 -1.953584 12.409074 -14.316926 6.6779947 -1.9921554 -12.468431 8.208384 -3.931075 7.093973 -8.655122 19.178333 7.9433923 7.6055903 -11.517607 -0.23062922 4.2603393 21.275106 4.794825 -1.8961241 3.1959925 4.452681 27.160372 -18.5025 4.6800904 7.5190344 17.303001 -5.295511 -5.5809193 -1.0839642 3.942186 -1.0993502 8.7389965 11.963095 13.649593 7.4335203 -12.579913 -3.238295 -19.831459 9.869072 2.001892 1.3485396 9.087733 19.413877 -11.266306 3.3287158 -24.436956 -7.8837247 0.95333683 4.746995 -15.2915535 13.276324 16.609568 19.236076 30.272163 3.0466483 -4.674573 0.4469412 19.348263 -41.117054 23.715631 31.685764 -6.0679245 22.31228 24.259016 -15.677815 -11.583277 9.916266 21.882399 -8.233089 9.106325 3.053752 29.19196 7.444265 -8.647334 0.22489768 4.6584597 10.452274 25.848633 -35.47873 -9.159428 27.261015 -19.817291 -0.1675492 3.9975257 -2.1053553 -22.472479 5.2371254 -7.9535875 7.859651 7.2542324 24.635294 34.01874 -6.873797 -23.931206 9.771063 -9.589635 -13.465748 20.448723 0.51208663 12.891749 22.305256 -10.358152 13.733241 5.8025985 18.62917 -0.80452573 4.627264 -2.9337306 1.6612871 33.308197 7.89484 -18.54813 -17.61185 1.1821529 4.8293476 -11.679432 -0.09973389 18.329319 8.582468 -5.9978247 -2.8245826 12.149136 15.408333 5.7101226 28.110012 1.9054999 -5.5755234 3.1074224 10.223926 10.835124 10.749267 10.475818 4.589426 -9.342121 1.3208953 7.484401 3.3307743 9.63276 -11.373484 2.4247262 -8.298855 5.3422694 -0.871908 -9.00171 2.6550038 13.846012 -19.193672 4.339072 -4.1886597 -2.8672884 -9.741054 20.803741 -8.593164 -10.556511 18.060766 -13.828087 10.2306595 -40.154762 8.074445 -18.867046 -2.7044299 -12.57855 13.990765 9.679718 8.348461 -6.697844 -13.612208 5.774787 0.97464865 26.725277 -4.7342124 -16.849888 -9.739048 -3.3317165 -3.7453568 6.130349 -7.075615 3.8351357 8.256179 -2.837732 -3.0552459 -7.933431 24.979372 17.454727 2.5253408 -2.3263705 2.8472598 7.9630985 -8.378635 18.468176 -14.237416 -17.978477 -9.431676 8.503769 -11.819253 -4.896396 -10.410834 11.601591 0.7322873 12.125733 -9.966262 19.025955 -8.246677 -12.348583 -4.279297 2.4022522 2.7374318 1.7337389 30.96288 -5.1490116 -5.282897 18.067106 -9.593976 -11.898942 5.789527 -9.897427 2.0100157 19.631985 13.597631 4.822132 -10.512022 14.856096 13.259283 14.653708 2.2628582 13.741246 -4.1851845 11.076947 -7.803784 4.978302 2.1168385 4.76457 7.884709	1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine is a 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-).
5282260	2.8713038 10.236264 -1.1260909 -3.6048317 -3.0699627 -7.2907248 -5.730687 1.0274856 -5.964284 7.123386 7.6761875 -4.8777337 0.9372413 6.3665094 2.186771 -0.96255124 7.030077 3.4124072 -13.788645 5.7598166 -3.5776074 -6.61155 -1.929513 -7.361068 -6.461566 5.9476585 3.6430976 12.555655 -2.3020399 -5.452591 -0.23505098 -5.1406355 -1.7352234 6.8179827 13.556052 5.984356 -0.46838 6.817884 -3.1222146 2.9477005 -1.0167655 -4.0043383 1.5912296 -0.11645223 -7.958162 0.6729862 0.70918214 1.7994777 -1.9716333 5.7594132 7.5756006 2.6691196 7.051247 4.0917 2.4928794 -2.2197726 -1.2263441 1.8508554 -0.19783536 -4.532104 1.4604422 -7.7905307 -0.61229056 9.781272 0.5588043 -2.2050307 3.0735252 2.533483 3.3126793 -8.997398 3.423777 2.514884 -4.719607 0.22298625 1.437285 0.6524652 -5.8371253 9.036024 3.7359316 1.981258 -4.04623 -1.7550949 2.9680352 7.9571114 2.4058847 -2.8159764 -1.0434675 -1.9519387 9.546718 -8.136176 2.5703392 1.8244444 6.3399568 -1.5784985 -2.8647404 1.9846989 -1.7208328 0.9209582 -0.64330375 -0.59674215 3.827132 -2.134024 -7.0386987 -2.8152165 -0.20994413 4.53322 -3.7167144 1.1703489 1.8291142 6.6217074 -6.4328213 -1.9909291 -7.8986387 -4.4459796 1.8285035 -1.052075 -5.524608 6.7354474 5.584056 7.547214 9.386318 1.0459001 -0.093340784 0.13075992 8.750293 -15.61399 9.711899 11.031067 -7.569408 8.219019 8.378368 -2.909383 -6.137815 1.9965606 10.117609 -2.600988 4.177571 1.5352548 10.842215 5.955584 -1.1586853 -0.21994236 1.699664 6.763598 8.249867 -10.642914 -3.9333198 8.102514 -7.543376 -0.4506552 0.36796635 -2.2184427 -11.766503 2.3630106 -1.704728 0.2530997 3.8411438 7.6487875 11.994938 -5.499933 -11.954507 5.5046034 -1.7623243 -5.03022 4.5820074 -1.0300115 6.90182 7.8456078 -4.7196426 3.0608692 -0.9856666 8.334787 1.1104302 1.5797005 -1.414863 1.3439406 10.086115 5.288675 -4.181369 -2.0002248 0.8325922 1.6915567 -8.924164 0.4948206 6.593699 1.1795902 -3.6287215 -2.9462283 4.2855234 5.850435 3.768196 9.670307 2.4052086 -2.532036 1.8529006 6.748919 7.1475453 3.3216698 4.534982 2.4215195 1.7013472 0.008887768 2.8312721 1.7569261 4.4917765 -2.0105464 0.81546277 -5.827116 3.2282557 -1.6567276 1.0417802 2.9772966 5.240462 -7.936265 3.8068924 -0.85931414 0.05442503 -6.336091 3.115334 -4.643577 -1.2241615 4.737005 -3.8103125 5.5057826 -11.573674 0.9123481 -7.7911963 1.059093 -4.3915544 3.2643328 4.975613 0.3606149 1.1075279 -3.1882396 1.8160621 -1.3555975 8.090307 -2.570673 -7.2294564 -7.782568 -3.548081 -2.8969007 -0.48684603 -2.7465186 2.55978 2.498165 -2.936002 -0.3612943 -3.921782 5.4553146 8.870788 2.4100711 -2.9793086 3.8798146 3.9536257 -3.876958 10.601748 -3.216184 -8.174007 -3.152659 2.3476362 -5.0455985 -4.632683 -3.1496844 -0.13534895 1.6705171 8.090697 -3.7446692 7.271256 -2.4717634 -3.8260896 -0.66059273 -0.81679785 1.8666348 1.9304116 9.988759 -0.6427532 -0.663157 4.5402985 -5.210659 -7.8258524 4.390635 -1.1600164 2.7958384 6.3256307 2.0224173 -2.5604973 -2.6104143 8.7704 6.205568 2.6632323 -1.3534832 8.268015 -2.3585331 1.1305252 -4.5671005 2.9847703 -0.35065055 2.8738503 3.0680907	Prostaglandin D3 is a member of the class of prostaglandins D that is prosta-5,13,17-trien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,13E,15S,17Z-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin D3(1-).
10922432	-0.37992665 3.8518052 -1.0802746 -4.0708933 2.6526139 -4.215402 -1.3788905 4.671796 -3.251348 1.6989064 2.437908 -6.9198666 -0.82187045 -2.0312128 -2.1789572 -2.0975773 -1.8074623 -0.07224855 -7.7311296 2.5058503 -5.129981 -4.888419 -3.143128 -6.9141703 -1.5737202 4.403359 1.5322678 2.8288534 -3.1916027 -4.5586095 0.59962195 -2.3203907 0.38623458 4.779591 2.914072 3.8731508 -2.5384634 5.956601 -1.2867204 4.9757257 -2.7486465 -2.7717328 -1.9653785 -0.8759998 -6.637927 0.9360341 -1.4134487 2.3786194 -1.8374225 5.5622168 2.0939023 2.2619407 0.82601666 2.3904505 2.3508012 -1.9915109 3.5364037 0.9173294 0.14169568 -4.0147095 -1.241358 -4.1883755 5.8614287 5.58144 -0.20388356 1.177743 2.4320219 0.84358275 -0.59003216 1.3239115 1.6912047 2.7847562 -4.389504 2.163669 -2.55772 0.11078955 -1.2406584 2.7207007 1.8718334 4.353217 -6.034949 -2.1779993 -0.5949988 4.060461 2.408702 -2.8339803 1.3860538 3.2018652 7.2602134 -1.1718369 -0.9836112 1.4915045 -0.038290504 1.6690013 -0.56068176 1.0738802 -0.39869714 -1.4657723 -0.09810248 3.937858 3.5711102 2.758879 -3.2328532 -2.2760184 -1.4868662 -0.12042336 -0.7054256 1.6787671 0.46828678 4.0148387 -3.6046999 -1.198251 -5.1443315 -0.25252715 2.122487 -2.149401 0.68182427 2.2988396 1.665792 5.4308786 3.1995583 1.8509055 -5.9742117 -0.24596307 0.10364164 -4.7112126 4.983413 5.8985147 -2.0298698 2.0591044 7.305164 -1.636692 -2.3433201 3.48309 4.7474685 -2.3069146 -1.5670185 1.2009245 9.767269 -0.24454221 -2.6883419 -0.60428864 1.1724737 4.60637 6.599893 -8.426989 -3.667534 6.5175576 -5.6618133 2.1220276 2.8219981 0.24822913 -3.5554562 2.760484 -2.0693269 2.3295932 7.2232075 5.2153625 5.425062 -1.2115884 -4.753377 -0.12309003 -3.2669113 -4.665508 3.9491062 -2.6649358 6.542283 3.1712248 -1.9382697 1.3017458 -0.38017607 3.5572991 1.2338957 -1.5308663 -0.64403355 -1.4591852 9.141176 4.387913 -8.077436 -9.459744 2.9007564 -1.5900271 -4.6709685 0.2976351 5.823112 4.383423 -0.32820547 -0.94147754 3.9311345 3.7070014 3.9165874 6.4065094 -0.61241305 -2.0086079 -2.2373474 2.4951596 0.4330454 3.233179 2.3154502 -1.6372123 -4.188652 -2.0267284 2.2493622 2.4582405 1.1213713 -3.2990603 0.46596748 0.5268256 1.6460851 1.8217908 0.20929448 1.3025638 0.79336023 -2.9104877 0.6684493 1.0383134 -4.394846 -0.9403948 3.7764251 -1.2403898 -0.8739277 2.6007578 -2.157089 3.925623 -9.9834585 -0.44190705 -4.1658535 1.6034606 -3.6800528 3.9617846 -1.4421998 3.0896468 -4.2800045 -3.0349808 1.9483159 0.86954594 5.5252223 0.07948936 -0.83872515 -0.8682148 0.513849 0.4107675 1.4109167 -0.54170513 3.9036152 -0.93882453 -0.65036887 -2.0808053 -2.0916772 3.1077795 5.392793 1.6160392 -0.5351895 3.1879458 -2.3565812 -1.2803657 4.6388597 -5.823226 -0.5264873 -0.14575976 1.3426017 -4.473948 -0.02651079 -1.4935489 3.760907 0.8350632 4.6643305 -0.13418767 5.144266 -2.5724392 -2.27941 0.27052048 1.1047739 0.9151203 5.0049686 2.7703 -1.5867318 -2.508895 1.2133096 -0.99367493 -3.5686722 -2.6904986 -0.30212864 -0.7695425 7.2235026 -1.5143851 0.46196687 1.6365143 3.6779404 -0.3941906 5.96408 -1.3146793 4.285825 -2.1812625 -0.33736697 -7.162209 1.7182523 0.96051115 2.5772638 3.5518868	Hypusine is an L-lysine derivative that is L-lysine bearing a (2R)-4-amino-2-hydroxybutyl substituent at position N(6). It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a hypusinate.
5365374	2.486595 3.5359273 0.8433861 -6.5061574 1.7469422 -4.189312 -3.648809 5.1907797 -6.127282 4.6996403 5.5443683 -7.9909024 2.1264641 -3.406135 -1.8089511 -5.0522165 0.002508141 4.95889 -8.879418 -1.1284056 -3.5719953 -2.494578 0.24724208 -11.514217 -2.1138844 7.2849836 0.759555 8.6254 -5.436974 -5.5947948 0.65209246 -4.692609 -0.8234591 5.97913 7.292795 4.899042 -5.1751394 11.918702 -1.1293745 7.0130033 -1.5465641 -8.459737 -0.8619836 -2.183285 -10.062235 0.5745081 -2.8296604 3.234539 -1.2775406 5.478115 5.63521 3.756423 5.705302 5.6335483 3.0291352 -6.7294655 0.961194 -1.84931 0.6032688 -3.8875234 -0.9144815 -9.192384 0.31366247 10.796218 4.8926744 1.0520178 -0.07005894 -0.6484654 3.004923 -2.964527 0.9715559 -1.7183739 -5.04211 4.197807 -1.7523855 0.7169268 -0.5731668 5.334363 2.3074872 2.1602077 -5.8155274 -1.4515316 -0.45857996 7.9089084 2.2769742 0.02224049 2.1387823 2.1428044 10.159692 -5.800591 1.7534548 6.491197 5.6523466 -1.3325226 -0.32034189 -1.6082659 0.81658936 -0.2564507 4.336669 6.558096 4.743802 3.832725 -4.907534 -0.30201843 -7.5420976 5.105261 2.2753572 1.0019898 3.978312 7.908192 -4.1372395 5.3370233 -8.354257 -1.9574399 0.9382316 -0.5073694 -1.0097485 4.047204 5.582762 9.350973 10.901876 2.7628276 -3.8838432 0.18334952 3.840875 -14.335968 6.5543385 10.218113 0.77433777 6.3831596 11.409804 -7.378156 -3.5343196 3.927701 6.0657134 -3.3451953 3.959548 2.8115757 12.377548 0.6390574 -5.7447095 0.53339684 0.9311917 4.494854 9.400323 -13.758078 -5.170851 10.100239 -8.921143 0.5174258 1.7260501 -0.3554929 -6.7863145 2.4979055 -4.351935 2.7049925 4.722539 9.233812 13.730239 -1.4814142 -10.0037565 2.582559 -4.2757964 -7.0095167 7.612824 0.7102876 4.565122 9.477044 -4.4800243 6.2415476 2.4268134 7.66649 -0.9797726 1.6282122 -1.5691925 -0.94502497 11.752323 4.3364697 -10.841091 -11.398976 1.3932035 1.5041257 -4.060104 0.7141087 7.134524 4.214882 -2.8184931 -0.091333516 5.2766285 8.4818325 2.8947985 11.910307 -2.4689941 -1.2144884 -1.0971129 2.534191 2.2074404 6.4556913 5.661518 2.073972 -5.9225645 -0.8696841 2.6879416 2.6069288 1.1106983 -7.419046 1.1730578 0.12861267 0.8912002 0.39986426 -4.229644 0.65398115 5.3184814 -9.355406 2.0918636 -2.1998196 -5.4908466 -2.731854 7.717218 -3.318302 -2.8653526 6.190448 -5.691195 4.3641524 -17.088013 3.2363188 -5.27483 -1.4630848 -6.6972523 7.012602 0.31310686 1.3789591 -5.376652 -4.229985 0.9631396 1.8389335 11.122909 -1.0469791 -3.4180565 -0.51865304 -1.3531729 -1.9591007 2.5079277 -1.7117729 1.2946705 3.0092447 2.5087707 -1.4268486 -3.6421428 8.519795 6.574086 -1.747525 -2.2341628 2.8885164 2.094737 -1.7348794 6.714466 -6.7137947 -6.505275 -5.5157495 1.8997804 -5.894317 -1.5621389 -3.5612125 5.173095 0.6188737 1.6926749 -4.935964 7.740945 -2.7229269 -6.133562 -3.3749156 1.6027985 2.5775898 -1.0183604 10.2648945 -3.300614 -2.5430484 6.70856 -4.8694263 -5.5486684 -0.048175823 -2.9470112 -2.844858 7.465311 4.261568 1.5628188 -1.4428957 5.8357153 5.1462107 7.569221 1.9109173 4.3791895 0.24939445 3.5239654 -5.560021 6.194955 0.597245 2.9603264 5.123656	Gondamide is a primary fatty amide resulting from the formal condensation of the carboxy group of (11Z)-icos-11-enoic acid with ammonia. It has a role as a human metabolite. It derives from an (11Z)-icos-11-enoic acid.
21951818	0.637305 2.1416733 -2.1716616 -1.5363821 0.071463004 -3.9432693 -3.3982568 0.97159046 -2.9281745 3.6010911 1.7494607 -4.4061723 0.26299006 -2.5004623 -1.3847407 -2.6220734 0.7013413 -1.6192642 -4.847992 1.2690243 -1.5786984 -0.8589857 -1.4867257 -2.3001742 -0.2158544 0.85629106 -0.028324861 2.1311364 -1.9850533 -3.5448036 -1.6186157 -0.893697 0.13120946 2.6294897 1.322903 -0.38568208 -2.662692 1.666076 1.3013167 3.2840986 -2.9061186 0.302876 -1.1469629 0.3946572 -3.3432083 -0.21122083 -0.7353512 -1.0172194 -2.2273173 0.9050219 1.4629034 0.20797734 0.88923794 1.7467018 1.3257877 0.4429691 -0.2528906 -1.532555 -1.9255495 -1.5786372 1.7552185 -1.3064712 1.1539431 0.50636744 -1.2360815 1.761973 2.1413226 1.3045021 -0.7782938 0.6635306 2.7775466 1.7925925 -4.2460375 -1.0483367 -2.126732 -1.4483087 -0.9418193 -0.7988052 0.56961864 3.5806034 -1.8240921 -3.2817292 -4.2715774 2.697542 0.8874007 -1.1090597 -0.56665385 2.1225672 0.86968315 0.5361959 -1.3166399 1.1966275 -2.075501 1.421885 -1.527845 0.033607632 -0.16597573 -2.1990683 -0.11839044 0.5954656 2.1588194 0.23846872 -2.0460026 -0.9894186 0.16591054 -1.239683 1.3087807 -0.7683166 -0.21474507 1.2209626 -1.7231017 0.7211398 -2.097753 0.8364005 2.865769 -1.2675551 2.7069032 -0.37229654 0.19084552 1.4578964 1.4967916 -1.8656634 -1.1825202 -0.1941309 -0.96741587 -1.2236162 2.4466164 3.5544395 1.2492135 0.5423384 3.1678066 -1.1140974 -0.56000143 2.1087615 0.27622476 -1.3435895 -0.5004016 0.19340692 4.2472973 -0.0008316338 -0.17364979 -1.6257881 0.60126746 1.3530533 3.509572 -2.167415 -1.2845016 3.3470016 -2.514395 0.3258311 1.239513 0.4598445 -0.29657668 -1.056862 0.5336983 0.54081345 2.9776597 1.8730292 2.023697 -0.36648065 -3.570233 -0.20894143 -0.10973045 -1.8058602 1.5888819 -2.7880743 3.7868474 1.429848 -1.1894879 -0.55123705 -1.6413958 1.2225759 1.4156251 0.5649437 1.0593017 -1.3463157 2.4985442 1.9688122 -1.2528493 -4.1793265 1.9992087 -0.7697873 -1.9039528 -1.0684321 1.6776491 0.56303984 -1.5739204 -0.7860965 2.1371608 2.1120355 5.0190005 3.0767012 0.29171628 0.23260847 -4.4409337 1.6803972 1.9984926 1.1456659 1.2588215 -1.2452663 -3.1717744 -2.617075 0.31425318 2.4161675 -0.29412392 -0.9666788 1.4676795 1.8977034 1.9834876 1.8990276 -1.0531912 1.221402 0.35416585 -1.3353415 2.0573566 0.42593765 -1.6372257 -1.0693319 1.4169203 0.8690325 0.23230046 -1.4652184 -1.1218872 1.6918125 -3.7878587 0.8658273 -0.60566497 -2.331707 -3.5116212 0.8708136 -1.1592455 0.2871769 -2.8051758 -0.029892653 0.6245162 2.4943771 2.6042385 -1.4463413 0.6973324 -0.64706314 2.1618965 0.44136566 -0.79589885 0.43536463 -0.028606474 -2.1709678 1.2481763 0.84511226 0.6695157 1.2561222 2.986503 -0.5100502 -1.7195772 2.526234 0.4444201 2.859235 1.5527683 -2.8311975 0.47741196 -1.5985613 1.6944381 -2.3613126 -0.006280154 -1.3245127 0.9788735 0.7497594 -0.06935455 2.697208 1.5588515 -0.21552154 -3.4838421 0.927609 2.990217 1.9746339 0.20947522 -0.19997784 1.1344922 0.19958617 -0.7354071 0.09206349 -0.8888211 -2.6094933 -0.2510383 -2.3832552 2.024207 -1.4629403 1.5176622 -0.4631971 -0.34807372 -1.6219141 3.6337428 -1.2641739 0.8300381 -0.7536403 0.28057453 -2.4549518 0.59461635 1.2546428 2.4647772 2.270476	Guanidinoacetate is a monocarboxylic acid anion that is the conjugate base of guanidinoacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a guanidinoacetic acid.
53481854	8.04262 18.528875 5.132706 -12.738592 3.3255026 -15.357169 -5.8962297 13.135502 -7.5092344 10.044091 16.746952 -14.359956 4.2691445 -2.8323593 -1.5529286 -7.997872 2.726601 13.142728 -25.058088 3.863347 -11.665861 -8.590312 -2.8367782 -23.770123 -11.093632 12.652519 0.6542052 20.980347 -13.163096 -13.297922 0.99037254 -8.57215 -4.21537 13.004304 20.665283 12.899551 -6.1613474 27.809679 -4.32762 9.790275 -5.572747 -13.706319 -5.068808 -10.146202 -23.208609 2.2292004 -1.4192568 6.507949 -2.908479 11.395919 19.22039 7.940964 13.762143 12.250768 13.191055 -15.850261 1.1712778 -1.7663847 -3.664744 -10.636229 -1.5927956 -23.010742 5.4833965 29.606045 9.166375 2.1892264 1.9610769 -4.881658 13.445794 -3.7660043 1.331984 0.99160457 -15.190288 13.001188 -4.1820683 4.049942 -8.870117 16.011417 5.5454955 6.2059417 -12.534187 -3.3828795 1.1603237 13.651069 1.9916161 -1.2191814 10.833009 8.729394 27.703966 -15.413516 3.4185984 9.589072 14.946251 -3.9062498 -2.6154723 -0.9791473 9.4558 -2.9112842 14.048983 12.3602915 14.649888 10.71013 -13.478181 -3.727345 -18.773455 7.0220833 3.5290663 0.1932353 8.7114 20.809902 -11.219566 5.453046 -19.844618 -3.394303 4.638158 1.3659997 -9.122941 7.083909 14.261837 17.568954 26.36767 6.3957396 -16.109186 -0.47792053 12.117531 -34.193634 20.677101 27.20444 -0.59588456 19.484005 23.674238 -11.549035 -12.148151 12.229616 21.759365 -6.5710645 10.738407 6.1423397 30.682957 5.302074 -12.084391 0.4784672 -0.85426927 10.868983 26.629515 -34.597027 -8.262681 27.240849 -21.62618 3.6445355 8.7205105 1.0064061 -20.976618 4.9299912 -9.626405 9.805284 14.91573 26.431044 34.710484 -5.9062243 -24.570045 5.841278 -15.569505 -14.40424 16.993956 -1.1128429 18.167046 18.545904 -14.335372 14.228078 11.899067 20.34208 0.4452563 0.98983794 -6.541471 -2.1960757 32.87191 11.010594 -18.89026 -22.095629 0.83007526 3.0671659 -11.15005 2.4326189 16.557404 9.758112 -1.5610012 0.17747585 10.846848 14.822119 5.03032 29.744337 -1.4891769 -3.7402096 0.101523034 5.619443 7.5068383 11.821258 5.455702 3.2191246 -16.350458 -2.1690521 10.830648 9.1953745 7.267595 -10.810807 1.1938784 -0.66503245 3.4511132 5.7178307 -7.59445 -0.9264071 8.845347 -17.931173 -0.48029056 -1.3554602 -10.725977 -2.2056227 24.869432 -7.129156 -10.01174 12.245488 -11.348502 12.596064 -37.64955 2.2724693 -13.4356365 2.5464785 -11.8736515 12.502227 4.6406655 8.193019 -10.463043 -10.865263 2.4249337 -0.16043995 27.087082 -3.0336986 -12.766716 -3.740185 -1.3900918 -3.392195 6.88019 -7.891697 10.341368 6.1186633 0.18446518 -5.258619 -5.3188424 17.838661 13.886622 -0.9762085 -1.2828405 2.313631 4.42047 -5.088315 13.217484 -19.507557 -13.781407 -6.359387 4.8954544 -12.275904 -1.3465644 -9.465532 14.514319 -1.7059697 4.3628397 -11.729077 15.574081 -10.274441 -9.175688 -4.256158 4.458098 -0.98882854 7.574902 29.63992 -8.624526 -14.956295 15.148411 -6.474436 -6.6139994 -1.8707862 -10.118247 -3.6222243 19.157438 5.8179593 4.8668933 -7.296763 14.210485 9.787828 16.756882 1.2028389 14.626297 -4.4757605 9.629766 -13.157945 5.4964895 2.1257915 8.767233 12.3016405	1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which both phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)(3-).
8614	-0.87870663 2.7871857 -0.92920023 -5.0814753 0.37288353 -5.2565064 -1.9236767 3.8631172 -3.0715642 0.90180033 2.3367753 -3.1932657 0.37810412 0.6311706 1.7612159 -3.0406249 1.5049772 0.37984005 -5.7860045 4.4007645 -3.6979582 -3.7102096 -1.9898757 -5.8136077 0.8901101 0.20645845 1.6250525 2.6656904 -1.0715708 -3.829514 -0.55783397 -1.9055192 1.6108681 2.3664727 -0.2020918 4.328693 2.1269898 3.3217359 0.32553074 3.6481767 -3.8537943 0.4170377 0.14452973 -1.385318 -2.345345 0.21481839 3.5516088 -1.5703899 -2.2943811 3.193158 5.2234664 1.8783162 1.603356 4.290907 -0.07043041 -0.67249286 0.82307416 -1.6470352 -2.3567507 -0.723327 0.7529038 -1.1599977 1.2687255 1.2283561 -2.1728268 3.0882208 1.0140799 0.120332 -1.0366062 2.5746853 1.3970888 1.6223493 -3.7367861 0.32055885 -2.6588194 -1.3801315 -2.4418945 0.86910075 3.3063838 3.9970202 -1.8257385 -3.0471773 -0.652587 1.1941221 1.0903592 -2.4899788 -0.13265729 0.45756727 3.4365335 0.44226187 -1.0823141 -1.754232 -0.5320405 2.9561849 0.16237637 0.9418136 1.1076131 -1.2387707 -3.9568298 0.45622492 0.9509155 -1.0441926 -4.0701523 -2.8861976 0.8559534 -0.606547 -1.262012 -1.6791232 0.56931335 1.1594758 -1.5582787 -2.257699 -3.2480989 0.12333575 2.3477008 -2.3147888 2.6611009 2.4987807 -0.34178418 3.8223565 1.4555831 -1.5287918 -2.896285 -0.59768724 3.2316358 -3.2576158 3.1189966 3.5206945 -0.7505131 0.38263673 5.090694 0.61679184 -5.375345 3.460389 4.3575883 1.8817161 -1.654626 -3.6682494 4.728972 2.4007277 -0.88407755 -1.3783 -0.69164205 2.878812 6.4359703 -6.7136908 -0.69499224 2.3873496 -3.3813882 0.92825687 4.495369 -3.0297112 -5.7641096 1.5179319 -0.7848583 -0.33701998 4.78351 0.48922575 0.6352694 -3.4427516 -3.4498272 -0.54299563 -2.608355 -1.884819 3.0630965 -4.0270834 7.567903 2.6495967 -3.06788 -1.436658 -0.6701554 -0.42650032 4.873364 -0.48843426 1.8173453 -1.6440674 4.959228 2.0292823 -5.111156 -2.0403726 5.809729 -1.2420764 -3.5078888 1.2407109 2.7180877 1.12384 -4.018159 2.596508 -0.3729222 1.2669084 4.2817373 -0.0887772 0.09693406 -1.7568456 -4.4669843 -1.4926646 2.5533988 1.0104177 0.35869136 -1.0306488 -2.6885753 -5.741244 0.92547345 3.1665606 -1.7756779 -1.0698249 1.7069786 0.7104984 3.2608232 2.776707 -0.06796889 4.014775 1.2760932 1.0636357 4.489518 -0.100419454 -4.856987 0.24882647 0.85435194 -0.74556416 1.3486346 0.26989248 -4.8899 1.4000123 -4.8069277 0.5399729 3.211818 1.117941 -0.82019573 -0.9781357 0.42631835 4.350883 -2.0519664 -1.685118 0.08151165 0.7179507 -0.5991533 0.10569743 -0.59893024 0.46469986 1.3890696 -1.2769129 -2.8045943 0.2761474 1.4362266 -2.893318 1.9005147 -0.027456444 -4.0421643 1.864431 3.5320146 3.7958684 1.7163186 0.01811668 -4.39755 -0.7762537 3.8646915 -3.4976602 2.7544208 -3.2915285 -0.60972816 -3.9536529 -0.7093385 0.13889024 -2.4035223 -0.37220463 1.1207215 1.8012583 2.3442822 0.4374126 1.504492 0.20967263 2.9163673 5.389909 5.4143734 -3.154834 -0.32308358 1.5014017 -1.4528154 0.07916218 -4.8922076 -2.2459795 -2.2757595 2.4329593 3.2447379 -1.4402722 2.933694 0.24118932 2.9938197 -1.7191558 4.872983 -1.8828942 3.9161298 -2.1495564 0.27118576 -4.3856854 1.4875981 0.73523694 3.519081 3.6649132	2-iodohippuric acid is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of glycine. It is a N-acylglycine, an organoiodine compound and a member of benzamides. It is a conjugate acid of a 2-iodohippurate.
54584202	5.5173235 15.266804 4.381851 -4.5479097 -8.082145 -33.520317 -2.589101 -3.6526368 24.138582 15.75943 9.172447 -15.792853 -20.364098 28.081003 12.980708 -0.71554804 28.475618 -15.871208 -45.278805 23.204773 -12.420622 -38.69042 -25.942331 -4.4251604 -25.409437 7.9211297 1.1169518 27.327372 3.1379337 -16.729404 7.366376 0.9924952 1.6661875 21.77337 41.120106 -2.2412887 -9.023027 21.362856 -5.2048035 -0.2576786 -27.479607 13.563121 18.303135 -3.3519197 -6.400506 -2.4203334 -0.56954086 8.339673 -5.9024 35.836163 18.699965 -15.027146 19.711353 0.83801025 24.89755 16.525919 -7.4412456 26.766424 -7.7521667 -2.3527796 17.223303 -21.168072 -5.2630396 28.277905 -16.603266 -7.0881896 9.13075 11.856486 1.4573267 -17.687996 -8.744565 7.157352 -25.524805 4.3576775 8.305409 -16.227625 -25.981056 32.404003 4.6992536 12.401505 -17.96307 -13.441102 -8.454903 16.171774 11.371008 -11.038958 14.186009 -4.5266953 23.32379 -8.797224 4.5428 -4.2845845 -7.95936 7.4865046 -4.26385 0.49669218 11.832397 9.662908 -8.327072 -12.381537 15.417513 -17.850756 -26.034185 2.227626 22.825684 16.076328 -11.274358 -14.092269 -3.7349734 17.96111 -21.566694 17.51004 11.862314 -4.229752 32.113445 -21.80202 -5.739203 5.5331764 24.37205 22.019413 17.992348 10.652327 -20.207579 -9.649379 22.125809 -45.060036 34.709843 15.016605 -25.264835 20.93583 -1.0702916 6.5223136 -30.539457 25.170326 44.41474 14.982764 12.34087 -2.2863784 33.99511 30.890179 -20.166458 0.24272722 7.434657 9.767725 33.25863 -19.595406 -22.32356 28.241856 -22.570047 2.6518352 5.316355 3.1734734 -20.22124 8.049281 7.9506164 8.303338 32.35632 19.773218 38.015583 -13.700792 -33.089092 4.8363833 -16.990805 -3.45183 -10.368657 -1.8647115 55.30062 15.047965 -25.738115 -7.6652284 16.884829 25.898222 10.575566 -1.0204055 -8.242868 -1.596864 13.569029 25.538485 -7.5339684 1.9287733 -22.98354 8.393438 -27.169285 -1.1349136 8.622821 -5.6420875 -4.6233544 -9.914606 7.0712233 -0.49902943 20.841488 13.977041 10.049849 1.1652002 9.01611 10.465086 13.737313 -0.7006573 5.524014 7.0639305 5.3096995 4.3769336 15.052211 32.451702 12.575637 5.60608 6.2905717 1.1957293 4.742563 20.652897 4.4727736 -5.6910596 -23.384867 -15.673368 -2.3574178 14.351821 -0.90708965 -3.2560394 7.716745 -4.7722054 4.553481 -10.842049 -8.153433 12.234569 -4.3941875 -28.053556 -17.953611 9.170144 11.000419 15.148493 0.98372436 6.642536 9.532156 -2.7183776 -1.2278974 6.720953 20.917957 -0.87991416 -24.27646 -23.814655 -13.137662 -1.8243729 -10.778018 2.762863 3.530319 -0.20869309 1.0653437 -0.48415074 -9.765443 -13.691369 6.221633 6.3840017 -15.30576 9.821584 11.560882 26.462542 6.518443 -27.606241 -4.228537 6.8895154 -24.187155 -4.5842066 -4.002372 -1.0435734 -2.6819477 -13.421994 14.479613 5.8102455 20.82637 -6.5554385 3.2563114 -1.592307 -3.3274162 16.915262 31.025335 18.59624 -5.867653 -6.549791 4.888821 1.2148652 -13.51787 -10.109228 2.9967291 1.6584411 11.109195 -20.19977 -24.881248 -7.466628 29.594671 10.767295 14.087899 -12.594914 44.35209 3.7719004 -2.160385 -38.622467 -1.291749 -13.269209 15.018308 14.215668	Gordonoside M is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
86289113	-3.2360198 5.6484976 0.88652986 -7.1004047 -0.81371975 -14.908736 2.3986938 4.048071 0.7277902 3.8525965 3.0255258 -8.541168 -1.4651968 -3.1910121 0.4862918 -6.01907 1.4305439 -5.021993 -16.64488 9.847419 -8.89878 -13.205216 -9.1203165 -9.827146 -5.6293373 5.056926 5.998863 5.1569552 -3.431573 -11.242875 -0.70641494 -4.4539824 3.932551 11.75622 9.18044 5.983029 -3.443205 9.850709 4.140468 9.573819 -7.3939176 1.4504305 -0.70207965 1.1808388 -11.483614 0.83054525 0.43412954 5.00895 -5.03098 13.721373 8.737205 1.1050079 5.5488863 6.363862 11.90225 -0.7178557 1.9061736 5.299131 -0.91068166 -4.4684405 1.7823838 -7.526194 7.696354 7.6258535 -9.227888 5.1957064 6.1706314 3.7685041 -0.7857181 -1.4826194 2.9729857 7.9863615 -11.714503 1.3909752 -4.4013777 -3.2510738 -11.358603 3.0429523 -0.49042976 5.450929 -12.143438 -8.064855 -4.9989467 7.209885 7.107463 -5.3729334 2.571678 5.092459 7.589769 -0.7392641 -1.7986852 1.5966014 0.14603293 8.40958 -1.3902634 -0.32975125 6.140789 -1.7609816 -3.9343975 -0.32565328 7.301314 2.7539372 -9.837063 -4.0229616 2.140347 -1.7465118 -3.8307436 1.3174894 -0.5945882 8.018957 -8.019483 -0.502637 -4.5522995 0.2211748 4.5666237 -5.8931427 0.47516167 6.598978 5.6532016 9.603466 4.7566395 0.6530289 -8.852976 -2.6892767 5.6005597 -12.278335 15.430947 11.700299 -6.6416574 6.265863 9.213824 3.7804906 -10.68673 12.684006 14.382488 -1.2777518 -0.50016534 -1.9386647 20.8284 5.54936 -3.1033406 -0.75652474 4.3264775 9.402374 18.21636 -13.694297 -6.541527 13.00719 -10.786339 1.7435665 5.8117127 0.061198458 -9.541327 4.9604287 -0.35637087 2.089654 14.683828 9.063375 14.427766 -5.5573506 -17.351152 0.8547491 -7.399301 -5.5168204 3.8509054 -9.342241 21.174425 8.2402315 -9.823006 1.1539153 0.53012073 7.4540653 6.3947854 0.6921547 -1.4016542 -2.338344 18.48642 13.172245 -9.224724 -10.397742 1.9555582 -2.0747018 -9.246379 3.854384 6.368141 3.790509 -3.2160602 -3.377081 4.8682365 4.6049614 11.238627 9.012148 3.4568684 -2.9630375 -2.783924 4.64828 4.4261074 4.071584 4.058179 -2.0473318 -6.077352 -4.0610642 4.7918267 10.20345 -0.20755115 -3.102496 4.1109886 1.9914201 4.327907 6.4486966 2.3744898 1.6498209 -1.0306336 -2.7326822 3.6734493 6.2984586 -9.624095 -0.2954496 7.3194118 -0.17028719 -0.3446691 5.2908325 -5.850664 8.361653 -11.662674 -2.0685449 -6.9044113 4.656731 -5.445495 6.876452 -0.013634957 3.8455477 -7.025204 -3.6128168 1.6912761 3.2842553 7.8668466 0.0023551583 -6.8058877 -2.5757494 2.5869243 -0.59204966 -1.7226193 -2.260989 4.235991 -3.8482943 1.1120763 -5.068243 -7.2018337 1.1365588 10.148686 4.363334 -2.549447 5.91262 -0.6722428 3.4671328 8.672484 -9.88584 -1.5773048 -0.7621039 -1.1280744 -9.715082 -1.2783507 -1.0734054 2.4494615 -0.9060272 8.642733 5.2811503 12.189611 -5.4172707 -3.530773 1.7192874 6.4380474 6.4490285 12.543424 4.3869724 -2.9733462 -2.3385465 0.85513777 0.24136811 -6.0756726 0.21881497 2.2684398 1.7082645 10.912923 -4.6799684 -2.2176678 0.88491905 9.747525 0.1768472 15.093873 -6.1584997 12.288855 -3.869291 0.5624372 -13.662639 1.000931 0.06705303 10.121656 4.6431704	1beta-glutathionylseleno-N-acetyl-D-galactosamine is a glutathione conjugate obtained by formation of a thioselenide link between the thiol group of glutathione and the selenol group of 1-seleno-N-acetyl-D-galactosamine. It has a role as a human xenobiotic metabolite. It is an organoselenium compound, a thioselenide, a glutathione conjugate and a monosaccharide derivative. It derives from a N-acetyl-beta-D-galactosamine.
49852324	0.3422418 6.6317806 8.554837 -18.914434 2.5687447 -17.59693 -0.97233254 12.622467 -9.141634 7.8017025 12.246016 -11.713988 4.192055 -15.148447 -3.6426287 -11.96299 -5.6259327 2.4660354 -11.016287 7.8636265 -20.963285 -16.794754 -14.274812 -23.494999 -4.562084 15.781508 14.846379 7.207967 -8.580146 -15.839136 -2.9569764 -15.285564 0.45044017 13.47277 6.978511 9.637638 -0.21803126 17.756943 0.12050493 23.49907 -9.4145565 -13.629095 -3.2799473 0.9725075 -17.21539 2.793954 -0.36390868 5.8499827 -10.371715 13.258377 15.908882 5.585703 7.2165675 10.354244 13.292727 -5.6267433 10.084546 3.5026746 -1.6488893 -2.9142733 0.9642979 -4.9739122 12.459458 7.107128 -4.8199363 6.3845267 6.3528967 -0.30541825 4.0188775 1.2760885 2.190686 9.188757 -14.566452 2.7591932 -9.801978 -1.6904538 -8.761591 -4.7016068 0.2577384 10.18249 -15.732756 -13.302863 -6.968036 10.453381 9.993166 -8.776065 1.1811962 12.404083 7.652433 5.0921493 0.22597153 7.4404683 -0.8533741 10.593431 -3.7896085 1.5606102 3.9109986 -4.5872617 -4.8899603 5.196425 7.934103 9.483597 -10.058138 -6.898677 -4.3745217 -5.362556 -2.7016683 -2.3148818 1.0204688 15.728985 -11.189408 -5.7543383 -12.754165 5.6474953 7.17367 -5.0964756 3.8180008 5.4085846 4.187002 12.286867 14.39043 -3.0940156 -10.814821 -3.0801113 5.5541954 -17.50028 18.309298 18.104063 1.4093704 9.444025 20.910063 -1.7192931 -10.64931 13.667744 11.027796 -4.1194024 -1.8661482 -4.3166256 28.876461 -1.9654835 -3.8859012 -4.4832444 9.8460045 18.373072 17.425278 -21.917637 -0.4871807 13.763446 -12.886449 3.2012928 4.17714 2.7003589 -9.073601 2.3457992 -2.3741503 -0.46487623 19.154367 9.598144 16.331602 -3.7889645 -21.047415 1.6239555 -8.478867 -14.655074 10.250606 -15.123868 14.459586 8.743546 -15.706144 5.368532 -2.9452963 9.177914 1.907166 -0.6048341 0.6159117 -6.726139 23.368484 16.750874 -20.04834 -27.321278 16.580349 -1.7662904 -7.5045147 9.058558 11.979696 4.8459773 -5.7897615 2.4807963 7.1543837 13.163287 14.632328 20.601236 -1.6162246 -5.1994686 -12.887716 3.7869062 5.2489095 9.404722 6.2124977 -2.3667092 -14.928283 -6.6139216 9.453461 13.508305 -6.029182 -9.740495 7.8458986 9.008111 5.548476 10.7195425 -1.3489476 0.28835404 2.7703705 -6.3885903 6.980074 4.6217403 -19.53974 -3.8346272 8.682951 0.70896727 4.276886 15.102991 -10.335572 7.197932 -21.972712 0.37652528 -5.2099895 7.4642506 -13.581425 10.9671955 -6.0199685 3.9823241 -18.712635 -9.522535 9.697642 1.6002591 13.176382 -0.5688608 -0.9452245 6.7103715 13.224324 1.57467 -2.083691 -5.438612 7.290077 -7.4077444 -2.0224445 -1.6191056 -12.192949 11.250053 19.013514 8.110475 2.7532532 9.323121 -9.261516 -2.479322 16.058445 -15.748866 4.8266845 -4.7071185 4.375339 -14.854134 -0.010264933 -4.4164963 5.551889 2.681989 8.824802 7.981108 20.227673 -8.796712 -6.864236 2.4723253 11.7806225 11.0637 15.334251 -3.4691803 -2.7988353 -1.5395844 -6.5787067 -3.5380008 -8.98441 0.9881072 -7.9959364 -1.8230624 19.577063 0.16541143 0.33309352 3.5397196 10.913107 -3.6886694 27.7101 -2.5375748 10.501131 -5.3567877 -3.0551212 -16.718187 3.1230283 1.643779 16.820173 7.1577163	Trypanothione(1+) is an organic cation that is the conjugate acid of trypanothione, arising from deprotonation of the carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3. It is a conjugate acid of a trypanothione.
53262347	-7.0835524 50.319702 24.71884 -11.420065 3.0942678 -119.014244 10.121328 6.5000577 67.65585 30.854189 4.383235 -36.45551 -51.00569 46.969967 34.33424 -26.968111 32.395123 -44.994717 -150.74863 61.729794 -36.676678 -87.78966 -69.41822 -38.785122 -62.65165 14.168585 14.345955 52.911583 1.74466 -39.017426 9.476972 -9.585556 18.11459 53.316772 112.11702 2.9338405 -27.408754 65.37872 9.7948885 -1.3827285 -61.791073 16.800518 -14.020248 -3.2598002 -27.4904 5.9529114 -3.9600797 40.45259 -6.4344363 121.39539 51.739536 -22.671717 65.075294 15.209046 94.21135 -4.251813 -25.116293 47.604008 -26.950428 -20.369051 27.1941 -51.02172 5.0317535 45.70989 -34.40316 1.1420022 26.226372 17.999659 4.8940015 -45.750385 8.008006 32.201664 -65.99011 31.933697 -0.6735234 -33.935406 -103.453 71.376305 -4.2478323 10.178991 -55.123066 -40.633816 -31.284044 17.727543 30.42401 -10.463615 58.3731 16.415346 53.672142 -24.68461 -7.0035105 0.13024153 7.340497 13.758432 -11.589014 -30.809961 56.19957 16.943977 8.181156 -19.899591 59.63005 0.11464516 -84.88834 -6.8122377 43.587902 29.891973 -2.8007226 5.516132 17.719769 34.23836 -46.65973 37.29108 12.956272 -13.730222 83.98277 -54.215786 -31.962788 27.909576 67.646645 57.0823 68.98057 21.858776 -66.59722 -14.027686 36.436863 -132.87831 101.559326 56.891865 -71.59991 55.12476 8.100165 16.759504 -76.234276 97.3434 132.47697 26.209814 35.3132 -14.16531 102.52631 85.04024 -56.344982 0.29381955 19.745787 31.113827 135.33318 -65.471054 -45.642273 99.417564 -87.1974 17.502264 50.673733 24.886374 -70.68141 24.741562 1.5457981 37.480164 110.0173 73.96458 126.88561 -29.13732 -115.72453 11.409007 -54.063824 -12.645825 38.611603 -17.324509 164.63983 51.362793 -68.86994 2.3424506 51.794853 76.56077 44.988377 -15.209736 -25.29866 -0.37291777 86.611755 77.00823 -19.48741 -18.224838 -62.422554 16.813778 -63.33331 -1.7522203 16.12149 -17.668911 17.444288 -47.24796 20.164919 -4.1279106 36.813805 48.286583 15.622763 35.007687 3.1640134 44.369 15.613903 4.903481 10.723409 18.327038 1.2955613 -8.1440325 38.75966 84.73826 34.197037 -7.9228106 -15.862022 0.10138154 1.4495517 52.478306 4.828153 -14.507038 -48.134773 -33.96251 -30.382875 44.238785 -9.052696 2.993725 40.514824 -38.481506 -17.735512 -1.9985753 -7.80105 57.449577 -36.822464 -53.161987 -61.101524 17.067915 28.079445 29.291386 3.085707 19.653967 14.210317 2.060009 -8.745733 7.383382 74.50217 -11.631857 -83.477776 -42.876064 -20.022236 -6.370489 -0.7653882 -18.73434 50.955513 19.081217 6.696631 -42.44585 -16.125826 -3.3425183 21.407677 17.606607 -33.57124 32.218956 41.929905 48.40271 2.9332454 -93.46046 -42.707283 19.111 -43.205017 -45.530087 13.347193 -7.740016 18.489906 -20.25186 44.444977 32.272118 58.730824 -14.745106 0.44909102 3.6582496 11.795425 2.6789649 93.33487 91.08885 -7.059039 -43.00936 46.16071 36.314842 0.26178342 -13.694889 -0.8617371 -2.6382694 65.10486 -52.950546 -35.194515 -29.72041 78.35722 25.606543 33.73621 -25.400257 103.769035 -7.5869455 28.979698 -87.39088 -14.784598 -15.970167 49.612602 26.140894	Alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
46174032	1.5941916 13.4059 -0.30145302 3.232891 3.2433422 -22.624685 -0.75979656 1.7231393 10.917491 5.8592925 -0.43746868 -7.600076 -11.494364 8.475234 3.0088668 -1.0264435 5.988222 -6.992787 -29.689447 14.888175 -7.873739 -16.84594 -14.244025 -4.47642 -12.67452 6.3559794 -0.81112844 7.4778285 0.9534842 -5.6110163 2.0534265 0.44432852 4.8715806 12.22677 21.617481 -2.804185 -7.480093 11.655329 -0.075161874 -1.7855585 -14.145091 5.331752 -2.0051658 1.3902429 -7.1017265 -0.12377267 -1.3812317 5.53684 -2.5365148 19.865705 7.538666 -5.034706 9.736877 1.6382948 15.993808 0.3357797 -4.882173 8.360915 -7.5780163 -6.021174 3.7078142 -7.9071474 3.71673 11.78267 -7.3961186 -0.49237216 3.6037734 6.757875 -1.1779277 -5.4514017 0.9578059 8.259308 -14.05577 4.546297 1.9001538 -5.908864 -17.482115 14.497126 0.9140621 5.4677386 -10.706404 -8.400178 -5.162493 5.3265276 3.783411 -3.9834504 10.767728 2.0937886 11.515686 -5.7459636 -2.0687926 -1.35118 -2.186028 2.7829614 -5.2524257 -4.644603 9.929922 -0.6326138 2.5105255 -3.2180052 13.896303 0.9346375 -15.123291 0.295901 11.49542 2.221387 2.1769772 -0.16430819 2.060378 6.7819986 -8.771908 5.0612116 3.5270936 -0.5682356 19.469687 -11.186793 -2.2561302 3.8233314 12.07058 8.893378 9.910919 2.287995 -19.80773 -1.781489 5.868329 -20.639118 20.914576 8.719976 -14.164748 8.806546 3.9381878 3.0985284 -12.438896 18.620867 26.70323 2.9013627 9.07356 -2.7165742 13.865089 13.987719 -4.901745 -0.70748776 3.3046908 4.5270743 23.643682 -5.39642 -10.272976 22.649723 -15.845886 4.496514 13.134561 5.887605 -8.696353 1.694472 -3.0198798 9.97982 23.446514 12.218672 18.62743 -5.8427563 -18.057678 -0.5293172 -12.557862 0.73195267 5.0035434 -5.3108187 32.227924 7.7594523 -10.651446 -3.2388513 8.466936 11.101364 10.301113 -4.9934487 -1.8253367 0.841498 13.485862 10.850187 -1.115633 -1.7920861 -12.711492 2.5828161 -10.137258 -3.9119656 5.722184 -2.2807994 7.062732 -13.3054495 6.053501 -2.4949899 7.1510744 6.7415814 3.1715803 5.180205 -1.6400306 10.592467 1.0031261 0.6229203 0.1713149 1.4859889 -1.8710723 -5.08231 9.00227 12.382016 9.459034 0.5837385 -3.4604485 1.3754914 0.32497817 10.303984 2.7880726 -1.2773622 -8.9114485 -3.4928236 -5.0842934 10.325105 -0.51252264 1.3711767 5.3003006 -6.4911714 -3.9781635 -6.1865325 1.1917537 11.376287 -5.927189 -14.257431 -14.527523 -1.6484405 4.1506047 4.981092 0.025891334 4.45852 2.6960673 4.7961545 -3.4164083 3.918635 14.984064 -1.3919846 -11.148703 -6.275558 -4.2542195 -3.1550803 -0.7613096 0.555251 8.3498955 0.18987963 -0.47148207 -8.45239 -0.11880652 -3.486344 3.4038944 2.3729756 -6.633512 8.337322 7.2172976 12.054373 -1.1404202 -21.156912 -4.433301 4.8641906 -8.265746 -4.5438967 1.5009888 -2.6802306 5.9093485 -6.6431518 10.306827 5.59077 9.110078 -0.87100923 -0.512974 3.1202219 2.3610256 -5.330001 16.98934 13.835549 -1.0926372 -11.826722 6.22199 6.8104873 5.449906 -9.876671 1.4786158 -0.2685513 8.438007 -13.893436 -5.235977 -3.7885003 9.827707 0.8831004 4.030554 -11.208617 17.740046 -1.5625653 4.365158 -15.585421 -2.2712152 -2.5777543 6.0584865 4.8130155	5''-phosphoribostamycin is a glycoside phosphate that is ribostamycin (vistamycin) in which the ribofuranosyl residue is substituted at position 5 by a phosphate group. It is an amino cyclitol glycoside and a glycoside phosphate. It derives from a ribostamycin. It is a conjugate base of a 5''-phosphoribostamycin(2+).
144194	3.593233 -6.472893 1.1606376 -0.8674345 -9.856211 3.7258246 1.7993183 2.2312493 0.46710035 7.412437 7.44139 0.8552602 2.9553614 8.000338 2.3085263 -3.2870882 17.356758 -0.29941234 -8.640785 -0.83767354 -3.4156282 -4.992607 1.7286402 -5.2872696 -7.821616 -5.8075304 4.188404 12.641949 -5.47873 -1.4821026 1.6316966 2.4991546 2.2211187 12.171929 5.582979 5.736354 7.2302933 -0.04754892 -4.1157713 1.4710752 1.4243112 2.4220064 1.8933384 -8.2266445 -1.151479 -0.2447812 7.2509427 -2.3489377 0.38031352 4.4899726 4.5833626 -1.4366384 6.2942142 0.17386544 2.9198565 12.136715 1.2610614 -1.4057567 0.2199408 -3.8768835 9.592101 -6.561002 4.1991453 11.578764 -0.47401366 -5.8779936 6.1377277 1.6964679 2.1685734 1.2225213 -4.6377983 4.364242 -9.563965 6.763276 4.560896 2.5317621 -4.779923 0.4357572 5.7254715 0.33706406 -1.0644014 5.459326 2.269681 7.2086973 1.670686 -4.618823 4.3021164 -0.59230626 6.453911 -1.662844 -0.6577621 -2.6745138 3.887659 4.9039254 1.5790995 7.8971877 5.220171 8.707201 3.9933918 2.7128172 0.95262027 0.6706594 6.212554 1.9205935 -1.2454633 1.0713588 -7.4384418 3.2109313 4.0097117 9.944538 -8.43972 -5.49402 -8.303296 -8.427971 -5.3100367 1.2291927 -1.1720741 -0.8416043 0.17161131 4.9621973 -1.6756018 0.13717927 4.4114933 -1.0724363 -2.4359207 -6.877728 5.585728 3.6512794 0.4075628 12.73126 1.3937019 -4.928745 -6.1886334 0.4509606 -0.5627002 -0.48864058 -1.7307997 8.237383 7.413587 3.5632179 -11.174613 -6.2333636 1.7359487 2.7505352 7.0230107 -14.267024 -6.1466613 4.349073 -6.5486703 1.9763339 -3.8580105 -5.832042 -9.96112 8.006522 0.8403344 -0.48855835 -5.982571 3.9799733 5.765169 -3.1082978 2.2794018 3.1007648 -5.34571 -5.128832 -7.6768637 5.942696 6.306734 9.179169 -5.3623805 -4.1180816 6.4723263 9.355681 -2.4354343 -0.30456206 1.7980226 -5.384131 6.9746685 9.431884 -3.2289321 3.3925 6.0243692 -4.8269672 -0.6764524 3.1985354 0.8756134 -2.9747193 -4.1037827 3.6623197 -0.014864553 0.7627879 0.92846 0.8996345 1.3282131 -5.0300236 11.055109 4.903733 -0.7862101 -8.080458 2.417896 3.6964374 0.45272973 0.799365 1.9537196 0.5692322 -8.165327 3.7936668 -1.9225683 -3.1719732 4.219655 -0.913428 5.889491 3.4105139 -3.5343676 1.52234 2.2569413 3.563684 -1.2495453 4.4506435 3.6007438 6.675641 3.9724073 -3.6003623 -0.9996769 -0.8019103 -6.5164814 -3.8720107 0.626451 1.646534 3.8633256 1.1547879 2.9056814 6.1665964 0.3268444 -1.4643992 1.4605985 0.90152836 0.65687144 0.21918982 1.3586922 -6.8186975 2.0642235 7.212334 4.553507 -3.556972 -0.92618376 4.7335906 1.33856 0.14881013 -4.15508 -0.13130493 0.46412623 9.8308735 5.250806 1.5984532 -4.414574 -0.21460617 -1.7284044 -2.2538629 2.184203 3.4033697 -1.9758234 6.6828513 -4.972818 -5.0013757 -1.8635898 -1.5376356 4.0036607 0.25670978 4.6978 -0.41411743 2.5839303 -4.469979 0.47849953 4.431077 4.131341 -7.0973387 -5.997058 6.608105 -0.7506127 -0.7627341 -10.560987 0.35825476 -11.68712 0.83622456 3.274838 -0.41646698 -7.1997595 -2.1926036 7.7994986 6.182007 8.963088 1.8180044 12.870169 -4.760616 -4.07399 -11.010939 -0.1444516 10.6312685 1.0441539 -0.35750872	Tetra-tert-butyltetrahedrane is a polycyclic alkane that is tetrahedrane in which each of the hydrogens is substituted by a tert-butyl group. It derives from a hydride of a tetrahedrane.
23494	5.6809855 4.478115 3.2177827 -14.016798 6.5822988 -6.3788333 -4.3770123 12.458422 -12.134349 5.9504137 9.856923 -17.613718 2.389376 -8.178901 -4.591154 -7.896864 -6.251819 12.927663 -15.403217 -4.4698453 -10.408828 -5.3950543 2.128774 -28.034382 -3.1886036 18.054295 -0.33929583 15.407612 -11.959149 -8.089673 3.3328426 -9.264098 -1.188791 10.277943 11.76859 11.237642 -12.943869 30.220663 -5.619128 14.959005 -4.7327933 -21.64839 -0.964391 -3.1391711 -19.28169 -1.6763453 -6.9450207 6.3543053 -0.18777917 12.73743 13.193598 8.087568 11.307135 11.242712 8.640753 -17.227854 3.5268745 -3.9809644 2.998475 -5.465726 -5.1960583 -22.735428 0.6473839 26.019735 16.658228 0.35480642 -4.910004 -3.0997896 5.259537 -4.8314905 -2.381518 -8.174412 -6.8470254 14.001894 -3.129749 1.2616398 1.7166255 11.4199915 1.6396996 0.76672137 -14.11595 -2.8349974 1.8889364 14.438646 3.9720967 0.24103878 7.8428216 4.93572 24.134436 -12.514943 6.7072406 15.941224 12.403065 -4.3913407 2.7088735 -3.7711039 2.1034594 -0.49726236 12.876056 18.928318 11.121594 11.438451 -9.07082 0.8380475 -19.198496 13.217425 5.943614 5.004119 8.650187 19.005856 -8.761356 16.082905 -15.000577 -3.3541603 2.8715777 -2.6791368 -1.9720124 7.2962375 12.974468 19.99307 24.294756 9.488832 -15.80143 -1.0268312 7.0773487 -29.174236 11.49028 19.675877 4.9608464 11.2973585 23.86801 -17.21312 -6.03839 7.5436144 11.824466 -5.900739 12.189104 7.052757 24.523235 -3.965956 -15.392109 3.778105 1.0516613 8.779688 21.386164 -29.168901 -11.868348 22.574995 -16.046225 2.8219595 7.2511287 -0.59826744 -10.736566 6.27547 -13.574307 8.56677 10.831439 21.069237 28.676107 0.87001544 -17.159119 4.2120376 -12.675112 -15.063565 16.500776 5.33677 9.155877 20.350216 -7.416837 15.588493 8.492975 17.418747 -4.6635876 1.5297129 -5.345413 -1.5636481 26.39682 8.297214 -27.595497 -27.84549 1.9346434 3.9384706 -7.8670144 2.051811 14.99925 10.103499 -3.7255652 0.6667065 11.838675 19.863106 3.1571798 25.206186 -8.778414 -0.3810833 -1.7815163 3.0333421 -0.96105194 15.069617 12.36974 4.0407543 -14.779249 -2.4189103 6.5484924 5.8668914 3.5604358 -18.952415 1.5908868 0.45477688 -1.4957463 -0.11364877 -10.3748455 -2.535522 12.845185 -20.348366 0.0359872 -3.35265 -15.833002 -2.8925114 17.006798 -8.733017 -7.855033 11.293599 -10.220048 8.28185 -37.821465 4.8887224 -10.288102 -1.7833886 -14.195306 17.172337 -2.0148807 3.3323426 -12.104926 -8.269624 0.053103216 1.2290426 22.984638 2.1027112 -7.3073215 5.0008707 -2.981375 -8.870908 8.106011 -4.7075925 5.911639 9.52496 7.522579 -6.4394712 -8.317099 16.023663 10.650387 -4.049326 -2.88834 4.6212935 2.6530852 -6.144277 10.512358 -16.316664 -15.940915 -9.792568 1.9912372 -10.711993 -1.1543839 -9.666523 12.020829 -1.4362161 0.25713527 -17.035965 15.651442 -4.931404 -12.324988 -10.001594 1.9063395 4.727091 -2.0897706 22.517584 -9.756625 -9.238558 16.91669 -10.458196 -10.851961 -4.5617423 -7.3640046 -6.662029 16.916494 9.416266 4.0237203 -0.09095763 12.131115 12.825603 15.972871 6.031632 10.211001 2.0053194 7.847256 -14.359145 14.129038 -1.8125106 8.34753 10.987046	Tetratetracontane is a long-chain alkane consisting of an unbranched chain of 44 carbon atoms. It has a role as a human metabolite.
5460631	0.06544227 0.09804316 -0.20698768 0.20311007 -0.6116844 0.3433032 0.20131692 -0.061133355 -0.19094776 0.29069418 0.32680684 -0.06599873 0.40369952 -0.08157975 0.27888218 -0.2626469 0.055640057 -0.19635284 -0.3793717 0.3741417 -0.358801 -0.022876043 -0.26398915 -0.0480523 -0.45269087 0.15770033 -0.29425338 0.24136731 0.07310514 -0.50243086 -0.32174256 -0.08034249 0.17274496 0.38741165 0.36947554 -0.1789351 0.10759948 -0.0417721 0.39367178 -0.03812164 -0.2120221 -0.12988313 0.23464386 -0.104322456 -0.14828339 0.043141656 0.36280903 -0.38702288 -0.44260806 -0.2533437 0.48995548 -0.20488343 0.17973894 0.13648592 0.2602642 0.34367615 -0.19006568 -0.14622599 -0.13615763 -0.049850572 0.16722593 -0.14682046 -0.051318288 0.50939506 -0.14764914 0.27890745 0.1029111 0.107962556 0.10350134 -0.08056199 -0.07286228 0.396617 -0.37165406 -0.17736603 -0.16019699 0.123033814 -0.16407435 0.27467638 0.08841536 0.28762788 -0.06535995 0.048368026 0.11020485 0.4963165 -0.028122274 -0.25438404 0.06395978 -0.18880847 0.48450816 -0.048852596 0.00934214 -0.3156642 0.04912603 -0.094909795 -0.13277088 0.23866545 0.3202624 -0.36047226 -0.020321839 0.03840985 0.36673647 -0.15649319 -0.104084015 -0.037861995 0.100107655 -0.12724487 0.25034553 0.08959961 -0.17063756 0.3907225 -0.07701382 0.21435612 -0.12026145 -0.071695514 -0.1325751 0.29202694 -0.12848222 -0.21660864 0.13834503 0.18975562 -0.2227734 -0.16572762 -0.16320136 0.058569975 -0.14352487 -0.24651167 0.18512261 0.2654601 0.12083854 0.17059526 0.30696043 -0.3758044 -0.36645228 0.14724493 0.23749726 -0.14019355 0.21733287 -0.12431608 0.27895623 -0.06648429 0.051829774 0.41062078 0.1394779 0.18993387 0.277466 -0.19327718 -0.39452884 0.36713716 0.070691034 -0.021099392 0.012273788 -0.1331179 -0.18487805 0.14230698 -0.10691099 0.08789657 0.15210168 0.30747232 -0.27941278 -0.16696684 0.16646849 -0.005819725 -0.17302956 0.3369139 -0.11915751 -0.46617472 0.47127324 0.3359786 -0.24141319 0.10381366 -0.15231377 -0.03054526 -0.0064832307 0.19631119 0.17571758 -0.07199095 0.22190455 -0.0359151 0.11805333 0.033187103 -0.01722898 0.008480379 -0.06557703 -0.17917502 -0.044594456 0.2159868 -0.5260929 0.32365584 0.10542162 0.040229492 0.36064482 0.5105773 0.016499596 -0.09073273 0.27103552 0.039589785 0.5511733 -0.090013355 0.26935554 0.094152324 0.13103907 -0.17025644 0.35753846 0.22307476 0.039016835 -0.12464687 0.044886246 -0.27644318 -0.031167537 0.21394816 -0.06077732 0.38028312 0.32859427 -0.035309225 0.5759614 0.13873975 -0.2421396 0.5115168 0.24211913 0.59474134 0.45127213 -0.5893209 0.11453325 -0.019833846 -0.52639043 -0.017803088 -0.07828327 -0.267484 0.14908536 0.19069645 0.3134634 0.52810055 0.2524044 0.09525475 0.17913535 -0.032877363 -0.19123109 0.32162637 0.042530283 -0.05264543 0.19434556 -0.53398174 -0.32463315 0.17440534 -0.38359326 -0.165204 0.2633996 -0.07472511 -0.56480664 -0.2800487 0.025656205 0.017772414 0.7131286 0.35448337 0.12782271 0.21863632 0.022539169 -0.1706717 -0.022847965 -0.15675685 -0.102693945 0.24321614 -0.24744287 -0.069463044 -0.075271696 -0.28362387 0.08393493 -0.2002424 0.3610358 0.048406336 -0.31852886 0.06157822 0.06230566 0.2795048 0.2972247 -0.46266744 0.2226596 0.34439462 -0.019315764 -0.36753488 -0.028323114 -0.25601286 -0.43290693 0.24969506 0.45361206 -0.25004372 -0.4329553 0.19042404 -0.054423932 0.27918118 0.29528344 -0.15103842 0.120925605 -0.23956615 0.24538629 -0.053015262 0.08307964 0.22935171 0.18959248 -0.13422216	Protium atom is the stable isotope of hydrogen with relative atomic mass 1.007825 and a natural abundance of 99.9885 atom percent (from Greek pirhoomegatauomicronsigma, first). It contains a proton.
25102847	-4.370743 7.159913 -2.2347894 -6.735936 2.879949 -11.382137 -12.569846 2.6087685 -6.1900063 3.3560429 12.147543 -10.680076 3.1762536 12.4072485 6.8885527 -2.8093941 5.518165 0.35750568 -15.679715 10.242092 -8.174194 -3.7216308 -0.040759593 -10.7725935 -1.3750483 -1.5347712 -0.5208914 12.73533 -3.4293337 -6.928026 2.3876271 -1.4521921 5.6296153 7.45568 -0.87122846 7.1668687 4.397272 6.4862924 1.4376885 -0.37557742 -4.9312124 7.447985 3.6544 -8.898524 -0.33666125 -9.427276 11.635822 -8.61912 -1.7552493 5.916405 12.374067 -0.25881273 6.2194643 5.8801103 -2.5251799 0.8040089 -2.6079304 -4.050921 -7.9253473 -2.0585003 -0.32648772 -0.016121984 -3.6508121 4.8494716 -2.7466664 0.9624324 1.2715478 -1.7271119 -0.0025003552 5.370191 0.5236877 3.1130934 -3.3380764 2.8435867 -5.4763174 -1.03636 -7.5614214 11.080179 11.429286 12.531113 0.7072496 -7.8047104 -0.71573347 1.3504496 0.7497635 -4.391936 -1.97742 -4.459454 16.129889 -3.077486 -5.819503 -11.105469 -2.1373298 4.183427 5.071361 3.9332135 2.8050678 -2.2017825 -10.369601 0.7692636 -2.8090558 -8.712253 -9.021538 -4.969802 4.019951 4.070492 -0.892241 -12.465236 0.8178151 7.419773 -7.40882 -5.4699764 -6.648002 -2.6492722 10.114934 -6.600082 5.707826 4.079161 1.0504305 8.042122 4.7239866 -4.0947495 -7.6884336 -2.2292736 15.458004 -11.963667 12.814918 9.72586 -2.4472067 3.1106458 8.076033 2.1092138 -15.491112 4.682699 12.735093 6.782753 -4.524091 -7.437009 4.97441 9.025814 -3.9288542 -1.6887056 0.18088406 6.039161 13.722536 -14.125418 -4.8706555 2.852986 -9.264461 4.0072513 12.06355 -6.592352 -16.44693 4.6083517 -0.83897483 -0.51961446 7.8538017 0.22529073 3.8779058 -12.231874 -4.8686137 -2.923561 -8.223477 -3.403265 8.762991 -7.8018613 16.595495 7.0954633 -6.6344175 -6.170323 -0.24722268 -3.005265 10.9025 -2.653961 8.310629 -7.3152537 6.140637 1.7655096 -10.830273 0.9429648 11.345655 0.20700833 -7.817686 -0.73150134 9.825058 0.291998 -12.435783 5.1647835 -2.8384104 2.134369 13.990878 -5.8896804 1.0780969 -5.9967012 -6.4977765 -4.170864 6.6389112 -2.334361 0.53301185 -1.627202 3.5103536 -11.535122 3.9300988 5.558803 0.14763217 3.707456 -0.7802454 -0.80761176 10.369505 7.179788 -4.07173 11.02246 2.397545 2.9795852 11.347742 3.9808323 -6.433529 5.6877737 -1.5525472 -1.8315176 9.182553 -14.053773 -15.375404 -4.5230136 -10.605592 -0.059785232 12.116007 -3.1032636 2.0980773 -2.9713407 0.45487708 16.487196 1.5227879 -8.3353615 -3.5424044 4.727468 -3.5423846 2.3775342 0.72151405 -3.0392416 2.0822167 -6.378191 -5.662326 0.36058223 -1.6502414 -4.5169 7.6217327 1.36602 -9.005014 2.6238344 2.5956895 9.621507 11.560023 -1.4461559 -10.238265 0.7935597 5.22329 -7.3055744 3.3576822 -10.653985 -5.133212 -4.903912 -7.7219367 7.8990946 -11.806465 -2.0203314 -5.264042 3.1359248 1.1420996 4.84122 4.663744 -3.3002155 2.837051 13.633738 19.552692 -9.702514 4.1309214 9.101493 2.4660382 -0.067802876 -15.473912 -12.227449 -9.317538 11.808041 6.663078 -4.799608 5.7364435 -2.8807702 7.573931 -3.589561 5.3888865 1.5636085 14.036194 -4.849161 3.12209 -9.046116 0.12815213 0.38039422 2.5592892 9.577277	Cabozantinib is a dicarboxylic acid diamide that is N-phenyl-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide in which the hydrogen at position 4 on the phenyl ring is substituted by a (6,7-dimethoxyquinolin-4-yl)oxy group. A multi-tyrosine kinase inhibitor, used (as its malate salt) for the treatment of progressive, metastatic, medullary thyroid cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinolines, an organofluorine compound, an aromatic ether and a dicarboxylic acid diamide.
21594790	5.9511027 4.9798546 -1.9591782 -4.787098 -8.02974 -3.8830626 -4.365423 -2.069568 0.2582214 9.640038 8.287897 -9.981323 -1.1043844 13.127166 0.71993804 -0.25494912 11.911619 -3.4925675 -9.673217 4.9384294 -9.25553 -10.657821 -10.497645 -1.278083 -11.046655 2.3981805 -0.25434443 19.543903 -1.2797141 -6.6736546 3.0319276 1.0947924 -4.4259405 7.396071 14.17209 -0.36878824 -2.9496658 5.139118 -7.838552 1.951434 -5.1644545 0.855477 13.659907 -3.5856476 -5.000222 -4.55602 2.3479183 -1.338012 -2.8029132 4.604005 7.7882004 -5.0596876 4.141269 0.5325561 1.9180188 9.016458 1.1602386 8.825416 -1.0010056 -1.5876782 6.247066 -10.58959 -2.1601849 16.860474 -3.2250645 -1.5388966 5.125441 5.0470047 5.3864136 -5.110688 -7.0600724 3.3858604 -9.536787 -3.4090796 4.660173 -5.370209 -2.1434128 12.980949 4.53559 7.1990986 -5.4408674 -1.1303205 -1.1683282 10.5007105 3.7663255 -8.126645 4.563054 -5.132434 16.437937 -5.077494 3.7748556 -0.91804516 -5.056208 2.1393342 -4.1371074 8.363707 -1.707438 3.766828 -5.286943 -1.3261634 2.2339346 -10.017507 -8.272318 1.3292927 4.630443 5.756025 -9.153487 -9.058666 -5.6569033 10.79028 -9.618921 1.829917 1.5243345 -0.3811043 6.7397385 -5.237169 -0.79499066 -2.119324 6.7630887 9.747172 3.349984 5.4416885 -4.781254 -1.8178515 8.494501 -13.732719 11.791595 5.7186112 -3.3895314 8.087592 5.0149984 -0.15495297 -12.941241 1.9815342 8.828672 1.9899564 5.242162 5.071941 13.032298 5.9393973 -8.413417 -0.035480894 0.78887594 7.040825 0.08634579 -8.9668455 -7.120307 5.302827 -5.7799683 -1.0892513 -8.079602 -2.9361258 -9.302898 5.4805746 6.9900017 -4.462046 3.9173386 6.213659 8.492657 -4.671424 -4.9437838 3.5917678 -6.4587035 -7.016658 -13.862858 -1.2819061 8.837057 2.8724904 -5.4026523 -3.358914 -1.6225247 7.535492 -1.6176851 1.8709135 -5.111423 -5.943111 0.47488216 9.469828 -5.444282 -1.731366 -2.509121 6.377465 -7.0525293 0.91006577 8.311489 1.1814044 -4.650511 3.4578638 4.3706985 5.1747155 8.006327 9.031704 6.422968 -8.7725315 3.9622836 -0.18516962 9.848188 0.76939106 3.4148602 4.4629126 2.3025956 3.225589 7.6634073 10.688725 4.0340805 4.6772647 7.2506614 -1.0866212 3.1636248 5.783983 0.95875555 -4.0724335 -7.698686 -8.792415 2.4257104 2.0054457 1.2080427 -4.5227947 1.7487657 4.282966 4.8942513 -4.580395 -5.7448783 0.44888443 -3.2372184 -8.126869 -4.982779 3.4258125 -2.4125946 8.622702 -0.9108149 -0.28944692 3.81518 -4.722763 5.158735 3.4122396 4.2785664 -0.5724641 -1.4133627 -11.027905 -6.7474976 0.5937566 -4.4683933 1.6311224 -6.470789 -1.2340361 -2.2668061 5.558277 -4.1956224 -6.0487905 4.9583106 1.2641072 -2.6428988 3.7743602 -0.18724068 8.704841 7.032604 -3.5973191 1.8488837 2.3537922 -7.684505 1.5859663 -6.350835 1.0906222 -4.2568088 -3.3328047 2.3241935 -2.5674317 6.2709684 -2.9739022 -2.3977375 -3.921191 -4.720337 9.486888 8.64639 -2.5469337 -1.4572608 2.439125 -3.3592026 -9.002427 -14.81101 -3.1247096 -2.9876018 3.072773 1.4861591 -7.3964496 -13.988379 -1.4693452 11.308484 4.5001364 6.058421 -0.95480824 15.064969 0.9358041 -6.56893 -15.193379 0.31642765 -3.6923616 1.5709327 7.286934	Cycloeucalenone is a pentacyclic triterpenoid that is 4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-ene which is substituted by an oxo group at position 3. It has been isolated from several plant species including Quercus variabilis, Ammocharis coranica, Solanum cernuum and Tinospora crispa. It has a role as a plant metabolite. It is a 3-oxo-5alpha-steroid, a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a 5alpha-ergostane.
91694	3.461433 2.7033906 -0.63542104 -4.303041 -2.7180724 -0.19233623 -5.662949 3.711632 -5.8214154 3.9117703 6.2594104 -5.5163927 0.7019862 8.539478 0.18754524 -0.6566446 6.934199 1.631096 -4.9492054 2.0311985 -6.027198 1.2027214 -4.071537 -7.301037 -2.3616002 -1.3708391 1.4032147 11.036647 -4.6000767 -1.9455383 1.597664 0.27877265 0.70075023 4.7437906 3.0135672 1.994755 4.579018 -0.10247061 -2.6352324 0.44623277 -3.0697732 -1.1747541 4.564609 -3.3037524 -2.8020248 -0.6698942 7.055189 -3.8434012 -1.5738734 2.717897 5.047917 1.0917728 1.7135682 -0.0024662074 -1.7037532 2.714407 0.02091761 -1.6497275 -2.697573 -0.9152343 2.5895514 -4.614301 0.10213561 6.3442817 0.27854046 1.0620233 0.33969146 0.19295803 1.366549 0.5515507 -1.8042507 2.2718658 -2.4123375 1.3993813 0.35172153 0.09925653 -0.9296875 7.031569 5.5069513 4.6594357 -2.8339303 -1.0520179 1.6704932 3.8642638 2.16966 -4.169089 3.4664881 -0.87663734 10.761105 -3.8829184 -0.8356938 -4.710179 -0.74818647 1.7049971 -1.1104227 6.210725 -1.9343623 2.304269 -4.019173 3.2525148 -0.74833745 -2.962398 -2.724291 -1.4111979 1.1701893 1.6121098 -3.4584706 -0.33390695 0.56670165 5.327237 -3.8330257 -4.59724 -4.489933 -2.1267736 3.8662474 -2.6642873 1.1117195 0.90252614 2.6968284 5.9008527 -0.8006149 0.43431163 -2.9762902 0.5342325 3.1644406 -6.834934 5.546179 6.530866 2.3878322 4.53428 5.068727 -0.54187965 -9.913892 4.2673 3.9977748 1.1036102 -0.8547233 0.9365537 3.7767742 2.267249 -4.1583047 -0.92689085 2.5892136 4.2858443 6.4534054 -7.6593204 -4.0125566 5.8061857 -4.6007533 2.9316154 2.2000022 -4.1553903 -7.1325164 3.0236032 -1.8493005 -1.3522071 -0.5031417 2.8182023 3.763208 -3.5378973 -0.47181067 -0.3109976 -7.365813 -5.8204775 -1.500946 -2.4128249 8.780396 5.583269 -1.0582877 -2.6763747 -0.6945269 2.009592 2.4271874 -1.1512733 0.57404256 -3.0902925 3.1991522 2.9984443 -7.7906218 -1.2131791 7.4181757 -1.4882116 -2.9947507 2.0783465 4.310099 -0.19986264 -1.2816572 2.8333468 -2.4551153 2.6704295 5.821801 1.0137001 2.2303414 -3.974702 -1.4711456 0.9889282 -1.6486777 -2.248511 1.0218595 1.8408177 3.0068016 -3.9620218 1.1550871 1.6953058 -0.17429793 3.3818686 0.8747835 -2.0694761 2.9098399 3.5558977 2.3897464 1.3214653 -0.570475 2.703103 3.0828273 1.31431 -1.0593517 -0.44908196 -0.029063433 1.2346492 4.403172 -6.7467656 -4.9028563 -4.3952208 -6.5342045 -1.3948408 1.2932675 -1.9363648 0.051248193 0.8035767 -0.8470647 3.601943 1.7421095 -0.8991065 1.2988663 1.4192096 -0.14230329 1.3814125 1.9420605 -2.353512 -0.5527134 -2.390327 -1.9067614 -1.3917282 -2.1174262 0.851434 2.7333126 0.97206545 -5.4680753 1.958259 4.0683584 6.8906956 6.946312 0.26695302 -5.1520824 0.72984505 2.1868498 -4.0186977 -0.29980618 -4.1485505 -2.4095557 2.5597126 -4.6743793 1.5122678 -3.995957 -0.987311 -0.33141962 -1.4139439 4.3366394 4.6555705 1.2154173 -2.393679 -1.3679388 4.9287095 9.293728 -6.033828 -2.3370624 2.543011 -3.521279 -1.8183056 -8.4314995 -4.579361 -7.741974 3.7973263 3.8671494 -2.3697755 -0.5855449 -3.039202 4.638798 2.176612 3.5426443 1.812903 7.670944 -3.8037884 -0.7103061 -6.5784 0.17921747 2.4506712 -1.7230492 2.4466937	1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine is a member of the class of piperidines that is N-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a p-tert-butylphenyl group. It is a member of piperidines and a tertiary amine.
54675846	1.4060687 4.926597 0.786206 -3.768426 -2.150718 -8.720408 -4.4901733 2.1771634 -4.3923254 3.984905 7.467315 -4.162642 3.876351 2.37106 3.6267078 -3.3699374 3.3367338 0.55191034 -8.508483 4.547947 -2.5018516 -4.3163567 -0.324951 -7.0089273 -2.52869 -0.5231966 3.1197472 8.046218 -2.6106477 -5.1626377 -3.039102 -1.8675282 1.0166655 2.9981363 3.9422143 4.106439 2.131834 2.4595058 1.880556 3.3345473 -2.1669931 1.9698071 1.2814767 -2.5874226 -1.4241573 0.6312511 2.9597905 -2.2099955 -1.6694763 0.69535905 7.2250376 1.3204014 1.289933 3.223822 0.22090517 0.47432095 -2.9859898 -1.4139748 -1.3005128 -0.78942317 0.29623994 -0.9516464 -1.5145268 2.6125731 -2.3844438 2.7665749 1.5119565 -0.08555403 1.900661 -0.69702756 4.8085966 2.705855 -5.20049 -0.053027418 -3.8455567 -2.7773232 -6.982188 4.4897466 3.4721248 5.5005636 -1.0977969 -3.6131866 -0.62763876 2.2206013 0.5655743 -2.735389 -3.5383 -0.81406254 4.347937 -0.21021718 -0.17365545 -2.9191263 1.4224545 2.9765027 -0.3012285 0.72139704 1.1907512 -2.2865155 -5.4002028 -0.6381183 2.1511831 -3.7484362 -4.77685 -3.2145593 -0.069680825 1.6261275 -1.9062923 -3.4240174 2.044023 0.87176096 -0.67718446 -2.2527506 -5.518925 -2.5099938 3.7228684 -2.1736116 0.53388137 3.170984 1.6242596 4.816621 3.6803057 -2.2896576 -0.11141506 -1.8666766 4.574272 -6.8772306 4.976465 5.5783377 -2.009985 1.7554243 2.6451254 -0.6354069 -7.1987896 2.1227462 5.7737575 2.714039 -1.5986228 -3.8947036 5.854621 3.8647997 -1.0379087 0.105661884 -0.41477072 4.0080414 8.480089 -9.355271 -2.0389476 2.0485823 -1.931171 0.6940967 2.7833622 -2.5991538 -7.8443527 1.5879709 1.6574138 0.7813926 2.835912 1.3338742 3.6848726 -4.2125545 -5.7443304 2.4705286 0.1911762 -2.696799 3.7834196 -3.0309672 8.166565 6.298438 -3.5312202 -1.6726842 -0.5914736 3.4619465 3.2185836 1.6898879 1.311801 -0.86545664 5.414451 2.364868 -3.2589808 -1.3310543 5.9820952 -1.9732361 -7.771237 -1.1651033 1.7486432 -0.18037896 -7.2107553 1.4505352 -1.4477875 1.1019812 5.3522696 2.4935534 2.8200164 -1.5984604 -2.657221 2.0257235 7.0283318 -0.97423977 1.111898 -0.09687721 -0.9548444 -3.331249 1.7277627 3.5656593 -1.0038947 -2.1821938 2.4700646 -2.0132446 5.3520856 1.6875116 -0.8307914 4.08069 1.9388353 -1.2165649 5.9834237 -1.1163112 -2.6237855 -1.6754987 2.7846992 -0.78439766 1.7893877 0.31195596 -6.007597 0.8642294 -6.670519 1.2788777 1.795423 1.3796864 -0.077135846 0.095918804 2.639406 6.5846486 -0.017461617 -1.837579 -1.1834514 -1.1848071 -0.9060317 -2.3686433 -3.1613677 -3.583907 0.020169228 -1.3624731 -2.2605255 -1.4112184 0.48105344 -1.1749345 -0.6786699 0.6173459 -3.5265558 2.535057 2.9160216 4.450035 0.6902817 0.47679287 -2.3566136 -1.1097744 3.2403147 -3.0933042 0.0025808457 -3.8766096 0.3869345 -4.893841 -3.250534 -0.7795596 -4.1736646 1.3283436 2.0406628 1.5299231 2.0346184 0.5979279 -0.21938956 -0.9514367 3.0390103 7.025094 3.2614768 -0.3624551 1.3510236 3.153438 -0.024630427 -0.8485181 -6.8374147 -0.2982897 -3.236352 1.4970615 2.0040894 -0.9075614 3.818627 -0.86048067 3.2475917 1.9094236 4.8645954 1.2272547 2.6807013 -1.2092026 0.5198792 -2.5430865 0.36358523 0.22394389 4.665688 3.1424003	2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate is a 6-oxo monocarboxylic acid anion. It derives from a sorbate. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid.
62929	6.9286056 6.977694 -2.803886 -0.8237972 -4.304564 -4.206903 -9.458839 -3.104313 0.1629479 8.239542 6.2865415 -4.469702 0.8461875 11.313935 0.81547225 1.1236206 9.739634 0.47088373 -8.334279 6.9118404 -4.379119 -4.6640325 -10.076014 -1.1549158 -7.58086 1.817644 -1.7433425 13.467925 -0.7407161 -5.2105246 0.6459371 0.106041536 -1.6890007 5.8765416 10.203011 -2.356672 -1.5612507 6.4917793 -3.3979461 -1.0798299 -6.297557 0.81839454 10.521269 -0.3427341 0.08947392 -4.478549 2.3887665 -3.0392435 -5.244797 2.9183924 6.3085012 -4.7546196 2.827372 -0.13816261 0.40094647 5.5381207 -0.032523014 5.2016172 -2.2850523 0.27231354 4.0531387 -6.108143 -5.077532 10.883993 -0.0935677 -1.4943631 1.5094075 2.4012856 2.3773525 -2.3487082 -3.5757933 2.257332 -1.919134 -0.46541303 5.1473775 -4.145548 -1.1002635 10.279562 4.4289393 5.3294687 -1.8839433 -2.076787 -0.22258708 10.303932 0.3587319 -8.688368 5.575341 -3.743277 14.4343195 -5.918333 5.1392636 -2.145805 -4.0047674 0.8308871 -4.942328 6.093715 -2.2435336 -1.1594238 -3.3987403 0.100917265 1.5362064 -7.395929 -9.557031 0.313813 5.4718566 3.862468 -3.8257382 -7.7608957 -7.4418426 9.1256895 -6.826487 1.2634907 5.179341 -1.2532904 8.494802 -3.4311597 -2.0379825 -0.4947466 4.8997927 5.7591524 1.5943847 1.6565658 -4.4496384 -1.9038234 7.870574 -9.288952 8.285857 5.0414305 -1.894478 8.967321 3.3856444 0.17932817 -8.550967 0.35252577 8.317918 3.0082455 7.3073735 4.031145 6.082598 5.343615 -4.012798 1.7726732 2.3650532 2.782149 -2.2682514 -2.0377264 -6.026891 5.024357 -2.9565375 0.8885713 -4.4807076 -1.9400868 -4.4042463 1.5818018 4.1118336 -1.11509 3.8161974 4.3970623 3.1344585 -0.7348802 -4.753928 2.002463 -6.6949196 -2.8506777 -9.23478 -3.3587024 6.7136917 0.40833002 -3.4300542 -2.178508 -2.5776603 2.685729 1.810856 -1.1875609 -2.1008363 -2.23769 0.3050384 4.874866 -2.9181821 3.9272735 -2.4913788 6.7407694 -7.2825065 -1.4185777 5.518333 -0.24767064 -2.0031526 0.8967478 1.5556705 2.7968926 7.5891194 5.439863 3.8166318 -5.276725 1.258931 1.9338237 7.1521792 0.13558288 3.0113811 2.7877088 4.107568 -0.528674 4.2698007 4.3311896 7.1507206 5.782693 2.376672 -1.3026403 0.8489394 5.34158 -0.6192456 0.01874695 -1.7790182 -5.956933 4.2669487 2.586412 0.14940113 -4.4151564 -1.3029248 2.8117669 5.117133 -6.348931 -1.7436737 -0.29496598 0.5590881 -5.4560223 -1.8999362 -2.068343 0.16735263 3.322728 -1.0874012 -2.2005522 6.8616605 -1.2963051 2.7988353 4.3997393 1.8113756 1.9041768 -0.7866624 -6.9020395 -4.578865 -4.346828 -3.756921 2.885076 -7.114927 -3.3079443 1.342807 3.9720392 -1.9687145 -4.295756 3.0831141 0.7493418 0.37469006 4.0032396 -0.032459304 5.222062 4.7067633 -2.5133266 1.5331985 -0.038223594 -5.623071 2.4701445 -5.0260034 -1.8432394 -5.7723675 -6.0814853 1.4258164 -3.4480057 4.331149 -0.603305 -1.6064135 -1.8462493 -4.9119215 8.697657 7.9794235 -2.9937346 -2.1810403 0.6981608 -2.6590092 -7.8255243 -9.58194 -6.7674885 -2.1679325 2.279234 0.47659796 -6.107049 -10.190175 -2.2150447 6.915608 4.0208836 0.20863727 -0.31047162 11.9072275 0.4122653 -0.7721733 -7.981123 2.9574506 -2.891012 1.3510343 6.0870824	Dexonorgestrel is a 17alpha-hydroxy steroid and a terminal acetylenic compound. It derives from a norgestrel. It is an enantiomer of a levonorgestrel.
98	-0.22195204 1.2993934 0.3954079 -0.53579247 -1.4102904 -3.5656548 0.5401908 1.119484 -1.0961258 1.8000852 0.19436038 -1.8672996 0.5966287 -1.521756 -0.61440074 -1.1229934 0.5721928 0.22715375 -2.313592 1.9739358 -1.5260462 -2.3649936 -1.6080579 -3.214908 -0.9818139 1.2096252 1.2492105 1.5732718 -0.9649016 -2.2424545 -1.5681242 -0.9602163 0.6767294 2.2901878 0.96662706 1.7237873 -0.34321156 2.5310876 0.45768267 3.740348 -1.4890695 0.5355377 -0.28089824 0.31662768 -2.2050028 0.8906803 -0.15423597 0.8875962 -1.6361637 0.8286137 1.8095294 0.7792442 0.039535765 1.66072 1.7344767 0.5713113 0.050584465 0.059387 0.31058437 -0.49505362 0.42249072 -1.1854846 1.1228894 1.2483891 -2.5213175 1.4840846 0.89330125 0.369201 0.6734391 0.5854491 1.5367256 2.1909246 -2.8950777 -0.51162124 -0.6956338 -1.463449 -2.0244904 -0.8120927 0.13160932 1.1604807 -1.331834 -2.1090918 -1.0267923 1.5934145 1.547169 -1.5163174 -0.41731638 1.5784285 -0.17498182 0.7923712 -0.27918756 0.789829 -0.09327945 2.304973 -0.8866502 0.3090373 0.8907876 -1.7963016 -1.168883 -0.57743144 1.5604737 0.3367417 -1.5507452 -1.1971204 -0.8657526 -1.1604916 -0.86720216 0.5131583 -0.032080665 2.1067264 1.0849727 -0.63145995 -2.2012565 -0.13635336 0.38454053 -0.5978599 1.6239321 1.6810876 0.47499073 1.5023092 0.2512555 -0.26209536 -1.1419022 -0.6649626 -0.72298014 -1.0685287 2.6158216 2.0804858 -0.12455985 0.96184427 1.7868408 0.22170806 -2.9259243 1.6493403 2.365329 0.25867087 -0.12553588 -0.032973766 4.6377225 0.46095407 -1.0138099 -0.09412274 0.17179824 2.2618282 3.182403 -3.3251214 -1.3637645 1.7679591 -0.67726105 1.2328063 -0.08610989 -0.09274633 -2.0122547 0.091515355 0.7162948 0.5582869 3.6812212 1.0953058 2.3591332 -0.30464917 -3.0540476 0.29968396 -0.5556718 -1.3478358 0.06078054 -2.2595034 3.4504015 1.6999366 -1.850536 0.08584667 -0.04197359 0.902367 1.493159 -0.08152169 -0.10970836 -0.25112373 3.7016401 2.9372835 -1.2814652 -2.313818 1.9740586 -1.6696757 -1.866523 0.7552618 1.6520784 0.23322217 -2.055852 0.16338447 0.65462434 0.14443856 2.9731703 2.1323462 1.1576979 -0.83948964 -1.696905 1.1027597 2.4548936 1.168953 0.76213056 -0.35979787 -2.9194508 -0.5941006 1.1765287 2.4273927 -1.0095528 -1.2843246 1.6210136 0.50404406 1.2469754 1.8149302 0.93307626 0.5881648 0.4667785 -0.33786345 3.1274362 0.17120689 -2.4684463 -1.1115094 2.4190671 -0.23856488 0.078683324 2.2773945 -1.9463891 1.7361879 -3.5675159 -0.024683446 -1.5324842 2.0756636 -1.2329803 1.1170036 0.27132255 1.0116203 -2.492979 -0.8297444 0.75500923 0.38111085 1.3103809 -0.6999555 -1.8774014 -0.53414565 1.0448757 0.24193336 -0.86028063 -0.18017225 0.3708333 -2.5607066 -0.5799007 -0.28056774 -1.9393462 -0.048651505 2.6421201 1.2864666 -0.54872686 1.7305236 -0.68321735 0.2724128 1.2055792 -2.1379812 0.6477361 -0.51592815 -0.5539165 -3.0387611 -0.16068283 -1.4663229 -0.32556772 0.32243094 2.195423 0.5491673 1.2537878 -1.7078724 -1.3083501 1.2895796 2.0712473 1.5430104 1.3258874 -0.14901507 -1.1866827 -0.9793676 -1.8332634 -0.37222248 -1.017563 0.48489535 0.016241241 -1.4899895 0.7864616 -1.257413 0.5976311 0.49776447 0.6314589 -0.24117014 3.7677772 -1.7804372 1.1923834 -1.1256806 -0.8927522 -2.1170182 -0.08663523 -0.21688849 3.2826831 1.7919372	3-mercaptopyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid substituted by a sulfanyl group at position 3. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and an antidote to cyanide poisoning. It is a 2-oxo monocarboxylic acid and a thiol. It derives from a pyruvic acid. It is a conjugate acid of a 3-mercaptopyruvate.
7504	-0.89521885 2.6866906 -0.7268643 -1.1193352 1.9026802 -2.7863557 -3.706406 1.5987546 -3.051343 1.1999812 1.2909217 -1.6914799 0.07827649 1.8635458 0.7506542 -0.9288799 0.4780544 0.33727944 -3.3468096 1.2740097 -1.8102772 -0.044997007 -0.5398766 -2.5520763 0.53392804 -0.21828356 -1.0727193 2.1301537 -0.58091587 -1.7005635 -0.8838665 -0.7629607 0.9923229 0.30198848 -0.41421255 1.5894613 1.0175593 0.929529 -0.12554677 0.16311476 -1.4718485 0.6294769 1.4233062 -1.2078762 -2.6171153 -1.3254402 2.41006 -0.67455155 -0.57664806 1.3351029 1.851126 0.34392452 0.82392275 0.73824334 -1.9957063 -1.1412812 -0.27532965 -2.727442 -2.383186 -0.46898666 -0.94966406 0.3699066 0.99536675 1.0503317 -0.22426312 1.4755684 -1.258143 -0.077937424 -1.0373477 1.4345664 -0.4967154 1.9374248 -1.4313989 0.7161102 -0.645671 -0.29177344 -0.55025554 2.4444592 1.2516755 2.7675748 0.6761127 -0.82789296 0.77109015 0.34516236 -1.2483023 -0.68492544 1.7506877 -1.2173963 3.1419363 -0.3752607 -0.5548962 -2.4456208 -0.5802849 0.31226063 -0.048283268 0.12647781 -1.0363368 -0.1642771 -2.7039285 0.23402673 -0.9373531 -0.2989316 -1.2898598 -1.2147189 1.5088189 0.48632765 1.3422279 -1.7460531 1.1717314 0.3396211 -0.8807763 -2.370968 -2.5755496 -1.1064992 2.6392503 -2.1518788 2.431271 0.415919 -0.058973193 1.9422003 0.16156654 0.0036618374 -2.9664748 -0.086858094 2.9130793 -2.8293948 1.050572 2.4097395 1.0301929 -0.111652724 3.029402 -0.07983039 -1.9946673 1.2730403 1.9179964 1.1986066 -1.7719784 -2.3362274 0.34540796 1.2871343 -0.7069824 0.29383272 0.30233008 1.7453685 4.525715 -2.7244267 -0.7068125 1.4378852 -3.4036505 1.4378638 4.976862 -2.291069 -3.9542663 0.6531848 -1.5191798 0.75183994 1.9003232 -0.051003516 0.7461808 -3.1724777 -0.59834254 -0.71056724 -1.9217402 -1.4487628 2.2338386 -0.782537 4.6808796 1.2379521 -0.4626762 -1.4826502 -0.3500633 -0.9444903 2.934195 -0.5322057 2.1578612 -2.3174963 2.383658 -0.54375803 -4.108868 -1.5517805 3.8314822 -0.22664903 -2.0881033 -1.0789133 2.6730444 1.2613113 -2.1415312 0.7372447 -0.8930906 0.027900465 3.4805982 -0.9778348 -0.5968095 -1.7086451 -2.6106367 -0.3201024 0.8348967 0.9005901 -0.17396562 -0.5915329 -0.43484864 -4.6898875 0.83558893 0.9286541 0.65796715 -0.038862005 0.31704152 -0.5933476 2.241974 1.3815627 -0.66606843 3.14877 0.7607903 0.1274904 1.6525021 0.516592 -1.8559158 0.92979264 -0.37315488 -1.5202196 1.0747553 -3.616051 -2.0814664 -0.9046756 -3.7707782 0.15222028 2.1389904 -1.2660203 -0.380547 -1.2588651 0.22543414 3.5047798 0.4634762 -0.18612474 -1.033378 0.6683599 -0.53426665 -0.06725317 0.8868245 -0.06957978 -0.10640307 -1.3821694 -0.8386468 0.5522197 -0.06754124 -1.6679292 1.0110352 -0.35638502 -1.7361817 1.5085589 0.7306101 2.6833687 1.1177171 -0.81842583 -1.5469754 -0.098603375 1.5561022 -2.7921827 0.34033158 -2.5356658 -0.41518408 -0.952713 -2.3870225 0.8604376 -1.4398354 -1.2739913 -0.4432268 0.7798352 0.38961986 2.3199334 0.20902997 -0.06969647 0.90940607 2.5938218 4.3064218 -1.4830847 1.1905193 1.8394701 -0.064038604 0.18252707 -2.322875 -4.3113923 -2.1708105 2.303397 1.9151466 -1.2286866 2.814449 0.088324256 1.7457161 -0.8078268 1.4471233 0.49705797 2.334616 -0.6769736 1.1174829 -1.8734038 0.70163417 0.41533673 -0.37279096 2.0619771	Benzylamine is a primary amine compound having benzyl as the N-substituent. It has been isolated from Moringa oleifera (horseradish tree). It has a role as an EC 3.5.5.1 (nitrilase) inhibitor, a plant metabolite and an allergen. It is a primary amine and an aralkylamine. It is a conjugate base of a benzylaminium.
3760	-4.473821 7.7057214 -3.5805323 -5.193427 4.1742496 -7.6783266 -15.449118 2.252763 -3.1862462 -2.383196 8.897147 -7.4902177 -0.09988788 7.9277725 2.2941754 1.9872377 0.7041596 2.0672963 -15.450482 5.7906775 -9.175653 -2.3140504 -0.26581925 -8.587503 -0.559441 1.0790007 -4.0521827 10.468046 -0.8622422 -5.7997684 -2.2060492 -4.7643585 8.308287 4.9170856 -1.2335937 7.5632806 6.6853514 1.0047686 -0.035243258 -2.4554155 -5.8089476 -3.0722902 4.3035483 -7.1423616 -4.670175 -4.832559 9.667928 -9.0217285 -1.6504196 3.1487317 7.3028946 1.202577 10.03571 3.1119366 1.0622138 2.5722523 -5.4995055 -5.604634 -7.6972127 -0.7020153 -2.242393 -0.85146 2.4599817 7.0891943 -1.6037009 2.1565087 0.7894318 2.4385586 -0.8130428 4.54995 1.1492528 7.9686003 0.24306464 -0.7832374 -4.6723366 1.4872068 -1.487088 7.4378066 9.781746 9.489484 3.317903 -2.7847233 3.4353569 -2.5793378 -3.553793 -2.2733176 2.9855375 2.83876 12.885849 -1.3723516 -2.4298062 -9.167287 2.669719 2.670016 -0.11361985 5.0212274 -5.740566 3.7231538 -8.246302 0.7938629 0.9453835 -1.7731831 -8.734902 -5.553198 2.4420142 0.622435 1.0526998 -2.054641 -0.02268406 4.880318 -2.2179277 -11.190094 -5.7748027 -5.0408535 6.0807853 -4.778697 4.488489 4.327317 -0.16875157 5.233933 4.0145326 -7.076353 -7.9400425 -0.59991467 6.333034 -6.1641665 7.54328 5.575607 2.9390604 1.5709522 5.447334 -1.3856919 -10.805035 7.605975 10.59757 5.5177 -1.9974362 -2.7602038 5.469742 3.656711 1.2450008 1.5486938 1.2320007 -0.1514317 8.676341 -15.036115 -3.0208106 6.311904 -10.138864 1.0884873 10.214351 -3.675826 -10.899727 0.4838006 1.678835 0.6617255 8.743042 0.81919795 -1.5046675 -8.061881 0.65378225 -2.0131633 -9.0793915 -6.0388513 1.7234541 -7.3300066 17.820086 4.50105 -3.936684 -1.0720879 -3.0365741 -3.3063664 10.243301 -4.0200353 4.5494666 -8.116378 4.3127055 -6.531569 -6.515795 -0.53750443 7.1917596 1.0342592 -5.3947363 -4.359713 9.843484 1.7399738 -7.937463 4.6278176 -3.6708496 -1.3635248 14.186415 0.4160473 -1.7669673 -3.9270504 -5.16844 -3.723879 1.4240818 -6.194213 -2.8596303 -3.7872634 5.087163 -11.4813595 4.1246033 1.4531751 1.8033074 3.3358736 -1.337121 -3.1684449 7.789181 0.6667644 -4.684399 8.764653 6.097996 3.92954 3.8932908 1.274502 -4.0056715 1.8283439 -3.3978143 -0.96461505 7.4927144 -15.803305 -8.06112 -3.4272473 -7.0146523 1.360125 5.585387 -10.688169 3.8698046 -5.38943 5.062308 10.69997 4.7071896 -0.37435347 -1.8470693 0.70057476 2.2976253 2.6989253 -2.1246052 5.4915824 0.33758065 -8.339913 -3.6966286 3.8873723 -1.4943472 -2.1828635 7.6291327 1.234537 -8.162207 -0.54692876 3.6562924 6.2668 6.802067 -4.837478 -6.9352074 -2.8516526 4.748327 -3.1708686 -0.14988357 -6.010038 0.38536012 1.584656 -3.859121 6.412447 -6.874515 -3.0319123 -3.8043215 0.4467019 0.9044717 5.5567746 2.5630748 -5.2627516 2.214751 8.843876 17.19828 -6.740922 3.6151617 5.3056355 -6.030554 0.72737145 -8.427773 -9.323728 -6.038488 7.4280825 3.0928085 1.4809977 4.430941 -4.508823 2.1330612 -3.3532069 2.3687797 7.4816823 4.2496004 -9.0090065 7.102725 -0.14433694 1.6013831 5.196571 -0.86144876 1.6945235	1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole is a member of the class of imidazoles that carries a 2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a dichlorobenzene, an ether and a member of imidazoles.
27885548	0.036538634 7.27523 -7.0184484 -5.289319 -4.9102187 -10.500709 -6.603228 3.4038472 1.9594246 6.433867 7.948066 -11.5602865 -1.7997649 10.176497 2.2613678 -3.8059928 8.609525 -1.8684098 -18.556755 2.6773033 -0.16592158 -12.391556 -6.213171 -0.539075 -0.9929421 -1.1695226 -0.5547094 10.1713 -2.3238957 -10.682872 -0.58195555 -4.1273985 -0.25068545 7.1686616 6.8624487 2.6872666 -4.5618615 8.175579 -3.5235138 -0.5505756 -7.040252 1.6230646 3.7254837 -10.446605 -2.6373348 -1.0445405 3.4241004 -2.1533885 -2.658638 6.328967 7.6054606 -6.5892973 4.946018 3.2911577 -0.15394449 4.868718 -8.865674 -2.6059976 -6.1815953 -1.689208 2.2069132 -1.5330046 -5.3762827 7.502891 -4.9265757 0.72869426 6.470663 8.660335 -4.7232003 5.0810895 1.4836326 -0.61224836 -7.890529 0.05495602 -0.032252185 -5.333991 -5.9013977 8.766878 9.235123 13.977897 -1.2685683 -5.9256573 -2.9462519 6.615688 -0.91822296 -4.323664 3.7519662 -2.4608085 8.780425 -5.5742245 -1.1633728 -0.085188285 -2.8498735 -2.417001 -4.4561157 5.6488285 1.5679379 1.6322793 -4.513383 -0.43146503 4.2294126 -11.308093 -13.369996 -0.3464653 8.374404 1.7191167 0.94617236 -6.012501 -4.454054 1.4094421 -5.572375 -0.13182484 -0.9085053 -3.907665 14.53421 -2.2431004 5.0792465 -2.9746404 2.41173 9.768138 3.1904452 -1.0462865 -8.034406 1.1011039 5.061452 -9.793465 7.4804873 4.0344076 -2.6330192 4.5323963 7.1180224 -1.1347454 -10.97575 1.9881824 14.951967 6.2618265 5.3191323 -0.06479287 8.99195 10.797202 -3.7130933 -3.5464158 -5.067778 1.0929567 7.1598234 -3.2918098 -5.827527 5.907735 -8.541367 -1.7271757 7.2139897 -2.124463 -19.400099 1.4524804 -1.4762449 -0.90731305 11.126293 3.0681238 -1.0410652 -6.716024 -4.190758 2.6780643 -4.0183525 -2.937425 4.175761 -6.5511403 15.869966 6.1613865 -8.770019 -6.8391075 -0.5158688 5.6577573 6.9247723 -2.0551014 -2.4081297 -3.2698715 5.1302953 3.818523 -2.2890594 3.2537303 -1.6195818 -1.8975004 -11.526956 -7.027581 -0.21215099 -5.8544154 -9.473647 7.266669 2.3855982 0.45783913 6.074281 4.5454555 -0.17542477 2.4309418 -4.8480935 0.09958463 9.773303 -3.0336165 -0.27655566 3.0546174 -0.45005283 -10.968657 1.8159683 8.500161 3.7451873 0.7542998 4.7445793 -1.1071235 7.422375 5.006448 -0.1847129 7.4031 -0.015730985 -5.754137 5.0703 0.64136785 1.5021193 6.297504 -0.059606574 2.0221174 2.2057214 -10.641393 -3.1066234 2.4373245 -6.2467737 -5.1834526 2.9590297 -7.252076 2.519778 -2.9410155 5.827022 4.830332 3.1373196 -0.5766687 -2.804247 0.72486085 -0.36172152 -4.0987306 0.83657694 -6.87521 -1.042592 -4.541257 -8.20993 2.1283014 -2.8885927 -7.196592 1.6247705 5.291776 0.5596191 -4.1432652 6.6924195 3.5788825 -2.5101626 6.1672597 -1.0969641 4.0472364 4.2777624 -5.260821 5.4119244 -3.5630424 0.23756696 -7.492946 -6.278619 -0.4407363 -4.488598 1.0588579 2.273913 3.303007 3.2365096 0.006587051 4.5308347 -5.616601 0.93403727 14.972006 8.488084 -1.6556737 3.939329 8.238537 -2.150417 -5.809687 -12.580541 -9.925889 -4.1084685 4.9560213 3.509018 -9.255769 -2.299057 1.4573216 10.83039 2.8524969 1.8731335 -1.6860405 13.259991 -0.8428668 -0.23088056 -11.032223 6.492289 2.248055 7.4270134 9.698241	Tetracycline(1-) is an organic anion that is the conjugate base of tetracycline obtained by deprotonation of the two enolic hydroxy groups and protonation of the tertiary amino group. It is a conjugate base of a tetracycline and a tetracycline zwitterion.
71627308	5.2102056 8.902406 3.2276459 -6.5277977 0.5793538 -7.114545 -3.829487 6.7588243 -3.598822 5.4444017 8.734019 -6.4319057 1.1305417 -1.74564 -0.9943098 -5.0511923 0.58240664 5.5808005 -11.042694 0.9553379 -6.42838 -4.7172303 -1.8347623 -10.71712 -5.81017 5.593679 0.60273856 8.931904 -6.5822387 -6.7859554 -0.31800112 -5.191441 -2.5322592 5.9114933 9.556557 6.373006 -2.3008454 12.63183 -2.4800751 5.2757034 -3.2986214 -6.2174025 -1.9666157 -4.562063 -9.534692 2.406046 -0.010524876 2.755384 -2.2892687 4.4020004 10.065681 3.1325648 7.2802243 5.6506968 6.1043243 -6.9205256 1.1200991 -1.2462264 -2.2979863 -4.5302553 0.29758075 -10.672181 1.7801613 12.225608 5.399008 1.219228 2.0057673 -2.5844133 5.988299 -2.5778303 0.9047678 0.5050459 -6.855539 4.62295 -2.7386456 1.5108396 -4.895924 6.650962 3.033562 2.597213 -5.775907 -2.6805356 0.43786472 5.3551383 1.1334429 -0.9639212 5.4269314 5.2046437 12.871127 -5.9806595 1.3548658 4.5377455 6.0516286 -2.3188815 -1.8092042 0.5925685 4.8646536 -0.87599593 6.1907964 5.4149647 6.6429243 4.263825 -5.8999467 -2.1464615 -9.417063 2.6253223 0.6516846 -0.54030013 4.510018 8.974957 -5.7335496 1.5478915 -9.001975 -1.4685388 3.2273264 1.7359843 -4.1469307 2.4610033 6.9504595 7.632628 13.170213 1.9612734 -7.8519006 -0.39856166 5.4841576 -15.807655 9.124195 12.800038 0.11604514 8.866221 10.784833 -5.406414 -5.4861283 5.0865073 9.31274 -2.029252 5.2473903 2.1974964 14.103842 2.003837 -5.153006 0.023592472 -0.98982286 5.4164557 12.077231 -16.19409 -2.6336203 12.279167 -8.889783 1.5055277 3.4382648 0.8964263 -9.868407 0.9271507 -3.1686473 4.1872296 6.5320835 11.948835 15.31326 -2.0904458 -11.377914 3.8884218 -6.20851 -7.232234 8.16444 -1.3258313 7.381103 8.124293 -8.038111 6.990149 5.749764 9.995014 0.21612988 -0.01133056 -2.9180486 -0.98284245 14.653835 5.802602 -6.518395 -10.808309 0.18633446 2.250262 -5.8211756 0.4088647 6.029381 3.4552655 -1.0820686 0.7043098 5.301361 7.424673 1.6493015 14.3340845 -1.0951425 -0.53467447 -1.1228393 1.3864032 3.9261305 5.4565806 1.8023056 1.4697459 -7.977625 -1.2332213 4.726966 5.191128 3.033716 -4.581759 0.58925027 0.3451862 2.7375095 3.12488 -3.8671806 -0.7308395 3.9496865 -8.181389 -0.7520133 -1.5660744 -3.9230292 -1.7757722 11.495676 -2.7114909 -4.173297 5.59589 -5.4890842 5.8887944 -17.375463 0.25310794 -4.858653 0.8655181 -5.8235545 5.108888 1.4569049 4.2540674 -3.6452243 -5.3078904 2.1580997 -0.5421237 12.686082 -2.4334981 -5.127591 -2.279266 0.2587092 -1.4965665 3.2647676 -4.4166646 6.011026 3.3305447 0.22833164 -0.59776366 -1.8915776 8.244343 6.6307216 -0.42435056 -0.25163755 0.8840507 1.7619212 -2.959845 6.505428 -8.376881 -5.8264604 -3.4383535 3.4179888 -5.0987096 -0.124373734 -4.8507357 6.3622003 -0.5171318 0.7090642 -5.2168527 7.600976 -4.5857286 -3.53859 -1.431816 2.7228441 0.17922306 4.156905 12.937828 -2.4611216 -6.9509215 6.906392 -2.0473912 -2.8781972 -1.0778252 -5.055229 -1.6303546 9.546412 2.5730548 2.2301986 -3.6269195 6.235923 5.1979876 9.036553 2.5374856 7.166598 -2.4587884 4.7270412 -5.809322 1.8826541 1.5860457 4.2026286 5.876835	1-palmitoleoyl-sn-glycerol 3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmitoleoyl-sn-glycerol 3-phosphate It is a conjugate base of a 1-palmitoleoyl-sn-glycerol 3-phosphate.
73400	-7.1511283 4.9923635 -2.200078 -2.320467 0.17974822 -13.314497 -13.246499 -0.9261955 -3.0755289 3.052893 14.803304 -18.51171 1.1775154 27.616007 10.972994 1.028075 9.343384 3.145722 -16.606272 13.048125 -7.9405427 -0.6396942 -1.7786573 -14.940778 -0.97572345 1.482557 -4.383276 23.454395 -5.7867775 -3.0581656 5.664809 -4.646222 8.739265 8.18506 0.7556702 4.8202524 2.9910638 3.2561412 -1.5273813 -2.9484098 -4.2938504 4.914504 0.90770704 -12.97218 4.7901473 -15.416852 14.4410515 -11.50992 6.6269884 7.825342 10.129946 -6.3679276 6.3566146 5.494368 -2.974646 2.38284 -8.414559 -4.327679 -8.79793 -3.4913325 -8.236478 -2.1544304 -10.056221 10.354442 3.0797524 -7.149478 -0.40983424 0.066701464 1.4319668 6.423413 1.0070566 1.7387885 -1.5091679 2.106877 -1.7373724 -5.3727465 -13.356224 21.325365 15.83912 14.584155 1.8406925 -8.449364 -1.3479216 3.0251834 3.185926 -5.263942 -1.4040837 -9.814063 24.637634 -9.508067 -4.110746 -10.542414 0.21838182 -1.4506032 3.5652616 6.880212 0.73154265 2.3939328 -5.5525217 -0.003963873 -0.32316366 -14.994657 -14.538853 -3.8937778 7.78449 7.0214405 1.8969661 -16.367752 1.9422523 9.599723 -5.530899 -6.3421 -9.592084 -4.7035713 18.231052 -8.302029 5.2360497 2.016217 6.180045 8.436989 6.051625 0.72156423 -7.7228484 2.3017564 18.462502 -20.284445 15.295652 12.22348 -6.2150154 7.0694184 6.8459363 1.2549282 -19.232742 5.166387 17.571018 11.060093 -0.2032537 -2.0309 6.506614 12.656106 -10.910101 -1.2845453 -1.5818815 5.8865347 15.742373 -12.1772585 -5.6515865 2.5847843 -11.143322 7.716353 12.686452 -7.389429 -25.238852 3.866351 -5.3589478 5.1731853 11.173733 1.6503233 6.426706 -13.255372 -10.063047 -0.26785684 -11.985939 -5.218538 11.440962 -8.594899 17.63374 11.34527 -5.8075323 -8.012881 1.6512253 3.3742046 11.795372 -3.1913722 4.626433 -7.0078077 3.916496 8.548858 -13.951567 3.3048704 10.931572 0.104307525 -10.400392 -7.3519025 12.494501 -8.119409 -9.883165 8.061339 -2.269844 5.695477 8.872181 -7.134532 4.714797 -2.9534478 -8.846836 0.643038 3.129726 -4.6901665 2.1990144 1.7009495 9.799825 -11.1065 6.9110956 3.2151675 3.5253782 3.062306 -2.7004948 -2.9940996 4.6066732 7.0576553 -4.346145 7.8813443 2.3420477 -0.28911066 9.213774 4.2011266 -1.2786005 6.1849365 -3.2953005 -3.4315631 14.107189 -20.124468 -12.526999 -3.9318562 -13.261095 -5.3735228 12.056082 -5.9286017 -1.2290243 -7.4765677 6.131001 15.8777 2.6141841 -6.6351485 -2.6304007 2.8845801 -2.305974 2.5934536 -1.4550796 -0.4088045 -0.5462445 -11.955406 -6.6966233 0.70669925 -1.4789958 -4.3277974 6.806685 0.7390065 -6.7315297 1.886308 2.3981383 13.74645 12.655953 -0.7062184 -10.404675 0.07628381 4.61286 -12.178136 2.7124176 -10.769316 -5.7388477 -8.196018 -11.715869 4.8641157 -16.501074 -2.436709 -6.177369 3.1661034 2.2344172 10.523708 4.0766296 -11.604215 -0.68794286 19.683723 21.29808 -11.55313 5.9979653 9.8444605 -1.9591708 -5.0342007 -23.150953 -13.298949 -19.303057 12.664612 12.513783 -9.619284 7.9251986 -1.2756603 12.606514 -1.3691602 0.602125 0.48994854 20.019823 -6.081231 3.94295 -9.672511 -0.08897758 -3.6712868 2.2173624 12.82355	Dauricine is a bisbenzylisoquinoline alkaloid resulting from the formal oxidative dimerisation of 4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenol by attachment of the phenolic oxygen of one molecule to the benzene ring of the second (ortho to the phenolic hydroxy group of the latter). It has a role as a plant metabolite. It is a tertiary amino compound, a member of phenols, an aromatic ether, a member of isoquinolines and a bisbenzylisoquinoline alkaloid.
11954141	3.9546397 4.677242 -4.0689964 -0.9012588 -5.0015416 -6.5377235 -6.2418456 -2.057888 2.3898818 8.461716 6.9806414 -5.3581557 -0.99019283 11.178062 2.474609 1.4362683 10.609094 -2.0060904 -9.094656 5.724299 -5.6032743 -8.917724 -8.475187 -0.18236953 -7.5699215 1.0869187 -0.7328594 14.148678 0.11362395 -6.005252 0.19627075 1.6955606 -0.6644882 5.1440597 9.525712 0.12902799 -1.4087335 3.9364522 -3.6423295 0.046700604 -4.804438 3.6111963 10.021335 -2.8064857 0.010703996 -4.2696805 2.5889573 -3.1989644 -2.2717273 5.0528455 5.9144044 -5.507444 4.904632 -1.0846932 3.34156 6.712814 -0.75261676 4.4927115 -2.0494363 0.8876303 5.2611246 -4.256673 -4.4872704 8.738447 -4.2354927 -0.9814724 3.12085 5.4958854 2.6214182 -2.8970659 -3.530327 2.6129117 -6.256892 -0.77203935 4.914904 -6.151155 -3.545428 8.378436 4.789323 4.505916 -3.6300137 -2.5287685 -0.8996237 7.8955474 2.3210664 -7.2457337 4.388049 -4.270224 12.734408 -5.5861597 3.3886647 -1.3320122 -3.2289863 3.3086722 -4.47714 5.4831934 -0.34885207 0.28631058 -3.1818793 -3.0714042 1.1988454 -10.803778 -8.462841 -0.36504674 5.668141 3.7831345 -6.778324 -9.398072 -6.197272 8.454663 -8.873107 2.3198361 3.7937362 -0.74283236 6.7226377 -5.478096 -0.5020016 -0.6615286 5.0942416 6.0596976 1.9970837 3.0756235 -3.4044056 -3.659866 7.9417706 -10.3610735 10.881328 4.1746726 -4.029713 9.407106 3.7963107 2.6481087 -9.824696 2.4135098 8.453558 3.8846266 5.6408596 4.1923213 8.216445 8.463104 -5.1569657 0.62408453 -0.17585391 5.415399 0.0005387962 -4.6935835 -5.7668786 4.528839 -3.9519126 -0.5812197 -4.068685 -2.8411021 -6.8171043 1.5327768 4.1658645 -3.0397801 6.162395 3.1896248 4.875571 -3.9536915 -6.147884 2.963596 -7.013958 -3.6743808 -10.356953 -2.626419 7.6141915 2.53579 -6.617406 -2.4603093 0.07860385 3.6905751 1.5137043 2.7847815 -2.2138765 -4.295181 -0.25504774 8.123892 -1.254753 4.17272 -2.7095416 6.180652 -8.49173 -1.2961751 4.411944 -1.072132 -4.7150836 1.9401855 1.7711369 1.8334017 8.00125 5.5298533 6.4681854 -5.918739 1.9892868 0.8005865 7.582945 -0.51743007 1.2645309 2.9912705 2.7943277 -0.58031046 5.2927084 7.10377 4.5483804 6.0308385 3.0749655 -0.8123205 1.5667095 5.1050887 -0.46680093 -0.7387241 -3.2069497 -5.347214 3.609971 2.7067964 0.95501757 -4.1232514 -2.1637914 1.886191 4.9798546 -5.5641727 -4.193043 0.25323904 0.1978892 -6.2726626 -1.3251617 0.5754524 0.124971926 3.3812141 0.42815334 -0.09757288 4.4694405 -2.752039 1.7847952 4.5529957 2.6653612 -0.12604584 -1.2839197 -8.183774 -4.990396 -1.4808264 -4.8658566 2.7423995 -6.456281 -3.2155855 1.4569339 5.293755 -1.6750201 -5.7593627 2.9937568 0.870258 -2.4117215 2.3066018 -0.40069008 6.694375 5.3284273 -2.7683346 2.886515 1.4787936 -7.2522764 1.5048469 -5.5696316 0.26454854 -7.2566314 -4.4004297 0.7484337 -2.2327485 4.3187723 -1.558863 -1.6592441 -1.2185587 -2.7756472 7.8253384 6.4127088 -2.546745 -2.0505304 -1.0991127 -2.7277913 -6.698985 -10.549008 -3.4197972 0.88100183 2.0214107 -0.57799137 -7.2570314 -10.319245 -0.80650127 8.130233 3.6963878 1.0417337 -1.9123124 10.316006 1.3031818 -3.458903 -9.311693 2.9410446 -2.8201618 0.3382026 4.3675804	16beta-methylpregn-4-ene-3,20-dione is a 3-oxo Delta(4)-steroid that is progesterone substituted by a beta-methyl group at position 16. It is a 20-oxo steroid and a 3-oxo-Delta(4) steroid. It derives from a progesterone. It derives from a hydride of a pregnane.
8635	-0.32042903 3.5772257 -1.5676607 -1.8177211 0.4084526 -4.5603147 -4.337634 0.8378277 -1.2709135 1.1781182 2.5417733 -2.9763978 0.5793748 2.7437809 1.502845 -1.0782993 2.0728738 0.121128306 -5.674493 2.4899087 -1.2121977 -1.0015063 0.4429826 -2.9574802 -0.021269709 -1.7489574 -1.2193277 2.9129732 -0.6900013 -3.263671 -0.34276322 -1.0887337 1.1882519 2.6241431 0.4076964 2.8019614 0.19559968 1.9921248 1.1679769 0.79513264 -1.801931 2.336991 0.7534489 -2.2133386 -1.6615018 -1.6426575 2.2740068 -1.2998093 -0.4830227 1.6936451 3.5729592 -0.33230236 1.130708 1.8060702 -1.1415577 -0.730737 -0.8133215 -3.4059916 -2.6647434 -0.96251833 -0.17107962 -0.34295157 -0.26203287 1.468446 -1.4844692 1.0237553 0.07490467 1.4959667 -0.55728275 2.4015174 -0.061592206 1.9640397 -2.0553343 0.4621263 -0.8585242 -0.58581924 -3.4278886 3.2160828 3.1160471 5.0309777 0.3141722 -2.8314533 0.000641346 1.4476265 -0.62487787 -1.395731 -0.6935444 -1.1014746 3.5420728 -0.68371224 -1.1462979 -2.2160735 0.1911796 1.8813978 0.38903165 0.7378362 0.75781244 -0.7008065 -2.6955473 -1.1180297 -1.3240216 -1.9024514 -2.3696246 -1.558807 1.7151325 0.497379 0.9852858 -4.2590566 1.110572 0.59879094 -1.2012932 -2.503219 -3.0107045 -0.45202184 3.944041 -0.6651451 2.394537 1.0731878 0.48486054 1.6573911 1.1194134 -1.509145 -2.9241812 -0.81819797 3.5499291 -3.2465994 3.1862073 1.796893 0.5792271 0.76185393 3.1146016 0.38881615 -3.7803335 2.8925014 2.3842053 1.6418622 -1.6700772 -1.6642704 1.0827367 3.2485254 -0.4051384 -0.78799057 -1.4624174 0.46972078 5.288046 -3.0695698 -1.2200418 1.8672528 -3.0612078 1.1580145 4.542333 -1.9159491 -5.366071 1.3429887 -1.0264015 0.8111903 2.0768569 0.013226733 1.5379251 -4.0375195 -1.5801002 -1.3009764 -1.8679496 -1.09853 2.8389413 -2.1479342 6.377986 3.1397648 -3.0491743 -1.4303691 0.529624 0.04357478 3.3685236 0.5050206 2.504683 -1.365219 2.9583223 0.9797077 -2.1109307 -1.1390526 3.9034371 -0.96598244 -2.3252587 -1.3683707 2.3917718 0.21533963 -4.4306417 1.4083937 0.044630487 0.67597544 3.395764 -0.9955192 0.2385926 -1.7291781 -3.1832924 -1.1515217 2.1822672 -0.13346726 -0.20987819 -0.7528913 -1.1785297 -3.7869616 0.6475118 2.0568168 0.5023338 0.76957816 1.818903 -0.37533247 3.8847158 2.4133005 -1.3079348 3.463009 0.6126719 0.91878355 2.2450974 1.0461797 -1.9032063 1.8118024 0.5870838 -1.688148 1.5159531 -3.9535317 -3.1872332 -0.09502706 -4.330129 0.024473637 2.6619039 -0.8827782 0.47352955 -1.9313275 2.1982126 5.612651 -0.6754401 -0.8731943 -0.8573439 1.3597581 -0.25381306 -0.47300097 0.6934846 -0.27448562 0.1324929 -1.2809004 -1.2173843 1.273057 -1.5515826 -2.6417277 1.9455256 -0.016533054 -1.7456771 1.403853 1.3592194 2.0083992 1.4146717 -1.5114955 -1.3016696 1.2598047 1.0441228 -2.653507 0.9221387 -3.1946526 -0.54938275 -1.4381795 -2.6414917 1.370564 -1.6334145 -1.2591642 -1.1425724 1.2740688 0.43491486 2.1350205 1.175605 -0.7092459 2.0670538 4.024591 4.2109613 -2.707493 1.9045252 1.3127422 -0.18946424 -0.21531805 -3.7811346 -3.560907 -2.313654 3.2398875 1.7081571 -1.4651935 3.6690807 -0.95263094 1.0787337 -2.2358012 2.3657596 0.43431532 3.276108 -1.8078728 0.79649174 -2.6493998 0.9120529 0.1496768 -0.5064677 3.1909385	Methyl anthranilate is a benzoate ester that is the methyl ester of anthranilic acid. It has a role as a metabolite and a flavouring agent. It derives from an anthranilic acid.
108143	0.30623007 4.303689 -3.1801963 -4.003381 -1.8706039 -6.143029 -4.972968 4.186479 -2.71632 3.770097 9.038025 -7.895259 0.65014565 6.84194 5.2863994 -1.8010874 7.654199 0.866101 -7.433447 3.6209834 -3.8550706 -7.2122574 -1.4743141 -5.8796654 0.24051727 0.516245 -0.23880616 10.923042 -3.7339716 -10.038484 -0.20500788 -1.6983439 1.4527788 5.7055573 2.039765 6.185967 2.1123369 3.311924 -1.1461512 1.469091 -4.3095064 5.6051464 7.463455 -7.2313285 -1.7999095 -1.2686951 6.3297296 -3.1660957 -1.572798 3.558171 7.484919 -2.5847347 3.8047726 3.9739678 -1.2367197 2.0068047 -2.890067 -0.6722362 -3.3776317 0.13778374 3.7889287 -1.908038 -1.9206891 6.050868 -4.7401953 0.8442993 1.637406 2.2736793 -2.1990223 0.74190605 0.014164507 0.22910526 -5.8205876 0.040867835 -1.2877252 -2.2730336 -3.0499725 5.060369 7.232874 7.8959236 1.1222892 -4.5760145 -0.6827256 4.237423 -0.08199924 -3.1061182 -1.2981992 -3.8111362 7.417136 -1.3566223 0.19484457 -5.024393 -2.631612 3.5850117 3.45622 4.167095 1.1645638 -0.38308474 -9.7086735 -1.2579669 -2.287975 -8.287384 -5.341847 -0.9033121 3.0089269 2.328144 -3.245188 -8.128264 -0.8348551 5.553228 -4.849317 -0.07352666 -3.7023237 -4.156388 6.0342026 -4.7087917 5.057874 1.3054634 0.83636045 9.501236 1.4289889 -0.7265154 -1.7816783 -1.1437749 10.101282 -6.778345 7.862751 5.071091 -0.6989497 4.2359548 4.0860248 1.9443665 -10.72244 2.5819879 6.119947 4.648982 -3.6780677 -2.9884634 6.4562182 8.148326 -3.9054434 -1.7505395 0.2354795 2.432925 6.463425 -9.725903 -6.762207 3.29979 -5.8086185 0.66979414 4.0508413 -5.740507 -10.233502 2.084938 2.4870052 -2.680747 2.763873 0.9627136 3.3836052 -7.3506055 -1.3960347 -0.31471735 -4.6536627 -2.9679635 0.23282585 -2.130879 10.713958 4.5353155 -7.380219 -5.3015785 1.4138938 0.9813528 4.1187277 0.73459566 0.8672836 -3.0925732 2.04276 3.826475 -5.504038 1.0244554 4.774073 -0.7887844 -7.6541715 -0.050494723 3.5334153 0.85762346 -10.504277 5.101349 -2.0120552 1.488196 10.078296 -1.4324486 0.82910746 -3.7801683 -1.8423567 -2.7797856 6.748857 -0.99377 1.0007749 -1.2352316 0.75575185 -6.416516 2.0320911 6.1813188 -0.2243675 3.8000844 5.646101 -2.0297122 6.892522 3.9577274 -1.5356549 7.214591 -0.016523905 -1.9391774 7.3178573 -0.35300517 -3.1638758 1.207481 1.4833097 -0.24955906 6.012282 -6.3416615 -10.652058 -2.6760225 -5.396808 -0.61171585 5.5948734 -0.48271075 1.8763387 0.9140386 0.64564043 9.95501 0.46132785 -5.8007417 -1.1943256 1.3705866 -0.9538691 -0.64656055 -1.1142867 -5.7683425 0.0084700845 -2.1554353 -6.345051 1.7171794 -5.1756363 -4.1760244 4.67069 4.7603846 -6.4172873 0.4806641 4.409004 6.47805 3.4255133 -1.0034565 -5.1699843 2.7603328 5.7849374 -2.0915687 2.6909504 -7.2207885 -3.8297393 -2.1403108 -7.117094 2.8619864 -7.7051563 -1.2539084 0.8900788 1.3071706 3.3327494 -0.15705433 3.011282 -2.1495104 0.8033958 12.778563 8.816959 -5.382648 0.6419893 7.9618855 -1.5866294 -0.76741207 -11.921539 -5.3557954 -2.0531967 5.482017 2.4454303 -2.9626174 -0.8902256 0.6156235 6.8543262 0.5453637 5.6430244 0.0602092 9.949025 -0.94518685 -1.8513179 -8.382176 2.3271668 -0.6594646 3.3465295 6.8194394	Tamibarotene is a dicarboxylic acid monoamide resulting from the condensation of one of the carboxy groups of terephthalic acid with the amino group of 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine. It has a role as an antineoplastic agent and a retinoic acid receptor alpha/beta agonist. It is a member of tetralins, a retinoid and a dicarboxylic acid monoamide. It derives from a 4-carbamoylbenzoic acid and a terephthalic acid.
6950207	0.353796 0.7482621 0.89118207 -3.0096848 -1.8463547 -4.161615 -0.6210517 0.8345234 -1.3635613 0.9291271 2.7872088 -4.020212 -0.40700135 -0.29078418 -1.6781611 -1.4111754 -2.9214025 -0.92419875 -2.2476873 0.2735143 -4.8441586 -2.7191348 -2.573507 -2.9071817 -0.9920365 0.64969033 1.2913829 2.1806374 -0.5330364 -2.298195 0.29734075 -3.9291322 -1.6943072 1.8099229 2.8659499 0.9399565 -0.42879525 0.88930124 -0.5472719 3.162348 -0.9771981 -3.1748755 -0.6586383 -0.59065545 -2.8217 0.41853768 0.7768737 0.63152784 -0.70750654 2.5059314 4.090958 -0.016633302 1.4795595 1.6642512 0.9555312 -0.50132465 2.2331507 -0.65697384 -1.7543508 -0.80527335 -0.17129177 -2.2488422 1.6942521 2.5982413 -1.65296 1.461644 2.3398566 0.65581965 0.581986 -0.85924244 -0.035441376 2.6295967 -2.999576 -1.4891727 -2.347591 -0.48346382 -2.1653507 0.22618458 0.2611475 3.3275387 -1.6253047 -0.42603385 -1.0176488 1.7481618 1.419659 -2.479139 0.75408345 1.8955781 1.2091165 1.2172565 -1.1764337 0.6405608 -0.963306 -0.19416882 -2.3715863 2.5384784 -0.14861165 1.0730541 -1.9900646 0.37940568 1.0443219 -0.11342713 -1.3827244 -1.0462986 -0.6269365 -0.9855112 -0.8499755 -0.47625178 -1.0202049 1.0331085 -1.0841715 -2.71884 -2.2281573 0.5293257 1.481653 -0.24524224 1.2590582 0.7852823 1.9352145 1.62559 2.2340586 0.15109918 -1.8385667 0.20495018 -0.5309065 -2.873253 3.4490798 4.194544 0.31238118 -0.97677696 4.343513 -0.7336311 -2.9952211 1.1523681 0.6187859 -0.07682374 0.40040314 -0.11124285 4.3522315 -0.6064849 -1.3969375 -0.818072 -0.038975388 2.9944973 2.8573625 -3.4280233 0.43563572 1.6616496 -0.9506479 0.0009649545 -1.075585 0.3410322 -4.3213525 0.5774164 1.4068756 -1.3327657 1.2582245 1.436483 1.3283433 -0.18189016 -2.1184711 1.4472283 -0.25173968 -3.5782433 0.28922403 -3.0721333 2.5294938 0.98846495 -2.345589 1.1316423 -0.7918502 3.3121784 -0.038056165 -0.18146665 -0.19287516 -1.9816207 2.8981411 2.5004897 -2.4769182 -5.7313485 3.1038392 0.9638761 -1.4361885 0.75713134 1.2858515 -0.39416125 -2.2481253 1.6586461 1.378939 3.703152 2.5581224 4.623705 -0.19685628 -1.8464973 -2.1054695 -0.06679624 0.4646323 1.5161043 1.1845353 0.4373573 -1.7921999 0.5492981 0.4055814 2.3760107 -0.6039849 -0.31499445 2.027386 -0.08637351 1.5956895 1.4591442 -0.122629434 -1.7123404 -1.3298241 -0.15840037 0.06424211 0.6197013 -1.797672 -0.62993747 0.744079 0.38196188 0.022572197 0.9918522 -1.128119 0.53516096 -4.333006 -0.34148642 -0.8332611 0.23212193 -2.9307213 2.8882027 -0.06722665 2.6759932 -2.116889 -1.2797631 3.5005395 -1.0214366 1.8585972 -0.56526345 -0.14466122 0.4064685 0.43736708 1.7393882 0.2261406 -1.0821629 1.655562 -1.0391521 -1.5183206 1.450608 -2.8982654 0.74161696 2.2584922 1.3145771 -0.30423486 1.9817691 -0.96355903 -0.45844793 1.4020381 -2.2121224 1.4114007 0.71272784 1.322622 -0.849744 0.30949557 -0.063080624 1.0284375 2.13738 1.5091319 0.37927273 3.385821 -0.24089961 -0.32320574 -1.0654567 0.41230848 2.0866826 3.2769523 -0.759062 2.1381161 1.0755278 -1.6446823 -1.8917636 -2.3873198 0.3128951 -2.523976 0.45231456 3.4988713 0.1816646 -1.0301034 0.7046116 1.8321841 0.2944579 5.0320625 1.8025599 1.9538313 -3.6690888 -1.4675394 -3.2621393 -1.4074858 0.23352894 1.7417828 1.0008082	D-leucine zwitterion is a D-alpha-amino acid zwitterion arising from the transfer of a proton from the carboxy to the amino group of D-leucine; major species at pH 7.3. It is a tautomer of a D-leucine.
6931075	-0.5787932 2.969298 0.71438366 -2.4409716 -0.5695427 -5.063815 -3.3147137 1.5390389 -3.5453212 1.8143873 3.7827382 -2.3772452 0.07541867 0.19813702 0.118452296 -1.6689596 -2.0640478 0.49359816 -2.6722813 1.5502423 -4.5298157 -1.5953395 -1.3789771 -3.4130259 0.08377228 0.54010665 0.0918892 1.8140513 -0.23861851 -3.26677 -1.548809 -3.6014533 0.41807353 0.998462 0.43443176 1.8552701 1.3336972 1.2053647 -0.0295728 2.7201204 -2.921228 -0.63203776 1.5177592 -0.5148284 -2.1031911 -0.12764302 3.0512881 -0.9280614 -2.09625 1.3226546 5.4069314 0.3218987 1.4208103 0.826948 -0.9051299 -0.93312466 0.38351822 -2.2051053 -2.9529364 0.7879265 -0.17972735 0.32975826 0.3587525 1.0348676 -0.833902 2.2701542 -0.35025233 -0.8475945 -0.022846587 0.4005988 -0.0016970932 3.3652737 -1.7068875 -0.37095565 -2.2052002 -0.38107145 -2.073922 1.4381361 0.3559666 3.8280172 0.3611787 -2.628994 0.5195776 0.35392916 -0.9584056 -2.307903 1.6031462 0.3990657 1.6495873 1.9404073 -0.47933874 -2.856962 -1.020932 1.2749376 -1.5535332 1.5507427 -0.6142 -0.40879312 -4.2875905 -0.88776886 -0.4387609 -0.721044 -2.260187 -2.3227854 0.71862686 -0.34488118 -0.10418701 -2.4849284 0.2564012 0.19950345 -0.72975194 -3.9677336 -2.5361624 -0.28447628 3.8327212 -1.6649472 2.6484592 0.29215965 0.9947152 1.323536 1.1788483 -1.0904881 -3.28013 -1.2069776 2.9783747 -3.08007 2.2680972 4.0789156 0.98734236 -1.4263064 3.2634475 0.48138806 -3.738828 1.0080624 1.6787524 1.5340805 -1.1007907 -3.4776301 1.224033 -0.12027376 -0.8596216 -0.101049036 1.2411338 3.3972623 6.096954 -2.6816795 1.0035155 1.125888 -1.5699898 1.1833936 3.6027808 -1.8616829 -5.963747 -0.18958445 0.81704146 0.03262771 2.1698294 -0.31290174 0.3022436 -2.8851907 -1.1986135 0.37032115 -1.2088251 -2.436181 1.4453359 -3.0151463 4.9556513 1.2811955 -2.4718862 -0.29859266 -0.79173344 -0.18478784 2.3411887 -0.4782008 2.409646 -2.4941015 3.221308 0.06754049 -2.8663259 -3.1148736 5.208736 0.6501506 -2.8485172 0.10700216 1.4736048 0.09246718 -4.1659675 1.4658444 -0.16566283 1.1112787 4.1590796 1.349132 -0.41396645 -2.0205584 -4.5792437 -0.47278816 1.9339536 1.0680414 -0.09578281 -0.31126142 -1.6054602 -3.189117 1.1830769 2.1868508 0.615054 -0.0957232 1.6806188 -0.6850371 3.086281 2.2809937 -0.3409782 1.9956926 -0.19510102 1.2279178 2.3398116 0.40029293 -3.1522322 0.7256872 0.1949839 -1.055146 1.7789373 -1.9773915 -2.3821716 -1.3430885 -5.0406466 0.017091759 2.3084927 -0.9620344 -1.8929768 0.52660286 0.29695532 5.126312 0.049727924 -0.7207749 0.6310182 -0.88726693 -0.64417183 -0.4232887 0.729077 0.26569262 1.3587395 -1.3682617 -1.8579429 -0.4674451 0.016600078 -2.4352367 -0.11407605 1.182294 -3.7856398 1.9356756 1.8310889 3.755025 1.3327625 0.43655717 -2.048507 0.43054137 2.3436732 -3.3172975 1.5141667 -2.0828435 -0.2749267 -0.99195516 -1.3305353 0.57847065 -1.9117807 -0.1421246 -0.6694571 0.8088982 2.706229 1.4652982 0.17112738 -0.38205075 1.4612147 4.324683 5.71331 -2.4329152 2.3600197 1.8726833 -1.8996761 -1.1818907 -3.0551012 -3.5720336 -3.7741227 2.3595629 2.9341776 -0.66368705 1.7591515 0.06720794 2.3116133 -0.57665724 3.845166 1.3765883 2.761392 -2.6857297 0.24537516 -2.805533 -0.5670802 0.3343948 1.9405649 1.7612882	D-alpha-phenylglycine zwitterion is a D-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-alpha-phenylglycine; major species at pH 7.3. It is a tautomer of a D-alpha-phenylglycine.
91825674	9.014257 20.537083 7.1021776 -8.4979105 6.1514964 -23.646795 -5.360673 15.991068 3.0966878 14.855648 19.240166 -14.16704 -0.30482653 7.4102197 5.89299 -11.570328 5.874629 0.58654714 -31.992308 11.68149 -21.161787 -18.186974 -17.774963 -17.939478 -17.48733 8.663351 4.363084 19.082748 -9.306968 -16.345665 -1.3946745 -3.8528516 1.362496 16.047512 21.180664 9.550074 3.4154224 20.583836 -0.32557884 6.662465 -13.342859 -2.8524728 -3.718362 -8.286181 -18.368938 2.273591 8.459811 -0.40859252 -4.5650997 7.525622 23.924929 -0.09727517 15.101534 11.660702 18.656105 -6.9668365 2.9539478 -2.389017 -9.198788 -12.631552 5.85699 -13.707091 8.221567 15.508156 -1.5494026 -0.23838696 7.8623624 1.0334469 6.0977373 -0.33732572 1.2304438 6.5584407 -20.119446 7.1717772 -2.276029 2.9824905 -18.656027 8.780698 6.7516756 5.7364235 -9.080998 -10.632457 -0.86544216 9.469309 2.8787265 -2.5170636 12.190875 8.43795 17.688393 -10.142763 -3.4694986 0.5564258 7.989467 2.2820709 -8.460389 0.5608584 14.928401 -1.5445842 6.396635 4.4483085 10.557599 8.858181 -11.348163 -1.4058311 -4.9887857 -2.0228665 1.1347955 -2.337258 8.791214 23.015995 -19.155325 -4.267963 -14.236993 -3.4778678 14.735723 1.0211552 -4.2442937 1.2716148 15.471133 14.381766 22.138226 -3.003069 -23.55351 -0.6229915 13.445649 -27.030636 29.505663 18.400074 -2.3500288 22.445652 15.170813 -2.1534753 -17.898638 18.61228 25.245142 1.2587719 9.024328 -0.32356483 28.259272 15.697852 -1.1629186 -5.917415 4.2202125 17.185852 28.107012 -25.128359 -4.9920864 27.895489 -23.005955 2.43428 14.040336 1.2833686 -24.150143 1.6674792 -5.7721086 5.012779 17.335403 21.673784 24.902119 -10.935068 -15.772832 4.175117 -20.438772 -12.027963 11.182992 -11.760872 26.434025 13.868724 -19.320724 0.5640246 7.3548717 14.13602 10.555654 -6.2807302 1.2471027 -6.3978786 25.547853 10.435608 -0.5156394 -7.5393634 1.9114313 0.31070954 -7.8101687 -3.0855482 12.797665 0.9292375 -3.910077 -3.2490518 4.4493647 1.2707019 14.236932 15.51959 2.1337664 -3.237666 -6.976918 5.58652 3.8570664 -2.3727717 -1.7018417 -1.098363 -9.586882 -10.643903 11.459356 17.239086 3.12432 2.7547567 3.1418178 -3.7476182 13.6253 12.75383 1.0993476 3.0980387 1.909279 1.1320317 0.1790021 9.689615 -4.5287924 5.438405 14.477053 -0.99536556 -3.3110275 -5.721384 -10.281076 7.982678 -20.129229 -9.369215 -5.2995257 -1.01075 -0.5045548 -1.0586914 -0.5572884 13.212513 -5.7364397 -7.920111 2.4904656 1.6454244 20.495087 -5.808549 -3.247768 -5.491413 7.0614786 -0.530651 -0.5626149 -7.6615357 12.731659 0.027862199 3.2372596 -5.8909836 -4.556193 1.8202827 15.593791 7.5894923 5.661844 0.23616758 -1.4775844 6.7721725 7.1907377 -19.579185 -6.748834 -5.973168 0.32195476 -9.132355 -3.8943856 -4.829553 7.7876644 -3.468737 6.683252 2.7178133 12.079927 -6.74071 -1.301841 5.5932064 14.452019 0.23623836 21.278929 7.3948336 -0.74527204 -12.847015 2.6292615 2.0728931 0.8887495 -5.848207 -10.179601 0.68468153 15.310616 -6.378389 0.11133094 -8.769222 9.135006 -2.7453573 18.358683 1.4128714 15.4770565 -6.5446486 5.5077357 -16.901005 -2.4864087 9.624246 6.0876117 8.282674	(3E)-nonenoyl-CoA(4-) is a trans-3-enoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (3E)-nonenoyl-CoA major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (3E)-nonenoyl-CoA.
641385	0.85377765 6.3786335 -4.9024916 -5.4252515 -0.013878912 -4.9245577 -8.282775 3.274606 -1.1336728 5.2092757 3.9179943 -7.1634617 1.4285587 8.138208 -0.3729225 -4.694929 2.3615959 1.3904335 -6.463913 6.986011 -3.796228 -3.8635044 -9.351721 -7.2446127 -4.484921 2.2906225 0.9522896 3.6057646 -3.475735 -9.484476 0.659508 0.8927443 2.374505 10.233855 5.4800467 4.3449464 -0.57139975 1.4469471 0.61485004 1.6250787 -4.1083107 1.5981458 5.2055593 6.8557386 -6.301117 1.5499297 9.93186 -6.697092 -3.5860047 -4.190024 9.8141165 -1.1034727 6.0558686 5.581591 2.9402204 0.31356305 2.7082872 -2.4601533 -3.056626 -2.52262 1.6952188 -8.645677 -0.19039455 8.812877 -6.5926394 1.0482446 -0.62029094 1.9411383 -5.724433 4.284213 1.1484423 2.282717 -9.376886 -6.7045374 -6.5098386 -1.5048245 -9.9053135 1.9062617 8.051637 6.6258984 -2.271831 -5.3710637 4.1986485 7.440329 -1.1032274 3.1756415 4.5574946 6.6516294 10.952152 -7.648034 -11.004112 -1.7469146 0.64654976 5.531427 -7.0502863 3.651008 3.15879 -2.9126692 -2.6538422 2.5999963 4.1902413 -7.201872 -7.3954096 -1.7241576 3.040062 -3.1955545 -0.025591342 -1.6932526 -4.7856073 10.926106 -1.672755 -1.0519823 -10.850947 -6.512698 5.346624 -4.438624 3.64714 3.0255783 5.3735223 8.116305 4.611971 -6.244709 -7.4943366 -0.90888476 8.956185 -7.6979117 17.765192 4.5424204 1.4799428 6.7105055 5.8772535 2.985672 -12.818302 8.670355 14.904338 -0.3435359 3.301836 -1.6385254 10.674032 8.086497 -0.48853037 -0.22156397 1.225039 4.8686194 11.040228 -5.775954 -5.0995584 13.138646 -8.187925 0.20229658 6.5876102 -1.8606825 -8.426965 -0.2538591 -1.807107 -6.259014 5.535689 4.94748 5.1356945 -10.843611 -6.867773 -0.03459564 -16.24153 -0.22017524 -0.29556203 -11.883435 17.520628 6.4852695 -1.4080539 -0.25814432 -1.2182467 -6.2476296 14.291433 1.4732343 3.479934 -2.985689 7.1012073 6.7541027 -1.1716903 5.525243 4.240096 -0.49641335 -1.2234874 -4.8609076 4.068934 -3.8974824 -4.160639 5.822517 -1.7419902 -1.8818603 18.21217 -0.42939663 1.5106164 -4.6446133 -3.5376058 -0.9348398 -3.3695633 -1.13019 2.4610264 -2.6624737 1.189969 -10.070142 0.24755622 5.508022 -2.0887692 3.062386 5.1567526 -5.854437 7.5093794 2.632082 5.596964 4.2155557 8.771801 12.371048 5.806617 9.344233 -3.7386048 2.8204496 -2.541963 -0.07421976 5.118256 -10.11445 -6.49363 -2.1812737 -13.728658 -3.8599434 7.8723135 -7.763251 -3.431739 -4.328749 1.66047 5.4548407 -1.0290711 -5.478807 1.5978459 4.940325 0.6489331 0.05341734 3.6450362 0.81374544 3.9680195 -9.493655 -6.3407154 -2.4225473 0.75989103 -3.1003153 8.913444 2.0507498 -3.793859 -1.6359719 8.929658 7.327146 2.8815877 -2.7029648 -4.628567 3.5674744 7.8656034 -6.08695 0.49135056 -10.613307 0.33676958 -5.4819546 -9.465984 1.8660554 -4.0808544 -1.5293247 -0.18253626 6.075505 5.7362814 5.046749 -1.4828947 3.1567879 8.055237 10.526581 10.481789 -6.7851715 2.6966598 -1.8476253 -6.931681 -4.722383 -2.835609 -3.1560059 -1.5863097 3.6833756 3.5973258 -1.6869757 3.166267 0.7110394 0.088259846 -2.7585216 9.265258 -0.66165745 5.844604 -1.167514 3.8782144 -10.98686 1.7338493 7.305191 2.0410473 1.5386595	Cefazolin(1-) is a cephalosporin carboxylic acid anion having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups, formed by proton loss from the carboxy group of cefazolin. It is a conjugate base of a cefazolin.
6024	-0.7899393 5.314441 -4.8009653 -3.645524 -1.2947896 -7.5263925 -4.286956 1.8546362 -1.0900936 3.6480715 0.22722709 -3.368893 1.0914841 2.9107096 -0.8535843 -2.8264487 2.9564219 1.3371817 -5.0598564 5.4176636 -1.5947405 -6.2930694 -5.0118065 -6.6358852 -1.542099 -0.29101408 1.5318797 4.517627 -2.8902225 -7.1924663 -0.14647748 -2.2734647 2.1097484 6.218089 2.8636534 4.682871 -0.34454474 1.3366047 -1.5023222 3.5342903 -3.5009184 4.729352 4.960338 1.3273612 -5.0455613 -1.2722183 6.3765655 -3.3067257 -2.9747357 -0.61574537 7.7551136 0.55278635 5.439523 3.7433681 1.0799477 -0.6703634 0.5287659 -2.6634786 -1.225818 -2.7441044 0.93591595 -5.5323415 0.44976684 6.9966087 -5.7678156 5.0058956 1.6040585 1.4470874 -2.1548612 2.8984628 1.1862704 5.5538244 -7.4752636 -3.7398636 -4.356065 -4.5371904 -10.256224 3.429638 6.074613 6.9566245 -2.125212 -5.7107277 0.69777465 4.6255684 0.7320387 1.0634756 3.5796473 4.1599813 11.407284 -4.061354 -6.9256644 -1.8897159 -0.6926191 7.4215217 -5.1097383 3.01107 4.098001 -1.5906783 -3.4054656 0.36652052 3.8597941 -7.605375 -7.695134 -2.981909 2.4105318 -2.502493 -1.9235488 -4.3833013 -2.544774 6.810747 -1.2827069 -2.3541143 -9.337129 -3.8251083 4.2910066 -2.9977636 4.630857 3.361248 0.8618439 6.9096646 2.6281557 -4.728298 -3.9395654 -0.56056285 7.090397 -8.636838 12.125983 5.6939974 1.722079 6.273436 6.863476 2.840218 -10.302293 8.286294 11.188197 0.04861717 0.8758983 -0.8381878 8.501107 5.972889 -2.9178848 0.9784027 -1.0115306 2.7233264 11.078505 -9.206641 -3.4674077 9.160012 -7.3181205 0.8861448 6.216766 -3.3198245 -7.936701 1.4353449 -0.09843525 -3.0860224 7.7353444 4.0073843 6.514725 -9.127002 -7.807854 0.3034783 -11.263267 -2.825778 -0.1359959 -7.1030283 15.867701 5.4475484 -5.0598493 -1.515384 0.7479434 0.2902718 11.280215 2.747005 0.13111748 -3.9708543 8.31894 8.594498 -5.320161 0.49192065 4.576036 -0.16953212 -5.6366816 -3.5734189 2.692249 -2.1024332 -3.9930964 4.4877586 -1.6568973 -0.88435495 12.825122 1.3303226 4.669391 -1.8968098 -3.132094 -1.8726668 3.147034 2.026493 0.034267947 -0.9682749 -2.7700124 -9.655974 1.3250303 6.4156103 -0.3365004 0.9535007 4.7100096 -2.9828463 5.0024586 3.2714186 4.711686 1.5044882 4.2783427 3.1645417 3.9154022 5.3421745 -5.5768423 -0.984346 1.7247896 -1.160265 3.8733418 -1.6890901 -5.9546185 -0.060708404 -10.28217 -1.3310086 3.4221473 -0.10559049 -4.842674 -0.9557475 3.5768516 5.1378236 -0.92957705 -3.8081675 -0.22331545 2.2305107 -0.01190564 -0.7668597 -1.1153218 -0.6102042 1.3089257 -4.794549 -3.4567196 -0.88265145 1.0398586 -3.750555 4.5769377 1.1478076 -3.0317616 0.22540894 6.716032 6.4893794 -1.9774885 -2.0461063 -3.876291 1.8249962 6.258667 -3.3214285 1.4967558 -6.236032 -1.2970762 -6.0812864 -6.0748606 -0.66892874 -3.1497166 -2.0742276 -0.059571773 4.9245124 3.6589096 2.2626338 -1.2386622 1.1466442 4.730281 9.1385 6.5643473 -2.7739296 -1.2453505 -0.19399628 -5.030036 -1.8311852 -6.287359 -1.101162 -1.5557868 3.029742 3.065131 -2.3951216 3.8341632 1.7546294 2.3276389 -0.5087253 7.349085 -2.109561 6.5089602 -0.81175023 2.5373943 -10.930236 1.6906687 2.9523702 3.2121 4.6727834	Cefalotin is a semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections. It has a role as an antimicrobial agent and an antibacterial drug. It is a semisynthetic derivative, a beta-lactam antibiotic allergen, a cephalosporin, a carboxylic acid, a member of thiophenes and an azabicycloalkene. It is a conjugate acid of a cefalotin(1-).
21606999	-3.0156384 5.680421 3.5641904 -0.651453 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561683 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769292 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575228 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169582 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144016 8.525611 17.333166 -4.002394 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398204 -1.6615164 -9.02425 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.631758 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	Beta-D-GlcpNAc-(1->3)-alpha-D-Glcp is an amino disaccharide that is alpha-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-glucose.
135764911	-1.5771534 7.476409 -2.2568784 -1.7859871 -0.29213843 -5.0637727 -5.537087 3.5173154 1.4652817 0.97211534 4.2850347 -7.576258 0.0571308 9.071956 0.9812027 -1.4816227 -1.1519295 -0.5822564 -12.669598 2.609453 -5.902462 -3.7270055 -4.0320826 -3.45257 -5.3146405 0.10097461 -0.93177164 4.3918023 -0.17356372 -3.579427 2.5846577 -0.20290193 1.9118056 5.500837 5.6120195 3.8751168 0.23248328 2.258191 1.2777852 -2.5415077 0.08085476 0.3333997 -4.042049 -3.376025 -4.2049885 -0.8908309 3.2585104 0.7768178 1.6150937 2.8369544 4.824235 -0.83164054 0.96105623 4.1938434 0.8606936 -1.7250363 2.3359692 -2.025302 -3.642547 -3.5355968 -2.3407843 -0.90933156 3.4660735 2.957627 -3.1881819 -0.7144716 1.5223036 3.5483274 -1.9593261 2.1483514 0.14316306 2.2470071 -5.645622 -3.248156 -2.2219021 1.6513783 -4.136656 5.083013 4.7670197 5.3545547 -1.6004791 -3.9695032 2.8095133 3.610501 -1.3069291 -0.47887868 2.8013601 1.395207 4.876244 -4.092574 -3.7864807 -4.8818827 0.2155304 -0.5600213 -0.7669121 3.0005224 -0.19268484 0.3472334 -2.686747 0.7271614 0.14425817 -2.227536 -4.878756 -1.6533463 4.50637 -2.1983213 1.2871398 2.474166 -0.59454656 2.767814 -3.1427257 -4.4444184 -3.9057863 -3.6804707 7.048104 -1.8470899 1.8786021 2.774036 4.8519526 4.95421 3.6439893 -0.90015465 -9.663833 -1.3083797 5.633103 -2.6219716 9.915077 3.2004335 -1.1171914 3.003824 4.436907 1.0243244 -8.093319 2.1769547 9.9330435 0.39272016 0.004589893 -1.5884777 7.3507514 5.9803004 -0.31286994 -3.7305906 -0.3409058 6.908134 5.6841655 -3.6243439 -2.3555331 4.59793 -7.0641847 -0.6412933 4.3169804 0.737911 -13.120839 0.8895344 -1.3038089 -1.3355062 6.6313996 2.4794447 2.107497 -6.718702 0.548123 -0.18193835 -6.4506264 -3.632601 3.2345204 -5.7193217 8.555675 2.846787 0.93130904 -0.6970801 -2.2397785 -1.7535 5.5709352 -4.6479506 1.3222381 -1.581616 3.6948504 0.832643 1.1534171 -0.3079388 -0.19770457 -2.4760594 -0.39943123 -1.3162835 6.877462 -2.4977267 -2.3928936 2.4446454 2.2031147 -1.5764804 8.373926 1.6664755 -1.7167934 -3.2991831 -2.2357135 -0.1257407 -1.0488489 -2.474836 -0.47593665 -2.4653993 4.164747 -2.6678495 3.2058058 3.4051824 1.6062851 3.536966 1.1094527 -3.26338 6.551606 1.5743477 3.296598 5.201715 3.0508387 8.100238 3.3271062 5.6395006 1.3413875 5.158021 -1.9154031 -1.1502717 0.6011741 -12.365454 -3.410018 -0.021525532 -7.0396194 -2.8295336 2.7746897 -5.160844 0.92874414 -2.8344624 -2.4563482 5.0688705 -0.70882857 -2.076319 1.3370097 0.037287086 1.898079 0.044447303 3.0677364 -0.31350702 1.6140064 -5.6755724 -2.5768583 -0.8412857 3.0803282 -0.5784804 1.6426636 -0.47350305 -0.6443867 0.56773883 5.052595 1.7978444 3.24942 3.2634535 -2.1572824 1.6434494 2.0132923 -5.5152984 0.5000538 -2.3214152 -1.2808408 -3.0297866 -5.142514 5.084075 -3.3826344 1.640709 0.18560417 0.8200069 2.175237 0.6475922 2.1734827 1.6649423 -0.808851 1.6407648 8.402879 -1.7250746 4.479797 -0.57201385 -0.68509513 -1.5140219 -1.6324823 -2.6965418 -0.017761953 4.177412 4.1827836 -3.2546253 -1.1793076 0.55042017 1.7909689 -3.5489411 1.7639676 -0.8847336 5.570435 -5.468625 -1.7350287 -4.90231 -1.3763374 1.1205981 -1.2464961 0.44832098	Primapterin is a member of the class of biopterins that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 7 respectively. It has a role as a metabolite.
86290184	12.772591 28.01478 7.9020476 -18.453537 2.0340216 -20.661512 -12.747204 14.829602 -15.594371 16.744833 29.147625 -19.15339 9.192771 -2.8437934 -0.03218983 -11.106971 7.828724 19.763418 -36.408302 5.4564734 -12.7844515 -9.366587 -0.8947714 -32.90735 -16.586294 16.700472 2.4303594 32.432804 -18.94155 -20.168783 1.4704664 -14.605626 -9.889962 17.597849 33.527706 19.753735 -6.350562 37.502335 -5.0221734 14.616711 -3.6269512 -21.880901 -7.8005867 -13.719098 -31.283258 4.9631796 -1.8132995 9.552269 -5.3415976 16.240566 28.191704 13.911713 21.058474 17.883444 16.421835 -22.105553 0.6034274 -0.6959713 -4.0862904 -15.095587 -1.48018 -33.08132 5.4319825 41.9814 12.12277 2.8715758 5.5448136 -6.9571757 19.791956 -11.4448395 5.347053 -0.48589072 -20.303436 15.543115 -6.4469285 8.175302 -13.160651 25.165442 10.728787 10.0321865 -17.60455 -2.2468493 4.339494 24.06245 4.373048 -2.39544 10.7541275 10.896338 39.819607 -24.467957 5.587952 12.377212 22.998764 -6.4951215 -4.977157 -1.3067087 9.810713 -2.937161 17.537104 16.547516 19.314571 12.303189 -18.452429 -5.3472786 -27.044252 12.080629 3.002948 0.1747097 12.004627 28.677885 -15.362497 5.7499514 -32.104485 -7.7071996 4.041541 4.823206 -18.18325 14.574227 21.44004 25.44741 40.135597 6.913346 -12.996435 -0.446968 21.719692 -53.53462 30.636126 41.16063 -4.84107 31.057268 33.86396 -19.004057 -16.908123 15.737559 30.69378 -10.661365 12.3051815 7.4535317 42.3718 10.058056 -15.942837 -0.6616241 0.66194487 15.018749 36.4291 -50.360405 -10.5893 37.747814 -30.11274 2.8267791 8.14451 0.13783753 -30.939573 7.38355 -12.1714735 11.941329 15.960383 36.64251 49.783577 -9.664957 -36.780964 10.78425 -17.691912 -19.965185 27.179605 -0.114164636 22.009394 28.562813 -19.26346 21.166172 13.8393755 28.215288 -0.5134809 4.066978 -7.5175557 -0.18152757 45.80191 14.825623 -26.49369 -28.695305 1.170367 6.018213 -15.972265 2.9604955 23.797468 12.616635 -4.720298 -0.2556705 15.637097 21.736036 6.0238113 41.564667 -1.0544832 -5.032791 3.3704019 9.753092 13.396716 16.40342 10.68364 6.387914 -17.799116 -0.49833745 12.689862 10.21437 11.369912 -15.516222 1.6250494 -5.3780246 5.4751315 4.1061883 -11.769788 0.68761396 15.781088 -26.903044 1.3882701 -3.7897267 -9.513353 -9.152974 32.875984 -11.49225 -13.521007 22.23338 -17.563778 16.648384 -55.715473 7.3994346 -21.616573 1.7302763 -15.951195 18.026785 10.679039 11.059664 -11.45952 -18.465586 6.458469 0.31816107 39.03255 -5.648178 -21.615591 -10.080034 -2.8251626 -4.0947895 10.026157 -11.509012 11.824984 10.6352825 -1.7442844 -4.8857703 -9.073702 31.122845 22.431225 0.8978567 -1.4192156 3.10533 8.5233345 -10.67685 22.879812 -23.867449 -21.957792 -11.144096 10.748557 -17.244505 -4.5137696 -14.8606 18.7332 -0.058585852 9.379724 -15.138969 24.58998 -13.630308 -13.363659 -6.287918 3.8043127 0.9318465 8.063438 43.90401 -9.983075 -15.231171 24.035383 -9.893226 -12.911004 3.7444034 -14.175202 -1.5822886 28.175125 13.898872 6.4769197 -13.2102165 21.388693 16.802397 22.36077 3.3941824 21.921892 -6.7391806 15.427574 -15.55526 7.253295 2.8481188 9.0902 14.627092	Trilinoleoyl 2-monolysocardiolipin is a 2-monolysocardiolipin in which all three phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a trilinoleoyl 2-monolysocardiolipin(2-).
554363	-0.28694046 2.4056733 1.6168501 -2.6084063 0.043032542 -1.8789439 -0.385351 1.2253242 -1.2022628 2.1253028 0.9771699 -3.796169 -2.0366435 0.5764248 -0.09597174 -1.3654922 -0.17746946 -0.5757557 -2.8604634 1.6719446 -2.8465195 -2.5905101 -1.7634116 -3.609868 -1.3260459 1.429397 1.1063322 2.4639494 -1.3883346 -2.433639 0.29877105 -1.350421 -1.1461267 2.078976 3.280118 1.8120126 -1.1296248 3.203542 -1.7310151 1.2404234 -1.4561746 -1.7023407 0.0796708 -0.24223328 -2.7604094 1.4174136 -0.19847462 1.990156 0.40155146 3.846947 0.44976008 0.5874703 1.14518 0.3371464 0.80057716 -1.1790075 1.4463223 0.8275162 -0.1487806 -1.8019203 -0.8502884 -2.9087675 2.6792853 2.692604 0.71387106 -0.30612123 0.86719996 -1.2108486 -0.31309992 -0.43664038 0.47177267 1.0312641 -1.4629749 1.5276446 -1.5263062 -0.16627166 -0.46208775 3.3793328 0.4565376 0.15211242 -2.0252452 -0.82087195 0.12763414 0.33360916 1.0751494 -0.62920773 2.1361725 1.5230863 4.314298 -0.5010678 -0.3022146 0.14357506 0.8173069 -0.8255209 0.42788556 0.3110954 -0.66780376 0.33304578 -0.038733833 1.1598964 1.4654019 1.6467167 -2.7541804 -1.5105494 -0.6516589 0.9253236 -0.7723198 2.8289144 0.620637 2.0200632 -2.4621387 -0.5388973 -2.1632183 -1.3083112 1.5207093 -1.7078778 -1.1652746 1.7143978 0.7542013 3.1063218 2.632312 2.1033776 -3.0770323 0.30643544 -0.29345477 -2.0151663 2.7317238 3.138223 -2.506382 0.97683084 2.815516 -0.6961576 -2.49227 1.5467813 2.6955378 -0.32872808 0.012628518 0.42168522 5.6329675 0.20781226 -3.382565 0.3366125 0.6090762 2.3047662 3.4268272 -3.6965249 -1.4741838 2.6474497 -2.3678248 2.077977 1.6637225 -0.4593755 -2.7653656 1.4765022 -0.5807033 1.1740963 3.24932 2.9885933 4.3019323 -0.13244268 -3.310504 -0.06902882 -1.5305223 -2.2737842 1.7728883 -0.102969624 3.8712158 0.90705335 -1.5259141 2.0141225 1.0908451 2.9592407 0.5926657 -0.59429824 -1.3385432 -0.51887465 3.901003 3.3141084 -2.9300394 -4.275275 -0.3786003 -0.74995637 -2.7324882 0.9345968 1.4393158 0.7929648 0.6379077 0.5566137 1.4378573 1.2917527 1.2904059 3.8481915 -1.1158029 1.3252215 -0.043479457 1.8991044 1.0077482 1.1131034 0.37951237 0.4537344 -0.7773596 -0.4491788 1.894547 2.9891338 1.5897204 -1.6084467 -0.641443 -0.5085572 0.58841765 1.3564891 0.62474334 0.37183475 -0.47537065 -2.2067156 -1.1470131 -0.13885471 -2.0219543 0.2931599 2.4478211 -2.3002353 -0.985487 1.0492363 -0.5249014 2.5308 -4.529868 -0.7927385 -1.8468797 2.2815018 -0.5184872 0.83581835 0.24810103 0.43740806 -0.7975565 -0.9824133 0.7181826 -1.0435463 2.8039994 0.28106725 -1.9397055 -0.46605456 -0.05466968 -0.90921074 0.41372305 -1.2716416 3.6490173 1.0473461 -0.7186092 -0.79146916 -1.4730139 1.2167616 2.8637183 0.75172436 0.4752209 1.7817993 0.70940304 -1.8526304 2.3717146 -2.3913164 -1.9952978 0.047070727 -0.04216087 -2.4081385 -0.0821575 -0.330795 2.0853713 0.8317999 2.5721014 -0.46722186 2.6475534 -1.3181071 -0.18575385 -0.38456687 -0.41478223 -0.02359125 4.1629286 3.5539896 -0.0944933 -1.7412333 1.0668494 -0.42430347 -1.8535347 0.03455175 0.0068055913 -0.7205801 3.8924382 -1.4925876 -0.8251929 -0.18590553 2.7219546 1.5036373 0.9195988 0.5469508 2.954607 -1.5824126 0.13293666 -4.628015 0.24314809 0.4122053 1.8320291 2.2275171	1,3,5-pentanetriol is a triol that is pentane with the three hydroxy groups located at positions 1,3 and 5. It derives from a hydride of a pentane.
138756170	1.6168678 6.450866 4.0580754 -6.592855 0.854432 -12.264289 -1.6882553 4.1833158 0.8471292 5.369143 3.8134432 -7.868619 -2.8082814 0.97535974 0.66482544 -5.170691 2.113508 1.967984 -17.353819 4.268455 -6.0908017 -9.135617 -5.336682 -13.482333 -6.8123984 8.243737 2.0743077 10.563496 -3.8952243 -7.034128 0.27110508 -5.442918 1.1958497 8.608565 14.624728 5.0855985 -5.3471856 16.148888 -1.2741101 6.7191296 -6.428901 -7.383885 -0.81761396 -0.45602572 -9.517612 1.4322128 -2.1783876 4.9520493 -2.0372548 13.411816 9.322166 1.8905056 9.90901 4.751341 9.7265625 -5.762241 -0.8650959 2.3360815 -0.119342685 -3.5296226 0.47270063 -11.476504 -0.32510915 11.614524 2.763898 0.051617175 1.0921968 0.07319189 2.844256 -7.2342544 1.8261234 1.3133969 -7.0021205 5.788412 -2.381136 -1.7736039 -7.5939035 9.844339 0.24597451 1.8335347 -8.744335 -5.4711065 -1.3032488 6.2044816 3.4795675 -0.68442625 5.2844467 4.2447944 11.990348 -6.9733915 1.2291195 5.278101 5.5663366 -0.6972874 -0.91388226 -3.9586036 4.3424673 1.1881604 3.486036 4.626895 8.339863 3.2447207 -9.954977 -1.5748562 -4.0489144 6.720303 1.247979 1.3616374 5.43848 8.830069 -7.12537 7.4577146 -5.611036 -2.6115255 7.29314 -4.427912 -3.4484344 4.600287 9.125263 11.843405 15.266611 3.4898703 -9.336474 -1.76091 5.337646 -21.916218 11.981787 12.577245 -5.784634 9.154214 9.466149 -5.9279118 -7.181767 8.389131 14.699325 -0.14182177 6.801526 0.3184932 17.892567 5.4086747 -9.057623 1.991176 2.9730754 6.403385 18.24925 -16.076004 -7.7518945 15.871934 -12.624495 1.8270124 6.379679 1.0767256 -10.089131 3.0914884 -4.572979 6.424673 11.980041 12.300642 20.334824 -2.5790792 -16.987461 3.7613068 -6.9737554 -6.890153 9.63445 -0.96804893 15.412377 11.289397 -7.4525 6.9505963 6.4181304 10.773535 2.5181408 -0.78787804 -2.5102348 -0.1674459 15.994865 8.313903 -10.2648325 -10.566494 -2.781323 2.275737 -8.172783 0.83623457 6.5579815 1.9567466 -0.6988281 -3.120978 5.2204127 7.2980385 5.8258615 13.665097 -1.7077734 2.0511086 -1.4188427 5.827337 2.2945411 6.5441833 5.713934 1.7803673 -5.9854865 -0.40398046 5.792823 8.574406 3.5863457 -8.0802355 -0.89467514 0.10913824 0.48074612 3.6865559 -3.277401 -1.1139698 0.6612872 -10.881579 -0.5038349 0.60093874 -6.6080446 -2.1479223 9.38798 -5.747961 -3.5086942 4.9353714 -5.0730276 8.008986 -17.014374 -2.400175 -7.9503245 0.68740547 -3.2680824 7.25225 0.52358675 2.448543 -3.1089194 -2.678817 -0.292906 0.4702798 15.169828 -0.72652966 -9.388525 -2.4794395 -1.9955417 -4.1201267 1.1398727 -3.4993935 6.544108 4.253129 1.7208761 -3.9596255 -4.257512 6.816945 7.4906964 0.57784724 -3.482824 4.785331 4.7544365 1.0811517 6.61439 -13.093788 -9.173865 -3.3487947 -1.2923474 -7.947454 0.8211746 -3.512648 5.0211678 -1.5804126 4.5347643 -3.7049735 9.799398 -3.9195337 -5.7288437 -1.447348 2.783531 3.392802 6.565349 16.933083 -2.4419243 -6.113137 7.720922 -1.8574164 -4.4444942 -1.261362 -2.7136753 -3.9396145 11.5452585 0.16847491 -1.2564163 -3.3401155 10.90272 7.1900086 8.648219 0.42068306 11.694306 -0.38351887 5.524179 -10.039367 4.0486608 -1.3980439 7.596104 5.679152	(9Z)-18-hydroxyoctadec-9-enoate 18-O-beta-D-glucoside is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-beta-D-glucoside. It is a conjugate base of a (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-beta-D-glucoside.
135410720	-1.4535295 4.4208336 -1.6078693 -0.6340302 1.4816989 -1.9530597 -3.8857489 3.0551677 1.1247753 0.38717976 1.7430007 -3.5161984 1.1541684 6.196443 1.738846 -0.19466943 -0.03351915 1.1717284 -7.0465713 1.5357131 -3.4409435 -0.9249444 -2.2977703 -1.9669688 -2.6433828 -0.4614408 -1.348792 1.2120706 -0.35305282 -2.1538785 0.8393803 0.9610491 2.3520842 2.289114 3.1928601 1.6641413 1.33796 1.2771636 1.6835046 -2.2168024 0.7372604 -0.8640499 -2.4771988 -1.7395067 -2.4782646 -0.76363444 2.5661151 0.3749959 0.8801991 0.8561466 2.948288 -0.9581531 1.8711325 2.897886 0.88807636 -2.371039 0.7543094 -2.6436472 -3.1642923 -1.1779592 -2.3996198 0.4060316 1.8145851 0.9446568 -2.8240721 -0.22321828 -1.0617974 1.929394 -1.2083594 1.4910152 -0.24215747 1.2410121 -2.577046 -2.7330496 -1.3594977 1.5139561 -2.9372265 1.8645189 3.5936828 3.5763822 0.36390415 -1.3190331 2.9257796 3.3190703 -1.8365432 1.4208378 2.7963817 0.22003849 1.966692 -3.0646005 -2.718886 -1.7363371 0.2920537 -0.5746687 -0.7631792 1.1282355 -0.5684166 -0.19119638 -1.7330922 -0.5228894 -1.5452611 -1.0446103 -3.202336 -1.2314826 3.9547377 -1.7407712 2.6043901 0.22902031 -0.56418145 2.7317092 -0.8387839 -2.7072682 -1.7366993 -2.3247275 3.5391052 -1.9818413 2.5819557 1.2008868 3.7947369 3.1946924 2.529476 -1.1556424 -6.4467006 -1.3478994 4.436742 -1.5565594 6.4803867 0.3112635 1.4624296 2.9189126 2.8449485 0.044391036 -5.0495453 1.9192717 7.1287403 1.3147388 1.1494352 -3.0820944 4.190171 6.737949 0.39779776 -2.3968108 0.7456136 4.960437 3.5613062 -1.2247379 -1.6269544 2.967072 -6.088583 0.20902511 2.9516962 1.6723766 -8.797973 -0.21793455 -0.72396123 -3.1181061 4.341617 0.47637203 0.8893037 -4.7621217 1.0811254 0.99390215 -5.6394534 -0.6915492 2.4626384 -5.294496 4.1778135 1.7550449 0.7875999 -1.1893657 -1.9135567 -2.6452265 4.1873503 -3.515552 2.9081252 -1.1675411 0.093271166 -0.8719567 1.9049307 2.106474 1.6022227 -1.8844998 1.4856566 -1.3353744 5.136286 -2.942533 -2.1174655 2.0349064 -0.5310599 -2.2443008 7.299818 0.7101214 -1.5425547 -2.5139117 -2.8730237 -0.46409044 -1.3451132 -2.292011 -0.66516626 -1.7992733 3.4291544 -4.1773467 2.5535169 2.0376072 -0.59232116 3.3615825 0.9643097 -2.2469294 4.0674167 2.728329 1.5618469 5.408771 3.34371 5.0580573 4.157703 3.2385123 1.2255589 3.561183 -1.9981285 -0.61267346 0.5980641 -8.702788 -2.7657387 -1.3509331 -4.0291395 -2.2757206 2.9032369 -5.2723346 2.041692 -3.6585264 -3.4077213 2.539142 0.56685454 -1.3989418 0.023103684 0.5282846 0.7996055 0.7255304 3.4944339 0.10812111 1.8030759 -4.992363 -3.6211002 -0.7974866 0.87805176 -1.1427331 2.4236188 0.5647501 -0.380825 -0.1168955 3.085257 1.2346816 2.194132 0.35865137 -2.4544108 1.423608 1.5562344 -5.630334 0.35894787 -2.661297 -1.8882263 -1.4452566 -3.9142246 3.0174942 -3.6671903 0.2650522 -0.20838559 0.7024043 0.6324225 1.3054253 0.99242246 1.3080928 0.49931318 2.8497448 4.823275 -3.1317601 3.037495 0.34161115 -0.6770109 -1.8333397 -1.1757214 -2.9936676 -1.3067361 2.186305 2.1507754 -3.1908624 -0.08133181 -0.8584383 1.2646837 -2.8475251 1.2715304 0.12756726 2.4223726 -1.8730872 -0.17972702 -1.2085873 0.49622798 0.6753802 -0.54516375 0.2673766	8-azahypoxanthine is a triazolopyrimidine that consists of 1,4-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidine bearing an oxo substituent at position 7. It has a role as an antimalarial and an EC 2.4.2.8 (hypoxanthine phosphoribosyltransferase) inhibitor. It is a nucleobase analogue and a member of triazolopyrimidines.
9571062	1.3750312 7.3377423 -2.541792 -2.1384382 -2.0638251 -5.141942 -7.6231885 3.4220128 -1.620946 4.2964706 8.610517 -8.3298435 0.38416994 6.5546737 0.47696275 -2.472697 2.8037636 1.4538783 -7.383469 3.916937 -3.6400359 -1.0984744 -4.004586 -4.0594435 -3.225072 -2.748932 -0.81228584 5.565604 -4.355735 -4.3934455 -2.1192977 -2.0874555 2.045132 2.723373 2.018144 4.170526 0.1390214 2.5895123 0.25702825 1.6587307 -1.4249328 -0.73336196 0.32312733 0.5715172 -1.2369025 1.265813 5.57138 -3.7838757 -2.5045075 -2.1183677 6.7521615 -1.1014551 2.0626547 3.808207 -1.6221731 -1.4392505 -2.1133337 -3.4097216 -4.335495 -1.34416 1.444043 -0.98791194 -1.4419019 0.30598727 -0.044310935 2.2306325 2.6180258 2.8796208 -1.3140556 1.4464241 2.6773233 -2.5740051 0.79727983 1.2539307 -1.2526335 -5.022489 -2.6551545 5.6515856 8.724469 3.3566918 -0.92924225 -6.9344745 -0.34207946 4.024705 0.68633 -3.6800458 0.5044068 1.094277 8.028215 -3.822201 -0.913217 -1.2887882 0.35410452 -0.0051261336 -4.1851482 2.1566038 1.4874213 -3.3462439 -2.5041862 1.9121145 -1.2756109 -1.2359874 -5.420582 -0.6853151 0.82064486 1.0150976 2.1120267 -2.9294033 1.8955176 2.8018634 -5.8570437 0.0043014437 -1.7525715 -1.6158124 5.0861425 -2.1112564 -4.723834 -0.8719662 2.704123 5.1569743 2.755895 -1.4826356 -5.1843047 -3.8465362 5.0587516 -4.4854264 6.275594 6.287246 -0.5745955 3.9821842 1.0507858 -3.2266483 -4.900043 2.7575903 4.62333 1.0970227 3.9748836 -2.9888697 4.153669 4.7313967 1.5747137 -0.65876645 1.678143 4.4957914 8.864059 -1.5231588 -2.8927257 9.326557 -2.493519 -2.2043638 4.831748 -2.981783 -5.7377033 -2.3149948 -0.1293767 0.0064943396 2.8071582 2.4392357 1.4233866 -0.72608924 -3.8635595 0.88557893 -7.227136 -0.8560737 4.253848 -4.150412 9.737002 3.8916893 -4.855589 -4.5437574 1.3537483 1.5951663 6.032863 -3.536489 2.8354888 -0.57399756 6.315563 3.0380945 -2.6287792 3.255891 1.7364957 -0.083623275 -5.6897798 -3.1342504 0.750411 0.47200635 -3.85681 3.0071557 0.46211272 -0.10035819 6.58663 2.013804 0.96225053 -1.2713014 -6.5916953 2.2867649 2.7472444 -2.252727 -0.34295642 0.24742343 -1.2084601 -6.2783127 1.1344764 3.6922622 2.3714054 1.1634103 2.5334525 -4.9102254 4.991983 3.269255 -0.89083534 4.860717 2.4973474 3.334272 2.217019 -1.0332706 0.75543535 0.8432353 -3.4466453 -1.5617256 1.8964088 -6.714835 -3.4262362 -3.1852543 -3.9710467 -1.2068359 8.198064 -6.829438 0.39144787 -4.878615 1.0032654 5.4805007 3.2618473 1.042533 -0.38399166 -0.18675019 -3.18762 1.9219978 0.5093433 -1.3036768 1.4602625 -9.215289 -5.978739 0.3741287 0.9560214 -1.2834934 6.2091165 1.8545984 -4.4294887 3.7559876 4.03899 6.245982 6.1660137 -1.1824871 -4.7697744 -2.126814 3.9830782 -5.4677343 -0.9991484 -6.7957864 2.2413762 -4.545939 -3.1331792 2.2139213 -5.5150995 -1.785564 -0.5170761 3.357557 2.8364475 3.4810307 2.0554981 -1.008621 1.8215353 7.1209264 8.172523 -1.3832345 4.6531634 1.7307101 -0.09692553 -1.5834222 -8.650355 -3.3436644 -5.1516414 2.655549 4.9650846 -2.78486 -0.25126058 0.55051035 2.827773 2.9948652 3.3258803 1.2116007 6.2717395 -3.78226 6.15528 -1.7560124 0.476928 0.3040195 2.7480545 1.5573252	Nifurtoinol is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [(5-nitro-2-furyl)methylene]amino group and at position 3 by a hydroxymethyl group. It has a role as an antiinfective agent, an antibacterial drug and a hepatotoxic agent. It is a nitrofuran antibiotic, an imidazolidine-2,4-dione, an organonitrogen heterocyclic antibiotic and a hydrazone. It derives from a semicarbazide.
72551512	10.660831 28.731506 6.3605485 -13.87789 5.829665 -30.136826 -10.34833 16.64419 -7.2885427 21.663332 31.187405 -21.487614 5.555072 9.834128 8.186772 -11.952548 12.4907055 8.779205 -46.313713 16.281683 -19.681173 -17.722588 -16.87021 -28.992403 -22.732723 15.259831 6.464457 32.21491 -13.509132 -19.883694 0.9889295 -6.3732567 -1.0634621 20.463642 36.389816 16.950882 2.3228836 31.67066 -0.31792852 9.90954 -8.974495 -13.079184 -8.371972 -9.600066 -29.122665 3.0948641 5.661581 2.6561363 -5.842633 15.320498 30.701677 7.135918 20.9324 18.072668 21.422087 -14.270228 -0.26353434 0.9067117 -6.5402417 -18.507555 3.8871264 -24.005047 9.193215 32.758286 1.1680897 0.45114973 6.6390934 1.6218638 11.357165 -9.541013 5.3234863 2.9248526 -25.08667 12.930432 -1.8451042 7.761345 -20.828226 20.501633 11.131845 9.05093 -14.266135 -7.288319 3.039941 23.27968 4.813386 -2.931413 10.259411 5.061058 30.465448 -22.305342 -0.6326522 3.4881608 19.241226 -0.8778666 -8.729191 -3.6345782 12.963317 -1.6287462 9.341761 11.155375 16.406374 11.879712 -18.413666 -2.0238092 -11.618885 6.5339365 2.4085927 1.8954238 14.34121 31.534428 -23.511383 0.18683708 -26.131487 -9.638211 13.027931 -0.79422176 -13.587088 12.194092 22.15909 26.137186 35.911663 0.15880042 -21.180754 1.0508269 23.582561 -46.68551 39.41884 32.028683 -9.940592 33.942966 25.921913 -11.408635 -22.698433 22.50537 36.669666 -6.079379 14.349756 0.6363007 40.587162 20.787754 -5.974276 -4.4424467 9.244409 21.625725 38.15866 -42.43976 -13.112188 39.92455 -34.515686 1.6044164 15.505933 -2.6119668 -34.5385 7.5913935 -12.54983 8.785354 18.798662 32.038258 42.474583 -15.71853 -26.38765 8.661682 -24.547312 -16.305119 22.1249 -7.4211025 31.683226 26.412247 -18.985193 5.5420218 7.257715 21.23067 10.428503 -1.979183 0.7455311 -3.6580815 39.419804 11.633683 -13.280969 -11.580944 1.4481614 1.2491168 -11.70618 -2.454354 25.128914 5.351933 -6.4221597 -6.9677677 8.744452 8.155289 16.85514 25.213583 3.5553288 -6.869749 -0.7683799 15.592988 9.851308 1.9894456 6.3806553 2.474392 -8.863135 -7.8387947 15.4206915 14.749673 7.624847 -6.1316504 3.4574986 -10.404054 14.571847 8.167542 -1.9860051 7.983073 11.604374 -10.049137 5.642466 6.8897295 -5.147939 0.04581213 20.462534 -7.742009 -9.06215 4.2621636 -16.209173 12.573438 -38.407745 -2.6172202 -16.801058 -1.8599914 -4.926804 7.0442495 5.048004 14.686457 -8.968121 -11.937882 1.601177 1.90853 31.056473 -7.3080645 -13.826441 -11.548668 1.7620367 -3.3726258 1.745523 -8.645277 11.12272 6.3429093 -0.68169636 -9.468615 -9.175213 16.47407 24.670471 9.011319 3.7204669 3.8156517 2.980753 0.6801981 16.456442 -25.695635 -17.960949 -10.627603 1.6559534 -15.244021 -9.986013 -8.276674 9.862376 -2.1802065 17.504963 -4.029338 20.014662 -9.594905 -8.199929 1.5589837 11.5303335 0.37190303 16.879345 24.176968 -5.5083127 -11.197712 12.1931305 -5.0530233 -7.687284 1.1656961 -13.447986 2.693785 21.409002 1.5827044 2.099204 -11.773479 17.636642 6.09703 19.057165 -1.841924 20.069773 -5.818669 8.726888 -18.14357 2.9877443 9.277896 7.6215878 9.582781	(2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-).
5462874	9.095385 20.452736 5.520484 -17.132814 -3.2083797 -13.827332 -15.973367 5.3522787 -23.554432 17.049349 30.314693 -15.8526125 11.182489 -0.416662 2.1013734 -10.061286 10.020731 19.004908 -28.723568 3.5182092 -4.1922193 -2.1448066 4.1963387 -25.075977 -12.730656 14.974367 3.1959436 28.757175 -13.707996 -15.691482 1.9560096 -15.942812 -10.535899 11.749679 31.933413 17.295399 -4.800477 28.487328 -0.9859965 16.133762 1.7523243 -23.667524 -5.588808 -7.519746 -24.062174 4.321505 -3.0359485 8.02007 -7.461519 14.379408 23.550991 14.538877 18.62554 15.19571 9.950825 -16.773287 -2.7688324 0.65344876 -0.46733907 -10.023928 -1.6438948 -26.203543 -2.5100057 33.02533 10.832938 3.1181667 4.879258 -1.611994 15.312709 -19.69775 7.4077573 -4.698293 -11.593492 8.462992 -3.9100065 6.879938 -8.509686 21.871552 10.270905 6.6934667 -12.30786 1.866416 4.8000913 26.048532 7.2429285 -0.04776623 0.27588567 2.7234569 31.24987 -23.62711 7.7158155 10.767303 21.627476 -6.1748757 -4.8116035 -3.3342314 1.9449128 1.7419512 9.584631 13.538283 12.863285 4.9633293 -14.005591 -1.8966407 -24.669136 14.451522 0.9669464 0.317348 10.912122 22.395967 -11.577589 6.0475845 -29.134829 -10.90367 -1.7498806 6.658413 -18.07689 17.995464 17.464334 22.882334 35.85181 2.006745 2.9516609 0.8231777 23.504288 -50.035484 25.293161 36.208286 -6.948001 27.81921 28.315493 -21.203842 -11.64268 9.599159 22.619171 -9.331161 10.551606 4.0314045 31.845863 9.693329 -11.478484 0.26084372 5.289905 11.438613 25.546541 -41.864594 -10.27179 27.638353 -22.781895 -1.9738895 0.75660485 -3.482185 -25.016264 6.38114 -9.534339 6.4390006 5.143124 26.052433 40.991875 -8.420505 -30.221844 13.134701 -7.9556108 -16.028822 24.72118 3.7168918 9.238525 28.468678 -12.1694975 17.522497 5.681666 20.571661 -3.2954493 9.466417 -2.3593104 3.2052484 33.935925 9.649011 -23.593317 -19.22146 2.0890892 7.559338 -11.973193 1.1501468 19.431524 7.7159753 -9.730733 -0.8191333 12.494374 20.473225 3.844212 31.747543 0.8792534 -3.4768045 5.9086537 10.023473 14.638688 14.55401 15.220426 8.357269 -6.88209 3.1013699 7.103197 2.9366689 9.107458 -16.15938 2.88092 -9.194783 5.3162193 -3.5978408 -12.656567 4.399118 20.23643 -26.16421 7.138615 -6.612303 -2.170426 -16.377165 20.605913 -9.914601 -10.010849 24.90278 -17.927847 11.490134 -47.215935 13.038993 -20.166735 -2.541984 -15.665412 15.715349 12.894106 5.62779 -6.444474 -17.92718 7.8246555 3.5651422 31.37278 -6.150447 -20.307089 -11.865957 -6.0371637 -4.385953 7.143271 -7.4228187 0.58336234 11.911065 -1.9259622 -0.65317255 -10.570929 31.658876 22.097235 2.3124232 -4.291974 2.4743187 11.238045 -13.353194 24.111778 -11.066042 -22.691036 -14.566269 11.487573 -14.210046 -8.452191 -12.597615 10.480214 2.4312944 11.500427 -12.068876 22.531706 -8.383491 -15.211438 -7.913312 1.5624263 7.1726627 -2.956405 36.373165 -5.616997 -1.1481422 23.091982 -12.352979 -17.51226 12.569779 -9.441327 3.2759173 21.259401 21.448446 4.968399 -13.687439 18.261513 19.526566 15.796979 6.1014094 15.676836 -2.5674305 13.531435 -7.3865733 10.044571 1.1942044 3.8225384 7.751695	1,2,3-trilinolenoylglycerol is a triglyceride formed by acylation of the three hydroxy groups of glycerol with linolenic acid. It derives from an alpha-linolenic acid.
21145077	-0.37785453 2.2958703 1.204031 -2.1115086 -2.9657679 -3.876318 -0.005811477 1.565191 -2.106297 2.8575597 3.1533823 -2.4235444 -0.017474681 0.3202515 -0.781638 -1.4204496 0.57286656 0.24137574 -4.0226903 1.3734918 -3.1679337 -2.8648753 -2.313265 -2.5180752 -1.932606 1.4314113 1.8029265 2.7952719 -0.6719677 -2.3812075 -1.1715163 -3.3556373 -0.9925491 1.4657338 3.4808238 2.484746 -0.38281474 2.686087 -0.005850166 3.445182 -0.84014857 -2.1011076 0.11385845 -0.4490938 -2.1203122 1.2978926 0.6038134 1.0456179 -1.9752655 2.491457 3.2584128 0.80439013 1.8889563 1.231276 1.9327555 0.016064998 0.07654898 0.05649893 -1.0102034 -0.5439073 -0.28432542 -1.5043917 0.84908915 1.8155907 -1.5198774 1.7205647 2.318889 0.40754926 1.9484594 -1.8352752 1.2242972 2.3777375 -1.9745042 -0.5246982 -1.864446 -0.24159703 -1.941985 1.1000168 -0.2443304 1.5083944 -2.7017572 -2.0591106 -0.06651819 1.2883422 1.4617043 -1.1949722 0.47768086 1.8234055 1.7092816 0.44170117 0.1331442 0.9435209 -0.14162262 0.47994417 -1.3587435 1.3275145 0.3958202 -0.055455096 -1.3416408 -0.62601435 2.1407702 -0.17937346 -2.4259477 -2.2443376 -1.9141631 -0.7465427 -1.022672 0.67202324 0.8875642 0.6938253 -1.8206975 -1.8784786 -2.7376764 -0.6380537 1.3384356 -0.35981858 -0.12361229 1.3109848 1.5562855 2.253814 2.3959484 0.40094358 -1.6917093 -0.82981914 0.6445053 -3.0118413 3.2513652 4.002536 -0.96589243 0.4404195 3.0839932 0.13486116 -2.754299 1.543849 2.6155877 0.16125359 0.68545914 -0.64601475 5.533552 0.18963611 -1.1765295 -0.17325667 0.8082155 3.631194 3.920161 -3.408217 0.013711661 2.5990899 -1.3879658 0.37269658 0.2566375 -0.05932738 -4.281811 -0.39059782 0.9888679 0.20636532 2.8817432 1.6126006 3.129415 -0.540258 -3.6497548 2.255542 0.18728916 -2.8395758 1.1231818 -2.236572 2.5631604 1.5670832 -1.9197369 1.418465 -0.13432917 2.9660094 0.36087623 -0.14660624 -0.7193 -0.63808143 3.968134 2.5372353 -1.2060076 -3.5654292 1.7151858 -0.5410142 -2.6197877 1.014921 1.2875975 -0.7198444 -1.2647824 0.6857357 1.605404 1.2731309 2.8377833 3.8635926 0.88922083 -0.7046491 -1.5051215 1.3897414 2.0862713 1.3648365 0.36290824 -0.3739627 -2.1441832 -0.54161394 1.8677045 1.9399289 0.8329879 -0.64984226 0.64246297 0.24781513 1.7112466 1.1231668 0.033365127 0.3650046 0.74822295 -1.2377001 1.0328943 -0.7147101 -1.3264556 -0.6874691 2.2649076 -0.6550707 -0.49310154 2.092724 -1.7879902 2.2573605 -3.5676446 0.3191566 -1.1020285 0.85014504 -2.3791862 1.4909381 0.44111204 0.82834625 -1.2436472 -0.88512963 1.4624724 -0.8055718 2.132558 -1.5970732 -1.6880491 -1.0511333 0.23087913 -0.43720555 0.0065886304 -1.9039176 1.8052646 -0.27486962 -1.6454492 0.7749507 -1.5746261 1.61131 2.6287692 1.7442732 -0.013685547 2.0237617 0.12746191 -1.781502 2.4988933 -2.3493762 -0.04597681 0.14718425 0.5286782 -2.419037 0.7330191 -1.3928208 -0.37834436 1.2382333 2.4162462 0.039577246 2.9511871 -1.4551055 -1.3439506 0.50732106 0.50073546 1.5961903 2.8088446 2.0312169 0.83614475 -0.9656025 0.06945303 -1.1698207 -2.9740567 0.42413986 -2.1089075 -0.11390811 3.2161388 -0.5893864 0.040419027 -0.24778883 2.72477 1.4133906 3.5879474 -0.16550723 2.3928878 -1.975029 -0.6183981 -1.6628435 -1.0667236 0.062486317 2.8922641 1.006397	2-(hydroxymethyl)-4-oxobutanoate is the conjugate base of 2-(hydroxymethyl)-4-oxobutanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 4-oxo monocarboxylic acid anion. It is a conjugate base of a 2-(hydroxymethyl)-4-oxobutanoic acid.
35020807	3.7396557 7.994337 1.3708265 -3.6530466 -2.4039454 -6.935787 -5.975194 0.529203 -8.973327 8.325425 13.069565 -6.267031 4.1479564 3.0149834 2.9884388 -4.213198 6.626103 5.347055 -13.512732 4.279873 0.08788981 -2.2497098 -1.2563831 -8.313859 -6.1646395 5.3785276 1.9053072 11.986274 -3.8152108 -6.5471773 0.1572355 -5.9025745 -3.8566332 5.0547934 15.673202 6.796158 0.019712653 9.645792 0.2650967 4.473597 1.1099159 -7.672303 -1.858162 -1.0964456 -8.173708 2.85107 0.013737045 2.1707869 -2.7560346 6.101276 8.8302145 5.058747 8.502114 6.777218 3.8011835 -5.3549848 -2.8280687 1.3460047 -0.11216866 -4.2690196 1.3937019 -9.864502 -1.7609152 13.030489 1.4991509 0.38303185 3.2560909 0.7650439 5.176056 -12.306955 4.643602 -2.2586794 -4.2626133 1.2253355 0.39505303 3.0849001 -5.0215592 10.319729 3.949504 2.5722027 -3.6482365 0.49331164 3.0487869 11.737474 2.5711114 -1.1521307 -1.4261382 -0.88096404 9.804078 -9.74637 2.040849 3.6340332 8.6785 -2.8754635 -3.1907594 -1.4389304 -0.52800393 1.2773771 1.4484422 1.8264718 3.8279817 -0.052895144 -7.1170526 -0.8140306 -6.330653 6.7288423 -0.50875956 0.3858353 4.525777 7.2089314 -4.609242 1.2991667 -10.861423 -6.077003 -0.05625549 1.7231886 -8.7257 8.427467 7.8517838 9.920374 14.587452 0.804464 3.7209868 0.8276037 11.464754 -21.43167 11.374705 13.660196 -7.1294413 12.035305 9.783947 -7.272141 -5.865182 4.2830067 11.049278 -3.616476 4.9255085 0.28815347 12.1023855 6.9972854 -2.400744 -0.59311664 3.8947377 5.200309 10.484448 -14.383697 -4.4521337 11.630662 -8.922029 -1.2016177 -0.48834163 -2.053195 -12.274873 1.7455938 -2.2931807 2.1633348 1.1697048 8.92046 15.886847 -4.6011357 -13.359914 5.847151 -1.8728957 -4.8209376 9.835428 0.61532044 5.3833 11.599396 -4.7181582 5.0892434 0.31297305 7.1099887 0.96504176 3.7390747 -0.48167813 3.2401745 12.4301405 4.0234513 -5.4092584 -2.34302 -0.9228966 3.6797047 -5.5859194 -0.1734545 8.062975 1.2415117 -3.8909104 -3.360269 4.4824286 6.1399198 2.5191455 9.486118 1.1912532 -0.73973763 3.330536 7.447902 7.00459 3.7001944 6.355959 3.564367 0.77338755 1.9276745 2.271887 1.2485509 4.968632 -5.0213823 0.77250165 -6.518052 1.9290653 -2.4314437 -2.900211 2.573776 6.7596464 -10.598671 4.5278025 -3.1034327 2.755258 -8.635273 5.4377193 -5.5330453 -4.4562654 9.700822 -6.54609 4.6798368 -15.9184265 4.3086095 -10.545722 -2.0625598 -4.051754 5.4152317 6.541775 0.9057616 0.25792477 -5.003262 2.7392166 0.80355644 12.026827 -3.1787124 -10.754416 -8.136372 -3.0371993 -1.8496562 0.5418929 -1.7880772 -0.23491642 4.275867 -2.0275574 -0.46889496 -4.9566174 11.818229 10.606203 2.7765594 -2.5049646 1.9644755 6.0859356 -4.315629 10.245887 -3.8618996 -11.021056 -6.4125113 4.026127 -5.289085 -4.2747836 -3.9440866 1.1700913 1.2839441 8.669819 -3.970142 9.72193 -2.2386682 -5.691223 -1.3613838 0.747806 1.9179908 -0.6653883 14.218367 -0.336703 1.5605847 7.992462 -4.9213567 -7.3018293 7.2745957 -2.6524992 2.8724139 7.2252636 6.865105 0.10166568 -6.20803 8.825512 7.721382 4.3416367 0.07108711 7.478138 -0.99521196 5.242513 -1.9155258 2.25772 0.33721042 0.7015494 2.353172	(4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid is a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19S,20R)-configuration. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid.
13071542	3.0977294 1.6912777 0.06028577 -4.381806 0.8201634 -2.191486 -4.317237 3.7009606 -2.64019 3.535505 3.8730257 -5.6325574 -1.3604344 2.0842788 -0.92147726 -1.2937561 2.7709312 3.4938006 -7.14741 1.3653841 -4.7127924 -3.134918 -3.3038938 -8.336818 -2.8941188 4.071419 -1.4188566 7.630283 -3.6063733 -3.6809642 3.7019343 -2.6275811 -0.4780839 5.2817583 7.230513 1.5399066 -2.7506123 9.404349 -4.2183723 2.197276 -3.7725618 -4.295782 2.0447328 -0.6103435 -4.78047 -1.7850605 -0.045886673 0.8480358 0.90413165 6.0887375 4.51718 -0.32331422 4.7248526 1.9292641 2.0318818 -3.2320755 0.12668246 0.1198439 -1.2831461 -1.0351077 -0.40390125 -7.8806195 0.33749187 11.053794 3.8401372 -1.1296875 -0.7716942 -0.09317553 2.4511786 -2.2788079 -2.1555402 -2.8439994 -4.030677 3.725391 -0.067744 -1.3758512 -1.1780756 6.892824 2.4183154 1.6272075 -7.095782 -0.41657817 1.2646987 6.4845896 1.3042572 -2.4862554 4.040514 -0.4208316 11.0095215 -6.051023 0.74017483 4.986512 2.0930252 -1.2529892 -2.4491289 1.1087354 -1.3892474 0.079927556 4.9831657 4.566217 4.400754 0.25214958 -4.2963676 0.70323396 -2.260878 5.3144116 1.488866 -0.6361773 -0.3734277 7.8087225 -3.3138664 4.6583333 -4.27799 -2.0657034 5.784641 -4.528948 -0.92735773 3.823111 6.3106155 6.8412566 6.3130593 4.283589 -4.8193417 0.24456958 3.9456744 -11.810649 7.553354 6.8169603 -0.26772872 5.0726733 6.426449 -4.327049 -6.480646 5.5667787 7.0735593 -0.38609356 4.818761 2.947199 8.92185 2.4701824 -4.171448 1.1197029 0.24439257 2.7667246 6.138552 -7.7468953 -4.866217 10.715315 -7.165254 1.3210483 1.6389353 0.38738054 -3.8951826 2.530381 -3.920039 1.0140803 5.35709 6.972755 10.360577 -1.7191416 -8.294398 0.15239598 -6.3053675 -4.975663 3.6487985 0.029340424 7.410422 7.994223 -4.1465917 3.2073252 3.82194 7.3051457 -0.20314653 0.47574967 -3.0969405 -1.5719786 6.194256 4.6085496 -8.775067 -7.1385098 -0.6872835 1.166483 -4.091264 1.0437573 4.7136917 1.240417 0.47961965 0.3583763 2.580418 5.123485 2.9862576 6.4122715 -2.3303163 0.95437896 0.21945073 0.7140462 -1.361406 2.573265 4.209387 2.8712316 -2.0739512 -0.41431946 1.7227485 4.534976 1.2186744 -3.4942632 0.5198468 -0.027074099 -1.2991617 1.0079746 -1.9408809 -2.7325625 3.3750634 -5.945658 -0.7299934 1.0793526 -1.5367068 -2.2860076 1.2943757 -2.7386253 -0.36030576 0.6963718 -3.645445 1.4745358 -10.901262 0.09053482 -4.789201 -1.2850192 -3.546759 4.11345 -1.2321312 -0.6814942 -1.6707554 -1.5390036 0.12381395 1.0249014 6.5506973 2.1145248 -4.032028 0.43920535 -0.9013386 -4.638139 0.0695931 -1.0593727 2.5268543 2.4193933 3.918607 -0.7374338 -3.8921387 1.9807754 5.2243886 0.15584086 0.65370655 2.747532 0.24252787 -1.0311377 4.4746623 -7.532485 -4.669094 -3.0948029 -1.6858852 -1.6751921 -2.7888992 -3.8353639 1.240502 -0.8161465 -0.47661144 -4.5864096 6.5470886 0.9510633 -2.6281972 -5.2318206 0.43137357 1.239363 2.8015828 4.43348 -3.1615415 -3.391405 1.8952702 -1.6586137 -5.638704 -1.9884319 -2.010802 -0.08944708 4.1110024 0.15165049 -1.3128202 -1.8161405 5.2727838 4.2317553 3.9796236 -0.020046696 7.186695 -1.3191695 2.254492 -7.981593 2.841586 -2.092931 0.8875002 4.042128	(2R,5S)-4-dodecyl-2,5-dimethylmorpholine is a 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has R configuration, whilst that adjacent to the nitrogen has S configuration. It is an enantiomer of a (2S,5R)-4-dodecyl-2,5-dimethylmorpholine.
9897094	2.8148677 11.212904 4.8267183 -11.636495 4.133587 -19.621578 -5.4841127 8.347407 -4.1273026 7.4676075 11.6397705 -15.012047 -2.7982392 -0.39325503 2.2872496 -8.757406 -0.39817405 4.8740926 -27.865322 5.8220854 -13.6994915 -13.281599 -4.099154 -23.000841 -9.0320835 12.214676 2.479435 15.859116 -10.847555 -10.5117235 2.2374034 -8.643015 -1.0818379 14.994946 18.490828 11.094732 -10.290993 26.050709 -3.9729486 10.088225 -8.031075 -13.354162 -0.4556142 -0.750716 -17.509808 -0.57052946 -2.8825395 6.970431 -2.6203015 21.272291 14.13715 6.941985 15.602841 9.750957 13.086236 -8.822107 -0.58483577 3.9222054 -0.97083807 -7.771458 -0.31526026 -20.726566 2.9020221 21.763552 5.1391597 0.94829655 1.566445 -0.89954805 5.2665987 -6.8160706 0.79100156 -1.6954724 -10.052114 10.424421 -4.1608243 -2.300115 -10.801287 15.908684 2.723266 6.046577 -13.575514 -6.3517303 -0.25741094 13.900374 5.337096 -2.497688 6.5640674 6.4328732 23.418432 -10.88558 4.343672 8.820327 6.608158 -0.60700345 1.4789414 -3.1400177 7.722248 0.49538055 6.986835 11.844707 10.134906 7.927299 -14.559153 -0.5547086 -7.826519 9.558185 0.34063512 2.9596124 6.8234706 15.581893 -14.6970005 10.154991 -10.294866 -5.181809 8.623893 -5.2528477 -6.291135 10.220971 13.412825 20.991026 24.048208 7.973023 -16.370266 -4.1998615 11.561751 -31.80105 19.66608 19.834791 -4.1797266 14.0103655 18.210772 -9.570153 -10.036232 14.4717045 19.546988 -3.33536 11.046568 1.1776844 26.842722 4.795877 -14.917231 1.7241662 3.717118 9.124269 29.164286 -26.59587 -12.598814 24.415556 -18.421143 2.1319163 10.37735 -0.96813416 -11.894974 5.1618567 -8.866598 8.784452 16.127075 19.944517 31.74359 -3.1233196 -23.103737 4.890856 -13.272686 -10.754506 15.284134 1.2583005 22.459175 16.092476 -12.620444 10.75245 11.132679 20.706608 1.5516939 -0.70606524 -6.212727 0.4151526 29.247965 15.84237 -21.130348 -22.71319 -3.3022473 6.855437 -13.104659 3.6198196 13.3827915 7.7268767 -1.3098246 -3.1052442 10.923674 14.285594 7.991062 23.445662 -2.24833 1.9869077 0.34659868 4.2623897 4.37263 11.360958 9.066324 2.3524313 -9.860798 -4.624217 9.873507 12.1249 6.096438 -11.143394 -0.83103 0.9588416 1.2667187 5.6619053 -6.6156445 -2.942976 4.311682 -16.350065 -1.2378626 3.4606051 -11.14802 -4.422121 13.960049 -9.555441 -7.9107795 9.079305 -9.058058 11.751865 -29.066006 -1.7458116 -12.853324 3.2891579 -7.409579 15.341617 0.24401349 5.7926903 -6.733795 -5.8133698 1.0370167 -0.2557723 23.313467 0.92838264 -16.002346 -2.230256 -2.7408419 -6.955192 5.6732144 -5.127584 9.527761 7.9168954 5.3092127 -9.317274 -8.302289 11.886444 10.42793 1.6319201 -3.2309406 6.544822 4.494057 -2.8588045 10.776662 -17.75953 -13.984257 -5.373082 1.052912 -11.934197 0.30942282 -7.0475097 9.55141 -4.3234353 5.4434595 -6.418785 16.196966 -5.250481 -7.77594 -6.916414 0.71222985 6.019051 10.206299 23.985628 -6.408679 -9.073366 16.705708 -4.634438 -8.971412 -2.0427701 -4.041658 0.18365672 22.247114 1.9552914 0.82598156 -3.199712 17.997591 11.655974 17.34117 0.055982962 19.68839 -2.7876012 7.262462 -17.022678 6.082452 -2.043149 11.88949 9.113635	1-(3-O-sulfo-beta-D-galactosyl)-N-palmitoylsphingosine is a D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and palmitoyl as the N-acyl group. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate.
644162	0.7188226 6.693775 0.64520156 -2.2831898 0.6095214 -10.872349 -4.392168 1.9695264 2.7433832 3.0707693 4.5614667 -4.8153267 -2.511994 5.536938 2.7658756 0.35267735 1.3277777 -2.2966373 -11.381668 6.0084286 -5.3462167 -7.3814254 -3.9274137 -5.3181663 -4.8740644 -0.09463521 -0.5855205 5.592325 -0.32609868 -2.695434 0.41295308 -1.1861813 3.1646135 3.491208 5.6537285 2.2353842 -0.9717019 4.9094057 -0.21554053 0.4241063 -6.4668536 1.2188082 0.6082057 -0.06533085 -0.34375829 -0.63970876 4.886142 -0.6306436 -3.0909328 6.6259646 6.8166084 -2.0433495 4.252713 1.9114114 3.7969987 -0.31172183 -1.490511 1.5518768 -4.48255 0.6295057 1.658474 -2.4115949 -1.0181575 1.5580345 -1.0622672 0.65014577 2.404184 2.131277 -0.63782895 -2.4163284 0.05196288 0.42138082 -1.5461378 3.3205628 -0.17869902 -4.727108 -7.024737 6.9265804 5.1735764 1.3087314 -2.2183242 -6.743035 -1.7079095 -0.08712147 1.4448444 -3.6390982 1.9556035 0.13814636 5.505435 -1.3956265 -0.42619064 -3.6523113 -0.6942876 1.3660196 -1.5423454 -0.5561705 4.003642 -1.5553883 -2.8655941 -1.5546551 1.2089431 -1.0779669 -6.004233 -1.850661 4.5923 1.8839438 -0.8238367 -3.6988971 2.6162345 2.0352442 -5.870167 -0.49785715 0.5189274 -0.64113176 8.1215 -5.0323095 -2.7738101 1.7019536 4.575706 4.1013575 4.5349026 0.38976154 -6.6871367 -5.6339407 6.4100714 -8.63698 6.402416 6.2069 -5.5216994 2.1598759 -1.4063219 -0.52531636 -7.033907 4.5969615 7.4751344 4.334444 2.5856884 -5.914073 5.541437 5.664633 -0.4041194 0.085260645 0.83238226 3.364752 11.33495 -3.847458 -2.254481 8.015614 -4.9790897 1.1048918 6.732121 -1.3377271 -6.2481046 -0.46720642 0.02781567 2.828926 7.801841 2.7239993 5.358511 -3.5113451 -7.133025 -0.14429781 -4.8436356 -0.61408406 3.3418334 -2.0312557 13.23188 5.0656347 -6.264114 -4.048684 4.1919484 3.763255 5.5740952 -3.6865516 2.4153745 -1.005158 7.9675865 3.8869622 -4.3772044 1.6964344 -1.1581421 0.3984871 -7.975527 -1.2317605 1.4079434 0.14574403 -1.4822736 -1.9560374 -0.32741618 -1.1584388 5.8919916 1.9052625 0.5617104 0.36371312 -5.3252983 1.8138096 2.7232678 0.24453583 -0.31017324 -0.24621333 -1.3237529 -4.476859 3.78494 5.9640656 2.8863382 -0.046170074 -0.33554932 -0.9190183 2.7323627 5.1481876 -1.0299118 1.9605153 -3.0510395 0.9503528 0.3329993 2.4574876 -0.42111063 -0.029827394 0.13164485 -4.08458 1.5734454 -5.0492735 -4.1180077 0.6280906 -2.592468 -3.5723069 3.7642589 -1.4961966 2.6509557 -2.8844054 1.1405532 5.3075767 2.560391 0.9525283 -1.4480164 0.25204328 0.19841295 1.7176962 -2.3863838 -1.5926536 -0.16779654 -4.2234898 -2.7277846 1.0011116 3.5547562 -0.6308262 3.6535237 -1.1206336 -3.6436803 1.1156379 0.56025577 5.119562 1.3217003 0.20520654 -2.0801113 1.4945934 2.7975588 -8.133203 -1.4212295 -2.4865873 -2.5572455 -2.8155484 -0.2178836 1.9998368 -3.0277057 -2.8939755 0.50119776 2.1589382 3.7722921 2.9015844 2.18574 0.30923277 2.051017 4.909735 11.375651 2.0938585 3.9874609 -0.7915237 2.6575592 1.8041456 -3.7862608 -5.7458944 -2.3212214 3.2265038 4.552946 -4.974851 -0.77068543 -3.1875732 5.283866 1.1213759 3.440486 -0.34034872 9.46127 -2.6122046 4.374947 -5.8207283 -0.07496399 -2.592043 3.429334 3.1291087	4-nitrophenyl alpha-L-arabinoside is an alpha-L-arabinopyranoside having a 4-nitrophenyl substituent at the anomeric position It has a role as a chromogenic compound. It is an alpha-L-arabinopyranoside and a C-nitro compound. It derives from a 4-nitrophenol.
24766619	5.6085978 4.4343305 -2.09053 -0.33867168 -2.273166 -4.295181 -5.2481575 0.76612836 1.4481546 4.9712076 1.0996003 -0.8663695 -2.4115791 7.4127817 1.2917736 0.60816604 6.331385 -0.024271494 -6.425164 5.3005004 -4.80113 -6.595901 -7.2466097 -0.3132996 -5.1177864 1.836959 -0.1264916 7.65423 0.44649065 -2.5745087 2.6576335 -0.27085268 1.403832 5.0871067 8.904911 -1.7380887 0.921173 2.4303415 -2.7324283 -1.3000824 -5.112128 3.4483128 7.662019 0.595677 0.5531562 -3.1343205 2.8952274 -2.1970382 -1.6547096 4.2500386 5.072681 -2.6457212 4.308562 -1.4701238 1.9233972 4.0487056 -0.07477677 2.9828444 -2.2431898 0.84701985 4.924199 -4.1806026 -1.8194889 6.56286 -1.7589369 -1.1449212 0.8002419 4.822714 1.1641753 -3.245614 -1.8891643 2.1095986 -2.35561 -0.71797395 3.8406363 -3.271352 -2.0592413 8.016294 2.574788 3.5607562 -4.598769 -2.1388533 2.283501 4.4653487 3.228651 -5.4298196 3.4709282 -4.54307 7.890644 -4.724212 1.5306478 -0.8622264 -1.8131746 1.6059656 -3.126544 2.5637503 -1.811107 -0.13656667 -1.3308121 -2.0276806 0.5814078 -5.602124 -6.681409 -0.032398127 7.0325236 2.7591968 -2.4927914 -3.9629433 -3.667618 2.5963566 -3.010621 0.20534292 2.7582097 0.38645488 7.5155873 -5.0273523 -0.39266908 0.13622536 6.925899 3.975857 1.4858491 0.883692 -3.6929605 -2.078075 6.108586 -8.844892 8.322473 2.0537522 -4.141188 6.0592656 2.8314319 3.436115 -8.579396 4.8656917 10.659927 1.8873436 4.2555017 2.7774544 2.5155342 7.140112 0.068199925 -1.3587774 0.22192389 3.4677196 2.2092853 -0.87681955 -3.3172228 6.6275806 -4.8606567 0.9891648 0.7601356 -0.26020694 -5.6444845 1.8106136 0.19075194 -1.8132542 6.1883044 2.760725 3.8198104 -4.5284243 -6.5242734 0.07193272 -6.0253525 -2.3364446 -2.3918324 -2.7514615 8.681133 3.8127084 -4.090121 -3.462418 -0.91600984 3.4918075 2.5445457 -0.13479683 -1.9615515 -0.35480428 -0.80528975 4.631692 -0.62463367 3.9576805 -0.83651227 2.2579348 -5.285429 -0.15861838 3.0737379 -2.681007 -0.03774759 -1.1726301 0.5855775 1.2208282 4.2074785 3.2729425 1.7120693 -0.41032553 -0.8999937 2.088892 2.4297843 -0.6985246 1.1157227 3.5909941 3.2416933 -3.1253347 2.9336102 6.9746675 3.0849504 3.318399 1.1436863 -2.3391323 0.2658088 4.135975 2.167982 -0.82231265 -1.2869097 -2.4104395 -0.08208774 3.2007036 0.7887259 -3.966761 -2.1381953 -2.8038845 3.4956102 -4.681532 -1.313688 -0.0038628858 -0.51497954 -5.119899 -4.060321 -1.4689559 -0.3244964 1.1752689 -0.34513238 -1.7451456 5.523196 0.09343772 0.4442072 1.6144437 3.6399052 1.4329655 -1.2546237 -5.003456 -3.7370934 -5.2761745 -5.0949426 1.2080182 -0.6935405 -0.6253188 1.4655805 0.91872805 -3.3584504 -5.4262476 4.343018 3.1722846 0.35494816 3.6802976 1.961745 5.018742 5.3887825 -5.4584603 -1.9582958 -0.83144176 -6.3785214 1.4630052 -4.210187 -0.7331091 -5.1215677 -3.3552494 1.1269357 -2.740162 5.1931586 3.8569024 -0.1390726 -0.58181787 -1.59724 0.93237495 4.99641 -1.8924838 -0.2332165 -2.020847 -1.9550579 -1.9268914 -5.607893 -3.0236573 -0.2577422 3.0873373 1.5954146 -6.3616858 -6.919369 -2.7044966 5.3895173 2.3878684 -0.82578045 -2.2990687 9.261984 -0.8058468 -1.2132916 -9.2627125 2.0694072 -4.4554033 -1.587282 5.1480117	Aspergillide B is a macrolide that is 4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1S,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a bridged compound, a cyclic ether, a macrolide and a secondary alcohol.
421	-0.045279644 0.9662852 -0.0011939704 -2.856605 0.20132984 -4.554007 1.1058569 2.9511397 -2.4896688 2.4750664 0.59622175 -5.0110154 0.43155387 -1.1231108 -1.0938148 -2.708217 -0.32059804 0.6518472 -3.3943312 2.5587082 -3.9976401 -2.1249778 -3.3300142 -6.0750604 -1.3719164 4.0764647 1.2498933 3.4507518 -2.2932422 -3.1377888 -1.6455755 -1.5233305 0.4402902 4.3761935 2.7219973 2.1547756 -1.8727608 5.810398 -1.2435198 4.6877728 -1.474452 -2.6123693 -1.3036832 -0.03970085 -5.4461894 0.47276834 -1.465871 2.3360202 -1.8448657 2.8440738 1.4147083 1.1908728 1.0170794 3.3012183 2.52247 -1.6330723 0.7280843 0.08119945 0.28398436 -1.5807793 -0.2338599 -3.8209302 3.2338696 4.7053614 -0.7760915 1.3589423 0.22803324 -0.12548697 1.4446001 -0.7914059 1.0273634 2.2370305 -4.100046 0.8326912 -1.4912853 -1.1025946 -1.649373 0.6501546 0.071695514 1.0459491 -2.7159524 -1.6942856 -1.3372922 3.372444 1.7085359 -1.3948108 1.3716338 3.011572 2.752337 0.08892381 -0.3690389 2.9207768 0.38714576 0.9634119 -0.42839363 0.17035304 -0.35228148 -1.5269974 0.92804885 2.1071892 2.4945455 2.9940572 -2.0813494 -1.4534289 -3.0386937 0.50146204 0.016606376 1.6756625 0.73672175 4.4360166 -0.5013847 0.82571447 -4.3519416 -0.18226647 -0.52644575 -1.4672794 1.5506744 1.565412 1.400254 4.2459497 3.8980396 1.4176959 -3.202595 0.31965473 -0.6676849 -4.3226414 3.6277413 4.085041 -0.09426807 1.4466747 5.034755 -2.119478 -2.5576532 1.9256499 3.0910144 -1.6722385 0.3787163 0.8734711 8.283364 -0.8966483 -3.6211822 0.5355358 2.482195 3.9384298 4.6396546 -6.299579 -2.437633 3.980039 -3.7371233 2.3617275 0.06622256 -0.013753399 -4.2616024 1.7009122 -1.0856403 0.5714666 4.584177 4.084778 5.7173014 0.016925268 -4.5520663 0.17875327 -2.263471 -3.187406 1.8915049 -1.9982462 3.5366082 2.876358 -1.6569982 1.7116889 0.72508895 2.334506 0.107614025 0.21143517 -1.377039 -1.0177768 7.339248 3.8742006 -4.729411 -5.9455576 2.5848951 -1.746937 -1.2634907 1.5058258 5.022027 1.8437929 -1.3654964 0.0836007 2.6387277 3.5946696 4.5868735 5.6428623 -1.5769303 -1.3846916 -2.6632419 1.6405487 2.235876 3.0478458 2.2772706 -0.30660564 -3.7301524 -0.26653388 3.4346793 3.8123682 -0.28828737 -3.6785836 0.7846663 0.6406234 0.8263617 1.6330506 -0.26722062 0.9333745 0.51570165 -2.7169309 2.8759465 -0.05026725 -3.9180603 -0.81166285 4.3309727 -1.4499164 -0.77890784 2.965771 -2.657011 3.0985036 -8.340519 -0.51642245 -3.7469542 2.6510031 -3.0938344 3.1386802 -0.49274296 -0.018842049 -4.2060065 -2.1178355 1.7765062 0.3029351 4.7013555 -0.047245607 -2.0973125 0.15006231 1.2099552 -0.9161063 -0.30223852 -1.235633 1.6316216 -0.95394856 -0.20220327 -2.029136 -2.9919524 1.5903642 4.2047834 1.4469104 -0.28971073 3.4863026 -0.35823113 0.0007060766 3.1977823 -4.8141303 -1.4070694 -0.56216735 -0.20723188 -3.7670567 0.11211386 -1.6206754 2.1406834 1.0645342 3.3973634 -0.7896774 3.3626902 -2.59113 -2.964332 0.25799802 3.7222254 1.078476 2.2293558 2.8446767 -1.1343465 -1.4723018 -0.92260885 -1.9116015 -2.033984 0.18176118 -1.359743 -2.1851127 4.245712 -0.8939264 -0.2057562 -0.35264942 2.8972888 0.4565236 5.785071 -1.2865986 3.0759459 -1.9185925 -1.5057358 -5.582813 0.29962447 0.2018334 4.8522744 3.2654731	Dihydrolipoic acid is a thio-fatty acid that is reduced form of lipoic acid. A potent antioxidant shown to directly destroy superoxide, hydroperoxy and hydroxyl radicals; also has neuroprotective and anti-tumour effects. It has a role as a neuroprotective agent, an antioxidant and a human metabolite. It derives from an octanoic acid. It is a conjugate acid of a dihydrolipoate.
92272	-0.27327946 4.8613935 -1.7470956 -3.3614178 -1.4820328 -5.606326 -3.8464892 2.812409 -0.694017 0.8243626 2.4049268 -3.8806517 0.122596666 2.0429327 1.024462 -1.1157475 1.3475037 -0.010172889 -6.1767564 2.579244 -3.3978128 -1.9151235 -0.21883906 -5.279687 -0.52140063 -2.471758 -0.1783552 4.5878806 -2.1278179 -4.469571 -0.03641498 -2.5495315 -0.37039536 3.319399 2.070645 4.0786476 1.2614473 2.5419908 -0.7468528 2.216264 -2.304238 2.4517643 0.53122205 -4.0284 -3.7633429 -1.467505 2.7048614 0.34449184 -1.149169 3.1833117 5.774143 0.4780513 1.2474399 3.1920736 0.17323035 -1.8528912 -0.5586825 -2.9417086 -2.293168 -0.90222496 -0.6366373 -2.5741086 0.7350101 3.9199128 -2.353842 2.865525 2.0348878 1.5016682 0.49025577 1.8442338 -0.022834301 3.544022 -4.2847323 -0.19727203 -2.1587179 -1.1102396 -5.2626543 3.6297588 3.9852583 6.135129 -0.3129205 -1.7298393 0.15739298 2.4904099 -0.22716117 -2.446931 -0.56050473 0.5413713 5.9869986 -1.7992395 -1.3049954 -2.623929 -0.021473587 2.1026409 -0.28717506 1.4532566 1.4734313 -0.5104595 -3.7729466 0.100343 -1.0191076 -1.6603854 -2.8298178 -1.6623935 1.168899 -0.5808884 -1.3672035 -3.1948574 -0.29178283 1.4068813 -0.30547532 -3.6619463 -4.441503 -0.83392537 2.3789945 -0.76418775 1.747558 2.8006763 1.0282997 3.8579788 1.3077607 -0.4409865 -2.9639263 -0.93388957 3.2056623 -4.624115 4.9176636 4.7821536 0.88066876 0.62134767 5.378929 0.064345896 -5.9292536 3.1824417 3.3949044 1.9126513 -2.067306 -1.7099576 4.2962046 4.0820265 -1.8025341 -1.1906841 -2.8763347 1.6041914 6.63354 -7.405014 -1.7242464 2.431659 -3.6402442 1.0593308 3.5097468 -2.927728 -6.969255 2.3494966 0.39031136 -0.6514809 2.8220086 1.047789 3.1377594 -4.553309 -3.0845637 -0.80175453 -2.2522314 -2.09363 2.2677567 -2.819858 7.503439 3.1048458 -4.7530746 -1.2006129 0.73499787 1.6606143 3.4590054 0.52323467 0.91361666 -2.180439 4.7103715 3.371892 -4.798075 -3.2311125 4.788837 -1.0194632 -4.20359 0.49226803 2.5266597 1.0727187 -4.281672 2.6798553 -0.7979863 2.1789846 3.7645411 1.2505242 0.5505239 -2.0899384 -2.6285503 -2.6645863 3.053796 1.8608804 -0.055949464 -0.17022401 -2.6722314 -3.3589883 -0.03950964 4.435854 -0.8162401 0.3258256 3.1154814 -1.0604877 3.928358 2.9368045 -0.8707879 1.5632704 0.25681716 -0.27019078 3.0631382 1.0357459 -2.9298513 -0.016487898 2.9529989 -1.4871056 0.1796822 -1.3281093 -5.3031034 0.3368504 -7.047411 0.6366195 1.3688138 1.5582504 -0.99204797 -0.48439202 2.583273 6.335352 -1.7917374 -2.2040305 0.3585021 0.4107414 0.6375427 -0.41417915 -0.9544715 -0.7616176 -1.0943471 -0.23266315 -0.45959187 0.97669184 0.092889726 -2.9269977 1.7200105 0.96978015 -3.1190984 1.3649107 3.4874134 2.5312047 1.0848752 -1.491734 -2.40626 -0.6605964 2.4140575 -2.8964858 1.453655 -2.106164 0.018193707 -1.7315359 -3.3206112 0.1512939 -2.1844969 -0.823219 -0.2299027 0.5647026 1.261161 0.4696079 1.9699128 -1.6677432 1.4483871 5.726353 5.885745 -1.2599888 1.3745134 1.6422417 -0.6044959 -0.6713693 -4.6205378 -2.4442923 -2.0424461 3.3489227 3.3172438 -0.99645174 2.2965605 -1.3072982 2.380091 -0.032645755 4.453559 0.55632764 4.935395 -3.5089405 0.5789728 -4.4091473 0.48891142 -0.57137656 0.8375093 4.3150425	Monoisobutyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isobutanol. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It derives from an isobutanol.
122356	-0.64843655 1.324941 -0.29645422 -2.0139573 1.8588119 -2.4346085 -0.8915307 2.124006 -1.0176941 1.972944 1.4107407 -1.977329 -0.10618411 -2.225263 -0.84082794 -1.2193927 -0.21936329 -0.5225564 -3.7921119 0.6980746 -2.055806 -2.8000298 -2.0671966 -4.1719174 -0.34407082 1.8723614 1.4154488 2.0497935 -1.1499118 -2.757097 0.3947142 -1.4939103 0.3183564 2.405232 1.3789103 2.1177223 -1.4059778 3.780685 0.295721 2.7021196 -0.73816824 -1.0350041 -0.7033853 -0.27535337 -3.2935374 0.064315245 -0.8019547 1.7296102 -0.48060673 3.0526583 1.1720804 0.5194198 1.5977223 1.9284841 1.8514972 -1.7714884 2.14998 0.24461123 0.2469953 -2.331456 -0.2838932 -0.8086108 3.010743 2.015954 -0.6851108 0.73475695 1.2954564 0.3621467 -0.16027613 0.705219 0.42029157 0.87926155 -3.2786279 1.0785147 -1.1163774 -0.51654613 -1.8623421 0.8539523 1.3544378 1.3374803 -3.5841851 -1.70967 -1.4253472 2.7985528 1.8720748 -1.1666127 0.5741149 0.97878695 3.7773585 -0.91136366 -0.70100653 1.9994361 0.16643822 2.000307 -0.8274497 -0.6410912 0.9765079 -0.7941643 0.88850135 1.8097935 1.7504313 1.5134202 -1.2966782 -0.26471415 -0.9797012 0.06123332 -0.15725029 -0.18030754 0.9190308 3.437352 -2.705492 0.29876396 -2.919358 -0.30246437 1.8410381 -1.8599567 0.31782568 1.6220927 0.57977116 3.2307203 2.1400483 0.86193866 -2.3164809 -0.13892475 0.5464896 -3.7128668 3.3504272 2.8361855 -0.06551204 3.150491 3.5432713 -0.5683679 -2.2372506 3.4059033 2.3940551 -0.7516741 -0.21200734 0.5508379 6.3269873 1.7505909 -1.1097518 -0.6227443 0.34695894 2.8809223 3.4688303 -5.241134 -2.073114 4.5384545 -4.167887 0.57466507 1.2749941 0.5148002 -1.163786 1.8955662 -1.327745 0.5173719 4.171159 2.7416072 4.4988155 -1.2972142 -3.8542633 -0.31474778 -2.6495175 -2.5321689 2.4016235 -1.170893 2.951718 2.7382624 -2.7743032 1.2617527 0.782112 2.2777348 0.7422257 0.145865 -0.011467785 -1.4373497 5.0050974 3.551065 -4.467721 -4.646281 1.2951815 -0.29247746 -1.6306317 0.39540863 2.7453017 1.9766715 -0.477643 -0.18458939 1.2778158 1.6121602 2.5545306 3.1792345 -0.18629678 -0.50854915 -1.1244634 0.95944226 0.61525595 2.0492845 1.6038623 -0.10335178 -2.468226 -1.740871 1.3401198 2.376262 -0.57208925 -1.459961 0.70936346 0.9595926 0.06464327 0.9564728 -0.86731845 0.29346216 1.01239 -2.2448502 0.64259464 1.2291533 -2.3869057 -0.9506059 1.2067455 0.24347964 0.12444732 2.6742983 -1.8187921 2.1356294 -4.088172 0.0693338 -1.7141111 1.3527424 -1.6326834 1.7023532 -1.1805961 0.9063233 -3.1581984 -1.5647492 0.75897765 1.770851 2.5031307 -0.010936398 -0.6068779 0.15668762 0.93269676 1.0965106 1.0796566 -0.11945638 1.3213975 -0.51798797 1.1284524 -0.80311227 -0.99434316 1.628799 3.0805225 0.14296088 0.14025739 0.9550215 -0.9247238 -0.9178587 1.9634887 -3.2443223 -0.2823829 -1.0877041 0.79246646 -2.7646914 -0.81746674 -1.2169306 1.6222351 -0.13543983 1.6948893 0.8455094 3.1608434 -1.3666402 -1.7711927 0.34616533 2.0011222 1.372912 1.7747924 1.0327474 -1.265554 -1.2859725 1.0251714 0.22111201 -1.9012485 -0.6778298 -0.04559852 -0.6806376 3.4949493 -1.0831826 0.7021691 0.92827475 1.8831176 -0.049341723 4.3840113 -0.73277783 2.3712163 -0.14536026 0.48404574 -4.2881427 1.0680202 0.7113372 1.6819018 1.9084396	N-acetylputrescine is an N-monoacetylalkane-alpha,omega-diamine that is the N-monoacetyl derivative of putrescine. It has a role as a metabolite and a mouse metabolite. It is a N-monoacetylalkane-alpha,omega-diamine and a N-substituted putrescine. It is a conjugate base of a N-acetylputrescinium.
56834382	4.685219 5.553359 -3.8732827 -2.3559592 -5.5717688 -3.5405035 -8.553407 -0.27836317 1.1588457 7.7255783 4.7703743 -5.108479 0.14102498 13.693066 3.410912 -1.3615494 8.551443 -1.473171 -7.5966964 5.808859 -5.701399 -8.204581 -8.578137 0.46662736 -5.6429043 1.1740776 -0.40175942 11.393512 -0.9464755 -5.328389 2.176868 -2.711516 -1.2412877 5.5804467 8.340537 0.8813495 0.94066995 3.9255683 -5.2030125 -0.63346404 -2.8158317 3.4288607 10.503231 -4.1871862 0.3996266 -4.9162507 3.193615 -3.557055 -1.9034156 3.9033556 6.986603 -4.9856243 3.9005976 0.09348841 -0.1515663 6.756321 -0.89780647 2.6383774 -1.5820869 0.016155422 6.2547355 -6.426922 -4.3327384 9.31136 -2.4702659 -2.706295 1.8287894 6.7277937 -1.3296312 -0.43151456 -3.2595706 1.7685496 -4.6981497 -3.2392173 4.7603593 -2.6677887 -0.36136672 9.793759 6.098411 7.826666 -0.86288655 -0.33692083 2.3089578 8.075261 2.395246 -6.9845166 3.1156802 -5.321465 12.993935 -6.248406 1.3540798 -0.93969375 -3.1775844 0.26177537 -2.3379552 6.6115794 -2.1348019 3.6085463 -6.269497 -0.9184259 -0.84874916 -10.346852 -6.5116825 0.7339843 6.5388675 1.8153512 -2.4326084 -6.3458357 -3.9780362 3.6699378 -4.260417 -0.014748603 -0.09519808 -1.2016406 7.573769 -2.522468 1.4041926 -1.7091656 4.249082 6.308803 1.8689097 1.8020201 -3.3470132 -0.2455847 7.2354937 -9.454337 8.25685 2.8567734 -2.0825446 6.9611044 4.944675 2.3458395 -10.016502 0.54939616 10.055834 4.022477 2.557671 4.028077 5.946253 7.736078 -3.5791008 -1.6513585 -2.6632736 3.2558937 0.525061 -6.568768 -4.964118 1.7797011 -3.5938044 -0.6439876 -2.6338756 -4.2463093 -10.077083 3.594607 1.3675039 -2.8920815 3.6676779 3.2972698 1.5203136 -4.5653195 -2.2575588 1.0461425 -4.942362 -4.4575686 -3.8203182 -0.75390303 7.0869007 2.4873905 -5.731228 -4.154609 -0.96939 4.7249146 2.146286 0.4172598 -1.5349634 -1.95296 -0.7769359 6.0915575 -1.7105868 3.1036322 0.010259137 3.3395786 -6.8841095 -1.8475746 4.810659 -2.167159 -7.448223 5.6970897 0.22138993 3.0971932 5.5351386 3.5896409 0.8854841 -4.1698337 1.1645805 -0.737279 6.450128 -1.541245 2.0134075 3.6538634 2.9363036 -3.4022183 2.9428172 7.106257 1.806463 3.9877448 4.366635 -3.7732985 4.264174 4.783532 1.5294291 0.57948565 -2.3863149 -3.82417 1.8830329 1.4084818 -0.11311148 -0.50205034 -1.2262715 -0.3812645 3.8346095 -7.0243196 -2.8217947 -1.1589866 -3.0454519 -6.0850644 0.270845 -0.29115108 1.1820906 1.7506261 2.4173942 2.385401 6.374228 -5.033919 3.65617 2.0650153 1.1227163 0.42008907 -0.43855953 -8.607634 -4.373303 -2.7751362 -5.4202704 1.7653549 -3.8491418 -3.1147 -0.5690437 3.4698932 -3.8647356 -6.477132 2.3486814 4.4735327 1.2277645 2.261405 -0.15409288 2.9614444 4.7783437 -2.3134634 3.3384035 -0.5618864 -6.367813 1.5687258 -6.7798157 0.7552857 -7.2038145 -3.5947812 2.03163 -2.0610797 1.8123645 1.111373 2.1557002 -1.9991403 -4.7115965 8.346024 4.7291875 -6.167407 2.4453979 5.0409408 -2.0554 -5.410863 -11.248936 -2.1330085 -3.3930635 6.0460005 3.4021316 -6.1469274 -9.127388 1.9328969 6.3488555 4.022702 1.3280799 -0.4861274 11.139554 -0.92203736 -4.777124 -10.671061 3.3755 -3.12418 -1.0564688 6.374734	Rel-(-)-(1S,4R,10R)-1,4-dihydroxycembra-2E,7E,11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by hydroxy groups at positions 1 and 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a tertiary alcohol.
44602461	-2.1544962 6.350906 -3.027693 -6.4093885 1.4772105 -12.390036 -4.365669 3.4164622 -7.470183 3.873348 6.413178 -7.7601213 1.6351043 1.3819426 2.3193154 -4.599698 2.6095958 -0.06593341 -10.852443 7.0498023 -7.7567377 -8.279847 -1.1321478 -8.072163 -1.1003003 2.0302703 2.3145885 4.384337 -4.535141 -8.499146 -1.8326011 -2.4503152 3.4858356 8.294918 1.5259339 7.180227 0.5599063 3.3131692 -2.5883927 6.7381325 -6.3007617 4.206557 4.505381 -3.4560797 -8.301613 -2.112255 6.80833 -0.4754729 -3.7623684 5.2313566 7.9327865 3.1055093 2.7935653 3.3570905 -0.8090069 2.3780484 -0.12973914 -1.8477854 -3.9154336 -1.9671276 0.2117053 -2.3310924 4.299891 4.646258 -6.804453 3.3580632 2.386021 3.9941983 -3.9812043 2.210626 -1.574671 9.285782 -8.567557 -1.8252444 -3.4330657 -5.456812 -6.461456 3.2566192 4.9098783 11.26141 -1.5227292 -7.104279 -1.6493714 5.318104 2.3289618 -3.741042 2.3605556 0.956164 9.181455 0.18533656 -2.8128676 -6.9701557 -3.8480835 7.6430507 -0.48194766 4.061173 0.30258763 0.9105769 -11.351329 -0.20752636 2.1135795 -5.649607 -5.9794674 -4.5435753 7.6959534 -1.2475406 -3.4481678 -5.920734 -0.93138325 5.2394137 -5.786394 -7.167224 -7.8544564 -2.420682 7.9757333 -6.4602757 8.60797 2.7543852 -0.7242795 8.446896 1.7418957 -2.5321877 -7.980899 -1.9738517 11.852992 -11.131543 10.102191 8.529812 1.0238565 3.9984615 9.262697 1.8303715 -10.269029 6.872059 10.558106 0.99854696 -4.7021847 -5.2809463 9.059013 3.9462469 -3.7383056 -1.5481644 2.2267702 6.7287154 16.68477 -11.848464 -4.0861864 6.34374 -9.631684 1.7276825 9.641641 -6.1083536 -10.525665 3.4604852 -1.86468 -0.54240525 9.368499 2.235336 4.8799973 -12.347362 -5.484561 -2.0461514 -6.8458834 -4.009624 3.3960073 -5.089358 19.687674 6.6834397 -5.8796473 -7.0889287 -3.5575871 2.848976 8.846857 1.1471167 1.8668804 -7.5775013 11.13702 6.7932487 -12.246641 -6.355924 9.6515465 -2.1904216 -8.92153 -0.42033464 7.4492545 1.4388683 -8.115137 2.6948254 1.0981443 1.77408 14.898996 1.337588 2.162659 -6.119583 -5.710393 -1.4381589 8.200689 2.5434299 -0.71649235 -3.0046332 -2.249054 -11.36005 4.8037663 7.4559 -0.82383424 -1.1412702 5.1934867 0.9688557 8.495893 5.2767878 3.3735576 6.3316383 1.6537881 0.66705906 7.9004283 5.1044183 -8.509171 2.7282152 0.9835482 -2.8364005 4.7684984 -7.237798 -8.267273 -2.9624453 -12.485381 -0.79825246 3.2322624 1.7909386 -4.807926 1.9002864 1.8544741 11.06811 -3.7572267 -3.6657448 -1.3658947 2.229573 -0.9563205 -0.46215668 0.5871707 -2.8267052 3.3625882 -2.5169919 -3.401276 0.7657518 -0.8242463 -6.1522927 1.9445595 -0.60959697 -6.6002154 3.4644752 6.985179 9.196684 -1.7552016 1.1188635 -6.4911284 3.8335114 8.644567 -5.9419274 2.8926604 -5.6514225 -3.2259488 -6.4452677 -8.511692 2.4739003 -5.356469 -4.3742394 2.2698114 6.104082 7.1755676 1.0571873 0.59199035 -0.4155029 1.5044206 10.984128 12.462312 -6.075265 1.9450296 5.6334305 -3.4869359 -1.2791395 -8.969329 -7.49655 -3.6309512 8.548787 7.523973 -4.2173414 2.9412847 4.3773656 8.227626 -1.3019052 11.439379 -4.521308 9.870282 -2.5258172 -2.6976395 -11.966489 2.1238508 0.7965007 5.775194 5.49859	Amoxicilloyl-benzylamine is amide formed between amoxicillin and benzylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It contains an amoxicilloyl group.
91826607	0.3401195 3.6617575 -2.4747624 -2.115875 -1.0252124 -2.4742372 -2.3658419 2.7333784 0.2902314 -0.251117 2.3273401 -3.3126597 1.5146828 7.124669 1.7741085 -2.8743258 3.1850746 -0.70033646 -5.7739487 2.9566834 -2.4515667 -2.4647331 -0.23943946 -3.6546507 -0.13930705 -1.3323406 0.4982046 4.388111 -1.7000314 -3.53581 -1.6847452 -1.2976797 2.7660623 3.5095122 1.7501009 4.70123 0.92962354 2.325838 0.0996041 1.4661078 0.4054058 1.853578 1.3745465 -4.4840097 -0.6017841 -0.12701896 4.561506 -1.5186033 0.4528186 1.7867998 4.650154 -1.5865281 1.3239229 4.215876 -0.1875218 -1.599509 -0.7162484 -5.144245 -2.9476461 0.5989543 -0.47464946 0.78094673 -1.1713109 0.20032883 -2.8231735 2.2779963 -1.5678552 3.3450384 -0.38659686 0.1960883 1.6543881 2.0679126 -2.6567605 -3.3082018 -2.436609 -1.4101043 -3.7460823 2.429386 4.842664 5.411321 0.9558286 -3.075786 1.4536319 1.2182467 -1.6927879 -0.6990385 0.055557907 -0.4981828 1.7866433 -1.870659 -2.8544328 -0.6907292 0.056749567 1.5071096 -0.47843158 2.4091394 0.7299731 0.76360226 -3.9667099 0.26320997 -1.3005408 -5.415432 -4.233389 -1.4442954 2.4018383 -0.2857073 1.1007947 -4.3296843 0.64135325 0.062880225 -1.0569289 -1.4526708 -2.810502 -2.0817719 4.65757 -2.5933394 4.1689515 -0.3861298 1.1298106 3.8076346 2.4275796 -0.8700041 -4.121918 -2.7660596 4.212162 -4.510505 4.7296534 0.8482607 0.49070174 1.8522727 4.1535144 0.44685644 -6.315648 1.7238524 4.985449 2.3402545 -0.27530527 -2.3339238 3.838398 6.431699 -1.3580765 -2.424525 -2.3983285 3.2750502 6.243894 -3.3386896 -0.17228177 2.013117 -2.8953843 1.0405176 2.7819269 -0.88205075 -10.441993 0.08632092 -0.23233557 -1.5111847 3.224513 0.48579234 -0.05276756 -5.340298 -1.8893691 1.0394092 -2.6018715 -2.6272151 3.1615796 -3.909894 4.4395127 3.6108503 -2.063985 -0.63478005 -1.7912619 -0.5014536 4.000244 -0.96114707 1.4752095 -2.1882505 2.5829284 2.1583889 0.32897046 0.15890414 5.3864884 -0.37020707 -2.3914237 -0.82298046 1.7836617 -3.040402 -5.992377 2.87154 0.06936119 0.70196414 5.954695 0.95823675 -0.8140111 -1.4903269 -4.5062647 -1.0472255 1.2453401 -2.450047 -0.78482807 -1.6310444 -0.88854057 -4.8360014 1.3115994 2.630929 -0.71680725 1.3515122 1.1914848 -1.9684168 4.839784 2.7231598 -1.4777807 4.8189354 0.720371 1.4753289 4.1537843 -0.26901406 -1.156791 2.0766146 -0.29481065 -1.5665268 0.42369378 -4.3151503 -4.623609 -1.1542237 -5.420936 -1.1305623 4.771374 -2.7353508 0.7756245 -3.774436 1.5742387 5.935087 0.17994767 -2.0537968 -0.8333466 -0.72804403 -0.16008216 -0.6454873 1.4046147 0.35244524 2.3833702 -3.4912057 -2.3668172 -0.73163915 -0.5226118 -2.8306966 3.0753326 2.056316 -1.7435539 1.6659689 1.720622 2.8012893 1.6191 -0.8821901 -2.2834573 0.508237 2.7718391 -3.1671922 1.6222388 -4.5168715 0.2836228 -1.8173597 -3.944792 1.6098233 -5.7912383 1.4100401 -0.94927484 0.116716474 0.05665983 1.6069914 1.7652766 0.21615463 2.3955832 5.771906 3.7199628 -3.801378 3.9748762 3.3207529 -0.08581343 -1.8437024 -4.9765563 -3.8622906 -3.7158918 3.3683887 1.8535552 -3.0468218 1.5029057 0.6003078 3.4822807 -1.2600759 1.8841702 1.316041 4.628051 -3.0434961 0.21263736 -2.9837372 0.06873239 1.2279109 0.4397422 2.3558676	3,4-dimethylindole-2-carboxylate is a monocarboxylic acid anion that is the conjugate base of 3,4-dimethylindole-2-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3,4-dimethylindole-2-carboxylic acid.
13991612	-1.5339854 6.344614 0.9304815 -3.4782455 -5.4547834 -11.189597 -1.1804852 -0.35110632 3.0808706 3.316686 3.7229936 -2.2363863 -2.82707 -0.0872834 0.53213704 0.8311109 3.5672674 -3.2179818 -12.444593 5.359885 -3.2868285 -12.168419 -6.321018 -3.612889 -3.315227 0.9163785 3.8721623 5.886057 -0.5112473 -6.7781057 2.3169992 -5.5276294 -0.66961944 6.337641 7.2919326 3.8824034 -2.9725807 6.157949 -0.41489822 1.9439043 -5.4784617 5.902688 2.4765632 -2.328695 -3.3763456 0.03420317 -0.5626954 4.9356 -4.048897 8.996958 6.9639516 -1.2976139 4.264125 3.5199296 6.133126 2.3727622 0.36227652 8.0936365 -1.3777639 -2.2735274 4.821425 -5.2847557 3.2156558 8.398642 -5.900609 0.22857781 7.0508018 1.0592551 0.9049078 -1.368057 1.1968917 3.9385953 -9.380631 0.46276677 -0.5969149 -1.604701 -7.86252 5.0356584 2.667292 4.0315037 -7.772455 -5.091096 -2.223807 4.743492 5.0559607 -5.9586797 3.8949602 1.9960155 8.235943 -0.5997313 -0.056604907 -1.2621415 -0.3699623 4.868629 -1.994724 4.593413 5.0400367 -0.2037768 -2.7581956 -2.5135596 6.5877805 -2.3925996 -7.843599 -3.999317 3.3287106 -0.850466 -5.4811907 0.8849611 -1.1761974 5.886838 -3.6582553 -1.1317053 -2.138961 -0.5474045 8.872261 -4.477806 -2.687538 5.33086 4.897543 4.952731 0.8702411 2.2500067 -4.662289 -1.6885524 5.02123 -8.043121 8.079609 9.6257305 -5.0453677 6.284736 1.365341 5.74511 -12.383057 8.61805 12.512576 -0.6189607 0.010144199 0.23524554 15.555666 6.7041984 -2.5660553 -2.4148386 -1.6440473 4.5790477 9.78692 -11.89999 -4.2803984 8.244643 -4.484314 -0.34494394 -0.5186017 3.5627215 -8.842873 3.7807932 3.9736307 1.5784707 10.471365 6.710189 10.403357 -4.3655934 -11.181673 -1.123262 -5.2235622 -2.9114347 0.723371 -2.5444891 14.0875845 4.7596684 -9.093035 1.1567801 3.732582 7.301406 5.235277 -0.3593192 -3.5051415 0.1617486 13.02159 12.093256 -4.4923563 -3.9773788 -3.384689 -2.0048478 -9.182597 4.3214397 1.7493798 1.2129717 -1.7873428 0.47844064 3.1525042 1.4700288 5.984499 5.5331836 3.9803739 -0.8358624 2.7970998 3.1440268 7.1407294 2.7096963 2.2284117 0.6954259 -1.966748 1.4972389 3.0226 7.3149757 2.2635705 -0.6258255 3.5493448 -0.20600201 2.4647539 3.7372603 4.1679063 -1.7029597 -1.8585943 -1.71457 1.7507987 4.640337 -3.3071532 -1.969266 5.4345036 0.943145 0.5701886 3.013247 -3.8658707 6.6598167 -7.8180256 -1.8050028 -3.9195745 6.528763 -2.5328286 5.776254 1.1665006 2.533625 -1.7070179 -1.0806048 2.3598356 -0.43397838 3.1312613 0.41761112 -8.494891 -7.212185 0.7410763 2.2955532 -1.5558686 -1.6034029 4.3520703 -2.041785 -1.1613023 -0.7142348 -3.5396948 -0.46425837 5.965975 1.6938514 -2.4263115 4.8242645 0.57927424 1.4434034 2.396618 -4.1239157 -0.81637216 2.039362 -1.6112546 -4.6524086 0.18453333 -1.186752 0.08377008 -0.6606579 3.4306934 1.9374568 6.8889723 -4.8822775 1.5793025 -0.017682143 -1.7035072 3.517756 7.3608584 6.882206 -3.270476 -3.1454415 1.5757747 3.179991 -3.6155546 1.814625 2.5413618 1.7625346 5.9153504 -4.0639358 -3.536572 0.4119381 6.9379907 2.209324 8.362944 -7.002009 12.548846 -4.9062138 -1.3299401 -12.9013195 -2.019477 -2.367061 6.3484764 4.8442054	N-acetyl-9-O-acetyl-alpha-neuraminic acid is a member of the class of N-acetylneuraminic acids that is alpha-neuraminic acid which has acetylated on N-5 and O-9. It derives from an alpha-neuraminic acid.
52923832	7.3933125 11.138059 4.846729 -13.641415 7.8514795 -9.93738 -6.3928494 10.562515 -11.949064 8.787243 17.781078 -16.164156 4.455217 -0.28971377 -1.367783 -9.833579 -2.4634886 12.695008 -23.785437 0.3351861 -10.054369 -8.514675 -0.26191288 -24.361715 -9.930241 16.333042 -0.7558267 22.361933 -12.979245 -13.550851 1.0825598 -10.755042 -4.6812034 11.185842 18.980736 13.883504 -8.565298 32.02913 -4.2396235 12.551239 -5.3540277 -19.159014 -4.7288976 -7.1711698 -22.877626 2.3329158 -0.38832757 3.5745354 -1.5780575 9.495275 18.37115 5.923365 15.051451 8.605302 12.242457 -17.52252 1.6756362 -2.9968152 -1.8028324 -9.803746 -2.266415 -22.901741 3.497051 26.899 12.076651 2.9380164 0.40918607 -5.293266 10.641631 -8.657541 0.22346264 -2.348632 -10.829807 13.0921755 -2.8838878 5.311552 -7.2802243 14.288003 4.7609215 5.843436 -12.827853 -1.9921024 1.1634282 14.22716 2.5878797 -0.769468 9.066731 7.3608685 28.087831 -12.930517 2.5077934 11.982013 15.586087 -5.5596647 -3.3472319 -0.8324498 7.0197334 -1.0695872 13.448772 16.111485 12.755704 10.346215 -9.148037 -1.4367735 -22.19116 10.21808 4.5987716 -2.1773913 10.267235 23.354958 -13.565379 8.7716675 -21.75253 -4.1431475 6.281456 5.455016 -7.1349883 8.081932 13.291645 19.229902 28.668568 5.1811256 -13.754416 0.2531489 11.209499 -41.33499 21.375536 27.708149 1.2303876 19.095848 24.594166 -17.439669 -10.117111 10.193611 16.359602 -3.243579 11.098307 5.499888 29.511272 2.6054628 -14.118261 3.3015013 1.5569383 9.097133 25.913418 -32.656574 -7.541028 27.117914 -19.83882 1.8430265 7.614517 0.61456305 -18.9444 4.7012653 -11.768767 10.169401 9.474775 24.565905 33.928673 -3.1629841 -20.699703 8.616936 -14.000834 -15.683052 20.164434 0.69433886 10.653082 22.162212 -10.936569 17.144817 13.149576 21.64935 -1.8912435 3.0438294 -4.636338 -1.5540416 33.81318 9.123227 -22.67107 -25.51379 1.9986099 5.4468455 -10.508386 -3.162802 15.658834 9.526935 -6.7497296 2.3526795 10.044127 17.02518 7.349749 30.05995 -4.5679 -2.9369583 -0.15677223 3.0862446 2.8724482 13.915424 9.523227 4.834124 -15.350247 -1.9420058 7.1594357 5.817067 8.413335 -12.293263 1.1088965 -2.2298486 2.2679472 2.7588634 -11.769059 -2.6321228 9.614505 -19.545042 -2.0327241 -1.405168 -10.158634 -1.3087667 21.523643 -7.35233 -7.8457975 14.368064 -12.171292 8.098284 -38.1416 2.2728977 -13.207815 -1.778633 -10.158856 13.6498 5.284512 7.3531156 -10.178322 -12.468706 4.750528 1.2832835 26.124748 -1.5338835 -12.518645 -0.52884483 -1.589465 -4.202107 8.117468 -8.028199 7.7328124 7.743692 3.4673684 -3.456026 -6.5285306 18.411148 10.944905 1.3154062 0.8263292 2.513512 4.119788 -5.6676393 12.887467 -16.419182 -14.915697 -10.554091 6.9492803 -11.469845 -1.8956852 -11.7412 17.437302 -0.4360606 3.3124628 -13.490419 16.204437 -7.337344 -12.086829 -6.221512 5.932544 3.2885997 4.7505054 26.95808 -7.097033 -11.369406 16.230835 -9.523917 -7.7866297 -2.9707654 -10.583004 -3.6269226 18.66495 9.826131 6.199129 -6.1021547 12.264391 10.786832 17.066294 7.2658334 13.147275 -3.274202 12.819096 -14.363366 5.473073 4.406568 7.610092 11.620702	1-icosyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as icosyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a human xenobiotic metabolite. It is a phosphatidylcholine O-38:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.
51349161	-2.6280065 7.9528103 -0.4551777 -12.553024 -0.40221554 -15.728773 -3.9561589 5.118296 -9.04981 1.3323529 8.470466 -12.085351 2.0438743 1.6645613 1.0430157 -5.8106146 -0.20941007 -0.6024176 -13.780811 8.045613 -12.966248 -7.6150465 -2.3691874 -11.932902 -2.7784832 0.7050284 4.612292 7.8669 -6.0092545 -9.861431 -0.664981 -5.872164 2.2390332 7.5653057 1.7774848 8.536715 1.5025123 4.9575615 0.31320915 11.547674 -5.296899 2.142363 -0.018468827 -4.0902934 -12.736773 -3.3764486 6.4342775 0.9667927 -4.417462 9.926037 11.411762 5.577043 0.43798792 7.096238 3.620961 -0.79481053 3.1522102 -1.4750812 -3.4075255 -2.2880297 -2.4200435 -5.089734 7.8624096 5.77647 -8.25676 7.399824 5.37644 3.135667 -1.0061523 3.2933366 0.27147177 9.938311 -9.390507 0.7598436 -5.782612 -1.6470811 -7.65118 2.6292803 3.7349308 12.631825 -7.380334 -7.0820055 -2.273767 6.1812453 4.8127737 -5.9906597 1.6487186 3.8074238 10.561535 -0.46738446 -1.4823904 -5.7913613 -2.8838973 6.2854123 -0.6531272 3.2844567 0.48023576 0.12912376 -12.791699 1.734622 1.6824888 -0.24240647 -7.8822126 -8.068302 3.7903166 -4.193875 -4.23925 -2.8386548 -0.42575136 6.32405 -8.182823 -10.881329 -10.684997 0.38733295 5.1057463 -5.201395 7.506442 7.464052 2.9343073 9.182146 2.26474 -1.554849 -9.2544 -1.8531805 11.51018 -11.60901 12.669671 16.800613 -0.07122443 0.9242412 15.573295 2.7613175 -12.285759 7.5120816 10.458838 -0.16333282 -6.5849915 -5.528464 14.24206 0.49609256 -3.1012301 -3.3676884 1.8284248 9.609181 18.008923 -16.811966 -1.9621162 4.5777864 -10.565524 1.1773009 10.046395 -6.690448 -14.202963 4.834902 -2.6698155 0.36496523 9.293064 3.8122275 7.359668 -9.567901 -10.369407 -0.39975262 -4.9136147 -10.095227 5.5722256 -9.7769 21.15835 5.5926986 -5.8547363 -2.6553226 -4.173247 6.0070734 7.712472 1.522584 0.96720433 -7.274211 17.728241 9.434921 -17.393267 -14.954097 13.878357 -3.4266279 -10.536963 4.149266 10.192088 5.0769334 -8.874841 3.821928 2.9745586 7.0804777 14.603018 5.501809 3.6885736 -9.299498 -6.281661 -0.53408116 6.4870996 4.1568394 1.5631999 -4.112473 -5.8496203 -11.481042 2.6286619 6.679439 -0.9084304 -2.0641062 7.6757965 2.4020538 11.014776 6.9861207 2.6397283 5.423059 2.1507313 0.8273765 6.3460484 5.5114927 -11.892612 2.2513742 4.6857767 -1.9355857 1.3766972 -3.0730374 -10.014599 1.581226 -15.341656 2.4742405 2.1059823 2.1675646 -8.524669 3.8320627 2.428656 10.9384575 -7.2305455 -5.506061 1.519851 2.9989445 1.9314874 0.17944251 -0.6608416 0.59875786 3.967782 -1.105118 -2.0574534 -1.1883823 2.556912 -7.6475773 -0.19212306 -1.8768413 -9.4948225 4.0588617 9.092364 9.552863 0.070577025 3.8042538 -8.168163 0.44446003 11.734116 -5.4526033 3.4724545 -4.2532783 0.4962352 -8.833546 -6.093711 3.374322 -3.8891015 0.3905972 3.0074687 5.210423 7.391671 -1.2637217 -0.8289441 -0.9750085 3.1097214 11.551048 16.10022 -6.8311024 1.0277227 5.923794 -4.425416 -1.7730591 -11.544938 -4.981536 -4.035999 10.554824 10.880609 -1.9779922 5.318909 1.9196237 7.870532 -3.307035 13.994053 -1.310844 10.078175 -7.7911434 -2.4642005 -10.208442 1.6509509 -0.4978563 5.607285 5.7404327	Asp-Phe-Val-Tyr is a tetrapeptide composed of L-aspartic acid, L-phenylalanine, L-valine, and L-tyrosine units joined in sequence. It derives from a L-aspartic acid, a L-phenylalanine, a L-valine and a L-tyrosine.
70680375	3.5666058 8.4575615 3.2001188 -16.094614 1.8402476 -11.997887 -4.835196 10.168175 -11.145759 5.9618382 10.944971 -17.56904 1.0308237 -4.8862004 -3.2662954 -6.787458 -4.156974 8.287294 -18.853798 0.024187408 -12.8414345 -8.124802 -1.261358 -24.766945 -6.3440485 14.323956 3.4822745 16.358004 -10.90508 -9.432828 3.984014 -10.002056 -3.3026035 11.405342 14.706483 12.406656 -9.906359 23.791878 -6.8955812 14.124456 -3.3517678 -17.96237 -2.0614893 -3.596753 -19.424858 -0.9918879 -4.804594 7.2467465 -1.8399004 14.485521 13.458749 7.9029164 10.766641 10.03789 9.385395 -13.193833 4.7497587 0.09170115 1.3536136 -7.474753 -4.3816414 -21.633993 5.3935843 23.581429 9.786296 1.7705353 1.3689504 -1.3391664 3.7689595 -5.1509323 -0.59717464 -1.1121922 -9.71934 9.961052 -5.4537735 1.5214076 -3.5094333 10.581066 3.2385385 4.607851 -14.944348 -2.291721 1.2284013 14.046465 5.2832017 -3.2185717 7.073475 5.793119 24.769892 -10.117267 4.151335 9.629577 9.118907 -3.0787292 1.8659663 0.56721556 0.23420364 1.6701887 6.4082437 15.443735 10.963406 8.896222 -9.744369 -3.0219445 -13.395997 8.003383 -0.49293643 6.9734654 6.5908375 16.484228 -10.892102 7.1922097 -15.924518 -3.3450227 3.223832 -3.7111795 -4.7538567 9.379231 11.661078 19.86637 21.645102 9.063181 -13.27972 0.80701196 7.645217 -27.747875 14.440043 22.648722 0.065660834 10.004009 23.42483 -11.873354 -8.650167 7.981245 13.083668 -7.158846 6.858853 4.398838 26.513674 -2.8741674 -13.46577 1.474834 2.708717 11.044397 21.185793 -30.002665 -9.571811 19.441925 -16.25008 1.1929907 5.097679 -1.9040958 -13.9180355 7.830918 -8.838759 4.953494 9.830052 19.43346 26.4046 -1.4280581 -17.17115 4.83512 -9.693753 -15.373619 13.88841 3.208459 12.569315 15.484097 -7.6945176 12.642569 4.4868493 19.342 -3.076623 0.5950268 -6.1475387 -2.9510496 26.788658 13.050214 -25.99549 -28.355001 2.61505 2.503404 -10.097329 4.024851 14.280551 9.234219 -3.6596658 0.9398109 11.8371315 19.185553 5.980289 24.107275 -6.0018616 -3.651875 -0.009384781 3.3301227 2.4387238 12.816179 10.196069 2.4355097 -10.148925 -1.206277 6.715258 6.600736 4.547375 -14.875972 1.7411649 -0.06434706 2.6500602 0.6005992 -4.999781 -2.4535866 8.386922 -16.456728 -1.1004283 -0.14943612 -12.977982 -2.4465 15.725505 -7.7960777 -6.4634705 10.77053 -8.202815 8.672142 -33.71911 4.086118 -10.70233 1.7258909 -13.708927 17.302828 0.25285935 4.058693 -10.931853 -7.9826393 3.9119105 -1.9675001 19.09166 0.79749715 -9.286188 0.7691467 -2.9669387 -5.604216 7.4015617 -5.7296677 9.271857 8.323482 1.7979321 -5.9731627 -9.0282955 14.729111 12.084296 -0.40920198 -1.7522941 7.132178 2.141129 -7.5875936 11.950726 -12.753943 -12.271002 -5.21756 3.597058 -10.559223 -2.0088499 -7.1591516 10.199886 1.2758697 4.2430043 -9.963944 15.366554 -7.253905 -8.472689 -8.645944 -1.1767765 3.9296136 4.3308506 20.75472 -6.4508834 -5.7404075 13.195793 -8.128316 -11.359612 -0.01906777 -5.851933 -1.1914141 18.895332 7.782325 0.40456873 0.21753722 13.35512 11.366766 15.577958 4.8289943 12.481434 -3.8993866 4.159009 -15.149668 8.416746 -0.58248115 8.157077 8.652183	N-(2-hydroxypentacosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
6918845	-1.7051072 13.790066 -12.6367855 0.60334307 -0.31463823 -8.431071 -15.045602 4.4510403 -11.981682 9.94063 3.8953784 -18.633852 -0.47941145 7.600191 -4.168723 -0.79822546 10.353258 7.1531453 -17.50078 7.9923697 -13.329034 -4.2070236 -11.387527 -15.021096 -6.088937 6.6820636 1.1419233 20.312431 -9.924605 -10.183303 -2.4495373 -2.730481 5.264241 11.239008 10.331931 1.5346655 -4.752777 0.80386716 -4.217184 3.5192542 -6.446066 2.4591155 4.497217 -0.7093622 -13.224434 -8.166128 7.984186 1.0358471 -4.0487657 7.7363873 9.320911 -0.36748606 4.8616295 5.434177 -3.6317508 -1.2376068 -2.1936452 -2.609232 -9.824167 -2.7367299 2.762505 -1.4332659 0.721747 10.85891 -3.4647624 3.4602714 4.197471 10.620574 2.710607 -0.96417093 -2.1922252 11.245047 -10.303542 -6.47081 3.8392744 -10.098495 -9.490102 20.307571 14.030138 18.954216 -3.153621 -14.004626 -0.6578319 17.95291 1.6226674 -5.8437715 10.43995 -5.102267 26.2786 -12.880938 0.7143333 -6.3636937 -3.1863968 7.0298715 -10.065165 12.059236 -4.797772 -4.4820995 -11.167807 0.50628763 -3.8345084 -9.242947 -22.127985 -4.886079 20.461473 0.8924616 1.4385681 -11.947531 -4.649431 20.638565 -8.698405 -8.910619 -11.359988 -0.18454169 21.28978 -12.97032 10.401246 1.2236356 10.118319 18.51402 2.371411 -2.4038076 -19.876444 -5.607509 20.134907 -21.059193 24.654018 12.939664 5.5216613 17.369452 21.18924 -6.44628 -20.232119 16.259193 23.499039 1.8325301 7.1627903 -4.172259 12.045793 16.858646 -4.239393 -6.4385977 3.9545298 18.645565 20.822115 -7.217882 -8.1479645 18.097008 -15.088384 2.8764343 9.1090145 -1.6236241 -26.067106 -0.11320485 -1.3387014 -5.855283 20.366978 4.5881577 13.55164 -17.893587 -13.460495 2.482453 -25.427368 -10.223382 4.8159566 -15.02622 25.744593 13.134594 -7.880049 -12.48245 -11.904923 3.4873614 15.521547 -7.211161 1.6153557 -10.74548 4.381288 14.6676 -14.823112 -1.7766739 11.638325 -0.10848795 -12.025802 -6.32124 17.36087 -6.319276 -2.937923 6.4451504 5.5087657 3.1368365 23.1185 9.732608 8.073707 -6.8049917 -16.097397 7.672998 6.4174247 3.4058452 0.89718646 0.7392688 1.0995455 -21.554787 9.413085 14.007535 4.246755 6.826511 5.653686 -4.3763022 3.5541446 11.398895 5.0826106 8.870318 7.327482 -2.7795017 17.607487 4.8476295 -3.8208869 -7.304875 -7.296624 -2.534736 13.910624 -20.698645 -11.569183 -6.506168 -21.537441 -6.0422626 2.7786777 -11.539703 -7.9815907 -0.69890696 -7.8731728 4.2501826 4.384078 -1.2229018 -1.7644368 4.1239305 6.425132 1.5396615 6.7178745 -4.7692003 1.8199531 -16.642944 -11.930603 2.0612752 -6.1911273 -9.724492 8.704775 2.0288541 -5.02557 7.223207 20.298124 10.106769 0.32022184 5.520458 -12.843229 12.626042 15.66462 -22.016634 -1.2916402 -13.097493 -8.161196 -9.312524 -18.934443 2.393294 -15.124954 -4.0526 -2.7357042 2.8159394 13.026811 9.701408 -2.2219703 -5.9646883 -1.9696418 15.931441 18.491234 -11.467637 0.6169939 0.29627192 -6.7959967 -13.866507 -23.129515 -18.457928 -13.629733 6.7489586 13.297574 -15.94261 -1.2665728 -2.4055693 18.295109 -0.8410692 4.0143332 -7.5322676 21.24143 -1.8812995 4.2544518 -14.158037 10.377531 -3.427324 -1.7743481 14.123605	PMX-205 is a homodetic cyclic peptide resulting from the formal condensation of the carboxy group of N(2)-(3-phenylpropanoyl)-L-ornithyl-L-prolyl-3-cyclohexyl-D-alanyl-L-tryptophyl-L-arginine with the 5-amino group of the N(2)-acylornithyl residue. It has a role as an antagonist, an anti-inflammatory agent and a C5a receptor antagonist. It is an azamacrocycle and a homodetic cyclic peptide.
7515	-1.4320388 2.1342611 -0.8182943 -1.5891223 1.3476186 -2.4160006 -3.1591144 1.2134867 -3.0293329 0.8918489 1.8927201 -0.482495 0.9644753 1.0141679 1.8145581 -1.1987878 0.4641412 -0.31696442 -2.8520727 1.8204691 -2.0104463 -0.40488473 -0.3240995 -2.1747193 0.18562724 -0.9853612 -0.043311015 1.5469244 -0.3052859 -3.0315304 -0.5128343 -0.788854 0.37594822 1.2693187 -0.23132381 2.6807375 1.5683829 1.2859707 0.26411948 -0.23070121 -1.5341783 1.7117532 1.085281 -0.90311706 -1.2426536 -1.4904096 3.1640654 -1.2944565 -0.75464606 1.7698786 3.3967438 0.12838157 1.476384 0.54998183 -1.2267799 -1.1013887 -0.02292633 -1.2062817 -2.8051472 0.23691715 0.96417 0.8480199 1.002319 0.80610263 -0.60594076 1.9786694 -0.7917388 -0.2777145 -1.2635646 0.7782744 -0.5597463 1.8777331 -1.8556353 0.9899696 -1.1192379 0.2885731 -1.4226031 1.3846786 1.2179798 2.8086755 0.65627027 -0.7654743 0.3278831 1.0440555 -1.4038339 -1.5996196 1.0452222 -2.0413015 2.7388747 0.4029538 -0.8648784 -2.8164845 -0.11732956 1.7725586 1.0993937 0.88002074 -0.48837164 -0.1490503 -2.9397113 -0.013882861 -1.6985124 -1.005958 -1.3847883 -0.9842318 1.0616618 0.2936297 0.09100635 -2.5765355 0.6876376 0.59005624 -1.4407554 -2.7147686 -2.3796544 -1.2821027 1.9808805 -2.142795 2.0487387 1.5225518 -0.56779647 2.090947 0.054996863 -0.6511387 -1.1523606 -0.47417516 3.9147255 -2.7689567 1.6559501 1.6882004 0.6403751 0.53208923 2.4957824 0.26854056 -2.9015458 1.6479846 1.2169268 0.7836096 -2.3189363 -3.214335 0.09675515 1.8110106 -0.47706214 -0.39365715 0.18517928 1.2358427 4.09894 -2.7038352 -0.4918583 0.7112262 -2.6065714 0.77456814 3.9575155 -2.8140829 -4.7261715 1.7777073 -0.07189825 -1.1789342 0.4846492 -1.0557879 0.6055225 -3.7546935 -0.5662944 -0.9544315 -2.419563 -0.79023015 2.2511308 -0.3529446 4.0899467 2.1228325 -1.5630898 -2.0830495 -0.4144525 -1.5677147 2.7383206 0.0084280465 2.1572344 -2.079975 1.7881819 0.22354642 -3.6512253 -0.8013417 3.7185123 -0.09845013 -1.3650655 0.5011752 1.5773584 0.63843024 -3.0714865 1.0425607 -1.5216924 0.10972363 3.1408014 -1.7621776 -0.8816899 -1.5527704 -1.6468344 -1.3784624 1.4463015 0.23417044 0.13365969 -0.21050572 0.72476584 -4.305896 0.8999322 1.6073998 -0.445951 0.345718 0.81575453 -0.517086 2.5766654 1.4228872 -0.6370694 3.4791145 0.48046643 0.9502126 2.135225 0.5962259 -1.6953799 1.3900048 -0.679378 -1.3584371 1.432158 -3.5976083 -2.6008112 -1.6543213 -2.653024 0.81599486 3.3002052 -0.58118147 0.39636 -0.5925799 -0.57605106 3.5540662 0.62804484 -0.73502856 -0.81028557 -0.038951956 -2.100159 -0.02562204 1.0995488 -0.57196355 0.06502939 -0.9124952 -0.45075086 -0.40463105 -0.78741324 -0.97844756 1.2582875 -0.78968406 -2.1911664 1.8024641 0.31393653 2.8526375 2.632629 -0.8337923 -2.1516585 -0.0069236867 1.6401875 -1.5774474 0.11298649 -2.2182631 -0.7943058 -0.13333234 -2.782063 0.83912313 -2.6836123 -0.5503828 -1.1683816 1.1894249 0.70601135 2.5261142 1.1817155 -1.0016266 1.3083081 2.697181 3.6016593 -2.864713 1.6036777 2.700875 0.867105 0.15258697 -3.1355393 -3.3350809 -1.7323242 3.5085127 1.822933 -0.39934278 2.3488677 -0.52913624 1.6637855 -0.9007663 1.5883509 0.65950215 2.430326 -0.9668422 0.65893126 -1.9053475 -0.0016560033 0.7062671 -0.4231053 1.7648243	N-methylaniline is a methylaniline that is aniline carrying a methyl substituent at the nitrogen atom. It is a phenylalkylamine, a secondary amine and a methylaniline. It derives from an aniline.
16719221	-3.1560953 7.111523 -4.3758464 -5.2454243 2.8251197 -6.94577 -11.160172 7.679657 -1.0701011 2.8056462 9.538949 -10.9398775 0.13144884 15.314381 7.007623 -5.2198396 4.6629543 -0.73424786 -17.162579 7.025972 -11.264413 -5.156512 -2.891774 -8.44382 -2.807191 -1.5609747 -0.40169093 10.084577 -4.969282 -5.533451 0.47837704 0.73184663 6.449692 7.868626 1.599156 7.9112945 4.7038717 5.4880023 1.5535691 -3.614908 -1.662057 2.4602375 0.13659531 -7.22561 -4.196793 -5.5525575 11.627953 -6.0267315 1.1712161 7.228672 8.188834 0.89551497 8.239429 8.166684 -1.3568918 0.09357904 -3.0471485 -6.3325562 -7.4299054 -2.9459121 0.2622395 -1.046456 0.4013256 1.8487098 -4.5596094 1.985178 0.21727736 2.8404453 0.030087173 5.8006997 0.30118036 0.04735802 -5.8332167 -0.6234984 -5.824545 -0.8160596 -8.154783 11.972938 11.82564 12.065995 2.9773932 -5.034985 3.6994257 2.2410667 -2.1186135 -1.0313311 0.70992744 -1.842644 12.650498 -4.209159 -6.9664664 -9.342273 -0.16630468 0.15963382 0.60944986 1.8427442 3.645308 -0.10561354 -6.1686563 1.9949787 -4.0563765 -6.848969 -9.509732 -3.424788 4.639427 2.3383777 2.738421 -5.7521954 2.1284423 2.865154 -8.863316 -2.6450617 -6.03747 -5.285578 7.162697 -6.985982 4.147933 3.7004952 3.8085008 11.379225 7.9788437 -3.5085862 -10.921125 -4.797485 12.763339 -9.486195 15.16736 3.8200984 -1.4374323 5.668308 9.551544 0.86039424 -11.193264 6.8370504 14.325659 3.8938754 -2.0182855 -8.554621 5.700735 12.262086 -3.5296028 -1.9506935 -1.4553366 8.729007 12.664198 -11.761662 -3.565214 4.6979184 -13.342905 -0.12475703 12.381853 -5.5563774 -16.291576 2.6636047 -3.0732925 -3.882015 7.75808 2.2121189 3.665196 -11.506656 -1.9504797 -0.69804114 -8.84612 -4.283746 9.252743 -6.3928814 13.627335 5.7043424 -3.297836 -4.9565315 0.1117611 -2.3804092 13.076227 -3.4831414 4.087263 -5.5035057 5.716822 -1.0314655 -4.526797 1.0181562 8.47998 0.52855235 -4.06339 -3.677455 8.253496 1.0432649 -7.8438625 5.781085 -0.3052264 -0.39875346 15.23156 -1.0170361 -1.6661272 -2.7948174 -4.8803763 -6.3509774 0.4908726 -3.3222475 -1.7772254 -2.8923795 1.649777 -12.754103 4.2889814 7.3330035 -3.3981907 5.64455 -1.4154348 -2.5316541 11.605956 5.9214125 -5.248612 11.799544 5.772823 7.125975 6.602086 5.707 -1.957323 6.6162295 -5.457199 -3.0093863 2.225555 -16.89297 -12.790515 -3.7822273 -8.913718 -1.4952422 13.632273 -6.0697236 6.10239 -6.3431644 -0.6444021 15.4577 3.626147 -6.1153436 -2.0176694 2.9847903 -0.24871846 1.6481048 2.7810209 0.39901432 2.719618 -9.328091 -7.089119 -0.39849016 1.3501248 -1.1456656 9.964314 0.6398326 -7.2163787 -0.076545864 2.518444 6.7881074 10.817266 -3.1022675 -10.0220375 0.16698244 7.1380596 -9.741659 1.616575 -10.607651 -1.0168726 -5.1248145 -5.808714 9.629383 -9.330601 -0.6288694 -3.8396862 2.9594119 0.7383019 7.9733195 5.6265526 -2.4374638 5.7770243 12.421025 19.094849 -8.129549 6.0331664 6.281183 1.9831643 -0.928 -11.413196 -9.649447 -7.4389424 10.983738 8.578226 -5.7698407 5.8836813 -2.054267 7.1838846 -3.7806349 7.107259 2.2305112 9.781511 -5.3509474 2.8317964 -7.381932 0.86890376 4.8900332 0.19659695 4.7981553	CH5126766 is a member of the class of coumarins that is 4-methyl-7-[(pyrimidin-2-yl)oxy]coumarin carring an additional [2-[(methylaminosulfonyl)amino]-3-fluoropyridin-4-yl]methyl substituent at position 3. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is an aryloxypyrimidine, a member of coumarins, a member of pyridines, an organofluorine compound and a member of sulfamides.
200149	5.0165644 5.8337474 -3.5356114 -1.854524 -4.760026 -6.370647 -5.983478 -0.9300962 2.322964 8.953819 6.9305773 -6.218842 -0.8320605 11.147255 2.7422543 0.9339005 10.588389 -2.2924256 -9.718649 6.432136 -5.426364 -9.524984 -8.726229 -0.6995768 -8.307306 1.5168648 0.604872 14.338918 -0.08839806 -5.852004 0.34428778 2.328593 -0.8824524 5.6956143 9.561187 0.6552479 -1.2309388 4.2310696 -3.5394268 0.41088337 -5.0341935 3.4557576 10.647986 -1.5757477 -0.4285724 -3.0184422 2.611845 -2.7871296 -2.5642414 5.1903415 5.9932156 -5.3465476 4.729918 -0.68732595 3.5058198 6.1175857 -0.04540088 4.99875 -1.7996366 0.4470746 5.924918 -4.8499103 -4.1711154 8.697382 -4.325621 -1.2402536 2.64757 5.0858254 2.2687516 -3.4039094 -3.3947036 2.282945 -5.998374 -0.18370722 5.082234 -5.870089 -3.6230154 8.612229 4.691325 4.03857 -3.4699082 -3.1862779 -0.7955949 7.304774 2.1866446 -6.621435 4.681239 -4.13729 11.644532 -5.2077947 3.9100351 -1.1631002 -3.0505195 3.3306174 -3.3958304 5.1347995 0.15562055 0.36840728 -3.824158 -3.3146281 0.34472975 -9.953878 -9.060211 -0.20746659 6.1812572 3.5731478 -7.1002183 -8.758006 -5.4366074 8.137434 -9.211834 2.7502046 4.5010104 -0.3476649 7.281235 -5.809889 -0.63234884 -0.57602835 5.3421407 6.695485 2.7651575 2.6389072 -3.8738234 -3.9615066 7.4250007 -9.918193 9.588662 4.0835447 -4.0897903 8.585325 3.492356 2.7593167 -9.643075 1.8200163 8.528608 3.9416063 5.9820356 3.5601144 8.447995 8.674683 -5.5363064 0.38924265 -0.007123351 5.142427 0.92627954 -5.069685 -5.6668916 4.316153 -4.3491673 -0.08320144 -3.1899626 -2.0492394 -7.0321684 1.39585 4.6763678 -2.5718412 6.5683584 3.6222045 5.338595 -3.6754465 -6.107413 3.0786421 -7.2200503 -3.7102 -10.378494 -2.745414 7.75577 1.8561697 -6.464458 -3.140238 -0.42193502 3.6631594 1.9984214 1.6938426 -1.8869593 -3.4317598 0.46876517 8.697585 -1.3628339 4.195347 -2.5777478 5.820996 -8.516369 -0.73979855 4.489684 -0.6462503 -3.8266883 0.9360647 1.8162278 1.7953851 7.749302 5.866918 6.0960784 -5.9472766 1.6938705 1.7932584 7.3050833 -0.59396553 1.3506683 2.7950168 2.7235632 -0.8488008 5.024688 6.654023 4.311166 6.354408 3.5539231 -0.672596 2.3663151 6.439478 0.23494883 0.22884774 -4.078848 -4.9926343 3.049261 2.662757 0.39438093 -4.081458 -1.4358405 1.4375235 4.7521634 -5.40329 -4.125214 0.80310833 0.81124043 -6.9657125 -1.3507388 0.8907172 0.3262445 3.4578054 -0.44386107 -0.017644837 4.8321466 -2.8623588 2.0223308 4.47824 3.0618107 -0.09470488 -0.6810945 -8.406463 -5.4117513 -1.3148876 -4.7451653 2.3947973 -6.0322003 -2.8533547 0.49988407 5.242136 -1.9077524 -5.171337 2.9371738 1.1437621 -2.9343216 2.3129983 -0.45093697 7.147906 5.117423 -3.4405107 2.2984607 1.7181909 -6.9064045 0.94476545 -5.052271 0.6117803 -6.705386 -3.815676 1.3172382 -1.9958503 3.9600046 -1.1940265 -1.8002837 -0.458202 -3.3673236 7.6307435 7.037848 -2.418504 -1.9993985 -1.4050783 -1.3788385 -6.7192774 -9.805844 -3.6907086 1.0912414 1.2264224 0.0050000176 -7.5457478 -9.884273 -0.9504726 8.47234 3.2556186 1.0475433 -1.9128193 11.353802 1.8333575 -3.5846317 -10.038904 2.9673083 -3.1300783 1.0995841 5.183991	6beta-hydroxyprogesterone is a 3-oxo-Delta(4)-steroid that is progesterone in which the hydrogen at the 6beta-position is substituted by a hydroxy group. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a 6beta-hydroxy steroid.
91734	-0.29851836 6.283071 -6.3254685 -4.430644 3.8790486 -6.3607445 -10.284384 2.0444214 -2.3455334 -2.1160228 5.5258474 -4.5122924 -1.8779713 5.826822 -1.2440253 -2.2976527 7.413642 -1.7481344 -13.127783 8.6607485 -9.225214 -6.2229214 1.5114213 -7.159054 -1.1966283 -1.911707 3.8987274 4.303285 3.2561626 -1.8950931 -1.4787589 -0.95642877 6.6310606 9.168411 -1.4148343 6.7672925 9.474393 2.4637313 0.25223178 -1.3432711 -5.1965804 0.3303275 1.4108163 -8.167334 -3.487302 -4.0891495 5.8385153 -8.285487 -0.043517515 3.4263694 6.8908796 5.4835234 5.9071035 5.519674 -2.1485007 4.329641 -0.7279968 -6.088504 -5.700807 -2.7493873 4.3020415 2.1237586 1.069617 1.2330531 -2.3448517 4.2370114 4.112466 3.7765326 -0.012017414 6.3042283 1.1136909 4.7465544 -3.0557806 -1.751221 -5.711669 -2.398672 0.89204216 5.1533284 13.814811 8.170908 3.1850648 -5.8166456 -2.7023597 0.34593377 2.314724 -5.5352917 -1.5101253 1.5719991 12.010106 -0.874831 -6.881505 -8.313977 -0.2219829 2.828443 -1.0000169 3.3553653 2.629883 -1.4155824 -8.716425 4.529322 5.6604795 -5.906855 -6.5662065 -4.449129 0.13566194 3.6935756 0.29101276 0.2110515 -1.2264476 2.6664722 -4.871404 -2.307969 -1.6999798 -2.5501018 1.5562543 -7.853817 1.1990613 5.2907543 -1.6722554 6.084761 6.363985 -9.581596 -6.1546764 -2.2525218 5.4344716 -3.265267 10.56743 4.5059247 -1.664747 2.5366502 9.030077 -2.0810459 -14.047247 8.929571 12.62378 5.1247196 -2.0844178 -6.111822 4.040308 6.1531253 0.3727922 -1.1918631 -0.7462034 4.187932 7.6251545 -14.42566 -5.5723853 4.651663 -8.366619 0.32720438 5.523222 -5.4077063 -7.3360424 4.3758836 -1.247413 -3.6247969 10.882188 1.7562082 -3.0966148 -7.8115788 -2.5729046 -3.2612872 -4.5879984 -2.6044042 2.6360319 -7.556777 14.019086 1.3950343 -5.2711062 -3.711133 -4.213278 -2.450853 13.697575 -2.882436 7.3104844 -7.1736135 6.2923245 -2.3845186 -4.572771 1.3137436 11.069692 1.6488235 -3.6223285 -2.071378 8.343448 1.6882458 -10.694812 4.2454185 1.8364725 2.452912 12.111751 -0.5983753 -1.088285 -5.4699173 -5.0800304 -6.130288 4.2993407 -3.800231 -2.2950711 1.0120826 2.585452 -7.4216237 1.7750422 2.2429824 -3.8016744 1.9596432 -2.5108507 -0.85820776 7.8648353 2.522481 -6.0665836 10.146677 5.0654893 3.617623 10.908761 1.9597902 -6.8053646 0.5154793 -7.7005744 0.17329827 5.9307985 -6.4251366 -10.514975 -2.2085712 -5.818288 0.42878956 6.8501387 -5.4135966 4.8216686 -2.8528438 4.353046 12.665429 1.7252239 -4.4969306 -1.33797 5.0886602 -1.2865691 3.2959673 1.1495956 2.303715 2.4458265 -4.7873635 -4.9612803 7.1125064 -0.7558881 -2.9335904 8.215163 4.048413 -7.87613 0.14671703 2.9234905 7.599686 7.57297 -2.636775 -10.826813 -1.4506721 7.7759395 -4.705627 7.7379203 -7.8344154 -3.320975 -2.598272 -1.9182793 5.4898667 -8.681347 -2.8584766 -0.32424527 2.1793199 1.3587301 1.0992157 6.671295 -1.2852567 6.003598 9.711609 12.768753 -8.388777 1.2266213 6.159021 -1.4818695 0.40560752 -11.965211 -2.54883 -5.1349044 7.771212 2.2672668 0.07658006 2.5540848 -3.462113 0.7015425 -4.3908515 4.8073897 1.4507523 6.826832 -4.347187 3.6473877 -8.818831 4.2514153 7.214161 1.0417396 5.5207586	Teflubenzuron is a N-acylurea that is N-carbamoyl-2,6-difluorobenzamide substituted by a 3,5-dichloro-2,4-difluorophenyl group at the terminal nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a dichlorobenzene, a N-acylurea and a difluorobenzene. It derives from a N-benzoylurea.
24778531	6.030923 10.128858 4.3634458 -10.561929 5.908566 -9.755901 -5.126977 9.115897 -7.6532454 6.934965 13.698931 -12.298521 3.9694042 -0.10974684 -1.3054754 -8.604778 -1.0624733 9.373109 -19.876171 0.8279897 -8.1812315 -7.995274 -0.48559833 -17.745363 -8.386427 11.43734 -0.66887915 17.397099 -10.417825 -12.682631 0.2803425 -9.362041 -3.8176606 9.235337 14.586818 10.71897 -6.305002 24.778872 -2.1886356 10.509253 -5.2082853 -12.214937 -3.7433107 -7.202592 -18.793135 2.0129564 0.3225428 3.466284 -1.3140069 6.886029 15.208219 3.76595 11.952354 6.785099 10.921673 -13.0273695 1.8861852 -2.8752253 -2.8242056 -7.616859 -1.4357233 -17.741184 3.5871444 20.498466 7.641463 3.235535 1.4318441 -4.0462427 9.871854 -5.319463 -0.1265751 0.22597262 -10.625198 10.203388 -2.519257 3.2307277 -8.304198 10.66242 3.7698102 5.8973136 -9.90992 -2.1823988 -0.35946172 10.672181 2.2343469 -0.5197483 8.123831 7.283336 21.497032 -9.811362 1.4677819 9.142381 11.842704 -2.9688776 -2.9608994 0.38921762 8.030309 -1.0209336 10.968889 10.925489 9.958281 7.56532 -7.1545887 -1.3320669 -18.336922 6.5721154 3.007362 -3.913028 7.454966 18.459866 -10.341046 5.0964384 -17.2602 -2.9444132 5.322737 5.9999447 -4.7388444 6.1012397 10.205503 13.53452 21.650496 3.2053578 -11.219136 -0.2640018 8.081012 -32.361076 17.685074 22.471357 2.0760994 15.654694 18.773142 -11.8080435 -9.012628 8.520564 13.755182 -1.2011235 8.256172 4.949262 24.543232 3.273329 -10.840007 2.2885988 -0.2687633 7.4256716 21.293217 -26.084852 -4.79994 20.812078 -15.725642 2.0932324 6.3748827 0.904475 -17.070107 3.4137259 -8.425504 7.960236 8.906985 19.687578 27.683706 -3.3974445 -18.000652 7.310593 -11.60162 -12.913921 14.885855 -1.3619474 10.420054 17.572948 -10.354783 13.4015665 11.944499 18.32844 -1.0084678 3.7065785 -3.9714339 -1.5324316 27.833559 8.688876 -17.003914 -20.175846 2.494582 3.8086655 -9.315784 -2.4799736 12.235736 7.214504 -6.212763 3.1136456 6.861187 12.831727 6.943084 24.953325 -2.362876 -2.7194462 -0.36557075 0.92261654 3.652276 11.352551 6.1247725 3.5441313 -13.164877 -2.3219097 5.9916563 5.987597 6.092556 -7.8716984 1.5656652 -0.41689628 2.9606512 4.394564 -8.88025 -2.0937886 6.5041637 -14.271962 -1.9243217 0.14636427 -8.437447 -0.82130134 18.703411 -4.671814 -6.097725 11.127082 -10.407349 7.216103 -29.350447 0.9653117 -9.966783 0.2738871 -7.710533 9.560159 5.3740125 6.6935215 -8.423666 -11.146026 4.605593 1.7931257 21.173323 -1.9567018 -10.178094 -0.9465003 -1.2087228 -2.0143175 6.364006 -6.4929543 6.570073 4.317103 2.5364127 -1.9848331 -4.5973644 12.865478 8.548474 1.7810265 0.14639066 1.0722445 3.2106235 -3.6812153 10.224613 -12.542417 -10.436498 -8.118472 6.133535 -9.819874 -1.340194 -9.567488 14.360684 -0.119203955 1.5152259 -9.67097 12.583764 -6.3767977 -8.93616 -4.2140374 6.5455403 3.3605118 5.6283555 20.481157 -5.6124296 -9.793444 11.651624 -6.8359227 -5.561398 -2.4804988 -8.030445 -2.3943148 14.421423 6.797137 5.589908 -6.0254993 9.55307 7.088108 15.957014 5.916456 11.333185 -3.861809 9.960792 -12.458645 3.0361407 4.0145445 6.89598 9.985879	1-decanoyl-2-oleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 28:1 in which the acyl groups specified at positions 1 and 2 are decanoyl and (9Z-octadecenoyl respectively. It is a phosphatidylcholine 28:1 and a decanoate ester. It derives from an oleic acid.
25244737	2.3743827 4.8117886 1.3796375 -0.84335726 -0.8999281 -8.352447 -0.5207671 1.6125009 4.868422 2.9953632 1.806266 -2.3523889 -4.4433966 4.3662114 1.2574257 -0.2786672 2.3476982 -2.1613543 -9.20366 4.806579 -4.5332346 -7.003862 -6.0903025 -1.7305633 -5.777845 0.8974072 0.0057858825 3.4866583 0.2691602 -1.7997001 0.8024201 -0.9102375 1.6818743 3.9528656 8.208795 0.37202415 -0.30210343 3.635609 -1.3463823 -0.58262223 -6.987247 1.3911784 -0.3344727 -0.38539907 -1.7687407 1.2843604 2.357422 0.6226785 -2.449025 5.691419 5.8108883 -2.8190823 4.4128146 0.668225 5.991616 0.0405888 -0.85069746 2.8859644 -3.3270555 -1.1969699 2.851302 -4.0536127 0.45462865 3.5558867 -0.6070535 -0.42522514 1.9752355 1.5973856 0.8584454 -4.4466467 0.010577023 2.4673786 -4.655276 1.5099714 0.99118584 -1.9914858 -7.5679207 4.660391 0.82027906 0.40870127 -3.0357683 -4.8016486 -1.8563403 -0.42845637 0.4083841 -1.3597021 5.0802484 1.239577 3.898954 -1.3647718 -0.40004182 -0.9097556 0.03255668 -0.6386535 -3.2853127 0.06663156 5.489419 -0.061602384 1.2876604 -1.7954209 4.71508 0.41544256 -5.2988763 -1.6102636 2.8805509 0.47337294 -0.9428174 -0.68108076 2.1985679 2.7304475 -4.8950367 0.24731003 1.9347034 0.2195309 8.486297 -2.4801078 -1.8350259 0.2617151 5.377415 2.0410151 5.407734 0.23929286 -7.814206 -1.4201454 2.4345407 -7.7384634 5.9244967 4.9913754 -4.621141 3.729529 -0.29309124 1.754831 -5.6757774 4.653903 8.554206 2.126639 5.7632084 -1.8369648 5.995149 5.41927 -1.0337225 0.18902811 0.4170311 2.091831 7.576609 -3.245046 -2.0401888 7.736809 -4.7701507 1.0308654 4.2266555 2.044343 -4.8454666 -1.0751312 0.44529903 2.9768682 7.627436 4.596136 6.669555 -2.1790228 -6.232021 1.4284366 -4.2685776 -1.0184981 1.3111513 -2.5993521 10.082852 2.5282001 -5.790544 -0.9215802 4.454103 5.8303204 3.3734875 -1.9953393 -1.1743026 -0.26958147 5.481634 4.0988636 1.7021577 0.22952071 -4.199032 1.0316764 -5.006352 -0.7345879 0.39972293 -1.5365335 3.2441094 -3.5230389 1.178981 -0.5348971 2.6259527 4.105722 1.8149563 1.8914084 -2.1650653 2.6896935 1.9551251 0.36590192 -1.4329599 -0.03803757 -2.040767 -0.6611143 3.8375516 6.4104095 3.1656628 1.3977753 -0.23254743 1.0340608 2.1934211 5.08694 0.9256001 -1.3118529 -3.76957 -0.71656597 -2.5167878 2.1798403 0.8136065 0.7174211 2.8890407 -1.6226814 -1.3051034 -2.8433847 -1.2924839 3.8264637 -1.009833 -5.2893033 -2.250492 0.45498142 0.76665896 -0.8867966 0.13587247 1.9050182 0.9925433 2.0083497 -0.5193198 -0.3368487 5.018841 -1.0173836 -3.3561118 -2.2997289 -0.56911385 -1.1686486 -1.4322176 -0.6861522 5.59801 0.8632669 -0.078914374 -0.28218886 0.33670822 -1.7100805 1.8036654 0.6452998 -1.7739422 2.0078697 2.0111492 3.7349496 0.322088 -6.387743 -1.7646881 1.4771001 -2.6401787 -0.89665407 1.686593 -0.3317669 1.36966 -2.141591 1.5894339 0.27348387 3.1923647 -0.111931294 0.55236095 1.6614803 1.8572984 -1.6620907 7.093552 5.1654696 0.9699278 -5.144263 0.80140835 3.1908135 2.3521216 -3.3221545 -1.3663089 -0.0022432208 3.1229343 -5.1111856 -2.0231402 -3.5813684 3.0447428 0.78903174 2.080778 -2.118672 6.693664 -1.5529053 1.3178949 -5.6253786 -1.8812265 -0.574459 3.2490528 2.5661528	Beta-L-arabinose 1-phosphate(2-) is dianion of beta-L-arabinose 1-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a beta-L-arabinose 1-phosphate.
91862759	-8.159278 19.021559 8.997192 -4.153411 -2.7753868 -49.854153 5.190362 -1.9958508 27.295597 11.390279 1.9324726 -12.067538 -22.567772 12.971921 11.102091 -3.796262 14.50094 -21.354218 -58.656956 29.117548 -15.697159 -42.57752 -28.90608 -13.700508 -20.32264 6.7991567 9.517128 17.422203 3.5719805 -18.362074 7.532638 -8.998019 5.3657417 23.898657 40.71673 3.5172446 -13.252571 26.669321 3.6714175 1.5367846 -27.15173 12.989644 -1.1515183 0.9016801 -9.478657 -0.976562 -2.635147 18.346752 -6.3661184 51.27935 20.886292 -7.364532 25.190348 6.399309 36.898518 2.6805198 -7.307964 28.824526 -8.774227 -6.3327756 14.409166 -19.520872 5.37159 18.8495 -17.814318 -0.25697243 15.639982 9.470847 -0.65271854 -17.51188 2.057188 11.878679 -30.43771 9.044213 -0.72756886 -14.835137 -41.995346 26.97413 0.79541606 8.692453 -27.613007 -19.62068 -13.114033 9.343642 16.271004 -10.016462 21.358814 7.3486333 22.98816 -6.3253074 -3.3395793 -1.0683907 -0.971035 12.307921 -5.65938 -5.0798283 22.025377 5.4564056 -2.7279096 -10.480248 26.008675 -3.9248192 -35.084564 -4.742407 22.176355 7.8278823 -7.905623 3.8024569 2.699419 16.299137 -19.382544 12.215085 5.740161 -4.1901684 37.302338 -24.01971 -10.877808 15.8585 26.124496 20.10164 19.95123 9.379235 -27.964027 -9.728136 19.483805 -46.55577 40.692642 24.274498 -30.631443 21.396019 0.49782026 14.537951 -37.35792 42.390503 54.015854 7.7732315 9.701293 -7.915688 45.6763 33.946835 -19.079472 -2.1588619 7.183013 13.37858 53.86821 -24.947115 -19.09389 41.200363 -29.679832 3.961042 16.831987 12.346165 -27.317291 11.555801 3.9479117 12.58852 46.870174 26.327435 49.555756 -12.656984 -46.686214 0.3046623 -23.374609 -2.1897986 12.549408 -7.6124673 68.640656 19.32452 -30.296453 1.1755657 19.774864 28.424545 22.052568 -5.626353 -9.575269 1.4055235 39.320633 37.055283 -10.5000105 -7.127559 -25.276793 2.8624532 -27.06235 4.7474484 4.2463837 -6.273069 4.228415 -16.458427 11.24688 -0.7648262 19.613678 14.852406 8.844847 13.1217575 4.4781885 17.941645 9.28572 3.972669 7.323162 4.8140035 0.20041278 -1.7809553 14.373272 33.58757 13.452356 -2.9353669 -1.6042154 -0.25691217 0.22176507 18.766174 8.397735 -6.6696873 -17.653198 -8.136416 -9.679278 21.484283 -7.700087 -1.4009575 14.211948 -12.330133 -3.4395638 1.3679487 -4.6657963 25.913157 -15.560457 -21.764147 -23.788958 12.5347805 7.03525 15.703934 0.9829188 7.3375473 4.1137466 1.6031624 -2.5761483 2.017178 24.300282 -0.80693746 -36.851814 -19.327238 -5.190036 -1.2231361 -2.2034874 -7.0836363 21.811161 3.2903793 2.5562227 -16.426636 -8.752593 -4.846568 12.399977 9.09313 -14.788785 16.33484 13.661227 18.851374 2.7343462 -34.26515 -14.097832 9.741136 -16.815891 -16.708666 5.342983 -3.161409 5.031493 -8.965958 17.963158 14.097445 27.42039 -8.806039 3.6908321 1.8685421 1.0171748 3.879013 37.961563 34.361446 -6.531945 -16.52302 16.547 16.318537 -1.9974959 -3.6422205 7.5659623 2.6478508 24.89241 -21.92374 -15.286718 -7.412258 30.322712 7.0548134 17.049198 -20.076029 46.50967 -7.645911 7.690494 -42.373283 -8.204854 -10.285966 22.253515 12.252984	Beta-D-Gal-(1->3)-{alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)}-alpha-D-GalNAc is beta-D-Gal-(1->3)-{alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc in which the anomeric configuration of the GalNAc residue at the reducing end is alpha. It is a beta-D-Galp-(1->3)-{alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc and a glucosamine oligosaccharide.
20848984	7.31218 4.823142 -0.598083 -3.1896257 -6.276284 -9.180349 -3.99982 1.6643386 2.8206956 11.515813 5.9605317 -7.5778394 -2.7105896 11.647677 2.1659307 2.445503 13.842549 -3.973456 -15.072299 5.9445457 -9.3393 -11.867622 -6.9704533 -5.1259127 -12.403125 2.6736605 4.823882 18.786747 -1.8984916 -6.939268 1.9369392 2.1205902 -1.8711396 9.773521 14.180773 0.575336 -0.45832804 5.3928185 -8.055092 1.169416 -7.5046086 0.15274915 9.500519 -1.574151 -4.5235233 -2.5015566 4.2999005 0.28950238 -0.8187919 10.093672 6.2932634 -4.154762 9.08775 -2.9286919 5.450872 7.6214247 0.74012506 7.9959145 -1.7912703 -3.1582482 9.171776 -11.256317 0.15678373 14.936546 -4.064729 -5.5652604 4.997499 6.2998223 2.1862173 -6.1909456 -5.9712896 6.2495165 -10.314492 3.593824 4.280035 -4.7117376 -6.2782865 9.0783615 5.103411 4.158699 -4.846793 -0.32252312 -0.3456998 9.808018 2.9871447 -9.767738 8.856802 -3.2312453 15.006458 -4.8373785 4.256951 -2.6166327 -1.9750539 1.9311066 -2.913909 7.236626 1.0249909 3.5973032 -3.3283 -2.2229593 3.6894696 -6.2946105 -9.209906 -0.1288313 8.657078 4.6931767 -11.305027 -2.2746794 -4.9244895 11.029226 -11.739609 0.3561637 4.5232353 -2.9020889 7.439045 -7.3805227 -1.9260125 2.354039 7.8112397 8.797409 4.7538037 3.3459036 -6.271623 -2.0476558 5.6820993 -13.9488325 12.606794 7.3081665 -8.310218 10.428973 5.269055 1.9384054 -12.13682 4.651221 10.563458 0.18023396 6.073953 5.079544 10.598096 8.118013 -10.769145 0.21395028 1.7406161 5.1715817 6.1740317 -7.5579915 -9.057739 8.606299 -8.586232 1.6835104 -1.3519596 -3.3491607 -10.890952 4.8409777 3.838564 -2.0246332 8.102201 7.801963 10.571098 -4.1554174 -9.787266 1.8036222 -8.889475 -6.0006213 -12.980155 -0.6976875 14.692974 5.7784243 -8.277249 -4.333784 0.4053459 8.834912 1.9817433 2.6226346 -3.3486478 -4.2096095 5.310074 14.572538 -4.8693175 1.1069367 -1.67581 4.4728966 -8.406154 1.5025487 5.2542768 -0.45272678 -0.39142376 -2.7758937 4.3901205 5.328942 7.965931 8.746559 4.81109 -7.040194 6.0615025 7.1709146 6.0140123 0.26963812 3.3063095 6.273021 5.3893576 1.8904961 7.204751 7.4120994 4.6007886 4.3777604 2.251464 -2.6484346 3.5482697 6.028352 4.8106103 -1.5317392 -8.0066395 -5.040979 -1.0131361 6.1798744 0.77764744 -2.7440345 0.70433116 -1.9625417 4.0640516 -8.418513 -2.6457512 2.736457 -3.85639 -10.228049 -8.400158 3.455914 0.70760995 7.261168 3.1902866 0.704474 3.736613 1.9388462 2.1098695 2.8803515 7.8079004 0.8562904 -2.9847357 -10.807722 -7.0047255 0.6521334 -2.344694 1.1238066 -0.9622974 2.405252 -3.1132638 2.8564413 -3.948903 -6.1945243 5.2156553 4.687395 -3.2732399 5.4784975 -0.30478787 7.6973743 4.8865848 -6.458782 -1.9333551 6.429734 -6.169093 2.5206344 -3.9012609 -0.46143645 -3.1033645 -3.3640618 4.171314 -3.5067565 7.9308844 -0.9238609 -0.9500817 -3.5271385 -4.7734456 3.8692367 12.4237 1.3062294 -2.9691007 -3.3704295 -1.6274087 -5.9216743 -8.879396 -3.4483793 -0.38991618 0.2815689 3.4332252 -10.379049 -13.687939 -3.6973016 12.490857 5.3431416 3.5006566 -3.1113322 18.413586 -2.530981 -6.155305 -17.035229 1.6890806 0.640819 4.2749248 5.1133056	5b-cholestane-3a,7a,12a,23S,25-pentol is a 12-hydroxy steroid, a 25-hydroxy steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 23-hydroxy steroid. It derives from a hydride of a 5beta-cholestane.
71567	-1.1300046 3.2155435 -1.2153136 -2.5455625 0.34085625 -4.708337 -2.7395005 2.1326046 -3.486641 1.1224766 2.684533 -3.8579302 0.4571253 1.5831246 0.4730264 -1.676985 -0.26125854 0.13814676 -5.337618 2.869884 -3.6786227 -1.5901797 -1.0530711 -3.5662124 0.004537709 0.23677996 -0.5570987 1.9019368 -1.5470185 -3.2782125 -1.0190927 -1.3025132 1.6784439 1.1157374 -0.056167427 2.5369096 1.0189703 1.4921402 0.54889786 2.4517624 -2.466509 1.0305996 1.0144163 -1.5333116 -3.7258806 -0.9242062 2.1749325 -0.5163431 -1.8857932 1.9382297 3.3928797 1.1413565 0.018701583 1.6392789 -0.45397598 -0.5402096 -0.51185066 -1.9453593 -2.1409292 -0.5812396 -1.0780717 -1.1927414 1.7061428 2.787459 -1.8759373 2.9793637 -0.09437655 0.27660233 -0.831151 1.8221498 0.07515666 3.012834 -2.3409007 0.32970768 -1.4610283 -0.42998827 -1.1128265 2.1212113 0.65716505 4.000515 -0.6832692 -1.6458685 0.88467574 1.033429 -0.2734744 -1.5749042 1.2667513 -0.15031318 3.0634246 -0.078244746 -0.3355292 -2.71902 -0.6722988 1.2824502 -0.10538378 0.783456 -0.54242224 -0.24440834 -4.5019636 -0.1580237 0.071657375 0.048144374 -2.1269953 -2.357057 0.9640245 -0.3361438 0.45052877 -1.3034505 0.3437996 0.03058365 -0.59831417 -3.417328 -3.415563 -1.0520886 1.7344407 -1.8260849 3.2739947 1.6995875 1.0151856 2.738463 -0.3384699 -0.0954597 -3.7404447 -0.269385 3.4286218 -2.9274473 2.2827735 4.229503 0.6044665 -1.3232005 4.599147 0.972806 -3.4288921 1.5992641 3.4167216 0.97653574 -2.0728078 -2.3375814 2.70019 0.36411116 -0.8354149 0.6193016 0.6141024 2.8379343 6.9152074 -4.7902904 -1.125872 1.4411001 -3.111103 1.6773707 4.9805374 -3.3355293 -5.8897076 1.1392717 -0.8473549 1.136034 2.8916812 0.97998506 1.3418989 -3.2628796 -1.8541455 -0.21857993 -1.5741047 -2.6044984 1.8959652 -2.5863497 7.1682715 1.7988838 -1.0632966 -1.3884171 -0.9197526 0.15073188 3.1283684 -0.24855107 1.2021447 -2.383544 5.782294 0.6644614 -5.214692 -3.701006 5.000344 -1.0236961 -4.2142887 -0.26565683 3.7281613 2.2901971 -3.6300726 0.6194532 0.11874762 0.64031017 4.6600866 0.5320369 0.7882826 -3.4636178 -2.7849772 -0.03300728 1.2509474 1.2787142 0.18702355 -1.500414 -1.9176736 -4.3784647 0.50151825 1.0479068 0.5720474 -0.15590896 1.7857103 -0.8454879 3.6806982 2.047366 0.41826886 3.3045924 0.5365487 0.98024976 2.6805348 0.7882331 -3.4230316 1.0505785 1.5879512 -1.5317049 0.0063853115 -2.5532935 -3.250117 0.13728712 -5.723611 0.80382115 1.0255566 -0.41663674 -1.918913 0.3152493 0.6490149 5.284172 -0.36833748 -1.4563107 -0.5809181 0.3285355 -0.4877345 -0.27922633 0.395112 -0.63302803 0.015632726 -1.6421653 -1.0052431 0.41139212 -0.3475979 -2.7892888 0.2855796 -1.0818002 -3.1662297 1.3857586 1.7908877 3.6950848 0.38213825 0.10533561 -2.5617807 0.5608147 3.2353737 -3.1568801 0.6305131 -1.8828015 -0.9488172 -2.3042326 -2.2691634 0.9254296 -1.6729912 -0.8271903 0.87227994 0.7519214 1.5033671 1.0723352 -0.3941589 -0.48034722 1.4179275 4.0487514 5.526053 -2.066169 0.8067144 2.1588511 -1.1168259 -1.042894 -4.0048404 -3.915247 -2.056404 3.4342759 3.3986177 -1.61231 2.9422362 0.25481474 2.8349788 -0.6451264 3.704671 -0.35140947 3.0532115 -1.9782877 0.027857222 -2.690998 0.82128674 0.46395862 0.95138204 2.5384805	D-phenylalanine is the D-enantiomer of phenylalanine. It is a phenylalanine and a D-alpha-amino acid. It is a conjugate base of a D-phenylalaninium. It is a conjugate acid of a D-phenylalaninate. It is an enantiomer of a L-phenylalanine. It is a tautomer of a D-phenylalanine zwitterion.
137333886	2.166484 7.1250095 -3.7959278 -7.004064 0.56990576 -3.4938617 -11.289705 6.9650235 -3.695509 4.870374 8.650544 -8.021077 0.48838544 13.891903 4.4478946 -3.8093688 9.344853 1.9478463 -10.578783 5.9765544 -7.860011 0.5573367 -6.955654 -9.958163 -4.431372 -2.4423704 0.5571421 12.476643 -6.764797 -5.6565003 2.0079038 2.495218 4.577219 10.495439 3.2420425 5.364606 6.494496 2.7872055 0.38517606 -1.9745069 -3.702376 0.49601611 1.7194457 -1.5672634 -3.8208203 -0.9316624 12.89234 -9.206172 0.24204007 2.148825 8.042899 -1.412432 5.7613826 3.5309596 -1.2583015 2.3778644 -0.8837019 -4.0574474 -6.094824 -4.503156 3.6040294 -6.2601576 0.9403465 7.767157 -3.7691858 0.6192838 -1.042411 0.9981998 -1.7899308 4.5701666 -1.0165843 1.7255338 -6.9970074 -1.1854877 -3.2247458 1.6863644 -7.122336 7.6684804 10.080218 8.339963 -2.8421013 -3.3616416 3.3156881 7.146846 1.2474184 -2.084763 2.7907126 -0.88551384 12.47757 -7.251792 -7.743304 -6.4673867 -0.76432115 2.580534 -3.0686662 4.5471334 -0.44109708 1.0734117 -4.059544 3.4794729 -1.0147412 -6.2353234 -4.0011477 -1.7463115 2.844533 0.6179559 -1.1858948 -2.6533914 -0.43060154 8.586437 -4.9015346 -3.9601855 -7.5683746 -5.1945686 6.8285975 -5.383196 0.9847628 3.3968186 6.4260263 9.091164 2.9622598 -4.2380123 -5.2910004 0.4827532 9.23334 -9.454553 15.230927 6.783742 1.1097933 7.120344 5.02578 -0.25382784 -14.441422 8.583892 11.19759 2.8200784 -1.2628553 -2.9131453 6.5303965 10.505726 -3.9758303 -2.6923337 2.8774104 7.567587 10.2475395 -9.894165 -6.593775 9.34706 -12.359678 1.5936145 8.126731 -4.794918 -10.762135 2.9922984 -4.544281 -4.2551084 0.54885304 3.6571014 5.7167172 -9.838627 -2.0570614 -0.6011028 -13.869398 -4.1724033 1.7237225 -9.245338 14.892339 7.8855596 -2.1349523 -5.098021 -1.3708842 -2.8461804 9.90079 -2.6914144 4.1261363 -3.6904209 4.150103 3.647605 -5.4367957 3.4793532 9.048194 -2.6870751 -1.9332263 -1.2227608 7.3064775 -1.8316054 -5.469186 5.8484273 -3.634599 1.5504271 15.06522 -3.5586789 1.4546295 -3.941834 -3.9058032 -2.0926406 -3.5593514 -5.534922 2.0194001 -1.0200707 6.3412895 -8.252836 1.1781443 3.359461 -3.8424177 7.40973 2.970079 -4.534138 7.5998545 5.541251 2.9686313 7.1545424 4.3633294 9.215871 7.331186 6.483261 0.23709221 3.3142345 -4.951974 2.1970367 7.18116 -13.606734 -8.873499 -7.3023343 -9.532625 -1.9604448 7.9351096 -7.5711517 2.0735848 -5.3597803 -2.1133008 8.0114355 2.2733579 -5.2136507 1.9015619 5.216451 -2.29007 1.7391726 4.349947 -1.2433407 3.260574 -8.113118 -7.0426517 -2.2910564 -1.2114389 -0.1332697 8.363127 2.0827014 -6.96418 1.0559787 8.226904 9.830738 11.540261 -2.6431897 -9.516386 2.3286068 6.28828 -7.101501 0.9751094 -10.455579 -2.0140865 -2.0073833 -9.835347 5.0455713 -7.0360794 -1.2230544 -2.9369903 2.7431326 4.9578547 7.656566 1.8299152 -1.6174253 4.589776 11.479703 15.002022 -11.5011635 0.2853455 3.784689 -5.909585 -1.7983088 -11.2746525 -3.72981 -7.433721 7.456565 5.5694246 -4.192211 2.1058133 -2.2253907 3.4975102 -2.877831 7.569396 0.39286655 10.150851 -5.698895 1.5803667 -10.452397 1.0385607 5.9888377 -1.1848867 1.5846839	N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. A CDKL2 inhibitor (Kd = 63nM). It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide, a secondary carboxamide, a member of pyridines and a N-methylpiperazine.
46931132	3.3674664 11.048848 -6.0396442 -22.83835 -9.744924 -9.867256 -7.351605 14.922492 -8.751856 21.910543 19.311125 -14.28517 17.356806 9.708468 10.113856 -19.275557 13.164643 3.406897 -35.159355 -13.894694 0.1851756 -15.532334 -13.766218 -25.009325 -12.9003525 -2.1835592 7.368325 44.3052 -14.576074 -17.620935 -5.2344503 0.38791072 7.9037285 6.6966453 27.785141 13.149831 -0.15456176 15.100221 0.3427868 -0.8412781 13.647182 -8.61075 -1.6948144 -21.239264 -25.201767 10.345516 1.217134 4.6764655 -3.8385465 12.031747 21.712784 -10.298672 23.653006 24.848513 17.147703 -9.791591 -9.28421 -8.116026 -5.2563605 -20.115288 14.294246 -18.52831 4.758541 32.502182 -11.393237 10.757526 7.225514 -10.232685 24.125578 -0.15448081 13.749109 12.705541 -33.37276 8.290418 -7.8955956 3.2379456 -19.383207 8.500741 11.3425665 -12.841659 -16.571356 -0.19294514 -8.176178 11.262093 3.5102024 0.38059014 6.6340723 -5.734922 20.11672 -7.8092384 -4.0713806 9.676082 27.12975 3.0448866 -1.9299899 -1.1371576 18.612629 -0.80872905 12.96801 -3.8379338 11.417551 0.6331363 -21.588316 -12.446198 -14.3096485 11.782247 -1.6214691 -4.916566 17.592388 15.337367 -12.191683 6.4332786 -30.393042 -4.1035094 -6.806765 -10.734432 -13.274087 8.477258 16.26094 32.560806 26.451525 4.838104 18.279432 12.232912 5.2664804 -42.49855 26.022747 26.40279 -5.2543006 25.948652 17.402185 -5.285592 -26.426956 17.606016 27.913912 -7.316988 0.65223175 9.60424 51.239365 25.45963 -18.806854 1.0219623 -4.0866985 20.272667 18.52379 -64.04257 -7.8908134 13.009806 -40.199856 6.9067497 -12.582227 -0.8528821 -43.901688 17.669506 10.088545 -3.5041828 19.013693 35.84922 45.68207 -18.072218 -39.839874 11.17858 -11.066581 -24.49385 8.992557 -3.8651311 7.7228336 27.645954 -20.667198 6.5149593 13.155041 29.45652 -1.9807115 9.739306 -17.303743 -10.108323 35.307255 23.923588 -14.048125 -15.824943 -0.52430356 0.7207883 -21.05515 -2.5923984 25.589174 9.31114 -11.178078 0.6082419 1.2761797 5.64145 2.343107 37.31741 13.275546 -12.030217 2.8748226 6.4848156 20.708858 1.6419235 3.8865798 12.3811455 -5.9874954 0.6069082 16.189783 15.578718 -1.6541 -6.0337763 6.787795 -10.141095 9.575516 4.469698 -16.785248 10.703279 0.9726632 -25.447268 11.619054 -6.9931316 7.164985 -1.5503076 26.1622 -5.6751885 -3.1851835 24.99493 -19.732874 13.962874 -35.234432 15.007653 -11.862058 8.176774 -1.7622067 7.464901 3.6982026 7.862135 -13.34636 -16.245224 8.293077 3.4568374 13.171269 -16.765867 -13.332261 -23.071003 -4.3517375 11.472319 0.8298989 -11.306197 -3.7386587 9.672587 -1.8911517 -1.4870158 -8.843223 23.61157 9.504648 -2.6356966 2.103752 3.975659 5.4457426 -7.3993587 14.561296 -19.483624 -9.717216 -7.1824045 -5.5395 -29.646051 -12.53537 0.025884409 3.8933315 18.034866 12.730316 8.071057 12.535389 -8.977243 -13.866179 -5.5746975 13.784831 5.4091306 2.941378 23.17899 -3.2523243 -1.088867 11.998375 0.06318065 -26.480553 24.957684 -19.786524 -6.1988287 18.193497 -6.1132154 -2.7180314 -6.274446 29.13517 20.446844 23.19194 7.760218 14.836392 6.566267 -0.89804703 -16.708284 4.5969276 14.105987 9.232129 7.4195623	Ditrans,polycis-dodecaprenyl diphosphate is a dodecaprenyl diphosphate having two (E)- and nine (Z)-double bonds. It derives from a ditrans,polycis-dodecaprenyl phosphate. It is a conjugate acid of a ditrans,polycis-dodecaprenyl diphosphate(3-).
6511	1.9192812 0.3837377 -0.15932041 -0.56697685 -1.0234942 2.345989 -0.37480083 0.24890324 -3.1771476 1.7910125 3.3255801 -2.8745472 2.2539916 1.1031176 -0.28815675 -2.5296416 0.522888 -0.47897884 -2.2450693 0.87566996 -2.124962 -0.80221 -0.39042157 -1.8158704 -1.6642213 0.9325457 -0.82639945 1.9906919 -0.9072963 -4.186296 0.21061659 -1.7097899 -2.2969658 3.338922 3.6380298 0.5823345 -0.14262271 1.9436268 1.7374178 0.6010616 -0.79786736 -1.237495 0.21531466 -1.5223751 -1.8120495 -0.070111886 0.5611713 -0.6382206 1.1245881 1.2786056 2.1806955 0.19277024 0.5569031 2.1531749 0.63552964 -0.5788329 1.3928877 -2.20719 -1.4969158 -1.0649502 -0.29930052 -3.1493402 1.3809723 5.1383543 1.4203115 0.6808152 0.36629748 -1.422668 0.3830768 0.46814704 -1.6434084 -1.4589843 -2.8278458 0.18147597 -0.0007000081 0.1767278 -0.047473256 1.8031601 0.2562222 0.29563147 -0.7408267 0.79073113 0.21395521 3.8237717 -0.21360517 -0.3882755 1.2562754 -0.53744584 4.4792395 -1.1905746 0.53691494 1.1265697 0.7360994 -0.6474997 0.6084619 1.9762498 1.7710766 0.24514836 2.25028 0.33324045 0.67641073 -0.5519599 -0.94373083 0.96806633 -2.047523 1.1114043 1.8040489 0.34921575 -1.2436419 3.148377 -1.8742095 0.38884595 -2.9813542 -1.9267675 -0.78152245 1.4667202 0.011763228 1.5948216 1.764488 1.9510716 1.875304 0.32009053 -0.46988028 0.79063463 1.0747639 -2.66851 2.0879858 2.664257 2.1104038 2.859593 3.6441774 -1.0500565 -2.9741602 2.1561925 0.9156141 0.19953999 1.6240127 1.4788121 3.5184913 1.1881561 -1.338546 1.3982916 -0.9815012 0.31127712 2.0783713 -3.1800299 -1.4680126 2.4018369 -1.5341443 1.3141509 -1.5362945 -0.27529138 -3.1373603 0.93084323 -0.3929758 -0.5567906 0.62358356 2.659692 2.5463219 -1.1585343 -2.5434709 0.43517414 -2.35606 -1.0373304 1.4730253 -0.3498705 2.8935225 2.8101294 -3.0689192 1.8591294 1.6394188 3.6521401 -0.33460012 1.8304083 -0.77598846 -0.18552305 3.2294474 2.5387504 -1.4946202 -2.6716137 -0.07157026 1.6895595 -1.2764201 0.27080363 1.232943 0.51882035 -2.1157806 1.4030371 0.34183034 0.84091175 0.4716432 3.2400422 -0.38724303 -0.40894604 2.668862 -1.033407 0.97367847 0.8005484 1.4135216 0.6658701 0.72266316 -0.68680876 0.533587 1.6848671 -0.61096174 -0.08827333 -0.18963087 -0.70618486 -0.26291984 1.2289672 -1.2890592 0.25967643 2.6005967 -1.626726 2.2455552 1.2966015 -1.7580727 -0.050023794 0.78781617 0.33525795 -0.07930885 -0.38433313 -1.3018836 0.97645867 -4.08546 1.0019809 -0.8457903 -0.7335735 -0.48315674 0.43765002 1.6008072 0.5306726 0.057774894 -2.244004 1.3536564 0.9102942 1.6264343 0.29002762 0.045557097 -0.88943726 0.18851043 -0.17985147 1.9254491 1.0113358 -0.669109 -0.46528503 2.339437 -0.83587396 -1.9946924 0.09671102 1.5558254 0.42005736 1.391768 0.021472067 1.46752 -0.9002707 1.2134706 0.16588345 -1.0967066 -2.6984792 0.43430263 0.8531518 -3.6354604 -1.5884284 1.8746209 -0.00395599 1.1298603 -1.854903 3.2954385 0.21067068 -0.5714329 -1.6936036 0.53908145 0.16206911 1.1772041 -0.67628103 -0.4572025 1.0274113 2.9631214 -1.5839798 -0.92072475 -0.082272746 -0.73198617 2.12632 2.9697788 1.3501028 0.1344066 -0.9580352 0.35599843 1.5265846 2.4389575 1.4004743 2.2805772 -1.3581792 1.4988151 -2.527542 0.29142803 1.1147637 -0.6072748 1.4365052	Tetraethyllead is an organolead compound consisting of four ethyl groups joined to a central lead atom. It derives from a hydride of a plumbane.
126843481	5.3542385 9.760384 1.1772834 -4.083129 -5.484179 -18.675524 -2.8173985 -0.008884013 7.989856 10.5151 4.2873445 -9.879448 -6.781489 10.996235 2.5206869 -0.6986045 11.182572 -6.4561014 -20.052052 10.760194 -11.168739 -15.701922 -13.0264015 -5.0400777 -14.686742 5.608159 4.2477775 17.434986 -0.10635907 -9.304485 1.1661049 1.1962268 -0.3249693 12.060258 20.969616 -0.20612252 -3.6675992 9.089711 -3.7039242 3.6192427 -12.477062 2.196558 8.788021 0.22925091 -5.207637 -1.8437834 2.5560462 2.710686 -3.3123066 16.575056 9.77247 -4.607222 10.424548 -1.8863368 11.820539 5.990389 -1.149826 10.379477 -2.9207313 -0.25510898 8.155355 -12.02558 -2.206598 11.974082 -8.021668 -0.859133 5.1378183 6.8546124 2.7320173 -9.270433 -4.109667 6.876909 -11.930077 1.4718908 2.8245437 -9.91897 -12.986198 13.427055 2.3909554 5.4451785 -8.144297 -7.5816307 -4.932706 9.267374 5.1619406 -8.697193 9.799775 -0.9699376 14.0455475 -6.1007957 3.8202007 -2.3984418 -3.8596125 4.5239177 -3.9593818 2.7058856 4.8699074 3.1095545 -3.3065174 -5.05829 6.7061453 -9.191372 -16.019388 0.5029847 9.1463375 6.4244404 -8.954136 -6.61981 -5.317168 9.706395 -12.513298 5.3656344 7.9063363 -1.2483656 13.915873 -10.7575865 -1.6067029 3.5381064 11.747423 11.365627 9.883844 2.8774083 -9.650693 -5.50857 7.941295 -20.482836 18.402514 9.705283 -12.199642 11.536461 4.708151 3.2977633 -14.942275 9.142199 19.604147 4.212401 9.357572 1.7496655 17.535301 13.203974 -10.471793 1.6543269 3.5125227 6.506557 12.94191 -9.114198 -10.138475 12.98847 -10.951798 1.8546118 2.0774558 0.108684994 -11.09952 2.8720846 5.2759585 0.5837838 16.71586 8.497611 16.759985 -6.0958853 -18.564905 3.8091414 -9.57271 -5.6594777 -9.210508 -5.5606866 24.21114 6.794825 -11.438114 -2.2129607 2.6442902 10.432952 4.740314 2.5362523 -4.271212 -2.591078 6.67516 16.379663 -4.6034746 -0.07011312 -7.03361 6.488285 -13.151055 0.31842983 5.043379 -2.5367467 1.2523478 -5.437062 4.886895 4.2114472 11.887182 11.85684 6.8902826 -2.5685973 1.7351234 6.01668 8.92788 2.847227 3.4808755 4.4829125 2.9449706 1.3639331 9.968169 14.719267 6.6708384 4.8319573 3.1958153 1.8638375 3.3131692 11.276789 1.4187822 -3.6195247 -10.087357 -7.9059057 -0.7396682 6.4313684 -0.7665264 -3.9591017 2.9392512 -2.6960497 3.4132636 -7.3785667 -5.6109676 6.2951603 -2.3168652 -12.313179 -9.991914 2.8580723 0.6243902 8.488176 1.0990053 0.72527206 4.0237174 1.1766357 1.5992267 4.316528 11.829328 -0.010490734 -6.522456 -10.341065 -8.213304 -2.7555895 -5.9464827 1.4729204 0.1937892 0.7198856 -1.0423168 2.3979018 -4.1443915 -6.800033 7.2225723 2.736032 -7.6121206 7.518199 4.1950936 13.745766 6.1429443 -12.393911 -2.8412292 5.9938827 -8.76539 -1.0373772 -1.4219811 0.41637206 -3.1604085 -3.8104632 5.010938 -0.6829225 10.890251 -1.9829283 -2.7600589 -1.8901873 -1.6775452 7.615016 16.004002 7.280696 -1.5644567 -6.7046785 1.040695 -3.8150108 -7.845395 -4.9243603 2.060028 -1.0606874 6.140331 -11.332543 -14.062951 -6.416298 15.631645 6.0970173 6.3726172 -4.2114315 20.916348 -1.7302614 -2.9028015 -19.304794 0.23164394 -5.898175 7.930675 6.264921	Hyocholic acid 24-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of hyocholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a hyocholic acid 24-O-(beta-D-glucuronide).
25244554	-1.2236086 9.209702 1.6656793 -5.049079 1.9406598 -13.388737 -5.4999423 5.6223903 5.7445054 6.884655 5.454329 -10.423581 -4.13962 10.269099 5.948305 -3.2265131 3.952386 -3.8152995 -20.30398 5.0509386 -6.965666 -8.630505 -12.387715 -6.380917 -8.016994 0.78470635 0.7050365 8.659222 0.4368469 -7.2825403 3.0497801 1.2408514 3.684176 3.990428 12.978477 2.1418755 -0.2102685 7.3181777 4.18869 -3.0056 -5.4219203 -0.19003281 -2.2008443 -1.5380286 -5.7354007 0.31905994 2.2857468 3.6429102 0.22846645 11.720971 7.662137 -2.8543496 7.732921 4.9245634 8.396149 -2.2269518 -1.7599767 0.55804116 -3.6993165 -5.232417 2.1222115 -5.450457 3.4595623 3.385168 -5.961519 0.5860566 2.0124652 1.562741 0.08301301 -0.44027817 0.7367191 2.0841618 -8.410722 1.9161214 -2.4147604 0.7458955 -8.892741 8.104082 2.1083946 1.0174732 -4.5341196 -4.7797613 0.026298286 5.4152303 2.067049 0.29735437 7.6741614 0.044738993 6.9482527 -6.12323 -1.805815 -3.004167 3.1726987 -0.70882404 -0.20751354 -2.0088463 4.6393685 1.7528224 -1.5126586 -1.4034517 2.6360655 0.043145634 -10.276144 -0.9547749 5.318026 0.78414303 1.9098289 2.1975417 2.5136614 6.9833407 -6.6008353 1.6841884 -2.1408436 -4.319832 9.918114 -7.238844 -2.003872 4.7746143 10.321629 10.153957 9.7927265 -0.6308161 -10.914111 0.12377513 7.112476 -11.545831 16.114552 6.8558693 -5.3946714 8.442406 2.5814934 2.4472327 -11.100617 11.533719 17.48637 2.7801554 2.1123157 -3.19593 15.627045 12.243952 -3.2216895 -1.9384042 4.765441 8.177805 13.226343 -10.620717 -6.597359 11.981234 -15.019865 1.8822927 7.665557 0.39178514 -14.880253 3.4418583 -0.7921381 0.5304828 12.85625 9.266252 13.728382 -6.6433706 -8.834899 -0.19756097 -9.888031 -5.6996746 3.6745265 -6.111885 19.107256 6.0333 -4.6027927 -1.2325367 2.7790072 1.6336293 8.927248 -5.2397747 0.8273464 -1.4080043 6.3939724 3.655715 -0.30135602 0.9347175 -3.090574 -0.64698595 -3.0636501 -2.1490028 7.695228 -2.7089481 0.006468758 -3.2724385 -0.9877034 -3.4297535 9.9926605 1.8058176 0.054582193 -0.5432804 -2.4952974 3.8129454 -1.1262605 -2.920189 1.644485 0.17089105 3.6494932 -3.0147932 5.35099 9.225972 1.109755 1.3679371 1.0517709 -5.07404 5.590066 5.776171 1.0981884 4.5558147 -0.74370885 3.0342116 0.17067328 7.2717705 2.330838 4.494658 2.4188914 -4.028575 0.29048762 -8.865192 -5.515361 3.609517 -6.682663 -3.9205477 -1.6350693 -2.4022467 4.3384547 -2.4872856 -2.6464057 3.4117174 -0.1901792 -1.0551178 -0.9979775 1.6749458 7.1195025 -0.6289336 -3.6020873 -4.5167923 -0.64336663 -4.9106855 -4.595401 -2.188166 5.0311 2.434544 1.1851907 -3.8012116 -2.9727528 -0.6104692 5.777024 4.22374 3.3302314 1.0744035 1.6635811 4.1327147 0.69284475 -12.846293 -5.1387157 -2.2734518 -6.3615637 -6.5044985 -0.8584435 4.387074 -1.3199203 -0.2124032 3.857707 4.265603 3.431046 0.27041253 -0.23846073 2.8735597 3.8481004 1.8552299 13.758265 4.7244835 2.7558775 -3.06161 2.530817 3.6512952 -1.5912197 -1.2820089 -0.65459156 -0.6209699 6.724339 -7.4095106 -3.4915555 -4.90303 7.258699 -0.44067538 5.2106376 0.3701293 10.548716 -2.1862063 1.7578847 -9.139318 0.19404802 1.6371045 2.1482 2.498992	9-(alpha-D-glucosyl)-cis-zeatin is an N-glycosylzeatin that is cis-zeatin having an alpha-D-glucopyranosyl residue attached at position N-9. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine.
759471	-0.020273946 4.762002 -0.8593521 -3.5835037 0.71204615 -7.163605 -3.0794094 3.3732996 -1.5757213 1.5925165 6.19627 -6.848215 1.0499936 3.0476515 1.4243622 -0.9477136 -0.677181 0.16132417 -7.3915005 3.9589884 -5.5284715 -5.3527102 -1.2258271 -5.0369215 -1.2718859 0.65239286 -0.18430422 3.3184817 -2.75567 -3.3348885 -1.5552683 -2.316844 2.8073227 2.4142816 0.42681333 4.067573 -0.2795723 3.5808737 1.1916305 3.2978063 -2.9038005 -0.962507 -0.13979323 -2.0700955 -2.113082 0.6986596 4.189225 -1.4289614 -2.5669482 2.9880478 4.9160724 0.5150249 0.7591256 3.688273 1.077808 -0.4075039 -0.832772 -1.3320999 -2.8741426 -0.67939204 -0.9868953 -1.7957052 1.4167895 1.6774335 -1.2809054 2.5716171 2.5931637 2.1499405 -0.7151902 2.2215896 1.8345674 -0.2477077 -0.9879333 0.9824154 -2.5569372 -2.9734411 -1.7839258 3.3033745 5.1396103 3.1594412 -1.4564043 -4.6257796 -0.83527565 0.58544457 2.1188831 -2.9083378 -0.4260043 1.546664 3.9134383 0.34446836 -0.6050662 -1.8924359 -1.1050302 1.3711393 -0.74622035 1.6265731 2.354665 -1.7543288 -4.5334053 0.5366362 1.0016584 -0.14259876 -3.6218925 -2.3891773 -0.2717876 -0.96842533 0.1462569 -2.4057524 2.2461674 -0.42997205 -4.3557534 -2.3951554 -2.5020459 0.065248705 2.2594945 -2.1604967 0.24782808 0.1394656 1.9462281 4.4234557 2.302631 -0.13972199 -5.6421995 -3.7527862 4.771476 -2.9613717 4.062194 5.752909 -1.5291016 -0.29948723 2.255967 -1.120912 -4.886283 1.6771206 4.0752125 2.596535 -0.64643973 -4.3123126 6.280639 1.1402901 0.36984897 -0.38338533 -0.13606909 4.0386314 8.388012 -5.2216554 -1.3546399 4.5999384 -3.2321575 1.1721288 4.813372 -2.6362822 -6.63964 -0.5340035 -0.6278124 2.337798 5.1823697 2.1197016 0.07764764 -1.5589925 -3.3434613 0.42810795 -2.5274203 -2.4180768 3.0791974 -3.9498212 8.334823 3.2905645 -3.321744 -3.5126052 0.66485965 2.3161821 4.30401 -2.7017913 2.2392893 -1.552693 8.966374 2.4602368 -5.034711 -1.5447786 3.955947 -1.8821912 -6.4881563 -1.5671955 3.120774 2.1803415 -4.4732194 1.7786205 1.1167973 0.9806545 5.526579 2.9966338 0.5552367 -3.1609726 -6.252327 0.524122 1.6698678 0.097908914 -0.5861564 -2.4609494 -3.8531754 -5.273819 2.208204 1.855191 -0.06293565 -0.88642097 1.7732341 -1.1517683 4.297747 3.529993 -1.2372355 4.157447 -0.18465903 1.8692342 2.5418284 -0.53056765 -3.049465 1.041108 1.0245955 -1.5904261 0.25543803 -2.6763017 -4.3761797 -0.03636893 -5.2747397 -0.8762331 4.8048077 -2.766275 -0.8587738 -2.1399915 1.1579098 7.242869 -0.106611475 -1.5357893 -0.029958956 1.0617349 -1.4119349 1.0670398 1.3065848 -0.1148711 1.7536823 -3.300067 -2.2341738 0.86117184 1.4723436 -2.7622225 2.3772726 -0.35340536 -3.7170389 2.3387587 1.6405164 5.6943808 2.2573123 0.06103234 -5.0445466 -1.3532516 4.2360497 -5.43437 1.38317 -3.9629688 1.057375 -4.018002 -0.9615395 1.9062067 -2.884428 -0.48833987 1.9108162 1.7055438 3.1770475 1.8102213 0.7213769 0.41143233 2.825782 6.8526797 8.031427 -2.6756063 3.3612998 1.6335528 0.6443498 -1.1363294 -6.232451 -4.3371143 -2.9810407 3.3118107 5.6062455 -3.138012 2.3651297 0.3089956 3.4579906 -0.35655117 6.116824 0.30224797 3.6735318 -3.3293247 2.1428216 -2.5367992 1.0192795 -0.69614464 2.7909863 2.359741	3-nitro-D-tyrosine is a 3-nitrotyrosine comprising D-tyrosine having a nitro group at the 3-position on the phenyl ring. It is a 3-nitrotyrosine, a D-tyrosine derivative and a D-alpha-amino acid. It is an enantiomer of a 3-nitro-L-tyrosine.
50909817	-1.4807788 4.0263653 -1.7742325 -2.7080994 -1.5265654 -4.6116 -4.4116273 3.9601967 -4.1838636 3.656888 5.1897755 -4.8820395 1.6343421 5.4157014 2.3907018 -2.6240351 2.9287312 1.0378888 -7.7188373 3.6112337 -6.182559 -0.33866417 -2.4794765 -6.164473 -2.7633069 -1.1786005 -0.49530348 6.0381684 -2.5594056 -4.9602914 -1.1141624 -0.69187033 2.7094173 4.305377 1.242366 4.062064 4.7728243 1.5363029 0.79839903 1.4766773 -2.3321898 1.5041326 1.4076605 -2.7585025 -5.228727 -1.8477123 6.4672947 -2.2547736 -1.7576308 2.6846418 5.727101 0.5619833 2.6275973 2.767303 -0.14003691 0.63494056 -0.93030185 -4.2413187 -3.345628 -1.3494977 0.4874222 -2.733606 2.5179188 4.6796947 -2.4341753 2.1270216 -0.52056146 -0.3772813 0.090348884 2.3953147 -1.038048 4.138263 -4.2461677 1.0545037 -1.8791305 0.539906 -4.2438655 3.6009727 2.7838345 4.6657114 0.406875 -1.2175132 2.8780887 3.3310497 -1.6344912 -2.0411427 2.8437376 -0.8804252 6.163537 -1.8900306 -2.2065208 -5.5320597 1.379806 1.6242092 -0.118279204 2.6597364 -0.06453535 0.3001341 -3.691711 0.28520632 -1.476071 -0.80830866 -2.1672606 -2.4174526 1.554779 -0.41343188 0.42169568 -0.6055642 0.6605085 4.3590994 -1.4992257 -5.0512524 -6.3027134 -4.0818806 1.6107881 -2.2422554 3.3108275 2.093791 1.9930768 4.853755 0.33980483 -0.8614182 -4.5759406 -0.57045054 3.8481388 -5.0223875 6.041236 5.436879 1.9225531 2.5987096 5.2541423 -0.4153556 -6.7729573 2.3947868 5.3348093 1.2414322 -1.8160588 -2.6572618 4.743086 3.2758238 -2.8571699 0.7974935 2.1190865 4.3714023 9.638067 -7.8421626 -3.282262 3.8333898 -5.8189654 2.9363046 6.6927304 -5.016887 -10.12072 2.686601 -1.3917183 -0.22214484 2.850078 1.873554 3.4492521 -5.8694553 -0.9073906 -0.30584332 -5.4192066 -3.1831818 1.2740629 -3.8366458 11.0576935 4.164336 -2.0134056 -1.6964995 0.23465937 -1.6006348 5.1742806 -0.574156 3.3756988 -4.120165 5.272279 1.0703526 -5.290425 -1.136925 7.391405 -2.7622504 -3.1036026 -0.19461788 4.969502 0.3871156 -5.163638 2.518208 -1.6097999 -0.23391955 8.472685 -0.5876442 0.25624046 -3.9138339 -1.3758594 -0.20138659 1.0420992 -1.1631266 0.74555475 -0.82092935 0.4199663 -5.7214146 1.9585017 2.9818661 -1.5563596 1.7997713 1.4940591 -3.165974 5.6693716 3.199067 1.5953441 5.9169 2.7390506 3.5234823 5.2206078 2.5540967 -3.4313498 3.4672954 1.0752285 -0.41490594 2.9120078 -8.721478 -4.842174 -1.5399503 -8.686243 0.40953815 2.9908876 -1.5123619 0.2000478 -2.0240207 0.5858392 7.4170647 0.531694 -0.85988265 -0.62123615 0.02609381 -1.2601998 1.0393618 1.2495315 -0.88671076 1.1956304 -3.8563907 -3.1137733 -0.61948085 -0.23058428 -1.9629016 2.9803872 -1.352228 -5.947438 0.7093525 3.8430774 6.467587 5.1953053 0.21335037 -3.6571107 0.76616764 2.144673 -5.138489 -0.84035206 -3.313213 -1.540335 -0.7402575 -5.1758556 1.1673094 -4.336753 -1.0756147 0.009762108 0.39189336 1.9950142 2.7985673 0.34183925 -0.9752356 2.9910386 5.779025 9.215737 -4.4944673 1.0674566 3.2543886 -1.8861818 -1.0041268 -5.305683 -4.8883224 -5.131411 4.361519 5.07387 -2.394227 1.7647779 -1.7451909 3.13265 0.13211861 5.062595 0.6641442 6.118631 -4.430669 0.74149334 -4.8385878 0.26474524 2.4013627 1.0788366 2.0792894	Benzylpenillamine is a monocarboxylic acid that is D-penicillamine in which the amino group has been replaced by a consisting 2-benzyl-1H-imidazol-1-yl moiety. It is a member of imidazoles, a monocarboxylic acid, a thiol and a non-proteinogenic alpha-amino acid. It derives from a D-penicillamine.
45480655	-10.532753 22.559874 15.072071 -5.943414 2.3260763 -67.323235 7.799278 1.1581327 36.431747 16.068562 2.6666486 -17.471346 -29.730602 13.661841 14.806017 -12.285126 14.223119 -28.865057 -76.71022 37.7114 -23.238327 -53.284676 -39.6756 -20.06999 -28.035385 8.261206 12.200772 20.716244 3.760626 -23.4815 7.800555 -11.435005 9.671515 30.696997 54.680386 2.8473222 -17.237371 36.38004 9.951083 4.9441934 -35.848774 12.70863 -6.2256155 4.549747 -13.0183935 0.44146788 -2.8423626 25.112175 -6.091667 70.38634 28.336546 -9.968816 35.08196 8.843424 52.38321 -1.5591381 -10.289815 32.364315 -13.348235 -8.544131 16.058037 -23.731777 6.2548933 17.79313 -23.17743 3.0636082 17.9275 11.61304 -0.1630201 -23.207783 2.8005877 17.054483 -38.721493 12.950485 -4.0262995 -21.539795 -59.309723 34.64177 -3.063856 10.805646 -35.912018 -26.745983 -19.897913 11.485792 21.85688 -11.234101 29.134418 12.359184 27.41479 -8.478085 -5.286669 2.5975392 -1.5248232 16.337486 -9.768867 -14.443138 29.715708 8.031028 -1.9051872 -12.521343 33.62533 -1.483766 -47.031242 -4.2400765 26.35331 10.706026 -5.9816 0.87843066 5.0639386 21.052557 -26.203135 18.036755 8.408878 -4.2642274 49.18087 -31.166891 -12.450356 18.603827 34.58287 27.784357 32.03267 10.240687 -38.81143 -12.827178 24.63539 -65.66865 58.388607 30.66084 -38.642204 27.657804 4.2273264 15.592573 -44.995216 58.585743 69.05573 13.724168 15.536053 -12.43182 58.29176 43.849854 -26.20684 -2.2862494 12.059366 19.711302 75.87789 -30.756138 -23.05536 57.469585 -41.930847 7.1806583 27.454927 15.276571 -34.51926 13.107288 1.799358 17.677282 62.9136 35.352493 67.80946 -14.106845 -65.375984 2.2936807 -31.398094 -4.9701934 21.200504 -13.449679 92.50807 27.39508 -40.963127 2.447722 25.42224 37.720745 29.094805 -8.185185 -10.205075 -0.82396454 49.30443 45.5069 -12.31464 -13.159827 -30.574629 8.159195 -33.08108 3.0343525 4.9864097 -11.417049 6.010071 -25.07299 13.704861 -0.030031629 25.941027 20.900747 8.645625 20.47062 -0.69261974 23.989475 6.424416 4.530232 8.412605 8.300038 -2.8316305 -7.1672535 18.494331 47.118534 15.717599 -4.558336 -4.1911707 2.7468286 -1.1360011 27.730381 5.804182 -10.563852 -23.472664 -12.880884 -15.12836 28.795555 -11.907531 -1.7481073 17.387611 -17.152166 -6.082743 3.1688516 -5.7698345 31.936863 -18.008064 -29.660099 -32.55401 12.427055 10.020379 21.15485 -2.7248228 9.946257 4.4700794 1.5187458 -3.898484 5.7259574 36.23759 -3.7880821 -45.921066 -19.434967 -5.4749045 -1.9998873 -0.35192508 -12.43999 28.022589 5.434743 4.5482316 -22.246302 -12.197217 -4.4744835 14.852624 12.586388 -19.337431 19.083569 17.768637 26.603767 3.3566935 -50.82139 -18.468304 10.026097 -20.321312 -24.914845 9.090113 -6.566719 8.385426 -13.060067 23.53912 21.853016 38.626804 -10.046209 2.3884861 2.8117728 8.631954 6.477553 52.565136 44.070965 -5.9886703 -22.966547 23.155054 20.884563 -1.4906454 -8.03418 6.9597545 1.4515193 35.335278 -29.737171 -17.887358 -10.55072 40.892216 8.986426 25.615803 -20.478436 57.98544 -7.854884 15.326242 -53.158176 -10.368406 -11.129127 30.883167 14.719889	N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion is an amino acid zwitterion that is the zwitterionic form of N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine. It is a tautomer of a N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine.
56927730	1.0456808 4.648973 0.79396534 -5.9146867 2.4528277 -5.5295954 -1.5486876 3.8345256 -5.5179105 3.1172013 3.0417094 -3.5733137 2.2884867 -1.7454331 -0.0022001117 -3.9776514 0.17374101 1.0779192 -4.437911 3.7727308 -6.2128105 -4.298079 -2.1904685 -8.097236 -1.3010995 3.570829 3.189741 3.2691047 -3.1282551 -5.985726 -1.3156767 -2.5734596 0.52886593 4.7663946 1.2357525 4.3228655 0.42439413 5.623531 -1.6943817 7.040293 -2.926549 -2.1458058 0.4167644 0.1885643 -6.416529 -0.35517216 2.5163667 -0.36961198 -2.167821 2.4219456 4.5188184 3.1431096 3.191071 3.59721 2.102232 -1.4930917 2.9500122 -1.0760443 -0.9198779 -2.0235355 0.015770458 -3.1128237 4.9936504 4.479592 -2.1776056 2.731897 0.33249834 0.08237085 -0.5289285 1.0753772 -0.23360844 3.8021152 -5.9918547 0.08037911 -2.6407568 -0.8804736 -4.085448 -0.10345551 2.14574 3.773139 -2.916726 -3.825342 -1.2599066 4.379572 2.1844618 -0.8507028 1.4301193 2.9031909 5.572497 -0.2318419 -1.6759385 0.5104594 -1.1623421 4.3967953 -0.4709578 0.92708004 0.96753854 -0.9877 -1.5569129 2.4035316 1.8923235 0.2517613 -3.3107183 -2.1951513 -0.3858477 -1.3175564 -0.5399603 -0.96492493 0.43859094 6.264368 -3.720733 -2.9280932 -6.9382195 -0.59961677 1.1593169 -2.0865955 2.8841748 3.3351078 -0.23032 5.4982533 4.889602 -2.40257 -3.562866 0.079971045 4.817559 -7.6374264 7.1276712 5.5528965 2.0408313 5.016459 8.294805 -0.92185533 -6.012504 6.150327 5.608447 -1.8007137 -1.960668 -2.587156 7.255931 1.3708924 -2.9569294 -0.1967386 1.9066488 4.7186937 7.858905 -8.750583 -1.5590682 5.0121455 -7.404885 2.102788 4.039466 -1.7529142 -4.1554103 2.9576447 -2.6434488 -1.5122216 5.3190737 3.1553009 6.3022547 -5.537587 -5.1766586 -0.7170762 -6.019393 -4.7569504 3.504053 -4.278718 7.8849764 3.6960626 -3.1825163 0.09806898 -0.95553654 2.4925876 3.3238764 1.1868275 0.38672206 -2.8103774 8.875632 5.6612673 -8.241261 -7.5503883 6.8591676 -0.7125744 -2.4451776 1.5066842 6.196427 2.2408428 -3.2464457 1.544789 0.53989094 2.3346846 7.8807144 4.27589 0.4871153 -2.3879673 -3.6260736 -0.70502996 3.0139418 2.7952971 0.7611803 -1.06019 -2.3402956 -6.436535 3.7114034 4.419528 -1.3542489 -2.0447598 2.573817 1.3859189 3.1152654 3.6681542 0.5688236 2.3018773 3.052031 -0.74780357 3.7934117 3.421625 -6.3305163 -0.58408093 1.7869045 -1.583736 1.7688955 2.3241985 -4.018505 0.98539376 -8.916321 0.68362087 -0.44340712 1.5609822 -3.41462 0.92714095 0.4059145 2.2900155 -4.1597815 -3.8307345 1.5372701 1.5519809 2.1915781 0.04878216 -0.46979877 1.3491381 4.1731606 -1.6594208 -0.5216723 -0.9357331 1.7267946 -1.871942 1.5143682 -1.5963242 -4.0383053 3.9407914 5.7617493 4.5389776 0.9651084 1.1296409 -3.7116141 -0.575651 6.2224317 -3.1262934 0.84071803 -4.048707 0.29685214 -5.0569177 -3.2827487 -0.48785552 1.1124644 -0.45751613 2.2021146 3.0209672 5.3599615 -0.54162514 -1.9093544 0.4816726 4.5989614 4.570982 5.5669184 -3.12705 -1.0588887 1.5488207 -2.433233 -1.0383384 -4.1942286 -0.631047 -3.0283504 2.3148222 5.2696505 -0.20183554 3.2460437 0.50653 2.8837306 -1.8773992 8.703495 -1.0481128 4.314876 -1.5669723 -0.5523348 -6.938449 1.0989492 2.4674115 4.3108387 2.8126888	N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide is a cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid. It is a member of thiophenes, a monocarboxylic acid amide and a L-cysteine derivative.
50900673	1.5403241 5.6085143 -2.8709075 -3.1459155 -3.3984993 -3.753562 -5.3290653 -0.11929064 -0.989557 3.6730483 8.324739 -8.359625 0.9360653 12.255549 4.76596 0.18311308 6.913837 -0.4644722 -11.117894 4.984256 -4.054202 -7.777352 -2.9828506 -3.3041525 -4.0080338 -0.07055817 -1.5456282 10.932078 -1.8168831 -5.3371773 0.90662515 -1.3976281 -0.58467436 6.453376 6.4125576 3.497315 -1.2693423 3.3508968 -2.4589782 -0.6759509 -2.7841942 1.10793 4.9136515 -6.567044 -0.13984096 -3.3426433 4.800154 -2.9597018 1.098347 5.9059124 7.29363 -3.7604566 3.5854614 2.986505 0.92976344 3.5825527 -1.9016787 -0.27070552 -2.7951696 -1.3451092 -0.78333616 -3.9595823 -2.9833534 8.292806 -2.3857465 -1.591917 2.8835075 5.124438 -1.882536 0.783528 -0.91549945 2.8825223 -5.940151 -0.77058184 0.18564108 -2.92408 -5.1191473 9.934334 6.6254244 7.5962296 -1.465931 -0.45455247 -0.052233927 5.0754156 1.1758955 -4.058258 1.6259102 -4.3657613 12.637632 -4.880886 -0.40069216 -2.278488 -2.1372802 0.38598284 -1.0309008 5.3285017 1.8316182 3.395148 -3.813825 -0.9097772 0.5469069 -8.965904 -6.8167157 -0.7718959 4.6390676 1.8976389 -2.9202132 -6.3276277 -2.164493 4.608393 -6.1716294 -1.9219344 -1.3792843 -1.7548727 5.7573476 -3.3872783 0.13231811 -0.73608625 4.219024 6.164912 3.6218157 0.8082328 -4.5252466 -0.49852243 7.747886 -9.709653 8.329127 4.2458997 -1.73916 3.809503 4.760469 0.5835243 -9.032982 0.32079697 8.939709 5.563271 0.1533179 1.1934193 5.7392683 8.48576 -5.6880074 0.13339463 -4.1313562 1.8196275 5.1196294 -7.243053 -5.2239685 1.7559754 -5.3799553 0.7249218 1.6547735 -2.4222379 -12.181931 2.9126267 0.5446243 -1.3539405 4.9629507 3.1355772 1.4550341 -5.9398985 -2.3069313 1.6316512 -4.2958155 -3.295446 -0.7349597 -0.84657085 8.1239805 3.9456115 -4.916315 -3.6764834 -0.17304322 4.3551245 2.127858 -0.47881424 -0.834185 -4.513513 2.4707658 5.0723925 -3.6230114 0.9173851 1.3163861 1.5289172 -7.2372108 -1.7702411 3.5820913 -1.5284467 -7.7715654 4.8434353 -0.15639067 2.505489 4.803467 3.5933301 1.573318 -3.4447513 -0.80123556 -2.3292277 4.112212 -2.0762916 0.3985114 1.4629358 3.243139 -3.9977884 2.6454487 4.637963 0.22696024 2.367174 1.2804322 -2.6533194 3.6094704 3.58985 -0.5175522 4.2122498 -1.4053676 -2.365201 2.6897721 1.9457166 -0.8051573 1.3655111 -0.111932576 -0.355291 2.453741 -6.6143966 -3.249112 -0.9911803 -5.157574 -3.4224527 2.2883074 -1.4394008 1.517824 -1.5889082 3.7563496 6.142211 3.1746373 -5.790538 1.6474434 2.1436567 1.5326788 -0.16256644 0.13179335 -5.370895 -3.0767493 -2.092113 -2.2545009 1.595642 -1.9454796 -2.9979672 2.3066924 1.4286181 -2.5660698 -2.1552296 2.2911568 3.3233314 0.78954035 -0.6898988 -0.8736731 0.90392005 3.2869875 -3.1183753 2.281461 -1.8406385 -2.6248713 -1.7277191 -6.662636 2.183628 -4.595716 -1.0907402 2.4761465 0.27379614 2.6139753 1.0426283 2.418757 -3.1645455 -1.3776371 9.537791 7.8753304 -2.507853 3.1492057 4.524206 1.9268973 -4.1371875 -9.631688 -5.1742992 -2.8490262 5.5545316 4.7980995 -3.840186 -2.7750986 -0.12134205 6.357129 1.7378709 1.8416743 1.8193793 10.042613 -0.49686852 -0.6980349 -7.6650376 1.9064718 -2.1151347 -0.005522281 5.0780644	(+)-(5S,7R)-7-ethoxy-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of phenols, a tricyclic diterpenoid and an ether.
10337896	-0.32822242 5.3787484 -5.359554 -0.7477616 -4.4149675 -5.8147736 -6.4300404 0.81495905 -1.4112128 3.3413122 4.444561 -5.6623344 -0.67559236 9.87785 1.1144947 -0.8114234 7.373144 1.4949405 -8.369252 4.1644692 -3.6493452 -0.901748 -5.859531 -5.4577355 -2.4799979 -2.4609787 1.2202846 11.510898 -2.4290187 -3.3366494 -1.3958701 -1.425382 3.476706 5.0043263 5.9887414 1.6154928 2.0910912 -0.16881785 -1.4260437 -2.4673467 0.3637994 3.8980932 3.8605075 -2.604777 -2.5360868 -2.295496 5.6755676 -2.2292306 0.65118235 1.7799382 6.6200337 -3.1712158 2.609109 2.9766016 -2.921898 -0.6511018 -3.0525444 -4.0186563 -5.4766603 -2.340891 1.858036 0.78133696 -2.1803613 6.0031786 -3.9495254 2.006589 -0.6024511 2.6985238 0.97379804 1.3561454 -0.8385644 4.4769864 -3.0425975 -2.4219556 0.86183155 -3.2968237 -5.3112974 9.791713 7.109686 6.4434953 -1.6404963 -5.0353065 0.8265723 6.139365 -0.67755395 -3.280727 3.892293 -4.118302 9.602506 -6.584028 -1.3615963 -4.34667 0.3430763 2.6540265 -3.7787952 5.3950033 -1.1636138 -0.7734637 -3.9510362 -1.4466166 -1.702972 -6.7341385 -8.724006 -1.1688367 7.1261077 1.7656244 -0.09154536 -5.3585773 -3.1267812 5.190201 -1.7183589 -3.566183 -3.7458298 -2.769615 9.842109 -7.1992044 2.47708 2.5782516 5.873085 7.8774776 -0.6710327 -0.77715755 -4.7993712 -0.5205926 8.330816 -8.391385 9.61062 5.241058 0.05066164 5.641263 6.2416315 0.15551583 -11.9090605 5.9981375 11.414076 1.1816883 2.4620554 -0.2330038 3.5034258 9.619515 -1.6479864 -2.4815059 0.66647416 7.402841 8.475013 -2.9233847 -3.3919888 6.3032403 -5.0385456 1.1541692 3.8805323 -1.3577728 -14.356725 1.5056555 0.5123806 -3.2916622 5.744453 1.8719983 3.7200975 -8.630273 -6.6384387 1.2457227 -9.338654 -4.806074 -1.3458232 -7.781834 11.978066 5.937404 -5.3335853 -4.169995 -3.7009997 1.0184361 7.778492 -1.2871118 0.36331105 -3.3139408 1.7989516 5.9858155 -3.2323825 4.084104 4.6286836 0.5714058 -5.7542906 -1.9801514 5.1490974 -4.4813604 -3.6683779 3.288516 -0.84310067 0.3868604 8.385544 1.3395946 3.6360836 -3.009105 -4.181917 2.7041533 5.4142714 -1.7308373 -0.64663243 2.7776966 5.3964787 -7.6804667 2.3573153 3.6081593 3.7579036 5.233028 3.5320725 -5.212146 3.2636979 3.3773758 1.7350103 4.3702707 1.7913039 1.0868328 6.830875 2.8437529 2.0878036 -1.0927981 -4.56404 -0.46492082 5.0295353 -9.280688 -4.0346828 -4.2158875 -7.436783 -1.7609707 2.25635 -5.054497 -1.5482043 -0.7388296 0.18777655 3.0757527 3.7453687 0.071771175 -1.0745255 0.42473805 -0.91719157 0.22387294 -0.06877324 -3.6986458 -0.18609965 -8.010768 -5.8904915 -0.608532 -3.4891057 -2.042264 3.054695 2.3906722 -4.2655916 1.1479961 6.971047 5.261694 2.8697925 0.12944603 -3.863782 2.763947 4.5823283 -7.3300824 0.39788195 -4.5768785 -3.970072 -2.8819816 -8.748343 1.8550766 -10.294372 0.26587036 -1.7056417 1.0463798 3.7683132 4.883108 1.4889781 -4.0237403 -1.0218303 9.31647 8.915445 -4.472612 1.296106 1.7311615 -3.7557988 -5.888113 -12.25633 -3.5879698 -7.271236 4.283172 2.145548 -6.1977015 -1.6174839 0.27572367 7.7808256 1.5494041 1.4086846 -0.5059854 11.142161 -2.4543629 0.73450845 -7.1604624 2.3368154 -0.52608955 0.33737844 5.058934	Demethoxyfumitremorgin C is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid, consisting of fumitremorgin C lacking the 9-methoxy substituent. It has a role as a mycotoxin. It is an indole alkaloid and an organic heteropentacyclic compound.
86289664	0.4667697 2.1468294 0.01211068 -3.0104682 -1.7086099 -3.430122 -1.6191927 1.2623549 -2.2368135 1.8116394 3.2743666 -3.8423412 1.2412393 0.37971416 0.2247544 -0.87891126 1.0110385 0.47179875 -5.151631 1.5709405 -1.9697187 -2.799003 -0.42413405 -5.1423163 -2.4280949 1.5113326 1.5722904 5.567287 -2.2712197 -3.1315327 -0.08517249 -1.6494961 -0.8898434 3.1959028 4.676158 3.516686 -0.5737213 3.3349328 -0.88428 2.607935 -0.34358442 -1.7015963 -0.844345 -1.359137 -3.3721066 0.9240569 -0.19837448 0.58340096 -0.6541531 2.4416006 2.8623252 1.3601774 1.3989251 1.8824914 1.1581987 -1.075796 0.34009275 1.3949223 0.61857694 -2.1856816 -0.10450079 -3.649966 1.2560579 4.8121758 -0.25789416 0.6654587 1.8355762 0.63950956 1.5300652 -1.8754084 1.8445808 1.6780598 -3.336035 0.60963523 -1.7273024 -0.23587628 -2.8088143 3.1184423 2.1189196 2.5605867 -2.8320084 -0.5707262 -0.018931083 3.3635745 1.0708044 -2.2331464 -1.1367817 0.5263021 4.629913 -1.8054368 -0.27668768 0.05497493 2.2113981 0.3363479 -0.4713159 0.661018 -0.34442756 -0.44846112 -0.7594826 1.4625975 2.0999696 -0.15451731 -2.6647747 -1.6966172 -1.3342296 1.2975663 -1.6435769 0.9194509 0.6977266 2.1118383 -1.6944466 -0.8225101 -4.357909 -1.8453938 0.55327857 -0.87236875 -2.0132885 3.5191414 1.941566 4.0945683 3.4238453 0.7977652 0.10374832 -0.115814805 1.3056134 -4.889398 3.6912174 5.060344 -2.9375489 1.7337326 3.4071515 -2.0401511 -3.416625 1.2334496 2.9133813 -1.2770393 0.18335095 0.20622677 6.263394 1.041054 -1.4829717 0.3147688 -0.32166022 2.2793381 3.5646074 -7.048354 -2.1905587 2.96879 -2.480262 -0.033074394 -0.7371191 -1.2878604 -4.166269 2.0741737 0.5701248 0.29390725 1.5006068 3.1925156 4.7315717 -1.5948453 -4.1173053 1.7268966 0.061836228 -2.8377593 1.8830638 -0.41409004 3.0082293 3.59818 -1.5323426 1.2219969 0.023718953 4.2976317 0.022689387 0.89909184 -1.4615628 -0.20275256 4.8811655 2.4896977 -3.5119333 -3.7847693 1.0033125 -1.0507829 -3.4513109 0.46993944 2.7244716 1.6170714 -2.2286491 0.33227468 1.2752564 2.718007 1.9625208 4.562974 0.47144493 -1.1817696 0.977461 1.556626 3.1889696 1.130987 1.8599052 0.56502306 -1.2216539 1.1177531 1.2816834 1.5997667 0.23775272 -2.1642056 1.1729318 -1.3985122 1.7726381 -0.43848366 -0.26222903 0.6651984 1.1480407 -2.631471 1.4955627 -0.67115855 -1.2287037 -1.4098773 2.805002 -1.2336457 -0.949219 3.013363 -2.5052223 2.4337945 -5.510155 1.5817271 -2.482389 1.6778262 -1.5311381 2.6833367 1.2877995 1.7762659 -1.4019393 -1.6589484 1.04776 -1.5157032 2.5872428 -1.0774143 -3.021793 -1.9503418 -1.652374 0.20575473 0.53886294 -0.56450474 1.6513968 0.8868654 -1.3328614 -0.47344318 -2.2872965 2.0220747 3.2373564 0.61429405 -0.6443094 1.9126406 0.10222496 -1.8071263 3.768177 -1.7057666 -1.308226 -0.7572285 0.82538766 -2.2553542 -1.3159531 -1.020895 0.43550846 1.8054551 3.5670185 -1.1672084 2.3509395 -1.9452254 -0.8313915 -1.4723115 -0.09493673 1.5216433 1.2702684 3.7313979 -0.5922718 -0.08292872 0.91609 -1.6449146 -3.7100334 2.2497172 -0.18499415 0.5736488 2.326474 1.2491361 -0.4629287 -0.55675393 2.4816673 2.3867154 2.6046796 0.07280545 2.149854 -2.1398823 -0.46524626 -3.0235586 0.523386 0.35955897 1.6775081 1.8987921	(2E,7R)-7-hydroxyoct-2-enoic acid is an (omega-1)-hydroxy fatty acid that is (2E)-oct-2-enoic acid in which the hydrogen at the 7-pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
5363397	-0.26612532 2.0589516 0.13951735 -4.7772417 -2.441115 -2.673229 -1.9561083 1.2903082 -1.6985534 4.124304 3.571803 -3.0229354 2.0712483 1.6534952 1.8412371 -2.5376318 2.3506079 0.19592899 -6.3701487 -2.0259175 0.49453062 -2.8133621 -2.4100597 -4.6698475 -2.2016625 -0.531278 1.7621303 7.8272133 -2.3158827 -3.017406 -0.41776532 -0.70595664 1.0117781 0.93172085 5.254974 2.8679454 -0.9508523 2.6469011 0.29757762 0.051579684 1.9331707 -1.8684568 0.29166842 -3.0366204 -2.8896718 1.7258704 -0.064604975 1.8709518 -0.011327803 3.2231283 2.866105 -1.5854067 3.6208289 3.1824718 2.0997732 -1.1823488 -1.6693796 -0.3524763 -0.51388645 -3.524589 1.9408997 -3.1051564 0.4473411 4.7080717 -2.0077717 1.4934535 1.1546276 -1.7190781 2.7996657 -0.1532535 2.2270346 2.1381557 -4.129142 0.87465286 -1.5235969 -0.1006669 -2.8927908 2.2967076 1.0370264 -2.5942576 -2.5680826 -0.2963958 -1.50851 1.7725459 1.5669715 0.042052105 1.4287337 -1.103941 3.9348907 -0.90149355 -0.21454664 1.0626473 3.9742076 0.42082012 0.5779858 0.11611782 1.9990141 0.89468485 0.76156515 -0.66364765 1.923667 -0.43791348 -4.04914 -2.3399 -2.0223234 2.1604185 -0.7874308 0.6191587 2.5809338 2.3076487 -1.203188 1.0408283 -3.9169436 -1.8635375 0.23248945 -2.954371 -2.9098918 1.9908036 2.4146147 5.778976 3.9471824 1.1484225 2.8591828 2.1795404 0.59936357 -6.3970714 3.9549403 4.274542 -0.95284396 4.1060977 1.7545629 -0.31964794 -4.919069 3.3359237 5.005867 0.18603437 0.013958655 1.512005 9.614333 4.2922564 -4.3258553 0.5111452 0.14229584 3.1546395 4.0163736 -11.009694 -2.3512323 2.4934385 -6.2498813 1.7546666 -1.9405564 0.024391383 -7.1287775 2.882865 2.0567243 -0.4748593 3.909785 6.0427885 7.8287363 -2.6147044 -6.580048 1.6198742 -1.2958401 -4.520827 1.0243639 -0.21634436 2.80474 4.311795 -3.4613492 1.4174647 1.7399054 5.1205554 0.117708445 0.83828837 -3.2340288 -1.3218906 5.613445 5.144455 -2.7904847 -2.3527756 -0.94359434 -0.44506222 -4.3411803 -0.11972579 3.498405 0.5226798 -1.1024698 0.36731875 0.06531344 0.74380225 0.78054255 5.7606206 2.1275465 -1.206331 0.42706156 1.72051 3.9971323 -0.03026566 1.2185895 2.5311966 0.33846563 0.40469134 2.4018197 3.1215107 -0.11303684 -1.2938771 1.267977 -2.1326406 1.3415803 0.9396883 -2.1452093 1.6879375 0.01824075 -4.5888424 1.8796883 -1.2482975 1.2483338 0.06819813 4.1763515 -1.1356139 0.21632847 4.1833477 -3.1866739 2.5870972 -5.4501743 2.3795075 -2.02949 1.7856337 -0.12300672 1.2150291 0.7325239 0.7424195 -1.9299631 -2.1075377 1.0453565 -0.05753602 1.3217031 -2.2144 -3.3332477 -3.9278069 -1.0427593 1.1250772 -0.5809611 -1.6991229 -0.11777887 1.9388535 -0.8148868 0.31719685 -1.7389928 4.0985885 2.1275015 0.27302644 0.10410514 0.36786264 1.6005467 -2.3660939 2.012349 -3.442603 -2.0425978 -1.1083148 -1.9346062 -5.848425 -1.4677951 0.011336476 0.2677307 2.826813 2.9140663 1.9291239 2.2352583 -1.9611807 -2.2740781 -0.58420813 0.9983428 1.6241611 1.4446236 4.670812 -0.589984 -0.17410575 1.892506 0.32847363 -5.0599647 4.8649683 -3.348853 -1.1353604 3.5317514 -1.481097 -1.1894737 -0.2739902 5.5695157 4.113828 3.570151 1.3028646 3.8135104 1.3466007 -0.029038161 -4.0601645 0.77639914 1.7291071 2.7741628 1.7826922	(6E)-8-hydroxygeraniol is a monoterpenoid that is geraniol bearing a hydroxy substituent at position 8. It is a monoterpenoid, a member of prenols and a diol.
10219885	-1.1324869 3.2255812 -4.799009 -3.0260825 -5.198691 -1.4148998 -3.7841125 1.7029016 0.41361144 2.7494195 3.6796873 -5.1070147 3.41151 10.143101 2.5676694 -3.6603315 3.6930523 -0.6480881 -8.438766 -0.1512503 1.0307124 -4.129836 -2.1458502 -2.9958956 -1.5094974 -2.3503864 0.29526114 7.689268 -2.3193111 -3.4864907 -0.9138194 -0.32998335 0.85087764 2.584134 2.778945 4.819288 -0.49950436 1.3642092 1.0768837 -1.0102417 3.880621 -0.039511234 1.3177483 -6.0221186 -2.0196607 -1.8590666 1.5279907 -1.2583841 1.0048888 3.3706145 4.6707845 -2.2942805 2.2805314 5.4736934 0.65895283 -0.086606964 -0.50038654 -4.594848 -1.097681 -1.8580521 0.86357665 -1.0702649 -2.886629 1.9106941 -3.3294535 1.8580326 1.5373465 3.488609 -0.056088895 1.1243844 3.768158 1.3105161 -4.53857 -1.2850778 -0.84386766 -1.5184419 -3.747986 4.581419 5.0694 3.3927877 -1.5789984 -1.3667157 1.0457666 3.4333775 0.83926743 -0.2955205 0.9042603 -2.9692323 4.7872906 -3.2959464 -2.8641362 0.2667183 3.1442616 -0.1712484 -1.6625594 3.1964307 3.1370914 1.3434627 -1.2800663 -0.43428695 -1.145118 -5.8482113 -6.041892 -2.1330278 2.0779543 0.49523485 1.4212428 -2.4292855 1.0850277 -0.14986521 -2.59486 -0.51106524 -5.244689 -3.3473542 1.2312905 -1.0943406 -0.28829885 -0.6339115 2.0376096 4.8632464 2.7449632 -0.011656463 0.8654984 -0.52152765 1.7690444 -6.2145324 5.2766175 1.7019541 -0.38021356 3.5398648 4.371509 0.094707355 -4.8334465 -0.7677058 6.258357 1.4398277 0.8075071 2.6336803 7.1618156 8.048882 -3.827186 -1.2115573 -4.5119348 3.2784786 4.182271 -6.8377767 -2.0230913 0.25031507 -4.3348107 0.21483946 -0.09273088 -2.218708 -12.284444 2.728956 1.3633988 -1.7388427 3.5021904 3.876114 2.1706002 -4.96255 -2.4598846 3.7440507 -1.6450151 -3.774503 2.5247266 -1.3048711 2.0770655 4.091881 -2.1224463 -0.8941473 0.13694741 2.8711505 1.335418 0.09915665 -1.5746468 -2.3482778 4.2526703 4.10451 -0.9367043 0.94594103 1.3118526 -0.11747516 -5.5549192 -2.5567472 0.9616628 -1.6462595 -6.246207 4.695001 0.46709645 0.16571653 2.3935378 4.2962084 2.0702422 -1.8253527 -0.9830347 -0.77725714 3.0831077 -2.3945544 0.7476781 0.5939275 -0.8794804 -3.9043071 0.3991583 2.662042 -1.8284994 1.9035709 1.0843431 -5.028264 3.4342833 0.42405626 -0.46551883 5.6222887 2.2375689 -0.57205117 2.7714252 -0.99352396 0.647447 1.6720406 0.9358467 -0.44300544 0.45554948 -1.5157063 -2.3767996 1.9552846 -5.1794276 -0.4311361 3.9288938 -1.2944162 0.44468185 -3.4818985 1.2428205 4.065977 1.5929875 -5.4928284 2.1718917 -0.096566014 -0.026053652 -2.2789307 -0.2319409 -3.68835 -1.5076058 -0.6538235 -2.9813015 -1.589575 -1.7960789 -1.8777335 2.542651 -0.07692751 -2.449645 0.13844752 1.7518889 1.9591905 0.08059911 0.31124854 -0.18667836 -1.6478957 2.6769118 -1.4788437 0.7247559 -2.9549549 -0.9876366 -4.918401 -3.8783398 2.391438 -3.1011195 3.52881 2.79911 2.0408118 -1.1529704 1.1371142 -0.56857383 0.15556991 0.8185555 5.2647657 0.9433192 -0.71966225 1.9405155 4.2175846 3.3219333 -2.2252023 -7.695485 0.75196445 -3.5425293 1.9309819 3.7030063 -2.3254032 -0.7876967 2.1159933 5.1459403 1.6068525 1.0148566 2.6184566 5.126484 -0.504527 -0.12625477 -4.505457 2.7541664 1.0379148 -0.7174916 3.3799539	Plastoquinone is a polyprenylbenzoquinone that is 2,3-dimethylbenzoquinone with a polyprenyl side chain at position 5. There are several naturally-occurring plastoquinones with side chains of different length (containing between 6 and 9 isoprene units).
62156	1.3789465 7.194177 -0.87063384 -5.2099247 -0.74014604 -5.9851627 -8.85498 2.9130845 -8.917536 5.702233 7.4650927 -6.5365944 0.9798257 6.912522 2.4429648 -3.716884 6.1505337 1.064441 -7.3107324 6.3841095 -5.8083525 -0.060340732 -3.8049302 -8.350207 -0.9314896 -0.7116626 -0.86028945 9.313299 -2.7363734 -8.177917 -1.7976575 -1.4236223 -1.4633664 5.08639 1.7670314 3.7036996 2.3932307 6.8981886 -0.12472228 1.376091 -5.878773 1.6053274 7.300219 -3.426326 -4.6131964 -1.8693129 5.6471367 -5.175483 -2.6313581 2.285943 8.531966 -0.8365718 2.2279632 2.2337332 -3.9761562 0.62151456 -1.6345323 -4.946581 -6.574951 -0.32843795 1.4680033 -2.552748 -0.8767489 8.80104 -1.9230521 3.998183 -2.9029644 -2.4937606 1.0065515 2.7270043 -2.080713 2.6320689 -4.503244 1.1708963 -0.84248996 -2.0487819 -1.1145713 10.023387 5.3117023 8.988409 -0.860851 -5.143635 1.3922172 4.3299956 0.6675186 -4.958631 3.0492969 -2.3528128 11.209075 -1.6117227 0.73614305 -3.5919209 -2.3278427 2.594733 -1.3281153 4.4900837 -3.6746972 -1.0818208 -6.1912303 -0.11353842 -3.0830722 -5.475263 -5.6803956 -3.262795 1.0017571 3.566575 0.7426905 -8.971411 -0.726321 5.6464972 -3.1333477 -3.7837484 -7.743784 -2.5920737 7.6837792 -4.054342 3.8916597 3.2805846 0.17656857 6.402091 1.2525086 0.3703623 -5.9451394 -0.43728596 9.807267 -11.332355 7.184517 7.68617 4.295123 3.78154 8.863274 -0.98984784 -13.041061 7.213855 7.101742 3.8709838 -1.6933345 -3.4095101 4.844558 3.8355777 -5.2076836 1.6005503 1.0696259 3.6277046 10.503998 -7.616747 -3.5103528 4.1264834 -4.708103 3.7815685 7.4841847 -6.3460937 -10.360522 2.5283823 -1.7980531 -0.40677166 2.709148 1.4790874 6.333801 -7.799356 -5.3979564 -1.7696927 -8.219706 -3.8706894 1.458245 -3.5997965 14.666777 6.1248937 -5.908454 -0.6035919 0.9778187 0.26709074 6.2133837 1.8280824 3.8456948 -4.3533607 6.13071 3.1693177 -10.717904 -2.774939 9.096036 1.9803804 -7.7722454 1.3827237 6.098334 1.5809307 -8.54029 6.0522738 -2.9631336 1.560702 9.829793 -0.60150695 1.7540655 -5.2214446 -4.0816894 -2.7169406 6.192782 1.4633875 0.68111175 1.9505824 0.5127343 -7.6938453 1.2873709 4.279693 2.9034972 2.0700064 4.876371 -1.056854 4.6602383 6.616455 -0.7507592 4.858809 2.4442627 -1.2918924 7.5548167 0.10283869 -4.4754558 -0.8056854 0.12235939 -0.43939292 4.607548 -7.6468334 -7.358683 -3.409076 -10.089829 -0.63238895 4.6814966 -0.57737416 -0.21141653 -0.62224406 2.75164 6.7625256 1.5668918 -3.109501 -0.059648983 3.1848822 -2.112406 -0.084681556 -0.6677151 -2.8135493 -0.033895656 -4.679287 -5.844683 0.3332968 -5.411486 -5.4993744 3.3086882 1.3312813 -8.4951 2.221798 5.1453376 5.63635 5.6809764 -2.1533732 -3.2889144 1.7177579 4.441809 -4.8162723 0.38544604 -8.477103 -2.3836486 -2.0679328 -6.9248466 3.1950624 -4.622323 -2.2120461 -3.2773938 -0.63614106 3.1374724 4.8512573 -0.6168796 -2.2099886 2.0629086 9.482176 11.681592 -5.528206 -1.4683573 3.3868618 -2.1367366 -3.23419 -11.647539 -7.469751 -6.967688 5.5402594 4.102694 -1.751473 6.393424 -2.209032 5.0657406 -0.93817973 4.306179 0.45337996 10.001639 -2.8986027 2.251825 -7.7588663 1.8539656 -0.29307342 1.2023934 7.3503675	Carfentanil is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid. It has a role as a mu-opioid receptor agonist, an opioid analgesic and a tranquilizing drug. It is a member of piperidines, a methyl ester, a tertiary amino compound and a tertiary carboxamide.
6508737	-0.40845793 13.104017 -10.318707 -4.0908637 -10.439914 0.6079544 -7.038045 5.962788 -1.1262445 0.10848269 3.255092 -12.137842 12.65177 29.425331 2.0057995 -7.8166165 14.91215 2.971659 -19.286516 4.759471 -4.0916004 -5.7943177 -1.430378 -14.840947 -7.6218357 -2.3844755 2.5708516 14.407316 -10.214722 -6.549575 -6.376645 -0.4494364 6.5264115 11.624472 9.53173 13.569579 0.93149924 7.7906647 -2.5697122 2.1557956 5.225875 -6.6180897 0.013853848 -15.37957 -7.7151413 -2.3083677 3.5613732 -0.71807957 2.4945683 1.7447615 10.718084 -3.2141757 7.1369486 16.985556 -0.6692367 -1.7997448 -1.6790793 -9.532356 -3.2331061 0.12377098 -2.1449423 -1.6172806 -5.6197176 12.243225 -2.1910732 4.0171256 -0.6902801 10.62057 5.093965 -6.6639934 11.951891 6.7027173 -13.181883 -10.042127 -3.2922752 -4.9110174 -13.149624 16.268272 20.215233 18.595352 3.037983 -10.405402 8.200523 12.708519 -0.9362543 1.1110334 0.32914364 -0.32325506 10.346906 -10.869577 -10.614797 5.32593 8.983488 -0.06391187 -6.054101 8.25273 2.438882 0.6030488 -5.0129786 2.866131 3.8098943 -16.51285 -17.491009 -7.7836714 1.4293365 2.8771892 7.802472 -6.017426 3.6168118 1.3103762 -3.0856476 -2.916222 -17.911638 -9.580332 0.7229644 -4.231764 2.9485345 -5.1721253 4.9409657 15.77974 10.895215 -2.674365 -12.786072 -8.026744 11.371468 -18.107758 15.027531 -1.9441962 1.3663387 9.327593 12.874359 -12.507684 -16.482594 -2.286083 22.19304 0.7876614 3.3660312 -0.33631706 20.477137 17.705502 -7.2473297 -6.095134 -3.346262 12.8551445 13.646152 -10.676044 -4.5498867 8.192561 -12.826945 1.8806858 1.8517395 -2.2915688 -40.32234 4.6566334 0.54610825 -8.6191845 9.964574 12.389289 9.007862 -14.756533 -5.6904964 12.0054865 -8.668485 -7.6326942 9.864333 -3.201592 7.4747305 12.450869 1.7601013 -0.40364882 -6.509821 4.7878137 6.3785143 -6.2688775 1.7667854 -3.8177211 12.698699 4.074619 4.0602117 8.174342 8.08481 -5.8770375 -6.5148096 -9.136357 11.741934 -13.6725645 -20.461788 9.660257 7.748289 0.42837203 19.62917 14.477118 -0.15642232 -6.755511 -6.7560625 3.7088475 8.187107 -7.612628 3.6672509 -1.7702317 -4.726513 -10.040676 6.8671207 5.5260286 -6.7090273 0.22958663 2.0473316 -13.906094 11.934199 0.739316 3.4372406 19.27013 11.144591 -2.041295 15.182184 -5.8359685 3.8784924 1.6119192 5.3373795 -0.7366469 0.39946684 -7.835979 -11.353442 3.5368443 -22.898342 -2.4847894 10.14138 -10.9645605 1.2505565 -10.566883 1.2678907 8.935107 7.879345 -13.798558 3.2937267 -4.9261427 8.262168 -2.3815591 4.7757807 -2.5060387 5.9088826 -10.36461 -5.41463 -6.9527264 -1.3570449 -4.1406097 5.974111 2.5334594 -1.1314561 5.8205748 11.181826 6.697129 -1.035509 2.6116955 -1.7265848 -0.7276521 15.791355 -10.785025 -2.8362522 -14.487787 2.359719 -11.379945 -14.181343 0.5865005 -17.73199 9.621741 7.090361 -0.70110685 1.8822762 3.8821192 -3.5526493 1.1708894 8.047924 13.825932 -1.6695745 -4.5369525 6.601498 15.725973 2.8001628 -12.465956 -22.499247 -4.7732844 -12.528341 5.0036683 7.955872 -6.382637 -2.6480432 0.94697946 14.57169 -3.2405562 1.7639405 3.0097556 14.425749 -3.344794 2.7972426 -3.554133 6.3598948 2.261781 0.89980215 6.1935735	Bilirubin XIIIalpha is a biladiene that is a linear tetrapyrrole and a regioisomer of bilirubin IXalpha, in which the dipyrroles are of endovinyl type only. It is a member of biladienes and a dicarboxylic acid.
25256842	2.9007106 9.532306 -7.104938 -2.1640184 -5.5921373 -9.677468 -6.078328 1.5480726 5.0759377 3.454665 9.601208 -7.9443197 -1.945482 19.004976 4.82297 -2.7029684 15.739521 2.2577162 -20.072058 5.7051296 -1.6623507 -17.307419 -5.569145 -0.06804702 -3.2729523 -0.15661809 -0.1618931 17.175323 -0.76768076 -7.051951 2.7797608 -2.867498 5.311494 9.802071 9.242818 3.9607875 1.2157724 4.8301773 -4.4914618 -6.612926 -3.009146 5.745556 7.916387 -13.172127 0.38639486 -7.8780584 8.474045 -5.537134 2.1018138 8.160215 10.34935 -3.5750403 8.074259 6.507864 -1.0290202 10.0659895 -8.589702 -1.6391933 -3.7039268 -0.50199103 3.373697 -3.9555805 -6.495585 9.297021 -5.153627 -3.3716283 7.300581 12.152236 -1.412682 2.292554 0.60562634 -1.98208 -4.5013747 -1.5898294 4.190432 -5.805291 -8.930067 19.071344 12.940917 12.88047 -2.2947083 -5.936457 2.696685 5.7563357 1.4075593 -6.0104704 1.067756 -9.733417 15.407395 -8.83892 0.40356943 -3.6503282 -5.425741 -0.14354232 -3.205634 7.2635255 2.0418448 5.6364703 -5.451526 -2.6934032 1.1395085 -18.775238 -14.31859 -2.3904305 12.430093 6.6012287 -2.9837692 -8.493948 -0.50991976 1.8151811 -8.494135 0.07386342 0.09367594 -3.3581173 15.216167 -7.624609 -0.014521748 -4.868816 8.532533 12.54499 5.9975743 2.3999684 -8.168127 -4.8145633 15.380344 -16.232357 14.491574 4.832885 -7.529313 11.195735 4.2328596 3.3666816 -16.039568 4.2005067 23.92883 8.848625 3.3306952 1.4313272 8.13031 19.309006 -3.7558632 -4.235044 -3.9937358 8.03554 9.275871 -7.847777 -9.074129 5.1256733 -12.225877 -3.1934497 6.6968136 -3.3196964 -23.753527 5.9599123 -1.9007764 -2.7518523 11.524796 2.1886568 -0.18940446 -12.889837 -7.0914645 3.7621443 -5.828441 -5.9274144 2.5493686 -3.1057556 20.626656 9.961297 -9.322548 -11.369458 -0.8772712 8.915003 8.134148 -3.110267 -4.493449 -4.187528 4.3515835 6.5222316 -2.35862 9.938927 -0.13982913 -0.869561 -16.342539 -3.8835597 3.1243544 -2.8329592 -10.05247 7.117152 3.3338296 1.6757449 5.2025943 3.3898911 1.7539878 -0.6432792 -4.301917 -0.9858293 10.287387 -4.070833 0.28174534 3.0183294 3.190352 -10.534185 4.185351 12.378605 2.93347 2.764035 2.0786731 -6.10193 6.752082 2.654738 1.9675347 6.999349 -0.6156006 -7.9284124 4.0506387 2.9284084 2.3023589 2.6468015 -2.6105826 -1.148427 5.22132 -14.068429 -6.5738144 0.68210566 -6.4112625 -8.755357 4.5484896 -3.9519901 3.7745285 -3.2495744 9.084185 7.948508 8.186138 -1.7842864 -3.683108 -0.8131511 0.28774178 0.90195346 -2.7387602 -12.054007 -2.47599 -11.557694 -15.837834 1.221343 1.5519896 -5.818661 3.4474635 2.7696266 -5.2305803 -6.5775733 6.773276 10.112501 0.7197739 3.5915523 -2.5934432 2.5493166 9.074654 -7.666413 0.47316524 -5.7488084 -5.322078 -6.666976 -7.9716997 4.509089 -11.032765 -1.4725858 2.9496093 -0.6074172 4.917635 4.301888 6.5673947 -4.875028 -0.5621933 15.546064 12.122439 -1.210015 5.39334 7.7873273 -1.3303951 -3.5233383 -22.795877 -8.56266 -6.7207828 12.515936 7.78784 -11.16759 -7.4271727 -0.21911818 18.794989 5.1672015 1.3711392 -3.1760368 19.940042 -0.6650571 -2.3348885 -16.96938 6.9103184 -6.680449 3.422672 11.669703	Monodictyochromone B is a chromanone isolated from the marine derived fungus Monodictys putredinis and exhibits inhibitory activity against P450. It has a role as a metabolite, an antineoplastic agent and a P450 inhibitor. It is a gamma-lactone, a secondary alcohol and a chromanone.
16718874	-0.41162494 1.5537648 -0.45604348 -2.142817 0.11122854 -0.45122582 -0.6241615 0.43810093 -0.50414425 0.6546271 1.1558708 -2.254156 -0.8240043 1.2310241 -0.34641528 -1.8024213 1.112533 0.24230435 -3.8397589 1.845867 -1.4860684 -1.6841999 -0.9354048 -3.6852539 -2.0467935 0.8795958 0.06782809 4.315568 -2.025104 -1.9531894 -0.20625162 -0.5815973 0.36047554 3.5414493 2.1028652 1.6816359 -0.71141815 5.5680737 -1.3501762 0.77087784 -1.8075415 0.10945608 -0.4067086 -1.7095014 -2.9611037 -0.7969835 0.5982856 -0.48166654 0.114865705 2.8533227 2.274015 -0.76506734 1.5001738 1.1625397 0.73638165 -0.37768507 0.24506868 -0.7725471 -0.40036017 -2.1937075 -0.39292532 -2.5854957 1.0061903 3.7052047 0.2847264 -0.1704936 1.0507978 -1.9206266 1.7078929 1.0111223 0.7121186 1.5127023 -1.461438 1.3349495 -1.2630409 0.06614745 -2.2543569 2.9445195 0.30003858 1.3955586 -2.147439 -2.0989683 -0.62369204 0.10276007 0.47627866 -1.2218783 -1.0233678 2.1338189 5.778721 -0.9893696 -1.5870105 1.4139379 1.4499487 0.71019644 -0.53235316 -0.17728606 0.9153479 -1.6840657 1.6505567 1.1317067 1.6459553 0.051181376 -1.5550051 -2.1861744 -2.309128 1.2997653 0.53004396 -2.4184496 -0.0040423013 4.5148516 -2.6608973 0.23587291 -4.0171795 0.4287151 1.0071967 -0.1984324 0.4199605 1.1116494 -0.28072906 2.8522382 2.4661803 0.6499875 -2.7986875 -0.3436159 0.8455293 -5.888515 4.8129005 1.9458286 -0.9605838 2.5518858 3.8827558 -2.4504158 -2.1931543 3.4963963 2.7111995 1.7551665 0.16402501 1.4402385 6.155639 1.7030479 -2.6433082 1.1826261 -1.1678389 1.0592957 3.8278959 -5.756206 -2.0182965 4.2630043 -2.8938134 1.5234321 1.3646708 0.8324058 -1.6837131 0.48704237 -1.6008021 2.2992074 3.4145446 3.7293537 5.4227486 -1.4068205 -5.316673 -0.56937504 -2.6469378 -1.7610514 2.887051 -1.6795624 4.0891376 2.7914314 -3.327262 2.7432835 3.7580707 2.699467 1.4945517 -0.79108876 -0.55569357 -1.3863947 5.26937 2.7545078 -2.8692427 -3.5754802 0.53802484 -0.3085217 -2.3429127 -0.064404905 2.2380412 1.5573946 -1.2650437 1.4813219 0.5254049 1.7189765 1.9988339 3.0872931 0.30527192 -0.1601333 -0.5015466 -0.4977756 0.7465628 1.6416811 1.3716432 0.35388732 -3.875292 0.5652528 0.8605639 3.1610386 0.28248295 -1.3137981 -0.55141854 1.0951104 -0.70083916 2.1137578 -1.8141762 -1.3082361 0.041142374 -3.5118096 1.24451 0.38649088 -2.6406271 0.37321883 2.3418357 0.75056225 0.38709238 1.8386842 -2.5510516 2.1720424 -5.0280747 -0.5650413 -0.28842795 1.5518919 -0.90880066 0.24106681 0.72170854 1.4118474 -2.168947 -2.2779896 0.033726268 1.2173741 3.4318593 0.4530681 -2.5411942 0.044688445 1.8402356 0.9655672 0.35978454 -0.8577312 1.5321248 -1.5472282 1.4078274 -0.40488708 -1.1854087 0.57552266 1.518688 -0.06086058 1.2998834 -0.38555303 -0.5328927 -0.5584407 1.8307556 -3.3017128 -0.52846783 -1.577394 0.65532637 -2.407386 -0.38683975 -1.1804276 3.1357296 -0.20408046 -0.10675509 -0.8430377 0.071972795 -2.0430703 -1.5054623 -0.41401726 3.2194 0.50819534 3.3525023 2.87666 -1.5023607 -3.2195377 -0.0050646663 -0.09932001 -1.7933761 -0.6241936 -1.3034348 -1.4125532 3.246484 -0.48308337 1.2229283 -0.6237947 2.3161297 0.3734302 1.9229903 0.083176434 3.592997 -1.2724402 2.4852388 -3.1049154 -0.42801437 0.3779866 2.0309994 3.0299635	3-(2-methoxyethoxy)propanoic acid is a monocarboxylic acid that is propanoic acid substituted at C-3 by a 2-methoxyethoxy group. It has a role as a metabolite. It is a monocarboxylic acid and an ether.
115127	4.6539392 6.0125585 -1.2638829 -3.334422 -7.818152 -7.138089 -4.7265425 0.31219363 2.310138 10.8481 7.3112416 -9.480519 -3.3608139 13.511409 3.2503278 2.2126307 12.992472 -3.7306862 -15.246253 5.880364 -8.2587595 -14.946094 -8.475651 -3.1919396 -10.679917 2.4730883 1.5951571 18.369793 -1.7587451 -7.409677 1.4454128 -0.20506713 -1.5518012 9.983868 13.34052 3.397136 -1.3601097 5.402189 -7.794111 2.237553 -7.284358 1.8149474 12.526906 -3.3142538 -4.9764256 -1.1428033 3.6696672 -0.13159782 -2.48635 7.6311507 7.456448 -5.4910893 7.048475 0.46616542 3.7144523 8.736554 1.4428444 7.3661337 -1.7261114 -3.6657388 7.1086316 -10.835907 -0.16408277 16.223385 -3.3519788 -4.704786 5.610108 4.9220386 1.6575825 -5.2201495 -4.9808493 4.6706505 -10.674545 1.6075191 4.793102 -3.4989638 -3.5931075 13.364144 5.540395 5.3976884 -4.597515 -1.5055933 0.7058884 8.124084 3.7902253 -7.3901143 7.1405015 -3.2484486 14.632345 -4.227381 2.9102545 -2.5927262 -1.5138109 0.9190041 -2.1177363 8.316918 0.7993741 4.995009 -4.8920302 -2.4866219 1.6568067 -6.0806007 -7.717554 -0.8819485 7.9138174 4.695736 -9.252437 -3.0481257 -2.6811395 10.1706295 -11.325418 -0.19224283 0.6633275 -2.4971309 7.356122 -5.1489525 -2.5648584 0.4803669 7.0083776 8.596647 3.6523013 4.0481825 -6.967669 -1.9818113 5.876571 -12.603554 9.476085 8.027408 -6.3326445 8.179119 4.969446 1.0145442 -12.907186 2.2932436 11.032337 3.1424046 4.15511 3.7240787 12.009523 7.397845 -8.661084 -0.5509818 -0.061975926 6.348569 6.1384273 -10.504314 -8.072822 6.4552445 -6.6545086 0.5257569 -2.2660787 -3.1313574 -12.625906 5.7941647 3.955427 -1.1175898 7.0818553 7.0100822 9.020563 -4.6195745 -5.950175 3.518612 -7.718494 -5.292265 -10.558312 -0.73319536 13.742919 4.7429643 -8.044217 -4.857914 1.6603491 9.697047 1.3909142 -0.19784862 -2.3040679 -4.769658 5.3228436 10.914153 -5.1804094 0.76571643 -2.0235357 2.066524 -10.165128 0.7792799 6.311608 0.16846623 -4.6665955 2.305862 2.5452929 3.5793695 7.6515455 8.449015 4.497383 -7.3494434 5.110466 4.7743664 7.637514 -0.51748085 1.5901446 4.249701 2.5351584 1.0259582 5.8315077 8.391823 3.9132738 4.7402043 4.720522 -3.2796535 4.421826 5.908478 5.41329 0.48384053 -7.4451413 -5.150079 1.8261461 3.496153 -1.2660483 -0.9656028 1.7176985 1.3821104 3.8052409 -6.677365 -3.481112 1.7083924 -5.1087923 -10.126703 -3.693463 3.8290384 0.7529841 4.5369196 1.8915929 2.3063347 4.0545306 -2.617551 3.0968988 1.8543922 5.4148493 -0.24916244 -2.6190274 -11.660669 -7.4292455 1.5196753 -3.297329 2.2400296 -1.0193087 -0.31158733 -2.2954648 3.7652504 -5.220376 -5.2549872 5.3876576 3.2229738 -3.0269802 4.825289 -0.43132347 5.9697523 4.537029 -4.294789 0.19430967 3.3610072 -6.3912773 1.1058013 -5.5971556 1.0300148 -2.1310258 -3.11959 6.1423035 -2.5991685 6.9055424 -1.5526676 1.3817084 -2.3754768 -5.472485 7.2241187 11.551769 0.8325567 -2.573381 1.4612724 -0.81729907 -6.3433285 -12.089954 -3.015587 -2.0660965 2.0860105 3.6211228 -7.7883263 -12.269627 -1.0037919 11.442143 5.7826185 5.5690875 -1.8556292 18.035591 -0.70375025 -5.739307 -16.640877 2.0330863 -0.58320904 3.6777592 7.4838	Ponasterone A is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.
11027	0.5798683 1.8444202 -1.2821238 -1.409515 -3.3768075 -1.2441643 -0.7597267 -1.5224446 0.7810139 1.3306481 2.0297444 -2.0720503 -0.52418566 4.8962445 -0.2483203 0.41092908 3.6446037 -0.4913243 -4.945678 2.0818212 -2.2755573 -3.9933329 -2.7495306 0.46947527 -2.755475 -0.7810756 -0.5172414 4.59346 0.007115796 -2.055607 1.9315664 -1.2918396 -1.8149772 3.2004309 4.9660006 0.77014035 -0.9779384 1.8851113 -3.2535145 -0.18102144 -1.4191196 1.0795493 2.6503854 -2.4883075 -1.5371972 -1.8533924 1.2183948 -0.22171725 -0.18204972 2.2514987 3.8799877 -1.7038637 1.7825228 0.049237505 0.06913117 2.7808464 0.7467382 1.8805904 -1.409337 -0.7745419 1.4537102 -2.2346818 -0.80975205 5.7745867 -2.081254 -1.0605614 2.5431647 3.7630818 0.10669839 -1.5821017 -2.4135725 2.090978 -3.858783 -1.4613202 1.419512 -1.1156216 -1.5646399 3.9478738 1.9602904 3.920202 -1.4857273 0.4678322 -0.39454252 3.8050406 1.0961549 -2.8937182 1.5990044 -2.1976328 4.985118 -2.4443684 -0.46888536 0.46991676 -1.8900706 0.2019056 -2.668643 3.8253417 -0.124602735 2.1967685 -1.3740381 -0.893273 0.90559506 -3.928921 -2.641272 0.20264445 2.3101723 1.0441527 -1.7610743 -2.6055279 -2.8653185 2.9568436 -3.1149502 -1.3152201 0.55413014 -0.6274389 2.7978277 -1.5776157 0.14307114 0.11604878 1.7925993 2.0761645 0.42492056 1.232299 -1.5559468 0.19742098 2.9373631 -4.6546826 4.651154 2.1653528 -0.6027032 2.5952907 2.6326976 -0.027828231 -5.121002 0.9574327 4.251447 0.90417594 1.9525654 2.076538 3.9929276 3.9212184 -1.8633765 -0.3729026 -2.0190368 0.8904436 0.431328 -2.1066654 -2.7107828 1.8601372 -2.0879464 -0.71569014 -1.5729983 -0.06794575 -4.9522843 1.506458 0.9629258 -2.4433007 2.1255474 1.0191157 1.6089011 -3.2080405 -1.4839888 0.79366356 -2.327079 -1.3946267 -2.800286 -0.95635873 3.705233 1.7646474 -2.706604 -1.6927826 -0.6169795 3.624277 0.28175244 0.3186078 -2.0200377 -2.4212794 0.4426382 3.199758 -1.3208923 0.12622198 -1.0252566 1.0145724 -2.5261674 0.9399625 1.7346306 -0.86080396 -2.0183778 3.0335155 0.94875526 1.5140541 2.4820755 3.3646936 1.6423931 -2.3430562 1.7074606 -1.0642896 2.5034842 0.2527731 0.7999916 1.9392675 1.5261664 0.60290545 1.4425464 3.2681751 0.76658475 2.1634066 1.869317 -0.7456497 1.0638716 1.71052 1.1117067 -0.9093375 -1.1796094 -1.5981805 0.672616 1.1613798 0.8878852 -0.07826305 -1.2738688 1.1340591 0.51034725 -2.7638693 -0.90872395 0.042274985 -1.756717 -2.0573206 -1.080476 0.22586907 -0.6631733 0.934059 0.8711201 1.1875591 0.63428026 -1.6094906 1.3477923 0.6092214 0.89084804 -0.22004062 -0.5441767 -3.231266 -2.013245 0.43379688 -1.356149 0.7692985 -0.6961246 -1.1215329 -0.13935056 1.7987436 -0.76733774 -2.687942 2.5924578 0.100458235 -1.21058 1.4659405 0.09791347 1.3039924 2.549198 -0.89321613 0.6849545 1.0715048 -2.5938673 -0.061412275 -2.6053069 0.87958044 -1.6142671 -0.47212386 1.2592582 -0.78419125 1.7908256 -0.41489473 0.6611359 -1.7303259 -1.6685102 2.4348345 2.783873 -0.86886954 0.7153388 0.90552735 -1.2412407 -2.7551029 -4.807354 -0.92910355 -1.6017101 3.0344434 1.1301826 -1.8474905 -3.6654644 -0.22418575 3.5568817 0.69814277 1.1322986 -1.2197857 5.4020743 -0.8712392 -2.0935545 -4.6738153 -0.04924321 -1.8478053 -0.46695825 2.4217184	Thujone is a thujane monoterpenoid that is thujane substituted by an oxo group at position 3. It has a role as a plant metabolite. It is a thujane monoterpenoid and a cyclic terpene ketone.
136093820	5.6385117 14.606972 -0.3883172 1.4586308 2.2451737 -14.00334 1.4023415 11.138024 10.687779 3.623326 7.9612947 -7.6779747 -2.6325257 13.101956 1.6878542 -4.124211 3.6226146 1.0624492 -20.525085 9.298692 -11.347083 -11.451071 -11.563717 -4.741564 -10.745604 0.30620828 -1.9440513 9.678382 -2.7603858 -7.0508943 -2.2071667 -0.6323832 4.5701923 9.043396 14.151097 4.0797186 2.0165339 6.938452 -2.3580298 -3.4650993 -5.316853 3.8428135 -2.0624063 -6.982399 -7.7773795 2.913498 5.6091943 0.08309603 0.2849149 -1.1087952 13.426465 -5.927392 6.035957 6.493446 8.488369 -6.2952385 -2.373844 -5.177887 -10.800993 -5.176489 2.6834583 -1.0941112 3.6780474 7.522301 -2.9885297 0.46831137 2.2455275 4.812153 4.5360556 -1.9948665 2.3341067 4.299535 -12.859047 1.5332589 -0.44467306 -0.71038055 -12.2530985 8.511359 5.866743 4.5916963 -3.0610754 -10.593903 0.7886804 1.8315625 -4.737085 -1.2545788 10.5961075 5.1663685 7.6685863 -6.484928 -2.941645 -0.64958155 2.7572174 -0.37096718 -8.535756 3.296091 10.2039385 -3.6809876 4.5750804 -0.90203273 5.4321227 2.872127 -11.895378 -1.7925419 3.496889 -2.2602978 4.1281776 -2.9288683 3.0319617 10.501669 -10.621768 -4.011536 -1.8404914 -1.3975425 15.868486 -0.93793714 -0.5467625 -3.9150162 10.6695175 6.2965035 11.781038 -1.4981643 -21.997015 -1.6199583 8.194554 -12.713048 17.553923 8.379493 -0.44685894 12.022148 6.00173 2.3174953 -15.126204 9.922531 19.504307 1.5409038 12.247487 0.19441012 12.57287 12.95522 2.4323027 -4.821812 -0.34786785 9.329968 16.698345 -3.8114653 -1.696975 18.320929 -11.612673 1.1372359 9.909585 5.679988 -21.760366 -3.808223 -0.802917 3.0271144 14.767965 10.552489 8.365521 -6.8509364 -5.598398 1.4813262 -17.640379 -3.1362584 4.0927863 -11.111804 17.72134 5.1874104 -10.825514 -3.0906384 5.1015606 5.2381606 8.541328 -7.5110974 -0.615893 -4.023254 13.284283 4.738426 9.877953 4.612746 -3.9644566 0.19726512 -3.8256412 -2.8582149 5.623977 -5.112256 1.2813025 -1.8812767 3.204213 -5.215098 9.733444 8.617765 1.8358301 -1.4113967 -7.9272184 5.1793194 3.427815 -5.7471843 -6.977811 -0.6523766 -4.531557 -7.9306564 8.300209 10.313146 8.0177355 6.963695 0.8410133 -4.0151143 8.738982 8.844064 2.4888182 3.2588851 -2.3495743 6.102097 -0.45625934 3.9703932 2.6276574 5.8096895 5.1230526 -1.9205503 -4.2561765 -12.546767 -4.5603933 2.6538286 -7.285122 -10.299573 -2.2352033 -7.155199 2.2719448 -5.2834473 -1.6105297 6.897056 0.5630264 0.95356274 -2.679817 -1.8579983 10.437278 -4.2340317 -0.18206291 -3.4671197 3.903424 -6.9722047 -3.8642232 -4.099439 7.5979776 -1.7818892 3.161835 -1.1531585 2.1181138 -0.5857793 6.8422127 2.3333936 3.4686515 2.7910872 0.6076727 7.574649 -0.003871441 -13.5485525 -2.5877886 -1.080509 -1.5390042 -3.4346094 -3.2372224 0.68874955 0.8966969 -3.0136845 1.0212288 0.71053386 3.1601524 -1.8214365 2.4152415 5.8727603 6.184555 -4.768581 13.374037 5.7449317 4.7943068 -10.047797 0.73908645 1.6163222 4.0370326 -9.417099 -7.4971266 0.36513853 5.414823 -9.983401 -1.7402914 -4.894384 3.2975388 -3.5192378 2.7196016 -3.4171603 11.0730095 -6.2532706 2.3807561 -6.6880374 -5.8441887 3.7809036 2.8263123 5.1338897	8-oxo-dGTP(3-) is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 8-oxo-dGTP arising from partial deprotonation of the triphosphate OH groups. It is a conjugate base of an 8-oxo-dGTP. It is a conjugate acid of an 8-oxo-dGTP(4-).
21576169	5.4092684 4.8740277 -1.0323238 -4.1598153 -10.100014 -7.6761017 -4.527355 -2.4229398 1.9216233 9.915019 9.1235485 -9.348086 -1.1703242 13.109726 3.604148 1.6165242 12.272836 -4.920295 -13.391377 7.086656 -9.591636 -11.853916 -8.534812 -3.3103616 -12.647717 1.8688921 1.1486361 18.063643 -1.1022468 -8.117525 2.3554125 0.18581022 -2.4065075 9.659488 14.795703 1.0605754 -1.1320528 5.5148606 -7.1219044 1.9870944 -6.378172 2.0800734 10.901825 -4.013081 -2.8506567 -3.5003462 5.2005577 -2.0548127 -2.492619 8.653078 8.285156 -5.398499 6.2988114 -1.5747658 4.5326343 10.390803 1.3102345 8.016945 -2.1001556 -2.7666562 7.086777 -11.323101 -0.98802364 17.7513 -5.0686755 -4.2630944 5.4059653 6.808323 0.7676219 -4.7935743 -6.8689914 6.863691 -10.340435 -0.6729697 4.680288 -4.5446215 -4.644148 10.41544 4.344174 6.8657575 -4.199133 0.61885285 -0.7862929 11.366419 3.501308 -9.8916855 6.376014 -4.3325315 16.255516 -5.1544204 3.0139837 -4.071469 -3.54376 2.178387 -2.6275988 9.811063 -0.22443685 4.8424654 -6.198624 -0.95128095 3.0478258 -9.350825 -7.5275254 0.7984905 7.664471 2.9400032 -10.039571 -4.3049254 -5.8273497 10.006896 -10.160701 -0.24578929 2.7369614 -1.9832258 7.1217246 -5.239298 -0.090168595 1.2778034 5.82456 8.929494 2.6670964 4.514078 -5.186026 -0.6871865 6.927871 -13.489437 11.72143 8.04336 -5.9090395 8.997063 5.7561197 0.5701179 -13.452773 3.0460145 9.808853 2.311769 4.4627595 4.3699393 11.943324 6.154244 -9.828425 0.35164008 0.0628863 4.9803877 4.138813 -10.753638 -8.64887 6.130641 -6.1586533 0.8049227 -4.07583 -4.4026685 -10.881422 6.0394635 4.020413 -2.116239 4.783894 6.6509795 7.456582 -5.0844846 -5.3157687 1.9956751 -7.2652392 -5.7547326 -12.378242 -1.0276432 13.068883 4.928277 -7.05798 -3.7571502 -0.5419136 8.735006 0.81443834 2.443694 -3.4805233 -4.4811053 3.049939 12.11289 -5.22827 -0.23644584 -2.4610226 3.8850622 -8.619284 1.3535872 6.8043737 -0.11206758 -4.135755 2.5836449 2.4456148 5.117585 8.252216 8.374428 5.3256006 -8.425137 7.490835 2.5893548 8.378145 -0.6479676 3.2290878 4.325046 5.458573 2.239704 7.1691723 8.915666 4.2796354 4.596889 4.05585 -2.3360276 3.2032402 6.086348 4.1894674 -2.34265 -7.7047744 -4.9019194 1.715254 5.6737614 0.23637076 -0.064371295 0.888183 2.5035174 4.84433 -9.006189 -3.130026 0.123885095 -3.879737 -8.65924 -4.9152207 2.4811394 0.07084715 7.928711 1.938856 3.2395043 3.8092787 -2.1116135 4.3421183 3.161269 3.744183 1.4219685 -2.7397401 -10.495521 -6.8953166 0.9821967 -2.5265326 1.673615 -3.7379425 -0.09519066 -2.7510757 3.564757 -4.527042 -7.1919165 3.86414 3.4129326 -1.3823805 5.6721306 -0.07235052 7.1157093 3.9915888 -3.2967744 0.97098774 4.7830377 -7.466782 3.4664025 -6.322126 0.96359736 -4.0168457 -3.8822696 4.2033806 -3.230992 6.440845 -2.897967 -0.19414096 -3.5648432 -6.5519395 6.9841447 11.174048 -2.1853871 -1.6972568 1.3008105 -2.1584864 -7.076452 -11.438587 -2.6632454 -2.4713707 4.2348585 3.6969988 -8.103395 -14.049131 -0.2407873 11.028437 5.596952 5.5316086 -2.6126616 16.761114 -3.905626 -6.472153 -15.128581 -0.41381985 -1.2969657 3.268559 4.9261045	23,24-dimethylcholest-16(17)-E-en-3beta,5alpha,6beta,20(S)-tetrol is a 3beta-hydroxy steroid consisting of 23,24-dimethylcholest-16-ene substituted by hydroxy groups at positions 3, 5, 6 and 20 (the 3beta,5alpha,6beta,20S stereoisomer). Isolated from the soft coral Sarcophyton trocheliophorum, it exhibits cytotoxic activity against human cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a 5alpha-hydroxy steroid, a 3beta-hydroxy steroid, a 6beta-hydroxy steroid and a 20-hydroxy steroid.
54689128	0.07719733 1.1905063 -2.009893 -1.9135971 -2.6152816 -2.5496106 -2.663024 1.3290033 0.0650903 1.2530504 4.8551993 -4.18968 1.6898046 6.368982 2.6761398 -2.2163186 3.7291496 -0.8130429 -6.557628 1.6570556 -0.77082205 -3.3905897 -0.5340567 -2.5753374 -0.80250216 -1.7138052 0.8625471 5.860809 -2.1381211 -2.4676056 -0.43408626 -1.3341861 1.4596357 3.1520479 2.9575157 2.9485106 0.26732817 1.6627302 1.4298989 -1.0210276 1.0931447 1.0535638 -0.67619926 -4.3886585 0.56570417 -1.0328165 3.0360212 -1.9072145 1.9675157 3.4510283 4.306777 -1.0594652 1.6572348 3.3882723 -0.20859222 0.748485 -3.1180892 -2.776424 -0.9408482 -0.9107334 -0.11337021 -1.9736423 -0.79987127 2.529602 -1.6038766 0.7543242 1.8637661 2.7931688 0.7809887 0.9208629 2.4084532 -0.18619555 -2.5112934 -0.7198247 -1.688211 -2.685566 -4.7918468 5.172796 4.088297 3.6879933 -1.0376146 -1.8488605 0.4423522 2.4363918 1.182615 -1.7374574 -0.5253516 -1.8687799 5.276934 -2.1776702 -1.8876637 -1.073544 1.0843209 0.55301946 -0.9152187 0.56530243 1.6477376 0.99846244 -1.3187177 -0.27014133 0.9280151 -5.2312884 -3.9030976 -1.2869707 1.0703456 1.4771621 0.11880801 -2.4560692 1.2601858 -1.1315149 -1.7842737 0.3137735 -2.7155828 -1.3248659 2.0325627 -2.2848387 -0.22796538 0.07755108 1.7342865 4.2499943 1.9599999 0.12192124 -0.12999848 -1.9914094 2.8423831 -5.198205 4.3377557 1.5582728 -1.8807673 2.338389 2.143198 0.4610809 -4.7519956 1.6331807 5.1422815 1.2525885 -0.6749015 -0.031333197 3.896912 5.7458124 -1.3380595 -1.5348088 -2.7316184 3.2779932 4.771312 -5.5273356 -0.7673714 1.7490903 -3.3720381 -1.5693358 0.826489 -0.65370536 -7.736151 2.4313293 -0.08264394 -0.6937805 1.8781497 1.9688854 1.209382 -4.414663 -3.205411 1.7879938 -0.15279242 -3.1197333 4.167262 -1.3738735 4.512617 4.7777834 -2.8873682 -1.6149886 -0.35795745 3.624537 2.7532573 0.89914393 -1.5398593 -0.77930754 3.3721519 2.7171845 -0.6655793 0.61064774 1.751775 -0.65166104 -5.073954 -1.6909006 0.39248687 -0.93923235 -4.6754265 2.0713673 0.9424883 1.4412267 2.7485015 1.9324677 0.71262515 -0.073677845 -1.3638089 -0.3781412 2.853835 -2.117705 0.057928026 0.35105532 -0.36639434 -2.1899555 0.31040332 3.1384032 -2.2308743 -0.64495903 1.046435 -2.0457706 3.2233021 1.1128572 -1.1559856 2.3579905 1.3288436 -1.1882261 1.4802078 0.15748277 0.41435266 1.5976561 -0.3671509 -0.73606807 -0.104241885 -1.6872705 -2.9805734 -0.12797683 -3.5575867 0.21684274 3.452908 -1.4295094 0.20464589 -1.9122252 2.424538 4.5157385 1.5787327 -1.7705526 -0.3471232 -0.23477127 -1.6065164 -0.35184446 -0.95575947 -2.4794412 0.4275568 -1.63708 -2.52967 -0.9173959 -0.009753965 -0.3734758 1.7253261 0.71347296 -2.6935792 0.3075763 1.173742 2.5204232 1.3233579 -0.28399208 -1.3790152 -0.42416495 1.9209156 -2.1259015 0.29955474 -3.2578173 0.39494526 -2.8453755 -2.7538807 1.4777179 -3.9439144 1.6187104 0.046637207 0.86106414 0.8544456 2.2736852 1.2568817 -2.7328095 1.4931892 4.620529 1.8762865 -1.8327723 2.2470798 3.7075896 0.94366956 -0.97685623 -6.6468263 0.10878149 -2.680561 3.1182246 2.3965857 -1.629006 0.37876448 0.8625208 3.508212 1.8591639 2.0286055 1.4953874 2.6157074 -1.3893095 0.411272 -3.1755848 1.0219407 -0.26467687 0.012383014 1.7753366	Desmethylnectriapyrone is a member of the class of nectriapyrones that is pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, hydroxy, and but-2-en-2-yl groups, respectively in which the butenyl substituent has E configuration. It is a member of nectriapyrones and an organic hydroxy compound.
360637	0.55538315 4.252303 -1.002409 -0.60560334 -2.7735245 -3.7542322 1.1866305 2.3164315 -0.32059062 2.967901 1.0304191 -2.0460403 1.2359538 0.14266813 -0.18079168 -1.0924268 2.5400758 -1.2450628 -4.9526873 3.8887143 -2.549869 -4.262566 -3.3497257 -3.6307127 -3.813558 -0.5206496 0.58299625 3.1260045 -1.0004449 -3.124135 -1.8291464 -0.414316 1.2843641 3.2176402 2.923879 1.7769942 -0.37516475 2.8638752 1.6594507 2.2716177 -2.7147024 2.4201052 0.41685826 -0.5474636 -3.22366 0.39168188 1.2819349 -0.6594931 -1.8339919 0.39348254 4.6016645 -0.6917182 1.2503619 2.5025861 4.0072117 1.0529444 -0.3409874 0.002520144 -0.66442955 -1.0114973 0.4527452 -2.039239 0.70410156 4.203926 -3.1171005 3.567843 1.3598948 -0.070964634 2.8057487 1.1112657 2.103772 4.0865564 -4.330129 0.28112298 -0.78182703 -1.2643484 -4.974106 0.95154345 0.68071496 2.42749 -2.4740186 -2.5339441 -0.6958516 1.509492 1.1319779 -2.3332443 -0.29304838 1.4297433 2.4472222 0.17795222 -0.7633614 0.07853672 1.0408216 3.0706046 -1.7770959 0.043771073 3.7013562 -4.0636315 -0.7700244 -0.80503947 3.5000637 -0.2154449 -4.1164894 -2.3653815 -0.93778545 -1.4996104 -1.8103358 -0.7387745 0.18894155 3.4924283 -0.34925 -1.2498182 -2.1196132 0.85288167 0.10185894 -0.1532964 0.3765946 0.34938616 1.7251579 1.5495956 0.35580766 -0.10276577 -3.5236876 -1.5199075 -0.3006512 -2.2729504 4.366715 3.3898451 -1.1878008 1.6886041 1.9334764 0.59328896 -5.2978115 2.9908597 4.8731236 0.8863866 1.4691314 0.05077211 6.9836817 1.3919498 -0.6633401 0.32463074 -1.2182884 2.9628286 5.3806295 -5.3348413 -1.7503545 3.6212234 -2.17136 2.1249208 1.3126029 -0.36506215 -4.515611 0.58653265 1.7742075 1.8245983 5.0878916 4.0623307 3.3313184 -1.5541325 -3.9737976 1.3978552 -1.9238174 -1.1145736 -1.0367112 -3.9879882 6.848534 2.8007238 -3.8424335 0.602478 0.34860152 1.9541119 2.5994346 0.27791232 0.35648358 -0.92749506 5.4719896 2.7493255 0.87266856 -0.81956625 1.4416835 -1.1422642 -3.4714828 -0.14858508 2.6700673 0.60584813 -3.797611 0.071004555 1.1129525 -0.27535084 4.125636 3.9644532 2.937642 -1.787116 -1.2648007 0.916135 4.540899 0.7378502 0.0041065067 -0.46879798 -4.3699846 -1.4559304 2.5609598 3.9463093 -0.55963707 -0.5858741 2.0200016 -0.18066199 2.8989675 4.3757954 0.89839476 1.2652586 -0.13111618 -1.180042 3.2118914 0.13077375 -3.2184873 -0.31343442 5.9246655 1.1133541 -0.45262536 1.7226241 -2.164062 3.3595421 -4.9036927 -0.28642812 -1.7149459 2.608547 -2.0344162 0.6975246 1.189359 2.7453096 -1.5362662 -0.75985026 0.09142344 0.5277004 1.6844083 -0.98128414 -2.883109 -1.1520323 0.9664321 0.098140374 -0.94038016 -0.90317357 0.31762803 -3.424094 -1.0301203 -0.5748203 -1.8270426 -1.532568 2.388922 0.8232767 -0.32162368 1.138021 0.7754755 1.5984489 1.1697874 -2.8037765 0.50132656 -0.31127977 -1.0486315 -2.5925584 -0.95660526 -2.3842354 -0.5176083 -0.4082753 2.038681 -0.89297533 0.7374437 -2.3028967 -2.303626 2.4650233 2.3838596 0.33973318 2.050503 -0.62280846 -1.594268 -1.7583355 -0.76562655 -0.45103207 -1.6207906 -1.1799879 -0.8118745 -0.5774428 0.38117927 -3.094672 0.44973934 -0.72119987 0.38068634 -0.18889374 3.4585245 -2.8670435 2.240116 -1.3140863 0.14954732 -2.347373 -0.039181575 0.043597087 2.4786131 2.5707226	1-carboxyvinyl carboxyphosphonate is an organic phosphonate having O-1-carboxyvinyl and C-carboxy substituents. It is an organic phosphonate and a phosphonic ester. It is a conjugate acid of a 1-carboxylatovinyl carboxylatophosphonate(3-).
5320686	-1.6740124 9.128109 -0.41075572 -5.327657 2.2061117 -22.504833 -7.9891253 5.659439 1.5481443 3.9859085 12.874388 -14.595829 -0.7141821 17.321922 11.734122 -2.8429601 8.883392 -2.1442702 -26.61164 12.113097 -8.183257 -14.013463 -3.6312575 -13.123083 -1.8202689 -0.54586554 1.3577596 14.571489 -4.2557817 -6.6341753 -0.8493756 -2.3627663 6.8162985 7.1959143 9.462066 5.2889543 1.5632942 6.9267306 3.1895483 -1.5909157 -6.4943852 5.1057267 -0.74773324 -9.294765 1.0371916 -2.5073967 10.5961075 -2.6744277 0.7940682 16.52434 12.856367 0.691028 5.130998 6.000271 2.8314133 1.7037469 -10.392859 -2.885167 -4.877027 -1.0376447 -3.3377395 -4.339993 -2.747038 3.484797 -3.7850459 1.5008924 1.9826572 3.0804534 -1.7071111 1.335117 5.642948 1.0952176 -5.4671183 4.641641 -4.2273135 -8.825686 -17.6129 20.237005 10.919486 12.328374 -1.3043753 -9.830251 -1.5916839 0.7473114 2.1406422 -2.4570205 1.7462237 -2.317091 16.335068 -8.033267 -1.6481974 -11.865681 -0.44705284 1.8869541 1.6933445 -2.8128765 6.369829 0.052971005 -10.035189 -0.32859105 2.9348974 -9.604757 -15.40031 -3.4775393 10.669112 5.082824 0.15421146 -7.0607476 5.0572243 -0.27454582 -8.6032 -1.2463489 -4.264175 -3.306148 17.00263 -9.885337 0.8969655 1.5166321 8.240753 13.993907 9.596602 -0.052983847 -11.340247 -6.6986823 14.433101 -18.344955 12.336513 13.127857 -10.240817 5.748527 4.4727354 2.6442168 -15.654649 5.9462724 22.21753 10.018811 -0.5028566 -8.861945 10.107291 15.760437 -5.3254533 -1.3337376 -0.5130805 9.1972 24.99563 -14.047747 -4.991558 7.747521 -12.928377 1.199677 16.806652 -4.3192005 -22.81336 5.0513144 -5.970949 6.2351847 13.156249 4.997272 8.620994 -14.542514 -10.698166 1.2509782 -4.5851197 -5.990303 16.099394 -4.3591633 27.449768 10.591286 -7.1999373 -6.871185 3.48089 8.862623 12.744971 -2.9698327 1.5329095 -1.1598803 12.159425 3.34781 -8.42158 4.3094006 4.1678295 -2.5543885 -18.161892 -4.947025 5.8880873 -3.3690095 -8.267126 -0.09696081 -2.2446318 0.64650524 12.857446 0.6859047 2.4453828 2.9887195 -8.458868 2.1767497 9.1349535 -1.5090317 -1.8057321 -1.8341432 1.5757947 -14.119087 5.1057386 8.938587 1.5904392 -2.0112996 -2.1230006 -4.0775304 8.481615 5.598855 -1.975543 8.029981 -0.62201464 -1.8593516 4.7351933 5.801987 -3.0336537 3.6352203 0.46065122 -8.603822 1.3960654 -11.174171 -11.313335 -0.13963346 -10.706808 -3.729835 6.0773697 -2.091327 4.373345 -4.759801 6.507584 15.595865 5.373892 -3.2015834 -8.243023 -1.4036564 1.3840466 0.5768891 -6.5272613 -7.1529083 -1.0682913 -8.737883 -6.294498 -0.45773527 5.9773273 -1.6088287 3.934962 -3.6112783 -6.247414 2.8415432 3.192615 11.378083 1.0780563 2.4120746 -3.3367095 2.4070714 5.3504734 -13.903581 -1.6307108 -8.93169 -3.8669167 -9.869942 -7.823716 5.1545396 -10.871291 -1.661546 2.8346362 2.538806 4.198232 6.4072456 5.446518 -3.713003 0.10477628 15.6898 18.419607 4.11154 5.6448803 5.3657093 5.868741 1.1304607 -12.0638485 -11.018157 -6.8428783 10.098213 9.803684 -9.100195 4.5119734 -3.1384797 14.496449 5.3793597 2.5594094 -0.45064932 16.450943 -2.5870447 5.1347847 -11.91568 3.5546737 -5.0016303 6.3776336 7.5396085	Tribuloside is a glycosyloxyflavone that is kaempferol attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a cinnamate ester, a trihydroxyflavone and a monosaccharide derivative. It derives from a kaempferol and a trans-4-coumaric acid.
146026591	8.566552 21.027037 1.9832562 -37.689495 4.14738 -40.132305 -17.744629 15.815968 -19.976015 12.797544 22.760368 -35.1838 -0.34365386 -13.333577 -7.4197035 -19.830019 0.0613195 -0.74756044 -24.109999 15.26812 -30.936985 -11.684663 -27.722658 -29.409647 -13.851328 15.216307 18.20102 24.885946 -17.740644 -25.586004 3.4346392 -11.934392 -3.4365137 26.584904 20.2756 5.234178 -5.5167665 16.961027 5.578861 29.56889 -17.060822 -13.077348 -0.7677233 4.4191146 -37.292744 -1.3528293 0.6299778 5.4900513 -13.314766 22.129248 23.966934 5.29958 5.7696705 13.1324835 19.27715 -4.875313 16.060846 4.4887486 -13.984731 -9.135493 4.6263895 -17.388548 22.332647 17.938334 -20.415804 17.102943 12.634808 10.53313 0.97447336 3.6718755 2.3174374 21.21309 -30.834864 -1.7865446 -16.092276 -2.3742297 -17.954752 -0.5915242 7.2129803 30.984568 -34.9697 -19.629513 -16.801888 32.726757 20.921667 -20.961977 9.491325 16.012 27.999464 0.8656721 -3.4070284 5.85458 -10.290523 16.544418 -11.746784 7.0973487 -3.9690192 -5.694545 -14.917576 9.232817 11.105765 4.700626 -24.328815 -13.755081 3.9271727 -11.629659 -8.4774 -7.7966127 -6.5397544 32.09418 -23.48917 -12.378845 -15.602474 14.815563 21.09735 -17.80387 10.047658 15.471192 18.956188 26.506802 17.910713 -2.8571966 -19.60851 0.91673917 15.56634 -36.026268 45.625423 38.206978 4.498474 14.223967 42.301563 2.9231818 -27.782848 34.427822 25.00621 -7.9692883 -0.19471475 -1.1682564 47.401962 4.1071677 -4.0063925 -15.782506 18.387743 27.451597 31.351389 -35.011555 -6.617133 31.030905 -31.034046 1.9743106 7.4386516 6.742105 -14.513885 1.4330794 -4.143907 -4.848196 26.322712 17.661116 30.482183 -11.77276 -40.277027 0.40239662 -21.936481 -28.741924 7.1085143 -34.213764 44.327682 16.575407 -22.025766 1.190604 -18.3477 16.081495 10.170346 2.0250773 1.2793125 -17.543451 32.816452 38.0461 -40.03215 -49.34072 25.155582 -0.7674389 -14.896831 10.747155 24.505793 5.470611 -8.870172 2.932463 16.544159 30.133217 40.10365 31.56317 5.461535 -16.019972 -24.247562 6.226324 8.928306 9.248917 11.760887 -1.202414 -10.788544 -19.594078 9.294336 23.50278 -3.8593798 -5.7486 22.851759 21.427752 16.154486 29.543116 4.230046 0.7626785 2.1741178 -7.844201 11.990266 14.437554 -24.48935 -6.6586246 9.941139 3.8339002 12.491817 2.5897222 -18.689404 3.747615 -34.41402 -0.13329837 -12.5425625 -3.029788 -29.82092 23.722624 -10.883755 0.6404816 -30.942026 -9.790096 19.37542 17.797901 23.82692 0.010591805 3.3034735 6.6267896 17.531446 1.7665234 -10.950528 -5.937163 1.1914749 -16.97513 0.65566444 2.91082 -20.395882 14.503458 36.410606 11.200304 1.8135736 19.811604 -9.399495 13.267349 28.22484 -26.741405 8.720136 -9.644016 4.294049 -20.102097 -7.3072968 -2.3211117 8.983349 2.9742029 7.460713 18.156212 33.676056 -6.6008625 -14.970664 2.3657043 13.271439 18.478867 31.26152 -12.993861 -2.632171 -2.8740597 -16.613783 -9.446456 -17.859726 -5.714395 -10.513264 2.7777355 27.717342 -6.8264093 -0.84076387 -1.5330763 13.026298 -11.338588 40.75177 -3.5422745 21.875803 -12.600153 -7.6641855 -32.08535 4.947288 -1.3920108 19.303051 14.610341	Apelin-12(3+) is a peptide cation obtained from the protonation of the N-terminus amino group and L-arginyl side chains, and deprotonation of the C-terminus carboxy group of apelin-12. It is the major species at pH 7.3. It is a conjugate acid of an apelin-12.
11029347	5.0077105 12.10877 3.8992045 -3.6140585 -6.762425 -26.335905 -4.4437814 -4.7371354 19.063097 15.033041 8.86019 -11.523075 -17.061054 24.327942 11.339047 0.4331692 25.335152 -11.694297 -40.179756 17.915924 -10.962443 -33.478664 -22.550129 -1.2100995 -21.748783 6.6866717 -1.5879507 24.363422 3.3700867 -13.787194 7.8500257 -0.16846135 0.5909635 16.435442 36.188168 -4.9117413 -7.798515 19.229763 -5.8372135 -3.272063 -22.801153 9.516957 15.220777 -5.427964 -3.2750497 -4.5569367 -0.40502912 6.097643 -4.440117 29.659702 15.532161 -13.336521 17.31657 -1.3331261 19.825834 15.679425 -8.22179 23.80575 -7.325333 -1.3009259 14.965898 -18.24698 -4.005092 26.477888 -10.60808 -7.55522 8.198233 11.782224 2.5981627 -16.788126 -10.679051 5.7023883 -22.27698 4.4443107 8.476737 -11.923181 -19.380934 28.35976 3.515162 9.808677 -15.756139 -7.726941 -5.170016 14.177139 8.174684 -11.086057 15.871705 -5.91903 22.928408 -8.832498 5.4557853 -3.2431319 -7.185368 2.9737961 -6.1516857 1.6109974 7.2542925 9.038439 -5.319089 -9.70373 15.12292 -14.964624 -22.474981 1.6961961 22.74689 14.241189 -7.3288894 -12.145314 -4.9123483 17.088 -17.665157 14.173856 11.5798235 -4.273366 31.189632 -19.215956 -5.1680055 3.5077379 21.064459 17.608978 13.348641 9.486877 -17.835554 -6.278759 19.232428 -39.628284 29.995644 12.044985 -21.000637 18.884844 -1.9105027 6.1253624 -26.622448 21.948257 38.65999 12.497789 12.031566 -0.8519312 27.428177 25.739115 -15.313164 0.33015263 5.3483562 6.9489427 23.197803 -14.374785 -18.845964 24.43555 -20.55887 0.6062461 2.9041872 4.389165 -17.037525 8.266635 4.996256 6.0393295 26.674435 16.218136 30.942987 -11.728122 -25.798351 3.3129447 -14.054506 -3.4024684 -7.850253 -0.7493957 46.5539 12.916332 -21.488628 -6.0141683 13.2488 23.047758 7.497233 -1.5173981 -9.136343 -3.511825 8.928792 19.27674 -6.7502475 1.8732518 -21.166893 7.711134 -22.141092 -0.7677695 7.4119887 -5.4399405 -2.9437385 -6.3255067 6.1457596 -0.19983938 16.76149 11.491396 5.9001503 1.345067 9.731058 7.892724 11.873038 -0.6925266 5.540409 7.611329 6.9596515 4.444091 12.070467 27.507103 11.823917 3.8596244 4.606333 0.7402439 2.3022547 16.479294 3.2898822 -5.434728 -17.250813 -16.174597 -3.528746 11.63512 0.9219246 -2.1693068 4.6067877 -4.3671093 4.309774 -11.6027155 -4.2879944 9.46488 -3.250723 -22.811125 -16.141722 5.7128224 9.451521 11.688124 0.8839454 4.1177034 9.397459 -0.8095422 -2.1491323 5.154233 16.263208 0.34694025 -21.72454 -20.182842 -10.706729 -1.9024676 -10.506982 2.9793143 3.082763 -0.45589945 -0.44697163 -1.124325 -8.4097595 -13.792922 5.7485375 3.9059176 -12.010268 11.55114 10.027714 20.934652 5.853185 -22.24269 -4.6991277 7.0030293 -22.531734 -2.8929033 -3.999468 -0.9407598 -2.3429267 -11.737813 10.354169 2.1622663 17.43948 -4.4371758 2.4576051 -3.1897585 -5.0796075 10.066105 27.101091 14.591953 -4.2494187 -4.5562096 1.6582037 2.191428 -11.226745 -10.184054 0.72489274 4.4164724 8.16437 -18.021671 -23.442295 -7.14984 25.12737 9.91526 8.433579 -11.539804 37.952755 3.1568055 -2.598061 -33.514484 -0.10892616 -11.310092 11.104751 12.23514	Rotundifolioside H is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy groups at position 16 and 23 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a trisaccharide derivative and a triterpenoid saponin. It derives from a hydride of an ursane.
15922818	-2.1837974 8.713687 0.42609826 -6.362799 1.9859893 -22.83129 -8.296437 3.744144 1.3347468 3.782561 14.576244 -15.406149 0.91765577 19.075977 14.831481 -0.22131371 10.278886 -1.7631437 -28.694418 12.469394 -7.5170574 -15.625268 -0.33600694 -14.123178 -1.2150266 0.7307241 2.1707988 16.718578 -4.3700895 -5.6372313 -0.4390167 -2.41545 7.495497 8.308704 8.139396 5.1712484 0.66518056 7.128673 3.257407 -2.6379423 -7.863814 3.7065778 -1.6696512 -11.004929 3.2475884 -2.1837614 11.417953 -3.9872584 2.4003553 19.132267 12.96798 0.730266 6.102058 6.104603 3.2092905 3.7954407 -13.28697 -0.5617759 -4.2688103 -1.7788191 -4.7459264 -6.644543 -3.5099328 4.7966022 -2.8825564 -1.4639852 3.0639546 3.3841207 -2.3369 1.8785545 8.299327 0.5700059 -5.6045794 4.269841 -5.529167 -9.295552 -19.042004 21.54634 13.032921 12.747557 -0.6980156 -10.089913 -2.827347 0.663067 3.1747482 -3.1779413 0.5095235 -3.4891188 18.521658 -8.14446 -1.3150831 -12.704391 -0.43186966 1.2809258 3.1899588 -1.0930227 7.1204734 1.1560464 -10.72342 0.13352555 6.314613 -11.574852 -17.640366 -4.1805377 11.222352 3.8513987 -1.354015 -6.162609 5.877291 -2.6532137 -9.419681 -1.2214038 -3.8961442 -2.9199777 18.626108 -10.632422 0.10407309 1.3796766 8.261501 14.654961 11.47471 -0.5520657 -12.202565 -6.4734693 15.3033 -19.258026 12.351893 14.322654 -12.299169 5.1461735 2.3253577 2.3007448 -17.484404 3.27317 24.571928 12.017726 -1.0989083 -10.587175 12.757077 16.55952 -7.3352838 -1.6695079 -1.1785004 8.18757 25.600296 -16.606197 -5.966236 6.475371 -13.824418 2.571014 17.668457 -3.4497123 -25.402948 5.7815566 -5.722934 9.175709 15.175094 5.4527473 6.875623 -14.758943 -11.386195 2.1055095 -3.1927783 -5.583673 16.604595 -5.359242 27.991352 10.24536 -5.9410357 -8.045562 2.2921658 9.520548 13.755921 -3.7067542 2.2621272 0.18614542 12.546664 4.5417542 -8.635698 5.1969485 3.026223 -3.9097707 -20.220032 -6.0788918 7.26393 -4.682353 -8.138374 -0.025500119 -2.1925683 2.485462 11.600035 1.5436192 3.5304477 3.6377163 -9.863948 3.043706 9.763421 -3.4047859 -1.2069631 -2.652651 3.8824604 -13.946971 6.8086357 7.765599 0.2943184 -3.205449 -3.330565 -3.1436594 8.890798 5.7564907 -1.7580781 9.364808 -1.6086419 -2.9057367 4.7248735 4.105842 -2.8974721 4.8374896 1.9968916 -8.69033 2.7516415 -10.876863 -10.629885 1.4341553 -10.574294 -4.4880176 5.4016438 -2.687529 3.7527752 -5.779598 7.863231 15.837081 5.5845203 -2.848682 -8.803355 -0.99260455 0.37201113 1.3908544 -6.361977 -7.7506547 -0.48673669 -9.588379 -6.577496 -0.1454327 7.355784 -0.6357389 2.157218 -4.131222 -4.436873 3.4055126 2.4307966 12.315463 1.4358351 4.9104137 -3.4145594 2.1722896 4.284435 -15.024442 -1.1045423 -7.6813607 -3.134341 -11.136896 -7.5712767 4.6166425 -11.613996 -0.28733152 3.5644474 3.3423798 3.834493 6.809395 5.154055 -4.662593 -0.51140976 18.123701 17.669235 3.2963698 6.0431833 6.861949 7.4500523 2.05584 -12.361596 -10.826036 -6.681428 9.407941 12.530651 -10.510125 5.4898233 -4.230814 14.521371 5.1149845 2.0770395 -0.37120157 15.926814 -2.3978107 5.5075445 -11.934044 4.605262 -6.9535427 7.7351727 6.655876	Delphinidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester and a polyphenol. It derives from a trans-4-coumaric acid and a delphinidin.
69886	0.49086228 1.3655107 -0.34549537 -2.018642 -2.4376638 -3.458958 -2.7030926 2.2469287 -1.9394504 2.8814723 3.7372057 -0.31310084 1.4526746 2.22717 1.8583239 -1.7843044 5.393583 0.6465984 -4.8807898 1.4120731 -2.2751353 -0.7831678 1.2315954 -4.0425835 -1.7047052 -3.303179 0.602885 5.791894 -2.1141028 -2.8455782 -0.891801 -0.50242877 1.6637744 3.9237595 0.4278476 3.6857529 3.972993 0.74527174 -0.59378445 1.4478015 -1.2112936 2.549561 0.9209256 -3.9649599 -1.5437406 -1.9005142 4.737109 -1.7189751 -1.2166799 2.4706013 4.9161143 0.07870235 2.7477877 0.78459585 0.5777061 1.6751872 -1.1621624 -3.5411093 -2.2515626 0.056661047 2.6065707 -1.7769672 1.24143 2.9944885 -0.7617853 0.98151684 0.7011862 -0.16163948 0.93385214 1.957112 -1.7335001 3.5789354 -3.486 2.9920275 -0.20222077 0.13305962 -4.2822375 1.4728124 2.62902 3.6540012 0.33570564 -0.24217005 1.4395674 1.4621153 -1.2070144 -2.4621234 1.8551553 -0.893103 4.16708 -0.10830349 -1.0274429 -3.2118106 1.0813692 3.4080303 0.5219294 1.7583188 1.1959139 1.7116305 -1.8867072 -0.12508126 -1.6450394 -0.5006501 0.30688536 -1.5489215 0.512077 0.05069168 -2.0326254 -2.5220602 1.8180306 2.9190667 -1.5511447 -4.5213957 -4.6453266 -2.1188743 0.67737603 -0.7164133 2.1063101 1.5820874 -0.15677786 2.0896206 -0.60820735 -1.090963 -0.26338995 -1.5270276 2.599857 -4.4037123 3.179148 2.915818 1.4334948 3.346007 3.005094 -0.55737185 -4.654847 2.1520648 0.8182557 1.5374027 -2.763347 -0.81298697 1.0470355 2.9334743 -3.6375146 -1.4635913 -0.35930467 1.8098058 6.4049883 -6.4267087 -1.2698044 1.6192876 -4.012913 1.7210383 3.6689534 -3.9342375 -6.635765 3.0053241 -0.18568917 0.29018608 -0.5602783 0.10113382 2.6072474 -4.0602174 -0.785133 -0.033826545 -2.58706 -2.4583924 0.08045414 0.24448916 6.4363685 4.5193367 -3.9569182 -2.4879422 1.7850301 1.5707061 2.107585 0.93315893 2.123493 -3.6005592 4.367003 3.0392933 -4.1389976 -0.64056385 5.947334 -1.4602671 -2.507468 0.88272935 1.0363 -0.0007161349 -4.585053 2.421135 -1.5105827 0.65925586 3.1671994 -1.2950884 0.31444535 -2.3566656 -0.28703064 -0.346084 2.2551928 -1.2990155 -0.12912448 0.7443023 -1.4225106 -4.313068 0.94881487 2.050449 -1.7885039 1.278704 0.9613853 -0.45987222 3.7091284 1.9347471 1.0662496 3.271014 0.1525277 0.90333956 2.2363005 1.7529045 -2.6803746 1.9160663 1.9083053 0.18857741 2.4907737 -3.245831 -3.1266446 -1.5803584 -5.14581 -0.10152925 2.6590552 0.5808285 1.5152781 -0.847916 2.5438757 5.643298 0.3086687 -0.6785748 -0.8367798 0.7588136 -1.2802135 -0.02301509 0.27886188 -1.5767978 0.7165283 0.83883464 0.058162525 -0.7425351 -1.3524919 -0.6595757 1.7740637 0.13114494 -3.5345678 1.8383248 1.178426 5.526415 3.0583954 -1.5453168 -3.307637 0.44505253 0.57363504 -1.8890848 1.314922 -1.3104076 -1.15575 1.1424034 -3.463451 -0.96087 -2.6983247 -1.657203 -1.3940988 0.8267348 1.5228727 1.5836658 1.3989456 -2.4602907 1.7617812 4.4633975 5.019542 -4.0792055 -0.8282842 3.0692375 -1.0057118 0.12568629 -5.500086 -2.9681149 -5.2419524 3.1018212 1.8322701 -1.0337735 1.6823584 -1.670518 3.0033877 0.65789014 3.566525 1.8287816 5.188641 -2.8066635 0.057263233 -4.192898 0.5537847 2.8505473 0.6797612 2.561809	Tert-butyl benzoate is a benzoate ester obtained by the formal condensation of benzoic acid with tert-butanol. It is a benzoate ester and a tert-butyl ester. It derives from a benzoic acid.
24779331	7.088185 10.111332 4.8326964 -13.9574795 8.652561 -9.71533 -5.465146 11.668946 -10.775327 7.873726 15.807784 -16.539566 3.681768 -1.3384854 -2.1835825 -10.047392 -3.9757502 12.582862 -23.115475 -0.40578043 -11.065825 -9.031294 -0.46914524 -25.24731 -9.279935 16.938345 -1.05777 21.681564 -13.148785 -13.36298 1.2711203 -10.497252 -3.829354 11.575824 17.390339 13.439064 -9.717544 32.982616 -4.741271 12.867766 -6.40092 -18.906681 -4.3188305 -7.2229443 -23.158804 1.6326009 -0.9930092 3.8792593 -1.0557939 9.885436 17.892899 5.349168 14.627656 8.471191 12.620076 -17.851667 2.3134277 -3.542002 -1.6759675 -9.507175 -2.7633352 -22.99722 3.8410568 26.76777 12.779504 2.7201293 -0.28057694 -5.4768095 10.288619 -6.8289394 -0.79881656 -2.254439 -10.8318615 14.035668 -3.0809937 4.5052524 -6.746533 13.540112 4.0415907 5.4842515 -13.411948 -2.6117747 0.61120594 13.161952 2.4954963 -0.6324009 10.11181 8.086954 28.224207 -12.253767 2.5786092 12.79072 15.038081 -5.1548843 -2.6321647 -0.9125143 7.4833994 -1.3308105 14.182636 16.841036 12.9470005 11.063377 -9.021369 -1.2952418 -22.264547 10.08243 5.1171765 -2.0814412 10.077576 23.608667 -13.474882 9.874601 -20.99203 -3.3468337 6.7758994 4.6425056 -5.5567627 7.0753045 13.034923 19.320631 27.93752 5.9420643 -16.094282 -0.045716237 9.83 -40.241585 20.708971 26.900957 2.6684105 17.92681 24.83508 -17.267689 -9.890277 10.411763 15.905871 -2.8583138 11.343587 6.2035413 29.856049 1.403611 -14.9959955 3.6275814 0.92771685 9.201596 26.253162 -32.513306 -7.846558 27.145382 -19.927877 2.3505468 8.470445 0.9674175 -18.150114 4.859042 -12.363348 10.59085 10.791678 24.879414 33.86808 -2.4968722 -20.45242 7.8197484 -14.972269 -16.166916 19.58708 0.6651071 11.3478565 21.912224 -11.142125 17.429974 13.993905 21.868042 -2.06493 2.4049938 -5.1938415 -2.350943 34.041676 9.558286 -23.759666 -27.156546 2.2522497 5.1003394 -10.534174 -2.8601816 15.500569 10.0924 -6.404093 2.8778603 10.186708 17.467793 7.455367 30.416866 -5.5290947 -2.7085316 -0.996137 2.1266198 1.6269013 14.465183 9.356093 4.539864 -16.87993 -2.5669484 7.406634 6.6616583 7.8444123 -12.947535 1.1407578 -1.0129977 1.6998541 3.4532416 -11.769013 -3.3708 9.066455 -19.473095 -2.7674007 -0.9253796 -12.136417 -0.025987804 22.078688 -7.1349225 -7.625602 13.384197 -11.899748 8.344391 -38.381104 1.5043659 -12.370473 -1.2177883 -10.511538 14.103851 3.983709 7.3606877 -11.187781 -12.138343 4.1992087 1.3095543 26.194967 -0.80819845 -11.491056 1.088101 -1.3110367 -4.668617 8.366437 -8.051251 8.465544 7.429985 4.577027 -4.169301 -6.499749 17.16888 10.2333 0.5949843 0.7952425 2.61266 3.3494558 -5.0121574 12.018237 -17.476807 -14.363904 -10.2427 6.105174 -11.704667 -1.1646973 -11.676516 18.017332 -0.93288827 1.8773088 -14.018464 15.858439 -7.470884 -12.123052 -6.653295 6.3519835 3.3108819 5.2944465 26.400778 -7.8456235 -12.729767 15.89449 -9.455597 -7.402307 -4.6531305 -10.346484 -4.8140717 18.805523 8.784336 6.1475773 -5.0342827 12.162106 10.368973 17.828358 7.42453 13.134139 -3.001065 12.516254 -15.57874 6.240962 4.092072 8.443851 12.40742	1-octadecyl-2-[(9Z)-eicosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-38:1 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (9Z)-eicosenoyl respectively. It is a phosphatidylcholine O-38:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gadoleic acid.
121596204	-2.4074957 4.958861 1.6688737 -3.3107257 -0.8732123 -13.349922 -1.5089189 0.39020258 3.9450269 1.8456717 3.8698184 -5.038377 -2.9432073 5.4703975 3.8894968 -2.5065105 2.9376767 -3.8174982 -13.759269 7.8797755 -4.8100023 -8.632374 -4.0528164 -6.687102 -3.8223484 0.5910375 1.5684009 6.19381 -0.25440067 -4.3039556 0.86145455 -1.4438244 3.758111 6.3262477 7.10954 3.4184434 -0.8718643 5.572608 2.5613506 1.4474313 -5.478006 4.0899267 -1.1041985 -2.8667498 0.24285598 -2.062198 2.8933353 -0.45169106 -0.8973319 10.408394 7.6791635 -1.8929428 5.8635483 2.8752913 7.14063 0.98595876 -2.0107508 1.8662434 -3.8452344 -0.8573462 1.143165 -2.421679 -1.2826928 2.6790373 -4.003318 1.2985221 2.9389634 1.4804577 -0.47956857 -1.7558789 2.2121687 3.1302717 -6.4426665 1.901768 -2.9918122 -4.024982 -11.648258 7.210437 3.0478868 5.1944923 -4.7586927 -7.404404 -3.2074387 1.8996056 3.583103 -3.0277646 0.928131 0.33130616 6.5168257 -2.0882745 -2.6868305 -2.7350492 -1.3189754 3.930165 0.39191836 -1.0850029 5.4842305 0.81915 -2.0106552 -2.2620802 3.9226332 -4.477809 -8.297097 -1.853247 4.0673013 2.3338675 -1.8941005 -5.283075 1.1624491 3.6496146 -5.7236705 0.2556787 -1.3460311 -1.1189095 9.237821 -6.014287 0.61192435 3.6063187 5.2565713 5.4639378 6.2654924 -0.49579024 -5.1232624 -3.3904314 6.583237 -12.192285 11.153539 6.7022057 -7.417852 4.13719 1.9517503 2.1775115 -9.753142 8.035999 12.737997 4.786569 1.2930204 -3.0998702 9.955769 8.938155 -4.1063623 -1.832259 0.09984031 3.733132 13.9813175 -8.890914 -3.8888245 6.679194 -6.5631566 1.8195446 7.051165 -0.25997752 -9.324792 1.8289266 -0.019351378 2.9168239 10.044061 2.244179 8.84441 -6.1816373 -11.367187 0.60601324 -5.0686655 -2.1498566 6.2424555 -4.463276 16.039223 6.7436543 -7.692571 -1.5905411 3.8592203 4.913189 6.178887 -0.8537724 1.4096899 -1.6733406 7.489235 7.4668083 -3.9486928 -0.89968884 -0.4276387 0.86566997 -7.91333 -0.086017795 2.0548894 -2.5793402 -3.2030911 -1.3155377 0.07206237 0.58738685 6.213979 1.2034944 2.69804 2.278 -2.9520454 1.7146301 3.5085697 -0.13920003 0.8037069 -0.7128433 -0.106073305 -3.7264879 3.810648 8.054545 0.7764445 0.41573685 -0.69057775 1.4592614 2.6714048 5.6792946 -1.2324042 1.5283972 -3.0663614 -0.9802342 2.0726674 4.0147967 -3.1430442 0.9372019 1.9730376 -2.2369888 1.8384475 -3.5737507 -5.618539 3.2577248 -4.698016 -3.740263 0.9445847 0.5338406 1.2724007 -0.099892676 0.1871527 6.9348702 0.08919573 -2.2737813 -1.3284932 1.464703 3.3714695 -0.7441987 -4.9560018 -2.4971945 0.1770548 -2.0085301 -2.481079 -1.4455744 3.2524364 -0.89079165 3.0278733 -1.9896898 -3.2162893 -0.30224591 2.2858243 4.3157396 0.24150953 2.537537 -0.2614903 3.9891076 2.4806163 -8.412967 -0.59070957 -0.93111 -3.7532933 -4.729809 -0.9618006 2.071412 -3.2914884 -0.83704126 0.94313943 3.475349 4.839796 0.5696103 1.1157922 -1.0011345 3.3579931 6.8255873 10.826745 2.7267852 2.0764499 -0.06397908 3.407124 2.7468271 -5.207627 -4.5396385 -2.1911945 2.5651588 7.0612864 -5.213481 0.4979524 -2.3702188 7.717107 0.52331674 5.3214755 -2.1837783 11.314369 -3.1348536 1.8714986 -9.447602 -1.3773419 -2.455914 5.3423715 4.150537	2-methoxyacetaminophen glucuronide(1-) is a beta-D-glucosiduronate that is the conjugate base of 2-methoxyacetaminophen glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a 2-methoxyacetaminophen glucuronide.
14940714	-1.2416716 -3.543431 -4.340326 7.4773455 -9.363073 -0.8300634 -3.084301 -10.232288 -1.531852 12.994692 3.5914218 7.048817 7.151825 1.8467195 3.9186902 -8.078015 -1.9945029 -1.4821422 -16.31453 9.137312 -0.9482269 0.8680719 -7.465115 0.942043 -6.765128 -6.0303183 -8.743511 -0.73072916 2.7941954 -5.980493 0.04096598 -7.8984303 -4.5520535 15.437629 14.961711 -3.4164782 1.3041013 17.736647 10.198964 -1.3568617 -0.1362635 -3.7138295 2.0195122 -0.015891686 3.942104 -7.9535947 -3.0215452 -9.286742 -15.99143 5.2481894 25.24866 -8.390448 12.645718 8.122613 8.915611 8.326382 -10.228992 10.45704 -3.0958707 -1.1740688 3.4560282 -10.41824 -5.308551 21.944468 -0.59326243 8.150571 3.4503 2.9441562 3.7334538 -1.6314019 1.2234461 5.784067 -9.571208 2.4735405 -6.615495 5.442609 -2.9541547 7.4440956 7.637798 3.4788337 -10.262906 1.9984984 3.6862447 14.904198 1.849919 -17.964045 4.4950743 -0.9048293 9.469707 -0.3122486 4.372985 -0.29379177 -4.321208 -3.0066311 -14.166165 -1.6642007 8.267302 -7.8699007 8.366055 4.271381 15.917041 -0.2705732 -7.525525 -2.361824 0.46887797 4.4331503 6.127101 2.493898 -1.043954 1.6955703 -9.505383 9.078291 3.2631276 -7.3667836 9.083335 7.4958158 -6.133316 2.3982408 5.139509 2.0240636 3.8914518 -5.2936935 -7.9975834 -3.5441422 0.4020862 -6.9818206 9.384401 2.434495 -5.015559 3.191212 -1.6551486 -5.923508 -7.769008 4.767184 7.7590795 -5.6313066 13.574711 -3.4920044 -1.4304371 -4.206523 6.108224 5.771479 1.6482456 -2.8386114 2.39491 7.0286593 -5.106605 12.218369 -2.506035 -6.0924935 -9.435477 -4.2781105 -0.005888857 9.579195 3.1288276 -0.9315016 -0.51245517 2.4429808 -8.698299 6.320325 2.9516733 -0.46666685 1.8565394 10.616199 5.1825314 -1.0003309 9.710714 10.150114 -10.792379 -2.9622436 5.2204204 4.314743 0.5741247 -5.3995056 4.0743804 0.21772604 11.647378 -9.050369 5.198271 0.3812787 -11.442768 7.1007857 1.3697896 1.9936646 -0.20421186 0.90810466 -17.04979 -5.3964844 9.471924 -0.32193428 0.60254204 1.95232 -7.1689334 1.055053 2.7409337 -1.1978747 17.38205 -7.1005044 8.257285 4.344522 -0.8030452 3.5479357 2.2857952 8.909777 5.682683 -5.733728 7.5186105 -2.5201075 7.632503 9.532055 -9.690646 10.083165 6.4337087 -2.3732414 11.252603 2.5972896 1.7910782 8.582825 1.0834503 5.676464 -8.762053 -15.557083 5.479761 5.010681 -4.977816 -4.924201 -4.14964 -4.6027546 6.708206 8.683971 3.2405655 13.613951 6.9525867 7.94559 9.133092 4.929384 -3.0783727 4.89616 -14.062903 -8.728613 7.4048533 -2.0363145 -0.5248802 -2.6405468 -10.37197 -5.8694 0.7272626 -10.977815 -18.643993 -10.402382 1.0092133 -5.440774 15.394133 17.91788 6.9333506 4.659834 1.3927783 -11.972273 4.0404196 5.6838408 -5.7596116 8.088205 2.8392272 -11.549298 -1.3731478 -9.859505 3.5431373 -1.4285192 8.224065 5.3864465 -0.9742161 -7.572653 4.21627 5.9741755 8.333812 -5.4044013 6.523607 13.93339 4.1170053 -1.8526661 -6.4489164 -8.59251 -4.9268436 12.694425 5.1937437 -2.5331426 -8.423171 -7.8400474 -3.1582508 9.546243 11.172025 -3.5925508 10.541003 -5.841746 1.8538935 -6.0712886 3.643895 4.0691185 11.8516245 -3.859712	Cyclo[18]carbon is an allotrope of carbon with molecular formula C18 existing as a ring of eighteen carbon atoms, connected by alternating triple and single bonds. It is an elemental carbon and a carbocyclic compound.
145944426	0.3776148 24.669178 8.190718 0.38828623 6.98483 -48.0466 5.135124 4.7059026 25.599972 10.510182 0.30922994 -15.573577 -20.985228 17.796799 9.249471 -5.7467 11.740404 -12.990353 -58.847893 28.212313 -17.531322 -33.185986 -26.423939 -15.854349 -25.72511 11.27223 2.3862925 17.690577 0.33368602 -13.748874 2.6410372 -1.590583 7.583864 22.824211 43.333088 -0.54769504 -10.696105 28.957767 0.891343 0.16552857 -27.04557 5.02847 -8.2123165 -0.70367754 -15.074038 1.3898191 -1.5391783 13.960354 -2.9598012 43.063198 19.124098 -6.1837373 21.493729 4.167928 35.42022 -3.4011161 -8.396472 16.755632 -11.7568865 -9.542508 7.8991027 -19.285707 6.5329585 20.531197 -11.388501 -0.5926569 6.834049 8.401083 0.33409786 -15.120948 2.1156898 12.797031 -25.372047 13.929389 1.7940433 -10.104626 -36.77485 28.656137 -2.3178499 7.2595186 -19.749636 -17.440207 -10.577716 7.224916 8.087165 -3.6427667 23.721478 8.994374 22.09725 -10.6384735 -3.2951994 -0.33367288 1.2490222 4.2033124 -6.49074 -11.163017 22.45101 1.7475916 6.828154 -2.961683 25.353674 5.944208 -30.414946 -1.1745098 15.982512 7.6448617 4.925027 3.0763738 7.4557905 16.334703 -18.407692 13.303377 4.0765734 -3.135359 34.273045 -19.541424 -8.916258 8.09326 24.846333 19.30867 26.45984 7.3416424 -36.87454 -5.596762 11.688722 -48.29874 39.882355 20.995079 -25.570034 22.451595 6.9710627 3.896796 -25.510603 35.845665 52.632385 8.384686 17.729095 -5.228458 36.201504 29.417336 -18.057997 1.4410417 8.162524 10.57979 53.03137 -19.307573 -19.1782 43.800877 -33.344486 8.786543 26.504885 10.597338 -23.475973 6.4517965 -6.4958014 19.752695 45.186234 28.204935 45.913506 -11.195824 -39.53952 2.2949607 -25.466684 -1.7887913 16.034164 -8.147713 65.2741 17.532415 -23.209255 0.41358104 21.279919 27.34732 18.69162 -8.757127 -6.512616 0.31337297 34.005276 24.69786 -7.3878465 -6.433421 -22.917582 4.4766874 -21.43658 -3.1440191 10.054849 -5.330154 11.921697 -20.49831 8.686887 -2.5163124 17.22047 18.99641 4.8600636 11.545799 -1.4450411 19.385342 3.355125 3.6891124 1.6483316 3.6432054 -5.3494096 -6.2097187 17.72048 30.171553 15.751775 -2.4777794 -7.851317 1.9486661 -0.11665267 21.694677 3.8642688 -5.3953457 -17.07248 -9.949512 -11.574676 18.612518 -7.287355 4.104568 16.97998 -14.626679 -8.503498 -6.589772 -1.0331815 21.787146 -15.956005 -25.701246 -26.420275 3.2285783 10.40007 9.226497 1.197577 8.871637 2.2724912 4.3063874 -6.646925 3.1832178 32.985317 -2.1911714 -27.817366 -11.648398 -6.08139 -5.512114 -0.50764495 -4.588316 22.629623 3.977938 1.0313714 -18.307322 -3.1540093 -2.6276147 8.929491 6.6290746 -10.849418 14.564425 14.870112 21.50587 -1.375584 -41.50064 -15.623567 8.25016 -16.158508 -13.71029 5.455282 -5.0719433 13.146991 -10.987818 18.90894 7.871321 19.524536 -5.457518 -1.6698912 5.3513136 6.563839 -6.6292295 36.10748 36.386387 -4.7111096 -24.030218 15.023142 12.335585 8.355289 -14.788799 -3.3556452 -4.0871186 23.918158 -22.390621 -9.377979 -11.702804 24.681822 5.1728854 10.263648 -15.577154 37.605305 -4.1909547 11.4896145 -31.540451 -7.2207007 -5.867055 19.151567 11.799949	[alpha-D-Man-(1->2)-6-PEA-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a myo-inositol monophosphate derivative, a glycoside and a tetrasaccharide derivative. It derives from a myo-inositol.
16215147	-1.5243548 7.045623 0.35355717 -2.4294527 0.7881608 -17.207346 -3.5045888 1.3313726 4.601684 2.6129935 5.9588556 -9.473965 -3.4909177 13.861234 8.282858 -0.29760596 7.8819695 -2.9837337 -20.360117 9.630666 -5.157446 -13.189811 -4.802606 -7.773024 -2.9580972 2.3786364 0.94136417 10.091652 -1.4852067 -3.5504022 0.8519713 -1.6504996 5.898155 8.420015 7.5728416 2.148074 -1.2749 5.891053 0.26873952 -3.918485 -7.4505854 3.2592812 -0.20645724 -5.7204514 1.8573391 -3.3592923 6.9275174 -1.390233 2.0355198 15.05204 8.009009 -1.7148372 6.9949913 2.978457 4.6275444 4.0932536 -8.65865 0.9267103 -3.653511 -1.8313793 -1.3555467 -4.8356724 -3.2194483 3.661629 -2.1557393 -3.5772717 3.166346 4.434514 -2.741834 0.05507624 4.331534 2.706952 -2.9804428 2.4335432 -0.8090728 -7.633669 -13.565929 15.127935 6.9621735 6.501424 -0.6617116 -7.2782283 -2.2618513 0.5936707 2.9628236 -2.3298433 2.8367152 -3.315748 12.51464 -6.0829234 -1.0820637 -6.4611993 -2.3355656 0.8922902 0.7752924 -0.75318706 4.9085193 3.148405 -5.1046696 -1.2471261 4.288936 -9.135961 -13.39611 -1.4738837 9.995249 4.2187915 -1.8277825 -3.3514142 2.7753618 0.56003374 -6.6831164 0.090232715 1.0662513 -1.9412154 13.780893 -8.991679 -1.2888525 -1.2250515 7.2016554 10.146514 8.80958 1.1910831 -9.883999 -4.240741 11.018632 -15.367368 11.459236 8.397468 -9.607301 5.469827 1.2300085 2.305715 -12.029582 4.33905 20.517714 8.4768095 2.2291553 -3.7180684 9.068035 13.637818 -7.048147 -1.2381659 0.56563824 6.3970976 17.864996 -8.824749 -5.8532944 5.9241924 -11.518004 3.0613685 12.347114 -1.3848792 -17.7457 3.603218 -3.2446868 4.7931633 13.886154 3.9492033 6.219178 -10.343283 -9.909434 1.3870602 -4.437673 -3.7941926 8.772335 -3.5939493 21.75096 6.4108396 -5.8309126 -6.4475303 0.89515346 6.084793 9.836436 -4.325149 0.048711747 -1.2335027 7.35016 6.1234164 -3.5759 5.6711817 -1.8907692 -0.08064683 -14.208161 -3.927861 4.2728424 -4.0464926 -2.7724614 -1.7398157 0.5758936 1.4741622 6.3689995 0.96211517 2.216371 4.2392917 -7.20417 2.4100525 5.857725 -2.026848 -0.9355804 -0.6753456 3.826944 -8.651841 5.342093 8.427738 1.5898955 -0.8900575 -4.1493316 -2.2097857 3.6562345 5.0446806 0.6777395 4.5944815 -3.5174196 -4.3223524 1.7777554 4.3360887 -0.7920938 3.0578535 0.8723053 -6.1286926 2.3054569 -9.534505 -5.1571054 2.3311825 -6.3007803 -7.119857 1.0363495 -2.159631 2.8372436 -3.0502832 4.8092213 8.530249 6.13492 -0.9863859 -5.646387 -0.49969235 2.1403844 1.2409774 -4.535407 -6.748162 -1.5885534 -7.675111 -6.8899875 -0.09205605 5.161854 -0.832637 2.5507526 -3.0796654 -2.409144 -1.0656064 3.698185 9.450845 -1.0703294 3.9373758 -0.36086702 3.4710977 3.6277368 -11.540027 -2.8489237 -3.3981466 -4.4973354 -7.8163743 -3.8191388 3.3400385 -8.447462 -1.7555171 3.4217846 1.7455211 4.1876607 3.8794708 3.3495386 -2.7304153 0.09391399 11.007502 14.83494 4.4095073 3.867606 1.7653781 4.185204 1.4974909 -9.46866 -8.199737 -4.460207 6.1143456 10.56014 -9.621593 -1.1127934 -2.8940935 14.196863 3.6809583 0.89957225 -1.9103065 14.918652 -1.2154418 3.5318503 -11.754276 3.25227 -6.116465 5.1099396 6.423645	(2S)-5,7,3',5'-tetrahydroxyflavanone-7-O-beta-D-glucopyranoside is a flavanone glycoside that is (2S)-5,7,3',5'-tetrahydroxyflavanone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Jasminum lanceolarium, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a trihydroxyflavanone, a flavanone glycoside, a monosaccharide derivative and a beta-D-glucoside.
54717357	0.6723877 1.6171588 -3.097825 -1.8185303 -3.5305905 -1.4361216 -2.0511465 1.4817628 0.9326472 0.6719824 4.6935954 -4.2751894 1.977624 8.230443 2.3761652 -2.4677072 4.916619 -1.1916403 -7.348617 1.3840795 -0.22740665 -3.7360377 -0.18583786 -2.4348092 -1.21318 -2.015205 1.0860016 7.141822 -2.285434 -2.5609426 -0.20247532 -1.2061468 1.9446423 3.8653557 3.6976707 4.017239 -0.04000482 1.6132205 1.4546499 -1.0911989 1.983243 0.8823047 -0.6666949 -5.857371 0.18699023 -1.0266645 3.1078882 -1.8746394 2.734221 3.4550157 3.9930897 -1.5228 1.9148079 4.45038 0.051789954 0.772826 -2.4699655 -3.1582634 -0.97754407 -1.173878 0.13505197 -2.1676066 -0.9252686 2.9002407 -2.134379 0.93817794 1.5949198 3.926543 0.557919 0.37829578 2.4722567 -0.33583295 -3.0650034 -1.5711168 -1.3651708 -2.6854053 -4.849141 5.46507 4.815771 3.997722 -1.3917682 -2.1044207 0.5407491 3.084961 0.82190347 -1.6473523 -0.54151696 -2.5666976 5.072778 -2.717221 -2.5371704 -0.72538805 1.5493816 0.19686188 -1.2347859 1.4943655 1.9266647 1.7104998 -1.1297872 -0.2022765 1.0973587 -6.4850574 -4.373398 -1.5597492 0.89792705 1.6334751 0.2763672 -2.1725845 1.3713315 -1.7273462 -1.8822709 0.88119924 -2.8183103 -2.2348008 1.5833873 -2.352452 -0.15067957 0.03260785 1.7270913 4.613832 1.9914535 0.64573056 -0.018737823 -2.2113733 2.7148268 -5.592946 5.009219 0.54372805 -2.20609 2.793171 2.4882755 0.60056543 -5.3632364 1.5660751 5.386327 0.83636004 -0.36681238 0.5586983 4.570028 6.631758 -1.4861519 -1.9433162 -3.824362 3.6784806 4.3941336 -5.548134 -1.1839035 2.2056897 -3.65264 -1.7723632 0.32875738 -0.7643901 -9.254692 2.7601185 0.11703615 -1.4100473 1.8903615 2.624608 1.4279002 -4.7610807 -3.5588014 2.3630593 -0.32460946 -3.3980947 3.726916 -1.3879645 4.335513 5.7131286 -2.5828364 -1.5173897 -0.55593526 4.0399733 2.6540372 0.86392206 -2.1928024 -0.8418646 3.4766424 3.0665174 -0.3350937 0.574339 1.6399279 -0.67474794 -4.778457 -1.6637738 0.3340394 -1.3855873 -5.0820265 2.222834 1.5078638 1.5277505 3.0358567 2.8586693 0.55130374 -0.6748607 -0.7958472 -0.74356496 2.0078094 -3.0044718 0.55560684 0.38426304 -0.4619751 -1.7542626 0.49432746 3.1949646 -2.2166684 -0.21145745 1.11829 -2.4665577 3.8495228 0.98251 -1.207941 2.8628054 1.3822966 -0.9105154 1.2842267 -0.19402122 1.2858227 1.9782604 0.09632787 -0.5534675 -0.6322096 -1.6329112 -3.2434645 0.55904233 -3.5420744 0.04376761 3.9671197 -1.9433272 0.576229 -2.108136 2.7636945 4.780993 1.4207768 -2.0010262 0.30198747 -0.26287556 -1.4411235 -0.8066547 -0.8658498 -2.4665947 0.1066252 -1.5501695 -2.3712056 -1.1563523 -0.1931614 -0.061152607 2.0577526 0.91078186 -2.5458436 0.10739219 0.54049474 1.9613696 1.4741131 -0.6029138 -1.1440705 -0.8313033 2.4347255 -1.9125235 0.36542436 -3.415422 0.3546679 -3.0819395 -2.6321719 1.5068537 -3.9646707 2.4874089 0.6004173 0.9798091 0.39684606 2.1695952 1.4274055 -2.2261293 2.0575342 4.3447456 1.4020267 -2.2907712 2.386563 4.2385583 1.1524825 -1.4518051 -7.3202963 0.27347237 -3.3800106 3.5166662 2.2168374 -1.7897857 -0.024425907 1.152674 3.5709875 1.3817824 2.1345005 1.4748304 3.189332 -1.8895224 0.04541385 -3.9763415 1.0529546 0.636866 -0.51426125 1.3277494	Fumigermin is a member of the class of nectriapyrones that is 2H-pyran-2-one which is substituted at positions 3, 4, 5 and 6 by methyl, hydroxy, methyl and but-2-en-2-yl groups, respectively. It is a secondary metabolite produced by Aspergillus fumigatus and inhibits germination of spores of the inducing Streptomyces rapamycinicus. It has a role as an Aspergillus metabolite. It is an organic hydroxy compound and a member of nectriapyrones.
5311364	4.0873437 7.303618 -3.6517663 -1.653694 -5.075945 -6.1969805 -5.3829856 -1.0951201 1.3285562 7.979004 7.3532166 -6.0109468 -0.9170184 11.226134 1.372112 0.55771273 11.0153055 -0.98380387 -9.4328 6.538398 -5.650984 -9.333704 -8.861364 -0.595323 -7.5501957 0.9160314 -0.5000128 14.038844 -0.4073802 -5.0172 -0.34667528 0.73343354 -0.013618887 5.8763995 8.8151865 2.0257876 -1.7044002 4.4949245 -4.169837 1.372666 -5.373603 2.5423038 10.664165 -2.215912 -1.3062992 -3.4564643 3.396978 -2.8814957 -3.7531643 4.393931 6.6437845 -3.8204596 4.5635657 0.35339594 2.392105 6.8995705 0.26702026 3.9909441 -2.0416174 0.18664575 4.6772256 -4.781737 -4.6384377 7.787693 -3.7971222 -0.8421916 3.1779187 5.9627438 2.187108 -2.7585216 -3.2888875 3.1880379 -3.9856951 -0.98444587 5.388787 -5.790166 -2.2546086 9.790525 4.512991 4.810422 -3.128143 -4.0744843 -0.6797463 7.105892 2.6825814 -6.5527635 4.3580837 -3.3668778 13.071008 -6.1784315 3.6124737 -1.0268278 -3.3944433 3.0522351 -4.651983 5.9044404 -0.49667495 0.54342926 -4.404431 -2.0027556 0.09643704 -10.07059 -9.6772995 -1.5980766 5.9286847 2.4232745 -6.35423 -8.4407 -5.3523183 8.376089 -8.890204 1.2015171 3.790901 -0.18326424 7.088496 -4.7608476 -1.4018145 -1.9961771 4.852439 6.5031047 2.355863 2.544799 -5.521697 -3.965713 7.982729 -9.765819 9.692193 4.661398 -2.8119035 9.230485 4.5035257 2.3733037 -9.159461 1.3868583 9.539797 4.736032 6.55882 4.4343166 8.832994 8.704521 -4.9962177 0.4755649 -0.4966037 6.1057215 0.6156911 -4.5786715 -6.261121 4.8543806 -3.7410955 -0.48532075 -2.60908 -2.1443975 -7.251797 0.7215891 3.5735433 -1.9076421 6.789131 3.056888 4.782563 -4.0349154 -5.620619 3.2847793 -7.8131485 -4.0779443 -9.562849 -3.5453508 8.017858 0.6555681 -5.5807734 -2.93007 -1.3496006 2.8820193 2.9092846 0.42017707 -2.0668058 -4.059876 0.17090231 7.492392 -1.5052431 4.459216 -1.8820884 5.559988 -8.882693 -0.6000419 5.2285504 -0.67272604 -3.739817 2.558086 1.7082067 2.143186 8.367668 5.889813 6.9412704 -6.035823 0.24983644 1.6136389 8.473651 0.12253142 0.25510457 1.9553051 1.760677 -2.1406112 5.681631 6.808693 5.2165737 6.7307606 3.355092 -0.42243293 2.2384098 6.5047817 0.45060956 0.5171026 -2.3729424 -5.361073 4.338882 1.361444 -0.46226758 -4.389078 -1.3608708 1.8552848 4.7161226 -5.1026435 -4.1519227 1.0072975 -0.07871723 -6.3734922 -0.17208792 0.3267153 -1.1463583 1.648921 -0.61914814 -0.80250984 4.3933706 -3.023325 1.7271541 3.7433724 3.238764 -0.43128377 -0.3959495 -7.907998 -5.3261766 -2.5437765 -5.820968 2.5168788 -5.629944 -3.7496717 0.97231394 5.517228 -1.9310611 -4.2789793 4.4408183 1.0388023 -2.7823458 1.5899928 -1.1661384 5.954103 6.2604685 -3.027731 2.5509255 0.8384925 -6.990292 -0.8491932 -4.959488 1.0720228 -6.5432816 -4.9082856 2.0561538 -2.0095963 3.845993 -2.118992 -1.6779261 0.38042635 -3.294325 8.091856 7.5422554 -0.7309522 -1.8358265 -2.093027 -2.314146 -7.289187 -10.975764 -3.9918847 -0.30894783 1.8226149 1.0185465 -7.2318873 -9.819526 -0.40409407 8.839159 3.1278446 1.2377917 -2.0791833 11.701816 1.886587 -2.3983572 -9.544356 3.807439 -3.2676606 0.85619164 6.278513	11-dehydrocorticosterone is an 11-oxo steroid that is corticosterone in which the hydroxy substituent at the 11beta position has been oxidised to give the corresponding ketone. It has a role as a human metabolite and a mouse metabolite. It is a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, an 11-oxo steroid, a corticosteroid and a primary alpha-hydroxy ketone. It derives from a corticosterone.
25245316	9.051717 19.99474 7.4565744 -10.456231 7.6221113 -25.396868 -4.750726 18.762756 3.1096916 14.48213 18.757622 -16.938908 -1.1821167 4.593783 4.3170104 -12.741813 4.3187814 1.4982322 -33.37631 10.947855 -23.3395 -20.622293 -18.037127 -22.023384 -16.816076 11.287647 4.743476 19.967897 -10.724804 -17.757908 -1.3727874 -5.4732084 2.1719763 17.493156 20.211775 10.770262 1.5647866 25.46284 -1.0344514 9.66939 -15.227013 -4.45923 -3.4051402 -8.823987 -21.38305 1.441533 7.0365605 0.61698407 -4.5412607 9.987211 25.316603 0.44873434 15.903855 13.106329 20.412151 -8.434854 4.048535 -3.4847562 -8.541018 -12.388862 4.8147507 -16.319248 9.11394 17.550642 -0.23416704 -0.4726128 7.1948786 1.1090153 6.9775844 1.2489613 0.7838187 6.5592833 -21.197521 9.666202 -2.9458928 1.9066379 -19.239157 8.898938 6.572956 6.437608 -11.302636 -12.829786 -1.6852134 10.326572 4.0356636 -2.7220938 13.44869 10.247734 20.03376 -10.750054 -3.0161765 3.2054775 8.7142515 3.2526324 -7.7300997 0.11219084 16.180124 -2.536312 7.749212 6.637459 11.861352 10.30285 -12.655684 -2.013662 -7.66428 -1.1637151 1.5673188 -2.5407293 9.58254 25.750137 -20.038412 -2.1019778 -15.838187 -2.6218736 15.96044 0.32491624 -2.5052848 1.7296461 15.979873 16.76306 24.400991 -1.8051801 -27.701883 -1.8941139 12.936198 -29.235727 31.259481 20.053774 -0.7020556 23.07277 18.006224 -3.7018518 -19.158272 20.641983 27.137163 1.2650748 10.175822 0.97343576 32.391182 15.014534 -3.302932 -5.5516105 3.424748 18.95936 31.026249 -28.74061 -6.484685 30.440638 -24.464228 3.7424328 16.139896 2.0153196 -24.691689 2.0476263 -8.092315 6.582345 20.540628 24.210314 28.58923 -10.920883 -18.341673 3.865023 -22.48665 -14.451644 12.618051 -12.040678 28.582098 15.972925 -20.93723 2.6273537 8.863883 16.173464 10.714973 -6.344332 0.42002788 -7.1117463 29.475258 12.45896 -4.649932 -12.411319 3.2403166 -0.057481438 -9.730119 -2.4869132 14.991805 2.627758 -4.9497595 -2.2714958 5.3978777 4.009594 15.742304 18.569305 1.0431432 -3.033777 -8.820299 4.557152 3.3401396 0.28742433 -0.74314076 -1.5125744 -13.808986 -11.760918 12.61215 19.038074 3.065254 -0.016825706 3.410916 -2.0003445 12.944938 14.044245 0.072740406 1.8682828 2.9181857 -1.0972624 -0.15693203 10.14698 -8.299664 5.1687474 16.723732 -1.5654585 -3.871422 -3.9651458 -12.018389 9.481537 -24.584927 -8.920033 -5.769209 0.29253805 -2.7427442 0.84872854 -1.374201 13.779176 -8.996603 -9.328154 2.172529 2.3036928 23.521292 -4.855279 -4.0386105 -3.5905654 7.7907844 -1.2854211 -0.27307764 -7.9267178 14.094548 -0.30759418 4.889938 -6.7962737 -5.35287 2.117456 17.01445 7.3404136 4.762456 0.23028283 -2.3835096 6.7456746 7.9518065 -21.836828 -7.6720138 -7.2578964 0.20378482 -11.733484 -2.6081789 -5.685722 9.72816 -3.783988 5.3200045 0.42562664 13.164238 -8.136453 -2.7801013 4.6849976 16.27838 1.7009709 21.85533 9.284856 -2.981758 -15.266494 3.1553233 1.6522714 -0.2807576 -7.2472816 -10.029878 -1.2776767 16.904034 -6.540494 1.286092 -8.408792 10.604774 -2.981805 21.55952 2.003999 16.774267 -6.339868 6.004828 -20.352036 0.21539336 8.772825 8.174149 10.859106	3-oxotetradecanoyl-CoA(4-) is tetraanion of 3-oxotetradecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a 3-oxotetradecanoyl-CoA.
10021867	-0.3728993 5.062487 0.6095337 -5.9391303 0.05678983 -11.174286 -3.4372003 4.252304 -0.780918 2.1195602 3.605216 -7.756893 0.98187363 0.5613846 0.7422923 -4.404716 -0.33667815 -0.47268647 -10.727738 5.101616 -8.764248 -5.2425737 -4.633014 -8.492617 -4.783927 2.8100493 2.4464493 5.7023926 -3.954663 -4.7283907 0.97513837 -2.432717 0.83567125 8.264063 6.337384 5.296295 -1.0953748 6.145496 1.9943216 4.8795567 -3.1149428 -0.13629203 -2.759173 -2.3882346 -6.5200872 -2.4302363 1.4611194 1.4119126 -0.8920492 7.70536 5.073882 0.8788443 1.6404685 5.2445 4.622378 -2.054266 3.2460492 0.022999287 -2.9148397 -3.5107646 -1.2510332 -3.7986848 4.2331915 5.2384167 -3.729114 1.9314792 3.7837293 4.557767 0.503138 0.45399767 -0.21516857 4.3265247 -8.665202 -1.8603158 -2.8262534 -1.765618 -7.7587667 3.3581605 2.9333434 7.4600625 -5.713648 -4.653564 -1.5892407 7.510133 3.5830688 -2.3028011 2.674345 3.0848482 6.9859004 -2.3192506 -2.4216585 0.6602777 -1.3479275 3.66139 -1.4633865 1.0968647 1.4746922 0.9721348 -2.2970777 0.6345333 2.3592615 -0.50589186 -5.572701 -1.5326607 1.7811663 -1.0139998 -0.132628 -1.8972768 -1.0927175 6.402586 -5.9207673 -3.457081 -5.416044 -0.9909837 6.5842953 -3.955129 2.2344263 5.714202 5.2809396 8.176328 6.2420254 -0.29243252 -7.9349236 -2.0294456 7.4917693 -9.181279 12.7976055 6.740994 -1.0404314 5.369135 9.634442 -0.079034425 -8.282853 8.421207 11.255994 0.15651734 0.40537763 0.1001176 13.63421 5.42728 -1.6845053 -4.6712017 1.6908104 6.901788 9.700952 -10.981673 -2.2962224 7.29376 -9.178705 0.8579997 3.4117982 0.36012265 -8.109236 0.9540374 -1.4881938 -0.5961063 9.00816 4.0107026 8.49278 -6.53147 -8.863912 0.37725872 -5.9424706 -6.6041965 4.435639 -6.7794175 13.033551 6.4368033 -5.664502 -0.031596437 -2.134959 4.1129265 3.931717 -0.42691857 -0.96707046 -3.6154137 9.824078 8.595992 -6.8766685 -7.953607 3.7153783 -0.7304404 -4.7349854 0.9293303 8.047507 -0.3007486 -3.1741557 0.824872 3.375735 3.4974616 10.850675 5.5539103 0.34611082 -1.8152223 -3.0944843 0.3388157 3.2105742 0.77566326 1.2775013 -2.5035586 -1.3274118 -4.8111076 4.7396765 7.6864457 -1.4832249 0.022639057 4.0237627 2.1927989 4.567445 5.1340804 1.2316661 2.287384 2.6092117 0.81103593 4.303179 5.9430494 -4.1118937 1.0446973 1.2884965 -0.5250999 -0.17629072 -3.9273558 -6.5403123 2.1937306 -9.440377 -1.4155409 -1.4526247 -0.52668226 -2.895003 0.9430847 -1.9371295 4.689985 -4.871658 -4.226577 3.6550398 4.232159 6.19774 -0.24961805 -0.37452525 1.0057718 2.624619 -1.4808285 -1.304604 -0.6889752 2.2349677 -2.898812 3.6939957 -2.6522012 -3.3768246 1.417424 8.548735 2.2665935 -0.09833135 3.0303147 -1.9974 2.7937727 5.6626835 -6.733823 -0.08052833 -2.1466205 -0.37466225 -5.0809956 -3.4454968 1.7885464 -0.764771 0.5428442 2.7929208 3.2965896 6.922467 -1.5035228 -1.3686588 0.63597107 3.5793521 3.1155984 8.495964 -1.7549378 0.39693666 -0.6144345 -0.35414153 -0.9268235 -3.8291237 -0.64483356 -0.08012063 3.112219 6.9530134 -2.5649009 -0.4801297 0.4949938 4.954145 -3.1608388 9.418466 -1.8450738 5.80391 -4.183589 -1.5616161 -8.4910755 -0.24605815 -0.8466881 2.9495711 3.2007024	WF14865A is a member of the class of guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against cathepsin B and L. It has a role as a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and a fungal metabolite. It is an epoxide, a member of guanidines, a monocarboxylic acid, a member of imidazoles and a dicarboxylic acid monoamide.
9828474	0.58693373 6.5433474 1.6972609 -8.895086 5.000606 -8.458604 -1.6364365 10.824779 -8.618937 9.797266 6.671856 -9.14554 3.1395738 -9.8730955 -1.1932265 -8.113866 0.060655184 2.7604637 -12.377322 3.3234382 -11.360175 -10.699761 -5.8057523 -19.278547 -2.6953433 13.963308 4.8710303 8.800686 -6.603226 -12.804686 -3.3506308 -6.8173184 -1.3046609 12.300652 5.7127867 7.606747 -6.9209642 21.040699 0.26369873 13.716157 -5.7459974 -12.172097 -2.0210733 -1.5366033 -13.707714 4.168301 -1.7991935 2.5926661 -6.452522 8.62344 7.806479 2.181951 8.435744 9.509965 8.731173 -6.100612 6.155114 -0.7904698 -0.929918 -5.175353 -2.6190689 -6.6047587 7.9062486 9.849584 1.5670664 1.5723325 3.7123268 -0.16633268 2.87197 -0.18180254 1.8086782 1.75407 -10.062437 6.844526 -5.6869626 -4.8624353 -1.840179 1.8593094 7.975493 3.3214653 -9.896122 -7.68351 -4.9878564 8.235729 6.561469 -2.1561909 2.8511233 9.9827385 12.532458 -2.0229344 1.9191773 11.081282 1.8294199 4.913412 -3.7350888 -0.92939186 4.072083 -5.1391788 5.2388563 7.7936573 4.529286 5.1382246 -7.0639596 -1.8744453 -7.6445637 2.347739 1.2206986 -1.3505814 3.9759107 13.799386 -12.363131 3.047396 -12.652293 -0.84378564 0.29342273 -1.4591279 -1.9500031 5.362579 -0.42645046 14.1376505 13.295665 1.7711427 -9.617183 -4.4645786 5.514611 -17.087227 13.448806 11.540486 1.9765506 12.016982 17.051233 -10.161568 -7.810951 11.429933 8.419209 -2.273306 2.8141818 -1.2012287 21.578197 0.17749727 -6.87329 0.22825359 2.6058729 9.40455 12.607318 -17.331629 -4.275529 15.388779 -12.092276 2.5512214 5.377352 -2.354802 -5.6739254 2.9179971 -6.3915467 0.0002470538 13.982647 9.681515 17.687944 -2.8287625 -16.81548 1.2572036 -11.74708 -8.332081 9.929027 -4.051414 11.334655 13.904077 -10.66048 6.238379 4.2266746 7.306256 1.08299 1.7013988 1.1010485 -5.597763 20.505322 10.955411 -19.97219 -15.290022 7.6038313 -0.24919932 -9.367003 3.5156877 9.945961 7.0026636 -6.018043 5.612332 3.7230778 8.685309 10.088363 16.634233 -2.778673 -0.76226956 -6.0591755 0.9755577 4.266539 9.806258 3.8277998 -0.029985115 -11.69722 -7.443953 6.8576884 8.3917675 -0.8550391 -10.570589 4.28172 5.202442 -0.75890505 5.7130117 -4.4773846 5.4676147 8.388429 -8.868097 6.8977356 -0.89720905 -13.596213 -2.357679 8.1043415 -1.8621697 -1.9250515 8.476481 -8.592805 8.012921 -19.761564 -0.5356524 0.06993243 3.2549558 -5.687692 3.4911175 -0.8699052 3.8312507 -12.083233 -6.957842 3.7928693 7.418984 10.149092 -0.29013267 -1.2357148 2.9640331 2.9569497 1.4272745 0.8816501 -2.096099 2.413077 -2.582792 6.689927 -2.9300911 -7.1321793 9.278055 11.992977 0.41674113 0.94106466 4.2021227 -4.556879 -5.5391474 11.675874 -11.454238 -3.6968324 -8.111269 7.107064 -11.25776 1.1887616 -3.461215 7.4230285 0.9937837 6.685897 -1.6364856 12.8995905 -3.8194401 -7.639634 1.649578 10.6004095 5.660939 9.290816 6.385243 -6.148852 -6.2207603 4.583335 -4.959988 -9.808447 -2.602798 -3.0837379 -4.723399 13.300165 1.9212723 4.554406 -0.07584512 8.174861 2.9407148 16.468409 -0.25324675 6.9895434 -0.3366017 4.939118 -11.369631 9.406852 4.277829 11.892948 5.644736	IC202B is a C-nitro compound isolated from Streptoalloteichus sp.1454-19. It is a siderophore which exhibits immunosuppressive activity on a mixed lymphocyte culture reaction (MLCR). It has a role as a metabolite, an antimicrobial agent and an immunosuppressive agent. It is a C-nitro compound, a hydroxamic acid and a primary amino compound.
24796784	-0.06833267 0.75714517 -0.24038784 -4.1965094 1.4022481 -4.6437874 -1.3225725 3.9538918 -2.5699983 2.4462364 4.400003 -6.447627 -0.9504967 -0.52444595 0.67163044 -3.8945646 -2.7103047 0.21128613 -6.1524506 0.9685083 -6.6294074 -2.8943443 -1.2766721 -7.0792403 -1.2692455 2.6160352 1.3651582 5.0372157 -5.0971565 -2.9591517 -0.27290374 -3.1364272 -2.0211575 5.0759683 3.7311788 4.20062 -3.3781679 6.7109356 -2.9990299 2.9069042 -0.9499339 -4.7611284 0.12723343 0.3440379 -6.90354 -0.5515187 1.4072282 0.47315162 -1.3384659 5.62088 3.684488 2.4514759 4.2426543 3.8384335 1.2932094 -2.2929697 0.5359011 0.15078053 -0.8512005 -3.1552315 0.23080438 -4.8634253 1.9459349 4.713512 0.18562916 0.6481743 1.8419378 1.2191174 0.97869956 -1.288426 0.3003217 -0.6918245 -3.2460787 1.8878301 -2.2306967 -1.7606415 -2.6774764 4.0947933 3.1842887 3.5969458 -2.9353347 -1.1273242 -2.0064461 4.274884 1.3276114 -1.393843 -0.42944816 2.1957684 7.8711166 -2.2174428 0.24934316 2.4920669 0.04284662 0.4779142 -0.14481959 1.0008034 2.6999419 -0.5357 0.6481639 5.369773 -0.13621888 2.8698096 -3.5582185 1.2635796 -2.8786747 1.6061999 -1.4447876 -0.29123646 1.8186564 4.7982473 -7.05256 1.3316606 -3.6354463 -1.444473 1.1182332 -0.12630737 0.25199217 2.396937 0.7602967 8.286107 6.862933 1.9864697 -4.2743945 -1.4207463 1.9585836 -6.7947197 5.7239766 4.436524 0.6018573 3.3288698 7.6358805 -4.497468 -2.1757095 3.251874 1.8264967 -2.4802709 3.5015013 0.314389 7.190552 0.56382185 -4.8359947 -0.39317083 -0.14719392 2.4392905 6.842395 -6.9990034 -3.784122 6.1049848 -3.9070024 -0.58798397 2.400751 -2.6286092 -1.8066783 1.2585198 -2.0098317 -0.1009347 2.6398919 3.350079 6.3266096 -0.29158843 -3.9191575 0.62116826 -4.543777 -2.8681633 3.903668 -0.91412556 3.0293536 3.9789698 -3.9341338 1.6039777 2.3501246 5.120707 -0.05254811 0.6151989 -1.5042942 -1.3460736 7.3929515 5.7275753 -7.351533 -8.4794855 1.5873042 3.1995313 -2.3229513 1.5480102 3.7770426 3.9445202 -0.304784 1.7211897 2.935307 5.6911373 2.861581 7.625935 -0.48503476 0.13782966 -1.2310046 -1.4516629 2.0759456 3.9075804 1.8925155 0.26593027 -3.870651 -3.700384 3.8516219 5.1937895 0.38543457 -2.36759 1.0070457 0.7100287 1.353631 2.2938807 -3.2989013 -1.15743 0.16767655 -3.5394444 0.24866645 -0.11877296 -2.858144 -1.2966509 1.55745 -1.635532 -2.6536784 1.6935163 -4.171873 2.2089107 -7.951772 -0.92388237 -1.6000504 1.8746445 -2.5991304 4.478354 -0.59173846 3.2673962 -3.7071009 -1.2694731 1.756207 0.0027853623 5.565997 0.27633023 -2.0437179 0.014577389 -0.699628 -0.87128687 1.5900695 -1.3613636 1.5957806 2.8044372 3.4525816 -2.21684 -2.8683112 2.2801144 3.085287 0.7991222 0.788877 1.3991108 -2.3526163 -2.126522 2.8627138 -3.4126956 -2.1802402 -1.4169801 2.1194422 -2.970651 0.13761659 -0.14017397 2.6639543 -0.5042412 0.9309664 -0.5385602 3.7679067 0.31608352 -1.0495116 -3.548931 0.745913 3.9526222 3.6665819 3.2088828 0.30055743 -1.5013899 4.3796277 -2.9278626 -4.754115 -0.9955681 -2.6160393 1.1234016 8.168587 -0.19035731 1.6870698 0.034653105 5.2082124 2.8573704 7.622373 0.24592084 4.2894955 -1.7653768 -0.0189149 -5.520242 0.9342611 0.4317612 3.0280683 2.8262045	(9-methyldecyl)sulfamate is an organic sulfamate oxoanion that is the conjugate base of (9-methyldecyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (9-methyldecyl)sulfamic acid.
46878429	-2.5451725 4.9860716 1.470455 -1.1341559 -1.2912228 -15.223159 0.36181283 0.59068227 8.859503 4.9012017 -0.18276803 -3.4388692 -5.7669797 4.1449614 3.8482354 -2.5519075 3.7462075 -6.958713 -15.931963 8.934745 -5.557957 -13.614092 -8.7977085 -4.7495756 -5.341918 1.5540364 3.5371141 4.985172 0.942685 -5.9086423 1.436181 -3.7410908 2.3239293 6.675926 11.221819 1.5894285 -2.6936696 7.714282 1.774491 2.680787 -8.117454 4.1715207 0.7319261 0.5153601 -1.1358604 -0.99279976 0.02327197 3.079727 -2.7301354 14.415027 8.572853 -2.2840242 9.170326 2.8726015 11.670439 0.4660787 -3.1808534 6.2512994 -2.8695335 -0.9603958 4.857934 -6.2297606 -0.34576172 4.0383983 -5.623877 1.4023868 4.674445 4.5329423 -0.9079037 -4.604909 2.0549867 3.0116103 -8.919595 1.1007923 -1.6202726 -5.8705335 -12.941014 7.414263 1.6346188 3.5142198 -7.2402773 -6.2990136 -3.1451385 2.1872437 4.995568 -3.4118705 5.1237364 2.4382062 6.8280096 -1.6941681 -1.1533602 0.9882648 -0.99578065 4.392877 -2.4861126 -2.686355 6.871492 1.9043941 -2.1829696 -3.2995682 7.1904807 -2.6007624 -11.183854 -0.9216503 6.585584 1.4233043 -1.9387755 -0.37158835 0.49671662 2.6294754 -5.5819063 4.022647 1.119322 -1.0636871 11.222782 -6.9219217 -1.4865708 3.9250333 8.319903 6.626586 7.902389 0.41375 -8.223439 -4.5187054 6.1174946 -13.436624 13.2425 7.01284 -8.667716 6.076819 2.5243497 5.5565467 -11.161962 12.601812 16.40934 4.010013 3.2760127 -3.2770946 13.538942 10.885898 -5.076356 -1.0118833 1.6480292 4.1307826 16.794706 -7.509947 -4.529579 10.907838 -8.368248 0.88689864 5.945923 1.7648258 -8.886768 2.9217918 1.5748329 2.291918 14.8150835 5.9584146 13.318154 -3.2459383 -14.601931 1.0337785 -6.3012843 -0.64127874 4.8761272 -3.8673015 19.95107 5.7469683 -11.017319 -0.44637558 5.8053427 7.8627615 7.642575 0.014100984 -1.7244506 -0.14896896 9.983642 11.26814 -1.2813692 -1.5697058 -4.978295 1.6961849 -8.592678 -0.19917049 0.49586526 -3.902697 -0.96965176 -3.8308582 3.3434596 0.7261576 6.0551925 4.014893 2.0071757 5.5429516 -0.8803176 4.49731 2.97142 0.90724695 1.7725596 1.6236311 -1.2951655 -3.5465527 3.5725653 11.083901 2.66704 -0.6610154 1.0775266 -0.27558863 1.8104596 6.5719686 1.1966863 -1.2721618 -4.352222 -2.5360336 -2.6396177 5.8300614 -3.8003788 -1.2699012 3.8210132 -5.1404824 -1.1749948 -0.78758234 -3.2506015 8.0994215 -4.5595064 -7.521574 -5.915353 3.2500627 1.6440737 3.20336 0.9925543 3.422565 1.8547862 0.2297206 -0.90412915 0.5316917 7.063634 -1.4499252 -9.258344 -4.727725 -2.4420722 -1.8398495 -2.1023016 -1.6219736 6.3768554 0.015793249 1.9440628 -3.093723 -3.4161355 -3.1284258 4.021363 3.8944452 -5.0264907 5.057718 3.4941583 5.3363485 1.9502424 -10.979695 -2.7454233 2.7360706 -4.571235 -4.770296 0.9937987 -2.0400438 -1.1192989 -2.724649 4.141813 4.461194 7.730339 -1.1962454 1.776761 0.5765489 1.7747746 3.941205 10.237091 8.0466175 0.3527133 -3.4776235 4.8973026 4.9501033 -2.5467186 -1.0132054 2.4980245 1.3792031 8.46391 -7.7787633 -3.98656 -2.1292117 8.137462 2.9453168 5.518254 -5.0126233 13.580789 -1.5720793 2.002819 -13.257395 -0.49495476 -3.8664393 6.4457026 4.582532	3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactosamine(1-) is a monocarboxylic acid anion that is the conjugate base of 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine.
70678782	1.7410591 4.717727 -1.8526278 -0.78520167 -5.1133685 -4.314843 -5.8164787 0.59843874 0.42857876 5.345892 4.1670575 -0.817678 1.4634331 12.488339 4.104036 0.6519674 11.918639 -0.36055335 -10.142757 5.0392184 -3.8671594 -4.095586 -3.293567 -6.4294186 -4.741492 -3.7690897 1.0224514 11.983174 -2.8922896 -1.9690583 0.21484962 -1.1045341 2.4864464 6.2144923 7.9107146 0.4274909 2.6495962 5.4611835 -2.3881054 -2.1441233 -0.7465185 2.4353366 2.8963242 -5.2672067 1.4247669 -6.106672 5.245844 -2.3471107 1.6572355 6.397022 6.9681773 -4.8147492 6.616139 2.090066 2.9865317 3.3329923 -4.6095204 -0.6533607 -4.0039454 0.23969002 0.5739209 -0.85877544 -2.9588716 10.1514015 -1.6769712 0.23844492 0.052715167 1.4818214 2.7833073 -0.37564874 -0.9303637 5.203092 -6.6840453 0.7483571 1.2514356 -2.0743392 -10.706703 8.994267 8.046925 6.9839897 -2.3598413 0.25112686 1.9434489 5.669425 -0.45393717 -5.0455117 2.6328557 -4.806816 9.609826 -3.7094 -1.5595797 -1.4257765 0.0020924583 3.4212463 -2.3202374 2.4297602 0.93464416 2.3992057 -1.2717526 -1.7182469 3.0650837 -6.8708887 -7.5320745 -1.2106742 4.579051 3.463401 -2.2173555 -5.182571 0.32639748 4.850182 -3.460589 -3.4071496 -3.678757 -3.2505522 6.3670115 -6.5682855 0.7602229 1.9190493 5.880677 6.765479 1.3736796 1.3811567 -2.2168918 -2.351307 7.882416 -11.60399 9.704399 2.9311001 -2.3349729 7.4230747 4.412037 -1.9501442 -12.059515 4.790644 10.449083 3.5298252 -0.160821 -0.5282149 5.4203744 9.681865 -6.8065286 -2.636781 -0.14975089 5.144677 8.166759 -6.938447 -2.1977682 4.1312866 -9.622965 3.5678194 0.9444698 -1.9298712 -15.905842 4.6119576 1.184472 -2.1611292 4.0032883 3.589589 5.9117866 -6.9542227 -5.744584 4.251725 -4.124394 -4.843578 -1.2544688 -0.99558157 9.417024 8.3333 -5.3783975 -2.348697 -0.45221448 6.3847437 2.3346717 -0.22265056 -0.09780512 -3.6182199 3.8682487 6.862846 -2.3633387 2.4982698 4.12065 -0.42175287 -5.418015 -2.1201003 4.4291763 -6.7450695 -8.97799 2.0798028 1.2446809 1.0953143 7.5441375 3.4908552 0.8664909 -1.3957928 -0.14675695 2.0238094 5.4850492 -3.9118648 1.5726824 4.141913 3.6571898 -6.6711965 5.132714 4.263835 0.31250417 1.9253201 -0.31785566 -2.0662773 4.126669 3.7381248 0.26678747 4.6157093 0.002470307 -2.9888992 4.2315493 4.4996696 1.02813 -0.03713566 0.13213006 -0.35635754 3.139367 -5.441275 -2.7248998 -0.9410533 -8.316076 -3.773069 0.108152494 -2.3927834 3.656622 0.1402039 4.200702 4.766904 5.791333 -1.9414103 0.33004478 1.757309 1.416652 0.57200855 -2.768434 -3.760877 1.5210196 -3.8665564 -0.756099 -2.626747 -1.8713403 -0.7653967 2.4353025 1.4117996 -2.8375099 -0.71023893 2.390444 7.111358 2.5169442 1.9895036 -1.2568016 0.933074 4.1920404 -8.763743 1.2916799 -0.8139452 -3.1383731 0.67640555 -7.8346343 -5.0204687 -10.800335 0.071848296 0.34119856 0.076759756 5.672292 3.253482 1.3377537 -6.1367006 -0.16351938 10.6419735 7.0965867 -6.996849 0.59204996 5.1557283 -0.92786634 -4.7881103 -15.186439 -5.4336653 -9.409079 5.2445073 2.3487904 -7.206764 -1.9567263 -3.019693 9.325993 3.0993097 2.904201 0.6750903 13.185377 -2.3187807 -0.40856236 -7.513073 1.0054995 -0.010824144 1.7104665 3.7143166	Fumigaclavine C(1+) is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine C; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine C.
5478	4.6864905 6.191474 -1.510048 -4.73612 -0.07468493 0.13747522 -8.246143 2.8477376 -3.57859 2.7835066 8.046763 -3.1141615 -3.0062327 6.588621 0.5944584 -1.6074067 6.409496 1.585934 -7.608304 4.1930513 -6.1079216 -0.67038006 -4.5571876 -6.4011617 -6.1710415 -1.3123746 1.3361682 8.281568 -3.7427318 -1.671998 4.3184576 1.5041223 0.64332587 9.466098 5.5632033 3.9100664 3.5499625 3.965388 -3.4554343 -3.6143494 -4.292592 -0.9040817 -0.074734 -1.810231 -1.4857688 -0.96399456 6.3726196 -5.569392 0.083462544 3.3691566 4.462614 0.7485105 5.01453 -0.62740993 0.23920158 4.336658 2.060208 1.9892408 -4.208011 -4.1354213 5.522076 -4.909105 2.444766 8.547688 0.59987307 -2.3536096 2.3772237 -1.0441848 1.6556077 1.9316571 -1.2569945 2.3598752 -4.96383 1.3338511 -0.9279647 1.7549548 -2.733825 7.5165734 7.282684 5.086379 -4.226857 -1.8814993 1.824354 5.5249667 2.2931085 -4.379114 2.5153036 1.7044301 12.181902 -4.504887 -5.0982122 -4.600048 -0.43816063 0.5898704 -2.7850397 5.7562003 -0.9547987 0.29625922 1.4974945 5.071567 3.7388074 -4.47218 -2.6613278 -3.1547935 1.5224152 1.4632691 -3.3168366 0.9702881 0.20774382 7.4367967 -4.8094144 -3.2263432 -5.8507824 -2.8862326 5.0864873 -3.5600264 -3.3011358 2.8540614 1.4920843 5.177778 2.362424 -1.6538241 -3.6372647 1.2608435 3.7134516 -8.070749 10.444179 5.306013 -1.6683576 6.434112 2.3292706 -2.7279398 -8.554753 6.7818584 6.458401 -1.3842697 0.8904496 1.5341053 4.806614 2.661875 -4.5790234 -3.9281328 1.8891639 4.415621 5.3476796 -6.992091 -4.8702116 9.195731 -7.525687 1.2563596 2.2712226 -1.027929 -2.7536538 2.8924103 -2.8355813 -1.2501128 1.1207048 4.084578 6.4297657 -4.659835 -2.1768389 -1.6913116 -9.730904 -3.1263928 1.3976791 -2.851795 8.443272 5.7551007 -0.7179363 -0.841548 0.8614829 1.003729 3.9716945 -4.3635306 1.2923015 -1.4208786 3.6640007 4.1424694 -4.9573364 -0.2613041 3.161592 -0.12329123 -1.5380411 1.692675 4.0547338 0.8061041 1.2502465 2.3452466 0.10648911 1.8994324 6.023834 -0.18786298 1.0719655 -1.4212941 1.5115787 0.6223671 -2.1399858 -2.932647 1.7256353 1.3388245 3.4743123 -0.4642728 1.3891964 2.4050207 -0.65680486 3.069834 -1.6156596 -1.7318833 0.7330572 3.0411327 2.173441 1.8145565 1.8568332 3.5106297 3.5113747 3.6094668 1.2329379 -0.6418686 -3.1344044 2.506583 5.7661114 -6.283071 -3.2937918 -3.5604672 -7.5304427 -3.2095623 2.3783388 -2.8211923 0.29849893 0.32443127 -3.1906476 3.0254836 1.1958239 -2.295628 3.2408867 2.389684 1.1720957 2.5886364 0.050102722 -1.7319679 3.6699042 -3.024208 -1.1939683 -3.147318 1.0077981 2.313303 2.24379 1.0228982 -3.890003 2.6728618 4.6553817 5.5261774 9.083267 0.5972115 -5.8217587 -0.25614095 3.4693916 -5.2234435 0.23337731 -3.909065 -1.2360878 0.17877716 -3.1488392 1.643805 -1.5775453 -1.4006304 -2.1503093 0.5406988 4.6253853 3.2752292 -0.13572985 -1.2238973 0.29952222 -0.1100005 10.845201 -4.0381856 -3.1769004 -1.0699828 -3.2717214 -0.09411913 -6.3570495 -2.0541866 -5.247291 3.3999996 5.464387 -2.1395974 -1.0663474 -1.3799706 3.5650306 -1.2956927 4.3629813 -1.8393232 9.636659 -5.3338475 0.9191784 -10.209536 -2.0915813 5.5555973 -1.7048383 1.4505023	Timolol is 1,2,5-Thiadiazole substituted at the 3 position by a 3-(tert-butylamino)-2-hydroxypropoxy group and at the 4 position by a morpholin-4-yl group. The (S)-(-) enantiomer, also known as timolol, is a beta-adrenergic antagonist and is used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It is a member of thiadiazoles and a member of morpholines. It derives from a hydride of a 1,2,5-thiadiazole.
7322	-2.583473 2.089139 -2.351761 -1.370158 0.6942632 -7.1445513 -2.5627155 2.4232373 -0.051098466 1.2030048 3.7514725 -4.9742546 -0.8457162 3.9024472 4.2754426 -1.2872696 1.132792 -0.05619809 -7.069843 3.7274969 -4.297 -3.4656036 0.7539864 -4.521995 1.4030172 -1.4846221 -0.030591533 3.2344427 -3.792543 -2.354118 -1.8633876 -0.74678457 1.5565559 4.853059 -0.18282357 4.522934 0.3602215 2.82485 0.13274604 0.0026041884 -1.9997534 1.4618983 1.7190332 -1.2416332 -2.4360788 -0.1667604 4.9439626 -1.8413006 -1.6996465 5.431378 3.4490802 1.797096 2.5981033 3.2254307 -0.99500364 2.003028 -4.7370386 -0.79687583 -1.9252332 -1.5750782 0.69635296 -1.2440188 -0.31734198 0.38776264 -3.9056475 1.093254 1.3009013 1.7117527 -0.38961595 2.646998 3.2527413 -0.24541324 -0.5911375 0.035644084 -2.2017906 -3.0269165 -4.8334794 4.865144 5.9969277 5.535575 1.9348133 -3.5610876 -0.14918397 1.356174 -0.013352569 -1.4904757 -2.760167 0.83423126 4.3800564 -0.95659566 -0.29745984 -3.5162997 -1.7286745 1.9455385 0.87107974 1.0376233 3.98239 -2.1947668 -4.4387574 1.0939549 -2.6953514 -1.902739 -5.5881567 -0.22064048 2.924209 -0.14397165 -2.447501 -2.2973104 1.3939646 0.32251418 -5.2386007 -0.9855542 -0.53068936 -2.2598388 3.110987 -1.1751854 2.367167 1.5996753 -0.21371861 6.402536 2.542499 -0.4141882 -4.1910567 -4.068941 4.3936462 -1.5577012 4.5025406 1.8403324 -1.3160281 1.365865 2.4640574 0.3253066 -4.085388 1.7322403 4.134668 2.0357418 0.90500563 -3.6868231 3.3610106 3.8607507 -2.6989834 -1.2432151 -0.82611704 0.8649853 7.531474 -3.6582496 -3.3277085 2.2185397 -2.6673243 0.56395334 5.4831786 -4.2781925 -4.124072 -0.13169472 -0.8971148 1.0756774 4.215208 -0.42795253 0.6948365 -2.6367178 -1.077693 -0.6607917 -3.075506 0.8742669 3.30831 -3.0215337 6.7695975 1.4958637 -3.6700556 -2.8126373 2.0469916 0.51470363 4.796771 -1.0487555 1.0044937 0.62800145 5.0535154 3.098878 -2.3372986 0.71465164 2.851133 0.7002846 -4.8887744 -0.33630502 2.2212443 0.94599533 -3.0206194 1.5340956 0.23965475 0.6038801 4.6111155 1.1857723 2.2419298 0.90219307 -3.6395075 -1.7968953 3.7008443 -0.25390333 -1.225585 -1.9587809 -1.7764273 -6.6790953 2.4239497 3.8429768 -0.18658628 1.3539172 0.86520433 -1.0901954 4.1922755 4.1455646 -2.1335924 4.0336823 -0.21884528 0.8921314 4.2180104 0.25694168 -1.6133188 0.03560034 -0.4483409 -2.8576367 -0.9303038 -2.7693 -5.4336014 0.6501884 -3.3992162 -1.9711899 2.4798849 1.4406116 1.7889287 -1.4220028 1.6134044 7.1022277 -0.10042249 -0.5985954 -1.602534 0.50123423 0.16125324 0.6124979 -1.9030776 -1.31354 0.13124563 -2.5980363 -2.4519463 1.2458962 -1.0515031 -2.2818487 3.8822038 -1.2208347 -2.6820345 0.39108464 1.6774219 4.158133 1.8173034 0.36184692 -3.817157 -0.64952093 2.0556576 -3.1844068 1.0374217 -3.011424 0.24797049 -3.2439778 -1.3623116 2.1766722 -3.838366 -2.081398 0.9053001 1.619393 0.24627417 2.887586 1.8899978 -1.017424 0.56237197 7.5657015 6.206015 -1.9300919 1.4510162 1.3615409 1.6019058 -1.4550693 -5.282438 -3.10839 -1.1947832 4.177571 5.218424 -4.3777895 3.608727 -0.8124391 4.755541 0.6561832 4.0394716 -2.257297 4.6808944 -1.7989572 -0.047419295 -2.9680417 1.325687 -0.5739505 3.7433348 2.9359176	5-sulfosalicylic acid is an arenesulfonic acid that is benzoic acid substituted by a hydroxy at position C-2 and a sulfo group at C-5. It has a role as a metabolite. It is an arenesulfonic acid, a member of benzoic acids and a member of phenols. It derives from a benzoic acid and a phenol.
71581015	-0.6239089 13.260625 -0.5557387 -5.8866763 -1.1596729 -17.381271 -5.4682474 6.0532813 6.3169847 3.1760995 10.346633 -15.738553 -2.4772863 17.650364 1.8387029 -5.9272575 6.579531 -1.9230007 -24.579317 13.263192 -9.71641 -8.365106 -11.766041 -6.078899 -11.161883 -1.2482688 0.86482286 9.619545 -2.7172484 -10.311993 3.167351 -0.61627716 3.0959187 10.154351 12.319575 4.461924 1.2723086 7.612104 2.440367 -0.3414137 -5.075782 4.4411864 -4.3495483 -4.599847 -9.383794 -0.9764601 5.687932 -0.52560353 1.6516836 8.175169 12.493217 -2.6418571 5.001249 8.545918 9.479851 -2.2263865 0.48830137 -3.0557284 -9.211725 -6.695082 0.97886735 -7.312722 5.1018195 9.384098 -7.5333037 1.2481631 2.9530203 5.4413104 1.8085668 2.2943416 0.25441185 3.764803 -11.714132 2.1324582 -3.2104466 -0.18703754 -12.797504 10.598201 4.948142 10.369223 -6.763263 -8.772103 -0.9344692 7.9866767 1.4239053 -2.2934835 8.013092 4.179659 11.950393 -7.698354 -6.0123663 -2.6158557 3.8639226 1.7460442 -2.346633 4.8318653 7.058279 1.4566388 -0.48266464 -0.19951044 4.2098746 -1.8983667 -13.450393 -2.5662055 3.9054346 -2.5058908 3.922819 -2.7123516 -0.4490772 11.687125 -6.6007333 -3.6666842 -6.592804 -3.2411788 12.464932 -5.3647165 0.12225997 3.3964727 10.548827 7.4626284 10.368097 -0.9423634 -15.753598 -0.04046604 9.087744 -13.938103 21.263605 10.060102 -2.8195002 10.397402 8.449264 4.137123 -16.201628 13.965406 21.894012 1.552797 5.900133 0.28991225 17.495869 12.983621 -2.7506335 -3.5155263 0.469084 7.0660954 19.656635 -11.188138 -6.7340293 15.839354 -12.941713 1.8069284 11.08572 0.31663978 -21.737206 3.4977355 -3.479366 2.4420984 13.547525 11.3832445 14.3538265 -8.761545 -12.602453 -0.42753863 -16.29776 -6.339814 4.781657 -12.365631 27.523409 8.663562 -9.424682 -0.79155016 4.2287436 6.1995068 12.153816 -2.7611434 0.31561068 -3.3881588 13.85104 9.997373 -1.3412349 -2.0498898 2.068587 -0.77596855 -4.200264 -0.42174345 9.527264 -4.929581 -3.7202928 1.7521154 2.0358257 -0.25073314 12.727111 3.9952276 2.357851 -5.3800373 -1.4530159 3.8064036 0.2650106 -4.443099 -1.0105581 -0.23632872 0.6163841 -4.706972 5.293074 8.882204 2.851655 4.746524 3.7850776 -2.487322 9.516772 9.314458 4.995201 2.6584988 -0.89646375 7.081623 -0.38781002 10.154895 -2.5028205 7.068386 3.436329 -2.3390028 -0.9571388 -13.1524515 -5.3226633 3.144445 -11.307606 -6.0603614 -0.56636286 -3.3482227 -0.40576547 -2.981603 1.9186096 8.20873 -3.4325323 -2.5295193 -0.0005466044 0.8629637 7.4729285 -0.15636164 -3.540544 -1.3704528 1.6183087 -6.862545 -5.7986493 -3.1934662 6.732405 -2.149354 1.2205877 -3.616232 -5.4243274 -1.4058658 7.397071 7.032777 4.840504 1.2511218 -1.5520736 5.7659483 0.8497685 -11.799959 -2.4632406 -2.7177386 -2.2045128 -6.779349 -4.95879 4.493988 -0.783376 -0.007144332 1.7694135 3.6685684 3.7741988 -0.018967345 2.9347825 0.43128592 5.266714 1.8374584 17.258926 1.4546361 3.2655923 -5.3094225 -1.0164461 0.26887062 -4.6264443 -3.99586 -7.291059 5.3355837 9.738988 -6.6495557 0.8153815 -3.7781005 6.5269146 -3.5624113 7.4710097 -3.643452 15.641734 -9.904215 0.21727824 -11.91206 -4.8942213 3.3159556 2.7395735 6.5117936	Beta-hydroxywybutosine 5'-monophosphate is a ribonucleotide that is the 5'-monophosphate derivative of beta-hydroxywybutosine. It is a ribonucleotide, a methyl ester and a carbamate ester. It derives from a guanosine 5'-monophosphate and a wybutosine 5'-monophosphate.
11361458	-1.133407 1.1018012 -2.041521 -5.4027553 -3.5740197 -6.4089055 -4.2918105 4.476365 -0.69658726 5.073646 8.622662 -8.319658 1.6618869 9.040595 6.49856 -5.2033467 7.9075413 -0.32944816 -14.392381 -0.7243636 -1.6440756 -10.577671 -2.2885125 -7.399123 -1.2989306 -0.22039397 0.9976139 14.420184 -3.1334581 -6.400672 -0.61409634 -2.816253 3.5280547 3.9837599 6.6566415 4.7331667 0.28226677 5.4214396 1.471978 -1.6337699 1.5240324 0.7272834 0.9709578 -10.05987 -1.6653707 -0.72407097 4.1294236 -2.136511 2.0843062 7.3113136 7.648985 -2.661708 6.3874135 7.1365867 1.2369549 2.8854601 -6.07129 -3.518333 -2.0626237 -3.5437117 1.8846788 -4.3042865 -1.4254451 7.085762 -3.8294785 1.0761119 4.1629977 2.8295553 3.021318 1.2821863 3.0285015 -0.31777698 -7.868007 1.2020816 -2.019115 -3.754286 -8.157016 10.283605 7.5013437 4.5720215 -3.1131454 -3.0923634 -1.2078335 4.2211137 2.9882705 -2.4216669 -0.7496755 -4.2118864 9.267887 -3.506583 -0.91652405 -2.8002067 2.9365313 0.37708893 -0.285864 1.0908171 3.421675 1.426976 -2.2905385 -2.0338316 1.7748005 -8.366517 -8.174905 -2.746392 1.6331719 4.707391 -0.5770542 -5.155268 3.8921094 2.5380373 -5.9395113 1.1321015 -7.2894363 -2.797149 5.305324 -5.1908684 -0.30507553 0.8669199 4.8890452 12.477355 6.356796 1.141792 1.3510017 -1.3225801 6.971336 -13.826785 9.992459 7.3095465 -4.482175 7.2548532 4.580125 -0.011061996 -10.782551 5.628847 12.76147 3.5885844 -1.6226146 0.20523024 11.72826 11.413854 -4.751224 -2.2079012 -3.02818 7.8058276 9.599277 -14.642578 -3.2928274 3.2213955 -10.448614 -1.6039187 1.1383872 -2.2940826 -15.728577 5.184989 -0.025778756 -1.2884456 5.913139 5.2935357 7.973364 -9.918953 -8.107722 3.2545512 -0.34123248 -8.5991745 5.6547737 -1.0693395 9.894603 9.983733 -8.013814 -2.703423 1.9226887 10.069367 3.7693655 1.2772715 -3.0076416 -3.3831723 7.311569 5.2721357 -5.227343 -0.87849665 2.9362767 -1.3859352 -11.80719 -2.7782438 4.8871827 0.83292764 -10.141908 3.9588695 0.7777942 1.6196505 6.3196974 5.3505173 2.0449836 -0.94535184 -0.82696193 -1.6818454 8.382134 -1.2362831 0.27047926 1.5094802 -0.4328859 -4.5321355 2.1471806 7.041788 -2.6618316 -1.8894627 2.7661288 -3.9545636 4.8504105 1.6439497 -4.279356 5.138258 1.4505647 -6.906034 5.3379264 0.8734731 0.69697607 0.8155181 0.7544571 -1.2662438 2.0208874 -1.2032233 -8.281098 -0.18780029 -8.322155 2.1345754 2.7064729 0.20324492 1.440507 -0.8041947 4.620144 8.079548 0.59979814 -5.007987 -1.1126999 -0.616349 0.740084 -1.8189425 -5.356421 -8.069256 0.7635824 -1.0238357 -6.0030107 -0.68136036 -0.34841102 -0.46352127 2.7191293 0.6331945 -6.3138933 1.1138984 4.106907 4.314492 1.4843161 1.6721351 -1.8828273 -0.97786283 6.1169443 -4.8381405 -0.48345342 -7.6220794 -1.9651548 -8.437074 -5.399408 3.8954244 -5.601906 3.4580448 0.765831 2.1874382 3.5851805 1.504188 1.0544248 -5.2007885 2.1040094 11.061365 6.8639984 0.8826375 1.1524919 6.8337626 1.6422142 -1.276828 -14.166906 0.939735 -5.0042214 4.979376 4.6281433 -3.3870187 -0.40848386 -0.19665977 10.82127 4.8077884 6.416806 1.227458 8.741484 -0.43334913 -0.112113684 -8.803699 4.042961 -0.9235982 3.0571 4.7532945	(2R*,3R*)-2,3-dihydro-7-hydroxy-2,3-dimethyl-2-[4,8-dimethyl-3(E)-7-nonadien-6-onyl]furo[3,2-c]coumarin is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4,8-dimethyl-3(E)-7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it exhibits inhibitory effect on the production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a ketone, a member of phenols and a sesquiterpenoid.
24798719	5.6495237 20.980091 3.8405545 -5.645418 5.906879 -25.898846 -3.0530343 14.112977 5.9854593 12.464582 14.604779 -14.26631 -0.90335107 9.282971 5.5385714 -7.242305 7.6621633 -2.070471 -33.625187 15.607554 -20.105822 -18.280783 -18.588194 -15.341188 -16.767292 5.781463 4.670013 17.031841 -6.8233585 -13.905325 0.3213287 -0.21165961 2.7408903 15.842385 19.251127 7.5118604 3.9477303 17.133028 0.487263 3.1071818 -12.399086 1.873425 -5.360873 -7.657543 -18.209564 0.01784657 7.1733484 0.63883704 -2.0842857 10.7451 19.738676 -0.4246302 11.050406 11.030681 17.732578 -3.8396432 3.1163952 -0.012658775 -8.603085 -13.013038 3.9894748 -11.9650955 12.542348 16.609352 -5.883829 -0.874447 6.7572274 2.2205367 4.2774453 4.6192594 0.14242715 8.295464 -21.034277 8.45572 -0.5331114 2.686601 -18.114992 8.745601 5.6859274 6.6824393 -8.121179 -8.863658 -1.056269 9.050136 2.1939986 -3.7905364 12.508405 6.408179 16.370031 -9.659668 -4.0825377 -3.0536609 5.8307943 4.206504 -5.7066765 1.0873947 14.135761 -2.0327659 4.5554466 2.1910794 9.880667 8.385725 -11.923796 -2.7196832 0.7105327 -3.7497492 0.065545335 1.20147 5.9044724 21.049685 -17.75797 -6.209847 -11.419098 -2.3876743 13.962143 -3.25582 -3.0840676 2.865776 13.144445 12.979362 16.043568 -0.7334134 -25.762348 -0.55769044 11.323285 -19.922108 28.390478 15.05766 -4.024769 19.497427 12.924911 2.4994748 -18.682383 19.846256 27.118784 0.44011724 7.0256977 -0.13910045 27.039066 16.29613 -1.7219732 -5.794192 3.6625454 16.49409 27.288965 -22.427357 -6.426332 24.798258 -22.566612 4.4632382 15.438674 0.3256585 -24.358133 4.196336 -6.49768 5.2809453 20.41153 20.272009 22.944386 -12.31189 -13.762135 0.82373714 -22.282589 -9.562363 7.568089 -11.01356 31.634243 10.766679 -15.815548 -2.9977262 5.810771 12.520756 12.634333 -6.3977127 0.68306565 -6.3688655 24.763424 11.035863 -2.0825748 -4.788562 1.3045523 -2.9833927 -7.658689 -0.94718874 15.645563 1.3184395 -1.9939374 -4.3352995 3.1494937 -1.8035808 15.632563 11.300247 4.0333776 -5.5200515 -3.9068887 7.6672187 3.465548 -3.9596314 -3.5057225 -2.6811848 -6.7455606 -9.997878 12.662568 15.846235 2.536611 4.009562 2.4135451 -2.974127 12.459879 13.931891 6.192203 4.004237 -0.10811362 5.150332 1.333525 13.328764 -6.2978487 8.042184 11.851343 -1.4800054 -3.9075086 -9.409023 -7.339495 8.979662 -16.347801 -10.576412 -6.134248 2.9918041 1.6252152 -1.6658473 0.094805524 12.767606 -6.6070766 -4.754256 0.27638882 1.8911905 16.655466 -3.822682 -3.8946705 -5.8698554 5.6993675 1.2043103 -0.6338231 -4.922562 12.611342 -2.5823586 0.6097645 -9.282074 -4.193247 -1.6844051 13.995813 8.384938 4.7576017 1.11349 -3.1434984 7.881748 3.690399 -19.99983 -4.378153 -1.1488858 -3.0585253 -8.70798 -4.772116 -2.442359 6.178012 -3.6296017 9.305886 3.4790783 9.487573 -6.7293887 1.6263095 5.5744543 11.422825 -3.2468452 23.108707 5.0337586 -3.3097625 -13.133818 -0.073545665 2.4147527 2.1558547 -6.237617 -7.3423033 2.4106574 13.045973 -10.579848 -0.32911974 -6.0936947 9.22384 -5.699179 14.474022 -4.8967104 15.696216 -7.5178657 1.2118924 -17.939714 -3.5059493 8.001172 6.792272 6.7338285	2-hydroxybutanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybutanoic acid. It is a hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a 2-hydroxybutyric acid. It is a conjugate acid of a 2-hydroxybutanoyl-CoA(4-).
5459802	-1.2036191 5.4907594 -4.65813 0.27007884 -3.0870872 -5.0536647 -3.8671403 0.6367309 0.4012717 2.7509298 -0.09711693 -3.4048219 0.17499441 5.5218434 1.2275467 -0.77858627 2.490694 1.6298649 -5.3869944 3.1401584 -3.2934084 -4.2705173 -3.1252801 -2.0560515 -1.9436052 0.4988655 -1.1374984 4.3773193 -2.1286762 -2.5528216 -2.0091038 -1.0809329 2.2576687 4.2385335 2.047966 3.641353 -0.9676846 -0.06682754 -0.06594318 1.8923149 0.3129166 1.3274243 2.2004478 -1.5017855 -1.323405 -2.1132162 1.2988362 -0.9583527 -1.48031 1.6533186 3.338348 -1.0342532 1.5854635 2.9118905 -0.26041505 1.2349654 -0.03778194 -2.1505957 -1.4155097 -0.91483253 0.40371215 -0.71575105 -2.0992203 0.7383201 -2.1666691 0.7879802 1.6256337 5.186663 -0.89765054 0.7155783 1.8709924 3.366632 -2.4173846 -1.553113 0.7663833 -3.6433835 -3.236998 4.917302 3.7158804 4.49059 -0.3634448 -3.2062702 1.4984807 3.599072 1.0439124 -1.7259513 0.94070125 -0.69906044 5.545855 -3.1448348 -1.0566201 -1.3732107 -0.31420046 1.3479757 -3.1617703 3.1577106 0.416956 -0.48933032 -2.7137666 -1.8305563 -1.7545409 -4.5100408 -5.987066 -2.0614033 5.137614 -0.48657072 -0.52768874 -2.7589152 -1.7692972 2.622166 -3.0391335 -2.3623486 -1.9663178 -1.401617 2.990239 -1.1480868 0.2918879 -0.9077277 2.616186 2.6761942 1.4715092 -1.133244 -3.985902 -2.6290166 4.0131164 -3.6305451 6.5057983 2.6914833 -1.3406804 2.8287518 4.000054 0.9199422 -2.654334 -0.10386566 7.418656 1.8348947 2.0243948 1.3999099 3.306303 5.227609 -0.93126684 -0.96108186 -1.023872 3.6438172 3.008397 -1.610425 -2.6026902 1.139242 -1.5622623 -0.077486 2.1599922 -2.1821823 -6.9316998 0.083721936 -0.20159233 -1.3172512 5.7138867 0.62901264 0.34973764 -3.1130278 -1.8170868 3.0232077 -3.5350034 -1.2928643 0.5239399 -3.6457925 5.8616858 1.5345649 -3.594689 -3.1506119 -1.3499647 0.318882 2.933239 -0.9892605 0.70777833 -2.1915123 1.5206913 3.143962 -1.0965022 2.6592085 1.3807356 -0.0038216338 -6.1564293 -2.6072352 1.4773304 -2.0446866 -4.05982 3.6047337 1.3197892 0.42665124 4.5855174 2.639905 2.7827203 -0.97050387 -2.7574544 0.56499493 4.282716 -0.19706336 -0.56272686 -1.24465 -1.1501012 -5.1125236 1.2416227 3.7197165 -0.14548898 3.3366117 2.013697 -2.611913 2.6217532 1.9724635 1.552477 4.485773 2.4274683 -0.061236862 4.0131145 0.2998271 -2.282686 -1.561399 -1.3138055 -0.75865483 2.0631292 -4.4782004 -1.0883725 0.26277912 -3.653278 -3.3424003 2.8951356 -0.53103834 -0.8110927 -3.3071985 0.1899974 2.865467 2.497992 -3.0125606 1.6635647 1.4723713 1.0819665 -0.8009994 0.86151874 -2.4458919 -2.164102 -3.1102493 -4.183415 1.0000191 -1.5456432 -4.1654625 2.938142 0.44146618 -1.5446018 -1.7423706 4.6601486 1.6237346 -2.2187905 0.90374255 -1.0616825 -0.11426073 4.112345 -1.4131501 1.2807112 -1.5196679 -1.7823524 -2.7886727 -3.6979206 2.957858 -3.879625 -1.0377626 2.1791828 0.2663922 1.0400908 1.434432 0.6339523 1.4199504 -0.70370936 5.219794 2.8596601 -1.1883107 1.3775854 1.4832748 -0.18638588 -3.0817492 -5.9466176 -2.136505 -0.1827249 2.0948684 3.0125878 -3.3297527 -2.1550007 2.2101438 3.4030008 0.37593007 0.8005878 -0.3390242 4.5311494 -0.14899799 -0.7284968 -2.7796354 3.90425 -2.4395056 0.34891453 2.7668302	L-dopachrome is the L-enantiomer of dopachrome. It has a role as a mouse metabolite. It is a conjugate acid of a L-dopachromate. It is an enantiomer of a D-dopachrome.
6178111	-1.6843541 3.6843002 -5.3102818 -3.2377305 0.6260992 -4.6339445 -6.2739844 0.8057228 -5.7766314 2.7648506 4.3305664 -7.3182764 2.1282005 -0.5821639 0.742823 -2.0986168 0.41587928 -2.0740497 -9.682354 3.318534 -4.0865946 -0.8319037 -0.22619562 -4.5477395 -0.31604382 -0.39775547 -1.5237297 5.485493 -2.719458 -6.6450787 -1.4089239 -0.8587221 1.4377892 4.8763323 1.64116 2.7142317 -1.7388891 1.3314497 1.7911289 1.6091211 -3.8565843 1.5271723 -1.3154279 -2.7519429 -4.524551 -2.9524884 3.8115792 -3.9313135 -2.783666 3.1788456 4.2897496 0.69536597 2.5292404 1.9101031 1.1974403 0.39610398 -1.7672248 -2.5071845 -4.4558773 -1.9691987 2.0182545 -1.3075418 2.228991 2.7806208 -2.7392082 3.8929296 2.664954 2.9377909 -3.3273582 2.0242896 2.2411811 4.8080497 -5.8492317 -0.6903877 -3.256761 -0.90523046 -2.503783 1.3655931 4.339642 8.327011 -0.9377763 -3.0258038 -4.1593533 4.0513463 -0.076050445 -2.6099458 0.45295864 0.31985903 6.282064 -0.85176915 -2.5892935 -3.0587833 -2.464437 3.1773856 0.40066049 2.131902 -0.76350266 -1.8449483 -4.3213243 1.6397551 1.2954661 -1.0997142 -4.0155506 -1.4103239 2.725848 -1.4157014 1.1465969 -2.2213154 -1.2083423 3.7906806 -4.0790577 -2.590828 -4.720584 -1.296751 3.6031373 -2.585629 4.6747823 2.247347 -1.3358476 4.5025725 0.50490206 -4.073837 -1.8734543 0.09500761 3.2519538 -3.2113926 5.2809944 6.2810874 1.2051879 1.2332139 6.441452 -1.9980695 -4.7926283 4.204845 1.1084238 -1.0590044 -3.4966922 -1.7994524 3.9085865 1.0643841 -0.37278655 -2.031042 0.2330294 0.30803248 6.5021315 -6.0799065 -3.7866406 4.4034038 -6.2700644 0.06524031 4.4804907 -3.376455 -4.035642 1.1890032 0.7426902 -1.4268312 2.9928827 1.1805152 0.4133256 -4.0054727 -1.7302446 -2.1770272 -3.1888652 -2.284028 3.3224835 -3.6186323 9.55946 3.846231 -2.3604116 -2.8229086 -3.2174497 0.8203811 3.5167665 -0.13480894 3.0012336 -4.1819983 4.066259 0.8706932 -6.0168834 -4.4429426 5.3620152 -0.4075876 -2.6271796 -1.2868838 3.7529683 2.486206 -5.702193 1.4160825 0.18650854 2.0171378 8.800679 1.4377961 -0.1493261 -2.3512173 -4.626592 -0.80677515 3.018189 0.01349768 1.5429858 -1.5490471 -0.38775203 -7.7020016 1.3266957 2.0940049 0.646269 0.09795 1.3014984 -0.4399516 4.4689727 1.6468207 -2.4511957 5.563176 1.9964936 0.64130193 3.9370668 2.6554267 -2.4861138 2.3536506 0.08707671 0.33290517 2.626138 -6.705025 -4.2942543 -1.3570111 -6.2216024 3.680562 2.3870914 -6.0315166 -1.5385131 0.5231843 0.53682256 5.629276 -1.2012339 -2.150863 -0.6115043 2.812141 0.6602417 -0.41120112 0.6361888 -0.7781062 1.7895081 -1.6658504 -0.48661926 1.8929007 -2.7464957 -2.5425777 4.025502 -0.83107424 -2.032466 2.3000207 2.6908336 2.8100858 2.3429554 1.5170672 -2.7146552 2.7463639 3.065663 -2.0802646 1.1343495 -3.7762191 0.12779793 -1.6207792 -3.2983198 1.6417695 -2.545482 0.20943066 -0.53282726 4.475715 1.481419 1.7586877 -2.4235425 -1.8872887 1.8362582 4.777454 5.415807 -5.3988037 2.523685 5.0622783 0.580097 0.12094137 -5.812018 -5.684605 -2.0122542 3.087796 3.2082727 -1.0652608 2.40757 -0.9983057 1.0504935 -2.4242325 2.8150153 -0.27369106 2.8526103 -3.6770246 2.1805015 -3.3312073 1.4857712 3.5999017 0.9533767 2.7953796	Proguanil is a biguanide compound which has isopropyl and p-chlorophenyl substituents on the terminal N atoms. A prophylactic antimalarial drug, it works by inhibiting the enzyme dihydrofolate reductase, which is involved in the reproduction of the malaria parasites Plasmodium falciparum and P. vivax within the red blood cells. It has a role as an antimalarial, an antiprotozoal drug and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is a member of biguanides and a member of monochlorobenzenes.
118796930	5.472632 9.83666 4.0609384 0.17037067 2.230565 -13.915383 3.0166051 6.347863 8.179764 4.0049553 5.636612 -3.6096456 -4.886028 4.4128118 2.0160818 -4.8555775 1.0995975 -1.5004408 -13.313912 6.755047 -8.700504 -10.388648 -9.355389 -2.6981738 -9.208496 2.8500023 -0.47223628 5.269872 -2.695893 -4.7958775 -2.1656926 -1.0806099 1.2550136 5.271852 11.248024 1.6676078 0.70592564 7.0296564 -1.2165391 -0.2727812 -9.094339 2.8202236 -2.0273905 -3.9895875 -5.2665277 3.2337792 4.0082 -0.1044288 -2.4249768 2.255124 11.474408 -3.5064316 7.5994163 2.6501822 11.553444 -2.843887 -2.4036222 0.43167692 -7.6205854 -3.5172307 4.968101 -4.7656426 1.8361312 4.8195424 0.04269934 1.0010637 3.7728055 0.62866586 3.6971314 -4.500063 1.804478 4.474888 -9.35282 3.49249 0.85033286 -1.5198771 -11.8510475 4.679377 0.5236343 0.5130811 -2.6856089 -6.8094687 -3.5033226 -2.1154444 -0.8367801 -0.3773322 9.578774 4.5984635 5.8397036 -1.3932171 -1.4061755 0.08494702 1.60596 -0.70338804 -5.904699 0.39485928 11.208309 -0.7167626 5.080967 -0.8232001 8.246742 3.8467228 -7.9146867 -1.1649209 -0.79506433 -1.1634376 0.8257375 -1.9068253 5.1868596 6.812832 -8.361636 -0.46072757 0.16615316 0.30634642 11.40725 0.5246006 -2.8010798 -3.1593235 7.7315235 2.7282183 10.182371 -0.10878776 -14.412556 -0.011946884 3.8848104 -13.107196 11.529123 8.596005 -2.3078485 8.369198 2.202131 2.520029 -8.2956915 7.9228044 13.018028 2.176404 10.141534 -0.50161946 10.424427 6.824682 -0.5419751 -0.9538481 -0.7940164 4.5962725 13.584557 -6.7009053 -0.31511402 13.682101 -7.8302 1.4597639 7.3859224 4.1016235 -10.576799 -2.5824225 1.1376128 5.029916 9.948668 9.744671 9.761866 -2.1264572 -7.165744 3.6190774 -9.514455 -1.5375457 4.1085253 -5.5356355 13.747569 3.0084853 -10.543347 -0.56552744 7.2898273 9.8753605 5.160032 -3.6156592 -3.4954963 -2.1420949 11.490569 6.3181777 6.812228 -0.59687674 -6.280852 2.864411 -5.925781 -2.4882553 -0.56744003 -1.753735 3.525453 -3.7930992 2.131682 -1.491549 3.2599833 8.697223 2.6837652 2.3307724 -4.1810994 2.701985 3.6051054 -1.3786258 -4.7769384 0.10538345 -7.066489 -3.6250396 5.881294 9.9379 5.7201777 3.1275017 -1.4539268 1.5584671 5.192141 8.67567 0.34259194 -2.6111255 -4.861586 -0.18195193 -5.779626 1.9691072 -0.18561104 2.3071442 9.332819 -0.89490837 -4.0300584 -2.7995567 -1.7733575 5.0755987 -2.8247404 -8.555962 -3.630866 -0.8827253 0.8481739 -0.041092195 -0.6703083 5.2499967 1.4321895 0.37272525 -0.74187183 -1.9552728 9.239168 -4.6496005 -4.644639 -3.5941741 1.1477734 -0.5220409 -0.37422115 -4.186825 8.860563 0.4736245 0.27794826 -1.5017564 1.6571153 -1.6843206 2.2699332 1.5372103 -0.06505705 1.7218213 3.183076 6.314191 -1.2246448 -9.026945 -3.476046 1.2129467 -1.308667 -1.6434839 2.4285274 -2.4813192 4.855342 -3.5882587 1.1790705 0.8988794 3.9747572 -2.253579 0.27191025 4.028736 5.7794566 -5.14586 10.810638 8.441568 1.102772 -10.126014 2.458149 5.094245 5.799634 -6.189299 -5.8604813 -1.3362497 5.9362593 -6.8829355 -0.4258449 -5.473997 3.4232981 0.09379574 5.2239265 -1.0160339 6.792073 -3.4401915 3.731878 -5.8299146 -5.7343397 2.6395416 4.643984 5.459765	D-ribose 5-triphosphate(4-) is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from D-ribose 5-triphosphate; major species at pH 7.3. It is a conjugate base of a D-ribose 5-triphosphate.
7433	1.1521411 6.687496 0.09220719 -2.5171525 -0.036990702 -8.549582 -5.044282 3.9641433 0.085745305 2.778769 7.5233636 -6.2160597 0.14523993 2.0296578 2.071794 -0.6106139 -1.2332157 -0.20032544 -4.7433844 4.241276 -5.449537 -5.8504405 -0.47472647 -5.1098776 -2.927858 -0.33947703 -0.8091509 3.2364788 -2.8321009 -3.8497784 -3.1112554 -2.7065542 2.276043 2.3902411 -0.21553221 5.391673 -0.05280537 4.458449 1.265235 3.0664635 -3.3172004 -0.6138116 -0.6786832 -1.0436716 0.5666378 1.6876912 5.7009606 -2.703038 -3.4938529 0.7433653 6.828646 -2.0743632 2.1549754 4.2873473 1.9145861 -1.7813828 -0.35987562 -1.6978569 -4.467023 0.7079149 1.5822868 -1.0647738 -0.0153475925 -0.87333274 0.36732197 2.6232154 3.8148842 2.7771597 0.31575537 1.0221353 2.4253793 -2.3176482 0.41397837 1.3475921 -3.1073718 -4.85338 -2.8509371 3.256338 7.99913 0.8119832 0.08520581 -6.861813 -2.0767658 0.08854078 2.411688 -3.9436383 -2.1726174 1.6066502 3.2792222 2.1612477 -0.81545377 -1.414837 -0.4268048 1.9697866 -1.0264463 1.0423565 4.410181 -4.1209464 -3.647055 0.16005759 -1.7207606 -0.27075958 -2.8239126 -1.4870132 -2.4499693 -1.2852563 -0.1667189 -4.959744 3.67721 0.6411361 -5.6377926 -1.4735911 -1.1445628 0.3922315 1.4373785 -1.8623307 -3.7281833 -0.3333612 1.176177 4.688262 4.291851 -1.5188421 -4.3037915 -7.184918 5.8059745 -1.8303907 5.129311 4.798334 -1.9211562 0.36300567 -1.3038319 -3.4488864 -5.2222266 2.14169 1.2588842 3.4558468 1.1100656 -6.9390435 5.409566 2.7955163 1.9970531 -1.0379839 -1.5956455 3.2030551 7.884031 -3.581735 -0.38815224 6.356222 -1.5619783 0.7759524 3.9706478 -2.7670481 -4.9155974 -2.826635 2.2867854 1.5525905 4.499174 0.7273602 0.08986454 -0.48597872 -3.7378674 0.09875941 -3.7650049 0.089055285 2.8042216 -3.7600913 6.025653 3.616369 -6.113695 -4.8728867 3.1571038 1.109391 4.6979327 -4.655051 4.578783 -0.94771564 8.883641 4.1333447 -2.6579847 1.9972844 2.3449 -0.43695426 -6.073069 -2.2613208 0.3894536 1.8368359 -5.7402353 3.168522 0.32476142 -0.1578061 4.9595547 2.4437137 -0.6932506 -1.5584347 -8.773791 -1.105774 3.1880434 -0.8145211 -1.8230782 -1.6918263 -4.9936233 -4.762075 2.7143183 3.5989614 -0.6258034 -0.30857274 2.6270096 -2.2421982 3.1838384 5.2735105 -2.9287522 5.011515 -0.7935856 2.4148698 3.1775725 -2.7445908 -1.0207834 -0.33444485 -0.089660466 -1.3866765 1.3077174 -1.9922596 -5.337821 -2.281344 -1.8929663 -1.235106 9.15779 -4.346519 1.4669435 -5.2390623 0.26496404 7.811239 1.7913989 -0.5706619 0.8123811 0.8411332 -4.1707616 2.3519332 2.2028923 0.6304315 2.7159264 -4.3148365 -3.9074712 1.8010293 0.9675537 -2.6261294 6.0077114 1.3178678 -4.6263795 2.586774 0.9451778 6.499243 6.019961 -2.8935268 -6.1934986 -2.8836937 4.176255 -4.4632144 1.7242342 -6.93803 2.1767678 -3.316392 -0.23051593 2.5244253 -4.598348 -1.5330516 -0.098180756 2.1053405 2.4087126 2.708492 1.7944496 1.2190841 5.2993274 8.094968 8.955159 -2.9187908 5.382196 1.3960139 2.0339293 -0.4063313 -6.437766 -2.9517307 -2.5896745 2.2827678 4.5497603 -2.8228195 1.649058 -0.88102716 1.4466859 -0.26351586 6.406095 2.3779657 3.0242357 -3.940013 5.5900307 -0.8377248 0.058827013 -1.5186808 3.070363 3.276367	3,5-dinitrobenzoic acid is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 5 are replaced by nitro groups. It is a C-nitro compound and a member of benzoic acids.
86289196	8.460316 19.290718 5.2505956 -14.598579 4.8306017 -27.592005 -3.8907163 18.347538 2.8226984 14.122524 17.10673 -22.90036 -1.9940689 8.825014 3.9290645 -13.213817 1.8077748 -2.9447951 -33.097908 12.714628 -28.031853 -20.277662 -21.378923 -21.930153 -20.022245 9.052826 5.487329 24.20635 -11.647095 -18.274101 -0.20821214 -4.582744 -1.3392177 19.660118 24.742413 11.401255 0.6787371 20.24135 -4.705602 8.729339 -12.372784 -4.7646055 -4.7989345 -10.310378 -23.648739 0.25232038 7.7483425 2.2258625 -3.0226898 12.544874 24.73864 -1.5449202 14.151002 12.465145 20.37706 -8.289433 5.709202 -2.6213903 -8.8657 -13.74642 2.7889757 -18.881699 13.159895 20.824316 -2.6080673 2.1912658 10.752286 2.6368039 5.443151 0.9255631 -0.87668926 9.840265 -24.9104 7.834349 -5.006061 1.5623524 -20.815432 11.260768 7.3734264 9.8199 -12.690541 -7.80551 -2.5220716 11.301674 4.298566 -6.118205 16.09296 9.435234 24.703962 -9.5652075 -4.9196167 0.34571844 6.1806664 1.5977106 -8.17537 4.8252726 12.835621 0.7581771 4.3382792 7.144476 10.589703 11.126233 -12.195266 -2.509747 -5.4371195 -2.0534363 -2.9294133 -0.594204 5.942284 26.212894 -21.766855 -7.237098 -17.235508 -1.8499793 14.828668 -1.5266142 -2.1143484 2.9492617 16.599709 18.898619 23.289366 0.9530227 -27.378164 1.7143013 10.064779 -28.552885 33.760357 23.199203 -3.2083397 18.841269 21.786438 -3.1498966 -21.670341 19.835457 24.628387 -0.35363263 7.141446 2.5888298 34.696426 11.809332 -5.6193757 -6.2198286 2.8545644 19.376648 29.164423 -30.795004 -5.6744804 27.699999 -24.562616 2.8541276 12.530126 -0.955219 -28.483152 6.0218225 -3.789318 1.2955637 18.818855 24.089333 25.898815 -9.846278 -15.758107 4.086913 -21.364752 -17.150229 8.097359 -12.624182 29.417393 14.920839 -20.846281 -0.4487744 6.113178 18.508898 7.827836 -4.952409 -1.8134294 -12.278863 28.312967 15.85186 -7.8803997 -17.668531 4.839926 0.5129373 -8.16778 -0.80761397 15.37961 3.8788903 -4.122485 0.49231032 6.452523 7.3380847 15.844191 20.567606 -0.6922735 -6.8261876 -7.382791 2.5382516 3.0983107 -0.525265 -1.0641326 -0.56808543 -11.134269 -9.306541 13.411881 21.77294 1.9944543 0.4945154 5.276323 -2.6658328 15.904313 14.586289 2.0052311 -0.40188217 -3.0190318 0.9199799 -3.5889916 11.438514 -6.004739 8.38471 16.558205 -0.96378773 -4.7445393 -7.94139 -11.641472 8.107762 -26.156406 -10.160189 -6.9795895 2.2164974 -3.3614862 3.6764836 -0.04634402 14.688635 -9.466772 -9.879179 7.4802556 0.7590219 22.176315 -5.5879784 -1.798041 -5.068961 4.2875504 2.347658 1.6439034 -8.731928 15.096075 0.76544327 1.428684 -7.9722238 -6.7851987 -0.89579904 16.316437 7.5045505 6.769019 2.4194074 -3.8554494 6.616025 6.6050286 -19.865925 -5.581725 -1.0701196 0.21026796 -8.391487 -3.7784555 -2.4601328 11.323136 -0.06309728 7.222306 3.7192583 12.782771 -7.883127 -0.32744414 1.0763507 13.341688 0.17021753 27.268095 5.5339994 1.7792667 -11.307053 2.2744136 0.5142821 -2.566641 -6.1592917 -10.491045 2.363879 18.850649 -7.701111 -3.4913 -7.8028817 10.729299 -2.8389075 22.005919 4.276248 18.081345 -11.610005 0.41292828 -24.859884 -3.2664216 9.326137 6.354938 9.827247	Pristanoyl-CoA(4-) is a multi-methyl-branched fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of pristanoyl-CoA; major species at pH 7.3. It is a conjugate base of a pristanoyl-CoA.
118025122	3.244409 13.521567 -9.51068 -6.0678844 1.6283883 -8.888993 -19.442354 1.4143972 -6.0290346 3.892575 10.626114 -11.357184 -5.5179935 19.027744 -0.64007527 -3.3896284 9.164239 -0.3016556 -15.602057 12.886435 -14.163957 0.61846644 -5.14357 -11.053735 -8.41372 0.6358119 0.9022704 14.119443 -1.8831657 -1.413749 -0.25110066 4.601821 5.4675198 14.961194 2.92386 2.9692435 9.406576 4.031782 -3.316639 -7.384625 -6.0692587 0.3088488 3.0563333 -2.0412128 -6.5451965 -7.233179 13.111543 -15.100481 0.09226604 1.8815786 8.5698 4.3170314 9.462901 3.682245 -1.5695071 8.0510435 -3.0232048 -4.53952 -10.024306 -5.2532644 4.5383024 -5.0089602 -0.6200735 8.870117 -5.412802 -0.31095546 2.3492765 2.7225735 1.7935185 7.0456696 -0.05872965 5.8773994 -6.0765066 -3.4628806 -5.80341 -4.7306566 -5.1441784 14.514389 18.06127 11.147239 1.9044464 -7.706294 0.60733765 4.8842053 2.2079136 -7.5739136 1.9065193 3.1539354 21.52899 -7.6157007 -10.394279 -14.778535 -2.2054303 0.28354442 -4.840312 6.8054376 0.8400077 -2.877072 -6.6097 7.4196954 5.658605 -13.351453 -12.500727 -4.0265064 4.393339 5.697318 -2.3744628 0.34963 -3.9014766 9.053974 -6.666369 -2.017725 -3.149207 -5.984349 9.497426 -10.883211 -0.8091881 5.863335 3.167464 11.558733 8.758509 -8.201289 -10.675332 -0.5570555 9.622919 -10.9627905 20.26065 8.630882 -2.9255402 7.222627 9.487888 -2.7314792 -19.81263 10.005377 20.129652 3.8348346 4.3812437 -3.2796643 4.378229 7.326746 -5.6528416 -0.24516527 2.5351632 8.687535 11.565582 -13.216068 -9.005576 12.670034 -13.928362 2.1358688 8.02463 -7.3179398 -8.099825 4.2097654 -2.9090798 -4.9684095 9.361245 6.5634084 1.5210018 -10.541632 -3.8803144 -3.328847 -13.111492 -2.1290529 -1.2171103 -12.9544525 21.521387 2.8963432 -1.3352298 -3.9768982 -5.500351 -6.184615 17.885115 -3.1716156 5.939663 -7.058303 6.6731114 2.636944 -5.361011 4.482578 10.66966 6.2696476 -4.8084517 -5.2598157 13.086616 1.846283 -7.9262547 5.4761243 4.669648 4.5753646 20.39517 -0.24565302 1.238081 -7.691343 -4.5586395 -5.9157305 3.0393512 -5.1020865 -0.377442 2.9580626 9.590073 -9.015849 3.5249555 5.7510037 2.954288 7.348728 -3.1318676 -3.311974 9.772808 7.2747326 -2.755946 10.197577 5.8943624 8.22226 12.530966 9.26014 -0.6044964 1.3550231 -12.800426 -0.08432124 9.261691 -20.346075 -11.154064 -7.814696 -9.816955 -5.130113 6.5437574 -10.139813 3.4081185 0.54280955 2.9251373 13.079119 6.5322833 -5.7119865 3.2179823 7.1031947 -1.4848828 7.0770593 1.5707134 -0.89930534 2.0879111 -13.430897 -9.960112 4.781604 -4.603451 -2.405782 9.214183 5.1917624 -10.464133 -2.4707513 6.6842217 11.23074 13.912731 1.6372826 -12.737889 3.2740293 8.819882 -8.294851 4.676421 -11.266082 -3.1712806 -2.7052402 -7.281093 7.8838325 -10.643171 -3.8910906 -3.8328292 2.6406343 3.0592182 7.2801895 1.848246 -2.6868448 3.7675626 10.142621 24.596844 -11.399823 0.7343514 2.4353507 -6.916268 -4.128816 -16.592041 -5.166555 -7.540744 11.229458 5.270568 -4.8975368 0.7080447 -5.3715343 4.523248 -3.3033257 6.339451 -2.0143552 15.213935 -8.156345 3.3753686 -15.418317 0.7626108 9.352211 1.8069227 6.2208495	(S)-fluoxapiprolin is a 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide that has (S)-configuration. It has a role as a fungicide. It is an enantiomer of a (R)-fluoxapiprolin.
2733794	-4.2738914 1.7479764 -2.691989 0.54312605 2.2362957 -7.471511 -3.9575703 1.4214072 0.28658098 -0.82456046 2.9272401 -4.060896 -0.47280392 6.9999056 5.061176 -0.5184953 2.414635 0.42877203 -10.880972 5.4122334 -5.707867 -2.1227038 0.8294194 -4.5385275 -0.27761784 -1.9358797 -2.4291797 6.1860943 -2.6277075 -0.35575414 -2.5613525 -1.175072 4.04771 3.5351398 1.4792894 4.011064 -0.014415316 2.8129075 -0.24453169 -1.6255348 -0.17400806 -1.0986578 -0.57942855 -2.5995157 -0.9675877 -2.497322 6.306945 -3.4666982 -0.21001026 4.8463755 3.3258972 1.0045469 5.500544 4.6131883 -0.86865413 1.0324106 -5.735455 -2.5913513 -4.077971 -2.1226091 -1.3443116 1.2178305 -0.81953335 0.026922144 -3.1337943 1.7136952 -0.4705549 0.5445786 0.13498813 2.7761362 2.0309036 1.2787055 0.46714985 -0.41226077 -2.2220933 -2.2109172 -4.1539454 5.2692394 8.155693 7.1379495 2.6814609 -2.3438659 -0.3619668 1.0486596 -1.6970927 -1.7640412 -0.61423576 0.10157846 5.5434575 -1.3344182 -0.24635059 -2.760635 -1.9986842 0.8312802 0.48419237 2.15165 1.5327189 -1.2186903 -3.8145719 1.2930489 -2.0107865 -1.5313573 -6.743241 -1.3755249 3.5288606 0.60010815 0.5605214 -3.7067752 1.1502217 1.7002039 -4.7566137 -3.0375316 -1.0545661 -1.9735698 5.195155 -2.5019617 3.1655972 1.5540262 1.5715593 6.3644996 3.6342006 -1.7130265 -6.322163 -3.3985953 5.602995 -4.337185 5.431634 1.3832741 -1.356441 3.4622974 3.7887309 -2.9588757 -6.0671625 3.9352815 6.211579 3.337244 2.1186478 -5.7569485 2.773741 6.3501925 -4.135524 -1.2698905 -0.26830903 2.1898694 8.804449 -3.1869106 -2.3395708 3.2830331 -4.492306 0.57604074 5.2483287 -2.572124 -7.314894 -1.4276655 -0.07346131 0.8540632 5.5617304 -1.6377735 -0.3834927 -2.9759324 -0.006430529 1.0633427 -4.273293 -0.8158989 3.4156947 -4.3967624 6.326912 1.7767518 -2.3841681 -2.4976 0.39397085 1.2568187 5.9175663 -4.2321296 3.0614767 -1.6591288 2.7342162 0.7738985 -2.1882138 -0.0813638 4.13335 2.3856328 -2.457275 -1.9538549 4.910188 -0.79575074 -4.385885 2.7698765 0.28609243 0.30260405 6.9413347 0.6550507 1.5162425 1.1326978 -5.1323304 -0.8962538 3.9906664 -2.8053694 -1.8246831 -2.2457721 1.0339417 -9.443226 5.9933643 1.7050881 1.2190849 1.9198744 -1.7139273 -0.72290397 3.3730597 3.9972265 -5.682451 5.8088746 -0.14715326 0.5100134 5.756248 0.16860342 -1.2019861 0.28195468 -2.946725 -1.8533437 0.7936433 -5.84756 -3.9635458 -0.016857885 -3.3742535 -2.753498 3.164373 -3.3572366 4.6387615 -2.5211833 2.0185385 6.0757647 2.6884282 1.1785741 -1.4287169 -1.0133014 1.679985 0.8373141 -2.407303 1.03862 1.5731109 -5.898359 -1.6776918 1.0589111 -0.29334238 -1.13008 4.7907214 -0.3151793 -2.8058465 1.7857918 0.27564877 4.3973336 3.3582408 -0.34920192 -5.5836716 -0.5637064 2.4566731 -7.209368 3.1167638 -2.8851979 -0.28607392 -1.3122754 -1.3281956 1.3886434 -5.854602 -2.2551181 -0.5149485 1.952543 0.46819797 3.102617 3.189008 -3.680376 -0.05908155 10.33326 9.582916 -2.9529958 3.687121 2.3092005 0.4868417 -3.3257558 -6.67916 -6.5664515 -6.6062407 4.611239 4.29438 -5.626178 3.4021757 -1.4774104 5.527289 -1.1228517 3.0033972 0.14512336 6.706275 -4.367861 2.2942235 -1.0338943 0.56376153 1.1595998 3.9861236 1.6267649	5-bromo-4-chloro-3-indolyl sulfate is an aryl sulfate that is indoxyl sulfate in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organobromine compound, an organochlorine compound, a member of indoles and an aryl sulfate. It derives from an indoxyl.
24798716	4.7139783 21.558641 2.9625592 -4.371854 5.722125 -28.301899 -5.254516 13.98728 9.401434 15.063602 11.731629 -13.3783045 -1.9192455 13.076999 9.349216 -6.358938 9.775353 -2.9946775 -35.387768 17.851032 -20.601181 -21.458374 -20.508823 -15.6665 -16.686499 6.595474 4.056077 17.602015 -6.1368184 -14.753507 -0.7460356 0.16397211 5.7984567 17.12371 20.480711 7.8506866 4.4063816 18.54594 0.6741501 3.5990388 -14.174373 4.048961 -2.4739192 -7.2318363 -16.107723 -1.1745737 8.736239 -1.3578291 -3.4335186 12.451359 21.957617 -3.0348449 14.356157 9.190915 20.33978 -2.7882142 0.83117706 -0.30524114 -9.082219 -12.38537 6.563744 -13.262754 9.582413 15.988455 -7.949802 -1.3836044 5.064977 6.3372264 2.864196 2.893926 1.327356 10.557106 -22.70212 8.327537 -0.113790914 0.82421184 -19.704653 10.292046 6.0372267 8.775809 -8.055203 -10.33375 0.088750035 8.473368 2.7022433 -4.5968375 13.193866 5.7965994 16.29614 -10.571354 -4.82198 -2.7333984 7.113775 5.3988013 -6.521001 -1.3229352 14.541886 -2.4234183 2.3267028 -0.08439165 9.520865 6.904438 -14.676603 -1.8617952 5.2074327 -4.2806206 2.055809 -1.2936119 5.950425 20.012882 -17.786327 -4.862163 -10.302932 -2.2002518 17.184723 -4.9899154 -1.5751989 1.620698 14.88916 13.051396 17.234953 -2.654906 -27.018652 -2.4579434 12.368562 -22.251099 31.18976 14.412723 -7.2135596 20.857983 13.05025 5.300342 -19.55355 20.6343 30.634167 3.4369855 7.5067673 -0.51460415 26.763355 20.389994 -1.2131841 -5.9628634 3.9632468 16.360058 29.777239 -21.702042 -7.291129 25.42772 -24.615755 4.9526606 19.131842 -1.352009 -26.437414 4.3209476 -7.9024343 6.5194297 23.378597 19.758476 23.316126 -13.383728 -15.33312 0.92505985 -22.708168 -8.326543 8.68654 -12.643434 34.144016 11.402176 -18.826515 -4.8162093 6.6778917 11.2452345 15.016463 -6.2092505 3.3510242 -6.4795933 22.679216 10.290573 0.17465496 -0.28043604 1.7998661 -3.1821067 -8.607449 -3.4330401 15.55645 -1.5215626 -4.517067 -4.6804256 1.7164694 -2.9131112 17.545313 9.370283 4.249389 -3.5337312 -5.5974426 8.209403 4.203184 -5.398878 -3.0565987 -1.7609816 -7.395038 -13.633347 12.796069 18.363062 2.2992957 4.9145603 4.1127496 -5.1440845 13.763763 15.50564 5.850718 6.458759 -1.5081904 4.4036684 0.46832228 13.38754 -7.1920786 9.585648 12.186593 -4.972229 -3.2404826 -12.209121 -8.142832 9.171517 -14.960863 -13.571897 -6.1468086 2.3672783 3.7670813 -4.5457263 1.3305099 14.703522 -4.8683105 -5.48615 -2.0241337 2.129692 18.324732 -3.9122813 -4.3611274 -6.6771665 3.8754022 -0.40308723 -3.9810193 -3.8385317 11.842644 -4.4261007 0.96567214 -9.439053 -5.072306 -5.411286 14.319699 9.486818 3.8662086 1.8674843 -1.125126 10.364147 5.08941 -22.718811 -3.9860942 -0.7912198 -6.8885126 -9.090795 -6.1794357 -2.0443375 3.2416217 -5.834339 10.070175 3.4278855 7.2038474 -4.7458863 1.8715613 7.4652395 11.794499 -1.089982 23.913126 3.9630578 -1.7786067 -12.234575 -0.3382467 3.6341727 1.4095818 -7.434124 -6.6585345 2.3507588 12.793169 -13.877081 -1.3705357 -6.292299 8.79611 -5.193868 12.120076 -6.374379 17.992516 -5.793801 1.3677009 -19.948757 -0.81563747 6.5266542 6.6194544 7.8442326	2,3-dihydroxy-2,3-dihydrobenzoyl-CoA is an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,3-dihydroxy-2,3-dihydrobenzoic acid. It derives from a benzoyl-CoA and a 2,3-dihydroxy-2,3-dihydrobenzoic acid. It is a conjugate acid of a 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-).
6438394	1.3621452 5.8777013 2.2935097 -5.444589 -3.0823867 -6.862463 -3.2372508 4.759889 -5.857854 6.3314652 6.4918 -8.502514 1.7935044 -1.0885398 -1.1536583 -3.7936254 3.0927184 3.2088401 -13.285147 2.0052314 -6.3079443 -6.4840994 -0.69403464 -12.941814 -4.9931374 7.1687646 2.60668 10.10132 -6.4482946 -7.3257627 -0.27963883 -5.1761785 0.41318914 8.652325 7.6499095 7.1022367 -2.070924 11.305676 -2.4616365 8.515322 -3.3402507 -7.1381426 -0.4892155 -2.6990254 -10.560829 1.8915216 -0.36908618 3.3334708 -3.178887 6.9627028 6.8598638 4.3262362 6.095009 5.4833684 5.062439 -1.558992 1.9562405 0.78360176 0.49732637 -5.280557 -0.13176814 -11.654993 3.702568 12.095694 2.6572647 -0.32234755 2.814522 -0.20733035 3.1481469 -1.9017696 2.2336144 2.932333 -7.260011 4.205859 -2.6731977 0.550946 -2.1315262 5.4343305 3.263216 2.2061768 -6.106042 -2.9477937 1.3588034 7.0215464 3.9419014 -3.085965 3.4038882 4.795418 11.437073 -4.0245423 1.1603614 2.2859042 4.872577 0.5701785 0.25098756 1.5817038 1.9599717 0.5759961 1.294204 5.4698863 6.6004863 3.5044549 -5.8071203 -3.2259226 -5.7880244 2.6525862 -1.372894 5.090646 4.146715 8.599974 -4.664284 1.1089008 -9.915526 -3.426453 1.1107979 -0.5242371 -3.4053013 4.9533324 5.0994396 9.3657675 9.122242 2.8144608 -5.6768465 -0.7304765 2.805112 -11.953469 8.368269 12.311133 -2.424582 8.318641 10.145687 -5.0228276 -6.5381494 4.3835573 9.1709385 -2.881144 2.018448 2.4416611 16.018297 0.18804522 -7.0633974 0.73527384 1.8992388 7.261755 11.687384 -17.328829 -5.590267 9.970048 -8.424938 2.689886 1.5801189 -2.1890306 -9.664147 4.103293 -3.5471766 4.577792 6.8249397 10.353355 14.263969 -1.7031599 -10.593952 2.930911 -4.6364365 -7.376669 5.7646923 0.15326582 9.422521 8.6117 -4.0152287 5.513278 2.3684213 9.649968 1.3315629 0.15720673 -1.9422573 -0.63956296 15.684116 7.9361053 -10.748948 -10.806779 1.7321417 -1.3856738 -7.2261214 2.0910392 8.159468 3.8980455 -2.9555323 0.8698815 5.495245 7.3122053 4.24567 11.618024 0.0657879 -2.3716755 1.3132796 5.142442 3.901613 4.598937 3.8886104 0.50347406 -5.1968102 0.022080839 5.1436396 3.2514293 2.147554 -6.4451213 0.04998272 -1.0882511 2.5436258 0.7802016 0.4692591 1.4832468 5.000827 -6.403413 2.9447188 0.40998074 -6.7387524 -1.5661007 9.484723 -3.0430484 -1.8414904 5.371062 -5.116187 5.8563538 -18.146622 0.7680053 -5.7230005 2.7436843 -5.4336944 6.2481804 2.5955293 3.9527342 -4.7466054 -4.022016 2.5865133 0.16406968 9.9718 -0.5213552 -6.4660406 -2.784422 -0.44918868 -1.3072127 2.0403419 -2.3922493 4.288046 2.1718283 -0.8133982 -2.1186647 -5.216474 7.700509 8.94445 2.9103878 -0.4814418 5.343113 -0.050567314 -3.2755015 7.568521 -6.276809 -5.7472687 -3.208969 2.3543062 -6.503311 -1.8406868 -3.8103466 4.2448344 0.5626433 5.47175 -4.4286413 8.397471 -4.802299 -3.7501242 -1.5903281 0.14329791 2.5671213 4.8783603 9.979678 -4.8950977 -2.7573395 3.6867795 -2.9068162 -6.9128127 2.0061793 -3.3081837 -1.5190955 9.827646 2.028715 -0.2095433 -0.9621678 8.344726 6.1234336 9.260607 0.02136983 8.461478 -4.0609975 1.590831 -8.551661 3.3682323 3.0627103 5.939681 4.432828	Myriocin is an amino acid-based antibiotic derived from certain thermophilic fungi; acts as a potent inhibitor of serine palmitoyltransferase, the first step in sphingosine biosynthesis. Myriocin also possesses immunosuppressant activity. It has a role as an antimicrobial agent, an antifungal agent, an immunosuppressive agent, an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor, an apoptosis inducer, an antineoplastic agent and a fungal metabolite. It is a sphingoid, an alpha-amino fatty acid and a non-proteinogenic alpha-amino acid.
3194	-1.9834114 4.92668 -3.3924859 -0.9025878 -1.2834357 -3.4086726 -4.074834 2.9749606 -3.6539657 1.7147725 3.5074935 -3.1177287 1.3899423 4.9312468 2.9718902 -3.2817574 1.8489828 0.77572966 -5.9877253 3.411322 -4.3055773 0.95535976 -0.61079335 -3.505539 -0.30386165 -1.998631 -1.6607109 4.182036 -0.71799815 -4.690214 -3.271575 -1.2908446 2.7086935 1.7362409 -0.6040431 2.504782 3.7444901 -0.14391465 1.1394504 -0.10248725 -2.162881 2.2762759 3.5496647 -2.6631196 -3.5606165 -1.4014723 7.059504 -3.4585652 -1.547133 -0.4900195 6.1069818 0.42080742 1.5981386 2.219654 -3.3620868 -1.0225266 -3.1087058 -6.0803885 -4.6184263 -0.12743893 0.1999895 1.7989234 -0.66141176 1.2260653 -2.0522642 3.878435 -1.7340353 0.43567732 -1.3365996 2.2030869 -0.9003689 3.112159 -0.8023325 0.45574886 -1.137869 -0.976678 -1.8046793 5.050341 3.304533 5.8260984 1.7113466 -2.979062 2.4091501 1.308583 -3.2917309 -1.4440775 2.1690423 -3.4095886 5.6498103 -2.2200258 -0.581363 -6.6980963 0.42223907 0.59769446 0.19011363 1.8621169 -0.26753327 -1.1020576 -6.2059746 0.14561635 -3.3534112 -2.2055209 -3.2153823 -1.0765915 3.2275946 0.09873675 1.9259517 -3.5588014 0.15879211 1.1669254 -0.459868 -3.4394135 -3.2777126 -2.139658 4.00244 -1.7803458 3.259576 0.4032032 0.9858463 3.8164258 -1.365257 -1.4048162 -4.921838 -0.33424067 5.334133 -4.3431797 1.955603 4.389088 2.0990775 0.10867969 5.322805 -0.42133096 -6.116054 0.586573 4.7302938 1.9079783 -1.5087421 -4.9078217 -1.4350586 3.221213 -0.7665252 1.5680813 0.46748772 3.8009653 8.808334 -2.8112845 -2.09394 1.9352833 -3.1561143 0.74520177 9.108648 -5.710143 -9.425171 1.8942769 -2.4735947 0.04184968 1.7791171 -0.29257792 -0.8786485 -6.457184 0.71327066 -0.9974555 -5.020526 -0.8047809 2.8610272 -4.2503734 9.411591 2.891176 -3.2062495 -2.717166 -1.5820583 -3.3363087 5.501375 -0.07774454 4.073359 -3.862585 2.5329685 -1.5526946 -4.544591 0.05946526 7.057507 0.13371351 -3.4621994 -0.8044557 2.2263827 0.8898866 -6.677574 3.5883763 -2.367211 -0.2764243 6.4052362 -1.6780008 -0.27335557 -2.9074552 -3.3617606 -1.5458232 3.1599855 -0.3642292 -0.63037723 -0.20609498 2.17189 -8.202411 1.4658561 1.8360932 1.0949059 1.5057447 1.4282734 -3.7276127 5.1483088 2.6487322 0.5167292 6.6961164 1.9238371 2.9550445 5.0841556 1.0417684 -2.8765752 3.3722486 -1.0441593 -1.0538106 3.4152281 -9.230992 -3.5363739 -3.910599 -6.6452327 0.83276016 4.685664 -2.8372939 0.64779335 -2.3982959 2.0551684 7.704867 3.1506143 -0.2043773 -2.2475471 -1.2613038 -3.4255514 1.0802661 2.210055 -0.6209793 -0.22399068 -6.90383 -4.201533 0.7137132 -2.2382982 -2.377754 3.346868 -0.6718502 -5.9756074 1.5653317 2.342579 4.817241 5.6705003 -0.8395871 -3.4437146 0.9231917 2.2745903 -2.717114 -0.07860294 -5.4848795 -1.433035 -0.95554215 -6.496229 3.3160028 -5.130379 -2.1194825 -3.0399673 0.024543524 1.004464 3.9082522 1.7520187 -1.3306379 0.83664775 6.1369915 7.935414 -4.430447 3.0843923 4.8571873 -0.4332481 -2.4294555 -5.1192822 -6.484034 -4.8029084 6.0790358 3.2368708 -2.2164145 2.430733 0.06479002 2.4485996 0.19288048 0.9232861 0.8793564 5.2204714 -2.9426181 2.850396 -1.8227892 1.5665871 0.8619454 -0.33398277 2.129621	Ebselen is a benzoselenazole that is 1,2-benzoselenazol-3-one carrying an additional phenyl substituent at position 2. Acts as a mimic of glutathione peroxidase. It has a role as a neuroprotective agent, an apoptosis inducer, an anti-inflammatory drug, an antioxidant, a hepatoprotective agent, a genotoxin, a radical scavenger, an enzyme mimic, an EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an EC 3.5.4.1 (cytosine deaminase) inhibitor and an EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor.
122198201	13.188094 112.00797 -0.63310766 4.818903 37.123833 -152.32039 -29.600273 72.15963 87.62471 36.717915 47.450638 -91.50235 -35.54011 117.3202 31.124777 -23.623213 35.528122 -13.873599 -195.6524 84.40214 -78.62063 -75.93831 -110.46524 -40.365887 -78.45562 2.6859028 -21.093014 68.8368 -4.5401773 -70.37763 14.853774 14.672884 32.17567 52.528656 120.34791 5.1142106 12.153805 64.99849 17.509184 -45.026848 -52.198807 36.788265 -27.344954 -32.86239 -70.26067 -5.878511 25.54803 17.223368 9.238061 57.860588 90.923065 -28.082317 48.535053 49.73992 76.064545 -34.770527 -19.397575 -24.774899 -65.7079 -44.74126 13.558386 -32.342773 37.888634 50.58329 -53.513313 3.0382304 16.379791 36.21308 19.837772 1.4726844 12.135497 20.035978 -89.01617 30.360985 -10.576179 7.4310923 -99.31075 89.51656 28.574648 45.022682 -30.878803 -63.2079 13.045264 38.81666 -12.717945 -1.7638236 83.76625 37.23616 62.793587 -69.695496 -25.237963 -31.782345 27.423742 1.4109623 -38.59988 -10.836304 62.329403 -17.063341 7.666045 -12.42638 26.016626 16.882324 -100.12945 -1.4872483 53.24132 -9.959348 48.517048 -9.694176 18.67623 81.38637 -67.81416 -9.804522 -25.339226 -23.978716 115.74799 -32.210438 -4.8146935 2.8414226 101.00664 64.38916 89.97081 -10.766906 -155.55214 -14.473649 77.98665 -102.3219 161.61919 61.291325 -27.8016 93.15537 37.031002 24.268631 -102.20669 106.434425 181.2536 23.44558 60.86842 -5.4710355 106.34965 116.60955 10.241932 -32.510944 32.19175 64.775406 155.64519 -41.413055 -36.546497 145.58769 -116.59752 11.369201 104.925095 10.839388 -156.09245 -4.936623 -28.921238 38.524017 130.40501 85.14813 102.71092 -64.71601 -58.78698 -10.304362 -138.18105 -29.025085 36.199596 -78.60076 208.8954 52.64787 -59.213055 -23.57469 42.50271 14.823582 92.059525 -56.226265 18.309843 -22.356192 83.0767 17.340801 40.409966 41.137566 -29.540474 1.7590137 -25.587523 -35.955982 77.52985 -34.089855 0.1874525 -35.64666 8.696302 -54.182003 102.28753 14.742111 12.664952 -4.7550426 -34.59376 46.23223 -6.973148 -45.19474 -29.49843 -8.864527 -5.6022954 -59.532932 54.378506 84.037895 53.364353 38.680187 12.368427 -55.011898 54.2149 67.021774 31.049284 27.534927 -19.400522 60.237904 -8.406165 74.555435 16.399124 51.29908 23.729918 -39.255226 -24.268812 -134.511 -38.88071 21.323696 -60.082886 -77.67139 -36.863934 -42.87338 41.080135 -39.722977 -3.3880198 57.607502 3.1542528 8.402303 -31.341059 3.0763927 89.99472 -6.44004 -26.628574 -32.585556 16.591139 -57.31124 -44.016678 -12.206683 52.04754 -13.784492 18.484861 -48.72129 -9.19374 -21.920383 55.751907 45.47513 26.287668 13.211348 11.266027 78.72872 -14.856885 -128.82318 -42.419575 -9.576673 -43.381897 -30.022976 -17.963888 24.85674 5.238521 -31.486332 22.419912 23.33416 12.555295 2.8728402 16.379545 42.702515 41.788723 -30.464535 127.93962 45.14714 27.620584 -66.37423 4.5135484 27.02337 27.738886 -64.70731 -26.449074 7.336918 43.319298 -83.88728 -16.104301 -57.125572 41.415257 -32.064518 18.15276 -34.860268 103.26071 -39.620094 20.004665 -68.87283 -34.43225 6.3322806 4.580508 30.358223	5'-GUAUGCAUAGGC-3' RNA fragment is an RNA fragment comprised of four guanosine, three adenosine, three uridine and two cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-A-U-G-C-A-U-A-G-G-C.
5312512	2.2535155 3.3929436 0.96679157 -5.964021 0.82223624 -3.4854772 -2.4801095 4.6925077 -5.489964 3.9032423 4.91971 -6.918743 2.1712928 -2.0416315 -1.0370297 -4.0044875 0.49947464 5.180643 -8.042908 -0.38755614 -3.2473207 -2.690762 0.5467318 -11.29079 -2.1891394 6.409327 0.700877 8.168946 -5.214643 -5.217016 0.25434846 -4.1416817 -0.3521511 5.6201487 6.7118144 5.799969 -3.796579 11.755598 -1.5148644 6.622486 -1.3520381 -7.58861 -0.46871424 -1.8151753 -8.933331 1.0335313 -1.9309262 2.6194959 -0.98086804 5.001156 5.7560954 3.699013 5.6203575 5.79274 3.0407941 -6.2626977 0.5595235 -1.1536084 1.2258255 -3.3463094 -0.8904464 -9.411388 0.37642112 11.331178 4.765431 0.6200282 -0.40465438 -1.1856859 3.5854344 -3.3070533 1.0768301 -1.6500676 -4.0262465 4.28338 -1.5070621 0.46306312 -0.94213986 5.468652 2.0905266 0.9400765 -5.3130884 -1.396986 0.8850206 7.1586237 1.5746324 -0.49901205 1.3010464 2.0861843 9.918923 -5.9861574 2.1354926 5.8188434 6.146691 -1.2086548 0.33185828 -1.2519778 0.75651026 -0.23581626 4.2573786 5.725907 4.0145636 3.3125196 -4.83344 -0.8339242 -7.565973 5.4114175 0.8429837 1.1811982 3.7336528 7.415521 -3.9734213 4.9345675 -8.024812 -2.4731052 -0.23333544 -0.48201504 -1.7664301 4.362033 5.0595455 8.858519 10.213717 3.0284848 -3.561035 -0.36105737 3.8966482 -13.363351 5.898717 9.60182 -0.37975562 6.0138474 9.916985 -6.652185 -3.4767375 2.809107 6.0782323 -2.7764654 3.929452 2.3598444 12.208495 0.57480806 -5.6672025 1.3879478 0.78340936 4.4777565 8.956328 -13.864004 -5.08995 9.034415 -7.699531 0.9557917 1.4346285 -1.1095897 -7.2657385 2.8318102 -3.9686823 2.9186635 4.48021 8.8257265 13.1504135 -1.0586096 -9.876987 2.953917 -4.244098 -6.1170626 6.762821 0.62086475 4.5648465 8.852184 -4.1463304 6.2606034 3.3454816 7.086784 -0.7099538 1.6993344 -2.0062594 0.058404796 11.751142 4.0152984 -10.07608 -9.801139 1.3606877 1.039813 -4.2412305 1.2794452 7.039591 4.322947 -2.8505554 -0.073167875 4.3549485 7.7551513 2.211411 11.08849 -2.050887 -1.1645541 -0.13047521 2.3208926 2.363339 5.872507 5.2982106 1.5083767 -5.5508156 0.021300599 2.7537777 2.777153 0.9239269 -6.8317485 1.0355659 -0.5481825 0.95672214 0.16901517 -3.8709164 0.8127246 5.0844407 -9.088813 2.4803243 -2.7418969 -5.483817 -3.1065617 7.776213 -3.5176206 -3.4049506 6.6750207 -5.3758793 4.8655276 -15.868267 2.68375 -4.8275027 0.48963147 -5.6163044 6.0818505 0.85201114 1.3456482 -4.3019066 -4.026517 0.62942654 0.6998335 9.731763 -0.3744101 -4.4656916 -0.5698787 -1.7397128 -2.5453749 2.2964373 -1.4521598 1.8596985 2.7368085 1.9069548 -1.786312 -4.2696133 7.501273 6.3244348 -1.210534 -1.7901309 2.141156 1.7730145 -3.232116 6.819699 -5.9532785 -6.5836425 -4.713168 1.8018229 -5.44767 -1.8286757 -3.4977903 3.7533946 0.6200857 1.9975626 -6.1307054 6.7829165 -2.8653214 -5.069319 -3.2131038 1.6877699 2.8127217 -0.6590026 10.034306 -3.580083 -2.4702654 5.8178616 -4.5813565 -5.9126205 0.85051274 -2.0729363 -2.259869 7.083169 4.0711956 1.3902156 -1.5699799 6.250799 5.8874474 7.253001 1.5894657 4.9141674 -0.2695565 3.049822 -5.1960135 5.10917 -0.028856598 3.6747987 4.3998775	10-nonadecenoic acid is a monounsaturated fatty acid that is nonadecanoic acid with a double bond at position 10. It has a role as a human metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a straight-chain fatty acid. It is a conjugate acid of a 10-nonadecenoate.
86289224	-4.5769835 28.560926 10.0773535 -5.3517313 -1.9615538 -52.782597 2.4602942 2.0034277 26.983278 10.685016 1.9807167 -13.1293745 -26.39661 16.908073 9.894423 -4.1545463 14.817201 -17.23678 -65.71806 32.66479 -19.180807 -40.089264 -31.325243 -15.117371 -23.512638 8.617742 6.879719 19.9964 1.9976091 -16.216599 8.414897 -9.802321 4.4041176 24.236704 45.74893 1.9627607 -12.618407 30.233107 -0.072244965 -0.27252075 -29.870438 10.946944 -4.155142 -1.8988391 -12.246274 -0.8516239 -3.4360332 20.011251 -7.0152326 51.98822 20.43415 -8.288494 23.941347 4.751335 34.124565 2.3403642 -5.95627 27.360966 -11.789743 -9.632601 11.116566 -21.619534 7.683165 24.856236 -15.790552 -3.1925628 16.296991 10.044569 0.081493124 -15.003956 0.088602506 15.027981 -27.192291 11.013803 0.16988748 -12.6565075 -40.30602 32.2263 0.44463438 10.966956 -26.261415 -18.847498 -10.352084 9.103794 15.805755 -9.836809 25.131756 10.008357 28.313519 -8.65816 -1.9295706 -4.4714985 -3.0931766 6.8115454 -6.0578346 -6.05548 20.047201 4.298416 -0.03131351 -7.128731 27.84621 -1.1015537 -35.24351 -5.850918 22.632494 8.495509 -4.618145 7.1901155 4.0023913 15.203635 -20.083643 11.133938 7.2098427 -4.5960307 41.273426 -23.320297 -15.751297 12.779042 27.259775 20.158155 21.435593 12.237067 -37.448177 -7.675709 16.543173 -49.079426 40.887905 26.859934 -31.382118 21.240456 2.6392627 10.527386 -34.95959 41.99844 58.63614 8.584134 12.982181 -6.421527 45.850586 33.799355 -20.943998 -2.1171417 8.690382 15.037961 56.31205 -27.323761 -19.536848 45.03947 -32.39125 6.198768 21.519669 13.985832 -27.86359 9.114601 -0.06697334 18.463596 51.99416 31.659771 48.866817 -13.089637 -44.874104 -0.3593164 -25.701546 -1.9683045 14.221612 -7.993031 73.78317 15.529377 -28.132656 1.1827546 19.858513 28.404943 22.313274 -10.463692 -10.487457 2.3852658 40.81057 35.945503 -10.897051 -7.0854573 -26.894512 1.2755672 -28.706388 2.9705923 8.206455 -5.537797 9.948893 -16.886463 13.096855 0.16859685 19.534866 19.241135 7.2045126 14.202845 2.300651 20.3646 10.846376 4.224284 4.9555755 4.6088157 0.7613949 -1.9968467 18.281544 36.450584 18.24042 -2.197988 -4.903591 -1.1455512 0.15406384 22.63922 9.539849 -6.334173 -20.17082 -10.145945 -10.633815 20.298069 -7.113594 1.0887206 16.555454 -12.90415 -5.7498417 -3.687419 -1.2298784 28.649567 -18.92651 -26.056461 -24.849606 12.455558 7.8483353 14.030471 1.4170868 9.793857 4.8919635 2.4707003 -1.4964018 0.73828524 29.879234 0.40920168 -36.741108 -19.993082 -6.074441 -3.0616615 -1.5775182 -5.6569905 27.866575 2.2899706 -0.4505725 -16.93746 -7.158576 -4.340488 14.3652725 8.513304 -14.355328 16.150633 16.450476 17.861923 2.1535206 -40.036804 -14.519274 11.560191 -18.12806 -17.714685 8.615571 -2.9253542 10.222792 -12.176082 20.013422 10.583817 25.492155 -9.860724 3.5576146 4.9307437 -1.4348636 -2.1888626 43.102016 40.20225 -5.8787885 -21.693624 14.974133 15.539967 2.6218288 -8.002244 3.9729643 1.6484054 28.272833 -24.73244 -18.043148 -7.747374 31.54342 6.134411 14.054912 -20.690668 48.429016 -9.351751 8.395173 -42.403862 -9.554528 -11.366753 23.586391 13.577434	Beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo is a branched oligosaccharide phosphate comprising a D-galactose residue, a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the lgtA mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino hexasaccharide.
70678635	-1.4094 6.5594444 3.6120434 -9.485388 -1.201597 -15.18734 -5.008234 4.6292815 -6.085808 2.8667717 7.9078093 -7.7203293 2.9013267 -2.4018211 -2.1104486 -7.772806 -1.8468196 2.5493531 -10.798105 6.2792616 -11.449978 -7.329181 -6.8787894 -12.548442 -2.9710171 4.711345 5.7264776 7.969314 -5.2092896 -11.42434 -5.2070208 -10.301049 1.6428216 8.350406 5.652419 5.435183 0.6565775 7.9282756 1.7316735 12.44012 -3.7697577 -5.2337646 0.915586 -0.74554855 -11.3341875 -0.14942661 4.33188 1.4067358 -6.603122 5.739414 14.547205 3.0347898 5.6806235 8.156565 4.1807704 -3.5029306 4.9379168 -3.3882048 -4.1826296 -1.425261 -2.5957716 -3.7429852 4.3441596 5.5195413 -6.3466935 6.9185834 3.1059532 0.2020818 1.4472959 0.5835453 2.5521712 10.591733 -8.581322 -1.7325883 -10.719487 0.43175662 -8.564018 -1.4548512 0.87467337 11.719619 -6.391995 -6.826315 -2.6419866 7.006688 1.5611196 -5.4429846 2.6048396 6.624316 4.0852137 3.9137766 -2.5024574 -0.5661766 -3.1076846 5.556904 -3.2530038 2.3097918 1.0562316 -2.08684 -9.828208 1.3876381 2.6099403 2.5287611 -7.2025957 -7.196047 -2.1635623 -2.6369245 -0.34094056 -4.3030944 -1.0806125 8.498414 -5.6387153 -9.471648 -8.652703 1.0890982 6.2013826 -4.181826 5.2569532 3.5903304 5.5953984 8.683738 8.210952 -4.6497912 -8.153319 -2.577204 7.7526193 -11.033697 13.809839 14.320473 0.5787193 3.1268053 14.408951 -1.5807269 -10.350228 6.825185 9.212979 -0.08362458 -3.461384 -7.399814 13.756417 2.3914325 -2.3005252 -1.6111181 6.7542706 13.030043 16.337975 -12.832326 -0.6761135 6.412588 -8.37821 2.7166538 5.184702 -0.0068174563 -13.241723 0.78044254 1.2895639 -0.8749961 8.281959 3.3709035 6.3309827 -5.6071978 -11.547693 4.2061615 -3.0595677 -10.570143 4.4593067 -14.414972 13.736158 6.007324 -7.6493917 1.0970026 -5.617786 4.333567 4.592869 -2.5033362 3.9109325 -7.2290154 14.000885 6.387707 -10.237541 -15.852481 15.063886 -0.8748771 -5.776989 3.6493814 7.7075233 1.4814276 -10.529296 4.055748 3.7583153 7.7869716 15.994185 10.214396 -1.0001159 -6.59419 -11.170545 1.275215 5.2106633 4.107684 2.7664285 -4.540164 -5.8583894 -8.428328 5.5966935 6.513631 -1.0798333 -2.8310802 5.8020706 2.2907948 9.295705 5.98877 -2.1145616 5.827876 0.6470934 -1.6858041 9.044075 3.417746 -12.225554 0.93547285 3.840155 0.81446475 3.3801112 1.3878579 -7.4427032 0.25571626 -16.680616 1.552392 0.8216772 -0.86891174 -6.6182914 5.2417145 -0.5046431 8.989281 -7.560452 -4.640087 3.7778897 0.46510956 6.2128963 -1.3007289 -0.44035417 1.8777838 9.097744 -3.5088773 -3.9006188 -4.8692813 3.8492825 -6.694272 0.731312 1.3146967 -9.685913 6.8008704 10.30723 7.559758 2.5403316 4.697925 -6.648896 0.06831753 12.468798 -11.082458 4.755372 -5.332208 2.9820883 -7.2578564 -3.190726 -0.8824402 -0.5972755 1.7830176 5.504881 4.4590063 11.874214 -4.3012795 -1.316751 0.48541957 7.949991 16.11159 16.49687 -2.6595368 5.7021756 4.81991 -5.839963 -5.1110296 -9.067549 -5.1959014 -9.195158 3.37776 10.301238 -0.18511146 1.4662164 -0.2103829 7.618711 -1.9416859 18.392075 4.8792233 9.632802 -6.876616 -0.099012 -8.436914 0.04647912 1.971821 11.298059 4.293896	GammaGluCys(IAN)Glu(2-) is a peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu; major species at pH 7.3. It is a conjugate base of a gammaGluCys(IAN)Glu.
51041752	1.3624076 6.4893417 -4.85865 -4.181168 -4.8597503 -7.946032 -8.336816 0.092574835 2.3336546 3.6501179 11.617231 -10.006082 1.882411 15.855678 5.662366 -1.364714 10.233716 0.26645106 -16.409555 6.3773794 -0.7236315 -11.0375595 -2.6471088 -3.6306374 -4.2197666 -3.0981545 0.54804784 14.289787 -2.2380474 -5.629987 1.5254614 -2.9915113 2.7964282 7.376145 6.861159 5.9430494 0.35414806 3.8369932 0.09112594 -1.3843004 -1.522307 3.2349024 3.0610838 -8.932974 1.5668899 -4.3313575 5.1108017 -5.517698 1.3329815 5.339255 8.87597 -3.5059705 3.8634655 5.105781 -0.31495842 4.24539 -6.06646 -1.2699085 -2.392745 -2.3992004 0.7008647 -5.0432377 -5.338129 6.683245 -1.5699651 -1.4236468 4.561445 6.273291 0.42238396 1.9484922 2.592969 -0.26185593 -4.9732084 -0.5263706 -0.3035156 -4.4849186 -10.378289 14.202277 10.112321 10.317789 -1.6899153 -4.634916 0.36884594 6.183292 0.6463697 -4.360737 -1.2416553 -4.7436748 15.39069 -6.4301414 -2.1525939 -3.0550084 0.7044234 0.12328324 -2.4955077 4.7076583 3.153798 2.8382094 -4.776886 -1.0458021 2.5950103 -12.690402 -11.113212 -3.603171 5.7823434 3.8821123 -1.7048022 -8.030742 0.38129735 1.894141 -5.687731 -0.22830863 -3.4108782 -3.1108282 8.251104 -2.7906926 -1.7210443 -0.10834124 3.780238 7.905459 4.9694047 -0.5598129 -3.27932 -2.51091 8.077127 -12.121687 10.510436 4.7889895 -5.4184256 5.7109394 3.8366327 1.3870394 -10.770139 1.7299517 13.207412 5.201073 1.9842796 -0.38754767 7.7202 11.404205 -3.1840532 -0.8260895 -4.9143915 3.299458 7.700618 -9.794867 -5.3062983 3.0098217 -5.879005 -2.2090693 2.5948756 -2.5306354 -15.434124 4.781436 0.067431845 0.0037773997 6.0447583 3.7293367 2.6727273 -7.040407 -6.032609 4.132495 -2.2482839 -3.7422185 4.242677 -3.4723427 12.843955 7.6094055 -6.463876 -4.4841166 0.9348726 7.3755345 5.4099956 -0.06498472 -2.4326599 -1.5624744 5.2237167 5.807934 -2.3144841 3.5452774 1.8257384 -0.21523419 -12.131806 -5.2595677 2.6269782 -2.390829 -10.282106 5.513135 0.63553005 3.1938295 5.266937 3.9840052 2.9645212 -2.2250946 -1.7780815 -0.3372398 7.9133797 -4.1550884 1.0429184 1.1262579 1.1035696 -5.0896053 1.5711666 5.887944 0.9997563 1.4170989 2.5131745 -4.0519385 6.572799 3.6329725 -0.6339089 5.270678 1.1127814 -3.7944264 3.7342944 0.6561466 -0.87428766 1.3709253 0.1498416 -0.5925989 3.474678 -5.2545133 -4.9553127 1.0329465 -5.509055 -3.7057638 5.621624 -2.08065 2.6763284 -3.1445687 6.1728387 8.4486475 4.335611 -4.5574408 -0.19660011 0.8738186 -2.3107512 -0.8221247 -2.7289586 -6.3348694 -3.3354893 -4.6974616 -6.33411 0.9227207 -0.50810075 -3.2048306 2.306034 1.9260864 -3.3018503 -1.1043595 1.5103787 5.233959 0.882925 0.22389114 -2.509537 -0.2538894 3.5170007 -2.7026958 2.4131062 -4.5903225 -1.4842783 -5.930233 -5.958973 2.5019426 -6.8270288 -0.03609339 1.5598714 1.7499964 1.128652 1.8297896 3.6973178 -4.265148 -0.075922474 11.513671 6.146091 -2.7968845 3.032119 7.228823 0.72066534 -4.043212 -14.330524 -2.7617579 -5.195305 8.403663 4.95001 -4.5736027 -1.3306862 1.1126289 6.9818873 2.8062239 2.0112245 1.9480426 9.392366 -0.7515926 -0.012091402 -8.36743 3.711271 -1.2832676 1.3040085 7.1793327	Comazaphilone C is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. Isolated from Penicillium commune, it exhibits antibacterial activity. It has a role as an antibacterial agent and a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of catechols and a member of isochromenes.
6276412	1.7119755 2.0789344 0.45390043 -2.9780536 -2.4579167 -4.463813 -2.3155625 1.1513969 -2.456875 2.5235367 5.3317018 -2.4998984 3.3928208 -0.19778189 0.8763021 -1.8407258 2.5955758 0.038381163 -4.8551903 2.442569 -0.67066216 -2.9031248 -0.27821064 -4.665649 -3.1674583 0.6037749 3.4253526 6.16993 -2.563751 -3.2896404 -1.65591 -0.9432362 -0.046589322 2.7324553 4.689184 3.0367794 1.492367 1.9962652 1.4570451 2.7618656 0.38913044 0.16242038 -0.499665 -1.1507231 -1.8969818 1.4008965 -0.3134468 -0.94703424 -1.7781023 0.105847195 2.972008 1.0103058 -0.30272672 1.7693769 0.49924716 0.46586785 -1.767006 2.0249696 1.0647254 -1.2059206 0.7257811 -0.79099786 0.46194032 2.8003664 -2.2013087 1.5446719 1.8173412 1.6568328 2.9164357 -2.3306468 3.322052 2.1497874 -3.8293397 -0.40577924 -2.1673827 -1.1920133 -5.0265093 2.429866 2.4850492 3.4421551 -2.5303385 -1.8228288 -0.5729422 3.3688889 1.313795 -1.9770328 -4.310795 -0.20171191 2.2813034 -0.66397226 -0.21612106 -0.219384 1.7393622 1.9805106 -0.9622627 -0.6344855 0.20469235 -2.160117 -2.558155 0.2575095 2.2135365 -1.3353883 -2.4208462 -1.8197405 -0.38754734 1.1866457 -1.2252562 -0.7068284 0.89676726 1.0122483 -0.47662464 -0.80376476 -4.3362923 -3.0318375 1.2780252 -0.7170832 -2.1834242 4.1538334 1.2022804 3.4963953 2.6794384 -1.498388 2.2922359 -1.5209689 1.7591255 -3.738872 3.4606245 3.4555955 -2.6543171 1.2380457 0.59367704 -2.190604 -4.1473303 1.7085025 2.3967218 -0.4913357 0.37136742 -1.4752904 5.2969975 2.3020737 1.00066 0.75764847 0.16230568 1.8311037 2.4866583 -6.960215 -2.7945268 2.5701807 -0.6495068 -0.80173314 -1.3914835 -0.6831024 -2.38458 0.9606823 1.7386369 -0.5308005 0.16443124 2.173001 3.6865888 -2.272743 -3.729287 2.3398924 1.8586029 -1.6341677 1.5230057 -1.1049917 2.8420222 4.166616 -1.9143728 -0.516385 -0.6906024 4.411894 0.28191805 1.5787857 -1.3603296 0.38893107 3.810129 1.4247763 -1.1338419 -1.2669724 1.8042673 -2.757978 -4.533958 -0.35129288 1.5774202 0.30686253 -3.7902422 0.07990701 -1.0205609 0.6807195 3.0435412 3.0208714 2.3208401 -0.8541181 1.3371167 2.691958 5.671623 -0.84349746 1.9934582 0.9199466 -1.1359818 0.62945676 0.9738108 1.7079915 -1.2526659 -1.7976284 2.0480134 -1.7937046 2.6225967 -1.0415863 -0.4973594 1.8047426 2.4920173 -1.9663858 3.4164274 -1.063693 -0.6082535 -2.7480247 1.5515689 0.20935142 0.14776574 3.8414373 -3.580448 2.3697445 -2.5585494 2.812938 -1.4918785 1.8275244 -0.35850352 1.8758811 0.919431 1.8917726 -0.6729705 -1.2508446 -0.4761696 -1.79554 0.5339619 -2.3080263 -3.3803875 -2.3557856 -1.3395232 -0.10555112 -0.6595408 -0.6470337 0.39003092 0.40340218 -1.8108095 0.559449 -2.0077431 1.1105487 2.1470752 1.2897605 -1.1471637 1.2581989 -0.27310932 -1.6726472 3.49658 -1.1364034 -0.012922309 -1.9657488 0.5332485 -2.5734308 -1.5579909 -1.5086943 -1.5457652 2.0239897 4.600934 0.112888865 0.95952404 -1.8178872 -1.0502102 -0.7867646 1.4875091 2.550258 -1.5528055 2.175077 -0.53847265 1.4138913 -0.6022088 -0.6008728 -4.3345604 3.9086688 -0.015093564 0.39066577 -0.7016173 1.1111834 0.2957514 -0.3800265 1.1923317 2.2613018 1.7765585 -0.3535369 -0.28198868 -0.5430762 -1.0049368 -0.9889468 0.32560563 0.13233872 2.272153 2.0882092	(2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid is a muconic semialdehyde that is hexa-2,4-dienoic acid substituted at positions 4 and 6 by hydroxy and oxo groups respectively (the 2E,4Z-isomer). It is a muconic semialdehyde and a 3-oxo aldehyde. It is a conjugate acid of a (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoate.
91695386	1.4914516 2.8630862 0.49600798 -3.4651701 -2.1952183 -3.8009539 -2.611816 0.8537145 -0.8224757 1.9609177 3.2132745 -2.5019054 1.4637349 -0.28781345 -0.9370258 -1.4633584 0.7948765 -0.004599184 -5.110653 0.564183 -1.6817963 -1.9233445 -0.503736 -2.9319541 -2.6445994 -1.5020398 0.40500376 5.427239 -2.5176435 -3.364623 0.4264389 -2.7408319 -2.669366 2.0498 3.565496 2.0122507 -1.26999 3.3151095 0.310033 1.8424281 -0.69935393 1.7471473 -0.6749322 -3.413108 -2.6871815 -1.130035 -0.13749132 1.8632344 0.262363 3.8060048 3.594313 0.33328515 1.1360672 2.6071908 2.1110158 -1.1171067 0.9307691 -0.4335408 -1.6257569 -1.2836756 -1.0458312 -3.4553204 1.2730895 5.188145 -1.2292126 2.0468216 2.8239288 -0.53097206 2.5173652 1.2906656 -0.073552 1.7246395 -4.424993 0.7027341 -1.4311543 -0.5865953 -4.444399 3.5811808 1.211936 2.815961 -2.8546011 0.055158846 -1.3347343 3.041878 1.8415082 -1.5531881 1.4196413 1.82057 6.687284 -2.0563517 -0.41644087 0.4721647 0.44903156 1.4736058 -0.37178296 1.990395 2.6831508 0.33355454 1.3968505 0.21163195 1.764135 -0.74330044 -1.9138451 -1.4057801 -3.7182047 -0.29591942 -1.1592276 -1.8901298 -1.1593326 3.6224542 -0.78705513 -2.2588823 -4.447259 -0.52816236 0.99710804 0.6250114 -0.4582098 2.9964607 1.4118993 2.6803768 2.3412457 0.06970361 -1.0650699 -0.40499294 1.263592 -5.7874947 4.756723 5.012608 1.4242164 3.2534168 4.6294403 -0.49513382 -4.2651124 4.1902156 3.796911 1.2876151 -0.09690422 2.5279474 6.7263565 2.2443638 -2.6157632 -0.64619654 -3.3347096 0.90349203 4.286026 -8.432784 -1.1727481 3.1673827 -2.412183 0.8212769 -0.2668416 0.5589576 -4.2499237 1.3886242 0.86575544 -0.06332271 3.1017718 4.2009363 6.073132 -1.8731544 -6.014582 0.76149577 -2.1196818 -4.243385 0.5325153 -1.1121776 5.4718175 4.141596 -4.9350514 2.0417285 2.8189826 5.4486346 0.018819995 2.3830965 -1.9982518 -1.5585786 5.702636 5.1404896 -4.02847 -4.8653164 1.2432196 0.59616786 -3.4511497 1.122467 1.9522318 1.0179076 -1.5823727 2.5607483 0.15880986 2.3588848 1.5819182 5.0944467 1.2621137 -0.95350206 1.6296878 -1.7330899 3.1354253 2.386813 0.34759834 1.1764989 -2.9201162 -0.6125995 0.88518155 3.9323494 -0.48894137 -0.2884481 1.4245257 1.3066574 1.0868613 2.5195994 -1.0615526 -1.7784282 0.864459 -2.3975644 0.34378752 2.0511634 -1.3047514 -1.5412762 3.7179968 1.4838125 -0.9489342 2.429476 -3.8051019 2.6782284 -5.9585185 1.4630603 -1.4434575 2.4806805 -2.0649402 1.6367776 2.3551812 1.9067832 -1.5286355 -3.5232196 2.1180797 1.7513661 4.012481 -1.0261731 -2.934547 -1.8902286 -0.32082808 2.6843538 1.8491666 -0.6919316 1.0088146 -0.35449514 0.47815636 0.5097181 -1.1984631 0.453924 1.9861174 0.47214395 -0.48040974 -1.3826951 -0.21392684 -1.6547018 0.5345654 -1.2024763 -0.014841668 0.20973241 1.5259459 -1.8457896 -0.5961083 -2.1516156 1.9164848 0.9413414 -0.5640842 0.2793462 1.8475121 -1.778642 -0.18058835 -1.9955212 1.4534822 1.7425821 3.448093 2.1583161 -1.3145992 -1.4979292 2.1245213 0.54831505 -3.0127587 0.6092622 -1.2223967 1.4218693 3.3019464 0.71555257 1.3951194 -1.9255943 2.538046 1.4933323 5.5036893 1.1847911 4.719354 -2.6494553 0.85556483 -4.7601624 -0.5794957 -0.027463265 1.1044973 2.8326104	2-methylbutyl 2-acetyloxyacetate is an acetate ester obtained by the formal condensation of the carboy group of (acetyloxy)acetic acid with 2-methylbutanol. It has a role as a metabolite.
44140618	-1.206957 7.8986187 -7.22909 -6.8739653 -2.0260532 -8.415107 -11.503195 7.7490954 -3.039129 4.1064005 14.2042265 -15.20434 1.7478367 18.919926 10.940084 -7.2397003 10.542257 1.9308681 -16.744398 7.590509 -7.172374 -12.392296 -3.8031871 -9.133444 1.4870327 1.6381618 -3.4817693 18.012596 -5.112081 -16.624018 -1.067783 -5.887989 5.670914 9.939261 2.0142405 10.755564 2.3006504 5.8620462 -0.9733164 -1.3422847 -5.00871 5.177984 9.147482 -15.282485 1.0304797 -4.278423 14.992778 -10.502023 0.6180127 5.2586365 14.309961 -7.2529073 10.269398 10.423839 -1.3371627 4.0632534 -9.810754 -7.6994915 -8.497081 -0.39696813 3.2655315 -2.7971022 -6.543988 5.3151326 -5.149837 1.6834561 2.750801 6.0061398 -7.943642 6.2467055 3.238244 0.051554665 -7.0358944 -4.6588197 -3.963315 -4.8255296 -9.431491 13.218993 19.230278 19.01301 5.510828 -5.3511615 1.6489446 7.1526523 -0.6357287 -2.669413 -0.12765682 -7.6817245 18.130066 -6.8177323 -4.6431856 -7.8195534 -2.6374328 0.05164915 1.9846761 7.194429 3.8212419 3.284235 -13.955959 0.8101016 -2.4717422 -17.257565 -11.872246 -0.33918133 6.95603 3.59771 -0.07241895 -13.034541 0.70661616 8.329264 -6.2555494 -2.4299953 -8.997357 -7.814534 12.350673 -4.204238 6.912136 -0.64144343 3.5087323 16.750805 7.086023 -5.6982007 -4.499279 0.41918042 17.239645 -16.424084 15.9273615 8.630152 0.25587857 6.781309 10.452506 -0.61452115 -18.458931 3.2533665 15.457858 11.726492 -2.9847143 -6.2860975 8.618474 16.927355 -6.737556 -1.3975486 -3.666213 2.5599823 15.006802 -16.876053 -9.356341 4.236825 -11.759492 0.4218358 12.300922 -12.436989 -25.13286 3.059804 -0.19353452 -5.212991 6.621183 0.77584106 -0.32467481 -13.778102 -0.8419496 0.5463267 -9.669853 -4.8523903 9.572542 -5.62482 19.667177 8.976449 -10.832169 -7.7062054 0.8809142 1.9134392 11.172801 -0.6478556 3.8654387 -7.919718 5.791502 5.8357134 -6.515815 3.8613536 11.626641 1.7142346 -13.125428 -8.402979 4.9507565 -2.4284582 -23.546719 14.803933 -3.0665157 3.1050625 16.345425 -2.178365 -2.223399 -0.9522609 -7.4858904 -9.581847 7.9007206 -4.4041543 0.7508189 -0.58321124 3.9800386 -18.756992 2.209068 7.4716177 -1.8852586 4.969877 3.7741852 -8.105652 12.020009 4.2009683 -3.8763328 17.77598 5.1280937 -0.4616853 12.261055 1.2373658 -4.3457 5.7680664 -2.3479464 -2.8715804 9.804119 -17.304192 -16.660982 -6.8612967 -12.03224 -0.8213902 14.460064 -10.163027 7.1384983 -6.59049 6.181221 20.526108 7.7406077 -11.60619 -0.55512565 0.29004502 -2.939038 -0.48366365 0.43369246 -5.56911 0.36885417 -11.540055 -13.0118885 4.406057 -5.8640747 -9.069391 13.683498 5.3597527 -12.554797 -1.2774347 5.592341 16.522602 11.344954 -2.6460264 -8.213675 -0.24179195 9.408004 -1.871624 3.3847697 -19.344893 0.09753479 -6.891265 -14.289259 4.984138 -15.511049 -1.4064391 -0.58105236 3.7416186 2.7249517 4.8908987 5.8136005 -6.5261254 3.0688822 25.50274 18.007967 -13.938809 7.503434 17.643389 -0.45409763 -2.8791137 -21.582825 -12.324683 -8.26034 16.534964 9.94767 -6.9392433 1.1607648 1.746523 12.034296 2.5603883 6.8257413 4.323209 16.16766 -6.6721783 3.717516 -13.246835 6.097366 3.7927344 3.4843507 11.883131	CellTracker red CMTPX 6-isomer is the 6-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system. It has a role as a fluorochrome.
17756765	2.9120543 10.795989 -5.908412 -20.997835 -9.838784 -12.522996 -9.6310425 11.242676 -5.8796043 21.075918 16.034534 -14.291858 12.929868 10.728255 10.116537 -16.05138 13.75 0.9200736 -37.239082 -10.597784 -0.12941515 -17.128082 -14.44435 -24.042316 -13.846375 -1.4575721 6.481061 42.277637 -11.958236 -16.870173 -1.9953191 -0.55395734 8.031094 9.202226 30.268639 10.161213 -2.9485343 15.061647 -0.16919003 -1.0552093 9.032198 -7.243824 -0.46469578 -17.394258 -22.084215 8.136374 0.33685857 5.8878093 -4.7720556 18.15559 20.389496 -11.096101 23.284098 21.760561 17.530205 -7.7295203 -9.13492 -3.9078727 -5.1035976 -18.064854 13.497439 -19.027733 3.2562208 30.786188 -12.159844 8.479209 8.208952 -7.264522 20.431501 -2.7504895 12.329359 12.362985 -31.307579 7.379819 -7.005654 0.97545636 -21.049894 11.301147 11.160457 -10.946737 -18.944088 -1.8019501 -8.255243 11.922212 5.0504208 -1.0861411 6.652071 -5.774635 20.484118 -8.560437 -3.3618746 8.327768 23.03798 3.6887925 -3.1364522 -2.1339767 17.007055 -0.41934323 10.5918455 -4.6581507 12.501331 -1.4290854 -22.112444 -11.121009 -7.850476 12.416896 -1.7265301 -4.7777047 14.948971 13.838097 -11.989982 7.996659 -26.463305 -4.0122294 -0.89232695 -13.341528 -12.899595 10.142373 17.922388 31.642084 25.293486 4.643471 15.662409 9.612555 6.446126 -43.5264 27.261423 25.487186 -9.502339 24.134342 15.0819235 -4.7778754 -26.228504 19.14385 29.800957 -5.4345727 0.8534288 7.5623155 48.31694 26.335997 -18.289814 0.51789755 -2.3521879 18.30213 20.41235 -57.80596 -9.451353 15.416719 -39.364483 6.104274 -10.387316 -0.027294874 -38.947163 16.82137 8.992759 -2.0450149 21.526136 33.53443 44.681084 -17.773396 -40.894535 9.278702 -10.235493 -22.598719 8.981559 -3.54821 13.332274 27.71651 -20.20269 5.427529 13.449447 28.581877 -0.6725298 8.061132 -15.548199 -8.231676 32.669125 24.079226 -15.083927 -15.023559 -3.6349752 1.3514489 -22.1114 -3.0353732 23.769873 7.673587 -8.415991 -2.461311 2.5437064 5.135473 3.3426092 33.661526 11.7907095 -8.326476 2.3296235 7.3863764 17.91819 2.3114913 5.800241 11.845994 -3.9290526 0.71762645 14.944216 17.073093 0.044164296 -6.160748 6.19023 -9.546077 7.462852 4.8133183 -15.200034 8.78228 -1.260216 -24.087942 9.2121 -3.405363 8.0217905 -2.3823843 22.13746 -7.240878 -1.3834168 20.992714 -18.261805 14.594377 -33.00429 11.562734 -13.441562 6.4817133 -0.12941508 8.035704 3.449671 6.9267335 -10.943026 -13.455289 8.10392 5.1027 14.060757 -13.445292 -14.840671 -21.705696 -5.3666325 8.437675 -0.35738644 -9.561393 -2.4387546 9.595502 -0.5489038 -2.2153661 -9.402424 20.984413 8.91224 -1.7921436 0.09819278 5.8813667 6.473847 -4.040217 13.927878 -22.17972 -9.280832 -5.667197 -7.3656216 -27.341253 -10.63727 -0.48626578 3.5695708 15.369779 13.157136 9.798667 14.064426 -6.4618115 -12.530183 -5.836057 11.251356 6.2137823 5.915463 23.198608 -1.9956329 -1.2821119 12.213543 2.4287982 -24.486382 21.736439 -15.786786 -4.7507887 18.212227 -7.6432357 -5.5841994 -6.809337 29.049538 19.700306 21.441525 5.347139 18.844112 6.045592 0.31082356 -19.754034 5.049566 10.095947 8.180121 6.6140175	4-amino-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate is a polyprenyl glycosyl phosphate. It derives from a 4-amino-4-deoxy-alpha-L-arabinopyranose and an all-trans-undecaprenol. It is a tautomer of a 4-azaniumyl-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate.
40481312	2.5206745 6.574746 -2.8595257 -2.778073 -2.2559557 -1.5404783 -3.3064215 4.5970755 -2.7303073 2.8407328 2.036115 -8.839986 -1.7549403 3.8261998 -3.7520351 -1.5774684 4.049514 3.6630719 -6.9704275 2.4984717 -5.7174788 -2.5640454 -5.808102 -7.3730116 -3.8942473 4.6536093 1.8495687 9.510774 -4.6106772 -5.3684406 0.78323954 -2.2292302 0.8185673 7.1488576 6.948263 1.8709154 -2.2870965 4.9781938 -3.4657016 3.8840232 -3.689772 -1.7317076 4.2022195 -1.0875617 -7.9687343 -0.32872728 0.46164614 2.477233 -2.1008666 3.7073486 5.1323667 1.065731 1.8827085 3.8217776 -0.5962721 -0.3543729 1.8750826 0.510523 -1.017566 -2.0052347 1.9557493 -6.272802 0.971225 8.427084 0.36260322 -0.28669992 1.9870441 3.1720853 2.9617023 -1.2845371 -0.39651546 2.6758904 -2.5422652 -0.1362969 0.853733 -3.9212725 -1.1399366 9.487467 4.7978387 5.6337485 -4.97723 -5.682245 0.72032976 8.009487 3.3195553 -4.179314 3.977952 0.6389687 12.721629 -6.8013654 0.6459973 0.63840306 0.84038764 1.4041971 -3.2340202 5.3433266 -1.3637366 -1.521586 -1.3229947 3.5092454 0.8228891 -2.426932 -8.874628 -1.4489484 1.7046752 2.785554 -1.9298074 -0.9394514 -1.7043333 9.022536 -4.04957 0.40078476 -3.4542422 -1.0091865 5.918797 -3.406176 -0.0037159026 0.85761523 5.4790955 8.609431 2.7877758 2.5900562 -9.569923 -1.8286678 4.64264 -9.336658 9.931225 6.7428875 0.57331276 6.7009263 8.207759 -2.8837836 -8.773938 4.779328 10.374096 -1.0235589 5.1827154 2.9499583 9.685268 4.488859 -3.319432 -0.70693725 1.4143324 7.4935107 7.4246535 -6.471653 -6.0772543 10.524396 -4.002787 1.631617 0.9109637 0.2844624 -9.77127 1.6068168 -1.2034783 -0.5466291 8.402547 6.815528 8.424075 -3.2293963 -7.334038 1.0366908 -10.391661 -5.1294026 0.37491935 -4.8036814 10.454955 5.1477704 -3.008668 -0.22979766 -1.7855586 3.7059424 3.8624792 -2.8601866 -2.6992135 -1.9124749 5.1367626 7.38381 -7.079125 -3.49118 1.9081976 -0.71783864 -5.961554 0.8151015 6.7485113 0.0042189956 0.3792394 2.016677 3.379558 4.6896477 6.802943 9.223593 2.4882383 -2.7065804 -3.5505648 3.7781634 1.9545124 2.2908497 2.3362913 2.183953 -1.6426468 -2.5471692 3.3488328 6.7660336 2.851557 0.40382248 2.0187604 -2.4258354 0.67766243 4.2020445 2.3619683 0.15124142 2.0666385 -3.2922192 4.7778187 -0.40714288 -3.2298155 -4.655109 1.416344 -0.6200375 3.1127055 -3.1134856 -4.3049045 0.6991015 -10.573769 -3.3693528 -2.9352362 -1.0057411 -4.5394926 3.6596708 -2.9861953 -0.123793945 0.09354049 -1.411947 0.87925136 0.5937186 6.6349983 1.9535074 -0.69725424 -3.1514843 -1.5748549 -6.7750063 -4.3342624 0.28297067 0.67420304 -1.3222876 3.3081365 0.80303025 -4.1687136 2.0461543 9.498076 2.6007333 0.19284067 3.4582627 -2.3668234 2.8367767 6.7180653 -8.534126 -3.4639626 -4.5795574 -2.0363908 -3.6925893 -4.054319 -0.019575795 -2.3317883 -0.9716958 1.0656824 -3.7888958 7.013718 0.45246497 -1.2031041 -2.1344779 -1.2690964 4.60346 6.0671115 2.2720711 -3.1002994 -3.7224312 -1.4798017 -6.1467547 -8.72276 -3.7826905 -3.1410189 -0.63955444 6.4773436 -4.2086883 -4.522231 -1.3365887 8.095024 3.034564 3.514738 -1.1934893 9.891081 -1.5946755 1.217534 -8.688165 3.80016 -2.8078423 1.4975717 6.6557255	(3S,4R)-BW 245C is a 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3S,4R)-enantiomer of BW 245C. It is an enantiomer of a (3R,4S)-BW 245C.
73675	-1.2527782 6.5760994 -3.326009 -2.0842092 3.7297373 -6.277276 -10.29374 4.4344926 -4.968467 4.4518776 4.3753934 -6.2146387 1.5570698 8.6223135 2.0206382 -3.1281624 1.6444514 1.215224 -10.092678 5.4353538 -8.113583 -0.30102652 -2.6381364 -6.7628107 -2.0611029 -0.17241643 -2.060306 5.0885315 0.35831368 -5.5036545 -0.413445 0.6853845 3.5371299 4.2877817 -0.14752227 1.2115679 8.466913 2.8989975 0.7790632 -3.2615767 -4.311153 1.7031821 4.549834 -3.9246798 -5.8604245 -3.3888478 7.4165516 -5.4803433 -1.4625427 -0.58767456 7.263391 1.8595645 4.7086864 2.5103698 -3.6263108 0.275754 -2.081781 -8.082635 -4.9345264 -1.6383473 0.4701279 -0.7398875 0.81918585 2.7092228 -0.89850724 2.134662 -0.71299195 -2.2909503 -0.12912679 3.5716166 -3.0062299 2.5212 -0.47329387 0.9888287 -3.1885698 0.357067 -1.0149566 5.2874064 7.8175497 4.476176 5.3346376 -2.8989098 3.2767732 0.16332392 -1.9612124 -2.8658402 4.7893524 -0.44093353 9.454799 -3.408274 -4.592379 -10.682177 1.1785032 -2.4344447 0.40078646 1.5449847 0.8962418 -1.2897046 -7.0484543 1.2391168 -2.0816407 -2.3330324 -2.9964716 -2.6275961 2.330852 3.4665754 2.2165499 -1.5735403 0.27506703 6.3107247 -3.7780094 -2.8186507 -3.6977665 -5.326523 5.1257243 -3.7515852 3.9312966 3.0667534 1.6472754 5.2058053 2.8518395 -4.601525 -7.5624943 0.21787786 6.2826214 -5.289885 6.796813 7.580147 3.1310713 3.0789018 6.524159 -0.44240236 -8.901656 1.6867328 8.163289 3.8495867 -1.5759777 -5.7352676 1.432347 2.0977983 0.9014269 3.7787561 4.6136584 4.0704412 9.15283 -9.480511 -3.2181466 4.344512 -8.536657 2.3972924 8.6167145 -7.477022 -9.074693 2.459776 -3.995492 -1.2405038 4.5478396 3.0164146 1.3411748 -6.8975315 2.1626055 -2.427896 -4.877678 -1.8134131 2.401206 -5.6052566 13.5915165 2.0223737 -2.7743497 -1.3180587 -0.5025166 -4.797998 10.125058 -1.3235903 7.9536734 -6.165894 4.773324 -4.609126 -5.102665 1.445942 9.639704 0.7451132 -2.8383307 -3.3422337 8.58086 1.2855359 -9.767132 2.1763144 -1.3975829 0.17323822 14.149199 -2.621282 -3.6258078 -5.5170083 -2.2229218 -4.202298 1.7229726 -1.60952 -0.6661039 0.35948104 4.69083 -7.397457 1.4729935 1.0827338 0.52459073 2.7449124 -0.20224476 -3.3716912 9.629096 4.113645 -0.8295802 9.370427 5.457025 5.6626344 7.8537216 4.529275 -3.6192458 5.340316 -3.2661734 -2.342557 5.3585258 -14.192184 -8.753432 -5.2959847 -8.609348 0.4623012 5.2098346 -2.8800936 4.09654 -3.4148636 2.7817256 12.028599 2.5307417 -3.2623227 -1.1607491 3.11324 -2.8934863 4.374592 1.9677981 -1.1630225 2.5507648 -5.905479 -5.712114 4.4659443 -1.415668 -3.288717 5.660662 0.8126421 -8.566632 0.199043 3.5087 7.3867826 9.590309 -0.6660873 -5.8562155 1.1151618 3.0042136 -5.6026263 -0.5884589 -8.642197 -3.6621838 0.34463832 -5.097767 5.6376877 -6.97112 -4.26807 -3.2663753 -0.2928227 0.45645064 3.4291363 1.8523312 0.99936306 2.5722847 5.9533 13.9921465 -7.6468253 2.8280706 5.8834357 -1.8095107 -0.5939379 -5.0735884 -6.429025 -4.9153676 7.7787614 2.2210622 -2.1700432 2.3697593 -4.180513 0.6784437 -0.6442697 3.960444 2.7839255 7.778319 -3.9537919 2.9532337 -5.6974473 1.7914565 4.4166827 2.0647616 3.134191	Flusilazole is an organosilicon compound that is dimethylsilane in which the hydrogens attached to the silicon are replaced by p-fluorophenyl groups and a hydrogen attached to one of the methyl groups is replaced by a 1H-1,2,4-triazol-1-yl group. It is a broad-sepctrum fungicide used to protect a variety of crops. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of monofluorobenzenes, a member of triazoles, an organosilicon compound, a conazole fungicide and a triazole fungicide.
71581260	11.985418 27.597137 8.029328 -13.002823 4.429902 -27.72957 -11.493085 15.309881 -6.999561 21.539171 32.11163 -18.78501 3.730324 9.669274 8.3544445 -13.906504 10.95693 6.901761 -41.47634 13.788999 -20.091185 -17.284288 -16.401522 -24.139603 -22.314697 13.597779 5.917002 28.491978 -12.676138 -20.109531 -0.83495975 -8.841691 -2.9318798 18.273212 33.93409 15.766528 4.028453 27.900589 -0.23869285 10.738692 -9.964828 -12.435318 -6.416313 -9.244426 -25.129908 4.737773 8.148145 1.252719 -7.825219 11.16296 31.549412 5.803945 21.875338 16.469448 20.756409 -12.143853 0.34777865 -0.70759875 -8.608467 -16.17242 6.412851 -21.734875 6.522191 25.573898 1.4310725 0.32129708 9.743868 1.32234 10.321609 -11.478291 5.574029 3.5539367 -22.02047 8.239242 -2.483604 7.0588875 -20.654228 16.548481 11.134542 7.926895 -11.661008 -8.711276 2.2808726 19.783278 5.088948 -2.5267417 10.122046 6.8809586 26.382982 -18.54759 -1.2326955 2.7864916 16.18884 -1.5173305 -11.02251 -1.0532085 13.303865 -0.0070898477 7.375898 8.661419 14.025869 9.710325 -15.747552 -1.7080836 -12.204556 3.8949249 0.63265896 -0.88895464 13.860155 29.002714 -23.02449 -2.9709337 -23.936527 -8.465552 13.693997 3.8995342 -12.881918 8.777297 21.25523 22.076508 35.34345 -3.127559 -18.572168 1.0142344 23.44065 -44.409756 37.599205 30.496328 -7.893337 32.799316 23.101656 -10.212798 -20.836006 19.88199 32.4064 -3.4336898 12.950472 -0.9768749 36.37214 19.722939 -3.0628488 -6.220925 8.579141 20.534195 34.869858 -37.57353 -8.149033 36.794693 -29.96794 0.4534825 13.100127 -1.1697029 -32.634743 3.5165322 -8.537189 6.461518 15.35656 28.85191 36.881165 -13.866701 -23.668068 9.915319 -20.754614 -15.506461 20.828896 -9.222328 26.155762 23.333733 -20.784859 5.2588043 6.3292003 18.965857 9.619439 -2.710356 2.1094859 -3.6937208 34.845726 11.254475 -6.1933928 -9.989739 1.4804642 3.668279 -10.611761 -4.02976 19.516943 2.2219005 -7.166322 -5.3538465 8.537271 7.3930936 15.157548 23.566643 3.1688747 -4.6617312 -3.8954494 11.468591 9.441371 1.0149331 4.1591907 2.0480394 -8.028633 -8.162916 13.075071 15.411061 7.67564 -2.4119267 3.496441 -9.685277 16.10631 8.657028 -2.7599535 6.331225 9.544269 -7.5055447 3.6336355 5.76067 -0.9540168 -1.6741736 18.693443 -5.490549 -7.093377 3.3150783 -15.732426 9.8761425 -33.988605 -3.9020898 -13.535114 -4.0673366 -4.4490204 4.1709127 4.793497 14.384002 -5.8806543 -12.908557 5.289164 2.3556077 29.518366 -8.344883 -11.006644 -11.655799 4.2599134 -2.1389165 0.9116487 -9.874549 11.107572 5.596309 0.39155555 -5.0829673 -7.557114 14.83923 23.531195 9.626055 4.634327 1.7650455 3.3683696 1.2558069 15.729398 -20.92859 -16.14286 -11.475136 4.979846 -12.512654 -7.6600227 -8.339142 9.336777 -2.0296628 13.669576 -1.2699516 19.700525 -8.504673 -6.793114 4.048988 13.133636 1.8197377 17.659513 20.139915 -0.9226402 -9.868458 10.807414 -2.5011663 -5.269963 1.0733652 -13.647885 3.665997 21.241018 2.3654523 1.3208194 -13.803342 14.897496 4.607825 20.297537 2.8477798 19.184713 -6.753159 9.93643 -15.847682 -0.18950981 10.336931 5.604854 8.507261	(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA.
49852325	4.3631735 16.756475 1.9385595 -4.5778837 2.6719959 -28.292984 -4.6577086 4.915877 9.555254 11.871654 8.098774 -12.34828 -11.001295 7.018103 5.5950375 -9.892452 5.1724286 -9.97611 -34.256565 13.465254 -10.821579 -20.518856 -19.891582 -2.5373423 -15.297602 6.1413736 -1.1165533 8.875082 -1.1588997 -11.907159 1.7897407 -2.4197354 0.73750734 12.532728 25.868074 -4.680315 -7.998105 15.224654 0.75439256 -1.2197933 -20.087067 4.7414923 -5.4516654 -5.4970655 -8.338983 0.61162215 -1.0168043 3.9453123 -7.6285057 19.71463 15.687216 -8.729333 13.471009 1.7977719 21.630697 1.4699365 -6.7259436 6.951293 -14.635349 -5.9177465 10.61532 -10.59167 3.87306 12.543797 -5.7272263 4.9039917 7.938986 7.2371416 -0.60364455 -7.0307217 0.7123242 7.920837 -21.47712 3.7483432 -1.5641035 -5.3809686 -20.036554 10.779319 0.06092544 11.196169 -11.961952 -10.579417 -11.531418 6.560129 2.7484937 -5.7845535 15.901562 4.5164366 12.500619 -0.08756298 -2.8582325 0.8705276 -3.6437018 0.06178786 -8.40156 -1.8240573 12.8508215 0.5279904 3.8794975 -3.516718 18.826956 -0.23801261 -18.90919 -1.2488867 9.712614 -0.43576577 4.289372 -4.691399 2.4619493 7.516576 -12.614627 5.703071 4.005026 1.5083969 27.301327 -9.130127 2.1062343 -0.3757413 13.968579 9.887757 16.018093 0.5881754 -20.503654 0.6393509 5.750086 -25.945797 22.905186 13.150741 -8.660937 11.4218445 6.5891566 3.8572593 -13.549305 20.994398 26.02246 4.4113226 11.798423 -3.2051895 22.898088 13.98885 -4.8899407 -4.010629 2.787665 3.722978 23.639174 -11.684978 -6.385093 24.084034 -19.816305 2.7205899 11.500494 8.935593 -15.515809 -1.6859651 1.5460414 8.585023 26.284746 15.538002 20.735092 -6.138418 -19.74663 3.1117284 -9.739492 -4.366069 8.93435 -8.007937 34.90342 9.136106 -19.242926 -3.453806 8.556794 18.224272 9.664565 -3.272879 -4.4041967 -3.8366222 15.569305 13.801428 1.2421538 -9.764271 -13.820218 3.4484572 -13.479748 -6.4956975 2.3598118 -6.694938 2.8581612 -8.886186 10.04851 0.96603715 11.778076 15.224254 0.69878215 8.611365 -5.9332175 6.224356 7.796267 -0.39977252 -0.40453717 2.5930295 -5.3819814 -6.6229515 9.89418 21.545792 7.564008 -0.58417743 0.9673429 9.624821 8.048245 17.991688 -0.36820933 -1.7280632 -9.356991 -8.386989 -6.5315294 7.84359 0.31120104 5.7416716 12.1859 -2.7343597 -4.412168 -11.264813 -1.3374103 11.997892 -6.958163 -13.87265 -11.881912 -4.941613 0.4163227 6.577964 -4.273932 4.8530064 -1.1560695 3.2198176 0.072603256 3.167567 17.24633 -6.3747983 -9.014759 -7.428707 0.8423143 3.1595297 -2.4935555 -2.5976708 10.058779 -2.3439765 -1.6779771 -3.4354076 2.300894 -4.519011 5.194235 -0.9899082 -7.412201 13.842226 10.074459 16.633204 -1.1857325 -21.749725 -2.9110503 4.745558 -6.6576247 -5.3001924 3.823554 -5.456682 9.042228 -4.3397717 4.498165 8.571377 11.161665 -2.3816864 -2.6239889 3.1584635 6.451588 -3.8102822 18.008858 12.007118 2.92113 -10.03282 5.6466007 9.100009 7.1137004 -13.691795 -4.156579 -1.5352348 12.985681 -15.315281 -5.2734604 -7.220068 9.274671 -0.23552564 9.928633 -7.7632494 17.883852 -3.667073 2.731294 -18.888046 -4.8110733 0.18585257 12.301718 10.359966	Dihydrostreptomycin 3'alpha,6-bisphosphate(1-) is an organophosphate oxoanion that is the conjugate base of dihydrostreptomycin 3'alpha,6-bisphosphate arising from deprotonation of the phosphate OH groups and protonation of the guanidino and secondary amino groups; major species at pH 7.3. It is a conjugate base of a dihydrostreptomycin 3'alpha,6-bisphosphate.
45266571	7.422857 19.780073 7.0112863 -8.6740675 4.948636 -25.300676 -4.000426 15.017571 6.150397 12.794463 16.627995 -13.743296 -2.8082507 7.360592 5.344204 -10.027906 4.8218217 -2.1997375 -30.618484 12.900806 -22.237244 -18.308 -19.137436 -15.342346 -16.935596 6.37231 4.420985 16.399961 -7.613998 -15.139565 -0.6212349 -2.9688475 1.1674361 15.435973 19.47166 8.001469 3.3131015 17.53982 -0.57540405 4.8839836 -13.529101 0.0041924864 -3.7398071 -8.071049 -16.148752 1.1828996 8.482991 0.5987767 -4.1121216 8.524924 22.312498 -1.8419836 12.771978 9.546801 18.135162 -4.888616 3.530792 -1.3890507 -9.472416 -11.726542 5.3565407 -11.453676 9.808511 12.601559 -4.0742517 -0.23224837 9.052764 2.3806512 4.420635 2.372099 -0.38206804 8.502424 -19.312 5.784731 -2.7207844 1.3127702 -19.07833 6.964742 5.590302 6.4414597 -8.445584 -10.334787 -2.3208282 7.295489 2.9970229 -3.2825356 12.900544 9.095755 16.144836 -7.527901 -4.3042207 -1.7205174 4.1899405 3.3713033 -7.9474044 2.1498432 14.598604 -0.48365915 4.0674047 2.6678529 9.31802 7.8387423 -10.294488 -1.568686 -2.0436785 -4.7105913 -0.6384244 -1.6652306 6.594591 20.50528 -18.201504 -6.4907055 -10.918806 -2.2914886 16.253546 -0.62637204 -2.932893 0.24343455 13.74344 12.358933 18.21444 -2.5317075 -25.32905 -0.6071096 11.029915 -21.79502 28.614206 15.796442 -1.8923393 18.835238 12.437756 1.0091755 -17.688278 18.450666 24.167004 2.457597 7.5040402 -0.30337298 26.85871 14.711038 -1.3470463 -6.3183846 3.721297 16.16405 26.823816 -21.938902 -4.1232986 25.683813 -20.917465 2.7899363 14.232641 1.4945445 -22.748945 1.350829 -4.194329 3.8042085 17.925531 19.611752 21.258392 -10.43878 -12.643034 2.1869657 -19.65456 -11.14134 7.6602426 -12.668876 27.717157 10.646983 -18.621887 -1.1547341 6.3198404 12.085577 11.070465 -7.072372 0.511697 -7.744636 23.19746 11.740705 0.8242572 -6.676537 1.406968 -0.71171 -7.282831 -2.3015003 10.856287 0.028406698 -2.2053692 -2.2694273 3.6602154 -0.041562885 14.797269 12.843432 2.2530797 -3.1739898 -7.6648445 3.822372 3.4345202 -3.714633 -3.4554584 -1.9890169 -8.739864 -10.447832 11.484928 18.55253 2.072949 4.1574726 3.3234777 -2.3010414 13.458257 14.21901 3.1023395 1.8367229 -1.6488049 4.752357 -1.636907 11.57962 -4.2570515 7.7919188 13.037793 0.08027973 -2.489632 -8.890913 -8.466677 7.7229695 -16.082554 -11.39209 -3.892985 0.942322 0.6593031 -1.7274951 -0.99620783 13.621551 -5.8675113 -6.1335196 2.79494 1.6112765 17.327969 -4.635789 -1.9199771 -4.798923 7.47962 0.4421671 -0.930804 -7.2971187 13.262235 -1.3648288 2.1274352 -5.9539647 -3.3965623 -1.739142 13.741145 7.9596863 5.8449087 -0.5846695 -2.5315945 7.6319995 3.9497297 -19.057653 -3.6320958 -2.2516289 -1.1466393 -7.629014 -1.8774308 -2.524856 6.955838 -3.6179943 5.687023 4.9104943 9.708207 -6.732774 0.86537904 6.1635203 13.517498 -0.7292128 23.80815 4.2712393 0.5241513 -13.441952 -0.20049447 3.4601507 2.7981534 -7.08351 -8.734594 0.96430135 14.194034 -9.613806 -1.0379286 -7.153957 7.993347 -5.1548085 17.500816 0.42828152 15.249988 -8.002007 2.7803874 -17.994116 -4.9087214 8.393746 6.363222 7.4975944	3-hydroxy-2-methylpropanoyl-CoA(4-) is tetraanion of 3-hydroxy-2-methylpropanoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 3-hydroxy-2-methylpropanoyl-CoA.
2519	-3.0851486 2.2297711 -2.8261302 -0.82007194 -0.96145064 -3.4818556 -3.3911064 4.194113 2.9075768 -0.2489234 2.8539321 -8.071803 -1.7238363 10.417483 0.028659273 -2.9446867 3.8474588 1.116683 -6.335973 3.3631206 -4.117232 1.2759849 -4.288314 -0.7296647 -1.8884238 -2.8451867 -0.5860541 3.2606623 -0.7103114 -4.8192644 1.8007151 -0.8045585 2.0412252 3.0798705 3.2240899 0.6976423 3.3443651 -0.7456044 -0.2534244 -1.707222 0.64925116 1.7790589 -1.2288964 -2.0442612 -4.756099 1.196028 3.8076031 -1.3921576 3.6524758 -1.8321695 3.9112735 -2.158181 0.80048305 2.7356565 -2.6892161 -2.1117144 -0.3848824 -4.6444106 -5.389098 -4.063193 0.7791616 -0.2686693 0.5617979 1.393774 -2.69753 0.08958736 -0.13915704 3.2685719 -0.80570555 2.959383 -0.6863119 -2.002186 -2.656069 -0.95805764 -1.4477618 -1.368763 -2.6305168 3.3682837 4.832844 4.4436464 0.41021097 -2.4131742 -0.17473453 5.1481085 -1.4475787 0.33048588 3.1785014 -0.023476839 4.2741528 -6.3096895 -2.846436 -1.9231747 2.9024618 -1.4453546 -2.6518955 4.079203 0.52126503 0.36947 -0.8767423 1.0031929 -1.7350678 -1.7665137 -3.877975 2.5703974 1.1511972 0.016460434 4.281259 -0.8609486 -3.4404638 4.5070715 -0.99924016 -0.7960522 -2.2941926 -4.108992 5.644962 -1.9180262 1.423482 1.9025799 5.0230575 3.1469035 1.9274942 -2.0352857 -4.2064853 2.2057762 2.70603 -2.0576801 7.3206096 3.2228482 0.58312714 4.020061 2.8783548 0.861859 -6.0689793 2.8694017 7.9095445 0.81418157 3.371129 -0.0014103968 3.4432886 6.2284555 0.9751622 -1.0911047 1.4585829 3.034094 6.214405 -0.35056165 -3.0136821 5.647142 -3.6084316 -1.666434 5.132484 -2.5612242 -10.051171 0.64479244 -3.077742 -3.161746 2.0581038 2.9035897 2.9393847 -3.1970768 -1.0169636 0.20745024 -8.857669 -1.5755265 1.3923826 -7.125279 8.497416 3.0112832 -2.7534819 -2.486191 0.5189976 -0.084237725 7.479394 -0.62822723 2.0427864 -2.2561421 0.80728465 1.175394 -0.53462565 2.5891042 3.6448913 -1.033432 0.22547892 -2.6703758 4.6697135 -4.5595555 -2.8500383 4.527916 -0.94260764 -0.2360366 7.557602 -1.1867166 -0.19270088 -1.5650573 -0.63648164 0.07312152 -2.5147257 -3.3064094 -0.62604505 1.9447854 5.0524855 -3.3581364 -0.43696362 -0.030757546 0.32661375 4.3415246 3.7066226 -4.979021 4.743882 1.3573462 1.665916 2.8286521 2.1015399 7.8150597 0.8761221 3.8064325 2.185822 3.3846269 -4.7296023 -0.7362131 1.3920573 -10.1807375 -3.3260524 -3.1853342 -3.5014033 -0.56281185 1.9260846 -4.5670915 -0.32259345 -3.8104696 -0.53522193 3.3649817 -0.68773973 -0.72170264 0.17916662 -0.6037326 0.13187516 -0.11988049 0.9637041 0.55471057 -0.2820366 -7.1576486 -5.1963806 -0.6634331 1.5470577 -0.08754989 2.7484086 0.9512893 -3.6289546 -1.1928928 4.808896 3.9480777 4.6666036 -0.4023952 -3.7795274 1.3869188 1.4522331 -3.3925323 0.34692073 -4.013011 0.36392522 -2.4532561 -4.6535363 1.9185083 -3.145595 0.6093491 -1.3237828 2.522324 0.2566794 2.3853478 4.1340604 -2.9511468 1.197372 4.5995336 5.9109607 -1.8132994 2.2507403 1.1834719 -3.4286933 -2.9641292 -3.9627013 0.37098292 -3.9046307 3.0693572 1.2604854 -1.1309181 -0.5069033 -0.54368174 -0.37403616 -0.6308962 1.7366327 -0.66094726 6.157813 -4.7854137 0.27449945 -3.9725006 -1.1468241 3.2902236 0.28130835 0.4546221	Caffeine is a trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee. It has a role as a central nervous system stimulant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an adenosine receptor antagonist, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, a ryanodine receptor agonist, a fungal metabolite, an adenosine A2A receptor antagonist, a psychotropic drug, a diuretic, a food additive, an adjuvant, a plant metabolite, an environmental contaminant, a xenobiotic, a human blood serum metabolite, a mouse metabolite and a mutagen. It is a purine alkaloid and a trimethylxanthine.
24778634	7.6194153 13.761489 4.8188777 -11.656158 4.3842506 -11.445757 -8.361161 7.6381063 -12.671458 10.4252825 20.766706 -13.522253 6.5278535 1.7954855 0.5086877 -9.016881 2.50037 11.678432 -23.949886 2.4347575 -6.5560102 -7.1443057 0.28247547 -19.102291 -10.815015 12.350735 0.24490148 21.624773 -11.562206 -14.187856 0.16756238 -11.379063 -6.421172 9.416509 20.98185 13.607464 -4.73335 26.242725 -1.5554271 11.6398535 -2.7237482 -16.068388 -5.1474376 -7.375483 -20.680967 3.824252 1.0608912 3.4930289 -3.0740297 7.488393 18.5071 6.6253185 14.826679 8.695581 11.122702 -14.540278 0.3390509 -1.6801285 -2.6859157 -9.224179 -0.6772544 -20.572504 2.5148337 24.391525 7.829595 3.8829844 2.7899463 -3.7941515 11.663944 -11.542268 2.6404948 -1.1227142 -11.423312 9.465622 -2.4106212 5.7947273 -9.678815 14.436205 6.1551976 7.158275 -10.237423 -0.8046127 1.5606041 15.741564 3.0998337 -0.87152976 6.0878725 5.895073 24.408287 -13.569612 2.1502113 8.928255 15.316525 -4.784761 -4.7572546 -0.06850891 6.881966 -0.37917733 10.42378 11.519466 10.999858 7.079482 -8.826651 -1.718396 -20.81971 8.750574 2.2479534 -3.4682436 9.423547 20.322418 -11.795752 4.206205 -21.590736 -5.6722097 4.30872 7.9812784 -9.760347 10.025221 12.723155 16.18053 27.250805 2.294565 -6.550029 0.54128325 13.218905 -39.770992 21.24239 27.679913 -1.6051644 20.653519 21.352978 -14.832033 -10.348948 8.786163 16.740444 -3.2919004 9.257127 3.7825828 26.898035 6.1267047 -10.3724375 1.8500168 1.9246761 8.404525 23.299435 -30.62703 -5.568121 23.965025 -17.774288 0.8418968 4.989316 -0.2858276 -20.803263 3.7513976 -8.604992 8.048998 6.502723 21.71695 31.875368 -5.1706867 -21.074244 10.304549 -10.421631 -13.55481 18.889124 -0.45387077 9.562634 21.190056 -10.648116 14.738055 10.496545 19.879309 -1.1296744 5.684008 -2.9940963 0.5470499 30.829308 8.426178 -17.705051 -19.132792 2.032829 5.3379817 -10.334978 -3.1590703 14.72991 7.010326 -7.743971 1.6085136 8.162432 14.363023 7.180237 27.368752 -0.7619183 -3.5053103 1.7886896 4.2910633 7.167818 11.863456 8.405774 4.952194 -10.825067 -0.76223 6.228801 4.208858 8.409537 -8.784058 1.7157369 -3.981275 4.4731927 2.1705375 -10.242913 -0.20798308 9.902537 -17.3839 0.2300357 -1.8538568 -4.8027 -4.953835 19.539238 -6.5516977 -7.796052 15.642566 -12.628934 7.5546246 -33.951237 3.9224958 -13.893007 -1.6089813 -8.661098 10.817681 8.900064 7.1600995 -7.197374 -13.1928215 6.1867146 1.8154514 24.21085 -3.7781363 -14.2474 -5.0239034 -2.4497478 -1.9943361 6.622844 -7.193356 5.199377 6.673335 0.17744061 -0.81415427 -5.79956 18.916697 12.188676 3.3395498 -0.1369678 1.4736136 5.7943726 -6.4619617 14.286493 -11.84679 -14.3314905 -10.374685 8.819569 -10.712489 -3.4815695 -11.036528 14.23659 1.0400233 5.842968 -10.469076 15.730628 -6.7754545 -10.73863 -4.1633863 5.5143476 3.9699783 3.7066512 25.49689 -4.8028083 -7.157282 14.9449215 -8.580842 -8.215784 1.882632 -9.7963085 0.062488087 16.30744 11.192134 6.2192283 -9.065019 11.581034 10.146246 15.8193445 6.2068043 12.646762 -4.2384124 11.967225 -10.657722 2.8845994 4.635893 5.697961 9.134991	1-tetradecanoyl-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:4 in which teh acyl groups specified at positions 1 and 2 are tetradecanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It is a phosphatidylcholine 34:4 and a tetradecanoate ester. It derives from an arachidonic acid.
129011069	7.056749 5.6526055 -2.165508 -1.6065959 -3.9528573 -4.8426814 -5.3160996 -1.2127972 1.767378 7.24745 6.6877584 -4.5586596 -1.69042 10.413708 0.84036744 1.2306614 11.932198 -1.1857507 -7.841647 6.111775 -5.5496545 -6.8110027 -8.174941 0.11805676 -8.766178 1.4268674 0.89475703 14.04984 -0.10695063 -4.206296 1.2547748 2.553617 -0.32185385 5.7368383 11.445389 -0.43556437 -0.596324 4.029164 -4.029193 -0.0013226364 -5.686721 1.7219108 10.912074 0.1183556 -0.21372834 -1.8627088 3.8802485 -2.8199959 -3.8608387 3.9241912 5.564236 -4.1815825 4.0096607 -1.8828876 1.23891 7.7331505 -0.6134237 6.164884 -2.1466568 0.6968297 5.8123655 -5.1195407 -3.2449818 9.180111 -3.9801958 -1.8939496 1.4481299 4.9657655 3.2706785 -4.6803904 -4.411865 2.7853663 -2.6415052 -0.812771 5.3232636 -5.6814737 -2.2628038 9.321312 4.2696805 4.67636 -3.8497138 -3.4253666 -0.67549473 7.8960567 2.0484142 -7.645272 3.5247633 -4.525275 10.692593 -5.6506863 5.3423014 -1.8595062 -4.091816 2.6029053 -3.6780765 4.3747945 -2.2436304 -0.41974938 -3.9744968 -1.6962274 0.91196126 -8.841322 -8.839375 0.6594033 7.0092077 4.2448134 -7.468224 -7.6485496 -5.843432 7.277293 -8.382472 2.4719253 7.397215 0.12830022 7.480261 -5.9620843 -0.46064866 -0.4604301 5.3036313 6.900874 2.261476 3.1725044 -3.8328004 -3.8215144 7.5840373 -9.816685 9.1560545 3.6067066 -4.871025 7.687849 2.2809637 2.111292 -9.094338 2.2248373 8.300418 2.0089288 7.253632 3.1191518 6.287705 7.2337265 -4.4414277 0.2290506 1.7250618 5.15413 -1.158403 -1.5024886 -5.956491 6.2734327 -3.4231334 -0.05572326 -2.9840138 -0.69637936 -4.6461997 1.3888807 4.7335987 -2.1253135 5.352148 2.5706556 5.1427884 -3.369206 -7.2179008 2.079658 -7.0747347 -2.8755338 -10.8485 -3.202421 7.9738655 1.2573022 -3.6992557 -3.62827 -1.9584403 3.0039272 1.6519798 0.15986359 -3.1247675 -1.7382395 -1.2886825 6.681594 -1.3823466 4.1659346 -2.5142658 5.313978 -7.0093646 0.2938687 5.1209188 -0.63218373 -0.08653744 -1.6744432 2.4809122 2.0876179 7.1171465 6.0594716 6.031997 -5.962575 1.5081587 3.2666447 6.4340196 -0.35816297 2.0649915 3.775739 4.009141 0.8504777 5.4860497 6.539248 6.449389 6.5797706 2.746133 -0.043554593 1.5016078 6.1550717 0.02235733 -1.1821824 -4.37298 -5.7323623 2.4296186 2.2186024 2.0242023 -5.5338902 -2.14626 1.0950935 4.8605056 -5.7333865 -3.2597332 0.3339116 3.1798995 -6.7139535 -3.281015 -0.64141095 -0.66438204 5.001281 -1.8999251 -2.6716657 5.4845724 0.8355355 0.9147235 3.5201936 2.4634352 1.1851808 -0.37709 -7.282537 -6.2329288 -3.9668043 -4.7696137 1.9485463 -5.560352 -0.9436897 -0.7653698 5.960291 -1.3524024 -4.331231 2.2967954 0.8630697 -1.3405435 3.7961543 0.18149467 7.035096 5.6908407 -4.171469 1.2679707 1.7794741 -6.5519366 1.6041902 -4.2478776 -0.5928471 -6.749896 -5.133395 1.3404874 -2.8742177 5.308827 0.12223528 -2.0612879 -1.076691 -4.515544 5.9982886 6.881601 -1.0805577 -1.6993496 -2.5352142 -2.950645 -7.0197487 -9.639442 -4.6058903 -0.09171158 1.4544003 -0.541312 -8.093498 -11.44482 -2.1608872 9.606485 4.5659137 0.7604904 -3.1348455 11.721271 1.095873 -3.3115861 -8.762779 1.6446872 -3.962467 1.804462 5.0323935	19-oxo-5alpha-dihydrotestosterone is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional oxo susbstituent at position 19. It has a role as a human urinary metabolite. It is a 3-oxo-5alpha-steroid, an androstanoid, a 17beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane.
151003	3.1588316 5.322382 -4.5470343 -4.410577 0.08804093 -8.519574 -6.0696163 2.3721771 -5.087079 4.69069 3.6767054 -10.066734 -0.7437804 -2.7102466 -2.8996916 -2.5771103 2.6639853 -0.23030649 -7.0987444 4.3779454 -4.221942 -0.36639988 -5.5273643 -6.142433 -1.714951 1.9838421 0.63992 5.892262 -4.9546866 -4.420745 0.31559992 1.4518445 0.51699674 5.529889 4.2462287 -0.57426476 -3.3297296 2.3396275 2.0233788 4.5093226 -5.175464 0.10444868 0.20125923 1.8273398 -6.8247733 -0.22648066 -1.2732415 -1.2355599 -3.4989107 2.2875133 2.3912034 0.84933573 -0.8485108 1.3837502 1.4597499 0.7391484 -0.6294971 -0.27453724 -2.959957 -2.9294853 1.9178221 -4.5887575 3.2702146 5.301684 -3.572423 3.5037937 1.9081789 3.3137906 -0.64925504 2.375901 2.4592245 3.569055 -6.7838025 -0.64971787 -1.9452261 -2.9410055 -2.2473972 2.766509 2.3495326 7.7815557 -6.5525684 -5.036928 -4.9088373 7.8862658 3.6542902 -5.277037 0.7384557 2.2667694 7.2076287 -1.9756317 -0.4968821 0.8779253 -3.5967455 3.9434137 -2.9335055 1.4979222 -2.0908763 -3.4434042 -1.6003387 2.1670852 3.1727943 -0.23205227 -5.528217 -1.3887379 1.7196438 -1.078793 -0.94206166 -1.7552656 -2.5317435 5.12438 -3.1219368 0.7189894 -2.873581 2.4366043 5.257898 -4.9924765 2.4790037 2.2476587 3.537306 5.4125166 0.9156916 -0.3074249 -4.198549 0.3785171 1.3202217 -5.0248294 8.167685 7.369761 1.180629 1.9002144 7.084084 0.06941678 -4.476436 6.400177 4.82595 -2.8577237 0.40274087 2.2961311 8.372066 0.87888265 -1.2689624 -2.1290724 3.7339244 3.6501417 7.0066795 -5.6539707 -4.8221493 8.733542 -5.3434153 1.5996218 2.1363423 0.45733964 -0.3825034 -0.33953655 -0.40035838 1.3239453 5.430475 4.97857 5.6350484 -1.2784127 -7.3775816 -1.2799748 -4.433345 -3.6999614 0.18741888 -6.280827 11.284467 3.7020094 -2.2285743 -1.6814178 -3.8925226 1.9598534 3.0503602 0.38594455 -0.0136007145 -1.984002 5.8833976 5.7386856 -7.4838257 -7.5108166 3.8680546 -0.52627766 -5.2070527 -1.0908899 5.5659814 2.5641785 -1.0359219 -2.353138 3.459349 4.8271923 8.965285 4.9991307 2.911434 -2.649647 -6.242131 2.8394463 2.1252594 1.3328075 2.864997 -0.47976482 -2.4018712 -3.9258287 1.0664282 3.4769917 1.4040232 -0.049891725 4.039823 2.9817812 2.484288 5.306843 0.7613323 0.57960916 0.12424372 -1.5036359 3.4339347 2.4151084 -2.6283076 -3.5441017 2.1680212 0.9112916 1.8425778 -1.6701193 -2.7815466 0.8014523 -7.560858 0.21437487 -4.6285095 -2.5370288 -6.6041455 5.0052605 -2.4255888 0.11403595 -4.5987334 -0.70183957 2.2835405 5.2037067 3.8063922 -0.33416453 0.6655642 -1.9415435 1.2524383 -1.9585046 -2.6247506 1.2232825 -3.0630596 -3.4982774 1.2241079 0.25401893 -2.246358 2.7166898 7.313531 1.0750717 -0.9330933 3.3907156 -0.59035945 5.634469 3.9616458 -7.1289988 1.0083549 -1.926405 -0.9211831 -3.7650774 -1.6049731 -0.9858479 1.8067582 -0.6299556 1.4574734 3.3510244 5.270416 0.070350915 -5.3465395 0.3179647 2.438762 2.7090938 3.648651 -1.0647917 -2.015847 -1.6880177 -2.853701 -1.8077928 -4.3397613 -3.8988593 -0.5790217 -2.2119114 3.6480496 -3.6876454 0.92422855 -0.96635705 1.7716272 -2.105127 5.916551 -3.5289226 4.291207 -1.2153505 -0.7644631 -7.0393143 1.8692951 -0.0002939105 2.9211612 4.3960385	Arg-Pro is a dipeptide obtained by formal condensation of the carboxy group of L-arginine with the amino group of L-proline. It derives from a L-arginine and a L-proline.
91845744	-3.6417415 8.872155 5.427512 -0.71228397 0.7687912 -25.33184 2.8865871 -0.7860816 15.269951 5.729505 -0.7721553 -6.8204045 -12.063298 8.233935 6.3114977 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050887 -18.814167 -14.158139 -6.5003915 -10.976693 2.816549 3.4184935 7.470147 2.0028827 -7.3593216 3.0551581 -2.3432438 4.1032004 11.104005 21.169405 0.19313926 -6.7915707 12.531484 3.3900175 0.27957857 -14.058363 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463828 26.483076 8.889223 -3.8604295 12.765241 1.8578577 18.888317 0.13692938 -4.9873266 12.330559 -4.5839424 -3.1429791 5.678322 -9.356169 1.573558 6.6827936 -7.780188 -0.2158545 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320816 5.235711 0.20912433 -8.515176 -20.865133 13.982514 -1.1725869 2.4864693 -11.048367 -9.360183 -7.043559 3.53196 6.7878785 -2.585921 11.884125 3.455969 9.940063 -4.138721 -1.2194476 -0.50835365 -0.6399387 4.344227 -1.925667 -6.268964 10.866376 4.1968827 -0.3098994 -4.5699635 11.990113 -0.7918539 -17.53771 -0.6895019 11.661287 5.105915 -1.494349 2.9004598 2.5177484 5.787434 -9.335435 7.8587837 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825767 10.485679 11.83239 4.1723437 -14.8238125 -4.6576195 8.071709 -23.878443 19.86718 10.223584 -15.570824 10.235925 -0.11029637 5.890707 -15.353362 20.516407 26.683117 5.5546026 6.699165 -4.364279 19.973494 17.067009 -10.590508 0.04394277 5.359038 5.6871357 27.890179 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367556 5.114836 -12.43861 5.012711 0.21614583 7.2066507 23.361748 12.585996 24.862488 -5.5214963 -22.964384 1.2551533 -11.084052 -1.0843719 7.434612 -3.4042695 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101134 10.698383 -3.1319087 -4.1172023 0.97272 16.554815 16.061743 -3.8279228 -2.1670516 -13.540986 2.791122 -12.452092 0.31195477 1.3533101 -4.8303947 4.3246765 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.9924603 8.53321 0.73980033 9.830165 2.3937426 1.5452788 2.670069 2.8579865 1.4173591 -1.9017894 6.8841615 16.625664 6.6409173 -1.3276874 -2.844212 0.79358375 -0.20725214 10.266161 2.808643 -2.8236964 -9.599147 -4.775314 -6.6017227 10.438602 -3.0960484 0.46708816 6.4870367 -8.092991 -2.9375012 -1.3452015 -0.9847478 12.499078 -5.117874 -12.32497 -11.976737 3.8907154 5.6877527 5.9479184 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.57032 -1.0193634 -17.37516 -7.6532393 -4.4623303 -1.9471713 -1.0291195 -2.8568513 10.682804 3.3170168 1.9003754 -8.680938 -3.494672 -2.4131584 4.4881396 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934205 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.2441087 9.2020035 6.911906 12.634853 -2.5598238 1.4023802 1.0362085 1.3544114 1.3557962 19.317888 18.253464 -1.7847241 -8.603495 9.173967 8.298862 0.6277057 -3.5611424 2.8585975 0.028369352 12.695849 -11.488305 -7.423477 -4.991064 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.5876775 10.7449255 5.0460625	Alpha-D-GlcpNAc-(1->3)-[alpha-D-Glcp-(1->2)]-D-Galp is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-D-glucopyranosyl and 2-acetamido-2-deoxy-alpha-D-glucopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides.
136273280	13.085624 37.999706 -5.737932 0.39803046 9.266367 -42.211132 -11.154702 27.245241 24.726946 15.388117 19.046787 -29.4607 -6.357135 40.28125 7.752645 -4.5384374 14.424096 -0.28164387 -62.29522 28.24695 -22.555162 -25.42119 -36.189495 -11.963017 -26.386366 0.51515734 -7.2035317 26.62836 -2.129655 -24.058315 3.2944837 7.1433954 10.605641 17.81341 36.304398 3.5695639 5.769747 21.150656 0.33661497 -17.141146 -15.556861 14.243199 -2.2401085 -10.496458 -23.49485 -0.5002605 11.047678 1.338297 4.1714487 11.069805 26.742954 -13.842992 14.058194 17.004168 20.425093 -12.385457 -7.1014585 -11.263445 -22.186502 -14.687844 5.953725 -7.77927 12.438746 23.421896 -16.00675 -2.0505838 1.6766247 12.034332 9.104648 1.5179204 1.8797864 7.435468 -29.49205 9.102968 -1.1882257 3.0043523 -30.693968 28.422836 13.345335 14.244296 -9.184129 -21.023926 8.455633 13.679466 -9.542834 -3.0875528 28.580664 6.9814773 23.802595 -24.637474 -8.630285 -7.0867867 8.729653 -0.5307909 -13.998089 2.4614925 20.113617 -8.036068 2.7729058 -6.5594296 5.925049 1.6889422 -32.378326 -3.4688544 17.301598 -2.9093926 12.5846 -9.027846 4.8658466 29.428051 -22.214746 -5.294216 -5.329998 -6.6707788 36.275948 -10.918633 0.5638293 -0.181568 29.909983 17.856678 27.802916 -4.1213474 -52.912548 -4.1643496 25.976484 -31.239859 48.939323 18.85679 -6.7687154 28.433693 14.140452 8.421893 -37.859653 33.2535 55.446297 5.039863 24.72547 0.5865926 30.740564 37.36524 6.883892 -7.902486 5.144103 20.343147 46.23623 -13.463762 -13.650453 47.12491 -35.840065 6.403285 32.19964 4.3022084 -52.220554 -4.4395947 -10.235064 12.275276 40.36272 30.106758 28.430468 -20.835842 -19.38972 -7.032462 -49.572857 -8.259978 5.0791755 -26.09257 61.544014 17.536247 -19.641582 -9.83236 12.362412 0.91576123 30.131866 -16.648588 5.0504236 -7.6412606 28.570562 7.715574 16.360601 16.847198 -5.8436127 1.0379862 -5.014265 -9.025918 26.578144 -8.67683 0.59482634 -11.291876 1.8313285 -14.469697 30.797398 6.0278425 1.7595307 -6.444132 -11.993124 17.8393 -3.43182 -14.903518 -10.863686 0.010457873 -1.766151 -18.519606 18.99148 22.33964 18.30067 12.708958 4.841545 -20.101782 18.14014 21.118286 12.969746 11.700525 -6.303716 20.999655 -1.4909643 22.155514 7.412434 17.0026 5.0932193 -12.8982725 -8.8984375 -43.34524 -13.253153 7.4852457 -20.957136 -25.5421 -11.368848 -13.663197 10.099427 -15.555223 1.8046074 18.256495 1.2905437 4.650322 -10.870928 2.7123475 26.734303 -2.5509763 -3.5795243 -12.47943 4.9640207 -20.62141 -15.198193 -1.2303756 14.158107 -5.7321887 5.099628 -12.965422 -2.1785617 -7.187973 17.360182 15.241924 9.657689 0.3771469 1.3579108 23.339222 -3.042349 -41.2006 -12.389765 -5.8806953 -12.658529 -7.6074243 -10.125537 9.750978 -0.85805225 -11.414905 6.3561883 1.3090737 0.8597343 1.5578028 5.262642 14.969081 15.092147 -13.6254225 39.769535 9.771971 10.959225 -23.687666 -2.01512 4.694474 9.671978 -22.937582 -9.059956 3.5919116 9.223112 -31.5987 -4.2422047 -15.57272 10.812445 -11.091723 2.2459345 -15.073808 33.590057 -12.61883 2.0398889 -22.58883 -10.05108 6.2033362 0.35998124 12.209402	Poly[d(TC)].poly[d(GA)] is a double-stranded DNA polynucleotide consisting of in one strand a repeating unit of thymidine and deoxycytidine residues, with in a complementary strand a repeating unit of deoxyguanosine and deoxyadenosine residues, all residues in each strand beiing connected by 3'->5' phosphodiester linkages. It contains a poly[d(GA)] and a poly[d(TC)].
20055043	6.6544657 6.6153216 -1.6169351 -1.8297949 -4.3281465 -5.518573 -7.9884863 -0.12726642 3.7062263 9.730935 8.800212 -6.4187045 -3.362356 13.097901 3.862512 0.86689186 13.961277 -1.7638643 -11.510008 6.0412107 -4.218734 -13.149175 -11.835861 2.0060077 -10.246492 1.8526765 -0.99701446 15.740125 0.38462898 -6.902082 1.9766711 0.75255626 -0.71865755 6.486418 11.977826 -0.4896156 -1.1824148 6.0597076 -5.501733 -1.3582872 -7.7340274 3.4078066 15.07493 -1.1965468 -0.72628784 -3.513193 2.4431567 -2.1888373 -4.013972 4.207642 7.098625 -7.1951423 6.3937445 -0.58754855 2.1881611 9.437498 -2.765179 7.868177 -1.790784 -1.3653431 10.056106 -8.469391 -5.0270743 14.5377865 -3.5173328 -4.451618 3.4002147 5.0749383 2.8023753 -3.7313673 -6.6465316 -0.06304625 -6.187381 0.63747966 6.2322545 -4.1635537 -1.2472497 14.689608 4.9811525 4.690517 -3.4678338 -2.095378 1.8946047 9.327543 1.2105777 -8.272033 6.1163 -6.4712467 15.119627 -5.2484984 5.3263235 -1.4227118 -5.1949787 1.0873015 -5.501014 5.8881 -1.0127031 2.4321995 -5.484685 -3.8230743 0.80888855 -10.511779 -10.121361 -0.20398739 11.237328 6.513553 -6.336335 -8.904343 -5.0725327 8.67374 -9.622551 4.8761954 6.935771 -0.6282479 11.442089 -6.151382 -3.3369763 -2.8834665 7.339763 8.220096 2.9180498 3.9629338 -6.821753 -1.6707906 10.006709 -12.598218 10.237464 4.190155 -5.463249 8.460554 0.8387114 4.367455 -10.191635 3.1567323 11.885965 3.9648864 6.6568413 2.4960907 7.9153504 8.394368 -3.6605744 -0.21525738 1.1255765 5.0595727 0.3205449 -3.526384 -7.4026127 5.771225 -5.4574103 -2.3028944 -3.3456576 -1.2013547 -8.158252 2.9958181 5.0411444 -1.3919208 7.577502 4.452959 5.9704466 -3.9025953 -6.3396735 1.4125687 -6.9987364 -4.1675234 -11.361087 -1.2630812 12.796894 2.4109554 -7.84677 -5.908623 0.22465906 3.9727445 1.9427311 -0.71218747 -3.9402423 -2.3436987 -0.447587 7.9621077 -0.97952193 5.7027864 -6.4568396 5.197796 -10.705881 -0.6490869 4.9608383 1.192177 -4.311974 0.88023674 3.1645553 1.2858723 8.4352 4.477773 4.0515018 -5.7018824 3.3485496 3.0444553 9.723811 -1.4202387 1.9825116 5.053237 3.4485254 1.4566755 4.3937864 9.564734 6.299257 5.1494265 5.483113 -2.507329 3.053433 6.804876 2.6866562 -1.2914889 -6.3723955 -8.61577 2.9538674 2.271129 1.2592827 -3.7916906 -2.5907133 1.9075933 6.2271156 -9.048107 -3.3909621 -1.0281187 1.4659694 -11.175513 -2.724999 0.7628889 2.8529608 4.9890966 -0.5527214 -1.9599446 7.8232274 0.10066949 1.8328373 3.770799 2.7199209 1.7319417 -2.586523 -10.883483 -6.6171694 -3.152237 -8.967723 3.3849106 -5.434344 -4.08424 -0.71263254 5.001434 -5.563542 -7.888703 3.9457605 1.1870874 -1.8605636 3.1241732 -0.07207743 8.784553 4.708605 -3.8604195 1.0595165 0.06779237 -7.9975142 0.9125065 -4.4678173 2.0215669 -5.7977753 -7.0120654 1.7526138 -2.6634688 5.1795416 -0.18450251 0.28932878 -1.8010055 -4.6427894 8.915373 10.756713 -0.6218444 -2.1471202 0.60947144 -4.34214 -6.575572 -12.046752 -4.7316265 0.044161946 3.3793397 0.5078674 -9.887647 -14.961288 -0.10382971 10.641668 4.51241 2.7625473 -2.9207635 15.805329 3.5717218 -4.1887064 -13.908592 3.3961885 -4.0907907 2.4378238 8.147954	Tanghinigenin is a member of the class of cardenolides that is 7,8-epoxycard-20(22)-enolide substituted by hydroxy groups at positions 3 and 14 (the 3beta,5beta,7beta stereoisomer). It has a role as an antineoplastic agent and a metabolite. It is a member of cardenolides, a secondary alcohol, a tertiary alcohol, an epoxy steroid, a 3beta-hydroxy steroid and a 14beta-hydroxy steroid.
91671	1.5401349 4.873868 -1.7806568 -1.4315286 1.4095347 -5.0106096 -4.982659 2.6556234 0.2918556 1.8695459 4.80453 -6.2345195 0.5887836 4.1643667 1.9450781 -0.9944972 1.0961391 -1.1694468 -6.9320087 2.2738194 -3.1186376 -4.351158 -0.43023562 -3.099315 -1.3100497 0.5872382 -1.4803689 3.4628105 -2.0383842 -3.7292712 -1.1163716 -0.9513373 2.533299 3.3195403 0.8066797 4.4233165 -1.5449145 3.3590748 1.6012254 0.5585317 -2.1211812 -0.32789627 -0.2990177 -2.16533 -0.5599813 1.2149748 4.5198956 -2.5382345 -0.36884582 1.2099497 3.6721191 -1.8009744 1.9349903 2.9055517 -0.24683964 -0.81169844 -0.009206817 -2.6640234 -3.5478969 -1.371099 1.1204776 -0.83880204 0.32079262 -0.6252639 -1.0266669 0.70205116 1.9650432 4.412944 -2.0000076 1.8257823 2.320931 -1.5093805 -1.534316 -0.7325286 -1.8860104 -2.4527278 -1.828315 3.6945844 7.29628 3.378096 0.82181346 -4.5862 -1.1685376 1.5931163 0.90960157 -1.9976614 -0.8105121 0.5451005 3.1420019 -0.4085769 -2.1134086 -1.8068378 -0.25848573 0.29599315 -0.8350965 1.5053003 2.7818189 -1.6958696 -2.7915196 0.41712713 -0.8341402 -2.3405051 -2.5069852 0.052847113 -0.662314 -0.70786816 2.1417966 -3.5120971 3.4964952 -1.0378873 -4.9124303 -0.39737698 -1.5966668 -0.65704966 3.768993 -1.2718024 -0.5423168 -0.6417935 1.3592039 3.9994729 3.5297375 -1.8249054 -4.376381 -3.8952405 4.1927795 -2.4718668 4.936829 2.349404 -1.6578875 1.2090614 1.0386355 -1.6743077 -3.5553122 1.6256733 2.723849 1.91942 -0.12407267 -3.137435 3.3993294 3.3178585 1.447475 -1.8776139 -1.6185331 2.0798717 6.078685 -2.06274 -0.8667259 4.8773413 -2.8860836 -0.11637632 4.5695486 -1.9162337 -5.9706435 -1.7117959 -0.73222697 1.330693 3.651726 1.228467 -0.09899763 -2.4164493 -1.5141673 -0.7739606 -3.3123627 -1.158135 3.6992242 -2.579629 5.11086 4.1210403 -2.184794 -3.4305847 0.64372784 0.1673761 4.616703 -2.6028306 3.5362256 -0.76905626 5.235581 1.8184116 -0.63420975 1.1082083 1.9850131 -0.9222991 -3.0921712 -4.2237954 1.9256885 0.9982252 -4.3098474 1.8864305 1.8634734 0.52351964 5.174132 1.2969735 -1.0335227 -0.86162466 -5.9815445 -0.67788476 -0.17341918 -2.004064 -0.8472448 -2.2248487 -2.348438 -4.632047 1.9899814 1.3589945 -0.37336722 0.44182086 1.3594773 -2.8054385 4.0745807 2.780536 -2.5925777 5.8224177 0.15330788 3.614487 1.4606824 -0.6579282 0.7213481 2.8298042 -1.0204558 -2.1553838 0.74220675 -5.8303776 -4.2440057 -0.9564831 -3.0103223 -1.7645257 6.61461 -5.4333496 1.6626221 -4.711612 1.4500422 7.80717 1.0388415 -0.89596283 0.24528743 1.3889868 -0.83271426 0.6225221 3.5348334 0.17201397 2.024099 -3.5390608 -2.3380282 1.9767809 -0.16354263 -1.9114237 4.3212633 0.2415368 -1.6153125 1.8604984 0.16258289 3.865377 3.996385 -1.2150642 -3.2617114 -0.08766337 2.7643878 -4.1966386 1.0079321 -6.0061326 2.017545 -2.5245824 -0.88040596 3.1727872 -2.4594753 -0.31154764 -0.0036858916 2.2606416 0.5199764 3.8861525 1.3169796 1.571245 3.91531 4.4158397 6.019432 -3.522683 5.0410395 1.5563178 1.6722965 -0.5499017 -3.797297 -3.8498397 -1.7851977 2.8408275 3.257001 -2.9474032 2.110921 0.1576914 0.6274889 -2.4124837 3.8363845 1.1996026 2.4725788 -2.8078203 3.0362813 -2.286058 0.5273525 0.671455 -1.1033223 0.80812824	2,6-diamino-4-nitrotoluene is a member of the class of amino-nitrotoluenes that is 2,6-diaminotoluene bearing a nitro substituent at position 4. It has a role as a xenobiotic metabolite.
86289895	0.40442756 8.181064 -1.0453943 -7.0145535 1.2825626 -14.321827 -4.4885297 6.9180756 -1.7641023 3.4904442 4.2657294 -10.38166 -1.4949026 5.01132 1.9216192 -2.4044538 2.4621847 2.3945885 -19.95911 7.6737094 -9.932735 -10.056588 -2.4720652 -14.419387 -5.888457 3.5867147 0.55410165 14.320428 -5.253178 -8.324721 0.23998435 -5.2975802 0.44366097 8.6486 11.940986 7.1665792 -3.6454494 15.728204 -4.0802345 6.426415 -6.6232643 -1.8089077 0.006430924 -3.798468 -10.028312 -3.9724345 1.4112507 2.8398068 0.27134094 12.966994 10.581133 0.6724165 8.239081 4.690222 6.7262535 -7.3493214 -0.72715074 -0.8473939 -3.4087133 -2.4326527 -1.8720725 -9.91213 2.222019 14.180867 -0.74997777 2.4430346 0.5668583 1.5247679 3.1794212 -3.308107 -1.110098 4.740331 -9.386303 7.096036 -3.1565194 -1.3989019 -10.552178 11.1515255 4.5202665 10.575399 -9.78939 -4.3414454 0.8701791 7.887605 1.6035293 -5.819457 5.7375216 1.1843331 15.790929 -5.9821157 -1.3225746 1.8801512 2.5191443 1.880513 -0.4239583 -0.11323989 1.1354883 -1.4156603 -1.459394 1.7234445 4.364889 0.22639507 -10.415176 -5.2927256 0.48832214 4.8228674 -1.1370268 -4.2927175 0.60777485 10.272438 -6.3126802 -0.4333492 -7.9464808 -0.90711427 9.58762 -6.8872213 1.9877722 6.797 8.146854 12.067304 10.691017 3.0043159 -12.653312 -2.1428897 7.761256 -20.07507 14.623532 13.411247 -4.657712 6.0269885 13.824559 -4.5579405 -13.587784 9.991884 14.686304 0.3361873 1.7699593 -2.257036 15.177492 8.147119 -9.506608 -0.37148643 -1.2650825 7.8154807 19.859404 -16.228373 -6.2085686 13.0954685 -13.125736 4.1334767 9.098776 -0.31509203 -16.697432 4.471408 -3.6908765 3.9150014 13.307832 10.243371 16.567366 -7.4082327 -14.218755 2.1714265 -8.17634 -8.476589 6.553497 -3.9711287 18.403423 11.969871 -9.002081 2.7253506 2.898098 9.644821 3.9724684 0.32566416 -0.5807388 -3.4023056 15.177697 8.922617 -12.781389 -12.578957 5.7515626 -0.6777321 -9.787377 1.0202906 9.503509 2.0385063 -7.54776 0.71548486 4.721412 7.7430763 10.779717 10.838293 -1.8785756 -1.7570266 -3.4083047 2.5024393 5.225403 5.040582 3.58926 1.3690215 -5.197293 -5.8522906 6.4545074 8.639547 3.6790075 -4.102914 2.5226376 -0.9247073 4.981029 6.022353 -1.1341486 1.9327613 -0.07003221 -8.010563 2.3151474 2.2919793 -7.172696 -0.7390119 6.12354 -6.37171 -2.216824 0.31863135 -6.8619175 4.4851856 -20.231693 -0.9628279 -5.8972225 1.8472298 -2.1245031 5.7594004 2.6060042 6.9149423 -2.3886662 -3.8498573 -0.34502164 0.3777777 11.885104 0.65577257 -6.5794587 -2.0030918 -1.3829818 -4.733078 -0.37391323 -1.6159469 5.9253325 -0.08447343 2.084512 -2.8923874 -7.4357214 3.77418 9.221419 3.921457 -1.8639085 2.385018 -2.3934255 1.07868 7.764231 -13.637279 -3.3897972 -2.3982797 -2.206067 -6.2213945 -3.8589904 -2.5441046 0.32273865 -0.67482394 2.1385362 -4.2108617 8.770231 -1.5446677 -1.417928 -4.4696503 1.9805267 7.1068726 12.486062 6.8463316 -0.67641056 -4.1063924 3.775738 -4.2038836 -8.68232 -7.2638183 -3.5247817 3.4868681 8.798701 -4.0940003 0.68131006 -2.8672113 10.10672 1.3834845 8.221881 -0.37716648 14.686238 -5.162728 2.0384595 -14.826507 3.191074 -1.8011488 5.539136 8.4978695	Ibha#30 is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#30 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#30 and a (3R,16R)-3,16-dihydroxymargaric acid.
46878381	4.2573805 6.582087 -0.396356 -10.382804 -2.9624321 -7.086511 -2.0952332 8.723654 -1.9455103 9.367276 9.656614 -7.9744854 4.2464666 4.5383763 3.3077283 -9.94302 2.6246922 0.81396556 -14.681072 -3.64763 -5.2097797 -8.667818 -8.252034 -11.05201 -8.601066 0.43455997 2.4678624 18.811153 -7.661563 -8.49329 -3.092422 -1.5713594 1.1422881 4.5132623 14.003871 6.769456 0.2609145 8.181353 -2.1487608 0.5921552 2.5516176 -3.7916415 -1.4013064 -10.083963 -11.663343 4.979325 2.50867 1.1161582 -1.9049363 3.75394 13.041146 -5.2739296 10.659181 9.615752 9.383482 -5.7673516 -2.6535323 -4.4812737 -4.663247 -8.945915 5.85833 -9.124183 3.2309675 13.697952 -2.1932242 5.399518 4.8802724 -4.673734 9.697405 -1.2243507 5.143306 5.9057064 -15.360704 3.549405 -3.9221008 1.4964945 -10.618263 4.6827726 4.812078 -3.5971074 -7.5252223 -1.8513995 -3.8181577 3.0177886 1.098608 -1.1632031 6.389535 0.36833698 11.378175 -2.2982593 -2.2873085 3.7991 10.032873 -0.76688606 -3.6869154 1.5055395 9.561211 -0.63879263 6.5330324 0.1207695 7.0185103 3.023272 -8.825164 -5.0379105 -8.5497465 3.2856095 -1.2843015 -3.054705 7.857796 9.443885 -8.61465 0.27481115 -12.815194 -0.764153 1.7300931 -1.8807467 -4.582241 1.5805094 8.350004 13.0769825 14.045034 2.0931044 0.6224331 5.378032 2.409461 -19.960312 13.845703 14.204914 -1.6754403 11.220816 9.742016 -2.6061969 -12.64744 8.149298 11.799364 -1.8462244 3.4915187 4.1598516 23.038883 8.753519 -7.0302997 -0.27913594 -3.0791872 9.4597435 10.150714 -26.561703 -1.3711715 9.502183 -15.931287 2.621513 -3.1629562 0.77457637 -19.360802 5.044551 4.972104 -0.4524576 8.339495 16.294363 18.262913 -5.7228394 -15.257168 5.846919 -6.802702 -11.213013 4.396026 -3.8015878 4.6363683 10.854544 -12.448594 3.1879845 7.409647 15.553352 -0.31716198 2.1970272 -7.666575 -6.531745 17.211119 11.789215 -3.0303564 -10.176991 -0.75085783 2.1617181 -8.992745 -1.8657123 8.042935 3.6289747 -3.698556 1.1058667 2.4981182 3.9741886 1.7378154 18.675766 3.8483522 -4.137422 -1.6542213 1.0148009 8.44689 0.66072136 -0.3762673 4.664363 -6.438417 -0.7017518 7.81533 9.879756 1.0676033 -1.4860282 2.3956409 -2.6912332 6.5274673 4.785255 -7.136806 1.1352952 -1.6060036 -9.754705 0.8524971 -2.3174841 2.7964516 0.82354015 12.995527 -0.8308531 -2.8552299 7.706651 -8.505802 5.637147 -15.404562 2.4987962 -4.6996236 2.215058 -2.163607 3.689816 0.6320939 5.341021 -4.849257 -7.0273833 5.1799383 -0.2832772 8.412378 -8.114143 -4.970527 -8.538018 0.10636188 4.91167 1.70102 -6.9107237 2.673337 4.133103 -0.82042634 0.098222375 -2.884952 7.693467 4.392545 -0.76934224 2.9461195 1.9705325 1.766839 -1.9441956 5.1094913 -8.6302395 -3.5620675 -2.410429 -0.4634571 -9.555317 -3.700066 -1.5199724 5.030723 6.1996174 3.1822476 3.1647654 5.8873067 -4.372755 -4.9245934 -1.8375362 7.2380896 0.46853143 5.568102 9.187387 0.5296614 -3.6224546 4.9655704 0.9602736 -8.074045 6.399165 -10.081365 -2.5949838 9.298901 -3.5957513 -1.0003412 -4.0481696 10.292456 7.195469 11.7279005 5.4277573 6.4931664 -1.0883057 0.57125205 -8.699741 -0.90277505 6.9575405 4.1524763 5.214012	Dolichyl diphosphate(3-) is an organophosphate oxoanion that is a trianion of dolichyl diphosphate arising from deprotonation of all three free OH groups of the diphosphate. It is a conjugate base of a dolichyl diphosphate.
11527348	-2.3411207 10.493039 0.9620974 -6.444682 1.1486052 -21.708714 -8.59446 3.5002646 1.950144 5.184637 13.424196 -12.834196 1.6908847 14.9566555 11.28156 -1.338191 8.813302 -0.35023797 -26.064226 12.276099 -6.5849233 -11.603743 -1.5344973 -13.975879 -4.1006227 -0.78779376 1.9123126 17.189049 -4.3338547 -6.6420784 0.8559679 -3.5974615 6.2807865 8.38126 8.869079 5.2603602 1.765985 7.94571 2.9734695 -0.86772335 -7.604853 6.5776753 -0.8401033 -9.86716 0.7711324 -5.6786323 9.515955 -2.907414 0.41880584 16.147236 13.554435 -0.79379064 6.265858 5.3107696 4.9598827 0.7192727 -9.97929 -1.516177 -4.5636163 -1.0558082 -3.6874301 -5.257989 -3.9488287 6.483494 -3.2428892 -0.23747298 2.8310606 1.7194202 0.8437317 1.4944122 4.829776 1.8911489 -6.337221 5.7222366 -4.7543774 -7.8109026 -18.774227 18.116999 10.01587 12.604664 -2.2245874 -9.631301 -1.9728651 0.14147961 2.8217392 -3.7646463 -0.2811761 -1.5398929 17.09773 -6.9042463 -2.6895833 -8.845264 1.1555161 3.6691842 3.1218948 -1.5555918 7.8428974 -0.34006727 -8.191653 -1.5079657 4.8657765 -8.723043 -14.585119 -4.1180706 7.9457517 4.336617 -0.20346895 -9.43516 4.219525 1.9025238 -6.634924 -2.1596954 -6.027597 -3.0762427 16.513186 -8.1616335 1.2198422 3.189546 6.4236345 10.611349 9.704485 -0.95289147 -11.081132 -5.4576955 13.291589 -19.896671 13.773438 12.538917 -8.916303 6.676111 4.0065184 2.1785536 -16.338696 6.44213 20.43396 11.156385 -1.1820186 -7.134155 12.243315 14.796614 -7.051581 -0.29349127 -1.013611 5.514787 23.068216 -17.542559 -6.21994 8.279417 -12.856776 4.4779353 15.662079 -3.1986573 -21.212301 5.2000527 -4.207266 8.574463 14.339246 5.941878 10.300587 -12.781575 -13.645148 1.1551946 -4.455644 -5.284612 14.026708 -5.361998 27.537378 11.143075 -9.553863 -5.1890483 4.530685 8.344581 11.784186 -1.0830826 2.3445737 -1.7348646 12.3821125 6.415469 -9.583512 2.3384376 4.2597337 -2.9621565 -17.693 -4.8681335 6.3916845 -3.9149134 -7.756104 0.3290614 -2.1026044 2.0056374 10.797256 1.4693414 4.150813 2.0193458 -6.887259 3.423779 9.384888 -1.8980758 0.57865113 -0.6847282 0.06382313 -11.776048 5.6071224 10.276305 1.1102988 -1.6211109 -1.5106124 -2.109127 8.502484 7.1624293 -2.3078718 6.8885713 -0.103887625 -4.378097 3.8518937 4.6346025 -4.6835666 3.327161 4.594295 -6.587666 4.5326147 -8.697142 -11.572297 3.6657126 -12.207156 -3.874491 4.0010734 0.27240527 2.8267713 -4.165116 7.030215 15.330174 2.6151612 -4.486019 -6.9354815 1.1669229 2.8614225 0.12011577 -7.1431155 -5.7507415 -0.85397995 -6.3735104 -4.0932727 -0.54874074 5.3435264 -1.9960037 2.750544 -2.8168437 -4.828124 3.40891 3.9095914 11.063064 1.3329465 1.878796 -3.3136091 2.6402245 2.7605422 -14.383305 -1.4010311 -5.8605866 -3.5905209 -9.781841 -7.3644423 2.0277576 -8.497779 -1.3002474 1.7755477 3.6816785 3.9331427 4.7977934 3.2980437 -4.143622 1.9402858 13.894672 17.131626 2.4905107 4.2004933 4.278925 6.3678164 2.8735247 -12.245482 -9.717693 -7.3688054 8.379192 11.378816 -8.340576 5.778842 -4.3819184 12.725366 3.4254751 3.3827105 0.69708794 16.10339 -2.516677 6.0589943 -10.856757 3.0724084 -5.395048 6.9114094 9.182799	Litseaefoloside C is an O-acyl carbohydrate consisting of glucose attached to 2-hydroxy-4-vanilloyloxymethylphenyl and trans-caffeoyl group at positions 1 and 6 respectively. Isolated from stems of Ilex latifolia, it exhibits inhibitory activity against alpha-glucosidase and lipase. It has a role as a metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is a cinnamate ester, a polyphenol, a beta-D-glucoside and an O-acyl carbohydrate. It derives from a trans-caffeic acid and a vanillic acid.
11771403	0.6091966 4.2066817 -2.5415604 -4.4368734 -1.4238334 -6.0240765 -4.725362 2.193997 -1.5182707 1.3179471 9.936391 -7.743403 3.6639566 12.215762 6.269565 -1.363574 7.349087 -0.3503101 -12.502086 5.6261234 -2.0530806 -5.927917 2.0923104 -6.7416716 -0.50479436 -1.957385 2.375142 11.478907 -3.5302505 -3.4961367 -0.26961455 -1.9288398 3.7501817 5.04404 3.2955594 6.8405867 2.94878 2.5809948 1.4843721 -0.17669034 -0.46619242 1.5286005 -0.6566248 -8.721169 1.0293937 -1.8447218 7.443204 -5.1712236 2.6419725 4.9733953 6.5271826 -0.48069936 2.336388 4.9664316 -1.583622 1.511153 -5.4726076 -3.5117075 -2.9001923 -1.8332973 -1.3352238 -2.156745 -1.6121919 3.3336418 -1.7995917 -0.127733 0.22139962 3.4776602 -0.74947643 2.358478 3.8975232 -0.48010293 -4.162238 -0.7592155 -3.1092105 -4.3133903 -7.9229894 9.170452 8.897271 9.168685 0.031365097 -4.8673053 -0.101959504 1.5397518 -0.046229303 -2.246083 -3.363976 -4.4719567 8.552959 -2.766478 -3.222914 -4.5463705 2.1752357 1.0741622 1.2693425 2.8702123 2.1473517 1.4165795 -5.9517713 0.095932506 1.7596571 -9.083599 -7.017462 -2.811522 1.7880839 2.26946 -0.25327483 -5.039241 3.1952052 -3.0130088 -2.9076889 -1.6950502 -5.638047 -3.3997302 4.9609604 -3.616909 1.7382007 1.2190272 0.78811204 6.792519 4.3233385 -0.3441858 -2.5802877 -2.9241316 7.8364105 -8.388452 6.3668876 2.6776772 -4.637625 2.5778084 4.087031 0.0660223 -10.10757 0.99500906 8.2656765 4.0218368 -2.2304285 -4.123183 5.2785645 8.513056 -2.975887 -1.2040163 -4.3034635 4.5194945 9.04347 -9.526105 -2.8565545 1.8338416 -5.5369463 0.43309033 6.4519653 -3.5856154 -15.192311 3.7799 -2.2238975 1.2311931 4.0889544 1.831182 1.645473 -8.464088 -5.137532 1.9071473 -0.5682658 -3.6127865 8.014163 -2.8610437 10.019182 8.47193 -3.0500853 -4.251904 -0.6128466 3.736091 5.6184287 -0.27288908 0.47891018 -1.1870975 5.3043556 1.8214145 -4.4330716 0.9520755 6.251788 -2.5170264 -8.261949 -3.4099934 2.8749013 -3.1120238 -8.64685 3.0529513 -1.1883938 1.9132364 5.6397104 1.387837 1.4099634 -1.6037526 -4.144442 -0.318146 3.997541 -4.5555573 0.76467264 -0.8843158 1.0674253 -6.6644235 2.6572058 3.2949977 -1.9486325 -1.2423809 0.5713814 -3.205712 7.153691 1.8857594 -1.9645169 7.1019454 2.018323 -0.65141284 4.0016694 -0.67659605 -0.49600223 3.303036 0.8359881 -2.9648678 1.7366575 -4.2333155 -6.8624835 0.5761152 -6.687511 -0.021385312 6.8834505 -1.9772763 2.0609977 -3.8622484 5.4532 9.81449 1.0767294 -3.0306563 -2.1584592 -0.84983796 -3.3965614 -1.3302567 -0.7183049 -2.9845107 -0.28698617 -3.897591 -2.8259237 -1.4264721 1.7115927 -0.17190608 1.8885131 0.52027655 -2.3902178 2.699297 -0.35095465 5.9646044 3.5435991 -1.1765085 -3.564557 -2.6933966 3.9711235 -4.8312244 1.288454 -5.654046 -0.29569575 -6.2868376 -5.563549 1.9690019 -6.467219 2.2602644 1.4004056 1.8439147 0.49165305 3.7918077 3.449176 -2.6106677 2.787712 9.178656 4.56707 -3.7203212 4.531962 7.1730943 2.4460046 -1.7798665 -10.828901 -3.339993 -6.914617 6.3717837 4.7663894 -3.978424 4.7475605 0.8807094 4.9648137 0.606366 1.7639003 1.4528263 5.311586 -2.4582102 0.8417839 -4.9326997 2.0810943 0.5005451 1.7655665 3.7344484	2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone is a member of the class of chalcones that is 3',5'-dimethylchalcone substituted by hydroxy groups at positions 2, 2' and 4' and a methoxy group at position 6'. Isolated from Psorothamnus polydenius, it exhibits antiparasitic activity. It has a role as a metabolite, an antileishmanial agent and a trypanocidal drug. It is a member of chalcones, a polyphenol and a monomethoxybenzene.
53480868	7.110835 14.120115 4.500386 -11.989275 4.532227 -11.202232 -7.9801893 10.509918 -9.856464 9.419599 14.94118 -13.262028 5.0625467 -2.2378492 -1.7223547 -6.8778887 2.113376 13.399723 -21.733286 1.3650763 -8.501752 -5.459526 -0.7870592 -23.35037 -8.4219475 12.806001 -0.13682285 21.06369 -11.737036 -11.857784 1.4639741 -8.251087 -3.8026364 11.104707 19.604357 11.33764 -7.1602044 25.356518 -3.809168 9.488709 -2.4554436 -16.662624 -4.0938783 -7.451057 -20.886581 2.149975 -2.8741612 6.1717167 -2.4299676 10.1771 15.559618 7.3495207 12.967963 10.546022 9.003687 -15.989065 1.1968956 -2.3596375 -0.9527662 -10.001874 -2.758788 -19.63326 3.1908097 26.353262 10.041715 2.157324 1.0418695 -4.0518775 10.874415 -6.196271 2.4137988 -1.0839076 -12.192604 11.191669 -4.2735667 4.4836407 -6.5559487 15.810108 6.008552 4.6251345 -12.232638 -1.4191633 1.7968211 14.882366 2.2304041 -0.62020195 7.1538615 6.2146115 26.248413 -14.733503 4.0622454 9.989624 14.082317 -4.24424 -3.337503 -2.5770307 5.258044 -2.1860378 12.818845 13.186644 12.006112 9.904793 -10.682268 -2.40119 -17.154652 8.93013 4.6128483 0.017725319 8.937927 19.464418 -11.282448 7.151993 -19.874138 -4.0672646 2.5210397 1.161346 -9.059773 7.28833 13.499193 17.779408 25.51379 5.6260767 -10.513656 0.19830325 11.487312 -34.76332 18.61022 25.06945 -0.8104959 18.15586 22.837723 -14.478907 -9.071142 10.346836 17.551416 -6.329153 8.423224 5.2994843 26.951393 4.7559395 -11.235989 1.811385 1.4748449 9.523354 22.339317 -31.320604 -9.031227 24.911692 -20.47049 1.7053673 5.6562853 0.5212863 -16.80759 5.158635 -9.259757 8.398003 10.987212 22.88191 31.176674 -4.436749 -21.664778 5.9907217 -12.873259 -13.5821495 16.521103 0.62806916 12.548078 18.632591 -10.792537 14.093002 10.0388565 17.698576 -1.5556725 1.5426726 -4.695408 -1.7519457 29.079376 8.252047 -19.963346 -20.954788 1.14599 3.765872 -9.033981 0.19904724 15.598734 9.910209 -3.0016432 -0.6548439 10.371817 14.501384 4.801718 27.416227 -2.635429 -3.6172998 0.03558159 5.849753 5.321 11.438569 8.504745 4.1026793 -13.069896 -1.2009588 8.426849 6.191707 6.6362557 -11.471769 0.3959877 -2.4767315 1.8321114 2.0150924 -9.632287 -0.16447125 9.55132 -18.42086 0.5212895 -2.7684863 -8.512135 -4.492207 19.67018 -6.641352 -7.9623423 12.795263 -10.381111 10.358535 -35.865284 3.6801639 -13.284166 -0.84882665 -10.327718 12.239396 4.1061354 6.418412 -8.455669 -9.942733 2.984056 1.2091063 24.849726 -2.3832798 -11.087458 -3.3157313 -2.3366644 -3.902438 6.705062 -5.9892626 7.050182 6.9694557 1.9530282 -4.618932 -6.4137344 18.75389 12.574669 -1.6887504 -0.77055275 2.7597969 5.2250266 -5.7965474 13.284109 -17.444376 -13.70444 -7.625907 5.442123 -10.746433 -2.475462 -8.999451 14.03503 -0.559473 4.9997063 -10.084618 14.786834 -7.317337 -10.503033 -5.0679145 3.8235562 0.88077015 3.6695564 26.80587 -6.831476 -10.477934 14.666817 -7.422529 -8.02696 -0.84888816 -9.201375 -4.1655827 17.85657 8.331102 3.979082 -7.209978 12.660475 10.9564495 14.142705 3.7741907 11.856426 -2.6483998 10.312679 -10.6058445 6.9501076 2.0450175 5.199991 9.793691	1-[(1Z,11Z)-octadecadienyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z,11Z)-octadecadienyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.
11988268	3.4002993 18.763693 2.8699272 0.054762285 5.847236 -26.145882 -1.8202866 10.455385 14.357581 7.9374905 7.016023 -12.566851 -7.9683504 15.420908 6.9874654 -2.8559113 6.206704 -3.8704665 -31.010431 15.098105 -13.162269 -13.995479 -19.862354 -5.433844 -14.439511 1.5556 -2.759815 10.754712 -0.16390455 -9.229441 2.560233 3.7869496 4.648488 8.322215 21.026455 0.2761265 1.3697472 12.324459 2.9018233 -6.7894716 -12.916487 5.7585998 -5.715508 -4.892167 -11.335101 0.58639646 4.2773976 2.3097486 0.81929547 11.875966 14.457278 -5.1281686 9.884008 6.388424 15.983488 -4.0798945 -3.1869388 0.63380975 -10.335825 -9.332453 3.223354 -8.258214 6.863528 10.6632 -6.974223 0.21963693 2.3742857 2.8283107 3.5332475 -0.40208617 1.0421739 4.965487 -16.404821 6.760164 0.690699 0.70211303 -18.128353 13.874269 1.7913848 4.905827 -4.512392 -8.024751 -0.940654 4.3954 -1.0124187 0.04297161 15.3789215 3.7405877 10.847086 -9.835398 -3.3060212 -4.3693056 4.227862 -1.4962267 -5.6418896 -2.7785954 13.307142 -1.6661309 4.222254 -2.680073 9.750075 4.2108994 -15.673346 -0.90429616 5.8947554 -0.76915294 4.987281 0.16675559 5.7053757 12.293674 -12.304361 0.7219561 -1.4665272 -3.347158 18.416042 -6.0916014 -3.1103923 1.3086394 15.723817 8.86596 14.955069 0.7987922 -26.229967 0.4398474 10.065518 -18.15626 24.74636 10.866412 -7.894653 14.055365 4.0533757 5.532737 -15.892432 18.13253 28.79511 3.3440897 11.820495 -2.4059174 19.392994 17.445282 -1.3286675 -2.442426 3.9380846 9.730423 25.020662 -11.404365 -7.019418 24.255419 -20.726116 3.8736458 17.245895 2.3793912 -22.46982 0.43011335 -4.215768 7.9651732 21.460344 16.68933 20.053125 -8.488153 -11.253616 0.46503395 -20.644907 -3.1220994 5.628617 -10.507609 34.221184 7.0797563 -9.861785 -3.0744486 9.130645 7.8514285 14.494561 -8.174506 -0.2443032 -2.5686324 15.565929 5.0067034 6.1223164 3.8504193 -7.7996244 0.6481056 -5.4846253 -4.929174 11.225664 -2.8293614 3.5454886 -7.811669 0.5619623 -6.827925 13.978738 5.9147773 3.2660983 -0.09093657 -4.299217 7.7599373 0.0912129 -5.6726217 -4.5848603 -1.1485019 -2.2876267 -6.544847 11.371203 15.001224 8.558075 4.644969 -0.90747285 -4.5425305 8.109389 13.904663 4.3801775 2.507605 -5.3155684 5.979948 -4.1005645 10.962515 0.9910959 8.272145 8.580912 -5.3911285 -5.7392616 -16.01421 -3.8315558 7.680181 -6.8955483 -13.369467 -7.138249 -2.5407312 5.7308497 -3.4862576 -0.80362725 8.857458 0.19336975 1.349303 -4.1544785 0.41066688 14.98318 -3.1644127 -8.433713 -6.6264515 0.20760182 -5.1137266 -4.210608 -2.2729375 11.712285 -0.71863866 -0.986965 -8.384284 -0.13802461 -4.9758887 6.592291 5.7801275 2.2024057 2.0528584 4.2732964 12.053522 -3.050284 -20.99178 -7.165764 0.5218277 -8.381718 -5.3767433 0.8752823 1.8016944 4.0143323 -6.0333037 5.778896 2.6568696 3.066276 -1.3706028 1.2254937 7.1754737 7.199253 -7.9001017 21.584135 10.219946 0.71131635 -13.303386 1.3466783 6.2709727 6.9851646 -8.8289 -3.984919 -0.5659355 7.3124413 -15.048649 -1.4528102 -8.968722 7.0822496 -4.699619 4.948489 -6.8840275 13.963223 -5.890743 3.4299202 -12.11604 -6.108843 2.827669 4.5185823 5.7548966	ADP-D-ribose 2'-phosphate is an ADP-aldose. It has a role as a mouse metabolite. It derives from a D-ribofuranosyl-ADP. It is a conjugate acid of an ADP-D-ribose 2'-phosphate(4-).
460040	-6.1281295 4.1888423 -5.241138 1.295582 1.5430664 -7.3865933 -5.696619 3.6760936 -3.2771225 0.5213673 0.89983404 -5.7862463 2.4450085 11.26325 5.527946 1.3331096 4.7564707 4.6865788 -11.758001 6.0547414 -7.7336144 -1.2513411 1.3424594 -8.111759 -0.641666 -0.2510591 -3.843367 8.000644 -2.6666555 -2.0877457 -3.5673618 -0.40629798 6.7825437 3.4601262 2.6411936 3.6578832 0.62366194 2.9016628 -1.2186627 -1.2279732 0.8489217 -0.73870254 -2.8958318 -5.672385 0.6906358 -3.7786372 8.836538 -2.1463299 1.0818396 4.159597 5.4548016 -1.3225361 6.6047206 6.1644526 -2.4492002 -3.535831 -4.832914 -6.620896 -5.9598546 -0.58082414 -5.742753 3.8102298 -2.0164502 -1.0367012 -3.3111734 1.6741815 -2.6215396 1.347134 -2.194998 2.6588573 0.72263485 5.7082777 -1.9824443 -2.078224 -2.1865842 -2.6813097 -6.048055 5.681254 12.626957 10.14686 4.427384 -2.5798056 1.3954357 3.0525835 -2.5863562 -1.434093 4.6481647 -2.454001 7.7448 -4.1378546 -1.8760335 -5.5600905 -2.8127775 -0.86415994 -0.80605197 3.6531737 -2.3067713 -1.8619512 -6.831745 -0.75349367 -3.2268965 -6.166098 -9.419368 -5.2381563 9.412187 -0.8826395 2.880169 -5.491125 -0.9605143 5.5241 -2.6093812 -7.751347 -5.3878784 -1.7785752 11.066796 -7.5057383 5.9150033 0.32127824 6.171946 9.602579 4.3605924 -3.5357194 -11.244352 -1.7824409 12.153261 -9.1809025 9.3863 6.1060553 -0.3936735 6.6183176 8.941094 -4.7277164 -12.227904 1.5034034 14.008466 6.1006603 -0.104555756 -10.36855 2.9467828 12.584736 -7.1448364 -2.3419213 0.46078217 8.764427 11.472211 -4.0278125 -2.0954227 2.5227098 -10.331667 3.7442405 7.9203734 -2.3904772 -20.659088 -0.3633973 -0.76713914 -4.021089 9.3731365 -2.3740106 -0.8885377 -10.2819195 1.5069754 1.9634523 -7.0044155 -3.9859004 5.709287 -7.787515 7.7771835 3.2590187 -0.79388416 -4.690268 -5.198299 -2.51408 9.381499 -6.901989 7.5147824 -5.676814 -0.061970614 0.35325825 -2.3756964 3.1077554 10.287493 -2.0402505 -3.0821545 -4.613311 9.1452055 -5.96504 -9.486648 5.7916746 -1.0174668 -0.9737916 13.604489 -1.489244 -0.18195125 -1.476403 -9.997148 0.5397467 6.3862233 -3.6057742 -2.862651 -3.0237935 5.155843 -14.87355 7.2340035 0.79317075 -0.5669268 3.8751566 -1.3169643 -3.652866 5.9720592 4.4062233 -4.132171 14.734012 3.6632025 1.785247 13.090151 1.5062296 -1.2466997 2.7253463 -5.3276725 -3.6381161 5.096719 -13.955397 -5.4973316 -4.5386786 -10.725144 -1.3407792 7.047019 -8.330912 5.5662 -7.309669 0.7431811 7.931263 6.5396695 -1.8917071 -2.0013943 -1.2102628 0.68918645 2.1395068 3.936435 0.12195774 5.1799073 -12.456845 -6.749089 0.8296908 -0.01613912 -4.802762 5.7599864 3.233818 -3.858884 4.615798 5.842769 7.267465 5.158635 1.1361153 -8.496746 1.8314469 6.938526 -13.85991 4.7379737 -6.9291606 -2.076864 -2.323972 -8.912587 3.2046838 -13.954687 -0.22132309 -0.78627086 1.7638917 2.6288347 4.3229275 3.8469253 -3.1111798 0.24678704 15.875575 14.869199 -7.0494943 7.534385 5.173849 -2.4193258 -6.246289 -9.461345 -12.824665 -9.538505 6.4572887 4.5189457 -9.614967 1.9338077 -2.0748544 7.999388 -2.8143857 0.89636517 1.0908452 11.126272 -6.1388273 3.8705738 -3.0710576 3.731735 0.6822769 3.4859393 2.486992	Hamacanthin A is a member of the class of pyrazines that is 5,6-dihydropyrazin-2(1H)-one substituted at positions 3 and 6 by 6-bromo-1H-indol-3-yl groups. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp. It has a role as a metabolite and an antifungal agent. It is an indole alkaloid, an organobromine compound, a member of pyrazines and a lactam.
170295	0.44659483 5.921024 -1.0203862 -5.220432 -1.401447 -6.6979647 -4.7544312 3.8505123 -2.2926333 1.7737637 3.3726954 -6.558344 0.38826442 1.8970121 0.53009254 -2.1594667 0.9025424 0.20322967 -7.859934 3.2073312 -4.9114404 -3.4365942 -0.5573112 -7.5627484 -1.3163931 -1.0474607 0.5647463 6.064545 -3.4690738 -5.846981 -0.18845993 -3.8117101 -1.371544 4.7644434 3.6025667 5.2966385 0.20186295 4.7227154 -1.1624258 3.5013855 -3.2518978 1.0112355 0.5029796 -4.535196 -5.137334 -1.3795213 1.7816513 1.4231333 -1.6738622 5.547786 6.793375 1.1314934 1.8833246 4.0972214 1.0680034 -2.6534915 0.4147753 -2.4782429 -2.3106806 -1.340251 -1.159171 -5.1779184 1.7769655 6.395258 -1.2269955 3.3682992 2.7962327 0.36707333 0.83608305 2.391978 -0.09675446 3.3963604 -4.842536 1.0655077 -2.9048488 -0.6707624 -5.1624002 5.3457885 3.8446069 6.455621 -2.4796758 -1.8498213 0.6045829 3.8277988 0.65148187 -3.6762967 1.0972947 1.3111796 8.993291 -1.7018658 -0.4202883 -2.438303 0.2928545 1.5823845 0.4334879 2.2952576 1.2232354 -0.54375005 -3.529629 0.79817665 -0.16358864 -0.5053295 -4.51498 -3.1967955 -0.0017310083 0.16893108 -1.9505333 -1.8976684 -0.71157837 3.0061269 -1.8361992 -4.125792 -5.9627113 -0.91919374 2.987692 -1.0589077 0.8744566 4.3061585 2.5736167 5.6593575 3.1410594 0.3617761 -4.848013 -0.9257351 3.8242083 -5.93399 6.304704 7.3221345 -0.25561598 0.91191626 7.8002214 -0.03323579 -6.7869887 4.273975 5.0552354 1.0115596 -2.18147 -1.2395741 6.908615 2.8338892 -2.8971245 -1.0008186 -2.889983 3.0131054 8.4198885 -9.829732 -1.556136 3.3133302 -4.0777674 2.2437503 3.4244196 -2.9335914 -8.924487 3.0520828 0.36108756 -0.24112967 4.995708 3.1395774 5.0777016 -4.354345 -5.354286 -0.493243 -2.9724736 -3.8356688 3.4522028 -3.0320811 9.27611 4.1655126 -5.778291 -0.009789982 1.0281688 4.0285378 3.1227555 0.5272861 -0.3050465 -1.9717348 7.750498 5.177491 -6.614637 -6.503655 4.9957147 -0.9426843 -5.8863254 1.037286 4.174797 1.9857419 -4.4340425 2.68288 1.0735236 3.6953282 3.97762 4.0135694 -0.6209066 -2.1927364 -2.348957 -2.2512205 3.592569 2.630925 0.000265399 -0.29943314 -3.093017 -3.5573483 1.0094527 5.3862247 0.22468224 -0.8130467 2.7353327 -1.1115813 4.7932286 3.872992 -1.0220985 2.0092332 1.0781178 -1.2189071 3.1235828 1.4169431 -3.9809318 -0.33542663 4.2429733 -2.5757775 -0.50387585 -0.670961 -6.0139694 1.6572851 -10.519396 0.93002003 0.06415874 2.2611833 -1.6015792 1.0281737 2.602632 6.3392625 -1.9848017 -3.4574933 1.6667867 0.26821595 2.9625192 -0.45237482 -1.7178597 -1.2595696 -1.3288014 -0.62871146 0.46278942 0.22960229 1.5941703 -2.5929267 1.3842349 -0.33484668 -4.493122 1.9606332 4.5471807 2.9201157 1.3156438 -0.7325775 -2.5368009 -1.4718493 4.008888 -3.6957455 0.82087207 -2.3627675 0.68053186 -2.637168 -3.1364157 -0.68616647 -0.59540653 -0.15618964 0.88840866 -0.01184544 3.3743143 -0.28427857 2.1931608 -2.5194 1.2044268 5.08597 8.089339 0.20226711 0.6523735 0.57458353 0.98745424 -1.2541205 -5.2269425 -2.3416696 -1.3957117 4.1943445 5.379589 -0.32786044 2.087697 -1.6811209 3.6504076 0.38491377 5.805564 1.4434091 6.5000854 -4.5303993 0.73143667 -6.954246 1.1215334 -0.3326237 1.1956644 5.622555	Mono(2-ethyl-5-hydroxyhexyl) phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the primary hydroxy group of 2-ethylhexane-1,5-diol It has a role as a human urinary metabolite and a human xenobiotic metabolite.
10944306	-1.5728432 2.5145864 -2.3309288 -2.6009078 -0.6881579 -4.8604584 -3.9052901 2.1548724 -0.31856015 0.6664373 5.2967315 -6.528432 0.861832 9.146161 4.5361943 -0.7253322 4.2661843 -0.39292052 -8.63836 4.5834837 -2.2845483 -4.0749383 1.1562241 -5.0014687 1.2617925 -0.8419492 -0.27522346 5.9536333 -2.5796719 -2.8713484 0.13432753 -0.81545484 3.5671792 4.5261607 0.050091572 4.7403803 0.4106091 2.9095404 0.77363837 0.016067723 -1.2139288 3.3824458 0.28014895 -5.891714 1.2554756 -1.4724387 5.7099905 -2.859713 1.5767274 4.4488206 4.2590046 -1.2975317 1.9876842 3.85737 -0.8950334 0.26504207 -3.9753442 -3.7841225 -2.3933172 -1.3156593 -1.8115422 -1.0551525 -1.9555387 1.5021045 -2.4314132 -0.17360878 0.37915626 1.6879342 -0.9230469 2.9366407 2.5993202 0.4355668 -1.5725849 -0.48071665 -2.283553 -2.751418 -5.2915096 5.687854 6.238642 6.48294 0.9111219 -3.8604655 -0.12324266 0.40040824 0.50622463 -0.95690584 -1.627974 -1.5779586 6.053094 -2.0892053 -2.1377587 -3.2968364 0.18753657 1.3433526 2.0413008 1.8168511 1.6484944 0.3914823 -4.1786504 0.2066563 -1.0257405 -5.7413983 -5.4571733 -1.4033083 2.2960708 0.52100337 -0.16851245 -5.146238 1.3645538 0.2519582 -2.3757145 -1.888015 -3.438405 -1.4340451 5.1425977 -3.0282204 3.006561 0.8487786 0.94365805 4.8303843 2.6797407 -0.23566853 -3.6358228 -1.4806361 5.6872354 -5.336551 4.6296263 3.5805168 -2.4652934 1.5656315 3.4341764 1.7474033 -7.2727585 0.4620101 6.723336 3.8162036 -1.5694925 -2.3107784 4.0118313 6.1889863 -3.324946 -1.4267493 -3.3262043 2.3819482 7.6284537 -6.6310797 -1.8353128 0.8924332 -4.2384796 1.9427747 5.4843993 -2.4228067 -10.424635 2.0214581 -1.0960364 1.6210148 5.035821 1.1366571 0.63045925 -5.972849 -2.8888452 -0.4862832 -2.326763 -2.2398188 5.677352 -3.6134467 7.159755 4.4096346 -3.3859088 -2.4936073 0.3199678 0.9986106 5.103882 -1.2997681 1.4256704 -1.5897387 4.1200337 2.5783317 -2.8211281 0.87713623 4.9974103 -1.3268872 -5.258625 -1.532923 2.5845096 -1.617202 -5.711507 2.3401375 -1.2130342 1.3204154 4.530805 -1.0598104 0.66370755 -0.7915664 -4.578215 -1.556854 2.2829769 -2.2924848 -0.997997 -1.6785699 0.38203132 -5.055345 1.1189636 2.1775692 -1.490494 0.7531663 0.078876495 -1.6560078 4.892066 2.6930475 -1.7788936 4.917455 0.26481485 0.5089918 4.2443695 0.46130118 -2.323775 3.2294064 0.7818438 -2.383061 1.5596292 -4.392778 -5.636258 -1.0251579 -5.5387053 -0.88947165 4.9527917 -0.5553518 0.62401617 -3.728518 3.3488886 8.16585 0.39751923 -3.0929444 -2.5689695 -0.003943974 -1.5596232 0.412911 -0.018890236 -1.2725222 1.2201898 -3.4029229 -2.4804637 0.07215305 -0.12049526 -2.5883949 2.9308383 0.5259185 -2.9818616 0.9471483 1.2092326 3.9908261 3.3271577 -0.35246226 -3.0706906 -0.47857493 2.0850039 -3.511292 1.9898766 -5.1897125 -0.63151854 -3.6127024 -4.529409 3.1945577 -5.8134685 0.42119443 -0.67173916 0.48725754 -0.3554118 2.588664 2.3170185 -1.8888805 1.1561545 7.3930717 6.5982375 -3.5691361 2.6657193 4.1568503 1.2173386 -1.044968 -6.3915076 -4.6937046 -3.5104551 4.731041 3.6497061 -3.8342707 3.4596617 0.43955803 3.9754944 -0.0065703094 1.5374146 0.26767057 5.5161357 -3.009598 0.78390634 -4.02165 0.9600522 -0.7066847 1.4412161 3.9781132	2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2, 5 and 7 by hydroxy, methyl and methoxy groups respectively. It has a role as a bacterial metabolite. It is a naphthoic acid, a member of naphthols and a methoxynaphthalene.
132282123	1.5156344 2.7713106 1.4358912 -2.6467323 -0.6259518 -6.5806236 -1.0065453 1.6878386 2.3955305 2.7987478 1.0676908 -2.2476656 -3.2471693 2.2915592 0.3127598 -0.87930775 2.4484048 -1.1668453 -10.319206 3.6711864 -4.7039666 -7.8716836 -4.279916 -5.085688 -4.1924186 3.0098987 0.93731576 5.756025 -0.7567874 -3.840027 -0.21818046 -2.8934495 0.74028885 4.773292 8.006432 1.5458331 -2.3096597 7.6270957 -1.666454 2.4153547 -5.550372 -1.0199306 1.3253342 0.11103457 -3.1629097 -0.15888163 -0.18595497 1.2797482 -0.2698824 7.2942863 4.456775 -1.6096872 5.115866 1.133393 5.677732 -0.3383124 -0.092751086 2.1620367 -1.227238 -0.43435258 0.7511181 -4.035717 0.080553405 5.77192 -0.38709688 -1.1759111 1.5260193 0.9116458 1.7853465 -4.0791564 0.5382239 2.3988526 -5.7497873 2.5671594 -0.9294112 -2.419023 -6.1279607 5.083292 0.08638943 2.171083 -6.048637 -4.2731566 -0.788724 2.0985117 2.622215 -2.0215058 2.393422 1.7842672 5.0803394 -2.5873911 -0.63000786 2.361051 1.155734 0.44058973 -1.7981457 -0.8353096 2.7547574 -0.6184864 1.584092 -0.7345841 4.502222 -0.24372634 -4.788559 -1.8610272 0.9990006 3.3986454 -1.2695482 -1.9078103 0.53243315 5.0797377 -4.5456705 1.8891397 -0.6567311 -0.16049585 5.808987 -3.417363 -0.3774495 1.8256669 4.7205114 3.8559947 6.006509 1.0238099 -5.596151 -2.1668718 2.4023075 -10.819138 7.1153326 4.556284 -4.3276668 3.754609 2.9897363 -1.4290743 -6.727612 6.0678678 8.15504 1.885284 3.4983885 0.2340533 8.502983 5.038897 -4.006314 0.36201978 -0.19424206 3.4158726 8.81989 -5.662842 -4.087595 8.853996 -5.9020452 1.7387885 3.4782999 2.2676446 -5.062071 0.30340704 -1.9779952 2.6578758 8.2911215 5.739617 9.354112 -2.517955 -10.343168 1.0156945 -4.3549604 -2.4293091 2.356776 -1.8922889 9.62322 5.919678 -5.772394 1.9934695 4.0368385 5.8044405 1.4853315 -0.25063527 -1.2480391 -0.827143 7.8099623 5.7608886 -3.1182203 -3.8706622 -0.9668207 0.86586654 -5.413215 1.2410773 2.4903426 -0.30105215 -1.046532 -1.809715 1.5818046 2.6669703 4.3317027 6.5734987 0.3092627 0.7030064 -0.93675303 2.769347 1.2441043 2.7318587 2.149688 1.1587458 -2.7188563 -0.1500158 3.7465632 6.7865667 2.034425 -2.2410474 -0.57538396 0.2783698 -0.5028495 3.3317566 -0.10842353 -1.5981218 -2.467482 -4.385266 -0.33939886 2.4597368 -2.2986557 -1.7243425 2.0671048 -1.8917487 -0.9627358 0.87125856 -2.21731 4.2390957 -6.6171885 -2.8844476 -3.8440707 1.2700176 -0.63135344 1.4306239 0.62922406 0.9914441 -0.73657185 -1.0684483 -0.5377799 0.80168873 7.676262 -0.32002926 -4.705766 -2.355468 -0.3582564 -1.0594673 -0.5086178 -0.63734555 4.322108 0.41663224 1.387305 -0.93470764 -1.4871991 -0.62016624 4.2211976 1.0896418 -2.2258735 2.5228345 2.063444 2.0477383 3.3994443 -6.739836 -3.2993531 -0.61880684 -2.1666157 -3.2641153 0.038561165 -1.4909557 1.8491435 -1.0731018 1.8600092 -1.3891631 5.0829587 -1.458778 -2.090905 0.13594183 3.0806649 0.85753226 5.5578647 5.8663354 -0.35046297 -4.105657 1.2552543 0.35701782 -1.7059709 -2.1321347 0.17995022 -1.3168414 4.337835 -3.4455454 -1.9283977 -2.3974853 5.8532624 1.6098628 3.8956885 -1.6780316 8.151193 -1.133231 1.3782356 -7.5968604 0.4931404 -1.1671021 3.8883479 3.4690602	Oscr#12(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#12, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#12.
91762	-2.740801 5.9868536 -3.8374186 -5.0358253 1.7111529 -7.971853 -7.9897823 3.3427749 -1.781895 1.7924474 8.499256 -6.885121 0.48754406 5.940895 4.5403085 -3.8756235 2.105074 -0.30901307 -12.168968 7.0653534 -6.3330207 -3.8306887 0.8486655 -7.104978 -1.5738252 -2.0191665 0.7964511 6.3969426 -3.9390054 -4.8988667 -1.1189083 -1.1614015 3.1248322 9.155966 0.61011904 8.010649 2.543415 3.9108553 2.7730906 -0.3997986 -2.5840812 3.2296233 -0.39123577 -3.531115 -3.9093394 -3.887181 8.23693 -5.892113 -2.575163 6.474473 7.1806903 2.2936053 5.5018272 5.393606 1.3762305 2.1779473 -4.080214 -1.3401387 -6.021692 -2.355429 2.2677207 -0.4087446 0.6492361 2.6557002 -5.124374 1.6677841 2.058558 3.2289448 -0.7145211 4.3802104 2.7579129 1.9570974 -5.8413234 -0.2973398 -4.7149534 0.20994225 -7.3730826 6.1334915 8.357404 10.625023 0.16566117 -5.687861 -0.09285867 2.63681 -1.1447612 -1.6913409 -4.6739974 1.0464742 8.430032 -1.6007993 -3.7601948 -5.8741274 -1.5443176 5.075909 1.1310201 2.0598316 3.9412694 -1.9509518 -6.0758233 2.5422087 -2.0344582 -3.2754478 -7.558772 -1.4654218 2.1466844 -0.6333114 -1.6885 -5.498635 0.7269494 4.5526037 -7.4038687 -4.10833 -5.138419 -4.045968 5.053581 -2.5723865 4.6043577 5.332421 -0.6503223 8.546195 4.959068 -4.8059425 -5.6511254 -4.3179593 9.601947 -4.3799376 11.898366 3.1154747 -1.9882426 3.81861 6.3618746 -0.17936361 -9.597555 6.9217086 7.8299417 2.1656816 -0.99576277 -5.374933 5.8242164 7.4139194 -3.0894608 -3.718018 -2.8144655 2.5843158 9.693367 -8.356346 -5.636457 4.790831 -7.8206778 0.33179757 8.849116 -4.75467 -7.87537 1.0936191 -0.232461 -0.47191024 5.855277 -1.1523321 2.0571196 -7.3789463 -2.9824538 -2.6098762 -8.285206 -0.4773882 5.952488 -6.9636354 11.653352 5.2869563 -5.9118094 -3.5216012 1.4672679 -2.0610511 8.012068 -1.5552062 3.6568627 -2.8402588 6.8689218 3.0013545 -4.6103606 -1.3932903 6.6484723 1.2916185 -3.2954566 0.38402444 5.0604863 2.2312677 -6.5303063 4.3111553 -0.7499306 -0.045508694 9.639854 -0.9858774 1.2961271 -1.7485324 -4.165011 -3.9269729 3.0722241 -2.4424796 -0.03651017 -3.4284549 -0.061121374 -10.245776 3.6493492 6.127834 -1.2648137 3.3457084 0.8799403 0.045577303 8.316347 5.521799 -4.247766 7.960852 2.976338 4.544618 7.1348886 3.7226043 -3.8134823 2.1265037 -2.1516192 -0.63941485 2.1602902 -8.635107 -9.868065 -0.46397847 -6.3552556 -0.6524965 6.75006 -3.6158514 3.5169196 -1.9455968 0.15056318 11.378876 -0.63960314 -4.042603 -1.2706597 3.6259713 0.6989347 0.11171951 -0.19426164 1.1361198 1.8108277 -4.8238907 -2.7871356 -0.12495157 -2.6425679 -1.939566 7.3816404 -0.7959581 -4.239718 1.1614826 2.2260716 5.7833147 7.142518 -1.4022475 -8.151895 -0.28404522 4.653756 -3.5073123 3.6595855 -5.848002 -0.8304858 -3.727297 -4.431893 5.2853293 -5.2875943 -1.8987645 -1.9439673 4.5152164 1.6671883 3.80322 2.5620775 -1.9802544 4.425201 10.469428 11.848096 -7.6556396 3.2522478 3.6740265 1.4831753 -0.47264025 -8.604028 -5.8126774 -2.8362138 7.63117 6.3395667 -2.8843455 6.838254 -1.8788757 3.863153 -4.387793 5.9614697 -2.0761802 5.8467836 -4.795025 1.1232466 -4.7789516 0.41740155 3.6267164 1.9385489 4.0755825	Chlorimuron is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a (2-carboxyphenyl)sulfonyl group, while the other has been substituted by a 4-chloro-6-methoxypyrimidin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding ethyl ester) as a herbicide. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of benzoic acids, a N-sulfonylurea, a member of pyrimidines, an organochlorine pesticide, an aromatic ether and a sulfamoylbenzoate.
54692918	-1.8654693 3.847842 -4.2067623 -13.047859 -7.570386 -6.674511 -7.7232184 6.1972013 -5.5375385 10.930297 11.50538 -11.065536 8.917101 8.973651 8.306272 -9.634708 8.043267 0.5347878 -20.39958 -6.303178 0.27091396 -9.260561 -4.03655 -15.967666 -4.82142 -1.9823351 3.5839624 24.884495 -7.731066 -10.060135 -1.7288088 -1.9591419 6.170318 4.8147407 11.652375 9.437742 -0.7654473 7.541486 1.4618613 0.5452115 7.052071 -3.631209 -0.7664752 -13.517483 -8.55041 2.789857 3.1360538 0.21228284 -1.503731 9.203269 12.201775 -6.2693906 12.777629 14.687585 7.5789447 -3.5201206 -7.042479 -6.567365 -2.892161 -9.496632 5.5188575 -9.868812 -0.90511644 14.587668 -6.395897 4.731739 5.233901 -4.088805 10.04647 2.0512655 8.885206 5.0415626 -15.162178 2.3131046 -6.3429246 -0.43848 -11.676208 6.7381716 10.163952 -2.7719426 -8.080715 -2.4187489 -4.44807 5.721623 4.094908 -0.7843242 -0.7753665 -4.3753257 12.417012 -3.323182 -3.0422142 3.4178393 13.045244 1.4685574 1.6445726 0.5197718 8.767645 -0.20500399 2.075237 -2.547978 3.6257703 -5.47775 -13.169468 -7.495599 -5.0718684 6.804032 -1.0389268 -4.942213 8.607724 5.758133 -4.6522694 2.8728595 -16.603947 -3.304662 -1.595508 -6.8778205 -4.004298 5.639789 8.565252 19.024443 13.8357725 1.0696101 11.88348 4.7395883 5.295794 -22.413868 13.722481 13.958834 -4.233568 11.694121 10.092466 -1.9767596 -17.188803 8.674122 16.115307 0.13991341 -2.9041395 2.71752 26.995934 15.906661 -12.247555 -0.73577905 -4.353777 10.469165 11.299393 -35.08875 -5.098695 3.555885 -20.523598 4.07584 -4.9771214 -2.5923533 -26.331776 10.24107 5.407385 -1.6699139 11.421247 15.154658 21.454302 -11.262148 -21.744812 4.643176 -2.839552 -13.605481 8.642481 -4.1545777 4.863283 16.322777 -11.406613 2.233433 5.989799 13.645085 1.3570784 4.4876304 -6.5641766 -4.8787155 17.73228 14.426457 -9.617184 -8.256121 3.5886767 -0.67024297 -13.696198 -3.0358891 12.916621 2.879806 -10.845872 3.4205904 1.0370044 4.512376 2.1205084 15.700145 6.472872 -4.16266 -1.3373652 1.1329995 11.260202 -0.5532376 3.4828668 5.2985525 -0.8507534 -1.9509989 6.8188133 8.483519 -3.082749 -3.6684601 4.7375507 -6.8520665 6.301597 2.2424011 -10.629932 8.904969 1.5416214 -13.626566 9.714066 -3.9228766 3.2359936 0.28683156 11.88831 -3.811316 1.7768543 10.9607725 -13.881687 6.7227073 -20.165936 8.810738 -1.3387094 2.5853512 0.030792978 1.271569 3.3533497 7.5322046 -5.9908857 -10.174015 4.322286 2.3009353 3.0769527 -7.396942 -5.4076486 -10.9278965 -1.8467586 2.9973853 -1.8978633 -4.66211 -3.5132189 3.3187904 2.8560834 0.9971738 -6.8335075 12.353747 4.8666124 1.180178 3.42873 1.7888805 -0.09747172 -5.724098 8.929466 -9.752447 -2.7188127 -7.722116 -2.9872234 -17.758232 -8.320211 2.5953898 -3.414526 10.188963 4.8676085 5.908272 5.8504324 -2.0511532 -5.541932 -5.1550126 7.174425 11.899966 4.6260414 7.6068926 1.2507145 4.977789 6.5144043 -0.9986319 -19.74746 11.804551 -11.202914 0.13846591 11.6022835 -4.3423486 0.5492321 -2.0656579 16.64308 10.540192 13.211916 6.3085175 10.512054 1.684558 0.5897338 -10.176163 4.3565803 5.8009324 5.667237 6.39574	3-hexaprenyl-4-hydroxy-5-methoxybenzoate is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid.
5461001	3.6644464 3.7490282 2.3215897 -8.140928 1.132486 -4.523258 -3.1995637 6.352092 -6.803036 4.8509097 6.5375276 -8.332248 2.3126025 -3.5451195 -2.190868 -5.509933 -0.9800014 6.7811427 -9.045432 -1.3167964 -5.4221296 -3.564954 -0.03450431 -14.673081 -2.5962927 9.206742 1.1468307 10.085085 -6.219515 -6.2075567 0.04515496 -6.4423127 -0.70044434 6.466252 8.355402 6.40414 -5.1029835 15.395753 -2.4931412 9.092783 -1.9376702 -11.172295 -0.2090743 -1.8604184 -10.78426 1.146834 -2.8762069 2.9835284 -1.5165902 5.8539605 8.13265 4.3525324 7.4670568 7.1506515 4.5743647 -8.31786 1.5425582 -2.1641371 1.0351614 -3.397342 -1.3670511 -11.438907 -0.34083247 13.474542 7.2742515 0.57485807 -0.8665492 -1.8571132 4.492781 -4.419194 0.8444824 -2.5322316 -5.050739 5.3349867 -2.8738225 0.8140399 -0.6900993 6.1380997 1.8336935 0.9259206 -6.99839 -2.3128247 0.83833927 7.992333 2.0079021 -0.10993414 2.2847664 3.3707695 11.72737 -6.8923135 2.683365 8.146715 7.0726647 -1.981082 -0.16344373 -1.5748657 1.2590289 -0.043797113 5.7117267 8.039879 5.735256 4.582262 -5.6610913 -0.85159624 -10.548604 6.668336 2.0536175 0.9660213 5.238299 9.531174 -5.1789846 6.8709154 -9.867869 -2.2486844 0.82082045 -0.5387121 -1.6083424 4.0001483 6.9800124 10.891203 14.187375 3.2934976 -5.4339886 -0.58515924 4.4392285 -17.000875 7.072403 11.999078 0.7815487 7.211255 12.891402 -9.316729 -3.981721 3.5216799 7.071775 -3.2054696 5.7764115 2.519954 14.789695 -0.35136163 -7.152072 1.7619321 0.99442756 5.9258633 11.371962 -16.806812 -5.5196605 11.687847 -8.953467 1.0441122 2.2042143 -0.58212215 -8.305962 2.6621497 -5.570154 3.7516193 5.6254725 10.7872925 15.880023 -0.58101344 -11.9187 3.8630958 -5.515685 -8.3536 8.907417 0.59551644 4.447136 11.117402 -5.0904493 8.491427 4.0106897 8.86443 -1.6852561 1.8101522 -2.21915 -0.5584726 14.005516 4.7225375 -12.414444 -13.567461 2.2202086 2.1743987 -4.672961 1.4705817 8.067589 4.7292514 -3.247776 0.6239843 5.7360315 10.521009 2.6414356 14.560406 -3.5651057 -0.74658525 -1.4407401 2.6898096 1.7612805 7.7235823 6.2689734 1.6755569 -7.6850176 -0.49348536 3.928362 3.7165668 1.5743575 -9.21068 1.2624975 -0.116303444 0.8017284 0.2407104 -5.6702604 -0.1881238 6.2961464 -11.161326 2.0398798 -3.4525595 -7.491233 -3.6602883 9.153025 -4.0067124 -3.8102326 7.39661 -6.4081907 5.430221 -20.420359 2.7998438 -5.1963563 -0.5013301 -7.615282 7.811763 0.13694423 1.8514369 -5.8834906 -4.962702 1.317735 0.5721187 12.832582 -0.7927481 -4.4410257 0.5987022 -1.1723219 -3.6695135 3.099856 -2.8196554 3.020387 4.2148337 2.7072103 -1.6728476 -4.8976274 9.528227 7.6353807 -1.4438356 -1.8336709 2.8652546 1.9089673 -3.5981894 7.9886065 -8.040849 -8.16031 -6.1017733 2.5483952 -6.5448256 -1.189731 -4.6740813 5.315328 0.7757658 1.2054015 -7.7719855 8.961045 -3.4190946 -6.7705283 -4.06587 2.7504697 3.9486413 -0.7799333 12.406426 -3.2927804 -3.593292 7.366223 -5.854346 -6.911998 -0.040466398 -4.0679245 -3.6567352 9.425079 5.395028 2.0837896 -1.7632184 7.209579 7.1475205 9.878571 3.4297655 5.7746263 0.073368676 3.9643335 -6.621418 6.499144 0.068481356 4.827392 5.367127	(15Z)-tetracosenoate is a tetracosenoate that is the conjugate base of nervonic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of a (15Z)-tetracosenoic acid.
5411	-0.7084273 4.8727446 -2.1557474 -3.5965798 2.4293852 -3.2600775 -4.1352615 4.06065 -5.2223606 4.2241898 4.8293037 -4.3560114 1.8562539 1.740528 2.8375206 -2.5291655 1.9234791 0.52177405 -8.189222 1.8384287 -3.944476 -2.7758064 -0.57111096 -7.744103 -0.18893856 1.637923 0.06785309 5.9388504 -1.8503098 -7.492382 1.0116745 -1.8949182 -1.0282185 5.3908567 3.02774 4.093513 -1.1256759 7.57546 -0.05760323 1.4545801 -2.5280602 0.01958393 0.88681906 -4.3878574 -3.1694956 -1.1225553 3.3625915 -1.5101182 -0.6394479 4.769579 5.538013 -1.0164711 4.0404735 2.7304254 1.3655641 -3.2326384 0.90470046 -3.2387362 -2.2363982 -1.0728518 -1.8638905 -0.9192307 1.6160327 5.122703 -0.7540034 2.3812678 0.5904457 -2.6470175 -0.21949261 0.93445617 -0.7661944 0.48648986 -3.7943332 3.5210013 -2.083367 0.3880903 -2.7556052 3.233812 4.6158442 3.6220682 -2.237269 -2.191701 -0.46834326 1.9760361 1.0719361 -0.9861195 1.7668661 1.093587 7.0807047 -2.1196973 -0.40702835 0.33170375 -0.33769143 1.3717283 0.7861661 -0.045681715 0.87518466 -1.6142241 0.7643187 1.4190407 -1.2042985 -1.2512177 -2.4910932 -0.71132934 -1.1717168 2.3852441 0.6517927 -4.099996 -0.063502535 4.6807976 -5.2397304 -1.660967 -6.56713 -2.8697 3.9618804 -1.3143007 1.6850252 4.7188935 -0.58242404 5.5049 3.3982313 -0.27125424 -3.176964 -0.597021 4.946599 -8.513025 6.2511616 5.7508144 1.1561425 4.8482533 7.9592023 -1.6456026 -7.3418946 5.031555 3.995569 2.219493 -1.7408627 -1.923048 5.179183 2.7751448 -3.8178911 -0.109074004 -1.002158 1.7799702 5.47229 -6.9417443 -1.0523295 4.0778956 -6.358431 2.4498177 5.063146 -2.898815 -6.3622127 3.6578321 -2.2821352 -1.9524981 3.515826 1.4311898 5.6159344 -5.001909 -4.2782397 -1.047987 -5.756492 -2.8916388 5.3079386 -2.1605082 7.347685 6.8017297 -4.8025475 1.6914786 2.8139062 2.4200613 2.9173813 2.295193 1.6055092 -3.3383558 6.589775 3.646843 -8.940917 -4.0097256 4.8672915 -0.598461 -4.7021437 0.77375066 3.6202362 1.302156 -3.868698 3.129421 -1.3047678 1.8766689 4.9473457 1.8467638 -0.637394 0.39514264 -1.3304043 -2.2402866 2.3833737 2.2878125 1.1175618 1.3755935 -1.031667 -6.121545 0.95144886 2.3611722 0.6306751 -0.54501736 1.5033939 0.8493273 1.8346512 2.6523354 -3.1890028 3.7671072 4.594046 -2.595648 3.8353882 2.6401117 -3.3655374 2.1945243 2.0581431 -0.8651712 0.47644368 -1.9868014 -6.365922 1.0537441 -7.550701 0.6985822 2.0770333 -0.14745256 0.008570969 -0.49862474 1.198913 4.939754 -1.9425007 -3.3706064 -0.4724995 3.3684828 0.7263976 -0.5066029 -0.062375303 -0.031705823 0.68742585 -0.3123724 1.0207325 -0.49390292 -1.7389141 -1.1582325 3.9026656 0.24939395 -3.5064337 3.7988608 4.44526 1.7230339 3.377738 0.960133 -2.922946 -1.3848214 3.77665 -3.9871807 -0.32817417 -4.615725 1.7751081 -1.4078035 -3.370688 -0.8454547 -0.6937065 1.1863742 0.40168363 -0.049946085 3.510846 2.475864 -0.91028166 -2.1517198 3.0449739 4.719791 7.121646 -2.4626002 -1.3075904 1.0194578 2.7014863 -1.1029384 -6.7406716 -4.682541 -2.598785 3.5541263 3.6771944 0.14492626 4.6819663 -2.3659596 3.6932192 0.6418805 3.7373886 1.5463278 5.7267013 -1.5678092 2.6092694 -6.388524 3.0235035 2.0313997 2.4122763 3.5320978	Tetracaine is a benzoate ester in which 4-N-butylbenzoic acid and 2-(dimethylamino)ethanol have combined to form the ester bond; a local ester anaesthetic (ester caine) used for surface and spinal anaesthesia. It has a role as a local anaesthetic. It is a benzoate ester and a tertiary amino compound.
44258704	-3.645422 2.1098855 -2.5502205 -2.0150383 0.06026875 -7.997006 -5.0252814 1.3412775 0.38571495 0.4602278 9.434165 -9.387716 -0.170083 15.407174 7.9283514 0.56333244 6.402135 0.0033613145 -13.7871895 6.9174347 -3.593319 -5.998122 1.0304674 -5.344798 1.0823554 -1.9929695 -1.4989331 10.033586 -2.568114 -1.4873068 0.86832845 -1.105182 5.471833 4.6416125 1.7124989 5.018283 0.043666355 2.2689102 1.6956491 -3.0294812 -0.038018227 3.3051777 -1.7918568 -8.039974 3.579129 -4.243159 8.965714 -5.7917604 4.0247955 7.8101387 5.9864917 -0.71316075 3.621195 5.51186 -1.6750385 2.5396643 -6.613859 -4.3675222 -4.286441 -2.7832925 -3.4967728 -2.616663 -3.0365791 3.2221186 -0.53166693 -2.3038485 1.616831 1.8854965 -0.85174614 5.723697 3.4033995 -2.8345225 -0.65383494 1.7644333 -2.5315104 -4.8353934 -7.3384776 12.84565 8.885783 8.799431 -0.5206574 -5.976187 -0.13495041 -0.8829275 1.5175396 -0.96259683 -1.8649311 -3.740587 12.066793 -3.7766135 -2.7294776 -7.2720265 0.997082 -0.15647732 3.2475586 2.3718338 2.6293807 0.084447905 -3.7616405 0.037806347 0.25284284 -8.459444 -7.998886 -3.4728522 5.177702 3.159983 0.29512522 -5.8503003 3.506032 -1.2067678 -5.5536427 -2.1038716 -5.27256 -0.19955398 8.533053 -4.6201124 1.3116764 -1.8965012 3.1179476 6.9421334 5.127726 0.88467294 -6.100268 -1.9588076 9.163162 -8.047171 5.6635737 5.107176 -6.8397 2.959452 3.6726532 1.9014945 -9.706066 1.712319 11.721881 6.111348 -2.3345547 -4.0376225 3.774235 8.611466 -4.329794 -2.2655091 -3.4658494 5.823133 11.596567 -7.6564064 -1.5680584 1.108373 -6.512745 0.5477529 8.992797 -3.2164404 -15.484561 4.1333513 -4.7174063 4.016343 7.1405525 1.2174026 0.7934688 -8.877677 -4.2615166 1.0146242 -2.1538005 -4.4219894 11.313823 -3.9063582 12.396019 6.994307 -3.1457527 -4.421273 2.095464 3.5240889 6.7895145 -2.3526204 1.9468758 -1.5466486 4.975363 0.8929499 -4.9109373 2.548659 4.944521 -2.405115 -8.492575 -3.9167597 3.8686967 -2.8918235 -6.8086934 4.4955926 0.040159002 1.1680012 4.8252654 -1.6398067 1.6512845 -0.067643255 -6.672356 -0.53767514 4.065557 -3.2749796 -2.2015808 -2.484705 1.4951302 -8.636475 3.0336502 3.282524 -0.5849571 -0.25205895 -1.7580462 -1.4215872 5.603157 1.9679897 -3.5470881 6.414545 0.26512456 -0.42134994 4.1351576 1.5354964 -1.8033636 6.237188 -1.1935507 -3.9653242 2.7686727 -9.123098 -5.585279 -1.3228726 -7.331567 -2.4357982 9.469255 -2.6410515 2.5443525 -5.6206512 5.0056705 9.795702 2.3095043 -2.5705972 -4.318597 -0.44317886 -2.5939605 0.4749898 -1.3430512 -3.1517298 0.88119495 -6.3932433 -5.0022464 -0.88558257 2.9050457 -1.3522457 4.3886986 -0.9152097 -2.976664 1.9041908 -0.30315548 5.9211535 5.562365 0.23714817 -4.4024367 -1.1727526 2.3737924 -7.939977 2.2058756 -6.2056255 -1.286024 -5.780372 -5.962118 5.538473 -7.133376 0.0069461465 -1.4611802 1.1230432 0.83243406 5.6425385 5.540209 -4.029122 -0.09459217 11.12948 10.841892 -1.7717848 5.947744 5.4134974 4.0235157 -1.2382199 -11.213051 -7.660288 -7.701493 7.8620486 6.534263 -6.194278 4.930355 0.41179234 7.428822 1.7925433 1.1370499 0.7869124 9.002101 -3.1609428 2.685804 -4.7426696 1.5814369 -1.9835918 2.6526778 5.2954216	7,3',4'-trihydroxy-3,8-dimethoxyflavone is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 7, 3' and 4' and methoxy groups at positions 3 and 8. Isolated from Mimosa diplotricha, it exhibits cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone, a dimethoxyflavone and a member of catechols. It derives from a flavone.
69619	-4.1682506 5.7594285 -3.7110956 6.0353146 3.6812413 -1.0736005 -15.986917 -7.6948442 -5.1560373 14.010351 13.108967 0.059984237 -9.980883 18.95435 -12.89217 6.5511723 22.376448 -12.391932 -18.403685 11.138678 -30.026499 0.7559534 11.140053 -8.329584 -17.097479 -1.8045919 6.892082 6.6413226 14.117717 2.9138365 -12.829138 13.399581 8.909145 16.17437 -3.5666528 0.88902634 30.525465 1.9957697 -8.287533 -2.769652 -9.308806 -7.867605 -2.0948074 -5.2053227 -17.520737 -6.173813 8.834997 -9.103271 3.2702227 -5.750564 8.587878 19.477104 12.941192 -7.993999 -0.84367776 16.38526 8.455795 -12.554852 -6.537591 -10.543545 18.478502 -0.26664388 6.3596044 -0.30335173 3.5616565 1.2467009 11.380444 1.926239 13.643593 2.9770184 -9.428293 11.222234 -0.26407632 4.882523 -7.622109 -9.792532 7.112959 2.0171015 19.62878 -14.709681 19.195152 -1.8665129 -3.6000695 -2.4718328 12.642894 -11.887405 8.4269905 7.2246723 19.979767 5.866835 -19.814426 -25.050451 9.892958 -0.4700214 -4.9940486 4.059129 15.320764 -2.8295484 -3.5465326 13.83838 14.638995 1.8261942 11.057904 -2.5340936 -14.595617 15.528189 -1.7088681 21.997538 4.815446 12.611546 -15.65322 1.8622304 4.807199 -7.6257625 -16.289032 -9.244808 -24.04969 1.3541136 1.89582 -1.4400057 16.411959 -13.893581 -13.326177 -8.212227 -8.193849 -9.755122 18.10206 16.046858 0.10151237 17.407013 8.302485 -13.6756935 -23.832151 14.42912 13.533891 13.1164875 2.769447 -7.5065 2.4592686 -1.5678207 -2.5962932 10.850119 15.457245 24.477303 16.83321 -29.998703 -12.470261 14.745167 -12.058685 6.895103 -6.109949 -19.848068 1.5331609 19.895546 -5.499315 -7.4562626 10.141715 18.395163 2.3208501 0.41631085 5.214763 -1.4852414 -5.0423203 0.70766854 -17.632296 -4.0793524 19.832932 -6.7553935 -6.490573 -6.426329 -5.7167125 2.2448242 20.670565 1.1684211 22.588182 -20.742357 24.555964 2.4871516 -2.9724293 10.406612 21.04227 7.906551 -0.17452753 -7.514953 19.999767 4.0445685 -17.473244 2.4659913 16.299427 9.445488 28.222382 12.838851 2.568265 -24.41551 4.312584 -0.112284064 7.315712 -5.675943 -9.574147 18.667711 6.027578 9.959211 2.9017105 4.0865936 -2.942334 4.5366416 -14.011823 -11.812406 9.78545 4.8556476 -7.286355 7.275797 0.51435435 11.756797 16.498505 10.8806925 -10.733891 10.125165 -18.94983 -2.3235145 11.638893 -8.65327 -9.639511 -16.122538 -10.699413 -10.30883 -4.553012 5.397845 9.205708 0.9724577 13.822282 30.597208 6.8991756 -5.694107 1.7650338 12.066238 -6.419973 12.054635 3.6256676 -8.308741 3.0810306 4.440233 -3.0560756 21.202642 2.6824677 2.7710204 13.739216 9.764936 -19.09855 -3.2525172 4.721884 21.300476 22.476162 1.3763969 -20.42892 5.3288307 4.9247026 -15.985088 2.0667756 -2.4365325 -7.3305345 7.91312 -4.0726147 -1.9535403 -6.1679587 -12.655897 8.529096 -4.068821 5.08777 -2.3677754 6.668189 1.0032457 16.011124 2.4709494 33.187313 -5.4735208 -1.1635647 -1.0053074 -5.086482 -8.311601 -20.881632 7.4518175 -25.10785 5.670027 8.878859 -0.62662864 -14.420571 -22.602512 -5.5730495 14.109085 14.815922 11.166285 14.702857 -5.503612 7.748913 -22.315393 -1.263841 29.490715 10.283456 6.8736887	3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-decanol is a fluorotelomer alcohol that is ethanol substituted at position 2 by a perfluorooctyl group. It is a primary alcohol and a fluorotelomer alcohol. It derives from a decan-1-ol.
46926233	-2.5451725 4.9860716 1.470455 -1.1341559 -1.2912228 -15.223159 0.36181283 0.59068227 8.859503 4.9012017 -0.18276803 -3.4388692 -5.7669797 4.1449614 3.8482354 -2.5519075 3.7462075 -6.958713 -15.931963 8.934745 -5.557957 -13.614092 -8.7977085 -4.7495756 -5.341918 1.5540364 3.5371141 4.985172 0.942685 -5.9086423 1.436181 -3.7410908 2.3239293 6.675926 11.221819 1.5894285 -2.6936696 7.714282 1.774491 2.680787 -8.117454 4.1715207 0.7319261 0.5153601 -1.1358604 -0.99279976 0.02327197 3.079727 -2.7301354 14.415027 8.572853 -2.2840242 9.170326 2.8726015 11.670439 0.4660787 -3.1808534 6.2512994 -2.8695335 -0.9603958 4.857934 -6.2297606 -0.34576172 4.0383983 -5.623877 1.4023868 4.674445 4.5329423 -0.9079037 -4.604909 2.0549867 3.0116103 -8.919595 1.1007923 -1.6202726 -5.8705335 -12.941014 7.414263 1.6346188 3.5142198 -7.2402773 -6.2990136 -3.1451385 2.1872437 4.995568 -3.4118705 5.1237364 2.4382062 6.8280096 -1.6941681 -1.1533602 0.9882648 -0.99578065 4.392877 -2.4861126 -2.686355 6.871492 1.9043941 -2.1829696 -3.2995682 7.1904807 -2.6007624 -11.183854 -0.9216503 6.585584 1.4233043 -1.9387755 -0.37158835 0.49671662 2.6294754 -5.5819063 4.022647 1.119322 -1.0636871 11.222782 -6.9219217 -1.4865708 3.9250333 8.319903 6.626586 7.902389 0.41375 -8.223439 -4.5187054 6.1174946 -13.436624 13.2425 7.01284 -8.667716 6.076819 2.5243497 5.5565467 -11.161962 12.601812 16.40934 4.010013 3.2760127 -3.2770946 13.538942 10.885898 -5.076356 -1.0118833 1.6480292 4.1307826 16.794706 -7.509947 -4.529579 10.907838 -8.368248 0.88689864 5.945923 1.7648258 -8.886768 2.9217918 1.5748329 2.291918 14.8150835 5.9584146 13.318154 -3.2459383 -14.601931 1.0337785 -6.3012843 -0.64127874 4.8761272 -3.8673015 19.95107 5.7469683 -11.017319 -0.44637558 5.8053427 7.8627615 7.642575 0.014100984 -1.7244506 -0.14896896 9.983642 11.26814 -1.2813692 -1.5697058 -4.978295 1.6961849 -8.592678 -0.19917049 0.49586526 -3.902697 -0.96965176 -3.8308582 3.3434596 0.7261576 6.0551925 4.014893 2.0071757 5.5429516 -0.8803176 4.49731 2.97142 0.90724695 1.7725596 1.6236311 -1.2951655 -3.5465527 3.5725653 11.083901 2.66704 -0.6610154 1.0775266 -0.27558863 1.8104596 6.5719686 1.1966863 -1.2721618 -4.352222 -2.5360336 -2.6396177 5.8300614 -3.8003788 -1.2699012 3.8210132 -5.1404824 -1.1749948 -0.78758234 -3.2506015 8.0994215 -4.5595064 -7.521574 -5.915353 3.2500627 1.6440737 3.20336 0.9925543 3.422565 1.8547862 0.2297206 -0.90412915 0.5316917 7.063634 -1.4499252 -9.258344 -4.727725 -2.4420722 -1.8398495 -2.1023016 -1.6219736 6.3768554 0.015793249 1.9440628 -3.093723 -3.4161355 -3.1284258 4.021363 3.8944452 -5.0264907 5.057718 3.4941583 5.3363485 1.9502424 -10.979695 -2.7454233 2.7360706 -4.571235 -4.770296 0.9937987 -2.0400438 -1.1192989 -2.724649 4.141813 4.461194 7.730339 -1.1962454 1.776761 0.5765489 1.7747746 3.941205 10.237091 8.0466175 0.3527133 -3.4776235 4.8973026 4.9501033 -2.5467186 -1.0132054 2.4980245 1.3792031 8.46391 -7.7787633 -3.98656 -2.1292117 8.137462 2.9453168 5.518254 -5.0126233 13.580789 -1.5720793 2.002819 -13.257395 -0.49495476 -3.8664393 6.4457026 4.582532	Beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc.
5282605	1.5438817 2.5228019 0.035538554 -8.101833 1.2478963 -5.243755 -1.3466789 6.459733 -5.3908587 2.7406013 3.7460587 -10.738675 0.44186577 -3.0922348 -2.5158134 -4.467816 -2.6681485 4.608461 -8.750816 -0.8280919 -6.3837223 -3.6983597 -0.58869064 -14.5563135 -2.3471882 8.260155 0.66106313 9.459575 -6.385004 -5.171173 1.2181001 -5.0150466 -0.66710913 6.9291096 6.942226 6.6470594 -6.4269333 14.718221 -3.5292933 8.415717 -2.5254102 -9.468957 -0.74935615 -2.227302 -11.960238 -1.1008909 -2.8381534 3.5390923 -0.28554162 7.537392 6.9835134 3.7855978 5.8215866 6.6691084 4.5842934 -7.7509537 2.0720146 -1.8795803 1.2637266 -3.8341703 -2.599308 -12.491614 1.8537736 13.908666 5.6523576 0.6465946 -0.2944076 0.024376184 2.7775679 -2.7215784 -0.39009377 -0.734902 -5.325547 5.928294 -2.4936178 -0.82813597 -1.0515074 5.941595 1.6236569 2.4056954 -7.315157 -1.7270765 -0.16053489 7.668321 2.7419765 -1.2979329 3.168891 3.207593 12.925267 -6.3200808 1.5781709 7.2879004 5.861187 -1.2669324 0.84772724 -0.6296208 0.4786175 0.13227709 4.229331 8.790569 5.320418 4.671573 -5.276244 -0.7352576 -9.029427 5.818615 0.5948832 2.3671896 3.7231505 9.531355 -4.7639484 6.1507964 -8.887189 -1.6260518 0.57506573 -1.8711709 -0.0037239492 4.4561934 5.3824515 11.307554 11.254984 5.4022536 -7.8830886 0.17095241 2.561149 -14.732287 7.170346 11.264977 1.2297307 4.7331643 13.373211 -8.447388 -4.344893 3.5165308 5.931637 -3.381174 4.9610314 4.072092 15.301607 -1.783798 -8.354228 1.4037204 0.12759103 5.8655634 11.325174 -16.872915 -6.61184 11.018178 -8.755216 1.2388062 3.0878105 -1.7296743 -7.831727 4.1472116 -5.5150685 3.085246 5.9001803 10.994806 14.912986 -0.23173231 -9.90242 2.4619014 -5.923091 -8.532094 6.8361917 1.2219574 6.423181 10.230847 -4.362539 6.867019 3.2182791 9.000774 -1.5940499 1.2659957 -3.071321 -2.3258026 13.827675 5.91323 -14.942086 -15.217324 2.5504112 0.89994794 -4.8086185 1.9628665 8.328302 5.800873 -3.1295428 1.5560268 5.608381 11.460117 3.7743714 13.330502 -3.7395957 -1.811597 -1.2648969 1.0175428 1.0164076 8.329564 6.438774 1.5195841 -8.137893 -0.46316448 3.563288 4.8719635 0.92007583 -9.49238 2.05259 0.39896053 0.62099093 0.48736462 -3.707552 -1.3283999 4.4318047 -10.267576 0.8863456 -1.9427392 -8.587759 -1.4581255 9.301917 -3.7934358 -4.0660224 5.570806 -6.080079 4.7938533 -19.754566 2.3456526 -4.8772054 1.5041616 -8.288589 9.269546 -0.17070347 2.3807416 -7.5290766 -4.7743173 1.2248778 0.33935162 11.553152 0.898856 -4.0049686 1.6712343 -2.4631813 -2.918846 3.437785 -2.1245043 3.5589674 3.3715985 2.7784395 -2.987727 -5.1470594 6.607158 6.856976 -1.6702824 -2.2025654 2.9362957 0.5868223 -3.187499 6.296118 -7.652745 -7.4890404 -3.9798262 1.2728152 -6.273813 -0.7668371 -3.4215846 5.290142 0.5123495 1.1215824 -7.8784385 7.4376283 -3.527648 -6.1966825 -4.8920937 1.5328515 3.4781442 0.82832575 10.908625 -4.0600634 -3.7497003 6.3572288 -5.807661 -7.4672575 -0.9433633 -2.8235443 -3.0872736 9.049519 3.6614826 0.7315916 0.45311773 7.177744 5.982216 9.728531 2.4954724 6.082643 -0.9442346 2.080895 -8.939522 6.174677 -1.0557579 5.086642 6.1073923	22-methyltricosanoic acid is a methyl-branched fatty acid that is tricosanoic acid substituted by a methyl group at position 22. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a long-chain fatty acid. It derives from a tricosanoic acid.
118987350	8.018139 17.548912 6.4556303 -6.661598 3.7068324 -22.807276 -3.315626 15.426898 6.563713 14.357936 16.572874 -11.189772 -1.4626509 8.731741 6.044844 -10.325457 8.992633 -1.6655433 -30.492577 11.572061 -21.230463 -17.99975 -17.373789 -15.890102 -17.904324 5.150258 5.025772 17.929054 -8.681321 -14.338635 -1.3525498 -1.1278077 3.486597 16.736616 18.22148 8.510752 6.163627 16.27593 -0.66190517 5.4336567 -13.24699 1.0428575 -3.01966 -8.793709 -15.473972 1.4818195 10.372722 -1.336941 -4.018005 6.997871 21.799278 -1.9179814 14.108632 8.9887295 18.507378 -1.7194613 3.2744365 -2.3562121 -9.263114 -11.882663 7.3970575 -11.401817 9.609279 12.51688 -3.5673382 -1.5864407 8.876118 1.8694992 5.0516253 2.4011283 -0.0920427 8.890158 -19.997578 7.819412 -1.2725891 2.452067 -19.059841 5.7385764 6.625884 5.4729166 -7.7434125 -9.703512 -1.1477783 6.9386168 2.7055993 -3.1762648 13.039033 8.921616 14.879552 -7.4311495 -4.8820963 -2.2350786 5.64197 4.39003 -7.810051 2.3152862 15.870474 -0.048616707 5.4742064 3.262188 9.133811 8.266844 -8.556034 -1.1657865 -1.8762509 -4.261655 -1.3556023 -0.90616584 8.275087 21.793531 -19.049156 -6.7537074 -11.701483 -3.7400181 14.212394 0.47683537 -2.8814473 -0.81090313 12.944136 11.665172 16.9097 -3.5111046 -23.468359 -1.2328416 9.72414 -21.870674 27.725159 15.091756 -1.6686637 21.74167 11.1643 0.12903412 -17.593502 17.474888 23.142109 2.4415274 7.6095023 0.8774634 25.314281 14.959859 -2.344437 -7.39177 4.2985907 16.497631 26.690248 -22.504793 -4.603146 25.42367 -21.466976 3.1794798 14.16742 -0.12565649 -22.685295 2.569643 -4.7739997 4.3187475 15.94267 19.099815 20.993504 -10.375044 -11.345841 3.169111 -20.731777 -10.787039 6.3133717 -11.374396 27.448477 12.197216 -18.468195 -2.8219385 7.6520166 12.406327 10.770942 -6.963472 2.4103076 -8.37722 22.574104 11.478758 1.7716988 -3.5981452 3.1554847 -2.0013235 -6.752023 -2.471053 10.033853 -0.871015 -2.70007 -2.2632234 2.5740469 -1.3630415 14.17187 11.102536 3.3602407 -3.4062414 -5.606408 5.710346 2.3018625 -6.1072326 -3.6597016 -1.4749933 -8.848225 -11.003276 11.031186 17.253193 0.3064748 5.503474 2.49246 -2.8934898 13.934506 13.4464445 4.5789742 3.296458 -1.5874631 5.5853753 -0.7598227 11.794382 -4.1869497 8.476153 12.850393 1.745386 -1.0706005 -10.075302 -8.476212 6.4752083 -15.568224 -12.376207 -2.8808384 0.6085211 2.3253517 -3.0543969 -1.2259145 14.124874 -5.071856 -5.5088816 1.6843778 2.1982253 16.851421 -4.764375 -0.8794817 -5.6316776 8.185418 1.4583267 -0.98374236 -7.8257494 12.487673 -0.28484502 3.2529662 -5.552069 -3.564949 -1.7939391 13.276553 9.82621 7.2305417 0.24688277 -4.193397 8.258117 3.2845764 -18.679491 -3.37744 -2.3911288 -1.5931755 -5.6008472 -2.979587 -3.6589994 6.077445 -4.6403227 5.840492 4.7536774 9.879287 -5.54991 0.9452883 6.2244515 14.319179 -0.2918101 23.293428 2.1430504 -1.5419294 -11.846926 -0.6514318 4.1231956 1.2958632 -7.53437 -11.231084 0.44725764 13.093777 -10.062121 -1.6944661 -8.11555 8.291856 -4.148692 18.037575 0.42566994 16.562128 -7.507741 2.7364109 -17.782705 -4.102811 11.528775 6.5541224 6.5112467	2-hydroxyisobutanoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxyisobutanoyl-CoA; major species at pH 7.3 It is a conjugate base of a 2-hydroxyisobutanoyl-CoA.
52946596	1.9491751 6.1987543 -1.3050435 -2.6701477 -0.69277865 -6.122159 -5.099088 1.9381504 5.1288285 3.281842 4.1134567 -6.030716 -2.4371812 9.238476 0.7254149 -1.4274002 5.530409 -1.6286248 -13.063159 4.0954056 -1.3705283 -7.0794306 -7.3316154 -0.64015293 -4.9772544 0.54870224 -1.8758824 5.828035 -0.13484827 -5.359107 3.194423 0.20134906 2.3548274 4.0276265 7.655517 -0.1790314 -0.8911775 4.2908273 -0.6432626 -3.030388 -2.7601361 3.1042 2.409256 -2.1445339 -3.263456 -1.4676827 1.348085 0.91518337 -0.12721477 4.2296166 4.257211 -3.2103217 2.1662188 2.1579492 1.7180455 1.5340493 -2.4488466 0.08086619 -2.6986353 -2.0141728 2.16013 -3.3875492 1.4044276 4.9051595 -3.730316 -1.0118982 0.88161075 4.3381987 0.2568195 -0.8406793 -0.43592203 0.623099 -4.632088 0.12891191 0.65326303 -0.12630476 -3.9900472 6.83764 3.5412323 3.2619731 -2.5431693 -3.1973484 1.6349726 3.533843 -1.0873199 -1.679176 4.588712 0.913243 5.847146 -4.7410107 -0.826988 -1.3815806 -0.85552776 -0.19972406 -3.0899956 1.187141 2.0520315 1.2374048 -1.5312777 -0.6864234 1.245201 -3.3142302 -6.8411245 0.36378568 5.5937347 1.2026815 2.5069485 -2.016554 0.24385683 4.4236794 -3.515485 1.0385002 0.595005 -2.5859969 10.088682 -3.9648418 -0.10562524 0.093113184 5.777129 5.112657 4.2348213 0.15840016 -8.102242 -2.0786436 5.6669006 -7.9635878 9.295977 3.8978393 -2.7347844 5.9862065 0.8074627 2.5031972 -7.5594363 6.0101414 12.419266 1.9303906 4.480047 0.7208468 8.1493225 7.6249175 0.20590588 -1.8153068 1.2436812 3.0538917 8.1385 -3.6543229 -4.5954494 8.647573 -7.0032673 -0.45319566 4.3437233 0.58143705 -9.582845 0.814686 -1.3736567 1.9801619 7.6832924 5.1277027 5.2994447 -4.9231467 -3.892485 -2.2308958 -7.5488553 -3.9731686 0.6175601 -3.725409 13.716506 4.336673 -4.131472 -1.6629853 2.6831493 0.6243641 5.7559133 -2.9432771 -0.62254155 -1.4681574 4.932522 3.0569038 0.5960632 2.541373 -3.347189 -0.49996442 -3.9921541 -1.4887663 4.2394958 -0.43538827 -0.53258485 -0.43967316 1.6336708 -2.1219552 6.341125 0.26988137 -0.19534901 0.5292911 -1.2307897 2.2084265 0.8810501 -3.1773195 0.7105758 0.16785455 1.0934086 -2.7081437 1.8288398 6.336548 2.7726262 0.37991637 2.9336622 -3.8990521 4.35059 3.801906 1.0669235 1.7409395 -1.8370774 1.2632275 -0.76212543 3.8216822 1.9129512 4.1364365 0.41774687 -2.4859204 0.30208752 -9.83366 -3.5970023 2.6743467 -4.921822 -5.055136 -1.239424 -2.6866767 1.8751622 -2.4185345 1.654455 3.0228899 1.1942652 1.8168955 -2.80917 -0.36138335 3.2295573 1.9672307 -2.4892967 -2.7583175 1.1377057 -5.6941447 -6.8368597 0.45142472 2.178541 -2.0563345 1.2504144 -0.7847897 -2.3967974 -2.0136862 2.6370418 3.7248573 0.0526053 1.9488766 1.2772344 4.508967 0.8988602 -6.825735 -1.9797591 -0.96593285 -3.8852663 -1.1267527 -0.85465175 3.4470134 -0.6909766 -2.3857734 0.48998806 0.6352667 -0.23444542 0.8730531 1.4651513 1.3574979 1.0718464 1.8742447 8.745285 2.097079 3.9888284 -0.77968043 -2.0861115 1.9919984 -1.7629362 -4.1603556 -1.6798998 2.6609254 2.3943563 -5.9999595 -4.158288 -2.1362262 3.8449466 0.4818358 1.4370983 -3.2780695 11.154508 -1.9388504 -0.8558335 -9.12129 0.5156422 -0.79027855 0.09855077 2.146791	4-amino-1-[2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranosyl]-5-methylcytosine is a pyrimidine nucleoside derived from the formal condensation of the N(1)-nitrogen of 4-amino-5-methylcytosine with 2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranose. It is a nucleoside analogue, a pyrimidine nucleoside and a pyrimidone. It derives from a cytosine.
3082376	-1.1580105 1.6966153 -0.644617 -2.0984857 0.2908189 -5.2399 0.07327877 2.2335806 -1.2897884 1.5340383 3.9047475 -4.500547 -0.7303035 0.29192048 1.4800298 -3.041856 -1.2257953 -1.2123644 -5.1522927 3.172905 -5.409228 -2.9153702 -1.7752688 -4.27833 -1.0760473 0.8794596 1.8585858 2.8483818 -3.8062658 -2.6998978 -1.32661 -1.2477 -0.5083682 5.25379 1.5803592 3.8167274 -0.6389651 4.2055025 -1.3551805 2.0906484 -1.968159 -0.81125474 0.804036 0.6278436 -4.7787476 0.2081194 2.3939626 -0.49014074 -1.5622525 4.7085643 1.7950752 2.355464 1.5995356 2.450694 0.8434007 1.253787 -0.3154706 2.0409307 -0.888377 -2.3784862 1.0671699 -1.5296341 2.430456 2.2213767 -3.4717321 0.9461943 2.1050792 0.9968914 1.003627 0.5296235 1.7731291 1.0642223 -1.9542507 -0.016425643 -1.5480396 -2.2162015 -3.0623937 2.8255062 2.0482268 4.3740044 -1.2530282 -2.2340813 -1.9638962 3.0100818 0.81195986 -2.6059515 -3.083951 2.2294698 4.0240602 0.31285506 -0.49962062 -0.43026572 -1.6078093 2.922819 0.23082331 1.563633 2.3380802 -1.3734378 -1.7930014 2.3503728 -1.6740248 1.0242513 -3.618354 0.46360448 -0.6211771 -0.4722341 -3.022824 -0.6462024 0.2609875 2.1660364 -5.645897 -1.5042211 -1.4766634 -1.1372042 0.7783847 -0.8245734 1.0882303 2.759622 -1.5837705 6.259528 2.5857685 1.0337051 -3.1066802 -2.4779875 1.6263585 -2.3449888 5.200655 1.6065388 -1.029963 1.75986 4.2201695 -0.93605673 -2.0729585 3.1033835 2.1543312 -1.1764574 1.1276349 -0.77079034 5.546636 0.9235499 -2.9128094 -0.77257687 0.7096337 1.5781212 5.537167 -4.0039396 -3.169999 3.3578079 -1.7205017 0.2795931 2.1826289 -2.6920247 -0.17297521 0.39259696 -0.30279258 0.2976084 3.3524785 1.0143547 3.3141828 -0.85521823 -2.5620215 -0.19993874 -3.233572 -1.0403645 1.3242111 -2.3938835 4.141132 1.5544634 -2.948171 -0.39575326 1.059429 2.333431 1.738876 0.28688315 -1.1430974 -0.021996375 6.179329 5.1994596 -4.7047973 -4.518672 1.7571306 1.3758652 -3.0263982 1.8336306 2.8940642 3.2687976 -0.017159618 0.6199764 1.6606828 2.010792 3.6239972 4.2856097 2.0108128 0.04141073 -0.759657 -0.8190733 3.0674615 1.5449603 0.16565624 -1.2608105 -2.8569207 -3.401867 3.0952172 4.1664076 -0.26920688 0.5912294 1.0000045 1.0636866 1.5447243 3.0879169 -1.0879388 0.061469894 -0.6956741 -0.48910362 2.2365441 0.65361995 -2.0453901 -1.1470591 0.33174956 -0.57986945 -1.6180178 1.3056461 -3.6725283 2.291984 -3.0367913 -1.9705023 -1.5194306 3.621772 -0.5317576 2.4355643 -0.5211336 3.3164587 -2.7172527 -0.18840961 1.172297 0.38556585 2.6812263 0.5641556 -2.5813472 -0.47393087 0.4140199 0.5196154 -0.5018068 -0.1634484 0.021014959 -0.371944 2.0906622 -2.214065 -2.8092775 0.095102824 3.0763264 2.5205746 1.0465724 1.2041117 -3.0827017 -1.3220992 2.1277618 -1.816688 0.22686197 -0.31616586 1.6050647 -2.660268 0.3235546 0.6899222 0.43266088 -0.75062937 2.7779984 1.3587043 2.203341 -0.22533157 -0.20740232 -1.2921788 0.82372427 3.2516506 4.8666663 0.13434288 -0.54752773 -1.3751922 1.104509 -1.8099186 -3.5901349 -0.46777105 -0.3536752 2.1291788 6.307806 -2.1737435 1.7848123 0.74449944 4.6581893 0.5589242 6.020215 -2.924724 3.8736722 -2.4275317 -1.6636965 -3.4442735 -1.4855756 0.19964735 4.166229 1.8764517	Tauropine is a derivative of L-alanine having a 2-sulfoethyl group attached to the alpha-nitrogen. It is a D-alanine derivative, a D-alpha-amino acid and an organosulfonic acid. It derives from a taurine. It is a conjugate acid of a tauropinate(1-).
126843502	1.1664189 5.1886673 0.88507473 0.1880188 -0.5198062 -7.3913226 0.25180915 3.0475533 4.385901 2.6443167 2.3131292 -3.0069728 -2.2883093 3.4351056 0.6681597 -2.415679 1.7978607 -0.7619909 -8.878922 3.6774673 -3.9331315 -6.5804586 -4.932776 -1.7456274 -5.166773 1.3176934 0.598806 3.5669153 -0.8828415 -2.990733 -0.26515743 -1.8342686 1.8774972 3.4910736 6.313006 1.4358046 0.07207821 3.3320978 -0.7447906 0.070204094 -4.8709755 2.1193287 -0.49607086 -1.6532528 -2.3620605 0.33719134 2.4307032 0.1354407 -1.3281013 3.2752879 5.8111506 -1.5372691 4.5527015 1.9143287 5.2053976 -0.8898222 -1.77499 0.1331704 -3.1468718 -1.1964322 2.5946562 -2.8262954 -0.20303756 2.7170606 -0.51752806 0.6095184 2.9545732 2.4781277 1.7446487 -2.55357 0.0048131794 1.7391133 -3.9404733 1.4067123 0.8588838 -1.347163 -6.0160704 4.6157823 0.539217 1.1368209 -1.1953819 -3.8988433 -0.67171204 -1.0096502 0.05422584 -0.8153291 4.941044 1.5648605 4.1704636 -1.522726 -0.8469776 0.078177616 0.62671775 -0.10947805 -2.902123 0.29891735 6.065522 0.88530475 1.2793747 -1.3509425 3.4869933 0.49953705 -5.589918 -0.7034731 0.7454481 -0.34218454 0.7781955 -0.96254534 2.3166492 2.5377004 -4.182898 -0.10872291 0.25866136 -0.7512032 6.8246164 -0.96673805 -1.370336 -1.5920324 4.4358993 2.4448743 5.355895 -0.7527843 -8.157758 -1.5330539 2.7393043 -6.803152 6.923958 4.247196 -2.0804694 4.4548965 1.9671648 1.7624325 -4.5706415 4.3513074 8.657442 2.2009742 5.606257 -0.53694963 5.296198 4.8519144 -0.24623582 -0.20135476 -0.6400867 2.6275911 7.8005085 -3.2609735 -1.0829996 6.8841944 -4.204998 0.26850682 4.763703 1.0959328 -7.302833 -0.5497943 0.14441097 2.0028217 6.992548 3.7489185 5.1878753 -1.947636 -5.052316 1.8707408 -4.5471225 -1.1593187 2.2264633 -2.806136 9.399858 2.486164 -6.2456136 -1.5163382 3.2860732 4.9188423 4.3840065 -1.8219697 -1.8443629 -1.4705318 5.0004807 3.8755336 3.2831542 0.93296623 -3.132627 1.0199833 -4.256928 -1.5431561 -0.02441042 -1.7473067 2.2413547 -1.6072019 1.9458945 -0.80979884 1.4428079 3.8717535 1.4657326 2.097205 -1.8094965 2.029275 2.0357993 -0.622684 -2.1861868 0.6553696 -3.6872275 -3.0116813 2.8940232 6.1095443 2.203817 1.8029084 -0.23666696 -0.20536688 2.5877767 4.21754 1.2327411 -0.9574631 -1.7250344 -1.4393502 -2.5893245 1.6888776 -0.26345757 1.2137833 3.8761988 -1.1212953 -1.5914923 -3.392584 -2.0042484 3.381651 -1.6535664 -4.990677 -1.931995 -0.36088082 0.408249 -0.84903586 0.3221217 2.501022 1.7597095 1.1888819 -1.0296863 -1.0467912 4.8242545 -1.7785213 -1.9943452 -1.9820664 -0.9302281 -2.1683547 -1.9720786 -1.3785778 4.8697643 0.12956133 0.09633206 -0.6074944 0.021148533 -1.6215899 2.7268276 1.5911014 -1.2149096 1.6913376 0.746508 3.2671278 0.5332831 -5.5476565 -2.0766172 0.4594251 -1.5695833 -1.463534 0.7864246 -0.565344 0.773898 -1.6748582 1.403248 0.27114892 2.0899773 -0.053678602 1.3690851 1.1097652 2.5888796 -1.3736688 5.886531 4.502165 1.1468866 -4.1748734 1.7037807 2.457608 0.13421655 -3.1718478 -2.4112296 1.1626527 3.6824422 -4.557331 -1.4092118 -2.3599763 3.651287 0.8901471 2.1376822 -1.830792 5.3796177 -1.1308979 1.6545694 -4.470694 -1.1665543 -0.26348305 2.072157 3.707664	L-arabino-1,4-lactone-5-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-arabino-1,4-lactone-5-phosphate. Major microspecies at pH 7.3. It is a conjugate base of a L-arabino-1,4-lactone-5-phosphate.
1548969	-3.0841901 6.2969685 -0.41267937 -2.453268 2.940924 -5.548582 -10.616925 0.8878562 -6.9662695 4.3504133 7.7709947 -4.6370373 0.8254548 7.5614758 0.9926315 0.5600737 2.3459473 -0.93250465 -9.204694 5.8116527 -10.0765915 -0.0739478 0.8878776 -8.459344 -3.3149977 0.27337432 -0.2888344 7.807936 -0.21802975 -3.0322657 -2.1718829 -1.0842667 3.093268 3.7352803 -1.4975921 3.7134686 8.249363 2.0131457 -3.1077514 -0.15384424 -5.0835567 -0.53332037 1.569846 -3.5780249 -4.773888 -5.496122 7.8074307 -4.266609 -0.41965643 2.0369635 7.728817 3.6909826 5.2253914 -1.5079734 -1.9806284 -0.34180504 -0.69589573 -5.062267 -5.633189 -0.7647604 0.14015822 -0.13931216 1.0817429 2.549977 2.3092937 3.1214406 -0.04123868 -2.613823 1.8048115 2.995954 -2.5608778 6.086779 -0.5883784 3.2558813 -4.0892944 -1.2245417 -1.4362234 4.9965115 6.6748953 3.9206533 5.3262897 -1.5668458 1.7226514 -1.4279767 -0.70113856 -5.7501307 3.9628413 -1.1933569 11.445822 2.226756 -4.383379 -11.315915 2.0925074 0.87596524 1.6078503 2.598458 1.3420031 -0.4147535 -6.1899257 2.3614812 1.0983437 -0.78241205 -2.2999725 -3.6430144 -0.81238866 4.1585865 -0.08390203 -0.40599182 1.9455067 3.8310137 -3.802821 -6.4543257 -3.9719534 -2.161202 2.8838532 -4.41631 -0.04003358 1.899801 0.031007707 2.585982 3.7392225 -3.2582154 -6.335972 -1.7855176 5.0256457 -8.379225 6.784945 8.265133 1.3289192 1.9698106 7.148997 -2.2258084 -9.472903 4.7238164 4.571993 5.0060987 -3.2292013 -5.8932447 0.69799745 -0.064477965 -2.9446633 2.9275486 3.6264796 6.5404124 11.029649 -11.960517 -1.234054 3.1959105 -6.950805 4.209623 6.2744303 -7.885286 -9.402852 4.5595145 -1.0257142 -0.9777522 4.3341427 2.875939 1.428437 -5.171746 0.6845494 -1.0067598 -3.4411008 -3.6589646 1.6214256 -1.5501237 10.784477 2.2781267 -3.6776369 -3.813683 -1.6694701 -0.8034733 7.248278 -0.31867966 6.473706 -7.805258 7.562291 -0.69261277 -8.520394 -2.5370555 10.586812 1.403976 -3.5339398 -2.425623 7.214697 1.3895485 -8.385109 2.7192419 1.3266081 3.108913 9.959096 1.5329051 -1.9373305 -5.9404035 -3.7850266 -2.4927177 3.168034 -0.619354 -1.8338056 2.7990036 1.9095187 -6.1941233 3.329041 2.9544275 0.5838463 0.6822466 -2.8824115 -2.0507197 6.8801503 3.923841 -3.3082604 5.9369435 1.20499 2.6259897 4.771695 2.9838312 -5.8695974 5.6677656 -2.146046 -4.101591 6.0415897 -9.168073 -7.4131207 -5.5380535 -9.25186 -0.061748013 4.5731535 -0.2915824 1.7420543 0.24360183 3.1721644 12.961634 3.1390743 -2.890718 -0.18441163 0.57352394 -2.5455742 2.8166158 1.4016569 0.36738396 0.502971 -1.9712613 -0.83399796 3.1166594 0.5764129 -1.7131112 3.6872554 1.4091902 -8.196705 3.3993423 0.7962755 9.789579 9.26558 -0.70704114 -8.316507 -0.2845297 3.3581831 -7.3443627 0.68009007 -3.3053374 -2.048597 1.5422165 -4.6707687 0.06799274 -5.047495 -2.9529862 -1.486114 0.19865991 2.472874 3.617799 3.8909183 -3.7551105 2.0038507 6.249018 15.683852 -5.789003 3.5644007 4.085072 -0.7384906 -1.4647008 -9.02856 -7.2459574 -10.578059 7.271305 6.3715725 -1.2901736 1.1358508 -4.7682133 2.6849604 1.8240346 4.3004804 4.9925013 7.7129135 -5.942334 2.8762808 -7.245443 -0.23784772 5.471054 2.4333136 4.213584	(R)-fluoxetine(1+) is an organic cation resulting from the protonation of the amino group of (R)-fluoxetine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-fluoxetine. It is an enantiomer of a (S)-fluoxetine(1+).
5326793	5.9131145 11.573008 3.8309555 -11.840694 6.131879 -11.541019 -5.3318133 12.636955 -7.498842 6.3409076 11.043184 -14.674875 1.8463378 -6.352189 -4.4677715 -7.282165 -1.4771236 11.062856 -19.304321 0.1370939 -11.116092 -6.909939 -0.8749067 -23.357803 -6.0480337 13.01453 -0.7397252 16.151682 -11.97031 -10.776603 1.9714551 -8.490917 -2.2695708 11.202971 13.7331505 9.614424 -9.443137 27.170778 -3.7699487 11.695253 -6.248369 -14.31254 -2.8656647 -7.306517 -20.83732 -1.1090453 -4.120454 7.0906734 -1.1416104 12.046829 14.72319 6.1512413 10.349067 10.557056 10.495053 -14.518927 3.7110972 -4.0764318 -1.6913738 -7.729817 -4.462281 -19.617142 4.9821744 24.437195 9.802528 1.7706985 -0.28952217 -3.3594809 9.122635 -0.8124032 -0.7760908 -1.0061425 -11.75015 12.705575 -4.502803 1.3320892 -5.1009474 12.612583 2.8477576 4.8262014 -13.2072935 -4.2607613 -0.37771258 12.131896 3.5466297 -0.4101913 9.101185 8.526912 24.525637 -12.134079 3.8660216 11.908033 10.336127 -1.7473184 -1.0761732 -2.287863 7.0488358 -3.2564642 13.129559 14.294863 12.228063 10.640253 -9.626202 -1.6259531 -17.913229 7.6559477 5.633356 0.10512683 6.521069 19.889355 -9.50356 8.820633 -15.889455 -1.8251607 4.7770357 -0.45816177 -3.6059704 5.5435023 11.822155 15.99784 21.982862 6.8386135 -17.491844 -1.4651031 7.716145 -28.62013 17.01222 21.099123 4.1752405 14.59837 22.362005 -12.322259 -8.823515 11.726098 16.31964 -3.740566 9.491866 7.3407025 26.826736 1.9050016 -12.420022 1.4947313 -1.070127 9.392788 23.150112 -29.080267 -9.515856 24.844934 -18.022305 4.41362 9.372843 2.176096 -13.261151 4.348163 -11.5465975 9.434632 15.078884 22.842823 29.632254 -2.9425664 -20.487568 2.7906 -15.016724 -13.9082365 14.673366 0.008684278 15.636826 17.569122 -11.453512 13.732361 10.960856 17.52816 -1.5831853 0.6876994 -5.3535895 -3.530109 28.732481 10.426043 -22.202265 -24.579151 2.3466222 2.2847455 -9.342994 1.7956135 14.839203 9.559165 -1.8946213 1.2840548 10.049667 15.378164 6.0418735 25.742178 -3.86472 -1.6461647 -2.59863 2.4120822 2.5926528 13.252551 7.3265824 2.7957132 -16.951769 -3.7730217 8.455745 9.409635 4.900115 -12.305564 1.2918429 1.7036488 -0.050129533 4.843097 -8.816587 -2.9841096 8.958535 -16.776953 -0.9515639 0.5214437 -13.512232 -2.259031 19.450632 -5.1047535 -7.4626656 9.678388 -10.802878 10.2668915 -34.876884 2.1000469 -10.889302 1.2027273 -11.982752 12.531538 1.2952564 6.338186 -12.305723 -9.970507 1.3818527 2.982181 24.869658 0.33007735 -8.799973 1.9916464 -0.29149583 -4.215718 7.078181 -5.360258 8.329052 4.2099886 4.970572 -5.150489 -5.605621 13.490708 11.407515 -2.1116967 -1.8745179 1.5451744 2.9273233 -3.9611454 9.996021 -18.284184 -11.852164 -7.274572 3.9309995 -11.228065 -0.016370023 -9.580287 14.810406 -2.4073122 0.96812564 -11.613428 13.610946 -7.3806844 -10.245313 -5.076931 5.941773 1.6104733 5.4333477 23.310057 -9.038688 -13.862236 13.063383 -5.8659883 -6.7080817 -5.4896793 -7.9310045 -5.660759 17.159609 5.02711 4.971125 -4.131901 11.491031 7.6529994 16.961967 3.1778588 12.823629 -1.7725352 8.952379 -15.139919 7.9667497 -0.20030834 8.01577 12.056727	1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It is a tautomer of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
11262655	-2.723332 1.8845401 -1.333805 -3.7594242 -1.6815727 -4.340682 -6.5829496 -1.1199952 -1.3689845 -0.87766796 6.406257 -4.533039 1.7888249 3.6657946 -0.3194789 -0.5333446 2.7262375 -0.9579419 -13.001362 5.0967517 -5.665254 -1.9354948 1.0540353 -7.2163043 -4.2362857 -1.4516969 0.27237928 9.379122 -1.4910282 -4.299445 1.2554293 -2.8381188 3.1330826 8.10283 3.4427762 5.158064 3.8921688 1.345171 0.035305336 -0.32939 -1.7409781 -0.40932566 -2.340294 -6.8293724 -3.5620153 -5.4401035 6.786574 -4.9669056 0.092156276 3.7614326 7.283319 1.9094163 4.861047 2.6752245 1.6983052 2.6314702 0.09109881 -1.0995451 -3.76428 -2.9826505 -1.528473 -2.406227 2.8173814 7.4105797 -1.5060446 1.5094657 4.6448655 2.0247374 -0.3435461 3.382232 -0.043083206 7.020631 -4.7696066 0.116235726 -5.0300255 1.211818 -4.182889 2.9626546 7.3095765 8.201296 0.106195025 -0.3119784 -1.6029745 3.4129803 -0.25006348 -4.4211564 0.42320913 1.5624635 10.205203 0.4892124 -4.170545 -7.0608597 -0.019930616 3.9514995 0.96917707 4.436963 0.7032355 3.0630226 -3.9630833 3.1287618 4.2178173 -0.60683095 -2.6077497 -1.3573359 -1.2453327 0.7904267 -1.7330534 -0.062444095 -0.5685314 5.0511847 -3.017454 -7.614802 -5.3309865 -3.5218806 1.377665 -1.4292783 1.3766094 4.6013913 -0.91778415 3.5407946 2.787964 -5.014368 -1.6071341 -0.8378133 3.1642292 -5.5327845 8.307838 5.0368447 -0.7275135 3.104892 5.313983 -3.7476754 -9.29585 5.4864044 4.7787485 1.7575616 -2.3505695 -0.9018432 5.4346395 2.0997405 -2.9678893 -1.6670654 0.8328532 0.6340667 6.5878034 -12.319069 -4.374325 4.0065484 -7.322846 -0.6649906 2.0009334 -4.153843 -6.6337514 4.8077216 2.9473886 -0.47010422 1.8377805 1.2556915 -0.17570515 -3.333183 -0.9217667 -0.94426924 -3.9853728 -3.2597067 0.79852057 -3.5335102 10.705781 6.1853 -3.5137107 -3.1748555 -2.155778 3.6771076 5.0665483 -2.358918 2.7557838 -6.9026394 6.3037076 1.1621896 -7.7477612 -3.878901 5.0101514 0.59688413 -1.0531206 0.067744315 4.737272 1.3635461 -5.985553 4.1998086 0.18324423 2.489617 7.355377 1.2738512 -0.4207819 -4.353289 0.043204136 -2.1839259 2.227918 -2.5709083 1.4542444 -0.8393866 2.5223622 -3.6529775 3.9845932 2.3337765 -1.0706908 0.28919187 -1.1947498 -0.7821558 4.1915402 -0.18986337 -1.9564059 3.6489456 0.5398444 1.464376 3.4625337 4.140804 -3.8442876 4.84652 0.9515334 2.2526765 4.584782 -6.294028 -5.1082187 -1.786471 -5.2113338 1.049346 2.4377952 -3.603094 0.96910435 1.8482558 3.4572036 9.621596 -0.8644676 -1.529866 0.6246724 1.3167388 0.34960142 1.107051 -1.7629957 1.6525128 1.245513 -1.0108286 2.360854 0.24636374 -0.46138173 0.44114918 3.096326 -0.463911 -5.896775 0.81415707 0.9481011 4.98245 6.511776 -0.23406695 -6.122734 -1.397344 2.6996202 -2.101755 3.2876189 -0.7041614 -0.9993518 1.6991209 -3.560103 0.8260337 -2.2035398 -0.9416914 1.0017139 2.7121236 2.605532 0.15146358 3.4347377 -6.248085 0.8425199 7.745025 11.234429 -5.9795513 1.8258579 7.44641 -1.5999458 -0.7046353 -9.940746 -4.346488 -8.391169 5.758384 3.9472961 1.917915 0.42255127 -2.3141513 2.783384 -0.68490154 5.277647 4.1056333 6.0741324 -7.9450574 1.2944975 -5.154755 -1.8585105 5.904833 1.8294793 2.1887462	N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-(2,4-dichlorophenoxy)propanoic acid with the amino group of 2-amino-2,3-dimethylbutanenitrile. It is a monocarboxylic acid amide, a dichlorobenzene, a nitrile and an aromatic ether.
9547165	2.931055 8.795007 2.1603942 -4.376278 0.8845417 -7.353175 -2.7172532 5.1098104 -2.2216773 3.3992662 7.2094955 -5.6464396 1.3310807 -1.2973115 -1.4722953 -3.5149746 1.9079325 3.5984485 -10.432933 2.4754775 -5.5154424 -4.1111298 -1.1051202 -7.2287955 -4.17552 2.5402853 -0.18236533 6.7942348 -5.110259 -6.292655 -0.05770064 -3.546428 -1.8081274 5.3480935 6.8703337 4.2277265 -1.6132597 9.737327 -0.14332646 3.9896312 -4.030671 -2.365132 -1.8407186 -5.739615 -9.546181 0.14279294 0.24832451 2.7254865 -0.9672241 4.73513 7.992631 2.4365056 4.2696414 4.9265666 5.861848 -4.197762 1.4862528 -1.8098943 -3.35913 -3.638702 -0.7973847 -8.53185 3.6369638 11.317386 1.6520748 2.0107203 1.497903 -1.9753537 6.3843193 1.1200644 -0.18343996 2.3710144 -7.8424897 4.6077194 -1.854977 0.37524748 -5.183139 5.8822517 1.3443248 3.1470075 -3.9477289 -2.3709548 -1.2104323 4.456253 1.0799985 -0.43628657 4.9750824 4.509329 10.350282 -5.4058485 1.0830288 2.9718494 3.8549237 0.120301306 -1.0414683 0.71463066 6.3125873 -1.7193339 6.0529037 2.619299 5.7048845 3.3311608 -5.3391933 -1.9163469 -7.7417893 1.0690435 1.5509304 -1.6709967 1.3345528 8.496921 -4.0748677 -0.24751195 -6.7371902 -0.8201405 1.8782134 1.4059914 -2.402122 2.2883692 4.9750223 4.613423 8.64328 1.4365482 -7.566921 -1.3121817 3.902922 -11.169217 9.213486 10.107512 1.6117305 7.653429 8.628485 -1.842124 -6.311678 6.8300905 9.670667 -0.45281124 3.760339 2.9122882 12.65764 3.7950726 -4.0177207 -0.21840438 -2.1205232 3.917172 10.84279 -13.04381 -2.7580369 10.009039 -7.3407335 3.1062646 4.171647 1.6835823 -8.804652 1.2162825 -3.1279175 3.416768 7.865464 10.314008 13.771014 -3.5004125 -10.655425 1.2978184 -6.93948 -5.717063 5.0738997 -2.504823 9.948592 6.047844 -7.5938606 4.87184 6.126633 8.829503 0.59758085 1.1460198 -2.8547823 -1.1815511 13.293276 5.730872 -6.03871 -8.290128 0.9731012 0.30963224 -5.164108 1.9951507 6.2873254 3.0915794 -0.5036834 1.1927159 3.0678942 4.366899 2.629324 11.729056 1.4681177 -1.283619 -0.42838845 0.40062112 4.347742 4.717008 0.14177981 0.730477 -7.34146 -1.8135524 4.652609 5.4886394 2.085268 -1.4949067 1.0139583 1.5544018 1.4788907 5.2737336 -2.9166627 -1.1773951 2.589639 -5.5042386 -0.006678283 1.5447831 -4.7236266 -0.80445385 10.221699 -0.94058126 -4.100876 4.0188494 -5.234131 6.1411986 -13.074644 0.36219448 -4.4492497 2.5943139 -5.118161 2.448968 2.8502448 3.739076 -4.797623 -5.3759375 1.2585355 1.3005596 10.934155 -1.4320856 -5.08654 -1.1529957 0.44258997 0.5332736 2.56662 -2.3882499 4.401555 -0.3912985 0.49365878 -1.4719977 -1.4134885 4.0974026 5.192169 -0.046811447 -1.5058342 -0.9593559 1.9202421 -1.0019076 4.4580717 -6.8167996 -3.5987482 -1.7449182 2.3975234 -4.8744383 -0.000228405 -3.7556171 6.4790564 -0.7580811 0.59307534 -3.6680076 5.2424383 -4.4915442 -2.363805 -1.191173 4.1106577 -0.18575211 5.041425 10.07646 -3.6037512 -7.0525 4.6293883 -0.9051055 -1.5202457 -1.5089345 -3.527997 -0.64040685 7.1182814 1.1908536 2.9746456 -4.704973 4.7972665 1.5723333 8.147109 0.10343131 7.2235894 -2.9058506 3.5171893 -7.149701 0.5217461 0.6982782 4.0116987 5.780488	1,2-dihexanoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as hexanoyl. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a hexanoate ester.
54675830	-0.993702 3.0403552 -1.6196218 -1.6810024 -0.300217 -4.5284324 -2.606146 2.4670424 -1.5819738 1.514481 2.1123762 -3.1996412 0.28831166 2.0801308 1.5705345 -1.0568035 0.99379754 0.31825998 -3.5947187 2.05344 -2.419505 -2.0876822 -0.09998387 -3.7813406 0.5485714 -0.5757106 -0.56382704 2.5336032 -1.6015482 -2.8258462 -1.0546441 -1.0274731 2.1853056 1.7475471 -0.13544548 3.165769 1.0047115 0.9961639 0.22349757 1.7928052 -1.7202005 1.8072009 0.76824534 -2.1322596 -0.44479102 -0.16874263 3.4743736 -1.2618395 -1.9236059 1.2279816 3.6519408 0.061791375 1.2875293 2.224433 -0.16706428 -0.9845515 -2.246228 -3.2716181 -1.6295859 0.4109594 0.049931586 -0.8201754 -0.8301516 -0.48958576 -1.5124508 1.9355984 0.5468497 0.5501267 -1.0131662 1.2893336 1.251377 0.8265524 -0.7049488 0.03619185 -1.6870655 -1.672693 -2.5713336 1.3735917 2.9586098 2.8061805 0.83979464 -3.097311 0.24797462 -0.5737126 -0.350186 -1.2676731 -0.40579078 0.33506858 2.17534 -0.44181216 -0.7808168 -2.5256848 -0.214187 0.8697354 0.530172 0.5400562 0.95918536 -1.4195191 -3.8649633 -0.23562668 -1.1809871 -2.2428951 -2.91834 -1.6653482 1.7370894 -0.28661564 -0.5184112 -1.6990792 0.55510485 0.6935283 -0.59863806 -1.5559527 -1.6783459 -1.4415265 3.3340352 -1.4948566 2.6279325 0.7229051 0.714638 2.7758229 0.6144479 -1.1021917 -2.1659532 -1.0527904 3.0085087 -1.5868852 2.0379434 3.1082122 0.065001756 0.250095 2.3214383 1.6059074 -3.9402056 0.81742686 2.789781 2.2638214 -1.0818006 -2.6445615 2.008621 2.277844 -0.62178534 -0.30531013 -0.7449236 1.5964415 4.6562705 -3.5950806 -1.0615011 1.4586676 -2.2589862 1.1210399 3.796766 -2.556114 -4.96115 0.5014253 -0.08896744 -0.09116295 2.7038074 -0.08419709 0.36596048 -2.6100109 -0.87657565 -0.7429341 -0.77246106 -0.91408944 3.143218 -2.6713662 4.9466076 1.6051213 -2.689814 -1.5426877 0.30377287 -0.8523401 3.136332 -0.5616736 1.0767149 -1.1508056 2.8352454 0.90553933 -1.7631779 -0.22308382 3.7649543 -1.2200387 -3.7146878 -0.78968686 0.73014027 0.050600514 -3.493881 0.9824394 -0.46171907 0.11674186 3.6511836 -0.9119841 0.10335933 0.10597575 -3.6068983 -1.0106847 2.616144 -0.31316712 -0.60487604 -1.1040416 -1.3388579 -4.356137 -0.0485671 2.387148 0.085107654 0.746846 1.9297285 -1.0744364 3.7520561 2.1267776 -0.9567717 3.591893 0.9370636 0.13218188 3.3569303 0.060458034 -1.8080431 0.8856368 1.1954677 -1.6886642 1.0855031 -2.6387706 -4.3560367 -0.5310915 -3.366764 0.8026386 2.7162175 -0.25745258 0.5592491 -1.6614149 0.8601709 4.5612936 0.26701325 -1.138265 -1.022989 -0.35655892 -1.562311 -0.038268693 0.7296667 -0.52904105 0.37380862 -2.2626517 -2.0129738 0.7873905 -0.6226901 -2.791092 2.446495 1.1149937 -2.2709746 1.1097261 1.9064997 2.5362477 1.4739931 -0.15047607 -2.4668574 -0.12531754 2.0584917 -1.7801745 0.7963705 -3.3088887 -0.53967106 -1.8633968 -2.1793487 1.3704536 -3.4311428 -0.5812905 -0.44403493 0.70988625 0.4741141 1.1343384 1.0514326 0.2309327 1.306992 4.8119397 4.64064 -1.6619685 1.7954161 2.1140072 -0.5620271 0.21365371 -3.3126485 -2.8594334 -1.0814345 2.7434313 1.4072392 -2.2723305 1.8274056 -0.18939146 1.699292 0.15167415 2.1041148 0.59863406 2.8345275 -1.5678807 0.82364374 -2.260341 1.2173563 0.17081806 2.0916808 2.8152895	4-hydroxybenzoate is the conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It derives from a benzoate. It is a conjugate base of a 4-hydroxybenzoic acid.
104806	-0.13909423 0.46252096 -1.2650234 0.21117595 -2.080353 0.5599017 0.9095458 0.41428626 -0.724481 1.2304062 1.3017826 -0.9375103 1.0016328 -0.6675918 0.7020248 -0.93583924 -0.21422696 -1.1237016 -2.056706 1.147585 -1.4112902 -0.20032713 -0.53900474 -0.34732124 -1.6538956 -0.2986221 -0.6487216 0.6173212 -0.19064654 -2.239232 -1.6195587 0.006974118 0.32352477 1.0961205 0.5251417 0.11216824 -0.50505805 0.08865133 1.2657367 0.19357246 -1.053961 0.10361301 -0.27248675 0.18658009 -0.5371082 0.24395627 1.3727615 -1.3986019 -1.658761 -0.4330458 1.4521697 -0.37583545 0.47017434 0.6420529 1.5524272 0.74700046 -1.090807 -0.65009964 -0.6601754 0.25456065 0.7793023 -0.040913753 -0.112188615 0.3494703 -1.009685 1.2252477 0.9361827 -0.023131782 0.10670418 -0.22450855 0.23500496 0.48463234 -0.94807255 0.024483994 -0.669332 -0.1050024 -1.2503124 0.3012003 0.5047434 1.06778 -0.93838054 -1.2163285 -0.46437785 0.94935757 -0.30610353 -0.60437673 -0.042780954 0.30833232 1.1988837 -0.16142687 -0.05179474 -0.11660501 -0.42777053 0.14083311 -0.41174543 0.3469671 1.5231723 -1.8937039 0.109311186 0.23910868 0.6166662 0.13591665 -0.5388704 -0.42320186 0.4895361 -0.44850522 0.68027 -0.48513356 -0.6079591 0.97170484 -1.1065669 0.7649301 -0.543394 0.29017097 -0.2760625 0.97769606 -0.10857257 -0.75453055 0.234891 0.08647578 -0.3080763 -0.83079594 -1.0285903 -0.45429203 -0.28997174 -0.6993537 0.5578717 1.3549321 0.50931644 0.35208836 0.94753593 -1.1770368 -1.0373224 0.6523559 -0.07831129 -0.523765 0.98016894 -1.1532081 0.94707924 -0.03058187 -0.008843362 0.83129 -0.19828975 0.6491644 2.1637707 -0.19458319 -1.2169735 1.5735772 0.032557815 -0.43524373 0.8454993 -0.4390162 0.100433424 -0.324471 -0.04506333 0.60186046 0.65959865 0.3637324 -0.18575056 -0.27914047 -0.47360185 0.05684602 -1.1714524 1.1901827 0.505692 -2.1973925 2.076582 1.0552385 -1.1760713 0.54583603 0.33014584 0.021620214 0.2962414 0.4454043 0.711942 -0.24795575 1.33588 0.22832015 0.33314034 -0.532551 0.14824769 0.46897113 -0.51654094 -0.40271223 -0.35883197 1.2820814 -1.3650289 0.9537646 0.29232946 0.17228353 1.3462052 1.4578274 0.7247043 0.08260619 -0.5023056 0.14910924 1.0887313 0.09864165 0.5365699 -0.29057744 -0.6410938 -1.2387617 1.1643589 1.2700351 0.7903128 -0.0026200116 -0.2075082 -0.6315145 0.07188642 0.631318 -0.78182 0.9842162 1.0582695 0.086733736 1.500738 -0.033535525 -0.6897944 1.0397766 0.37280512 1.4739536 1.0992149 -1.6372378 0.3611148 0.2947796 -1.9055002 0.09658377 0.39212042 -1.1894579 -0.06571151 -0.07934438 0.6537705 1.24369 0.49700195 0.26261365 0.042628326 0.27409264 -0.75009924 0.3616089 0.0039204136 -0.0100244135 0.7058527 -2.33036 -0.74668837 0.36115468 -0.725243 -0.48768187 1.4087903 -0.30375713 -1.0078189 0.14955808 0.11200597 -0.08307328 1.6480353 0.9267026 -0.3468318 0.7858468 -0.06887768 -0.78797096 0.076947406 -0.4458728 0.26895863 0.09798664 -0.9649445 -0.022984523 -0.15122703 -0.7190417 -0.5550527 0.15266854 1.1773686 0.2567639 -1.1816773 0.27815315 0.6036858 1.1121296 1.339937 -1.3343595 0.80827326 0.47828454 0.4306872 -0.58800757 -0.30985022 -1.4239703 -1.2760708 0.5799718 2.0531232 -1.2359521 -0.10713291 0.5701668 0.073496856 0.92931944 0.9524364 -0.8986458 0.6644443 -0.8427433 1.398806 0.27698135 0.23628524 0.9701211 0.59405404 -0.32779133	Peroxynitrite is the nitrogen oxoanion formed by loss of a proton from peroxynitrous acid. It has a role as a human metabolite. It is a member of reactive oxygen species, a nitrogen oxoanion and a member of reactive nitrogen species. It is a conjugate base of a peroxynitrous acid.
6918081	-1.0050027 4.407979 -2.8482397 -2.618179 -0.08341008 -2.537395 -5.219149 2.7460368 -1.6175107 -0.1792646 2.7796185 -5.141964 2.5455077 8.178577 2.494636 -0.935457 1.3441753 0.76737064 -7.7204976 2.693583 -3.4898078 -0.9067042 0.13355595 -3.210283 -1.3047197 -0.056980535 -1.5174325 5.829767 -2.4410799 -3.8320854 0.8028064 -0.7426962 2.5715668 3.023555 0.95643497 3.9130735 2.1033297 1.6534365 -0.71159786 -0.20336467 -0.713759 1.1392876 0.99131316 -4.469038 -2.2717795 -1.3496512 5.7809124 -1.8752992 1.4408022 2.0815485 3.5075293 -1.4066024 1.9893192 2.0383272 -1.1254041 -1.748751 0.0059289485 -4.1182346 -3.6974711 -0.80565166 -1.9579877 -1.212035 1.3910754 2.3583739 -2.4499457 0.64388305 -1.3452747 3.1969984 -0.95589507 -0.18790077 -0.52855796 3.970953 -2.6712532 -2.6166458 -1.5137581 0.25591367 -3.7150779 2.506277 5.164503 6.4605656 2.1113505 0.30919528 2.2543643 2.4536257 -2.2056286 -1.4251696 3.2861516 -1.8343606 4.8484416 -1.8311883 -3.883101 -3.0877786 -0.529271 0.0413597 0.23811123 3.4792466 -0.9126723 2.9824226 -4.3883452 -0.5287883 -2.7381918 -4.219205 -3.2648156 -1.9230472 2.645209 -1.1535933 1.0617017 -3.400414 0.3589637 0.84728557 -0.918691 -4.1344337 -2.6030164 -2.636315 4.277062 -3.2732337 4.517147 2.010347 1.443223 3.7490687 1.2687144 0.018746115 -4.117551 -0.7120318 4.6929235 -5.192683 5.3514996 2.4931095 2.113159 1.5879902 4.829855 0.7200224 -6.2763557 0.15394312 5.215121 2.2003098 -1.3002169 -2.8000574 3.7462032 6.1297755 -1.830012 -0.91258526 -1.7552661 2.7487645 5.822184 -6.714228 -0.75961924 1.4140114 -5.7693596 1.3931373 4.033346 -1.5088611 -10.98607 0.8126131 -0.37228727 -1.7278198 2.8237126 0.7252199 0.20629749 -6.1333175 0.45749912 0.89396477 -4.069047 -3.3123834 2.2508597 -3.826497 4.5369143 3.3500905 -0.563076 -1.9946666 -2.9948068 -0.7893492 4.7199636 -0.9645176 1.4175346 -3.6043737 2.1077528 1.8646756 -2.4534693 -1.3527863 5.157755 -0.87491226 -2.0362413 -1.5746 4.542291 -1.2889686 -5.3299894 3.5747159 -1.1340498 1.1808705 7.9413342 1.257353 -1.406886 -2.8670702 -2.9203358 -2.8938153 -0.3978153 -2.7983513 -0.65349835 -1.9429493 2.8405828 -5.8288713 2.0759902 1.3088475 -1.1499698 3.0687878 0.8838202 -1.4367591 6.2949286 3.6817915 0.3996789 5.8490944 1.7328064 3.2899523 2.5742502 0.92446536 -0.5802245 4.7451496 -0.33774993 -2.109121 1.5801665 -7.3458943 -4.8394885 -2.6961687 -5.7876925 -0.26652306 4.5488124 -3.3187163 1.1880509 -3.4608889 0.49492127 7.3270535 0.7824608 -2.9019244 0.6078874 0.35287303 -1.5069615 1.119519 2.5620167 0.40108466 0.8127862 -3.5885746 -2.8170786 0.0927967 0.16766864 -2.0436661 2.7059004 1.4621888 -3.1205218 1.310003 1.2149202 3.7730834 3.0128264 -0.92662954 -3.5211694 0.54715466 2.8270042 -3.2599335 0.6282357 -3.2848277 -0.9834615 -0.5471226 -4.021067 3.1357722 -4.964301 0.68672484 -0.67608815 -0.36985356 -0.3069009 2.680538 1.2272385 -0.9307325 0.59211874 4.8237305 6.752165 -5.8314767 4.2494144 3.7411397 -0.90981054 -1.7594972 -4.0627613 -4.7293663 -4.050165 5.5606275 3.3463645 -3.203176 1.130241 0.5184667 2.299479 -1.8434031 2.2689776 1.970012 4.0921173 -4.4755955 -0.82103676 -3.345875 -0.55277145 1.0588149 -0.5574234 1.483877	Dexmedetomidine hydrochloride is a medetomidine hydrochloride. It has a role as a sedative. It contains a dexmedetomidine. It is an enantiomer of a levomedetomidine hydrochloride.
60105541	0.33417013 2.1980133 -1.6143886 -3.5957787 0.44720563 -3.758273 -1.5785854 2.6992657 -3.550684 3.4300926 3.2473464 -6.02706 0.95660806 -3.209699 -1.3925092 -3.6308997 -1.7891095 -1.2455487 -5.6484585 1.9625689 -4.4237747 -3.414674 -2.9162767 -4.8931623 -1.3721689 3.1504848 1.3895181 1.9230453 -2.8844295 -5.4615192 -1.0740818 -1.8075637 0.2670077 3.8478017 2.5462558 1.5799232 -2.6714833 4.0407295 0.73233354 5.434247 -3.0690868 -1.1682743 -1.8404062 -0.027167365 -4.595442 0.58907646 -0.6470099 -0.10158056 -2.9792566 2.4184952 3.3382041 0.64697397 0.9015423 2.1036975 3.087085 -0.81299 1.5180905 -0.58450395 -1.4052132 -2.0270298 0.71659684 -2.3411534 3.5475497 2.6930277 -1.4309841 2.3378432 2.22557 1.3342237 -1.5346339 0.87966156 1.8623343 2.2357 -5.5117445 0.14067782 -3.010107 -0.6803733 -1.5770655 -0.78301275 0.47487736 3.7476797 -4.1324925 -3.4737403 -3.1144173 3.4443681 1.9128118 -1.9502048 0.34083238 2.8782034 2.5411983 0.30163756 -1.3764354 1.7225318 -1.362905 2.24896 -1.1164671 0.27882764 0.86006314 -2.3702507 -0.3484921 2.0337672 2.9573047 1.747721 -2.1276805 -0.92240274 -1.0426652 -1.1636262 1.2085052 -0.49138793 -0.3925563 3.3510652 -3.377035 -0.03782676 -3.8555844 0.3160604 2.6442547 -1.3949512 2.6189563 0.7557407 1.0056041 3.7987967 2.8117044 -1.505554 -2.9892063 -0.34549588 0.43363047 -3.1673748 4.3201685 4.7783976 0.518515 1.6225604 5.9669 -1.4095033 -1.6818682 2.9546607 1.4496647 -1.7810855 -0.89623314 -0.19709238 6.3042927 -0.86789143 -0.5550831 -1.2727662 1.3540913 3.0886064 5.169344 -4.7245545 -1.7925116 4.5317435 -3.729907 0.69605297 1.5348933 -0.14940697 -1.4838057 0.4992789 -0.42172846 0.50649697 4.3266964 2.8487313 2.8868315 -0.80738044 -4.0734134 -0.24734968 -1.7488967 -3.4284534 3.1306443 -3.9623623 4.990384 2.9639697 -2.5562162 0.15135661 -1.3079755 2.5440743 0.6534654 0.21728235 0.8759508 -1.8398321 5.9632797 3.3432934 -4.3535137 -7.2971916 3.800702 -0.7462808 -2.4709635 -0.36623713 3.0123522 2.0618618 -2.1543887 -0.5859834 2.8288465 2.6959124 4.716037 4.818287 0.09405378 -1.1368142 -3.940415 1.5637118 1.1547678 1.6877648 1.6133492 -1.6175417 -4.120431 -3.0050254 1.4730346 2.5651548 -0.06087631 -1.9525717 2.1529431 1.2912784 2.6986642 2.1726115 -1.1841447 1.5970716 0.9133657 -1.0291548 2.0558884 1.6301415 -3.119002 0.555098 1.9327939 0.52160877 -0.24630582 0.78271985 -2.524883 1.4748217 -6.6848855 1.0031369 -1.2670873 -1.649265 -3.5694783 2.4131267 -1.575579 2.7399101 -4.0850325 -2.7519238 1.3277855 1.7884583 3.1348224 -1.284721 0.99337494 -0.36802396 3.16176 0.18995571 0.19632317 -0.2769975 0.23584028 -1.9308816 1.135294 -0.8596019 -1.0946608 2.3512952 4.0127196 1.3301685 -0.10983673 2.9784217 -1.9020239 1.8400836 3.594884 -4.3510547 0.92515886 -1.4924402 1.22179 -3.6495275 -0.65101546 -1.3294032 1.8037232 1.07232 2.260753 3.2596295 3.9992788 -1.262702 -3.5544996 0.31623703 3.7952993 2.9352062 2.999634 -1.8418976 0.59949696 -0.0021934062 -0.05749114 -1.1373976 -2.971532 -2.448542 -1.7227037 -0.70878565 4.725682 -0.9784631 1.3520876 0.4910013 1.4882361 -1.231912 6.309623 -0.64154434 1.8011925 -1.0363086 0.023619773 -4.37318 1.2700646 2.586494 3.346174 2.1371622	N(omega)-methyl-L-argininate is a L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N(omega)-methyl-L-arginine. It is a conjugate base of a N(omega)-methyl-L-arginine.
194024	-1.0701112 4.4193006 1.1903607 -2.2894983 -2.6289468 -6.1310444 -1.1455312 1.6616212 -1.2783234 1.8351347 1.338757 -4.585187 -1.0463403 -0.37965897 -0.5362097 -0.6518693 0.18246716 -0.87713766 -6.6917253 2.9341385 -3.4020162 -5.0503654 -1.2446209 -4.620738 -1.652365 1.4625843 2.0727 2.7169788 -1.6459576 -4.909153 -0.26816577 -3.0073419 -0.88296586 3.3634188 2.9201784 3.5285597 -1.552568 4.145585 -0.98589903 3.8784795 -2.9251487 0.43739522 -0.34710345 -0.74740165 -3.5982196 1.2818105 -0.05729977 2.5896854 -2.0003562 4.5203056 3.8525286 1.37604 1.6349626 1.9808072 2.6842902 0.43921974 1.9857355 1.5897999 -0.5091884 -1.8655703 0.5684897 -3.9980142 3.0664752 3.2416975 -2.8946335 0.927846 3.2611327 0.86055994 -0.5335474 1.0237094 1.7493755 3.8811061 -3.2619734 0.5396914 -2.15451 -1.0888247 -2.887728 1.041443 0.7937615 1.8189154 -3.5756755 -3.5382817 -0.30346426 2.2004802 3.0163379 -3.7053802 1.364666 2.6607442 3.7372243 0.30719706 -0.19809657 -1.5501268 0.1540017 2.445805 0.85734725 2.7323601 0.70163095 -0.42791224 -2.708938 -0.9072654 2.671723 -0.21539189 -3.499152 -3.8194916 -0.11149974 -2.4060621 -3.3894122 2.985472 -0.15073828 1.818928 -1.0383079 -2.147792 -3.462822 -0.95597553 2.2754037 -1.5773816 -0.7871375 3.1254478 1.6690658 3.0709636 0.9435796 1.4467145 -3.7966075 -0.9394367 -0.15748462 -1.2478927 4.3113914 5.514429 -2.4350793 1.346746 2.65643 1.9586457 -3.9581106 2.5987444 4.6693068 -0.7955953 -1.225855 0.06895211 8.357121 0.38129318 -2.2572165 -0.6302996 -0.413315 3.363391 6.007013 -5.9036837 -1.0677774 2.8828063 -1.0211498 1.6254231 0.68331695 -0.21875222 -5.2328033 0.87819064 1.1506512 1.3674341 5.281676 3.2401812 5.1829042 -1.3230426 -4.9757338 0.54893816 -0.76707774 -2.7309926 0.68119556 -1.5784539 6.902405 0.9193671 -1.962912 2.581952 0.18026793 4.0004964 2.764188 -0.8995641 -1.5037413 0.92416734 6.3472295 5.8009925 -2.7396233 -4.8659153 0.07608038 -2.299179 -5.084947 1.9380571 2.2149286 0.12897898 -1.3770757 0.52258956 2.6112192 1.7252557 3.5164874 4.016684 1.3488941 -1.1323783 0.068206996 2.0054717 2.8206754 1.7319139 0.26482445 -1.2217667 -2.197548 0.47575498 1.9191947 2.5315132 1.3874748 -1.3072715 0.32056385 0.18709368 2.220781 2.0797243 3.099932 0.15327814 0.76896834 0.24246472 1.2695737 1.1207932 -3.1803827 -0.75357765 4.1668496 -1.8102202 -0.60457957 2.3344884 -1.0226437 3.5009277 -5.0540824 0.23935536 -1.9019843 3.323924 -2.5530496 2.4334176 1.3814114 1.9926457 -2.418606 -0.60633975 2.0001626 -1.4805138 2.209745 -0.0789862 -4.0730524 -2.046226 0.16659461 -0.07596795 0.24636832 -1.1222019 4.001462 -1.2336308 -2.225245 -0.6656188 -2.1121678 0.7882263 4.4606657 1.84256 -0.90898186 2.687415 -0.21989204 -1.5678273 2.4987242 -2.2657745 -0.67790425 0.51887584 0.7598252 -4.2816777 0.39382407 -1.163589 -0.21844986 1.2688987 2.289328 -0.07516217 2.9103794 -3.0722563 0.44240093 1.0412756 -1.2592751 0.95713854 4.533838 3.1527667 -2.1355896 -3.1868925 -0.42885056 0.06836152 -1.9432167 1.639919 1.6430955 -0.36278722 3.6770823 -1.0092427 -0.23302624 0.9959461 3.1622 0.44059736 3.90778 -1.6082758 4.052089 -3.9044244 -0.5769601 -4.712862 -0.94625306 -0.2739039 3.3187973 2.7025146	2-dehydro-3-deoxy-D-galactonic acid is the 2-dehydro-3-deoxy derivative of D-galactonic acid. It has a role as an Escherichia coli metabolite. It is a ketoaldonic acid and a hexonic acid. It derives from a galactonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-galactonate. It is an enantiomer of a 2-keto-3-deoxy-L-galactonic acid.
36247	0.6463997 1.786195 -0.51557124 -5.3786006 0.07599566 -3.8788013 -0.74524987 4.0043955 -3.3948646 1.7409217 2.2155316 -7.6054025 0.12439838 -1.4374554 -1.6714997 -3.0631034 -1.3695631 1.9832816 -5.9990416 -0.0065826178 -4.50486 -2.7664902 -0.78385913 -9.204691 -1.7102988 4.621067 0.65046436 6.5441446 -4.1810093 -3.915686 0.6142314 -3.3568466 -0.6031567 5.127614 4.7770944 4.5735006 -3.9134707 8.952496 -2.3669767 5.6421423 -1.6505586 -5.340362 -0.5174568 -1.789681 -8.318422 -0.7146938 -1.40389 2.2845411 -0.027899567 5.1735926 4.4980135 2.2698965 3.6843326 4.658242 2.8057814 -4.4171486 1.5836968 -1.2922934 0.5718791 -2.8773623 -1.6229181 -8.3346195 1.9074961 9.242833 2.5901027 0.6548777 0.6538417 0.42242014 1.8001553 -1.7389035 0.009596199 0.6865783 -4.2531805 3.137991 -1.8500412 -1.0216025 -1.3534542 3.90144 1.3204627 2.1611633 -4.542105 -1.0854341 -0.5117333 5.16998 1.9575255 -1.3771594 1.7031908 2.154271 8.498097 -4.016076 0.38500363 4.338579 3.4214406 -0.46487793 0.38259646 0.30093825 0.15507817 0.32149434 2.0206907 5.0803933 3.166464 2.45071 -3.553503 -0.7862792 -5.425499 3.4566007 -0.466187 1.3903468 1.8569932 6.0331182 -3.1863308 2.9260535 -6.1551394 -1.1742433 -0.050685003 -1.2628821 0.37871525 3.2507272 3.0524688 7.416624 6.712083 3.5728965 -4.7490706 0.29270014 1.2286043 -9.226016 5.0935254 7.549016 0.38598353 2.744209 8.969779 -5.103303 -3.4704804 2.2897816 3.7662048 -2.134536 2.6453016 2.813051 10.782777 -0.78088933 -5.466716 0.6841795 -0.28010908 4.1425734 7.291238 -11.389783 -4.3654785 6.7043695 -5.6674547 0.877174 1.511518 -1.5540223 -6.031331 3.0658712 -2.8974347 1.2810999 3.838252 7.0349345 9.566513 -0.5318588 -6.7934346 1.6587088 -3.6106608 -5.742131 3.807928 0.12811524 4.78731 6.4079857 -3.1492083 3.9443965 1.7715591 6.0582023 -0.7376976 1.1847653 -2.1444306 -1.9108403 8.919349 4.5232635 -9.652858 -10.037036 2.1515226 0.24688755 -3.3465385 1.6578469 5.635804 3.8112476 -2.470481 1.4621474 3.303055 7.6479635 3.0356936 8.68225 -2.0294287 -1.6774825 -0.77978545 0.3647814 1.3112026 5.449326 4.0659714 0.8192056 -5.1389256 -0.04296588 2.2583032 3.865249 0.10646291 -5.6588125 1.7250506 0.28406313 0.8766398 0.67521846 -1.8908478 -0.8880999 2.0928288 -6.4060893 0.9525764 -1.1949322 -5.5229735 -1.079194 5.967313 -2.1565557 -2.6823666 3.4856367 -4.2041416 3.358066 -12.662176 1.4768686 -2.9916143 1.7712688 -5.610449 5.77664 0.33110034 1.7283471 -5.126297 -3.3667073 1.3219953 0.2045002 7.2222447 0.42469376 -2.6895826 0.63998735 -1.9221942 -1.0794383 2.0967946 -1.0984322 2.455642 1.4847848 1.4851086 -1.6955291 -3.6592562 3.5079446 4.849793 -0.8666237 -1.7004046 2.004542 0.22314894 -2.1017625 4.3572035 -4.3497314 -4.5028915 -2.2171123 1.067859 -4.1443734 -0.83562076 -1.7216051 3.1354878 0.9540179 1.0918764 -4.7021117 4.625804 -2.461949 -3.6485066 -3.2324936 1.230017 2.5763931 1.214832 6.4501915 -2.1451945 -1.8231412 3.3115582 -3.7543783 -5.4653664 -0.031414416 -1.4151324 -1.6144112 5.9725275 1.9686705 0.09870163 0.23431574 4.8829327 3.5761416 6.8638244 1.4735638 4.3837514 -1.5346433 0.6170202 -6.479263 3.3051796 -0.6262364 3.348963 4.09504	14-methylpentadecanoic acid is a methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 14. It is a biomarker for rheumatoid arthritis. It has a role as a biomarker and a mammalian metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a long-chain fatty acid. It derives from a pentadecanoic acid.
195046	1.3083951 5.851004 -2.4327183 -2.566401 -1.3357557 -7.9238377 -4.623737 1.2107538 1.0889456 4.8466215 -0.41577736 -5.3522263 -4.5618105 7.029427 1.3715696 0.9666349 4.3887577 -0.9689828 -10.108929 6.087353 -7.0838456 -9.5282755 -5.178049 -5.2289443 -5.257553 3.4639199 1.9443775 9.4770355 -1.0259148 -5.165697 1.81264 -2.507272 -1.709787 5.1261125 8.880252 0.9515412 -1.1111315 6.9214597 -5.3312554 1.9711386 -5.825355 2.0014217 4.559054 0.10630904 -3.8064408 -3.5081706 0.4657309 0.77600217 -0.94720113 8.837741 5.378908 -0.834373 5.4411974 -0.15943223 4.6965966 1.7040128 0.47758374 4.8397346 -1.7752393 -1.2011201 4.0681763 -7.495045 1.6061009 8.148916 -0.8292417 -2.195171 2.8552086 3.5133924 1.9518722 -3.3237517 -0.68522 4.9796143 -6.0570555 1.145058 0.7186708 -3.345276 -4.7469454 7.641372 4.1116424 5.246938 -5.9436965 -1.9565036 1.3888679 5.1101766 3.5653396 -6.8707595 4.5307684 -1.0579355 10.738835 -3.8866343 -0.111970946 0.6043351 0.10887256 0.47727636 -2.2094028 2.8710809 -1.98555 0.5728224 -2.3054287 -1.5371585 4.4548483 -3.884127 -8.44458 -2.8185308 5.2346263 1.9235942 -5.042771 -1.0487814 -2.9248774 5.768231 -4.6040583 -0.09309532 -1.7179044 -1.1220315 6.1315765 -6.2162724 0.47171444 4.4941754 5.3239937 5.4526596 3.9904227 2.6331775 -4.556568 -1.563359 4.6563325 -9.114562 10.38706 7.2708025 -7.141346 4.3924284 6.5062943 1.4814205 -8.630719 4.7219768 10.604468 -0.05750753 1.680904 1.9321561 10.334624 4.868217 -4.9478393 -1.38082 -1.4458491 4.3846197 5.7811704 -6.8700647 -3.125732 6.12558 -6.3417835 2.660876 0.64971966 -1.0912017 -8.601009 3.483316 0.8152199 -0.26193625 8.939707 5.6780653 8.534565 -3.3892531 -10.514109 1.5045419 -3.3009503 -3.7175803 -0.9194468 -2.689226 10.9050455 3.147978 -5.2740793 0.9613074 0.72209775 6.84679 3.0035057 0.99867064 -3.0787568 -1.0148463 4.7060604 8.394952 -3.7904994 -3.8770206 0.70575625 1.2163838 -7.9191685 -0.609092 4.4124417 -1.4244792 -3.426829 0.3729055 4.2145514 5.1302667 5.5986013 7.10237 0.68541664 -0.46579614 0.840649 2.8852665 3.7132506 1.8906901 2.8243392 2.8791628 0.6114793 -1.4040397 3.3611248 6.196575 3.5938582 0.110901594 0.52513194 -1.4298221 2.1716952 3.8293693 2.8673854 -0.03633684 -0.40262568 -4.593688 -0.6956469 2.7911444 -2.5101626 -4.081036 1.1712148 -4.9599524 0.9898941 -0.98563623 -1.2207785 3.8925354 -7.0654936 -4.2873063 -5.7008038 2.9815397 -1.8797566 3.6836727 1.3276484 0.9342749 2.5894725 -2.8205948 2.2435176 0.27406597 5.560814 1.4508021 -5.080307 -4.7018027 -2.9844763 -2.439741 -2.384044 -0.1469599 4.017069 -0.09693931 -1.1270267 0.8667693 -2.89439 -3.6068625 5.707044 3.6528296 -2.399876 6.1037364 -0.040763542 1.1500857 7.63186 -5.9875526 -2.401337 1.4071488 -2.8939486 -2.5379298 -2.3506489 -2.5547664 -3.5920835 -0.32105532 2.4594805 -3.3137815 5.816703 -0.89479125 -0.90276706 -1.7848219 -2.3381693 2.6466677 6.5575566 1.3998572 -2.2007518 -3.6471186 -0.66362154 -2.5833151 -7.8012614 -1.0411472 1.319365 1.845894 4.5341153 -6.3508286 -5.491274 -1.1327327 7.643431 2.1768558 1.5796733 -3.0679448 10.248832 -3.5089614 -2.3237975 -11.632436 1.8949788 -2.9463797 2.492705 6.902293	3alpha-hydroxy-3,5-dihydromonacolin L acid is a polyketide obtainbed by allylic hydroxylation of dihydromonacolin L acid at the 3alpha-position. It has a role as an Aspergillus metabolite. It is a carbobicyclic compound, a polyketide and a hydroxy monocarboxylic acid. It derives from a dihydromonacolin L acid. It is a conjugate acid of a 3alpha-hydroxy-3,5-dihydromonacolin L carboxylate.
24970870	0.20772192 5.3223634 -3.4794822 -1.7700912 -6.264006 -4.4860287 -7.5753527 -0.06033075 2.6375492 4.2340918 9.489831 -9.248838 -0.292382 14.403066 4.3931813 -1.2036358 9.832073 2.1849313 -11.28718 3.888449 -1.730936 -9.197315 -5.656883 -0.37899795 -4.0560484 0.09735477 -3.2193165 12.026999 -2.330778 -8.010359 1.1242709 -0.64752746 1.1098932 5.948261 6.2346582 3.4578643 -2.7714605 3.6599782 -1.1076663 -1.6802307 -2.716449 3.2722576 8.198185 -8.860123 1.7426753 -4.3276515 3.5735347 -3.8797069 -1.4036807 3.0247314 7.131666 -5.7194457 2.9637063 4.0753155 -1.76175 7.472718 -4.3982577 1.0721837 -2.7067266 -0.7209959 2.1341124 -3.2248936 -7.015093 9.017754 -3.1924918 -2.2389617 3.6124148 6.865654 -1.2133343 2.3675182 -1.0474174 -0.8083466 -3.621962 -0.9978776 3.2392156 -3.5253918 -4.072237 14.500639 8.441861 11.601013 -1.5890787 -3.7210813 1.2825284 7.5951653 1.2967443 -3.3526027 1.2853662 -5.7776604 13.970614 -6.377831 0.6510088 -2.7788596 -3.8741221 0.05805941 -1.6036915 6.130657 0.7660393 2.1103888 -5.2641487 -0.78662527 -2.450561 -11.034263 -8.849534 -0.70425284 7.9141 3.0617428 -1.3178903 -9.995608 -2.7203915 6.032871 -6.1347876 0.44644493 -0.8614042 -2.904587 10.191541 -2.1397798 -0.19114204 -3.2131226 4.9390154 7.9224305 2.9534633 1.1902268 -6.232348 -1.1334989 10.194312 -10.034233 9.888462 3.6707006 -2.0672061 5.5249987 2.382536 1.6052444 -10.402907 1.0893576 13.613581 6.75623 1.5760922 0.91545737 6.7937098 11.364723 -4.528351 -1.1132827 -3.0299108 3.318651 3.332833 -6.6289997 -8.180461 1.6717155 -3.6743608 -1.6318535 2.3039145 -2.3355694 -13.309117 3.4097703 1.6228737 -0.057633013 5.695546 2.3958178 2.0057352 -6.6051974 -1.051782 3.0409782 -6.5205493 -2.6932054 0.04380986 -2.674359 11.825836 3.8971915 -6.3675647 -5.0541716 1.1510966 3.6441615 3.0889626 -2.8003924 -1.7378708 -3.0995612 1.310034 3.4125862 -2.4339907 4.980997 -1.7150842 0.6500491 -11.164873 -3.7403371 3.618872 -1.5403031 -9.225175 8.251602 -0.5034229 -0.7665545 5.939142 1.9388714 3.6151152 -3.3381631 -0.9596942 -2.3057432 7.6120133 -4.4862514 0.57147574 0.85587066 2.293375 -4.062189 1.9134228 6.522345 3.0550516 5.9094443 3.5192535 -4.1302447 4.755772 3.3501782 0.7191921 5.595734 -0.5382946 -2.7262871 5.2099466 -0.79022044 0.4518901 1.4242457 0.023843348 2.2929409 5.02785 -9.178795 -3.9533412 -1.6357205 -3.8532896 -5.8740163 5.3086734 -3.02129 3.7460153 -2.7204025 1.0594203 6.5269165 6.1574755 -5.517647 0.6819502 2.0227263 -0.21041237 -0.64830196 -1.2260194 -8.160774 -4.04793 -6.3587523 -10.341698 2.2792583 -4.03888 -5.937428 4.4030023 2.3570333 -5.008441 -4.7546597 4.4801474 3.098827 2.2779644 -0.27001813 -1.6539855 2.6191666 3.648466 -3.0122776 3.7745295 -4.9158106 -5.352921 -4.090062 -7.2026896 5.183408 -5.6256313 -3.1646695 2.5624478 0.21475928 2.2971995 0.5267881 3.3550339 -2.800298 -2.3401427 13.528697 10.240631 -1.9210744 1.9187945 5.9365644 -1.2504234 -5.000498 -13.543519 -7.846668 -5.0749407 7.4118304 4.388309 -6.1261215 -5.703861 1.0358317 9.481577 3.1122227 1.8578768 0.81204414 12.404568 0.6834975 -1.1187798 -9.208318 3.6846154 -2.3132417 1.2528032 9.574979	Alisiaquinone B is a heteropentacyclic compound that is the 9-methoxy derivative of alisiaquinone A. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is an organic heteropentacyclic compound, a cyclic hemiketal and a member of p-quinones. It derives from an alisiaquinone A.
11480314	-5.3264227 3.0933247 -10.341455 -1.7737458 4.3185983 -3.7794647 -9.0302305 -3.1266804 -7.341375 4.5292735 14.645332 -19.709211 3.1785831 38.61995 15.989989 -1.9463708 10.449949 -3.8407724 -29.421097 16.538334 -5.244142 -10.537388 -2.7205994 -16.529102 -7.4538345 7.7293844 -4.7087593 21.594791 -3.0639632 -13.327916 7.4261937 4.0069547 3.025364 24.722345 13.257077 10.2928915 -11.767078 12.591159 0.627548 -7.3228383 2.8229065 0.03989087 -2.4439888 -9.749672 2.3594878 -5.879255 17.669453 -22.379675 12.269192 5.1617517 4.8964825 -13.999642 13.823782 12.219833 2.7225883 5.0309954 -0.0072434573 -6.8491645 -10.833272 -12.246985 -15.599821 -6.072819 0.28384206 29.384314 -4.756337 -7.301088 -2.148029 -0.2675094 -5.387157 4.1389422 1.8435103 -0.668775 -12.360124 0.37689906 -5.9667645 -5.7207465 -15.519795 16.552622 22.299334 15.684884 -6.542619 -4.1190743 -2.4852216 4.573244 6.110475 5.530584 -1.6825536 -1.4527606 22.196503 -4.0949316 -15.49771 2.4112375 3.5349426 -1.144153 1.5031327 7.7117643 2.7981806 0.058880016 14.494998 3.1065674 5.9925113 -20.881475 -6.969271 -2.7359948 -3.2946894 13.413975 4.5843434 -12.290245 0.6502522 9.450304 -13.664603 -3.6939244 -27.551622 -13.336426 3.5642273 -7.080951 4.301953 7.3465657 -2.3105888 14.043471 16.189156 1.6304634 -3.8544493 3.417932 16.867369 -28.970861 26.663458 3.7060192 -10.216486 13.363682 17.832018 -4.716558 -26.836567 16.09978 21.575838 3.625323 2.100207 0.61253524 10.171992 11.318225 -20.57056 2.9023504 -9.003572 3.418939 13.187088 -13.158842 -2.0736403 6.16113 -18.596592 7.6613984 9.091695 -6.6259246 -23.845682 11.274125 -11.934909 -7.7007627 6.5540586 1.9877725 12.135995 -21.208529 -13.917024 6.803925 -18.532478 -6.4745116 15.069697 -8.381815 18.40406 29.47687 -0.7208139 4.085485 8.78166 9.251046 10.409104 7.043643 3.7867758 -11.086097 16.496677 10.16965 -20.28862 -3.0776103 11.885631 -0.06394196 -8.696072 -10.664928 12.525083 -8.7478895 -13.4817915 12.481976 -1.2812644 1.7609335 14.04859 2.6085074 4.235772 -2.2593808 1.4029167 -7.108551 -6.731796 -8.899045 1.938802 -1.3679855 10.548249 -11.643798 6.2741117 -1.7259285 -2.250939 -1.4432875 -4.464543 0.8122868 3.436009 0.22858177 -9.929691 13.555111 13.700559 2.7367437 12.546919 11.024936 -2.2362027 16.496784 -3.9092202 0.7073581 3.2546031 -15.848143 -7.986395 1.6398413 -20.16361 -7.9816594 19.51242 -10.437089 3.164522 -10.540663 13.061817 16.29719 -3.409482 -11.569752 2.577779 10.367406 -7.9571066 -4.0954523 3.1355786 4.609171 2.586873 -6.1844587 3.5836449 -5.771973 -2.8170385 3.4912734 16.825775 0.5609815 -2.5453608 4.223468 -1.2751925 4.0439467 13.029879 2.1782224 -8.402229 -7.48489 10.788008 -13.740115 3.7536547 -14.45048 5.8120546 -7.3022895 -15.617147 5.7811403 -2.8407137 8.930051 4.706648 2.4116518 10.436394 19.382093 2.2504315 -10.273252 13.428899 20.936092 22.098124 -13.899979 5.4316845 10.266479 5.1181574 -14.7288685 -25.126987 -15.065931 -22.940012 16.674128 10.069082 -2.6043577 21.65327 1.7604358 8.831274 -0.46156392 10.238026 3.149003 14.3721895 -8.177097 3.6302786 -15.652395 0.48096925 14.218898 8.204264 3.0840921	Lissoclibadin 1 is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an animal metabolite, a marine metabolite and an antineoplastic agent. It is an aromatic ether, an aryl sulfide, a tertiary amino compound, an organic heterotetracyclic compound and an organosulfur heterocyclic compound.
56927776	9.002022 20.467207 7.6918964 -8.951993 4.3495493 -26.38529 -4.3035192 16.643673 3.8636365 15.17987 19.34248 -13.876695 -0.3893783 5.969759 5.4044023 -12.117095 6.189343 -0.19329809 -31.695593 13.327557 -22.05453 -20.763088 -19.70111 -18.73176 -17.631691 9.201652 6.0797434 19.681944 -8.960964 -17.422153 -3.5426462 -5.72936 1.9695756 16.10096 20.663113 10.13994 4.0878863 21.331055 0.13823807 9.312256 -14.716841 -1.7714577 -3.0190215 -7.3729067 -18.454176 3.0908694 8.829036 -1.3779655 -6.4410014 7.042496 25.49009 -0.25230443 15.294089 12.632185 19.860731 -5.426647 3.1267636 -2.6067142 -9.307299 -11.729203 6.3811436 -12.759292 7.527265 13.552574 -3.976707 0.07338792 9.138447 2.3124824 6.776911 -0.64724946 3.03315 8.786283 -20.769518 6.008628 -3.5367522 1.9149579 -21.004683 7.372082 6.4991045 7.033136 -9.1621065 -13.594689 -1.790476 8.561609 4.1774797 -3.3283162 10.240784 10.14313 15.441687 -9.056856 -4.7244215 0.6428838 7.23951 4.3864093 -10.141318 0.9188561 15.468829 -3.000112 3.7315686 2.889822 11.117344 7.29876 -12.002804 -3.4298844 -5.731919 -4.207371 -0.27209386 -4.2419653 8.959208 23.103052 -18.954618 -5.4540343 -15.246824 -2.5174246 15.52729 1.2912142 -2.9970708 0.81328785 14.50191 14.28104 22.184336 -4.767474 -23.902933 -2.0776849 13.204628 -26.438295 30.688427 18.877878 -2.891775 21.792238 14.86307 -1.9010525 -18.784498 19.172838 25.586136 2.3051996 8.667321 -1.5355686 30.083237 15.970686 0.3421855 -6.2825646 3.8934903 19.035944 28.674717 -25.369152 -4.218503 27.736734 -20.996376 2.3800938 14.475118 1.8019938 -24.180752 -0.33532286 -5.01175 5.412866 18.518757 20.709333 24.461807 -11.281001 -17.509556 4.8543744 -19.372805 -12.479781 10.0952635 -14.3272 27.172295 13.632539 -20.385342 0.32777804 5.956675 13.1969185 12.393861 -6.201151 2.198277 -6.630301 25.818308 11.329106 1.3858986 -7.3138494 4.159733 -0.5739528 -9.437816 -2.8323786 12.205679 0.25819176 -5.960474 -2.4799047 3.641173 1.3928149 17.094168 15.403298 3.5640368 -3.32263 -9.280638 6.0909348 5.5441113 -2.1656497 -2.4590414 -2.8371181 -12.196423 -11.077337 12.061637 18.307816 2.8883204 2.6022122 4.2713394 -2.9691434 14.464306 13.777733 2.1678824 2.5557063 1.5865498 1.7651808 1.803719 9.494045 -5.8231387 3.5217538 14.299342 0.3525914 -2.3751688 -4.327758 -11.33398 8.510558 -19.74382 -9.360532 -4.178941 0.41858256 -1.625097 -1.9900674 -0.027875032 13.7378845 -6.9997716 -8.313335 3.1109443 1.2852082 20.61372 -6.790652 -3.973174 -5.515764 9.029046 0.078635335 -2.667019 -8.079359 13.287973 -2.110077 2.325187 -4.469717 -4.970659 0.36541396 17.531796 9.047436 4.739192 -0.10600722 -2.7187707 7.270301 8.377959 -19.266108 -5.5124326 -6.852137 0.90293956 -11.279578 -2.398672 -4.7424636 6.458653 -2.9812713 6.96022 3.8427022 11.743752 -8.188166 -1.9636607 7.962951 17.397238 2.794265 22.267576 6.253431 -0.12536488 -13.309261 -0.6524927 2.2334437 0.30984393 -4.924541 -9.741214 -0.3696368 14.440061 -7.3697033 0.887866 -8.493745 8.965441 -4.9162345 20.682947 0.908899 14.853594 -6.9733424 4.847245 -17.132624 -2.5918005 9.502565 8.051133 8.957555	3-oxo-5,6-dehydrosuberyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of 3-oxo-5,6-dehydrosuberyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxo-5,6-dehydrosuberyl-CoA.
9386	2.4860787 13.59756 -4.2617397 4.3171372 3.4180684 -4.0217586 -14.337122 -8.929215 2.0624504 6.4206514 13.576566 -5.1363435 -12.923862 20.742575 -8.341049 3.1172156 22.596516 -10.936619 -17.333786 14.685229 -16.694355 -11.1626625 4.4865985 8.735803 -14.761498 1.9106569 2.0713599 -6.474802 14.921874 -5.3474903 -6.9684668 8.320345 7.18185 21.39817 0.10425593 -3.6670382 16.32077 6.2115626 -10.121435 -12.580295 -8.139317 4.546934 9.800155 -13.467206 -12.040816 0.20697927 -2.0392108 -1.7821324 -5.8790483 -10.429798 9.888021 6.0555124 3.8774188 -2.308554 -6.779447 21.49553 4.5045743 -2.6073585 -5.075385 -7.77872 26.842548 2.326594 -0.37400773 4.8223524 -2.5764205 -4.0506563 8.128086 7.4409614 4.401217 1.2465448 -17.761673 6.950309 -6.257774 1.8399633 -1.7491984 -12.804057 17.987154 4.3686466 13.5526085 -4.228218 15.562218 -8.77624 -7.011342 3.2597713 9.724118 -14.555448 11.738348 7.142485 15.550266 3.5019858 -5.848894 -19.616947 1.8544031 -4.907203 -2.4403687 9.841994 16.773638 -2.2581806 -13.964279 8.253518 10.795168 -4.317595 5.534664 -0.98626316 0.8476052 16.117443 0.8296905 9.076123 -8.031838 18.450968 -17.169657 11.352332 16.297379 -6.1282988 1.5005257 -8.523352 -12.040497 -0.9978464 0.3543002 0.85307586 10.548746 -11.591423 -17.07847 -4.271413 5.283899 -6.839201 6.6446285 11.481651 2.3024423 14.049032 3.3583863 -2.4158578 -20.03782 6.4697537 24.688416 12.9479475 5.187156 -5.08008 4.3974338 -1.0098042 -0.9136734 13.818508 13.710832 10.230566 8.058265 -18.33841 -16.2162 4.647545 -0.48059195 -1.3458349 -6.2976575 -11.761015 1.3254342 11.079283 -4.942218 -3.2921772 16.924175 14.545908 0.48198223 -4.114357 8.009141 -8.084812 -2.317998 8.226892 -16.305576 -3.397664 21.38064 -13.6498375 -15.635234 -4.4151535 -1.2299052 0.3623156 17.613935 0.91254455 13.3223915 -18.01468 20.725712 -0.86975336 -6.011382 10.917417 4.1763954 12.776142 -7.773566 -2.4939263 16.757812 7.172384 -19.562973 9.092105 17.226389 5.0451455 26.556627 8.714989 0.18947488 -22.994854 13.276734 -6.9848886 21.006874 -1.4472669 -7.59598 14.322643 8.701725 11.72155 -2.5871968 2.0061126 2.3460274 4.12111 -0.80581206 -3.3607159 12.5796795 9.258489 -6.99006 15.69199 0.7420547 3.8394456 21.283907 7.200438 -12.501672 14.278461 -16.251919 3.5692139 7.472718 -20.75623 -7.970251 -15.985891 -1.2205405 -14.059386 -1.0191712 5.8545356 15.017555 6.5916004 9.729795 26.772333 4.8685694 -8.1020355 1.3110126 12.483976 -8.115867 10.465933 1.190432 -16.164925 0.6142174 4.5414066 -11.284175 24.601856 -10.741752 -9.211541 11.782312 12.058363 -14.788876 -11.785471 -0.3417095 7.7122917 9.710934 3.3501334 -10.401872 12.608945 5.1322975 -2.5555887 7.726724 -2.7793183 -13.176237 1.8306773 -5.2890058 12.922842 -4.3707547 -16.13717 1.7335 -3.634012 -1.2638719 -15.66299 12.508868 5.931052 -1.4435976 6.864174 27.974394 -0.7505205 -1.8389506 5.1402645 -1.6001893 -7.1943574 -10.639457 1.5997397 -11.070415 9.256076 5.4627666 0.45380256 -17.125622 -4.657036 -1.4966272 9.772943 11.577634 -0.5875457 24.94139 5.2005725 -0.0037889183 -23.2211 3.8496091 16.515781 14.215867 12.93515	Perfluorodecalin is a fluorocarbon that is decalin in which every hydrogen is replaced by fluorine. Capable of dissolving large quantities of oxygen, it has been used as the basis of an artificial blood substitute. It has a role as a blood substitute and a solvent. It derives from a hydride of a decalin.
71464531	-0.19496626 2.012898 0.2506292 -5.3996677 0.45321697 -6.0001726 -1.5198827 3.6348512 -3.496677 2.2539356 3.6297903 -6.6154594 1.229522 1.253339 -1.1527493 -4.802127 -0.5892381 1.025308 -9.11613 1.7083385 -3.7501254 -5.579208 -1.6785036 -6.7537546 -2.7924237 4.909316 0.8040311 7.4439225 -3.3128076 -7.8403807 -2.0292764 -5.5350385 0.27444732 5.197103 4.023104 5.206514 -2.4372983 10.639132 0.8480896 7.7943687 -3.769596 -3.1671784 -1.3495548 -1.9004995 -9.810857 1.498546 0.5382419 0.7593292 -0.8555341 3.244368 5.673316 0.31343544 5.5307097 3.5044916 5.71783 -3.0265188 2.2557282 -1.7100775 -1.1282905 -2.7856224 -0.29652202 -6.834886 2.6873662 6.7657404 -0.6799839 2.2572596 1.838165 -0.5596321 3.7848232 -2.877437 1.1563982 3.6085272 -5.381874 2.971747 -2.028662 -0.7054808 -4.8823614 1.2756116 0.93322223 3.9211042 -3.5886154 -3.0124893 -1.8126953 4.0439644 2.2081811 -1.4853271 1.5328634 4.0854826 5.5460863 -1.6311338 -1.833531 3.5815732 3.9406714 0.9925443 -1.0033525 1.5979003 2.878691 -0.27627754 1.1590495 1.817987 2.845154 0.7597694 -3.1500313 -2.7600527 -8.381101 1.9243805 -1.3496896 -3.3107193 2.8193324 6.946006 -4.389233 0.4443513 -7.711245 -0.8188616 1.5542105 2.8858287 1.6295648 3.1675174 2.337599 5.300564 7.3378024 0.06080907 -3.515926 -0.44586566 0.89492047 -11.770539 7.6306276 9.657989 -0.12126765 4.2547526 7.353351 -4.1238513 -4.2783117 1.8143954 4.334897 1.4229703 1.7104666 0.87092406 13.015161 0.56780714 -4.4589777 1.3034437 0.53142464 4.6795955 8.842462 -11.168568 -1.5277369 5.8880863 -5.262311 1.6092354 2.3072534 -0.9870444 -10.678971 1.1366976 -2.1890955 2.549676 5.023831 6.4613433 11.221979 -1.1612656 -9.250182 4.880945 -3.017717 -6.9454546 3.9534671 -3.8676867 4.9491496 7.9127626 -3.4078953 5.2215743 3.7577758 6.616449 0.6930752 3.7151291 -0.16794962 -0.7189897 11.719078 4.6836653 -7.1434364 -9.124975 4.627453 -0.47915 -5.1778774 -0.9577588 6.361914 2.4012053 -7.151906 3.2411323 1.6060643 6.533639 7.9214973 10.712006 -0.3190903 -2.7989638 -2.1107917 -0.25492343 2.2287698 5.949605 2.7455153 -0.5689435 -6.1916 -0.7039994 2.8466268 3.3034575 1.2007849 -2.8916662 2.2935894 1.0375248 3.5864797 2.9657397 -2.417346 0.7077551 1.080574 -5.0206547 2.0737588 -0.4399739 -5.6838384 -0.6781368 7.197913 -0.99359995 -1.2373227 4.9164166 -5.7123375 3.6192136 -11.228456 -0.24567148 -2.2066336 2.7322917 -4.0596237 2.9633365 3.3480139 2.509326 -5.523668 -5.6060886 3.8243847 1.8526595 8.301743 -0.9190371 -4.0559864 0.35087198 -0.16691543 0.52600205 0.6090938 -1.6848315 2.1551123 -2.0057685 0.33715275 0.7440433 -3.1911674 2.0939512 4.936616 2.6624475 -1.6184428 1.6522596 0.13930684 -0.6932574 6.342253 -3.4022253 -2.9735255 -4.356353 3.3895228 -6.1517406 -0.12231621 -3.1622307 3.627156 2.5771608 1.4544562 -3.920474 5.118977 -3.1110106 -4.8234715 -0.34806466 6.4317746 5.982662 3.6100323 4.445601 -1.3080584 -2.2298822 -0.05509475 -4.7877703 -5.150877 0.040627334 -1.0165772 -1.1157849 4.8246655 1.6398494 2.5761175 -2.0696282 3.967632 0.55847424 10.130646 2.677836 5.266002 -3.0300236 1.4555329 -8.0595255 0.6737729 2.2375553 5.9716163 4.4205256	O-suberoylcarnitine is an O-acylcarnitine having suberoyl (7-carboxyheptanoyl) as the acyl substituent. It has a role as a metabolite. It derives from a suberic acid. It is a conjugate acid of an O-suberoylcarnitine(1-).
440004	-1.4141023 7.0509224 -0.037519515 -1.5911998 2.677354 -10.73218 -4.8077946 4.842071 4.669896 5.448222 4.1242337 -9.27481 -4.0192394 10.026321 6.2255015 -1.7471812 2.311791 -3.4884932 -17.203989 5.7613153 -6.2187533 -5.8749566 -9.508816 -3.43186 -5.559365 1.1489792 -2.177835 4.632593 2.7794244 -8.838239 4.396875 2.2977686 0.7535179 4.495464 11.095539 -0.24679267 -0.6472981 7.39397 3.6764235 -3.8185709 -5.8268814 0.9177108 -1.1736484 -1.7993712 -3.6875098 0.14212978 2.0592926 0.67888147 1.3894998 7.714716 6.223705 -4.2036085 6.02985 2.9119067 6.4701953 -1.1949153 -0.79571813 -0.97167796 -3.866541 -3.7262862 -0.9857502 -3.161769 3.0559807 3.7522428 -5.5497394 -0.27430314 1.0449085 0.75014603 -1.3757458 -0.5264533 -1.2252895 0.22671646 -6.0782237 1.5243244 -1.7056153 0.0789465 -5.868218 6.292964 2.9144444 2.7897773 -2.0787094 -3.0935638 0.79186285 4.5683494 1.7723604 1.1299886 7.6303997 1.0918736 4.064158 -5.7035594 -1.2257433 -2.6045673 0.81323254 -2.055366 -0.756319 -1.3591048 1.9794524 1.4446688 0.49445325 -2.1528032 0.4442129 -1.5354153 -6.0201206 1.4439487 4.8854895 0.9344312 2.5331774 0.5725767 0.2525509 5.0707946 -6.3256664 1.4094688 -2.2805178 -5.4236293 8.787838 -3.667641 -0.29905772 4.334531 7.079962 6.33746 8.451384 -0.8210846 -10.144345 0.13236934 6.5558147 -9.52401 13.340611 5.1552486 -2.962275 6.4397717 3.0607123 1.6022338 -9.709196 9.035857 13.389513 3.0850484 3.0058498 -3.5564735 9.576027 8.258878 -2.1720722 -0.95041674 3.893964 4.4258385 10.451108 -4.541169 -3.3235674 9.409216 -10.9058895 1.1177255 7.662857 -1.4225749 -12.057106 2.4805443 -2.099075 -0.99104977 8.850318 5.006237 9.463164 -5.4409003 -4.168979 -0.53505665 -9.8413315 -2.1041393 2.2246604 -5.5696945 17.125145 5.776564 -2.2761867 0.17891006 3.1123557 -0.0921464 8.009085 -2.9484549 2.8043408 -1.9497862 3.6343307 0.9335889 -0.3469097 2.354278 -1.7739208 -0.08124271 -1.7461298 -2.6917143 5.8970356 -4.079224 -1.6042173 -1.0399675 -2.2757075 -3.9996748 9.452188 -0.30939808 -0.64795357 0.7156769 -1.1365216 1.1417623 -2.5994318 -3.437352 0.35387886 0.85565376 5.04658 -3.0311158 3.4174685 5.446366 2.1255472 1.6427318 1.071449 -4.063693 3.5494547 4.8179555 1.7562206 4.102855 1.0700023 5.03079 0.4615145 7.6656756 2.4554985 5.419791 0.09645231 -3.1772182 -0.86113 -11.679465 -3.2348807 1.887092 -3.6535852 -5.3994823 -0.82112837 -3.0642083 3.7924237 -3.4769568 -0.48627737 3.9675434 0.37878796 -0.14531231 -0.8725502 2.4562132 3.9136705 -0.22698212 -2.4704392 -2.9193125 -0.7085458 -4.467732 -3.807623 -0.18205614 2.4750574 1.3622854 1.5243725 -2.748856 -2.8824596 -2.7508843 5.060631 3.3967104 2.9359362 1.5711699 1.8437477 4.7363715 -0.22270916 -10.029754 -3.6302862 -2.4456067 -3.6707525 -2.117575 -0.46725902 3.4206042 -1.5458214 -0.95442456 2.0697606 1.9927295 1.9813856 3.08401 0.17854035 1.7789509 2.847364 1.8371041 11.758786 0.62002593 2.0587351 -1.5511143 1.2052267 0.78686666 -0.7046397 -3.528046 0.6788772 1.1769359 3.240067 -5.83529 -0.5552596 -5.258852 3.8800342 -0.93373185 2.8381982 -0.33438495 7.994998 -2.98629 1.3794891 -7.5143676 0.26416108 2.1367464 1.809965 1.3854544	N(6),N(6)-dimethyladenosine is a methyladenosine compound with two methyl groups attached to N(6) of the adenine nucleobase. It derives from an adenosine.
9007	-1.6837796 1.2514416 -0.11418605 -1.335347 0.68871343 -3.7084336 -2.7191327 0.24530965 -1.9210079 0.5792016 3.2715192 -2.9829566 0.91416335 4.7506294 3.0417845 -0.26551682 1.0853018 0.106631145 -4.6158686 2.6322668 -1.3356646 -1.4848627 0.9218097 -2.9544008 0.18091942 -0.62433136 -0.94154483 3.206511 -1.0080465 -1.1499736 0.075793505 -0.6022985 1.3897165 1.6611512 -0.45216724 1.7202575 0.47667238 0.8558274 0.14412114 -0.9642329 -1.0786167 1.6157439 0.35411215 -2.6197786 0.43939036 -2.3766248 3.305089 -2.056631 0.7808377 2.354465 3.0737326 -0.33140987 1.2097521 1.0055938 -1.1621246 0.72149724 -2.2357383 -2.0795562 -2.1548576 -0.4163217 -1.5896914 -0.5492686 -1.0005187 1.1141646 0.31756216 -0.91845846 -0.20440021 -0.64862317 -0.738746 1.8544767 0.7895024 1.0135702 -0.2690423 1.3256234 -1.0936371 -1.5534406 -2.9082341 3.872715 2.1885688 2.8447125 0.85137874 -1.7926612 -0.27729353 -0.49024993 -0.16599141 -0.9520833 -0.052865267 -2.0682037 4.485525 -0.8536189 -0.7277086 -3.1272838 0.2928748 0.4259898 1.3624067 0.48945796 0.24816301 0.42832842 -2.3431811 -0.26974317 -0.74194264 -2.4275203 -2.6362288 -1.3234602 1.652695 1.470424 -0.16261183 -3.4823108 0.92697895 0.37447178 -1.4102528 -2.343863 -1.9818234 -0.68578035 2.8896365 -1.6390284 1.6563753 -0.1498965 0.2466289 1.5878162 0.97726643 -0.054698635 -1.6045244 -0.59917426 3.8220553 -3.4914265 1.6666768 2.4193838 -0.8451154 0.26133728 1.4621123 0.34050876 -3.2712204 -0.20734927 3.1327894 2.4108386 -1.0046288 -1.2887931 0.8370101 2.1225061 -1.6132351 0.046201453 -1.0804151 1.2266393 4.960751 -3.4209833 -0.4509783 -0.20851314 -2.226248 1.35644 4.2543225 -2.014033 -5.6938376 1.444865 -1.0228143 1.5791981 1.9676251 -0.3492586 0.76079524 -3.7916195 -1.4459454 -0.4074679 -0.8798276 -0.91645676 3.4791207 -1.2655004 4.844558 2.3968282 -1.3968053 -2.0484855 0.55176175 0.22835451 2.5278177 -0.51672214 1.8679351 -1.9147251 1.814879 0.3890381 -2.8739245 0.389324 2.8115337 0.19291726 -3.2870626 -1.0320122 2.110539 -0.6289796 -3.2194693 0.9871688 -1.001458 0.95215046 2.1372678 -1.3300264 0.4182934 -0.8249234 -2.7157826 -0.78768545 1.9022181 -1.120894 -0.30733848 -0.53173316 1.0789238 -3.4877741 1.3345805 1.1146592 0.015420418 -0.46811792 -0.64966804 -0.2954631 2.3954806 1.5427244 -0.7245593 2.522898 0.13013713 -0.12995839 2.015727 0.44698933 -1.1622825 1.9133575 0.09503758 -1.6464968 1.6480274 -3.9030552 -2.5668414 -1.052639 -3.0174382 -0.2361261 2.9143448 -0.69306546 -0.18514873 -1.7839404 1.4025707 4.348316 0.77296793 -1.3204203 -1.3742101 0.2074824 -1.7898335 0.26593474 0.3038054 -1.2046666 -0.011938557 -1.1776454 -0.9159651 -0.13924584 -0.14028226 -0.9906194 1.2045996 -0.7333099 -1.3418677 0.9613079 -0.39540136 2.6618054 1.7588744 -0.20665905 -1.6155946 -0.27726367 0.64003533 -2.0395675 -0.026017247 -2.142555 -1.1452838 -1.7305372 -2.8866498 1.6791914 -2.9694483 -0.77739346 -1.287163 0.76823974 -0.15832739 2.1251674 0.9030635 -1.6911488 0.36372304 3.8781147 4.212768 -1.7280128 1.8888891 2.4126656 1.0814545 -0.34869173 -3.4203215 -3.479116 -3.1661396 3.090463 2.4210975 -1.453588 2.6888087 -0.4675241 2.4254754 0.022791445 0.697462 0.8746469 3.260634 -1.0950539 0.8918495 -1.9066489 0.38943678 -1.0057658 0.77025247 2.2827077	3-methoxyphenol is a member of the class of phenols that is phenol having a methoxy-substituent at the 3-position. It is a member of phenols and a monomethoxybenzene. It derives from a resorcinol.
70678656	1.4795532 9.910079 5.6360965 -0.83353525 2.116733 -22.582159 0.6607297 2.9025698 11.0061865 6.955788 4.9054847 -6.400499 -11.657554 7.0604143 5.646884 -3.6492553 2.7318923 -5.9260445 -23.944857 12.310803 -12.36311 -15.805282 -15.446526 -4.9434614 -11.019498 6.7746196 1.4584031 6.911955 1.3752688 -5.6659145 1.473916 -3.7735896 1.8351794 10.498672 22.032164 -2.0187368 -4.51256 12.203384 0.87799394 -2.353335 -14.367934 -1.1319952 -3.2694721 0.53213525 -3.920347 2.1844494 2.2595434 5.143094 -2.9593992 20.644606 13.603108 -6.8407836 13.947332 2.0782359 18.030407 -2.2423964 -5.7249236 7.165502 -9.014113 -1.1785126 6.3862 -7.8524723 -0.5388541 8.519118 -5.8103666 -0.78204733 3.1119037 4.1352596 1.5385704 -8.580169 -0.60423946 5.390306 -11.272497 3.8310685 0.16721869 -5.6299005 -20.852232 11.821904 -0.35617363 4.8627653 -10.33848 -9.602144 -4.1682057 3.3534958 3.268898 -4.721472 13.850336 3.61895 8.031656 -1.1299489 0.5115766 1.5083214 -0.90289927 0.74666923 -7.7757354 -4.093751 9.761095 1.9092996 2.5698252 -7.1976 11.272388 0.6349575 -15.353599 -1.1550261 11.083902 2.056712 0.95653534 -2.9730341 3.2960112 5.2652154 -9.992168 3.8735707 4.895042 1.9931626 21.235619 -9.230785 -3.1639228 0.81793404 15.5337305 6.3713307 15.271023 2.4913964 -18.35847 -3.5702796 7.7329197 -23.143612 19.875359 9.134721 -12.130337 7.2311883 2.1004398 4.8888364 -12.804863 16.16612 22.81121 5.4838285 11.736595 -5.0507326 14.905108 13.930153 -6.003661 -1.3200201 4.623978 6.760038 22.485786 -4.467499 -3.4776804 19.665276 -13.577823 3.1942246 11.383599 8.587056 -13.2456665 -2.0697956 0.7083659 7.818682 21.527699 11.187596 18.147966 -3.408673 -18.74231 2.6926007 -9.821041 0.23201275 6.3160315 -6.943779 27.24645 7.497803 -16.491436 1.1746511 9.210703 13.124115 7.7279906 -5.1606 -2.187849 -0.4499124 13.00197 11.694035 2.8837023 -3.1253765 -11.003577 5.5275035 -9.054537 -2.3791726 0.4757174 -7.0420184 3.8138514 -10.264668 7.068185 0.71039104 5.522818 10.731385 0.62974936 7.973604 -5.16264 8.192648 0.9231559 -0.30528635 1.4166522 5.0267467 -3.303966 -2.0111337 8.340395 14.473894 7.699208 0.77077824 -1.8353801 2.0201185 0.80403006 11.79516 1.3685973 -3.9711359 -9.231824 -4.614638 -8.087495 7.250583 -0.17200483 1.4331315 6.57293 -7.1850276 -3.5081823 -3.1542733 1.4897618 9.9417715 -4.050006 -14.238388 -12.80844 -0.2006925 1.6827404 6.041461 -1.2312713 3.9199913 3.3487833 4.859005 0.08763962 -0.3399508 14.186508 -2.2826116 -10.1845875 -3.3941796 -1.0751977 -2.5118415 -1.5555178 -3.6909451 9.382567 0.44696674 -2.857624 -5.4162765 -3.9576266 -2.5676806 4.03546 1.8269525 -5.018566 7.959893 8.961092 11.013277 -1.5112908 -22.6645 -3.1824632 6.211874 -5.966092 -2.8164492 3.7240775 -4.219147 4.35264 -4.5623975 6.5726314 4.949821 11.806545 0.7395961 -0.119552374 2.3002484 2.7214086 -3.4798906 18.104933 11.3362875 1.6519814 -11.7413 5.256904 5.9481983 4.995031 -7.2065015 -2.698507 0.22157271 11.310972 -13.078789 -7.380044 -5.930956 12.211329 3.6678002 4.701011 -7.161373 16.953382 -3.5464766 3.5200076 -16.262398 -4.6691604 -4.9354367 9.004009 4.2861147	5''-phosphoribostamycin(2+) is an organic cation obtained by protonation of the four free amino groups and deprotonation of the phosphate OH groups of 5''-phosphoribostamycin; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It derives from a ribostamycin(4+). It is a conjugate acid of a 5''-phosphoribostamycin.
5284235	6.2031837 6.5785613 -1.7532619 -4.4580812 -5.5060306 -9.772861 -4.0024295 1.3364714 1.1507351 9.1660795 6.670949 -10.713038 -2.4193146 9.772447 0.78661054 1.6910627 8.324408 -4.435029 -13.148981 7.444201 -10.427529 -11.052522 -9.404834 -4.4130683 -11.36261 4.326336 3.641912 17.046066 -1.8280727 -8.61624 1.75653 1.3557718 -2.6742055 9.547528 14.244393 1.4479346 -3.511493 5.969228 -7.2161784 2.7993772 -7.9634266 0.5528555 9.603404 -0.5271933 -4.9975786 -2.061819 3.281859 0.803377 -2.2720878 9.19506 6.8788877 -3.6706314 6.238469 -1.1702843 5.1804447 5.5643826 1.792081 8.425665 -1.3934741 -1.9556057 6.0419235 -10.578947 -0.23951386 14.478813 -5.698415 -2.1284416 4.929621 5.8222833 2.0795977 -5.4192495 -4.8154187 5.674891 -8.837422 0.45952845 2.7800188 -6.3632154 -5.540234 9.929789 3.8823204 5.444496 -5.9216666 -2.5374103 -1.4220227 9.949464 3.789423 -10.617304 6.4625 -3.1650553 15.480549 -4.533849 4.139789 -2.9511836 -3.2505667 3.1337996 -2.8897104 7.37261 -1.0214158 1.4054632 -5.5502424 -2.5195844 3.3380075 -7.3797545 -10.497977 -0.88970256 6.8623023 3.9453938 -11.452086 -4.619346 -7.0806084 9.388929 -9.969616 0.54817975 4.2834716 -0.72558385 7.937748 -8.13852 -1.292489 2.4513762 7.7527227 9.862837 4.7145863 4.680376 -7.022143 -2.132015 6.208218 -12.256214 13.054154 7.78991 -8.197733 6.893404 6.249865 3.0095186 -12.425462 3.8820634 10.169618 0.46058148 5.433635 4.1636286 12.984906 6.619444 -8.186828 1.588475 1.5379059 6.2174335 4.4203815 -7.2291155 -8.1646805 7.6459756 -6.0572896 1.1360495 -3.05961 -1.9813173 -9.749765 3.7642534 5.9645786 -2.7234004 9.443845 6.5699277 9.402451 -3.8581972 -10.501812 1.6229192 -7.255365 -5.9796095 -12.317457 -3.168443 13.245932 3.891746 -6.9360237 -2.7380028 -2.1083915 7.2015195 2.0837429 2.3038871 -4.5879498 -3.7446907 4.8575654 13.662815 -5.48095 -2.2264054 -2.959126 5.4070377 -9.214099 2.1058834 6.522489 1.2621558 -0.15211385 -2.6113658 5.290457 5.71762 9.171083 10.0087185 5.309774 -8.679646 3.2090244 4.440904 7.1482873 2.4640918 3.3707721 4.008029 3.7466817 3.665554 7.6078906 8.406294 5.6583395 4.095239 3.3073297 -0.7788572 3.4844244 6.603556 2.8983393 -3.2963212 -7.3701215 -5.6419077 0.8217616 4.8362455 0.4048454 -4.0951996 1.0926679 -1.7725799 3.3922164 -6.1829777 -4.395359 2.5990982 -3.2749517 -7.960527 -7.9868445 3.007409 -2.5399852 9.149696 1.4588659 -0.35159802 2.2411387 0.7394989 3.5863566 2.3062477 6.2974834 0.44958484 -2.2271786 -9.655023 -7.744887 -0.7969463 -2.970119 2.2270577 -2.4770012 0.10104576 -3.2551181 3.4602904 -4.278611 -5.9176855 6.460099 1.8303509 -3.4752448 5.905227 0.057530433 7.8681135 6.3946667 -5.793403 -1.1474712 5.17917 -5.749759 0.42049158 -4.72223 0.5662551 -3.8671074 -1.9864473 4.276452 -3.157788 8.083947 -2.2353756 -1.5727863 -3.209343 -4.7187986 5.0355387 12.240666 1.5005888 -1.0304285 -4.3036327 -1.6253052 -7.024002 -8.912677 -3.2775328 2.4647176 1.1796618 3.9224098 -9.328709 -13.071278 -2.421292 12.04156 4.427838 4.4382935 -3.1498313 15.583628 -3.293904 -5.852541 -15.788414 0.109313995 -2.8498423 3.6161299 6.09267	3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid and a hydroxy monocarboxylic acid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
23724671	-2.6594741 4.0634346 -2.5148077 -1.9507272 1.0443802 -9.084988 -3.729242 1.8206003 -0.5976943 2.164257 5.3377776 -7.364415 0.9149628 9.145679 5.9044986 0.6080277 4.241504 0.22857004 -11.204293 4.4123554 -2.9681585 -6.6383204 -0.6698399 -5.570772 1.3755031 0.52996325 0.20935154 7.4153843 -1.4374795 -2.2951374 0.21775939 -1.9640374 3.916143 4.2891936 1.2523968 2.4216404 0.3649575 2.0814202 -0.39196447 -1.9779906 -3.5198987 2.5323472 1.0065268 -5.357922 1.1556858 -3.9393709 6.7237577 -3.141111 0.53476775 7.7310023 6.097604 -0.14667284 3.7285526 2.7344341 -0.41612053 2.295799 -7.416522 -2.6523113 -2.703249 -0.7499689 -2.361382 -1.7436278 -2.6933203 1.8281173 -1.2457185 -1.5309701 2.1827424 3.0010989 -2.358608 3.3793209 3.0595288 0.40212154 -0.12051561 1.6415486 -0.72139335 -5.3237867 -7.613442 9.009027 7.8440013 5.632031 1.7492512 -4.066604 0.26933402 -0.54781574 0.5412898 -1.8366878 1.100567 -3.142173 9.081468 -4.0511355 -0.54409117 -5.7289286 -1.3056275 0.56643176 0.39265665 0.74447566 2.389237 0.9091876 -5.170421 -0.67301476 0.9067217 -6.7847953 -8.653636 -1.3169063 7.571335 2.0380366 -1.4629536 -3.1550078 1.8263077 -0.7933567 -4.552886 -1.9389191 -1.582048 -1.652106 8.301561 -4.931878 2.117144 -1.4058204 2.5698423 6.57016 3.314475 0.10588148 -5.970306 -2.934817 7.965791 -7.352001 5.079544 5.8938026 -4.1605577 2.8354337 2.4661324 1.4123429 -7.6783442 0.39076287 10.574772 5.8785343 -0.7808356 -3.5223548 3.7931995 7.307498 -2.980092 -1.4213228 -0.35087132 4.542019 10.554025 -5.9963355 -2.0294485 1.3671451 -7.6586075 1.0538461 8.837962 -3.0019572 -13.34226 2.8213565 -2.9063444 1.7008216 7.77522 0.6799766 -0.57324475 -7.7787657 -3.1955874 0.7067425 -1.9985571 -2.7494705 6.8936324 -2.3431902 12.728342 4.1090813 -4.168767 -6.3067293 -0.843773 2.2201338 7.3036375 -1.9386003 1.163466 -1.9439592 4.2240205 1.5673572 -3.6183808 4.6749396 2.876745 -1.452393 -9.910527 -3.7923038 3.2226787 -2.1176672 -4.4127946 1.0052118 -0.20085996 0.86791927 4.18713 -1.0984046 1.2430391 1.4228599 -6.4282107 -0.26173285 5.099231 -2.145902 -1.2734427 -0.62625515 2.3293488 -9.564785 2.2803075 4.262119 1.2168264 -0.74511683 -1.4003525 -2.7247553 5.3251276 2.4627237 -0.20060676 5.901709 0.5400825 -1.861093 2.6739342 2.2756078 -1.0851966 3.3238385 -0.57106596 -4.6017966 2.4673622 -8.863814 -5.095835 -0.16136341 -6.1617913 -2.8473094 4.5305605 -2.4141448 1.322058 -3.7841063 4.9191113 8.08158 3.7540326 -1.3564985 -4.3284445 -0.22573964 -2.1474862 0.96955657 -0.8956943 -4.198242 -1.0646425 -6.0551624 -5.6382065 0.72715795 2.090294 -2.7902336 2.4005296 -0.94318604 -2.3981123 0.38904864 2.8057513 7.801039 0.20343834 2.6358483 -2.7713475 0.49635786 2.9406059 -6.559189 -0.678391 -3.6393473 -1.5399439 -5.5380397 -4.5891767 2.3089242 -7.6790514 -0.55956346 0.71080285 1.4615707 1.1371908 4.237922 3.1498423 -2.7872884 -0.7650528 9.082494 8.920416 -1.3303648 3.9213078 4.5664144 2.4089973 0.5774936 -9.020363 -6.7505445 -3.801231 6.622909 6.061792 -6.0682483 1.3497522 -0.7943882 8.386001 2.2130823 -0.375126 -0.38202536 7.933193 -0.86934125 1.9401352 -6.2825747 4.3633914 -3.6921422 2.478122 4.686881	2,6,7,4'-tetrahydroxyisoflavanone is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 2, 6, 7 and 4' respectively. It derives from an isoflavanone.
102928	-0.7658447 6.239648 -2.667407 -1.3645083 0.6040751 -7.0087786 -6.1664753 1.3254361 -3.2669923 2.117846 5.077583 -4.5017505 0.79176664 8.325319 3.1652346 -1.3614033 2.9159915 1.5934892 -7.4384074 4.5409775 -3.0408497 -2.1865838 -1.1250683 -4.7321754 -0.51985544 -0.20679162 -0.96556616 7.5922847 -1.3739303 -2.5565593 0.28868884 -0.8831008 3.6756387 3.1791615 0.6793331 2.8863587 1.9964607 1.0234971 -1.5410384 -1.9857218 -1.8917032 4.252725 2.76149 -4.131039 -0.08867377 -6.160438 6.78411 -4.7045274 -0.31995088 2.061098 6.130705 -0.71865135 3.4330006 2.3736463 -2.154769 0.7087428 -3.9104686 -4.5930166 -4.408397 -0.036882788 -0.7737766 0.5454048 -3.9312792 2.479245 -0.6823575 0.027595937 -0.0033559129 1.5501812 -0.770925 2.5392034 0.1599743 2.0054262 0.20959534 1.3170745 0.61627424 -2.2709563 -5.9820175 7.4918356 5.573928 5.639951 1.8120816 -3.7109027 1.5609984 -0.49388605 -1.1833383 -2.1587 -0.14937693 -5.1954465 7.7644606 -3.0720928 -0.97387916 -5.97978 -0.6216152 1.0748922 0.61306816 1.447855 0.48330632 0.03249146 -3.9714613 -0.8354714 -2.5333693 -5.7940593 -5.5446835 -2.3519175 5.0972137 3.315268 -0.49985528 -6.100643 1.627154 1.5610312 -2.6185873 -3.910771 -3.7247262 -2.4559085 6.9765787 -3.8480215 2.9488204 -0.11566865 1.588402 4.2922053 1.8212636 -0.2523966 -3.7627444 -0.8432257 8.610592 -7.3208423 5.0762773 4.1798553 -1.4386573 2.2443821 3.761457 1.1454576 -6.6283693 1.8507963 7.481294 4.180947 -1.3534865 -2.961324 -0.57722825 6.233857 -1.5530505 -0.20202318 -0.3666927 4.1975813 8.026548 -4.86319 -1.6012037 0.80065364 -5.608174 1.9392457 8.075926 -4.5321717 -10.854665 2.455256 -1.4460927 -0.65258574 3.6559587 -0.7866811 0.048924893 -8.083125 -2.2238765 0.31102931 -2.9087613 -2.4303765 4.919785 -1.6177777 9.3744545 4.434936 -4.0119734 -4.984367 -0.6589706 0.2551566 5.2020373 -1.2899531 1.9651824 -3.5357268 2.9399426 0.5899755 -4.231831 2.5946774 5.2997713 -0.039895035 -7.016884 -2.5774505 2.9535263 -0.31005496 -5.4455833 1.4681991 -0.9560319 -0.45240855 3.523763 -2.8741186 0.89511514 -1.4272454 -5.2477307 -2.1075442 4.5497813 -1.4051583 -0.6796156 0.6855027 2.059857 -8.841328 1.7482538 3.8402565 2.9435298 1.8823167 -1.133981 -2.2548838 5.459288 1.8866422 -1.09726 5.247711 1.5550208 -1.0325394 3.8681276 2.2490582 -0.854899 2.3987873 -0.98514485 -3.1515648 4.0124774 -9.043779 -5.3060684 -2.1098435 -5.2627077 -0.8798122 5.658981 -1.9650518 1.3121032 -2.3396277 3.2793572 7.3831806 3.7624345 -1.750467 -2.666151 -0.74511737 -3.1437194 0.32898888 0.17989953 -2.8388774 -0.86053276 -6.3737993 -5.2434797 0.050299868 -0.64611834 -2.833562 3.2476048 -0.30845442 -3.371625 0.42192435 1.4653339 6.3741717 3.5317073 -0.8651401 -3.411322 0.38927048 3.9107604 -4.528614 -0.31143945 -4.811483 -2.9041615 -3.1022894 -5.179881 2.6594725 -6.7198167 -1.3051137 -1.8103886 0.8187078 0.24074966 4.0612617 2.590806 -2.7686753 1.1035699 7.1701922 8.575449 -3.1600792 3.8275099 4.482433 0.7475745 -0.14165334 -9.735356 -7.069488 -5.821263 7.9995413 3.4656477 -4.0087814 2.2849026 -1.2281034 7.0693398 0.40144837 -0.012291707 0.9406877 7.7745256 -1.7240514 1.7834677 -4.9205284 2.1255748 -1.5162712 0.59750354 6.2570524	4'-methoxyflavanone is the parent member of the class of 4'-methoxyflavanones that is flavanone which is substituted by a methoxy group at the 4'-position.
76857	-2.9149597 -0.67769706 -2.5448616 -1.2723567 -1.0262799 -4.0739117 -0.8342881 3.7757604 0.19727354 0.8204561 0.41588005 -4.2183843 -0.5627744 4.898112 3.5522158 1.1806355 3.6436794 -0.5646277 -7.406577 1.9702635 -3.9312758 -2.6073766 0.52518326 -4.361499 0.9294056 -0.35108316 -2.0683105 4.971214 -0.4198953 -1.2377272 -0.6338784 -1.4094962 3.7073271 2.8489454 0.75403106 2.3189406 -0.39286703 1.3657503 1.1060163 -0.6331007 -0.9209679 -0.7352492 -2.9365504 -4.867498 0.63675255 -0.48976147 4.1793756 -1.3709394 0.2118766 4.019643 3.199689 -1.4589514 2.4198067 5.0324965 0.1440374 0.31165433 -4.182042 -2.242579 -1.196893 -1.460088 -1.2382214 -0.61069447 -0.0029787496 -0.9623463 -0.75361997 0.68585616 1.3905597 -0.85111624 -1.0171831 4.09047 2.8420475 -0.1111252 -1.120812 0.36362147 -2.3056588 -2.663444 -2.0671816 1.8960973 6.9811573 2.269329 0.6091035 -3.1418402 -1.2508138 -0.053316906 0.45278665 -2.1818404 -0.26241302 0.015931152 4.163953 -0.7363324 0.5761735 -2.9423947 -0.5427865 -0.90242034 0.4363681 1.8242204 0.54996556 -1.7952052 -1.7352352 0.2653337 0.6888558 -2.4761508 -4.7270145 -2.2809458 1.8162178 0.3267352 -0.32715875 -0.7148042 0.7723192 0.5898292 -2.285099 -1.002397 -1.5839379 -0.4850608 3.6473536 -1.2683656 1.2207595 -0.07047959 3.484006 4.0211606 1.8756583 -1.3950163 -4.0073214 -1.9760535 3.3863025 -2.7263424 3.3036294 2.5837727 -2.5793283 2.7746093 1.6403247 -1.0201159 -6.723328 0.87781143 5.344178 3.7792904 0.19862923 -3.3215902 4.427767 4.1619825 -3.2954059 -1.2944431 -0.9847131 2.7198684 5.1442504 -3.3935258 -1.7359463 2.6162255 -4.533586 0.78295463 2.8690882 -2.8805509 -8.93267 0.38053373 0.32729068 0.67656493 4.938589 -0.03914213 -1.0995296 -1.2140656 -0.45157295 -1.0813589 -1.895897 -1.1091537 2.6479063 -3.2082458 4.517591 1.733645 -1.5348146 -2.0354717 0.84381 0.7400347 5.124955 -3.7066042 2.7725296 -1.5248353 2.267555 1.1370158 -2.0865784 1.6268885 2.886356 -0.95594406 -2.7027268 -1.8696935 3.2394278 -1.3544137 -3.6482813 1.7421225 -0.17269804 0.87091553 3.9385822 -1.2628531 0.8053601 0.9819281 -5.5614552 -0.30062914 2.2769253 -1.9171431 -0.61012316 -1.3438492 0.03780078 -4.4758196 3.59767 1.8842503 -0.39178833 -1.018982 -0.43243426 -1.8867201 1.6800967 2.236968 -3.999636 5.145621 0.008002803 0.5110484 4.7046623 -0.9742268 -1.2958064 0.8877133 1.3141375 -1.2473792 2.3668227 -3.5771575 -3.284042 1.3743901 -3.0962086 -0.43027556 2.614892 -2.253483 2.164607 -3.7587516 3.0195272 3.8202822 1.0161625 0.6004942 -1.2307904 -0.5128709 -1.0938077 0.39298892 0.19525658 -0.14870591 1.6857151 -4.7209325 -2.0425618 2.0331051 0.7001992 -1.632407 2.8781152 0.8036191 -2.0761049 1.6716003 2.1897922 3.4748306 3.877341 1.1489086 -2.5176702 0.43516564 1.88617 -5.613595 2.8681097 -2.6817245 -0.7155833 -1.6611516 -1.6010627 0.0280549 -5.8087125 0.032525614 -0.1206115 1.0325375 1.0996411 1.0036262 2.599475 -2.2378466 1.3132584 9.053833 6.797703 -2.5647266 1.6032417 2.8895295 -1.9125371 -1.4521476 -5.566443 -4.1644864 -4.837175 0.569033 2.751822 -4.6592097 1.0769819 -1.9774426 2.2887974 -0.17785726 1.4129533 -0.13622218 4.9736023 -3.819993 1.4640133 -3.4960778 2.3789744 0.22458947 3.7397501 1.5131754	3,5-dibromo-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring. It has a role as a marine xenobiotic metabolite. It is a monohydroxybenzoic acid and a dibromobenzene. It derives from a benzoic acid and a 2,6-dibromophenol. It is a conjugate acid of a 3,5-dibromo-4-hydroxybenzoate and a 3,5-dibromo-4-oxidobenzoate(2-).
49859652	7.4315295 19.131464 6.2161293 -6.5518804 6.3572063 -22.95656 -4.349221 15.015771 6.082477 12.878349 15.948099 -12.056338 -2.6378639 7.9480233 5.1443467 -10.090777 5.503459 -1.7490587 -29.293028 12.440414 -21.7122 -17.527964 -18.158573 -14.703563 -16.804483 7.019572 4.2845087 15.513056 -7.0849614 -14.23618 -1.964578 -1.7831324 2.6932738 15.195826 17.248999 7.3528876 5.3034286 17.378256 -0.54184014 4.7259426 -14.113122 0.3811987 -3.32918 -7.6443486 -16.250263 1.2911822 8.846956 -1.3671198 -3.9988482 5.849464 21.79866 -0.9825226 12.92828 9.334043 17.895292 -4.262465 3.6829114 -2.494221 -9.538388 -11.598051 6.3966255 -10.338968 8.811957 10.936033 -3.3536325 -0.69186693 8.018426 1.7095712 5.1327224 2.3950005 0.14363328 8.255445 -18.597927 6.422977 -2.3442159 1.4379454 -17.58979 6.1459517 6.2090755 5.484039 -7.3125496 -11.085325 -1.9194012 6.0241218 2.8502061 -3.1340632 12.32487 9.238461 14.821018 -7.268116 -5.317151 -2.1253295 5.7283483 3.338974 -8.312007 0.88320386 15.272527 -2.190707 4.6469955 3.2870486 9.710887 8.102638 -9.393089 -1.4836658 -2.8318074 -3.8147438 0.42655465 -1.8373078 7.224068 20.980555 -17.983404 -5.3465796 -10.427191 -1.9286522 14.890015 0.053751662 -2.9940174 -0.5402239 12.9539175 11.214447 18.313965 -3.9787664 -24.741503 -0.8582207 10.742616 -21.436283 27.662642 14.956016 -1.6956763 19.58857 12.264039 0.28882045 -17.080439 17.831572 23.707933 2.789905 7.5889225 -0.8005884 24.389444 14.220833 0.22165279 -5.9660335 4.213612 16.580824 25.893042 -21.362148 -3.879116 25.154247 -20.625704 2.6263587 14.437673 0.94335747 -20.688139 1.2347908 -5.2137156 4.3683896 17.702835 19.476791 20.13018 -10.086649 -12.248227 2.2918708 -19.428095 -10.106021 7.6572576 -12.795878 26.482805 10.158036 -18.15277 -1.4202018 6.1568503 10.84249 11.938319 -7.1874557 2.5085402 -7.800063 22.564857 9.346342 1.9887183 -4.9337945 2.6392522 -0.2654861 -6.6409955 -3.496252 11.216957 0.296877 -3.5917342 -2.6173086 3.8119876 -0.63154405 15.194488 12.086891 2.2711172 -3.824981 -7.727745 3.7373583 2.7816021 -3.8196688 -3.9696605 -1.4745935 -9.067215 -10.705874 10.463514 17.16139 2.2767286 4.6688685 2.5206082 -2.54191 13.545218 13.472052 2.5458233 2.995404 -0.35553148 4.7988935 -0.19588281 11.177027 -4.754552 7.718015 11.448162 0.2325427 -1.7009246 -9.002056 -8.804227 5.9055576 -15.159848 -11.336817 -3.2509367 0.13474783 1.488464 -2.387527 -1.1779456 14.093479 -5.27859 -6.65856 1.9794128 2.2727826 17.125519 -4.2464676 -1.2460644 -4.3759356 8.119323 0.1407504 -2.1093638 -6.180082 12.638256 -1.8391334 3.598048 -5.176351 -3.8671534 -2.1863325 13.496951 8.195766 6.828458 -0.41695732 -3.6035783 8.346447 4.723667 -18.697765 -3.4468713 -4.136158 -1.1148862 -7.516409 -2.3926425 -3.1404946 6.272104 -4.6587954 5.380161 4.1729994 9.321221 -6.4750524 0.63063335 7.1836467 14.568595 -0.62178636 23.418612 3.3440578 -0.4285817 -13.407272 -0.62002474 3.503632 2.54138 -6.996398 -9.388589 0.83678204 12.996593 -8.778442 -0.8677616 -7.6053524 6.6951776 -5.1616783 16.973846 0.4569765 14.332134 -6.470718 4.03113 -16.63251 -3.743476 9.958563 6.227617 7.7252083	Fluoroacetyl-CoA(4-) is an acyl-CoA oxoanion that results from the removal of four protons from the phosphate groups of fluoroacetyl-CoA. Protonated to pH 7.3. It is a conjugate base of a fluoroacetyl-CoA.
23615304	1.8190259 7.699589 2.8898368 -3.2920554 -2.4360502 -8.828815 -2.5371408 3.1902485 -0.32174 2.6685667 6.252768 -5.8898625 -2.1516697 1.4962078 -0.67783135 -1.3360863 -0.4378995 -0.755995 -9.608284 4.0747924 -6.9342422 -6.843064 -4.1446805 -4.306981 -4.8103004 2.7016022 1.3777204 4.051594 -3.2055511 -5.6623516 -0.9557375 -3.4902096 -1.1334134 3.4133918 5.312926 4.898898 -1.0658058 5.1901474 -3.4216838 3.3650253 -4.940041 -0.3519218 -1.3946493 -2.7544923 -3.5048711 2.7936442 1.9448217 1.1579646 -3.209344 2.6973104 6.6653666 0.18194744 2.9393764 2.2790086 4.981159 -0.7954866 1.701098 1.146556 -3.4885473 -2.6272917 0.6398482 -4.982865 3.6870613 4.779578 -0.31595725 0.7459407 3.674647 0.4781555 0.045128584 0.47752407 1.248588 5.0632586 -4.125941 0.7586133 -2.5200849 -0.51482797 -5.0070662 1.6514277 1.0525036 2.7835033 -2.992451 -4.7522283 -0.84984046 0.36069688 0.94370407 -3.47419 5.24758 4.646782 6.848035 0.47074425 -1.0551074 -2.3477175 0.68546635 0.8261343 -0.3549424 4.895577 3.7251472 0.1973098 -0.6690334 0.8338394 4.952755 1.5318805 -4.4799204 -4.4697256 -1.8915197 -4.0951595 -3.3564994 2.3550606 1.6742789 2.9140315 -3.3045173 -4.351647 -2.9156733 0.010076746 5.199768 -0.269498 -2.671285 0.36269754 2.9043307 2.8472223 4.448317 1.402441 -9.084166 0.0977654 1.4199642 -4.129163 6.0346146 7.7017875 -1.0407164 2.841197 3.8767827 2.4455976 -4.983712 3.9824433 6.7039003 -0.6364793 2.1058905 -0.2793423 9.22508 0.66913605 -1.925514 -0.60328144 -0.9239848 4.098949 7.5637155 -8.134503 -0.1434036 5.689672 -1.55626 1.5292706 2.451197 1.4512677 -7.0164294 -1.0479115 2.0279837 2.6072881 5.5272884 5.6201973 5.7154455 -1.1586473 -4.669451 1.6886095 -3.3379514 -3.511243 1.6680105 -1.7888553 7.5462723 -0.16052721 -4.121044 2.75496 1.5008217 6.047432 3.0181603 -2.4903204 -3.1767187 -0.46622312 8.850961 6.746824 0.23579036 -5.8609834 -1.8411565 0.019266784 -5.4997783 0.7425505 1.5996119 -0.42055756 1.2944794 0.021969423 3.2993095 2.287149 2.6091774 6.608567 1.4810163 -1.2386887 -0.82801205 1.6031448 3.3068862 1.2132633 -3.0947645 -1.8164599 -3.7447493 0.2070286 4.2316546 3.76762 4.3566694 0.68644166 -0.98653126 1.8803296 3.783343 3.4793634 2.947187 -1.7109892 -0.86370635 0.7314708 -1.5506502 1.7202842 -2.4348578 1.4006585 6.4033523 -1.0025463 -2.3546433 0.18762964 -0.7637556 3.631462 -5.502519 -2.299322 -1.4700927 1.9199581 -3.554231 2.2000155 0.63497555 3.668981 -1.8602877 0.19988087 2.482215 -3.4105494 3.5392268 -1.9055853 -3.0828276 -2.45815 0.7594211 -0.016613811 1.1617881 -2.2187665 7.199684 0.4136654 -2.4591303 0.28630424 0.3829831 1.5156379 4.0063705 1.2777468 0.11641715 1.9353783 0.19154894 -1.1364453 0.9573147 -3.4719272 -0.74595803 1.8136635 2.1635966 -2.9519153 1.0418679 -1.4643497 2.1305785 0.17610194 1.5161608 -0.5503328 3.585547 -4.7302203 1.709291 1.1924645 -0.61422765 -2.1482408 8.328921 6.59874 -0.5149688 -6.663471 0.38999605 1.714335 1.1382726 -1.3501617 -2.1118703 0.4912203 6.317951 -2.7054517 -0.73462695 0.011152443 3.9239392 1.3841257 4.949466 -0.29818588 5.444564 -5.88291 0.021524899 -5.028486 -3.8824112 2.4964707 4.253424 3.9771814	L-sorbose 1-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-sorbose 1-phosphate. Major microspecies at pH 7.3 It is a conjugate base of a L-sorbose 1-phosphate.
50909889	-2.3011339 4.1308575 2.219918 -4.3311496 -0.15334524 -10.745058 -2.8447545 2.0170348 1.3343529 6.894932 3.73974 -1.7607597 -1.3191273 3.7136765 4.1265388 -2.5723052 8.145044 -3.047655 -15.403974 6.9921737 -7.4864435 -9.245069 -3.8258886 -9.901915 -6.7567105 0.3383108 3.2609181 11.034392 -3.8544376 -6.9996076 -0.12654178 -2.625029 1.3966526 8.392705 7.7549124 5.2214665 1.4658438 8.878546 -1.1949437 4.154182 -6.070547 3.3131995 1.3159463 -3.4668932 -5.1970005 -5.3820353 4.7374697 -0.6123781 -1.1855539 12.162153 8.704132 -0.34719533 8.21665 1.4521737 7.347188 1.7856164 -0.84291255 1.9906119 -3.741531 -2.4205587 2.6218855 -5.6718736 2.4802423 7.2851353 -2.026581 0.532288 3.2037616 1.3198214 1.9193568 -0.11066536 -1.8213681 5.335697 -10.69042 5.938313 -1.411583 -2.46175 -11.643897 7.52436 2.0934625 5.9587817 -8.036611 -3.941218 -0.87983555 3.249482 3.477256 -4.009025 3.8463411 1.5181285 11.695938 -2.854803 -3.0832427 -1.1136402 2.0195546 6.1274753 -1.1727647 0.23599795 4.2615166 1.3316702 -0.23001486 0.36924154 4.3753805 -0.1855388 -5.5976 -2.0468543 3.5975044 2.055791 -2.0829966 -3.917723 1.595739 9.503396 -7.80892 -2.2224865 -7.594486 -2.7443702 7.4951606 -4.8297863 0.5406573 4.634943 3.2896366 5.735291 4.6563563 1.1768252 -6.2210183 -3.0823927 6.8686295 -16.222158 12.452707 7.408569 -4.1460867 9.536261 6.7509484 -0.08102612 -10.781604 11.996286 11.012538 3.4121268 -0.78290606 -1.0003684 12.042 7.7885647 -6.9272194 -1.2835317 0.0057440214 5.519742 16.299904 -13.661631 -4.46603 10.950812 -11.230744 2.8422596 8.364201 -3.3047824 -9.203024 6.241844 -3.2817504 3.34018 8.976683 6.709462 14.072101 -7.6347237 -12.839476 0.6770877 -8.419095 -4.136368 4.8109527 -2.2406304 19.932335 9.814924 -10.654701 -0.5976298 6.369007 7.904266 5.639034 1.631908 1.0763218 -5.8214216 12.404131 10.458265 -9.8919935 -5.169905 3.7600884 -0.7742248 -7.7424154 1.3238047 3.9785235 -0.3699078 -4.2297535 1.0435468 -0.057653725 2.1741633 7.8425517 3.0567243 2.5704787 -0.38790017 1.1316044 2.5241547 3.6201267 0.31681496 2.4515977 1.6984864 -3.7993326 -6.824312 4.5016837 10.631272 -1.0884135 -1.2141958 0.527913 1.0653915 3.0829918 5.5286016 1.2116458 0.49336714 -0.9100419 -3.017799 0.3223222 6.636166 -6.549653 1.9200659 3.9962695 -1.1226599 2.5464027 -2.2221823 -4.9467187 3.8052049 -10.566497 -3.8883367 -1.3202288 4.292835 0.9351223 1.20645 1.7332753 6.780339 -1.2222263 -2.862671 -1.8817756 2.3857114 5.4212146 -0.6869373 -6.27833 -3.6157079 1.1656679 0.9616469 -0.040483393 -3.520295 4.459523 -0.5353869 3.3298552 -4.5409 -4.92767 0.021430984 4.9772196 6.8559647 1.7231253 1.88044 -2.7449014 2.207965 3.5341156 -9.589428 -1.5449089 -0.1858314 -3.2511828 -2.5955822 -4.528999 -2.8618698 0.5679532 -3.3477445 1.5964096 4.1690874 6.6437206 0.040973127 0.08720646 -2.2057505 4.360391 4.8456163 13.137841 0.83481675 -3.7064362 -1.2795541 2.2019608 2.573148 -7.983259 -3.6304257 -5.338409 3.8822596 8.299482 -4.2553077 0.739113 -2.630561 9.382812 1.4532682 8.584986 -2.2866662 13.4576435 -3.4217687 2.548436 -12.055856 -0.41574454 2.1562335 4.5867767 5.5645347	N-benzyloxycarbonylaminoethyl-4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucopyranoside is an aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having benzyloxycarbonyl (Z)-protected aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively. It is an aminoglycoside and a carbamate ester.
50994405	-0.22469476 7.4128304 0.7742358 -0.7752594 -0.37939784 -8.801605 -0.50216675 1.8192693 4.575377 3.8879032 0.2445516 -2.7342472 -2.9643712 6.8308697 2.002353 0.319822 3.7185836 -1.9133397 -11.084961 6.975449 -4.0825367 -8.313374 -6.122309 -2.4860337 -5.535642 1.9368007 0.9793721 4.180039 0.383281 -2.2646606 0.3943972 -0.07470524 1.8405212 3.6306272 7.8899593 1.705198 0.2904689 4.412255 -0.9253441 -0.24621788 -5.5029974 1.435922 -0.23934293 -1.4975127 -2.4830995 0.031106278 1.6173205 0.49832305 -1.633171 6.9571495 5.821907 -1.9491833 4.656912 0.046157263 6.795839 -0.036679104 -2.3103185 2.0925841 -2.9832916 -2.010013 2.3774219 -5.0814075 1.3683648 5.353267 -1.4110274 1.0553105 0.17420788 2.9629798 -0.30241275 -2.4311779 0.3329301 3.508938 -5.317651 2.080594 0.6926062 -1.6259663 -6.173552 5.7763624 0.7179772 1.7021846 -1.8242388 -3.2292173 -0.15644878 -0.2844296 0.14228213 -0.91835546 6.790906 0.49280253 5.997459 -2.5472581 -0.7162566 -0.6076815 1.3378892 0.013084911 -1.3373557 -0.4208439 5.434304 1.4322561 0.09557369 -1.7436475 5.4798374 0.3329739 -7.3623257 -1.484845 3.4127681 -0.87589675 0.6716109 1.2557099 1.7656841 2.0570643 -4.202511 0.38318682 0.8358552 -1.0922234 6.2629943 -4.093006 -0.79856443 0.632743 4.198331 3.19037 4.8887944 0.5643043 -8.737914 -1.1443782 2.0045147 -6.425477 7.013427 4.566978 -4.5510488 4.7420144 2.4550762 3.9623725 -5.841114 4.9975076 11.321418 2.8155298 5.1416764 -1.6073779 8.61104 6.574933 -2.5289993 1.2271411 0.1300027 1.5814868 9.222421 -5.4845796 -3.3045778 6.8905377 -6.6349688 2.7331443 6.422474 0.20905033 -8.446519 0.71285486 -0.68739295 3.0698557 9.958513 4.994828 7.4723315 -3.1960757 -6.013465 2.1238785 -5.009839 -0.8465525 1.5466678 -2.1655033 12.107673 1.1153519 -5.7891116 -0.84336245 4.350884 5.19019 4.8616533 -1.374778 -1.1034577 -0.5835106 5.6599026 4.3098373 1.0039374 1.7888641 -3.2926664 -0.12126369 -5.2272043 -0.9742033 1.8681172 -2.9973698 1.7654226 -2.1111338 0.6574266 -1.2079759 3.3865948 3.779893 1.985759 1.1979952 -0.38803136 3.6690717 2.3249893 -0.5350146 -1.5399857 0.47129387 -1.3792545 -3.1930652 4.2271237 5.4002404 2.5705376 1.3746456 0.118218064 0.60177344 3.442157 6.284585 2.2866948 1.502358 -2.131023 -1.2746837 -2.184296 1.7637753 -2.771846 2.9495091 4.8791704 -3.422206 -2.4113135 -3.4208932 -0.4935675 5.4901805 -1.6479722 -6.045602 -2.9302561 1.2130923 1.248493 -1.7918171 1.4672633 2.3972223 1.2809002 0.9868173 -2.082091 -1.0394608 4.33689 -1.2427406 -3.5432591 -2.3404222 -2.7197902 -1.0619183 -1.9516652 -0.07299103 5.386324 -0.61853564 -2.089245 -1.5939585 0.48092926 -2.5704165 1.6011142 1.5716146 -2.3246534 2.930449 2.8599763 2.4892352 0.3309992 -7.173151 -1.4787128 3.1970174 -4.432366 -1.7717029 -0.031003881 -0.5011823 0.42479646 -1.9722645 3.6276522 -0.30700403 1.1539708 -1.2177467 0.3938349 2.2281342 0.18074818 -1.642873 6.4084196 5.270644 -0.5426772 -4.0936704 2.2765841 2.1781328 0.9958682 -2.9663744 -1.481151 -0.06502539 3.9857502 -6.4167633 -1.4761761 -1.9967734 3.0920918 1.6780025 -0.634125 -3.917425 7.165738 -0.41847956 0.44382116 -6.453746 0.3752745 -0.7614775 3.8201485 3.6126602	Valienol 1-phosphate is a cyclitol phosphate that is valienol carrying a sigle monophosphate group at position 1. It is a conjugate acid of a valienol 1-phosphate(2-).
12819	-1.2512937 3.8240209 -1.9899162 -1.4022282 0.09086065 -4.588852 -4.3512635 2.6490352 -3.4397335 1.933741 4.649043 -3.5908241 1.6043476 6.360162 3.3407886 -1.5841787 3.5227325 1.0890697 -6.652456 2.3640325 -3.0115023 -1.4126798 0.5535431 -3.5974932 0.34470952 -1.5292181 -0.36621788 5.356928 -2.056252 -1.7719375 -1.5175103 -1.2673843 2.566418 1.3256983 0.7697594 3.9093707 2.6642215 0.969749 -0.004870087 0.5873004 -1.3483243 0.63159716 1.349093 -2.9264498 -0.86382115 -0.304755 6.1284184 -2.9818652 -0.38195926 1.5449817 3.9512324 0.23522091 2.2199109 1.8992642 -2.3481116 -0.07380391 -4.218569 -3.6359313 -3.2227976 0.32241848 -0.85836095 0.6706507 -0.8558925 0.86942863 -1.8392268 1.7452488 -0.59361476 1.0460331 -0.6103049 0.5004857 1.1038294 1.5360179 -0.6297264 0.8593502 -1.2294449 -1.2131383 -3.049306 4.9505577 4.336835 5.516292 1.2334404 -2.9325657 0.9335112 -0.6532657 -1.8069012 -1.2245162 0.20780408 -2.2993422 4.1728826 -1.3389639 -1.1430907 -4.3449206 0.18064086 0.6777109 0.49539363 1.1154625 -0.2186849 -0.10077524 -5.00191 -0.14344859 -1.5725098 -3.2499707 -3.919354 -2.209072 1.8298584 0.40112406 0.25213382 -3.1349819 2.4709165 -1.8645768 -2.5617535 -2.6092253 -3.0995963 -1.6906666 4.204556 -2.8584473 2.041637 0.5084768 0.70702004 4.252971 1.1474848 -0.2347727 -3.4075866 -1.0856355 5.3959126 -4.5135775 2.1346953 3.5351336 -0.6509008 -0.26984388 2.7802248 0.73020166 -4.612924 -0.8927364 3.942877 2.6049714 -2.0258696 -4.7056093 0.21410313 3.548118 -1.1503626 -0.4112589 -0.5240134 3.5912304 5.9547405 -3.3970442 -0.61974907 0.6593781 -3.942364 0.38940638 6.6960235 -3.5323555 -8.945897 1.2486397 -1.2089111 0.5962421 1.9769874 -0.42873675 -0.07600205 -4.868574 -0.89802897 1.0157292 -1.4240937 -2.008862 4.176832 -1.1186882 5.5496464 2.3340058 -1.3910263 -3.499014 -1.1530038 -0.033844247 3.8272328 -1.2664129 1.995131 -1.9854279 2.2627976 -1.1060355 -3.4680536 0.13702548 5.500934 -1.4502052 -4.449227 -1.6057879 2.2587593 -0.9475771 -4.843089 0.9609058 -1.6858037 0.0025141835 5.2048416 -1.1937922 0.24597017 -1.2117354 -3.861081 -0.46870804 2.7635105 -1.2671013 -1.320025 -0.65632 0.89718616 -6.65698 1.5924914 1.5245675 0.5045072 1.757525 0.5936322 -1.2981931 5.6166334 1.9066032 -0.6987357 4.99198 0.94898987 0.26241446 2.7587264 -0.4712201 -0.55604255 1.3348833 -0.5186322 -2.5433545 1.2389467 -4.6762004 -4.059896 -2.2320309 -3.879408 0.52930284 4.274336 -1.5767968 0.69732565 -2.4553902 1.5520982 5.342943 2.1207912 -1.1285914 -1.7582836 -0.9371134 -2.1422415 -0.23446217 1.092903 -1.2253222 -0.31150252 -3.6488028 -1.814958 -0.42128742 0.24985561 -0.7030414 0.8946655 0.83819985 -2.9395487 2.7033079 1.1613755 4.0347686 2.8666384 -0.63594013 -2.6125083 -0.9693905 2.6650078 -3.2931275 0.9763311 -3.842609 -0.69483113 -2.6813042 -3.99065 1.6504476 -5.1007614 -0.096316 -0.6650502 0.9202349 0.845075 3.8918855 1.897125 -1.3774565 0.8944098 5.6054616 5.44159 -2.1232238 3.1456628 4.680881 0.9070703 -0.66960055 -6.2248554 -4.6587014 -4.028069 4.8637285 2.3661265 -2.6283004 3.118552 -0.5879388 3.4277062 0.28097522 0.64238286 1.2284417 4.0956087 -0.7710693 1.1107149 -1.1436626 0.8515167 -0.21659955 0.9073615 1.7185901	2-hydroxy-1-naphthaldehyde is a member of the class of naphthaldehydes that is naphthalene-1-carbaldehyde substituted by a hydroxy group at position 2. Active core of sirtinol (CHEBI:73158). It is a member of naphthaldehydes and a member of naphthols.
439898	1.4788907 3.283384 -4.1620674 0.059246354 -3.692626 -0.6788353 -4.2668624 1.9810388 1.235636 3.3842766 4.0750294 -5.426828 -0.3834343 9.73818 0.0037838705 -0.7862619 7.047755 0.751101 -3.8233764 3.9806128 -3.0134451 -2.4192345 -6.703014 -0.006903857 -2.2683957 -1.3223237 -0.1898351 6.8919663 -1.9434515 -4.753739 0.0015854314 -1.4930135 1.1472243 4.347475 4.5249166 0.5179847 0.789851 -0.017570525 -2.8902113 0.17526715 -1.5169964 2.5775552 7.2353616 -0.5780169 -2.4894698 -0.47182494 3.5619519 -2.5210168 -1.1754022 -1.5649347 4.6740646 -2.395623 1.5808365 1.2851189 -3.177663 2.955393 -1.0247269 -0.38637736 -2.9026098 -1.7036412 3.5120018 -1.4335179 -2.8488731 4.1165547 -2.1597884 -0.28422904 0.44184244 4.5046225 -1.4249098 1.7281678 -0.9835874 0.42447194 -0.24181674 -2.1057706 2.5240517 -4.0882406 0.028959513 6.342584 5.347415 5.164121 -0.8569692 -3.3005497 0.18719643 6.641259 0.6774661 -2.9112284 1.9641232 -2.504394 9.863857 -6.3520722 -0.29597837 -1.3586184 -0.5601777 1.6595951 -3.789264 6.0294046 -0.83761024 -0.2084416 -4.404037 0.85916436 -1.824882 -5.93851 -5.97267 1.4121257 3.7057812 1.1126771 -0.6898519 -4.09991 -3.7452214 4.7699714 -2.9745705 -0.13862507 -0.05433458 -2.2130518 5.5284286 -2.1985016 -0.026109222 -1.4668201 4.346226 5.1456347 -0.26692748 -0.14842895 -3.8730385 -0.11086139 5.274812 -4.612148 6.8493495 2.6348445 0.7758257 6.1890707 3.4534326 1.5635997 -7.1978297 2.480725 8.33933 1.7923509 4.412315 2.6405787 3.1044252 6.905733 -0.29965985 -0.033520773 0.8099505 3.6290197 3.4169793 -0.9079133 -5.2737217 5.469066 -1.1381302 -1.1110141 0.5198122 -3.0144763 -7.218294 -0.056242675 -0.44609928 -2.9552732 2.6647747 2.0918813 2.028724 -2.8325799 -1.7095124 1.0598006 -9.234886 -2.148592 -3.0147223 -4.8279777 7.311243 2.3885205 -4.0391893 -3.965518 -0.94332415 0.82057846 4.641787 -0.29406595 -0.29678127 -1.9375899 -1.2610441 4.065968 -1.661809 4.095582 1.7199862 1.155199 -4.0767293 -1.6855 3.7531965 -2.687867 -3.3139207 4.481996 -1.723379 1.105002 6.808187 2.2213943 3.6353884 -2.6079113 -1.1731558 1.729416 2.7232182 -1.8048912 -0.5083942 2.1678858 3.7591312 -4.521212 2.04735 3.4669476 2.1192014 4.777401 4.10182 -4.26548 2.4663677 3.4484577 2.1443148 1.0858104 0.10001242 2.523999 3.197845 0.85896635 -0.07566176 -1.5288208 -4.020127 0.07731862 4.044993 -6.6655073 -2.5057583 -3.029697 -2.8259618 -4.093385 1.5569192 -3.0419734 -1.1645662 -1.3688201 -0.2755596 0.8913574 3.2143826 -1.1750903 0.23104697 1.1029943 0.31674954 0.29982805 0.5810485 -4.008521 -3.0008783 -6.175501 -5.8830123 1.2357587 -3.1146643 -1.5755997 3.9218628 3.029722 -3.140655 -2.332641 4.178203 4.515688 1.9205707 -0.62603354 -2.934853 2.4061131 3.7312014 -3.529317 0.9448261 -3.3968706 -3.0915735 -0.59880733 -6.196784 1.3633039 -5.828284 -3.2893767 0.04487893 0.3361914 2.6006446 2.010876 3.2614806 -1.74616 -1.9139316 7.865622 4.3963857 -3.3911643 0.41110998 0.6886832 -3.8096082 -5.6631465 -8.360523 -2.1219022 -4.3666887 2.5258694 2.1281555 -4.261004 -3.9399517 0.96506214 3.2364488 3.1737514 1.359639 -0.3960379 7.814725 -0.060500294 -0.3207225 -5.769627 1.7990694 -0.5784849 -0.7602066 3.3450725	3-hydroxyhexobarbital is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a cyclohex-1-en-1-yl group at position 5, a hydroxy group at position 1 and methyl groups at positions 3 and 5.
9549196	6.221533 12.262168 -4.112092 -7.4294405 1.4017711 -2.9637644 -12.050242 6.4022875 -9.675859 6.880226 11.54686 -9.488296 0.96260685 12.142129 3.4253635 -3.6071563 8.381826 4.269448 -10.880549 5.9573784 -9.161288 -2.5173619 -6.6742344 -11.490208 -2.3897326 4.0460176 0.7097366 13.650894 -2.4497814 -5.1215124 0.80806714 -1.796489 3.5315485 8.384161 7.0150933 5.4426527 1.8811392 7.167059 0.57628566 0.35913604 -6.6250744 -0.39925617 5.6527247 -5.124693 -4.0775256 -2.178936 10.297485 -4.942203 -4.037241 6.911618 9.412701 1.0995817 4.1612263 6.157541 -1.7865449 -1.247041 -1.1467696 -2.5593061 -7.086064 -0.8685093 1.6184258 -3.0995088 -1.5973344 6.0726786 1.7798318 1.7296664 -2.4911664 3.7729335 -1.8091369 0.90605366 -0.45149225 2.4813557 -3.193184 -1.1913922 1.0011921 -0.6082704 -2.2346883 14.449034 10.340997 9.571602 -4.4863496 -7.996553 -0.15152487 7.9511666 0.7264099 -3.0536807 1.4507848 -4.986748 19.232569 -8.181103 -0.018844675 -7.2520223 -2.0525165 2.0143635 0.18807858 6.288871 -3.3271854 -2.4411936 -6.576614 5.229652 -1.3193219 -9.324136 -10.576018 -2.941163 3.984896 1.9429203 -1.1220212 -5.4419303 0.40747064 7.242528 -7.20887 -1.8585749 -5.4739175 -1.8136002 13.158581 -9.543647 3.2263646 2.2954772 5.4465466 15.202882 5.687612 0.33797783 -11.081725 -2.1944673 15.867345 -13.252872 12.696807 8.748541 0.39402223 9.298066 11.906798 0.6870827 -16.843597 6.281332 14.6706505 3.1319308 -0.7418237 -4.0030694 6.691243 10.052881 -5.28956 -3.4651942 -0.1437043 12.52768 6.9964347 -8.024104 -8.117163 9.53143 -10.795956 3.6865468 8.170447 -3.65643 -15.72754 3.9403155 -5.6908116 -3.8747578 7.3910236 3.3126717 5.34018 -12.093186 -4.389789 -2.3096323 -13.883852 -8.862733 5.3116684 -6.926591 10.421238 8.074523 -2.3628747 -2.2617173 -4.937092 -3.2880023 7.8465805 -2.712244 1.9262782 -3.4296815 1.8149924 1.6616101 -10.668833 -1.5236912 11.744375 -1.1194985 -5.247136 1.5940151 9.471579 0.6835272 -4.305398 4.0331283 -4.2848163 3.8822818 12.416829 2.137244 0.29552034 -5.4329777 -9.615354 -1.0868853 2.5539794 -0.3116815 0.48677206 -0.97718257 5.681721 -11.344083 4.8637247 6.5161076 1.9248766 2.9639125 2.0972824 -1.5735166 6.5312543 6.767842 -3.4902046 9.678501 4.824604 1.9125559 10.218525 3.066278 -3.4564342 -0.7663268 -1.6900407 -1.0920515 6.311153 -11.308154 -9.4111805 -5.3475924 -13.553366 0.09081081 8.006812 -7.508191 0.26549447 -1.9005718 -4.4068613 5.4080667 2.9212 -4.7164645 -1.8284523 4.128538 2.6327696 1.745188 5.3759828 -2.28846 -0.23097587 -12.005459 -7.2151885 -0.5822255 -4.5682216 -0.21174574 9.378607 1.6991566 -4.500989 6.3956876 6.447073 5.981767 11.034985 -0.4593554 -7.1082363 0.93087053 9.187461 -10.108157 0.76375043 -12.937665 -6.270117 -2.4572167 -10.437979 6.409669 -11.461383 -2.5160692 -3.4114664 -1.0888512 7.950601 8.162741 1.4099544 -0.41633415 3.254656 13.592481 14.513724 -7.146367 1.8394296 1.2055691 -0.8493453 -6.5802603 -12.389009 -12.394956 -7.0047126 6.1691065 6.0884166 -5.4432397 2.8541439 -3.130764 7.5932317 -0.8460261 3.4422035 1.9659135 8.970953 -0.17233287 2.4942834 -9.626142 5.6113825 0.0068612397 -3.9225738 7.4741554	Bis(7)-tacrine is a secondary amino compound consisting of two molecules of tacrine that are linked together through their exocyclic amino groups by a heptane-1,7-diyl chain. Bis(7)-tacrine is an acetylcholinesterase (AChE)inhibitor (IC50 0.40 nM, >1,000 times more potent than tacrine). It has also been found to protect against H2O2 -induced apoptosis in rat pheochromocytoma cells. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a neuroprotective agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an apoptosis inhibitor. It derives from a tacrine.
121947	1.5684032 6.5543623 -1.412298 -0.36568803 -1.1284009 -8.26739 -0.42631346 2.7457726 3.8427281 3.5810935 0.21435189 -2.7822318 -2.4925206 5.315417 1.4462638 0.37744546 3.7742012 -1.316151 -9.175388 7.2960167 -4.2509623 -7.9745975 -6.0238156 -2.6102343 -4.3781786 0.8443808 0.7518504 4.158067 -0.4606325 -2.3176866 0.065348744 -0.10689606 1.9476621 4.002647 6.825168 1.8532989 0.6973055 3.7753181 -1.0368706 0.23781642 -5.2476215 3.74009 0.8022955 -1.3997893 -2.447734 0.14651845 1.9486709 -0.39385203 -2.4267647 4.6779566 5.9763618 -2.303321 3.2689595 1.4150494 5.5852838 0.12403327 -1.4751384 1.5964376 -2.4350824 -1.7869143 2.6405473 -4.1501303 1.1136128 5.6904297 -2.665642 1.1222178 0.47100237 3.1095493 0.35013676 -1.2824961 1.3388921 3.4985538 -5.724441 0.8625683 1.0544255 -1.9085957 -6.4105115 4.6970196 1.7497275 3.023585 -2.2343795 -3.8284328 -0.55889374 1.2461566 0.42569837 -2.0940042 3.6687927 0.4251232 5.16165 -2.3555605 -0.55445707 -0.68275577 0.9389049 1.2966691 -1.712201 0.05025513 4.484381 -1.1901897 -0.54759896 -1.9597583 3.8344657 -0.40750057 -6.6958814 -1.8047675 3.0655732 -0.88265026 -0.86752814 -0.790233 0.54329777 2.5349717 -3.4198105 -0.53666174 0.36811844 0.38303164 5.2111783 -3.3516994 0.38947234 1.1702893 4.033091 3.1388547 3.8435056 -0.08324769 -7.2129536 -1.4641628 2.5238166 -5.101996 6.9431286 4.30981 -4.41332 3.890209 2.8917947 3.872892 -6.4988284 4.761679 10.171904 1.7425165 4.3682413 -0.31541038 7.3236012 6.5453515 -1.1985227 0.03233713 -0.9898802 1.9156436 7.489586 -5.01001 -3.1174798 6.3424573 -5.1566534 2.7333684 4.7863026 0.11438957 -6.922687 0.083096124 0.3572528 2.6153102 8.959573 4.278933 5.8846974 -3.0808532 -6.4306083 0.76868993 -5.1119757 -0.2571537 0.525831 -3.702441 10.264817 1.653011 -5.8247 -1.4835142 3.4671195 4.2857246 4.7016234 -0.6007802 -0.45061803 0.116980344 5.849395 4.641504 1.0885024 1.9159567 -0.68763494 -0.2782521 -4.839459 -0.70353 2.8148324 -1.6019002 0.19784893 -2.3978453 0.4319045 -0.31646547 3.7106912 3.2988858 2.7136025 -0.18381551 -1.674232 3.0872731 3.1571956 -0.050008506 -1.440617 0.10608248 -2.322029 -2.7971263 3.9425347 5.2553544 2.3782747 1.8087169 1.4095352 -0.34779343 3.3965507 6.006233 1.9134849 1.5269549 -2.2137246 -0.47457603 0.15291475 1.8656485 -2.689447 0.52435863 4.380941 -2.8261085 -2.1828656 -1.5121034 -1.9490665 4.4916577 -2.3599734 -4.7547026 -3.1887338 1.8071936 0.086626366 -1.3839984 1.879932 3.0716925 0.3127728 0.32695854 -1.534454 0.011912167 4.0132804 -1.1265903 -2.919863 -2.9505916 -1.6139722 -1.0614061 -2.0919645 0.773435 3.2251608 -2.003498 -1.1376882 -0.6655855 0.1633998 -2.9064102 2.549685 1.6371623 -1.6684358 1.8028537 1.9601195 2.844472 1.6127725 -6.3846827 0.015202522 1.7154918 -3.8927324 -1.9506677 -1.2858933 -0.7122211 -0.8443209 -2.1524556 3.5969048 -0.6860302 1.2648255 -1.4637908 0.22059755 2.609701 1.5534984 -0.5959941 5.224738 2.8284073 -0.7311028 -4.067668 0.045007586 0.8432574 0.42611408 -2.5164468 -0.58020085 0.0077902675 2.419583 -6.481575 -0.826629 -1.7590021 2.4392793 0.467127 0.6824677 -4.8983297 6.260294 -1.1190267 -0.83153605 -6.2624583 -0.03320715 -1.1086144 3.6439908 4.2389183	3-phosphoshikimic acid is a phosphoshikimic acid. It has a role as an Escherichia coli metabolite. It derives from a shikimic acid. It is a conjugate acid of a 3-phosphonatoshikimate(3-).
1558063	1.2809246 1.8477365 1.1167519 -3.980969 0.26746416 -2.717337 -1.2705088 3.0999827 -2.6315198 1.9428322 2.5993817 -2.7650385 1.1295964 -3.1137908 -1.330783 -3.674002 0.098439604 0.56379557 -3.5373032 1.0804068 -3.927773 -4.020164 -1.2696086 -5.569451 -0.60515076 3.056506 2.6736972 2.4437733 -2.3553808 -4.764352 -1.1830274 -3.7504091 0.10912417 3.8119788 1.8650128 2.6927154 -0.3509155 5.7043056 0.08716196 5.6915455 -2.417328 -2.509817 0.526543 -0.6743921 -4.5053635 0.84669614 -0.37677023 0.59003055 -1.0427197 2.4669492 3.6901865 1.4280711 2.7140517 3.5529923 2.3933554 -1.4275846 2.554894 -1.0862144 -0.5768547 -1.4033362 0.27768946 -2.7151024 1.7504718 3.1992722 0.81103325 0.75956583 1.2093908 -0.67882013 1.6453747 -0.24001476 0.90330374 1.0239645 -3.6663952 0.7803691 -2.1871243 -0.72848433 -1.4287627 0.227225 0.03049697 0.8840023 -2.8204622 -3.450136 -1.3970853 2.704602 1.7227125 -0.9908369 -0.46366018 2.4387205 2.662223 -1.1356019 0.1527291 2.8825881 0.6625748 1.924443 -0.12343816 0.5274494 1.5603906 -0.7162852 0.8022178 1.0285716 1.9369909 1.0727434 -2.4252212 -1.0828595 -2.906063 0.7574432 -0.4241958 -1.3337221 0.30105156 3.593411 -2.8767097 0.50206167 -3.510027 -0.17965582 0.8587379 -0.4632756 0.81736416 1.3880894 1.0475906 3.0713303 4.3145947 -0.56796527 -1.9557042 -1.1296386 0.9825008 -4.3867826 3.5043225 3.9484048 0.63361436 2.8856158 4.7122474 -1.4574754 -2.3910043 2.570636 2.943107 -0.33015952 0.85510045 0.15006898 7.467233 0.6718172 -1.13533 -0.48604286 0.13962117 3.5358574 4.2862225 -5.8639436 -0.96865684 3.611753 -2.4082134 1.0516392 1.1364423 0.018510547 -3.0825899 0.50427353 -1.3574841 0.0887332 4.121392 3.2962081 5.058996 -1.1994313 -6.4331613 0.9001566 -2.3949966 -3.3919632 2.7004993 -2.9846554 3.0518458 3.1375024 -3.949136 2.2128322 0.5324942 2.8799093 0.61813444 1.3995516 -0.21962744 -0.68310255 5.0100465 3.7146606 -3.598482 -5.3442645 2.96033 0.19009626 -2.4105644 2.2104065 3.0679002 1.2954074 -1.8462352 1.0548182 0.9554114 3.5759168 2.5920742 4.9645667 -0.49827582 -0.30463716 -2.0937057 0.26751882 1.7266258 3.0194485 1.2334747 -0.8113157 -3.5871127 -1.0606564 1.5812312 3.3991027 -1.4081606 -2.027306 1.3766303 1.737092 0.9217645 2.1970265 -1.2953484 -0.19617157 1.4060824 -2.6277566 2.034775 -0.15205298 -4.5274 -2.3741655 2.05335 0.08963223 -0.4077705 3.194842 -2.9859698 2.6270895 -5.7705665 0.6490114 -0.33580416 1.4869858 -3.6954563 0.85815704 -0.56460595 0.484052 -3.8523793 -2.9325178 1.5340878 1.1103916 4.054018 -0.593484 -0.80423856 0.7939352 1.8256347 0.015669614 0.1826422 -0.6251744 1.7659559 -1.1756598 1.1258923 0.12949426 -2.1316447 1.7772092 4.5966434 0.61037576 -0.86788523 0.69926745 -0.6598499 -0.9798049 4.077139 -1.8231502 -1.1608886 -2.8837223 1.9054726 -3.743259 -0.54640734 -1.2461094 1.2438003 0.92646635 0.22243248 -0.58711326 3.9293926 -1.9198791 -1.8579133 -0.14718445 3.746998 3.052177 1.7052412 1.0002606 -0.79387796 -0.8590218 0.15100348 -0.97806865 -2.9212542 0.48961556 -0.37818897 -1.0672491 4.0150323 0.79716784 1.1133078 -0.5408938 2.6846204 -0.13060036 6.693587 0.27763304 3.4332108 -0.49953532 0.21356818 -4.612546 1.2850217 0.5956708 3.172022 2.5131862	N-hexanoylglycinate is a monocarboxylic acid anion that is the conjugate base of N-hexanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite. It is a monocarboxylic acid anion and a N-acylglycinate. It is a conjugate base of a N-hexanoylglycine.
7498	-1.0283039 1.3655567 -0.47063273 -1.2766901 0.65936273 -2.2914302 -2.7125342 1.7856934 -3.1046047 1.6206343 1.1463494 -1.563484 0.36911383 2.159126 1.4087778 -1.0691295 0.9574819 0.57755387 -2.6590686 0.73021245 -2.568606 0.7151574 0.08454967 -2.669716 0.20334804 -0.5134326 -1.0749238 2.80423 -0.4428547 -1.28311 -1.3528554 -0.6876144 0.83002806 0.07158452 -0.35158554 1.6363403 1.5016272 0.5393266 -0.18597934 0.20616713 -1.4415046 -0.24590284 1.5225387 -1.5540704 -2.0061688 -1.2534691 3.2163358 -1.3062841 -0.5755153 0.6060887 2.5993981 0.2971515 1.1857598 1.777214 -1.9158723 -0.94335973 -1.0525408 -2.3214524 -2.2729633 0.06599031 -0.2990943 0.20803055 -0.032144736 0.513914 0.52166665 1.3336221 -1.3061429 -1.1809585 -0.31414792 1.4981714 -0.6278883 1.4397392 -1.0636315 0.81900215 -0.72878116 -0.54724276 0.12846899 1.9343116 1.9767554 1.7966105 1.2869675 -0.91637284 0.6498307 0.07703208 -1.4737504 -0.9951852 1.7285706 -1.3050823 2.8197272 -0.13308358 0.18987651 -2.7504463 -0.030277533 -0.36313578 0.29326826 0.68902296 -1.0315639 -0.23454481 -2.5297427 -0.020253688 -1.1509818 -0.44226784 -1.652441 -1.6466118 0.96800417 0.93210655 0.79668796 -1.345677 1.1432309 0.7712542 -0.83709073 -2.2165794 -2.441073 -1.2126994 1.8415176 -1.5560949 1.9448869 0.44244888 0.57631075 1.96279 0.19185935 -0.43493107 -2.383425 -0.3230211 3.213827 -2.7498145 0.68173814 2.1532228 1.0044832 0.08402447 2.681683 -0.7058622 -3.1678255 0.8406463 1.7147524 1.4091982 -1.0388287 -2.9029713 0.08401409 0.95323884 -1.3705618 0.33825612 0.29411066 1.9785514 4.405092 -2.5136075 -0.3414548 0.8903894 -2.7983 0.96034867 3.762195 -3.3136935 -4.789731 0.6490109 -0.6025186 -0.2360383 0.62679666 -0.3118938 0.2770053 -2.421977 -0.13100183 -0.6838792 -1.7300634 -1.1117918 1.4474964 -0.5503493 3.7519076 1.1198517 -0.4906495 -1.2789752 -0.146622 -0.75628096 2.9191632 -0.88074255 2.4658859 -2.5492878 1.8681977 -0.81674236 -3.6767766 -0.68757474 4.267511 0.15593182 -1.2961453 -0.46911317 2.2352233 0.7013026 -3.1733217 1.3999237 -1.2109246 0.088979356 3.2293477 -1.2843547 -0.62131304 -1.7612464 -2.5071144 -0.652062 1.4132118 0.30736566 -0.20328335 0.008208297 -0.018849365 -4.2041273 1.2791215 0.8168045 0.25337642 -0.32710135 0.26769948 -1.066326 1.9894677 1.4271901 -1.3744862 3.6490161 0.8779159 0.6725947 2.756607 -0.19349304 -2.0291224 0.88569766 0.006732315 -1.3898561 1.5488076 -3.5797222 -2.22487 -1.0564046 -3.30225 0.7919908 2.9382825 -1.1996281 0.2807604 -1.6361237 0.849526 3.059369 1.2408751 0.06958252 -0.79400116 -0.14159743 -1.2985126 0.018351648 0.940529 -0.013994157 0.38454878 -2.3289542 -1.2376766 0.65616554 -0.31164342 -1.0092196 1.4539154 -0.16102505 -2.597139 1.8198228 0.6836894 2.8568792 2.377861 -0.9973182 -1.8868812 0.04699912 1.8173879 -2.5846524 0.50408804 -2.8323684 -0.58459985 -0.5001046 -2.3277426 0.60732156 -2.7768543 -1.0696855 -1.1394209 0.48932907 0.66093457 1.9292169 0.9123644 -1.1846864 0.92846525 4.014754 4.676558 -1.8584132 1.1844237 2.4855444 -0.5936942 -0.9425055 -3.2532966 -3.7194006 -3.658931 2.2012148 1.5595545 -1.0318254 2.1997871 -0.97023094 1.9528856 -0.22826034 1.4170529 0.8281984 2.6512296 -1.2933391 1.0994384 -1.6320944 0.86494493 1.1336597 0.5915338 1.716184	Benzyl bromide is a member of the class of benzyl bromides that is toluene substituted on the alpha-carbon with bromine. It has a role as a lachrymator.
134692097	2.907756 3.6468985 3.3361897 -2.1178212 -3.2729955 -6.2274256 0.77745813 3.7056427 0.72115946 5.4866276 4.346257 -1.870842 -0.6183677 -0.31823927 -0.5752078 -3.1663322 3.2678852 -0.25296065 -6.0958314 2.6816056 -5.5368576 -5.708484 -3.6666174 -4.49953 -5.1182036 1.2871568 1.6723826 4.7758536 -3.594474 -3.3898005 -3.1042857 -2.1703866 1.7379289 4.0077863 3.6327379 3.457348 1.9036058 4.4557176 -1.1933892 4.636832 -4.124552 -0.112635165 0.9116255 -1.939751 -3.607036 2.9539087 3.4143028 -0.6109002 -3.2314653 -0.022159427 5.7921224 -0.40379038 4.2051926 2.3996434 4.8026214 1.42016 0.54891086 -0.63300157 -2.8405476 -2.5654075 2.5867367 -3.5849102 1.8070594 2.7897868 0.14669101 0.9477575 2.3723242 -0.2200234 2.8361962 -0.7491638 1.3603716 3.9800508 -5.303304 0.6764277 -1.6078346 -0.43778276 -3.5433834 0.36249006 0.8503926 0.3565464 -1.3157235 -4.152586 -1.0146526 -1.0268178 0.99871933 -1.256461 3.214768 5.1720896 2.9768596 1.4075893 -1.3692513 0.14551115 0.7058804 0.89466876 -2.6565967 2.4684908 5.2640934 -0.40873808 0.35897854 0.77736187 4.234957 1.8929937 -2.612647 -2.5120668 -3.6036625 -1.8166993 -1.5831342 0.5408944 3.541312 4.928225 -3.649836 -1.906831 -2.2009814 -0.7216413 3.8294618 1.196216 -0.55916435 -1.609484 1.6221265 1.4923087 4.484293 -1.3226248 -7.0056257 -1.1896887 0.0394667 -3.946107 5.2452006 5.038517 0.45642936 4.8272753 2.6008708 -0.21944723 -5.1930466 3.783849 5.0120873 1.7793757 4.398575 0.56036484 7.812712 0.99735314 -2.0022063 -0.14799821 0.024586007 4.0974054 6.5598664 -7.159746 -1.2794712 6.511996 -2.20382 2.2430344 2.1532223 -0.42714196 -4.4114003 -1.580878 0.10993819 2.6772277 4.4376044 4.5439334 4.8475327 0.34827054 -4.051715 2.2117736 -4.213576 -2.8948638 -0.20033987 -3.6269019 6.6318903 2.7170012 -5.574133 0.7769222 2.7998712 4.475441 2.9191694 -0.7448684 0.32206368 -2.7816727 6.679248 4.684352 1.9307503 -2.0516095 1.3341105 -0.4679193 -3.003673 0.24098939 0.33928478 -0.8161466 -0.21071449 1.265127 0.9966947 0.88743544 3.540236 5.1421466 2.0370116 -0.047822796 -2.170475 2.663447 3.491755 -0.38965186 -2.6976326 -0.905561 -6.2315617 -2.1183486 3.7778528 5.2998633 0.0076306015 0.49539122 0.9740823 1.5902495 3.6754715 4.595817 0.7978493 0.10089387 -0.71659887 -0.3988884 0.9551008 -0.079568565 -3.1188824 1.3022091 5.814747 1.837281 -0.6094978 -0.5027004 -3.1995816 2.7441974 -4.991781 -3.679192 0.12177914 1.8883493 -1.0979089 -0.63500494 0.49497598 3.8998318 -1.8689305 0.095214255 0.21441996 0.0026030112 4.4940705 -2.4831026 -1.6444468 -1.2117803 2.8904533 0.99154526 -0.67941064 -2.2700489 3.9722974 -0.43177935 -0.3235915 1.9329537 -0.35828587 0.22874096 3.712813 2.3112645 0.7678171 0.91497463 -1.4829226 0.19894817 0.69412494 -3.6948903 -0.2815033 -0.5691967 0.8127097 -1.2078656 1.1768961 -1.4450446 2.1076128 -1.5325836 1.0626006 -0.74524015 2.463457 -2.7361095 -0.0237744 2.889328 4.2408752 0.43573576 6.186344 2.5558176 -0.6284329 -4.0800433 -1.570802 1.5138546 -0.2585323 -2.1815107 -4.9159784 -2.393881 3.056868 -3.645034 0.6958147 -1.7832365 1.9911242 1.0826333 6.8231654 -0.08010677 4.0950913 -3.1598 0.34121883 -3.638873 -2.009308 4.097178 5.784337 2.6632912	3-oxoisoapionate 4-phosphate(2-) is major microspecies at pH 7.3 It is a hydroxy monocarboxylic acid anion and a phosphoric ester. It derives from a 3-oxoisoapionate.
16680447	5.03782 8.3981285 -4.671424 -2.857043 -8.445822 -6.669146 -8.925722 -0.4028225 4.641971 9.844646 7.5641313 -7.108447 -1.1442006 16.63798 3.388639 -2.6353486 12.677197 -2.594698 -16.82051 6.4856267 -5.4966874 -15.044001 -10.436186 0.87146306 -9.823229 2.092465 0.9268336 17.054646 -0.39995572 -8.902468 2.2928543 -0.9069764 -0.52515435 8.79025 12.937596 1.703105 -0.5693185 5.7197995 -6.2436376 -2.7805824 -4.6899734 4.7043977 13.169472 -7.022933 -1.4738398 -6.1347427 2.8002949 -2.585962 -1.4993696 6.932009 9.354774 -6.8216434 7.4213614 0.30364117 2.739644 8.612876 -0.81252486 4.069535 -1.9163352 -0.3182067 9.5956955 -7.874879 -5.547957 12.749796 -4.83892 -3.146027 5.114765 9.7350025 1.8369477 -4.58476 -4.3962317 2.9095948 -8.641244 -1.8958553 6.2889533 -5.023889 -3.2623513 13.294935 6.6157236 8.774806 -2.667886 -2.560611 2.6151724 9.48642 2.0505705 -8.948318 5.6362076 -5.4842157 14.520375 -7.6564436 3.5265806 -1.4541917 -2.3813608 0.4904213 -4.025105 7.8312583 0.9358967 3.945459 -5.791113 -3.43575 0.19597091 -13.468636 -11.523142 -0.06432992 10.872829 5.0792165 -4.2221837 -8.669629 -5.8784475 5.999669 -8.8306265 2.1398904 3.7576873 -2.828131 11.402919 -5.170456 -0.97040284 -2.568516 5.759368 9.115061 3.459025 2.5591815 -6.451164 -3.5711539 9.084465 -15.407493 12.876069 4.120204 -5.278527 11.183715 4.866728 3.2799826 -11.975395 2.6192565 14.705867 3.7209804 7.0104465 5.1776137 9.796766 12.074628 -4.832932 -2.0050805 -2.5560508 4.910456 4.4878316 -7.555507 -8.029202 6.0241685 -6.4316816 -2.0903351 -1.4984982 -3.9015906 -14.202016 3.827294 3.7954488 -3.5505793 8.725206 5.9409337 4.544224 -7.2165785 -6.3517346 2.5800147 -7.379698 -6.042577 -7.7638564 -1.4868464 14.329785 4.9356375 -9.775224 -4.5199723 -0.17883602 6.5831394 3.014346 -0.46252286 -3.6133058 -3.4094548 2.3112514 9.723 -0.6054882 5.371921 -3.8015609 5.610666 -11.669278 -1.4429849 4.3080955 -0.23427129 -7.0224204 4.7407055 4.246956 2.261987 6.6860847 7.150418 3.2356713 -5.038617 3.698669 0.32545942 9.829117 -1.158677 3.4112544 5.2452226 2.4143 -2.5474782 3.70656 11.440377 4.2136583 6.1293726 5.064308 -5.5271773 4.641883 5.857825 2.3367045 1.1425602 -4.4269753 -8.324487 2.1171567 1.8418932 1.1029804 -0.8766779 -0.5877334 0.71590614 4.4087 -11.2205715 -4.6530867 1.9713873 -2.6049814 -8.923197 -0.7760251 -0.1873263 1.8451594 3.855932 2.5499737 3.7637682 7.8239794 -3.1044416 1.9723775 0.8220973 4.2666593 1.5406291 -2.7670574 -11.657708 -5.4470816 -3.1848078 -9.596244 2.450449 -4.1751137 -4.931707 -0.5233451 3.61678 -5.3909664 -9.186819 4.4561906 3.288723 -3.0724583 4.5966125 1.5881234 7.4973636 6.4312143 -3.2247071 0.5853826 0.856912 -7.3659 0.46375382 -5.1224303 2.6970842 -7.4360914 -4.4088573 2.2801332 -4.479368 2.4485612 -0.35344604 0.32623503 -1.727123 -5.6114573 7.4027343 9.930859 -2.229981 0.6944938 3.4780009 -1.1963181 -5.5107727 -12.853433 -4.2249784 -0.71089035 7.0099616 4.4230437 -8.597179 -15.691726 1.4829767 12.658966 5.7318287 1.0018158 -2.972547 18.872812 -1.0200615 -4.7058115 -15.714276 5.331139 -4.182263 0.8876276 7.9654164	Tubocapsanolide F is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 17 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a tertiary alcohol, a 17alpha-hydroxy steroid, a withanolide and an epoxy steroid.
56927882	6.5610356 5.652689 1.364931 -1.2119578 -1.1404818 -5.4104357 0.09560611 4.4224124 4.133789 5.303023 8.455859 -3.6664402 -3.1941946 5.460549 1.4522445 -2.8108397 5.7853813 -0.8907325 -7.3414574 3.7613525 -6.1030474 -8.755516 -6.975232 0.3787907 -7.296402 1.5602132 -0.5963386 8.428111 -2.4986424 -5.145016 -0.9890111 0.798539 -1.7987591 3.8081462 8.322756 0.5878631 0.6710179 4.697035 -3.8041296 -1.0883378 -5.8957014 2.986763 4.761248 -5.100228 -3.8719323 1.6493591 2.7137735 -1.7224224 -1.5258569 -0.7966774 8.292827 -5.467918 5.4739494 1.1630014 5.2122436 2.189302 -1.2824976 1.6981597 -5.736566 -2.4110248 5.8272433 -3.8959303 0.07165712 8.612107 -0.7148696 -1.086652 3.2506876 1.5284361 3.3049388 -3.167577 -2.974044 1.9090874 -8.557614 0.91314006 2.2179644 -1.0884132 -5.2742605 4.5513606 2.5670075 2.284491 -1.4478307 -2.9280448 -1.8078647 1.9582566 -1.1168212 -2.582222 5.4207387 -0.081753165 7.440484 -1.864884 1.7741313 -0.062477455 -1.0257018 -0.6233835 -4.4569182 4.0730424 5.2570066 0.54116726 1.1035129 -1.5625294 4.1335516 -2.3512485 -4.184312 -0.17164174 -0.05856899 1.3059715 -3.1667805 -6.9078774 0.7939317 7.841259 -8.590311 0.66755974 1.0324637 -0.36829403 7.6974297 -0.2948557 -0.9263142 -4.0937533 4.9834704 4.078322 6.0427675 1.534893 -8.784743 0.6100359 5.36558 -9.840847 8.80541 4.147292 -0.42725515 7.291336 2.2244372 1.2211072 -6.4985957 3.777261 6.614539 2.2180336 7.6350956 1.4023043 7.4611816 5.5134144 -1.3246844 -0.81032926 -1.5146937 3.2906923 4.935228 -5.719821 -2.4820306 8.56281 -4.316409 -0.42401892 0.6822213 1.0249842 -7.4202824 -2.3660254 3.164525 0.8304715 3.910095 6.427597 6.0218563 -2.2356188 -3.2446232 2.990901 -7.221883 -2.061801 -4.153242 -2.5104127 7.6418824 2.4463797 -9.053807 -1.8102198 4.880059 6.847702 0.8989317 -0.97405034 -2.7852473 -3.4107332 4.019441 5.348511 4.6272907 0.47311553 -3.745695 3.8807602 -4.487091 -1.7456343 1.0499123 -0.40163198 -1.7457316 0.23213953 1.7478831 0.4927001 3.8287294 6.7185183 2.234824 -2.9746563 -0.27375138 0.17475078 4.692524 -1.1504525 -2.8114269 1.4136612 -3.1614783 -0.14407605 4.885479 7.6562023 4.1846547 4.467139 2.5033948 1.4134517 4.7919416 6.7870164 -0.56799436 -1.9708207 -5.024878 -2.693344 -1.2683935 -0.3082109 1.3483423 -0.013296999 4.4863186 2.455007 -0.19925791 -3.9350705 -2.9640841 1.00815 -0.8823122 -7.2698307 -1.0701418 -0.061888143 0.21846548 2.4165928 -0.4581331 3.6858943 0.98274434 -1.5043831 0.7523725 0.384335 5.4654026 -3.3426538 -1.713147 -5.423274 0.05276903 1.4065154 -1.508771 -1.3117614 1.0024178 -1.3922899 -1.0732409 3.567173 0.23996696 -3.6330018 0.68395746 -0.07769929 0.17724746 -0.94061047 0.707896 5.3523126 0.8760158 -4.555298 0.7519051 0.32952514 -1.7974782 1.4766743 -1.238971 -1.4857732 1.2142713 -3.9306211 -0.41684628 -1.1725929 3.3088424 -2.751831 0.33983612 1.4439572 2.844112 0.22107472 7.0844483 1.6887286 0.11541647 -4.810048 -1.244264 -0.72587985 -0.28551424 -5.3454757 -4.0156946 -0.30993807 1.2669774 -5.411741 -3.830711 -2.3976362 3.5376635 1.1041346 5.0051956 -0.5938607 6.7736254 -0.11749169 -0.99090993 -6.3328733 -2.6379147 1.9120187 2.4869106 4.7683964	(-)-bornyl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (-)-bornyl diphosphate; major species at pH 7.3. It is a conjugate base of a (-)-bornyl diphosphate.
7551	-0.2982504 3.8934686 -0.97932845 -2.3176441 0.436487 -3.055714 -7.323222 0.35775176 -3.0129702 1.2746885 4.4309 -1.3108819 2.9123254 -0.5545274 0.23833382 -1.8248026 2.0707228 1.6154523 -8.43198 3.6043122 -2.0450253 -0.03331245 -0.40222657 -4.6981487 -1.0246638 0.013646059 -1.5035331 5.114637 -1.8410674 -6.1439962 -2.0180109 -2.3727603 1.1533989 4.621883 1.0765115 3.2699757 1.3028257 3.847656 2.1602657 -0.2713131 -3.1740263 -0.8263496 1.5178906 -3.9680858 -3.0260553 -2.9774191 3.7364795 -3.4397469 -2.5648217 1.4640741 5.7797422 1.616587 3.8461185 3.1896293 0.38619393 0.44911283 -0.7737022 -1.5996435 -3.2953389 -0.53729063 -0.77774364 -0.64754784 0.20899543 4.5044136 -0.08070663 3.123597 1.5675501 -0.5899782 -0.14869142 2.6943712 1.7668788 4.385251 -2.3296661 0.91113657 -4.04787 1.0394967 -1.6631608 3.0932608 4.2446933 6.504183 0.37262392 -1.6272706 -0.38624108 4.02016 -1.2850094 -2.2291858 0.883609 1.8443 7.485611 -1.0331608 -0.7495596 -3.9935107 -0.8309555 2.647429 0.3236928 1.8233445 -0.1254185 -1.161093 -3.3856297 2.3547702 1.53732 -0.0746608 -3.2616527 -1.6946317 -2.0021224 0.7202507 0.5377794 -3.14019 -0.8514537 5.090287 -2.509138 -3.9232974 -3.5968513 -2.5413594 1.1746358 0.26613286 0.8271009 3.0184062 -1.0948985 3.2246008 2.2314823 -4.8020673 -1.8639255 -1.5528214 4.842186 -4.5665536 4.699539 4.092746 1.4416295 2.4553926 4.954672 -3.7018633 -4.8795013 4.067959 4.258748 1.8832866 -1.2847033 -1.6948768 3.1445355 1.6030222 -0.035841756 -0.033308 1.8897873 -0.06766518 5.4469976 -7.1957674 -4.3547244 3.9949799 -4.384145 -0.108260974 4.392026 -3.488875 -3.1427884 1.0971926 0.6489408 0.6479163 2.1086223 1.2207692 0.45513085 -1.9560515 -2.4276578 -1.0207667 -4.351465 -1.4475442 2.196946 -3.6911955 8.792697 4.4624996 -3.3529794 -0.62231636 -1.2684816 0.095766395 3.8173854 -1.9582065 3.8333416 -4.068604 5.479896 -1.0335041 -6.4384437 -1.8797092 4.43077 1.599684 -2.1569443 0.17355943 3.0672195 3.0418336 -6.0645633 3.3769188 -1.3016891 1.5382841 7.2697244 1.3063054 -1.1486778 -2.1998394 -2.1078045 -1.4763254 3.4414082 0.78533673 1.6386243 -1.6726365 0.39054835 -6.0952888 2.4814143 1.5050534 0.65239936 -0.6408216 -0.30050772 -0.4426279 2.3460326 1.0080781 -2.8524816 5.770258 3.3956304 -0.95211154 5.573897 1.2994634 -4.4199734 1.2445395 1.5761496 1.450564 3.4129114 -3.887016 -4.5686865 -1.0114022 -5.201269 1.9691471 2.6135137 -3.8184078 0.36902285 -0.032051876 1.9813917 6.131005 0.5949132 -1.9937689 -1.0803653 2.317481 2.1681912 0.8909422 -2.0499158 0.50380087 2.0925765 -2.9774327 -0.40959203 0.71339405 -2.6115396 -2.034134 4.355245 -0.8889997 -4.730838 1.5537868 1.8407829 3.2480314 4.4153266 -1.4163173 -2.973859 -1.5319012 3.9737132 -1.1467965 0.6681218 -4.367779 0.44993478 -0.050629213 -2.3794048 0.2940675 -2.0777414 -2.5019577 -0.45416087 0.73379123 1.9162083 0.13785669 0.092647135 -2.0719776 2.333725 6.940377 7.9314637 -3.570453 0.2440098 4.848743 -0.056075394 -0.9513558 -6.1953564 -5.564216 -3.7428617 3.1367455 3.0146885 2.1095128 2.433393 -2.7395315 2.4045615 -0.5709718 3.4874537 3.1226833 4.378117 -3.1708882 4.1044865 -1.6804135 1.4454682 3.2148595 1.4195805 2.7458718	Barban is a carbamate ester that is 4-chlorobut-2-yn-1-yl ester of N-(3-chlorophenyl)carbamic acid. A herbicide, it is no longer approved for use within the European Community. It has a role as a herbicide. It is a carbamate ester, an acetylenic compound and a member of monochlorobenzenes.
853180	-0.34392476 2.0012152 -0.5573249 -1.8077774 -2.9217696 -3.2802281 -0.097269684 -0.14459823 -1.041909 -0.35496116 1.7626467 -3.7582822 0.06554222 1.12482 -0.55446917 -0.14217302 -0.5406117 -1.0604239 -4.1132417 1.8523914 -3.1714826 -2.6031353 -0.61524934 -2.4791305 -2.373056 0.07951069 0.5101471 2.2882628 -0.8477213 -2.0637016 0.37597966 -1.4666457 -0.4605419 2.816406 2.6138432 2.6046228 -0.8543243 1.0805383 -0.97184986 2.692368 -1.0851636 0.32947433 -1.134845 -1.2947695 -2.1948943 0.26136285 0.8752839 0.79567814 -0.5165094 2.3045435 2.4358177 0.95336884 -0.31462038 1.2841353 1.614077 0.88146275 1.1921965 0.96844226 -0.02603914 -1.2978969 -0.691067 -2.9239163 1.910954 3.5126557 -1.8004423 0.9308051 2.4657807 1.626251 -0.33952516 -0.10768851 0.35925895 3.4323092 -2.8256419 -1.0652273 -1.2024106 -1.1916658 -2.4214911 0.9210159 0.41829967 2.8841114 -1.6072664 -0.55206907 -0.72195095 2.274866 1.0667012 -2.7750685 -0.2815973 1.257077 3.2310448 -0.1466852 -0.82613593 -1.584483 -0.32712656 1.5157372 -0.4527671 2.8487542 0.15359585 0.86524737 -2.088768 0.27381846 1.3022724 -0.8595904 -1.3660036 -1.378014 0.10728463 -1.2985535 -2.8627298 1.2214555 -1.1054016 0.8938877 -0.6572019 -2.846124 -1.9441283 -0.12568018 0.06530695 -0.51456267 0.30337387 2.275089 0.8669779 1.8489928 0.31578547 0.80713606 -1.5650423 -0.21642837 0.30757013 -1.8468237 3.174964 3.445296 -0.97209316 -0.31101304 2.6334796 0.26249796 -3.0172062 0.7156997 1.9809937 -0.15696858 -0.96470076 0.5622397 4.5252085 -0.3449868 -1.9128995 -0.101201266 -1.1110107 1.5932859 2.881265 -4.3135405 -1.3178418 0.61997175 -0.22011957 0.025929261 -0.69455403 -1.1031245 -3.5676646 1.4306394 1.2540697 -0.16849758 1.6571274 1.3101393 1.5655601 -0.98528117 -1.5429332 0.4885992 0.10608098 -2.2812703 -0.67536885 -0.8151709 3.488751 1.203666 -0.82186913 0.07371739 -0.9541087 2.8785295 0.7039539 0.61491007 -1.48701 -0.8537485 3.4619617 3.1729293 -2.7246783 -3.7633808 0.9822056 -0.9631348 -2.602491 1.2923092 1.5922356 0.8088135 -1.4384931 0.8666582 1.2511332 1.8723816 1.9578996 2.6267645 1.5229579 -2.168555 0.98116696 -0.5381156 1.613107 1.0107669 0.2576212 -0.5919454 -0.7959038 1.5270044 0.82847637 1.5651637 -0.17309901 -0.3740483 1.2804075 0.16626838 1.7351489 0.6021333 1.7556065 -1.0679611 -0.8609192 0.77102906 0.7906984 1.2832568 -1.6504655 0.13000071 1.8584778 -0.09552015 -1.029204 0.17643899 -1.1417748 1.0479147 -3.295531 0.057567567 -1.3711574 1.8753738 -1.9208487 2.056874 1.144091 2.4593158 -1.697855 -0.78432184 1.8397205 -0.90104544 0.40152335 -0.2870778 -1.1725006 -1.0399454 -1.2186526 1.1724101 0.87740564 0.22706741 1.2061639 -0.607134 -1.2598666 -0.43391255 -1.5603157 -0.34399503 2.165578 0.7923926 -0.8992561 1.6196576 -0.69909066 -0.35375178 1.159086 -0.16243139 0.36579883 1.6183047 0.13801116 -1.3017808 -0.87167275 0.41421598 -0.2455157 1.2255291 1.9172022 -0.15284862 1.4956967 -2.027363 0.6189884 -1.1336026 -0.7076086 1.254952 2.954709 0.7935815 0.11515884 -0.4000164 -0.70033467 -0.9331713 -1.9936601 0.58297014 0.09542675 1.6243558 2.5991735 -0.32197857 -0.8737655 0.55796087 1.6114162 0.4743588 3.0818048 -0.73942953 2.64288 -3.7496812 -1.8487401 -3.2337477 -1.8268853 -0.2141786 1.608829 0.77691036	(S)-2-hydroxy-3-methylbutyric acid is the S-enantiomer of 2-hydroxy-3-methylbutyric acid. It is used as a chiral building block for peptide synthesis. It has a role as a chiral reagent and a human metabolite. It is a conjugate acid of a (S)-2-hydroxy-3-methylbutyrate. It is an enantiomer of a (R)-2-hydroxy-3-methylbutyric acid.
21117864	6.676526 8.827043 -1.8193523 -3.3191018 -6.4526258 -11.782493 -6.507285 -0.42712522 8.231904 11.120841 8.656672 -7.1775017 -5.6315646 16.65112 4.3619 2.4349592 15.984856 -4.4090257 -19.786818 11.010717 -6.784588 -18.128635 -15.61453 0.45226228 -13.726761 0.054744013 -0.39228442 19.814678 1.759236 -8.514558 3.9007533 0.30389452 -1.4752752 8.931674 18.200285 -0.5494076 -3.09959 10.530659 -5.894349 -1.9728358 -11.751235 7.5373936 14.399134 -1.4580892 -0.09159859 -4.007076 3.1638265 -1.6702924 -3.0757084 11.496428 9.92404 -10.111506 8.717395 -1.869216 7.26339 8.487103 -3.7429283 10.42347 -5.3612494 0.066762805 9.597866 -8.4985285 -4.69045 17.698135 -6.758635 -3.2678246 5.3560553 6.1524553 3.4459531 -6.4322395 -7.04976 2.2805614 -10.300542 2.8080196 5.7608094 -6.7695556 -9.903573 17.60999 5.9200077 7.6331377 -9.291377 -4.6622987 0.5878637 10.838931 3.1890876 -11.420808 8.875055 -6.406144 18.269875 -7.438901 3.1310678 -1.0966865 -4.644454 2.3500204 -7.480096 5.719992 2.1321466 1.4104748 -3.5844653 -6.7738414 4.345774 -12.880716 -14.929124 -1.2016696 12.4009695 7.997692 -8.673579 -12.639423 -6.971741 12.323634 -13.159952 4.6801972 8.67648 -0.8235699 15.976927 -9.53047 -2.647301 0.9589617 10.484078 9.145955 4.7979846 4.600857 -9.087712 -4.177165 11.614991 -21.009172 16.639523 7.290553 -9.650309 11.483121 3.1914392 4.4157286 -17.575733 9.163658 18.270704 6.1867676 9.345706 2.1188176 12.695877 14.341236 -6.7135954 0.5528834 -0.3776659 4.9062853 6.6835246 -6.5791025 -9.718479 11.591275 -9.427304 -0.3726196 -0.9663972 1.3144512 -11.694939 2.5751743 5.0585136 0.6222844 13.6419 7.2720914 11.835219 -6.011434 -14.606181 1.6442051 -10.808748 -3.4949965 -11.743108 -3.7376206 21.589314 6.8727045 -13.414283 -5.176135 3.8096275 8.275077 4.394652 1.0784374 -4.807372 -2.882481 4.069631 13.43381 -2.6898482 4.9695406 -7.3861427 6.671534 -13.961068 -0.5214461 4.217429 -2.0019639 -3.7009618 -1.5221121 3.8574054 1.0312936 10.500459 8.1123085 5.8333564 -4.0257297 5.010837 4.1635985 9.33678 -0.45672527 2.3447256 7.102818 3.9709492 0.8017275 7.1903105 13.489381 9.500942 7.35265 4.4582095 -0.8589634 2.7184572 11.006613 3.0219116 -3.1436198 -9.120875 -9.619069 0.7529397 5.9334373 2.1970694 -5.0768104 -2.9253414 0.8693519 4.9620967 -7.930011 -4.2257857 2.5462842 -0.046677485 -12.492688 -6.2693686 2.2040281 4.2301826 5.5529413 1.1292343 -0.052595846 8.397507 -0.7453553 0.8837475 6.1413355 5.475203 0.8006581 -6.399091 -12.41151 -8.035941 -2.8751838 -7.2908034 3.9770432 -2.9742777 -3.480251 0.2679708 4.2618265 -5.572582 -9.76901 5.257168 2.2556427 -3.979337 4.5099545 1.2780496 10.430649 4.7856684 -8.919143 0.73014635 3.193123 -10.52165 -0.62145877 -4.8245134 0.06817047 -6.583859 -6.675126 2.1696868 -1.4691147 8.813468 -0.5949097 0.31001204 -2.3989089 -3.682285 7.989886 15.000226 -0.21598233 -2.740726 -3.579565 -1.5623455 -5.67921 -13.020443 -7.734956 0.024631664 4.7745957 1.6988227 -13.744597 -14.36659 -3.980894 13.659559 4.4315243 2.9249074 -5.430268 21.338709 1.4040823 -2.8694801 -18.903877 1.6525879 -5.5984964 3.2027218 9.335635	Oleandrigenin monodigitoxoside is a steroid saponin that consists of oleandrigenin having a digitoxosyl residue attached at position 3. It is a cardenolide glycoside, a digitoxoside, a steroid ester, a monosaccharide derivative and a steroid saponin.
3965	-0.13545538 3.7231166 -2.7336297 -1.8959655 -0.9526856 -3.7644901 -3.2217257 1.672987 -3.6412885 2.1733828 3.9258165 -6.192562 0.7696847 5.8089113 -0.13901165 -0.19946185 2.4623315 0.8024392 -5.5683994 3.5214207 -5.3284726 -2.5610697 -2.528788 -5.215446 -1.2926319 -0.027970612 -0.5021028 7.731113 -1.6642791 -2.7565439 0.07371202 -2.1251175 1.6493161 3.1822927 2.9155762 2.6429417 0.48361802 1.6820781 -1.4214185 2.543592 -3.5652285 1.2695627 3.5771515 -1.900884 -2.9931142 -2.467935 5.12728 -1.6775361 -1.9319905 3.0449026 4.827652 0.77633226 0.5940001 2.0956078 -1.243134 0.8393689 -0.394129 -1.0635738 -1.6995258 -0.38517955 -1.7509823 -1.8987223 -1.0258011 4.127797 -0.97403264 1.6599694 1.3129212 1.5852171 1.319223 -0.1756495 -0.6357093 3.2602682 -0.81871676 -0.9184078 -0.014764436 -2.4131494 -2.7010734 6.4195538 3.5035324 4.968522 -0.98688513 -3.387914 0.66623527 2.5948298 0.8871052 -3.3656032 0.7284342 -1.2971426 8.114653 -3.258294 -0.11031922 -3.5181727 -1.7709672 1.8157562 -1.6322584 3.0440345 -1.0198096 -0.4552908 -5.041444 -0.48353526 -0.38704017 -3.581572 -5.285176 -2.5535383 3.9937668 0.976285 -2.565395 -2.908256 -1.6548668 3.8542905 -3.0375507 -4.128809 -2.8513668 -1.0253383 4.135678 -2.686207 2.9079187 1.0350523 2.0654988 4.179558 0.08369842 0.6700587 -5.0750885 -2.1009052 4.9627414 -5.750229 5.637742 5.5242267 -0.22071797 1.6455426 5.033984 1.2008624 -6.9920845 2.3762367 4.7939777 2.0823357 0.41395313 -0.48748797 4.165819 2.5096924 -2.1796818 -0.1636788 0.13233471 4.081947 5.77691 -4.0003676 -2.011542 3.3067873 -3.3284245 1.3308109 2.3947828 -3.095873 -7.370587 0.9773989 -0.009794483 -1.1595559 3.9685793 1.028627 1.8433824 -4.0772986 -2.5369587 0.37897548 -3.9723234 -3.3985808 -0.18994558 -3.8743386 7.629254 2.612163 -1.6925606 -2.5115445 -1.9808025 1.1370773 3.9944937 -0.22166993 -0.25131738 -3.2339501 2.8054495 1.7937065 -5.195899 -0.63415813 4.998083 -0.33201462 -4.6132174 0.2501533 4.5963707 0.29987723 -2.6092227 1.8001306 -0.12499651 1.2876548 5.873851 1.2958367 2.708005 -3.3173277 -3.1238012 0.0941284 2.818842 1.6653484 0.12732965 0.22446978 -0.7814057 -3.8133507 1.9599363 3.2995992 1.8693463 1.7068502 1.2755997 -1.1555756 2.1963627 3.0864124 0.60391444 1.3759247 0.5138154 0.29983366 3.7847404 1.3970726 -2.9134583 -1.0375957 -0.45685586 -1.1446056 2.3957841 -4.1667047 -5.2215185 -0.6676106 -5.2960134 -0.4026835 1.7943063 -0.57831985 -2.7968202 -0.6040756 0.5851418 3.9492164 0.8006067 -1.3997288 -0.46540138 1.2161809 0.27676195 0.23726723 0.1457595 -1.4125646 -1.7537344 -3.3422055 -2.37605 1.221166 -1.1553805 -2.7217476 1.8646107 1.2297438 -3.8086965 0.17720225 3.7371616 4.013203 1.1924325 0.7090292 -3.9130223 1.3558251 4.1376786 -3.6208975 0.53623015 -2.8483973 -2.2029 -1.9986225 -3.6247833 1.1584305 -5.2552443 -1.3236308 0.46700424 -0.62645185 2.9804065 1.8560187 0.62555003 -1.7347816 -1.1251843 5.6578784 7.6852107 -3.023245 0.5604265 1.1423618 -1.9063194 -2.8294008 -8.095 -5.480195 -3.816767 4.297114 3.4909337 -3.6538806 0.06397205 -0.833934 5.024149 0.5191933 2.275797 -1.2835859 6.3524885 -2.210687 -0.44125688 -5.368945 0.9527834 -1.1940802 0.26658356 4.399938	Loxoprofen is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-oxocyclopentyl)methyl]phenyl group. A prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a prodrug. It is a monocarboxylic acid and a member of cyclopentanones. It derives from a propionic acid. It is a conjugate acid of a loxoprofen(1-).
4763	-0.8225433 5.9027715 -3.1659381 -0.07366837 -2.0371265 -1.7413338 -3.2497046 1.0464946 -0.9468733 0.0059266537 1.2675474 -2.588822 1.939888 5.207043 -0.27898252 -1.8251071 2.9552305 3.4265325 -5.7219844 1.9206961 -2.353465 -2.2639575 0.58294326 -1.5608636 -1.2157426 -1.8304776 -2.0043154 2.591191 -1.6768287 -4.9641643 -2.1894329 -3.353416 1.5064393 4.390293 1.5586299 2.9527402 0.5047705 1.5388113 -2.204621 0.17293085 0.6399354 1.5755341 2.0414605 -5.1094275 -3.7205338 -2.1598935 2.2217495 1.9681525 -1.4215701 -0.23877925 6.2051854 -0.6484262 1.4001484 4.2040477 -4.4404316 -1.5536829 -0.83114725 -4.554221 -2.703095 0.36963153 0.6560287 0.66124606 -0.6873805 3.4693568 -1.5691994 1.2054198 0.45050538 3.6757607 -1.0300207 1.3100117 -2.4031951 1.3602403 -1.8100955 -1.8523662 1.2681386 -2.8940115 -0.7243285 5.117436 4.462928 6.734499 3.3352034 -3.0850832 2.2759497 4.5165033 -2.5216243 -1.3734558 3.1289654 -1.9366348 5.18391 -2.374744 -0.07058777 -1.671229 -0.86264294 0.7047659 -1.6845163 4.2874804 0.355124 0.9066544 -4.1646113 -0.7238223 -3.8581355 -2.5318637 -4.052777 -1.0476072 3.7892296 0.62836516 3.6482675 -4.28135 -1.6384588 3.3575857 -1.6042926 -4.53088 -3.8874266 -1.8144262 5.000386 -0.11707896 2.8165412 -1.5096153 1.8030114 3.7719905 1.4632819 -1.9484851 -8.056389 -2.2743506 8.052722 -5.8037534 5.266252 2.3846462 4.1802526 3.8368008 5.075852 -2.1755817 -5.337091 1.1036067 7.5334287 2.2243912 1.2832125 -1.8880414 0.81102055 6.010809 -0.65984404 -0.5254224 -1.5299019 2.510022 6.880678 -0.72283775 -2.486193 3.1039329 -2.6474078 -0.27410305 3.9366772 -1.3858914 -12.596008 1.2467124 -0.3487121 -2.7715256 4.595282 0.2407741 0.7788274 -5.9203014 0.6505687 0.59944224 -6.379137 -0.61506885 3.0517197 -2.4086282 7.7604585 2.6570163 -5.249744 -4.348776 -0.7940371 1.4828928 4.3635936 -2.2017217 1.369381 -3.9095638 3.9173617 1.7043693 -2.7699885 2.4398978 2.3196626 -0.7413948 -3.848924 -1.3132263 3.4141366 -1.8673415 -5.5444255 6.1227617 1.2042994 -0.7247401 5.67373 2.0727892 -0.7094579 -3.0475485 -2.9754612 -0.9605122 5.872075 -0.44567657 -1.4977422 0.35850525 -1.099608 -7.1346674 1.4856608 4.6138234 0.7821029 1.9207712 3.2705648 -4.3983483 4.2517567 2.4145558 0.7965757 5.935639 3.397959 -0.22862804 5.715952 -0.6597025 -2.396627 1.5616952 -1.1998659 -1.1560667 2.958084 -8.271924 -3.0404708 -2.698535 -7.2028193 -2.3378742 3.3362164 -2.9898887 0.920303 -3.4766207 1.8972235 5.4470124 3.3587806 -1.4250319 -1.1920589 -0.88649166 0.24384643 0.449424 1.8065207 -2.4789426 0.9709257 -5.0471683 -3.6843057 1.201085 -1.6198368 -4.8045583 3.1049085 1.2222899 -3.05756 0.9298713 4.9515533 3.6410196 0.011466399 -1.302247 -2.5419872 1.342768 3.6761515 -3.353465 1.0015595 -4.7491198 -0.9683458 -2.0342035 -7.2051115 1.8577651 -4.0823216 -2.225347 -0.5875041 -0.07140203 2.0498178 1.674521 3.9963324 -2.3053052 -0.40963128 6.9889517 5.0450063 -2.0788736 3.2384014 4.9784865 -0.52592933 -3.8142846 -6.264084 -5.789058 -4.545956 5.5184946 4.2794137 -1.7319407 -0.10401249 1.1767863 3.9677577 0.0648706 0.9384925 0.61511755 7.8350825 -1.5335894 1.9976044 -3.3097858 3.4580426 -2.1363711 0.33188492 4.106342	Phenobarbital is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant, a sedative, an excitatory amino acid antagonist and a drug allergen.
10303841	-4.956355 8.111126 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824731 -6.4861226 -11.610264 6.0927653 6.210119 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366787 -15.0478115 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.166449 4.099534 11.65404 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.8342877 -13.337428 6.024906 -2.0362947 1.4981009 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.35718 9.783367 -4.093353 13.600583 3.2138393 20.038912 -0.41594744 -4.75175 13.490626 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957155 4.747697 -0.79038656 -8.881934 -22.732826 13.487684 -0.31028917 2.82367 -13.293354 -9.887864 -8.037347 4.248757 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266818 -0.31229553 6.442786 -2.96637 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958442 -0.95787597 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.157318 7.9028873 12.826271 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257682 0.54571223 7.1940475 -17.730225 22.747011 26.900908 5.0258827 5.823395 -4.662908 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.0942955 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.9436045 35.48847 10.67499 -15.675986 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779517 1.0429623 1.3834078 -4.3403487 3.0244102 -10.050365 5.018941 -0.652699 9.544186 6.772223 3.7284 8.288074 0.8703672 9.529584 3.0175488 1.7790236 3.1550963 3.2426007 0.31477743 -2.7119968 6.910839 17.615334 6.106352 -1.4076209 -1.6065607 0.8984368 -0.24386126 10.032387 2.6191208 -3.27968 -8.916222 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291823 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754895 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601089 2.405508 -8.785032 -4.2295365 -2.2563262 5.117706 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.51759 0.6351233 2.4410272 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350575 -2.4357896 3.9907255 0.6903733 13.142957 -12.096896 -7.104081 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.48164 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Alpha-D-GalpNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcpNAc is an aminotrisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a N-acetyllactosamine and an alpha-D-GalpNAc-(1->3)-beta-D-Galp.
439463	2.6658251 8.508011 -1.9640437 -1.2369009 -2.8286219 -9.328587 -1.129139 3.9621787 2.9125304 5.7702394 0.21545771 -3.2184558 -0.618478 5.715411 1.0472993 -0.3416852 5.134634 -1.7273176 -9.928394 8.516577 -4.594287 -9.389539 -7.381939 -4.7548075 -6.25804 -0.040421113 1.5394584 6.257532 -0.95255417 -3.367135 -0.7397753 -0.010163413 1.4079262 4.5810647 7.6553736 2.0916083 0.55408704 5.7141995 -0.30363622 1.7262038 -5.488325 5.341144 1.5121951 -1.3336157 -3.153849 -1.2250047 1.5531876 -1.1261425 -3.1601236 4.5690436 8.075392 -2.9578862 3.4804325 2.4040508 7.341008 0.4651758 -2.052751 1.51633 -2.5404427 -1.4013977 2.8807092 -5.182804 0.2955518 8.133341 -4.0520544 3.6622005 1.2278246 2.4248905 2.5328481 -0.25181788 2.3108475 5.2854695 -7.2472434 0.82726544 0.049470328 -2.3246932 -9.556117 5.039345 2.0952086 4.50538 -4.4179173 -4.578912 -0.039977774 2.122595 0.9674996 -3.6961257 2.704715 0.89484966 6.4918213 -2.1487253 -1.11517 0.11133161 1.2077625 3.579036 -2.4621375 -0.4853787 5.6727877 -3.6193566 -1.2783457 -2.6127148 5.297866 -1.805729 -8.75353 -3.0957239 1.8593872 -1.2606573 -1.957635 -2.5835154 0.31889537 4.0636764 -2.547739 -1.0612447 -1.2505304 0.9513588 4.4352674 -3.2396746 1.1176889 1.5196112 4.918221 3.8502474 3.7473283 -0.54262507 -7.3314443 -2.6266942 2.4555988 -6.190043 8.897602 5.1967397 -4.773062 4.1183553 4.2066207 3.7634592 -8.672924 6.2896376 11.830598 2.3813002 3.6620512 -0.17423563 9.835885 6.326439 -1.3814435 -0.20716351 -1.9372483 3.2558346 9.419858 -7.937447 -2.6728075 6.6234555 -5.9422193 3.9111133 3.9956646 -0.25874785 -8.378966 0.7995866 2.3324833 3.1482985 10.383984 6.5063286 7.238916 -3.1375625 -8.732959 1.6383979 -4.61732 -1.3977036 -0.70360905 -4.8463197 12.400476 3.1151156 -7.2888393 -0.92486095 3.1380405 4.288765 4.929739 0.0654483 -0.30773297 -0.32020062 7.515537 5.8323607 1.4357996 1.1431587 1.50347 -0.8212019 -5.9653115 -1.3749075 4.219361 -2.0248716 -3.0812047 -2.5200508 1.8305995 -0.257494 5.143246 4.305345 3.478747 -0.4257838 -2.14243 2.6429472 5.2843027 -0.15774277 -0.96768713 0.6686898 -4.694285 -3.7025888 4.554704 6.737326 1.7627848 1.1474874 3.4889524 -0.5931773 5.114622 7.4627047 2.199489 1.665637 -2.2566133 -1.713868 1.5019407 1.5915282 -3.7840323 -0.6482837 7.4490633 -2.318713 -2.2174857 0.43242282 -3.4473317 6.252274 -5.0388193 -4.054792 -4.2619753 3.9117634 -0.470466 -0.19842242 2.3775866 4.045988 0.38829318 -1.2887444 -0.56095624 0.7868879 4.7375937 -1.7549891 -4.073245 -3.5577729 -0.9599782 -0.4794829 -1.840725 -0.23920247 2.7557914 -4.04581 -1.9244665 -1.5109298 -0.92519623 -3.7936776 3.3383498 2.4944208 -2.072644 1.6160406 1.8887875 3.3020284 2.1955254 -7.6970463 1.1933072 1.8154618 -4.153372 -3.1822677 -1.6493661 -3.4599822 -2.2751482 -1.9232743 3.8566496 -0.50428647 0.9983851 -2.353144 -1.4105542 3.3515012 2.7201428 0.6559649 5.3461285 0.6724203 -1.6310402 -4.10951 -0.31834027 0.06725204 -2.110615 -2.9060485 -1.1831743 0.12300514 1.2182775 -7.4867473 -0.46203685 -2.56137 1.842353 0.31766877 2.5159812 -5.3462873 7.1012907 -0.5590184 -1.1148374 -7.310158 0.22364852 -1.2008162 4.5652385 5.614639	5-O-(1-carboxyvinyl)-3-phosphoshikimic acid is a phosphoshikimic acid and a polyunsaturated dicarboxylic acid. It has a role as an Escherichia coli metabolite. It derives from a shikimic acid. It is a conjugate acid of a 5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate.
52923750	6.7516303 9.835104 4.62603 -12.936269 8.213099 -9.203474 -5.2396107 10.748196 -10.026826 7.498845 15.233836 -15.364585 3.5627177 -0.7179433 -1.8669659 -9.520623 -3.4887803 11.598419 -22.08356 -0.097714506 -10.361252 -8.681845 -0.5423333 -23.240452 -9.041102 15.573689 -1.0617445 20.588276 -12.322286 -12.892173 1.0446692 -9.875429 -3.805372 10.900265 16.578417 12.661479 -8.774997 30.820465 -4.3054023 11.827676 -6.0728507 -17.358461 -4.2318683 -7.0588374 -21.793123 1.7774248 -0.4551611 3.408802 -0.9591781 8.999011 16.960836 4.780779 13.826186 7.717115 11.9531355 -16.601488 2.130308 -3.3217695 -1.9354105 -9.148372 -2.397189 -21.438343 3.8612027 25.018084 11.631161 2.7232356 0.07501632 -5.327543 9.922091 -6.460436 -0.6489326 -1.7213849 -10.429724 12.9893055 -2.8396525 4.4327025 -6.8597627 12.775052 3.9278936 5.392551 -12.372052 -2.371159 0.4795065 12.225072 2.2013273 -0.66211075 9.562174 7.6919594 26.564018 -11.389768 2.1311717 11.684723 14.1231785 -4.8541136 -2.8065884 -0.56355464 7.362072 -1.2598543 13.354396 15.44972 12.139269 10.230554 -8.3753395 -1.3143748 -20.913073 9.196676 4.7192755 -2.447758 9.3777685 22.296831 -12.883274 8.665319 -19.96751 -3.1774058 6.5412426 4.870612 -5.413348 6.623256 12.1611805 17.861538 26.233934 5.2560554 -14.919029 -6.089732e-05 9.3302965 -38.17673 19.930162 25.507473 2.3520062 17.180952 23.183794 -16.013664 -9.562371 9.951734 15.093834 -2.3908243 10.475191 5.731401 28.161488 1.7797017 -13.913178 3.3577535 0.77482927 8.555475 24.740435 -30.457132 -7.004173 25.527706 -18.769966 2.214934 7.879335 1.0332873 -17.474964 4.45354 -11.381737 9.914295 10.0184555 23.394463 31.863146 -2.6094196 -19.286549 7.518552 -14.105109 -15.120679 18.451479 0.25491667 10.734405 20.47865 -10.687128 16.33399 13.451386 20.764578 -1.7437978 2.3745325 -4.8462577 -2.1953323 32.201057 9.037047 -21.776207 -25.21394 2.1026666 4.8554416 -9.985893 -2.9745643 14.490883 9.346292 -6.1569448 2.8426554 9.322214 16.038235 7.1783633 28.67377 -4.887782 -2.658239 -0.8142203 1.8818339 1.7374495 13.385093 8.466294 4.2772217 -15.755315 -2.409374 6.917268 6.28414 7.539306 -11.509948 1.0179309 -1.0560844 1.7957222 3.5236871 -11.08775 -3.2056875 8.189339 -18.025042 -2.7425642 -0.6449519 -10.987122 0.11611134 20.828207 -6.521093 -7.1067324 12.602256 -11.196271 7.80597 -35.721462 1.1785723 -11.663374 -1.1176227 -9.507234 12.794012 4.1718864 7.116039 -10.2867365 -11.610489 4.2356277 1.258985 24.570879 -0.98600906 -10.997787 0.7013836 -1.1081665 -3.9788399 7.8635654 -7.6664724 8.051798 6.7224298 4.092027 -3.6847277 -5.941824 16.006674 9.480605 0.8963556 0.98355263 2.2632523 3.213078 -4.6050057 11.291144 -16.238178 -13.244097 -9.581679 6.028315 -10.906127 -1.1904912 -11.039022 17.209337 -0.76726186 1.8661692 -12.827343 14.804003 -7.0712466 -11.167483 -6.0309453 6.2384214 2.9727256 5.4393873 24.728865 -7.127548 -12.007307 14.752362 -8.68562 -6.651597 -4.3111486 -9.818331 -4.2617483 17.651655 8.14953 5.910244 -5.116333 11.301553 9.466696 16.754091 7.041314 12.497052 -3.222468 11.967302 -14.656141 5.1649013 4.2531433 7.7922225 11.652788	1-hexadecyl-2-(9Z-nonadecenoyl)-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and (9Z)-nonadec-9-enoyl respectively.
8345	3.010309 7.367516 0.0420032 -6.497697 2.0593112 -2.7828853 -6.1595864 4.319257 -3.4969635 2.8322384 5.611767 -5.208761 0.18624929 1.0581542 -0.20005105 -3.8835616 1.9175674 3.6869588 -10.057263 1.4481528 -4.7174892 -2.643225 0.66171336 -10.577605 -2.6845388 -0.14136177 -0.5548832 9.950866 -5.538988 -5.9803934 -0.14043634 -3.4800878 -0.60813534 5.265462 4.843142 4.1376166 0.47170383 11.945658 -2.7080986 2.867172 -4.53926 -1.1193328 0.6291276 -5.546612 -6.810031 -2.0347047 2.2280896 0.22616166 -0.6850078 6.366549 8.898567 -0.14072789 3.09095 2.9214277 0.98362887 -5.1158156 -0.14299479 -4.889034 -2.1075196 -1.6572455 -1.8536396 -5.083162 0.7895718 8.43631 2.9889362 3.3696074 0.76658535 -4.2624145 3.2496164 3.7957206 -0.3213625 1.6452173 -4.558323 4.3674417 -3.1749537 2.1504657 -6.235506 8.188882 3.2473416 4.702146 -4.261335 -3.582878 0.9959849 2.0280042 -1.0741742 -2.4986327 0.17828736 3.1226218 15.1954565 -3.387987 -0.2862146 0.62435 1.6652163 1.6567512 -0.67585784 -1.3065982 3.3482819 -3.752722 2.141045 3.6497836 1.6626875 1.5701599 -3.8001142 -3.7482758 -3.781794 2.3873606 2.6638982 -6.286926 0.7010799 9.5935335 -5.3874426 -0.47294176 -9.114951 0.91612136 5.0264835 -0.15042973 0.8020543 3.2934678 2.1755033 7.817939 6.7306643 -0.6013953 -7.494972 -2.5431335 4.8160205 -14.428431 10.906995 7.3002114 2.0392578 5.9022512 11.220547 -5.6454554 -7.2886767 9.201028 6.8423123 4.9937673 -0.9512197 -0.21930614 9.1631 5.746241 -5.024517 1.454895 -3.400825 2.2946258 10.934571 -12.98837 -3.3768485 9.279468 -7.66834 3.5061116 6.187396 0.97057414 -5.838583 1.8579605 -4.496145 3.861196 6.6288843 6.736403 10.314428 -5.1869984 -8.958679 -1.7252243 -7.2427163 -4.214937 8.304749 -2.7765503 10.027393 7.041234 -8.995201 4.426773 7.0603876 7.116171 3.38724 -0.881747 0.29884285 -3.0064452 12.037001 5.406604 -9.072062 -9.03608 3.6157591 0.19026965 -6.7247434 -0.90656155 4.6156316 3.357244 -4.157995 3.5680196 0.38065135 3.6326742 3.802757 7.0359316 -1.0180087 0.053628847 -2.9003732 -3.1058238 2.1232195 4.551544 1.3668835 2.0177667 -7.9057026 -4.6200395 0.98541236 6.559144 1.4260377 -1.8802273 0.047604337 0.5728142 0.8449765 5.5539308 -6.151788 -1.5397431 3.0964944 -6.4195957 2.2482758 3.0808358 -5.74465 0.22766921 5.1009836 -0.25332552 0.68730944 1.9951429 -7.8161297 2.1558137 -14.818373 0.47184598 -0.09789191 -0.24195158 -0.7883872 -0.52889526 2.6874402 6.398216 -2.7267706 -4.762219 -0.8150941 3.1659758 7.497188 0.4075297 -3.5455413 0.7308129 3.4593506 -0.54841936 1.8902096 -1.0625093 2.0729837 -2.4474537 5.0844827 0.13613623 -4.0669827 4.8424606 4.400638 2.2591805 4.419484 -2.78742 -2.3568451 -1.4103284 3.8104308 -7.837022 -0.25263572 -5.543063 1.8301337 -3.5051196 -3.6874232 -4.9632382 5.408228 -1.6265972 -2.4558423 -1.4579372 1.985688 -1.0691826 -0.232652 -3.666517 5.6192913 4.418046 8.326819 3.9838731 -1.99019 -4.745757 2.4357505 0.101270154 -4.623622 -5.7802024 -5.143019 0.19752032 7.521813 0.7804174 5.3603873 -4.6393385 4.8123236 1.8043612 4.0303845 3.7095218 8.32685 -2.5435476 7.5865026 -7.198062 1.6373104 0.5460526 1.2737324 7.1499486	Bis(2-butoxyethyl)phthalate is a phthalate ester obtained by the formal condensation of both the carboxy groups of phthalic acid with two molecules of 2-butoxyethanol. It has a role as a xenobiotic. It is a diester and a phthalate ester. It derives from a 2-butoxyethanol.
45039541	1.1651815 3.436009 -2.026455 -0.74609244 -0.7869688 -2.421835 -1.2522843 1.3497761 -1.626481 2.524707 0.99736917 -3.521947 -0.011923593 2.3264751 -1.7394726 -0.5730876 2.6306226 -0.8826276 -4.7672424 2.7585335 -2.9980073 -2.885335 -3.2927833 -1.9619106 -1.7956681 0.7316639 0.0642807 2.8841527 -0.89686215 -1.3459253 0.4662422 -1.1987498 0.49514383 2.3200452 2.6478853 -0.3739493 -1.5366833 2.067024 -0.9596181 1.7588797 -1.3392222 0.015089113 1.3339546 -0.42654943 -2.3557806 -2.0014448 -0.36946124 0.095122956 -1.1011487 1.6650188 2.1921213 0.12417042 0.39416254 2.1507344 0.48470354 1.8582269 0.5659343 1.0816505 0.15633893 -1.054103 -0.28010243 -1.7943374 0.49965745 4.3637366 -1.3250533 0.97102106 2.3476818 1.7543762 0.48747003 0.47830746 0.9884485 1.6767005 -1.6958898 -1.4137995 0.5075161 -1.2363732 -1.3783841 2.7196884 1.4089115 3.0358286 -3.017602 -0.8838562 -0.29566294 3.304161 1.8756521 -2.1168797 -0.06447458 -0.07329962 3.5588603 -1.3365881 -0.29109448 1.1704302 -1.6620252 1.8257784 -2.0770657 1.1311677 -0.46280092 -0.63471806 -1.3998007 0.50900286 2.113632 -0.86661 -2.5674899 -0.5163258 0.5656543 0.565429 -1.1243757 -0.41001707 -0.8013676 1.229966 -0.94693094 -1.2722474 -1.1542923 0.34937108 0.7665229 -1.5260249 0.8434638 -0.26946178 2.83133 2.0696816 -0.43403357 0.9485449 -3.1544363 -1.0630902 1.6102898 -2.0663602 2.947382 1.5877274 -1.0039794 0.40995365 2.7112427 -0.373345 -2.884699 1.2432868 4.0320783 -0.3402592 0.2849434 1.8117203 4.1414995 0.9806334 -0.75061715 -0.86435395 0.57845485 2.815896 3.5692685 -2.2711022 -1.9924953 3.1573956 -2.919736 0.6130411 -0.20419206 -0.376729 -3.6546273 1.8160275 1.3298228 -0.0037113428 3.2970831 2.7669668 1.197812 -1.1024793 -2.4579637 0.9772989 -1.456223 -2.3622286 -1.4169003 -2.10876 4.4834685 1.7131827 -0.34456778 -1.0904723 -2.1580708 1.7832733 1.0890356 -0.9998563 -0.15396854 -1.5795436 3.93011 2.6045883 -1.7334522 -1.2651863 1.9190948 0.005794704 -2.231196 -0.42976794 4.1334705 0.6010349 -2.1706977 -1.0607963 3.1686382 1.7723557 3.4082177 2.6994956 1.2633066 -2.5829315 -2.2526183 1.7157177 1.8857247 1.1677103 1.7504075 0.17673635 -1.4687536 -2.0347757 1.7640841 1.8858528 0.54008996 -0.97611326 1.0947851 -1.2550604 1.608121 1.1608105 1.5254697 0.8694416 -0.4322564 -1.4904253 1.680603 0.85478044 -1.3119345 -2.2640455 1.7844957 0.15414514 0.16858736 0.74199796 -1.4904424 1.9882439 -4.985463 -1.0347283 -3.0245044 -0.36679488 -3.0934954 2.409246 0.2084266 1.1941383 0.1638511 -1.2249489 0.72823036 1.6378864 2.3050356 -0.13678521 -0.52067775 -2.7109337 -0.04036069 -1.358473 -0.5112335 -0.5479138 0.040311396 -1.7393407 -0.2531916 -0.713189 -0.9312041 -0.66714877 2.4184918 2.302977 -1.788849 1.7475264 -0.113290906 1.4793427 3.2084222 -3.8173914 0.15186451 0.20645547 -1.1976664 -1.6200893 -0.94328964 -1.8329601 -1.6968745 -0.5186464 2.8285732 -0.1774071 2.5935194 -0.74133086 -2.3056653 0.0016049817 -0.15166661 2.2129042 1.4684138 -1.4265702 -0.28318593 0.822279 -0.456472 -2.458005 -5.602039 -2.1443543 -1.2009857 0.6253321 1.8231897 -3.0797994 -1.722719 0.3014862 3.161285 0.08142193 2.727615 -2.1023147 4.035998 -0.14704171 -1.3889222 -3.5624394 1.0815209 -1.6883951 0.9765665 3.0224679	Hypoglycin A is a diastereoisomeric mixture of (2S,4R)- and (2S,4S)- hypoglycin A, found in the edible part of the fruit of the Ackee, Blighia sapida (where the 2S,4R diastereoisomer is more dominant (17% d.e.) than its 2S,4S counterpart) as well as in the sycamore maple tree (Acer pseudoplatanus). It has a role as a phytotoxin. It contains a (2S,4S)-hypoglycin A and a (2S,4R)-hypoglycin A.
4430994	-3.211824 5.4258 -6.2526836 -1.940803 -0.128732 -9.754756 -8.791484 5.6321936 -1.1630963 3.0571826 7.7243814 -10.347914 -0.39809373 10.667179 4.7612886 -4.5677357 3.908724 1.7552445 -13.446403 3.2332757 -6.7684603 -2.4363704 0.23845705 -6.0056233 2.510175 -3.167351 -1.4743594 7.923459 -5.9641232 -6.1223626 -3.3750024 -1.051617 3.836368 5.827221 -0.17752536 6.5690117 0.34791073 1.7343247 0.15049614 -1.1191549 -1.0750002 2.0287879 2.9860587 -5.3605623 -3.3745925 -1.713707 11.453256 -5.641774 -1.62113 3.2628057 8.187283 0.53346777 4.7988615 6.165098 -5.200717 0.77778614 -6.8559566 -7.58828 -6.5068517 -2.8054595 0.9223542 2.2280173 -2.6685898 -1.785725 -5.569561 3.2489166 1.1713675 4.681523 -2.6972232 6.2329397 3.5709567 -0.36752966 -0.9118214 -0.9933896 -2.8465543 -4.808651 -5.8492393 9.30692 13.208593 12.939165 3.6668282 -6.2645044 0.13986617 2.3577344 -2.830018 -0.50192463 -0.85792494 -0.5244949 9.75758 -4.8675823 -2.1169708 -7.5514717 -2.8896005 1.2781807 -0.5174326 3.454706 4.3064656 -1.8465358 -7.949018 2.926258 -7.078416 -5.0405483 -8.910624 1.2175715 5.4952507 0.1990087 0.44696647 -6.629253 1.9691496 1.6681606 -8.124769 -2.9789522 -3.0609004 -4.9939356 9.667465 -2.028295 4.739244 0.5862725 1.5207846 10.205914 3.593626 -3.6549044 -8.36809 -4.2468295 9.60619 -4.931688 8.86478 4.62994 0.719697 4.020499 7.0321703 0.12602124 -8.075607 2.056057 9.281028 3.248772 0.718503 -5.4475784 0.5613813 9.455056 -3.9317772 -2.7353904 -1.3619001 3.8607633 13.05772 -3.3416705 -4.795025 4.450463 -6.034572 -1.2772131 12.760052 -8.533888 -13.563425 -0.07842226 -2.6984763 -1.2424638 5.191866 -0.6187697 -1.5093361 -7.326656 1.186939 -0.58809173 -9.2608795 -1.1143329 7.6943817 -6.4909043 12.291164 4.1207414 -5.267523 -5.840015 0.8087353 -1.177679 9.7886095 -2.280983 3.6978128 -3.081961 5.6052322 1.8071883 -3.652852 2.739111 7.9795465 1.8716509 -6.296851 -4.482437 3.3019967 -0.0790828 -7.794929 6.5474157 -0.5289272 -0.3422289 9.721583 -0.7372546 1.9961898 0.1545324 -8.3048525 -4.4744635 3.8356364 -2.5918067 -3.0497336 -1.9147707 0.8631262 -15.351155 2.7691872 4.320004 1.7459466 5.604931 1.4917036 -5.6791253 9.844667 4.0636697 -3.2474763 11.029404 2.1314812 6.8894987 6.1758766 1.561827 -0.06873758 3.9110944 -4.616041 -3.965996 1.3965654 -13.906028 -8.964015 -3.6433923 -7.503133 -2.9590886 10.053477 -5.6425877 4.320619 -6.2232323 3.5858693 14.394173 3.1751604 -1.5702194 -3.5146017 -0.075419515 -1.375249 -0.025043748 2.5628436 -1.955766 0.047594838 -10.307564 -7.029785 1.8631346 -2.696327 -3.3516564 9.099873 0.3538218 -5.587684 1.9315232 3.843231 8.236347 6.6055098 -2.0389452 -7.6893287 -0.25009918 3.715848 -4.9872084 2.8133137 -9.616318 1.1611416 -5.2709885 -6.525449 7.115894 -8.316576 -1.8386172 -2.1871612 3.4732208 -0.022878021 7.4171777 5.3408875 -3.256731 0.651646 13.40428 13.808667 -5.050398 5.6943107 5.0406504 1.1475692 -3.1501215 -11.109748 -10.091612 -6.874623 9.643333 6.8573837 -6.756701 5.7414436 -0.19721043 7.616499 0.47010207 3.5471218 0.13526782 10.192325 -4.5872283 2.2920637 -5.669579 2.1370058 2.9324088 2.138623 5.0112004	Lissamine flavine FF(1-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of lissamine flavine FF. It is a conjugate base of a lissamine flavine FF free acid.
71296204	7.345433 11.128289 5.0740886 -15.385298 4.51921 -11.689613 -6.0388436 13.218841 -11.181377 7.5411544 14.306047 -15.960684 1.8663934 -6.011142 -2.9013653 -9.410498 -3.6506975 11.4556055 -19.57915 -0.7657851 -13.560448 -9.257955 -1.7476382 -25.642166 -7.428417 16.50012 1.8462102 15.976057 -12.691688 -11.1667 2.015055 -10.393502 -1.9611391 11.9176655 15.18349 12.6507015 -9.23615 27.687616 -5.7807865 14.023778 -5.831097 -18.907461 -1.8316607 -4.8358154 -20.107155 0.9548428 -3.8077683 5.81372 -2.900495 11.205068 16.860676 7.4023113 13.24377 11.488353 11.498792 -15.337919 3.3971405 -2.3463647 -0.43964118 -7.8307734 -2.3705676 -22.099508 3.694196 24.69356 13.419369 1.6237812 -0.42474848 -3.338076 7.0720544 -5.5282393 -0.56228817 -3.3207915 -10.523934 11.330104 -4.77459 2.046783 -4.276086 10.761703 2.6651926 3.0189157 -14.058243 -4.990261 1.1146572 13.328504 3.4194207 -1.3101262 8.61516 6.8834286 24.577589 -11.119939 4.984782 12.747704 11.491924 -3.967268 0.07434454 -0.48959103 5.08064 -0.28262728 11.107325 16.038086 12.5880995 10.865588 -10.412863 -1.7528751 -17.814764 8.6378145 2.9738386 3.288406 9.052839 18.985895 -12.013557 9.571578 -16.14905 -3.1433806 5.298734 -1.1269017 -5.203396 6.5916266 13.400608 19.11416 25.599527 7.3807936 -17.01681 0.052318115 9.943221 -30.355383 15.820595 23.259499 2.7279444 13.604075 23.183582 -13.117951 -8.452113 9.121977 14.6881 -6.3118467 11.535049 4.260085 27.112099 -1.6625665 -11.515542 2.1251674 1.8064421 11.274027 23.064133 -30.780695 -9.139426 23.95057 -17.16543 2.196161 7.6367445 -0.06547952 -14.607833 4.7363715 -10.681309 7.572606 11.440764 22.285885 29.36431 -1.558162 -19.335976 6.0742197 -12.850216 -15.462018 16.51065 1.6887624 12.048348 17.723938 -11.243681 14.20904 8.45608 19.958841 -2.6062438 -0.063232616 -6.0728145 -2.4448242 29.161802 11.261082 -21.857347 -27.278818 1.4506142 4.328391 -10.353184 2.436511 14.136165 9.283828 -3.0330656 -0.065204404 11.865096 18.571568 4.985034 26.767855 -5.887282 -2.0488722 -2.4361048 3.020773 2.5558326 13.011988 8.825064 2.3001316 -14.828401 -2.9939134 8.2052765 8.067413 4.8359685 -14.311014 1.5133777 0.94365793 2.751906 2.137363 -8.240803 -2.5425904 10.470146 -18.026234 -0.76184124 -1.5714378 -13.011621 -2.6979184 18.930065 -6.7662926 -7.8532124 10.956672 -10.18066 9.333531 -35.40592 2.8529434 -10.349185 -0.5032906 -13.952739 15.616831 -1.4224293 4.844721 -11.191807 -8.535749 2.4067323 -1.0578483 22.76547 -0.48014203 -8.640595 1.6114147 -0.68092453 -6.9565535 7.360344 -7.317512 9.861765 8.384273 3.9164977 -5.300763 -6.993605 16.160446 12.181764 -1.9610516 -1.055585 4.794062 3.0216563 -6.6353207 12.174731 -15.222224 -14.1334715 -8.987575 4.7702966 -10.652377 -1.2275368 -9.345877 12.521066 -1.1853796 1.9698675 -12.742245 16.324791 -7.5796065 -10.265264 -6.7714353 3.6571975 2.5653875 3.141075 23.430841 -7.36342 -10.173975 15.018535 -7.2194667 -8.219734 -2.920346 -7.790284 -3.5516005 19.005297 7.54653 3.1365066 -1.8636553 12.877777 11.499308 18.176985 5.4979324 11.912064 -1.9025153 7.499482 -13.20205 8.653812 1.2406683 9.313034 10.447959	N-tetracosanoylsphingosine 1-phosphate(2-) is a ceramide 1-phosphate(2-) in which the N-acyl group is specified as tetracosanoyl. It is a conjugate base of a N-tetracosanoylsphingosine 1-phosphate.
86289213	-11.316768 14.403491 0.36812967 -5.7012053 -0.42028573 -50.73292 5.6250544 1.5439193 22.924263 14.46715 2.7520769 -11.583372 -20.969618 1.3636785 7.951091 -9.7766075 13.697948 -26.387995 -54.264584 25.956709 -17.08725 -40.48899 -27.706326 -12.727124 -17.533337 4.85479 10.689269 16.744596 2.52757 -19.054607 5.78667 -6.1127744 7.1482387 26.560343 39.287304 3.5306544 -12.83946 24.830475 9.72012 6.2316685 -23.189543 16.208176 -6.5872917 0.09906994 -12.027577 -4.4882674 -4.67588 14.690531 -6.7124023 51.168266 19.915752 -8.494268 25.221527 7.2165036 41.424747 2.708009 -9.835878 24.767511 -12.02795 -5.179262 14.790864 -13.155846 7.960169 12.065495 -25.40607 10.835317 18.791813 14.015064 1.0979948 -14.492718 5.4408245 12.664437 -42.5024 6.4390936 -6.7737975 -18.826382 -50.858597 21.44303 5.973861 17.564613 -38.027985 -22.194168 -19.55379 16.656038 20.19786 -14.699956 13.476453 6.3992014 20.767206 -5.0580273 -10.194949 4.5955267 -4.724134 21.362762 -13.875128 -9.93481 21.14865 -0.62268484 1.4901874 -11.486969 28.258427 -6.6291604 -34.171658 -2.566159 22.34694 5.1018977 -9.145725 -7.628324 -0.9046524 17.821573 -23.327185 12.8544235 0.21502303 1.3253155 35.920235 -25.589745 -0.989968 21.262043 25.142025 22.130198 18.091825 7.0111523 -19.626556 -13.01738 20.217697 -48.05602 50.943687 22.531796 -30.369255 21.211548 6.6523633 11.844952 -38.77921 51.04387 49.41365 6.846904 6.0216203 -9.203106 47.581146 36.846577 -12.147469 -9.777179 4.532154 15.416486 51.08612 -25.116001 -16.884039 43.853245 -32.685257 -0.42102838 15.679495 11.174539 -20.089499 9.498785 4.1110234 6.6097717 46.50122 19.719244 48.466286 -15.656076 -53.931705 0.96410984 -22.835194 -2.2654843 14.983883 -11.203574 65.800224 26.379032 -37.683292 -4.939956 16.421196 28.940012 21.505629 1.7844515 -5.3792453 -5.200753 34.71068 38.31709 -12.76033 -13.647078 -20.849169 2.972779 -26.63738 1.7276663 2.746992 -7.9901624 -3.2284875 -17.194136 11.766377 1.2273893 23.751707 12.8452215 12.387502 15.318502 -0.3162943 12.866667 10.921657 4.168661 8.045787 5.8808875 -6.2176538 -9.718382 12.62135 38.22907 8.010288 -0.40939564 3.661273 8.797913 1.2293457 19.065937 3.1077495 -7.3630543 -13.974754 -8.673878 -5.4491754 22.724058 -5.264173 -4.481464 8.187181 -6.739778 -3.0783682 3.8317213 -11.282177 22.182142 -13.648103 -16.730913 -23.18952 7.9869533 1.0402921 18.34393 -5.8643265 7.901483 -3.9516783 -0.575796 -2.1954188 11.433777 22.74517 -6.713116 -31.029251 -15.677589 -2.1545203 5.3376613 -2.3587399 -8.539482 13.892 -0.8513589 8.774064 -14.264099 -8.696662 -7.411522 13.982399 6.0405326 -14.99967 20.403318 9.358206 23.569992 6.2142215 -35.94051 -5.8238606 10.234499 -13.708841 -16.52953 1.4020123 -8.033263 4.456397 -5.352723 14.212833 23.152815 31.552017 -7.422217 -1.4179004 -2.6766403 10.907808 7.049582 30.647207 23.638205 -7.3956747 -13.691157 17.121763 18.071371 -8.221815 -5.472941 12.035802 3.000853 21.653479 -23.487194 -11.754496 -6.331672 26.845675 3.5766573 21.85526 -23.658022 38.965446 -7.7386684 5.765438 -42.862003 -6.863501 -9.820243 20.661018 10.341596	Alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-D-QuipNAc-(1->2)-beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN is an amino hexasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galacturonamide, 2-acetamido-2-deoxy-alpha-D-galacturonamide, 2-acetamido-2-deoxy-beta-D-quinovose, 4-deoxy-4-formamido-beta-D-quinovose, 2-acetamido-2-deoxy-alpha-D-galacturonamide and 2-acetamido-2-deoxy-alpha-D-galacturonamide residues linked in a (1->4), (1->3), (1->2), (1->4), (1->4) sequence.
127838	-0.11184861 2.528523 -1.217061 -0.42524993 -2.1843112 -3.3666272 -2.2626698 -0.20614138 -1.5598261 1.1943429 1.5919877 -2.6576867 1.5310476 -0.4809414 -1.0785481 -0.99808306 -0.5950661 0.17647979 -5.9729905 2.5746741 -1.4238886 -1.5382874 -1.6042287 -2.4366245 -1.972483 1.1590803 -0.4692999 2.0514107 -1.449821 -3.469201 -0.30647027 -1.3787054 0.06364633 3.4236426 2.656195 0.73717624 -1.373842 2.4222927 0.60151756 1.5304464 -1.8177074 -0.5060941 0.056315392 -0.7840522 -3.3936942 -0.40225655 -0.24171168 0.71632665 -2.6475332 1.1342752 2.9523888 0.80853796 0.17211767 1.4728365 0.76142573 0.5009623 0.935359 0.77337927 0.18833192 -2.2340038 -1.2190183 -3.2013872 1.804465 4.7869997 -1.4607978 1.9680904 2.3011084 0.0407255 -0.17947464 0.6820018 1.2718532 3.3057294 -2.0703838 -0.51969665 -2.10785 0.16189261 -1.4975424 1.2414886 -0.0015203208 3.6437287 -1.7657619 -0.632645 -0.06850671 4.409706 0.09173456 -2.9689522 0.7169886 1.1122813 3.2938404 0.005518562 -0.5086506 -2.1696653 -1.1163886 1.0123913 -0.7083268 2.114596 0.25418425 -1.0033158 -1.8218333 0.87575674 2.6522038 0.99767876 -0.9982703 -1.6650288 -0.7412527 -0.66846585 -0.7428544 0.966036 -1.8132128 1.2505955 -0.42673427 -1.9484067 -1.9420888 -1.0675616 0.883726 0.44884354 -0.48887008 2.009624 1.7299306 2.002761 0.16668645 -0.32787138 -2.2965143 -0.013648361 0.31469578 -1.3456314 3.0040503 3.9045608 -0.53529155 0.017259791 2.4183013 -0.5534975 -1.4704508 0.29977387 2.5777671 -1.3678668 -0.695942 0.07035573 4.1001296 -1.1524312 -0.094481796 0.94907016 2.0222187 1.1881806 3.7427492 -3.553544 -2.5318215 2.5347447 -1.0138624 0.38941675 0.1232698 -1.3227379 -1.9023061 1.2952287 1.1678058 1.5377585 1.7212503 2.7906861 0.94436604 0.24851096 -1.2286518 0.5304507 0.12105263 -1.2293876 -0.25795293 -2.4041214 4.1738467 1.3591485 -0.21791086 -0.14840592 -1.7105227 2.3593414 1.1708432 -0.9027071 -0.06579492 -0.7031771 5.2947974 1.2867732 -2.9998138 -3.6053407 0.42175648 -0.65016526 -2.480133 0.011872545 2.3562002 2.1855488 -1.6340499 -0.4087004 2.4221132 1.8778367 3.7196114 2.7880058 0.49320295 -2.2715223 0.014304871 0.93732667 2.0938294 1.4641961 1.7220908 -1.7360882 -0.8873504 0.80371594 1.408201 0.105762616 1.4586036 -0.65913445 0.7305057 -0.5949783 1.9293625 0.2105231 1.2972866 0.8785684 0.40082365 0.21724325 2.3678417 1.6144388 -2.0625222 0.99250686 3.1658676 0.827331 -0.07757343 -0.06794047 -0.5997803 1.0452354 -4.7831144 0.43951333 -2.6960776 0.37171215 -2.1873143 3.0575557 0.66138494 3.3336089 -1.4834541 -0.38125354 1.4893239 0.15393409 1.249554 0.32842135 -1.8785431 -1.7640947 0.35809985 -0.5222029 0.67593694 -0.008477643 -0.043925762 -1.4713454 -0.8804576 -1.5140806 -2.48579 0.11459225 2.107014 0.87328565 0.121298574 2.5481932 0.11003865 0.47064808 1.82219 -1.9285291 0.11703791 0.40694037 0.19055572 -0.89449763 -0.4996363 -1.2524781 1.0255505 -0.58297884 2.9341502 -0.3292749 2.4742072 -2.2328446 -1.1994289 -0.3814044 -0.30691493 2.3353102 3.8027337 0.7330265 -0.36966994 0.71848506 -0.48190686 -1.7379351 -1.436693 -1.6600468 -0.5178988 0.9423295 3.0865855 -0.15282929 -0.90759087 0.4945368 1.1715294 0.59439015 3.726184 -0.4080232 3.08095 -2.7753787 -0.3148913 -3.0538 -0.4374019 0.68034166 2.250984 1.1284187	L-beta-ethynylserine is a non-proteinogenic L-alpha-amino acid that is L-propargylglycine which is carrying a hydroxy group at the 3R position. It has a role as an antimetabolite, an antibacterial agent, a bacterial metabolite and a fungal metabolite. It is a terminal acetylenic compound and a non-proteinogenic L-alpha-amino acid. It derives from a L-propargylglycine. It is a tautomer of a L-beta-ethynylserine zwitterion.
49791967	-0.29437032 4.400449 2.0129418 -2.9508762 -2.9848316 -6.214217 -0.9030868 1.9424193 -1.2932485 2.052473 2.2470984 -4.255393 -1.1306152 -0.88123393 -0.9072315 -1.2824299 -0.66402656 -0.82348794 -5.8235893 2.6257577 -4.199591 -5.3559685 -1.8270918 -4.2079644 -1.830968 1.8128877 2.4066253 2.7724013 -1.7175074 -4.8635693 -0.7525693 -4.0762706 -1.0897102 2.7176883 3.0265865 3.0658214 -1.5504287 3.9642577 -1.2329872 4.584825 -3.0102606 -0.17150149 -0.06893936 -0.55884063 -3.1701508 1.4975271 0.034117 2.298619 -2.3784382 3.8315816 4.648529 1.0774311 2.177907 2.268267 3.120081 0.21369486 2.3978174 1.0601099 -1.0287226 -1.4092287 0.9452093 -3.4417088 2.6039643 2.4435499 -2.2791243 0.97951245 3.4223015 0.6713994 -0.25837353 0.37704176 1.7121012 3.6559412 -3.5457797 0.018437289 -2.6569054 -1.1466916 -2.914081 0.5332558 0.3355173 1.3195589 -3.7510896 -4.098361 -0.5259048 1.4919962 3.0085013 -3.2786376 1.479966 3.1584098 3.1941621 0.63787663 -0.21691793 -1.0167071 -0.23564833 2.3197808 0.36377585 3.055537 1.0402877 -0.10478975 -2.7067304 -0.82919574 2.902818 -0.37750524 -3.148967 -3.8093624 -0.74540544 -2.711082 -3.0442605 2.0927832 0.20365115 2.0102587 -1.3797293 -2.124932 -3.3337517 -0.2894468 2.9744577 -0.9964063 -0.55753493 1.9748596 1.9520577 2.5385833 1.7989321 0.5451207 -3.885549 -0.98378587 -0.07944457 -1.5698249 4.1530814 5.5390406 -1.6423597 1.1860791 2.8710651 1.5013051 -3.7861545 2.5973392 4.0495358 -0.5111914 -0.7592164 -0.18322729 7.9716773 0.05780275 -1.6875361 -0.8332667 -0.37734276 3.6197073 6.055152 -5.630709 -0.14980432 3.097213 -0.28739518 1.3013223 0.54885644 0.38767743 -5.1060457 -0.040453278 1.0708706 1.3135989 4.9599147 2.924404 4.7324796 -1.0003924 -5.0013423 0.82268536 -0.86778265 -3.0757754 1.018466 -2.3366706 6.052089 0.7039852 -2.1071935 2.950888 0.17026314 4.0486465 2.3259568 -0.85624045 -1.1837052 0.6866347 5.6565013 5.8074317 -1.6050495 -5.2139664 0.396749 -1.6331469 -4.491362 1.8700993 1.5090721 -0.70201755 -1.4821088 1.1025157 2.761625 2.1680665 3.6068695 4.651501 0.94688594 -0.71704364 -0.91066056 2.0001965 2.4374428 1.7002712 -0.0732301 -1.3948618 -2.5539773 0.14305489 2.1958227 2.8397121 1.5218542 -1.3489597 0.41348523 0.42521736 2.2867897 2.1957083 2.5797637 -0.34601152 0.56455487 0.56754345 0.9143307 0.8695262 -3.342796 -0.9421089 3.578464 -1.3165404 0.052475035 2.1429515 -1.0979435 3.242759 -5.200306 -0.027765132 -1.1822997 2.4892304 -2.8816602 2.0877693 1.2354949 2.0190182 -2.3172674 -0.71264577 2.4133048 -1.8974046 2.6584084 -0.5492668 -3.2427394 -1.5976486 1.1891884 -0.4717984 0.030402184 -1.629861 4.4905176 -0.91489565 -1.892715 0.15556085 -1.7257545 0.97495115 4.320754 2.2679782 -0.79849094 2.6175961 -0.3717187 -1.2384776 2.5875888 -2.4936244 -0.39464262 0.17743504 1.2829384 -4.0562954 0.64635116 -1.2345666 -0.21218407 1.5280886 1.400231 0.34023976 3.364743 -3.0763836 0.5549431 1.1647282 -0.5168659 1.5295918 4.510436 2.8909373 -0.70643926 -3.2582374 -0.724194 0.056034133 -1.7114494 1.570346 0.5554108 -0.59599966 4.0899925 -0.7901318 -0.26206797 0.8298671 2.8854988 0.3081022 4.6603656 -0.78807896 4.090472 -4.030554 -0.35912272 -4.8290753 -1.4027065 -0.087729946 3.3800569 2.3881924	2-dehydro-3-deoxy-D-galactonate is the conjugate base of 2-dehydro-3-deoxy-D-galactonic acid; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-galactonic acid.
448762	1.3125862 2.8922627 -0.598672 1.4404045 1.216022 -6.023363 -1.927351 0.5433971 2.8175478 2.3324656 -0.6613982 -2.2953727 -3.1700838 1.9281387 -0.28142098 0.83022696 1.9223934 -2.1869574 -8.850544 3.9899695 -2.0088706 -5.4294753 -4.843509 -1.803439 -2.8190897 1.9668752 -0.51268244 2.7944388 0.32030898 -1.4449999 1.2790576 -0.11247021 1.5710762 3.9743624 6.2119217 -1.0827254 -3.5449114 3.1692936 -0.29974216 -0.8112538 -4.4742665 1.4504899 0.96415955 1.6142321 -1.7907425 -0.22184655 -0.62247294 1.8259863 -0.67599547 5.967642 1.0887296 -2.4373486 2.9341683 0.124130525 3.1928763 0.1843141 -0.75528455 2.470459 -1.8975618 -2.1036322 0.6152544 -1.6224011 1.5737116 4.137452 -2.3221803 -0.86106235 1.3875415 2.8218322 -1.1921221 -1.7753462 0.71467805 2.64184 -3.9941154 0.82956886 0.85435975 -2.1396248 -4.395525 4.546012 1.1981367 2.0214713 -3.9563699 -2.5299304 -1.2037784 2.566961 1.4574257 -2.002397 3.0296593 0.24149671 4.1000214 -1.7496394 -0.22139308 0.10047357 -1.5106523 1.0322049 -2.0645175 -1.2343692 1.86432 -0.8464592 0.2704643 -1.1233032 3.6313694 -0.02154393 -4.017137 0.11232842 4.8290586 1.0927703 0.21412297 -0.03749308 -0.029123314 1.9904491 -2.8416438 1.0452302 1.6205102 -0.20809597 6.350229 -4.4350743 -0.43377304 1.3386911 3.9911687 2.8850298 2.273813 0.47289473 -5.825551 -0.9636729 1.9097271 -5.980964 5.93632 2.3293328 -4.2357593 2.2852314 1.5626783 1.1055762 -3.9325156 5.973906 7.4407854 0.601382 2.2701375 0.306584 3.9000318 4.437805 -0.9323238 -0.52969676 1.3679053 1.7649151 6.2214417 -0.63308656 -4.076418 7.6341233 -5.4340487 1.0982597 3.6172957 2.3267844 -1.8121535 -0.06550091 -1.0004056 2.6551032 7.5506477 3.4504244 4.9091034 -1.8608327 -5.883891 -0.95951104 -4.201449 -0.55594003 0.5389138 -1.6354159 9.234541 3.0383298 -3.0978644 -1.3122085 1.7550781 2.7943542 2.9458663 -1.5889351 -0.28134972 0.2556607 4.510766 3.8396556 -0.9626463 -0.34519702 -3.034583 0.9819843 -3.310989 -1.449183 2.2786415 -0.07096463 2.050695 -4.952429 2.2435296 -0.34567165 2.9091873 1.7710025 0.34605807 1.0059644 -1.0379157 3.9255593 -0.17167129 0.97451866 1.1610347 0.87628317 -0.05241716 -1.5834595 2.3832188 3.016964 3.2480152 -0.018427208 -0.5930754 -0.26828563 -0.36116537 2.41298 1.1265624 0.079302505 -2.882189 -1.0855565 -1.571239 3.8131256 0.5436246 -1.0015349 0.0653397 -2.3109958 -0.54007524 -1.9299024 -0.033834487 3.9098017 -2.6476789 -4.2708683 -4.7808013 -1.4823701 0.77350813 1.3704679 0.32850212 0.8394956 1.0316697 2.035661 -0.9993257 2.12209 4.949441 0.1445322 -2.8091996 -2.2071187 -1.7945698 -1.1438813 -0.6699801 1.7140796 1.9336989 -0.34888017 0.42832476 -1.6115704 -0.47322324 -1.1597799 1.6679302 0.9574071 -2.505536 2.2582211 2.4509568 3.2828448 0.44451752 -6.9479012 -1.1207929 1.0476568 -2.4703887 -1.3954512 -0.0060901307 -0.63244987 1.3587401 -2.3496318 3.2954018 1.5210425 3.2626195 1.0287153 -0.6570803 1.3247213 0.4569173 -1.6755259 5.1928916 3.3081498 0.4372943 -3.341331 1.1296964 2.141185 0.9789815 -3.5415757 1.6475078 -0.22502998 2.1538723 -5.1588645 -2.2213855 -0.7294296 3.146094 0.28474197 1.2466607 -3.8022892 6.5143447 -0.13573843 0.90812224 -6.282494 0.65936303 -0.82251763 0.30876455 1.9419675	2,6-diamino-2,3,6-trideoxy-alpha-D-glucose is a trideoxyhexose derivative that is alpha-D-glucose in which the 2 and 6-hydroxy groups are replaced by amino groups while the 3-hydroxy group is replaced by hydrogen. It is an amino sugar and a trideoxyhexose derivative. It derives from an alpha-D-glucose. It is a conjugate base of a 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose(2+).
86289270	10.199474 21.01203 7.766538 -11.838442 7.641918 -25.594486 -6.412452 18.764006 1.4741426 15.230825 21.31207 -17.448097 0.2844094 5.3720007 4.947932 -13.224706 4.303606 2.9448462 -34.870377 10.89594 -23.326979 -19.109066 -17.365702 -23.874218 -18.249681 12.058301 4.883937 22.065615 -11.835293 -17.781187 -0.5886884 -4.922819 1.5466093 18.189005 23.456543 11.444813 1.271216 25.991125 -1.2017176 9.09029 -13.878256 -6.7127533 -4.3254895 -9.145788 -21.583603 1.6955717 6.324453 0.8666112 -4.494974 9.78489 26.186829 1.0568184 16.394955 13.201156 20.167875 -10.312592 3.3139005 -2.726958 -8.220338 -13.430912 4.489714 -16.893082 8.635752 19.84967 1.5999594 -0.03132868 6.7110987 0.70520973 7.4000025 -1.1258129 0.7785366 5.012151 -21.70244 10.344027 -3.4638972 2.9499047 -18.923355 10.646361 7.249044 6.4784083 -12.400679 -11.335084 -0.91007715 11.892576 3.6125119 -2.509219 13.128572 9.3970995 22.080729 -12.2521925 -2.1917374 3.597853 9.980751 1.6761721 -7.7375703 -0.9760823 15.426397 -2.09066 8.637391 8.579394 12.820023 11.304953 -12.908477 -1.1525156 -7.9896836 0.8748787 2.69052 -1.6718993 10.283882 26.113739 -20.719688 -0.83751965 -16.779785 -4.3155775 16.165878 -0.28373912 -4.74595 2.8385706 17.867691 18.45534 26.650764 -1.2941921 -26.671835 -0.9145574 14.349597 -32.33302 31.573132 21.703669 -1.4658055 24.027632 18.925934 -5.641163 -19.162922 20.238914 27.410885 0.003715746 11.548444 0.8378484 32.74318 14.929609 -3.9391155 -5.0128794 4.5051255 18.609985 31.81781 -30.827148 -7.643445 32.301857 -26.017351 2.5944498 15.545795 1.3046577 -25.214695 3.001964 -8.434564 6.450475 19.12696 25.462442 30.142391 -10.843266 -18.46 4.755176 -22.605093 -14.89952 14.644962 -10.729239 28.262857 17.854177 -20.505014 3.2567499 9.019149 17.560772 9.12164 -6.0740104 -0.18538347 -7.129884 30.198124 11.67718 -5.9938354 -13.036645 2.2714286 0.45561326 -9.508014 -2.7338445 15.327648 2.9724433 -4.4360456 -2.9278798 6.1552033 4.919144 14.834858 19.826462 0.42002806 -3.0600324 -7.2331815 6.0252624 3.7415755 -0.22429883 0.7969617 -0.20774138 -12.549746 -10.898652 12.693828 18.650105 3.1848311 -1.3761057 3.5319982 -3.3593087 13.279374 12.427975 -1.3196379 2.6023777 4.2209787 -2.4900765 -0.111435324 8.971255 -7.7780695 5.4258885 17.257637 -2.3910153 -4.4693227 -3.7804463 -12.443363 9.603104 -26.600746 -8.273761 -6.864411 -1.1935523 -2.5663078 2.706826 -1.8914994 14.279716 -8.345785 -9.232977 1.8087535 1.5365418 24.32694 -5.4149065 -4.4004345 -4.0319347 6.4678025 -2.5219302 0.8462987 -8.773835 13.87426 2.2983131 4.7602835 -7.2703366 -5.764734 4.778822 16.885784 6.5372353 5.3056984 1.3107134 -1.678861 5.84915 8.835697 -23.346943 -8.997646 -7.4737844 0.10788721 -10.973308 -3.7910838 -6.173235 9.874269 -3.662091 6.829597 -0.24095973 14.392472 -7.773019 -3.4855213 3.152061 14.915537 1.050963 20.477139 11.648278 -2.5797231 -14.566507 5.537409 0.6131553 -1.0671588 -6.953058 -11.538291 -0.914792 17.886993 -4.931387 0.85675144 -8.335079 11.066164 -0.29671353 20.845282 2.5938125 16.83188 -5.905221 6.4310565 -19.543629 0.31152773 9.008635 7.861419 10.308435	Trans-2-heptadecenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-heptadecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of a trans-2-heptadecenoyl-CoA.
46878497	2.6856668 12.550276 -2.2304623 -22.474186 -8.760385 -17.520565 -6.252099 13.961325 -2.8923497 22.376234 19.175762 -14.806634 11.847325 9.662077 11.307436 -20.252666 12.828176 -1.0367546 -40.457405 -9.247454 -3.7539804 -21.947687 -17.199013 -25.644651 -15.5075865 -1.0969322 8.724089 43.600925 -13.459028 -20.357517 -3.9824426 -2.5456843 7.304954 10.405298 32.5509 12.916147 -2.3053873 18.293627 1.3865426 0.80119175 7.4827313 -6.359682 -1.2209017 -19.649302 -23.9313 9.930188 1.3369126 7.304481 -4.9562464 18.70041 25.441492 -11.36599 27.225079 23.428621 23.167133 -10.11285 -9.389503 -3.5862517 -7.2070413 -19.122341 16.315 -19.720654 4.374147 29.635994 -12.67539 10.561101 10.82851 -8.349472 22.132057 -4.66743 13.466187 13.736573 -35.99655 8.172266 -8.606778 0.13461071 -26.523037 10.920171 10.641977 -10.914053 -20.707056 -4.606555 -10.90227 10.912665 6.573877 -1.0570183 10.38302 -2.5593822 22.133747 -7.397582 -4.1546817 10.256749 24.358751 5.3340144 -4.5491996 -1.8067116 22.099197 0.7509451 11.916011 -4.7214828 14.92264 0.55449176 -25.197355 -11.644351 -10.875109 11.609494 -3.1736588 -5.774269 17.005762 17.44708 -15.796605 7.646771 -27.538929 -4.1086206 1.2144927 -12.04049 -13.831791 9.634867 19.97529 33.182076 29.46235 4.6626024 12.544865 9.62689 8.83295 -48.89728 31.978113 29.112919 -8.681241 28.526354 16.360037 -2.7266858 -30.717997 23.586794 33.219536 -4.526465 2.6321762 7.158981 55.264996 29.151466 -19.92068 -0.48789304 -3.085852 21.008898 27.227133 -63.0206 -8.515862 20.37737 -41.998264 5.8909283 -8.945837 1.9446142 -44.663197 16.883972 11.2421 -2.3073845 24.189863 37.672142 50.230824 -18.029154 -44.878395 11.406336 -14.108402 -24.010157 11.824603 -5.72508 16.91178 29.644264 -26.48159 7.319599 16.171156 33.033924 0.9833017 7.890792 -17.392124 -10.224239 39.447754 29.145868 -12.857626 -17.201658 -4.3567734 2.9723282 -23.843624 -2.4484086 21.727262 6.544941 -10.231138 -1.4546583 2.9440157 5.769425 5.21762 37.61798 12.738213 -7.532935 1.0592284 6.9221263 19.77851 2.0916383 4.4275284 12.852556 -6.770218 -1.0106105 16.067778 21.635942 0.6380374 -5.272872 6.274367 -8.803086 9.533328 7.771854 -15.806425 7.2454414 -2.423986 -24.16801 6.93286 -3.1739995 5.686079 -2.3308623 26.855185 -6.4316807 -2.7356563 23.950626 -19.972324 16.028004 -34.46672 9.938221 -13.997066 7.797991 -0.4660459 9.903912 2.247265 8.69986 -11.317091 -16.15287 8.966204 4.1109886 16.946756 -16.288797 -17.759644 -23.429445 -3.5641289 10.307906 0.71512 -13.906054 0.6051776 10.225732 0.49154347 -2.587518 -9.599291 21.235262 10.349574 -0.62273854 0.5242956 5.410561 7.451055 -2.7719126 13.899456 -23.229355 -10.967365 -6.216023 -6.0184503 -29.49364 -9.243518 -1.8200815 5.483482 14.913717 12.806681 11.434155 17.413698 -9.624661 -12.554611 -4.5516267 14.714217 6.679767 9.516856 26.722078 -2.5538406 -4.0963683 14.978001 4.397112 -23.982742 21.90935 -17.55552 -5.7188883 22.11374 -8.541769 -4.968381 -8.153026 31.080942 19.954645 26.316349 6.8352265 21.477146 4.1581607 2.2977486 -22.802443 1.7778693 12.160773 11.715206 9.301771	N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-) is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate base of a N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.
12304904	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Sophorose is a glycosylglucose that is D-glucopyranose attached to a beta-D-glucopyranosyl unit at position 2 via a glycosidic linkage. It has a role as a plant metabolite.
448752	-0.668366 2.120439 0.9664297 -2.4281414 1.8698671 -2.8864315 -3.6704702 2.5184762 -3.1407547 2.2247994 2.6466355 -2.091295 0.6093407 1.540433 1.0856594 -2.0522544 -0.6387644 1.4705895 -2.5722117 0.56491435 -3.248833 -0.13676175 -1.4208814 -3.9373338 0.4594625 1.0040598 -0.41403317 2.7047484 -1.5120784 -1.6653274 -1.1948401 -2.0686598 0.095134616 0.20142353 0.2427092 1.960639 1.1085826 2.2132034 -0.008658171 0.5346426 -1.8974968 -2.1415808 1.3391778 -1.4374812 -2.847057 -0.923882 3.135377 -0.568019 -1.2088261 1.9785718 3.8695996 0.38599157 2.060955 1.321487 -1.3134032 -2.1627321 -0.27812707 -2.6356423 -2.3834977 0.30917954 -0.10016451 -0.7158147 0.18924324 1.9151824 1.0208106 1.7003748 -1.9841383 -1.0548301 0.41481423 0.4977362 -0.83879995 1.6239468 -1.2505752 0.87157536 -0.83333987 -0.3084097 -1.1295959 2.5969992 0.85602057 3.2010386 0.25479493 -1.3065857 1.404788 0.52999496 -1.4838561 -0.84099346 2.9173117 -0.62728864 3.2093308 0.44344962 0.41597807 -1.0751911 0.40509477 -0.45956355 -0.68241566 -0.3790326 -0.8651422 0.48868307 -2.5298982 -0.035601407 -0.8390425 0.55937856 -1.7681056 -1.703708 0.64978385 1.0352699 1.7321055 -2.552675 1.8436806 0.72053933 -1.1399587 -2.39146 -3.0420556 -0.49390325 3.1703115 -1.7573671 2.402583 -0.005328797 0.94714355 2.2610981 2.1328638 0.108224824 -3.7030852 -0.68331367 3.4547105 -4.7634645 1.5849156 3.038921 1.6431636 -0.00048655272 3.713999 -0.02476155 -2.1227708 0.7445953 1.9910455 1.1871369 -0.5717325 -2.029838 1.8767171 1.0334952 -1.8402476 0.6583024 1.1536866 2.4621878 5.0112686 -3.4818206 0.25600618 1.739339 -3.6937985 1.917449 4.852484 -2.0036786 -5.3840227 0.008500718 -1.1662874 0.7971406 1.903007 0.88048583 2.3706772 -2.7049139 -1.5147023 0.24410339 -1.8179785 -2.2482526 3.080408 -0.85652137 3.9100087 1.7434404 -1.903117 0.65391415 0.7369602 0.47179878 1.9085497 -0.52330405 1.7112693 -2.6083975 3.5995748 -0.39273876 -4.5595236 -3.1107218 4.5459847 0.67367244 -2.2186906 -0.67966384 2.5065694 0.7882619 -2.7657032 1.1570957 -0.01858151 1.2404401 3.7216523 1.4273969 -1.7571025 -1.5083247 -3.431334 -0.2655866 0.1999718 1.8008274 1.2252576 0.45814008 -1.8478448 -3.8320322 0.9618399 1.4652843 -0.11390734 -0.8016812 0.57549256 -0.43682116 2.3138478 1.833034 -1.2993836 2.775736 1.2635446 -0.9134963 0.810377 -0.38632512 -2.725988 0.79390293 1.1438231 -2.222644 0.85231745 -2.494778 -2.4770525 -0.49568838 -4.5888066 0.36063468 1.8080784 -0.99486184 -1.276845 -0.47757348 -0.2372667 3.5433555 0.4267449 -0.6102869 -0.3390541 -0.3299086 0.65212727 0.062295362 1.0502073 1.2970093 0.4438902 -1.5186828 -0.74032897 -0.41358188 0.21438569 -1.5284917 0.35900524 -0.020132674 -3.0468574 2.5169659 1.2336473 2.4986272 1.5190215 -0.46678257 -1.0257977 -0.6774998 1.950508 -4.0130396 0.045664437 -2.763924 0.023500517 -0.7262595 -2.2202168 0.42344958 -1.2317643 -0.844356 -0.8804039 -0.094141915 1.8748271 2.5490117 -0.47846302 -0.26172405 0.90229726 2.5703228 4.647865 -1.4445367 1.1059542 1.594461 -0.32254 -0.549402 -2.1486416 -4.0738688 -3.6664324 1.8389995 3.2965822 -0.6524869 2.3128014 -0.28492 2.8119671 0.22833687 2.020364 1.1427097 2.4061897 -1.1301954 1.3021638 -2.4511523 0.62928027 -0.4689932 0.63885677 2.215307	3-phenylpropylaminium is a primary ammonium ion that is the conjugate acid of 3-phenylpropylamine, obtained from the protonation of the primary amino group. Major microspecies at pH 7.3. It is a conjugate acid of a 3-phenylpropylamine.
136662820	1.6230309 16.246136 -1.816875 -1.4797395 4.720314 -18.444437 -4.265239 11.077797 8.040866 4.5634937 8.23342 -10.710637 -2.3549623 13.566054 4.6974254 -4.27382 5.396709 -1.1286333 -25.245459 11.627252 -10.696551 -11.223447 -13.127368 -6.973253 -9.7659445 -1.088899 -1.6476535 9.745771 -1.4151943 -9.89853 0.80159855 0.65299666 4.7167325 8.331089 13.652815 4.6164207 3.0564475 9.870863 2.1160471 -4.500319 -7.0069447 6.13705 -2.9956062 -6.271432 -9.652761 -1.3304776 6.2156367 0.6700638 0.45121258 6.6677666 14.362767 -3.5532422 6.5915956 7.85284 8.776027 -5.2170873 -2.2778728 -4.0992513 -10.093081 -5.4141846 2.0999618 -2.845853 5.9342365 8.30753 -6.7112484 3.3509603 1.3626764 3.7194943 2.4807937 2.4534698 0.8029064 4.527088 -13.915635 4.0057096 -1.7624404 1.2442898 -13.995892 11.489242 5.921776 8.87182 -3.1210048 -8.417608 1.4101521 5.7981424 -3.3653936 -2.5100543 8.801701 2.2309427 10.323637 -7.3361545 -4.638 -5.029838 3.075774 2.0521047 -4.0723796 -0.06071168 8.68544 -2.7090554 -0.5496587 -1.3128879 2.9569204 1.081148 -13.34059 -1.8691605 5.6416407 -1.8962471 4.683742 -4.3194537 3.4742613 10.17475 -9.199278 -4.117683 -4.997563 -2.6778028 15.025615 -4.7383575 1.538716 2.054302 10.12197 9.150037 10.389635 -1.5284129 -20.339472 -2.085486 11.285056 -13.27983 20.74451 8.073043 -2.2932055 11.4044695 7.4558077 2.953775 -15.67619 14.009154 21.7796 3.0921803 5.842394 -3.9191413 13.7862215 15.352764 1.0285145 -4.579837 0.909502 8.916013 19.785774 -9.253627 -4.731138 17.31388 -15.873626 2.5997446 14.565948 0.33675465 -23.181997 1.3919945 -3.0251813 3.3970442 16.237772 9.260374 11.856945 -10.779126 -7.4307513 -1.4154322 -18.247673 -3.5915759 6.1166162 -10.0680065 25.963648 8.171775 -9.662453 -5.2103896 4.4222918 2.360498 13.407422 -5.893195 2.6142318 -4.1246605 12.138308 3.6776168 2.567096 3.0298512 -0.13165347 -1.4806993 -4.2546625 -3.282414 10.010444 -3.182773 -2.5682607 -2.221444 0.30209818 -5.60415 13.443885 2.5306695 1.5210775 -2.6661196 -5.878133 3.5659764 2.6425576 -4.8467 -4.3256726 -1.3491693 -2.8161886 -10.636 8.474994 11.508099 4.7638164 5.1858416 2.2287412 -4.2669835 10.045252 10.129823 2.7659113 6.282762 -0.8691156 6.55147 2.224874 8.319377 -0.31859416 6.795745 4.0343833 -4.0580893 -2.5906591 -15.751158 -7.565051 2.075851 -9.512823 -8.24371 -0.62386465 -4.267098 4.7688813 -4.8718667 -0.9463327 10.511319 -0.84585667 -0.22952603 -4.299914 0.69235516 8.546479 -2.193212 -1.40385 -3.2224917 2.0236106 -6.1117935 -4.4138355 -1.7349544 5.5368667 -3.5954883 2.1991577 -4.9399295 -1.9551191 -0.5875759 7.0709157 6.3633256 4.9872966 0.66602 -1.9485891 7.6133666 -0.10006494 -15.824484 -2.5922391 -3.1133864 -4.4039106 -4.607141 -5.170559 2.2657778 -1.6587232 -3.5616436 2.1301801 2.6797187 2.645917 0.97029084 3.5081234 3.9430482 6.9141088 -0.86995596 16.644554 1.1486069 3.4061694 -6.610083 0.7047813 2.0858207 -0.40973544 -10.482556 -5.530237 4.0389824 6.193168 -10.144055 2.0838234 -5.897673 5.1755486 -5.558708 4.5466437 -4.2987385 12.278874 -5.644091 2.0358756 -9.207252 -3.571142 2.4115713 1.0247973 6.4954553	2'-MANT-GDP is a purine ribonucleoside 5'-diphosphate that is GDP substituted at position 2' by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a N-methylanthranilic acid and a GDP.
6432404	3.9686332 4.7189493 -3.3800356 -1.0654045 -2.806873 -1.1151907 -5.203639 -1.2622483 -1.351829 4.4792104 1.6443434 -3.547512 0.44338268 10.373442 0.38806602 0.69767 5.316933 -2.3337753 -4.1122484 4.9956822 -5.1699038 -3.292718 -5.7555 -1.6501677 -4.310396 1.2969624 -0.11038983 9.237232 0.67967975 -1.5949036 1.7356489 -0.4013042 -2.0831132 3.3493702 7.116686 -1.0893506 0.014018372 1.7377526 -3.6507244 0.12723385 -2.6425376 0.31523824 6.0325813 -1.0505593 -0.31022426 -5.457093 2.489082 -2.498543 -0.3838141 3.6349308 4.7769046 -2.0230403 2.0821202 0.5371444 1.629132 3.0916266 0.6264613 2.4526198 -0.8208791 0.7120582 1.1189911 -4.076747 -2.0037913 5.990668 -0.15832739 0.37577018 1.4196545 3.8108377 1.2155287 -2.320859 -0.86308706 3.6956928 -2.4560223 -3.8653393 2.2326207 -3.3048491 -2.5452847 6.7557306 4.7432356 4.579679 -2.0470135 0.2678173 0.849422 5.252697 2.0520556 -4.4571967 2.9702342 -3.7183948 10.024802 -4.3014927 0.19399342 -0.36492503 -2.0928047 1.3236825 -3.106925 3.6633263 -1.4689314 1.9607178 -2.6709156 -0.116907805 2.1707468 -7.01196 -5.057391 0.6453889 3.8554194 0.7551943 -3.2993853 -3.354147 -2.6439378 2.595093 -2.1646743 -1.0246544 0.1330336 0.043010533 3.3119662 -3.862343 0.4402918 -0.4930938 4.3577623 3.294909 0.5611664 1.5286536 -1.8378582 -1.2445049 4.0062594 -6.1754365 5.672477 1.6899354 -1.3707303 3.6880884 4.4944615 0.62241733 -7.8004065 1.0008343 5.2290072 1.4872587 2.7408276 3.4738173 4.8432717 4.0716023 -3.3933344 -0.9279883 -1.7624512 2.6295154 0.5976311 -2.6492813 -1.9423764 2.6005561 -4.0825233 0.33296183 -3.58802 -2.1954195 -6.353904 3.2819586 3.048948 -3.7255504 2.4514408 3.05446 1.4308879 -2.9886253 -2.5195754 1.401392 -3.5033607 -3.2247994 -4.8165374 -0.8816943 2.674077 1.1719168 -0.35778457 -1.6751785 -3.0431504 2.0576103 0.8874342 0.94832635 -1.8311135 -3.451893 -0.6001761 4.846427 -0.7835667 1.5364279 1.9766008 4.161327 -1.3597287 -0.9805125 3.5419776 -2.6958554 -3.23448 1.2305727 1.5480005 3.2900229 4.1293006 3.0253053 1.7124133 -3.3375504 -0.682934 -0.16287187 2.5165281 0.036281407 2.361669 3.0825074 2.600111 -1.6046017 2.982036 3.2266805 1.0208236 1.0139273 1.8005551 -2.2280393 0.82857794 2.950495 1.6316891 -0.23158363 -1.6504683 -1.4712005 0.29870698 2.2598538 0.28688174 -2.356282 -0.2551238 -1.0138729 2.0412407 -3.5091383 -1.722968 0.8090768 -2.786498 -3.1301644 -1.5684044 -0.969065 -2.341415 1.7352359 1.4457488 -0.10896051 4.4616942 -2.3891244 3.2331543 1.1408188 1.7893769 0.6842752 1.074876 -3.8524723 -4.1496263 -1.7761645 -0.9869739 0.8235653 -2.4008305 -1.1411884 0.040696427 1.4815633 -1.2058111 -3.6947515 0.76693577 2.9081497 -0.2286957 2.2969408 0.80064905 2.8766396 3.7103393 -2.5526521 0.393998 1.1899296 -4.020545 2.707922 -4.1101775 -1.9952672 -6.3578 -1.4537903 0.89964736 -1.6771897 1.4204481 2.0421836 -2.2562296 -1.6021671 -3.2462375 2.9345667 2.291064 -4.715667 1.6715459 1.4486089 -0.5096444 -4.5915275 -7.642565 -2.2374094 -1.6792649 2.6167839 0.8690493 -5.386504 -6.3498993 -0.9651942 3.3224583 1.9433633 -1.3323944 -1.0217767 7.0385838 -0.9442153 -2.6063116 -7.4104686 1.2609401 -2.7818255 -2.8687027 4.5775247	(+)-gamma-cadinene is a member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,4aR,8aR enantiomer). It is a cadinene and a member of octahydronaphthalenes. It is an enantiomer of a (-)-gamma-cadinene.
20849086	-1.4997618 8.933565 0.8290722 -4.275874 2.2923045 -14.437418 -4.1550603 6.1196394 4.901591 4.191593 4.0137634 -11.29768 -4.250848 8.22059 4.0109897 -2.5517578 2.1400974 -3.1732821 -17.949804 7.3664713 -8.880948 -8.19298 -10.084438 -6.1751113 -6.9354157 1.1786997 0.2338305 6.1088915 0.03862357 -8.373667 2.5963368 0.16788375 3.222474 5.4812675 9.7045 2.483529 -0.089551136 7.5675807 4.149037 0.90877414 -7.2276835 1.6474445 -2.4783657 -0.34627396 -7.1733375 -0.43778363 2.2281396 3.0440884 -0.16751829 10.170834 7.2447333 -0.6537225 5.1265583 5.1760035 7.784657 -1.3869225 -0.2650449 0.9264277 -3.0103736 -4.288506 0.8947648 -5.4993105 4.789476 3.2107627 -6.6067224 0.7217272 3.3556786 3.1316 0.13746947 0.31620395 0.93021023 2.418129 -7.343056 1.274538 -2.7258067 -0.47644705 -8.334606 6.583704 2.0647757 4.063631 -4.544928 -5.906069 0.1737918 6.348588 2.3041131 -1.946165 4.664621 2.6225014 6.091426 -5.243354 -1.7273475 -3.4093792 1.3551557 0.8885459 -0.89724785 -0.54469615 2.9226272 0.092367545 -3.216945 -1.3974209 1.6688318 -0.12380971 -9.063687 -1.6838459 4.5823674 -1.129077 0.115384445 1.903912 0.37010124 7.1500454 -6.5303264 -0.27840248 -2.6251707 -3.522524 7.984237 -5.4352546 0.5105299 5.275748 8.8492985 8.148182 8.070923 -0.8170264 -12.692997 -2.0760841 7.257938 -8.659415 16.174109 7.8240266 -5.2314725 5.529858 3.903823 2.8138921 -9.818418 10.09544 15.300402 2.1575315 1.0389985 -3.633127 14.970512 8.559092 -1.4703034 -2.218903 4.311403 8.032227 13.994199 -8.621831 -5.653779 11.285062 -11.735481 1.4321464 8.201314 -0.9013726 -13.302161 2.2340884 -1.4649606 1.2343609 12.911011 7.5903506 11.550742 -5.064766 -8.210652 -0.29344705 -9.361981 -4.9207835 2.44982 -8.300547 20.223515 5.2408338 -4.114818 -1.0385222 1.6500723 0.47672442 9.48492 -4.2377353 1.8451172 -1.3045698 7.9049406 3.453872 -1.4937516 -1.1494781 0.23363361 -2.104318 -3.7602997 -1.1939757 8.084844 -1.2244483 -2.3384206 -2.19836 0.65061206 -1.772099 12.427567 1.8290406 0.31677008 -1.5858059 -3.416941 2.6773033 -1.0353625 -2.0046623 1.6408546 -2.0110736 0.56340206 -3.148898 4.1610856 8.841761 0.5021653 1.1572727 2.4245744 -3.6614254 6.3527026 6.461877 2.735051 3.8649297 0.16205731 4.7339945 1.7724032 6.9510665 -1.0655326 2.547117 2.5553286 -3.3817558 -0.36994135 -8.7155075 -5.7904778 4.06521 -7.3665786 -4.303571 -1.6564676 -0.9414366 1.9116921 -1.6381732 -1.5060418 4.3180695 -1.4975541 -1.274868 -0.40908605 1.9461871 7.125979 0.89128184 -3.6414602 -2.378645 0.32973698 -4.7781663 -4.800485 -0.7066827 5.548801 -1.1178542 1.22587 -3.8407369 -4.5621715 -2.8989623 7.4478974 5.36511 1.7088397 1.3305403 -0.5470796 4.0364265 2.5865555 -10.744656 -3.4247673 -2.278886 -3.6199265 -5.8888 -0.015667375 3.3278234 -1.6732038 -1.0610522 3.2612076 2.1803412 3.2769358 -0.5297705 0.3878775 3.181585 4.6646514 3.3022919 13.833976 2.0385513 1.7485136 -3.3185256 -0.5322393 1.6551874 -1.9497437 -2.8037326 2.0223753 0.73421735 6.2657003 -6.295449 -1.6368133 -4.4318204 5.0982885 -2.938048 7.0704775 -1.6551815 9.310821 -5.0853066 0.50614166 -8.240399 -0.5411267 0.327865 3.3078532 2.8775463	Succinyladenosine is an aspartic acid derivative that is L-aspartic acid in which one of the amine hydrogens is substituted by a 9-beta-D-ribofuranosyl-9H-purin-6-yl group. It has a role as a metabolite. It is a member of adenosines, an amino dicarboxylic acid and a L-aspartic acid derivative. It derives from an adenosine and a succinic acid. It is a conjugate acid of a succinyladenosine anion.
126843507	1.8328383 4.0220265 0.36065382 -2.5115771 -2.0350976 -2.9233143 -3.3727322 0.42743838 -3.172807 4.589201 4.429987 -4.0027013 -0.3870378 3.094944 -0.8225561 -1.4819912 3.7881913 1.3327678 -5.282999 2.7676194 -3.4796867 -3.9203265 -3.6008337 -4.710315 -2.7502222 4.044385 1.2806944 8.470662 -0.29883897 -3.8015418 -0.70073175 -3.803855 -0.8137488 3.451652 7.1618156 2.040884 -1.1945179 4.9708376 -1.8366435 3.2594745 -2.6418557 -3.694293 2.046741 -0.375916 -3.4272258 0.5741488 1.1022059 -0.36515734 -1.3919924 3.275468 3.9206548 0.41186804 3.8997717 2.1844332 1.726689 0.07158467 0.5026862 0.019480973 -1.4176354 -1.4706681 0.06912957 -3.4742677 -1.4557778 5.0089803 0.55055535 -1.1072078 2.46087 1.7596446 2.6842017 -4.9894776 0.6940565 1.0154823 -2.0932765 -1.3035386 0.6711849 -1.6205405 -2.5106647 6.07325 1.8985877 1.5363307 -2.1019676 -3.3800514 0.34287107 3.385344 1.7605797 -0.9666161 -0.10983955 0.2811096 5.5360236 -5.388592 0.80582124 1.7973136 2.1681068 -1.061245 -3.3669407 1.2620642 -1.4644508 0.657323 -0.32060698 -1.1890464 1.393564 -2.1006594 -5.2553973 -1.6012926 0.3315949 1.719593 -1.379544 -1.8320403 0.43799525 4.901823 -3.7685428 -1.3062823 -4.094902 -1.5236461 2.685453 -0.90888286 -1.0472244 1.1494123 3.335147 4.6627955 5.8651223 0.6318785 -2.1733973 -1.4222084 3.6782856 -8.76653 6.2619424 5.542497 -2.9451556 5.047152 5.105411 -2.4594188 -4.1707296 1.9140311 5.6982436 1.1802078 4.538016 1.1764543 7.6533904 4.2593184 -1.8368347 -0.7398996 0.6343982 4.643873 4.105853 -4.348739 -1.7262257 5.7029767 -3.3243473 0.13482507 0.5442331 -0.06304379 -6.625168 -1.1715686 -0.9369752 0.17141908 4.5380597 2.4595354 7.014766 -3.1198812 -8.0620165 2.8895817 -3.0075107 -4.1974144 1.3944602 -3.1699083 4.2592735 3.9136424 -3.6549358 1.9288467 -0.51352906 2.9354827 1.4251732 0.71850586 -0.65763265 -0.74123687 2.856663 3.8840039 -1.8247129 -0.7183945 1.000816 1.3492084 -4.3182373 0.58777374 3.6302617 -1.1865002 -0.63330543 0.6965233 1.9531423 2.7809446 2.9225693 5.380175 1.9475284 0.04539168 -1.6566396 3.7947564 3.8588018 2.1680202 1.432237 0.71020913 -1.3065426 -1.0439984 3.1238718 4.289797 2.465562 -0.42148566 1.1774395 -1.0024527 -0.023532763 1.2490761 0.24222006 0.23143983 1.8046894 -4.704586 2.649825 -1.5998034 -1.2600424 -4.3007693 0.4392894 -1.4378957 0.78206885 1.1474872 -3.637233 3.6282277 -5.592435 -1.1778592 -2.1066341 -0.3472053 -3.5316396 -0.83992577 1.8274013 -1.0764316 -0.5209772 -1.187515 0.61398804 0.20816413 5.552788 -1.4532808 -2.615209 -2.275516 -1.2637719 -2.4126022 -2.6868591 -0.4242217 1.1709648 -0.35653085 -0.20995095 1.9448044 -1.8644807 1.7847097 6.7843313 1.4101354 -1.9827901 2.119916 1.405725 -0.5995168 6.2635427 -3.629053 -3.1685512 -2.3577435 0.08085001 -3.9342358 -1.7766372 -0.32874116 -1.3805649 0.2829714 2.4757845 -1.8409355 4.7890086 -1.4143436 -3.0365834 0.012056768 1.0723472 2.3309445 3.2254903 3.865547 0.4503757 -2.01009 -0.35151246 -3.8446958 -5.525337 0.19243161 -1.4919795 -0.62085193 4.014981 -1.5441818 -1.5314175 -2.0953634 5.226797 2.5540822 2.0073612 -1.0935861 5.725084 -0.88873196 0.9598272 -4.3841147 2.249661 -0.96989155 1.8717144 3.6179042	12-hydroxyjasmonates is a hydroxy monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion.
6296	-5.4455886 5.237245 -14.118826 -4.1383686 1.0827417 -24.415232 -19.57239 8.48876 -4.755286 14.21763 25.579351 -29.587414 -1.8623533 24.52007 20.83476 -8.266835 6.818792 -3.9442353 -40.240063 11.161206 -18.434185 -10.571928 4.6039453 -10.5245285 4.93065 -4.4724884 -3.3532705 16.899752 -17.822 -14.827817 -9.767073 -2.3382897 6.181882 17.088238 -3.631113 15.552699 -5.372122 8.255551 2.9525323 -1.0402751 -5.504315 2.4400039 -1.7110714 -6.073797 -3.5394857 -0.12156846 28.583317 -17.254454 -9.061528 16.438921 15.740963 2.8737047 13.288677 14.521736 -2.2938867 7.743838 -22.458824 -7.100707 -15.050392 -7.5624356 8.056802 -3.1640172 -2.933604 -7.269219 -12.24057 3.1859295 6.205613 13.359115 -4.2088966 9.863058 13.948981 -7.131963 -7.8108306 -1.3490802 -11.467041 -11.082115 -18.69172 19.126373 32.894615 29.049202 9.158242 -17.34504 -7.1209135 7.528072 -5.091069 -2.262603 -8.498494 4.8550787 20.712435 -4.1311893 -2.7088716 -14.868521 -14.835717 1.7742828 2.606534 9.937336 20.367376 -7.749421 -13.494993 8.671603 -14.437996 -11.014563 -21.517021 2.9671917 12.803245 -4.2971954 -0.90181565 -15.542368 10.576091 1.15285 -31.876915 4.138765 -3.4910128 -10.235617 19.930138 -0.17896968 9.373666 -2.7227404 -2.712387 26.498758 16.732132 -9.99084 -16.235334 -17.788832 20.875706 -8.218351 17.580074 10.503135 -1.3553257 10.6212 9.843168 -1.5354404 -11.904557 3.857072 11.925723 1.074894 4.789725 -19.972319 5.9117174 18.353174 -15.124652 -8.479935 -3.0997114 3.880472 33.518936 -5.3357735 -12.836868 9.828115 -13.46064 -4.3039694 26.210247 -18.2521 -23.241264 -6.6117897 -6.6324587 3.6325462 13.343425 -0.41029167 -3.287949 -9.202221 0.27885893 -1.6637001 -16.245934 2.2395637 22.792715 -13.6719675 22.523096 8.322824 -9.6845665 -13.128247 7.924757 1.9243486 19.2833 -5.4388185 7.6428633 1.6600237 21.551325 9.612615 -8.015519 -0.4366245 13.2653265 9.189655 -13.987529 -10.83383 7.9409776 4.9097795 -16.56901 12.518445 3.156582 1.7339522 23.5743 5.8784695 6.3761625 4.0886593 -22.405748 -9.864492 9.322696 -3.00993 -6.181412 -11.783646 -1.9675 -36.554012 12.802359 13.024002 3.2986484 8.64298 0.26324835 -5.8718157 23.501833 15.215774 -17.554724 25.627756 0.437038 12.650816 13.658526 3.1380534 1.1649659 11.740477 -9.287627 -10.311716 -2.2011247 -29.24377 -18.148506 -3.8251903 -13.492993 -8.364422 24.547144 -9.597727 12.671562 -12.775227 10.742668 34.71492 1.4412419 0.5376588 -8.799909 2.691829 -3.60822 0.18047947 2.7365656 -5.9128227 7.184282 -22.950233 -11.335955 4.50424 -4.9013724 -2.402064 23.037407 -4.2644744 -6.2224736 8.66859 -1.7905905 19.525753 16.703007 0.77434033 -19.652224 0.40900952 4.895378 -12.022867 8.67525 -16.702871 7.224615 -14.32534 -4.3515415 15.592953 -19.093273 -3.3929048 -5.1934915 11.40078 -1.0261772 20.61909 9.01853 -6.670731 3.711679 37.64226 30.045448 -13.472885 17.406954 13.2908535 10.752896 -4.9265985 -21.896418 -24.016151 -15.250074 19.782259 28.500513 -20.757513 19.759117 -2.2179575 17.57863 1.933011 14.957539 -5.4303136 21.873646 -9.743163 2.7040613 -11.597791 -0.5023804 9.022284 13.357828 7.067473	Trypan blue is an organosulfonate salt that is the tetrasodium salt of 3,3'-[(3,3'-dimethylbiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid). It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is an organosulfonate salt and an organic sodium salt. It contains a trypan blue(4-).
134508	0.5172434 3.420598 -3.6893785 1.4402474 -1.167202 -0.97894275 -1.8916384 -0.50141376 0.16720483 0.15307102 -0.01879181 -2.5521393 -0.5090986 3.0815172 -1.6305187 0.66263705 1.8717673 1.4634315 -3.0131683 1.5991249 -1.7653755 -1.5603237 -1.4389404 -0.815499 -1.6609442 0.59917384 -1.1410025 2.517584 -0.73830134 -1.0203997 -0.2593504 -0.43916345 1.7764205 3.2349632 3.1252782 0.43091628 -1.8140495 -0.3933569 -1.2805825 0.30244935 -0.7824828 0.7073011 0.9894886 -0.33100414 -1.6382004 -1.3125057 0.39020866 0.691797 -0.83522105 0.34471065 1.3205303 -0.6418369 0.42108017 0.9752203 -0.8665971 0.7168066 0.075453356 -0.4620251 -1.0184249 -0.59321254 -0.19912973 0.5221907 -0.29446682 1.335239 -1.4638592 0.22467194 1.4285161 3.5155866 -0.5548045 -0.13341399 0.042576026 2.3786967 -1.0275905 -2.3259199 1.8740697 -2.9941418 -1.4163254 3.5582201 3.1747541 3.284205 -0.5905345 -2.959582 0.18294184 3.6330695 0.7182989 -1.3172415 0.9945159 -0.7512317 4.5167117 -3.0995529 -0.11073519 -0.8993748 -1.4098278 1.0585816 -2.8643045 2.0902314 -0.3877902 -0.66100633 -1.3539635 -0.39220846 0.17523126 -2.4154267 -3.347835 -0.4263757 4.0677915 -0.55232877 -0.11570689 -1.6428055 -1.5442148 3.257917 -1.8819332 -1.3794272 -0.70958966 0.11798085 3.5566168 -1.1235248 1.0663364 -0.88641614 1.945369 2.4016986 0.5061855 -0.9877774 -4.4578543 -1.2557725 2.7738664 -3.0458717 5.1809645 1.2895817 0.17679213 3.1316667 2.854938 -1.211759 -2.95792 1.4821786 5.118224 0.5220142 2.9453065 1.2786342 1.5501728 3.1057315 -0.22619322 -1.5058315 -0.2221994 2.861182 1.8084545 1.0479723 -2.2548902 3.71554 -1.3538499 -0.5762625 0.5298554 0.41842112 -4.0381675 -0.28161243 -0.17302462 -1.2632853 4.2078743 0.35419664 0.9174152 -2.3958318 -1.0543543 0.657314 -4.9754744 -0.23477241 -0.12440062 -2.5284152 3.7805376 1.1511412 -1.0174364 -2.5707808 -1.6024178 0.8043476 2.1665146 -1.5628011 -0.23293361 -1.2703547 -0.2842641 2.2675407 0.18960059 1.7827427 -0.53947103 0.05698955 -1.9489872 -2.0976295 2.1733243 -1.7979021 0.19773181 1.029531 1.965629 -0.34771973 3.0562334 2.2779133 2.3022902 -1.2041584 -2.1288466 1.659407 1.6617824 -0.4184002 -0.41414535 0.0668677 -0.34223527 -2.966058 1.8334601 2.5118864 1.5806298 2.1069038 0.6401543 -1.5798049 0.38796163 1.2811397 1.4230899 1.3841263 1.2145143 0.21819925 2.472417 0.78925955 0.46305895 -1.1032658 -1.7995445 0.12499258 2.3158078 -4.003352 -1.0330503 -0.23290947 -2.393567 -2.7216384 -0.014516085 -2.866566 -1.004148 -0.8795104 -0.95713335 0.5966483 2.021586 0.07637745 -0.061674565 0.71426815 1.6655684 0.24722071 1.6681263 -1.2145627 -0.80575424 -3.7058249 -2.2876005 1.114819 -1.4526268 -1.7414201 1.6063173 1.2768433 0.34226757 -0.30864143 3.2225497 1.1724108 -0.9498437 1.5774502 -1.4250313 2.3994436 2.3857512 -3.0308301 0.79664564 -0.9718591 -1.7612684 -1.1963984 -3.208973 0.4244587 -2.5114448 -1.7451885 0.62288195 0.8370204 1.7762295 1.0449477 0.26157558 -0.42218888 -0.9056736 1.9192153 1.4194773 -1.1971642 0.8398498 -0.6922321 -1.3658845 -2.4721982 -3.4238248 -2.8501358 -0.85595673 1.0188068 1.717304 -3.320582 -2.323151 0.9509158 2.312876 0.108692884 -0.27385688 -2.267037 3.7651842 -0.6623437 0.737034 -2.9059415 1.9662031 -1.4513651 -1.0942748 1.6455481	Pyroglutamine is a dicarboximide that is piperidine-2,6-dione substituted at position 3 by an amino group. It is a dicarboximide, a member of piperidones and a primary amino compound. It derives from a piperidine-2,6-dione. It is a conjugate base of a pyroglutamine(1+).
135885216	3.5342417 4.711127 -4.8934803 -5.542083 -1.9238976 -11.0792675 -11.081424 11.67324 -4.355776 11.662189 21.119051 -19.096132 2.7113383 20.064236 12.663364 -15.245573 10.884563 2.4421895 -22.04947 5.790115 -10.694348 -12.243035 -4.2931814 -11.803076 -3.0991096 1.461987 1.5764656 20.576223 -14.052995 -15.661792 -4.632502 -4.8229065 0.9698312 15.304043 6.029454 12.6265 1.1900095 10.154421 -3.226083 -0.14161001 -2.5314624 -2.1565676 11.33417 -9.293346 -7.3528123 1.5971842 14.148886 -8.306919 -3.0400035 5.8610435 11.703225 -1.0794138 13.003847 12.650895 -4.7724524 7.406068 -10.283964 -3.4000216 -3.9640608 -6.0666733 9.416986 -6.7490716 -5.754306 7.2044683 -4.894194 -1.0195626 4.547451 4.8054476 -1.6431454 0.1770022 6.8864365 -6.732668 -7.190799 -0.9282755 -2.0180702 -7.521277 -10.619902 17.847591 19.727146 18.394014 6.6401706 -4.4218264 -1.5795298 13.007138 -1.1831349 -1.4656698 -5.8807526 -1.9118254 20.368515 -6.589736 -0.9800771 -3.323859 -0.32467306 -0.3850201 1.5152547 9.028084 9.743088 1.7344991 -9.378895 8.074748 -7.111302 -9.377602 -11.680923 5.1891556 -2.0087183 7.161901 -2.56928 -8.975293 6.475898 10.329415 -17.645247 3.7362447 -10.008339 -14.076558 6.132448 1.9605454 0.90696406 0.05001694 1.2196233 26.095818 14.945656 -2.8217545 -4.5048895 -4.360765 13.303419 -19.99191 17.664562 6.4909625 1.8991866 13.578374 11.080847 -8.533373 -11.395836 1.4614022 13.2297125 4.766939 5.274647 -2.1207125 14.736448 16.42791 -14.008992 1.7673348 2.2528446 3.1265986 20.013706 -17.653456 -16.439312 10.780205 -8.738934 -1.8246642 9.183379 -14.504662 -18.349997 1.8808827 -0.2663696 -3.0567138 2.5422316 6.0658846 10.700693 -6.7904983 -1.8451045 5.567667 -11.829376 -3.2465758 8.462284 -1.3161328 15.483349 10.661203 -10.9325075 -3.3063145 9.589695 10.711144 6.2758193 0.55466443 0.19205245 -1.4195395 14.453016 11.007016 -8.718383 0.70606136 8.100166 6.1035433 -14.67647 -7.625662 5.9036236 3.407106 -18.001986 11.940375 -0.40431336 4.4095798 16.653389 10.442739 2.1759791 0.24832283 -0.32452154 -4.892965 9.919669 -3.3291454 3.7018163 0.30208513 0.6572218 -16.313847 7.0874424 9.877147 -2.9216537 5.1232896 1.5834625 -9.403779 11.974761 5.0410643 -5.863239 14.367856 3.3736317 -2.461963 11.560307 -3.3278158 -1.4825048 -1.5496266 -0.86413705 -1.724532 4.1268387 -8.548953 -16.528284 -1.0481709 -12.690472 -6.226776 6.591001 -2.7455835 9.681352 -0.39358515 6.1822653 19.713913 6.8203697 -7.800082 1.1268889 -2.03882 4.0718246 -0.5504647 -4.782245 -11.70476 -1.3640833 -9.100829 -9.916117 1.7710862 -5.3121505 2.1296775 15.65402 0.8949411 -11.552936 1.5930874 6.010369 16.342232 9.730659 -1.8794119 -8.542748 -4.351979 7.8400097 -2.4300215 -2.7496402 -17.325048 4.536517 -8.846562 -9.898098 4.5818133 -8.738891 -1.8672767 5.1594343 2.939725 5.7543187 5.131095 3.8081293 -8.186457 3.1789575 25.569448 13.793433 -2.5973372 2.5341766 14.139581 5.498206 -7.825226 -20.890673 -5.194962 -10.001183 11.325865 17.512905 -5.936778 1.6336751 0.6149422 18.438192 9.3805485 15.742466 3.4612656 18.471777 -4.137347 2.8703196 -13.043329 2.9330862 6.408739 10.446034 9.511568	DY-651(1-) is an anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end. It has a role as a fluorochrome.
91799	-0.83365667 3.5100732 0.3500867 -0.7708041 0.73541903 -4.8007035 -5.21237 0.19217926 -0.825693 2.1868808 6.6976695 -5.1293855 1.5370203 4.6666145 2.5565138 -1.0201626 -0.17841642 0.1176977 -6.301984 3.8774436 -2.0241005 -1.4217118 0.35163766 -3.424913 -2.194603 -1.0673814 -1.9514142 3.8870723 -1.8615632 -2.127528 -0.376529 -1.5246991 2.0789452 1.7564638 0.18348089 2.3983855 -0.4619406 3.39507 1.9260446 0.13978915 -1.1957428 0.07012759 -1.699008 -1.447956 1.2078575 -1.7829669 5.3346825 -4.34759 -1.844842 -0.26212144 5.9030833 -1.8696061 2.3056962 3.085476 0.3147755 -0.45991623 -1.0646789 -1.6086835 -4.2081532 -0.6266506 -0.2980352 -0.532356 -1.6326379 0.69933164 1.1445217 0.8130461 1.6069613 1.0015013 -0.48125595 2.0210674 0.91265976 -1.5393307 -0.1082861 1.808874 -2.5179737 -2.4196103 -3.0262752 3.2293434 6.326589 2.8819625 0.32570386 -4.075227 -2.2271483 0.8464301 0.36039987 -3.1506631 -1.4024783 -0.6579803 4.5447683 1.4471483 -1.4384632 -2.94633 -0.039869905 0.5961283 0.3891164 1.041964 3.524687 -2.2400286 -1.8937588 0.6100979 -0.02364893 -1.0261625 -2.6358278 -0.9581275 -0.9309522 1.0207733 1.4742295 -4.612786 3.15281 1.2889647 -4.4276285 -0.7271943 -1.5899804 -0.7455357 2.901997 -0.5975147 -1.6512996 -0.7904536 0.64084494 2.2149837 3.508413 -1.5602293 -2.6071122 -3.6233594 4.96926 -3.6886592 4.148929 3.0099452 -1.5131353 1.31863 -0.6410136 -2.7431037 -3.5297751 1.0433084 1.4183527 2.413098 0.6588685 -4.880375 2.081286 2.2073352 -0.27247375 -0.1071244 0.20797437 1.6741457 6.784137 -2.8017807 -0.7659336 3.5924356 -2.2123432 0.6234642 3.6314702 -2.596343 -5.069447 -0.47703356 0.73907316 2.4842417 1.9129878 0.14260466 -0.26426744 -0.6351054 -2.081817 0.49595687 -2.2536724 0.7482247 4.6288004 -2.463226 5.3806434 4.145384 -3.1742375 -3.7623887 1.9817488 1.2121601 3.7410426 -3.6323104 4.3003864 -1.4069129 5.984056 1.4561774 -3.5315561 0.1905726 2.1244214 0.52404064 -3.0539558 -3.504053 1.3027916 0.43531057 -5.896463 2.1935983 0.9454174 0.0004698299 3.758123 0.65189445 -0.68881184 -1.3482004 -5.424666 -0.7416906 2.181523 -1.7441612 0.42995667 -0.72457427 -0.7438101 -4.2830424 2.9278452 2.2257326 1.018848 -0.59728277 -0.14978415 -0.7784354 3.6289225 3.5910823 -3.6825118 4.8443623 -0.2122428 1.4048302 2.5637257 -0.27590963 -1.0552987 3.094667 0.21069151 -1.0189538 2.508018 -4.778132 -2.919959 -2.1702232 -2.216772 -1.1323524 7.5072536 -4.34534 1.9679884 -2.764213 0.8033416 7.5556316 1.0684223 -0.6296759 0.065212674 1.0131193 -4.35137 1.5249016 0.6573213 0.1603394 2.3711553 -4.327974 -1.7514619 0.11130212 0.1554097 -1.2367175 4.224045 -0.054411277 -3.5939415 2.7340677 -1.9774679 4.8643336 6.5746994 -0.8176254 -3.892277 -1.3200352 1.7929171 -4.8461933 1.463921 -4.554429 0.43751347 -2.4964228 -1.4243504 1.2252818 -2.9067526 -1.6033543 -1.1273814 2.5839014 1.379158 2.8677282 2.3828242 -1.0255613 2.9721503 7.1934524 7.6576796 -3.3530552 5.1322393 4.100824 2.5769773 -0.48116937 -6.256519 -5.090471 -6.4479394 3.3840556 4.4606495 -1.8928251 2.5840604 -0.47820777 1.6164144 0.027114809 4.3666525 2.5354764 3.921346 -3.1622655 4.494907 -0.8585005 -1.2837832 0.34733415 3.0656607 2.6717215	2-methoxy-4-nitrobenzenediazonium is the aromatic diazonium ion formed from diazotisation of 2-methoxy-4-nitroaniline. The 5-sulfonaphthalene-1-sulfonate salt is the biological stain 'fast red B'
25201685	-0.23537126 11.810211 2.0822783 -1.2196577 0.9075626 -23.609043 2.7245412 7.454426 12.914468 4.9863687 6.0538087 -7.065858 -6.5551453 7.163899 2.012349 -5.767544 3.4762826 -5.1027393 -22.950266 12.497682 -12.359615 -17.51237 -14.619317 -7.072754 -9.685464 1.1579124 2.432991 9.195917 -2.2637274 -10.795116 -0.9075536 -3.7305357 4.2482476 10.420129 16.855448 4.5143685 0.6368458 10.098507 1.4592466 1.1182654 -9.108558 7.6790247 -0.9162644 -4.0323806 -8.639018 0.6608311 3.4685376 3.9173949 -3.0122612 11.371927 16.67704 -4.125392 10.315155 6.9574413 16.47053 -4.4938073 -3.2826242 1.9886948 -8.657673 -3.5433247 6.1498675 -4.948108 4.6857743 5.305699 -7.9686284 4.4862485 6.997435 4.026656 4.798717 -5.5926633 3.8814645 6.7645164 -16.95044 3.0744507 -3.4289532 -5.0923257 -21.305595 9.414126 3.2293663 5.313803 -10.453377 -13.387626 -4.352763 3.198265 2.642542 -4.5572586 11.146366 7.374723 9.986542 -4.366792 -3.590534 -0.06582263 1.8642014 6.878205 -8.759289 -0.031632178 13.312212 -1.2085009 1.7737498 -3.3986547 8.980924 1.4398403 -16.290632 -2.485049 5.045685 -1.1215904 -0.9157256 -5.085226 2.546418 12.890921 -12.419194 -1.5103519 -2.8129253 -0.29610455 17.441673 -5.1046124 -0.8024534 1.8079855 12.629458 8.968279 12.800957 -0.888603 -17.469307 -4.942855 11.186049 -20.022753 23.467306 13.4111595 -5.607261 14.454728 5.1890697 5.809035 -18.792833 18.226328 24.762897 3.523526 9.690119 -1.3531529 21.714638 16.570005 -0.5440264 -4.579134 1.8933235 9.563743 26.106825 -11.797871 -3.194039 22.443995 -13.278114 0.31326747 10.427655 4.343807 -19.312014 -0.016216878 2.0341249 3.9714189 19.40929 11.702077 18.504871 -7.6154184 -17.58614 1.7505919 -17.631954 -4.29784 6.766907 -10.821559 28.313221 9.5746 -18.00769 -1.2145289 9.179214 11.094075 11.163457 -3.6204076 -1.8446002 -4.668459 19.497934 13.250688 3.1001482 -0.088070095 -5.4905434 2.1985598 -10.954141 -0.87763536 3.1358223 -5.0641613 -1.2506999 -4.6917415 3.06695 -2.8610706 12.583576 7.931287 5.5376196 2.9054165 -5.240629 5.907244 5.8485065 -1.7641295 -3.8300784 0.41952634 -7.4960933 -7.910269 7.230494 16.901405 6.433674 4.575228 3.156779 -1.4277971 5.911528 10.599495 2.3459315 -2.195461 -5.3380494 2.182958 -2.5139494 7.725022 -3.121746 1.5186965 7.401835 -2.44746 -2.9689946 -5.489443 -7.4769125 6.311894 -7.5986414 -10.561332 -7.0751667 0.29381675 0.65968853 0.8097485 -1.4355044 7.4833703 -0.30048177 0.13344896 -2.0166876 -0.3079845 11.266726 -3.0482244 -9.505853 -5.8550415 3.3830953 -3.2371707 -4.7032175 -6.2821646 9.227373 -1.6204942 4.5103455 -3.9851856 -3.1573572 -2.4979267 8.748291 6.025157 -0.72014046 4.590496 1.8114009 10.642381 1.4510725 -16.256823 -4.379911 1.3709229 -3.0130358 -5.187236 -0.42174932 -1.5221004 1.2946825 -4.108917 3.400888 5.637451 9.6201105 -3.9668603 1.8005954 2.9538105 8.269013 0.96654797 16.933647 11.268845 1.0587208 -9.957337 3.6897385 7.02402 -0.050740458 -6.3690815 -3.204649 0.7140935 10.180759 -11.211889 -3.5664942 -6.2947016 9.992707 0.74450755 10.215471 -6.355903 18.15615 -7.0292273 3.6426678 -15.6902895 -7.385756 -1.1960758 8.316147 7.1958857	UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate is trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid arising from deprotonation of carboxylic acid and diphosphate functions. It is a conjugate base of an UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid.
72344	-7.0715346 1.677351 -1.1099123 -0.33698782 -1.6971341 -7.9767046 -9.035558 -3.4474125 0.69517666 0.06171879 13.489561 -12.606092 -1.083429 22.387598 9.572539 -0.10401504 6.39192 -0.51926696 -17.286802 11.2291155 -1.6585343 -3.7440426 2.6058965 -5.1917033 -3.01841 -1.9117119 -4.6340494 12.843703 -2.1195483 -1.8710085 5.020687 -2.1936193 6.567749 7.198868 2.5640216 6.6251187 -0.9833648 2.2125328 3.1980853 -4.3167434 1.299698 6.416578 -5.610095 -10.307766 7.114204 -10.390367 9.867639 -10.491272 6.4638352 6.917595 7.840181 -5.4297647 4.890411 6.491218 0.91044474 3.2437053 -5.2490063 -4.8814683 -7.534076 -4.6268716 -5.3957267 -3.5438027 -6.4681416 7.7234993 1.7250385 -6.5339594 2.4573977 1.2122718 2.1616964 6.1870155 2.9126313 -2.3950863 -1.2869517 3.0500774 -2.912086 -2.8631475 -11.841671 16.803055 9.524027 11.412476 -3.4421122 -6.967646 -0.6011826 -0.0664841 3.3980136 -1.3194708 -5.4395843 -6.458665 16.397501 -3.912606 -5.8256955 -6.098845 4.023905 -0.9049678 5.665253 3.599436 4.263126 0.81287956 1.4742206 -1.2282618 0.08319398 -11.055643 -7.5910506 -4.7995086 2.4827147 6.414328 1.6146058 -12.098922 4.2859282 3.1941247 -5.3983207 -2.4837804 -8.41546 -0.7519988 9.483438 -2.776151 1.1016241 -0.797692 3.392708 3.5875256 7.4013925 1.0216552 -2.9255428 -0.52328146 9.971365 -12.119335 9.313846 4.6889963 -10.129449 3.7183223 4.177695 2.3597844 -11.877868 5.355401 13.1457405 6.3116 -0.8084945 -0.80058855 3.9626746 10.369995 -6.3619742 -3.2343788 -6.3973503 4.268142 12.749717 -9.490159 -1.618274 0.63863224 -5.9097905 1.8640429 8.592563 -2.3001027 -17.413702 5.1066 -5.0276256 6.2187653 7.911833 0.40681487 4.50367 -10.393599 -9.212172 1.4838463 -2.9961455 -3.4166057 15.942934 -5.689632 12.053055 11.739218 -5.47616 -2.7529228 5.9745255 4.8296323 5.759107 -2.1530807 3.8748887 -2.6842642 6.4061356 4.7785244 -5.905287 0.27109057 5.0605283 -0.001852408 -7.0561676 -5.0480227 5.3869157 -4.835045 -9.146403 6.209654 2.146726 2.3949459 0.9964595 -3.3408425 2.7453852 -1.2784041 -4.7381644 -1.0952082 2.039467 -6.015191 -0.0849704 -1.640805 3.287377 -4.987637 3.0590732 3.8909786 0.7140639 -0.07473085 -3.670466 -0.30295616 4.4538913 3.7262554 -5.686614 5.5482445 0.27974492 -1.1828034 4.648305 2.945541 -0.589989 9.877249 -0.25907278 -1.9207534 5.56489 -11.123557 -6.2046943 -0.7038422 -8.568699 -3.4535227 12.063666 -3.4464011 2.1987934 -5.6748943 5.409126 13.346762 0.034552872 -5.10398 -1.5773242 0.84652805 -2.481287 0.110495105 -2.2765696 -1.8118963 -0.07115255 -5.8963356 -4.0828595 -2.735382 2.6659553 -1.1348996 6.8894672 -1.3200331 -3.1409252 0.6106727 -3.5851412 4.9928474 10.53666 -1.4086807 -4.4862967 -1.8909655 1.103831 -7.5096684 2.55607 -7.1233006 -2.9378102 -6.5289693 -6.1526604 6.7913594 -6.4169555 0.080015585 -5.0437593 1.3836029 -0.3656125 6.291694 5.163992 -7.2324157 1.7200451 10.877795 13.413113 -2.58312 7.753679 5.7873545 6.1073337 -2.0861976 -14.25858 -8.000796 -13.137494 10.897682 9.032334 -5.0030246 7.5060844 0.7747784 7.4079266 -0.5233945 1.4915128 1.3773919 11.901799 -6.0905523 3.949836 -4.032566 -3.0688612 -1.298572 2.1332695 9.931561	Nobiletin is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 4' respectively. It has a role as a plant metabolite and an antineoplastic agent. It derives from a flavone.
53239711	-0.35213313 11.743305 0.2939424 0.48664087 1.4521599 -19.310505 1.8338686 7.4047527 12.774264 3.5603628 5.1032 -6.5453463 -6.080093 11.772807 2.3450327 -4.5436807 4.63973 -3.048131 -23.785776 11.054375 -11.128057 -16.177633 -12.268609 -4.3764496 -9.863961 0.65322757 0.087779574 9.015188 -2.092058 -9.984037 -0.12796725 -2.6920981 4.132374 8.8741045 16.281527 3.684451 0.8195488 8.286936 -1.4550213 -1.2553028 -7.855061 6.9120574 -1.1338184 -5.405569 -8.032908 -0.541493 3.893012 2.963233 -1.1612066 8.9842825 15.057624 -3.8990319 9.291748 5.0485764 13.399788 -3.9647207 -4.5600643 -0.17625618 -8.548984 -2.6809754 4.7008104 -4.0914617 3.4489508 5.782695 -5.988478 3.0641158 5.886393 5.7481136 4.5219646 -4.992937 2.390406 5.550959 -13.98372 4.261892 -1.0794373 -3.8843715 -17.571718 9.932197 3.5740852 5.5511775 -7.958083 -10.444827 -1.329029 2.128025 0.7301037 -3.2561486 11.672353 4.8902164 10.1517 -6.054651 -3.096135 -0.49975365 2.79384 3.889145 -7.9296455 0.342278 11.541721 -0.1431362 2.789774 -2.7120016 6.933033 1.7097603 -14.694403 -1.6981008 6.4175644 -0.870554 1.2313352 -4.1764817 1.9955356 11.228681 -11.393827 -2.4806833 -2.426151 -1.1671691 15.879953 -3.5142677 -0.81902534 -0.6047869 11.80004 7.5233507 11.339805 -0.8502111 -17.809086 -4.006334 10.242556 -18.49902 21.269096 11.306254 -4.4329486 13.509109 5.239827 4.8879223 -16.407602 15.311818 23.792988 3.586408 10.266556 -0.23884201 16.733912 16.465929 -0.1048892 -4.1156354 0.5022121 7.709468 22.674809 -7.9502234 -3.0948572 19.835314 -13.195575 -0.4422313 10.96243 3.6312962 -20.539919 0.26474434 0.22347848 3.3378248 17.660229 10.421283 15.061888 -7.9260316 -12.628868 2.5999417 -16.78021 -3.3139172 6.271344 -8.850285 25.475418 8.003678 -15.665674 -2.8750486 8.439863 10.648429 9.710473 -4.5987053 -2.3521929 -5.005942 16.090033 9.564402 4.3969545 2.5990112 -6.341347 1.6662986 -9.885298 -1.9976676 3.0395696 -5.7225943 -0.5314135 -3.3600085 2.9617913 -4.314688 9.494771 7.096084 5.0518517 2.066749 -3.576486 5.1359754 4.8053703 -3.3081362 -4.525446 1.1190608 -6.2317004 -8.569054 6.3584948 14.492181 6.967007 5.5691166 1.4495411 -3.2370763 6.0041604 8.854365 3.469719 -1.3618402 -4.2181573 1.7360048 -3.7727618 6.4719553 -0.72922564 3.5073502 6.1688333 -3.4727764 -3.5882356 -8.085465 -5.379237 5.0569286 -6.397977 -10.334044 -6.8096466 -1.7548621 1.5445544 -1.9980841 -0.28208774 6.3048005 2.181225 1.0383687 -3.9300454 -2.0739377 10.719365 -2.7812986 -7.5374184 -5.9157457 1.4009198 -4.5048876 -5.003045 -4.882718 9.141539 -1.0206324 3.945531 -3.8456168 -1.6446168 -3.5206103 8.0808525 5.431575 -0.6177923 4.406902 1.6518029 9.474415 0.9893082 -14.2224245 -4.5022883 2.1269772 -4.2744875 -3.6240141 -2.194521 -1.1478249 0.8899216 -4.3526864 2.8878865 3.3964136 6.5277386 -2.2819686 3.0321393 1.49778 5.3650017 -1.2910918 14.906063 9.864457 1.5618241 -8.50234 3.6154528 5.8275266 -0.24372917 -7.7052407 -4.3875933 2.880157 8.762461 -10.6158 -4.377763 -6.703315 9.410379 1.4809788 4.3548627 -5.312036 16.86436 -6.137094 3.274661 -12.6353855 -5.2507544 -1.020281 4.393467 6.9963965	UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose(2-) is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of both free diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose.
440345	4.6616874 4.9983087 -3.462064 -3.6416512 -4.570734 -5.4429474 -6.2304993 -0.34392405 -0.051890224 8.767312 5.974167 -10.03863 -1.4906229 12.714841 1.857408 0.54182744 7.902379 -2.922207 -8.913709 5.3230567 -9.79488 -9.683673 -9.186101 -3.0873148 -9.594033 3.427512 0.62012947 18.25262 -1.6073438 -7.3771453 2.329246 0.63377714 -4.01116 7.611405 12.990804 1.3826706 -2.5467448 4.0881853 -8.589243 1.9516662 -4.600894 0.026691988 12.265271 -1.4607644 -5.540967 -5.36005 3.9507535 -1.1600046 -0.3781688 6.261021 6.9355483 -3.856208 6.380637 -0.24018283 1.9230402 4.7644978 2.372565 5.0002265 -1.0240617 -1.744216 3.894682 -9.911424 -1.7425319 13.308759 -3.029039 -1.8451154 4.2619953 5.081877 2.9558108 -4.2662363 -5.829141 3.8396149 -7.587746 -2.0059552 3.5364687 -5.4300504 -2.795406 11.818444 4.633921 5.7786036 -4.287545 -0.059920162 -0.31111756 8.515475 3.9581778 -7.240263 5.173981 -5.566393 15.999844 -6.255403 1.9973875 -0.9723507 -2.3289208 0.9133847 -2.9259872 6.6050406 -2.023093 3.6835601 -3.9717324 -1.0234375 0.6896253 -8.533238 -7.713041 1.0870275 4.968789 4.93975 -8.042958 -6.7128167 -5.086607 8.56235 -9.719085 1.0008596 0.17121567 -0.44192904 5.0208964 -5.3720164 -0.6048182 -0.2454915 6.7124763 9.437185 5.211066 4.5311065 -3.9793594 -0.7050457 6.719424 -13.198746 11.601054 6.0678687 -4.5702996 6.924658 8.246152 -0.03348504 -10.435518 1.4599884 8.004824 1.9530578 4.6561904 4.8064556 10.236321 6.9500804 -7.48961 0.8853837 -0.5062419 6.257314 1.4706833 -7.4637775 -5.666567 5.379353 -6.8092976 -0.53654057 -4.4500155 -4.121795 -9.389492 5.061293 4.517738 -5.0891023 5.0381513 4.967231 7.4584503 -4.514569 -6.0538626 3.3007817 -6.328293 -6.220486 -9.975975 -2.2508364 7.5793843 2.810113 -4.6302037 -2.8655803 -1.1887562 6.6485066 -0.14476068 2.71264 -3.9204443 -5.7148733 -0.49460623 9.26131 -5.2001085 -2.0126705 -1.4185097 6.058161 -6.0116024 -0.80950475 6.877082 0.5505768 -3.0798779 2.5548062 3.713327 5.974683 6.7895875 8.545936 4.4170275 -7.027909 2.2410374 0.2739991 6.496173 1.3890032 2.7147899 4.633361 3.286135 0.125676 7.0345764 9.410542 3.517272 4.9361877 4.5015335 -1.5383269 2.354801 4.8403635 1.0862259 -3.0600462 -6.0034947 -7.016644 0.585809 2.635164 0.7668315 -2.3447013 -0.9720756 -0.042718187 4.4755626 -6.014839 -4.540021 0.3174946 -2.352024 -7.7024317 -4.4364953 1.454451 -2.667423 6.7245913 -0.27197674 -0.64851177 3.9013643 -3.3135178 4.776434 2.2672524 4.885425 0.04622166 0.28880233 -8.560903 -8.149978 -0.8507376 -3.1676865 1.6294286 -3.9002428 0.6554784 -0.709595 4.8139024 -3.9903488 -5.6850243 5.006644 1.4766382 -1.9453297 3.6412857 -0.7928095 6.8774185 6.7757335 -4.356927 0.38739747 2.544013 -6.009802 1.6048027 -6.7832594 0.45721716 -3.8667254 -2.113489 3.3616624 -2.065508 6.3208895 -0.4078028 -0.9526162 -4.774924 -4.3958335 7.893216 7.944638 -1.9942288 0.16210556 0.5529637 -0.85122365 -8.243416 -13.100641 -1.9822931 -0.7498443 2.4538932 2.8825247 -6.734396 -11.788798 -1.200894 10.389077 4.78911 4.4164596 0.83632165 12.811263 -0.60214955 -4.7586594 -14.174314 0.98680025 -3.2932634 0.16004059 6.900346	4alpha-methyllathosterone is a cholestanoid that is lathosterone bearing an alpha-methyl substituent at position 4. It derives from a hydride of a 5alpha-cholestane.
53239778	0.552373 17.515955 -0.73315555 -22.698671 -8.557106 -30.881205 -4.4396067 12.573064 5.723463 24.71753 18.057587 -17.35716 3.3892324 17.364635 15.860358 -20.950258 17.629787 -6.938113 -58.748116 -1.4076124 -8.581934 -33.19229 -24.102337 -27.585312 -22.757967 1.1288902 8.732215 48.1541 -11.483403 -24.500221 -2.001451 -3.3288546 8.441993 16.380909 46.12487 11.684731 -5.6962557 25.4553 1.2897507 0.2699808 -0.5662439 -3.707917 -3.3941197 -19.852858 -25.273018 8.551192 0.0943235 10.980004 -4.3920527 33.75524 29.997194 -13.819902 34.391853 22.477285 34.856754 -8.660222 -13.080712 3.5958214 -10.340271 -18.921835 18.69349 -24.496838 4.118838 34.12164 -16.683249 10.199806 13.542343 -4.3339043 22.071922 -10.841975 12.954344 16.189896 -44.318295 12.23207 -8.123722 -4.9422174 -39.361263 19.322462 10.517617 -7.891431 -28.885485 -8.46655 -13.86107 13.40785 10.425531 -2.8863719 15.826983 -2.2864711 26.855186 -10.331952 -6.07652 9.898449 23.599266 6.614774 -6.369392 -5.0046854 27.082222 3.016238 14.269997 -8.102561 22.06718 -1.8001413 -33.793484 -11.347841 -2.7349005 15.66967 -3.8976092 -6.3183203 16.86895 20.568445 -21.364695 12.668432 -24.466808 -5.196598 11.435826 -18.82138 -15.898828 13.226799 27.473589 37.59683 35.801193 7.4362245 5.8214574 6.8762403 12.96825 -63.926357 44.20334 33.626945 -18.908663 33.535362 15.618371 -1.4126365 -39.643948 35.3697 48.267487 -0.7696441 6.08848 4.2814803 63.925014 39.447483 -25.90119 -1.0041531 -1.5890841 22.570225 40.879097 -66.06515 -13.952859 31.041298 -51.280987 7.0503592 -3.0809758 5.2295675 -50.511692 19.782965 10.1782875 1.1293869 36.757668 43.387154 62.854748 -22.0814 -57.010788 13.4474125 -18.955175 -23.146275 15.314778 -6.740412 36.212395 35.588074 -34.172882 6.2781897 22.694414 41.962215 4.7894673 7.49674 -19.800966 -9.753395 45.57999 36.645195 -14.758494 -18.325102 -12.955647 4.5163803 -30.848751 -2.933003 21.55826 2.7769322 -9.034792 -6.319674 5.234522 4.90447 8.73189 41.5964 14.816316 -2.4991858 3.1197672 10.29602 20.542505 2.0491314 6.0436087 14.491832 -5.28777 -1.3624864 20.161045 31.815767 4.4819 -5.1440024 3.5371256 -7.769112 8.974942 13.011154 -14.498119 4.6384535 -8.303256 -27.517506 2.660608 2.568925 6.19244 -1.5234035 28.343338 -10.562614 -4.509405 22.025665 -18.892534 21.668264 -37.065205 2.74083 -21.06567 9.342017 3.836721 12.494475 2.6469417 10.734531 -8.405594 -15.208813 6.683836 4.798892 24.53525 -17.05881 -27.475307 -28.240582 -6.534549 9.347997 -0.49356872 -14.952182 6.7309084 12.400262 2.378957 -7.8473372 -10.700208 17.513565 12.752822 1.3992534 -4.400437 11.022713 12.170745 3.7906005 13.954165 -33.16971 -14.90472 -1.8151535 -12.645259 -31.805244 -8.416563 -2.8627243 6.898148 12.986096 17.291538 14.621042 24.267527 -10.114616 -11.722045 -6.06995 15.169167 6.6350894 19.57825 34.937233 -3.9767368 -8.405389 19.544167 8.777285 -24.12753 18.869656 -15.858494 -4.1111765 27.917913 -14.167069 -9.957205 -12.275358 39.796474 22.290071 27.61335 2.5783172 33.034878 2.288379 4.263846 -32.353733 -0.19430861 8.398962 16.098665 11.006084	Alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate It is a conjugate base of an alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.
2756	-1.6265177 2.9164863 -0.89236176 -1.750703 1.4381348 -0.12364787 -3.5012214 2.4653392 -2.3852398 3.7004066 2.8694081 -4.4299054 4.1575594 1.4826127 2.0843797 -2.962538 1.2926443 -0.64112127 -8.348347 4.437749 -3.2999527 -0.640445 -4.270397 -6.8623023 -3.0253081 3.2569935 1.2921228 4.7876096 -3.359022 -6.709729 -0.9516816 -0.4219958 0.9355283 5.762008 3.9860783 1.877493 -0.89623415 4.927453 2.6197278 0.89870155 -1.4313662 -1.9705812 -1.668298 0.055863015 -4.7678394 -1.8121586 3.8506496 -1.5267735 -1.0551288 2.0034204 4.911871 -0.25947946 2.7500963 3.4999197 2.7120955 -3.3350484 1.9172344 -1.5672102 -1.6561116 -2.6188362 -1.7514074 -2.8535588 2.3992288 4.4801683 -1.7977759 1.5437858 -0.26127246 1.5038295 -2.9976528 2.0066702 0.449134 2.19944 -5.251463 -1.628056 -4.211469 1.0366234 -4.2019067 0.046925485 2.1437266 4.7921653 -1.7919616 -0.94046515 -0.3427606 7.1275797 -0.9138163 -1.1311146 1.6855677 -0.030729353 4.526957 -1.7065349 -3.4940853 -0.095163494 0.22424977 1.9727627 0.33568886 -0.71690834 1.6100793 -2.548021 -0.794399 2.1720772 1.1075763 1.4977 -1.7364643 0.65054435 0.46933076 -1.0954405 3.7319863 -0.46142253 -1.3532197 5.986332 -2.494063 -0.7917902 -4.784525 -2.360912 0.90703285 -2.4471457 1.5945376 1.279925 1.791829 5.626093 2.3897262 -1.6243875 -2.9747806 -0.5409349 3.6869187 -4.2104335 7.903927 1.4698771 1.207764 5.314547 6.334101 -2.3202236 -4.2150598 4.4479675 3.8841858 -0.7835105 -1.244341 -2.7180772 6.8131742 5.515743 -0.65333086 -0.3550643 2.4375327 4.7617965 6.4820786 -5.595466 -3.3004837 5.4707227 -7.4406924 0.9590182 2.2925477 -0.30390927 -4.5203557 1.3406836 -1.1851877 -1.751535 2.6419954 3.4363964 2.850309 -4.570059 -3.5731833 0.4665599 -4.0322623 -1.7705429 4.0999527 -5.691606 5.5137587 5.056979 -1.7290363 -0.25747144 -3.6309662 -0.4760174 3.3165805 -1.4791394 2.6995618 -2.6528826 4.7740493 2.0978715 -3.7192178 -3.5006738 4.412609 -1.0171528 1.4367714 -1.3032721 4.0346904 1.0077485 -4.1648154 1.1193795 1.0386193 1.2418731 8.412276 3.3623538 -2.3018382 -2.1800354 -3.4540005 -0.28039318 -0.82452977 -0.47561532 3.420888 -2.2390037 0.4973392 -5.787581 3.1644344 3.089622 -2.7541263 -0.35690117 0.89623433 -1.2192707 3.6981926 1.9078555 -1.4112014 5.827793 4.2559204 0.60055375 5.5539303 4.0290313 -3.4522135 5.125467 1.0374844 1.2936263 1.6849772 -2.4507883 -2.9449925 -0.8733404 -7.5018806 1.6111051 2.0396514 -3.526888 0.10388927 -0.2592073 -1.7380941 4.926386 -2.5745373 -3.6966403 0.25118703 2.2343976 1.0590392 0.49116272 2.088534 0.71329486 4.8574133 -3.7858596 -0.55418205 -1.2776037 -0.010302186 -1.9483757 4.813949 -2.8707778 -2.898236 2.0678864 3.7874703 2.1050553 4.881312 0.97137964 -3.0249233 1.0114467 4.746837 -7.5295873 0.18450208 -4.1293435 0.5188637 -3.0396333 -5.6011043 -1.5725585 -1.113497 0.30759928 3.523511 3.271938 4.2845283 -0.33562374 -1.8527212 0.15394598 4.602536 7.092966 6.5178843 -5.831696 1.9200319 2.3974862 0.6414577 -3.5369577 -3.0210786 -3.8765724 -4.574036 1.7418596 5.4444613 -0.9908183 0.7165737 0.2630238 2.1464803 -1.2530707 5.6245995 1.4759123 2.5560799 -1.3481414 2.1870968 -4.0873885 0.88026685 3.7467039 2.6945658 1.0536731	Cimetidine is a member of the class of guanidines that consists of guanidine carrying a methyl substituent at position 1, a cyano group at position 2 and a 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl group at position 3. It is a H2-receptor antagonist that inhibits the production of acid in stomach. It has a role as a H2-receptor antagonist, a P450 inhibitor, an anti-ulcer drug, an analgesic and an adjuvant. It is a member of guanidines, a member of imidazoles, an aliphatic sulfide and a nitrile.
94214	-1.3341652 3.249225 2.1375716 -0.07988765 -0.24241231 -8.705336 0.07320753 -1.5467725 5.3608723 1.6396704 -0.29666543 -2.8730762 -4.3265405 5.155481 2.5857933 -0.72800034 2.6208365 -3.4517872 -10.992644 5.606243 -2.034308 -6.026935 -4.176944 -1.9265295 -4.745138 0.69086057 0.2822212 3.0272334 0.871081 -2.4450867 1.3189209 -0.5769953 1.583618 4.647425 7.9812574 0.11233152 -2.4140809 3.9887528 0.9363411 -0.507857 -4.86066 2.2037163 -1.0239186 0.2506293 -0.72005725 -0.5608827 0.07442978 2.2202957 0.20761591 9.223847 2.8705785 -1.9029102 3.8944707 -0.11995566 5.8725963 0.61153233 -1.7295427 3.5641453 -1.8070879 -1.2792839 1.3690997 -3.5514905 0.15875295 2.9888794 -2.2053525 -1.1643472 1.281226 2.1511827 -0.5542448 -3.544135 -0.1111165 2.2869322 -3.45769 1.9897847 0.6767084 -2.8351445 -6.764659 5.5893407 -1.2176973 1.3840185 -3.33316 -3.3085399 -2.2889087 1.0958015 2.0496528 -0.9080312 3.895532 0.15891764 3.5614192 -1.6384801 -0.6182404 -0.09821656 0.3787108 0.99752265 0.21420512 -1.5744565 3.58723 2.4463375 0.54412043 -1.9723709 3.689476 -0.6050929 -5.778342 -0.27484697 3.9255917 2.5843344 0.22475207 0.19343239 0.6331066 1.6266905 -3.0071664 2.093914 1.7994742 -1.5009829 6.614295 -4.2408257 -1.5491526 2.1186585 4.3859973 2.61817 4.2734094 1.318943 -5.1520486 -1.219467 2.1577983 -8.5102825 6.4084163 2.7947204 -5.962999 3.853635 -0.13195972 1.9055344 -5.0073934 6.4828563 9.248037 2.1117964 3.0261197 -0.6343456 6.5619683 6.140825 -4.1067295 0.40059128 1.2340649 0.855967 9.524846 -3.2087536 -3.9941163 6.655889 -5.705455 1.4636887 4.1698546 1.5227588 -4.712909 2.0037262 -0.44187832 3.2262976 7.4434905 4.0329857 8.296943 -2.4079518 -7.8516154 0.7480031 -3.0160577 -0.6667034 2.8489835 -1.3851821 12.540354 3.5418766 -4.443848 0.21314575 4.022261 5.295239 3.4808187 -0.8526396 -1.3008108 0.55297637 5.297194 5.414148 -1.1155307 -0.39434373 -4.5202494 0.91064936 -4.1392803 -0.17726526 0.9488101 -2.3438835 1.5467257 -3.2078524 1.1515055 -0.31716213 2.6368594 2.114088 0.9977462 2.5404537 0.4340817 3.4623888 0.968558 -0.096586555 1.1243756 0.8790165 0.8273907 0.004355386 2.645255 5.886936 2.2759125 -0.38609233 -1.28725 0.78953683 0.37784857 3.9527688 0.8152691 -0.7939192 -3.7853515 -2.0913286 -2.564019 3.1150808 -1.015782 1.3789378 2.3437946 -3.0501378 -0.72142386 -1.5923808 0.20082527 4.277354 -1.3618851 -4.4013567 -3.872777 0.90500194 2.2926154 1.1783838 0.82742727 1.2352723 1.1402346 1.0181706 -1.0716503 0.46841708 4.6519737 -0.10961771 -5.806106 -2.6512372 -2.2115302 -1.1795254 -0.96716356 -0.49057496 3.5823889 1.3951497 0.45825252 -2.6631749 -0.8278791 -1.2671493 1.1988764 1.2807207 -2.556496 2.1980069 3.6193526 4.114866 -0.27050883 -6.173669 -2.9234798 1.6024144 -3.9220479 -2.1743681 0.7389389 0.34939337 0.7975466 -1.8286669 3.0920057 1.5487703 3.4029062 -0.38598636 0.3811521 -0.23326553 0.2094061 0.3564526 6.5930953 6.006843 0.06806883 -2.5967689 2.992536 2.5762608 -0.18443796 -1.2472131 -0.18073335 0.33178398 4.30651 -3.7363775 -2.2192202 -1.8353658 5.0467353 1.5022544 1.4679961 -2.2334535 8.014157 -1.1711295 1.5878133 -6.007131 -1.1363554 -1.6305254 3.3266022 2.6195717	Methyl beta-D-galactoside is a beta-D-galactopyranoside having a methyl substituent at the anomeric position. It is a beta-D-galactoside, a monosaccharide derivative and a methyl D-galactoside.
135494311	-2.7746804 5.22671 -5.871273 1.491725 -3.5591056 -5.149978 -3.7584162 1.6471593 1.3427237 3.2293491 3.9594476 -5.9044814 0.02215736 9.390448 3.3281434 -0.5505688 6.541518 1.1587589 -10.544248 4.981672 -3.3252554 -4.4377427 -3.1644115 -3.7263699 -2.0230787 -0.9789902 -0.37250027 10.003229 -2.136355 -5.912647 -1.1972455 -1.4166447 2.7363462 4.475055 4.4141912 2.3028324 0.85450745 2.6997993 -2.6486642 -0.39389116 -1.3970679 3.8648577 3.8051338 -4.4503508 -1.8990489 -3.6799073 5.1812987 -2.5613396 0.8636662 2.9095483 5.453617 -2.5886025 4.0916414 2.7067332 -0.4730055 0.997217 -3.658594 -3.7176394 -3.7532237 -1.7740585 -0.94519246 0.5950295 -3.0301704 4.6309156 -4.464415 0.16419834 1.3716677 4.8312364 -0.9278983 0.64061743 -1.0675926 4.1046653 -3.7156181 -1.284807 0.9614625 -3.5411413 -6.428016 6.9470596 6.717556 7.906978 0.5371398 -1.8858209 0.110422745 5.1358194 -1.1947341 -2.88976 2.3535454 -4.2899957 7.720895 -6.104611 -0.102467865 -2.6932728 -1.0203229 0.85346717 -2.1486738 3.0609238 0.23737188 0.28795078 -5.305833 -2.503868 -1.0701175 -7.157316 -8.214234 -0.43687484 7.006988 1.5159396 -0.25665516 -5.490685 -3.1593559 5.189683 -2.5607896 -2.6621802 -1.6715368 -4.0230417 7.2830505 -5.5301075 3.4791405 0.81383437 3.7823997 8.238973 1.4496976 0.2449989 -4.3640065 -0.5030548 7.122569 -7.5502706 8.283444 5.0950117 -1.6714982 6.2103987 6.702837 -0.27718014 -8.823178 2.0193496 10.628671 3.5602715 2.2145736 -1.2492671 4.4253798 10.6983795 -4.2070765 -0.85721475 -0.9063163 5.1380143 8.564506 -4.224996 -4.7511325 3.1868262 -5.8149796 1.4373143 4.5884767 -3.326215 -13.595994 1.1980743 -0.2842212 -2.488357 7.227442 0.538702 1.6814246 -7.49774 -4.1422253 2.9092774 -5.346711 -3.3147717 -0.7852123 -6.076023 10.969237 5.025949 -5.982271 -3.9111474 -2.417541 1.7117988 5.0499787 -0.8635247 0.5405569 -3.5810442 0.9184564 4.8381286 -1.965681 2.7468963 4.8950124 -0.58839 -6.503644 -2.5537727 3.7643502 -3.1526387 -7.069915 4.277484 0.15893392 0.49873027 6.9643354 1.9483588 1.4854954 -1.965588 -2.1800063 1.1978924 5.59287 -1.2341379 -0.23937804 1.3065556 3.9313586 -8.430646 3.0665534 4.056185 1.9241841 3.710247 2.5729022 -4.2968593 4.48476 3.3262596 0.16554482 6.260788 1.3656998 -1.8673141 6.490006 2.497497 -0.5097313 1.7461945 -3.1864681 -0.82716495 3.066133 -8.817891 -3.8471859 -1.9504634 -6.6877947 -3.0899165 2.055219 -3.292297 0.93589175 -1.6525133 3.3899884 6.4317255 2.9720805 -1.4470947 -2.2194264 0.24381095 -0.12483041 0.7742664 -1.2729254 -3.9214637 -0.9484417 -7.4076686 -6.529077 0.7894225 -1.9031959 -3.5301995 3.1968381 2.9324086 -3.1603684 -2.0353456 4.7752438 5.6142206 0.58339393 1.5048859 -4.193652 1.5142 5.2093787 -6.883871 1.2088516 -2.9497647 -2.0989652 -3.2379315 -6.8173933 0.9701043 -9.249599 -1.4477475 1.2622589 0.46469367 2.5406957 1.1185341 2.152451 -3.2636638 -0.9178495 11.245609 8.480454 -3.6450486 3.1256511 3.4336536 -1.4506372 -5.497435 -10.759265 -5.9279737 -4.676067 5.31138 3.6016548 -7.1597633 -2.103771 1.0966581 8.730481 2.4062603 2.0459514 -1.3196969 10.675084 -1.8395495 0.22758062 -5.853255 2.7264895 -1.5474449 3.0994682 4.961718	Alpha-cyclopiazonic acid is a member of alpha-cyclopiazonic acids. It is a conjugate acid of an alpha-cyclopiazonate. It is a tautomer of a (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one.
8871	-1.9047606 2.1854792 -0.68325996 0.27669328 0.5046069 -2.8717792 -2.073062 1.3990432 -0.5406909 0.016425416 0.32454008 -0.7197982 0.9145604 2.3415008 0.7930181 -0.55036926 0.28924283 1.2728798 -3.3641856 1.8377572 -1.756638 -0.117017895 -0.10782672 -1.6093966 0.054209054 -1.248038 -1.2195734 1.2108439 -0.7633361 -1.8784148 -1.2190543 -0.7998105 1.3710036 0.57254946 0.39770553 1.8454778 1.5245696 0.48022616 -0.21687849 0.059949797 -0.18978469 1.1518238 0.7263516 -0.92739767 -1.7831097 -1.0808963 2.1818035 -0.22532725 -0.34845468 0.37453014 2.7318501 0.017375842 0.9554863 0.7577502 -1.6439558 -1.6573614 -0.9135963 -2.8484545 -1.9864422 0.37511566 -0.7919815 0.7467148 0.28433114 0.4537995 -0.9394849 1.2366667 -1.1877295 0.7131705 -0.18496975 0.30779305 -0.26378942 2.06573 -0.5025281 -0.07517998 -0.3702548 -0.28300202 -1.5620272 1.3137954 0.90814066 2.8533878 1.439024 -0.9384747 1.3637066 0.85671383 -1.9233747 -0.64359087 1.7960521 -0.8513844 1.5453397 -0.6780819 -0.55022955 -2.1128347 0.034269355 0.827402 -0.13563347 0.560767 -0.97177744 -0.20311093 -2.7278004 -0.9682313 -2.4508803 -0.23766999 -1.6297435 -1.1532412 1.8674461 -0.26028496 1.2455196 -1.9652768 0.09686627 0.90086377 -0.30730402 -3.2933238 -1.519951 -1.0427535 2.6823688 -1.3355898 2.3069687 0.32741544 0.7340574 1.7063732 0.46723604 -0.733061 -2.6215177 -0.88419735 3.0808694 -2.0460703 2.20456 1.5854704 1.4980271 1.0756292 2.5641475 0.010118157 -2.7157347 0.862714 2.9795408 1.4144133 -0.28485864 -2.077366 0.36774582 3.0502198 -0.1970546 -0.24944885 0.54758257 2.175215 4.268273 -1.0549307 -0.119248495 0.6755744 -1.994459 0.58513004 3.2178228 -1.0396905 -5.472387 0.0538074 -0.0474069 -0.45255688 1.521498 -1.1580502 0.79886496 -3.2135873 0.24733448 0.48222253 -2.2084773 -0.7797079 1.5678582 -1.98292 3.44183 1.019723 -1.1289912 -1.2193245 -0.7590625 -0.81414247 2.2834535 -0.99918926 1.7760513 -1.701585 1.2351462 0.0009057373 -1.1507466 0.22391269 2.9837759 -0.66536444 -1.6345441 -0.35035467 2.1238804 -0.9545827 -2.6162903 1.211751 -0.83280945 -0.8682991 3.9243968 -0.40150535 -0.07146587 -1.0326667 -2.128665 -0.012631729 2.0521758 -0.6085695 -1.1432303 -0.8282798 0.30038595 -3.9762998 1.3661103 0.8944703 0.41082305 1.3504353 1.0714493 -1.319451 2.436365 1.4928963 0.102522634 2.7156637 0.8092221 0.81463665 2.603678 0.26187748 -1.2080526 1.2524809 -0.66592884 -1.5102313 0.83455706 -3.4363081 -1.7000268 -1.4301962 -2.8050551 -0.14826882 1.3229338 -1.1825953 0.6113009 -2.0017636 0.056409284 2.8235474 1.3992891 0.1877883 -1.2796714 -1.0177985 -0.7271093 0.024596784 0.46649116 -0.54976356 0.60364276 -2.5384161 -2.0382497 0.110407144 -0.18607806 -1.5559572 1.227258 0.014147604 -1.4944777 1.0368117 1.713258 2.131217 0.87780696 -0.41655147 -1.8219393 0.696579 1.5030885 -2.8310084 0.31383142 -1.3433365 -1.1914183 -0.331424 -2.8731382 0.9684031 -2.913609 -1.0973068 -0.7818035 0.4010273 0.14886847 1.3649688 1.2816036 -0.65307325 0.24929208 3.435154 3.1669354 -1.3142964 2.1639295 1.5275868 -0.7365881 -1.2391586 -1.9880136 -3.0265996 -2.490376 2.377829 1.0799729 -1.6042433 1.0296899 -0.38195035 1.7892796 -0.37240115 0.60633916 0.3722698 2.3544827 -1.3922205 0.6042717 -0.8816495 0.15462597 -0.5011632 0.34215593 1.1699065	Pyridin-2-ol is a monohydroxypyridine that is pyridine substituted by a hydroxy group at position 2. It has a role as a plant metabolite.
443239	-0.6408108 3.1620502 -1.1349733 -1.7745501 -2.350944 -5.3743253 -0.27966362 1.1978679 -1.1055291 0.09206159 1.9431309 -4.384123 0.1244328 -0.5802725 -1.1973472 -0.30390075 -0.7559291 -0.5820985 -5.9309416 3.1037607 -3.0523577 -4.091423 -0.9051793 -3.0241158 -1.7864237 0.8579057 0.6961896 1.0482975 -1.35822 -2.9362438 -0.22013983 -1.4860842 1.0863552 3.2338035 1.6813686 2.8868935 -1.3769953 2.1735168 0.11996755 4.202775 -2.4417698 1.1488794 -1.0147834 -0.9055657 -3.0255845 1.0865301 -0.24890593 1.1635017 -2.3372116 2.366121 2.6957653 1.539171 -0.8137748 1.6379148 2.3090103 0.9422104 0.418183 1.345104 0.29457715 -1.6381087 -0.6424664 -3.033821 2.5465417 3.7652874 -3.094767 2.0962174 3.0234644 1.6659307 -0.56743705 1.2040224 1.8772283 2.9969664 -2.7059858 -0.7010838 -1.8042682 -1.2761153 -2.1400352 0.49628413 0.100053936 3.3358557 -2.9768906 -2.3689537 -0.44022465 2.5215466 1.4332582 -3.3663201 -0.9639733 2.4458175 2.6706624 0.53281915 -0.5979561 -1.5325485 -0.8410003 2.766327 -0.41936085 2.3809485 0.5358068 -0.7697207 -2.816175 -0.08491734 2.386122 -0.04346118 -2.1462843 -2.530175 -0.043912545 -1.9526514 -2.6008413 1.6090181 -1.2911553 0.24110556 -0.38201752 -2.6254482 -1.8840234 0.13616154 0.8232529 -0.9087132 0.8156602 2.4481494 1.5933645 2.2649574 -0.02312608 0.37293392 -3.2858877 -1.1357805 0.12374951 -0.84097695 3.6656995 4.3873296 -1.7617425 -0.8267568 2.8089337 1.6970199 -2.940446 1.6278653 3.954201 -0.37619823 -1.1457292 -0.03350866 6.319881 -0.6217891 -0.68738616 -0.07282242 -0.07873669 2.3074794 5.393962 -5.079443 -2.0443797 2.1773317 -0.4924085 0.701405 0.6910436 -0.6878933 -3.5779245 0.97075033 1.3375666 1.8611155 4.5224586 1.8892028 1.9242758 -0.7148525 -2.904494 0.28247675 -0.33991647 -2.035969 -0.09564756 -2.932259 5.959998 1.4766227 -1.3906083 -0.35690388 -1.059238 2.2943225 2.1048841 0.13251951 -0.9897388 -0.17504407 6.516372 3.6772194 -3.0315201 -4.2553163 1.4315419 -2.3039691 -4.647756 0.8706917 2.710723 1.7822921 -1.4894551 -0.7223524 2.6047478 1.3397893 3.4317513 2.962601 2.3670309 -2.3640516 -0.55061156 1.0685446 2.2322705 1.1385989 0.09968435 -1.9861975 -2.7606196 0.6627054 1.1123235 1.3928967 0.3800298 -0.7309343 1.8265398 0.3890099 2.7920375 1.5830029 2.124589 -0.008272439 -0.3628655 0.9908496 2.3911452 1.0750155 -3.173037 -0.4694925 3.4417713 -0.34324676 -1.2596067 1.1968024 -2.0488183 2.4899983 -5.0339766 -0.007129103 -2.7744386 2.0754712 -2.6238317 2.4089491 0.84337187 3.216629 -2.6460145 -0.5255479 0.8475115 -0.24663426 1.098474 -0.44397092 -1.5021782 -1.4012626 -0.44217572 0.32914507 0.094681844 0.6521667 1.3080597 -2.4842489 -1.4979527 -0.97454774 -2.0766377 0.02409248 3.319257 1.4268116 -1.7821367 2.3520904 -1.1475786 0.396082 1.9705127 -1.9875635 0.9590611 1.4910483 0.07058808 -2.878215 -0.14508812 -0.52577573 0.08657431 0.43334424 3.1879377 -0.0100714415 2.2942452 -2.7576632 -0.2146104 0.1662764 0.29785997 1.9400017 3.558053 1.3047653 -0.75220525 -1.7128475 -1.275365 -1.0698773 -1.8897551 -0.7168491 1.0737896 0.8336933 3.3475013 -1.4734175 0.24096677 0.83746547 1.6560495 0.1191653 4.565213 -2.7960904 2.7139938 -3.2639737 -1.7906094 -3.6153753 -0.82915914 -0.20340489 3.154755 1.4982988	(3S)-3-hydroxy-L-aspartic acid is the (3S)-diastereomer of 3-hydroxy-L-aspartic acid. It has a role as a metabolite. It is a conjugate acid of a (3S)-3-hydroxy-L-aspartate(2-) and a (3S)-3-hydroxy-L-aspartate(1-). It is an enantiomer of a (3R)-3-hydroxy-D-aspartic acid.
9920533	-1.4683558 4.536276 1.7424363 -1.0452933 -1.0119965 -8.307143 -0.19753177 -0.4183859 3.7981682 1.161525 -0.29116422 -2.4524186 -4.2024865 2.7811124 0.9061981 0.16607466 1.6329514 -2.603162 -10.296787 4.4982176 -3.0000095 -6.0647655 -4.3676844 -2.713804 -3.0277286 1.8173932 1.1201769 2.4586926 0.7297499 -2.4876802 1.7512476 -1.9209529 0.574453 3.499118 6.802652 0.7711475 -2.137803 3.8831313 0.0047040433 0.163224 -4.7064843 0.8187869 -0.70632106 -0.1134256 -1.8121326 -0.22087029 -0.5050569 3.2838292 -1.4177761 8.518603 2.6244402 -0.729253 3.4833577 0.038986225 4.444012 0.6047875 -0.43942767 4.5359235 -1.0935875 -1.1636474 1.5441229 -3.6968915 1.6910864 3.453222 -2.0527678 -0.71175957 2.953812 2.005587 -1.0463741 -2.4320974 0.3109183 2.6836581 -2.7395551 0.9976215 -0.023547277 -1.9150015 -5.0369053 4.6263666 0.043624766 1.1126511 -3.6777635 -3.0226028 -1.2627076 1.0718999 2.4169986 -1.4186572 4.479916 1.4801071 4.3301835 -1.0270284 -0.1261785 -1.8048459 -0.72514325 0.6422188 0.12155355 -0.11055726 2.4654045 1.4892707 -0.5614992 -0.9945639 3.764175 -0.45957726 -5.3252254 -1.1640692 4.456518 1.0351119 -1.0145545 3.640083 0.70298207 0.73041344 -2.773945 0.9913391 1.4480045 -1.3708346 5.84363 -3.8458138 -3.056643 2.228505 4.1723905 2.731377 2.760289 1.693897 -5.702202 -1.663818 1.7182162 -6.149483 5.15142 4.4811177 -5.2324934 2.5708168 0.068972655 2.1981277 -4.641433 5.2351007 8.80601 0.61485684 1.5531356 -0.92156947 7.026612 4.3583937 -3.119015 -0.21596485 2.3022645 2.359023 8.257005 -3.526326 -2.756113 5.5962563 -4.485046 0.44272208 3.1433408 1.5610919 -4.610317 1.6407775 0.27479228 2.194269 7.760713 4.0655913 6.7117 -2.3850853 -5.9367075 0.31486875 -2.9606328 -0.8700524 2.1559007 -0.66964006 10.667623 1.3660204 -2.8352714 0.6750989 2.451948 4.08524 3.065849 -1.4563231 -1.6954968 1.4083321 5.9814777 5.7755055 -1.9070368 -0.36245725 -4.31155 -0.5724164 -4.7738996 0.59078467 1.0400933 -1.3250605 2.214869 -2.3879051 2.2526162 0.47243005 2.9426856 2.8371143 0.70772326 2.5165083 0.60650456 3.3627117 1.9875009 1.3241893 0.93065685 0.20689484 1.0981082 0.23123577 2.69243 4.6752667 2.7550602 -0.5693778 -0.7643998 -0.9099324 0.16428977 2.4507947 2.4124012 -0.07324671 -2.8269725 -0.55551827 -2.0037298 3.0642004 -1.0240364 0.7036949 2.674057 -2.802864 -0.36472234 -0.8662797 0.1043109 5.162911 -2.9898527 -4.1027093 -3.1883543 1.657451 0.7207023 1.508043 0.62409437 1.150813 1.0272378 1.0767754 0.022356018 -0.97544193 4.09167 0.7615112 -5.3317127 -3.0514643 -1.9674243 -1.4985188 -1.1853657 -0.36915296 5.2426434 0.9813769 -0.19894837 -2.3634942 -1.287396 -0.51177055 2.5884676 1.9031546 -2.5554671 3.0663936 3.1922417 2.239868 0.77519673 -5.723323 -2.6297407 2.227031 -2.749876 -2.2977858 1.736783 0.6210656 0.83520883 -1.1931827 3.285364 0.9485434 3.6828551 -0.99123144 0.71261704 0.53814685 -1.6097546 -0.41968575 6.3622155 7.275526 -0.33945405 -2.8479147 2.3304203 2.3351355 0.18821402 -0.368923 1.1979209 0.32530707 4.7536464 -3.132034 -3.6130254 -0.87787 5.1312675 1.7047395 1.3342359 -2.9676528 7.7722316 -1.997687 0.57054716 -6.673342 -1.0752467 -2.1011963 3.375744 2.0567946	Alpha-D-mannofuranose is a D-mannofuranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-L-mannofuranose.
70680360	2.9057593 7.451936 2.9682539 -13.976575 1.4882379 -9.465555 -4.7038026 8.456793 -9.684183 5.0902057 9.582382 -14.186998 0.98876286 -4.0717864 -2.4496033 -6.123214 -2.6645088 7.108838 -15.994274 -0.046782397 -10.424958 -6.860958 -1.2169096 -20.572874 -4.80145 11.998825 2.7211134 13.954776 -9.178428 -8.767818 3.3326213 -8.994428 -2.7475703 9.973249 12.807181 10.327185 -8.317079 20.349615 -5.270292 11.436956 -2.6299493 -15.316424 -1.4014976 -3.3001888 -16.60664 -0.81548643 -3.9560702 6.224017 -1.5218036 12.209481 11.29619 6.408449 9.745334 8.476667 7.588914 -11.081997 3.6252613 -0.2314383 0.8466795 -6.811706 -3.2282627 -17.993738 4.4462013 20.119987 8.16037 1.3195477 1.169919 -0.89039904 3.8573601 -4.5308447 -0.6873151 -0.7633999 -8.609391 7.881442 -4.699088 0.7766715 -3.3034098 9.336498 2.4725094 3.874061 -12.111091 -1.8384087 0.6569061 12.376786 4.2870474 -2.1268444 5.270499 4.429668 20.808908 -9.086736 3.3932686 8.808035 7.907135 -2.1695366 1.4046108 0.50978863 0.5814778 1.8841344 5.7423735 12.427948 8.759729 7.058614 -8.124961 -1.7411484 -11.609905 7.002362 0.03618656 4.791753 5.488306 13.8724165 -9.158581 6.297615 -13.832172 -3.387734 2.186579 -2.8054595 -4.2326407 7.943353 9.197074 16.726988 18.099398 7.343672 -10.24655 0.9637359 6.702978 -23.611866 12.508772 18.909174 0.3959953 9.091395 19.421534 -10.295263 -7.019801 6.873703 10.613754 -6.1385875 5.8729734 3.9287398 22.806448 -1.6055039 -10.941807 1.5671465 2.3079994 9.364146 17.653193 -25.396 -8.385232 16.856209 -14.111108 1.0890003 4.2277317 -1.8406122 -12.181001 6.5622993 -7.849626 3.6586027 7.8207183 16.45309 23.089716 -2.0080016 -15.238254 4.0597 -8.457121 -12.993949 11.768729 2.3811686 10.096342 13.670649 -7.051426 10.766724 4.313316 15.738129 -2.6994061 0.9586645 -5.29932 -2.4237535 22.229935 10.703658 -21.60986 -23.204916 2.2272553 2.3779101 -8.28761 3.692402 12.11909 8.026892 -3.2679093 1.157954 8.924792 16.132065 5.236136 20.365185 -5.0037394 -2.946504 -0.03128925 2.2288566 2.2939227 11.201801 9.082856 2.2394283 -8.44162 -1.0656791 5.6883464 6.1832643 3.1859884 -12.334977 1.4744747 -0.2613275 1.6609838 0.28346843 -4.9915605 -1.9723375 7.111053 -14.191437 -0.46135592 -0.21597975 -10.630263 -2.5764687 13.065889 -6.0325613 -5.350415 9.319871 -7.4617796 7.404338 -28.403183 3.8407893 -8.653211 1.5378174 -11.622851 13.833212 0.24428262 2.972604 -9.607403 -7.337483 3.284174 -1.1761638 16.223959 0.82824147 -7.957929 0.58079886 -2.6631403 -4.7058287 6.237225 -4.928849 7.3719673 6.895492 1.8131585 -4.9121513 -7.4886456 12.569873 10.452141 -0.5567001 -1.3800762 4.975211 2.5048516 -7.0599365 10.562892 -10.114553 -10.955734 -5.414904 3.2961636 -9.1618 -1.8833104 -5.613329 8.930353 0.95853543 3.2427459 -8.507877 12.871264 -6.054723 -7.744827 -7.271837 -0.0036183745 3.6137342 3.1050055 17.864717 -5.2071095 -4.4620175 11.158085 -6.913226 -9.876058 0.7210533 -4.3592105 -1.3170333 15.867691 6.7660923 0.43607062 -0.122377515 11.673772 9.682684 13.926277 4.035016 10.609708 -3.002266 3.812972 -12.670494 6.979469 -0.12500542 6.5754833 7.322546	N-nonadecanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
20840254	1.7265419 7.4997606 -3.7211246 -0.8002906 -4.0165467 -8.167463 -7.890406 -1.2802436 -0.79520077 2.1733387 4.023338 -4.321355 0.91741025 12.656793 0.9583086 -0.4721937 9.550494 1.9862394 -7.1190705 7.3803053 -2.947035 -0.24764715 -2.7914865 -5.92495 -3.3574011 -3.4252484 0.61008906 10.720545 -2.4122248 -1.8718306 -1.3330355 -1.2331353 3.4613976 6.0717373 5.440688 1.004244 1.3461233 2.834359 -2.2715442 -1.7299575 -0.030356035 3.7879798 3.5193336 -3.035325 -0.56360734 -5.2259626 4.6396537 -3.723759 2.0988944 1.3171327 6.402871 -4.228661 2.468659 3.011899 -3.119617 0.50202084 -2.6558306 -4.391307 -5.538578 -1.239931 -1.6010532 1.0865346 -5.2674713 7.1958303 -1.7411356 -0.3231255 -2.1153011 4.6399636 0.6708914 0.70510983 0.25476876 5.915537 -2.7272167 -2.0748894 1.5327275 -4.4106555 -8.810495 10.644997 7.4135737 9.06637 -0.07486305 -3.9430604 -0.86180246 6.5224867 -1.17638 -4.256541 0.013271838 -5.272643 10.153188 -6.531145 -1.4336472 -2.5736237 0.61741567 2.7234912 -3.9886372 4.202319 -2.442345 -0.43642187 -4.131265 -1.1745732 0.3047254 -8.626819 -8.922772 -2.2698543 6.033282 3.45392 0.38314402 -7.310932 -3.417753 4.613153 -1.4015328 -3.5076587 -3.0617566 -2.8889477 9.412024 -7.42977 1.6521813 1.907406 4.878631 5.7681155 1.8718097 -0.28760397 -4.6419926 -1.1289711 9.799875 -10.078064 10.386937 3.4679277 -1.0259066 5.386356 6.421807 -1.3779067 -10.801075 4.483153 12.047965 2.816737 1.6487896 -0.14900708 2.7387927 10.550517 -3.2509465 -1.1620235 -0.13100126 5.436933 7.8807654 -3.1376665 -3.9838638 4.5894585 -5.200558 2.8185139 4.0038724 -1.9455371 -13.852582 2.4631588 -0.4464717 -2.9215343 3.8099413 1.8930156 3.4593596 -8.778287 -7.3659124 2.6969266 -5.543524 -4.1758647 -1.106764 -5.863597 11.009564 6.0349874 -4.8478737 -3.0237284 -3.5774057 2.2260084 6.1165857 0.21373263 1.2473439 -2.493904 1.8150752 4.9517856 -1.9493914 3.6646357 6.161952 0.23111203 -5.966631 -3.0891678 5.059211 -5.4881997 -7.3949714 2.7724488 0.24343789 2.233883 7.6488004 1.8952358 2.4137778 -3.6438944 -4.364986 2.3001883 7.29977 -2.6652188 0.42641667 3.0579944 4.8570695 -6.696378 3.2488441 3.1331189 3.80707 4.3937078 2.4502485 -2.1545062 4.758332 3.5458937 0.18622473 4.7893505 1.1047847 -0.82273614 5.631329 3.411527 0.89826083 -1.1559914 -3.4051282 -0.5844528 4.076454 -7.7678676 -2.6117826 -2.415884 -7.6392474 -2.413814 2.7828565 -5.0089703 -0.27743098 -1.8229015 3.944806 4.5269747 4.1074743 -1.2173759 -0.37108335 1.7140764 -1.1661773 0.3946531 -0.893977 -1.9960054 -0.19570369 -8.338786 -6.0258427 -0.60518754 -3.2768512 -3.1099787 3.1462421 2.8640199 -2.410756 -0.26348907 3.9117377 4.797471 1.3742893 -1.3739269 -1.8149047 1.5778921 5.6445823 -7.139317 1.2990603 -3.728016 -2.3157353 -2.801545 -8.368535 0.21809793 -9.945788 -0.81600857 -0.85936284 0.61444056 3.2072861 2.9708416 1.9710476 -4.677629 1.4152808 11.386868 6.7427187 -3.8178718 2.6221309 2.9433165 -3.3916535 -6.15116 -14.114925 -4.0556383 -7.9175344 4.790879 1.1309302 -5.156644 0.0658907 -0.24442783 7.26171 0.24982569 1.9455969 0.75149715 10.949372 -2.6590004 1.271588 -5.5215583 2.4685585 -1.5058923 1.7306563 6.186222	Vobasine is an indole alkaloid that is vobasan in which the bridgehead methyl group is substituted by a methoxycarbonyl group and an additional oxo substituent is present in the 3-position. It has a role as an antiviral agent. It is an indole alkaloid, a methyl ester, an organic heterotetracyclic compound, an aromatic ketone and a cyclic ketone. It derives from a hydride of a vobasan.
3961	-0.49207 10.419138 -2.0698535 -6.4796896 3.488787 -4.251239 -13.481338 5.391219 -6.2365165 3.965459 8.432859 -9.970166 2.112773 12.656669 3.2595613 -4.858812 3.0602226 3.9574475 -13.070329 4.7180014 -6.632375 -0.6331338 -1.9404267 -10.604965 -2.3844368 0.34099874 -2.4234028 7.4880447 -4.482772 -6.186927 -0.7339412 1.2803543 3.6954231 5.8953757 2.6292894 7.280651 2.9925935 3.7754126 1.5460112 -1.5328025 -2.1674201 -2.1012206 1.0207697 -4.9393234 -4.8102517 -1.876573 10.695313 -5.2435036 -0.0010086596 3.50712 8.051455 1.1482022 5.1685953 6.359362 -1.8960903 -1.0750122 -2.6371746 -7.655072 -7.581719 -1.2065794 -3.0945458 -3.9334974 0.3934982 6.4612923 -0.1624292 1.5259845 -3.1859539 0.32949856 -3.6899781 6.238944 0.8191484 1.59597 -4.0829105 -1.2395647 -3.587047 0.4576108 -3.9595637 9.656171 9.859391 8.958933 1.5213668 -4.421976 5.0347185 2.9675276 -3.6618965 1.2429035 4.758404 -0.20251165 11.799016 -6.280658 -3.260043 -7.2280397 1.0713143 -2.0057077 1.22332 2.7887855 -1.4246095 0.15366752 -4.5013747 3.9720852 -0.97216994 -3.5888684 -8.170708 -3.5932784 4.5333943 1.9425604 3.1581259 -0.30980986 0.38890058 5.452441 -3.412986 -4.5435414 -7.908696 -7.435513 9.281062 -6.5344057 4.5379357 3.6366441 3.789675 9.868513 5.7830977 -2.0958347 -11.176218 -1.0124362 11.242676 -7.4278216 9.788872 6.8559003 2.2837405 3.7248495 8.694124 -0.8290804 -12.224813 4.542557 13.532907 4.574957 -1.0695785 -5.996243 7.919239 8.295777 -4.5936456 -0.60229826 0.05397379 6.1752324 11.589128 -10.064064 -5.7819376 6.400908 -12.043647 3.8912287 12.8956375 -4.829115 -16.373985 2.3857124 -4.1509933 -2.5169194 6.6427574 4.1187577 2.8804889 -10.867976 -0.99164367 -0.17090605 -10.106283 -3.923786 8.282167 -5.8160563 14.75088 4.87881 -0.8965009 -0.2007913 0.14495182 -2.6531727 9.608841 -3.5541866 3.922728 -4.094519 6.915308 -1.3749592 -6.493581 0.035576016 8.331781 -2.4406145 -4.4624863 -2.9944723 8.397572 -0.646939 -6.7740893 6.6661935 -1.5669048 -1.1770716 12.595389 0.30743012 -3.5118306 -3.9240103 -6.324238 -2.7566767 -0.5880458 -1.9814783 1.1145978 -1.3608514 4.766874 -12.854914 1.4945455 3.4505184 0.07782383 3.8914914 -0.24028963 -3.0252867 10.016618 3.1507785 -2.5778592 13.29427 8.930169 5.8421154 7.530901 4.1389313 -1.7294567 5.794727 -1.7351074 -3.4566243 2.1437035 -17.157673 -8.525124 -2.2906613 -12.827866 0.61159664 10.238794 -10.42186 3.662441 -6.1666017 -1.0140308 9.216192 3.1999133 -4.9827566 -1.6951749 1.4650356 1.1654774 1.8625445 3.8046675 2.4210072 1.0325711 -11.554565 -6.035811 0.054806188 0.45676762 -3.6050267 8.685708 1.0885346 -5.0467873 3.3272138 4.143563 5.5635233 7.8190756 -2.0265317 -4.7355013 -2.3687387 6.6419806 -8.058904 -0.429462 -11.309178 -0.42688257 -3.8416355 -10.020717 5.890373 -7.2809024 -0.75252426 -2.654592 0.94288313 3.012751 6.542829 1.5043104 -0.9179116 2.162163 10.525508 15.592374 -5.540163 4.332419 3.881576 0.15220076 -1.5138216 -7.745887 -10.303489 -4.8813214 8.146102 6.1963754 -2.1313004 5.5829525 -2.5295236 5.9022155 -1.7127339 2.5376754 3.6608548 8.719488 -4.408157 5.341572 -5.2193694 3.6472545 4.261735 -0.18363869 4.860465	Losartan is a biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional trisubstituted imidazol-1-ylmethyl group at the 4'-position It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an endothelin receptor antagonist and an anti-arrhythmia drug. It is a biphenylyltetrazole and a member of imidazoles. It is a conjugate acid of a losartan(1-).
2707	-0.13036554 3.0674334 -0.28485143 -0.022787124 -1.8891056 -0.9159771 -1.4092028 -0.81155276 -1.0932053 0.045926727 3.7722414 -0.37491226 0.17152786 0.46621373 -0.24052596 1.4408501 1.212858 -0.33995733 -5.796825 2.2652342 -3.8856428 -2.2081265 0.17828827 -1.3712276 -3.2531743 0.8922532 -0.95942736 2.9893742 1.324073 -1.1870506 -1.7319558 -0.9343386 2.9059472 3.8894117 1.5167434 2.975001 1.8251276 0.36944735 0.7375339 0.88433534 -2.5210567 -2.9622955 -0.24182694 -2.276262 -1.2130442 0.26812544 2.094594 -2.7124095 -1.9510295 -0.4765539 2.2056127 1.1207889 3.1073759 0.5280973 3.4853919 4.4415646 -1.0694076 0.5790492 -1.8655803 -1.326801 1.5832492 -1.3596821 2.6531894 3.584026 0.11828481 0.80297154 1.8190812 0.2679385 -0.22305019 1.1540521 0.57035184 3.706787 -1.3009855 -0.08252214 -0.9645599 1.0586627 1.1817262 0.592348 2.5494132 1.0542938 0.18359444 -1.090862 1.5850574 -0.37721458 0.092604436 -2.5491414 1.6900504 2.0653398 3.0435407 0.83675325 -0.07173224 -2.4111595 0.416071 0.9650325 -1.5744952 2.94571 -0.21958598 0.84403 -0.7124456 0.8232801 4.4866986 0.6653876 -1.6549239 -1.9447062 0.17221637 -0.69179577 -0.73549134 3.6880138 0.38924608 2.9707289 -1.2275323 -3.128833 -1.0943785 -1.8035649 -1.373694 0.7405387 -1.8656479 0.5074595 -0.21215901 -0.2157207 0.60479486 -2.3633103 -3.1634889 -0.6495242 -0.31944102 -0.72428405 1.89122 1.3746808 -0.6799922 2.0389402 0.8024517 -2.0591235 -4.0226064 2.9264746 2.7945065 0.38936588 0.90012985 -0.8573503 2.6274927 -1.756057 0.6956138 0.47790658 1.0366013 1.2636267 2.230337 -4.1092896 -1.7654097 3.326614 -1.4665594 -0.17193931 0.21012247 -1.086113 -2.1382902 0.8868269 0.78708726 1.0765294 2.990037 0.646788 -1.618403 -0.07872836 0.78215915 -0.027440868 -2.8297343 -0.5446088 -0.9095657 -1.2721808 6.0358057 1.4770825 -1.4710132 -0.34674796 -0.96990067 1.7098861 1.7844515 -2.670465 1.3876035 -2.1446652 3.3134003 -1.2183049 -0.24537824 0.12943807 -0.2768622 0.07738373 -1.5996337 -0.69030833 1.1179181 1.1609192 -2.2929654 1.398906 1.189997 -1.4127028 2.5893106 2.2829306 0.69597393 -1.5815842 0.30112982 1.4805039 2.1499422 -2.6963646 -0.8258019 -0.14714888 0.57896334 -0.6680191 2.6957712 0.28678644 1.9017247 0.08087475 -1.5055174 -0.90561974 1.0317804 -0.51257443 -0.03447795 1.9215248 2.0272608 0.8806525 1.8573864 0.893919 -1.5037768 1.1911266 0.4790641 2.0527132 2.5137682 -3.0064802 0.34330046 0.44115222 -1.6948882 -1.7095355 -0.18204409 -3.6618724 1.8010081 -0.12552233 2.5233374 2.2797623 1.7903737 1.0720779 1.0337836 -0.52363044 0.48907202 0.31343344 -2.139292 1.1914475 0.3347041 -1.708 0.15304343 1.36552 0.021356266 0.054052785 0.28212994 -0.0339678 -3.3368282 -0.49332884 0.91813785 2.363818 2.7406585 1.5783935 -1.5962193 -1.2275091 1.412117 0.25242501 0.8010523 0.40227297 0.45571905 1.3717046 0.23468703 -0.21570423 -0.2561685 -1.497287 1.786607 -0.2587031 2.3876975 -0.5627109 0.6457835 -0.8779134 0.37748575 0.1819375 4.869711 -1.4385071 -0.5088268 0.91135824 -1.6776223 -0.1294798 -2.5193474 -1.3830253 -3.0425549 1.3927858 1.5703932 0.6314889 -1.2624179 -0.7011695 0.047395684 0.16288078 1.3722675 0.8647224 0.9602189 -4.2525744 2.3422875 -0.007990174 -0.14209418 5.041121 1.6585532 -1.1827483	Chloral hydrate is an organochlorine compound that is the hydrate of trichloroacetaldehyde. It has a role as a sedative, a general anaesthetic, a mouse metabolite and a xenobiotic. It is an organochlorine compound, an aldehyde hydrate and an ethanediol.
439781	-1.8358285 3.133338 0.41260087 0.17034547 -0.9458964 -6.883493 0.25601333 0.1315501 4.5547547 1.8476616 -0.4934843 -2.886843 -2.957088 3.8263998 1.0510576 -0.56958944 2.8322618 -2.2105691 -9.375098 3.7187731 -1.8499477 -6.0431333 -3.4608784 -1.7719362 -3.3319116 0.865178 1.2248547 3.079684 0.65649027 -2.0755773 1.2437606 -1.6231325 2.1385126 3.672303 6.148109 0.81984794 -1.4668089 2.442894 0.27730796 0.31026468 -4.1414533 1.450437 -0.1327841 -0.032032132 -1.2631323 -0.79553074 0.57656646 2.331111 -0.32209915 7.2444305 2.9523256 -0.697665 3.971288 0.4518625 4.0560894 0.3586009 -2.025833 2.4280984 -0.78430307 -0.6656407 1.4979423 -2.7558632 -0.20590821 1.8237673 -2.083527 -0.21420155 2.3617454 3.3160536 -0.4847561 -2.7726636 0.0062690377 1.4878988 -2.5920143 1.1918826 0.9698386 -2.6516712 -4.892147 5.4491243 0.09477989 0.97725993 -1.555245 -2.9288127 -0.60459805 0.6126605 1.3954473 -0.8110987 3.6838775 0.15014325 3.7491636 -2.0766416 0.090274245 -0.5024118 -0.29121694 0.8117263 -0.75268066 -1.1078722 3.2530475 2.483307 -0.52626204 -1.7225547 2.6217327 -0.81326574 -5.7719283 -0.1803276 3.9036636 1.2474767 0.02983535 1.5775114 0.64933497 0.8344676 -3.0211225 1.4010087 1.5531224 -1.8950655 5.7445846 -3.5876539 -1.4564608 1.1687878 3.6860628 3.4186978 3.5126073 0.20804454 -5.3299475 -2.1003807 2.107765 -6.196907 5.7666445 3.0078259 -4.3293815 3.546833 0.78248775 2.2326736 -4.0845966 4.3143406 8.723671 2.0850763 3.1089344 -0.7946148 5.3810344 5.3639483 -2.4572165 0.2919029 1.0173309 1.7444856 7.857637 -2.2708707 -3.1746914 5.2267184 -4.8706136 0.17800754 4.3168073 0.49815634 -5.9673586 1.8486797 -0.12260489 1.1710546 7.7085304 2.4067059 5.898291 -2.4523015 -5.8717895 0.88224113 -3.027253 -0.8822771 2.0277216 -1.0312229 10.827744 2.7176154 -4.102759 -1.5373346 2.239823 4.212012 4.0691895 -1.1498722 -1.5781182 -0.30879432 3.7842703 4.297592 -0.3490452 1.2383107 -3.6476214 0.07954371 -4.424556 -0.33989385 0.21801683 -1.9760003 2.1495702 -2.1360495 1.5366914 -0.8628104 2.085716 2.0622842 1.0836244 2.525529 -0.27034736 3.1153555 1.3774049 0.27341288 0.41942805 1.087848 -0.063243024 -1.6514542 1.7813225 5.2228165 1.3490499 0.3988404 -0.7508526 -0.7301408 0.98729414 2.846052 1.7923117 -0.052915514 -1.6352956 -1.879253 -1.8998406 2.666964 -1.0236493 0.53111744 1.731151 -2.779303 -0.49745607 -2.5553086 -1.1747379 3.8576763 -1.2161729 -3.9976017 -2.7901695 0.5345427 1.3276722 0.010695107 1.1153257 0.78998566 2.0010319 1.6032456 -1.7532686 -0.57576185 3.6193442 -0.038291585 -3.687741 -2.0832624 -2.718358 -2.6531343 -2.3392518 -0.09350604 3.4837213 0.62849605 0.15098289 -1.5238446 -1.3916183 -1.5657752 2.7202559 2.0652046 -2.8287008 2.8643272 2.063625 2.8227508 1.0989473 -5.17259 -2.5904431 1.2925541 -2.9741514 -2.6044316 0.43645102 0.23265494 -0.6647646 -1.2639908 2.999318 0.96474886 2.7506437 0.40803084 1.0795244 -0.2628196 -0.105526194 0.94923156 5.363539 5.111707 0.274841 -1.4960926 2.2805982 2.0002089 -1.9139516 -1.3247619 0.19339345 1.2721709 4.2083483 -3.7187412 -2.966463 -1.3968793 5.129455 2.0700374 0.6271887 -2.741695 7.076832 -0.3498059 1.0393031 -6.1400476 0.9946625 -2.1739717 2.3338547 2.5210197	D-galactono-1,5-lactone is a galactonolactone that is the D-enantiomer of galactono-1,5-lactone. It is an aldono-1,5-lactone and a galactonolactone. It derives from a D-galactonic acid.
439577	5.9603906 4.671868 -2.7828135 -4.200847 -5.237948 -7.0666676 -6.9730625 -0.5936047 1.3720546 10.967263 6.961591 -6.8261337 -0.27862188 11.631252 3.7843125 0.77991295 9.102139 -3.688425 -9.6942005 4.6535864 -7.262882 -8.91495 -10.189739 -3.3606083 -10.043198 2.2109725 1.9143192 18.619658 -1.487178 -6.8928413 1.2159166 3.001105 -1.8192625 5.5003724 12.673583 0.7412412 -2.1705737 4.349964 -6.373811 -0.013258003 -3.397707 1.4148008 11.484277 -1.2658683 -1.7712815 -3.5458598 3.860168 -1.9296427 -1.8096021 7.099488 6.754643 -5.176642 7.437817 -0.61435366 3.8259661 5.555332 1.2432579 6.0394163 -1.1745771 -1.8242985 7.686051 -8.627825 -3.1494823 12.096552 -5.081155 -1.6916989 2.861388 3.1103895 3.1187217 -3.5339603 -3.4509172 3.3782182 -7.4119415 -0.505627 4.201907 -5.5572267 -3.5029585 9.290699 4.6245184 2.3093426 -4.3820615 -0.9286692 -1.3573232 8.784097 3.922845 -7.893883 5.461854 -5.800588 13.3849535 -5.531225 3.6596472 -2.0705724 -1.0174206 2.4228742 -2.3234937 5.251341 -1.0589876 1.0780909 -3.4113412 -1.7829044 1.2658439 -9.363354 -9.712012 0.4835887 4.8308597 5.182113 -8.508311 -7.1841826 -4.86761 7.9172487 -9.468445 2.5796192 2.389426 -0.68407947 5.6083784 -7.27302 -1.5064777 0.8455355 6.9540515 10.058275 5.2384634 3.95509 -0.207064 -0.97025126 7.404887 -13.335286 10.829329 6.3670745 -6.541583 9.7565365 5.637168 1.8022709 -11.146793 2.6208239 9.267082 1.5975194 4.845363 5.284047 11.648312 8.984883 -8.288525 1.0248061 0.7277971 6.3934207 1.1980852 -9.867002 -6.0215063 5.0272927 -7.8113985 1.3461891 -5.3975873 -3.7489917 -8.540407 4.5298257 6.437023 -3.2508726 6.1850877 6.5237455 8.769339 -4.2981586 -9.15808 2.6466525 -6.819841 -6.709104 -11.371596 -2.231624 6.826063 3.071018 -5.7233944 -2.1088476 -0.26119053 6.4194045 0.6278262 3.183128 -3.7556016 -3.7695012 1.9018242 11.710732 -3.9685764 0.7079981 -2.8680494 7.4962854 -8.378836 -1.1042784 7.270651 1.0954792 -2.2634585 -0.6367113 3.324103 4.0315533 7.116453 9.310499 6.3779745 -7.142629 2.850266 2.8896034 8.382525 0.609006 3.429359 4.9794183 4.9536448 0.056639403 7.8560553 8.146594 4.7533846 5.6725287 3.3824787 -2.344162 2.062484 5.2897673 -1.3619289 -1.6412355 -6.0363936 -7.847839 2.134952 3.576453 2.860314 -4.152985 -0.6507039 -0.44972956 5.465849 -4.370473 -4.734498 1.2545674 -0.5745875 -6.216079 -5.1624837 1.564549 -0.6379694 7.4592094 -0.5194818 -1.1187567 4.732996 -2.588231 3.8766487 3.2067964 4.1500854 -0.2467316 -1.2090001 -10.3873415 -6.350545 -0.37009075 -2.8705432 1.3507533 -5.8417907 1.5289544 -1.1080183 4.890041 -3.016626 -4.165964 3.2521162 1.6304247 -1.7559634 4.0704045 0.26427603 6.98962 6.4786687 -4.6899023 0.5682968 2.9225926 -7.220494 0.7975522 -6.497659 0.07727502 -5.9285264 -1.8131073 2.9767401 -1.3466814 6.071657 -1.1799763 -3.0373933 -3.194662 -4.8132715 8.057952 7.3275266 -1.6731688 -1.4021895 -1.1092324 -0.19473168 -7.142637 -11.965731 -0.4179852 -0.3128114 0.69295335 2.399931 -8.544052 -12.03666 -1.6892723 11.806253 6.053358 3.8224201 -0.05162726 12.96677 -0.20051691 -4.8571296 -12.469943 1.4148451 -2.2987692 1.7515377 4.778467	Desmosterol is a cholestanoid that is cholesta-5,24-diene substituted by a beta-hydroxy group at position 3. It is an intermediate metabolite obtained during the synthesis of cholesterol. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol, a cholestanoid, a C27-steroid and a 3beta-hydroxy-Delta(5)-steroid.
91828298	10.17671 10.426513 5.6750536 -25.921532 8.080188 -15.814344 -8.270976 22.983305 -20.582865 12.27567 16.729023 -36.18227 1.8098894 -13.192581 -9.758955 -13.544654 -10.860204 20.365871 -28.927769 -4.998567 -23.10285 -14.702919 -2.801445 -50.338337 -8.741411 35.432735 2.3949325 31.193855 -20.830027 -18.02695 4.8954415 -19.019348 -3.2137196 20.223898 23.479723 18.6482 -24.220922 52.029903 -12.623904 28.66351 -10.745349 -36.914948 -0.26208058 -5.207184 -35.707363 -2.0208774 -11.783638 11.9324045 -2.9006848 24.363958 24.634352 12.064997 20.048222 19.91206 18.324062 -27.310965 7.1662555 -4.4456897 3.3829083 -9.259076 -8.801996 -40.603104 2.8515735 46.586903 25.497612 -0.23309311 -3.908152 -3.081696 10.304446 -9.458866 -2.901823 -7.496016 -15.121435 21.861345 -6.784116 -0.6800415 -1.1902051 19.877707 3.5281131 4.528708 -26.749878 -7.3930883 2.15343 25.557987 8.412946 -3.5423543 15.246529 10.929029 43.988964 -21.161594 11.460378 26.260048 20.72593 -6.956068 1.8394172 -2.4516625 2.1608872 -0.9962856 17.449337 29.74125 20.006338 19.01149 -19.430738 -2.100281 -30.465414 20.256956 4.987855 7.557114 13.246039 36.03255 -16.12575 21.879713 -27.885355 -4.035631 8.30448 -6.205868 -1.6109662 13.336463 23.864393 36.783966 41.945095 17.059776 -30.00636 -1.7454331 11.572916 -51.560165 25.447575 38.883118 5.476137 18.882269 44.68877 -27.61306 -14.26689 14.590942 23.570848 -10.202937 21.269186 13.0443735 47.847195 -7.6773577 -26.910173 4.9683623 3.112843 19.655104 38.175694 -51.730576 -18.71037 38.56881 -26.825432 5.417104 10.543871 -0.72928965 -23.390352 8.860481 -19.83387 12.872998 23.32731 36.61297 50.804306 0.9721404 -34.779907 8.620679 -21.647064 -29.80686 25.366999 5.125375 19.381905 34.855625 -15.638272 27.101984 11.61553 31.550694 -7.5053267 2.905356 -10.725842 -5.2717032 46.68827 20.517387 -48.289333 -52.068363 6.096263 6.5837092 -16.695349 5.207473 27.58766 16.299965 -6.4868236 1.9095337 22.743826 36.923805 8.338243 47.14113 -13.980976 -2.900437 -4.751166 6.345537 -0.23525357 27.38719 20.10979 5.80646 -26.92581 -3.3869524 13.801554 12.994755 7.7227507 -33.065147 3.8469958 2.4282463 -0.3990144 1.9504209 -14.145135 -5.7440295 19.670982 -34.51207 0.76890445 -4.4489684 -28.897429 -6.48015 30.10422 -15.556234 -11.808 18.256207 -19.46494 15.874766 -67.81394 6.40791 -19.625275 -0.3596786 -27.019054 31.374884 -1.6554983 6.3694463 -22.937191 -14.559981 3.0692356 0.7497868 41.35193 2.4529598 -12.767279 6.680107 -5.4909525 -14.490307 11.206796 -8.089696 12.318261 13.364491 9.945956 -10.130887 -14.8909645 25.358105 22.507307 -4.261319 -6.2742357 12.446354 3.2617204 -9.128648 20.974634 -30.343811 -27.223171 -14.543171 4.6203585 -21.366898 -1.2410306 -15.205571 19.2561 0.37590772 1.2524222 -28.008503 29.048748 -12.285911 -21.485777 -16.491714 2.9073136 8.318991 3.7952592 38.009205 -14.904469 -18.423292 24.538607 -18.952448 -20.479902 -7.8078413 -12.452126 -11.014759 32.31512 12.3144865 3.4970322 -1.268562 24.647903 21.500301 29.655819 9.164439 21.69329 -0.85700333 10.29929 -29.326256 23.304586 -4.028609 16.81819 21.143917	Keto mycolate is a very long-chain fatty acid anion that is the conjugate base of keto mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a mycolate, a branched-chain fatty acid anion, a very long-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a keto mycolic acid.
5281702	-4.736366 1.4632282 -0.90051425 -2.103093 -0.32505158 -8.59211 -7.021203 1.0980984 0.2708686 1.1978917 10.034964 -10.807454 0.42812324 15.515632 9.427341 -0.4932549 6.379239 0.14284433 -14.135381 7.0252514 -3.1140711 -5.728576 2.4690347 -5.9481525 1.6201495 -0.43894348 -2.52986 9.342241 -3.4340532 -2.223388 0.848248 -1.7101414 5.43421 5.3356695 0.45563635 4.846265 -0.14879543 2.4209015 2.494212 -2.7331471 -0.8761349 2.16788 -3.1252148 -8.921188 4.8773985 -4.388434 9.421723 -6.124072 3.8516252 8.614674 7.098229 -2.007205 3.3557844 4.797005 -0.95602554 3.2648904 -7.1712933 -4.4654284 -4.257945 -2.154313 -4.900088 -4.1222715 -3.5162714 2.7839258 0.6614765 -3.550209 1.8677135 2.4476814 -0.7453634 5.5950494 4.835317 -2.0941725 -0.657969 1.8708918 -3.615102 -4.489627 -9.290131 13.326145 8.921906 8.700401 0.17049383 -5.6310225 -0.31694627 0.37480387 2.3141592 -1.1568531 -2.2784648 -3.917884 12.443022 -4.565217 -2.5444512 -7.301851 0.11092718 -1.0352218 3.862073 1.4138293 2.2269464 1.0399637 -3.533492 0.13624462 -0.437193 -9.383302 -8.217867 -2.646749 4.9704304 2.6507852 -0.095700786 -6.804043 3.1347106 -0.80732745 -5.697233 -1.4727548 -3.1928334 -0.11873129 8.675588 -3.6924648 0.53640145 -2.3371665 3.0842726 7.150987 6.1662235 0.40919763 -4.524899 -2.9648635 8.842975 -8.207862 6.1451793 6.0460176 -7.1382856 2.0039847 2.457518 1.706091 -8.923086 0.44545406 12.061021 6.793188 -1.8361412 -3.2508907 4.258433 9.40968 -4.9514747 -3.584653 -3.2881017 5.3687353 11.343943 -7.3354177 -1.4643412 -0.1877262 -6.4577613 0.95520574 9.514284 -2.9159892 -16.330765 3.5321074 -4.890244 4.841483 6.919878 0.87285805 0.41828665 -9.004469 -4.5714474 0.7045222 -1.8213316 -3.288222 12.688401 -4.619659 11.283827 6.215179 -2.6953652 -4.8422537 1.0990341 3.383056 6.5227575 -3.0475705 2.8231523 -0.9814353 5.162106 2.5277648 -4.668187 3.3673189 4.3663545 -2.181242 -9.440669 -4.131289 4.7082815 -3.4060564 -7.0355706 4.6647863 0.5281646 2.936171 4.0207715 -2.0274243 1.3391404 0.6893612 -7.479832 -0.6115882 3.4877117 -3.647036 -1.6137294 -2.4779544 2.8319523 -7.3302073 2.67924 3.4428961 -1.6003634 -0.7959794 -2.293427 -1.7147515 4.4621186 3.0380883 -2.965612 6.5394573 -0.02999936 -0.76411283 4.41791 1.4125725 -0.7722598 7.027535 -1.1976652 -3.5693853 2.9950895 -9.228139 -5.909046 -2.1860466 -6.2811503 -2.1535149 8.959674 -3.976508 1.3597211 -6.5266147 4.394695 11.060244 2.276275 -3.3963823 -4.334735 0.27348274 -2.4021273 1.6346272 -0.4214702 -2.9687698 0.7472745 -6.5502133 -5.678261 -0.677214 2.3868089 -1.933232 4.56785 -0.9681642 -2.9371376 1.4363078 0.21398991 6.3024955 5.963291 0.82595617 -4.1887107 -1.2199717 2.1486914 -5.9740167 1.677683 -7.38408 -0.37790474 -6.497422 -5.7836833 5.970117 -8.317778 0.17370316 -2.2262514 1.0381732 0.35949808 6.283581 4.5162597 -4.7132983 0.027430288 11.9079075 10.7054 -2.6197612 5.4779806 6.062796 3.472448 -1.5968772 -10.386506 -7.0431333 -7.1353903 7.442594 7.9306636 -5.0181313 4.519678 -0.09163065 8.315216 1.3856972 0.37277895 1.0394825 8.006394 -3.1941776 3.4126983 -3.9946504 1.0281651 -3.3628824 2.460778 5.360061	3',5'-di-O-methyltricetin is the 3',5'-di-O-methyl ether of tricetin. Known commonly as tricin, it is a constituent of rice bran and has been found to potently inhibit colon cancer cell growth. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a metabolite. It is a trihydroxyflavone, a dimethoxyflavone and a member of 3'-methoxyflavones. It derives from a tricetin. It is a conjugate acid of a 3',5'-di-O-methyltricetin(1-).
407912	-4.59889 1.7905991 -8.270097 -3.3440647 -1.6393791 -7.8913503 -7.279167 5.3625536 2.9167504 -5.55372 5.850532 -11.150229 -4.0081563 16.666925 6.296829 2.4926283 11.679371 -0.10388564 -24.087873 6.0371437 -11.01869 -8.387273 2.869621 -9.331866 1.6390054 -1.6602149 -5.793347 14.61753 1.6111668 -1.3460529 -2.3147833 -3.4543748 13.915537 9.211378 3.5582972 8.94008 0.15659311 2.221057 4.3053665 -4.942464 -2.2174878 -7.7666917 -6.6320667 -16.972332 2.1479096 -1.7355239 12.244194 -9.032019 2.8799043 7.877817 7.562371 -0.8622923 10.011046 15.228362 0.75092536 5.8323383 -11.866108 -6.3295794 -7.1727595 -4.537395 -2.7337508 1.5860776 -0.36771947 1.0260575 -1.8235106 2.733567 5.244347 4.9996405 -4.409488 12.162978 7.532267 0.08028947 -2.5119255 -3.3934119 -4.857274 -5.7043095 -1.401335 11.502659 23.812353 12.285057 0.47357535 -9.10387 -2.469482 0.38885325 0.7760345 -4.423379 -1.297412 0.536499 15.006485 -3.549231 1.2703986 -8.069259 -1.3075149 -2.183762 -1.4326153 7.1768746 -1.4871933 0.80969757 -4.6946416 3.6029754 6.482185 -8.225529 -14.872403 -5.5446095 4.927475 1.9810725 1.5522047 1.497335 2.5643203 0.056079343 -7.017359 -3.3980527 -4.1229563 -2.689195 8.564879 -5.0947356 0.803001 0.24435256 8.614261 10.835057 7.674812 -6.826652 -12.219511 -5.3277216 9.611273 -6.904597 9.289955 3.7211819 -7.8308945 5.776616 5.777961 -5.5015526 -19.289364 7.015288 19.428606 10.026887 1.4497765 -8.127138 9.621526 12.907322 -5.0645156 -5.359053 -3.783266 7.4531465 12.184215 -10.229299 -6.03602 8.577471 -12.726331 -4.515026 8.522318 -5.977451 -23.608564 2.0636728 0.13717589 0.021934003 14.925001 -1.1211538 -8.528257 -5.160272 0.06529391 -0.71279114 -8.293117 -4.1678424 8.804632 -9.753537 16.22216 6.7025924 -3.908607 -5.1243963 -1.2105315 4.1686096 15.06401 -12.419605 6.3862824 -5.718492 5.2972045 -5.0443435 -4.3472705 5.271528 6.014031 -0.3524089 -6.0056643 -7.8851485 7.1242943 -2.4012074 -12.654034 8.770666 1.4685885 -0.6197105 10.480329 0.029317498 0.8249083 1.9264253 -14.236888 -3.3112833 4.6297956 -10.18125 -3.4931123 -3.5430014 4.3514547 -14.974947 9.400982 2.7593827 -0.23681694 -0.5175824 -4.338314 -5.3731794 5.386571 0.30214745 -13.111632 16.508085 3.6616352 3.6378202 11.4457855 -1.7690864 -1.5713372 2.7267075 -2.4288511 -0.12690434 6.5582438 -14.217488 -6.9490223 2.0103607 -5.399497 -3.40859 11.127332 -17.081738 10.458758 -11.29548 10.339186 10.68349 7.6981163 1.9128612 -3.030707 -2.0148697 0.26669502 0.8982944 -0.76418024 4.4103436 2.9436429 -17.863754 -7.003135 5.947129 1.2281877 -2.161703 11.300842 3.3597188 -7.8711987 0.98781854 2.677712 7.538875 11.762579 -1.2018833 -8.07759 -2.861686 8.950839 -11.876578 10.201964 -10.404055 -0.35040796 -4.479499 -3.7146342 4.722267 -13.947871 -0.21586758 -0.6873694 2.5488305 3.4195442 4.4908814 11.063506 -8.918395 3.8071618 24.098644 19.265268 -6.9181113 5.3892765 10.294749 -5.0046477 -4.804125 -19.4594 -12.761863 -13.634534 5.466593 4.819239 -6.9313245 3.499498 -3.9030912 6.5427723 -2.7387807 1.5076762 3.3552303 10.670849 -11.692475 8.439507 -5.1458936 7.084188 6.524487 4.6173987 2.6637547	2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein is a xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7' (on the xanthene ring) and chlorine substituents at position 2, 3, 4, and 5 (on the phenyl ring). The disodium salt is the biological stain 'phloxine B'. It has a role as a fluorochrome. It is an organobromine compound, a member of benzoic acids, a tetrachlorobenzene, a member of phenols and a xanthene dye. It derives from a fluorescein. It is a conjugate acid of a 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein(2-).
53481001	3.632604 14.910741 8.036739 -15.100688 5.2529 -25.49182 -4.765369 10.252871 -1.8823135 9.1518955 10.738653 -19.410091 -5.660732 0.03668481 1.4396374 -9.834507 0.90119267 4.6711445 -37.76673 7.5472403 -15.414449 -18.73293 -8.110665 -29.307453 -13.137536 18.063587 3.5506148 19.684158 -10.034876 -14.278678 4.7776656 -10.883493 0.5964551 18.148537 27.666912 11.5063505 -13.96129 34.25453 -3.4239233 13.801963 -13.631162 -16.928764 -2.986126 -2.1443517 -20.886032 -0.061611213 -6.2939606 12.253407 -2.334978 29.833002 18.872828 6.0449066 19.342041 10.465918 21.244246 -13.648486 0.36250585 5.993087 -0.8710925 -8.325454 -1.0079792 -27.395819 3.353758 28.107983 8.281331 0.034661606 1.4012203 0.29726094 4.426211 -11.67717 -0.15915982 -0.3023061 -15.02824 15.22489 -3.8466363 -3.3361669 -14.71442 20.408054 0.47499102 4.7268515 -20.253107 -8.934442 -1.8414853 16.489902 8.171805 -2.255479 14.031281 7.6575003 29.314297 -14.911648 5.2018166 11.519872 10.506625 -1.6816381 1.3382199 -6.159881 8.427018 3.3167782 9.704414 13.194685 18.130672 9.2549925 -20.050842 -1.3819566 -8.0991125 13.895003 2.7603197 6.529022 8.814551 20.288595 -15.294275 15.758448 -11.452633 -6.049971 14.836443 -10.005849 -9.0092325 12.035187 20.536392 25.21406 31.092632 10.663316 -23.069426 -3.110145 13.307041 -44.696854 25.576784 27.262144 -8.2615 18.213175 21.688393 -10.687675 -15.413811 19.912085 30.339092 -2.5262141 13.581469 2.1104324 36.39681 8.390782 -19.717289 2.9295712 6.217196 12.888148 39.093765 -34.45492 -16.841066 33.634487 -26.626104 4.1174803 14.483387 2.299015 -19.499807 9.245532 -11.871327 12.382584 24.587278 28.233322 43.587696 -4.939212 -32.67803 5.9752913 -17.000492 -15.425969 20.792625 1.8226515 33.967445 23.044827 -15.630133 14.196672 13.232315 26.748669 2.713 -2.052657 -7.9185767 -0.15930302 36.617733 19.333818 -27.26364 -27.65043 -6.9673243 5.453322 -17.632908 3.3402712 15.731686 6.475103 -0.307082 -7.002201 13.36722 17.142496 9.992084 28.74407 -4.92568 3.410344 -0.08270487 9.642771 2.4723144 14.379077 12.775785 4.341514 -10.676347 -2.6094828 11.044338 16.578182 8.374183 -16.802523 -1.781548 0.5122654 0.10640006 6.779588 -6.102646 -3.8793263 4.3416724 -21.863708 -4.277969 5.4473524 -15.043422 -3.1157084 20.371733 -13.474721 -8.76739 10.218074 -9.063923 16.149853 -37.64524 -3.3319306 -18.619926 1.7417356 -8.904225 19.255173 -0.1771846 4.972729 -8.024883 -7.026767 -0.1769306 0.30659148 30.66441 0.93690944 -20.196272 -2.9879408 -5.1362977 -9.466356 6.5633206 -7.216187 14.944711 10.752767 4.9151745 -11.998325 -9.717861 14.818061 14.044332 0.90480953 -7.0632043 9.695275 9.541472 -0.19637729 12.302393 -25.923748 -20.05762 -5.629407 -2.2767823 -15.969613 0.63196206 -9.235597 12.894005 -4.49303 8.827866 -8.886846 23.001547 -8.055716 -10.055006 -7.0970583 1.6312095 4.7159557 13.809902 34.717064 -8.79239 -12.621628 20.838821 -3.2291977 -8.675629 -4.1924148 -4.460945 -3.5726042 26.411045 2.2073672 -2.7504113 -4.554678 22.926943 15.02457 19.006313 0.9725482 26.03452 -1.6686251 10.911353 -24.125816 8.980395 -3.6457899 14.90006 12.111014	Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-tetracosanoylsphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
50591	-2.1096802 2.4579484 -1.0949926 -0.05462707 1.7172735 -4.3368726 -2.8089235 0.9319393 -1.9374081 0.3122058 1.9273648 -1.5797986 1.5455681 4.0057845 3.3332927 0.106936544 1.9046252 1.5416228 -4.520725 3.0322309 -1.9779007 -0.9511637 0.86515737 -2.4708464 0.5079472 -1.3622515 -0.7004545 3.3402154 -1.4058279 -1.3660433 -2.064543 -0.7660434 1.7268528 0.46261126 0.1887614 2.0215871 1.4528685 1.5141505 -0.51534724 0.12380868 -0.34906632 0.8935866 0.668581 -1.8178447 -0.45247316 -1.4283607 4.0498104 -0.9913938 0.5117971 2.155055 2.6071107 0.57981145 1.9025902 1.055543 -2.0745625 -1.4943998 -2.5638251 -3.0495563 -2.621068 -0.34065646 -1.7619227 0.46907204 -0.24222033 0.28744495 -1.2189946 1.0302324 -2.095297 0.117095694 -0.9569002 0.9987202 0.11573708 1.7215683 -0.32496223 0.0678705 -0.8853302 -1.0352528 -2.440255 2.6590858 2.3640568 4.543103 2.2046843 -0.4705417 0.52930045 0.600705 -2.134818 -0.38763463 2.0250576 -2.132658 2.7235365 -0.60702354 -0.68302345 -2.4203503 -0.6422862 0.7123215 0.69052374 0.97706497 -1.1579218 0.17836577 -4.695619 -0.6569123 -1.854117 -1.879348 -3.1027284 -1.7465421 3.108858 -0.098271385 1.2437458 -2.9998014 0.3180667 -0.045396477 -0.17793514 -3.709707 -2.1556175 -0.4735658 4.2289724 -3.2576776 2.9257524 0.11788817 0.6769177 3.5785997 1.0906084 -0.28548795 -3.750482 -0.15556006 4.678066 -3.388157 1.569485 2.4184568 0.42941457 1.486101 3.3756638 -0.63082206 -4.1694674 0.26224893 4.0633473 2.380055 -1.6252443 -4.747708 0.46117234 4.400145 -2.3296678 -0.18861641 0.17095509 2.8999822 5.953884 -2.6615813 -0.19492444 -0.06189894 -3.6334174 1.9881723 4.7535057 -1.3329682 -7.7397857 0.9409561 -0.8762799 0.01855214 2.4962363 -0.9001839 0.2385694 -4.8239493 0.13889682 1.0629537 -1.1825303 -2.5228806 2.835471 -2.571765 4.4957623 1.4914519 -0.7800715 -2.418131 -1.9468975 -0.778928 3.1505537 -1.1707071 2.3844426 -1.8202211 0.7079577 -0.34459716 -2.318856 -0.2126647 5.256315 -1.1567032 -2.4382818 -1.0120732 3.0828652 -1.4559233 -4.040756 2.011011 -1.5557511 0.11411861 5.1194167 -0.99873686 -0.18411525 -1.0645828 -3.9363663 0.44088632 3.3575606 -0.9540686 -1.400735 -1.4084036 1.4071009 -6.3945746 2.2080424 0.52751 -0.55870914 0.61626196 0.7374138 -0.69165146 3.5647223 2.1579704 -0.8614695 4.737523 0.19434929 -0.47923756 3.7542195 0.02768641 -1.7407498 1.676856 -1.5542337 -2.3404834 1.0783114 -4.1276703 -1.9447331 -2.2584944 -4.3655615 -0.17848286 2.4365666 -1.6436383 1.5043674 -2.1279843 0.7378897 3.5178223 1.9077406 -0.26904172 -1.8312366 -0.621778 -1.1050724 0.21949881 0.625425 -0.9117408 1.0778706 -2.9345088 -2.3168957 -0.45349765 0.21970862 -1.7836924 0.8320694 0.38188583 -1.3952667 2.4993138 1.0074095 3.404247 0.8037756 -0.27613664 -3.1640763 0.26627827 1.549425 -4.4359226 1.0205435 -2.2745652 -0.49459696 -1.1128232 -3.9329095 1.1959332 -4.0257554 -0.46628338 -0.2807647 0.7300879 0.38994196 1.9882805 1.6483206 -0.92495805 0.016466647 5.4877996 4.8584886 -2.1214254 3.21326 2.6522088 0.17078888 -1.5429718 -2.8411775 -4.4509788 -3.3417044 3.2843432 1.8408849 -3.232021 2.3386953 -0.08260229 2.9484518 -0.76704895 1.0387251 1.1750765 3.398862 -1.2261934 1.1000001 -0.812996 0.8287162 -0.4981618 1.2306476 1.446063	Indoxyl is a member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 3. It is a member of hydroxyindoles and a heteroaryl hydroxy compound.
53477560	3.0003593 22.822195 3.4647481 -22.69527 -8.869867 -41.617683 -3.9337358 13.928295 11.694353 25.929438 17.212505 -20.611841 -0.5267639 20.089043 17.114697 -24.554724 18.073982 -8.817931 -67.62997 4.0448327 -11.154784 -36.21489 -29.004799 -31.424896 -27.491426 2.8712428 9.925621 49.771862 -11.448773 -24.5605 -3.0897777 -3.7090528 10.985359 20.276812 53.78505 10.778937 -7.114219 29.063839 3.156558 1.2089792 -7.1187897 -3.607745 -4.3314257 -18.209091 -25.970537 11.166158 -0.12299067 13.96198 -6.760742 41.200996 33.399033 -14.9723425 37.76572 23.720064 39.97882 -8.457169 -14.333171 5.050196 -12.632784 -19.89117 19.801868 -28.097599 2.4208024 35.88565 -18.189787 8.992227 13.954446 -2.715635 20.846832 -14.707973 14.000498 19.534163 -43.81789 13.448655 -7.938405 -8.104556 -44.76306 24.711298 8.259411 -7.844062 -28.142855 -13.549162 -15.577111 13.038952 11.590527 -1.9848473 20.10691 1.800605 28.211782 -11.765485 -4.5151863 8.217345 21.955837 6.2761564 -6.1067433 -9.326468 30.561705 4.673586 12.550416 -9.315981 25.043571 -1.4507995 -39.907948 -11.523027 0.2073435 17.836397 -2.3578062 -4.5408983 18.691027 19.870588 -22.636255 15.749748 -20.096928 -7.0583797 18.400782 -22.319536 -19.207085 13.165874 32.913593 41.404667 42.072224 7.604847 -1.770328 4.670607 13.980406 -71.964424 48.411263 37.112488 -23.208086 35.628582 15.444091 -1.1560967 -41.120975 39.354027 58.20323 2.8805976 11.005995 3.5138073 68.533775 43.62681 -30.083576 -0.23976755 2.3875825 24.675665 51.80253 -68.76439 -17.247751 36.772232 -54.768353 9.452693 2.8011832 6.903432 -53.355442 17.929855 10.0277605 6.750689 44.718792 47.561523 69.546974 -22.489885 -64.3112 13.771613 -21.486334 -23.730494 17.964308 -9.3633795 50.219788 36.486103 -36.86847 6.417499 24.647974 44.492172 9.20078 4.0167665 -20.377516 -7.8331275 49.888348 39.86735 -14.299176 -17.33948 -16.72155 6.517333 -35.59312 -3.7275732 22.492798 0.6180375 -5.0792556 -11.821995 6.2005367 3.9004853 11.90282 44.310852 14.750375 1.8628147 0.61098015 15.628591 21.531359 2.6613803 5.4889855 14.579821 -4.5299234 -1.4446986 22.823227 37.465405 7.7725782 -6.002459 2.0471346 -7.2146626 9.16774 18.77331 -13.998286 4.245014 -13.063094 -29.199137 1.317886 4.7967157 3.9589772 -2.1805117 31.591305 -14.50264 -6.291732 18.541658 -18.65412 26.140299 -38.29844 -3.066397 -24.364813 9.242561 6.5335016 12.893641 3.5258574 13.008604 -5.990682 -13.154775 6.1126437 5.071649 31.77553 -17.328688 -31.869139 -29.54647 -8.345989 6.3166647 -1.4458325 -14.399024 10.71405 13.1370535 2.1787443 -9.987491 -11.65425 17.945452 13.879698 2.5926049 -8.364389 11.939696 16.824806 8.611242 13.519672 -41.425617 -18.626997 -1.099338 -15.523456 -35.756 -4.770705 -1.7792096 7.2738404 9.649972 20.689701 15.81997 27.186256 -10.185153 -11.617097 -2.5673351 15.97201 7.586373 27.711786 43.159286 -1.9808588 -12.409282 21.227331 10.5694275 -20.703955 15.887261 -17.342379 -7.020135 33.123985 -18.22278 -12.53462 -14.733651 44.562256 23.958773 29.573399 2.1399648 40.231506 3.3608446 7.4345074 -37.113014 -0.6443486 6.086762 21.180979 12.509756	Beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-) is an organophosphate oxoanion that is the trianion of beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3. It is a conjugate base of a beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.
119058133	-2.4945157 13.875282 7.6891565 -1.3792682 3.7294893 -33.383274 1.7484932 0.8469031 19.106459 6.9132137 -1.5490377 -10.476331 -17.343334 12.578458 7.601505 -5.2047963 8.182067 -11.91674 -42.34113 18.594906 -10.222282 -23.329134 -18.314182 -11.106428 -16.29008 6.0412993 2.177397 11.101513 1.4785066 -9.247711 3.8406663 -2.9050474 5.1684284 15.100205 30.316322 -0.28096992 -9.91224 19.901985 2.3546543 0.63919973 -19.632929 2.496957 -4.155791 2.1973908 -6.8910637 0.6976136 -2.6060665 12.590984 -1.1229348 35.838085 11.267389 -4.5419354 16.596266 1.3730745 24.04551 -0.8952748 -5.4508066 13.7623625 -5.876472 -5.0710063 4.198369 -13.854031 1.7453471 11.429998 -7.2901125 -1.5741278 5.227782 6.505855 -2.1071396 -12.813382 0.7788922 8.048815 -14.316818 9.362814 0.33699384 -10.265509 -26.040855 21.386389 -2.6832964 4.5318947 -14.6058035 -11.75592 -7.686792 5.506588 8.551464 -2.2756457 16.252745 5.7209063 15.593441 -7.732952 -1.0004237 0.039335787 -0.6996074 2.5167012 -2.2548945 -10.486503 12.716449 5.1256337 1.7559199 -2.8119109 16.265991 1.0303241 -22.21184 -0.5046076 13.733011 8.817455 1.3283217 3.598942 4.238069 8.60906 -12.365298 11.870007 6.585268 -4.4806895 25.20456 -16.101099 -8.070752 7.4443803 17.995228 14.920021 18.808716 6.8756266 -23.117527 -5.2242064 8.925078 -35.809135 26.312193 14.136643 -20.057371 13.88437 2.3483422 2.8656967 -17.490767 26.36434 36.464985 8.338975 10.581666 -4.3292465 25.77708 21.748888 -16.510414 1.4291819 7.4947248 7.2751875 38.53127 -13.887899 -15.390494 29.474932 -23.660774 5.601599 17.935202 7.4570847 -14.792784 5.727945 -3.5220046 13.442404 31.950563 18.979147 34.203983 -6.829238 -30.312864 1.9209168 -14.834842 -2.4306624 11.890861 -3.7160125 48.337708 12.885947 -15.8936825 1.5403565 13.935917 19.207405 12.9370575 -6.519678 -5.218873 1.2527728 22.589195 19.23237 -7.955612 -5.943959 -17.840406 4.274678 -16.821714 -1.211269 4.6007614 -4.9652042 7.1374903 -14.510298 6.360326 -0.49433157 11.71268 11.798338 2.0194385 11.377535 -0.16192879 13.591827 1.5044315 3.4366817 4.5734444 3.7446816 0.545807 -2.5012445 10.510138 22.535942 10.198125 -3.9547825 -6.604176 1.4311614 -1.8593442 14.239885 1.9790139 -4.502269 -12.884786 -10.002042 -9.291485 13.270585 -4.8310957 0.7108349 9.183165 -11.955758 -5.024319 -2.917772 0.030388743 16.370098 -10.484806 -17.089958 -17.738892 3.3478768 7.7381845 7.888471 0.5280125 4.876903 4.288612 2.8287275 -4.607293 2.5242648 22.741482 -0.42074025 -22.843801 -9.187743 -6.2305098 -4.522047 -0.057550468 -2.8276212 15.913565 5.0880904 2.532652 -12.351769 -3.6879244 -1.4463418 6.322628 4.757389 -10.83583 9.373224 12.721342 13.440099 0.520871 -28.10583 -12.784059 5.1614985 -12.14119 -11.6762495 5.1931305 -2.484455 6.375698 -8.587811 12.911786 6.352424 16.023338 -3.1799488 -0.56856537 2.0026755 1.6610031 0.3920884 26.562244 27.018187 -2.4312096 -13.419903 12.444017 9.390674 2.3918424 -8.13498 1.2081897 -2.1159365 18.947372 -14.484652 -9.472454 -7.2615824 20.937773 6.6758394 7.3563266 -7.637133 29.547867 -1.5966396 9.644482 -24.149754 -2.2715712 -6.4014254 13.692039 7.593579	Beta-D-Galp-(1->4)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)]-alpha-D-ManpO[CH2]5NH2 is a branched tetrasaccharide derivative consisting of an alpha-D-mannosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and at O-4 a beta-D-galactosyl residue. It is a tetrasaccharide derivative and a glycoside.
71768120	3.6862977 18.044048 -4.4510264 2.1036172 3.07247 -20.899334 -8.376592 6.8211985 11.903825 7.095717 8.84824 -11.600626 -9.081363 20.618694 6.0620303 -6.3342934 5.499521 -2.4357526 -27.690493 12.485638 -10.025547 -12.751435 -26.299068 -2.845251 -13.966405 5.4868126 -4.268362 7.128681 5.7543764 -9.5195265 6.8862762 -2.346434 8.1865835 11.593534 23.207176 -2.857861 2.7744043 9.156926 2.2327688 -10.79552 -14.440609 2.517719 0.41524956 1.3855379 -11.284923 0.15698296 7.3073597 -0.23749548 -5.6243815 8.155097 15.71089 -8.446859 11.924108 8.484909 13.557162 -0.9833288 -6.1205297 2.749477 -10.720515 -4.5688286 8.303478 -10.741801 3.3627374 13.450463 -8.370971 -1.6193866 4.94474 5.9061837 -0.22728026 -5.879228 2.1563334 0.25967503 -9.473284 1.1024028 1.6388565 2.2076411 -14.681762 9.331662 4.538684 3.802344 -5.9498444 -10.848177 2.2169583 8.124053 -5.612977 -2.8500693 12.924404 0.09633005 8.289281 -7.15858 -1.1235054 -4.643689 3.4914005 -4.6433387 -10.086199 -3.182418 9.947392 -4.864625 0.38597676 -4.5116477 9.745737 2.5288596 -18.576853 -1.2875313 13.032616 3.627572 6.7574415 4.016086 2.8293393 6.928755 -7.655163 2.2992957 2.981844 -3.3702521 20.901825 -7.02947 -4.3940268 0.6713989 20.361372 12.341211 12.798522 0.56147826 -20.741072 -0.73483974 10.548003 -19.22908 21.342768 9.710913 -8.80761 11.159828 -2.0938406 7.429324 -14.953368 12.625487 29.26473 3.3590221 14.234364 -2.5120902 17.12264 16.407795 6.9859214 -3.07721 12.222167 9.608771 16.199795 -1.4347074 -6.6928926 21.80794 -19.257128 -2.7842007 12.3589525 2.6017227 -17.054802 -0.78096366 0.66493744 3.2956743 18.428328 10.739598 13.071786 -7.2208033 -11.85212 -1.3441956 -15.499361 -0.19116962 7.525234 -10.605725 31.138329 6.6335588 -11.236197 -4.9087725 5.791671 3.5190656 12.53833 -8.640012 -0.15691529 0.145368 10.287145 2.6587067 4.5707664 8.009037 -10.241637 0.6281777 -7.10149 -4.8716464 6.933525 -2.963673 3.7884982 -9.640583 5.0562806 -7.2015243 14.4471245 -0.22610125 -2.2057025 3.7996075 -5.17 7.7420735 0.3429089 -4.856195 2.866568 -0.75765634 2.510178 -2.4929228 5.733185 15.453196 10.180961 2.2220426 3.9640737 -7.4197874 7.1841555 7.494778 5.088839 1.1748053 -4.402146 0.99410224 -2.1961157 9.580764 3.0815885 7.2322645 4.693407 -7.4185834 -0.34798217 -19.121649 -5.0908628 5.665435 -2.6289163 -11.932974 -8.671348 -7.5638657 3.8274534 -2.4618354 -1.5089613 2.6429734 3.3521187 9.752845 -0.78442395 -1.4263327 9.0829315 1.8384879 -8.910758 -5.2276154 1.5409257 -13.526369 -13.235263 0.54177094 8.3889 -2.2601535 6.0611854 -6.2420692 -6.318619 -8.171616 13.1379175 5.5647516 5.455596 10.69632 7.4991918 11.188427 1.5660884 -18.990925 -10.533188 -3.305126 -7.9549155 -4.1804495 -2.344759 2.607865 -1.1425571 -7.8138576 4.636262 3.1884303 8.300147 0.7599442 0.85317826 4.0931163 6.6271615 -1.2812177 21.23441 8.381967 6.775266 -3.105737 -2.969821 7.125129 4.439295 -9.244295 -2.4555724 3.1915238 8.511018 -13.817777 -12.147269 -10.334255 5.7912493 -0.4365495 4.6246715 -5.989713 17.881271 -6.5917516 5.3858128 -13.844057 -3.2272995 -3.3663409 7.057852 2.0479755	2'-phospho-cyclic ADP-ribose is a cyclic purine nucleotide that is cyclic ADP-ribose substituted at position O-2' by a phospho group. It has a role as a signalling molecule, a calcium channel agonist and a metabolite. It is a nucleotide-sugar and a cyclic purine nucleotide. It derives from a cyclic ADP-ribose. It is a conjugate acid of a 2'-phospho-cyclic ADP-ribose(3-).
25138298	-9.0184555 14.467533 -14.975495 -3.5859017 -0.6581914 -16.364878 -4.268365 6.7580853 -6.7121572 3.9075756 -3.5779395 -29.11856 -6.2606926 -1.9475032 -16.098543 -2.135192 -3.6351182 1.7824531 -27.425426 4.379344 -23.122936 -18.728691 -13.551259 -21.207108 -12.20731 14.6721525 5.986359 17.975834 -12.675199 -17.685118 2.5726616 -12.880963 2.0202253 21.963861 17.631315 10.170458 -17.671587 3.0716207 -11.072017 14.94034 4.4862785 -4.257057 -11.9819765 -3.0714586 -30.084812 -8.60679 -1.3064533 19.294376 3.928075 19.893137 5.964568 1.7896471 6.924293 14.27706 5.2284803 -5.010016 15.5788355 1.4986 -2.9612882 -13.398071 -6.044738 -5.289703 21.277498 18.845583 -12.849485 1.8120053 24.01194 21.558762 -0.39296907 -1.992887 -0.8738333 21.364796 -26.56067 -10.480367 -0.8172921 -10.489746 -19.864237 18.23858 17.103315 24.212164 -13.038533 -13.3946 -2.7071147 29.290375 11.183304 -7.5449524 10.814438 6.997749 34.32036 -13.914627 -4.8584666 -1.6890109 -2.6566432 8.116244 -14.766612 16.931952 0.18165648 1.3703038 -6.395796 8.5771885 1.4031105 -0.46769154 -21.175186 -5.853299 19.915306 -6.3558564 -3.2368474 -2.317858 -2.847442 32.852962 -20.404112 -18.149761 -26.21868 -0.16632822 15.492554 -8.91509 8.135209 8.45369 12.020079 24.365728 11.094993 1.4062871 -27.76738 -3.6030328 15.961328 -30.06417 41.36335 24.131502 -0.8436437 23.63736 36.935642 -15.676657 -19.90825 23.10407 30.258574 -4.2350407 4.919716 4.484156 35.238365 14.478556 -7.558686 -13.519715 -0.48499525 26.870567 27.386164 -21.909739 -11.771033 24.849747 -24.289776 -4.172839 4.116346 1.1154246 -33.638607 8.638204 -2.1866717 -7.279034 34.10344 13.323628 22.609877 -19.562971 -21.924139 5.709906 -31.974007 -17.167978 9.338848 -15.671715 31.478586 17.961397 -14.273784 -9.819749 -10.255335 22.464237 11.378766 -6.9003735 -5.4800673 -18.31967 22.477571 35.596947 -26.433907 -23.105259 5.7990913 -2.0835602 -12.206586 -5.9337807 24.77716 -1.2589948 0.96375275 12.278059 21.269552 12.369982 22.89169 27.042646 6.591428 -12.333952 -9.684773 9.008493 5.79041 14.800804 4.881412 -1.5779674 -9.0659685 -18.338085 14.556239 23.97648 1.0657148 0.38933724 7.970873 -3.9125721 3.3249352 5.08405 11.644505 1.2795618 6.8815885 -7.6473255 11.559821 12.182711 -8.354426 -5.1241817 -3.6559079 -0.849761 9.556034 -13.673078 -11.246719 5.7225413 -37.92122 -11.654489 -7.034765 -2.9232547 -17.391102 7.7318673 -1.7570654 9.168756 -11.485719 -6.7395306 7.872926 1.8112813 21.444336 0.50400776 4.2402625 -2.629731 2.7613735 -5.1769586 -1.6141667 2.8832495 9.728215 -11.305318 2.1025934 -2.6851275 -4.863318 5.914918 32.046192 8.479542 -9.794437 16.425623 -12.335743 5.4303155 21.970352 -21.951351 -0.6964298 -2.7175407 0.91967815 -19.213512 -19.890907 2.6920767 0.112468496 3.8864937 9.9269 6.6505756 21.533358 -2.3626108 -3.260637 -8.041089 -3.7901342 9.394392 20.656157 -5.04251 4.342386 -0.35431683 -5.24694 -13.969945 -27.679392 -8.405026 -7.97118 8.712353 30.228745 -13.055698 -9.428008 8.092784 24.079878 -0.4277777 17.147032 -11.456087 29.449963 -13.33325 -2.931694 -26.183964 9.143713 -3.8024368 -0.48150313 12.210629	Colistin B is a polymyxin having a 6-methylheptanoyl group at the amino terminus. It is a polymyxin and a peptide antibiotic.
25010753	-0.12536728 0.63576424 0.0585966 -1.3421898 1.7228876 -1.8379275 -1.7976608 0.6467428 -3.6367142 3.9285462 2.1866755 -3.8847187 1.6299205 0.4415438 1.3849847 -0.6177871 0.91870224 0.16418657 -5.4343805 1.0523899 -2.2562733 -0.72588444 -1.0004095 -6.408451 -1.4132109 3.8201728 -0.022437572 5.1540546 -3.3560991 -3.4702914 -1.4455147 -0.7776174 0.04937808 3.9004524 3.6568103 2.067428 -4.568816 5.230549 0.32988656 3.2643526 0.14983128 -3.4666588 -0.8123792 2.691176 -3.8502667 -0.6054577 0.68531144 -0.2034717 -0.83940923 2.132419 2.300479 0.43520302 3.1455436 2.4683235 3.46044 -2.8620179 -0.773366 0.61701095 0.2588696 -1.735005 -0.85868645 -4.951616 0.7617509 5.9244 0.8236023 0.02775243 -1.1712704 0.11364585 -0.93813294 -0.6153471 0.9590994 0.015529856 -2.9144304 1.8433862 -0.9554166 -0.38637212 -1.9755634 0.17036825 0.7410542 -0.0020271093 -2.9697156 0.13018751 -0.586988 4.339409 0.10805975 -0.73142576 -0.07094292 0.5927228 3.5816596 -1.8297349 0.1945175 3.3497844 2.3651545 0.6164959 -0.030523073 -1.6620461 -0.37823582 -1.5967675 2.5674982 3.1344647 1.4544843 2.9788547 -1.1059012 0.37256947 -1.4831883 1.5814983 1.2280242 1.5317291 1.4900094 4.502405 -2.7286506 2.2711341 -4.7582717 -1.2141135 -1.121786 -1.8917471 -0.7259831 1.0741786 2.8133707 4.0217786 3.548871 1.7266825 -0.84485406 -0.6287657 2.4465518 -5.3311152 4.051612 3.6716008 -0.6353686 3.1138892 4.0080748 -2.7574944 -1.2235008 3.0681312 0.49120253 -2.278477 0.6699609 0.11455567 4.68633 0.88014877 -2.9631116 0.3667112 1.5209173 3.3171782 5.8762727 -4.1160355 -2.145691 4.534821 -5.352012 0.48456636 0.05907029 -0.63655555 -2.434756 1.3941249 -1.7816328 -0.07616103 -0.030532002 3.830886 6.137376 -1.4009553 -5.153531 1.7922075 -1.9956766 -2.8427634 3.7156684 0.5614514 2.0576837 4.92059 -1.3269742 1.7791251 0.26599172 2.9313037 -0.6643821 0.6223837 -0.057996742 -0.57816523 6.4024887 2.0912635 -4.7487082 -5.158007 1.4837685 0.16414714 -0.82922375 -0.8139415 3.62232 2.3012433 -2.624551 -2.1218638 2.3713224 3.1930997 2.9530697 4.3299427 -0.50902516 -1.4589539 -1.8252624 2.1249242 -0.20452431 1.5458622 3.492155 -0.5885259 -2.3849452 -2.1699023 1.70279 1.4170845 -0.4395885 -2.9017553 0.02778593 -0.81196225 1.5095834 -0.9065102 -3.1812487 1.5051126 2.7921712 -2.9591796 2.2359223 0.9767364 -2.608386 0.18593667 2.6573622 -2.0744016 -1.5213076 2.0330412 -1.096741 1.4166079 -8.563463 1.6727277 -0.8413302 -1.5422721 -2.1793654 2.5130417 0.6154894 0.97298783 -2.0908358 -1.7011948 -0.34849814 0.57941145 2.9734535 -0.655433 -0.8976959 -0.26722187 0.7141445 -1.8225455 2.657317 -1.6378148 0.11453646 1.0185648 3.0028791 -2.4744527 -1.603956 4.119496 2.200802 0.07300195 -0.112729296 1.7043035 0.32257274 -0.56522256 4.04722 -5.2681503 -3.048093 -1.7079558 1.6197579 -2.7837343 -3.6249762 -3.5114768 0.91798633 0.6546196 2.469944 -0.82210743 4.656419 -0.001136601 -2.7083993 -2.396475 2.2640243 3.7536433 1.1252592 2.3909397 -0.49401653 -0.68591887 2.501399 -3.4058504 -3.085989 -1.5169113 -2.6646097 -0.19151047 4.1512036 1.5867467 1.377651 0.08927855 3.002345 3.2185652 4.1534452 1.0815743 1.7915208 -0.43428272 1.9017278 -1.6052043 2.033982 1.7809474 2.5063994 0.323892	(E)-7-(methylsulfanyl)heptanal oxime is a 7-(methylsulfanyl)heptanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and a 7-(methylsulfanyl)heptanal oxime.
15341628	6.196174 6.2585893 -2.2753189 -4.2712035 -6.8074207 -9.248528 -7.643154 -2.2939787 0.17508276 8.542981 7.277686 -10.006018 -1.486244 13.233041 2.3012993 1.3715112 7.636447 -4.665493 -11.186093 7.6864433 -11.559019 -9.648257 -9.632992 -3.168454 -12.003938 3.3585176 1.3445969 17.997044 -1.2046446 -7.54158 3.0003767 0.43970758 -4.1177807 7.690287 14.215173 0.6633817 -2.6328664 3.9561937 -8.634074 1.854032 -5.487522 0.86741936 9.875586 -1.4579716 -2.4701223 -4.9761386 4.695608 -1.5721493 -1.945238 8.641933 8.178695 -3.7330317 5.876991 -1.2289997 3.559336 7.0636663 4.2850504 7.7388086 -2.0524065 -1.8221891 5.7156157 -11.414432 -1.1227406 13.972831 -4.4415936 -3.058747 4.8678365 6.520333 1.1231278 -4.4913917 -5.668914 6.3051424 -7.7148323 -2.5036352 3.9132693 -6.4344444 -4.090008 10.393698 4.4421124 6.7460575 -4.231255 -0.28512177 -1.2257754 10.177261 4.4601035 -10.138084 6.0257654 -4.334528 16.711027 -6.111364 2.89783 -4.30021 -3.6124384 2.3446598 -2.2753954 9.481752 -2.7145205 3.6328542 -6.146032 -0.33139664 1.5715009 -9.913927 -8.665035 0.22152516 6.4765615 2.2236054 -10.283092 -5.3564425 -7.324433 8.005319 -9.172641 -1.1134453 1.9950285 0.060597867 6.8516912 -6.1016297 -0.69237447 1.7880564 6.496745 9.212109 4.1038876 4.7089257 -4.3446975 -0.7356838 7.6725383 -12.149828 12.2116375 7.793148 -6.1699114 7.4949474 7.426506 1.5472057 -11.249026 1.9396151 8.687245 1.2746354 3.9959488 4.9296403 10.755345 5.824678 -8.535988 0.41478065 -0.4573928 5.646942 1.5202069 -8.748565 -5.5525975 4.818811 -5.114296 0.48820317 -5.1827517 -4.1461296 -9.685258 5.0363398 5.8741674 -4.020151 5.113975 6.15183 7.4503536 -4.7273016 -6.9574766 2.4230652 -6.384028 -7.3143234 -11.617186 -1.4587818 9.319096 1.6763327 -3.6323667 -1.9599214 -2.566029 7.8560963 0.5943693 2.6282783 -4.6994414 -3.9520857 1.4205228 12.114693 -5.661383 -2.4470532 -2.2676651 6.874469 -7.9280624 0.6505465 7.8906403 0.20912011 -1.8609762 1.3544841 4.4514093 6.9998045 7.9092393 9.022098 5.556464 -8.67949 4.4059544 1.0870501 7.4256406 1.3426996 2.9521391 3.554076 5.7348 1.6124886 7.925805 8.26172 5.3055387 5.6985025 2.8686755 -1.1380012 2.645806 4.7430286 2.589784 -4.1742063 -6.248553 -4.2527823 0.042030036 5.8676996 1.0660077 -3.2704086 -0.9277096 -0.21871795 4.704034 -7.612182 -3.47343 0.6205877 -1.5913954 -7.1019816 -5.0780954 2.1825373 -2.3446803 9.061334 0.35249332 0.46292973 4.56533 -2.3961422 6.3942738 1.9004987 4.7332754 1.2965564 -1.3503186 -9.345278 -7.6874747 -0.020623296 -1.3755116 1.1177956 -2.7934196 1.074161 -2.7448425 3.7173278 -3.0430133 -6.112989 3.9374628 2.314013 -1.9044249 5.1222906 -0.2636227 6.7850037 5.892139 -2.9230425 0.59118253 4.8477416 -5.788259 2.5684404 -5.9599714 0.70427954 -5.282141 -1.9558419 2.894615 -2.677535 6.3558125 -2.102791 -0.96368504 -3.9803123 -7.6288304 5.771121 10.120141 -1.8807478 -0.7569207 -1.9069324 -1.3673996 -7.6889243 -10.536978 -1.3325503 0.62679684 3.9269304 4.2271547 -7.198952 -13.659067 -0.5364411 11.107147 4.529169 3.8348985 -0.43686473 14.313801 -5.164132 -6.1210847 -13.935294 -1.4451604 -3.1070576 1.1750579 5.0253496	(22S)-22-hydroxycampesterol is a brassinosteroid that is campesterol bearing an additional 22S-hydroxy substituent. It is a brassinosteroid, a 3beta-sterol, a 22-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a campestane.
52952310	5.8848786 21.818697 2.5035284 -8.220344 -1.9979228 -35.79793 -9.14951 4.49325 9.311935 13.778931 11.651354 -18.738724 -16.39313 21.916065 7.708182 -7.750376 18.439875 -8.558706 -55.619564 22.11738 -20.095804 -31.709274 -25.069439 -16.415997 -25.653728 9.590915 2.4542904 30.769749 -1.0557665 -19.349564 9.433105 -8.394089 0.62048626 23.326519 47.604603 -2.6054685 -8.117402 27.83934 -1.2458371 2.7248774 -26.693518 5.9252996 4.2979426 -3.9636312 -13.285136 -9.2033415 1.1227392 5.861117 -1.2048539 42.31978 25.156433 -3.6868527 18.671724 2.6166286 28.284681 1.9859074 -8.826613 15.188856 -10.92755 1.2895956 7.552474 -23.923914 -3.3513906 29.547377 -5.657257 5.33298 7.8801346 13.078144 8.129745 -17.851381 -4.1023617 6.213378 -26.796368 11.655184 2.442411 -14.644512 -36.534348 38.000553 3.5710504 16.907017 -31.04873 -11.633981 -5.531778 18.73074 12.34155 -12.689014 13.7920685 -4.9360437 34.79503 -17.865038 -1.5984474 1.0088831 -0.13838612 7.1572547 -9.229236 -3.2597897 11.504474 2.5234468 3.8689852 -5.0882897 19.179304 -11.98315 -31.700567 -0.3081932 15.31007 18.681286 -3.9659019 -10.114007 -2.4191725 18.058187 -16.443659 12.038696 -0.32026878 -4.9521713 32.840603 -20.463741 -4.8480844 14.088972 30.158915 24.210062 22.00401 10.475807 -23.839424 -12.41645 22.02657 -57.11227 46.95396 20.504282 -20.482847 22.731773 13.502087 2.1819422 -39.544716 40.747986 52.102066 10.406761 13.78314 -4.1527653 32.09287 33.183876 -15.626184 -0.29204202 1.7926329 14.261822 42.960056 -23.973764 -20.61222 39.693066 -29.367855 4.870569 14.088456 5.829687 -29.36117 11.568317 -5.9602046 5.016765 36.54791 22.08542 45.007652 -19.358126 -43.7586 6.95829 -22.37235 -11.416971 10.849135 -7.2734203 62.55739 31.781948 -28.167225 -1.7803676 13.211906 31.698496 11.751921 4.8155055 -13.406477 -1.2322147 22.939693 27.70675 -19.065529 -12.5284605 -13.364465 5.7797246 -31.33546 1.4618652 9.206077 -6.355046 -2.0714743 -10.747192 7.567336 6.3514943 16.259762 23.924917 8.083773 8.79785 1.851594 7.4457536 10.458195 2.8990684 9.0760765 10.7135105 1.4909736 -7.681542 14.88096 38.266575 12.615898 -2.9182982 -0.05032645 0.9136343 2.389829 20.593487 0.8830407 -11.429573 -8.113319 -18.324759 -5.245886 16.00581 -2.1728888 -9.39753 7.830347 -10.909622 -1.7759373 -5.5080075 -10.356438 14.013029 -25.450766 -15.673376 -23.697592 2.4508896 3.207981 13.414615 1.9056077 7.385815 7.5400057 -1.1198633 -4.2397814 5.9651346 26.492336 -2.5834203 -27.734936 -17.495987 -12.84055 -11.104794 -8.211167 -2.7719781 13.273834 5.171405 10.4994335 -13.174771 -14.445522 -7.397404 18.23972 11.190239 -9.896531 13.652188 9.530874 18.200762 10.470336 -34.081223 -16.474009 0.83949184 -20.427647 -8.253281 -6.0552354 -5.4340725 0.4985553 -6.1062794 7.6914506 -0.0970387 30.595697 4.6708794 0.63931 -12.41679 5.8804097 8.716264 33.030266 18.627323 -5.731827 -12.886678 11.651472 1.7831602 -18.678051 -13.018003 -3.9569716 11.469657 21.546375 -15.217538 -11.385734 -20.048674 30.502104 12.201438 13.889193 -5.121864 38.661324 -4.205545 6.481258 -39.668224 2.415297 -13.361252 6.5705843 17.40838	Pescaprein XXIII is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from a (S)-2-methylbutyric acid, a trans-cinnamic acid and a jalapinolic acid.
57339291	-3.4836588 4.269783 1.1996987 -2.3583832 -1.0763031 -12.951606 1.9172839 0.9951074 4.4143443 2.2452064 0.53889453 -4.9395313 -4.030957 1.2902948 1.2134507 -1.659109 2.721906 -4.9349847 -14.119114 7.535551 -4.7283483 -10.222406 -5.3012724 -5.58993 -4.4297466 0.49555233 2.8018937 4.9030595 -0.4717805 -5.567976 0.875516 -2.7902722 2.1709967 6.7687984 8.150138 3.3946605 -3.0975342 7.2626843 2.0173936 3.5235286 -6.052962 3.6431746 -1.265182 0.11310829 -4.861564 -0.11562673 -0.040900767 4.2827735 -1.3816245 11.810204 5.652442 -0.18745792 4.9360137 2.780698 8.697584 -0.23647636 -0.8906362 5.6237736 -1.0481507 -2.6524897 2.4005313 -5.3542 3.3072977 4.359644 -6.1079383 2.324457 4.7525463 2.1446974 0.9423856 -2.9696443 2.188174 4.427166 -7.955096 1.8010993 -2.0197403 -4.0625534 -10.127175 5.2311697 -0.14861436 2.9489317 -7.821643 -5.807809 -4.090223 3.4025686 4.4944754 -4.4389405 2.4025505 3.3805246 6.0474834 -0.9542271 -1.5697824 0.09604173 0.26382312 5.146468 -1.6276402 -0.7038937 4.425729 0.0028195828 -1.828707 -2.1878278 5.942925 -0.38376147 -8.341176 -3.0856822 2.1758976 0.59024256 -3.6436605 0.98837 -0.06061486 4.1781945 -4.693402 0.870224 -1.078546 -0.78905725 6.3469872 -5.3413057 -0.8321197 5.1705294 4.6838365 5.593514 4.410122 1.8640178 -6.602598 -2.9564 3.4345138 -9.8326235 11.269806 7.641365 -7.3960433 4.1165047 2.0938761 3.745023 -9.175947 9.595577 12.052091 1.3715116 1.1156937 -1.3006775 14.706335 6.520089 -4.5321093 -0.44459274 1.0309442 4.8481193 14.606731 -8.826569 -4.7831397 9.941637 -6.7108803 1.5085192 4.2549644 0.9773848 -8.051232 3.2763565 1.4338481 3.4747024 11.933638 6.521327 12.495778 -2.8836539 -12.932554 0.46148258 -5.01478 -2.8091278 2.3546875 -4.2297826 17.037546 5.890104 -7.207557 1.0045639 3.6325831 6.731459 6.143292 -0.04227206 -1.7530307 -0.580508 12.259512 9.704597 -4.1549354 -4.532288 -2.5159135 -1.3166841 -7.670797 1.8210292 2.8965259 0.32812744 -1.4675725 -3.3060174 3.43747 1.4593637 7.4991484 4.811088 3.1997714 1.2179583 -0.74757564 3.7117627 3.6284342 1.9793197 2.2480142 -0.11083075 -3.5807903 -0.520055 3.1988082 8.578153 1.372147 -1.0899659 1.2781539 0.45709485 1.8497503 4.840533 1.8914962 -1.2895218 -3.290868 -2.2303257 0.22988866 3.6229897 -4.4222527 -1.5046805 5.4899926 -2.0894036 -1.5904719 3.1210601 -3.6965396 7.1368446 -5.6011567 -3.2540116 -6.112757 4.857115 -0.9680725 4.6117706 0.37225226 2.298937 -1.9448994 -0.36454767 -0.3448155 0.93503857 5.753261 -0.096940905 -8.832126 -3.4352193 -0.6043495 0.27302876 -0.91305685 -2.081381 4.8658905 -1.1006018 0.044573247 -3.519352 -4.164188 -1.2819002 5.143292 2.797821 -3.8388555 3.4333994 1.5055832 3.1716776 2.880565 -7.618734 -2.2122538 1.6994303 -2.1965299 -5.9412255 1.2842422 -1.4566888 0.7876687 -0.96871364 4.8979144 2.3911538 6.094543 -3.7203877 -0.40623596 0.63552517 2.7282689 3.1731846 8.971898 7.5910845 -2.6729355 -4.491075 2.0666769 2.4789174 -3.0427253 -0.13553736 2.8750353 0.45382792 6.3387933 -4.696972 -1.8252347 -1.3562168 6.850882 1.0186994 7.3102813 -5.387502 10.345973 -4.0031075 0.9232721 -10.849718 -2.0168676 -2.0689695 7.068939 3.7131042	(S)-malyl N-acetyl-alpha-D-glucosaminide is an N-acetyl-alpha-D-glucosaminide having (S)-malyl as the anomeric substituent. It derives from a (S)-malic acid. It is a conjugate acid of a (S)-malyl N-acetyl-alpha-D-glucosaminide(2-).
3608	1.5763497 3.820648 -4.3264046 0.67565703 -3.5258076 0.11320764 -3.5553472 1.3449497 1.2326845 2.1509087 2.7218523 -4.2463865 0.32438943 9.082435 -0.20627196 -0.571144 6.2132573 1.5111911 -3.3372653 3.2096224 -2.9843178 -2.715748 -4.6196446 0.33664072 -2.822367 -1.1612029 -0.77975696 5.782197 -1.505044 -4.733921 -0.28322104 -1.5962864 1.3007729 4.9097733 4.515933 0.8176059 0.4087805 -0.080482334 -3.3739283 0.3073464 -0.78244716 2.549151 6.253482 -1.8854127 -2.4451833 -0.8776284 2.8079689 -0.86082494 -1.4485242 -1.2884398 5.0209875 -2.401946 1.2171414 1.7350868 -3.2696702 2.0758157 0.07986448 -0.9454546 -2.416172 -0.8537264 3.2006629 -0.97554576 -2.7193518 3.7208157 -2.3461053 -0.2615173 0.7069932 5.3492193 -1.0102032 0.3883148 -1.4242601 0.7649954 -0.6445304 -2.8609993 2.7175117 -4.098323 -0.22159544 6.2125597 5.3167644 5.785275 0.08465749 -3.31825 0.5521454 6.8739195 0.60439384 -2.5017927 1.891132 -2.7429492 8.575944 -5.521421 -0.45406476 -0.821003 -0.9279287 1.9011612 -3.5249052 6.3132024 -0.39059433 -0.07626133 -4.206067 0.22330764 -2.441332 -5.9458003 -5.217943 0.7079534 3.7996736 0.7701378 0.07966371 -4.8039045 -3.7579932 4.6362524 -3.0278597 -0.8895332 -0.8924088 -1.6702557 5.0707603 -1.174415 0.7725365 -2.4108398 4.041588 4.858402 0.52428436 -0.43637064 -5.042394 -1.2413863 6.0839825 -5.2997704 6.933142 1.9053355 1.7706146 6.42524 3.7637143 0.40992272 -6.6635394 1.818894 8.017904 1.9076428 4.034217 1.8582904 2.8556416 7.155328 -0.22982931 -0.5380426 -0.047127493 3.544392 3.3254926 -0.23320824 -4.7743855 5.231929 -0.9947401 -0.9359443 -0.030335218 -1.9845364 -8.722479 0.227451 -0.045762986 -3.590509 3.3071768 1.9029886 1.6565082 -3.548267 -0.6621908 1.3132035 -8.7768345 -1.4806457 -2.3391795 -4.0944357 5.9174075 2.2669427 -4.1358633 -4.310788 -1.169012 1.2918425 3.8439217 -0.8364484 -0.117097385 -2.2727094 -0.8118016 3.945161 -0.99332976 4.3312445 1.2530117 0.64017135 -3.6308658 -1.6688426 3.798444 -3.2508533 -3.5721877 5.1257305 -0.6728474 0.6893531 6.6464834 3.1767545 3.1304495 -3.0628426 -1.5163736 1.165552 3.5879316 -1.7886289 -0.8406229 1.8427861 2.3969429 -4.494548 2.3206005 4.3928704 1.8698905 4.541705 3.8685768 -4.407328 2.3304164 3.3718512 2.0861301 1.596586 0.4286992 1.5021127 3.9740872 0.14681421 -0.16811098 -1.4571489 -3.3999732 0.22154891 4.3491 -6.63585 -2.444135 -3.3963394 -3.213452 -4.286467 1.3580978 -2.8388608 -0.74732745 -1.7038947 -0.507343 1.3350835 3.3166082 -1.7138803 0.5577851 0.91661143 1.0687604 0.22179696 1.6104503 -4.0673394 -2.0919406 -5.5003767 -5.137912 1.3002297 -3.0429695 -2.3889909 3.9512618 3.075702 -2.3737745 -1.9997913 4.350153 3.7754993 0.94121945 -0.8207753 -2.5539815 3.1200182 3.8494616 -3.182803 1.1819273 -3.7343304 -3.0169961 -0.4857438 -6.627107 1.1322626 -5.502463 -3.187899 0.1619524 -0.121973515 2.6380422 1.6789937 3.163442 -1.2298856 -1.7459015 7.5807834 3.2809343 -3.234543 1.0257846 1.3765799 -2.8748255 -5.834757 -7.751995 -2.6896951 -3.9240654 2.8327584 2.7458646 -4.087158 -4.1798162 1.0940559 3.1667671 2.1780872 0.94430083 0.053530514 7.511754 0.27113754 -0.028124858 -5.0895615 2.4516728 -1.5139318 -1.3841095 3.5700924	Hexobarbital is a member of the class of barbiturates taht is barbituric acid substituted at N-1 by methyl and at C-5 by methyl and cyclohex-1-enyl groups. It derives from a barbituric acid.
14340	-2.1952393 1.6487358 -0.45289254 -2.2293854 0.12842293 -4.451172 -2.8222134 1.1338722 -1.5342987 1.3019676 3.316411 -5.0127287 1.2710552 5.4989634 3.0038786 -1.1418477 2.5975552 0.7433672 -6.0891743 3.3262172 -1.9650686 -2.5549119 0.516436 -5.0286436 -0.012070477 0.33389288 0.05490789 5.302662 -2.2690487 -2.0493903 -0.29179913 -1.2759012 2.350873 3.2593353 0.21423069 3.138289 0.27033165 2.7314584 0.57214874 0.86915326 -1.6970192 1.3489939 0.5080063 -3.447518 -1.1918126 -2.3136775 3.6704876 -2.0197873 0.4334075 3.5740516 3.2524548 0.16580215 1.835343 3.1388426 -0.4251131 0.66359407 -2.0918007 -2.1967576 -1.4259216 -1.2331979 -1.7770572 -2.401694 -0.9324564 3.1686761 -0.23248613 -1.0099643 0.5229093 0.013835646 0.9182413 1.6959093 1.7759496 0.9287759 -1.1863903 1.24605 -1.4614537 -2.4454901 -3.622662 4.4989057 3.3549867 3.9211116 -0.2594133 -3.276299 -0.1671124 0.26202866 0.9761124 -1.1063262 -1.2403977 -0.71770525 5.1571894 -1.700188 -1.2110658 -1.2868657 1.0586454 0.5937455 1.714361 0.8751179 1.075342 -0.19706036 -2.2552552 -0.34634554 0.4803617 -2.933632 -4.0547414 -2.525163 0.8845819 1.7914505 -0.41121686 -3.4622886 1.3621585 1.1789037 -2.126261 -1.3879242 -3.7867641 -1.0322375 2.8893907 -1.963442 2.5388987 0.5771548 0.37024507 3.2629485 2.328653 0.44705173 -3.1241484 -0.89398897 3.776536 -4.8164325 3.138077 3.7807302 -1.8815656 1.0481799 2.714594 0.508022 -4.5167074 0.34374928 4.9723563 2.4407032 -0.97391146 -0.7078437 5.2120028 3.0207322 -2.899861 -0.23124775 -0.79882705 2.3347058 5.883979 -6.364052 -1.8365476 1.1399323 -3.8218918 2.5412366 4.290712 -2.2140555 -7.595992 1.4559145 -1.7608582 2.4040692 4.1496925 1.8323362 2.7677665 -3.6743271 -4.5592523 0.5124339 -1.1079495 -2.3360262 4.4454875 -2.457839 6.353854 3.316296 -2.2061417 -0.79700285 1.179093 1.4783652 3.3503966 -0.10784457 1.1797326 -1.2831851 4.48015 1.8789277 -4.2084284 -0.8588456 4.049593 -1.5128443 -4.815653 -0.8671666 3.8854702 -0.16767624 -3.7526925 1.5780896 0.049152423 2.0441792 3.7048159 0.5592797 0.8597369 -1.2762738 -2.9104276 0.48700857 2.2794292 0.05946979 1.0220981 -1.1655229 -1.0478157 -3.1087725 1.5784107 2.5523245 -0.90426844 -0.8763102 -0.25875196 0.013542771 3.0769682 2.1511557 -1.0003748 3.2754655 0.8042064 -1.8403893 3.1974041 -0.4232671 -2.9250073 1.296914 1.898874 -1.6463807 1.427558 -2.6870544 -4.245697 1.4994671 -5.273013 -0.2658668 2.8790195 0.66124064 -1.2188817 -1.9119393 1.6577029 4.402914 -0.954728 -2.4818835 -1.177758 1.0979961 0.56416804 0.5323483 -0.63125664 -0.5758467 0.3331831 -1.7959224 -1.5177153 -0.1284679 1.1446729 -2.2729797 1.5521381 -0.39810765 -2.1074216 0.9300349 1.7895396 2.7327251 1.0538626 0.36922082 -1.9527509 -0.8552246 2.2653449 -3.3995652 -0.3144604 -3.3807344 -0.11025813 -3.8057892 -2.703414 1.6569457 -2.9445646 0.30156857 -0.07862932 -0.257013 0.9549494 1.3218309 0.017965302 -1.0060571 1.664566 4.8108497 4.8732343 -0.8143766 0.9250307 2.0741088 0.58385754 -0.5628066 -5.231754 -2.9708197 -2.5540762 2.172426 4.0564923 -2.1881185 2.828974 -0.325585 4.28103 -0.11425141 2.6152632 0.13720074 4.387289 -1.6208652 0.91846967 -2.8579304 0.82610667 -1.4162433 2.6510506 3.784767	Dihydroferulic acid is a monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 3 has been replaced by a 4-hydroxy-3-methoxyphenyl group. It has a role as a human xenobiotic metabolite, a plant metabolite, a mouse metabolite and an antioxidant. It is a monocarboxylic acid, a phenylpropanoid and a member of guaiacols. It derives from a propionic acid. It is a conjugate acid of a dihydroferulate.
123131566	0.07570534 1.8405429 -0.15457766 -3.075793 1.7417616 -4.3256087 -0.92391264 2.4362442 -3.106885 1.9870502 2.209739 -6.117783 0.4563455 -0.6361046 -0.8290621 -1.538988 -1.1125041 0.10542458 -6.218079 1.9604292 -4.1652083 -3.224457 -1.9639083 -7.3677278 -1.4966886 4.910509 0.20335504 4.2686276 -3.328581 -4.339981 -0.37615496 -1.94132 0.7280806 5.015825 3.7895067 2.9589577 -4.590537 6.4826007 0.09241104 5.1020036 -1.0557133 -3.151493 -0.11786811 0.8743015 -5.8101068 -0.19847497 -0.7412948 1.3949155 -1.1543907 3.4155881 3.126074 0.8259284 1.7861013 3.128502 3.533341 -2.6223485 1.2711778 0.15044385 0.27989024 -2.3138957 -2.2558544 -5.9636316 2.6816418 7.933636 -0.49493736 1.2041483 -0.10130283 1.197459 -1.0208908 0.21338573 0.62903786 0.8255559 -3.3887522 1.621851 -1.7885433 -0.38436994 -1.3586832 1.0270541 -0.20741221 1.3687935 -4.8758564 -0.5137478 -0.34690613 4.2925177 1.7901536 -1.9186372 -0.06267334 1.9884963 4.223492 -1.2550393 -0.18218917 3.1894531 1.7896023 1.5313145 -0.23527619 -0.43403974 -0.24077028 -1.2716942 1.0686078 3.3400042 2.33224 3.451596 -1.2279952 -0.33252826 -3.2838826 0.8662238 0.4915889 1.7900862 0.4537596 4.264563 -2.046121 0.8595073 -4.770533 -0.48373058 -0.62689507 -2.051069 1.0336404 2.1529636 3.7067525 4.902508 3.028307 2.7914686 -3.8715067 -0.6459975 1.4004061 -5.1155148 5.170472 4.7170696 -0.7393267 1.1557264 6.0886235 -1.5404943 -2.2169187 3.5691538 2.8767357 -1.031112 0.37590718 1.6992679 7.663372 -0.23301382 -2.4435952 0.62551904 0.9751711 3.9592962 7.1910553 -6.2727127 -3.1095693 5.573415 -4.236881 1.3844558 1.1024315 -0.32672083 -3.5003037 1.9241463 -2.0242536 1.3823508 2.7590826 4.7690625 6.0494795 -1.120894 -5.6410966 1.2061042 -2.2323704 -4.3690367 2.379687 -1.3559649 4.5795746 5.333061 -2.369947 2.2969527 0.1412377 3.4510918 -0.21691391 0.5641291 -0.5021926 -1.4486628 8.763703 3.4124658 -6.5673437 -7.7677817 2.4910684 -1.0227178 -2.9943702 0.118973434 4.851671 3.5055382 -2.5437825 -1.7204854 3.6429155 4.2659636 3.512654 5.397033 -0.26188636 -2.754712 -1.7037209 1.5477898 -0.4439626 2.5859408 3.2625384 -1.1977335 -4.5186386 -1.5105451 1.3816785 2.0017092 -0.36030766 -3.1944413 1.6799036 0.10492035 1.9041163 0.4976235 -1.6283143 0.39098886 1.6225957 -2.7392528 2.1708863 0.85835373 -4.618581 -0.061222643 4.4137044 -1.3382609 -2.1521797 2.8857954 -2.8445637 2.7846603 -10.260427 0.91297346 -3.1299279 0.14280769 -4.040016 4.23754 0.4853195 2.829892 -4.2414627 -2.6150427 0.45503697 1.0050837 4.6242237 0.008573171 -0.73233694 0.19961785 0.53892255 -0.44831002 2.089948 -1.0407789 0.6933012 -0.67749655 1.8270246 -2.609455 -2.8669949 2.292796 3.6733804 0.054411992 -1.2675523 1.9023006 -0.5484618 -0.43255636 4.3227005 -5.6144853 -2.1024735 -0.8458527 0.9287703 -3.5057027 -2.0431252 -2.8076804 2.8705273 0.5952861 3.7352452 -1.7166599 5.2532115 -1.5813515 -2.8118932 -1.7857366 2.8357892 3.3432658 2.5917163 2.5951622 -1.5498002 -2.048254 1.5432749 -3.7291932 -3.5202444 -2.1085587 -1.328641 0.10146949 4.8067484 0.7770261 1.2346371 0.76495314 3.3282447 1.7755376 6.6954308 0.30110034 2.935254 -1.3403245 0.2844602 -4.428973 2.0514693 0.43033886 3.1284606 1.9201579	L-pentahomomethionine is an L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a pentahomomethionine. It is a tautomer of a L-pentahomomethionine zwitterion.
86289303	-1.8018404 2.7672791 -1.6571864 -5.2107077 -1.8576547 -8.631426 -5.382686 1.4820616 -0.1600999 0.88884705 8.202753 -9.652391 2.75777 10.615264 6.0167656 -0.69446135 5.592046 -0.26127937 -11.869234 5.623905 -1.9073977 -6.3075266 3.1503332 -7.6040382 0.6727827 -2.0462184 0.30138922 8.429229 -3.4736452 -4.102289 0.29531544 -3.029393 3.6456814 6.346458 -0.19530147 6.30787 0.3525047 3.9630666 1.5714413 0.85666895 -2.3294873 2.2568343 -1.4550054 -8.731404 2.667255 -2.829041 6.532159 -4.1486797 1.9934201 7.272523 7.03147 -2.0124576 2.9456568 5.4514027 0.0042746738 1.3589718 -6.0280128 -4.963499 -3.0199466 -1.1701341 -3.2326248 -2.9045653 -2.8290086 2.131904 -1.2577076 -1.6037592 2.3736668 2.6568828 -0.40088767 4.8017473 4.197915 0.6897848 -2.9315228 -0.09254865 -4.1184306 -3.9027016 -9.512834 8.668225 9.968218 9.969086 0.7359664 -6.2334127 -1.2853265 1.1693528 2.2339144 -2.2996116 -3.3708231 -1.8864952 9.940874 -2.6358428 -3.6217115 -2.9289205 0.11912687 1.5321137 2.106043 2.967395 4.343993 0.6338834 -5.0109615 -0.23753129 0.5789722 -8.956225 -7.812078 -3.3574758 2.5391767 0.48755127 -0.57259274 -7.6517954 2.167346 0.44029367 -3.0818498 -2.1731584 -4.1299458 -0.12259105 6.4528456 -2.3101308 2.9967492 -0.030569546 0.9987287 5.883264 5.1410146 -1.8555434 -3.811912 -3.1867723 7.1862817 -7.834308 7.2047663 4.926153 -2.6053164 1.834625 4.5305023 0.2271492 -10.779313 2.006961 8.868153 6.0710287 -1.6503464 -3.0468588 6.9322677 8.864465 -4.6279593 -2.388003 -6.5283923 1.7908418 9.904365 -9.818121 -2.7079647 1.2294337 -5.233416 2.4704282 6.707708 -1.6541278 -14.738315 2.9952288 -1.9498215 2.6147702 7.0680447 0.86713195 1.400934 -7.7999377 -5.582384 -0.6569866 -1.7897873 -2.1961079 8.931588 -5.351347 10.316428 6.375252 -5.494488 -3.3153052 1.3591338 2.9072819 6.5919166 -1.0015591 2.3303666 -1.4919586 5.707342 4.805236 -2.6944528 0.92085314 5.8240714 -1.9102737 -7.868376 -2.9765875 2.885995 -3.4174795 -8.698172 5.037876 -0.39642942 3.627006 3.9576612 0.15777504 1.4202647 -0.055638045 -6.9181533 -2.147645 4.166778 -3.5932493 -0.7127338 -1.7610275 -0.3033895 -5.8503466 1.9157271 3.8391814 -2.9098115 -0.34714493 0.7361798 -0.7764395 5.575049 5.0952578 -1.9522617 5.742989 0.7882575 -0.8831515 5.1478257 0.17898327 -2.2929647 4.665604 1.7491156 -1.6714686 2.94299 -4.8561487 -7.452471 0.6759766 -7.8824944 -0.9149748 7.2139 -2.4441118 0.97149855 -5.8547454 5.344622 11.022636 0.094803214 -3.9784575 -1.905746 1.3839339 -2.5461605 0.59109604 0.90706825 -1.1986775 1.394002 -2.6121643 -3.7524037 0.30296516 0.47762778 -3.4446867 3.730775 1.6119181 -2.5126612 1.5584517 1.3465859 5.6688423 3.755794 -0.6398166 -4.6086316 -1.208189 1.4982828 -3.9788265 2.8883011 -6.5268035 0.3015777 -6.322666 -4.5172105 3.3344965 -6.721453 1.0323671 -1.2575653 1.6931666 0.19293758 3.3264163 3.1860216 -3.523701 2.8749132 11.349962 7.4917264 -4.9389257 3.9807627 5.0674524 1.9150183 -0.88926685 -9.760943 -4.8770013 -5.9875746 5.953868 6.3655543 -4.8578577 5.5880327 -0.0724453 5.18639 -0.9943883 3.174106 1.0139515 6.466108 -4.3096647 1.8504277 -5.636709 2.1095924 -1.2468308 2.5998378 6.2599707	Sulochrin(1-) is a phenolate anion that is the conjugate base of sulochrin, obtained by deprotonation of one of the phenolic hydroxy groups; major species at pH 7.3. It is a conjugate base of a sulochrin.
17210	-3.047452 3.9096975 -5.027506 -1.0764586 1.6578772 -8.30699 -7.7453914 1.330002 -6.357824 5.5092964 5.964323 -7.5994678 0.41812867 5.3386464 5.3748226 -1.645843 1.3599793 -0.85870504 -10.579016 4.3688545 -5.9166746 -0.08837584 1.3021065 -4.799668 1.1344515 -2.7628093 -1.4944379 4.76268 -4.446919 -5.6500688 -4.060328 0.8029568 1.0091712 3.169158 -2.891185 4.718586 0.75166875 2.3287816 0.28308713 0.064508975 -3.139112 2.683131 1.381933 0.5187592 -3.653903 -2.6053057 8.361053 -5.238301 -4.2555995 4.167032 5.662171 2.9377062 3.4190142 2.482328 -0.99257684 0.39503497 -6.962272 -2.394505 -5.069987 -0.044796724 3.5384269 -0.5850316 -0.14103848 -0.39757565 -3.155584 3.2198977 -0.1544833 1.223421 -1.8379364 3.0392756 2.021912 -0.101157695 -2.0899355 2.0150266 -2.0130343 -3.3503006 -4.756817 4.4659896 7.781557 8.545238 3.6988962 -5.560419 -0.68944937 2.6582458 -3.7704809 -1.871974 0.5306599 -0.43708783 6.372959 -0.64967304 0.6065393 -6.1660113 -3.6407082 1.8598702 1.7575933 1.5266625 3.605772 -3.77361 -5.9932055 1.4259424 -6.2164483 -0.4120058 -6.264654 -1.0080986 5.786909 -0.18734549 -0.019203603 -4.3711085 2.4279172 1.6261069 -7.883715 -1.1669807 -3.569182 -3.6954536 5.1199136 -2.4590287 5.07627 1.8236377 -1.9317179 6.506507 1.512075 -2.2358024 -4.67004 -5.1671977 8.624256 -2.211798 3.1159163 5.0262766 1.9672717 2.6242387 4.290405 -0.37429658 -4.0661736 2.607271 1.3686306 -0.32407266 -1.5041387 -8.896515 -0.4099223 3.280887 -4.1219354 -0.56601346 0.90954095 0.88434505 12.201769 -3.1173925 -3.743552 2.3826308 -5.5626864 0.102556035 10.340872 -8.265812 -5.5438867 -0.60446155 -1.0822002 -0.06756831 2.5759063 -0.93405527 1.0621727 -4.1808033 0.09190018 -1.3934469 -5.4555635 1.1695477 6.0598283 -1.714688 9.4822 2.1599433 -3.6739662 -5.336974 2.2378287 -1.1633018 6.496966 -0.22514206 3.448861 -1.1918238 7.456573 0.732887 -6.962699 -1.3373741 6.3538504 2.953503 -4.3259144 -1.8006796 3.1617675 3.5643392 -6.20442 2.451455 -0.99395263 -1.0946329 8.501347 -0.89363164 1.9225161 -1.1510537 -6.2146387 -2.6453469 4.365843 0.88568145 -0.94087565 -2.869528 -1.1218911 -13.491708 2.8175552 3.5152102 3.2819946 2.6109166 1.050338 -1.8585371 8.230351 4.343086 -4.1383195 8.831822 1.930531 3.1542754 4.6940756 2.356 -1.7224455 2.731215 -1.8889076 -4.9843397 -0.67190564 -9.817958 -5.2284026 -2.3904405 -5.568287 0.35109288 7.569968 -1.4738538 2.9777565 -2.2638094 2.130351 9.851236 1.6345106 0.021057785 -3.2763674 1.4429605 -3.4975376 0.04932274 -0.37121302 -1.9832889 0.88487315 -6.181966 -2.0761008 1.5690386 -3.0739515 -2.6598089 6.3277497 -2.945097 -3.0317078 3.915656 -0.6543526 6.684784 4.427936 -0.90319467 -6.1180067 0.8281028 2.2958198 -3.7979577 0.5861524 -4.3630643 0.47401464 -3.2622554 -3.6315248 3.1548972 -6.606619 -2.858975 -2.9077287 3.377524 -0.85126495 5.875752 0.72149026 -2.2889335 0.2179856 9.928759 9.447322 -5.369461 3.2476263 5.184571 3.4739332 -0.49010807 -7.530589 -9.088256 -3.592686 6.9681334 7.0029902 -4.661487 8.147163 -1.4885287 4.501302 0.7030016 2.2561095 -1.1536262 6.831504 -2.1739686 1.8359227 -2.3491423 1.3018333 2.5640912 3.4085562 3.4466846	P-azobenzenesulfonic acid is azobenzene carrying a single sulfonate substituent at the para-position. It is an arenesulfonic acid and a member of azobenzenes. It is a conjugate acid of a p-azobenzenesulfonate.
70679098	-10.28258 21.89095 11.685119 -2.5098712 1.8077776 -62.98675 8.009633 -2.2761295 38.32933 14.21602 -1.3537915 -14.919026 -31.891521 21.639631 17.455845 -8.747553 18.04085 -28.87327 -76.72033 36.26715 -19.302212 -49.130665 -35.758183 -14.97121 -28.631699 7.123471 7.849851 20.315342 5.5055766 -19.62062 8.509962 -6.3671923 8.757284 28.221666 54.9376 -0.40486443 -16.918676 33.282043 6.8488064 0.18212092 -34.721233 13.653396 -6.883554 2.6224155 -9.344407 -1.3686821 -3.7834022 22.72457 -2.6187217 68.088196 23.149115 -10.624398 33.160183 4.545136 50.437378 0.9786486 -13.274248 32.51659 -12.795828 -6.50383 14.1662855 -22.994894 3.2816052 17.969456 -20.416824 0.20620495 15.027492 13.636133 -1.6351789 -24.416304 1.562869 14.270253 -35.58634 14.393008 -0.44924223 -22.174507 -56.693615 35.8018 -1.613105 8.907275 -32.85303 -22.26737 -17.588608 10.219474 18.901346 -8.353012 28.160162 7.5673914 25.848497 -10.926238 -5.22129 0.047583036 -1.7254398 11.830115 -7.181676 -15.660131 27.04028 9.437499 2.0115094 -12.572904 32.130817 -4.1807084 -43.774994 -1.5090207 29.91279 13.83772 -5.1704288 2.6057525 4.4124393 17.141022 -24.69366 20.68282 11.893377 -5.871632 46.82899 -31.06769 -12.898979 17.748173 32.95671 25.67718 29.563953 11.797695 -35.259853 -11.85794 22.361076 -63.814693 54.015583 25.317612 -40.694363 25.923605 -0.14752626 13.22646 -41.736115 55.301968 67.70731 14.684106 15.573755 -11.900842 50.11766 44.95472 -26.990887 -1.5116513 10.865343 14.08659 69.71969 -24.341133 -24.52956 52.586555 -41.465 6.4908724 27.101826 14.125172 -30.570452 13.651604 -0.012379929 17.00523 59.230217 31.967783 63.604507 -14.689515 -59.70217 3.5997257 -28.337208 -0.99224126 18.881912 -8.201539 89.08851 25.896626 -37.04747 -0.8363231 26.33641 37.12925 25.540197 -6.091384 -10.96069 0.7576324 41.109997 41.39484 -10.453677 -7.6604586 -34.993217 7.560269 -31.434711 0.9286951 2.6107023 -12.562997 7.962925 -24.951473 11.957381 -2.613115 20.745018 17.198303 8.646674 21.961535 3.8079858 21.923658 5.820909 2.614384 7.362755 8.180429 3.051452 -5.059104 17.803093 44.692463 16.819407 -2.6868021 -7.5365515 2.8620195 -1.8076077 25.501484 6.096281 -9.591089 -24.332067 -13.364935 -16.942287 27.342587 -6.1014266 0.6766333 14.275653 -18.559898 -7.3428597 -2.276798 -2.0055435 30.290646 -13.658245 -30.645159 -31.276325 10.987015 14.571974 16.77673 -0.4059807 8.503757 8.569013 3.9525862 -7.6001096 4.960546 33.898376 -3.4108217 -45.478584 -20.424196 -9.864676 -2.9701815 -1.4306204 -8.8531275 26.719809 8.13685 6.263984 -22.985226 -8.630396 -8.218767 11.584074 10.564695 -20.831703 19.388412 20.169207 26.735397 0.65043426 -46.720375 -19.715008 13.361116 -23.489029 -20.06634 7.2900205 -5.158813 6.667424 -12.579869 21.90883 18.94856 33.651234 -7.2710977 3.8600116 -0.09611977 4.5542297 3.3759317 48.66362 43.168224 -6.259371 -21.51425 23.637814 21.4768 -0.16903579 -9.111318 8.315083 2.8167167 31.292114 -28.833792 -19.291441 -12.985481 39.626625 10.66663 16.313135 -19.96131 55.382504 -6.2146754 13.513527 -48.67867 -8.903075 -12.689285 26.373861 11.800526	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino octasaccharide comprised of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine,beta-D-galactose and N-acetyl-beta-D-glucosamine residues, linked (1->4), (1->3), (1->4), (1->3) and (1->4), to the reducing-end and centrally positioned GlcNAc residues of which are also (1->3)-linked alpha-L-fucose residues. It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.
70679045	6.8283257 20.91617 6.540224 -9.153461 6.168001 -28.434866 -7.6577864 15.691233 3.997163 14.649466 22.989904 -17.10714 0.80718076 12.345094 9.53369 -10.945855 7.73932 -0.66845226 -35.744865 15.868108 -21.91733 -20.57499 -17.411877 -19.667337 -17.262207 6.7559304 5.8798113 22.679884 -9.437829 -16.67439 -1.3562033 -3.6773682 4.116673 16.781307 19.747309 10.38331 5.974074 19.533302 1.223645 4.9836397 -14.146401 1.8229237 -3.9121165 -11.280308 -14.818085 -0.5448959 12.119468 -3.8787131 -3.9850054 8.563125 26.054073 -1.5100018 13.49694 11.445438 17.566868 -4.3592143 -0.3008018 -3.020675 -9.829793 -12.145243 4.1952076 -10.7586565 6.8782234 13.116337 -3.867037 -1.0693649 8.386111 2.101468 5.9598856 2.049554 3.3566206 7.876227 -20.35793 7.3163137 -3.9277902 -0.12522963 -24.190533 11.6994095 10.236463 10.959322 -7.814518 -13.890776 -2.3281944 6.8360624 3.5714817 -3.781832 8.537577 6.312348 19.16336 -9.55881 -5.3813977 -3.8757358 7.407067 4.25771 -7.0055766 0.6495428 16.342087 -2.9189866 1.3294785 2.844832 10.209305 4.593846 -13.344912 -3.05987 -1.7983665 -2.3678894 0.27466762 -7.096884 9.696646 21.20248 -19.324114 -7.130751 -15.1964855 -3.8581526 19.270576 -0.6849466 -1.5471181 1.3642308 13.661255 15.042645 21.265713 -4.7353644 -24.770376 -2.2025998 15.820599 -27.233643 30.963417 18.415676 -4.567575 21.207878 13.198865 -0.15882388 -21.865347 18.205431 27.532034 4.9720745 6.577889 -3.3943899 27.97604 19.06888 -0.87850654 -6.07701 2.9401712 17.821814 30.518444 -26.97128 -5.5202317 25.776447 -22.769358 3.2994897 17.838524 0.012236437 -27.751438 2.4173331 -5.742056 6.4011793 18.87316 19.253538 22.777554 -14.505621 -15.773195 3.4627762 -19.009094 -12.138548 13.93939 -13.707461 30.382303 15.23719 -20.196947 -3.159462 6.6356945 13.998249 13.857459 -7.097661 2.9022691 -7.3621325 25.275406 10.4307 -0.9376965 -4.7725654 5.6469483 -2.4959838 -12.031001 -5.360804 12.634034 -1.1845922 -7.724133 -2.1074054 1.9921328 -0.08899291 17.1132 11.782245 4.429662 -3.2947342 -9.573877 5.539321 6.9724684 -5.276904 -2.4755988 -2.3260827 -8.567578 -13.825482 12.258395 18.529394 2.298961 3.4204977 2.9004834 -4.2824154 16.751717 13.927818 1.3834739 5.7579865 1.5643427 2.506193 2.3132722 10.825365 -4.9388933 7.4667244 12.763608 -1.0619572 0.06860101 -9.766012 -13.551144 7.1164236 -18.372257 -9.959763 -0.8817685 -0.031369194 1.2139269 -3.9860468 0.8415314 18.622028 -5.3126254 -8.650242 -0.16771567 1.0097264 15.978295 -5.681712 -3.3926637 -6.2483444 7.9080157 -1.566174 -2.8792984 -7.7937765 13.290611 -1.676835 2.9006903 -5.661643 -4.8776345 -0.06562447 14.233609 11.361811 7.510148 -0.32248193 -4.8731585 7.087559 6.355134 -20.842207 -4.0150356 -7.53445 -1.0190349 -12.075289 -5.741789 -2.481126 2.8867402 -2.9062524 6.0798864 5.182084 9.584476 -4.9960985 0.6008083 4.745599 15.441862 4.436181 24.661781 2.9750402 1.5272703 -9.567221 1.4406328 3.5235589 -2.8870378 -8.339635 -11.778073 3.7723472 15.267009 -10.3252945 3.1044562 -8.00335 9.989063 -4.5395927 16.97371 1.4005868 16.369865 -7.2579517 5.117898 -17.881638 -2.4598203 8.228469 7.7143598 10.986392	Feruloylacetyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of feruloylacetyl-CoA; major species at pH 7.3. It is a conjugate base of a feruloylacetyl-CoA.
6420173	2.6999922 9.38918 4.2265553 -11.745479 3.440947 -16.370455 -3.3280792 8.331973 -3.8967772 5.436534 7.2014933 -14.694836 -2.6323042 -3.6777477 -1.649725 -6.77311 -1.556467 4.1471934 -21.708973 3.331212 -12.165174 -12.437448 -3.4623125 -21.98413 -6.682579 13.211268 2.346817 12.0068245 -8.317256 -10.699243 2.197355 -7.552714 0.32615778 13.477032 15.651605 10.090774 -9.463018 23.804136 -2.4409142 12.4388 -8.888973 -12.171325 -1.5919756 -2.7976215 -15.77515 -0.46235895 -4.525774 7.5154734 -2.052051 18.71737 12.955875 5.26465 11.707538 8.613149 13.845072 -8.815767 2.4767044 2.1818602 -0.11505689 -5.0236917 -1.274032 -19.373186 4.479357 20.535286 5.4839 1.5727793 1.1214912 -0.43352407 3.3489146 -4.697464 -0.26686972 -0.42675632 -11.054648 9.779125 -4.034806 -2.7314494 -8.1914 12.221449 1.0918282 4.300741 -14.674385 -7.4242363 -0.8501712 12.679395 6.393821 -3.1506717 8.39519 6.774347 20.39006 -9.224174 3.4180932 8.42476 6.3788137 0.5644227 1.5367405 -2.0965843 4.904302 1.241913 7.188524 9.934362 11.231495 6.6417766 -12.413334 -1.5438219 -7.850616 8.317675 0.37419653 3.5710275 4.3211927 14.927994 -10.303022 9.089609 -10.085523 -3.410482 7.8910656 -6.495036 -3.783332 9.360022 13.30694 17.057163 19.942244 7.407807 -15.650728 -3.5001988 7.861329 -27.277887 17.025923 19.668514 -3.7428007 11.780358 16.780443 -7.3672786 -10.386188 12.880795 19.04698 -2.4005835 7.8418236 3.0828555 26.930706 2.8371868 -12.689653 0.79855466 2.981356 9.343981 25.280895 -25.697939 -10.639034 21.420942 -16.337326 3.4647474 8.826841 0.80025804 -12.334841 6.1180058 -7.925146 7.5619206 16.551874 17.983448 28.505138 -3.4858425 -22.5821 3.229952 -11.662037 -11.832742 13.3014345 0.4219124 21.748974 15.8892355 -11.118749 10.473336 9.071983 18.03542 0.9933729 -0.032786503 -5.1849675 -0.780622 26.30523 14.291533 -21.605341 -21.781284 -1.5310286 2.3633645 -12.628151 3.7782662 12.330699 5.9321294 -1.4352939 -2.478612 9.319113 13.528886 7.6412234 20.515614 -3.4071896 0.8727205 -0.7473091 4.29816 2.3174598 11.771783 8.411051 1.6553745 -10.344959 -1.745842 7.512984 11.438319 3.5944443 -11.926394 0.5797227 2.133501 0.15968727 4.518611 -4.5730925 -2.80936 4.769857 -14.2571535 -0.5074004 3.773415 -13.008578 -3.035832 14.567249 -7.9860454 -6.051131 7.671181 -8.366177 10.435557 -27.937172 -0.8574578 -11.221659 2.1914246 -9.248255 13.045468 -0.28609324 3.8483884 -8.771573 -6.1499524 1.1244546 1.2487257 20.363256 1.6137133 -11.557307 0.054734036 -2.382261 -6.2199216 4.001408 -3.831555 9.54627 5.096826 4.585568 -7.218153 -7.299769 9.678154 11.110933 0.1747508 -4.237325 6.75568 4.6525955 -1.2583464 10.054883 -16.735836 -11.960938 -4.4578447 0.2806353 -10.580171 -0.3203222 -6.029322 8.749766 -1.9110112 4.2867265 -7.9016047 16.019783 -6.071503 -7.632977 -5.2811995 2.3328798 4.393733 8.097374 21.275578 -7.550281 -8.75815 12.679656 -3.1094031 -7.5310836 -2.7584932 -1.9092783 -3.2202234 17.966764 2.7624536 -0.37566912 -1.9127686 14.678395 9.431261 15.98066 0.21077253 17.027637 -2.3498626 5.6512265 -17.99204 6.8194733 -2.9279912 10.706916 9.416235	1-O-(alpha-D-galactopyranuronosyl)-N-tetradecanoyldihydrosphingosine is a glycodihydroceramide having an alpha-D-galacturonic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It has a role as an epitope and an antigen.
694	-1.4799144 2.1457112 -1.8972048 -0.85435826 1.1769317 -2.1846879 -4.577935 1.0118942 -3.4450586 3.036928 3.0727537 -3.2424219 2.0676491 2.4152079 2.3913324 -0.6016703 0.38527945 0.31590295 -4.4494658 1.9847763 -2.128983 1.0615938 0.34685448 -2.6536815 -1.0513353 -0.53174925 -0.7406151 2.9919834 -2.2588732 -2.6041725 -0.83543736 0.41690212 1.7437449 0.82751775 0.26704407 1.2437695 1.4352387 0.81183654 1.1964698 0.30739146 -1.4276245 0.730567 -0.25115466 0.91955525 -1.5221143 -1.2190094 3.4743757 -2.5738587 -1.068022 -0.21684049 2.399931 0.10522626 1.7051777 0.7913934 -0.47215593 -0.3323949 -2.7070043 -0.8355918 -1.8424253 -0.3029835 0.3018923 -1.1043199 0.549017 1.1455646 -0.4968706 1.0974092 -0.93213904 -0.6072634 -0.61515033 0.010139227 0.4541055 1.6759585 -1.880701 0.18071324 -1.3792744 0.19682848 -3.2816496 1.5518354 2.419645 2.9669032 1.3680632 -1.0821137 0.7538811 1.0928354 -1.6813442 -0.7366724 0.8427321 -1.4610536 3.1874356 -0.91050345 -1.5972679 -2.4275916 -0.11294647 0.20349878 -0.07266483 -0.7724447 -0.6842939 -0.4725262 -2.2811148 -0.23866242 -0.7292687 -0.33581376 -1.7056221 -2.0209959 1.8808811 0.5254478 0.6734133 -1.4075373 0.56539416 0.8383515 -1.4906776 -1.0781006 -2.4812467 -2.3364675 2.0433404 -1.7453663 1.2018398 1.6028521 1.2865489 2.0487297 0.99747276 -1.6569729 -1.8018721 -0.8195467 3.860266 -2.599913 2.6186368 2.957117 1.0820329 0.48331973 1.1462529 -0.12958552 -2.4469402 0.13049904 1.6483183 0.2051788 -0.83106214 -4.4206123 0.89388496 2.0852823 -0.3332097 1.002597 1.4537646 1.9078249 4.6099505 -3.63266 -0.73490524 0.9910011 -4.206904 0.40781492 3.7942138 -2.191018 -4.4026833 0.21523467 -0.21341112 -0.47988743 0.18568438 0.031452 1.6199003 -3.0770166 -0.301069 0.5796247 -1.7045157 -0.37078238 3.1783564 -1.6045002 4.3210216 1.1737388 0.15507664 -1.9448141 -1.2356147 -0.9793314 3.282195 -0.6709741 1.5062729 -1.5455137 2.0836165 -1.1319166 -1.8519316 -0.6687017 2.290179 -0.6113664 -1.972995 -2.1851714 3.0171006 0.04067088 -3.450503 -0.31457537 -1.2061065 -0.42448395 5.9299045 -0.22687922 0.40852457 -0.75447154 -2.4370081 0.31172502 1.4247642 -1.0843079 0.7866503 -1.2115936 1.4386845 -4.2376647 1.0608882 1.0482152 0.031529933 1.3877023 0.07000566 -1.0499917 4.312379 1.3402679 -0.40157416 3.9503422 2.8268452 1.6857296 2.3575468 1.1304463 -0.4243256 1.2595627 -0.7411014 -1.5899614 1.0603608 -4.6022325 -2.6022594 -1.6695387 -3.2914 1.6087942 2.7254767 -2.742383 0.31584483 -1.7660363 -0.87643874 3.1588812 1.5894865 -0.7544417 -0.8712982 0.98089373 -2.2979689 -0.12792048 0.3148079 -0.44213593 0.49992546 -3.881507 -1.3869138 -0.21536995 0.42821476 -0.17695299 2.5059586 -0.043817677 -1.9031773 2.0121992 0.92384917 2.5072906 2.087687 -0.03614687 -1.6775422 1.1227845 2.5059693 -3.383655 -1.2796434 -2.1782243 -0.3730128 -1.5866071 -3.3655365 0.3604566 -3.3293624 -0.6091601 -1.2456517 0.97462255 1.1589199 2.4800358 -0.61791474 -0.97684646 1.6310074 4.243992 3.654372 -2.3681145 2.1356544 2.8181825 -0.01056172 -0.051487565 -2.894955 -3.035329 -2.2323263 2.6367352 2.750839 -1.8816743 2.3521097 -0.8717025 0.651099 0.4858067 1.332776 0.9688939 1.4780731 -0.69816667 1.7792977 -0.59992445 0.6720779 1.5815461 1.1439784 0.7282808	Pyridine-3-carbaldehyde oxime is an aldoxime obtained by the formal condensation of the aldehyde group of pyridine-3-carbaldehyde (nicotinaldehyde) with hydroxylamine. It is a member of pyridines and an aldoxime. It derives from a pyridine-3-carbaldehyde.
25202315	-1.6627357 4.525229 -3.2967172 -1.602451 -1.6461251 -4.915044 -4.0292206 1.9810858 -0.23078386 1.7249995 3.9370747 -5.018952 0.6566491 6.9925456 2.822055 -1.7590806 2.4003665 1.3006622 -7.1457076 1.7838967 -2.1956801 -4.281252 -0.48272753 -2.4215634 0.12042233 -1.1226219 -1.0475639 4.8715024 -1.4000648 -3.4096775 -2.1624744 -0.9800158 2.0952647 2.1783297 0.62694865 4.3338118 -0.2443502 0.53953665 0.501176 0.5354688 -0.020032912 -0.03407064 1.0117528 -4.4458165 0.03690348 -1.0832019 4.1596975 -2.3691556 -0.8790427 1.6087637 4.7746406 -0.16501907 1.7750007 3.581543 -1.7068028 0.464212 -2.9116538 -4.452697 -2.0785556 -0.30591407 -0.9787553 -0.054804593 -2.8438082 -1.4320729 -1.4541492 1.3781356 1.5159745 4.1197686 -2.5909424 3.3178945 2.2168443 0.31762478 -0.6926844 -0.22357444 -0.988257 -3.3183637 -3.212158 5.4435773 5.6297746 5.982587 0.51001054 -3.566595 0.87925696 0.70324856 -0.59356475 -0.8647819 0.75500846 -1.8144649 5.3385177 -2.6643965 -0.9244041 -2.7304137 -0.52629286 -0.5008554 -0.89054096 2.3314304 1.4146191 -0.10099539 -3.808051 0.09552049 -2.0155082 -4.393184 -5.8380184 -2.2183466 4.5607333 -0.68318963 0.40355578 -2.0007021 0.44263548 -0.4295189 -3.0078313 -2.616789 -1.7402172 -1.5724734 4.604842 -0.6644401 0.59081286 -2.101606 2.139654 3.6847286 2.6352336 -1.1295468 -4.5170765 -1.8517876 4.753586 -3.1603668 3.33927 3.1208825 -0.67082 1.1533574 3.2544575 0.9228706 -4.28291 -1.2650301 6.4093347 3.994316 0.20569935 -2.5099459 1.8147148 5.6239567 -1.6527661 -0.67401034 -2.8835797 3.082013 5.1664214 -2.645313 -2.306772 0.1318847 -2.8875525 -0.18714611 5.9553823 -3.1797936 -10.243694 1.3996952 -1.2104623 -0.31411624 4.2356434 0.140589 -2.1674955 -3.933937 0.3557372 2.0034883 -2.0791218 -1.061139 4.5228715 -3.1416855 6.139096 1.4872293 -2.6519468 -3.6531181 -0.7774136 -0.222421 3.7076535 -2.3341951 0.87335145 -2.196567 2.7501233 -0.03783027 -1.1512309 2.583215 2.9615588 -1.1796358 -6.1044664 -3.1397417 0.19443199 -1.5663822 -5.555141 4.671833 -0.41002113 -0.3923803 2.5571744 0.934637 1.263416 -0.17711285 -5.081427 -1.309621 3.8407812 -2.0489855 -1.3181762 -0.77298903 -0.49833366 -7.268298 0.5040497 2.579347 0.4347406 2.1569965 0.8354004 -3.2337477 4.4373207 1.0715156 -0.17289248 6.7479405 1.5375301 0.9793923 2.953659 -0.95971143 -1.2667714 2.2213528 -0.23747042 -1.633112 1.1853489 -5.5717487 -1.9331961 -0.33217317 -3.7581332 -1.2316421 5.6310086 -2.5840886 1.6445332 -5.179373 1.8454798 5.379383 3.3426962 -2.1988096 -0.9994605 -0.78255624 -1.8020253 -1.156357 2.1575913 -2.509932 -1.6977273 -4.7307677 -4.7930202 0.47764635 0.15706125 -3.6529267 3.2934952 0.19642517 -1.7158383 -0.15009746 2.442149 3.0381126 1.2608899 -0.11454339 -1.8866285 -1.2889873 2.700275 -2.050395 1.6706707 -3.6599727 0.091946274 -4.277211 -3.8134086 3.1347463 -3.5025306 -0.28854585 1.24144 1.1644688 -0.18277761 2.1753294 2.5469482 0.167048 0.32279202 7.345374 5.6446967 -0.45546192 3.610624 3.0977805 1.4055483 -2.031158 -6.3622437 -4.849063 -2.89011 4.480034 4.078804 -3.466636 0.78184015 0.71901006 3.8770838 1.2697201 -0.27203572 2.00941 4.2908783 -1.0059146 1.7793221 -2.7817514 3.7366545 -0.119737625 0.9803164 4.1495876	8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate is the conjugate base of 2,8-dihydroxy-1,4-naphthoquinone arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3. It is a conjugate base of a 2,8-dihydroxy-1,4-naphthoquinone.
10326	1.7248244 3.614435 -1.6475654 -0.6039498 -0.7302617 -2.048314 -3.792171 0.6475107 -2.3195245 1.234478 2.4152992 -1.6211108 0.49787098 4.2169375 1.173408 0.13788995 2.373056 0.83463275 -1.4007113 2.4340675 -2.8422034 0.8427642 -1.5934403 -1.8078678 0.2542461 0.40976784 -1.1355457 4.431966 0.027896151 -0.95357734 0.089208856 -0.36096483 1.3183279 1.1901772 0.94982344 0.5379865 1.6609179 0.6691254 -0.47141916 -0.20732045 -2.6603472 0.5804912 3.0982184 -1.5971029 -0.14928395 -1.8713428 3.0714982 -2.4809 -1.4711032 0.38932446 1.9128085 0.0020733327 0.4193141 0.28127134 -1.4000218 0.9516022 -0.99844754 -0.96857166 -1.7374225 0.41481295 -0.18106934 -0.015527099 -1.4286611 0.65798664 0.8220075 1.2207527 -1.2341672 0.5151876 -0.679667 0.14002845 -0.15304199 2.2228146 0.72755843 -0.9930031 1.3829052 -1.4235716 -1.0532932 3.4312701 3.070094 2.9412608 0.38848293 -1.3446885 -0.309788 1.5304139 -0.052525103 -2.1588569 0.6242875 -2.929285 5.7118883 -2.1268852 0.8281996 -3.1870105 -2.0320158 0.50634855 -0.30259848 2.062681 -2.052712 -0.45586112 -3.3417745 -0.10285769 -0.85300785 -3.6602044 -2.4340732 -1.0371388 2.1233442 0.63052994 -1.5042212 -2.498185 -0.2648634 1.0724683 -0.93938947 -1.6241271 0.14077565 -0.59268165 3.5594254 -2.2117524 1.3704398 0.30423 1.1249797 2.7209952 0.08132951 0.7983598 -1.8091834 -0.2465117 4.4361863 -3.2822723 2.0300791 2.1338222 0.42839062 1.8468658 2.3713644 1.3345028 -4.411522 0.5797818 3.0213768 1.9246378 0.053682953 -0.99197227 -0.12186941 2.2685437 -1.3812606 0.07004839 0.7195618 2.64281 1.3731813 -1.4375212 -1.8874559 0.75324553 -1.4641588 1.5483248 1.7089953 -3.0813606 -4.1998353 0.7018527 -1.060239 -1.0566065 1.1506853 -0.9528677 0.1277505 -2.9405534 -0.2642176 -0.36663023 -2.979531 -1.9219985 -0.24719426 -1.756304 2.5958664 1.3169806 -0.017486677 -1.3887429 -2.0886443 -1.211405 1.6047466 -0.220981 0.42707208 -1.174289 -1.2183299 0.14012316 -2.6766555 0.66632307 3.6294153 0.33636752 -2.2807157 0.10989374 2.193525 -0.10234065 -1.8182492 0.71604514 -2.2962818 0.78579074 2.9012356 -0.61913115 1.3255131 -1.6973324 -3.0872214 -0.6066289 2.2071807 -0.16640979 -0.4743232 0.17434615 2.8076937 -3.379785 2.02033 1.2534103 1.7629623 1.4547408 0.5109364 -0.68065506 1.2327762 1.9894078 -0.5092479 1.98988 0.3507604 0.6169714 2.784144 0.24729127 -0.4618961 -0.63550633 -1.0728636 -0.5756751 2.8692696 -3.4912977 -2.2018 -1.8167667 -2.1870248 -1.0243766 2.0828502 -1.2986629 -0.18208808 -1.2322441 0.7815063 1.8022505 2.14564 -0.17970175 -0.5946455 0.9080578 -1.0594083 0.7181206 0.25631493 -1.0920471 -1.6233871 -3.9373803 -2.8205798 0.71010137 -2.3351915 -0.9599682 2.3093648 0.7072176 -1.74068 0.20156142 0.28460807 3.2052135 2.8792338 -0.5486437 -1.6814163 0.3464672 2.3456175 -2.0165849 0.38167217 -2.57676 -2.5791662 0.53337324 -2.194827 1.173559 -5.055896 -2.45783 -1.3181581 -0.33345994 1.3667219 2.6321597 0.7461784 -0.48908788 0.107109785 4.548949 3.6705818 -3.087166 0.8316049 0.9253444 -2.1391978 -2.163106 -4.37768 -4.025272 -3.001616 2.2728224 1.0508472 -2.870858 0.7288313 -1.0141742 2.1498942 0.596648 0.010763779 0.5228143 2.4525402 -0.21011002 0.41040182 -2.728949 0.75271654 -0.86427504 -0.57636726 2.7144167	Indane is an ortho-fused bicyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a high-boiling (176 (o)C) colourless liquid. It is a member of indanes and an ortho-fused bicyclic hydrocarbon.
53481471	3.1233475 8.33866 0.49957526 -5.9355626 -2.1436644 -5.4983253 -6.042377 2.4286509 -8.638144 6.2761164 9.988168 -6.2017727 4.0237455 2.1482627 1.709161 -3.342971 4.6763773 5.3524795 -11.969216 2.6404767 -1.5519879 -2.5290596 0.4146279 -9.54398 -5.004942 5.453672 2.6108623 11.25717 -5.2684264 -6.147538 0.13778114 -5.1030235 -2.8337321 5.550738 12.026781 7.6822147 -0.48079267 8.57931 -1.4034882 5.5035424 1.1331238 -7.8875937 -1.1671245 -1.4270265 -9.000882 2.9224648 -0.7397264 1.8433381 -2.7993538 4.1676974 7.474411 5.161604 6.740984 6.1326494 1.9312636 -5.3158274 -1.0517092 0.8947817 1.4479821 -5.09531 0.26465023 -9.679363 -0.2479774 11.663897 2.8559346 1.040457 2.1811333 -0.46093255 4.506176 -8.550676 4.5280094 -0.32639116 -4.7418456 1.821438 -1.5215757 3.04141 -3.7038944 7.667015 4.0729175 2.4217474 -4.366529 0.03120853 3.0144334 10.105031 1.7191856 -1.6986859 -1.8952093 -0.10775995 10.247139 -7.836049 1.9856168 2.8005092 7.4829693 -2.2640982 -1.0003417 0.02852206 -0.90876853 0.56978506 1.4544629 3.324961 4.5382166 0.8823609 -5.3611965 -2.4110196 -6.484787 5.5937233 -1.9615024 1.8279287 3.9993298 6.7464237 -5.4300094 0.85004854 -11.282963 -4.835598 -1.3243943 1.2664689 -7.203665 7.3230567 5.7027316 9.583396 12.577949 1.2413342 2.1902025 1.2349758 7.9240084 -16.815748 8.497217 12.463926 -5.117609 8.148183 9.644923 -6.6035933 -4.095174 1.5543268 7.586362 -4.915214 2.8566396 0.38581935 12.219566 2.9871373 -2.7758627 0.8004023 2.922204 5.1251206 8.272215 -15.157056 -4.405136 8.705693 -7.6144557 -0.5725339 -1.053251 -2.7376728 -10.392814 3.1557698 -2.3950555 1.04636 0.7099137 8.919151 13.560211 -3.2211874 -10.18949 6.1879673 -0.9339344 -5.441039 8.102449 0.96533585 3.4529955 8.738219 -3.3848672 5.5339365 0.29786846 8.319217 -0.6204407 2.6825633 -1.7381815 2.2904863 12.182042 3.543331 -7.1539536 -6.477218 0.54727465 1.7600815 -6.2964907 0.5984936 7.7657094 3.2691963 -4.2810063 -2.0207124 4.4034824 7.06507 2.8704739 10.86144 0.65483594 -2.7597756 2.7794383 5.2639728 6.429804 4.0663333 5.855816 1.7984403 -0.5901693 2.0839086 2.0135007 0.09783284 3.0949707 -4.6419964 0.8207167 -4.438818 3.6260586 -2.1108968 -2.6069314 2.6785967 6.7461157 -9.200396 4.1136193 -3.5219095 -0.33951175 -6.565491 6.3670616 -4.164264 -3.475255 8.624461 -5.1456976 4.6038284 -15.741296 4.58293 -7.5973516 0.07391219 -4.867417 5.7373424 4.215443 1.5628108 -0.9648433 -4.9138117 3.1477587 -1.1253847 9.1062765 -2.9073577 -7.9841485 -6.0723963 -3.191652 -1.6525216 2.055703 -2.4239357 1.2097893 4.078052 -2.3734508 -0.54268813 -5.1153693 10.4606 8.674249 1.3025646 -1.4820356 2.9698703 4.025893 -5.59429 9.959638 -2.4999344 -8.163018 -5.028416 4.690527 -4.702795 -4.1293335 -4.0845313 2.3073854 2.927349 7.093821 -4.264477 7.729233 -2.891077 -4.308471 -2.3142183 -0.11270827 2.5495498 -1.0296773 12.140727 -1.0402536 1.4915658 6.532924 -4.8653846 -7.217032 5.9104733 -2.3010721 2.0096412 7.7600856 6.7750955 0.30390078 -3.8941803 7.3583674 7.249483 5.195564 1.4198499 5.557848 -2.1131299 2.8356314 -2.6241899 2.7025578 0.94106215 1.367358 1.9283148	13-HETE is a HETE that is arachidonic acid carrying a hydroxy substituent at position 13. It has a role as a rat metabolite. It is a HETE and a secondary allylic alcohol. It derives from an arachidonic acid. It is a conjugate acid of a 13-HETE(1-).
86290019	1.2844226 3.3510213 0.3807734 -2.6700504 -0.2166382 -4.416982 -3.6192636 1.0788294 -4.086744 4.6778336 8.254415 -4.1079545 0.88626194 2.4687567 2.9193132 -3.8407269 1.1055615 2.587376 -8.312601 2.5107965 -2.9114513 -1.4152416 0.20540966 -4.8592496 -2.9609063 1.3403264 0.28897592 6.702694 -4.4879847 -2.6911137 -0.9006268 -3.521627 -2.7894957 3.7753294 7.0402536 4.038763 -1.5959139 6.3632054 -1.251192 0.67200416 0.8073613 -4.1439424 -0.1437568 0.46650112 -4.9232326 1.3413085 2.0006874 -0.34974223 -2.4104607 4.367348 4.9262605 2.7087758 5.4592676 3.939916 0.2793189 -1.8260761 -2.9873505 0.76509786 -1.0461721 -3.3603528 0.95528257 -4.2202 -1.2912897 4.891855 0.27296108 0.7678802 1.82854 -0.62833476 3.00424 -4.0929947 2.7913556 -2.5115292 -1.4004165 0.44384316 -1.4407334 0.35058153 -3.808722 6.4282503 3.7337956 2.6313272 -0.892507 -0.20620407 0.19395767 5.0410156 0.526588 -0.4124581 -2.351142 0.69505876 7.1496005 -3.7117262 1.3590376 1.8527399 2.2804272 -1.0932908 -1.786083 -0.15540406 2.9160688 -0.83454186 1.0406561 3.3753412 0.30288917 1.4264834 -4.1560645 1.04081 -3.7009153 2.9727907 -0.5413062 -1.7914896 2.7157595 4.1018205 -6.623999 0.92928344 -4.680992 -3.1214604 1.1073962 2.3729284 -3.1427467 3.9049292 2.3219886 6.9368296 8.785244 -0.10941254 -0.43348694 -1.6846753 5.969665 -10.361981 7.004752 5.602166 -2.0829122 6.0457206 5.5249567 -5.3015723 -2.1988754 2.920205 3.730146 -1.4068829 5.105669 -0.7863375 5.883902 3.2531173 -3.3482125 0.36364773 0.63758457 1.1331934 6.9804344 -6.4346914 -2.7280567 6.6151695 -3.8232093 -1.3159825 0.87614375 -2.2171862 -3.0570595 -0.6224675 -0.93805665 1.6290905 0.5423101 3.6260207 7.369328 -0.87883717 -5.420023 2.617862 -3.1138902 -0.610186 5.5752473 -0.4153132 1.789967 4.902507 -3.7545173 2.475561 3.3366165 5.222118 1.018627 1.2037987 -0.6739472 1.1607656 8.117226 3.9094234 -2.7187147 -3.275125 -0.71541154 5.1338234 -2.828772 -0.32936177 3.6137974 2.3118079 -1.496004 0.012348836 2.6946309 3.7310786 1.6990906 7.2892003 1.4428709 1.0538156 0.49871773 0.78393835 4.3694944 2.2840621 2.1914005 1.3422098 -1.8429903 -1.9736617 3.4714856 2.4335904 2.7733405 -1.415162 -0.51925266 -2.3552148 1.4580641 0.9231406 -4.361412 0.43804505 2.2559373 -4.5649843 1.9537244 -1.2146304 1.0700654 -4.1968107 1.2556229 -2.1268816 -3.144869 4.2091527 -4.6735077 2.256485 -7.6401644 0.32428902 -3.6772175 -0.08158965 -1.266004 2.8444965 2.2209792 3.203875 0.2504684 -1.9210541 1.5069344 0.21952268 6.2674565 -1.5162573 -5.814949 -3.6553164 -0.49761376 -1.6429092 1.4040501 -1.771943 -0.53212494 3.3562753 1.8301361 -1.1797553 -2.5362139 5.462389 3.2834628 1.8547844 0.9609557 0.9431287 0.6590341 -2.7719517 4.23336 -2.4998817 -4.06236 -3.5462112 3.067224 -2.8120158 -1.4434701 -1.9488759 2.0357928 -0.9658961 2.48304 -0.13551062 3.7347162 0.564422 -2.1201208 -2.744615 0.2542413 3.5265777 1.8627244 6.1466117 0.5676309 -0.30392644 6.072567 -3.1054044 -4.4948015 1.8508317 -3.0970616 2.7481225 6.9799733 1.5990301 2.5845926 -2.9565885 5.686758 4.770356 4.66569 -0.15585637 4.209796 -1.6437144 2.7411785 -1.3320599 -0.012171492 0.9253305 2.1010792 1.6853786	(4Z,7Z)-deca-4,7-dien-1-yl sulfate is an organosulfate oxoanion that is the conjugate base of (4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate.
49831143	-1.9577386 6.0328174 -5.870322 1.1430233 -1.5953945 -4.538446 -9.6478615 2.2661495 1.3365691 1.7831053 7.3218975 -10.563668 -0.8273175 14.720207 -1.3630306 -3.475349 9.171712 2.086894 -12.776071 7.4567738 -5.215052 -0.08422017 -5.066644 -2.8095279 -3.8211827 -1.4457009 0.076564506 6.3579016 -1.4721648 -8.433046 -1.4294101 -1.7525593 3.4436808 9.987759 2.059176 1.3566703 6.1804013 2.31392 -2.209962 -4.550269 -0.9655807 1.6307611 3.83771 -5.3142686 -6.561205 -1.1091565 5.954279 -4.205726 1.462939 -4.941904 7.9294877 -0.89184976 2.9747005 3.3043482 -6.8215203 0.8518736 -2.0663934 -6.735263 -5.6552505 -5.9843235 3.2650697 0.6892736 -2.230334 4.5354652 -1.5747803 0.23691022 1.6128201 3.578493 -0.3873216 4.2567587 -0.4303432 0.07501915 -0.65759736 -0.29921913 -3.1054459 -4.6896 -0.87189686 7.1877675 11.794893 8.205825 5.0630474 -4.733353 -0.20409511 9.254429 -1.6021206 -3.7599716 4.9841547 0.8033294 12.7308655 -7.276175 -4.5148983 -6.813563 2.1180208 -2.2898247 -4.034827 6.8483133 3.4029746 -2.2600777 -4.821879 5.1279225 0.034867004 -3.75252 -5.5366898 3.0513856 0.5051318 4.8604636 5.4853005 -1.462292 -5.354681 10.311497 -3.710384 -0.06817397 -0.86742187 -6.299642 6.756771 -2.5390756 -2.204575 1.9279824 3.9320378 6.7351375 3.7688463 -6.019443 -7.1990066 1.1428785 5.2229567 -6.5757437 11.085536 7.6321325 1.8890097 8.302613 6.3486896 -3.7235174 -11.408143 3.6159582 14.615262 2.8762317 5.2249694 0.24898241 3.2042959 7.483515 -0.33618572 2.9233541 6.199082 3.8100433 10.256196 -3.8759234 -8.832607 7.971718 -4.0756526 -2.0020478 5.946528 -6.0824714 -10.207652 1.748603 -3.5758812 -3.1114457 4.540211 5.7766514 1.0290589 -3.6693983 -0.43540654 -1.1562214 -11.036315 -1.0878518 0.9504291 -9.004925 14.357694 3.0602653 -6.397361 -4.373611 -1.5011096 -0.107411444 12.617112 -1.6918789 5.5353813 -5.7558355 6.773286 1.6900446 -4.2734923 6.44661 5.4372487 2.4189253 -3.0603855 -4.8900013 6.57327 -1.9316306 -8.489318 8.13648 2.2513514 2.6352408 14.268589 0.0536319 -1.1071433 -4.749825 -0.0193101 -0.7721021 3.0648744 -2.342783 -0.010163933 3.8926454 7.4265437 -4.3490024 -1.1495495 -0.8616906 1.892626 4.12018 1.9766536 -8.3125515 6.9116464 1.7989626 -0.63833535 8.84026 4.979269 6.7033734 7.8153524 4.1839905 -1.8500608 7.108332 -8.152923 -0.15317683 5.8997016 -15.561155 -6.4111323 -7.430554 -8.20031 -2.5000954 3.735087 -7.142078 2.5154083 -2.6457677 4.7771716 12.292776 3.0061567 -1.9275478 -1.015945 1.2464261 -2.114161 3.938657 0.0010279119 -2.5661557 1.7233583 -11.75668 -9.733931 4.0381513 -2.543567 -2.7123036 8.517233 3.36732 -9.021075 -1.2045243 7.338832 9.011625 10.011024 1.1539574 -7.1284943 1.3283054 4.3664927 -4.5661983 0.36246786 -8.618391 0.5367459 -3.416055 -8.054285 3.8729107 -7.2307763 -2.860473 -0.028939351 0.6988178 1.7315997 0.6558349 6.1423936 -4.90007 0.124345884 11.518109 14.793432 -2.7593188 3.2415018 5.755937 -3.594083 -6.3636837 -10.16335 -3.425949 -9.617588 6.5836506 5.4495935 -0.7721708 -3.709705 -0.7425575 2.2232797 3.36553 3.1436405 0.99844706 14.816173 -5.9179845 3.9458568 -9.027148 1.2519187 5.6461587 4.3826504 4.059805	Trifludimoxazin is a member of the class of 1,3,5-triazinanes that is 6-sulfanylidene-1,3,5-triazinane-2,4-dione in which the hydrogens attached to the nitrogens adjacent to the thioxo group have been replace by methyl groups and in which the hydrogen attached to the remaining nitrogen has replaced by a 2,2,7-trifluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-1,4-benzoxazin-6-yl group. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide. It has a role as a herbicide, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and an agrochemical. It is a benzoxazine, a member of 1,3,5-triazinanes and an organofluorine compound.
25203532	0.67033833 2.5403903 -0.34029177 -1.361144 -1.3440313 -5.7919407 -3.2179363 -0.6225073 2.5204856 2.7463229 -0.37874418 -1.2548879 -2.064223 3.6888263 0.93123996 -0.15687126 3.1016176 -1.8602638 -5.005896 3.8514605 -3.239672 -6.1871758 -5.196486 -2.921993 -3.0688796 1.2636101 1.0738059 4.776562 0.27165097 -3.5898182 0.6557224 -1.1886605 0.04336901 3.2740195 5.633239 -0.3832674 -1.3165369 4.0740347 -1.3094794 1.4086099 -4.6473956 1.8863502 3.7636955 0.6544341 0.47821733 -2.9467566 0.7530043 -0.82729065 -1.7860374 4.579085 5.325222 -2.0242517 3.9470096 0.13994052 3.5497415 1.443842 -1.0042214 1.6941503 -1.509439 0.9361871 1.8603354 -3.1832678 -2.3132071 3.4474785 -1.5784236 0.38452214 1.4065794 2.8642678 0.44303042 -1.908547 -0.6106155 2.6342254 -3.5472295 -0.45536634 -0.43189877 -3.5767188 -5.160121 3.9132144 1.3557857 2.9723954 -2.838274 -2.407921 -0.062505886 2.5957627 1.8661554 -4.0148697 2.255456 -0.5936109 4.5364914 -1.60395 -0.5856136 0.45045286 -1.0198721 2.0398114 -3.0054324 0.2932495 0.89865273 0.2418156 -1.5787181 -2.1619184 2.7758586 -3.7966268 -5.4685173 -0.2914506 4.7442102 0.80966604 -1.80261 -3.3648117 -2.4388256 2.6709516 -2.1238003 0.7525218 0.89829695 -0.08402884 5.2512665 -4.259518 1.022346 0.95347863 4.333169 2.569034 2.4184349 -0.14420806 -2.8497434 -2.1904874 3.7488263 -6.348241 7.4454775 2.1107273 -3.1332207 2.4274256 2.5858707 2.190545 -5.4078913 4.5288525 6.8926215 2.412799 2.6514232 -0.102491796 5.3324184 4.9 -1.8742213 -0.3787884 -0.14004165 1.5921006 3.7845879 -1.1925297 -1.654841 3.907786 -2.7522998 0.14745325 0.78587675 0.26207218 -3.9842913 0.4115628 1.6656122 -1.1313586 5.6394567 1.3413279 3.8742638 -2.3443167 -6.4599247 1.3238704 -1.9221542 -1.0069146 -1.5032572 -3.1769648 7.583898 2.2119696 -5.0631404 -0.1541059 0.50018585 1.8642848 3.075996 1.2771673 -1.2793012 -1.3833027 1.028689 4.8823657 0.35045332 0.95966417 -0.8593284 2.1188498 -4.607247 -1.3707129 0.24745914 -2.9848168 -2.4170449 -0.110553816 1.6594568 1.467266 4.109785 1.8194628 1.4422472 0.84250855 -0.57868576 0.45480317 2.8876412 0.28337467 1.7234657 1.5018725 -0.45432678 -1.5675268 1.1748251 5.2486224 1.7246108 1.0184375 1.876862 0.08872576 1.2015303 3.6518004 0.50881475 -0.68635565 -1.2170182 -1.8900992 0.31679893 2.2282145 -1.388602 -1.4618948 -0.20411022 -1.7786573 1.4466699 -2.9201465 -1.4305863 1.9772261 -1.8689294 -3.7763329 -1.216512 -0.16809925 -0.56851894 0.50630116 0.85248643 0.90858793 2.1991355 0.07423307 0.3179437 0.35822204 1.6757386 0.22888786 -2.0009503 -1.8393133 -1.544279 -2.1083066 -3.312338 0.9700451 0.33191383 -1.8823284 1.5146723 1.3617797 -1.6103165 -4.124373 3.0734744 1.4847838 -2.0413048 2.782618 0.9682255 3.7221239 2.4926085 -4.191772 -0.30297917 0.874937 -3.0689604 -0.6641388 -1.3082027 -1.4081442 -3.3799586 -1.3085604 -0.36984515 0.55478436 2.849705 0.81151325 -0.31999102 -1.332249 0.5037745 3.7782526 4.4877915 -0.7071967 0.63791144 -1.258426 -1.0829543 -0.70822453 -4.194787 -1.8759803 0.6338196 1.4705908 1.5441418 -4.5642014 -3.5568821 -1.8085779 3.821985 1.0203136 1.2025864 -1.1042333 6.8430066 -0.42293513 -0.22741891 -6.864014 1.4781544 -2.6577632 0.6812014 4.0320153	7-deoxyloganetate is a monocarboxylic acid anion that is the conjugate base of 7-deoxyloganetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-deoxyloganetic acid.
71464501	0.6580621 2.4585402 0.4678977 -5.6765685 -0.124840066 -6.6650295 -2.2303548 2.7964876 -4.062263 3.1628416 5.9354053 -6.4637957 2.6532457 2.2479799 -0.021255247 -4.5905175 0.29917043 0.71120095 -9.929529 2.5851803 -2.9513428 -5.8086414 -1.7355337 -6.985337 -3.8469107 4.298341 1.9120044 9.066088 -3.1545424 -8.09892 -2.2457044 -5.2881894 -0.32410863 4.872031 5.7778597 5.4744616 -1.241324 9.622237 1.2500991 7.015578 -2.5855792 -2.5968528 -1.7826207 -2.0599506 -8.611239 2.1214726 0.664855 -0.13826668 -1.1109824 2.4476392 6.0537844 0.4194883 4.907232 3.2107687 5.180253 -3.061504 1.2780857 -0.52583075 -0.6161856 -3.068466 -0.031242967 -5.5858765 2.2406187 6.68642 -1.4463676 2.9561894 2.433502 -0.54143274 4.3163385 -4.299569 2.3064177 3.4580429 -5.826099 2.0986834 -2.395272 -0.14655352 -6.2239337 2.2455645 1.9541916 4.774157 -3.6373484 -2.5187922 -1.4848464 4.8244004 2.059216 -2.0083978 -0.42260185 2.8869824 5.51146 -1.6942842 -2.1145117 2.490659 4.3568134 0.9417789 -1.5524387 1.1601337 2.4287488 -0.5418881 -0.13385645 1.4477329 3.0379446 0.30499113 -3.2185962 -2.7662263 -7.3298187 2.208776 -1.5945075 -3.7927725 3.116731 6.084884 -4.176555 -0.42634037 -8.838706 -1.7555118 2.2551386 2.7648816 0.122546256 4.38125 2.5274558 5.5620227 7.687326 -0.8746241 -1.217142 -0.517354 1.4357672 -12.526235 8.012875 10.15509 -1.8280339 4.5325603 6.346819 -4.604706 -4.972891 1.7765532 4.280388 1.161013 1.545433 -0.2748961 12.599982 1.4940834 -3.1051486 1.3879075 1.0318679 4.3776603 8.410152 -11.756383 -1.406249 5.7119117 -4.726411 0.5741416 0.91584337 -1.2414012 -10.749356 1.5118642 -0.9753586 1.9668509 3.2549036 5.727792 10.713529 -1.9870868 -8.957861 5.753552 -1.4179163 -6.4192915 4.3829293 -3.8312988 4.486305 8.38608 -3.293525 4.3215013 2.9661205 7.4279885 1.0799618 4.380878 0.0012346879 -0.25574732 11.050744 4.1084733 -6.058515 -7.6328115 4.363737 -0.5835387 -5.6916237 -1.7285323 5.953786 1.8955451 -7.6736636 2.6405764 0.8820467 5.601583 7.8076468 10.199907 0.43648428 -3.072311 -1.0257517 1.0463102 3.8785236 4.464 3.0156834 -0.062456705 -4.9466944 -0.03778874 2.6373584 2.7130513 0.99631983 -2.8612769 2.2998269 -0.4087491 4.3666263 1.6336508 -2.4039662 1.1533132 1.3883901 -4.9867816 2.5839417 -0.69635177 -4.1392593 -1.4232786 6.414553 -0.9651701 -0.82023257 5.9703646 -6.0641575 3.4047675 -10.162957 0.5059743 -2.7710538 2.5909905 -3.0212617 2.9445338 4.1045313 3.2448606 -4.382244 -5.0697503 3.4524376 0.64618444 7.0082245 -1.9955603 -4.9927754 -1.1377274 -0.6044923 0.68419975 0.32910225 -1.7369081 1.8646823 -1.1410743 -1.1726676 1.0270032 -3.431514 2.6582656 4.963785 3.4242356 -1.1266996 2.3059494 0.06000334 -1.1008039 6.535049 -2.9615319 -2.5631676 -4.478468 3.3059762 -5.7925677 -1.3108354 -3.1825867 2.4359121 3.556102 3.264004 -2.772274 4.7834144 -3.0345507 -4.3704576 -0.79932606 5.6656823 6.0652213 2.6133327 4.335179 -0.60438013 -0.6257977 -0.0773516 -4.573301 -5.7867484 1.7076726 -1.3613863 -0.17061226 3.9512818 2.2209013 2.7223604 -2.355671 3.495195 1.2856233 8.8773365 2.4420938 4.263658 -3.4056692 1.2026702 -7.16161 -0.06281388 2.555272 5.252956 3.9621623	(2E)-7-carboxyhept-2-enoylcarnitine is an O-acylcarnitine having (2E)-7-carboxyhept-2-enoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
6971015	0.25928098 0.35926485 1.8276466 -2.284766 -0.51507896 -4.5632086 0.6231938 1.7735585 -1.39832 1.9101808 2.6335988 -3.150765 -0.1719915 -1.7984488 -1.7280169 -1.7574724 -2.7254324 0.33212355 -1.3955932 1.252402 -4.7731457 -2.7266893 -3.8647485 -3.91033 -0.51163924 2.9005716 1.3262235 1.0053328 -0.4447295 -2.1103668 -1.108773 -3.1030207 -0.120559216 2.1672468 2.2498925 0.7543745 -0.7268983 2.5126364 0.18921663 3.8691723 -1.4587971 -3.5635676 -0.955275 0.5049247 -2.3284483 1.373976 -0.22537716 1.4059211 -2.1441736 1.9783297 3.0026631 0.11484634 1.0773841 1.7404069 1.8652894 -0.72360814 1.2856797 -0.25009125 -1.061184 0.14359194 0.1534592 -0.9182844 1.8133497 1.56051 -1.6066221 1.7271008 0.5912817 -0.5194861 0.9237662 -0.46273577 0.49423784 1.8336928 -2.5892713 -0.9474571 -2.2270226 -0.30489302 -1.7720368 -0.665983 -0.84997934 1.8005309 -1.7715578 -2.001213 -0.97572696 1.3588428 1.4531353 -1.8541453 1.307987 3.12536 -0.73124194 2.4612017 -0.39406365 1.6794307 -1.2776073 0.4533757 -2.4364839 0.7378176 -0.014151961 -0.7148554 -0.7623635 0.36110508 1.6125634 1.6953763 -1.3846425 -1.1729007 -1.3091754 -1.1018554 0.60811824 -0.14306346 -0.028877202 1.969914 -0.29381165 -1.2698634 -1.9905667 0.7970258 1.7751272 -0.9695116 1.6422917 -0.10100639 2.1839812 1.4532737 3.035458 -0.3596232 -2.6325974 -0.5486392 -0.6837913 -2.4346323 2.999917 3.2950084 0.4199378 -0.18738744 3.2639961 -0.53595996 -2.3315032 1.4745706 1.4683242 0.1160883 0.67289966 -0.7783167 4.8239827 -1.0280093 -1.4172496 -0.10622159 2.5576067 3.7291577 3.489591 -2.3724353 0.2583383 2.5949078 -1.2898376 1.3606907 -0.4126095 1.6541328 -2.9761584 -0.55489504 0.6465427 0.050934136 3.1991022 1.2853428 1.907875 0.57687896 -2.4325447 0.69720864 -0.61474514 -2.6610417 1.0008774 -3.5018957 2.2046695 0.8692184 -2.2341561 1.8126707 0.17818461 1.8280673 -0.007724017 -1.2036036 0.35874987 -1.281883 4.286103 1.9992393 -1.5184559 -4.704428 3.1370375 0.051997833 -0.9721388 0.6883538 1.8750554 -0.4894536 -1.4133468 0.09288341 1.8416328 2.142796 3.4294546 4.532073 -0.88306314 -1.0352997 -3.8651915 1.437797 0.38629112 1.4727007 1.2129296 0.07091054 -3.1343665 0.06900778 1.9026965 2.271112 -0.3448932 -1.2854111 1.241804 0.51541734 0.6239096 1.8933114 -0.7072816 -0.42865 -0.75392836 -0.37085593 1.553342 0.575898 -2.541401 -0.6530859 1.6199142 -0.1238917 0.53317535 2.3021753 -1.1835216 1.1262605 -4.6613 -1.2365551 -2.2506897 0.22483848 -2.4535246 2.530063 -1.1847818 1.5563872 -2.6903338 -0.94114095 2.4481683 -0.8121228 2.5091512 -0.5164401 -0.21386316 1.0457062 2.623751 -0.016642518 -1.0098659 -1.2567134 1.1508973 -1.5381836 -1.423022 0.64373654 -2.778968 1.6981025 2.7767224 1.8848456 0.42429528 3.0729554 -0.9379703 0.5326781 1.6651411 -4.9991407 1.6372304 0.16069221 0.16540876 -1.7128482 1.1095937 -0.97176427 1.452138 1.2254691 2.728968 0.90227777 3.9500961 -1.03678 -1.6285427 0.8121763 2.6876485 1.7091601 3.0158157 -0.078393035 1.0677192 -0.27487886 -2.2775788 -1.4744649 -0.7436363 -0.61111736 -3.078885 -1.4329898 3.3022718 -0.77919 -0.36977333 0.20702834 1.7798262 -0.25145337 5.2357955 0.06845748 1.7798575 -2.3098888 -1.1926062 -3.403048 -1.2315958 0.1506095 3.7984223 1.493346	L-homocysteine zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-homocysteine; major species at pH 7.3. It has a role as a fundamental metabolite. It is a tautomer of a L-homocysteine.
485187	-4.186024 4.8874846 1.5010614 -2.2880282 2.0492005 -15.444855 -6.954276 1.8945831 3.845664 3.0652997 6.4349766 -11.690119 -4.61021 15.300618 8.879394 -2.160992 6.26996 -1.5895265 -21.153753 9.882983 -5.705223 -11.125376 -5.661996 -8.218434 -4.6088243 2.242692 -2.956656 12.17534 -1.9647318 -4.985164 2.8936098 -3.306123 6.1599154 7.5444293 8.152463 5.070314 -2.193624 8.867093 0.7825186 -2.9390326 -8.03025 2.2855356 -0.3643446 -4.947189 1.6632924 -5.1635804 8.825619 -3.2548864 1.6735766 15.116353 9.013388 -2.9794579 8.937709 3.7133925 5.8394527 1.25384 -7.984059 0.27532083 -4.645716 -2.049357 -1.12674 -8.005926 -3.6405115 6.855492 0.18437313 -1.7283077 2.8090675 1.7991976 0.30774453 -1.2388724 2.765883 -0.27379426 -2.9273074 3.7935724 -2.0386748 -3.7546327 -13.38267 18.169933 6.263308 6.379855 -3.3882627 -6.8602877 0.8247461 1.0489998 3.2143857 -1.498807 4.539371 -2.9662068 15.811609 -6.2611113 -2.8736641 -5.714239 -0.41106316 -2.3799667 0.5722813 -1.8424497 4.396982 1.9277517 -2.5197227 -0.03523566 3.5325987 -6.6951466 -11.833491 -4.3861566 7.7465158 6.0706644 1.4961827 -4.5205455 5.319217 4.3981543 -7.455547 2.3185666 -2.2284358 -1.3751211 15.296509 -8.067519 -2.21758 1.2187562 8.534945 10.639985 9.7715225 2.1770687 -9.580237 -1.9961985 10.557953 -19.02643 12.112151 11.368284 -9.510841 5.6423883 3.080238 2.4931736 -12.092345 7.7610416 19.791088 8.246668 1.6197307 -4.710103 10.072412 12.618086 -7.358549 -0.5444206 1.0293181 6.174657 18.51962 -10.432719 -4.823843 7.679696 -14.146358 2.035649 12.089886 -1.5500915 -15.624519 3.6186316 -4.475681 6.3214116 13.094503 4.6788683 10.321752 -9.570686 -11.478702 0.63565457 -4.944208 -5.4375257 13.382952 -3.5095663 20.751663 8.072416 -5.5501246 -2.7544181 5.0763245 8.11138 8.970494 -3.9651346 0.09353162 -1.1144367 11.066159 6.850691 -7.1270328 0.3288898 -1.0520065 0.33984432 -12.519969 -3.4842505 5.422562 -0.6645499 -3.5802784 -0.06146207 2.4832244 1.8547766 8.814445 -0.16448161 0.07061857 3.6105134 -5.08323 1.2422773 4.0381346 0.39236507 0.72711307 -0.52701646 1.4506322 -6.501477 4.4836855 8.875314 2.1617515 -1.4923093 -3.7030482 -1.2574637 3.1196222 6.208608 -1.5772264 3.5387025 -1.2196729 -5.3861537 2.056114 6.356973 -1.9984276 5.422376 -0.29477173 -5.5972013 3.2321882 -9.319149 -8.19011 0.03769599 -8.5038185 -5.515415 2.7271168 -3.064823 4.1488395 -3.0437105 3.7462358 9.316201 5.346162 -2.1963038 -3.942141 0.7654818 4.171052 3.2684526 -7.141257 -3.8356051 -0.2673769 -9.770166 -7.2782664 -0.7154036 5.705285 -1.0326147 5.904646 -3.145409 -7.012488 0.29633117 3.4352095 8.110855 5.2339897 3.5899508 -1.7652764 3.1291673 4.414061 -11.723939 -4.15737 -8.160344 -3.922081 -7.93936 -2.906765 4.8121414 -6.3364725 -2.21503 -0.42471248 1.6594709 4.507862 4.978044 1.4115137 -4.206659 1.2773074 8.798022 18.770367 3.6902611 2.5066988 1.9943384 4.0391674 1.9547249 -9.815227 -8.075718 -6.0301814 8.057835 11.223895 -7.4211373 0.8668089 -3.556223 13.22917 2.494415 2.6538074 -0.55129415 15.074927 -3.798624 6.877771 -10.89923 -0.6333486 -4.2143545 4.7606835 8.277545	Egonol beta-D-glucoside is a beta-D-glucoside that is egonol in which the hydroxy hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a rat metabolite, a mouse metabolite, a plant metabolite and a fungal metabolite. It is a beta-D-glucoside, a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles, a biaryl and a monosaccharide derivative. It derives from an egonol.
13736	1.713372 7.1251636 -4.3526616 -2.8977976 3.1373076 -4.390068 -8.368046 2.403309 -4.6479554 4.2998486 6.0720825 -7.444512 0.3488938 10.033673 5.062486 -3.8591883 1.6891016 0.44373494 -8.578484 2.7964041 -3.9054492 -3.2077205 0.87264407 -3.577781 -1.143384 -0.07461045 -3.4891481 3.3838272 -1.4782889 -4.942461 -0.30594492 1.6761723 2.7755432 4.7518044 1.1258442 3.4615867 -0.7898266 2.7052639 1.2075748 -1.9342253 -0.92240167 1.6037576 0.32727444 -2.5844548 -0.7228868 0.6215586 9.359698 -5.667774 -0.7366868 1.279347 5.96139 -0.69885963 4.7320166 3.4984345 -1.2312403 1.1184177 -2.45539 -4.7994275 -4.873298 -1.1293103 1.5547866 -2.3501778 -0.38955233 0.7222797 -2.7948048 0.7328198 0.60177904 2.2467892 -3.7360063 2.7623472 1.5114925 -0.2967722 -3.1878045 -0.83334136 -2.3484695 -1.7913412 -4.322782 4.8654566 9.405508 3.8947082 2.8986516 -4.36014 0.40474617 1.1028068 -0.073608555 0.6102539 0.3349897 0.3291251 6.161941 -2.7216835 -3.4590297 -7.0612173 -1.057937 -0.44337112 0.4861467 1.7246537 1.902909 -0.99380815 -3.5769033 2.0086892 -1.9998006 -7.1597905 -3.7997324 -1.2361608 2.955482 0.9685865 0.74844605 -3.3053603 2.8320532 1.4233754 -6.4938087 -1.2296383 -5.702348 -3.194338 5.6493983 -1.5130922 2.25452 0.46134368 0.14575437 6.508327 4.8477626 -4.4666133 -4.51986 -1.5869426 8.303813 -5.996451 7.840828 5.3123245 -1.3348328 2.8643882 2.6462376 -1.1659361 -6.498599 0.4119476 6.07121 2.604556 -0.77784204 -4.7991085 0.9067122 3.9931066 -2.8825576 -1.0874734 -0.5145185 3.179642 8.210769 -2.6221507 -1.4892739 3.2012105 -7.5706124 0.5585904 7.793866 -5.30713 -9.636178 0.9773087 -3.9351273 -1.78107 1.6273334 1.0111333 0.39833832 -7.5128827 2.3538914 -0.78387403 -6.0859594 -1.0176259 6.9362617 -2.8271618 7.767241 4.6440454 0.43103522 -2.442269 1.2247183 -1.2815982 6.706838 -0.6743483 5.0922976 -2.2380598 5.785435 -0.32786417 -3.2930336 2.5596051 5.005791 -0.22719158 -4.0913334 -5.6183043 4.3270593 0.38413832 -7.8848734 4.145359 -0.46520957 -0.8208969 9.902228 -1.7535594 -1.2102628 -1.4703854 -4.909039 -3.7838514 0.58001995 -1.1891491 -1.1765715 -1.6112432 2.7258558 -8.743245 0.96706676 1.1779363 0.0153120905 1.7186215 -0.5533768 -3.4380672 7.1776605 2.2080324 -2.8100655 9.814216 4.080002 6.1396136 5.6538444 3.4663463 -0.1542286 4.6748643 -3.7611527 -3.6826503 2.882898 -11.930157 -5.8565392 -5.2571464 -5.5570235 -0.43899015 9.15139 -7.1534486 3.5277445 -5.135118 2.3016133 9.111253 2.841148 -4.0081096 -1.0313177 2.3655062 -3.0165305 1.4159352 4.5106764 -0.8692432 2.6543508 -7.231065 -2.842816 1.139374 -2.5714643 -1.6608157 6.0065684 1.1198956 -3.3668816 3.3467572 0.4736626 5.9575167 5.8775363 0.28813395 -3.8275425 0.733879 4.0481997 -1.747577 0.8239473 -10.504067 1.1041514 -2.5540895 -6.7282515 5.9936604 -4.8240385 0.14492485 -2.848733 1.8964579 1.210637 6.9768796 1.4868325 0.80472535 2.786381 7.0431547 9.148677 -5.8952594 5.0805755 5.319375 1.0250791 -0.96632254 -4.5813704 -6.00547 -0.89306533 7.274821 2.5160592 -1.761821 4.4828925 -0.95289904 1.7923763 -1.4064444 2.002307 1.8024732 4.4489346 -3.3857317 3.2740903 -3.9984426 0.91305774 3.37712 -1.1015652 -0.28283367	3-amino-7-(dimethylamino)phenothiazin-5-ium is an organic cation that is phenothiazin-5-ium substituted by amino and dimethylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure A'.
25245649	5.2798424 7.5264263 1.9930947 -5.897357 -1.6758521 -5.478248 -6.119802 2.3545852 -8.624032 6.334146 10.881863 -5.300361 4.638645 1.6920407 1.0129926 -5.0734363 3.7282133 5.8167934 -10.378576 2.369994 -2.3051608 -2.4762588 -0.42334795 -8.366422 -4.9828725 4.493264 3.1254306 10.285684 -4.118451 -6.3805056 -1.1427717 -5.148431 -3.0490797 4.1644573 11.666997 5.606271 -0.46570313 7.5064054 0.43888563 5.0498576 0.9189025 -7.138448 -0.7946397 -1.5117548 -7.025127 3.2624574 -1.2599756 1.332976 -2.7617402 1.7919459 7.955109 4.4984937 5.705625 5.5325446 1.7565602 -4.7811775 -1.4229782 -0.5203818 1.077895 -3.4175663 0.5880218 -6.8722367 -1.8600299 9.387179 3.6139138 1.1301559 2.186904 -0.9356505 5.4906826 -8.381859 5.11543 -1.154862 -4.8422403 1.1437088 -2.404056 1.7654338 -4.1695123 6.8760204 2.7492063 2.3569324 -3.1236322 -0.11327292 1.1417614 8.44306 1.8461084 -0.21305855 -1.9033846 0.45230713 8.834719 -5.845623 2.751151 3.9137387 6.6094728 -1.7017641 -2.81271 0.044466004 -0.06420922 0.09525019 1.6865908 3.6792297 4.4315624 0.66748977 -4.857928 -1.6796815 -7.5093226 5.646235 -0.17069843 -0.15405233 4.2116685 6.349206 -4.4815435 1.3443596 -10.14247 -3.9989915 -1.0381806 1.8073133 -5.952597 5.221109 5.5381765 7.624593 12.532312 -1.1187857 2.2944186 0.61536336 7.21154 -16.406092 8.119844 10.849421 -2.12263 8.021859 8.466573 -7.2140656 -4.273781 2.7339077 6.726014 -3.1902943 3.2243335 -0.06753333 10.937416 3.2360916 -2.5384598 0.94510543 2.8882432 4.610831 8.283112 -13.487375 -3.4324744 8.064487 -5.8541985 -1.5539749 -1.1998909 -1.4450567 -8.826356 1.9999806 -0.78717595 0.054831237 0.430103 8.196934 12.417808 -1.7720537 -9.685752 6.1248636 -1.5439541 -5.3777943 8.16561 -0.0033673327 2.0991967 9.527168 -3.1562233 5.2419567 1.0034876 7.767703 -1.345566 3.3126636 -1.0084327 1.843961 10.853851 2.1293962 -5.022449 -4.824135 2.3110542 2.2862418 -5.09848 -0.8837248 5.65304 2.307681 -5.113558 -0.16031526 2.5051086 6.07212 2.8054833 11.130067 0.9956421 -2.009846 1.4143229 4.656635 5.7650166 3.4567175 5.259879 2.4604154 -0.98497975 1.6363118 1.9210144 0.9051268 2.0822632 -5.060085 1.1720196 -4.4797034 2.918535 -1.7561808 -3.637857 2.2452152 6.4183693 -7.5627956 4.1838503 -4.190258 -0.42486084 -6.3210554 5.7637076 -2.2426672 -2.4479082 7.9728327 -5.366406 3.446422 -14.011396 3.5424893 -5.582061 -1.4226627 -4.196978 4.3409653 3.4942224 2.2800198 -0.25512794 -5.051876 3.0564206 -0.58190036 8.101889 -3.620644 -5.626232 -5.700701 -2.0450108 -1.8345464 1.2341049 -3.5584934 0.29561085 4.52991 -1.0844312 0.6665744 -3.6393116 9.057354 6.651554 1.3774333 -0.8863184 1.1904802 3.1690178 -3.9651637 8.311053 -2.4435768 -7.8874483 -5.759548 4.3635826 -5.1689157 -2.560886 -3.8784318 2.293311 2.6083517 5.581743 -3.4000354 7.098851 -2.1090374 -5.2736125 -2.1578343 2.6518452 3.106394 -1.664589 10.52643 -0.051375184 1.6341827 5.445428 -4.4170837 -6.683363 5.2299576 -4.3049383 0.52858204 6.644011 6.7503 1.4489008 -3.7588413 5.811633 6.3669667 5.8660073 3.5142446 3.451944 -0.3898923 3.21736 -1.13363 1.556728 1.7275946 2.6825404 2.251173	Colnelenate is a oxa fatty acid anion and the conjugate base of colnelenic acid, arising from deprotonation of the carboxylic acid group. It is a straight-chain fatty acid anion, a long-chain fatty acid anion, an oxa fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a colnelenic acid.
25227611	-0.6930633 2.5136232 -5.1311855 -4.766634 -3.7140434 -6.52552 -5.559174 3.3270016 0.23113766 4.7765756 9.306793 -9.434307 3.5002654 14.774326 8.367799 -1.623762 8.371645 -2.0723624 -15.479487 0.060765237 -0.88088655 -7.6872563 -3.983036 -8.916851 -1.5130899 -2.2525473 2.4642386 16.429111 -1.9521894 -2.5553496 2.1308224 -1.9695754 5.945659 3.949038 5.3419394 4.174047 2.3468733 3.6099675 0.5747613 -4.8770766 0.70994467 0.7800318 1.1251373 -10.414502 0.81564844 -4.0950074 7.5705957 -5.3910007 2.8792021 9.172151 7.1165204 -4.555756 7.372436 8.507412 3.230127 3.007214 -8.783967 -4.148216 -4.160507 -3.275625 0.41620538 -3.7856057 -2.9678776 7.763165 -3.7284842 -0.9330592 4.1460776 2.7415316 2.8672428 3.0984795 4.4777236 -0.17945279 -5.7835307 0.57578504 -0.6261772 -3.8622396 -10.820672 10.067215 11.072012 2.258292 -1.5386893 -2.852333 -0.8717888 1.6416552 1.496804 -3.050537 0.21509388 -5.8285246 9.836908 -3.053201 -2.0149782 -3.4084563 3.2899506 -0.5498475 -1.006628 2.191398 4.0005665 2.2112892 -2.763473 -2.759953 2.9514117 -10.59436 -12.0714445 -3.1783063 5.1416135 4.321574 -0.9701865 -4.1516013 4.4227424 -0.8027009 -3.8550682 0.08077513 -5.939098 -3.93063 6.308778 -8.7463665 -0.49420583 0.6378653 5.7844806 11.739504 6.071383 2.5193594 1.4996696 -1.1435122 8.11575 -13.928521 8.901792 6.5424414 -5.2090898 6.321354 3.367237 1.8152082 -13.72311 3.613724 14.20998 5.532971 -0.9870253 0.38459706 12.506134 12.667847 -7.290905 -2.9117973 -2.680474 7.652344 8.925192 -15.885594 -1.6092469 -0.13966268 -13.185902 1.9840693 1.7705202 -2.4165444 -20.027758 5.628279 0.8315352 0.22602253 8.713341 5.8917174 5.46653 -9.9854355 -10.170165 2.524815 -1.9467561 -7.8303804 5.217256 -1.6735125 9.2420635 9.830047 -5.53838 -4.6006975 0.01286985 6.8063483 6.510283 0.19896594 -3.6605167 -3.257971 7.2815504 7.966738 -5.0182376 1.9333947 3.2965536 -1.116483 -11.824363 -4.9986453 6.401898 -2.23133 -6.4261894 1.057168 0.58741283 2.0087028 3.888145 3.7134018 2.1649885 0.4466133 -3.6099527 0.7428939 5.4671397 -4.4259686 1.3326589 2.5435667 3.7183783 -6.6486444 3.6902697 5.939144 -1.2073218 -1.5642581 0.261004 -5.9595256 5.0494847 1.530128 -4.862083 6.1543713 0.73719823 -6.4330006 4.0643744 2.688916 3.404179 1.6035023 1.3295935 -3.4127662 3.1839037 -4.5732675 -8.481893 2.3331256 -9.009628 -0.65786505 3.974632 -1.5681119 2.0509732 -3.528467 6.3502154 7.1711006 1.8787131 -3.4944546 -0.6593921 0.9351771 -2.6521306 -1.3626287 -3.093064 -6.023855 0.060565338 -5.139967 -5.0804243 -1.4445202 -0.09933327 0.25315458 3.731628 0.8486165 -4.281757 2.6310062 1.6357478 8.084817 2.4530544 2.878495 -2.4673615 -2.6699376 4.6749554 -9.34581 -0.7719233 -4.6843696 -2.21973 -8.851111 -6.1092224 2.8344107 -10.597489 4.17112 1.0065832 4.370165 2.687762 5.2361274 1.2941477 -5.2248454 2.2361596 11.86212 7.6343737 -3.1369863 4.2210593 8.632847 2.7787085 -0.35446173 -16.35258 -0.36481297 -8.521176 5.905501 7.3693333 -7.8211656 0.20005465 -0.56174374 12.176449 4.001292 3.4729204 2.59926 10.284881 -0.3489471 0.47886026 -8.262089 2.6030724 -1.9605559 1.7250799 4.0647864	Lespeflorin G5 is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methyl group at position 8 and prenyl groups at positions 4 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of phenols and a member of pterocarpans.
91849454	-2.7676702 8.924293 4.727679 -0.06839885 0.64536613 -23.819376 2.5308506 -1.4898473 14.825555 4.5777783 -1.8035537 -6.357728 -12.653318 10.897878 6.424601 -2.2629583 6.9520397 -9.80268 -29.570133 13.230947 -6.8743896 -17.561594 -12.414343 -5.145935 -11.34792 3.3906262 1.5410641 6.778403 2.550514 -6.3316274 2.7327182 -1.3801711 3.5005887 10.194463 21.3857 -0.9815632 -6.129726 11.336694 1.9226024 -0.31551495 -14.118531 3.627897 -2.7851322 1.1824307 -3.0199032 0.20628217 -1.2615416 7.8014956 -0.6056697 24.869051 7.6343055 -3.5730538 11.660811 -0.28267968 17.729773 1.2511684 -5.379547 11.200256 -4.457633 -1.651506 4.5003457 -8.810677 0.4209411 6.6667852 -6.5020485 -1.0264596 4.14416 6.0510435 -1.9318471 -10.13004 0.65907276 5.353305 -10.621625 5.729119 1.164296 -8.070497 -18.998226 13.876263 -1.4168141 2.7526484 -9.8471775 -8.098571 -5.662954 3.1431713 5.5753736 -1.7790229 11.0537 2.2501838 8.143002 -4.467466 -1.2498723 -1.3259256 -1.0202208 2.2167056 -1.3435915 -6.0092235 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690908 -15.675678 -0.009830199 12.539876 5.804917 -0.35735857 2.8706613 1.8010126 3.9824848 -8.510967 7.849776 6.359207 -3.129956 17.194714 -11.685908 -4.9726963 5.4839735 12.363858 8.860176 11.313977 3.8626952 -13.792889 -4.4667654 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.9346115 4.1060452 -13.205128 17.996773 25.475784 5.8183584 6.9131503 -4.1504536 16.19768 16.069403 -10.216078 0.3692842 4.982234 3.7721028 25.00434 -6.244418 -9.959959 17.836977 -15.197035 2.841467 11.312936 4.7747188 -10.966611 4.1883807 -0.89238656 7.1595297 21.604185 10.640278 21.880085 -5.749275 -20.186941 2.3481574 -8.8916025 -0.26268715 6.3845406 -2.47151 33.420555 8.366242 -11.492623 -0.85150766 9.60824 13.641921 8.654391 -2.7280657 -3.7479196 1.8112841 12.680931 13.07849 -2.9099698 -0.79655457 -13.672088 2.506515 -11.8530035 -0.54112345 0.7833087 -5.5562134 4.5423055 -9.978343 3.5980017 -1.7908063 7.237757 6.4749513 2.59416 8.333598 1.3906658 8.710759 1.6800828 1.0755742 2.2909007 2.3216934 2.4755661 -0.87251014 6.6466875 15.423355 6.629505 -0.7406133 -3.973679 0.9307989 -0.12691474 9.631726 2.8661907 -2.5883925 -9.815219 -4.7480407 -6.842365 9.293839 -1.417268 1.2834573 5.0245347 -8.380707 -3.0995781 -3.2961931 0.7515592 11.088757 -4.1770487 -12.4193945 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.951567 4.4055433 3.213666 -4.0082607 0.6980285 13.389868 -0.7427129 -15.791159 -7.26673 -5.493869 -2.839962 -2.110653 -1.2566277 10.519646 3.674815 1.850307 -8.261328 -2.4552393 -3.6316423 3.915678 3.8083992 -8.623289 7.648544 9.128889 10.597987 -0.2289367 -17.344364 -8.135872 5.610282 -10.033368 -6.2744293 3.0227146 -0.4648986 2.0203261 -4.477711 8.769501 5.059352 10.8130455 -1.006665 1.2385703 0.2820777 0.30472773 0.34350494 17.867342 16.917974 -1.165194 -7.872504 7.916541 7.2979765 1.2602175 -4.6192713 2.0765831 0.21800804 11.184883 -10.191344 -7.7313104 -6.05657 14.5208025 4.803972 3.2838004 -6.4846163 20.266369 -1.693293 4.509104 -16.371937 -2.1492662 -5.132756 8.917708 4.057968	Beta-L-Fucp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a trisaccharide that is lactose in which the hydroxy group at the 4' position has been converted into the corresponding beta-L-fucopyranoseide. It derives from a lactose.
160019	7.0583715 7.945193 -3.7029667 -1.8987036 -2.627574 0.5769895 -7.499635 1.1372207 -5.8100095 2.894195 5.2566795 -6.016934 -2.1240723 10.784422 -0.3271085 3.03959 10.13489 2.4227905 -3.198746 5.635447 -5.9330626 1.1685433 -5.950829 -4.105387 -2.4659536 2.2643614 0.2801181 10.815105 -1.1739234 -0.084783375 1.9981111 2.4688385 3.0785685 5.658937 5.1877303 -2.7077606 1.3791338 0.3444035 -2.0954063 -2.18609 -5.689154 2.2023323 6.998 -1.3906491 1.0730261 -0.7809818 6.029506 -4.693676 -2.0387952 1.4435924 3.491365 -1.4234095 0.42862877 0.25080645 -2.4151335 4.232582 -1.8608859 0.8765849 -5.6819515 -0.6228889 2.778833 -2.1528323 -2.5260084 5.910617 -0.15292674 -0.03287225 -1.4010278 3.8027508 1.5354872 -1.8809125 -1.8008639 3.4137087 0.13751456 -4.1056886 3.0309238 -4.2846866 -0.88048816 11.95493 8.3900585 5.4749384 -2.4167492 -5.34036 -0.5425999 5.64695 3.7029188 -5.580866 2.0430362 -4.7966056 13.832871 -6.83048 1.2309091 -5.819744 -4.0908484 1.7248352 -3.6138978 8.271266 -4.7434473 -1.7067603 -4.6712313 1.1131074 0.5319577 -10.855837 -8.964567 -1.468367 7.737632 1.7038653 -3.8418784 -4.6983023 -3.494892 5.2798815 -2.802338 -0.6766485 2.4563828 0.4079163 10.493947 -8.663159 1.1277063 -0.9049201 5.290703 7.1877003 -0.61443466 0.6464645 -6.3663716 -0.9740381 8.591582 -7.624424 8.321116 4.1661253 0.19148836 6.6840243 3.844946 2.263449 -12.809069 5.317073 11.0615 2.79445 3.408264 -0.92597055 1.717638 7.2854257 -2.054468 -1.6939602 2.162321 6.9757257 2.1708088 -0.99378 -4.6910815 7.660013 -4.1447396 3.6557374 0.5087197 0.4059544 -7.5232987 0.2706355 -1.7533009 -3.328185 5.250832 1.4044764 1.626069 -6.6185136 -3.500437 -1.3071707 -9.865435 -4.327176 -3.6106842 -7.0005674 8.439089 3.1517916 0.019627437 -4.7203703 -7.2048244 -1.8896371 6.073665 -3.1289346 -0.12150723 -0.9169276 -4.22794 3.4735942 -3.3291032 4.570354 5.012188 0.44344193 -4.8651323 0.1481551 6.22009 -3.2854574 1.3212574 0.08949698 -1.8250265 2.1645484 7.8968606 1.47035 5.154677 -3.7435412 -6.380666 0.6119651 1.8730351 -2.7660906 -1.4636089 1.6544179 8.113018 -4.064676 2.8487978 3.2695482 4.168445 6.356477 0.8824867 -0.50810456 0.8084903 7.2425966 1.4130543 2.4189143 -0.20111272 0.7576393 7.544443 1.5807011 1.9485459 -5.148308 -4.847653 1.2008786 7.9154153 -8.974138 -4.198761 -6.8367734 -2.1195507 -4.070136 1.704057 -5.66533 -0.98034203 -0.26075885 -3.349886 -0.4081362 5.135879 -0.09853749 -0.58401334 3.3956463 -1.5678962 3.33997 3.0703075 -3.422606 -1.3138356 -9.842833 -7.9631314 2.085783 -6.1225843 -1.3575851 4.194541 4.762201 -3.093881 0.49065474 5.403089 4.9095883 6.0700164 1.644735 -4.892579 4.989897 5.943441 -7.3721213 0.82978797 -6.906027 -6.758657 0.6589757 -6.0874486 3.4764092 -11.009167 -2.5409172 -2.6470554 -2.548589 5.1317096 6.78558 0.746727 -1.1879654 -1.9085047 7.046591 9.653049 -7.138068 -2.0629861 -1.3367653 -5.1716995 -5.193854 -10.615801 -8.142238 -6.1047616 3.486896 0.97467285 -8.570518 -2.174125 -3.6176202 5.627176 0.38457847 -0.41434658 -2.4243708 9.160657 -0.56686294 0.55438566 -7.221302 2.1485076 -3.0910625 -2.0105634 5.7666664	Tetrindole hydrochloride is a racemate composed of equimolar amounts of (R)- and (S)-tetrindole hydrochloride. It has a role as an antidepressant, an EC 1.4.3.4 (monoamine oxidase) inhibitor and a serotonergic agonist. It contains a (R)-tetrindole hydrochloride and a (S)-tetrindole hydrochloride.
9777579	-0.7325387 4.6759424 -6.836291 -3.2878847 -3.3714387 -8.878288 -5.685472 -0.40111536 -0.64887065 6.1336865 2.2531314 -6.161667 1.5978668 3.1791992 -1.364234 -3.463435 2.7549138 -0.69108593 -8.30231 6.4169283 -1.1123053 -5.800914 -6.945924 -6.674287 -4.4861665 -1.357811 1.1026427 6.352611 -4.49451 -7.9597406 -0.13192388 -1.4394135 1.5603088 8.584655 4.548178 4.323661 -3.1956182 0.6599046 0.6444552 3.263074 -2.8916872 7.199534 0.9030294 3.0897648 -4.165949 -3.6250608 7.495571 -6.218933 -3.4039323 -0.8354708 9.834167 0.21393234 6.2744813 5.4736695 4.6135273 0.5857828 -0.38722572 -2.8089764 -2.8256907 -3.7695591 2.2164013 -7.3532705 0.050850034 7.8593597 -7.3692803 4.323473 3.7701838 2.781608 -2.0079994 4.823911 2.872765 6.4115515 -13.167669 -5.364497 -6.5531564 -4.473136 -14.644748 3.2938004 7.0610414 9.098955 -4.2958717 -7.7255416 -0.91090995 6.44402 0.9228878 1.0799674 3.2821333 5.8492804 12.862639 -3.8626273 -10.158287 -1.9159429 -1.585104 9.329725 -6.7626743 3.256528 6.5574875 -3.0672169 -1.0212148 0.57582164 6.8351088 -8.848023 -9.587464 -3.8696547 3.7452087 -3.683052 -0.667346 -5.3425236 -3.0253193 9.147429 -1.8449274 -2.2688646 -12.886088 -3.1172602 6.4480214 -2.2810178 5.599089 2.522744 2.1025684 6.0723405 4.4180326 -8.001639 -3.7925673 -0.5981227 7.954225 -8.67161 16.844263 6.353508 1.3175216 8.912425 7.508591 3.0017009 -11.988663 11.251987 11.7840605 -2.151325 1.3572899 0.3659401 9.687515 6.2867117 -4.0088854 -1.8025044 -2.8220825 2.7311592 12.254604 -8.515682 -3.5738394 11.151277 -8.899381 0.2809136 4.7987213 -1.3664755 -7.8504753 1.0120095 1.7229971 -2.6011517 8.630265 4.7290354 6.589647 -9.34983 -9.702435 -0.61420995 -12.926574 -1.8157637 1.4171599 -9.890322 18.6286 7.7472835 -5.0951777 -2.4994235 0.7479394 -0.020533323 12.368424 3.310846 -0.121728286 -4.49434 8.624651 10.779212 -2.0422118 -0.72869956 3.43726 0.4452996 -2.6960216 -5.6233077 2.359973 -4.0942354 -4.384052 5.0250425 1.0194292 -0.9863912 14.612932 0.34590387 5.582249 -1.4646953 -4.5116334 -1.2599819 2.8940907 0.4099124 0.71742606 -2.233264 -3.7760289 -10.425245 2.5622497 8.617004 0.32678404 0.79583585 4.4651585 -2.5344405 7.0754313 2.9281576 3.9939861 1.0709369 5.769126 5.9449673 4.35091 9.210872 -4.9572263 1.6832992 0.8443012 0.037292834 4.9325676 -6.4865723 -5.595852 -0.39854074 -13.061222 -1.3093226 5.556495 -2.990261 -5.9940224 -0.7351502 3.3386977 5.5552225 -2.6094875 -4.1301446 -0.04027006 4.217027 0.25959995 -3.0559335 -0.076273076 -0.45166913 4.116669 -6.0374303 -1.7569858 -2.4275613 0.14886598 -3.8951302 6.0418115 0.81764203 -1.0871948 0.89216936 6.6452665 6.196699 -0.72531027 -0.007823244 -4.2440453 5.138784 3.963759 -4.620572 3.1583288 -5.78608 -1.0835702 -6.5597744 -7.5918746 -1.6738145 -3.101166 -1.4139699 -1.8925669 9.078598 4.288181 3.3997228 -2.4633794 0.9644838 6.2953043 8.935812 6.831841 -6.1554317 1.3215387 -0.9154249 -4.9021177 -0.47095612 -7.020226 -1.9400545 -3.44907 2.4200878 4.0332355 -3.612028 5.3728304 2.044989 0.42952025 -1.808384 8.492309 -3.5974815 6.5976825 -2.3614023 2.1585863 -12.1552725 -0.4319785 5.2731075 2.295627 4.277042	Cefotaxime(1-) is a cephalosporin carboxylic acid anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is a conjugate base of a cefotaxime.
52940771	2.865069 2.34416 -2.9834998 -1.0704134 -4.0931487 -0.6981267 -5.311773 0.44114715 1.3990926 6.156517 5.0690165 -3.1477954 -1.1498187 9.162752 3.8735652 -2.0876174 7.4587283 -1.019557 -6.549843 2.5115018 -2.10634 -8.593539 -5.2124176 2.0922732 -2.559249 1.4941192 -0.5777967 8.068233 -0.30672637 -6.601866 0.9449396 -1.3283603 -1.2821538 4.304711 5.3661065 0.93389463 -0.30546847 3.065983 -3.1543527 -1.6676298 -1.8802836 4.2876315 9.491416 -4.352427 -0.8021102 -2.291666 0.996693 -1.4791113 -0.93342686 3.3580077 5.0618215 -4.1542377 4.4243393 1.1359168 -0.13032052 5.367852 -1.0123143 2.0742524 -1.6120483 -0.31418744 6.799625 -3.3762507 -2.753434 6.1336293 -2.6035347 -2.7312028 2.2211018 4.211506 -0.81628656 -1.0709517 -2.3487167 0.2603367 -4.415808 -1.4838183 3.5054064 -1.712322 0.9397849 5.660978 3.7801294 4.28205 -0.54099804 -0.76299316 1.4379811 5.140515 1.4432371 -3.2801137 1.7962577 -4.7547164 7.169328 -3.0807462 1.7822877 -0.5290992 -1.239821 -0.04196958 -0.3511452 4.8040185 -0.19736846 2.6050606 -4.671241 -2.7811306 -1.3664908 -7.8925047 -3.8822129 -0.11239551 4.765632 2.5832672 -1.8363957 -5.673235 -1.4440092 3.1782072 -4.634169 1.4755752 -0.47425073 -1.5823764 5.3493643 -1.9544353 0.6981356 -1.989063 3.0444622 5.21827 1.8074062 1.1392748 -1.3893578 -0.21901093 6.2886252 -7.8225484 5.478552 1.3285546 -1.4392151 6.177846 2.735346 2.312739 -6.0709324 1.1619083 6.894076 2.6716726 1.8037429 2.4895465 4.132696 6.6822076 -2.0285716 -1.8055263 -1.5035055 2.5258594 1.7936733 -4.6054225 -4.4677973 1.523723 -3.106516 -1.6662109 -1.9344103 -3.3525262 -6.8767962 1.750549 1.4553003 -2.4393222 2.4072123 2.9525604 2.2770996 -3.4969509 -1.4466188 0.77858675 -3.5064375 -2.693826 -2.148749 0.58396953 5.3226733 2.701226 -6.5059524 -3.2646818 1.5180161 3.5727775 0.8259115 0.43732062 -1.2933713 -1.8730218 -0.34145826 4.3280063 -0.423403 1.9990267 -0.9833249 2.909262 -5.270974 -1.1061702 2.0539584 -0.026434734 -7.361693 4.658605 0.58809304 1.2661021 3.9451613 2.1266959 0.5615522 -2.1459565 2.162829 -0.91603595 5.1085005 -0.6468269 1.1999761 1.763444 1.0795668 -2.0155613 1.210169 5.6134424 0.22990498 2.82254 4.020265 -2.626676 2.9482136 3.034113 0.45549357 2.3421228 -2.0318255 -3.488407 2.3398976 -0.40582776 -0.39073408 0.17908132 -0.7425787 -0.6149411 3.2433245 -5.292032 -2.7808385 -0.71965337 -2.1901832 -4.500211 1.5547335 0.6323132 1.8616415 1.7286377 1.1556329 3.4814873 4.0373898 -4.3768396 1.5753517 1.0095313 1.68539 -0.31322467 -1.4144292 -8.263121 -2.064507 -0.16786602 -4.9577937 1.4768102 -4.2862554 -2.9836588 1.1489171 2.6499116 -4.300484 -4.6584806 1.2201229 2.6334405 0.07983293 0.4133126 0.42661548 3.2120447 3.6583402 -0.8709958 1.0217237 -2.3278778 -4.3734164 0.90875673 -4.7544036 1.3310989 -4.3204055 -3.063931 1.01282 -1.4200829 1.2131611 0.3607337 1.8785591 -1.0168256 -2.6335967 5.6884913 4.084784 -3.217108 1.1635132 4.05879 -0.7882252 -2.6464317 -7.312421 -1.9980838 -1.284202 4.1830893 2.4064617 -3.5018191 -6.4661956 1.973641 5.015454 3.3467174 2.0850816 -0.1169817 8.820492 1.2039518 -3.1068819 -7.543581 3.3614876 -1.5477282 -0.9452989 4.9408336	Zerumboneoxide is a sesquiterpenoid that is the 2, 3-epoxy derivative of zerumbone. Isolated from Zingiber zerumbet, it exhibits inhibitory activity against nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpenoid, a cyclic ketone, an enone and an epoxide. It derives from a zerumbone. It derives from a hydride of an alpha-humulene.
72193802	10.170463 27.0191 6.301545 -12.730975 6.188066 -28.932615 -9.065185 17.044382 -4.5885496 20.234467 28.083296 -20.091562 4.9726324 9.262114 7.534181 -11.391805 11.91161 7.248028 -44.050423 15.470939 -19.55223 -17.903006 -17.176455 -27.594118 -21.394842 13.62111 6.21974 30.297441 -12.983898 -19.236866 0.625732 -5.0221205 0.009006053 19.971985 33.47853 15.594503 2.6940885 29.607744 -0.32736343 8.746597 -9.209615 -10.932995 -7.70944 -9.614942 -27.557253 3.05337 5.944486 2.2243943 -5.0302076 14.0626335 28.586733 5.803743 19.581745 17.018578 20.500082 -13.160243 0.48099226 0.40721983 -6.5069194 -17.840631 4.0092764 -22.119556 9.681497 30.608463 0.2111105 0.5793321 6.1959524 1.0916336 10.70583 -7.01688 4.558127 3.7064815 -25.1742 12.560064 -2.034654 7.1658545 -20.53053 18.948273 10.518207 8.690376 -13.793866 -7.691379 2.5078437 21.13173 3.880818 -3.1443143 10.637101 5.6168423 28.38579 -20.402807 -1.3276132 2.7806265 17.405397 -0.06447965 -8.095063 -3.3318653 13.475472 -2.1357565 9.3753 9.729093 15.236637 11.785032 -17.449387 -2.2968392 -9.76062 5.311058 2.4644969 1.3370005 13.3020115 29.864662 -22.698978 -0.39001778 -24.033411 -8.464789 12.847458 -1.3561962 -11.79073 10.538717 20.968594 24.496918 33.04251 0.19641478 -21.35339 0.61731404 20.983618 -42.757736 37.260204 29.20065 -9.034801 31.83504 24.119276 -9.349613 -22.012974 22.153532 35.13607 -5.2170024 12.779713 0.6107021 38.679478 20.392038 -5.484735 -4.2870126 8.158631 20.701809 36.290344 -39.7802 -12.307776 37.60837 -33.10442 2.2514603 15.2720785 -1.8947091 -32.772213 7.1993933 -11.488717 8.338334 19.072672 30.115278 39.76981 -15.246494 -25.049856 7.449064 -24.104002 -15.497024 19.8238 -8.335477 31.622583 24.05813 -18.844896 4.6144176 7.73532 20.093615 10.568297 -2.722509 0.46993724 -3.9501736 37.111576 11.32709 -11.899312 -10.9199915 1.5448626 0.28642684 -11.005752 -2.0759575 23.701178 5.2691264 -5.4518614 -6.6461515 7.6765556 6.4301977 16.424936 23.619598 3.4357867 -6.733 -1.3046093 14.242661 8.771382 1.1568294 4.927727 1.7356472 -9.059246 -8.249592 15.043832 15.006084 6.478685 -4.3704453 3.1998737 -8.847694 14.113139 9.327633 -1.3639169 7.433835 9.400315 -8.190736 4.9825835 7.3065166 -5.540944 1.5195601 19.647802 -6.8045278 -8.345444 2.606919 -14.970122 12.344689 -35.04134 -3.6624446 -14.87809 -1.1365485 -3.5357876 5.469819 4.0486712 14.395853 -8.680722 -10.643867 0.9280733 1.6111709 28.957344 -6.969109 -12.065951 -10.512438 2.3828158 -2.5781553 1.3217573 -7.884957 11.531866 4.992504 -0.16660088 -9.433991 -8.490291 13.800548 22.831268 8.296541 4.155894 3.5096893 1.9208801 1.871024 14.767044 -25.520687 -15.4289665 -9.13547 0.8158781 -14.391406 -9.094795 -7.251184 9.661792 -2.0315146 15.987545 -2.9467492 18.17267 -9.179021 -6.565199 2.0102196 11.790681 0.017779335 17.805527 21.267326 -5.3200264 -11.707215 10.103226 -3.874105 -6.3959107 -0.20703112 -12.943094 1.8275399 20.095043 -0.3579366 1.9072924 -11.257505 16.379211 4.5586514 18.622936 -2.1102278 19.404028 -5.87592 7.8065734 -18.22689 2.381685 9.325019 7.414939 9.383013	(2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-).
135563651	1.9195695 2.5041428 0.8905852 -3.910093 -0.7104734 -3.5191047 -1.7005864 3.2403584 -3.9351382 3.285923 3.5028558 -4.5715675 2.0737185 -1.4526867 -0.5814333 -3.2830374 0.05261359 2.356227 -5.527191 -0.26148096 -2.940136 -3.3432195 -0.13904339 -8.122312 -1.7250191 2.8535407 1.0194103 5.816934 -3.5939145 -4.176655 -1.1666055 -2.684734 0.3719511 3.534803 4.260904 3.8246028 -2.1163888 6.7009277 -0.3295278 5.2671995 -1.641215 -3.9688003 0.5318006 -1.3989277 -4.928457 1.4076481 -0.7175786 0.88358456 -1.1203123 2.4254928 4.9695444 1.4839109 3.520254 4.47348 2.5690231 -2.64109 0.58631134 -1.452672 0.269759 -1.993719 0.23373511 -5.662324 -0.10183843 6.5282745 1.6224102 1.6878911 0.5127425 -1.1264465 2.5689764 -1.2155597 1.9551929 0.117059946 -4.2597837 1.3724228 -2.2491877 -0.58542454 -1.6188698 2.3907895 0.8824019 0.07004553 -3.6908808 -1.9079728 -0.38823396 3.660565 1.5131327 -0.9628297 -0.12838288 1.7564733 4.6984625 -2.0548737 1.2489113 3.1644952 3.234731 0.24263346 -0.16009575 -0.030888796 1.4483372 -1.1134259 1.54778 2.6804593 3.2213564 0.8268464 -3.601409 -1.4046376 -4.428702 2.5482411 -0.010789305 0.5934638 1.7583386 4.3979926 -1.7201838 2.4107878 -4.907899 -1.6322193 0.46412182 -0.77859825 -0.36021233 2.5416818 3.7575064 5.497189 6.1717525 0.5998828 -1.5640745 -0.71523815 1.350377 -7.3490763 4.320346 6.1372466 -0.0347879 3.1576984 5.5916066 -3.2077253 -4.0120316 2.6216106 4.6087317 -0.19492476 1.7628907 1.0496957 8.753737 0.6694291 -3.4946034 0.7933422 -0.6191983 3.2806153 6.143597 -9.552268 -2.9149983 4.9039364 -3.651127 1.3796933 0.07121143 -0.6065586 -4.712254 1.6559126 -0.70185524 1.5289559 4.3032823 5.2095857 7.5710196 -0.5544199 -6.903576 1.9558252 -2.1725464 -4.1401024 3.2028036 -1.4712319 4.162554 5.7069345 -3.1321824 3.335037 1.9713697 4.955593 0.059459224 1.0997047 -1.3580785 -0.36866388 7.370343 3.7208083 -4.8285766 -6.395454 2.088326 0.012592047 -4.151874 0.36037517 3.943008 1.7383531 -3.0096729 0.26906022 2.544173 3.9315243 2.009195 7.3760037 -0.10872114 -0.44263422 -1.1524667 1.4931917 2.5679 2.710873 2.6494856 0.5725752 -4.078818 -0.29276827 1.6745853 2.957883 -0.33750108 -3.6349933 2.0538466 -0.7905993 1.3464892 1.1962845 -2.6366029 0.6406074 2.612491 -4.875566 3.1036737 -1.6535314 -3.666133 -2.5022702 5.3025494 -1.512827 -1.486158 3.9492311 -4.080226 3.5219774 -10.068175 1.6294029 -2.526844 0.6640513 -3.0056462 2.812321 0.23945679 1.9717674 -2.8279464 -2.3346798 1.0248356 0.057671145 5.1041226 -1.1646711 -2.979349 -0.7878042 -0.20984338 -0.9822259 0.676169 -1.1134775 1.3218504 0.59445345 1.2381849 -0.36689067 -3.014521 3.4609363 4.051736 -0.22405733 -1.2135878 1.6861689 0.611731 -1.7076825 3.8662117 -3.9401402 -2.5974824 -2.9880621 0.80358857 -4.460325 -1.2537496 -2.7286968 1.3694758 1.0522823 1.6796159 -2.4003887 4.162141 -1.6075835 -2.8746383 -1.2638535 2.2720082 3.1468813 0.25713906 4.543695 -1.4718213 -1.3805888 2.4377193 -2.1211452 -4.189124 0.8621623 -1.563045 -2.0025325 3.9377778 1.3408544 1.2171029 -0.85180914 3.3353767 3.5895984 6.524486 1.1749125 3.2092195 -0.36213416 1.2648771 -3.9628704 2.391931 0.5586501 3.6710455 2.9756582	2-hydroxydodec-2-enoate is an unsaturated fatty acid anion obtained by the formal deprotonation of the carboxy group of 2-hydroxydodec-2-enoic acid [the (minor) enol tautomer of 2-oxododecanoic acid]; major microspecies of the enol tautomer at pH 7.3. It is a medium-chain fatty acid anion, a 2-hydroxy fatty acid anion, a hydroxy monounsaturated fatty acid anion and an enol. It derives from a dodecanoate. It is a conjugate base of a 2-hydroxydodec-2-enoic acid. It is a tautomer of a 2-oxododecanoate.
25245563	5.0997114 9.807823 -3.6604707 -22.161875 -9.280907 -8.879164 -7.909963 14.617701 -8.104791 20.491838 19.571152 -12.828854 15.227668 7.9208617 9.090773 -19.934652 10.237652 3.1483312 -30.661585 -14.533608 -1.4713814 -14.771803 -12.52456 -23.131779 -12.466438 -1.508314 6.665987 40.2473 -14.342491 -17.137863 -5.812314 -1.6079412 6.2127085 5.8556857 25.565294 12.410107 -0.0651977 14.153169 -0.22852604 0.6796405 11.357774 -9.071 -0.7191941 -19.878084 -21.861517 10.7211075 2.0151136 3.6319127 -4.8719864 8.985749 22.166998 -10.303035 23.04241 22.554018 16.273582 -9.5362625 -8.126875 -8.76102 -6.020456 -17.597126 14.171436 -16.726553 2.601792 27.334473 -8.5489235 10.131077 8.152822 -9.735673 22.257778 -1.8958027 12.672471 11.5002985 -29.960445 6.174348 -8.397359 2.5226312 -18.556812 6.2912335 10.8293 -12.305061 -15.411254 -1.6809492 -8.12414 8.789798 3.5983384 0.48280448 6.6395264 -3.546363 18.131407 -5.6674066 -3.5892446 9.74626 24.11966 2.0312088 -3.3605616 -0.046380654 18.020723 -0.24602574 11.956831 -3.1619651 10.551061 0.47747755 -18.898003 -11.199615 -15.035352 10.184482 -1.8600737 -6.3675914 16.868698 14.156764 -12.054862 5.43037 -27.805882 -3.4263766 -4.489766 -7.475231 -12.074809 5.935911 15.825265 29.257338 26.3319 3.0217648 16.404388 11.0823765 5.2548585 -40.52577 24.014545 25.11643 -3.099377 23.8598 15.967359 -5.7277246 -24.004078 15.436783 23.963139 -5.4631023 1.4163786 8.297601 46.670002 22.39388 -16.549686 0.30226052 -4.4196243 18.785906 16.800455 -58.586773 -5.1113505 12.44839 -35.397957 5.4293876 -12.406545 0.2787397 -39.700882 13.913479 10.938381 -3.809568 16.119291 32.807095 40.74497 -15.280502 -36.08838 11.644796 -9.03826 -23.429302 8.862128 -4.5263896 4.6083407 25.34385 -21.226252 6.995544 12.593016 27.705616 -2.8195977 8.321885 -15.935091 -10.01311 31.884935 22.486473 -10.191638 -16.163982 -0.50746036 2.349591 -19.61638 -3.508365 20.50323 7.3886104 -10.946593 1.5892186 1.9580363 6.251906 1.291681 35.655014 11.204744 -9.451299 0.3298628 3.6199765 18.982544 1.40869 2.970034 11.532668 -6.9412103 0.13576698 14.20479 15.80832 -1.4730779 -4.986819 6.581567 -8.598668 10.021248 4.5291667 -17.094048 8.378189 0.524587 -23.288391 8.999808 -7.5969014 7.7852864 -2.1917117 24.583117 -4.076789 -2.2125263 22.976517 -18.888529 12.050688 -32.47905 13.063206 -9.241619 5.906158 -2.1900902 6.714541 2.296208 8.046693 -11.252333 -15.9081135 9.542931 2.8600101 12.921081 -16.431656 -10.878754 -20.639116 -2.4633768 10.296724 0.9810427 -12.093062 -2.4411604 9.68936 -0.37418792 0.91535693 -7.6463118 21.874819 8.496462 -2.7479541 2.6955914 2.87267 4.970887 -6.7449574 13.571898 -17.128733 -8.41993 -7.7762055 -3.2864885 -26.19729 -10.050102 -0.85025734 4.185753 16.463585 9.109448 8.159652 12.378592 -7.992558 -12.643474 -4.6048975 14.144036 6.0992136 3.2169251 20.506338 -0.71349514 -1.4597714 11.381582 1.1563451 -23.456217 21.969038 -19.417854 -6.0643797 17.63114 -4.8295965 -2.5909917 -6.7179704 25.714716 19.113195 23.511486 10.780003 13.352165 5.548525 0.4093269 -14.915753 3.2764716 13.689209 8.116576 7.2536883	Ditrans,polycis-undecaprenyl diphosphate(3-) is an organophosphate oxoanion that is the trianion of ditrans,polycis-undecaprenyl diphosphate. It is an organophosphate oxoanion and a ditrans,polycis-polyprenyl diphosphate(3-). It is a conjugate base of a ditrans,polycis-undecaprenyl diphosphate.
7020110	-0.50971246 3.1489034 -1.2325946 -8.156086 -2.6828895 -8.352322 -0.23677504 2.1353848 -3.4100215 -0.5913372 3.4843845 -8.978702 0.092515975 -0.4350983 -2.5876348 -3.2635381 -2.5523043 -3.4055116 -7.954717 3.5124898 -8.409063 -4.8962903 -2.3851912 -5.7003713 -4.1941824 -0.4503908 3.8207657 5.1958976 -3.5179796 -6.113113 2.5048687 -4.4115644 -2.233518 6.302511 5.139861 4.4037566 -0.94121957 2.484771 -2.2701814 7.206537 -0.8304079 -0.9147682 -2.921495 -2.2015617 -9.926434 -1.7857177 0.9696687 2.1117785 -0.5663396 6.474156 5.9046884 2.104984 0.08148207 3.8098478 3.6228166 -0.3829798 5.0178394 1.3228273 -1.4469613 -4.1484165 -1.476985 -6.3568826 7.967432 7.4064918 -6.022881 4.2780094 6.8936505 4.885245 -0.5417426 -0.03592988 -0.38284162 7.0773225 -8.929577 -1.5666716 -4.413514 -0.85152966 -5.074478 0.335886 2.2205257 8.3076105 -7.0071793 -0.5742296 -3.3327804 6.280683 4.935032 -5.323965 -0.54686224 3.2939186 7.43282 -0.5618155 -2.9963963 -0.25061888 -1.8352201 3.4252148 -1.1966475 4.7308507 0.24381463 1.803598 -4.78846 3.3130922 2.6278217 0.80379415 -2.5630677 -2.638785 0.03706249 -3.594934 -4.326692 1.0037625 -2.8902838 4.1296754 -4.8435364 -6.5000563 -6.916104 1.2398754 -0.20804521 -1.0717301 2.460127 5.9623775 1.6460949 5.966622 2.0640028 0.81368095 -3.5225363 1.1946328 1.9984623 -7.270483 9.904971 9.676146 -0.8543876 0.42013597 11.546277 -0.47116104 -7.210699 6.059289 4.2679534 -2.783047 -3.0313897 0.5965666 11.135246 -0.4032615 -2.7671087 -2.9236064 -1.1974286 4.329637 7.264216 -11.117835 -2.4596922 3.9287481 -5.537084 -1.4165864 -0.12544537 -2.6057224 -6.754098 5.569321 0.40705213 -2.5036514 3.104187 3.845536 5.1597934 -3.6671836 -6.212662 0.586983 -2.6279476 -7.1574874 0.66582805 -5.2346296 9.621072 3.5109887 -3.442859 -1.2042365 -3.5319662 7.353931 1.398547 2.310252 -2.5051346 -4.7338567 9.88823 9.499491 -11.164739 -13.513947 5.5786576 -1.2458808 -3.7500887 3.5419333 5.768866 3.3517683 -3.2123296 2.9475832 3.6117654 7.8001904 5.8931 6.9809794 2.3948147 -6.027403 -0.17962271 -1.1699859 3.357528 3.3543508 2.0409641 -0.60964286 -3.030948 -1.9412732 1.2671034 5.5248775 -1.5022513 -1.476294 5.7797494 1.6568066 4.9662895 2.7810946 2.4071689 -2.5263608 -1.4191437 -0.7665054 0.14888738 3.8361278 -4.8701797 0.2115804 3.135097 0.89415866 -1.0700016 1.7842147 -4.0569077 2.6231222 -9.569363 1.1124792 -3.3323703 3.5452266 -7.0730953 6.225059 1.7967367 4.1707106 -7.2239766 -3.6517231 5.3596654 1.144644 3.7267604 -0.5526929 -1.9630849 -0.4626436 0.23145759 3.937653 1.8933395 -1.3907206 3.3051279 -2.053771 -2.2156506 -1.1128728 -4.9829946 0.71301633 6.242893 3.1835759 -1.1699142 3.618688 -3.480816 -0.6696415 5.5459685 -0.82041085 2.3611302 2.3756025 2.024052 -3.9710157 -2.4399753 0.6874784 2.4843843 2.9171536 3.7625923 3.3742607 5.1857715 -2.740598 -0.28967384 -3.4159086 0.21688637 3.5870292 6.756942 -2.2459915 1.173811 2.9913876 -2.136266 -2.2925222 -7.2366858 1.9654461 -0.9327151 4.935913 7.5825987 0.2976207 -0.75220585 1.9205469 3.5591872 -0.8061265 9.924804 -0.2963127 5.6867437 -7.1536264 -4.2797427 -7.9145627 -1.182349 0.83443695 2.4014199 2.5904694	Leu-Leu-Ala is a tripeptide composed of two L-leucine units joined to L-alanine by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-alanine.
7006474	0.7918085 1.9490023 2.1815784 -5.9167376 -2.608733 -6.3510275 -0.09111947 2.6239805 -2.092606 1.2466879 3.7558622 -4.026952 -0.119109586 -2.9466147 -2.683912 -3.9571066 -2.5814676 -0.54830736 -2.4145598 1.4323754 -6.8687067 -4.5710506 -3.7260141 -4.768787 -1.8593037 2.5654612 3.6057794 2.324023 -1.6375579 -4.9867344 -1.4873177 -5.647928 -0.26014632 4.144271 2.9775639 2.2838717 -0.15545885 3.0469625 0.24762772 7.636725 -2.3318067 -2.7964592 -0.48501426 -0.37601703 -5.110462 1.3286505 0.43680102 1.3383598 -2.6572292 3.1528149 6.1422944 0.7625874 2.0319278 3.8273096 3.865457 -0.32293552 3.8817174 -0.5806677 -1.4556046 -0.10828453 0.5809253 -2.1088614 2.5238328 2.0345318 -3.0735807 2.516411 3.4285588 0.5517105 1.7997044 -0.8585137 1.2691922 4.13811 -4.8758073 -1.5184809 -4.4032536 -0.69271004 -3.6241844 -1.506889 -0.40006396 3.9062798 -4.0719028 -4.4751945 -2.055644 2.380175 2.8737075 -2.8084674 -0.14048603 4.9786897 0.7467891 2.0444233 -1.2185781 1.514972 -1.3973 2.322057 -2.6946313 2.0764358 1.0977162 -0.3025675 -2.7688668 0.22072391 1.9021075 0.31335837 -2.8000185 -3.2531717 -2.1830893 -2.070287 -1.75455 -1.78779 -0.33503994 3.2518027 -3.351754 -3.190853 -3.7728908 1.7745652 2.1341233 -0.7569146 2.2131617 1.0657353 2.5190103 2.5516574 4.3804593 -1.6308212 -2.9409144 -1.3930196 1.065072 -4.3149924 5.8932223 6.5862937 -0.030431598 0.3986666 6.0867157 -0.393281 -4.2112746 2.8093154 2.4835148 0.051299192 -0.12850742 -1.4126848 8.378055 -1.1400388 -0.6827534 -1.7074816 1.3817583 5.4510336 5.3459253 -5.8916836 0.6378097 2.9160476 -1.7821329 0.38767573 0.17596006 0.85928506 -4.8842645 -0.37882096 0.9974805 -0.68924767 4.612643 1.9836183 3.6336963 -0.8200722 -6.664715 1.8107355 -1.1631763 -5.044745 1.0820651 -6.1872554 4.728659 2.1112854 -4.5246425 2.2379742 -0.9336021 3.7317526 0.52801037 0.5925759 0.44024718 -2.6771798 6.0637493 5.297239 -3.4095142 -8.2828045 5.471452 0.010065369 -2.8366005 2.8417308 2.2182944 -0.034035716 -3.0127456 2.203897 2.322729 4.866219 5.192775 6.7266912 0.591952 -2.1531663 -4.2698092 0.729288 1.9284691 2.560589 0.9591083 -1.0977843 -4.9178023 -0.7839417 1.9048904 4.563815 -1.3007082 -1.6064622 3.6310768 2.3067074 2.9531484 3.3546069 -0.35841346 -1.0339905 -0.5668181 -1.0109754 2.1707313 0.73879474 -5.165076 -1.5231248 2.3538845 1.3081224 0.8474995 2.4393518 -3.2026432 2.077791 -6.4181976 -0.36482278 -0.40335593 1.2779944 -5.103427 2.9565907 -0.34150815 2.2503939 -5.012716 -2.2557344 3.7608476 0.111076206 4.2459536 -1.3405108 0.09883678 1.6654204 3.6801722 1.2655666 -1.2652856 -1.7329465 2.4898005 -3.1697788 -1.1750219 2.0015361 -3.670562 1.4155687 5.4387317 2.2563705 -0.68001485 3.045965 -1.6704516 0.29061052 4.888578 -3.1382368 2.2526572 -1.0427225 2.4100246 -3.1742136 0.5244539 -0.34590602 0.82488364 2.3549182 1.5722375 1.5011994 5.363073 -2.5103502 -1.7575951 0.8691818 4.249588 4.692966 4.959349 -1.1535763 2.109991 0.29412663 -3.5606966 -1.7277648 -3.381429 0.58238804 -2.3924186 -0.11504051 5.104875 0.12065111 -0.24847925 0.19658007 2.5238807 -0.86243725 9.002736 1.1130768 3.466535 -3.6823757 -1.7571652 -4.7653646 -0.88917834 0.1411429 4.9172244 1.6545315	L-alanyl-L-glutamate(1-) is a peptide anion that is the conjugate base of L-alanyl-L-glutamic acid, arising from deprotonation of the the two carboxy groups and protonation of the amino group; major species at pH 7.3.
91820155	9.570353 7.5845118 -3.3291132 -3.3861785 -4.986834 -4.32031 -6.63808 -0.65174735 -1.2944812 9.136819 8.137458 -7.802086 -0.29301327 14.049903 2.3365102 1.3985456 11.443877 -1.448197 -7.1077456 6.683953 -8.196605 -6.580492 -9.299547 -2.6537578 -9.632539 3.3706365 1.1754327 19.289543 -0.6588075 -5.723866 1.2111982 2.4566066 -1.9691359 6.980098 13.7091875 -0.044529542 -1.6456368 3.9284446 -5.5040216 0.8226031 -6.2232833 -0.71200466 13.0465 -1.0435492 -2.4456894 -3.3309648 4.501681 -2.171388 -3.2766018 4.4127917 5.425062 -3.5356035 4.635839 -0.33543852 1.4951929 6.312978 0.86291784 6.354287 -0.62995565 -0.93170893 4.9195657 -8.404404 -4.639453 10.69422 -1.9680954 -1.6296592 2.127519 4.0160084 2.91167 -5.1330037 -4.2414603 2.8249183 -4.803944 -2.1921508 5.5857334 -5.41814 -1.9916325 13.718044 6.691439 4.161917 -3.6884434 -1.8428191 -1.0065832 9.739371 4.1928463 -7.7355266 4.1347637 -6.3885813 18.04425 -7.922632 5.709711 -2.7251828 -4.163697 0.6865812 -3.5872378 6.6195354 -3.216114 0.9433568 -4.9980783 -1.2612848 1.8118105 -11.424206 -9.3259325 -0.19154036 6.388467 4.8408203 -9.074148 -7.0450215 -5.6903152 9.407312 -8.960115 3.2272894 3.2206197 -0.8721371 6.4043856 -6.222186 -2.8384728 -1.3505191 7.2324386 10.5250435 4.250257 4.320812 -3.80702 -1.5016649 8.808451 -12.702495 10.779797 5.7166753 -5.2850304 9.214757 5.7711325 1.2177205 -12.090858 1.5598366 9.055231 2.3018193 5.6295614 4.665061 9.122287 7.9133058 -7.8981204 1.5382972 1.3578382 7.1965785 -1.5009876 -4.3028154 -7.913372 6.5160975 -4.354727 0.03444755 -5.6535625 -3.617362 -8.690456 3.7788062 4.127076 -4.9305744 5.216955 5.150596 6.9712315 -3.8178768 -6.9186864 2.2674441 -7.956072 -5.5109444 -12.386185 -2.6467283 6.582319 2.337595 -2.7325768 -2.1270397 -3.0862074 3.5944836 0.10480796 2.2361357 -4.1204 -3.3834183 -2.155172 8.786319 -2.8802898 2.9867628 -1.1016972 6.1148047 -6.652125 -0.3226555 6.153842 0.6930606 -1.8286787 0.61886907 1.6697071 4.4459586 7.5838404 7.8496847 7.049213 -8.771619 1.2509359 3.5071757 8.416418 0.10573402 2.8576708 4.697873 5.710108 1.2774519 7.8132596 6.890519 5.8207865 5.5609236 3.3858547 -2.6845262 1.0306612 5.4682355 0.4153855 -1.5269741 -4.940578 -5.98857 3.5987015 1.861011 2.4570997 -5.5231013 -1.0552257 1.3452517 6.521202 -6.236286 -4.2849045 0.70094216 -1.2377237 -7.547652 -3.0109649 -0.29878047 -0.63739985 5.3351855 0.8699554 -3.306704 6.674503 -1.271039 3.527135 3.0669653 4.53091 0.75105774 0.5547158 -9.836779 -8.221813 -4.1742406 -5.453395 2.1432884 -7.3466015 1.1674179 -0.01396504 5.4299717 -2.7671242 -4.0921564 3.1882415 1.9707413 0.19027144 2.4657536 -1.0199574 7.4868507 6.856168 -4.1022253 0.47934192 0.8809665 -7.4929757 1.6656383 -5.705894 1.080921 -7.6691895 -4.259196 2.6664248 -2.4990866 6.663438 0.7085742 -2.14368 -2.369804 -3.8988502 9.204459 7.716926 -1.227013 -0.9334765 -2.0968502 -3.1274524 -9.899699 -12.53803 -3.2788746 -0.6272817 1.0211691 1.5967462 -9.258684 -12.590595 -2.5984523 11.187133 4.983464 1.9344127 -0.8330979 12.236041 1.3364596 -3.5730708 -12.739192 2.5111694 -2.5560033 -0.32713175 6.3597536	26,27-dehydrozymosterol is a cholestanoid that zymosterol in which the two methyl groups at positions 26 and 27 have been replaced by a cyclopropane ring. It has a role as a Brassica napus metabolite and a sterol methyltransferase inhibitor. It is a 3beta-sterol, a cholestanoid and a member of cyclopropanes. It derives from a zymosterol. It derives from a hydride of a 5alpha-cholestane.
21763837	3.6014566 8.133586 -1.3078661 -2.3698509 -3.0208697 -7.8905883 -10.435607 -0.30503565 -1.2046807 4.9978557 6.2110243 -5.823076 -0.875069 9.944645 1.5094473 1.307859 8.168283 1.3125184 -5.876034 5.7626753 -2.3191621 0.24336882 -6.850688 -6.125452 -3.980042 -1.2232597 1.4431745 11.543125 -2.8688917 -3.631575 0.35927087 -2.481549 0.06367317 4.1940727 5.522609 -0.680185 1.4243884 4.1252437 -2.769677 -1.9817092 -4.109565 2.5253303 7.309727 -0.6384207 -1.7713044 -4.470122 2.814889 -1.9003695 0.19386849 0.61837554 6.115221 -5.364214 3.156773 -0.16529669 -2.0529425 0.212883 -3.3755069 0.5764717 -4.3540397 -1.8783231 2.9916143 -1.4013005 -4.352985 9.03397 -1.5143456 -1.8440757 -1.4172279 1.3231962 0.51346064 -0.9956429 -1.6924846 3.5570579 -2.0012975 -0.17303202 2.4634824 -3.9572337 -5.359803 10.010828 6.5550995 6.077833 0.79114884 -3.4811203 0.24658851 7.0728593 0.2637996 -5.702929 3.4324434 -3.5999858 11.363582 -5.556102 0.15551639 -1.8095967 -0.13500854 1.1516157 -4.4979043 3.7908554 -2.7419562 0.36733598 -6.1137304 -1.471712 1.0404892 -6.022537 -7.648624 0.028605126 4.1581564 4.385817 -0.70481056 -6.530375 -2.4786499 6.6077623 -0.80423343 -0.77359194 -0.5569136 -3.7488363 10.230596 -6.885126 -1.3449183 3.3147972 4.4123397 5.442402 0.7458482 0.7868327 -4.0576987 1.5240964 7.991267 -11.003369 9.311648 5.488587 -0.17792198 5.642288 2.6309114 -0.9338575 -11.169333 5.5407376 9.7097645 2.8742695 3.0440714 0.82445127 5.5205936 7.1510944 -3.562444 0.77534765 3.6284845 2.7160177 7.9981956 -4.618906 -5.4064665 7.717611 -4.7773023 2.8483424 3.0979588 -1.7279506 -9.095154 0.3555259 1.2412403 -0.7579195 3.414896 4.820066 7.3599854 -4.7783465 -8.270195 -0.12946 -7.4322114 -3.5136359 -3.4763825 -3.0727992 13.387279 4.8288746 -6.397043 -1.9694381 -1.4486061 2.0277443 6.1259394 0.336296 0.055978686 -1.5852969 2.7534206 7.4529147 -3.980511 3.7642505 1.7348144 2.3907201 -7.129728 -2.7339773 4.1722493 -3.3043482 -4.354889 1.8292894 -1.0381908 2.552244 9.436109 1.3076775 2.1224682 -2.8351564 -1.86635 3.6404274 5.3799124 -1.7424688 2.638675 5.157099 6.3316345 -3.1753628 1.8995353 3.717199 5.594452 2.7197897 3.4885433 -4.4394803 3.2287545 5.052314 1.9118061 1.5543513 -0.45848453 -1.9460495 2.5752368 1.9687285 1.3003101 -2.7891278 -2.1127117 -1.5776099 6.1014705 -7.6522923 -3.1740704 -2.8810441 -5.9854302 -4.049033 0.1489195 -3.4625254 0.7884014 1.3456872 4.019858 3.399127 4.4779124 -0.6031786 0.92919207 1.8970788 -0.6413902 1.3704816 -3.8728862 -3.532536 -1.6906514 -6.930467 -6.13252 0.7960536 -3.9986062 -1.9705166 1.4727473 3.7869906 -3.9434402 -0.45793676 5.7062907 6.871823 1.7029191 -1.6272982 -0.39211947 2.3456826 3.6120875 -5.94221 -2.4860878 -4.5188894 -2.8586648 -2.9825552 -5.77749 -0.066672295 -7.8489456 -2.396706 -0.99352974 0.031927913 3.1813645 1.7803965 -0.20438771 -3.3038166 -0.8764709 8.388785 8.499599 -1.9608085 0.072609216 1.579292 -4.956323 -3.9321458 -10.720077 -2.2089238 -5.9922147 2.355671 1.3697358 -5.217107 -2.6759732 -0.26768127 5.4639807 0.6483569 1.3161883 0.060175866 11.909371 -1.3428049 2.7751567 -7.480933 1.8771996 -1.9392486 1.9578187 5.9227104	Retuline is a monoterpenoid indole alkaloid with formula C21H26N2O2, isolated from several species of Strychnos. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a primary alcohol, a tertiary amino compound, an organic heteropentacyclic compound and a member of acetamides.
60496	-0.72755975 11.349834 -5.3448286 -4.369356 1.1589563 -10.274938 -12.143712 2.5854769 -3.4225888 2.2113597 9.353396 -7.705936 1.1305131 8.0693655 2.7248344 -3.5189118 3.9349551 1.8109415 -16.991817 7.8883877 -6.8232784 -2.3576245 0.7482574 -10.07094 -2.499921 -3.867559 -2.912692 10.767499 -6.087796 -8.080196 -3.087159 -3.227125 3.1414614 10.523473 1.6405723 7.7424045 0.6436941 8.23926 0.71334064 0.562387 -4.4304223 3.3508728 3.1498942 -7.263571 -6.844534 -6.395135 7.6972804 -4.193251 -1.9126583 7.0653234 10.134789 -0.25793254 6.2072177 6.54932 -0.7633474 -0.06223757 -3.9106991 -7.0939493 -8.063074 -2.5475013 -1.2678467 -0.5636699 0.2482986 7.969607 -3.5487273 4.566125 0.91307163 3.8070693 1.5128295 5.180534 1.1199017 6.5597167 -5.041195 0.7529388 -3.516255 -3.7611315 -10.633383 13.562722 11.44348 15.128408 1.3273265 -6.9155383 0.4144227 5.0240164 -2.222596 -3.858802 -0.46675655 0.84228075 16.502129 -3.0066516 -3.3230224 -4.6571856 -1.0997263 5.7181063 -1.3035045 3.5454926 3.8909497 -1.5706629 -4.2190623 2.2229383 -2.9486735 -4.5177402 -9.474547 -3.6529083 2.853337 0.88084894 2.5380983 -11.722859 1.2548987 6.9685473 -7.0449266 -6.147445 -8.763024 -4.021082 7.961668 -2.9679103 4.688911 2.8803234 -0.81151164 8.814339 5.5662904 -2.9791708 -11.521479 -6.229501 11.325018 -13.407926 13.192588 4.4377465 4.791534 6.371905 11.022085 -4.686846 -11.116906 10.817788 9.953008 6.145793 -0.17880079 -4.055345 7.3285255 10.202897 -5.37439 0.051558394 -3.648637 1.1112726 17.071796 -12.396361 -7.0145698 10.217256 -9.988517 3.6596084 12.441308 -4.401811 -13.281784 1.873382 -2.55965 2.1488974 9.55754 3.9369307 5.8984156 -9.976281 -6.219758 -1.1123403 -11.873256 -2.133655 6.0877275 -5.6791162 19.040861 8.539971 -11.348951 -2.1854527 3.7958174 3.019607 9.513437 -0.7044525 3.4346886 -6.31946 12.421586 6.125164 -8.663029 -3.1695194 7.9358344 2.1304462 -8.511739 -3.3126686 6.700413 1.1315274 -10.782015 7.150022 -0.4567515 1.7736943 11.871021 5.112738 1.778269 -3.6792214 -6.9204407 -5.106847 7.6527815 -0.48393738 -0.47967306 -0.2509383 -4.3662276 -14.410639 4.9563527 9.223336 2.0891225 3.1852937 1.3350465 -0.55147064 7.8413453 8.737274 -5.6208825 8.425286 3.6995409 -0.74454236 7.1094465 2.5343943 -5.7027507 0.60802835 0.8951432 -1.2348852 3.5832775 -10.122793 -9.357838 0.23634432 -14.62691 -3.2070422 7.3909616 -3.2155235 2.8474197 -4.471479 6.6936398 16.014841 1.1265569 -4.250007 -2.378235 3.9555895 3.858395 1.2360038 -2.1972907 0.89639294 1.5837476 -5.2646084 -3.0605915 3.179797 -3.7266588 -6.761455 9.926555 -0.40774792 -6.412241 2.6449976 3.5463665 7.4691596 4.536723 -5.9510026 -5.1520796 0.0057116672 4.7934713 -9.035865 1.6600677 -7.9689255 0.73671514 -3.8590775 -7.2321057 1.55315 -4.43862 -4.611943 -3.681451 2.0923293 1.2921481 5.7889223 1.7372719 -4.393731 6.109047 12.52957 14.529544 -5.515507 2.9893556 2.3128874 1.3853242 -2.5374491 -13.1494875 -11.80999 -8.449635 9.155503 10.619746 -3.8569784 9.636246 -3.6569238 7.2322845 -2.2489295 6.127466 2.5127468 12.765603 -5.2713885 6.8112783 -6.988349 2.9698243 1.5483032 -0.05137234 9.423135	Amlodipine benzenesulfonate is the benzenesulfonate salt of amlodipine. It has a role as a vasodilator agent, a calcium channel blocker and an antihypertensive agent. It contains an amlodipine.
446967	-1.2191933 4.2245865 -2.405034 -2.5966814 -0.5929748 -5.461259 -5.458861 4.589995 -3.2235143 1.7448531 3.4752042 -4.9485965 0.5126914 8.636339 3.4985583 -3.7679982 5.3907113 0.43806568 -8.07712 3.0937223 -4.282985 -1.7261819 0.27348393 -6.583612 1.6370583 -0.36028877 -0.21742503 6.5903254 -3.2654676 -3.7029376 -3.9271793 -1.2819605 4.2139635 2.8877044 -0.7164513 5.102307 1.8581637 4.0280833 0.05411765 1.6614755 -2.1509795 1.8624543 2.3110726 -5.2182107 -2.8995848 -0.28576592 6.6521654 -2.323168 0.011436004 2.1632767 4.159031 0.05933374 3.068991 5.474737 -2.6446984 -1.3927345 -2.7511756 -6.004336 -4.113078 -0.402308 -0.044371814 0.16067809 -0.9643284 2.5648031 -2.4487476 2.5713222 -1.9519551 1.906425 -0.94408995 1.4862994 0.67810875 2.6949449 -2.7575483 -0.2895831 -1.3518295 -2.9848359 -2.48431 5.9438066 5.433293 7.5185094 1.7552999 -4.399781 0.98871416 0.77554435 -2.2592044 -0.6100213 1.0244942 -1.6443156 4.884327 -1.0727845 -1.505621 -4.441874 0.9356578 1.0511016 0.66637915 1.6196207 -0.9342567 0.42471093 -6.5339026 0.13026047 -2.807703 -3.6639552 -5.2005806 -2.9748814 1.5459201 0.86114484 1.5878935 -4.505108 2.5581014 -0.9919966 -1.5404608 -3.1407194 -6.1753182 -2.767582 5.1533804 -5.0477695 4.620178 1.2772276 0.852751 7.0928693 2.1566525 -0.1424967 -5.797197 -1.092697 7.5850544 -6.833592 3.1790636 4.051274 0.21315944 1.1675292 6.5442624 0.66706 -6.994067 0.23040468 7.371338 2.8536777 -3.6984396 -4.7277856 2.5682826 5.706425 -4.065714 -0.46035364 -1.3907691 5.2683616 8.688779 -6.660585 -1.4998543 0.9325661 -6.041515 2.3955207 8.644988 -5.2957134 -13.142101 2.0062356 -1.8388686 0.16521388 3.9680264 1.3563522 2.4338088 -8.028352 -3.1688752 0.5646032 -3.1542587 -4.792516 4.4628553 -2.403565 8.080807 4.4584665 -3.177706 -2.178204 -1.4487224 -0.5296814 5.8884425 0.05073873 2.2308142 -3.604264 5.191971 0.2698527 -5.989001 -1.7546631 9.065769 -1.548665 -5.4689255 -1.0433433 4.089989 0.2093633 -7.507403 3.0102005 -1.5995374 0.9789754 8.903366 -0.46618396 -1.0621932 -3.0951478 -4.8648043 -1.5877788 3.5720847 0.18868232 -1.488076 -1.9730221 -0.75195706 -8.118413 1.7194214 2.703584 -1.4264894 1.3718202 1.4818482 -1.5843024 7.276023 2.2168083 -1.2500166 7.81745 1.5344065 0.3650871 5.657361 -0.22370552 -3.5719 1.3637382 0.6484039 -2.7290566 0.5571303 -6.2196984 -5.9907293 -2.5390515 -8.225413 0.0906128 6.4015265 -0.9017672 0.5520366 -3.6039429 2.5779855 7.611694 1.7975835 -2.5874813 -2.2916806 -0.14451078 0.008875281 -0.32527944 1.3859724 -0.4705004 1.2354476 -4.312024 -3.3106065 0.08067721 -0.87767863 -2.8326008 3.7946763 0.7012656 -5.1822886 1.5745827 3.573852 3.9009652 2.7662148 -1.662803 -3.8086448 -0.5400772 5.36722 -3.9943767 0.7299603 -7.921881 0.3214849 -3.7714763 -6.0151305 4.548896 -6.1623287 0.5433428 -2.087394 -0.65201676 0.95787334 3.6330864 2.047368 -1.3203592 3.8035886 8.379086 8.573159 -3.1796355 1.7128893 5.2623386 -0.8388084 -2.2372253 -7.4000297 -7.087137 -4.2742915 4.4997125 3.0590625 -3.0362325 5.229554 -0.13960247 5.3528957 -0.99247277 3.2929323 1.9550651 6.1560535 -3.0027547 1.7360133 -3.304255 1.597905 0.3970062 1.2344912 3.9894018	3-(10-methyl-9-anthryl)propanoic acid is anthracene substituted at C-9 by a propionic acid group and at C-10 by a methyl group. It is a member of anthracenes and a monocarboxylic acid.
135857546	-3.5911462 7.092192 0.12719716 -3.6571717 0.40333375 -12.991956 -0.41099688 2.5015671 2.4380426 5.22284 1.8791728 -6.6803117 -3.358776 -1.573792 0.051941365 -3.6998737 1.8029583 -2.9424787 -16.85222 8.845977 -9.373125 -13.040918 -9.73993 -7.9188247 -6.204511 5.1242957 4.2217255 5.504625 -1.8478205 -7.4025354 0.8231397 -6.2532887 3.2904038 10.996666 12.865808 2.5949874 -6.084187 8.231813 2.0054033 3.2847855 -6.3862095 0.5876512 -3.2626915 0.40688252 -7.7620425 -1.3717965 -0.0081002265 7.4297347 -3.6427553 15.731433 8.022992 -2.578235 9.113317 4.548106 10.852142 -2.3295867 0.38116384 5.747745 -5.013156 -2.6223807 3.974403 -3.8961782 5.2846117 6.1398897 -7.3395796 3.7760675 5.8595614 5.8071094 -0.13279639 -3.9536433 0.2774706 8.073813 -13.43379 -1.2392783 -1.9828882 -4.7483797 -13.68992 7.879516 3.0023077 8.3365345 -10.765894 -8.911302 -4.4036007 8.730673 5.8886847 -4.9097695 7.327683 3.8959727 10.766391 -0.88052064 -1.8238248 1.8373235 -0.8515445 6.9594264 -5.56538 1.6342057 5.391134 -0.990589 -2.3071527 -3.0159914 8.493074 -0.66378987 -12.807794 -3.9291086 8.307582 -1.8286147 -0.56856495 -2.003129 -0.74833935 10.706045 -7.8921022 -0.62671876 -3.928995 1.4162072 12.80617 -8.022564 1.2727085 4.040135 8.265239 9.163404 7.4255133 -0.45251644 -12.983058 -4.7580357 8.435392 -16.20327 19.61161 9.440423 -5.2217207 9.496845 8.334617 1.4402251 -12.732781 15.666118 17.397398 0.27556103 3.51025 -2.6100326 18.97077 9.605574 -4.133149 -3.562953 3.366019 9.708132 17.305515 -8.856491 -4.94855 16.014599 -11.911004 1.3309159 5.221921 4.614032 -13.787146 1.5231376 0.11058782 0.13575982 19.956879 8.257711 15.655317 -7.030991 -16.62672 0.3197658 -12.386362 -3.5218282 5.3689475 -7.8487453 21.380453 9.644625 -12.274383 0.08966262 1.3301283 8.726521 7.9563246 -2.0398326 -0.50425994 -3.576817 13.246295 14.349615 -5.3482327 -6.5084443 -2.0318873 0.10031662 -7.145007 0.047976017 5.568337 -3.8014627 -1.3040644 -1.6742902 7.671446 2.6395278 12.66406 11.588895 0.99192536 0.6879899 -4.7317114 5.8419814 4.1286397 3.2166529 3.7978334 1.0661013 -3.85312 -6.1885877 7.1519637 12.8851 1.3816894 -1.0821059 2.540417 0.8565723 1.5849357 7.887254 2.7004325 1.4518955 -0.42334667 -3.135149 2.1972835 6.8706913 -4.743478 -1.2628092 3.7015967 -1.6601396 2.677571 -1.6709768 -4.641608 6.287705 -12.142152 -5.6239886 -6.04579 -0.3194818 -3.2907481 5.4532895 -2.9329596 2.8943722 -2.6270869 -1.4072828 2.0992641 2.302329 10.721853 0.029871847 -5.2131815 -1.8456851 3.0984275 -2.1218197 -1.6489642 -3.2906063 4.926314 -3.2998219 0.84940875 -3.0767503 -4.788795 1.2867651 9.653261 4.007311 -3.4295847 7.255172 0.73291516 5.5984306 5.9459496 -14.926305 -1.2585932 -0.0139618665 -3.7858872 -7.846115 -2.480412 -1.7750871 0.5908637 -1.6802399 4.0911703 6.611213 13.029167 -0.81663257 -2.0186357 1.4369222 2.8715646 3.2321644 12.478974 2.9870825 0.25491607 -4.6368794 2.4996538 0.6404075 -4.802921 -3.7151017 -0.6134126 1.9178214 11.781509 -8.127477 -4.3893747 0.29051417 9.966487 -0.7470921 9.858932 -8.33699 14.0082655 -4.4766006 2.0870867 -15.799568 1.0550218 -2.3464956 6.595602 4.6640835	N(beta)-acetylstreptothricin F(2+) is the N(beta)-acetyl derivative of streptothricin F(3+); major microspecies at pH 7.3. It is a N-glycosyl compound and a member of acetamides. It derives from a streptothricin F(3+).
23894	2.0495656 3.0508542 1.3732092 0.3680524 -2.7708192 -3.552433 2.6418583 3.380323 1.2430614 4.06236 4.723959 -0.7742513 -0.83554995 2.1601892 0.6004176 -1.9151881 2.7090333 0.23145947 -6.153591 2.9522853 -5.338061 -4.437226 -3.5548666 -1.4522382 -4.894756 0.43442208 -0.47140285 3.2429194 -1.6528575 -1.9538081 -2.1807914 -0.21138868 2.6786432 3.2046208 4.3029532 2.2072518 2.8192878 1.3096483 -0.6842846 1.6837794 -3.1429675 0.039867744 -1.185247 -2.2246642 -2.7191505 3.2785928 4.45246 -1.7647257 -2.3321676 -1.8312614 5.8435802 -1.4516121 3.6482456 1.4106604 4.3320804 1.5815552 -0.16292451 -0.85598963 -3.2546163 -2.246279 3.1892705 -2.5737748 2.5565798 3.09114 0.08406583 0.8884186 1.45339 0.46610916 1.6993158 -0.8391807 0.6182898 2.574974 -6.336645 1.7977796 0.32615745 0.30049407 -3.62138 0.39885682 1.2669444 -0.024854967 0.08466299 -2.1568036 -1.1189343 -0.5511449 -1.343206 -1.6870109 3.8477504 2.8988423 2.829851 0.7625966 -0.87111133 -2.0125902 0.55817 -0.5435972 -2.5191207 2.6365118 5.99891 -0.1285983 2.7359126 0.42871374 3.8737674 2.0506637 -2.2807918 -1.1088673 -2.2672324 -2.2862694 -1.4252723 2.146644 4.041245 4.5677137 -5.396062 -1.8980248 -0.39320508 -1.0428 2.418748 1.793963 -1.4606633 -3.3999636 1.3656375 1.0606182 3.8257344 -1.0622271 -6.878569 -0.07345094 -0.7729114 -2.9283183 4.3312674 4.2027807 -0.32189777 4.3927984 1.0920217 0.5483595 -3.7780502 1.1727339 4.275224 -0.060369223 5.3208513 -0.33535367 4.3601265 0.97217524 -1.0221117 0.023809075 0.47024664 3.005912 5.8024 -4.806733 -1.6235211 5.8683267 -1.99144 0.967102 3.3196023 -0.63228697 -6.8110113 -0.4403479 -0.20489146 2.2125628 3.2723138 3.2386098 2.3755047 -0.24570316 0.2602577 2.479464 -5.1444144 -0.84734404 -0.054933622 -2.9994373 5.885697 2.182876 -4.1902533 -0.6912774 3.124052 3.9507158 1.8548114 -1.0254946 0.5436947 -2.0223074 5.9542923 3.0813823 3.4545593 0.87476885 -0.42173553 -0.97413695 -2.8067467 -0.77216214 -0.078886434 -0.41828698 0.2666902 0.19122082 1.3870438 -0.93739486 2.2780359 5.1104884 2.4208193 -0.95077765 -1.2142501 3.139476 3.341957 -2.190899 -3.0172913 -0.29346704 -3.8605058 -2.4297256 4.5401525 4.2024355 0.6186057 1.9257466 -0.1753419 0.36885542 4.3384776 4.208606 0.58190984 1.5799835 -1.4110751 1.1766268 0.30166188 -0.21286774 -1.1076415 3.3708546 4.898259 2.126588 -0.987211 -3.523866 -0.8245713 2.7085223 -2.3897388 -4.757185 -0.35469595 -0.17345409 0.2244589 -1.2503352 0.50764143 4.0076523 -0.29264522 2.9819305 -0.6855892 -1.6715354 2.1756632 -2.0063784 -0.5775007 -1.9814923 2.2639413 -0.45926517 -1.7315458 -1.8500352 3.86616 0.8207171 -0.7294145 0.76516867 -0.3663465 -0.6508383 1.5773972 2.2492464 2.3551023 2.1448994 -0.3596204 1.186168 -1.2083942 -3.3510563 0.4012376 1.8053896 0.112304986 1.4503734 0.98370683 -0.43048364 1.7183894 -1.7662215 1.741588 -1.1030588 2.2244854 -0.8400698 1.148427 1.9815922 3.7754807 -1.2480587 4.58373 1.8028977 0.60326934 -2.7156377 -1.0727475 1.0311924 1.4555376 -3.5747502 -5.5590043 -0.8826511 3.3190763 -3.8463173 -0.30264303 -2.2710054 0.6293899 1.4313263 4.5626607 -1.4541459 3.1712232 -3.5960279 -0.36410284 -2.6672711 -2.7246048 4.75235 4.6218266 0.3023158	Etidronate disodium is an organic sodium salt resulting from the replacement of two protons from etidronic acid (one from from each of the phosphonic acid groups) by sodium ions. It has a role as a bone density conservation agent, an antineoplastic agent and a chelator. It contains an etidronic acid(2-).
7489	-1.6828277 3.424889 -2.4926941 -1.4910107 -0.7078933 -5.3560476 -2.1566718 3.1039393 -1.1761475 1.2850085 1.4145069 -3.3883405 0.051759675 1.7180862 1.9128366 -0.60622996 1.7887093 0.57158726 -3.9664257 3.2182076 -2.419712 -2.5788214 -0.07893409 -4.9020295 1.0492078 -0.8094016 -0.50294995 3.153446 -2.0041652 -3.6858115 -0.81291866 -1.4365282 2.449504 3.1809833 -0.0039260834 4.231403 1.7740008 1.4278051 0.53255 2.2852678 -2.2166367 3.5962832 0.87400675 -2.5559447 -1.398041 -0.75405794 3.4194787 -0.7634659 -2.2507725 2.3491313 4.243856 0.21160252 1.1550485 2.5434694 0.60261154 -1.2525183 -2.3337693 -3.218579 -0.94314486 -0.051073335 0.5350095 -1.7560941 -0.19003384 0.89388084 -2.766258 2.3697968 0.47737446 0.32568985 -0.3394748 1.5519619 1.7040262 1.378444 -1.5559558 0.122623146 -1.8893241 -1.8424156 -3.695219 1.3451763 2.827748 3.4917192 0.7152326 -3.336987 0.5929263 0.14458358 -0.2478376 -1.6686645 -0.86098665 0.2141949 2.1573052 -0.16054952 -0.8401288 -2.4697924 0.18629287 2.3808825 0.7327174 0.04493152 1.3215832 -2.1882954 -4.4849477 -0.998252 -1.4905887 -1.9593115 -3.2901032 -1.6633389 1.6618248 -0.10173988 -1.1528074 -2.0311697 -0.1750083 1.3081217 -0.0328694 -1.7757031 -2.387653 -1.7819926 2.8665376 -1.8745501 3.3691208 2.314912 0.5753362 3.3865862 0.10978456 -0.9240001 -2.089232 -1.482441 3.1588058 -1.2821116 3.2552311 3.4149587 -0.5786774 0.9341974 2.8169107 2.6646852 -5.1004977 1.6852294 2.9337006 1.820615 -1.7496724 -2.1040387 3.3551753 3.2534184 -1.0415916 -0.4992497 -0.6051389 1.4292397 5.3017507 -4.764911 -1.5666859 1.8074481 -3.1509998 1.9942622 3.6825216 -3.1097498 -4.929571 1.0295408 0.7894198 0.0352751 3.716213 0.17785442 1.6373277 -3.1804605 -1.775569 -1.2084812 -0.7304329 -1.2402294 2.451418 -3.1401274 5.964204 1.947483 -3.8021948 -1.7028507 0.8582952 -0.8675829 3.6350546 0.102620706 0.7621279 -0.72424567 3.775886 1.9161952 -2.3857303 -0.422664 4.401632 -1.5988305 -4.1898355 0.039217666 1.57056 0.7608627 -3.9438121 0.6814047 -0.40592507 0.2657226 4.6774592 -1.2451141 0.6956545 -0.26029852 -3.633943 -1.1236705 3.4194224 0.44183043 -0.15037382 -1.3577164 -2.6126056 -4.133458 -0.25690427 3.3179545 -0.26991066 0.99828863 3.075914 -1.4999148 3.9925098 2.8227055 -0.75303596 3.7612846 1.1040694 -0.47249845 4.192142 0.38989317 -2.715789 0.21854128 2.30568 -2.1575198 0.7369462 -1.3128872 -5.7978773 0.03718601 -4.0359406 0.8652517 1.3780625 1.42799 0.29938567 -0.91864336 1.2669803 5.5230856 -0.9024281 -1.8976988 -0.98553693 0.2826931 -0.9823692 0.120952114 -0.84631974 -0.8076333 -0.07143396 -1.6196938 -2.2428882 1.2310349 -1.4630711 -3.8914146 2.8664203 1.0050952 -3.2160232 0.7700434 3.3920875 3.0602126 1.1366912 -0.28829348 -2.549737 0.4446525 2.847361 -1.9837801 0.96461916 -3.4091299 -1.4003366 -2.1257935 -2.636427 0.7669416 -3.8450966 -0.96575004 0.61959136 0.40152878 0.55478394 0.33374298 0.46809492 0.34194335 1.4869357 5.2680306 4.8625197 -1.9669235 0.36183488 2.159732 -1.1102706 0.52055144 -3.8449445 -1.9501239 0.057074197 2.6563318 1.1927553 -2.5088835 1.8910825 -0.20064172 1.6796293 -0.50237894 2.6947274 -0.45189613 3.4357166 -1.692678 0.038190953 -3.1634748 1.6158619 -0.789884 2.6981657 4.1425967	Terephthalic acid is a benzenedicarboxylic acid carrying carboxy groups at positions 1 and 4. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and isophthalic acids. It is a conjugate acid of a terephthalate(1-).
42601513	-1.1307263 6.2435617 -5.2751856 -4.576002 -8.249888 -8.2725525 -2.1481879 -0.20950778 -4.123418 2.6857107 3.3541548 -9.221588 1.2532262 2.7440693 0.35948104 -2.1195211 0.95226467 -1.9451847 -9.84785 6.5948114 -14.322613 -8.992347 -4.435216 -6.979555 -6.844385 1.4614356 2.8072226 7.927611 -3.0008845 -7.6769958 1.2747146 -4.8107443 1.2788327 12.409419 9.478569 5.8520594 -2.365967 1.0003552 -2.1414273 6.583079 -0.5126615 1.9345734 0.25744683 -4.644224 -7.0030365 -4.102191 5.075226 1.105577 -1.9536887 7.8133583 10.622114 0.8250376 3.565615 4.8206353 4.7888403 2.5556145 5.429143 1.9436028 -2.6846738 -3.7148318 2.7410288 -5.674912 5.0416403 8.587136 -8.115019 4.3469934 7.9849935 10.025486 -0.45590633 -2.5672138 -1.9950253 12.52767 -13.107333 -6.897322 -1.3788503 -4.1485615 -7.605478 5.4901357 4.881185 12.111703 -5.61263 -3.5627952 -2.1598215 11.226492 5.652492 -7.957809 1.3718392 0.8756439 14.171777 -4.05387 -1.8737224 -3.6433642 -1.9854927 6.4781704 -4.9338355 9.57732 0.11654871 1.7322841 -8.681031 0.1302876 0.8453022 -5.143112 -8.237371 -2.946401 7.9954395 -5.4851103 -5.044474 -3.307659 -5.629935 9.126315 -6.859303 -9.691074 -8.441002 1.4395486 5.313028 -3.4117708 3.4666724 5.861256 5.5741606 7.959468 2.1029363 -2.0375729 -7.5130854 -1.579003 9.697617 -11.844106 18.432735 10.25021 -1.0683383 6.3550577 13.789899 1.3359958 -13.215462 6.988642 11.272378 0.095196724 -0.069990784 1.3379724 11.721136 4.6215253 -2.658812 -5.0269084 -1.4820714 8.055699 9.673031 -9.820945 -3.9965267 4.7513533 -5.8660707 -2.3291147 -0.4609952 -4.958412 -14.329282 4.969035 0.9245368 -6.3222804 8.196572 2.8596377 5.431122 -7.8607 -6.068847 0.48369732 -9.194893 -6.385032 0.90707445 -7.9238467 13.063001 6.530258 -8.103664 -3.3918018 -5.634823 8.538825 4.0937934 1.794201 -0.82002634 -7.1840158 6.6393805 12.4465 -8.95188 -7.1848955 5.5346413 1.2254732 -4.8830423 2.5964046 8.207857 -0.96447104 -6.1944847 7.120212 3.6137028 6.2603254 10.567455 7.5398216 4.7948966 -6.924756 -0.5747915 -2.7061074 7.6385627 3.3922846 1.7981881 0.66603225 -0.7825326 -5.6338754 4.704743 9.403327 -2.2684178 2.6439075 7.490069 -1.5610011 4.0609922 4.751387 4.06957 0.6691771 0.9004832 1.8129965 5.646338 5.7861586 -5.684279 0.2201029 0.43611246 -0.42905945 3.5530732 -6.251135 -6.487728 -1.3782465 -10.636812 -3.0314493 -1.5969718 0.10298226 -6.087512 4.60121 1.567781 8.001133 -3.1046438 -5.732684 5.272399 1.7332855 3.46459 0.41923505 0.1691034 -2.9517097 -0.76553845 -1.4829433 -1.7588587 0.40432042 -2.2156925 -4.768399 -0.079182565 -1.0648551 -8.053242 -2.8623462 9.488455 4.210575 0.6063719 5.6105094 -3.2860098 3.325507 8.603425 -3.4303994 2.7782905 0.515496 -4.0124936 -2.8451536 -9.1241865 4.064091 -5.3907022 0.94875735 2.8140802 1.6112458 6.539989 -0.84149957 1.0071285 -3.0323732 -2.705984 4.426898 9.934812 -7.438042 2.3030357 3.432594 -2.333408 -4.4393315 -10.489324 -0.06069027 -2.9375482 9.333687 10.065983 -3.374096 -4.657312 3.1452093 4.9223723 -0.8070132 7.443404 -3.98618 11.700831 -8.758016 -4.4280763 -11.997665 -0.034570873 -2.8793397 -0.5672258 2.9198315	Syringolin A is a syrbactin that has a (3E,9E)-2,7-dioxo-1,6-diazacyclododeca-3,9-diene skeleton that is substituted by an isopropyl group at position 5 and by a [(2S)-2-({[(1S)-1-carboxy-2-methylpropyl]carbamoyl}amino)-3-methylbutanoyl]nitrilo group at the 8-pro-S position. It is produced by the pathogenic bacterium Pseudomonas syringae pv. syringae. It has a role as a bacterial metabolite. It is a member of ureas, a monocarboxylic acid, a syrbactin and a homodetic cyclic peptide.
5283577	4.1416216 7.0956416 4.4087496 -15.526827 4.7997823 -9.404524 -4.8364596 11.681651 -11.452269 5.8522577 10.428072 -17.384665 1.1581305 -7.6714993 -4.37811 -7.920617 -4.9863334 9.923658 -16.902267 -1.7975359 -12.137795 -8.0447645 0.102099866 -26.166946 -3.6163282 16.351694 1.7838289 13.815735 -11.121945 -10.507388 3.2484045 -10.335012 -1.737545 11.399001 12.070056 11.701462 -11.5554285 27.80067 -5.3279886 14.943293 -5.158343 -19.300055 -1.019748 -3.627259 -19.085886 -0.99400365 -6.1078916 7.7466574 -1.4377261 14.518148 13.232346 7.640009 11.2984 10.7660265 9.727416 -14.323786 5.021379 -1.7340621 1.4825234 -5.971439 -4.068331 -21.498194 4.496417 24.287308 12.419661 1.1428541 -1.6035036 -2.6290622 4.340574 -3.2240012 -1.9580286 -4.3362966 -8.207658 11.870419 -4.8410387 0.619326 -0.86214924 10.451497 1.6570051 2.107963 -14.8425255 -4.332174 1.1312913 13.973317 5.254583 -1.4502175 8.209614 6.5613313 24.093866 -10.350457 5.578278 12.854203 9.85661 -2.2043555 3.17435 -1.0397059 1.9354885 0.5534173 9.72167 16.210049 10.629679 10.408424 -9.822649 -1.5228611 -16.084185 9.419422 2.6659563 5.8110476 6.9262595 17.807058 -9.883594 11.350077 -14.841 -3.4436378 3.8346486 -3.7513993 -3.1298766 8.264421 11.865797 19.148857 21.929834 9.063508 -15.783289 -1.098912 7.0647736 -26.466612 13.100586 20.97947 3.0394487 11.093026 22.469294 -12.621077 -7.449062 9.254238 12.995125 -5.8497458 8.690553 5.428789 26.807692 -3.3169756 -13.957837 2.3196387 2.399441 10.347364 22.080877 -28.963476 -10.254637 21.367144 -15.9407835 3.2164755 6.931395 -0.25279272 -12.383943 6.606519 -11.246213 6.9009957 12.085747 20.120237 28.398544 -0.87039864 -18.605637 3.24251 -12.260563 -15.006085 15.026602 3.3579342 12.250702 17.105934 -8.503933 14.9695 7.5870376 17.765394 -2.9840684 0.72471225 -5.699795 -1.7520702 27.454344 12.036411 -26.521835 -28.013409 2.2547925 2.4602578 -9.233241 4.4889154 14.785756 9.262658 -2.8012698 1.0426517 11.424993 18.839214 5.106479 24.24401 -7.4929934 -1.3969088 -1.4137387 2.9193578 0.56973577 14.389846 10.595386 2.6460116 -12.92748 -2.2952065 7.1991615 7.253814 3.6235914 -16.606945 1.0650423 1.3870459 -0.35476577 1.3301427 -7.401909 -2.313741 10.560385 -17.466883 -0.19235939 -0.39196968 -15.6693325 -2.8957562 16.567083 -7.975288 -6.6889553 11.274804 -9.395364 9.371239 -35.057796 4.0574884 -9.918535 0.77450985 -14.181828 16.053055 -1.3080995 2.805544 -12.503361 -8.27471 1.7595704 0.45490485 21.217894 2.4698856 -8.557273 3.713975 -1.4073088 -7.52757 7.191848 -5.1094217 8.4580345 7.5691404 5.1833677 -6.3808613 -8.298247 14.997441 11.949543 -1.8084388 -2.1648896 5.1434965 2.5931845 -7.2291007 11.576129 -14.901266 -13.794485 -8.20771 2.9999697 -11.57488 -0.93267596 -8.125962 11.223129 -0.6426588 1.2538797 -13.030352 16.176678 -6.764116 -10.261632 -8.124941 1.449876 4.234368 2.2547364 21.35517 -9.172959 -8.838644 14.277698 -8.146819 -10.456595 -2.2540152 -5.182711 -4.694975 18.372564 7.715409 2.660957 0.13569045 13.363881 10.993116 17.083506 4.48196 12.564502 -0.8164136 6.3886456 -16.05296 10.914525 -0.9630176 9.281393 10.68756	N-tetracosanoylsphinganine is an N-(1,2-saturated acyl)sphinganine having a tetracosanoyl group attached to the nitrogen atom. It has a role as a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a N-(1,2-saturated acyl)sphinganine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid.
25246092	3.4915583 11.478764 -6.524694 -24.856583 -10.650668 -10.245997 -8.17188 15.908917 -9.743811 23.56114 20.611376 -15.371497 18.891806 10.236325 10.871383 -20.879248 14.127453 3.7214136 -37.598526 -15.422935 0.40325734 -16.509163 -14.543599 -27.074104 -13.643224 -2.2874935 8.052113 47.789654 -15.733774 -19.051916 -5.609679 0.2870074 8.501934 7.1565213 29.744724 14.143513 -0.33742002 16.16745 0.40354586 -0.6618627 14.966932 -9.634193 -1.6497695 -22.713018 -27.018805 11.185811 1.0881048 5.169458 -4.197568 13.054152 23.129467 -10.997325 25.515284 26.731739 18.220257 -10.511186 -9.96661 -8.734811 -5.358618 -21.508177 15.393027 -19.987757 4.854426 34.815197 -12.20328 11.574727 7.7858133 -11.009133 25.92277 -0.24606094 14.8423 13.530409 -35.675385 8.763631 -8.677274 3.4320517 -20.578764 8.990046 12.277085 -13.910928 -17.921707 -0.057827324 -8.751965 12.285918 3.9330802 0.45529455 6.8500595 -6.2337856 21.576914 -8.374331 -4.286509 10.610548 29.251734 3.3029017 -1.8865212 -1.3008746 19.707426 -0.7050183 13.748788 -4.0947056 11.983423 0.5088191 -23.122942 -13.386577 -15.411862 12.903382 -1.7914126 -5.281963 18.880358 16.285477 -12.907638 7.1501613 -32.86243 -4.4356837 -7.696809 -11.589218 -14.319358 9.252037 17.49808 35.24801 28.47354 5.1542263 20.383373 13.164661 5.599955 -45.798836 27.786306 28.337614 -5.628484 27.796701 18.773739 -5.939339 -28.229534 18.76364 29.752338 -7.9257717 0.30193344 10.319114 55.096462 27.300823 -20.40904 1.164789 -4.2590017 21.773117 19.629942 -69.06191 -8.533224 13.601336 -43.225697 7.306052 -13.949615 -1.0174127 -47.082336 19.149406 10.926056 -4.0304937 20.224058 38.41458 49.19101 -19.396215 -43.044582 12.082386 -11.484145 -26.54516 9.717068 -4.000211 7.84779 29.934174 -22.101986 7.172612 13.962571 31.52776 -2.408765 10.692755 -18.597233 -10.801726 37.74752 25.741861 -15.4836 -17.255526 -0.39239702 0.82107085 -22.628828 -2.7595432 27.560894 10.074101 -12.2963505 0.821465 1.3946167 6.329557 2.3667755 40.165707 14.146048 -12.92043 3.161419 6.825545 22.20312 1.9234474 4.5220933 13.431786 -6.209427 0.80234444 17.243927 16.597872 -2.0251462 -6.749771 7.411027 -10.982862 10.206195 4.483906 -18.279152 11.622687 1.1843423 -27.622837 12.665518 -7.724341 7.769542 -1.9177673 27.972918 -6.2216797 -3.2034693 27.231966 -21.366785 14.943515 -38.1946 16.52532 -12.700214 8.775214 -1.8956894 8.159938 4.002628 8.265173 -14.39337 -17.647476 9.132782 3.8695195 14.102028 -17.996284 -14.23141 -24.837381 -4.8181477 12.3227005 0.8536423 -12.105769 -4.360328 10.554534 -1.8995259 -1.5181948 -9.70483 25.727089 10.277485 -2.9315975 2.1985893 4.3009696 5.874095 -8.152584 15.936184 -20.782957 -10.503026 -7.9074707 -5.8735723 -32.071274 -13.555712 0.1430102 4.0710473 19.668972 13.660782 8.762642 13.596962 -9.596934 -15.0552225 -6.205271 14.742289 6.2150583 2.8306103 24.907944 -3.3945518 -0.7658974 13.002407 -0.06800919 -28.887548 27.266262 -21.118969 -6.695733 19.67805 -6.2611814 -3.0847714 -6.7313256 31.517307 22.297894 25.047836 8.711018 15.959042 7.2718725 -0.98278826 -17.949425 5.314893 15.137043 9.818249 7.8125124	Tridecaprenyl diphosphate is a polyprenol diphosphate compound having thirteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
17756757	1.9033892 7.6157713 -2.493174 -2.3805287 -7.35671 -10.684576 -4.815192 -1.960002 3.9466245 10.505765 7.2201934 -6.235868 -2.6816278 9.878735 3.2336242 1.2937459 12.198612 -2.77907 -14.198794 7.46717 -5.3001366 -13.522802 -8.266318 -0.28481528 -6.871516 0.81998247 0.19830382 13.369821 0.3552806 -6.973118 -1.1600275 -1.6412016 -0.32160896 7.5541453 8.571454 1.9667548 -3.6435783 7.7707615 -3.9322078 0.6954117 -5.7932673 5.5550284 9.552515 -5.3026366 -0.87135005 -3.6460204 1.525975 -1.9623455 -3.8677123 6.7942023 8.384478 -6.162552 6.865324 1.1439419 4.7106853 7.4811244 -1.2949069 4.2074037 -3.4939952 -1.8581294 7.627482 -4.9636106 -4.7394834 10.11956 -4.781494 -3.3193867 5.1509223 6.3693757 1.8113852 -1.7682047 -3.9972165 4.422792 -8.526465 1.6584796 4.8300204 -5.630536 -4.451645 8.4831505 4.442685 6.1029873 -3.075332 -4.9131427 -2.4153268 7.0548444 3.0593982 -7.9986477 4.506595 -1.9607992 12.161806 -3.7112648 3.7061734 -0.5883369 -1.5676978 2.8985636 -3.55158 6.83065 2.3551896 0.65368617 -4.8950167 -4.8404093 1.2154307 -8.92685 -10.721871 -2.914395 7.518719 3.2141204 -5.788221 -9.290809 -5.2189827 10.373858 -10.037202 0.11230068 3.0280824 0.16731952 9.67775 -4.2846127 -0.8313844 -0.887384 4.4502335 5.1326194 3.260951 1.4706933 -7.2462735 -3.1409297 8.889823 -11.863165 10.174316 5.7529917 -4.8599086 10.608536 5.1616397 2.7888455 -11.152716 4.454514 11.79971 5.4958506 5.5962915 3.5104473 10.470699 9.153859 -6.0795918 -0.422379 -1.8159554 4.268114 5.576873 -8.253882 -7.728774 4.602332 -4.817501 0.756891 -0.54216266 -2.559255 -9.753552 1.3941123 2.589906 0.74844754 9.273921 5.0962577 6.063212 -4.02498 -7.7868443 1.5052795 -7.0196753 -3.8451715 -7.6894193 -4.213594 13.555381 3.5714602 -13.031683 -2.5993183 1.6694078 5.458243 4.199822 0.6743019 -0.033281952 -4.491608 5.301108 9.863243 -2.443417 3.172655 -1.5081332 5.1974807 -10.622954 -0.9546201 5.123889 -0.6000633 -8.318087 4.3849826 2.5577354 2.33088 7.93977 5.729328 5.781629 -5.4796658 1.5935043 2.1143672 11.787317 1.3158263 0.897078 2.71637 0.18366781 -2.1917853 4.9949794 8.305291 5.3675356 5.026084 4.4969907 -0.053951383 4.0328994 8.008935 -0.30385926 2.300793 -4.3560395 -7.2294664 5.0076566 1.5583304 -3.1363254 -1.1710562 1.0051775 1.2559134 3.9833615 -5.5041623 -3.424875 2.900957 -3.8676405 -6.460921 0.13727224 2.9734323 1.2259415 2.0167818 3.8341556 4.1629953 2.2344418 -4.1407104 0.3337417 4.6075034 3.3601387 -1.1053523 -3.6364994 -9.647697 -3.5067172 0.72964555 -5.515732 3.7869685 -5.4007726 -6.2615952 0.11780735 4.116364 -3.327685 -5.394406 4.3095365 0.90774155 -3.976236 1.4656754 0.6183392 5.7341576 4.047966 -2.7196329 2.950122 2.1687722 -6.6595926 -1.9233906 -4.060344 1.8145263 -4.316873 -5.1207957 2.291313 -2.4957702 3.1509364 -4.608116 0.2357807 0.3520702 -2.961647 7.90706 10.596791 -0.49412724 -1.5248988 -0.81452817 -1.3646781 -5.2831154 -10.509757 -4.086184 -2.0800824 2.8597283 2.6935308 -7.0603733 -8.278793 0.6298822 8.642485 2.9069738 3.0933826 -3.6138012 15.158112 0.51240796 -2.9330034 -10.551996 5.2553287 -1.9482157 3.9878287 7.59634	Methyl prednisolone-16-carboxylate is a steroid acid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone-16-carboxylic acid.
24779297	6.604778 9.063746 4.4684057 -13.349515 9.499294 -9.519363 -4.5577245 11.873701 -9.913019 6.421553 14.414581 -16.796646 2.429919 -2.1966648 -2.9259877 -9.717044 -5.6350255 11.445767 -21.829374 -0.72591126 -11.879382 -9.277227 -0.47564042 -24.665873 -8.345487 16.726995 -1.4746411 19.496515 -12.753177 -12.563349 1.426481 -10.114376 -3.3245614 11.154815 14.969394 12.549383 -10.308702 32.792393 -4.668118 12.887268 -7.563855 -18.011595 -3.957541 -6.94125 -22.49352 0.44301385 -1.3207169 3.7926164 -0.38994026 10.032057 17.200222 4.765517 13.372729 8.031103 12.820926 -17.10806 3.1828616 -4.0403686 -1.847522 -8.613729 -3.270655 -22.528698 4.490122 25.557423 12.742019 2.4658434 -0.84313786 -5.3105674 9.221428 -5.075614 -1.8474139 -2.3416517 -10.208126 14.328254 -2.972646 3.607646 -6.0248513 12.249151 2.7809994 5.2738495 -13.223515 -3.3932693 0.017050669 11.86504 2.7080388 -0.59887266 10.801626 8.524955 27.123323 -10.903054 2.4441004 12.995893 13.346884 -4.533506 -1.9551581 -0.60001814 7.7772226 -1.6899188 14.080117 17.038961 12.849328 11.223126 -8.294191 -1.0029856 -21.889624 9.497103 5.5236187 -1.7756603 9.074567 23.335945 -12.838477 10.2042055 -19.14483 -2.5360332 7.5266705 4.092928 -3.9048462 6.118543 12.317045 18.11889 26.273167 6.2615957 -18.422958 -0.5617783 8.391725 -37.367966 19.749115 24.963062 4.3578863 16.142315 23.904318 -16.33463 -9.567612 10.583883 14.925118 -1.8693262 11.496742 6.564907 28.859612 0.16053559 -14.97248 3.5615494 0.30867314 8.821275 26.011381 -30.653057 -7.742487 26.568556 -18.378103 3.1127245 9.5976305 1.5193722 -16.44502 4.492963 -12.859653 10.686055 11.569539 24.37552 32.30301 -1.6964924 -18.858593 6.5726643 -15.4471855 -15.8547 18.617212 0.6542457 11.908216 20.797321 -10.711758 16.915775 14.054798 21.450207 -2.1474285 1.7617972 -5.244396 -2.8343947 33.24482 9.658738 -23.723309 -27.65072 2.3705842 4.6297364 -10.34561 -2.643234 14.883753 9.787325 -5.9272265 3.3672774 9.900993 17.185337 7.768764 29.126217 -5.9406214 -2.0891452 -1.9179554 1.0335249 0.28885698 14.520082 8.730834 3.9700906 -17.581688 -3.3487003 7.1387844 7.31628 7.3903956 -12.8040695 1.216646 -0.015825897 0.8738101 4.122759 -11.264607 -4.3975015 8.524409 -18.216942 -3.531221 0.263465 -13.357913 1.0437697 21.35117 -6.570428 -7.295933 11.669482 -11.322276 7.8343935 -36.949184 0.68344426 -11.331858 -0.902106 -10.591877 13.892197 2.8451493 7.280487 -11.926816 -11.730454 3.6943119 1.5693227 25.397335 0.27885017 -10.44942 2.9533453 -0.53064334 -4.838425 8.421562 -7.789127 8.96459 6.5198245 5.522389 -4.490782 -5.988286 14.881195 9.10526 0.5389212 0.63597566 2.1786773 2.5337834 -4.1430044 10.294141 -17.353128 -13.601131 -9.741393 5.4808493 -11.26527 -0.115152836 -11.6439 18.09871 -1.5793887 0.62630445 -14.346682 15.049032 -7.135543 -11.710866 -6.5050316 6.808456 3.2068417 5.7498374 24.585123 -8.24348 -13.602238 15.103218 -8.736805 -6.4253035 -6.4469633 -9.845854 -5.1767864 18.19272 7.5200834 6.2762957 -3.8146107 11.188323 8.839285 17.996704 7.293411 12.979881 -2.699504 11.905122 -16.707026 6.021125 3.3806229 9.058449 12.776326	1-hexadecyl-2-eicosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-36:0 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and eicosanoyl respectively. It is a phosphatidylcholine O-36:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an icosanoic acid.
413457	-3.697477 3.0837026 -5.333995 -1.6071296 -2.6171434 -6.677452 -4.6997995 6.4038653 -0.59076554 1.0309579 4.982224 -9.590827 -0.20884225 12.048541 7.386759 -2.061199 6.514077 0.26301956 -15.0057535 5.232828 -7.892635 -4.245644 0.50943345 -7.6766944 1.2488921 -0.5850418 -4.2582126 9.35808 -1.9648132 -5.165348 -2.745297 -1.8047079 7.0246344 5.182974 1.4701083 5.183115 1.0015305 2.6430311 3.5817459 -1.2836121 -1.9191397 -0.78201514 -2.973929 -10.268603 0.96875995 -1.6580561 11.430022 -5.5817885 0.37102008 5.969706 8.445703 -1.5633986 4.575145 9.493205 -1.1480546 1.2838137 -8.02023 -7.0648813 -4.7706246 -1.7509177 -2.7037423 -0.83278507 -2.004903 0.10560769 -2.2922149 3.153046 2.062179 2.5335748 -2.7054515 7.3887267 4.293925 -0.30066836 -2.2968462 -0.6677861 -3.3850226 -3.9099085 -6.1272826 10.36319 13.736241 10.002335 0.60261077 -6.6296706 0.44970822 2.0411818 -0.2586974 -2.7651253 0.43761826 -2.6198282 10.777193 -3.4516187 -0.232279 -9.132365 -1.7961464 -2.3162608 0.9743554 2.6942823 1.7855314 -2.5106084 -5.1329837 0.8082714 -0.92193484 -7.037286 -9.261969 -3.7663994 6.1740594 0.64131814 1.460957 -2.4922335 2.3079054 -0.0531521 -4.5694604 -1.9019307 -3.4671526 -0.58999777 8.455291 -2.8446596 1.2764708 -2.033578 6.7759595 9.104733 4.4113975 -1.7833972 -8.704344 -3.6730068 9.053393 -6.8785486 6.3437586 6.969578 -4.214835 3.3484828 5.796464 -1.1709418 -12.603942 1.8865113 12.87464 7.148532 -1.2081938 -8.00661 4.59836 9.935632 -5.1062856 -2.4354198 -2.3092828 7.5671654 12.771998 -6.21163 -3.512596 3.4142988 -8.528967 0.03573524 10.776368 -6.874362 -19.193642 2.6983907 -2.6820776 1.0157855 8.780975 0.5098154 -3.613672 -7.2991276 -0.28390464 -0.646616 -5.2942142 -1.7203084 9.111502 -7.191491 12.476182 5.179243 -4.001935 -4.5698752 -0.27671245 0.68402386 9.69023 -5.0615673 5.3762064 -3.2541025 5.7100935 0.033219725 -4.1481485 3.7093089 7.6033473 -2.587712 -7.1709967 -4.5932655 4.306892 -1.316749 -10.3485 6.4656324 0.46584246 0.5294657 7.699201 -1.7120169 0.5252711 0.7353307 -10.15765 -2.8466532 5.1671066 -3.199311 -1.9451821 -1.9334304 1.4442341 -11.656149 4.756035 4.198853 -0.7096462 -0.08959668 -0.60621107 -5.167769 5.5913796 3.35915 -5.312921 12.356502 2.029981 2.4755626 9.573129 0.617411 -2.5162628 6.000394 0.3314259 -2.0487494 4.0534177 -12.578999 -6.461897 -1.7622017 -8.850896 -0.9133006 9.030396 -6.9256907 5.486917 -7.799988 6.791812 12.415212 5.2718477 -0.4220773 -3.5528803 -1.5454438 -2.5572915 1.9321284 1.8715775 -1.0449209 2.4078395 -13.088821 -8.684903 2.9347868 0.72201943 -4.8741126 7.6892467 0.748118 -7.2140193 1.6894338 4.0993605 7.4170017 10.094712 0.94748914 -5.1367683 0.27382463 5.1725087 -9.494463 4.403172 -9.807629 -0.039926365 -4.1149306 -6.4963813 4.2563725 -10.931206 -1.1022961 -1.4550136 0.5971534 2.7401035 5.229771 5.8289895 -3.3515441 1.9063604 17.33666 15.55274 -5.780255 5.507752 7.1209354 -1.0964377 -3.9046829 -12.088548 -11.318213 -9.745663 7.429095 7.4477825 -7.984412 2.5165112 -1.8028467 7.045578 0.9913452 1.8883578 -0.65928805 10.274257 -7.0071883 4.8482356 -5.793096 3.971279 0.526778 4.0086904 4.2344413	2,7-dibromo-4-hydroxymercurifluorescein is a xanthene dye that is fluorescein bearing bromine substituents at positions 2 and 7 as well as a hydroxymercurio substituent at position 4. It has a role as an antiseptic drug, a fluorochrome and a histological dye. It is an organobromine compound, a xanthene dye, a member of benzoic acids and an arylmercury compound. It derives from a fluorescein. It is a conjugate acid of a 2,7-dibromo-4-hydroxymercurifluorescein(2-).
86289338	-3.5333374 2.3923664 -1.6515274 -2.5423727 -0.55921 -8.603895 -6.2248225 1.7577169 0.91367954 0.8326096 9.782814 -10.5081835 -0.6839752 15.006322 7.9845705 -0.4773915 5.6792984 -0.9281453 -13.278586 6.5093203 -4.050861 -6.1997986 0.82484937 -5.834272 0.45798808 -1.2667606 -1.8651817 9.022195 -3.0170188 -2.5277917 0.4408259 -0.6383064 5.479736 4.401307 1.4867458 5.21636 -0.78125584 2.6136043 2.1295335 -2.139277 -0.3482707 2.4325514 -2.8496513 -8.642901 4.854524 -3.488221 8.908362 -5.740918 3.08096 7.344789 6.8252163 -1.769534 3.2999544 5.546354 -0.8746426 2.3345745 -6.4457126 -5.067381 -4.3005905 -1.9317704 -3.4399261 -2.9741297 -3.9105196 1.7488768 -0.2173253 -1.8847754 2.1313865 2.6786618 -0.9589773 5.3526964 3.9570894 -2.6543849 -1.0571948 1.2782286 -3.3647015 -5.003751 -8.253095 12.48018 9.178605 8.72865 0.38468158 -6.252135 -0.31552553 -0.50077003 2.1919477 -0.94315934 -2.1875253 -2.910499 11.771442 -4.463962 -2.628292 -6.6646757 0.28414917 -1.0278409 3.1528747 1.4876566 3.1260216 -0.16990061 -3.607418 0.95953584 -0.38872233 -9.105851 -8.025061 -2.7849214 4.922255 2.4790354 0.72250456 -6.424544 3.1857655 -0.48114288 -5.349484 -1.2846857 -4.091765 -0.58627105 8.560984 -3.8064985 0.8159013 -2.0268614 3.5685246 7.305095 6.1161246 0.21387294 -5.2011576 -2.6214259 8.783048 -7.992917 6.118978 5.4365644 -6.585558 2.1527562 3.36625 1.6398284 -9.075925 1.5220411 11.698127 7.0905766 -1.7087895 -4.436515 4.1843767 9.164704 -4.294089 -2.567095 -4.2112722 5.3772373 11.388871 -7.6325874 -1.5635883 0.89537966 -5.507915 0.56284714 9.159778 -3.0618057 -15.623522 3.2340035 -4.4706287 3.6235325 7.0695567 1.0610296 0.7844434 -8.544269 -4.2229753 0.74093974 -1.8316485 -3.4806325 12.807989 -4.4369893 11.426122 6.2207336 -3.2703166 -3.8549824 2.0055866 3.2182646 6.6064563 -3.362982 1.7437794 -1.5653474 5.230105 1.7207711 -3.752631 2.8086014 4.162982 -1.9388527 -9.435082 -4.553366 3.200559 -3.2763128 -7.0006704 5.060725 0.10418062 1.091382 4.3908334 -1.5569927 1.5104697 1.0925515 -7.259847 -1.3759198 3.8284762 -3.493434 -2.2129197 -2.34517 1.4146966 -8.0140295 2.2405174 3.5301805 -0.88599384 -0.04000783 -1.9440222 -1.7620795 4.8348694 2.520584 -4.050404 6.35973 0.329722 -0.42838645 4.7759027 1.1490258 -1.0996517 6.4373283 -1.097332 -3.6608558 2.6273577 -9.252108 -6.140684 -1.687989 -6.226047 -1.9478413 10.182973 -3.813738 2.8334613 -6.75556 4.1654987 10.51841 2.7078495 -3.110904 -4.2946014 -1.119997 -2.9557004 0.40868944 -0.21593219 -2.4842207 1.040493 -6.797905 -5.351547 -0.5428938 2.404916 -2.0077455 5.164573 -0.30245903 -2.7742577 1.2138243 -0.3752445 5.291688 5.9504766 0.24821371 -4.451091 -1.0338027 2.5282412 -6.695937 2.5771635 -7.349406 -0.705892 -6.586948 -5.370893 5.788347 -7.793407 0.35819665 -1.7951717 0.8693693 0.2508176 5.403796 5.195188 -3.9438453 0.576701 11.945132 11.151835 -1.5344002 6.1608005 5.3602557 3.6021264 -1.5154754 -10.757178 -7.6658955 -7.460267 7.7356157 6.889199 -6.12897 4.346427 0.20613667 7.7280116 2.1495924 0.8526311 1.4398693 8.470766 -3.2023332 3.732796 -4.5942636 1.4401841 -1.381988 2.7173991 5.915031	3',4',5-trihydroxy-3,7-dimethoxyflavone(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5-trihydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',4',5-trihydroxy-3,7-dimethoxyflavone.
3081958	4.376984 6.3944163 -4.1581383 -3.6308975 -5.313834 -9.488973 -5.643491 -0.18067521 1.8990396 8.932997 5.8091497 -10.534901 -2.2946334 12.89184 2.3499815 1.5003213 8.578994 -3.929999 -12.376687 6.306953 -9.399976 -10.743131 -9.019998 -3.1174636 -9.420545 3.397578 1.1723219 17.154154 -1.1888636 -7.201891 1.1278259 0.79838276 -2.2485604 8.00018 12.617291 1.83225 -3.4469981 4.809613 -7.6809363 1.0006703 -5.401601 -0.17894262 8.820962 -2.734062 -4.3880525 -4.6035733 3.343106 -0.90396357 -0.9809276 7.9923544 6.457332 -4.017423 6.877584 -0.88198215 4.25153 4.325703 1.5053303 4.8970027 -1.9891047 -1.8557515 5.090506 -9.300356 -2.0989048 11.20285 -3.5169873 -1.9744799 4.2696834 7.2804546 0.8440052 -5.826933 -4.2276073 4.508304 -9.33786 0.3653091 4.116695 -6.034724 -5.443948 10.344626 5.1083727 5.92383 -3.5013871 -1.3634238 -1.8900025 9.410803 2.5368273 -8.209316 6.9269843 -3.4999251 15.881 -6.3644996 3.1778722 -1.6919205 -1.8720026 0.43497607 -3.8753211 7.1263266 -0.26400113 2.846193 -4.1246824 -1.5052342 1.0901475 -7.9590545 -10.394775 -0.12212359 6.3136516 4.355839 -7.8517833 -6.0432057 -5.8086853 9.286161 -11.2331 0.7646879 2.8956099 -0.9217005 6.8748527 -6.2181826 -1.3422511 1.0186131 7.0298924 9.085439 5.733737 3.7744703 -5.642402 -1.7368782 7.0745473 -13.73819 11.954884 8.141048 -6.499867 9.073898 7.9957123 1.4910505 -10.39074 2.1500025 10.116239 1.7678185 5.898352 4.9371505 10.699976 8.233732 -8.581922 1.1127014 0.05453211 5.5287814 3.315255 -6.7775917 -7.5424542 5.3692074 -6.383525 -0.1516254 -1.9878803 -4.5479884 -10.523317 3.4116693 3.608263 -3.527158 7.4211645 5.622058 7.7224154 -3.8186083 -7.4730597 2.9211278 -7.911013 -6.175557 -10.393885 -2.3261857 10.1091175 3.1642973 -7.5189333 -3.1504564 -0.70482695 6.9306026 1.040669 3.2829425 -3.0683656 -5.5183463 2.7270277 11.462388 -5.7712464 -0.6292974 -1.417597 6.7675543 -8.57396 -0.605666 5.7223935 1.3460623 -2.6322947 1.4182826 4.0734553 6.5253396 7.779822 8.805946 5.02839 -6.9210286 2.1343043 1.9628137 7.378633 2.264097 2.8907042 4.0100837 3.4133863 -0.76268893 6.785653 8.259973 5.2379184 4.8066263 3.9645653 -2.138157 3.0933187 5.5547624 0.7120899 -1.4592416 -6.1385617 -6.2585044 -0.009027213 3.519269 0.38124466 -2.2282531 -0.22276548 -1.2064452 2.9608135 -7.796004 -4.0470285 2.0042288 -3.4356184 -7.8063536 -4.2469773 1.6867994 -1.2079818 5.292783 3.1381776 1.05409 3.0951285 -2.1388693 3.226522 2.314886 6.26315 0.11199386 -0.7935076 -8.7082615 -8.005428 -0.6844516 -3.759733 2.8041406 -3.2828321 -0.12006004 -0.5437964 3.4638438 -2.5944583 -5.739274 4.7156444 1.6183611 -4.221112 4.05412 0.103826426 6.3560624 5.8125772 -2.999407 -0.3731193 4.7841015 -5.840958 1.0427065 -4.541382 2.6851342 -3.3518984 -2.4306486 2.8490841 -2.6524196 5.1103067 -1.583426 -1.1591822 -3.427145 -4.4062505 6.5519757 10.144639 0.23441857 0.09575105 -0.9444965 -0.25323242 -7.5279665 -10.065702 -3.248049 0.54083264 2.3408618 4.000158 -7.535854 -11.479106 -1.7701812 9.980843 4.2938995 2.4044137 -0.7065042 14.766958 -1.7250782 -5.0454574 -13.770953 2.5505261 -2.6230462 1.6477885 5.0957613	7alpha,12alpha-dihydroxycholest-4-en-3-one is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a human metabolite and a mouse metabolite.
56927779	-4.708388 11.354996 6.176167 -0.8245302 0.87043023 -32.012135 3.7928333 -1.4802134 19.577864 6.9001517 -1.3312409 -8.095664 -16.292341 12.085205 8.587955 -3.8585727 9.141599 -14.123528 -39.000557 18.054811 -9.464872 -24.436455 -17.609808 -7.470718 -14.601883 3.9294624 3.4225576 9.74674 2.9906933 -9.430674 4.045652 -2.7348292 4.671715 14.091814 27.956398 -0.42256886 -8.486998 16.112328 3.3416216 0.0139727965 -18.082848 6.1123986 -3.4550495 1.5335608 -4.5805526 -0.15091121 -1.7289876 11.220745 -1.264285 34.0105 11.167075 -5.087383 16.34863 1.3821874 24.733126 0.8632414 -6.832928 15.921592 -6.15056 -3.0427265 6.8675647 -11.744256 1.4459037 8.925613 -9.784117 -0.39650154 6.8724813 7.348965 -1.6856374 -12.79048 1.0185542 7.302254 -16.481682 7.2656145 0.45065188 -11.053586 -27.284227 18.183651 -1.2347672 3.9977782 -15.137591 -11.290183 -8.522958 4.7795477 8.713711 -3.5005953 14.606107 3.5924215 12.300787 -5.6059036 -2.1803656 -0.68750584 -1.0196803 4.984604 -2.8357654 -7.867948 13.357892 5.3295283 0.867089 -6.2604995 15.562379 -1.9691715 -21.835773 -0.54124856 15.731395 7.1359997 -1.8563244 2.6284316 2.4493432 7.3481236 -12.119488 10.3696165 6.98205 -3.5317538 23.409721 -15.788525 -6.5948815 8.420599 16.574911 12.693064 15.001798 5.559158 -18.18551 -6.0329423 10.139354 -31.39297 25.979792 12.480594 -20.68453 12.740433 -0.48112833 6.5477333 -19.816341 26.40786 34.2071 7.433012 8.427317 -5.8030286 24.303488 22.215014 -13.580762 -0.21418768 6.1074224 6.467795 34.71614 -10.941166 -12.857956 25.570812 -20.748568 3.474586 14.299988 6.757313 -15.362856 6.4622087 -0.31575975 8.92504 29.645653 15.443492 31.17447 -7.547617 -29.03057 2.2756941 -13.507438 -0.6524346 9.179697 -3.9119349 44.96772 12.334064 -17.440271 -0.623912 13.076534 18.565289 12.601469 -3.3289354 -5.3216224 1.2081426 19.620934 19.811419 -4.7783585 -2.728772 -17.84041 3.5631473 -15.954646 0.06965774 1.2688065 -6.714398 4.92285 -12.987372 5.5540686 -1.7276466 10.400496 8.679071 4.0315123 11.050082 1.7700701 11.517109 2.7757387 1.5240259 3.4781091 3.6776226 2.1585858 -2.0777285 8.9308 21.715569 8.562851 -1.2632532 -4.2128296 1.3105714 -0.4864427 12.88581 3.4627972 -4.1271887 -12.538792 -6.450064 -8.737847 13.310067 -2.8428679 0.87081736 7.2311087 -10.158461 -3.8243816 -2.3076818 -0.44485432 15.319197 -6.41711 -15.923665 -15.511037 4.662729 7.839133 7.2432 0.4656585 4.101279 4.7840767 3.0323296 -4.4698434 1.8601679 17.364563 -1.4043671 -22.23297 -10.058803 -5.947538 -2.4271262 -1.6334639 -3.3799155 13.745669 4.40428 2.8440824 -11.310849 -4.0451307 -4.274003 5.689765 5.325868 -10.954537 9.934385 11.022849 13.718211 0.1342902 -23.461031 -10.398256 6.931236 -12.365915 -9.63567 3.866313 -1.7336296 3.0257766 -6.2079186 11.444433 8.505351 16.061779 -2.8048031 1.8186641 0.27704695 1.581888 1.3334578 24.348572 22.361044 -2.496172 -10.75801 11.457048 10.488951 0.55531275 -5.0809894 3.7071147 0.8322226 15.597942 -14.300952 -9.9178915 -7.0522246 19.819029 5.9113145 6.968552 -9.619913 27.791296 -2.77305 6.504493 -23.765976 -3.7772293 -6.468582 12.936656 5.8982186	Alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc is alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc with beta configuration at the anomeric carbon of the GlcNAc residue at the reducing end. It has a role as an epitope.
67545	-5.848133 7.8189297 -7.2688627 9.17028 4.0328407 -2.9602206 -21.540937 -11.247849 -6.659851 17.54161 17.0384 0.7989645 -12.949949 24.659082 -17.626226 9.414013 30.621754 -16.985945 -25.01831 15.465714 -40.142006 0.9334109 16.386963 -10.64023 -22.944777 -3.3650594 9.392932 7.836083 19.523731 4.293105 -17.918116 18.553205 13.344901 22.904726 -6.4203362 2.0842943 42.145287 1.1230218 -10.074037 -2.7974458 -12.807168 -8.849912 -3.1115122 -7.389503 -23.423557 -8.929998 12.246811 -13.453069 3.555299 -9.044912 12.745333 26.905682 17.087364 -9.792649 -0.21052852 24.027912 11.247777 -16.761784 -8.623936 -13.680404 26.334606 -0.44832098 8.065935 -0.8161665 3.3326983 2.406066 16.243486 3.9616668 18.48632 5.026543 -12.045614 16.25633 -0.7713184 5.373492 -10.110257 -13.470139 9.122979 0.70935357 27.472225 -18.959187 26.350763 -3.4270363 -4.992284 -2.9785116 17.662037 -17.537445 9.959186 10.004109 25.338219 8.507977 -27.179003 -34.972836 12.875807 0.8824732 -7.252573 6.0513577 21.234743 -4.450948 -6.1679945 17.702284 20.120306 0.96467966 15.242085 -4.273375 -18.753176 20.076271 -4.040631 29.143705 6.186722 16.535587 -20.066765 2.0594895 6.9376044 -9.464106 -22.442448 -12.2307 -31.900402 2.0729837 2.7801719 -3.4030776 20.703247 -20.079172 -17.127958 -12.101543 -11.054652 -11.705658 24.190495 21.77463 0.040365733 23.03896 9.917873 -17.198755 -32.808945 19.20682 18.645906 17.767532 3.5958183 -10.461644 2.822605 -2.5111015 -1.7048395 13.530219 20.072332 32.97531 22.562216 -40.644207 -16.412025 18.784788 -15.002736 8.209848 -9.383067 -27.336302 1.9419463 26.557236 -6.6911287 -10.466476 13.86043 23.721592 1.0178133 0.3571787 7.7851915 -1.9289871 -6.0302625 1.9862546 -25.061388 -6.5990014 27.426937 -9.287747 -8.962637 -10.1040945 -8.789 2.135729 29.211061 2.0300148 31.706795 -27.974827 33.273853 3.4843888 -3.0441086 15.551021 29.291582 10.485063 -0.4190634 -10.1487255 27.159193 5.539943 -25.709167 3.555375 22.57256 12.977434 38.790413 15.924885 4.874186 -34.586792 5.4138327 -0.9611267 11.123984 -8.126996 -13.173417 24.373173 7.744482 14.013337 3.2193997 4.709785 -5.2614655 6.4948235 -17.468294 -15.629853 14.232109 7.057374 -8.914999 10.181276 0.8969654 17.526396 24.299232 14.963246 -14.589649 12.99999 -26.086765 -2.1258116 16.220518 -12.363024 -13.2403965 -22.46301 -13.72806 -14.10317 -5.123212 7.4626555 11.688768 1.3391635 19.574846 42.727203 8.753235 -7.261715 2.9774554 17.04674 -10.099418 16.296549 5.0569434 -11.458808 4.625588 7.059255 -4.8752766 30.079374 2.0520487 1.8007159 18.346268 13.552782 -26.259638 -5.4496317 6.5184226 29.004768 29.411917 1.7992682 -28.875408 8.666111 6.5597873 -20.11087 4.5373397 -3.1454182 -10.048861 11.078082 -5.3811245 -2.0511153 -10.146332 -17.506865 10.457987 -5.471101 5.9461937 -3.3490062 9.448181 1.9162056 21.865343 4.18495 43.53441 -9.783519 -2.0586948 -0.6293498 -8.346548 -11.081421 -28.445934 10.910152 -32.886127 8.771649 10.416043 -0.7602302 -19.022516 -30.376184 -8.800044 17.63756 21.137655 13.417045 19.638477 -7.770223 9.327668 -29.71078 -1.7673392 39.417984 14.061925 8.62873	Perfluorododecanoic acid is a fluoroalkanoic acid that is dodecanoic acid in which all of the hydrogens attached to carbon atoms are replaced by fluorines. It is a highly persistent, bioaccumulative breakdown product of stain- and grease-proof coatings on food packaging, soft furnishings and carpets. It has a role as an environmental contaminant. It derives from a dodecanoic acid.
78161839	0.5328418 11.076169 -2.767325 -5.937866 0.92705786 -5.078334 -13.388033 4.798854 -3.8425224 5.002983 8.998323 -9.053509 -0.010461301 12.228783 3.4092507 -1.2435178 3.789999 1.6792998 -12.469434 7.096161 -10.199612 -0.025493056 -5.8500385 -8.724977 -5.9765205 -0.048426956 -1.056256 11.1378975 -1.9991802 -5.3404164 2.8751547 1.0336763 2.9466841 6.2110996 5.4273267 3.7419014 5.3993306 2.6707768 0.07675574 -3.6381898 -3.9732826 2.4958782 2.6448255 -2.8582096 -4.0341167 -3.0856698 10.43378 -4.3405437 -0.5456537 3.5398464 9.104733 -1.1329814 5.4736342 2.724805 -1.1288563 -0.6658947 -0.1648746 -2.9856362 -8.8156 -2.0442798 0.9563764 -3.517262 2.3009877 6.4082804 -2.818893 -0.29715237 -2.6196313 2.0080776 -1.148673 2.0146384 -3.5244985 5.8984833 -6.1495075 -2.7822998 -2.9859488 1.4466708 -5.7972207 10.164723 9.655279 9.200272 0.68927014 -3.5702517 3.8054478 4.7935524 -1.9615563 -3.7413244 4.2995844 -1.3370063 14.093721 -7.0769696 -4.3706646 -9.106196 -0.43081927 1.2314488 -1.239011 5.2059374 -3.2494407 0.70980805 -6.330038 1.4544669 -2.6508834 -6.2984996 -7.5810437 -2.3679554 5.6174803 -0.08067311 -0.29395232 -4.4242005 -2.3921578 8.248573 -3.771541 -6.6811614 -4.936643 -4.237122 11.456868 -8.060725 4.0827117 5.556758 5.5514755 9.271561 4.2439003 -2.7356188 -10.480453 -1.1464219 12.046978 -10.0372715 14.952287 6.828099 1.6878043 6.2034755 7.410381 1.068961 -15.475953 6.23125 12.904606 4.0361686 -0.33923602 -5.0001802 6.774542 9.985047 -3.559997 -1.3744322 0.955415 7.2496142 9.501627 -9.391323 -5.148604 8.017891 -11.316668 3.6181636 9.295189 -3.3581166 -15.7686405 1.3177967 -2.073918 -3.337145 6.1033916 2.942101 4.882477 -11.315619 -1.8445532 -3.8918724 -13.094867 -5.371911 1.6012423 -8.127398 15.367404 4.621173 -1.4525934 -2.0171711 -2.682923 -6.3936996 11.122231 -3.3752675 4.894698 -5.091388 1.5990738 0.62787974 -5.1014395 1.128623 7.5796847 -0.34876177 -1.4582623 -1.1248151 10.685461 -1.7629354 -4.785739 4.5321507 -3.5668077 -0.1895673 14.835175 -0.9310324 -1.3027225 -5.423299 -5.0046372 -3.4925647 -1.4133673 -3.6112819 0.74565184 -0.22979873 8.610967 -8.762428 3.5529373 4.9554086 0.76922596 7.3128786 1.603851 -2.8124015 8.73901 6.7468905 0.13844144 8.384008 3.5863338 8.962896 5.9134073 5.9130445 0.11207785 3.6814435 -4.108228 -2.1996667 6.3202615 -18.67946 -9.150888 -5.526159 -9.565045 -0.886897 6.892974 -7.359659 3.638536 -3.1036272 -3.034851 9.5842905 3.2153893 -4.0078588 -0.027492192 2.6605542 -0.048298135 3.2885227 4.5651116 0.035143852 1.1725702 -10.223489 -6.494473 0.0084621105 -1.1568383 -0.6227858 6.342849 2.4064925 -5.6660676 1.7303872 5.626824 6.943428 10.839201 -1.8749444 -6.766346 2.5938268 5.2349277 -10.089813 -0.030646816 -6.574249 -4.9884124 -0.5728613 -8.581201 6.8507853 -9.578518 -1.6679605 -4.977371 0.571468 3.1416473 6.300751 2.4908834 -0.9185336 1.5903436 9.207191 18.517654 -8.330301 5.249828 0.27569288 -3.3924835 -2.2107477 -6.609479 -9.428167 -6.0642004 8.152342 5.724843 -5.403389 1.4639323 -4.7906933 3.6506019 -3.6298773 3.1530764 1.4432796 11.155444 -7.1090508 2.0051992 -8.274748 -0.4066733 2.1402607 -1.4587488 2.979922	LDC4297 is a pyrazolotriazine that is pyrazolo[1,5-a][1,3,5]triazine substituted by a piperidin-3-yloxy group, [2-(1H-pyrazol-1-yl)benzyl]nitrilo group and an isopropyl group at positions 2, 4 and 8 respectively. It is a potent and selective CDK7 inhibitor and exhibits antiviral activity. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an apoptosis inducer, an antineoplastic agent and an antiviral agent. It is a pyrazolotriazine, a member of pyrazoles, a member of piperidines, a secondary amino compound and an aromatic ether.
9812715	-12.859285 24.941118 -11.003582 -6.914343 5.5465875 -37.942184 -8.907115 8.534331 0.9854211 7.69966 15.022582 -34.515793 -7.9337316 21.823727 10.56177 -2.055922 13.481765 -1.3005657 -59.11679 21.769325 -27.85309 -37.13194 -14.34949 -31.070063 -11.284134 19.790134 3.3468254 33.743122 -9.351759 -21.588694 0.7877058 -15.883758 19.442219 35.28674 23.69718 18.593542 -11.227479 20.622776 -6.672333 4.05287 -19.058413 1.6326133 -6.3093686 -18.673117 -16.568644 -12.719952 17.123549 1.8600284 2.8224688 38.323265 21.625504 -4.4589505 26.57186 17.81386 20.029278 2.9412796 -14.30511 2.7780774 -16.921576 -11.797744 0.85039175 -10.366261 4.100749 25.747744 -8.98803 -4.99461 18.730808 24.839691 -4.678045 -1.9777169 5.124351 14.0705385 -24.838575 0.07979862 0.16755082 -20.385674 -36.384834 37.667637 31.107975 28.669935 -6.2424445 -24.99396 -5.640319 17.332283 7.8078847 -8.68935 10.2585945 -2.258466 44.926792 -16.483402 -6.456511 -11.778965 0.989251 9.242776 -7.875045 12.78095 12.0282755 4.634539 -11.169403 -0.23852912 15.485403 -18.22582 -43.9122 -5.623308 29.678917 6.0298476 -1.8629731 -9.283368 6.729758 28.506224 -26.98373 -8.858182 -17.086952 -8.955607 38.330574 -22.187016 8.076413 2.3027716 16.704874 37.058243 27.400743 0.56257063 -38.76736 -10.325859 35.472237 -50.599953 49.23667 26.485495 -16.421762 29.613285 24.948242 -8.243064 -41.71997 31.46375 57.019947 16.129303 9.211884 -10.6144085 41.86494 35.358875 -15.3543 -12.070402 0.7275482 25.095228 52.56692 -36.239693 -19.732582 34.533 -43.206463 3.601639 29.637108 -3.0625176 -58.267197 10.424992 -9.894682 3.2011158 53.758446 15.909738 24.979622 -33.736237 -30.695034 4.8675127 -34.88103 -16.995289 27.447432 -15.877597 65.21192 31.2944 -31.66935 -20.719048 -3.9080734 25.144754 30.456676 -12.8342085 -0.9679417 -15.721715 33.024925 29.266127 -23.602547 -2.2794867 -0.43566117 -3.4606829 -35.05757 -14.109069 24.143232 -9.498864 -12.11612 6.259793 16.653168 5.14433 30.704851 19.800638 5.8279524 3.0935621 -18.650854 6.374283 18.957552 -1.0878975 -0.61253273 -2.3380418 -1.0041388 -34.685974 21.24904 35.00973 6.3681583 -1.8031758 -1.3128482 -6.6577373 13.8822155 14.208331 0.4790954 16.29278 5.341666 -17.964895 15.227865 13.80543 -9.142443 6.541547 1.9998686 -11.52174 12.912134 -30.979574 -22.843672 7.3947806 -39.28174 -19.958817 2.2998767 -12.275315 0.63836694 -1.5843288 7.738107 27.40173 4.2787137 -6.712872 -8.028239 0.8571252 17.916075 -0.3809034 -11.130528 -9.26628 1.2583077 -18.897459 -14.849523 2.629327 10.02896 -10.551669 14.400113 -6.854165 -10.797376 2.6703367 28.808622 24.438534 -5.219791 16.019064 -12.321527 8.690498 23.708984 -34.238667 -7.1084194 -15.350984 -6.9702272 -27.111603 -20.631895 4.004237 -17.238998 -3.1650455 10.507105 7.326596 22.555195 6.5269766 7.0527434 -13.281939 4.143311 28.4118 42.13207 -0.4459584 8.269321 6.7625675 7.7108216 -4.15689 -40.167725 -26.092707 -16.74363 22.136284 36.917583 -23.672606 -2.6672366 -0.826722 40.776047 2.9002547 13.548132 -13.347644 42.705544 -11.617126 11.183504 -33.950348 14.998198 -5.884691 12.798045 20.748219	Telavancin hydrochloride is a hydrochloride obtained by combining telavancin and hydrochloric acid. The composition of the compound is telavancin.nHCl where n = 1-3. Used for treatment of adults with complicated skin and skin structure infections caused by bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It contains a telavancin.
25010743	-1.6912359 5.110931 -6.3626585 -20.569378 -10.580163 -7.9948277 -10.634561 9.870354 -9.403069 17.377232 16.849716 -15.304518 15.427492 11.55029 11.928193 -15.433255 12.532537 2.1460354 -30.720747 -11.867847 1.3909581 -13.187203 -6.714286 -24.284029 -6.9847646 -2.6789985 6.4453735 39.388336 -12.566598 -15.359314 -2.97498 -2.3501823 8.460725 7.0004864 19.483877 13.1434555 -1.0014699 11.7185955 1.8958216 0.8265095 12.493394 -7.213796 -0.55878586 -19.433899 -16.24807 5.4795775 2.7529335 2.0667753 -2.3300602 14.2873335 17.738487 -8.599248 20.205948 21.795883 11.50685 -5.8620486 -10.128068 -8.586306 -3.1573443 -15.498899 9.556633 -16.108889 0.09949872 24.798576 -9.763986 7.3203173 7.0033956 -7.357479 17.31543 2.2127173 13.187364 8.112747 -24.213903 4.7941375 -9.219868 0.2218261 -16.795023 9.137919 13.517124 -6.9193645 -13.580201 -1.6384168 -6.731671 10.01858 5.4646463 -0.44711545 0.14469445 -7.0568542 18.69675 -5.702938 -3.7729511 6.666124 21.54284 3.2796535 2.2944803 -0.4251803 12.810812 0.58127624 4.994977 -3.9573097 5.826834 -5.7945766 -19.561674 -11.016352 -8.9466 11.680067 -2.1407566 -6.6152887 13.4625845 9.078034 -7.831969 5.444414 -26.648752 -4.5074043 -5.557081 -10.50575 -8.160184 8.724812 12.99239 29.842098 21.37467 2.898559 20.094818 8.348327 6.7801695 -35.418118 20.942215 21.439865 -6.305136 19.50823 15.339922 -4.3103857 -24.192675 12.976896 23.239931 -2.8598535 -4.7324433 6.217194 42.27767 23.370148 -18.96196 -0.2647256 -4.355472 16.641726 15.764462 -55.00468 -7.633879 5.472645 -33.26233 5.9514866 -10.154733 -3.355326 -39.122215 16.649094 8.507366 -3.0416133 16.218948 25.690834 35.777115 -16.946085 -34.773666 8.413158 -4.570338 -21.954084 11.173966 -4.469164 6.273882 25.660028 -16.778093 4.3657165 9.020603 21.98702 -0.44070172 8.730254 -11.771993 -7.3398037 27.2672 21.575447 -16.16824 -13.738921 4.2302623 -0.27973306 -20.086203 -3.4556952 21.93191 5.7924223 -15.167667 3.6950417 1.2869275 7.665911 2.5903533 26.873093 10.104481 -8.198941 0.08062312 3.0967171 17.159813 0.85549676 6.2564 9.429885 -1.3807179 -1.2328267 11.499401 12.519013 -4.5438294 -6.8830667 6.9814215 -10.022135 8.795264 2.1632695 -16.238655 12.299569 2.136803 -22.600143 13.4796 -6.4081626 5.1458716 -1.4300883 18.923485 -6.6475935 1.5910006 20.008566 -20.060463 10.750086 -32.048252 14.580999 -5.5891643 5.8181605 -0.8920456 4.594426 4.900889 9.065289 -10.749998 -15.736103 7.290149 4.705146 7.0678067 -12.191722 -9.74525 -18.609056 -3.9783807 6.7076836 -1.3470939 -7.961153 -5.9674 7.108501 2.3267813 0.108425945 -10.155587 21.111986 8.111207 0.35234484 3.371764 3.2213528 1.8791858 -8.602196 14.17445 -15.49235 -6.116077 -9.841281 -4.713514 -27.402468 -13.08083 2.755089 -2.7292094 16.443235 9.108892 8.692572 10.391397 -4.279511 -10.350183 -7.831337 10.320475 14.750234 3.789747 14.213875 0.27493882 6.5460105 10.673874 -1.5051465 -29.459175 21.058266 -16.45365 -1.9527144 17.794855 -5.0465565 -0.8333124 -3.9480503 26.39578 17.786291 20.281631 9.642211 15.287196 5.057188 -0.4390339 -15.308678 7.2724066 8.952942 7.9513283 7.6153126	3-decaprenyl-4-hydroxy-5-methoxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a decaprenyl group. It has a role as a human metabolite. It is a methoxybenzoic acid, a monohydroxybenzoic acid and a member of phenols. It derives from a 3-decaprenyl-4,5-dihydroxybenzoic acid. It is a conjugate acid of a 3-decaprenyl-4-hydroxy-5-methoxybenzoate.
124202391	-1.1387303 5.4289536 -3.5048554 -1.0971637 0.3818133 -3.8608837 -8.133146 1.3416674 -0.86381334 1.8219589 3.792445 -5.3339896 0.4616986 6.366522 0.30141184 -2.743622 3.5326228 2.4973712 -9.688983 2.5217025 -0.311412 0.48002166 -1.6029015 -3.510707 -1.2938093 -1.1112735 -1.5978801 4.378936 -1.2130315 -5.0572267 0.092194885 0.52086574 1.7446939 4.0360193 2.2640262 2.2212698 1.51866 0.8895456 1.6522425 -3.1340752 -0.4761983 1.0880756 0.41566712 -3.194246 -3.3931212 -1.4916699 5.0026503 -2.6379218 0.14082697 -1.0566468 5.510134 0.7046859 1.6866236 3.1559665 -4.2849355 -0.66581136 -1.4823724 -4.4499965 -3.7019677 -2.9364583 -0.95137703 0.3183162 -0.6710956 1.4825302 -1.9514825 1.1920185 0.1036971 2.342948 -3.5764074 5.272291 1.8340712 1.7787023 -2.76016 -1.3465126 -3.5028641 -0.24311294 -2.5404646 4.264134 6.759458 7.359536 1.5980635 -2.94135 0.63109136 4.7324157 -3.2027948 -0.6440278 1.94574 -1.1703372 5.632617 -2.4384537 -2.648952 -6.4765177 -0.86693984 0.008738318 -0.07360777 2.0233378 0.51065403 -1.1412876 -3.7213213 2.2994 -0.24751574 -2.2609713 -3.828073 0.05166214 2.0216289 0.82725626 2.6852946 0.10358824 -0.6885968 1.9673197 -1.5930778 -2.9780972 -2.6928513 -4.157288 6.6454687 -2.0364554 1.6022004 1.815432 1.9985923 4.8580923 2.702013 -4.135334 -4.8318825 0.07437134 5.643756 -2.8177938 6.7929897 3.0581045 0.4396395 2.6391292 3.591709 -0.8817138 -6.2874656 1.3566774 7.856368 1.7593967 -0.5224685 -2.641154 1.3750488 5.0508647 -1.0604846 -0.952127 1.8733495 2.763561 6.532586 -2.463266 -5.026897 3.8513746 -6.1104975 0.029400073 7.428623 -3.9222198 -8.296185 1.6344775 -1.1487336 -0.47917044 2.1795256 1.4488559 -1.4991385 -4.259109 1.4693648 -1.1659496 -4.993667 -0.6595391 3.1042864 -4.519302 9.034732 3.026508 0.096371956 -3.6248243 -2.31607 -2.983611 7.03451 -3.546749 3.5605693 -2.886668 3.5399816 -1.8383499 -2.6238966 1.8448657 3.793292 -1.1840925 -0.48479024 -3.5660708 2.989152 -0.4842266 -4.8011045 3.6782775 -0.049626518 -1.1706057 7.3251805 -1.7346165 -1.7112868 -2.1092145 -4.290306 -1.4965882 0.1398116 -2.0921943 1.1989259 -0.8760932 3.7904968 -6.5575123 0.39331797 0.43549553 1.2926544 1.9926091 0.058241732 -4.2252645 6.097378 -0.20538014 -0.16611351 9.197462 2.75084 5.638421 4.3665304 2.8721282 -0.18151708 5.58527 -1.1705313 -1.3041446 2.6943588 -10.044914 -3.3113565 -3.0980573 -5.265534 0.8354411 4.4288034 -6.076324 2.3868377 -2.3841937 0.37810925 7.6043844 1.3284043 -1.0268683 -1.9181256 0.8671109 -1.4735467 0.36138296 2.3787444 -0.9468768 1.1268396 -8.075024 -4.5533586 0.5436158 -0.96396923 -2.1733449 4.4797883 -0.36670783 -2.7634153 1.9987566 2.8597002 4.571915 6.285571 0.14914754 -2.204158 0.54215074 2.8768418 -4.668556 1.250387 -5.829747 -0.6502608 -2.671801 -5.5703235 2.3013113 -2.8160498 -1.2985848 1.0108715 3.0271468 0.6413188 2.214203 2.4032242 -0.12227369 1.4759277 8.085255 9.435048 -2.2479496 3.9637177 4.0746064 -1.221047 -1.6931379 -5.1414046 -6.2786107 -4.7235317 4.2066965 2.6493208 -1.5875542 1.2934448 -1.2437546 1.9935187 -0.94630915 1.3066274 1.6195815 6.011575 -3.0451655 1.9419763 -4.598188 1.1452241 3.5655167 0.98617625 2.968476	3-amino-9-oxo-9H-imidazo[1,2-a]indole-2-carbonitrile is an imidazoindole that is 9H-imidazo[1,2-a]indole which is substituted at positions 2, 3, and 9 by cyano, amino, and oxo groups, respectively. It is an imidazoindole, a nitrile and a primary amino compound.
71768070	-2.1797132 10.08846 -6.3795094 1.1997569 -2.4414165 -10.185393 -10.8510895 1.8674066 2.6337113 9.048562 -0.33674848 -5.0365806 1.9953893 19.758177 8.069095 -0.19926101 10.011149 0.41773137 -17.944881 8.74854 -6.614368 -15.281088 -4.7589955 -5.0559993 -4.0848293 2.553481 0.12596741 12.514332 -1.8580577 -8.971156 -2.3856165 -3.955682 4.729728 8.484755 9.58887 4.4581265 1.0622622 6.900319 -6.62795 0.079275526 -2.3871424 4.645064 10.909078 -7.9458437 -2.6371431 -8.544196 6.0585184 0.005541481 -0.28397477 10.578809 11.584365 -5.874281 11.7796335 2.1942291 3.010216 -0.5267401 -4.929744 -3.7909071 -5.1445975 0.12609208 4.695292 -3.5085905 -4.9416485 7.782673 -4.4372983 -0.09745013 -1.5261956 11.247775 -0.85511005 -5.152719 -2.0019345 8.987069 -9.137777 -4.423554 2.073792 -5.7044315 -6.9548254 11.482797 8.816613 12.040316 2.7078903 -3.2133808 6.4724636 5.825234 -2.018358 -3.431275 10.112573 -6.9411016 12.002675 -5.899383 -0.9657775 -0.6636081 1.6499001 2.0158522 -2.5480578 5.447784 1.2414438 6.1049647 -10.794724 -5.6361523 -2.5744078 -10.612668 -14.203563 -2.411429 15.950178 0.5335676 4.8599806 -10.19353 -1.1627703 3.4203498 -4.9623523 -4.333548 -5.228768 -4.5249567 14.184344 -9.24819 7.706517 -0.45042354 6.6449986 9.99968 6.330113 -2.314475 -11.36987 -4.8411326 14.738796 -17.60739 14.8476515 3.7341993 -2.1026773 11.602542 12.50557 3.273282 -13.844308 5.424027 19.42002 7.4176493 2.585781 -3.9592388 7.5930767 18.567703 -5.0826993 -1.2759265 -3.229729 5.916503 16.318949 -7.3818007 -4.2001386 4.6473274 -13.774653 3.3156514 8.023308 -4.945239 -25.924902 3.826807 -0.08017328 -3.8008497 14.537224 3.2094524 6.314971 -12.959473 -5.531708 4.5801516 -8.19719 -5.1438246 3.4072943 -4.087899 14.317714 6.634829 -11.937638 -6.9660797 -1.4133875 6.5693736 8.649983 -1.7637802 2.4828932 -8.22244 2.7945094 7.950856 -1.8990319 4.195633 5.869746 2.2647002 -9.305625 -5.6140876 6.8804216 -9.2907915 -12.748419 6.4941664 1.4028436 0.033160448 12.42979 2.882256 -0.36942214 -1.3238522 -3.6168747 0.83976644 8.445381 -1.9618363 -0.7386792 2.7768707 1.9032817 -16.249485 6.019217 8.767073 0.15830001 4.521478 4.79033 -7.2796555 8.536029 7.645263 2.2334943 11.359954 1.4474874 -5.001291 4.8220897 1.7915032 -4.9251604 4.101844 -0.78766066 -10.117086 3.517469 -14.561433 -5.8274403 0.3977744 -10.577977 -9.304339 1.4083083 -3.4174619 3.9484217 -5.1082764 4.234329 10.39522 8.671742 -4.5970993 -3.010583 -1.6299162 4.8516026 -0.5838752 -0.43494952 -6.588004 -2.9445617 -6.0386634 -8.458254 1.2848588 -1.3552607 -6.6851506 1.6257325 0.9478035 -6.3324256 -4.4567738 5.095918 7.9074883 -4.2629824 3.2658794 -0.7118216 5.7595625 8.633233 -11.386943 0.53105307 -2.4600313 -8.650285 -1.8244611 -12.375769 0.19348003 -13.37779 -2.8659701 2.7950997 -1.6160259 0.053765625 4.212564 3.8828123 -2.0766997 -4.174922 10.595095 10.080256 -6.300082 5.7759347 7.327705 2.5906472 -3.6778147 -12.447053 -8.949345 -6.1092973 9.156684 7.527495 -11.7241955 -4.540371 1.8484644 10.368941 3.362253 -2.8164978 -1.87306 18.666616 -0.97329783 -1.5787373 -13.090494 8.427207 -3.414063 -1.004999 8.689669	Cytoglobosin C is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
22935151	-0.70921147 2.481742 -1.3595892 -1.5495721 0.6058254 -4.790003 -3.8136046 2.2777748 -0.9714375 1.7667704 4.750852 -3.447097 -0.26766196 5.194793 3.3605251 -3.4761608 0.2104052 -0.6043563 -6.58849 3.5101345 -3.4842172 -1.1595094 -0.044953234 -2.9365222 0.06786005 -1.470302 -0.51377034 3.8007636 -3.0488086 -1.7424439 -1.6169388 -0.9649395 0.50718594 2.7229624 -0.17335847 3.110099 0.39382657 2.4752336 -1.1584376 -1.3034354 -0.45548382 1.822014 2.3912284 -0.8525611 -2.0598357 -1.4102702 5.023275 -2.8140886 -1.2383685 2.922309 3.7134395 0.13835286 2.7707434 2.719988 -2.0196452 0.39805472 -2.9182575 -2.5085354 -3.2468326 -0.38558564 0.23086919 0.36604577 -1.3571875 -0.46711758 -2.6373208 1.3317105 -0.41398132 0.6231217 0.4153092 0.9081633 1.0297924 0.29120368 -0.37041056 -0.21478067 -1.8108023 -1.7749733 -4.264259 4.3506823 4.43318 4.7299066 1.7482543 -2.2507253 0.3513373 0.1932415 -1.714669 -1.0754163 -1.0897739 -0.17333059 3.98481 -0.545261 -0.9463661 -2.2324011 -1.602425 1.327441 0.35068166 1.4395669 3.1378193 -0.68490183 -2.9287868 1.1553729 -3.5444143 -1.9194045 -3.7099755 0.0025267154 1.5179256 0.638235 -0.45243764 -4.9348226 2.0837278 0.18881926 -4.580618 -1.2568235 -1.0256393 -2.1081543 3.6324296 -0.55470645 2.6753197 0.8284178 -0.9374503 4.271552 2.6666498 -0.12500803 -3.4719808 -3.4284022 4.251046 -4.1174893 3.43741 0.6187121 0.63526523 0.95122266 2.6252072 -0.495154 -2.725476 1.4002326 2.0021696 1.6649292 2.1633224 -2.8920612 0.6776096 3.5080214 -2.5948775 -0.14551564 -1.7127028 0.6550925 7.2439566 -2.3978963 -1.0721806 1.9892001 -1.5363256 0.37812197 4.754674 -3.4009998 -3.999593 -1.0240058 -0.106095664 1.0321549 1.3592578 -0.73177904 0.3765922 -2.7357416 -0.8876524 -0.14697464 -3.6511128 0.9082548 2.7472181 -2.0246572 4.100674 1.8481568 -2.5907516 -1.4289172 2.01132 0.2833616 3.8237367 -0.82126254 1.2597442 -1.300546 4.203662 2.941314 -1.994669 -0.7514101 3.0839913 3.3414264 -2.9020395 -0.1858178 1.4017847 1.3358445 -2.8692515 1.8154871 -0.35549024 1.0180798 3.3877716 0.8846736 0.75571066 -0.16890259 -3.262869 -2.645251 1.9512422 -0.5521372 -0.9143594 -0.76252943 -1.1404072 -6.1925893 2.8372557 3.1852453 1.241118 1.4649783 -0.5937529 -0.77443326 3.4873362 3.7879145 -2.5684905 2.6504965 -0.9254551 1.4860551 2.1413913 -0.15213434 -0.93924314 0.75742495 -1.2204739 -1.8811438 -0.20327884 -3.4161527 -4.351938 -0.5418492 -2.9486928 -1.9171095 3.927667 0.52300495 1.0852425 -1.2028768 1.216711 6.788221 1.066238 -0.21327853 -1.2461777 -0.63779247 -0.36824426 0.39486676 -1.199853 -0.96356785 0.9297546 -2.815205 -1.0962404 -0.572274 -1.0390327 -0.7053319 3.560749 -1.073004 -2.6528902 1.1751677 -1.0614585 3.8992171 3.0486531 -1.1759657 -3.4106877 -0.35329473 0.8302417 -2.6737285 0.8049784 -2.9585543 -0.0029650778 -1.2109095 -1.0988791 2.0705862 -2.8788505 -2.0050569 -1.9691634 1.7669563 -0.9361303 3.9461555 1.441324 -1.8510005 0.8761966 5.682604 6.036392 -2.6921723 2.7367022 1.6571786 2.1331396 -1.5781882 -4.5408382 -4.1904883 -4.1608663 4.44419 4.299102 -3.0919254 4.102964 -0.560915 4.3847566 0.62013036 3.2369604 -0.03856837 4.364881 -2.2808373 0.66567373 -2.267254 -0.80102867 0.351758 1.611687 2.3208616	O-cresol sulfate is a phenyl sulfate oxoanion that is the conjugate base of o-cresol hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an o-cresol hydrogen sulfate.
6449780	2.4461133 4.008526 1.0234044 -3.4760044 0.74311674 -4.745063 -2.1490679 3.9985967 -3.3473814 4.1724834 4.379302 -6.8975763 0.5867585 -0.54910517 -0.057352774 -4.3904214 1.2130734 3.3004212 -9.686317 1.0336355 -2.8734045 -4.1721635 -1.914132 -9.135691 -3.232733 6.246137 0.8156796 8.131387 -3.6630607 -5.7044697 0.35902297 -3.6867898 -0.2953314 5.640658 7.8543057 3.9415808 -3.6828012 10.25289 -0.9400978 4.515868 -2.4010444 -4.485304 0.24054748 -1.2258884 -7.842815 0.83391625 -1.3458823 2.6265488 -0.5992293 6.174247 5.1703224 2.3201866 5.5167108 5.151471 4.1417212 -4.5016136 0.024319533 -0.5425026 0.21623576 -2.683243 0.22810501 -8.387749 0.22567609 9.810517 2.7397869 -0.41150832 0.86422807 0.17008495 3.5249262 -4.5858536 0.9656707 -0.70387673 -4.34627 3.359713 -0.23222381 -0.22623345 -2.8822057 6.1943917 0.9460526 1.0046145 -4.5919533 -1.9254923 0.54910284 6.2639856 1.7730691 -0.47198397 2.2139528 1.6530564 7.984451 -6.092944 1.7319456 5.233465 5.1945014 -1.0669378 -0.46234763 -1.3456426 1.4738863 0.10636331 3.244485 3.0161939 3.5160983 1.8059747 -5.751197 -0.38477284 -4.793332 5.0923567 0.86120343 0.28863043 2.9542687 6.9050837 -3.5751104 4.00254 -6.4835415 -2.855692 1.4373318 -0.97188526 -1.8971682 3.7148252 5.5264754 8.346786 9.288675 2.7477195 -3.8580832 -0.8555229 4.5542417 -13.837924 7.514957 8.626058 -1.9699559 6.43497 8.47552 -5.0046372 -4.5516443 4.543937 8.02154 -1.4620515 4.399235 2.5094807 11.340556 2.915966 -4.5764127 0.3575706 0.9868556 5.0634885 9.619924 -11.228656 -4.640173 9.380383 -7.4253206 1.05236 1.9245539 -0.33236092 -7.9611683 1.8454791 -3.2626367 3.0703344 5.346485 8.34276 12.848638 -2.2846682 -10.912325 2.2444234 -4.3095336 -5.5436535 6.084266 -0.35859716 7.232404 8.361656 -4.653187 4.895167 2.8687265 6.5750127 0.67439026 1.1476408 -2.4642413 0.38334948 10.725053 4.9911427 -7.0602717 -6.9396205 0.014768958 1.6806166 -4.8825054 0.82708764 6.1603317 2.9696412 -1.8271365 -1.3916485 3.986852 5.798683 2.3291745 9.050751 -1.4501241 0.25965974 0.03692132 3.3797445 2.0294886 4.67011 4.5806513 1.7811972 -4.254325 -0.4799861 2.5633442 4.148594 1.8881032 -5.587493 0.42504868 -1.3569156 -0.023624072 0.5753046 -2.297729 0.093064785 3.334501 -8.490388 1.6948911 -0.94488513 -3.6977077 -3.3836067 6.201795 -3.8077228 -2.8436787 4.854823 -4.725849 5.28511 -13.204912 1.0575664 -6.119054 0.20319052 -4.05415 5.1872005 1.4004357 0.861035 -2.6881707 -3.3587015 0.2874845 0.84210217 10.122644 -0.7074583 -5.7664948 -2.4867752 -1.588689 -2.476851 0.7754787 -1.1216873 2.2487807 2.0796435 1.7946203 -2.2567787 -3.7289171 5.5011888 6.487798 0.3094145 -2.7103655 2.3672698 2.7202303 -0.8299426 6.321706 -6.3386464 -7.3385186 -4.5701313 0.8665734 -5.6049914 -1.2903696 -2.5784853 2.830379 0.07755938 2.943893 -4.675074 6.832142 -2.4516816 -4.5091333 -1.8553002 2.2733364 1.6369201 1.8095485 9.61875 -2.2888527 -2.8871553 5.030571 -3.1870806 -4.6270733 0.71945727 -1.0021846 -1.4037883 6.4185333 1.7237904 -0.30832112 -2.423889 7.629115 4.860628 6.1838136 0.35955274 6.650426 -0.2497124 3.3594043 -5.8412104 3.8732457 -0.25786093 3.1689355 4.7201495	(+)-vernolic acid is an optically active form of vernolic acid having (12S,13R)-configuration. It is a vernolic acid and an oxylipin. It is an enantiomer of a (-)-vernolic acid.
5283578	4.625027 8.143228 4.77304 -16.13479 3.9530509 -9.6004925 -5.7438803 11.476893 -12.314572 7.3044286 11.821274 -17.127583 2.4099796 -6.813321 -3.6357052 -8.250966 -3.3270545 11.060757 -18.188374 -1.4774048 -11.324237 -7.798835 0.1085951 -26.748386 -4.5507784 16.563044 2.2007 16.000776 -11.517554 -11.30702 3.0930429 -10.71789 -2.2423375 11.820007 14.491004 12.591143 -10.964269 27.990898 -5.401141 14.92379 -3.9954073 -20.195143 -1.3810374 -3.908953 -19.751179 0.19558357 -5.780185 7.833299 -2.1035779 14.371529 13.925023 8.2236595 12.553326 11.206111 9.526566 -15.067396 4.1519446 -1.2356951 1.6540787 -6.8648863 -3.5610106 -21.96671 3.8473523 25.497652 12.457147 1.3971386 -1.040943 -2.7953043 5.4077625 -4.977328 -0.9094315 -4.249083 -8.831392 11.577836 -4.949386 1.5169318 -1.583827 11.742455 2.9175966 2.3183692 -15.03096 -3.55068 1.7254463 15.270231 5.0420413 -1.4837458 7.5197973 6.1233287 25.194754 -11.701171 5.712786 12.649032 11.547809 -2.8257334 2.497344 -1.352202 1.6416649 0.91252583 9.824191 16.012121 10.727348 10.248677 -10.549825 -1.815117 -16.459103 10.004745 2.2595153 5.505268 7.929266 18.079786 -10.519998 11.020476 -16.6882 -4.254439 3.0838766 -3.2018206 -4.7817926 9.221186 12.583673 20.350597 23.594187 8.743978 -13.454613 -0.58285004 8.503049 -29.340216 14.060448 22.917366 1.3499734 12.877522 23.400064 -13.554141 -7.771726 9.082119 13.975878 -6.8387322 8.537398 5.067424 27.804129 -2.0739 -13.981354 2.3856683 3.0184853 10.727686 22.322657 -30.823725 -10.358706 21.94397 -17.49056 2.4542966 5.8042064 -0.8047472 -14.089036 6.972599 -10.749908 6.8057895 11.307886 20.624125 29.963608 -1.6707773 -20.199463 4.4895945 -11.7856455 -15.318299 15.996468 3.3687956 11.690342 18.22084 -8.934302 15.483698 7.5261493 18.183235 -2.90157 1.3679092 -5.64924 -1.2686186 28.251204 11.935958 -26.558195 -27.51923 2.136458 2.9308615 -9.421806 4.2719693 15.402569 9.567735 -3.278134 0.5532337 11.710708 19.12167 4.793083 25.534664 -7.0814667 -2.0162957 -0.49192074 4.0124536 1.9077798 14.334947 11.220644 3.2157845 -12.225717 -1.5134546 7.4670105 6.599193 4.077606 -16.75041 0.98915446 0.3898751 0.47127748 0.66062564 -7.9063134 -1.2870384 11.102427 -18.723042 0.5714609 -1.5808146 -14.44784 -3.9655142 17.294603 -8.539783 -7.0186234 12.989515 -9.9728365 9.881234 -36.489716 4.87841 -10.957145 0.45882905 -14.10149 16.264711 -0.16954176 2.8857465 -11.764325 -8.682598 2.264466 0.19513668 22.015528 1.3828367 -9.598911 1.8487306 -2.1877024 -7.357763 7.136721 -5.3715463 7.958988 8.479302 4.2380075 -6.059381 -8.809712 17.285122 13.077584 -1.7523756 -2.0056224 5.577479 3.4088573 -8.098253 13.300225 -15.024946 -14.557257 -8.709013 3.6242967 -12.014276 -1.982221 -8.158576 11.141749 0.0038459748 2.5048838 -12.702137 16.986084 -7.0994563 -10.673816 -8.273205 0.9934044 4.338408 1.7993487 23.170824 -8.775103 -7.9661727 15.068969 -8.865608 -11.4336 -0.4601842 -5.683337 -4.332259 18.98537 8.97966 2.5322397 -1.0839808 14.337663 12.522803 16.91516 4.6130753 12.718757 -1.1179742 6.9997754 -14.924675 11.134362 -0.25156808 8.666796 10.318653	N-[(17Z)-hexacosenoyl]sphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
150885	-2.579841 1.9128555 -0.40953964 -0.9939755 3.062055 -3.6623495 -3.214691 2.0795982 -2.311556 0.7696986 2.4026601 -3.0918334 2.8037863 4.8212085 3.9748883 -0.64220417 2.236662 1.4256339 -6.239213 3.508129 -3.1705713 -3.523639 -0.45777705 -5.3068495 0.031510398 0.4486481 0.7641331 4.539804 -3.0304253 -2.4620154 -1.4634893 -1.4018137 1.8709207 2.23252 0.61924124 3.4109297 0.981075 3.6500993 -1.188827 0.5582203 -0.80084443 -0.27264333 0.5876922 -2.5133007 -0.719286 -1.5628359 4.7662344 -0.77805454 0.6150288 4.16415 2.8030958 0.9147482 2.4751468 1.8452302 -0.9302098 -1.89892 -1.445095 -2.5707896 -2.1375782 -1.1699927 -2.665056 0.20827436 1.0347655 0.8883594 -0.4399347 0.51448673 -1.6962842 -0.052792475 -0.87386364 1.0950054 0.4626054 2.2232761 -1.0135778 0.2872945 -1.3276702 -0.84503025 -3.3855891 3.2724075 4.0764203 5.6304455 1.008875 -0.86422396 -0.05690867 1.3022275 -1.2097442 -0.43281087 1.9070125 -1.6307487 4.4954886 -0.9444144 -1.2153842 -0.9289105 -0.28802496 0.9735924 1.1599872 0.70900273 -0.47173688 0.4888798 -4.4968786 0.48792857 -1.1301937 -1.8771542 -4.414648 -1.9635086 3.047086 0.020597922 1.6097099 -3.7509325 0.85555756 1.7153109 -1.3093665 -4.1756077 -3.4487019 -0.6581886 4.887849 -4.061302 3.9833856 0.36956304 0.4174443 5.7306986 2.4046881 -0.3600525 -3.9563198 -0.41692978 5.167229 -4.9594884 3.0442214 3.1004462 0.6871637 3.7661521 5.226332 -1.0239595 -5.184625 1.3694217 5.4265013 1.7105956 -2.0477583 -3.94275 3.820113 5.7243137 -3.3249795 -0.7187772 0.15259556 3.2821376 6.123496 -5.3828654 -0.81690073 0.99508405 -6.140495 2.824077 4.7016253 -0.8275387 -8.3314905 1.5367224 -1.648823 -0.30738774 4.1887965 0.19492637 1.718566 -5.5888414 -1.3019807 0.69632894 -1.9874284 -4.319076 4.9577837 -2.6869853 4.0368056 2.8898485 -1.2471181 -2.1255698 -2.002496 0.61006236 3.6922088 -1.561124 1.9123586 -2.0353673 2.3012629 1.1096702 -3.7463064 -1.9006565 6.151791 -1.5202107 -2.4028163 -1.0831056 4.6969533 -1.3594542 -3.7246447 1.9623271 -0.7809842 1.0896927 6.021135 0.3162948 -1.3089402 -0.38064885 -3.705709 0.32177857 2.431916 -0.5161077 -0.72063273 -2.0600066 1.1085131 -7.148811 3.1144636 0.9371556 -1.9192269 -0.060146324 0.21358122 -0.016288638 3.7658412 2.3378093 -1.2353914 5.204356 1.1930597 -1.5647715 3.742657 0.7605753 -2.5142183 2.26273 -1.1347101 -2.549902 1.0126745 -3.792567 -3.5493736 -1.5662181 -5.5721474 -0.09962867 2.5894487 -1.567066 1.4461318 -2.07011 -0.47236153 3.8980596 0.620455 -1.8549508 -1.1771176 -0.052460752 0.1287374 0.7222818 1.9227105 0.21914732 2.1746573 -2.3410516 -1.1825132 -1.1936623 1.2152482 -1.7268676 1.6106166 0.21997505 -1.3529739 3.1941524 2.0505126 3.6698525 1.5971482 0.28700382 -4.632849 -1.0304639 2.7802398 -5.377706 0.559913 -3.8114426 0.54083586 -2.1906621 -4.602984 1.0704151 -4.3848104 0.16916358 1.1958914 0.78142685 1.7151353 1.7280501 1.2618582 -0.9317931 0.22653793 6.084171 6.41251 -2.8686357 2.8933976 2.3524327 0.48149475 -1.3769436 -3.554998 -5.3766656 -4.190433 3.698207 4.1728377 -3.4241266 2.7012398 0.55518496 4.5325036 -1.1058555 2.7866857 1.3014317 4.4484587 -1.7158101 0.8502729 -2.2192066 0.88196516 -0.26219606 1.6986042 2.5194972	N-methylserotonin is a member of the class of tryptamines that is serotonin in which one of the hydrogens attached to the primary amino group is replaced by a methyl group. It has a role as a plant metabolite and a human metabolite. It is a member of phenols and a member of tryptamines. It derives from a serotonin.
9543463	-1.9881113 2.3889341 -1.4954417 -1.2461605 0.44660476 -8.325837 -6.1462927 1.465448 -0.06816294 1.3371193 6.935814 -7.52962 -0.117175534 9.989021 6.256806 0.564779 4.7807527 1.9685189 -9.794342 4.39862 -0.6923467 -7.5099387 -4.5973854 -3.03222 -0.28843522 0.5850742 -3.0072575 9.113456 -0.036125302 -2.8231459 3.62573 -4.578506 4.7195134 3.7468245 1.0435412 2.1170137 0.04648633 4.210852 -1.9708546 -5.075151 -5.542279 2.9133344 4.0693607 -4.721293 4.1881747 -6.045219 7.132983 -4.9094424 0.17523685 4.857916 5.810321 -3.5461097 5.4811034 3.0166986 -0.70970136 4.568161 -8.495061 0.07201389 -2.9381814 -0.044690013 0.8180112 -3.3779936 -5.2901983 6.5689254 -0.26432538 -2.7873309 3.4007404 2.305454 -0.83522254 1.4344392 0.6041928 -2.667757 1.6250143 1.1549288 0.8721852 -2.2533526 -6.6763463 12.995435 7.90945 4.124077 2.1629248 -2.4844413 2.46355 2.018396 0.6077556 -3.6374476 1.9871078 -6.1228523 11.796968 -3.9785469 -0.45117223 -4.549185 -3.3291528 -1.8687084 -1.9932492 2.311375 0.39906353 2.4264011 -4.772494 -0.47301406 0.49962962 -9.149373 -8.464047 -3.06742 7.0746512 3.9007337 -0.41352433 -5.6764555 2.6257792 1.8897295 -3.2456968 -0.29795593 -0.57460105 -1.3066794 10.509918 -4.7869816 -0.9270628 -1.4053752 4.230564 7.260087 2.1729019 1.3025417 -3.7897615 0.66550446 8.944891 -10.254979 5.2636533 7.2837563 -2.9552243 2.9807887 -0.39361733 1.6281272 -8.3144045 0.3944158 11.564335 7.974056 0.4883114 -3.0514143 3.5108147 7.113952 -1.1498996 -0.2999122 0.7696648 3.1593857 5.6794662 -6.2876625 -2.1377122 -0.7443372 -8.011418 -0.6784037 4.5274954 -1.8725027 -11.440913 2.1298993 -1.0281515 2.0353892 5.8772464 -1.6592553 -0.37373716 -7.160615 -2.8934922 -0.27255428 -1.1728913 -4.0879807 4.741341 -1.1140491 11.235794 3.645031 -3.0912895 -6.8935566 -0.6014849 3.3605676 6.399423 -2.940399 -1.1911397 -0.93536764 2.56514 2.7628524 -3.7728126 5.807063 -0.5973588 -0.1252991 -10.863587 -3.2315998 3.827636 0.030065037 -4.1721897 2.2823007 0.3851092 1.64867 5.3017735 -3.427453 -0.44190818 1.7683461 -3.9153898 -1.843421 6.9070106 -2.287294 0.023782432 0.7165428 3.6861088 -5.9639463 1.9872969 4.53884 2.3960814 -0.4522665 -0.6966303 -2.2516985 3.1081526 2.8623157 0.86888343 3.0759299 1.1175711 -6.164512 4.672338 2.67449 0.869308 1.3833079 -3.8326757 -0.95957506 6.033855 -9.262688 -6.6011343 -3.6421046 -3.5355086 -4.2029967 3.8789804 -3.0896044 2.806761 -2.4437304 4.451825 5.3429766 6.5033813 -0.6919161 -1.4838307 0.73762596 -3.3834853 3.695915 -3.3365386 -4.756675 -0.028921217 -8.485466 -9.548383 2.3767579 0.6894056 -3.859883 3.064428 0.8195913 -6.2036347 -1.9024485 4.149189 8.018532 3.7137613 3.5186002 -4.4462266 0.5089663 3.8009648 -4.5506005 -1.4882797 -6.536069 -2.6493602 -5.702055 -3.618751 3.477562 -9.031815 -1.1355697 -2.1627972 0.58941805 1.3493049 4.547868 2.0929837 -5.4366884 -0.37168097 9.566037 10.403869 -4.5924497 2.358398 6.9553576 -2.221102 -0.65927017 -12.67022 -5.5393524 -5.404683 9.295376 5.2499733 -5.6591315 -0.7904259 -1.6849416 9.280784 1.4990901 0.9649255 0.40101868 9.28953 -0.85404277 2.4362993 -7.139896 2.2115896 -4.9876313 2.455005 6.914192	(+)-6a-hydroxymaackiain is a member of the class of pterocarpans that is (6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene which is substituted by a hydroxy group at position 3, a second hydroxy group at position 6a (resulting in the CIP stereochemical designation changing to R,R), and a methylenedioxy group at positions 8-9. It is a metabolite of the pea phytoalexin (+)-pisatin, produced by the pea-pathogenic Fusarium oxysporum forma specialis pisi, and a number of other fungi, including Fusarium anruioides, Fusarium avenaceum, Mycosphaerella pinodes, and Stemphylium botryosum. It is a member of pterocarpans and a tertiary alcohol. It derives from a (+)-maackiain.
20843359	-4.651965 3.8168275 1.0821831 -0.15439904 1.3758777 -15.284468 -2.1935859 -0.3615206 3.2790866 5.194757 3.244715 -8.661394 -3.4072874 9.727688 7.6764097 -3.039274 2.8005605 -4.748635 -18.930004 9.892775 -6.881661 -7.5692143 -4.9705033 -7.9156036 -3.7225552 0.57400924 -0.40770707 7.5874405 -5.0938864 -5.6488953 -2.3240914 -1.1220913 2.6440291 8.077575 7.0726576 4.035914 -4.640358 7.8814983 1.0193356 0.37674507 -6.2918563 2.5214713 1.1485932 3.0594807 -4.076841 -3.4455328 5.8166037 -0.82228196 -1.7145364 13.538644 6.738834 0.18173003 9.157146 3.5933943 6.910293 1.6441638 -6.590476 2.545794 -3.3609838 -2.4668314 1.6097307 -6.697504 -1.2871212 5.041422 -5.2792854 0.03782767 0.41634712 1.1019462 -1.2537098 -0.56292194 2.5205896 2.3216822 -4.455052 2.409447 -1.9152273 -5.476393 -12.678377 9.924708 2.3405442 6.701344 -1.5210184 -6.130047 -1.7972467 3.2528222 0.97467166 -1.3821473 2.1542785 1.2979099 7.8497076 -2.1274383 -1.313994 -2.724835 -1.3000625 3.3357937 2.3935025 -2.4648783 6.9410233 -0.3657024 -2.4152083 -0.6638807 -0.10259651 0.16479325 -10.385571 -0.22368863 6.6367407 2.5218837 -0.32273912 -2.4297178 2.984872 4.3574424 -8.734009 1.1561913 -1.4592996 -3.6557996 7.440142 -4.918826 1.5604542 3.2728338 4.2772527 8.362312 7.127242 1.0494765 -8.182877 -5.031417 8.34432 -11.965063 11.571408 5.5009003 -5.4866595 5.793191 3.832621 1.4139286 -6.73567 9.820992 10.751809 1.7578074 2.2200694 -4.110631 7.7246313 7.7389865 -8.511143 0.9773983 1.5585204 2.7500577 19.899622 -5.1846795 -5.9466634 7.7432103 -8.848815 3.114938 10.099946 -3.530752 -7.406574 1.532887 -0.5757277 5.180418 9.515463 4.0575223 11.647048 -4.9595833 -11.2629 0.704059 -7.0022798 0.10772082 6.267445 -3.2525468 19.192556 5.9039607 -6.1511416 -1.98179 5.713316 6.6191473 7.461115 -1.1356906 -0.2279995 0.57104135 11.45051 8.598079 -4.6478176 -2.8760428 -0.8017079 4.2415457 -6.3357983 -1.5294131 3.799705 0.12878177 -2.1030142 -3.3534117 2.5375485 0.2225899 8.014811 2.9772828 3.0526042 2.6581714 -3.1368244 2.37592 2.7759848 1.3437073 1.3401961 -1.3583798 -1.5975616 -8.327273 6.152596 7.9000134 3.2412682 0.43536058 -2.0290332 -0.95767003 4.2720704 6.3239174 -2.0852165 2.370717 -2.6085443 -1.0808125 0.90062517 6.626857 -3.7690213 2.1686714 2.0861416 -6.5515456 -1.8413379 -5.286465 -3.7233975 4.435906 -7.663695 -5.3903947 -0.6017286 1.6509284 2.7531812 1.0493288 3.3273964 7.9621964 2.2128742 0.57101506 -3.5082428 0.1592992 5.509515 -0.37560835 -8.58884 -3.5548885 -0.21371755 -5.375336 -0.32087725 -1.222402 2.0556805 0.45228037 5.4558496 -7.242688 -4.046303 0.3391161 1.2536477 6.431713 -0.029391587 1.7172624 -0.05557079 3.764525 2.4147754 -10.762411 -3.5786245 -1.6026886 -2.759204 -6.2648735 -2.288701 0.17576337 -3.6056526 -4.708058 3.0418143 4.7254996 5.064407 4.2810245 -0.13926227 -3.4046862 0.8820959 10.153001 14.434368 2.6329877 2.2328746 -0.93924135 5.019873 -0.9294536 -6.6909366 -6.402824 -4.864863 4.9393616 11.536758 -7.525192 3.363084 -1.8497856 11.693381 3.7600074 7.5909605 -3.6827981 13.185397 -2.6429374 2.6519938 -7.8990755 -0.36645138 -0.39477187 7.8785315 4.5502987	Glucolimnanthin is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a (2-(3-methoxyphenyl)-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a monomethoxybenzene. It is a conjugate acid of a glucolimnanthin(1-).
52922063	1.4627774 5.224099 1.3801447 -8.437955 -0.78242266 -6.397732 -2.3619478 4.9326186 -6.2139044 3.3142636 6.617042 -8.70741 2.506727 -3.2233016 -1.2721899 -4.6952367 -0.35825485 4.4263573 -10.594841 1.278545 -6.1935644 -5.511732 -0.33220565 -12.570274 -3.9625144 6.5693765 2.5432296 8.418172 -5.8312526 -6.7016234 1.4884765 -5.724778 -0.60894054 7.6769724 8.003094 7.611672 -4.2241707 11.653734 -1.6290125 9.135627 -1.644072 -7.4966016 -1.8646201 -2.3340662 -10.419409 0.9272883 -1.2785088 3.36777 -2.263823 7.211757 8.064982 4.6316037 5.2777295 6.646273 4.9781866 -5.5311933 2.5080905 0.7771236 1.1886029 -4.3291607 -0.9655576 -10.530306 2.6510582 12.289947 2.6874304 2.0196562 2.4826083 0.3231704 3.009367 -2.589072 0.7668482 0.7633256 -6.336004 3.1164382 -2.6651301 0.39371514 -2.983022 5.0743256 2.1203113 3.4939532 -7.8817883 -2.1354628 -0.19426121 8.88893 3.208218 -2.2922635 1.1162597 3.0711427 12.259976 -5.5241647 1.7463622 4.3096046 5.02142 0.9633063 -0.0130327195 0.6612121 1.3115352 0.5127047 1.918803 5.993276 4.845178 3.4264345 -5.8194394 -2.0046198 -6.0444202 3.0975065 -1.641492 1.5855329 2.5685647 8.536032 -5.454719 1.8740263 -9.502002 -1.4546695 0.53761923 -1.0454116 -2.3634117 6.4405613 5.7293143 10.155305 9.936792 2.8221865 -4.554173 -0.4138221 5.4536576 -14.630175 9.651075 12.692755 -1.244381 6.291592 12.166377 -5.036359 -5.543732 4.680778 8.303528 -3.7679837 2.3343089 1.9149157 15.560128 0.37211314 -5.575557 0.2761817 0.7016909 6.2026024 11.029468 -16.568386 -4.889232 9.3998165 -8.34206 0.13519605 1.2340076 -1.4472455 -9.015682 4.274619 -3.201661 1.9739983 6.133352 8.973617 14.403038 -2.8697066 -11.425063 2.9349153 -4.8440447 -7.551997 7.0519023 -1.2821965 7.546242 9.482285 -5.3730593 5.82706 1.8422221 9.194179 -0.22127129 2.1134055 -3.1106653 -1.1593198 14.395648 7.599537 -12.807681 -13.2261305 2.4078565 0.59929675 -5.998247 3.384731 8.367438 5.136677 -3.1216347 0.81724167 5.28432 9.15173 3.7460654 12.4002285 -0.8908638 -3.3300078 0.34171885 1.6128979 3.525305 6.6197934 5.271851 0.8347733 -5.453548 0.19855988 3.3928802 3.9514804 0.3406499 -6.78145 2.8770096 0.53090906 2.1608956 1.3024002 -1.8359789 -0.12525414 4.8703737 -7.3446846 2.7776973 -0.11323124 -7.489879 -2.9007785 8.298085 -2.9145007 -3.0370708 6.858309 -6.011301 5.105243 -17.52512 2.6488814 -5.505796 1.643322 -7.4771447 7.413352 0.98520446 2.6015344 -6.6178045 -4.664256 2.6413894 0.9070897 9.384585 -0.32881156 -5.097336 -0.57995635 -1.5387075 -1.6930673 2.5543916 -2.015811 3.0754588 1.8260432 0.75023556 -2.7141464 -5.7848377 7.8631616 8.457673 -0.30292192 -1.4671087 3.5086799 0.6374358 -3.470669 8.19234 -5.6246433 -5.211459 -3.7150674 1.9321632 -6.9183555 -2.603558 -2.3267772 4.0436354 1.2035552 3.0346127 -4.0500054 9.02671 -4.5702558 -4.243072 -3.5139585 0.87399924 3.194551 2.246645 9.175333 -3.5059326 -2.2420826 4.9353294 -4.5042257 -6.73121 1.9664937 -1.6167387 -0.00924319 9.464093 3.9863806 0.8436844 -0.5049729 7.140305 5.0901723 10.299563 0.28814533 6.54951 -2.5636206 1.3834968 -7.732485 3.7927084 -0.24433027 4.495338 4.2261662	N-oleoylthreonine is an N-acyl-L-amino acid obtained by formal condensation of the carboxy group of oleic acid with the amino group of L-threonine. It has a role as a mouse metabolite. It is a N-acyl-L-amino acid and a L-threonine derivative. It derives from an oleic acid.
161333	0.3498702 0.63996685 0.48650014 -1.3224915 -0.99791265 -1.6651037 -0.76681584 -0.048710942 -0.33190048 0.86208314 1.8215159 -1.3265548 -0.117649674 0.5931243 -0.67114604 -1.1167696 0.5178139 -0.6506398 -2.0433397 1.521361 -1.5919745 -1.6446853 -1.1284 -1.6080785 -1.1102903 0.42930728 0.35954347 2.317068 -0.6737524 -1.8170478 -0.96446586 -1.4133887 0.14276755 1.9406734 0.84164083 1.2529713 -0.43754846 2.3300064 -0.5466752 1.9382179 -1.3060731 0.51314193 0.21214451 -0.80139184 -0.48746487 -0.15558377 0.45691937 -1.1603286 -0.19295056 0.6140114 1.7098303 -0.33367702 1.2380768 1.6782955 1.0403968 0.5983794 0.98073906 -0.8407928 -1.3738691 -0.8047985 0.10037464 -0.91988945 -0.16801703 1.4367173 -0.1370529 -0.15312171 0.7169439 -0.49561977 1.1364174 -0.0116559565 0.5293505 0.8971031 -1.4549618 -0.43355876 -1.1490495 -0.53329635 -1.4643685 0.98095834 -0.07383287 1.399842 -0.67310596 -1.9843683 -1.013989 0.09379 0.4841289 -0.67115754 -0.9555773 1.6133809 1.4997779 -0.10879232 -1.5389619 0.98927534 0.35717314 0.8500313 -0.61753714 1.4383111 0.8291929 -0.18255195 0.6634215 -0.26888624 1.0532252 -1.0623931 -1.038341 -1.3793314 -1.8545992 0.2102273 -0.17494078 -2.4018764 -0.097759694 1.7358354 -0.59674764 -0.84769577 -2.0148098 0.018160135 0.91189104 -0.027137205 0.98590857 0.064067036 0.1011134 0.15128823 1.8045852 -0.53914505 -1.0759795 -0.33268285 0.08179894 -2.2757447 1.9115411 0.8498938 0.123397715 0.98631525 1.647616 -0.5457912 -1.5071696 1.7830973 1.2498382 1.2240343 0.80308527 0.5939153 3.3264174 0.80508024 -0.85518295 0.19343896 -1.4263389 0.40983605 1.9517325 -2.9693322 -0.5699911 1.6509775 -0.008906753 0.8045435 0.16268897 0.52668124 -1.3635402 -0.54113126 0.09809215 0.6204184 1.9000747 1.0782663 2.140508 -0.35923237 -3.3271227 0.51904905 -0.9896246 -1.5126792 0.61518264 -2.022656 2.3183239 1.5155821 -2.1189177 1.3241602 1.4161242 1.2740384 1.0262053 0.5725229 0.16037199 -0.81689036 1.7260885 1.6981723 -0.077654526 -1.5696518 1.3000153 0.60308063 -0.9332386 0.26839525 0.94368416 -0.3504963 -1.0629051 1.4467524 -0.10724437 1.1592205 1.4203737 1.5112777 0.53547597 -0.3644098 -0.97003627 -0.12773927 0.91430056 0.6509254 -0.0297945 -0.7406055 -2.1767235 0.22195911 0.5001699 2.031391 -0.11582243 0.029867657 0.37358826 1.5467257 0.394761 1.6734093 -0.89260775 -0.6732098 -0.035525404 -0.90111727 1.2328943 -0.503521 -1.7873303 -0.7510341 0.7710082 0.75370777 0.38106334 0.2919802 -1.3235681 1.2571326 -2.0506446 -0.5030124 0.98776805 0.53030664 -1.238243 -0.5922065 0.5235102 1.0424255 -1.4000685 -1.253285 0.6554674 0.44383815 1.3950341 -0.84478426 -0.9878564 0.11758735 0.95444703 0.8967564 -0.34027302 -0.044666506 0.8999301 -1.1887741 0.5460155 1.1494675 -0.25016207 -0.53646487 1.0277269 0.10852276 -0.17965072 -0.39984977 -0.47898972 -0.3112567 0.5150569 -0.87770605 0.2280345 -0.8497962 0.78848433 -1.2683611 0.11591838 -0.12918971 0.46830547 0.43558973 -0.55483854 -0.3862546 0.49911243 -0.93864495 -0.4706869 0.135663 2.3475885 1.3880903 2.235135 0.1529596 0.47046065 -0.9727202 -0.69617337 0.021480441 -1.4615055 -0.50028914 -1.7236437 -0.30174527 1.608006 -0.37675145 1.4542582 -0.15735853 0.6391214 -0.51696706 3.1416576 0.2527821 2.3728018 -1.3212092 0.08205417 -1.7272211 -1.0218275 0.5575882 1.79707 2.03573	Methoxyacetate is a monocarboxylic acid anion that is the conjugate base of methoxyacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a methoxyacetic acid.
132282545	8.13887 11.283164 1.9865098 -6.111447 -2.2681634 -8.644676 -7.7293096 3.8922598 -9.736507 8.385728 12.1492405 -6.9556518 4.2232723 4.714197 2.6783435 -7.379189 6.386762 4.7007704 -17.111876 5.677634 -4.1772814 -7.5288267 -4.219179 -8.851867 -8.828062 5.9045343 7.3388124 12.620125 -4.4656653 -8.706831 -0.9230412 -4.703287 -4.324954 6.140095 16.76219 6.1173434 -0.11494893 6.010957 0.8705988 3.5261807 0.43460888 -4.531817 1.0524526 1.2610682 -7.2107964 4.457036 -1.5311552 1.5244663 -2.3872714 1.7964832 8.373466 5.6186814 5.2492347 5.3529634 1.0327344 -3.6695967 -3.1285212 1.0286196 1.9043818 -5.0644174 2.0819168 -6.9307694 -2.1053536 8.7390995 2.9159224 -0.41136646 4.2539988 0.5989864 5.9063873 -11.130474 7.3679824 -0.42478058 -7.3508024 0.17458841 -1.7186372 1.1192677 -7.2701902 8.32601 1.8580241 4.3168664 -4.4852767 0.40439588 1.2314302 10.651721 2.31797 -1.9323423 -3.2058406 -2.1205635 9.794367 -5.362231 4.428519 4.078701 7.147566 -1.984051 -3.1380472 2.0416918 -1.2733271 0.31536624 -1.1770186 2.3531582 5.966602 -1.2582502 -7.2756624 -2.0277188 -4.235788 7.3174305 -2.2153893 1.8269199 4.182467 5.629054 -5.1833606 -0.0063240677 -10.590957 -6.203533 1.1113822 -0.6217764 -7.4901614 7.1032043 6.450239 10.077705 12.949044 -1.3262231 2.9135349 2.3311663 8.831778 -18.634523 11.095599 11.015762 -4.727824 8.113341 9.1707 -4.484241 -5.9405375 4.6816707 9.868694 -5.8357778 3.4666626 0.629909 12.618979 4.680387 -1.2105665 0.39725342 4.010899 6.898824 10.008403 -13.530759 -4.460235 9.23255 -6.8768597 -2.9609013 -2.1249003 -1.9593278 -10.00481 3.552357 1.0307866 -2.5290756 -0.054992974 9.883033 13.9149065 -2.1766496 -12.200008 8.33057 0.37415886 -5.6798778 9.677447 -0.17222162 5.5016804 11.747643 -3.174727 4.324104 -2.2110114 11.463242 -0.92107785 3.2284114 -3.9814131 3.6382189 12.223261 4.3252234 -3.479878 -4.6448994 2.788871 2.9157739 -9.916144 -2.0058017 5.004457 2.7052245 -5.916187 -3.0369985 3.0443969 6.132925 4.0884023 11.836857 1.734998 -2.9747682 4.5011497 7.396041 7.6560082 2.09442 6.943483 2.9228768 2.7306962 2.0335197 0.85224617 0.5334015 2.8002963 -5.335302 1.2755058 -7.266778 4.6355243 -3.2474976 -0.55373704 2.609842 7.4996257 -8.057621 4.797845 -3.317049 1.176159 -7.3942347 4.905716 -3.5718806 -1.4543153 7.383511 -4.663714 4.2423553 -13.402091 2.8019676 -8.858244 -0.79126006 -3.19171 6.5503435 3.28473 2.349117 2.4178107 -3.5787783 3.3840036 -3.4019203 6.004689 -5.454167 -6.9664984 -11.173561 -4.310433 -2.9303186 0.55230176 -6.1530366 1.455957 7.175075 -3.5304778 -0.26541665 -4.389806 7.7273073 8.23965 3.3452616 -0.25344932 3.208551 3.1343641 -4.3957887 9.921821 -2.0720923 -10.925038 -6.683936 4.492083 -7.020061 -3.473035 -4.497977 1.1299078 3.9125202 10.487681 -2.4608686 9.298114 -1.5050052 -5.1440496 -2.2761185 1.5984111 1.154214 0.7944649 11.691292 0.8450554 2.8619153 6.1774106 -4.1141644 -8.441336 6.503213 -4.569909 3.234235 7.676893 4.738808 -0.535758 -1.7329022 9.253703 7.5885043 6.5768933 2.749568 4.7157397 -0.7075854 1.3606794 -1.9336648 0.23128605 2.9101055 4.3327165 3.2646368	7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoate is a docosanoid anion that is the conjugate base of 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid.
10766158	7.77579 3.79589 -0.7644093 -2.0204554 -7.048103 -2.8680413 -5.369514 -2.5161326 4.94846 10.4555435 12.929223 -9.803242 -4.1698565 15.353053 5.468968 -0.799711 19.228863 -2.73826 -10.716963 4.3441777 -3.0397735 -16.48642 -9.531638 4.3832107 -9.92788 3.667085 -2.1851451 17.178036 0.14758684 -9.907853 3.5312994 1.862081 -2.618761 8.0394535 14.014387 -0.8249073 -1.707386 6.637356 -5.5842285 -1.6542175 -7.532396 6.176316 20.134975 -7.7352023 -2.4261675 -1.8747778 0.21390532 -1.2826402 -3.164662 3.9423144 8.105269 -9.086482 5.996951 0.7433537 0.8804765 14.747486 -2.2759712 10.789515 -2.1525276 -1.3812481 12.550715 -10.066299 -4.996824 18.261951 -5.708273 -6.1389565 4.277364 6.6088967 1.8718253 -4.990601 -9.753835 -1.1224774 -10.532322 -2.4766905 7.5913982 -5.268385 3.2351477 14.244735 5.3205557 7.284206 -2.902194 -1.8687565 -1.0430073 11.889866 3.2813783 -7.5608234 4.396918 -7.8785496 13.714965 -3.456243 7.6338887 -2.554511 -6.527403 1.7051508 -0.7899448 8.494387 -0.63447344 6.0257106 -9.020765 -4.918159 1.4259223 -14.844634 -7.178422 3.161021 8.501154 9.335498 -7.1700945 -13.892794 -5.7667794 12.019195 -10.549814 8.153756 4.896308 -2.4233563 11.02776 -6.384093 0.29760605 -4.398356 7.442555 11.491544 3.6239412 5.446173 -4.7285113 -2.479768 13.899236 -15.288843 12.620867 2.578203 -3.9217181 11.276635 -0.03769415 2.2070904 -12.872145 3.5240462 12.536466 7.2671304 4.7135277 4.655875 12.0736885 10.029491 -7.54199 -0.9985052 2.2386692 5.4890876 1.3261452 -8.760609 -10.81593 5.6832447 -4.130471 -2.9194484 -8.330813 -3.0022278 -8.940262 3.9773626 7.495517 -2.0515432 4.5100803 5.7177176 9.3413105 -5.705633 -3.825054 2.9374115 -7.0797615 -3.8681183 -15.206684 2.3133316 13.661367 3.730953 -10.699773 -7.1736155 3.0221305 9.752546 -0.044011936 1.0098403 -4.1506577 -4.6785245 -3.5383687 7.9410424 -2.85655 4.4466386 -7.4482794 6.1769047 -11.003437 -0.95148134 7.2494 0.37019542 -10.734858 4.7493496 2.9499454 1.903357 10.678603 4.824856 4.205411 -8.968953 8.091366 -0.21469057 11.978566 -3.0247252 2.2594292 4.664313 4.024983 4.7634215 5.062001 11.951552 4.695305 5.695154 10.201356 -2.1970692 4.541791 7.0058346 -0.20910248 -0.34596592 -8.778915 -10.709793 4.8651266 0.60886997 0.10775097 -2.6838322 1.3247317 4.3999634 8.284893 -9.149114 -7.281291 -2.645624 0.457307 -12.953086 -2.4447422 2.1144156 3.6560543 9.413497 -0.48259813 3.5229962 5.7968473 -6.185034 2.065361 4.6764317 4.6339426 -0.99683076 -5.8697515 -16.11205 -6.893133 0.9028262 -9.9581175 4.3673663 -10.268877 -4.6750274 -1.2891135 9.213398 -7.6960216 -8.727152 1.8516178 2.5512693 -3.332322 1.1470995 1.2178409 12.316647 6.4669285 -4.5944424 3.970154 -1.8227971 -11.923472 2.7125964 -8.207124 1.3601899 -5.615164 -8.147309 2.9872322 -1.5663751 6.4610367 -4.3379326 2.8858545 -2.7620943 -5.707872 14.496721 10.06695 -1.1547236 -2.7515256 5.46951 -4.5862446 -7.865379 -14.950726 -5.0191545 -1.7210947 2.4893634 -1.1016314 -6.0791483 -16.922459 1.6263261 12.543328 6.326298 7.262105 -2.597869 18.459679 5.6432996 -6.907785 -17.390352 2.8421953 -4.4607925 2.8219478 8.994677	3alpha-hydroxyolean-11-en-28,13beta-olide is a terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by an alpha-hydroxy group at position 3. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a metabolite and a plant metabolite. It is a hexacyclic triterpenoid, a terpene lactone and a secondary alcohol. It derives from a hydride of an oleanane.
121596216	4.707586 6.4077835 -0.3697396 -4.527935 -1.7114053 -12.06745 -4.5172496 2.7230966 2.1449857 11.361663 8.267154 -10.1917515 -3.5546951 8.633019 3.2349222 -3.0132208 7.9798436 -4.723995 -15.027319 8.208144 -12.6694 -12.227897 -11.0583 -6.1440563 -10.595402 5.906253 5.4284763 16.14207 -4.2277265 -9.356208 -0.6028601 0.4849121 -2.6879585 10.97834 13.644137 1.7838157 -3.0584168 9.349113 -6.635436 2.986747 -9.00738 -1.7081871 10.483475 1.50757 -7.1683936 -1.2305545 4.4964395 -0.22857082 -4.323061 11.266211 7.139954 -1.7307408 9.380745 -0.23761198 5.0089936 5.4436436 -0.022379 8.456742 -1.9996312 -2.6484466 8.026614 -8.628421 -0.974246 9.295633 -6.081108 -1.9808209 4.529243 5.324395 2.7327275 -5.750337 -3.7356744 3.202798 -8.134941 0.8773815 2.5594327 -8.5343 -6.8328133 10.521592 5.236113 6.013326 -4.557978 -5.6248627 -4.923767 9.548652 3.6178114 -7.9661818 4.8595505 -1.2637019 14.767872 -4.337678 4.5593734 -0.8406815 -4.465462 4.5834074 -2.9574203 5.0100274 3.650226 0.3129629 -4.5701776 -0.09199941 1.092828 -5.3138747 -12.792432 2.4863784 6.210001 4.7440405 -9.214954 -6.7929773 -4.4517283 10.277639 -15.375454 3.6715002 5.3557477 -1.654722 9.475566 -6.9327292 -0.6451788 1.8205804 4.8609066 13.67229 8.556798 2.9784055 -8.181474 -4.6210237 7.36103 -14.477821 14.461496 5.8283367 -6.209503 10.848006 7.102985 0.5342052 -10.184699 5.5418715 10.608815 0.28522417 8.726778 1.4855456 14.254358 9.104353 -9.523349 1.7790214 3.7171383 6.235177 7.644168 -6.714049 -9.22575 10.270579 -7.5682025 0.6314297 0.6124909 -3.4937644 -5.6233063 1.9622483 4.3209243 -2.372668 11.307436 5.9573917 11.865812 -3.9332263 -11.539401 2.2990363 -10.159944 -4.3614993 -8.573262 -4.979762 13.470263 3.4579785 -9.581505 -2.4021966 0.83155036 7.045753 3.059784 1.9196713 -3.5522573 -2.8095706 6.002201 14.734711 -6.178509 -2.5418584 -3.0686069 8.780508 -9.472845 1.5281799 6.4585853 2.4515252 1.0150334 -1.9477179 4.375556 5.235931 10.6750965 12.238879 5.9029975 -4.6161785 0.6084451 2.882881 8.697211 3.3101423 3.1542056 3.1791832 1.9993548 -2.116326 10.084376 11.931828 4.929611 5.13294 2.8312106 1.2726938 3.366431 9.594844 -0.7175876 -2.3550289 -7.388323 -6.778103 1.6875378 3.4823198 -0.6993554 -4.930343 -0.6391609 -1.3764029 3.2558935 -4.803531 -6.4903417 3.5506475 -1.4628701 -10.340055 -6.5940905 3.9490902 -0.4552194 8.231585 -1.4185803 0.58531076 1.632951 0.7120112 2.7488592 3.3235395 8.326585 0.6918623 -2.7915652 -8.693529 -5.433234 -1.8733413 -4.462516 1.3065507 -2.8657737 1.3069856 1.458402 2.2336981 -4.284695 -4.6665893 6.8891773 2.904851 -2.2557163 5.294017 -1.7560776 8.007945 6.76662 -7.4529624 -1.4459851 2.3395865 -4.6639338 -1.5027828 -2.6687336 1.253434 -2.5448365 -4.3092794 3.915103 0.19927162 8.878561 -0.88294494 -2.6790369 -2.9044673 -2.1791918 8.703728 13.724426 1.598603 -1.7425325 -4.562366 0.96052134 -6.9317307 -9.30639 -3.8261669 0.6871714 0.55886865 8.087703 -10.065081 -10.492018 -2.8495708 14.746319 4.977589 8.366581 -3.3825674 16.108593 -0.7486078 -3.714494 -15.212972 0.89771444 -2.042479 6.9277196 6.0206766	Tauro-beta-muricholate is a cholanic acid conjugate anion that is the conjugate base of tauro-beta-muricholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It has a role as a rat metabolite and a human metabolite. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a tauro-beta-muricholic acid.
50900505	0.9446305 3.2914975 -2.2773318 -2.0552921 -4.481496 -4.561026 -4.3657513 -0.5235673 2.0755346 2.6326284 6.972665 -8.27599 -0.99113274 11.098366 3.874336 1.2664067 8.196978 -0.61242604 -9.446146 3.3096733 -3.4150121 -7.773824 -4.42303 -2.4477386 -3.8455806 1.5280634 -0.25156298 11.013019 -1.2091827 -4.649574 2.9067073 -2.259116 0.79753894 6.3009357 7.5645623 1.2854428 -0.2532101 1.9338007 -2.5113358 -0.9967376 -4.749614 2.1887279 6.4321218 -5.985312 0.17817011 -3.563309 4.470371 -2.3311517 -0.18088731 5.290935 6.8206816 -3.726544 3.1458743 1.8305813 0.3680901 5.4964485 -2.8246021 3.1132312 -1.6416726 -0.14782767 2.0108109 -4.9949045 -3.5901809 9.3710165 -2.7740955 -2.5888085 3.241465 6.5390615 -0.90896213 -0.9489454 -1.9881966 1.3767506 -4.6852946 -1.351428 2.0949786 -3.6453319 -3.5456817 9.933423 6.4605026 7.4982657 -0.36464173 -1.201176 -0.34306374 4.9124284 1.4362439 -4.455854 1.4468803 -4.104375 11.108827 -3.5891006 0.6111485 -3.5864387 -3.6877294 1.2444109 -0.7843657 4.918384 1.2034209 4.1671786 -5.5643992 -1.6934601 1.3026193 -9.134645 -7.1613026 0.9848896 5.202086 2.8232677 -3.2970257 -5.452126 -2.0081716 3.4104152 -4.762212 0.20771039 0.39322162 -2.4714084 8.43316 -4.8794703 0.08047264 -1.0243253 4.790688 7.805652 2.9156418 1.3998955 -4.764414 -1.8368254 8.140035 -10.000559 9.594063 3.736329 -2.537945 4.935382 1.8993361 1.7708375 -10.215321 1.8340985 11.046891 5.264394 0.6943686 0.9681042 6.6556616 8.1124115 -4.9521966 -1.2925894 -0.6610013 2.1882176 4.1703677 -6.9445963 -5.821691 2.8175576 -4.5516195 -0.05036583 0.6210192 -1.7520964 -11.77138 3.0179715 2.0352223 -1.5753187 5.335914 2.157385 2.3858821 -6.0911164 -2.6759963 1.3511449 -4.366878 -3.3567681 -2.8176863 -0.6150116 11.152377 4.2010684 -5.443427 -5.375994 -0.7521976 4.460622 3.5411887 -0.0736717 -2.985712 -2.8117867 -0.008900657 5.6558766 -3.5147011 2.9437082 -1.5437776 0.6241787 -8.520911 -1.7837632 3.5499403 -2.13526 -4.109595 3.9054372 0.35233334 1.72064 5.57214 2.7028887 2.476753 -2.3596835 0.0542494 -1.000458 5.2736216 -2.9699793 1.178732 1.7063843 3.8890047 -2.321074 3.0980692 7.2124577 1.1583792 2.503278 2.708645 -2.472019 3.7785635 3.9238575 0.47433478 1.0979178 -3.038535 -3.424138 1.4015908 1.4851108 0.32637084 0.48875016 0.7087314 0.043320842 4.285041 -8.721856 -4.6733084 -0.903178 -3.588921 -5.74794 1.0082233 -1.4886277 1.7710171 0.5280184 3.4499476 5.8202844 3.680742 -2.414884 0.55337924 1.5081264 1.1456753 0.2793666 -1.3684103 -5.89905 -3.7103252 -3.7880666 -6.303727 2.3848736 -1.8380901 -1.8694832 1.920022 3.1934614 -3.632994 -3.6925242 4.27316 4.911831 -0.072650485 1.2893353 -0.92755824 3.9060307 3.408667 -4.4824996 1.3200886 -1.0149162 -4.7563496 -0.71563566 -4.674725 2.6549087 -6.0060973 -1.352355 2.3002958 -0.24940984 4.0283384 1.789485 4.0421934 -4.0700946 -1.8624266 10.545925 8.591873 -1.9442492 2.42418 4.9407687 -1.8593014 -2.6968608 -10.768501 -4.819873 -4.1665435 5.0823226 4.5907073 -4.4842925 -5.7651987 -1.0213761 7.7376547 2.2343655 2.6430314 0.33179027 10.739472 -0.014675945 -1.7500765 -9.981856 1.8196905 -4.202507 0.8068619 5.008943	(+)-(5S,6S,7R,10R)-6,7,12-trihydroxyabieta-8,11,13-trien-20-oic acid 6,20-lactone is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid and a tetracyclic diterpenoid.
20848972	5.0200834 6.834275 -3.0605526 -3.2517848 -5.687167 -9.919281 -5.7392745 0.33512828 2.3688734 9.340757 5.851213 -8.130794 -2.1139088 11.481827 2.000225 0.44596294 9.479476 -3.2466938 -11.682048 6.5903673 -9.010289 -11.425868 -9.426544 -2.7205467 -8.871178 4.103522 1.8989662 15.646056 -0.6506357 -7.8466864 -0.8503157 -0.12986125 -0.6435169 7.892371 11.168477 1.1113715 -2.3268244 5.3802385 -6.1717434 2.3943403 -6.602243 0.5497466 9.825827 -1.9020613 -3.369027 -3.2802866 3.0023825 -1.2903308 -2.5106952 6.548239 6.8614855 -4.0803127 7.2725 -0.19525404 4.8235035 5.3763003 1.3344257 4.534388 -2.0849226 -0.6222371 6.4404683 -7.4968143 -3.4409432 8.823425 -3.9105496 -2.316485 3.995958 6.35191 1.9273233 -5.6871524 -2.930872 4.441084 -8.479995 -0.29286373 3.4842465 -6.357571 -5.316623 8.638386 4.2334347 4.9913287 -3.0173173 -4.159487 -1.9419602 7.98058 2.379835 -7.436825 5.6442375 -1.8869889 12.654123 -5.1945305 3.320099 -0.9598401 -2.370129 1.5395933 -4.397822 6.3008804 0.80860996 1.598393 -4.2879267 -3.0044112 1.2029623 -8.636999 -10.686803 -1.1601007 5.464075 3.905456 -7.232318 -7.4809923 -5.151067 8.519459 -10.714647 1.4760909 3.7059329 -0.51005316 7.55093 -5.7646937 -0.6803827 -0.36740178 6.849216 7.7765603 6.0207925 1.7898402 -5.7958245 -3.25502 7.2261434 -12.344072 11.095318 7.0021615 -6.167523 9.163585 6.012486 2.1805065 -9.66243 1.7518182 10.586289 2.9941945 6.286508 3.5067127 10.566649 8.461328 -6.9922423 1.2872056 0.7400557 6.1262283 3.5589333 -5.506287 -6.764418 5.364503 -5.170762 0.4871727 -1.3106519 -3.3787181 -9.96783 1.2651418 3.658892 -2.4550123 9.0522175 5.0328345 7.4096794 -3.520347 -9.123756 3.1804078 -7.5378227 -5.4935083 -10.158483 -4.135263 9.979346 2.7473052 -8.05892 -2.383812 -0.23629451 5.189976 1.9549559 2.9743242 -1.9905416 -4.4444985 2.6175256 10.708077 -2.8414655 1.2406378 -0.7886976 6.324588 -9.187146 -0.44510853 5.01901 0.35001466 -3.063735 1.0303093 3.6382508 5.3028636 8.728611 8.443669 5.549315 -5.836586 0.18925396 2.8579142 7.8137255 1.9315819 2.1104646 2.7703621 1.9445353 -1.2819483 7.0615096 8.595904 4.9919047 5.036831 3.835431 -1.28862 3.24358 6.319282 0.35783422 -0.45509887 -5.5173674 -5.9301953 1.8459543 2.5675204 -0.5765882 -3.736476 -0.21980527 -0.39519674 3.8291488 -7.241395 -4.47283 2.8705914 -2.3346462 -8.375427 -3.1564822 1.7175903 -0.82031786 3.6731434 2.4047399 0.49796772 3.2566233 -1.8431075 2.5702796 2.976248 6.769889 -0.34160686 -0.57965916 -8.269503 -5.670329 -1.4272673 -5.4387627 2.5539343 -3.2894554 -1.7531458 -0.13660388 4.589281 -2.109967 -5.8435006 5.435354 1.9595873 -4.7045665 3.6631758 0.09649344 7.0671883 6.6656857 -3.5115466 0.1334329 3.015337 -5.337338 -0.0058730543 -3.3159304 2.1416667 -4.4287624 -2.8393621 2.2678666 -2.620197 5.284818 -2.2016335 -1.9345684 -0.9096058 -1.5100453 7.8307114 9.621781 0.10754384 0.020542823 -2.0260623 -2.0271688 -6.933391 -9.123241 -3.484397 1.0114325 0.66132474 3.3169928 -8.174243 -10.446088 -2.31509 9.642929 3.281417 3.481561 -1.1554009 14.374997 -0.4604026 -4.424126 -12.542133 2.7413204 -2.533998 3.5924606 5.046287	7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate is conjugate base of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a steroid acid anion and a carboxylic acid anion. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid.
52922056	2.0572703 2.94787 2.0301497 -7.9527235 3.9953043 -7.163945 -2.8026257 5.4019094 -6.633608 3.4690495 7.214785 -10.177877 1.4572954 -0.70991254 -1.9924549 -5.5287833 -3.4077675 4.674087 -12.640393 0.11462882 -6.257898 -6.5539336 0.6066599 -12.606538 -3.3582232 8.909449 0.040890504 11.137266 -5.7059026 -8.729641 0.029100008 -7.989027 -1.9544364 5.662329 7.05738 7.3101587 -5.998408 17.6307 -0.69376934 10.631993 -4.68959 -9.194641 -1.94132 -2.313428 -13.179929 0.45595533 -0.71992564 1.8253961 -0.28352058 5.6540985 9.098624 2.7429492 7.942128 4.0762305 7.5145187 -7.9346976 3.3923795 -1.8861386 -0.6906477 -4.060771 -1.1993045 -12.09262 2.5448306 12.523106 4.7045527 2.3456285 0.28612447 -1.1453178 4.7388215 -4.228957 -0.56678903 0.22227016 -6.6776466 6.833544 -2.2974613 1.0684094 -4.121983 5.0103407 1.33701 4.2830386 -7.097634 -2.2679079 -1.1722392 7.5557156 3.14758 -1.3192002 4.2620783 4.544107 11.824365 -4.5423355 0.26573545 6.9013643 6.4550753 -0.9527347 -1.0271599 0.7005905 3.602559 0.25867328 5.40879 7.1619506 5.926332 3.6581867 -4.045637 -1.3387394 -12.908965 4.6724744 0.86751324 -2.0710604 4.7917457 11.81355 -7.042898 4.5573297 -11.037333 -1.6447955 3.190928 3.4473817 0.064233735 4.862204 6.0634813 8.747399 13.583906 1.745286 -7.198372 -0.9590922 2.9596543 -19.69597 10.587186 14.804301 1.5733104 7.4944577 12.799509 -8.415243 -5.460246 4.407102 6.749007 -0.5560463 4.925127 2.632442 16.764242 -0.2021843 -8.52307 2.081798 0.22520012 5.38109 13.950983 -16.252914 -3.2470431 11.549372 -8.406515 1.4710965 4.0302453 -0.31184435 -11.636717 2.6691883 -6.19813 5.262244 6.0799704 11.217722 17.363064 -0.8868949 -11.068517 5.583374 -6.1639853 -10.022656 8.29173 -1.5749378 5.7228723 12.263679 -4.226201 9.247572 6.4328294 11.623073 -0.8766831 4.55539 -1.5060905 -0.30769002 17.922112 5.760541 -13.564549 -15.5033045 3.9238427 1.7971044 -6.189425 -2.1343884 8.4011135 4.426677 -7.605451 3.3571854 5.0838685 10.566815 7.4946313 16.8052 -2.319844 -1.951456 -1.5784578 0.47148663 1.3678561 9.157812 5.6815286 1.3131597 -8.843936 -1.6799585 3.6557071 3.1033304 3.3836017 -6.507653 2.447711 0.29971468 2.4097216 2.5942311 -5.5859494 -1.0942327 4.409569 -8.7378 -0.42146128 -0.15034193 -8.001556 -1.0762539 10.369067 -3.2758212 -3.2306108 7.7472553 -6.591421 4.647715 -19.59351 0.66298926 -5.5928445 0.96333915 -6.545157 7.0479164 3.8310354 4.123297 -7.245616 -7.4815807 4.126222 1.8554485 13.492785 -0.364879 -5.919217 1.5523311 -0.9735247 -1.4286748 3.9039524 -3.122013 3.9871964 2.1258807 1.8595469 -0.6603953 -4.5931487 6.335536 6.1956105 2.183513 -1.8413943 1.83067 1.0151408 -2.0737765 7.691051 -6.6249857 -6.4229 -5.785561 4.0440125 -7.6823378 0.1369291 -6.023322 8.320399 1.7285082 0.65282434 -7.992735 9.134407 -3.1639962 -7.189911 -3.4488506 5.275233 6.4047613 2.6673706 10.259925 -3.4496694 -4.871377 5.5842915 -7.4486938 -6.151653 -1.7229202 -3.7060943 -1.8793887 8.585416 5.0834 4.5581603 -2.6032681 5.431927 3.0999775 12.601964 4.9111867 6.997149 -2.5165634 4.2282367 -11.382786 3.2522898 2.6461341 6.2005477 6.8358917	O-octadecanoyl-L-carnitine is an O-acyl-L-carnitine in which the acyl group is specified as stearoyl (octadecanoyl). It has a role as a human metabolite. It derives from an octadecanoic acid.
57391100	-1.7830845 3.5693476 -1.5742921 -3.3787794 0.6337529 -7.630158 -5.3302646 2.6270978 -2.4834092 1.9694837 5.9129324 -6.770774 1.5635313 8.277443 4.3700643 -1.1294978 4.002859 2.1860394 -9.308383 2.9121785 -2.5038478 -6.2418065 -1.9114453 -4.8876824 0.9872285 -1.0168732 -1.8848811 6.9442544 -2.317991 -3.269416 -0.069217816 -2.8301306 3.3480535 2.4739614 0.4638139 3.2385464 0.19626671 2.745142 -0.82591736 -1.3164103 -3.2035491 1.8965448 4.0449967 -5.3463817 -0.15639001 -2.9763625 6.4581404 -2.3182452 -1.0972868 4.4588714 5.682814 -0.7045424 2.321463 3.1887116 -2.9725738 2.6366045 -6.6515574 -3.1670692 -3.1633642 0.17484419 -1.6308578 -1.4715035 -2.699207 3.0772812 -1.1723425 -0.15037154 1.1549262 1.57137 -2.3217816 3.5235977 0.3494297 0.516698 0.2980093 1.4591861 -0.24019554 -2.9023242 -4.599213 9.388064 6.385111 6.2184 1.6940573 -3.6146343 1.2845855 1.2939109 -0.70594794 -2.3122218 2.5083406 -3.4498875 9.414088 -3.952692 0.18339705 -5.306197 -2.40824 -0.84381175 -0.6920162 1.6798586 0.14963962 1.3292124 -7.2469144 0.1987286 -1.1046474 -5.9514 -7.613848 -2.9311993 7.1640334 1.9130485 -0.027272087 -5.1758866 1.3464738 1.5776932 -3.7242405 -2.9423985 -2.0038257 -1.9384803 8.517687 -3.8162143 3.264818 -1.7893054 1.9168549 6.4807262 0.71935076 0.20929942 -5.9405284 -0.87004554 7.9781036 -7.0554886 3.5164583 6.972748 -0.3846988 1.5110934 2.6418097 1.1955518 -7.1962457 -0.5489044 9.014876 5.4585004 -0.5673801 -3.2897272 3.8679352 5.2836075 -1.5068394 -0.21619773 -0.61512643 3.7864652 7.9541907 -6.249418 -2.5653393 0.741613 -6.570897 0.22847965 7.539556 -3.2644646 -11.860537 2.214625 -2.5584376 1.7496692 4.8946843 0.30859396 -0.09960398 -7.040947 -1.1145633 -0.25081456 -2.1433325 -3.3628943 5.277967 -2.143357 11.57189 3.038334 -3.119379 -5.5526147 -0.23720701 1.9336463 5.8459015 -2.4660645 0.8690814 -2.7803862 4.162719 -0.23340614 -5.2218513 2.8197703 3.925207 -1.389556 -9.221347 -2.348666 4.0471992 -0.12646133 -5.9669604 2.8298168 -1.583161 0.8120519 6.708781 -1.433817 -0.37117475 -1.1483822 -4.948264 -1.3402793 5.791061 -1.2489743 -0.967207 -0.7289158 0.9188506 -8.622253 1.5717087 3.4333944 1.5142435 0.12268722 1.0811609 -2.2153552 5.8152466 3.0170782 0.41219008 5.566788 1.2500656 -2.149613 4.60891 1.2154732 -1.7640775 2.3884106 -0.971683 -2.0018198 2.8400824 -8.339724 -5.680703 -2.622034 -5.656007 -1.2168971 5.2278357 -2.3842154 0.834553 -3.4755218 2.3930957 6.5209823 3.5183985 -1.7345271 -2.7427402 0.55728054 -3.0394247 1.4995854 0.111790985 -3.386736 -0.23882619 -5.4037185 -5.655891 1.2374116 0.22911204 -4.543793 2.0418243 0.13153501 -4.433204 0.73710096 2.8928425 6.0042458 1.7064724 1.2154232 -3.9107563 -0.5637858 3.0824006 -3.9463813 0.36588287 -6.13174 -1.9483497 -5.045519 -5.613818 3.8521295 -6.6084723 -2.1061177 -0.5019916 1.2930799 0.93886113 3.0713778 2.3725066 -2.2041478 -0.9650698 9.563208 9.260311 -2.9679933 3.0307016 6.430385 -0.60480404 -0.8819845 -8.668683 -7.905848 -4.742737 7.6147265 3.9926925 -4.64242 1.5629731 -0.100559324 7.488243 1.7299054 2.0604856 0.6969734 7.8991218 -0.8526177 0.80900323 -5.6991034 3.3650374 -2.4397016 2.3993456 5.309196	3'-deoxysappanone B is a homoisoflavonoid that is 2,3-dihydro-4H-1-benzopyran-4-one substituted by hydroxy groups at positions 3 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R-stereoisomer). It has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid, a polyphenol and a tertiary alpha-hydroxy ketone.
52952643	-0.5243953 3.8136604 -3.221227 -4.391132 -4.4133773 -9.584736 -5.07277 2.1519601 2.2491682 3.8433146 9.772544 -9.421318 0.07585716 12.830479 8.314437 -2.794813 10.876595 0.5933269 -16.35084 0.45123377 0.26574525 -14.350885 -2.8221445 -3.226006 -0.67599845 -1.1666468 -0.6501442 14.932031 -1.813817 -6.71257 0.19222616 -4.400341 4.7548504 6.05921 5.291002 4.2052855 -0.21206048 4.914064 -0.9887951 -5.846433 -0.8262999 2.940002 5.3717213 -12.79376 0.56832784 -3.9498425 5.26758 -2.4060366 2.529398 7.708851 7.2040796 -4.912339 7.4927197 6.9891458 -0.5369172 7.876538 -10.106896 -1.4562099 -2.3747163 -3.7609665 4.056026 -4.864522 -4.60123 8.886354 -3.7344007 -3.3047345 6.1634583 4.5429964 -0.9320284 3.479591 1.3720242 -1.6067129 -5.047407 0.8965471 0.72954917 -4.5257316 -7.838327 13.736905 9.740714 6.5680447 0.80993104 -3.5952406 -1.4687563 5.363915 1.3406413 -4.2930274 1.1079772 -7.1461143 12.130734 -4.028884 1.1514204 -5.252893 -1.2285148 -1.7981554 0.86363834 5.1229854 3.1995585 4.0549498 -6.5862784 -2.6006196 1.4347082 -12.845718 -11.704123 -2.4343333 7.84261 6.287412 -1.6041889 -6.410589 1.6250899 2.3615367 -6.7249055 0.7404251 -1.3887686 -2.8988802 10.288487 -5.473692 0.049015082 -2.571152 5.4838376 13.514235 5.4652157 1.1568584 -2.5101767 0.26244935 10.699513 -13.391732 9.493812 6.9104657 -5.854556 7.021675 1.8529192 0.9127786 -12.776518 3.2225337 16.982418 7.9509425 -0.5969667 -0.07810432 9.784676 12.74657 -5.0654087 -2.6724536 -2.9941363 5.5093813 9.152009 -12.692266 -6.6580744 1.1172233 -11.000589 -1.4126866 3.226774 -3.1178017 -19.253124 5.789369 0.047467604 0.2356246 7.278282 3.5819283 3.1038942 -9.384488 -5.053708 2.4841106 -1.1276336 -8.046726 2.9738297 -1.5525734 15.054243 7.4589477 -8.551973 -8.040837 0.6205908 10.319007 5.8493013 -2.6520095 -3.4567816 -2.7724586 5.54469 5.4857717 -4.322984 5.1277413 -0.2574615 -1.4894398 -15.048589 -4.679919 5.729818 -0.4098645 -11.653032 5.9806776 1.2973847 3.1491482 6.820425 2.778506 0.71009874 -0.8518548 -1.7098577 -1.564115 11.711918 -3.2519777 -0.092536524 1.8153877 3.2690954 -6.9168415 2.9009507 8.211526 0.92129636 -0.26348495 3.3967128 -5.8731155 5.591163 2.7070897 -2.676428 7.318713 -1.3865439 -9.262936 6.0917706 0.6472093 1.0599082 3.6707418 -0.036677733 -0.5394042 5.4143786 -8.040226 -6.7735243 -0.76655686 -6.270153 -3.6260288 3.6807067 -2.778416 4.2152724 -0.7813146 6.6932173 9.005272 5.199375 -3.3964648 -1.8559781 0.009162903 -1.0293903 0.192636 -6.1507397 -10.704007 -0.72309905 -4.1352587 -10.318676 1.3286347 -1.3233304 -3.2368274 2.1308248 1.5315664 -5.7045665 -2.1281257 3.3343372 7.708658 0.9994793 2.5572526 -2.5756018 0.5784775 5.150806 -4.475621 0.7898563 -6.7532835 -3.347402 -8.276779 -6.1078935 4.347337 -8.099501 0.40297258 2.202177 1.9949541 2.6143398 1.1285175 4.8590326 -6.7332654 -0.8176184 16.345194 10.747966 -0.7514337 3.426001 10.909713 -0.3346846 -2.8211493 -17.621414 -3.4421763 -6.606788 8.340635 5.9258213 -6.898836 -4.311194 1.1355387 14.2948265 5.6535854 5.1551986 0.7090938 14.638512 0.24021378 -1.2845646 -11.52076 5.8558064 -3.2038226 6.1468105 7.9991026	Nigrasin B is an extended flavonoid that is the 3S*-diastereomer of nigrasin A. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
137045446	0.5190683 9.094623 -2.4417174 0.58654296 1.9175042 -11.194776 -7.779796 4.9752097 7.044029 2.5740924 5.350522 -7.925934 -3.9826906 12.578039 3.2319415 -2.9126196 1.8832767 -0.09473197 -15.54634 5.1067357 -6.973215 -5.9917045 -14.280706 -2.6460462 -7.074114 2.1345446 -3.0646527 4.31956 2.5507941 -5.837849 4.1784654 -2.2271154 4.9353633 5.0017524 11.770349 -1.5127475 2.0030618 4.5204024 1.5703113 -5.395504 -6.2657347 -0.6822003 0.39047486 0.71204776 -5.5963464 -1.2149148 4.5107913 0.15083212 -2.1299026 3.6113513 9.216735 -4.517322 6.2259526 5.868689 6.132079 -2.2317665 -2.1685624 -1.237494 -6.160157 -1.2188144 1.8956904 -4.140902 1.4029272 5.079404 -4.8006353 -1.1562161 2.826187 4.996575 0.1583856 -2.608841 0.8581821 -0.6432519 -3.1397395 -0.9244621 -0.36658984 1.4851325 -6.4887104 4.2353306 3.9397016 2.822391 -3.3388739 -5.1889853 3.6047122 5.82466 -3.3037517 -1.4699368 7.3746767 0.6461781 3.5810966 -5.0127864 -1.1067281 -1.8508395 1.0595748 -2.4757679 -6.7555285 -1.3964107 2.9249663 -1.902847 -1.8298523 -2.7543125 1.8023915 0.67490464 -10.212714 -0.44311166 8.701619 0.5278613 4.644878 1.2209269 0.20548025 4.297063 -2.9048936 -0.5702813 1.5733808 -2.4945493 11.426516 -4.549167 -1.4155828 0.14720805 13.227649 6.788719 7.385038 0.034521677 -11.929995 -2.3344243 7.922591 -9.431431 13.111892 3.971253 -2.1782467 5.996328 -0.45488766 3.155784 -8.911544 6.388167 16.453468 2.8830028 7.2957916 -2.062594 9.414303 11.048706 5.0166326 -4.08602 6.8506355 7.9311457 8.180806 0.22746268 -2.556881 11.445029 -11.044452 -2.5982275 5.9926324 1.875696 -12.002376 -1.2977471 0.7633201 -0.839699 10.073141 4.109402 4.5142536 -4.459384 -5.216319 -0.3263693 -9.725582 -1.9819654 3.940211 -8.558451 15.4092865 4.238241 -5.616913 -3.7216969 0.22335872 -1.7183268 7.510932 -6.30585 1.4278979 -1.4042467 3.2788174 0.59546745 3.5475526 5.0947657 -3.643499 0.611898 -2.3725057 -2.8321846 5.0070677 -3.3944402 0.05406651 -2.9536376 2.2592366 -4.7222 9.91141 -1.0993283 -2.7942395 1.286876 -5.409546 2.8839116 -1.2377547 -4.4215508 1.2897781 -0.9675296 2.924193 -3.377893 2.9503963 9.01054 3.7941413 1.5305666 3.5978549 -5.7521143 4.983232 4.451362 3.3383603 1.469162 -1.0617025 2.7376926 0.05372235 5.9808893 3.2023935 3.3961217 -0.4371255 -4.2831798 0.6627298 -13.587327 -4.2831926 0.4557401 -3.5207121 -6.453981 -2.2336316 -7.271378 2.112554 -3.5635672 -2.7694237 1.702694 2.342506 4.3371468 0.25462148 -0.45621777 4.285471 1.974778 -1.5574375 -1.7977979 1.9634205 -10.505165 -9.67451 -0.312608 4.225233 -1.707161 5.22617 -1.9456071 -4.7887874 -4.4703355 9.113319 4.4991913 3.4682395 4.26043 1.0537169 5.8174906 2.3243542 -11.363882 -5.2324743 -3.2089605 -4.102551 -2.094117 -1.7063552 3.1026535 -3.5992978 -3.5840344 0.95027006 1.437571 4.138697 1.683331 1.672623 1.6776216 3.7785254 2.3381917 12.603371 1.3551874 6.8433447 -0.30510798 -3.147108 2.358187 0.0058692396 -5.469927 -1.7902038 2.3794324 4.630814 -7.308707 -7.6200175 -6.087087 3.4360464 -1.7477351 3.2557864 -0.34903637 9.446245 -4.2710443 2.416422 -6.1196065 -0.6190739 -2.8995602 1.2729127 0.94119424	3',5'-cyclic IMP(1-) is an organophosphate oxoanion that is the conjugate base of 3',5'-cyclic IMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It is a conjugate base of a 3',5'-cyclic IMP.
50908217	7.2756634 3.5473528 -2.0188558 -2.0808942 -5.9959035 -1.6827415 -5.7692423 -1.0938758 3.469522 10.557499 13.379673 -8.931173 -3.9121115 14.574341 4.858066 -2.200029 18.310274 -2.4371395 -11.251146 3.7967331 -4.3704767 -15.752834 -9.092574 4.3976116 -9.213775 3.0068293 -2.0797923 18.701572 -0.3155371 -10.847796 2.7967627 2.5651464 -3.2941875 7.2511206 12.886526 -0.7294153 -0.90764135 6.3232117 -7.5741067 -2.1943116 -6.1884627 5.583814 18.722973 -7.6492357 -3.1097035 -2.3017266 2.1245868 -2.385531 -1.5905275 3.7886405 7.3091846 -8.145539 7.207245 -0.16140762 0.26410246 14.062101 -1.4941037 8.731474 -2.7413352 -0.62198806 12.568553 -8.435763 -4.6151485 15.423358 -5.9442296 -6.14854 5.4393816 7.5930643 2.30742 -4.457598 -11.084231 -0.7590976 -10.292504 -2.4805589 8.377903 -5.2367787 2.8897643 11.868954 5.590357 6.6157126 -2.2965443 -1.0756131 -2.065462 11.52737 2.6896875 -7.850178 3.9076688 -8.361308 13.203392 -5.1510673 7.2103806 -2.5186453 -5.648866 1.3045895 -1.4932541 9.276136 -1.8323481 6.5124054 -8.164383 -4.6498613 -0.5597005 -16.16419 -7.147912 2.7407906 8.684657 8.146063 -7.6662674 -13.93567 -6.4678974 11.062023 -11.586938 6.86063 4.1056466 -2.4979308 10.247154 -6.387352 0.3385891 -4.557243 6.815161 12.066183 3.7294528 4.9410944 -2.829576 -1.8845444 13.405604 -15.288931 12.119925 2.4571488 -3.8227623 12.314391 1.9882557 1.4295709 -10.903893 1.954215 10.99152 6.0789523 5.1748786 5.0817175 10.520672 11.154297 -7.44725 -1.1067609 0.46967933 5.673581 0.021715209 -7.355034 -9.7353735 5.115858 -5.065796 -3.3057532 -7.321996 -4.704025 -9.516029 3.4130313 6.2082186 -3.854262 3.99844 4.28415 8.756087 -6.8316774 -3.639554 3.5359833 -7.5686507 -5.099116 -15.325467 0.86803395 10.798635 3.750454 -9.3674965 -6.4793224 1.5033196 8.325295 -0.729646 1.4145321 -4.637198 -5.4870334 -4.5735497 8.856041 -2.6359646 3.3273585 -4.9609346 6.5538287 -10.210804 -1.496823 7.2059393 0.63053393 -10.637468 5.8055215 2.8687773 3.0728362 10.0126095 5.8578672 4.090437 -8.7942095 7.471855 -0.1352556 10.679264 -1.8079305 2.0093818 4.5408425 4.9821076 1.9940255 6.135968 11.492545 3.9220052 6.8191915 9.058529 -1.5236633 3.5826395 6.795158 -0.7962048 0.03235823 -7.402584 -10.62737 5.005078 0.61118746 1.5317273 -3.0443933 -1.0653641 3.7372434 9.269736 -9.049088 -6.276032 -3.0742483 1.6814024 -10.827466 -2.1167037 1.586667 2.139208 8.593833 -1.4697582 1.3908526 4.857795 -5.497829 2.0694752 3.6716976 4.165035 -0.5111196 -2.9099412 -14.899216 -5.908144 0.68906873 -8.751292 3.2698295 -10.495011 -3.5158653 -1.2696747 9.793872 -5.826677 -7.988682 1.7868452 2.6481147 -2.9610498 1.0032542 -0.98303837 11.8488865 7.8508377 -3.1970642 3.8663187 -1.0663085 -10.5116825 3.2623665 -8.550785 1.637155 -6.7927055 -7.9016404 1.4225734 -2.33256 6.657412 -3.521885 2.3617609 -3.890647 -5.3683567 13.621609 8.767616 -3.2133758 -2.2075868 4.957107 -4.696385 -9.525475 -15.421308 -4.2859187 0.013134092 3.2628882 -0.70040095 -6.7229304 -16.287813 2.2785008 13.656503 6.6200805 6.667336 -1.958575 17.695393 4.627579 -7.48392 -15.307235 2.8957863 -4.022993 1.5738281 8.512239	Aglaiabbreviatin D is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetracyclic triterpenoid and a member of pyrans.
151208	-1.5483389 4.049336 -1.8480525 -4.6081195 3.3885841 -7.3271494 -5.084591 5.093344 -5.272779 2.2311373 3.9105241 -6.436844 0.81347024 0.66957784 0.45782125 -2.4682136 -0.2514377 0.8464761 -8.37869 3.0893092 -6.030017 -2.747052 -0.6217154 -6.943503 1.3459508 1.7456872 -0.95884496 4.693751 -3.4976223 -5.785611 -0.46786857 -2.3031366 2.5220404 3.5696173 0.10706808 4.1956 -0.26024956 4.2111745 0.14647737 4.000909 -2.6721942 0.4902026 0.47145516 -2.6247566 -5.2938595 -1.1974195 3.9581854 -0.66180015 -2.5429718 4.1138635 4.9953027 1.3456755 2.1740143 2.616673 -0.7955246 -2.6699936 -0.061223775 -2.9193082 -3.193518 -1.8369231 -1.6828644 -1.1799698 3.4808352 2.926367 -2.1738424 3.25358 0.3852495 1.0224738 -1.9330494 2.3905175 0.59880483 3.5844479 -3.9434633 1.9518564 -3.5897934 0.31929904 -2.881354 3.8234234 3.9782255 6.999656 -2.3372939 -2.8681092 -0.08715937 2.4259007 0.5136074 -1.7940993 1.9453237 0.29952785 7.335446 -1.6164594 -1.6283302 -3.2292404 -1.8962255 2.425583 0.25940073 0.90179086 -0.07660797 -0.9551031 -4.82834 3.1738262 -1.1563932 0.49887407 -3.0501554 -2.0498824 0.55917054 -0.6362594 0.9252946 -3.6591747 1.6904571 2.997482 -4.6551833 -3.0531898 -5.4309487 -0.9709176 4.8845353 -3.3999372 3.6316435 2.0228932 1.784857 6.421601 2.277274 -0.9268485 -6.1103034 -0.8075009 6.336644 -6.589473 5.047574 7.9584217 0.17332724 1.204474 7.993019 -0.2866185 -4.942852 2.7909706 5.7716746 0.84736717 -3.4134502 -3.6751685 4.333293 2.6120791 -1.7932749 -0.715946 1.3060051 4.4992285 9.661081 -7.3175616 -3.310674 4.7535043 -7.777932 1.6105258 8.670001 -3.624247 -7.89427 2.6240065 -2.8868947 1.0901486 4.645955 1.7281604 2.997563 -5.7466235 -2.6115654 -1.5367362 -5.000474 -4.1011143 5.3674464 -3.701962 9.218825 3.9423957 -2.6525598 -2.1756203 -0.89839244 -0.0037837476 3.7540374 -1.1435498 3.133192 -4.2749944 7.937326 1.5491223 -9.458949 -5.806631 7.7839494 -0.82743716 -4.9409046 -0.5319232 6.133419 3.6139843 -4.989865 0.79527944 -0.21478212 2.5815697 8.07906 0.75722843 -0.67503834 -3.472659 -5.3446994 -0.5460117 2.0241086 2.5659175 0.28296342 -2.2244768 -1.7975583 -9.033528 2.6696472 2.2446473 0.7928261 -0.15884978 1.6607275 -0.59474444 5.2062407 3.0709372 -0.9798731 5.6916237 1.2351118 0.10548341 3.5501788 2.1228943 -4.54825 1.833692 0.9338626 -1.9863062 1.6934316 -3.6883895 -6.2891536 -1.1379179 -9.56588 1.3196799 1.5521533 -1.5760041 -1.8941617 0.6105507 0.16024168 8.078135 -1.7459344 -3.539699 -1.5619795 1.5720251 1.4624352 0.5782485 2.0836267 -1.1561422 1.0177553 -2.8995738 -1.4081794 -0.1569191 0.23043863 -1.915083 2.5079646 -1.0630589 -4.6470037 3.9298391 3.8407845 4.9983015 2.8433585 0.3645643 -4.495803 0.6249748 5.3252745 -5.416446 0.81907463 -4.553262 -0.71675307 -3.848357 -3.154511 2.2784538 -1.3193008 -0.7181078 0.4444543 1.6625466 3.421797 1.8702862 -0.6648311 -0.89891434 2.5452435 5.7388525 8.47119 -2.062164 1.1825974 3.3093622 1.1593349 -0.53623635 -6.674689 -7.05798 -3.0020049 4.7028804 5.7147684 -2.4691813 3.8230388 -0.23621568 4.4780927 -1.223855 5.2488265 0.17163306 5.852833 -2.180898 1.4390113 -5.910152 2.3518867 1.0194004 1.3860505 4.3911195	L-lysine 2-naphthylamide is an L-lysine derivative that is the amide obtained by formal condensation of the carboxy group of L-lysine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-lysine derivative.
46878377	0.9978193 3.9632533 3.832674 -9.128807 -2.5161757 -10.857581 -0.43214923 4.079027 -4.2197413 2.970099 6.190143 -6.34069 1.1800687 -5.5514617 -2.769372 -5.824326 -3.3952177 -0.38675517 -6.4984164 4.422307 -10.425531 -9.195856 -6.3978443 -10.210496 -2.6156402 5.8322487 6.9938354 5.2674975 -3.8518655 -8.822857 -2.688957 -8.320403 -0.7904782 8.304719 4.619687 5.366969 -1.2622894 7.0970817 0.67810667 12.088306 -3.805274 -4.472686 0.44175968 1.1044129 -9.013071 1.6029909 1.0176629 2.1691341 -4.625796 6.4348207 9.825534 1.9307704 3.574707 6.070144 6.590709 -1.3169011 6.4108644 0.63943475 -1.1560836 -1.2661186 0.35011834 -4.9663353 4.705466 5.274619 -4.9452047 3.3839555 4.7806797 1.0494182 0.8107088 0.2914583 2.0811224 6.216317 -7.2777543 -0.97885495 -5.8945985 -0.917881 -5.911166 -2.3657176 -0.6171863 5.7159142 -7.5456905 -6.4292717 -2.7083895 4.836048 5.134345 -5.310242 -0.6182019 6.295368 2.4094665 2.1711836 -1.5638165 2.5644455 -1.481183 5.4827065 -3.252394 2.3419166 1.9886961 -1.2682314 -4.333155 0.78911424 2.8224587 2.3445077 -4.566926 -4.8325744 -2.4583945 -3.4599154 -3.62325 -1.5766101 -1.013354 6.1206617 -5.596116 -5.2329855 -6.709534 2.4730496 2.371593 -1.9450014 1.4946985 2.775821 3.4187138 5.289729 5.32992 -1.2497379 -4.6540637 -2.3749638 2.5927892 -6.754717 10.362503 10.030884 -1.0903696 2.369424 9.8526 -0.03674096 -6.572021 5.8559065 4.9204464 -1.1945248 -1.3354989 -1.600715 13.584395 0.11495173 -0.68132806 -2.1371014 2.0113692 9.326015 9.769792 -9.987472 -0.04745029 5.522542 -3.3205683 1.1556735 1.2001692 0.7870514 -6.6126595 0.34601986 0.68431544 -1.0097011 6.8449135 4.2343836 6.43933 -3.1564527 -11.718614 2.529403 -2.0554874 -8.06172 2.0041814 -8.629777 8.589967 4.333633 -7.9178176 2.7527587 -2.7304108 5.6822996 1.6153125 0.624306 0.4733035 -3.4351707 11.470483 8.990972 -6.881714 -12.4936695 7.7563086 -0.57118946 -5.8923383 4.750006 3.7633448 2.2066417 -5.3863645 2.0793934 3.8355136 7.178232 7.6366754 9.897062 1.0842776 -4.3304462 -6.2656937 1.3734899 3.225592 4.3827953 2.304513 -2.212678 -7.7308173 -2.570791 3.0545876 6.7377577 -2.3558085 -2.6276286 5.1517954 3.3546195 5.0097885 4.3709803 0.51220274 -1.1462234 0.31809032 -1.7706912 4.0026093 2.7691965 -9.398629 -2.5553408 3.8574996 1.7013843 0.92897713 6.1218486 -4.4317827 3.9486332 -11.057381 0.24684674 -1.1859671 3.3443322 -7.5602922 5.3928986 0.1980825 4.040266 -8.17436 -4.398469 5.5701776 0.6570394 6.326713 -1.5406035 -0.78442955 1.1180365 5.9429927 2.1528337 -1.4762843 -2.8705335 3.7170525 -4.9480596 -1.066691 0.58509207 -6.496388 2.7979474 9.89417 3.554108 -1.1768631 3.7741907 -3.412936 -0.18305027 8.836571 -5.156206 2.5668395 -1.7870617 3.7941751 -6.6301446 -0.60217047 -1.2057188 1.6404551 3.005936 4.975516 2.3876007 9.940167 -4.67515 -2.2107208 0.8090904 6.1710873 8.142083 8.49739 -1.2531968 0.7311702 -0.6689712 -4.1502175 -3.154362 -5.182222 1.1254814 -1.9501513 0.7017417 8.194056 1.0186347 -0.15617624 1.5907557 5.2576 -1.323632 14.341113 0.85177594 6.155773 -5.154188 -1.8923942 -8.606209 0.53315365 0.33634606 7.9749217 2.727804	(R)-S-lactoylglutathionate(1-) is conjugate base of (R)-S-lactoylglutathione. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-S-lactoylglutathione.
4926	-0.6093878 6.4222503 -3.6428745 -1.162942 3.2139454 -4.791756 -8.199213 2.4737878 -7.67966 4.6422625 4.7741385 -5.148626 0.8096396 6.8162847 4.7298574 -1.6785135 2.4412603 1.9612312 -7.1735034 3.6556108 -2.9888 -0.006495416 -0.5237248 -6.7256756 0.6573497 1.606129 -1.5229797 6.013231 -1.1184351 -8.279571 -1.0895569 -0.2923314 -0.5800264 3.835415 0.8420499 2.4637067 0.57988095 5.6997848 -2.8415923 -0.6987898 -3.001622 -0.28789842 5.848871 -2.4976602 -2.9484386 -0.35915428 6.058499 -4.650182 0.93469214 -1.3932128 4.584749 -1.7273864 4.764578 -0.08346692 -4.022299 -1.562567 -1.6499406 -4.904239 -4.5322003 -2.0734866 -2.1899579 1.2650511 -0.2090375 5.03712 -1.0977495 1.661242 -2.919929 -2.5537188 -2.8280694 0.601666 -0.07374644 1.9000607 -1.4910269 1.3071737 -1.8131168 -2.2513487 -1.3690283 5.201497 7.1981454 5.648257 3.6372435 -1.4561688 1.1582471 2.309206 -1.5988681 0.28437078 3.988649 -0.7951211 7.279674 -1.8925223 -0.8320313 -3.3400648 -0.43585044 0.273462 -0.5434564 2.596277 -3.3531666 0.04104421 -2.8516927 2.0663342 -2.9252183 -4.3293056 -2.4384346 0.39810604 0.12780708 3.842132 1.2021737 -4.130024 0.2189363 3.71131 -3.4062836 -3.1908195 -7.8329515 -6.0491056 4.870233 -2.6250257 1.7959228 4.4719577 -2.6608284 6.5482173 2.7472255 -1.0616788 -3.7992404 1.6760335 7.5231676 -10.104227 5.8185906 5.7013083 3.0128639 3.7245154 7.109853 -3.5588095 -8.493127 3.331858 4.886553 2.6620693 -1.1126686 -4.3633084 0.028476268 1.7612698 -5.1572304 2.9374354 2.4993916 1.3971635 9.575051 -4.4321623 -0.9245578 3.15446 -5.833044 2.6186337 8.8109045 -7.710173 -8.185296 2.302936 -2.9936874 -3.1246617 0.55382264 -0.17899883 3.4569058 -6.346492 -0.0710982 -0.39214402 -8.916856 -2.2513316 2.7103193 -1.3561703 9.630161 6.542469 -0.94521886 -0.030843958 0.5355929 -0.465792 5.8628983 2.025048 4.6939464 -5.4431715 5.058614 1.3771789 -10.451318 -0.29671958 7.716304 0.94428855 -5.0490847 -2.848258 3.6665857 -0.16710909 -6.928967 5.747413 -4.251111 -0.023149319 9.06822 -1.2923208 -0.5683489 -0.92708313 -2.7954457 -2.386189 1.4012829 0.16592798 -0.544197 2.2992291 4.7854033 -9.082246 0.6802894 -1.5594954 2.9626849 -0.46544683 0.7566276 -3.0945656 2.7454941 1.1128092 -0.5902468 7.0377774 4.7473893 1.8149117 5.3716726 1.7673092 -2.6318517 3.0494542 -2.460395 -3.1869369 3.2553487 -8.191281 -4.878897 -4.790224 -8.089055 -0.93526757 4.360483 -3.269965 1.6687111 -2.0167696 4.6432424 7.7597957 2.0511255 -1.0363414 -1.8386741 1.1953595 -4.207227 0.25278416 -0.51854515 -0.6670648 0.5853758 -6.0404963 -3.3787909 0.4767739 -3.1714613 -0.36401033 4.5723042 0.65358174 -5.1432667 4.422217 3.9203908 6.9479895 4.770106 -0.48761803 -3.6957064 -1.4595277 4.0852275 -3.3884282 -1.7886195 -7.624595 2.1043346 -1.5406995 -5.6192937 1.3766239 -4.0635567 -0.31429493 -1.1573188 -0.08394624 2.5479956 5.5271573 -0.3556207 -3.4251282 1.2994055 8.460507 9.910657 -3.7757165 -0.096279114 4.628821 -1.0549096 -4.27787 -8.55613 -6.0878043 -5.1703305 4.8047895 2.4536798 -0.6432225 6.480906 -1.250158 3.7208295 1.5500524 1.6043214 2.4042835 6.724829 -2.5577636 3.5836747 -5.0673265 2.6936855 4.4892616 3.5534544 1.6737597	Promazine is a phenothiazine deriative in which the phenothiazine tricycle has a 3-(dimethylaminopropyl) group at the N-10 position. It has a role as a dopaminergic antagonist, a H1-receptor antagonist, a muscarinic antagonist, a serotonergic antagonist, a phenothiazine antipsychotic drug, an antiemetic and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of phenothiazines and a tertiary amine.
70678604	4.6060386 17.686455 7.520615 -15.955425 6.993053 -29.202805 -2.1648648 13.371761 -0.64121705 9.618371 10.691855 -23.723772 -7.052803 0.49184957 -0.15404624 -9.643073 0.11289471 5.092428 -40.423706 8.811598 -19.329645 -21.692842 -9.067943 -32.61564 -14.424642 21.267834 3.5111973 21.120617 -10.852762 -15.70917 4.2209067 -10.659514 1.3316945 20.835989 29.916077 12.073844 -15.048777 38.897358 -4.5388627 15.580186 -16.638235 -18.338968 -4.77757 -4.825654 -25.691982 0.094890594 -6.5798473 13.304648 -2.6380494 31.88329 22.701002 6.104941 20.96231 12.452471 25.46746 -16.307467 1.0929946 5.5141497 -3.023074 -9.289117 0.08663145 -30.96497 6.351929 33.09059 8.432984 0.9277606 0.6520443 0.79654163 4.594776 -10.549875 -0.9777871 -0.39844018 -18.429998 18.333635 -3.658776 -3.2853727 -15.731806 21.983463 1.3652288 4.789772 -22.178919 -11.995844 -2.7799132 17.186764 7.7884116 -2.5377061 18.522861 9.47267 32.706856 -15.438164 5.1901097 12.298863 11.765003 -1.179678 1.3897467 -5.1345305 12.127104 1.9566731 13.005558 15.027084 20.910492 12.728948 -22.916992 -2.0371075 -9.7828045 13.035725 3.880309 7.6984434 10.172278 23.814116 -18.081583 17.453716 -12.631159 -4.5309696 16.913795 -11.4706745 -7.0743012 12.367376 22.853994 27.21194 33.44801 11.899915 -30.370611 -3.8046875 12.396318 -45.97876 28.450006 30.612595 -7.965532 20.755592 24.943365 -10.549612 -17.744951 22.2062 34.412548 -3.1704257 16.674274 2.4103765 41.345467 8.333439 -21.027359 2.8314502 5.3837333 13.771986 43.49586 -37.02161 -17.877186 37.857975 -29.235142 5.7333703 18.217733 3.4028943 -23.1471 9.50422 -13.3367405 14.084808 30.4231 31.589733 47.572895 -5.681106 -34.997505 5.9406753 -22.344292 -16.011055 21.357124 0.6768503 38.416965 24.725204 -18.686445 14.877731 16.521664 30.054644 3.8523188 -1.5530071 -7.893089 -1.0922943 40.26785 21.302353 -29.6716 -29.70043 -7.159063 4.613129 -18.22648 3.8772469 17.901445 6.638255 1.998184 -6.9178667 14.596364 18.555925 11.168294 32.614292 -4.9553456 2.5290582 -1.356504 10.461623 2.0725224 16.459028 10.873466 3.8171976 -14.563554 -3.8266222 13.754085 18.541693 9.7172 -17.1084 -0.9828697 2.5186467 1.396655 10.139384 -5.5865765 -3.9554396 4.4203596 -21.115076 -5.1184793 5.787586 -19.134157 -0.74706614 24.60651 -14.455991 -10.623938 8.126276 -10.251324 17.682354 -41.340714 -6.0114474 -19.355665 2.0520716 -10.13964 19.85193 -0.03892602 6.4452915 -11.88137 -6.3038983 -1.407883 0.8385333 34.759956 1.2227592 -19.191277 -0.70343214 -5.181553 -9.706628 6.465507 -7.1573877 17.614391 9.945386 5.3482466 -13.361267 -9.525688 13.87149 15.32114 -0.11452444 -7.4323483 11.207416 9.235473 1.8915781 11.0844345 -30.54221 -20.920517 -4.4238915 -3.3095906 -16.632315 1.292322 -9.661165 15.637871 -4.30456 7.9859586 -11.653976 24.542284 -8.992845 -11.099889 -6.726482 3.0175233 2.425859 15.984395 37.060223 -11.820773 -18.413261 21.845295 -3.8435793 -7.2858353 -7.925878 -6.5820675 -6.271963 28.144506 0.34178013 -1.1475635 -5.4620934 22.852497 14.118513 20.640547 -1.1241374 27.945457 -2.017529 10.467867 -28.248312 9.4908 -3.8886867 17.776917 14.732045	Man-beta1-2-Ins-1-P-Cer(d20:0/26:0) is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d18:0/26:0).
53355585	2.4516578 7.947168 -2.6689827 -4.499546 -5.6350636 -8.8483515 -8.183947 0.43707788 1.6426313 8.696409 10.137718 -5.28082 -1.1334124 12.664398 5.3952627 -2.6810174 12.808671 -2.1439471 -15.722024 6.6381016 -3.2297108 -13.201714 -6.910912 -1.2339102 -6.8934536 0.17681995 1.9475507 14.845505 -0.6535282 -9.863843 0.94005424 -2.794694 -1.7502222 5.4506774 11.505055 1.0442694 1.7411244 7.4327497 -4.985712 -1.0025479 -6.221256 7.0789332 10.799046 -7.8849273 -1.8327907 -5.2591705 2.0868998 -1.7613333 -1.852336 6.6985564 10.296441 -5.4404573 5.0244656 -0.30216867 2.0532584 6.2936616 -6.8174396 4.396368 -4.029021 1.0078431 6.197236 -2.9636075 -4.01026 12.325994 -5.2142906 0.85442275 3.2443027 5.5783634 1.8489425 -4.275985 -3.765861 3.0648534 -10.288545 0.10801728 2.4044154 -4.0660615 -6.708704 12.389774 6.635995 11.637629 -2.2278056 -1.343588 1.6940198 7.168362 -0.71441483 -6.1949716 2.564258 -6.6018596 12.72853 -4.9030313 1.8108119 -3.101867 -1.3922843 1.8821695 -3.3070633 3.5945764 1.2180358 3.7090898 -9.006924 -3.4576886 3.1385777 -11.334395 -9.508282 0.1637443 7.925159 5.598521 -1.5667717 -11.27149 -2.59759 4.8433065 -5.311645 1.7432873 -1.3825079 -5.155545 12.607055 -6.653737 2.0500014 2.4481869 4.4810286 10.084599 2.9980023 0.81381017 -4.1580744 -2.1331494 11.597452 -16.701757 11.657798 4.859295 -3.6498623 7.927861 5.065246 1.5736141 -13.743922 5.5789013 14.558291 5.93028 2.107464 -2.6134272 8.884154 12.11207 -4.053859 -0.10565099 -1.8832068 2.8298883 8.461643 -10.621443 -7.1870427 6.0217304 -8.233962 -1.8148836 1.7529213 -4.002676 -14.799243 4.707332 3.0601175 -1.6168422 6.1124573 3.905888 7.401579 -9.199622 -6.2729673 2.3070128 -4.5012536 -3.6342487 -2.1677113 0.23501298 16.292044 6.837028 -11.365939 -5.3857293 2.4347374 7.8483844 4.5231276 2.0385516 -3.1583896 -4.777092 3.7451026 6.6441226 -4.563291 1.3381916 -0.43664053 2.1559365 -12.458993 -2.437161 2.7522855 -2.1466017 -11.748795 4.3912225 0.6389609 -0.05211056 9.770439 3.2496939 2.0218756 -2.9078045 4.29757 -0.49776548 11.147581 -2.1208565 2.825461 4.7927995 2.3906498 -4.5449185 3.566869 10.317941 3.7365613 1.8065972 5.990971 -3.643552 7.731388 5.673307 1.0287579 2.8695223 -1.7247645 -7.574626 3.2297966 1.714792 0.057968475 0.05191277 0.65905094 -1.0572085 3.7038019 -7.024557 -7.5066032 0.8269632 -5.65997 -5.0028563 -0.7547731 1.553449 3.3331938 3.6700892 4.1924295 7.49026 5.7367325 -3.3425364 -2.078109 -0.51810133 0.8082826 -1.1945008 -6.3981514 -9.711225 -3.83422 -1.6022166 -6.405092 1.7006222 -3.1251922 -3.733174 -1.5198619 2.884702 -6.2977066 -4.7685094 3.1431673 5.5676823 -1.9883362 2.5166152 -0.7567356 4.8594885 5.064563 -3.9684484 1.8782139 -1.1063759 -7.6289434 -1.368108 -7.7255907 -1.2314569 -7.193499 -3.1257594 1.575309 0.8863455 2.9561763 -0.94189245 2.3233314 -5.620036 -2.4212067 10.146351 8.000619 -2.2565033 0.24143486 7.397348 -0.7550398 -2.9647286 -14.060897 -4.513911 -2.8430336 7.7503037 1.505974 -6.3622904 -6.333144 -0.6119552 9.591563 5.675197 1.8774048 -2.4436252 15.064585 0.87991405 -2.7854636 -13.165395 3.9966178 -2.2166886 1.951087 8.006455	(+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-15-ol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide, a cinnamate ester and a tertiary alpha-hydroxy ketone.
54672085	-4.857168 2.2119145 -0.5739826 -1.660273 -0.71349436 -7.763371 -7.8453164 0.4109745 -0.6500492 1.0769469 10.333269 -10.413412 0.6111976 15.69003 8.205706 -1.3155509 4.9375577 0.91351175 -13.236804 7.310359 -3.2408712 -3.6952674 2.407776 -6.142464 0.09944008 -0.6249553 -3.4680467 9.496184 -3.027809 -2.7308936 1.7637268 -1.2905972 5.358708 5.197713 0.21506473 5.0442233 -0.21105978 2.9990618 2.2369366 -2.7177122 -0.49986097 3.411201 -2.8180053 -8.925458 4.811916 -6.2198477 9.056536 -6.631069 3.553105 6.470374 7.2462606 -2.7792192 3.8068507 4.8717923 -0.8126397 2.0123787 -5.737986 -4.9999113 -4.8234863 -1.6477779 -4.724521 -2.6466386 -4.693444 3.6084182 0.1934759 -3.4037032 1.5724041 1.3155552 -0.19649819 4.9204583 3.369598 -1.4125973 -0.6051309 2.2135484 -2.8036869 -3.4213746 -9.276549 12.713522 8.356844 9.408034 -0.103864565 -5.6878095 0.08503795 0.36476603 2.200586 -1.1721479 -2.4428425 -4.183826 12.052991 -3.934323 -2.97657 -6.5796523 0.6970978 -0.6037317 4.2212296 1.2443196 2.1682131 0.56049305 -2.3134122 -0.24845688 -1.7625574 -8.232421 -7.0263624 -2.9022906 3.8811831 3.4661365 0.94554436 -8.460101 2.9536197 1.3352766 -4.603188 -2.5879424 -4.9385147 -0.46738577 8.502581 -2.9653888 1.4932021 -0.834591 2.6907604 5.2632194 5.8184457 0.1053277 -4.044093 -1.8741851 9.139647 -9.1818905 6.583738 5.620671 -5.901358 2.2929592 3.384954 1.3778559 -8.983013 1.3384094 11.080736 6.539397 -2.130872 -2.9566214 2.722921 8.791313 -5.337316 -2.7236812 -3.2577662 4.380909 10.95982 -7.510841 -1.5462629 0.03288871 -5.747543 1.6085572 9.41119 -3.2318475 -14.8787155 3.8356109 -3.483946 3.8935554 6.298015 0.099581495 1.4869785 -8.923151 -4.435617 0.23315187 -2.8942544 -2.7593765 12.48893 -4.338759 10.322789 7.1168647 -3.9922817 -3.8326654 2.3880894 2.7421772 5.7016864 -2.299974 3.5965807 -2.17374 5.3025255 2.4686587 -5.171241 2.2372909 5.178465 -1.3921562 -7.910492 -3.832094 4.2737713 -2.7595356 -7.839748 4.80281 0.29817343 1.501519 3.5906205 -3.090445 1.4765558 -0.29036543 -6.2172666 -1.5710719 3.4265711 -3.7145762 -1.1618783 -1.5593536 2.5198863 -6.8189225 2.454502 3.4950948 -0.6217329 0.5475561 -2.5184546 -1.4571764 4.7716255 2.740366 -3.3653603 6.339689 0.92821306 -0.202074 4.8217173 2.070295 -0.9637197 7.223557 -0.7103311 -2.806278 4.108162 -9.742413 -6.4916945 -2.6757145 -6.6715827 -1.6474946 9.412115 -3.4878683 1.820561 -5.8294387 3.8974137 11.66588 2.2450554 -4.6094007 -3.4017425 0.25867277 -2.133217 1.5026821 -0.48821294 -2.0270224 0.92269397 -6.3846626 -4.9772286 -1.1195272 1.0812843 -2.2534742 5.2181954 -0.6621513 -4.1621304 1.0204816 -0.12719278 5.6867647 7.480363 -0.44682482 -4.44493 -0.8050702 1.7014853 -5.2280464 1.6051666 -7.730783 -1.0231545 -5.7431793 -5.8928046 6.0217047 -7.283288 -0.19682425 -3.538526 1.2098264 -0.07187893 5.752139 3.7699993 -5.181283 0.84903455 10.429261 11.42486 -3.5597565 5.109886 5.9801245 3.4983296 -1.3086236 -10.700967 -7.787603 -7.998791 8.369198 7.138543 -3.7232306 5.2164087 -0.27408993 7.486642 0.36803806 0.6467606 1.5955095 8.529537 -4.136794 3.9183066 -3.4322305 -0.09961755 -2.1849174 1.8995076 6.7978897	Diplotrin C is a monohydroxyflavone that is flavone substituted by a hydroxy group at position 2' and methoxy groups at positions 7, 4' and 5'. It has been isolated from the aerial parts of Mimosa diplotricha. It has a role as a metabolite and a plant metabolite. It is a trimethoxyflavone and a monohydroxyflavone. It derives from a flavone.
54684461	-3.7552829 6.992683 -8.022624 -3.3036292 -3.7079625 -11.153075 -2.992302 1.9696556 1.083227 5.8768353 5.043893 -10.86538 -2.485663 10.779119 4.799456 -2.2756493 8.591174 -2.6116197 -21.238947 5.1451917 -1.3608648 -11.787077 -4.368615 -2.580458 -0.06419645 -0.22306013 0.20885126 9.2449465 0.5500001 -9.486871 1.1076957 -2.3827631 0.1484018 8.811398 8.191049 1.289451 -4.6488814 7.814002 -0.80210125 0.49414852 -6.5960727 3.573879 1.1360878 -9.922819 -2.1810045 -3.3332338 2.7229707 -2.5907843 -1.0525272 9.917188 7.8487015 -4.000083 4.709971 3.2750912 2.2770114 5.277511 -8.01231 -1.3712531 -5.435759 -2.287213 -0.79296494 -1.4290355 -2.7394674 8.132575 -6.5815854 0.9695106 5.8352766 8.554641 -4.403834 4.1108913 1.4017258 1.0332823 -8.978002 1.0598172 0.08741087 -6.7804813 -7.699383 10.275452 9.077565 13.004252 -2.9612195 -5.10611 -3.3921583 5.844333 1.6317513 -3.211307 4.9325185 -2.4368532 9.278739 -5.4798713 -1.5091879 -1.1977537 -3.5997615 -0.37074566 -4.345057 3.0216887 1.8099318 2.0320163 -2.162778 -2.031383 4.672935 -10.855945 -13.499637 0.14716884 9.935915 1.8376299 0.8244871 -3.962844 -3.6157508 -0.24472551 -6.644589 -0.122661814 -2.4148824 -5.247297 12.978483 -5.533628 4.8241487 0.72687846 1.6330299 9.558248 2.7489102 0.16760065 -8.050751 -0.31169713 6.1760817 -10.801168 9.635018 5.333458 -5.2093368 5.7717867 8.63815 0.86543185 -12.544593 4.1667147 17.048342 5.4127617 3.3014545 -1.938805 8.9475975 10.326118 -5.289191 -3.4286246 -4.3622556 2.4331546 10.029512 -3.570051 -4.7231407 4.47519 -11.089672 -0.83257157 8.900354 -2.68156 -19.65495 5.0400376 -3.3377922 -1.4698724 13.2873335 2.1085987 1.1518862 -9.486678 -6.484676 2.7412558 -4.5954084 -2.0541756 5.071195 -6.094093 19.743645 8.484766 -7.8268914 -6.287972 -0.4389064 5.601622 8.472717 0.407874 -1.8401823 -4.179221 6.0055594 4.968307 -5.7586346 3.3027337 0.24977562 -2.7285485 -12.298394 -5.1235366 1.8943212 -6.4150906 -7.9882026 5.86577 1.2375089 -0.29933125 6.9472065 3.864631 2.0644214 2.2570167 -4.236405 0.10870897 9.390532 -1.8772253 0.020069193 3.3009663 1.6170461 -12.173341 1.7801075 7.547278 3.172544 -0.555739 3.4266882 -0.49714556 6.2743616 5.190693 0.85020375 8.835351 2.2323556 -4.2684364 5.573057 3.5400896 -0.3389414 6.1782165 -0.018193193 -0.68525517 -0.2824167 -10.393868 -2.31661 4.085439 -7.469948 -5.7645807 2.1170623 -4.5349007 1.9228053 -3.5036986 7.2553267 6.331488 1.3073831 -0.8405614 -4.0900826 3.4259613 -1.03406 -3.18276 -1.5708189 -6.6560373 -2.6038601 -4.34429 -8.016027 2.0379949 -1.4764191 -6.368278 2.2372668 0.92944366 -0.6954417 -3.873952 7.0130353 3.3888912 -3.891413 8.614636 0.054619625 4.057994 4.928017 -8.046721 3.6908667 -1.7179413 -1.561901 -8.472127 -5.0203466 0.342135 -5.353397 1.5789425 4.341115 3.7910411 3.5628572 2.827762 1.9387993 -4.3699107 0.8519046 12.9447155 8.685738 -1.8380035 2.0055993 6.8444223 0.7073347 -5.212868 -13.583322 -9.411363 -3.5992935 6.2702355 4.472564 -9.19424 0.9545238 0.036408767 10.253477 2.454262 0.49777603 -4.5196137 12.683791 0.81203306 -0.53014433 -11.750896 7.435468 0.10708093 7.412757 8.483599	Doxycycline monohydrate is the monohydrate form of doxycycline. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has a role as an antibacterial drug. It contains a doxycycline.
91857887	-4.211001 5.8052115 -0.86922073 0.12807462 -0.42682427 -18.903585 1.3970696 1.2883424 9.804527 4.2732797 1.987109 -5.994887 -6.331173 5.645659 6.1757526 -3.023964 4.01674 -6.735104 -20.982826 10.383768 -6.5480285 -14.798001 -7.5993466 -5.8798785 -5.68548 0.098126814 2.8436246 6.8581476 -1.9041725 -5.2626963 1.0070441 -2.133265 3.4484158 9.974623 10.967283 3.8804734 -4.0346146 8.814056 1.198285 0.013945492 -8.144222 5.496743 0.3671486 0.44454637 -3.9368887 -1.0277386 2.3108308 2.4875731 -2.9409246 17.731432 7.2958474 -0.50575906 9.998695 4.8798428 10.915706 2.6023524 -6.435332 7.699826 -2.6053748 -2.9586608 5.4800196 -7.331867 -0.051846243 5.000244 -8.604538 1.7712709 6.00184 4.850147 0.17738014 -3.4299457 3.7426636 1.4219711 -8.574739 1.9814663 -0.9951757 -7.289201 -15.949956 11.298356 4.2148204 6.089613 -6.0339513 -7.480209 -4.1165023 3.1368 4.517618 -3.9239807 2.3639457 2.9184926 8.8012905 -2.6470728 -0.9935399 -0.51796764 -1.8663157 5.4127526 -2.0378861 -2.4346693 10.438655 -0.7231565 -2.0348585 -1.9611554 5.24947 -1.9937894 -13.929871 -0.231962 7.8054914 1.8822144 -3.258887 -0.44646102 1.3548164 2.8859935 -9.417966 3.9854572 1.6801323 -2.2301753 11.401085 -6.2420073 -1.7903639 5.128524 6.959749 10.355279 8.536834 1.7258278 -10.1368475 -7.233181 7.710165 -13.885258 15.866415 6.516358 -9.886692 7.535553 2.015162 4.306828 -11.502399 13.592061 17.53508 4.126178 5.5664735 -3.9548318 14.431464 12.539728 -6.6141424 -1.0800642 0.5793294 3.2742856 20.12027 -8.280919 -7.4313283 12.728839 -9.06644 0.56536585 8.388416 -0.41564023 -7.888485 2.4703534 0.87178123 4.169134 16.541517 6.002152 14.26831 -3.6538424 -14.69612 0.8089377 -8.210422 1.077925 5.0329895 -3.8708994 23.404018 6.509407 -11.710845 -2.5826437 8.14425 9.868365 9.450635 -1.3140122 -2.8214552 1.2660676 13.742728 12.892626 -2.464023 -0.6163378 -6.736447 2.5375388 -11.027776 -0.13437603 2.1956072 -0.76430297 0.51463735 -4.362678 4.0602417 -0.3069074 6.429824 5.7441535 5.312003 6.5121427 -0.64371026 2.982071 5.3914585 0.73989785 1.1037172 0.8526665 -3.7198188 -6.46465 5.677408 12.593598 3.473832 1.1526493 0.27665812 -0.58567816 1.9430434 7.720245 0.2313198 -1.132769 -5.2878795 -3.3398142 -1.0087099 6.1622777 -2.532736 -2.1594813 3.9618206 -5.1135545 -3.1675777 -0.33220747 -5.627722 9.086361 -4.3237257 -8.552333 -6.7958426 5.272493 3.5386162 3.7978494 1.8973159 6.188967 2.069593 1.2602397 -2.2658165 0.6356831 8.187075 -0.42763764 -12.5463915 -6.0246706 -2.5640213 -2.3785217 -2.6035187 -0.5390732 5.4519353 -0.24744113 3.9316866 -6.307095 -3.8037324 -3.1715035 3.9806137 5.0312943 -4.4509163 5.872532 1.2669941 5.4983807 2.0061085 -12.341658 -3.0778472 2.393618 -3.8228397 -6.7760324 1.5008093 -1.5138527 -0.9113614 -4.51171 6.1679077 5.3493824 6.634956 0.18158185 2.1738334 -0.95374316 1.2544274 6.5832257 12.993025 9.030048 -1.1919899 -4.49753 6.996619 4.112867 -4.64613 -2.2936563 2.074512 4.6786046 11.401164 -10.277337 -1.9976579 -2.9579387 11.915251 3.8137329 7.368165 -8.889047 15.810436 -2.6693854 2.024956 -14.173957 -0.85389113 -4.5084105 9.227341 5.0433	Alpha-L-threo-hex-4-enopyranuronosyl-(1->3)-beta-D-GalpNAc6S is an aminodisaccharide that is 2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been glycosylated by an alpha-L-threo-hex-4-enopyranosiduronic acid group. It is an amino disaccharide and an oligosaccharide sulfate.
91848154	-3.1765516 5.864698 3.7459621 -0.8673071 0.14673527 -17.245352 1.8592979 -0.82804936 10.078751 4.0379267 -0.6494949 -4.8717375 -8.485153 5.138242 4.201967 -2.2933624 4.6069827 -7.893936 -20.162079 9.538697 -4.6589375 -13.446164 -9.729547 -4.4008503 -7.3623743 1.7897694 2.6238067 4.763972 1.62349 -5.588846 2.0746408 -1.843999 3.0651832 8.014859 14.482997 0.8381602 -4.3896117 8.250008 2.7093956 0.37871826 -9.500014 3.5102267 -1.2560298 1.294238 -3.036576 0.6707671 -0.47900295 6.584686 -1.0407711 18.508726 6.239276 -2.6249053 8.38098 1.2813655 12.932566 0.029833063 -2.9734468 8.59412 -2.4761157 -2.1877022 3.8069837 -6.340544 1.720329 3.9362345 -5.67972 0.26662216 3.77426 3.320525 -1.2074379 -6.798692 1.036726 4.6094227 -9.14469 3.1065736 -0.12735215 -5.816338 -14.404888 9.487563 -1.0432823 1.6115837 -8.030421 -6.771697 -5.2942867 2.7308807 4.973561 -2.198426 8.233341 2.0002508 6.6752863 -2.8176143 -1.0052601 -0.14052686 -0.16250995 3.3965864 -1.2824527 -3.6595411 7.6866035 3.3851578 -0.361867 -3.2209353 8.273261 -0.5434605 -12.078668 -0.68287313 7.47131 3.4268713 -1.6334159 1.9830167 1.7486628 4.2808733 -6.7479787 4.815672 3.5533535 -2.141545 12.694597 -8.710254 -3.4251175 5.0398197 8.439066 7.186191 7.989814 2.6340036 -10.003272 -3.039156 5.3832316 -15.946923 13.793849 7.3119154 -10.920923 7.4043207 -0.063390136 4.512559 -11.24274 13.91702 18.410097 3.4151504 4.5303864 -3.0806217 14.711512 11.87191 -7.1908855 -0.054471083 3.411826 4.0324326 19.298332 -7.2175026 -7.2379627 14.184683 -11.235451 2.1627445 7.5021152 3.2787445 -9.0168915 3.9884427 0.36861938 4.5277057 15.670395 8.543668 17.141474 -4.197483 -15.992297 0.8674954 -7.5185184 -1.3286607 5.094282 -2.5416768 23.959291 6.724971 -9.12255 0.22845498 6.623663 9.781877 7.511322 -1.9747539 -2.7714505 0.5771465 12.046344 11.540646 -2.8643892 -1.816649 -8.913588 1.3971086 -8.616975 0.66576225 1.110152 -3.2742963 2.74508 -6.9933987 2.6664414 -0.5418453 6.4083843 4.76662 2.1207685 5.435532 0.14494905 6.763699 1.9287435 1.2637553 1.9179783 1.8457012 0.49491757 -1.3107655 4.8766155 11.566799 3.8330138 -1.0420144 -1.7195892 0.66370046 -0.020099645 6.85828 2.1030843 -1.6447824 -6.3837996 -3.1573157 -4.052737 7.086952 -2.5070114 0.59952754 4.4876347 -4.9915423 -1.7439314 -0.28965303 -1.1295937 8.422638 -3.3509684 -7.9711695 -8.244377 2.954742 3.3771782 4.2601113 -0.15304188 1.7894282 1.6887639 1.6535544 -1.9691268 1.1839428 8.886173 -0.4838577 -11.8249655 -5.398526 -2.8566122 -1.4916387 -1.1108348 -2.3651016 7.2405815 2.4194226 1.2347207 -5.6258717 -2.4787352 -1.4074484 3.5723593 3.1709158 -5.5489225 4.9371424 5.77399 7.214373 0.50964785 -12.2767 -5.4819794 2.7019446 -5.8383555 -5.6038904 2.3262925 -0.6663234 1.4435568 -3.296214 6.825161 4.671517 9.049435 -2.082912 0.7459025 0.45992377 1.2047294 1.5927495 12.814657 12.695447 -1.4448729 -5.5478654 6.267015 5.6391735 -0.17449933 -1.8397384 2.4570954 -0.18161021 8.643687 -7.7033834 -5.07608 -3.0893352 10.813566 3.4435728 5.1002235 -5.351911 15.11393 -1.7194029 3.5593746 -13.236617 -1.8338792 -2.9453979 7.877391 3.8556356	Alpha-D-GlcpNAc-(1->1)-alpha-D-Glcp is a glycosyl glycoside derivative that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is a glycosyl glycoside derivative and a member of acetamides. It derives from a N-acetyl-alpha-D-glucosamine and an alpha-D-glucose.
10171586	-0.7936468 3.435432 -1.6931331 -5.9099307 -0.56035954 -7.474055 -0.33080518 4.3642325 -2.8149683 1.3931046 1.7845609 -7.572986 -0.18145543 -3.4656498 -2.810944 -4.981299 0.0069354363 -1.3571895 -7.0588255 3.2582316 -4.843215 -5.0692625 -2.809828 -5.779021 -1.8505424 2.8144886 2.9530447 2.5118814 -3.7203813 -6.762327 -1.1120598 -2.8360264 1.9707154 6.697484 2.5123541 3.6409912 -2.243663 4.6674614 1.485992 8.079014 -3.1526518 0.5064339 -1.2035375 -1.3894325 -9.341689 0.86579823 -1.6131979 3.0955136 -3.2086892 4.814947 3.287323 1.9277624 0.5262745 4.536707 3.693762 0.12683138 2.3159173 -0.20036066 -0.1630336 -2.7003005 0.02671656 -4.2958565 5.2812467 4.2875752 -5.321899 3.851573 4.223178 2.41999 0.58333087 1.4522468 2.6432612 4.957186 -6.177721 0.023755522 -3.4326448 -1.4365778 -3.2047184 -0.0068315566 0.93234026 5.5735 -5.956536 -4.964572 -2.8810906 4.7684407 4.3762875 -2.8679276 -0.49404424 4.8108883 3.518711 0.2922725 -1.5707873 1.6834557 -0.62677467 4.131475 -0.98742926 0.8648154 0.9756111 -2.1414225 -3.1417606 1.1648638 2.673228 1.5980928 -4.0376105 -3.9181151 -1.5753459 -1.6463898 -1.8986797 0.0943663 -0.6477723 3.870516 -3.435658 -1.9252752 -5.153101 0.7798221 0.68514144 -1.6598945 3.2214174 3.6972532 1.907124 5.3266835 2.1578822 -0.0032557622 -4.5658374 -1.0348074 1.2663673 -4.3795967 7.0346503 7.5631356 -1.2540776 0.9105542 7.898792 0.41032383 -4.3024774 4.5275307 5.2519727 -1.4050887 -1.8768239 0.5806322 11.78178 -0.35299474 -1.0938556 -1.6703889 1.6068387 5.440789 7.801305 -8.632216 -3.2036514 4.905664 -5.1404953 1.1777668 2.1006923 -0.6674411 -5.101595 1.6365722 -0.20487098 0.9801073 7.3491454 4.510662 6.591744 -2.1881025 -8.75948 0.42243275 -1.9166772 -4.990805 1.6126381 -6.012914 9.356756 3.6625717 -4.249009 0.7309518 -1.3869737 3.901632 2.4111676 0.9473899 -0.17455637 -2.6107821 10.35409 6.8164234 -7.006345 -9.381817 4.8857775 -2.936489 -5.6422553 2.358027 5.630973 3.6405666 -3.2252052 0.11348605 3.7775836 4.6650867 7.3007746 6.4419703 2.050748 -3.887115 -3.5699573 1.7675238 3.5191126 3.5960727 1.9266069 -1.9029001 -6.4008656 -2.2336042 1.4190571 4.3022914 -0.976543 -2.7573118 4.0192194 2.6091666 4.1341925 3.908363 1.2621903 1.8181392 0.31368393 -2.6118116 4.2568874 1.034521 -6.128649 -1.3360577 5.430354 0.4331482 -0.59703386 3.5801177 -5.2709064 4.150913 -9.295856 1.1960797 -3.311158 2.3418026 -6.241044 4.2697496 0.14443493 2.0890715 -6.9188786 -3.355252 1.7073232 3.0484593 5.8974605 -0.9088204 -1.2426993 -0.7242768 2.210932 1.2150961 -1.4628649 -0.09095928 1.0947481 -4.816373 -0.073262036 -0.63951695 -3.3917828 1.563261 6.9983726 1.4784377 -2.908583 3.625481 -1.7764386 1.7285511 6.919297 -3.8727195 0.95296574 -2.0000634 1.1348624 -6.4139333 -0.38831797 -0.16917628 2.1724908 1.2391603 3.7498775 2.0466478 5.0407763 -4.0028434 -3.7192354 1.2078465 4.5271187 4.1804314 4.5042524 0.7281884 -1.8785648 -0.44952488 -2.1920922 -1.9027169 -5.1562357 0.07748769 1.3669678 -0.35620046 5.02741 -1.5036683 0.62553287 0.5755906 3.6557648 -1.7046673 9.026553 -2.3473704 4.108037 -2.3398004 -1.4416289 -6.2308455 2.464245 0.48162746 5.0015607 4.153461	Glu-Gln is a dipeptide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of L-glutamine. It derives from a L-glutamic acid and a L-glutamine.
135398560	-1.6095749 7.68177 -3.1038501 -4.5874863 -1.0979773 -10.078032 -5.0760646 7.0879846 -2.2952347 2.5352259 6.456922 -9.628278 -0.0067417324 5.751925 -1.2974001 -4.6461625 2.1810336 1.8519573 -11.275395 5.2671266 -10.621258 -5.8732963 -6.84138 -9.549727 -3.085376 1.5680664 2.7504122 7.1830864 -2.9042618 -8.487838 -0.962711 -6.3769226 4.937621 9.70874 5.066729 6.693123 1.327628 3.7736413 -0.14966846 4.1832476 -1.2009505 0.62588686 -1.3787091 -3.357003 -7.1135883 -0.4886705 5.237199 0.61949444 -1.146928 4.8098874 9.228802 -0.887732 4.233758 7.425529 1.6749187 -3.9440618 2.360055 -4.9430676 -7.14695 -1.0182701 1.1445425 0.6367899 2.5223148 3.0015774 -4.789763 2.2253833 3.3044791 5.261573 0.23595595 0.52179015 2.6486232 3.8155298 -9.07954 -2.6988392 -5.154787 -1.4731113 -6.710541 4.789413 7.3844647 8.822854 -3.6362586 -10.319043 -0.7632956 6.3815804 0.53356576 -2.9765606 1.8094423 3.9902816 6.68036 -3.572236 -3.2151678 -1.6817176 -0.3579311 3.5874016 -3.9524999 5.084325 1.2351353 -4.032859 -5.9963 1.7295899 -0.44911665 -3.023781 -10.259544 -3.6438468 3.8594663 -1.7082196 1.9541501 -3.5683746 -1.3460519 7.8201365 -6.1419063 -5.3538675 -7.149047 -2.1913016 11.19476 -5.407597 5.839774 2.6793487 4.995028 9.315391 5.2967787 -3.8157942 -10.172629 -3.361668 9.445772 -6.779017 14.249125 9.118202 -0.34204787 6.8148885 10.457855 -0.6384969 -13.163837 7.1446733 12.087556 1.2995409 0.41145507 -3.7298992 11.3379755 7.6427603 0.1314919 -6.2978644 2.587 11.118824 11.225271 -5.4512887 -3.4142077 9.247705 -8.442762 0.71586066 7.306923 -0.5599379 -16.992243 -0.23067577 -1.8306149 -3.7697248 11.891854 1.8813806 4.883328 -8.156126 -7.9151745 -0.4643565 -11.387099 -6.580163 5.7792687 -12.035843 13.108152 7.69907 -6.701856 -2.8515167 -2.5890746 -1.5141251 8.105089 -2.8553965 4.2161374 -4.560065 7.5285974 6.91754 -3.8680441 -2.841324 8.825445 -2.5457184 -3.598667 0.8291857 8.475256 -3.3486238 -5.1390967 5.096559 3.0738645 2.6772687 13.773896 3.9666991 -0.89811635 -3.4868557 -9.743172 1.8590302 2.8125858 0.76391566 0.293485 -2.3711596 -1.586432 -10.299256 4.416104 7.4460335 0.87155086 2.9663959 5.4207854 -1.9396776 7.308508 4.3420644 -0.17170785 7.2651234 3.7681565 3.3260026 9.278775 3.9022152 -2.7365937 0.6184449 -2.977699 -0.5624556 4.1516466 -11.327367 -10.597645 -1.1479319 -13.276495 -1.7121034 4.630516 -6.061708 -2.981599 -1.6601423 -3.7944736 6.2774606 -4.291807 -3.1399667 1.0405393 1.7994282 5.0267897 -0.1728318 4.1457734 1.2825977 6.1632595 -8.03576 -6.445853 -1.986036 0.7481806 -5.1112037 5.4323874 2.3874621 -3.9234405 4.600435 11.439901 6.314436 4.1668253 5.128344 -7.3580875 2.092526 8.415216 -9.238572 1.7837754 -6.999682 0.17307141 -6.560686 -6.585234 3.3329535 -7.3546777 1.7066689 -0.12253861 3.115168 7.197058 1.5244848 0.49531335 0.96568215 4.9035378 9.447012 11.71087 -5.151031 5.404645 2.1837935 -3.234024 -2.339151 -10.080685 -5.075915 -4.168376 4.544629 7.615276 -4.2699237 0.31953594 -0.6123756 5.8654394 -4.213778 8.453758 -1.5793287 11.509972 -6.1035085 -0.8624761 -8.471957 1.1986716 0.30757886 3.5320444 4.3787117	5-methyltetrahydrofolate(2-) is a 5-methyltetrahydrofolate and a dicarboxylic acid dianion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-methyltetrahydrofolic acid.
10614	-2.8223739 6.870481 -1.7485359 -2.5718186 1.2483588 -6.8382235 -8.603633 2.1227272 -8.845013 3.0557823 5.192595 -3.4445808 0.9565702 4.5010324 4.242786 -2.2205796 -0.22666371 0.77293015 -6.173576 4.0332174 -5.250326 1.1479335 1.1737199 -5.3688316 0.73080826 -1.7173259 -2.6866775 5.3784223 -0.3889063 -5.9054227 -3.3286707 -2.8257365 1.7757301 0.25348794 -1.7808633 4.1708474 4.3844566 1.0462574 -1.2674835 0.7882955 -4.98687 3.5745747 4.988894 -2.2184303 -4.1254416 -3.3208401 8.200863 -3.7178128 -2.2902093 1.1264933 7.790548 1.1543411 1.1908303 -0.41806293 -5.452986 -2.1692665 -2.4159808 -5.5399423 -5.680959 1.2590355 -1.6503849 1.3993741 0.37765595 2.2708478 0.25451642 4.324855 -3.816698 -1.7624216 -2.09261 2.1165762 -1.8391176 6.509475 -1.944963 1.718647 -1.7134472 -0.2376456 -2.5650218 6.582658 2.638482 7.106908 3.7448928 -2.4946408 2.979918 -0.053868584 -4.891394 -2.9183066 4.320615 -4.9272623 7.5458555 0.601432 -0.37918636 -9.95499 -0.56564254 2.420603 0.8850002 1.6914617 -2.5641696 -0.53288877 -9.413065 -1.0884564 -3.633665 -1.9702973 -3.7521067 -3.6611102 3.9197223 1.55028 0.029788017 -4.7470098 1.4825431 -0.046094626 -0.791229 -7.4558516 -5.7714305 -2.7193563 5.5627666 -3.9004278 5.3966537 1.6575853 -1.0599414 3.6832123 -1.4630342 -0.6894116 -5.5226502 -1.0871619 8.842569 -6.4210014 1.2441255 5.964724 2.2342477 -2.2605162 5.725488 0.5949159 -7.2836494 1.1189272 3.0853403 2.7161639 -5.264432 -8.169311 -3.2773166 1.335284 -2.740511 1.350736 1.0993326 3.7312872 12.373216 -5.1295924 0.43238276 -0.22019678 -5.189998 2.4755383 11.282625 -8.868795 -12.320277 2.8408296 -0.96056616 0.17465064 1.1375406 -1.8661106 -0.5256649 -9.60248 1.2836406 -1.6559447 -3.5940573 -2.3236687 3.516704 -1.226226 11.01392 2.7723377 -1.8338261 -4.3147287 -1.9450948 -4.2393103 6.197138 0.60467094 5.256117 -5.2838936 4.2620325 -2.9851537 -8.404973 -1.8248465 9.486996 0.6439813 -4.8821406 -0.89561105 3.9547653 2.8858569 -8.82793 3.3782573 -3.2611966 -0.4664179 6.849674 -3.4856768 -1.453196 -4.776716 -6.419523 -3.16893 5.2346015 1.3493464 -1.3696444 -0.27276736 1.3359432 -10.46049 2.4096556 3.2163002 2.9969149 -0.12350038 1.5459108 -3.311439 6.6986527 3.2184606 0.1938536 7.877896 0.68354726 2.7828043 4.674335 0.8338686 -4.7811513 4.490904 -0.6240572 -4.2176723 3.8490164 -9.075723 -4.8665385 -5.3692293 -9.401628 1.6564153 7.329049 -1.9903432 -0.41391242 -1.8626624 2.9551916 10.868172 3.6772468 -1.1659575 -2.4999304 -0.64628416 -5.276505 0.24956211 1.3967117 -1.7421407 -0.7119227 -5.4024305 -3.4710453 0.450582 -2.2818353 -3.0734255 2.32252 -0.9133377 -6.6534452 3.4485207 0.6763485 8.31329 4.874387 -2.2278256 -4.406731 1.0525198 3.9834464 -3.067143 0.14348465 -5.8676815 -3.1851857 -1.0651344 -6.5582247 3.097124 -5.9891577 -2.9566803 -4.1337543 1.1091791 1.1645248 5.0903316 1.9406832 -2.8271444 0.5674572 7.726303 11.008086 -5.3735948 3.4938931 6.3565903 -0.41959435 -1.3126714 -7.2533054 -9.456831 -6.211595 8.443409 3.6076355 -1.463072 5.7373843 -0.45737767 4.159418 -1.1786511 1.5843823 2.6159418 5.414939 -3.1356928 2.316051 -3.647555 0.98210204 1.0974462 -0.351342 3.9770222	Triphenylmethane is a triarylmethane in which the three aryl groups are phenyl. It forms the basic skeleton of several synthetic dyes. It has a role as a xenobiotic and an environmental contaminant.
17755052	4.0173874 11.627519 -6.2275424 -5.2197313 2.309093 -3.3628166 -16.120476 5.699148 -6.21505 3.5796123 10.047893 -9.759896 -3.8878684 17.757566 2.3337731 -4.618345 7.9241495 4.35926 -9.761168 8.313053 -9.903354 3.059693 -8.860264 -10.189664 -3.576041 -2.0277467 -2.2782254 11.971182 -6.9717727 -2.9046106 0.8008071 3.1126354 2.863322 10.266247 4.0225596 2.3259916 3.8528535 5.524853 -1.7736051 -7.4425793 -3.7407913 -1.3333989 4.4645233 0.19520365 -3.33832 -0.3654784 13.103481 -11.287564 0.41162655 0.16015844 5.9767184 -0.43933982 5.4560027 2.2576861 -6.7122827 3.3373086 -5.2159076 -3.2552266 -9.739553 -3.452808 3.871207 -2.2796166 -1.5678893 8.040294 -4.6125865 0.90467 -3.6199415 1.5565449 -0.30079225 3.6580863 -0.7750718 0.2689397 -3.3703845 -5.104613 -2.7246299 -1.3373659 -3.3524134 16.788488 14.246518 12.813639 -2.007251 -8.644458 2.8455224 6.989756 -0.2061347 -4.1321187 1.1202543 0.9635381 16.723606 -8.499787 -6.5394673 -8.901572 -5.6607866 -0.571962 -6.2465568 6.858735 -4.852552 -2.8951237 -6.48141 6.360249 -3.233613 -10.85613 -10.061762 -2.9723692 6.4571857 2.1184883 0.49199176 -4.9379487 -1.4829876 7.2688327 -6.1681113 -2.7660127 -4.4469857 -3.8998084 15.717217 -8.635354 1.3561513 2.6865711 4.806818 12.767445 4.5895195 -3.3829246 -11.685537 0.2970568 12.813513 -10.465863 16.617352 6.92155 2.509164 6.651151 5.4898 -2.4756584 -17.445187 9.336421 14.712524 3.2178934 3.668534 -5.8145566 3.5286832 9.548365 -5.6727614 -1.5004932 3.5520449 8.044702 9.990867 -2.014194 -9.0715475 11.365929 -10.471806 1.4735563 10.516541 -3.4458632 -7.7688375 -1.2776854 -5.6907697 -2.440408 4.121245 2.1754203 4.8032575 -10.1111 -0.85195386 -2.9369614 -17.20023 -3.251145 2.0108001 -11.873794 15.319638 5.8281255 -1.0877773 -2.8247275 -2.7211072 -5.592994 11.218712 -5.095528 4.263019 -1.5459253 1.7235018 2.0822654 -5.3227534 3.2824423 8.301554 1.5797055 -3.030295 -1.3674946 9.021777 -0.95489824 -3.5599122 7.508829 -1.8249329 1.2361922 18.040459 -2.8777711 2.592561 -1.6992111 -7.208716 -3.9819398 -0.12893307 -3.853896 -0.4921011 -0.5740587 9.108537 -10.080646 3.0450554 3.9949465 2.275873 10.035425 2.7939095 -3.1187928 6.564896 8.314001 0.08246971 7.8656316 4.237683 8.042438 11.524455 2.7903829 3.3486326 -2.0473769 -10.88405 1.0878844 7.3284764 -18.24088 -9.047705 -10.964764 -9.471163 -4.9493103 7.492949 -10.125562 3.607346 -3.6753814 -4.3155804 5.928689 5.342892 -2.7518907 0.86875993 4.392761 -1.7985475 4.674845 3.7299368 0.406879 4.6857333 -15.736012 -12.122871 -0.46202052 -5.464624 -2.7675457 8.728298 4.251458 -7.893045 1.8012658 9.556773 7.283921 13.959915 -1.2513742 -9.379158 2.2476487 7.2361226 -9.17739 1.7040126 -14.804582 -2.454458 -3.1271505 -10.60714 10.521875 -9.538222 -3.5498297 -7.650351 0.01470492 3.9142683 10.416908 -0.05255985 0.13350043 1.2317779 11.153386 19.479067 -10.753381 1.2870859 0.030933067 -8.44252 -4.856844 -11.76359 -8.604119 -7.6499734 9.794106 6.176722 -7.5128584 4.520977 -2.0129066 4.3015575 -4.157575 3.0763829 -4.0521755 13.394601 -6.087887 2.4938323 -9.554768 -0.33120736 2.511928 -1.757919 3.1090329	Pictrelisib is a sulfonamide composed of indazole, morpholine, and methylsulfonyl-substituted piperazine rings bound to a thienopyrimidine ring. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a sulfonamide, a member of piperazines, a member of morpholines, a member of indazoles and a thienopyrimidine.
4147757	-3.1862755 7.056077 -3.8135703 -2.7946904 1.6367018 -4.421544 -6.860726 3.2339408 -3.3559396 1.7210821 3.6053238 -8.194801 1.579482 9.387683 2.1421404 -1.6313214 -0.14149444 3.1146793 -10.432354 3.013044 -6.370796 -2.9021578 -2.266366 -8.603027 -2.3308082 0.83375984 -1.5545048 8.361408 -4.441595 -5.045435 0.059120953 -1.9209777 3.222208 4.1992226 2.0313592 4.6805367 0.6167626 3.0213652 -2.803084 -0.14642204 -2.6494272 1.6535522 0.85570836 -4.170891 -4.6041183 -3.9957752 7.2746053 -1.6204906 -0.26159164 2.4556108 6.629422 0.293146 3.5157962 3.3724246 -2.570708 -2.443603 -0.9340263 -5.1849594 -3.6559806 -1.8779175 -3.5623996 -0.7580684 -0.6122717 4.56469 -0.518788 1.0203631 0.5698073 0.24812269 -0.10413147 1.8618867 -0.9306042 4.7442775 -3.2488286 -0.68914807 -2.2083611 -1.7109996 -6.4629774 7.750892 6.8677964 8.516618 2.6977286 -4.6563115 3.5348208 1.6838827 -1.9045378 -0.28820726 4.087005 -0.14242616 10.344779 -3.7847223 -4.0197883 -5.7720847 -0.12686875 0.18873484 -1.0625677 2.542265 1.0971313 -0.116211995 -5.230276 0.1491733 -1.3206819 -3.5441682 -6.9303713 -3.9001176 6.261591 0.8541213 2.0287738 -4.90711 -0.11343914 6.5883217 -3.4654877 -6.542777 -8.61651 -3.0933948 6.6996627 -2.577199 5.3010225 1.0026997 1.5927701 6.318844 3.1374214 -2.172499 -9.9932 -1.5338144 9.5542145 -10.144943 10.137687 6.6833267 2.2527897 3.262979 7.9358406 -1.9758403 -7.880352 3.5210032 8.932936 2.8984942 -0.9980531 -3.4429018 4.4297466 5.0970387 -3.662208 -0.2157582 0.10048509 4.855952 10.720306 -7.3605 -1.4616432 4.493618 -8.177357 1.9009551 8.438261 -3.18341 -13.70194 0.71643496 -2.0963936 -1.7126042 6.4266553 2.5540135 3.714762 -8.759549 -1.1151866 0.782004 -7.973003 -3.1387646 6.2739205 -4.3634796 11.383442 4.7037377 -2.7887688 -3.2227025 -0.61558914 0.88750225 7.894215 -3.1548762 1.5773537 -5.6798525 5.263719 0.86086357 -5.8535533 -0.08983633 5.1268473 -0.95120734 -5.320982 -4.3576164 6.36727 -1.6677914 -5.1913238 5.5094786 -0.029187545 -0.67871076 10.472976 1.0947069 -0.13798659 -3.0242891 -4.1482286 -1.7679265 1.4592484 1.0372502 -0.38599154 -0.9246563 -0.49668184 -8.793058 2.4401727 4.392314 1.8066553 2.2835667 -0.60621727 -3.8569803 5.4353204 2.4284596 0.7746747 5.4630747 5.041012 2.6235564 4.8673897 3.8940713 -3.1314898 4.747588 -1.0325198 -2.9236732 4.3051786 -11.910448 -7.490465 -3.161438 -11.640609 -1.291392 7.019264 -3.8455324 -1.0210893 -4.342457 0.51374197 9.539602 1.9298139 -4.302508 -1.2417923 0.1814169 0.59087735 0.6225628 1.6836561 0.025605766 2.1612806 -6.3455386 -2.482341 -0.555934 1.6408881 -2.9608426 4.3496447 0.88399404 -3.3987527 2.8235276 5.279122 6.102873 3.4063406 0.19713157 -6.4266763 1.1329458 4.9195766 -6.9692526 -0.52071166 -6.6400847 -1.0503671 -4.5395093 -7.226487 3.2927177 -5.408853 -0.7520225 -1.667401 1.4429078 2.2980201 3.6660717 1.9126972 -2.2961383 -0.23168573 6.569199 12.409399 -4.138866 3.3759577 3.3891366 -0.8753585 -1.8369886 -8.009869 -9.039507 -7.064587 6.847301 7.5304008 -3.7664776 2.514479 0.30663186 6.736431 -1.0928315 1.8978544 0.7871291 9.056668 -4.20463 2.7911508 -5.9355283 1.5231569 0.88881385 0.109700814 4.3250604	Hydroxypioglitazone is a member of the class of thiazolidenediones that is the hydroxy derivative of pioglitazone. It has a role as a human xenobiotic metabolite. It is a member of thiazolidinediones, a member of pyridines and an aromatic ether. It derives from a pioglitazone.
53355685	6.7874103 5.0777826 -2.4992096 -5.7246313 -7.1221395 -0.44416767 -4.476551 5.8127923 -0.69170284 13.212923 5.677654 -7.9983354 1.4464142 11.026143 1.9554396 -3.2521815 17.923067 -2.4148808 -11.90298 1.8159025 -4.8425016 -12.518157 -7.7875814 -7.1667576 -9.520816 3.2818282 2.999458 20.484997 -4.068751 -7.8132286 -0.6685283 -0.4503193 -1.6636736 9.500158 10.776141 1.2066514 -0.9198935 9.048119 -4.751834 2.9564188 -3.9317338 0.944947 11.968022 -7.037064 -6.802536 -4.0193768 1.8772076 -1.1085489 -1.1782454 8.450072 7.6521025 -4.500304 8.557009 3.96544 6.403669 9.056743 0.774588 4.0380745 -0.04150851 -1.1406915 8.772528 -10.290815 -1.5368338 15.770287 -1.1118083 -2.5045505 4.4126453 3.487451 7.03642 -2.0593812 -1.5430795 5.138323 -11.667665 1.1681892 3.522714 -3.4297495 -5.179318 8.405864 6.3343883 4.7386985 -6.5904784 -1.5350302 0.9468933 9.867761 3.7820406 -3.8089347 6.202154 -1.0468123 15.158361 -6.9741225 0.4910174 4.5226173 2.3184454 3.800198 -1.672996 4.182154 4.7022386 2.254515 -1.0261314 -0.015382372 4.795969 -9.361258 -9.017087 -1.2603269 -0.83832073 4.820309 -6.87275 -6.7004695 1.0395094 13.678528 -8.148877 2.0451746 -6.330411 -2.541327 1.7682706 -3.8904526 0.8824081 -2.1143527 6.2597036 11.359352 4.0379105 2.2163382 -1.9631777 -3.4955227 4.1071167 -15.56935 10.027101 4.2269683 -2.1016421 13.886304 7.1039667 -3.4561183 -13.008829 4.45803 12.3497715 3.6849644 3.3296657 9.080952 18.291468 9.461557 -10.847903 -2.2776995 -2.2313015 8.190542 7.012853 -19.12698 -6.5660934 7.7431602 -12.968681 4.0520644 -5.1128635 -3.0457664 -14.847609 5.3716283 3.2289202 -0.5301135 7.13571 13.6993265 13.830305 -7.2734175 -10.15681 4.9489894 -6.81388 -10.888194 -8.243493 0.34631476 9.869143 8.461272 -8.399885 0.28364855 2.0126634 8.429392 -0.15780191 3.0274508 -2.7540298 -7.1437473 6.8899765 12.202448 -4.4056253 -1.549864 4.1879034 3.0196223 -6.5647798 -0.48849228 9.450351 -0.32996714 -10.861478 4.0822887 3.6022844 5.5388017 9.501917 11.297471 2.9779842 -4.375887 2.8985567 1.5953104 7.5492043 0.317179 4.56425 4.398108 -3.5586543 -4.003073 7.4372454 10.526838 -5.1220655 -2.2112217 3.765367 -0.8859869 4.2935343 7.2794724 0.8925632 4.652676 -2.1061723 -10.912584 4.624529 1.0966407 -4.2495117 -4.711854 7.8527765 2.59626 4.785228 1.7348785 -7.9693923 6.343865 -12.816789 -3.896291 -3.8740594 4.7342906 -1.120083 4.174736 1.7663002 1.9952626 2.3351033 -11.525247 3.1998353 5.902026 11.439058 -2.0867105 -1.6879821 -11.415162 -0.44739848 4.4768147 -2.0746539 -0.83470094 -4.2584605 -2.2263315 1.1014578 2.7604136 -3.5191543 -2.221414 5.449265 6.6307144 -3.9004974 2.2709336 0.6155723 6.1176853 9.734657 -7.252749 -0.5769652 -2.334739 -5.278602 -2.109788 -6.310614 -4.605255 -4.297721 -0.31176978 3.0458887 -3.5652077 4.995638 -4.8003893 -5.984165 -0.022997886 1.4086531 8.976972 5.586225 -3.520237 -5.063885 2.664195 -0.41828442 -6.0778146 -15.234749 -1.6361225 -5.3206162 -1.4111861 3.1006608 -7.172532 -9.073818 -4.430979 12.621843 4.9962955 8.917766 0.17448145 17.465353 3.1708837 -3.9188654 -17.276154 6.102751 1.7904238 3.7602596 9.396369	3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a triterpenoid, a hydroxy monocarboxylic acid and an ethyl ester.
70678819	0.3326652 15.082236 -2.1912777 -19.589966 -7.680991 -24.484344 -3.8540282 11.728362 2.850381 21.732615 15.909585 -15.259277 6.4127426 13.960486 12.987844 -17.319117 16.083515 -4.4374094 -48.62297 -2.2212667 -5.181922 -26.108551 -20.261766 -24.47401 -18.094408 -0.590647 8.009617 42.697784 -10.725986 -20.253698 -2.0106778 -1.1850197 8.278999 13.181575 37.645943 11.002538 -3.5997274 20.648363 1.7566154 -1.2329125 2.897657 -2.82471 -3.3743773 -18.203386 -23.84838 7.8356557 0.36620164 9.09401 -3.1255355 27.029385 24.997032 -11.829291 27.961712 21.672745 27.66646 -8.277374 -10.801749 1.4179133 -8.115838 -18.478937 15.597239 -20.700237 5.603428 31.66783 -15.326361 9.368821 10.439913 -5.224433 20.323612 -6.4217854 12.377794 14.355328 -38.930935 10.843296 -6.809859 -2.2767417 -31.733114 16.13582 9.5067625 -8.101011 -23.501125 -5.9273677 -11.309379 12.111472 7.7412333 -2.251552 12.70123 -3.242619 23.249489 -9.501487 -5.1669607 8.144562 22.770248 6.1998096 -4.394073 -3.8610616 23.241526 1.1626996 12.555945 -6.592192 18.267069 -0.47278336 -28.64071 -10.913045 -4.4821424 13.138484 -3.0989354 -4.306596 15.471383 18.20229 -17.616083 9.7847805 -23.400684 -4.5128903 6.4925284 -16.517841 -13.967919 11.857616 22.073494 32.939175 29.261492 6.8027005 6.5288215 7.3946056 10.32714 -51.919212 36.620037 28.646132 -14.88862 29.257666 14.554002 -0.60242355 -33.864166 29.019619 40.574646 -2.8960009 4.568472 5.4793406 56.09435 33.493298 -21.812508 -0.38541698 -1.7993567 20.489525 33.136208 -59.63955 -12.217243 25.096134 -44.723133 6.9850373 -3.7335699 2.903327 -45.254707 18.47766 8.468635 0.70941377 30.60452 38.28002 53.90903 -19.680132 -48.159473 10.566413 -17.46603 -20.69676 12.173554 -5.5610843 28.786167 30.376915 -27.202534 5.2397056 18.481255 34.988873 4.3935714 7.213196 -17.202702 -8.947028 40.669926 30.823214 -13.899579 -14.827954 -9.082746 2.274238 -25.525728 -1.810686 21.948294 4.4781995 -7.8094645 -5.2298436 3.7112067 3.7814467 7.6741905 35.81862 13.795351 -5.18328 3.3549855 10.242254 18.775675 1.575498 4.707401 12.431701 -5.011279 -1.0029799 17.909866 25.027882 2.9864683 -4.832374 4.058249 -7.9828587 7.958343 10.251938 -12.255677 6.379284 -5.324488 -23.469574 5.006063 1.3682014 4.8447876 -0.70126456 25.404486 -8.557447 -4.354017 19.938807 -17.426096 18.713684 -32.711826 4.9831314 -17.812141 9.338639 2.5061924 10.361444 2.8750038 9.138775 -9.518737 -13.265577 5.3038683 4.196973 19.513699 -14.882852 -22.732218 -24.586761 -5.4604216 9.21467 -0.025442362 -12.330052 3.8685596 9.668975 0.24569838 -6.786343 -9.525476 17.057663 11.156754 0.76002127 -2.3343537 8.364403 9.4174185 1.2227633 12.159448 -27.803223 -12.434776 -2.414567 -10.518367 -28.752237 -9.157027 -1.8541632 5.3233685 12.422398 15.873935 11.80682 19.127577 -9.064708 -10.700885 -4.845521 13.116054 4.6738234 14.68872 29.444794 -4.7892675 -6.5234737 15.709778 6.135206 -22.306759 18.582893 -14.522434 -4.1927586 22.486391 -12.376359 -6.9502487 -9.04869 33.881443 19.036627 23.478678 0.67969584 26.344673 2.8655136 2.2288086 -26.613918 0.7204335 8.766699 13.690965 9.294617	Alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol is a polyprenyl glycosyl phosphate consisting of alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of an alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-).
13846336	1.1059363 7.544148 -0.02774036 -3.7303026 3.1826334 -10.376144 -6.73804 6.7677 3.8405783 5.85526 4.6383123 -9.181477 -2.7125223 6.759184 3.385868 -2.6119177 2.6499677 -1.8737993 -15.385479 5.1992207 -6.8700757 -5.8596735 -10.493249 -4.745908 -5.744619 1.5296017 0.08766633 6.6443787 0.21414283 -7.1134076 2.7202756 0.7740253 2.3504229 4.0988073 8.321889 0.5156503 -0.2420195 6.2775097 3.0183485 -1.8796362 -5.9832606 0.75551224 -0.6818378 -0.26605597 -5.921342 -0.75960624 2.0204117 1.9695175 0.35328642 7.1425476 5.0733986 -2.5442717 5.02089 4.483339 4.7451754 -2.2499866 -0.0049755573 -1.1615396 -4.128076 -4.4959536 1.1886474 -2.5962014 3.0922875 2.3019722 -4.381525 -1.0808017 1.7695535 2.6549523 -0.15678605 1.0495057 0.029792592 1.4241501 -7.0997753 0.88238084 -1.7270101 0.5006177 -6.3228607 5.6393604 3.1740725 3.942468 -3.1248455 -4.796081 0.4161914 5.9545383 0.9724165 -0.33786866 5.485844 0.5405661 5.5177026 -5.6366963 -1.7281663 -2.0469258 1.0583702 -0.53591084 -1.6518158 -0.7209564 2.1294403 -0.6044419 -2.2303574 -1.2857424 0.79207385 -0.18623595 -7.3740597 -0.5779357 5.3117914 -0.8053347 1.6430565 -0.6775797 0.44075072 7.1642184 -5.4044204 0.11326086 -1.4329773 -2.5756235 9.11555 -4.800967 1.0098935 3.1065586 7.7902336 6.6790175 7.3244786 -1.7379385 -11.289671 -0.3941738 7.1144304 -7.852827 13.209503 4.9933176 -2.1411402 5.4628544 3.812985 1.5764711 -8.915142 9.443702 12.210715 1.4998763 1.6475695 -2.1849773 10.339405 9.036332 -0.12426743 -3.0711083 3.738644 6.9318495 9.507737 -5.5283923 -5.1207747 10.799072 -11.650299 0.78795445 7.420697 0.6051954 -10.627694 0.31882197 -2.0411887 -0.124015585 10.116933 7.1209164 8.623086 -4.8863587 -6.1420736 -2.194062 -9.724852 -4.1570444 1.5855991 -6.7783117 14.939646 4.5421185 -3.861525 -1.959126 -0.13136142 -2.0824926 8.342611 -4.4815826 2.7833498 -2.2172463 4.358252 2.1009934 0.45664966 0.7099458 0.4591054 -0.35216448 -0.4794623 -1.5771935 6.966526 -1.4879566 -1.1843152 -2.3518677 -0.061555296 -1.6163207 10.284338 0.17341334 -1.6203367 -2.054783 -4.1786222 2.9156804 -2.3166664 -2.0761473 1.6676177 -0.16919169 2.0172822 -3.519681 3.551784 6.4376745 0.9806522 1.1324481 1.6283258 -3.7125902 4.966224 4.9633846 2.4049802 4.177354 -0.075387634 4.808781 0.7870113 7.187752 1.4440663 2.6906514 -0.30910763 -2.5644858 0.83284706 -10.141936 -4.99478 1.8958572 -6.0936847 -3.4284687 -0.55402166 -3.8533268 1.5229625 -2.4865618 -2.4485087 2.8767498 -1.0386357 -0.912887 -0.32689634 3.5777524 6.9520397 -0.14035374 -0.039840415 -2.8946087 0.9959389 -4.4193053 -4.5394783 -0.09155963 3.118258 -0.31608832 2.0253205 -1.981151 -2.0503235 -1.6312642 6.3668184 3.71478 2.6767812 0.011447132 -0.2993701 4.809233 1.1993444 -10.271969 -3.154874 -4.0201755 -3.4026892 -4.56216 -1.1392808 4.024945 -1.309686 -1.6588719 0.92887396 3.0985463 2.5080888 0.8561944 -0.3369695 3.4750643 4.3365145 1.0711999 11.585418 -0.071599394 3.1062734 -2.97739 -0.49797255 1.6872934 0.17288485 -3.832439 1.2052941 -0.42494285 3.9631374 -6.882517 -1.9885244 -3.755502 3.4266229 -4.4450655 4.223043 -1.119516 7.6373763 -2.7795212 0.735757 -7.128683 0.9815219 1.9071641 0.07561864 3.1674466	N(6)-carbamoylmethyl-2'-deoxyadenosine is a nucleoside analogue that is adenosine in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has a role as a Mycoplasma genitalium metabolite. It is a glycine derivative, an amino acid amide, a nucleoside analogue and a monocarboxylic acid amide. It derives from an adenine.
39562	-2.2781124 5.721817 -4.0095396 -3.2200415 1.7164506 -5.3256598 -10.150704 3.3695238 -3.1178894 0.19582334 5.7519784 -6.3231425 -0.25470486 7.0989184 2.8737352 -1.2838725 3.6558814 1.449834 -10.898499 4.928149 -5.498134 -1.7404398 0.16360317 -6.974748 0.41712725 -0.76698124 -1.3949385 6.309266 -1.7223036 -4.448294 -2.0098822 -1.631741 5.995168 5.2207203 -0.91514313 5.579446 4.1441565 1.7542273 0.92725295 -0.5254921 -4.01805 0.77271694 2.8030906 -4.850708 -3.7090645 -2.024107 8.155319 -5.7691107 -1.4663278 1.9812261 5.5968285 0.83069354 5.152072 3.7467844 -0.7054651 1.0436532 -4.8908477 -5.309254 -6.2901864 -1.0467671 -0.44392502 -0.16023158 0.26501563 3.7866585 -2.8453588 2.3237612 -0.51208353 1.872519 -1.9854186 4.5125337 1.636612 3.8613846 -1.0785623 -1.0543861 -2.548689 -0.32591343 -1.7043797 5.4766994 8.076465 7.9864874 2.4398134 -4.140605 0.9185708 -0.17294186 -2.5029268 -0.8377465 0.46559304 0.9541397 8.274012 -1.9122312 -1.5895164 -6.195639 0.772001 1.7354493 0.5683376 2.6184387 -2.5431132 0.37561733 -7.7330894 1.2530442 -1.0602764 -2.9695258 -7.170729 -2.808374 2.8261595 0.7001015 1.378467 -2.3787813 0.2838633 2.330437 -0.6049877 -4.993268 -4.3920846 -4.2399974 5.480778 -4.6723986 4.2260656 3.4365134 0.3170727 5.929288 1.9344413 -4.287988 -5.7164173 -0.8920829 5.992573 -3.5504405 5.4567113 4.794555 1.0208845 1.5702593 5.5853286 0.058584183 -9.543721 4.9462004 8.756196 4.01715 -1.8124532 -4.489014 3.386774 5.3496876 -1.0507323 -0.43253353 0.2977179 2.5902498 8.41026 -9.07399 -3.5645006 3.7637029 -7.536072 1.1513023 8.757185 -4.280165 -9.678382 1.1242745 -0.3869834 -0.3961888 5.8757453 0.22217141 -0.14945316 -6.8063574 -1.5140609 -2.059393 -6.4150186 -2.806846 3.8557389 -6.542557 12.650131 4.1089272 -3.5907009 -2.0534325 -1.6524181 -2.5490227 9.019399 -2.3061688 4.5509815 -3.9966998 3.8807495 -1.885271 -5.160103 0.20247328 8.406735 -0.9119009 -4.243428 -1.9642619 6.0074315 0.9003164 -6.926227 3.681108 -2.7274354 -0.15663496 10.172368 -1.8161733 -0.90914637 -2.6144927 -5.691211 -2.5252542 1.569771 -3.4194486 -1.59074 -2.0962942 2.9800525 -9.304962 1.9103447 1.8797482 0.015316561 2.1154912 0.62580484 -2.433794 7.303975 2.0116577 -3.1517732 8.28031 3.9395869 3.1061072 6.5839596 1.3394678 -3.46365 1.4886122 -1.6931556 -1.8726361 3.9248881 -9.466508 -7.662872 -2.6743727 -6.718927 0.6302365 5.604851 -6.5159984 2.3507917 -3.913699 3.0977633 8.152644 1.9068501 -1.4928296 -2.5283806 1.1682798 -0.27924055 1.484514 0.12361045 2.3349721 0.82352126 -7.732124 -4.3815603 2.5179 -2.1014078 -2.8736115 5.963096 1.852121 -5.7197647 1.6569921 3.3830426 5.0424404 5.2170506 -2.8414361 -6.1631527 -1.4921836 4.62369 -3.7275112 1.5822803 -7.828204 -0.50026035 -2.103327 -5.6601763 5.2816186 -7.0852337 -2.1310575 -2.7256117 1.2108353 0.5147554 4.013438 2.973352 -2.4864063 2.6206388 9.647459 11.781979 -5.6228337 1.9891063 5.0204935 -3.4591665 -0.75963557 -7.5168533 -6.4512844 -4.1767316 5.719427 1.9921947 -0.61423606 5.419736 -2.523292 2.6740572 -2.30343 2.834078 2.6329014 5.188099 -5.0111003 4.2852726 -2.190517 2.0838664 4.097688 1.0349398 3.28088	Lonidamine is a member of the class of indazoles that is 1H-indazole that is substituted at positions 1 and 3 by 2,4-dichlorobenzyl and carboxy groups, respectively. It has a role as an antispermatogenic agent and an antineoplastic agent. It is a member of indazoles, a dichlorobenzene and a monocarboxylic acid.
72715853	-1.5269268 3.84675 1.2667063 -0.7250345 -1.1212857 -12.367586 -0.36703053 -2.0495434 8.271653 3.5910492 2.3065672 -3.062446 -5.294251 8.8400135 4.3680496 -0.66797674 5.13223 -6.221916 -18.59796 10.571674 -4.4602103 -11.610634 -7.559373 -3.0145519 -8.719053 0.23278469 0.40170503 8.884361 1.1270431 -5.3752394 3.560829 -1.2242996 1.3130606 8.498984 12.899379 0.33370802 -4.337772 8.609744 0.12125897 -2.0957875 -6.947352 7.559801 -1.1706023 -1.2957504 -0.36027423 -4.5849137 0.32049003 1.070194 1.2765317 14.21669 5.8553452 -5.893641 7.354617 1.5880842 11.129243 1.0381715 -2.6857328 6.4749846 -5.3859887 -2.1016798 3.317102 -4.9044275 -0.113679886 9.053872 -4.474454 -2.278617 4.0227413 3.4428916 2.6652594 -5.038133 -1.8035451 2.6954703 -10.3540535 4.363678 0.6786537 -4.5030556 -15.157213 10.152132 0.4358434 5.4285355 -10.589322 -5.3136687 -3.272693 3.0545676 4.8313036 -4.713351 4.240586 -0.92614484 9.451437 -3.1110508 -3.5026207 2.0921397 1.8492225 4.0059237 -2.072413 -0.7362373 6.795096 0.9582081 3.4301577 -5.130174 7.1426573 -3.2282295 -9.425091 -1.4806775 6.1583223 5.0262313 -1.3246055 -6.80073 -1.0862614 7.5502257 -6.312137 2.2678847 -0.5008822 -0.40066284 11.075329 -6.2853684 -1.2169427 4.5876994 7.9747977 2.9593692 6.2907314 2.5406566 -6.8495226 -2.3200946 7.149904 -18.008713 14.656852 4.0954328 -9.783444 7.5345693 1.5769029 3.1333354 -12.922578 15.392857 14.856898 3.7310905 4.2043943 0.5158765 11.525666 12.475287 -5.7001143 -0.68231654 -1.9862765 1.5402415 14.91221 -7.358871 -5.557385 13.321036 -9.357142 1.8969023 4.447925 4.082561 -8.2755575 3.6953547 -0.42811137 4.487405 12.693679 7.954286 15.399308 -4.952754 -16.866922 -0.24041112 -7.7985053 -0.1796641 4.0892262 -3.0254602 20.202541 9.545543 -12.193605 0.2033679 8.979468 9.562959 5.1850624 1.0132025 -2.5498 -1.2570189 10.890142 11.581637 -2.5120356 -1.9256577 -5.839924 2.7945843 -6.5525417 0.23410676 2.2156777 -3.2503133 -0.929877 -3.823658 2.808814 0.30633336 3.4852302 3.0733066 3.0771081 2.7925243 3.0612211 3.863817 1.53287 -1.2844707 2.6762292 3.602294 0.06829486 -0.3219834 4.4684305 11.411269 4.687226 0.6062568 -0.47752166 1.3670058 -0.6867941 6.3393493 0.77708375 -3.54876 -6.0992255 -3.8785408 -4.0466447 6.7514257 -0.69780403 0.67133486 2.2094402 -2.9861004 -0.068363935 -1.3058352 -1.2331563 6.9699516 -3.8579707 -6.6353216 -6.7659893 3.095068 3.0235152 2.9221032 1.6603038 2.9856884 1.2890382 -1.4541692 -0.52096856 2.8623042 6.978198 -1.2124296 -10.289742 -5.6190276 -2.2053595 0.8237157 0.14811306 -1.2132646 4.4834166 0.67050004 2.610369 -4.76328 -1.9764857 -4.282992 1.9646312 1.8972851 -2.2843668 2.7369561 3.177881 6.7287054 -0.049781755 -10.439198 -3.0367937 2.9009552 -6.566244 -3.1405456 -1.654403 -1.0655754 1.8819637 -3.022748 2.5362394 3.6895678 6.9614124 -1.0152668 1.2253392 -2.3826716 2.9790173 -0.3689545 11.549431 5.3755255 -0.73092014 -4.8635135 5.17417 4.560846 -2.807305 -2.577137 -0.41296083 3.894221 5.7707043 -7.7955976 -2.6926534 -2.8655515 7.7464175 0.072276235 3.9026325 -5.8946424 15.143137 -3.278208 2.1563768 -12.665945 -4.1941447 -2.3971114 4.1435714 6.002507	Beta-D-Tyvp2Me-(1->3)-beta-D-GalpN6,OMe2 is an amino disaccharide consisting of 6-O-methyl-beta-D-galactosamine having a 2-O-methyl-beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.
9543076	1.6573795 4.9516263 0.8012464 -4.2425523 -2.5001223 -6.9094195 -3.8363752 3.2996547 -3.140387 3.2040126 5.965259 -3.1076167 1.9092588 0.6129508 1.0652137 -3.827873 1.1316415 0.46490145 -5.206752 3.435856 -3.9602728 -4.1969113 -1.412995 -6.472738 -1.4166143 -0.2368162 3.0496058 5.360998 -2.460426 -5.377221 -3.4230185 -4.0041056 1.1859902 2.3029573 2.676217 4.125662 3.2214622 2.6529245 1.1285477 5.465788 -3.0860016 1.3037292 2.0284252 -1.6810403 -2.0605025 1.2430396 3.0023847 -2.2105045 -3.5322316 -0.7307748 7.785161 0.6732544 1.4532162 3.5332782 0.69529516 -0.6054642 -1.3260458 -2.6876137 -2.0742514 0.36952493 0.8619708 0.3967713 -1.2400993 0.65298223 -2.1667402 3.921768 0.955636 0.6083963 1.0035089 -0.6605826 2.8238542 3.2579927 -4.7582364 -1.7429936 -3.6839259 -2.0715566 -5.6779675 1.6562502 3.1025274 4.846797 -0.8065164 -4.832476 0.21756878 0.73246074 0.11259884 -2.0026805 -3.291943 0.52067906 1.6762989 0.25609967 -0.8826705 -1.8461399 0.33392602 2.874292 -1.7931354 0.30938733 1.8821615 -1.9405973 -6.1775975 -1.0044178 1.2374008 -2.8189578 -3.313102 -2.4975905 -0.35867563 -0.18123788 -0.88918936 -4.0760016 1.5655432 1.0982683 -0.20742044 -2.7254605 -4.620459 -2.1674776 3.945677 -0.47016406 2.289559 2.1041598 1.6004767 3.622495 2.9576972 -3.7684617 -1.4766682 -2.3674731 3.784346 -4.602905 4.748345 4.7163405 0.023006335 0.33509016 3.906759 -0.45303303 -6.5805693 2.4531374 3.640474 2.5012546 -0.28236553 -4.5498443 4.076764 3.4743638 0.9525738 -0.040572725 -0.81530327 3.5639975 6.8037825 -6.4305453 -1.028167 2.4642293 -0.5781692 0.21916163 2.917282 -2.459976 -6.355719 -0.64098865 1.2314293 -0.56018305 2.2749472 -0.55305344 2.0261958 -3.699926 -4.1529946 1.5716317 -0.33566287 -2.0304067 3.333276 -4.5719194 6.2928495 3.7189834 -4.384264 -0.720224 -0.5719687 1.592505 3.4862034 0.7177085 1.9385134 -0.9849603 3.889954 1.8865433 -0.86960065 -2.0844817 6.4451103 -1.301581 -5.4990892 -0.6906538 0.41200942 -1.441572 -7.149807 1.896931 -1.253225 0.54642373 5.8446927 2.0551565 1.4948093 -0.8707849 -3.946694 0.5071726 4.8880124 0.32309288 0.09572139 -0.9835842 -2.930259 -4.268222 0.5586678 3.9291027 -0.6162068 -0.59064543 3.4505205 -2.2199886 5.633055 2.2933855 -1.0244321 3.5684578 2.4240518 0.29369602 5.632551 -0.8516001 -3.4765494 -2.281921 1.0787104 -0.74930423 1.7064252 0.104240835 -6.1788983 0.47266212 -5.5014486 1.39352 2.9153562 0.03427919 -0.9483951 -1.0121024 1.3414264 6.167495 -0.53656375 -1.8355166 -0.32779053 -1.5148314 -0.4323158 -2.734789 -0.97393763 -0.81409776 1.0427089 -2.3365746 -2.3350484 -0.5558097 0.80803823 -2.581569 1.1400287 2.605939 -3.2875838 1.5705996 3.545546 4.283928 0.5056966 -0.25259024 -2.7210243 -0.6850718 4.303376 -2.2721825 1.3182896 -5.0595455 0.8358121 -3.8616061 -3.282721 -0.9071547 -4.370995 0.6285281 0.57891834 1.5924329 2.2466083 0.13527672 0.7717353 0.14055833 3.9434235 7.436712 2.817288 -2.0005255 2.8582687 2.667814 -1.79257 -0.8209798 -5.394071 -0.8808818 -2.465858 1.7388793 1.5411259 -0.7828964 3.2769542 -0.506675 1.4799465 0.7194761 4.9870124 1.1280456 2.2217684 -1.8043365 0.94030654 -2.550665 0.75264627 0.79574937 2.9547384 3.4712865	(3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoate(2-) is dicarboxylate anion of (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid. It is a dicarboxylic acid dianion and an oxo carboxylic acid anion. It is a conjugate base of a (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid.
131708336	14.808929 23.341122 4.9016795 -9.887323 2.5125194 -28.167118 -7.981593 14.876637 7.6910014 21.03534 21.917429 -18.5329 -4.156576 16.392172 6.601407 -9.09165 14.298677 -4.3778825 -36.573566 17.393341 -28.265757 -24.52995 -27.021704 -15.750792 -25.950136 10.044489 6.2007866 31.134693 -8.158451 -19.974342 0.19328453 1.3852698 0.14953688 20.531448 28.935333 6.0036907 2.2587547 21.08854 -5.5193124 5.2426796 -19.30765 1.1985976 7.159248 -7.333981 -17.781075 -1.2077508 11.925735 -1.9933002 -6.176244 11.950198 26.10347 -5.5075893 17.908443 7.4392757 20.687016 1.2630727 4.310194 5.020148 -10.617037 -11.343354 12.355057 -18.27561 6.4069033 21.806417 -7.263644 -3.3298802 10.36714 5.7769494 8.066315 -2.6461153 -5.5382724 10.378669 -23.70848 6.1640286 2.2578206 -4.0123997 -20.313175 14.896165 9.259234 8.977788 -11.314485 -12.304133 -2.974611 13.95927 5.274309 -10.353929 17.967754 4.016348 26.243864 -12.635183 0.785994 -3.187336 1.9016662 5.3849225 -10.96502 5.989954 12.736743 -0.92801523 1.1700186 1.3994706 10.41067 -0.048174247 -18.535025 -0.16876563 3.8811963 1.010864 -8.187804 -9.56528 0.7785648 28.923563 -26.327436 -2.4026117 -4.233176 -1.6851437 21.987648 -6.1296606 -3.2891583 -1.0932482 19.095924 19.281477 21.392681 0.071684435 -28.121843 -2.6383898 17.345047 -31.60906 36.524307 18.568665 -7.2898755 26.827644 15.5683365 1.9527348 -25.711166 19.240028 29.877245 3.4293716 14.249571 3.4109507 32.399155 20.865236 -6.3194747 -4.8365746 5.6252713 20.661467 24.794373 -24.071129 -9.921452 31.018667 -25.615639 3.2038767 10.435089 0.15369758 -26.577251 3.4586244 0.42039728 1.4473383 22.596766 23.30347 26.775764 -12.942801 -19.776102 3.723223 -26.284473 -14.492639 -3.825036 -15.144208 33.876667 12.207111 -21.812012 -4.34926 4.237624 14.327742 11.8844795 -5.797861 -1.6450719 -10.225547 21.524109 18.575289 -0.9665558 -3.4949064 -1.0435257 6.259136 -12.336674 -2.5770538 16.139465 0.7398348 -2.1453633 -4.9194765 6.636396 3.1987534 21.346878 18.98792 7.1687984 -10.348374 -5.453727 7.32898 7.992413 -2.7622852 -0.49938542 2.074786 -4.2464147 -8.388558 17.195465 23.85555 7.9019456 10.148719 5.494584 -2.677904 14.534135 19.139055 2.8403516 -0.05838862 -6.987526 -1.6395497 0.26649776 14.021113 -2.0863702 2.4950955 10.6536255 0.56745887 3.2429554 -15.124247 -12.115853 6.9692307 -13.167997 -18.014412 -8.391229 0.49680722 0.106019706 4.8386865 -3.0253606 10.1712055 -1.0596089 -5.8480124 4.3797803 5.2914085 21.714666 -3.6007557 -0.9175188 -12.098318 1.4493871 -1.635368 -4.921488 -4.861602 6.9652205 -1.3890148 1.3426554 -0.7608226 -5.6138177 -6.9667134 16.7495 8.036959 4.3633876 3.7063599 -3.0086234 17.182276 9.850703 -22.59674 -4.201417 -0.9267211 -6.9773855 -5.2350783 -6.857417 -2.8020449 2.0212486 -7.274758 6.7959633 1.1467689 15.331235 -6.77203 -2.7822833 4.4230757 10.199316 4.0622025 30.749607 2.8943381 -1.568315 -16.393307 -2.305888 -3.5353315 -4.921605 -11.052844 -7.276937 0.73751247 13.225195 -17.212671 -13.183561 -10.465832 17.228582 -1.4820191 18.199642 -1.2271938 25.916258 -6.8036413 0.017111555 -27.321455 -2.7040584 6.2311473 7.449834 12.096758	3alpha-hydroxy bile acid CoA thioester(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of any 3alpha-hydroxy bile acid; major species at pH 7.3.
150629	0.146381 7.1452527 0.18741706 -0.12805015 -1.2431068 -6.365055 -0.77694386 3.4526951 -0.7877216 3.2825665 4.788262 -4.0672927 -0.5359067 3.2803671 0.51863086 -0.63304543 1.2551765 0.2797328 -8.734612 3.8794148 -4.706272 -4.6762576 -3.899953 -2.6173935 -4.551092 2.2299185 0.92196804 3.907122 -1.991544 -4.0161 -0.61071426 -1.4087887 -0.8983138 3.3283346 5.749586 3.9514215 0.31598467 4.00242 -2.1317632 0.44396016 -2.4538705 -0.6050105 -1.804802 -2.3012133 -4.771803 1.9620547 2.1367877 0.74813366 -1.5182136 2.53197 5.0078764 0.5945664 3.0283346 2.171534 4.0302877 -0.80924153 0.07115172 0.8320484 -2.830696 -3.1004546 0.4993198 -4.1912494 3.9049146 5.7590275 -1.4586189 0.6185676 2.1468306 0.08548546 1.7840161 -0.5863906 1.2934214 3.6247115 -4.3269234 2.069464 -0.6863857 1.4281486 -3.7557847 2.8851466 0.85363805 2.0443127 -1.9448656 -2.6261287 0.63233423 1.3242991 0.009282559 -2.3769774 4.111921 1.706417 4.772796 -1.3587939 -0.7259986 -1.080824 2.0803075 -0.29252082 -0.48212314 2.6787527 2.8176596 -0.76295257 0.7717825 -0.18021111 4.084323 1.836667 -4.1942716 -3.0797155 -1.1335796 -2.5678165 -1.1638837 2.0759468 1.7044438 2.4909956 -3.4015422 -3.3563423 -3.9781725 -0.8217308 2.6336055 -0.5849769 -2.5828693 1.0273392 2.3149948 3.1500933 3.4483263 2.1962824 -6.271749 0.5018372 1.8085244 -3.679196 5.4104276 5.827957 -2.44845 3.1560369 3.5317419 1.8876135 -4.048346 2.966651 5.953236 -1.9129448 2.1072237 -0.2391985 7.5216613 1.7980118 -0.7987483 -0.681371 -0.0681975 3.60324 6.049008 -5.55585 -0.48443136 5.245707 -3.8725033 1.1822475 2.8722377 0.22528644 -7.503583 0.38779274 0.2737759 2.0135825 4.365485 4.9093437 6.377292 -2.3004198 -4.058057 2.023381 -3.2439706 -2.212158 2.1856954 -0.9433391 5.8889284 0.63669354 -2.3523238 1.3965086 1.560163 5.7810707 2.2275462 -2.1889694 -2.300821 -0.07772775 7.3855195 3.5964148 -0.10289276 -3.1015975 -1.3713952 -0.8949302 -4.0024824 1.0421871 3.5667682 0.13594039 1.3852274 -1.0070231 2.2794785 0.6321004 2.4146478 4.9272137 1.8515769 -2.26502 0.75153047 3.3110533 2.5357194 0.956922 -1.9691964 -0.8490901 -2.6960983 -0.13817787 4.223316 1.532845 3.5918317 1.0873235 -1.046061 0.27556127 2.3567955 1.9831288 2.6734662 -0.0269368 0.5951593 -0.673599 -0.6336369 0.9661963 -0.9471482 1.5866017 5.3163576 -1.908835 -2.7528985 0.29504192 -0.30021173 3.1188984 -3.725362 -1.282435 -3.078909 1.4460603 -2.750567 1.7408646 0.6519613 1.7993709 -1.5441096 0.49611127 1.1685765 -2.8202116 3.349006 -1.8715322 -3.3610392 -2.802777 -0.49325907 -0.13642137 0.84939903 -2.5429757 5.0598507 0.742211 -3.4932208 -1.1975381 0.15490893 1.988592 3.196682 1.3418372 0.87806255 2.9372373 0.44283134 -1.0361183 1.460447 -4.041772 -1.8999404 1.6642642 1.238445 -2.1994638 -0.31912208 -1.8250463 1.2319288 0.25458395 3.7212727 -1.2431338 3.0454807 -2.8781207 0.35846797 0.9768925 -1.1377339 -3.316733 5.0907216 5.9195185 -1.2371331 -4.786915 1.5756961 0.31106594 -0.07794663 -0.39012498 -2.3033319 0.69638515 4.858655 -2.1688306 -0.17690672 -0.32154378 4.1520624 1.159051 2.0664673 -2.6215353 4.0260086 -3.868599 -0.40055636 -2.1228414 -3.1813996 1.6999627 2.8313453 2.544815	2-deoxy-D-ribose 5-phosphate is the 5-O-phosphono derivative of 2-deoxy-D-ribose. It has a role as a metabolite. It derives from a D-ribose. It is a conjugate acid of a 2-deoxy-D-ribose 5-phosphate(2-).
54678872	-1.1669427 1.3610111 -2.508673 -5.2533827 -2.0002725 -6.097186 -1.7016608 4.101986 -1.6709846 2.0948212 3.319346 -10.594761 -0.59677184 2.6884675 -1.6202792 -3.5713851 1.1368431 2.6338696 -9.803911 0.50542045 -5.130576 -4.592253 -2.1074827 -8.7421665 -1.3535537 2.6211686 0.5477386 9.529563 -4.9290667 -5.449635 1.2880938 -5.190895 -0.69923973 6.1595564 6.3695126 4.756403 -3.8093133 7.3844013 -3.7207246 4.9903226 -1.0618782 -4.41352 -0.8499293 -4.3010874 -8.870069 -1.9481422 0.24761423 1.8641845 1.4337168 6.4844074 6.2986298 1.1094722 4.433273 4.9503784 1.3169049 -3.950368 -0.5584641 -2.6059403 -0.94972396 -3.2996554 -2.012626 -8.134704 0.37768692 9.603845 1.2641426 0.43691248 2.8349051 3.3807278 0.9400302 1.0909775 0.15898272 -0.28759596 -5.7311153 2.5792587 -1.8478401 -3.449202 -3.7578106 6.865059 4.195986 6.355675 -4.7669444 -1.6581246 -1.4575737 7.2929564 2.1057768 -1.7563134 3.1442323 0.55454516 11.754629 -6.694656 -0.80166304 3.4647954 3.7556489 -0.8004228 -1.6716857 2.9235637 0.7657659 1.506411 1.6381221 5.069635 3.1487637 -0.13001025 -6.662915 0.3913833 -3.0072188 3.6057947 0.77004826 0.22487974 -0.32370365 6.56674 -3.6423028 1.5241659 -7.7688327 -2.6336913 3.6134558 -1.6710752 0.8648775 3.1189585 4.545689 9.237306 6.4701757 2.3824942 -5.318529 1.0606315 2.5899858 -10.838221 8.811185 8.41908 -0.14899349 4.860923 10.763075 -5.5301604 -6.597977 3.563817 7.6845565 -1.4581349 3.832315 3.5701697 10.77572 2.9898257 -6.0438857 -0.55167663 -1.8643087 4.0938573 9.554255 -10.223692 -5.5194435 8.440797 -7.2725105 -0.6037597 3.4903574 -2.5188687 -11.073979 3.6498203 -3.7300322 -0.7767433 5.8697 7.091808 8.833655 -2.543767 -7.250875 2.7535203 -5.806176 -6.2127748 5.061974 -2.1785395 8.6856365 8.380931 -5.1716585 0.9255934 1.7215865 8.3444 1.8660582 1.2037095 -2.9544408 -3.2497811 8.709222 6.2938285 -10.333232 -8.139424 2.7684348 0.045321323 -5.1375537 -1.1889334 5.6876173 0.48786467 -3.7743194 4.9596286 3.2108521 7.738984 3.649098 8.6477585 -0.8346486 -1.056895 -1.3076053 -0.08642924 1.9655212 4.1279855 3.3526416 2.7729075 -3.821019 -3.5988739 2.3902733 4.774886 0.91742736 -3.54277 2.809271 -1.8026075 1.814326 0.5359281 -1.1506171 -0.30661425 2.7766569 -4.6648 0.47704673 0.38595802 -3.2974842 0.18149957 2.9408805 -2.1422482 -1.3837811 -0.23295173 -4.626555 2.2724795 -14.391671 0.7485384 -2.2809362 -1.2804883 -5.315447 3.8454604 2.2178714 3.4795172 -4.0315747 -3.461458 1.1902676 -0.22185148 6.6202507 -0.4859456 -2.5147767 -0.6218929 -3.1075065 -3.3557806 -0.32321736 -0.758736 2.276732 0.92643374 2.6067202 -0.8288596 -3.8352354 2.221799 6.912378 1.5696325 -1.2779615 2.6075277 -1.3379948 -1.267319 4.5641794 -5.586339 -2.6745265 -2.8027892 1.0729539 -6.2662463 -3.2631783 -2.154201 1.4575998 1.6586621 1.4369997 -2.1407967 5.321423 -0.76944864 -1.0580693 -6.841319 0.4299772 5.8355865 3.1592054 5.138702 -1.2162634 0.03518167 2.2417445 -4.884425 -9.516498 -0.38041294 -3.8502607 1.0479776 7.0637016 0.51508063 -0.29144886 0.6595404 6.8555584 4.0649676 5.7782702 1.1433817 7.505494 -2.6637332 0.9320164 -8.857815 4.349492 -0.3579587 2.3677533 5.557199	Melophlin Q is a pyrrolidinone that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-13-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol, a lactam and a member of pyrrolidin-2-ones.
72190299	3.3845081 5.4503107 2.286882 -12.157311 3.4733648 -7.874955 -3.8323696 10.061119 -9.366965 4.745961 7.9711385 -15.209324 1.9352658 -6.224282 -3.8348172 -7.60672 -2.7339184 9.041322 -13.511528 -1.451819 -9.01709 -5.4425793 1.4427646 -21.930262 -2.9286988 12.619046 0.6735216 13.311184 -10.234413 -9.116902 1.2588003 -8.077778 -1.0339872 10.15744 9.96853 9.657408 -9.000295 23.08467 -3.1741314 13.449105 -5.1155443 -14.721342 -0.70478296 -4.302161 -17.903502 -0.84051645 -5.0707703 5.894719 -1.2118027 11.256162 11.103275 6.286357 8.708875 9.865201 7.8180294 -11.974751 3.2850776 -3.3924894 1.151443 -4.5655622 -3.7477784 -18.512384 2.2925959 20.904222 9.892382 1.6467304 -1.5503473 -2.2700171 6.1994505 -2.8714828 -0.4247783 -2.5194545 -7.8315983 10.621504 -3.8813517 -0.041842267 -1.223347 9.372906 2.0099564 2.3948262 -11.581176 -3.6851203 0.39180115 11.421855 4.163548 -0.8751075 5.728504 5.737514 19.217712 -9.664101 4.689025 11.564673 9.225958 -1.4888887 1.6360923 -2.0997424 2.6637185 -1.3936082 8.953831 12.15299 8.721552 8.046358 -8.580189 -1.6850123 -15.4379225 9.448416 2.6484687 2.3165083 5.117037 16.038084 -7.4633126 9.874973 -13.229066 -2.621575 1.2764335 -1.3839122 -1.3893223 6.704786 9.854137 15.400033 18.379774 6.6839314 -11.602638 -1.6865796 5.3247614 -22.82925 11.739176 17.687405 2.5806375 9.231229 19.500576 -11.522594 -6.909261 7.1749344 11.037706 -4.354094 7.5429916 5.999325 22.806866 -1.5066328 -11.920628 2.0540948 0.4423952 8.403839 17.731396 -24.83429 -8.892437 17.124903 -12.81527 3.3297482 5.1301064 -0.4458946 -11.310315 4.982125 -8.897092 5.858647 10.772997 17.311953 24.158014 -0.65093863 -17.06685 3.4029536 -9.551367 -12.713169 11.550626 1.208028 10.510306 15.5792465 -8.288576 12.165553 7.143288 14.3356 -3.1174994 2.5540366 -4.408267 -1.8602145 22.75428 8.788971 -21.542406 -22.758394 3.5238528 1.5679445 -8.211108 3.305735 12.491315 8.443027 -4.740723 1.6348861 9.303161 15.606628 4.5589514 21.739923 -5.003704 -1.2571461 -2.0478697 1.7374542 2.28554 12.179215 8.862445 2.4721224 -12.813999 -1.4914339 5.689655 6.8457594 2.611214 -13.360455 2.3628213 1.0987365 0.58133674 2.5119803 -7.6574903 -1.2044775 8.729007 -15.893399 1.3727274 -2.0786667 -13.085238 -3.7437165 15.291282 -5.8705215 -6.2434216 10.283204 -9.849012 8.563356 -30.692562 4.2666044 -8.45384 1.7006001 -12.020917 12.477198 0.51785463 3.282248 -10.6665 -8.967411 2.0095177 2.0238285 19.857944 0.9599359 -7.2136183 2.7448452 -1.862931 -4.9947867 5.1390986 -3.4278486 5.0949388 4.202787 5.149329 -4.5830903 -7.7980866 11.313613 10.620532 -2.4190106 -3.4621558 3.1573327 2.2131214 -4.354797 10.847722 -11.968881 -11.283248 -7.3767047 2.7961547 -10.123378 -0.5131878 -6.9654245 9.840196 0.23134351 0.7517735 -11.667605 12.652643 -5.615999 -9.283001 -7.004583 3.9215062 5.320343 1.3502951 17.743378 -7.7339983 -7.4774156 11.140618 -7.7295175 -9.846745 -1.8586335 -4.119709 -4.706481 13.676049 6.997206 2.8283703 -2.7114117 10.373321 8.215128 14.743607 4.3251543 9.992946 -0.6088004 5.321749 -14.177023 10.28477 -1.2576262 7.6103535 9.78826	9-(octadecanoyloxy)octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an octadecanoic acid and a 9-hydroxyoctadecanoic acid. It is a conjugate acid of a 9-(octadecanoyloxy)octadecanoate.
2826726	2.3394578 16.361094 -0.37444904 -2.855604 5.814472 -19.159897 -6.4308157 11.288107 7.375457 6.5350523 8.720507 -10.818447 -2.8217814 12.120963 6.7865453 -3.468135 5.1194015 -1.5217041 -24.349634 11.032235 -11.183163 -9.785464 -14.355799 -6.270491 -9.772933 -0.7999037 -2.4702218 9.955731 -1.0451571 -10.6081915 1.7762018 1.981925 4.009233 6.4418316 13.275705 3.0885515 3.6617267 10.76899 3.267442 -4.735439 -9.367545 5.9487777 -2.9057744 -5.47819 -9.600178 -1.8559266 6.4065113 -0.25876576 0.13154133 7.4029665 13.982813 -3.4644275 7.39824 7.1447763 9.188059 -4.496238 -2.4901514 -3.5021996 -9.526745 -6.5624213 2.203182 -4.301412 5.7634735 7.8792305 -6.4159784 2.8024697 1.2188851 1.5026436 2.5566602 3.8227954 -0.17556901 3.8578353 -13.334567 4.9723153 -1.581443 2.2732713 -14.106204 10.761726 5.0687895 8.306942 -2.123928 -6.3537955 1.3740075 5.8390236 -2.8548825 -1.9526653 9.259498 0.71975905 10.600815 -7.685028 -4.202877 -6.1606455 3.240033 0.6846795 -3.492953 -0.8663354 8.860822 -2.5500803 -0.52048177 -2.0513086 3.5178087 1.3296043 -12.101221 -1.4837441 4.489631 -1.7187616 4.3615108 -4.867777 4.28229 10.377436 -9.141521 -2.9712389 -5.0738034 -3.2306979 14.543594 -4.53975 1.1385337 2.927843 11.11946 8.365958 10.736143 -1.8725258 -19.859211 -0.43947703 11.622094 -13.523828 21.184532 8.546417 -2.744035 10.606427 6.2577457 3.6788535 -14.464323 14.669977 20.776955 3.3016634 4.4966345 -5.336017 13.565901 14.427932 1.2497017 -3.349243 1.6087217 8.298988 19.018242 -11.527856 -4.699707 17.245117 -17.109219 3.0240374 15.195365 -1.0690309 -21.130825 1.7394397 -3.2356102 3.5238132 14.945404 10.365813 13.135111 -9.660515 -6.895484 -1.5171291 -17.169119 -3.4766028 5.419503 -9.5984125 26.382471 7.4850535 -8.788151 -4.965899 4.8782673 1.9216452 13.913117 -5.679204 2.8092666 -3.9283974 10.572893 2.1176589 2.2279017 2.1108906 0.23555914 -1.2478961 -3.6916385 -4.2792783 10.5134535 -1.4936445 -2.6771693 -2.8656027 -1.2609538 -5.101588 13.953956 1.4652811 1.1379017 -2.5477948 -5.2935104 2.2171333 1.050555 -5.22265 -3.4283834 -1.6495225 -2.0856664 -9.497246 8.71039 11.736485 4.2542176 4.442175 1.9518554 -4.507328 10.451378 10.993075 1.869639 5.7969046 -0.6672752 7.037321 0.6101521 9.188583 -0.037215162 7.368702 4.940429 -4.0713024 -1.7554886 -16.027214 -7.5441 2.6326716 -8.661382 -7.69105 -0.08539574 -3.2209206 4.84608 -5.0241213 -0.5669136 11.116852 -0.6011516 -0.79147166 -3.4437773 1.5734239 8.13984 -2.4008892 -2.5292778 -3.791595 1.3875395 -5.1336684 -4.135984 -1.1345196 6.2712607 -2.9470215 0.98732907 -5.521985 -2.625462 -2.3343253 6.088889 7.0218678 6.0908794 -1.122441 -1.7306956 7.8023 -0.7967426 -16.132055 -3.1806371 -3.620567 -5.226518 -4.0031137 -3.07947 2.1328204 -0.81229734 -4.2918234 1.2128447 3.1930115 1.5697135 1.6309555 3.0833368 3.8607614 7.871414 -0.8419172 18.300419 -0.11413576 2.9008095 -6.4266577 -0.20120257 3.5744984 0.4792089 -9.889638 -4.80752 3.6325324 5.5770717 -11.094472 2.9106197 -7.1206617 4.194827 -6.285372 6.380837 -3.095295 10.476401 -5.7908893 2.2862403 -9.468669 -3.3012173 3.4433799 0.9739853 5.9731145	3'-O-(N-methylanthraniloyl)adenosine 5'-diphosphate is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position 3' by an N-methylanthraniloyl group. It derives from a N-methylanthranilic acid and an ADP.
25137938	3.5973 2.6255713 -2.7943063 -1.6520653 -3.9314592 -0.73506963 -1.9682965 0.0032604635 2.4355395 3.7004938 4.524335 -3.3972623 -1.3728442 7.946852 1.1114291 -0.38893282 8.513519 -0.5980661 -6.3044443 2.361209 -1.1264721 -7.319564 -3.9689934 0.92595917 -3.3556721 0.40237626 0.3239133 8.543668 -1.0540485 -4.370145 0.98045933 0.7221136 -1.0671878 3.9734805 5.8748174 0.73716986 -0.8367114 3.1125767 -3.2981846 -1.2994833 -1.8661952 3.2351506 6.8943195 -4.2320914 -0.8136096 -1.7347908 1.1340835 -1.6140218 0.03782542 2.6027572 3.5433044 -3.642893 2.2855518 0.7128662 0.07574016 5.3880095 -0.6303577 2.4805725 -1.5439686 0.19933149 3.8411012 -1.7334149 -2.7670193 6.575925 -2.64303 -2.2757049 1.6149343 4.761964 -0.15504253 -1.3615358 -2.4559684 0.516704 -4.5592475 -1.3087981 3.2586203 -2.6692495 -1.2039881 6.006796 4.1461196 4.7257757 -2.2078807 -0.9121231 0.022036016 5.3303237 0.83216745 -3.057226 1.154321 -4.568397 6.6128745 -4.183504 1.3600672 -0.13241401 -2.2672486 0.624639 -1.8292348 4.515611 -0.5526045 2.3732095 -2.759606 -1.5385748 0.49196064 -8.537243 -4.3456054 0.3930281 4.032813 3.5611167 -3.5710833 -6.289857 -2.7208626 4.65374 -4.8904347 2.4139664 1.0155885 -2.3152044 5.233593 -3.607073 0.90207183 -1.6678103 2.6288137 5.366724 1.3393631 2.0204725 -1.3827381 -1.301773 5.352334 -6.9190784 6.243216 0.693799 -1.8723413 5.5795646 2.3074906 0.18152279 -6.400514 0.9831808 6.9399223 2.072152 2.6673741 2.7816627 4.732944 7.1978793 -3.3189769 -1.0611032 -1.8671811 2.6399107 0.24587953 -3.3708854 -5.2483263 2.8181539 -2.5084536 -0.79646206 -2.34895 -1.1375083 -6.5522594 1.5402092 1.7052959 -2.5083754 2.7208502 2.1507092 2.1180966 -4.019782 -2.5990567 1.9733995 -3.1413121 -1.9881148 -4.7376504 -0.49514425 5.614863 2.8724692 -4.249941 -2.9870827 -0.0076692104 3.9311326 0.51117265 0.38024455 -2.4579504 -2.1979425 -1.0396907 4.412973 -0.70397234 1.9775871 -1.0559818 2.0597763 -5.2187614 -0.76167524 1.6244866 -1.103461 -5.0844145 3.0048792 1.137111 1.0966765 3.8835669 3.590795 1.8796086 -3.3556352 2.092533 -0.50062275 3.5709083 -1.4884415 0.9041709 1.658968 1.7779515 -0.3741441 2.0611396 4.754587 1.2368015 3.4185977 2.304884 -1.2885637 2.4695954 2.6553626 0.44550517 1.2582227 -1.5330625 -3.4977064 2.338618 0.41101864 1.4269726 -1.573899 -1.75805 1.5671439 2.3732064 -3.8237715 -1.8834696 -0.13556954 -1.3963948 -4.1192613 0.71389043 -0.1957832 1.0193527 1.6384387 0.62642384 1.9132447 2.7534182 -3.3666794 0.40028468 1.5462842 0.8491032 -0.6364904 -0.62436384 -6.3061543 -2.1209695 -0.8267381 -4.0656824 1.279933 -3.497804 -1.9685457 0.6524884 3.6887867 -1.3176417 -3.8347604 1.3218473 1.3249562 -1.4440215 0.49822468 -0.78546375 2.953106 3.8561954 -1.8873684 1.8529252 -0.7874186 -4.2137933 -0.3762442 -4.3872433 0.540383 -4.41108 -1.08801 1.199697 -0.9833992 2.0581899 -0.84546125 1.200444 -1.2943301 -1.2413074 5.89221 2.8118653 -2.3329172 -0.24148175 1.6991522 -1.7287925 -3.9519894 -8.37812 -2.8126786 -1.6118605 2.333692 0.087066956 -3.9623125 -5.429649 0.6143744 7.149493 2.249501 1.6238415 -1.3911564 8.047274 1.5951116 -3.074871 -7.491187 2.1215348 -1.3141103 0.0616183 4.3714957	Albaflavenone is a carbotricyclic compound that is (+)-epi-isozizaene in which the hydrogens at position 5 have been replaced by an oxo group. It has a role as a bacterial metabolite. It is a sesquiterpenoid, a carbocyclic antibiotic, a carbotricyclic compound, an enone and a cyclic terpene ketone. It derives from a hydride of a (+)-epi-isozizaene.
7272538	1.1536443 2.6790366 -2.399445 -0.34095877 -0.82285935 -3.161003 -1.1758763 -0.33343017 -0.71566194 1.6879623 -0.5446723 -1.1135722 0.092119604 -0.21875244 -0.35611126 -0.6548811 0.9083531 0.6879621 -1.9784892 2.2797723 -0.6135142 -1.4737201 -1.3252604 -1.2859446 -1.5002537 0.9284842 -1.1223097 -0.44180945 -0.43794715 -1.4710804 0.20368983 1.5867273 1.2489634 3.939544 2.77081 0.7992339 -2.055853 0.20134601 0.81637406 0.45077097 -1.4731501 1.61128 0.80851173 0.98917776 -1.3102897 0.68680537 0.70070225 -0.31352052 -0.7879373 -0.40411845 0.36844122 -0.11796415 0.9509464 1.0132608 -0.030763112 1.7809415 0.8468579 0.31252947 -0.90870744 -1.6726366 0.9679868 -1.2094119 0.4610226 2.382031 -3.1254487 0.05429734 0.5737961 2.3421805 -1.5496341 0.3227961 0.219264 3.1489506 -4.015878 -3.2071133 -0.24634546 -2.6305182 -2.950465 1.4617301 2.63461 2.575049 -0.19301608 -2.3471808 -0.10509441 3.2895145 1.5129454 -0.15663096 0.3147804 1.0667243 2.3747098 -1.6146735 -1.8666706 -1.3053457 -1.9418445 1.7413561 -2.0169117 1.3699794 -0.016583681 -1.1824743 -0.79041016 -0.91767 2.4786918 -4.2394595 -1.9982316 -0.93445504 2.6669478 -0.35531402 -0.95853853 -0.8285601 -0.9812616 1.9863913 -0.8739389 -0.6353367 -2.0024061 -1.5591046 3.1265144 -1.8644034 1.4685802 1.1875687 0.9253004 2.4186156 1.2280715 -1.8557462 -2.2916532 0.030670546 2.95669 -2.9585717 5.3863783 1.6917733 -1.2108481 1.6780413 0.97447544 0.58135045 -3.3455071 2.1501057 5.334619 -0.14458518 1.0264208 0.261288 2.962887 1.8141385 -0.8078909 -0.50418985 0.43881774 1.435901 3.0925546 -1.314955 -2.535344 3.8853106 -2.8703916 1.4193535 1.3534029 -0.2671852 -1.6800611 -0.13049266 -0.8710621 -0.92547864 3.6778798 0.7248216 1.9399415 -3.6590064 -1.6539843 -0.8608855 -3.2402189 0.4154937 -0.15679377 -2.399039 6.1529865 2.453118 0.24689348 -1.1627742 -1.0587528 0.07407902 3.0429688 0.035474822 0.6839944 -0.7481766 2.1549 2.6803625 -0.8380258 0.5423089 0.2824722 -1.3622568 -2.3491192 -1.5691113 2.1807804 -0.43229127 -0.5549847 0.10548392 0.8857953 -0.7232133 5.538929 0.80574715 1.6345465 -0.61943144 -1.3427124 0.5568904 1.8047338 0.22694439 0.29277706 -1.2330971 0.6051922 -1.7323873 1.25595 1.8646923 -0.47655675 0.75924724 1.3011332 -0.73897165 0.7224528 1.2526919 1.5538146 2.5479484 1.7682421 1.6959637 3.5920475 2.6434486 -0.7373234 -0.6260486 -0.45615593 -0.4219378 1.8836536 -3.6567886 -1.0402553 0.27484468 -2.9774752 -1.9670864 -0.12269021 -0.9325449 -1.001074 -0.51200026 0.0694434 1.6091677 0.14115228 -0.5896135 0.6909123 2.1637075 0.7362287 0.10326971 -0.019264437 -0.71354234 1.0792216 -2.2763324 -1.7965107 1.1998622 -1.5300329 -2.1525943 1.1520472 0.20450035 -0.48372802 -0.19643985 3.1880133 1.3726469 -1.4083419 1.4120138 0.3852605 2.2725909 2.956136 -2.7547266 0.85335445 -2.559089 -1.729487 -1.5503252 -2.4290636 1.2168903 -1.3485147 -1.5462248 1.5401475 1.6608846 2.451119 1.4857038 -1.4112108 2.3144476 1.4545511 1.8774272 2.2344196 -1.5042531 0.4231464 -0.5071406 -2.5452366 -0.95946074 -0.71928 -1.423373 1.32063 0.6515031 0.2525017 -2.8092449 0.25210083 1.0960222 0.9191574 -1.1039519 3.3503857 -3.4813643 2.0892198 -0.37647405 -0.7032907 -4.3760147 0.45251277 0.11058657 1.5237143 0.011894196	L-2-amino-Delta(2)-thiazoline-4-carboxylic acid is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has R configuration. It is an enantiomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid. It is a tautomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion.
6054	-0.85519814 2.738808 0.86368984 -2.0511773 0.87568456 -2.6193018 -3.2843232 1.4978387 -2.9819887 2.111736 1.589647 -2.1123314 -0.06219098 2.585962 1.5322671 -1.6799881 0.795697 0.50306064 -2.7998502 1.5330011 -2.51436 -0.4601428 -0.7392163 -3.4456682 0.061600097 0.033073872 -0.21772122 2.8191762 -1.1057267 -2.1487148 -1.1682073 -0.9025654 0.20484889 0.274237 0.4110069 1.9107001 1.1778674 1.6357585 -0.6633087 0.4047775 -2.0142126 0.032499112 2.13283 -1.222423 -2.3003352 -0.737779 2.967729 -0.70311594 -0.408159 1.7086661 2.309808 0.63692975 0.9311853 0.69083893 -1.89709 -1.1222678 -0.5434335 -2.2250667 -2.064167 -0.19822852 -0.69945914 -0.37706804 0.32106212 1.4540573 0.528327 1.2227025 -1.4554662 -0.80331165 -0.41328812 0.4676565 -0.5291674 1.5649027 -1.1551279 0.87305933 -0.7224636 -0.8955039 -0.6845702 3.1844425 0.841658 2.0152166 0.9369643 -1.0857638 0.91869366 -0.33351946 -1.2304744 -0.15608558 1.7466221 -1.2443937 3.2184649 -0.44143003 -0.14910801 -2.1620712 0.4807312 -0.23290533 0.43610847 -0.061568387 -0.8621974 0.43163997 -2.9020104 0.10822671 -0.90211886 -0.10158294 -1.9696295 -1.3459544 0.8687801 1.0514318 1.0962505 -1.1459965 1.3255246 0.44632497 -0.9704757 -2.22603 -2.7541595 -1.7629038 2.5027099 -2.2938242 2.068759 0.8952793 -0.10471919 2.707356 0.943021 0.45534664 -2.9979334 -0.14864014 3.215266 -3.2854862 1.3283904 2.550663 0.6277277 -0.03715819 3.005406 -0.0069950446 -2.8934152 0.9662343 2.6065938 1.5694644 -1.2070055 -2.1915452 1.5922431 1.6452193 -2.1878428 0.8789682 0.4536273 1.7100163 4.8943453 -3.3043835 -0.8669791 1.090679 -3.176188 2.1504476 5.0047894 -3.057931 -4.709252 0.80518836 -1.3625786 0.75130224 1.5003035 0.58276635 2.1384883 -3.1681135 -1.504838 -0.29249138 -1.7297989 -1.8647143 2.428215 -0.24518245 4.7503614 1.3085351 -1.0276889 -0.39466769 0.34003755 -0.08284578 2.640389 -0.07680747 1.0689303 -2.12838 2.9828331 0.22712746 -4.141655 -1.7717552 3.5249674 -0.27559924 -2.8767524 -0.28699535 2.105848 0.7471795 -2.0493238 1.221523 -1.0116324 -0.012229107 3.4075167 -0.022325043 -0.7572059 -0.91984844 -1.9518131 -0.072115555 1.280785 1.0479636 0.18307665 0.0013149753 -0.4816495 -4.095467 1.0255951 2.0355086 0.3525963 -0.2847642 0.27801245 -0.92040914 2.2983296 1.5200444 -0.30470818 2.9648397 0.8000059 -0.38275582 1.3340163 -0.117931694 -2.42077 1.1322069 0.6295012 -2.2371376 0.5972062 -3.1864662 -2.5659888 -0.25509828 -3.8768601 0.37221164 2.118922 -0.080643065 -0.01710293 -1.6534462 0.5589995 3.1316352 0.8413876 -0.49324745 -1.2127699 -0.28437895 -0.31207952 0.14541927 0.3636151 0.12896763 -0.17519766 -2.1745849 -1.0894519 -0.19204554 0.57561225 -0.98358417 1.1840305 -0.46296105 -2.2654257 1.4344263 1.3652786 2.6741912 1.4796748 -0.7342467 -0.9186755 -0.7725356 2.142768 -2.4863567 -0.8592924 -2.8227756 -0.80244035 -1.4408648 -2.6817098 1.041691 -1.6242477 -0.7652711 -0.044069946 0.19434619 1.0197741 1.9275439 0.21841401 -0.56290704 0.8095659 2.7259362 4.891345 -0.3957898 1.0002867 1.5446011 -0.015046269 -0.35884786 -2.6854827 -3.442094 -2.3767245 1.9794257 2.6831045 -1.2201637 2.45773 -0.5333936 2.7234695 0.33195874 1.0131756 0.9605331 2.6352248 -0.88259053 1.2119865 -2.1575568 0.54429376 0.013677448 0.55546093 2.569281	2-phenylethanol is a primary alcohol that is ethanol substituted by a phenyl group at position 2. It has a role as a fragrance, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Aspergillus metabolite and a plant growth retardant. It is a primary alcohol and a member of benzenes.
86289563	-0.6004943 3.4318986 1.157553 -5.207633 0.069317535 -6.438756 -2.983582 3.4303534 -4.070812 2.0741117 4.10953 -3.256035 0.8764489 -1.764535 -0.25676203 -3.5431356 -1.4802296 0.7162632 -3.8634467 2.1042666 -6.004421 -3.60831 -2.6782284 -5.5792456 0.5913925 1.5932955 1.7946022 2.4587243 -1.483187 -5.517645 -2.0538523 -4.545463 0.6657311 2.72179 0.97006005 3.2869906 1.2797607 3.1759374 0.81210655 4.6355834 -3.362395 -1.7337514 1.4141021 -1.3026937 -4.3034534 0.28736448 2.6732855 -0.23882928 -3.4671333 3.240182 7.01667 0.68781316 2.9802833 2.5147114 0.5201709 -1.5901486 1.1964666 -2.0789685 -3.359285 0.40504968 1.1555266 -0.42376047 1.5698669 1.5240481 -1.862381 3.6086242 0.77782357 -0.7568932 0.40689856 0.6813005 0.47962573 3.8980253 -3.7394037 0.28224856 -3.6645472 -0.3505568 -2.972982 0.7921102 0.5532552 4.9614162 -1.760495 -3.8569436 -0.5986089 1.6768706 0.19719937 -2.6881278 1.5559492 1.3298382 2.5797846 1.5967453 -0.564073 -1.3098799 -0.9915091 2.6741247 -1.1521721 1.6987853 0.21002318 -0.67503345 -5.047659 -0.21366185 -0.5579516 0.20061812 -3.3412943 -2.8104105 -0.5157107 -0.6327238 -0.47632867 -3.8508017 0.4192289 2.4269552 -2.9120877 -3.8247359 -3.7791004 0.16405752 3.309761 -2.0955825 2.914932 1.4107063 1.4724807 3.5282362 2.624833 -1.7087457 -3.4172673 -1.4651566 4.127309 -4.6068325 4.558396 6.2282095 0.703826 -0.10123556 5.8340135 0.063542835 -4.6952825 2.395776 2.8088207 1.106604 -1.8073127 -3.7005162 4.7080307 0.6081968 -0.5075601 -0.45947015 1.9029895 5.125456 7.4828644 -5.56531 0.027778048 2.4810538 -3.1573915 1.4327284 4.447085 -1.9672029 -7.262351 0.3420189 0.34595037 -0.8483958 3.6392899 0.56221634 2.8409579 -3.4201658 -4.3316426 0.5282669 -2.7347624 -3.7371702 2.7244911 -4.7652545 6.5731 2.6512067 -4.639385 0.17019923 -0.6086079 0.7104793 2.2832894 -0.7928852 2.8191457 -3.6268609 5.5359764 1.8821454 -5.3630466 -5.417 7.3624673 0.44937578 -3.9049876 1.9174322 2.8709152 1.0506073 -5.260343 2.093481 -0.501222 2.8692098 6.0519056 3.0861719 -0.73505235 -3.007084 -5.5236764 -0.6665106 1.8210554 2.3002973 0.7656096 -0.82888734 -2.9639091 -4.414341 1.7197435 3.0980918 -0.62284565 -0.690677 2.50683 0.08150878 3.56348 3.4053423 -0.82304484 3.0729148 0.05025276 0.3204551 3.5838797 0.37054986 -5.2643857 -0.12061315 1.4352808 -0.6910729 2.0505586 -0.16341975 -4.5140724 -0.5131898 -6.8947334 0.97294337 2.1349673 -0.38206756 -2.6905096 1.3061011 -0.8564111 5.2634044 -1.9650801 -2.614791 1.0714335 -0.30967087 0.9319527 -0.51384085 0.7606553 0.07837807 2.1324599 -0.9777339 -2.2520661 -1.4175376 0.5122972 -2.9320073 0.45708558 0.42467552 -4.6729937 3.2656713 3.6554773 4.2025547 1.9043701 0.82344484 -3.002349 -0.0022005215 4.747499 -4.1827207 1.5794932 -3.3635077 -0.04546599 -2.8344533 -1.2734063 1.0749397 -1.3437585 0.33030432 0.05610937 1.5223492 4.3262467 0.224594 -0.5455001 0.08202979 3.3972642 5.6040998 6.54422 -2.191961 1.6847124 2.4215171 -1.2747343 -1.2864094 -4.920912 -2.845371 -3.299656 2.000172 4.4485455 -0.36958542 1.8016638 -0.3721688 3.78562 -0.86970884 6.5736475 1.1439128 3.9422371 -2.495861 0.3504845 -4.315975 0.6722566 0.41033447 3.0849762 2.8291748	N(5)-phenyl-L-glutamine zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of N(5)-phenyl-L-glutamine; major species at pH 7.3. It is a tautomer of a N(5)-phenyl-L-glutamine.
23584318	2.3807242 3.5951333 -3.623316 -3.2200341 -4.0469694 -4.376273 -5.529718 4.284201 2.0682147 7.894712 5.4635186 -8.47061 -3.061837 13.174826 6.0625734 -0.09173718 13.884875 -0.2871825 -11.270055 3.3461008 -5.2594438 -13.416541 -8.650721 -2.8841653 -6.4088187 3.3850062 -3.0290475 18.121042 -0.9527211 -7.537386 1.9963872 -0.7669127 1.5440223 6.582697 9.274443 1.1274729 -1.7584258 6.3645635 -6.9666047 -2.4424314 -7.131699 2.3529701 12.878161 -7.394268 -1.5651562 -3.9656436 4.938581 -2.6292114 -2.2548866 5.695491 7.4918165 -7.809316 7.9253607 3.7907765 1.5898818 8.55656 -4.174752 4.4327126 -1.6797149 -1.5669069 7.5048394 -7.2665854 -4.7125487 11.770531 -2.2211635 -3.667751 3.6803575 2.3277824 1.9453589 -0.3786028 -4.069874 1.3677036 -7.033911 -0.52781796 3.3673735 -4.6999717 -1.559366 12.119229 8.77044 5.875207 -1.2810419 -2.691937 0.087261185 7.2390485 1.5098581 -6.1507854 4.125833 -6.1851296 14.7445755 -5.4616456 3.2805166 -2.8271694 -2.6514385 -1.4463595 -2.1696866 5.36802 0.30914634 2.0112092 -6.35345 -2.27159 1.8359145 -12.206796 -9.934594 -1.9146692 7.4866076 6.703507 -5.1297164 -9.195089 -1.5332463 10.510314 -8.533245 4.011235 0.20875943 -1.7133135 9.507112 -5.590277 1.1319523 -1.8190407 7.1433344 12.105172 4.2384815 2.1514065 -4.231536 -0.08938527 10.824922 -14.438347 10.427196 4.6268916 -4.327414 9.847595 3.963277 -0.57851857 -12.308996 2.1991556 13.458055 7.8941126 3.2500684 0.8928356 10.817421 10.101854 -7.2475076 0.31868994 -0.45836362 4.654665 2.9309423 -10.905194 -7.7729716 4.9189706 -10.050781 0.11350344 -2.2745275 -5.5682034 -12.059207 2.8385708 3.7651036 -1.4557 7.650043 4.278924 6.284736 -5.9892526 -4.513332 1.1234491 -4.4314594 -6.0910316 -7.2346735 -1.1091624 10.943651 3.7140434 -6.835637 -4.707842 3.0867815 6.305376 3.021205 -1.7287277 -2.3221452 -4.8599725 -0.919893 5.6010294 -4.143756 2.7823186 -0.9826411 3.8890016 -9.517662 -3.3262246 6.8781137 1.0163498 -9.070035 4.517412 1.7756977 2.121014 9.203359 3.3253837 2.2869244 -3.247729 0.25837553 -1.4399916 9.466841 -1.195892 1.902745 3.4946404 2.1393185 -3.5767934 7.2879815 10.02786 2.446107 2.585106 4.4779186 -1.4741296 3.5438728 6.8578362 -1.97964 4.8244305 -3.307524 -9.791375 6.9402328 0.30741853 -0.25025788 -1.2794139 0.6778322 1.3717785 8.158315 -6.9761353 -8.04473 -0.52334833 -2.6283445 -6.9355216 0.2368305 -0.29637852 4.3322215 2.0277395 1.4282093 3.2463498 6.021009 -5.179346 1.5822484 3.0429902 2.3384209 0.9742524 -2.417784 -9.579716 -2.4963057 -3.6088138 -8.937435 4.3496037 -5.2344494 -3.7714846 2.2956626 6.2158256 -5.693569 -4.543756 3.5208411 4.480791 1.6669031 2.5257447 -2.505643 6.884368 8.050423 -6.4215684 2.7047844 -4.715954 -7.736663 -2.159818 -5.7209983 1.1534438 -7.8354006 -4.2892113 1.542301 -0.6270025 4.4904394 -3.105668 1.1716695 -3.5582185 -1.7696228 15.241669 11.248424 -4.4012895 -2.099538 5.739311 -4.490006 -5.6546216 -15.939361 -5.1600575 -4.8442125 2.718868 1.9709983 -9.068249 -9.790867 -1.380437 12.060433 4.1542163 5.700342 -0.64382625 16.10629 1.6472313 -2.7419035 -14.713824 4.9834776 -1.7812543 5.7456303 9.506167	Callophycoic acid C is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6a and 7 and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid, an organobromine compound and a tertiary alcohol.
56927841	-4.040321 12.766042 2.2067118 -6.54103 0.38633108 -28.610489 -1.2925783 5.923842 9.644005 6.2774625 4.9817495 -15.708043 -8.646295 10.164906 2.8997016 -6.028066 5.3437314 -5.838584 -37.242393 14.434118 -13.58158 -21.250301 -15.535523 -16.52965 -12.259113 6.8023186 4.9236846 16.858387 -3.6075792 -14.239685 3.9628873 -7.797287 3.5076118 15.846617 26.811684 6.922876 -6.4969645 19.128973 -0.8135996 4.819916 -11.653094 -0.41161826 -1.8794771 -1.726652 -14.609013 -1.7478957 -1.1027293 10.535901 -2.5158677 27.411264 16.95743 -0.5126396 13.991863 7.9918084 17.806723 -6.6918435 -3.1107535 8.33731 -4.037481 -5.556794 2.932231 -14.477473 5.2297573 15.1238985 -6.1197386 2.3661234 7.3817368 7.087058 2.4768407 -11.5014715 3.0890934 6.698678 -18.052547 6.94631 -3.9773562 -7.0552063 -22.635397 19.364313 4.1971574 8.744461 -17.638687 -11.973943 -4.313331 11.703401 7.5699987 -6.712664 13.068099 5.192389 20.522936 -10.727155 -1.4165623 1.4918144 4.774403 5.1433573 -4.047289 -2.543018 8.853561 2.8758378 -0.3245389 1.7192442 12.055954 2.053592 -22.723106 -2.3401854 8.333619 6.7195816 -1.0372546 2.182195 3.035554 15.160834 -13.994502 4.3956923 -5.337059 -4.2303076 19.257645 -11.647488 -4.729991 10.024554 17.329607 18.82903 18.638737 4.62751 -19.743025 -5.4801526 13.529909 -32.815334 28.03299 20.705383 -12.972079 16.260935 11.909748 -0.20439097 -22.588085 22.884611 32.759796 0.119819656 8.742977 -1.7478113 30.492525 18.810762 -10.078803 -2.368063 6.384461 11.854209 35.056705 -20.795446 -12.405767 28.22486 -20.927237 -0.055642154 11.756099 2.9839292 -23.569948 7.91761 -1.5491303 5.381881 25.374243 18.03036 30.956606 -9.626079 -26.781755 2.8022108 -18.294224 -9.158124 12.01217 -5.9542475 38.181744 16.606108 -16.396616 1.5397918 8.303076 17.534698 10.699973 -3.2175963 -3.9334738 -2.2697906 25.985466 18.607082 -12.685828 -8.739763 -7.9549546 1.1383547 -15.259285 1.6251801 9.457785 -3.0688198 -1.4029138 -6.967469 7.7672453 5.443898 14.498593 13.895973 2.230527 3.7737653 -0.9038944 11.340756 6.3160877 4.5292788 5.4547143 3.3164577 -3.405034 -5.1183386 9.553036 18.57436 7.8828464 -4.614296 2.058924 -4.6458054 3.6920736 7.3004956 3.1751134 -1.7029874 -3.9634814 -6.3452525 -2.9029822 9.199589 -6.483318 0.327333 8.932274 -9.135491 -3.7703671 -1.561187 -8.5894785 12.129059 -20.556894 -9.156982 -14.158829 2.174976 -1.8902936 9.441672 0.19010782 6.0203524 -1.3558987 -0.2518853 -2.155478 -1.4084228 19.123905 -0.25646928 -17.290878 -8.960367 -4.1535854 -7.013037 -2.814315 -5.8940206 13.032707 5.148292 4.3085313 -9.588551 -8.597715 2.9112413 13.75899 6.6843567 -6.1195374 10.137825 5.1727505 8.532216 6.2689686 -22.472574 -11.946777 1.226331 -5.5330215 -10.39095 -1.140511 -1.5262291 2.4899633 -3.0287144 10.116657 2.7931807 16.713684 -4.854487 -0.39040548 -4.49786 0.7601609 4.914899 19.044218 23.121635 -1.5266435 -7.5399675 11.721366 3.1994855 -8.451822 -3.3210993 -0.5774686 1.6647145 18.272259 -7.3566866 -9.266833 -5.166871 19.920977 8.651942 11.114575 -6.3341627 27.924576 -6.9787025 4.4464126 -23.438448 -0.0023263693 -5.7099466 10.741801 9.412382	Tunicamycin D2 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 15-methylhexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
18854	0.24076161 2.654473 -0.6281625 -0.6582459 -0.9023372 -0.7238966 -3.033017 -1.2891619 -2.6542552 -0.98857516 4.0285473 -0.6258487 -0.157743 -2.0432324 -1.0713371 0.99016386 -0.5635485 -0.104600735 -4.8462415 2.4277306 -4.182984 -2.151636 -0.76997846 -1.2271279 -2.3273666 1.8270516 -1.8059492 2.8088493 2.4242668 -1.9218595 -1.9975376 -3.3535497 2.1883945 3.6666086 1.2908549 1.9826777 0.88348645 1.4163215 1.6357198 0.82480884 -2.6480727 -4.3880515 0.73335415 -2.490526 -0.9341206 -0.3511002 1.1132326 -3.4328246 -2.1058602 0.0364736 1.6139855 0.7451917 2.6386335 0.9041472 2.6589794 3.7452807 -1.2266518 -0.7538109 -2.4554474 -0.7020154 -0.47868964 -0.6020566 2.8459206 3.8665726 -0.16771926 1.9012563 2.5303092 0.70997435 0.5252737 0.8397757 -0.123903096 4.609875 0.06673552 -1.2584989 -1.2137741 0.29237276 2.552467 1.2701298 2.3280065 2.8572054 -0.5634787 0.19011119 0.93258905 1.1502514 0.5605001 -3.7671251 1.3149805 2.531865 5.017828 1.2449615 1.0299735 -0.8313103 -0.25836492 0.40867117 -2.7842412 3.723779 -2.330517 0.78112775 -1.5284498 0.9506464 4.3635497 0.56038046 -2.1347203 -2.2696745 -0.50943905 -0.41846448 -0.22180012 1.6770039 -1.7451559 3.194356 -0.1712339 -3.6792827 -0.69053787 -0.7216776 -1.1178241 0.6486232 -0.5842264 1.57274 -0.8751788 0.020149954 0.32074964 -2.386632 -2.7355945 -0.502763 -0.55789536 -1.7809341 2.1253395 2.1717134 0.6716883 0.0837788 3.1362157 -2.8579993 -3.5135264 4.82597 2.1083996 1.0391494 1.1911895 -0.17320195 3.0535064 -2.9348612 1.6087036 0.8463869 0.6833505 0.060433805 1.0508916 -5.117005 -1.4409363 3.753398 -0.3736145 -0.9230495 -0.70201993 -0.009519166 0.07402343 -0.1559289 1.1491857 0.8188489 3.7843843 0.09724724 -2.7054229 0.50774324 -0.5157423 -0.3384215 -2.103695 -1.6105753 -0.9415113 -2.8514316 5.7311797 1.5395154 -3.0939417 1.142818 -2.4430757 0.4576737 1.3938408 -1.6173264 1.1275488 -3.257391 2.416428 -1.686523 -2.2145188 -3.125525 1.6881765 1.868657 -1.9394307 -0.30546027 1.8223284 2.4909406 -3.0284276 2.4322753 1.0062749 1.4004791 3.089839 3.472749 -0.5039371 -1.1858819 -0.64151734 -0.3298703 2.7662432 -1.5293089 -0.29904217 -0.66795474 0.39226925 -1.442114 2.0594192 0.8583098 1.6982443 -0.9626812 -0.68447894 0.13929178 -0.2140989 -0.036267467 -2.345626 1.6005881 2.915313 -1.5571849 2.7941957 -0.5932048 -3.110433 -1.1393276 -0.18994594 2.7028694 2.6712213 -2.177991 -0.42133108 0.4432065 -2.418602 -0.26987064 -0.40379336 -4.420249 0.4773785 0.8659934 2.4773674 1.6377311 0.9624596 0.78507006 2.4160874 0.9529895 1.9664259 0.9459511 -2.3077366 2.8928013 -0.3052897 -1.0381372 -0.05930371 2.507092 -1.5737468 -2.241477 1.6576585 0.61318344 -4.897425 -1.4419686 0.7338918 1.013693 1.8365495 0.35679084 -1.0989062 -2.4716382 1.6328095 1.0950902 0.99950635 -0.3093833 1.5189148 1.8837208 1.5013709 0.18692671 0.42173007 -2.1310136 0.6113368 -1.597653 2.5958436 -0.8576422 -0.81645113 -1.5117611 0.3995868 0.3900286 5.4632053 -2.1786463 -0.1556966 0.794289 -2.2076192 -1.0341488 -2.2461677 -2.076486 -1.3307335 1.687656 1.8872192 1.9722841 -1.2775178 0.37352735 -0.9754474 -0.19176985 2.3162026 2.3916287 -0.16534305 -4.7525206 3.1757872 0.8344922 1.1422867 3.6651988 0.67632407 -0.4594281	1,2,3,4-tetrachlorobutane is a chloroalkane that is butane substituted by chloro groups at positions 1,2,3 and 4. It has a role as a human metabolite. It is a chloroalkane and a volatile organic compound.
10442150	1.4756105 3.7677531 -0.06403124 -3.0600572 -0.6223845 -3.8919978 -2.5068307 1.8282652 -3.3763561 1.9528044 3.9582317 -4.5435767 1.2758186 0.48330203 0.3453412 -1.3220458 1.2341316 0.67155915 -5.7951713 2.0378346 -2.73477 -3.078807 0.14064503 -5.8723855 -2.5048857 2.406879 2.143823 5.4003744 -3.1234484 -3.56311 -0.26885745 -1.8726802 -0.8908345 3.6903832 4.646565 3.6479366 -0.33404034 3.7664852 -0.9628585 3.0409741 -0.6417459 -1.8901539 -0.19861613 -0.6209118 -4.143333 0.8206271 -0.65647525 0.59424627 -0.6608908 2.461436 3.0901172 1.7644503 1.4372089 2.4482977 1.1996922 -1.3559686 0.29328725 1.0531839 0.37851602 -2.1419778 0.020054616 -4.3448358 1.5802343 4.9546523 0.47889382 0.65006995 1.0325528 0.0338566 1.5190243 -1.8851211 1.8917729 0.6937347 -3.5925126 0.9124858 -1.5281401 0.394603 -2.9679968 3.0427535 1.6769187 1.8399053 -3.0691578 -1.0185556 0.60491484 3.7899702 0.86858034 -2.2272031 -1.2515106 0.2324397 4.626055 -1.8211093 0.8740939 0.7080347 2.0517716 0.22297779 0.23637515 1.0101749 -0.25046045 -0.85031426 -0.30831346 1.4752604 2.5100265 0.36002842 -2.8355122 -1.7203313 -1.6971712 2.1659005 -1.5679857 1.3891124 0.49018237 3.19404 -2.4687788 -0.30101728 -4.634016 -2.2950609 0.87314856 -0.99807036 -2.146105 3.8111036 2.7032595 4.4274983 4.383542 0.97754455 -0.8806522 -0.3750483 1.9748998 -5.0693936 4.0249324 5.1421266 -2.4316034 1.8687488 3.7523491 -1.7156665 -3.3109186 1.5922796 3.4211602 -1.570847 0.87501055 0.20676047 6.5598307 0.719804 -1.0260279 0.6471912 0.17045017 2.7599468 4.1483274 -6.925148 -2.3247511 3.2853372 -2.0576925 0.6470237 -0.4445971 -0.97857475 -4.0218987 1.9794592 -0.27654433 0.13101263 1.5357034 3.966905 5.4570227 -1.382981 -4.294793 2.0144172 -0.23208879 -2.8171198 2.603844 -0.27065754 3.6872263 3.4383821 -1.995362 1.7306014 0.18044709 5.594418 -0.38412702 0.83353406 -1.7712778 0.4924411 5.7707157 2.9621708 -3.6016076 -4.781621 1.0279918 -0.66277736 -4.6032257 0.5922085 3.324761 1.776845 -2.2770965 -0.6685089 1.9724679 3.0581753 2.1024075 4.8093424 0.29116094 -0.94043213 1.0689439 1.9555811 3.0296936 1.0564939 2.1591938 0.20408444 -0.9187684 0.42199925 0.8165568 1.3250034 0.53722906 -1.8751634 0.9853028 -1.6923672 2.0546029 -0.13726652 -0.55899376 0.57045543 2.4589908 -3.1571863 1.5050213 -0.2554506 -1.6449053 -2.4197066 2.5632856 -1.6450336 -1.060227 2.7321563 -2.4088974 2.841282 -6.124311 1.640246 -3.3134437 1.6799812 -1.7578353 3.0748632 0.7828179 1.3283802 -1.0263464 -1.8764191 1.1682647 -1.6813519 2.9490683 -1.1431057 -3.7044668 -1.8980334 -1.3239403 -0.67977136 1.1088938 -1.2869709 2.1209245 1.0405811 -0.993284 -0.97760445 -2.679956 2.1054692 3.3516772 0.87290096 -0.6838993 2.029045 0.4047907 -2.3333566 3.9553638 -1.3608118 -2.2953188 -1.5056944 1.5957166 -2.085797 -1.7890086 -2.1498044 1.2528266 1.9828719 3.586686 -1.5535797 2.8771374 -1.692305 -0.60332984 -1.6185453 0.22958577 1.2481688 0.84268755 3.830871 -1.003933 -0.088339984 2.050886 -1.2414984 -3.466003 1.8428533 -0.04149683 1.0485866 2.795384 1.5109309 0.1103122 -0.8297456 2.6410267 2.2659645 3.0264893 0.26880383 2.6700194 -2.0021145 -0.2687519 -3.2116945 0.6654229 0.040461034 1.8757963 1.8037539	4-hydroxynon-2-enoic acid is a medium-chain fatty acid that is non-2-enoic acid substituted at position 4 by a hydroxy group. It is an olefinic fatty acid, a hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid.
6479523	-2.198275 5.1682124 -5.1476336 -3.6035595 -3.3857656 -9.625925 -3.8420713 2.0299833 -3.5785813 3.3770955 4.7591596 -6.7874036 -1.5262228 1.4491701 -1.818602 -2.764476 5.564763 0.86442673 -7.4023256 6.0655265 -6.6027527 -5.578175 -3.788283 -5.248387 -1.6947911 -0.61839837 2.1834846 5.0420675 -4.04765 -8.079934 -0.77598894 -2.4584038 3.1035018 9.108356 3.461809 5.7247224 -0.31461442 -0.3173958 -3.109703 4.863936 -4.930348 4.983861 4.7613935 -0.5528849 -7.2786136 -0.8207704 5.6362414 -0.99693614 -3.1300867 1.0166038 7.8506145 1.3313063 3.827264 3.2763326 -0.9852959 2.5186896 -0.12111046 -0.14226222 -4.362374 -2.1623323 4.6505976 -1.9458119 2.391689 5.556013 -7.622193 3.661757 3.743485 5.226856 -2.1617136 1.604297 -1.8755949 7.061478 -9.400771 -4.0129313 -1.9672915 -6.3553476 -6.32443 4.562899 6.934196 10.070395 -3.024212 -8.175599 -1.2153698 8.031362 2.4404662 -3.7939196 3.3962655 2.1810265 11.675643 -3.5851526 -3.6796768 -4.218394 -3.037324 8.422426 -5.67926 7.1683264 0.67955947 0.059715394 -7.7320013 -0.48042843 1.8035352 -7.544909 -8.422754 -3.1679864 7.404598 -1.9222612 -4.131859 -5.229739 -4.2248497 8.82178 -4.100605 -4.9670877 -6.868441 -2.8167782 7.3961205 -5.8497725 4.7647905 3.3392 2.4037397 7.019596 0.2762661 -3.6354678 -7.3820786 -1.8930441 11.127421 -9.804301 13.976608 7.0147686 1.3380733 6.3014417 7.0910163 2.3939614 -12.931579 10.014876 12.714612 -0.46464127 1.0767736 -1.8290491 7.4898796 6.3844357 -2.3249617 -2.9711788 1.4377804 6.11779 14.338551 -6.6008363 -5.8681636 10.439336 -5.835392 -1.3224123 6.1517234 -4.6049013 -9.898846 1.3930322 0.385926 -4.236688 9.198771 1.5958071 6.1205535 -9.729948 -8.056556 -1.867828 -13.990662 -1.9375272 -0.66847503 -7.6117673 20.885592 7.0499372 -8.046687 -6.9982405 -2.5166209 1.3448162 10.529167 0.47887802 1.0595852 -6.519642 7.7900233 10.131782 -7.86505 -0.66651607 5.3162637 0.16477439 -6.6982675 -0.2043124 4.868173 -1.610816 -5.2239656 4.7609806 0.8337844 0.3908475 13.712326 0.6475588 5.4119153 -4.8810835 -4.059502 -0.04622461 6.4646115 1.2758543 -0.739447 0.02122403 -1.2116814 -9.30219 2.9320173 8.847464 0.12731713 2.5693529 7.0843897 -2.3906994 5.1782455 4.9351783 6.354646 2.617497 2.2952387 3.8857243 7.4523034 3.9986818 -5.008214 -1.4712586 -1.9325861 -0.67134875 6.2053275 -7.0151777 -7.4631863 -3.8180008 -10.919116 -3.0170953 2.7026904 -0.96117 -5.8948317 2.0155911 0.9032745 6.2338023 -1.5159457 -1.8061633 -0.5880448 2.1637154 -0.6852319 -0.42678702 -0.45913944 -3.5096018 1.6048105 -5.985627 -5.949544 0.08616106 -2.1132317 -4.856708 3.7825348 1.892259 -6.95176 1.0256062 9.794785 8.236477 -0.8835981 -0.2464039 -6.6535873 5.0151587 7.7748785 -5.0810146 2.6485064 -5.2431116 -3.7868323 -5.45572 -8.198455 2.0536041 -6.30484 -4.118416 0.17524785 5.587669 7.2498364 1.8033485 2.1588614 -1.8662308 1.6599188 8.542206 10.173531 -4.559439 -0.94853073 1.9749007 -6.348178 -2.5348294 -10.259165 -3.9809163 -3.6896355 6.187267 5.255188 -3.9612947 -0.38418624 3.7537851 6.09257 -0.32853213 8.972866 -6.5125732 11.332156 -3.2334905 -1.1407063 -12.143036 1.0385724 0.9507087 4.0726438 4.944067	Azlocillin is a semisynthetic penicillin having a 6beta-{(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl}amino side-group. It is an antibiotic used in treating infections caused by Pseudomonas aeruginosa, Escherichia coli and Haemophilus influenzae. It has a role as an antibacterial drug. It is a penicillin, a semisynthetic derivative and a penicillin allergen. It is a conjugate acid of an azlocillin(1-).
23679910	1.633227 1.7476288 0.9106316 -3.6502063 1.4214981 -4.683729 -2.1758204 3.5993838 -3.031715 3.3202894 6.309226 -6.9511814 -0.17017975 0.13334042 0.79959023 -4.8342624 -2.3083928 0.91836005 -7.4934435 1.1983793 -6.4005966 -2.9387243 -0.2287792 -6.568757 -1.4105489 1.7346385 -0.06262953 4.8897953 -5.6197658 -3.7240877 -1.0909513 -3.6043184 -2.4378335 5.17617 4.019821 3.9802966 -3.6066322 7.319413 -1.9651645 2.3104117 -1.2619643 -4.379531 0.42737848 -0.46762788 -5.8159986 0.52528566 1.157394 0.69182664 -1.3296784 5.5434446 4.3480897 2.3407996 4.5222764 4.7604904 1.3314654 -2.1843753 -0.10000071 -0.71675473 -1.4912157 -2.7347937 -0.10184161 -6.042988 1.3629757 5.780001 1.057289 1.6767392 1.3454465 -1.9619911 2.5889227 -0.4389817 0.61146903 -2.7726922 -3.247278 2.062288 -2.6218143 -1.0358257 -2.8610017 5.8482 2.379297 2.9508646 -2.6525834 -1.3284684 -0.9709319 4.902752 0.53665787 -1.4527944 0.8201219 3.2234092 8.372141 -1.7611836 1.8635582 2.6283233 -0.27441615 -0.7482604 0.13284305 1.7685488 3.9978182 -1.2397052 2.7860103 4.2488613 0.37844908 3.5262356 -4.207412 0.6846694 -4.496694 2.8028715 -0.45629585 -0.7402404 0.8494501 5.126424 -7.1850867 1.5791168 -3.2904668 -2.0115514 1.6787845 1.1836724 -0.6239422 2.6430192 2.933856 7.0295224 8.492491 1.5633733 -5.0119534 -2.837894 2.7036011 -7.338622 6.0801315 5.2975087 0.7066679 3.4356167 6.820307 -3.760789 -2.4786837 3.8447871 3.2038414 -1.1051548 4.603571 0.70658547 7.4458003 0.3603746 -5.3008065 0.27282602 -0.45579958 1.7369714 8.523288 -6.452417 -2.9722686 6.3670845 -2.3601165 0.63027096 1.984101 -1.3029385 -2.7608254 0.0068236003 -1.1767725 1.2298572 3.7632084 4.2894797 7.089525 0.88132745 -5.573851 1.0247756 -4.8866324 -2.4034634 4.3647194 -1.5519947 4.609469 3.9855433 -5.129825 3.1084046 5.0786924 7.0247154 -0.14809419 0.64085996 -2.0275633 0.14310773 9.483786 5.9572344 -5.552502 -8.446771 0.43869317 4.4217663 -3.194538 1.5273837 4.0649443 3.750866 -0.18883115 1.4460406 3.8078082 4.911343 1.8617104 9.194595 -0.71066105 1.1880982 -1.1593845 -1.3687708 2.3916044 3.6168008 1.300982 0.25102758 -4.1578994 -3.531795 3.9834523 5.2433906 1.5384436 -1.610622 -0.20765847 0.23972397 1.094636 3.4984822 -4.9383254 -1.0092305 0.74430454 -3.6684632 0.49708337 -0.05271083 -2.44955 -2.0194209 2.7292824 -2.174271 -3.481721 1.850021 -4.568651 3.2740557 -9.087538 -0.9824653 -2.5012708 1.2347603 -2.075042 3.6866663 0.62151206 3.3910656 -1.9629439 -1.7802285 1.6042159 -0.15966445 7.0265827 -0.15460376 -4.0935855 -0.80691546 0.17380062 -2.1771007 2.0757284 -1.5064616 2.0040042 2.4824748 3.8747268 -2.507974 -3.1998532 2.6231465 2.0140872 1.2209455 1.0785812 1.205346 -0.84673905 -2.1632626 2.6923535 -4.134299 -2.4811127 -1.8741801 2.8027246 -2.7239413 0.57397556 -1.690614 3.8776076 -0.8915343 0.22954081 -1.1090984 4.545612 0.5287626 -0.48790807 -4.0777 1.101042 4.1288285 4.9247737 4.5016294 0.1525586 -2.0913334 6.099924 -2.4012284 -3.7035203 -1.7894789 -2.92575 1.6268418 9.048023 0.027699798 2.5018857 -1.8868643 5.362736 3.582441 8.403828 0.7010373 6.4311657 -2.805226 1.5309429 -6.1899776 0.18751556 0.26457316 4.0635667 3.2855237	Sodium 2-butyloctyl sulfate is an organic sodium salt having 2-butyloctyl sulfate as the counterion. It is used as a surfactant. It has a role as a surfactant. It contains a 2-butyloctyl sulfate.
5392245	0.901814 6.61836 -2.8418415 -0.17549387 -1.6344768 -6.084382 -9.045094 0.43331262 -2.8408148 3.1025937 4.492167 -6.206826 -0.1838404 9.560169 2.75616 0.5283553 7.759382 3.2309942 -3.3847704 4.5569706 -4.4510393 1.8282449 -4.2392035 -4.3524437 -1.4059292 -0.9098376 -2.0921443 8.828087 -3.8641374 -4.718353 -1.0510023 -2.462061 2.1980653 4.5572157 1.9105606 1.6606987 2.9427285 0.9638143 -3.8744795 -1.1823909 -2.846121 2.8892648 6.86567 -4.1408167 -1.8189876 -3.3885758 6.1605425 -2.4729176 0.48744544 -0.5186007 5.1541715 -4.753562 2.6744509 1.1232966 -6.076041 0.9381335 -3.203658 -0.7929964 -6.4841747 -0.9326966 3.287731 -0.35126102 -3.3433175 8.160871 -1.6051298 -1.5379016 -3.1538167 2.5434856 -2.200532 0.9951515 -2.8374064 2.7816603 -2.467132 -2.5484924 3.4368603 -3.8135753 -2.4877217 10.670972 8.063322 9.762473 4.937546 -3.4587574 0.36623347 7.592577 -1.927699 -4.054714 4.0138783 -4.885576 10.080404 -4.0662675 0.37320572 -5.764323 -1.7889451 1.6654041 -2.123472 8.572728 -5.218948 1.4217217 -8.290591 -0.48201752 -3.873549 -7.22143 -6.829683 0.86975646 6.2402306 3.352819 1.7376373 -8.639914 -2.5847766 5.8818293 -0.5559988 -4.1651154 -2.6863894 -3.8025055 12.766176 -5.4003973 3.3123941 0.7571368 3.0373898 6.0652533 -0.12520254 -0.41939652 -6.4570537 1.5921377 12.062 -9.715591 7.849785 3.9112303 2.6413784 6.027911 3.2310512 -1.6361625 -11.153619 4.038514 9.805959 4.4543576 0.18378142 -2.5032659 1.7753369 7.2781167 -3.7883198 -1.0618536 3.3778865 2.9695985 8.090164 -2.5750551 -5.676474 4.7905173 -4.6747613 3.0244977 6.04838 -4.372429 -12.904917 0.9540824 -0.34011292 -2.156605 2.7690964 1.5817885 3.7781775 -6.975688 -1.3866417 -0.5686402 -11.433672 -2.1464658 -1.4313924 -3.3007393 12.775451 4.9876223 -5.374735 -6.802967 -2.5608833 0.60965 7.3997455 -1.586592 2.7396445 -3.298827 0.39662355 4.970093 -7.06816 4.5044374 4.8823476 0.48799875 -6.108316 -3.8782544 7.794834 -4.4685965 -6.3994985 6.1456947 -2.4273708 1.7118318 11.5047455 -1.3040413 1.0525873 -3.9894123 -3.9641051 0.38207984 5.723601 -1.8449886 0.35202962 2.4859653 7.250173 -7.886679 3.5653017 3.2743456 4.8039913 5.5678487 5.2891946 -4.9412665 3.9196036 4.971751 1.5310423 5.4745913 -0.059546687 0.57009256 6.6060925 0.7229496 1.079277 -1.1050961 -4.1009145 -1.1291318 9.195749 -14.108895 -4.7027617 -7.7928734 -7.5588036 -5.2512445 3.3513436 -4.7713356 1.8651453 -1.3098562 1.9340086 7.169073 4.9770737 -1.3503611 0.49131823 0.71520483 -1.5313466 1.3589141 -0.12093725 -2.855715 -0.6129799 -8.111179 -7.538653 2.2952588 -5.66496 -4.411418 2.4266474 3.2917395 -5.2417197 0.98127127 6.424301 8.179101 3.3751097 -2.1862931 -4.2468414 3.4895477 4.0328374 -5.4260054 0.7993449 -6.8226504 -3.5590117 -1.4202129 -10.005758 1.7274784 -9.404493 -3.387088 -2.1485991 0.75200725 4.0581136 5.4187517 3.2504134 -4.68581 -2.6615164 12.22231 10.589458 -6.872362 1.2685726 6.372612 -6.5911922 -5.2131968 -12.730119 -6.4543653 -9.13218 6.68451 3.3159108 -5.3904552 -0.6168022 1.2646085 6.280007 -1.0650461 1.6226027 -1.1257188 13.025804 -2.00225 0.83840525 -6.8186 1.7281815 -2.1096835 0.94186866 5.415237	Calycanthine is the principal alkaloid of the plant family Calycanthaceae. It is a calycanthaceous alkaloid, an aminal and an organonitrogen heterocyclic compound. It derives from a hydride of a calycanine.
25062766	0.14591089 10.153717 -4.570628 -6.185217 4.636035 -6.398099 -14.620999 6.073416 -6.661754 4.9073534 9.151904 -8.001009 0.16587903 9.245652 2.3160875 -3.8767896 5.4256124 3.6227715 -10.576506 6.954169 -7.3749943 0.6494483 -5.5054626 -11.526246 -1.1576678 -1.043041 -0.31398135 10.897971 -4.5069184 -6.107492 1.7786304 -0.38563967 3.7009099 7.2625856 2.2899804 4.6514306 5.502023 5.5210633 0.77326673 -2.7129707 -4.4116955 1.7338523 2.786414 -2.4050863 -4.6780114 -5.5814514 11.147299 -7.715368 -2.6139612 3.1083865 10.168275 2.0863698 6.129314 3.9036062 -3.4972446 -1.6715146 -2.4550219 -3.8004968 -7.1198983 -1.2105842 2.6688519 -1.587237 -0.97116196 3.9896257 -1.3846492 2.8636887 -0.3051482 0.078527674 -1.5537258 4.603061 0.17414191 1.1201653 -4.097399 1.0731467 -5.1127224 1.8704269 -4.6479864 8.805071 9.937257 10.071238 -0.69319564 -7.1268063 2.1598687 4.892575 -1.9484894 -4.9070807 1.0077542 -1.9289535 12.355706 -4.716221 -5.090151 -10.635248 -2.8361826 1.5020986 -1.0457644 1.6430101 -1.5674984 -3.2340212 -8.426857 4.1344924 -1.846221 -4.9827137 -7.7127447 -3.991824 5.1607084 2.3718672 0.2904024 -4.781619 0.18055499 7.1876936 -6.3192515 -4.364194 -5.5547314 -4.5174284 12.037861 -7.133498 3.4072018 4.4786334 2.48369 9.417041 3.1239069 -5.108078 -7.0577564 -0.43094543 12.404604 -8.122343 12.860857 8.361963 0.1917627 4.8091607 6.3533707 0.11245814 -12.227538 6.44305 9.348129 2.2766352 -2.9135635 -7.09412 3.300069 6.484199 -0.48549223 -2.222548 4.5244384 6.9775004 9.318131 -7.0368676 -6.3127475 7.810299 -12.434601 0.99868166 11.626584 -6.472986 -8.856439 2.6670096 -3.0540116 -2.1935937 2.272204 1.8989573 3.1017027 -8.1237545 -1.261348 -3.8846602 -9.347644 -3.1742659 6.506354 -7.003246 14.453409 5.8215194 -3.05118 -5.263111 -3.3937862 -5.2855487 10.20012 -4.4893866 5.007886 -5.044408 4.2708797 -0.70545703 -8.557125 -0.15372054 10.314618 -0.31772453 -3.0268803 -0.5434381 6.9446955 2.3397238 -7.0467954 3.291838 -1.4488883 1.2510451 15.938236 -5.129261 -2.2169933 -2.9516613 -7.478113 -2.5859246 1.6013113 -0.22465862 2.804133 -1.438125 3.559669 -11.339487 1.4134067 4.348832 1.2709438 5.010938 1.3140867 -2.1249018 9.224913 4.763335 -1.3634192 9.963843 4.733779 4.304782 8.48891 4.9080043 -2.699679 1.2728666 -4.4084377 -1.9384274 7.0559583 -13.9743805 -11.286782 -7.0810866 -8.320048 2.7669153 8.126541 -6.4645405 2.3589659 -1.406384 -4.4182925 9.578882 1.8829485 -4.319321 -1.6808873 3.9980016 -2.2567315 2.5503578 2.29206 0.06323505 4.1450024 -10.619035 -7.4936633 -0.4905957 -2.776452 -3.8659673 7.758461 0.10682083 -9.051335 3.9615004 7.0690703 7.841936 12.617171 -0.10617988 -8.604602 1.9382911 7.9324107 -7.513211 0.43741265 -11.630314 -3.0622573 -3.0696964 -8.595933 5.786851 -8.651347 -2.5297902 -3.882695 3.076471 3.6582375 6.0722694 1.054874 -0.39525202 3.2551131 10.542451 17.74552 -9.5778 2.7580476 6.153351 -3.7150586 0.44416633 -11.842086 -9.992744 -5.923119 9.755798 5.011549 -3.7220798 3.18948 -3.984054 4.332811 -4.3524766 4.0705414 0.16462746 10.661167 -4.8904557 2.785523 -9.240046 1.581893 3.4933486 -0.08543715 6.2231183	Momelotinib is a benzamide obtained by formal condensation of the carboxy group of 4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzoic acid with the primary amino group of aminoacetonitrile. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent, an anti-anaemic agent and an apoptosis inducer. It is an aminopyrimidine, a member of morpholines, a secondary amino compound, a tertiary amino compound, a member of benzamides and a nitrile.
49857438	-1.2373736 1.8633349 0.77110636 0.096627265 -0.07925603 -6.400128 0.72493166 -0.9934903 4.0154305 1.3460518 -0.705359 -1.6890945 -3.5793266 3.4598756 1.5888989 0.32473868 2.2130435 -2.8019521 -8.268225 3.1584346 -1.9994613 -5.6828003 -3.2127497 -1.0984024 -2.8076875 1.0215473 -0.029354751 1.7951933 0.92012745 -2.0970094 0.9690059 -0.28331667 0.7923174 2.7605376 5.861354 -0.028784769 -1.8233182 2.7272675 0.23766151 -0.014866283 -3.766932 1.0695467 -0.58335614 0.10728203 -0.74280894 -0.3660706 -0.22851105 1.5783563 0.20854776 6.669932 1.8369542 -0.92263395 3.2726283 -0.75178665 4.864542 0.7820507 -1.6679077 3.272765 -0.93338436 0.018568486 1.2972621 -2.1833115 0.40849727 1.8154092 -1.8026884 -0.08623905 1.2747859 2.2208874 -0.7101342 -2.9482574 0.3675349 1.2545129 -3.555158 1.4628072 0.46720946 -2.3511932 -5.1057997 3.4151065 0.0042360798 0.86603534 -3.2672284 -2.0081148 -1.5047817 1.0461626 1.3510091 -0.6982723 2.837705 -0.111850575 1.9768698 -1.0989468 -0.79798615 -0.28948414 -0.27578467 0.6925044 -0.52145994 -0.87600857 2.417034 1.3629034 0.7422373 -1.495322 2.895873 -1.0422224 -3.971712 0.13065118 4.160932 1.5662402 -0.3789811 0.9289734 0.16144064 0.92098844 -2.7522135 1.9122744 1.5794799 -0.9362505 4.402947 -3.4773366 -0.7441682 1.6366984 3.2027748 2.0843363 2.6259947 0.88779736 -3.0442646 -1.504512 1.5006263 -5.807763 5.0438704 2.2274504 -4.651043 2.4456296 -0.4061765 1.3812855 -3.990809 4.8683043 6.7425814 1.2542871 1.6909038 -0.9833438 4.549331 4.519958 -2.2983088 -0.03763943 1.0709022 0.7951481 5.9628763 -0.98769313 -2.8997657 4.484303 -4.37894 0.3008929 2.7025437 1.0257337 -3.1948586 1.4572139 -0.2979957 1.1303413 5.6872663 2.0497437 5.5304003 -2.230135 -5.129118 1.1980499 -2.1236634 -0.25706685 1.3698909 -0.47280532 8.587409 2.6456928 -3.1453657 -0.43808335 2.8846729 4.266863 1.7935877 0.07045598 -1.1337407 0.4892231 2.9900925 3.5515351 -0.69893456 0.054392755 -3.7813923 0.30920056 -3.507699 -0.3024559 -0.13729726 -1.7847027 0.69828415 -2.2630746 0.83882284 -0.48408738 2.1320329 1.7823428 0.9389008 2.0325997 0.8478628 1.837618 0.5609674 0.4202962 0.81288755 0.37980834 0.63486063 -0.092978485 1.7147025 4.0566697 1.4158298 0.10057638 -0.8523865 0.2653864 0.29745707 2.0230527 0.97665256 -0.5099099 -2.4180973 -1.0047094 -1.9661949 2.5332098 0.15223563 0.64207476 0.86552006 -2.2330525 -0.6555945 -1.0054903 0.13079512 3.0077572 -1.1822379 -3.310072 -2.8685524 0.3123474 1.6834514 0.54493445 0.44107366 0.7070061 1.1024835 1.1733382 -1.5565077 -0.17103359 3.0292346 -0.16272175 -4.069589 -2.1384466 -1.9231882 -0.7894418 -1.4960469 0.096160434 2.9021928 1.075981 0.94284296 -1.9375296 -0.6277912 -1.7511978 1.379891 1.2193079 -2.5143452 2.8169372 2.4343078 2.845463 0.29124802 -4.226175 -2.0250678 1.9902272 -3.1265652 -0.8970117 0.1797064 0.105330795 0.100746736 -0.5059644 2.330377 0.9433013 2.879389 0.27648872 0.31578648 -0.60260904 -0.000771597 0.021016002 4.209931 4.1001644 -0.29302397 -1.7280066 1.7642431 2.115858 -0.4154266 -1.1262606 0.93471766 0.49340308 2.5415761 -2.6045723 -2.2578158 -1.8515106 4.0984526 1.6640255 0.51742834 -2.1098034 5.4037046 -0.9206823 0.34432906 -4.619025 -0.3739134 -1.4133186 1.7368928 1.1276954	5-deoxy-alpha-D-ribofuranose is a deoxypentose that is alpha-D-ribofuranose in which the hydroxy group at position 5 is substituted by a hydrogen. It is a deoxypentose and a 5-deoxy-D-ribofuranose.
25201125	-0.43703938 1.302533 2.587849 -3.8975694 2.3571067 -2.2105763 -1.6330397 3.4715147 -2.254201 3.7763953 4.671127 -2.8533943 1.6308246 -2.978512 0.7498498 -2.6354215 -1.7846556 0.9342879 -3.5286994 0.45258167 -4.3250017 -3.4654264 -4.656328 -6.951149 -1.0929232 4.8920565 2.2997038 3.9084482 -2.7608197 -2.748447 0.39048445 -4.469798 -0.09009751 2.2348204 2.3335836 2.6939688 -0.5686408 5.7596536 0.07341844 3.1682916 -2.197044 -5.6997495 -1.0145164 -0.4593798 -3.0358565 0.4765194 0.89266235 1.4808977 -1.7782174 4.7399597 4.2648087 0.23809896 3.9838865 2.7689152 3.5642219 -3.3344352 1.7536775 1.3886609 -0.42649904 -0.92414755 0.30538043 -2.0479708 2.1965072 3.0245852 1.6909959 1.0184364 0.03791172 -1.8221827 1.47351 0.29467103 0.48552185 0.31884855 -3.11206 1.7820785 -1.6235896 -0.6387967 -1.698921 0.98864686 1.4562149 2.1506977 -4.1600924 -2.0329564 -0.53040457 2.8796525 1.2480204 -2.79133 1.7085426 1.4254006 5.1084104 1.2334598 0.8861809 2.5423813 1.8102012 1.0115409 -0.891967 -0.46282643 1.2245677 -0.4612459 1.0509449 1.4156184 2.753894 2.4160066 -3.2069447 -1.313226 -1.9999357 0.8355184 0.25635344 -0.67974573 2.6371121 4.1129317 -3.2692592 -0.22590321 -3.5454695 1.4174013 3.424425 -1.3367325 0.38319233 0.4667287 1.5620134 4.011138 5.287773 0.9153459 -3.3045182 -0.98883384 1.628995 -7.1531982 4.569218 3.4447489 0.586153 3.6528149 4.946486 -1.1464396 -2.4199672 3.7222762 2.3499346 -0.27627796 1.0708913 0.020492852 8.53912 0.7564695 -2.728841 -0.057178475 1.9157677 4.2429447 4.068707 -7.353996 -0.4797874 5.126542 -4.5531635 1.3962336 1.1606481 1.2946998 -3.310975 0.5682212 -0.61688006 0.9189928 5.6361065 3.3735266 5.9932437 0.064649776 -5.195519 0.64619136 -2.7723274 -4.068721 4.7502794 -0.83127856 1.9138277 4.1383038 -4.891018 2.7795675 1.6774806 3.7340202 -0.20600747 -0.31034517 -0.06005636 -1.6489098 5.898031 3.933588 -6.544362 -7.911024 2.2349653 0.44977573 -1.5710175 0.68742335 2.4781675 1.2876962 -0.7559072 0.42622817 2.6830873 3.3205185 1.6691316 6.5920277 -1.7989179 1.1647778 -2.568173 1.3501217 -0.049757093 2.2874823 3.330914 0.7979312 -4.0519004 -1.8413231 2.9137816 3.7492979 -1.9567702 -3.5272691 0.34998 2.168664 0.26583478 2.258981 -2.7052362 0.36518595 1.9016527 -4.532213 -0.31142572 -0.44034863 -4.054803 -0.7576242 3.4228032 -0.9258797 1.0862628 3.7170315 -3.0879982 2.9528582 -5.6497054 0.282242 -1.2622983 1.7817972 -2.5060592 3.5159662 -2.8776593 0.99993813 -2.9094317 -1.5453379 2.2999306 -0.30477488 4.0359592 0.0590419 -0.5351354 2.7261994 2.2051222 1.330065 1.4665928 -1.554372 2.0482762 -0.321851 -0.027944015 -0.4052213 -3.0839162 4.266226 3.5010517 1.0699192 1.9107548 2.0330024 -1.3537911 -2.6830056 2.423847 -6.0315337 -0.34841725 -1.0783709 2.0454867 -2.347442 -0.5386003 -2.9090486 1.5996921 0.48839366 1.1197579 0.49280256 5.497214 -0.6006402 -1.4728655 -0.7194446 1.419672 2.29628 3.1235952 -0.14790963 -0.72938657 -1.2047415 1.1277633 0.12466198 -2.006871 -1.3398187 -3.1125414 -1.223414 6.9682045 -0.5436061 0.06990999 1.1771754 3.7312963 1.4634418 5.6555467 0.09242169 2.5275953 -1.9150329 0.91481423 -4.866933 1.1442921 -0.43366066 3.771882 0.9794578	N(8)-acetylspermidinium(2+) is the dication of N(8)-acetylspermidine. It has a role as a human metabolite. It is a conjugate acid of a N(8)-acetylspermidine.
18179178	0.74362123 1.9664438 0.2791071 -1.9533571 -2.4722216 -3.273748 -0.8246279 2.1684976 -1.7397246 2.3028293 2.4335809 -1.6308069 0.9701017 -0.7913218 -1.0540676 -2.922885 1.9206214 0.3953263 -2.9081464 1.0276195 -2.0860271 -3.052922 -1.9691467 -2.87057 -1.6384634 1.3366036 2.4726422 3.5507214 -1.398056 -3.19263 -2.4216805 -3.0405366 0.44339007 2.766188 2.4874134 2.3273015 0.7096811 2.7180984 0.52725875 4.336092 -0.94927984 -0.8536143 1.0725956 -0.53118443 -3.0952933 1.5309489 0.13141574 -0.114230305 -2.0230527 0.5154438 3.1940784 0.31909162 2.000317 2.4148962 1.5877787 0.47183758 -0.1397411 -1.3482515 -0.26446286 -0.08562112 0.566657 -0.98364145 -0.24038863 1.5810391 -1.6927893 1.1974254 1.7378466 0.5248193 2.8204253 -1.71173 2.0938098 2.7614315 -2.5331595 -0.42129263 -1.9076301 -1.110397 -2.5771658 0.24658784 0.33903182 1.9185469 -1.8277377 -3.3168411 -0.6080254 1.1551572 1.0009432 -0.9073382 -1.6354889 1.7062236 0.5764401 -0.46599227 -0.54646957 2.3883896 0.5445212 1.9859902 -1.445593 0.3999854 1.1744015 -0.9638871 -1.1284084 -0.88009405 1.1850268 -0.99226725 -1.9963423 -2.2662785 -2.684091 0.18726458 -1.1304823 -2.0020604 1.2495282 1.5162846 -1.7637119 -0.4330195 -3.405627 -0.08021365 -0.07985783 0.21329205 0.90256536 0.9944841 0.63825405 2.259991 2.612261 -0.75491506 -0.3480458 -1.2808897 0.4255841 -3.2142959 3.210759 2.6665385 -0.31725147 0.90674806 2.814386 -0.88884985 -2.2723217 1.0708351 1.6299703 0.15937878 0.60952294 -0.69749516 5.37445 1.2904248 0.07262388 0.07830529 -0.14216231 3.5243084 2.8055296 -4.4370527 -0.79103714 2.0638397 -0.8387256 0.23141688 0.100259006 0.21730286 -3.5578923 -0.8608284 0.76763904 -0.14699605 2.537321 1.5071353 3.5048435 -0.9079516 -5.4200797 2.54924 0.2029439 -2.3269043 1.1876101 -2.547976 1.6360698 2.3988414 -2.8879247 0.9821859 0.021382302 2.109864 0.42948407 0.7816968 -0.21375887 -0.50417435 3.0672684 1.973108 -0.6138923 -2.9289987 2.7875123 -0.6612098 -2.8744698 1.127129 1.4253619 -0.018783629 -2.818996 0.9162686 -0.009779893 1.7747362 3.0070682 3.7507458 1.2594173 -0.71042615 -1.9307873 0.8893084 2.5069244 1.4251153 0.4428193 -0.49346834 -3.2112794 -0.4883852 1.4252025 2.592589 -0.28801948 -0.66751266 1.3177272 1.2106756 2.1408677 1.620883 -0.5171538 0.558514 0.9455878 -2.1703176 2.4910116 -2.0573237 -2.0389867 -2.6130626 1.9813763 0.44662666 -0.05824522 2.8690612 -2.8472311 2.0632355 -3.4017181 0.8945155 0.074026935 1.5393656 -2.4989033 0.74032515 0.17558286 0.6112324 -2.067642 -1.8174095 1.3894235 0.33384025 2.3657522 -2.041175 -0.92156404 -0.8569225 0.38770965 0.34257197 -0.6107272 -1.1036555 0.757166 -1.443361 -0.6109867 1.5792668 -1.4721493 1.0637027 2.9980853 0.6423401 -0.8061065 0.62902737 -0.17325944 -0.5540673 3.1460683 -1.122562 -0.1380263 -1.7051901 1.3198882 -3.210149 0.13881241 -1.3260032 -0.55368865 1.4860877 1.2843401 -0.3146417 2.0730639 -1.8352345 -1.8493695 0.74140316 3.3911374 2.6979177 0.49667466 1.5216913 0.65574354 -0.1691553 -0.9866442 -0.9373759 -3.4313087 1.5206523 -0.8116591 -1.167975 1.7890575 0.08596939 0.4931544 -0.6494164 1.9383286 0.74541265 4.183733 0.63284284 1.5452092 -0.24495973 -0.42520982 -1.4747568 0.38174805 0.28945002 2.8481061 1.4683963	4,5-dioxopentanoate is the conjugate base of 4,5-dioxopentanoic acid; major species at pH 7.3. It is a conjugate base of a 4,5-dioxopentanoic acid.
11071501	-4.0451274 8.467746 4.532746 -1.0992436 0.48827013 -23.974596 2.7034569 -1.1905923 14.059341 4.921573 -0.88268757 -6.233912 -12.477303 9.0763855 6.080292 -2.8917515 6.8026075 -10.418222 -29.579128 13.544774 -7.4043255 -18.842255 -13.064561 -5.592825 -11.144508 3.0692384 2.528789 6.869513 2.5087569 -7.4528084 3.0821204 -2.257907 3.9304018 10.926776 21.42009 0.23523866 -5.899226 11.808662 2.6842048 0.3689109 -13.413448 4.78979 -2.9812117 1.2799488 -3.870069 -0.09351772 -1.2623068 8.795771 -0.80384773 25.722622 8.471306 -3.7670388 12.100399 0.8065926 18.790144 0.6421066 -4.951961 11.713299 -4.429499 -2.2435882 5.148293 -8.498935 1.7470775 6.3023868 -7.9720097 0.37997395 5.1878242 5.6910377 -1.5621854 -9.500595 0.642517 5.918467 -13.093405 5.1219482 0.07146113 -8.001067 -20.564692 13.473367 -1.0840366 3.256567 -11.82225 -8.948039 -6.4943285 4.092565 6.9200773 -2.921621 10.741574 2.3624163 8.9644375 -3.981055 -1.9971323 -0.31901568 -0.7506858 4.2660413 -1.9168679 -5.4572654 10.194567 4.254835 0.78660935 -5.1804857 11.83471 -1.6118696 -16.269201 -0.5477035 11.735711 4.907482 -1.2970443 1.7767491 1.6781914 5.6736298 -9.210853 7.2786036 4.748774 -2.6409876 17.36512 -12.141021 -4.109042 6.5391397 12.149171 9.597767 10.982051 3.8068633 -13.404512 -4.2316985 7.1597586 -23.4872 20.03993 9.468604 -15.649614 9.960277 -0.12278265 5.1780987 -15.305675 19.915554 25.759113 5.211525 6.261363 -4.3329506 19.068638 16.75349 -9.884954 -0.34785938 4.182811 4.7748485 25.756329 -8.450858 -9.887332 19.40266 -16.047798 2.5094428 10.558481 5.0352116 -12.205562 5.1479063 -0.27637145 6.0503297 22.489773 11.136617 23.205446 -6.4596663 -21.944658 1.6365248 -9.880035 -0.80575323 6.8847513 -3.01745 33.726997 9.460701 -13.040642 -0.43591917 9.74802 14.0869055 9.497879 -2.326669 -3.871774 0.97252333 14.396874 14.878591 -3.385885 -1.9350019 -13.275624 2.2290783 -11.795191 0.4134316 0.87730443 -5.5043707 3.7581415 -9.5786085 3.8811512 -1.5059445 8.120674 6.5431027 3.069776 7.7432647 1.3573885 8.290713 2.1760361 1.196743 2.5862548 2.7361238 1.2202029 -1.4750172 6.6909947 16.714931 5.6868625 -0.90164226 -2.9560006 1.0758495 -0.14406212 9.604275 2.6758626 -2.945713 -9.194363 -4.898788 -6.2046432 9.987156 -2.2234735 0.90535206 5.148497 -7.1455364 -2.5350955 -1.6694835 -0.457124 11.184563 -4.6731477 -11.505693 -11.596683 3.3037915 5.453894 5.3601313 -0.032208607 2.732658 3.055421 2.325547 -3.104872 1.3766387 13.005058 -1.0482681 -16.068 -7.4448185 -4.1827006 -1.816971 -1.5124879 -2.6349962 10.421519 3.1701956 1.8631723 -8.184088 -2.974629 -3.501224 4.814807 3.9715636 -7.7039394 7.8729796 8.258217 10.469283 0.34887165 -17.455347 -7.5376453 4.8503404 -9.561072 -7.2328796 2.4904113 -1.009009 2.1544077 -4.2292676 8.7234955 6.498534 12.159557 -1.95141 0.90689725 -0.0032382384 1.7628715 1.2197886 17.956217 16.48043 -1.6265349 -7.7757425 8.343651 7.770416 -0.0013865232 -3.9003468 2.72433 0.54273236 11.7136755 -10.694615 -7.3354397 -5.2804375 14.822732 4.2561564 5.600381 -7.42632 20.846832 -2.4628284 4.4974933 -17.977018 -2.870644 -4.6687975 9.677605 4.730328	6-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc is the N-glycosyl compound formed from the deoxy trisaccharide 6-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is a N-glycosyl compound and a deoxy oligosaccharide derivative.
54675864	-2.5928273 -0.22112906 -2.3291626 -1.8237696 -1.6394788 -4.268566 -1.2040412 4.0483065 0.09499684 0.975889 0.2725521 -4.324714 -0.93314135 4.432894 2.9603963 0.56442153 3.0056436 -0.9178102 -6.842078 1.4219862 -4.1789913 -2.5880518 0.09339186 -4.3042374 0.12126587 -0.07015805 -2.1945739 4.405178 -0.21515323 -1.6624488 -0.88861954 -1.4220694 3.8097327 2.5027153 0.76085436 2.5879514 -0.8882791 1.4575775 0.9150916 -0.19673178 -1.0832856 -1.2464368 -2.96406 -4.8460984 1.0662539 0.18171078 4.0463796 -1.253462 -0.39788142 3.0252004 3.329704 -1.9237039 2.4406056 5.4571033 0.5063286 -0.22478119 -3.8260474 -2.698776 -1.3407378 -1.0293641 -0.8808733 -0.20846379 -0.6240552 -1.9211569 -0.62570184 1.3660805 1.8622625 -0.68823296 -1.097372 3.5626967 2.912654 0.11715725 -1.2795566 -0.22455904 -2.555422 -2.547327 -1.7305902 1.4535724 7.3660617 2.13968 0.7071752 -3.3817031 -1.2703611 -0.25498033 0.7745557 -2.2202296 -0.31852776 0.70200413 3.7249584 -0.6169476 0.44639733 -2.452826 -0.55246747 -1.6814568 -0.03966573 2.1143043 0.88599193 -2.1666431 -1.5318625 0.64757544 0.75127584 -2.6565902 -4.473321 -2.521697 1.2820889 -0.064750396 0.09489678 -0.50331914 1.069305 1.0623662 -1.9692072 -0.70641834 -1.416731 -0.6110152 4.0487533 -1.0595877 1.1955652 -0.056381926 4.0054345 3.9523 2.4248152 -1.959473 -3.8029037 -1.857796 3.2358208 -2.9232066 3.1381466 2.8420334 -2.0044892 2.3527153 1.8790648 -1.3014827 -6.9297843 1.2055215 5.5732584 4.343913 0.62573713 -3.9617693 4.5743995 4.0632806 -2.9897456 -1.1941887 -1.6722314 2.549102 5.103792 -3.5549552 -1.7704248 3.0655856 -3.8982735 0.50451565 2.5771394 -2.7757013 -8.864773 -0.107888356 0.5773547 -0.056980595 4.982358 -0.31391662 -1.386612 -0.82612556 -0.24154544 -1.2361183 -1.8353721 -0.96578157 3.0144544 -3.4339836 3.6068187 1.549255 -1.9025126 -1.5371413 1.0431274 0.6830646 5.210519 -4.135441 2.8063893 -1.8373628 2.493718 1.2611051 -1.277422 1.387377 2.7723973 -0.9453244 -2.607429 -2.1184652 2.1110156 -1.215176 -3.7995796 2.3205633 0.051127873 0.46980798 3.5634124 -1.0425961 0.6557623 1.4573592 -5.8330574 -0.9014266 2.3543396 -2.1997886 -0.84160286 -1.27262 -0.319968 -4.4122467 3.1336818 1.9253685 -0.41489354 -0.66835666 -0.18337852 -2.0837104 1.7091229 2.3729293 -4.3665333 5.4286566 0.25953794 0.78235143 5.12498 -1.4137976 -0.7874594 1.1347933 1.5218251 -0.5970647 2.4795346 -3.676818 -3.640901 1.2695845 -3.0545588 -0.12987387 3.5127215 -3.0925248 2.553514 -4.301458 2.6896868 3.8993526 1.5872439 0.55355656 -0.83983713 -1.2663524 -1.3616261 0.2661046 0.93626755 0.46692544 1.9516934 -5.0297003 -2.4983575 2.1338587 0.6677006 -1.8943429 3.3739212 1.5676497 -2.2004542 1.3754314 2.0365443 3.1190615 4.3136554 1.0176765 -2.780916 0.3003623 2.1407409 -5.0710497 3.1221168 -3.46283 -0.32557538 -1.717797 -0.9218224 0.33685914 -5.7831635 0.31467682 -0.64004123 1.0145811 0.80497515 0.75322956 2.651559 -2.0838144 1.9970407 9.4272785 7.1909275 -2.2558987 2.0101082 2.6131885 -2.055877 -1.4703938 -5.4827104 -4.1838903 -4.9162245 0.67260134 2.4974785 -4.5468636 0.99256617 -1.9225764 2.0646372 -0.019773113 1.7668313 0.33327803 4.689058 -4.3701973 2.153816 -3.328127 2.335003 1.1968073 3.8001258 1.8654029	3,5-dibromo-4-hydroxybenzoate is a monohydroxybenzoate. It derives from a benzoate and a 2,6-dibromophenol. It is a conjugate base of a 3,5-dibromo-4-hydroxybenzoic acid.
91862716	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Alpha-D-Galp-(1->2)-D-Glcp is a disaccharide that is D-glucopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-galactopyranoside. It is an alpha-D-galactoside and a glycosylglucose. It derives from a D-glucopyranose.
5282855	3.583592 4.1864376 -0.123503 -4.0153008 -0.17173259 -3.5516312 -4.304676 3.8713427 -3.7087286 5.8081484 2.7055821 -5.0714192 1.3012354 0.8052036 0.9188907 -2.5467713 2.5425863 3.824138 -6.168749 1.6423345 -3.5106869 -3.8278527 -2.7703896 -8.431842 -2.8964293 6.115975 1.1428437 8.64588 -3.4218707 -5.288027 0.02824378 -2.6584682 0.15646808 5.470015 7.1882076 3.087216 -2.143044 9.017691 -1.6204786 4.44852 -1.7992448 -3.7974725 3.51552 -0.8647895 -6.2274814 0.75682235 -0.58498156 0.9239366 -2.201512 3.862735 5.845648 1.6315861 5.602888 2.994236 2.271925 -2.854386 0.32024854 -0.03615044 0.30565304 -2.572579 2.3467193 -7.7713933 -0.5486202 9.214255 1.819971 -0.21283522 -0.69912976 1.2571752 2.6901405 -3.7338953 0.70447624 1.4355785 -3.8558877 1.6404206 -0.11229211 -0.7052251 -0.19523725 5.29852 2.4575176 1.5807296 -3.9735177 -1.779037 1.5808351 6.2520127 2.1266518 -2.5599287 1.7986248 0.09920861 8.768383 -5.837424 2.1714737 3.454561 4.9353213 -0.28213295 -0.94757164 -0.28412884 -1.1326997 -0.8553735 0.21139896 2.6956697 2.1597784 0.38513356 -5.916188 -1.0426593 -2.503424 3.3575702 -0.034883156 -1.1189425 1.7913556 5.939471 -2.9514823 2.8066344 -5.7993093 -1.5122051 1.6224236 -1.6664048 -0.46133792 3.2917786 4.9841223 7.514069 7.3197613 1.5066409 -2.5783334 -0.18173376 4.82416 -11.821279 7.240702 7.571809 -1.9504012 6.442352 8.436334 -2.8360074 -4.472063 2.519063 7.0622835 -1.3734895 3.1592166 2.5658147 9.297365 2.517743 -3.0769424 0.6539412 1.3190713 4.4430676 6.3019648 -10.337629 -4.0108356 7.1513047 -6.6774445 1.4581214 0.73123217 -1.8973339 -7.0898495 1.6535599 -2.4043083 1.8989449 4.6915655 7.0830517 10.40392 -2.2021136 -9.085635 1.9513545 -4.1203327 -4.997004 3.7807703 -1.0814403 4.6016035 6.6458874 -4.329628 3.5965643 0.9329971 4.350798 0.8667306 1.4324644 -0.84914464 -0.11450164 6.4736085 3.7192514 -6.532935 -5.0497456 1.7757438 1.4606143 -3.9381747 0.21542177 6.7769537 1.8869163 -3.249308 -0.12676531 2.6177409 6.040874 3.9631944 8.517068 -1.1111563 -1.4290141 -0.84504545 2.459044 2.862637 4.1837826 4.1044874 2.2050648 -2.5673864 -1.223338 3.1100948 3.3710356 1.2084475 -3.8936803 1.8616288 -1.4066631 1.7128615 1.5120054 -1.9283355 1.8580006 3.6171412 -6.7154355 2.8392687 -2.3165536 -4.414023 -3.764237 5.1351547 -4.7370105 -0.23053518 3.3310642 -4.623602 2.9309309 -11.029169 0.23315528 -4.686309 0.33039582 -3.9265027 4.508373 0.90301335 0.8569015 -1.9257982 -3.8997946 0.64047134 1.3153343 7.9514036 -0.39540815 -3.187652 -2.7889082 -2.3915405 -2.9978752 -0.65789783 -0.33808026 -0.5218649 0.8133212 0.47088647 -0.64834815 -4.5689073 3.747113 5.8522134 0.30351663 -1.0356035 3.0637329 2.3804445 -0.27138984 7.7319937 -6.3385096 -5.0507736 -4.150284 -1.1787066 -3.9120903 -3.2231948 -2.1104553 -0.049008578 -0.56984115 2.1700969 -5.2400575 5.2547555 -1.4771175 -4.1553392 -0.5232042 0.1359418 2.101295 0.82607967 5.5517426 -2.3712206 -2.3949652 2.3474915 -4.239851 -5.1373296 0.83193773 -1.3045219 -1.6657294 5.110238 0.91409546 -1.0029628 -1.5990592 4.845 4.756258 4.0550537 0.46659923 5.570382 -0.04818447 1.382095 -5.512048 4.9870353 -1.2463083 1.8591158 4.476895	13-cyclopent-2-en-1-yltridec-6-enoic acid is a cyclopentenyl fatty acid composed of 6-tridecenoic acid having a 2-cyclopentenyl ring at position 13. It is a cyclopentenyl fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid.
70678607	5.9304614 23.945858 9.471659 -14.874639 7.2308297 -39.214584 0.010279536 13.607152 6.564148 10.959432 11.308527 -24.993036 -11.923878 5.838968 2.2275999 -10.228051 2.4242878 1.04567 -50.29153 14.265739 -23.67251 -29.698702 -13.824 -31.948421 -20.892036 22.416842 4.741455 22.85036 -9.318468 -18.675495 3.1849053 -10.73005 2.3134387 24.686924 38.35073 11.103038 -14.075374 40.65167 -3.8470945 15.314053 -23.237806 -15.288533 -6.1452823 -6.153226 -26.77916 1.8283944 -4.722754 14.150817 -4.7020984 36.94452 28.284445 4.142284 25.404041 11.469471 33.7957 -15.550707 -1.0900095 8.892249 -7.3834414 -9.818816 4.958034 -33.035904 6.919785 33.241146 4.6944156 1.630019 3.8598952 2.9780502 4.210401 -14.875651 -0.16849773 2.8087213 -23.152561 19.033077 -2.7535253 -4.83263 -24.383945 25.318735 1.4792001 5.89347 -24.139416 -17.17309 -5.601109 15.944265 7.9887204 -2.9560244 23.708605 11.538324 33.968994 -15.132022 3.9133792 10.01382 10.449342 -0.06734425 -1.3386092 -4.8015428 19.252497 2.7697072 13.590418 11.539213 24.784964 12.893616 -28.509209 -2.460886 -4.875373 11.500902 3.8405488 6.6453886 11.307986 24.624882 -22.433481 17.20788 -10.138602 -4.061793 24.173077 -13.004649 -8.313629 12.4343405 27.747217 27.901152 37.427902 10.356597 -36.396946 -5.241036 13.951842 -52.913067 35.385925 34.39162 -13.2067 25.237455 23.348011 -6.9912515 -22.475712 27.066328 43.731655 -0.39672697 20.256742 -0.8249589 45.701675 14.630503 -20.748863 2.18055 5.77181 13.914854 51.943523 -36.931107 -18.395485 43.773655 -32.92671 6.054653 23.01332 6.2602043 -28.124142 8.354076 -11.150954 16.007414 37.993637 34.464256 52.662716 -8.288921 -40.679752 8.121249 -25.688013 -14.700492 22.579723 -2.8470523 49.28363 25.66203 -25.369701 12.999463 21.134748 35.391148 7.53403 -2.8203893 -7.9967427 -0.5191531 43.025654 25.337439 -25.064817 -26.77375 -12.149225 6.065056 -22.41377 2.4515073 15.812074 3.0390773 5.0948815 -10.25272 14.1193075 15.579919 13.647303 35.031445 -2.2812858 4.7852573 -2.279989 12.322554 3.3905787 15.444436 7.785025 3.5697534 -14.737747 -5.323451 15.953103 24.15905 12.828432 -12.994775 -1.7585418 3.471055 4.2170305 15.970411 -3.74751 -5.278988 -1.0244905 -18.899767 -8.944787 8.702116 -18.588503 0.49110532 27.638878 -15.927206 -11.172426 4.668988 -9.737095 20.210606 -38.876316 -12.953254 -21.930304 1.4071275 -6.2802944 18.303265 0.93918437 8.379204 -9.6388035 -4.6786227 -1.7078946 0.7552476 39.340023 -0.59217244 -21.885479 -3.2647057 -6.103582 -9.717447 4.6745586 -8.350153 22.817253 9.770011 4.8768044 -14.85182 -8.401404 10.360951 15.287437 1.3455824 -9.021796 13.762419 12.30556 8.4838705 9.011838 -35.739388 -21.90952 -1.2527052 -5.608279 -16.31584 3.463431 -9.443298 17.63091 -5.2834044 10.105869 -8.530608 26.676943 -9.420075 -9.901481 -3.8040113 5.0214725 0.38237336 23.589012 41.71952 -10.591454 -23.45448 23.7981 0.40296882 -2.3820791 -11.607096 -7.9894686 -6.5371537 31.387272 -4.3612266 -3.0177424 -10.219664 24.22989 13.382649 21.357533 -3.1522 34.42957 -3.833021 11.944478 -32.59426 4.9691253 -4.4553804 20.749992 16.044548	Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/24:0).
53481977	4.950446 21.778585 0.4485951 -0.55779636 5.7525673 -29.387215 -5.895882 13.569001 14.460796 11.172276 8.033266 -16.48064 -6.5766153 17.138031 7.1206064 -4.550462 7.51473 -3.754624 -33.791893 16.875696 -14.014694 -15.28874 -23.219816 -6.9757733 -15.023676 1.953292 -3.7586486 13.096462 -1.8687 -12.461081 1.9832569 3.1382608 5.8027353 8.987698 21.49681 -0.2190687 1.9738805 13.787138 2.9400558 -5.029724 -14.76642 8.126981 -3.4829488 -5.4296765 -12.924668 -0.5136246 5.153256 -0.25405684 -1.8856754 10.119803 18.030693 -7.433341 10.154687 7.207163 16.598328 -4.6142673 -4.4914026 -2.5846903 -12.4959545 -9.676097 5.201173 -9.848304 5.876287 11.858737 -8.874077 1.6246977 2.414506 5.841545 2.2636533 1.4570549 2.3753777 5.8992596 -18.574972 6.3710465 0.15343317 0.09632796 -17.956358 13.954658 3.2812517 8.778289 -5.5203724 -9.771649 -0.59274113 6.711914 -0.9257473 -2.1190042 16.02981 3.8293605 12.383756 -11.568107 -4.9582043 -3.9727988 5.2025824 -0.46552235 -7.9835873 -2.5537055 12.371738 -3.9414442 1.7456936 -3.2111125 9.323969 3.4098694 -18.52693 -0.14440396 7.735321 -2.4530253 7.8127418 -2.7997444 4.2278247 14.346953 -10.956546 -0.03838432 -3.3417652 -2.4563565 22.170538 -5.724578 -0.31895182 0.40495685 18.073631 10.127365 15.346438 -1.4406539 -27.788168 0.8918077 10.667232 -20.17553 28.416693 12.463268 -6.558424 15.877472 7.9971285 6.4171705 -18.068352 19.262087 32.28537 4.3434434 12.678833 -0.4163249 20.572178 19.546888 1.4577852 -3.5039608 4.281309 10.289464 26.505394 -11.981845 -6.9524302 26.49091 -21.80538 4.351473 19.093576 0.6935961 -25.791492 -0.4953238 -4.854106 8.541147 23.209826 17.837917 19.721062 -9.269887 -13.026185 -1.1052163 -22.467918 -4.063363 6.425116 -13.873344 37.451916 8.243809 -12.406483 -5.418671 7.6015363 6.0227313 17.19601 -7.6502113 1.7985722 -3.4707124 15.058999 5.4282937 6.5453777 5.076187 -5.391189 0.328079 -6.7341437 -8.132394 13.132172 -4.9100137 -0.0628953 -7.6140485 0.17885159 -6.9107747 17.754494 5.278564 3.263063 -0.19717216 -6.696612 8.762827 1.4117541 -7.0846376 -4.4991884 -0.6848186 -3.8228552 -11.025099 10.865793 16.757936 9.167713 5.352811 2.5741408 -6.812156 10.708093 15.890609 5.3784437 4.2247443 -4.9534044 6.5448494 -3.0818584 12.2845955 0.6257912 8.720255 8.946814 -6.85828 -4.227582 -19.12255 -5.977519 6.0350842 -9.072687 -13.8104515 -8.050245 -5.127016 5.4851646 -5.110821 0.22690995 10.565679 0.20702943 -0.21438426 -4.111656 1.8750072 16.26615 -3.8722224 -6.1946235 -7.572775 0.3012918 -6.724824 -6.8379693 -0.9290447 9.445737 -4.258399 0.3499646 -7.9686594 -1.090457 -7.0036116 9.308864 7.554491 3.5711997 2.9185588 3.788282 15.325928 -1.9790587 -22.919472 -6.555536 -1.7433715 -8.952735 -6.631118 -2.6340516 1.1061893 2.559933 -6.481427 5.4132123 4.2375264 1.8157098 -0.61684036 0.83898425 7.815132 9.029604 -6.364052 21.736584 7.35716 2.392494 -12.409099 -0.7928112 5.134654 5.831708 -10.886111 -5.1332583 -0.648265 6.5494127 -17.550783 -1.579631 -9.142094 5.632524 -6.150548 5.0149865 -6.8487563 14.893146 -6.0218143 4.1029687 -13.462911 -4.769304 2.9776042 3.7431605 8.472864	2-hydro-beta-NADP is an NADP obtained by formal reduction of the 1,2-position in the pyridine ring of beta-NADP. It is a NADP and a NAD(P)H. It is a conjugate acid of a 2-hydro-beta-NADP(4-).
25245492	-0.92397594 2.1848292 0.37753716 -2.817407 0.2524084 -1.3527627 -3.122366 2.6895478 0.7415334 1.5662042 3.424667 -3.78021 0.81185174 6.5897465 2.2691205 -1.5223697 2.129357 -0.018718958 -6.5257196 1.4601688 -3.0904531 -2.7682676 -2.0447073 -3.5856657 -0.7216104 0.85101056 0.6438266 5.0732517 -1.9644403 -0.9263658 0.7719418 -0.99634415 2.1333761 1.989185 2.1618705 2.6173904 0.75328636 2.6145244 0.31038475 -1.0412046 -1.3026097 -2.432229 -0.3846484 -3.2295759 -1.6208016 0.39235327 3.9004643 -0.7041701 1.0321031 3.7416465 2.433921 -1.6785496 2.9942417 2.567389 0.610612 -0.5736169 -1.1536785 -2.2334588 -2.9298987 -1.3521745 -1.4249426 -2.0233107 0.8027447 1.6897846 -0.6232015 -0.20706114 -1.0627623 1.0481069 -0.56917596 1.3581885 0.23922007 0.037762925 -1.7172397 -1.5782515 -1.4207027 -0.16226299 -2.6832216 3.7744198 3.426787 3.4298627 -0.12722418 -1.7154305 1.156635 0.2687528 -0.45731688 0.35719174 2.6532443 0.22677441 4.218983 -1.2533886 -1.8095812 -0.40278512 0.9456306 -1.4775164 -0.31459033 1.0908858 0.64979213 2.1900592 -2.1449192 -0.3512499 0.6950324 -2.4151702 -4.189527 -1.51818 1.5704807 -0.18781263 1.7812958 -0.42800742 1.3753124 -0.45561028 -1.6652142 -0.68370056 -1.56823 -2.1282816 3.3460977 -2.7122295 1.5779513 -0.4767896 1.9532288 4.0516114 3.4650059 0.48795193 -4.6468725 -1.0165944 2.4353976 -3.973476 4.252433 0.84883535 -0.0804646 2.2676198 3.156138 1.3814261 -4.5384173 1.1348727 5.7412515 2.257085 0.8985646 -1.3508831 6.268212 4.9249096 -2.9246378 -0.5246877 -0.45567814 3.4307554 3.9949174 -5.26315 -0.6897243 2.4819927 -5.5311675 1.5205922 3.6766243 0.16031335 -8.376786 -0.1306646 -1.5255331 0.38293403 4.8229747 2.7171044 2.341183 -3.2185793 -2.5374072 1.2384956 -2.5306988 -2.862819 3.0261493 -3.2885494 4.909285 2.1921558 -0.82311565 0.8003951 -0.045241088 0.39182717 3.6709917 -1.9851002 0.17914978 -1.2451872 2.5823781 1.1803048 -0.7614173 -0.7510615 2.3942986 -0.93701893 -1.6771755 -1.9059539 2.9050326 -2.4585562 -1.5547363 1.8817098 0.5320663 0.9149773 4.173916 2.989011 -1.4556378 0.16593769 -2.794458 -0.15191 -2.0516348 -2.1685126 0.3483033 -0.42049116 0.4694836 -3.380472 2.0598457 2.323812 -1.4668777 0.85823554 0.3564456 -0.54065794 3.8549871 2.8296041 -0.51801544 3.5550082 1.389296 0.79483664 0.15164633 0.07906225 -0.5650826 3.3180625 1.2149862 -1.5605671 0.051655866 -2.9572792 -2.933085 1.6298056 -3.8879087 -1.5774064 3.0330567 -2.3399713 0.4052917 -2.9974976 -0.43863618 2.8710198 -0.06888392 -1.632039 0.2197629 0.27017015 0.41312122 -0.3031465 1.6776881 1.2773458 0.85847306 -2.5135443 -1.7532288 -1.0356065 2.177364 -0.2724973 1.0216601 1.3585372 -0.864149 1.3403026 0.80919105 1.8585376 1.9632034 0.15968242 -1.2087517 -1.6880795 1.411409 -5.393094 0.64805007 -2.4464931 -0.020614177 -2.7955399 -1.7546624 1.7512925 -1.8837563 0.5630035 0.43292192 0.9905561 0.77096033 2.115062 0.94886124 1.1988378 1.1901971 3.1995063 5.1500716 -2.2467155 2.1978083 1.2765434 0.46888927 -0.35154122 -2.1579316 -2.578035 -3.6245356 1.6520281 4.037069 -3.6399267 1.0230072 0.4635924 2.7112634 -0.05063326 1.8728988 0.9587027 3.1932623 -1.5656157 0.5994893 -3.4015522 0.64579195 0.7851771 1.070494 1.2240825	Pyridoxaminium(1+) is an ammonium ion that is the conjugate acid of pyridoxamine arising from selective protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a pyridoxamine(2+). It is a conjugate acid of a pyridoxamine.
41211	0.8870894 10.460047 1.0107464 -1.3481431 3.8449404 -14.5299225 -4.7614937 6.8255906 7.299458 5.591199 5.0588536 -9.631314 -4.5219283 10.41184 4.633065 -1.3949552 3.052416 -2.5347931 -18.418686 7.389348 -8.149046 -6.7023826 -12.6039095 -3.2529008 -7.4424543 0.3760856 -2.5743763 5.904041 0.73417276 -6.2469225 2.8737528 2.6674495 2.9304883 3.4586327 11.357546 0.035454616 0.7274556 6.980666 3.2550638 -4.423152 -6.87214 1.8834178 -3.0127249 -2.1287944 -6.2969446 -0.42966664 2.4626532 1.5022378 0.80590934 6.60559 7.5748563 -2.7224689 5.5432167 4.152513 7.178224 -2.219647 -1.2857912 -1.2196296 -5.3124866 -6.0322285 0.81578046 -4.4468355 4.147977 4.4489794 -4.6291933 -0.00645002 0.81077194 2.000181 0.59005123 1.9134015 -0.21869503 1.3963134 -8.196787 2.1435862 -0.924345 1.0520172 -8.636199 7.760129 2.1582968 3.4499414 -1.5997705 -4.233699 0.9737375 4.3711777 -0.57793677 0.56685597 8.532595 1.7336034 6.240892 -6.757937 -2.048827 -3.6050577 1.9845588 -1.918109 -2.5665877 -1.6502342 5.2762914 -0.4330303 0.17281982 -1.449111 3.2771645 1.2835224 -8.695165 0.21112147 4.324493 -1.2333508 3.6817074 0.65096414 2.800011 6.927849 -6.661847 0.19199766 -1.462035 -3.4039054 10.630015 -3.8825517 -0.40049025 1.661261 9.94949 6.31996 8.894475 -0.63042533 -15.417014 0.4069131 7.054295 -8.312023 15.056099 5.446315 -3.674961 7.4257507 2.5063274 3.1519952 -8.932624 10.496692 16.330183 2.487602 4.9491854 -2.596813 11.402584 10.151906 0.2697131 -1.8933345 4.0676017 6.5886097 13.311 -6.340568 -4.660996 13.340526 -12.8055315 1.7317685 10.290753 0.12054357 -13.884534 0.18088087 -2.9444196 2.9999912 12.3072815 8.569161 10.950833 -5.36102 -4.3976207 -0.72491914 -11.7936735 -3.212787 2.748807 -7.260939 19.777012 4.024367 -3.9249573 -1.9421625 3.5776165 0.8026376 9.485657 -5.893285 2.0786655 -1.649709 5.986348 0.4988284 3.7270896 2.543029 -2.8523061 -0.25108474 -1.2406075 -4.2145386 8.365604 -2.3253412 0.14758396 -3.5178688 -0.27130124 -4.5058284 10.531344 0.9030741 0.47389165 -0.7206775 -3.5342016 3.3337839 -1.9090029 -4.330038 -1.5830582 -1.4650042 1.4626265 -4.2458315 6.3595996 7.945251 3.6893017 2.7440674 0.76738566 -4.6669087 6.067098 7.292091 2.3217869 3.484417 -1.1937642 6.048439 -0.88745624 7.639076 2.0228918 5.7441573 2.4698133 -3.5756857 -1.9624709 -13.06045 -3.3477008 3.3858938 -4.857092 -7.374473 -2.0590506 -3.263838 3.3620012 -3.9958138 -1.2843806 5.387411 -0.13765615 0.57500976 -2.1833987 0.90907717 7.6193323 -1.0661817 -2.7154694 -3.2306237 0.5467615 -4.777382 -3.8838673 -0.45820525 5.729369 -0.23659761 -0.052305717 -4.4356976 -0.7423908 -3.594 4.6368675 4.174326 2.6175246 0.3601402 1.6058599 6.2763653 -1.4986317 -12.507069 -3.9636946 -1.4596093 -5.1527147 -3.3930395 0.19044018 3.1158857 0.5361568 -3.1560516 2.1651707 2.0511966 0.46980524 0.19247219 0.90140605 4.508355 4.2902946 -2.523086 13.003868 2.872201 2.257313 -5.8131447 -0.51090354 2.9587793 3.0710163 -4.8838196 -0.96987754 -0.020935565 3.7750738 -8.853235 -0.8330012 -5.195909 3.018289 -3.897226 3.4192219 -2.2102797 7.704341 -3.6757035 1.2102815 -7.0408425 -2.192889 2.103691 0.9292638 2.2386527	3'-AMP is an adenosine 3'-phosphate with a monophosphate group at the 3'-position. It has a role as a mouse metabolite, a human metabolite and an Escherichia coli metabolite. It is an adenosine 3'-phosphate and a purine ribonucleoside 3'-monophosphate. It is a conjugate acid of a 3'-AMP(2-).
76078708	-1.2470565 3.81639 -1.1566064 -5.0751104 -2.308862 -6.7720504 0.42139828 2.876114 -2.2040668 0.0046437085 2.4969645 -6.506133 0.25487047 -2.2107413 -1.7378445 -2.7591143 -1.0483569 -0.89866245 -7.321509 3.950778 -5.5911946 -6.1196847 -2.235079 -5.2754135 -2.7198687 1.9391375 2.4671333 1.6468114 -2.8169694 -5.1074452 0.56788826 -2.8258774 1.5096605 5.774275 2.993217 4.634369 -1.7279063 3.5181491 0.46531242 6.747369 -2.2496502 0.25727943 -1.8746616 -1.3145883 -6.2812033 0.9015067 -0.19065422 2.1569695 -2.9608908 4.728921 4.3025794 2.0353763 0.08015628 3.5143242 3.7675567 0.672688 2.4249556 1.724679 0.3147862 -2.67096 -0.53414154 -4.70524 5.0186 5.263229 -4.394995 3.2890291 4.5897818 2.5895221 -0.06404457 1.4101449 1.3896728 4.7422357 -5.113884 -0.8510325 -2.8757367 -1.1907707 -3.5702453 0.7491636 0.33365953 5.019125 -5.58174 -3.1875608 -1.4785827 4.268304 3.402527 -3.7336106 -0.76527524 3.5003405 4.9229345 -0.04970534 -0.9739882 -0.53096974 -0.7390348 4.150153 -0.55053127 2.6603932 1.0286973 -0.5030749 -3.5378058 0.842016 2.558532 0.94325984 -3.2629547 -3.2970119 -0.29997686 -2.3254511 -3.725106 0.9258767 -1.4721822 2.598796 -2.6659472 -3.4578884 -4.5195994 0.6070958 0.53856957 -1.5236633 0.999414 4.221877 2.040865 4.656496 0.86206305 0.61729175 -4.276587 -0.91269517 1.784309 -3.4659793 7.1349955 7.060242 -2.1139462 0.16722137 6.151342 1.6487484 -4.214141 3.3117816 5.617725 -1.2952583 -1.9493456 0.38530844 10.502091 -0.6077038 -1.0797049 -0.6961195 0.48762676 4.67586 7.0892134 -8.303018 -2.538044 3.5089104 -2.9175768 0.5797979 1.1203828 -1.310998 -5.588305 2.5980434 0.59237516 0.6564804 6.0898685 3.3457022 5.036594 -2.4196212 -6.060538 0.5670483 -1.7147675 -3.9023402 0.9647907 -4.8909893 8.417518 3.1427612 -3.0991368 0.39053693 -1.2550316 4.202486 1.9640707 0.7455141 -1.6574419 -1.8149157 9.273922 6.559553 -6.5405374 -8.057818 3.4459267 -2.3715067 -5.691515 2.9131594 5.063937 3.4553008 -2.267918 0.4430469 2.950468 3.7485194 5.1935706 5.1202765 2.299919 -4.3616734 -1.014216 0.4385363 2.7912297 2.844312 1.314912 -2.1134772 -3.9487147 -0.13987517 1.5606022 3.238517 -0.811797 -1.575814 3.696617 1.4571477 3.3528035 2.8291261 2.6049087 0.20063004 -0.021547124 0.10939491 2.9606924 2.3812847 -5.416688 -0.8220859 4.3976374 0.22674148 -1.1181023 2.5581167 -3.63409 3.2679899 -7.730753 0.36161292 -3.1935287 3.1596477 -5.0510983 3.7407374 0.45833364 3.3239818 -5.4005485 -2.6050344 2.5224104 1.0798734 2.6988888 -0.058898747 -2.0709677 -0.93873024 0.33250222 0.7002202 -0.21059835 -0.19749928 1.8941047 -3.3466475 -1.4323184 -1.8993692 -3.824645 0.8659272 5.8344483 1.7102897 -1.4656799 2.915966 -2.0010424 -0.14347889 5.016974 -2.5942507 1.0394332 0.38267213 0.2292017 -5.009959 -0.9156704 0.7025641 1.242316 1.091904 3.709916 1.3587775 4.652148 -3.914892 -1.3378011 0.077339254 1.7081351 2.7713933 5.2045345 0.6296574 -1.4244355 -0.7201104 -1.7216871 -1.528523 -4.2643504 0.84063184 1.573195 1.7703793 5.443664 -1.3263527 -0.008098237 1.3481913 3.6375608 -0.64251775 8.16951 -2.9175668 4.4124417 -3.799538 -2.4737895 -6.364179 -0.16374075 -0.26646695 4.0821085 2.2399895	Gamma-glutamylthreonine is a dipeptide composed of glutamic acid and threonine joined by a peptide linkage. It has a role as a human metabolite. It derives from a glutamic acid and a threonine.
11496052	-1.1847438 4.80052 -1.437231 -2.091937 -2.382918 -3.885088 -9.895138 1.4866164 -4.4554687 7.0204196 8.770493 -3.5980744 1.9684005 9.024141 -0.82632744 -1.7458934 11.719235 -0.17019469 -15.674304 5.9563475 -9.093765 -0.10263668 3.8141615 -11.958469 -6.6735353 -4.195481 0.99183714 12.4100895 -2.6687875 -5.1409225 -2.204857 1.0757444 5.004659 10.126132 1.3378562 4.9828753 11.794835 4.463002 -1.8737627 0.1956694 -4.5641165 1.8314359 1.8297775 -7.504273 -7.8504386 -5.5687094 11.319981 -5.840194 -1.1864498 2.3308053 10.969432 3.9714518 7.2988305 0.461488 -2.0855842 4.1275516 0.22427382 -8.545907 -4.8636537 -3.4870114 2.562122 -2.1375594 1.3699278 6.431403 -0.060328193 2.9200182 3.2837617 -1.4011469 3.351019 5.385214 -3.2516875 7.4849296 -4.572712 5.344442 -4.647116 0.019349232 -5.4866123 4.6229167 10.367767 4.853324 3.8261037 -1.9242234 1.3665109 2.828732 0.6508259 -6.036941 3.1363685 0.5371591 14.311883 -0.11557479 -6.5828595 -12.325119 2.56803 3.9444945 1.6420437 2.8884625 6.919305 -0.9001025 -4.3681583 4.7108755 2.1408184 -0.15556765 1.1632248 -2.3279912 -3.507205 4.645296 -0.6692604 -0.024783075 2.4940026 9.875725 -7.0307918 -5.4179745 -7.3692193 -5.6466312 0.41152263 -2.0820127 -0.61256075 3.5321918 0.19650881 5.1081543 3.1998875 -5.7571464 -5.168014 -4.12122 3.0937676 -11.081427 10.823483 9.045594 1.749954 9.212189 8.8629465 -6.9150786 -13.291985 7.1587644 6.8608284 6.4363523 -2.7254567 -2.589705 3.962185 4.387188 -5.9213343 2.0159764 3.7488506 7.249563 15.17591 -17.209148 -7.3460956 8.273353 -10.153795 4.6325326 6.7383084 -10.351113 -8.925545 7.881408 -3.5922964 0.8660327 2.353378 5.5138316 4.0361295 -6.123761 -1.1131119 -1.1243421 -6.5046306 -2.1064782 0.39010563 -3.6621969 16.479296 7.5042105 -7.096178 -4.287691 1.6668882 3.3023274 9.762158 -1.2059578 9.749819 -9.92051 12.452538 2.8611202 -9.680246 -0.33118474 13.228892 -0.5900192 -3.1667447 -2.0301085 6.986045 1.2347946 -11.279513 4.9904103 0.37023038 2.6959274 12.854651 1.4993159 0.02363877 -8.002706 0.3236773 -1.4894071 3.2066514 -2.0666604 0.2047404 4.1187897 0.13575925 -6.327995 2.9131715 3.5563488 -2.1793215 1.8028649 -3.4590104 -3.649119 7.708789 4.7326465 -2.2745996 7.69119 1.5031477 3.164533 8.617874 7.0153437 -7.29833 8.642866 0.13330394 0.8210444 8.129113 -8.596699 -9.478728 -6.065913 -12.825671 -0.6241208 4.2042003 0.05807033 4.185833 -0.6639787 6.171682 18.68064 0.85129285 -3.322528 -2.1409142 4.51028 -1.4650588 3.6500525 0.50883704 -2.4127443 3.809651 -1.9428432 -0.024860129 2.345151 -1.2342114 -0.8665626 7.877709 2.0438478 -10.3980255 2.8620267 2.083474 12.519983 13.76032 -1.0935149 -10.543453 0.60668933 3.5242357 -9.554166 2.4546924 -5.405572 -3.56731 2.5058887 -7.755395 -2.522402 -4.269537 -5.2833486 0.54252756 0.5193001 2.8225758 2.091447 4.5058675 -4.100273 5.6984863 10.430183 17.815401 -7.704342 -0.11226241 6.287225 -1.1702073 -2.0185437 -13.759936 -7.5356693 -15.822365 5.7685237 5.7834244 -1.3003428 1.0379355 -7.196275 4.128634 4.0974154 8.006728 5.570754 13.283746 -6.61477 4.99826 -10.75964 -0.040936418 10.099166 3.609017 5.6946464	2-methoxyethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by o-trifluoromethylbenzoyl, p-tert-butylphenyl, and (2-methoxyethoxy)carbonyl groups. It is a nitrile, a beta-ketoester, a member of (trifluoromethyl)benzenes and a 2-methoxyethyl ester.
46878581	0.5431012 7.8162756 3.0392873 -1.7193346 -1.1447883 -11.906378 -0.23939972 1.7034426 5.1148653 2.3504918 1.7766907 -3.4677186 -6.2515545 4.4400434 1.2642577 -1.4658331 1.7672585 -2.7427924 -13.330364 6.5126057 -6.08613 -8.660999 -7.116063 -3.1458757 -6.0735207 2.281637 1.011971 3.306054 0.057966955 -3.5789254 0.7298081 -2.4035995 0.753482 4.8442883 10.157176 1.4515444 -1.0513473 5.583039 -0.6877867 0.008878663 -7.4077134 1.1719253 -1.5655355 -1.4267243 -3.3163323 1.3495857 0.9209045 2.8002782 -2.4600956 8.727503 6.5228305 -1.9568759 5.345766 0.63964665 7.4252653 -0.22553791 -0.30382234 4.0102825 -3.615342 -2.1402225 2.8118293 -5.0252795 2.0804024 4.5810776 -1.4216056 0.17868857 3.5399663 1.8843554 0.1554963 -3.9043424 0.25558296 4.124318 -5.4920726 1.445728 -0.29809254 -1.8544441 -8.517126 5.7682 -0.025364578 1.5132598 -4.397127 -5.405011 -2.1795392 0.050337374 2.2297163 -1.6605985 7.3259454 2.8670762 5.701827 -1.1445504 -0.6521748 -1.7555445 -0.3123517 -0.2921027 -1.7184013 0.5005205 6.0217156 1.3857292 0.9838968 -1.1892384 6.1375623 0.70266545 -7.0514545 -2.0492678 2.9000702 0.30052674 -1.0661035 2.2671037 2.600424 2.4253256 -5.526039 0.09288484 1.5926225 -0.7640514 9.241937 -3.1945884 -3.3915617 0.87704134 6.170319 3.0216334 6.031622 1.3246782 -10.536585 -1.1312878 2.3615518 -9.025471 7.9559035 6.714427 -5.7293987 4.5274687 0.8898116 2.4474962 -6.7070675 6.9153304 11.950583 1.5429196 5.0874043 -1.8906993 9.451032 6.011551 -3.0492778 -0.3512477 1.5324601 3.469993 11.673917 -5.708842 -2.5216236 9.415797 -6.037558 1.2767335 5.408173 2.6424298 -7.47192 -0.051711738 0.55703205 3.6972778 10.095772 6.560945 8.89035 -2.8675337 -7.379051 1.9225338 -5.205602 -1.4459683 3.0888014 -2.685881 13.709708 1.8729503 -5.943887 0.8528672 4.678394 6.7712235 4.3251915 -2.6967854 -1.9751674 0.5863067 8.560019 7.057111 0.9663942 -0.92423236 -5.471605 0.31776813 -6.069614 -0.22073421 0.93168515 -2.2914274 3.1436605 -2.942052 2.7893133 0.5455355 3.5499501 5.653554 1.5184865 2.8730369 -1.5623088 3.452458 3.0854034 0.89726526 -1.3086269 -0.018175853 -1.3771081 -0.8237364 4.9744062 7.7038555 4.145936 0.75017697 -1.0115616 0.355969 2.2243896 5.5907364 2.2347553 -0.7486293 -4.3162622 -0.6129384 -3.0952184 2.6555438 -0.83026516 1.8168923 5.1233335 -2.1771407 -1.8602793 -2.350464 -0.3485523 6.0939097 -3.3294165 -6.6286182 -3.4531507 1.3420357 0.5282412 1.0679562 -0.18747774 2.9046156 1.0587727 1.2093555 0.4848922 -1.4668721 6.9043775 -0.8694608 -5.7089 -3.7019198 -0.9088225 -1.5330893 -1.2672169 -1.9517442 8.083365 1.1629565 -0.8640233 -1.8919677 -0.07020122 -0.9793177 3.3549988 1.6322298 -2.1058433 3.030816 3.7533295 3.780666 0.4041624 -7.968628 -2.6834745 2.2050543 -2.7893217 -1.9541615 2.9181957 0.06395371 2.456374 -2.0857155 3.2896736 0.66128546 4.5960903 -1.8920836 0.7249477 2.0942113 0.55401456 -2.1369672 9.136765 8.916256 0.12762907 -6.0996814 2.5350146 3.4910707 2.4337184 -2.412483 -0.82804406 -0.24710396 5.9372478 -4.936202 -3.201275 -2.581092 5.183386 1.2637688 2.993235 -2.7759452 8.9323225 -3.1539567 1.391924 -7.4291563 -2.974377 -0.9293983 5.0637813 3.4441118	D-glycero-D-manno-heptose 1-phosphate(2-) is dianion of D-glycero-D-manno-heptose 1-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a D-glycero-D-manno-heptose 1-phosphate.
91848931	-2.0635898 9.764977 5.7807636 0.36359107 1.2713976 -25.142185 2.340042 -0.9788817 15.641001 4.5448327 -1.8791751 -7.103972 -12.080434 10.155642 6.14777 -2.725043 6.449723 -9.716505 -30.277178 13.721106 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.2050831 6.614305 2.3704212 -6.7605796 2.215778 -1.1922064 4.4125423 10.64826 21.612852 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676749 -14.919445 3.769613 -2.411862 1.9644978 -3.5888467 1.0260633 -0.81063986 7.9482026 -1.18456 25.397507 8.108897 -3.349309 11.587836 0.17547323 18.08666 0.9401362 -4.9625025 10.897422 -4.13095 -2.1105661 4.8483095 -9.430393 0.4831769 6.732959 -6.5756145 -1.121744 4.0510726 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708821 6.0016317 1.5792539 -7.4808197 -18.778946 14.5426035 -2.4806962 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109304 12.039173 3.2024045 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096896 2.4569402 -0.786782 -6.3797154 10.57263 4.4618554 -0.024191007 -4.386026 10.695211 -0.5142589 -16.574554 -0.29122794 12.221345 5.652648 0.42368233 3.5835016 2.7334886 3.9864652 -8.208828 7.665515 6.616148 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029785 9.221865 12.117586 3.396108 -15.2781105 -4.696921 5.992447 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.7951472 4.718785 -12.701147 17.519434 26.729155 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.96265185 5.6210523 4.1253657 26.930302 -7.1906304 -10.440323 18.550915 -15.252853 3.3031316 12.598665 4.5629306 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.481809 22.842836 -5.5613875 -20.946596 2.0220385 -9.382184 -0.96448976 7.034372 -2.9003053 34.966328 8.239307 -10.924734 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.407963 2.4606557 14.348917 13.402825 -2.9803586 -0.24613522 -13.616086 2.661696 -12.485176 -0.47631443 1.7753136 -5.0790567 5.5634923 -11.128672 3.085444 -2.3031793 8.164759 6.5987334 2.4498444 8.263756 0.97093815 10.112075 1.5765297 1.5789735 2.1994355 2.1389039 1.7463208 -1.2668688 6.7114873 15.190017 6.910498 -1.4055619 -4.076689 0.34784514 -0.34836143 10.170877 3.3217762 -2.3562274 -10.27143 -4.705947 -6.9560122 9.837888 -2.529979 1.103887 6.3642783 -9.171962 -3.1189177 -3.2493122 0.24292322 11.618442 -4.164049 -12.765195 -11.9555435 2.1107733 6.83987 3.8187387 1.3634403 2.7606924 4.4620786 3.4438949 -3.9811432 0.8201009 14.689736 -0.3664475 -16.004538 -7.3605576 -5.6728415 -3.7692313 -2.1091952 -1.1593832 11.165529 3.496818 1.292162 -8.9001465 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.46615 -0.5014715 -18.401396 -9.218423 4.7924 -9.835399 -7.0151844 3.692604 -0.102335125 2.2739282 -5.360998 9.6117735 4.8704286 10.340719 -1.1075387 0.8502352 1.7847211 0.47953257 0.2612836 18.720427 18.864527 -0.71344286 -8.496692 8.579223 7.4902472 2.326954 -4.950394 1.59944 -0.8483984 11.908119 -10.640168 -7.5221286 -6.212194 14.596338 5.0028596 3.7617486 -6.51844 21.487717 -1.0365297 5.612374 -16.556736 -2.1216745 -4.942772 9.6094475 4.8768287	Alpha-D-Glcp-(1->6)-alpha-D-Galp-(1->2)-alpha-D-Galp is a trisaccharide consisting of an alpha-D-glucopyranose and two alpha-D-galactopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds.
5706737	1.9832311 6.120957 -1.9477233 -3.199917 4.9565673 -4.1053486 -7.8458943 2.4946346 -9.731241 6.1083183 10.276826 -7.0627513 3.7367008 8.406108 4.930426 -5.3391986 1.3700317 0.60607135 -7.182194 4.751045 -3.560823 -1.9617659 -0.7933448 -6.123788 -0.16219333 2.0890677 -0.79828477 6.268353 -1.212932 -8.573822 -0.38995057 -1.5454303 -0.33067757 1.891996 3.4170887 2.8928723 2.6290016 5.167246 1.382154 -0.615055 -1.9427537 0.52841884 0.9043683 -3.7440526 -0.21337958 0.24482936 6.565883 -5.5538588 -0.8225341 -1.8085339 7.184384 -0.8540859 2.6141732 2.6970923 -1.4640052 -1.5197235 -3.645339 -3.8850293 -2.8357527 0.58842385 0.6341719 -0.58766145 -1.6820691 3.111106 -0.14925471 4.443678 -2.6247451 -3.495228 -2.7888043 -0.46871763 0.055765353 -1.911781 -3.9466052 0.18199188 -2.738042 -1.0638926 -5.0146885 5.3491287 6.6669064 5.055302 4.316214 -1.6305025 0.82357943 0.6266644 -2.0705147 0.03873539 0.14854717 -2.0538719 6.7374573 -2.2004228 -1.0040665 -4.70375 1.9537659 -1.168961 0.435568 0.3645872 0.48186037 0.023358554 -4.1269403 1.9067545 -1.1341656 -5.04789 -2.9747703 0.38795987 -0.855443 4.0234566 2.5566404 -4.6637154 1.9717772 4.002971 -3.5200427 -1.120674 -8.345864 -6.4801655 5.354922 0.19430321 3.7174575 5.334654 0.10974148 6.999672 6.1401534 -4.5447726 -1.4469687 -6.16014e-05 9.024726 -11.1174755 6.42803 5.5507402 1.3936876 3.9491584 6.1356516 -2.0147552 -8.002483 2.1035697 6.307233 5.346225 -1.1409769 -7.265462 2.2054684 4.569707 -2.7166069 5.0044007 2.3256016 -0.10787335 8.089086 -6.787309 -1.363255 1.5717686 -4.268393 1.2920094 6.976036 -5.9834023 -10.989588 2.6516905 -2.579355 -2.2937133 -0.18797292 -0.7168587 5.223593 -7.151524 -0.20905703 0.7961051 -3.5672033 -1.5223727 8.751882 0.9099385 7.875819 6.205187 -2.3164778 0.32297796 3.2890353 2.3793108 5.298352 3.165896 2.0379615 -1.6963872 6.9222627 -0.6127346 -7.493674 -0.22022013 5.650341 0.75303954 -7.57401 -5.5017314 3.0247035 -1.4357253 -9.970637 2.8637128 -2.9241018 -1.6116316 9.154279 0.16668618 -0.7259413 0.9601022 -0.48504204 -1.8597661 4.9397836 0.50574327 1.8158286 1.5952771 4.2175612 -9.389848 0.25096926 1.0902343 2.3987477 1.0460569 1.1843439 -4.106366 5.754185 0.6651301 -3.4315627 8.428574 7.565775 0.44147962 5.4084306 2.064625 -0.813095 1.3907098 -0.7430653 -4.5083075 1.8175092 -6.674457 -8.107322 -2.2982256 -5.0441656 1.2599803 3.5751638 -2.6208868 4.333948 -2.7706728 4.196294 7.488568 3.2372873 -3.795824 -1.2929026 -0.90627456 -4.0759783 -1.0466311 -1.6816176 -1.1490579 -0.14921024 -4.978354 -1.749375 0.028256357 -1.7760135 -0.5108956 4.18198 0.24828017 -5.1893835 3.0626984 0.9871251 6.6219487 5.442371 -0.20698157 -1.1501379 -1.3081502 4.5024433 -0.948735 -2.3995428 -8.4257 0.8271233 -2.9792552 -8.274732 0.11245039 -3.0256214 1.9906787 0.22118315 1.2494211 2.4228094 4.140599 0.95387024 -3.0621543 3.828042 7.037485 4.740248 -2.6179953 2.4769998 7.8462343 3.22025 -1.3811345 -6.3730974 -4.2465587 -2.9452853 7.3347664 3.1013725 0.5063487 7.1451316 -2.6472838 1.6730525 2.953669 0.84460616 3.7291358 4.90074 -1.2684175 4.834492 -5.1492662 1.6650294 4.2130046 3.2051642 3.3436692	4-(4-diethylaminostyryl)-1-methylpyridinium iodide is an organic iodide salt consisting of pyridinium iodide having a methyl substituent at the 1-position and a 4-diethylaminostyryl substituent at the 4-position. It has a role as a fluorochrome. It is an organic iodide salt and a pyridinium salt. It contains a 4-(4-diethylaminostyryl)-1-methylpyridinium.
6581	0.2330043 1.0906805 -0.38800153 -1.1974559 -1.6810975 -1.0126331 -1.086212 1.0953112 -1.273756 1.7874595 1.2343166 -0.6142466 1.0856285 0.6272634 0.0371603 -0.12793328 2.4233294 -0.72032404 -2.0486135 1.2801317 -1.0563861 -1.0631723 -0.7319274 -2.2615104 -1.4930303 -0.77484477 0.85192406 2.2475426 -0.9214305 -1.075534 -0.6480855 -0.21561211 -0.18478517 1.6872597 1.834214 1.1774424 0.16826788 1.7174095 0.3028084 1.2799351 -0.68980706 -0.21514148 0.5150933 0.04502912 -0.7986816 -0.29016092 -0.31352696 -0.3971508 -0.7480166 0.66056705 1.315605 0.11267316 0.650945 1.3307616 0.4703925 1.1287904 -0.35283738 1.4823745 0.36636257 -0.37743393 0.42820698 -0.3331695 -0.3509881 2.3402221 -0.64931554 0.74515253 0.7101821 -0.09487489 1.9028356 -0.90499985 1.6865175 1.2943114 -1.3773329 0.08908744 -0.5227513 -0.46000588 -2.3811686 1.1931369 1.2244599 1.6803854 -1.3206837 -0.82916886 -0.12554818 1.6357037 0.80787814 -0.7743263 -2.0178704 0.104632944 1.0221304 -0.1717498 -0.76909775 0.9041538 0.6411875 1.7136226 -0.5232434 -0.4487915 -0.04433731 -1.4460446 -0.86932373 0.13682842 1.3401498 -0.7915792 -1.3301318 -0.9862263 -1.16291 0.5768872 -0.9357393 -0.48363787 0.41145152 0.661828 -0.12086959 -0.6698713 -1.7619547 -0.68148685 -0.8045821 -0.8453247 -0.9077941 0.76148224 0.88735545 1.4372436 0.581689 -0.16513094 0.39655286 -0.8562505 0.49310854 -1.117099 0.8277963 0.4488185 -1.2121083 -0.14502364 0.041957304 -1.2739272 -2.441998 0.770678 1.4626542 -0.031781033 -0.053036362 -0.3123036 3.1338205 0.8037793 -0.41231942 -0.43278927 0.12995623 1.3322777 1.6744936 -2.617967 -1.2775656 1.3660318 -1.661835 0.50619686 -0.8890891 -0.35743192 -1.6596802 1.3417661 1.688453 -0.2835638 0.27218923 1.9418049 2.3496296 -0.8793599 -1.5937052 1.0100043 0.4608425 -1.0191209 -0.19017288 -0.20744061 1.4696152 1.5963111 -0.5224187 0.30894747 -0.4763567 0.8093917 -0.14990573 -0.5074138 0.05138629 -0.17555216 2.371721 0.2865547 -0.10504627 -0.19064203 1.2640033 -0.8749441 -1.1204126 0.4433604 1.9866703 -0.065414846 -2.9214153 -0.6167058 0.28915006 0.16548817 2.690703 1.2531397 0.8153453 -0.547626 -0.24462597 0.999892 2.564494 -0.10412234 1.2662834 0.14176835 -1.210779 0.1166966 0.97742057 1.1749797 -1.5107498 -1.1299564 0.98806226 -0.9869004 1.0593654 0.35116953 -0.047299627 1.2064475 0.3801233 -1.1399204 2.075578 -0.7806159 -0.5363387 -1.8687773 1.6310269 0.21488667 0.077996545 2.462952 -1.5005249 1.7784857 -2.5477078 1.2544605 -1.0111665 1.2429544 -0.6871656 0.5787139 -0.08452403 0.24759585 0.34773842 -1.325243 0.3805765 -0.12907487 0.9843739 -0.6836879 -1.4343425 -1.1693245 0.18185945 0.36413637 0.34618548 -0.9039714 -0.2584776 -0.3599823 -0.21949811 -0.2443835 -1.0976598 0.29652268 1.256897 0.70320785 -0.5192637 0.10213877 0.6329885 -0.22099067 2.101262 -1.2403365 -0.19929996 -0.80485475 -0.285216 -0.8543468 -0.9236623 -1.7822579 -1.5389379 0.55481106 2.0376737 -0.13749354 0.69177413 -0.5269213 -1.4749926 0.22136857 1.0484475 1.3563302 -0.2764829 -0.02943638 -0.19640109 1.2373648 -0.14454645 -1.0263897 -2.887022 0.49044478 -0.523738 0.04061147 -0.3818225 -0.6225456 -0.53008854 -0.88312376 0.83996284 0.5025263 1.5198224 -0.6535502 1.3920009 0.43582904 -0.30429578 -0.68653244 0.35352343 0.15897432 0.8871858 1.4426197	Acrylic acid is a alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group. It has a role as a metabolite. It is a conjugate acid of an acrylate.
439875	-3.4744687 3.9542062 1.6271752 -3.9252095 -1.5579312 -13.42459 2.0068069 0.3438081 4.4929953 1.4699414 2.700714 -4.9536476 -2.8733494 0.8109538 0.6893391 -1.9240592 1.3697375 -5.860827 -14.004692 7.5010734 -6.76051 -9.8600235 -5.969764 -5.872709 -5.399949 0.20094961 4.0271497 5.7417517 -0.67092013 -5.838384 2.4437854 -3.3436441 1.1843965 7.878345 9.081044 3.615432 -2.6445663 6.1715293 1.2106866 3.990977 -4.926896 3.106662 -2.6401749 -1.0232711 -5.606845 -1.6663651 0.71186596 4.3090415 -1.2175945 12.423296 6.9035225 -0.21615392 4.906849 2.9235854 9.950678 -0.64463943 0.46501878 6.471201 -1.7848097 -2.8391519 1.8410999 -5.232344 4.612173 5.5191884 -7.0170965 3.2017443 6.300601 3.4046292 0.64426917 -2.8138754 0.6534816 5.4437923 -9.730488 0.8374455 -3.0418556 -3.4540443 -11.59489 4.093508 0.81926215 4.8931885 -8.445265 -4.684011 -4.743317 4.0944414 4.4881854 -4.609581 2.551572 3.980906 7.7513914 -0.6935003 -2.3895848 -0.5484048 -0.81890076 6.3461785 -2.0891728 0.03676945 5.148784 1.1768777 -2.5133069 -0.88438165 6.071819 -0.07216498 -7.822304 -2.027255 3.29437 -0.9581697 -4.098626 0.5310287 -0.8661547 5.0515056 -5.9189935 -1.1364248 -2.1351113 -0.00013710186 6.022272 -5.3685336 -0.85661846 6.1597824 4.7454867 6.396285 4.68857 1.4373885 -5.987765 -2.6438596 5.244727 -11.479662 13.610315 8.445246 -6.407476 4.895577 4.3690667 3.7080557 -10.797705 11.7675295 11.776687 0.92753625 0.0056004673 -1.8578087 14.753292 6.508727 -4.2730308 -1.6433015 1.4432604 4.7327895 14.378361 -9.709457 -4.4016724 9.846064 -8.070082 -0.3998002 3.6118445 0.7802868 -7.901475 4.6691976 1.8567024 1.037608 10.995064 5.6930265 12.467544 -4.1418715 -12.616171 0.079715274 -5.9584565 -3.70842 2.3492699 -4.2681856 17.468607 6.284361 -8.700525 0.033288367 2.752842 8.167534 5.286827 0.6402883 -2.4000115 -2.8629513 12.562966 11.492139 -6.324334 -6.5692625 -1.9321686 -0.06722352 -6.7149897 2.9609869 2.895048 0.34132355 -1.0257978 -2.0955286 3.4810915 2.190036 7.1519084 4.6926975 3.5191698 -0.23787723 0.5598579 2.1289053 3.371769 2.1395333 2.1346223 0.5863135 -2.3931508 -1.1586908 3.2622216 9.197345 1.0698723 -0.59930825 2.9004722 1.3109266 2.097 4.641897 1.8542168 -3.0154207 -3.8313112 -1.3733616 -1.4544858 6.174909 -4.4258256 0.016600557 4.9842577 -1.4669935 -1.0424119 1.8898842 -4.1128273 6.407217 -5.8517365 -3.407999 -5.7678657 4.416844 -1.6513251 5.7869496 0.89129555 3.3611546 -3.5939522 -0.6244147 0.6127364 1.1179088 5.216783 -0.47274616 -8.106945 -2.1606383 -0.4224233 2.0526826 0.24447642 -2.4774973 4.743405 -0.68785024 -0.16240183 -3.6600807 -4.4284997 -0.86796594 4.9417353 3.0131001 -2.819819 3.9665442 0.50997674 3.2036142 2.5854664 -6.7714725 -0.79140097 3.4428983 -2.0926385 -4.896738 -0.082515776 -0.85831183 1.2649568 -0.61791986 4.629105 4.672922 6.9967465 -3.8557603 0.84576166 -1.0735159 2.0176606 2.7633095 10.284117 5.577627 -1.236959 -2.6194851 2.1520064 3.1202297 -3.5405853 0.2545204 1.5224793 3.0922725 7.609688 -3.9354486 -2.5432107 -0.8885064 6.5637364 0.85371286 8.051102 -5.1334167 11.16854 -5.05239 -0.14667243 -11.789427 -3.1617827 -1.5206716 5.858858 2.818096	N-acetyl-alpha-D-muramoyl-L-alanine is a glyco-amino acid compound consisting of an N-acetyl-alpha-D-muramoyl group attached to L-alanine via an amide linkage. It has a role as a mouse metabolite. It is a conjugate acid of a N-acetyl-alpha-D-muramoyl-L-alaninate.
46878358	9.144278 3.8128448 0.73563343 -3.444743 -1.7439787 2.5733926 -4.5575004 1.4957561 -3.5296693 5.7988214 7.132449 -4.742329 -1.0466253 4.079438 -2.0911934 -0.93469673 8.102461 0.7667955 -1.9725472 4.118422 -3.4343462 -0.3879186 -8.8759575 -1.6749293 -3.9159577 2.421699 0.5370479 9.823875 -1.1877203 -4.6079283 3.8312 -1.3765186 -3.8616598 4.6837773 10.153165 -3.5665095 -0.093596965 7.22579 -1.3999813 0.008224741 -6.8700113 -0.76905423 7.973552 -1.7625072 -1.1235987 0.19671719 1.2868353 -1.664323 -4.4266386 3.3917227 6.3820267 -2.8492265 0.8753468 0.12670527 0.6981945 3.504654 0.6057 4.413905 -3.7040935 0.49690312 5.621776 -6.2192707 -2.104481 10.136476 2.0333188 1.6831863 -1.0861882 0.28952736 2.7938342 -0.06247741 -3.3845987 -1.5803038 -2.681375 -0.9122823 2.324095 -2.1702473 0.25073424 10.69415 3.860676 5.347252 -5.3509965 -2.132816 -1.4631873 8.820182 3.2104414 -6.268251 2.011495 -2.1480496 13.542559 -3.7378287 2.4352512 0.4356948 -3.1199996 3.2291648 -3.6763725 6.885992 -3.1231914 -1.2977281 -0.78394324 2.1572459 2.1721013 -6.759515 -6.4014387 1.2506037 -0.9059711 3.7227266 -3.4379337 -6.118958 -4.37642 8.177433 -4.14253 2.382668 0.7927649 1.2838018 7.469522 -2.2465582 0.80922127 0.103083074 3.735024 7.083641 2.498383 2.4821837 -4.4653254 -1.1576676 6.1611276 -9.971736 9.430395 1.6269739 2.2061827 8.110433 5.229108 -0.070375055 -11.299467 8.637287 7.5095825 2.7094162 6.0346694 2.9319596 7.1613255 4.4479074 -3.1656241 0.43108544 1.4053156 3.133576 0.29619175 -3.4645946 -5.1296997 9.401377 -1.1449982 3.5065823 -4.0908747 1.8064735 -4.9850993 0.8763289 -0.31921512 -1.4535648 3.0370395 3.5361757 7.627515 -1.9207226 -5.771503 -1.1433045 -9.991356 -4.4281754 -3.7258954 -2.973897 7.656446 6.2456713 -4.0991783 0.3912124 -0.07641685 3.7258387 1.961859 0.3334876 -2.9116688 -0.1699105 0.2992879 5.7845955 -6.24142 -1.874923 -0.070939586 3.4195938 -4.795793 1.3393481 3.7910018 -1.5157762 -0.26652855 1.3473172 -1.1672945 3.2563372 5.2787843 7.140715 3.1701365 -1.2659907 -1.3979745 1.345462 3.0373592 -0.07681724 2.2576952 4.9805565 2.4214375 -0.3190533 3.1517985 7.0396037 3.5445108 2.4459486 2.0638587 1.7576911 -2.2585883 7.966599 -1.7214004 -4.2062817 -0.37274745 -4.1330667 3.993857 1.6210976 -0.7623651 -8.010361 -0.1442188 3.7441034 4.8512516 -1.9211986 -3.870204 -2.3057895 -3.9672685 -4.8265724 -3.9387987 -1.4804786 -0.1219501 4.655776 -2.639779 -2.7174745 2.6952257 -0.7568907 1.8671888 5.241766 4.010852 0.29975018 -1.7458298 -4.076828 -1.2636157 -2.6666632 -3.0277824 0.19622213 -6.0558934 -0.9874529 3.344894 3.482142 -4.755504 -0.9535959 4.790287 3.1364837 4.65052 0.9749731 0.09141997 3.7736151 3.6386485 -5.878971 0.024180204 -5.0047197 -3.8412557 3.070397 -4.4878087 -2.7610378 -1.1356683 -2.9504488 -1.6715505 -3.638129 8.452258 3.223717 0.3052004 -2.9046898 1.0632044 6.279963 6.872498 -3.4244094 -5.207386 -3.8927157 -3.3884969 -6.9457154 -7.041701 -6.1258492 -5.5187216 0.043905318 2.6536026 -4.7646794 -2.530302 -5.3689175 5.3998575 2.8607268 3.41538 0.82925594 7.22755 -0.13278927 0.9250478 -9.16807 0.60218 -1.005923 -0.65553576 6.5877166	Dicyclomine hydrochloride is the hydrochloride salt of dicyclomine. An anticholinergic, it is used to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as an antispasmodic drug and a muscarinic antagonist. It contains a dicyclomine.
91472	8.189141 4.1579447 -1.5060605 -2.0606403 -6.279678 0.033871382 -5.009324 -2.9964745 3.057637 10.000645 14.140824 -9.646105 -3.9033866 16.342518 3.628447 -0.03714256 18.61718 -2.6642303 -9.419777 4.862979 -3.8421974 -14.550751 -9.5647745 3.90196 -10.380314 3.9071999 -2.743559 18.68212 -0.2516831 -9.683933 4.033587 3.5709548 -3.5777218 7.26707 14.374294 -0.65969217 -1.6756408 5.744681 -6.853073 -0.56115973 -8.020164 5.630397 19.76362 -5.7572966 -3.1854994 -0.9850781 1.4490398 -2.076391 -2.641967 3.647059 6.427239 -8.802816 4.6634974 0.11140746 0.63753676 13.936843 -1.0918458 11.128731 -2.04673 -0.21364512 9.936238 -9.2827015 -4.3508673 18.532057 -5.3078866 -5.9556813 3.3907616 5.602748 3.0409508 -5.756708 -9.720385 -1.7269478 -9.3208475 -3.7390547 8.241101 -5.0814886 2.9476733 14.508074 5.522893 6.347639 -3.9389257 -1.8512805 -1.0206403 11.198478 2.9454107 -6.0286326 3.455853 -8.90368 15.044008 -4.8889008 6.4376707 -1.7506661 -7.2357483 3.2343595 -1.3079252 8.994647 -2.5275517 6.229122 -7.225682 -4.4719343 1.1476223 -15.772101 -6.068277 3.2724588 6.780369 8.856397 -9.156603 -14.023582 -6.1510015 12.347935 -10.879233 7.8675804 3.6024494 -2.5596898 9.661164 -7.0119576 0.18836217 -4.108961 6.585868 11.3551445 3.3338253 7.288163 -3.8526478 -3.0959823 13.468762 -14.332931 12.034137 2.1587903 -3.073236 10.180805 0.2158697 1.3665752 -13.155035 2.0528753 9.305728 6.698467 5.3868246 4.628878 12.547853 9.838016 -7.8759756 -0.49379998 1.6644934 6.5634704 -1.2375877 -7.70458 -10.016621 6.279987 -3.6924045 -2.2726493 -9.695103 -2.3609176 -8.354385 3.8551896 7.8967214 -3.391675 3.9895039 4.991885 9.758537 -6.266658 -3.9441466 4.013876 -8.236759 -3.7041168 -16.548695 1.6169398 10.4876585 3.0234323 -7.4855 -5.790454 2.3954256 8.24265 -1.4900308 1.3926563 -5.0675316 -4.526626 -4.789427 8.417036 -2.2018008 3.4672818 -7.4959974 6.0077734 -9.597057 0.32899415 7.4908304 -0.25498784 -8.264561 3.9670722 1.9436228 1.5802037 9.807921 5.6113944 6.101046 -10.012935 7.3457503 0.4886198 9.697844 -3.2970102 2.0828629 4.2585254 4.4344225 5.957437 6.153408 11.054162 5.018031 6.9666104 8.844714 -0.66897964 3.1270297 6.398785 0.99190676 -2.7115018 -8.572661 -9.697933 4.876381 0.71099937 1.8904662 -4.350155 0.31824675 5.358295 8.27146 -6.646064 -7.393839 -2.6409717 1.0071696 -12.597077 -3.0723052 2.083213 1.3730011 8.829046 -2.7718675 -0.0021525417 5.5889473 -5.8329854 2.6248395 4.625247 4.154801 -1.3066096 -3.7034953 -15.205316 -7.0875397 0.73854053 -8.580171 3.3634555 -10.533326 -3.5897508 -0.78065735 10.732141 -5.5821834 -7.7881355 1.921572 1.4807218 -2.7334745 0.8156662 0.29194725 12.108504 7.4188194 -4.8738694 4.284829 -1.9974047 -11.986351 3.7945046 -9.801558 0.03219731 -6.379326 -7.3708124 3.1128697 -1.9579006 7.4741406 -3.7543359 1.2536207 -2.8973458 -4.574115 14.430017 8.3353815 -2.013196 -3.3290684 3.128716 -5.105564 -9.424037 -16.018934 -5.0239806 -0.99038965 1.8356006 -1.900511 -7.211203 -16.288424 0.9567616 13.324289 6.172463 6.3005295 -2.7423518 16.2834 6.2793193 -7.299791 -16.441334 0.8697543 -4.4390306 1.0108671 8.710393	Friedelin is a pentacyclic triterpenoid that is perhydropicene which is substituted by an oxo group at position 3 and by methyl groups at the 4, 4a, 6b, 8a, 11, 11, 12b, and 14a-positions (the 4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS-enantiomer). It is the major triterpenoid constituent of cork. It has a role as an anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and a plant metabolite. It is a pentacyclic triterpenoid and a cyclic terpene ketone.
177577	0.29820225 0.26819026 -0.46538538 0.12874392 -0.16866553 -3.288488 -0.7619723 1.2207578 0.5494648 1.8706334 3.4919698 -2.1596377 -1.7109396 0.992886 1.4591129 -3.0916486 -1.327142 -0.86653376 -3.0733516 1.4429224 -3.549526 -0.79762775 -0.90823364 -0.46060473 -0.16459142 -0.8524098 0.11709526 0.18556048 -2.9409573 -0.33328667 -2.0107384 -1.3141603 -0.5104851 2.0354466 0.25635839 0.843887 -1.2020198 1.6303743 -0.973668 0.26124665 -0.7288114 -1.0883605 0.6211199 1.603501 -0.9852352 1.0080676 2.9747221 -2.1444573 -2.8478713 0.90361184 1.8347979 0.6804809 2.9384212 2.3798084 -0.28897417 2.2023604 -1.8260404 0.47252986 -1.923291 -1.0546908 2.5914774 -0.15467246 -0.67229223 -1.2415341 -1.9152055 0.46943796 1.450401 1.7093326 0.20983306 0.082367055 1.252108 -1.8154378 -0.70942134 -1.0360591 -1.206118 -2.2942154 -1.6957941 1.3346243 3.3451574 2.6451511 0.9323655 -2.1997962 -2.473443 0.7228199 -0.499697 -1.1363691 -1.6711233 2.5328438 1.6903331 1.5215399 0.03391494 -0.11088982 -3.1786852 0.75907487 -1.4172726 1.4593842 4.286623 -1.2263054 -0.72276884 1.5758628 -1.4909927 0.16295505 -2.6917067 1.1894569 -0.081027225 -0.64547443 -0.8697549 -1.2584542 1.4163761 -0.36865956 -5.0508122 0.7916453 1.9216421 -0.88161147 2.2095156 1.2390823 0.26220238 -1.1489837 -1.0695076 3.0216641 3.2037382 -0.9565214 -2.8982573 -2.6222253 0.7368061 -0.12905791 2.261224 -0.84943545 0.72238344 1.1126555 0.46857432 -0.8084241 0.24744543 0.86273986 0.07296175 -0.40002826 4.3079133 -1.5593448 0.8956345 0.8472289 -1.8574399 -0.18262047 -0.009364221 -0.40178138 3.3891091 1.0799356 -1.4181437 2.3769825 1.1213584 -0.77872956 1.6344324 -1.9602103 0.62915516 -2.3946102 0.34596187 0.608966 1.4459901 -0.9460327 -0.3219126 1.5580072 0.055001125 0.30108967 -2.4844341 1.9640064 1.0154108 -2.3268907 1.4649434 -0.22706437 -2.3126564 -0.5427745 2.4255116 0.91785395 1.6670142 -0.19440073 0.01298175 0.64736503 2.807246 3.5252712 0.9503192 -0.8592984 -0.34159195 3.3982227 -1.1337138 -0.64976037 -0.2213589 0.8821714 -0.07741475 1.4344833 2.0425527 0.46318346 2.1428115 3.203511 1.3221725 1.9410584 -2.5068774 -1.3538827 2.7554307 0.28452733 -0.8969636 -0.39307994 -1.8799016 -4.0539002 3.2854915 3.7533195 0.5832062 1.1320752 0.2255018 1.1062322 1.8755438 3.4930623 -2.5784285 0.4117345 -1.3039732 0.8158382 1.1733673 -0.8901894 0.31450647 -1.0600978 -1.5952699 -0.19484138 -1.1633822 -1.8500762 -1.6416111 1.2634917 -0.067814745 -3.3930318 1.2135105 0.36921787 1.4937961 0.010418221 0.598308 3.1362293 0.107439235 2.3802345 0.46118402 -0.019819647 0.97758144 -0.06690648 -0.6554284 -0.6151999 1.5002098 -1.9630172 -1.5817964 0.29629585 -0.31172717 0.5656847 3.0778506 -0.11404904 -1.059894 -0.58458734 -0.109762155 1.6022502 1.3512522 0.6692475 -2.1829462 -0.10885729 0.06549168 -1.7669163 1.526414 -0.4218597 1.4575521 -0.752256 1.7285041 1.229747 -0.11504927 -1.7226142 -0.30850488 1.7798696 0.79782605 2.2667482 1.5666262 -0.5052571 1.3435494 4.233547 3.6535816 -0.5293304 2.5707412 -0.77933544 0.8611287 -0.9785301 -1.5299516 -1.9300752 -2.852512 1.7424946 4.7946587 -3.4987924 1.9179474 -0.50925046 2.1895866 0.91242796 4.9865665 -1.9719391 3.0057282 -1.3473641 -0.40322217 -1.9311959 -1.7929147 0.9631631 3.769469 0.321021	Manganese(II) sulfate monohydrate is a hydrate that is the monohydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.
443051	3.83854 11.893677 -0.68792856 -0.10275747 2.3014202 -12.644585 -1.1913719 7.536797 6.9799995 5.5991616 5.442933 -7.4703407 -2.6902506 10.282419 1.8367246 -1.7595383 5.4087353 0.10620902 -18.444809 9.292862 -5.9791765 -9.276063 -10.632059 -3.7173648 -8.172112 0.96483386 -1.562207 8.237071 -1.860662 -5.591328 0.19571987 1.8709099 3.35447 5.6996264 10.989949 1.8927717 1.4217145 6.66987 -1.1540444 -4.490671 -5.9301815 4.4072704 -0.797079 -3.5453103 -8.022793 0.90282685 3.7770178 0.65587676 0.41924894 3.764339 8.203932 -3.5502036 5.188939 4.437194 6.8635855 -2.8560112 -2.7053874 -1.8600361 -6.7748866 -5.88122 2.3632064 -3.8548748 4.9066734 8.379699 -3.5743225 -0.4637962 0.38209045 2.2461655 2.8116913 0.5633087 1.1694 3.6349778 -10.028555 4.0798798 0.8945452 0.39355892 -9.29139 8.830192 3.1728368 3.1272354 -2.332818 -6.0326796 0.49189147 1.983859 -2.3819754 -1.0135611 9.5813265 2.253166 8.493627 -5.939102 -2.39736 -1.5765481 2.7791407 -0.7915345 -4.2829776 0.6282484 7.685379 -1.779307 2.2011175 -1.6176304 4.7971363 1.7998887 -10.6754 -2.0097017 2.9198213 -0.5271435 3.11567 -1.2149093 3.0925944 8.08971 -7.0786333 -1.7821221 -0.9218645 -1.8446364 11.075474 -3.9254398 -0.9456443 -0.3980219 7.679564 5.177881 8.079285 -0.029363766 -16.002707 0.3166005 5.98502 -9.471927 13.222405 7.293448 -3.272419 9.347875 4.473311 3.6481316 -11.528701 9.473505 17.282715 1.2425493 9.238826 0.95396465 11.074902 10.115296 -0.123045236 -1.1024222 0.13259977 5.80332 14.180768 -6.507926 -4.5396047 14.610836 -11.50789 3.290498 10.409817 1.2766427 -15.626104 -0.9605676 -3.1774046 5.5318174 13.152219 10.603464 9.948484 -5.680144 -7.0675035 -1.5689802 -14.422019 -2.6608675 2.1668923 -6.9391546 18.55648 4.124919 -6.6754 -2.6335752 5.392608 3.860564 9.383037 -4.3428254 -0.7918405 -2.1797442 11.478416 4.626655 4.375672 3.8552582 -3.067968 -0.4344573 -3.3315947 -2.1301033 7.060818 -1.2629796 2.4270933 -3.6696393 1.2431862 -3.0983827 7.7285247 4.3425837 1.8454337 -0.91959524 -3.297499 6.6373763 1.0647666 -3.5600083 -3.9647198 0.18410194 -2.741531 -5.7060156 6.698905 7.303968 5.5402226 2.6897576 0.20879683 -3.8847947 5.972163 7.4368277 3.1904864 3.3676195 -2.49766 3.6314619 -1.6929989 4.9194126 0.16727848 5.710174 4.7660637 -3.9075646 -3.9049685 -9.140792 -3.141436 5.0560427 -6.05605 -7.8254166 -4.1206355 -2.101075 1.8684484 -3.5799458 1.316236 5.1075583 0.02980934 1.6291221 -4.002038 -0.24119061 8.327451 -1.9155487 -2.661549 -3.9923131 0.8211754 -4.708199 -3.6109838 -0.86172915 6.1791353 -1.5824076 -0.1721344 -3.020383 0.6747079 -1.254255 4.0899234 3.9822505 1.5425675 1.1741755 1.3958305 5.5836 -0.17547709 -12.414229 -3.7142582 -0.93404937 -3.8280354 -3.3250873 -2.2817402 1.8306004 1.8139304 -3.9328883 3.376928 0.30871773 0.6175575 -0.7030738 0.946284 5.0237694 4.6675406 -5.0169168 12.449915 5.725177 1.7522054 -8.99724 -0.47396332 1.9787973 3.7002084 -6.4630437 -4.1622453 0.30968875 3.6076279 -10.267319 -0.1657473 -3.5933046 3.8880455 -2.0070822 1.0773747 -6.1219487 10.2194195 -3.3827057 1.0321226 -7.853413 -3.0480993 2.7703032 2.3921175 4.9980044	2'-deoxy-5-hydroxymethyl-CDP is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that is 2'-deoxycytidine 5'-diphosphate (CDP) substituted by a hydroxymethyl group at position 5. It derives from a CDP.
5282747	2.4416234 2.6915135 1.1034579 -5.464807 0.85952216 -3.960897 -2.6726823 4.094154 -5.1866064 3.3110979 5.7546787 -6.659527 2.3275018 -2.2714884 -0.7610159 -2.987189 -0.013653308 4.326481 -7.4862022 -0.052467242 -3.3666189 -2.9272642 0.92169 -11.100674 -2.3674288 5.7146187 1.0900624 8.064292 -4.879135 -4.561642 0.36725488 -3.496905 -0.5242238 4.9333653 6.3297524 5.3281384 -3.176765 10.383551 -1.1660686 5.8700104 -1.3240694 -6.596305 -0.589576 -1.658113 -7.1845307 0.67546594 -1.9987898 1.7614627 -0.69212073 4.2843256 5.389082 3.2378156 3.8377588 4.55613 2.7731352 -5.402006 0.3864195 -0.1692374 1.1858655 -2.7879837 -1.0139318 -7.779415 0.4127273 9.984918 4.1579113 0.75536716 -0.5690727 -0.476639 3.2108402 -3.049526 1.032061 -1.7475542 -4.061275 3.8128917 -1.7295562 0.21182883 -1.7473557 5.1921196 2.072745 1.5990026 -5.2858157 -1.416015 0.49261162 6.569123 1.5173471 -0.8709483 0.07808226 1.3376486 8.807321 -4.744184 2.1427364 4.7550163 5.188409 -0.6236289 0.23575681 -1.2550732 0.6075295 -0.90966606 3.181581 5.646089 4.1483483 2.8695614 -4.151178 -0.5191178 -6.3641267 4.880572 1.0480063 1.1936393 3.1169853 6.585882 -3.150676 4.311479 -7.164289 -2.8261755 1.1691989 -1.0716602 -1.9639707 4.7470956 5.0157876 8.093895 9.3023405 2.389262 -3.0584075 -0.9257034 3.4682214 -11.479193 5.5429325 8.466423 -0.40052325 4.8848624 8.011571 -6.1989474 -4.0997586 3.2525346 5.3695745 -1.9877014 3.8756068 1.6026156 10.679734 0.60373175 -4.4968724 1.3907901 0.33633822 3.5379019 8.086932 -12.637832 -5.040966 8.35264 -5.8842726 0.6763263 1.1543064 -0.7441843 -5.219799 2.5433385 -3.1652508 2.5765147 3.6388104 7.5110073 11.380081 -1.1167384 -7.980006 2.4222379 -3.2864835 -5.4685364 6.03314 0.9017866 4.399574 8.504837 -3.6022973 4.9910274 2.7815075 7.5033875 -1.064109 1.5899315 -2.157672 0.042499423 10.4061985 3.5120754 -9.181624 -9.052967 1.3278981 0.2391414 -4.5129995 0.7266489 5.868106 3.5522065 -2.787093 -0.05581808 3.464884 6.4474883 2.1722274 9.55101 -1.4909372 -0.509105 0.24629387 2.2922914 2.5377185 4.3704715 4.740227 1.5715957 -4.7971973 -0.06942555 2.4096298 2.4931989 0.6376128 -6.305614 1.4289446 -1.012865 0.77920294 -0.42089027 -3.7535439 0.27390197 5.0874176 -7.6075172 2.024815 -1.8215252 -4.8398733 -2.780475 6.332904 -3.0713482 -2.7177892 5.8375382 -5.21628 4.0598345 -13.449123 2.9161718 -4.638133 0.458286 -4.4533324 5.901159 0.39001018 1.9563789 -3.938033 -3.2245371 -0.019450247 -0.2853411 7.9037285 -0.57683843 -4.54588 -0.07718654 -1.7257726 -2.5312388 2.1893606 -1.3906231 1.8198498 3.014913 1.6039325 -1.7103431 -3.7991972 6.108669 5.1101174 -0.67535627 -1.4607404 2.0220704 1.1000748 -2.9608428 5.5913916 -5.5112376 -5.348683 -4.139786 1.1517714 -4.5239067 -1.6479057 -3.7219698 3.0991786 0.62963957 2.5643082 -5.3578067 5.6915164 -2.4717584 -4.1725373 -3.493167 1.2306978 2.746931 -1.0691257 8.608029 -3.367754 -2.340237 5.2383847 -3.6980143 -5.458154 0.8131364 -2.0395114 -1.7294793 5.3814764 3.7564418 1.6464592 -1.102466 4.646118 5.338091 6.050357 1.3217939 3.6272168 -0.2697412 2.295357 -4.904436 4.3332233 -0.28579268 3.466045 4.2779016	(2E)-2-heptadecenoic acid is a heptadecenoic acid in which the olefinic double bond is at the 2-3 position. It is a heptadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
90659782	8.050057 24.665354 0.9622042 -7.924688 4.7812867 -28.313816 -6.8536534 15.517419 5.799166 16.84047 19.300243 -20.854464 -0.79537547 20.104256 7.9440174 -8.0562 14.103771 -1.8876927 -40.679546 19.229368 -24.479319 -23.674858 -22.636692 -18.049639 -19.642696 8.419594 4.7243614 28.649935 -7.666238 -17.765629 0.54298174 1.3726034 4.007552 20.166386 23.93898 9.342943 3.8926983 19.676195 -3.7483566 2.8155296 -15.233525 3.0860512 2.3528633 -11.052296 -20.332767 -2.2192419 13.005155 -2.1880772 -2.1524985 14.212393 23.634064 -2.1712298 13.658665 11.089533 17.059132 -0.5656562 1.8470068 -0.9715114 -10.208938 -12.629423 5.1241097 -14.948219 9.859358 19.771772 -8.026976 -2.3241575 7.348125 6.9482594 5.8650465 2.7733994 -1.3940095 10.306645 -22.963734 6.5095196 2.1197083 -1.9134448 -21.226166 16.54297 11.269672 11.844893 -8.207843 -11.702181 -0.7043508 11.826507 2.5449119 -6.5226927 14.719851 2.9997983 24.849276 -15.52056 -3.505175 -4.7519784 5.0678096 4.6008763 -7.868506 4.0641966 13.199406 -0.34762365 -0.025323667 1.1075435 8.511537 0.20357949 -18.759974 -2.361444 5.8685017 -1.429985 -3.1245708 -6.486908 4.495148 25.341354 -22.64932 -6.23151 -10.796326 -3.7765055 19.633337 -7.638382 0.16220903 0.9765347 15.190838 19.213217 18.21964 0.80054194 -29.191145 -3.5666497 16.997978 -28.390997 34.915333 18.091923 -6.3327327 24.666262 16.999388 3.1093216 -25.79383 18.772322 33.803978 3.8735569 10.567168 2.4472098 32.168762 23.785603 -5.4726543 -5.973641 2.6140065 20.356771 30.024422 -26.72565 -10.135535 27.891369 -27.580572 4.500235 17.150743 -2.629248 -32.41596 5.0643334 -6.808318 4.5184774 24.572536 21.714987 24.915773 -18.162666 -17.038937 1.8479853 -26.863493 -13.4809265 4.4456925 -14.363303 37.178204 13.476479 -17.730082 -5.4557977 3.8611119 12.837856 16.496084 -6.2057657 0.4886782 -10.325182 24.474016 14.845137 -4.316882 -1.7514812 4.0655847 0.13628733 -12.631544 -2.7795944 19.657845 1.2326841 -4.454126 -2.6886714 3.8300512 0.6543707 21.068882 13.892781 6.7237515 -9.070712 -6.66355 7.9262238 6.197038 -4.522782 -2.5028243 -1.5662401 -5.7144327 -13.967994 16.157593 20.042366 4.0415606 6.9451876 3.9146626 -4.8688154 15.340528 16.582928 5.5020514 6.129131 -1.6364589 2.1341236 3.2888412 13.39243 -5.9883833 7.776719 10.399572 -2.972274 -0.108213425 -15.324806 -13.164129 8.460358 -18.60477 -14.157497 -4.976852 1.3644016 0.5421029 -2.820063 1.5625415 15.803024 -4.337472 -6.9384837 -1.2530895 3.5210633 18.209398 -3.0757372 -2.0807326 -10.1810255 3.5825071 -2.7563224 -6.1310954 -3.4138932 9.2593355 -4.6058455 2.1954525 -5.6984715 -5.9809036 -3.2076113 16.713606 11.818544 4.4268165 2.4910245 -5.2857137 11.592541 8.790434 -23.935547 -4.2224736 -3.8548946 -6.870799 -9.965173 -9.69558 1.4018644 -0.5463483 -5.972545 9.500492 1.878788 10.637123 -4.9804254 0.045770206 4.748023 10.127975 3.7187538 29.890059 1.7300236 -1.6152909 -12.203882 -1.8274503 -2.4320266 -5.570306 -11.609754 -9.642075 4.6188054 14.523152 -16.575962 -4.3353505 -6.810408 16.876284 -3.6883667 14.588924 -5.203688 23.580784 -7.935746 0.14035827 -24.574827 -1.2513151 5.7007995 7.020598 11.362214	3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid. It derives from a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid. It is a conjugate acid of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4-).
134692100	1.1246388 5.8967905 -3.8304713 -4.76203 -10.96444 -9.685734 -6.0900664 -1.9447155 4.2559404 11.299746 9.612939 -6.5398645 -0.64432186 12.541466 5.057764 -2.3569624 14.858952 -3.5953417 -18.753555 3.668233 -0.753844 -17.388763 -7.509879 -1.8589792 -8.474838 -3.1247048 1.4448028 19.669998 -0.26360816 -10.594612 1.0556123 -3.2841227 -2.5336165 9.507903 13.850743 1.9955568 -3.7323837 9.406195 -1.6187968 -1.7737161 -1.6537377 9.987331 10.868472 -10.046752 -5.350727 -6.364413 0.17157297 1.6647049 -0.30922732 10.683016 12.944041 -8.313405 9.605356 5.8065467 6.422798 6.1806374 -3.9695067 2.0636086 -4.2791286 -4.53339 8.1657 -6.4789057 -3.4010248 15.9634495 -8.932449 0.20226501 8.897116 3.365987 6.5744066 -1.7703288 -3.8417454 6.2073436 -15.700499 0.9299324 2.0374594 -4.8673925 -10.590097 12.438562 5.9385853 7.449353 -7.651347 -3.3097239 -2.16987 10.554991 5.3922315 -7.234589 3.3758698 -6.6422477 13.464192 -4.4741397 0.7611699 1.8847016 1.3596802 4.0017996 -3.6446342 4.5710583 7.2695284 3.8697457 -3.1210358 -8.510768 3.6696322 -11.399005 -11.407342 -2.4363427 5.1331367 6.623314 -4.4463487 -13.87093 -2.9749346 11.139901 -9.054274 1.2998258 -5.0345016 -2.559436 8.349091 -5.8197994 0.8653621 3.1137092 7.852106 10.379272 3.925156 1.9159634 0.15747422 -2.2462246 10.3693 -19.136242 16.14632 7.3345523 -4.3115277 13.436358 8.358372 1.4172068 -16.3493 9.660029 15.915705 5.4628234 3.2265644 5.258584 17.465527 15.549648 -7.6510267 -2.6341655 -6.373665 5.808143 9.672164 -16.230915 -7.298162 6.6678295 -10.887759 -1.0611477 -4.421781 -1.8880063 -17.854628 6.437155 5.8487744 -2.5421062 9.326274 8.183922 14.546076 -9.486619 -15.076689 4.82261 -4.5872016 -7.709022 -6.065321 -2.7970648 15.481414 11.291414 -18.427513 -1.9870024 5.8959155 15.379222 2.0566347 5.9044642 -4.6865997 -7.1025085 6.853879 14.539003 -3.858366 -0.9673986 -1.1406399 3.8655436 -12.897484 -1.074568 4.0518546 -2.3566382 -14.23524 6.821248 3.6463504 2.752036 7.8426075 9.534276 6.681597 -4.899197 6.1437874 -0.13434243 14.943238 0.6513523 1.9743099 6.8275666 -1.9978037 -2.2252676 4.7152777 13.052137 1.624894 3.3428717 8.492792 -1.0296476 5.91075 7.4718122 -1.2425375 1.5224295 -2.9895883 -12.076475 5.3843136 3.58037 -1.7244147 -0.47812325 4.3804755 3.1729777 3.7251496 -1.163381 -7.639638 4.379413 -6.9767737 -4.1099744 -1.9711678 4.929387 1.2761976 6.0057087 4.746742 6.5593677 0.97411674 -7.8296933 1.367614 5.037344 4.886111 -3.689709 -7.75735 -12.789938 -4.350951 5.4290648 -4.540876 0.58529997 -6.550469 -4.2957463 0.45913118 4.5611925 -6.4026785 -5.287415 4.680376 2.1035798 -5.3673205 1.7841722 0.59432507 6.679893 4.924602 -4.8831215 1.6042676 0.2275357 -6.7990546 -4.7162466 -7.4763427 -1.4102732 -6.1460357 -0.46867037 1.5452168 1.4837192 6.015289 -4.1098733 -0.289335 -6.480657 -0.54378283 13.467002 7.005636 -1.4094142 -2.912137 2.5901368 2.1519856 -5.159719 -19.391212 0.31783608 -3.8392706 3.92966 3.0858307 -6.402196 -6.299154 -0.64721 12.944979 6.0550194 9.324991 -1.2607954 18.092747 0.92994314 -3.642978 -16.978697 5.0593715 -2.577265 2.5947194 11.279686	Helvolic acid methyl ester is a methyl ester resulting from the formal condensation of the carboxy group of helvolic acid with methanol. Isolated from the fermentation of endophytic fungus Fusarium sp. in Ficus carica leaves. It has a role as an antifungal agent, a fungal metabolite and an antibacterial agent. It is a 3-oxo-Delta(1) steroid, a methyl ester and an acetate ester. It derives from a helvolic acid.
16734910	5.057863 6.25643 -4.4931436 -4.0502143 -5.6305656 -8.081865 -5.18944 0.102215044 -0.05151096 9.022153 7.703358 -10.806835 -0.52273124 11.372026 1.7851515 0.29198235 7.8710785 -2.4681387 -9.730535 7.1743016 -10.425574 -9.117409 -9.873309 -3.6133711 -9.720834 3.2499397 0.32465088 17.586933 -1.9093643 -7.1573396 0.6470591 1.3030168 -1.8045528 7.6915016 11.39013 2.5446515 -2.8694735 4.888912 -5.883076 3.2321246 -5.254382 0.5985047 10.053561 -2.21807 -3.5796938 -4.2554693 3.6607163 -2.0517948 -2.8860676 6.6991997 6.712275 -2.8887496 4.6025124 0.13815023 3.5136719 5.1522336 1.7626199 5.304395 -0.90012276 -0.5542181 4.211046 -9.518393 -2.6521435 10.885802 -3.494183 0.44870678 4.2889333 5.41389 2.8776534 -3.160028 -3.9573174 3.103081 -6.423385 -1.0894387 4.0182347 -6.557222 -2.869229 10.616138 4.623225 5.8383226 -4.3190145 -1.9389544 -1.0951594 9.485911 3.5784163 -9.288193 4.6909156 -3.1844845 16.838343 -6.1793528 4.1624565 -2.0113406 -2.9673455 2.1986642 -3.7027721 7.629087 -2.2478058 0.84686124 -4.836606 -0.28434482 0.5092439 -9.369345 -10.167972 -0.59429216 3.6841826 3.734349 -8.742047 -7.65517 -6.9863186 9.619226 -10.135902 1.1054388 2.0157669 -0.0570275 5.7553306 -5.3254128 -0.9133943 0.066577196 6.3177977 9.65024 4.308407 4.228933 -5.289418 -2.91872 7.1398845 -11.712423 12.063603 7.711612 -5.190377 8.367005 8.40323 1.3876351 -10.555728 0.90630424 8.43424 2.5145686 5.9153833 5.681574 11.721381 5.833358 -7.801673 1.7725492 0.3218536 7.071119 1.036334 -7.8269205 -6.811015 4.947053 -4.536209 -0.0019428087 -4.7539845 -4.968612 -8.864143 3.4647822 4.6249003 -3.3385384 6.7385187 4.907245 6.317313 -2.5920503 -6.1603184 3.3184478 -7.4918356 -6.8252845 -11.008949 -4.1115503 8.337613 2.086085 -5.242493 -2.2314265 -2.1963603 4.8840337 1.0762662 2.8170338 -3.3267386 -5.4706554 2.151775 10.34545 -5.9824867 -1.3157556 -0.20966646 6.922824 -8.966019 -0.44663236 7.3888636 2.301182 -3.1276767 1.9651821 4.071667 6.0889544 8.831225 9.096625 6.4416223 -8.434369 0.96321666 0.94355357 8.090208 1.558672 2.435085 2.2955308 1.4597707 -0.2826495 7.0721 7.9640746 4.4531336 5.4711676 4.565112 -1.2227191 2.8455179 6.2644796 -0.7905888 -1.8880919 -4.3918004 -6.3599677 3.1212716 2.2246938 -0.5793652 -4.5298777 0.25986522 0.9075971 4.484162 -5.622004 -5.9187813 1.371039 -3.1306477 -6.276459 -3.6071646 1.8978887 -2.575541 6.4530215 0.13753465 0.09398177 3.512534 -3.5018137 4.295677 3.0765991 5.033294 0.15955389 0.21440533 -8.35162 -7.2694187 -1.719104 -3.824463 2.7027123 -6.0470943 -1.8961049 -0.21132368 4.0644836 -3.9377112 -4.9056187 5.3338127 1.4760747 -1.9908966 4.02327 -2.2024302 6.72629 6.8670597 -3.016317 1.6698728 3.0369067 -6.259496 1.0907553 -5.4707227 1.2616187 -5.348336 -2.8572824 2.6898735 -3.0511932 5.529513 -2.042357 -2.3630974 -2.9832609 -3.9839518 8.497948 9.328446 -2.0331802 -1.2308395 -1.804789 -1.6808006 -9.608851 -12.016482 -3.5949955 0.7350311 2.3171532 3.3152175 -7.203087 -11.304522 -1.5548153 9.773553 4.1501026 3.6270626 -0.44713745 11.950211 -1.9164104 -4.67149 -12.278913 2.1304073 -3.3377914 1.1158869 5.530572	(25S)-Delta(4)-dafachronic acid is a Delta(4)-dafachronic acid that has S configuration at position 25 (the carbon attached to the carboxy group). Found in Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a conjugate acid of a (25S)-Delta(4)-dafachronate.
44123408	-0.3636995 11.273029 1.8409965 0.14078656 2.4742239 -21.122156 1.4219729 6.4576387 11.801301 4.4800963 5.966783 -7.4595103 -7.581658 10.664478 3.3664398 -4.1927605 3.851619 -3.713878 -23.80746 11.810498 -12.064965 -15.876241 -13.436259 -5.064582 -9.649449 1.8459399 -0.1287265 8.4859 -1.7400628 -9.937619 0.18726063 -2.8571296 3.0829818 9.229416 17.566992 2.6210587 0.04412052 9.5159025 -0.523178 -1.6068438 -9.089563 5.2715645 -1.7440401 -4.0488014 -7.8112884 0.21341908 3.6204405 3.3668537 -0.92230356 11.078669 15.041748 -4.417978 9.835853 4.33201 14.535454 -4.431897 -4.4276333 1.1853546 -8.886711 -2.8270602 4.559489 -4.7931366 3.7334023 5.8696065 -6.2033167 2.3999145 4.934033 4.501138 4.265146 -5.904684 2.5079894 5.5898743 -14.686751 4.3357096 -1.6147757 -3.8274608 -19.066725 9.936088 2.4977698 5.3403654 -9.055549 -10.563857 -2.6343052 3.0193157 1.1717541 -3.68139 12.265974 5.0970707 9.254197 -4.7357497 -2.7829285 -0.20463602 2.5662575 3.5429816 -8.12094 -0.24736509 11.061361 -0.40131912 3.1477497 -3.4865215 7.997375 2.209475 -14.736253 -1.6142687 7.1054873 -0.41839713 1.3429124 -3.910214 2.4070852 11.281986 -11.544021 -1.4882402 -1.7772081 -0.26635975 17.401133 -4.830829 -0.8482437 0.15432838 12.372234 7.4779043 12.551537 0.07327234 -17.763887 -3.2749615 9.777497 -19.529305 21.726074 11.262239 -5.7131476 12.845281 4.545291 4.834092 -16.500515 16.260315 23.32149 3.266219 10.200903 -1.3437718 17.531067 15.868093 -1.0909932 -3.8567595 2.1762877 7.808518 23.525784 -7.4269843 -2.8704865 20.978434 -13.815416 0.6290219 11.059643 4.7886972 -18.859632 -0.19362164 0.35425717 4.400464 17.893635 11.163263 16.510124 -7.28121 -13.859327 2.277953 -15.916953 -2.9862835 6.6413393 -8.909572 25.962862 8.304682 -15.699458 -1.2489884 8.998341 11.209323 9.218298 -4.6114326 -2.0062435 -4.0565176 16.371254 10.154803 4.186865 0.45399618 -6.870938 2.3548 -9.102966 -1.9584926 2.9722118 -5.7949166 -0.30879104 -4.857902 3.53609 -3.2151034 10.013315 7.729078 3.9910414 2.8299289 -4.588804 5.6961484 3.8313468 -2.8580816 -3.092811 1.4376882 -5.9244227 -6.887401 6.9416018 14.643972 7.355478 4.5595474 0.90322113 -2.0858066 5.108281 9.593497 2.8231876 -2.0113337 -5.494652 1.3636153 -4.632276 6.9559402 -0.5395094 3.6868167 6.366584 -4.181128 -3.6850312 -6.693733 -4.224822 5.280714 -6.4556155 -10.610622 -8.316516 -1.5649092 1.454142 0.18996252 -1.0932387 6.266183 1.1843174 1.6342498 -2.8771572 -1.9213686 11.086712 -2.3869307 -8.825324 -5.318081 2.2616105 -4.063224 -4.7219434 -5.381321 9.012728 -0.68529886 3.0076962 -4.527589 -2.5080748 -2.6889791 7.6711936 5.1508107 -0.22649294 5.2942667 3.2687225 10.220588 0.060485788 -16.097593 -4.565934 2.5152488 -4.3183494 -3.1598723 -1.0061247 -1.882872 2.2586768 -4.196737 3.7650223 4.28652 7.8891635 -2.0025458 1.7463363 1.6966624 5.3955245 -2.2183075 15.952735 10.25264 1.4583483 -9.447913 3.5007067 6.2956657 1.3673543 -7.203726 -4.1148534 1.814905 9.214983 -10.73806 -4.5204763 -6.816123 9.831583 1.3748225 5.640932 -5.810997 16.610758 -6.8932214 3.2892575 -13.108907 -6.540042 -1.2029529 5.779044 6.42406	UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine(1-) is monoanion of UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine arising from deprotonation of the diphosphate and protonation of the amino function; major species at pH 7.3. It is a conjugate base of an UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine.
341	-2.5406826 2.9046786 -2.235939 -3.6122134 -0.8078455 -9.238153 -2.8068452 3.1589952 1.074774 1.3891875 7.526278 -7.6699376 1.5855652 8.029018 8.094667 1.5785682 6.808459 0.54516464 -11.958276 5.383815 -3.096845 -7.845827 2.2320495 -6.7896066 2.370095 -1.2960709 0.30862182 9.211536 -3.4477587 -3.55302 -0.74871415 -2.5888467 4.687947 6.0056014 0.21116433 5.0674825 0.8888476 3.1397634 1.8142288 -0.11534542 -3.0828924 2.779486 -1.64065 -8.215385 2.4344637 -1.6605916 7.5130253 -3.36479 1.7481525 8.831219 6.7493544 -0.1855221 3.1216393 4.67942 0.4946229 2.417565 -8.338615 -3.0359488 -1.9583372 -1.5346413 -2.4614494 -4.561164 -1.1894931 1.9693584 -1.873909 -1.5662812 2.6383696 1.4456501 -1.1499683 5.758861 5.408696 -0.8507563 -1.9847068 1.4502556 -4.325173 -5.717728 -8.59121 7.98002 8.4375 7.661275 0.74248606 -6.053028 -1.4681998 -0.19113268 1.249006 -2.5777488 -2.5672393 -1.523005 9.298164 -2.0144591 -1.7873977 -5.249759 -0.60027707 2.3381796 2.8993368 1.7498348 3.4013638 -0.8309495 -6.3053055 -1.0407215 1.5638673 -7.8845286 -8.707212 -2.7447422 4.1550255 0.18749316 -2.7148976 -4.7066483 1.5905795 -1.934181 -3.1782484 -2.164984 -2.3950732 0.597219 6.653023 -3.5567663 1.763342 -0.8653247 1.4876214 7.2795954 3.9197552 -0.7263822 -5.381453 -3.6527824 7.572905 -5.563056 6.2587585 5.5068297 -5.021441 2.302354 2.1101768 2.0100143 -10.061358 -0.01428242 9.599145 6.586442 -3.07499 -4.200163 6.734328 8.057131 -4.8523827 -2.5901632 -2.8440933 3.6983948 9.509601 -8.951177 -2.7987618 0.73280716 -6.5072284 2.4902432 7.9339194 -2.510325 -14.219298 2.848947 -1.88866 4.5122967 8.310779 1.2942744 0.29074204 -6.5061903 -4.5746894 0.1320259 -0.7069643 -3.2413127 7.1535735 -5.5516386 12.339197 5.0896444 -4.362056 -5.3341465 -0.09069223 1.7184534 6.711735 -1.284813 1.4079481 -0.25437966 4.897095 3.5646758 -4.2880135 2.6393611 4.5934644 -3.5819104 -10.462832 -2.6146855 3.8971965 -2.6385312 -6.4628887 3.4081168 -0.75985354 3.52944 5.642792 -0.014459178 2.2206259 1.071438 -8.019899 -0.072322324 6.00098 -2.042477 -1.1717842 -2.873436 -0.6087678 -7.679575 3.2203906 4.6893187 -2.4564383 -1.3980821 1.2659689 -0.97856474 5.1814404 3.813956 -1.9422307 6.317927 -0.2892482 -2.3394446 4.940589 -0.48372972 -3.0195916 3.2919934 2.3004446 -3.3905165 2.668365 -4.352269 -6.775831 0.742336 -6.656222 -1.652058 5.003349 -0.6141025 0.93398935 -4.776755 5.2755284 8.78804 0.035967022 -2.2074404 -4.079207 1.7660856 -1.9961972 0.66555506 -0.6867371 -3.1828768 0.8927812 -3.8848772 -4.188319 0.89849365 1.5399272 -3.2450354 2.8234537 0.58630186 -1.8172243 2.5781646 3.1358624 6.8098545 2.3735282 1.1014497 -4.492071 -0.874313 1.7041552 -6.2676325 2.306289 -4.1087365 0.2250686 -6.2792516 -4.6868916 2.0157433 -7.46952 0.36854243 0.51428246 1.7551092 1.7873666 3.2900362 3.3653946 -2.3514936 1.031291 12.294527 8.155474 -3.4657953 3.4397218 4.3917074 1.3416822 -0.42236906 -9.170921 -5.4364214 -3.9344945 3.981344 6.844221 -6.680543 4.018791 -0.98955315 5.852471 0.7984532 2.5800369 0.6720018 6.2922482 -1.6642181 1.3032542 -5.416925 3.6680923 -3.7509284 4.7736664 4.2899036	Digallic acid is a benzoate ester and a gallate ester. It derives from a gallic acid. It is a conjugate acid of a digallate.
56928001	8.040216 25.857704 4.9587717 -9.080847 5.3378925 -26.860971 -7.3218412 14.109547 -2.089767 18.398727 24.370827 -16.904392 2.6248314 10.973757 7.913457 -9.827291 12.103849 3.9286091 -40.17296 16.084742 -18.194693 -16.92706 -17.669668 -20.33384 -19.920492 10.242715 5.3036933 24.94163 -9.593338 -17.158295 0.19440305 -3.7454753 0.43045422 17.756945 28.982252 12.398019 4.4400268 23.842209 0.6704949 6.1032877 -9.834516 -5.725543 -6.8958507 -8.760812 -24.105288 2.2250803 7.464871 1.3815546 -4.5357924 12.515062 25.58369 3.8753662 17.14658 14.903142 19.39824 -8.809296 0.53558564 0.45026106 -7.902455 -16.172617 5.0153193 -18.136604 10.051192 24.551311 -2.988283 -0.3941617 7.232377 1.8031387 8.718188 -4.384845 4.042968 5.6526537 -22.599995 9.535964 -0.56394446 5.934615 -19.512894 15.484656 8.902176 7.6128917 -9.8934965 -7.5839334 1.5972306 17.090506 3.4409251 -2.6113288 10.431169 4.93082 22.861296 -17.067734 -2.6844804 -0.04934874 13.997806 1.091663 -8.11606 -1.5193795 13.277572 -1.3153254 6.9872475 5.772678 12.724143 9.216622 -15.26711 -1.960914 -6.309159 2.048259 1.1503223 0.8296813 10.9614105 26.315708 -20.562428 -3.531759 -19.734848 -6.862303 12.26884 -0.4924652 -9.570979 7.9259267 17.40343 19.101757 26.761944 -1.4001184 -20.621998 0.79443127 18.907267 -34.79301 34.58034 24.123034 -8.3757 28.750519 19.21149 -5.022142 -20.37112 20.452652 32.280636 -3.089988 10.640384 0.00014643744 33.433357 20.064201 -2.837658 -5.459712 7.601132 19.106646 32.227226 -32.2983 -9.463427 32.494877 -29.389029 2.6418009 14.883629 -1.6795806 -30.689882 5.8389215 -9.49808 6.7180195 18.28305 26.15369 33.27924 -14.776739 -20.82109 5.669402 -22.671719 -12.282391 15.716022 -9.310001 30.07351 19.049255 -17.143847 1.3174962 6.2536383 15.921346 11.934926 -3.3688438 1.8963846 -4.100176 31.674623 10.226445 -6.265868 -5.5729113 1.2927973 -0.091800034 -8.942963 -2.2899897 20.760773 2.8128817 -4.5765834 -6.156293 5.587006 2.7338946 16.019423 17.976187 4.6012444 -6.2881885 -2.0546596 12.40765 7.531841 -0.9207586 1.7868279 0.46205318 -6.5154886 -8.527393 13.620129 14.505359 5.9419312 -0.38783604 2.703487 -8.336397 13.816819 10.097281 1.5608875 7.3782296 6.471002 -3.3846765 4.431191 9.272806 -3.3146083 2.7083776 16.04526 -4.774162 -6.5985885 -1.3626055 -12.337622 10.287214 -27.123442 -5.8005223 -12.316582 -0.32282084 -1.571189 1.5700742 4.1574273 13.0714655 -6.896018 -9.268569 1.353363 2.5348015 24.499054 -6.191205 -9.697387 -10.377721 3.49706 -0.7887705 -0.16252953 -6.6583896 10.583302 1.8023266 -0.7900123 -8.38856 -6.4657183 8.776088 20.52535 9.434958 4.2369137 2.045804 1.5279737 3.7314277 11.470293 -21.247908 -12.70687 -7.332792 0.40744662 -12.140403 -8.405417 -5.448591 7.5271807 -2.5911782 14.33762 -0.19449656 14.9661875 -7.9784245 -4.2268476 4.42314 11.918928 -1.1222959 18.98432 15.682615 -3.7346606 -10.5895 6.428169 -1.5648135 -3.4460769 -0.44836083 -10.376599 3.2396975 17.000546 -3.1315532 0.89742976 -10.631679 13.848874 0.7312922 15.966386 -3.3654552 17.92679 -6.311236 6.0758724 -16.508047 -0.5974312 9.282124 6.2492027 7.6080904	(6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. It has a role as a mouse metabolite. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a stearidonoyl bioconjugate. It derives from an all-cis-octadeca-6,9,12,15-tetraenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA(4-).
86289777	1.8980696 3.6821392 1.2709391 -3.982617 -0.28077143 -7.9204235 -2.1388721 2.2943158 0.65466183 3.960707 3.5912027 -4.23445 -1.5835867 2.3548954 1.4296262 -0.44280234 3.4507964 0.7970664 -13.4858055 4.22876 -4.183477 -8.152901 -3.0732648 -8.784243 -5.6941166 4.277984 1.3106672 9.564563 -2.567008 -4.563106 0.7033944 -2.4036732 0.33177677 5.9132795 11.108145 3.951459 -2.934109 10.0122795 -1.8654292 2.6400483 -4.867401 -2.4997687 0.29366928 -0.5153804 -4.780746 0.076591015 -0.7736605 1.7125134 -0.4333187 8.532783 5.512764 -0.24612637 5.41306 1.4925401 5.8987904 -2.3333275 -1.5079268 3.9211946 -0.04016898 -1.9144528 0.39106965 -6.0409856 0.11789619 9.324933 0.3618675 -0.7514704 1.2007453 1.6283233 2.7923615 -5.691159 1.274787 1.493894 -6.724514 4.240355 -0.6979638 -1.8817954 -7.529462 7.978462 1.9650257 3.3602357 -7.9908123 -3.3969042 -0.1012984 5.095142 2.899681 -2.7170155 1.3290472 0.6297959 8.795137 -4.6699805 0.45532984 2.4508328 4.012362 0.17409763 -1.4945381 -1.9912121 2.2138584 -1.3617674 1.9172665 1.3114165 5.7054267 0.6599078 -6.1592445 -1.7570281 0.30364764 5.148721 -1.355262 -0.7649183 1.7468252 6.7799687 -5.1257887 3.0310304 -3.2154105 -2.1135478 6.188782 -4.1610947 -2.8630416 5.0362115 6.3866405 7.124085 8.464452 2.0867388 -4.8094144 -2.1435385 4.5352554 -15.053898 9.141749 7.6064777 -6.1445274 5.698911 4.5449715 -3.4244592 -8.261331 7.1600394 10.140379 0.55576766 4.3390923 0.52915126 11.037995 5.983429 -4.98402 0.9563331 0.2763375 3.5619707 10.819064 -10.208025 -6.5209246 11.487881 -8.242321 1.0608642 3.271567 1.3340638 -5.9314957 1.902351 -2.3488297 3.642747 8.104007 7.917057 13.10233 -3.4789002 -11.884533 1.8259112 -4.5413795 -3.3439147 4.237695 -0.2078542 11.060136 9.200596 -6.231275 2.6605458 4.5551677 8.539455 1.1185379 0.2738787 -2.29462 -0.2614219 11.142912 6.1874304 -6.5332975 -5.337354 -1.4788541 0.21753758 -7.2694173 0.66147184 4.2732954 1.3140111 -1.8865397 -2.8615866 2.4780266 3.6410964 4.4724464 8.6650715 0.65724826 0.15345675 1.0657104 4.2808766 2.9900925 2.9241467 4.2122045 2.5000305 -2.87798 0.53054833 4.12691 6.166969 2.5687127 -4.271403 -0.07540102 -1.4717413 -0.018892817 1.7658205 -0.9669925 -0.6597685 -0.2104493 -6.9144735 0.326568 1.9671677 -2.2567854 -2.3879516 4.142758 -3.5669775 -1.9295284 3.6333628 -3.947792 5.17344 -9.94336 -0.8612176 -6.681446 1.5800683 -0.7367408 4.0978084 1.3935926 1.992081 -1.0555544 -1.4976845 -1.4914662 -0.14697483 8.958673 -0.5984658 -7.4964895 -3.6075435 -2.368334 -2.0506434 0.20199849 -0.75302714 4.001681 2.4853897 0.9553313 -2.2659705 -2.7599869 2.121975 5.332955 0.9096112 -2.3213768 3.2783258 2.524816 0.45876163 5.1499715 -8.462672 -4.9831834 -1.3615156 -2.6827178 -4.3443923 -1.3831797 -2.696432 2.2449338 -1.12481 4.5070515 -2.617177 6.13762 -2.1789062 -3.0903192 -1.514117 1.482962 0.88705146 4.33015 9.456636 -2.4211664 -4.3883333 3.7257776 -0.7720446 -3.7314968 -0.62463784 -0.052778825 -0.86794746 4.753277 -1.7038623 -1.7033335 -2.6829023 7.1320953 4.337714 3.4800103 -2.3775024 8.281653 -1.0398905 2.1502304 -7.8269153 2.1339276 -1.3468283 4.0844994 4.526369	Oscr#17 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-11-hydroxyundec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-11-hydroxyundec-2-enoic acid. It is a conjugate acid of an oscr#17(1-).
49792066	-5.6523056 17.845198 8.228967 -3.4975717 -3.1037726 -42.599785 4.0568256 -0.95425117 23.299574 9.188906 1.4099828 -11.268463 -18.943886 11.58821 9.010964 -3.6383693 11.968614 -17.058441 -50.22215 25.041183 -12.8704 -35.36238 -24.596996 -11.913582 -17.54212 6.209883 8.168993 14.727996 3.0059872 -14.833337 6.2324734 -7.94244 4.815625 20.070354 34.57731 2.569053 -11.253958 22.568428 3.0395586 1.1711305 -24.048422 10.810605 -0.54254174 0.88742983 -8.192782 0.4462997 -2.1906197 16.010294 -6.6396704 42.749813 17.871752 -5.8306084 20.85706 5.846201 30.118134 2.4074259 -5.798283 24.127897 -7.520821 -5.6617966 12.45562 -17.203476 4.236767 16.59382 -14.603351 -1.2815504 12.923187 8.185849 -1.1253687 -15.26062 2.0594811 10.470315 -23.769737 7.6163697 0.22092152 -12.091893 -33.91294 23.405523 0.30966923 6.786029 -21.285515 -17.110249 -10.691861 7.475072 13.110462 -8.050778 18.8879 6.859189 19.445608 -5.404114 -1.8165988 -1.9093356 -0.9423734 9.607919 -3.8107214 -4.1359744 18.572937 4.9730177 -3.4139843 -8.728592 21.73282 -2.7697165 -30.17403 -4.4231524 18.34886 6.359989 -6.0013676 4.9165535 2.9912949 12.64711 -15.58698 10.13262 5.8725734 -3.7687066 31.785496 -20.056263 -10.253282 12.672423 22.303003 17.291075 17.225056 7.7257233 -25.29667 -8.094509 15.800136 -38.71588 32.813797 21.213594 -25.523827 17.645386 0.22098382 12.325599 -30.568645 34.151104 46.46815 6.519149 8.880444 -6.436005 38.32247 27.955256 -16.23039 -1.4584394 6.812098 11.402882 45.79501 -21.171438 -16.406874 34.26173 -24.250547 4.0422544 14.659057 10.752333 -23.750511 8.902687 3.8070052 12.178588 39.980145 22.82545 41.265175 -10.204551 -38.783104 -0.25904214 -19.78795 -1.9613208 10.234212 -6.5379586 58.681854 14.911386 -24.496815 0.9530246 15.911049 23.292257 19.534494 -6.071945 -8.137502 2.5284972 33.409546 30.745943 -8.23837 -5.06539 -21.535515 2.110324 -23.20539 4.202549 4.2068615 -4.978093 4.851608 -14.704217 9.597766 -0.7733625 16.705507 12.899426 7.0407214 11.119864 3.309714 16.46577 8.223723 3.5357604 5.7973657 3.6492481 0.62761134 -0.78226376 12.478899 27.387428 12.308237 -2.683273 -1.8984623 -0.7279657 0.8180078 16.540012 8.193583 -4.887773 -15.318401 -6.4138775 -7.9695783 17.440659 -7.116733 -1.3958321 13.100964 -11.091671 -3.1085563 0.21801937 -3.612868 22.608898 -13.473957 -18.837788 -20.03124 10.4268675 6.0319386 12.811172 1.3906829 6.350265 4.277559 2.08124 -2.0106926 0.9196121 21.390686 -0.18045734 -30.93809 -16.633648 -4.924746 -1.98887 -2.1725895 -5.1489754 18.920124 2.8874917 1.2181709 -13.747 -7.7060986 -3.2579203 10.550195 7.744033 -13.00057 13.535697 12.399477 16.052639 2.0087786 -29.187048 -12.668612 7.907502 -14.36591 -14.7920065 5.5516624 -1.9795562 4.248151 -8.077048 15.743763 11.025901 22.563229 -7.3915505 3.365828 2.91064 -0.15208672 2.8062167 32.810074 30.454674 -4.93801 -14.631558 13.66689 13.317373 -0.43326473 -3.4918156 5.5954876 1.4696457 21.62223 -18.611265 -13.441204 -6.5051723 25.750154 6.240837 13.942609 -16.884539 39.751007 -6.0895443 6.785352 -35.430424 -6.4733653 -8.874454 19.248024 10.76564	Alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc is a linear amino pentasaccharide comprising lacto-N-neotetraose having an alpha-N-acetylneuraminyl residue attached at the 6-position of the galactosyl residue at the non-reducing end. It is an amino pentasaccharide and a glucosamine oligosaccharide.
439281	-2.3895342 2.4886894 1.700867 -0.5906222 -0.0023625605 -9.514417 1.3134193 -0.54397714 5.3919687 2.7285616 0.044023693 -2.6759644 -3.8791823 1.5769348 1.7820392 -0.81183213 2.502133 -4.858117 -10.427918 4.8454523 -2.566097 -8.169686 -5.5465636 -2.7391694 -3.1832795 0.80971575 2.0980332 2.7594514 0.70945317 -3.5183504 1.3592594 -1.2803358 1.7536124 4.4093666 7.0637226 1.1622903 -2.7481346 4.456415 1.9549507 0.73002183 -4.6878524 2.2942905 -0.3643144 0.65860283 -1.9662951 0.16636229 -0.11122847 3.7278514 -0.90777415 9.94839 3.6119754 -1.2976162 5.060277 1.2400864 7.182804 -0.19296952 -1.6094099 5.2080183 -1.198385 -1.5851555 2.9281983 -3.3652995 1.7466964 2.1160655 -3.6509116 0.7372731 2.8326657 1.9741075 -0.8317853 -3.2678456 1.1119375 2.388716 -5.8733845 1.1866963 -0.36260915 -3.2825036 -8.028542 4.3780723 0.18791515 0.6706107 -4.9575143 -4.032303 -3.3111255 1.6928003 2.8176367 -1.5967536 4.429572 1.1478668 4.1972995 -0.9861815 -0.78141093 0.21684913 0.014266908 3.0055494 -1.0227264 -1.3174759 4.6637764 1.4691535 -0.58434075 -1.7709284 4.6170754 -0.32373637 -6.895726 -0.58312505 4.204742 1.0869894 -1.5859481 1.4328375 1.0480648 2.7855954 -4.189216 2.3334074 1.1868681 -1.0031775 6.5419326 -5.0311384 -1.5089059 3.3078954 4.4046717 4.2637634 3.7981455 1.2547712 -4.969064 -2.0230083 3.5124776 -7.9077578 7.8615484 4.4502296 -5.6851735 4.479141 0.2947562 3.614016 -6.8846593 8.155451 9.656055 1.267853 1.9192863 -1.6563878 9.428379 6.465983 -3.209531 -0.21127847 1.8407278 2.7936306 10.38215 -4.4505105 -3.825292 7.8067193 -6.163229 0.55419904 3.5770495 1.5944557 -5.4567695 2.628224 0.85207987 1.5451367 8.926274 4.465225 9.803854 -2.483292 -9.127996 0.35831553 -4.734627 -1.0998756 2.7009873 -1.6020905 12.565234 4.0521545 -5.8620715 0.19058362 3.6916332 5.5950007 4.415475 -0.40456074 -1.5427148 -0.067981854 7.468899 7.326001 -1.851719 -1.1559808 -4.5075107 0.567471 -4.903655 0.5524086 0.44250944 -1.5339332 0.96305656 -3.5278084 1.716937 -0.13654959 4.11954 2.4463367 1.5896364 2.6099663 0.2421253 3.616305 1.4500419 1.1158648 1.2657068 0.91535807 -0.15384239 -1.1117673 2.369291 6.0205817 1.7050968 -0.44227517 0.109394096 0.24374545 0.4385858 3.2904398 1.2363856 -0.6580711 -2.7861624 -1.1031452 -2.0470529 4.1813874 -1.774997 0.012355588 2.7124288 -2.5320885 -0.5735134 0.62211823 -1.5692356 5.1180906 -2.1943421 -4.0964537 -4.1314845 1.9630651 1.1365546 2.5801098 -0.18465893 0.91251594 0.18407953 0.93850946 -1.1968142 0.6519165 3.9900708 -0.42307568 -6.366741 -2.901871 -1.4131756 -0.16962144 -0.7347397 -1.4497095 3.7643442 0.9442687 0.9230909 -2.7900863 -1.7846203 -0.81477374 2.1991014 1.9290851 -2.9875643 2.97576 2.6658106 3.4460008 0.5822683 -6.379128 -2.782978 1.5557723 -2.763258 -3.3750663 0.8067634 -0.47951442 0.47161424 -1.3486683 3.4577773 2.9963455 5.304738 -1.3097458 0.47261316 0.2440975 0.973322 1.1859845 6.674268 6.626561 -1.0051247 -2.9420033 3.5406322 3.4672468 -0.8880101 -0.38700777 1.8617934 0.12394549 4.763951 -4.486267 -2.4115255 -1.2294692 5.7545424 1.9977856 3.6668916 -3.606781 8.487306 -1.1437019 1.4510517 -8.292404 -1.0234802 -1.2513547 4.329809 2.3067553	N-acetyl-D-mannosamine is an N-acetylmannosamine having D-configuration. It has a role as a bacterial metabolite. It is a N-acyl-D-mannosamine, a N-acetyl-D-hexosamine and a N-acetylmannosamine.
40490663	3.8937473 5.8990426 2.3456004 -4.2818666 -1.5249451 -5.969656 -4.305078 2.6186442 -6.061892 7.1553607 9.350855 -5.582452 2.639076 0.8024182 1.1677932 -4.908669 3.575742 4.403851 -10.853439 2.078659 -2.3210547 -3.6370795 -2.37259 -8.908538 -4.6720653 6.3614097 1.9197012 10.785773 -3.17639 -6.336858 -0.5506196 -5.985101 -2.0538397 5.2863584 12.320404 4.8599143 -1.3741713 9.743266 -0.8360794 5.015824 -0.43374738 -7.139758 -0.46046817 -1.2041415 -7.5385475 2.4723005 -0.45423633 1.9356756 -2.2555761 5.3155446 7.70779 2.9584618 7.6470933 5.769808 4.485957 -5.2056823 -0.7937402 -0.27903354 -0.36007696 -3.0638578 0.63719857 -8.365438 -1.6124351 10.628229 2.4650636 0.27242628 2.1508157 -0.25785577 4.9103246 -8.89308 2.720276 -1.345049 -4.9525824 1.6452943 -1.1599319 1.9678111 -4.0468965 7.669004 1.9161665 1.3311667 -4.321134 -1.0082662 1.8907634 7.8799577 1.7059536 -0.3045583 0.445965 1.1786606 7.581295 -7.4592505 1.8122625 4.862637 6.5285897 -2.1769338 -2.8042471 -1.3457049 0.78906715 1.0374502 2.8386497 1.9003837 3.950643 0.9788735 -5.91385 -0.6758466 -5.9171886 5.6555243 0.67008865 -0.80624557 4.0562086 6.764514 -4.61228 2.44248 -9.006925 -3.8975704 0.9840594 0.7555286 -5.000531 4.8327847 7.3285084 8.804171 13.072323 0.95158494 0.5770012 -0.35576725 7.4860725 -18.064611 9.0416765 11.233789 -4.4632645 9.254794 9.393381 -6.6290407 -4.8817935 4.158256 8.940842 -2.232042 4.8572197 0.646402 11.628644 4.8155375 -3.0561652 -0.04588694 2.4882054 5.7126923 9.877684 -12.458135 -3.3234255 10.239868 -8.098895 -0.54005337 0.37747997 -0.5418754 -10.352161 0.98700637 -2.4634993 2.286536 3.030819 7.753792 13.755703 -3.4493055 -12.643922 4.6333237 -2.6581929 -5.885351 7.9227333 -0.8980144 5.0831304 9.966502 -5.1799955 5.3323865 1.7031426 6.883814 0.29341727 2.4500923 -1.1737716 1.1923127 10.898239 4.0374713 -5.364282 -4.9188213 0.18044034 3.278046 -4.7895923 0.5504436 6.3191996 1.6249424 -2.5880141 -1.7621006 3.9545417 5.9741087 2.1278157 9.986367 -0.51486564 0.10117407 0.62396085 5.4546995 4.352172 4.170988 4.8670063 2.3909845 -1.9702332 0.5707319 3.0855455 3.0913792 3.725946 -5.125517 0.6626499 -3.5907521 0.95765156 -0.78979814 -3.25084 0.8491776 4.4554462 -9.434493 2.6176348 -2.4172218 -0.46019664 -5.7922997 5.5081525 -4.0535064 -3.2499104 6.8826456 -5.5136566 4.8800325 -14.504139 2.3110175 -7.3827586 -1.5820746 -4.4780703 4.5644674 3.7128222 0.93504393 -1.398968 -3.9002407 2.1343484 0.28421658 11.350168 -3.1012268 -7.4605966 -4.9311543 -1.5784477 -2.1499455 0.51146764 -2.5694056 1.6350026 3.550805 -0.51614183 -0.6259907 -4.2366085 8.831796 8.655837 1.3728684 -2.2217453 2.5595205 4.510523 -2.240775 8.599459 -5.137328 -8.590789 -5.238632 2.9209862 -5.387768 -2.1793983 -3.310794 2.4417644 1.4199183 5.1582966 -3.7385914 8.499562 -2.5222144 -5.285172 -1.5024949 2.336894 2.3491094 0.84640366 11.782992 0.12700585 -0.5602379 6.056807 -4.1341543 -5.8883314 3.989852 -2.8796222 -0.1773043 7.1310043 4.611276 -0.07647883 -4.6312013 7.909239 6.4852996 5.893809 1.2507445 6.6136627 -0.7936297 4.168721 -3.7345996 2.9279282 0.9093374 2.1338277 2.9374638	(11S,12R)-EET(1-) is an 11,12-EET(1-) that is the conjugate base of (11S,12R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11S,12R)-EET. It is an enantiomer of an (11R,12S)-EET(1-).
71306374	-1.5734746 3.7940397 0.98839575 -0.7682838 0.029411856 -8.024108 0.2598304 0.15508023 3.4416232 2.9597368 0.5818368 -2.5571408 -4.0070777 4.5614743 2.1730447 -0.7994632 3.7702143 -1.8748821 -12.429561 4.1876254 -3.0090072 -7.422958 -4.265857 -3.2014601 -5.304212 2.1885684 0.48829848 4.903458 0.17237407 -3.7490811 0.6152477 -1.2377304 0.7040538 4.7306857 10.079133 2.0991538 -1.7091697 6.253164 -0.48303163 0.8085468 -4.3549595 -0.9473249 -0.8161809 -0.17882732 -2.777006 0.4628809 0.3045744 1.806299 -0.14577267 9.461211 3.943327 -0.90746474 5.331376 -1.0143336 6.554764 0.07126728 -2.5920184 3.2135143 -0.9159342 -0.5917404 0.77494884 -3.8607953 0.40886885 4.026502 -1.8860806 0.5939354 1.552202 1.7066278 0.88347566 -4.7761 0.84511036 2.1404138 -4.990645 3.0428388 -0.25295982 -1.9320349 -7.1084743 5.8273106 -0.16210935 2.191136 -5.9566345 -3.1999428 -1.0034722 2.0858817 1.8042991 -1.2212821 3.2855089 0.28668347 4.525663 -2.8453526 -0.90920085 1.1455443 1.4057139 0.46690673 -1.1412427 -2.1993241 3.0026681 0.74241316 1.8390254 -1.1831605 4.6898894 -0.19639729 -5.5337267 -0.6582453 2.8465242 2.772176 -0.24494134 0.09778425 1.2877057 2.9209108 -4.983061 2.3281224 -0.7621813 -1.1633317 5.621176 -3.7934034 -1.3632171 3.0465746 4.4118648 4.5062337 5.5246973 2.1585026 -4.2770486 -1.8602786 2.3542144 -11.508468 8.369737 4.3593245 -6.479529 4.242142 1.8525546 -0.23681544 -5.637823 6.4580483 9.208705 1.4826958 2.8711495 -1.208681 8.124583 6.30623 -4.121245 0.48825344 0.959402 2.237392 9.197708 -4.41265 -4.066667 8.040888 -7.3578405 0.52136195 4.253035 1.2912931 -5.0871544 1.7846851 -1.1477563 2.7387075 7.8247504 4.0930386 9.816178 -3.1178617 -8.92902 2.6703994 -3.0388885 -1.4043529 3.8914206 -0.66713536 10.881137 5.0813403 -4.7425513 0.842732 4.567368 6.7562146 2.0510705 -0.7793118 -1.6047708 -0.16720748 6.2647266 4.785127 -2.9712903 -2.8111577 -4.2462497 0.46421927 -5.186204 -0.16651717 1.3587619 -1.4459945 0.22082925 -2.6040134 1.5366105 0.123930626 3.3941474 4.898104 1.2853929 2.206894 0.6820201 2.835706 1.2874216 1.5345023 2.1103647 1.1695594 -1.413996 -0.39352226 3.3238177 5.9754786 2.109252 -0.9155898 -1.7373934 0.86708844 0.092432804 2.8707495 -0.11758016 -0.8823732 -2.0612888 -4.406117 -2.029319 2.0303166 -0.34811965 0.47205862 2.4865139 -3.1982062 -1.517014 0.9036056 -0.94983125 4.1176796 -3.882926 -3.0172663 -4.8269114 0.479595 1.0189269 1.8839439 0.11519991 0.884701 0.69629973 0.16109176 -1.182456 0.0688712 5.931525 -0.9809307 -6.182865 -3.221342 -2.1496315 -1.22898 -0.41787192 -1.5114871 4.079203 1.8344663 0.40555364 -2.5044897 -1.2231089 0.3021286 2.5672607 1.194358 -1.5591317 4.2298236 3.325219 2.4128706 1.961724 -7.1951113 -3.0731032 1.7023056 -3.1639516 -2.4250085 -0.21377552 -1.753255 1.4533614 -0.85692465 3.8854063 0.6334411 4.594775 -0.61624897 -1.4434756 -1.0806568 0.20201609 0.24837947 5.660098 7.29361 -0.66211617 -2.959473 3.704469 1.5369996 -1.8443781 -1.4778852 -0.36394942 -0.15448126 5.218306 -2.7068899 -2.4267833 -2.6603518 6.4798713 3.4815476 1.2794709 -2.1115763 7.5115013 -1.2026808 1.690566 -5.188893 -0.36821654 -1.6289855 3.272695 1.7875794	4-oxobutyl alpha-L-rhamnoside is an alpha-L-rhamnoside consisting of butanal having an alpha-L-rhamnosyloxy group attached at the 4-position. It is an alpha-L-rhamnoside and an aldehyde.
8119	3.3687682 2.0522044 -0.8959273 0.01757197 -2.280557 2.852451 -1.7611806 0.41015327 -3.0957632 1.1275508 1.6396954 -1.3791193 -0.57030237 1.6167165 -1.9707549 2.1680217 3.4522443 1.0456452 1.1306399 1.1514735 -2.1108134 1.9317518 -2.5968592 -0.82782423 -1.5013242 0.9306929 0.43046123 2.8075197 -0.09651159 0.9724268 1.4050419 1.6888573 0.86178315 1.7997792 2.945149 -1.8871822 0.06606582 -1.3134134 0.14582549 -0.82071435 -2.4890513 0.10456923 2.8629696 -0.00051439553 0.46818447 1.0050746 0.85481477 -1.4476706 -1.7958047 -0.1304177 1.1257218 -0.043330424 -1.046604 -0.49819165 -0.8259184 2.3092377 1.0148023 1.8310957 -2.3392098 0.21205044 2.18187 -1.1557648 -0.88997835 2.1536965 0.7916886 0.7583108 -0.99508035 2.2514546 1.1171563 -2.3443513 -0.6343883 1.9363672 0.064237595 -2.3716955 1.755506 -1.3917211 0.72913295 4.5831366 2.3462834 1.2284324 -2.2628436 -2.0641937 -0.6520014 3.242077 2.8503046 -2.3777833 0.5858433 -1.9978609 6.111594 -2.5825615 0.6283168 -1.4495239 -1.6215271 1.9548551 -2.2941165 4.1852403 -2.3558319 -1.5791411 -1.7402802 0.7322499 0.691899 -4.258829 -3.0766492 -1.0393646 2.4501438 0.59705 -2.4485633 -1.1280808 -1.7982496 2.4615417 -0.79850066 -0.047241736 1.4463587 0.84483784 3.2395766 -2.9199104 -0.41077954 -0.57250035 2.3229008 2.4669783 -1.3522788 0.8727274 -2.8812814 -1.514388 2.8188875 -2.708429 3.4930253 0.24050578 1.384687 2.9798024 0.94567925 1.5858095 -5.5356617 3.6659784 3.9238553 0.6008388 2.4864867 -0.07350186 0.7046422 2.4800985 0.3904127 -0.7607781 1.5389428 3.511886 -0.1144484 -0.08867155 -2.2541242 4.010483 0.5352355 1.7289746 -2.4849405 0.91073227 -1.1663688 -0.572973 -0.3633678 -2.0107112 1.2163334 0.15088646 1.3474509 -1.640234 -0.6808313 -0.65697044 -5.2171636 -1.3851135 -2.4608295 -2.6103642 2.7025537 1.7627637 0.760157 -1.3916799 -3.2844913 -0.58128184 1.3576901 -1.5784224 -0.18611592 0.20788732 -2.9125643 1.6639863 -1.3507147 0.99335414 1.1795176 0.28354597 -1.5471638 1.7433319 2.858875 -1.104173 1.7749174 -0.606458 -1.664103 0.6326822 2.7389152 2.303804 3.4012814 -1.9920846 -2.8859358 0.7462251 0.22572625 -1.112037 -0.39836934 0.98686004 2.9330165 -0.011052132 1.3941267 1.922205 1.4567285 2.6701941 0.61101687 0.52309084 -1.7763933 3.8514616 1.3898062 -0.9538525 -0.55302876 0.83962476 3.6682045 -0.35268515 0.7017585 -4.4569497 -1.7587321 1.5135932 3.1858199 -1.5205382 -1.3859445 -3.4083302 -0.06007919 -1.7963947 -0.5340322 -1.7192675 -1.2504616 0.9089762 -4.0508685 -1.5894588 1.5857575 0.4264611 0.4449906 2.213993 -0.33441216 1.1005867 0.89142525 -1.6786858 -0.74385965 -3.2435808 -3.2118049 1.0910672 -3.4848764 0.049932003 2.5854728 1.4285303 -1.7699108 0.72472215 2.1645863 1.2485213 2.6357315 0.2908839 -1.698962 2.5975547 2.0382473 -3.6633494 0.23305291 -2.5918367 -4.6362047 1.8919451 -1.8627328 1.382343 -3.7611861 -1.6666158 -0.90763927 -1.4839187 3.5426323 2.9420466 0.1725139 0.5074998 -1.081641 1.2496631 2.5310006 -3.3314626 -2.725876 -2.0656059 -2.3761966 -2.4333453 -3.3191156 -2.751523 -3.1060514 0.2666564 0.2427519 -3.2808464 -1.1964267 -2.4656186 1.3680764 0.6455078 0.31611708 -0.73304087 1.5691102 1.1809653 -0.19915934 -2.1943247 0.5811498 -1.3555187 -1.8979521 1.5337783	Azepane is an azacycloalkane that is cycloheptane in which one of the carbon atoms is replaced by a nitrogen atom. It is a member of azepanes, an azacycloalkane and a saturated organic heteromonocyclic parent.
86289764	1.0826373 2.4969347 1.4110832 -4.1842184 -0.27024114 -3.5912552 -1.7703209 2.5375185 -3.1431978 3.0286858 4.046834 -4.493471 1.0704774 -0.92880744 0.0211294 -2.07814 0.87946737 2.5229115 -5.7664976 1.1570325 -2.2989 -2.628637 -0.3870708 -7.953959 -2.2403193 3.7958853 1.4478357 6.48825 -3.275011 -3.5914025 -0.03528543 -2.3596559 -0.2872424 3.5595636 5.5462165 3.885567 -1.8565637 7.0807567 -0.8464239 3.7279963 -1.0896231 -3.9619925 -0.3273838 -0.9055908 -4.874205 1.3359123 -1.0140935 1.5258906 -0.79272443 3.4137454 3.3725922 2.0579128 2.498713 2.6827757 1.709704 -3.296336 -0.19339438 0.87744474 0.9001182 -2.4208958 -0.60310364 -4.5580015 0.5705962 6.1763773 1.5884116 0.3292162 0.24119148 0.065879494 2.2171597 -2.7750819 1.5397931 -0.17742382 -2.8913262 2.2271452 -1.6778792 -0.41738304 -2.1150918 4.471626 1.7624111 1.3645971 -3.6204193 -1.5253838 -0.04973165 3.9500988 1.272652 -0.57935584 -0.7540237 1.1331794 6.060186 -3.0349638 0.87170863 2.3009782 3.8610315 -0.14414603 -0.19397356 -1.2119796 0.15072802 -0.7260233 0.8786589 3.3813903 2.8937957 1.6694775 -3.5994658 -0.9359769 -3.7376776 2.940622 0.2825458 1.3389289 2.6588979 3.9568088 -2.3870468 2.249912 -5.1151533 -2.635876 1.4743844 -1.4081597 -1.9840314 3.7319868 2.8078632 6.294038 6.367443 1.6117649 -1.9581282 -0.5090562 2.3767054 -7.7319827 4.4694357 6.0834026 -1.8118407 3.3746932 4.778108 -4.0999265 -3.4577448 2.2921903 4.36185 -0.956209 2.355647 0.42447227 8.50178 1.2647033 -3.2587357 1.2120156 0.7821407 2.8136804 5.9430437 -9.101541 -4.0817413 6.1596193 -4.3652687 0.69201434 1.2406871 -0.86849195 -3.7831178 1.7252424 -1.5441132 2.2145648 3.047094 5.1303153 8.4622135 -1.1297611 -6.257986 1.6173089 -1.8958972 -3.6737387 3.943955 0.3163439 4.0683684 5.8553786 -2.5780232 3.303816 1.7968849 4.944868 0.025773063 0.80917305 -1.6395997 -0.032046683 7.3594646 2.8947835 -5.9148226 -5.579598 0.6804632 -0.8581872 -4.024259 0.49976215 3.5809355 2.1892068 -1.6153483 -0.124312975 1.9248445 3.5760818 2.438011 6.546431 -0.4100954 0.19352442 0.22473952 2.7137046 2.798766 2.4805956 3.13746 1.0813313 -3.232349 0.077946015 2.2394693 2.643589 0.6940793 -4.246048 0.9965601 -1.1529908 0.9846447 -0.34094065 -1.8859949 0.82834613 2.88627 -5.3392115 1.6886451 -1.666846 -3.2383473 -1.8100264 4.6825175 -2.3294322 -1.6887889 4.284495 -3.934155 3.5147352 -8.596843 1.7718377 -3.4450152 1.4540012 -2.203191 3.6206434 0.51413435 1.4902501 -2.5391831 -1.646663 -0.49367332 -0.81113076 5.133221 -0.5396084 -3.890032 -0.6079167 -1.2402321 -1.9323107 0.65510917 -1.2171566 1.8087844 2.1014793 0.3296208 -1.0160904 -2.7289615 4.1623054 4.347928 -0.07790992 -0.80855036 1.6972215 1.0638286 -2.5912862 4.3947515 -4.3677306 -3.6860702 -2.7700713 0.32186773 -3.9305468 -1.1054844 -2.1010814 1.6730784 0.5706014 3.4694262 -2.8017488 3.8004436 -2.2109714 -2.9742863 -1.5191045 0.99696267 2.0941257 0.425307 6.8304925 -1.9939035 -1.9298489 2.707407 -2.3604987 -4.174561 1.2999108 -1.0611986 -1.5839479 3.789788 1.5016991 0.69041836 -0.7348958 3.7324338 4.1186905 3.6079552 0.27653116 2.4568436 -0.41539672 1.4160581 -3.3928826 2.5909255 -0.104887694 3.1859055 3.189779	(2E)-11-hydroxyundec-2-enoic acid is an omega-hydroxy fatty acid that is trans-undec-2-enoic acid in which one of the hydrogens attached to the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-undec-2-enoic acid.
5311071	8.642265 10.337443 -3.3052 -4.0309296 -7.588142 -6.2496395 -7.746635 -2.0359352 -4.4673796 7.95996 8.91471 -8.825288 -0.07212922 15.571883 2.8498373 0.5111419 10.093132 -1.1455816 -10.225603 7.452748 -9.598024 -5.7643304 -7.623084 -4.778559 -11.139752 2.986787 2.4802527 19.269815 -0.8208507 -5.5067725 2.6906018 0.7267593 -3.6553211 8.160796 17.96183 0.8717767 -0.28611445 0.9407629 -6.4220977 0.69085497 -4.202469 -1.0054479 10.1510315 -0.4930676 -4.3925257 -3.03805 4.3292475 -1.9622304 -1.8713799 3.6815975 8.6671095 -1.6602918 3.9072123 0.17336561 0.67767024 5.088906 1.2478402 5.575016 -0.44592035 -2.5016925 3.1542792 -8.366327 -3.2117655 11.984106 -2.4375768 -0.6993869 3.2084758 5.890912 2.453753 -8.886189 -2.1407607 5.7628407 -7.582517 -4.117306 3.2439482 -4.678087 -6.2288074 14.310757 5.4775543 6.6128864 -3.6497564 0.23257895 -0.41717336 11.845948 3.6077447 -7.848975 0.7730328 -7.67451 16.86479 -8.490932 3.1386962 -4.3268213 -1.850724 1.1893936 -4.1377997 7.399461 -3.3868253 3.0408108 -5.810435 -0.7698135 3.677123 -10.07693 -7.8192525 1.3054419 5.562342 4.570983 -9.589016 -3.2671576 -4.8627434 7.9373207 -8.844781 -0.066042095 -1.5363365 -3.3375754 4.5803313 -6.1857634 -3.959924 2.2524297 7.5251484 11.077127 4.955055 2.9731686 -0.55697685 0.820086 8.147833 -14.391644 13.556437 7.2253556 -5.4393945 6.3097005 6.973809 -1.0157303 -11.688298 0.84365773 8.6857395 -0.18844007 4.4426694 3.7729545 8.888417 6.563189 -5.3141317 0.9334184 1.8367866 6.5780478 1.3979042 -6.328318 -7.1627765 7.02408 -4.104353 -1.9079015 -6.076513 -4.8782125 -10.228329 6.0108533 4.736691 -7.45661 0.42549977 5.122367 7.392522 -6.00299 -5.3135276 4.96956 -3.8425868 -5.3609653 -9.085143 -1.0277734 7.8596 3.4436402 -0.90850127 -1.58571 -4.689781 8.559216 -0.87672734 2.8505337 -4.804524 -2.5935175 -1.1390978 7.369598 -3.6239138 0.38227293 -0.17039895 5.171507 -7.2595997 -0.75273144 5.1816096 -0.48838958 -3.384955 -0.19464864 2.1101685 5.3257174 7.726471 9.157411 6.791309 -8.448927 3.9677987 2.321144 7.246949 -1.1753163 4.435342 5.5581465 7.8390718 2.976407 5.0760384 5.4936013 4.738094 5.0118995 2.4946473 -4.988683 3.069511 1.5235555 2.2952542 -2.4638262 -2.6306806 -4.0098476 1.99653 3.2571895 3.6390665 -5.6369843 -1.4740379 0.6243721 4.5971518 -4.6161394 -2.707349 -0.7309315 -2.3341458 -4.5510035 -6.0466604 -0.9361315 -2.4461212 7.5310125 1.343495 0.091800526 6.999949 -1.7225751 5.6659627 -0.6615281 2.4290228 -0.76122016 -2.0477748 -10.542011 -9.386043 -3.7793972 -2.8284922 0.5247907 -5.231633 4.463568 -1.8259903 3.4833813 -3.8786068 -3.3584476 4.920554 3.046551 0.44076443 4.7904625 1.4057513 4.4461045 7.484498 -1.7042997 -2.4980624 0.66626394 -5.3160753 2.242401 -7.8057704 -0.17457655 -6.9299717 0.08430694 5.523597 -0.98187804 6.3566175 1.321332 -2.229754 -5.275174 -4.783002 6.953872 4.870464 -0.3262854 0.4863295 1.8988918 -1.1816308 -8.984711 -12.987209 1.3112955 -1.6568111 4.2357144 2.0504117 -4.171933 -11.879204 -2.8498642 10.254116 6.033252 1.8295872 0.50964916 10.492804 -2.3733273 -3.4596603 -10.813187 -0.43869016 -2.36664 -1.5939238 3.7401116	Dihydrotachysterol is a hydroxy seco-steroid that is 9,10-secoergosta-5,7,22-triene substituted by a hydroxy group at position 3. A synthetic analogue of vitamin D that acts a bone density conservation agent. It has a role as a bone density conservation agent. It is a vitamin D, a hydroxy seco-steroid and a seco-ergostane.
21121407	6.307374 4.905963 -1.5668259 -2.7539089 -2.6638033 -9.67963 -4.321579 1.7295978 1.815246 10.356486 7.826866 -9.228085 -3.5694318 9.799949 2.7940018 -0.07799858 8.289227 -3.6925178 -12.195431 7.3817606 -10.661007 -9.408254 -9.242785 -3.7276359 -9.746651 4.1366024 2.9934294 16.51804 -3.4524937 -6.695119 0.18383005 2.733077 -2.765845 9.324736 12.677568 0.76980054 -3.5375314 7.379867 -7.13546 0.23646837 -7.520389 -0.43033665 11.729805 1.9721049 -5.081746 -1.6774561 4.377339 -0.8548656 -2.5463333 9.0197935 4.9293547 -2.7882392 7.8102794 -1.1628383 2.7966928 6.111697 -1.0689478 8.310287 -2.025866 -2.2568674 7.455332 -8.125513 -1.8829237 11.6445875 -5.664971 -2.9104044 2.6389158 4.75088 3.0995443 -5.5751367 -4.400633 2.233954 -6.464636 1.0489739 3.6528249 -7.408969 -4.998229 11.5241375 5.23445 5.6294346 -3.1184351 -2.9387684 -2.305905 9.493153 2.5337565 -8.321966 4.7656603 -3.2311776 14.400439 -4.630467 5.2841096 -1.604428 -4.3415213 2.6569965 -2.8311844 5.313651 1.3441415 -0.23163664 -4.0375824 -0.7659242 -0.064423144 -5.9837017 -11.189784 2.1690562 6.409158 5.501288 -10.012662 -6.6049542 -5.1086493 9.672182 -13.596399 3.507445 6.7684016 -1.640815 8.110907 -7.237217 -0.67075217 1.7293934 5.6547847 11.980925 6.6520295 4.1202264 -7.4997754 -4.0891547 7.7808766 -12.392082 12.394755 4.1908712 -6.3472867 8.423042 5.8760595 0.7089585 -9.889441 4.3469915 8.6543865 0.29669228 9.023804 2.8516026 9.912983 7.7833643 -9.344313 1.8587749 2.7465048 4.517577 4.987076 -4.1927 -9.593185 8.999472 -5.9340672 0.5855079 -0.5828886 -3.1099741 -4.8883195 0.99699026 4.171306 -1.9437667 8.565862 5.3034163 9.455751 -2.6755824 -9.108229 1.1473608 -9.754123 -3.2037742 -11.232798 -2.822283 11.207205 3.193526 -7.551338 -3.2352188 0.51373684 5.5481133 2.303973 1.8769214 -3.8210497 -2.1545603 4.497294 12.760028 -4.636564 0.067258924 -3.7037315 8.997288 -7.765133 1.2435699 5.967826 2.3510742 1.1784093 -2.9092255 4.4458175 4.635477 9.13851 10.233241 5.813334 -5.769884 2.3299396 3.7937293 7.727557 2.386232 2.9132264 4.2786336 3.2805388 -0.36290506 9.0898 8.873425 6.3265095 5.7111993 2.3857355 -0.20668848 2.2992537 7.9735384 -0.22848675 -2.3648584 -7.5609264 -5.951806 1.460953 3.5177975 1.6291258 -5.0605874 -2.0234277 -2.020711 2.4387193 -6.249636 -5.347932 2.135258 -0.83682156 -10.060383 -7.0066094 2.8721995 -0.044097662 8.366536 0.07566327 0.09344573 3.454717 2.0077791 1.8389776 3.426035 7.357579 1.1554054 -2.8359506 -9.0663395 -6.8293204 -2.2103384 -3.9299629 2.5596724 -4.8903766 1.5723492 0.5081506 2.9964101 -4.100885 -5.7033567 4.645463 2.2258687 -1.995425 4.166947 -0.81331974 7.663195 5.6104774 -6.671263 -1.6352714 3.1090236 -5.340886 0.5642334 -3.1396446 1.344425 -3.3732648 -4.8632975 3.3348997 -2.3826983 7.128892 0.4364786 -2.5305295 -3.3758914 -3.8604898 6.2937455 11.788355 1.3886217 -1.3553591 -4.9856067 0.52684706 -8.016726 -8.636129 -4.6759863 1.1398264 0.9203882 4.9746594 -10.87966 -10.484513 -2.6468873 13.370166 5.10227 4.8542295 -4.1164455 15.337946 -0.82009876 -4.5289702 -13.710176 0.7528451 -2.400606 4.9450307 5.844392	3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid is a synthetic cholanoid that is a sulfonic acid analogue of chenodeoxycholic acid. It is an alkanesulfonic acid, a cholanoid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It is a conjugate acid of a 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate.
9810701	3.9767666 15.195378 -2.662143 -8.104153 -11.059624 -17.112537 -12.325419 0.63917094 2.2523224 9.188432 13.565826 -8.280883 -0.16128975 12.948008 4.9953575 -2.3800857 15.274722 -2.3146484 -24.73258 9.777313 -2.468843 -18.374254 -7.013249 -4.039144 -9.870076 -4.687719 -0.3270133 19.788069 -1.447126 -15.436402 0.96952325 -5.43814 -1.7889895 10.435915 12.8393135 3.4228578 -0.42137933 11.293359 -3.1629255 -0.27271533 -9.686319 14.147398 12.677934 -11.482384 -6.2509236 -8.359137 4.55474 -0.5202034 -3.460456 10.497072 18.081978 -8.081766 6.5139318 2.6096792 4.983324 5.668622 -7.2191043 1.1679782 -8.22005 0.08222861 6.2528834 -7.5673013 -2.9238172 21.661022 -9.22228 3.3501806 6.931607 5.390772 1.5910563 0.08032523 -6.47161 8.836274 -15.388196 2.708804 -0.073552094 -2.7469928 -14.8559885 16.61425 7.2689424 17.350746 -5.6605906 -5.248993 2.2346022 11.482687 -2.521479 -10.931913 7.525584 -6.9403596 20.138193 -4.2655926 0.19398414 -7.011703 -4.27783 6.606305 -4.5040245 6.9711595 7.6211114 3.9255118 -10.802425 -7.4365225 3.4330316 -13.404454 -13.220237 -5.216711 10.698759 4.328748 -4.2231297 -17.11886 -3.3193955 8.991312 -6.9399405 -2.473708 -3.9668133 -4.3472323 17.947906 -8.041817 3.9544187 4.1536975 7.1640472 11.192745 1.0557545 0.8719136 -8.7216835 -4.5048747 14.862382 -21.73132 16.629921 10.598541 -1.510038 9.597413 8.867376 3.8107405 -19.644655 11.29718 19.372684 7.3711157 -0.5306748 -3.7204857 13.246122 15.080145 -5.611109 -1.3407648 -5.9193296 3.4647107 19.359615 -17.642788 -8.000342 8.753808 -11.392358 -1.1684935 6.757247 -4.4393353 -23.122602 5.709673 4.864734 1.7273674 10.595506 6.7805037 11.154055 -14.690396 -12.643029 1.7770337 -6.2552223 -6.9635634 -4.7494965 -2.595634 29.255884 13.007023 -19.80388 -6.7414737 4.047634 11.910048 7.44424 5.4868016 -3.5494623 -7.6854153 11.283138 13.987728 -9.042371 -2.7146282 1.9427588 1.3560042 -19.038876 -0.7306128 2.6738057 0.009091213 -16.663673 7.569729 2.640341 1.6434352 13.751552 5.5798693 2.8895254 -6.6276097 3.341971 -2.985972 17.036844 1.1074064 -0.058618538 4.8803267 -2.3417757 -8.037008 5.3614173 15.693735 6.6724467 2.6356423 11.219293 0.269373 12.949576 12.405553 3.91343 2.6424909 -4.464347 -7.922679 4.283348 6.8020773 -4.81683 4.0801663 6.1861215 1.2292485 4.2977605 -10.989477 -9.413874 1.3045241 -13.304222 -6.0051484 1.7071085 3.4109454 3.0285642 5.105905 9.856466 15.414026 2.528309 -3.8169184 -0.90129906 4.1714435 1.0172167 -0.9998354 -7.93374 -10.934941 -3.4011292 -0.1221917 -8.634303 2.4458342 -3.999763 -9.829039 -0.7398081 2.4946024 -10.376292 -5.5477047 4.195182 7.5142016 -3.4551926 -0.7566181 -2.6524477 9.56226 4.277001 -7.574332 4.0634828 -0.18647179 -8.194233 -3.8765218 -7.482749 -1.0573316 -7.303344 -4.66075 -2.4235516 2.1399145 5.5534425 -1.7432075 3.9541829 -7.4575973 -0.11267933 17.376104 16.73062 -4.335884 0.68836945 4.8393283 -1.6384954 -3.4118564 -19.326462 -11.341844 -7.120418 11.652893 4.7877355 -9.39961 -1.9275675 -2.110427 12.754119 2.9232724 10.119557 -3.1200562 23.907238 -1.3603005 -3.1907792 -22.981775 3.7830186 -2.4631598 4.301577 14.145011	3'-N-debenzoyltaxol is a taxane diterpenoid that is paclitaxel which is lacking the N-benzoyl group. It is a biosynthetic precursor of paclitaxel. It has a role as a metabolite. It is a primary amino compound, a taxane diterpenoid, a tetracyclic diterpenoid and an acetate ester. It derives from a baccatin III. It is a conjugate base of a 3'-N-debenzoyltaxol(1+).
136041711	2.967299 9.440105 -1.5543292 -14.766504 1.4024785 -11.030375 -7.983337 11.167029 -13.800221 9.247179 11.945355 -17.569105 2.1305294 -1.865303 -0.80727774 -7.0073633 3.0139227 7.235745 -17.71426 5.9457583 -14.369996 -9.350452 -7.41915 -23.876211 -5.49508 11.907312 2.4133866 19.766024 -8.5483465 -13.0974045 3.2447906 -7.2048264 -0.25861534 15.148927 13.971305 8.4578085 -6.593749 20.806936 -1.3933238 11.432827 -8.831667 -11.640639 2.4943469 -3.6174834 -16.600382 -2.5168695 2.8937614 -0.3059673 -4.952762 13.972269 16.136547 2.896383 10.121502 10.377662 7.79659 -6.0771875 1.885011 -0.58730924 -3.7410355 -4.8123784 -1.289841 -16.730097 4.48569 21.294758 2.4059744 4.681186 1.6047949 2.0128527 3.4551616 0.09084787 -1.1239402 3.1450546 -13.885773 5.9210324 -5.1845512 -4.391632 -6.6513987 15.167079 10.265137 10.098973 -16.020298 -7.9313364 -1.0809983 15.492842 7.525875 -7.064641 7.584508 3.3204715 28.742582 -10.439984 1.8806939 5.326064 2.3765354 3.6775513 -5.4804277 4.078812 0.010835491 -3.7061977 1.7626677 9.930545 9.172307 -2.549998 -16.18583 -5.717004 -2.4479563 5.4064198 -2.0585415 -1.7842573 1.1110109 19.048916 -11.3111105 4.187182 -14.993272 -0.80804825 9.523181 -7.7543144 -0.6201292 8.01264 10.144568 19.776512 14.43554 4.507957 -14.602211 -2.307137 13.163637 -27.57638 22.663502 21.181528 0.8227984 12.764806 22.622742 -7.409415 -19.76348 14.818256 19.96411 -1.6859626 6.3740788 0.41282788 25.394054 3.7672074 -11.005361 0.11774393 1.0685637 13.494026 19.30316 -25.454956 -9.446437 20.654194 -16.943092 2.6220822 7.784904 -3.551968 -17.16365 7.2790904 -8.983986 -0.26979685 16.68725 14.188144 21.920181 -9.100887 -20.36615 0.889971 -17.673864 -13.133417 10.061537 -6.8042355 23.933079 19.451199 -9.53736 5.3715744 0.91803026 10.182223 5.228116 2.7082617 -2.350821 -6.8192387 20.818024 14.259137 -25.922428 -18.00314 9.132752 0.12571472 -14.32816 3.1946583 14.279013 5.2832255 -7.8874145 6.309448 5.6694164 14.99568 15.16109 19.207253 -0.35026515 -3.6551316 -7.57309 1.0405221 6.7610273 8.358381 7.9138975 3.347419 -7.2892213 -10.02733 7.6715016 12.776334 1.6900102 -9.696811 6.8239865 1.3489875 2.264188 8.150977 -2.706615 3.1966078 10.877218 -10.406932 8.948586 2.8168383 -14.218261 -4.7162647 8.665346 -3.160231 2.2886543 0.14270063 -12.56954 4.0803604 -31.1977 0.24101727 -2.7904687 -0.4982115 -10.910363 9.41443 -0.19927104 5.207858 -8.30062 -7.75549 4.6221223 6.7275085 12.246619 2.8516893 -4.181112 0.20802753 0.10252918 -9.14965 -3.911675 -3.2255213 1.9777129 -1.9444755 7.288108 -2.5323968 -13.567897 8.857589 16.862387 4.5342455 2.9105883 7.2028008 -3.7033496 -1.3933463 15.0936985 -17.349764 -6.128798 -11.094712 0.32473448 -11.3871975 -6.091714 -2.3383245 1.9163073 -1.0137224 1.0520526 -5.4781084 17.51708 1.5056045 -8.135356 -5.4822774 5.560579 11.573988 14.105429 5.211544 -6.8196254 -5.3075995 3.057908 -9.721756 -18.052334 -7.009033 -7.3243513 2.553711 15.886316 -1.1062363 2.159674 -2.8712718 12.885006 5.5747037 16.675283 -0.71712524 15.662067 -4.2715974 4.1548142 -22.21842 10.222054 -0.7960272 9.479128 11.15494	Mycobactin T:iron is an iron coordination entity, being a complex of mycobactin T with iron(III). It derives from a desferrimycobactin T.
16667373	0.20085633 12.635523 2.8067088 0.20954344 2.4948008 -22.669964 1.8151324 6.862927 13.51809 4.2907777 5.031991 -8.145885 -7.3633013 11.004766 3.2020445 -5.019127 4.448022 -4.466692 -25.48518 12.781272 -10.989798 -16.10668 -13.951533 -6.046007 -10.67721 1.1291577 0.76962453 8.865046 -1.9207641 -9.996492 -0.18633534 -2.515121 4.099565 9.4904995 17.74407 3.110712 0.051625192 9.964676 0.43886 -1.0746056 -10.004697 6.188645 -1.4762197 -3.7330177 -8.336975 1.0698107 3.372172 4.5592284 -1.4870545 11.925155 14.847087 -3.8974192 9.6612625 4.880704 14.915909 -4.548883 -3.8769946 1.7159194 -8.309973 -3.8866153 4.803875 -5.681194 4.1563497 5.9552135 -6.21329 2.412387 5.12205 4.214648 3.5320516 -6.319667 3.0345294 6.2862077 -13.52758 4.8476124 -1.2407013 -3.9686317 -18.585182 11.01935 1.8465823 4.2932024 -7.663866 -11.381453 -3.289001 2.39713 1.2748185 -2.659202 12.953994 6.100511 9.949831 -5.6033683 -2.4641361 -1.1162643 2.6305146 3.746961 -6.474746 -1.1731436 12.266644 0.07672274 1.9952447 -2.5793974 7.9828935 3.0750015 -15.864772 -1.8094764 6.221564 0.036661364 1.4953507 -2.1650846 3.2387004 11.240714 -11.22804 -0.83957714 -0.8528105 -1.5042169 17.218147 -5.037692 -2.31392 0.69555914 12.321787 8.634702 12.901061 0.07015682 -19.005747 -3.4407434 9.562204 -19.96051 21.12792 12.151657 -5.841257 13.944175 4.185419 5.046801 -16.339169 16.539324 24.884178 3.6040175 10.237652 -1.172558 18.597044 16.305973 -2.1042044 -3.022263 2.9652832 7.7393613 25.877937 -9.081463 -4.451557 21.661818 -14.264893 1.3369472 12.18281 4.220754 -19.28186 0.35146555 0.505376 5.5361266 18.886131 12.508195 18.246498 -7.1535296 -15.057072 1.7723308 -16.895927 -3.7592442 6.87095 -8.807869 28.791395 8.072131 -15.056861 -1.5021033 9.073973 11.05442 10.759088 -5.3630257 -2.1480238 -3.25153 17.892086 10.9027 3.3379707 1.3865051 -7.372811 2.0994258 -9.872475 -1.4211674 3.6762986 -5.0620437 1.2403804 -5.873975 2.627991 -4.0150065 10.882445 7.439017 4.157815 2.8847966 -4.307002 7.122741 4.2636075 -2.1572409 -3.7550468 0.8369835 -5.174425 -7.0408025 7.193978 15.000252 7.7719913 4.1365623 0.47829965 -2.401169 5.3815746 10.529179 3.275221 -1.5315094 -6.2842593 1.4377198 -4.494685 7.364898 -1.8460698 3.3304594 7.6891017 -4.7232504 -3.8732703 -6.9757957 -4.941066 6.191215 -6.595641 -11.119445 -8.012199 -0.9200793 2.732285 -0.31479502 -0.29118747 6.3037834 1.4766506 1.5525085 -3.5695753 -1.4321756 12.439176 -2.1757514 -10.033826 -6.032299 1.449413 -4.515475 -4.2325892 -5.0604715 9.962594 -0.058875315 3.278804 -5.213293 -2.1977465 -1.9193667 7.392599 5.739344 -0.9304806 3.8710704 3.6427336 10.496186 -0.08393562 -16.106506 -6.312048 1.5499076 -4.5660768 -4.964423 0.033423446 -0.85749614 2.110492 -5.123347 4.528561 4.1485415 7.675353 -2.9352896 2.0273147 2.9598603 5.4096165 -1.4954329 17.385284 13.012746 1.1986969 -10.027126 4.442741 6.5487895 1.8695717 -7.358899 -4.1868396 0.5479711 10.174128 -10.816761 -4.1569753 -7.1267548 10.18176 1.3902282 6.2218223 -5.101739 18.164745 -5.808534 4.691126 -13.336408 -6.12676 -0.79121566 6.8502674 7.1556726	UDP-N-acetyl-alpha-D-glucosamine(2-) is dianion of UDP-N-acetyl-alpha-D-glucosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a nucleotide-sugar oxoanion and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-N-acetyl-alpha-D-glucosamine.
457801	6.7881947 5.2301245 -2.3010502 -4.951005 -5.571811 -7.9493194 -7.0556746 -1.6000837 -0.34011522 9.411026 7.1351266 -10.227872 -1.0021244 12.054252 1.9429448 0.82632947 7.6122723 -4.4092484 -9.171127 6.9609056 -11.190119 -8.91805 -9.79404 -3.7413096 -11.248923 3.645941 1.4644235 18.336815 -1.891149 -7.141774 2.0953484 1.3006974 -3.967909 7.687029 13.764653 0.78153586 -3.3229258 4.5950046 -8.007034 2.0088422 -5.1076775 0.14416659 10.863988 -1.0802733 -2.9196012 -5.0059576 4.1216817 -1.409876 -1.5466752 8.254715 6.8345437 -3.642491 6.0644445 -1.2263747 3.3021765 5.837278 3.5563188 6.735042 -1.7158778 -1.3912828 5.2042108 -11.153157 -1.7153867 13.851972 -3.468052 -1.9579495 3.8228374 5.0539517 2.077369 -4.2839494 -6.121574 4.8364697 -7.590944 -1.9121623 4.0658336 -6.1746244 -3.3133192 10.742961 3.9706051 5.649212 -4.081455 0.35490966 -1.2605517 10.334443 4.305287 -9.214158 6.4432483 -4.688693 16.686745 -5.8696876 3.9922433 -2.5619075 -3.344576 1.6565081 -2.6780462 8.142355 -2.9016838 3.1484573 -4.989369 -0.069127895 1.0044593 -8.839456 -9.209182 0.74640614 4.981102 4.2805567 -9.553192 -6.4273643 -7.1883802 9.248914 -10.058659 -0.022823468 2.0840268 -0.0912031 6.1457458 -6.166112 -0.3283411 1.7001089 6.9468546 9.818092 5.462493 4.463543 -4.068907 -0.9355981 7.8084764 -12.999822 11.795609 7.485275 -5.755026 7.9772167 8.490037 0.62159294 -10.9653225 2.1466417 8.17749 1.4527215 5.0796523 5.311254 10.840086 5.733183 -8.923515 1.2012718 0.255558 6.007355 1.0623728 -8.718152 -5.8480825 4.868512 -5.6197405 1.2806492 -5.2503357 -4.4763727 -8.656939 4.4625864 5.4709263 -4.3850794 5.500811 5.9655495 7.348971 -3.6533225 -7.3332067 2.2875261 -7.013012 -7.4435306 -11.676605 -2.1967907 8.295042 2.5140676 -5.000526 -2.3396 -2.1733606 7.2432766 -0.08176976 3.406138 -4.25795 -4.641933 1.3221518 11.808009 -5.9650607 -2.814238 -1.5083295 7.9129114 -7.178227 0.048921503 8.036673 1.1664748 -1.6845384 1.0028735 4.3482666 6.918933 7.455837 9.669123 4.874549 -8.059344 3.3320105 0.9687172 7.4972715 1.7573164 3.1603894 3.912378 5.1442647 0.3236621 8.288023 8.910913 4.933799 5.5642653 3.3985524 -0.97834694 2.5584102 5.8046594 0.27839962 -3.583677 -6.3791013 -6.1325192 0.751678 4.8084416 1.184923 -3.7272255 -1.1301574 -0.32267106 4.4803042 -7.249266 -4.6759276 0.5619695 -2.254849 -7.1771812 -5.297548 1.8114609 -2.115428 8.737709 -0.18384178 -0.45441848 4.4606395 -3.1935856 5.7677603 3.027225 5.5774155 0.7783945 0.03496664 -8.623545 -7.71083 -0.39796287 -1.3768711 1.5345196 -4.50981 1.0814874 -1.7721651 4.000379 -3.606243 -6.102088 3.812839 1.8413666 -1.9895418 4.2728457 -0.4292556 7.205786 6.4904976 -3.113823 0.40428954 4.0612555 -6.0673122 2.7994382 -6.066347 0.64058954 -4.020041 -2.0887494 2.9443414 -2.8362186 6.5986624 -1.6230197 -1.790255 -4.5217257 -5.7701 6.22409 9.7367115 -2.6987848 -0.48776352 -1.3350205 -0.39490473 -8.177313 -10.931359 -2.215083 0.4382382 3.32438 3.7329829 -7.1887684 -12.638567 -1.7648975 10.788882 4.4736547 4.354949 0.72750825 13.622317 -3.605491 -5.6390166 -14.169216 -0.031346485 -2.9383168 0.7083004 5.3002024	Clionasterol is a member of the class of phytosterols that is poriferast-5-ene carrying a beta-hydroxy substituent at position 3. It has a role as a plant metabolite and a marine metabolite. It is a 3beta-sterol, a member of phytosterols and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a poriferastane.
68077	-5.6499305 2.3163621 -1.4994836 -0.89282125 -0.9406503 -7.4297876 -8.202185 -1.706195 0.028874293 -0.05009654 12.000957 -11.346151 -1.087786 20.029615 8.228138 -0.35214102 5.455016 -0.5475104 -15.569935 9.716242 -2.6381516 -3.7459247 1.5206094 -5.111073 -2.2745104 -2.1216295 -4.0904784 11.39864 -2.5316055 -2.2471316 3.7243176 -1.7066145 6.032677 6.3048863 2.2539458 6.21597 -0.5372395 1.8641839 2.8151379 -3.6065903 0.8987999 5.963612 -4.3965993 -9.189718 5.4864645 -8.754038 9.545939 -9.179071 5.300093 6.304013 7.5316706 -4.096028 4.4309278 5.9499927 0.29294255 2.490034 -5.0740447 -5.2370977 -7.239414 -3.8654857 -4.30521 -2.8351915 -5.629826 6.134362 1.2598767 -4.597219 1.8813839 1.0090048 1.6262033 5.9192405 2.4274168 -1.9123062 -1.2374113 2.8529274 -2.7250593 -2.857398 -10.611603 14.941685 8.434 10.364076 -2.5841634 -6.489991 -0.0845142 -0.47526878 2.3333793 -1.119151 -3.9590058 -5.4452386 14.666918 -3.6678653 -4.9760723 -6.394805 3.3186991 -0.5486925 4.7415266 2.7778614 3.6431625 0.5177588 0.26777458 -0.9346204 -0.5743693 -9.468121 -7.070515 -4.252142 2.9209082 5.802183 1.4427556 -10.711081 3.6088924 3.0229917 -5.0336313 -2.9789078 -7.762126 -0.9776093 8.643181 -2.96545 1.5247128 -0.8218934 3.3626852 3.6436746 5.938223 0.8152322 -3.223813 -0.93606293 9.623427 -10.530659 8.191692 4.627886 -8.434527 3.1769722 4.467575 2.3803046 -10.607877 5.0415344 11.737551 5.725304 -1.308267 -1.3289237 3.0460415 9.087798 -5.101172 -2.660951 -5.3268037 4.5076094 12.55502 -8.402249 -1.2124228 0.92470694 -5.8792405 1.2663391 8.808362 -2.7916996 -15.949582 4.424719 -4.8886147 4.56651 6.910969 0.6491053 3.9122589 -9.8845215 -7.528599 1.412802 -2.8226917 -3.5262191 14.507139 -5.1644216 12.063463 10.697057 -5.3902645 -2.8430202 5.2195716 4.1466475 5.5879006 -1.9345824 3.1743379 -3.1083724 6.1035995 3.0481222 -5.522862 0.4782933 5.3554997 0.122021176 -6.973239 -4.4393954 4.701448 -3.93624 -8.840151 5.531894 1.2294892 1.4959785 2.4374008 -3.0540488 1.9887111 -1.4058384 -4.9024787 -1.8536172 2.1456592 -4.6613193 -0.6908951 -1.5334411 2.2729652 -6.2337646 2.279147 3.4006922 0.7721292 0.116584174 -2.9598389 -0.5153665 4.8247066 3.1526012 -5.3998613 5.5814953 0.6948721 -0.30136716 4.3566856 3.305757 -1.0721866 8.849171 -0.51382136 -2.493977 4.621099 -11.156263 -6.273401 -1.5853701 -8.245394 -2.4347196 11.5063095 -3.3167214 2.5709434 -5.238509 5.138752 12.470486 0.62527955 -4.6219044 -2.0099916 0.25268236 -2.3588016 -0.2301754 -1.842823 -1.7872406 -0.051263057 -5.923958 -4.1001997 -2.4110034 2.0839615 -1.4781599 6.8333297 -1.1313186 -3.2634418 0.77548766 -3.1240864 4.913677 9.398989 -1.6641823 -4.417709 -1.4663856 1.8919777 -7.0779824 2.207078 -7.118646 -2.6802144 -5.60421 -6.090608 6.222718 -6.5451427 -0.23769855 -4.4536505 1.1961998 0.022584625 5.863071 5.1873584 -6.217866 1.2857971 10.449859 12.93773 -2.2975361 7.3612766 5.4312205 5.252426 -1.7838168 -13.0762 -8.350141 -11.8648 10.614001 7.646236 -4.7179847 6.683651 0.5620928 6.9514966 -0.012684464 1.5588241 1.2176152 11.281905 -5.2490644 3.4422915 -4.0982003 -2.1632495 -0.71363246 1.7113851 8.926629	Tangeretin is a pentamethoxyflavone flavone with methoxy groups at positions 4', 5, 6 , 7 and 8. It has a role as an antineoplastic agent and a plant metabolite.
54199934	1.6869345 3.3456395 0.47305924 -5.8337655 1.8740438 -4.705428 -1.4570373 5.0747404 -4.978233 2.645597 3.527602 -8.536487 0.05028069 -2.8252542 -1.6848176 -3.2928317 -1.6962956 3.6215136 -7.8889923 0.3079831 -5.2973504 -4.1716285 0.7434629 -11.444103 -1.8650683 5.7705007 0.87702066 6.681832 -5.0043883 -4.8443146 0.80074507 -4.107549 -1.0364727 5.656488 5.015907 5.7093134 -4.421681 11.824405 -2.2756898 6.867212 -3.0165873 -6.313567 -0.60556734 -1.2594701 -8.849747 -0.071657725 -2.333599 2.8633628 -0.13986135 6.5092826 5.39439 3.807989 4.4223137 4.8246517 3.5718162 -5.679333 2.2647078 -0.708034 0.9379057 -3.1000514 -1.0542152 -10.1353655 2.5148036 10.720834 4.716635 0.51365584 -0.087847285 -1.2911642 2.1020012 -1.1754969 0.21865377 -1.1937398 -4.036024 5.321982 -1.9770002 0.24729468 -0.44631907 4.7599826 1.2664214 1.5221438 -6.400125 -2.1333492 0.61976653 6.1029387 2.3904836 -2.0465188 2.923598 2.8584387 10.061254 -4.0806274 1.7803496 5.445081 3.8541462 -0.66144085 1.0882084 -0.15486884 0.26757205 -0.8241032 3.7117717 5.6993628 4.5902348 3.720265 -4.731425 -1.8094474 -6.5445404 4.3255644 -0.119686805 2.7276664 2.011521 7.6064873 -4.2093096 4.262776 -7.003155 -1.5353458 1.0884008 -1.587789 -0.5895421 4.3509026 4.807356 7.7706375 8.667254 3.766285 -6.5843787 -1.0997254 2.1259577 -10.231801 5.830292 9.127539 -0.25902367 3.925143 9.7863245 -5.210308 -3.9994311 3.5030124 5.534446 -2.8942928 3.1595752 2.7763038 12.317405 -1.3164965 -6.4558387 0.5703826 -0.27429435 4.645481 9.599569 -12.599766 -4.2755237 8.405405 -6.078834 1.9488 2.5767863 -0.7521498 -6.4075084 2.932773 -4.194606 3.1599436 6.1190333 8.877679 11.753589 -0.15153411 -8.396535 1.7305053 -4.4784327 -6.367888 5.851665 0.24210256 6.5213346 7.106089 -3.7505193 5.8586373 2.95798 7.827867 -0.21223804 0.89601064 -2.311783 -0.1502855 11.783523 5.0503564 -10.440518 -11.776102 1.4702996 0.34562856 -4.9659777 1.4704123 6.6182647 4.197368 -2.9070263 0.73467475 5.3503356 8.013666 3.0228577 10.804501 -2.7604382 -0.36673793 -0.81931335 1.6972103 1.4752902 5.659887 4.506522 0.7642684 -6.048975 -0.808432 2.6247416 3.523487 1.3603686 -6.7378526 1.061136 0.027317518 0.9500918 1.4563624 -2.3650615 -0.2754387 4.2918444 -7.3265395 0.69038993 -1.3160921 -6.800687 -2.1236734 7.2020297 -3.8249881 -3.2141526 5.381248 -3.8902507 4.7656164 -15.662236 1.6350281 -4.5396957 1.6707959 -5.9366493 6.523729 0.09332685 1.9558516 -4.7787185 -4.0330977 1.3014036 0.21141692 9.303945 0.6260932 -4.2259245 0.52822584 -0.7733965 -2.4704287 2.811389 -1.8240844 4.198681 2.242881 1.6338437 -2.3275557 -4.423025 5.0412197 5.954909 -0.29967052 -1.7957454 2.630819 0.17582425 -2.630276 5.914647 -6.0313687 -5.544503 -3.014471 1.4265532 -5.4394956 -0.2742487 -3.7812324 4.2409573 0.70379376 1.20897 -6.292972 6.647781 -2.8171616 -3.810446 -3.314427 0.92957795 2.4682581 1.4845705 8.310969 -4.089416 -4.000707 5.173602 -3.949662 -5.3831415 -0.7740313 -1.2325864 -1.8691324 7.2945952 2.5794458 1.4168705 -0.19818078 5.253024 3.5193992 7.2235518 1.4211105 5.5915794 -1.4943514 1.7664906 -8.348621 4.2944517 -0.53819567 4.3246517 5.219649	(S)-3-hydroxyoctadecanoic acid is a 3-hydroxyoctadecanoic acid in which the chiral centre has S configuration. It is an enantiomer of a (R)-3-hydroxyoctadecanoic acid.
5363234	4.217288 5.1912737 2.4904718 -8.755051 2.1672828 -4.1658463 -4.412038 6.8519907 -7.7257814 5.4283485 7.634509 -9.569739 2.9843996 -3.8570514 -2.1438234 -5.5827436 -0.17154783 8.142358 -11.1022005 -1.7306368 -5.126048 -3.2622283 1.4835742 -15.973754 -3.2867239 8.850467 0.43682852 11.634271 -7.836058 -6.7946825 1.3773153 -6.3770247 -1.741782 6.9414186 9.706826 7.0318575 -5.902364 17.499147 -2.7676818 8.838947 -1.9712447 -11.439672 -0.6944474 -3.309665 -12.143968 0.19007824 -3.1397996 4.13464 -0.7947297 7.7436094 9.000171 4.7673497 7.648903 7.0599365 4.692534 -9.670898 1.5477889 -2.416959 1.0871384 -3.9848628 -2.5073996 -13.44712 0.14120424 16.280209 8.478947 1.2176211 -1.2061305 -2.6665359 5.2887754 -3.3340023 0.06104195 -3.4515438 -6.036121 7.274199 -2.484769 1.4347439 -1.5524886 8.573366 2.2520528 1.1567863 -8.334606 -1.2387431 1.1016319 9.4863615 2.3164124 -0.08547155 3.3792028 3.3551016 15.895301 -8.770353 3.8052514 8.669832 8.246233 -1.9985691 0.61422545 -2.146228 2.2576258 -0.56882614 7.98906 9.287356 6.3366985 5.569781 -6.050329 -0.45674038 -12.073804 7.695464 2.84947 0.83889127 4.835505 12.027504 -5.9672503 7.3806977 -11.328051 -2.571023 0.6185855 -0.039342344 -2.6387813 5.659929 7.826914 12.161778 15.305932 4.1997895 -6.105591 -0.7220609 5.4828024 -20.2794 9.08308 13.481596 1.4482465 9.528589 15.155359 -10.181351 -4.9024143 5.6554275 8.872728 -2.8436654 5.9174814 4.212105 16.319897 0.8807868 -8.773996 2.209507 -0.10628462 5.52494 12.992115 -19.64421 -6.5807757 13.469319 -10.930033 1.7556461 2.8229573 -0.14775996 -8.732812 3.715972 -6.910489 4.723568 6.598116 13.097283 19.16286 -1.5148445 -13.774088 3.464832 -7.2368884 -9.216539 10.499369 1.713158 6.3447685 13.0215645 -6.56046 9.76878 6.144678 11.599524 -2.216719 2.306949 -3.1372268 -0.49355084 16.879354 6.179198 -15.486369 -15.515071 1.4415483 2.424673 -5.678516 1.3795033 9.361447 5.8698487 -3.047356 0.8006615 6.201544 11.164317 1.8065622 16.549498 -3.383644 -0.496351 0.16776282 1.76235 2.2699392 8.933374 7.0838556 3.2047882 -8.294608 -0.8875589 3.9908562 4.137232 1.9720548 -9.73986 0.8144901 0.002884455 0.017273836 1.0430539 -6.9221845 -0.8394221 7.824276 -13.129307 1.407965 -2.0486495 -7.7690353 -3.613757 10.7921715 -4.309203 -4.6142807 8.928733 -7.671282 6.1632233 -23.461082 3.789617 -6.7909493 -0.3372994 -7.944589 8.548927 1.2076215 2.3306913 -6.098552 -6.653261 1.031455 1.6657265 14.948314 -0.414402 -6.104609 0.07640688 -1.6439115 -3.4914722 4.8052654 -2.936732 2.9869604 4.8624983 3.6419497 -2.5904582 -5.322673 10.869689 7.7980404 -1.772408 -1.4500613 2.009951 2.5657058 -4.4779243 8.388067 -9.114353 -9.100551 -6.405311 2.760845 -7.130267 -2.2669742 -6.381279 7.758172 0.29087788 0.827343 -8.482371 9.352286 -3.6169715 -6.947476 -5.8170195 2.3146784 3.2953486 -0.20887749 14.54472 -5.3030543 -4.8993907 10.049944 -5.7349176 -7.461138 -0.23899233 -4.6529713 -3.0633335 10.745994 6.641277 2.9040515 -3.0877156 8.365201 8.514479 9.958379 3.9814909 7.4898024 0.03788752 5.9112597 -7.9335313 7.403227 -0.23021512 4.182966 6.426064	Decyl oleate is a wax ester obtained by the formal condensation of the carboxy group of oleic acid with the hydroxy group of decanol. It derives from an oleic acid and a decan-1-ol.
70678715	-6.0585804 21.733078 7.4535356 -3.967276 -0.6150589 -57.82681 5.8218045 0.626922 32.227562 11.504143 -1.1303452 -14.858831 -26.21628 15.82378 12.369397 -7.8473225 14.065259 -22.995993 -66.26137 33.494984 -18.29589 -41.72001 -30.954514 -16.463902 -25.79192 6.845631 6.4964237 17.45647 2.6936884 -16.45566 6.42238 -4.127251 10.420332 27.462017 47.522636 2.408129 -13.545505 29.301823 7.020162 3.3677852 -32.407375 13.392744 -6.0509067 2.0695565 -10.1308775 -0.37825114 -2.764712 18.465986 -6.7841163 58.10143 21.46632 -8.424474 25.680233 6.192792 43.2258 2.7879393 -10.973022 26.907314 -10.669239 -6.430656 11.706223 -22.647957 3.81504 19.260296 -20.973557 1.7106278 14.436085 12.544577 -0.16250978 -19.10004 2.6209357 14.571535 -30.33015 10.898087 -1.6058197 -20.431683 -50.032616 32.437496 -0.56983006 11.433408 -29.047527 -23.165586 -13.78422 11.036747 17.273046 -10.127254 21.059969 9.830109 23.147787 -10.127224 -4.1284556 -2.1377025 -3.530246 12.296196 -7.486198 -13.373585 22.965597 5.243798 -0.7481576 -11.418378 27.932129 -4.258491 -38.156296 -3.2641203 24.848452 11.160745 -6.2547703 -0.074621424 2.1592615 14.231242 -20.186451 15.3959 8.660173 -4.737547 40.451176 -26.753334 -10.540571 17.602547 30.331623 23.623371 25.671402 9.633809 -32.93639 -12.926942 19.785103 -55.627132 47.917274 25.499575 -36.53175 20.866991 1.5076954 11.117739 -35.49831 45.75713 61.352634 13.436446 13.70515 -8.740398 46.656647 37.007843 -21.834198 -1.4721873 10.026922 13.445087 62.926018 -26.27336 -22.342833 46.2347 -34.33604 7.221538 24.639109 10.533984 -24.75649 9.920816 0.9036071 18.460499 53.80307 28.363157 54.42246 -12.934601 -54.957447 1.6582763 -23.440454 -2.0630622 15.333237 -10.567746 82.014656 23.18753 -32.12213 -2.0362258 22.154743 30.508896 23.76202 -6.4033046 -9.0031595 1.1390207 40.275963 36.02601 -12.687178 -8.017827 -26.925047 4.644596 -32.308937 0.7016074 6.176154 -7.1411567 7.5285 -23.589823 11.224232 -1.9880074 21.501879 15.88147 9.815915 17.193264 0.67328614 19.858713 7.4948707 4.020745 6.39012 4.381047 -1.8749349 -3.5674038 15.794685 40.044514 14.23692 -2.3308907 -3.2405903 2.9989982 -0.10816468 23.665539 5.532576 -8.0365 -21.295929 -11.408643 -10.024582 23.938068 -7.481279 -1.9232416 15.0740795 -15.747478 -7.1697764 -2.7428977 -5.779372 27.29017 -14.8077755 -26.490053 -28.180841 11.398454 9.814774 14.580832 1.0105977 10.696822 5.3363495 2.5296292 -4.783257 6.2155395 30.374008 -1.9117382 -38.311554 -17.645397 -8.176665 -4.6188817 -2.4755325 -5.179793 21.949408 3.04863 4.783124 -19.481798 -9.149775 -7.0012436 12.436635 9.447917 -18.802393 16.623417 16.051918 24.35318 3.8648696 -43.866463 -14.8561125 11.339588 -19.78329 -19.137096 7.0500283 -3.6155825 5.188646 -12.503461 20.920532 15.191977 29.16228 -7.0964394 1.1274275 2.4812374 6.14367 5.6704364 44.222206 37.412266 -5.514561 -19.368496 17.449816 17.2461 -0.92407024 -9.773207 8.098041 1.5564535 28.167114 -26.497036 -16.076471 -10.661432 33.818813 8.308777 18.510277 -20.097754 49.37107 -6.1347704 10.68653 -43.732666 -7.1810365 -13.377796 25.808367 11.216845	Alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-(1->3)-L-Ser is an O-glycosyl-L-serine having the linear heptasaccharide alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl as the glycosyl component. An intermediate glycan in the synthesis of heparan It has a role as a mouse metabolite. It is an O-glycosyl-L-serine and a non-proteinogenic L-alpha-amino acid.
442014	6.6070805 4.918373 0.28550243 -3.0599914 -4.9049544 -8.392302 -8.912423 -0.47911668 5.5163064 7.9565463 6.3314905 -1.9359555 -1.6591145 7.6901937 2.73172 -0.9345235 11.340279 -1.0129628 -13.2306185 4.255271 -1.3578866 -12.484216 -11.380468 -0.15705925 -8.913747 -0.9594823 -0.54459107 13.891467 0.9032134 -7.617847 3.6757703 -0.7975597 -1.6507517 5.852157 12.937699 -3.5877964 -0.607067 8.204789 0.07438974 -4.3524117 -6.311672 7.24981 11.169447 -4.7808084 -0.8466188 -6.0576406 -0.57318515 -0.19534463 -1.5205504 7.447235 9.666705 -7.5167384 6.819125 -0.3190675 6.346637 5.7900567 -4.9277897 4.9431386 -3.7184277 0.15260647 7.8423347 -7.2056456 -3.6502635 16.040804 -4.442331 -0.32656074 4.317412 3.4487484 5.8701305 -3.443656 -5.417561 2.8099728 -9.373703 1.9309571 2.6020935 -2.0025558 -8.129188 12.967037 2.1934428 7.0473003 -8.4313545 -0.9616974 1.0340928 9.47199 1.3865361 -8.475289 6.1536193 -4.4280486 14.444765 -5.3562803 3.1805155 0.65767926 -3.2012515 2.7447731 -5.903811 1.9420124 2.4808204 1.628867 -1.4700749 -5.5088673 3.238238 -8.490703 -9.428088 -0.6961122 7.6092057 6.227634 -3.1153255 -12.446276 -5.0960937 9.774737 -5.0069494 2.6658359 2.5167081 -0.8831464 12.324635 -6.598402 -1.1199784 1.7684407 9.319614 7.4877844 1.9529378 2.6028805 -3.7280586 -2.237691 8.907482 -17.813175 15.167389 5.4959674 -2.7948196 10.406651 2.7845585 5.000106 -12.37764 11.302234 15.305538 4.530357 3.9156227 3.8300788 10.245899 10.935355 -1.6386396 -0.9628153 -0.7235583 3.2577553 4.9675975 -8.535255 -6.1367617 8.238859 -7.271649 -1.7693235 -2.274053 1.80443 -8.128877 2.6059146 3.9009862 -0.41154787 8.035166 6.73995 10.994577 -5.719315 -12.600636 0.9949313 -5.165475 -6.35038 -7.100704 -2.0852969 17.280529 8.852859 -13.996569 -1.2982682 4.441809 9.092738 1.3210785 4.331682 -5.693202 -2.8277254 1.902455 8.833678 -2.9390657 1.0258048 -4.3188806 4.4550176 -10.894277 0.35618374 2.226404 -0.14243016 -5.939468 1.0866857 1.7582281 1.609146 7.1482973 5.1581287 1.366721 -1.4770741 5.462474 -1.0258205 8.199212 -0.08891586 2.5651693 6.86802 0.7144309 0.68829453 1.5660315 11.671725 4.5284085 2.3000584 7.286665 0.83283997 2.883247 7.2214947 0.14871182 -4.20015 -4.3473988 -9.4343405 -0.11609805 5.4537864 0.50298953 -3.7427604 1.5387641 2.3808448 3.133877 -5.5915985 -4.467411 2.2089472 -2.363722 -7.293545 -6.2571774 2.1556072 3.2584813 6.3918757 2.6573145 1.5940429 4.144726 -0.7661989 0.72372234 5.2874813 5.3324733 0.5988937 -8.076563 -8.92673 -3.9713976 0.22121482 -8.123641 2.5483477 -3.6587896 -4.4856086 0.46206027 1.7291713 -7.1322894 -8.995521 3.6448312 1.1056645 -2.3045444 1.1278425 2.4328468 7.8532944 2.3498986 -7.321074 0.070922166 1.33483 -7.7291903 0.65454453 -2.5580003 -1.0131782 -4.421759 -4.620191 -2.5015087 -1.4156142 5.9376287 -0.21919014 -0.4101324 -4.2517023 -0.09569079 6.7696004 10.780561 -0.20311771 -1.9753563 -1.7502413 -3.7748418 -1.0213376 -9.218746 -4.5333133 -0.77438146 4.247509 0.49611974 -7.226594 -8.335903 -5.0017633 8.320182 4.51262 5.231469 -1.3885411 16.185862 2.0258977 -2.1538725 -16.090506 2.7960875 -3.997947 1.1538632 8.0330515	Clerodin is a diterpenoid isolated from Ajuga bracteosa. It has a role as a plant metabolite. It is an acetate ester, a diterpenoid, a furofuran, a spiro-epoxide and a cyclic acetal.
10343524	1.6499814 3.091354 -1.2161001 -4.7825456 -7.372203 -8.342825 -6.4721627 2.8247645 -0.27873644 4.4263945 8.541329 -8.730111 1.71325 10.2694 3.6074426 -2.0886505 10.549431 -0.7130605 -15.263596 2.9640298 -5.871937 -8.660691 0.2010793 -7.9661818 -3.7485166 -2.8102593 2.031587 16.379095 -4.8679028 -4.626318 1.7734652 -5.580773 1.8641952 8.338734 6.839558 5.0157013 3.1291728 3.6064956 -0.51816165 0.9721104 -1.4615077 0.78308725 0.3024784 -10.454703 -0.81599545 -4.223064 6.975844 -3.0438652 2.6039438 10.334893 8.759431 -0.6234559 6.076693 5.3588853 1.3107768 4.020905 -3.7231064 -3.6022904 -3.2533882 -3.8024874 -0.54912615 -8.271174 0.54761696 9.988682 -0.31724903 -0.35913956 6.45364 4.2126274 2.948215 3.956361 0.30326802 2.4277737 -6.4789104 1.5153435 -1.7215302 -1.9564463 -8.402104 11.040339 8.546656 7.4148736 -2.934332 -0.57299286 0.5117487 5.2951617 3.4930794 -5.5483932 1.1773224 -2.6150875 14.286612 -3.7950165 -0.6317563 -3.6270323 -0.94128966 1.3934058 0.2436225 5.952538 3.1275444 5.476578 -1.2355615 -0.32514855 1.6782793 -7.0374885 -7.3961787 -2.048526 1.0878333 1.9585364 -3.2487562 -0.88497543 0.79750603 3.0628223 -6.245353 -4.4951944 -5.9438033 -1.9022895 5.786016 -2.7437441 -1.1576577 2.7583172 5.8541093 9.553243 4.4427342 0.5451406 -2.7943916 -2.8137913 5.6839576 -10.686887 11.297832 8.924022 -3.553585 7.4726696 8.229547 0.13704418 -13.200013 6.6952906 12.222791 3.0229378 -1.187355 2.324632 8.765938 9.12066 -7.1919475 -4.4307885 -4.7199435 6.470903 9.323139 -13.510857 -2.5038996 3.3472686 -8.040441 0.20836672 1.3956833 -2.927605 -17.75271 5.87786 -0.69156015 -1.4441522 5.5215983 4.8192067 4.1973495 -7.402869 -6.457059 2.5704706 -2.9910407 -10.093082 2.1401553 -2.463179 12.878523 9.619581 -7.6797366 -4.348694 0.3259312 10.785784 4.1624465 1.3513687 -3.337111 -2.6994128 7.536703 8.818821 -5.682874 -2.0851512 5.172221 -2.3288045 -9.197764 0.012729526 3.9816241 -1.9402175 -6.580826 5.310445 1.897436 5.2560854 3.2760785 5.4900565 1.3543756 -0.32800162 -0.105920866 -0.52749336 5.5849524 -3.1211755 -0.8231185 1.6338462 1.0248203 -5.732325 3.3619828 6.534401 -2.7796373 0.77145195 1.0286868 -2.5043988 5.6316805 3.5537179 -0.44288176 2.2650049 -0.119911514 -1.9138418 1.5244967 4.897814 -1.0081768 2.5584688 1.1216235 0.44077572 1.2171012 -5.3770547 -6.0349927 1.0621595 -10.007044 -1.215211 2.116376 -0.15621811 1.0075759 -0.7465335 7.3083534 8.141048 2.6037996 -2.304504 2.0457246 1.2381339 2.5800095 0.6423625 -2.1815526 -5.0596447 -0.48811594 -2.057046 -2.537293 -1.371228 2.807114 0.72558177 2.7251072 0.7497067 -5.741286 -0.6799763 4.33232 7.375339 4.181753 1.2611433 -4.364986 -1.7865913 3.409411 -4.2789745 1.29001 -2.0089512 0.847863 -1.6534661 -3.5559406 0.58555067 -4.778823 2.6190403 0.7184174 0.39567238 5.6295657 3.3917654 5.2503014 -8.604136 -0.08518867 10.003908 9.927068 -2.9024 1.4760573 4.4662232 1.050046 -2.4777548 -14.719551 -1.330498 -7.259118 7.3242416 7.3779874 -3.9644356 -1.6553974 -2.8229835 9.733874 3.429571 6.67085 2.6824477 11.81046 -7.69116 -1.5907118 -12.194825 1.0590793 0.40588012 1.5461229 4.7694583	Ochrocarpin G is an acetate ester, a furanocoumarin, a member of phenols and a tertiary alcohol. It has a role as a metabolite and an antineoplastic agent.
15944652	2.6904929 3.7280338 -2.3078592 -1.1473639 -3.0066373 -2.6790965 -2.843437 0.27741587 0.57770026 3.496216 3.941247 -4.201145 -0.86549604 5.8681016 -1.0201535 -1.676533 5.9715896 0.13501498 -5.200896 3.0706055 -4.0743475 -5.6354237 -4.58025 -1.5282722 -3.1501205 2.1883242 0.30460155 8.594588 -0.29111105 -4.6309977 -1.1050994 -1.8388332 0.44201654 4.4753327 5.619453 1.1187456 -1.008222 3.6682227 -2.6099243 2.625105 -3.4709666 0.021202028 6.3116083 -1.782571 -3.0453887 -0.9369354 1.4793462 -1.4161724 -2.02537 2.150418 4.1572065 -1.165077 3.2437308 1.9327015 0.8697722 4.043292 0.7195275 0.41867012 -1.4981586 0.20860997 2.6756425 -2.7280889 -2.4619944 3.9974897 -1.3216566 -1.1532346 2.4676766 3.775194 2.2234168 -2.6640334 -0.7985585 2.073046 -2.6242614 -2.3441482 2.436409 -3.8955748 -1.4301804 5.508867 2.8256054 3.4276896 -1.8823078 -4.5746613 -0.8085106 3.9611268 1.6985049 -2.6097076 0.5618065 -0.46627253 6.473222 -4.9934587 1.4390676 1.1964133 -1.7712824 0.9492505 -3.1909266 3.4450572 -0.8077879 0.48882565 -2.4586856 -1.4262191 -0.11801326 -6.1605883 -5.33028 -1.261081 2.0508873 1.6227357 -3.2208765 -5.3880434 -2.1934202 5.5006156 -5.1365604 0.3146876 -0.041171134 -0.50905335 3.9566755 -1.6685686 1.2310392 -1.6656418 2.684028 4.451155 3.2496662 0.73335516 -3.577208 -3.0671246 4.4220343 -6.8037877 6.3760476 3.4855177 -1.0446595 5.5155115 3.9504247 -0.17089073 -5.564362 0.9601452 6.1104445 2.6919498 4.3897233 2.866144 6.504856 5.430221 -2.675787 -0.71470696 -0.6314224 5.3243876 1.513913 -2.5906732 -3.4614003 3.6947727 -1.3535011 -0.30783138 -1.0889782 -0.8384182 -6.0497265 -0.70622194 0.2153767 -1.4023454 5.030986 1.6090434 4.251583 -3.2208357 -5.489495 2.4325767 -5.1380057 -3.3756726 -3.3893087 -3.8667612 4.6346874 1.7517294 -3.7283387 -0.38900918 -0.71304864 2.1655083 1.2838637 0.82598627 -1.408578 -2.1000888 0.046167105 4.4245605 -0.51232046 0.94552654 0.8509936 2.2993648 -5.2870045 0.49891955 3.3544765 -0.70725936 -2.275933 2.5252144 1.4253691 2.518449 4.594382 5.143922 3.72568 -2.1336668 -1.6047487 1.6070207 4.6725564 1.0288463 0.279065 0.38990122 -1.0768048 -1.7304858 3.414587 5.2897267 2.0921347 2.6498482 2.5515542 -0.33341277 0.8065981 2.9635918 0.07180181 -0.10257252 -0.46974766 -3.5556192 3.5094333 -0.6846352 -1.2682117 -4.3184595 -1.1248932 1.366421 2.952149 -2.4805975 -3.881161 2.0590065 -2.9032302 -4.0717854 -0.02221658 0.07613498 -2.1047084 -0.26344365 0.114718266 -0.34492582 1.2303154 -2.210742 0.40537137 1.8070844 4.5308414 -0.9517076 -0.40787357 -4.1970596 -1.860764 -2.4793835 -4.68701 0.84597987 -1.7729595 -2.2932255 1.7201645 4.2087336 -1.1124742 -1.9878032 4.5632076 1.6716573 -2.567649 1.3276213 -1.197471 2.9305124 6.1276813 -3.0595794 0.47346178 -1.8055907 -2.2653365 -2.0012507 -2.4802527 1.1956874 -3.991942 -2.2446983 0.22154073 -1.8071024 3.758406 -1.2735168 -1.2474289 0.28211612 0.8384298 6.2113194 3.9387481 0.2325154 0.2740514 -1.5493476 -2.8504572 -5.1520414 -7.169978 -2.4746363 -0.8833771 0.20572522 2.216752 -4.037146 -4.3402047 -0.65188193 6.192312 1.8377028 2.741498 -0.89176023 7.381625 0.6583317 -0.9910394 -6.147327 2.3226168 -2.0122862 1.591594 4.401356	9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate is a dioxo monocarboxylic acid anion that is the conjugate base of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid.
56955929	-1.2740446 4.9465437 -2.420661 -0.3019379 -0.33870465 -5.735986 -4.9239326 0.91453177 -2.7042708 3.0328302 4.336389 -1.5370662 2.5345693 5.6448164 4.3157363 -0.57986784 4.8354125 0.92971647 -7.960075 4.820319 -3.0900304 -3.4441135 -2.6872015 -4.7807956 -2.9956324 -0.3495131 1.6807369 8.795154 -1.3603288 -3.487346 -0.7819476 -1.184607 2.1403618 3.5917332 5.6482887 3.6537616 1.9476658 2.5052304 -0.47320598 -0.09173852 0.16703258 1.3658161 1.5145284 -1.989603 0.40517718 -2.0639145 4.3644805 -2.2595444 -0.005335897 3.3215919 5.4026504 -1.4018074 4.205931 1.7723488 0.5816379 -0.6615294 -2.7903488 -1.5889597 -3.2984273 -1.8039622 -0.550675 1.3059416 -0.40330082 3.887878 -2.8085763 2.0566943 -1.0843855 1.8105704 1.3687103 -2.2780626 0.93583554 5.238205 -3.926624 -0.5233561 -1.09412 -1.2842954 -7.309735 4.5289035 4.9788113 6.086303 -0.998471 -0.54739475 0.35901898 4.5520935 -1.0759546 -3.2654402 0.7151816 -4.847904 5.6963053 -2.3003623 -0.680008 -0.8262385 -0.17653337 2.792973 -1.0430852 0.9553194 -0.6708169 -0.42381388 -3.805554 -2.0688605 0.7697054 -4.473548 -5.954375 -2.2107296 4.6879883 0.84130824 -0.9068518 -4.8649035 0.12110351 2.922044 -2.3105874 -3.8928862 -3.5834608 -2.3240023 4.9334636 -6.344659 2.4187078 3.6738505 2.5655317 6.4070735 2.6875284 0.4355628 -0.579149 -0.2925922 7.3047795 -8.18158 7.173695 3.8929222 -1.9999547 4.324896 4.818431 0.26072136 -7.910131 4.2524295 6.387885 1.3772824 -0.93994796 -4.5746965 4.6034 8.240942 -2.2020714 -1.481133 0.3184729 5.1568165 5.9946256 -6.425987 -1.9153341 2.5490944 -6.4359193 1.8367366 2.1515536 -1.014869 -9.798504 2.0971582 1.4349619 -2.7098753 4.0792646 0.07878788 3.1123962 -6.887792 -5.0099373 3.0513985 -2.2105303 -4.054756 2.3009439 -2.9095368 5.2338123 4.9880977 -4.304646 -3.0942178 -2.8370712 2.4204705 3.1946273 -0.76395726 0.30896538 -2.2468925 1.4964765 3.0257015 -2.3481977 -1.0538113 5.023764 -0.4874561 -4.1748533 -0.3909347 3.856173 -2.6655042 -5.611396 0.6711253 -1.0476445 0.32360536 5.670764 1.0329757 1.1129589 -1.175529 -2.1234777 1.3263388 5.1118827 -1.8145467 0.7298275 1.0744972 3.704473 -5.9322543 3.2421641 2.2147496 0.16099054 1.4448853 1.1149021 -0.6069735 4.1572857 2.4507606 -1.7969754 5.2677503 1.5237281 -2.7762368 4.8499618 0.9707891 -0.33070058 -0.19828302 -2.0657878 -2.1753907 1.8131055 -2.9461348 -3.0556524 -1.1218655 -4.506141 0.10653634 1.4277333 -1.2877518 0.84648 0.23798019 -0.10543278 3.7754953 1.7702847 -0.9768474 -0.36522424 -0.43479133 -1.6718644 -1.1476547 -1.5533745 -2.3711417 -0.29175672 -3.0521097 -1.6893423 -1.683643 -0.78551596 -0.88464785 0.40027747 1.1987344 -2.5264075 2.7073195 1.4570429 3.7516391 1.9017993 1.3172158 -2.599732 -1.054234 4.5405674 -6.2524962 1.0376731 -1.849528 -1.6545897 -1.851059 -5.1433516 -1.4069232 -7.358706 0.33272028 2.213442 1.5213122 3.2063031 1.8968408 0.3302031 -2.4838076 -0.05046795 6.682899 4.8571887 -3.027998 3.7338367 3.3833685 0.51548404 -2.0059283 -8.230195 -2.9220421 -4.787742 4.607125 3.0102713 -4.8273926 -0.08050996 0.19803596 5.9785695 1.5562447 2.459882 0.21429487 6.214458 -1.0630815 -0.57127976 -2.9864798 0.6464128 -0.34283423 2.2199554 2.9265268	Chanoclavine-I aldehyde is an enal resulting from the oxidation of the primary alcohol group of chanoclavine-I to the corresponding aldehyde. It is an enal, an organic tricyclic compound, a secondary amino compound and an ergot alkaloid. It derives from a chanoclavine-I. It is a conjugate base of a chanoclavine-I aldehyde(1+).
45266836	-4.046146 64.09156 19.007195 -4.236331 -2.6880848 -115.597595 8.639257 5.5952263 61.46444 22.559795 4.808941 -29.172556 -53.231617 41.71815 22.229517 -8.990655 31.54593 -34.586662 -140.65369 74.28582 -40.939167 -86.419525 -69.37384 -29.599789 -56.26855 19.556963 12.44813 40.28108 5.5117617 -31.755692 13.952993 -13.08629 13.23072 51.634876 98.86375 2.1746273 -22.721386 61.84669 0.7476473 -4.8506665 -67.32891 27.489876 -9.303803 -3.6279304 -27.764397 -1.5637867 -4.4088287 34.175102 -15.675034 104.54823 47.27763 -16.809065 50.68897 10.808531 77.70626 5.869246 -16.348038 54.471222 -27.784824 -19.15498 26.055798 -47.251305 12.913864 56.191 -31.624674 -5.1395683 28.212288 21.34417 3.518853 -34.928665 0.9801649 32.1592 -60.469265 26.276913 5.3816347 -24.949387 -87.8612 68.75326 -3.204453 22.75053 -49.77645 -42.436234 -21.836348 14.677037 27.179499 -17.789217 55.901524 19.69866 54.60867 -21.22443 -5.768386 -10.504364 -2.2886357 12.533965 -12.424244 -14.900671 51.744366 6.605996 2.3098907 -18.4542 60.98987 -0.28136536 -77.13076 -11.017328 45.85415 16.940657 -4.9024076 11.730582 12.106903 32.0656 -41.9856 22.897638 17.245605 -8.45885 86.721985 -47.686485 -30.438826 22.985617 60.378613 40.10204 49.31287 21.729267 -85.841415 -16.45605 34.91871 -103.8008 86.65903 54.6098 -67.12464 45.305607 4.940326 24.016241 -72.46857 86.63187 128.57933 17.68874 36.40387 -14.671964 90.0694 71.943054 -39.79139 -1.7195343 18.070198 28.997595 122.84303 -53.745247 -41.269466 95.358406 -67.44269 15.488675 51.52249 27.805962 -61.425644 15.374501 -0.97362983 44.08313 108.93558 66.68045 104.02335 -28.488281 -91.91405 2.031385 -55.88677 -1.8949744 28.599659 -19.202871 159.13637 31.630123 -57.87304 -0.34871167 45.341846 60.038307 49.96926 -23.61165 -19.66862 7.5763917 85.436745 68.49399 -13.732442 -6.948927 -58.3407 5.4165154 -58.811108 3.2733977 20.275639 -11.997266 23.372385 -41.866688 25.649761 -5.833962 40.045246 38.88428 19.116238 28.409178 4.43231 45.608166 21.647245 5.922118 5.555436 7.0158873 -3.2546778 -6.414926 41.67607 72.9162 40.75183 -2.5492299 -11.383021 -1.691994 2.7137735 50.97634 21.309845 -11.4348345 -45.145824 -18.603146 -22.964016 42.444874 -13.934875 5.948008 39.382248 -30.015368 -17.002684 -12.431487 -1.7540691 60.903156 -34.007885 -58.664673 -55.19875 21.462473 17.917027 25.638254 4.2748775 22.310047 13.375945 7.738585 -7.809207 -0.45123452 66.141975 -2.1874375 -76.78682 -42.500423 -14.262574 -9.772153 -5.5487065 -10.045141 57.651466 4.8181777 -3.8244545 -39.80508 -10.179875 -11.912018 25.273085 18.121426 -31.014286 33.87259 35.90024 46.559437 0.97333676 -87.631676 -32.255157 24.964918 -42.704575 -33.605583 17.823275 -4.7863245 20.728456 -28.591799 44.16599 19.622387 48.239235 -19.467867 5.9065123 14.591245 0.9564536 -11.244783 90.21407 84.7769 -11.028385 -48.43852 32.261623 32.71628 14.02359 -21.411058 3.6860936 2.886808 53.55037 -53.33264 -33.502247 -21.098806 61.420113 9.565572 25.168097 -47.08257 99.69244 -15.589013 19.085112 -82.645836 -20.991882 -21.116299 49.100384 29.34221	E. coli strain F576 LPS core oligosaccharide is a branched thirteen-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is acetylated and another is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from E. coli strain F576.
122368871	4.7037053 14.778783 1.2963123 -13.177955 -3.7660487 -15.006538 -8.1055155 5.7288904 -16.155018 10.254577 18.108633 -13.129307 7.945259 0.88897836 2.0471206 -10.095995 6.8631673 5.557925 -22.967613 10.087815 -7.435901 -9.832889 -4.350821 -16.043919 -9.519423 8.618583 10.455358 15.608462 -9.636052 -15.411672 -2.3706045 -8.50348 -3.4163365 12.69297 18.625692 14.1941595 -0.40576074 12.325307 2.4285188 13.748702 -0.66973114 -8.161175 -1.7493061 0.042891696 -17.249548 6.155822 -0.17932834 3.5010161 -7.99871 7.080367 14.359235 9.690214 7.128435 11.265665 5.33771 -4.860319 0.36875615 3.3138394 1.9644023 -9.186533 0.35063502 -13.353109 4.6026406 16.631659 -3.4471574 4.8278847 7.961614 2.5504665 5.1129537 -10.342195 10.631286 4.75341 -11.393567 0.4529611 -5.545702 2.81541 -10.033885 7.7996087 4.1355977 8.960517 -10.828797 -2.8050363 0.7925863 17.95407 6.643245 -5.5033145 -5.7761283 2.5750396 14.574774 -7.067775 2.6424575 3.436555 8.868778 3.495779 -3.0366147 2.5487237 -0.9822457 -1.4253033 -5.2206054 4.296383 8.044074 2.7265222 -10.16053 -6.1894064 -7.379845 3.5454066 -6.3936906 3.384563 3.0096557 10.747263 -9.235 -4.7251062 -18.675865 -6.7176785 -2.5047734 -0.18771212 -8.705477 13.60337 7.6028333 16.033503 15.577267 -1.2315291 1.7131431 1.1655641 13.013769 -23.787216 18.91646 21.074863 -8.408421 11.753723 17.381014 -4.4343038 -9.1286545 7.7465115 14.778367 -9.255981 -0.4382652 -0.52323705 25.179031 5.0131392 -1.9537187 -1.1707084 7.9547057 12.273886 17.856022 -25.246 -7.0324173 14.143303 -12.241383 -1.9074318 -0.3685683 -4.4756746 -16.001007 6.235925 0.27721882 -1.0019678 4.23311 14.093805 20.701864 -6.2934217 -20.546728 9.656036 -1.9619445 -10.009512 11.699146 -5.8594093 12.895174 15.109411 -6.8190346 5.7106915 -4.695038 13.1006565 1.8035228 4.7364297 -2.5435345 2.3952541 25.302425 10.265379 -12.950177 -13.199558 7.777947 -0.49077284 -13.392756 2.6054296 12.939505 7.5941787 -9.722956 -2.9558282 6.8338256 10.92352 10.58113 17.560068 4.751141 -9.376295 2.4023669 9.273419 12.122173 5.9065356 9.570752 -0.4817285 -2.43278 1.1515197 3.3167093 2.443287 2.3934443 -7.267018 5.156584 -5.76884 9.962461 -1.3988991 0.48737139 6.4210095 9.979533 -9.446005 10.444865 -1.7834989 -5.146513 -9.470207 11.057722 -3.4338295 -3.6847303 16.204872 -10.293433 7.864412 -24.357706 7.1886787 -12.030071 2.3362544 -10.704591 10.475131 6.0366387 5.2276692 -6.0038714 -9.210573 6.5336595 -0.3009038 11.1826315 -5.526064 -10.881904 -11.283841 -1.4112302 -1.6440406 0.31326255 -6.0164905 1.4842588 2.328458 -4.8813295 -2.229382 -10.080587 14.067516 17.568096 6.221171 -1.4706589 5.5478177 1.2162412 -7.576545 19.383894 -3.7878125 -9.692346 -7.8560987 7.984746 -13.489498 -6.6554294 -5.037019 2.5429082 4.937418 16.990637 0.01372543 16.118778 -6.9880824 -7.818062 -1.116772 4.1057086 7.2726955 5.3432894 13.345651 -2.557568 4.223459 4.951956 -7.002279 -14.301218 10.572376 -2.6708226 5.626632 14.390399 8.344975 0.85581225 -1.6471101 13.596143 7.209673 16.557259 -0.32507932 9.179691 -4.884188 1.2014623 -6.4091296 2.0066493 4.1073318 8.697137 4.4783964	(13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 13R via a sulfide linkage. It has a role as a human metabolite. It is a docosanoid, an organic sulfide, a tricarboxylic acid, a secondary alcohol and a glutathione conjugate. It is a conjugate acid of a (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(2-).
56927981	-6.552826 11.597891 4.6402106 0.25544912 2.0711007 -40.128998 4.1483736 0.9287701 21.725107 8.962928 3.4153583 -10.994681 -16.944988 11.348302 12.28976 -8.18609 6.8847632 -15.924191 -45.36071 22.079878 -14.223494 -27.570625 -19.558064 -10.285335 -15.078452 1.7738802 4.129558 12.960652 -1.7397637 -10.716744 1.9280133 -3.3514462 4.563447 18.724129 27.771679 3.0604744 -10.642585 20.930668 3.4501967 -1.7982347 -18.516676 9.382243 -1.309874 4.2855077 -8.600882 -0.41260263 1.4074504 9.67706 -4.0255027 39.349262 13.228447 -2.8578887 20.892086 7.1244097 25.659334 2.7108727 -10.569977 18.615168 -7.8708773 -6.351081 10.802023 -12.6583 1.3942547 9.574282 -15.730138 1.4617696 9.826014 6.511189 1.4357837 -11.55189 4.1303935 5.299587 -17.551056 7.3632975 -1.3022615 -13.557175 -33.979866 23.240213 2.4406798 8.772682 -14.716463 -14.640449 -10.575882 7.195337 9.113603 -5.749215 10.94154 6.769503 16.470526 -5.3631406 -2.6290727 -0.64252937 -3.25303 9.266717 -3.607414 -7.5425653 21.342093 0.6582061 -0.3413487 -4.46089 12.25488 -0.042053215 -27.268322 0.88190025 14.933623 6.5120835 -4.49895 -1.4188077 4.2859745 9.963186 -19.928194 10.599151 6.818276 -4.467349 25.067371 -14.293717 -6.0466743 11.603687 15.9873905 19.001356 18.819788 5.6614866 -21.94952 -11.353417 15.422047 -34.128044 32.93002 12.768721 -20.788902 15.799023 1.8607762 6.0342536 -21.770315 31.998007 36.01429 7.073806 12.940554 -7.6560574 27.753485 24.62356 -15.640388 -1.0602186 5.1128454 6.4635696 43.1026 -13.602814 -15.4749 30.455883 -20.470701 2.2046256 17.359722 3.7397997 -12.60586 4.1491637 0.9214622 11.254651 32.453465 16.183615 35.736366 -6.1534944 -32.510235 1.3177235 -19.56871 2.0940628 10.2677355 -6.102771 49.395466 13.587584 -22.743946 -1.70538 18.26827 21.365885 16.844318 -3.7278733 -6.3557215 2.4633756 28.163801 26.122477 -5.5556374 -4.4382095 -18.656101 9.79515 -18.523556 1.3090383 3.9520159 -2.206289 4.8636 -13.339763 7.4149365 -1.1775066 14.060032 12.070029 8.180866 13.895428 1.8101628 9.334134 6.915393 2.8058825 2.2962046 3.2417748 -3.1397111 -8.648119 13.311698 25.741451 11.011089 1.2896266 -3.601816 1.2210033 -0.2765937 16.756014 0.6606618 -5.509917 -14.207548 -5.8705306 -6.8998733 15.574244 -3.5486653 -3.060047 6.608821 -10.591858 -7.0068345 -0.16669911 -6.135436 17.624035 -7.117975 -18.99977 -17.33608 9.492722 9.022679 10.970807 0.019807547 9.116657 4.579063 3.2436576 -3.970576 2.9077685 21.308224 -1.4860746 -28.74817 -12.211267 -4.8280005 -2.5030916 -0.52418715 -3.9201574 12.151519 4.402641 7.442525 -15.880687 -6.91296 -4.688691 5.280587 8.235957 -9.077613 9.944877 6.8987546 14.230421 0.29578632 -26.518785 -10.748257 5.5826178 -9.960622 -12.447331 6.29541 -2.291668 3.4647202 -10.569982 11.939657 12.122292 16.537659 -1.3912828 2.2156827 -1.280284 2.8193903 6.2410903 30.048317 23.305613 -3.1762834 -13.701693 16.452036 9.370166 -2.8857646 -5.9235873 3.1141622 5.247653 21.978992 -19.408274 -5.9149275 -7.3608704 25.010893 6.8993216 14.812076 -15.065925 33.31754 -4.629589 6.934083 -27.029055 -6.6297793 -6.621826 18.4348 8.288084	Beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp is an amino tetrasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, of which one is at the non-reducing end, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite.
5459837	0.48378432 1.6682651 -0.8210486 -2.7882612 -1.0375779 -3.8115773 -0.9352465 1.4432896 -1.7456524 0.45693082 1.5941706 -4.5295978 -0.05568365 -0.42798692 -2.4166772 -2.144418 -2.5838737 -1.0436538 -4.3656254 1.8058714 -3.9219089 -3.131493 -2.166657 -2.4367085 -1.3442678 1.3659935 0.27747902 1.0326138 -1.1300621 -3.1399722 0.29007006 -2.2729056 0.14783612 1.6064433 2.6758113 0.48804826 -1.1929177 1.3751036 -0.24924313 3.5082145 -1.1816998 -0.9899619 -0.97854024 -0.5250238 -3.301671 0.588767 -0.7366818 0.59432256 -1.447791 1.5030608 2.8566852 0.35898662 -0.2034933 1.2366024 0.98615885 0.006143667 1.867016 -0.8582083 -1.1853523 -1.6990912 -1.0872388 -2.3031225 3.0257208 3.2007713 -2.0727053 2.1478138 2.2626889 1.9511197 -1.0160073 0.44032347 0.64331114 2.6046004 -3.4461331 -1.2976913 -2.600025 -0.16202778 -1.0465523 0.33055612 -0.0068021417 3.5229635 -2.7924855 -1.0625947 -0.8130377 1.5101639 1.6589365 -1.909953 0.34179786 2.0637336 1.6040075 0.44844896 -1.7446345 -0.08061491 -1.4175104 0.8246132 -1.3201659 2.1406898 0.41569507 0.03427793 -1.8359002 0.9987208 2.3225458 0.48298264 -0.66866195 -1.2855382 -1.0464785 -1.7039309 0.31437802 0.034084126 -1.1092852 0.018257432 -0.7358588 -2.1417222 -2.7547665 0.5596871 1.6495062 -0.38390338 2.454101 0.7284327 1.8106556 2.0622816 1.1071911 -0.7818532 -3.1636662 0.5255232 -0.33477685 -1.8856022 3.316405 3.7512882 0.13270554 -1.4110795 4.6860414 -0.38755217 -1.6581901 1.5268463 1.9614811 -0.33562872 -0.7970981 0.1981395 4.176166 -1.2871664 -0.2210263 -0.2323541 -0.119956195 1.9433689 3.7531774 -3.6380231 -0.78346384 2.4820395 -1.4361572 0.31525385 0.724614 -0.22845161 -3.2615495 0.7964785 0.13377155 0.7373567 2.439566 2.018474 0.87403667 -0.69992787 -1.7948817 0.56043315 -0.67628306 -3.1289778 0.6493628 -3.344341 3.8166745 1.5011752 -0.40636715 0.071365535 -1.3366994 2.34394 0.67205226 0.21197028 -0.285034 -1.5139161 4.5503755 2.1329403 -2.6793904 -5.620936 2.7518237 -0.4605104 -2.3377466 -0.64019036 2.6536288 0.98452187 -1.4556396 0.20087656 2.357638 2.611291 3.0180447 3.5924761 0.60666907 -2.2735589 -1.7214962 0.6320921 0.43818262 1.3083202 0.6090871 -1.4621924 -2.5070593 -0.91223466 1.0143532 1.0724164 0.71674716 -0.5421382 1.6336175 0.09411669 2.2158868 0.87473863 0.37389565 -0.54650676 -0.7575809 0.7678629 0.2783749 1.389776 -1.7023892 0.26147887 1.3375 0.6256468 -0.6786988 0.061580278 -1.7358216 1.263653 -5.5209184 0.09084591 -1.911416 -0.5379751 -2.9381151 2.4269984 0.02104196 3.420814 -2.1862197 -1.9039413 2.2137053 0.36635366 2.5264947 -0.8222005 0.3203597 -0.6889562 1.0484692 0.6052181 0.5534309 -0.5421455 1.2381161 -1.2484862 -1.2208518 0.0029439554 -1.3442968 0.325393 2.1848145 1.5660946 -0.6267858 1.6460456 -1.3505602 0.79813796 2.2025225 -2.8586733 1.29253 0.6032139 0.37305942 -1.7588598 0.2688568 0.018711247 2.0980446 1.1754037 1.9416299 1.3459779 2.535205 -0.6837536 -1.5996182 -0.28605476 1.5310944 1.5561693 3.0912614 -0.8825194 1.7301412 0.11215456 -1.0351542 -1.6334593 -2.3465228 -1.5594786 -1.5610209 0.7564254 3.4373858 -1.1592369 0.40543064 0.9166475 1.3382108 -0.8583631 4.9971657 0.18123664 1.9205498 -2.779766 -1.2269686 -3.4611945 -0.32190722 1.387737 1.3895586 1.0683249	2,4-diaminopentanoate is an alpha-amino-acid anion that is the conjugate base of 2,4-diaminopentanoic acid. It derives from a valerate. It is a conjugate base of a 2,4-diaminopentanoic acid.
5316673	-3.6570482 4.855583 -0.7979306 -2.7935872 1.186649 -15.997773 -4.1738024 2.7047596 4.2503576 1.778886 6.4364376 -10.226362 -4.64479 15.515497 9.283051 -0.50084054 7.865068 -3.4778838 -21.189434 8.958992 -6.489087 -12.509593 -3.5064125 -7.4663935 -0.86325324 0.19192423 -1.118977 8.944217 -1.6871164 -4.2348046 0.20410228 -0.8871082 5.489953 5.945526 7.779551 3.6947973 -0.9901233 5.2040524 1.7744782 -2.183916 -5.226212 2.825675 -1.6069349 -6.7907715 1.7013495 -2.1117382 7.703144 -1.7264315 2.4637575 15.196278 8.133912 -0.51929295 5.6136746 3.561626 3.702859 2.8706093 -7.9069633 -1.247115 -4.189321 -0.88243854 -2.1661332 -4.5699954 -1.6003053 2.2241378 -2.9587011 -0.24806148 1.8255439 3.8910515 -2.7522192 1.4681361 3.5480866 0.18116415 -4.5052824 3.2704992 -2.3694308 -7.4416037 -12.6981325 15.174671 7.844016 8.263373 -2.601351 -7.2561755 -1.3074841 0.8065551 2.6009471 -1.6195153 2.9804275 -2.3393683 11.86638 -6.01068 -2.0756018 -8.21815 -1.3362131 0.39247322 1.3864177 -1.0754057 4.1773095 1.6798905 -4.919437 -0.8343981 2.6487331 -8.50403 -11.829055 -2.0379417 10.396083 3.952669 -0.61458844 -3.7584538 3.0102239 -0.5199187 -8.0738 0.71157026 -0.89060664 -1.2745606 13.15734 -8.708028 0.48888755 -0.096866034 6.9460855 10.2749605 7.34033 1.7548846 -9.264735 -4.798569 10.0972595 -13.473673 10.131878 8.454861 -10.40179 4.354103 2.5051167 2.9079382 -12.084462 5.783764 18.382666 7.5073023 -0.0045051426 -6.1773787 8.117999 12.845149 -5.7626805 -2.4814024 -0.9494355 7.0686197 18.32621 -7.6924663 -3.8779008 5.965924 -10.86159 0.6205087 12.577391 -2.4884963 -17.28729 4.147471 -5.47728 4.3810554 12.084896 3.4803433 6.2032466 -10.987969 -8.114328 1.4020754 -4.1935225 -4.085953 11.679545 -3.198739 21.209309 7.296191 -5.0191884 -5.015879 3.555993 6.933441 9.110732 -3.0267863 0.63302284 -0.6817639 7.8167057 3.7020009 -5.3222895 3.3111236 0.23075841 -1.628118 -12.965053 -3.4541683 3.7022276 -3.7694664 -5.0635705 0.6522943 -0.19672105 0.7757134 8.76354 0.49409407 1.5098691 3.212019 -6.6974993 0.76546633 4.453351 -1.3314338 -1.9270902 -2.2775705 2.0168693 -9.591812 4.2446136 7.575508 0.8229151 -0.69409406 -2.9109588 -1.8313327 4.7423773 4.3938117 -1.4106563 5.173764 -2.7227073 -1.0229982 2.226505 4.686949 -1.2620239 4.872392 -0.9784552 -6.8439107 0.36618888 -9.6656475 -5.627222 0.017414808 -7.0219355 -5.127105 4.8274345 -2.4360588 4.248774 -4.389624 3.973874 9.998296 4.3343544 -1.3238459 -6.3489017 -1.13546 1.4808443 1.11564 -4.9963374 -5.2148175 -1.029363 -7.0591087 -6.2145104 -0.21570532 5.599624 -0.9922845 4.6606593 -3.2045608 -3.8284397 0.13489553 2.3110852 7.586227 0.56814075 3.3379238 -1.365199 2.6915443 3.6140332 -11.127032 -0.6565182 -5.0685096 -4.186092 -6.1007586 -4.876739 5.1411667 -7.7408032 -1.4557799 1.7881879 1.5219376 4.0488977 5.40992 4.9457 -3.2185125 -0.79232323 11.566257 15.0523 3.5264916 4.1196218 2.7771187 4.331252 0.76896334 -8.6602955 -9.019805 -4.129081 7.18198 7.956719 -8.036585 1.1099262 -2.0349443 12.328785 3.943715 1.2534211 -1.4975578 13.513201 -2.9402282 3.1423414 -9.603895 2.1988761 -4.339841 4.492367 4.7345967	Afzelin is a glycosyloxyflavone that is kaempferol attached to an alpha-L-rhamnosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite, an antibacterial agent and an anti-inflammatory agent. It is a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It derives from a kaempferol. It is a conjugate acid of an afzelin(1-).
51527838	-0.15718305 6.0442643 -7.8606915 -4.458249 -3.486949 -9.328643 -6.0131254 3.948975 2.062028 4.5700083 7.0436306 -10.431232 -1.3895512 12.447391 3.2509735 -3.80667 9.852778 -2.0830624 -18.935556 3.8620658 -1.0221773 -10.12887 -3.9096713 -2.095107 1.6281701 -1.5166239 -0.38073307 10.474207 -2.875887 -8.232482 -0.600615 -3.4494896 2.0963588 7.6956997 6.0595703 3.1366584 -3.297577 7.723841 -1.7768362 -1.4733284 -4.72654 1.6489539 0.80119896 -11.070616 -1.7295532 -1.2849265 5.3982415 -3.082114 -0.5617651 7.9893255 6.6909823 -5.224222 4.4932437 4.735926 -1.0558712 3.8640537 -8.869974 -5.2094154 -6.7361164 -2.2225964 0.54705334 -0.63523984 -3.8471975 5.177818 -4.931578 0.8861236 4.3549013 8.600877 -4.3097577 5.861595 3.2506645 -0.63434726 -6.2315845 -0.9447595 -0.9692989 -5.897435 -6.761356 9.066164 10.486888 14.155093 -1.4230559 -6.588345 -2.8892806 5.7008996 -0.8587477 -3.3624835 2.2327287 -3.317791 8.2373 -5.617974 -2.2559178 -1.6259686 -1.9320418 -1.5455098 -3.5403166 4.897772 0.6236989 1.4701142 -4.2622538 0.119676165 3.3493755 -11.686222 -13.297336 -0.7811639 7.6259046 1.5016305 1.4671122 -5.7642145 -2.8476658 -1.4309697 -5.3631706 -0.88074577 -2.240882 -3.5260143 13.544129 -3.7521718 5.7282805 -2.0490358 2.3098617 10.175546 3.7610188 -0.5110759 -7.2176914 -0.35226804 6.1928415 -9.29868 7.7997584 3.601366 -3.918643 5.1020017 8.040816 -0.3453538 -11.28879 1.972303 14.853299 5.2673054 3.5736291 -0.39744863 7.6246285 11.682579 -3.946276 -5.064655 -5.085288 3.5513582 7.4825096 -2.759722 -3.7237616 4.666904 -9.462595 -0.81074613 8.126163 -2.7657988 -20.207548 2.1826496 -3.0277247 -0.47406882 10.869881 2.7121263 -1.3581362 -8.206444 -5.3961077 2.5307395 -3.6075144 -4.030293 6.534762 -7.174557 14.155179 7.3614383 -6.9710355 -6.522815 -2.1752203 5.146151 7.2881227 -1.8559828 -1.5410867 -2.8721144 4.9288282 3.3275747 -3.2772932 2.5359294 1.9337939 -1.9871368 -10.406358 -6.1785026 0.7571012 -6.5643134 -8.621445 5.9083986 2.5161624 1.9617887 6.4053874 3.6139681 -0.28010836 2.836714 -6.8767753 0.14909041 7.6768346 -3.4696271 -0.99209386 1.4065918 -0.032700285 -11.793424 2.2002552 6.950963 2.154775 0.47798666 3.0137517 -0.98806095 7.4153295 4.137474 -1.6300637 8.085637 0.8603276 -4.1819253 5.106798 1.4788222 1.3977686 6.1752467 -0.95681655 0.22234964 0.94721955 -9.768687 -3.7075055 1.6443086 -6.929931 -4.4632874 4.2114496 -7.19336 1.7548774 -4.4547534 6.4415874 6.0632024 2.3555293 -0.6713431 -3.5869944 1.3102593 -0.69257843 -3.694782 1.3729992 -5.412015 0.44507656 -5.2698383 -6.8195305 0.6697912 -2.2569938 -5.7080626 3.1140795 4.2978587 0.5609481 -2.5499454 5.6795387 4.043826 -0.46431592 5.5811663 -1.6663104 2.2487276 5.256361 -6.5537267 5.0141087 -5.2339225 1.0075643 -7.4567356 -6.824396 0.3831901 -6.2244267 1.97906 0.9397811 2.8612182 2.7495675 2.5530546 4.552588 -5.259257 1.941693 14.538388 8.151556 -3.7803667 4.437374 8.177291 -1.0049844 -5.8367076 -13.152572 -10.251107 -5.9574847 5.341803 4.15344 -9.627545 0.80876887 1.276266 10.432663 1.8549547 1.157992 -1.0501262 11.680865 -2.3455179 -0.083204426 -9.454916 5.932126 1.6281167 5.9444714 7.911319	Anhydrotetracycline zwitterion is zwitterionic form of anhydrotetracycline arising from transfer of a proton from the 2-hydroxy to the tertiary amino group; major species at pH 7.3. It is a zwitterion and a tertiary alpha-hydroxy ketone. It is a tautomer of an anhydrotetracycline.
3025961	-0.03400886 5.600244 -2.4726179 -1.7748804 0.63707054 -2.9511383 -8.25008 1.5547097 -3.9463298 3.2447498 3.3262634 -2.6747825 2.714428 5.7112913 1.759708 -3.54307 2.6617956 1.698473 -7.7200823 2.8622808 -0.46121997 0.974443 -0.19013065 -4.211459 -0.6706692 -1.0583433 -1.9591244 4.7424893 -1.681546 -5.242857 -1.0355496 0.42838293 1.1751865 3.008904 0.97934157 2.6647472 2.642817 2.2925408 0.57692647 -2.1192935 -1.375736 2.0706801 2.6054242 -3.1390393 -3.5207593 -2.6020129 5.976083 -2.9371748 -1.3706503 0.18975234 6.29932 0.38088986 2.307039 2.9758053 -3.5807009 -1.3981276 -1.4057201 -4.709312 -4.1029415 -0.13019343 -0.27585593 -0.7142538 -0.3857935 2.8379047 -0.6748823 1.9629016 -2.1263926 -0.50442 -2.1191351 2.7068295 0.13402393 3.189829 -2.6260886 -0.04047054 -2.8320057 0.65241545 -2.187659 3.315404 3.9556177 5.5118227 2.9235928 -1.8119423 2.2077496 2.8734052 -4.6008883 -1.2636698 2.4234881 -2.645561 4.6328335 -1.359524 -1.9471486 -6.955222 -0.3836616 0.77514696 1.4039656 1.5472398 -0.4873492 -0.08330226 -4.9032607 1.3511696 -2.3295052 -2.6055355 -2.3052034 -1.2870067 1.1520197 1.6283733 1.3023199 -3.3570125 0.8818054 1.2524152 -1.3026693 -3.1086452 -4.1033936 -4.584277 4.6989355 -2.329422 3.6007571 2.2700908 -0.011514418 4.142237 1.3430473 -2.3428035 -2.684842 -0.9902463 7.116964 -4.3109264 3.8185337 2.7512171 1.7124425 1.4523511 3.6665561 -0.7820014 -5.19811 -0.21134108 4.080784 1.6601697 -2.4979439 -4.3652062 -0.3779422 3.6111844 -1.5807867 0.18172786 0.7872224 2.394976 6.783756 -4.0764503 -2.7040272 1.4612457 -5.5997896 1.2580651 6.6105185 -5.607062 -8.28981 2.2030718 -0.2973474 -0.5536482 -0.41677082 0.60479385 -0.26447597 -5.3080187 1.0015576 -1.0412457 -3.1537344 -0.8600319 3.0958998 -1.4454504 6.625454 3.1694424 -0.1982663 -2.9886339 -1.4289677 -2.5631926 5.3332605 -2.101363 3.7439082 -3.8986068 3.700443 -1.8714101 -5.19767 -0.5778046 5.84433 0.4482403 -1.614828 -1.2514079 2.7810574 1.2987323 -6.3409467 2.3913198 -1.6804528 -0.38255137 6.9814363 -2.4636858 -2.7955904 -3.1687303 -3.513357 -2.6658576 0.9830416 -0.36558655 1.0841087 -1.3894767 2.4265575 -6.741408 0.92458296 1.0164976 0.9148357 1.0713645 0.23605531 -2.5153651 6.4438953 1.3855448 -0.7761313 8.142745 2.24317 2.76331 4.8139567 2.104292 -1.8157438 4.306379 0.46744674 -2.420338 2.2583208 -8.192989 -4.125011 -3.7453291 -5.625874 1.7989281 5.6392193 -3.2646794 1.6882215 -1.5388994 0.36842373 8.041154 1.8819692 -2.1011286 -1.8483554 0.26456487 -2.9823403 0.4511544 1.8777491 -1.3418914 1.0848885 -4.9525113 -1.7967472 -0.29439336 -2.3137815 -1.9912839 3.166909 -0.70083946 -3.8435774 2.8982882 -0.12649816 4.4310174 5.090983 -1.2855295 -2.5317018 0.29257277 3.307858 -3.0115955 0.42929444 -5.987759 -1.9625499 -0.60532457 -5.9803896 1.7498499 -4.291153 -1.5452917 -1.8867043 1.1305032 0.0020388402 3.1202931 1.4687684 -0.8043405 1.7225571 7.498597 7.8654857 -4.598809 3.3640912 6.3015685 0.23317558 -1.2521881 -5.088995 -6.8363314 -4.26027 5.131133 1.4496582 -0.33785456 3.3549533 -1.3947581 2.4767907 -0.8349705 1.1844876 3.0386903 5.235898 -1.8372922 1.5391045 -3.4544184 0.90088195 2.6552405 -0.08450895 3.1470356	2-methyl-6-(phenylethynyl)pyridine is a methylpyridine that coinsists of 2-methylp[yridine bearing an additional phenylethynyl group at position 6. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. It has a role as a metabotropic glutamate receptor antagonist and an anxiolytic drug. It is a member of methylpyridines and an acetylenic compound. It is a conjugate base of a 2-methyl-6-(phenylethynyl)pyridinium(1+). It derives from a hydride of an acetylene.
4496	-0.5371113 7.8816667 -2.4003413 -2.172583 0.75127244 -7.990237 -9.095881 3.566364 -2.9806895 2.5766757 6.629468 -6.6829815 0.2954624 7.495778 2.1005316 -2.0474677 1.4905343 2.2882576 -5.6705976 4.822635 -5.3225307 -1.1863317 -1.3420255 -5.4514956 -1.2958293 -1.8025906 -2.2954197 5.581978 -2.5703714 -5.1029243 -2.7078853 -1.4257741 2.7312803 2.1210268 -0.22801362 5.032244 1.9550002 1.7853411 0.043709688 0.4397571 -2.0127451 1.1490165 2.5790462 -2.095033 -1.7267288 -1.0638533 8.359896 -4.4914494 -1.0457343 -1.1977447 7.4978995 -1.6663079 3.2212548 3.389277 -3.8227468 -1.4918298 -1.594679 -4.8951344 -7.0056043 -0.29705426 0.65792 0.8428862 -1.8471527 0.57717484 -0.0467449 2.9870398 -0.010906637 2.9447367 -2.9995806 3.8748014 0.75857544 -0.22493342 0.19186956 0.11654563 -0.94975674 -4.434411 -3.4656565 7.3882413 10.023624 5.7743382 3.1952918 -5.1298857 0.72453755 2.5632129 -1.0270746 -2.6223035 1.4492671 -2.327715 8.458179 -3.166934 -1.6519216 -6.1954055 -0.1842707 0.2542258 -1.7659755 3.4651983 -0.0600743 -2.3379579 -5.6888213 1.3598367 -3.9620802 -3.720561 -4.9177957 -1.431354 1.9906234 0.8271425 0.72423625 -5.3101616 1.0880698 3.020914 -4.3871636 -4.0010786 -3.7833343 -3.5138636 6.293187 -3.6738467 -0.6687281 0.7007124 2.2618718 6.074232 2.456044 -1.9615777 -5.9912524 -2.9611325 9.8653 -5.495788 6.929115 6.2515287 0.29728177 2.1263056 2.7984238 -2.468906 -7.858121 2.2713804 6.3686013 4.6800346 0.44557443 -6.4352217 1.7599024 5.6636853 0.30239284 -0.1471137 -0.15106227 4.588091 10.208797 -3.7392144 -2.7433958 5.47269 -4.356732 0.75186354 9.636704 -6.8317995 -11.345564 -0.61983335 -1.5914191 -1.7345622 2.7815099 0.26188356 0.027984254 -5.9053483 -1.1563966 0.17728837 -8.528901 -1.1834759 3.9684944 -3.976363 10.829999 3.8947408 -4.4362216 -5.584673 0.69905317 -1.474062 8.357752 -2.9628122 5.8850827 -3.6510618 5.7851014 1.7514105 -5.0194798 4.062426 6.4408474 0.10053697 -6.292936 -4.219049 3.183625 -0.08458768 -8.214107 6.140466 -2.4304655 -0.3692211 8.77618 -0.9370411 -0.19512467 -3.191859 -7.9711804 -2.031769 3.4712238 -1.5427617 -1.5854373 0.06644906 1.7317696 -10.415948 1.6497337 2.2364604 1.5192661 3.3318808 2.1325247 -4.750037 6.046562 3.77472 -1.4386809 8.943795 2.4220994 5.557001 5.2919126 0.28567445 -0.79894143 0.7237092 -3.9663134 -2.6504502 4.1083903 -10.808107 -5.833118 -5.3158684 -6.3872666 -0.81870484 10.871403 -6.9525533 2.546634 -6.259625 1.3640536 9.651782 4.988618 -1.8144569 -0.65210354 0.5100444 -4.2383738 1.6450723 2.2486074 -0.37558416 0.5822439 -9.209394 -7.571068 1.9068402 -0.7465103 -4.1113954 7.5519223 1.3060099 -6.0161433 2.328681 2.8503528 8.742075 7.1230664 -3.884074 -6.0112114 -1.8330201 5.970072 -5.0698204 0.70986354 -9.549968 0.670738 -3.43405 -6.405525 4.379476 -7.729211 -2.6698418 -2.3943048 1.9752356 2.0901465 5.4882064 3.3223784 -1.1765012 3.4567635 11.128822 12.141133 -4.2968497 5.080844 3.7887 -0.97452486 -2.852405 -9.310842 -6.857019 -5.305696 6.7224293 3.9112153 -3.235647 2.9961097 -0.8201068 3.7892344 -0.20768139 3.5433452 2.7630196 7.473439 -4.7479815 5.9407706 -3.3741689 1.6854776 0.90107894 1.2408165 4.1524644	Nimetazepam is a nitrazepam which is substituted at positions 1 by a methyl group. It is used as an anticonvulsant and as a hypnotic for the short-term management of insomnia. It has a role as a sedative, an antispasmodic drug, an anticonvulsant and a GABA modulator. It is a 1,4-benzodiazepinone and a C-nitro compound. It derives from a nitrazepam.
729	0.89420366 6.3699403 -0.5869981 -0.117791824 -0.3694678 -5.064646 -0.21617605 2.506472 -0.44303104 2.3283799 3.8458824 -2.654072 -0.31401375 2.761673 0.28159666 -0.7036141 1.851853 0.5141786 -6.998271 3.5686057 -3.4362297 -3.3930902 -3.3444464 -1.3966737 -4.337393 0.7773463 0.7385686 3.2363975 -1.7236943 -1.866584 -0.66293 -0.16270572 -0.3141341 2.379449 4.878758 3.1966567 0.9582217 2.5201163 -1.1622438 -0.1989483 -1.3602209 0.119063824 -1.6401875 -1.4817177 -3.9762278 1.3158414 2.1728323 -0.31233808 -1.1923702 1.109156 4.121697 0.71125054 2.200097 1.4923564 2.953809 -0.52076894 -0.9663773 0.4348449 -2.3011785 -2.5505395 1.0558681 -3.0648599 3.120521 4.519628 -1.2994775 1.1698191 1.4211541 -0.019137532 2.1894119 -0.49579883 1.00137 2.5129287 -3.5196223 1.4645832 -0.068367064 1.0554464 -3.4363914 2.5084372 0.7409104 2.3932693 -1.5259352 -1.8019059 0.08185931 0.7940985 -0.8747167 -1.7266065 2.680521 0.92919296 3.8472486 -1.3837509 -0.87710667 -0.70628285 1.5639225 -0.49524778 -1.3195183 1.5594398 2.8324695 -1.2060163 0.9396102 0.17904575 3.199771 1.5148171 -3.4662943 -2.20527 -1.054507 -1.2598736 -0.83616686 1.0042377 1.8551432 1.9034907 -3.4333704 -2.2356937 -2.1286125 -0.008665636 2.0293806 -0.37623498 -1.9237032 0.5558778 1.8038393 1.9726117 2.9122279 1.2691693 -5.414873 0.18108049 1.5819844 -3.3919673 4.3773103 4.2781897 -1.8567792 2.2764587 2.6715233 1.2882993 -2.8262794 2.1123664 4.8553824 -1.6264713 2.571614 -0.50330645 5.0536685 1.7547768 0.20276934 -0.16152737 -0.2885115 3.0136614 5.0179877 -4.2899175 -0.6991105 4.665937 -3.0430834 0.64261746 2.933903 0.122603096 -5.244569 0.13264374 -0.06465566 1.8673579 3.4377356 3.941885 4.392404 -1.6975641 -2.9477065 1.8218871 -2.7095475 -1.1728628 2.1159732 -1.4611536 5.0250382 0.6154495 -2.1579454 -0.19609836 1.1490676 4.1457667 2.050534 -1.76254 -1.4949093 -0.31080619 5.483399 1.7840097 0.47452295 -1.8388897 -0.7746383 -0.3137899 -2.968255 -0.07241178 2.6752994 0.81208104 1.2303989 -1.5145605 1.8745496 0.14476547 2.0023293 3.8633811 2.0231502 -1.6786093 -0.12378284 2.5235198 2.2287319 0.11848253 -1.5446751 -0.63305 -2.5533466 -0.97492087 2.9638777 1.7743242 2.457977 1.4954759 -0.29070812 0.24490221 2.7629251 2.385441 1.3534486 0.25368565 -0.035360638 -0.9014149 -0.5653666 0.027109101 -0.08705275 1.2334297 3.8517177 -1.12414 -2.5917034 -0.1751653 -0.4442084 2.4790533 -2.2467427 -1.4570863 -2.454758 1.022391 -1.5275291 1.1705179 0.13915545 1.7988598 -0.7871082 0.56988436 0.29773664 -1.9045262 2.2102883 -1.6559243 -2.2254796 -2.331878 -0.48121288 -0.040316448 0.77096796 -1.9836842 3.7248948 0.36206165 -2.8279085 -0.8873334 0.3874564 1.3439891 1.758192 0.6515315 0.7251782 1.3718854 0.2608346 -0.60024464 0.87174875 -3.4651742 -0.92022264 1.355365 0.39387116 -1.4804822 -0.24518803 -1.1664146 1.4391669 -0.39429238 3.0693064 -0.83517504 1.6837621 -1.9183233 0.11124674 1.073205 0.103544444 -3.2155771 3.5725574 4.505737 -0.43749678 -3.4275167 1.3780038 0.31822464 0.30397624 -1.139497 -2.4548802 1.0186272 2.9390044 -2.3187697 0.4124009 -0.42575932 2.2073946 0.4545737 1.5890968 -2.3598242 2.628108 -2.2318542 -0.056303293 -0.7530982 -2.6240797 1.0945312 2.556864 1.447131	Glyceraldehyde 3-phosphate is an aldotriose phosphate that is the 3-phospho derivative of glyceraldehyde. It is an important metabolic intermediate in several central metabolic pathways in all organisms. It has a role as a human metabolite, a plant metabolite and an Escherichia coli metabolite. It is an aldotriose phosphate and an aldehyde. It derives from a glyceraldehyde. It is a conjugate acid of a glyceraldehyde 3-phosphate(2-).
174880	0.16646117 11.111087 -4.39938 -2.9253583 -3.242976 -9.091833 -9.308543 3.7144992 -0.4831565 7.070633 4.7113533 -7.60229 1.9526116 15.073515 3.0732965 -2.316957 8.636906 0.4154154 -14.900642 6.3184595 -4.34319 -9.452691 -6.7472715 -6.491797 -3.8543816 -0.21340768 1.2389889 12.679294 -1.6023301 -4.561368 0.16829245 -3.8343496 1.86487 5.1197376 5.9861503 3.1978958 1.3785406 4.2700214 -1.5331435 0.4359854 -4.12036 2.310459 6.255817 -4.941982 -2.3520746 -8.015818 4.937595 -3.4801486 -0.9258673 7.3157077 10.577338 -1.6726431 4.1916738 3.92315 1.41949 1.6689421 -3.1812098 -4.1031885 -2.6145732 1.1259098 -0.7638793 -3.4952698 -5.9547343 5.777121 -1.4216745 2.1269662 2.3994899 5.795525 0.36349028 1.280946 2.1264408 2.5749528 -2.7246933 1.2555165 1.0448002 -4.038308 -8.273837 12.310746 7.227571 7.846371 -2.4701495 -4.5049567 3.6729476 2.7578824 0.5361486 -3.1327136 4.3586054 -3.014926 12.221665 -7.3587103 -1.147586 -1.8344847 -0.19641681 1.3988717 -3.9793751 0.682691 3.940269 0.6639122 -4.802919 -2.7787638 1.8573754 -8.587102 -12.525515 -2.8082812 6.154069 2.4299037 0.20009845 -4.8819017 0.3594973 1.4903463 -4.4817886 -1.2697985 -2.5793417 -4.256109 7.7704763 -5.3004847 0.73017836 -1.9433992 6.16085 6.274914 2.564284 0.3202122 -7.295126 -5.5397835 7.0501895 -10.344881 9.1881485 5.2413588 -2.1096005 5.7466564 6.8803816 2.5918853 -9.47302 1.7084444 14.708738 4.467199 2.002262 0.41006628 7.5757313 10.242258 -2.8421106 -1.2423046 -2.3632615 6.2234764 11.18365 -7.5511417 -2.9822903 4.722294 -8.835401 1.0129697 7.4485154 -3.582258 -16.830513 3.0127213 -0.1842923 -0.77108 10.521464 5.18721 2.7365022 -8.506479 -7.051022 4.0919824 -3.7532067 -5.3777194 1.8196143 -2.9547536 15.382357 4.9236803 -6.2918396 -3.971025 -1.0107052 2.2492442 7.158018 -0.6209972 -0.7476072 -3.3238375 5.499942 4.647184 -2.2595851 4.986423 4.043497 0.44316894 -11.05433 -3.825776 2.8020508 -3.6065729 -7.084696 2.6155992 3.0723505 0.42606717 6.7343297 3.8300972 1.8411765 -0.19676343 -5.2686944 0.79837084 6.1214457 -1.5137323 1.0299921 2.2264018 -0.9373264 -11.780961 2.659656 7.688048 2.1032348 0.87462616 1.9118515 -4.8632994 7.5769796 5.098209 2.118875 5.8837852 2.8013532 -3.7367315 1.3195087 2.2601655 -2.592861 -0.30213588 2.1338687 -3.6870346 1.4680953 -8.166283 -4.739628 4.298028 -9.0796385 -3.7361526 3.6363502 -2.0419638 -0.63507736 -3.664107 5.184926 6.478132 5.8848495 -4.247114 -0.24110286 1.3331143 1.9691758 -0.92959696 -0.7760468 -5.017889 -3.3697221 -7.1115456 -6.9634123 -0.37744108 1.9489999 -5.468756 2.6756072 -0.5310524 -3.551509 -2.7992947 5.5844364 7.271267 -3.2614508 1.2093807 -0.28404748 0.9270038 6.569123 -7.1387973 -0.7563453 -2.8974593 -3.4855132 -5.662289 -3.854477 0.031378485 -9.206619 -1.3074378 2.0543358 0.13025305 1.5880892 3.549487 -0.31284583 0.15869838 -0.34948134 9.772392 8.244136 -2.4206283 3.051911 3.999336 1.7499611 -2.880149 -13.614845 -6.437439 -4.693012 6.0550437 4.90673 -6.662167 -2.774863 -0.8568121 8.328856 1.5431379 0.76853824 0.5077868 12.038376 1.7796113 1.1984364 -10.105547 7.885283 -4.110416 0.37280923 8.383318	Lactucopicrin is an azulenofuran, a cyclic terpene ketone, an enone, a member of phenols, a sesquiterpene lactone and a primary alcohol. It has a role as a plant metabolite, a sedative and an antimalarial. It derives from a 4-hydroxyphenylacetic acid and a lactucin.
21752860	-0.7394975 1.5376437 -1.3014481 -1.7772715 -1.8343422 -4.4873266 -1.2890933 1.0396202 -1.9573642 2.7347932 1.9526974 -2.5225103 1.7101662 -2.892186 -0.27452502 -2.484068 0.9093305 -1.3763881 -4.549385 1.4853476 -0.22655648 -2.6151876 -1.0986212 -3.742926 -1.3319618 -0.13078095 2.7525244 3.455615 -1.834115 -3.3655577 -1.3071358 -1.4659927 0.6425162 3.422233 2.1905227 2.2371206 -0.7743498 1.7863374 2.512457 3.3059194 -0.9312682 1.938665 -0.98116887 -0.85308766 -2.8976805 -0.22442812 -0.8359164 0.43469727 -1.5384055 2.1110966 2.8297782 0.1617651 0.6452263 2.2221487 1.7471642 0.7957507 -0.2557191 -0.18837997 -0.4742244 -2.1529357 1.2109536 -0.7947226 1.4158559 1.6920105 -3.7016265 2.8166993 2.4277236 1.4410197 0.38809 0.4476995 2.9235427 3.6282425 -5.4314356 -0.5053014 -2.0821671 -1.1896571 -3.8577774 -0.22755615 1.05369 2.9668355 -3.041387 -2.353051 -2.1314325 3.2108881 2.6155055 -2.5770824 -1.7823519 0.29746997 1.0499055 0.62121236 -1.429294 0.7372239 0.078419775 3.6344848 -1.398862 -0.45753026 1.3207065 -2.1331084 -1.8477063 -0.9785559 3.1880662 -0.8790134 -2.4920049 -1.7933003 -0.030976087 -0.83736455 -1.1669534 -0.6295713 -0.27464774 2.1189053 0.07932085 -0.82601625 -3.398573 -0.91366094 0.86165327 -1.3382423 1.8212376 3.018285 0.3463303 2.9231517 0.046527684 -0.87593484 0.61352074 -0.5675349 -0.11180779 -2.2397597 4.5357337 2.8328884 -1.0336503 1.5929898 2.7860265 0.18911994 -3.9086668 3.667027 2.4348505 -0.8351208 -1.3247318 0.19693114 6.290947 2.0975075 -0.20157912 -1.386853 -0.7563833 2.547112 3.4801428 -5.5491734 -2.09308 2.681987 -2.0745327 0.3561065 -0.48082414 -0.07352193 -2.5313194 1.0973424 1.8104053 -0.31906083 3.280487 1.5974972 3.072302 -1.9808855 -5.116316 0.24367729 0.038496025 -2.1416328 0.933815 -2.2336507 4.812895 3.680985 -3.5668874 -0.8764334 -1.2335975 2.4402041 1.9114401 1.0508996 -0.09072295 -1.1811419 3.9102175 3.9463425 -1.4558645 -3.2516613 1.6419059 -1.8775915 -3.4569438 0.68479615 1.0793941 0.17712316 -3.6351254 -0.2990496 0.9827444 0.6534263 3.8729148 2.3192115 2.0447638 -0.9728903 -1.0890571 1.6352 4.0779757 0.43765348 1.8280495 -0.025025472 -2.549062 -0.86286193 0.26264697 2.977683 -1.6541086 -1.591724 2.3888853 0.45206958 2.352407 1.5654951 0.6514312 1.2708256 1.134903 -1.6236075 3.6480699 0.680542 -1.8740166 -1.2216402 2.202032 1.1205124 0.28399968 2.1602933 -2.9184062 2.127955 -3.5850573 2.093791 -0.8914965 1.1572393 -2.3076558 2.5048347 -0.51166236 1.5741005 -3.1865497 -1.0618367 0.6946711 1.4400085 0.99094707 -2.0439184 -2.286508 -1.7525002 0.87529796 2.3100371 -0.19022927 -0.9507843 -0.6468285 -2.026445 -0.1783599 -0.100788034 -1.623628 0.6242199 3.0581279 0.5861692 -1.294656 2.0665543 -0.7403587 0.79642284 1.7541727 -1.2174038 0.7843315 -0.934985 -0.11011965 -3.6448376 -0.8728447 -1.601814 -0.5684604 1.2646534 2.1814885 2.6126807 1.9329454 -1.5607772 -2.107509 0.19927192 2.2508917 2.216335 -0.34348586 -0.63023806 -0.8480671 0.77369666 -0.25603193 0.33500862 -3.3784945 1.4476483 0.86232495 -1.1738718 0.59444994 -0.97592133 0.5043424 1.015094 0.9692291 -0.32265174 4.456616 -1.6777639 0.4761387 -0.9147484 -0.78775394 -2.573488 1.1805828 0.77408075 2.6506345 2.127849	(Z)-2-methylureidoacrylic acid is a monocarboxylic acid resulting from the formal 1,4-addition of one of the amino groups of urea to methacrylic acid (the Z isomer), or by the hydrolytic ring cleavage of uracil It is a member of ureas and a monocarboxylic acid. It derives from a methacrylic acid and a uracil. It is a conjugate acid of a (Z)-2-methylureidoacrylate.
28305642	1.2637804 2.1906254 2.207788 -2.5239623 -0.9004521 -4.54794 0.6778391 2.84873 -0.891879 2.497253 4.408389 -4.0281234 -0.41460344 -0.7594962 -1.8358858 -2.4840143 -2.6932154 0.25754178 -2.5143151 1.6325161 -6.2118964 -4.1974077 -4.7966704 -3.2070498 -2.0111659 2.4177613 0.67019707 1.4211398 -1.2244276 -2.9473686 -1.5643313 -3.312207 -0.18386999 2.1003318 3.2581031 1.2163031 0.15045217 2.401171 0.1802902 3.9390826 -2.5215638 -2.7851975 -0.9570895 -0.45187744 -3.078502 2.508931 1.5898687 -0.014694251 -2.7379582 0.58924574 5.8466425 -0.88518727 1.9709119 1.7260933 3.33664 -1.3023082 1.7285107 -1.4758745 -2.7533448 -0.2213728 0.42778465 -1.7213131 1.9019321 2.2058058 -1.0903229 2.3238957 1.4053131 -0.21862198 1.6375548 -0.8022653 0.4009253 2.1414447 -4.0730157 -0.3302498 -2.191781 -0.16756219 -2.8612602 -0.7193508 -0.44171762 2.0773432 -2.2735548 -2.7843025 -1.069479 0.19771498 0.46967313 -2.2806878 3.010182 3.779598 0.75566924 2.450516 -0.63467634 1.3620884 -0.30531698 0.036980852 -3.837106 1.7515241 2.3721206 -0.8425487 -0.043061867 -0.2732554 2.4149497 1.98064 -2.5491211 -1.5797789 -2.4281442 -1.7802286 0.28266165 -1.2871708 0.6762535 3.2575243 -2.8396733 -2.3253222 -1.7681261 1.3894889 2.9250538 0.27656814 1.083955 -1.5572268 3.020023 1.0081762 4.0635386 -0.37733126 -5.0563884 -0.8147521 -0.18811433 -3.1542032 4.456196 5.0564537 0.62965107 0.71205795 4.1078663 0.20539398 -3.0815644 1.5550618 1.7161541 0.34777233 2.6487167 -0.5888444 5.67663 -0.9057702 -0.18864322 0.07024588 1.1317744 4.048825 4.2549677 -3.7438061 1.3429905 3.8600395 -1.2561195 1.0365723 0.54505336 1.8091233 -4.990249 -1.9637077 1.5045118 0.86706704 3.7357423 2.6874526 2.1014662 0.70255595 -2.8135836 2.1379435 -1.8985825 -3.1402097 0.82751673 -4.7811384 3.3845747 1.1778756 -4.5430984 1.9875082 0.98945004 3.4617577 0.5555662 -1.1004668 0.23921806 -2.2969916 5.468412 2.3409662 0.38829565 -5.0709343 2.5251722 1.1169142 -2.2507672 -0.23539667 1.1383662 -0.5723923 -1.7411754 0.56098366 2.3704884 2.0176969 3.364047 6.499523 0.105022855 -1.748174 -4.114801 0.96079457 0.7577075 0.84604144 -0.35436222 -0.28326163 -4.9294877 -0.6572902 2.265009 3.4046497 0.7589272 0.21869048 1.5073332 0.9923464 2.848733 3.5138934 -1.0433512 -0.69143146 -0.96804833 -0.08860086 -0.06039588 -0.037613988 -2.524191 0.5446333 3.185837 0.49637932 -0.8148782 1.0969918 -1.6153016 1.4154145 -4.34377 -1.6661209 -0.97945005 -0.7945984 -2.987258 1.7773275 -0.98638225 3.2860305 -2.434134 -1.1435113 2.6485348 -0.8911089 3.0218503 -1.6538999 0.5503241 0.85970354 2.5546944 0.59193945 -0.6234245 -1.9778998 2.4740171 -2.1243064 -1.3524624 1.8178465 -2.25064 0.94406164 2.500787 0.998145 0.83458805 2.3218598 -0.43985274 0.65940404 1.4493761 -4.599582 1.6707866 0.31154713 1.16036 -1.1385094 1.0490352 -1.1063983 2.3700366 0.9026493 1.9648511 0.13451469 4.039099 -1.2885119 -1.0450952 1.7397348 3.1980417 0.506959 4.531494 -0.06467347 1.9845016 -1.9703846 -1.6058182 -0.86135375 -0.0901662 -2.1394897 -4.2939353 -1.0244355 3.837755 -1.0124458 0.008382123 -0.41491622 1.0663569 -0.012677453 5.7146087 1.1183976 1.29884 -3.2701144 -0.3261435 -2.591281 -2.113125 1.4200187 3.4251099 1.4165568	Glufosinate-P zwitterion(1-) is an organic anion resulting from the deprotonation of the phosphinic acid group of (2R)-glufosinate-P zwitterion. It is a conjugate base of a glufosinate-P zwitterion.
11765791	-5.82352 8.826777 -5.95384 -9.480278 -4.859537 -18.47705 -11.40872 3.114349 -0.2721461 1.1141676 16.057194 -22.399878 2.7812927 25.668747 11.472474 0.86008763 8.194722 -1.7557595 -28.935547 10.249835 -8.483572 -14.379847 0.28965744 -14.3181925 -2.738686 -1.7662735 1.5729314 26.260458 -5.2141514 -8.598379 6.165766 -9.448991 5.469224 13.773082 7.0718265 11.384917 2.548484 5.701817 -1.9388993 -2.4444869 -4.620274 3.3778267 -0.9813702 -18.196115 -0.48560193 -11.414359 14.962155 -8.506256 6.726301 18.13086 15.324449 -3.367629 9.610635 8.732056 2.079905 2.5123796 -9.4477625 -5.4930487 -6.8397717 -6.141656 -6.699944 -8.808486 -2.0430758 12.284902 -3.390468 -2.9130998 8.050769 7.2410755 -1.308573 6.173811 5.807601 5.354189 -8.246226 0.9980284 -6.003827 -7.0689816 -19.045876 20.51413 20.476847 20.691547 -0.83933806 -4.833664 -0.16597848 2.8518445 3.482926 -8.327327 -0.10723314 -7.4001503 26.884478 -7.088767 -7.668819 -9.423822 0.44993955 1.2916776 2.419908 9.385066 6.4439483 6.862026 -9.995434 -0.028114274 3.931451 -17.008202 -17.49358 -5.1905274 6.347765 2.7713735 -4.885694 -9.071358 2.9940398 2.4163713 -8.69857 -9.220361 -10.350569 -3.2127526 13.8264885 -7.5667634 4.1352367 3.1339552 4.6897306 15.701753 8.493613 1.5492365 -8.568902 -1.7572659 14.040507 -21.449373 19.5854 14.874129 -9.206067 6.1069584 13.619591 1.6876088 -24.488478 5.2350483 21.475273 9.3327055 -4.15673 -2.2117512 15.37611 16.608852 -11.664119 -4.8014245 -10.010076 7.4872403 20.268637 -24.64739 -5.191223 3.0446672 -16.685152 2.033267 11.305946 -6.5966506 -35.934322 10.304361 -2.1769478 0.6857545 13.922549 4.7885838 4.174234 -17.240171 -10.532786 2.6399286 -5.2610683 -13.027502 13.193593 -5.9648676 24.432932 14.593544 -10.036547 -8.899878 -1.4294108 10.298152 12.156129 -1.4686879 -1.6978296 -7.4321985 11.396406 11.161359 -12.3327 -3.0551152 9.389671 -1.6579877 -17.396288 -5.587043 8.20856 -4.1545053 -15.430204 9.82102 1.2259662 9.274317 9.307435 5.2250714 1.6488972 -2.2683687 -8.065642 -4.8447948 7.8837852 -5.8255963 0.54813987 -0.00092324615 4.3514705 -13.47684 4.955737 9.85815 -1.4499905 -0.7354883 -0.78771985 -5.5925975 12.761883 6.456096 -1.1896429 8.466743 -0.14764044 -3.781235 3.0187113 5.426367 -3.0493288 9.117594 2.3624861 -4.909076 5.8753877 -14.953784 -13.702019 1.530221 -18.848595 -3.5764809 10.05715 -3.081922 1.4661857 -3.984155 13.519531 21.914824 3.2967963 -8.657671 1.5995047 0.0007022228 -0.7840131 1.3452798 -3.6978292 -6.045052 -3.446631 -5.7378235 -6.859125 -1.3687322 6.16489 -3.19414 4.950731 0.5258803 -8.572681 0.21029882 4.670861 15.468097 6.7320824 3.5042982 -8.13713 -3.3331938 6.369234 -9.054375 1.3512834 -6.300203 0.48509598 -10.789862 -8.876855 5.5407543 -12.323102 5.4317093 0.8850319 2.4017942 3.352157 7.1778545 7.766262 -12.519749 -1.240564 19.773457 21.050165 -6.237443 10.3312845 12.151849 4.7061396 -2.7932613 -25.00882 -9.317476 -12.464401 17.150423 16.891312 -9.762029 2.6501055 -0.021769255 15.539473 1.9350754 5.106977 4.0757947 19.128052 -12.607506 0.9514791 -17.787247 3.0878966 -2.6205115 3.5243425 11.552161	AS-186d is a dibenzodioxonine isolated from the culture broth of Penicillium asperosporum that acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a Penicillium metabolite. It is an acetate ester, an aromatic ether, a member of benzophenones, a dibenzodioxonine, a lactone, a polyphenol and a secondary alcohol.
17172	-2.4934487 2.169084 -2.6525393 -1.9884896 0.34269854 -4.1123075 -5.1553826 3.4094553 -3.4609754 2.346197 5.7118716 -6.643728 1.5737013 6.1954327 5.472529 -2.1144483 2.4351242 -0.8803473 -7.8396716 4.057715 -5.2290187 -2.597984 -0.28638566 -4.674011 0.6298113 -0.065002754 -1.9729279 5.0517426 -2.996946 -5.6957974 -0.9870505 -0.7582353 3.07317 4.125907 -0.3143189 4.2572184 0.78297645 2.2708766 2.57009 -0.6200191 -1.9236006 2.59063 -0.29363024 -4.06691 1.0701681 -2.0277138 8.468119 -4.1677046 -0.43994156 5.0974298 5.701928 -0.54879427 2.6924958 2.489673 0.23260874 -0.22504038 -3.7754352 -3.1750689 -3.6712174 0.29631853 -0.6336136 -1.0665387 -0.3880939 1.1377513 -0.90311986 2.2653139 0.49400005 1.1258528 -1.3324518 2.0072024 1.908667 0.44638205 -2.2815764 1.2538767 -3.007678 -0.49553558 -5.4799004 6.2509813 5.454985 6.2753487 0.9535593 -3.0074754 1.0235839 2.0168538 -0.07197825 -1.2585891 0.4937569 -2.2195399 7.327192 -2.5747626 -1.9034599 -6.3357 -1.575547 0.4230894 2.6712408 0.5755287 1.5268592 -1.481963 -3.9614708 1.3750006 -2.5843444 -4.4178634 -3.7747228 -1.0827204 3.6334796 0.48581284 1.0230911 -4.4241514 1.4238358 2.2772639 -4.8891573 -0.8011307 -3.344807 -1.4644432 4.8778167 -2.9515684 2.016683 -0.112963244 1.1874393 6.2982445 1.7643464 -1.172324 -2.380325 -2.1653311 6.793363 -4.87275 4.0308275 5.695897 -1.6423143 1.8819237 3.9690828 0.5761068 -5.7814803 1.8453368 4.8228197 1.8721566 -3.5779173 -5.337537 1.6815825 5.1042624 -1.9398606 -1.596635 0.06762576 3.6544142 8.542932 -4.672577 -2.0044613 1.9859883 -6.372696 0.25944978 7.4694877 -4.2802253 -9.159095 2.416752 -2.6695032 -0.8587009 2.1750228 0.6370092 -0.041427273 -6.9718194 -0.30295593 -1.3856845 -3.3765028 -1.8805305 8.214713 -2.5951886 7.5920534 4.456155 -2.6294417 -3.0735385 -0.10501358 -0.37092498 4.5611796 -0.93906 2.7954402 -1.9328604 4.227939 -0.17920336 -4.351787 0.5669512 5.39409 -1.0154579 -4.1350374 -1.3700649 2.438524 1.2622961 -6.7660933 3.0630097 -1.1041489 0.32830417 6.9536924 -2.265499 -1.1986265 -0.49171034 -4.2446723 -2.855151 2.3635354 0.26763105 -0.5005878 -2.0213573 1.6319001 -8.027314 1.6105978 2.5976272 -1.1647329 1.1412575 -0.6451566 -1.9414271 4.6353045 2.3487458 -2.6834774 7.1308455 2.1329994 1.3983544 4.8224063 3.1584 -1.5706396 5.490805 -1.7752702 -1.9727117 2.658605 -8.618238 -6.0912786 -4.6136093 -5.622552 2.1672046 7.523412 -3.8494728 2.1687794 -2.9386978 1.1492633 9.257734 2.3044255 -3.5720515 -3.04222 -0.05711247 -2.7017028 1.7294931 1.7081019 -0.86765987 1.7341335 -5.970903 -3.4399607 -0.085572295 -1.4785432 -2.2817912 5.16424 -1.0976592 -5.178773 2.1801844 0.69856936 5.1332436 7.1599755 0.3522056 -4.157581 0.8244412 3.3757114 -2.2872894 0.2761639 -7.672132 -0.064955264 -2.1009798 -5.151617 3.931724 -7.25053 0.15247022 -1.9733553 0.6536899 1.7622283 4.9515676 1.6223574 -2.1682477 0.787761 7.48391 8.9149685 -5.527132 3.496663 6.3598704 2.3377016 0.004662793 -6.9826217 -6.8808074 -3.0567582 7.647475 4.8176794 -2.2712238 2.5196202 -0.23104396 4.8440924 0.5053332 1.3866489 0.24053884 5.1434517 -2.8301547 2.7634473 -3.1507535 0.59699935 1.0014477 -0.034037158 2.9006624	Acridine red 3B free base is a member of the class of xanthenes that is 3-imino-3H-xanthen-6-amine in which both nitrogens are carrying methyl substituents. The hydrochloride is the biological dye 'acridine red 3B'. It has a role as a histological dye. It is a xanthene dye, an imine, an aromatic amine and a secondary amino compound. It is a conjugate base of an acridine red 3B(1+).
91861163	-5.3189225 11.434654 6.8144145 -1.0878412 1.3359497 -33.618996 4.0774245 -0.83856255 20.206629 7.6891084 -0.5264597 -8.507625 -15.266423 9.201801 8.209745 -4.5672946 8.709512 -15.200835 -39.42437 18.724112 -9.483903 -26.291174 -19.166964 -8.9892435 -14.728058 3.7267783 5.307841 10.19563 2.6040661 -11.03819 3.9936965 -3.3700693 5.5800023 15.095644 27.701412 1.2092615 -8.554636 17.222507 4.958608 0.7474294 -18.162827 7.4925036 -2.7496338 2.1783905 -5.738445 0.12556402 -1.2472988 11.959134 -2.1824868 35.41306 12.535813 -5.096561 17.111 3.1963217 26.240608 -0.00066794455 -6.1803055 16.778828 -5.8240256 -4.114095 8.2076845 -12.302117 2.6196723 8.967249 -11.075112 0.6147362 8.166271 6.5325294 -1.3999412 -12.604543 2.002093 8.019278 -18.20522 7.0501127 -0.13390127 -10.8306675 -28.932638 18.355164 -1.4363508 3.8540003 -16.572021 -12.900704 -9.620124 5.126109 9.621259 -4.3594937 15.416711 4.7328286 13.936451 -5.578401 -2.4459708 -0.103210606 -0.14278463 7.3233976 -3.3196592 -7.621422 15.560887 4.7094517 -0.33120126 -6.2088594 16.318384 -1.0803618 -23.573748 -1.3008757 14.876103 6.3053546 -2.6200492 2.3652308 3.2953095 9.2168255 -12.852757 9.942508 5.732273 -3.3768203 24.409346 -16.233406 -7.026879 9.457808 17.241343 13.776678 15.476109 5.3302464 -19.135983 -6.5119715 11.587314 -32.469967 27.70537 14.172035 -20.573524 14.534336 0.31434348 8.463811 -21.689224 28.161129 35.678265 7.0613585 8.419561 -5.660171 27.837273 23.10133 -13.1017685 -0.3319028 6.1122737 8.069999 37.59989 -14.099937 -13.079239 27.802515 -21.383928 3.3990333 14.677511 6.7679296 -16.870369 7.359417 0.54724544 9.320061 30.87975 17.027853 33.902283 -7.6389666 -31.715658 1.4286922 -15.439134 -1.751737 10.257873 -4.880066 46.68456 13.519949 -18.953756 0.3071761 13.582717 18.883974 14.5745 -3.7381258 -5.2681255 0.734023 23.685966 22.500809 -5.7290354 -3.6050344 -17.435993 3.663135 -16.914246 0.86547464 2.2909093 -5.7471957 4.6437697 -13.6332035 5.651639 -1.5975487 12.228323 8.88521 4.6231356 10.735102 1.4809097 12.617844 3.2959917 2.2611706 3.8716712 3.8794472 0.32675847 -3.282294 9.022276 22.471897 8.309275 -2.0081336 -3.0781898 0.8324704 -0.7444987 13.191188 3.7288585 -4.351006 -12.312079 -6.2739096 -8.469644 14.741734 -4.720654 0.0512402 8.890122 -9.94702 -3.3865292 -0.28862855 -2.4421484 16.38883 -7.1824064 -15.659481 -16.341269 5.7353992 6.870125 8.689177 -0.15851155 3.9744031 3.6470232 2.270326 -3.838386 2.7122295 17.849007 -1.3916117 -23.38395 -10.569018 -5.0556064 -2.0547843 -1.0076268 -4.7023864 14.158348 3.7693753 2.79107 -12.053763 -4.8034034 -3.1373944 6.089081 6.0416145 -10.316981 9.668876 10.459861 14.211116 0.4626493 -24.578869 -10.919887 5.8467917 -11.3558655 -11.18526 4.056766 -2.2734003 3.3614156 -6.873696 12.089526 9.804643 17.173126 -4.078776 1.5455372 1.3786036 2.8433092 2.1562836 25.361092 23.937218 -2.9855988 -11.4369545 12.843569 11.4563875 0.15928507 -4.2867613 4.3620996 0.4278214 16.768291 -15.358366 -9.389313 -6.3227077 20.33943 5.8446336 9.804673 -10.846698 29.775007 -2.8488147 7.5679593 -25.995861 -4.4937706 -5.946265 14.439782 7.187673	Beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-D-Galp is a branched amino tetrasaccharide that is D-galactopyranose which has been glycosylated at positions 3 and 6 by beta-D-galactopyranosyl-(1->4)-2-acetamido-beta-D-glucopyranosyl and 2-acetamido-beta-D-glucopyranosyl groups, respectively.
45266766	7.1514454 20.508017 5.4539437 -6.2027273 5.244394 -27.361454 -6.968925 14.945114 8.835114 15.377329 13.99533 -12.876463 -2.678119 11.329757 9.002919 -9.461058 6.9024963 -2.870997 -32.59947 14.894862 -22.641718 -21.916985 -19.85031 -15.891828 -17.143204 7.522066 4.054899 16.876204 -7.3546977 -16.07351 -2.0021465 -2.7584577 4.2037745 16.61846 20.086634 8.256752 4.2037716 18.745554 -0.076017655 6.0939183 -15.523615 1.9724466 -0.9423448 -7.381378 -14.052887 0.32368785 9.644412 -2.131769 -5.420779 9.515783 24.481333 -3.7703638 16.10008 8.478133 20.674683 -3.4472628 1.4306352 -1.9661894 -10.226349 -10.835223 7.9438286 -12.894982 6.795139 12.08275 -5.186993 -1.0956367 7.1451945 5.887388 2.7841837 0.44035864 1.2135497 10.068251 -21.054338 6.1275063 -1.7840861 0.14241894 -20.080545 7.8199425 6.5277395 8.126908 -8.217851 -12.058792 -0.6832504 6.5373845 3.3810515 -4.3173428 13.509198 8.145577 15.66341 -8.393707 -4.4217286 -1.2294697 5.769055 4.4014235 -8.46245 -0.08633358 15.171972 -1.4484144 1.9744409 0.553277 9.05123 6.6116 -13.1809635 -1.3769226 2.769189 -5.0672646 1.5138843 -3.797191 6.6037006 19.709074 -18.489767 -5.3202205 -10.251563 -1.7590661 18.973011 -1.6146569 -1.3472519 -0.74665254 15.89753 12.316669 19.811466 -4.689829 -26.514559 -2.714123 12.810407 -24.174763 30.798674 15.455672 -4.6988974 20.57975 13.0188055 3.7977178 -18.690363 19.273197 27.687042 5.110453 7.991694 -1.3433609 25.87286 18.647936 -0.30633074 -6.7914577 3.2751148 16.273539 29.065428 -21.20758 -4.341433 25.46867 -22.285017 3.4177501 17.483904 0.03922987 -24.9933 1.2327772 -5.5130644 5.301683 21.02398 19.12385 21.450369 -11.441588 -14.576545 2.7734098 -20.42151 -9.728375 9.616433 -13.708064 29.979956 11.363814 -21.665321 -3.227207 6.9954014 11.784552 13.209961 -6.9096622 3.376012 -7.251979 21.398994 10.79875 3.3591704 -2.8024747 2.095926 -0.7681028 -8.865747 -4.872589 11.303589 -2.971237 -5.756469 -2.9214978 2.6465738 -1.1808552 16.156008 11.026327 2.6047988 -1.316309 -8.631853 4.6983323 3.9164164 -5.243909 -3.3913033 -1.463892 -8.968579 -14.098554 11.440425 19.95123 2.0815442 5.415491 4.6418853 -4.17416 15.172718 15.641996 3.3466706 4.374699 -1.8699956 4.288171 -1.7323554 11.5827875 -5.7222614 8.147586 12.610254 -3.6169217 -1.9112256 -11.584347 -9.11861 7.81687 -15.212629 -14.079309 -3.8050642 0.0115605 2.86203 -4.529693 -0.13322295 15.378809 -3.469087 -7.0577984 0.906145 1.8681897 19.153576 -5.0887494 -2.2998214 -5.7525973 5.736101 -0.84685075 -3.7498944 -6.0747147 12.729045 -3.1463454 3.0732226 -6.26781 -4.618336 -4.931901 13.895155 9.040724 4.703609 0.85326904 -1.1890663 10.285227 5.6711364 -21.211742 -3.3323486 -2.548065 -4.209279 -7.803251 -4.040849 -3.1055362 4.0566225 -5.824808 6.50212 4.4726644 8.434362 -4.4735155 1.7810261 7.88712 13.545253 0.99486506 24.062708 2.847317 1.4510999 -12.307693 0.32263094 4.887741 2.3562324 -8.365173 -8.048379 1.8756213 14.237812 -12.156477 -1.6831392 -7.5470157 7.345353 -4.55913 15.110656 -0.8656577 17.525276 -6.27986 3.158701 -19.25888 -1.7414358 7.3819914 5.9049454 8.304487	2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; major species at pH 7.3. It is a conjugate base of a 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA.
8900	1.5301329 1.0713093 0.66889805 -1.421855 1.1622584 -0.06592262 -1.5954027 1.1024889 -2.9028733 1.3268899 2.7782385 -3.1223416 0.92108905 -0.5255439 -0.68620664 -1.4000683 -0.24585629 0.7862003 -2.6762552 -0.67036235 -1.7190921 -1.0851568 1.2261195 -3.2831254 -0.24298823 1.2235278 -0.38831532 1.9237549 -1.7656751 -2.2830403 0.5399469 -1.5949183 -0.8930111 1.9460328 1.754857 1.6474255 -1.3191144 3.5541725 -0.24341473 2.1312213 -0.6866035 -2.5536497 0.10814333 -1.1151748 -2.4382892 0.109816164 -0.31155768 0.5520073 1.0038155 1.8048545 1.6981554 1.0774481 1.4223384 1.9424407 0.4151411 -1.8089955 1.2684042 -1.2647645 -0.20132305 -1.040487 -0.6802543 -3.5093224 0.8958503 4.440268 2.4953156 0.39311534 -0.52434963 -1.258837 0.73900694 -0.286619 -0.5329499 -1.6000699 -1.8873324 1.0967542 -0.15320513 0.3668568 0.3201215 1.9842678 0.23742607 -0.36423862 -1.2905753 0.13259676 0.26464456 2.8838105 0.34401503 -0.12538345 1.0639634 0.06411236 3.6587753 -1.8589283 1.1888399 2.300601 1.1192435 -0.68184185 0.55764663 0.53273433 0.60709137 0.37786582 2.6610975 1.7687616 1.159561 1.1669564 -1.1031395 0.6020723 -2.530333 2.2931092 1.036163 0.4862169 0.01919888 2.8265114 -1.4648722 1.1684663 -2.3648515 -1.2645471 -0.022521175 0.1341973 -0.20323272 1.7209585 2.1983056 1.9975429 3.2838616 1.0280559 -1.3065965 -0.46374837 0.91433525 -3.707726 1.8849833 2.4895644 1.0585167 2.0984418 3.5021348 -1.7467455 -1.9942305 1.8698981 1.809344 -0.13503657 1.4788567 1.2296921 3.6236408 0.67249876 -2.0373642 0.45022723 -0.83395267 0.81085503 2.7292104 -3.8094032 -1.4789165 2.623647 -1.7653286 1.149412 -0.039217323 0.21412376 -2.4097328 1.2742723 -1.4677591 0.22260271 1.2950256 2.754839 3.9486527 -0.51806915 -2.78006 0.4972735 -1.9801285 -2.1599874 2.495049 0.27774525 1.5899736 2.6694837 -1.8051857 2.0713615 1.8018962 3.80935 -0.7029602 1.1540234 -1.0585457 0.35555375 3.6958165 1.8686209 -3.1328092 -3.8866649 0.08978368 0.9180658 -1.1048975 0.6410949 2.5464478 0.90148395 -0.67741054 0.23251487 1.1765541 2.2318978 -0.2592049 3.7080212 -0.86889285 0.23919594 0.46212357 0.01432085 0.4023762 1.7485104 1.3955286 0.8015041 -0.9090378 -0.4754926 0.5129463 1.210838 -0.20252648 -1.222174 0.07601707 -0.07662408 -0.3133698 0.7551754 -1.9725902 -0.49913463 2.0274134 -2.4890094 0.34230408 0.10595548 -1.6583612 -1.1399541 1.5842417 -1.1624477 -1.4556359 1.6496823 -1.543833 1.6413312 -5.0191565 0.8705954 -1.5672386 -0.5480172 -1.8088933 1.0176499 0.30596155 0.31501997 -0.99205834 -1.7594229 0.50227135 0.6053544 2.9541993 -0.09028897 -1.2236668 0.23135708 -0.47930646 -0.3636577 1.9039288 0.037991643 0.8087607 0.79843974 1.5409214 -0.4630568 -1.4360158 1.6897824 1.3671703 -0.33240914 -0.5658458 0.31193137 0.97109705 -1.1227393 1.544874 -1.0402428 -2.1299655 -1.6400117 1.0433154 -0.863331 -1.4725084 -1.8041209 2.0555491 0.60650265 0.119745016 -2.3454587 2.6467438 -0.0025433004 -0.539665 -2.325946 0.5057322 0.55649626 -0.3021797 1.8973243 -0.90035814 -0.32821319 2.8304482 -0.96177125 -1.5932125 -0.3439734 -0.85009605 0.14996079 2.6854198 1.5870066 1.0966072 -1.1029165 1.5176227 1.6975081 2.7236161 1.3053017 2.3536255 -0.7253192 1.0768456 -2.9804497 0.85760957 0.17402709 0.3107674 1.6799144	Heptane is a straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi). It has a role as a non-polar solvent and a plant metabolite. It is a volatile organic compound and an alkane.
8091	0.7166134 1.7011676 0.63603044 -2.6112921 -0.08551969 -2.1559272 -1.7314775 1.0091981 -2.3315713 1.376998 2.9153237 -3.4713967 1.0116224 -0.36599213 -0.8398938 -1.9874184 0.9010991 1.4113054 -4.003168 0.6501267 -1.484639 -1.2806312 1.0609598 -4.26664 -1.099364 1.169848 -0.144402 3.2336648 -2.2209046 -2.7050772 0.3866996 -2.2542825 -0.5628497 3.2757354 2.3383303 2.3601255 -2.2285879 5.1839848 0.2824719 3.1727288 -0.8083668 -1.8809681 -0.18938117 -1.6464605 -3.3878236 -0.9574647 -0.7871433 0.9269488 0.35016888 2.9833856 2.90693 0.81486654 2.098158 2.787871 1.413737 -1.6419027 1.1728305 -1.7250724 -0.6383331 -1.4699842 -1.1340872 -4.137084 0.23901692 5.3244433 1.6061671 -0.037430882 0.0025263056 -0.36645618 2.156717 -0.032993272 -0.31336755 0.014523454 -2.4641857 2.005182 -0.80041033 -0.5705323 -1.6610312 2.9161496 0.46487513 1.3264767 -2.5796158 -1.3708985 -0.62219435 3.1096706 1.5486289 -0.29959717 0.35365817 0.6219666 4.684534 -2.2168047 0.66655344 3.0061412 2.187406 0.6956368 0.6340642 0.37832326 1.4233642 0.02172096 2.8097281 1.3924267 1.6441424 0.4022486 -2.1668472 -0.82943356 -3.4261835 2.5568573 0.8517285 -1.5636485 0.6674883 4.0700173 -1.839909 1.0718716 -3.7554297 -0.6471643 0.18732056 0.37685454 0.08616416 1.6302537 1.97108 2.2982783 4.394898 0.9620192 -1.9036529 -0.61482906 1.7669989 -5.8863535 3.286925 3.1236055 1.0816189 2.994034 4.5461755 -2.2172437 -2.5734863 2.941495 2.7661028 -0.1710484 1.4814316 2.0405505 5.6589355 1.3689069 -2.9930885 0.38158232 -1.4281658 1.1688192 4.509086 -5.9549665 -2.1918418 3.7393973 -2.9986088 1.5334319 0.8124745 0.3528756 -3.541118 1.6889055 -1.7422206 1.2818742 2.5293412 3.9647646 6.2517357 -1.273105 -5.3868217 0.6412284 -2.2280138 -2.9694076 2.9674916 -0.44856286 3.4872878 4.4491425 -3.3749356 2.8723767 2.5802257 4.254091 -0.72197 1.5445064 -0.7244752 -0.34859642 5.468043 3.0574949 -4.3153415 -4.943711 1.2815228 0.39236057 -1.8217647 1.0870847 3.082544 0.97706795 -2.228369 1.0959748 1.7579646 3.363324 0.6145432 4.5753574 -0.07982439 -0.6680385 -0.17635545 -0.22717696 1.89186 2.4469132 1.8620437 0.842813 -2.6157365 -0.016075358 1.4773716 2.356466 0.14653726 -1.9770237 0.7397487 1.2306211 0.3049127 1.7587432 -2.116593 -0.34247518 1.8381141 -3.7790139 0.77868605 -0.15170595 -3.0726376 -0.873328 3.2561102 -0.72880745 -0.8687916 2.3587093 -2.4035275 2.5426533 -6.8471336 1.1190602 -1.1354342 0.8549159 -2.8412802 1.539405 1.1826777 1.2652082 -2.5811312 -2.8692842 0.7216693 1.4166965 4.07391 -0.22532412 -2.0093427 0.14749978 -0.2718565 -0.07675257 1.3956363 -0.67113304 0.32543358 0.14862756 1.5774426 -0.62518144 -1.8875372 2.0883477 2.1449869 -0.66704196 -0.92157084 -0.52122575 1.2003407 -0.7120051 2.1118047 -2.172522 -2.230682 -2.021967 0.7356944 -2.6177557 -0.85226274 -1.4257157 2.4468925 0.21114564 -0.35470897 -2.2556462 2.8231485 -1.0749462 -1.7364602 -2.1963162 1.8614122 1.8105906 0.51373214 3.0464816 -1.321518 -1.3130455 2.8931146 -1.3580005 -3.693388 -0.00052492693 -1.9426544 -0.1632154 3.550094 1.5739282 1.8540919 -1.3118765 2.6283474 1.2108585 4.353073 1.2100077 3.5482283 -0.84964263 1.2194248 -3.564066 1.6295369 -0.38363102 1.4875759 3.2556374	Methyl octanoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of methanol. It has a role as a metabolite. It is a fatty acid methyl ester and an octanoate ester.
847	-1.4598889 1.0210013 -1.5775186 -0.48532364 1.2564517 -2.5081244 0.17412326 1.7181064 -1.9509859 1.4234874 1.3669279 -5.3220863 0.23366737 0.9917257 -0.81764114 -1.6611314 -0.6218263 -0.76921743 -5.4731855 2.046121 -3.6568499 -1.5879196 -1.5224298 -3.4806528 -0.9152521 2.624799 -0.9879111 0.7822329 -2.6485963 -2.9346297 -1.078398 -0.47200894 1.2921555 3.883266 1.9901458 0.98718965 -2.9650187 3.3245976 1.3344864 2.7834911 -0.49514243 -1.3352642 -2.477425 0.27109808 -4.780143 -0.07738132 -0.58302563 0.9876304 -1.7799053 2.2468727 1.2363316 0.8689049 0.98753023 2.2363327 2.4198942 0.34093893 0.48651353 0.18889187 -0.5658505 -2.3957176 -0.7264834 -2.499148 2.9630077 3.2933848 -2.025737 2.0886486 0.8414696 1.2460055 -0.42784977 1.119028 1.6423769 1.5197208 -3.5399363 0.14584056 -1.7555687 -1.2514217 -1.552291 0.1684336 1.1843106 2.2786043 -1.8227245 -0.963061 -0.7588912 3.4635231 1.3287436 -1.1239402 0.27922544 2.4667335 2.121816 0.51759624 -1.2015911 0.6222104 -0.53797215 1.4138298 -1.7655846 0.045301475 1.7369163 -1.430395 -0.15368295 1.6033157 2.0557559 1.6024622 -1.2459973 -0.09016818 -1.2028171 -0.07255394 0.94724095 0.6539459 0.52098995 1.8493348 -2.4642313 0.69705856 -3.006441 -0.7119552 -1.536635 0.009354204 1.1996922 -0.023099735 2.1169202 2.6976628 2.051216 0.29416114 -3.2794602 -1.86403 0.6891558 -2.3703618 4.3172708 2.3479476 -0.7842654 1.1194303 3.7285488 -1.5241852 -0.3534577 1.7069701 2.1270847 -0.81505096 0.016385928 0.35649973 4.8373055 -0.5558458 -1.9528327 0.34192058 2.4823947 3.174952 5.1716065 -2.379765 -1.9756399 2.8020692 -3.2853494 0.3922427 0.5173229 -1.621257 -2.8134904 1.0360074 -0.69369006 0.9587574 2.3953776 2.3395462 3.1544242 0.050797105 -1.9923594 1.2783302 -1.4717836 -1.8171632 1.9986072 -1.807644 3.2991374 2.354532 -0.45739415 -0.08493127 0.1044732 2.3630319 0.9500236 -0.27552283 0.9798902 -1.3054997 6.3885455 1.8569226 -2.8208554 -4.3458557 1.6123371 0.34281063 -2.0438113 -1.7845213 3.93496 2.2665412 -2.6785448 -1.0271723 3.9459522 1.6307716 4.6457434 3.8818874 1.1706066 -2.4383562 -1.880221 1.2323893 -0.4841076 1.8463799 1.7282612 -1.7332293 -3.8950782 -1.0811303 1.4272709 1.2031858 -0.44630015 -1.5522575 0.014825642 -0.585625 2.0704305 1.5323665 -1.0998725 2.103975 0.38929582 -0.30891034 1.7768795 1.4698738 -2.1747284 0.62603575 2.6425116 -1.1517613 -1.7649895 0.8160249 -1.9842771 1.7614536 -5.864819 -1.0846106 -1.9385954 -0.98855674 -2.56891 2.4046926 -0.5936028 3.6100907 -2.139261 -2.53481 1.2702758 1.6412168 2.47998 -0.7648097 -0.28052518 -0.9378728 0.6418119 -0.30746272 0.7775874 -0.872905 -0.840503 -1.1595172 1.0290935 -1.7427717 -1.5113431 1.2716589 1.4310378 1.967164 -0.9052613 2.8922987 -1.267751 1.3565564 3.3589628 -4.268263 -0.21157452 -0.40730685 0.3176725 -2.5537124 -0.8725048 -0.9217206 1.9101856 0.18878308 3.516058 1.0553892 2.5993679 -0.61145616 -1.7578887 0.043304592 2.6064448 2.440284 2.0834851 0.055570923 -0.45684397 0.6136273 1.1700901 -2.0981076 -3.485179 -1.906273 -1.5372788 -0.06608486 4.3939557 -0.8589842 1.1216019 0.39552733 2.3983693 0.025461897 5.139208 -1.2489461 1.8072187 -1.6377774 -0.34850374 -2.3717556 0.4832717 1.3974371 1.7286373 0.96617925	Methionine S-oxide is the S-oxide derivative of methionine. It is a biomarker of oxidative stress. It has a role as a biomarker and a human metabolite.
136068	0.4694309 3.744293 -1.0409958 -0.5095442 0.1549443 -4.1863513 -5.4086533 0.6069823 -1.9586345 2.343853 1.298753 -1.2054545 0.47724354 3.7130818 3.2092106 -0.7728687 1.0162969 1.1338098 -2.7340024 2.2689588 -2.4124167 -1.7972605 -1.6362543 -2.2484148 -0.04921878 0.5764203 -1.1874573 3.430558 -0.11497359 -2.1080215 -0.08032298 -1.3964063 1.4135512 1.2539861 0.52206624 0.99913466 1.8108045 1.5369408 -0.83075446 -0.81347215 -1.6940395 1.3548096 3.7030249 -1.6801475 0.33724925 -2.8441784 2.79942 -2.412501 -1.2067939 0.85303056 4.1731725 -1.0376569 2.6559286 0.16208512 -1.0976228 0.4417082 -1.9921356 -1.9984851 -2.0123866 0.12566514 1.1600422 -1.0850753 -1.8510301 1.7593019 0.2165464 0.2378242 -1.0582898 0.9820363 -1.5659857 0.94689023 -0.56006724 1.7211453 -0.31767458 -0.32680804 0.23268685 -1.15451 -1.2044712 3.1295557 2.4059393 2.4651556 1.5179267 -0.88121337 1.8669581 0.7951936 -0.6722536 -2.4505403 1.6014616 -3.515884 4.342002 -1.3964472 0.5281013 -2.7856975 -0.43492702 0.0067630857 -0.42452657 0.9104226 -1.3691465 0.44601503 -3.865611 -1.0904686 -1.4957681 -2.8260953 -2.6558816 -0.8950432 3.4137113 1.0617101 0.47065166 -2.8241708 0.41590467 0.015694946 -0.5278098 -2.0895045 -1.482284 -0.8107345 4.295462 -1.9130983 1.7718751 0.42640963 1.85904 2.3571246 0.66969603 -0.43213674 -2.1078646 0.20755725 4.5931416 -4.1163135 2.7498968 1.9637259 -0.37209058 0.9070575 2.4151998 1.5582982 -3.2879586 0.399972 3.9338205 2.5034356 -0.51880115 -1.7044938 -0.8352693 2.6469872 0.29662916 0.24890345 0.5103827 1.9441689 3.6011415 -2.099159 -0.1876225 -0.12849572 -2.7437108 0.68991464 3.52041 -3.5395885 -5.5237446 0.97411686 -1.228453 -0.4587234 1.6438954 -0.6528654 -0.097025454 -3.5531032 -0.20725001 -0.20662843 -0.8597381 -1.7416557 2.5461605 -0.7738926 4.105805 1.6319413 -2.24141 -2.5288684 -1.1034523 -0.09011048 2.6700554 -0.51762474 1.5931395 -1.5000986 0.3559765 -0.058322452 -2.2985127 1.2049053 2.542082 0.57742965 -3.497806 -1.7797967 2.069658 -0.5469982 -4.4473715 1.308778 -0.86119795 0.5403891 2.9739385 -1.7020574 -1.1122749 -0.34175277 -2.6408505 -1.4829727 2.8879042 -0.52567285 -0.16854998 0.57494307 1.7528554 -5.0507283 0.7671 2.0622272 1.0073186 0.25251323 1.2545195 -1.9858059 2.8445566 1.7655652 -0.13073952 3.3472745 1.2860793 -0.33921802 1.9390501 0.6555052 -1.204882 1.0659436 -1.0816935 -3.1257474 2.726445 -5.134952 -1.8930744 -2.0246634 -2.4947643 -1.5042415 1.8497393 -1.2175733 1.0260203 -1.2102476 1.7636355 3.897389 2.9707558 -1.0697978 0.07457239 0.012018055 -1.6046095 0.62701744 -0.42425808 -1.9369189 -0.8822154 -3.2702692 -3.147889 0.5760655 -1.2435554 -2.1489737 0.9763395 -0.5428331 -3.3294778 -1.1427804 1.1685346 3.5576668 2.2524948 0.29451323 -0.50477296 0.5205544 2.6810174 -2.2495224 -0.35533288 -3.0085118 -2.327997 -0.78153694 -3.2182822 0.79403543 -4.145361 -1.8615508 -1.1328368 -0.0695052 0.10373298 2.4778433 1.2865716 -0.9520543 -0.13974357 3.7026365 4.101766 -2.8505828 2.2420778 3.0692682 -0.91518044 -0.5977931 -3.7889214 -2.8608418 -2.075036 4.045581 1.7155663 -2.1615233 0.6231099 -0.2650559 1.7938678 0.37760338 -0.20567025 1.354768 3.7007828 -0.5965554 0.56993264 -3.026998 1.7729405 -1.2941805 0.09322655 2.7208693	4H-chromene is a simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 2 and 3. It is a chromene and an organic heterobicyclic compound. It is a tautomer of a 2H-chromene.
122391254	-0.8448375 7.319992 -0.794272 -7.1834893 -5.081458 -12.53944 -4.340591 2.5845633 4.3676143 9.642927 5.2618284 -7.4285874 -0.44443688 10.00967 6.6828637 -6.35362 8.408337 -3.5709634 -24.1592 1.758447 -1.3310128 -14.854721 -10.015299 -7.794386 -8.518176 0.52907383 2.968616 17.495354 -2.7884014 -8.823972 -0.24209948 -2.7015004 3.589851 7.249967 16.619864 4.3503428 -3.200095 8.938299 0.32033455 -1.0860299 -1.4895211 -0.0022450387 1.8030467 -6.8882866 -6.4484963 0.185663 -0.5532773 4.6780987 -1.579543 15.184597 9.88281 -5.8635297 11.913841 6.4705434 10.7390995 -0.7295865 -5.8819175 2.313407 -2.4716556 -5.7985888 7.3573976 -9.556968 -1.0249963 11.717119 -6.2248874 1.8387718 4.5771427 2.5981143 4.6877685 -4.353515 2.911737 5.2935557 -12.892761 3.1327176 -0.74012935 -2.8881588 -12.153284 10.9950485 3.4918203 -0.13312411 -7.4139023 -3.4681864 -2.4265745 5.654539 3.2198462 -1.2736492 7.9535937 -2.5322452 11.252182 -4.3236666 -0.87047005 2.6985176 6.1565995 1.24296 -1.5573229 -1.0132864 8.908362 3.98073 0.5809384 -4.1395802 6.2207074 -3.916417 -14.7399025 -3.9930599 4.589283 6.226135 1.0192496 -1.4279575 4.1969924 4.9009833 -6.089136 5.219932 -4.736789 -3.7647274 7.9248652 -8.139647 -6.1021004 3.1897483 9.767204 13.911524 11.118278 2.025749 -1.3312047 0.6722832 5.352578 -22.152374 14.68119 9.82039 -7.641288 11.99364 4.9095707 1.8306668 -13.879051 11.816188 20.661308 2.2155898 3.5507643 1.3789315 20.852745 16.246933 -9.58804 -0.12911847 -0.8075053 6.737897 15.539074 -20.507122 -7.4882865 9.754594 -17.600363 1.875746 0.6886675 1.0178117 -19.236357 7.3333483 3.646028 0.72368115 15.206875 14.0575 19.353617 -8.353431 -17.870974 4.191751 -5.598514 -8.537219 4.6321177 -1.7216135 17.538776 10.772953 -12.691088 -0.4964813 6.328382 13.194093 3.8592627 0.34020793 -6.9249363 -3.1016912 14.009414 13.091541 -4.6319304 -2.869931 -6.2532163 1.6749216 -13.003014 -1.8403558 6.1823955 -0.33995408 -4.3568425 -0.5739051 2.7296782 1.0178868 4.7086544 11.848232 3.3875134 1.0671116 0.94218415 4.4435425 9.061662 0.16632912 2.8313804 5.2960544 -0.52695954 -2.5426 5.8848214 12.81464 1.2872856 -1.7579843 2.8832285 -4.6881323 3.7845469 6.007627 -2.6909585 3.6641135 -3.4059126 -11.227082 0.9401208 1.2100307 0.26869118 1.6626284 8.449299 -4.961653 -0.43837583 2.449311 -5.6031456 8.868226 -11.725401 -2.1846802 -5.8094573 2.928484 3.592569 2.7783294 2.6839466 3.9798722 1.0501056 -3.9674313 1.1381437 0.6143409 8.135371 -4.023843 -10.116624 -11.042987 -4.0075746 1.0619185 -4.1230464 -2.7217891 1.8688829 1.7589793 0.57050467 -3.015568 -5.6216974 2.7481732 4.7908607 1.7146257 -4.2440677 4.024684 5.3635335 2.864958 4.2923307 -11.000857 -4.8231916 -0.40011805 -7.319538 -11.072089 -2.0732524 1.0258241 0.0734757 2.1357677 7.56083 4.2752557 6.216746 -2.6046371 -2.2447944 -1.9767939 1.4479847 5.248362 9.5513735 11.652383 -0.14364067 0.47168124 6.5846195 2.3053427 -10.258053 4.5075803 -4.798352 0.7565887 10.365497 -7.4231977 -7.4948473 -1.8979883 14.95188 8.849065 6.9357057 0.13784665 16.3824 2.4485054 0.6170286 -14.694054 4.20895 0.51800585 5.973252 6.1982017	Yanuthone G is a class I yanuthone that is yanuthone F in which the hydroxy group attached to the epoxycyclohexenone ring has been converted into the corresponding beta-D-glucoside. It has a role as an Aspergillus metabolite. It is a class I yanuthone and a beta-D-glucoside. It derives from a yanuthone F.
11176468	4.699981 7.3976636 -4.6125617 -2.4193845 -6.0912867 -7.714927 -8.074079 -1.6054567 -1.4005902 10.607382 9.018556 -9.253328 -0.48998073 13.536365 4.1677995 0.19253485 8.249542 -2.3055634 -11.8192835 6.9984865 -9.7758465 -8.777795 -8.409121 -1.2330562 -9.206673 2.903935 0.303988 17.94864 -1.0115702 -6.661421 0.8478898 -0.248056 -3.6143646 6.415581 12.215884 2.3035808 -1.4710829 3.4360554 -6.2981524 0.48767126 -2.2050226 0.62619996 9.179693 -3.228125 -2.9457707 -4.7910476 4.5323577 -3.59127 -2.4628901 5.7868395 8.086429 -2.9324632 6.7059817 0.21920979 1.4951141 4.6320157 1.4239186 3.9451783 -2.201606 -2.2501066 5.7825856 -8.82378 -3.389188 9.243094 -3.0644312 -1.6556394 5.1927085 6.829386 1.998036 -5.405457 -4.348189 3.4931972 -7.2913475 -1.5522914 4.421115 -5.273181 -3.0440533 10.242543 5.300564 6.20066 -1.8401347 -0.18322706 -0.71138555 9.340171 2.9923954 -8.593032 4.1694636 -5.085321 15.012459 -6.907154 3.7725677 -3.0486803 -1.0812879 -0.0640891 -3.1734824 8.265293 -2.211471 2.3855233 -5.6312003 -1.4668889 -0.39519125 -9.771757 -8.594167 0.20116524 5.4267616 3.5216146 -7.280633 -7.190876 -5.773791 8.56099 -10.854161 -1.260569 -0.08130477 -0.9800724 5.342623 -2.898597 -2.0659554 0.3033687 5.169554 8.452735 5.137528 2.3941398 -2.5223215 -0.67941886 8.385596 -13.059132 10.945597 7.948506 -5.7607455 8.868357 8.774894 -0.031397924 -8.869967 -0.63067716 6.9352207 1.3836806 5.702464 4.510826 7.8720613 6.6136513 -5.923933 0.8305429 0.022474468 5.9796114 1.5523117 -7.621628 -5.422593 3.4119759 -4.713826 -1.6986727 -4.082599 -6.501422 -9.610605 3.5425644 3.6258676 -4.301637 2.6472278 4.7459774 5.033323 -3.7703187 -3.9291608 4.269396 -5.2612276 -5.935254 -7.629413 -2.337863 6.476495 1.8693134 -5.4359965 -2.6619904 -2.8547316 6.0965505 0.8484554 2.1106231 -1.6647794 -5.11525 1.3710757 7.8525786 -4.82059 0.32057545 0.14737926 8.368709 -8.27081 -2.3550947 7.195765 1.2885824 -5.7968493 3.0560114 3.286491 6.156308 7.681106 7.581579 5.0939465 -7.959128 3.029477 0.8121159 8.958201 1.7989935 2.8467982 3.1597586 4.1998405 -1.4293321 5.0482006 5.561102 4.790333 6.4634275 3.6428742 -3.599977 3.329905 3.5020037 -1.2705166 0.24961567 -3.1893144 -6.2820516 2.7714617 1.6687148 0.55429304 -3.5013978 -2.1072366 -0.3386253 4.5368505 -7.3967414 -3.7367682 -0.2424786 -2.134661 -4.4989896 -2.2978604 0.5913352 -1.3297839 5.8088007 1.8765682 2.6844451 5.4120765 -4.5478635 4.9554315 1.4638708 3.707056 -0.85405123 -0.83841014 -10.662479 -7.7309113 -0.73965 -2.421568 2.135392 -5.62298 -0.6307442 -1.3814056 3.9987955 -4.420205 -4.1398697 4.2437806 2.1763887 -1.339178 3.910839 -0.3563772 4.559147 6.6010814 -0.22729786 0.6077775 1.9781134 -4.1480603 2.1244502 -6.853139 1.4599886 -5.330221 -2.1261077 3.213296 -3.3120222 4.027018 -0.6301808 -1.2601858 -3.0808632 -6.82015 6.386592 8.757326 -1.7664104 1.3721453 2.239578 0.53620666 -8.873697 -10.989407 -1.640809 -0.6774064 5.6861763 3.7453294 -4.1290717 -11.52311 -0.17448908 9.032817 5.154314 1.5098288 0.72214603 11.478451 -2.7330782 -3.6811728 -8.713815 2.0576556 -1.880399 -1.2432606 4.2080655	Cholesta-1,4,22-trien-3-one is a 3-oxo steroid that is cholestan-3-one having double bonds at positions 1, 4 and 22. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a metabolite. It is a cholestanoid, a 3-oxo-Delta(4) steroid and a 3-oxo-Delta(1) steroid.
12560	-3.5383077 6.6354766 -3.7849617 -1.5108265 -7.710245 -13.172476 2.004633 -2.4948049 10.038011 10.583559 7.091046 -5.705812 -11.359925 19.474592 8.277386 -0.19320229 17.331678 -8.161793 -34.177017 12.684302 -7.444222 -26.61153 -13.482412 2.3257964 -12.693993 4.714324 -2.4407191 15.496036 5.0709457 -16.29414 8.873377 -4.20296 -4.698375 16.04267 27.693138 -2.8063264 -9.1647415 16.482172 -8.549285 -6.0040026 -13.208515 12.5309515 5.6841125 -11.126671 -1.8767277 -7.6203113 -1.59425 2.4451272 3.2456381 21.711962 11.237065 -13.213528 15.193109 -1.1918324 14.505234 10.745382 -9.076704 12.961376 -9.755769 -0.1614345 6.687877 -5.505225 -1.9356211 25.921526 -9.207291 -5.0291286 9.710249 11.088189 2.646226 -10.300516 -11.2122965 1.6311237 -21.465454 4.140779 5.626796 -6.90289 -16.486786 18.24251 5.189588 11.572889 -13.251559 -0.5550376 -1.0338851 11.541023 6.849552 -7.62539 10.70453 -8.039441 17.28348 -8.523729 -1.1590667 5.7666335 -4.543482 0.7398079 -8.048588 5.6540484 4.6389394 8.879688 7.855274 -9.069665 10.623379 -15.333488 -13.940681 3.4399662 15.443754 11.359092 -2.493697 -12.929129 -8.174011 11.557229 -14.816599 5.9747534 0.46176106 -8.156413 20.379648 -11.700106 1.0277407 5.441809 11.187818 9.503116 7.227808 7.837327 -9.558904 -0.9462079 15.176899 -30.95826 24.565842 5.794859 -13.300633 15.952364 5.3636427 2.1293578 -24.393261 20.630373 28.490963 8.006575 10.022714 0.5657297 17.987478 21.305737 -9.561084 -1.9626029 -6.7856164 0.71185833 13.779409 -6.4307733 -10.52039 16.576567 -17.872839 -1.7747169 1.6836 3.742579 -21.23572 7.691406 -0.9480873 -3.5244043 20.534533 6.9178033 18.466352 -15.330192 -18.627752 2.9808774 -12.234175 0.4457285 0.41930085 -0.84736776 33.400887 17.992777 -22.168627 -4.609932 12.201653 21.36832 5.520491 4.5300927 -9.668248 -7.1417384 7.587359 16.16458 -4.2299075 1.7543232 -15.088341 2.8180397 -16.135548 0.3929931 2.441723 -10.397945 -6.930531 3.3988705 3.961594 -1.6097181 6.9063973 8.636552 3.6633556 4.9331584 11.674166 -1.0815568 8.2978525 -2.037672 2.4054477 10.235553 6.1238976 -0.5226837 6.8246164 20.041306 7.2515025 2.5134506 2.1774974 1.383754 0.729759 8.806791 3.1416826 -3.6356218 -3.8755786 -12.459953 -0.74552566 9.071479 4.5179706 4.3506527 -1.3089195 -1.7370073 -1.2216103 -10.892633 -1.0418088 7.921575 -7.0718093 -13.991191 -11.18055 3.205968 4.60496 4.1087756 4.792657 3.0678566 4.3451204 -0.93527454 -4.165813 2.317439 6.8201385 -3.727736 -15.665113 -14.432507 -6.6356826 0.23289743 -6.0953784 1.1950094 1.8104479 -1.3772595 2.003076 -1.61145 -3.8162441 -13.674749 8.734859 0.23498346 -7.9089003 13.302231 6.7524495 11.058808 5.8824296 -14.613732 -2.1971562 6.3148856 -14.824287 -0.55573726 -8.46398 -4.4922514 -3.657667 -2.2288537 6.6326776 0.38021335 13.473215 0.7009208 3.3522174 -10.91494 -0.44869548 4.2619743 14.062522 2.6924083 -2.30948 -0.26177087 3.953715 -0.92319167 -15.188979 -8.23094 -1.7815673 12.806406 5.216728 -12.703504 -11.159491 -5.3139544 18.785791 8.134421 1.0826645 -13.894262 27.125639 -0.7742513 -5.0249515 -24.944416 0.9886219 -6.3515353 4.943292 11.32212	Erythromycin A is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It is an erythromycin and a cyclic ketone. It derives from an erythronolide A. It is a conjugate base of an erythromycin A(1+).
19892123	0.40841174 1.2543918 0.6094689 -1.7072 3.4596853 -2.8755882 -2.1241431 2.063177 -2.7202327 2.4118133 1.4966372 -3.910558 -0.04594636 -0.59925354 -0.77935874 -0.4323918 -0.5080924 0.62529814 -4.917285 0.35693628 -2.9307396 -1.7052758 -1.7786335 -6.750134 -0.6719816 4.8217487 -0.50107193 4.6573896 -2.5595205 -3.000192 0.022976384 -1.8561032 -0.11706132 3.8644323 3.1818008 1.7433355 -4.9348116 6.3785806 -0.377691 3.5199091 -0.2626986 -4.22924 0.06805632 1.4548305 -4.8037086 -0.8458075 -0.7859623 1.5977315 0.07564147 2.9908106 1.6886355 0.4939636 2.6287773 2.7019188 2.307693 -3.5517528 2.0024319 -0.27780807 0.1561482 -2.7265337 -2.3281198 -4.3269987 2.16409 6.4180007 1.3443358 -0.31725517 -1.1054856 0.6772182 -0.93143636 -0.12581167 -0.15660885 -0.12466355 -2.6493568 2.040414 -1.0425235 -0.28014413 -0.85595053 1.2701526 0.42000955 0.40888518 -3.874369 0.30171958 -0.5703357 4.271437 1.0199054 -0.69423467 0.5845525 1.2112775 4.6628575 -1.8349159 -0.06064403 4.0317073 1.64815 0.4766861 -0.6587235 -1.4678737 -0.5891675 -0.8123723 2.9142675 4.299706 1.655585 3.5558734 -0.46365732 0.9262216 -2.866711 1.4238275 1.8199011 1.3175113 1.5733495 4.913498 -2.2779615 1.8982112 -4.1370373 -0.7074965 -0.00949128 -2.2014985 0.13886413 1.1521358 3.0373926 4.055122 3.747151 2.9320197 -3.3360646 -0.05248268 1.239866 -5.6235776 4.0824294 3.3886454 0.41099572 2.7254777 5.2450585 -2.7957823 -1.0684637 3.742327 1.738415 -1.0413283 1.0891356 1.7765148 5.9202027 0.9243573 -2.6369414 0.45958787 0.8273566 3.3062909 5.4843845 -5.0683227 -3.0720568 6.278894 -5.24452 1.1370456 1.3038484 0.7438338 -1.7489179 1.5195609 -3.1768465 1.2412435 2.1043408 4.5031543 6.3704934 -1.126651 -4.9032984 0.900677 -3.0842116 -3.883929 3.0087445 0.3273569 2.6511304 4.9914103 -1.9144713 2.8245459 0.9476185 2.8695545 -0.75979704 0.14171895 -0.15970333 -1.5014552 6.547081 2.4417353 -6.2277775 -6.611348 1.395114 0.09115805 -1.0827118 -0.65988195 4.35108 2.753095 -1.3789914 -1.5018947 2.7419767 3.997083 2.902912 4.7101703 -1.5170971 -1.3796473 -1.6918429 1.442721 -1.3050969 2.8792958 3.475025 -0.2955904 -3.3287895 -2.0436902 1.6965643 1.9154992 -0.30417305 -3.124415 0.18849298 0.40364626 0.14122711 -0.40859467 -2.7310297 0.090152696 2.236661 -3.4987302 1.0984638 0.77359974 -3.8580363 -0.6559696 2.6194797 -1.3519549 -1.2984136 2.1456993 -1.5301031 2.3188632 -8.924431 0.22398457 -2.282201 -0.7079385 -2.8170369 3.091307 0.03693245 1.4300865 -3.6024628 -1.5795791 -0.037800375 1.5466645 4.930153 0.3751466 -0.24629715 1.1472408 0.1758274 -0.3740431 2.6681583 -0.619985 1.3704467 0.5036398 2.8804142 -1.926974 -1.6670655 2.7766542 2.8207803 -0.9181133 -0.7878427 1.1099072 0.45598114 -1.3220559 2.9593513 -5.760244 -2.7889247 -1.6308725 1.6876166 -2.4689074 -2.133412 -3.1470253 3.2879827 -0.051202863 2.5958636 -2.343477 4.737781 -0.5718252 -2.67386 -1.3876414 2.4030333 1.9955963 1.4159389 3.5621777 -1.4117239 -2.6691911 2.1265335 -2.7714515 -1.7623389 -2.761531 -1.9922926 -0.9347937 4.30432 1.0978326 1.2384316 0.75447613 2.4345098 1.9835155 5.1477375 1.2255423 2.5071726 -0.356412 1.5050696 -3.7095335 2.021878 0.49562734 1.6708114 1.7432141	8-(methylthio)octylamine is a primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylthio group. It has a role as a plant metabolite. It is a primary amino compound and an aliphatic sulfide.
6918584	-0.8802123 20.51904 25.669622 -4.1927915 2.4293838 -67.86431 -1.5698781 7.277155 30.661455 23.897186 3.3351042 -22.673513 -23.38323 18.427048 9.185099 -29.691774 12.2662325 -24.032112 -80.64662 35.962658 -33.382607 -55.53926 -62.401432 -39.74492 -33.79633 36.060173 11.208384 33.537533 1.3178159 -39.581673 -8.896308 -23.811613 19.24056 44.696198 65.697716 -2.6732657 -19.436426 48.443893 7.3187838 22.413269 -43.882896 -5.2784405 10.093353 22.410652 -29.121735 0.07730733 7.008491 10.739817 -13.834402 53.695354 42.757706 -13.365074 39.27394 19.776733 60.529984 -5.373483 -0.9693592 13.828398 -8.585852 3.1084473 9.531268 -39.69448 -5.616267 35.5848 -20.313074 1.7083138 12.551846 22.077957 -4.37365 -28.388586 7.445715 15.40912 -34.339046 6.843317 -6.441941 -17.72951 -48.129658 22.961992 -18.328634 -0.7043501 -38.495865 -29.629631 -16.875444 9.561312 9.344223 -11.104513 13.927624 22.150358 6.1739683 -8.244016 -7.8793325 17.13008 2.3474758 16.422924 -16.66949 -23.752918 25.232573 -1.3845233 5.906378 -15.932358 25.381855 6.2747755 -40.06755 -0.8092762 7.9358087 13.998851 6.3865047 4.1298475 6.001653 19.237133 -16.733524 18.834095 -0.023211539 -5.853091 31.128983 -31.821192 -10.563939 -0.35395262 48.156773 32.69064 40.485207 8.417054 -39.557377 -22.044252 19.554434 -71.01211 69.675285 23.268473 -36.10455 26.71507 10.61651 11.717333 -35.51993 51.775887 73.08529 13.157636 19.57953 -1.8994279 60.067715 43.791527 -10.487242 2.4278986 19.554308 38.94664 72.23799 -20.40323 -23.60156 56.79935 -40.391296 4.8075333 26.122908 12.765072 -42.691326 2.4720685 -7.300999 9.458153 55.72082 29.261835 61.228138 -26.08 -84.23911 13.233124 -22.36447 -25.716291 16.459867 -28.974123 88.99693 43.068134 -42.82234 8.831766 13.067137 22.408268 24.748474 2.1220841 -8.054656 2.7853432 50.901234 39.401173 -4.8838444 -7.8708053 -20.008194 6.710066 -40.11979 -0.8630681 8.055349 -2.9377685 -0.25239125 -31.780125 19.961084 4.479737 34.82038 31.487513 -4.065107 14.522013 -21.9457 25.719992 5.2005315 9.251612 17.093748 -4.6391215 -18.87969 -12.679145 19.817614 63.738956 7.6715856 -15.068118 6.161461 -0.9639698 9.172775 20.93149 -6.8378468 -12.94156 -17.944159 -22.381523 -1.7008461 23.576298 -16.419523 -8.5080385 23.981329 -15.029165 -5.661312 -5.31314 -13.7883005 40.33131 -46.32426 -31.849728 -28.775177 -2.8688903 0.38019776 8.155309 12.242296 6.5801287 -4.219739 7.982168 -1.635682 7.026101 54.491833 -5.8298073 -32.645702 -14.99324 6.193597 -21.364737 -24.400488 -10.836923 35.97468 -2.8878179 20.760319 -21.204979 -26.10479 -16.995256 44.575516 14.319155 -21.673134 17.041784 21.950348 29.674026 28.732908 -63.619377 -31.292496 -2.011738 -10.186625 -28.482172 3.4492214 -1.9764609 7.433943 -6.447646 28.223284 4.973361 56.02204 -0.97832316 -7.3740516 2.242763 51.342247 33.156235 67.97672 48.678333 18.798668 -26.403008 -2.6846175 0.3208986 -4.5994306 -15.912071 -3.4206715 -5.5482807 39.94446 -16.360926 -22.323729 -24.90767 45.467422 10.9418335 54.117214 2.0414255 60.097126 -6.972034 16.657633 -55.079254 3.2729206 -10.064051 36.778297 13.242661	Sugammadex sodium is an organic sodium salt that is the octasodium salt of sugammadex. Used for reversal of neuromuscular blockade induced by rocuronium and vecuronium in adults undergoing surgery. It has a role as a neuromuscular agent. It contains a sugammadex(8-).
67821	-4.4205985 5.7575755 -5.481439 6.764722 2.6778622 -2.4465659 -15.870001 -8.209148 -5.004064 12.986957 12.387335 0.45428568 -9.48297 17.776875 -13.057481 6.979431 22.648106 -12.456462 -18.572296 11.56909 -29.509659 0.53218645 12.078043 -8.100363 -16.802755 -2.434557 6.919902 5.814507 14.134296 2.9128578 -13.287161 13.601783 9.942338 17.177856 -4.764007 1.8353858 30.826012 0.9077003 -7.324954 -1.7001462 -9.612161 -6.254546 -2.2462287 -5.3446317 -17.379568 -6.4442306 9.046512 -9.838301 2.4635458 -6.472395 9.333448 19.779146 12.471549 -7.0149565 -0.088897854 17.8194 8.241555 -12.347085 -6.300058 -10.06686 19.268417 -0.48763454 6.044787 -0.43416402 2.148322 1.859283 12.048484 2.9727893 13.609487 3.8637147 -8.702231 12.221645 -0.70728576 3.858301 -7.5171723 -10.099593 6.6291084 0.4775841 20.203571 -13.658096 19.277233 -2.7351203 -3.7751825 -2.1114428 13.122244 -13.05421 7.0265827 7.573608 18.590788 6.248572 -20.026365 -25.695696 9.434813 0.9184802 -5.250514 4.563659 15.556226 -3.4850187 -4.712024 12.84161 14.768436 0.5906526 11.057688 -3.2975392 -13.75214 14.608916 -3.1699328 21.395847 4.3972206 12.239822 -14.554436 1.348006 4.8905125 -7.0561175 -16.462624 -9.125983 -23.246258 1.792353 1.9278967 -2.3973572 15.057087 -14.749114 -12.591113 -9.012603 -8.221876 -8.449043 17.998215 16.22268 -0.067771375 16.89264 7.4158072 -12.506012 -24.34612 14.228308 13.921199 13.12784 2.5886345 -7.6066866 2.5077379 -1.8048141 -1.3652375 9.928786 14.599038 24.264198 16.798506 -30.16487 -12.285073 13.935287 -10.936871 6.29082 -6.8306837 -20.20346 1.3017405 19.462694 -4.8611445 -7.5846796 10.625792 17.428425 0.8998164 0.20270917 5.2785506 -1.4281183 -4.3890305 1.4254575 -18.554626 -5.1294627 20.706177 -6.619402 -6.7178397 -7.408738 -6.478947 1.5347068 21.678028 1.5744056 23.268156 -20.558475 24.728926 2.907403 -2.4507544 11.282813 21.771944 7.406402 -0.6939091 -7.3229775 20.077446 4.1155133 -18.974844 2.650417 16.564438 9.558749 28.726934 11.803564 3.7538478 -25.446293 3.8767848 -0.6490456 8.407272 -5.8494415 -9.66574 17.755692 5.335848 10.245476 2.39709 3.6845996 -4.0858326 4.747917 -12.591894 -11.326915 10.52514 5.3446984 -6.42515 7.5563293 0.7581667 12.806343 18.25655 10.977728 -11.000917 9.380974 -18.941984 -1.5587671 11.909111 -8.939831 -9.925002 -16.243435 -10.396997 -10.318544 -3.8052273 5.7856355 8.40112 0.9454673 14.560217 31.470034 6.132012 -5.311635 2.1361864 12.632051 -7.403039 12.005981 3.5431848 -8.425423 3.3848827 5.255619 -3.6737278 22.31033 1.4470251 0.9630948 13.413095 10.042539 -19.405996 -4.0371594 5.1482234 21.34576 21.442444 1.3653429 -21.316036 6.233937 4.9452324 -14.881296 3.4943776 -2.3688393 -7.378262 7.914455 -4.018043 -1.5448738 -7.631083 -12.8315935 7.9033327 -4.05327 4.4183145 -2.4714673 6.9227962 1.5097868 16.180225 3.3131955 32.135475 -7.2650547 -1.6536657 -0.57566863 -6.3574543 -8.151008 -21.098059 7.9705787 -23.936302 6.388973 7.646268 -0.76422155 -13.755078 -22.261728 -6.3339777 12.969682 15.90828 9.496282 14.5865 -5.8599286 6.6978245 -22.055515 -1.2330726 28.859264 10.667282 6.587471	Perfluorononanoic acid is a fluoroalkanoic acid that is nonanoic acid in which all of the hydrogens in the alkyl chain are replaced by fluorines. It has a role as a persistent organic pollutant, a xenobiotic and a surfactant. It derives from a nonanoic acid.
41541	-1.8185618 4.9094205 -3.1023672 -2.3976984 2.0777407 -4.4906144 -8.078479 0.57226115 -2.7445023 -2.298331 4.7967734 -3.2056746 -0.8559743 4.4978476 2.0603273 0.2433568 2.4469414 0.9505132 -8.565569 3.8291445 -4.766513 -1.5220611 1.987491 -4.223636 1.3185049 -0.7757161 -2.7029886 5.1886916 0.807335 -2.6368923 -2.6019342 -2.0757515 5.962972 3.6987438 -0.57344836 5.7207174 2.557251 -0.07243469 1.0459784 -1.113058 -3.3784258 -1.1228318 2.2632468 -5.6648746 -1.7956152 -2.611339 6.696923 -5.9602327 -0.7534948 1.5601622 4.675285 1.0124308 5.1820636 3.0719109 -0.82015646 2.619776 -4.8999295 -4.130442 -6.1694274 -0.18039744 0.08968265 1.9105562 0.096212715 2.5906513 -0.9310452 2.8921132 -0.2607531 2.946766 -3.0543194 4.372487 1.1923296 4.7991614 -0.17369568 -1.3971505 -1.034565 -0.9876665 -0.18751037 5.0568905 7.410358 6.895448 2.807005 -2.9051833 0.87078494 -1.0008852 -2.4345224 -1.6837621 0.49542227 -1.1322263 7.0625916 -0.8356721 -0.013412956 -6.1614747 0.12843265 1.8033726 -0.10832313 2.6608763 -3.2517078 2.134813 -6.3670135 0.8656583 0.57353467 -2.3012502 -5.2036624 -2.3298438 3.042107 1.0520538 -0.10187012 -1.8937273 1.2176766 0.6481035 -1.4479058 -5.315951 -2.741281 -3.5994496 3.7043324 -3.4206471 3.1681738 2.117281 -0.6518811 3.0245695 1.2294648 -4.184468 -4.326435 -0.951069 5.762129 -2.7570236 2.4589124 2.0602539 0.18805715 -0.65152156 3.3269444 -1.0992728 -6.955916 3.773409 5.735721 3.7337291 -1.8238639 -4.2728877 0.44640076 3.1672692 0.4628614 -0.606734 -0.37319186 1.2326595 6.4036136 -6.903466 -2.4193273 2.232049 -5.367718 -0.68714833 7.605707 -4.661123 -8.507685 1.3319637 0.1323408 -0.27752534 4.408968 -1.8659828 -3.384978 -5.8171315 0.87350225 -0.9687684 -4.665051 -1.740678 3.464103 -3.230914 10.325218 3.176617 -3.022619 -2.4146652 -2.3491545 -0.93253636 6.539692 -3.0038283 3.8376918 -4.8020954 2.6713622 -4.4007816 -4.4869604 0.08904323 5.717694 1.3290514 -4.216769 -2.8933887 3.947953 1.4931842 -7.6216083 3.5211837 -1.9622793 -1.0012981 6.9250913 -0.85931814 -0.64501137 -2.106055 -5.9985847 -3.0549743 2.8861108 -3.5946612 -1.8812829 -1.4033484 3.2258468 -9.478671 2.6221204 0.83014566 1.5289776 1.3710667 -1.2335167 -2.0352917 5.2128797 -0.16257851 -4.4007144 8.265491 3.3034794 1.8342823 4.6603665 -0.018519975 -2.5773528 0.38224462 -2.1318908 -1.5903547 3.891996 -8.513366 -4.2746572 -2.3870623 -3.3328257 0.23391932 5.6285686 -7.8287435 3.2936769 -3.6633725 3.758957 7.0349336 3.845856 -0.17756754 -1.9825385 -0.058633126 -0.7357757 0.08040613 -0.817986 3.149553 -1.2960726 -7.051162 -2.3734777 3.0846572 -2.7109582 -2.5596967 5.2528515 0.49779588 -5.3101707 0.66586095 0.099039055 4.446938 3.8024945 -3.5221024 -3.717993 -2.046945 4.7111588 -1.3725086 2.2744358 -5.7093015 -1.0086174 -0.336973 -4.0489287 3.947795 -5.967936 -2.8035667 -2.2167044 1.0612649 0.6061395 3.7384028 3.4380002 -3.465158 1.6863998 8.030305 8.782196 -5.1475105 2.5438528 6.0675216 -2.3017037 -0.57337433 -7.7276354 -6.783131 -4.012908 6.015914 0.45050156 0.5954968 4.131536 -1.3737909 2.2663002 -2.3618786 0.5033369 4.024423 2.4039655 -4.2828846 4.6160808 -0.33002213 2.416173 3.8940694 -1.1268883 2.5509846	2,3,4-trichlorobiphenyl is a trichlorobiphenyl that is biphenyl in which the hydrogens at positions 2, 3, and 4 on one of the benzene rings are replaced by chlorines. It is a trichlorobiphenyl and a trichlorobenzene.
86289254	4.4724584 7.6945877 1.6744678 -5.9526296 1.6264875 -6.0183725 -2.6409101 5.470497 -6.216696 6.899969 10.400428 -8.185621 2.5105882 -0.13674954 -0.35804987 -3.6590571 2.676619 6.2588863 -12.927797 2.9836683 -4.9630394 -5.279169 -2.4921424 -11.968147 -6.0693283 7.064404 0.91033125 12.901243 -7.156175 -5.891511 -0.9821602 -3.499679 -1.1067014 5.937277 10.889642 8.002867 -2.0643318 14.484568 -3.4038897 5.7265882 -2.260267 -7.3923965 -1.9052092 -3.433568 -10.983679 2.179026 0.8050494 0.39573732 -2.1253772 4.903592 8.89994 3.7689388 7.199196 6.053977 5.4057884 -7.530562 -0.7613608 -1.0322613 -1.3848317 -5.516172 -0.68918496 -10.861895 1.802872 14.883577 4.6939526 1.5247837 -0.14694135 -1.8939048 5.983772 -3.8632693 1.9966521 -0.14136529 -6.3938956 5.8453674 -0.69279814 3.1397336 -4.378193 8.932691 2.9785485 2.3993018 -5.4445157 -1.8760161 0.980462 6.957525 0.07154952 -1.1335094 3.4682467 2.7570791 15.037378 -7.695106 0.62148476 4.6878614 8.419992 -1.7737324 -2.0414069 -0.16617587 3.8415952 -1.5627869 6.2389812 6.2246695 6.7185574 4.5186267 -7.256402 -3.0668316 -9.510103 4.0212293 1.2521604 -0.84350264 5.5883303 11.5610895 -7.0590105 2.5681236 -11.004116 -2.09538 2.046464 0.096494615 -4.599764 4.2348676 5.7212453 10.50677 14.134116 2.3398507 -6.8948545 0.35986012 6.447583 -18.823254 11.327273 13.25925 -1.707729 10.836557 12.870525 -7.025248 -6.2293973 7.2292557 10.872582 -2.8757148 6.6146545 2.2465336 15.183364 3.9609368 -5.2293572 1.7561734 0.1385365 4.9670696 12.023341 -18.187748 -5.3891916 14.028386 -10.284918 1.8593372 3.488337 0.47086176 -9.2654505 1.262078 -4.6035814 5.2020936 6.05847 12.382155 16.774744 -2.823179 -12.062999 4.104803 -7.685121 -6.6044855 8.635009 -0.48017472 7.3234873 9.480775 -6.6812663 6.7816577 5.0972557 9.804426 1.6273851 0.74044955 -2.3607538 -0.75514525 16.087149 4.67149 -8.4942875 -9.0852785 0.4319117 2.5228646 -5.521437 -0.41151845 9.041362 4.75521 -1.0772241 -0.7336495 3.8280406 6.7030764 3.006872 13.428949 0.19874194 -2.5538516 0.40102565 4.1040134 4.1100483 5.2227454 2.354034 1.4009914 -7.9138994 -1.0396751 5.074817 2.9116256 4.74364 -4.6826205 -0.38433382 -0.35305586 1.8268386 2.7254121 -4.415894 -0.09674321 5.4760613 -10.235585 1.8103715 -2.2983356 -4.3912 -2.1632466 10.074261 -3.3978221 -5.2058578 8.216905 -6.0906157 5.2277846 -17.691154 2.275547 -6.498534 -0.56226707 -5.7501984 4.875819 2.9837027 3.0234127 -4.446116 -4.5397263 0.12446855 0.18026447 12.055925 -2.5423372 -6.974196 -2.9117668 -0.80798024 -1.0304072 2.5232906 -2.2633264 3.629134 3.0561142 0.0063802116 -1.365104 -2.4503477 9.3521385 7.1968117 -0.20300081 -0.44735992 0.5860453 1.6772983 -3.5673754 6.1287603 -8.071359 -7.1162663 -4.2273526 2.5501165 -6.118174 -1.8927977 -4.5013676 7.0521083 -0.25619745 3.9941604 -6.5047355 6.189725 -5.0420737 -4.8499084 -1.698793 2.816617 -1.0173823 3.2664692 14.343878 -4.3365526 -6.2992606 7.0936317 -3.111801 -4.220917 -0.1163829 -6.156002 -1.6682513 8.280757 3.3537505 3.523235 -3.705347 7.203207 5.8471932 6.3154707 0.5356245 6.3008966 -1.3399655 5.409449 -4.7329316 2.6396158 2.8493915 3.6292012 6.137686	1-(9Z,12Z)-octadecadienylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as (9Z,12Z)-octadecadienyl. It is a conjugate acid of a 1-(9Z,12Z)-octadecadienylglycerone 3-phosphate(2-).
53354913	-2.1674583 3.8653386 -1.5992479 -1.3723913 -4.719724 -4.637175 -5.737586 -2.0646186 0.094669506 4.444753 9.004273 -6.763293 2.494495 13.909713 6.22563 0.6191714 8.438765 -0.46927422 -11.812077 6.7837715 -1.1907008 -5.755954 -1.565194 -3.1939673 -3.8632038 -1.1319144 -1.7228304 10.570244 -1.7749162 -3.4877877 0.9172368 -3.0045776 1.5961809 7.3453465 4.5840907 2.7083473 -1.8381208 4.7902007 0.037739977 -2.5942538 -1.0193582 3.1536033 2.5254364 -6.9259977 2.9836187 -6.917167 3.1459165 -4.636885 0.45903558 3.8353815 6.294531 -5.207701 3.81948 3.7066846 -0.14358687 5.4984336 -5.09346 0.9233051 -3.0368958 -2.5704715 -0.3205983 -2.0841238 -5.8177104 9.9991255 -0.53733677 -4.1278987 2.2256496 2.739645 1.1897709 0.8629179 0.0070988834 1.032844 -3.4717064 1.7162511 0.6580129 -2.1908488 -7.812448 11.385202 6.7522845 8.805539 -0.8792125 -3.5843124 0.25301158 4.978406 1.8259823 -3.4262605 -1.6128778 -4.928709 11.581168 -3.5323346 -1.686243 -0.8335786 0.39743218 0.7978832 0.5584417 3.9437973 2.5687594 1.2263273 -2.6301715 -1.5328096 1.5293827 -7.8440204 -7.4681 -1.9128351 4.308176 3.4746966 0.8723617 -9.625392 0.06962575 3.9674246 -4.275213 -1.3147339 -3.949297 -2.4483101 5.925671 -1.5520015 -0.19858159 -1.8337957 2.6609495 3.6559975 2.93921 0.47126487 -3.5482364 -0.2371865 7.5620294 -10.079012 5.516019 2.4165256 -4.347481 3.8913457 1.1983048 -1.1212983 -8.926511 0.9917617 9.811734 4.4690366 0.48899037 0.21489084 6.0509486 7.6012096 -4.533404 -0.7728411 -2.9966245 1.0675087 6.4068704 -7.131433 -4.9836965 1.1194867 -4.7805696 1.5240238 2.5279715 -0.9386312 -12.413625 3.972083 0.08376915 3.3139427 4.030542 3.0745602 3.066953 -6.6144223 -4.2916894 2.1741185 -2.3444746 -1.6518431 3.9096675 -1.7839038 9.845684 5.608419 -6.495872 -3.1991992 1.0058875 3.938752 3.1070676 -2.536151 1.3098805 -2.4065382 3.9546812 3.617486 -2.6897705 3.060477 0.82463646 0.026194379 -7.500847 -3.2599013 5.148932 -3.6599987 -9.750239 4.4673977 0.7069458 1.8576698 4.6071343 0.583673 2.1104717 -2.2041328 -0.6179272 0.9222686 6.998305 -3.7925386 2.5905833 1.0410966 2.6677046 -3.1811013 3.4809215 4.337324 0.70036936 0.23809144 0.28047693 -2.5420804 4.433747 3.8109143 -1.1962754 5.0916853 -0.17095706 -4.765689 4.302869 -0.8084873 -1.5901003 2.8547502 1.9505936 0.44777754 4.9216866 -5.87221 -1.9069237 1.5437255 -6.768772 -3.103417 4.142455 -0.97218364 0.90409184 -2.400354 3.7971532 7.2647867 3.2552037 -5.158951 -0.061449528 1.309986 -1.0583497 -0.5408902 -2.5373573 -5.3236895 -0.7318672 -3.0148628 -3.031529 -0.68533826 -1.9850154 -2.437779 1.4544687 -0.73865086 -2.495301 -1.2495598 0.85109013 3.5399282 2.1471589 1.0534918 -0.20843244 0.98164 1.8148632 -4.206533 1.4270198 -2.4012916 -3.9219935 -3.9382794 -6.087334 1.7886395 -5.434342 -1.0768996 0.9455871 0.664532 0.4715602 1.5836443 1.3094395 -4.036978 -0.95814157 9.021394 5.848357 -3.7565322 3.5009868 8.171949 2.723778 -3.5424027 -11.871293 -5.166702 -8.102055 6.3895946 5.4711013 -4.315948 -0.5894302 0.778722 5.598882 0.9751929 0.93095315 0.15371348 10.880768 0.10164249 0.7785231 -4.4642053 2.4606159 -2.7094076 1.3387376 7.4453473	Pterolinus I is an organic heterotricyclic compound found in Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an organic heterotricyclic compound, an aromatic ether, a cyclic ketone, a member of phenols, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
25076067	-6.5419025 16.323172 -11.295472 -18.710133 -8.56348 -35.985657 -14.019458 10.953088 -16.796278 13.971863 20.523632 -33.437622 -0.6681649 6.640495 -4.103026 -14.646339 15.977099 0.83313584 -42.074135 18.920757 -33.600555 -18.155697 -15.707188 -29.848907 -17.051785 3.1189961 14.9463625 35.112583 -21.592068 -25.830011 0.8814678 -12.340422 5.2011786 34.373035 20.142227 17.420204 -0.90016246 8.9261 -7.413099 23.870745 -10.803608 2.7675998 -2.145339 -5.3580985 -32.919243 -11.456029 16.166817 2.1121767 -6.5007906 25.56128 25.797539 7.5838127 12.2491665 14.67062 9.877113 4.0930786 5.4510274 0.71174735 -12.283431 -10.561304 6.7951355 -11.526231 16.87703 19.323051 -20.891687 10.889991 22.13588 17.25936 4.2747884 5.782343 -0.9382592 23.142286 -32.037098 -1.4873754 -7.0992503 -9.600838 -27.044954 15.756857 22.355932 39.018154 -21.161892 -21.527025 -8.98905 32.388985 13.765928 -18.646057 8.959849 8.367908 39.457523 -10.2811575 -7.1956563 -6.985511 -6.777262 21.507732 -11.361284 18.986214 4.223179 0.61103666 -15.59797 7.758743 2.2710261 -5.3711934 -28.782398 -11.124578 16.969994 -8.558472 -11.9276705 -9.254219 -5.2068033 35.54963 -29.620985 -23.853642 -29.298557 -1.6258336 23.033772 -14.937487 12.866116 16.568285 13.767596 31.30655 9.365969 -6.616319 -24.123621 -7.2853694 27.146025 -37.869457 51.667873 34.558533 0.5912368 27.081284 41.824448 -5.0813766 -37.978977 33.434616 32.916855 -6.0282845 0.7227453 -3.472102 38.385914 17.572226 -13.630804 -18.538858 8.025481 27.395826 46.180706 -33.07923 -14.0240555 31.26435 -32.48988 -2.804178 15.461799 -9.758442 -38.683838 10.107697 -2.754239 -8.804932 29.514868 12.300598 28.670403 -25.295597 -31.41465 3.4169734 -33.786263 -23.063578 8.421506 -25.559338 54.812157 25.26127 -23.944908 -15.247427 -10.844935 23.282429 22.276459 -1.6080781 -0.045194544 -21.719679 35.646107 42.531723 -35.892754 -26.206787 23.944588 -2.9820206 -19.748148 4.258908 23.906296 -2.9745514 -12.05711 13.330885 15.495066 16.10446 37.893147 19.818966 14.975204 -14.355806 -14.213902 8.600227 17.179941 4.3021636 5.1502743 0.62343585 -8.986625 -33.279594 15.105024 25.916918 -1.7706198 5.0514364 16.020609 3.6041842 18.36561 18.552156 11.7191 8.586551 6.7986593 -0.78320825 18.840816 18.53623 -16.700026 -1.4272017 0.48759037 0.66074336 15.115245 -16.367514 -22.238756 1.2556986 -40.781734 -5.520764 -2.4254346 -2.8726707 -18.981594 12.2543 0.19067283 14.251619 -14.506161 -5.6402082 7.2773705 8.387709 16.041199 -1.2992297 -0.2880805 -4.980426 11.831856 -9.156342 -10.120879 -4.87001 2.8078694 -12.736015 7.534747 -0.41301858 -19.717972 10.5928 37.55916 25.141655 3.6688418 15.79225 -21.887676 11.874444 28.060307 -25.006378 8.441898 -9.631335 -1.6396121 -18.293758 -21.956537 -1.3112491 -11.310442 -0.97694516 7.737497 16.850855 29.084488 1.2248307 -1.4270635 -13.1376915 3.7811015 27.656473 37.71618 -16.666452 -1.2082528 7.0299706 -11.851183 -12.881343 -40.472843 -11.497771 -19.900557 19.439651 31.16783 -14.825909 -1.8139464 1.3028648 28.337944 -3.2568176 30.50612 -11.863474 41.712925 -20.018354 -5.806768 -35.08967 6.0205994 5.2681346 12.95154 18.107203	Microspinosamide is a cyclodepsipeptide isolated from the marine sponge Sidonops microspinosa and has been shown to exhibit anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a cyclodepsipeptide and an organosulfonic acid.
46173528	12.259745 38.21328 15.336436 -26.8275 -3.662448 -56.195465 -4.825251 20.879221 6.502775 18.95077 22.212482 -31.485147 -16.025702 -1.6059337 -1.3187511 -14.159222 7.3238454 2.276861 -68.45424 27.984692 -37.351444 -53.54136 -26.989449 -44.853386 -26.38646 25.45684 14.026449 39.60274 -16.336498 -30.63524 7.0931053 -30.043232 -6.112749 35.939358 50.638733 17.881002 -18.835642 60.7851 -10.903988 22.338896 -35.611984 -5.445767 4.1913447 -8.399698 -36.42699 -1.0765103 -7.2847857 19.999756 -14.613753 50.271233 44.55853 3.4734452 34.1744 20.87055 37.483006 -12.470029 4.9814396 20.66254 -11.063664 -14.223605 14.522692 -46.96414 11.0527115 56.188007 5.2732725 -1.2090217 18.164864 -0.3293044 14.7959585 -17.985823 -1.0368114 6.5435133 -42.46633 21.421597 -7.120742 -3.976747 -35.105644 37.16017 5.777829 17.247402 -42.76825 -27.116943 -6.5725465 21.060854 19.18277 -17.617472 29.907015 20.804718 53.414043 -14.749047 5.0247664 14.92097 7.8197517 5.79132 -7.6778593 5.6806855 26.531952 -2.9178357 7.8188734 7.566986 38.666378 9.037529 -41.95027 -12.92879 -9.790761 15.105704 -5.658275 1.895124 9.551894 42.150173 -32.441414 14.933972 -16.907425 -0.9959644 42.194046 -14.616521 -14.577019 17.793161 41.149574 32.857452 45.57907 13.518239 -52.525307 -12.066159 26.447096 -69.76397 49.96057 55.46765 -18.895206 32.31136 33.464046 -3.8935177 -47.86503 44.252373 63.310825 -4.2422237 20.82949 1.6199511 74.234474 21.562834 -26.848318 -2.9206595 0.30567932 28.23734 70.96513 -63.716526 -19.309395 61.50067 -34.92575 7.7494807 18.14017 15.213746 -44.363605 8.296274 -5.5034266 25.082441 57.562294 53.975124 70.69226 -10.523564 -60.284355 4.318963 -36.631035 -23.316835 24.856564 -12.890821 72.00209 31.480732 -43.560318 19.999323 25.497425 46.88749 16.89313 -6.008113 -15.086252 1.2608715 71.65751 47.14837 -30.657885 -41.576447 -11.936237 4.0586157 -38.191677 10.322866 23.313286 8.396681 -6.3474874 -4.622583 30.607908 27.090883 26.826725 53.352203 0.1547414 9.126812 -3.5179613 17.186668 19.77206 19.899391 14.009927 4.443059 -25.862965 -4.398575 25.42965 40.387043 21.450874 -19.218794 8.190797 -1.6247869 9.600385 26.540249 1.8736329 -10.297005 -4.267156 -24.919518 -7.061401 9.424543 -26.76028 -9.127496 38.17353 -14.260624 -9.89295 15.368277 -18.554836 37.820766 -67.27848 -16.680634 -29.367895 16.120125 -16.618202 30.458149 3.3361652 18.063286 -9.623665 -16.256962 10.152181 -2.1170213 53.7364 -0.8885259 -39.744995 -18.915077 2.501224 -7.516986 5.2657366 -14.645173 38.03402 4.9941287 1.8122935 -14.095242 -18.865055 12.037826 31.481455 8.144854 -13.553493 17.658613 9.346954 9.482071 21.32414 -46.951187 -22.367706 -2.1093507 -6.74671 -26.864508 8.644161 -15.321086 24.307814 -8.404489 12.043154 -8.840225 42.59154 -19.890692 -5.342774 -1.6783296 4.2484665 7.393051 41.3691 50.735546 -11.79246 -31.03263 24.742804 1.1268604 -12.874889 -8.487199 -8.828188 -1.0972955 42.024193 -9.482885 -8.315773 -10.653641 33.056423 9.843157 41.88399 -12.645811 59.360718 -13.112331 9.839642 -62.02909 1.6121103 -9.304948 31.319035 30.905209	Alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(7-) is a lipid IVA oxoanion obtained by deprotonation of the phospho and carboxy groups of alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; major species at pH 7.3. It is a conjugate base of an alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA.
45266865	-5.5894732 9.937214 3.9468281 -0.927361 0.30255488 -29.555315 4.0321593 -2.6263723 18.315714 6.240504 -1.6332337 -6.5017447 -16.566317 13.130758 8.611408 -1.8582195 9.7045355 -13.710153 -37.8639 16.605206 -9.808054 -25.036541 -15.901563 -5.650152 -14.058859 4.148452 2.1102264 9.589224 3.672887 -9.732399 4.330742 -2.4550915 3.4591599 13.372796 27.424717 -0.6848348 -7.834421 15.198951 1.8097624 -0.06679579 -16.761312 6.271941 -3.624142 0.35327417 -3.9788747 -1.9021364 -1.9751126 9.241135 -0.061482154 32.53065 10.445526 -4.978479 15.810452 -0.1869252 24.71722 1.985966 -7.1462135 15.98112 -5.8982387 -1.2843966 6.495928 -10.529559 1.3637335 8.844522 -9.662697 0.19533172 6.903448 7.99747 -0.92198217 -12.529653 0.34417742 6.068704 -18.35598 7.276402 0.36197287 -10.897748 -27.285799 16.981483 0.0013755262 5.20454 -17.225182 -9.822319 -7.749321 5.435564 8.595133 -4.340777 12.595524 1.5572308 11.279474 -5.3877287 -3.6641648 -0.32060766 -1.124956 4.9266825 -3.7530212 -6.11443 12.138322 4.8670907 2.9466236 -6.842539 15.333879 -3.8556893 -19.789917 -0.13836473 16.415062 7.17725 -2.6718738 0.6167533 0.84285265 7.4676666 -12.541372 9.865906 5.7950487 -2.635144 21.87394 -15.202463 -4.60947 8.695805 15.652113 10.88591 13.306375 5.4152117 -15.054157 -6.1489806 9.71541 -30.451317 26.199385 11.221261 -21.026295 11.992652 -0.81774306 5.585091 -20.273602 25.829807 32.228027 6.9030848 7.103748 -5.9726377 22.418367 21.91001 -12.180288 -0.9856698 4.0858803 5.135611 30.860044 -9.01737 -11.980798 23.802616 -20.087322 2.2933438 12.374345 6.5218873 -14.229506 6.9767146 -0.7436373 6.700295 27.777992 13.037726 28.73979 -8.561648 -27.32656 3.4199374 -12.00478 0.19593653 7.936238 -3.1250894 41.516132 12.967858 -17.399038 -1.3715261 13.476526 18.98746 10.124722 -0.99563694 -5.1559763 0.63828576 16.66727 18.575016 -4.703027 -2.841141 -17.405787 2.8835468 -15.411321 -0.17448246 0.18899895 -7.1859426 2.757576 -10.825329 5.1526976 -1.4339788 9.390947 8.413958 4.706791 10.160589 3.3329349 8.677136 2.5960307 1.0521063 3.6898265 3.3742635 2.0698366 -1.6395829 8.509207 21.29028 7.470896 -0.24897033 -3.996463 1.7947081 -0.39898625 11.149396 3.1988478 -4.5685477 -11.605087 -6.127396 -8.455429 12.795775 -1.0154569 1.223544 4.9446445 -8.728495 -3.2341545 -2.2653205 0.05044402 13.578451 -6.0920506 -14.892547 -14.734383 4.2791066 7.590703 6.4659514 0.41485697 3.964519 4.551332 2.3545935 -4.6203666 1.6837726 15.372817 -1.5780864 -20.940166 -10.118563 -5.8688054 -1.6094856 -2.5477726 -3.018902 12.952943 4.206061 3.7542126 -10.67982 -3.4359965 -6.3973074 5.8039703 4.962071 -10.3746605 11.393976 9.745341 13.289764 0.66433614 -21.289692 -8.689001 8.157075 -12.7034645 -6.8424616 2.0471945 -2.0434778 2.5936167 -4.2401037 10.185068 7.7766776 15.58551 -2.0446815 1.7214613 -2.0333874 1.6557528 1.1189693 21.766342 18.94931 -3.1394684 -9.405546 10.38987 10.037513 -1.1051898 -4.946542 4.407345 2.5355082 13.470227 -12.924212 -9.894764 -7.4129558 18.827824 5.5009274 5.6123953 -9.9921465 25.823915 -3.9483767 4.400201 -22.619366 -3.9817493 -6.8940725 10.905 4.863222	Alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap is an amino tetrasaccharide comprising an acetylated glucosamine residue and three alpha-L-rhamnose residues, one of which is at the reducing end.
52921627	-2.5821085 5.0236664 1.7496881 -0.058983356 -0.024148464 -14.682251 1.8639295 -1.9418751 9.255484 2.7474823 -1.5464606 -3.4885507 -8.69825 8.092159 4.1715965 0.08618981 5.1141753 -6.4386277 -19.28814 7.8614254 -4.8035846 -12.539397 -7.2544312 -2.3550396 -7.179704 2.4967046 0.22466901 4.3442955 2.244897 -4.5620055 2.027314 -0.70884836 1.7195174 6.4876323 14.067026 -0.62812084 -3.7817187 6.8424726 0.43913952 -0.13067771 -8.772512 2.4615533 -1.8676149 0.103920326 -1.7473665 -0.8554435 -0.8863724 3.9841259 0.3150362 15.861786 4.634905 -2.2371945 7.5392437 -1.3761215 11.869062 1.6475813 -3.847233 7.6687512 -2.6386948 0.0065705627 2.939465 -5.207895 0.46642542 4.3428774 -4.376701 -0.25397927 2.8181996 4.691759 -1.1381264 -6.781941 0.24061558 2.8930922 -8.335058 3.7100039 0.83408964 -5.376241 -12.580715 8.472961 -0.11849143 2.4480987 -7.8455477 -4.700697 -3.409918 2.5515997 3.530964 -1.7045295 6.321135 0.07853699 4.760965 -2.782109 -1.7727536 -0.77987576 -0.7457553 1.5184057 -1.3507488 -2.656721 5.602028 2.9287148 1.8545303 -3.5408258 7.106769 -2.278291 -9.33176 0.24480006 9.153438 3.8160791 -0.81093323 1.1310112 0.2629253 2.541336 -6.148801 4.835233 3.6361456 -1.6893573 10.548268 -7.7094073 -1.953764 3.9632094 7.6919074 4.845643 6.4491444 2.3319366 -7.29984 -3.2074788 3.7105231 -14.475869 12.126605 5.1175857 -10.935948 5.5879993 -0.9003937 2.486381 -9.199408 11.527266 15.972716 3.410021 3.8614254 -2.8813148 9.982555 10.616385 -5.8253508 -0.14406736 2.2123075 1.6592579 14.322274 -2.7983313 -6.3642955 10.736824 -9.894428 1.0805097 6.4548635 2.8968167 -6.909018 3.2533906 -0.78835833 3.2164016 13.4526205 5.377012 13.1334305 -4.7371883 -12.416744 2.47186 -4.9655666 0.15374656 3.395999 -1.1769972 20.318674 6.0281305 -7.6057343 -1.0784181 6.746602 9.599939 4.2745657 -0.19774434 -2.3778524 1.0060048 6.661137 8.092423 -1.8842024 -0.3472037 -8.93804 1.0548893 -7.807122 -0.5429669 -0.2119952 -4.1437545 1.7788591 -5.383793 2.051377 -1.064663 4.4710746 4.2206306 2.2303882 4.9272285 1.9232606 4.183843 1.1183782 0.6249072 1.694578 1.1986996 1.645591 -0.25842685 4.1784554 9.908174 3.6156197 0.20923412 -2.3886936 0.8979482 0.23973253 5.275657 1.9480872 -1.72626 -5.941873 -2.7506218 -4.423822 5.9080853 0.15696383 1.2324548 1.9939995 -4.885273 -1.6224699 -2.2913525 0.7069642 6.5278893 -2.552753 -7.789578 -7.045908 1.2128668 4.286393 1.8935016 0.86337507 1.7974725 2.7170484 2.0639024 -3.0175993 0.17768128 7.603873 -0.53142875 -9.640551 -4.920924 -3.9299264 -1.5423669 -2.4206178 -0.3725505 6.6640506 2.3893323 1.8167298 -5.000387 -1.2956465 -3.894102 2.828263 2.4336057 -5.581046 6.3020635 5.491537 6.8882866 0.27375343 -10.202838 -4.4579453 4.6356864 -7.0575156 -2.3254225 0.79011726 -0.25342548 0.88083214 -1.5460835 5.267705 2.7372355 6.9098535 -0.0015653484 0.72508603 -1.269195 0.15111533 0.15135479 10.254417 9.398659 -1.0970429 -4.3655252 4.5662856 4.656451 -0.3278919 -2.9649796 1.9282964 1.1174381 6.1550756 -6.0019526 -5.213772 -4.3561397 9.171839 3.2258737 1.2791405 -4.728394 12.520117 -1.9337286 1.4217613 -10.449666 -1.3676957 -3.6773403 4.6943216 2.170817	Alpha-D-Rhap-(1->3)-alpha-D-Rhap is a glycosylrhamnose consisting of alpha-D-rhamnose having an alpha-D-rhamnosyl residue attached at the 3-position. It has a role as an epitope.
26473	0.52932346 0.97881234 0.20146197 0.024691924 -2.1878738 -0.75282747 0.6987803 1.2711533 -0.0740339 1.5272958 1.9882028 -0.8072418 0.48876214 -0.24977908 -0.17877358 -1.5189903 -0.37941095 -0.44248164 -1.9509959 0.75846624 -2.1162157 -1.2646152 -2.0741324 -0.007145785 -1.844276 0.25769714 -0.5593533 0.22145587 -0.69298536 -1.487568 -1.3645542 -0.66182315 0.53947437 1.345504 1.0068501 0.4225333 -0.32753977 0.03631225 0.7609603 0.92897266 -1.1414524 -0.5697564 -0.16594258 -0.008613341 -0.44345742 1.3233491 1.394057 -1.1884694 -2.639239 -1.8080288 2.4455552 -0.8999907 0.9123276 1.2970954 1.2344373 0.9786117 -0.35610852 -0.4757265 -1.0588006 0.16390643 1.2446108 -0.15633747 -0.20930836 0.10467484 -0.75019586 1.0419807 1.2572882 0.74357414 0.15418904 -0.65743005 0.13895313 0.12340363 -1.7245642 -0.46814448 -0.43499327 -0.75099194 -0.8115166 -0.66009945 0.91058993 0.59005713 -0.5949378 -1.5904453 -0.5817971 0.19027731 -0.51298493 -0.817706 0.7402706 1.4306732 0.55251634 0.599502 -0.06738327 0.22006728 -0.64352506 0.00411663 -1.7372175 0.65309477 2.5386322 -1.1044911 -0.06419818 -0.23601866 1.2017986 0.16958775 -1.0599717 -0.014662845 -0.35378575 -0.5849296 0.44725722 -0.22580963 0.31114295 1.158776 -1.2828488 -0.06958708 0.32452366 0.1365127 0.69670904 1.5164388 -0.2896055 -1.8266777 1.0465312 0.09658207 0.94441503 -1.2709315 -2.0816302 -0.7425758 -0.42372268 -0.68097395 1.305964 0.8190202 0.57368535 0.6634132 0.5439798 -0.22180319 -1.16616 0.22613597 1.2022961 0.21895038 2.4885688 -0.7026514 1.4259614 0.24322559 0.63332564 0.5551408 0.41057917 1.0247463 1.5153496 -0.31188738 -0.732799 1.9914328 0.72525585 -0.90994585 0.32505158 0.03090079 -1.1637218 -1.0918971 0.760473 0.4206691 1.0078958 -0.24949273 -0.1359149 0.39077654 -0.17925844 0.6897449 -1.1920369 0.7365615 0.4073031 -2.411139 1.8767334 0.7866032 -1.9520473 0.15036172 0.9184207 0.2710949 0.6362836 -0.30489448 0.5028159 -0.5548353 1.6334435 0.7297915 1.6612455 0.06026873 -0.69639844 0.5002287 -0.8921379 -0.5840668 -0.7150363 0.10916293 -0.8847718 0.8358754 1.2401615 -0.33146316 1.4524759 1.6792845 0.64405936 0.24587482 -0.9407686 0.25334325 1.4754189 -0.3589207 -0.121051125 -0.3115792 -1.5690488 -0.87199897 1.5012265 2.3348768 0.29459167 0.35210478 0.6785947 0.012636736 1.2939434 1.0941384 -0.86666894 0.90774256 0.4087443 0.41600052 1.0564723 -0.92255974 -0.6185781 0.7773237 0.9794817 1.1264657 0.6034007 -1.5766578 -0.4351562 1.3760339 -1.1392134 -1.3818547 0.75876856 -1.0580441 -0.1375204 -0.64057684 0.20907973 1.4046143 0.42301264 0.8761791 0.64734876 -0.09962852 -0.32785898 -0.4639321 0.5236527 -0.22523825 0.8678278 -1.4110649 -1.4145135 0.103898846 -0.009852298 -0.582149 0.97170645 1.0151833 -0.81801665 -0.1872567 0.54792285 -0.09760301 1.0209241 1.2534584 -0.20034981 0.56538117 0.034442175 -1.0409654 0.8795582 -0.10725395 0.3948704 0.12485736 -0.26635572 0.29134333 0.24492103 -0.83034366 0.08580865 0.5395485 1.3445028 0.11593952 0.4937075 1.0407926 1.3472749 1.0077666 1.3009315 -0.29795346 1.947686 0.20104793 -0.4620756 0.0509675 0.27757096 -1.4499135 -2.1536682 0.110226214 1.8618398 -1.3270272 -0.48808992 0.07147465 0.16807102 1.260886 2.5820823 -0.77693385 0.92540854 -0.94309944 0.65412736 -0.6122431 -0.48630974 1.3073888 1.3321211 -0.5147175	Selenate is a divalent inorganic anion obtained by removal of both protons from selenic acid. It has a role as a human metabolite. It is a selenium oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogenselenate.
134160305	-3.1120842 26.186844 15.50313 2.118299 5.5279903 -65.05743 5.540062 -0.74450576 41.53603 10.579895 -4.0507193 -16.66275 -30.003946 25.124311 16.879406 -8.679639 15.5598345 -23.766417 -79.87967 36.500843 -17.261679 -46.636257 -35.03327 -16.892738 -34.24998 9.718778 4.9559355 18.16955 5.37094 -19.214369 5.0924287 -2.5720308 11.196282 27.507225 56.643063 -1.0969763 -13.706223 32.839226 6.641809 -1.5452539 -38.826286 12.023094 -5.9923644 5.3622484 -9.091076 0.8629496 -1.9780031 17.85807 -2.1097844 65.62212 21.909246 -9.208722 29.576332 1.1400942 49.149315 2.4853885 -12.125624 26.87497 -11.32995 -4.122262 11.644584 -24.282326 -0.85839623 19.13805 -16.177315 -3.0424995 10.7792845 12.873158 -2.738886 -27.279804 3.0476923 14.939538 -26.07762 18.451721 4.520781 -17.407656 -50.917126 39.39866 -8.488511 7.9774895 -26.029875 -23.096706 -13.417753 6.7900434 14.445043 -4.1805253 30.496487 9.530159 22.796747 -14.761752 -3.5290117 -3.5284514 0.50062907 6.6017175 -3.4087417 -17.794216 28.961718 9.013408 1.440573 -11.146899 27.988276 -1.0669949 -42.570297 -0.83961535 30.095453 15.95245 2.9146929 4.151048 6.9392505 13.012456 -20.12881 20.000437 15.107706 -8.409971 47.432484 -28.26788 -16.302376 12.023183 35.615746 22.408558 32.731083 9.169412 -39.97072 -12.403425 16.850689 -66.33051 48.344303 24.02878 -39.494316 25.684694 -1.5376132 9.965586 -33.0024 46.932922 70.59877 16.909576 20.940105 -7.7531285 41.807274 42.61509 -25.25475 2.007937 12.351122 10.82448 71.77678 -20.575535 -25.86162 50.39377 -39.340137 8.680848 33.485344 12.333544 -28.742275 9.788467 -4.2671227 25.50551 55.296394 31.688503 60.2905 -13.866956 -55.886784 4.676214 -25.034134 -2.2004502 19.970646 -7.501072 91.918 23.066462 -28.106247 0.33581883 26.573711 33.761467 25.426283 -11.75297 -8.819068 5.998189 39.53778 34.184704 -7.8984323 -1.6087911 -35.06383 8.541242 -32.948715 -1.4929112 6.719203 -11.386277 12.929098 -29.115324 7.258361 -6.8662367 20.937828 17.040073 6.36275 21.57174 4.046851 25.363873 2.563527 3.0750961 6.116247 6.2981668 1.2443051 -4.5658145 17.440536 40.9674 19.003763 -5.0719404 -12.073205 -0.28493947 -4.2817955 26.28797 8.070189 -9.231388 -27.736515 -14.349483 -18.874733 27.526981 -6.2459116 1.5187982 16.748646 -23.302296 -8.432023 -7.194044 0.5100758 28.557852 -11.700605 -32.197926 -33.32782 5.003489 18.382898 10.976166 2.7226872 7.6130543 12.801561 5.6733966 -9.017858 3.558557 41.048534 -0.7897643 -43.298912 -20.348614 -12.910722 -10.339263 -3.6696901 -4.263815 29.673552 8.099103 4.057715 -26.0245 -5.616022 -6.4461064 8.453074 11.386776 -19.36674 17.50947 23.689667 31.90088 -1.74078 -49.560932 -24.976841 11.067573 -25.469425 -17.68727 9.447797 -2.075345 7.6382723 -16.16268 24.432903 12.848351 25.761066 -3.296463 1.4897746 5.4353085 3.059434 -0.93999356 49.392235 48.99411 -1.9388709 -22.805882 23.52989 20.065348 7.256886 -14.197908 3.229399 -1.3098544 30.443678 -27.524828 -19.146545 -16.959581 38.03809 11.238107 10.154517 -16.8215 56.56354 -2.383618 17.607271 -41.433 -7.7595315 -13.14995 23.405867 13.646722	Alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)]-alpha-D-Manp-(1->6)-D-Manp is a branched nonasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6), with a further D-mannopyranose residue linked alpha(1->2) to the mannose residue proximal to the reducing-end mannose.
70678821	-1.4394655 3.894399 -2.2798293 0.88151366 0.18956442 -7.3788586 -5.13264 0.10884418 0.7405809 1.9527977 1.0884819 -3.2906482 -1.5609773 8.968783 3.3441157 1.4990816 5.8178477 0.9956451 -7.501275 6.1398582 -3.8245916 -2.55006 -2.925068 -3.6302662 -1.722038 -0.06937155 -0.79052037 7.256222 -1.6167606 -2.6215558 -0.053505614 -1.1719085 2.6832752 3.0345087 5.116125 -0.14476462 1.4415572 3.3049724 -2.8509278 -0.71550953 -2.3044636 2.2409494 2.1007168 -1.5383658 0.05610022 -3.9002023 4.3174996 -1.9226567 1.441067 4.3603168 3.5923612 -2.9158576 3.8224704 -0.78541315 0.22930697 -0.51710397 -3.4622862 -0.99302936 -4.080781 -0.5297559 -1.1294072 0.07955235 -1.9847659 4.097511 -2.2496037 -0.3113078 -2.644466 3.109115 -0.9427507 -0.9494699 -1.4277016 4.1116004 -2.452938 -0.51633817 0.8161311 -2.5896206 -6.5665507 6.201649 4.6019526 6.4170117 -0.46289742 -0.44365543 -0.17270747 4.204267 -1.3106121 -2.9810286 4.1744914 -4.344881 6.575624 -4.3210893 -0.915071 -1.7526122 -1.522032 1.0367593 -1.7376754 2.29166 -2.0749145 1.3584574 -3.6851554 -1.8615776 -0.050718088 -4.749631 -6.7120013 -0.4678707 6.982512 1.44197 0.5326493 -4.6677303 -2.6651678 3.3885653 -0.81580335 -2.5396192 -0.17563808 -2.3532958 9.291819 -7.7444983 3.3382285 3.1767013 4.71614 5.037781 1.3277751 0.8292225 -3.934543 0.7129131 6.756326 -7.4318895 7.499809 3.872497 -2.85522 4.7144575 4.2768607 0.744599 -8.015665 4.001465 9.852229 2.8363643 1.1660615 -2.858212 2.430877 8.489629 -3.748942 -0.28132713 0.8887957 3.1240401 7.0833616 -1.4598696 -2.8064194 3.3650289 -6.2552967 3.4390342 4.695772 -1.0536863 -10.000944 1.1442064 -0.94243497 -1.597095 5.792676 0.43597668 3.6631684 -6.367471 -5.352235 2.0947776 -4.3593736 -2.5669138 0.14909837 -4.6558127 8.742552 4.1958895 -3.315642 -2.9963758 -1.8181773 2.0858326 4.477461 -0.172557 0.5492029 -2.095775 -0.34914726 4.498181 -2.8565054 1.192162 4.340562 -0.15778787 -4.075999 -2.1532464 4.3336573 -5.121172 -3.6671028 1.3973844 -1.1770909 1.6081384 7.121437 0.08541401 0.028935526 -0.4695681 -2.8481488 2.0418892 2.7703023 -1.2098973 0.05301434 1.9599638 5.5165915 -6.5624876 3.3011978 1.597115 2.5184295 2.5137515 0.82203877 -1.1267927 2.752569 3.749203 0.1843804 3.7718928 -0.047627345 -0.49937743 2.8573067 3.6872635 0.1802451 0.4116204 -3.7427144 -3.3459277 2.4604099 -6.937459 -1.4642545 -2.6688368 -5.079579 -3.3225796 -0.7122857 -3.1853538 1.549649 -0.9761683 2.3933988 3.0317712 2.99112 0.37232673 -1.133936 0.6733631 0.73656344 1.1280138 -1.8524055 -1.3583521 -1.0142976 -7.018685 -4.496657 -0.04806012 -0.070687965 -1.7947814 1.5778618 1.3717053 -1.7553488 -1.3038833 2.8724718 5.0466404 0.6785969 1.595052 -2.2476108 1.761095 4.0335903 -7.8028245 0.6718434 -1.334713 -2.9026365 -0.6737202 -5.3990135 -0.9055048 -7.783216 -1.111314 0.38463354 0.40103647 3.0275319 2.9618297 1.3867908 -3.791864 -1.0427369 7.6544113 7.691523 -2.8085434 2.3202932 0.81283635 -2.6281722 -3.7119324 -7.191907 -4.841496 -4.6458735 3.890503 1.6123506 -6.5209994 -0.62261057 -0.56023735 5.8389153 0.6904583 0.45802718 -1.3016937 9.125988 -2.1282332 -0.10024677 -5.267511 0.77676237 -1.6879756 2.3850937 3.848609	Fumigaclavine B is an ergot alkaloid produced by the fungus Aspergillus fumigatus that consists of ergoline substituted by two methyl groups at the 6 and 8beta positions, and by a hydroxy group at the 9beta position. It has a role as a metabolite. It is a conjugate base of a fumigaclavine B(1+). It derives from a hydride of an ergoline.
23586108	-11.439786 18.030504 -2.2980943 4.4794507 4.86895 -77.47527 3.539104 7.005118 32.747353 15.231499 13.038608 -21.141731 -29.83469 21.995388 31.075003 -21.461323 5.0117855 -22.544838 -73.88718 42.424747 -38.123405 -41.781586 -24.411884 -19.92718 -21.084381 -0.4963389 3.9223378 22.26576 -16.830948 -10.875548 -6.329649 -1.266451 4.8900485 40.810627 37.560585 13.815621 -17.090656 36.42154 0.3961688 -5.970854 -26.528084 15.396015 5.451084 13.6582155 -18.384096 -3.8673153 11.606313 2.0293941 -13.34512 64.01766 20.275715 7.314605 39.569748 19.36699 31.484804 18.442614 -28.944715 29.25003 -16.470463 -13.382308 23.91894 -20.82707 -2.1832464 14.50119 -35.89711 4.3648157 16.844812 15.6247835 9.069624 -11.992657 12.59743 -0.0073676854 -20.41571 8.488133 -6.3208914 -31.03028 -58.02987 45.366867 17.98397 30.283298 -13.22522 -27.195055 -12.927719 17.725924 12.779186 -14.234773 -3.0776515 15.852241 29.157747 -6.3265166 -1.3095179 -5.7823386 -17.234713 18.14591 -4.9189463 -11.792033 43.91589 -10.667797 -4.0191627 -0.39405447 1.4675342 0.650546 -48.295067 7.545075 26.838417 8.952967 -16.037838 -11.907447 7.933621 10.876962 -49.811028 17.793541 14.854 -10.675989 34.458942 -17.486166 -4.5685577 21.787931 20.378355 44.092514 37.14125 9.327135 -38.293625 -35.37323 33.075417 -47.039127 58.380116 11.659843 -31.680672 24.687792 7.585374 2.955048 -25.7367 51.345314 52.79343 9.6601715 30.171637 -18.85245 37.562153 38.404034 -29.842186 -6.4216237 6.905628 5.870923 74.59222 -18.389637 -29.801098 45.871758 -24.62043 -0.4663839 34.123936 -8.4718075 -1.6465917 -6.1434193 1.0128556 21.293041 51.49796 14.585465 48.73677 -6.235293 -45.403362 2.5227094 -34.34932 16.44971 14.847277 -13.742246 76.66327 15.803423 -43.63175 -12.155954 36.584465 31.298191 30.811144 -3.8658593 -10.09588 9.922939 48.478287 46.69036 -9.3337345 -7.5927854 -25.71718 29.707413 -33.546444 2.8378785 9.983724 7.283923 5.695221 -16.175848 18.529593 0.45016658 26.673527 24.485878 23.83046 28.85743 0.589454 1.7174836 25.672312 4.1149573 -0.6425727 -0.6784624 -13.659495 -29.708118 33.304962 49.37183 18.168417 10.892596 -4.087346 7.286208 6.391223 36.721363 -8.900315 -7.094802 -24.230934 -7.4369974 0.30409646 21.394018 -4.310698 -14.1753645 0.83171475 -20.374723 -21.59744 -5.773801 -19.999727 28.46214 -9.060316 -39.705074 -23.100555 25.87913 18.174948 19.022854 1.5518533 30.116322 8.425362 9.58115 -5.2929053 4.8549323 37.20013 -0.13069393 -50.693913 -20.575212 -7.763278 -9.238453 -6.292427 1.0913728 9.138689 4.9544125 25.561157 -30.69029 -16.60845 -13.74951 7.1750603 18.000933 -10.330138 16.551702 -0.95175767 18.879322 5.631352 -43.77603 -10.845333 9.997994 -12.417338 -19.23571 15.607063 1.8876352 -0.35326156 -28.272255 15.8177395 21.39621 19.877792 7.5638404 5.3242836 -5.621556 2.3275483 24.241419 52.486046 26.767788 -2.8341734 -23.388674 31.196772 6.144002 -14.194345 -11.22296 4.2847314 20.310217 48.55109 -39.790726 1.1088407 -11.93751 47.332104 12.992863 35.73075 -35.208134 56.125496 -10.598822 3.3592188 -40.7156 -11.282396 -15.834986 38.35814 13.521174	HP_dp06_0001 is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S(1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S. It is a heparin hexasaccharide, an oligosaccharide sulfate and an amino hexasaccharide.
206042	-0.8712016 6.8436303 -4.8417892 -1.6536942 -2.6307657 -2.3394666 -3.9726691 3.4810963 -1.1653703 -0.73535913 2.1460462 -6.0053773 4.329507 11.630449 2.1179886 -3.638229 5.113873 2.8719358 -9.142992 2.8836167 -2.8224573 -2.496278 1.1873581 -7.346422 -1.3357826 -1.2236946 0.19255513 6.4920187 -4.2957397 -5.328434 -3.1679568 -0.8795157 4.2957373 5.650164 2.2724628 7.632127 1.4492062 3.4493237 -1.0473735 1.0989636 0.8154409 0.06878917 1.0664397 -7.8990846 -3.764876 -0.5966035 4.8345046 -0.87615573 1.2751273 0.8757204 5.865448 -1.1665108 2.9066358 6.972946 -2.1197445 -2.395994 -1.6882216 -6.752952 -2.9209952 -0.0019888915 -1.3104686 -0.06377561 -1.163743 3.9125159 -2.3449757 2.0543258 -1.220138 5.1322384 -0.3480363 -0.93763983 3.535631 3.6779838 -4.737014 -3.9407125 -1.2937053 -3.552624 -5.4869556 7.3851037 9.697654 9.621597 2.948219 -5.3039246 3.3494093 4.7983146 -1.9750721 -0.75232553 1.065068 -1.1453187 5.7446556 -4.3852897 -3.6522357 -0.9826085 2.6922133 0.50435734 -1.5035444 3.927987 0.3772353 0.32715145 -4.4626307 0.38189906 -1.5962722 -6.7314844 -7.2763624 -3.2749884 2.6691875 1.1163483 2.7956388 -4.000019 1.190473 1.0982633 -1.627048 -3.0888193 -7.2181573 -4.53531 3.484538 -2.8380795 3.6587708 -0.33553472 0.90588665 7.6565404 4.3485947 -1.1469805 -7.1356277 -3.5197713 8.103293 -8.801255 8.082576 1.6503962 1.7089957 4.4357357 7.3028564 -3.1558573 -8.640667 -0.20091084 10.111433 2.1450267 -0.42694104 -2.4559436 6.261588 9.073516 -3.3435638 -2.0022862 -1.9195734 5.294417 8.745802 -5.632919 -2.8384295 3.4226491 -5.620313 1.4796889 5.476594 -3.32537 -18.294716 1.7259448 -1.041899 -3.4610972 5.646181 2.6529238 2.6508565 -8.370277 -2.6821303 2.9976554 -5.7333083 -2.9802923 5.5930753 -2.8655932 7.4634714 6.0931387 -2.2344642 -1.6877333 -2.1477256 0.93908525 5.5601044 -1.7303891 2.0675595 -2.8990269 5.8419404 2.128699 -1.547866 2.6027706 6.3321285 -2.6641812 -5.316982 -3.758914 4.733881 -4.100824 -9.720001 5.439244 1.2695041 -0.11180295 9.257922 4.404636 -0.25417104 -3.3487344 -4.8435216 -0.9034857 3.8627715 -2.9037924 -0.09779545 -0.983707 -1.0928737 -7.5573354 2.3088107 3.2470326 -1.1022964 2.064225 1.5986366 -5.9203033 6.947502 1.3221529 0.7749216 10.169668 5.0973525 0.31504297 7.732849 -1.9906083 -0.09248277 2.0714862 1.1671627 -2.4691699 0.8275878 -6.822187 -6.6513224 -1.2967714 -10.549724 -1.2764177 6.376438 -4.6051455 1.8914502 -5.7978597 2.4440992 8.330097 2.9484596 -4.884476 -0.5677889 -1.7058436 1.2661743 0.10196276 2.1440866 -0.8304683 2.1527092 -6.7138476 -4.7661333 -0.56835115 -0.98923683 -3.8737934 4.8008304 1.5014676 -2.8761601 2.7962766 5.553751 4.4889274 1.5071704 -0.6214359 -2.9812186 -0.78553456 6.881251 -4.8547015 -0.6624789 -8.111576 1.1122729 -5.7144876 -7.7094417 2.3061943 -8.630253 2.091328 1.2062464 -0.37529048 1.0759736 2.7021828 0.92417574 -0.52854747 3.5602834 8.510707 4.0781665 -3.273129 3.0168295 6.2424164 0.09721495 -4.5403366 -10.088455 -4.996824 -5.359797 5.221921 4.72402 -3.0826046 1.3814662 0.90824175 6.8072886 -1.0882589 1.22824 1.5285962 7.229675 -3.2813823 2.337077 -3.0826404 3.1347976 0.64842516 0.97439694 3.5810733	Orantinib is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 2-(2-carboxyethyl)-3,5-dimethylpyrrol-3-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. It has a role as a vascular endothelial growth factor receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of oxindoles, a member of pyrroles and a monocarboxylic acid. It derives from a 3-methyleneoxindole.
6417	0.39316836 -1.400966 -0.2591517 -0.09751895 -3.2120798 -0.4682516 0.7381539 0.8079478 -0.06277047 1.7884707 1.1221166 -0.15507802 0.7399702 1.1242588 0.21642494 -0.6724478 4.7312617 -0.13355312 -2.943238 0.45948178 -1.1975567 -1.6913613 0.77387035 -3.0462196 -1.9029783 -1.6276258 1.3079832 3.521556 -1.9801897 -1.0328249 -0.10417162 0.6312951 1.5758715 4.1618013 1.1261864 2.5081558 1.8078575 0.418652 -0.4846335 1.9062674 -0.4119687 1.0427186 -0.13476288 -2.1536586 -0.6938007 0.2891571 2.484584 -0.98526716 -0.35860145 1.697228 1.6108061 0.22921154 1.4437925 0.7405965 1.5046014 3.5356603 0.38361722 -0.5932161 0.4074004 -1.1534193 2.0918891 -2.3541043 1.4363889 2.9517834 -0.8484218 -0.71112514 2.028004 0.6752202 0.7606064 1.1941118 -0.15058362 1.9342793 -2.893819 1.4548306 0.38903454 -0.15882438 -2.059533 -0.22510915 1.7431583 0.62158453 -0.7495227 0.44112024 0.21176195 1.6549217 0.98624825 -1.6500278 0.3307839 1.0029694 1.6980301 -0.31031963 -0.8720061 -0.9933597 1.1518528 2.309279 0.009517655 1.7239817 1.723896 1.5138373 0.7252901 0.7663656 0.7677152 -0.100163296 0.9519434 -0.19036934 -0.8550546 -0.25640765 -2.783147 1.4891378 1.2245014 2.8023977 -1.5287936 -1.8742965 -3.0638702 -2.3005068 -1.6870795 0.11646232 0.10914126 0.8290865 0.023551937 1.4141092 -0.6879425 -0.19795315 0.989934 -1.033474 -1.2395338 -1.3216903 2.2634828 1.7457547 -0.5350658 3.303904 0.81966525 -0.90414345 -2.5105994 0.58259183 0.6878382 0.32745716 -0.5038806 2.1408217 3.1880813 0.8182705 -3.2718427 -1.2381735 -0.026561648 1.1282351 3.02275 -4.9939156 -1.8608663 1.4271703 -1.5885425 1.0471661 -0.4731758 -2.2740467 -3.0401003 2.2446477 0.05618176 0.57543933 -0.026128858 1.0852635 2.0929728 -0.7173977 -0.78870475 0.94350994 -1.3850869 -1.4639618 -1.7653157 0.39563346 3.3510268 3.3798387 -1.568116 -0.86653394 1.936931 2.4930294 0.55630195 0.56296 0.5277587 -1.5993655 3.5298057 3.6626334 -1.6207129 0.39443725 2.5728543 -2.0915704 -1.3061049 0.8182167 0.36606252 -0.5328805 -1.4848064 1.0192243 0.16071981 0.33523145 0.997756 0.57502866 1.2829642 -1.0852633 2.1304588 1.4972099 0.37194192 -1.6408451 0.5795729 0.4716421 -1.4055059 -0.16632226 0.664701 0.6888204 -2.8541367 0.36882055 -0.004723683 -0.49247554 1.262075 0.26334268 1.9397063 1.1054813 -0.27028477 0.7019464 1.7850506 1.305876 -1.4656614 0.6399857 1.9607651 1.5667952 0.65999794 -0.23078986 -1.1430248 0.6822729 -2.8709366 -1.2380564 -0.014418408 1.4059705 0.54998 -0.075785376 1.6754434 2.4255824 -0.83439547 -0.124619834 0.2723748 0.7455231 0.077896826 -0.017681967 -0.32995784 -1.4749589 0.7038928 1.8141159 0.8709747 -0.5543953 0.023861296 0.21529035 0.50397843 -0.064988665 -1.6744647 -0.28420907 1.2354167 2.993606 1.1071966 0.7458495 -1.7012768 -0.36099017 0.1567904 -0.95504266 1.0128919 0.47795781 -0.22479437 0.7510045 -1.301877 -1.584046 -0.7452981 -0.1750097 1.6117533 -0.07384174 1.3069577 -0.43400246 0.38048303 -0.67340875 1.1046754 1.7527082 1.4355328 -1.8441322 -2.4358711 0.9237415 -0.9690592 -0.14282393 -3.3360682 0.38016614 -2.4768412 0.0004118532 0.97305137 -0.7805813 -0.55861634 -0.6874765 1.9723673 1.5383759 3.4661725 -0.5046353 3.3830686 -2.0023646 -1.2473533 -3.537845 -0.14672273 2.9342406 1.480403 0.28269824	Pivalic acid is a branched, short-chain fatty acid composed of propanoic acid having two methyl substituents at the 2-position. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a short-chain fatty acid. It is a conjugate acid of a pivalate.
16402	0.32294744 1.2965021 -0.5634868 -1.0042057 3.2209787 -2.2307072 -1.9731221 2.8929245 -1.5729868 1.3355972 0.29854786 -2.7993302 -1.1707915 -1.4678521 -2.4606998 -0.013878614 -0.8321194 0.9974995 -4.011573 -0.25445855 -1.8200331 -1.449967 -1.6349779 -4.0069942 0.19176076 2.670599 -1.0851486 1.9104996 -1.3266859 -1.6238998 0.9224344 -1.1597658 0.46046138 1.8591645 1.5863444 1.0024168 -3.0590138 4.0318832 -0.48293233 2.125541 -0.5010624 -2.861264 -0.92937976 0.26328936 -3.9498951 0.03244572 -1.6932752 2.3161566 -0.0026837662 2.4923136 -0.17035596 0.7460034 1.3669969 1.4867897 0.25410563 -2.3319557 2.2296863 -0.9178726 0.13573194 -3.0870812 -1.7544332 -1.4743135 3.1432495 3.1905184 0.8879597 0.37381327 0.0805389 0.75652486 -0.2844653 0.7015784 0.0894916 0.5449817 -2.2948217 1.4358847 -1.1493573 -0.2422356 -0.42411834 2.267506 1.3118336 1.8901258 -3.0368981 -0.6223951 -0.5528515 3.376959 1.0223471 -0.39855188 1.4296006 1.5203663 4.7933044 -1.3951981 -0.309398 2.3729188 -0.2878992 0.03393258 -1.3810072 -0.83692217 -0.31285125 -0.5608313 1.9940813 3.6565454 1.6209145 2.4746537 -0.86872584 0.09696304 -1.318242 0.5238332 1.7632545 0.41862056 1.5481058 2.8527932 -2.159471 1.1939797 -2.6820967 -0.50909907 1.5116788 -1.7728398 0.32952243 0.6611781 1.6171336 2.895047 2.961628 1.5197065 -4.0334797 0.4076349 -0.03782825 -3.9732068 2.5673237 3.126876 0.6668525 2.2764466 4.306345 -2.3674703 -0.1973989 2.660918 2.3482249 -0.77207655 0.6894208 1.2219856 5.0057416 0.63039553 -1.7809806 0.37450084 0.8525151 2.1655977 3.5164964 -4.3543878 -3.3679478 5.808645 -4.9084964 1.0591308 2.413826 1.018819 -0.63852656 0.9529635 -2.7179604 2.3018594 4.2708898 3.359602 4.3590364 -0.36730504 -2.7013981 -0.04596766 -3.1236548 -2.536032 2.2249315 -0.4066778 3.0580404 2.5276785 -0.695454 1.6844404 1.2576929 1.9584641 0.28494143 -0.9066487 -0.030822963 -1.2873346 4.7242684 1.6424373 -5.1986423 -5.142149 0.8841484 0.022965718 -1.248724 -1.4167249 3.912824 2.3641722 0.511075 -0.787626 1.9062122 2.4125702 2.9132295 3.7194085 -1.0914268 -0.6983587 -1.7770501 1.5183406 -0.95949125 2.9551423 1.9789475 -0.13757531 -2.7381768 -1.863219 1.765689 1.1975491 0.85201824 -1.9792788 -0.47769022 0.709291 -0.5382357 0.117077574 -1.5280807 0.3385032 1.2803419 -2.7138963 -0.099325806 0.39784557 -2.3591678 -1.401007 1.2369186 -0.7423722 -0.5475098 0.9933926 -0.70875114 2.1831129 -6.01289 -0.9423224 -2.7455482 -0.6161543 -2.0498219 1.8453718 -0.81012505 0.9963417 -2.7094772 -0.43270802 0.00921724 1.9022446 4.241278 0.37180233 -0.06386082 0.6433985 -0.5792026 -0.37722695 1.275463 1.0419976 1.9743106 0.060243107 1.1102022 -0.54064876 -0.41613346 2.1486394 2.4422565 -0.449427 -0.728746 1.0884762 0.3799318 -1.1071551 1.4900253 -5.0144906 -1.1118066 -1.0849825 0.9929868 -1.9738798 -0.178643 -1.3767964 3.3196979 -0.8865674 1.7790018 -1.2570378 2.5695705 -0.40732926 -2.60344 0.5849674 1.2661976 -0.18454567 1.240063 3.1893082 -1.1707474 -2.3200617 1.0217891 -0.4356511 -0.8531286 -2.935835 -0.84796894 -1.8723716 3.7116652 -1.0015044 0.962754 0.77217007 1.2698051 0.6249194 3.2674646 -0.057021573 2.4161477 -0.13502562 1.2343893 -3.6216278 1.57501 0.44835418 0.33564073 2.401376	Hexane-1,6-diamine is a C6 alkane-alpha,omega-diamine. It has a role as a human xenobiotic metabolite. It derives from a hydride of a hexane.
6858240	1.6904211 10.06197 -1.8037461 -0.3987624 3.5065832 -11.505589 -9.09374 5.295877 7.003475 5.437929 6.200835 -9.241401 -4.1694756 12.130903 4.7577934 -2.4473782 2.6029594 -1.5486443 -16.815674 5.411888 -6.289854 -4.9668584 -15.618085 -2.228477 -7.3807435 1.8574306 -3.540599 4.6145415 3.3322463 -6.9266024 5.55686 0.4799353 3.908814 5.292767 12.42088 -2.2953107 1.588125 6.060368 3.1755664 -7.2872553 -7.1089206 0.55134094 -0.22049363 0.7131114 -5.9889812 -1.8680198 3.801 -0.009926327 -1.7092512 5.3362827 8.35817 -4.793111 5.475111 4.969512 5.7146244 -1.6268175 -1.9128954 -0.7893371 -4.9074297 -3.0293286 2.1091967 -4.894144 2.188975 5.757311 -4.705758 -1.8574641 1.8357869 3.5947056 -0.40478036 -0.4718168 0.11968103 -1.5359063 -4.9325814 0.2357314 -0.14201942 2.634793 -6.5715666 5.268831 3.7661216 2.6414392 -2.8457248 -4.4223084 3.1998482 6.5370903 -2.9610014 -0.76460695 7.450095 -0.36299145 4.125156 -6.5337253 -0.7969673 -3.2903125 1.3904407 -3.0755513 -5.4150486 -2.2990668 3.1758502 -2.5972364 -0.48180264 -2.4334924 2.528617 0.6833279 -9.15368 0.7407962 7.737807 1.4848735 5.114418 1.322284 0.78331196 4.975386 -4.479171 1.0049284 0.29882887 -4.0159087 11.777016 -4.1930857 -1.5641896 1.5389577 12.488913 6.847114 7.780092 -0.53166056 -12.374945 -1.2743151 8.647608 -8.967752 14.668582 3.983175 -3.7631686 6.9769974 -0.90626127 3.4948516 -8.648862 8.041094 16.030119 1.2338886 5.002021 -1.7759845 9.365504 9.965985 4.6265745 -3.3023944 7.449764 6.8175993 7.6911397 -0.48094538 -3.6811807 12.272604 -12.7084055 -1.2462428 7.1575356 0.34415117 -11.172027 -0.16076866 -0.6569046 -0.08365672 9.623906 6.290091 6.456562 -4.8392134 -4.4244356 -2.5623384 -9.978695 -1.9830704 3.1706767 -6.9290295 17.437023 4.7897577 -3.7822282 -3.219048 1.1889161 -2.9127333 8.202628 -6.1516533 1.779306 -0.6192156 3.319848 -1.0224049 3.2585504 5.125731 -4.361081 -0.080235794 -0.94897443 -3.7739174 6.7046766 -1.8537889 0.4037599 -4.535609 1.7351662 -5.314246 10.68917 -2.41606 -3.580166 0.8017702 -4.4478087 2.6837747 -2.7740846 -4.72165 2.5927753 -1.1459793 3.9151194 -2.0697527 3.6036007 8.669566 4.5275793 0.47972792 2.8268337 -6.914843 5.684393 4.0003543 2.0928688 2.571195 -0.16045642 4.8215246 -0.961374 8.423017 4.3635635 5.539186 -0.007606603 -4.614019 0.83444285 -15.9593115 -4.143761 1.7984688 -3.850344 -5.851745 -1.8972914 -6.7276187 2.9577022 -4.0139194 -1.3977746 2.7443407 1.2876395 3.6444213 -0.3745718 1.3413553 4.891928 1.3430192 -2.0814738 -2.6490455 2.2715516 -9.632111 -7.6500955 0.25799263 3.7360861 -0.79253614 3.9443595 -3.9946494 -3.718904 -4.828621 7.79808 4.338353 5.0779524 3.3474698 2.6508648 6.7517715 0.8883549 -11.879119 -5.747475 -3.3693 -4.922297 -1.8688302 -0.9817381 3.4997807 -2.6559565 -3.6918015 0.80464554 2.216305 3.0133903 2.6519513 0.87663144 2.3103101 4.3980722 0.9065157 13.622606 0.50137085 6.476155 -0.73453856 -2.6304936 3.395935 1.306973 -5.524838 -0.050211266 1.7320973 3.50344 -7.7326555 -6.2375283 -6.667129 2.1360433 -2.9665964 3.1787553 -0.8163254 8.91497 -4.34236 1.9698712 -7.5976014 -0.26134092 -1.0974638 0.483468 0.018179707	(Sp)-cAMPS is a nucleoside 3',5'-cyclic phosphorothioate having adenine as the nucleobase (the Sp-stereoisomer). It has a role as a protein kinase agonist. It is a member of purines and a nucleoside 3',5'-cyclic phosphorothioate. It derives from a 3',5'-cyclic AMP.
403923	-1.0341345 4.7095537 -5.040185 -0.8343187 -4.632467 -6.1372137 -6.4876213 0.0396235 -0.5751681 2.9310148 5.889499 -7.4359217 -0.4528377 12.451773 1.9931002 -0.27488694 7.7149754 1.2700775 -9.853341 5.221325 -3.6025155 -1.7616395 -5.4214582 -6.201909 -3.1228278 -2.2555213 0.9588537 12.927604 -3.0655212 -3.0694919 -0.13352343 -1.2734876 4.197216 6.309771 6.187214 1.9369311 1.0483404 0.35651594 -1.0567628 -3.1041374 0.8653574 4.515012 2.6776626 -3.9438274 -0.7931173 -3.6004813 6.142812 -3.2045088 1.7381245 2.692145 6.9350824 -4.0241914 3.1129322 3.4984446 -2.0577085 0.082657345 -3.5447671 -3.938305 -5.510043 -3.0487037 0.8116056 0.24644396 -3.3911822 6.753803 -3.561932 0.31731674 0.30112714 2.5188484 1.5848017 1.8307667 -0.13406152 3.7521071 -2.8238559 -1.9016402 0.34227675 -3.6617534 -6.910152 11.174264 8.092421 7.1498013 -2.1911392 -5.804909 0.21375486 5.877863 0.6186034 -3.2557728 2.5314374 -4.2312775 11.24861 -7.263152 -2.1666577 -4.108159 0.7542941 2.4784367 -2.8344486 5.4798446 0.056728043 -0.7178168 -2.8894506 -1.3208842 -1.224971 -7.825741 -9.551223 -1.2568426 7.1118927 2.5046203 -0.105518565 -6.9783993 -3.1582842 6.379081 -2.4543786 -3.4437604 -4.260736 -2.5948002 10.344206 -6.9100537 2.3179626 2.348731 6.280714 7.6567826 0.34637183 -0.82379943 -4.536951 -0.4987305 8.717931 -9.464848 10.96045 5.544329 -1.3494251 6.237982 6.015957 0.26983222 -12.624969 6.054029 12.521074 1.868297 2.7346773 0.9085068 4.6135774 10.440069 -2.518047 -2.7302666 -0.21800444 6.933874 8.841587 -4.0042834 -3.770346 6.263761 -5.109865 1.661801 3.773581 -0.5995735 -15.108455 1.7648175 0.37860078 -2.2952735 6.7973757 2.2684283 4.4047904 -8.870268 -7.811735 1.3790007 -9.192316 -4.83448 0.3064221 -8.622447 12.246912 7.1179132 -5.9943213 -4.0704384 -2.7051394 1.9721735 7.700936 -1.6502246 0.3358193 -3.358099 2.016563 6.835582 -3.0308983 4.495937 4.0454445 0.7874121 -6.225563 -2.6685057 5.587894 -5.4624834 -3.988321 3.5710742 -0.3594714 0.7715264 7.847676 1.140189 4.3310056 -2.5924966 -4.0415006 2.7100697 5.221951 -2.625194 -0.3248266 2.6324587 5.7615237 -6.968679 2.6767244 3.5671604 3.5800598 5.3214254 2.3745658 -4.6701593 3.1450508 3.570854 0.90384936 4.063202 1.7905327 0.62764055 6.9899354 3.2174244 2.2851975 -0.07700732 -4.2519507 -0.29855946 5.7385488 -9.862495 -4.783951 -3.7702074 -7.609632 -2.2069921 2.8867936 -5.2604656 -1.5458323 -1.2736299 0.57946444 4.0543175 3.2403634 -1.1912262 -1.1142323 0.891587 -0.70316213 0.2773793 -0.27948782 -3.6529238 0.12499578 -7.915268 -5.510964 -0.93880486 -3.3743372 -1.8764244 3.6456966 2.3523886 -3.939675 0.7034535 6.3070216 5.0088058 3.8339417 0.4895502 -4.2011895 2.612066 4.054056 -7.6846323 0.6491308 -4.716659 -4.166993 -3.7737684 -8.890049 2.3861704 -10.701918 0.77463853 -1.8499737 1.1602277 3.5399566 4.7790737 1.5175773 -4.8620095 -1.1566422 9.730978 9.7891 -4.7274976 1.7607911 1.871338 -2.7547286 -5.7928143 -13.337807 -3.980432 -8.435439 4.832957 3.2111645 -6.711856 -1.3880944 0.2895369 8.340989 1.4855272 1.3622267 -0.46784288 12.419639 -2.9672122 0.96667683 -7.5909 1.8149433 -0.8705143 0.6665493 6.013662	Fumitremorgin C is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi. A potent and specific inhibitor of the breast cancer resistance protein multidrug transporter. It has a role as a mycotoxin and a breast cancer resistance protein inhibitor. It is an indole alkaloid, an organic heteropentacyclic compound and an aromatic ether.
6857399	2.3177483 4.8064995 -0.97201073 -1.5925479 -3.8313403 -5.5664015 -3.2785947 2.2955139 -0.23325652 6.388288 0.76930195 -1.4348052 0.78800666 1.5738767 1.1250494 -2.3499558 1.629326 -1.5713456 -4.786228 4.0531154 -4.549119 -7.432701 -4.930876 -3.3050363 -2.8763795 0.77493095 0.91252303 4.4469595 -0.35387284 -4.228992 -2.3091755 -3.7275326 0.325326 2.9928646 4.438678 0.73308504 -1.038362 3.9654145 0.63545007 3.943234 -3.2640681 2.666985 4.688917 -0.5388184 -0.18896881 -1.5088974 0.82367665 -1.989457 -3.4155996 2.044655 7.7077 -2.3358734 4.418771 2.4045353 4.5725117 1.1309105 -0.91771144 -1.2726691 -1.9558047 0.32532418 2.7047186 -2.4044309 -2.4567213 2.667945 -2.3548458 3.7398586 1.6461354 1.7543685 1.2236836 -0.40329224 2.1045885 4.944693 -5.6410146 -2.320406 -2.556522 -2.7415454 -5.1297255 1.4735837 0.860289 3.7976274 -3.644992 -3.5646915 0.13366641 1.3525656 2.1262856 -3.3515587 0.15156852 1.277425 2.9791696 0.17767015 -0.88452005 1.351514 -0.23431844 3.3372264 -2.6105337 0.39254293 2.3738346 -2.18644 -3.7357743 -2.3772006 3.3913534 -3.299379 -4.92061 -1.9604203 0.9611512 -2.0862908 -0.362791 -4.556368 -0.7482366 2.1713839 -0.5374531 -1.4157821 -2.3237588 1.8166091 4.0572367 -0.67798805 2.9619665 -0.6955823 3.7456927 1.4566591 2.9672995 -3.7322297 -3.322011 -2.3919811 1.9112954 -4.8013315 6.242616 3.1303647 -1.3014364 1.1512663 5.0454345 1.618667 -5.9338775 3.77361 5.928806 3.1844244 1.1253549 -0.34559402 5.1596346 2.072061 0.18786389 -1.1996804 -1.7433561 2.868134 6.45076 -4.2917624 -0.20192304 2.9467359 -1.9164982 1.6865896 1.4963323 -1.1277889 -4.889114 -0.5506964 1.4817816 1.0984914 5.596854 2.5850115 1.9916115 -1.0564849 -5.1727214 1.2435094 -1.2216363 -1.938557 0.57720864 -5.26862 6.444728 2.5633783 -5.97155 0.6362437 0.10936254 1.664219 2.8376777 1.0070466 2.0126846 -1.5151998 2.5025933 3.298727 2.250555 -1.1215985 3.6864214 1.4110968 -3.4046333 -2.4412813 1.5334206 -3.4680448 -7.0718737 0.96386343 2.0389762 1.77193 5.0842156 3.140322 0.54153913 1.0774364 -3.589404 0.20934224 4.434228 0.78944945 0.6473609 0.6729475 -4.3773074 -5.115698 2.2363544 4.851934 -0.15251005 -0.54731655 3.7764978 -1.0634874 3.6917567 4.464037 -0.7628805 1.9182673 -0.29315785 -1.2551345 2.2525742 0.21134073 -4.2712917 -1.3287888 3.805577 -1.3809685 1.6944191 -0.4877752 -3.206984 3.2781954 -6.1395392 -1.9080321 -1.3636082 0.26640952 -1.3748368 0.25309518 1.8265678 4.8787756 1.1745446 -2.6430707 1.1127167 0.855742 3.6161005 -2.30314 -1.2541844 -2.1970763 0.74426067 -1.2713337 -2.089447 -0.58667046 -0.23010664 -3.670132 -0.005051434 0.9601251 -3.0183291 -2.9411442 2.460731 3.1130028 -1.0959026 1.9657475 1.5742912 2.5898407 2.8963022 -4.713147 2.3584957 -0.7262611 -1.9353538 -1.5192624 -1.9201603 -3.6657217 -3.3818743 -0.89557517 0.50742817 0.8720595 1.6032242 -0.14043146 -1.364332 2.1106951 2.1788087 3.5473251 3.111876 -3.296984 2.8338466 0.043857615 -0.32945508 -0.57588917 -3.121305 -2.1319044 -1.5691963 0.98740476 1.878911 -3.9796238 -0.7155865 -0.22306694 -0.22169073 0.71637917 3.8035066 -1.0648273 4.9360805 -0.62754023 0.020823777 -5.3367987 1.9997371 -0.8528853 1.0061678 3.6870003	4-amino-4-deoxychorismate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 4-amino-4-deoxychorismic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a chorismate(2-). It is a conjugate base of a 4-amino-4-deoxychorismate(1-).
5281460	4.250669 6.4979234 -4.568804 -0.2736513 -3.2009647 -2.3874226 -7.003511 1.3646045 1.7592487 6.7678585 1.2220175 -2.5746505 0.5460785 13.430552 1.8232653 -0.33814782 7.881607 -1.9275359 -7.4378295 5.83701 -3.8279572 -6.666413 -7.1470256 -1.3303895 -4.174441 0.9719839 1.0693567 9.175641 0.9511092 -2.3644853 1.7289459 -1.8880136 0.062029213 4.2928877 6.765765 -0.44229725 1.8390045 2.5007408 -3.1768131 -1.0615531 -2.803546 2.260928 7.8888154 -1.0021858 0.5910587 -6.186863 2.7459872 -3.7902994 -0.11208974 3.9989321 6.3223405 -3.370339 4.410354 1.1128938 2.7219863 3.2973073 -0.83008176 1.2118263 -0.45023152 1.4880213 3.131123 -3.0945368 -4.0527163 5.5009913 -0.81842107 -0.6242726 1.1322294 5.4659767 0.33528984 -1.4009876 1.3225014 1.4676243 -2.0966568 -2.9447618 3.1334367 -2.9419801 -3.9252903 7.7869577 6.487335 4.938073 -2.68194 -1.45283 3.8027158 4.5071244 1.4668996 -3.5363352 2.8467464 -4.265737 9.159255 -5.179495 -0.35321173 0.8051565 -1.0149647 1.5633178 -3.566695 1.4160287 0.93822795 1.4471523 -2.4680226 -1.5134649 1.2009777 -7.4430923 -6.8949156 0.3507555 5.257733 1.8156072 -1.8819746 -3.0923223 -0.6349629 0.030488908 -2.8017657 0.85206664 1.0875442 -0.7157965 4.6821756 -4.1772346 -0.34622464 -1.4870421 5.9934597 3.5828052 2.0890598 0.60116404 -2.258992 -3.9406538 4.8923163 -7.0998797 5.9794297 0.3898633 -2.9962287 5.7549763 3.6287584 2.637926 -8.047462 1.2511592 9.635856 2.5931625 2.8088112 2.5918615 3.8574553 8.20763 -1.7068051 -2.1291318 -1.7133253 3.8106122 3.6203494 -2.9916804 -1.9016293 3.4040208 -6.454443 0.015057627 -0.10041545 -2.28748 -8.762486 3.1378224 2.238174 -2.8321931 5.514599 3.283513 1.0250405 -4.455945 -4.588552 2.1536984 -3.9253657 -2.725195 -2.1807706 -0.8464401 5.356281 2.8287303 -3.6812541 -3.199255 -1.3074498 2.4012465 3.1800387 0.3509808 -0.4290591 -1.5089213 0.637185 5.199022 1.7395281 4.9910893 1.6453863 3.4844453 -3.9229796 -2.193386 2.2704892 -3.5394144 -5.0212865 0.73754597 2.4891882 1.5801848 3.7254152 2.8730674 0.82446355 -0.7183388 -2.3778439 0.9696985 2.3427331 -1.5851414 2.0210574 3.4772768 2.28304 -5.5708914 2.9174075 5.422362 0.92128104 1.3080093 1.3500253 -4.4412007 3.3883696 3.5504358 2.7303967 2.4167085 -0.6152066 -2.0734584 -0.66595834 3.0588713 0.09987752 -2.0247047 -0.14258823 -3.170393 1.526289 -3.9715176 -2.0495987 2.2780461 -3.3862822 -5.4049845 -0.82449466 -1.6367931 -0.04451219 -0.7942567 2.9775503 1.3355007 6.8288813 -2.862284 1.8254544 1.6845038 2.539238 0.47587988 0.07568721 -5.2520094 -3.3719304 -4.7170477 -4.6925173 -0.026110485 -0.68412256 -1.9309573 1.5495327 1.1261133 -2.019547 -5.202685 1.8033162 5.366389 -0.6449748 2.3761907 2.0155883 2.7579808 5.7661476 -4.836414 -0.053484738 -0.50548905 -4.5481944 0.6928659 -4.1681056 -2.645718 -8.001064 -2.2497144 2.0823755 -1.5224315 1.3128668 2.7819116 -1.1165513 0.38733095 -1.6242951 4.528279 1.8874004 -5.1481113 1.9562927 2.4791512 0.558124 -3.1107326 -9.553162 -2.1239069 -2.1290174 3.3270912 2.0252233 -6.755689 -6.335521 -0.55735844 4.2635427 2.5314276 -1.8139184 -1.4943312 9.002254 0.99631006 -1.7242141 -8.902842 4.2327394 -3.2465286 -1.8946533 5.5912285	Eupatolide is a germacranolide with formula C15H20O3, isolated from several Inula species. It exhibits anti-cancer properties. It has a role as an antineoplastic agent and a plant metabolite. It is a germacranolide, a homoallylic alcohol, a secondary alcohol and a gamma-lactone.
1853	-2.0281525 4.7977996 -2.5489218 -0.3879502 1.0272626 -5.416556 -4.9095063 3.0629065 -2.4676085 0.80215096 3.037613 -3.2220845 0.47570813 7.427333 3.1139684 -2.0436347 2.587288 1.1253718 -6.8345203 3.166748 -4.1548567 -0.67554414 0.46061093 -3.934273 1.0083863 -1.8478243 -0.99300665 4.5111446 -1.3680397 -2.7596078 -3.1704147 -1.4317569 3.4802804 1.6151435 0.08740948 3.5380125 2.1467228 1.9106663 -0.54599386 0.023070667 -0.21522583 2.2181132 1.7015737 -3.5481696 -1.5627598 -1.3366158 5.571578 -1.5144161 0.024713002 0.45294353 4.404538 -0.21685447 1.8364897 3.0397182 -3.3365178 -2.8672915 -2.2273116 -5.6388526 -4.716018 0.19031325 -1.5497956 3.1828735 -0.6424898 0.3330738 -2.3151972 3.1547425 -2.819235 1.4841049 -1.7471764 1.5140783 -0.3883108 2.4013994 -1.0679966 -0.26869202 -1.1432055 -1.49915 -2.0526848 5.1698728 4.2429943 6.5675545 2.095514 -3.3915582 1.726275 0.37231302 -3.6244252 -0.24269651 2.0670438 -2.100868 3.6919246 -1.1912024 -1.0039483 -4.948509 -0.20589207 1.4706018 0.41308677 1.2845248 -1.4238795 -0.3109617 -6.3763547 -0.1252264 -4.044795 -2.0823138 -4.3113337 -1.9509882 4.1603613 -0.09029789 2.2317595 -4.0057187 1.1537246 -0.08483192 -1.3342212 -4.702585 -3.827647 -1.748569 6.22139 -3.649724 4.2154856 0.38367832 1.1128277 5.347402 1.0738978 -0.83006793 -6.4379363 -1.0838416 7.3667965 -4.407048 2.600576 3.19441 1.5010254 1.1606228 5.245169 0.16182485 -6.252609 0.93365645 6.113433 2.7879999 -2.213014 -5.6515946 -1.0375056 5.517027 -1.6332568 -1.1586404 0.10793108 4.7699294 7.9787693 -2.0945778 -0.13795552 0.6093165 -4.7107635 1.1466614 7.817507 -3.337453 -12.163006 1.2898375 -1.108543 -0.80464154 3.1320982 -1.3941886 -0.061580937 -7.5030255 0.3177818 0.14321016 -4.203602 -3.269258 3.931316 -3.0623841 7.2640905 2.6806874 -2.3124304 -3.4368248 -2.0648332 -2.1172628 4.9660707 -1.8236036 3.7311003 -3.4581501 2.6512287 -1.4932225 -3.5184011 0.40983805 6.8971367 -0.8418938 -2.8843966 -0.82462716 3.7858906 -1.5576603 -6.307175 2.7359874 -2.0319219 -1.5001134 7.5009604 -1.9907573 -1.0285722 -2.9257023 -5.1857886 -0.97872853 3.9846382 -0.7022305 -2.9166484 -1.4532338 1.4111866 -8.695239 2.0244389 1.8678293 1.0376788 2.514968 1.4569261 -2.1937919 6.0751863 2.0267036 -0.1620053 6.9733715 0.881519 2.2362728 5.5309486 1.0004115 -2.2122695 2.3810112 -2.3369744 -2.7129374 0.94249177 -8.105609 -4.1135297 -4.712297 -6.0155263 -0.48963618 5.363262 -2.9815392 1.3436933 -3.5110443 0.92575794 6.082732 2.6226797 -0.42550558 -3.0151975 -0.90504104 -1.4956608 0.03075445 2.1301415 -0.7392348 1.3737961 -5.3851714 -3.1609826 -0.2826498 -0.9762324 -2.3099384 3.178655 0.29827106 -3.378757 2.5097437 2.6533167 3.794514 2.9476147 -0.8298077 -3.6889555 0.46620357 2.8611102 -4.016357 1.0224268 -5.264933 -0.625337 -2.0445578 -6.6093388 3.7526155 -5.910515 -0.45032632 -2.5632477 0.23607107 0.43338963 3.2416487 3.0714798 -1.1447717 0.6627767 6.496901 7.4904475 -2.8517945 3.4438279 4.2135158 0.13717711 -2.265035 -5.507975 -7.0215464 -4.3557158 5.2620015 2.0701466 -2.7698958 3.5198865 -0.3815953 4.036591 -0.74087304 0.6012887 1.6542947 5.8382516 -2.5116467 1.7797115 -1.748954 0.7984583 0.26180118 0.43846452 2.9320886	Phenanthridone is a member of the class of phenanthridines that is phenanthridine with an oxo substituent at position 6. A poly(ADP-ribose) polymerase (PARP) inhibitor, it has been shown to exhibit immunosuppressive activity. It has a role as a mutagen, an immunosuppressive agent and an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a lactam and a member of phenanthridines.
73416489	-2.0666552 5.4588523 -1.665764 -4.2197223 -1.4061792 -7.7396894 -6.945374 4.3162513 -4.9437747 3.5341244 6.753227 -6.819904 -0.6373882 6.597108 4.1402965 -3.9977872 2.8833582 -0.20987977 -10.039654 2.651987 -5.336219 -4.1613307 0.017610833 -5.5092473 0.5214245 -1.9129491 -0.9950359 7.76846 -1.5523477 -6.05829 -2.6495552 -3.6013865 2.5043278 1.1879983 0.35342112 5.537726 1.5834665 3.1011665 -0.04765886 2.0675 -2.6032429 1.2547103 1.4924006 -5.2721353 -1.8212925 -0.68619174 7.6642365 -2.873193 -0.8548756 3.642738 7.773509 0.68888515 3.1748953 4.0944066 -2.5335522 -1.0268388 -3.0917153 -6.09639 -4.6966887 -0.15377453 -0.909282 -1.2273258 -0.37707895 0.9898615 -2.1423936 4.2690854 1.0185152 1.3188887 -1.2225652 3.0181265 1.4259695 2.1693027 -3.3435326 0.8386442 -3.2811744 -2.698838 -4.252603 7.926014 6.1613135 7.646537 0.016654074 -4.401381 0.90828454 0.8849117 -0.8240938 -3.0133798 1.6986976 -1.9430236 7.9262795 -0.32917798 -0.99125934 -6.497086 -0.6477674 0.9153873 -0.428019 2.6345224 -0.5806921 -0.34027153 -6.609116 -0.5173242 -1.9293835 -5.173132 -6.1339436 -4.5356274 2.3642766 0.66303045 0.08262412 -2.745999 2.637105 -0.6918813 -3.3657844 -4.110096 -5.5891695 -1.2899344 6.6744995 -3.8305426 2.8544743 1.039119 1.5906262 7.2470613 2.661714 -0.4902076 -5.1661386 -2.4244156 7.2440934 -7.306532 4.5175724 6.9207783 -0.6890464 0.29703656 6.8315735 0.9954952 -8.924341 3.4224231 7.4152036 3.7216833 -3.5756342 -6.924263 2.639744 5.23315 -3.3497899 -1.5674226 -2.1866472 6.6484237 12.112369 -7.1488013 -0.123332754 2.0590322 -5.724617 -0.4290926 8.83231 -5.806981 -14.988276 2.9304304 -1.5085073 -0.91164577 4.420716 0.15055168 0.69327784 -8.079104 -2.0246787 0.2731469 -2.5465827 -5.4475894 6.4850917 -3.3301733 10.721369 5.106439 -3.6671205 -3.1634436 -0.61470836 1.1695678 6.732325 -0.5753705 2.242897 -3.1845932 6.8153796 0.38749355 -6.4408026 -1.9164928 7.7275605 -1.908161 -7.6400347 -1.72794 2.0805345 1.2619082 -9.029335 5.531576 -0.41686046 0.08286332 7.1971197 0.6301961 -0.36521965 -1.7706274 -6.5776687 -2.8830724 5.6364965 -0.0839641 -1.9770468 -0.58043563 -0.94483423 -10.072595 1.5912521 5.073282 0.66426456 -0.16176751 2.0389574 -2.9529884 6.873518 2.8773134 -1.7970529 7.1638484 1.5510846 1.3480117 4.706672 0.16759115 -2.3751414 3.8928611 -0.74959415 -2.7429326 2.1117322 -6.157052 -6.2833896 -3.037852 -8.6539 1.6789807 8.242846 -2.38209 1.1494097 -3.218834 4.129486 9.505167 2.8772733 -1.2683067 -2.0967402 -1.8358394 -2.8052456 0.14197114 0.20615135 -2.2320282 1.037237 -5.597464 -5.523336 -0.71084225 1.2000488 -2.6106482 3.4451303 1.0997782 -6.677614 2.1023521 2.359913 6.4920936 4.8700337 -1.0966856 -5.1101007 -1.2514682 5.0838075 -3.6422987 1.4670587 -7.3411207 0.3995219 -5.0710244 -3.4779642 4.0207458 -5.641435 0.60002816 -2.915056 1.3915336 1.9163138 4.4866657 3.5771194 -3.183186 2.18641 10.863861 11.495561 -2.3171709 3.810193 4.9653277 -0.13265003 -2.082257 -10.358824 -6.342773 -5.7259603 7.3080807 4.766087 -2.7443597 4.544255 -0.29912347 6.296605 0.6560298 4.038894 2.6164997 6.3889093 -4.625649 3.0668044 -5.5369315 1.7516905 1.6062231 2.2001486 4.275325	(R)-warfarin potassium is an organic potassium salt having 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin potassium, an anticoagulant drug and rodenticide). It contains a (R)-warfarin(1-). It is an enantiomer of a (S)-warfarin potassium.
121232671	5.008774 8.549127 2.8669631 -8.605021 -3.2168756 -9.451259 -4.950826 3.3698692 -9.493053 7.3532505 13.15696 -7.8218255 5.5407853 1.8172174 1.5119584 -5.818458 3.5222902 5.5620866 -13.425032 4.3434157 -5.8656244 -5.4020677 -1.9342964 -11.605876 -6.536403 6.6643567 5.754998 14.014745 -6.680882 -8.300939 -1.4441192 -7.4432116 -3.8342123 6.8413606 13.977186 8.57429 -0.5277617 8.875185 -0.4757986 8.471625 1.0627427 -8.871792 -1.116018 -1.3155001 -10.0383835 2.7399952 -0.4173104 1.6562495 -3.7825134 4.0294642 9.733983 5.8489203 6.5416756 6.58992 3.8397093 -5.189923 -0.47599792 1.3066324 0.91033614 -5.0276656 0.5340765 -8.960945 -0.06319836 11.370768 1.8300825 1.2271577 3.7765217 0.9568213 6.187148 -9.754618 5.3125353 0.8525158 -8.473461 1.4496297 -3.381755 2.2551615 -7.1842794 7.3955836 2.8166537 5.4450526 -6.566363 -1.5887414 0.6376457 11.276151 3.0187917 -2.7311106 -2.8965132 1.5358949 10.737837 -5.8835135 2.7820044 3.7623131 6.774145 -0.48141074 -2.820254 1.4095904 0.2729947 0.49687743 -0.06836732 3.597137 4.945783 1.3962445 -6.8059616 -2.813175 -6.9751916 4.653325 -2.6558075 -0.5031258 4.0838084 8.965162 -7.6440616 -1.1977262 -12.806133 -3.8659704 -0.43500534 1.6642889 -6.198876 7.121049 6.4340663 10.678386 14.6282215 -0.42456406 2.3078544 0.982846 9.262133 -20.176046 11.854901 14.995715 -4.451825 9.652051 12.391186 -6.4523873 -6.0938416 4.348734 8.657362 -5.9204984 1.8682244 0.5897764 14.865063 3.2873843 -3.5743248 0.06613718 4.2049947 7.126922 10.847891 -16.662003 -3.9109552 9.351361 -7.654291 -1.784631 -1.3338772 -1.9092591 -10.718535 2.8757727 -1.085411 0.5202047 0.9484572 9.308166 15.289679 -3.1174238 -13.341743 7.09751 -1.3430133 -7.76224 8.505578 -1.657414 5.0599737 11.119742 -5.557702 5.703432 -0.21838874 10.787889 -1.9396335 4.0756373 -2.3109617 1.2780678 15.256906 6.218053 -9.041013 -9.61193 4.306473 2.5297396 -7.710502 1.003595 7.371225 3.798826 -6.3626266 -0.6891389 4.759477 8.741737 5.1053224 13.979791 1.9927806 -4.644434 1.9318043 5.7861834 7.5979247 4.7076755 6.704257 1.3501651 -1.7072167 1.3163253 3.4618843 1.6373923 3.4097335 -5.122829 2.5734005 -4.0668607 4.5035477 -1.7046578 -3.0910993 1.315767 5.9168115 -9.00327 4.2345514 -2.4188225 -2.1349027 -6.733653 6.8567505 -2.9074633 -2.41867 9.760667 -6.21577 4.705751 -17.218206 3.9720745 -7.981531 0.58302486 -6.2237935 7.1015735 5.3341503 3.1707761 -2.8161025 -6.0975804 4.8518353 -1.3063036 9.914129 -4.4396305 -7.8032193 -6.7841883 -1.4872148 -1.1191283 1.4484972 -4.644208 1.2220578 4.7907453 -2.7514157 -0.6425658 -5.3941936 10.622463 10.197731 3.071643 -0.63615954 3.1844776 2.3859255 -5.4679985 11.372176 -2.5082808 -7.4058275 -4.7664375 5.412441 -7.1287103 -3.47138 -3.2592716 3.514971 3.6273663 8.222275 -1.8995951 10.249908 -4.1649733 -5.690564 -2.383164 1.8000025 4.376922 1.2976505 11.203965 0.33363056 2.43389 5.4542894 -5.584388 -8.810202 6.54479 -5.4134364 2.352263 10.008584 7.0941567 0.8641705 -3.107724 8.801258 6.2434144 9.430607 2.1835864 6.382091 -3.0747786 1.6816771 -3.2190857 0.99914646 2.3700352 4.5265713 2.3628578	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alaninate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine.
25202061	0.73580295 1.3347242 1.171409 -2.481143 -2.0187812 -3.269512 -0.92430043 0.7802803 -1.9992073 2.1697342 3.083837 -2.302187 0.40329832 -1.5347075 -1.5057664 -0.87965155 -0.9871665 -0.5342119 -2.0304666 1.0811503 -4.6349707 -3.4857047 -2.9048219 -3.5395827 -1.5732095 0.84332806 1.1223297 2.4187238 0.72607476 -1.9026741 -1.2500768 -3.6058145 -0.11104002 1.891559 2.1383772 0.71982515 -0.1572858 1.685847 1.4466218 3.1866255 -1.9828118 -3.1404781 0.950005 0.062296987 -1.4663148 0.41868064 0.525886 -0.8469635 -2.365371 1.2631387 4.6067877 -0.0050735325 2.3130982 1.3921585 2.2739637 1.0465685 0.70922697 -0.084151566 -1.0586956 0.40545028 0.6788359 -1.0103371 0.33432046 2.3651383 -1.3981321 2.568839 1.619783 -0.44247752 1.9871416 0.039849196 0.86360043 3.438562 -2.0555506 -1.1301441 -2.5472858 -0.23016274 -2.3084104 -0.059470277 0.15437363 2.7544417 -2.5348892 -2.1270463 -0.4846142 1.4143416 1.7102164 -2.9451597 0.4940672 2.4025989 0.690111 2.4976192 -0.30313122 1.1742884 -0.5973694 1.4196024 -2.9978867 1.112408 0.40973735 -1.0621823 -2.007541 -0.41699463 2.8250663 -0.23221618 -2.459208 -2.4465446 -1.1725186 -0.9061549 -0.7755712 -0.59208804 -0.23419353 1.7984589 -0.76227003 -2.1313841 -1.7123339 1.220609 0.8697783 -0.49170083 0.88096035 -0.2289525 2.3243396 0.6405104 2.062816 -1.7288818 -2.0422657 -1.5571938 -0.5329865 -1.9150368 2.500874 3.3186083 -0.036322504 -1.0024265 2.5475128 -1.0336411 -3.713244 2.1893945 1.6083128 0.54504776 0.5719609 -0.96743983 4.765925 -1.5359058 -0.47063938 -0.3279482 1.217307 3.5592039 3.3773062 -3.6664495 0.79312074 2.122523 -0.9674067 0.7763463 -0.9550419 1.1116868 -2.9136565 -0.44562614 2.252851 0.22745982 2.773059 1.9255345 0.49185723 0.022835344 -2.3474154 1.6238317 0.43826973 -2.9646692 -0.6912466 -4.043545 3.304062 1.3124807 -2.7299895 2.3085504 -1.4029254 1.3873502 0.6883012 -0.7672451 1.4148853 -1.5351049 3.573322 0.1582124 -0.26870424 -3.5159495 3.672465 0.77442765 -1.6481541 -0.5775423 1.7743926 -0.5625481 -4.6939783 0.82945436 2.0579934 2.1377223 3.9039783 4.767665 0.26349196 -1.155245 -3.3514943 0.49983883 1.9114772 0.15734197 1.2732548 0.20890814 -2.8751576 -0.6259959 1.62948 1.6472871 -0.5599982 -1.1244415 1.6241895 -0.09821597 1.8605068 1.8473824 -1.2650435 0.6485946 0.05058542 -0.5807196 1.9645296 -0.5546165 -2.6564147 -1.1941904 1.9952304 1.3430971 1.5047958 2.4800534 -1.283282 1.1900792 -4.3940744 0.48243928 -0.9808491 -0.69416964 -2.12249 2.4350061 0.034532055 2.5870082 -0.7181225 -1.358696 2.7379982 -0.1199047 1.790666 -0.53086 -0.30995485 0.87419546 2.0222912 0.22052935 -0.45474547 -0.95331573 -0.17897572 -1.8936497 -1.1240512 1.487489 -3.303799 0.57647943 1.9479988 1.9128318 0.16673192 1.4329542 -0.46991938 0.44149098 2.3954847 -3.3172789 2.2006779 -0.26129723 0.47212222 -1.1436294 1.2919159 -1.6031213 -0.3341681 0.9605467 1.545106 0.12860964 3.2808096 -0.79841965 -2.32797 0.7424089 1.913638 2.6953857 2.8902376 -2.1138878 0.88592553 0.7173317 -2.173599 -2.0389187 -2.7850323 -0.5421144 -2.929393 -0.10328233 1.5067253 -0.06355113 -0.81336397 -0.44701308 0.75120926 -0.51085365 4.5767713 1.664058 1.0050623 -2.021472 0.36332482 -2.1148994 0.11062224 1.1582849 2.314162 1.2290856	L-2-amino-4-chloropent-4-enoic acid zwitterion is an L-alpha-amino acid zwitterion obtained from L-2-amino-4-chloropent-4-enoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-2-amino-4-chloropent-4-enoic acid.
21634212	6.887076 5.4953814 -1.9620231 -1.5649573 -3.3315496 -4.7237477 -6.0330524 -1.839892 2.141999 6.2879677 4.8205466 -3.365137 -2.5573308 9.927389 0.023469798 2.1567466 9.841939 -1.1588198 -6.7733464 6.537249 -6.0937343 -5.516292 -7.390589 -1.570517 -7.741406 1.7968353 0.3770172 13.339816 0.61058104 -2.79722 1.9547017 2.848736 0.35517642 4.6780195 10.024829 -2.1456356 -0.8557781 3.2608418 -3.8209696 -1.1236559 -6.093303 2.3744168 8.880141 1.0440415 0.5718154 -3.397593 4.3488626 -2.597198 -2.9996488 4.428293 4.7686334 -3.8552005 3.9728403 -1.6410859 2.0253422 6.2775335 1.4003788 5.65558 -2.1509027 1.1459192 4.8653092 -5.4341683 -3.2284362 7.89089 -2.6918075 -2.660981 1.5736595 4.3350296 3.140476 -3.7830684 -4.787243 3.035 -1.5526997 -1.0970995 5.152446 -6.0169916 -2.6573942 8.87941 4.0036755 3.306318 -3.3116977 -2.8381255 -0.61251134 6.0668335 2.841692 -7.5818744 4.2499123 -3.9760659 10.5862 -5.9600554 4.8763623 -3.2068155 -3.3020873 2.2384496 -3.5510385 3.72239 -2.369436 -0.347122 -2.5903573 -1.4192015 0.76211995 -8.398624 -8.94013 0.36145157 8.063644 3.799924 -7.306525 -6.2792373 -6.6847386 7.14083 -6.278393 1.0036926 7.722859 0.89080083 6.911603 -6.0632157 -0.6851412 0.061073676 5.453254 5.269281 1.5863944 2.3167965 -3.1536381 -3.6612952 6.652826 -8.743242 8.420098 3.3741198 -4.803088 8.034134 2.4096105 1.8592774 -8.336971 2.147266 8.1407795 2.4326127 7.1695824 4.043588 4.6119256 6.964825 -4.541338 0.4497911 0.787161 4.103836 -1.1115184 -1.1231248 -4.358418 6.2877507 -3.925078 1.4827596 -2.3525448 -0.89817613 -3.6253612 1.55447 3.9797034 -2.101435 5.363469 2.5454268 4.419942 -3.402968 -7.5095024 0.8283607 -6.5790896 -3.059701 -10.322114 -4.135755 7.9084926 1.0363736 -2.2158897 -2.5200002 -2.525638 1.6186788 2.2992945 0.26412365 -2.9051976 -1.6165447 -1.4024081 6.6781297 -1.2197217 4.8989124 -1.2186584 5.7939415 -6.252981 -0.051015206 5.310159 -0.79520726 1.2957294 -1.962853 2.4139993 2.541254 6.067999 5.339114 5.5869975 -5.0192904 0.97535354 2.7459424 4.6429296 0.33264664 1.7645977 3.5832608 4.6571383 0.27499542 4.8917184 6.106303 6.2260118 6.940651 1.6174256 -0.15359527 -0.2022544 5.775013 0.81816417 -1.3660222 -3.8972766 -3.7494848 1.8915479 4.0470304 1.2388948 -5.7308865 -2.762075 0.48380363 5.108543 -6.5068264 -2.7139065 0.39017904 3.394686 -5.9096904 -3.073051 -0.89765143 -1.0298193 3.2597444 -2.05114 -2.9125528 5.865466 1.051197 1.4330002 3.4769807 2.456901 2.839956 0.33103743 -5.3043885 -5.358739 -4.394998 -4.4073734 2.3820446 -4.8801656 -0.9859446 0.65718424 4.9709187 -0.9641701 -4.9814568 2.7586668 0.52692455 -0.5431828 3.8033185 -0.24840297 7.8981876 5.482243 -4.0655155 -0.02699398 1.6798453 -5.9932775 2.006618 -4.106789 -0.56245077 -6.3189173 -4.7352047 0.42866835 -3.5352023 4.920612 0.65698355 -2.3536892 -1.1260339 -3.9865677 4.443671 7.779954 -1.9311874 -2.4363086 -4.1602817 -3.4220943 -6.29188 -7.9505124 -5.3042536 0.42202637 1.3175931 -0.55696905 -8.17417 -10.809221 -3.410409 8.686355 3.6711087 -0.059136964 -3.4506357 11.416907 -0.9822618 -2.0501165 -9.264501 1.576618 -3.7867253 1.2552141 5.2564974	17beta-hydroxy-5beta-estran-3-one is a C18 steroid with 5beta-configuration formed from nandrolone by reduction across the C4-C5 double bond. It has a role as a human metabolite. It is a 17beta-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-estrane.
135398607	0.75883025 11.48994 -1.5850464 0.17598554 -1.4826902 -7.4020133 -5.505116 4.1210966 1.2374368 1.4112637 6.45752 -7.251465 -0.62527305 8.597943 -0.5598228 -1.5574858 -1.1744884 1.8371731 -13.389948 4.3696184 -8.166686 -6.005938 -5.894933 -3.3841548 -7.199004 2.1216938 -1.0025218 3.0445268 -1.9791408 -4.983312 0.29839593 -2.3424237 1.954936 7.095094 7.369344 5.647599 -0.25697416 2.664748 -1.8909508 -1.8618562 -1.6575134 -0.4712668 -4.3453026 -5.0211873 -4.5497313 1.3929805 3.3850858 1.2949561 -1.394548 0.5896838 7.837515 -1.8626195 2.9880073 4.392122 3.28267 -2.949625 2.903104 -2.4608893 -6.2995577 -3.1055727 0.7241069 -1.6114349 2.9336984 4.643723 -1.5165298 -0.8611572 3.3562264 4.9691534 -0.5143208 -0.21313353 1.7571083 3.8303487 -7.426924 -3.5489767 -1.301688 0.30485836 -5.1209483 5.3856425 6.2483125 5.6697254 -0.9893828 -7.4715896 2.0791426 3.3173287 -1.0610392 -1.510889 6.752799 4.1025147 6.7813897 -3.7850628 -3.036959 -3.0648851 1.3761576 -1.3981054 -3.746275 7.386812 3.5828922 -2.0267472 -0.4721195 0.91899383 3.1478844 -1.5760946 -7.4921784 -3.7020202 3.4392657 -4.3635025 2.2692797 1.8586024 0.44576436 4.490218 -4.6443763 -5.584617 -4.5860066 -2.2553713 10.325385 -0.36142543 -0.51101977 -2.222579 5.4582653 4.6486845 6.3058443 -1.205328 -14.814885 -1.690711 5.9458895 -4.2985606 10.795532 5.768299 -0.28153938 6.723563 5.300169 0.8101006 -8.751111 2.745513 12.7572975 -0.59583384 4.645742 -0.7578472 9.666275 6.320744 0.79378605 -4.966017 -0.08982073 7.953876 8.304158 -3.1248355 -1.2512106 8.876098 -5.19045 0.69422555 4.6154547 3.302238 -16.5632 -2.255707 -0.5389315 -0.60842824 11.021407 5.193827 3.7524467 -6.1609616 -1.6466806 1.4611564 -9.311327 -3.3357677 4.8642855 -6.4862094 8.640649 2.5072188 -2.613677 0.052071527 -0.6212803 0.8273124 5.220675 -6.98376 0.8147211 -1.113134 7.4946623 4.4183397 5.047417 0.6232233 -1.8446332 -1.9053806 -2.978228 -2.327033 5.933782 -4.6841855 0.21706656 2.68628 5.66231 -1.3772964 7.153244 7.121063 -0.18346648 -3.1908557 -5.132253 2.67585 2.4567358 -2.0399075 -3.22764 -2.809192 -0.5005719 -4.491663 6.003852 5.562965 4.078605 4.4443474 0.61352974 -3.3589592 6.0773854 3.304502 3.5703645 4.8334727 2.9286492 5.270346 3.7792933 3.0315146 2.3202763 4.2663503 1.4842052 -0.64689636 0.33761412 -12.0639715 -2.7854288 1.1972674 -9.353527 -5.9813724 1.9435244 -5.7052336 -0.86051625 -2.7874258 -2.5951822 5.339339 -0.5121274 -1.1831566 2.7999065 -2.508143 5.7714896 -0.8890047 3.3775764 -1.6970552 4.009222 -6.305076 -2.8135796 -2.9279585 5.4606414 -1.7536733 0.8472923 0.75369 2.3734329 2.3924224 7.2521043 1.7344822 2.3241246 4.570749 -1.3583952 1.8818953 2.7324543 -8.061909 -0.0027772672 -1.6214521 0.33086196 -3.5943873 -3.675692 2.6210804 -2.7846472 0.34733257 1.2158717 -0.16778298 4.220339 -0.78419966 2.1248553 4.307675 -0.07907955 -1.3781694 8.438529 2.6062613 4.770239 -4.5859823 0.5329518 -0.98530793 0.7052669 -4.7922153 -2.7829742 2.6891716 7.529432 -5.2301626 -2.2974083 0.53651625 3.4381404 -3.172054 2.7410028 -2.0519743 8.045744 -6.286791 0.013287753 -4.7967014 -2.968607 1.3770815 1.4159471 2.9296415	7,8-dihydroneopterin 3'-phosphate(2-) is dianion of 7,8-dihydroneopterin 3'-phosphate arising from deprotonation of phosphate functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 7,8-dihydroneopterin 3'-phosphate.
446966	-0.15321809 4.216821 -1.5817466 -2.8942537 -1.0661213 -6.3513575 -5.5365825 3.602554 -2.3246775 3.4477944 4.9328613 -5.1495695 1.1938463 4.467762 3.6105306 -3.5779884 4.9404054 1.5740511 -7.2317986 1.547321 -2.2262359 -3.8355591 -2.3554475 -4.055098 0.24306256 0.013832957 -1.3739694 7.437367 -2.8353586 -7.3720427 -2.0822697 -3.2139974 1.6746129 3.4684582 0.22903638 3.692024 1.8252264 4.7734094 -0.44379905 0.29544318 -3.3762717 2.8475432 7.0138516 -5.792284 -4.0312767 -3.2705407 4.3673987 -1.7496549 -1.8369389 1.3756822 5.380979 -1.4997797 4.7168946 4.382353 -3.4011357 1.4620432 -2.7660797 -1.638179 -3.2544765 -0.39494273 2.552709 -1.7586033 -2.0413525 6.541241 -1.7930452 -0.16421197 0.3411706 0.96213156 -0.92626995 1.6280274 -1.2938546 1.1646973 -2.5143206 1.5560195 0.8924015 -1.3837695 -1.6730676 5.7584977 4.725913 6.7618337 3.8385272 -2.6054878 0.6646603 3.5664377 -1.8213043 -2.3406672 1.5126417 -2.5364854 5.9969106 -1.1694303 0.53476036 -4.2787833 -1.2313479 0.052701563 1.8436416 3.203611 -0.80544025 0.7641545 -6.7660995 -0.9802827 -3.660355 -4.521512 -4.8350306 -1.4993916 2.05628 3.8314939 0.21474005 -6.3651395 0.6290246 2.6310923 -2.8732297 -1.5383312 -3.1985505 -3.6930037 5.714193 -2.1501348 2.7371547 -0.0038356334 0.45734462 7.378267 1.1945549 0.15415666 -4.6384964 0.1428186 8.150359 -8.088544 4.0812044 4.46569 0.5366452 2.179166 3.700399 -0.7537613 -6.515057 1.6271343 7.1962733 3.4813266 -2.7773056 -2.2563188 3.6466172 5.3467126 -2.945503 0.12782097 1.3827395 2.6403217 7.2740207 -7.4004135 -4.6409936 1.8319215 -5.6538677 1.1718872 6.2371116 -5.011146 -10.876404 1.7498901 0.5677908 -0.72318166 2.0513597 2.2507803 3.0527964 -5.698807 -1.74555 0.060059633 -3.780423 -3.4000673 1.0264053 -0.79613316 11.397544 3.6824186 -5.5620284 -3.2853167 -0.11178922 0.77463174 5.033235 -0.7110619 1.3943503 -3.6769235 4.203598 1.0470043 -6.3620796 0.74507207 4.5317793 -0.9485901 -7.697934 -1.5460249 5.3475237 2.8605642 -9.28842 4.6973443 -1.7650478 1.695889 9.008888 -0.4099965 -1.3168712 -3.421128 -2.0225604 -2.0827897 6.943549 0.7774854 1.138139 -0.70107013 0.2702962 -6.6806297 1.6372824 5.356872 1.4284685 1.4066954 3.13479 -2.5182257 5.663521 3.520996 -1.2811841 7.158045 0.18710765 -3.373715 5.8363094 -1.1136761 -3.435831 1.4204843 1.7892257 -1.0166571 4.20654 -8.0000305 -5.6766205 -1.0962057 -6.825436 -0.71561736 4.6973667 -1.1231747 1.8389473 -0.128225 2.7578564 8.279436 3.0624795 -2.8743365 -1.2374173 0.33461243 0.33022392 0.9858142 -2.4740179 -4.294229 0.2714056 -3.2388802 -6.82647 2.255293 -2.7040195 -4.1298475 3.101851 1.1929969 -5.8397293 -0.08557822 4.509774 4.9312377 1.3359206 -1.7059019 -2.5305707 1.5769296 4.2104335 -2.44983 -0.7757814 -6.401916 -1.3834233 -3.181128 -4.315391 3.224641 -5.0440674 -1.4877746 -0.5137293 -0.73425484 2.1797845 1.0439298 2.5971494 -2.4699607 1.520056 10.098021 9.618515 -2.3494337 0.9466375 8.0241785 -2.8931181 -1.5891173 -9.24471 -6.431595 -3.659689 5.6768517 3.0608616 -1.9646158 0.018261984 -0.5078708 7.717675 -0.14555041 4.5698385 1.6813065 9.471638 -0.7600182 0.72025454 -5.653012 2.7066927 -0.5776251 3.573666 6.0926394	9-(2-carboxyethyl)-10-methylanthracene endoperoxide is a peroxide-bridged anthracene substituted at the bridgeheads with methyl and carboxyethyl groups. It has a role as a hapten. It is a member of anthracenes, an organic peroxide and a monocarboxylic acid.
94157	0.901858 0.5207266 -0.66582334 -1.6629463 -1.7424924 -0.7991382 -1.8888359 1.0791993 -1.1143411 1.8288276 1.5719396 -2.7044919 -1.0465285 1.8975418 -0.8445226 -0.73719615 3.4112391 -0.3925738 -0.9528854 1.1980809 -1.5011078 -0.088779874 -3.8347251 -2.1125717 -1.2278559 -0.1824084 1.0969893 4.8837814 -1.0995268 -1.6887463 0.69147307 -0.53067964 -0.21769503 1.7127274 2.2950637 -0.07433206 0.38813904 1.0584193 -0.36655694 0.79288906 -1.4807438 0.3844232 2.05965 -0.31560624 -1.3791232 -0.014150724 1.3432002 -0.96285236 0.4063338 1.5833786 1.9917337 -0.9992731 0.6672201 0.37357956 -0.10864946 1.1380956 0.047196507 0.38087937 -1.7954117 -1.1209487 1.9666705 -1.8390143 -0.47286543 3.2349563 -1.0890146 0.2685426 0.31614932 0.79306006 1.2230923 0.32635424 -0.47672164 1.1548909 -1.9357792 -0.7849502 0.6435932 -1.5901968 -1.2604921 3.6981595 1.8923147 2.1412153 -2.2764492 -1.7578505 -1.208811 3.398682 2.3734567 -2.4102528 0.9761876 -1.3878361 4.570243 -2.721109 -0.5446592 0.044940528 0.30488315 1.3537242 -2.2420707 2.7215698 -1.5895381 0.005111389 -1.0061222 -0.0016770363 0.4771689 -2.9578357 -3.3584418 -0.2559756 0.7324224 1.0285077 -1.3046336 -2.201947 -1.6180905 3.1218207 -0.41546878 -0.32162583 -1.3419284 -0.24976616 3.371175 -2.3961859 0.29545414 1.3374715 2.0884702 2.4803238 -0.53852314 0.556711 -0.6013628 0.7768227 1.778328 -3.7063215 4.246556 2.083806 0.15027873 2.7615955 2.1142008 0.3983698 -5.052836 3.7630472 3.1756551 0.40120292 1.4905115 1.5441833 3.9510074 3.1110415 -1.2101638 -0.73167753 0.09291902 2.3340642 2.0634885 -2.2440503 -2.1944919 3.9573994 -1.7473125 0.97177297 -0.35060543 -0.12334113 -3.1405935 0.3904389 -0.06616686 -1.189755 1.6002592 1.9590414 3.8001707 -1.9157284 -4.034194 0.11798547 -3.932551 -2.5941513 -1.7897513 -2.8953493 3.922818 2.8201082 -2.371299 -0.6610296 -0.8768672 1.537979 2.213655 0.6489819 -0.73517466 -0.73218066 0.26253438 4.151693 -2.5344222 -0.47895825 1.7347443 0.5251062 -2.2283843 0.4472948 2.259537 -1.2441661 -0.73988336 1.2554555 -0.7321621 1.9616557 3.0859811 1.2917795 2.2462664 -1.1703751 -0.9690693 1.0925211 1.0330378 0.40317196 1.055378 2.2165015 1.434109 -0.70492613 0.8696173 1.8516452 0.6814484 1.5249563 2.0041327 0.05978036 -0.58618265 2.584916 0.96858084 -1.1243374 -0.045174293 -0.3987878 1.8273515 0.812404 0.48773363 -2.9928558 -1.5740213 0.9335612 2.7945848 -0.65913415 -2.0120018 -1.2110713 -1.7364117 -0.5506674 -1.0379592 -0.54840356 -2.0681334 1.0394586 -0.8112209 -1.2052017 -0.55716443 -0.6264219 1.1912843 1.556829 0.6913828 -0.026274297 -0.6983092 -0.9403324 -0.7199945 -1.1232635 -2.1990788 0.17032757 -1.7034483 -0.8008534 0.3975479 1.668324 -2.396747 -0.17864268 3.496765 1.6411911 1.1015944 -0.16204704 -1.3457075 1.3395734 1.9553889 -2.0331614 0.016009279 -2.1888819 -1.4567516 -1.1471965 -2.1246839 -0.043721873 -2.181241 0.013912186 -0.6156318 -0.026284248 3.1049945 0.97764784 -0.81070524 -1.6612414 0.0041858833 2.6886442 2.6613755 -1.8709482 -2.2046938 -1.0880388 -2.67869 -2.0326555 -4.8631463 0.5224294 -1.7775155 -0.06557226 0.6905028 -2.476128 -0.8000798 -0.36680225 2.3553708 0.06528758 1.9612223 -1.0862269 3.9256291 -0.86267793 -0.5379237 -4.136346 0.54450303 -0.4521536 0.0024029016 2.6541224	1-(1-methylpyrrolidin-2-yl)acetone is a methyl ketone that is acetone in which one of the hydrogens is replaced by a 1-methylpyrrolidin-2-yl group. It is a N-alkylpyrrolidine, a methyl ketone and a tertiary amino compound.
135398563	-2.1113536 4.4513 -2.5118635 1.0882779 2.4934094 -3.7076552 -3.4163725 3.29576 1.7294385 -0.022385255 0.80111325 -4.1598706 0.89177334 6.537911 0.84352016 -0.33302683 1.6037964 1.219748 -9.807447 2.7481303 -2.4985175 -3.0394554 -2.1888547 -3.3355231 -1.3565788 -0.5283936 -1.5264566 3.2326028 -1.0460598 -2.2969441 -0.12206287 -0.6073485 3.410553 3.4441943 3.8005247 2.7887285 -0.28770894 2.147138 0.42320576 -1.4483404 1.6575545 -0.50264096 -1.8667341 -2.963151 -2.9832957 -0.8085343 2.0831487 1.3244832 1.0002105 2.140484 1.910444 -0.97730726 1.3772626 2.6719475 -0.8869308 -3.3814764 0.55592364 -4.618151 -3.4698756 -2.6472054 -3.008173 1.5363873 2.447099 1.0935334 -2.7650125 0.7644851 -1.4408758 3.7816362 -1.3923684 2.0108287 0.55778396 1.6335665 -3.6720304 -2.2702432 -1.7364415 0.48710388 -2.9076934 4.106721 4.583607 5.6681356 -0.32628804 -2.3768492 1.5662998 3.2651658 -2.1110272 0.6511504 3.0976286 0.8172645 2.8810625 -2.7510138 -2.6647453 -0.5730363 -0.6674513 0.28283367 -1.5033088 1.2330045 -0.20107754 -0.9704474 -2.3285084 0.4227618 -1.1452012 -1.2089542 -4.676904 -0.9086385 4.3793364 -1.4268665 4.5766225 -1.2013981 0.1186957 1.6223742 -1.9158084 -2.9625943 -2.5990736 -2.2019303 6.383124 -2.9610531 3.9803002 0.15214387 2.5798469 5.424841 2.9908495 -0.93762934 -7.0873055 -1.0122366 3.8322766 -2.0790892 6.1118236 1.3297471 0.26814914 4.683495 5.442156 -0.61169374 -5.391597 3.1834517 8.011569 1.0518031 0.4021719 -2.026595 4.724449 7.391838 -0.3432937 -2.971677 0.3889466 5.000004 5.458321 -0.6840832 -1.7663361 4.269267 -6.7284837 1.0929158 4.5671225 1.8666924 -10.092843 -0.7160912 -2.362717 -0.25529832 7.2963634 0.5525772 1.172733 -5.535393 -0.42545408 0.2541368 -5.112196 -3.3691838 3.7151344 -5.4484625 5.536592 2.8379061 0.11491828 -1.2722106 -1.8830506 -1.6217978 4.3694024 -3.999564 2.9846227 -1.5934585 2.157245 0.494487 0.38075614 0.1872614 2.9119494 -2.3590975 -0.05701819 -2.8564773 6.2288246 -3.0199447 -1.9844996 1.9067929 1.3931577 -1.6725061 7.734001 1.3534628 -1.4412476 -1.094124 -4.6586456 1.5800061 -0.21133101 -1.8313608 -1.7695827 -2.6445973 1.6672192 -6.960988 3.4322395 1.0805674 0.8446241 2.420674 0.8127804 -2.3171968 4.069942 1.9812557 -0.4732293 6.3481727 2.0758524 2.7186794 4.408106 2.3543096 0.412312 3.5188794 -2.7727056 -1.8692441 0.106817454 -7.7611785 -2.5168397 -0.6665683 -6.0935626 -2.7133176 1.5619222 -5.801815 2.3075855 -3.813012 -1.8365686 3.624498 -0.78914154 -0.4619593 -1.2214177 0.84081304 2.710336 -0.14783011 3.4080698 0.65106183 2.6192057 -5.008166 -2.7404482 -0.35198253 1.0207084 -1.9552692 2.8381212 0.23642302 1.318182 2.4643617 3.104325 1.4066454 0.8840781 1.8785957 -2.7412615 1.2659624 2.0435388 -7.6599236 1.6477872 -3.0935972 -0.5956652 -3.00976 -4.02774 2.5563796 -2.7407806 0.17670822 1.4407759 1.4306799 0.7727927 1.4071646 0.90168643 2.1850264 0.43844306 3.8301616 5.2431498 -1.37806 4.033395 -0.071626 -0.10231726 -2.218422 -1.4880464 -4.9607487 -2.5825403 1.9628851 2.5178425 -4.6512027 0.8844297 1.0827932 2.5246239 -3.2730224 1.0428549 -0.7305576 4.62825 -1.6502964 0.16224769 -2.2348819 0.3549616 0.85376304 -0.26281124 1.4651951	7-aminomethyl-7-deazaguanine is a pyrrolopyrimidine that is 7-deazaguanine bearing an aminomethyl substituent at the 7 position. It is a conjugate base of a 7-ammoniomethyl-7-deazaguanine.
122391272	-1.5669516 7.1823654 2.5198832 -0.47526872 1.5712366 -17.872398 0.8022732 0.39807495 9.694305 3.1450093 -1.9170351 -4.7615237 -9.120973 5.190717 2.8015113 -1.7151314 4.1887755 -6.1001163 -20.54714 9.5515375 -5.3920803 -12.09562 -9.062204 -5.840525 -7.6232576 2.868228 0.90009564 5.020775 0.5489166 -4.3931413 1.1979094 -0.591483 3.3731816 8.429401 14.746772 0.860886 -4.3983536 9.2244835 1.8596168 1.155128 -9.853808 2.445869 -2.079143 0.9825926 -3.7415726 0.26861233 -1.1939605 5.632973 -1.2783563 17.666344 5.069321 -2.153329 7.443211 0.63278556 11.758725 0.9116302 -2.4660282 6.6518803 -2.5433352 -2.8413172 2.15789 -6.1752625 1.944706 5.2833667 -5.550976 0.3156907 3.3366013 3.7912633 -1.0715499 -5.2116694 1.2797278 5.0977507 -8.279138 3.5269794 -0.5091329 -6.0098543 -13.954864 10.619062 -0.6064395 3.8992553 -7.9923525 -7.1435246 -3.9742522 3.619221 4.8271427 -2.3223677 6.436486 3.5019317 7.4735684 -3.2808511 -1.344404 -0.629919 -1.7561272 2.8027606 -2.0506794 -5.0342345 6.118984 1.8173791 0.570631 -2.0461156 7.7917094 -0.34579045 -10.692537 -0.51042783 7.5560713 3.7261226 -0.4261537 0.44974378 1.244816 4.1699314 -6.5930443 4.561252 2.7110982 -1.9587767 12.239281 -8.642017 -2.9882743 4.7525206 8.6706705 7.306807 8.462386 2.9606538 -11.076386 -3.5867457 4.066552 -17.073227 14.127236 7.2748857 -11.049968 7.040089 1.2167381 1.7416244 -8.794758 13.303594 18.857412 4.5094924 4.5454006 -1.7062073 14.244734 11.214517 -7.284505 0.13511309 3.4643126 3.8404005 19.010923 -7.9179373 -8.151938 14.758282 -11.684288 3.034303 9.094475 3.3432214 -6.163876 2.385824 -1.3552593 6.987568 16.945086 8.228449 16.321808 -4.2705398 -16.08455 0.797261 -7.0952125 -1.0807106 5.3024244 -3.069777 25.38048 6.7036653 -8.450253 -0.052918833 7.2451105 9.238407 7.0213575 -2.9089592 -2.1002555 0.30276802 11.906744 10.1669035 -4.717945 -2.7894857 -7.989081 1.2924621 -9.996358 -1.1534872 2.9034214 -1.9046557 2.9700277 -7.262951 2.6902277 -0.6928242 7.8267016 5.657271 2.3275373 5.259836 -0.6930964 6.2919474 1.8738115 2.22508 2.1601844 0.850609 -1.0346453 -1.3608474 5.3956356 12.099574 4.096743 -1.1437962 -2.4789546 1.4663794 -0.5968229 7.32591 0.9320688 -1.9944153 -6.5413985 -4.502731 -2.8479993 7.1641974 -2.8761775 -0.64337236 4.0734844 -4.9957924 -2.255916 -1.8335061 -1.038701 8.149568 -5.073122 -9.028799 -8.778346 2.2304306 3.574125 3.1079326 0.37589586 3.3496017 1.3469359 1.4685338 -2.0585194 2.3605576 10.864506 -0.088247895 -10.808864 -4.7003098 -3.0563447 -1.9599425 -1.1606377 -0.18956351 7.5279207 0.74422026 1.651397 -5.5080194 -1.9357952 -1.8601425 4.1046743 2.480715 -5.4750576 5.2893257 6.0252275 7.162002 1.144557 -14.509722 -4.8225293 2.8995256 -5.7258797 -5.379386 2.1268444 -0.6926857 2.9465399 -4.099825 7.1866465 3.3810606 7.636515 -1.5278907 -0.9255108 1.9538348 2.0871117 0.8492392 13.379984 12.728913 -1.5384982 -6.7584877 4.632119 5.1401405 0.8859809 -4.418744 1.8151554 -1.5552932 9.14556 -8.000367 -4.4470596 -3.253369 9.982015 2.7899187 4.701448 -5.3858633 14.74813 -1.6642417 3.790961 -12.819973 -1.5953199 -3.9358082 7.1323695 3.8564067	Beta-D-Glcp-(1->3)-beta-D-GlcpAOCH2CH2NH2 is a beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucosyl and beta-D-glucuronosyl residues linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.
5199636	-2.8434532 4.5792565 -0.7650914 -3.471351 0.65481365 -7.9167423 -2.539541 3.23718 -3.141455 0.65569204 2.4647777 -4.366427 1.8585255 2.1604745 2.2890692 -2.1494176 2.447494 1.4573156 -8.273625 5.5129924 -4.7717953 -4.686935 -0.9423324 -6.5691066 -0.6659203 0.13443711 1.4571054 4.647383 -3.3381972 -5.592622 -2.7725246 -3.0626004 3.056862 3.227172 0.961558 5.1386642 1.0511103 5.24117 0.21673451 5.652494 -2.649788 1.2372484 0.6662185 -1.8669412 -5.306969 -1.0469428 3.4584126 0.61198604 -1.8841133 4.534865 5.200209 2.2494562 2.4796293 4.195926 1.4681616 -1.9663739 -0.57338005 -2.3199227 -2.3296747 -1.4995711 -1.4847102 -1.0388303 2.3482862 2.2878115 -4.340203 4.0111637 -0.020670302 1.0073578 0.7107517 1.2706344 1.1962464 4.841263 -3.6309814 -0.09799621 -2.356354 -1.1304487 -4.8445168 1.9836566 2.5050068 7.107983 -1.4247357 -3.5100007 -0.5498058 3.3588839 0.41622728 -1.804453 0.55676275 0.95758176 4.0347075 -0.45674992 -0.645413 -1.1712446 -0.40917706 3.6463575 0.105483055 1.0439774 -0.2760189 -1.3042463 -7.1636934 -0.7742457 -0.9734015 -0.68920875 -5.855716 -4.5568447 1.899985 -1.7585915 -0.2953651 -3.3328466 -0.017348237 3.5600312 -1.5930971 -5.357238 -5.2143874 -0.42888677 3.4220119 -3.7493587 4.6641817 3.7544396 1.0507364 6.39771 1.8192648 -1.0073888 -5.103566 -1.2417463 6.024296 -5.7776556 6.1493325 7.1440597 0.1601373 2.798671 8.073468 0.17036298 -7.263435 4.517117 7.252158 1.5307161 -2.7765868 -4.973797 7.7072306 4.455357 -2.470302 -0.674237 0.6595056 6.2978644 10.270468 -8.252819 -1.4863728 2.0790358 -5.8010135 2.6193311 5.731692 -2.400165 -9.959947 1.312402 -1.1717975 0.14094028 6.8599095 1.0859191 5.0920415 -5.941822 -5.881843 1.3145692 -2.8893452 -5.7916975 3.0055597 -6.380794 9.456123 3.81815 -3.7394161 -1.049154 -2.3754752 1.5401349 5.202068 -0.39350194 1.84851 -2.844833 7.407812 4.184948 -6.154848 -5.8690343 8.8994 -2.899231 -5.308843 1.6328957 6.242132 1.2464974 -6.699096 2.6425052 -0.054033734 1.9307699 9.631856 2.5084753 1.4076413 -3.386242 -4.869384 0.6469606 4.761367 1.6982839 -0.18457022 -3.0522754 -3.0455832 -7.336824 2.396543 2.9205692 -1.8076875 -0.56947505 3.5756598 0.5166176 5.490089 4.428946 0.010937631 5.265293 1.3763202 -1.3450835 6.8928337 1.3410977 -6.848704 -0.14371753 1.777221 -1.8655832 0.3339858 -0.41861555 -5.739376 0.91986716 -8.787694 1.0258639 1.1575793 1.1092451 -1.2576185 -0.35164055 0.90511423 4.4579725 -2.2594326 -2.2503011 -1.02338 0.4133413 1.7280279 0.22298266 -1.6286072 0.39442623 2.763117 -2.7746487 -3.4550662 -0.5849327 1.313882 -4.948127 1.254083 -0.16426706 -4.4493494 2.8080635 5.393328 4.7283516 -0.3424652 0.61275727 -5.039013 -0.68950135 6.464954 -5.260073 1.4600791 -4.462642 0.07851249 -5.36139 -3.8706796 1.1370686 -4.2017727 -0.3146474 1.680975 1.1357263 2.6053922 -1.1567079 0.041615814 0.34315756 2.95731 8.936992 8.225422 -2.2931292 0.8282844 1.8238161 -2.7512476 -2.3956485 -5.735605 -3.5149093 -2.1320555 3.8693419 4.188299 -3.493006 3.6107008 0.2921512 5.113132 -2.0333326 7.420693 -1.0180928 5.8887396 -3.601171 0.026237935 -3.4480157 1.5129232 -0.30820456 4.5036097 3.9040003	N-malonyltryptophan is a tryptophan derivative resulting from the formal condensation of the alpha-amino group of tryptophan with malonic acid. It is a tryptophan derivative, a dicarboxylic acid and a secondary carboxamide. It derives from a malonic acid.
439186	-1.701023 6.441451 3.9790263 0.043847505 0.5437268 -17.139078 1.6246042 -0.79571545 10.517639 3.4071314 -1.2444682 -5.0824695 -8.424275 7.046605 4.1481442 -1.9141626 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.277715 1.5369998 4.501811 1.5627033 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.094048 2.302013 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.9637346 -0.88776684 17.341629 5.356454 -2.3460994 8.077423 0.19299094 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910148 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.787232 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.5320797 -12.579142 9.675127 -1.3546339 1.2413392 -5.757953 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763276 -0.43349332 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377615 -0.15808362 8.469771 3.7748294 0.0046166927 3.1426895 1.8694167 2.4217937 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907014 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105325 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555674 2.2617521 8.380505 3.1322417 -8.042366 2.7388835 -0.36048096 5.4411435 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.770262 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.531041 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.3726635 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722097 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.5551091 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020586 1.73434 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227598 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704473 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.333713 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.534826 2.6707485 0.91417634 1.9342321 2.9497917 2.7416382 -2.8670764 0.35407656 9.595621 -0.3577093 -10.9333515 -4.861166 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.7707977 2.7140553 2.797403 -6.160923 4.8424735 6.7690454 7.316734 -0.25629258 -12.374178 -6.167197 3.4098482 -6.7199664 -5.118629 2.6092381 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616864 0.8222878 1.0412396 0.07725111 0.3658433 12.836651 12.810394 -0.45374638 -5.7179894 5.6334615 5.1078897 1.3326108 -3.0994263 1.2280666 -0.58584666 8.282788 -7.378695 -5.236898 -3.9954078 10.163039 3.6362581 2.6352985 -4.35616 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.2058125	Maltose is a glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage. It has a role as a sweetening agent, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glycosylglucose and a maltooligosaccharide.
52921575	-4.6304097 15.387414 9.092575 -0.45337188 1.8820388 -41.243683 4.388609 -1.0902996 25.332287 8.367678 -1.8149521 -10.914127 -19.81152 14.671462 10.575856 -5.669624 10.758615 -17.19472 -49.421238 23.189684 -11.378208 -30.060799 -22.583073 -10.42568 -19.267496 5.194782 4.746808 11.937991 3.4573147 -11.780125 4.376661 -3.078319 6.7584596 17.892937 35.236374 -0.31888342 -10.240797 20.52196 4.9746585 -0.032501094 -23.569023 7.500227 -4.083843 2.8039935 -6.1211934 0.854983 -1.776318 14.195017 -2.1624794 42.80631 14.280294 -6.145043 20.128145 2.1492264 30.94277 0.71715826 -8.104841 19.180033 -7.5166564 -4.2806993 8.5905905 -15.359408 1.4215714 11.275152 -11.922325 -0.96834993 8.120836 8.601683 -2.4699395 -16.37947 1.8051482 9.757203 -18.792591 9.562634 1.1514769 -13.080238 -33.48325 23.65222 -2.9789004 4.42473 -17.37246 -15.036958 -10.492558 5.328893 10.453165 -3.6270864 19.31885 5.698691 15.521428 -7.592503 -1.9535135 -1.4668322 -0.79753256 5.8941774 -2.7304265 -10.714185 17.71871 6.6314507 0.02813521 -7.3967185 19.036564 -1.1483982 -28.055637 -0.8758347 19.141132 8.993188 -1.0294844 4.0750833 4.116658 8.853022 -14.390458 12.948045 9.368556 -4.95961 29.951466 -19.497734 -9.457142 9.837915 21.451385 16.165714 19.822521 6.5513573 -24.598108 -7.5804033 12.209307 -39.979733 31.750832 16.098724 -25.482533 16.390978 -0.5441902 8.298816 -23.546705 32.111004 43.974003 9.733451 11.685271 -6.715488 30.276575 27.556734 -17.118063 0.5067908 8.505397 8.267809 45.39611 -14.37155 -16.4954 32.50082 -25.776379 5.106585 19.480984 8.305716 -19.455956 7.4700766 -0.6653147 13.216077 37.273754 20.345398 39.666527 -8.878832 -36.70841 2.3979938 -17.172731 -1.3464857 12.196341 -5.241819 57.889606 14.862126 -20.738651 -0.21421129 16.237692 22.46675 16.910343 -5.86461 -6.268911 2.3778656 25.831867 24.50364 -5.8368516 -2.683888 -22.30115 4.830155 -20.36105 0.014240131 2.7162123 -7.885472 7.6248484 -17.651232 6.3874507 -2.8193297 13.589406 10.924623 4.5886083 13.941855 1.5991799 16.025356 3.144036 2.242133 4.088825 4.466149 2.214941 -2.8670986 11.253033 26.784779 11.311757 -2.3709064 -5.7926435 1.0025365 -1.0308082 16.912819 4.7045074 -4.9778357 -16.401499 -8.244054 -11.128833 16.982725 -4.6161056 0.9186134 10.45816 -13.730167 -5.025714 -3.2444603 -0.6612462 19.539364 -7.8658767 -20.383717 -20.03235 5.3688254 10.268396 8.779816 0.9403215 4.9961185 6.4127345 4.073456 -5.5086465 2.4143896 23.454563 -1.3262453 -27.950556 -12.528315 -7.6510854 -4.2451687 -1.779196 -3.9862401 17.850779 5.4126587 2.7745793 -14.895093 -4.923566 -4.093421 6.6040363 6.9099326 -13.490338 11.535597 14.563102 18.081856 -0.3759119 -30.573925 -14.30411 7.700869 -15.312573 -12.92882 5.8592396 -1.7374634 4.2027917 -9.038926 15.158816 10.274207 19.25451 -3.5307164 1.8952124 2.1757479 1.9472374 1.3361424 31.523464 30.121048 -2.4342198 -14.212939 14.936401 13.097031 2.3799055 -6.999183 3.728373 -0.28197235 20.28713 -18.25079 -12.214687 -9.088641 24.747938 7.483112 8.773081 -11.596079 35.775196 -2.4635108 9.64296 -29.29973 -4.6334667 -7.946758 16.835957 8.086729	Alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a linear pentasaccharide consisting of two galactosyl residues, an N-acetylglucosaminyl residue, a further galactosyl residue and a glucosyl residue (at the reducing end), linked in sequence as shown.
71728394	5.801491 12.767616 5.1001735 -13.256289 -1.1007193 -9.926353 -9.880284 6.2040195 -14.063031 10.827347 18.525476 -12.139442 6.7145934 -2.3147779 -0.2306321 -7.0223475 5.5209794 12.770786 -20.146238 1.2058088 -4.452052 -2.9616508 2.313131 -20.381115 -7.2234855 10.720625 2.065498 20.04238 -10.586459 -11.371434 1.5669249 -10.955948 -6.210686 8.970401 20.801748 12.453794 -4.9967017 22.032293 -1.5426831 11.680681 0.22990865 -17.499313 -3.2262127 -5.9084272 -17.781885 3.0413263 -2.6961737 6.5481405 -4.44135 11.116219 15.420324 9.62298 13.206215 10.568712 6.91771 -13.064632 -0.09411914 -0.27105677 0.118516766 -7.4005585 -1.6479859 -19.397982 -0.3389591 24.379698 8.138156 2.6451628 2.3605769 -2.2038295 10.318692 -11.218585 3.6721623 -2.6729896 -9.366176 7.512942 -4.022182 4.198631 -5.465268 15.47611 6.7155643 4.477889 -10.7846155 -0.036411103 2.8891902 17.456676 4.6200757 -0.47785455 2.4775116 3.9565942 23.218363 -15.523873 5.3247733 8.34048 14.13324 -3.8823423 -1.8470875 -2.4343271 2.1976845 0.7521105 8.1711855 9.990656 9.386389 5.303067 -10.436941 -2.3693724 -17.21301 10.185866 1.2667401 1.1971488 7.9922028 15.922811 -8.694173 5.6181664 -19.45519 -6.8392196 -0.47316545 2.876017 -11.173763 11.630712 12.724855 17.231781 25.062809 3.46124 -0.88393325 -0.23415135 13.606675 -34.031876 16.577496 24.964798 -3.5950418 18.211348 20.78817 -13.992716 -8.462525 7.752731 16.281055 -6.456932 6.651765 3.549902 24.456827 5.9645996 -10.377044 1.1184267 3.0049202 8.3384 19.411474 -30.550537 -8.172869 20.317516 -16.80089 0.3922777 1.5752655 -1.307518 -17.18031 4.8863454 -6.9366236 5.4241123 6.1043344 18.881014 29.880974 -5.2695003 -22.132772 7.8196225 -6.660173 -12.472363 16.467474 1.9425589 8.835498 19.21638 -9.456312 13.955773 6.0200863 15.431682 -2.4818447 5.288807 -3.222969 1.858423 25.186258 8.205117 -19.17865 -17.058552 1.4273386 3.910448 -9.050456 2.0505998 13.877217 6.800559 -5.3908815 -0.23808122 9.488392 14.720105 3.2527199 24.356153 -0.90250605 -2.2656326 2.9460745 6.202695 9.040375 11.288241 10.539318 5.2825103 -6.975032 1.3311589 6.0556846 3.6350038 5.9971876 -11.649738 1.5244153 -4.311373 2.8794048 -0.46203038 -9.384759 2.1230872 12.191402 -18.774534 3.6209877 -4.664005 -4.512038 -9.487018 16.52273 -7.560585 -7.401263 17.087675 -12.013744 9.828476 -34.086052 8.269442 -13.28085 -0.53456277 -10.912165 11.481939 7.653841 4.243483 -6.035981 -11.545789 4.5233274 1.6873318 22.638237 -3.2025495 -13.696403 -6.222663 -3.8154507 -3.5272534 5.4856057 -4.945972 2.8075533 8.108903 -0.1875473 -1.5028834 -7.921394 21.252659 14.928129 0.14838743 -2.8263588 2.0984697 7.278302 -9.175561 16.373615 -10.807087 -14.628978 -8.933834 6.6643786 -10.849422 -3.868164 -8.220185 9.082019 1.81438 6.6155987 -9.154392 15.862388 -6.443882 -10.009934 -5.869673 1.0974414 5.086696 -0.080172345 25.857578 -5.1378884 -3.5590043 15.468306 -8.609038 -12.222153 6.3483977 -7.256014 -0.3478145 16.066996 13.1665325 3.5608635 -8.998927 13.360857 13.370839 12.859704 4.2928295 12.123154 -2.0070696 9.377965 -8.450969 7.9729342 0.50850827 4.0044055 7.016437	1-arachidonoyl-2-oleoylglycerol is a 1,2-diglyceride where arachidonoyl and oleoyl are the two acyl groups. It derives from an arachidonic acid and an oleic acid.
766748	-1.6632824 4.864136 -3.8716412 -3.0546405 -2.860086 -2.375831 -5.026506 2.2737098 0.70272684 0.6207402 2.5622008 -5.6666627 1.2163328 7.1217732 1.9296846 -1.9569883 2.1455846 0.84560066 -8.432736 2.5674286 -3.592441 -4.158947 -0.94797236 -2.5713458 -3.7304475 -1.9845676 -1.744035 4.704668 -2.256846 -6.5349283 0.93935007 -1.3471231 0.78862435 6.003276 4.02609 4.946556 1.5927104 1.2542936 -1.9037259 0.6146342 -1.1066158 2.1761637 1.4430332 -5.6558566 -4.455591 -2.441791 4.4818482 0.61916685 -0.866958 2.1903112 6.4900465 -1.5096753 2.4842432 4.207101 -1.7360362 -0.06265554 1.042768 -2.670883 -2.2661014 -0.7991107 0.7538488 -3.5653286 -0.31049305 4.775859 -5.226752 0.10785197 2.4435287 5.080111 -1.7127911 1.8976488 -2.461168 2.6779146 -5.412295 -3.7243161 -1.5449129 0.07790583 -3.234717 4.9520583 4.9337564 8.83204 2.2776656 -0.99161774 2.0724561 5.02548 -1.4853259 -0.73895806 1.7352198 -1.4995534 5.680962 -2.6541333 -4.0154576 -3.7533393 -0.94373095 0.38879535 0.10789211 4.925329 1.0797942 2.2020457 -4.914459 -0.3973028 -3.1276672 -5.666121 -3.6030424 -1.8362122 3.770115 -0.63575417 0.786524 -3.069113 -2.8584282 3.25474 -1.1658694 -3.6586058 -4.6312866 -3.321144 4.502676 -1.0998738 2.903776 1.0229833 2.6575935 5.847832 2.3296041 -1.8807623 -6.240877 -0.38655436 6.0267153 -4.8401647 8.464878 2.7019823 2.134815 1.8496976 5.2142143 -0.36624223 -7.1749177 1.1662822 7.3477173 2.2780068 -0.7243151 -1.4100145 5.6201715 7.3314886 -2.0838323 -0.9041035 -4.394432 1.9589359 4.633349 -6.4625864 -4.1860023 1.9999726 -4.9317145 -0.0046476834 2.5677924 -1.949673 -12.246216 2.7069676 1.6663189 -4.483557 4.6699324 1.8453349 1.804759 -7.0561647 0.6710617 -0.17728576 -4.852663 -0.9743153 0.3058982 -3.962931 8.016583 2.7004864 -2.6508174 -3.493344 -0.79086643 -0.18619289 4.2420864 -1.0397649 0.28883636 -4.484201 1.9288368 2.9902692 -2.001213 0.32515624 3.3213966 -2.4109526 -2.3149176 -0.67344874 4.351516 -1.2679994 -5.8471794 7.032996 -0.44203493 0.89369595 8.1696205 1.987357 -1.3444827 -4.580235 -1.1497996 -3.4101255 3.012997 -1.3978887 0.29221052 -0.44528648 0.49102136 -3.368536 1.1065055 6.2318897 -2.855838 3.6142528 4.539562 -3.5952268 6.243717 3.4688392 1.5403503 5.273901 1.9562238 2.838241 5.7530537 1.6933825 -1.4109464 3.690795 -0.16958028 0.16474026 2.3611336 -10.018221 -5.940835 -2.046533 -7.184798 -1.1374489 3.943669 -1.5642238 1.626256 -2.205124 0.12696554 7.2323422 0.27611846 -3.804316 2.072077 0.48923856 1.4425724 0.5383584 2.966838 -2.1530955 -0.57061666 -2.2426004 -3.9706218 1.6136028 -0.102370344 -4.06059 3.4175873 2.5201218 -3.5401437 -1.8773916 5.0581865 1.6389879 1.6132491 -2.0752368 -3.3222234 2.0592632 2.9602084 -3.0100298 2.2026772 -3.562482 -1.8895332 -1.5860021 -6.3004723 4.0479317 -3.9477649 -0.3631854 0.43837923 0.7325916 1.2519132 1.5099983 3.2186675 -1.3556966 0.70613885 8.180023 7.6608796 -3.9345913 4.235022 4.2741675 -2.2807837 -3.5080788 -4.7526593 -3.1248224 -1.2062936 5.292774 3.9355767 -2.3248858 -1.8030311 0.29599106 2.969969 -1.8208278 4.5279098 1.1491946 6.3621335 -3.3487296 -1.8298838 -6.0946226 1.0170181 0.5116468 0.47872037 3.9219582	(R)-imazapyr is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid that has R configuration. It is a conjugate acid of a (R)-imazapyr(1-). It is an enantiomer of a (S)-imazapyr.
443149	0.6981859 6.1854444 -2.29004 -4.411304 -4.273308 -5.418704 -5.8784986 4.2952685 -2.1255224 4.0306935 6.695989 -9.689135 2.037864 14.097981 3.3902364 -2.7407472 9.500694 1.8995367 -13.197355 4.971526 -6.5197983 -5.024245 -0.5080657 -10.42901 -2.978032 -0.49533764 0.6647693 10.329603 -5.296724 -3.973385 -1.063672 -0.9870754 5.1910048 8.121857 2.0453503 6.253873 3.3907974 3.7369797 -0.21754992 0.7736781 -2.1925695 0.23765656 1.7129716 -6.602348 -2.3542712 0.86118877 9.876613 -4.061703 1.6260068 4.627286 6.0961456 -0.46536058 4.2932787 6.3973346 -0.9707742 2.4845135 -4.036232 -5.3527694 -5.1227183 -2.8330812 -1.3678281 -4.7270613 -0.25160503 6.6171722 -0.81789494 -1.2715025 0.6890585 2.702281 -1.5708857 4.396406 2.0641017 0.10069305 -3.7267702 -0.8845135 -2.046004 -2.5881786 -3.9282343 9.969308 10.1297865 6.607119 1.3722754 -5.2801094 2.2093978 2.6259968 -0.12795275 -0.95404565 2.6180208 1.0580071 11.392552 -5.1234136 -2.5583904 -5.50202 0.48155457 -1.2578249 0.5455789 5.7220798 1.402704 1.4171889 -4.964509 2.748724 0.1728532 -6.9414043 -9.206583 -1.5849912 2.2876682 1.2763944 0.5581481 1.0054774 0.4963845 4.169513 -4.2777967 -2.483633 -4.5897236 -5.242147 8.021076 -5.658735 2.0246844 1.4781811 4.293307 9.57417 4.696737 -1.1225315 -9.026162 -2.4638917 7.334612 -6.973723 8.864517 7.840409 -0.8387198 6.4887004 7.474334 0.07542058 -13.763232 1.3246454 15.128853 5.2657075 2.0716546 -0.64984584 8.866179 7.829446 -7.262352 -0.816419 -1.5620085 6.8233557 10.304506 -9.864468 -5.146815 4.589428 -8.209751 3.452726 7.8298955 -4.1371236 -17.038246 2.6605306 -4.7580085 0.05483856 7.729071 4.5953035 2.8955863 -7.4061146 -3.2007418 1.1339505 -8.062801 -5.6410985 3.8420856 -6.4340577 13.753965 5.9246554 -3.2349176 -2.6136453 -0.55567855 1.5989381 9.389464 -0.908824 1.9964314 -3.0339966 7.1117907 4.849604 -4.504701 2.9969873 7.3551307 -2.681428 -6.877939 -2.1040168 6.0970917 -3.2779033 -5.411976 6.1524544 -0.0014093276 2.142695 9.602864 2.5793712 0.2271862 -1.4413514 -2.9037437 1.0865922 2.1333761 -4.1606383 -1.8141747 -1.4580741 3.4366274 -9.040401 2.608798 2.9773636 -2.614238 2.9669445 1.4449931 -3.7070322 8.331987 4.5384293 0.7688766 9.570312 4.472513 3.7139897 6.815912 3.4577146 -1.9521223 4.1548705 -0.6922013 -0.95019186 2.1259227 -11.456259 -7.6920314 -1.4017125 -11.658207 -3.0510619 6.4062915 -4.5946374 2.2816756 -6.0911183 3.556934 9.088993 3.0584025 -4.325151 -1.4690058 1.7220793 0.5343343 1.4079616 2.849319 -1.1256063 1.6956943 -8.13623 -5.0799313 0.4352029 0.5280941 -1.6425911 5.2667174 2.6405466 -4.1859465 1.6989721 6.5103035 7.2160416 5.82208 1.8927537 -6.2130957 -2.4222739 5.0038023 -5.732621 0.68897474 -8.5159025 0.3390812 -4.3848243 -9.025589 5.252357 -7.9375095 1.084451 0.010381207 -0.6339282 3.2109094 4.569715 3.3698123 -1.5957106 1.537472 10.895195 12.851441 -4.466855 1.5643315 4.3970037 -0.63457686 -3.844923 -9.773459 -6.226323 -6.7112374 6.067464 5.6423593 -5.2984624 3.0431588 -1.1636937 6.209537 0.60294056 3.7238631 0.5962244 11.027186 -5.0622573 1.3325193 -7.0891056 2.3560057 2.1689563 3.461817 3.060861	SN-38 carboxylic acid is a 2-hydroxy monocarboxylic acid resulting from the hydrolysis of the delta-lactone ring of SN-38. It is a metabolite of SN-38. It has a role as a drug metabolite. It is a member of phenols, a tertiary alcohol, an organonitrogen heterocyclic compound, an organic heterotetracyclic compound, an enone, a 2-hydroxy monocarboxylic acid and a primary alcohol. It derives from a SN-38. It is a conjugate acid of a SN-38 carboxylate.
70678646	5.5889025 14.071062 6.1167774 -15.702903 6.278496 -20.621756 -3.136867 13.155183 -5.3026457 7.9498143 11.420733 -20.736385 -3.2048473 -2.9104412 -2.2884386 -8.782254 -2.5904617 7.661229 -29.292418 3.5832396 -17.21958 -16.37991 -4.6167135 -29.435213 -10.516467 19.709927 2.8656914 17.88404 -11.242245 -13.846912 2.918967 -10.539186 -0.328968 16.914112 22.18814 12.19214 -12.507812 33.497833 -5.2054305 15.906556 -12.113855 -19.145754 -3.2066202 -5.241584 -23.2782 0.28769624 -5.483828 9.941075 -2.8491313 22.113008 20.093815 6.9749217 17.067757 11.339359 19.306524 -15.833748 2.7843938 1.7025365 -1.7810309 -7.846134 -0.6402204 -26.904808 5.7255225 28.589748 10.460595 1.5036061 0.14027707 -0.9578814 4.752909 -7.707188 -1.0894933 -1.9949929 -14.400131 15.054369 -4.1706057 -0.8779889 -9.395702 15.919291 2.038939 3.704493 -18.412626 -9.543653 -1.2497499 15.15508 5.774976 -1.9603562 14.523059 8.714565 28.621078 -12.684991 5.24408 12.42342 11.025559 -1.8902187 1.1705874 -2.1166017 9.07211 0.9487018 12.194315 15.717531 16.516485 12.394928 -16.825357 -1.818012 -13.220418 10.125739 3.435864 6.0332646 9.059903 21.367327 -15.238372 13.712818 -14.144101 -3.329495 11.240138 -6.6642876 -4.8785253 9.806854 18.267841 23.009804 28.969282 9.449078 -24.384531 -2.494348 9.903548 -37.212986 21.78156 27.191418 -2.4996917 17.342533 24.07686 -11.25868 -13.049108 15.369568 24.522865 -4.573776 13.776479 3.2125697 34.76493 2.766136 -16.363113 2.2722368 3.3397489 11.794276 33.638733 -33.108646 -13.345856 30.574291 -22.936523 4.015777 13.4721775 2.1107662 -18.782131 7.229595 -11.662344 10.41696 22.019333 26.381516 38.269394 -3.7626185 -27.092262 5.769786 -17.915573 -15.736387 18.569048 1.0361885 25.457434 21.090004 -15.361793 14.744738 13.170357 25.284927 0.38538113 -0.44607836 -6.4243054 -1.6830956 34.199646 16.714018 -26.597692 -28.652246 -2.5947294 4.0229554 -14.210126 3.5647807 15.634296 7.4989653 0.12952545 -2.8630848 12.80391 18.61589 8.360152 29.800589 -5.673511 0.12968615 -2.2601056 6.204546 1.6196603 15.630941 9.524409 2.7657158 -14.997303 -3.516063 10.745594 13.326884 7.018161 -15.537335 0.52417946 2.4842658 2.1160452 6.761151 -6.619875 -3.4409244 7.116697 -18.41243 -3.4524803 2.3761654 -17.462484 -1.3089055 22.07758 -10.962924 -8.721136 8.994793 -10.260794 13.20981 -38.152836 -2.1950145 -14.402181 0.47148064 -12.089392 17.366158 -0.5048756 5.2841635 -12.500598 -7.269397 0.52304095 0.2953133 29.035381 1.1220948 -12.85125 1.6735057 -3.082975 -8.476556 6.333687 -6.8470445 14.089916 8.6683445 5.1352353 -9.292742 -8.180044 13.996493 13.485632 -1.1444373 -4.403793 8.661665 6.1285224 -1.3125571 11.033609 -23.209087 -17.208408 -6.008705 0.5440887 -13.283548 0.6257527 -9.171955 14.520658 -2.2997174 4.2287726 -12.553075 20.500023 -8.194003 -11.051928 -6.6249847 3.1853626 2.704354 9.744005 29.960125 -10.119147 -15.126064 18.540846 -5.454473 -7.2139115 -6.3618 -7.154431 -5.968643 23.931763 4.0045476 1.1272902 -3.990315 17.013021 12.261431 19.412926 2.1008563 20.65252 -1.9918284 8.635068 -22.145815 9.333946 -1.8720866 13.949877 13.092484	Ins-1-P-Cer(d18:0/26:0)(1-) is a anionic ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base or at C-2 or C-3 of the very-long-chain fatty acid. Major species at pH 7.3 It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 44:0(1-). It is a conjugate base of an Ins-1-P-Cer(d18:0/26:0).
128108	-6.293001 7.4210176 -5.016597 -2.7932062 -0.51687235 -14.94375 -15.291981 0.055340707 -2.8631153 2.4615598 14.559506 -16.916822 -0.06899808 27.4734 12.236474 0.009246899 9.161283 3.5680258 -19.898169 12.54379 -6.9471493 -4.1874137 0.1812087 -9.900757 -1.1455135 -0.025374696 -6.733308 21.614492 -3.8586352 -5.024272 4.896715 -4.139009 11.003958 9.811448 2.564379 6.910001 1.8196532 3.5335395 0.70464414 -5.557377 -2.4129214 6.960678 0.7722934 -12.03444 5.9658847 -12.996396 16.883339 -13.554483 4.9715414 6.538862 10.535607 -6.332784 8.684464 7.3090434 -2.4841628 3.2741756 -10.69519 -7.0478806 -9.755927 -4.308514 -5.107685 -2.1298878 -9.400699 7.5029354 0.0046044663 -6.040584 0.71842927 2.587348 -2.257118 7.9866843 2.428308 0.025509719 0.8474246 0.47767484 -1.6117954 -5.1236396 -14.306372 21.34073 17.706326 15.73785 1.311499 -8.48237 0.91209775 1.6988567 1.5823238 -3.724585 -2.6372898 -11.819339 23.201529 -9.4294615 -5.725403 -12.567799 0.3497572 -1.2412882 3.229692 7.495329 0.6894935 2.1771924 -6.5669985 -0.68098664 -3.0543153 -17.119265 -13.7966 -4.8521724 9.044774 6.11686 0.7238994 -14.5662155 3.7138448 5.990877 -6.658034 -5.439074 -8.175575 -4.7560215 18.976852 -7.4077415 4.5613565 0.90813166 7.389636 10.77404 6.8718667 -0.7615681 -7.9199157 1.3746339 19.351109 -18.272593 15.727135 10.579012 -8.269314 6.417087 6.9064083 2.602434 -19.310928 3.805567 19.951025 10.660107 -0.6930414 -4.871258 2.9901242 15.766508 -7.0692167 -2.1952834 -3.9295673 7.4808135 16.195923 -11.416117 -5.7094955 3.3213685 -13.107908 4.2111797 14.969981 -7.543989 -27.381145 5.4274793 -5.5843153 2.478038 9.577832 -1.1125269 2.2558165 -15.712401 -7.299133 0.46234062 -8.7616 -6.136459 14.22256 -8.65208 19.032448 11.906624 -5.5731134 -8.693527 0.24288653 1.6551194 11.990275 -4.843684 5.1612425 -5.3000455 4.1875725 4.99414 -9.1001625 4.7454934 10.2237425 -0.25439596 -11.570243 -8.4826 9.436736 -5.6589284 -13.106191 7.467861 -1.5532485 3.492343 9.5090475 -6.395959 2.5990262 -2.1062512 -10.32919 -2.3256464 5.8500857 -7.3814473 -0.4592021 -0.44243756 9.98697 -15.294899 5.8925033 5.388982 4.217356 5.0352383 -2.9842005 -4.790225 9.507164 6.1959004 -3.3916483 12.063178 3.124308 0.6819476 9.254894 5.6771007 0.39669812 7.8091855 -4.657437 -3.9804418 12.153846 -20.984993 -11.692421 -5.6508937 -11.871653 -4.3784447 13.577123 -9.715087 3.495998 -7.4254055 6.9017744 17.330164 7.2503133 -6.551195 -2.3456492 1.9058417 -5.3514853 2.8431027 -0.14112717 -3.7957447 -1.30712 -15.713931 -11.345148 0.15342343 -0.71676636 -3.7000437 9.856664 0.34068573 -7.8440847 -0.035382427 2.1439097 13.344879 14.25606 -0.50403464 -8.518646 0.34061906 6.602881 -10.0302105 1.2565553 -14.103387 -4.7564993 -8.861328 -11.649598 8.410719 -16.063124 -1.0614396 -5.957283 2.5695632 1.4786592 10.611782 5.670757 -9.828611 1.8081318 19.655708 21.557453 -9.441288 8.688342 10.39129 0.55315006 -4.263258 -23.249691 -13.0561495 -15.107037 16.823866 10.480503 -10.849068 6.606781 -0.86782354 12.786854 -0.7366036 1.1506479 2.5010555 17.333204 -8.282981 5.647929 -9.444845 1.4148562 -1.8048632 3.2568321 12.820425	Oxofangchirine is a bisbenzylisoquinoline alkaloid that is 1',2',3',4'-tetradehydroberbaman which has been substituted by a methyl group at position 2, methoxy groups at positions 6, 6', 7, and 12, and an oxo group at the 15' position. Isolated from Stephania tetrandra. It has a role as a plant metabolite. It is a bisbenzylisoquinoline alkaloid, a macrocycle and an aromatic ether.
45266617	3.7051167 6.831304 -0.27993032 -5.132417 -0.91452277 -5.244849 -5.640886 4.4459734 -4.306487 4.97994 4.937698 -7.512199 1.0529487 2.6107585 -0.5417817 -3.830138 1.6359131 2.6778967 -8.486896 2.367372 -6.3669133 -6.408998 -3.0104606 -9.809194 -3.7922742 6.1141815 2.9601264 9.762101 -4.54375 -6.45166 -1.1069779 -5.1372714 -0.62369215 6.371092 7.6572824 4.62653 -1.7930553 8.668782 -3.6294408 6.1406174 -2.432833 -4.972188 3.703996 -0.725307 -7.321966 0.05821809 -0.26556107 0.21339664 -1.825784 3.834533 7.3908653 1.753768 5.465769 4.6140776 2.2413988 -2.4027526 1.3280411 -1.423609 -0.12855738 -2.5291612 0.74311626 -7.7947125 -0.4944483 8.825654 2.872263 -0.6113429 0.943371 0.802512 2.2379947 -3.48731 1.8145323 1.4455501 -4.998269 0.91060317 -1.6371433 -1.1884962 -2.817431 6.201572 2.585469 3.1568415 -3.932726 -3.6200545 1.9634708 5.6201987 1.6876497 -2.3839912 1.1204374 0.8043528 9.206425 -5.7541575 1.0428499 3.997283 3.5835001 -0.8196251 -1.5372971 1.5952996 -0.0037356615 -0.21863577 -0.3943558 2.5768964 3.6280167 -0.4352771 -6.3601093 -2.1968825 -3.2533164 3.8514006 -0.9984986 -0.48763898 1.6392952 6.4881325 -5.319445 0.6725175 -7.2360578 -2.2313309 2.3634288 -1.1201209 -0.37563038 2.2817187 5.3122706 7.9673996 9.426358 0.95870113 -4.9706697 -1.0249623 4.3291745 -11.646992 7.754906 8.185234 -1.7325704 4.911386 9.630632 -3.4875011 -5.0178394 1.4473896 7.6295915 -1.0061327 4.192109 1.7032847 10.610299 2.407974 -3.0635562 0.61018294 0.24168596 6.323285 7.893491 -10.421696 -3.2312639 6.714716 -5.197987 1.3006158 1.5285975 -1.6463768 -9.151607 1.3229369 -2.7837758 0.21945868 4.96325 7.037396 9.25884 -2.3153603 -8.637245 3.8724477 -3.3353684 -6.1752853 5.202483 -1.64631 5.1630464 5.536707 -4.6892962 3.379893 0.35433912 6.9950166 0.41740283 0.59252584 -1.8598912 -0.30044276 8.008188 4.9112062 -5.3514404 -6.9052014 2.5248704 1.4169091 -6.7289867 -0.023285136 6.011063 1.0392064 -4.0166583 0.6953579 3.9184637 6.6671057 4.1717906 10.124523 -0.71884185 -0.62299633 -1.4691424 2.9220574 3.6486108 3.8380823 3.2672043 0.65215003 -3.176914 -2.8999271 2.9838495 4.557959 1.6045442 -3.0470345 1.5538737 -2.3224993 3.13999 1.5654097 -0.9535461 1.1429584 3.9733853 -6.3684363 2.3788939 -1.480754 -4.5187125 -4.1361437 3.0925097 -3.600976 -0.5505996 1.6656417 -4.4057417 3.9303665 -12.286862 -0.78007674 -2.980418 0.20615879 -4.7565036 3.0477843 0.59579575 1.9218998 -0.82899874 -5.1082544 2.2586946 -0.71414965 7.785824 -1.693618 -2.4954777 -2.6739259 -1.6611837 -3.2542353 0.24420495 -2.1038735 3.1174092 0.9086981 0.51267 0.31984508 -3.8456292 2.6514535 6.915484 2.0549016 -1.8691375 3.2509558 0.8635112 -1.7764244 8.525938 -4.8394794 -4.7851434 -4.6878815 1.951446 -5.312029 -3.5058584 -2.7643518 0.8265321 1.5109332 2.8597665 -4.016524 5.9405026 -1.8679346 -2.787661 -1.5202075 1.3991933 4.007575 2.1771703 5.2899146 0.24165726 -0.6692649 3.0799956 -4.3967237 -7.088915 -0.13922277 -2.4007661 0.45518914 7.2838655 0.2442837 -0.6735908 -0.66051555 6.060312 3.9141088 5.687559 2.332706 7.1509933 -0.64047474 1.0255226 -7.0891533 4.164778 -0.6424594 2.9812825 4.9588637	Prostaglandin C1(1-) is conjugate base of prostaglandin C1. It has a role as a human metabolite. It is a conjugate base of a prostaglandin C1.
136648278	0.5677783 9.454405 -4.3746185 2.070184 1.4864562 -11.643449 -7.0688643 4.001177 6.8173423 3.1700876 5.6012387 -8.036589 -4.2782645 14.00105 2.4113889 -3.3250644 3.3662646 -0.4011925 -16.605518 5.76031 -5.3220387 -6.727301 -12.70821 -3.1987877 -5.868951 1.7093973 -2.521019 4.721383 2.2160082 -5.259989 3.2831874 -2.753594 5.387379 7.6909785 11.6551485 0.11925061 1.3058959 4.232564 1.0780606 -6.300472 -4.3385477 1.4451607 0.8789654 -0.5514772 -5.546691 -1.4065069 4.5600758 0.52147853 -1.7114624 4.697781 8.306392 -4.195629 4.9177966 5.5900297 4.239179 -2.0430183 -2.6641128 -1.3454367 -5.9452233 -1.5001457 2.3709972 -3.0633209 1.5872571 6.1248612 -5.1528687 -1.2367603 2.348148 6.525531 -0.6103303 -2.6703176 2.2340646 0.28557044 -3.8432827 -0.575773 -0.35709375 0.8818147 -6.4140654 6.5189133 4.67988 3.1847908 -4.0121417 -7.709917 2.6946454 5.0050626 -3.7528353 -1.6434221 6.5913258 1.148305 3.8841586 -4.8703704 -1.0525787 -3.2641425 1.3169751 -1.1371756 -6.3170786 -1.1156696 3.3791702 -3.0112376 -1.3874031 -1.6705124 2.2986646 -0.11753247 -11.371066 -0.83153844 9.3660145 1.7091663 4.902871 1.8750671 0.6000228 2.8312888 -4.1661563 -0.7296047 0.7556889 -3.2222478 13.614546 -5.1636877 -1.2566185 0.15047315 11.324891 8.291417 6.4652104 0.10862604 -12.154215 -2.9281936 8.203363 -8.588222 11.960184 4.342426 -3.65408 7.1051874 0.056402728 3.8940923 -9.827322 5.8288927 17.298878 1.3220216 6.43388 -0.32412165 8.274698 10.562898 4.4222107 -4.7478566 6.390177 7.4554214 9.059632 2.4364429 -3.0460622 11.560932 -10.880286 -1.856199 6.904398 1.312422 -12.76269 -0.5078111 0.09027605 0.38397545 10.971591 4.341559 4.141789 -6.4540973 -5.3464384 -1.9867774 -9.778536 -2.880295 4.687553 -7.206253 16.378342 4.974446 -5.6745 -3.4831438 0.9315815 -1.5053072 7.2797027 -5.8908696 0.88544625 -0.8570395 5.8888555 0.9904174 2.45722 5.767572 -3.8716977 -0.5814147 -3.6925278 -2.3849816 5.0295653 -3.3276772 0.40386996 -4.007447 3.9633684 -5.0413737 10.035472 -1.5142645 -2.56087 1.4939766 -5.566762 4.388373 0.51660085 -3.5519829 0.60895294 -1.2226406 2.6619678 -4.023291 2.534542 8.15625 5.767308 1.7101107 3.351033 -5.762146 5.1815634 3.005554 2.692267 3.0371602 -1.0622115 2.4743247 1.1164278 6.0949802 3.2326734 4.460426 -0.9173548 -5.1410384 -0.23622309 -14.936917 -4.0763955 0.52729833 -4.238381 -6.26923 -2.7460933 -7.34964 1.8511457 -3.116465 -1.2647433 2.4774795 1.8392258 5.3181944 -1.5268586 -0.5909439 4.5032754 2.1746829 -1.7924005 -2.117414 2.9929013 -10.6239395 -8.858 -0.17065516 2.573972 -2.0106883 6.010629 -2.828426 -3.647454 -2.7179317 9.444662 3.4950106 3.0511441 6.247689 2.155667 6.127385 2.5636227 -10.634598 -5.1484056 -3.1420832 -3.724788 -2.5412488 -3.1122398 3.7022495 -3.857527 -3.1891668 1.3068918 1.2593645 4.75077 2.1070158 1.4881585 1.8316302 2.968118 1.8187565 12.307943 3.0809307 6.3874645 -0.009512028 -2.0315614 2.2068386 -0.9143817 -5.9886556 -1.215643 3.0398173 4.198095 -6.8630257 -7.185712 -5.2507086 4.264684 -1.2451553 1.4734483 -2.1896667 11.892378 -3.7583914 2.1863236 -7.406302 -0.44843554 -3.1372857 1.5214766 1.4589931	7-deaza-cGMP is a nucleoside 3',5'-cyclic phosphate that is cGMP in which the nitrogen atom at position 7 on the purine fragment is replaced by a methine (C-H) group It is a nucleoside 3',5'-cyclic phosphate, a ribonucleotide and a N-glycosylpyrrolopyrimidine. It derives from a tubercidin.
5289081	-2.8573442 5.80897 -5.165333 -2.5188365 0.0412945 -10.657471 -9.19506 5.709907 0.17086443 0.9435856 6.9412956 -10.969432 -1.814686 12.840316 5.3774614 -2.3445818 7.6346536 0.87382114 -14.217547 8.152164 -7.79725 -7.350971 0.97101873 -9.272007 1.9731088 -0.7254067 -0.98031753 6.821205 -2.7108054 -4.965626 -1.6076728 -0.4103655 6.551923 7.7291436 -0.46299836 7.6402316 4.78269 3.6357236 1.7813766 -0.88743633 -3.3605864 3.3680496 -0.7189168 -10.305233 0.68563735 -2.1254737 10.027529 -5.46419 1.0446432 7.209528 8.721779 0.8981905 3.5145345 7.548044 -2.3928676 1.2003591 -6.40309 -8.184423 -3.570005 -1.6261609 -1.2667731 -2.791102 -2.348777 1.0263008 -3.5792267 1.9209704 3.0440319 4.0906534 -1.2895292 6.8576083 5.0782743 0.13617904 -1.4957792 -1.3829596 -4.929565 -5.5350924 -7.403599 11.463988 13.699029 10.876306 2.92054 -7.3082952 0.72362465 1.2243268 1.8698694 -2.6335888 -1.6197758 -0.68444383 11.8266115 -3.998063 -4.3622785 -9.667724 -1.3798497 0.14113209 2.1788206 0.88877404 3.195241 -2.6928484 -8.555954 1.8691343 -1.487881 -9.303555 -8.38371 -3.025876 5.0795846 2.2244236 -0.5103395 -2.6868846 0.80783975 0.46574432 -3.8851814 -1.509499 -2.457985 -1.6843464 8.083925 -6.4994655 1.4991161 1.3047658 3.7652833 10.30377 7.254909 -3.0276818 -7.5833373 -4.086905 9.403152 -5.1190376 9.437458 8.23457 -4.696261 2.0124595 7.103344 2.4973755 -13.744748 2.6624353 15.433143 8.073374 -3.241908 -6.673329 5.177143 11.322695 -4.4416585 -2.9467423 -1.9808726 7.0529323 12.588571 -11.419111 -4.5024524 1.9119028 -8.780218 1.879164 10.405156 -6.644622 -15.704819 4.4548564 -2.6251338 -0.1437328 10.9658165 2.1021626 -0.9905619 -10.100636 -2.3368928 -1.5120366 -3.0823846 -3.0248477 9.906234 -7.696171 14.155339 3.189927 -5.2550154 -4.5411115 -0.70077074 -0.63559496 11.457071 -3.157714 4.6652637 -2.8003166 8.287787 1.6015232 -3.8339643 4.481122 9.83111 -2.9764004 -10.41474 -4.098537 6.083909 -0.9707098 -10.954789 5.2179275 1.5717931 1.6288177 10.211679 -2.3264866 -0.024468109 -0.8786293 -9.268718 -4.9362335 5.670388 -2.0732665 -3.4904556 -1.6478379 0.46980217 -8.944444 0.18221296 4.452388 -3.598447 2.268135 0.32073098 -4.873 8.186583 3.0877697 -3.7251434 11.388138 2.9046679 1.817136 10.913763 2.0681832 -3.5696507 4.6459823 -2.3913488 -4.4571714 2.8265085 -8.789527 -11.581749 -3.777553 -9.378369 -0.5661318 8.078406 -2.578695 4.629015 -6.575079 5.430815 16.015198 3.4137862 -5.4383445 -4.3545966 0.82820755 -1.88535 3.3119893 1.2454433 -2.2826567 1.5053334 -9.238992 -9.589098 4.597403 0.6655985 -6.5490985 8.57172 3.0068262 -7.8020678 0.35883316 6.125326 8.684857 7.481464 -0.9949165 -7.8227615 -0.8459406 6.4967723 -7.0947556 5.111555 -11.872275 -1.0688698 -6.1650105 -6.770458 6.481287 -12.264173 -1.6464918 0.34443742 -0.3501804 1.3251579 4.3114643 6.0773296 -1.4222978 2.3943124 15.562225 15.342645 -4.4431167 3.761585 5.766992 -0.20481494 -1.8673466 -12.333781 -6.6596446 -4.3000937 9.308948 5.95356 -5.478882 2.8052368 -1.6084692 7.1905813 0.89969295 2.754104 -0.28848308 9.624395 -4.075347 3.3767557 -8.31893 4.034841 -0.25225607 3.5739317 8.677574	Oregon green 488 is a xanthene dye having two fluoro substituents at the 2- and 7-positions and a 2,4-dicarboxyphenyl group at the 9-position. It has a role as a fluorochrome and an epitope. It derives from a fluorescein.
44268086	0.5182191 5.0686603 -3.809509 0.3536834 -0.5812473 -1.118046 -2.5415466 2.191901 1.2868316 -1.6424522 2.5107152 -4.2734613 1.1253538 8.896354 0.010525107 -1.0057046 3.406341 1.4785872 -7.855966 3.6782663 -4.118876 -2.7381701 -3.6606061 -2.8538766 -2.3650193 0.31637666 -1.6721724 5.3639402 0.30046415 -2.8653874 -0.85732824 -1.6961601 5.2836018 5.2343 5.3712964 3.5050259 0.56150025 0.57582057 0.59699106 -1.4962502 -0.31060773 -1.4210572 1.0268126 -4.0496707 -2.2666397 0.78109205 3.2041998 -2.0975673 -0.36157003 -1.745571 3.6792655 -1.8486512 1.3460643 3.6338196 -0.72780097 -0.4715227 -0.9211658 -3.4961858 -4.1934423 -0.93433815 -0.89018023 1.7477502 -0.19023913 2.6425982 -2.145781 2.8132463 -1.2528545 4.8230596 -1.5002425 0.79540074 1.7846264 2.1132662 -2.3111348 -5.0144124 -0.568397 -1.2453496 -1.6302011 6.1282926 6.302968 6.5438495 -0.5264618 -5.108057 1.2970676 3.890364 -1.6345742 -0.80274636 1.151001 0.16248852 6.2205524 -3.926007 -1.9344733 -1.2177176 0.4585346 1.0831777 -2.8101127 4.421157 -1.266887 -1.0677541 -3.1259227 0.57247543 0.9350995 -3.773484 -6.497963 -1.0781474 3.288422 -0.5188545 2.6227248 -0.8474798 -1.2501247 2.7730336 -2.1211438 -2.1449513 -1.9229025 -2.0865257 5.028757 -1.2628207 2.7190077 -1.3318499 2.797925 5.8202777 2.625974 -2.2265131 -7.502942 -1.9735241 4.518563 -4.2115917 7.4635696 0.56095695 1.2713504 4.468047 5.2082458 -0.7980092 -8.086385 3.7889738 10.061429 1.9101604 3.3843412 -0.35447145 5.3995223 6.652108 1.1642704 -2.0104806 1.9666184 4.944294 3.8672056 -0.5101868 -2.9167063 5.8145814 -3.1824133 -0.9363518 2.375297 1.2298956 -11.902316 -1.1796957 -0.9713052 -2.3410854 6.7810726 -0.20171115 0.25051185 -5.4576454 -0.37765592 1.3879207 -7.6205716 -2.3523035 1.6652405 -6.7016196 7.388825 3.3982062 -1.0004506 -0.983471 -2.5822725 -1.3349175 4.415889 -3.394577 1.7471676 -1.1936212 0.93522763 -0.67077816 1.154767 2.991696 1.4358801 -1.0983834 -1.6187109 -2.8443694 5.0971136 -4.018446 -3.405396 3.2018476 0.6521925 -1.8937645 8.249715 4.1985226 1.1181754 -1.9732821 -4.780944 1.0748022 1.9915808 -3.8115265 -1.4685403 -1.3782609 2.5806122 -6.0247474 4.314594 2.6813262 2.3144736 3.8315468 1.2827996 -3.331907 2.9290802 1.2835788 0.32941043 5.40891 2.9856184 3.1791978 5.9627895 0.16596307 0.6874079 1.056482 -2.2265208 0.90671813 2.7916656 -7.3840466 -3.603461 -1.3081741 -3.9984882 -3.5496032 1.7059472 -7.6990604 1.3195704 -4.015937 -0.9520216 1.4500948 1.849598 0.23874222 -0.46421254 -0.31025532 2.089748 -0.11085798 2.2451138 0.8938713 0.7393028 -8.543643 -4.9709387 0.6504542 -1.5831938 -1.4861141 5.413688 1.4160856 -0.59256536 0.8820183 3.861154 1.8297424 3.2670043 1.8023958 -1.5472425 1.2337525 3.702466 -4.9931636 1.029127 -4.296455 -1.9236579 -2.0477037 -5.195102 2.9989352 -4.8617954 -0.5274141 0.33192128 0.94970626 2.6090255 1.3927238 1.7469149 1.0782543 1.1997842 5.0247703 3.326872 -2.2044897 2.1842766 1.337203 -2.0563214 -4.205234 -4.90589 -3.996168 -4.0087495 2.0061498 2.2530694 -3.3014524 -1.3387659 0.30394137 2.3863294 -1.5064356 0.37924352 0.11979132 4.1757493 -2.2707324 1.9520656 -2.2808652 0.8146951 1.0323461 -0.17496037 1.2582178	Tipiracil(1+) is a carboxamidinium ion obtained by protonation of the amidine function of tipiracil. It is a conjugate acid of a tipiracil.
49852376	-2.7008233 12.147323 -2.0266907 -8.468638 6.091701 -17.717287 -2.5969357 7.7722964 -2.1814668 7.6906347 1.343097 -14.422905 -3.7036476 -6.0185466 -3.4513001 -6.7783766 0.8732824 -3.269862 -25.51041 12.844137 -14.285869 -19.694345 -11.359943 -16.132555 -7.2962103 11.290237 6.736926 8.243256 -5.57426 -13.098449 0.8142047 -7.0068436 3.1441147 16.549828 15.9466715 5.3151226 -10.278461 15.888844 -0.48075128 10.136784 -9.845575 -0.90928143 -4.6440935 0.6182842 -17.160648 -1.6026342 -3.8834913 9.291276 -5.2605023 19.33259 8.396858 1.3407692 9.302409 5.4582515 11.73867 -4.652208 4.6384387 5.151329 -4.15413 -8.788944 1.6237373 -7.805245 13.117977 11.649438 -7.7911987 4.0547886 9.0454235 9.051743 -3.2182565 -1.5137415 0.59100175 10.489669 -18.568068 1.7476171 -3.5900807 -5.2788897 -13.0149975 9.841203 4.5139756 12.448903 -17.44054 -11.834847 -6.4424295 13.580144 9.857151 -6.690673 7.678354 6.263691 17.77641 -4.3264236 -3.9579835 3.4601073 -1.8011596 10.130149 -5.5298524 2.1274302 4.6327624 -3.0379283 -1.790189 2.112468 11.740719 3.976582 -13.503545 -4.702876 7.4303155 -2.0330865 -0.41990116 -0.30722976 -2.106893 15.463881 -12.878336 -0.8934389 -10.17587 1.3733197 15.330407 -10.759355 3.2949781 7.3602853 8.471934 15.249486 10.707631 -0.8795756 -19.519636 -3.5186665 7.985191 -20.295105 24.991823 15.302931 -6.5777354 12.352941 18.155146 -1.6192732 -12.581653 20.023754 22.160236 -3.649687 0.49060294 -1.1144711 27.515491 8.332181 -4.477664 -4.8574824 3.6851435 14.160617 23.48973 -16.524607 -8.495674 22.797478 -18.348944 3.0968325 10.235397 3.403656 -13.718497 4.9174275 -4.757569 2.8689437 27.088684 14.019174 20.998241 -10.430063 -21.454014 -0.8247941 -16.587137 -7.882077 9.414259 -11.530136 28.000721 12.781448 -12.821435 -0.8900821 -1.9019145 10.904796 10.109952 -1.1903837 -0.73264384 -5.265928 21.135399 17.570656 -14.61068 -15.799093 2.2636764 -2.640619 -11.288455 -1.3070993 13.796898 1.9682167 -0.6880631 -3.1346126 11.5507 7.02793 18.196333 16.964252 0.17238231 -1.4204912 -7.5383554 7.6534357 5.254661 7.372634 4.920239 -2.1124167 -7.854616 -10.809073 10.014346 15.037104 3.0706034 -3.84905 3.263554 2.3392694 4.3287582 9.328625 3.6056292 2.8966918 1.6407701 -4.566696 3.2212536 9.023524 -9.628884 -2.0258315 5.6697283 -2.799049 1.4095072 1.1914619 -7.262972 9.674472 -23.189625 -4.7964897 -10.457866 1.0786455 -6.6145806 7.870959 -4.1229134 5.5722175 -8.793574 -6.7156463 3.0085397 5.9526544 18.026093 -0.54420483 -3.9248412 -3.0308652 3.306621 -1.9449347 0.062160395 -2.541046 8.315216 -4.4443603 1.4741088 -6.6691794 -5.5516067 2.5570583 16.853725 4.787131 -5.6033664 8.017588 -2.576609 6.2756557 12.604603 -19.887707 -1.9004807 -1.5209026 -3.6186554 -14.563392 -3.0406358 -2.4277744 6.8539386 -1.637887 8.806445 8.352217 17.242804 -3.407731 -6.0733876 2.1207879 6.171744 3.7359252 17.218342 4.0599575 -2.3258722 -8.842905 3.4583921 -2.180806 -8.043284 -6.849181 0.6451013 1.248825 16.609169 -8.731251 -1.8675909 2.1548119 11.638518 -4.3607388 16.581879 -10.041333 16.451199 -3.4210398 2.0528219 -24.334482 6.2488685 1.3678706 7.232473 9.2675085	Streptothricin D is a streptothricin in which the peptide side-chain consists of 3 units of beta-lysine. It has a role as an antimicrobial agent. It is a conjugate base of a streptothricin D(5+).
99824	0.30690026 2.0361633 -0.33956107 -1.6615776 -0.4299359 -2.7863886 -0.34535897 1.7593652 -1.7446363 1.1134506 1.687528 -3.8226056 0.51649886 -0.46285182 -0.74867797 -1.0612203 -0.08521551 -0.023006678 -4.1043057 1.2064711 -2.697655 -3.0956187 -0.10957253 -3.6874433 -1.2489076 1.0681447 0.90203613 1.7701868 -1.8378278 -2.5492117 -0.042851925 -1.7016376 -0.07565983 2.6982446 1.8167696 2.5571046 -0.9211981 2.781644 -0.42061225 3.251857 -1.277567 -1.0627985 -0.15502669 -0.95195836 -3.0241234 0.661782 -0.32702875 1.0294045 -0.45677125 2.6255984 2.030876 1.3534751 0.9504101 2.1578574 1.6525406 -0.3962626 0.9416536 0.15146428 0.16738847 -1.083472 -0.6189933 -3.4787853 1.9351529 3.9163017 0.07115996 1.2068192 1.295655 -0.48636854 0.42675608 0.18157592 0.86605823 0.7499275 -2.2520792 0.7486944 -1.0240046 -0.33435988 -1.0256771 1.382816 0.5237152 0.9332735 -2.2746253 -1.0552413 0.18363011 2.1612267 1.027209 -1.8916605 0.4225928 1.3881278 3.6913524 -0.62647307 0.6716527 0.47565886 0.4459381 0.6559721 0.38940707 1.3113372 0.24927093 -0.36082363 -0.17217703 0.9039065 1.5584394 0.93035126 -2.1011474 -1.6960753 -1.2483752 0.72492677 -1.540417 1.4601493 -0.33393407 2.0379531 -1.6397388 -0.63564116 -2.2021902 -0.41550985 0.019815713 -0.71325636 -0.11933543 2.191047 1.9556429 2.644327 2.1771786 1.3390398 -2.1640594 -0.93475395 0.477279 -2.5103014 2.8175218 3.7993777 -0.7904 0.87842363 3.468462 0.113466024 -2.7503006 1.7824396 3.0233529 -0.024853662 -0.006541565 0.5061775 5.5105877 -0.009751588 -1.7823136 0.29309183 -0.34478575 2.2458448 3.9457505 -4.821555 -1.3955578 1.9201726 -1.347292 1.2560337 0.05542256 -0.4210977 -3.399008 1.3215741 0.09248834 0.56080586 3.2131493 2.6095874 3.4464345 -0.23478618 -3.4078567 0.8064945 -1.1392597 -2.1839092 1.286815 -0.8289232 3.7711754 1.7599285 -2.0491407 1.19144 0.6320796 3.9645057 0.44513378 0.52743775 -1.0435438 -0.21452352 5.076328 3.350938 -3.4374497 -4.542734 1.0517808 -0.7177396 -3.1785243 1.3365113 2.8185558 1.3360343 -1.303938 0.019585103 1.8627778 2.241992 1.6202499 3.8642123 0.23778357 -1.1172557 0.084923856 0.53832257 1.0949633 1.6188991 0.6317347 -0.4395196 -1.6515477 0.2616186 0.8333486 1.4063576 -0.048431072 -1.1137452 0.5034478 0.2535335 1.3151329 1.5581396 0.3105532 -0.23032406 0.7744852 -1.3441472 1.1189461 0.3202588 -2.822482 -1.2853786 2.6394389 -1.263565 -1.4047519 1.9833208 -1.6871772 2.2891378 -4.999976 0.29979193 -2.0760832 1.5140173 -2.0191557 1.7854651 0.7135635 1.2695541 -1.4258399 -1.3202183 0.9564417 -0.23538047 2.1859126 -0.17512816 -1.9240592 -0.6986472 -0.5823911 0.16302875 0.9085955 0.13659397 1.7093399 -0.56454945 0.014518566 -0.89136326 -2.009217 0.97810274 2.4647567 0.7040456 -0.95136523 1.7268097 -0.2817512 -0.9660873 2.1827805 -1.6059035 -0.8979721 -0.099860966 0.6810692 -1.9413502 -0.9185127 -1.3565004 0.8462619 0.84133106 1.656121 -1.1884823 2.6603863 -1.5961905 0.077365786 -1.0392224 0.09604767 1.2188879 1.9744079 1.8470389 -1.2014307 -0.8714199 1.0351274 -0.8334629 -2.1965828 0.11007717 0.06778391 0.6613076 3.3605769 0.16581866 0.29200578 -0.57773805 2.131098 1.283822 3.2370725 -0.37728631 2.9304092 -1.9728556 -0.39136255 -3.5325136 0.3099178 -0.38596112 1.9907527 1.471567	2-hydroxyhexanoic acid is a hydroxy fatty acid that is caproic (hexanoic) acid substituted by a hydroxy group at position 2. It has a role as an animal metabolite. It derives from a hexanoic acid. It is a conjugate acid of a 2-hydroxyhexanoate.
70679106	5.1446934 9.893475 3.5444152 -15.4016285 7.353613 -13.331247 -4.3205056 12.548377 -10.240358 6.305995 13.694019 -20.436264 0.88976324 -0.7358049 -2.8652084 -9.610353 -6.990755 7.932097 -23.366638 0.96370053 -15.271064 -12.848788 -3.3505862 -25.370647 -9.156116 17.805387 1.0704839 19.126015 -12.395484 -15.040983 2.3371243 -11.6392975 -3.522813 13.102671 16.234638 14.210828 -10.808604 30.777729 -7.243622 14.6671295 -6.9400535 -18.092012 -4.139675 -5.9925694 -23.521135 0.6425138 -1.4154309 5.282403 -0.79164374 11.845563 17.443777 4.8702374 14.01664 9.035464 14.054726 -15.645333 5.2717104 -1.6175388 -1.855376 -9.545779 -2.909289 -24.080395 8.477006 25.93663 10.3025255 2.7193706 1.4605933 -3.0246592 5.5046954 -5.5360436 -1.6749499 0.4299151 -12.475095 12.600195 -4.5372553 2.5783224 -7.461197 10.766365 3.1100814 7.149077 -14.671066 -3.8703353 -0.21700148 13.449441 4.132426 -3.7504518 11.714126 8.300875 27.578829 -9.234982 0.87689716 11.045542 11.95802 -3.6082692 -0.4841832 2.8929722 5.4321322 1.0078013 9.717452 17.434177 12.5626745 11.3904295 -9.1613865 -2.1265845 -18.439125 6.7327876 0.9786567 1.994827 8.596929 21.558994 -13.831502 6.8519807 -19.730673 -2.7577434 7.8364277 1.2966437 -3.508712 8.055694 12.061053 20.10529 24.782164 8.578569 -19.391346 1.5183803 7.34365 -34.80438 19.724659 27.197416 1.9099553 14.182406 24.885923 -13.509252 -10.766946 9.838022 14.289896 -4.7079244 9.610966 5.208278 31.45213 -2.2461662 -14.651087 2.3186672 1.4768406 11.598674 26.176958 -31.928024 -7.37428 24.537735 -18.421446 2.119723 8.519023 -0.89389133 -19.670918 6.982958 -10.669386 8.251285 11.066318 23.26098 31.247297 -2.1376872 -18.478142 7.029106 -14.946961 -17.182928 17.166908 1.0208558 13.3611355 18.953854 -9.62636 15.240521 10.401656 23.314352 -1.3405303 1.3998642 -6.2498903 -3.8100188 33.61108 13.796791 -25.81608 -31.175737 2.927928 3.9739149 -11.089452 -0.4133298 16.030363 9.764618 -5.777585 3.323495 10.625517 19.948185 9.594531 28.598963 -6.470833 -4.6293087 -1.0647703 1.6674975 0.51945186 15.028592 8.69838 2.4708087 -15.3007145 -2.3488736 7.9625015 7.780043 7.032918 -13.260402 1.4607553 0.528431 3.3253953 2.8578038 -6.4131994 -4.652782 6.5264425 -15.796294 -3.9750652 2.0320184 -14.22713 1.7293744 20.21757 -7.340385 -7.4883394 10.3602705 -9.975045 7.1145782 -36.11 0.15133008 -11.391824 0.70545334 -12.826483 16.830488 1.5588255 6.795441 -13.379964 -10.045485 5.809144 -1.405401 22.522936 0.614018 -10.160864 1.965428 -2.0025864 -4.410763 8.592974 -7.921842 11.735427 7.3657265 2.9539375 -5.3819366 -6.978827 14.089724 10.815606 2.1422215 0.99089223 6.390273 1.2548236 -5.3474336 10.970751 -15.103733 -13.561349 -7.6965823 6.2773585 -11.526131 -1.8270297 -9.680965 15.89119 0.47453249 2.5316474 -12.568415 16.63539 -8.108515 -10.187578 -7.4198318 3.522819 3.0547142 8.0448475 22.575434 -7.0740623 -10.764643 13.406796 -8.778927 -8.1146755 -4.060868 -8.01326 -2.525515 20.580101 6.3045464 3.1997898 -0.2946013 13.243159 9.439767 19.861689 6.6687775 14.170509 -6.2955995 7.5609126 -18.52269 4.1618156 4.224122 10.156871 12.336017	N-tetracosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
11085203	-1.5189389 3.1105385 -2.115562 -2.0901608 -0.6815074 -4.4757442 -4.5870113 2.444231 -0.57836384 0.9095265 4.5644965 -5.7503557 0.0592705 8.206937 3.7899175 -1.2497841 3.5635538 -0.43848738 -7.5350933 4.2297783 -2.531938 -2.611879 0.88549936 -4.708399 0.8691234 -0.74541324 -0.8410431 5.1580977 -2.226431 -3.4792464 -0.2837811 -0.8094474 3.2556 4.0214744 -0.22400689 4.542719 0.8048564 2.9244945 0.38032103 0.41850725 -1.2998675 3.7551837 0.84627503 -5.2177625 0.2823587 -1.5902152 5.182681 -2.5828917 0.7592844 3.0398147 4.3381395 -1.6076726 1.7275144 3.6792793 -0.8723082 -0.6884112 -2.7934299 -4.1588926 -2.7827191 -0.8422811 -1.3845377 -0.20266613 -1.9731275 1.4846017 -2.3449967 0.59660995 -0.1129346 1.5793171 -0.5840582 2.1711953 1.4799588 1.5010688 -1.7017878 -0.38074988 -1.8900416 -1.698703 -4.5536976 4.870629 5.5308704 6.1350465 1.0331262 -3.3846517 0.55952895 0.58798295 -0.3570916 -0.7256855 -1.3598708 -1.6064103 5.162239 -1.7419416 -1.9055352 -3.48212 0.33248633 1.3530685 1.6125181 1.1402858 1.4976063 0.009398356 -4.187249 0.05066131 -2.2920022 -4.410745 -4.412215 -1.347128 2.543124 0.5948211 0.25744984 -5.537089 1.4992493 0.9740967 -1.5769475 -2.2418258 -3.68363 -1.7053124 4.745526 -2.42576 3.0485299 1.2815256 1.0669543 4.178888 2.2195473 -0.5761755 -3.379075 -1.2310851 5.591831 -5.1527395 4.293234 3.2634342 -1.2922484 0.99638635 3.7538972 1.5034276 -6.458566 0.94451344 5.6099725 3.1641307 -1.5274317 -2.7085557 2.4239419 5.9071965 -2.7613325 -1.177279 -3.011091 2.0404022 7.3239064 -6.0494294 -1.5787561 0.8477202 -3.7507465 2.0150125 5.478698 -3.004621 -9.484645 1.7101138 -0.36459202 1.1026535 3.9599032 0.29667908 1.0243067 -5.98892 -2.3034296 -0.85539055 -2.8408055 -1.6439848 4.9552007 -3.4373837 6.290021 4.0208325 -3.5870059 -2.0649133 0.30005223 -0.16210747 4.857513 -1.1482099 2.214318 -2.2099876 3.8385904 2.3479948 -2.939734 0.048064545 5.3976984 -0.5681779 -4.3088837 -1.2173662 2.6212163 -0.8131311 -5.8538423 2.2231054 -1.2941456 0.70441365 4.3457403 -1.864591 0.27622083 -1.4083169 -4.08958 -1.9712763 1.8767881 -1.434627 -1.1225591 -1.387298 0.03304765 -4.6521792 0.6578063 2.2273571 -0.8647009 1.1850965 0.41116357 -1.798379 4.8855147 2.696523 -1.948022 5.009111 0.47442293 0.8761085 4.6345005 0.43831357 -2.5551846 2.6532989 0.62162983 -2.5089185 1.4400847 -4.5454173 -5.706421 -1.7979047 -5.489247 -0.44736338 4.7974253 -0.5411857 0.3903534 -3.4226112 2.5078256 8.204291 0.24873617 -2.7777689 -2.2352924 0.19012871 -1.4303318 0.13517967 0.4047449 -0.5983372 0.899037 -3.3724742 -2.1072242 0.59719586 -1.1661067 -2.993498 3.311788 0.7035109 -3.746661 0.9375907 1.393812 3.4358757 3.6546373 -1.1150813 -3.1192408 -0.043014646 2.2265894 -2.8970337 1.9434048 -5.3950424 -0.82631445 -2.5791926 -4.6906734 3.181628 -5.641491 -0.3193771 -1.2398922 0.10038282 -0.4730597 2.5769842 2.2480898 -1.8308978 1.4603772 6.856757 7.003318 -3.8753684 2.469945 3.9443777 0.4718564 -1.1343118 -5.8425508 -5.0497527 -3.6292572 4.6245093 3.0324254 -3.107259 3.5430214 -0.040899202 3.419887 -0.26377138 1.774375 0.5480784 5.3531737 -3.1939254 1.0317322 -3.5957534 0.51951146 -0.033832893 0.555126 4.365632	3-methoxy-5-methyl-1-naphthoic acid is a naphthoic acid that is 1-naphthoic acid carrying additional methoxy and methyl substituents at positions 3 and 5 respectively. It has a role as a bacterial metabolite. It is a naphthoic acid and an aromatic ether. It is a conjugate acid of a 3-methoxy-5-methyl-1-naphthoate.
9546755	6.3965206 12.620594 4.1952477 -12.448661 5.2851467 -11.736986 -6.2392354 12.432197 -8.361146 7.7930794 12.436387 -14.417794 3.0981865 -5.4940104 -3.725366 -7.612515 0.18215357 12.199954 -20.59043 0.45722488 -10.302534 -6.664008 -0.86841136 -23.939241 -6.982485 13.22588 -0.3228541 18.33673 -12.365921 -11.576235 1.816094 -8.873799 -2.7743633 11.623978 16.154097 10.504104 -8.851979 27.361008 -3.8431008 11.675752 -5.085434 -15.207625 -3.226954 -7.5882115 -21.502611 0.080541834 -3.7927482 7.177316 -1.8074628 11.900208 15.415867 6.7348914 11.603993 10.997141 10.294205 -15.262538 2.841663 -3.5780656 -1.519819 -8.623263 -3.9549582 -20.08566 4.333109 25.647541 9.840013 2.024984 0.27303872 -3.5257227 10.189826 -2.5657299 0.27250645 -0.918929 -12.373886 12.4129925 -4.6111507 2.2296948 -5.822625 13.9035425 4.1083493 5.036607 -13.395727 -3.4792652 0.2164428 13.42881 3.3340883 -0.44371957 8.411371 8.088908 25.626524 -13.484793 4.000528 11.702862 12.027328 -2.3686953 -1.7531798 -2.600359 6.7550125 -2.8973563 13.232079 14.096934 12.325733 10.480507 -10.353378 -1.9182092 -18.288147 8.241268 5.2269154 -0.20065324 7.524076 20.162085 -10.139966 8.491032 -17.736656 -2.6359615 4.0262637 0.09141567 -5.257888 6.500265 12.5400305 17.199577 23.647215 6.5190825 -15.163171 -0.94904083 9.15442 -31.493734 17.97208 23.03702 2.485764 16.382866 23.292774 -13.255322 -9.146179 11.553981 17.300392 -4.7295527 9.338712 6.979337 27.823174 3.1480763 -12.443539 1.5607611 -0.45108336 9.77311 23.391893 -30.940516 -9.6199255 25.421762 -19.57208 3.6514442 8.245655 1.6241411 -14.966245 4.7142434 -11.050293 9.339427 14.3010235 23.346714 31.197319 -3.7429442 -22.081396 4.0376844 -14.541808 -14.220451 15.643231 0.0195456 15.076466 18.684032 -11.88388 14.246559 10.89997 17.946 -1.500687 1.3308963 -5.3030357 -3.046656 29.52934 10.325588 -22.238626 -24.084972 2.2282877 2.7553484 -9.531559 1.5786661 15.456017 9.864241 -2.3714857 0.79463696 10.335382 15.660621 5.7284794 27.032831 -3.4531944 -2.2655506 -1.6768117 3.5051775 3.9306967 13.197652 7.9518414 3.365486 -16.250006 -2.9912696 8.723595 8.755013 5.35413 -12.44903 1.215955 0.70647764 0.7759134 4.17358 -9.3209915 -1.9574072 9.500579 -18.033113 -0.1877437 -0.667401 -12.29074 -3.3287892 20.178152 -5.669248 -7.7923336 11.393097 -11.380351 10.776889 -36.308804 2.920968 -11.927913 0.88704705 -11.902416 12.743195 2.4338143 6.418386 -11.566687 -10.378397 1.8867483 2.7224135 25.66729 -0.75697124 -9.841612 0.12640116 -1.0718889 -4.045911 7.0230536 -5.622382 7.8300056 5.120148 4.02521 -4.8290095 -6.117084 15.778394 12.535555 -2.055634 -1.7152505 1.9791577 3.7429957 -4.8302984 11.720119 -18.407862 -12.614936 -7.775873 4.555326 -11.66746 -1.0659146 -9.612901 14.729027 -1.7608095 2.2191293 -11.285213 14.420353 -7.7160254 -10.657497 -5.2251945 5.4853 1.7145134 4.977959 25.12571 -8.640831 -12.989765 13.854653 -6.5847797 -7.6850863 -3.695845 -8.431627 -5.2980437 17.772417 6.291363 4.8424067 -5.351574 12.46481 9.18269 16.793621 3.3089738 12.977886 -2.0740964 9.56351 -14.011634 8.186587 0.5111414 7.40117 11.687821	1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a tautomer of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion.
23657859	-2.013895 6.5022283 0.606427 -0.71435624 -0.13913555 -13.789551 3.0257735 2.1487298 6.1220007 2.7275052 3.0738964 -4.6046762 -3.0719137 2.8752272 1.2583807 -1.2188654 2.4513106 -4.6186166 -15.5188 8.614756 -6.4051905 -10.7373495 -7.973792 -4.61135 -6.7565813 0.8360263 2.1402135 5.939625 -0.48134622 -5.1050854 1.0567085 -1.2994947 2.1762977 6.744006 9.874017 2.7909958 -1.7108871 6.9296784 0.99529254 0.98977816 -5.8343596 4.6851788 -2.931566 -2.0508852 -5.8370886 -0.66587746 1.5703969 2.6081452 -1.2558696 9.771062 7.4973545 -1.1065422 5.51843 3.4260945 10.762524 -1.2864591 -1.4968861 5.1802077 -3.486125 -3.7845037 2.9366295 -5.4431224 4.196646 7.5324297 -5.586049 2.8435974 4.6101484 2.1450646 2.3929064 -2.196425 0.96043026 4.7138224 -10.140048 2.679855 -0.86613417 -2.309219 -11.818084 5.760729 0.51520526 3.4671135 -6.247888 -4.511035 -3.9296715 2.2727635 1.7909002 -3.5163896 4.79397 3.209886 7.693411 -1.5663699 -2.883101 -0.8058795 1.0829729 4.491978 -3.2289732 -0.07273747 7.9020686 -0.6147083 0.40390706 -1.7341592 7.2074504 1.1639197 -8.881178 -1.9936326 2.259421 -0.8336029 -1.8915093 -0.02886733 1.1541804 5.500878 -5.6661487 -0.3435283 -1.5106636 -0.0016787499 6.830423 -4.7033176 -1.5460321 3.5004823 5.5204997 5.329589 5.24636 1.894304 -9.183971 -2.0850394 4.607229 -10.583426 13.118409 7.8965898 -6.260366 5.8764687 3.0776703 4.1288934 -10.397145 11.298742 13.564345 1.1929 3.4836469 -1.4365284 13.805067 7.701401 -2.7832987 -0.4888519 0.289192 4.614339 14.797071 -8.925229 -4.203545 11.5112295 -8.138774 1.1306758 5.4585667 1.3647615 -9.791007 3.0491617 1.2544162 3.3600235 11.970822 7.4327955 12.740274 -3.8977973 -11.396836 0.63940746 -8.128171 -1.9330566 2.3139215 -4.220019 17.52548 5.6651363 -9.014833 -0.61379915 5.0854735 8.135122 6.570143 -0.49684012 -2.4042413 -2.0901058 12.742885 9.021548 -1.9465257 -2.6844203 -3.6888769 0.042876862 -6.794696 1.0288447 3.5709736 0.4499733 0.66950834 -3.633264 2.5866337 -0.32807863 6.3099174 4.957282 4.3006344 -0.15624253 0.7255641 3.724817 3.38081 0.9923691 -0.4962392 0.21425104 -4.1247697 -1.5718545 4.7542343 8.34808 2.967634 0.97385716 1.2996283 0.36829448 2.1549165 5.809904 2.213343 -2.4608288 -4.301404 -0.95333505 -1.5744541 5.2612796 -3.46078 1.2472996 6.8049693 -1.6808565 -3.1236224 0.18863022 -3.2765992 6.603499 -4.75515 -5.2371287 -6.2228084 3.640853 -0.23492537 3.7895207 0.63390684 4.0630035 -2.1059654 0.74611783 -1.3936547 0.16193688 5.8031683 -1.5282139 -7.8027906 -3.400658 -1.1827049 1.654916 0.05533679 -2.2958505 5.6796083 -0.8494694 -0.72244567 -4.555558 -2.1766338 -1.9186844 3.47513 2.3074017 -2.5111392 3.1920996 0.8872014 4.503649 0.21567239 -8.845357 -2.257204 3.600778 -2.9494991 -3.8062882 0.37487912 -1.2760417 2.3254955 -1.7265615 5.019141 2.204399 4.9471674 -3.8614268 0.94475526 0.63448495 3.2741427 -1.1703429 10.067804 7.918274 -2.1193955 -6.5350456 2.8607163 3.2544847 -0.4086767 -2.2589388 -0.25047353 1.5382721 5.930019 -6.3356605 -1.2661086 -2.153489 5.846645 0.41737705 5.991575 -6.6960907 9.654205 -4.309233 0.87569165 -9.832838 -4.5143604 -0.41704977 5.8340364 3.7266288	N-acetyl-beta-muramic acid 6-phosphate is a N-acetylmuramic acid 6-phosphate. It derives from a N-acetyl-beta-D-muramic acid. It is a conjugate acid of a N-acetyl-beta-muramate 6-phosphate.
42604342	4.655299 4.691251 0.74980307 -0.96493196 -4.0292897 -3.3896472 -2.8237884 -0.11082567 0.93320334 8.671469 3.7222598 -2.5407295 -1.560403 8.598249 1.5682006 1.4107993 11.767878 -2.3527067 -9.208509 4.017501 -4.4745264 -7.360897 -5.2672143 -2.601797 -7.539335 1.4595132 1.7487061 11.362763 -0.39956215 -2.1833303 0.84908026 1.0773433 0.58878803 5.574443 8.466116 -0.75106233 0.59017384 3.0785134 -3.6050148 0.38738063 -4.991727 0.0873494 7.6404634 -1.0567819 -1.8114032 -1.6897509 2.7331774 -0.43133596 -1.6126899 5.0383563 3.8681395 -2.96165 5.1123567 -0.39944017 3.0180128 7.3259835 -0.39783657 5.764528 -0.67776096 -1.4293331 5.047961 -5.3441496 -0.5150821 9.119247 -0.79727 -3.2405307 1.983388 2.4483418 2.1439006 -3.6932564 -2.4602628 3.737716 -5.056164 0.7870819 3.481601 -2.2255094 -2.828491 7.540661 3.1700509 1.3608984 -2.9267135 -0.8718982 0.3679479 4.3118563 2.3227205 -3.480349 4.4482236 -2.1543546 8.165864 -2.3020043 2.1707754 -1.072899 -1.9555821 2.04658 -1.629421 2.5329986 0.9281449 2.9224346 -1.4952899 -1.0491881 3.0733552 -3.4320273 -4.599057 0.30007684 5.0751543 3.7809272 -5.415616 -0.23778173 0.27845454 6.4291844 -5.9873705 0.75275004 2.2713685 -1.7625929 4.3696127 -4.766133 -1.9800732 -1.0987686 4.95229 4.450996 1.6609502 2.0417423 -4.3155723 -2.927063 3.2528396 -7.3898554 5.311179 2.1941926 -3.7202888 6.670778 0.16990042 -0.05308704 -7.9026628 2.5867429 7.5545363 2.167554 3.1365516 2.2534566 6.7223277 5.2194085 -6.3281474 -0.2764669 2.8906436 4.368559 4.767112 -4.894099 -5.4948497 5.9562345 -6.271876 1.8107448 -0.95674217 -1.0563426 -6.2359395 3.731385 2.013941 -0.2897246 4.932616 5.0795307 6.185021 -2.9163659 -4.2640195 2.003813 -4.9205227 -3.2329535 -7.2858334 0.82056713 9.580995 3.6657994 -3.3424265 -2.7701237 0.83333963 5.1127768 1.0489835 -0.63478684 -0.39473158 -2.822122 3.18288 6.3202496 -1.9305341 3.4792087 -0.9009978 0.65804935 -4.2192025 0.78938675 3.8588135 -1.8612487 -1.7207756 -1.3745773 1.7287532 0.67415136 5.331747 4.5230136 2.64213 -3.086857 1.8427409 5.287027 4.178054 -1.3445221 1.8036878 3.5562992 2.6786335 -0.70911086 5.0903196 5.262282 1.3909855 1.0725913 0.9032766 -1.6399025 1.8899559 3.6765378 3.5548108 1.4828454 -4.289125 -3.3626285 0.8782305 3.1172442 -0.84248155 -1.2950624 2.2304933 0.43006143 3.5214188 -3.6764336 -1.373095 1.874072 -2.9051723 -7.041943 -3.7939315 1.9338219 1.4897195 2.2978508 1.3059444 0.011775784 3.6585681 0.66839933 -0.008140497 2.2608867 4.111646 0.7073208 -2.39477 -6.6762037 -2.5750544 -0.7985447 -2.374073 -0.13104862 -0.20164527 1.0146965 -1.0481151 1.519545 -1.854291 -2.4694257 2.3809078 4.2963405 -1.2683167 3.2133873 1.3299139 4.3319097 3.0182738 -5.967939 -1.1117489 1.9929243 -5.2418594 1.5653572 -2.7163308 -1.9218577 -3.2322812 -3.1953235 4.0039597 -1.3892514 4.923682 -0.39146575 -1.3943878 0.07456474 -2.29533 3.8943539 5.865597 0.40181533 -2.0874925 0.43651074 -0.844928 -2.6753802 -7.441801 -3.138332 -3.218376 -0.72585225 1.2946823 -7.019256 -8.130721 -2.5225692 7.7073793 4.02816 2.1260214 -2.5408454 11.759368 1.325876 -2.8249736 -10.046202 1.2109764 -0.45571503 3.8609676 4.0096016	Lyratol C is an sesquiterpenoid that is decahydronaphthalene substituted by hydroxy groups at positions 1 and 2, a methyl group at position 8a, a methylidene group at position 4 and a 1,2-dihydroxypropan-2-yl at position 6 (the 1R,2R,4aR,6S,8aS stereoisomer). Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a tetrol, a secondary alcohol, a carbobicyclic compound, a primary alcohol and a sesquiterpenoid.
15359	-0.4737341 4.7664337 -1.7732474 -4.601174 0.7630677 0.0012466311 -4.6482525 1.212299 -2.0458882 2.4663057 7.1838 -6.1152897 1.105532 6.982472 1.8414857 -3.6855223 -0.42576855 -1.0216652 -8.08549 3.0650246 -3.8083892 -2.2885263 -1.3092139 -3.3647296 -5.114414 0.15744966 0.4979688 5.2198114 -0.9945692 -2.4914286 3.3245542 0.10097315 -0.4308381 6.6290045 4.3182454 4.4095263 0.29419568 1.6686459 1.87204 -2.3239737 1.2064271 0.9309605 -4.412737 -2.591355 -2.1148684 -3.11608 4.6054664 -2.2409697 2.228691 5.4644747 3.701376 0.37831664 3.0826557 3.346192 2.5591478 -0.06943548 1.4598116 -0.2925017 -3.3463264 -2.080528 0.17333739 -2.728376 2.397133 4.051102 -0.59677273 -2.4089482 2.180148 1.927019 -0.9711004 1.7077503 -0.41348398 -0.48836258 -7.042472 -0.3030035 -2.3798642 2.6909425 -3.9533796 4.081437 3.6498291 4.243407 -2.44827 -1.4236588 0.49531537 2.6739352 -0.1124122 -0.66141754 -1.7389832 -0.5636692 6.417136 -2.6522603 -4.1168704 -2.506423 0.7621989 0.63274664 1.4898148 2.8529425 0.6438877 1.6624063 0.97345775 2.6961071 0.15258393 -2.8174584 -3.1793303 -0.41922513 -0.24696404 -0.09413287 -0.55521184 -0.72745514 -0.76818794 3.899636 -5.569948 -3.3225472 -6.0817575 -2.5394933 3.993919 -2.2398796 1.5307913 4.345815 0.9676982 4.8042674 4.549548 -1.1255465 -3.5312111 -0.005498825 5.981915 -4.202558 10.402162 2.9770808 -2.8660982 3.9512496 4.645013 -1.0292139 -7.4849176 3.6079452 4.156589 0.23519143 -1.55154 -0.29735535 6.4903526 3.8674705 -3.3804233 -3.745395 -3.77137 3.477147 1.748928 -5.3648167 -3.5591934 3.4441562 -7.205377 0.49106956 2.7575474 -0.43188184 -8.24276 3.277186 -1.0272142 -1.9792044 2.24725 2.004844 2.7102518 -5.371613 -1.7155108 -1.4768653 -5.7987475 -2.9918225 3.9538536 -2.2888691 4.14088 4.6801825 -1.0263407 -0.7423136 0.7306373 -0.365237 3.0262642 -0.4710743 0.41652077 -2.038042 3.2320828 3.0487292 -2.3341904 -2.395707 1.3389196 -0.39256623 1.3737806 1.0205913 3.8057847 0.14466289 -1.049044 3.4731102 0.6909864 1.0350237 3.4687 0.19142282 -1.9790742 -2.6195223 0.64089006 -1.5639138 -2.2520332 -1.8511137 2.7530928 -0.7977964 2.8929682 -2.4983175 1.7040951 3.8781543 -1.844227 1.8780802 -1.1885295 0.47563982 4.8478336 0.6342598 -1.9596696 2.9668844 3.2374349 3.822786 0.8744939 4.95977 0.59589535 3.5947027 -1.8520734 0.79656696 1.432523 -8.219571 -4.118128 0.4927155 -5.8019786 0.81709653 4.3447366 -4.4999447 1.4695319 -0.049219795 -2.245253 3.550072 -1.0068024 -5.007767 1.9411267 3.000519 2.338436 -0.260606 3.172418 0.7819912 0.8878871 -1.4167321 0.9941108 -2.6715088 0.8813666 1.6910573 2.4596508 -0.365236 0.06304269 1.1065325 1.3584776 1.2141513 6.0159645 1.0396559 -2.8555002 -0.8445258 2.1964617 -1.7325374 0.607931 -2.1580422 0.02427806 -0.7159504 -5.3547335 3.9609718 -0.7214315 2.8302636 -1.1801325 2.0868883 2.9026828 2.5823305 0.30506992 -1.3851557 2.4909966 1.8556664 7.147334 -4.6316385 4.8658886 0.6621217 3.193341 0.031650838 -3.0857642 -1.9376286 -0.1291771 4.8833866 5.2039824 0.39819914 1.4137151 -0.82631785 1.3782043 -3.8388715 1.7946377 0.29003182 3.4517994 -5.167348 -0.27038306 -4.225792 -1.3287599 3.0314186 -2.6258125 0.51668423	Atraton is a diamino-1,3,5-triazine that is N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, an agrochemical and a herbicide. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine.
25244188	0.77624935 4.1391406 1.5930705 -5.940024 -0.62166905 -4.8419247 -6.456409 2.8039567 -7.3830423 5.891353 10.173092 -7.8133874 4.0622716 6.95378 4.003833 -1.6686801 5.2444806 3.8358696 -10.173023 3.1219053 -3.1476336 -2.320898 0.30163074 -10.643826 -3.2346175 3.6946447 0.48129064 10.936136 -5.488266 -3.4288955 0.3769243 -3.789424 -1.0744987 4.571221 7.353563 5.7836757 -1.3401176 9.177894 -0.94406784 2.4990406 -0.01741527 -7.192258 -0.670938 -3.6486008 -3.3864722 -1.7175225 2.4532738 -1.4939977 -0.70020425 6.4040995 7.754918 2.3658218 6.2440143 5.6515055 1.1272179 -2.5504405 -3.4863229 -0.17376044 -0.46991202 -2.7574482 -2.5560436 -7.401626 -2.9747794 11.092062 4.861834 -1.0372565 0.2793334 -1.6930095 3.911634 -4.031731 3.840386 -1.727586 -2.4690971 3.604898 -2.2663276 0.35222214 -4.985673 10.369051 5.8954086 5.2345614 -2.9651406 -1.0744861 1.7455258 6.4401965 2.2816834 -0.34178787 -1.1057403 -1.5942756 12.169302 -6.5785894 -0.0046082437 2.129863 5.542944 -2.0721397 0.67775846 -1.8352253 0.48867506 0.056077614 0.07752852 4.370624 3.6897764 -0.9727208 -6.5229974 -1.5183853 -4.9250746 5.6958766 1.059866 -2.9823542 4.890304 5.5778923 -4.2924423 0.27695167 -9.359451 -2.790205 1.0297508 -1.2871726 -3.4944663 2.6089168 5.5899363 8.846941 10.824109 1.189495 -1.1662045 -0.6063323 9.123905 -15.55515 6.309556 9.733174 -3.6770523 5.2820253 7.6237106 -6.7159967 -6.281642 0.9965477 8.955505 -0.8044982 1.8932941 -0.31654418 9.740995 4.236348 -6.048475 0.14230584 0.9861272 3.7106693 10.394043 -13.721091 -3.8169522 6.7744017 -9.157034 1.9799361 3.553687 -2.489353 -11.636397 3.265017 -2.8157477 3.485944 2.1837366 7.504591 10.922239 -4.8653264 -7.8220377 3.9077487 -1.916674 -5.279021 9.862311 0.6137477 4.638332 8.856569 -2.1221926 2.9055548 0.890439 4.7450256 0.9228288 -0.32676443 1.178851 -0.83205205 10.379361 1.6728833 -8.063123 -3.2684672 3.2425776 1.9273791 -5.1449227 -1.7261716 8.850472 0.5067581 -6.2652116 0.12649478 2.9982944 6.1161165 4.3789735 6.382574 -0.48182267 -1.3566061 -1.3798954 3.3488493 4.413042 2.4174085 5.1584034 1.1842022 -1.2701179 -2.2154286 3.6307738 0.5435638 0.04869169 -5.855258 -0.8388257 -3.6863174 2.5940816 -0.13808042 -4.1474004 4.6969614 4.9691052 -7.6140122 3.8402455 -3.036499 -1.3539371 -2.3403025 5.0116873 -4.356424 -1.0058923 3.1916811 -6.5454674 2.392891 -15.271782 3.48842 -1.8942577 -2.8740022 -4.2699485 1.3638318 3.1712117 4.683859 0.8795039 -6.0656867 0.49770552 0.7446622 6.494834 -0.79008627 -3.5310874 -3.294261 -0.66457355 -3.2031708 1.7865511 -2.6070435 0.33118853 2.9148293 1.0292194 -1.3893752 -3.7460606 8.465596 4.674618 3.655938 1.6467555 1.037914 1.3683027 -4.1271873 6.847913 -6.1120787 -5.574089 -6.6335793 1.9809737 -4.935551 -5.271278 -2.1673005 -2.5379782 0.8787805 3.510185 -3.1490061 5.624888 1.296076 -4.5051813 -3.7711205 -0.26181656 6.027268 2.7498198 5.7856226 1.0166136 4.3374205 7.019017 -4.708256 -9.552856 -1.6008668 -7.3140078 3.2115319 8.256011 2.2452369 2.8152075 -3.4194522 7.545488 5.2963967 3.7525861 2.1900198 7.0525436 0.08771996 4.0940185 -2.6862068 3.4527774 -1.1779785 0.8758497 4.767368	5-(pentadeca-8,11,14-trien-1-yl)resorcinol monomethyl ether is a phenol compound having a methoxy substituent at the 3-position and a 8-cis,11-cis-pentadeca-8,11,14-trien-1-yl substituent at the 5-position. It is a monomethoxybenzene and a member of phenols. It derives from a resorcinol.
56658113	3.5358782 7.7343845 -1.4862447 -6.689851 -10.123817 -13.622958 -10.79554 -0.99303603 5.26628 8.919825 13.197464 -4.840059 2.2301848 8.221842 2.7514474 -0.7636425 11.632454 -1.6500155 -18.665508 5.1952066 -0.86639225 -16.300282 -11.593222 -3.977136 -11.62362 -5.1532836 1.3933878 21.652996 -0.1286937 -9.607946 1.3958365 -5.8894258 -3.3141916 7.3059726 14.161609 1.6543592 -0.14927083 10.778038 1.5310358 -1.9471048 -5.1439643 7.6845536 9.340634 -9.573601 -2.643562 -8.014401 -1.0506446 -0.63660836 -1.0172943 8.361813 14.1700945 -7.651003 6.4062138 2.6172907 7.639403 4.7840915 -5.398996 3.2850792 -4.0182276 -2.008857 5.0341945 -7.069382 -2.5686908 19.323868 -6.1721926 4.285075 8.39993 0.7495804 8.119937 0.527581 -2.798454 6.6644564 -13.568821 3.1101947 -0.09696684 -1.7094715 -13.040766 15.724627 5.3895736 10.63726 -10.015408 -1.9405977 1.1312916 12.056815 1.893337 -11.728651 6.4624825 -3.1509228 22.175453 -5.262615 0.3230079 0.58957213 -1.204116 4.8545375 -8.743047 3.3749006 6.446859 1.7386706 -2.7918115 -5.607793 8.541742 -10.375803 -13.459524 -5.232996 2.3889902 5.2044196 -4.3454437 -14.345473 -5.1950874 13.371337 -5.515608 -0.9857943 -3.434846 -2.5007446 11.164796 -4.6602993 -2.5342813 5.3278284 7.1390543 9.148119 1.6568937 0.59648633 -1.5966519 -1.8665572 6.768184 -20.36745 17.919836 9.579151 -1.4643515 12.347069 7.1675444 2.9263558 -17.141338 12.308561 17.142595 5.6879544 3.3845155 5.3891926 18.538511 11.588443 -3.2093904 -0.09323493 -5.9080467 3.0309243 6.682795 -21.233002 -6.2758846 8.56412 -8.490627 -2.583679 -4.88711 1.8738954 -14.408839 5.0800266 7.275382 0.63982177 10.186545 9.744061 13.395945 -7.192075 -15.25819 4.25459 -4.063936 -10.870924 -7.2769737 -3.736421 20.80222 11.305736 -18.46398 0.85003376 5.408076 13.839645 2.0413322 7.1096234 -7.664174 -5.7990675 7.72725 12.364818 -5.1999416 -3.6487975 -2.44898 4.2779384 -16.187696 -1.0618069 2.383267 0.29642367 -12.32033 6.6828537 2.2240064 3.021603 10.129692 11.440533 4.452065 -3.8271065 6.90536 -1.5353765 15.545526 -0.5971456 2.113399 7.4796414 -2.7111177 -0.5360116 3.5524416 13.1369705 3.6516223 1.9443097 8.921672 1.3519844 6.5240393 8.589803 0.098882005 -3.677563 -0.8006724 -12.33461 1.9469728 4.8317003 -2.4477193 -4.3179054 4.5384483 7.114307 3.6223223 0.16021208 -7.485883 5.0728655 -6.343774 -3.4160042 -3.6234553 4.3841476 1.9756668 6.847277 5.068311 4.67901 2.862066 -5.8572607 4.501631 6.8496275 4.7614346 -2.5949738 -10.174421 -8.332311 -4.415608 5.3706 -5.1381297 1.5535045 -4.0941653 -7.0053024 -0.90845895 3.5981402 -8.975902 -7.3570485 4.8347735 1.9771764 -3.3518639 0.82939726 -0.875635 3.6989572 1.3002992 -3.5439901 3.2789302 2.6015859 -4.4548187 -3.071386 -2.5917926 -3.4033 -3.637754 -1.4378495 -0.82286495 0.76859266 5.63964 -5.0609145 -0.89014214 -6.24472 0.6537724 11.393916 9.711031 -2.1549087 -4.5864234 -0.3981077 -3.0142438 -2.5472221 -16.007015 -1.2391572 -3.9963999 4.535514 1.7609265 -4.432373 -5.6249185 -3.303984 7.0257874 4.4640245 9.749125 2.1993523 15.338921 -1.2534388 -1.7577447 -18.873474 2.874565 -1.4444805 3.224107 9.829587	Ajugamarin A2 chlorohydrin is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a neuroprotective agent and a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol. It derives from a tiglic acid.
199	0.35418418 2.3268514 -3.2465706 -0.9489335 2.9801583 -3.7745953 -4.726439 1.9197606 -3.7976756 4.042361 1.5371357 -5.788088 -0.16159701 -2.6458795 -1.92301 -1.4286149 0.5805633 -0.796832 -6.4230556 0.62315285 -1.3928542 -0.008607745 -1.7401848 -3.5907688 0.12827787 1.5991801 -1.291555 2.656781 -2.8677726 -2.9719594 -0.02451168 0.26892012 -0.03021726 2.5512602 1.4943649 -0.6470115 -4.598672 2.5103252 1.0515912 2.4067025 -2.238177 -1.0101048 -2.1415658 0.7079452 -4.8272004 -1.1246457 -1.7775201 0.27482608 -1.8440173 2.0396829 -0.10516802 0.5361261 0.723123 1.281141 0.6254544 -1.1897609 -0.16956775 -1.3635632 -1.4779125 -3.1798615 0.45042825 -1.8226839 2.921124 2.1960654 -0.19701962 1.5846722 1.4959183 1.8901522 -1.4035993 1.448737 2.1064668 1.3537738 -4.5265975 0.66011584 -1.4745319 -1.2668765 -0.64023304 0.80708855 1.5313387 4.3871136 -3.0380545 -2.0376086 -4.150653 4.645641 0.790295 -1.027423 0.88182306 1.7893806 4.3783884 -0.83205247 -0.8387471 2.1700249 -1.9355462 0.8269765 -1.7864463 -1.1828185 -0.9003041 -2.4598203 1.3539233 3.2078073 2.210753 2.2460272 -1.9332536 -0.0676933 0.8633894 -0.6732986 2.829397 0.07699673 0.3483364 2.5098207 -2.5795443 1.8478417 -2.9088936 0.5052788 2.8187544 -2.3630612 1.8709096 0.04060757 0.67387754 2.668348 1.727284 -0.28992516 -2.8354485 0.5864387 -0.69787717 -2.7636094 3.1989555 4.3499928 1.831301 1.8332543 4.9341846 -2.0611002 0.40974915 3.3290172 0.8327406 -2.6898665 -0.47523645 1.274137 4.8847017 0.5029689 -1.296747 -1.2383063 1.7147785 1.5269003 4.2736015 -3.2974107 -3.1897867 5.94778 -5.615781 0.52186024 2.513766 0.97306436 0.72331107 0.06524927 -1.2027266 1.5345502 3.7719753 3.6657183 4.1516476 -0.62639713 -3.314414 -0.70042294 -1.7071298 -2.1604264 2.9886072 -1.2496818 4.539725 2.0527995 -0.5176367 -0.1016829 -0.93827504 1.7009172 0.83717763 -0.07964753 0.6856014 -1.8249682 4.247304 1.7583793 -4.6434107 -5.937802 1.4371071 -0.53296816 -1.9363353 -2.578313 3.7441857 2.2910051 -0.32251412 -2.0692549 2.9543855 2.6773903 5.453868 3.7190022 -0.23513025 -0.13770324 -4.1280217 2.311029 0.61665064 2.015562 2.514188 -0.5951961 -3.146988 -3.749347 0.77331126 1.7031546 0.5686788 -1.6863538 0.4661684 1.8013558 1.1607695 1.0807521 -1.7570823 1.6617509 1.5034744 -2.6018832 0.93563193 1.161118 -1.6212544 -1.0966158 1.767273 -0.07438667 -0.19955252 -1.1694393 -0.59921217 2.1045082 -5.970015 0.88840294 -2.5846221 -3.119241 -3.7158642 2.080145 -1.7215667 0.20292552 -3.393115 -0.05715617 -0.08570914 3.584221 3.6288862 -0.63563496 1.09217 -0.57286453 0.79155797 -0.021148734 0.60722435 1.2514759 0.11468223 -1.1350498 1.9603006 -0.38485247 1.2582569 3.157387 3.019404 -1.2588062 -1.7381054 2.746954 0.8079998 2.3744528 1.2635689 -5.3029733 -0.47884426 -1.2005942 1.6159616 -2.5910554 -0.66038597 -1.8568836 3.0622945 -0.36185685 0.85352093 2.179179 2.1554637 0.06685537 -4.5419083 0.60150945 1.9468268 0.10723056 0.0035547465 1.8499821 -0.399162 -0.609674 0.97772455 0.31436953 -0.4698492 -4.2592807 -0.44596362 -2.6706753 3.3734026 -1.6439636 1.6247269 -0.0004323721 -0.029011592 -0.8930036 2.7368252 -1.4862036 1.3962709 0.06626532 1.4367943 -3.309818 1.8060095 1.5522937 1.0323861 2.9757006	Agmatine is a primary amino compound and a member of guanidines. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of an agmatinium(2+).
104786	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Chromium-51 is a synthetic radioactive isotope of chromium having a half-life of 27.7 days and decaying by electron capture with emission of gamma rays (0.32 MeV); it is used to label red blood cells for measurement of mass or volume, survival time, and sequestration studies, for the diagnosis of gastrointestinal bleeding, and to label platelets to study their survival. It has a role as a radioactive label.
25203244	4.0974665 5.422278 1.2778535 -2.6062753 -3.7253346 -8.79644 -8.581288 -2.8363807 -0.03326881 4.776327 8.298252 -6.515128 1.2767618 10.001639 3.737529 1.253922 10.170873 0.9519814 -7.550206 6.694887 -1.8742411 -5.038791 -5.7168727 -3.3756204 -2.5418353 -1.4313045 -1.1848149 9.667836 -3.7401752 -5.448291 1.0594233 -4.289293 -0.7450204 6.1835485 4.994472 -1.2650492 -1.0737815 7.066665 -1.6999925 -2.3339865 -4.0447006 3.2112353 7.5499096 -6.2051916 1.8363442 -4.8225517 2.430255 -1.6731052 -0.3491829 2.9759145 8.307046 -6.5945034 4.0182357 1.5551196 -1.6861435 4.666885 -4.7688246 2.3265111 -4.670293 -1.2123128 4.1123805 -4.5264077 -5.746851 12.693851 -0.72548586 -3.3358228 -0.1542452 1.6211823 -0.34382147 1.7323564 -3.9563367 -0.19120613 -3.9961252 0.21732599 3.1943083 -4.030562 -4.151578 12.37013 6.3360615 9.472368 1.837975 -2.8811643 -2.0127623 8.787626 0.6990215 -7.094378 2.502641 -4.256529 12.310954 -3.482982 2.8562267 -1.6198771 -2.0851777 1.4678122 -1.3183144 7.5495443 -1.0542672 2.6288655 -5.628095 -0.6962793 0.35621306 -7.4455576 -8.693636 0.8791796 4.884741 4.7446504 1.1510085 -10.2453375 -3.8612738 7.2933817 -2.6974437 -0.849503 -1.2409787 -1.3908122 12.947752 -3.2648013 0.003200017 0.8172821 5.131782 4.7135434 1.713684 0.64437264 -5.768871 1.0143535 11.044993 -12.422184 8.983263 4.6850805 1.0567734 7.5269527 1.5410442 -0.21290581 -11.257376 4.100425 11.146079 5.699201 2.2259357 1.3860204 6.5818567 7.336785 -4.4904666 0.8131919 0.7086853 -0.9154833 7.49905 -6.0743165 -5.9004393 4.757178 -3.2830114 2.623071 1.6223361 -1.0034713 -11.805719 1.7095809 0.45616823 1.5266137 3.5169535 4.652323 6.1624618 -4.122599 -4.87967 0.19161269 -6.6217794 -3.214821 -0.575124 -2.3843842 14.620432 6.1533055 -9.010426 -3.2191117 1.5415977 7.4529414 5.094662 0.29239857 -0.08587004 -1.039431 3.5836158 6.4984016 -6.1012974 3.2284837 -0.95159036 2.6480215 -8.862538 -3.7839544 6.238634 -4.3239737 -8.976487 6.453798 -1.0118096 3.6492863 9.231159 2.137045 0.38857168 -2.6686833 -0.4927412 -0.067980826 9.093619 -1.6044548 2.1402059 3.8240566 5.4887476 -3.9812336 3.2730072 4.9546432 4.4693007 2.9530814 4.5801644 -0.7496063 3.8003838 7.288007 -1.4936485 1.9326141 -0.92745227 -3.7744012 4.0638704 1.2798618 -1.4442264 -0.39317873 0.24178609 -0.17597967 7.2554626 -10.057082 -2.834646 -3.203677 -6.405688 -5.5501466 1.01898 -2.4127526 3.3159904 1.2885897 6.0295944 6.149628 3.930213 -2.9465163 1.0417172 2.425975 -0.5725135 1.856242 -4.998602 -5.117998 0.44454175 -4.6240735 -5.3554273 2.3009546 -5.4976964 -4.8577633 0.33352005 2.7589166 -5.572578 -2.2708638 3.6781466 5.785244 2.2596586 -0.7041321 0.5711988 3.6880176 1.2832608 -5.212956 1.4634625 -3.736204 -4.0480595 -1.5893934 -7.3960333 -0.46703815 -5.9196987 -3.2572937 -0.7586403 -1.3452659 5.1140847 1.3991311 3.6852248 -6.674081 -3.2798045 12.764154 9.977137 -4.0259213 0.4883424 6.011899 -3.6555152 -4.377743 -11.968953 -5.38424 -9.322087 5.5743923 4.4536037 -4.2434144 -0.95127213 -0.40783703 6.0523047 1.2174097 4.442069 0.21161899 16.245848 -2.0797713 0.02228902 -9.84298 1.9730356 -4.245874 3.675141 7.4453983	11-O-demethyl-17-O-deacetylvindolinium(1+) is the conjugate acid of 11-O-demethyl-17-O-deacetylvindoline arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of an 11-O-demethyl-17-O-deacetylvindoline.
23786313	-1.3707137 2.5325828 -2.0521564 -3.5882957 -1.3655566 -7.701279 -5.9549665 3.4397979 1.70588 0.93842965 7.261566 -9.269841 0.038436875 11.7996235 6.581828 -1.4847094 7.1644726 -0.613672 -11.880461 4.820794 -3.2634008 -6.0852485 0.98235404 -5.7166696 2.1118965 -1.7718518 -0.8116964 7.1469803 -3.4207902 -3.9435399 -0.33375826 -1.5754316 4.0017056 4.9683394 0.983804 4.325468 0.17874148 3.2494843 2.1339371 -0.6675065 -0.94636 1.805961 -1.2254858 -8.404989 2.7624197 -1.7462733 6.9179626 -2.959255 2.2674797 8.274024 6.259859 -1.8615615 2.1618345 5.254617 -0.6925019 1.5564141 -5.3176107 -5.5633426 -2.92949 -1.1832091 -2.569207 -2.7250881 -1.9362391 1.8706472 -1.8133776 -0.90588737 1.4608546 4.0696235 -0.060179055 4.370331 3.308114 -0.6970135 -1.8324522 0.27973285 -3.0858657 -4.4471755 -8.189192 10.313444 8.958694 8.805436 0.91947275 -4.835351 0.14422089 1.6213299 1.5370111 -0.8332114 -1.9692378 -2.0175126 9.223321 -4.3848042 -1.8660675 -4.5182834 -0.8060375 0.9101001 2.0446012 0.8866166 3.0503592 0.75030684 -4.4754515 0.2741864 -1.8059074 -8.337636 -7.1418204 -1.2139012 4.9474444 1.3161383 0.45235857 -6.6475616 2.4088402 -1.0654852 -4.4441385 -0.59810144 -2.4104419 0.27192974 6.8659654 -3.3616357 1.3063556 -1.3884853 2.5950432 7.4108763 4.9024773 -0.20174156 -4.546041 -3.929309 6.9022417 -6.685993 6.380571 4.2244973 -3.9928877 2.3161342 3.6402369 1.4279124 -8.004589 2.291158 9.557505 5.2786207 -1.8053528 -2.9724903 4.273562 10.291128 -3.7036943 -3.605328 -4.196316 4.214992 9.839152 -6.3385167 -1.4316013 1.2320752 -6.04467 0.3035835 6.936048 -2.1970775 -13.704613 3.0160441 -3.4703734 1.8167489 5.5459757 1.7104466 0.95381963 -8.326968 -3.6621206 -0.12609296 -1.95075 -3.8095052 9.34893 -3.847358 10.229485 5.353516 -4.141674 -3.428814 0.8965791 3.528186 5.8284454 -1.5176443 1.3018636 -0.59349704 4.679235 2.7435231 -2.676583 2.7335382 4.773193 -1.731163 -8.233267 -2.7678132 3.1140945 -2.4094703 -7.029835 4.585003 0.03982498 2.3053555 5.004491 -0.5579949 0.17641602 0.4179801 -6.620605 -2.3658764 3.2197323 -1.920298 -2.3564806 -2.1446776 0.07620112 -6.3900933 1.0876966 3.8631566 -2.6470792 0.19856083 0.0057004355 -2.0302572 4.4826937 3.49325 -2.7188115 5.437369 -0.017312914 -0.21002194 3.898462 1.5086437 -1.3390478 4.548573 -1.3388357 -3.31886 1.2552431 -6.467755 -6.177142 -2.021012 -5.714863 -1.6947353 7.733498 -2.7587771 2.1673324 -6.237385 5.191841 10.5578165 1.4466333 -3.0828786 -3.5258474 0.38598114 -1.1998949 1.586122 -0.028355373 -1.8951515 1.264518 -4.808418 -4.9954185 0.70387244 0.6448181 -2.8586428 4.3020396 0.74063116 -3.657725 0.84700525 2.005719 4.9733973 3.3793197 -1.2239965 -3.729326 -0.39419764 2.4809186 -4.428974 2.5874555 -7.9259963 0.47696686 -5.3495736 -4.832417 4.9154606 -7.600694 0.50966704 -1.0177033 -0.2662457 0.84592444 4.9491057 4.477557 -3.9277718 0.4949947 11.28378 8.706708 -3.0704293 4.0816803 4.816896 1.4308956 -1.725312 -9.592038 -5.716768 -5.1911645 6.219159 5.290081 -4.9177217 3.3220747 -0.0709994 7.340788 1.0741506 1.6639881 0.61497426 7.373859 -2.8990357 1.5787531 -5.133509 2.421672 -1.7999676 1.7187 5.0588675	Methyl 3,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate is a member of the class of xanthones that is 9H-xanthene substituted by a methyl group at position 6, hydroxy groups at positions 3 and 8, an oxo group at position 9 and a methoxy carbonyl at position 1. It has been isolated from Microdiplodia species and Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a polyphenol, an aromatic ester and a methyl ester.
25062876	4.04366 9.878224 3.0397582 -7.892773 -1.6505222 -6.844146 -6.9319625 2.9464388 -9.600129 7.8187256 13.345687 -7.410669 3.8048224 -0.39764726 0.63598603 -3.664994 4.529583 7.2403574 -14.009163 2.06656 -2.3979712 -2.221884 0.9101182 -11.854184 -5.554245 5.857114 2.0315876 12.400186 -6.2288804 -7.1786804 1.0596813 -7.2477245 -5.206375 5.3457003 14.442261 8.570747 -1.8553054 12.974142 -1.1375556 6.552808 0.97586703 -10.41335 -2.6754847 -3.2166424 -10.14776 2.7642775 -1.1716366 4.224832 -3.118741 7.4603333 9.918933 6.790852 8.67299 6.5007057 3.9429047 -7.36308 -0.04845465 1.3370607 0.041421436 -5.2920136 -0.18673939 -12.604102 0.5442685 15.339235 4.3798804 1.2681297 2.7448251 -1.5752857 5.8946686 -8.232238 3.3156407 -1.5985308 -5.5586615 3.618431 -2.505417 3.5127034 -3.976158 10.550892 4.9252334 3.434661 -6.471969 0.35503235 2.9222765 11.726 3.1864874 -1.1712285 1.2500418 2.3908553 15.100617 -9.765077 2.8074944 3.9127185 8.499551 -2.9607143 -1.3583158 -0.68779767 0.31461695 0.8978427 3.7953057 5.561104 5.9527864 2.3806105 -6.913584 -2.2445638 -9.712993 6.014081 -0.6665948 2.114989 4.95407 9.020095 -5.469984 1.7372786 -12.745646 -5.2111306 0.060372196 1.8898643 -8.929935 8.644671 8.010018 10.563453 15.946994 1.9318242 0.48807305 0.07222947 9.444413 -21.17921 10.513033 16.095652 -4.446089 12.0806055 12.371206 -8.313578 -5.620232 4.561996 10.908325 -4.3788605 3.4708965 1.3945322 15.406539 4.4000797 -6.0933666 0.11444133 2.404459 5.5171614 12.617029 -19.392504 -4.6719813 12.787093 -10.296259 0.21384737 0.6791621 -1.1824052 -11.8293 3.1664493 -3.7200155 3.2223449 3.2163014 11.907226 18.590714 -3.8523223 -13.786619 5.417978 -3.1890402 -7.2114925 11.303482 1.4401923 5.93199 11.406696 -5.464271 8.512967 2.6980503 9.775011 -0.5882137 2.910137 -1.6589036 2.344153 15.820361 5.4436946 -10.664676 -9.187321 0.07802534 2.5595832 -6.394715 1.0148425 8.976262 3.4442885 -3.16324 -0.5648853 5.869303 8.723791 2.0883386 14.367595 -0.11248105 -1.1696783 2.8605342 5.233924 6.709611 6.43553 6.4310822 3.3742383 -2.239033 1.2745838 3.490417 1.7239566 4.572675 -6.9435267 0.29153362 -4.187442 2.253388 -0.9071366 -4.5916986 2.1241534 7.9004006 -11.298516 2.4253614 -3.0363348 -1.0047511 -6.981296 9.632854 -5.6772623 -4.626524 11.252479 -6.75852 6.192954 -21.180447 5.1270885 -9.064672 -0.1091412 -6.2042637 6.859419 5.7184005 2.7933776 -2.2509124 -7.2881036 3.3585 0.20127013 13.600791 -2.3622532 -10.070817 -6.0873766 -2.3397732 -2.0112324 3.4933767 -3.4613056 2.7432146 5.7191205 -2.0584435 -0.25835842 -4.6175833 14.347654 10.142388 1.636266 -1.4223329 1.7515447 4.790355 -7.104994 10.905691 -6.117825 -9.728045 -5.218341 4.867626 -6.695553 -2.8220437 -5.393286 4.693342 1.5295315 5.982932 -5.5225973 10.399412 -4.193599 -5.4218597 -2.7511618 -0.8656682 2.532918 0.5391168 16.942423 -2.5247276 -1.3264962 9.957818 -4.8775587 -7.9103403 5.4448266 -4.427456 1.1323018 10.715774 8.083894 1.9748698 -5.3730326 8.888218 8.724915 6.9961343 1.9883935 8.615784 -1.9994917 5.78355 -4.8595405 3.4343593 0.4591989 2.2935412 3.8319964	1-(all-cis-docosa-7,10,13,16-tetraenoyl)glycerol is a 1-monoglyceride resulting from the formal condensation of 1-(all-cis-docosa-7,10,13,16-tetraenoic acid (adrenic acid) with one of the primary hydroxy groups of glycerol. It has a role as a cyclooxygenase 2 inhibitor and an EC 3.1.1.4 (phospholipase A2) inhibitor. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
92779	-0.47893524 1.8013725 -1.2427562 -1.8833247 -1.889988 -3.8274248 -0.12164351 0.93360704 -0.8452299 0.39666203 0.7506282 -3.9952347 -0.030367296 0.8257995 -0.67207205 -0.47220704 -0.38047808 -1.4404708 -4.498755 1.603661 -3.287722 -2.9628513 -0.8494732 -2.8069918 -1.947351 -0.3650292 1.2489347 2.7181604 -1.3521125 -2.0099268 0.6681627 -2.0360167 -1.1242085 2.3690581 2.386125 2.0926857 -0.5780882 1.1824806 -1.4904761 2.5320632 -0.67794055 -0.4376669 -0.70320404 -1.1215094 -3.3786008 -0.30362105 0.3650598 0.8212816 -0.059568048 2.909077 2.287967 1.0130386 0.6944747 1.7738935 1.1635249 0.29665565 1.1877428 0.6884114 -0.41910192 -1.9160469 -0.6379576 -3.4511812 2.484508 3.697529 -1.5146385 1.0699474 2.931046 1.3295714 -0.12384965 -0.2794932 0.5992659 2.8495142 -3.0448034 -0.4588559 -1.3250986 -1.011249 -1.9536375 1.0855082 1.2649797 2.6163745 -1.8446018 0.18636712 -0.67714095 1.9699419 1.3397785 -2.6813686 -0.18932503 0.9992516 3.903911 -0.5427319 -0.83952945 -0.6821736 -0.2550096 0.6721921 -0.2106706 2.573148 -0.29691744 0.76611495 -2.1031756 0.8829638 1.3114505 -0.23641968 -1.6091946 -1.6483319 0.08132892 -0.60089743 -2.723482 1.6102034 -0.97481835 0.96408784 -1.2437394 -2.3734114 -2.3426216 -0.01971097 -0.32101262 -0.56347746 0.2571392 2.3202424 0.8206243 2.7042525 0.85391665 1.5023938 -1.6421928 0.28268433 -0.16077077 -2.346449 3.290166 3.9131017 -0.91708565 -0.2945484 3.9688635 0.021417275 -3.1312618 1.4878045 2.1355014 -0.51415914 -0.8533258 0.55568767 5.1141105 0.12277487 -2.0038986 -0.33801743 -1.3667775 2.0230443 3.2956817 -5.1031814 -1.2534171 1.1506795 -1.4215634 0.09781623 -0.65459 -1.3819299 -4.132359 2.2418673 1.0096847 -0.75143725 1.8092728 2.1601992 2.322267 -0.75050527 -2.2526233 0.86287 -0.5737466 -2.5968459 0.054765314 -0.8894334 3.8815339 1.1751413 -1.3323386 -0.24240226 -0.9451431 3.8567517 0.77704304 0.64795744 -1.4426363 -1.347257 3.884174 3.8093042 -3.8838158 -4.8632703 1.5237952 -0.807826 -2.7188988 1.3339577 2.4072993 1.1366811 -1.7368768 1.1018863 1.4692421 3.1546319 2.2566705 3.3134916 0.7610659 -2.157842 0.5684048 -0.30587533 1.481853 1.5605212 0.57395905 -0.29559067 -0.76243937 0.7065538 0.54960126 1.9121985 -0.41360977 -0.57930946 1.1958226 -0.09959099 1.999872 1.0506076 1.6712986 -1.2415167 -0.77580434 -0.28084677 0.31318706 0.7559741 -2.1214764 -0.7854797 1.798701 -0.6393645 -1.1659273 0.7922144 -1.2826971 1.6567309 -4.244753 0.1269351 -1.5450869 2.3778093 -2.180285 2.4011567 1.1900697 2.0484324 -1.577983 -1.002094 2.1307187 -0.7555864 1.1170834 -0.1857644 -1.8842957 -1.2395546 -1.6030427 1.7019478 1.1536865 -0.15830421 2.154179 -0.41666442 -1.0665132 -0.63937885 -2.0879385 -0.08641564 2.2727013 1.1066282 -1.0481529 1.7421124 -1.025668 -1.1083624 1.4220214 -0.54543406 -0.12613586 1.4812753 0.7715846 -1.5362397 -0.8656996 -0.29678395 0.23116392 1.4290291 1.8333652 -0.20471275 1.7899585 -1.4159995 0.7927018 -1.5355202 -1.1382504 1.2324097 2.7886844 0.88138497 0.09032546 0.17929201 -0.23353969 -1.1232342 -2.9135923 0.92800415 -0.14226958 1.602349 3.4583044 -0.26492566 -0.79071605 0.39410228 2.045658 0.9387304 3.2625587 -0.28247505 2.7111104 -3.4795854 -1.8323288 -3.4860432 -0.7950917 -0.21866728 1.3775694 1.0104815	2-hydroxy-4-methylvaleric acid is a valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position; an alpha-hydroxy analogue of leucine. A bacterial metabolite, it has also been isolated from amniotic fluid, was found in a patient with dihydrolipoyl dehydrogenase deficiency and is present in the urine of patients with short bowel syndrome. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a branched-chain fatty acid. It derives from a valeric acid. It is a conjugate acid of a 2-hydroxy-4-methylvalerate.
5367459	1.6151158 8.037155 3.5100322 -7.791464 -1.7542527 -6.9857335 -5.560798 1.5294826 -8.034136 5.9945736 11.379784 -6.928102 2.2358863 0.11457124 0.52690893 -3.1422272 3.55956 5.874119 -12.402758 2.7082255 -2.553404 -1.760408 0.7525085 -9.67152 -4.175006 5.1346645 1.2835296 10.348162 -4.39495 -6.124254 1.4980799 -6.712547 -4.3117814 4.434002 12.721608 6.9649277 -2.6985862 11.321559 -0.1591343 5.5784874 -0.25867158 -9.089704 -2.1138594 -3.2471097 -9.221062 1.491987 -1.111726 4.2762456 -2.9822505 7.755314 8.579176 5.0981345 6.998798 4.8627014 3.8815832 -6.1196985 -0.34272733 1.1802479 -0.9048055 -4.4597254 -0.693544 -9.932832 0.7012863 12.406305 3.0213556 1.2443632 2.6055539 -0.046714187 4.7804737 -6.722042 1.9526733 -0.032123238 -4.111944 2.9556158 -2.1614301 1.8030212 -3.2991006 8.697929 3.4181292 2.374829 -5.386004 0.03777182 1.1242386 9.080353 3.5816102 0.019731786 1.59428 1.7854649 12.71033 -7.917285 2.8722894 2.9878964 6.7869415 -2.0286589 -1.151776 -0.5790044 0.5203167 1.7409103 2.5697036 4.331824 5.586139 1.9036866 -6.165213 -1.5944726 -8.326893 4.6353908 -0.2729532 2.0604327 4.18438 7.890551 -4.935319 1.6401722 -9.816734 -4.7463098 0.9499558 1.23721 -7.3435206 6.860537 6.4089584 8.596397 12.931094 1.7137613 -0.87369233 0.14920886 8.014453 -17.786894 9.971219 14.129168 -3.0985646 9.724704 9.944632 -6.3135104 -5.384538 4.683084 9.756281 -3.1450827 3.7333386 1.4304963 14.091021 3.9223115 -5.7704687 0.20758078 2.7853682 4.835278 11.344367 -15.880288 -4.286754 11.531819 -8.923683 0.28123063 1.1004629 -0.8570423 -10.319952 2.571749 -3.228436 2.5298133 3.4485 10.128845 16.101757 -3.4247239 -11.1278305 3.7526634 -3.2997773 -6.141091 8.692799 1.0326517 5.9749084 9.323417 -4.682132 7.363233 2.5199635 7.9208727 -0.43390676 2.6037557 -1.782031 1.1235747 13.855722 5.382795 -9.244746 -7.874222 -0.11115202 1.7866545 -5.325809 1.2801579 6.986093 2.3732288 -2.5933006 -0.1278363 5.2758493 7.22216 2.7465796 12.433918 0.14693323 -0.80931807 1.6624664 4.2320695 6.0076566 5.2518644 5.403652 2.8232665 -1.8454694 1.0047517 3.7475467 2.480076 4.299689 -5.909553 0.44328305 -3.5069475 1.7803556 -0.10819763 -4.059459 1.6674116 6.019075 -9.020863 1.4391143 -1.5537617 -1.5752186 -4.9789724 8.472024 -4.429485 -3.7589805 8.712871 -5.8229074 5.9845586 -17.169813 3.971768 -7.698195 0.368549 -5.732992 5.722086 5.063807 2.405752 -2.7890568 -6.1607056 3.054568 0.7143693 11.613382 -1.3445083 -8.784032 -4.0685096 -2.167528 -2.1809363 2.6684656 -2.9913182 2.1023016 4.363915 -1.5235295 -0.6871472 -4.234482 11.307933 8.674677 1.411754 -1.9092228 0.8153871 5.108212 -5.73592 8.807281 -5.105651 -8.125888 -4.2403564 3.0008786 -6.0453033 -1.5589949 -3.5653896 4.2595854 0.7132169 4.8558664 -3.6855395 8.839464 -3.7706375 -5.049356 -2.3455482 -0.32713833 2.207411 1.1454856 14.719874 -2.1219382 -1.8361733 7.9173646 -4.3109303 -6.3241577 4.5330653 -3.096202 0.8012891 8.719097 6.3315496 1.2356447 -4.785569 7.5483346 6.517724 6.0217323 1.3200767 6.958943 -2.1474519 4.640387 -5.4621716 2.6875653 0.079142734 2.3361747 3.6228	2-[(9E,12E,15E)-octadecatrienoyl]glycerol is a 2-monoglyceride in which the acyl group is specified as (9E,12E,15E)-octadecatrienoyl. It is a 2-monoglyceride and a monoacylglycerol 18:3.
449043	-0.9614052 13.114555 1.6121898 1.1877763 2.5668104 -23.332151 2.4866838 6.31052 13.960967 4.127106 3.6251516 -8.409593 -7.033827 11.979746 3.363526 -3.340463 6.2653694 -4.602149 -26.944548 14.359302 -9.785675 -15.622063 -14.340003 -5.9698124 -10.381709 0.41859868 0.7348767 9.169765 -1.3332337 -9.2523 0.41970378 -0.86377174 5.1032906 9.738844 18.011702 2.8064926 0.26985508 9.805807 0.9180878 -2.663689 -9.245528 7.3742895 -2.4980428 -3.6590798 -9.400237 0.5050717 2.8937259 5.003989 -0.2974621 13.749124 13.54146 -3.8324184 8.67678 5.4837184 14.642969 -4.159314 -4.1260366 2.5102575 -7.75441 -4.7363515 3.9956484 -5.7321467 5.6091595 8.057251 -7.6703715 2.2179546 3.9368236 4.555455 3.5508654 -5.0783377 3.2952507 6.5031705 -14.603722 5.961952 -0.46698928 -3.647463 -18.571724 12.523157 1.7080666 4.525665 -7.7190685 -10.63714 -2.7924972 3.372166 0.9392252 -2.8643544 12.766209 4.781954 10.165038 -6.805182 -2.7306232 -2.1148374 3.5437365 4.230391 -5.3660545 -1.792227 12.012259 -0.540458 2.2389655 -3.0163414 8.320924 3.1007254 -16.544687 -2.1668024 7.442212 0.6567005 1.7621049 -0.79077685 3.0606904 11.383344 -10.979425 -0.49550968 -0.7200183 -1.6966721 16.495476 -6.9793825 -2.4617953 1.8971257 11.907979 8.871624 11.552807 1.1395687 -19.556152 -3.365953 9.322219 -18.768198 21.42081 11.36268 -7.3091025 14.019035 4.121768 5.8602924 -16.82495 17.238314 26.553741 2.747285 10.095493 -0.69857407 18.953491 17.34098 -2.6079638 -2.5188296 3.3310907 7.939776 26.067196 -9.1974745 -6.0768595 21.640146 -15.374247 2.2506425 13.095255 3.3724582 -20.12976 1.9755573 -0.8986696 6.308228 20.227268 12.82393 19.121677 -8.102378 -15.476661 0.81567585 -18.247723 -2.9290988 6.199325 -8.271288 31.140444 8.121087 -13.366946 -2.4036372 8.929969 10.616459 11.83822 -4.89015 -2.047667 -2.9031467 18.488401 10.648653 1.810976 2.8913486 -7.6674294 0.72959197 -9.625696 -0.7082913 5.9535537 -4.4818163 1.9456083 -7.0034266 2.3683653 -4.882394 11.60555 6.498757 5.0464025 1.8273649 -2.754918 9.096653 4.373033 -2.3706043 -3.6477003 0.6471293 -4.378642 -6.6617966 8.043583 14.321434 7.827446 3.7966306 0.2540347 -2.9396937 4.716465 10.403818 4.6779103 -0.17476359 -6.033444 1.6353335 -3.238894 8.304424 -2.3359857 4.1888676 7.3050456 -5.3300414 -4.6230454 -7.7880955 -4.568646 7.037412 -6.5016756 -10.958176 -9.131124 0.44699705 3.4196563 -0.45750517 0.4411375 6.1284013 0.77224976 2.5655167 -5.25102 -1.2774613 12.142628 -1.6152164 -11.047719 -6.5504284 0.57191783 -4.2783737 -4.345064 -3.760976 9.541443 -0.820952 2.0808778 -6.8133903 -2.4350839 -2.120598 7.770991 5.815208 -1.2319239 4.3441434 3.6776114 10.456382 -0.47640774 -17.009533 -6.596595 2.425859 -6.0866566 -5.49244 -1.3139077 -0.25313097 1.4207613 -5.0167503 6.28385 3.6193469 7.0238857 -2.7500484 2.2757149 2.7945542 4.5414343 -2.6731124 17.415682 13.3568325 -0.4675179 -9.976753 3.895469 5.965604 1.2109547 -6.856928 -3.3347094 0.7733386 9.129241 -11.986662 -4.0111675 -6.41814 11.006632 1.1555423 4.591543 -8.178016 18.376068 -5.460684 3.554393 -13.613385 -5.480143 -1.2733293 7.2204127 6.6893134	UDP-N-acetyl-alpha-D-mannosamine is a UDP-N-acetyl-D-mannosamine in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-mannosamine(2-).
3081001	-5.8004165 2.2961483 -3.2848334 -5.6769257 -0.4369151 -10.172662 -2.8602283 7.4137945 -6.50429 4.646208 2.5803277 -10.4146805 -0.32352456 3.1736813 4.875357 -4.094421 4.6739283 -0.021556702 -17.435024 7.0268173 -7.879485 -4.628016 -0.27145457 -15.688256 0.41500583 4.7693524 -2.012456 12.673737 -2.6973758 -10.718652 -2.3121407 -0.7959843 2.779196 7.867752 1.3084257 7.498669 -1.26539 15.622751 1.0602705 3.7760372 -8.22506 0.5118461 -4.30835 -8.5846615 -3.770557 0.42156732 7.525222 -5.2742267 -1.2883768 8.021191 9.810593 -1.7420028 6.8557963 8.855423 3.0875306 -1.2699149 -1.1828847 -4.303341 -3.7686522 -2.765463 -2.9329185 -2.96556 0.95127 6.089888 -2.7596366 2.4358997 3.8281393 -4.3886943 1.6886728 4.596777 5.3174148 1.8805176 -6.522049 5.8322983 -6.603463 -2.8009586 -4.728446 6.2672396 12.968854 6.667932 -1.2097442 -7.9572473 -2.7473 0.3307049 3.6862323 -5.7032323 -0.20125926 7.2027316 11.317968 -1.9254414 -2.6364658 -4.108321 0.07172938 0.42052978 0.5029066 2.6411538 0.46378362 -7.096499 0.5215535 0.93808216 0.39425373 -6.772473 -9.736398 -7.1512213 -3.5028949 2.6186178 -1.6100521 -4.415732 1.16489 8.3134165 -8.617663 -0.31396762 -11.06275 -2.2265265 7.13786 -3.1968873 2.5892272 7.216854 0.16916063 10.807213 7.2138205 -1.4373134 -9.226181 -4.1512365 7.4401493 -14.766965 12.12839 11.709485 -5.70333 6.321315 11.740399 -6.1472154 -13.85834 6.4643526 13.629245 8.213423 -1.1629968 -5.1056776 14.777382 5.0645194 -10.036442 -0.49681935 -1.4164621 5.5795755 13.609059 -14.5224695 -2.607707 6.9112372 -7.6747327 3.8707354 9.570414 -6.9520054 -17.016842 1.102717 -3.3082113 2.5745983 12.556929 2.6110024 7.919041 -5.3021674 -10.630268 -1.8523912 -8.253254 -4.4422193 7.001928 -7.565426 15.419948 10.351165 -5.034228 3.1919274 5.094863 -0.18215832 12.8202305 -1.1141272 7.0033174 -4.3387833 13.054458 5.300275 -12.677857 -1.0454271 8.199529 -2.7800486 -11.081412 -1.3454844 7.516157 2.3942628 -10.69831 7.870064 -0.28827617 3.2764125 11.92152 1.6312875 1.691659 1.1207379 -7.194898 -0.68656534 6.745166 2.581768 1.3100401 -1.2733507 -4.9020147 -8.442488 4.1776156 6.245275 0.89320475 -3.8655612 0.1581915 0.32860494 1.6674787 6.5618258 -6.3411417 11.511927 5.31279 -2.2026966 13.777608 -0.9607289 -5.9551888 2.7899168 4.798394 -1.2764738 2.3895228 -4.125432 -11.65667 5.1252184 -14.06864 -1.0596797 7.507011 1.3749032 1.582943 -4.9710593 6.8324294 10.2788 -3.6759386 -4.611173 -1.3876958 4.469625 3.4616294 2.165863 -4.0701475 0.49588275 6.429875 -3.8849835 -5.4089885 1.7582248 1.3633182 -7.0983815 5.6547475 1.6367815 -7.8891373 3.7299294 9.177173 3.8031158 7.818986 2.2173226 -7.4360447 -1.9688239 8.323115 -10.60951 2.2063706 -8.644813 2.5959077 -7.9027057 0.2050634 1.9120548 -5.4327793 3.5503678 0.20859164 -2.2699776 2.858965 1.5479692 -0.69278073 -1.2957739 9.870481 13.17001 17.957867 -1.1703471 -3.9901118 -0.7551569 -2.442007 -4.7465854 -12.53244 -9.021102 -4.298179 -1.3045908 4.765293 -4.2993827 9.207061 -4.9066854 8.108871 -2.2304966 5.9299736 -1.63608 12.229785 -7.0216203 5.753149 -9.202365 3.0764773 3.2987669 12.67751 6.069639	5,5'-dibromo-BAPTA is a polyamino carboxylic acid, the structure of which is that of BAPTA carrying bromine substituents at C-5 and C-5'. It has a role as a chelator. It derives from a BAPTA.
12132943	0.86308575 7.4452667 -4.3776865 -1.2336354 -2.0896568 -6.2231064 -5.669929 1.4182017 -1.6593935 1.9218527 7.5394945 -5.910038 0.84936786 13.425092 4.1420083 -1.5909213 8.134815 0.55620706 -11.158579 5.121662 -2.3559315 -4.726303 -1.0247302 -3.8615081 -2.5344088 -1.2584033 0.61713433 10.896429 -1.8992966 -2.3226001 0.37726462 -1.6330917 4.4852147 4.844114 3.7425692 5.4488573 3.1917043 1.5674334 -0.75634354 -1.9708884 -0.86988723 2.3074372 1.0065131 -6.8503523 0.7410306 -4.3493366 8.093106 -6.540926 1.8769467 2.931168 6.1607027 -1.5194234 4.356535 4.2138977 -1.2607791 2.6986763 -5.125166 -4.4566636 -4.7836695 -1.0329369 -0.17390695 -0.9192927 -3.5521185 4.4364514 -1.3285692 -0.5242476 0.9883006 4.9069347 0.1397495 1.4368515 2.0790634 1.0519084 -1.8998111 -0.28656554 0.07645967 -3.0510817 -7.0119615 10.163639 7.9600663 8.471788 0.08230795 -4.99661 1.1046381 0.71182173 -1.2568579 -2.7094908 -1.809421 -6.1923146 8.600007 -3.3422043 -2.727342 -4.609244 0.7484239 0.5301684 -0.25331295 3.5319583 1.2769694 1.4109215 -3.6789632 -0.9172554 0.030281372 -9.8855715 -7.662646 -3.2539217 3.6194525 2.890417 -0.23343211 -5.2584586 3.194978 -2.0307143 -3.4899962 -2.4210496 -4.4294686 -2.983404 6.1460886 -4.4255185 1.4858438 -1.0382556 2.1471214 6.1261487 4.066894 0.51676655 -3.6990304 -2.2600682 8.737114 -9.077925 7.193577 2.043624 -4.013414 2.6873834 3.949675 1.1179497 -8.703532 1.6308507 9.64768 3.9027584 -0.51804405 -2.8648412 1.8768605 9.003805 -2.6441696 -1.6855869 -2.8694289 5.8008265 8.02642 -5.6531215 -2.2238882 1.6789653 -6.5535035 0.6958769 7.7008643 -3.9024174 -15.636817 2.977988 -1.6774178 -0.058758914 5.092742 0.33208328 0.62139064 -8.533191 -4.9079366 3.1773446 -2.086338 -3.4798222 5.890178 -2.0805898 9.4281225 6.699259 -3.206119 -5.9159617 -1.7413353 1.9078733 5.794782 -2.110392 0.4287146 -2.6708198 2.8418024 1.537854 -3.020549 2.3944151 4.98407 -0.9304979 -7.6313543 -4.056751 2.751708 -2.9305208 -6.520726 2.2569122 0.671616 0.3802825 3.3118956 -0.18955553 1.5722885 -1.0965277 -4.9456325 -1.0207279 3.6964684 -3.996818 -0.28056103 0.4072916 1.7543 -7.9947824 2.7440252 4.5851235 1.4240451 1.8478289 -0.5893177 -2.5532732 6.55112 2.387992 -1.151236 6.456658 1.0137546 -2.3268795 2.8952956 -0.20122018 1.457778 2.5367973 -0.10039145 -2.8303313 2.8484914 -7.724432 -4.994518 -0.121643275 -5.2827196 -2.1112237 6.5876555 -3.4313138 1.5971471 -3.59003 4.5574727 7.588287 3.8734598 -1.4711369 -1.5631015 -1.2001554 -3.3849025 -1.2948993 0.7817206 -3.4766128 -1.4108591 -6.7699413 -5.3322225 -1.1329039 1.0589708 -1.1494842 2.251012 0.9600022 -2.2482424 0.67983353 0.6546692 6.6741295 4.194618 -0.7784516 -2.8427384 -1.3131678 5.091791 -5.9179235 1.049491 -4.369413 -2.3192835 -5.2594805 -5.0288844 1.7785802 -7.7100487 0.9125085 0.19710773 0.9293308 0.80791485 5.057351 3.601837 -2.6689804 2.6703603 8.354592 7.3116646 -2.5865912 5.5049815 6.1224685 1.5030673 -1.4530618 -13.384 -5.709993 -8.42348 8.164032 5.4357743 -5.7415433 2.319693 -0.25014105 7.544537 0.26370224 0.27900383 0.76871604 8.682969 -1.4693466 0.98084927 -5.2725635 1.6466179 -1.0143915 0.47803164 5.311473	(2S)-8-formyl-5-hydroxy-7-methoxy-6-methylflavanone is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 6 and a formyl group at position 8. Isolated from Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and an aldehyde.
194791	1.1393739 16.309126 2.3551798 -3.3033068 3.806337 -26.45911 0.76838195 10.531374 10.146333 6.27346 7.016561 -13.962923 -6.2087665 9.197354 2.0537422 -6.030262 5.241788 -1.3297553 -32.38169 14.447372 -13.856039 -18.411253 -13.253862 -13.875632 -12.156831 3.787202 1.6580234 14.897199 -5.547052 -12.664672 1.3378736 -4.5267606 2.9374864 13.430623 21.862852 6.219413 -2.7873273 18.74388 -1.0140625 2.275466 -10.784747 3.2422872 -2.990718 -5.0715547 -15.883581 -0.58039623 0.95076394 7.344104 -0.15933757 18.488567 18.060501 -1.185393 11.878179 8.692364 17.43696 -8.537021 -2.3737836 1.7228453 -7.98481 -6.701582 2.9763737 -13.186562 7.150603 16.436905 -4.138426 3.1297092 4.3546267 2.853292 6.296788 -5.0460477 2.7347636 5.507201 -18.185877 10.578483 -2.334141 -2.726846 -19.86984 16.451918 2.8261516 6.543348 -13.218076 -11.280709 -2.0053601 7.853113 2.799712 -4.7331696 14.977335 7.049734 18.506927 -9.968778 -1.3149023 1.8894691 6.216659 3.986525 -5.0585203 -2.0708804 12.806309 -1.6096756 5.480232 0.7436545 11.751754 5.7069607 -19.875217 -3.6960225 1.8259529 3.6867664 1.8197578 -0.5258283 4.024177 17.755695 -14.009406 2.1336734 -6.460484 -2.161368 17.056131 -7.030958 -3.3530579 5.2630954 15.981543 14.006584 17.974066 3.6329894 -23.564278 -4.3975043 11.390446 -26.9434 26.646877 18.242477 -6.7443147 17.42711 12.213468 1.8162429 -19.961458 20.882605 30.581314 0.67004186 11.581151 1.4454573 27.040045 16.590307 -7.235079 -2.54127 2.0240548 11.069201 32.968876 -18.727247 -7.8019 27.436245 -19.61529 3.5029972 14.572625 3.4372613 -24.627474 3.7614696 -3.9576023 8.63444 24.549862 19.841356 28.156416 -8.120563 -22.113094 2.0677218 -21.582714 -7.744118 10.427132 -7.961613 35.60681 13.698797 -17.187492 2.1986973 11.295664 17.200037 10.805221 -3.4693127 -4.0572147 -3.3093946 26.85923 14.90351 -6.025244 -6.6727 -6.091727 1.363149 -13.2681265 0.31970122 10.458693 -1.641351 -0.8215418 -5.680425 7.004125 1.1914327 13.096981 15.023086 3.221793 1.9630928 -2.5396307 9.264851 5.8268313 1.5592391 -0.89601594 2.0943267 -8.923241 -7.847412 10.220017 16.896883 9.625771 -0.64099646 1.3669479 -2.5415113 5.5295324 12.223673 2.6211002 -1.5267358 -2.5787094 -3.8706112 -3.7846093 7.8912497 -6.8305387 2.2280357 12.604469 -7.745533 -6.8913198 -3.2682855 -7.534001 10.228714 -18.583624 -9.194885 -12.7089615 2.0119648 -0.687774 4.6944113 1.3449104 8.099599 -2.4918647 -1.6114211 -3.3918152 -0.5091654 19.590834 -1.7049123 -14.481572 -6.2778316 0.37542912 -5.145215 -1.1718392 -5.810045 12.664814 0.7991102 2.8975604 -8.581144 -5.7506127 1.772858 11.830953 5.774913 -2.3491037 5.3773236 3.3143592 8.356407 3.473968 -21.15734 -10.003128 0.8267494 -4.3956313 -9.554686 -1.2281798 -4.1184034 5.49213 -4.47147 5.7650266 -0.22872472 12.116391 -4.9912057 0.17297494 -0.32852095 4.9380264 -1.005861 18.892439 18.494448 -3.6552896 -13.423897 8.493225 3.0777888 -3.1602914 -7.343605 -5.1514106 0.53656703 14.414756 -9.462998 -2.1934264 -7.4811068 14.093045 3.1299255 9.992384 -6.4322267 22.644463 -6.560719 5.142156 -20.093983 -2.5920386 -1.7429545 9.338321 10.353681	UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetyl-alpha-glucosamine is a UDP-amino sugar having 3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetyl-alpha-glucosamine as the amino sugar component. It derives from an UDP-alpha-D-glucosamine. It is a conjugate acid of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine(2-).
45266735	11.217566 27.687769 12.4215975 -28.530493 10.6032715 -43.779713 -8.430728 26.371325 -7.964675 18.551182 23.949078 -38.637924 -6.5488763 -8.436145 -2.9474926 -18.89919 -0.6106347 12.084812 -58.34681 13.878636 -35.30292 -35.228176 -11.331061 -53.3493 -21.141903 27.781113 5.571858 39.981815 -23.262228 -28.633196 7.236079 -23.888533 -5.227048 33.519047 45.366714 20.817768 -22.80177 64.70583 -8.411102 28.391068 -27.406399 -25.64284 -4.5884576 -9.8379755 -44.914536 -3.228153 -7.765027 17.926287 -5.526118 47.51732 41.8943 9.290474 33.61679 21.720705 37.446392 -28.421257 5.23283 3.7555647 -8.872148 -14.656097 0.5194125 -51.240143 9.303709 55.297375 16.786554 5.3805804 5.857083 -2.841453 17.286777 -13.19226 -2.5781898 0.7371274 -35.77363 30.546227 -9.539552 -3.2301414 -28.734133 34.483494 5.0127373 11.815349 -41.30674 -17.707127 -5.3939357 27.206264 14.737625 -9.408412 27.590357 17.55519 57.32435 -24.064953 8.855643 25.247599 17.981386 1.5068424 -6.1067386 -5.3441052 21.20043 -3.157213 23.048561 20.141024 33.8691 19.17081 -35.81844 -7.642262 -24.22574 19.932417 3.1450133 0.3283891 12.319454 46.43425 -31.581448 21.733093 -28.085348 -2.7157297 25.559538 -9.23278 -10.001325 19.39496 37.980064 38.38949 55.012226 15.611205 -44.505825 -8.690724 22.960531 -74.737 51.317234 53.384933 -7.2588096 33.53708 46.944958 -18.235018 -33.242615 39.56578 50.18795 -6.1124654 24.98313 7.435949 68.105675 13.494149 -31.170742 1.1770389 -0.69403505 24.682201 66.74583 -64.3309 -19.754972 60.87639 -42.369408 9.484391 23.412125 6.838829 -38.80096 10.468632 -18.893545 20.97295 47.249573 53.474182 76.25922 -7.7676272 -59.00531 9.637926 -35.61742 -29.877813 33.30907 -5.545832 56.771954 42.736977 -38.16584 26.715054 27.069511 51.04278 3.6322064 2.3537085 -14.215807 -4.5606723 68.01879 35.857037 -45.18893 -55.501328 -4.1253676 8.659382 -31.145727 5.444347 28.263298 12.709609 -7.321248 -3.8460166 28.110727 33.850418 17.995136 59.74636 -6.2720213 6.4400697 -6.366568 9.324877 9.405833 25.634996 16.521282 8.974788 -32.366436 -10.089571 22.500687 33.378017 16.602644 -24.977552 4.342982 4.9593115 5.229665 21.588638 -13.458899 -11.008488 10.687625 -34.705326 -9.378313 6.462938 -29.366333 -8.333254 40.39098 -18.629248 -17.118473 21.41444 -21.858248 29.608402 -73.58116 -4.036942 -30.68852 6.732358 -23.068594 31.883924 1.9934363 14.275287 -19.768278 -20.127901 7.006294 5.489001 58.883614 -1.8181126 -31.353392 -1.7389069 -2.9684954 -10.30962 13.685164 -15.683556 27.96547 11.509161 9.036884 -16.544827 -19.801634 21.13692 28.318802 0.6429141 -11.437557 11.721009 8.962896 1.5411538 23.913586 -45.701168 -27.799082 -8.591983 1.6101341 -27.616274 4.190033 -22.41168 30.165684 -4.9814053 5.5380397 -17.210804 41.580753 -14.574757 -15.522694 -13.568856 10.9367 6.476253 26.52969 50.686474 -18.26536 -32.393967 33.05821 -7.021797 -17.213478 -10.381028 -12.062148 -4.7225785 42.55212 3.7766824 3.306725 -14.939628 31.300045 15.922387 40.076958 2.098825 43.14446 -8.441677 17.57261 -52.819984 13.3182335 -4.5101 23.121376 28.070969	Beta-L-Ara4N-lipid A(2-) (E. coli) is a beta-L-Ara4N-lipid A(2-) that is obtained from E. coli. It derives from a lipid A(4-) (E. coli). It is a conjugate base of a beta-L-Ara4N-lipid A (E. coli).
71581009	3.4917684 8.535898 4.2477546 -10.132284 3.4712083 -15.953829 -3.174222 8.441492 -3.1546652 6.2066364 7.011697 -17.144814 -2.0268843 -1.7771161 -1.89459 -6.0467477 -2.00459 4.326253 -22.780136 2.8393288 -11.167027 -11.58961 -3.7002134 -21.748022 -7.28024 13.1499 1.6693596 13.779347 -7.8881373 -10.421036 2.798793 -7.676834 -0.4426543 12.126223 16.156326 7.7022147 -10.658782 23.823261 -3.118404 11.334577 -9.216548 -11.836927 -1.6444873 -2.475385 -15.491768 -0.44091815 -4.849952 7.5718193 -1.3799812 18.319845 12.957445 4.5078945 11.023152 8.301454 13.270858 -10.525084 2.1605744 1.5325738 -0.20921488 -4.3802238 -2.0311217 -19.957079 2.5075908 21.652836 7.4329877 1.3441676 0.27004707 0.05538875 2.9621663 -5.815019 -0.3163922 -1.7716744 -9.958529 11.2230015 -2.641497 -1.4367309 -7.10514 13.356192 0.7440751 2.7868779 -14.005964 -5.4779906 -0.7161205 11.795952 4.887457 -2.506634 10.435025 5.949469 21.204792 -9.202406 3.95327 8.334962 7.208201 -0.6859554 1.6536083 -1.9241279 5.547368 0.90583724 7.662781 10.07642 11.231663 7.7992454 -12.727045 -1.321198 -8.146773 8.908076 2.1454241 5.213033 4.9372787 15.004272 -9.125503 10.2255945 -9.72347 -3.1129904 8.241687 -6.0024147 -3.7116144 7.9309316 14.396816 16.585745 20.049644 7.5515094 -16.444231 -3.101406 6.125173 -26.887932 15.970215 19.052681 -2.677022 10.874829 17.293098 -7.598189 -10.2149315 12.163763 18.656002 -2.124031 9.175073 3.974267 24.69912 2.3953207 -13.278451 2.162764 2.498309 8.402368 24.438025 -23.3567 -10.589942 20.25123 -14.978311 3.3905656 8.107386 1.1236138 -13.966783 6.4253135 -7.7095304 7.8781314 16.17251 18.428282 27.583984 -1.9869081 -20.417969 4.1069975 -11.629684 -11.903941 12.196641 0.8571576 20.72805 16.09216 -10.366601 10.629688 8.681298 18.764086 0.46488902 1.18137 -5.38675 -0.19825865 24.621134 13.171413 -20.296051 -20.66204 -2.383438 3.0058188 -11.573547 2.3680599 11.582509 5.0337005 -0.95141727 -2.5912826 9.764477 13.221852 5.9299464 20.85206 -4.312621 1.2348931 0.08482438 5.1002254 1.4701586 11.1527195 7.8071527 2.876355 -9.504082 -1.7445705 6.843314 9.67304 5.2198725 -12.299951 0.31952995 0.8481408 0.83405584 4.6779733 -3.9170604 -2.9700396 4.903579 -13.739087 -2.6004286 3.105113 -12.163221 -2.188737 15.066032 -8.925469 -6.30576 6.6506853 -7.4117513 10.445923 -28.791464 -1.2560301 -11.995595 1.0801605 -8.338386 13.020674 0.9916031 3.993934 -7.296262 -5.057931 0.4213294 0.86621326 20.986914 0.6148142 -11.027305 -0.45450687 -4.316267 -6.2777467 4.383049 -3.3282533 9.241752 6.1547065 4.2660913 -7.663807 -7.798906 8.750669 9.818551 0.08696443 -4.864054 7.0486736 4.562197 -0.011073887 7.2873206 -16.617836 -13.2338295 -3.0579557 -0.6566506 -9.647927 -0.20190361 -6.765986 9.28919 -0.650128 3.7037401 -9.003245 14.655449 -4.3724227 -6.272703 -6.753904 1.0792859 3.1464226 8.072868 20.98918 -6.5993934 -9.699055 13.683907 -4.0130744 -7.297936 -4.190688 -4.0845194 -3.1610975 17.09051 2.785349 0.034261435 -3.7168963 13.722142 10.177693 13.333002 1.8487926 16.546385 -1.93395 5.6354785 -18.339813 7.281929 -2.74594 8.826731 10.08913	6-deoxy-D-glucos-6-yl corynomycolate is a mycolate ester formed by esterification of corynomycolic acid with the 6-OH of D-glucose. (C32 is the average tail length of a reported naturally occurring range of 30-36 carbon atoms.) It has a role as an antigen. It derives from a D-glucopyranose and a corynomycolic acid.
217	2.146268 9.519035 -1.2956893 -0.95408547 2.8959432 -6.4602213 -1.962738 6.1854887 3.573989 4.1094537 4.891389 -5.0202904 0.04116139 7.7738585 2.2743866 -2.2688026 2.6963131 0.3462353 -11.61522 5.339112 -4.8952913 -4.680776 -6.663148 -2.332885 -6.0776978 0.54360986 -1.685856 6.0611043 -2.3059857 -3.1980598 0.29718187 2.531221 2.71312 4.340346 6.481722 2.629308 2.309741 4.388041 0.18522461 -4.0415144 -3.151745 3.4468956 -2.1722403 -4.720983 -6.957811 -0.38916573 4.8066554 -1.6273407 0.91089916 0.5359002 6.3258057 -2.422196 3.559098 3.8949463 4.6103826 -2.42691 -0.68823725 -3.1667962 -5.6023264 -5.497042 0.029233426 -2.7040775 4.112137 5.7453485 -2.2595422 0.6119019 -0.87128836 0.4379731 2.2241125 2.9012313 0.5570802 2.874808 -8.654466 0.91747415 -0.06809507 2.3106046 -6.6361213 4.835592 3.076861 3.4462848 0.23628989 -2.4165175 1.1111803 0.34114015 -3.116764 1.2047273 5.581894 1.2417513 5.635587 -4.006313 -4.027205 -2.0073633 2.9059584 -1.3128636 -2.7378721 0.7343093 5.817742 -1.2642413 2.4956849 0.0028783083 4.0795565 0.8915829 -5.54824 -1.468269 -0.25047463 -1.590086 3.0889425 -1.4422393 3.3625138 5.136104 -5.3542423 -2.0976114 -3.4752638 -2.394777 6.9066935 -1.3690279 1.4411772 -0.25756407 4.188884 3.6729317 5.720771 0.020723298 -11.491609 1.215648 4.548797 -5.8102274 10.364407 4.038563 -0.44588217 6.710118 4.581475 2.6993837 -7.4215865 5.286429 10.724544 0.7251181 5.133254 0.09990749 8.786795 6.8328123 -0.031027697 -1.2087306 -2.0978436 4.673943 7.663179 -7.7074866 -1.8641517 8.849106 -10.222197 2.394803 7.367579 0.36920536 -12.032198 -0.6079886 -2.2696643 2.8631308 7.5434775 7.268813 5.9163175 -5.581353 -2.230994 0.2548973 -9.586575 -2.3263755 2.638532 -5.5941205 10.612338 2.4449196 -2.7091706 -0.93339306 2.9403017 2.217364 6.949717 -2.6940463 -0.52425265 -3.098028 7.192505 1.4885397 3.977889 0.9524346 -0.6697091 -1.1881106 -0.84525305 -3.026111 6.154646 -0.029359981 0.48946035 -0.124135345 0.47733477 -2.131827 7.0880017 3.9720523 1.3167357 -2.3296463 -2.495232 1.2045777 -0.096306354 -3.711875 -3.282528 -2.0230207 -2.4579885 -4.787813 5.4214163 5.130033 2.2767527 3.57489 -0.42610922 -1.3338671 7.1535296 5.9117427 0.8226723 3.949656 1.1492808 3.9908419 -0.08107584 3.1536915 -0.42912662 6.666894 4.507427 -0.9438814 -2.6517081 -8.291132 -3.6159117 2.9018133 -5.0820413 -4.2711706 1.0783334 -2.6776855 0.7048793 -3.5166774 -0.51223814 6.323856 -1.2247901 -1.5449102 -2.0720072 0.22390297 4.579539 -2.6645644 0.23784468 -0.95703536 1.8911173 -2.2294698 -1.5453655 -1.6281629 4.2814856 -1.7502999 0.40070128 -1.2420222 1.9236586 -0.92339545 1.6787621 1.6208392 2.7996569 0.12516132 -0.34739316 3.293892 0.22316153 -7.746646 -1.1713066 -2.0284002 -1.7489349 -2.3244824 -2.8247755 1.4217135 1.2023462 -1.5504 0.5534599 0.18348025 -1.1591785 -0.19600248 -0.1819384 4.0505214 4.363408 -3.2950013 8.350707 0.25705248 0.96644545 -5.653207 -0.6916294 1.0657539 2.3764029 -4.537904 -4.0832944 1.2873693 2.4279406 -6.4199653 2.7840097 -1.6093632 1.0073433 -3.5236738 1.9731905 -2.7184274 2.678295 -3.3861337 0.7427592 -3.7497482 -2.341868 4.477448 0.35110727 2.8238847	4-amino-2-methyl-5-diphosphooxymethylpyrimidine is an aminopyrimidine that is pyrimidin-4-amine substituted by a methyl group at position 2 and a diphosphooxymethyl group at position 5. It has a role as an Escherichia coli metabolite. It is an aminopyrimidine and an alkyl diphosphate. It is a conjugate acid of a 4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-).
71581057	10.498901 21.961971 8.051971 -13.800974 8.285599 -25.978424 -6.649482 20.749634 -0.103613675 16.70615 21.496975 -19.673906 0.13345277 4.4884787 4.227577 -14.552185 4.004145 5.5782995 -37.221153 9.8090105 -24.477804 -19.764168 -17.487898 -27.62161 -18.53481 15.290055 4.46716 24.581898 -13.380056 -19.025078 -0.29294863 -6.8739357 1.5319998 19.791872 25.202509 13.150776 -0.8377013 31.093029 -2.5453005 11.535254 -14.60623 -10.31194 -4.171486 -9.575804 -25.599648 1.798471 5.6537595 2.3535087 -4.9881496 12.056697 28.142843 2.5539052 19.363823 15.3816395 21.78953 -13.183915 3.76555 -3.5346606 -7.8947206 -14.558414 4.3032255 -21.27055 8.373063 24.065628 4.051071 -0.42413986 6.304616 -0.041569144 8.502577 -1.8854284 0.61962986 4.356964 -22.384298 12.340437 -3.6224732 3.2865632 -18.146282 12.513614 7.719384 6.1907187 -14.218386 -11.75343 -0.37231416 13.999081 3.98296 -2.171566 15.046472 10.604408 25.955612 -14.514053 -1.3461041 6.0511084 12.770936 0.7146635 -7.4118314 -1.3033942 15.75157 -1.6062979 10.897054 11.080888 14.159804 13.039507 -14.707289 -1.4022322 -11.54082 2.7199554 3.027448 -0.81936765 12.5288725 29.222338 -22.24449 1.6701168 -19.479456 -4.219828 15.647727 -0.0645746 -4.8682737 3.39678 19.62034 21.771883 30.68582 0.4111434 -28.887814 -0.6451764 15.656877 -37.484924 33.2935 25.368505 -1.0245143 26.512487 23.363525 -8.301905 -19.461817 20.70945 29.599253 -1.3419113 12.940485 2.126899 36.97327 14.269075 -6.8061166 -4.5812883 5.0783973 20.458876 35.369003 -35.71166 -9.128334 35.66683 -29.684853 3.2210135 16.684078 0.9150615 -28.141405 4.0259776 -10.508797 8.151338 21.41365 29.172943 35.270603 -10.655172 -22.11839 5.7147493 -24.775152 -17.33131 16.975437 -9.98017 29.28321 20.935379 -21.770124 6.2024946 10.545809 19.439207 8.850405 -5.9887176 -0.6278398 -7.2771597 34.678566 13.035605 -10.488411 -17.194878 2.6914492 1.4828254 -10.380009 -2.3646264 18.129267 4.8983655 -4.978241 -2.9080396 8.616034 8.391465 15.334493 24.5624 -1.2229849 -3.644806 -7.910417 6.442959 3.3055606 3.101405 2.6309307 0.3073514 -15.093195 -11.178525 14.013254 19.297523 4.457187 -4.226202 3.4481452 -3.2327917 13.31132 12.547671 -2.591866 2.7172012 5.732765 -6.324747 0.018488437 7.909663 -10.024337 4.835952 20.93254 -4.0926566 -5.841796 -1.7543503 -13.876184 10.9907675 -33.353313 -7.8042507 -8.734165 -1.1672882 -5.1382604 5.2859077 -1.5344987 14.286794 -10.231789 -10.644991 2.3865013 2.197046 28.782833 -4.9846444 -5.4646463 -3.8939705 5.8591557 -3.6703477 1.8190026 -9.462944 14.723465 3.4627814 5.668613 -8.224498 -7.129016 7.9714336 19.347359 5.8286695 4.8198695 2.0886166 -0.68191284 4.797119 11.047804 -25.80991 -12.150241 -9.178115 0.8145855 -13.131684 -3.8276577 -7.4799023 11.994969 -3.9786956 6.418968 -3.0936341 17.1775 -8.889376 -5.9403214 2.3581922 15.1474495 1.7801791 20.664835 16.115664 -4.207435 -16.301043 8.133536 -1.5622905 -2.9417717 -7.2568026 -12.549021 -2.317064 21.2586 -3.3191688 1.080924 -8.96117 13.804628 1.9995213 23.627764 3.4697378 18.891163 -5.5702634 8.1707115 -21.407549 2.9933622 9.018691 9.167666 11.95746	(15Z)-tetracosenoyl-CoA(4-) is a C24:1-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z)-tetracosenoyl-CoA. It is a C24:1-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (15Z)-tetracosenoyl-CoA.
91848174	-2.0795536 7.6855006 3.962085 -0.89546204 0.25205877 -21.609455 1.8513092 -0.28041238 13.453611 5.793389 -0.25871363 -4.7531877 -10.832991 8.176567 5.634234 -1.974948 7.1214013 -9.822171 -27.104357 12.922721 -7.144886 -18.019638 -13.12597 -5.245387 -10.370467 2.7054849 2.8280923 8.061624 1.9486254 -6.9171934 3.2661436 -1.9863036 3.213427 10.16938 19.877922 -0.28075218 -5.670979 11.422365 1.7400839 -0.5945031 -13.032158 4.8883142 -1.0242987 1.140032 -2.976596 -0.3358768 -0.5262748 7.3665648 -1.0364853 23.538181 8.112933 -4.7304673 12.258908 1.0654637 17.278816 0.81837493 -4.795163 11.72934 -4.8877673 -2.1887023 5.551619 -7.998183 1.5518334 8.125681 -7.2252765 -0.55426323 5.130921 5.2040405 -0.5302191 -9.072438 0.41343907 5.220391 -12.592579 4.894619 0.52396786 -7.824619 -19.391665 12.9753275 0.1761851 3.3025963 -11.843685 -7.773993 -5.119585 4.0122766 6.483129 -3.7060597 10.35722 1.8994865 10.021401 -4.2526608 -1.3747523 0.17033523 -0.88000655 4.0401297 -2.7829008 -4.757852 9.053303 3.0544238 0.8241959 -5.0552726 10.852791 -1.8126551 -15.372163 -0.73982775 11.586964 5.1476636 -2.7509153 0.64812726 0.88049424 6.378742 -9.11665 6.252893 4.957164 -2.126749 16.654245 -11.580737 -4.437274 6.3353415 12.204305 8.978045 9.880979 4.040299 -12.750598 -4.4403677 8.272517 -22.419989 18.892841 8.736002 -14.5534725 9.511503 0.11642347 5.467974 -15.781289 19.51941 24.178171 4.97853 6.1818843 -3.4746423 17.305183 16.428041 -9.00317 -0.6010964 3.7139034 5.1211367 23.659025 -7.7701654 -9.118337 19.067156 -15.027349 2.3957567 9.424875 5.0702615 -11.4022665 4.0981865 -0.14806733 5.161578 21.42656 11.285798 21.94624 -5.8318577 -21.454855 0.8650814 -10.9586 -0.70557666 5.5416 -3.0797777 31.310633 9.65463 -13.689349 -0.68828845 9.14783 13.073122 8.768524 -1.8895521 -3.90211 0.30518395 14.509839 14.973652 -3.3829956 -1.335794 -11.78882 2.6275957 -11.558925 0.8194904 1.4106176 -4.7065244 2.9288626 -9.33984 3.836934 -1.1116456 7.7381487 6.2592764 3.0356054 7.002642 1.6186614 8.225794 2.0420275 0.9887369 2.4503946 3.5614083 1.7649102 -1.8570127 6.3734922 15.480076 6.100369 -0.48482406 -2.180288 0.40225405 -0.59698975 9.152626 3.0626874 -2.9108706 -8.779943 -4.3875957 -5.745058 10.004512 -1.5975313 -0.46062762 4.18276 -6.871588 -2.2488477 -1.6392843 -1.074177 10.791951 -4.793112 -11.212001 -11.39894 3.5970304 5.257009 5.017143 0.560336 2.1704247 3.6300936 2.1837432 -3.0651767 1.816959 12.350482 -0.79375017 -15.261725 -7.591468 -4.089155 -1.4196868 -1.1354873 -1.9419383 9.321038 2.5416374 2.126843 -7.1816473 -3.1795516 -3.764202 4.621093 3.8858309 -7.2613072 6.7991734 7.3424554 9.337368 0.85878307 -16.68601 -6.931619 4.5926776 -8.713054 -6.354372 1.6148689 -1.6593657 1.3385379 -4.5845966 7.4781637 5.4999228 12.261885 -1.5883157 1.2872738 0.13942936 1.413475 0.23956127 17.194304 14.327714 -1.9060894 -8.096858 7.3288116 7.1866283 -0.0909034 -3.928441 3.4084945 1.264565 10.298308 -11.653953 -7.4828777 -5.0524797 14.041468 4.008521 4.6154594 -8.0478325 20.668474 -2.0502157 3.8840601 -18.246866 -2.6338773 -4.5480747 8.442827 4.639602	4,6-dideoxy-alpha-L-xylo-hexopyranosyl-(1->4)-[beta-D-Galp-(1->3)]-D-GlcpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-galactopyranosyl and 4,6-dideoxy-alpha-L-xylo-pyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides.
70698343	10.594118 23.464085 8.124486 -11.793683 5.7591696 -26.719404 -7.814273 17.57281 -1.0980861 18.261177 24.862675 -17.497648 1.7753661 6.7221146 6.2688575 -13.346896 8.353287 4.1722107 -37.37822 12.339164 -21.442453 -19.809052 -17.518587 -23.509441 -19.369583 12.107926 5.769533 24.971397 -11.883334 -19.561031 -1.6033353 -7.2007732 -0.06849131 18.034939 26.896078 13.585604 3.2037134 26.628973 -0.6854651 10.403621 -12.407721 -7.92328 -4.7025146 -9.220944 -23.306902 3.8386512 7.8564987 0.7214553 -6.380462 10.242167 28.208532 2.9386294 19.07499 14.820066 20.345306 -10.187072 2.1476767 -2.189659 -8.277269 -14.353856 5.827716 -18.675306 7.75 21.35636 -0.07126154 0.21330535 8.662839 1.1108356 9.239505 -4.6529016 3.6771295 5.7473736 -22.353329 8.881772 -2.9818165 4.5135765 -20.877245 12.70575 9.423804 7.488654 -11.709408 -11.12977 0.18898559 15.003073 4.4001126 -2.9901443 11.401569 8.884226 23.075483 -14.606267 -2.4267144 2.8575583 12.721332 1.4206681 -9.604677 -0.505456 15.12074 -1.7493657 7.4883256 6.835515 12.653407 9.819213 -14.497568 -2.5634704 -9.69439 0.87391084 0.6546044 -2.5499876 11.89794 27.264565 -21.64463 -3.0250657 -20.572412 -5.2512054 14.533661 2.1953802 -7.504871 5.3023996 18.37619 19.728811 29.79889 -2.7319057 -22.260458 -0.84119534 17.799736 -37.04928 34.59089 25.464039 -4.845705 28.189816 20.65689 -6.650901 -20.371803 20.646938 30.108088 -1.1177615 10.689969 -0.16571453 34.95748 18.159863 -3.0147367 -5.777971 5.506086 19.992256 32.605507 -33.628975 -7.100877 33.119434 -27.379766 2.1460328 14.088991 0.66982913 -28.885555 2.638821 -7.7156672 6.5463123 18.159927 26.067114 32.94874 -12.903429 -21.984558 7.108078 -21.225073 -15.191116 16.256762 -11.42443 27.450113 19.49924 -21.563139 4.0325446 7.8376946 17.625212 10.716663 -4.3828483 1.1221406 -5.2419724 32.269283 12.1833725 -5.1537213 -11.221782 2.8141468 1.4326656 -10.5981455 -3.156592 17.271399 2.796716 -6.4474287 -3.764335 6.55109 5.3129163 15.587009 21.470245 2.5219736 -4.177073 -6.4623084 7.895877 7.0218782 0.57313 1.4027847 -0.0040932745 -11.547349 -9.939383 13.038094 17.197628 5.063924 -0.76852715 3.4350753 -5.3737683 14.779342 11.892044 -1.3401046 4.1521897 5.72581 -4.428047 2.0431266 7.624656 -4.6550074 1.3439671 18.008469 -3.3832073 -5.3333097 0.75989026 -14.0769205 10.217215 -29.084038 -6.1276536 -9.4253025 -1.2783874 -3.2961166 1.8987383 2.1150615 14.170426 -7.440039 -11.100574 3.7315047 2.0588095 26.34394 -7.156617 -7.7931175 -8.17408 6.183042 -1.1022921 -0.15564522 -8.655779 12.681708 2.173386 2.3719292 -5.6943417 -6.6657977 8.439285 20.569292 8.435494 4.732815 0.93184525 0.15466252 4.0226903 12.383826 -21.496752 -11.031451 -9.263339 2.6188018 -12.767958 -5.0853066 -6.697698 9.564051 -2.3646665 9.456174 0.22177371 16.071554 -8.737561 -4.393927 4.5705004 15.134446 2.2113225 20.118807 14.44434 -2.0441546 -12.636581 6.142125 -0.22979897 -3.027354 -2.5447009 -11.707747 0.722908 18.774183 -2.3462446 1.5769228 -11.654811 12.930528 0.586642 21.299395 2.328677 17.80423 -6.892496 7.953579 -18.023134 0.33420306 9.898504 6.7608705 9.922937	(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA. It is a conjugate base of an (8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA.
71581008	9.292536 10.582962 4.535431 -25.133015 8.400937 -15.330027 -7.878994 22.636707 -20.363586 11.737043 16.02465 -36.223003 1.8002053 -12.561501 -9.062155 -12.665108 -9.735853 20.014482 -29.590576 -4.266498 -21.972975 -14.273781 -2.0844316 -49.639763 -8.664396 34.4998 2.0333374 30.816607 -20.819609 -17.635138 5.319693 -17.629566 -2.7488782 20.680122 22.895792 19.16623 -24.04534 51.422806 -12.259718 27.498728 -10.536463 -35.41007 -0.6394335 -5.4535794 -35.767876 -2.2284544 -11.5977 12.046197 -2.4944224 24.59118 23.334583 12.230049 19.230198 19.463078 17.956491 -26.679846 6.3983884 -3.6736882 4.0579863 -9.776315 -8.8495865 -40.83588 3.4235263 47.054623 24.51143 -0.20064262 -3.751357 -2.6759596 9.969122 -8.708734 -2.8579006 -7.386283 -14.675865 22.04247 -5.923073 -0.8459776 -1.2315423 20.325157 3.9015114 4.7276087 -26.521387 -6.717054 2.474252 26.06942 8.365744 -3.905464 14.741366 10.142986 44.52855 -21.389076 11.529867 25.450903 20.973093 -6.3207617 2.564797 -2.456036 1.8418416 -1.0510968 17.183304 29.260523 19.506783 18.955257 -19.270426 -2.1173398 -29.489035 20.1917 4.1271753 8.335787 12.758895 35.49559 -15.8169 21.53959 -27.637968 -4.327509 7.104269 -6.352289 -2.068118 14.282131 23.099045 36.787277 40.32358 17.771784 -29.674559 -1.7062163 11.476385 -50.573242 25.313631 38.15215 4.589339 18.702602 43.798534 -26.657183 -14.187319 14.546202 23.712025 -10.39787 20.37982 13.3615465 47.806877 -7.271163 -26.89144 5.143127 2.9558303 18.965582 37.985043 -51.72902 -19.475391 38.111423 -27.059055 5.637397 10.641081 -1.4480472 -23.16218 9.71651 -19.57862 13.0793495 23.320133 36.59003 50.58476 0.6780845 -34.267967 8.093836 -21.511618 -28.832014 24.63304 5.7598453 20.093119 34.59794 -15.17089 26.14895 11.429256 31.086971 -6.818448 2.9256928 -11.091885 -4.8660913 47.06501 20.57834 -48.677246 -50.937588 5.3736176 5.604328 -17.049044 5.2280254 28.07902 17.205095 -6.1930933 1.3183689 22.585745 36.049133 8.1663685 45.962498 -13.266668 -3.457025 -3.688395 6.1993413 -0.023043245 26.953163 20.148432 5.881776 -26.338663 -3.0985954 13.324124 12.538691 7.491318 -32.57339 3.6952114 2.1244829 -0.31569666 1.8776581 -13.194311 -5.11101 19.586145 -34.30358 1.0293535 -4.385081 -28.468933 -6.252184 30.641506 -15.877495 -12.215172 18.36993 -19.287487 16.150782 -66.84794 6.690216 -20.34547 0.6505534 -26.434362 31.243704 -1.2432685 6.157129 -22.74256 -14.236477 2.4550247 1.1197044 40.29006 2.9327126 -13.350798 6.020263 -6.53746 -14.150233 11.341819 -7.3562474 11.681921 12.897411 9.603167 -11.12086 -14.97025 24.797556 22.34443 -4.401762 -6.4240017 12.107348 3.370274 -9.1486025 20.641586 -29.595781 -27.21239 -13.838752 4.0084414 -21.420366 -1.7243444 -15.154779 18.94476 -0.06263223 2.149853 -28.03536 28.171597 -12.37958 -21.090754 -16.53866 2.0815094 7.622519 3.6304245 37.812782 -16.14744 -18.321646 24.63059 -18.667704 -20.604622 -7.371405 -10.848793 -10.353215 31.774456 11.847483 3.3842034 -1.1181495 24.575819 21.448475 28.471504 7.715515 21.52719 -0.758843 9.95351 -29.08735 23.413681 -4.2990756 16.373243 21.17715	Keto-meromycolic acid is a mycolic acid produced by Mycobacterium tuberculosis, the structure of which is tetracosanoic acid substituted at the alpha-carbon by a C55 chain which incorporates a hydroxy group at C-1, a cyclopropyl ring fused onto the C-16-C-17 bond, an oxo group at C-35 and a methyl group at C-36. It has a role as an antigen.
6857455	-1.1606305 6.1750054 -0.19320588 -2.700705 -4.004238 -8.359832 -2.127213 1.5235075 -1.4286187 0.12386302 3.9841409 -6.2203727 -1.1694312 1.6145601 -0.52202886 0.62225753 -0.96151316 -1.0271754 -9.561468 4.218943 -5.422986 -6.0703263 -1.0845923 -4.8544145 -3.1918266 2.131576 1.8980252 2.8081903 -2.0829172 -5.405148 0.18920387 -3.2185292 -0.04240775 4.443195 3.2127295 4.868128 -1.455126 3.2338474 -1.9617016 5.152149 -4.1822367 0.80205286 -1.7756059 -1.3068813 -3.2397938 1.8216319 0.15499133 2.2878032 -2.8553662 4.234268 4.301598 2.155877 0.15442051 2.0610428 3.9310699 1.3512726 1.2380248 3.432632 -0.19822764 -1.5543327 -0.33724535 -5.094923 3.7336519 4.855993 -2.6621141 1.0550528 4.0440807 0.99783015 -1.6056141 1.1544874 2.726701 4.976 -3.35544 0.17121345 -3.1070504 -1.4562392 -3.7561548 0.3892539 0.6896623 4.1456747 -3.6221066 -3.8786738 0.05728282 2.4932027 1.8352425 -5.5570703 0.56647253 3.6834831 4.8738465 0.9434228 -0.5940196 -3.5497522 -0.39275545 2.997939 1.1346438 4.0203705 0.52392113 -0.13047455 -3.8423138 0.41053632 3.5474715 -0.25124422 -3.9469604 -4.6080074 0.7943193 -3.331337 -5.0190067 4.494236 -1.1425604 0.18853942 -0.93075275 -4.385994 -2.6438403 -0.25032884 1.4529802 -1.4322612 -1.5758276 3.461789 2.3471322 3.1599932 0.78318286 1.9839871 -5.0080743 -1.2808387 0.9466148 -1.6522902 4.6173553 7.052188 -3.2583451 -0.036579967 2.971323 3.211804 -4.7815404 2.052235 5.7736907 -1.3278458 -1.7135531 -0.9857593 8.461469 -0.5882741 -2.2982066 -0.38183075 -0.46562466 3.804386 6.9753985 -7.323456 -1.6910639 1.8347769 0.024938941 0.75211453 0.6166103 -0.6985099 -6.3254457 1.5327 2.7547436 2.291727 5.478208 2.998124 3.5971303 -1.123472 -4.2822003 0.733731 -0.50085986 -2.9090583 0.6759374 -1.263828 8.093753 0.16309503 -1.3857162 1.0397283 -1.0064738 4.41209 2.5953815 -1.2200058 -2.6762023 0.9889252 8.548672 6.4389505 -3.6404872 -6.3502784 -0.17990777 -2.4573429 -6.890592 2.2075615 2.3186414 1.0399616 -1.5729512 -0.74170405 3.654954 2.266686 3.5473921 4.4625835 2.953626 -2.4037166 0.81377554 1.9233438 2.8590379 1.4363 -0.4120016 -2.4726143 -2.0308073 2.4934423 1.9177672 1.7428542 2.2343314 -0.6767459 0.61850905 0.44440046 3.9042735 1.185502 4.81333 -0.88892424 -0.49857008 1.9553876 1.5925364 2.030198 -4.0344915 -0.3961221 4.5870357 -1.6354631 -1.8014333 1.6690578 -0.95071113 3.3014233 -5.786216 -0.42392445 -2.8913913 3.7076018 -3.7778392 4.031579 1.015511 3.5456715 -2.3200526 0.37583184 2.44691 -3.3576274 0.80521667 -0.41445982 -3.413607 -2.7248354 -0.9258528 0.24888927 0.9031512 -0.06659889 4.642746 -1.1504914 -2.3472939 -1.2985623 -2.378368 1.2626711 4.708772 2.3926144 -1.5662441 4.6053176 -1.048368 -0.5975586 2.5542166 -1.7109047 0.10342376 3.084859 1.7605969 -3.6148984 -0.77834934 -1.430269 -0.9325247 1.3167287 3.9703016 -0.32918698 4.0537014 -4.549485 1.9181039 -0.90880495 -2.4698598 1.9766004 6.2024264 4.4570856 -1.5330317 -3.1941273 -0.8615445 -0.34133703 -1.7329143 0.30890527 1.6073456 2.1026096 6.553527 -1.2580487 -1.6069055 1.1190451 3.8313074 2.221178 4.431266 -2.4503858 5.527221 -6.585827 -2.4750793 -5.381317 -2.680864 0.19427918 4.9744177 2.1292586	D-idaric acid is the D-enantiomer of idaric acid. It is a conjugate acid of a D-idarate(1-). It is an enantiomer of a L-idaric acid.
73282	-1.57878 6.7118926 -3.7546067 -5.316567 2.7148416 -5.037834 -8.474578 3.1005774 -2.8732984 3.4425154 10.020598 -6.773635 0.6891091 7.591937 4.4042816 -5.409944 1.3297843 0.17684987 -13.746592 6.216015 -5.585446 -3.4498966 -0.8607044 -6.2620525 -3.7252858 -0.5629349 -0.044195414 8.368927 -3.4828484 -4.630106 -0.0009070635 -0.13779731 1.9626211 8.858525 1.8183312 6.798308 1.9598601 5.647697 2.0877097 -2.7717836 -1.8337196 2.706157 -1.2446523 -3.5951085 -3.8445916 -4.4259048 8.344341 -6.5693803 -0.97134674 6.138629 6.810086 1.2937626 6.3415956 4.6911354 2.3203456 2.0270782 -3.1858141 -1.524744 -6.7633853 -2.701432 1.8813475 -0.5764499 1.2040423 3.584669 -3.4858043 0.06423867 1.1281325 0.84037507 0.06540425 4.346492 1.9516073 1.2270685 -6.8452616 0.30755493 -4.6052246 1.6003721 -6.960541 7.0442314 7.7602367 10.041949 -0.4821744 -4.769094 1.0206535 2.3971386 -2.259859 -1.381208 -2.8326995 1.0173278 9.866868 -1.9532804 -5.01794 -5.0461574 -0.7944804 3.0253708 0.6342558 2.6144588 3.3095183 -1.3989246 -2.77239 3.2358322 -1.4744269 -3.7901928 -7.3223634 -1.8698158 1.1774728 0.3148416 -0.52908605 -6.1133866 0.9461711 6.3898516 -8.501244 -3.8490906 -6.717154 -3.8159282 6.07543 -2.6574848 4.6308136 4.92561 -1.4262422 8.637934 6.391578 -3.8863635 -6.6043763 -3.6369646 10.146355 -7.868564 13.955278 2.945938 -1.7913635 6.1645308 7.705347 -1.958854 -9.631468 7.5028625 8.235903 2.5163872 0.098602444 -4.2422814 6.4230633 6.895778 -4.580149 -3.7042532 -3.1646826 3.5407033 8.751519 -8.381068 -5.0583706 5.938791 -9.273569 0.79159194 8.703701 -3.2976518 -8.314339 0.62084895 -1.685865 -0.13379928 5.796937 0.07062186 3.5977187 -7.736339 -3.5487456 -2.2553582 -10.076765 -1.673291 6.5792627 -6.021461 10.331608 6.516503 -5.1487226 -2.0187318 2.8034658 -2.0052774 7.359525 -1.6962162 3.4098272 -3.7425735 6.470041 3.0756013 -4.80237 -2.501552 5.583692 2.7405038 -2.0613465 -0.18455663 5.2210393 2.181148 -5.5644727 5.5226564 -0.515259 0.34508452 9.058337 0.11608387 -0.02107066 -1.6419318 -2.8666203 -3.8702412 0.910821 -2.5363011 0.6799897 -2.4682636 0.57627237 -10.092648 4.204988 6.394899 -0.3229054 3.0575528 -1.2778167 1.0393491 7.3535285 5.407091 -4.656674 7.4047704 4.0881433 3.8561962 5.938144 4.8922906 -2.3754995 3.7020361 -3.021242 0.3543746 2.5650644 -10.580191 -9.130926 -0.7581231 -7.9810786 -1.7265275 7.7390237 -4.962132 3.8612401 -1.7386303 -1.1517551 10.284623 -0.5122887 -5.1558685 -0.8905809 4.3348436 2.1423874 0.061541058 0.34905297 0.952457 3.1285057 -3.8824217 -2.2746167 -1.8769624 -1.8232465 -0.80164397 7.0600266 -0.6046518 -2.9604847 2.0775337 1.025404 5.496513 8.747698 -0.42964515 -7.7854733 -0.5485298 3.8435392 -4.30626 2.270233 -5.949734 -0.039191797 -3.364456 -4.6105413 5.1097302 -2.8733253 -0.972638 -3.8103929 3.8827024 1.3149812 3.9216356 0.68429935 -1.7176325 5.122174 7.1391864 12.967453 -7.5401545 3.44667 1.648887 2.6340914 -0.52058685 -7.201536 -7.1473465 -3.8554525 7.0039744 7.4327908 -2.7664123 7.0084715 -1.7000444 4.4515615 -4.3075733 4.5112205 -1.1738812 6.6524367 -5.007926 2.0101943 -4.756634 -0.23858401 5.270779 1.2005589 3.2178323	Triasulfuron is an N-sulfonylurea that is N-[o-(2-chloroethoxy)phenyl]sulfonylurea in which one of the hydrogens attached to the non-sulfonylated nitrogen has been replaced by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. A herbicide used to control broad-leaved weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life. It has a role as a herbicide and an agrochemical. It is an aromatic ether, a N-sulfonylurea, a member of 1,3,5-triazines and an organochlorine compound.
92136146	-0.29249385 3.6729636 1.0824126 -1.9659631 -2.258334 -8.132945 -1.6419339 3.4828367 -1.5356356 3.2722192 4.4469123 -5.4044447 -1.6397899 -0.16911995 0.48888925 -3.825923 -2.2191052 -1.01085 -7.142317 3.0491474 -6.7180467 -5.9936075 -1.9895798 -4.7407904 -1.8426977 1.5347512 2.8033633 3.0810509 -4.4178963 -4.8703213 -2.6282363 -4.605218 -1.5742775 4.4109807 2.279025 3.7850807 -1.9673843 4.6219263 -2.4383593 4.4137554 -3.21485 -0.8305208 1.2306662 1.5382953 -4.7831507 2.132441 1.9187135 0.57591385 -3.9984882 3.986692 5.1832123 2.213921 3.663125 3.752 1.9543979 1.5652914 0.88979775 0.96068245 -1.8769481 -2.1679 2.1553981 -2.8873804 1.6782513 0.84837747 -3.5107179 1.2481996 3.8306136 1.1479813 0.38329425 0.15636985 3.2381985 2.2868652 -3.4003906 -0.3345135 -3.367257 -2.6037526 -4.049238 1.5092461 2.4544942 3.6067743 -2.4387093 -5.1391106 -1.5372689 1.973314 2.379358 -3.8982794 -1.1071227 4.1919518 3.659122 1.5480014 -0.1385499 -0.666804 -1.9258211 3.062199 -0.5994028 3.6894178 3.7560384 -1.809643 -3.6060297 0.78661656 0.5605404 0.38817617 -4.4132166 -2.4016147 -0.7507684 -2.9153647 -3.8875442 0.19065759 0.939423 1.9435802 -5.1336436 -1.7598275 -2.7232108 -0.82966775 3.0962143 0.53196704 0.30052984 1.5054232 0.5870942 5.3099074 3.6845608 -0.023172528 -5.0748854 -3.1095867 0.76214355 -1.6333171 5.735716 4.3777437 -0.7473593 1.6595218 4.076579 0.20144123 -2.8926563 2.9671078 2.8361373 -1.6072046 1.8827244 -1.506206 7.3305902 0.516659 -2.4840455 -1.1116762 -0.36961156 3.2378466 7.787403 -4.3675065 -1.1512144 3.9733162 0.87313205 0.13480186 1.4718506 -1.4983948 -3.110099 -2.018455 1.4472367 1.3043175 4.82527 1.6196085 4.1526313 0.01054272 -4.5467644 1.5099378 -2.2841527 -1.6525959 1.4779677 -3.3939748 5.4299026 0.35605204 -3.293894 2.0025659 1.4112648 4.5217624 2.9682643 -0.9486166 -0.8674252 1.4141643 7.0065856 7.19821 -1.1832917 -6.1091437 0.8215121 1.5694684 -5.124653 1.6582532 1.4606198 0.77930593 -1.703335 1.5994054 3.5537994 2.691496 4.70465 6.6665998 2.355891 0.13879216 -2.011202 0.7370348 3.8279662 2.1729808 -0.86641407 -2.0913048 -4.1902227 -2.8080049 4.037255 4.495286 1.8835824 -0.024140581 0.4665951 0.9561956 3.5707753 3.7715268 1.001192 -0.53990096 -0.07129063 1.1397352 2.098735 -0.044543106 -2.8589551 -2.548883 1.5224845 -1.3918105 -1.0990496 1.8550212 -2.6742308 2.9364557 -4.96918 -1.9653282 -0.6380185 2.971535 -2.5363886 2.7344508 0.47456446 4.001702 -2.312749 0.68699807 2.9263878 -2.024918 3.446348 -1.0082515 -3.5170252 -2.208042 1.6511555 -0.9678218 -0.7336662 -1.6595932 3.5334363 -0.111018255 0.84369767 -0.32086593 -2.472653 0.65904295 4.144704 3.351878 0.1974968 3.0464625 -2.8514585 -1.1785936 2.575675 -2.626047 -0.013974413 -0.7102992 3.0933778 -4.4132533 1.3065785 -0.6078709 -0.24169385 0.15731844 1.273422 1.500237 3.6187856 -1.1848847 1.168431 0.21570168 -0.04572846 4.3879642 6.0182104 2.1906722 0.43293104 -3.3310013 0.7268079 -0.9753328 -2.759545 0.6443289 -0.61485827 0.7277055 7.3273916 -2.1959898 1.3609627 0.89668596 4.6357183 1.187257 7.8047714 -1.4779497 4.9667764 -4.494358 -0.74575424 -4.591554 -2.070013 0.6588401 5.1077557 2.632473	2-dehydro-3,6-dideoxy-6-sulfo-D-gluconate(2-) is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and sulfo groups of 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconnic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconic acid.
67164	2.8510804 2.1565566 -1.7871231 0.059567545 -1.1927404 1.4285836 -1.3748231 -0.9261576 -2.4628105 0.50821626 0.4535663 -0.25330186 -0.08220658 1.3120216 -1.7012562 1.4417841 1.9289349 1.6386819 0.97416586 1.9871379 -1.7144071 0.7222655 -0.9464867 -1.4031928 -1.5570478 0.9753869 -0.8892056 0.7664828 -0.33285242 0.8520026 0.4891962 2.1505983 1.5022109 2.2635458 1.3659089 -0.6107684 -1.1166306 -0.8965767 -0.93398285 -0.6202532 -1.2749983 0.4824463 1.7094089 1.4003009 0.124730706 0.9458104 1.0510381 -1.6848084 -0.55064887 -1.8497574 -0.267573 -0.36094254 0.4666706 -0.021778665 -1.3237684 1.9034312 1.2514865 1.0166878 -1.9431717 -0.6350976 1.406516 -0.15030104 0.12806788 2.890837 -0.7806488 -0.29780823 -0.9553333 1.5554247 -0.24673784 -2.3424606 -0.60887325 3.1464834 -1.3601999 -3.661252 1.3165858 -2.0670204 -0.66849375 2.2011395 3.1970491 0.5171011 0.13407657 -2.2447212 -0.08423719 2.7901163 1.5998418 -0.88751614 0.92880446 -0.59419733 4.8062634 -2.2104864 -0.29761904 -1.1065066 -2.0540946 1.3252709 -2.6363387 2.977255 -1.7005854 -1.3844707 -0.9332901 0.41428488 1.4911919 -4.1775227 -2.114364 -1.5721306 2.740585 0.15352441 -1.7732168 -1.406214 -1.4982785 3.294618 -0.9430885 -0.4758151 -0.122230776 -0.14639568 1.9630609 -2.5424647 -0.18380648 -0.17872787 0.48926067 1.5192742 0.30856332 -1.1448381 -2.337916 -0.6092853 3.4942284 -3.5363789 4.1764503 0.9528978 0.86618257 3.1048298 0.60239786 -0.10906749 -3.7988591 1.9387801 3.5253365 -0.26995975 2.5059955 -0.047350526 0.38109162 1.3457817 -0.893461 -0.29264987 1.8390901 2.3979414 0.46655566 0.20172778 -1.627257 3.3362324 -1.0517328 1.1679343 -1.2965273 0.32504892 0.15896775 -1.0458201 -0.40936166 -2.2258828 1.5603796 0.37854317 1.4517603 -2.5410461 -0.5284497 -0.77831775 -5.083807 0.29470098 -2.000642 -1.7389137 2.1446211 0.4841565 1.1652374 -0.94891083 -1.9563551 -0.56446415 1.5929556 -0.90044415 0.7920623 -0.124467365 -1.0505244 2.2683372 -0.3743108 1.7180617 0.34854913 1.1159678 -0.75008863 0.11611852 3.0470712 -0.8625741 1.180409 -0.110313684 -0.050817594 -0.07358124 4.1047487 1.2713358 2.375755 -2.0156498 -1.8355454 -0.13200718 0.600291 -0.05697687 -0.62508047 -0.07819292 2.197776 -0.355664 1.7418755 0.63362664 1.1397799 2.0589824 0.27694273 -0.18219578 -1.3540487 1.7045317 1.5589331 0.5179523 0.6867806 1.0661877 3.5330212 0.9425342 0.59344393 -3.1582854 -2.28514 0.51429033 3.4640331 -1.3723425 -0.9889854 -2.4052422 -0.7852347 -2.169554 0.27194446 -1.4068481 -1.3671714 -0.13896833 -1.7095978 -0.61031294 1.3965509 -0.69558454 0.7743087 1.8417102 -0.6648337 1.4422143 0.7430785 -0.5468948 1.0811582 -3.8195148 -2.2947319 1.1473322 -2.5914607 -0.32687846 1.7499483 1.9947414 -0.56179845 1.3513312 1.9017568 1.3599665 0.8549176 0.37910882 -1.4815805 1.9376353 3.2809103 -2.6513052 0.8969432 -2.5248368 -3.4859626 0.13254948 -2.5436823 1.4508787 -3.269032 -2.213771 -0.5539632 0.0386145 2.527537 1.4620092 -1.1280081 1.4869528 -0.16880143 0.8106865 1.6034596 -2.3851738 -1.0271418 -0.7889488 -2.8793285 -1.4801564 -2.2046337 -1.4805856 -1.9487184 0.56331074 -0.20602408 -2.306482 -0.63037956 0.06833579 0.40633488 -0.5691478 1.0778233 -2.694829 2.8524213 0.41866952 -0.033980843 -2.839719 0.032637283 -0.59693915 0.2317481 0.088972464	Thiomorpholine is a saturated organic heteromonocyclic parent that is an analogue of morpholine where the oxygen atom is replaced by sulfur. It is a saturated organic heteromonocyclic parent and a member of thiomorpholines.
3083382	7.189484 34.129566 8.964078 -21.821144 1.848527 -49.12874 -1.8006808 19.646496 2.824868 16.876677 17.072525 -31.927294 -12.219257 -1.2849512 -0.45744044 -10.182505 7.8487825 3.070064 -64.31671 26.496939 -30.769636 -45.500225 -21.588242 -42.28895 -22.2407 22.059343 11.223135 35.564934 -15.093226 -26.271736 8.453804 -21.48235 -4.075102 33.13366 44.335953 18.39518 -17.779922 56.086563 -8.812096 18.530033 -29.031961 -5.1509976 0.315808 -7.694849 -37.54316 -3.3676605 -7.688252 18.735865 -9.223041 48.312065 35.702873 6.1675386 28.649246 18.734175 33.39221 -14.021508 3.8615625 18.170498 -7.669679 -15.739523 9.321592 -45.10538 14.375963 55.47304 3.6720393 1.1109251 12.504945 -0.58078814 12.823625 -11.096843 -1.6585386 5.4265676 -37.89921 24.660336 -4.5601707 -2.2244415 -29.623672 35.944534 4.7363405 15.833014 -38.608143 -19.693071 -4.6513267 22.903175 16.00842 -15.505575 26.746586 15.4638605 51.813538 -16.77992 4.438154 13.660878 10.457801 5.9926996 -3.1147647 2.0657806 21.535683 -3.7700882 10.23501 8.934938 33.911697 11.3531475 -39.12876 -11.612763 -8.718908 15.13656 -4.556208 6.2595034 8.0732355 39.415638 -28.926538 15.003112 -18.566 -3.0197592 31.07226 -16.139353 -12.704075 20.931719 34.094887 32.948803 39.015404 16.523539 -46.53617 -9.393297 22.113142 -60.765438 45.97038 48.725067 -18.373257 29.98667 33.3377 -3.7831678 -40.907806 41.15897 58.03799 -6.921612 17.829195 4.0152397 68.26785 19.03972 -27.11239 -0.41850534 0.69357526 24.50377 65.33922 -59.801422 -21.299139 55.400166 -36.456356 9.870978 19.545626 9.75968 -41.159557 12.507603 -9.44856 22.766932 52.939045 50.264587 67.88141 -11.067078 -54.306847 3.0776527 -35.03042 -20.219711 23.368513 -7.8337812 67.65566 30.599243 -35.61802 17.408401 23.159098 43.552704 15.657992 -3.5543196 -14.576337 1.3154861 67.281006 40.584877 -35.858414 -38.330414 -10.217689 1.2900224 -34.22806 9.14288 27.362991 11.733616 -4.459273 -6.073466 25.863619 22.97942 23.640642 47.19525 0.6707138 4.9765887 1.1378427 16.858675 16.246796 18.724556 13.396446 4.8065987 -22.161436 -5.4255958 23.304153 32.818764 18.783367 -18.599434 4.9292393 -1.3516967 6.7833505 23.120226 2.330974 -6.6455507 -0.054353148 -24.472313 -5.0872135 9.875595 -26.42922 -6.455721 35.75248 -16.236311 -12.948478 16.2979 -15.397265 33.988747 -61.521664 -11.500171 -30.222073 16.602339 -14.897863 28.820744 4.224895 14.786566 -11.8898535 -14.486089 5.2693644 0.08487098 47.12978 0.77934533 -37.571552 -15.747061 -2.3862927 -6.5979295 7.662181 -11.002542 31.96164 4.9918246 0.4136562 -18.440569 -17.604433 11.8176 27.947514 6.6356435 -12.392845 15.69466 7.763114 5.6849203 19.116465 -42.692177 -22.70065 -0.44475853 -7.6797457 -26.7478 4.8837037 -14.275684 22.991863 -6.873373 14.866726 -11.256675 36.447613 -18.041288 -6.397206 -4.2598705 1.967864 2.6702323 34.343327 47.60293 -18.081402 -28.76217 24.858322 -1.7958835 -13.419479 -6.6557207 -5.444675 -0.65008533 36.78727 -7.602068 -3.9039178 -8.080686 31.061092 8.770042 33.315155 -14.779324 50.287132 -10.563063 8.925071 -55.423893 4.092532 -7.663012 27.23162 27.900003	(KDO)2-lipid IVA is lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)2-lipid IVA(6-).
24779603	8.833454 8.085858 -1.0330074 -9.768766 -4.181656 -9.551302 -9.314196 3.498827 -3.6541002 12.847642 10.791301 -13.575951 1.2182198 8.879758 0.9178575 -2.4245963 8.199751 1.2208912 -14.765842 5.709646 -12.38824 -10.034627 -9.260917 -12.227727 -12.459851 8.196088 1.8778731 25.397655 -6.7973967 -10.667047 2.5930886 -1.7972286 -4.7689877 10.61833 18.870613 4.8734903 -6.271084 14.702965 -9.395865 6.7650337 -5.0946755 -5.986783 10.9192705 -2.3291953 -10.385307 -4.541556 2.3056324 0.73609084 -2.1975682 11.3719015 11.706588 -1.1462084 11.467664 2.7158086 5.928923 -0.8438555 3.035512 4.780464 -1.1618009 -3.265335 4.1685247 -17.821232 -2.4201436 22.549213 0.77797306 -0.5777389 2.6554873 2.537603 6.6208463 -6.9052672 -4.968694 2.2794354 -10.4916315 2.954159 2.1169116 -4.7551193 -4.466006 15.574435 6.067681 6.7848525 -8.980717 -0.45029694 0.39667505 14.89897 4.9238806 -8.697945 7.0489464 -2.5643988 24.688862 -11.93095 5.3155003 3.0431914 3.0428972 0.6190555 -2.5590072 5.287328 -1.5143567 1.8768071 0.08375199 5.0625234 3.9878051 -5.830897 -12.625735 0.33726364 -3.2674763 9.468784 -7.6803823 -7.9085207 -2.993605 15.67186 -13.104695 5.3474298 -4.6436696 -1.555881 4.876432 -5.23969 -2.702806 4.360369 10.978951 16.402992 14.434987 6.603007 -5.489105 -1.7286426 10.911579 -25.886396 16.802176 15.0914955 -5.1062703 14.237562 17.305775 -6.0450187 -12.909563 5.090788 12.658069 -1.0114106 8.236902 7.171822 19.524424 7.1208563 -12.912031 2.424345 0.7104678 9.055783 8.729504 -20.502106 -9.3445215 13.108627 -12.959712 1.4804856 -3.2880669 -4.7682533 -13.184501 5.8453064 1.5661905 -0.7737397 7.974935 13.5916815 19.045685 -3.9828205 -16.250198 4.882679 -10.742066 -11.8554735 -5.2256017 -1.2626845 10.820957 10.38436 -8.694913 3.7751954 1.9197677 12.126326 -1.619701 4.952897 -4.9015145 -4.438969 10.372789 14.008926 -14.543545 -10.44177 -0.096958175 9.4404125 -9.553904 0.50952184 12.548214 4.7596626 -3.8642366 1.0578622 7.809111 13.067643 8.184585 18.992226 2.9259715 -7.7902865 3.129701 2.3820348 8.560863 7.1919603 7.5530586 6.386529 -0.740646 -0.32294446 10.47264 10.496965 6.4491425 0.07690911 4.3947425 -0.8374467 2.7049007 6.1807375 -4.0685663 -3.954938 -2.2008946 -14.942287 1.4753163 1.577838 -2.9779048 -6.5855923 5.9683576 -2.8021417 1.8675903 0.19967027 -9.624851 4.3877554 -15.600032 -4.2275496 -9.091246 1.8835094 -6.260376 13.748994 1.4830887 0.6268466 0.88972825 -7.041707 5.5384226 3.844767 14.296645 0.12412462 -3.767241 -8.602325 -8.722515 -2.66973 0.82777214 -0.11501679 -3.0526562 3.8972418 0.15564612 3.1177714 -6.7801156 1.6870037 8.469622 0.5299271 -3.0427606 4.3517466 1.4105513 4.215546 11.869149 -9.179878 -4.7845902 0.009629339 -3.8376198 -1.7639668 -6.9365716 -3.4041867 -0.2152482 -2.1185865 2.7633758 -8.004292 11.898236 -3.7654047 -6.3407655 -7.162414 -4.2418637 9.260329 8.36598 6.3928733 -3.447616 -4.013731 5.563982 -12.010335 -16.278975 -2.1293814 -3.3029256 0.659932 9.2094145 -3.0928762 -10.286413 -4.2950983 15.293063 10.081271 9.894315 2.6431413 17.41395 -2.3390117 -1.507283 -17.168083 5.1569104 -2.9045906 3.1107848 8.528317	Cholesteryl (9Z)-heptadecenoate is a cholesterol ester obtained by the formal condensation of cholesterol with cis-9-heptadecenoic acid. It has a role as a mouse metabolite. It derives from a (9Z)-heptadecenoic acid.
91853213	-2.06359 9.764977 5.7807636 0.36359096 1.2713976 -25.142185 2.3400419 -0.97888196 15.641001 4.5448327 -1.8791751 -7.1039715 -12.080434 10.155642 6.147769 -2.7250433 6.449723 -9.716505 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.2050831 6.6143055 2.3704214 -6.76058 2.215778 -1.1922061 4.412543 10.648258 21.612856 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676755 -14.919444 3.769613 -2.4118617 1.9644978 -3.5888467 1.0260633 -0.81063986 7.9482026 -1.18456 25.397507 8.108898 -3.349309 11.587837 0.17547323 18.08666 0.9401362 -4.9625025 10.897422 -4.13095 -2.1105661 4.8483095 -9.430394 0.4831769 6.7329593 -6.5756145 -1.121744 4.051073 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708821 6.0016317 1.5792539 -7.4808197 -18.778946 14.542602 -2.480696 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109304 12.039173 3.2024045 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096908 2.4569402 -0.78678215 -6.3797154 10.57263 4.461856 -0.024191007 -4.386026 10.69521 -0.5142591 -16.574554 -0.29122794 12.221344 5.652648 0.42368233 3.583502 2.7334886 3.9864655 -8.208828 7.665515 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117586 3.396108 -15.278109 -4.696921 5.992447 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.7951472 4.718785 -12.701147 17.519432 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.96265185 5.6210523 4.1253657 26.930302 -7.1906304 -10.440323 18.550915 -15.252852 3.3031316 12.598665 4.5629306 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.481809 22.842836 -5.5613875 -20.946596 2.0220387 -9.382184 -0.96448976 7.034372 -2.9003055 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.4606557 14.348917 13.402825 -2.9803586 -0.24613522 -13.616086 2.661696 -12.485177 -0.47631443 1.7753136 -5.0790567 5.563492 -11.128672 3.0854442 -2.3031795 8.16476 6.598734 2.4498444 8.263756 0.97093815 10.112075 1.5765295 1.5789735 2.1994355 2.138904 1.7463208 -1.2668688 6.7114873 15.190017 6.9104986 -1.4055619 -4.0766892 0.34784514 -0.34836125 10.170877 3.3217762 -2.3562279 -10.271431 -4.705947 -6.9560122 9.837888 -2.529979 1.1038871 6.3642783 -9.171962 -3.1189175 -3.2493124 0.24292322 11.618442 -4.1640487 -12.765195 -11.9555435 2.1107733 6.83987 3.8187387 1.3634396 2.7606924 4.4620786 3.4438949 -3.9811432 0.82010084 14.689736 -0.3664475 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091952 -1.1593832 11.165529 3.4968185 1.2921618 -8.900146 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835399 -7.0151844 3.6926045 -0.102335155 2.2739282 -5.360998 9.611773 4.8704286 10.340719 -1.1075387 0.85023534 1.7847214 0.47953257 0.2612836 18.720427 18.864527 -0.71344286 -8.496693 8.579224 7.490247 2.326954 -4.950394 1.5994399 -0.8483986 11.908119 -10.640167 -7.5221286 -6.2121944 14.596338 5.00286 3.7617486 -6.518439 21.487717 -1.0365297 5.612374 -16.556736 -2.1216745 -4.942772 9.6094475 4.876828	Alpha-D-Galp-(1->3)-[alpha-D-Galp-(1->6)]-D-Glcp is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been converted into the corresponding alpha-D-galactopyranosyl derivative. It derives from a melibiose.
644245	4.3659916 7.2797933 4.546527 -16.207632 5.0927577 -9.745762 -4.9868164 12.2954855 -11.951268 6.1021786 10.810703 -18.167982 1.2374974 -8.085194 -4.5891886 -8.271795 -5.3109803 10.579953 -17.59021 -2.0029132 -12.607511 -8.277732 0.15089184 -27.504852 -3.7755508 17.261465 1.7864786 14.544592 -11.672944 -10.82126 3.399372 -10.749562 -1.753533 11.849374 12.611339 12.219852 -12.183793 29.242104 -5.6185675 15.636686 -5.3770556 -20.332203 -1.0777227 -3.7366645 -19.99634 -1.0905529 -6.466457 8.060295 -1.5021367 15.109098 13.853722 8.018934 11.832713 11.268745 10.172044 -15.157238 5.1434584 -1.8808838 1.6554856 -6.2106414 -4.3124285 -22.537443 4.4829865 25.453766 13.185223 1.1407834 -1.8405657 -2.7285733 4.584926 -3.46967 -2.0579512 -4.691667 -8.475749 12.567993 -5.001933 0.6676927 -0.7866622 10.961536 1.7328036 2.1690965 -15.5357895 -4.492584 1.2190908 14.597903 5.4506955 -1.4304109 8.576039 6.824661 25.200659 -10.926458 5.8765707 13.591535 10.466546 -2.4048684 3.2906325 -1.2723457 2.0163732 0.5061132 10.273831 17.137592 11.168167 10.96364 -10.253335 -1.5101057 -16.985163 10.009926 2.931224 6.0552588 7.392799 18.681616 -10.277999 12.156263 -15.524012 -3.55659 3.9910862 -3.9034722 -3.2254863 8.565786 12.448292 20.121586 23.065557 9.520849 -16.566792 -1.129349 7.397909 -27.84318 13.619791 21.908459 3.2503853 11.590264 23.57015 -13.457096 -7.667665 9.560926 13.536482 -6.1614056 9.2694845 5.743549 27.937399 -3.5677025 -14.679715 2.499524 2.501366 10.778112 23.089361 -30.33426 -10.81623 22.445593 -16.712729 3.3068833 7.3254676 -0.29670566 -12.834043 6.8768544 -11.90062 7.352031 12.601229 21.110205 29.735165 -0.795367 -19.382885 3.443308 -12.838669 -15.703576 15.7836685 3.6313946 12.65967 18.06165 -8.807265 15.700155 7.9487176 18.50104 -3.1981559 0.7450198 -5.931517 -1.8558111 28.681425 12.3839035 -27.844143 -29.30848 2.3545144 2.623523 -9.598761 4.5651703 15.45888 9.760064 -2.9660351 1.0661215 12.001323 19.792253 5.2911477 25.406075 -7.9205346 -1.4304373 -1.5350165 3.0825481 0.49603692 15.109906 11.188586 2.8211064 -13.67722 -2.4002562 7.525407 7.5054927 3.826995 -17.565338 1.1469271 1.41577 -0.418678 1.2831793 -7.856085 -2.4238157 11.145129 -18.432253 -0.20891708 -0.57892144 -16.435526 -2.990489 17.400736 -8.384509 -7.0348682 11.796098 -9.864348 9.730186 -36.83089 4.2746844 -10.389934 0.7077332 -14.851364 16.926281 -1.4335504 2.9686422 -13.104057 -8.626614 1.735291 0.48861772 22.300621 2.5884264 -8.886119 3.971786 -1.5425556 -7.9874215 7.527096 -5.36594 8.733866 8.040846 5.5067005 -6.703911 -8.670198 15.772246 12.451338 -2.0093536 -2.2904298 5.3764353 2.6841028 -7.5005355 12.060857 -15.7270155 -14.541023 -8.648388 3.051209 -12.10724 -0.91548 -8.550956 11.761793 -0.7530761 1.2613062 -13.824432 16.879635 -7.030541 -10.898677 -8.53984 1.5255842 4.459805 2.1581097 22.469778 -9.651676 -9.320284 15.039117 -8.660137 -10.957068 -2.4820023 -5.5348144 -5.0631905 19.14181 8.138612 2.8191795 0.19039083 13.937583 11.594635 17.799683 4.737437 12.989226 -0.66881144 6.7546134 -16.668026 11.6319 -1.070398 9.715813 11.190648	N-hexacosanoylsphinganine is a dihydroceramide compound having a hexacosanoyl group attached to the nitrogen atom. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-acylsphinganine, a Cer(d44:0) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a sphinganine.
91858015	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	Alpha-D-Manp-(1->3)-D-GlcpNAc is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose. It derives from a hydride of a N-acetyl-D-glucosamine.
91457	6.503369 3.051314 -0.71867967 -0.66746545 -4.725484 1.1193235 -4.011665 0.09802295 -1.352582 7.503435 4.7231345 -2.2209234 0.27756652 9.163312 0.97847086 1.2347593 12.171845 -0.87448853 -4.174159 2.6651511 -3.7147658 -3.6770566 -4.910889 -1.8809146 -6.3696513 0.07171886 0.9804667 11.438196 -0.7792921 -1.5986103 1.2658863 2.0533233 -0.63002676 4.7628975 7.0564704 -1.3218769 2.124327 1.6468657 -3.2475796 0.16495293 -3.544873 0.43401206 9.012288 -1.8312948 -0.69964963 -2.3796732 3.107706 -2.599829 -1.9798225 2.2339814 4.1714687 -2.7750564 2.9777582 -0.3426466 1.1918491 7.522619 0.19397388 3.9706597 -0.57231045 -0.2804705 5.3115325 -5.277811 -1.5514693 9.067598 0.20885672 -2.0048244 1.4976366 1.6725295 2.6675334 -1.6894118 -2.558455 2.1569161 -3.1818173 -0.23528199 3.8618314 -1.3005208 -0.57724404 6.74549 3.9384873 1.855925 -3.2510047 0.05950108 1.3757637 5.777917 2.214761 -4.3930726 3.0169575 -3.5772808 9.385433 -3.033433 2.014002 -0.8604981 -2.533862 2.7064173 -1.9352155 4.336028 -0.8875974 1.9827424 -1.650393 -0.10036483 1.7467879 -5.302599 -2.6705909 0.638999 2.994007 3.015493 -6.046217 -2.2993133 -0.62021506 6.095369 -4.7715054 0.48483118 1.0109122 -1.1069683 2.3845398 -3.294311 -1.0993207 -2.1981416 4.3224506 3.9694705 -0.61797094 2.3315995 -1.8972659 -2.1488562 3.234237 -5.732087 4.6065097 0.73127496 -0.8770204 6.679152 0.6276625 -0.03431706 -7.890311 1.5086819 4.497155 1.5965819 2.4933727 3.6018877 4.5817585 3.7249231 -4.8649116 -1.4515946 2.050782 4.4782343 0.82350916 -4.087419 -4.3055863 4.54033 -3.7923572 1.2074821 -3.994656 -1.9925443 -5.1812577 3.6442459 2.4409335 -1.9646977 0.548792 3.8327034 3.442889 -2.1042597 -1.2168329 1.7396879 -5.1542387 -3.467785 -8.548986 0.7872368 4.7978673 3.1374886 -1.508281 -3.1254268 -0.6773015 2.9191172 -0.2844062 0.02294295 -0.44486064 -2.7280645 -0.31605652 5.246191 -1.2072519 3.868887 1.0332522 1.2783458 -2.3458767 0.8856716 3.6871903 -1.7030838 -2.493791 0.2583723 0.43253645 1.3267332 4.395653 2.7136545 3.305361 -4.4270906 1.5593048 3.2403805 2.9800308 -2.9052901 1.7829795 3.6319017 2.679062 -0.017781824 3.752234 3.730628 0.40934736 2.1488526 1.6038651 -1.7761033 1.2395092 3.2952611 3.2304287 0.16143025 -3.7465901 -2.164131 1.9032995 1.7288401 0.36871856 -2.9810164 0.97762865 2.8136358 4.623527 -3.3993373 -1.740146 -1.0763465 -1.9592707 -5.8501472 -2.0793934 0.315273 0.73574924 2.7141201 -0.41984606 -0.871376 4.4252853 -0.6868497 1.6626546 3.3058152 2.0526283 0.655176 0.33372396 -6.7519855 -2.3759456 -0.95686346 -2.4194746 -0.23822075 -3.808039 0.38421398 0.42555568 2.6268315 -2.3313332 -2.6305025 1.6255605 4.514464 1.7340097 1.5168786 -0.5621905 4.5153747 2.6810753 -4.1275373 0.7673646 0.050023858 -5.2362814 4.2588606 -3.9621346 -2.148014 -5.2226043 -3.5112095 1.3910226 -1.9271613 4.063822 1.1663239 -1.3013701 -0.76329577 -2.0072675 5.1674747 3.7821872 -4.294686 -3.0387793 1.3856878 -2.7642286 -4.4579253 -9.171632 -3.009065 -4.501313 -0.08511989 -0.60422575 -5.898618 -7.6544867 -2.6827178 5.614011 3.1376386 2.0069156 -0.45917135 8.911605 1.8341558 -2.8900049 -8.27758 1.0190055 0.030525506 -0.0613574 3.8890224	Beta-eudesmol is a carbobicyclic compound that is trans-decalin substituted at positions 2, 4a, and 8 by 2-hydroxypropan-2-yl, methyl and methylidene groups, respectively (the 2R,4aR,8aS-diastereoisomer). It has a role as a volatile oil component. It is a carbobicyclic compound, a tertiary alcohol and a eudesmane sesquiterpenoid.
194763	1.6268399 2.8274183 -1.0205299 0.63874626 -1.2353158 -1.3178805 0.45145166 0.9427738 0.88315576 2.2325363 2.696196 -1.7940744 -0.25349858 1.9876698 0.54387033 -0.1912622 2.1291354 -0.8158594 -3.739983 3.0375695 -2.26115 -2.542803 -3.7343483 0.46624172 -3.3118317 1.0988282 -1.0894642 2.607666 -0.19380844 -2.1109874 -0.36972547 0.7316606 0.9603624 2.0683584 3.8647327 -0.2540545 0.108655535 1.4036734 0.38035202 -0.7892227 -2.4264195 1.3985274 1.8964188 -1.2749691 -2.1605399 0.695807 1.1971016 -0.73593986 -1.5654513 -0.41286242 2.2192793 -1.7476977 0.30828226 0.5574618 1.3510131 1.443494 -0.5193136 0.8600573 -1.6060841 -1.2714987 1.6337321 -1.6031109 1.1392924 4.424506 -1.3947133 0.47136855 -0.16354577 0.48964155 0.9202005 0.08159582 -0.5297202 1.3548763 -3.2406518 -0.040353443 1.3707886 -0.12699701 -0.5467316 3.0816884 0.652952 1.7294953 -0.4643433 -1.3239906 -0.20812713 1.7160794 -0.32621714 -1.3377928 1.9891001 -0.872696 3.4058194 -0.918408 0.31526297 -1.0643731 -0.8891161 0.12928382 -0.77816385 1.1026783 1.4683533 -1.2844243 -0.12910523 -0.2750637 1.9698571 -0.2744695 -2.0861812 -0.07750583 0.72078884 -0.17213531 0.083971545 -1.183294 -0.002200894 2.7447352 -2.0657082 0.42459267 0.58627236 0.22514218 2.6983569 -0.4650335 0.009966062 -1.3971459 1.0788682 1.7973912 0.5064076 1.0515108 -4.458867 0.17885835 1.1377335 -1.9946798 2.6617405 1.710102 -0.3289578 2.1999888 0.9872212 0.7630932 -3.6150842 1.4722316 3.5872865 0.11810106 2.7261477 0.051183984 3.3893437 1.2478454 0.032895625 0.35058102 0.5115087 1.8757594 1.8072641 -2.164196 -2.4359944 3.5961175 -1.3910532 0.9614904 1.214628 0.28293368 -3.0616791 0.40706646 -0.062142253 1.5545774 2.839237 2.564085 1.7683516 -1.443786 -0.5604809 -0.1883241 -3.5517106 0.5643338 -1.1803793 -2.0311317 4.5968738 0.7759154 -1.9445137 -0.8720043 0.4111774 1.6075791 1.2738353 -0.4735254 -0.29249462 -0.625952 1.9546211 1.2437457 0.80721545 1.009466 -2.0916247 -0.04074344 -2.3628447 -0.28661495 2.1525886 0.77028614 0.1887053 -0.14112037 0.3223579 -0.7265197 2.5679104 2.5643425 1.8762534 -1.9982166 0.15490863 1.8980136 3.102533 -0.8055955 -0.6207196 0.1341748 -0.9682674 -0.5819162 2.9396977 2.2405958 2.205878 1.2600611 0.62769043 -0.31675738 1.0359656 2.7225256 0.8582119 0.37801325 -1.1326487 -0.98127055 1.4051358 0.16897058 -0.5150237 1.3389058 2.3151135 1.7520503 0.49886984 -2.6178172 -0.7557088 0.81137943 -1.2071692 -2.863925 -1.3925195 -0.29672086 -0.04042393 0.84838784 -0.10860025 1.493631 0.59038246 0.93149394 -0.77308 0.541322 1.014787 -0.35669768 -0.7503886 -2.2292433 -0.4119655 -1.134135 -2.040744 0.5615085 -0.7080277 -1.3665482 -0.7259005 0.5703692 -0.6817008 -1.4897941 0.91996837 0.034691475 1.0437913 1.4854536 0.80863345 2.5907 -0.113710925 -2.5685487 0.318289 -0.21358496 -2.0585582 0.491224 -1.4187644 0.08917296 0.096411645 -2.1218038 1.4401238 -1.1672007 1.2804245 -0.7698517 -0.6642701 1.4791882 0.12963432 -0.39773834 2.5478559 0.09923281 -0.65549845 -1.3718119 -1.0738676 -1.1535343 -0.29242486 -2.7507105 -2.0911186 0.15359586 0.8320306 -3.5081887 -1.6882366 0.27793527 1.183378 0.40732402 0.6941374 -2.6017923 1.8601285 -0.17093384 -0.23275875 -2.283608 -0.57951677 0.5862632 1.0278487 1.7073513	1-aminocyclopropylphosphonic acid is a member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a 1-aminocyclopropyl group. It derives from a phosphonic acid. It is a conjugate acid of a 1-aminocyclopropylphosphonate(1-).
6544	1.862109 3.0752249 -2.4452178 -0.7253485 -2.567887 -0.044965178 -2.221653 -0.26401454 0.2421813 2.4160237 4.2462792 -3.0307488 0.46556073 7.548196 1.5387642 -0.93758047 5.171938 -0.35659623 -4.2607155 2.1416698 -0.42961574 -4.4663105 -2.636767 1.1822195 -1.9362715 -0.07359627 -1.0479591 4.930794 -0.45819363 -2.8348138 0.33811367 -0.38599563 -0.47053286 2.8604047 2.4656603 1.5599391 -0.1559749 1.9055728 -1.8638254 -0.34604862 -1.0478895 1.42016 4.8652644 -3.12362 -1.0753947 -1.011047 1.3467187 -1.9431019 -0.36874473 0.6339533 3.3830726 -2.2697852 1.3304548 1.4769402 0.22723131 3.4650338 0.20362473 0.836293 -0.9708192 -0.06950304 2.3578627 -1.6061388 -2.3601837 3.2629788 -1.8203926 -1.0365564 0.98816025 3.930592 -1.277262 -0.9949534 -0.5658647 0.14298226 -3.5419092 -1.3907557 1.9417028 -0.5872016 0.15042844 3.6755083 3.0625813 2.968492 -0.58337945 -0.4479174 0.12097204 3.4759197 0.1513998 -1.9499348 0.80302495 -2.5009398 4.9720306 -2.4560068 0.15065023 0.18193826 -1.2277949 0.2909716 -2.1218557 3.5318797 0.5593365 2.1004734 -2.627765 -0.52494895 -0.14781661 -5.8513527 -3.0329528 -0.32747775 1.9127494 1.1313518 -0.99986035 -3.847632 -0.7748306 2.3959503 -3.4056802 1.4505917 0.10296205 -1.2088221 2.5173728 -1.0054914 -0.17118722 -2.191006 1.9750248 2.3997571 0.91648614 0.88643193 -0.9818306 -0.8191123 3.6178503 -4.159116 3.2167552 0.38417274 0.18457276 3.444111 1.1556554 1.079246 -3.3959405 -1.5289166 3.8727574 2.4901607 1.3399028 2.1514606 3.1697545 5.0714025 -1.7446959 -0.12761053 -2.0222113 0.9105779 0.22852471 -2.390128 -3.1973994 0.5124936 -1.415127 -1.4045932 -1.7520002 -1.4272397 -4.671763 0.6347167 0.95363235 -1.0904412 1.0740469 0.7612043 0.4425327 -2.1635337 0.15808564 1.6492293 -2.5538723 -0.98165464 -2.2681615 0.12152814 1.9556582 1.0267632 -2.1099222 -2.053521 0.15698731 2.1916716 0.5787943 0.08443795 -0.21953602 -2.0510898 -0.1379582 2.4288948 -0.4057061 1.6907176 -0.3045449 1.5884128 -3.4242692 -0.67660654 0.9929247 -0.19065046 -5.345127 3.3217905 0.17751753 0.9015814 3.3198557 1.6846333 1.4338512 -3.0099053 0.5899377 -0.85662335 2.21037 -1.371068 0.41614398 0.31552565 0.6839954 -0.9268338 0.9934452 2.1040626 0.43370947 2.0265515 2.2720945 -1.3544767 2.3001485 2.3174186 0.3774706 1.9754131 -0.49448526 -1.3777548 1.7801613 -0.42312762 -0.4816488 -0.08504534 -0.2860997 0.86326706 1.4954996 -2.4906101 -1.3693444 -0.8976582 -0.8990854 -3.1338754 1.6411583 -0.67817646 0.4307085 -0.52210236 0.9893718 1.9680939 1.4360827 -3.3371902 1.539479 1.4411615 0.30342132 -0.73598564 -0.29117382 -4.0191817 -1.4139636 -0.2173003 -2.9214778 0.8292832 -2.924278 -2.3950975 0.88187706 2.3413708 -1.4204609 -2.1460674 0.55112475 1.2296796 -0.60238016 -0.21094756 -0.57820344 1.3866657 2.425057 0.0842023 1.8942472 -1.1069388 -2.5760567 -0.098788574 -3.2793262 1.1842986 -2.4852448 -1.4681306 1.4253254 -0.2312887 0.3141956 -0.76195 0.9892521 0.17570877 -0.80970895 4.8499947 0.9743743 -1.937598 0.34175003 2.7638 -0.14587069 -2.7232244 -5.2068877 -1.4880495 -1.1951698 1.4874998 0.66970533 -1.3903296 -2.5505528 1.3054246 2.287626 0.79272366 0.96005774 -0.08432089 4.6158214 1.3234289 -1.8057468 -3.8578644 1.2637503 -1.1429822 -0.62635684 2.4009488	Isophorone is a cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5. It has a role as a solvent and a plant metabolite. It is a cyclic ketone and an enone.
11211263	-2.7521012 5.8122153 3.5026038 -0.27087873 0.72530854 -17.517529 2.028858 -0.7271443 10.5153265 3.866263 -0.590683 -4.69747 -7.5353446 4.685976 3.7816615 -1.6227127 4.400619 -7.7226243 -20.280285 9.255529 -4.651026 -14.09407 -9.6657095 -4.783852 -7.577389 2.1845257 2.7661164 4.871943 1.5171727 -6.018652 1.8328133 -1.4839565 3.2340827 7.8509774 14.077878 1.1348426 -4.1756477 8.409344 2.8220565 0.64316356 -9.513257 3.76189 -1.0776534 1.3388935 -3.206098 0.29664394 -0.28162125 5.712321 -1.2045673 18.004267 6.3644185 -2.3008249 8.570698 1.222569 13.384496 0.22230981 -3.0379663 8.496222 -2.4383204 -1.9439628 4.465403 -6.3731027 1.6812776 4.425059 -5.728406 0.4613417 4.096507 3.5510724 -1.2342583 -6.726419 1.5613424 4.226889 -9.121444 3.4891093 0.2938763 -5.231242 -14.228342 9.245554 -0.9381458 1.7009411 -8.236179 -7.0451517 -4.893903 2.5701547 4.497801 -2.1433365 8.137032 2.2365417 6.9072857 -2.8636944 -1.2964586 -0.3790295 0.18377727 3.8861623 -1.3760153 -3.2869532 8.414808 2.5398567 -0.38352722 -3.1981668 7.9770207 -0.44622272 -12.092664 -0.716269 7.9563146 2.9648066 -1.1668825 1.8736503 1.9121376 4.3502665 -6.6711283 4.659981 2.9798687 -1.982728 12.3157835 -8.447317 -3.3784652 4.862815 8.819742 6.832834 7.771164 2.1749978 -9.815987 -3.6284885 5.3704557 -16.023691 13.742388 7.438698 -10.654059 7.7557883 0.063385844 4.883779 -10.843662 13.569562 18.433414 3.3033304 4.515455 -2.6536517 14.458909 11.655203 -6.0465946 0.12395858 3.2279313 3.9275541 19.134075 -6.9190106 -7.024159 13.852621 -10.860406 1.5955778 7.795208 3.025146 -8.983206 3.893345 0.28858566 4.723792 15.620548 8.16426 17.078577 -4.3215203 -15.95384 1.0527369 -7.6485868 -1.3697412 5.095903 -2.5385525 23.761301 6.897123 -9.139837 0.22647747 7.0527883 9.7075405 7.4859667 -1.773582 -2.4071786 0.81681323 12.203008 11.400011 -2.872544 -1.1672814 -8.750936 1.4946773 -9.038385 0.3749206 1.3500116 -2.94078 2.5824156 -7.1106434 2.3496327 -1.0813993 6.8036776 4.5593266 2.4843717 5.0569954 0.85266775 6.704564 1.728485 1.5980117 1.9822819 1.552204 -0.14186186 -1.682064 4.4807296 10.877142 3.9080217 -1.0427881 -1.3622355 0.1777792 -0.062051885 6.449244 2.3461246 -1.7293985 -6.1820164 -2.7358017 -4.2968283 7.596896 -2.6345282 0.23651484 4.796244 -5.3888125 -1.4797317 -0.2934805 -1.5379779 8.467896 -3.480579 -8.040956 -8.264466 2.477348 3.441598 3.7281 0.26460582 1.7389762 1.696367 1.6407659 -2.310881 1.1179405 9.084192 -0.43181366 -11.43793 -5.4012613 -3.0773613 -1.5788453 -1.3376265 -1.8755296 7.4730954 1.8535366 1.3086532 -6.058815 -2.3584864 -1.6958416 3.170474 3.3312511 -5.233431 5.3067565 5.567305 7.595414 0.33708924 -12.406346 -5.8342023 2.9383245 -5.8786907 -5.271617 1.89013 -0.63827217 1.4325509 -3.1957688 6.542481 4.4008646 8.259334 -1.655598 0.5005607 0.9875789 1.3756037 1.0814248 12.558052 12.680697 -1.2648215 -5.720703 6.4863915 5.8496084 0.10633218 -2.237974 2.233167 -0.13860722 8.389277 -7.747737 -4.6967564 -3.446256 10.187838 3.3643856 4.793342 -5.7690587 15.4875145 -1.4218298 3.537374 -13.252861 -1.9819783 -2.9422777 7.213277 3.9777708	Alpha-D-Galp-(1->6)-beta-D-GlcpNAc is an amino disaccharide that is 2-acetamido-beta-D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-galactopyranosyl group. It is an amino disaccharide, a member of acetamides and an alpha-D-galactoside. It derives from a N-acetyl-beta-D-glucosamine.
90190145	5.3625617 21.330347 3.769987 -6.47433 4.200389 -26.431978 -2.6674914 13.145646 6.062877 11.49082 15.046696 -15.2274275 -1.351358 10.430146 5.5543494 -6.8404646 7.093848 -2.57804 -34.26187 15.973312 -21.184921 -18.27197 -19.180178 -15.386996 -17.876368 5.641169 4.3831053 17.983541 -6.4663796 -14.192101 0.58378726 0.12201357 2.6845262 16.605818 20.343882 8.344051 3.7275844 16.528378 -0.6065495 3.4790154 -12.270672 2.228433 -6.163439 -8.287807 -18.452824 0.038040303 8.212425 0.66819215 -2.105209 10.636122 20.531023 -0.5020406 10.283298 10.544037 18.294966 -3.3901455 3.841705 0.26484513 -8.314274 -13.380645 3.720169 -12.408969 12.96211 17.235502 -7.0008492 -0.73273826 7.4485364 3.575034 4.0145426 4.1009836 -0.04698108 10.399754 -22.140978 7.5679984 -1.0467173 2.0563023 -19.386368 8.879893 5.672558 8.617126 -8.269735 -8.721478 -1.5938222 9.7977915 2.1212575 -4.641999 12.4319 6.8183675 16.99536 -9.768276 -5.329253 -4.405823 5.729694 4.880965 -6.411782 2.3476093 14.090476 -1.3272682 3.7001824 2.5043933 10.1241865 7.6618714 -11.556567 -2.4515545 1.0597552 -4.788533 -1.2063767 1.0390911 5.455491 21.087551 -17.491833 -7.493969 -11.757154 -2.198027 13.92355 -3.448704 -2.82444 3.057411 12.822791 12.949661 15.347448 -0.6615684 -25.615019 -0.16393545 10.844813 -20.442348 29.316368 15.755007 -4.3942995 18.95404 13.063779 2.0654693 -19.216902 18.95345 26.58906 0.12808171 6.2514434 0.36554512 27.500088 15.779244 -2.4333253 -5.971848 3.4525669 16.537579 27.14474 -23.149471 -6.8447866 24.449915 -22.24119 3.5421655 15.110014 -0.32192057 -24.871468 4.831203 -5.921884 4.9409833 19.447685 19.921387 22.274996 -12.747767 -12.784807 0.8342788 -21.5119 -10.283832 6.3209653 -11.0702305 31.561346 10.712374 -14.936353 -3.2594526 4.891989 12.378496 12.592906 -6.1559005 0.32061177 -7.131754 24.43802 11.177392 -2.665977 -5.2808156 1.4838413 -3.1020179 -7.250558 -0.7167633 15.155888 1.6157175 -1.9490992 -3.5086308 3.0757596 -1.364668 16.056307 11.416163 4.82579 -6.725556 -3.4320018 6.8572474 3.6703525 -3.8710914 -3.315109 -2.7099562 -6.7464 -8.6788225 12.701347 16.186396 2.661978 4.0335627 3.076765 -3.0086021 12.867299 13.129938 6.900426 3.1724758 -1.506255 6.1147656 0.76181775 14.036111 -5.8835917 9.523986 12.191235 -0.8217272 -3.9982364 -10.318541 -7.1976647 8.060912 -16.293144 -10.747474 -6.016811 3.1275833 1.0846839 -0.91785634 0.6108655 14.031497 -7.561719 -4.724632 0.98052335 1.1320963 15.891723 -3.8934464 -3.4728432 -6.0189595 5.1640096 1.731988 -0.6511648 -4.877592 12.519487 -2.435872 -0.32942182 -8.938238 -4.006444 -2.267722 14.318681 8.310368 4.8650904 1.5966449 -3.2652378 8.311208 3.5826392 -19.391413 -3.796504 0.1751849 -3.42454 -8.626429 -4.992825 -1.0754869 5.7441254 -2.9663317 9.603433 3.64793 8.886468 -7.57495 1.4768304 5.1498055 10.91029 -2.660738 24.307343 4.963849 -2.3859282 -12.898127 -1.2757379 2.0237179 1.7941124 -6.1366215 -7.7479086 2.6889787 13.055715 -10.786947 -1.4660686 -5.3010583 9.271189 -5.8924575 14.886946 -4.876147 16.220718 -9.205729 0.12228635 -18.774778 -4.97304 8.207076 7.072851 6.454869	2-hydroxyisovaleryl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyisovaleric acid. It is a 2-hydroxy-3-methylacyl-CoA, a hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a 2-hydroxy-3-methylbutyric acid. It is a conjugate acid of a 2-hydroxyisovaleryl-CoA(4-).
53356768	6.813278 14.331994 -6.9497647 -11.945583 -9.147151 -2.2530718 -15.280426 6.1469398 -4.406381 9.884642 13.627698 -16.975428 5.6744614 30.385735 6.2141867 -11.852033 17.097353 -1.9901087 -18.072361 4.962001 -7.1979976 -9.481531 -3.2602463 -12.633505 -10.150855 4.83779 -0.9373297 16.335197 -7.6746035 -6.732935 -6.698441 1.7661077 4.808298 13.192435 6.8465014 6.290648 1.3614143 13.208527 -0.64560574 1.8187535 -0.5973059 -6.2155137 0.93256056 -15.4236145 -2.7601326 -4.1761465 7.141194 -10.996152 -1.0874301 5.724977 10.366619 -4.6086917 10.294845 15.418859 6.4262795 12.562496 -2.0203996 -3.9065332 -5.5653872 1.8666452 7.00314 -7.5406365 -10.002208 12.894225 -2.7593346 -4.714242 1.2940305 8.319037 2.2391028 -1.4163918 8.424615 2.9154248 -16.970999 -4.998828 -4.719436 -0.8061283 -7.841953 13.17576 18.05858 13.3011875 3.421989 -9.898567 3.2858202 6.5120044 2.0718424 0.26564142 -2.8597667 3.0357516 8.963267 -10.233111 -12.322399 -0.5311506 4.177678 -4.1293597 -2.477108 6.597278 4.4238796 2.9685767 -5.8441744 6.4816847 5.8162966 -23.548265 -15.045036 -7.2822204 -3.5157855 4.650699 6.4514766 -8.819469 5.3380146 3.0256882 -6.6026893 3.6093714 -14.252974 -8.115317 5.494613 -5.7633486 2.6297607 -7.489881 5.409483 15.404621 15.200319 -6.8089023 -8.589441 -5.337451 8.699301 -14.588657 13.345069 1.3938001 -6.143565 7.5968714 6.7657275 -12.996478 -15.194418 -6.114227 20.871407 8.325845 2.8342056 -0.118971504 19.122152 10.979612 -12.100358 -4.575847 -7.1632724 10.622519 8.100414 -16.868174 -5.837442 3.5686471 -15.991961 5.7941117 2.4912434 -5.0691533 -32.58448 3.340239 -4.6727386 -1.2089825 6.7547097 13.392851 8.234041 -14.219624 -3.393436 7.950312 -3.6155088 -10.352271 7.2121143 -2.2586386 6.978998 8.457654 3.9972281 2.00883 -3.3981202 0.81920385 5.607665 -4.8524723 4.720926 -5.994831 11.522186 3.246739 2.030401 6.3487043 9.852446 -2.3873427 -9.353731 -8.353252 14.575531 -8.211535 -23.454739 11.316812 6.048745 4.8092175 23.18848 9.313646 -3.1250532 -6.357667 -4.970439 0.50826436 5.788408 -8.928771 4.571713 -4.3373423 -3.5208242 -7.2201986 7.3017645 6.770899 -9.968278 -2.781736 -2.0768778 -7.356057 13.068741 5.2735357 -3.2075036 20.19105 8.494947 -0.35923523 15.34653 -1.8616157 1.3261685 2.457582 2.5604517 2.8159456 4.609685 -13.14957 -12.632803 2.7724857 -19.041319 -1.9596055 14.354459 -12.965551 5.176173 -10.10327 2.7114527 11.29937 6.6655784 -21.517862 6.3600006 2.897447 10.451323 -0.94445556 6.885794 -3.1609564 8.259752 -4.7521086 -6.911001 -3.709463 -2.999166 -5.4853234 4.392325 5.2425146 -1.6238228 0.6754814 7.180746 9.348938 3.031464 4.4295716 -3.0908718 3.0444248 15.935112 -6.3090363 1.4851285 -17.637833 0.7952806 -9.585125 -10.641168 6.2530007 -12.485688 10.388075 2.4294531 -1.6640881 -1.0463548 1.9852167 -5.938021 6.2643595 14.366242 16.334152 7.767503 -7.954348 8.142715 14.223614 -0.3638042 -10.200708 -18.940943 -5.91583 -10.631104 3.7248647 6.38957 -4.52161 0.13096645 -4.372213 11.496388 -6.423737 6.573123 2.9104419 15.827352 -3.5111542 1.1856166 -9.359353 5.599508 8.526745 3.7366695 6.7493463	Heme d cis-diol(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of heme d cis-diol. It has a role as a cofactor. It is a conjugate base of a heme d cis-diol.
9577379	-0.46665344 1.0103098 -1.6857102 0.88595855 2.5895422 -0.056065075 -2.470829 1.1130792 -3.3151145 4.3039837 3.0592458 -5.282933 2.1249723 0.9422992 0.15762267 -1.8321801 1.2954589 0.58929753 -6.4656787 1.5484066 -2.017494 2.0229962 -1.9975005 -4.3109455 -0.89547604 2.694794 -1.516778 2.0291843 -4.2531843 -3.407836 -1.646827 0.53427976 -0.64600855 3.9699798 1.8293686 -0.87206316 -3.700191 5.1827817 1.4773214 0.77536505 -0.38226053 -2.9399004 -3.2371223 1.7051618 -4.984367 -1.7535853 0.30489224 -0.76130694 -2.995649 0.9869849 2.342411 0.6357843 2.2222419 2.7313578 2.1709173 -1.3573403 -0.8286462 -0.18934362 -1.104289 -2.0269105 0.30560654 -2.5804899 1.3260819 3.7563336 0.95438385 0.84344983 -0.8987366 -0.19387461 0.12673616 0.825414 1.3045439 -0.19060585 -3.9985642 1.8919165 -1.441028 -1.1288079 -1.7562305 -0.9534384 2.6102164 2.5639951 -0.21520218 -0.8013445 -1.9130225 5.975633 -1.3806769 -0.17576966 1.8216503 2.2056284 3.4659812 -0.71727693 -0.23815736 1.9812152 -0.84081805 0.37720746 -1.968104 -1.5100461 2.3916929 -2.8665285 2.4187405 3.4866447 1.3400602 3.0621352 -1.3724043 1.7737075 -1.4078563 1.7973764 3.6885672 -0.80030113 0.93467176 4.9804163 -4.274097 3.5249286 -3.3384588 -1.4105163 -1.790872 0.7616212 -0.3004032 -1.116989 0.8434124 2.8357046 3.9548304 -0.8958171 -2.3104286 -2.3691928 2.4689488 -3.7639482 4.6050615 2.0857477 1.837878 4.7680864 4.0074205 -4.9529076 1.0263596 1.8715912 0.1845018 -3.511617 1.5140827 -0.29412022 2.8308306 0.20036857 -3.3892329 0.6133724 4.7351522 2.2364793 4.769233 -0.6829424 -2.5569463 3.8017356 -5.079712 -0.11761793 0.69485635 -1.5477543 -0.70051384 0.17523605 -1.1714883 0.35738802 -0.290155 3.4528232 4.841346 0.95778835 -1.9333555 0.8915264 -3.1014824 -0.11562304 4.4973702 -0.07128585 1.8253808 2.9617531 -0.15322873 0.119420044 0.64956623 2.0053225 0.24509567 -0.8253905 1.5964143 -1.1582994 6.107067 0.35473204 -3.9346597 -3.8614612 0.922255 2.591178 0.57250917 -2.4774628 3.867698 2.322712 -2.8709629 -1.055007 3.7310915 1.8597286 5.948165 3.9309258 -0.6804421 -1.0799181 -2.7004666 1.3647052 -0.8533761 2.3883934 3.5464773 -1.2416532 -2.7346838 -2.638168 2.202408 1.1597934 0.5134665 -2.6462798 -1.3757064 -0.89976233 1.7546462 0.7348199 -3.8807445 3.7127955 3.232376 -1.3991234 1.9812261 2.2943327 -2.117703 1.9142842 2.2000322 -1.7753743 -1.3658334 -0.9617045 -0.8004696 0.4754362 -6.479569 0.074942395 0.13055924 -3.3435256 -1.6051767 1.899715 -1.126623 2.8726976 -1.9960859 -2.0739934 0.07402708 2.8499453 1.9425757 -0.70993674 -0.20573983 -0.36433816 2.2033212 -2.998197 2.090031 -2.1460133 -1.819812 0.42522767 3.9745264 -2.3131561 -0.5394304 4.424368 0.24613917 1.1719922 1.2682993 2.6771088 -0.39851606 1.4430816 2.7681565 -5.5558376 -1.9836595 -1.8625551 1.6766446 -2.148214 -2.3615112 -2.5072381 1.412174 -0.7382324 1.825293 1.1466682 2.762711 0.06527336 -2.233725 -0.7916938 2.7334032 3.5099213 1.3016465 0.25995886 0.21623747 2.1011012 3.4668038 -2.1201556 -2.6590695 -4.366064 -4.5575056 -1.602708 5.2429976 0.8686564 1.9658195 -0.3315693 1.7230858 1.4701627 3.4576132 0.0050138235 2.1312861 -0.38787562 2.1478488 -1.1142255 0.8226754 2.6834695 2.2103615 0.3273486	(R)-sulforaphane is a sulforaphane in which the sulfinyl group has R configuration. Naturally occurring compound found in brocolli that acts as a potent inducer of phase II detoxification enzymes. It is an enantiomer of a (S)-sulforaphane.
21676177	-4.001411 2.2012246 -2.376072 -2.803406 1.7314646 -16.119926 -7.207971 6.5637736 2.7085378 2.5774014 14.100062 -12.487158 -3.6202755 16.103518 12.263318 -7.0104055 2.1442955 -1.7559959 -20.037823 10.460631 -12.056194 -8.332142 -1.3677776 -9.249437 0.9606372 -3.60164 -0.8011575 10.780464 -11.176334 -1.2616857 -4.770993 -2.7470522 3.2128227 8.11039 1.3533564 6.812691 -2.0927217 6.844172 -0.540539 -5.3119683 -0.30655122 1.9755073 0.6327368 -2.9218974 -0.07387325 -2.6896384 14.083039 -8.258561 -1.8453473 12.541274 9.474051 1.6259265 8.842651 9.599088 -3.538269 4.9906263 -11.901946 -3.7597647 -6.967301 -3.651582 -0.68250966 -2.1079674 -5.3317347 -1.0558021 -6.1035204 1.0338279 3.1615136 2.4223847 1.8943589 5.244854 6.607161 -5.0995646 -0.058661744 0.6281984 -7.2486672 -8.34913 -14.384047 18.022604 14.340471 14.161057 2.9393063 -8.48525 -1.5900508 -0.06395793 0.17479303 -1.5155401 -6.180387 2.169647 14.488221 -2.7784111 -2.0154464 -7.1949925 -6.0301633 2.0661094 1.5616772 1.6418637 12.179641 -4.399759 -6.2276998 4.781506 -6.1448193 -5.7194815 -12.864849 0.56025064 5.119554 1.90403 -1.6430143 -10.906655 5.179971 -0.67993605 -16.153267 -0.4788003 -1.0067192 -2.2334518 10.677423 -1.3832052 2.184722 -1.2696382 1.5094862 16.006813 11.5261545 -0.79842144 -10.992699 -10.665088 12.056035 -9.2686615 11.543563 3.361479 -4.538152 3.2231243 5.1931286 -1.6557119 -6.8057604 4.1739745 10.800786 6.4451184 5.7659473 -8.516572 4.0677958 11.004534 -8.587161 -2.1451144 -3.8324642 4.0723796 19.260708 -4.948758 -3.1039739 4.62248 -3.9761298 -1.3757246 13.144615 -6.6019387 -9.918501 -3.5183434 -2.7078815 5.197759 7.618086 -0.7271606 1.1168432 -5.957322 -3.7219944 1.7415816 -6.8931875 1.4132051 12.226178 -7.2893906 12.819127 3.681012 -6.7806234 -4.933019 7.0654936 4.9708095 10.184198 -4.5921288 0.760102 0.33810866 10.728606 6.7068734 -2.9223187 1.5547768 3.4533792 7.210509 -11.507499 -3.0319943 3.8143744 0.8026931 -5.259743 6.27998 1.9166827 2.7209725 9.629723 4.1713886 4.355931 4.8084064 -9.947324 -6.19638 7.4238896 -0.8651277 -4.6031833 -4.399893 -3.7502062 -16.998768 8.623153 8.614823 1.2662843 3.4415452 -3.580403 -0.9261181 6.756453 8.569737 -8.96665 5.4730906 -3.3538156 1.9978467 6.1591234 0.91344035 -1.1496513 1.7377026 -5.520544 -4.514392 -2.1718316 -9.368965 -11.119517 -0.90727943 -5.862338 -7.1710634 11.295257 0.209449 5.51362 -4.365509 3.374452 17.010164 4.3703494 -0.53830594 -4.3353596 -1.9145347 2.158167 1.0343697 -5.1142807 -3.6915555 3.3950548 -9.487131 -4.9868464 -1.9702208 1.4264363 0.22256036 11.734248 -3.6403313 -4.895948 0.7666006 -1.4495437 9.171172 8.235349 -0.40682933 -10.485841 -1.7201865 2.9172978 -10.745985 4.274016 -8.400199 1.7982115 -7.8168826 -1.2129676 6.679167 -8.283029 -4.24762 -2.8914587 5.332833 0.3681628 10.857273 6.5066433 -6.1947527 0.3146253 20.599169 18.693167 -2.0839164 8.036114 2.387693 7.769891 -4.959261 -14.353744 -10.854621 -11.226995 11.279343 15.112705 -11.418392 9.565025 -1.5851839 14.699204 4.1791573 9.21514 -1.9969995 13.177365 -3.8509424 3.383607 -5.7604327 -0.6147288 -1.9445298 7.922224 5.9662337	Quercetin 3,3',7-trissulfate(3-) is trianion of quercetin 3,3',7-trissulfate arising from deprotonation of the three sulfate OH groups. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,3',7-trissulfate. It is a conjugate acid of a quercetin 3,3',7-trissulfate(4-).
10463427	5.511961 17.42872 4.7530003 -10.876084 4.4806876 -22.187567 -1.9373056 12.036153 -0.6879397 7.697563 11.121608 -16.30245 -2.6823077 0.31585813 -1.488838 -6.5091724 2.3234506 6.9540005 -29.775503 7.48412 -14.662947 -14.063988 -5.883396 -22.644953 -11.692982 13.206585 1.1973305 17.740917 -9.674106 -11.520033 1.8083645 -7.111624 -0.4286161 14.641499 22.053864 9.044632 -8.268741 28.61588 -2.6663313 10.367348 -12.378292 -10.932655 -5.1369295 -8.342279 -22.261358 -0.12784596 -3.1613147 8.326908 -2.4859936 19.267967 19.73764 4.9190326 14.584996 10.28232 18.86822 -12.971049 0.7464504 0.9352524 -5.3852506 -8.286211 0.09796557 -23.129877 5.4515486 27.695932 5.8126936 2.528703 0.6959825 -0.51953465 8.6830635 -4.7977457 -0.46790075 1.5190538 -16.976763 14.695707 -2.470432 -0.62362635 -13.202529 16.796299 2.3879778 5.2832494 -14.35614 -8.540567 -2.3628285 11.650371 3.7729552 -0.7695396 14.359625 8.582429 25.606138 -13.197845 3.563098 8.622166 10.29671 -0.7959634 -1.3096108 -2.929079 13.589591 -2.0151403 13.291299 10.019145 16.640474 10.136752 -16.701895 -2.7916706 -12.206823 7.3254566 4.3944497 1.9833654 7.815323 19.823032 -13.2906065 9.592395 -12.14704 -1.8716139 10.26692 -4.185335 -5.115555 7.44801 16.38861 17.557104 24.849623 7.007228 -23.657719 -2.7196312 9.352223 -33.338753 22.450138 23.998102 -2.6765566 17.903069 20.21833 -7.4392486 -14.116128 16.596617 26.713644 -2.0221596 14.078872 3.6899972 31.218977 8.28134 -13.682313 1.8181255 0.14609206 9.698346 31.826519 -29.851639 -11.750294 29.003475 -21.774591 5.331642 14.7569065 3.2678826 -19.907904 4.7789 -10.101439 11.30798 23.524666 25.57941 36.27411 -5.986822 -25.956982 4.9831834 -18.851154 -11.966332 14.855294 -2.0204031 28.362017 18.401714 -16.56928 11.071177 15.0450735 22.863243 2.6237252 0.3757028 -5.631303 -1.8526964 31.49037 13.956291 -19.091148 -19.821012 -3.1862833 2.635511 -13.421374 2.351936 14.454863 5.8886714 1.0920494 -2.744454 9.636506 12.102239 8.106882 27.060995 -0.00567016 -0.32180834 -1.6290281 6.0105515 4.9726605 12.214031 4.548034 2.644181 -14.97016 -4.1037025 11.701341 13.822286 8.0131855 -9.237834 0.9228443 2.677919 3.0196729 10.838424 -5.4582233 -2.5063221 4.372394 -14.812677 -2.806545 2.9410467 -13.860271 -0.14724296 22.521349 -8.109005 -9.803201 5.932737 -9.818597 14.215964 -31.858208 -3.8227613 -13.446208 2.8102715 -8.747052 11.553281 2.785602 7.5600996 -10.445136 -7.154765 -0.9291165 1.6467395 28.151438 -1.4246926 -13.431025 -1.0155016 -2.7475162 -4.29883 5.106501 -5.554149 12.532951 4.271254 2.4105117 -8.127813 -5.111637 9.629154 11.596127 -1.174181 -5.049643 4.7581835 6.4900823 1.5937501 7.929029 -22.841597 -13.594205 -2.6234815 -1.0853257 -12.049921 1.2709907 -8.2971525 14.23481 -3.2845647 4.2727146 -10.314843 15.4483 -8.1555 -8.633197 -3.2342455 5.734605 -0.72326 11.922353 28.06818 -9.955121 -17.654877 15.005709 -3.160172 -3.3589573 -7.1171246 -8.116871 -4.9443064 18.92002 0.31638193 3.0851047 -7.9716406 13.77733 7.6977787 15.643254 -1.8713102 19.333858 -2.5926633 8.1929035 -19.873358 5.4592247 -1.5856738 12.646272 12.3032055	1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate) is a phosphatidylinositol 3-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl) It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-).
131708312	-21.568968 36.20585 -1.7637193 6.8532853 8.746644 -150.45036 9.802658 12.382918 65.198746 28.448496 23.337399 -39.420547 -59.176697 39.811172 57.14439 -40.564125 11.155379 -44.863216 -144.81099 81.62828 -71.17767 -81.517975 -49.958893 -38.558975 -42.875126 0.40434706 8.131541 43.497776 -29.519388 -21.926859 -10.7248 -2.2912784 10.775563 78.336945 76.85076 24.445183 -33.84917 71.37538 3.1719677 -10.481676 -53.510277 31.225946 6.9142647 24.578842 -35.67738 -6.563577 19.028156 8.424762 -24.707186 126.202965 39.421303 10.922408 75.105644 36.749546 66.39066 33.01602 -53.407906 58.51603 -32.123386 -25.226692 44.938873 -40.00733 -2.8608062 29.068514 -68.97643 8.716073 33.336002 28.52244 17.878672 -25.15183 22.27959 3.265484 -44.37362 18.078157 -11.95812 -59.52145 -116.059906 87.182045 30.808767 56.179317 -31.334406 -53.851784 -27.588942 34.41926 26.924347 -27.446907 -1.6538956 31.09596 55.310795 -12.898742 -4.378399 -10.424928 -31.646605 36.31473 -11.225016 -24.36134 83.47153 -18.368504 -5.2647386 -3.8122485 9.242442 0.44450533 -93.415985 13.035741 51.428596 19.094095 -30.592701 -23.605247 14.4959345 24.71271 -93.14875 34.791294 27.835623 -19.05078 69.25339 -36.345547 -10.4507065 43.4322 42.106567 82.66485 70.6073 19.242138 -73.59427 -65.11019 63.433865 -96.810394 115.338295 25.868061 -64.1144 48.540718 12.483594 5.619767 -53.593216 102.74895 106.26937 19.820038 56.692665 -34.574944 76.65312 75.64727 -57.37706 -12.477863 13.935803 13.317161 145.67569 -38.55628 -57.20975 92.58198 -50.353565 0.52669066 64.90603 -11.434203 -6.198883 -9.489782 2.063011 42.358524 101.89576 32.20176 99.43208 -13.555982 -93.916985 4.690396 -67.07069 29.369364 28.889956 -26.573574 154.4117 34.494804 -84.72788 -21.683617 70.272095 62.674984 59.086166 -7.961092 -20.267542 17.135399 95.44533 90.73942 -19.868265 -15.795022 -52.62174 54.72315 -66.13865 5.704627 18.7668 12.136029 11.625483 -34.29843 34.488358 -0.14110202 52.390625 47.0224 45.29061 54.938713 2.2062187 6.671241 47.002373 8.381461 -0.328996 -0.13661377 -25.320831 -52.50569 62.708138 96.751396 35.78651 19.30041 -8.512923 14.812163 9.371456 69.74756 -15.235978 -16.089178 -47.954403 -15.393422 -1.0059457 44.01496 -8.709915 -26.573519 4.0346756 -36.78896 -39.81575 -9.54646 -36.377262 54.982773 -18.489243 -75.37419 -47.325676 48.639587 34.62195 38.348206 1.3992497 55.402378 15.363706 16.922173 -9.9537115 11.658794 72.88661 -1.4186364 -99.32017 -40.1421 -14.151126 -15.345911 -9.992934 -0.25795242 19.81199 9.739438 47.163532 -59.77114 -31.050186 -25.478582 14.977399 32.95366 -21.985096 32.48751 1.3808736 39.949753 9.500587 -86.293076 -22.673145 19.67189 -25.269327 -38.099766 29.537857 2.4627304 2.252192 -52.281403 32.11054 42.479454 42.512074 11.003274 9.044089 -10.02066 7.2819543 43.401543 102.89657 55.903156 -7.977161 -46.91511 59.332626 14.931213 -24.384972 -22.402105 9.5015335 35.809666 90.604836 -75.32001 -0.8705906 -23.560957 91.658966 23.810509 68.93669 -67.413826 109.019936 -20.809004 8.801773 -80.9803 -24.171362 -30.69798 74.179146 24.96398	HP_dp12_0002 is a heparin dodecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin dodecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.
4114130	0.15504059 0.38193074 0.6743647 -1.2548841 -1.4282097 -1.7213163 -0.5562105 -0.19753003 -0.3850302 0.9673166 2.2492435 -1.3145041 -0.057302028 0.61976683 -0.46454465 -1.3058305 0.3102979 -0.5427903 -2.4726372 1.5426795 -1.828093 -1.753145 -1.0083052 -1.4226426 -1.2263529 0.4357664 0.1847958 2.2170873 -0.52961755 -2.0073464 -1.0479698 -1.6463335 0.27241725 1.9699553 1.0913697 1.3585479 -0.39244154 2.1390963 -0.50391686 2.357749 -1.438707 0.22177558 -0.08820882 -0.714769 -0.31314656 0.211586 0.630287 -1.1277905 -0.49361396 0.46958867 2.183487 -0.32957646 1.3644348 1.8372494 1.2078588 0.7976531 0.92594516 -0.7324853 -1.4768783 -0.7451683 0.37156904 -0.89008814 -0.123166606 1.0600022 -0.20876843 -0.046794415 0.81655216 -0.44374344 0.9772251 -0.20256396 0.67874515 0.8604066 -1.9876307 -0.44759852 -1.3597827 -0.55174315 -1.5015745 0.8184652 0.021451607 1.3269758 -0.67697835 -2.234248 -1.3188474 0.15372854 0.33584267 -0.95631427 -1.1563406 1.9658196 1.4625787 0.18494824 -1.4132227 0.6145509 0.09726611 0.79614866 -0.6336801 1.7981768 1.1628674 -0.16537888 0.73753065 -0.4682723 1.2370471 -1.2777375 -1.1276364 -1.4747132 -1.9762404 -0.05389723 -0.37467533 -2.0500367 0.02141241 1.8394294 -0.95387936 -0.70494366 -1.763946 -0.13744168 0.8700962 0.23098727 0.8368499 -0.3287756 -0.08751598 0.11704993 2.2002258 -0.9399897 -1.1009371 -0.43083176 -0.078898385 -2.3063972 2.0680583 0.9755753 0.010985434 0.9283789 1.4271505 -0.477244 -1.4510968 1.4297729 1.2805301 1.066196 1.0546613 0.3437522 3.3001688 0.6423066 -1.0464655 0.11460772 -1.2154957 0.48199075 2.2979205 -2.7782934 -0.79851204 1.7202271 0.4155521 0.5465336 0.17114845 0.39955533 -1.8398015 -0.6492059 0.12708566 0.5634918 2.270733 0.73383737 1.9149444 -0.1827157 -3.1957338 0.58406216 -1.0725963 -1.4439597 0.7233083 -2.238501 2.6650052 1.6586566 -2.179314 1.4125295 1.6187015 1.162844 0.87856454 0.492769 0.47827274 -0.6826631 1.8720596 1.781816 0.031171396 -1.6177652 1.2520081 0.50699097 -1.1187922 0.30271322 0.60443616 -0.4039185 -1.2783343 1.5410899 0.16746879 0.96370614 1.4411631 1.8294262 0.6635102 -0.25163403 -1.1666282 0.089877665 1.2705691 0.49792618 -0.050865352 -0.7473901 -2.1581302 0.1906709 0.71667445 2.4452162 -0.34909293 -0.10628926 0.48747954 1.57742 0.6133985 1.8118988 -1.1546471 -0.41265783 -0.06500569 -0.6894173 1.6408249 -0.67050904 -1.842318 -0.5220834 0.7918752 0.9299161 0.6122498 -0.16544227 -1.2951777 1.5057509 -2.125171 -0.794746 1.0685661 0.37185937 -0.984516 -0.64302844 0.67416894 1.1816303 -1.45291 -0.7221413 0.64983034 0.14270754 1.2707512 -0.82088256 -1.0540844 0.020669293 1.257577 0.54792213 -0.8114023 -0.04102526 1.1501207 -0.9973073 0.5834783 1.3096194 -0.5176787 -0.38517708 1.0549268 0.40438747 0.046705663 -0.041879304 -0.59124863 -0.4336486 0.3523869 -1.035806 0.5498645 -0.54101706 0.9088967 -1.1713481 0.47877395 0.06890729 0.35045186 0.36221197 -0.48721194 -0.20358317 0.79650307 -0.79102314 -0.0033391565 0.15136242 2.6942647 1.999559 2.4931617 0.33690187 0.995399 -0.7592574 -0.8139781 0.07395576 -1.2291392 -0.76913637 -2.073047 -0.41987547 2.1550188 -0.4124572 1.2385077 -0.18178105 0.62431645 -0.26492363 3.7930434 0.08630489 2.7424319 -1.6884865 -0.056357358 -1.8239967 -1.338701 0.7523508 2.599801 1.5582355	Sodium methoxyacetate is an organic sodium salt comprising equal numbers of sodium and methoxyacetate ions. It has a role as an apoptosis inducer, a mutagen, an antineoplastic agent and a human xenobiotic metabolite. It contains a methoxyacetate.
70697831	-4.4098287 1.1399868 -2.9436054 0.4802207 -3.0642693 -7.59144 -7.7683263 -1.6279087 2.7466836 2.1867957 11.888023 -11.7735 -2.1766617 20.641548 10.645219 -1.507508 10.751122 -0.7593508 -18.650967 7.3623114 -2.5420258 -9.058769 1.0088825 -2.1345642 -1.9009646 -0.90457994 -2.9478488 14.683568 -0.93460846 -3.935088 3.7295482 -3.0910516 5.839493 6.8732915 4.5505967 4.8838 -0.7804976 2.9560676 2.3732462 -5.5635905 1.9305334 4.6212053 -2.1520612 -13.648399 6.2307043 -8.260056 7.857374 -8.405773 6.1215763 7.297934 7.440862 -5.0401683 7.078519 7.3364463 -0.14919475 6.1228204 -6.5662317 -4.4497414 -5.984835 -5.5488677 0.35246617 -4.739152 -5.686461 6.8572874 0.5003886 -6.933835 4.821147 4.5139585 1.9415641 5.2634306 0.42241016 -4.7993584 -3.4127548 1.5287899 -1.0253448 -4.79142 -7.506662 15.815968 10.312414 10.722137 -1.8418795 -6.3513465 -1.9332407 1.8792986 3.6170309 -2.679975 -4.543842 -7.247475 14.357621 -3.8252106 -2.4821212 -5.149094 2.7013707 -2.6678514 5.2921505 5.3566327 3.8570607 2.4692824 -1.0193392 -2.7534387 -0.64860815 -12.909756 -8.357543 -3.1384754 4.8393106 6.5448494 2.1415067 -10.340832 3.841285 1.0801412 -6.853532 -0.0664797 -6.453647 -0.18424013 9.537221 -2.7264163 0.23106915 -3.1473882 4.984173 6.8325143 7.5719776 1.1630996 -3.4424353 -0.71715045 10.36079 -12.382721 10.112341 3.776948 -10.059163 6.7200313 3.4777741 2.2120943 -11.452255 5.037596 14.2499075 6.9922585 -0.9647146 -0.39343917 4.1976953 12.621024 -6.0715985 -4.2329698 -5.7186337 6.0619836 10.753302 -8.429749 -2.64748 0.06943831 -6.234183 -0.96926075 5.478529 -3.234534 -18.499964 4.9041147 -4.2550936 4.470949 7.9376626 1.7186353 3.7744489 -9.183903 -7.5623198 2.4855468 -1.2434239 -5.6620617 12.344329 -4.184455 12.220213 10.727947 -7.380644 -5.14782 4.1522965 7.935445 5.271144 -2.3350072 1.9766898 -2.118405 3.5901854 4.049934 -4.862402 1.8056612 3.7126827 0.14741568 -8.620772 -6.208866 5.4917765 -4.327252 -11.196157 7.734567 3.2785873 3.4606304 1.731308 -1.7817721 1.6440635 -0.3596458 -3.092668 -1.6685362 4.8178654 -5.5637517 -0.29214805 -0.9018218 2.9928465 -5.2223706 3.2766626 5.378849 -0.74783695 0.09741878 -0.96927154 -2.2397962 4.4889317 2.5379436 -6.5922813 6.6714697 -1.0645261 -4.1791916 4.905521 0.6729289 -0.46894702 8.338335 -1.292742 -2.031671 5.641096 -10.945977 -5.3503633 -0.66189754 -5.883607 -4.7932806 10.613951 -2.9821355 4.5915384 -4.4051332 7.2831793 12.219504 1.5176718 -4.2969813 -1.6181755 0.6063672 -1.6532379 -0.5562761 -2.778819 -6.655943 -0.071067765 -5.245794 -5.8666573 -0.5606263 1.2949812 -0.7886491 5.273394 0.061444107 -3.877751 -0.6871994 -1.7703344 5.3218436 8.114679 -0.66116667 -3.8359685 -1.1239884 2.626093 -7.4611707 3.3834066 -6.9935813 -3.019876 -6.6319847 -5.8609757 6.7811956 -7.0003037 0.08154455 -2.8294551 0.48029113 0.9028783 4.977039 7.276435 -7.441805 -0.19183488 12.26359 12.415977 -2.351301 7.5451436 7.9043574 4.551967 -3.5953343 -15.457869 -6.348136 -11.704877 10.264682 8.736234 -6.253026 2.4602194 1.9667094 9.198338 1.7241522 2.4602606 1.5272269 13.338586 -4.389488 1.230913 -6.1181607 0.4975441 -1.5779008 3.3055906 8.264668	Yahyaxanthone is a member of the class of pyranoxanthones that is 3H,7H-pyrano[2,3-c]xanthen-7-one substituted by a hydroxy group at position 6, methoxy groups at positions 5, 8, 10 and 11 and geminal methyl groups at position 3. Isolated from Garcinia rigida, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an aromatic ether, a member of pyranoxanthones and a member of phenols.
135398724	-4.2147164 13.411431 -5.836344 -8.929021 -1.7082747 -15.751669 -3.3137658 10.93037 -7.2885566 4.0058255 6.4896345 -15.471952 1.8026644 2.4961214 -1.0810473 -7.089612 3.8645835 2.4139578 -18.928747 9.674035 -14.047333 -12.094933 -6.754151 -15.836732 -5.820619 4.931901 5.3207626 8.0163555 -5.944119 -15.386784 -2.0788126 -6.6479344 6.601026 17.483017 8.316311 12.8926325 -1.1288987 9.985217 1.4132385 10.791611 -2.7504334 0.6062654 -3.47947 -4.981026 -15.59496 1.0302455 3.5866365 4.1395426 -5.208679 10.482491 11.731023 1.5191872 4.7661347 11.438462 7.679662 -3.0046647 2.1077456 -3.3885543 -4.529604 -2.1640317 -1.0678158 -3.383037 8.790103 9.732273 -11.643611 7.464029 7.217162 7.9168515 1.9395382 0.3593217 4.316703 9.500722 -14.082898 -1.2344592 -6.9888163 -4.038166 -10.607245 5.7032323 9.300383 13.025685 -9.619385 -14.219897 -0.7396707 11.339228 5.0341 -6.5470376 1.015676 8.134298 11.4669 -3.414539 -1.4508913 -0.4401049 0.15440238 9.235358 -3.623634 5.354214 1.7896678 -7.1468296 -8.674875 0.9482836 0.52926236 -1.5183024 -14.7938 -8.950614 4.9065 -3.1258736 -3.0603466 -1.8381174 -2.0063617 12.326884 -11.6733675 -7.588471 -12.975065 -1.6363657 7.397439 -6.877972 6.7702227 9.020834 4.280007 15.593336 7.2348666 -1.6546232 -14.423531 -6.9059324 12.741506 -12.172046 22.66796 16.445011 -2.9283109 9.2994175 18.36386 0.5296937 -17.546715 12.033609 18.309988 -0.22074714 -1.6700878 -5.030815 23.679567 6.5375047 -1.6531544 -6.0881753 4.281074 16.567673 18.481606 -14.483838 -5.4767275 11.738084 -13.389436 2.159838 8.731075 -3.3247848 -22.514986 2.7956963 -2.3906865 -3.8220425 20.922075 4.4612556 12.646946 -11.610611 -16.489912 1.3931973 -13.173883 -8.892748 6.9216857 -14.871713 22.460064 12.283989 -11.130992 -2.1215146 -3.4504242 2.8826451 9.831504 -1.1834595 2.7637203 -6.7072296 19.458675 13.718881 -13.398019 -10.393092 12.06001 -6.841741 -11.588152 4.9042616 14.96334 1.3444462 -8.97414 5.4067206 6.5461597 4.719736 20.19891 11.49527 2.4441 -7.819636 -10.087985 1.7579906 8.593111 4.7394624 1.1223171 -3.9211977 -7.4073033 -12.338581 6.546037 12.327552 0.0568959 -0.41569918 9.294046 0.9360754 10.511613 8.720727 2.3890388 11.192112 7.5019054 -1.3019447 15.92868 4.229231 -9.688083 -0.635831 4.429833 -2.2122185 1.4031192 -5.9683857 -15.1532755 3.4755938 -21.59745 -1.1003139 0.6751832 0.6433612 -7.3912063 1.296935 -1.2885023 7.4946012 -11.173796 -6.141021 2.0445955 4.6338344 7.7994766 0.34413886 0.3335992 0.5387066 5.962268 -7.012997 -6.9433837 -1.4146549 0.589028 -10.932768 3.9479766 -0.8649616 -8.569204 6.271664 18.827427 6.54536 1.1708858 9.477822 -7.798904 0.5522736 16.49182 -11.713375 1.7308599 -7.4011507 0.10818784 -13.528768 -8.43583 2.6444168 -6.5432787 2.0582201 5.5951896 2.800773 11.466308 -2.7037475 -2.895942 2.651497 6.922942 11.823985 15.612752 -3.5596526 0.342915 1.7470421 -3.120833 -5.1083374 -16.487099 -3.8132496 0.28904492 6.5545945 12.333845 -5.258024 1.7413179 -0.20122124 10.848781 -2.7985058 14.347509 -6.929323 15.074467 -6.662477 -2.8015037 -12.563154 5.373325 -1.4852363 9.9003315 6.9155507	10-formyltetrahydrofolyl polyglutamate macromolecule is a macromolecule consisting of 10-formyltetrahydrofolic acid with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a 10-formyltetrahydrofolic acid.
3869	-2.3302827 6.089218 -1.3144461 -6.669699 1.6988218 -7.3636284 -6.635659 4.461313 -6.122836 2.521531 6.480167 -8.849109 1.2619836 4.485308 3.4491942 -2.709956 0.59380496 -0.19579872 -10.595883 4.1389875 -6.1678925 -4.4212575 -1.1910309 -8.132929 0.030022755 1.052212 1.05955 7.7409983 -3.2944143 -5.762488 -0.6061927 -3.356784 1.0088077 4.1642995 1.3893752 5.6200433 1.4006885 3.5938048 -1.5203621 2.411954 -5.0811386 0.18603888 0.633758 -5.370375 -4.442829 -2.6297529 6.0491185 -2.1307175 -1.6384463 7.4454436 7.1700273 1.7030957 1.6746906 2.4053867 -1.2236421 -1.3532672 -0.910903 -3.4114714 -3.687986 -1.2977899 -2.230251 -2.594001 1.7942091 3.6101255 -0.51992315 2.817148 0.8702002 0.514523 -1.6191719 3.433975 1.3589753 4.1914086 -4.84973 1.854402 -3.7478743 -1.1364065 -3.9162922 6.076235 5.2275734 9.59536 -1.0882627 -2.99743 0.42376685 1.4443202 -0.05456224 -3.4795966 2.3076534 -1.360571 9.180646 -1.0266287 -2.3683069 -5.1494603 -0.59467256 1.8582612 0.9832169 2.2948763 -0.5452703 0.12813711 -6.7471733 1.5797149 1.4170192 -2.7949631 -6.4692183 -3.7793126 3.5110848 0.23473744 -0.54161847 -3.3159375 0.83420885 1.5912195 -3.121378 -6.1069293 -6.846394 -0.54313666 6.977912 -4.152253 5.0442357 2.1718216 0.08912965 6.8002853 1.9567903 -0.21470526 -6.439525 -0.44316182 5.8325734 -7.4961 5.435458 7.600581 -1.137001 0.17943092 8.420356 -0.06587408 -7.96543 3.0140507 6.0136895 1.5706174 -4.85921 -4.0128613 5.7597675 3.0710397 -3.6429577 -1.717523 -0.9280796 3.8527954 10.136799 -10.01343 -1.1873931 2.595753 -7.980868 2.7597404 8.260016 -4.37508 -12.40986 3.4003272 -1.8894569 0.5581744 5.5947533 1.9838865 1.5610435 -7.7923374 -2.869844 -1.0446483 -2.6321201 -5.5490966 6.842032 -2.5421925 10.902269 4.3387027 -2.3058648 -3.3599315 -2.3946886 1.3140435 6.018185 -1.0125161 1.842927 -4.232193 6.8150287 1.7142204 -9.331119 -5.330195 7.563551 -1.7155023 -7.0157456 -0.5439807 5.3079405 1.5877755 -5.629669 2.967453 -0.039822407 2.746204 6.8807926 1.3356712 -1.4616799 -3.1072118 -5.9325666 -0.77116233 3.4755163 1.7499096 0.65001416 -1.1754702 -1.4123249 -8.435915 2.0269191 3.9346726 0.08645812 -2.1834364 0.66666293 -0.81052846 5.8791175 3.248944 -0.39317712 5.861192 1.2687476 -0.42843342 3.192841 1.9638355 -4.777503 3.9115467 1.0735856 -3.201604 2.5800252 -6.5415 -6.3088164 -0.85287714 -10.579215 1.4902966 4.354773 -1.7296188 -1.9222927 -0.70532084 1.5806109 8.5287895 -0.9997136 -3.1680143 -0.26954144 0.35837114 0.70957816 -0.26215348 1.3155661 -0.95808774 0.7699834 -1.8790723 -1.6819237 -0.78172076 1.817683 -3.3187087 0.9645003 -0.6326616 -4.334548 3.5585563 4.0263333 6.208719 3.1307726 1.7314777 -5.0285554 0.3108771 4.5600348 -5.1175914 1.4732296 -4.6781716 0.27520412 -3.977352 -4.787228 1.7368269 -3.3133023 1.231501 0.953344 2.3043585 3.7217474 2.8737223 1.2916816 -3.0036418 -0.16700646 6.86904 10.705566 -3.3446643 2.9481416 4.317674 0.78671026 -0.6623422 -7.464629 -7.6523166 -4.4683657 5.5909586 7.273179 -2.620656 3.4875417 0.44906014 6.167333 -1.5682969 3.6485395 0.874296 6.072248 -4.3870554 0.69912213 -7.193046 1.9633569 0.6961031 1.5643291 5.541911	Labetalol is a secondary amino compound formally derived from ammonia by replacing two of the hydrogens by 2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl and 4-phenylbutan-2-yl groups. It is an adrenergic antagonist used to treat high blood pressure. It has a role as an antihypertensive agent, a sympatholytic agent, an alpha-adrenergic antagonist and a beta-adrenergic antagonist. It is a member of benzamides and a secondary amino compound.
11855	-1.4065713 3.01176 -3.706912 -1.7425399 1.8028636 -1.9312289 -7.1561556 -1.6202596 0.71624976 -5.6005177 5.176647 -2.7669513 -2.303476 2.9452322 0.37945437 2.7310402 3.16822 -0.025067694 -9.828344 3.623116 -4.731841 -3.5155137 2.917697 -2.5206623 0.6228637 0.15032884 -2.4879723 4.7203794 2.6263204 -1.2506909 -2.1378767 -3.6514573 8.152358 5.9939785 0.022909537 5.928458 1.9313904 -0.20440914 1.9032152 -1.8774866 -3.5851226 -4.526301 0.4992628 -6.7988167 -0.6455498 -1.6234988 4.7063665 -7.0750456 0.0047183037 1.7317573 2.0549605 1.1844432 6.858474 3.4621897 2.6440496 5.7533417 -5.512584 -1.5923945 -5.4827704 -1.1193953 0.8189036 2.256171 1.2008293 3.9043505 -1.092243 1.1370747 2.3555727 5.476644 -2.4954493 3.8619118 2.3877192 5.1359496 0.36881155 -3.319475 -1.2075279 -0.7444976 2.3074033 3.4635432 8.745303 5.976957 1.7939801 -2.848327 -0.80890083 -1.2660292 -0.8254297 -1.4882331 -1.5993389 2.0121207 6.4340672 -0.08742823 0.5216284 -2.78966 0.75855356 2.6433535 -1.3240274 4.018265 -3.8174484 4.021359 -4.7357626 1.3578794 5.0050316 -1.6366625 -5.9265704 -1.6365092 1.3059735 0.49455857 -0.12739092 0.9478231 0.386889 0.8048829 -0.97842 -4.4007244 -1.0462514 -3.3259287 1.1055857 -2.215157 1.4818909 2.3438745 -1.4867557 1.3430415 2.292419 -6.5028996 -3.6913667 -1.5801736 2.1407373 -0.53620946 2.6638138 -0.66531885 -0.7416473 -0.12116389 1.1781697 -2.863456 -6.745417 5.6708164 6.055733 3.1519105 0.63214123 -1.3933179 2.685291 2.3680677 1.7191342 -1.5879785 -0.4847381 -1.2413396 2.5020134 -7.338134 -3.431886 4.0947957 -4.5487413 -2.7797196 3.142243 -1.1932303 -4.713891 -0.018267523 2.054249 -0.02373664 6.5986586 -2.1224945 -5.55959 -2.5508347 0.9661787 -0.7680625 -4.7104545 -1.4301679 1.2756007 -4.7105784 9.368584 3.0974412 -3.3534791 -1.1123931 -3.2938385 0.436613 6.0803337 -4.3803735 2.822246 -4.022831 1.2013863 -5.695477 -2.0323496 0.5014636 2.0115776 2.3322504 -2.5161982 -3.3999226 4.0114 1.1501389 -6.0489144 3.437902 -0.53792626 -1.0623152 6.1238923 1.7512618 -0.47695288 -0.78314936 -4.419073 -2.1156693 1.5964199 -6.1167 -2.0385993 -2.2258017 3.8145626 -6.7031503 3.68028 -0.035397604 0.6804224 0.70175344 -2.7588193 -1.2773653 2.4579692 -2.131685 -6.3728228 6.4120665 3.9580312 0.88387805 3.5543497 -1.0419084 -2.023861 -1.8219466 -3.371905 1.2297293 4.53929 -6.5257335 -2.6159642 -0.29770494 0.21378341 -1.2757875 2.9601116 -10.996502 3.731499 -3.3632255 4.98061 4.2764273 3.3585756 1.0958866 -0.74386567 0.9665948 2.205033 0.4455917 -2.6282675 6.1870985 -1.0271139 -6.8654523 -0.286686 4.5428658 -3.042259 -0.6419948 5.4704337 1.9715905 -4.482611 -1.572513 -0.21997721 2.4429018 2.420606 -3.5297265 -3.8920999 -3.4458992 4.360857 0.531121 3.5305674 -3.6814547 0.26483965 0.7774865 -0.74287367 3.5562656 -4.617743 -2.302747 -1.2518127 0.8126404 1.1991706 1.8801198 3.6500378 -4.7814913 1.7645395 6.5442524 6.5332355 -5.211858 1.2173436 5.5314584 -3.8864634 -0.31866023 -7.667894 -3.9990795 -2.9242616 3.23878 -0.51534635 2.7039447 2.4395435 -1.3589696 0.107256845 -3.7825015 0.5039813 4.5570974 -0.29045528 -5.2241864 5.590762 1.8575838 2.4434829 5.7302003 -1.6175003 0.13043849	Pentachlorobenzene is a member of the class of pentachlorobenzenes that is benzene in which five of the hydrogens are replaced by chlorines. Now classed as a persistent organic pollutant under the Stockholm Convention. It has a role as a persistent organic pollutant.
25201643	-2.4242506 1.671167 -2.0473778 -3.5950005 -0.09118798 -9.088222 -4.030422 3.647576 1.6310266 0.9621068 8.578908 -9.783009 -0.10036676 12.521203 8.885434 0.41551518 7.3041 -0.6567626 -13.3154545 4.638737 -4.2209144 -9.003778 0.9376615 -5.6718802 3.0431764 -0.7756828 -0.1366958 8.415259 -3.3313735 -2.0714016 -1.3891432 -1.0135363 5.277885 4.050705 1.2571384 4.406601 -0.5376849 2.3409302 1.8588206 -2.1483629 -1.2300872 -0.24145307 -2.0868585 -8.7732115 4.280817 -0.20019245 8.91813 -4.026172 3.1279461 9.61673 6.0033298 0.10880022 2.8151648 5.505506 -1.941411 3.6649423 -8.528374 -4.1685085 -2.7340605 -1.8686244 -3.5521526 -4.0875664 -1.969753 -0.07738768 -0.664172 -1.480784 2.5754268 3.7154646 -2.6366646 6.1145835 5.8048816 -3.3755486 -0.8593124 0.4334562 -3.9930282 -6.728915 -7.1219754 12.114673 10.041278 7.786928 1.1376786 -5.9138947 -0.99987644 -0.34786215 2.0190566 -0.8782599 -1.104552 -2.2017732 10.994574 -4.583025 -1.1871156 -7.317374 -1.40192 -1.2201271 2.256778 1.7274692 2.5198057 0.33205047 -5.9803514 1.2592885 1.1991318 -9.729985 -9.508588 -2.318124 6.4256787 0.89655143 -0.8186045 -2.900092 3.138549 -3.9937348 -6.157534 -0.3715148 -1.3941311 0.5290083 8.573566 -4.954414 -0.2185772 -3.8565614 3.8792107 9.903728 6.242402 0.36822116 -6.6234384 -3.9705148 8.652127 -6.306149 4.8600545 5.9649096 -6.7071476 1.7975421 2.2341678 1.39464 -9.042756 -0.5681102 12.8795805 7.6335483 -1.9383372 -5.656907 5.626958 9.397618 -4.0676274 -3.4090269 -3.3671079 6.7846484 11.103754 -7.2222342 -1.8310653 0.651893 -6.5765653 -0.4429853 9.3538685 -2.8041625 -16.902922 3.0292873 -5.1571293 3.7225266 7.9397116 1.8330842 -1.8373697 -8.100856 -2.8258972 1.0135684 -0.9542641 -4.1835423 11.245828 -4.508375 12.392167 4.348063 -1.6587005 -5.815955 -0.52034354 3.4639416 7.635205 -4.0539274 0.87930125 -0.15241228 4.725959 0.9144766 -3.2075448 4.9758134 3.4246483 -3.7978394 -11.25475 -4.448807 3.2225547 -3.4305937 -5.7868495 4.7771244 -0.20704764 2.280972 5.4686093 0.11038327 1.1465402 2.275808 -9.261699 -0.5761218 4.8012986 -3.2660325 -3.0642662 -3.241196 1.633643 -9.426214 2.953073 3.5635784 -2.54252 -1.6066442 -1.1428449 -2.5505981 4.7504144 1.9852726 -2.779619 7.1744113 -0.5799979 -0.691023 4.3739944 -0.18971774 -0.7982006 5.5216813 -1.5954458 -4.3530865 1.327444 -8.026109 -5.3609366 -1.4095378 -5.718508 -2.2205524 8.991958 -4.320623 2.421043 -7.4837685 4.910804 8.881698 3.5739362 -1.4107203 -5.662718 -1.1363162 -3.0098443 1.076167 0.3935603 -3.9906673 1.3325813 -7.2961454 -6.739375 0.2583502 3.973771 -1.7551589 3.6116261 -0.20210406 -1.7966615 1.8899196 1.190712 6.4899855 3.4009125 1.7840008 -4.2138824 -1.6393002 2.9492817 -7.3590755 2.4725077 -6.893172 0.7574841 -7.3426356 -4.9063334 5.431389 -8.515084 0.8457909 0.35483122 1.1580148 1.155505 5.7322836 5.8511815 -2.8057914 -0.48406678 13.728358 9.777944 -0.8379663 5.9038897 5.3679757 2.9551938 -1.6491657 -9.909009 -6.775839 -5.4076757 5.8179636 7.339904 -7.315297 2.9856794 0.0944935 8.630102 3.4364555 0.7537725 0.7934902 7.038782 -1.7208948 2.9105256 -5.4272075 4.0081763 -2.9123368 3.6960297 3.055072	Myricetin(1-) is a flavonol oxoanion that is the conjugate base of myricetin, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It is a conjugate base of a myricetin.
13535	-0.99089915 2.8847482 -1.1853734 -2.5546403 -0.15819077 -5.3997974 0.6022444 2.487004 -1.9209325 0.76592565 2.1593165 -5.4749694 0.8545165 -1.4248917 -1.5555286 -1.9882078 -1.8245813 -0.81161726 -6.7807927 3.961916 -3.7060273 -3.926503 -3.2798862 -4.469105 -0.9610305 2.6428163 0.6334527 1.3175415 -2.7106886 -4.5665193 -0.93557143 -1.3535696 2.0794933 4.5769014 2.2167995 3.1041267 -2.9743977 3.6553624 2.096964 4.5472713 -1.4360698 -0.21778853 -0.15377924 0.9084732 -5.4901466 0.9072349 0.03423913 1.1394718 -3.1264057 2.7577112 3.1947985 1.0871902 -0.22792089 2.5889711 2.6895947 0.06566858 1.007113 0.22993672 0.23808277 -2.302141 -2.0426514 -4.6370163 3.5597873 6.075997 -4.737963 3.323495 1.999665 2.3879075 -1.9162867 2.024204 2.237671 3.1491735 -3.4632902 -0.98495245 -2.8963737 -0.3210929 -2.0561934 0.3819914 -1.1888057 3.3223624 -4.713639 -1.1228234 -0.21463846 2.7506633 2.2310402 -2.5123038 -1.0729294 3.0222826 1.4885334 0.2788511 -1.1375486 0.8973479 -0.26189473 3.4023304 -1.3246346 0.32606798 0.6691984 -1.9803541 -2.6558475 0.774615 2.5234883 2.3646188 -1.7682525 -1.6267343 -1.138874 -1.6503239 -0.3617085 1.5979049 -1.548276 0.69924104 -0.540653 -2.5107164 -3.620189 -0.100322075 -1.7520869 -0.9051193 1.4828808 1.5201752 2.4388106 3.514769 -0.521366 0.739051 -4.190943 -1.2450854 0.94843054 -1.882366 5.461565 3.666319 -1.6480969 -0.82613 4.834308 1.4887036 -2.0446694 3.1088567 4.2852297 -0.7797899 -1.9405795 0.978162 7.0829463 0.46877125 -0.1288686 1.1755966 1.4052486 3.777227 7.465858 -5.052491 -2.8704665 4.6367874 -2.7940052 1.6066432 1.8451636 -0.6550448 -3.6376364 1.4172152 0.11747647 1.8946877 3.7843246 3.330589 2.3267164 -1.9908422 -4.230196 0.6538673 -0.79771984 -3.061136 0.20539863 -5.030367 7.596583 3.3875256 -1.2287292 -0.07470609 -1.8257549 1.0507425 1.8446789 -0.44740236 -0.47446477 -0.8688229 9.079769 2.3928838 -3.8364697 -5.1674447 2.7377572 -2.3239188 -4.5653 -0.15209337 3.9669452 4.3401384 -2.528733 -2.1325865 3.5465589 1.5463959 4.37804 3.7704117 2.011456 -4.174667 -2.5753417 1.4746974 0.43140286 1.3740232 2.090346 -2.7800388 -4.8232727 -1.8426242 0.98446363 1.7338274 -0.016902003 -0.9419694 2.6131659 -0.7109513 3.1875122 0.85138077 0.64050287 1.5024506 0.13579793 0.3435759 2.8618717 1.6036332 -3.9582794 0.05485303 3.8727074 0.5569104 -1.7371175 2.5857842 -2.7220404 3.520257 -7.778585 0.35363305 -3.5086768 0.3207345 -3.9570518 3.2549055 0.9173126 4.5712996 -3.3558543 -2.617468 0.6518899 1.4114947 2.44101 -0.62402815 -0.9219597 -2.0020804 1.3030522 -0.27055228 0.03939297 -0.60985565 -0.14555904 -3.0189095 -0.13386872 -2.5283 -3.3473125 0.86332345 4.3495507 1.9597741 -1.6078751 1.7480711 -1.6806846 0.765461 4.682579 -4.932963 0.60615027 0.5376843 0.26263875 -4.2309637 -0.806063 -0.6069403 2.4080932 0.14046717 6.0384912 1.3235364 4.837188 -2.0281963 -2.1823528 0.40600467 3.2547343 3.5775263 4.902352 0.5954742 -0.5935479 -0.5528375 -0.9613111 -2.4172843 -3.4909787 -1.75694 0.29647022 1.2078798 4.347825 -1.1592287 0.98845637 1.2283738 3.5469444 -0.13339278 7.7716455 -1.6834768 2.7806833 -2.54916 -0.34498513 -3.6313293 0.798753 0.70623296 3.790929 1.211018	Meso-lanthionine is the meso-isomer of lanthionine. It is a key constituent of bacterial peptidoglycan type A51 and A3delta. It is a lanthionine, a L-cysteine derivative and a D-cysteine derivative.
71581007	1.5234032 13.029311 -3.4249816 -21.495953 -8.688375 -18.182764 -5.5805483 13.408918 -2.4494731 22.21256 17.768925 -15.070342 12.176799 10.637055 11.468916 -18.57401 14.645521 -1.1722126 -41.916786 -7.669426 -2.5498567 -21.463068 -17.58748 -25.568457 -15.212087 -1.8074933 8.689341 43.905647 -12.871497 -19.613327 -3.376401 -0.8943379 8.308684 10.653644 32.81853 12.611929 -2.0871575 18.13476 1.8657707 -0.78789014 8.2418995 -5.174035 -2.242725 -19.575365 -24.99456 9.36545 0.85846716 7.7492423 -3.7666538 20.524378 24.135866 -11.300989 26.240599 24.03164 22.894192 -9.723281 -9.638545 -2.7919135 -6.651479 -19.972075 15.506776 -19.771606 5.826967 31.738031 -14.132472 10.366669 9.643286 -8.008666 22.150871 -3.4261084 13.726908 13.953535 -37.07269 9.286604 -7.8330636 0.45577928 -26.509577 12.423984 10.503462 -10.681591 -20.762259 -3.8622413 -10.405767 11.887705 6.2382827 -1.2621703 10.195235 -3.8779376 22.34895 -8.599397 -4.421169 9.258181 25.271973 5.817445 -3.4405103 -2.4257941 21.84481 0.13376471 12.159733 -5.158427 15.260669 0.58021665 -25.87727 -12.001677 -9.654462 12.229534 -2.906905 -4.399965 16.827751 17.589706 -15.547992 7.9908385 -27.406136 -4.3010755 0.49181908 -13.982184 -13.979667 10.836433 19.561485 33.419 28.1141 5.732014 11.994461 9.701681 8.592961 -47.704967 32.271 28.323942 -10.149085 28.601213 16.296389 -1.9131935 -31.203781 24.285782 34.88909 -5.3831973 2.4900196 7.6329646 55.621445 30.186478 -20.424442 0.01554098 -2.7200449 21.209314 27.41639 -63.13661 -10.141157 20.355703 -43.107616 6.8046246 -8.03339 1.0963182 -45.5111 18.508062 9.838054 -1.5352817 25.530993 37.987877 51.105995 -18.978006 -45.297985 10.449677 -15.4602 -23.18001 11.152979 -5.1884995 19.260828 29.693222 -24.791676 6.418065 16.027151 32.59596 2.062434 8.3636675 -17.291769 -9.875855 40.044067 28.891819 -14.38462 -15.696813 -4.651392 1.6024956 -23.596846 -1.7355334 24.004515 7.1251674 -9.525911 -2.5841095 2.6843896 4.9020343 5.9407234 36.677715 13.626804 -8.590365 2.6113122 8.896039 19.887936 1.8782734 4.5348744 12.662703 -5.974441 -0.63160384 16.91738 20.957119 0.6934914 -5.612805 6.0501018 -9.34161 8.86821 7.646496 -14.403737 8.602184 -2.173171 -23.970398 8.188651 -2.2344744 5.196164 -1.4724543 26.471128 -7.0384727 -3.4854317 23.138325 -19.599903 16.874203 -34.372753 10.099491 -15.1159935 9.165067 0.22132474 9.761201 2.9795904 8.524479 -12.021492 -15.139862 7.2847595 4.2657027 16.65021 -15.728263 -18.773539 -23.947575 -4.4416213 10.545007 0.6026458 -12.606562 0.18402532 9.463656 -0.70638216 -4.1876106 -9.836627 21.03403 10.727965 -0.5468746 0.22285274 5.883638 7.485932 -2.811717 13.506983 -24.132378 -11.251913 -5.3400702 -7.5390267 -30.021662 -10.590848 -1.215715 4.793752 15.020313 14.561969 10.904962 16.762228 -9.43942 -12.30621 -4.7169323 13.846033 5.5020924 9.547254 27.066166 -4.2200522 -4.0459957 14.430727 3.8139253 -24.64136 22.411322 -16.703394 -5.49352 21.068861 -9.711671 -4.822574 -7.4444013 31.905813 19.71996 24.686073 3.75895 21.688465 4.5060115 1.1610157 -23.079422 2.424487 11.678661 12.085352 8.835407	N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of a N-acetyl-alpha-D-galactosaminyl residue linked via a diphospho group to ditrans,polycis-undecaprenol. It is a conjugate acid of a N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).
23424444	0.7485392 3.900316 0.58768976 -3.9240441 -0.5327034 -4.926985 -1.8831146 3.2032068 -3.3664289 1.5890704 3.8949716 -7.1839123 0.25151095 -0.6262164 -1.2190533 -1.6309719 -1.5347419 1.2946761 -7.3419414 1.2451649 -4.820493 -4.321929 -0.23546264 -7.673249 -2.1122653 3.944981 0.92480844 4.147973 -3.5470133 -4.7009416 0.4126525 -3.3092759 -0.5654896 4.5683384 3.9154968 4.7530622 -3.030897 7.100337 -2.0767267 5.4388595 -2.8018873 -3.6326714 -0.80023193 -1.5254441 -5.6815233 0.83396643 -1.0482477 2.3350441 -1.1818204 4.9131274 4.5467367 2.3240163 2.2640755 3.6128607 3.48657 -2.4872634 1.9077066 0.520218 0.20693073 -1.9815087 -1.213514 -7.0587807 2.4823325 7.843282 1.6320814 0.975772 1.331553 -0.38480395 0.32302368 -0.06471897 0.89885986 0.86620194 -3.4024286 2.5954902 -2.097923 -0.18718702 -1.4579473 2.8436239 0.70768136 1.6582059 -4.6237655 -2.2557049 0.5128175 4.292717 1.7884094 -2.952084 1.9789202 2.7277317 7.3279967 -1.8944751 1.1373591 1.2261871 2.0152705 0.6601206 1.2574179 2.0109546 0.51495445 -0.1623212 0.681448 3.2046227 3.5451698 2.088438 -3.8637452 -2.3646414 -3.1330485 1.1084038 -1.685907 3.0574644 0.5252108 4.367338 -2.5807662 0.3934892 -4.5432363 -1.0685068 1.121477 -1.2769251 -1.17452 3.3788164 3.8772252 5.359897 5.029118 2.8702276 -5.0709715 -0.9031901 1.3423086 -5.912569 4.7762012 7.371876 -0.9851624 2.238688 6.3893175 -1.4151101 -3.8841476 2.8292584 5.137109 -1.6625261 1.038278 1.3060415 9.537017 -0.9470347 -4.008665 0.45242897 -0.055934012 3.6691277 7.3637075 -9.158098 -2.8591156 4.870112 -2.977647 1.4697307 0.9738894 -0.31266886 -5.7110105 2.2343175 -1.0537468 1.9939568 4.880575 5.5066533 7.4431443 -0.45863074 -5.7609806 1.2322267 -2.6017437 -4.491312 3.2217152 -0.088941514 5.915389 3.8305318 -2.4991632 3.7120557 1.3272005 6.3210297 0.31447324 0.08207259 -2.3999093 0.18455127 9.391485 5.398632 -6.958151 -8.698285 0.51175845 -0.5874993 -5.0628695 1.9913464 4.5709553 2.3713243 -1.3845631 -0.015101016 4.0509224 4.8634043 2.2148905 7.3450403 -0.52690315 -1.5112884 0.4055313 1.5237708 1.423551 3.5264523 1.7806028 -0.3308613 -3.288834 0.80287206 2.2548034 2.2021708 1.6260841 -3.676425 0.47084266 0.2815502 1.5354865 1.2416139 0.19859932 -0.8303416 2.182357 -3.0458207 0.9340069 0.70685905 -4.9031053 -1.1178226 5.4019604 -2.6874747 -2.380078 2.9392726 -2.4437933 3.4991124 -10.322258 0.7488575 -3.6467328 1.6151557 -4.485127 4.6645565 0.60833615 2.031718 -3.4478776 -1.8429699 1.7270739 -1.224711 5.00433 0.046956223 -3.3312364 -0.5978524 -1.0204341 -1.3399622 1.9293038 -0.82148695 3.6649761 0.8610585 0.04851026 -1.8570898 -3.0215294 3.2628067 4.6585608 0.53471065 -1.2798799 3.2453923 0.04733306 -1.8112096 3.5808723 -3.585817 -2.9969044 -0.48626608 1.5181605 -3.76634 -0.9364952 -2.4159987 2.0991666 1.042001 2.1212978 -3.2662876 5.2115903 -3.0606968 -0.75035673 -2.3666458 -0.7532766 1.6620262 3.1491551 5.949148 -2.4216554 -2.9979904 2.8717318 -1.9491131 -3.387068 -0.15596002 -0.36153132 -0.07968086 6.4413557 1.2416921 0.086425185 0.016986653 4.417669 3.0526152 5.5898867 0.014474928 5.173097 -3.1954324 0.10967949 -6.156995 1.0647881 -0.16675349 3.5007756 3.4060788	2,3-dihydroxydodecanoic acid is a dihydroxy monocarboxylic acid that is dodecanoic acid (lauric acid) in which a hydrogen at position 2 and a hydrogen at position 3 have each been replaced by a hydroxy group. It is a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It is a conjugate acid of a 2,3-dihydroxydodecanoate.
62683	0.2048385 0.25654307 -0.12119146 0.04342042 -0.18375665 0.7611268 0.14525397 -0.14411 -0.34120134 0.03077775 0.63443017 -0.28746268 -0.18127152 0.35140508 0.51060176 -0.40468493 -0.05129294 -0.12770912 -0.42535752 0.37424985 -0.24592048 0.20214039 -0.07077066 0.29704666 -0.01823932 0.19224125 -0.64065987 -0.10647453 0.2697374 -0.66647065 -0.022194758 -0.35814947 0.20434016 0.089426674 0.33727896 -0.6729602 0.11194753 0.25233367 0.48794776 -0.16127574 -0.42697465 -0.098483615 -0.22344504 -0.25491285 -0.0024451613 0.27657187 0.503451 -0.46822342 -0.1396931 -0.13097903 0.24758534 -0.15644087 0.09348327 -0.08838585 0.36570895 0.30508748 -0.41320047 -0.22802474 -0.2781903 0.10211624 0.11529985 0.011210948 0.03956087 0.17967458 -0.062056005 0.41326678 -0.08182944 0.04063385 -0.18219635 0.13006833 -0.2564398 0.11426517 -0.20151362 -0.12134854 0.008315995 0.124724105 -0.14582945 0.3364764 0.13995922 0.1509597 -0.049436323 -0.08233273 -0.2352795 0.35669777 -0.07350084 -0.3069822 0.062332246 -0.26026592 0.4370426 0.15561196 0.12899894 -0.7298009 -0.029830135 -0.16995227 -0.06666895 0.26828814 0.3971116 -0.07966548 0.07425315 -0.08219713 0.4413569 -0.27780384 -0.09754578 0.046300814 0.017049067 -0.21299739 0.3383793 0.043106064 0.1831537 0.026204497 -0.18895951 0.41934887 0.118621 0.2223497 0.18938087 0.40546185 0.027301483 -0.51907706 -0.112848006 0.08957269 -0.057713687 -0.21869564 -0.17196554 0.23849332 -0.17403875 -0.27286512 0.1031821 0.3325709 0.17041881 0.13984519 -0.003935769 -0.33257717 -0.2081586 -0.026171923 -0.07211866 -0.0459541 0.4286583 -0.32437623 -0.001482755 -0.3363617 -0.14359324 0.40018308 0.19938172 -0.1484752 0.30027616 0.31176785 -0.119017184 0.22663172 0.007672727 0.005388081 0.21181557 -0.16604394 -0.45287475 -0.075684875 -0.64689696 0.31195822 0.11729929 0.16194697 -0.29528648 -0.12609872 0.5576029 0.014686216 -0.12825766 0.21055913 0.22694288 -0.35883838 0.39530498 0.26271123 -0.021041743 0.41272223 0.17146212 0.049941376 -0.074018724 0.38375187 0.20152803 0.27368698 0.11098216 -0.2128036 0.05563278 -0.22279614 -0.12339984 -0.013106145 0.024713058 -0.45785946 -0.1142647 0.042009547 -0.6896056 0.4990638 0.19527894 0.10568778 0.44573003 0.71335626 -0.16031702 0.031054214 -0.019574463 -0.28017703 0.3496527 0.08375537 0.13500217 0.16015479 0.20660526 -0.3499709 0.36047572 0.22912431 0.13560237 -0.20970082 -0.15941858 -0.0005827248 0.025565669 0.52936274 -0.26998508 0.28262472 0.3085392 0.057042427 0.3586402 0.13744965 -0.16613387 0.65655434 0.1799714 0.5288892 0.399848 -0.77274334 0.24270886 -0.41774476 -0.367762 -0.08489673 0.015447967 -0.5487957 0.22416766 0.17436874 0.60267615 0.571226 0.16674253 0.30388254 0.08657707 -0.011102408 -0.13115947 0.53714204 0.027632691 0.13464789 0.4195043 -0.8593662 -0.4384294 0.16856103 -0.41041592 -0.14162898 0.2965811 0.026386663 -0.5767853 -0.3064077 -0.19384041 0.34958532 0.8043398 0.6558131 0.34740752 0.44201684 -0.06987636 -0.046448775 -0.058154218 -0.45461896 0.059260637 0.36432248 -0.07274793 0.029539378 0.15210517 -0.18738775 -0.54196244 -0.3401434 0.2591494 0.24338318 -0.135648 -0.10860989 0.12261498 0.3881329 0.24466522 -0.6178887 0.20442879 0.2153018 -0.023259044 -0.3054007 0.14345792 -0.4607026 -0.40138185 0.3888758 0.5811691 -0.15628803 -0.0057822764 -0.08065744 -0.28625676 0.15771629 0.090258494 -0.26329476 0.17786004 -0.62581646 0.3666809 -0.068848714 -0.25825566 -0.06204633 -0.01105956 -0.36589456	Rubidium chloride is an inorganic chloride composed of rubidium and chloride ions in a 1:1 ratio. It has a role as an antidepressant and a biomarker. It is a rubidium molecular entity and an inorganic chloride.
16212667	1.371877 6.8366885 -2.5408943 -5.095847 3.5634131 -10.460526 -9.450331 7.8096538 -7.68163 8.163664 14.182309 -14.117963 1.872151 11.358619 7.498971 -10.091242 2.8661466 1.3889954 -16.901592 6.240079 -9.017273 -6.9201407 -1.6244793 -11.046468 -0.2143595 3.488564 -0.7465224 10.22467 -6.937928 -11.885966 -2.711898 -4.2787476 1.0801189 7.416447 4.7250805 7.312372 -0.05830565 11.328663 2.131766 2.178304 -3.739928 -2.275976 -0.25874144 -5.7178245 -3.997304 2.4084861 9.44645 -6.0357985 -2.6338727 3.4735646 10.19151 0.84804654 6.4823456 8.56789 -0.903342 -0.92112255 -6.758319 -5.1241913 -4.5246425 -2.2984042 0.20256788 -4.112606 -1.3465313 4.6442876 -2.0460253 4.6904116 0.1679541 -0.25494587 -0.20523512 0.31890467 3.819301 -4.0067267 -5.26892 0.8751507 -5.1554513 -4.216853 -8.925647 11.314148 11.353916 10.188078 2.7692392 -5.9892344 -0.29967672 3.7749865 -0.5057953 -0.05495047 -2.9704287 2.3236127 11.799706 -4.244192 -0.37168333 -3.2088192 0.17697649 -1.0393953 0.2718326 1.0515476 4.5945625 -1.8563163 -4.018423 5.044168 -3.426207 -5.0827675 -8.169265 1.1816697 -3.0171108 4.2565618 2.413412 -5.8122215 4.7182364 5.3012505 -10.35098 2.0238557 -8.574484 -7.4186654 7.175456 1.2000288 3.114933 5.343834 1.5872484 15.560371 12.488456 -3.6817985 -6.8448596 -5.052343 10.931941 -14.953979 11.858743 8.411055 0.19451478 7.117218 10.791562 -3.9774327 -9.724987 4.8476553 12.281478 5.1916924 2.8036146 -8.194447 8.5725565 8.783986 -7.1356783 2.738067 1.9022921 4.180496 15.485529 -9.96188 -4.9458165 6.5489035 -7.3383207 -0.5797622 10.769895 -7.6142583 -15.016348 1.2794632 -5.052784 -0.78793967 5.3466206 2.1017995 9.221023 -7.005662 -4.1668077 2.5516026 -7.229224 -3.304537 13.928632 -3.437847 12.60333 9.068304 -6.049205 1.1160331 6.675767 6.4368877 7.5189776 1.5142736 0.99674046 0.62716204 14.236537 3.2557695 -10.035323 -3.1938202 7.149441 1.7361237 -11.930106 -5.247208 5.89099 1.3804772 -11.3423605 5.7941933 -0.11488032 1.0170966 12.849866 6.7685623 0.5795583 2.707109 -3.9992776 -3.6868992 6.4831624 2.1939647 0.71988004 -1.3307596 -0.48051578 -13.417751 3.3873034 6.1601806 1.2214177 1.063014 1.9243726 -3.984 8.036007 4.759757 -6.6143227 10.515836 7.5388446 -0.2916305 8.454659 0.63442117 -2.1160803 1.0971615 0.21756898 -5.086201 -1.2406287 -5.365564 -12.839157 0.038151458 -9.70767 -0.8935644 5.5283146 -1.6954958 5.158957 -3.4643412 5.3078203 12.839534 1.6133645 -4.8145666 -2.3188837 -1.1758401 0.78356636 -0.014912546 -3.11903 -1.6772312 0.37196964 -9.167631 -4.7402563 0.0964999 -0.37447223 -0.060618453 9.186277 -0.64427453 -7.4699616 4.2551765 4.4524918 8.117858 6.8278484 0.3130565 -5.050217 -3.4603605 7.6723533 -4.1842194 -2.341984 -12.979509 3.554063 -8.726757 -6.042099 2.9599724 -3.9863358 1.5081323 0.617117 0.60276514 4.7619534 5.7716975 1.8055028 -4.480041 5.9177375 14.193738 10.367847 0.24490568 2.3497493 6.3355746 4.7719965 -4.9180627 -11.799511 -5.4997354 -5.080337 8.872506 10.154183 -1.6207634 9.502315 -3.0036383 8.306555 4.476074 7.886641 1.7651534 9.099671 -2.9862514 5.643495 -7.299842 2.2466762 3.928961 8.19889 6.069787	DY-520XL is an iminium betaine that consists of 4-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}pyridine-3-sulfonate carryiing a 5-carboxypentyl substituent on the pyridine nitrogen. It has a role as a fluorochrome. It is an iminium betaine and an aminochromene.
71448900	3.8657033 19.885878 3.8378663 -6.655193 7.851831 -27.662977 -3.320722 15.544465 5.5848517 12.7865505 15.874307 -16.12378 -0.36756507 13.425639 9.593456 -7.0341663 9.773473 -1.4387671 -35.52075 16.12731 -20.437109 -20.203764 -18.290215 -17.581137 -13.920103 6.366085 3.9359689 18.696194 -7.8731065 -13.782438 -1.0790132 -0.39785877 5.682255 16.186388 16.654606 8.30889 4.9180775 17.757307 0.8645049 1.6244324 -13.899923 2.4633048 -4.3070693 -10.407608 -17.121765 -1.0335344 11.034948 -1.3825611 -1.1627713 13.1045065 20.981762 -0.71747154 12.267169 12.01659 16.75691 -2.62335 -0.6848255 -2.1600535 -8.9949465 -12.85881 2.3762178 -12.06173 10.769658 14.976532 -5.9837284 -2.3830774 5.7970953 1.9711839 3.6909072 6.529433 2.480453 8.690034 -20.168842 9.038458 -1.8078299 0.52654034 -20.03646 12.297889 8.102424 8.7916975 -5.914784 -10.961554 -1.3139595 7.7583447 2.3743346 -2.6956294 12.152287 5.489601 18.213692 -11.07264 -5.150504 -5.3795557 5.8580976 3.704665 -5.2502937 -0.4314265 14.684886 -1.9688233 1.7638961 2.1068137 9.885362 5.1582007 -14.620273 -3.0284183 2.6061673 -2.9693015 1.0610447 -2.0192766 8.02685 20.095528 -18.771551 -6.1768622 -11.663618 -2.538028 16.114143 -4.9436045 -0.85077214 0.06986107 12.833202 15.155052 16.981062 -1.805677 -26.884405 -1.7269071 14.25159 -22.198847 28.653202 16.794544 -4.7354474 19.758081 12.733374 2.2180214 -20.233803 17.66916 30.016499 3.068197 6.370616 -1.2778192 27.670135 18.58191 -2.6817632 -5.9332376 3.6005144 17.648172 30.545189 -24.329248 -7.037219 24.121975 -25.81146 5.2752943 20.42361 -1.2513112 -28.35717 4.382116 -8.989412 7.4823008 22.157452 19.808287 22.032228 -15.3588705 -14.062121 0.18865271 -22.179417 -10.180551 10.557375 -12.603176 34.332695 11.28016 -14.915562 -5.3467984 5.7642417 11.082979 16.240908 -7.5820823 3.1098151 -7.3014336 24.592054 8.959704 -2.9567757 -0.9067255 4.196279 -3.5810406 -10.00985 -3.252612 17.269993 0.6619026 -3.8410988 -3.5381432 1.2220004 -1.2027346 18.51401 9.168055 4.3585434 -4.8164597 -8.021803 7.4251966 4.0021844 -4.646484 -4.0494094 -4.0527153 -6.838178 -14.087545 13.139287 15.815057 1.2421056 3.1146016 1.8090837 -4.4780416 13.357013 14.460509 5.1159616 7.4998035 0.041413613 3.9515111 3.171104 12.555613 -6.678938 10.007176 11.590671 -2.7118864 -2.6274188 -12.911312 -10.009706 7.1465597 -17.016079 -10.600936 -2.7518463 0.6676017 1.1916305 -5.37953 1.1686994 16.173407 -5.344818 -5.6894045 -2.8906233 2.300712 15.356216 -2.8699334 -2.118431 -6.1797814 6.8277392 -0.91606426 -3.4880044 -4.288331 12.407773 -4.095932 1.7559674 -9.146755 -4.2671022 -1.704656 14.419498 11.472914 5.36118 1.136293 -4.651103 7.9662504 4.869669 -21.593699 -4.613058 -5.177597 -3.319942 -11.418334 -6.8326674 -0.12058388 1.4633288 -4.498302 8.631597 3.7037976 7.9952874 -4.0525675 0.7921551 5.6654754 12.271333 2.6208713 25.969074 3.1237469 -1.9528371 -10.33394 -0.7781026 2.3124022 -0.71409106 -9.348871 -9.537661 3.3736024 14.645792 -12.793391 1.927813 -6.1334887 11.783624 -5.7517996 14.45181 -4.9608955 16.560902 -6.3786664 2.527331 -18.697954 -1.1646609 6.4437246 7.333527 7.9246173	3,5-dihydroxyphenylacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,5-dihydroxyphenylacetic acid. It is a conjugate acid of a 3,5-dihydroxyphenylacetyl-CoA(4-).
65305	0.50697505 4.250695 -2.5341692 -0.9043402 -2.1302588 -4.3704724 -7.167341 -0.51514024 0.44947612 2.326265 6.1019516 -6.653485 -1.1475133 13.022623 4.5608683 1.8145337 7.478529 0.7849979 -7.9337482 6.512554 -2.8303146 -3.8853586 -6.754002 -3.3943758 -3.0719953 1.23417 -2.6442819 11.981905 -0.1925734 -2.0657759 3.6398208 -2.2331393 3.499188 5.4544864 4.5883603 0.56220907 0.3528604 3.3762794 -1.5070683 -3.951585 -5.7886343 1.6519374 5.5579586 -2.792204 3.2942853 -5.487247 5.635619 -6.6138678 -1.2305696 3.2683523 5.3277736 -4.5272937 4.245579 1.185153 0.31118074 4.990282 -5.962205 1.9628494 -3.3526232 -1.0414679 2.6524327 -4.3280005 -5.8145294 7.3275857 0.1827033 -2.1140387 0.9339463 2.409995 0.45424032 -0.15311402 -0.5965597 0.18360066 -0.040879626 -1.3748683 1.7857231 -2.595117 -4.657588 12.983096 7.49507 5.319815 -1.9066099 -3.6473475 1.320176 4.07302 2.621011 -5.1096306 1.4567215 -6.0679073 14.142615 -5.394726 -0.9494927 -3.6603544 -2.889183 -0.55102444 -3.2938776 4.191934 -1.1954706 1.2874268 -4.0133867 -0.7826489 1.734195 -9.407346 -7.8717985 -2.518969 6.122341 3.419829 -1.6410148 -6.2345138 0.038650393 4.917574 -3.0664742 0.2772504 0.25874144 -0.33110005 9.7375765 -4.649769 -1.4870629 -0.69341 5.58656 5.6691346 1.9909376 1.0621899 -3.5960703 0.95326686 8.210341 -10.372214 8.055946 5.676481 -2.682283 4.820233 0.89295894 1.9579544 -10.716561 3.6855698 10.760492 6.2466288 3.0277388 -0.6484248 4.3790298 7.0181932 -2.7162156 0.5378965 1.0193034 3.526407 3.4482334 -4.3200345 -4.8653173 2.5096343 -5.005971 1.1320179 1.4407771 -1.7947379 -8.25634 1.7757742 -0.731848 1.1414855 5.4443 0.0016245842 2.6989515 -5.223601 -4.889054 -0.102436885 -5.3242683 -2.6712441 0.04014495 -3.738649 9.743544 4.0032363 -3.560353 -4.353596 -1.108827 1.7553841 4.435177 -1.7949717 -0.76436305 -0.9832068 -0.54242814 4.7101436 -2.9802713 4.6026125 0.076878466 1.5982447 -7.3940587 -1.9482987 4.0018606 -1.876595 -3.0033135 2.2421846 -0.3655157 2.5461786 5.2167745 -1.7715883 3.599415 -0.24312216 -2.5074987 -0.12744251 5.116828 -3.1971548 1.2898719 1.9255613 5.693973 -2.7649944 3.0677752 4.204286 3.3019433 2.7397473 0.792485 -2.1720388 1.1659404 4.7671256 1.2749436 0.9992837 0.08202055 -3.712716 4.8523784 1.7683223 0.7220546 -1.2592827 -3.198157 1.2878836 7.6744514 -8.345965 -4.931046 -3.3410048 -2.912809 -5.9002204 1.7697816 -2.778126 1.891391 -1.5000763 1.9985884 2.8474944 6.384619 -1.3694519 0.58965725 2.509019 -1.8904792 2.5444934 -2.2986593 -4.3724737 -2.56736 -7.881213 -8.566157 1.6084207 -2.8705196 -2.488939 3.76152 1.8803451 -5.3399067 -3.2802987 3.8602011 6.056767 5.6016397 2.2688577 -2.8781638 2.6507103 3.8120089 -4.9576263 -0.5936397 -5.3753867 -5.1012845 -2.3999743 -4.4985886 3.1056042 -8.204288 -3.270952 -2.5364957 -0.1697103 2.150191 4.194996 0.6649532 -3.368481 -0.8057758 8.789674 9.440047 -5.554047 0.122281045 2.7659278 -3.4366035 -2.7887533 -11.903659 -4.5601764 -6.5591373 6.648344 4.9478636 -6.926333 -2.3773003 -1.6235088 6.0239277 1.2199028 0.018141598 -1.0876511 9.16355 -1.1154841 1.7939345 -7.798446 1.3937159 -3.98547 0.30479693 6.4213414	Cephalotaxine is a benzazepine alkaloid isolated from Cephalotaxus harringtonia. It is a benzazepine alkaloid, a benzazepine alkaloid fundamental parent, an organic heteropentacyclic compound, an enol ether, a cyclic acetal, a secondary alcohol and a tertiary amino compound.
4462	-2.2779455 1.8741059 -3.7499676 -3.161728 -5.437242 -2.04007 -4.0110025 -0.94205284 1.0760583 1.4396138 6.117757 -6.204669 2.6530404 12.167147 3.0416417 -2.8220408 4.256629 0.09123494 -10.09112 1.3837026 2.085692 -3.5722883 -0.21606573 -3.643235 -2.2346056 -3.5303245 -0.37025133 9.838269 -2.3007689 -2.7155046 0.82260823 -0.24921355 0.92895806 3.0834599 3.5414453 5.210129 -0.949424 1.6605071 1.3106911 -2.4291613 4.110241 1.2755669 -1.5664849 -7.817468 -0.060208887 -4.072396 2.8478248 -3.57032 2.2931159 3.3846662 5.4660797 -3.1271367 2.552291 6.4254932 0.70948756 0.59415996 -1.4354866 -4.197637 -1.8871576 -2.8439183 -0.75065786 -1.4657749 -4.298787 5.030344 -2.6010022 -0.64518636 2.5085783 3.0210276 1.2889266 3.1195836 3.1360683 0.56347275 -4.8195186 -0.45253474 -1.2261132 -1.343481 -6.899018 7.203904 6.031512 5.3780956 -2.8023832 -2.6234574 -0.32886577 3.1460252 1.411248 0.012654118 -0.7118902 -4.3110523 6.7434387 -3.5858517 -3.854263 -0.1590223 3.9958527 0.24950969 -0.38178247 3.5028262 4.1707883 1.7702541 1.465047 -0.5628216 0.20548579 -6.6939154 -6.6257415 -3.0917897 1.4770637 1.9217442 1.1749748 -4.72448 1.4521 1.3346971 -2.7965703 -1.583729 -7.243646 -2.8961575 2.379873 -0.83802956 0.031593762 0.20293371 2.2995868 4.346911 4.350341 -0.10578894 0.9557833 0.49549058 3.2054858 -8.074062 6.4631104 1.2109357 -2.3379574 4.2197127 4.31338 -0.97903293 -7.1243777 1.1955974 8.182558 1.799577 1.2096317 2.949674 7.826371 9.308779 -5.470315 -1.8585836 -6.3832917 2.3755357 5.2081757 -8.35596 -2.5708466 0.49509138 -5.098151 0.8551533 1.1144328 -1.0314949 -13.853535 4.1830134 1.0436027 -0.033171445 4.0329795 3.826308 3.4054193 -6.3789935 -5.280059 3.4458144 -1.7912328 -3.1883855 4.6519833 -2.388262 3.7831376 6.591289 -2.9125311 -0.82883966 2.2134356 3.9751983 1.539974 -0.09347475 -2.3390443 -2.065727 5.6585217 5.021952 -1.4744824 0.8682399 1.2724229 -0.28991985 -4.501877 -3.135004 1.8603568 -2.8593419 -6.4053783 5.4842095 0.52216876 -0.0072510354 -0.0012456179 3.7521098 2.9424067 -2.2248788 -0.94227034 -0.4341398 3.798199 -3.50499 1.4701116 1.4563638 0.27307302 -3.1557255 1.5767726 3.7873971 -0.3753434 1.6859347 0.19717455 -3.6858885 3.0744169 0.7790296 -1.0901654 5.057372 1.5317515 -0.9364913 2.7263474 -0.21084797 1.4488158 3.4215453 1.7367771 0.39992136 1.1711131 -2.090989 -2.0720644 2.634756 -6.004146 -0.4024191 4.7463193 -1.3951302 0.60906506 -3.8054273 2.802122 5.3202357 0.30776426 -5.6129694 1.9670745 0.1597549 -0.84974897 -2.3602588 -0.8110262 -3.4479363 -1.0248553 -1.5972489 -2.8969886 -2.6067932 -0.8027197 -1.0388514 2.9064586 -0.5445947 -1.4353936 -0.157249 0.7774181 1.4332132 2.3086097 -0.55498815 0.0305641 -0.9369212 2.0393734 -2.9278934 1.1402225 -2.452259 -1.6972861 -6.787161 -4.482869 2.4916985 -2.0773492 4.070983 1.6489413 2.78338 -0.73940516 0.9107096 -0.071879014 -2.3515031 2.5476696 6.0632286 2.4155188 -0.22553077 2.7823417 3.99242 3.3657694 -2.3233132 -10.017457 0.41859666 -6.869253 3.2427242 5.177007 -3.0344548 1.3218234 1.1481457 6.378894 0.58254194 1.4826775 2.060876 6.674531 -1.5193166 0.3031084 -5.4539733 0.98851377 1.2865112 0.39516693 6.2772393	Ubiquinones is any benzoquinone derived from 2,3-dimethoxy-5-methylbenzoquinone; one of a group of naturally occurring homologues. The redox-active quinoid moiety usually carries a polyprenoid side chain at position 6, the number of isoprenoid units in which is species-specific. Ubiquinones are involved in the control of mitochondrial electron transport, and are also potent anti-oxidants. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a prenylquinone and a member of 1,4-benzoquinones. It derives from a 2,3-dihydroxy-5-methyl-1,4-benzoquinone.
97214	-5.19676 2.0608563 -1.2269478 -1.5694854 -0.54642403 -8.132368 -7.6812387 0.09619689 0.29851973 1.0609906 10.862467 -10.953456 0.013560511 16.837643 8.97098 -0.5863099 6.0856686 0.20134243 -14.613082 7.95982 -2.759957 -4.597345 2.3661675 -5.669932 0.50908554 -1.2208633 -3.0442486 10.326392 -2.9531183 -2.1870728 1.991634 -1.6413009 5.75426 5.4534054 1.2207971 5.3632536 -0.14308822 2.3013685 2.7019882 -2.750393 -0.1215547 3.4926767 -3.5526202 -9.007601 4.9853497 -6.031762 9.574084 -7.223849 3.9773576 7.6250367 7.369327 -2.6479516 3.7840073 5.1373873 -0.64130455 2.749311 -6.290268 -4.891636 -5.3145394 -2.585735 -4.6543436 -3.688123 -4.3869743 3.9732187 0.537214 -3.6035488 1.7421769 2.2234917 -0.003599584 5.732257 3.8148713 -2.4075203 -0.7261213 2.3374267 -3.1180937 -3.8132968 -9.819201 13.632799 8.863423 9.345726 -0.8014309 -6.0531807 -0.13430998 0.14008272 2.2386215 -1.3137202 -3.0141 -4.496229 12.889635 -4.297573 -3.296247 -6.9930005 1.2622377 -0.7054315 4.3301625 2.0620167 2.601815 0.70904964 -2.2478037 -0.30364817 -0.61358976 -9.490811 -7.9233127 -3.2604055 4.3782077 3.6442504 0.37241468 -8.069487 3.2961316 0.26818433 -5.5503793 -1.7680527 -4.763361 -0.5957038 8.853777 -3.2996016 1.0006833 -1.5256168 2.8884125 5.9992614 6.0338373 0.7015775 -4.218707 -2.175444 8.916359 -8.908928 6.854311 5.3698254 -7.772954 2.5737731 3.1339564 2.1182055 -9.467725 2.214778 11.639961 6.406913 -1.7456021 -2.890731 3.734406 9.34173 -4.9059176 -3.4657822 -3.656023 5.144219 11.504343 -7.484362 -1.4465077 0.38024044 -6.327475 1.1285423 9.312258 -3.028354 -16.2558 3.9841926 -4.956576 4.6965714 6.765618 0.7930777 1.4424291 -9.117424 -5.536671 0.9589792 -2.276028 -3.2449074 13.411223 -4.810679 11.682021 7.8066874 -3.6893013 -4.118077 2.4538257 3.5464442 6.1586065 -2.6712253 2.9451063 -1.3077911 5.5742073 2.7552834 -5.246233 2.3093448 4.878992 -1.8299128 -8.597477 -4.228844 4.667239 -3.64328 -7.5759373 4.8492575 0.7910678 2.253928 3.3942652 -2.4086697 1.608295 -0.16732395 -6.645391 -0.6619527 3.0586183 -3.9912953 -1.067534 -1.9360119 2.6467152 -7.0931406 2.5534515 3.814537 -0.3153856 -0.2731589 -2.401943 -1.2867169 4.8363814 3.2001767 -3.91041 6.2124596 0.20241712 -0.6320242 4.336061 2.0335877 -0.88791317 7.642037 -0.8732182 -3.349639 3.7604642 -9.730218 -5.9886174 -1.748071 -6.856306 -2.2211788 9.854089 -3.5996954 1.9490865 -5.9146075 4.5833783 11.475104 1.3272991 -3.6971188 -3.6309981 0.32789275 -2.409086 1.01374 -1.2396481 -2.4914706 0.38776425 -6.571249 -5.175439 -1.3830369 2.3018465 -1.872258 5.194673 -0.96952075 -3.1301208 1.466115 -0.88304895 5.7109947 7.216372 -0.0122650415 -4.185262 -1.2381182 1.8688442 -6.4569926 1.8726468 -7.1719527 -1.2271688 -6.325561 -5.692229 5.9526267 -7.3251543 0.11608088 -3.0537107 1.2289547 0.28699252 6.2539606 4.8912215 -5.004617 0.5541958 11.105944 11.268911 -2.6522024 6.0805364 5.9974885 4.0761724 -1.5685794 -11.4386015 -7.3985996 -8.644474 8.395631 7.6326594 -4.868778 5.292144 0.07268874 7.893575 0.7667749 0.62135243 1.2283194 9.017537 -3.8303783 3.6140184 -3.7466488 -0.012117274 -2.3100767 2.4090827 6.6568127	Eupatorin is a trimethoxyflavone that is 6-hydroxyluteolin in which the phenolic hydogens at positions 4', 6 and 7 have been replaced by methyl groups. It has a role as a Brassica napus metabolite, an apoptosis inducer, a vasodilator agent, a calcium channel blocker, an anti-inflammatory agent, a P450 inhibitor and an antineoplastic agent. It is a dihydroxyflavone, a trimethoxyflavone and a polyphenol. It derives from a 6-hydroxyluteolin.
440365	1.5519291 7.196337 -2.086196 -0.22313017 2.4237328 -6.115514 -0.89767754 2.8647707 -0.81156003 4.7874246 5.590696 -6.183417 -0.013173938 1.8153977 0.15791444 -1.7068713 2.5209687 -0.85681343 -10.0814495 6.068943 -3.910862 -3.125046 -5.1348 -2.655939 -5.093294 0.90506476 -1.0145121 4.7653294 -3.9765706 -3.6926482 -1.175764 1.6274941 1.0468708 4.578454 5.058708 1.0429366 -1.7377108 4.4620457 0.68123996 0.018127197 -3.9011204 2.524958 -4.403353 -1.662376 -6.3194513 -0.5522102 2.5421777 -2.7332273 -1.9967908 0.20776804 5.121786 -1.5137506 1.8045113 2.3770685 5.2763743 -1.3421726 -1.5216752 -0.5404002 -4.844497 -4.502348 1.947671 -3.455614 4.677095 6.1531773 -1.2004268 1.8298403 1.5092283 0.6720002 1.5157807 2.1286666 1.8770798 3.5228841 -8.698322 3.1515737 -0.43870628 0.28441033 -5.576656 1.9226298 0.8216466 4.151881 -2.7990649 -3.8410456 -4.1458864 2.2179291 -1.5836191 -1.7830476 3.4525037 2.4061618 6.6110373 -1.3140228 -2.2670054 0.71586376 1.0989708 1.4518505 -3.1752388 -0.18410406 5.316529 -4.0563993 3.9055667 1.693702 5.452385 3.9418664 -4.9779043 -1.6990023 -0.5939639 -1.9171505 2.339252 -1.698658 1.711962 7.111451 -6.1154566 -0.8171505 -3.768344 1.3127677 4.2534695 -0.79436374 -0.09723143 -1.2027844 1.1954887 2.0436363 3.6873002 -0.45963585 -8.393487 0.5228025 1.6266631 -4.972634 8.184557 5.249176 -0.33646888 5.7773566 4.7510905 0.1591168 -3.7443783 6.0448127 5.364221 -2.6037834 3.7252276 0.73113346 7.746154 2.8963149 -0.58275557 -0.7205827 -0.00949946 2.4743645 8.033748 -6.111225 -2.0221968 9.278985 -7.1377044 1.8667262 5.4240065 1.1930317 -4.8211575 -0.31319642 -1.3645207 3.8410375 6.0695558 6.9148164 6.6154294 -2.618071 -5.0872254 -0.037467703 -7.158309 -0.55485374 4.300625 -4.0934715 9.817133 2.9701662 -4.385325 -1.1613873 2.3854938 4.489955 3.7216678 -1.0180851 -0.46106976 -3.0457926 9.568096 3.4191227 -0.3853376 -3.1817305 -0.62731415 -0.3962233 -2.701174 -2.3169925 4.5891066 1.6485453 0.70458984 -2.258959 2.3124278 -0.17001866 5.7837286 5.5783386 2.915169 -2.2369504 -3.452457 3.495374 2.986803 -0.9003365 -1.1839368 -1.3570501 -6.1070957 -4.1863956 4.3902435 4.804592 2.820275 0.68841547 -0.09240711 2.3196764 3.9716177 5.590847 -0.598634 1.2574005 -0.14603941 -0.9245719 0.061199475 2.4992006 -2.2848911 3.7514644 6.2415814 0.7652563 -2.7129517 -2.7247684 -1.1070415 2.9308531 -5.034521 -1.7950193 -1.7855115 -1.8345507 -2.2068632 0.22941557 -0.4855964 3.3587918 -3.9094465 0.007935181 -1.4079294 2.099725 3.605577 -2.3310518 -1.2581853 -1.6019431 2.6182847 0.52678084 0.6070062 -1.8174595 2.655718 -2.0587256 0.19843456 -2.0706127 2.31495 1.6165749 2.1627557 0.19017255 1.4636908 1.9074833 0.20904139 3.8852308 -0.0434061 -6.581627 -0.6143303 0.44861037 0.6408956 -2.8898394 -1.3041862 -2.0055783 4.906803 -1.5974553 1.8256128 1.8643221 1.1031263 -2.2805345 -2.4901466 2.207966 4.917848 -4.347335 4.370802 2.766856 -0.8378142 -4.6905785 1.1420512 1.7533541 1.6605846 -5.3767943 -4.6551647 -1.3171241 3.8943715 -3.95789 3.5105028 -1.6609745 0.19962433 -2.3826814 2.551222 -4.22505 1.9504349 -2.505563 2.1730285 -2.6970835 -3.0700266 4.089175 3.2991903 3.7049792	N'-phosphoguanidinoethyl methyl hydrogen phosphate is a member of guanidinoethyl methyl phosphates. It is a conjugate acid of a N'-phosphonatoguanidinoethyl methyl phosphate(2-).
24916816	3.775191 18.788765 0.860307 -0.9956122 5.1966257 -26.93377 -6.9048257 11.435331 13.700585 10.17304 6.254827 -15.874949 -6.360735 15.72065 7.0391746 -4.36432 6.810758 -4.191217 -31.32448 14.314765 -12.005568 -13.855046 -20.66861 -6.760216 -13.168299 2.0439627 -3.5708654 11.749691 -1.2229888 -12.4893 2.2898693 2.283672 5.5282125 8.383077 19.800953 -0.6208009 1.0203148 12.418395 3.648392 -3.9458687 -13.763262 6.9189167 -2.201283 -3.9463 -10.861169 -0.6321417 4.250913 0.49759015 -1.6303244 10.756727 15.859171 -7.0097246 9.20316 6.080466 14.735756 -3.8563478 -4.285394 -2.295884 -10.2864065 -7.9349985 4.4620137 -8.819404 4.3982987 8.748667 -8.733765 0.8466043 2.5099816 5.979716 0.6388993 0.65748084 2.550149 4.975892 -15.917448 4.9499164 -0.39386186 -0.72898686 -15.852464 13.00851 3.0907423 8.065041 -5.5354395 -9.207997 -0.4940878 7.148876 0.02967722 -2.0013895 14.149263 3.2250786 10.624563 -10.945897 -4.317125 -3.8227582 4.418387 -0.1379256 -6.7038364 -2.595313 9.806129 -2.494774 0.112315126 -3.22117 7.4272685 1.9360969 -16.908909 0.7876772 8.534868 -1.3348742 7.4258757 -2.2656024 2.9412906 12.544873 -9.257463 0.87778306 -2.544692 -3.1696014 21.14661 -5.7795057 0.02997806 1.1947335 17.234104 9.7046995 14.131656 -2.0591743 -24.000795 0.15140429 9.959149 -19.238295 26.413626 11.092067 -6.478824 14.402105 6.8021913 5.6869354 -16.494648 17.268349 29.809902 4.5133615 10.150861 -0.33147702 18.727516 18.24052 0.9634861 -3.5129373 4.93375 9.16789 24.26153 -9.992041 -6.86414 23.773102 -20.005846 3.5343585 16.942957 0.30790582 -23.192797 0.24774063 -4.274972 7.1119823 20.86912 15.511492 17.6512 -8.470173 -12.414397 -1.5071567 -19.315786 -4.3167973 6.0579934 -12.620181 34.693764 8.175818 -10.455683 -4.8438325 6.019281 4.2408395 15.741582 -6.914974 2.222404 -2.6665523 12.435963 5.0388 5.070066 4.6257577 -4.976255 0.17353866 -6.185914 -7.812179 11.487019 -5.380275 -0.9422456 -7.0707026 -0.016499385 -6.093099 17.089865 3.8254983 1.778453 0.8479932 -6.3110085 7.835664 0.31877354 -6.557061 -2.4635239 -0.39422703 -1.9927332 -9.849826 8.744777 15.643977 7.5524006 4.0814433 2.6063058 -7.386047 9.477536 13.474593 4.8525825 4.3560567 -4.3503866 6.395137 -2.985107 12.108399 1.0919806 7.5738544 6.809443 -7.0012403 -2.220964 -18.077389 -5.9443398 4.9097023 -8.6570635 -12.27195 -7.395951 -5.6438828 5.8765287 -4.7480273 0.33591497 9.176112 0.9616939 -0.58292025 -3.3516572 2.364289 14.872101 -2.603527 -5.4371886 -7.013765 -0.21449229 -7.60313 -7.186599 -0.4406105 7.786266 -3.4074337 1.6778324 -7.1923466 -2.0475056 -6.3334513 8.971664 7.70743 3.244143 2.9771533 4.0051017 14.700868 -1.298575 -20.918308 -6.4725075 -2.5986037 -8.302651 -6.1642513 -2.6307807 1.5486207 1.1853185 -5.5488997 4.7863073 4.95825 2.1647012 0.5604223 0.7859409 6.4279857 7.713674 -3.2650683 19.974382 6.3911223 3.3463829 -9.438206 -0.45512083 4.7557206 3.9898186 -9.456174 -3.403043 -0.7632096 6.390764 -15.496748 -2.7782998 -8.407504 5.875812 -4.8425117 4.9362526 -4.900948 14.678759 -5.310383 4.103364 -12.944433 -3.0836198 1.7700317 2.8164856 7.44964	2-hydro-beta-NAD is an NADP obtained by formal reduction of the 1,2-position in the pyridine ring of beta-NAD. It is a NAD and a NAD(P)H. It is a conjugate acid of a 2-hydro-beta-NAD(2-).
7016069	-1.3257314 4.469916 2.056059 -5.7578354 -0.4771803 -9.809252 -3.1692243 4.2120533 -3.9824145 1.9494925 5.48382 -5.4581704 1.5333616 0.52851933 0.1512612 -4.321183 -1.6098411 2.003984 -6.464947 3.9836211 -9.104404 -6.021617 -4.0955954 -7.6923227 -0.7820068 2.3913233 2.772441 4.4395776 -3.1156604 -6.4554 -3.474426 -6.948305 2.0471253 3.017988 2.5118032 3.5827444 1.2573835 4.6837273 0.105731204 8.267461 -2.9466834 -3.3126907 1.0391281 -1.5689652 -5.6193714 0.1540573 3.421097 1.1282878 -3.8624415 4.6970296 8.545552 1.2387412 4.0388837 4.592502 2.5894775 -2.87386 1.4747041 -3.6988037 -4.4534097 0.17957886 -1.4144144 -0.37731588 2.1861145 1.4811033 -3.8675163 4.8208404 0.44517815 -0.2761595 1.5198259 0.20215914 0.5221032 5.8286147 -4.59376 -1.2398274 -5.0010724 -0.37997842 -5.071898 0.5595037 1.2152462 8.049216 -2.4865534 -4.778756 -0.7049999 2.180918 0.5314702 -2.3618627 2.9764223 3.449167 2.2234383 2.179004 -0.72978365 0.2237307 -2.0033522 2.3290732 -2.6720889 1.9990404 0.075093165 -0.45719865 -7.9780483 -0.6545133 -0.356974 0.17537355 -6.31842 -5.2449856 0.98447603 -2.3042397 1.3302188 -5.1173487 0.16695574 3.8009596 -2.4785879 -6.5489354 -5.3165455 1.0903318 6.1542826 -3.7262735 5.6455855 1.4312805 3.8480308 5.9918494 4.853476 -2.2311604 -6.4592924 -1.1948321 5.6245418 -7.005196 7.1177278 9.496543 1.6227455 1.9133239 10.403538 -0.41577235 -7.84227 4.1427145 6.5011034 1.7889773 -1.4186769 -6.3359036 8.132724 2.6305327 -2.2613854 -1.008827 2.6732132 9.052913 11.00504 -7.742702 1.2906806 2.778116 -5.4465003 2.7213604 4.8489923 -0.06443021 -11.792718 -0.6781999 -0.11651047 -0.8812592 7.4547453 0.9715839 4.3610024 -4.812949 -6.685323 2.8128335 -2.647319 -8.173747 4.0967717 -9.240465 8.284618 3.3009028 -5.5272307 1.1166923 -2.423169 2.7638915 3.154512 -1.56166 2.9197192 -4.640212 7.4189672 4.0228043 -5.6106977 -9.756807 11.514033 -0.5057819 -4.8203735 1.777981 5.379403 -0.8681873 -7.2425017 3.913032 0.8488768 4.0468316 10.29152 6.1904125 -0.2965667 -3.5627139 -8.302424 1.0846906 2.9346523 2.148721 -0.39526162 -2.6888537 -4.0205874 -7.347201 3.45581 3.734573 -1.0506138 -0.6869669 4.124642 1.1775467 6.161583 5.493842 -1.6819775 4.0720572 0.36282378 -0.6550994 5.821253 1.3446566 -7.688028 0.13167045 1.0211692 -1.1989679 1.7184005 -0.49713093 -5.501651 -0.41506398 -11.033308 -0.007531658 1.9908272 -1.462083 -2.927126 1.3185878 -0.6503186 5.9010525 -3.031415 -3.1646962 1.9968113 -0.7332448 3.4039035 -0.7695103 1.0996587 2.172407 5.192911 -2.7946146 -3.7763042 -2.563213 2.276375 -5.05686 0.23588894 2.3627675 -5.35732 4.8790245 5.7638316 5.6284356 0.7833064 2.6405838 -5.6697707 0.011772864 7.202289 -8.156889 3.26745 -4.507469 1.3594382 -4.6738796 -2.3737028 1.3188497 -2.717872 1.1776965 1.3163002 2.1106188 6.1329317 -0.8924609 -0.6357787 0.6839101 4.241925 10.027621 10.665775 -3.141654 4.449616 2.532489 -3.9947176 -3.4257183 -5.419671 -4.4011807 -6.4549327 3.1091707 6.632727 -2.6990116 2.429355 0.3591411 5.711829 -1.7962314 10.443967 2.594292 6.3121705 -4.74917 0.08050244 -4.2263026 0.30286023 0.46371418 5.705429 3.2710075	Gamma-Glu-Trp(1-) is a peptide anion that is the conjugate base of gamma-Glu-Trp, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Trp.
7005067	-1.9116151 3.6389222 -0.9506516 -3.949497 3.0413408 -7.2895527 -4.934897 3.0359304 -5.422028 2.8075135 4.3433504 -5.9814363 1.7795815 2.3655655 2.5613194 -2.1843708 0.72188246 -0.8383152 -7.9085145 4.1114583 -6.201292 -2.5364263 -0.86295515 -7.010833 0.8006531 2.0772946 -0.38006756 5.9829283 -3.6284597 -6.5341597 -1.6692609 -2.1703734 1.9764937 4.6741385 0.61995816 3.8997388 -0.87931544 3.6750093 0.83287656 4.0084877 -1.9964048 1.1865247 1.5848408 -1.2144045 -4.326765 -1.8825741 5.58263 -2.0075006 -2.3358254 3.4304602 5.611544 0.33578467 2.3671682 2.8263683 0.3688073 -2.2228882 -0.53263694 -1.9856 -3.5190256 -0.99797076 -1.7683558 -1.9541565 2.5285375 3.820935 -3.248593 2.5666537 -0.32665017 1.1421887 -3.0687263 2.0544646 0.55254936 3.625543 -3.7618148 1.1612341 -3.161171 0.18465728 -3.46416 1.8059916 2.9348047 5.3961487 -1.7882391 -1.6231732 -0.28024268 2.0712068 0.11894125 -2.1293952 0.36742556 -0.536222 4.991415 -0.904175 -1.9761602 -3.0451126 -1.1800503 3.2693632 0.7491192 0.73611903 -0.51469374 -1.1120352 -5.012474 1.9619005 -2.1986995 0.4696617 -1.7837162 -1.246134 0.8126662 -0.9172716 0.45140588 -3.2487063 0.78262144 3.309068 -3.9848626 -3.96133 -5.519864 -0.9434109 3.0504892 -3.5244513 3.6322045 1.911118 2.0401244 5.6362123 0.7913481 -0.429214 -3.8458776 -1.2067444 6.9480667 -5.486705 5.524268 6.36221 -0.5044033 0.6590268 6.7300167 0.9571106 -5.37671 3.2590046 4.0791497 1.2014344 -4.1716013 -3.75016 2.9883358 3.4074955 -1.2054794 -0.9906294 1.0769963 4.778427 9.612002 -5.289931 -1.8916024 3.066851 -6.570073 1.5076244 6.7718773 -3.811406 -8.104464 2.649934 -2.0369635 -0.8725405 1.4484425 0.8917776 2.3357837 -6.6560326 -3.2589726 -0.9916879 -3.804816 -4.0540304 4.637128 -3.514849 7.99398 4.4946976 -3.264912 -2.4968266 -1.9318275 -0.56397873 3.1374745 -0.13579723 3.4677567 -4.281634 7.305975 1.6534364 -7.84347 -4.685687 8.09547 -1.0857751 -4.0438523 0.07240966 5.2254243 3.0080943 -6.550401 0.034071565 -0.5316806 2.2600067 7.699404 -0.5761329 -0.24562544 -4.08689 -5.016937 -0.94801176 1.8259007 1.049953 0.5926392 -2.7326813 -0.8886877 -9.003901 1.9480314 2.4592402 -0.7701717 0.61279744 2.1631405 -0.95783794 6.0135283 2.6391919 -1.2744702 5.663423 1.0219427 1.2513919 4.781084 2.8725522 -4.5147266 2.7681947 0.64912313 -1.7774482 1.6343545 -3.5786676 -6.172536 -1.7200617 -8.931224 2.051595 2.9582958 -1.5342348 -1.3223059 0.11003354 1.258201 8.185683 -1.4375286 -3.9827645 -1.5604384 1.1490192 -0.014142528 0.34451145 2.5588832 -1.1679232 2.0432787 -1.9766871 -0.6859796 -1.3058656 -0.9250877 -2.4150934 3.6315107 -1.8032856 -5.154034 3.008246 3.215718 4.931445 3.0353422 -0.079881415 -4.60159 0.95294285 5.8251424 -4.510695 0.63503087 -4.217795 -0.12460148 -3.2786644 -5.143672 1.3582152 -2.4283426 0.33809137 1.2464628 2.164271 4.184095 2.2386403 0.538839 -2.0417242 3.5306628 7.46812 8.84032 -3.9185107 1.8990552 3.923513 0.74124265 -1.8453958 -6.5829535 -6.427701 -3.4421227 6.376889 4.7689266 -1.2162515 3.7822714 -0.36331078 4.495393 -1.0682957 5.6967444 0.94324267 5.094411 -2.6974883 0.9777544 -4.7679276 1.364006 1.2814344 1.8523818 2.7267816	D-methionine 2-naphthylamide is a D-methionine derivative that is the amide obtained by formal condensation of the carboxy group of D-methionine with the amino group of 2-naphthylamine. It is a 2-amino-4-(methylsulfanyl)-N-(2-naphthyl)butanamide and a D-methionine derivative. It is an enantiomer of a L-methionine 2-naphthylamide.
3080	-0.33630198 0.8640083 1.4394528 -1.5535588 -0.3533483 -3.673966 0.5756619 0.53963953 -1.3524171 1.7394891 1.186739 -2.2137463 -0.13020208 -0.36729178 -0.5039339 -0.5935781 -0.21528238 -0.0019764379 -2.3509195 2.5424726 -2.7965477 -0.8361172 -2.917297 -2.7188702 -0.8718882 1.811584 0.82348686 1.3162768 -0.22137396 -1.2815857 -0.3976803 -1.2090199 -0.6248034 1.7081718 2.068016 0.54847443 -0.9293296 2.984117 -0.7837882 1.9644257 -0.6324918 -1.6108296 -1.42167 0.35499537 -1.7225676 0.08109425 -0.62262285 1.96005 -1.407824 2.0435464 0.590632 0.74158293 -0.015326858 0.98079807 1.2015666 -0.60779876 0.6294394 1.1265246 -0.4836498 -1.0303615 0.0649333 -1.2102376 2.6410155 2.1500332 -1.2671425 0.6623117 0.38675258 0.20966965 0.14969689 -0.36856428 -0.15920559 1.9299716 -2.4634278 -0.65603626 -0.8271381 -0.45238113 -1.2069012 -0.10910052 -0.45245063 0.45224118 -1.0817058 -0.3190052 -1.3664751 2.022647 1.184421 -0.53178847 1.766644 1.8227639 1.1764222 1.2195823 -0.3283647 0.93439573 -1.2391014 0.77055246 -0.3892976 0.79488873 -0.3363427 -0.0640457 0.082302734 0.7965435 2.0464005 1.8920063 -0.80244184 -0.6217574 -0.9538046 -1.2027688 0.48695263 2.2911906 0.3771344 1.8436015 0.7937676 -0.59000736 -1.9659095 -0.28338748 0.48388922 -1.3494766 0.4839756 0.76468754 0.79136515 1.6332476 1.8262963 0.5684929 -2.0338774 0.71827734 -0.5430155 -1.8402356 1.9148673 1.792144 0.66413176 0.8400959 1.9787914 -0.28432512 -1.9500482 1.7617875 2.2858326 -0.87632805 -0.15859018 -0.19080356 4.5943007 -0.07183121 -2.773607 0.12963802 2.345123 1.997137 3.1777897 -2.933666 -1.127104 2.6592512 -2.3172817 1.730266 -0.31613088 0.8920409 -2.6126556 0.9809042 -0.17144254 -0.07744294 2.6187773 2.0378532 2.8089573 -0.2236596 -1.2027119 -0.7695378 -1.425058 -1.4737574 0.94886214 -1.1634398 2.2707899 0.536774 -0.25980946 0.7814169 0.099807985 0.7932739 0.42259103 -0.68187964 -1.349401 -0.24792418 4.4102407 2.9582484 -1.8890548 -2.712921 0.84584874 -1.3509219 0.33112532 0.96399987 2.7829847 -0.1873718 0.2627154 0.082717314 1.4797488 1.0714718 3.2772665 2.720408 -1.1016145 -0.70989555 -1.7191479 1.4198611 1.70936 1.2164267 1.1403673 0.042695723 -0.6464013 -0.3932534 2.9157062 2.513072 0.1300014 -1.7032201 -0.1474691 0.1324145 -0.10192755 1.2524291 0.56884557 0.3382041 -0.36394164 0.17906064 1.1797149 1.155602 -1.7308375 0.31857172 2.0274224 -1.0793318 0.1925371 1.1901796 -0.39369506 1.887644 -4.1556096 -1.1086771 -2.5993145 1.492556 -1.1973361 1.5834578 -0.27763757 -0.01463449 -2.150522 -0.62643135 1.5272273 -0.21758837 1.7977625 0.2807433 -1.6710627 -0.0611774 1.4979613 -0.8341759 0.10411697 -1.3017092 1.581341 -0.13017984 -1.1853034 -1.2902969 -1.5709946 1.0618831 1.9591913 2.0602517 0.52166516 2.1754692 0.17917234 -0.18112262 0.5953745 -3.6410706 -0.0042923167 0.97143614 -1.2046857 -1.9616289 0.8003434 -1.0161589 1.2032025 0.3097726 2.821406 0.8919424 2.1541727 -1.4539218 -1.2261633 0.72349393 1.472973 -0.44720376 2.1569512 1.4339988 0.012998242 -1.1256043 -1.278961 -0.58823407 0.05569698 0.18697652 -2.0806289 -1.0824437 3.0164163 -1.5275264 -0.2710293 0.12790689 1.4120283 -0.36746812 3.3553345 -1.586538 2.0992656 -1.8438772 -1.512008 -3.6277764 -1.8664076 0.17253143 3.1094146 1.8354728	Dimercaprol is a dithiol that is propane-1,2-dithiol in which one of the methyl hydrogens is replaced by a hydroxy group. a chelating agent originally developed during World War II as an experimental antidote against the arsenic-based poison gas Lewisite, it has been used clinically since 1949 for the treatment of poisoning by arsenic, mercury and gold. It can also be used for treatment of poisoning by antimony, bismuth and possibly thallium, and (with sodium calcium edetate) in cases of acute leaad poisoning. Administration is by (painful) intramuscular injection of a suspension of dimercaprol in peanut oil, typically every 4 hours for 2-10 days depending on the toxicity. In the past, dimercaprol was also used for the treatment of Wilson's disease, a severely debilitating genetic disorder in which the body tends to retain copper, with resultant liver and brain injury. It has a role as a chelator. It is a dithiol and a primary alcohol.
101936044	3.8829067 5.37678 -3.3523808 -2.908503 -7.650258 -3.681318 -5.8654284 -1.4781663 3.4696703 7.385616 14.062526 -12.913673 -1.2199861 19.680609 7.67286 0.21149631 16.390888 -1.8176265 -13.355013 6.4610043 -2.5817714 -14.520122 -6.7700534 -0.100915916 -6.8081217 2.1063392 -1.7705073 17.961702 -2.731571 -9.885605 2.4646933 0.25346312 -0.19498815 8.921548 9.503551 4.1889167 -1.9145967 6.1613393 -3.0699005 -0.9078227 -5.034691 6.18892 15.186251 -10.489601 -0.72993016 -2.2426436 3.7444646 -3.8159206 -1.5720261 5.4676003 8.390763 -8.08708 3.6519608 4.9333677 -0.3451063 11.576415 -2.4634087 6.2560797 -2.4793873 -1.8063786 6.7626324 -8.055993 -5.7443395 15.29766 -5.2306724 -6.054926 3.376333 6.217834 -0.33424842 -0.49782127 -2.3076203 -1.9320276 -8.622469 -2.865335 4.497502 -5.5187736 -0.27968863 15.533521 8.971999 10.271141 -2.387612 -4.9268727 -0.76546305 8.989433 3.238195 -5.374529 0.15198022 -7.573755 15.249707 -3.9130487 2.9534056 -3.0539691 -3.9369898 2.1786928 1.1086617 9.992194 0.49089518 4.1370373 -9.614512 -3.502233 0.59940326 -16.268482 -8.800409 -0.012866348 5.2158923 6.946093 -6.0096526 -12.900806 -2.5425026 8.052979 -9.106817 4.7667036 -0.7846301 -3.6083105 10.213213 -5.239988 1.1076549 -4.477201 4.7384586 10.832916 4.19413 5.260458 -5.449432 -3.3586087 13.219344 -12.564594 11.00965 3.2282872 -4.3373623 8.829839 1.3081435 2.6447737 -14.735567 0.14190383 13.164611 7.543004 1.5702001 3.0252702 13.754219 11.587625 -8.604446 -1.4046396 -1.4007756 5.9280663 3.9880652 -12.097055 -10.117554 3.1158524 -3.647499 -0.101104155 -3.8050785 -3.614897 -15.096548 4.2488 4.897039 -0.01507014 6.6662035 5.5632715 6.161323 -7.048286 -3.6051576 3.318546 -6.26895 -3.8420315 -7.04977 -0.75235116 12.938861 5.7825274 -8.368824 -6.191079 2.5252564 6.4009724 2.2928548 -0.5639739 -1.9577621 -3.822682 1.0194111 7.8008885 -4.1235666 3.6891797 -3.2101192 2.4173894 -12.755727 -2.227355 6.82729 -0.8713347 -12.386595 7.5641418 1.5534964 1.8311477 9.695016 4.7866416 5.443919 -7.980104 2.2669923 -0.59682524 10.168581 -5.297866 2.140917 0.09876573 1.929223 0.9326822 5.257514 9.491606 1.7113444 4.8006396 7.014929 -3.3437684 6.4944735 5.9155607 -0.10530435 3.9628901 -5.5824766 -7.0084286 7.0068364 -1.4579273 -0.40020114 -0.2607099 2.6753092 4.056718 7.276846 -8.7011795 -8.350595 -1.0078044 -4.9606256 -10.584036 4.1278105 1.2708441 3.0727158 2.9460857 1.4954247 8.244989 4.4262986 -8.9345 2.4032183 4.2119656 1.2854376 -1.4974638 -3.1297798 -13.930756 -4.2962027 -0.7597414 -9.117079 2.4492786 -7.7059784 -5.5437193 1.9773982 7.2961454 -5.6004186 -5.48334 2.2499113 3.9131186 -0.10655549 -0.08887374 -1.4018108 6.174718 5.452646 -4.5221853 4.541938 -5.088072 -8.104216 -2.2143772 -9.076361 3.8830464 -7.4863086 -4.0372076 3.525854 -0.8683361 4.1071906 -1.9811472 3.593699 -0.95000917 -3.1174748 17.762903 9.966053 -3.287116 -0.16313346 7.505922 -1.6052411 -7.0119305 -17.291296 -6.34597 -5.0727997 4.463768 3.6073456 -7.0359907 -8.729035 3.0705955 12.075411 3.420864 6.7001595 -0.70283544 15.92485 3.285197 -4.7920394 -13.656296 2.3089757 -4.108308 3.105902 9.313534	Triptohypol B is a pentacyclic triterpenoid with formula C30H40O5, originally isolated from Tripterygium doianum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid, a cyclic terpene ketone, an enone, an aromatic ether and a member of phenols.
6327	-0.20949692 0.11036523 -0.6090497 0.13121027 -0.7668761 0.551076 -0.0010983199 -0.2541136 -0.1842685 -0.40298378 0.5431772 -0.106247105 0.070387304 0.12772185 0.19964796 0.014695853 0.12122293 -0.26627514 -0.9428077 0.6636889 -0.6038634 -0.37238514 -0.021976266 -0.06387312 -0.5321627 -0.10870214 -0.41101852 0.511318 0.5201471 -0.7547077 -0.31877798 -0.22948648 0.4337597 0.86490226 0.53998065 0.30695075 0.19337988 -0.055729236 0.58186513 -0.32151616 -0.2898099 -0.07507199 0.22039089 -0.6407238 -0.20894007 -0.12430948 0.4934771 -0.5453442 0.020624876 0.26926345 0.21226865 0.012674786 0.2935012 0.13322678 0.51547146 0.80354047 -0.37586522 -0.4269927 -0.2861579 -0.0031033903 0.050622094 0.13154045 0.37129217 0.7480935 -0.52599436 0.22818121 0.424677 0.24163206 -0.2898329 0.034960166 -0.04462052 0.6727958 -0.349646 -0.33372304 -0.0691917 0.0997147 0.07587962 0.340508 0.21177849 0.3651933 0.084106505 -0.11981167 0.09522045 0.28821254 0.090082616 -0.39597028 0.00029496104 -0.28019303 0.7422467 -0.13368961 0.045626074 -0.3046843 0.15072379 0.1878055 -0.04489232 0.5576194 0.03460531 0.23728782 -0.25944006 -0.20936586 0.54303443 -0.23319751 -0.17582312 -0.11826906 0.03240913 0.123953834 0.23234065 0.13478658 -0.1648754 0.42812365 -0.10972294 -0.2576199 -0.34815732 -0.4735263 -0.4530965 0.12029361 0.1055563 0.18684916 -0.150473 0.04224565 -0.22482146 -0.3643164 0.07811013 0.16211298 -0.23158503 -0.23120621 0.14198658 0.114325985 0.23520303 0.2422479 0.43401444 -0.5699622 -0.87864137 0.5624977 0.13882038 0.20624277 0.20344302 0.053467706 0.6217302 0.15179187 0.21023591 0.37776202 -0.20067881 -0.23175162 0.48985648 -0.8769068 -0.69293535 0.5746868 -0.16313152 -0.19532582 -0.17709151 -0.22776237 -0.32328135 0.08577385 0.29707217 0.06376994 0.39156243 -0.032371484 -0.42185992 -0.3057797 -0.020793721 -0.14284132 -0.2844067 0.124082685 -0.14067805 -0.49783108 1.1577842 0.60008156 -0.6301718 0.2806824 -0.073851645 0.3232876 0.048293725 0.010079846 0.24934827 -0.51550204 0.18495038 -0.21699366 -0.08835544 -0.2481875 0.23370172 0.17479195 -0.22583227 -0.03667634 -0.107993945 0.43208265 -0.8851925 0.5705017 -0.12673134 -0.11681699 0.5127419 0.51299816 0.15472214 -0.26752958 0.20312628 -0.22461167 0.28389108 -0.3584341 0.18014532 0.086636156 0.27015564 -0.1856508 0.62870264 0.1928678 -0.04766558 -0.0038346276 -0.40382794 -0.18035786 -0.115218274 -0.1356769 -0.29525322 0.3410554 0.427036 -0.14666349 0.68972707 0.009175003 -0.36060017 0.27331337 -0.21549737 0.6390583 0.5669442 -0.55042773 -0.09952401 -0.14201862 -0.017351143 0.2058759 0.011218805 -0.94597375 0.2844506 0.043872703 0.7214559 0.4349628 0.22632179 -0.059004366 0.23352286 0.042986013 -0.016904533 0.16800562 -0.15363772 0.30450004 -0.091847174 -0.5273534 0.13981946 0.62870467 -0.778802 -0.2723809 0.5505065 -0.09193489 -0.8220168 -0.5360385 -0.16803804 0.004747783 0.561632 -0.023190526 0.0011560172 -0.06872454 0.10828321 0.2687 7.762015e-05 -0.31359 -0.2328922 0.38473937 -0.35383406 0.19203901 -0.27993253 -0.2693794 0.2212224 -0.11465252 0.3742722 -0.041389726 -0.2067293 -0.38067612 0.17445579 0.42322072 0.44734257 -1.0052912 0.04233019 0.45768568 -0.06691501 -0.28346637 -0.673564 -0.19650638 -0.31977117 0.4215025 0.2880485 0.1022096 -0.16666903 0.014858644 -0.041084796 0.0012005493 0.21798573 0.18425435 -0.076242015 -0.6283214 0.47477537 0.14124992 0.029946841 0.62673104 -0.17363799 -0.10128619	Chloromethane is a one-carbon compound that is methane in which one of the hydrogens is replaced by a chloro group. It has a role as a refrigerant, a mutagen and a marine metabolite. It is a member of methyl halides and a member of chloromethanes.
5311102	-1.9707681 9.4633665 -9.36131 -1.2141278 -6.93732 -11.003095 -11.857611 -1.8751988 6.9792786 8.995857 3.738453 -8.11297 0.37939927 23.488 8.019373 -0.11498991 9.017174 -2.5856812 -22.835493 13.010788 -4.7035537 -15.164078 -5.6209517 -2.0021424 -8.959706 -1.7388983 -3.5612247 16.405033 -1.9208093 -10.55007 1.4767808 -3.4224577 0.73290765 12.555407 12.792567 3.713271 -4.7462196 8.633245 -3.6555116 -1.4386226 -1.7164406 11.964921 4.643978 -8.739707 1.284266 -13.788246 2.5121207 -5.313357 1.387841 11.905629 12.268952 -10.736516 9.20107 1.837462 7.2336774 1.9034768 -5.172889 -2.8661134 -7.861748 -1.9264137 3.888914 -4.9289966 -6.383349 11.934872 -6.4264603 -1.6907477 3.7973218 13.933974 0.28758484 -1.194487 -1.1124196 5.5712624 -12.311932 0.030367494 0.7221008 -6.964696 -13.825428 14.187864 7.5793004 16.961863 -7.457452 -4.5589213 4.101215 7.977006 1.8911217 -6.972973 4.3917212 -7.10846 17.942287 -7.495551 -6.840508 2.9436667 3.3370957 4.7213154 -4.6378503 5.7144465 4.9121876 2.9696198 -1.0148642 -7.3218136 1.2169583 -12.395648 -13.901956 -2.581772 12.0609255 1.8098003 3.495817 -16.694403 -4.5759425 6.489112 -7.455164 -2.2914526 -7.099903 -1.9360813 13.055398 -3.9041607 5.1102004 1.0241381 8.336635 2.8843215 6.8612404 -1.6124594 -8.038309 -3.8238611 10.393235 -19.918858 19.675413 1.8797204 -6.6649647 10.428363 11.694101 4.1019745 -13.1677685 8.929676 17.5356 6.746102 5.2894998 4.5427465 9.120298 18.287748 -4.1685457 -2.0200436 -11.065272 0.035705693 13.374242 -7.6941924 -5.1119084 7.9682446 -10.919377 0.81623137 5.176705 -1.9740499 -20.809622 4.590838 -0.12413206 0.87106115 13.833713 5.892143 7.257994 -9.15126 -11.686454 3.4787729 -7.610355 -1.0714827 5.941845 -5.891095 17.898373 10.628872 -17.355476 -4.7324634 6.069522 9.155187 6.1499915 3.321342 0.16681203 -6.9899554 5.383531 12.063349 -0.026133157 2.6355066 0.19667915 4.022384 -9.603596 -7.4952817 2.9328172 -10.048702 -14.378332 7.631068 3.813603 1.6032798 7.621664 3.8622715 2.6411083 0.14396942 0.117071986 -1.3751073 7.070186 -5.516649 1.7040693 4.583017 -1.5062901 -10.465287 3.581261 13.165757 3.0662174 4.955383 4.219306 -3.891814 7.899201 8.98536 1.6916596 5.482538 -0.31445688 -3.9208865 -1.1077684 3.4835577 -2.8995116 4.9911804 0.27961916 -7.168055 2.5261917 -12.13065 -2.4464242 3.8463326 -8.710188 -9.1143 0.16501495 -1.7201797 2.8921404 -4.738625 7.084985 10.927454 6.028098 -8.910845 1.1646023 3.372604 5.0518537 -2.940679 -3.7494385 -8.318609 -5.550143 -2.1361315 -5.0227513 1.8696687 -2.3740442 -7.6404085 4.0748906 -1.6994243 -4.228819 -11.03994 3.9734623 3.276803 -2.061799 2.7179925 2.7400007 6.771016 3.7304313 -7.947458 2.9574463 0.85450995 -9.231949 -2.903411 -12.152271 -0.8813403 -6.0796347 -1.7940272 0.593454 1.7605478 -1.1451098 3.2013783 2.0800674 -4.328775 -0.41211224 5.7678967 8.353581 -7.610791 5.083101 3.1408355 5.222278 -2.6174424 -13.880824 -6.4128165 -5.405023 10.769256 6.67628 -11.14863 -2.7006016 1.167141 4.162304 0.12235469 -2.9752252 -3.1801221 17.34254 -3.165363 -1.5051312 -14.928289 4.3096743 -3.0642865 -3.301675 12.175986	Herbimycin is a 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It is an ansamycin antibiotic that induces apoptosis and displays antitumour effects. It has a role as an antimicrobial agent, a Hsp90 inhibitor, a herbicide, a tyrosine kinase inhibitor and an apoptosis inducer. It is a lactam, a macrocycle and a member of 1,4-benzoquinones.
45480605	-5.5894732 9.937214 3.9468272 -0.927361 0.30255505 -29.555315 4.032159 -2.6263726 18.315716 6.240504 -1.6332343 -6.501745 -16.566317 13.130758 8.611408 -1.8582188 9.704536 -13.710154 -37.863895 16.605206 -9.808055 -25.03654 -15.901562 -5.6501527 -14.058859 4.148452 2.1102266 9.589225 3.6728876 -9.732399 4.3307414 -2.4550915 3.4591594 13.372795 27.424719 -0.68483466 -7.8344207 15.198952 1.8097625 -0.06679591 -16.76131 6.2719407 -3.624142 0.35327458 -3.9788742 -1.9021364 -1.9751128 9.241135 -0.061481975 32.53065 10.445527 -4.978479 15.810454 -0.18692496 24.717218 1.9859662 -7.146214 15.981122 -5.8982387 -1.2843966 6.495927 -10.529559 1.3637334 8.844524 -9.662697 0.19533178 6.9034486 7.99747 -0.92198193 -12.529651 0.34417745 6.068704 -18.35598 7.2764025 0.36197305 -10.89775 -27.285799 16.981485 0.0013754368 5.204539 -17.225183 -9.822318 -7.749321 5.435564 8.595133 -4.3407774 12.595525 1.5572308 11.279475 -5.3877287 -3.6641648 -0.32060748 -1.1249563 4.926682 -3.7530215 -6.114431 12.138323 4.867091 2.9466238 -6.842539 15.3338785 -3.8556893 -19.789917 -0.13836476 16.415062 7.177249 -2.6718738 0.6167533 0.8428525 7.467666 -12.541372 9.865906 5.795048 -2.6351445 21.87394 -15.202463 -4.60947 8.695805 15.652113 10.88591 13.3063755 5.4152117 -15.054159 -6.14898 9.71541 -30.451319 26.199385 11.221261 -21.026295 11.992652 -0.81774294 5.5850906 -20.273602 25.829803 32.228027 6.9030848 7.1037474 -5.9726377 22.418365 21.910006 -12.180288 -0.9856698 4.0858803 5.1356125 30.860044 -9.017371 -11.980798 23.802616 -20.08732 2.293344 12.374345 6.5218873 -14.2295065 6.976714 -0.7436372 6.700296 27.777992 13.037726 28.73979 -8.561648 -27.32656 3.4199374 -12.00478 0.19593629 7.936239 -3.1250896 41.516132 12.967857 -17.39904 -1.3715259 13.476527 18.987461 10.124722 -0.99563694 -5.1559763 0.6382863 16.66727 18.575018 -4.703027 -2.841141 -17.405785 2.8835468 -15.411321 -0.17448246 0.1889991 -7.185943 2.757576 -10.825331 5.152697 -1.4339793 9.390947 8.413958 4.706791 10.160589 3.3329344 8.677136 2.5960307 1.0521064 3.6898265 3.3742633 2.0698369 -1.6395836 8.509207 21.29028 7.470895 -0.24897015 -3.996463 1.7947081 -0.39898622 11.149397 3.198848 -4.568548 -11.605087 -6.127396 -8.455428 12.795774 -1.0154572 1.2235438 4.9446445 -8.728497 -3.2341545 -2.2653205 0.05044417 13.57845 -6.092051 -14.892547 -14.734382 4.279106 7.5907035 6.465951 0.4148572 3.964519 4.551332 2.3545935 -4.6203666 1.6837723 15.372816 -1.5780867 -20.940166 -10.118563 -5.8688064 -1.6094856 -2.5477722 -3.018902 12.952943 4.206061 3.7542124 -10.67982 -3.435996 -6.397308 5.803971 4.962071 -10.37466 11.393976 9.74534 13.289765 0.66433626 -21.289692 -8.689001 8.157076 -12.7034645 -6.8424625 2.0471945 -2.0434778 2.5936172 -4.2401037 10.185068 7.7766776 15.58551 -2.0446813 1.7214615 -2.0333872 1.6557525 1.1189692 21.766342 18.94931 -3.1394682 -9.405546 10.38987 10.037513 -1.1051904 -4.9465423 4.4073453 2.5355086 13.470227 -12.9242115 -9.894763 -7.4129553 18.827824 5.5009274 5.612396 -9.9921465 25.823914 -3.9483762 4.4002013 -22.619366 -3.9817493 -6.8940725 10.904999 4.863222	Alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap is a branched amino tetrasaccharide consisting of three alpha-L-rhamnose residues linked sequentially (1->2) and (1->3) (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the central rhamnose.
51351661	-5.469047 33.29837 12.185436 -23.663704 -22.598785 -53.85072 0.78018045 -2.4703496 6.262268 13.719719 20.48317 -19.242296 -16.63863 -0.88592577 0.38735116 7.8812523 20.836174 -14.8632965 -65.91707 42.140064 -26.167318 -70.90605 -33.035526 -22.87318 -14.801472 15.933219 23.412722 28.665928 0.3461448 -35.17059 15.037791 -36.43217 -6.69401 38.3089 40.086155 21.476334 -19.64786 37.877853 -6.5012326 14.360579 -36.81066 20.448452 17.001173 -5.7819853 -18.93777 0.42403734 -2.9551167 23.270933 -28.461187 51.184006 37.127583 -0.9321805 23.83125 18.307701 24.762842 13.496043 6.333299 48.489246 -7.184005 -14.097548 29.66131 -31.645245 18.203623 50.058666 -22.237469 -6.446298 35.848186 9.578063 5.792021 -18.008255 -2.5135813 16.669193 -43.81393 0.3966908 0.8464897 -10.615174 -33.40318 31.375853 10.529002 19.214138 -40.10492 -29.693178 -13.695857 22.015522 29.115744 -25.12905 20.355509 12.321516 47.06694 1.553756 5.5878997 -1.5027502 -3.6670017 26.64912 -7.620577 32.27161 23.405867 1.7390488 -18.924833 -14.966485 33.997063 -8.186327 -43.62633 -21.535019 17.58544 0.07288698 -26.965069 9.3537245 -6.2577233 38.175743 -27.37318 -5.451714 -9.166497 -0.951092 43.848465 -22.387436 -17.657118 29.499638 27.007479 21.020529 12.992768 10.186353 -35.533787 -12.203244 35.60194 -44.38851 40.774475 53.14841 -26.83811 27.970364 9.132121 28.412163 -66.72316 49.92451 65.26473 -5.148197 2.1783566 -4.8101487 81.00555 30.008762 -16.025532 -4.5415926 -0.81586504 23.86172 57.610245 -56.661148 -23.491491 47.728077 -17.30654 3.752595 -2.6244867 22.40727 -43.712814 15.130001 20.973946 9.670016 62.253212 38.292534 55.938477 -21.730341 -57.281418 -13.228173 -36.777798 -7.6496873 2.9151115 -15.903519 78.44298 20.465702 -47.80557 5.8708673 18.312214 31.344416 30.68491 -6.4532557 -18.915722 3.8182254 73.91157 61.59234 -27.05273 -19.053797 -15.630857 -9.631494 -41.61719 29.604065 16.580692 8.96478 -4.6520314 -0.0003783945 20.088047 9.262603 34.67277 28.794924 18.643755 -2.2905478 9.317002 18.864782 35.88946 15.044098 13.943921 -0.0982199 -5.0489106 8.123872 21.06172 38.07383 15.666304 -7.391758 16.314568 -7.0503674 7.728597 22.153116 22.746151 -5.6314807 -11.094297 -2.4573154 9.94778 18.70685 -28.508913 -14.40594 25.979847 -3.9916756 5.223545 14.591932 -18.993977 41.548275 -48.05799 -13.212444 -22.30371 37.394638 -12.386209 26.513548 11.161694 11.958784 -6.3472643 -8.924889 12.184027 -4.8952503 20.410301 7.1564918 -48.85622 -37.62333 3.5710366 4.2245684 -6.491753 -5.108251 29.798656 -11.325531 -4.138027 -11.971436 -24.484991 0.0829202 32.869152 12.365371 -15.859085 17.294687 7.5922155 6.3306565 17.564837 -23.085222 -9.350986 6.3906026 -15.833762 -26.33557 6.454149 0.34242344 9.412263 -8.634887 23.889383 8.583261 41.298954 -24.720379 9.080092 5.896005 -11.476479 9.092203 46.06974 38.329132 -15.505382 -18.973358 9.597408 12.025273 -13.894624 9.187705 10.832527 11.395711 34.568752 -17.921824 -19.788164 1.3865483 32.216106 3.132285 41.97186 -43.539387 67.93111 -21.269531 -5.162584 -71.42594 -10.297474 -15.745814 33.267384 29.157696	[8)-alpha-Neu5Pr-(2->]6 is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 6).
441922	3.7251747 9.066493 4.316949 -3.1558068 -7.9950376 -20.758188 0.13010855 -0.60537267 15.032057 15.110062 8.096581 -11.224973 -11.775317 19.77767 8.915661 -1.9955535 23.273857 -10.810621 -34.98549 11.658275 -7.970199 -26.424269 -15.688909 -6.5720816 -19.11317 4.450356 2.8929467 24.750027 1.38878 -11.601416 3.687287 2.067864 2.3568258 15.120686 29.386608 -0.4387554 -4.226078 13.965407 -4.2149224 -1.1989497 -16.360798 6.7487526 11.180291 -5.643612 -6.989265 0.4194274 1.0725913 6.330772 -1.8452727 24.809668 12.268023 -10.744051 16.322079 1.383739 17.820127 11.278318 -5.430559 15.988747 -5.7278457 -5.552251 13.4792 -15.455131 -0.7706733 22.823631 -9.862139 -6.227299 7.919468 7.4298353 3.1418998 -13.367249 -6.4754443 6.8358803 -20.150475 6.0552464 6.1955237 -8.580208 -16.429232 20.889563 3.8315117 3.229064 -11.118214 -6.37556 -5.4990582 10.911325 6.8087893 -6.829176 13.969262 -3.066641 17.335629 -5.755617 4.2787514 -3.4427433 -1.5523357 3.4405627 -1.6330105 0.89001894 10.144969 8.585296 -2.795924 -8.1515 11.95028 -9.37719 -18.127138 1.2870568 14.273825 12.366393 -8.543962 -4.1197953 0.03208533 15.165964 -16.717783 11.245784 6.0530825 -6.899438 19.54345 -16.3913 -5.847416 4.2364454 16.81651 18.154238 13.314311 7.7052917 -12.228141 -4.6087837 13.109241 -33.447865 24.148916 11.8532715 -17.401981 18.75475 1.5423629 3.4636981 -22.702164 18.376598 30.397093 8.811247 8.9298935 1.6996119 26.073122 21.443724 -18.533455 -0.36494282 5.2431784 9.187066 24.182741 -18.766672 -16.86587 20.506502 -20.467146 2.874135 2.3953686 0.60349536 -19.18005 8.975313 5.8992424 5.1860566 21.55282 16.631222 29.557137 -9.848125 -23.727886 4.1705503 -13.813022 -6.0374155 -9.380488 -0.02095633 37.786255 13.146974 -18.596718 -4.7146325 11.866368 20.358795 7.0819483 -0.008288249 -6.79335 -4.211077 13.327317 21.438347 -6.303241 1.3123028 -13.404417 5.2119308 -17.826202 0.16272505 7.2960796 -3.1929035 -2.1818058 -7.106971 5.493131 -0.16743731 12.694628 12.055713 6.770665 -1.1738507 9.521647 11.685835 9.333201 -1.5071597 3.8526742 8.085608 5.9216604 3.580599 11.106121 20.752539 8.496185 2.8118389 3.0082512 -2.251236 3.1487427 12.759257 2.8005257 -1.0326141 -15.688278 -12.994567 -1.7549064 9.893051 0.017417759 -0.6106046 7.852351 -3.9248035 2.922675 -6.4419684 -5.5590787 9.8545 -6.609899 -18.053574 -13.99947 6.3213363 8.034021 10.459614 2.2778 4.931416 5.7954273 -1.0449754 -1.5598744 4.6039834 16.135675 -2.218564 -17.612207 -18.188547 -8.936942 1.1199273 -5.4444394 0.93446785 2.1518238 3.16985 -0.62517494 -0.6588541 -7.437566 -6.1426415 4.8447657 5.5288215 -8.855128 7.679358 7.190577 15.971022 4.546782 -19.09938 -5.4556518 5.3767 -16.231804 -4.06414 -3.6164918 -0.856474 -1.3055955 -7.5448394 11.464994 3.8194695 15.162723 -4.78242 0.6126528 -2.2012637 -1.8716915 9.586589 22.870522 14.178987 -5.526452 -3.8428025 4.260863 -0.08603433 -11.753525 -4.658889 -2.1786966 -1.6556476 8.211756 -14.753483 -18.501543 -6.0243015 23.287275 10.397519 10.122726 -7.1858544 32.43132 2.8276849 -1.8555467 -28.210413 0.7134614 -2.5661635 11.547244 9.122656	Ginsenoside Rf is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid, a 20-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
5289545	-0.34392476 2.0012152 -0.5573249 -1.8077774 -2.9217696 -3.2802281 -0.097269684 -0.14459823 -1.041909 -0.35496116 1.7626467 -3.7582822 0.06554222 1.12482 -0.55446917 -0.14217302 -0.5406117 -1.0604239 -4.1132417 1.8523914 -3.1714826 -2.6031353 -0.61524934 -2.4791305 -2.373056 0.07951069 0.5101471 2.2882628 -0.8477213 -2.0637016 0.37597966 -1.4666457 -0.4605419 2.816406 2.6138432 2.6046228 -0.8543243 1.0805383 -0.97184986 2.692368 -1.0851636 0.32947433 -1.134845 -1.2947695 -2.1948943 0.26136285 0.8752839 0.79567814 -0.5165094 2.3045435 2.4358177 0.95336884 -0.31462038 1.2841353 1.614077 0.88146275 1.1921965 0.96844226 -0.02603914 -1.2978969 -0.691067 -2.9239163 1.910954 3.5126557 -1.8004423 0.9308051 2.4657807 1.626251 -0.33952516 -0.10768851 0.35925895 3.4323092 -2.8256419 -1.0652273 -1.2024106 -1.1916658 -2.4214911 0.9210159 0.41829967 2.8841114 -1.6072664 -0.55206907 -0.72195095 2.274866 1.0667012 -2.7750685 -0.2815973 1.257077 3.2310448 -0.1466852 -0.82613593 -1.584483 -0.32712656 1.5157372 -0.4527671 2.8487542 0.15359585 0.86524737 -2.088768 0.27381846 1.3022724 -0.8595904 -1.3660036 -1.378014 0.10728463 -1.2985535 -2.8627298 1.2214555 -1.1054016 0.8938877 -0.6572019 -2.846124 -1.9441283 -0.12568018 0.06530695 -0.51456267 0.30337387 2.275089 0.8669779 1.8489928 0.31578547 0.80713606 -1.5650423 -0.21642837 0.30757013 -1.8468237 3.174964 3.445296 -0.97209316 -0.31101304 2.6334796 0.26249796 -3.0172062 0.7156997 1.9809937 -0.15696858 -0.96470076 0.5622397 4.5252085 -0.3449868 -1.9128995 -0.101201266 -1.1110107 1.5932859 2.881265 -4.3135405 -1.3178418 0.61997175 -0.22011957 0.025929261 -0.69455403 -1.1031245 -3.5676646 1.4306394 1.2540697 -0.16849758 1.6571274 1.3101393 1.5655601 -0.98528117 -1.5429332 0.4885992 0.10608098 -2.2812703 -0.67536885 -0.8151709 3.488751 1.203666 -0.82186913 0.07371739 -0.9541087 2.8785295 0.7039539 0.61491007 -1.48701 -0.8537485 3.4619617 3.1729293 -2.7246783 -3.7633808 0.9822056 -0.9631348 -2.602491 1.2923092 1.5922356 0.8088135 -1.4384931 0.8666582 1.2511332 1.8723816 1.9578996 2.6267645 1.5229579 -2.168555 0.98116696 -0.5381156 1.613107 1.0107669 0.2576212 -0.5919454 -0.7959038 1.5270044 0.82847637 1.5651637 -0.17309901 -0.3740483 1.2804075 0.16626838 1.7351489 0.6021333 1.7556065 -1.0679611 -0.8609192 0.77102906 0.7906984 1.2832568 -1.6504655 0.13000071 1.8584778 -0.09552015 -1.029204 0.17643899 -1.1417748 1.0479147 -3.295531 0.057567567 -1.3711574 1.8753738 -1.9208487 2.056874 1.144091 2.4593158 -1.697855 -0.78432184 1.8397205 -0.90104544 0.40152335 -0.2870778 -1.1725006 -1.0399454 -1.2186526 1.1724101 0.87740564 0.22706741 1.2061639 -0.607134 -1.2598666 -0.43391255 -1.5603157 -0.34399503 2.165578 0.7923926 -0.8992561 1.6196576 -0.69909066 -0.35375178 1.159086 -0.16243139 0.36579883 1.6183047 0.13801116 -1.3017808 -0.87167275 0.41421598 -0.2455157 1.2255291 1.9172022 -0.15284862 1.4956967 -2.027363 0.6189884 -1.1336026 -0.7076086 1.254952 2.954709 0.7935815 0.11515884 -0.4000164 -0.70033467 -0.9331713 -1.9936601 0.58297014 0.09542675 1.6243558 2.5991735 -0.32197857 -0.8737655 0.55796087 1.6114162 0.4743588 3.0818048 -0.73942953 2.64288 -3.7496812 -1.8487401 -3.2337477 -1.8268853 -0.2141786 1.608829 0.77691036	(R)-2-hydroxy-3-methylbutyric acid is the R-enantiomer of 2-hydroxy-3-methylbutyric acid. It derives from a D-valine. It is a conjugate acid of a (R)-2-hydroxy-3-methylbutyrate. It is an enantiomer of a (S)-2-hydroxy-3-methylbutyric acid.
136582	-0.5239568 0.78247905 0.2204534 -2.2163005 -1.447645 -0.8286954 -0.93610615 0.5069371 -0.7189753 2.5668278 1.7023098 -1.524282 0.5037249 1.3223453 1.1452852 -1.4529768 0.90940005 -0.694741 -3.3832417 -1.0828271 0.23569793 -1.7012382 -1.4071882 -2.7432694 -1.0180094 -0.8323426 0.82446325 4.0919137 -0.7554306 -1.8258107 0.06261827 -0.43261534 0.0079867095 0.58609724 3.0886474 1.5238757 -0.42297378 1.7486145 0.20902458 -0.5495715 1.2527285 -0.47099638 0.0017140955 -1.8191354 -1.6253831 1.0270531 0.27660334 0.78883183 0.7330336 2.6359196 1.5134995 -1.0951337 1.8935769 1.821869 0.9592879 -0.74323976 -0.3510937 -0.5959747 -0.42994788 -2.4662757 0.80790854 -1.1361617 0.98454094 2.804419 -1.4417825 0.7840986 0.97653204 -1.2819358 0.9581511 -0.114285566 1.3755227 0.8966351 -2.7067761 0.68183774 -0.7707957 -0.013794422 -1.6173837 1.8633952 0.94845974 -1.7125716 -1.674755 -0.040941074 -1.0378907 1.1013659 1.0056452 -0.12406715 0.50270516 -0.9526654 1.9493593 -0.5233168 -0.696206 0.12254121 2.3502614 0.08972593 0.05648814 -0.24111958 1.2359337 0.35945383 0.9535137 -0.625836 1.1404718 -0.23239988 -2.0225248 -0.6385305 -1.0759262 1.2592883 -0.16755717 0.607594 1.4642129 0.89696884 -1.378625 0.19245666 -2.7649949 -1.6186947 0.037991196 -1.8603778 -0.93154687 1.8430368 1.0799383 3.3641357 1.9506767 1.1160675 2.0076373 1.0942726 0.17571679 -3.6069703 2.5452962 2.4330568 -1.3152784 2.1268215 1.4837064 -0.21787333 -3.1778123 1.9668654 2.6456122 0.047271535 -0.35190472 1.2496228 5.7360997 2.9517312 -2.753811 -0.07452886 -0.6148553 1.8957088 2.2693906 -5.6291785 -1.3264029 1.3960313 -3.7098343 1.0132623 -0.9331421 -0.38712448 -3.8309703 2.127959 1.2667743 0.06361906 1.8236372 2.9201257 4.5340586 -1.6565397 -3.971926 0.5851907 -0.9058473 -2.711433 0.61702096 0.07275788 1.3053651 2.60654 -2.2773895 1.1781381 1.7512851 3.4524617 0.30904537 0.9517127 -1.7611327 -0.83230746 3.4868207 3.538844 -1.8113836 -1.9319859 -0.5973458 -0.16930503 -2.663139 0.06988807 1.5825213 0.5446066 -1.0147406 0.081455536 0.13412224 -0.03494341 0.75849885 3.356529 0.9023043 0.060728505 0.8686576 1.0922519 2.1709247 0.3008004 0.8722764 1.6017791 0.14086722 0.15487956 1.2051657 2.1740618 -0.08065306 -0.56218606 0.49258465 -1.4899125 0.44350508 0.34967545 -1.3966314 0.85852027 -0.17986166 -2.7012348 0.7756581 -0.064251795 0.5662284 -0.04755731 1.6407329 -0.8050109 -0.27756166 2.2220073 -1.5244708 1.832946 -2.7199464 1.1702292 -1.2275269 1.216738 -0.04600644 0.52788985 0.38612467 0.63791054 -0.84743243 -1.2228075 0.61805606 0.0013796538 0.6761747 -1.068122 -2.1807148 -2.0339906 -0.23197424 0.9794278 0.4272839 -0.8671155 0.14314902 1.3369453 0.03512734 -0.012700709 -1.4916602 1.7781944 1.1292206 0.11434013 0.32310972 0.6994121 1.0492079 -1.629703 1.1471359 -1.7154118 -0.96734715 -0.5458388 -0.99275404 -2.706546 -1.6140494 -0.023788277 -0.059875637 1.9703034 1.670217 1.388493 1.6268656 -0.3171427 -1.0971471 -1.1389565 0.3297955 1.5455885 0.9741945 1.8192393 -0.111635044 0.4221766 1.4043957 -0.11824723 -3.4425638 2.5265155 -1.2853464 -0.8103546 2.1436284 -1.1227322 -0.33406267 -0.06466694 3.0824778 2.4855905 2.0468473 0.72917545 2.039786 -0.009912804 -0.25979787 -2.7606788 0.24982658 0.799958 0.8500055 1.0528529	4-methylpent-3-en-1-ol is a homoallylic alcohol that is 2-methylpent-2-ene in which a hydrogen of the methyl group at position 5 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a homoallylic alcohol and a primary alcohol.
122391299	2.1566355 9.629417 1.6365061 -9.062793 -0.6914802 -8.458132 -7.991332 3.6957517 -12.610104 7.5906444 13.900826 -8.205919 5.361614 1.5523815 2.4808686 -5.247087 4.818417 6.454631 -13.784975 3.8216808 -4.272524 -2.7403278 0.22425993 -12.595982 -4.2917924 5.308478 2.5791068 12.408283 -6.428002 -8.960193 -1.0265468 -7.3050942 -2.1612754 5.2654624 11.264399 9.577229 0.8726504 10.5606785 0.075866595 8.547703 -0.05802694 -8.828881 -0.53360283 -2.8937597 -11.935859 1.500063 2.0449188 1.619081 -4.4895644 6.477004 11.3338995 6.9501023 7.6801605 7.731182 2.7820582 -6.6208105 -1.2341994 -0.61728674 -1.1179085 -4.07932 -0.1398176 -9.467684 0.72788954 13.307773 1.7214801 4.262177 1.6284848 -0.70004284 4.515734 -7.4694414 3.2665489 0.55261344 -6.469165 2.6777637 -2.68875 2.8676748 -3.97759 8.989969 4.736947 5.552738 -5.2680655 -1.3034567 2.9306378 11.517824 2.017434 -2.12006 -0.26202208 -0.25342247 13.22105 -7.9730544 2.6131492 1.1003472 7.396511 -0.794538 -1.7025236 -0.75095683 -0.8132199 0.637201 -2.4639883 4.2661023 3.0924888 2.0786269 -7.6477175 -3.5526433 -6.069493 5.263164 -0.58690166 -0.8239374 5.0997314 8.572465 -6.4562244 -1.6540413 -13.564577 -4.809211 0.10384416 0.042738616 -4.4426746 9.321137 6.7527847 11.501462 13.267364 0.33901343 0.57403505 0.18630137 12.90589 -20.918194 11.194007 17.411448 -3.5538385 9.917518 14.433438 -6.492382 -7.7979326 5.196513 10.475988 -3.6741436 0.926047 -3.0004177 13.639414 4.231793 -3.7374473 0.3341611 3.7658842 7.514976 14.465142 -19.229351 -4.0642548 10.146544 -11.076183 0.30930564 3.776062 -5.2396016 -14.269975 3.5834992 -3.8293014 1.7697608 3.012847 8.27416 15.6988 -6.636743 -13.433658 5.1812096 -3.8129678 -7.7565565 11.125445 -1.3991548 8.600184 11.657626 -5.638544 4.359631 -0.22221516 7.1291337 2.0365615 3.7710822 0.7912422 -0.69886327 16.389711 4.456497 -13.544774 -9.787809 5.8879013 1.8186567 -7.486634 1.7218914 10.60854 4.7158394 -7.049655 0.06503366 3.7923338 8.024872 6.144512 11.078797 1.0191714 -4.97696 -0.18596129 4.3506813 6.91844 5.958531 5.9415665 1.5662818 -2.3805523 -3.1310382 2.9016807 1.8351521 2.7524784 -5.8902035 2.8821685 -3.9587922 5.7684517 0.3286357 -4.0553665 5.3421288 8.055764 -8.782741 6.551256 -2.5620494 -4.0884013 -5.9325843 7.1213346 -5.5586944 -3.0723264 7.434297 -9.470959 3.2949827 -20.666924 6.115907 -5.335088 -1.5074624 -6.523312 5.1700096 5.1107917 5.157229 -2.6844482 -6.4425225 2.0044253 1.0640197 9.200259 -2.470296 -7.189665 -4.4472823 -1.7373323 -2.90685 0.7198354 -2.101258 -0.036065474 1.8052964 -0.6878902 -0.89877605 -7.5395 13.891221 10.501493 4.769431 -0.14980055 2.0388062 1.2342658 -5.5221057 13.187629 -5.011018 -7.6688914 -8.209234 3.965196 -7.061615 -6.4973664 -2.7432182 0.5868856 0.8979115 5.8716207 -3.110241 10.16295 -1.7821817 -4.908309 -2.7415514 1.335563 6.9924884 3.4386601 9.602163 -0.6947057 3.9819944 6.2713175 -5.378222 -10.731474 2.9088795 -5.3961096 5.2171464 10.519516 7.1595845 4.329078 -4.629638 9.163974 6.7808824 8.819803 1.3785332 7.8539686 -2.472977 4.3519363 -3.6395364 4.215547 1.0204302 1.9989675 3.8360548	N-arachidonoyl-L-phenylalanine is an N-acyl-L-phenylalanine resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-phenylalanine. It is a N-acyl-L-phenylalanine and a fatty amide. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-L-phenylalaninate.
4343850	6.4499636 10.064934 4.835036 -12.036994 3.4085698 -10.487295 -5.2636824 11.653582 -7.3351088 6.0485244 11.892667 -13.241479 1.6953487 -6.2065206 -3.7678938 -8.450209 -2.3940418 10.14962 -15.983443 -0.9564302 -11.049005 -6.414792 -0.347156 -20.756989 -5.9289536 11.8540325 -0.19179375 13.661716 -11.250596 -10.007186 0.8018996 -8.963011 -2.5589616 9.594919 12.156715 9.513473 -7.8812966 24.192387 -3.3200583 11.829363 -6.8078756 -13.57749 -1.910714 -6.9092684 -17.65914 0.11082163 -2.9076056 5.532685 -2.408994 9.533022 15.424471 5.5552435 10.372219 9.843973 10.370086 -12.801758 3.0574632 -4.144719 -2.2180758 -5.3303084 -2.666501 -18.607521 2.1682005 21.178291 10.613438 2.0835466 0.022272646 -3.079495 8.766649 -2.54886 -1.0357502 -1.4545795 -9.951765 10.497781 -4.3605027 0.49828908 -4.790706 10.014339 2.4543056 3.3418956 -11.098214 -4.955786 -0.607933 9.741163 3.3843405 -0.16387774 8.766878 8.173045 21.000679 -10.190031 4.1997123 10.8505125 9.52279 -2.3987815 -0.71139896 -0.9942498 7.497137 -1.8345524 11.46596 12.095462 10.958162 8.616206 -8.8303175 -1.6612467 -17.969206 6.807473 3.9284365 -0.35815877 6.4752197 17.081333 -8.47374 7.700354 -13.383149 -1.7009305 4.5082107 1.3188378 -3.278146 4.136249 11.394539 13.842939 21.228783 5.0444293 -15.448277 -1.7979398 7.4361415 -25.666246 14.307344 19.65138 4.7679167 12.422449 19.541977 -10.891463 -8.120302 9.234857 13.806683 -2.7526727 9.892429 5.7051177 23.420671 0.58075476 -10.833405 1.2552887 -1.4235988 8.338546 20.405083 -26.373192 -7.0495453 20.812832 -13.838751 3.3891308 7.3768907 1.7873971 -12.709431 2.455556 -8.686675 7.481481 12.006809 19.894785 26.146626 -1.7568039 -18.090899 4.197494 -11.785691 -13.263655 12.902833 -0.2982666 12.223263 15.61559 -11.776075 12.8658695 9.916936 16.287294 -2.270675 1.1215605 -5.046664 -2.6429567 24.880186 9.459916 -17.604267 -22.258041 1.9717623 2.9864519 -8.830823 2.0310268 11.042959 7.196193 -2.6855104 2.056889 9.501682 14.762153 3.809813 24.065468 -3.5633028 -0.45891297 -3.12349 0.49536395 3.4334092 11.85921 5.846427 2.588659 -15.616628 -2.9502494 7.4090247 8.914772 3.9570048 -10.917821 2.1376777 2.2730443 1.5836153 4.815093 -8.55978 -3.0054605 8.326086 -15.075832 -1.1171432 -1.1899585 -11.40569 -2.3314428 18.597826 -4.284266 -6.980527 9.044249 -10.527332 9.222217 -30.963425 2.1880097 -7.9404035 0.9379046 -12.031197 11.054556 0.86432815 5.869973 -10.10975 -9.453606 2.2645764 1.5309005 22.293713 -0.8626163 -7.3275933 1.8315618 0.073324054 -4.2719035 6.037745 -5.8901196 7.6251197 4.843415 4.636613 -3.1313467 -4.9163637 12.123594 10.163973 -2.4261832 -2.2252803 0.8288863 2.8003628 -3.8349757 9.4946165 -14.470282 -10.694925 -7.0325985 4.068566 -9.438511 0.9629864 -8.462397 11.990966 -1.7461255 -1.1454256 -11.09324 12.851049 -6.6981807 -8.576384 -5.083597 5.750314 2.9757924 4.2551365 20.450893 -6.8274307 -11.891653 12.357171 -5.367929 -6.2369404 -4.217897 -7.586743 -4.5723343 15.210514 5.973589 4.3900714 -4.704069 9.908407 7.9875712 16.669167 5.090645 11.214904 -1.5680397 7.8311343 -12.887449 7.416308 -0.0023058802 8.011532 10.805266	Dihexadecanoyl phosphatidate(2-) is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of dihexadecanoylphosphatidic acid; major species at pH 7.3.
443589	2.8460932 6.520181 -5.643112 -1.4652305 -4.718992 -3.9178317 -2.807192 -0.20638353 -4.7694755 4.913808 2.84639 -2.662745 2.2741866 6.434479 1.5929956 -1.7403474 6.8880796 3.0682287 -7.941996 6.2022014 -2.644362 -5.9183984 -1.2785375 -4.0715847 -5.7345524 0.92406476 -0.88214654 3.5259032 -1.5044274 -5.481574 0.198671 2.8321228 3.189447 11.444299 6.1891255 2.6197977 -0.9315047 -0.02462816 -3.450828 -0.94755524 -4.0143604 3.9872546 4.9749646 -1.7245767 -3.3253179 0.3017516 7.6475277 -2.8322778 -2.499188 0.3555037 4.577536 -0.8892661 4.817537 2.0759282 -1.3334053 7.7280273 0.7477589 0.4212775 -3.275502 -2.229307 3.8717806 -4.918368 0.8450714 10.848933 -6.251334 -1.6723497 1.9817421 5.3502455 -4.332666 -1.186841 -2.4573073 9.42735 -10.224826 -5.989781 0.76858056 -5.850346 -8.639624 6.138144 8.346042 8.160158 0.8903754 -4.007387 1.6278265 8.291227 1.3656249 -1.3929543 4.5231614 -0.27268112 11.44287 -3.9694757 -4.261004 -7.2545967 -3.7347007 4.548476 -2.919198 8.8287115 0.38821936 -0.23209113 -4.7353325 -0.52005935 5.1555405 -12.928749 -5.078293 -4.430973 9.540379 -0.1858748 -4.7799478 -2.1185706 -2.3510647 8.095875 -3.0513422 -3.9841423 -7.3432817 -6.0750585 7.0730686 -4.9223185 3.8033006 0.2626481 0.58265626 8.150132 2.2536795 -3.2247033 -6.0823393 -0.5094137 10.271853 -11.5983715 12.000099 4.97903 -0.16719522 7.845695 2.8999918 -0.6896019 -12.285246 3.2231514 13.468206 0.7867933 0.07163516 -2.142313 6.0226574 6.6732783 -7.0495615 0.27042025 0.81084657 5.011917 10.819629 -7.974471 -7.6447153 8.066522 -8.638758 3.7453861 3.451014 -3.127683 -10.659405 3.2736616 -1.7035458 -4.067177 6.934574 3.1180515 3.750642 -12.770432 -0.9461796 -0.36737388 -10.670422 0.4387439 -1.994911 -2.9183621 16.590485 7.0905385 -0.43318734 -4.9349403 -2.6176374 2.5768945 8.004097 -0.78389287 1.9573219 -4.3139963 6.727869 8.137217 -5.648815 3.1191278 4.1189694 -3.4658937 -7.4079385 -2.300066 5.751276 -2.7884607 -5.107119 4.555399 0.16131178 -1.5930413 14.687608 2.8755765 3.103842 -5.2666135 -0.74084675 -0.20573741 6.311141 -0.91226083 0.12097445 -1.3136185 5.0782576 -6.38347 5.0159073 4.991695 -0.60519916 2.5557027 1.4625676 -3.714944 3.7903092 2.8588724 6.93806 7.99975 3.6839864 3.564217 10.590078 6.5976057 -2.5543613 0.8462178 -0.7801318 0.252371 8.25482 -11.111532 -2.5499763 -3.9101956 -11.538114 -5.127383 2.9724896 -1.7579315 -0.5106675 -1.2332854 2.6109781 7.114846 2.8537986 -3.0268102 1.3672879 2.0674145 -1.9493804 2.1159484 -0.12870935 -5.53707 3.6533608 -6.4917364 -4.8912773 0.93294203 -2.1207924 -3.4474306 2.7923272 0.92689836 -3.9899054 1.0297667 6.738686 8.738815 -0.2799108 2.7513216 -2.7650278 4.728074 7.140483 -6.2631598 2.1530762 -6.6516485 -5.0821276 -3.2724888 -10.579761 1.7392588 -6.432884 -4.794822 2.7501392 2.785244 8.037498 3.8036165 -0.6062535 1.7822392 0.31773433 9.492068 9.48146 -5.811338 0.8886659 4.069686 -5.381352 -4.247447 -6.967889 -6.046169 -3.9749873 5.9127836 4.378138 -5.7991285 -1.1604428 2.299855 6.685042 0.9649629 7.7128243 -6.046997 11.142593 -1.9360418 -1.4058278 -13.5546665 1.26938 2.7763314 5.654402 2.4444432	Yersiniabactin is a member of the class of thiazolidines that is (4S)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid which is substituted at position 2 by a (1S)-1-hydroxy-1-{(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl group. A siderophore found in the gram-negative bacterium species, Yersinia enterocolitica and Yersinia pestis. It has a role as a siderophore and a bacterial metabolite. It is a member of phenols, a member of thiazolidines, a monocarboxylic acid and a secondary alcohol. It is a conjugate acid of a yersiniabactin(1-).
86290116	0.008201838 21.021826 12.490552 -15.68814 7.236454 -42.050964 -2.0240388 11.226349 9.6691065 13.454317 9.674581 -23.221752 -11.740077 1.2952453 4.809716 -14.00405 5.7365203 -2.835987 -57.02454 18.16306 -20.347937 -31.538565 -18.41753 -35.794823 -19.949118 20.124735 6.4534717 26.164268 -10.492913 -22.161903 4.155583 -13.388481 2.8791525 27.149405 40.414654 11.754562 -19.044563 46.437267 0.9991782 16.06749 -24.869379 -11.3331585 -3.460629 -1.6982667 -26.219652 -1.7362213 -5.8936605 17.851992 -4.5057406 48.32067 27.241756 2.6357207 27.284254 12.892828 36.098446 -14.076822 -0.9418092 12.058769 -4.481061 -9.071102 1.2034644 -33.45084 3.760901 33.513935 1.0013905 1.4388428 5.5338683 3.3484716 5.1302614 -14.364933 0.43219435 5.609239 -25.725388 20.276743 -4.9861674 -9.639225 -30.749002 29.227074 -1.3309197 7.4708285 -30.145035 -16.277056 -8.692527 17.431398 14.535489 -3.7749445 21.091421 12.952124 36.214474 -18.438885 2.8702235 13.262806 10.769046 5.924568 -1.4844728 -12.590288 19.442242 1.8140788 10.977168 9.147734 26.379917 9.995003 -31.387455 -1.8524798 -3.890587 16.38154 3.217203 3.5389333 8.414479 28.675694 -20.742327 19.872229 -10.00953 -5.650595 25.701466 -16.005182 -10.805346 15.11774 27.912998 30.753546 37.32061 11.95132 -33.594223 -8.760245 18.012138 -61.73601 42.50594 32.998016 -16.200216 27.585129 23.61243 -6.9852304 -26.999144 37.65374 49.274506 3.5000753 16.305239 2.0161757 51.878384 22.900461 -26.554441 2.725333 6.2815423 17.597586 59.55003 -42.531685 -22.479773 49.220867 -37.392372 8.103367 23.140297 7.4324126 -26.365202 11.922268 -12.467894 17.975645 42.414104 37.898357 61.951275 -10.772668 -52.41085 5.039049 -26.307861 -16.910479 25.392363 -4.304259 60.14212 32.317207 -28.329239 15.064458 21.099123 33.82321 10.329864 -2.6209135 -9.548697 -1.3998114 49.986633 30.872515 -31.023191 -29.748014 -13.09562 5.9057894 -25.995464 4.297515 16.710215 5.067146 0.36967674 -11.827357 15.429316 15.379987 17.096046 34.884624 -1.5483714 9.205639 -1.8881993 13.447484 4.8630414 16.712496 14.475969 6.0444713 -15.785243 -6.560344 16.41073 31.659098 10.629648 -17.981525 -2.0593476 2.7267385 -1.4129131 16.5378 -6.2665176 -6.8860126 -1.5883496 -25.359419 -7.1120214 14.537714 -20.687008 -2.933767 26.526554 -15.333262 -9.809178 12.126406 -13.083722 25.528118 -43.875446 -10.57047 -25.282501 6.53357 -5.974039 21.248117 1.5257466 9.18203 -8.780764 -10.279236 -1.7654183 6.1588793 43.19345 0.05422463 -31.155504 -7.1319733 -4.455555 -8.3416395 6.2566996 -10.235136 20.6306 8.68022 9.62194 -18.630394 -12.483601 11.57089 19.135757 3.3347025 -12.146632 10.753722 12.652652 8.715406 13.972019 -40.899605 -23.86638 -3.6548653 -7.383795 -23.915258 2.9607906 -11.616174 17.206326 -8.804891 14.052377 -2.4604409 32.4381 -10.78736 -9.97144 -5.4671288 8.759495 8.89896 30.069292 44.832756 -11.665173 -22.020548 25.87066 1.8226675 -8.787813 -8.506227 -3.5562246 -5.065366 34.196877 -5.145248 -5.0485096 -9.714683 32.936874 14.838759 28.04247 -3.9677598 41.16107 -2.181558 17.32348 -39.54091 8.124307 -7.0125976 23.608896 17.468552	1,2-di-O-stearoyl-3-S-{2-[(2-{beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-1-O-yl}ethyl)amino]-2-oxoethyl}monothioglycerol is a monothioglycerolipid in which the parent monothioglycerol is esterified on O-1 and O-2 by stearoyl groups and on S-3 by a 2-[(2-{beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-1-O-yl}ethyl)amino]-2-oxoethyl group It is a glycerolipid, an amino tetrasaccharide, a monothioglycerolipid, a carboxylic ester and an organosulfur compound.
71768125	-0.60797477 6.308575 0.02202478 -5.5296955 0.9174196 -8.898838 -6.401917 4.385942 -9.848789 5.240633 6.336126 -5.384795 1.9831674 0.17164126 2.1538708 -5.165485 -0.42262927 0.707705 -7.077258 3.8156443 -8.149654 -2.372031 -0.42175624 -8.449548 0.31629696 1.1703403 0.24645036 5.3135715 -1.4251609 -8.93883 -3.2779384 -4.0287657 -0.9494413 3.4326286 0.9818633 5.1322994 1.8249099 6.034198 -0.1280478 5.5912805 -5.0113835 -0.44498068 3.034615 -2.491649 -5.572688 -0.6960922 5.2804127 -2.5968065 -3.300092 3.1735873 9.609699 1.6847898 3.868359 3.5184398 -0.51897055 -2.528011 0.4355456 -4.9277678 -6.0554705 1.0634422 -0.15983132 -1.2574835 1.511842 3.9249692 -1.1299117 5.8437247 -0.34385568 -1.9552869 -0.6985965 1.3876774 -0.19496533 3.9009693 -5.6207747 1.740154 -4.1054544 -0.92681515 -2.6580453 3.210156 3.018476 5.763863 -0.09036103 -3.2834535 0.2810808 2.23347 -1.0608238 -3.6463022 2.721815 0.04570076 6.5302677 1.0554631 0.6386089 -3.8881001 -1.3739141 2.6992204 -0.52085924 2.716277 -1.4397514 -1.2766691 -5.529511 0.17902982 -2.3244212 -1.2288082 -4.4502172 -3.3427992 -0.9427666 0.74564934 -0.57151425 -4.4665236 0.56049556 3.4706912 -4.1775007 -5.477129 -7.55288 -2.4398718 4.3362503 -2.9408875 4.6691513 4.4060974 0.727427 6.0753 3.9150145 -1.5730697 -4.68326 -2.2392478 7.808271 -8.226021 6.0207577 8.527043 2.3041637 0.5804844 10.27483 -1.0399985 -8.764564 4.2566013 4.922928 2.7741694 -2.756249 -6.533661 3.7988281 0.7948876 -3.246712 0.32337564 0.42536685 4.7309885 11.307439 -7.778228 0.2505088 1.7518781 -4.087128 2.1348372 8.167194 -6.7549453 -11.601942 2.0987635 -1.0049131 -2.389124 3.9581985 -1.004135 3.6150622 -6.4281173 -4.182774 -0.06971277 -4.9813027 -4.310962 4.3712215 -3.687966 10.916586 5.6491246 -5.3105016 -0.65702677 -0.52800626 0.2982375 4.873841 2.3166919 4.3509746 -5.732359 7.9185705 2.697404 -10.080235 -6.535715 10.36576 0.9639596 -6.6898947 1.5950613 4.545031 1.689519 -8.923929 4.697534 -1.1913061 2.5542123 8.245419 2.1734028 -0.9296412 -3.3855667 -5.7176695 -2.8420267 5.455164 2.8807561 -0.36375764 -0.37488544 -1.7823837 -9.839339 2.1579194 4.2939243 0.7444404 -0.82194495 3.4339764 -0.20085132 5.985323 4.6716743 -1.893743 6.325757 3.3770397 0.7723871 6.349641 0.57465225 -6.2817607 0.6010193 1.2855062 -3.13447 1.3142642 -4.670264 -7.315379 -1.2932231 -11.199328 1.728975 4.6682873 -0.5621482 -2.0765462 -0.24126858 1.8342882 8.328248 -0.7488374 -2.6288161 0.19601756 0.74699223 -0.6895084 -1.4155471 0.37006918 -0.5338628 0.7392286 -2.4608629 -2.2941723 -0.9652046 -1.0294482 -3.4149363 3.007668 -0.39121377 -7.393762 3.6360564 4.4002166 6.031086 3.4004292 0.6945553 -4.1826816 -0.85742617 5.7606645 -3.5099494 0.17194417 -5.3149905 0.62004936 -2.6812496 -3.896628 0.90806085 -3.3104534 0.31300908 -2.038591 0.74065423 4.0075436 3.5199547 0.5047808 -2.4201493 4.417189 7.925725 9.713446 -3.9570458 1.8495953 3.6120956 1.0507181 -2.4232376 -8.216613 -6.6348944 -4.287766 5.6006045 5.1138716 0.5635896 6.9966726 -2.9977617 4.0949993 -0.41395572 6.4277897 2.65124 5.7490606 -4.2911234 1.6470773 -5.701518 1.3742527 1.3889157 3.1919956 4.231063	Bumadizone(1-) is a monocarboxylic acid anion that is the conjugate base of bumadizone, obtained by deprotonation of the carboxy group. It is a conjugate base of a bumadizone.
42574	-2.7602446 4.757825 -3.6661305 -8.336248 0.88890445 -7.656788 -9.089571 3.7331414 -3.3862126 -1.3348404 9.234986 -9.081199 1.4804356 8.843991 4.672803 -1.7739638 5.2003736 0.61018926 -17.459972 8.913757 -6.891934 -7.471547 -0.59845054 -9.465286 2.626693 0.06095425 -0.72648287 9.553961 -1.0149494 -6.8797007 0.10847123 -4.3102846 6.717475 6.4984937 0.0917096 7.8622437 3.971631 3.7210722 1.7979122 -0.6657756 -5.4000306 -1.1979057 0.51427233 -9.105545 0.7603182 -1.8222156 11.842139 -8.020885 -2.3394656 7.084092 10.802582 2.5457642 5.3871074 7.0938993 -1.9704715 2.168583 -3.4494336 -4.075695 -5.7504225 -1.2884221 -2.3773754 -0.40665424 0.058184884 2.7628396 -3.0632129 5.001171 2.866446 2.7186918 -3.7535152 6.7343082 4.2647676 4.1417985 -4.252044 -2.3595612 -8.741706 -1.1359292 -4.403466 5.7752347 13.5007105 12.360879 -0.080106586 -4.0545692 -0.82364076 1.634148 0.28060848 -4.0050993 0.54745454 -0.20647119 12.049572 0.30422124 -3.9437525 -9.033779 -3.1744857 4.1139345 2.1869469 4.6860857 1.6947659 1.4438125 -10.762939 3.319146 4.2134547 -6.030462 -9.5948515 -4.1701365 2.6170592 -0.08127396 -0.68983006 -3.3393612 0.88431716 2.513872 -4.5492887 -6.2467976 -4.1919656 -1.730909 6.2146134 -4.671543 5.189937 3.935015 -0.16365038 8.00112 4.378227 -7.174429 -6.138494 -2.6059313 8.943221 -6.3972588 8.223897 6.179845 -2.4429715 0.43901238 7.775027 -1.1090211 -14.394967 6.5057583 11.339847 5.7557716 -4.026813 -7.7833123 6.077694 6.964398 -2.3082256 -2.1675014 -0.9564428 1.8247597 12.401682 -14.815684 -4.5873175 4.8147497 -9.40681 0.3715679 8.866931 -5.542859 -13.693545 3.081808 0.09580149 0.1208874 8.368703 0.010461614 -6.371681 -7.4344563 -0.15913174 -2.0500956 -6.369156 -2.8179293 7.38572 -8.9687 16.047615 6.7120857 -3.442053 -5.3588142 -4.114378 -0.79774 11.832452 -5.816441 4.967524 -5.6322737 7.690523 -2.2009697 -8.898132 0.17990363 9.439534 -0.003896609 -5.006652 -2.0189078 5.788113 0.82499593 -10.684327 7.5560255 -1.4302 1.3971344 10.788389 -1.3257729 -2.1516426 -2.8380513 -8.975636 -5.4084287 2.5226805 -3.0962713 -0.028375052 -3.5222077 2.8089664 -13.595169 4.687709 2.0879345 -1.4139 -0.6817705 -2.1572168 -2.1803617 6.7995434 2.0863304 -4.349842 12.658409 3.331099 5.341582 8.210936 0.83228624 -6.981242 6.822156 -1.4937462 -0.95728165 7.0552278 -8.16134 -10.5984955 -2.130552 -8.456663 1.7691032 9.763953 -7.6689205 3.1427631 -4.225432 4.518058 15.916194 1.3543786 -3.298954 -2.9185498 1.4894857 -2.9914966 2.052502 -0.5429611 1.9356122 3.2215147 -8.838881 -4.465232 1.3753783 0.52390414 -2.5900257 7.1979537 0.8686068 -9.348888 3.2098393 1.2207373 10.129518 10.049116 -0.90918475 -10.067218 -2.5329928 6.463348 -5.9313273 7.292378 -8.163637 -2.3875208 -3.4640486 -2.6413257 3.821818 -8.300712 -1.1142999 1.9491041 3.1807873 3.6672454 3.3507166 6.488566 -4.1921835 1.3453969 14.472944 16.145115 -10.007635 4.574007 9.959921 -1.0352191 0.07368417 -13.604002 -10.304638 -10.314381 9.048971 7.1414304 -1.8601487 4.6468368 -0.5301729 5.5830555 -1.8772453 4.759173 2.053261 7.55016 -7.9573226 3.4816093 -6.594278 2.4026892 4.613183 3.449735 4.7403417	N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide is an aromatic amide resulting from the formal condensation of the carboxy group of 3,5-diiodosalicylic acid with the amino group of aniline substituted at positions 2, 4, and 5 by methyl, (4-chlorophenyl)(cyano)methyl, and methyl groups respectively. It is a nitrile, a member of phenols, an organoiodine compound, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.
178727	2.6730943 2.6315033 1.6420321 -0.44455248 -0.53783274 -2.291582 0.39483917 2.6076527 1.0540717 2.0349505 3.4087873 -1.3283877 -1.2873054 0.5701716 -0.11026247 -2.273477 -0.6357468 0.0065634586 -1.7478657 1.166621 -3.5360794 -2.3306959 -2.5928373 -0.069711104 -2.1416123 0.53764224 -0.71813524 0.23196329 -1.5800774 -1.30878 -1.757254 -1.1394324 0.60331583 0.6437145 1.9709934 1.1910012 0.6398438 1.257809 -0.90349257 1.5596349 -2.3892639 -0.47010133 -0.80606437 -1.1613836 -0.6244811 2.7892969 2.3036368 -1.5246909 -2.2708745 -2.358321 4.2466836 -1.600714 2.4538603 1.1502599 2.7404056 -0.46325862 0.12658572 -1.2743878 -2.6659386 -0.49855047 2.2320313 -1.2040926 -0.13802946 -0.3183302 1.097481 0.8173498 1.3230463 0.8308449 0.52383816 -1.4624485 0.77999544 0.25009114 -3.031013 -0.45731646 -0.521163 -0.8736454 -2.1357975 -0.699455 1.0280347 0.024794415 0.005418882 -2.6596384 -1.6913028 -1.71865 -0.6416628 -0.37585378 2.3720453 2.6914458 0.8299811 1.0819488 -0.5055655 0.29232794 -0.019428913 -0.87996507 -2.6677914 1.4691603 3.959915 -0.30077708 1.1782862 0.38398302 2.1330073 0.90781677 -1.8091775 -0.56386113 -2.2326396 -1.5878892 0.010473089 -0.57381386 2.6311343 1.4787238 -3.242159 -0.70374805 0.38888603 0.8420088 2.994659 2.2394612 -0.50483227 -3.547275 1.3296824 0.23417988 3.9932623 -1.3699384 -4.786951 -0.088146254 0.32904655 -1.6777037 2.1884546 2.2356029 0.72578144 1.7057942 0.8178331 0.14249328 -1.3341316 0.5565026 1.6667124 0.8569266 4.024785 -0.62182796 2.3263562 0.3573557 0.5864244 0.054560874 -0.7845057 1.3966873 2.592634 -1.7433136 0.97005564 3.1960309 0.1376546 0.035941586 1.6577847 0.7049233 -3.373544 -2.3580954 0.9544029 1.3817132 1.6209348 1.725947 0.8830415 0.9373644 -0.055772025 1.9636563 -2.361879 -0.5648322 1.224527 -2.4508524 1.2103854 0.44099504 -3.0015543 0.2636952 1.8979689 2.0501335 0.58380693 -0.831421 -0.29862753 -1.0250543 2.8156283 1.6195377 4.15519 -0.5078035 -0.91880983 0.9490071 -1.4687929 -1.9942534 -1.1048782 -0.9745322 -0.2574621 0.43473566 1.6980157 0.23882104 0.75908774 3.8536482 0.60248995 0.637652 -3.2782845 -0.0029224902 1.6592942 -0.8669956 -2.305487 -0.4468649 -3.7240465 -1.7312194 2.421141 3.4317822 1.0949624 1.2214473 0.44067478 0.8422856 3.2597067 2.752142 -1.238512 -0.118079916 -0.92306894 0.5073532 -1.264874 -1.6012846 0.24970989 0.9779854 2.7843595 0.81730074 -1.2795874 -1.4674239 -1.2963264 1.5153003 -0.6038367 -2.9341555 0.98686206 -1.240653 -0.25427645 -1.0604925 -0.6121184 2.440477 0.27207547 0.72068644 0.7193451 -0.9425687 2.168167 -2.2110019 0.9867463 -0.4621836 1.78014 -0.5061699 -0.7078169 -1.5957812 2.5983806 0.2686655 0.47745913 1.8147683 0.9726433 -0.2267581 0.6085159 0.16427551 0.7924642 0.15509436 0.09268696 0.8401675 -0.15164313 -1.427154 0.58906585 0.06330623 1.1568968 0.28019264 1.2511609 -0.32064807 1.1988099 -0.6840836 -0.463638 -0.037349626 1.1393652 -0.39407292 0.8312859 1.8631482 2.9264023 -0.6304802 2.2532587 0.996146 2.2122424 -2.7176538 -0.3098542 1.1190248 1.883539 -2.3445237 -2.6730719 -0.54906934 2.1206803 -2.1096096 0.48014012 -1.3623902 -0.5046746 0.35786682 3.0721262 0.8038343 0.39103538 -1.8937345 0.5292441 -0.6987091 -2.142212 2.1693048 1.8921716 0.6110912	Ammonium magnesium phosphate is an inorganic phosphate that is the ammonium magnesium salt of phosphoric acid. It has a role as a fertilizer. It is an inorganic phosphate, an ammonium salt and a magnesium salt. It contains a phosphate(3-).
45266591	10.436054 23.46297 7.666706 -11.126427 5.8045125 -25.398792 -8.05382 16.695269 -0.9540933 17.783424 24.295677 -16.57314 1.4422517 7.8271046 6.49241 -13.071024 8.002606 3.8337052 -36.49724 11.907077 -21.045725 -18.032019 -17.21981 -21.836699 -19.357761 11.350128 5.063099 23.75606 -11.387983 -18.459206 -1.1229715 -6.1458697 -0.12373382 17.660778 26.75945 12.484486 3.351891 24.861773 -0.67026615 8.822016 -11.856304 -7.7201643 -4.8176975 -9.144038 -22.305939 3.4887478 7.9388185 0.8031489 -5.839447 9.503521 27.235214 2.5655243 18.608469 14.141703 19.700394 -10.025262 2.123729 -2.0038228 -8.667339 -14.4339485 6.029357 -17.961845 7.725339 20.82871 0.348674 0.017846897 8.395329 0.62404746 8.475543 -4.805621 2.9639559 5.2346888 -21.575926 8.360716 -2.7455776 4.754063 -19.440119 12.479268 8.930647 6.725698 -10.970404 -10.032859 0.4687314 14.255736 3.5793884 -2.5051212 11.857043 8.36225 22.362488 -14.139549 -2.382608 2.221707 12.037134 0.506644 -9.190814 -0.44534528 14.581583 -0.9419386 7.7728457 6.839153 12.161749 9.939536 -13.668562 -1.7235616 -8.691102 1.2197437 1.1948369 -1.7439001 11.508567 26.09125 -21.242277 -2.9543009 -18.95142 -5.473598 14.189534 2.0166733 -7.737894 4.505936 18.386297 18.672237 28.740747 -2.4827487 -21.857548 0.043864958 17.416452 -35.542027 33.069023 24.195927 -4.533373 27.358847 19.579128 -6.137787 -19.259678 19.353083 28.882631 -1.1774637 10.713128 -0.22468798 32.89458 17.424963 -2.885016 -5.773102 6.0310683 18.957708 31.664059 -31.885862 -6.8325005 32.376537 -27.190908 1.9347504 13.7899885 0.3410904 -28.379679 2.899418 -7.356417 5.955332 17.233406 25.57602 31.381947 -12.212501 -20.28122 6.70673 -21.097963 -14.2711115 15.858949 -10.742086 26.66674 18.568209 -20.44901 3.4402063 7.7721105 16.794899 9.84004 -4.771969 1.182333 -5.372136 30.540329 11.1230135 -4.344302 -10.024151 1.8850027 1.6860445 -9.231873 -3.1986327 16.426424 2.275215 -5.1752195 -4.0288105 6.6018767 4.647138 14.569245 20.362371 1.9820276 -4.0010715 -5.8678555 7.872635 6.0177507 -0.15828772 1.1855948 0.37058598 -9.784617 -9.613496 12.540117 16.853304 4.984823 -0.04248129 3.1387682 -5.752665 14.639239 11.299802 -1.2294255 4.5247803 5.0746284 -3.572516 1.5375153 7.510938 -3.7701883 2.554595 17.321495 -3.2998126 -5.244452 -1.3504887 -13.0123205 9.421713 -27.55501 -6.91877 -8.994659 -2.088649 -2.4242938 1.75813 1.44346 13.782348 -6.410783 -10.250009 3.561978 2.0433652 25.39422 -6.791638 -6.533285 -7.9012976 5.7080426 -1.3577678 0.31532383 -8.647292 12.430513 2.6750839 2.479299 -5.828795 -6.0707283 8.131561 19.26519 7.8722568 5.2586613 1.191503 0.5859966 4.3004627 11.33208 -21.217396 -11.014215 -8.478862 2.349081 -11.064962 -5.3412194 -6.3342915 9.218921 -2.65379 9.266999 0.3447077 15.760624 -7.8230195 -3.9567413 4.4664583 14.081446 1.059303 19.86683 13.886447 -1.2741004 -12.135403 6.5219793 -0.15896718 -2.2089982 -3.2081127 -11.965753 1.1618834 18.669716 -2.505188 0.70936 -11.26102 12.288091 1.0306883 19.955093 2.3859158 17.643257 -6.559342 7.6784945 -17.131617 -0.69453996 9.96982 6.196889 8.874756	Gamma-linolenoyl-CoA(4-) is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of gamma-linolenoyl-CoA. It has a role as a human metabolite. It is a gamma-linolenoyl bioconjugate and an octadecatrienoyl-CoA(4-). It is a conjugate base of a gamma-linolenoyl-CoA.
16871	-2.6988478 4.1045694 -2.698917 -1.0031532 -1.5280181 -3.909817 -5.0054417 0.73107433 -1.0223045 1.4841257 3.4979143 -4.2145605 0.97568953 7.7972665 3.0387764 -1.6393124 2.1702108 1.8869483 -6.667718 2.901103 -1.809531 -2.2195933 -0.3723605 -2.4158275 -0.47979897 -1.2768424 -2.0717912 5.355031 -1.1998934 -3.5794923 -1.1186857 -0.8215538 1.4504492 2.3822942 0.85297835 4.084078 -0.07090868 0.48568743 0.4330819 -0.32462302 0.19689128 1.4841647 1.4314566 -4.0877852 -0.195295 -3.5722113 3.8691828 -3.0327497 -0.11886577 1.510623 4.9368367 -1.102453 1.6851895 2.980318 -2.2073846 0.15572675 -1.7854924 -4.183694 -2.6064591 -0.6923052 -1.469317 0.44198573 -2.994816 0.72621346 -1.1706815 0.76330805 0.2879309 2.48639 -1.7232401 3.3499835 0.9570942 1.5276569 -0.7797781 0.43862545 -0.23247679 -2.233554 -3.7934675 6.1681333 4.5377207 6.455833 0.1881551 -2.5211005 1.4542756 1.2959765 -0.7878585 -0.72634643 0.78489983 -3.4837565 6.311512 -2.516097 -1.4613328 -3.1652906 0.3204161 0.29091635 -0.1401817 1.9225533 0.9481091 0.07997988 -2.536839 -0.73384655 -3.1663053 -3.5156386 -4.450463 -2.1764076 3.8228033 0.7012856 0.75495815 -4.3337164 0.4252683 1.0161781 -2.6062996 -3.488072 -3.3827472 -1.7886412 4.0025806 -0.6174318 1.18001 -0.6564646 1.5664762 2.3211722 1.8397037 -0.87334216 -3.5082111 -0.6600601 5.3551636 -4.3866014 4.028087 2.4529157 -0.5533586 1.1356913 3.6661363 0.6134103 -4.116295 -0.28020868 5.52496 3.1192942 -0.70827645 -1.5735617 0.5345597 5.5358434 -2.2640016 -0.040337607 -2.6976774 2.1999483 5.271886 -3.1108267 -2.1286623 -0.4766506 -2.875858 0.42069203 5.937725 -3.619544 -9.31653 2.1325414 -0.6174228 -0.06979424 3.1007466 -0.10905408 -0.46293974 -5.000394 -0.2439413 1.7148426 -2.8720307 -1.0676687 4.1226125 -2.0566165 5.879178 2.350965 -2.7563767 -2.7963238 0.27890533 -0.35997248 2.9840207 -1.3456737 1.7800225 -2.9566627 2.6415732 0.3432933 -2.5431032 1.532028 3.6940799 -0.15610543 -4.82541 -2.6441526 1.3950732 -0.99490094 -6.1067004 4.556938 -0.9059025 -0.63487357 2.4768414 -0.34690726 1.4116471 -1.6313257 -3.7337077 -2.0302098 3.2195253 -1.8158338 -0.49989694 -0.2531417 0.371391 -6.340824 0.7050283 2.264383 0.97817594 2.6396534 0.24239546 -3.205111 4.108032 1.008975 -0.17890039 6.3686576 1.8782624 1.3941172 2.8037195 -0.2456469 -1.5781574 2.434254 -0.36129522 -1.6922288 1.8999012 -5.6941423 -1.796033 -0.8665373 -4.2288995 -0.7617635 5.743362 -1.7090181 1.3238281 -4.4204135 1.6084619 5.880367 2.9184368 -3.3565004 -0.04332331 -0.010162057 -1.4870819 -0.89613616 1.1069405 -2.1231983 -2.2267175 -4.261571 -3.9281926 0.09837723 -0.5799406 -3.4542353 3.6195326 -0.9616585 -2.6932292 -0.24952671 1.7710167 2.9298103 2.3296614 -1.6831734 -1.2655257 -0.8271836 2.316979 -1.9012778 1.2091413 -3.5675516 -1.2285709 -3.3668761 -4.532016 3.1234393 -2.9168458 -0.96059096 0.3945334 1.2993064 -0.64578 2.4137027 1.6039408 -0.9044718 0.31612307 6.2070384 5.762479 -1.4888806 3.0717962 3.1402724 1.7035828 -1.9535544 -6.465044 -4.8057585 -3.7800603 5.2154927 3.662202 -2.1865995 1.5265538 0.61726165 3.3883197 0.10293722 -0.42527175 2.1121116 4.758613 -1.4469258 1.5256721 -2.6490166 2.5241458 -0.32493347 -0.1956955 4.9387975	2-methoxy-1,4-naphthoquinone is a naphthoquinone that is naphthalene-1,4-dione substituted by a methoxy group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antimicrobial agent and a plant metabolite. It is an enol ether and a member of 1,4-naphthoquinones.
25203496	0.79409885 2.3831334 2.19921 -2.703403 -1.7762381 -6.716652 -1.3596191 0.92426777 -2.056024 2.5434396 3.316272 -4.5224967 0.2771585 -0.35613072 -1.1169868 -1.3049654 -1.7057043 -1.3951298 -4.456044 2.2781851 -6.174759 -4.842317 -3.672295 -5.888728 -2.3211875 3.8756142 1.9879183 3.9795358 -1.9378114 -4.897391 -2.445158 -4.5281367 -0.7421451 4.0042467 3.4968357 1.9585583 -3.042637 3.8314164 -0.2809429 7.130842 -2.19499 -2.319186 0.85493624 1.611 -3.022178 0.93779 0.79641217 0.47733158 -2.5818346 2.1696556 5.048153 0.24468106 1.6692936 3.216228 4.36337 -0.5476598 2.5147676 0.6966452 -1.2924956 -0.51379627 -1.1847512 -3.3300178 1.4394335 4.000885 -1.4927936 1.1231265 1.946408 0.5683794 -0.45347995 -0.67778116 1.9092139 3.2969213 -3.7715583 -1.1749492 -3.3345013 -1.4357983 -3.1306767 -1.7150581 -1.0479956 1.5148937 -3.7029183 -2.35834 -1.5110648 2.1816304 1.3065679 -3.0824938 -0.84468734 3.9542108 1.0769073 1.5838466 -0.8661797 1.2083893 -0.59966487 2.0650396 -2.1354268 1.8902158 0.03497532 -1.223702 -1.6057909 0.7788582 2.0973642 1.2096771 -1.7013183 -1.887142 -2.0472364 -1.5575274 -1.5644056 0.6043875 -0.5766246 3.4675548 -1.4499671 -2.8235202 -3.2172184 0.47301897 1.5887094 -1.4755124 1.1555262 0.6253123 3.7635765 2.1058495 2.8044708 0.55470693 -2.4600604 -1.6333226 0.6505183 -2.893868 5.139606 5.3003206 -0.67861956 0.08390955 4.376178 0.37619781 -3.6473188 3.0913155 2.2888117 0.49255425 0.15484704 -0.16873081 6.6464944 -0.4583974 -1.0718372 -0.5845926 0.7030779 5.2050037 5.9367795 -3.9168365 0.22111058 2.6023953 -0.06807028 0.7555574 -1.2214315 0.84252095 -4.0477204 -0.6272516 1.1015055 -0.44803149 2.755125 1.9374708 3.161418 -0.53251994 -5.800283 2.2156298 -0.3487592 -4.842413 0.8329214 -3.9953258 3.7902982 2.8042052 -3.564662 2.1096418 -1.1749823 3.2649431 -0.16549644 0.9072288 0.10766693 -1.7297376 5.85515 4.634712 -2.3470647 -7.0099506 3.8415847 -0.3458566 -3.069523 1.3514093 1.7638763 -0.10604212 -3.330343 -0.19162549 2.7760794 3.6281397 4.4147415 5.241295 0.7768472 -1.7998748 -2.9959407 1.3145233 1.1082876 1.4833283 0.74929154 -2.449074 -3.5745845 -0.43439358 1.7048082 3.298239 -0.77919793 -1.5351262 2.12628 1.00203 3.0122688 1.5149511 -0.7060623 -1.2032955 -0.1035771 0.3652659 2.9612796 1.6276611 -4.816245 -1.174232 2.0961683 0.055800177 -0.44526708 1.6746727 -2.1662364 2.0335014 -7.591161 -0.6626532 -0.58721185 0.75144356 -3.4940097 2.3380237 1.0604395 3.2365117 -3.3457284 -1.5378463 2.307041 -0.90842736 3.0826619 -1.5726879 -0.106860824 0.21143754 2.2483711 0.8046259 0.65221334 -1.495784 2.4987533 -2.1925778 1.0410416 0.2305304 -2.5800805 0.5227609 3.9769719 1.6626234 -1.4200209 3.0150278 -1.3234446 -0.26709616 3.726915 -3.887576 0.09998211 0.14568874 2.8691857 -2.6357467 -1.2365978 -2.2214336 0.23823893 2.3511183 2.6563318 -0.054056846 5.493316 -2.4104154 -0.1534101 -0.51306784 3.3539581 5.0873175 5.2971706 0.8487975 1.8618166 -2.3060966 -2.017771 -2.8110332 -1.8686149 -1.5731473 -2.7764697 0.38707364 4.7108316 0.35960093 0.4438951 0.022401743 2.3022892 0.81914395 7.9514117 1.4824202 3.3236763 -4.1402583 -1.2216018 -4.17285 -1.8632581 0.48275116 4.6985373 0.63497543	3-(2-methylthioethyl)malate(2-) is a 3-(omega-methylthio)alkylmalate(2-) obtained by deprotonation of both carboxy groups of 3-(2-methylthioethyl)malic acid; major species at pH 7.3. It is a conjugate base of a 3-(2-methylthioethyl)malic acid.
135926586	-2.0248451 17.259584 0.22337836 -4.791 -1.2570051 -22.812544 -5.271751 7.691554 2.9034421 3.7501972 8.089063 -15.091041 -3.409714 11.907711 0.6788471 -5.480022 -0.60244715 -1.9355526 -28.46586 11.3641405 -19.195475 -16.356936 -11.414489 -13.528029 -11.702747 6.761504 2.031787 11.676274 -4.2311716 -14.89863 -1.0512321 -8.674219 3.5728335 15.115234 16.841642 8.838638 -2.486919 10.953686 -3.7296262 4.2150965 -7.922208 0.58728844 -5.0545444 -7.8466578 -11.246491 -1.0196233 5.456541 4.9280553 -2.7276654 14.02181 16.089426 -1.7247993 9.098329 8.992674 11.922329 -4.338443 3.776939 -0.5862742 -10.824763 -3.9338784 0.47373697 -6.357155 6.233262 10.227177 -6.3119802 1.8753072 8.092904 6.6369534 0.35065287 -3.6674976 3.042467 10.979387 -16.39109 -0.5086973 -6.2431264 -2.913353 -15.959443 11.590238 6.216023 12.318846 -7.2300577 -13.634241 -0.37663376 6.488556 2.3360445 -5.6919503 10.758719 8.977618 13.587041 -4.769755 -5.6460047 -5.7508802 0.48122266 2.883269 -4.3754644 8.186805 7.444504 -0.9841826 -5.0131125 0.3240981 7.9536877 -1.5976689 -16.337566 -6.6840987 6.957337 -3.3659835 1.4495043 -1.02866 0.77560335 10.736627 -10.602374 -8.29958 -10.009109 -3.7345045 18.260141 -5.954543 2.3255067 1.523644 11.469351 12.3499975 13.588417 -0.10017568 -22.22304 -4.051894 12.078828 -18.64757 23.444635 16.118235 -5.637975 11.245918 12.903152 0.76735014 -18.255445 12.684268 24.915188 1.8867352 3.5935752 -3.9317012 22.699884 11.048307 -4.295345 -6.227665 1.5336565 13.916873 25.403503 -13.344096 -3.7957754 17.606531 -13.99385 2.6540205 11.4064865 1.7517507 -28.774773 1.3702468 -0.7489984 1.3636265 21.647186 11.30142 15.269345 -11.728404 -14.396407 2.247097 -15.093984 -9.382274 10.348996 -10.721014 27.517609 9.730804 -10.6280985 0.5990808 1.8771297 9.735988 10.143382 -7.35883 -0.5798734 -5.4981985 19.633081 13.145265 -3.8320436 -7.9795194 0.9672811 -1.2182047 -11.09255 -0.35713238 11.256855 -5.2255692 -3.192848 2.492754 8.378906 1.9073951 17.084234 12.985624 0.29400527 -3.2840493 -6.879557 4.633502 4.514059 1.9798167 -2.0879686 -4.1845164 -4.303675 -8.471971 10.488936 14.960633 7.26942 2.482732 0.40688044 -3.361772 8.854898 7.7251425 4.0121894 4.1835084 -0.70984715 3.0350242 3.7803771 8.660069 -4.3732905 4.5671005 5.5062175 -5.0962405 0.067962736 -14.426765 -8.162797 4.187515 -19.266176 -7.9907384 -1.2705308 -4.0090322 -2.925255 1.0524775 -1.5765822 12.155205 -2.5555298 -4.158167 3.6814837 -3.3597758 13.310085 -1.9486161 -2.9234848 -3.3318875 4.375311 -7.1953316 -2.3819823 -5.2164936 11.193203 -3.412644 2.1397734 -3.8268394 -2.6686704 3.2635393 12.643359 7.825426 0.82615745 10.455104 -2.3828278 5.986005 7.636363 -15.95131 -3.6121438 -2.1668437 -0.171671 -8.899825 -5.296712 2.0909152 -2.82059 1.2939699 4.3839116 2.936835 11.484721 -2.3541243 2.1043596 2.4100025 2.034704 3.836291 22.318886 6.4347506 6.578369 -4.719444 2.5880318 0.5342341 -5.8194957 -8.855843 -5.861536 6.91731 17.97024 -8.275501 -3.8290324 -1.829587 13.6438265 -1.9963887 10.730754 -3.5690098 20.959576 -12.588708 0.8643571 -15.732771 -5.024129 0.47651276 5.974731 7.788401	5,6,7,8-tetrahydromethanopterin(3-) is trianion of 5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,7,8-tetrahydromethanopterin.
71627204	5.7813315 11.457381 3.1629028 -6.677835 -0.8731015 -8.199564 -5.8899775 4.63836 -6.9735546 7.5368686 13.428792 -6.6692305 2.4070635 0.28884298 0.6851588 -5.0469456 2.9984124 6.5678263 -13.288016 2.712426 -5.0761476 -3.7872245 -1.3700793 -9.891897 -7.639141 5.7173204 1.1467477 10.80088 -6.3869348 -7.3067856 -0.2943312 -6.3858213 -4.440592 5.562796 13.516957 7.6554356 -0.8914368 12.299834 -1.6784127 5.428723 -1.7978952 -7.5837765 -2.9812403 -4.38601 -9.908478 3.2444036 0.6698172 2.5687647 -3.5595474 4.678754 12.037507 4.660012 8.520361 6.3361826 6.204082 -6.86791 -0.38429877 -0.054725066 -2.6311357 -5.2545485 0.91644764 -11.422941 0.9613058 13.340198 4.8875694 1.3110034 3.3757334 -1.7711298 6.748295 -6.6848917 2.7923293 -0.015406638 -6.4978614 3.3522465 -2.1910958 2.864263 -5.802797 8.442168 4.2907314 3.2558248 -4.970818 -1.4973913 1.434385 7.943716 1.9622849 -0.9078932 3.6377378 3.6594446 13.707618 -7.983945 1.6807202 3.6992435 7.8255215 -3.3365345 -3.2746825 0.6025605 3.807947 -0.06045782 4.8712335 5.184151 7.082878 3.0861278 -6.560207 -2.027718 -10.30096 3.393345 -0.18789135 -0.32203776 5.272331 9.516453 -6.2420435 0.21563059 -11.177546 -3.3253226 2.7569196 3.2625463 -7.425905 4.8216367 7.8151846 8.209427 15.634696 0.7053829 -4.5558863 0.36425328 9.129453 -19.452274 11.430204 15.506287 -2.4387069 11.645941 11.2457 -6.801389 -6.1798267 4.9135017 10.758708 -2.9652338 5.99322 1.2046816 14.537048 3.852135 -4.042938 -0.63780546 0.6232543 5.805156 12.597331 -17.626131 -2.5709124 13.489429 -9.440047 0.26055616 2.4221146 -0.12977354 -11.978885 0.891037 -2.980772 3.7617593 4.42569 12.568332 16.742008 -3.3036242 -12.185746 5.6974297 -5.1022744 -6.858974 10.285832 -0.6556856 6.3380003 9.772677 -7.669531 6.901938 4.066148 10.177734 0.46411023 1.3505235 -1.8532293 0.20989235 15.506496 5.326645 -5.4891562 -8.531434 -0.2637295 3.3961942 -6.1302924 -0.34840703 6.9422655 2.4751976 -2.2332387 -0.16595753 5.650344 7.75412 1.789214 14.409088 0.41313574 -0.8663218 0.37403363 3.5331645 6.3253007 5.0193806 2.8291664 2.3276558 -5.5020933 -0.09242993 4.530381 3.8384418 4.545399 -4.7303014 0.73312867 -2.4567482 3.8282228 1.3173733 -4.035137 0.6671517 6.117046 -9.146359 0.6591039 -2.2756984 -0.7860482 -4.437564 10.921714 -3.45716 -4.7642856 7.713711 -6.53069 5.5124907 -18.729261 1.8496681 -7.147573 -0.35199344 -6.192354 5.356042 3.8824923 4.374001 -2.3224697 -6.580368 3.4068024 -0.30474854 13.632263 -3.6166797 -7.5868225 -5.1902514 -0.5052507 -1.3646722 3.1043177 -4.8974147 4.593318 4.522953 -1.7197535 0.40393755 -2.233331 11.385329 8.679738 1.2117621 -0.53043705 0.8579267 3.5012078 -4.5347176 8.579327 -6.668444 -8.163701 -4.8011985 5.0509315 -5.1841435 -1.7637764 -5.5159173 5.4440966 -0.05858004 3.6542096 -4.977311 9.086005 -4.601649 -4.500052 -1.0363686 1.967351 0.28562713 2.7834098 15.290168 -1.4220996 -4.5994163 8.571224 -2.7813087 -4.0534205 2.205251 -5.444536 0.7912562 9.95055 5.13229 2.315439 -5.2654667 7.0219374 6.552708 7.9925427 2.3916135 7.420754 -2.8222773 5.584228 -3.895564 1.0034487 1.9608022 3.1410952 4.786794	1-linolenoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linolenoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-linolenoyl-sn-glycero-3-phosphate.
39836	1.2084905 4.8058167 -2.184628 -3.801774 0.99972117 -6.222242 -4.829818 1.9392598 -3.7384393 4.0972037 5.8494368 -8.113819 0.85189867 -2.0456703 -1.5777978 -2.560446 -0.8159658 -1.073001 -7.783706 3.5898643 -3.512659 -2.3627946 -1.9680177 -4.4855657 -3.0076897 0.47312874 -0.3439019 2.9767728 -4.018114 -4.91578 -0.647262 -1.1735828 0.27017277 4.0575786 2.2219477 1.7173564 -4.697771 4.705739 2.1569202 4.462947 -2.7367048 -0.9177809 -3.1293752 0.67263305 -4.3498106 -0.70329076 -0.19096345 -1.4937313 -3.801253 1.9102559 3.9168167 -0.35264346 0.8337533 2.670021 2.9830718 -0.94246906 0.5460055 -1.1317006 -3.1377878 -2.181692 0.63072693 -3.4635222 3.013629 3.6730087 -0.96625644 3.1982722 3.3351057 3.1939998 -0.5020005 1.9856093 1.5780091 0.7064239 -4.7830005 1.7797503 -2.9962277 -2.4181106 -2.5267515 1.4457614 2.91684 5.104337 -5.2958508 -4.6622925 -4.417188 4.710386 2.5341327 -3.7562497 -0.27819505 2.6678512 5.1585417 0.7192651 -1.2051375 2.3910408 -1.4202391 2.797513 -2.0497873 0.6704968 1.9467503 -3.7613678 0.30660135 2.268076 2.5585792 2.470342 -2.8649309 -1.9526746 -0.9430294 -1.0812303 1.6704626 -2.728684 0.39072502 3.3715599 -4.947244 0.16201113 -4.3176427 1.5887103 2.11787 -1.2830706 -0.09517245 0.1585216 1.2129676 2.922603 3.195907 -0.9719937 -4.4864087 -2.4763434 1.9590293 -3.615342 6.2096972 5.420235 0.6977074 1.4745669 4.512817 -2.789048 -2.028256 5.13187 0.6289908 -2.020952 0.20828436 -1.0560439 7.107505 -0.23326066 -0.2727047 -1.2229382 0.742277 2.3640807 7.3324857 -4.75163 -2.5100179 7.5779467 -4.221295 0.43041855 2.5341492 -0.032897424 -1.5651749 0.03855133 0.062107958 2.060223 4.1337924 4.06099 4.037187 -0.18890907 -5.7189527 0.036978662 -2.8653018 -2.1286604 3.450641 -4.062098 7.746081 4.54624 -4.058025 -1.3086352 0.48408818 3.427812 1.3703842 -0.41239128 1.9011853 -2.027022 9.295477 4.4893246 -5.5623026 -6.9285455 2.6068604 -0.38768014 -3.7723372 -1.7860736 3.4367986 3.0937505 -3.6852305 0.048147015 3.88566 3.0077937 5.7991276 5.515123 0.55804306 -2.7344902 -5.8069396 1.2651904 2.6438184 0.78403854 1.8706256 -1.1999642 -5.6926093 -3.7865362 2.2647274 3.664971 0.9570549 -2.113254 2.557758 1.9981456 3.7650552 3.838695 -2.2233653 1.99571 0.78283405 -1.1162367 1.2020799 0.8736774 -2.66963 0.18106821 2.6085994 0.6376806 -0.025283992 -0.29491484 -2.0688381 1.251482 -7.4849877 0.7521031 1.0133843 -3.2423794 -3.9811606 1.5665628 -0.57276297 3.5064497 -3.8347518 -1.5034155 1.6590115 3.8599758 1.2176559 -0.2990207 0.61816394 -0.6862298 2.8641496 -1.2943215 -0.2975065 -0.14234015 -0.20211032 -2.1368988 2.6793432 -0.98467785 -1.666866 3.5892227 2.4361312 1.6951692 1.0950856 1.2932876 -2.0626078 1.7283671 2.8318236 -5.8662786 0.8277314 -1.8998686 2.0456634 -4.0280833 -0.17471392 -0.75504416 3.0048537 -0.3648179 0.43384236 3.8617017 3.7606068 -0.16635564 -3.2525837 -0.11298481 4.5890074 3.0952072 3.9803104 -1.104562 1.722361 -0.019183524 2.0287406 -0.4634459 -4.9640017 -3.5342374 -2.6270242 -0.064263105 5.805432 -1.4587158 2.7221217 -0.43293142 0.9603047 -1.363792 6.924822 -0.34356904 2.9976838 -2.7950473 2.4243174 -4.139702 0.77822745 1.6342865 2.7880776 3.3983412	N(gamma)-nitro-L-arginine methyl ester is an alpha-amino acid ester that is the methyl ester of N(gamma)-nitro-L-arginine. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an alpha-amino acid ester, a L-arginine derivative, a N-nitro compound and a methyl ester. It is a conjugate base of a N(gamma)-nitro-L-arginine methyl ester(1+).
70679100	4.6836896 9.978342 3.087393 -14.115631 6.2407475 -14.157389 -3.7001123 11.190588 -9.206943 5.928027 13.143452 -19.901718 0.53499 0.5182562 -2.62651 -8.518702 -6.859985 5.829072 -22.786438 2.0615554 -15.338965 -12.947795 -3.638995 -22.875185 -9.902602 15.581664 1.8183962 17.884958 -11.367143 -14.13663 2.2336798 -10.574175 -3.9979064 12.282899 15.427529 13.698345 -9.256062 27.01283 -7.4160137 13.887661 -6.568309 -15.577217 -4.5097933 -5.742109 -21.787088 0.9488586 -0.47112802 4.736944 -0.7876892 11.166854 16.499458 4.4700785 12.366381 8.083088 13.628067 -13.589911 5.78581 -0.56029105 -2.213253 -9.012814 -2.842179 -22.5244 9.491542 23.565783 8.100648 3.1807132 2.8449357 -2.9758716 4.194532 -4.927788 -1.0851969 1.8579733 -12.244587 11.19193 -4.487469 3.0812254 -8.044653 9.460736 3.4971175 7.577201 -14.038006 -3.5215967 -0.08450374 11.996191 4.148018 -4.9412136 11.684978 8.347677 26.005852 -7.3855057 0.14350407 8.180428 10.120112 -3.514895 -0.6042391 4.1135983 4.680436 1.0303766 7.622524 15.812251 12.073909 10.451956 -8.627365 -3.4711568 -15.720312 4.7812905 -0.87680346 2.9554853 7.36676 19.798014 -13.592997 3.7156415 -18.407959 -2.150272 8.091489 1.1512842 -3.5518808 7.9847426 11.612583 18.38101 22.649252 8.011384 -18.506996 1.5138408 6.6202106 -32.057545 19.059908 26.292017 0.5249363 12.6088295 23.38493 -10.907247 -11.304297 9.412127 14.053025 -4.1698856 7.7021847 4.104574 29.510817 -2.2611933 -13.565662 1.3269281 1.3679338 11.125186 24.667141 -29.680767 -5.7529106 21.731203 -16.700712 1.7716738 7.4186087 -0.7378099 -19.157455 6.8999023 -8.386482 7.290995 10.498242 21.291517 27.879082 -1.932901 -16.52481 6.8005366 -13.293065 -16.075144 15.501255 0.48084408 13.789267 15.988719 -8.752791 13.46309 8.76679 23.240002 -0.6473071 0.9346889 -5.939497 -3.8186123 32.034397 14.405888 -23.590168 -29.850466 2.817113 3.2830827 -11.071575 -0.46215472 14.8262 8.484915 -5.345516 2.9880028 10.656204 18.236488 9.415339 26.530735 -5.3312464 -5.1670375 -0.43647674 1.9528114 1.0327461 13.042666 6.845589 1.7914176 -13.259317 -1.9642233 7.358185 6.939124 7.377287 -11.009441 1.3180215 0.5817906 4.6340284 3.4097524 -4.150541 -4.583656 4.8785915 -13.234735 -4.5313487 3.0333207 -12.743862 2.3330073 18.708921 -7.0578027 -6.8718295 9.204466 -8.371156 6.5876484 -32.560417 -0.6893208 -11.083953 1.2274106 -11.564881 15.933969 2.1946576 7.0660357 -11.700936 -8.931126 6.558276 -2.365301 19.977009 -0.009429347 -9.844892 0.8647187 -1.63015 -3.0098948 8.081071 -7.4400697 12.256162 6.4351983 1.3220472 -4.8277 -6.658724 12.374935 9.9387865 3.294292 1.2463757 7.382548 0.43650925 -4.5179157 9.934942 -13.614362 -11.143926 -5.295845 6.322059 -10.261751 -2.0385487 -9.101818 14.467403 1.3439549 3.4947724 -10.054079 15.615895 -7.975571 -7.730218 -6.7194395 1.9711208 2.2434042 9.753831 19.892391 -5.924251 -9.634829 11.637407 -7.427414 -7.095869 -3.661051 -7.745467 -0.55881846 19.761513 5.204761 2.377176 -0.22818835 12.055999 8.116253 17.932482 6.1853695 13.918616 -7.9307294 6.077111 -17.926537 2.0122209 4.3035483 9.566366 11.150211	N-(2-hydroxyicosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
72430	-1.7188503 8.023089 -0.038488813 -8.02784 -1.595086 -10.2599125 -7.206298 2.7709322 -8.380189 3.074118 7.8848267 -6.1670027 2.1697974 3.0513299 1.8553731 -4.712343 1.4271238 0.66032344 -9.464832 4.9453034 -8.649598 -1.3632901 -1.4131347 -7.588029 -3.6610003 -1.5793685 2.351437 7.966031 -3.6960905 -5.997121 -1.1671124 -4.2235675 -0.056102112 3.7779047 2.3498867 6.989892 3.561284 1.9089373 -0.7771607 5.5898747 -3.0209157 1.3077734 1.5131432 -3.5615613 -7.737199 -4.370347 7.075316 -1.7527697 -3.2468083 5.2560577 10.170462 3.076737 1.978965 3.8198228 0.45303357 -1.5262414 1.2941381 -3.2159932 -5.109354 -0.34960556 -1.6129644 -2.4632735 2.944697 4.8934937 -3.6080632 6.510453 1.802178 1.6216286 0.8473592 1.154306 -1.7536077 7.9766955 -6.8410053 0.7044431 -3.9454484 -0.33836374 -6.0129023 4.627236 2.3995733 10.49354 -3.215038 -3.1573582 0.5026374 3.8402772 0.06272632 -3.72145 2.3785381 0.08464894 10.035579 -0.9600132 -1.3996754 -5.5595856 -1.0851595 4.05424 -0.43017852 2.3434095 -0.66260666 1.001865 -8.598049 0.95636266 -0.28021812 -0.98445696 -4.3599596 -5.1577787 1.9877888 -2.0275862 -1.7871926 -4.4043374 0.83352166 4.0541716 -4.9237437 -9.0993395 -9.482539 -0.83954215 4.312319 -3.8038101 4.16209 5.4253182 1.2444446 6.1119685 1.9897773 -0.8828209 -5.5906897 -0.93305284 9.765212 -10.953892 8.592118 10.540097 2.3154001 0.23497814 11.498026 0.9984268 -8.393506 5.577138 5.5266166 0.7678859 -4.5904727 -5.204316 5.8937063 1.5421714 -2.5205107 -1.6568613 0.47561905 6.46055 12.553692 -12.2177 -0.5208125 2.5129745 -7.5880904 0.32272634 8.687322 -6.5412245 -11.417198 3.3249252 -1.2172453 -0.79242283 3.215396 1.1548986 5.1177874 -8.632981 -6.333522 0.46992132 -4.142008 -6.568295 4.5295672 -4.1010857 14.1813965 4.223597 -4.40341 -2.430664 -2.545074 3.0772786 5.504184 1.255765 1.6424423 -7.0263777 9.99614 4.6314363 -12.823428 -9.858915 10.480714 0.0619766 -5.9148254 2.4923315 6.2222133 2.8872433 -6.829156 4.238252 -0.2279554 3.6277678 9.373832 1.8429998 1.6037235 -7.221469 -3.5639017 -2.466477 5.0139303 3.0718203 1.0129476 -0.838836 -2.5671284 -9.193405 1.7941922 5.3569236 -0.029358117 -0.032280847 4.388445 1.3293127 7.9350324 4.4907384 0.70939225 4.4060054 2.3956618 0.47980517 3.6040096 3.5114555 -6.714434 2.126342 1.9823238 -1.6612654 1.9783057 -5.608473 -7.0719805 -1.4543879 -10.61497 2.7722313 4.650935 0.27147147 -5.19485 1.5781319 1.5828252 8.886551 -2.2604635 -3.0614166 1.0543859 1.1204388 -0.3621026 -0.9781182 -0.036944635 0.3256319 0.63025475 -1.9301077 -0.6584967 -1.6083171 0.79604816 -3.6313472 0.46122053 -1.0186044 -7.08369 4.2552176 4.223554 6.777887 3.4325118 -0.27919725 -4.9246817 -0.91383135 6.582677 -3.4913504 2.1067894 -3.1978133 -0.27756518 -3.855146 -6.6111636 1.7643936 -4.211338 -0.7228044 -1.1384373 3.859849 3.835038 2.24691 0.38419977 -2.782604 1.2875264 7.427584 12.107218 -4.657379 2.862603 5.7315383 -1.0912853 -0.6360665 -9.112882 -4.6790023 -6.222505 9.387249 7.9329033 0.10167901 4.851374 0.13128942 5.825898 -0.68691033 7.629396 1.6022267 7.3509974 -5.0529356 0.1349406 -5.377444 -0.36246723 0.4632485 0.9515412 4.1681447	Z-Val-Phe-H is a dipeptide resulting from the formal condensation of the carboxy group of N-benzyloxycarbonyl-L-valine with the amino group of L-phenylalanine aldehyde. It is a potent cell-permeable inhibitor of calpain I and II, and is also a gamma-secretase inhibitor. It has a role as an EC 3.4.22.53 (calpain-2) inhibitor, an EC 3.4.22.52 (calpain-1) inhibitor, an EC 3.4.23.46 (memapsin 2) inhibitor, an antileishmanial agent and an apoptosis inhibitor. It is an aldehyde, a dipeptide and a carbamate ester.
28516	-0.19056368 3.8054907 -2.4677167 -1.32673 -0.67976546 -4.393667 -3.487291 1.2482778 0.33647543 1.2709488 2.6056578 -2.3132122 -0.24467978 6.251493 2.0925105 -0.440502 3.9740174 1.0858575 -6.333123 2.8974943 -2.22056 -3.5133846 -1.6293277 -1.9306434 -0.2555888 -0.27986488 -0.40757868 5.4204493 -0.51784456 -1.8013359 1.0486339 -1.3448174 1.6834189 2.4673042 2.134821 1.3531115 1.5759203 1.3347971 -1.1190116 -1.7829974 -1.4967827 1.5549855 1.8588188 -3.2120454 0.22540876 -3.3781316 3.6962168 -2.1950593 0.65082526 3.265154 3.2869177 -0.15689296 2.7343142 0.9202994 -0.6291747 1.631804 -2.6024292 -1.571678 -1.6631769 0.29819274 -0.49574417 -0.59015816 -1.2700486 1.9428034 -0.69135493 0.22279938 0.81757003 2.4076705 -0.6530555 1.7355717 0.4492953 0.07931355 -0.7690121 0.16904825 0.6625797 -2.4841964 -3.550308 5.5094843 4.2887034 4.948817 -0.7559129 -1.1158475 1.3187504 1.0362186 0.18872403 -2.277096 0.70017326 -3.117847 5.500327 -2.7635882 -0.49892408 -2.0409164 -1.5171196 0.3869034 -0.44778943 1.5865418 -0.40637702 1.2253728 -1.8780165 -0.7347388 -0.10613115 -4.6720543 -4.1957326 -0.5861966 3.2868032 1.528777 -1.1570126 -2.3375883 -0.21673164 -0.36643794 -2.2157633 -1.8422664 -0.48535472 -1.1637546 4.7547174 -2.855768 1.1331406 -0.26255432 1.99759 3.626293 1.6102866 0.97331804 -2.7291532 -1.3529495 4.851631 -4.554417 4.1523223 2.2247894 -2.060182 2.490838 2.3767743 1.1096151 -5.1356053 1.0475544 6.5233507 2.7843285 0.03137794 -0.6540328 1.3958648 4.835428 -1.5542552 -1.089791 -0.80351263 2.4943476 3.6917074 -2.3240345 -1.6905273 1.7263162 -4.4464045 0.6823558 4.134126 -2.6306927 -7.832507 2.2226787 -1.558385 -0.9916993 3.9664123 -0.25121072 -0.441213 -4.454404 -2.0109181 0.77482474 -1.9523252 -2.1749752 2.1593337 -1.4513451 6.9549365 3.0191169 -2.339172 -2.9419801 -0.5385447 1.4668528 2.9250407 -0.55554974 -0.40759206 -1.2981012 0.7668086 1.0900712 -1.8508995 2.2849104 1.9650711 -0.7069573 -4.598759 -1.2967225 1.1403506 -1.4611394 -2.6784678 1.9062482 0.28634757 0.5338425 1.8425102 0.3336385 0.4413569 0.37174797 -2.8977878 -0.8683194 2.3756886 -1.2892351 -0.12947978 0.6441635 1.3499655 -5.51759 1.3639797 3.4035776 0.55487347 1.2319374 -0.51070446 -1.60296 2.6457927 1.0156174 0.30715764 2.7820837 0.6766948 -1.3726435 0.8271224 1.3273668 0.33118284 0.78687495 -1.1134229 -1.6245596 1.7486467 -4.7990932 -2.2193284 -0.004895784 -2.9861686 -1.9780362 1.5544645 -1.498964 0.9799702 -1.687273 2.330305 3.0957642 3.2350862 -0.6239165 -1.6117787 -0.18873303 -0.5330055 0.7327915 -0.66536593 -2.2384691 -1.1550899 -4.3178053 -4.0960016 -0.18287675 0.79741806 -1.4517236 1.788674 0.14682725 -1.3367008 -1.4199312 2.162654 4.4336896 1.1594713 1.4232229 -1.0711594 -0.36147827 3.073483 -3.4380324 0.011459947 -1.9885614 -1.4215047 -1.4559616 -2.9886422 0.59372866 -4.6205854 -0.5399419 0.21848567 -0.17245011 1.753761 2.896251 1.6597288 -1.7518319 0.10892159 4.645768 4.410371 -2.0000296 1.6902721 1.8957111 -0.17694087 -0.76975507 -6.9777703 -3.770742 -2.2149227 4.686843 2.7672422 -3.5925667 -0.44763613 -0.7621384 5.379733 1.1092535 -0.40573078 -0.45298797 5.1378694 -1.2629623 0.3891317 -4.2481346 2.2236135 -2.4192011 0.3540285 3.5171072	Mellein is an isochromane that is 3,4-dihydroisocoumarin bearing methyl and hydroxy substituents at positions 3 and 8 respectively. It derives from an isocoumarin.
439747	0.781693 5.1276255 -0.9362852 -0.86340714 0.3741189 -5.3635406 0.95821524 3.0941153 0.40450066 1.2864981 2.885218 -3.547174 -0.42368895 0.8319103 -0.83115983 -0.9301541 0.17990386 0.012527637 -6.8010645 4.0375137 -3.5947506 -4.1297836 -3.5602126 -2.0390213 -3.120925 1.0472896 -0.35072392 1.2303942 -1.6894222 -2.740569 -0.38796455 0.23708008 1.3809162 2.786537 3.3679562 2.3285828 -0.118045986 3.1727726 0.21265002 0.9114889 -2.4043033 1.4802716 -1.9259188 -2.077989 -4.520954 1.2573493 1.0139433 0.34891653 -1.4389251 1.0849679 3.517215 0.48458755 0.6430789 1.9525104 3.3563297 -0.52396786 -0.25791383 0.06318247 -1.8411348 -3.0415182 0.1311194 -3.1620216 4.0382643 5.342983 -2.3283272 2.0219784 1.3965838 0.5289086 1.3512759 1.5618759 0.7744373 2.8411396 -4.261831 0.88850117 -0.6077056 0.27706194 -2.9805763 1.9430805 0.03038752 2.6652546 -1.7066008 -2.0138338 -0.6255321 1.1863875 0.045116752 -1.4390677 2.2487786 2.210176 3.2432122 -0.8346994 -1.3182645 -0.5047896 0.73059016 0.6674844 -1.4998021 1.262375 3.3466947 -1.5471687 0.6041912 0.38138884 3.4723647 2.1310613 -2.824776 -1.7648484 -1.4561536 -2.0095177 0.17436564 0.25986 0.7200604 1.8465668 -1.943405 -2.0617304 -2.116837 0.17555392 1.9318249 -0.58541363 0.17205386 0.35932696 1.9984082 2.0452063 1.8431785 0.6801011 -6.569471 -0.033917964 1.1496521 -2.2501402 4.590893 4.2816024 -1.0454696 1.6355884 3.1046207 1.5528657 -3.133269 3.026754 5.6743393 -0.2604737 1.9062977 0.27808416 6.3654704 1.1566598 0.01765244 0.18429598 -0.16683632 2.379983 6.236709 -4.982533 -1.9451156 5.363296 -3.3892224 1.7768358 3.4522705 0.08912395 -4.8164854 0.30621278 -0.56008106 2.8941836 5.1241007 4.343252 4.030931 -1.6917838 -3.0616086 0.3553741 -3.508616 -1.4899689 1.0112998 -3.3397458 6.9607987 1.288676 -2.5453494 -0.300125 1.5164924 3.0571 2.8761976 -1.1970147 -1.0380262 -0.9731101 7.2949934 2.277022 -0.518732 -2.3793569 0.3893518 -1.340874 -3.3049912 -0.26539138 3.6738322 1.9223073 0.87577164 -1.4712081 1.6204808 0.08063993 2.9736319 3.775802 2.4680078 -2.60825 -1.1275163 2.1636014 1.7958953 0.5206424 -1.5624102 -1.6435659 -4.4106274 -1.3537923 2.7839687 2.0007644 1.406538 0.75606066 0.9574459 0.41397431 2.45306 3.1094427 1.2538348 0.34482446 -0.8537132 -0.04388894 0.74860644 1.0541024 -1.9804413 1.7766409 5.109679 -0.12107915 -2.7871976 0.061941307 -1.5942402 2.9216838 -4.0443873 -1.7775681 -3.0163836 1.126327 -2.1601934 1.0307332 0.38692373 3.4197474 -2.4692216 -0.3255433 -0.6626763 -0.36847097 2.8781056 -1.118204 -1.4382567 -1.6725354 0.58796716 0.37691188 0.019353472 -0.6241838 2.3833053 -1.7584327 -1.9436611 -1.4601916 0.22851889 0.14984128 2.2851584 1.0519415 -0.6311698 0.8903321 -0.5813619 1.1690193 1.2093046 -4.804519 -0.01380904 1.0415134 -0.62213147 -2.281723 0.19800699 -0.5023847 2.288713 -1.1251576 3.222773 -0.5319475 1.5025504 -2.6282709 -1.0417324 1.6813172 2.2943866 -1.7033479 4.022145 2.924011 -1.3150922 -3.967343 -0.2704862 -0.2563358 0.2748501 -2.3596478 -1.4456904 0.094423264 2.923394 -3.3292053 1.5138718 -0.1338672 1.8763041 -0.87638474 3.6797826 -3.3119442 2.4152067 -2.1699154 -0.16325182 -2.4177604 -1.6312207 1.2889911 3.026578 2.608819	O-phospho-D-serine is the D-enantiomer of O-phosphoserine. It is a conjugate acid of an O-phosphonatooxy-D-serine(2-). It is an enantiomer of an O-phospho-L-serine.
137553757	0.6490915 2.1072035 0.87201667 -3.1958966 -0.55085385 -4.2704883 -0.4834422 2.454093 -1.910899 2.9323194 5.219598 -4.6051626 0.9832562 -3.7621546 -0.4570586 -3.4534829 -3.1676893 -1.0477457 -3.5919757 1.9521291 -5.500955 -4.4482594 -4.2190375 -4.607215 -1.7688435 2.7387595 0.993112 1.9436457 -1.1761078 -5.271152 -0.9896848 -4.2513885 0.3758078 4.218796 3.5968907 2.0474904 -1.8837038 3.8192053 2.187619 4.356115 -3.058474 -3.5125284 -0.71841073 -0.22572133 -2.7941399 1.9766496 1.3731306 0.28787395 -3.007766 3.1417496 5.546755 -0.7596791 2.8699875 3.0484347 3.2525241 -0.82702965 2.4239373 -0.41705215 -2.5375936 -0.7327808 1.4421883 -1.9528143 2.3194194 2.2540169 -1.7698966 3.3646731 1.98238 -0.09121643 -0.16260727 0.25573874 1.0205213 1.574598 -4.1399117 -0.312981 -3.7230868 -0.70787615 -2.218009 0.17627618 0.78074074 3.7572832 -3.2766054 -2.9312713 -2.4751606 3.6517591 2.1409247 -3.6929204 0.9043773 2.4302845 1.4869581 2.8680513 -1.0083514 1.6115577 -0.660369 1.4239527 -2.139047 1.243862 1.3531333 -1.8111756 -1.1424303 0.777888 2.7776089 0.9845566 -3.042377 -1.4861314 -1.6331896 -1.3174307 0.76259553 -1.394078 0.25201958 2.8912709 -2.93693 -0.72574526 -2.4415846 1.2109519 2.534276 -1.080348 1.0364788 0.36971855 2.5986907 3.2802446 3.7067957 -0.381238 -3.0464518 -1.5236816 0.6080456 -3.797514 4.64995 5.019158 -0.011275619 0.6314984 4.2245326 -1.7862345 -3.405283 3.1140656 0.6969044 0.0007200092 0.8154751 -1.6688231 7.37807 -0.93287164 -0.27801323 -0.62665373 1.7619932 3.7055006 5.4626064 -4.2391963 -0.7109748 5.3198442 -2.152497 1.013252 0.46935105 0.963251 -3.8562922 -0.42722857 0.86808133 0.15610054 4.3895802 2.3102295 2.1892273 0.3390494 -4.4175935 0.6885768 -2.08499 -2.6466508 2.4858162 -4.3755474 5.170225 3.7314813 -4.7608924 1.3258362 -0.03155744 3.2507188 1.0860789 -1.198409 1.7761863 -1.742882 5.838003 3.4828274 -3.2192214 -6.070155 2.8704536 0.22280803 -2.4836874 0.2743936 1.2466695 0.45885453 -3.5479236 1.1194876 2.2459133 3.260223 4.5603924 6.6829467 -1.4610306 -1.057251 -4.128315 1.5223879 1.090786 1.2911397 2.289405 0.17366286 -3.8836486 -1.4368447 2.1623533 3.243105 -0.9229819 -2.382423 2.0415359 0.878292 1.1842003 3.5681305 -1.7996614 1.1717333 -0.051327795 -1.0308013 2.204736 0.12170488 -3.673211 0.41898388 2.01086 0.7948203 1.5701153 0.6172145 -2.0425215 0.41117376 -5.6402035 -0.40210974 0.12097757 -2.098464 -2.8279502 3.1919906 -1.6366212 3.6816149 -3.036067 -0.82150036 2.8502007 0.013243133 2.1371393 0.019153364 0.5037683 1.086341 3.158815 0.15860786 -0.7312069 -0.7527292 0.44282487 -2.1970298 0.51371783 0.7419357 -4.0423336 2.3719034 2.7998497 2.034257 2.1905184 3.3502123 -1.1908528 0.57690865 2.7840466 -5.5947127 1.1469809 -2.3052983 1.6105831 -1.8959999 0.16399358 -1.2808964 1.3373761 0.98149663 2.2335067 1.5175617 6.1825137 -0.098136336 -2.1882262 0.53518957 3.1293159 3.2211378 4.383639 -1.7560796 2.2085264 0.6560987 -0.0675734 -1.9265344 -2.4006803 -1.7886064 -2.9315083 -0.30252305 5.6453424 -1.045698 -0.6686471 0.9877635 1.8924803 -0.27182022 7.3830976 0.8918386 2.1257687 -3.1184716 1.3375585 -3.6773696 -0.08060635 0.44682926 3.6929798 1.8829821	N(delta)-hydroxy-N(omega)-methyl-L-argininium is an L-arginine derivative in which the omega-nitrogen atoms carries a hydroxy group and one of the omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is a L-arginine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a L-argininium(1+).
10887828	-0.90093845 0.67773294 -0.13540074 0.47235537 0.26050732 -1.0495875 -0.9056575 0.101924114 -1.8759384 2.3457258 1.908379 -1.3329295 0.926301 1.7341478 0.90746295 -0.28446886 1.6183407 -0.34593767 -3.1494913 0.99468184 -0.9981204 -0.9269879 -1.6676245 -1.7694116 -1.3085299 1.4228749 0.13094962 3.0527873 -0.9829963 -2.1189837 -1.1314578 -0.77886075 -0.52597827 2.3521316 2.900255 1.4177291 -1.4296811 1.6679263 0.6652885 1.0378033 0.72916347 -1.4039781 0.36707178 1.5705385 -1.6536516 0.48823467 1.511172 -0.5647433 -0.41365537 0.6093224 1.2218136 -0.7263609 1.4170216 0.8694193 1.118111 -0.31048608 -0.39428896 -0.06212712 -0.50053334 -0.4571385 -1.0999433 -1.247084 0.6401969 2.7739024 -1.2551581 0.25013885 -0.45229566 0.6496473 0.06108454 -1.3529649 0.733633 1.0578908 -1.505734 0.16200636 -0.4561544 0.029402733 -1.3833835 -0.7210833 -0.050008394 0.3483388 -1.6467366 0.53268385 0.102238305 1.6042819 -0.23618585 -0.37627476 -0.6730225 -0.3189028 -0.00032487512 -0.10643282 -0.66696024 2.2015316 0.9915538 0.89868915 -0.75917965 -0.8363577 -0.5232044 -0.8848437 0.8554561 -0.27000514 0.5008599 0.9561067 0.04733456 0.18366747 -0.77883375 0.23941371 0.17857495 0.37103757 0.2920038 1.5796127 -1.285944 -0.91666657 -2.5672128 -0.5917835 -1.277708 -0.6707327 0.091227464 0.8865181 1.1270292 1.1740099 0.7295963 1.3250786 0.5842039 -0.8454736 0.96897584 -2.2499347 2.7837503 0.534401 -0.7176526 0.6106878 1.5887177 -0.14363962 -1.25019 1.7241687 -0.26624 -0.4592638 0.118257485 0.11830959 2.166983 1.5412776 -0.5305518 -0.15061533 0.2966836 2.2105465 1.5723048 -0.69863945 -0.17702314 1.5323473 -2.0086274 0.21772322 -0.6097609 0.06911583 -2.023566 0.27485934 0.28054652 -0.93595034 -0.5952006 0.6608241 2.156845 -1.1653703 -2.77154 1.8588647 -0.20882732 -1.1478442 0.91787845 -0.40439552 0.292993 2.3315501 -0.9802501 0.082251534 -0.40865144 1.2508031 -0.57978684 0.41741756 -0.30625498 -0.7283698 2.2343228 0.7044384 -0.7709611 -1.9635575 0.8442273 -0.44699275 -0.1874362 0.026058245 1.41863 -0.006107345 -1.7966282 -0.9440315 0.74793243 0.46062496 1.6173218 1.5435641 0.5106983 -1.0814093 -0.496836 0.94893736 0.10070744 -0.039248362 1.685231 -0.20459168 -1.0759382 -0.90381646 0.88365203 0.9358967 -0.69482946 -0.17826769 0.19886619 0.22861326 1.0835404 -0.32669282 -0.99938035 0.83659625 1.1015909 -1.0088024 1.0848091 0.0045485497 -0.440021 0.10825585 0.6538568 -0.6401528 -0.86343604 1.401755 -0.7019076 0.9203445 -2.4259439 0.9237081 -0.25739855 -0.40500608 -1.2450793 0.61856484 0.17270362 0.36132377 -0.8197758 -0.8068365 0.34257483 0.4459143 0.5983428 -1.3140084 -0.07509941 -0.45634034 0.002771385 0.4226275 1.5676788 -1.3769516 -0.2554488 -0.08965998 0.88193446 -0.1371583 -0.8269351 1.375788 0.76355773 0.069236815 0.4099393 0.9870824 0.38439775 -0.8607954 2.0110931 -2.0692096 -0.6583942 0.14064991 0.88358194 -0.7951328 -2.3479512 -2.5035813 -0.21333957 0.8807816 2.7101603 0.027246863 2.764254 0.6465169 -0.56837004 -0.9973367 1.2370965 1.6549864 0.77347416 -0.047235917 0.9061569 0.15926513 0.44627154 -1.7192016 -2.030704 -0.60545754 -1.9389665 0.75082177 1.4726455 0.4208087 0.3828618 0.03343716 1.5548446 1.6277579 2.073777 0.42429432 0.48368418 -0.54021496 -0.45653343 0.121200114 -0.4213587 0.75597155 1.2965584 -0.5772491	(methylsulfanyl)acetaldehyde is an aldehyde that is acetaldehyde in which one of the methyl hydrogens has been replaced by a methylsulfanyl group. It is an aldehyde and a methyl sulfide. It derives from an acetaldehyde.
145944443	2.4318068 5.690259 -1.343113 -3.066742 -2.4587324 -2.8309522 -6.3051395 1.5343077 -4.469918 3.0708833 4.4019213 -4.510299 4.395302 9.326102 1.9647822 -2.4488952 6.9730344 0.5823405 -5.6188664 5.463111 -4.4246607 -1.0526624 -4.0061717 -7.8672943 -3.229687 -2.0131545 0.2333591 9.32419 -2.9402707 -2.9258244 -2.3050609 -1.1376449 1.4045211 4.52777 3.8057306 2.0937278 1.6134998 5.269245 1.2240452 -0.21666904 -1.6049255 -0.62756336 4.0687838 -3.8090007 -0.8520944 -3.0023074 5.0881786 -4.2611322 -0.4791504 2.27794 6.6287985 -2.0700912 2.7264264 4.266197 -0.6805447 0.36457276 -1.8858527 -4.314379 -4.275713 0.2026444 -1.6678145 -1.4970398 -3.0433688 7.519087 0.17905709 4.036201 -2.8075767 -0.07586295 2.7605526 1.5550411 0.3350422 3.2821836 -3.5316582 -1.6818743 -0.50948167 -2.3249447 -5.5538187 8.950187 5.86037 8.509688 -1.6611718 -3.439918 0.95935553 4.8589196 -0.38417888 -3.166116 1.2732611 -3.2250547 10.005376 -2.1905622 -0.7884498 -0.6176379 0.8229286 2.3724775 -0.9568971 3.6195583 -0.51033413 -1.8261836 -3.9906626 0.5467012 0.83599997 -5.9813876 -8.045758 -3.7309682 1.5630636 2.46598 1.1408277 -6.1444607 -1.0967568 4.440487 -1.0639277 -3.2928157 -5.566248 -0.10103221 5.3438754 -3.999053 2.8716238 -0.33733544 3.7511914 7.005426 2.5268219 0.08848333 -5.8971505 -1.8892325 7.319001 -9.587206 6.682852 2.2591298 2.8465953 4.493248 7.64345 -1.745768 -11.478402 4.689034 9.035779 3.5440986 -0.026423931 -1.2010851 6.3542166 6.8354044 -5.385332 0.52416337 -0.405431 4.930925 6.7385364 -7.1781173 -2.2056131 3.4283888 -6.0483494 4.7165627 2.4922197 -1.4278977 -12.985792 2.4170206 -0.50643545 -1.4566969 3.962194 3.9263768 4.2257414 -7.0216494 -3.725464 2.719163 -4.4290166 -5.737045 1.6591917 -4.8095355 7.7502327 5.6310544 -3.4066496 0.66128284 -2.8545601 0.88796806 3.4652925 0.29951456 1.2006093 -2.8536615 3.4796784 2.1297345 -3.597446 -1.2537467 7.475841 0.6476368 -3.8598266 -1.9306247 6.7012715 -3.2033672 -9.269402 4.3667107 -0.106243946 2.0150104 8.355078 3.737909 1.0055819 -3.521648 -4.3236947 -0.8891364 6.210972 -1.6236099 1.1352671 0.72597235 1.041633 -7.0150843 4.2679553 4.0905085 -0.66684216 1.5777526 2.2018278 -0.23217309 4.37839 5.891475 -1.9836096 5.7950892 2.3681662 -2.2218819 6.950186 0.26938978 -2.9187875 -0.68640816 1.3351948 0.7983257 3.8786237 -4.60355 -4.752837 -0.8237321 -10.152217 -0.21442863 3.2110903 -2.7316282 1.1715237 -1.7430154 1.3587689 4.0340996 3.4673653 -4.3450522 1.3441939 2.2477596 0.8436677 0.12950468 0.85448563 -0.67030436 1.8415779 -4.748561 -3.169856 -1.305351 -4.478415 -3.81001 4.001168 1.4230818 -4.1568575 1.5791262 3.2489483 4.0266743 4.323363 -0.8864135 -1.4952348 1.285624 4.07873 -6.777581 1.4910209 -6.050287 -2.22677 -1.7215371 -7.7913814 -0.031961948 -6.9233165 0.10688369 -1.5131123 -1.1041076 4.140333 3.0035226 -0.41206545 -1.8280859 2.0138848 8.676707 7.036014 -6.8602576 0.7018437 3.983025 -0.8942258 -4.9288764 -10.488503 -6.2406087 -8.0963125 4.2605314 3.538282 -4.5776386 2.5565636 -1.7993369 5.0997496 -0.9079691 3.2938852 2.8208778 8.32665 -1.8140666 1.9753467 -4.4980907 2.173536 -0.81145275 -0.22418264 5.4409	Secodine(1+) is a tertiary ammonium ion that is the conjugate acid of secodine, obtained by protonation of the nitrogen atom of the tetrahydropyridine moiety. The major microspecies at pH 7.3. It is a conjugate acid of a secodine.
54758643	2.9693146 10.934985 0.09780264 0.08983955 4.6994114 -14.152034 -1.7126358 7.926312 7.2672963 6.103185 7.153154 -8.03307 -4.877123 9.360998 1.6148607 -5.4785995 2.4303627 -0.90305716 -18.70124 7.530642 -7.489022 -9.063863 -10.533578 -3.714752 -7.676772 3.2991247 -3.0614944 7.7520895 -2.7139127 -9.466255 -0.010848388 -1.3077052 -0.025987804 7.493345 13.315725 1.0554985 1.0103323 10.099449 -1.7023766 -4.8105054 -8.169156 2.651018 -1.1774037 -4.976921 -9.638468 0.5094147 4.4198265 0.6171347 -0.61687315 4.7668796 11.38859 -4.5587444 7.9476357 2.2109795 9.0579195 -3.7156003 -4.104245 -2.902734 -8.4342575 -4.743626 3.658216 -4.1510315 4.0702333 6.773567 -2.3168988 0.2815644 2.7971168 0.39721873 3.0655844 -1.0874561 1.5363227 3.3216004 -10.575381 4.5258884 -1.4101064 0.83887863 -10.657458 7.6446667 2.8675313 4.3597608 -2.9594316 -7.3120875 -0.7507109 1.1409078 -2.4870849 -1.1127477 10.355561 5.4389 7.8660626 -4.474393 -3.0638394 -1.484307 3.2183068 -1.1440806 -6.334428 0.29443792 7.734893 -1.1354997 4.6023035 -0.26242277 5.9952264 2.802455 -9.693792 -0.035540797 0.5507202 0.40766156 4.6092176 -3.4247332 2.3623257 10.001827 -9.141834 -2.3991718 -4.7154336 -2.5970242 14.433253 0.14055124 -0.2738816 -1.5388632 7.6669054 5.921795 11.151272 -1.2653714 -15.169794 0.6851605 6.1199017 -14.467103 16.49829 8.544405 -1.9200583 12.306712 5.3217993 0.26608172 -10.995377 9.711302 16.260908 2.4507108 9.759518 2.1016676 12.128551 8.765179 -0.8384882 -2.1483607 1.1135302 4.060888 15.885385 -4.588409 -1.3089929 17.341665 -12.224302 2.5878592 10.406069 0.81988746 -15.342895 -1.9787917 -1.9805179 5.4371133 11.913719 10.454005 11.687015 -5.924339 -7.042573 -0.33483085 -13.788448 -3.52716 5.3592615 -6.926969 18.882723 6.6157646 -9.544767 0.28494012 8.121873 6.669285 7.5342817 -4.085316 -0.7568085 -4.0553737 12.030529 3.9629054 3.6608863 0.46129173 -4.576847 1.9436466 -4.7025976 -5.066492 2.951449 -3.366762 0.49636555 -2.241958 2.9237235 -3.1871161 8.20781 5.3178377 0.36907363 3.4764643 -4.1803346 4.028208 1.3883437 -2.9491568 -3.69147 1.2450638 -5.5496325 -6.735181 5.886777 9.76829 6.527423 2.5149074 -0.44883198 -2.3676245 5.102152 6.791055 -0.2903692 -0.22948784 -1.6514225 1.3454103 -3.9959264 5.918315 0.8811768 6.537613 6.1117253 -2.4072292 -2.1882727 -10.508903 -3.7317567 3.325892 -7.3188925 -8.585745 -5.8085303 -4.253072 2.8676364 -1.9322916 2.3543782 6.1800017 0.94258404 0.8196579 -2.6021748 -0.8786242 10.545572 -3.103529 -4.0800686 -3.203291 3.9150248 -3.655632 -2.4040084 -3.8182814 5.010998 -0.99668974 1.875909 -2.2225158 0.06717479 -1.1305795 6.1323185 5.11865 3.636448 3.3722093 2.6087747 7.9766335 -0.081240416 -12.493645 -4.2736216 -1.4947641 -0.3891871 -0.6361763 -1.8448838 -2.3401136 4.8105216 -3.7155051 1.1203684 1.7593994 3.9336169 -0.29387736 0.34327036 1.806787 6.853401 -2.457027 14.349023 6.4147744 2.542375 -8.832964 0.4379437 2.3036137 3.5716984 -9.358193 -6.7694817 -0.64645535 6.224631 -7.8926907 -0.16835347 -6.818919 4.9917107 -0.44002065 3.2737668 -2.4041135 11.655783 -6.2693067 4.335696 -9.309961 -4.7309704 4.112657 3.7396874 5.641917	CDP-N,N-dimethylethanolamine(1-) is an organophosphate oxoanion that is the conjugate base of CDP-N,N-dimethylethanolamine, obtained by deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate base of a CDP-N,N-dimethylethanolamine.
15337591	-4.3501515 2.7184505 -0.92550135 -1.9766448 -0.6260826 -8.270208 -8.100092 0.03688407 -1.1668023 1.4651535 9.358881 -9.748659 0.53871757 14.373551 7.775853 -1.5361018 5.392731 1.246519 -13.1198435 7.113476 -2.50818 -4.4860263 1.6720002 -6.3366804 -0.23995963 -0.7044752 -2.801497 9.788574 -2.231677 -2.8621235 2.133969 -0.67150223 4.93209 4.3923364 0.9097003 4.5184264 -0.23068818 3.0039482 1.0180191 -2.6981454 0.059236288 3.7898371 -1.502012 -9.020811 5.3040547 -7.372322 8.2565 -6.7616463 2.7595255 5.703671 7.05221 -2.6403494 4.2322803 4.9257507 -1.27327 2.2237434 -5.2338614 -5.5924296 -4.7949586 -1.4877319 -4.545719 -1.9803821 -4.589056 3.8957832 -0.56528133 -2.9774532 1.6041895 1.0242662 -0.33381253 5.135989 2.0017908 -0.6832111 -0.10179509 2.1228495 -2.4199774 -3.7426567 -8.851478 12.818636 8.880546 9.893257 -0.06629838 -5.599968 -0.23208737 0.2995781 1.990244 -0.8326933 -2.3511863 -4.642175 12.050432 -4.05308 -3.4996529 -6.413939 0.39309984 -0.30117506 3.9005342 1.6355095 2.3493354 0.72091395 -2.3354416 -0.30474156 -2.4577532 -9.035465 -7.1650915 -3.460487 4.7988873 3.5361564 1.0368205 -9.390493 3.2113678 0.6025091 -4.1985207 -2.5799928 -5.38258 -0.71715385 8.748738 -3.7604692 2.0822957 -0.5699014 2.1601756 5.8770857 5.8108816 -0.38432914 -3.9593716 -0.80464816 9.203575 -9.614931 6.8777943 5.605973 -5.0942874 2.6891522 3.7078815 1.3432485 -8.687327 1.8110719 11.059683 5.8703914 -1.4242525 -3.3016205 2.3406115 9.138594 -5.4290915 -2.1304352 -3.8540728 4.1501393 10.104248 -8.253954 -1.6009419 -0.1857388 -5.9925838 2.0938258 9.283937 -3.0020761 -14.840059 3.915157 -2.495561 3.6561768 6.6468472 -0.24444836 1.8528085 -9.500887 -4.782113 -0.06500112 -3.0385675 -2.896325 11.109378 -3.804644 10.323298 6.6129518 -3.6717238 -4.0674477 2.1859329 1.8655037 6.1152787 -2.2486348 3.4092622 -2.6249132 4.5242352 3.148518 -5.398428 2.03667 5.4834023 -1.0626862 -7.7242613 -4.1331444 4.478406 -2.6287503 -6.9587855 4.5630245 -0.12798017 1.5086482 3.1127617 -3.656877 1.966198 -0.106933564 -5.807739 -2.0341096 4.1988115 -4.011603 -1.0460346 -1.4445983 2.7518497 -6.96782 3.0110934 4.0485888 0.20583402 1.0444981 -2.6244354 -1.2409511 5.1133847 2.8648345 -2.6465778 6.486152 0.80558896 -0.80608076 5.4005847 1.4945742 -0.6636416 5.9284215 -1.0327259 -2.736193 4.1492567 -9.336449 -6.4484773 -2.2966406 -6.3456955 -1.7084079 9.674916 -3.0572505 1.4763743 -5.410766 3.2180693 11.0939 2.0805917 -4.266078 -3.2089386 0.47134843 -3.1396284 1.8351707 0.59886885 -2.429198 0.51303065 -5.840795 -4.747628 -0.33204526 1.2151048 -2.4502625 4.5034175 -0.41482675 -4.0172296 1.1055945 0.16765633 5.299188 6.4190636 -0.9507679 -4.260082 -1.2353499 1.3168135 -5.3834662 1.7034701 -7.2753525 -2.0566444 -6.249369 -5.5998387 6.7325826 -6.974344 -0.28821543 -3.7364867 1.382557 -0.9934776 5.7913256 2.8207867 -4.4516306 0.93430346 9.521373 11.874115 -3.5580583 4.7482333 5.557764 3.1069424 -0.98252183 -10.725787 -7.472817 -7.964711 8.78721 6.6645184 -4.6974697 5.3167734 -0.13440193 7.893936 0.23575735 0.6222899 2.163072 9.205889 -3.8763547 3.2200973 -4.7620974 0.3350911 -1.9775403 1.8083904 7.637323	7-hydroxy-2',4',5'-trimethoxyisoflavone is a hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 7 and methoxy groups at the 2', 4' and 5' positions. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 4'-methoxyisoflavones. It derives from an isoflavone.
86583456	1.4435838 2.4724975 0.36559862 -1.3131577 -1.4114807 -5.00305 -1.8550946 0.7110791 -0.034688562 2.0385244 3.4393647 -3.728209 -1.2222834 2.578007 -1.7814572 -1.0864815 0.2918839 -0.15134186 -5.421168 2.8292966 -5.6056147 -4.8358035 -5.94879 -2.8176043 -2.6199608 2.6142983 0.865259 4.296915 0.7217605 -2.5011482 0.9519308 -3.8568313 0.75610614 3.1914887 5.46751 -0.25720838 -0.6254092 2.4474366 -0.7355375 2.2546268 -4.091625 -2.3307319 1.4892744 0.71646 -1.6991225 -0.81522197 1.6838803 -0.5972667 -1.7792232 3.5365388 5.1983676 -1.1447525 2.3299732 1.4737093 2.446003 0.8954717 0.8299765 0.14903629 -2.291733 0.7113904 0.103489496 -1.5978025 -0.83965445 3.2652295 -1.5839301 0.43227324 2.6473842 1.830557 1.7795943 -2.4509706 -0.067026906 2.0230021 -1.1521482 -1.3487883 0.6523835 -1.8891373 -3.2047648 2.922307 0.752535 3.1076524 -3.4505177 -3.347788 -0.3924361 1.7963203 1.7491362 -3.065065 1.8043456 1.0228004 2.679868 -1.1333265 1.006937 1.2420049 -1.4749252 0.38085407 -4.426966 1.5842096 -0.5117261 -0.21665505 -1.713688 -1.8612735 1.4590912 -1.4666115 -4.705504 -1.3625386 2.5541286 0.29819945 -0.706212 -2.345223 -1.4150482 2.3580735 -2.0855865 -1.8344922 0.090788886 0.8209012 5.462496 -2.0805311 0.21863598 -0.35180014 5.223012 2.0242126 3.157047 0.4882153 -4.7174835 -2.4032652 2.7977312 -6.2912583 6.11271 4.552642 -1.1890508 1.840489 3.478065 1.0585115 -5.336131 2.6823268 5.540128 1.694365 3.912528 0.70336187 4.938441 2.6050673 -0.411205 -1.5150669 1.5960152 5.2660294 4.016612 -1.2018028 -0.02939023 4.2800374 -2.1456833 -0.250589 0.07021731 1.6726583 -5.8086233 -1.2012986 1.2171639 -0.71300834 5.554322 1.1907847 2.5193176 -1.4985031 -5.6528425 1.9731263 -3.138254 -3.6435165 -0.26735815 -5.0117702 5.8543234 2.0047987 -3.6415896 0.37108243 -1.3031747 2.8420122 1.7578461 -1.6906575 -0.63433856 -1.450112 2.7995322 3.4907725 -0.74521357 -1.5029912 1.2528317 2.0354133 -4.212626 0.33521536 2.2199297 -1.8693088 -0.30777955 -0.70621586 2.6680527 1.866618 3.3702564 4.5012255 1.3472062 -1.0303378 -3.7947383 2.3501816 1.094928 0.5970172 1.21757 0.7878155 -1.3143828 -1.0125211 1.9889815 4.025109 2.465259 0.60482013 1.6210964 -0.6645218 0.51654345 2.8027735 0.50836724 -2.0295064 -1.0275748 -1.3674684 0.59494793 1.4632238 -0.6564666 -2.154911 -0.20493597 -0.5243 1.5481327 -1.0197477 -2.0502043 2.196093 -3.648054 -3.083959 -2.163577 -1.8555593 -3.302421 1.3786294 0.057728797 0.7173747 0.28996316 0.8110451 1.610136 -0.33820271 3.1538723 -0.17351182 -0.76766586 -0.8559149 0.045646343 -3.0063741 -3.2184832 -0.5649797 1.9742929 -1.7872769 -0.28147697 1.6574676 -2.9288077 -0.5911002 4.339113 2.511903 -0.89747655 3.1253245 -0.51005954 2.1065385 3.3438604 -6.244932 0.27050793 0.47252133 -1.4861003 -1.6714765 0.4002689 -0.4317544 -2.0079968 -0.6389922 1.3986336 -0.25009522 5.399292 0.72398776 -1.201983 -0.42396855 0.7172032 2.4792447 5.9022007 0.13684875 2.1438265 -1.3738409 -2.345242 -2.3177447 -4.232054 -2.3104436 -2.9566 0.8596343 3.7368662 -3.164445 -3.3387375 -1.1690897 4.3421164 0.76615 3.14345 -0.4922214 5.8203707 -2.1909957 -0.012938276 -5.336517 0.45314208 -2.4526148 1.6485852 2.923009	Anticapsin zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of anticapsin; major species at pH 7.3. It has a role as an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor, an antimicrobial agent, a bacterial metabolite and an antimetabolite. It is a tautomer of an anticapsin.
71776677	3.9298184 8.381624 2.9896421 -7.8431544 0.69114375 -8.953911 -3.5109608 5.982809 -4.5517864 4.821114 9.863454 -7.132654 0.3307365 -1.3695066 -0.23651859 -5.00027 -0.7719727 3.992217 -11.961611 1.3807604 -7.7716074 -6.439191 -3.030161 -11.062319 -5.9997787 6.206242 1.9079688 8.591668 -5.9057035 -6.8109236 0.9302227 -5.190409 -1.4245142 6.3167253 9.535296 7.276202 -2.7119033 11.82532 -2.476602 5.6861286 -2.8179626 -6.85493 -1.5720832 -3.3818605 -9.523979 1.6514162 -0.13774332 2.7212546 -2.1799827 5.279642 10.2948885 2.751245 7.4073534 5.949456 7.5931807 -6.7705626 1.5897442 0.091451935 -2.091784 -5.108619 0.5422543 -10.500704 3.4141374 11.578068 4.169243 2.0858285 2.3332012 -1.9171548 4.0916777 -3.1114385 0.84024256 0.34141666 -7.724942 4.0046415 -3.1465838 1.6544135 -5.932311 5.169974 2.1897843 2.316875 -7.384288 -3.1613302 0.055044964 6.2583785 1.6866071 -2.0759642 5.0494595 3.677966 12.452936 -4.4594398 1.175862 4.3978972 5.195158 -1.7405596 -1.5787405 1.396442 4.3705664 0.020553872 4.8552294 6.001852 7.550084 4.4950647 -5.9378533 -2.2354238 -8.079632 1.8830806 -0.5616081 1.045382 4.7898855 9.434439 -7.504796 1.461467 -8.688594 -1.8319132 4.551044 -0.5350614 -4.0262365 3.5104728 7.400997 9.287668 12.961659 3.1286407 -8.559105 0.6072101 6.363703 -15.837565 10.506693 13.434168 -0.31347334 7.9284167 10.564208 -3.5211487 -6.7825017 5.999645 8.903384 -3.087081 5.5095882 0.8380224 15.398743 1.1973071 -4.1721945 -0.23313993 0.7528592 6.6953087 12.571714 -16.523836 -3.2503972 12.781702 -9.182111 0.38089198 3.2377257 0.48101157 -9.727876 2.1932876 -2.9865568 2.9034457 5.842347 11.456925 14.938765 -1.7828553 -10.481867 3.8659453 -6.4167113 -7.907012 7.9545436 -0.5888038 7.533671 7.735905 -7.801257 6.4010067 4.6844096 11.875356 0.1839388 -0.60355514 -3.4573731 -1.858181 16.409918 8.15607 -7.5819764 -13.092326 -0.3189785 2.487508 -6.354969 1.1655684 5.919976 3.8464408 -1.3623375 -0.49877846 6.285705 7.9364347 3.1601913 13.536607 -1.01204 -1.7760864 -0.83370787 1.7709389 3.29355 4.778355 2.8094597 0.75856006 -7.0795918 -1.5968457 4.4055433 5.1554155 3.1675177 -4.2762117 1.0317616 0.2979194 3.412293 2.0443835 -3.1589682 -1.4926121 3.6948578 -7.7204657 -1.0881997 0.6582223 -4.0928316 -0.92917925 10.181194 -2.139584 -3.908182 5.3010964 -5.09663 5.185035 -15.622947 0.4326633 -5.411794 0.40556133 -6.572961 7.5771923 -0.6074987 3.4540496 -4.726281 -3.946383 2.593024 -1.6351669 10.279978 -1.7656003 -5.6498547 -1.3635483 0.9605027 -1.8158187 3.5654411 -5.1864967 6.5712643 3.816337 0.10442326 -1.813854 -2.9028 7.6771517 6.219794 0.20143092 0.72451496 2.9429016 1.6922956 -3.3214006 5.947675 -7.0964856 -5.724861 -3.3301528 3.4785633 -4.8653297 -0.8142712 -4.7708044 5.834945 -0.14801522 1.8687481 -3.6331801 8.427706 -4.906665 -3.7673259 -2.2119994 2.3384006 0.5409728 4.078215 11.798502 -2.2000093 -5.1600246 7.1646447 -1.335292 -3.0801795 -0.48948556 -3.891264 0.17954199 10.317037 2.0375824 1.179417 -1.6364973 6.690283 5.2272305 10.015393 2.278471 7.105265 -3.5774095 3.2762408 -6.682314 0.57921576 2.0174963 5.1427 4.810503	N-acetylsphingosine 1-phosphate(2-) is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as acetyl; major species at pH 7.3. It is a conjugate base of a N-acetylsphingosine 1-phosphate.
6992020	1.0019852 1.8634892 0.74396586 -0.04667917 -1.1336935 -2.7969127 0.872392 1.5131252 1.5818129 1.5452006 1.9765774 -0.70300055 -1.8665606 1.467408 0.92791206 -1.617523 0.56620497 -0.8808824 -4.58157 2.424427 -3.5662692 -3.644981 -3.4164667 -0.42647794 -3.0210135 0.59311 -1.5439584 1.2473514 -0.56048995 -2.6347275 -0.7413272 -0.76545644 0.65185714 1.8454055 3.9913886 0.22637129 0.10812071 1.656353 -0.33738536 0.053219058 -3.0202909 1.0255365 -0.040000327 -1.1403124 -1.0599469 0.48324904 1.7282426 -0.82759416 -0.546539 0.7313959 3.446558 -1.8495287 2.417484 0.21574146 3.5118375 -0.06571613 -0.75788516 -0.48885652 -2.1181579 -0.09927203 0.6923981 -0.7394214 -0.15098004 1.4155055 -0.13457958 0.923741 1.476239 0.8910593 1.2709901 -2.0515358 -0.12852332 1.3013434 -3.7241278 0.5672615 -0.20663625 -1.0133216 -3.9286952 1.4382045 -0.09541436 0.95692694 -2.21314 -1.5356903 -0.9592279 -0.21696052 0.4057867 -0.6618537 2.390793 0.28480566 1.6222085 -0.36454734 -1.0967298 0.18579005 0.21869078 -0.69301844 -2.0067143 0.648749 3.1489773 -0.34738904 1.7723014 -0.44691756 2.6648078 -0.17934407 -1.8621583 -0.23778214 -0.01796583 0.023434564 0.25185943 -1.2846625 0.87462986 2.2823355 -2.7642694 0.3249342 0.23455746 0.13358814 3.2402933 0.29112202 -0.40444565 -1.698168 2.304875 0.7922535 2.2460055 0.13425392 -4.0366735 0.29022446 1.0340261 -4.1465116 3.829821 2.5218704 -0.9169332 1.7915517 1.2371826 -0.28093335 -3.4400256 3.0659072 3.4293776 0.7952766 3.060587 -0.61543584 2.8566513 1.9135189 0.19079733 0.39318 -0.604511 1.5268537 3.6419382 -1.6556318 -0.926113 4.613961 -2.2247775 0.06187489 2.0042717 0.805391 -3.0719454 -0.54969674 -0.27858156 0.99663466 2.5239122 2.3846617 2.0967007 -1.1739423 -1.7284852 1.612411 -2.3199482 -0.13123809 0.8902633 -2.3708367 4.1053033 2.0762725 -3.4176903 0.50436723 1.9245574 2.9071367 0.578782 -0.09141496 -1.1373624 -1.015717 2.6683164 1.9002881 2.6772296 -0.58588505 -1.9182081 0.91791946 -2.0847304 -0.923856 -0.9831544 -0.6914362 -0.5196406 -0.12667449 1.0193712 0.349806 1.2336252 3.1692224 0.6833214 0.69505703 -0.75064915 -0.06635575 1.3293544 -0.6518143 -0.7489774 0.06535882 -1.8944023 -1.0233535 2.4543412 4.17594 1.6233243 0.8634087 -0.5495543 0.08963056 1.2604508 2.2030206 -0.3889128 -0.710042 -1.0478407 -0.6954366 -0.95708776 0.3314836 0.80979675 1.6780899 1.7112467 1.1452587 -0.6131458 -1.6390164 -0.37893414 1.5156624 -1.7328914 -2.3617766 -1.0186888 -1.0767254 -0.10317792 0.031971395 -0.4546683 2.1703305 0.8099506 0.57600796 -0.012199804 -0.7652812 2.0390246 -0.9715602 -1.2362587 -1.1984848 0.70876807 -1.2295182 -1.3940127 -1.0402786 2.2504768 0.34157628 1.368238 0.04496562 -0.2638591 -1.6905962 1.4997613 0.16144615 0.84136796 1.0615877 1.1021421 2.062855 0.17721981 -2.3709707 -0.9320306 0.017255284 -1.1775758 0.5819115 -0.1803121 -0.36454815 0.84412783 -1.0140474 0.21543804 -0.30404347 2.3810532 -0.1739675 -0.45473784 0.43178156 2.2385752 -1.2745699 3.1193428 1.0030547 1.1074032 -1.9366509 0.12591371 1.1186054 0.5688352 -1.9649882 -1.2219989 0.91337436 1.878152 -2.3718414 -1.194552 -1.2694782 1.57487 0.66101146 2.0040088 -0.27581412 1.7744976 -1.882416 0.9950376 -1.6398697 -1.1834613 1.0309037 0.28463748 1.2756932	(1R,2S)-epoxypropylphosphonate(2-) is an organophosphonate oxoanion obtained by deprotonation of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid. It is a conjugate base of a (1R,2S)-epoxypropylphosphonate(1-).
21580076	2.2067418 16.244673 1.4212341 -6.4621344 -0.11764467 -18.817907 -11.092602 4.12066 -3.6035664 14.071712 11.144297 -13.643737 -2.9795837 7.5031614 4.9272885 -6.5799503 6.8359585 5.758112 -30.320826 7.1558557 -9.551909 -16.325676 -6.008989 -14.99317 -9.560991 13.307363 1.3206497 20.394306 -3.982312 -15.384034 1.0157703 -11.5972185 -2.69994 13.282741 24.024996 7.6832123 -8.638354 22.98121 -1.961994 6.763007 -8.072923 -7.630967 2.9293826 -7.2810497 -14.882052 -2.191835 -2.1297548 6.7951446 -2.6917627 21.676731 17.49557 3.1744578 17.531313 6.3406053 14.139044 -6.064782 -1.7376329 0.71867406 -3.320523 -5.623322 3.244944 -18.229849 -2.309116 18.609295 2.7074344 -2.1634607 5.5628705 5.885435 7.7558823 -12.670398 1.4362563 4.1472473 -13.180352 6.456448 0.42966288 -4.2176623 -12.056984 19.684563 2.9272094 6.8195796 -9.5781355 -6.408718 1.3628626 12.4931 7.724757 -1.3865753 9.458032 3.2418056 21.455221 -17.17852 4.5795355 7.537195 12.045544 -3.0939066 -3.6856089 -1.8838011 4.648035 2.809458 3.226812 1.1880927 7.906066 -0.36117357 -17.058867 -1.8807076 -2.412166 8.010574 2.4665434 -3.4262762 3.4772944 16.083181 -11.13973 2.748021 -13.671372 -5.4446797 10.360694 -1.5796133 -5.9031715 8.385295 14.353925 14.7558 22.663382 2.2900565 -12.971018 -4.5616465 15.827712 -37.07674 24.979483 21.932125 -8.887601 19.444212 19.102768 -6.284743 -13.395642 13.180825 25.988062 3.100529 11.008123 5.2445226 23.865091 14.259827 -10.357524 -1.7294674 1.207942 10.629003 27.696903 -22.176615 -9.324175 20.963474 -18.534355 1.5195144 10.362158 -1.4582903 -22.299591 3.2788973 -8.97684 6.575595 18.512074 18.666132 31.41952 -9.513666 -26.807484 6.673308 -11.81087 -12.282699 15.652963 -1.9012201 23.632753 18.342793 -16.951157 8.833203 8.467772 18.199009 3.7938807 2.4572775 -1.746658 -1.8124068 22.633858 13.246178 -13.594184 -9.431916 -1.6846706 6.394438 -15.316868 -1.1290398 11.973004 -0.0806838 -6.5670614 0.5602226 8.5928335 11.088357 7.3356586 20.51059 0.6634587 3.5311828 -0.045799702 7.448804 10.02959 11.865329 8.0409355 6.407949 -7.7952647 -7.1734996 7.2830944 13.011939 6.932947 -7.8610544 1.4220853 -5.919094 0.7571415 3.394138 -4.105736 2.6290967 7.497915 -18.018856 0.72821283 2.2258792 -7.91715 -5.965437 12.253177 -11.646831 -3.6219397 4.774607 -11.305981 12.334742 -28.162407 -3.1196752 -13.631283 0.501319 -6.6205106 7.096628 8.875866 6.723383 -1.9073523 -11.640323 -0.42847583 2.4114258 27.255928 -3.2833128 -16.43614 -11.186742 -5.8415537 -5.979102 -1.4900753 -3.9405246 5.5676665 2.9941075 1.7261231 -4.416842 -7.841773 7.579324 15.315389 4.821021 -9.120844 5.9118676 10.959102 0.7854253 16.088146 -16.486513 -15.748693 -6.7456355 -0.63884753 -12.615446 -3.9895015 -4.864962 4.005587 -3.1372414 7.4583635 -8.342375 14.548998 -5.0889974 -8.654602 -2.832969 0.53926885 3.7014318 11.276234 24.039171 -3.0536876 -7.465302 15.136423 -5.2320437 -9.548305 -0.16313213 -1.7804761 1.946966 18.693068 2.0702293 -3.5121362 -6.559227 17.613192 11.485163 7.4524717 -0.076794535 22.839645 -1.8223169 8.828708 -16.379414 10.92944 -4.100117 6.185234 12.017611	Arabidopside B is an arabidopside in which the glyceride moiety is acylated by cis-12-oxophytodienoyl groups at positions 1 and 2, and in which the and in which the carbohydrate moiety is a beta-D-galactopyranosyl group. The cyclopentenone moiety of both acyl groups is cis-disubstituted. It is an arabidopside, a beta-D-galactoside, a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol and a diester.
131708348	8.759079 20.963938 6.8954496 -9.74212 5.3240304 -26.210373 -5.6440716 15.658782 3.313389 13.33169 18.985352 -17.334377 -1.564422 7.670666 4.698081 -11.114991 3.7038963 -1.2061014 -32.99836 12.605482 -24.245497 -19.502827 -18.203722 -18.555048 -18.240276 8.782277 4.5881543 18.789146 -9.310897 -16.644922 -0.64435816 -4.1341953 0.5226114 17.235483 20.681118 9.735582 2.1658223 19.966566 -1.4707534 7.7238264 -14.185308 -2.4464989 -4.6852403 -8.917196 -18.542595 1.2166054 7.880501 0.4115482 -4.202287 9.545538 24.059591 -0.43647695 13.266544 11.3703575 19.599255 -6.1554337 4.7522507 -1.983875 -9.3536825 -12.337612 4.4202075 -14.712628 10.45766 16.337967 -1.6621614 -0.26493144 8.999888 1.8723009 4.710393 1.5214016 -0.16828202 7.936852 -21.022182 7.21238 -2.8401744 2.037013 -19.09643 7.8193545 6.2198462 7.1392155 -10.162197 -10.772977 -1.8261198 9.5137 3.1951504 -4.0616646 14.065849 9.5939665 19.30539 -8.956223 -3.597068 -0.6260472 5.611053 2.9201949 -7.554954 3.2336023 14.74924 -0.5905161 5.413453 4.8835096 10.795027 9.282661 -11.304523 -2.262684 -3.6384025 -3.6030707 -0.66517705 -0.74773943 6.848398 23.379303 -19.534359 -6.1571565 -13.752532 -2.2630327 15.981819 -0.2821242 -3.0840423 1.676886 15.75442 14.149929 20.900202 -1.4698081 -26.64729 -0.7189485 11.969032 -25.032743 30.08312 19.15659 -1.675511 20.171537 15.92061 -0.8324613 -18.954525 19.067978 25.14919 1.0789218 8.074459 0.32679313 29.644426 13.519435 -2.8171806 -6.61249 3.11944 17.710323 28.760416 -25.644135 -4.6788564 26.766018 -21.522455 2.9664354 13.858067 1.6300993 -24.777348 2.2553144 -4.947115 4.568379 18.873947 21.88812 23.882074 -10.417122 -14.85787 3.4052033 -20.796963 -13.348732 9.902685 -11.909095 28.557165 12.583391 -19.324524 0.19228892 6.5291967 15.335267 10.08337 -6.4382696 -0.28062958 -7.674592 26.575474 13.2715025 -2.4062142 -11.2559395 2.1398652 -0.08527638 -8.495257 -1.7132701 13.091805 1.1063019 -3.4439151 -1.9005505 5.5950565 2.6191401 14.649924 15.925268 1.6977704 -4.1482387 -6.9578443 4.2660184 3.356719 -2.2521226 -2.6075444 -2.2332492 -9.55671 -9.927515 12.11631 18.476046 2.9598258 2.421856 3.3789327 -1.7722094 14.304698 13.989678 2.9418943 1.2166648 0.28421593 3.5233717 -1.2161078 11.807806 -6.5603924 7.1624146 14.499432 -0.8553858 -3.4763267 -8.123503 -9.249172 8.2419815 -21.343687 -10.575701 -4.793723 0.43597445 -1.3897136 0.38269532 -0.77218705 14.366442 -7.2588105 -7.7020807 4.1769047 1.3188633 19.7047 -5.2089014 -2.4654965 -4.6492496 6.942175 0.28219283 0.6148058 -7.625851 14.380197 -0.77538157 2.7845454 -6.9169188 -4.721683 0.06546403 15.080253 7.7530885 5.3067803 1.2440541 -2.715147 7.364355 5.516159 -19.424257 -5.031402 -2.9701588 0.11492586 -8.602686 -3.2543302 -3.9285944 8.208964 -2.6404843 6.081663 2.9411304 12.237212 -7.7279005 0.338694 4.295216 13.039731 -0.5173 24.367218 6.0523024 -0.27688485 -13.956239 1.7623149 2.3814633 1.7653339 -7.3837852 -9.699498 1.5525702 16.85238 -7.7051473 -0.94521934 -7.083086 8.940098 -3.9383383 19.516783 1.4528253 16.971924 -9.43485 2.9729402 -20.09854 -4.109217 9.00842 7.0893064 8.512094	2-hydroxy-3-methylnonanoyl-CoA(4-) is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methylnonanoyl-CoA; major species at pH 7.3. It derives from a 3-methylnonanoyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methylnonanoyl-CoA.
24403	3.3073878 3.5824103 2.8256207 -0.6145488 -1.5071702 -5.1838756 1.3147522 3.9464672 1.7365533 2.8741102 6.3333845 -1.3807194 -2.0279353 1.3632159 0.7013829 -4.2143564 -1.4334303 0.6775379 -5.057716 1.9409075 -6.123613 -4.4066873 -4.163391 0.15494755 -4.6791563 1.087763 -1.3787023 0.89884937 -1.6424862 -2.5279624 -2.669403 -1.92924 0.87968415 1.3796308 4.7815137 2.2090478 1.8117194 1.9289031 -1.1554015 1.8784392 -4.541496 -0.7477658 -2.2094076 -2.2174993 -1.7648672 4.491986 3.8710108 -1.3885845 -3.318134 -3.2245083 8.559277 -2.1593454 3.9587588 2.4024248 4.9666204 -0.76651895 -0.5013634 -1.524781 -4.836789 -1.6925411 3.6518245 -1.5779055 0.9565244 0.04370755 1.84503 1.8833954 1.8221645 -0.23547047 1.7357764 -2.4327052 1.2175721 2.0046358 -6.4850807 0.1649026 -1.2338299 -0.37540138 -4.9186435 -0.2958129 1.1247264 -0.6719526 -0.07394551 -4.8934584 -2.8029547 -2.2042878 -1.7724411 -1.3495866 3.8261933 4.0157104 2.248191 1.7558515 -0.42465854 -1.2877356 -0.26072752 -1.9772171 -3.706037 3.136405 7.1206026 -0.5688567 3.1817827 -0.66643417 4.581909 1.3046839 -2.6378448 -1.6394507 -4.110091 -3.0184314 -0.99359274 -0.48799503 4.3077273 3.6392722 -6.038594 -1.3861896 0.93090534 0.25063857 5.0950174 3.3173137 -0.9941316 -5.0585113 2.0468185 0.018515974 6.9736776 -2.4985166 -8.190345 0.4974864 0.49189836 -3.9156551 4.59219 4.489841 0.66864204 2.9014893 0.6537924 1.0282674 -2.9173894 0.48537642 3.7838597 0.48257008 7.22627 -1.7290924 4.0066576 0.6199619 0.3940432 -0.50363314 -0.6181443 2.9710116 5.3323894 -2.8831236 0.48443964 5.9215302 0.00047969818 -0.16634858 2.822013 1.3387097 -6.816142 -3.6790295 1.3615876 1.7444636 4.4729905 2.5881028 1.520096 0.75638247 -0.42468813 3.0869172 -4.1733556 -1.0780019 1.6414686 -4.4354773 4.00028 0.6707453 -5.6520944 0.31610054 4.029252 3.7608879 1.3211435 -2.3498688 -0.040546775 -1.4412624 5.064814 2.381221 6.4335732 -1.3137752 -2.123015 1.1275488 -2.6760464 -1.7367778 -2.6254523 -1.3744946 0.4174481 -0.11733633 2.607041 -0.5976924 0.64420825 6.385214 1.8506118 1.073476 -4.864306 0.5506755 4.0618773 -1.5141904 -4.065008 -0.6524386 -5.1908007 -2.1376317 4.4501767 6.1253934 1.0867974 1.6173742 0.37275663 2.1686673 5.1979218 4.998682 -1.8561925 0.0021142885 -1.5120426 0.9446949 -0.44899082 -1.9948273 0.57854176 2.479914 4.986005 2.231049 -1.4938583 -3.6485906 -1.2926584 2.8529658 -1.2587088 -5.211732 1.0308619 -1.3164674 -0.46241626 -1.39002 -0.8501364 3.842057 0.058117926 2.4500585 0.30765888 -3.0028634 3.1139584 -3.5424962 0.13076472 -1.377687 3.4020858 -1.1055317 -1.806096 -2.6949782 5.598984 0.91494864 -0.43072408 2.3918116 1.0799379 -0.08400041 1.3214865 0.71650434 2.0080037 1.2194258 -0.034818873 0.78689396 -1.0423273 -3.3164904 1.1392624 0.87557435 1.4595054 0.81649333 2.8322551 -0.49005082 1.7644343 -1.7141459 -1.099449 0.0069482476 2.2260742 -0.7825515 2.0849283 2.7225971 5.6283765 -0.37060374 5.0536256 2.623498 3.6419628 -4.5003076 -0.7322948 2.214198 4.2419124 -4.5423245 -5.561948 -1.4309952 4.014251 -3.2196794 0.35006237 -2.350015 -0.5385184 0.8345712 6.2157097 0.5973723 2.0455737 -3.4245262 0.54885525 -1.119624 -4.3306975 3.7674122 5.5580726 0.76353353	Sodium diphosphate is an inorganic sodium salt comprised of a diphosphate(4-) anion and four sodium(1+) cations. More commonly known as tetrasodium pyrophosphate, it finds much use in the food industry as an emulsifier and in dental hygiene as a calcium-chelating salt. It has a role as a food emulsifier and a chelator. It contains a diphosphate(4-).
74441473	0.7299794 8.048098 -6.359061 -2.304666 1.9541734 -8.829678 -13.232214 4.8454027 -0.032921135 2.4809523 5.900868 -9.866046 -4.9801927 14.021076 0.040861122 -1.3538326 7.9263334 0.75870746 -12.409025 9.09431 -10.364506 -3.432093 -4.390907 -9.11545 -1.5518386 -1.7187694 1.2227434 6.917544 0.06449722 -2.8231165 1.0014355 1.2529473 4.2274213 8.244898 1.9911463 2.9265223 8.0111265 4.608237 -1.7471412 -4.08013 -4.1473203 1.9011465 3.4861271 -4.837277 -3.3499541 -1.7589579 7.0241637 -5.9839387 1.4190072 2.1400962 7.657394 0.87617856 3.9579988 4.227643 -5.4456124 0.25057408 -2.4868255 -7.1488485 -5.713889 -3.1644323 3.1521907 -0.20481403 -1.1464801 2.5305154 -3.5971463 0.5127486 0.724666 2.8078556 0.011027575 5.2435956 0.019563843 1.3024107 -1.1118993 -2.3751836 -3.659979 -3.9065557 -1.3959596 10.102849 14.323151 7.894502 1.9246866 -8.1517105 0.8507057 3.6682038 1.1630943 -6.0196757 1.6371479 1.5433639 12.853845 -6.3359394 -5.4417915 -8.835074 -0.6284591 -1.0924789 -2.864584 3.6778429 -0.1160094 -3.5062485 -8.125672 3.5262158 -0.84199476 -7.607846 -7.7468147 -2.0136395 5.7014265 3.2152495 1.0606967 -0.70200884 -2.6801429 4.8677745 -3.9608774 -0.5646882 -0.60778606 -2.225543 10.432343 -9.644615 1.0931097 4.0601125 5.113979 8.584321 6.9904284 -5.1220036 -10.535326 -1.4243575 7.0253124 -5.3058352 12.873183 7.3739214 -1.5924826 3.5416481 8.39614 0.5514119 -15.752111 5.448963 16.194323 5.5452456 2.5778685 -4.369802 4.499963 9.2350445 -2.395111 -1.1000588 1.9068415 7.5158086 10.22413 -7.6913953 -6.1914535 7.524989 -7.657542 2.5088186 7.7865934 -4.3348866 -10.849057 2.0732946 -3.5146878 -1.7936926 10.780725 3.643853 1.8493541 -7.6407824 -2.833511 -4.057501 -8.769435 -2.4813893 2.6812594 -10.948519 14.850613 0.8057426 -4.4798684 -2.1738558 -1.7782052 -5.072559 14.138731 -4.2391996 7.208372 -3.89536 4.486967 0.8600614 -2.5115604 4.478011 10.011589 0.4517585 -3.9725394 -3.5957017 9.042613 -2.7744927 -7.4851494 3.3922768 1.8364455 2.629757 13.430091 -2.3818095 -1.2613896 -3.1991134 -6.9570494 -2.3416665 1.0539535 -3.656176 -1.6460037 2.6117764 4.9821854 -5.3979926 -0.12123443 2.134316 -0.90331346 5.686246 1.0862179 -4.814345 7.8382683 5.429712 -1.4731022 8.866116 3.3490152 6.853686 10.660779 2.9288507 -2.0632443 0.9035205 -8.18256 -3.8706784 5.318632 -11.73653 -9.773656 -4.858654 -8.769428 -3.3557253 4.0169225 -4.3517423 3.3274362 -3.271216 0.84032714 11.333313 2.8134038 -3.1599457 -1.5322006 2.6944606 -1.4054914 5.2732577 3.4079587 -0.31769437 2.198025 -10.4640875 -9.579914 5.619717 -1.2960637 -4.0347285 6.508504 5.744717 -8.875632 -0.1605848 7.955446 7.8460827 9.43068 0.27714175 -8.848366 1.0523404 5.614393 -10.8633995 5.365545 -8.7812805 -4.0559106 -2.6208978 -6.1277533 6.184533 -11.381121 -3.0927606 -1.8104737 -1.0373241 1.1219678 4.1457086 5.7000327 0.16417141 1.9127818 9.374713 16.240454 -6.122207 2.2181811 0.7648444 -4.8129253 -3.3609989 -9.252724 -4.2617345 -4.871605 6.275923 2.8516366 -5.675061 -0.23420076 -3.1348538 2.5977483 -0.89673346 2.0397575 -2.039402 13.121318 -5.645518 1.8701929 -11.419872 2.466652 2.2147272 1.7130136 6.5067058	Tosufloxacin(1+) is a racemate comprising equimolar amounts of (R)-tosufloxacin(1+) and (S)-tosufloxacin(1+). It contains a (S)-tosufloxacin(1+) and a (R)-tosufloxacin(1+). It is a conjugate acid of a tosufloxacin.
6922967	-1.875035 3.3634596 -0.3816464 -1.7526481 -1.344238 -2.811665 -4.074874 0.37182835 -3.8704264 0.9128645 3.4110868 -2.6810913 0.8508 2.970227 1.8551913 -0.47000146 -1.4791458 -0.3351562 -5.0116806 2.6906085 -4.0731897 -1.0562727 -1.4492738 -2.843327 -1.729697 0.24956527 -1.2218622 3.510501 -0.5420203 -3.169077 0.41315395 -2.7104254 -0.011296585 1.1598918 1.3045933 2.3112555 1.5039233 0.6530567 -1.4133394 0.34933752 -2.650427 0.14405449 0.30121693 -1.5371475 -1.7169397 -1.7571812 4.0175114 -1.2810355 -0.7876763 2.1623425 4.333142 -0.1388066 1.305108 -0.09210427 -0.39979476 -0.5804792 0.41633776 -0.62732303 -2.5447454 -0.28127962 -1.0204607 -1.0432029 1.5808758 3.5572615 0.1594883 1.7207066 -0.078198 -0.8547067 -1.2113323 1.0428972 -1.2145674 3.9837337 -2.2376072 -0.06275208 -1.200817 0.2543043 -1.6011261 2.7022352 1.5913242 4.5486846 0.53540385 -0.11456247 1.447629 0.95379794 -1.482515 -3.1409588 2.7088518 -2.265111 5.3028755 0.96078306 -1.1375474 -4.8616004 -0.22707742 0.42638257 0.59056056 3.1459491 -0.9683007 1.0434554 -3.8040662 -0.38956067 0.37710917 -1.4088092 -2.2059824 -2.4106743 1.6968799 -0.23375963 -0.60782427 -0.49822754 0.17036137 0.11695984 -0.39095187 -4.785123 -3.372475 -0.8063078 3.0172415 -1.5786152 1.2996075 1.1307591 0.38263834 1.7146198 -0.14282513 0.4414936 -2.7950673 0.7028601 3.286092 -3.9144993 2.2551522 3.7884905 0.34923035 -0.564736 3.69828 0.096030734 -4.3207107 0.6256348 1.6914027 0.4455316 -2.2816677 -2.9981089 1.3636556 -0.19485807 -2.2575257 0.6705127 0.1563841 1.9676898 5.046059 -4.6923895 0.15910842 0.22568733 -2.785261 1.4046261 3.2106638 -3.3362646 -7.788642 1.899813 0.53802246 -0.24465719 1.8266166 0.27952784 0.4141265 -3.9050257 0.21569122 0.035744853 -1.2896827 -2.4496343 1.732952 -0.31879684 5.0553346 1.7862628 -0.64176583 -1.3158185 -1.2185807 0.5162095 1.8246255 -0.16498852 0.7306322 -2.2227225 2.794118 1.1191909 -4.5656195 -3.8429317 3.0634534 -0.009737115 -2.3485992 -0.06782691 2.191251 0.50523376 -3.5332894 2.3489926 0.2910708 1.131536 2.8410242 1.1282446 -0.93946266 -2.2405105 -1.2755122 -1.1815614 2.025075 0.5125048 0.3414387 0.033318974 1.4843919 -2.9725742 2.8626375 2.1151204 0.84270257 -0.3228523 0.16221812 -0.85242903 3.104049 1.3752024 1.1255293 2.1059494 0.16981615 1.119169 1.0430417 1.4700419 -2.0393684 2.982019 0.48835403 -1.3138723 2.2860591 -4.4712453 -1.5549024 -1.2700051 -5.566303 0.1676791 2.3236685 -0.24718374 -0.7581882 1.0372944 1.2417094 4.93026 1.1378396 -0.681309 1.7481954 -1.8594508 -1.6276544 0.4030847 0.33183277 -0.23707436 -0.24294594 -1.6238953 -0.14953926 -0.30472186 1.0141658 -1.0412517 -0.590268 -0.3819092 -3.6520033 1.4352524 0.9519419 4.0280805 3.1860294 1.1292448 -1.8040302 -0.41004077 2.0089025 -2.3435752 0.40693495 -0.70910823 -0.7506207 0.1540588 -3.085657 0.434376 -2.4241266 0.022842824 -0.45963204 0.30643523 2.4122884 1.5712998 1.5700512 -2.4018905 -1.2338871 2.9350157 6.332734 -3.0288105 2.3897207 2.6002822 -0.51167554 -0.90022284 -3.4773915 -3.5954995 -3.8670275 4.7392383 4.724412 -1.2444682 0.5512413 0.9757166 2.536565 -0.05244357 2.1398227 0.880211 3.9554045 -4.7888494 -0.16588318 -3.6881893 -1.4622272 0.59635913 0.700096 1.1269966	(1S,2R)-ephedrine(1+) is an organic cation obtained by protonation of the secondary amino function of (1S,2R)-ephedrine; major species at pH 7.3. It is an enantiomer of a (-)-ephedrinium.
123909	4.917554 20.712091 3.2005715 -6.249125 4.758747 -26.39671 -1.5178225 14.401231 6.301054 11.955335 14.294266 -14.4185095 -1.2118939 9.062618 5.4819174 -7.0762763 7.5420604 -2.0806837 -33.386955 15.933758 -20.309502 -18.206448 -19.234886 -15.503005 -16.937332 5.4461484 4.4310384 17.029943 -6.76855 -14.33421 -0.20280728 0.40960258 3.698065 16.72998 19.065945 8.29416 3.9924169 17.110962 0.5637506 4.163963 -12.829213 3.0559673 -5.293115 -7.662182 -18.84579 0.09730486 7.9463515 0.6222455 -2.5267355 10.255099 20.228357 -0.45707303 10.2545 10.949316 18.551853 -3.3538656 3.03332 0.15814745 -8.056282 -13.131501 4.270792 -11.736351 12.236053 16.666431 -7.9660196 0.03767085 7.320832 3.1393056 4.9578857 4.660089 0.9712316 9.509388 -21.552519 7.7829146 -0.89971685 1.6280656 -19.041624 8.42377 5.2936754 7.8729067 -8.572108 -9.443957 -1.5478989 9.804649 2.2767892 -4.556837 10.715778 7.0026307 15.8801365 -9.294822 -5.1698427 -3.4816072 5.7886934 5.652165 -6.6846023 1.2328992 14.311059 -2.7823834 3.6353147 1.739346 9.733625 7.7289934 -11.972943 -2.596484 0.33436313 -4.389823 -0.9470601 0.17042303 5.410311 20.969286 -17.115015 -6.63617 -11.433825 -2.3021433 13.403917 -3.61587 -2.375937 2.7581708 12.649043 13.018245 14.880621 -0.8699576 -25.210485 -0.83727664 10.536955 -19.590437 29.547058 15.306996 -4.672324 18.925655 12.601945 2.7781534 -19.16406 19.40104 27.116774 0.82891667 6.7354994 0.4433735 28.118853 16.128746 -1.4945699 -5.8329453 3.9225628 16.548903 27.754738 -22.721617 -7.3924136 25.11494 -22.393076 4.1724534 15.4486475 -0.64683783 -24.115788 4.377184 -5.8568954 5.3056474 20.75358 19.773672 22.506706 -12.404727 -13.868683 0.84169877 -21.602114 -9.781433 5.888857 -12.637246 32.141132 11.207984 -15.95585 -3.5418417 5.36535 11.261641 13.071986 -5.79313 1.1327288 -7.107733 24.719816 11.0813875 -2.3314219 -4.3188753 2.3004441 -3.719693 -7.8757477 -0.6835943 15.273526 2.0783546 -2.313812 -4.021968 2.938909 -2.0372818 16.879335 11.02616 5.5229173 -6.4832773 -4.717764 7.117865 4.0659475 -3.8941357 -3.2632961 -2.9494162 -8.55377 -9.650716 12.214104 16.832542 1.4638867 3.9458785 3.8069143 -3.1130261 12.966265 14.017689 6.047456 3.9338121 -0.95955724 5.135284 2.4244385 12.906481 -6.5596433 8.406877 12.938001 -0.7183978 -3.7691882 -8.968493 -8.44095 8.819454 -16.24617 -10.54675 -6.388386 3.704587 0.9807511 -1.5097579 0.41804296 13.505674 -8.100013 -4.6294565 -0.21155775 2.1859848 16.268896 -3.980787 -3.6252213 -5.8106956 5.660316 1.5360621 -1.9738297 -4.4189534 11.483904 -4.0929036 0.556509 -8.902822 -4.4259906 -2.7147708 15.019767 8.536848 4.3546257 1.2320079 -3.560446 8.468797 4.042521 -19.92001 -3.6855912 -0.74049634 -3.625673 -9.2707815 -4.6457367 -1.8007702 5.140298 -3.6936126 9.848603 3.3786235 8.556048 -7.4831643 0.708056 6.13828 12.53694 -1.5033736 23.430239 4.3211946 -3.2049062 -13.332729 -1.8003919 1.8375702 1.1313854 -6.47003 -6.9814754 1.6275423 12.462484 -11.315697 -0.4118812 -5.8241224 9.002023 -5.9489408 15.606351 -6.1032596 15.737875 -7.823615 0.37481546 -18.003656 -3.9977481 7.5012403 7.793488 6.955578	Methylmalonyl-CoA is a member of the class of malonyl-CoAs that is malonyl-CoA carrying a methyl group on the malony side chain. It has a role as a human metabolite. It derives from a methylmalonic acid. It is a conjugate acid of a methylmalonyl-CoA(5-).
46878413	4.2228713 12.8073435 1.308629 0.171958 2.6407936 -19.751604 -1.987941 6.7702336 10.280939 6.401186 6.0866585 -7.936042 -7.622813 12.266351 2.8783362 -2.693175 4.7612157 -2.654912 -23.755726 10.612565 -9.942837 -13.809601 -11.967272 -3.796923 -10.864299 2.5890431 -1.975646 9.363713 -1.1614966 -8.21003 0.14460951 -0.38815594 1.956588 8.206141 16.82282 0.8782768 0.067615926 7.7853107 -0.79373056 -3.7574365 -10.552118 5.6630435 -0.66857684 -2.954866 -7.390045 0.3149074 4.0064435 1.4176482 -0.89033294 8.499998 12.365379 -4.3605933 8.37947 2.2767859 12.24736 -2.139525 -3.6060052 0.71097535 -8.314744 -3.6239724 5.0223856 -5.623725 3.1591034 7.144489 -4.5499945 -1.0351672 3.9141164 4.3426447 3.1184669 -5.657645 1.6851344 5.228834 -13.296862 5.3762527 0.21424046 -1.864819 -15.378928 10.976984 2.278433 4.271757 -6.418389 -9.437282 -1.6334643 1.8321582 0.4300577 -2.122794 11.171641 4.415596 8.701915 -5.9475045 -2.1877198 -2.8337967 2.3412726 0.43994945 -6.4282627 -0.36706498 10.2174 -1.1170669 3.2252965 -3.1558921 6.64528 1.8842696 -12.203551 -1.44197 6.2387037 0.869462 1.8707576 -2.9323866 2.439056 10.301542 -10.72807 -1.7732142 -0.57155335 -1.547765 16.842928 -3.956485 -1.9836615 -0.19099952 12.052979 5.8379064 11.799788 -1.4376813 -17.248014 -1.9445562 8.045621 -17.089672 18.40114 10.438449 -6.5630355 12.142294 2.8557847 3.854412 -14.500182 12.995578 21.43761 3.1340854 9.984459 0.37651145 12.794543 13.670618 -1.2001873 -2.7467067 0.9830435 5.519668 20.668821 -5.4120164 -4.737108 19.953049 -13.5711355 2.5024002 12.019986 3.2748187 -16.204065 -1.6928294 -1.494467 6.261628 16.18854 11.931663 14.263667 -7.99154 -11.553401 0.07131314 -14.724198 -3.1470573 3.6802123 -7.4897666 25.411343 7.6433487 -11.841371 -2.0595634 8.539491 8.041933 8.490885 -4.4267197 -1.1675537 -2.4363074 14.128035 6.8200355 4.8922696 2.964823 -5.822191 1.9001211 -8.005636 -2.96756 4.0622873 -3.4616942 1.7364978 -6.2408104 2.1908545 -4.013563 9.599199 6.0563154 3.0905879 1.297295 -3.9676208 6.3596954 2.209526 -2.6929007 -3.4391017 0.94113016 -3.5065687 -5.904714 6.7833724 12.809849 8.106247 4.236303 -0.35657147 -3.401309 5.866962 9.2175 2.7119257 0.03408792 -5.974541 3.05935 -4.770301 7.6055927 1.3187498 3.9386666 5.182149 -4.725019 -3.098101 -11.160372 -3.2562864 4.8844514 -6.3960147 -10.043157 -7.285881 -3.0882044 3.7366366 -2.6127658 2.1630197 6.3450375 2.3837628 1.6020731 -3.4925833 -0.3378893 12.616802 -2.1867943 -6.1369033 -6.5826826 0.74465954 -4.5578666 -4.5034647 -1.8510869 8.103038 -0.21704714 2.335946 -4.0106206 -0.24619907 -3.4542825 6.372608 5.15464 0.19284856 3.3458924 4.40884 10.921071 -0.26250833 -14.135725 -5.672316 0.75017124 -5.255172 -2.0438483 -0.6415837 0.6325152 3.5528505 -4.964703 3.435819 2.0965943 5.3851185 0.116901994 0.5346478 4.348571 5.8132725 -4.7369466 16.585403 9.630853 3.1293564 -10.692771 1.9347228 5.4074726 4.872353 -9.013663 -3.4204328 0.6065085 6.591633 -10.645045 -3.1379578 -8.6588955 6.597409 -0.6561483 2.9806294 -5.0615025 15.546735 -5.161284 3.3108318 -11.954256 -4.8337317 0.54844284 3.0348778 6.3373284	CDP-abequose(2-) is a nucleotide-sugar oxoanion that is the dianion of CDP-abequose, arising from deprotonation of the two free diphosphate OH groups. It is a conjugate base of a CDP-abequose.
446313	5.7909904 4.2359786 0.5820757 -2.0899892 -4.512613 -1.4423648 -2.224075 4.175905 -2.4582207 7.7815127 15.020397 -6.9888945 7.303564 10.532563 4.396082 -4.858222 13.305727 -0.42392853 -15.585577 5.414627 -6.898825 -5.7783613 1.4225969 -9.002229 -10.05556 -4.4726954 0.67336786 13.414474 -7.78985 -7.906842 0.16294359 0.6958878 1.9517578 12.64732 8.512782 6.787757 5.8477473 4.8696513 0.96759 0.46339568 -1.8367966 2.5269136 -1.4526104 -11.721798 -4.041828 0.281097 11.963871 -5.7099957 0.5794727 4.2923656 11.265199 -0.3692727 5.4316454 5.5816097 4.473142 3.3680158 -2.16631 -6.7099166 -5.0786185 -4.9202075 2.9187496 -8.3690605 3.8989105 13.741515 0.07467407 -0.3609158 4.1546283 -0.52576154 4.652241 2.733162 -1.4479928 2.5791886 -9.26271 5.862654 -0.22928536 3.105828 -8.998883 6.85087 7.0019865 4.574127 -1.4176843 1.0815188 1.4081125 4.900571 -0.6639133 -1.8044951 3.4483151 0.035645 13.118485 -4.835195 -3.238075 -2.0878122 5.5449266 2.9560246 0.8802599 6.101582 10.245083 2.10845 4.399544 4.1414156 3.1667583 0.37698376 -1.5046095 1.0982587 -4.2600517 0.4054975 0.3964215 -1.616143 2.4271672 11.591132 -8.177479 -4.626182 -10.985379 -5.631649 -0.67979956 2.4075148 -1.9051955 0.5047095 4.3160753 6.0531673 5.3202233 -1.1831937 -4.6078844 -3.2136104 4.8693953 -12.254848 10.887006 7.9843597 1.6222334 12.434255 7.509996 -3.552346 -12.875896 5.5245185 8.009509 2.3924541 1.7318385 3.6529467 10.566645 8.624948 -7.553882 -1.5508401 -2.6325161 4.118715 14.362556 -15.403713 -5.5740585 10.25725 -9.268378 5.2420297 4.2331457 -4.0560045 -16.287943 6.352637 -3.304091 3.1302729 1.7359153 9.914598 8.570378 -7.4774084 -4.8430576 1.4061718 -10.461422 -3.0783353 4.169327 -2.3737023 13.395962 11.72095 -9.963632 -1.7974604 6.2877116 10.966957 3.5342805 0.85016733 0.57445383 -5.491604 14.252148 7.41782 -2.773433 -0.051592708 6.1964426 -1.416466 -4.744908 -0.15140982 4.9306393 -1.2379427 -4.932554 2.6241808 -0.87566656 0.38606372 3.500102 5.523918 2.3512187 -3.6950245 5.702184 3.3330846 2.056422 -6.847817 -0.7719867 1.7714806 -2.2164314 -5.1365194 4.0958586 4.739671 -4.270522 3.3738933 -1.8551798 -3.9181309 5.284587 5.265634 0.3331189 4.2052994 0.8335364 0.95963526 2.984295 5.5152383 -3.2500715 7.1169004 8.301272 2.9832888 1.0324806 -5.461305 -6.034484 0.18152809 -12.860404 -1.5864141 -0.64456725 -1.5150919 4.006709 -3.11571 6.310212 11.700298 0.16951476 -4.303602 -1.3511815 1.4871267 2.9546783 -0.15127586 0.68658483 -3.8397756 2.6056209 0.18628787 4.5086794 -3.1204038 0.9365752 1.6871105 5.21566 -1.6285024 -5.139522 2.4598656 1.9186822 8.407324 9.550297 -2.0900183 -3.7915385 -0.16873327 -0.28221527 -5.932748 -0.38913518 -3.7105236 -0.51090366 2.4024184 -10.159594 -4.1727567 0.22117041 -1.4093775 3.7826982 -0.4220698 6.5078897 1.8288827 3.6789129 -4.2832804 5.2300167 2.4735832 9.7755165 -3.2114403 -1.2629939 2.6968517 4.774096 -1.1200632 -7.4049535 -5.4074626 -13.538221 5.574506 8.050787 -3.1718574 1.5144941 -5.323333 6.745959 3.5475383 8.286931 2.7522418 10.181268 -6.201713 3.795546 -7.6223187 -3.1794763 8.981321 -0.6183385 4.0283365	SR12813 is an organic phosphonate that is the tetraethyl ester of [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonic acid). It has a role as a pregnane X receptor agonist. It is a member of phenols and an organic phosphonate.
65132	-2.9268234 4.707393 -3.8525927 -3.3249166 -1.49276 -7.2499247 -2.9075978 4.383637 -2.0365372 2.2038286 5.0263767 -8.300654 1.1452997 5.8075113 4.20917 -3.268307 5.719211 2.4837651 -12.08884 4.2680883 -3.6035926 -6.405798 0.7429279 -8.384504 1.9821067 0.9002515 -0.35202384 9.192685 -2.8063402 -7.9288664 -2.751211 0.014490396 2.69663 5.3771434 1.1214463 6.888363 -0.8938483 6.5693984 1.5155016 2.3574183 -2.9666698 0.35933232 -0.6828084 -8.589047 -2.0789866 -0.37421757 7.0474553 -4.196795 -0.35294536 5.09249 7.2387886 0.074091 3.649672 7.4975824 -0.9238609 1.3951328 -3.5612001 -5.0880594 -3.1730049 -2.0493724 -3.2235847 -2.2315242 -0.5780401 3.5885525 -4.105761 1.6802676 2.3179677 3.4691339 -2.3985584 6.9086246 3.851929 0.5353336 -3.3869658 0.84637415 -2.8748655 -4.9218082 -5.777205 8.512276 10.840772 10.15317 -0.47319016 -5.9845357 -0.72442937 2.2544103 0.67807513 -1.6245537 0.51312447 -0.13994664 9.019491 -3.525701 -1.3440515 -3.6528306 -1.6200399 1.4707466 -0.011082061 2.4130626 1.2196821 -1.7919447 -3.5463297 0.3033144 -1.3582021 -7.278379 -9.627765 -3.77596 3.67527 0.23454946 -1.3488961 -2.9660108 0.5414078 1.3314997 -5.1939225 -2.9274395 -5.9399767 -2.4869115 5.7735405 -2.6610112 2.188019 1.7921858 0.7774136 9.198212 5.1834164 -0.3931108 -7.4255557 -2.9719496 8.485506 -7.5392814 8.235331 6.3593864 -3.1569216 3.6581204 7.9632897 -0.8124604 -10.483081 2.5004454 12.203595 5.6062503 -1.5577216 -4.2323694 8.432159 8.114888 -6.375496 -1.3489277 -3.3077028 5.421863 10.009412 -9.120059 -3.9865189 1.9029404 -7.36723 1.8651887 10.827173 -5.8283906 -17.183485 3.5728269 -2.6598597 0.935974 9.299774 2.3581307 1.6452756 -7.3269353 -5.556674 1.2360454 -5.7870026 -3.0105119 6.314885 -5.963375 14.308699 6.8151274 -3.3850067 -2.7322466 0.015451498 -0.18486765 8.348837 -1.0283482 1.4995859 -2.966056 9.436629 2.8346014 -7.0922704 2.0825036 6.8399315 -3.5964763 -10.088019 -2.7367072 4.9284434 -0.15341686 -9.202856 7.732699 -0.916356 0.38743502 6.6871552 2.509647 1.7395661 -0.716517 -7.4913116 -1.9802122 6.169895 -0.44723853 -0.3815513 -0.8625932 -1.539607 -10.292702 2.3308854 4.8576126 0.83674926 -0.30237502 1.8072336 -2.5032902 4.9393725 2.5112627 -0.38092697 11.625523 3.3781974 0.34051275 7.4893665 -0.9904603 -3.6296933 3.4098184 2.7851727 -3.1669753 0.13269813 -5.1142282 -5.913702 2.4089332 -9.129866 -0.9042911 7.2308187 -1.1226559 1.8146157 -6.0205336 5.6263614 8.698928 0.049072806 -3.6995192 -2.0455427 2.1893926 -0.6784793 -0.34545285 0.14658417 -2.2756035 0.007352289 -6.755393 -7.6554623 1.1406943 1.1553233 -6.928678 4.7260184 -0.51364154 -4.5782847 0.99188685 6.362114 4.5637937 3.4180944 -0.30042493 -3.4233294 -2.6632226 6.448152 -5.9109607 1.9624867 -7.3758 1.8412178 -9.51967 -4.5363894 3.424427 -4.2576494 1.2043543 3.7026765 0.52490425 1.9278107 2.3026123 1.5875422 0.49051535 4.366609 12.318449 11.878712 -0.67641544 1.0892513 2.3252068 -0.21299699 -3.847864 -11.71897 -7.4082346 -3.743608 4.907836 6.1449947 -5.5632553 5.1073093 -1.0200897 8.217563 0.19908603 3.1041007 -0.6213046 8.34933 -2.8875222 2.2692883 -7.9538403 4.983886 1.1163287 6.6043763 7.166629	Alizarin complexone is a dihydroxyanthraquinone compound in which the hydroxy groups are at C-1 and C-2 and which has a bis[(carboxymethyl)amino]methyl substituent at the 3-position. It has a role as a colorimetric reagent. It is a dicarboxylic acid and a dihydroxyanthraquinone.
15119530	5.2036657 6.1671853 -5.0331287 -0.5490283 -2.7258444 -1.8861495 -8.219856 1.4711022 1.0310903 6.4394083 2.1565654 -2.3787735 1.3769919 13.671188 1.9485619 -0.76760757 7.5536156 -1.6107954 -5.3381944 5.2142444 -3.835 -5.588333 -7.93337 -0.970003 -4.5544686 0.8489971 0.76320434 9.281752 0.4172642 -2.8259158 1.4362698 -1.5972347 0.08928093 4.7081714 6.5125217 -0.7886565 2.1021984 2.069058 -3.966766 -1.2172935 -2.2899141 2.4596562 9.723007 -0.29255563 0.021655247 -6.8691883 3.0851655 -4.147189 -0.13184164 2.86492 5.9701514 -3.47064 4.2807255 0.97626305 1.6692826 3.4198167 0.053099416 1.1695633 -0.36004618 1.4755596 3.922946 -2.8667824 -4.6120715 5.6768627 -1.0514649 -0.8466393 0.8249196 4.289802 0.6724297 -0.56851906 1.28044 1.867498 -0.6591093 -3.2191553 3.2863896 -2.2746253 -2.6281576 6.501185 5.914676 4.6882367 -2.5588064 -1.2610192 3.9797888 5.272285 1.1812193 -3.8329625 2.1406193 -4.8523293 9.496322 -4.995382 -1.0331546 0.7072488 -1.2130986 1.9289241 -3.423638 1.8587065 -0.039974328 0.53447247 -3.2714615 -0.78543353 0.4569987 -8.031927 -6.2697086 0.06396487 4.3369474 2.1235085 -2.1720018 -4.1027155 -0.8191191 0.18175378 -2.6781864 0.5894422 0.9036042 -0.4543789 4.0813184 -3.8941782 -0.14296943 -2.0961132 5.8226533 4.0192213 1.8991039 0.7763553 -1.2900512 -2.859898 5.3976016 -7.0078473 5.8344517 -0.09772837 -2.4385643 5.716154 3.407745 2.0342314 -7.677484 0.8452194 8.663596 2.2970996 2.5219998 3.118027 3.2221093 7.287169 -1.0038667 -2.1749337 -1.036267 3.9896784 1.9338443 -3.0085647 -1.7842578 2.7441614 -6.334968 0.20051035 -1.3312311 -2.9610794 -7.2481894 2.9204037 2.7897255 -3.3274748 3.9513516 3.3653224 0.27089146 -3.974389 -3.9367468 1.7947661 -4.2663937 -3.2348955 -3.064574 -0.80214417 3.442068 2.3718088 -2.7311802 -3.2893057 -1.9802825 1.4073745 2.3696363 0.37190872 -0.39295405 -1.6642886 -0.9668334 4.7804475 1.8224384 4.686206 1.5478641 3.9739618 -2.990017 -2.2523263 2.8012626 -2.9431596 -4.7546496 1.1146879 1.8548778 1.6804539 3.9636273 2.3638382 0.95962363 -1.0396705 -2.4967241 0.6068826 2.4600556 -1.8822744 2.1741495 3.1758885 2.49174 -5.4794674 3.1742277 5.315208 0.62144005 1.6689739 1.3058511 -4.377945 2.8701568 3.0501308 2.301529 1.4254392 -1.2954159 -2.7212982 -0.08592635 2.3794985 0.5615407 -2.0963347 -0.7476639 -2.558981 2.893828 -3.7803216 -2.2829278 0.8496188 -2.3994627 -5.0244923 -0.28817272 -2.3564074 -0.20971003 0.32615298 1.2831753 0.06172526 7.3032055 -3.194688 2.535748 2.1411707 2.125747 0.6278418 1.0914923 -4.9393535 -3.076678 -4.7390747 -4.614538 -0.4138311 -2.086446 -1.6908855 2.51126 1.6651162 -1.8645799 -5.2537847 1.6109638 5.784896 0.27537268 1.5140986 1.2292435 3.1037216 6.131937 -4.1714287 0.2301999 -1.605419 -4.5294194 1.6476562 -4.8335066 -2.7678971 -8.585936 -2.9941022 1.7656478 -1.8593187 1.0528442 2.5652125 -1.1330909 0.26240027 -1.8360835 5.8304 1.2395941 -6.4268913 2.271437 2.9416885 -0.17280582 -3.4988723 -10.267574 -1.8528013 -2.5557332 3.294406 1.448286 -6.19994 -7.1070857 -0.077681005 3.8634326 2.4223344 -1.1121769 0.24578413 7.9404364 1.269784 -1.4964023 -7.7452326 3.936628 -3.1857705 -2.6281276 5.3360276	8-epi-inunolide is a germacranolide that is (3aR,5E,9E,11aS)-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan substituted by an oxo group, methylidene group, methyl group and methyl group at positions 2,3,6 and 10, respectively. It has a role as a plant metabolite. It derives from an 8alpha-hydroxygermacra-1(10),4,11(13)-trien-12-oate.
5460678	-0.84913397 2.4346945 -1.2695185 -1.9544399 0.18584535 -6.751859 -3.0547051 3.3971484 -1.4248521 2.5047183 4.714412 -3.5860646 -0.8651052 2.2685323 2.475986 -3.3984303 -0.80232 0.25664532 -5.075876 2.3127522 -5.128047 -2.295551 -0.46942505 -4.0320883 1.0801804 -1.1563355 0.070280425 3.211143 -3.4753518 -3.0262582 -2.8026547 -2.67988 0.76340234 3.316222 -0.5379715 3.4309604 0.61241364 2.126017 -0.19679436 1.1831068 -1.8788968 1.1157448 2.3638706 -0.36792332 -2.3142066 -0.36013478 5.4043713 -2.7554467 -3.7173688 2.325863 5.0628347 1.3410339 3.4892948 3.6314847 -0.6086749 0.7670943 -3.140136 -2.805354 -3.3577673 -0.28558534 1.7577262 0.101554185 -1.2946074 -1.5742228 -2.8955574 2.1933088 1.1782576 0.6793338 0.14037961 1.3880237 1.8919555 -0.3812678 -0.71098566 -0.36966267 -3.1126163 -2.3920932 -4.12024 2.5439339 4.519531 4.6267123 1.7105976 -4.141092 -0.48361677 -0.30168128 -0.9492116 -1.0705945 -2.0029182 1.846251 2.5152345 0.6380886 -0.6392198 -2.5986366 -2.6269915 1.8646182 -0.6401102 1.342888 4.1905327 -2.0205476 -4.3820987 0.7867227 -3.1455164 -1.3151163 -4.108585 -0.23879445 1.2270877 -0.35720992 -1.4140217 -4.1225886 1.5502515 1.2250748 -4.8935823 -1.370104 -1.1277016 -2.397455 4.07624 0.20534375 3.7386742 0.34554547 -0.35286343 4.899956 2.7245703 -2.2245321 -3.459807 -3.6985404 3.8947608 -1.6252166 3.7452404 1.793942 1.3395554 1.53304 3.1149154 0.16471365 -3.3423858 1.9664679 1.8576568 1.6047888 1.6568241 -3.7665436 1.5982149 2.483123 -1.6582265 -0.8030307 -0.13503958 1.0403064 6.6814547 -1.539502 -1.4874185 2.7335222 -1.3415297 -0.16481838 4.8881345 -4.0431724 -3.0785277 -1.8449961 -0.08696777 -0.2929627 2.270958 -1.3807366 0.055192396 -1.5424665 -0.5079368 -0.24340072 -2.7174292 0.30047613 2.899337 -3.839136 5.040308 1.1770322 -4.3891845 -1.6441289 2.3491678 -0.2541461 3.833589 -0.090856 1.3382151 -0.72611487 3.9404333 2.453218 -1.138329 -0.8227353 4.1911774 2.765912 -3.355047 -0.3480423 0.48862162 0.75826746 -3.672939 2.5351374 0.14337026 0.53533685 5.5620894 1.2603415 1.0606207 0.7953582 -4.583027 -2.6867864 3.5285165 0.6839035 -1.470676 -1.8464718 -2.6393633 -7.815688 2.3023381 4.6183996 1.1775916 1.9303265 1.6258067 -0.35504037 4.85225 4.367546 -2.948471 3.1996505 0.15045777 1.5985625 3.448688 0.21278386 -1.5493715 -0.50642365 -1.1212704 -1.5835195 0.2938544 -3.855009 -5.4940352 -0.46469042 -2.9748628 -1.5463784 4.109315 0.20880389 1.4307 -1.1877899 1.0651226 6.8413076 -0.1827259 -0.39913154 -0.6150316 0.030584812 0.06919047 -0.64943594 -0.2645622 -0.646496 1.3126781 -2.7234058 -2.3050132 0.3104633 -1.4462487 -1.6774994 4.879735 0.45245206 -2.726404 0.60244644 1.3537556 4.1846385 2.4209814 -0.38225347 -4.410724 -0.0061451793 1.7531905 -1.5394876 1.1130067 -3.9600313 0.70672935 -2.1892347 -0.61530626 2.2024388 -3.1608472 -1.5672355 -1.7932819 2.4188054 0.63786536 3.0306184 1.5236753 -0.6694617 2.0891633 7.375453 6.423522 -2.7279189 3.1292517 1.641829 0.7095784 -0.73958206 -4.6027923 -3.8105428 -2.7955766 3.9875278 4.2795696 -3.3030355 4.2060266 -1.104077 3.4620025 -0.13916333 5.4201875 0.053095527 4.337886 -1.8003896 0.41080308 -2.5473547 -0.056064434 0.8059774 3.390727 3.1776075	4-sulfonatobenzoate(2-) is a doubly-charged sulfonatobenzoate consisting of benzoate having a sufonato group at the 4-position. It derives from a benzoate. It is a conjugate base of a 4-sulfobenzoic acid.
46924818	0.6365397 3.4745927 -1.6628927 -2.3440776 -1.4199219 -4.078187 -3.5385294 1.7126683 -3.6110694 2.5870504 4.4388733 -5.7601676 0.7396847 5.384678 -0.7302732 -0.90341675 1.5003011 0.8256782 -4.5616264 2.892041 -6.22348 -2.873723 -3.2701929 -5.2450647 -1.2900356 0.45007047 -0.1418341 7.7439322 -1.3991963 -2.991417 -0.42602465 -3.3076155 1.1924714 2.500883 3.2288651 1.8657159 0.6222182 1.5684602 -1.6403168 3.3616762 -3.6647573 0.28076726 3.9834914 -1.5997846 -2.4773772 -2.2120826 5.1206245 -1.9481487 -2.3060474 2.5222054 5.8167276 0.42181712 1.1448683 2.2932324 -1.0978794 0.62497467 0.31270108 -1.762165 -2.4610863 0.25165996 -1.5813427 -1.1463183 -1.5910381 3.0768518 -0.37063393 1.6285547 1.274657 1.2292362 1.5323687 -0.80294967 -0.6296706 3.32822 -1.1302392 -1.448318 -0.7953596 -2.2713964 -2.6974797 5.717084 3.0922348 4.739055 -0.8687445 -3.9837432 0.30151334 1.7711031 0.8362513 -3.012399 1.0503852 -0.64276654 7.021673 -2.7428114 -0.32895434 -3.0776937 -2.3230982 1.2807077 -2.4157805 3.1647277 -0.74120533 -0.37682766 -5.05149 -0.46658057 -0.15672463 -3.8029478 -5.230147 -2.5428574 3.4678762 0.746288 -1.8373494 -3.8090322 -1.4009904 3.9539666 -3.149197 -4.191779 -2.7572474 -0.67698467 5.257675 -2.4637475 3.4128757 -0.061298236 2.5395968 3.689876 1.1373453 -0.2706164 -5.015139 -2.1249032 4.892704 -6.048864 5.51208 5.7907004 0.5606102 1.5765911 5.373797 0.66299695 -6.962355 2.267635 4.382123 2.433096 1.0138503 -0.96204054 3.6412804 2.2288609 -1.8374752 -0.42838666 0.23838553 4.5560956 5.4633226 -3.3165288 -0.9657201 3.2249496 -2.7088292 1.0653143 2.1005373 -2.3551571 -7.3737087 -0.013800114 0.06215973 -1.5914245 3.7180169 0.5565773 1.3946239 -3.8207586 -2.6602693 0.805421 -3.8187182 -4.024682 0.16547805 -4.6455374 6.713561 2.39199 -2.0082793 -1.9238384 -1.9753684 1.2329812 3.414657 -0.2521606 0.2305871 -3.58769 1.8151691 1.5590075 -4.1468325 -1.1173971 5.670868 0.56573313 -4.076765 0.19147396 3.7684457 -0.85395706 -2.8205705 2.3795588 -0.2550828 1.6858116 5.9533887 1.8934377 2.20747 -2.7439754 -4.1259346 0.15872927 2.6434808 1.7393471 -0.20791113 0.06160733 -0.9936813 -4.049183 2.2742417 3.629824 1.999077 1.6942899 1.3864418 -0.86617285 2.1450012 3.1826572 -0.119820654 0.79794264 0.30628002 0.5740311 3.5325694 1.4266601 -2.9588563 -1.2181942 -1.4109677 -0.6187373 2.9759116 -4.541072 -5.1644773 -1.1230992 -5.3754697 -0.7935871 2.7502034 -1.5551656 -3.0467439 -0.9095094 0.23563671 4.0799828 0.906322 -1.5472807 0.16094579 0.8294066 0.79727 -0.30175465 0.8937018 -0.8816262 -0.6396061 -3.4523537 -2.6786964 0.6159776 -0.65695566 -2.4905202 2.0457346 2.3812416 -3.5434356 0.35034963 3.6491392 4.254104 1.4049706 0.93156475 -4.067035 1.5114964 4.22836 -3.9560513 0.8987188 -3.3324752 -1.6166024 -1.6789739 -3.150066 1.320136 -5.213234 -0.82988155 -0.4341427 -0.20255546 3.506083 2.0829 0.5490479 -1.4803842 -0.33723235 6.241631 7.898359 -3.3841228 2.0427601 1.2815342 -2.3790138 -2.8574817 -7.720043 -5.8026342 -5.2440524 3.8196783 3.6469698 -3.3984778 0.09768948 -1.0116965 4.8093815 0.27025902 3.1020186 0.03759619 6.3062253 -2.3826485 -0.2784629 -5.30032 0.48500136 -0.8699239 0.49432355 4.115162	Loxoprofen(1-) is an oxo monocarboxylic acid anion that is the conjugate base of loxoprofen, obtained by deprotonation of the carboxy group. It is a conjugate base of a loxoprofen.
52997	-0.4081311 6.3114543 -4.3486166 -6.249187 0.29836538 -6.761144 -7.253706 4.147692 -1.4728124 2.8041854 8.227949 -6.650879 1.9609914 7.554727 3.8653646 -5.5230427 3.045523 -0.69803333 -11.799198 5.956807 -4.9966254 -3.56345 0.7900959 -5.982005 -1.7579423 -2.7591538 1.326833 6.652953 -4.592025 -5.9685593 -0.6713115 -0.30104652 1.5286622 9.083008 0.9632957 7.6875496 1.4728857 4.4767 2.188371 0.10048393 -1.00997 4.1310487 0.323484 -3.9043493 -3.9302087 -3.3697803 7.6338377 -4.3307276 -1.2864916 6.859259 7.209219 1.3947802 4.614243 5.8246856 1.1050317 0.65539896 -2.2774549 -2.5710957 -5.4787984 -1.6818025 2.4750373 -0.64154315 0.5682136 1.7746792 -5.5824885 1.6403495 1.088736 3.8066 -0.3509575 3.5295308 2.206834 1.613903 -6.7591 -0.73845243 -4.6905503 0.10239367 -8.214161 5.902978 8.339113 11.251898 -0.2696055 -5.2029247 0.5729267 4.143101 -1.5181535 -1.2029182 -4.0682387 0.14664152 7.749159 -2.64222 -4.968319 -4.573479 -1.5762918 5.12568 1.2668668 2.6145265 4.873483 -0.91924894 -4.981347 2.627844 -3.6523046 -4.960692 -6.5796275 -1.0069351 2.2438598 -1.0330038 -1.3401413 -7.315764 1.1078628 3.7784328 -7.5534854 -3.1726222 -5.652803 -3.6929104 5.3742824 -2.3203435 5.07403 4.616696 -0.9851888 8.422712 4.9997954 -3.9351096 -4.940287 -4.654859 9.616769 -5.812339 12.269658 2.0994897 -0.36923435 4.765581 7.041745 -0.060201988 -9.095884 5.958273 6.408982 1.2538939 -1.2363371 -4.530356 5.6174736 8.99922 -3.9405906 -4.14299 -4.680789 2.2946343 9.834821 -7.568554 -5.4391427 4.9986534 -8.120507 0.5854212 8.062035 -4.3145385 -8.989951 1.7917559 -0.59129673 -1.7505105 3.9871213 0.1009077 2.8040004 -8.134043 -2.9546742 -2.204113 -8.452496 -1.1437633 5.392182 -5.627108 9.891228 6.2148986 -5.7207966 -3.0192308 1.9157645 -1.1199044 6.866223 0.28534865 2.9525914 -2.8020413 6.9382896 4.9032288 -3.874221 -1.9226358 6.9305983 1.617542 -2.5203788 1.0989151 3.6586707 1.7468721 -6.970473 5.0950627 -0.80112875 0.67051417 8.919846 -0.3425843 0.6454648 -2.6550124 -3.3407152 -4.970024 2.1663678 -1.5800018 0.1574957 -2.8653502 -1.0153682 -9.537794 2.9824445 6.0158386 -2.0595114 4.2168965 1.4599618 0.6180833 8.91858 6.0523767 -2.9609218 7.6099677 2.4229026 5.17347 5.6157994 4.088155 -3.0646627 3.181491 -1.9283419 -0.87665564 1.1562892 -8.344405 -9.484967 -0.84900683 -7.141365 -0.62125033 7.7095637 -2.8659616 3.2017205 -2.2797658 0.36604035 11.78451 -0.9041319 -4.9672546 -1.1100247 3.6079803 0.24952033 0.08673864 1.4583129 0.27372795 2.1279812 -3.4150648 -2.7933967 -0.69535553 -3.1256638 -1.7807564 6.781887 -0.38154456 -3.9375985 1.6928738 1.725111 5.54329 6.667832 -2.0886126 -7.188674 0.46781513 3.6081889 -2.6583476 3.305487 -6.430841 0.03463386 -3.2504385 -5.0705156 4.973484 -4.8707337 -0.5437391 -2.3710597 3.8106356 1.151591 4.0917706 1.916724 -1.6633773 4.366526 9.463645 10.077031 -8.419947 3.6168265 3.4117937 2.6966689 -0.4088791 -8.427478 -5.7669625 -2.9729106 8.024617 6.4857106 -3.2766771 6.6681614 -1.3184834 4.29851 -3.9807649 5.9184294 -1.823645 6.7961826 -4.8569803 -0.39917892 -6.4003944 0.3686409 3.7552047 0.50155365 4.264737	Sulfometuron methyl is a benzoate ester that is the methyl ester of 2-{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoic acid. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of pyrimidines, a benzoate ester and a N-sulfonylurea.
49792013	-0.7465445 20.919382 1.4692284 -40.69128 -4.5758877 -37.95143 -2.7941325 15.961797 -20.298079 5.685559 17.200209 -30.591557 2.949913 -15.675237 -7.1964192 -23.550005 -0.7317426 -3.41565 -28.578081 18.791899 -33.653168 -25.995323 -12.11307 -34.06966 -16.635094 13.064203 24.969421 19.587461 -17.732203 -33.175373 0.30016956 -18.209187 0.41360313 34.271336 14.194007 23.84049 -5.429321 23.747131 -0.9827638 42.74624 -13.421214 -0.91259265 -4.6355844 -4.472662 -45.306026 -2.9759161 3.4764302 11.074261 -13.503828 29.06282 27.814157 14.560037 6.624848 24.310946 23.274466 -3.1574988 22.518227 7.7528954 -2.2500322 -11.387669 2.7157419 -21.49261 29.302122 22.068655 -23.573326 17.078037 23.255346 11.919485 3.8993359 0.8542715 1.7846504 28.56614 -35.52143 -0.2500493 -16.250954 -5.705691 -24.584745 -1.8077828 7.861405 28.003172 -34.61737 -24.924654 -14.95486 29.133177 24.317976 -16.686682 1.3259345 20.66834 31.830679 -2.535928 -4.767612 2.5253785 -4.3251724 24.35981 -3.920773 9.456977 5.214726 -3.8853114 -19.359585 10.356333 11.774013 3.94101 -22.52721 -20.909988 -0.30764553 -12.373549 -20.076546 -3.5016096 -4.145585 34.50347 -29.727377 -19.359537 -31.763851 6.1632347 7.7629266 -11.416588 10.126229 26.428953 6.733566 29.912104 17.923174 -3.9191043 -20.15211 -4.400309 24.71762 -38.35603 47.29571 46.32407 -4.4413533 17.086857 46.64746 2.6221983 -32.59331 31.100897 29.922758 -11.926932 -10.534731 -5.1255417 57.66375 -0.077748895 -9.75056 -14.197749 7.6523914 30.341536 40.064236 -50.902763 -8.682507 23.15894 -29.961168 0.022398032 10.511999 -6.9998507 -24.51851 14.838471 -4.757072 -5.8867607 31.912851 19.187721 38.87493 -21.776896 -46.933697 0.9718435 -20.608435 -29.156345 11.366362 -28.76234 49.53795 19.4124 -25.271315 4.323526 -10.423629 25.783926 12.265089 9.631804 -4.1734138 -17.952585 52.20494 46.849453 -48.92956 -54.062374 29.065187 -6.9656777 -23.43447 22.48875 28.484858 15.63809 -14.621822 9.973946 15.914583 28.715328 36.895412 31.65092 10.427527 -22.000906 -11.07774 0.70942885 20.93618 19.12055 8.646322 -7.0669208 -21.479559 -17.266302 11.715418 27.84343 -7.1518393 -13.226398 24.414215 17.054373 20.280062 20.806734 9.053415 3.378907 7.7779193 -9.98633 17.34777 16.566978 -37.156185 -5.6749206 18.526846 2.114786 5.4157534 15.805715 -24.986017 13.57124 -43.19394 5.2155857 -7.5590234 17.062809 -32.15355 21.43692 1.6510892 8.489746 -36.034115 -18.761377 14.371449 13.768378 21.904928 -0.53137773 -8.477408 4.4494715 16.035616 3.8175726 -4.058622 -6.417609 10.6853895 -17.69371 -0.38085708 -4.764706 -23.410374 12.625519 37.84672 14.526452 -4.940834 16.848848 -15.606809 1.3306038 39.35356 -10.306516 7.2281175 -11.413122 7.1453934 -30.13328 -11.602742 2.8972967 3.8066332 4.775123 11.411708 15.416331 31.86669 -18.85535 -10.818896 0.95904356 15.799131 22.500696 32.00603 -7.0371685 -8.551271 3.2644596 -12.078377 -6.842221 -27.22495 6.572314 0.8655393 13.891372 30.604961 0.8441566 3.2758467 6.134384 19.741268 -8.898766 48.66094 -9.481013 27.418287 -16.607862 -9.119377 -37.09665 5.916182 0.17552486 24.100142 16.418213	N-Ac-Asp-N(6)-lipoyl-KATIGFEVQEE is a polypeptide comprising the 12-amino acid sequence KATIGFEVQEE where the N-terminal lysyl (K) residue has an acetyl group at the Nalpha-position and a lipoyl group on the side-chain. A component of the inner lipoyl domain of the second enzyme of the pyruvate dehydrogenase complex (PDC-E2), to which antibodies are raised in the autoimmune disease primary biliary cirrhosis. It has a role as an epitope. It is a polypeptide, a N(alpha)-acetylpeptide and a lipopeptide.
23582824	-2.8228908 8.244963 -5.66663 -1.9921572 1.4306343 -5.639285 -9.101698 3.3569818 -3.4086618 2.711457 5.6127863 -8.039883 3.3493223 11.0590725 4.2151 -1.6579095 1.9439938 4.2708836 -9.618493 4.1341558 -5.184296 -0.9927747 0.91532695 -6.249083 -0.78077966 -1.4306195 -2.7973933 6.373548 -4.087182 -5.9276276 -1.3407401 -0.13872801 5.186198 4.11036 1.3702114 4.8822975 2.488601 1.5728222 0.1164508 -0.38169408 -0.19216248 2.5983262 2.4072251 -4.2461286 -2.4459178 -3.0335815 9.048207 -4.2929506 -0.64315176 -0.91130126 7.4749794 -0.20745844 4.943357 4.8835926 -4.569229 -1.3953635 -4.0897675 -6.125813 -4.3700805 -0.84915584 -2.217072 0.9416248 -1.6923121 2.067722 -3.2026174 1.9116983 -1.2852654 2.0580735 -2.110305 1.578395 0.9312146 3.6588225 -2.0909343 -2.1514232 -2.5213373 -1.1694428 -7.5629272 8.29594 9.745301 9.83009 5.019256 -4.270086 4.4973807 1.7933403 -3.3899846 1.1539412 1.7612613 -2.8847246 8.458909 -5.243789 -5.1275096 -8.163648 -0.35248795 0.19775249 -1.1975785 1.6668173 -0.1286037 0.11416645 -6.6576004 -0.37040564 -4.4715047 -6.0267363 -6.3435707 -3.875805 5.5669084 0.7779948 1.5146211 -6.1172543 0.5979519 3.549573 -3.5285852 -5.7490993 -6.725355 -5.4493055 7.3042912 -2.9805412 4.079669 1.7137319 3.1359224 7.0486712 3.8092408 -4.6668434 -8.546669 -1.5202379 11.846124 -7.883241 9.643129 5.5609016 2.355203 2.6807513 5.1543107 -0.73973924 -8.566018 -0.5579863 10.746493 3.4440713 -1.0300342 -7.3129005 0.6689648 8.072498 -0.961422 0.755788 0.11993145 5.1734715 9.681523 -5.608603 -2.4563913 2.358386 -8.069254 0.7977973 10.575886 -4.806436 -16.378082 1.610865 -1.6486404 -3.909163 3.2836084 0.15326554 1.2259265 -10.408886 2.5689952 1.1117144 -8.210952 -1.3396721 6.996051 -4.767306 10.470928 3.7326837 -1.3504224 -4.4289603 -2.314196 -2.2562423 8.751672 -2.8462892 3.976636 -5.0655117 3.0065224 -2.417691 -2.5591931 4.1270967 6.44529 -2.10142 -5.3265915 -5.592139 6.0332503 -2.9968815 -9.168607 4.977598 -2.8578386 -2.6966417 14.06581 -1.2763442 0.3261193 -2.4706044 -5.3055296 -2.4678915 4.109585 -2.649358 -1.8292273 -2.2861488 3.8048155 -11.262849 1.8205897 2.4595218 0.8511418 5.5050397 0.1405369 -5.772276 9.828366 2.301872 0.5068933 11.105031 7.0701823 5.9414763 7.433847 2.884328 -0.9714451 3.573348 -3.3134308 -3.5240598 3.876786 -14.555998 -8.1175585 -6.0259023 -8.607126 0.5211627 9.050556 -6.9633293 3.177374 -7.1162314 0.6346955 11.317188 5.8387933 -4.5462165 -2.82572 0.57843274 -2.6989732 0.5780411 2.8850992 -0.9068784 1.1066489 -10.769388 -6.2432003 0.18817408 -0.31977 -2.9209497 6.850627 1.6306515 -5.341375 1.8201741 5.054002 5.8985386 5.071166 -2.01355 -4.9118967 1.1670369 6.248817 -5.4433827 -1.2278422 -9.346723 -0.7285682 -4.055272 -9.542084 5.997237 -9.293467 -0.48475826 -2.6657078 0.99852157 1.2237467 6.198829 2.2675939 -1.4614527 2.4853094 10.573912 11.2854395 -5.311292 6.0853744 6.6949925 -1.0298312 -2.7756834 -8.630593 -8.94839 -5.4831085 9.140626 4.291035 -4.135561 3.7241623 -1.245111 4.080725 -1.1027246 1.0948176 3.116316 6.5454106 -3.1927881 4.1129503 -3.2036977 2.6079447 1.9237275 -0.046002425 2.980081	GSK1059615 is a thiazolidinone that is the 5-{[4-(pyridin-4-yl)quinolin-6-yl]methylene} derivative of 1,3-thiazolidine-2,4-dione. A PI3K inhibitor It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of quinolines, a member of pyridines and a thiazolidinone.
6992002	0.499426 1.45226 2.949346 -3.0307865 -1.3882293 -4.882421 -0.1419192 1.6895386 -1.4484662 2.313278 3.577049 -2.656627 0.4086433 -2.3099837 -1.7460562 -2.8323576 -2.7136958 -0.2114204 -2.0584104 1.4804174 -4.8957253 -3.5090985 -4.6663556 -4.7176647 -0.33802933 3.360149 2.1206775 2.103059 -1.0510292 -4.006622 -2.6802006 -4.8170867 -0.037902083 3.4355092 2.3512557 1.4698769 -1.5192605 3.449117 1.5037919 5.266208 -2.098771 -3.6023664 1.2262255 1.7772248 -3.0282621 1.5086428 1.2327397 0.077249676 -2.9372416 1.5720295 5.5968494 -0.08954182 2.6870856 3.2516189 2.8692594 -0.6995874 2.7321515 -1.2040237 -1.384263 0.2625991 -0.28008848 -2.3290718 0.18359266 2.5447228 -2.2826743 1.8525859 1.2429665 -0.49547946 0.4701897 -0.228387 1.4741234 2.2109854 -2.5739498 -1.8664564 -3.6979227 -0.2106007 -2.4614341 -1.3321378 -1.6893191 1.8892478 -2.539373 -2.5088103 -0.74565846 0.8823448 1.480336 -1.6934395 -0.23476806 4.1016545 -1.6746225 2.1603909 -1.2833691 2.4695659 -0.6159428 1.559797 -3.355499 0.4116615 0.83357 -1.1963502 -1.5308068 -0.38671345 1.6838858 1.0752056 -1.9023143 -1.6275749 -2.4322007 -1.1815412 0.20426817 -1.1647619 -0.47153792 1.9995542 -0.84353656 -2.1312947 -2.725499 0.78736675 0.98338467 -0.39642304 1.3681507 -0.9033148 2.8498142 1.4004667 2.8720233 -0.965879 -2.6321847 -1.8146673 0.19518653 -2.5545392 4.351219 3.3867512 0.09185056 -0.12960954 3.5793324 -0.16521537 -2.4166846 2.2128694 1.6033095 0.8724428 0.5762957 -0.5946871 5.652641 0.13605598 -0.06553166 0.018009499 1.4059378 4.9768724 4.9875793 -2.683593 0.91488546 3.3704646 -0.6570306 1.2400163 -0.051459067 1.692405 -3.763081 -1.5566609 1.0213835 -0.13132377 2.52504 1.5499436 1.8340695 -0.5726484 -5.205902 2.029078 -0.37369198 -3.599498 0.5961323 -5.7072477 3.6039734 2.287989 -3.4320774 2.4780176 -0.8420333 1.1394596 0.88543737 -0.6736946 1.0296688 -1.4146756 4.6864934 1.8522604 -0.10098845 -4.4448752 3.7738419 0.50426054 -1.974468 0.80410886 0.8197912 0.07614579 -3.0988762 0.5042765 1.9349467 2.622233 4.0777307 5.0818505 -0.33035928 -1.6553699 -5.0675693 1.1585582 0.17629868 1.5244 1.6859612 -1.4379836 -4.7898073 -0.8495524 1.1216056 3.497975 -1.062252 -0.9241306 2.161261 0.34509176 1.8651295 1.7565176 -1.3614441 -0.38527188 -0.11431276 -0.270327 2.5706458 0.40669465 -4.1738086 -1.2229433 1.6743033 1.4005823 0.6001104 2.4311705 -1.8804774 1.8482615 -5.836332 -0.7924346 0.31536254 -0.6581137 -3.4833062 1.7683548 -0.14911893 2.9030452 -2.8140259 -1.8254108 2.4282374 0.04554081 3.2739992 -1.2300478 0.12721959 0.99598753 3.6694767 0.19928904 -1.144913 -2.1719656 1.3713214 -2.7603757 0.21020679 1.4483347 -3.484137 1.0882605 4.157536 1.5017172 -0.3018763 1.6821871 -1.0771209 0.11890501 3.7288864 -4.650838 1.2039984 -1.4930487 2.202539 -2.629822 0.42121458 -1.1380309 1.0501776 1.6330209 2.8629794 0.6067908 5.7438326 -0.9107172 -1.5695033 1.0816756 4.726816 4.8779244 4.6042833 -0.3303354 2.1208363 -0.5746702 -2.7511759 -2.5097618 -1.7152231 -1.0400779 -2.853397 -1.2155633 3.4888887 0.40613583 0.42309657 0.45069262 2.524949 -0.1723992 8.310144 1.9389923 1.8824562 -2.662582 0.33775988 -2.8573444 -0.7693656 0.40814105 4.708385 0.8620624	S-carboxylatomethyl-L-cysteine(1-) is the conjugate base of S-carboxymethyl-L-cysteine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It is an alpha-amino-acid anion and a dicarboxylic acid anion. It is a conjugate base of a S-carboxymethyl-L-cysteine.
636363	-0.04407645 1.3699032 -1.2681274 -0.6401472 0.41769493 -2.3652987 -1.2581637 0.7054137 -0.7634915 1.3009108 0.44991648 -2.1689234 0.20123191 -1.7668118 -0.9039137 -2.0681076 0.18578665 -0.98058665 -2.7893515 0.8013296 -0.12890823 -0.8772862 -0.3526773 -0.73516 0.1328032 0.1614781 -0.15833052 0.72553116 -0.7408354 -1.753142 -0.22757545 -0.18510462 0.2081539 1.7090558 0.9897753 -0.09493111 -1.493387 0.3617726 0.9963583 1.2448981 -1.3277732 1.090911 -0.44084698 -0.6421862 -2.2399485 -0.08091988 -0.77736956 0.53081703 -0.74762625 0.70536053 0.38934508 -0.047251515 0.12292414 0.631177 -0.04977621 0.26674426 0.2300123 -1.1799427 -0.92547554 -1.2732193 0.39709938 -0.19762434 0.8930256 -0.1942999 -1.7237158 1.4381406 1.0947686 1.0117505 -1.142078 0.95051473 1.2930274 0.97203654 -2.4912145 -0.6854083 -0.7586178 -0.48235118 -0.24257132 -0.25689837 0.59413624 2.4311564 -0.91073453 -1.2203587 -2.226117 1.4707372 1.0923872 -0.5096355 -0.25806952 0.49348748 0.027340926 0.3528387 -1.2596635 0.39359108 -1.1311287 1.1255592 -0.74300927 -0.34755772 0.035720155 -0.85215807 -0.4814895 -0.17566875 1.351586 -0.07719749 -0.76470983 0.0021448527 0.3285006 -0.8253572 0.8799113 -0.32199672 -0.24331085 0.29564786 -0.31568864 -0.07242489 -0.78866863 0.51545876 2.0691192 -0.52808523 1.8984958 0.6691167 0.19519158 1.0197151 0.067008466 -0.4707933 -0.7908447 0.38323992 -0.6880423 -1.0016507 1.7294686 1.468476 0.4808586 0.12252784 2.0385425 -0.18601337 -0.7771225 1.4647487 0.79112184 -0.26461458 -0.54837537 0.70706713 2.003346 0.6938739 0.5735838 -1.2024654 -0.12684794 0.12030449 1.5446616 -0.699878 -0.99254704 1.8007113 -1.4544642 -0.010328785 0.82674164 0.123126894 -0.21465135 -0.3708878 0.22420657 0.2252332 1.5237496 0.27053797 0.7594427 -0.7826029 -1.4927227 -0.8331139 0.109790586 -0.8875128 0.61491 -1.2485998 2.5781844 0.94783115 -0.8539008 -0.7222693 -0.9460483 0.8763131 1.3921014 0.1545608 0.9124681 -0.8301317 0.8171089 1.2829399 -0.6357999 -1.7403601 0.2544164 -0.75370806 -1.2471818 -0.49040335 0.49765745 0.26180816 -0.8578021 -0.44420058 1.1529802 0.44387758 2.406777 0.99540186 0.35779673 -0.023633808 -1.6888479 0.8871937 1.2171525 0.7545933 0.7230121 0.029949445 -1.4020027 -1.4639914 -0.2574985 0.82059175 -0.2222633 -0.34304446 0.90477854 1.2241336 0.71950233 1.2641338 0.28616616 0.67973304 -0.28490663 -0.5782242 1.0791996 0.48452547 -0.3755263 0.082654305 0.5655324 0.26398435 0.27674904 -0.845129 -1.0977343 0.7947323 -1.312846 0.40360302 -0.9548334 -1.669751 -1.5939534 0.8127409 -0.3796608 0.5465879 -1.6724434 0.26619208 0.14851233 1.5536938 1.8897315 -0.7771332 0.4070112 -0.6316905 0.84011 1.1545241 -0.7146899 0.563055 -0.73879486 -1.6156877 0.53909844 0.48873463 0.26958492 0.1101796 1.3805107 -0.7552309 -1.1365179 1.3591894 0.37959507 2.2558405 0.65997887 -1.3607934 0.6798952 -1.0164454 0.12308586 -1.2142426 -0.2250674 -0.29924554 1.0997872 0.19664735 0.5125257 2.1000915 0.837352 0.02420411 -1.544541 0.34187028 0.9977308 0.630638 -0.022136912 -0.33042297 0.35463667 -0.039365042 -0.20107658 -0.11269786 -0.2372778 -1.2963799 0.43755698 -1.0100393 0.24934557 -1.0708764 0.4775241 0.0861143 -0.18873969 -1.5383824 1.5560019 -1.1661794 0.048364595 -0.039463088 0.3771404 -1.3179423 1.1439742 0.5466001 0.4226798 1.5589	((13)C)urea is a (13)C-modified compound that is urea in which the carbon is present as its (13)C isotope. It is a (13)C-modified compound and a one-carbon compound.
132282487	2.9740427 3.9682963 2.3314447 -7.0719857 1.2783866 -8.798671 -1.9838674 5.6777606 -0.8479595 4.423228 3.5547974 -7.339231 -2.7312858 -0.3974561 -1.0592496 -3.1619658 0.33820227 3.099072 -14.790845 2.336232 -7.7571163 -9.385964 -3.962765 -13.782074 -5.2273655 8.923415 0.95453864 10.493597 -4.338278 -5.8801947 0.7631062 -5.588025 0.6363665 7.700721 11.52477 4.9153686 -6.394036 16.996399 -3.5552192 6.922415 -6.9720054 -7.7289 0.948498 -0.6000991 -9.080864 -0.78645194 -2.5166323 3.3183937 -0.6885508 11.135462 8.495712 0.8533273 8.588903 4.401054 8.567813 -5.7557464 0.70076525 1.2076962 -0.102985084 -1.9891661 -0.8355158 -10.790834 -0.006745411 13.353895 4.589066 -1.1893705 -0.014885686 0.26482445 3.373642 -5.6760006 -0.111272275 0.08894704 -7.4923806 7.101401 -1.9752234 -2.1046405 -5.6373005 8.398543 0.57908016 2.5684485 -10.554851 -5.315822 -0.2180266 6.158318 3.8969471 -1.8927628 4.7751837 3.495915 12.274488 -6.331399 1.30889 7.153699 5.120323 -0.86274844 -1.0423092 -2.3474681 3.2805095 -0.925964 5.173132 5.2944508 8.002397 3.3651774 -7.5880113 -1.7781172 -4.8573847 7.23692 0.45469087 -0.32043925 3.5649402 10.764371 -7.1092987 7.129345 -5.096315 -0.89468455 6.8258333 -4.405833 -0.9989121 3.784551 8.506733 10.178751 13.388719 3.996513 -10.6889305 -2.36471 4.5676913 -19.76683 10.490167 10.594718 -2.9565806 6.9866633 10.145313 -6.863211 -8.148533 8.061336 11.673862 -0.14050415 7.2614517 2.279995 15.846083 3.4091694 -8.698522 1.5312731 0.46827045 6.2157326 15.375036 -14.572928 -7.7379317 15.86394 -10.919658 2.3264396 6.0397725 1.9822105 -7.9877143 2.060586 -6.2316504 5.58961 11.641754 12.174408 18.042133 -2.0302508 -15.395269 2.3208816 -8.11266 -6.9629993 7.2777042 -0.11479517 12.281512 12.131828 -7.744054 6.7427325 6.3877587 10.5861225 0.09375942 -0.11863613 -2.7542362 -1.5014572 15.785992 8.019582 -11.71322 -12.2886305 -0.3186268 1.9270891 -7.7890916 1.7367337 6.8656516 2.932089 -2.117506 -1.6571606 5.327957 8.861717 5.5320516 14.126908 -2.4697578 0.48507077 -1.7250594 3.8300848 0.76506203 7.412245 6.005492 2.296861 -7.592178 -0.83283824 5.8671603 8.422476 3.3565476 -8.470592 -0.043131996 0.46507823 -0.91827947 3.0264926 -3.0605671 -2.3136091 1.3333545 -10.660179 -0.44702375 1.2445512 -7.2789316 -2.340105 7.485834 -4.5516787 -3.211175 4.2596593 -5.26571 6.5722494 -18.142326 -1.4726734 -6.9081545 0.83596843 -4.9833336 7.1065936 -0.1862073 2.0515847 -4.6410923 -3.3558152 -0.69559574 1.0208224 14.713987 0.4504841 -6.8432655 -0.6796917 -1.2373604 -4.0485024 1.6704912 -2.3047128 6.1150107 3.4827056 3.4889681 -3.034529 -3.9048786 4.4160576 7.48287 -0.2163023 -3.0418851 4.036934 2.6544142 0.28341553 6.550183 -12.107228 -8.151844 -3.4832187 -1.8335621 -6.724456 0.15033467 -4.2534227 5.350456 -1.7908118 1.9082814 -6.550696 9.652177 -3.1905391 -6.2316947 -2.5609064 3.5727694 2.322877 4.9297876 13.11129 -3.4621255 -7.236321 6.20447 -2.9795651 -4.959044 -3.6140532 -2.1087186 -3.7102437 9.337944 -0.69472456 -0.8999515 -2.0419328 9.582328 5.519734 8.550839 -0.017429896 10.9119005 -0.17381704 3.7570314 -11.594781 5.156074 -1.8650746 6.7120757 6.739133	Oscr#34(1-) is a monocarboxylic acid anion that is the conjugate base of oscr#34, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#34.
164860	0.75858486 1.8782709 -0.44668254 -5.7190046 0.22248325 -4.049421 -0.8204285 4.3113127 -3.6443639 1.8658818 2.4068477 -7.9970613 0.16408184 -1.6443027 -1.777039 -3.2386925 -1.5318863 2.3114285 -6.343014 -0.10927133 -4.739718 -2.882974 -0.7594631 -9.873644 -1.7899101 5.075953 0.6517891 6.908573 -4.456508 -4.072622 0.68971497 -3.5641215 -0.61115074 5.352801 5.047736 4.8326955 -4.227654 9.673212 -2.5122662 5.988839 -1.7599152 -5.856437 -0.54644424 -1.8443836 -8.773649 -0.7629684 -1.5831729 2.44136 -0.06010485 5.4690676 4.8087006 2.4593592 3.9514892 4.9096003 3.028095 -4.833874 1.6447365 -1.3657042 0.6583602 -2.9969633 -1.7449671 -8.854243 1.9007808 9.826062 2.9728847 0.6538424 0.53531045 0.37266463 1.9223318 -1.8617378 -0.04036507 0.5088933 -4.387226 3.4867787 -1.9304881 -0.9974192 -1.3157109 4.1564593 1.358362 2.19173 -4.8887367 -1.1656394 -0.4678335 5.4822726 2.0555818 -1.367256 1.8864033 2.285936 9.051494 -4.304076 0.53414947 4.707244 3.7264085 -0.56513476 0.4407378 0.18461825 0.19552058 0.2978422 2.296771 5.5441647 3.4357083 2.728318 -3.7688458 -0.7799015 -5.8759894 3.7518525 -0.3335532 1.5124522 2.0902627 6.4703984 -3.383533 3.3291461 -6.4966455 -1.2307194 0.027533785 -1.3389181 0.3309104 3.4014106 3.3437166 7.90299 7.2799454 3.801566 -5.1408234 0.2774816 1.3951724 -9.9143 5.353128 8.013511 0.4914519 2.9928281 9.520208 -5.5213137 -3.5797822 2.4431252 4.0368834 -2.2903657 2.9347677 2.970431 11.3476305 -0.9062528 -5.827655 0.774122 -0.22914664 4.357947 7.79548 -12.075174 -4.6462736 7.2435946 -6.053425 0.92237806 1.7085547 -1.5759788 -6.2563806 3.2010386 -3.2246392 1.5066183 4.0959926 7.529918 10.234822 -0.494343 -7.1820574 1.7591081 -3.8997147 -6.0908766 4.1864614 0.26484555 4.991794 6.8858433 -3.3008745 4.309725 1.9523988 6.426024 -0.8447417 1.1949193 -2.260292 -1.9627101 9.53289 4.6970096 -10.314012 -10.684572 2.2013836 0.32852012 -3.5292988 1.6959742 5.9723663 4.059951 -2.5528636 1.4738823 3.5912206 8.124482 3.1280284 9.263281 -2.2431996 -1.6942469 -0.84042436 0.44637665 1.2743533 5.8093557 4.3625712 0.90675306 -5.5137963 -0.09549063 2.4214263 3.9910884 0.20816447 -6.138009 1.765993 0.29842526 0.84468365 0.6517368 -2.1179361 -0.9431374 2.3852012 -6.8887753 0.9442975 -1.2884079 -5.9060717 -1.1265604 6.384138 -2.3611655 -2.8553236 3.7462828 -4.438634 3.5375397 -13.548725 1.5854666 -3.2273133 1.7378805 -5.945216 6.213253 0.2683749 1.8098963 -5.4266443 -3.5426588 1.3098556 0.22135663 7.763608 0.48396403 -2.8540058 0.76889324 -1.9898175 -1.3093643 2.2644186 -1.2266911 2.5935576 1.7206364 1.646775 -1.8570538 -3.8452315 3.8953469 5.100691 -0.9670809 -1.7631747 2.121011 0.2686081 -2.2374792 4.599568 -4.762608 -4.87616 -2.4374516 1.0934786 -4.4105535 -0.8270228 -1.9341025 3.4048193 0.8988093 1.0955896 -5.0991526 4.977282 -2.5951617 -3.967029 -3.4399436 1.2678714 2.689112 1.1665187 7.0074954 -2.3845534 -2.0639608 3.692268 -4.011039 -5.715603 -0.14540806 -1.5911838 -1.798519 6.3571515 2.180272 0.17781296 0.26166597 5.169784 3.8769007 7.221913 1.6013024 4.596113 -1.4608423 0.8000043 -6.786795 3.663867 -0.6799266 3.5661728 4.346584	Isoheptadecanoic acid is a branched-chain saturated fatty acid comprising hexadecanoic (palmitic) acid substituted at position 15 by a methyl group. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isoheptadecanoate.
3314	-1.5931017 1.4458643 -0.3948356 -2.0579388 -0.72960496 -2.4782577 -3.9317293 0.7762564 -2.59001 2.7165902 4.684546 -3.8288748 2.2229948 6.919882 3.4162123 -0.0068008006 3.8689582 -0.2264733 -5.2864747 2.836454 -2.0616994 -1.0571556 -0.016049102 -4.19433 -0.6315694 -1.4497769 -0.22261219 5.5089192 -1.9475219 -0.55197304 0.34995446 -1.2480797 1.0339274 1.7301018 1.0586722 1.9050562 0.45002863 2.327496 0.120379254 -0.8220898 -0.30687615 -0.438217 0.51429766 -2.782717 0.91920817 -3.5175924 3.6337652 -3.0226758 0.25545886 3.5093856 3.4478745 -0.9292667 2.701311 2.9498637 -0.5149745 1.283145 -3.1010675 -0.766595 -1.6999471 -0.43664625 -1.8575317 -1.2744806 -2.3832328 4.0267425 0.83367604 -1.1411376 0.33693445 -1.1756446 1.5408854 1.464166 1.7622132 -0.16719104 -0.34628838 1.5451722 -1.1363783 -1.1862286 -4.3028474 5.2969747 4.1354966 3.9926307 -0.40154845 -1.6774145 0.059242733 0.38476807 0.8437941 -0.5116152 -1.412147 -1.968958 5.588051 -1.4658146 -1.5321923 -0.8530715 1.1926945 0.29303497 1.7499832 0.4113834 0.83768326 -0.56725293 -1.9573686 0.17274755 0.7672856 -2.9914045 -4.092977 -1.890354 0.63760114 1.963673 0.35818467 -3.5303144 1.9901108 0.28826505 -1.7412407 -1.9955255 -3.8498993 -0.60943604 1.535428 -1.8285813 0.33388385 -0.8340832 1.3729527 2.7420938 2.172421 0.41451985 -1.7108605 -0.6644554 4.0455203 -4.767719 1.4170258 2.2202008 -1.9638104 0.22581604 1.5359613 -1.2531354 -4.921218 0.31005475 4.135714 1.9077289 -0.9224241 -1.5835637 3.2903962 2.9558785 -3.1366794 -0.62043124 -0.61489296 2.0379107 5.1928267 -5.0222096 -0.9313776 0.7401433 -4.4583526 2.3904133 2.9675086 -1.6139534 -7.387959 2.5324585 -0.25911427 1.6198242 1.7500354 2.2657695 2.3195274 -3.5554721 -2.5996504 0.95891577 -0.7058075 -1.746187 4.4413567 -0.95987254 3.9774046 3.0892901 -0.79699117 -1.1274941 0.35977614 0.68643075 1.8549798 -1.5838586 1.6615454 -1.0870309 3.6012359 0.47453523 -2.9096112 0.7803471 3.596645 -0.54468215 -2.6537795 -1.5904719 4.3243594 -1.6229991 -4.580114 0.78711283 -0.019602597 1.3685994 2.8522396 -0.24973747 0.48368496 -0.65883434 -2.5265698 1.2133448 2.6440427 -1.1022952 1.3992544 -0.11563919 0.32230732 -3.6958249 2.4523501 1.3959581 -1.085732 -1.2766812 -0.76558805 -1.6608826 2.1988478 1.497704 -1.7805026 3.6202104 0.41732565 -1.7757539 2.5061154 -0.57257617 -0.8716327 0.82792485 1.350535 -1.4613919 1.8898561 -1.850154 -2.9152014 1.368293 -5.643484 0.4297533 2.7540827 -0.86383617 -0.6607826 -2.0874724 1.3610259 3.369686 1.705264 -2.649046 -0.38916665 0.53679854 -0.35318184 -0.02594468 -0.3390061 -1.460181 0.5208539 -1.8901623 0.3931578 -1.7017802 0.3835654 -0.42379403 1.129838 -0.86599696 -1.5748084 1.9908314 -0.020542733 3.444003 2.2782493 -0.4783646 -0.65473974 -1.3498672 1.5710518 -4.1369104 -0.11838139 -2.8945115 -0.25750208 -2.329922 -3.56295 -0.12656385 -3.9631612 0.3104904 0.2851296 0.7721727 0.8781855 2.7794886 -0.37526655 -1.8781642 0.45563447 4.5016966 3.8731427 -1.9901295 2.7249908 4.6755543 2.3752937 -1.270058 -6.405171 -3.422118 -5.114399 3.3604152 3.4186802 -2.6311164 1.9726462 -1.0778704 3.8530982 0.6955162 1.2242779 1.1816843 4.6526165 0.025026068 1.562795 -0.9738646 0.81906605 -0.71265423 0.6399816 3.348793	Eugenol is a phenylpropanoid formally derived from guaiacol with an allyl chain substituted para to the hydroxy group. It has a role as an allergen, a plant metabolite, a human blood serum metabolite and a sensitiser. It is a phenylpropanoid, a monomethoxybenzene and a member of phenols. It derives from a guaiacol.
12133206	1.0828679 2.7478218 -3.1081553 -12.60147 -7.0189795 -3.9702892 -4.5478125 5.174316 -6.6345797 11.283477 6.1430435 -9.201025 7.10779 4.1888857 2.8340092 -7.522496 5.1738434 -1.5640687 -12.019241 -5.7482347 -3.0819511 -7.74126 -7.5585704 -12.951433 -6.4629087 -1.255785 4.668934 20.979702 -5.4799886 -6.871722 -1.0774344 -2.0117807 0.14115569 3.3095164 12.194316 5.3436456 -2.3750432 6.232782 -1.1528758 2.3368273 6.8051467 -5.2565413 0.88874424 -6.98938 -9.431648 1.4782424 -0.8395925 1.9657761 -0.8411334 8.3710375 9.180117 -4.297701 9.476687 9.793138 7.371926 -3.0966396 -2.2305813 -1.3780912 0.48877385 -6.8200417 3.4565895 -10.0762205 1.7014222 15.884361 -3.901058 6.6397057 4.570121 -3.7492049 9.497674 0.66366076 5.318407 7.3120584 -14.032934 1.5290098 -4.7074094 -0.2773057 -10.033424 4.5048947 5.0568857 -2.5752158 -10.1766615 2.2747822 -3.2109032 7.1378193 4.2928276 -2.700907 2.8034236 -2.8037686 11.468616 -1.8746914 -1.8306923 5.6488485 9.322406 2.715603 -0.9772123 0.6675283 4.7712374 0.4663444 2.8979847 -0.76137954 5.3133006 -1.5647367 -9.522302 -5.577778 -6.574809 4.83657 -4.8670487 -1.0881882 5.5609765 6.6292243 -4.1520224 0.13475302 -14.245098 0.08613406 -4.777967 -5.9148855 -3.636918 4.699891 7.7665157 14.912909 9.75462 3.1400619 8.973692 4.1839046 0.84209216 -17.1926 10.631127 11.470203 -3.0974998 6.689764 10.39778 -3.4166224 -13.16198 7.117885 9.644044 -3.3535886 -2.9915128 5.106423 23.141684 6.819785 -10.766464 -0.48358017 -2.3343642 10.098075 6.868134 -29.037914 -2.1420052 2.35489 -16.900158 2.9284725 -8.905909 -1.6370289 -18.97626 10.312824 7.1707172 -4.8552055 5.9133854 15.243636 17.336695 -6.345722 -15.770137 6.1062794 -0.7071919 -14.797881 0.38909245 -0.9465094 1.7507497 12.445382 -8.149766 3.7777805 1.4909849 12.615651 -3.014326 5.7403474 -7.3600235 -5.945059 15.146134 12.290293 -8.856699 -11.2687025 4.098652 1.156069 -8.002485 -0.7450732 12.381059 3.5589333 -10.014475 1.6039298 3.033371 6.63965 2.3034968 17.422981 3.267683 -6.1242037 0.70094156 0.055579603 9.356705 2.5728264 4.403398 6.114736 -2.5899785 0.13462552 6.5751224 6.9565253 -3.5840607 -5.4287753 4.8608274 -4.283941 5.1230073 1.7132027 -6.2965884 3.6633992 -1.18698 -11.679684 3.817832 -1.8149949 1.7634221 -2.5407279 11.18744 -1.9367826 -1.063717 13.398771 -8.579715 6.2177935 -19.069279 8.408433 -6.1640787 5.571925 -4.2585297 6.972253 1.7938037 2.7745693 -4.5223804 -9.891767 7.956067 2.1664083 5.247285 -6.188521 -4.7258883 -9.592119 -2.325787 6.305758 2.5879116 -5.901347 -2.2035584 3.9620485 -2.3119917 -1.3902912 -5.7016835 7.974486 4.177117 0.5573374 0.08864008 2.56545 2.3535328 -3.5019069 7.5079455 -6.993675 -2.5973802 -1.0264047 -1.4668516 -11.375665 -5.109736 -1.9741694 0.10914104 10.532556 5.437974 3.7300644 5.918192 -3.8165698 -8.022657 -5.0822754 3.9610808 4.9298077 0.97954977 4.4598017 -0.21668406 3.4364264 5.0285535 -2.9003787 -16.735416 11.369199 -7.3659 -0.47627956 7.549527 -2.2794256 -3.7237732 -3.0707974 12.516172 8.666825 11.669034 6.0236225 7.047105 1.1859199 -3.460845 -11.1297865 3.4709678 4.463909 2.587358 4.1880517	3,22-dimethyl-1,2,23,24-tetradehydro-2,3,22,23-tetrahydrosqualene is a triterpenoid obtained by methylation at positions 3 and 22 of squalene with concomitant double bond migration. It has a role as a metabolite. It derives from a squalene.
7775	1.1830318 2.7401195 0.3062168 -2.8900216 -0.8751335 -2.3833146 -1.9617568 1.5523738 -1.8984027 1.3262895 2.8289807 -3.7758212 0.7380189 -0.5478451 -1.2091349 -1.6984572 0.24459171 0.34540728 -4.3757963 -0.053947233 -2.8784966 -1.3150804 0.094923586 -3.7508655 -1.5224345 0.30714226 0.12690672 4.1516705 -2.5754158 -3.291959 0.8103316 -2.7015262 -2.213284 2.95018 3.4309828 2.0773242 -1.5520992 3.8969448 -0.9674345 2.6219711 -0.6964708 -1.5129123 -0.6283839 -2.7299948 -4.4205184 -0.7771541 0.061042324 1.6442565 0.5879834 3.2434437 3.3337107 1.1685082 1.9591568 2.547562 1.3878368 -1.6328846 1.7014956 -1.2067614 -1.098563 -1.8159401 -1.2302327 -4.7765746 1.6801915 5.7679443 0.54969615 0.89088404 1.8432088 -0.06517249 2.0544178 -0.0523161 -0.48417825 1.2928897 -4.2401943 0.74572915 -1.4579585 -0.66956514 -2.4910948 3.028193 1.1695937 2.2918916 -2.006918 0.34004346 -0.9481602 3.4485283 1.3118805 -0.8816563 1.2242764 1.667849 5.984793 -2.9943166 -0.0185218 1.6160399 1.0791056 0.154805 -0.1729104 1.513318 1.3774146 0.7437858 1.8963385 1.7878685 1.5713886 0.23586325 -1.4990971 -0.09503158 -3.3448255 1.0377579 -0.27403933 -0.6499182 -0.53215396 3.4275453 -1.505435 -0.75970566 -4.289207 -0.80441797 -0.43225744 0.64516485 -0.35016713 2.2490535 1.8101273 2.9853365 3.498866 1.1797733 -1.4627657 -0.08034888 1.0048704 -5.8752255 4.0169663 4.7013564 1.2823274 2.7590177 5.520384 -2.166625 -3.1315646 2.6205263 2.7840557 -0.05233203 0.3666577 2.2490134 6.256901 1.5419155 -3.0871463 -0.24992332 -1.9839892 1.6785828 4.289991 -7.0996757 -1.695257 3.397752 -3.1856532 0.7031787 0.15555891 -0.19829603 -4.3477197 1.9312766 -0.9440884 -0.28368685 1.9506012 4.2141876 5.998667 -1.7325617 -4.879473 0.7834703 -2.2252743 -3.750997 2.0254347 -0.5571083 3.6643343 3.545643 -3.2074337 2.137058 1.8606466 4.822579 -0.6889028 1.6264758 -1.6566384 -1.2168019 5.032196 3.7387326 -5.077835 -5.65938 1.317882 0.5432301 -2.0019913 1.4040322 3.0221097 1.534147 -1.2221878 2.1182556 0.91536576 3.9221652 1.0387013 5.3969975 0.0048434436 -0.8763759 0.6611626 -1.4075049 1.7731674 3.305262 1.49677 1.0701935 -2.2053516 -0.19901313 0.9745115 3.11908 -0.48954216 -1.2516301 1.1392119 0.49416524 0.32268184 1.4233165 -1.4358994 -1.5632155 0.91689193 -2.8832097 -0.068451345 0.729573 -1.972763 -1.0896527 3.369534 -0.192653 -1.4240083 1.9577609 -2.897939 2.276713 -7.1606517 1.1434315 -1.4495972 1.4567358 -3.2149012 1.8798614 1.814255 1.6771802 -2.431614 -3.4287112 1.8548043 0.73891336 4.396473 -0.45260337 -1.9804928 -0.74205196 -1.0808455 1.2127802 2.2764974 -0.66216826 1.5414579 0.37377986 0.74276817 -0.004588503 -1.5819179 1.6449661 2.5280137 -0.019560874 -0.89900506 -0.28695577 0.66002375 -1.56837 2.18387 -1.6099408 -1.6583399 -0.5178795 1.8196685 -1.8640015 -1.1656789 -1.4917474 2.58379 1.0165179 -0.1618505 -1.5139227 2.527163 -1.3224174 -0.7416429 -2.5472097 0.84097266 1.4908367 2.0212479 3.2872622 -0.38674742 -0.6626954 2.4111176 -1.0250177 -3.0222764 0.49406737 -1.4116524 0.59916586 4.230886 1.6852847 0.58765894 -1.4930975 2.7299592 1.9209417 4.890695 1.6047385 4.2419515 -2.3009515 0.8320524 -4.2837524 0.18549079 -0.27716714 0.78528625 2.3372514	Isobutyl hexanoate is a hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol. It has a role as a metabolite. It derives from an isobutanol.
5353833	-1.4860635 5.7939825 -1.6314714 -2.5391343 1.3664567 -4.580243 -7.298465 2.9414341 -4.575816 2.3458204 4.4871 -3.321318 1.9736532 5.35831 4.0920134 -2.2569702 2.183805 2.6939783 -6.818007 3.5630395 -3.2533135 -1.7895596 -2.383402 -6.130702 -0.6187958 0.10125663 -1.2011713 7.199055 -1.2367587 -5.204222 -0.14183666 -1.5623767 1.8906901 2.608823 1.2555845 4.971554 1.8209634 3.7717001 -1.4788203 -1.2602311 -2.728458 0.55172527 3.1678042 -3.2086668 -1.4733559 -3.344092 6.7869124 -3.766432 -0.93672884 1.9471505 6.346302 -0.6790479 3.9682882 2.6504855 -2.552306 -1.3006449 -2.4404762 -3.2829623 -3.4349067 -0.91139627 -0.16644266 -0.25845402 -0.9544118 3.6250224 0.03538402 1.8294808 -0.881321 -0.38821816 -2.1568427 2.2351172 0.18478666 2.3661156 -1.0763769 0.70627403 -0.4240346 -1.3817974 -4.314566 7.5285068 6.6486645 6.070306 1.2842864 -1.605298 2.0749419 2.57264 -2.0830655 -2.7259383 2.3686948 -4.9803915 9.411883 -2.7138672 -0.8034506 -4.70746 -0.03340683 0.29919744 -0.1876341 1.2500637 -1.6968364 -0.107420176 -4.3815994 0.6529056 -2.155032 -3.8506203 -5.030431 -2.6279364 3.4449928 2.6600878 -0.44416028 -4.145913 2.2479174 2.3427382 -2.4007103 -4.1504097 -4.777309 -2.533273 5.5853934 -3.7376225 1.0686502 1.7061653 0.91761124 6.221026 2.5008698 0.40726182 -2.888527 0.65491617 8.425675 -8.441657 4.5223045 5.242304 0.04076107 3.1610043 5.336035 -0.6833912 -6.744029 1.1706892 6.119075 3.1905673 -2.5148554 -4.9904795 1.6134323 4.896453 -2.4509494 0.49391532 0.94509125 3.957312 6.913469 -7.1472645 -1.9257355 1.1780062 -7.2045603 1.4267716 7.026856 -6.072386 -10.495089 3.5311852 -1.1509403 -1.4659755 3.0369878 -0.5965852 1.5136561 -7.2962008 -1.8529277 -0.13745601 -3.9799585 -3.415562 5.1048374 -1.1070414 7.812724 4.369196 -2.491778 -2.9608042 -1.0248297 -0.65195346 4.7524796 -0.94962925 2.1957967 -3.0257525 4.165455 0.8291108 -6.846125 0.18417335 5.953333 0.02016015 -5.8188896 -1.7756864 3.926014 1.4547005 -6.2199955 2.837171 -1.5043014 0.5452802 5.347587 -0.8173321 -1.083906 -1.6886498 -4.4485636 -2.648338 4.8942456 -0.37306583 0.34514797 0.82969266 2.565658 -8.289161 2.5521703 2.9953768 1.6534691 0.23873952 0.45006958 -3.0049005 4.7418637 1.2898455 -0.7307071 7.1854367 2.8781698 -1.3876843 5.0850873 0.95704865 -1.3128315 1.8232287 -1.1571877 -2.7475698 3.598884 -6.3890576 -4.966633 -3.1358657 -6.856147 -0.43790483 5.4924345 -2.0464041 2.4041762 -2.3926072 1.9851682 6.460653 3.6204777 -2.2283266 -0.34700415 -0.20824406 -2.8512702 0.88988274 0.19256422 -2.00206 -0.9557791 -6.114756 -4.3394113 0.16908047 -0.48340532 -2.9456773 3.4340663 -0.39862075 -5.3964167 2.792592 3.1292949 6.0303674 5.5425944 -1.0409775 -3.3007987 -2.12978 5.088515 -4.148688 -1.0907494 -6.9647517 -0.2983998 -3.5010462 -6.0068 1.645705 -5.7386193 -1.4346945 -0.82514906 1.109628 1.9635223 3.5820718 0.8928643 -2.1340082 1.5185461 7.5936337 8.879299 -3.7044597 2.4488575 4.352933 -0.23078525 -2.212635 -9.143061 -6.0767493 -5.3927917 7.067936 4.511497 -2.166437 2.7258024 -0.6740499 5.9041286 0.8136038 1.920988 2.5083354 5.948197 -1.7665727 3.1112006 -4.4475203 2.1577961 0.756621 1.1598058 5.2373986	Desmethyldoxepin is a dibenzooxepine resulting from the demethylation of the antidepressant doxepin. It is the active metabolite of doxepin. It has a role as an antidepressant and a drug metabolite. It is a cyclic ether, a dibenzooxepine and a secondary amino compound.
46173521	1.0940007 2.0646827 0.79706204 -4.7382216 -0.7354025 -3.6258962 -1.1634736 3.4181309 -2.7414389 1.7743211 2.4726975 -5.380488 -0.0651924 -1.5452485 -1.8419639 -2.8957183 -1.4522631 1.4612148 -5.08078 0.08916891 -4.6039305 -3.5661387 -1.4112196 -7.464336 -1.6428974 4.337218 1.2108628 5.0386047 -2.9404929 -3.820877 -0.32739484 -4.004747 -0.5532776 4.0825963 4.0102196 3.443816 -2.7769163 7.43619 -1.99291 5.503514 -2.0107641 -4.8664284 -0.073566645 -1.2250453 -5.8513136 0.25411254 -1.2242142 1.562006 -0.78056437 3.8623786 4.6025233 1.7017807 3.506141 3.785571 2.9379644 -2.8313124 2.304626 -1.0249333 0.20983687 -1.7819909 -0.8428909 -6.321316 1.1582774 6.508222 2.4381766 0.23169962 1.0940696 -0.52496743 1.6226394 -1.3689158 0.658366 0.98385316 -3.5677202 2.07553 -2.6827734 -0.5554543 -1.0676236 2.5184464 0.581377 1.6465336 -4.0095162 -2.1688259 -0.31125838 3.1775813 1.6758447 -1.4485068 1.5765058 2.8657603 5.8956776 -2.3148525 -0.019711316 3.28318 2.0994864 -0.29947087 -0.25165123 0.7700414 0.56045306 0.08195109 1.3920637 3.5905447 3.319962 1.4403212 -3.2321723 -1.7432172 -4.6932974 2.2047565 -0.3641589 0.87550735 1.5827628 4.347123 -2.88915 1.663434 -4.872788 -0.4006264 0.8774534 -0.81296223 0.042060137 1.6647465 2.896667 5.2037697 6.0766606 1.7928625 -4.208759 -0.27611434 0.6717782 -6.8491983 4.001224 6.190607 -0.17147079 2.0270061 6.8057766 -3.8068593 -2.866623 1.5213704 3.3641522 -1.3499916 1.9478436 1.3275505 8.812072 -1.0317509 -3.753717 0.5299385 -0.33357725 4.071604 6.1036105 -8.671689 -2.284387 5.1879396 -3.6137173 1.0516856 1.2429415 -0.5518871 -5.322289 1.6917379 -2.0038793 1.3387002 4.0073886 5.469934 6.9981356 -0.29625773 -6.0735483 1.8202711 -2.3532305 -5.0618615 3.4089408 -0.8679521 3.4116695 4.61798 -2.4384584 3.8428724 1.132949 4.8730106 -0.5739128 0.4659618 -1.4577329 -1.2353065 7.070082 3.6268685 -6.04724 -8.145901 1.9640965 0.3322391 -3.239948 1.3926921 3.97058 2.2403364 -2.1300848 1.4897603 2.9725246 6.032552 2.6527898 7.700679 -1.8004777 -0.7830988 -1.5707531 0.7794528 1.1113366 4.1789665 2.4667919 0.011664197 -4.436369 -0.035534177 2.3694446 3.3519194 0.6187797 -4.4466133 1.0414307 0.48085856 1.0010767 0.916116 -1.4474518 -0.7684922 1.5223558 -4.446434 0.7550862 -1.0198717 -4.7184563 -1.172566 4.4807763 -1.3999076 -1.539037 2.5970755 -2.8851721 3.1147118 -10.162923 0.5358791 -1.7663027 1.0672795 -4.43866 3.9456701 -0.04109847 1.5095724 -3.786087 -2.8132746 1.892189 -0.41533175 6.177102 -0.2655455 -1.7108783 0.4618861 -0.2509067 -0.872401 1.3368607 -1.6031545 3.2130644 0.94077456 0.5541102 -0.5959021 -2.6882868 2.7665496 4.383679 -0.109790534 -1.1137366 2.2053726 0.04998587 -1.4396043 4.1989317 -3.6988173 -2.9838133 -1.9975747 1.5720658 -3.5706983 0.18316878 -1.727896 2.4637039 1.3602862 0.9533943 -3.5125642 4.459581 -2.4240093 -2.6986794 -1.6893013 1.8434548 2.5065932 2.0631623 5.156832 -0.67579603 -1.9676347 1.8719488 -2.8257947 -3.9366353 -0.28372383 -1.5367279 -1.5322165 5.3726463 1.4118683 0.024007574 -0.025184747 3.7844968 2.3656979 6.2431536 1.9219236 3.9306488 -1.5690129 0.40961727 -5.561294 2.1107843 0.056073382 3.4362447 3.10538	11-hydroxylaurate is a hydroxy fatty acid anion that is the conjugate base of 11-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a medium-chain fatty acid anion and an (omega-1)-hydroxy fatty acid anion. It derives from a dodecanoate. It is a conjugate base of an 11-hydroxylauric acid.
18619099	2.0861423 3.2428567 0.4536423 -2.0035558 -1.0466312 -3.0031497 -0.7986111 2.7001882 0.42973694 3.335084 4.7354317 -1.7259358 0.48891583 2.0993125 1.2577345 -2.6756213 0.7585075 -0.3696415 -4.7204447 -0.31626868 -1.4525449 -3.3863773 -3.1374443 -2.2692823 -3.2639136 -1.0305642 0.1895974 4.084716 -1.7292311 -2.0576468 -1.2845021 -0.39273554 0.35131115 0.46004546 4.200851 2.0068295 0.97357845 2.2697644 -0.112161264 -1.0105093 -0.3617252 0.61571705 -0.68582076 -3.5584383 -2.2959855 1.6224332 2.1573684 -0.7755462 -0.8565133 0.1867126 5.051292 -2.5154388 3.0230904 3.0699477 3.3621175 -1.362666 -0.8981432 -1.912507 -2.9679887 -2.6614745 2.2159505 -1.4979225 1.0438988 3.3113787 -0.9035951 1.6857688 1.6827339 -1.524629 2.8070533 -0.53296745 1.2544646 2.2813811 -4.5506067 0.6407484 -0.7427844 0.53589284 -4.3181086 1.0782735 1.1073196 -1.6224394 -1.7412724 -1.864716 -1.8068377 -0.71385455 -0.05043882 -0.26257342 2.6210656 0.3302458 2.27581 0.24507016 -1.2384675 0.25735578 2.3991604 -0.20435435 -1.908627 1.1295079 4.734961 -0.7101079 2.330266 -0.7764731 3.0259767 0.37482992 -2.5317025 -1.5274159 -2.8240254 -0.35731953 -0.21991803 -1.8257954 2.7965984 2.5813098 -2.872298 -0.9748346 -2.4954283 -0.48271686 2.349799 -0.18520015 -1.1349787 -0.5978261 2.1650903 2.3052204 4.0059476 -0.05693841 -1.5945449 1.1674514 1.220911 -4.988571 4.14513 3.8349895 0.09515028 3.37739 1.5625045 0.4699493 -4.3273416 2.8800762 3.7558725 0.49279302 2.4947906 0.8496296 6.141975 3.1240022 -0.91901684 -0.64581096 -1.890944 2.6971738 3.6302671 -6.656891 0.47402072 3.6652524 -3.683376 1.2974422 0.040460736 0.858144 -5.549546 -0.020243943 2.1067088 0.6596626 2.73456 4.813535 4.438935 -1.8269807 -3.6500318 1.7310493 -2.512075 -2.6371772 0.7984721 -1.8266022 1.9681418 2.2113986 -4.5684214 0.62031776 3.038409 4.8713145 0.84326375 -0.32448024 -2.013696 -2.0611346 4.8809633 3.4141173 2.0874014 -1.5770812 -0.8565631 0.6961142 -3.1210046 -1.2837235 1.1547155 -0.26179203 -0.34903073 -0.3981933 0.46582898 -0.2463872 0.71290565 4.91011 1.7757331 -0.50117356 -1.1593527 0.27708638 2.9797509 -0.7242018 -1.9090984 1.022704 -2.5262508 -0.83697104 2.4503012 3.6066594 0.92451346 1.1302574 0.76918256 -0.62842095 2.1562738 2.4971037 -1.8931148 -0.063654065 -0.9408238 -1.8403434 -0.1342032 -0.111471966 1.7076601 0.9968297 4.078652 0.89718986 -1.0770096 0.9122952 -2.1178045 1.757512 -2.391728 -0.68521905 -0.5655099 0.23172042 -0.6094496 -0.15173313 -0.46501803 2.6710854 -0.9301724 -1.3137275 0.97804594 -0.56372976 1.9991155 -2.7025974 -1.4328325 -2.3703458 1.2788738 1.560702 0.43474722 -2.6614597 2.0370543 1.0842271 -0.24776755 1.0932057 0.3227182 1.0481077 0.42118597 0.0076496988 0.8823339 -0.4447375 0.32248652 -0.23698528 0.14319049 -2.9685664 -0.23880129 -0.63739955 -0.37683067 -1.8360147 -0.24283406 -0.968445 0.8950477 0.9281423 0.2447075 1.2016159 1.3056625 -0.9680536 -0.5655274 0.6953462 2.9702873 -0.40812066 2.4381986 2.1897178 0.5614395 -2.4094753 1.2321614 1.4958634 -0.97460145 0.29818013 -4.1006413 -0.75100255 1.712914 -2.2666073 0.702494 -0.9510112 2.09745 1.0975581 3.750174 1.0285757 1.7434942 -0.383577 0.4438628 -1.8783613 -2.2562764 2.2222748 1.5617702 2.1057115	Prenyl phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl phosphate; major species at pH 7.3. It is a conjugate base of a prenyl phosphate.
1001	-0.7168229 2.539566 -0.43901575 -1.2507192 2.2291267 -3.13293 -3.962062 2.261648 -2.9882085 1.7112212 1.0054094 -1.9627568 -0.06936565 1.9097874 0.44334012 -0.93020254 0.50222254 0.60746896 -3.295369 1.0962411 -2.3408303 -0.30051523 -0.99518263 -3.27508 0.58972657 0.17347232 -0.9311977 2.3842354 -0.97511005 -1.9262366 -0.9895832 -0.6822263 0.688571 0.3660767 -0.37824172 1.605194 0.7157212 1.2134707 -0.30361974 0.6371186 -1.5544273 0.082789496 1.5113069 -0.9848488 -2.8627133 -1.1714002 2.27823 -0.44797322 -0.63367605 1.2978648 1.6832614 0.6090661 0.7731984 0.95389473 -2.1369028 -1.197427 0.18130288 -2.6945436 -2.0855377 -0.93080735 -0.97610885 0.27695626 1.3238268 1.429965 0.18884982 1.644897 -1.3113648 -0.06449419 -0.6033151 1.3628998 -0.45089203 2.0445657 -1.7915692 0.710038 -0.82975763 -0.70384645 -0.89654243 2.6439476 1.4807497 3.2086883 0.30487907 -0.9127616 0.81083995 0.81446713 -1.1859226 -0.6387305 1.753878 -1.0359561 3.4891875 -0.334782 -0.4475021 -1.6995333 -0.572788 0.19691151 -0.42326546 -0.14973074 -1.0878005 -0.09126454 -2.4510374 0.76607305 -0.89773244 0.22550628 -1.2197489 -1.2167274 1.3260767 0.48285902 1.4957709 -1.9966644 1.2650819 0.68350244 -0.9967911 -2.368715 -3.0836327 -1.264861 2.53442 -2.4926443 2.6181242 0.5517404 0.21075612 2.2809534 0.59355956 0.22098657 -3.307017 -0.04589407 2.9145758 -3.3798742 1.3152418 2.6976166 1.2631367 0.19460732 3.6136162 -0.11732118 -2.0358546 1.4786988 2.3950238 1.076516 -1.6738284 -1.8828458 1.3545482 1.6526959 -1.3126237 0.5251954 0.5707651 1.9270536 4.6585464 -3.3435137 -1.2263464 1.910458 -4.1439395 1.840997 5.0612297 -2.4105148 -4.022559 0.719208 -1.8091934 0.91253 2.1623778 0.5434267 1.5858494 -3.2860458 -1.050101 -0.31137753 -2.1023524 -1.9294349 2.30041 -0.7539676 4.6909385 1.258873 -0.66293216 -0.9102218 0.057938375 -0.47278738 2.6332002 -0.382231 1.7019559 -2.5899913 3.1693203 -0.22427464 -4.805029 -2.3114185 4.295349 -0.07479957 -2.4322255 -1.2987193 3.2251124 1.4736555 -2.173721 0.71540534 -0.69167477 0.32865906 4.2201095 -0.20772225 -0.7735754 -1.9990515 -2.7163317 -0.19029213 0.5414757 1.5609927 0.44625157 -0.45947087 -0.8992771 -4.647815 0.9249507 1.1863577 0.26404336 -0.08730668 0.20835999 -0.46631768 2.1562133 1.2501956 -0.70101863 3.1319203 1.0195721 -0.10873256 1.494905 0.38745123 -2.2656589 0.29174748 -0.18631333 -1.6436601 0.9735315 -3.395121 -2.1408646 -0.4262132 -4.3499894 0.012798034 1.6329935 -0.9267904 -0.546487 -1.3604422 0.22182219 3.489904 0.23574159 -0.4400317 -0.91830575 0.79714566 0.12446965 0.013248553 1.1919975 0.15673636 -0.33875751 -1.5157048 -0.7913639 0.8419154 0.41091657 -1.7364334 1.3538172 -0.30762413 -1.802856 1.4795082 1.2850736 2.570751 1.0912703 -0.66170627 -1.428037 -0.38785583 1.9789776 -3.3461676 0.040151604 -2.7031088 -0.13860843 -1.1255094 -2.6244872 0.8032012 -1.0473979 -1.1491208 -0.1399827 0.3662234 0.9391309 2.1970325 -0.25985116 0.05946143 1.215335 2.388267 4.433757 -1.0374324 0.8077146 1.4627986 -0.4822979 -0.021671936 -2.2227342 -4.597834 -2.3856905 1.8353217 2.6724837 -1.4234856 2.9117322 -0.113846965 1.9355619 -0.63911176 1.758015 0.6220719 2.6688702 -0.8476941 1.1636441 -2.298272 0.6725116 0.2652325 -0.34661746 2.6346416	2-phenylethylamine is a phenylethylamine having the phenyl substituent at the 2-position. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a phenylethylamine, an aralkylamine and an alkaloid. It is a conjugate base of a 2-phenylethanaminium.
90658564	0.13408412 0.30165616 0.79279935 -1.968765 -2.5955412 -2.238977 0.518499 1.2297047 -1.438167 1.7309399 3.317002 -3.4591913 0.50143564 -0.92979616 -0.7960335 -2.2289572 -2.486309 -0.15537709 -1.718559 0.91445506 -4.657092 -2.7440577 -3.4642448 -2.9513664 -1.3976165 2.1179504 0.52253616 1.4654986 -0.25729573 -3.4214802 -0.86738056 -3.267888 -0.23562193 2.5719516 3.0297956 0.49191493 -0.5279691 1.2287387 1.3763343 2.8447218 -1.5711077 -2.962057 0.061508022 -0.3288513 -2.2348654 1.4614155 1.1192341 0.28912562 -1.8455231 1.9323952 4.109697 -0.6379316 1.4297497 1.6024743 2.1451414 -0.079273626 1.399709 -1.1181399 -1.4410049 0.114635244 0.08523454 -1.3338399 1.2449131 2.4983523 -1.7468988 1.818917 1.2224108 -0.42205355 0.60024655 -0.43829983 0.11750089 1.8496218 -2.754167 -1.0268755 -2.2400572 0.19524273 -1.816984 0.12551981 -0.6234492 2.5605347 -1.9231627 -1.4840367 -0.38358006 2.2498012 0.89973587 -2.0881152 1.4160196 1.5682735 0.87311715 1.6636894 -0.3411499 0.573832 -0.2535928 -0.18355955 -2.035092 1.6406572 0.9055714 -0.45851466 -1.1051939 -0.35709056 1.5318849 0.22929557 -1.7108952 -1.1841131 -1.1314658 -0.7889787 0.6047953 -0.6667059 -0.7297855 1.9943161 -1.178211 -1.1232438 -2.0900135 0.19726884 1.2687515 -0.17752174 1.1473757 -0.30192637 2.6275432 1.6248251 1.7993574 -0.1674599 -1.8916672 -0.244334 -0.5217272 -2.4793687 3.1040893 3.8664284 0.52089417 -0.07746567 3.7872787 -0.74519527 -2.6618512 0.7053603 0.61220735 0.059654176 0.9933229 -0.33148694 4.7030597 -0.95389867 -0.8100976 0.3881445 1.5838268 3.3604753 3.399205 -2.8374534 -0.1455263 2.4583557 -0.8934269 0.67930007 -0.6132804 0.69998354 -3.7954986 -0.49265775 1.0225204 -0.20753658 2.3004603 1.6787317 1.1787268 0.10007561 -2.3104968 1.4116848 -0.46680474 -2.3641448 0.48735607 -3.9913678 3.0208867 1.8510801 -3.1057727 2.417576 0.14644453 2.492788 -0.47031575 -0.22869545 0.76939595 -1.5377095 3.3583417 1.8097696 -1.1952004 -4.7535906 2.9942443 0.7200919 -1.5003537 0.2951287 0.6729007 -0.19783515 -3.0394511 1.4143251 1.5973716 2.344552 3.1307104 5.23479 -0.57370394 -1.4793328 -2.0228007 0.60717607 0.21967883 0.96091956 1.7160566 0.29569682 -2.1819255 0.21362688 1.5880482 1.9984391 -0.4522356 -0.8757356 1.1479349 0.0027968157 0.9961433 1.9270653 -0.55766356 0.080949396 0.06712679 -0.54951423 1.8664459 0.59256035 -2.6135888 0.6854179 1.5473976 1.1306338 1.1418118 0.7244465 -1.0043203 0.32619816 -4.521764 -0.19516262 -1.0064534 -1.1448659 -2.359486 2.7924225 -0.24983937 2.7146282 -1.7229818 -1.4607512 2.8395972 -0.74895 1.4898932 -0.07844861 0.5852741 0.74028945 1.9342608 -0.43013054 -0.88948166 -0.59755653 0.0006477311 -1.7840041 -0.58691 1.1231138 -3.523177 0.88247985 2.111902 1.0905553 1.4743158 2.8329182 -0.26744628 0.35862058 1.7838389 -3.5599215 1.1856833 -0.8265396 0.5483471 -0.6795419 -0.28447643 -0.6613217 0.88690585 1.1704484 2.0081844 0.0032036472 4.3717914 -0.78318137 -1.7350395 0.34603354 1.6353081 2.3624182 3.1909266 -1.7714795 1.3669928 0.94608617 -1.3033929 -2.2104623 -1.5632175 -0.6577883 -3.0886638 -0.10599958 3.7143621 -0.30649972 -1.3363283 0.8233969 1.5698098 0.61647457 4.960826 1.0899096 1.5411391 -2.8012722 -0.24757656 -2.5874765 -0.5637446 0.6122537 2.5959291 0.5617092	Se-methyl-L-selenomethionine(1+) zwitterion is major species at pH 7.3 It derives from a L-selenomethionine zwitterion. It is a tautomer of a Se-methylselenomethionine.
91851968	-5.441538 8.258641 3.8947818 -0.5456525 1.1469011 -28.918087 3.3618882 0.19721365 15.934692 7.006933 1.9658478 -7.7042913 -12.231597 7.0562873 8.117574 -5.29677 5.78823 -12.551581 -32.609528 15.874598 -9.690039 -21.307583 -15.150042 -7.674648 -10.757852 1.5612156 4.0545425 9.34422 -0.29506487 -8.667067 2.3001027 -2.9932203 3.7440934 13.515419 20.703056 2.3908796 -7.873999 15.081354 3.4120827 -0.36936256 -13.584425 7.0805173 -1.1720531 2.6476202 -6.063913 -0.30171686 0.4143874 8.412081 -2.7959468 29.21955 10.186595 -2.8349173 15.320085 5.0146813 19.922743 1.0649868 -6.8163843 14.27226 -5.381094 -4.6637278 8.048721 -9.478587 2.0829568 6.9745865 -11.331559 1.4145005 7.693502 4.8916073 0.4251042 -8.7400875 2.800906 4.8186264 -14.642245 5.0432425 -1.1892571 -9.911391 -25.147194 15.962832 1.4053199 5.3442135 -12.482195 -10.932188 -8.373504 5.262255 7.5347877 -4.53377 9.461761 4.629804 12.412803 -3.7438793 -2.170489 0.10637032 -1.6191107 7.520083 -3.061157 -5.359384 15.025319 1.4665445 -0.50529194 -3.9214973 10.763401 -0.38293526 -20.162071 -0.116321355 11.164939 4.465081 -3.791934 -0.114100695 2.991187 8.05721 -13.862969 7.7262 4.3139935 -2.9361618 18.912153 -11.713737 -4.5888824 8.924107 12.301557 13.549002 13.152884 4.3063583 -15.655599 -7.4712977 11.435883 -25.248354 24.375874 10.532808 -15.725359 12.089152 1.3045074 6.0449767 -17.633093 24.282269 27.200834 4.978158 8.187003 -5.4825144 22.643839 18.617582 -11.107301 -0.92748445 4.039381 5.9764466 31.59828 -11.375041 -11.099096 22.998215 -16.092722 1.6959714 11.961907 3.658425 -11.229437 4.525607 1.1750842 7.2826443 24.710606 12.72603 27.4173 -5.2175612 -25.240932 0.80178785 -14.4595785 0.3022203 7.8819394 -4.572643 36.753914 10.803786 -17.276833 -0.64359915 12.714098 15.942125 12.603431 -2.3666508 -4.736069 0.8961276 21.286358 20.09069 -4.637872 -3.763204 -13.665968 5.7096257 -13.764422 1.236114 2.4400108 -2.4492035 3.103599 -9.938299 5.543969 -0.62544835 10.671154 8.36024 5.6039276 9.610945 1.2158461 7.8783927 4.730546 2.1850996 2.3745604 2.756531 -1.8052661 -5.482551 8.982551 19.027119 7.3247643 0.16235559 -1.8657873 0.9222603 -0.09876806 11.65027 1.2468269 -3.8533914 -9.858637 -4.3378506 -5.4212055 11.885926 -3.3746314 -1.7301654 5.7639117 -7.450849 -4.1525755 0.7219654 -4.4505424 13.486285 -5.7761903 -13.300251 -12.810868 6.8750052 5.6560807 8.414044 -0.4066044 5.589442 2.5708387 2.000415 -2.8144875 2.3609118 14.636498 -1.2854022 -20.778366 -8.952604 -3.347426 -1.1299396 -0.3908686 -3.7465768 9.570945 3.038189 4.6796947 -10.860148 -5.1437345 -3.0729108 4.6268854 5.841254 -7.198215 7.6032357 5.7292614 10.39832 0.620641 -19.507284 -7.8968086 4.229671 -7.528216 -9.591822 3.9728885 -2.0199566 2.4708931 -6.824431 9.036183 9.282318 13.545563 -2.249583 1.6341941 -0.5206075 2.5349364 4.2085176 21.601912 17.687626 -2.7561932 -9.764603 11.766586 8.014195 -2.2393398 -3.3861532 3.3032434 2.992908 15.577997 -14.002078 -5.256517 -4.7929997 18.031824 5.002221 11.0818615 -10.904 24.664885 -3.4265232 5.1902637 -21.357756 -4.640611 -4.604505 13.391771 6.217546	Beta-D-Galp6S-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc is an amino trisaccharide comprised of an 6-sulfated beta-D-galactopyranosyl residue, a 2-acetamido-beta-D-glucopyranosyl residue, and a 2-acetamido-D-galactopyranosyl reidue joined in sequence by (1->4) and (1->3) glycosidic linkages. It is an oligosaccharide sulfate and an amino trisaccharide.
24864821	-2.7617424 9.238257 -3.017776 -5.537012 3.1810188 -7.6625075 -14.095676 4.5021033 -4.7973557 4.4532332 8.900346 -9.439093 1.2125212 14.257598 6.646265 -3.6775339 2.6397538 2.2680938 -13.008451 7.043886 -6.3348594 0.9863454 -1.0751153 -9.706514 -2.7600582 -1.1154948 -3.1085157 9.416091 -4.225039 -5.270646 0.06224963 1.9224261 4.9595857 5.045727 -0.7916304 5.5590878 4.652817 3.0706995 1.4129714 -2.5085018 -2.5555906 5.4429026 1.4199331 -3.7698257 -2.3074973 -5.968351 12.39562 -8.109805 -0.0290422 2.3306913 9.552398 -0.61764127 5.9263344 4.2840285 -2.1731896 -1.1610205 -3.881066 -7.4016027 -8.327317 -0.9087453 -2.310696 -1.954114 -2.7708728 4.564212 -1.3872559 -0.23810172 -2.9167266 -1.4007386 -2.1476738 7.167433 0.029567212 2.1801 -3.082634 1.7388413 -4.301919 1.127528 -7.537289 9.720085 9.213519 9.746344 3.3812718 -4.7150593 5.0830274 -0.08930475 -4.1566586 0.35324827 2.1095343 -2.3024418 12.107863 -5.3838916 -6.4258847 -11.767191 1.5924826 -0.52267504 2.7617288 1.4486141 0.16546604 -1.4430628 -5.8326774 1.7860901 -4.286952 -5.833063 -6.838161 -4.322568 4.635667 2.128462 2.178366 -6.7839675 1.0428375 4.983198 -3.308945 -5.2572346 -8.907737 -5.594946 10.013318 -6.235069 4.6719875 3.2940333 3.002262 7.6689124 4.262207 -3.264633 -9.168805 -0.57116306 13.187133 -9.112961 10.714269 7.496949 -0.10404682 1.858995 7.3499784 0.65451074 -10.707485 3.128836 11.692067 5.6299276 -3.340223 -7.24467 1.8678645 7.5308776 -3.3586636 -0.31462154 -1.0224267 5.9732995 12.394589 -9.916369 -2.9145856 2.9979806 -10.833025 3.8759274 14.928422 -6.2572336 -16.34352 2.3692424 -3.7642493 -0.3685354 3.6675797 2.1006813 3.297397 -12.763146 -1.6077853 -1.4436792 -8.613457 -2.480078 8.3853035 -6.36568 14.703263 5.1804852 -2.0659335 -2.985029 0.78512055 -6.1808996 11.313536 -2.1247342 6.749755 -5.3414435 4.193516 -1.8482047 -5.944284 2.2675617 9.765968 -1.0418272 -4.297621 -4.06524 7.4725637 -0.60835063 -8.8939295 5.837067 -3.7044237 -0.3205866 12.843964 -5.6082926 -2.0426202 -4.9560084 -5.971088 -3.7289019 -0.0315485 -2.630889 -0.2065349 -1.9580742 4.7452826 -12.296431 1.2407264 3.421806 0.046840843 4.7577424 -1.2758834 -2.5742064 11.678786 4.522006 -2.392003 12.000248 6.5232873 7.7774653 7.535051 6.2395744 -2.3223789 7.3873105 -2.8664563 -3.5286896 5.19776 -18.610586 -9.98658 -5.317598 -12.185727 0.56412804 13.372514 -7.4823365 3.2664843 -5.911322 0.23454905 13.586952 3.7584276 -6.384401 -3.2666163 2.8790839 -1.7050718 1.4819022 3.5958674 0.38307324 1.6378082 -9.502218 -6.050031 -0.8135904 -0.7019877 -3.423027 8.269476 0.42645496 -5.6933055 2.291175 1.6570022 6.7243557 10.214492 -3.3033233 -7.289068 0.7747964 5.00888 -8.16518 0.18596739 -10.709667 -1.8514858 -3.4794874 -10.280464 7.7213554 -9.190663 -0.96799946 -6.992419 2.1652906 -0.40641966 7.974639 2.7200513 -1.7274842 4.2987847 10.940478 17.877111 -7.8589125 5.421234 4.388817 -0.17549548 -1.1312118 -7.864894 -11.324082 -6.581887 9.520578 4.919203 -3.064378 7.99063 -3.1840153 4.975613 -3.3138995 2.245318 4.2047677 8.974777 -4.7981167 5.4663577 -4.356047 1.4277592 4.019704 -0.7264099 5.1078277	AMG-208 is a member of the class of quinolines that is 7-methoxyquinoline substituted at position 4 by a (6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy group. AMG exhibits antitumour activity, particularly in prostate cancer. It has a role as a c-Met tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinolines, an aromatic ether and a triazolopyridazine.
62506	-5.9166737 6.1326146 -4.973773 -5.8632383 4.7736187 -11.818395 -12.542718 1.9435259 -3.768211 -2.772101 10.947638 -8.274676 0.28281927 6.2616014 6.170589 -0.45940027 2.7112198 -0.34855902 -18.266195 8.773651 -10.605464 -5.7038755 3.56952 -9.61994 2.096332 -1.056172 -1.6556886 9.894698 -3.3950722 -6.189878 -3.4202595 -3.989931 8.709731 9.797464 -2.8237123 11.358122 3.1003804 4.748157 2.0153153 -1.1511022 -6.4579506 -0.33613265 2.984043 -8.273331 -2.4552422 -6.023399 12.794315 -10.940059 -3.1682067 8.338821 9.013539 4.182712 11.008377 5.703912 1.0410159 5.279921 -7.912546 -1.7856145 -9.454384 -1.8215152 1.4179474 2.8057892 -0.09065799 3.1554697 -4.8215594 4.0553427 3.3225462 4.125076 -2.6540282 5.470757 5.269906 5.7467794 -0.8383962 0.08817135 -6.247325 -1.3715645 -4.70851 8.679445 14.459512 13.779118 3.642516 -6.9139643 -1.6391553 0.14297551 -0.74334323 -3.191856 -4.2505546 1.45631 13.250474 -0.87874246 -2.9955626 -10.20958 -2.705453 6.2256107 3.320789 4.7458186 1.2759058 0.15767646 -11.760258 3.3999238 -0.6527021 -4.326004 -11.613747 -2.8475037 3.582615 0.39522702 -2.0439222 -6.306544 2.4389024 4.499064 -9.109119 -7.892659 -3.6394408 -5.0268755 5.9454813 -4.625963 5.6821585 5.515377 -3.0136135 9.335066 5.3597813 -8.784163 -7.180825 -5.5321565 11.288936 -6.0519967 9.839072 4.8935533 -1.6924164 2.1613977 6.3897176 -2.541855 -11.858611 8.6324835 10.47115 5.536175 -1.9596686 -8.147917 4.288767 6.851313 -1.7356572 -3.076728 0.3259864 0.2088587 13.202753 -12.922051 -6.812943 5.7879076 -9.287348 -0.38298076 12.754574 -7.325062 -9.592806 0.45117188 1.0057474 -0.124425575 9.4098835 -3.4985592 -2.7740474 -7.815616 -0.6927659 -3.09469 -10.937873 -1.0718707 7.26994 -8.014851 17.126324 6.388301 -7.2563047 -6.352259 -1.5093796 -1.3420178 11.812672 -4.753949 6.9631615 -5.8823934 7.170575 -1.4635141 -9.0835285 0.33196306 8.746782 3.3664515 -6.480524 -1.6081264 7.7355995 3.5168107 -10.628683 5.6969476 -2.3943784 0.37719914 14.285975 -1.0318995 1.4149647 -1.4458641 -7.5962987 -5.139847 6.115351 -4.2332087 -2.4414449 -5.3140945 3.0105786 -16.946474 7.636753 3.8109796 0.63310766 3.2968254 -3.0217566 -0.94794285 8.017695 4.250446 -8.3035755 12.74257 3.609127 3.7687159 9.979778 1.7269511 -5.59055 1.5033042 -4.960436 -1.61846 6.666622 -12.823784 -12.955659 -2.923714 -5.308043 -0.7972621 9.881484 -9.307214 5.1810145 -4.116105 3.8562574 15.812456 3.4208372 -3.0184531 -4.2690735 2.2133024 0.79654247 2.241031 -2.7572212 3.7850552 1.2984377 -8.696359 -2.622082 4.1279025 -4.541131 -2.4281702 10.40875 -0.7859305 -8.899601 1.7686144 1.3725741 10.017635 8.775409 -3.133462 -12.1347885 -3.3136623 6.848722 -2.2993245 3.9150562 -8.897345 -0.33309335 -2.4877245 -3.370007 7.814123 -10.635027 -3.7436059 -2.9037247 4.5944543 1.4707243 6.5832114 5.0095134 -6.4713364 2.3287003 14.375977 17.751995 -10.557187 3.6026595 9.488263 0.5523813 -0.1937929 -15.493553 -11.056245 -6.5314517 11.460763 6.928779 -1.3705184 8.40161 -3.5426726 7.2557034 -4.466777 5.691859 2.055053 7.7278013 -7.6511445 5.7214203 -2.5054061 1.7710396 5.4354477 2.2011235 4.363838	Sulcofuron is an organochlorine pesticide consisting of 1,3-diphenylurea having chloro substituents at the 3-, 4- and 5'-positions and a 4-chloro-2-sulfophenoxy group at the 2'-position. It has a role as an epitope and an insecticide. It is an organochlorine pesticide, an arenesulfonic acid, a dichlorobenzene and a member of phenylureas. It derives from a 1,3-diphenylurea. It is a conjugate acid of a sulcofuronate.
9210	-1.2087919 3.4845736 -0.68482304 -1.8114789 2.0314927 -3.873226 -5.7214723 2.856197 -1.7449657 2.5938306 2.7321594 -2.8038409 0.9747405 3.8606503 3.2834263 -0.9597205 -0.19697566 0.9312945 -5.112724 1.5958476 -3.4355536 0.542851 -0.5080992 -2.6752968 -0.5715118 -0.38679436 -1.7365482 3.4620657 -0.8017362 -2.8974438 -0.028297007 0.06286675 1.7884271 0.8976644 -0.12938836 1.1454118 2.6796606 1.346624 1.2209567 -0.89874625 -2.1216 1.3859408 0.97020316 -1.2388705 -1.9288198 -1.4466639 4.2516966 -2.0762696 -0.43623984 0.9999696 2.8827014 -0.25069365 2.061954 1.0662622 -1.4661652 -1.0001931 -1.6881907 -2.685221 -3.398398 -0.47498173 -1.0346413 -0.2907067 0.45053887 0.76020813 -0.99055016 0.11340803 -1.5532476 -0.32095647 -0.45795518 1.5311048 -1.4762478 1.58835 -1.0835199 -0.1002711 -1.2758436 1.2084144 -2.507267 2.6681323 2.4313035 3.1899226 2.1387913 -0.6405864 2.2282267 0.07168781 -2.2941356 0.4092683 2.2789693 -1.8651677 3.2177064 -1.644212 -1.661152 -4.4797335 -0.21219723 -0.20234737 0.51338667 0.40858877 -0.7823404 0.5310941 -3.4371858 -0.68220866 -2.7217731 -1.1636457 -1.4476601 -1.4233516 1.8331844 -0.2313618 0.72216743 -2.454983 0.7165264 0.9062817 -1.2687362 -2.3082674 -2.3969848 -2.5970607 4.1884923 -1.9039824 2.7445712 1.8344687 1.886903 2.8862615 1.327765 -1.3089981 -4.446555 -0.57029754 5.3672223 -2.6385562 3.5798879 2.8483706 1.6766374 0.11642209 2.0609329 1.2604139 -4.1628714 0.84163415 3.9211016 2.0817356 -1.5001607 -4.413424 0.7248908 3.2748623 -0.048702955 0.009970002 0.53899276 3.0619423 4.564111 -3.6597593 -0.27448627 0.9777698 -5.1772027 0.90481347 5.51606 -2.4095387 -6.7458425 0.49152544 -1.2448627 -0.8714083 1.222331 -0.016958743 1.2249901 -4.713036 1.1083133 -0.26652074 -3.1901882 -1.4231639 1.9381348 -2.9178462 5.4195957 1.2452348 -0.47782505 -1.5880934 -0.7608535 -3.2710202 4.3007274 -1.2910073 2.8007624 -2.61538 1.069002 -2.1104517 -1.9304988 -0.024717994 3.8070607 -0.4652772 -1.4925104 -1.3276508 4.2995796 -0.036121324 -4.069964 1.5088812 -2.6290674 -0.74389136 7.062793 -1.4646136 -1.6560129 -2.1781592 -2.840055 -2.3293657 -0.09561002 -1.1384681 -0.7863949 -1.707284 2.7230952 -5.072753 1.490315 1.69232 -0.22634336 2.3072073 0.73023146 -0.98661125 5.0813413 2.9727662 0.097016126 4.4703574 2.2996147 4.0973845 2.5921297 2.3278801 -0.53561485 2.8602614 -1.0171089 -1.5523231 2.0357285 -7.5775313 -4.043535 -2.5672858 -3.882182 0.42877376 3.9516025 -2.1919093 1.3396504 -2.9362898 -0.72566396 4.976155 1.1995066 -1.6109669 -0.70704734 1.4651779 -1.4190145 0.63755953 1.8217844 -0.32543308 0.45720214 -3.308618 -2.4927676 -0.10134557 0.28162915 -0.46724105 2.4549177 0.070812955 -2.5494933 0.42110607 1.2097958 2.7863564 3.585579 -1.580784 -2.8145301 1.0780778 1.4970483 -3.3304696 -0.33539075 -3.6107347 -1.9849887 -0.65060896 -2.726378 2.999102 -3.3172884 -1.2214441 -3.1072438 0.24385466 0.3523903 3.1252794 1.0310681 -0.11204007 1.5748069 4.2081923 6.761727 -3.441226 2.4453332 2.211284 -0.5109382 -0.0977591 -1.7049968 -3.989929 -1.4184059 3.7868707 1.5004115 -2.495114 2.6554718 -1.8676683 0.86616075 -1.8224481 2.1366012 1.640311 2.03782 -1.6053636 0.67771494 -1.5697697 0.5547129 0.8907994 0.089535914 1.3708435	Quinazoline is a mancude organic heterobicyclic parent that is naphthalene in which the carbon atoms at positions 1 and 3 have been replaced by nitrogen atoms. It is a mancude organic heterobicyclic parent, a member of quinazolines, an azaarene and an ortho-fused heteroarene.
266046	-1.8150829 2.6966765 -2.587854 -0.8209309 -1.387556 -5.596112 -8.026167 0.37221074 0.0803193 3.986086 8.542367 -8.645853 -1.4345379 13.941634 7.7416635 -3.140466 7.099314 -0.14112799 -13.358413 4.4789705 -2.7370727 -6.4818764 -0.8860513 -1.8538998 -1.94658 -0.07542665 -2.6650476 10.098651 -0.6286494 -4.3200293 2.076732 -1.5866425 3.8311934 5.3646817 3.578564 2.9437823 0.09730392 3.1267962 1.7676581 -4.6842217 1.0446448 4.747871 0.58396614 -9.4205475 3.4973407 -5.99075 6.5261497 -5.9195037 2.6158316 4.8311043 6.0541034 -3.7789845 6.341717 5.1692123 -0.43720886 3.9685717 -4.964405 -3.8970442 -5.210397 -2.669908 2.0266762 -3.0086079 -3.9325051 4.761291 -0.75760204 -4.4074445 2.8190148 3.181302 0.6110039 3.1085496 -1.6965626 -1.6827248 -3.4803522 0.59576005 -0.6671376 -2.5472984 -4.625843 10.642411 6.6904416 7.710869 0.38250405 -4.025447 -0.36677986 1.3931959 1.3865774 -1.5679992 -1.6645322 -4.662979 9.019943 -2.7102258 -1.9200542 -5.1372237 1.4506706 -1.9518707 3.7472742 3.9003356 1.3379723 2.4488862 -2.263377 -2.1052077 -2.6532667 -9.675801 -5.568961 -2.1778803 4.328914 4.2192197 1.6961012 -8.285517 2.3227656 1.5095899 -4.560775 -0.9810321 -5.643649 -1.9142197 8.562401 -2.962827 1.9260578 -1.3978417 3.6211293 6.1278358 5.2430787 -0.50430745 -3.3153257 -0.114786685 9.335695 -9.564863 8.115868 3.3466244 -5.101054 5.2950277 2.9728956 1.6136105 -8.243341 2.8844948 10.121286 5.1015997 -1.2458152 -1.1376805 1.9593711 8.706516 -4.893175 -2.8951156 -3.2404528 4.728336 7.223614 -6.0091844 -2.2763963 -0.004685819 -6.308503 -0.391051 4.726207 -3.1748486 -13.68366 2.746515 -2.122634 1.079828 4.706314 1.3028183 2.463023 -7.834715 -3.188917 0.65734494 -1.7556279 -4.3688426 7.3241606 -2.2747242 8.944131 7.119446 -5.8257127 -3.7741354 1.7519588 3.294261 4.7901573 -1.3804146 2.0576408 -3.1745145 1.8323781 2.2158751 -3.4558365 1.6898744 3.936986 0.5844855 -5.9250383 -4.728527 4.550236 -2.5201082 -9.264707 5.6671786 0.80681396 1.8937856 4.5384293 -2.9316726 -0.5661719 -0.9073342 -1.6343977 -2.7384229 4.548648 -3.1882076 -0.48031402 -0.8803263 2.7411466 -5.118523 1.7081331 4.450289 -0.587584 1.6089838 -0.20747867 -1.9190452 5.1699877 2.316996 -4.692956 6.896359 0.34392065 -1.9698659 5.1137424 1.7227205 -0.51429105 5.3545213 -1.768712 -1.627527 4.705633 -11.629473 -4.9132733 -3.0657911 -5.1799707 -2.394356 8.523934 -3.2220244 4.072582 -2.5706434 3.9681585 9.900489 2.500974 -4.8990693 -1.1719263 1.0016037 -0.9895961 0.05651498 -0.24787547 -5.5208206 0.40844634 -4.2019224 -4.6496377 0.37977678 -1.3317597 -1.2561051 3.901601 1.2200787 -4.0766783 -0.84881854 0.086474486 4.185715 5.7097774 -0.9194859 -2.7312922 0.82895494 2.32654 -4.6041713 1.7573017 -6.977367 -2.7941346 -3.7548978 -5.691611 6.441416 -6.746932 -0.07227141 -4.1484733 0.045499466 0.5618534 4.558638 3.9151046 -4.4101524 0.22292262 8.449175 10.992964 -3.5738204 5.7340856 6.462193 2.1214774 -2.2941184 -10.243231 -5.7209516 -6.543333 8.631764 5.08438 -3.8018496 1.4111623 0.9551453 6.693805 0.15547383 1.4602182 2.232593 9.729955 -2.710349 0.6737845 -4.7469273 1.0292854 -0.2994774 0.43042803 6.365474	Acronidine is an organic heterotetracyclic compound that is 3H-furo[2,3-b]pyrano[3,2-f]quinoline carrying a gem-dimethyl group at position 3 as well as two methoxy substituents at positions 5 and 11. It has a role as a plant metabolite. It is a quinoline alkaloid, an organic heterotetracyclic compound and an aromatic ether.
14671056	1.4915854 1.8465468 0.6469867 -0.2333669 -0.8151344 -1.2050457 0.81148595 1.7790126 0.40644768 1.3068655 2.2976918 -0.9415682 -0.6347097 0.63051206 -0.026377726 -1.5423911 -0.31689072 -0.21902059 -1.6594847 1.4905676 -2.8754182 -1.8602399 -2.318775 -0.28399065 -2.0461023 0.34782752 -0.7012361 0.74588424 -0.86713994 -1.580765 -1.2568991 -0.5796506 0.26976693 0.9952929 1.9931471 0.49410823 0.61795795 0.9407141 -0.20888416 0.49036425 -1.5929381 0.34147996 -0.32652855 -1.0576264 -1.0913486 1.4332924 1.747511 -1.0461396 -1.1413834 -1.3801812 3.2126107 -1.3787588 1.2986146 0.60143757 2.0463 -0.4656648 0.09813464 -1.2909703 -1.8860157 -0.65689874 0.76005405 -0.60112476 0.4725812 0.9964679 0.27813888 0.91756 0.9078311 0.23544092 0.7338081 -0.9390842 0.05059895 0.8696422 -2.5709212 -0.21256162 -0.3120647 -0.28276277 -1.983071 -0.17814994 0.20158246 0.1246629 -0.38768172 -1.445797 -0.9019238 -0.69100803 -0.40832663 -0.3883779 1.9517237 1.0405246 1.2110735 0.3415015 -0.4883116 0.06904514 0.14875162 -0.64014256 -1.7670571 0.9550738 2.8313847 -0.47451293 1.1517876 0.04259833 1.67082 0.8644672 -0.890332 -0.35428315 -1.5779247 -1.0422797 0.22022061 -0.69968003 1.2996342 1.8926768 -2.2513094 -0.8210839 -0.3366841 0.46937808 1.6903895 1.3756547 -0.058651276 -1.9167435 1.1014093 0.13132244 1.933657 -0.4032768 -3.4061577 0.4601922 0.065393776 -1.5568017 1.9653777 2.1328719 0.6833787 1.2935656 1.3538826 -0.008482098 -1.5946983 0.81242764 0.99088955 0.32076496 2.587465 -0.31775 1.9197651 0.2834886 0.72546685 0.60797805 -0.6882211 1.0822829 2.0513659 -1.8627169 0.3206948 2.5940557 -0.4501574 0.1659164 1.1202374 0.5510279 -2.3902805 -1.2802612 0.5394825 0.82609975 0.9621579 1.7032812 0.7236721 0.018876098 -0.20179781 1.3379161 -1.7139707 -0.43029 0.40256327 -2.1961777 1.412505 0.7547894 -2.6385229 0.44052956 1.2228225 1.8131145 0.4433522 -0.19267765 -0.3450081 -1.2134198 2.2034967 1.143149 2.6724503 -0.7410884 -0.5169107 0.671958 -0.98530835 -0.90853316 -0.5947201 -0.24762872 -0.4255374 0.36874795 0.9171908 0.29687205 0.79291415 2.829116 0.5473769 -0.28391704 -1.5246818 -0.2948384 1.2228042 -0.30627915 -1.3316283 -0.20515873 -2.3757935 -0.9531925 1.8824971 2.2894588 0.92699075 0.95975494 0.055600114 0.56744576 2.0874574 1.9725858 -0.59633726 -0.18198463 -0.39768112 0.22164348 -0.5374908 -0.5429062 -0.11621745 1.345774 2.0651405 1.1277238 -0.8889023 -1.0896018 -0.76049775 0.9774193 -0.95566285 -1.5664915 0.31782255 -0.8178676 -0.796195 -0.36498576 -0.23503835 2.0187373 -0.15451095 0.17830476 0.55159914 -0.45702633 1.137313 -1.3883696 0.503431 -0.34447268 1.2475985 -0.27200907 -0.24766418 -1.146462 1.5092335 -0.2718829 0.15925859 0.8755048 0.17363991 -0.7343801 0.41270396 -0.36216232 1.1243061 0.22349265 0.45723033 0.8134766 -0.20876867 -1.1242722 0.17254037 -0.025158137 0.4262055 0.45508784 0.10490057 -0.47788277 1.0787722 -0.50576794 -0.051800996 -0.46158186 0.94078904 -0.65079457 -0.14947294 1.1677878 1.9908559 -1.001073 1.8057457 0.031395987 1.2399809 -1.8676257 -0.121582225 0.47043765 1.1394736 -1.812726 -2.0644548 0.06266882 1.490124 -1.4257748 0.31531063 -0.75868374 -0.5389927 0.33008647 2.0038822 0.37654966 0.20867014 -1.5509338 0.29549423 -0.5585676 -1.3654758 1.6735368 0.8090198 0.67367077	Methylphosphonate(2-) is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of methylphosphonic acid. It is a conjugate base of a methylphosphonate(1-).
4113470	2.6201148 2.2410638 1.612854 -5.830943 1.2467798 -3.4741929 -1.9162486 5.0222626 -4.693235 2.7739391 4.187747 -6.6310363 0.86233646 -3.369062 -2.4055767 -4.3016396 -1.8276613 4.003307 -6.039464 -1.1234841 -5.061399 -3.2284653 -0.16297986 -10.746882 -1.2637866 6.7209625 0.72333544 6.0778966 -4.446411 -4.6232424 -0.17690203 -5.023056 -0.1556819 4.9193115 4.5812483 4.2184873 -4.123231 11.601944 -1.6935407 7.3788013 -2.5538228 -7.6968403 0.29715207 -1.3052108 -7.8428297 0.19862008 -2.3074987 2.1127918 -0.68971115 4.5232043 5.886532 2.8215685 4.876349 5.4537745 3.6636457 -5.4906197 2.106794 -2.2954497 0.43120143 -1.9058886 -1.2641273 -8.372268 0.3418082 9.348048 5.3228564 0.32574955 -0.8364546 -1.4420942 2.814708 -2.0516958 0.04569149 -1.7310208 -3.7567766 3.883635 -2.363239 -0.2044825 -0.1571384 3.5720453 0.3836054 0.5626832 -5.076798 -2.693293 0.024685092 5.1339574 1.7301624 -0.12592235 2.0585196 3.150446 7.859502 -4.1015983 1.8031285 6.50856 3.8566236 -0.85842067 0.22285613 -0.6807702 1.3506403 -0.28464496 4.228807 5.9189487 4.2913656 3.3539677 -3.857204 -0.5912286 -7.9212294 4.6067557 1.7968893 0.6612742 3.0689418 7.072047 -3.556569 5.1850524 -6.313142 -1.1555034 1.1804978 -0.7081093 0.2825976 2.2899678 4.805897 7.2576337 9.683707 2.4696805 -5.8039064 -1.0251288 2.1681142 -10.685854 4.8145275 7.738705 1.9436816 4.1836586 9.208481 -6.2936153 -3.1125498 2.9270806 4.7376285 -1.4373347 4.482234 2.0944185 10.968991 -0.9676188 -5.323861 1.2461895 0.12057117 4.468672 8.608968 -11.519604 -4.0116134 8.4148855 -5.473846 1.5802702 2.3462214 0.079615176 -5.4756217 1.6202319 -4.430437 2.719234 5.1146297 7.8084884 10.97341 0.031785898 -8.381756 2.114016 -4.545335 -6.297658 6.0448856 -0.09899641 3.9850783 7.6132064 -3.9017484 6.1505895 3.1673777 6.6074815 -1.2325349 1.1161863 -1.690397 -0.78257364 10.140953 3.954263 -9.072317 -10.823955 2.0892382 1.295633 -3.5705967 1.4968916 5.7679644 3.1806586 -2.3589983 1.0547277 4.0094895 7.8559575 2.4931574 10.364593 -2.907777 -0.043376923 -2.0593638 1.188738 0.6074836 5.978332 4.160713 0.6680473 -6.512428 -1.0126137 2.844899 3.7419937 0.6118332 -6.6712384 1.1336735 0.809057 0.1354658 1.0276364 -4.030415 -0.9396386 4.292245 -7.4917393 1.3174542 -1.7963353 -6.797233 -2.3536975 6.341377 -2.4191697 -2.61578 4.378666 -4.6582594 4.022858 -14.5556965 1.4359322 -2.9792507 -0.018707484 -6.021783 5.41704 -0.687986 1.3634884 -5.1207876 -3.6750574 0.8735377 0.7476048 9.328135 -0.0020507276 -2.577272 1.8194181 -0.05381176 -2.6896915 2.3168633 -1.916237 2.829855 2.1254148 2.8442378 -1.1867034 -3.4562864 5.303536 5.252849 -0.997612 -1.6790874 1.8489256 0.86599904 -2.050452 5.0526867 -5.852785 -5.531195 -4.4987736 1.7959714 -4.77453 -0.18317565 -3.578981 4.0500464 0.40530497 -0.06416905 -6.1149983 6.3942456 -2.4176924 -4.765735 -2.8803573 3.0176704 3.2810066 -0.082978666 7.804248 -2.493843 -3.261663 4.6714067 -3.852253 -4.6838098 -1.2643293 -2.687039 -3.0989122 6.8891544 3.072767 1.8169509 -0.6802978 4.8015413 4.114036 8.256477 2.659958 4.558565 0.0059239324 2.4382832 -6.212043 4.4858723 -0.3745172 4.355942 4.4783134	Margarate is a straight-chain saturated fatty acid anion that is the conjugate base of margaric acid, obtained by deprotonation of the carboxy group. It has a role as a mammalian metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 17:0. It is a conjugate base of a heptadecanoic acid.
15649436	-2.7490153 7.2823176 -4.386567 -0.5705089 -0.9413528 -5.570735 -7.098631 1.9160064 -3.7645423 1.103744 4.7989197 -5.4726562 2.1900158 8.529108 2.6793075 -2.6467428 3.303562 3.5530708 -7.0983295 3.3424275 -3.311581 0.6659594 0.9141108 -4.6731763 -0.13155016 -3.434694 -1.6766016 5.2014165 -2.4043198 -5.7436395 -2.6727617 -2.029513 2.7822223 2.4758303 0.84690315 4.8748384 3.2821357 0.043535855 -1.1178788 0.1307556 -0.52051973 2.3691866 2.724271 -4.9538846 -3.6301131 -2.3672504 6.366803 -2.1468532 0.099023126 -1.5073498 7.807514 -0.23930462 2.2624373 3.5458956 -5.62127 -2.438124 -3.0428483 -6.325379 -4.6237373 -0.34897375 -0.810932 2.3923857 -1.8427553 1.4899268 -1.7398753 3.2517743 -1.5162256 2.4634097 -2.5062177 1.5484169 0.59760606 3.2970617 -2.1926672 -1.1306007 -0.44070563 -3.312999 -4.7467065 7.593396 7.5949864 9.335337 4.590893 -3.727829 2.127525 3.801115 -3.3859189 -1.0746284 2.0856407 -4.17485 7.3221464 -4.188484 -1.8230171 -6.0459414 1.230783 0.88960725 -1.6898074 3.1033354 -0.63195753 -0.06931537 -6.8448186 -0.025708228 -4.141054 -4.490576 -5.472955 -1.3435979 3.9476507 1.193131 2.6535041 -5.3687987 0.41831663 1.9893148 -1.1287953 -5.735014 -5.754452 -4.529106 6.1532097 -2.0835176 2.9614098 0.8011352 1.6664635 5.2873774 1.4191635 -2.7886221 -5.9573426 -0.98843855 9.644374 -7.3055997 5.8548775 4.060345 2.7805402 2.415737 5.3393764 -2.0654368 -7.4602923 -0.13489681 7.7202315 3.4323268 -0.7754791 -5.380238 -1.1742826 7.001883 -1.2248077 0.06998582 -0.15394758 3.8897245 10.281489 -2.611092 -2.8155458 2.611774 -4.0910506 0.06648557 9.510569 -6.5681396 -15.319501 2.3599875 -1.4306563 -2.8872337 1.9569252 -0.7568543 0.5987712 -8.05924 0.96636605 0.835044 -7.248358 -0.8095149 5.5191164 -2.6246815 10.17041 4.06413 -3.2204587 -5.355974 -1.7463615 -0.61785233 7.4208083 -1.5007455 4.1480346 -4.285939 3.5042117 -0.18830758 -4.3154902 3.4476087 6.836885 -1.0569403 -5.379697 -4.3921347 3.5130541 -2.900199 -9.393909 5.3250866 -2.1013048 -1.3562905 8.449248 -1.010085 0.7859513 -2.89872 -5.000615 -1.4389675 5.4979005 -1.9697086 -1.1517137 0.80809313 2.3415482 -10.320749 1.0930928 2.186868 1.8967563 2.9496388 2.6484616 -7.1290417 6.963817 1.3681234 1.1318316 9.123259 4.107092 3.0379386 6.2505956 0.21891874 -0.5934785 2.1134539 -2.2129612 -3.331812 3.6270397 -10.228136 -5.3733993 -5.07021 -8.129916 -0.19008988 6.4820232 -4.819868 1.3293308 -4.9253817 2.3721418 9.657308 4.930646 -2.1161427 -2.2204435 -2.298279 -3.1120799 -0.16960868 1.3451897 -2.1534975 -0.44979906 -8.193312 -5.257525 0.43299672 -1.8785287 -3.2302995 3.9161065 0.62907493 -5.1095223 2.8242726 4.6730065 7.3951406 3.3636756 -2.430127 -4.076553 0.25353482 5.000173 -3.7563 -0.1877785 -7.5614963 -0.7315876 -4.0923815 -9.343342 1.9399356 -7.9811463 -1.3444657 -0.9587637 2.14007 0.82388675 4.8753967 3.203376 -3.4739554 1.2688266 9.775025 7.08916 -3.456893 4.2070656 7.002013 -0.80556667 -3.9294097 -9.853391 -6.376599 -6.4601665 8.052813 3.610761 -2.1971886 3.0134292 0.0979454 4.5309157 0.3317401 0.06357877 2.1488082 7.3124866 -2.634931 3.9291227 -3.1745028 2.942587 0.7799366 -0.15917018 4.0812306	Dehydrocyclopeptine is a 1,4-benzodiazepinone that is 3,4-dihydro-1,4-benzodiazepine-2,5-dione substituted at position 4 by a methyl group and at position 3 by a benzylidene group.
6080476	6.006912 5.5655246 0.7582902 -6.4943585 -5.481846 -4.351678 -7.2211103 0.20537078 -3.8241425 7.620688 12.753128 -6.431544 5.6015596 9.076014 4.9342246 -4.8463387 9.2808695 -1.1327646 -11.275481 3.140468 0.011179477 -7.855502 -3.837504 -5.927587 -7.675406 0.8459577 6.223559 15.565495 -2.7790027 -8.143505 -0.39123416 1.4214598 -1.950085 4.0582232 12.714239 3.9091961 2.484155 1.7653581 0.55866003 0.19299802 1.0317785 0.27438074 5.184191 -4.881763 -0.56785166 2.638486 0.22477299 -1.5221786 0.57026464 0.72197676 6.86307 -1.8190683 1.4588807 2.4588044 0.59373444 1.9073814 -3.392848 3.4072754 0.53080875 -2.5550478 4.6929426 -1.942182 -2.1667113 8.46456 -2.6100147 1.2001489 1.9217575 2.1538339 3.3042436 -6.4159856 4.157119 0.5133884 -9.65355 -1.8752528 -1.7646585 -2.9127553 -6.7291718 8.669319 5.6185045 4.022927 -2.9913752 -1.0292852 -0.33888108 7.707064 0.78897685 -1.5772828 -2.9426894 -5.6509123 8.084631 -3.5496485 0.926099 -0.7900143 4.1978455 1.9089009 0.114057906 2.382439 1.1483948 1.6858667 -3.8236117 -0.20616102 4.383728 -7.553172 -5.858406 -0.3505023 0.64994335 5.1578736 -2.4745486 -3.0519238 2.1401682 2.93292 -3.4372985 3.7504976 -6.6944284 -7.651778 3.4489954 -6.000523 -3.4696465 4.2820163 3.8922548 10.071989 5.9194756 -0.35521042 5.700398 0.04633981 5.881044 -11.843474 7.606803 3.496711 -2.884044 6.580908 1.046455 -1.5034611 -9.889591 3.080347 7.244545 0.40593833 0.7332013 -0.819664 12.2793455 9.487073 -3.4905882 0.7245778 0.43179327 3.753649 5.4829073 -14.654061 -6.8667393 5.729025 -5.4323955 -2.3357093 -4.768346 -0.9926239 -10.137919 4.8263617 5.660916 -4.4142413 -0.08667761 6.9955754 9.566035 -6.1402864 -6.273219 5.8034325 -0.660632 -4.3703804 0.41722354 2.3861794 4.602332 8.2268715 -4.800179 -1.2669562 0.7444203 10.169649 -0.49307978 3.3917131 -4.678345 -0.37683138 4.5387564 6.2061043 -1.763597 0.6717816 -0.11993713 -0.44437957 -8.562431 -1.8762977 0.9791806 -1.5726829 -7.445645 1.5061948 -1.706826 0.07891041 4.7744637 6.687065 3.8588603 -3.7160735 6.0252542 4.373621 8.447513 -4.5092916 4.5887403 4.3206525 4.8393717 1.8052528 1.992715 4.3761024 -1.5905594 -0.83456874 3.5374506 -5.387251 5.0303125 -0.6577334 -0.5962827 4.155194 2.4863741 -4.0201254 4.2353473 -1.6079792 2.24508 -2.8715189 1.9727982 0.7517528 3.1807818 2.3345337 -5.82681 1.6937386 -4.108743 1.1039374 -0.5624493 0.81584305 1.9497259 3.9143589 0.9209105 3.8925297 2.4381351 -4.720687 0.4901801 -3.152834 -0.811915 -4.03352 -4.4026594 -8.6619625 -3.8227801 0.17014468 -2.0732107 -2.1427479 -2.1448476 3.923297 -2.8562722 2.972161 -3.767367 2.5695338 1.4789333 3.112783 -0.44792962 0.73199445 1.1643116 -0.9936718 5.117925 -2.0925503 -1.5627335 -3.663056 -3.0159845 -3.8602388 -6.6976876 -1.1518599 -5.082691 4.2165484 6.3657594 2.0454643 3.8986492 -1.5243831 -2.234046 -3.3192873 -0.10926463 5.4940653 -1.8816335 2.5605721 -0.22023591 5.658278 2.22096 -2.4138591 -10.7851305 6.389317 -2.9751747 0.45395494 1.5104254 -0.65898454 -3.5975764 1.1943588 6.9814434 6.708583 2.614247 1.7375681 5.4602227 2.4569287 -2.8564322 -6.971158 0.5465002 1.9772737 2.6733472 4.0460095	All-trans-4-hydroxyretinol is a retinoid that consists of all-trans-retinol having a hydroxy substituent at position 4 on the cyclohexenyl ring. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a retinoid and a diol. It derives from an all-trans-retinol.
25246283	4.0417385 2.7258759 3.2567382 -5.21551 -5.0257673 -6.688097 -1.9464394 2.3537068 -3.226458 3.776069 9.295895 -2.5447729 3.860626 -2.3164473 0.26304632 -4.5105395 2.06631 -0.4838724 -4.115557 3.0046628 -3.7403088 -5.3546276 -2.351176 -7.1617417 -4.7133737 2.2021484 5.602792 8.754587 -3.2175982 -5.7711234 -4.097897 -4.0798416 0.23720333 3.4604268 6.8853245 2.2650561 1.8050716 3.0179303 2.1239133 5.6621213 -1.0203232 -0.8743803 0.42086104 -1.8032677 -1.3098648 3.3060548 -0.081898645 -2.2424011 -3.3824089 -1.4457248 6.639257 0.20490824 0.6798132 3.9791265 1.6640066 0.7872135 -1.0717628 0.84331906 -0.6678996 -0.6804861 1.713277 0.72582686 -1.0120506 2.1618447 -1.6151396 2.4285927 2.8223171 1.5419683 5.2211647 -4.628982 4.58278 2.8960178 -5.9357586 -2.6636114 -5.3252993 -2.7961411 -7.370278 1.8789726 2.0227845 3.423889 -3.5976954 -4.7638693 -2.2862518 2.2662866 2.2252192 -1.626253 -6.9320474 1.2193887 0.72149974 0.8538041 -0.3343532 1.0856681 0.9856076 2.979109 -2.781763 -0.11074014 1.69201 -3.2554367 -3.4541705 0.24523228 3.8747745 -2.8465583 -2.639642 -2.5225868 -2.6185474 1.1956408 -0.77810484 -3.7894988 1.5128828 1.9910362 -0.54821205 -0.6066287 -5.782972 -2.8869104 3.8016887 -0.39585432 -1.6968161 2.9339945 2.8736157 3.7304487 5.4886403 -3.91812 2.4836426 -3.0460956 2.1677282 -5.8377013 4.790685 4.6876645 -1.7508699 1.296353 0.96284175 -3.8921032 -6.3209977 3.2420743 2.2694356 1.2909207 1.8652645 -3.1409328 7.4265723 2.6257734 2.2557847 1.0957669 -0.024068922 4.0369554 3.6801424 -8.606585 -2.043666 3.9897819 1.9109366 -1.3282461 -2.5475233 0.6185275 -2.3294554 -1.5677551 2.2638607 -0.9169685 0.4552453 1.8558455 4.055542 -2.3533316 -6.0727844 3.871493 2.4972348 -2.9423902 2.5366364 -4.837066 2.8442953 5.9125247 -4.38086 0.9641454 -1.0643077 5.6761594 0.071215674 2.9403934 -0.8498652 -0.5830368 3.1846218 2.6053705 1.1947869 -2.7415667 4.218944 -2.3104303 -5.6859703 -0.0156155825 -0.19900468 -1.8570962 -5.6824865 2.207089 -1.3550928 2.205372 4.8146505 5.626087 2.5387862 0.6852995 -1.224328 3.0285695 7.4208736 -0.8988948 1.4694493 0.021371663 -3.1277103 0.78481054 1.8276079 4.083676 -1.9582528 -3.0974116 3.5761633 -1.0580207 3.086472 0.08305925 -2.7935634 1.0698049 2.7604806 -1.9093912 5.4655256 -2.5953975 -2.544122 -4.9220867 1.5004436 2.304761 2.2962725 4.5929375 -5.7928324 2.73694 -4.4194007 2.9968145 0.49264726 1.5208849 -1.4428805 1.2957386 0.3689033 3.6111746 -1.904783 -1.7754716 0.31089193 -3.1236763 1.4378724 -4.6066794 -3.3055604 -1.4878812 1.4356222 -1.015121 -2.5050168 -1.8263421 1.7450343 0.16461165 -0.756506 3.1940715 -2.6057792 1.0233133 3.6466062 2.0603585 -1.1122458 1.2965631 -0.86192334 -1.0947359 4.8759503 -2.495001 0.6444549 -4.7947626 1.8294834 -3.5255146 -1.126605 -1.8393388 -2.374916 3.5826135 3.5527103 0.76162046 2.8780944 -2.8133743 -1.5541993 -0.38142753 5.33379 6.0110826 -1.0304414 2.1507516 2.4752505 0.9289957 -2.344356 -0.9692341 -5.4915643 4.383217 -2.8243234 -1.2336723 -0.13273245 1.1691723 1.3426428 -1.3982091 0.49930033 2.242326 5.685223 1.6646541 -0.37893078 -1.2589213 -0.96132165 -1.9982182 -0.63281024 0.3513769 4.2780185 2.8643441	3-(2-carboxylatoethenyl)-cis,cis-muconate(3-) is tricarboxylate anion of 3-(2-carboxyethenyl)-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 3-(2-carboxyethenyl)-cis,cis-muconic acid.
5281809	0.086268514 2.9777794 -3.107016 -1.483059 -1.2756107 -5.690169 -6.137041 4.126278 -0.061800897 1.996174 8.606855 -9.074449 -1.5046804 14.268291 6.6406407 -3.1788282 9.569251 0.5477977 -12.48215 3.5283778 -4.536754 -7.6740923 -1.7011567 -3.1854866 1.1606154 0.19063129 -2.1883745 10.888656 -2.4837732 -4.561186 -0.7221183 -2.2636883 4.819065 4.351923 3.0676455 3.5385902 1.0525725 2.9528239 0.16369674 -2.8745348 -1.2720238 2.0418625 2.9666367 -8.702201 2.1938658 -1.9531599 7.880634 -3.6666214 2.3602 5.890343 5.2099853 -1.7118168 4.128507 5.5512347 -2.5475821 3.9144385 -7.2778335 -4.587194 -3.3178864 -1.0563608 -0.3259955 -2.537579 -3.0543687 3.332662 -1.3190329 -0.53958404 2.3251133 3.9552433 0.012758315 2.3069026 0.7126701 -3.615165 -1.0268149 -0.48147857 -0.5621728 -4.5122886 -4.6273904 13.317946 8.99253 8.065028 0.6111501 -4.950518 0.93613166 2.28525 0.2273173 -1.6114383 -0.33563057 -4.0641446 10.941888 -4.315871 0.75721604 -6.9756265 -2.5735633 -1.3710144 1.277068 2.8853977 0.20823424 1.5787627 -5.625054 -0.587581 -1.9520669 -10.140936 -7.399441 -1.6269597 6.077614 4.1397305 0.3746857 -5.5743856 2.668511 -0.090150386 -6.6604247 0.80588627 -1.9919847 -0.7109263 9.74694 -5.424906 0.7735614 -3.167641 4.997866 10.743259 4.4011793 1.6502848 -5.849285 -2.8798482 9.957477 -8.974899 6.4311843 5.680765 -4.162045 5.0794883 3.2655137 1.9158496 -9.138612 2.899915 11.745118 5.8577385 -2.0156422 -3.7865992 2.794679 10.088063 -3.0289164 -3.1858702 -1.0873537 8.044492 8.836903 -4.9650636 -2.158375 2.3690653 -7.3542314 -2.841765 5.2533174 -3.3699937 -14.015062 2.9928312 -2.6947353 -0.36662498 4.8549695 1.3552126 0.3612793 -8.751974 -1.520241 1.4245167 -2.2205954 -6.6561775 6.1536307 -2.0502625 10.621508 5.392466 -4.231578 -5.920014 -0.17763926 5.276693 5.608348 -2.3250768 -0.34918922 -1.2654722 2.4322586 0.31510064 -3.178965 3.8842432 3.9206493 -1.4348909 -8.8797035 -2.8556998 3.1094909 -0.16672105 -7.6945434 4.6423683 1.0531812 1.3943428 7.391877 -1.4215249 -0.3882107 -0.55926275 -4.6287456 -2.5598023 5.495295 -2.3418756 -2.909864 -1.7743564 1.993005 -7.0571804 1.8193175 5.096152 -0.26675183 1.0997653 1.0272392 -3.203603 5.43414 1.7356884 -3.4231632 5.6890664 -0.10271694 -2.301747 4.8930664 1.9387789 0.3725948 4.124471 -3.8416095 -1.5372343 3.1145236 -9.917643 -6.789729 -5.16621 -4.7623777 -2.8709245 8.144444 -3.96816 3.6605444 -3.4353864 5.0591087 8.537326 5.501691 -1.6444924 -3.6896796 -0.9175782 -0.85700685 1.8691567 -1.7595534 -5.8050036 1.246481 -7.464613 -8.256825 0.7652588 -0.42518342 -2.0343838 4.839828 2.2958786 -5.496329 -0.17408016 2.3392735 6.071779 5.250871 -0.23351753 -4.8992505 0.4310763 5.340414 -4.852415 1.94263 -9.973481 -0.9314791 -3.2554338 -5.854786 6.3908114 -9.279525 -1.2772484 -2.2071779 -0.25558028 2.557008 5.2142735 5.8166885 -5.1297626 -0.86927396 13.14079 11.9690075 -2.797859 4.294089 7.468994 -0.27313557 -3.0517244 -12.892606 -7.3870583 -5.5835695 8.443087 3.795589 -5.286726 -0.47707403 0.691173 10.003095 3.3624408 2.6796813 0.7717927 10.066242 -2.197731 1.098544 -6.0174637 2.443274 -2.1760743 2.1394446 4.418422	Sojagol is a member of the class of coumestans that is coumestan substituted by a hydroxy group at position 3 and a 2,2-dimethylpyran group across positions 9 and 10. It has a role as a plant metabolite. It is a member of coumestans, a member of phenols and a delta-lactone. It derives from a coumestan.
439479	6.3628516 6.4968 -1.8235745 -4.3516836 -4.945511 -9.669587 -4.7122912 1.4786842 1.056746 10.054282 6.6382823 -9.810816 -2.3974957 10.971062 1.398092 1.4590765 10.208013 -3.6125627 -14.414895 6.58158 -9.110977 -10.95929 -8.71462 -3.7267861 -11.813869 4.141388 3.941229 17.78054 -1.2728941 -7.344601 1.3264747 1.4421536 -2.6214728 8.893701 15.831146 1.3541906 -3.0779192 5.7996984 -6.9588675 1.1121055 -6.901732 -1.175839 8.685419 -0.661218 -5.1442814 -2.2263994 3.143288 0.3952325 -1.6270899 9.206437 6.9217844 -4.4616795 7.9380913 -2.358034 5.5660257 4.4713807 -0.75134784 7.1135583 -1.8650633 -1.7770282 6.5065284 -9.597452 -1.2042999 14.2849865 -4.963277 -2.301357 4.2156124 7.07794 2.705129 -8.187773 -5.0044527 5.319007 -9.398566 1.9978123 3.1338313 -5.5501375 -6.6683965 10.088417 3.9601965 5.641657 -5.970658 -1.7832246 -1.4437144 10.043903 2.385871 -9.381102 7.369661 -4.3542185 15.009718 -5.3945465 4.7871494 -1.0818123 -2.050353 1.4005632 -3.8362808 5.5083947 0.15995353 1.8232738 -4.0655265 -2.8820617 3.5308328 -6.2859263 -10.68759 -0.34834594 7.230221 5.592157 -9.867609 -4.894009 -5.598553 9.495978 -11.92259 1.7385517 5.280417 -0.8844004 8.076377 -8.063841 -1.5598972 2.9916844 8.399126 9.745069 6.497414 3.760955 -6.3962326 -1.8019682 6.796941 -14.996425 13.198638 7.4891014 -8.3920555 7.42271 6.54511 2.166239 -11.147754 4.3551884 9.906395 0.008941561 6.7925677 3.237842 10.932113 7.7578235 -7.7314982 1.513957 1.7742063 5.3440924 4.7234974 -5.8946385 -8.40447 8.28667 -7.6224337 -0.08959341 -1.2661519 -2.033773 -9.735061 2.6915898 4.9106627 -2.9398026 8.976425 6.628055 9.706482 -3.5228024 -11.093279 2.4851944 -6.916422 -5.62373 -10.88389 -2.024001 12.208034 5.1470337 -8.362502 -3.666068 -1.1266297 7.973051 0.9705624 2.720126 -4.357779 -3.8120544 4.4528394 12.101183 -4.9465094 -1.5223691 -2.812389 6.173425 -8.073442 1.1210022 5.5927567 0.9033835 -0.5987734 -3.3645296 5.237213 5.6571646 8.339656 10.099804 4.313349 -7.2923717 3.304247 4.6781664 6.3687963 2.350017 4.0129595 5.783712 4.4000607 2.4477906 7.1535025 8.157068 6.5022225 3.8784597 3.3124638 -0.9875419 4.047839 6.4359217 1.6338466 -1.9877465 -7.3791275 -7.0557504 -1.0445178 3.7277908 2.101317 -3.0304847 0.25011566 -2.9438362 2.0295775 -6.7365737 -3.9507167 2.5449982 -2.4124994 -7.641774 -8.314086 1.5469676 -1.2820113 8.349991 2.262008 -0.5736234 2.8254783 1.1865772 2.697787 2.5200946 7.112634 -0.16685091 -2.1692283 -9.206738 -8.697352 -1.1307192 -2.6537673 2.0899668 -2.7151382 1.3938212 -3.1650777 3.1971688 -3.523895 -5.478689 4.656169 1.0172077 -3.5426147 5.08334 1.6419364 7.598043 5.888475 -5.8797073 -1.8727785 5.6810265 -6.0812864 0.60475016 -3.8834682 0.40539816 -2.93227 -2.2374587 4.0146127 -2.886817 7.188772 -1.1914825 -2.4121892 -3.87222 -4.135942 3.6000695 11.018043 2.4882522 0.102458045 -2.886674 0.09203403 -6.388283 -8.552731 -3.2361114 1.3351567 1.4792256 3.1949213 -8.805431 -12.879684 -3.3092217 11.157952 5.178965 2.2794936 -2.6429682 15.67356 -1.1571842 -5.2941923 -14.399457 1.5883508 -2.310534 3.3982847 4.938359	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al is a cholestanoid that is 5beta-cholestan-26-al substituted by hydroxy groups at positions 3, 7 and 12 respectively. It has a role as a human metabolite. It is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-oxo steroid, a cholestanoid and a steroid aldehyde. It derives from a hydride of a 5beta-cholestane.
24890130	-1.8294622 5.0067987 -1.2183346 -9.257557 -0.09170872 -11.886809 -1.7775741 4.299932 -5.585004 0.76416 5.09697 -10.358779 1.0669775 1.1961702 -0.2318227 -3.859967 -0.5111978 -1.3915554 -11.036175 5.6101074 -9.131292 -7.0177 -2.082067 -8.976149 -2.0173361 0.38053188 3.825017 6.264524 -5.091946 -7.479431 0.24184193 -4.8154993 0.9146644 6.1831584 2.3930204 5.946582 -0.089822076 4.3139906 -0.22290081 8.687824 -3.4000177 0.99700284 -0.80902946 -2.7314904 -10.391681 -1.9532846 3.2494707 1.5808403 -2.4838955 8.222616 7.6362247 3.9150183 0.6787838 5.489328 3.1525202 -0.3390254 2.305219 -0.4644422 -1.7527101 -3.0193293 -2.0310206 -5.3261437 6.862053 5.478655 -6.699522 5.003866 5.4974236 3.1968772 -0.7286174 2.1337824 1.4123852 6.8402734 -7.205235 0.7635353 -4.8022428 -1.7879949 -5.8841944 1.8375224 3.4414694 8.836027 -6.6847997 -4.7938075 -2.482392 5.037145 4.9785066 -5.1511455 0.14222836 3.6170928 7.9512777 -0.8209912 -1.7307441 -2.5619311 -1.9805595 4.3152037 -0.54343194 2.8044903 0.6658334 -0.22442472 -8.363617 1.9392015 2.2500648 -0.0022405833 -6.0950837 -5.820614 2.1101053 -2.9395049 -3.8145068 -0.5898416 -1.0406345 4.5371366 -6.5655627 -6.891632 -7.635543 0.5382447 2.5601368 -3.2622936 4.9694734 5.505961 2.3035488 7.3084393 1.998559 -0.17255132 -6.734605 -1.1563674 6.0889635 -8.085144 9.844856 12.870733 -1.2587099 0.83714306 11.860531 1.4534987 -8.758814 5.84996 7.5696216 -0.9771833 -4.144813 -2.3516707 12.868922 0.3132297 -2.397112 -2.667615 0.5038492 7.048789 12.69174 -13.071239 -2.3274899 4.5240655 -7.85209 0.69499063 5.544969 -4.0309954 -10.075266 4.23659 -1.719504 0.3589511 7.432163 4.337643 5.9348197 -5.6923423 -8.63911 0.30051565 -3.3722389 -7.8341236 3.6681786 -7.626289 15.302822 4.3200207 -4.4100657 -2.009804 -2.890563 5.9704146 5.2800817 1.3090878 -0.37799418 -4.456962 13.597585 8.13899 -12.537637 -11.854816 9.026344 -3.2244766 -8.028826 2.8140624 7.729753 3.8384125 -5.996694 2.2284753 3.344716 6.823075 10.493109 6.029522 2.974144 -6.125832 -4.2132897 0.5270444 4.868699 3.261903 1.7001565 -2.8626027 -4.9953384 -7.1916084 1.7941791 5.585524 -0.79118216 -2.072904 5.673193 1.6484499 8.055026 5.024487 2.0588875 2.396073 0.879355 -0.7488105 3.9088528 3.4588783 -8.237342 0.5415477 4.084711 -1.1847031 -0.13422315 -0.2072745 -7.210857 2.8731923 -12.06623 1.5831031 -0.47162938 2.8678436 -7.094417 4.066454 2.0680525 6.9404306 -6.409564 -4.235144 2.0108485 2.1394646 3.0730877 0.17539504 -1.6604372 -0.4474837 2.4079065 0.63603926 -0.71781623 -1.0440655 3.3019936 -5.2941217 -0.70873904 -1.292146 -6.64027 2.2631197 7.519284 6.364662 -1.4085836 3.8652973 -5.5996547 -0.36814147 8.674936 -4.134094 2.0799372 -1.8466915 1.4761204 -7.1124067 -3.4556262 1.3266429 -1.3514385 1.246185 3.7724102 3.3395927 5.8404 -1.6886959 -0.90650105 -1.0170019 1.9662292 8.091755 10.696162 -3.5602188 0.44555178 3.48159 -2.9112508 -1.8530185 -9.194447 -2.1464057 -1.6629248 6.366088 8.553458 -1.7046 2.653602 1.5502098 5.938027 -1.5754676 11.173836 -1.2022148 7.5160065 -6.1756554 -2.6459737 -8.29348 1.5927732 -0.45484412 4.917926 4.2929997	Leu-Asp-Tyr is a tripeptide composed of L-leucine, L-aspartic acid and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a L-tyrosine.
51351768	-4.956356 8.111125 5.0126762 -1.407585 0.6082785 -25.615894 3.3619866 -0.6553954 15.08327 6.551408 0.10824731 -6.486123 -11.610265 6.0927653 6.2101192 -3.7564156 6.811029 -12.336333 -29.572002 14.314035 -7.3989763 -20.366785 -15.047813 -6.9445653 -10.333954 2.3519666 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.166449 4.099534 11.654038 20.687265 1.2367091 -7.1271267 13.269584 4.091503 0.8342877 -13.337427 6.0249057 -2.0362947 1.4981011 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856937 27.357178 9.783367 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.7517495 13.490625 -4.5840907 -3.7552876 6.6704774 -9.294312 2.6850896 6.658256 -8.997618 0.89066756 6.902431 4.9555616 -0.9974687 -9.1459675 1.5526876 6.1811037 -14.957155 4.747697 -0.79038644 -8.881934 -22.732826 13.487683 -0.31028906 2.82367 -13.293353 -9.887864 -8.037346 4.2487574 7.9410944 -3.812912 11.709258 3.644156 11.226466 -3.7008882 -1.9309231 0.49266824 -0.31229517 6.442786 -2.9663703 -5.6519465 11.8098545 3.6387491 -0.53201485 -4.7816215 12.958442 -0.9578761 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.1573186 7.9028873 12.826273 11.207603 11.503091 4.4100194 -14.28906 -4.9064927 9.729335 -24.354027 21.824532 11.18357 -15.604641 11.257681 0.5457123 7.1940475 -17.730225 22.747013 26.90091 5.0258827 5.823395 -4.662908 22.806746 17.912111 -10.264706 -0.6671397 4.7250714 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686739 2.357654 10.4593525 5.3372397 -13.343934 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.62755 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.674989 -15.675987 0.27128237 10.221562 14.771436 11.504004 -2.3691032 -4.4036617 -0.15077205 18.951862 18.426796 -4.70821 -3.5937338 -13.192573 2.7359288 -12.779517 1.0429624 1.383408 -4.340349 3.0244102 -10.050365 5.018941 -0.652699 9.544186 6.7722225 3.7283998 8.288073 0.8703673 9.529584 3.0175486 1.7790236 3.1550965 3.2426007 0.31477737 -2.7119968 6.910839 17.615334 6.106352 -1.4076204 -1.606561 0.8984368 -0.24386114 10.032388 2.6191208 -3.2796798 -8.916224 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291832 6.8063073 -7.090293 -2.480309 0.6269701 -2.473406 13.039026 -5.89617 -11.714987 -12.208285 5.221115 4.565081 7.541185 -0.607777 3.1479428 2.1347368 1.5680689 -2.7243195 2.2462053 12.754896 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474015 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563267 5.1177063 4.639448 -8.071118 7.3378763 7.558364 10.061699 0.7078283 -18.551647 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.51759 0.63512284 2.4410276 2.2608433 19.47732 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.83505774 -2.4357896 3.9907255 0.69037354 13.142958 -12.096895 -7.1040807 -4.105922 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.03541 -3.5352736 -4.2553444 11.556312 5.5166593	Beta-D-Galp-(1->3)-D-GalpNAc-(1->3)-D-GalpNAc is a linear amino trisaccharide consisting of a beta-D-galactosyl residue linked (1->3) to an N-acetyl-D-glucosaminyl residue, which is in turn linked (1->3) to N-acetyl-D-glucosamine at the reducing end. It is an amino trisaccharide and a galactosamine oligosaccharide.
5387770	-1.9398193 2.9338632 0.7658042 -1.8658041 -0.49842694 -5.0141916 -5.386953 -1.3798158 -2.3620033 2.4697912 7.8398876 -5.758602 1.8773085 7.760795 4.2495627 -0.5862531 2.4827316 1.153168 -7.38947 4.97631 -0.55196744 -0.77061594 1.2461544 -4.761489 -2.1774285 -0.040693656 0.0031584203 7.65546 -1.433353 -1.8243694 2.0782409 -1.6925925 1.6651989 2.5846164 2.9870782 3.0230527 0.7841493 2.139167 0.8234637 -1.0714288 0.06006807 1.3299011 -0.9350937 -3.8701887 1.8010218 -3.727498 3.7494106 -2.9837263 1.2951704 1.8280729 4.008237 -1.0580602 1.8508109 1.5967879 -0.39149022 -0.26907304 -2.6264577 -0.91940117 -1.457839 -1.8728343 -2.4676344 -0.9313591 -2.6977978 3.9398324 1.0250744 -1.878837 0.18801476 -0.90893084 1.0822198 -0.7554161 1.3771846 -0.16652241 -0.88548267 1.4838476 -1.3548427 -1.153591 -5.3459644 7.257379 4.1555195 4.595495 0.14822565 -2.15063 -0.16159531 0.51167977 0.7801047 -0.86470884 -2.6540322 -3.090204 7.138317 -2.535579 -1.319932 -2.739692 2.7749915 -0.56395346 1.9315268 0.4498027 1.2506136 0.51155275 -1.6585857 0.07941224 0.6966522 -3.4471862 -3.4551756 -1.6498916 -0.04849422 3.2082326 0.48393247 -4.7477784 2.6167011 1.856399 -1.7901986 -1.3491945 -4.2319727 -2.7934277 4.095498 -1.138857 0.25743032 2.210409 0.7970081 2.7678537 4.026278 -0.1842839 -0.4317665 0.44053152 5.2558165 -7.2657943 4.080632 3.861402 -3.2436233 2.34647 1.6834763 -0.25501952 -5.238954 0.78438926 4.642079 2.6440792 -0.20219673 -1.8065131 3.0880842 4.3889227 -2.9844797 0.7739092 -0.57084304 0.96369237 5.9478674 -6.633891 -2.1449866 1.7078881 -3.271632 1.8392417 3.5531695 -1.8118325 -7.8181696 2.3469772 -0.7539533 2.667497 2.017141 0.7634486 4.0898943 -4.2520227 -4.1694317 0.63882554 -0.8300929 -1.5081162 6.5071597 -0.78842413 4.757691 5.0547028 -2.3489022 -0.55646175 1.7723378 2.5983608 2.389927 -0.3855987 1.3492937 -0.6818762 3.6528015 1.8098077 -3.7925298 -0.04412684 2.245866 -0.38810974 -4.030987 -2.2728927 2.5094423 -1.5624464 -3.6519415 0.78322864 -0.082741015 0.91976917 1.5641415 -0.35713774 1.5742426 -0.6906116 -0.69464993 1.6069431 3.1593156 -2.084787 1.8559992 0.6335988 2.6773329 -1.60126 1.9921904 1.7281512 1.5094485 -0.54329115 -1.2831409 -1.756254 3.1837158 1.2850994 -1.6273571 3.0068605 1.7523067 -2.1913574 2.5632246 -0.101177216 0.0027662665 1.9625154 1.1998805 -1.6650488 2.722763 -2.7277646 -4.3640246 0.58869493 -4.291951 -0.30360985 2.5432038 -0.60942215 -0.0141707435 -1.137019 2.5314183 5.9243083 0.32708475 -2.5651054 -1.1289034 -0.34723037 -1.2716895 -0.05858934 -2.4190252 -1.5158988 -0.8381115 -2.1189346 -0.24978372 -1.1760633 0.62097126 0.89790785 0.22270632 -0.09589541 -1.9787748 2.440744 0.04515613 3.1227705 3.0731542 -0.2695813 -1.0430977 -1.8275661 1.4258568 -2.8102376 -1.1569651 -3.164026 -1.2716436 -4.0276628 -3.4500635 1.1849291 -2.654696 0.41865408 -0.095984876 0.56761104 0.61252487 1.5196362 0.12802625 -2.8405108 0.3993039 3.6289372 4.3329906 0.1709715 2.2471805 3.5439303 2.793316 -0.7466075 -6.1183066 -1.7021213 -5.1087565 4.016604 4.0781856 -1.1253417 3.4238424 -0.36632335 3.5427694 1.185467 0.07588238 1.2545545 4.663485 -1.6272928 2.39974 -2.0073316 -0.4730446 -0.23614523 1.9260305 4.3678923	3,4-dimethoxycinnamyl alcohol is a primary alcohol that is cinnamyl alcohol substituted by methoxy groups at positions 3' and 4' respectively. It is a dimethoxybenzene and a primary alcohol. It derives from an (E)-cinnamyl alcohol.
5312863	-0.20474397 1.8006741 -0.48884717 -2.9017177 -0.8991646 -2.758734 -0.5191984 2.0654657 -1.677865 0.9516144 1.0461959 -4.358641 -0.16681853 -0.24860838 -0.79366404 -1.5658602 -0.13510989 0.18886185 -4.422228 0.9157204 -2.6639783 -2.8084304 -0.8055874 -4.7509975 -1.3153552 1.9946904 0.766234 3.486898 -2.2111201 -2.987273 -0.042717874 -1.9113925 -0.21297853 3.46168 2.6372726 3.098839 -1.784696 4.5167494 -1.1599237 3.3799138 -1.5344887 -1.7988173 -0.36219394 -1.2345047 -4.4556117 0.09253521 -0.45821726 1.354792 -0.27704743 3.3050501 2.5366583 1.2377247 1.9265978 2.679017 1.626708 -1.1928761 1.3826315 -0.08781568 0.48698217 -1.8505592 -0.48833555 -4.8134217 1.8688159 4.9480877 0.31213942 0.2758343 1.4374336 0.09670429 0.83746904 -0.37960908 0.8407526 1.6883333 -2.6772728 1.3727108 -1.3964602 -0.8822477 -1.2819208 2.1040177 0.8761094 1.6912557 -2.6708462 -1.3331916 -0.2206772 2.6561646 1.3406308 -1.8276818 0.77599823 1.71284 4.640627 -1.6966975 -0.41843835 1.3239725 1.4784807 0.37269977 0.3017922 0.9766094 0.09837651 -0.13371974 0.21379434 1.740344 1.8685151 0.44818622 -2.619863 -1.7191675 -2.161155 1.2430903 -1.4421586 1.21279 0.31138566 2.6687496 -1.8807876 0.13017899 -3.371236 -0.6815232 -0.09848423 -0.83230144 -0.1638326 2.177314 1.267449 3.657452 2.670868 1.7565186 -2.7275584 -0.067230836 0.29576597 -3.8999543 3.0871408 4.2578444 -1.2273057 1.0782186 4.3817897 -1.560327 -2.4709408 0.96214074 2.6412878 -1.0768174 0.39035147 1.3248203 6.795723 -0.23094496 -2.6297863 0.2458969 -0.49363294 2.8388722 4.19222 -6.414275 -2.1354713 3.0737348 -2.7457495 1.0085694 0.6703926 -1.1013112 -4.507116 1.9965662 -0.72961164 0.7312623 3.119868 4.0033503 4.9368362 -0.7363379 -4.4204583 1.0114913 -1.3706971 -3.1740704 1.6428788 -0.705873 3.733864 2.8306205 -1.646006 1.9773747 0.64858127 3.4631891 0.29434595 0.36529794 -1.3607033 -0.6702998 5.429246 3.093376 -4.370029 -5.0271153 1.1544373 -0.7207139 -2.9909775 1.239683 3.2791438 2.082735 -1.815247 0.80434287 1.8796064 3.7432125 2.3150997 4.8097973 -0.50003076 -1.2178319 -0.3211262 0.49213126 1.6765457 2.6879213 1.7926306 -0.06796885 -2.6770363 0.42672697 1.3579831 2.5383444 0.07005067 -2.5468774 0.8554413 0.06334155 1.1241143 0.82093906 0.1248042 0.17731874 0.60302204 -2.856606 1.1872516 -0.40268508 -3.0941384 -0.6662057 3.5207903 -1.1154242 -1.306712 2.1361325 -2.0873516 2.7294915 -6.4973807 0.5283835 -1.6331478 2.0248523 -2.7744474 2.652371 0.61124283 1.0853332 -2.5048475 -2.0530405 1.1917409 -0.2707603 3.6176467 0.21206267 -1.8999671 -0.5777883 -0.885921 0.021811035 0.7010659 -0.36391732 2.1902914 -0.3013987 -0.08447993 -0.8708909 -2.2462485 1.1269969 3.3236315 0.023053601 -1.1329671 1.597743 -0.04050748 -1.2092483 3.2723875 -2.024128 -1.7804135 -0.8293084 0.8511127 -2.7397227 -0.4471781 -0.76410276 1.1711015 1.1493976 1.7492687 -2.2683249 2.632932 -2.0034482 -1.3159904 -1.0439854 0.81860733 1.4833933 2.1357799 3.3420172 -1.2024571 -1.0854279 0.704295 -1.8094654 -3.187495 0.49326265 0.28220704 -0.31945765 3.4153595 0.29963732 -0.5904547 0.19540386 3.1125681 1.4063843 3.9756708 0.2093627 3.282551 -1.8381368 -0.32191074 -4.4434214 1.0794963 -0.09495477 2.5008602 2.3896744	(7R)-7-hydroxyoctanoic acid is an (omega-1)-hydroxy fatty acid that is octanoic acid in which the 7-pro-R hydrogen has been replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from an octanoic acid.
5230730	-1.239024 4.043335 -3.4451528 -1.8591703 -1.5421344 -1.6971704 -4.7120132 2.5600092 0.89340276 0.38995597 5.2250395 -7.0441957 -0.80202055 9.067849 -0.19736673 -3.4648948 2.109944 0.52000445 -7.3529115 2.9113994 -3.5596204 -0.45857766 -1.8361398 -1.1396039 -3.3775604 -1.3030531 -0.54818124 3.104787 -0.5746387 -3.7735445 0.08971974 -0.45206058 2.6320853 5.4320855 2.7872715 3.2009656 2.4623785 -1.229684 0.9671278 -1.7406139 0.7798095 0.3629314 -1.5813129 -3.1718905 -3.496124 0.9246131 4.8896737 -3.0008545 1.7116184 -0.5981515 3.3433683 -0.47426337 1.8943677 3.357748 -0.8492944 0.15778941 -1.4127529 -3.8609133 -5.2200217 -2.1120584 1.126758 -0.22865582 0.024101965 1.09052 -1.9970582 -0.57823867 1.1327001 4.5491204 -2.226989 2.3658335 0.6982229 -0.65848505 -3.11833 -2.0898082 -1.8595215 -0.1875796 -1.5920254 3.832344 5.662502 4.7530303 0.18769276 -3.7500045 0.17282203 2.8051162 -1.4710441 0.48152795 1.0811157 1.0897906 4.7285967 -4.4044924 -3.002938 -3.4466925 2.0395863 -1.4905549 -1.7175505 4.7948337 0.043414764 0.3851506 -1.3364918 2.512236 0.018727198 -3.4738731 -4.8631687 0.21080899 1.344902 -0.2908455 2.716497 1.4159483 -2.4871476 3.0635695 -1.7385825 -1.6302106 -2.7619452 -4.9642086 6.0157576 -1.7715635 1.1137822 1.5757009 3.0303879 3.7822762 2.642931 -3.3735278 -4.423879 0.68938386 3.3104513 -1.3980892 6.616641 3.178667 -0.3718998 3.1092033 3.096266 -0.36938053 -7.171541 2.138041 7.949743 1.3187188 2.8324587 -0.40918887 3.7350636 4.7083817 -0.1143961 -1.596303 -1.399075 3.0364869 4.297267 -1.3507566 -4.340278 4.8207784 -3.273202 -1.6665037 4.873961 -1.6932753 -8.924455 0.37198225 -2.0734067 -2.5280263 3.32613 1.798385 -0.41610733 -3.920135 0.15643054 -0.41959375 -7.315915 -0.8030236 2.475646 -6.5155487 7.5219035 3.0561974 -2.0086505 -1.4245338 -0.46339288 -1.1854957 6.2010393 -1.1890078 1.7032806 -2.352287 1.8866768 0.6760256 0.20654023 1.8531711 2.695521 -1.2106165 -0.7736656 -2.3421013 2.5021803 -2.7300339 -2.8721912 5.2704496 0.024964496 -0.2689492 6.4223804 0.23271385 -1.0995442 -1.1889462 -0.98139817 -0.2513603 -1.1689106 -3.9122145 -0.47387198 0.32580113 4.712004 -4.0799174 -0.2387337 0.7594381 0.13801381 3.7929187 1.4859233 -3.3146 5.3045645 0.17868063 -0.704955 4.964856 4.016738 6.692263 2.9494538 2.9270792 1.2496006 3.4383936 -4.422012 0.8445844 2.1651196 -11.595315 -2.983004 -2.0322907 -4.19862 -0.13753489 4.0096097 -7.5973606 1.4252666 -3.386561 -0.012348458 3.7927158 1.1185403 -1.2776291 0.35031322 -0.039631024 0.47636563 0.13605203 2.7698123 1.8451387 0.3177358 -7.4518876 -4.4897866 0.3222778 0.10279522 -0.20019093 4.3836584 2.3547506 -2.3536153 -0.7706248 3.3037286 2.346051 4.7956314 0.5306691 -3.80111 -0.23688476 2.422659 -1.3250756 1.2560201 -4.6567087 1.1279345 -1.6147475 -5.1656322 4.006492 -3.6125803 0.8896109 -1.7691214 1.8201178 1.3943965 3.083123 3.0378792 -1.6879067 1.4799657 5.4138293 6.870583 -2.6543047 3.95217 1.4525962 -2.1164224 -2.4990785 -3.2632914 -1.5032337 -2.23297 4.0084667 1.9005072 -0.15600869 0.19961238 0.06139409 -0.053418934 -1.3162212 0.79587066 0.3125255 4.10628 -4.9962187 1.5153311 -2.76818 -0.002117131 4.6507607 -0.49918243 -0.09363434	8-chlorotheophylline(1-) is the anion resulting from the removal of the proton fron the purine ring of 8-chlorotheophylline. It is a conjugate base of an 8-chlorotheophylline.
76388	0.9151741 1.7705227 -0.643405 -4.2313275 1.4552808 -2.0103629 -0.7461188 4.3742423 -5.363248 3.446827 4.191916 -6.2992897 1.1217538 -2.3309674 0.0062397122 -3.386933 -0.8333945 2.4434836 -6.960517 0.14447728 -3.9199858 -3.2784429 0.091609776 -8.973025 -0.9053903 5.6937613 0.18868831 4.9744906 -2.6945457 -6.7324753 1.5291524 -2.5159347 -2.0179467 6.1798306 5.3581977 3.8419316 -4.604736 11.175927 -1.0553908 4.68863 -1.7196869 -5.4396405 0.3997932 -2.0878708 -6.2885027 0.28994036 -1.7483549 0.8242766 0.36212134 4.9694724 4.6261525 0.53368413 5.075199 3.7762709 3.7532668 -4.081503 2.1300156 -1.7048491 -0.008881763 -1.8640496 -2.7224233 -6.192482 1.9175785 10.387591 1.9573364 1.0082254 -0.7698884 -2.1909542 1.6718388 -1.5472677 -1.0307662 -1.8265742 -4.558389 4.4104266 -1.7872539 -0.1327267 0.040322766 2.7789488 2.1156964 1.486034 -4.5568004 -0.9351729 0.0865531 5.4333954 2.9442673 0.09754982 3.379468 2.4299567 6.9984107 -3.421069 1.4943361 5.9855595 2.463642 -0.48538494 0.39206958 -0.72472036 0.85667837 -0.56157666 5.5259194 4.0764904 2.7522445 1.3994012 -2.5936701 0.23845044 -6.0611067 4.736637 1.3275719 -0.26685968 1.1378479 5.9131155 -4.767686 4.080983 -6.9918375 -2.5446053 0.35382277 -0.5373613 0.0020636767 4.697739 2.15366 6.633149 7.9965873 2.6094778 -3.833434 -0.10742664 2.744654 -10.701195 6.0029025 6.854454 1.5392034 4.964204 9.614996 -5.317152 -5.1887307 5.008605 4.079106 -1.2938212 3.774251 1.5081844 8.82724 -0.7246598 -5.7451406 1.1929942 -0.63048923 2.3500152 6.7252593 -9.284181 -2.5504336 6.823505 -5.9979105 1.5622228 1.9063637 -1.2431668 -5.05571 3.004696 -3.573994 -0.07590866 3.5505235 5.359535 9.975229 -1.3950903 -7.14862 1.2952082 -5.993857 -4.114258 4.7518234 0.28891686 5.052057 8.667172 -3.5210576 5.678888 3.7075784 6.1074767 -0.3293352 2.8867815 -0.83170617 -1.9385407 9.158881 4.5872636 -9.946525 -8.48275 1.7641711 1.2887973 -3.2465003 1.7692298 5.087414 2.3065312 -2.824774 2.3107743 1.9824224 5.4988747 2.3756056 7.8154793 -1.5179656 0.18166384 0.5356843 -0.41876662 0.58405817 4.8157277 3.3949935 2.521605 -3.622427 -1.4116677 2.155041 1.7026234 0.7799682 -5.4796987 1.1476755 1.3596363 -1.0266675 1.2616498 -3.3002157 0.4694568 5.4158545 -6.241044 2.1214757 0.07499394 -5.001066 0.011564672 4.4802637 -2.2531545 -3.166018 3.4781997 -4.226673 3.2477658 -11.536021 1.4230762 -2.2460742 -0.04646808 -4.857051 4.681185 0.6420171 1.7131839 -4.7690096 -3.4896545 0.7740302 2.5913136 5.780559 -0.51808053 -2.7600546 0.92348254 -0.5011069 -0.7548543 2.740235 -1.2159042 -0.5489413 1.7580404 2.364285 -1.0405486 -3.692221 4.7035484 4.5303807 -1.5033958 -0.73825 2.5121462 0.751221 -1.5885977 4.6820755 -5.052929 -3.9502807 -3.7293172 1.7953229 -3.0896344 -0.9612173 -3.0716324 3.4744947 1.0972767 1.3287586 -4.88756 5.624004 0.03667152 -4.513244 -3.5097804 2.077098 2.7345166 1.0809234 3.923289 -3.7941294 -1.6127006 5.039657 -4.2548733 -5.8219056 -1.1852074 -1.8342065 -0.70266896 4.7681413 2.626777 3.2068791 -1.0760145 4.4290605 4.0953097 6.048243 0.90138054 4.3830113 -0.20382133 1.7310101 -6.856749 5.0531697 1.5174031 4.0427914 3.278781	N,N-dimethyltetradecanamide is a fatty amide obtained by formal condensation of the carboxy group of hexadec-9-enoic acid with dimethylamine. Skin and eye irritant. It has a role as an epitope. It derives from a tetradecanoic acid and a dimethylamine.
121225511	5.318278 18.06038 -4.349193 2.5439587 1.3383062 -19.479708 -5.011012 8.620298 8.815391 8.950551 7.2441397 -11.860152 -4.9001327 15.030447 1.0549883 -1.0585883 7.4377084 0.75916016 -27.171474 13.624549 -7.7690277 -13.241831 -15.591527 -4.151343 -12.334336 2.6363099 -2.7176652 10.172488 -1.6995418 -8.482842 0.016145933 1.6720405 5.6083207 10.920267 16.610533 1.4598382 -0.038586885 7.7585993 -2.4092822 -6.2248087 -9.825495 8.166425 0.90663743 -1.6247157 -10.917453 0.63580465 5.059711 0.44700575 -1.4110847 5.675271 11.081906 -5.9643226 7.705153 5.58368 9.503629 -2.6627362 -4.6373596 -2.336413 -9.988932 -6.985688 5.7801948 -5.6059213 4.217449 13.761582 -6.058588 -3.2143373 1.7280751 7.344893 2.1748924 -1.875929 0.66382796 6.941441 -14.0143 4.3427424 2.5844917 -2.143167 -13.565741 13.393024 5.2143064 5.940044 -3.6505024 -11.02231 1.3604616 4.9779286 -2.7518284 -2.6436229 13.141985 2.7571623 11.963101 -10.264077 -3.958012 -2.5014791 3.7255049 -0.10586111 -7.942227 2.4849858 10.522491 -3.6937242 2.0528655 -4.7683873 6.186393 0.09731962 -16.213287 -2.4379 9.383476 -0.8654295 4.2956305 -2.8697767 1.203604 12.63065 -8.517048 -2.9363415 -0.74766815 -3.1290805 18.07322 -7.090586 -1.0783577 -1.0286077 12.033318 7.015054 9.883928 -2.1204839 -23.458994 -1.231607 9.834233 -14.76764 20.391924 10.28852 -5.5720854 12.6497965 5.879094 4.7325187 -16.70391 13.631216 26.751104 1.2784694 13.815917 2.23671 12.812235 15.453072 1.3082385 -1.9103143 0.86027765 7.234082 21.093449 -4.7300596 -9.023869 22.672934 -14.434858 5.0321617 15.378316 2.5281894 -21.218533 -2.7647626 -4.8749356 7.001763 20.560032 13.866993 13.824387 -9.918807 -12.40981 -3.3632898 -20.855824 -1.6133693 1.3478727 -10.423561 29.604916 7.2385283 -11.131778 -5.486364 5.7804537 2.8624265 14.124993 -5.76365 0.034920245 -1.9442446 14.834618 7.4514513 6.320147 8.91496 -4.998457 -0.057461716 -7.429474 -4.3161526 9.490281 -3.785387 3.7808526 -7.12984 3.0232108 -5.035468 11.788887 5.129438 3.3288667 -1.6302329 -3.9240975 12.066656 2.645931 -3.5491529 -4.183688 1.3881317 -2.5056105 -8.730037 8.002266 10.275842 9.280497 5.19516 1.5211035 -7.4658723 6.450688 9.600969 7.14773 4.8618655 -2.9562752 4.5172644 -0.71473074 9.174365 1.8985564 5.382112 3.5013764 -5.8860254 -3.6410997 -17.19643 -3.130455 6.495196 -10.189913 -12.244802 -7.8167205 -5.5679803 1.7996116 -5.307082 3.0161448 6.8778996 2.3659456 3.7681043 -5.150869 1.8274704 12.792905 -1.5953593 -2.8354826 -7.553908 -0.64394426 -8.1293545 -7.1862626 1.3340137 6.430876 -3.3869882 1.2436396 -3.9751031 0.42585552 -3.6947563 9.743664 6.124702 -0.9104183 2.80334 2.7683735 10.543332 0.74051344 -18.170063 -6.805369 -1.399914 -5.7665296 -4.8515844 -4.955566 3.3960173 0.2170568 -6.340854 5.790652 0.5392749 3.3124604 1.1273786 0.8558104 6.739855 6.404865 -7.224327 17.584467 8.636023 3.9845195 -13.082907 -0.80855966 1.7695254 4.8200345 -10.862987 -3.447068 1.3801814 5.208646 -15.507276 -2.9675 -4.7967124 6.689495 -2.6956475 0.9668351 -10.814546 17.561037 -4.0953884 2.4790647 -12.84697 -2.4143744 2.0043652 3.0739179 7.797988	5',6'-diamino-1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4',5'-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly.
11182062	-5.119434 10.37254 -5.0597887 -7.5812545 2.4188907 -27.181818 -8.948536 3.3910182 1.1476965 5.445007 16.92126 -20.057219 1.1729057 30.46082 22.247375 6.5697722 18.502243 -1.0798917 -35.772614 15.211036 -9.453169 -21.811523 0.76534474 -16.991407 2.5655892 3.2732372 3.4808474 25.68816 -2.6593065 -1.7409266 2.987746 -6.051996 14.163458 15.206298 7.560405 3.613291 3.485814 6.575853 -0.11275391 -10.692532 -11.482166 4.021897 -0.3245424 -17.528671 7.3442297 -10.251236 20.631483 -10.7068815 6.8154354 28.635233 16.897623 -1.6789261 12.2994375 6.961765 0.77568793 10.831747 -24.855057 -3.9295793 -7.269429 -5.01929 -6.6881757 -9.885498 -6.3465953 8.446407 -0.89643306 -10.410638 6.964436 9.529669 -5.493702 8.659508 10.216243 -1.7951595 -1.7496244 3.5293086 -2.5618753 -17.295645 -22.8201 31.801609 23.88409 14.757382 4.713736 -12.3063135 -1.8176249 -3.1802592 4.5565686 -7.7821946 -0.23848906 -10.653374 29.26807 -10.951178 0.16123606 -17.695414 -3.1188726 0.9077418 3.2068906 5.712378 6.8271217 5.7706385 -14.005472 -3.2860975 9.017096 -24.23662 -26.611414 -3.1657171 22.078955 6.1872363 -5.627927 -7.8341017 7.7723703 -8.68441 -14.386008 -2.511724 -1.7442323 -1.8116317 26.52709 -17.767359 1.5426403 -6.586537 9.550324 20.020601 13.607158 2.5021389 -18.100492 -8.691027 23.513712 -24.490868 15.99006 15.751345 -19.056797 10.052505 2.3882582 5.1097646 -25.130331 -1.1264509 35.284237 19.434057 -2.9951508 -10.493287 14.234247 23.002962 -11.067065 -4.9292836 -1.039372 12.973923 31.076159 -19.747719 -5.515604 4.934098 -23.86269 5.164143 23.873922 -6.5704 -42.343773 10.296108 -10.289209 9.0292 25.385752 4.25368 -2.1131337 -23.573381 -13.800305 2.4117317 -1.345616 -9.90972 19.044386 -6.6723866 39.715923 13.917124 -9.584502 -18.679237 -4.084756 8.998327 21.74923 -6.67894 3.532939 -2.5761793 9.409893 6.441603 -9.727278 16.34605 6.1964884 -5.9688506 -31.288055 -11.851422 10.477576 -9.548707 -9.572753 0.37010863 0.25223783 6.4549737 10.493011 0.63534474 3.5548458 5.0413933 -21.616276 2.8235993 13.901969 -9.075162 -3.5115292 -2.3787453 10.642978 -24.297401 10.019318 13.089249 -0.15395203 -6.085833 -5.921052 -7.015248 13.707477 8.567352 -1.8005228 15.329117 -3.5195494 -9.270565 5.471785 5.5326056 -1.4043202 9.8612585 0.077841416 -14.213175 9.458157 -25.028765 -11.933339 1.351418 -16.636173 -12.574117 10.180589 -6.339294 3.8871849 -11.547157 19.076925 20.838465 10.293016 -0.8402758 -12.653561 -0.73638254 -6.209437 4.525779 -3.6107888 -14.454038 -0.53509325 -18.533 -16.486534 1.0990692 10.042394 -3.2396932 1.7374212 -3.9523563 -3.1879606 2.151055 5.995781 24.217169 2.0537765 10.952415 -5.4618144 2.312491 6.7003865 -24.9458 -1.9863187 -7.8589754 -4.9514513 -14.87944 -11.060961 6.553117 -22.925755 0.53106236 2.9931848 4.1677833 5.3075495 15.184214 9.246359 -9.109354 -2.050163 27.16707 24.09699 -2.4954603 12.777067 13.62995 9.123915 1.0967841 -27.766201 -16.604454 -12.432752 15.659951 19.983036 -20.955935 2.3904529 -4.334754 24.224983 6.5581765 -1.5846558 -2.2983859 24.341038 -1.4936932 5.0952206 -19.496643 13.110481 -15.574041 10.1350155 10.854859	Procyanidin C2 is a proanthocyanidin consisting of three (+)-catechin trimer joined by two successive (4alpha->8)-linkages. It has a role as a metabolite and an antioxidant. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (+)-catechin.
53355590	4.4051166 10.127259 -5.288908 -4.2284083 -9.080662 -8.488595 -7.4814844 -2.6839888 -1.4761106 9.438337 10.165116 -11.058451 -0.13690346 16.914268 5.6262565 -0.5538821 9.102093 -2.5684388 -13.586045 6.8372765 -8.698351 -11.34996 -7.7706065 -1.0302186 -8.86405 2.6882324 -0.15671988 17.778372 -0.34879923 -7.9228725 1.2554737 -1.9392563 -2.932104 8.365855 13.636058 3.919828 -1.4811813 3.1210515 -6.0037365 0.9937685 -3.044405 1.2736512 10.3424225 -6.7790112 -3.5908506 -3.9093738 3.4248228 -2.7683063 -3.24224 5.2105675 9.345813 -3.3641202 4.9879646 2.0428762 1.4169979 7.1055355 1.0267055 4.9904532 -1.2773815 -3.485289 5.492589 -8.9879055 -3.9554758 10.851322 -3.0206254 -1.4586048 5.5529294 7.9108644 -0.30454314 -6.0202026 -2.965214 5.1226826 -9.796554 -2.9632404 4.193518 -3.7742264 -4.0515814 12.341688 6.090339 8.217159 -1.5414268 -0.72946477 -0.86168015 10.572881 2.9729338 -7.870511 2.1937766 -5.7757015 16.568882 -6.869846 2.6873274 -4.6359477 -2.1079109 -0.60790306 -2.6337557 10.133119 -1.410909 4.8222876 -8.569992 -2.0710433 1.1108048 -11.804141 -7.7861094 -0.65728617 6.2134438 2.5817604 -7.8896184 -6.3557186 -4.438923 8.157216 -10.706694 -1.3293825 -2.3197796 -2.6242495 7.1017623 -2.5943613 -2.0317323 0.07840535 5.0244026 9.695926 5.007701 2.3965492 -3.7081475 0.65775406 9.202855 -13.427746 11.049684 8.476909 -5.6805887 6.8776493 6.8525095 0.801771 -11.132397 -1.7256984 9.177029 2.8610191 3.1006682 3.7947628 9.889053 6.491207 -6.2041554 0.3691974 -0.86548483 5.7543073 1.5712416 -9.3845215 -7.9551253 1.4430088 -3.4958532 -2.907487 -4.758946 -7.5363297 -12.897751 5.6958103 2.6103144 -4.5640593 1.9845544 5.1201663 4.5323057 -5.011157 -0.8508843 4.4268327 -4.1234565 -6.1966124 -6.9381003 -0.40414023 8.275173 2.2398279 -5.722939 -3.3104727 -2.540674 8.712018 0.5853921 1.6308625 -2.6390066 -5.243531 1.6350812 6.882874 -4.8725867 -0.49941143 -0.668255 5.725937 -10.160183 -1.8860712 6.2557807 1.1389138 -9.372779 5.4992294 1.6971387 5.040899 8.167079 6.8431187 5.618452 -8.85117 4.1784163 -0.3771814 11.192042 0.36080277 2.9926054 2.1534173 4.0985737 0.25141144 4.0525436 5.8395185 3.8502474 5.3174133 5.249814 -4.984836 5.448493 2.8942068 0.7466586 1.3765383 -3.6897063 -5.248324 3.3694625 1.4407165 0.6208929 -1.2601514 0.21228984 1.1610419 3.8289387 -8.083675 -3.610714 0.046531077 -4.3296137 -5.124128 -0.7262105 1.6941385 0.19165176 4.928814 3.4896328 5.8486133 5.3536983 -6.44066 5.784091 0.2986085 2.5417366 -2.0312824 -2.5353098 -12.922985 -8.233986 0.46109688 -3.998145 2.191523 -6.0023575 -0.7128383 -2.1660929 2.8041365 -5.0143504 -4.8159356 3.935584 2.687484 -1.4892842 3.8156147 0.19738242 3.386401 5.9824514 1.8976967 1.6796819 1.5400095 -6.125386 0.8322052 -7.4581504 3.8798704 -5.3543916 -1.4263668 5.2710733 -1.4966328 3.0098217 -1.5477326 1.1298865 -3.0928736 -6.5131316 9.351872 8.311416 -1.0476311 2.966158 6.1763663 -0.09808105 -7.9974003 -12.544924 -1.0714473 -1.5875738 7.6922894 4.827732 -3.884289 -11.341258 1.0994239 9.243775 4.7059793 2.718531 0.62727183 12.72132 -1.921397 -5.850955 -11.198504 2.1075234 -1.7393413 -0.65565896 5.1404147	9alpha,11alpha-dihydroxyergosta-4,6,8(14),22-tetraen-3-one is an ergostanoid that is ergosta-4,6,8(14),22-tetraene substituted by hydroxy groups at positions 9 and 11 and an oxo group at position 3. Isolated from a myxobacterial strain Sorangiineae, it exhibits activity against colon adinocarcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a 9-hydroxy steroid, an 11alpha-hydroxy steroid, an ergostanoid and a 3-oxo-Delta(4) steroid.
6088	-2.3997238 2.8187418 -0.4307586 -0.6871672 2.7690468 -2.9507747 -3.842286 1.9613045 -2.8721054 1.0207244 1.7684773 -1.7605623 2.3232443 3.6273327 3.0902708 -1.2383505 1.664061 1.4502875 -5.2055163 3.2744133 -3.144694 -1.8187721 -0.73414683 -4.541181 -0.50305116 0.025159262 0.5024336 4.0066867 -2.3743188 -2.913241 -1.793787 -1.1843243 1.4059402 1.4848078 0.6353513 3.460509 1.5889995 3.4752116 -1.3592515 0.99644977 -0.9542781 0.06491309 1.0619185 -1.7192768 -1.7546932 -1.7608474 4.3895345 -0.8003924 -0.06537287 2.671958 2.971213 0.84154844 2.4632425 1.4257866 -1.2213128 -2.817763 -0.34121642 -2.8143709 -2.8310397 -0.8779248 -1.565909 0.86340547 1.2078866 1.2033993 -0.5222587 1.7091125 -2.4679923 -0.22989741 -0.5913729 0.6561513 -0.73048115 2.7665288 -1.5202276 0.17978157 -0.7918668 0.054743085 -2.481782 2.3486564 2.9257433 5.543052 1.0952321 -0.395096 0.6089898 1.5009842 -2.1819282 -0.54182416 2.3969228 -2.0156984 3.6121204 -0.26635075 -1.1505392 -0.82989955 0.063042335 1.2666441 0.96113163 0.78895986 -1.1555536 0.26858622 -4.2319665 0.22657275 -1.9437063 -0.8813967 -3.3291204 -1.9607921 2.3572025 0.00665264 2.1456993 -3.768567 0.79335606 1.8979512 -0.40078607 -4.5733194 -4.0091953 -1.0581478 4.3429723 -3.7838957 4.121877 1.2360163 0.019057855 4.978345 1.7370523 -0.421984 -3.6727295 0.13439651 4.920628 -4.8286767 2.6745808 2.28751 1.5554879 3.3930347 5.7630696 -1.1071498 -4.7541203 2.2556212 4.2558985 1.1655478 -2.3789642 -4.5379477 2.3762882 5.216215 -2.9400249 -0.3127573 0.48836982 3.1113415 5.8664746 -4.729281 -0.53216517 1.0376859 -5.698084 2.831101 4.7598486 -1.5068884 -7.668286 1.5141556 -1.1787202 -1.0432904 3.1769829 -0.2786777 2.069162 -5.4927044 -1.009282 0.6950144 -2.4590383 -4.058201 4.163563 -2.2632444 3.655855 2.7588677 -1.3705747 -1.5838811 -2.0129833 -0.23665959 3.3403711 -1.1710938 2.2115397 -2.446554 2.2164755 0.79444426 -4.1816993 -2.9595797 6.681482 -1.1018599 -1.4115123 -0.62866634 4.3521943 -0.6813402 -3.9267259 2.1379995 -1.043595 0.26194924 5.8152995 -0.025692217 -1.5708114 -1.2141961 -3.1795535 -0.03691393 2.1991897 0.03793086 -0.5693144 -1.4623482 0.80578715 -7.0726695 2.7374926 1.0692582 -1.3493698 0.43031994 0.795195 -0.08617473 3.806824 2.3503513 -1.2516568 5.2772245 1.3455836 -1.0782593 3.7456467 0.67121726 -2.7928793 2.0601602 -1.0810645 -2.4219124 1.1705945 -3.5834157 -3.0835092 -1.7817194 -5.5209 0.27764988 2.6505196 -1.3394983 1.7897757 -1.5805111 -0.8532989 3.5416422 0.6768875 -1.4155824 -0.80252755 -0.3867359 -0.059181556 0.20783848 1.7897463 0.6380795 1.8096575 -2.442565 -1.139175 -1.2290071 0.5609667 -1.7806568 1.6726723 0.16681555 -1.8431084 3.3350353 1.8761644 3.3844478 2.1185913 -0.6271374 -4.4339404 -0.66240805 2.9558477 -5.096544 0.66200304 -3.6394064 0.1202456 -1.415977 -4.5702996 0.66569674 -3.6325362 -0.13619304 0.561583 0.77612716 1.5972506 1.7217607 1.2544433 -0.8752539 0.8484185 5.2223 6.220216 -2.9916623 2.6820958 2.250042 0.030987628 -1.5206466 -3.3070695 -5.310322 -4.3405366 3.7492466 3.3711748 -2.7143495 2.9860811 0.40294728 3.807543 -1.571918 2.7978313 1.5542749 4.1053543 -1.7641994 1.0927682 -1.685146 0.36574805 0.74919593 1.1677529 2.7919948	N-methyltryptamine is a tryptamine alkaloid and a member of tryptamines. It has a role as a metabolite. It derives from a tryptamine.
1220	2.8897917 4.4055247 -1.3056294 -1.618526 0.6520605 -2.353567 -4.3096 1.2700634 -5.074056 3.7500086 5.1442866 -4.244535 1.522921 5.1861477 2.1490345 -0.7200581 4.594632 0.438976 -5.877459 3.4458108 -4.9525967 -2.1821172 -0.8336604 -5.7897773 -0.29430905 2.185143 -1.0571853 7.169952 -1.0335982 -3.8701105 0.43449247 -0.7420449 0.20572206 5.141904 3.334251 1.2303927 -0.076854795 4.400005 -0.63699174 -0.2593782 -3.283994 -1.3838198 2.683761 -3.2399557 -1.3598653 -0.63354516 4.172709 -2.7930944 0.23603107 3.7019463 3.2477508 -0.7182417 2.0210402 2.7268934 -1.0064595 0.5939366 -0.43434265 -2.4423187 -2.461674 -1.117405 -2.098291 -2.2967162 0.27605233 5.458979 1.3587494 0.36429042 -0.9187325 -1.1454456 -0.6715954 0.86014724 -0.65724593 0.6531639 -2.0524607 0.11807877 0.34223747 -1.9295855 -1.1840317 6.3644333 5.447903 2.631662 -0.56685674 -1.3970717 -0.86844593 3.4852474 0.7703147 -2.4004195 2.0587187 -2.134409 8.933522 -3.4575782 2.1654341 -1.1570901 -2.2276485 -0.4229551 -0.2537248 3.2957673 -1.3880117 -0.34697163 0.08911474 0.8264702 0.4803949 -4.6012716 -4.7086167 -0.4087779 1.9691962 2.7866695 -0.45825905 -2.030154 -1.7725661 3.7834795 -4.0703897 -0.9231837 -2.416071 -2.4854946 4.1059737 -3.127202 0.91572726 2.4219427 2.2553601 5.416335 3.1969352 1.501523 -3.1746535 -0.9935844 6.2681108 -7.3865743 5.234202 4.736573 0.009110153 4.6875544 6.417668 -0.77450645 -8.155378 2.7685006 6.6587396 2.6345353 1.0224739 -0.4885134 3.8846262 3.3219945 -4.456933 0.37055966 -0.36361158 2.6756167 3.0751963 -4.1195445 -2.4843705 2.8543155 -3.8757856 3.0423164 2.3510206 -2.8421605 -7.279608 2.5808327 -2.6393588 -1.8231187 4.1102076 1.088002 2.6061738 -4.4782014 -4.0811057 -0.12658924 -4.9018188 -3.2392461 1.3461742 -2.5221748 6.788772 4.2136574 -1.9332049 0.27475733 -0.19385055 2.4980507 2.2362645 1.2132112 -0.17074743 -1.1428207 2.9304855 3.1502757 -6.237391 -0.5884224 3.7997713 0.62860394 -5.2513328 0.5034828 4.1460752 -0.56436634 -2.41703 1.9622376 -1.0084058 2.6149437 3.418487 3.3243353 0.38178104 -0.35775304 -2.0619116 -0.17825311 3.1511683 0.4698322 0.03747913 1.1755673 3.4173987 -5.160769 2.6042507 2.117043 2.0030904 0.6591273 0.4885305 -0.2580425 0.39280456 2.9520187 -2.2077203 3.4616594 3.138712 -1.8352473 4.2370124 1.5543082 -1.7571368 -0.18829405 -0.17485738 -1.1463069 1.7452668 -3.640545 -2.9392867 0.53550327 -6.0502515 -1.7733221 1.2338501 -1.8963677 -0.7107672 -1.6861151 2.4587257 2.0854864 1.5294424 -1.4737836 -0.082598716 2.7571278 -0.34432673 0.9345677 -0.026688833 -1.02249 -1.092884 -3.8947783 -1.477257 0.75381875 -1.4448565 -0.97614205 3.432379 0.79025173 -2.6107383 1.2819297 1.9072071 2.6743288 3.0152144 1.6754668 -1.2180285 -0.8660039 3.754114 -4.0492496 -0.70409364 -3.5243487 0.27978915 -0.27301115 -3.9023387 -0.29299843 -3.209984 -0.19298951 0.53967357 -1.5834666 4.186723 3.6204505 0.3023578 -2.3953028 0.9862088 5.5711923 5.626565 -2.4676225 -0.34632093 1.0875162 1.160166 -3.387662 -7.1834025 -4.8593693 -3.661983 2.6295927 3.6881394 -2.1802258 1.9342954 -2.1949687 4.378426 2.164227 1.8442031 0.9414726 6.1804023 -1.6345536 1.5674586 -6.679616 2.7582817 -0.3807804 1.6632541 3.6439645	8-OH-DPAT is a tetralin substituted at positions 1 and 7 by hydroxy and dipropylamino groups respectively It has a role as a serotonergic antagonist. It is a member of tetralins, a member of phenols and a tertiary amino compound. It derives from a hydride of a tetralin.
90659884	9.251244 28.07241 5.558408 -9.856544 4.0462685 -27.847893 -9.1461935 13.257395 -5.167 21.038237 28.732864 -17.423237 4.8864684 12.286042 9.342909 -9.94699 14.386374 5.7646084 -42.7477 17.272615 -17.046259 -16.56753 -17.328272 -21.719753 -21.81115 10.95511 5.9409547 28.503187 -10.429808 -18.1343 0.03197696 -4.8887386 -1.2315923 17.87178 33.572647 14.537754 5.095454 24.821938 0.8487896 6.788318 -8.220384 -8.186756 -7.706869 -8.631056 -24.997545 3.7694328 8.155503 1.0672929 -5.8483458 12.470282 27.818401 5.602899 19.10467 16.029501 19.465683 -10.091022 -0.7455667 1.3914763 -7.6916547 -17.468992 5.4984937 -19.779804 8.79247 27.250307 -2.7468348 0.24616215 8.02742 2.0496106 9.810548 -8.506855 5.8753157 4.826511 -23.235588 9.060612 -0.4963435 7.745564 -20.636383 18.125923 10.558678 8.247813 -10.25319 -6.4252806 2.9967759 20.231833 3.8834922 -2.9590647 8.955289 3.8385832 24.966318 -19.619915 -2.2087045 -0.2905983 16.640001 -0.071453765 -9.568286 -1.8649975 12.384437 -1.0353651 6.5488462 6.0967407 13.605461 8.877725 -16.422665 -2.2898798 -7.7170057 3.0456858 0.5875994 0.98585314 12.381998 27.562126 -21.552612 -4.049794 -22.905687 -8.68755 11.441335 0.6627436 -12.989822 10.325768 19.180038 21.090876 30.263397 -2.0074146 -17.278923 1.3728296 22.345476 -40.00656 36.832165 27.796104 -11.035751 31.86374 21.065935 -7.084926 -21.215551 20.572054 33.962563 -4.512663 11.246712 -0.83987284 34.97355 21.80673 -2.4762044 -5.5268674 8.85757 19.770842 33.43939 -35.370186 -9.89924 34.43973 -30.732351 1.3538363 13.606398 -2.5893426 -33.02385 5.9865737 -9.232975 6.89661 16.491625 27.25963 35.89769 -15.885357 -22.923237 7.880825 -21.802885 -12.736069 17.905865 -8.726196 29.445423 21.471077 -17.497576 2.1186416 5.231754 17.070269 12.076605 -2.20621 2.4097385 -2.8223348 33.54246 10.044617 -6.4804773 -4.7885866 0.98844177 0.9409474 -9.642814 -2.8823135 21.925808 2.8113186 -5.731426 -7.3124084 6.4622817 3.553808 16.07254 19.744648 5.6966143 -7.0138574 -0.39083824 14.991054 10.040498 -0.8790853 3.2886496 1.4086754 -5.1505275 -7.478996 13.859974 13.086974 7.360933 -1.0423973 2.9854329 -10.821088 14.981685 8.54036 0.8871566 8.588809 8.707928 -5.4616556 5.9494615 7.795041 -1.1324626 0.15306729 16.848297 -5.9371414 -7.5579443 1.7999305 -13.577897 10.594063 -30.163115 -3.9298706 -14.764777 -1.6104122 -2.1955154 2.4055042 6.507665 13.456155 -5.758085 -10.273115 2.3071687 1.9836997 26.141893 -7.820247 -12.344929 -13.265959 2.4909604 -0.92149407 0.0013623536 -7.276456 9.7042885 3.6007547 -2.5280511 -7.7662134 -7.5947204 12.740722 22.876684 10.264502 4.2021523 2.508167 3.0911105 1.8746525 14.326753 -21.102125 -14.965599 -8.686305 1.8187804 -12.870708 -10.106514 -6.507997 7.2371125 -1.8764372 17.351183 -0.2764849 16.999157 -8.296173 -5.379206 4.4150248 10.991107 -0.66825867 17.777761 18.808918 -3.1951475 -8.996584 8.523565 -3.0799654 -5.230903 2.4985368 -11.73719 4.6614747 18.063381 -0.28749692 1.1955609 -12.262323 15.131786 3.046869 15.854401 -3.2783473 18.290226 -6.605699 7.437595 -14.885887 -0.5275693 10.000894 5.4133563 7.0539308	(3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA is a trans-3-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a trans-3-enoyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).
86289721	0.8049224 2.6293564 0.13115135 -5.9653554 0.4192236 -4.294309 -1.195806 4.8277187 -3.9233587 2.076255 2.7680392 -7.8835707 0.19033223 -2.1102347 -1.7435164 -3.1461618 -1.5960195 3.142189 -7.517974 -0.008477598 -4.7776995 -3.8567836 -0.58602285 -10.77157 -2.0318556 6.0886617 0.77815765 6.766754 -4.6906137 -4.3996964 0.63663477 -3.7768667 -0.284925 5.488362 5.0730467 5.4315944 -4.6123405 11.00319 -2.4675295 6.500187 -2.518698 -6.4434886 -0.62308073 -1.726828 -8.552657 -0.3419365 -2.0717633 2.7661622 -0.5668947 5.964324 5.3328447 2.9428885 4.331009 4.941243 3.6275322 -4.9434075 1.9319886 -0.74851316 1.2653112 -2.9269686 -1.5867742 -9.490041 1.8083783 10.197146 3.7571752 0.2665157 0.37065303 -0.35109502 1.9370581 -1.485118 0.39110142 0.08916824 -3.8836856 4.5118017 -2.1204839 -0.66459787 -0.9422306 4.3991947 1.2172034 1.9663545 -5.7905307 -2.0550392 0.17442101 5.466801 2.223137 -1.738552 2.4249108 2.8978274 9.621191 -4.288702 0.9238756 4.6419587 4.2231965 -0.52961123 0.8250643 -0.07027 0.46235812 -0.34658885 2.6985152 5.9142904 4.2917128 2.9466584 -4.5579476 -1.6617682 -6.215575 3.9003568 -0.24845457 2.311739 2.4108136 6.6042647 -3.6556091 3.7580132 -6.4447937 -1.1898078 0.6054858 -1.5166264 -0.5940767 3.5334637 3.8886788 8.034743 7.781626 3.8145437 -6.2533274 -0.20419702 1.7948782 -10.094514 5.4235644 8.438302 -0.27808994 3.3157926 9.33565 -5.32242 -3.4546554 2.3422341 5.0774 -2.4792855 2.9955473 2.7412415 11.879411 -1.3592172 -5.878238 1.0553801 -0.034970537 4.7772355 8.730397 -12.582796 -4.6626277 7.9267654 -6.2194824 1.4154055 2.4437206 -1.29892 -6.5325613 3.2130747 -3.6744502 2.7609262 5.4395356 8.458208 10.951616 -0.39869562 -7.918064 1.9150823 -3.972182 -6.312779 5.0496755 0.52469957 5.5742183 7.1313386 -3.0110035 5.265327 2.2761407 6.773582 -0.66905034 0.45668188 -2.4034543 -1.1371326 10.951113 4.6570888 -10.320413 -10.8549385 1.6031867 0.013979092 -4.635818 1.5828302 6.308205 4.3210635 -2.5566905 0.90995705 4.4730973 8.031883 3.1461122 10.039075 -2.423968 -1.3687105 -0.8668769 1.2264879 1.3449007 5.9281874 4.4620333 0.7199573 -6.0508747 -0.04599627 2.8260908 3.6708982 0.98536533 -6.8596396 1.2239232 0.1926012 0.836509 0.6096033 -1.9189876 -0.31801876 3.23437 -7.2007785 1.112742 -1.2439674 -6.5420218 -1.0925037 7.2722178 -2.9569156 -2.8633232 4.4819484 -4.1977825 4.3447547 -14.47632 1.5057654 -3.7544384 1.7243569 -5.787357 6.5818887 0.046713624 1.8192766 -5.207978 -3.6366024 1.0824838 -0.11905221 8.489916 0.7454951 -3.3797762 0.582364 -1.4945319 -2.047521 2.20968 -1.5182484 3.4315326 1.8212678 1.3705181 -2.3246126 -3.9200263 4.613613 5.581712 -0.88106173 -1.6978981 2.6459658 0.36862493 -2.430702 5.453668 -5.740016 -5.1398306 -2.8123627 1.0816883 -5.1353426 -0.36979637 -2.6765797 3.5950875 0.65252024 1.7826879 -5.841693 5.7962346 -3.20236 -4.182693 -2.9110336 1.1592958 2.4978626 1.7009603 8.357752 -3.3566852 -3.2528074 4.130677 -4.1194077 -5.439623 -0.53268087 -1.302256 -1.9764293 6.8769746 2.2040522 0.12154601 0.44155604 5.694229 4.1132183 7.1984673 1.3590101 5.1938047 -1.1739272 1.3249475 -7.2112126 4.3076825 -0.57816714 4.4557486 4.6535726	(16R)-16-hydroxymargaric acid is an (omega-1)-hydroxy fatty acid that is heptadecanoic acid in which the 16-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a heptadecanoic acid.
6443020	8.544316 2.4637809 -4.246313 -1.9294095 -4.940891 1.1717373 -7.957185 1.5482113 -0.2948737 9.113664 3.4016054 -1.7760088 3.3083808 16.45379 4.3194966 -0.18276757 11.647166 -2.5983324 -4.295746 6.5606055 -6.3933306 -5.608962 -6.7619977 -3.414182 -5.548303 1.1840863 0.9933671 14.185275 -1.9125483 -3.9947636 0.8803109 1.1868678 1.0583372 7.5023704 7.30146 1.0640067 4.584349 2.30178 -5.504921 1.559483 -3.5002763 3.0368702 13.107516 -0.9451089 0.40238184 -4.548697 7.1021466 -5.654996 -1.0408514 4.158233 5.8298073 -4.5638647 5.27382 -0.771029 2.1820545 6.865148 0.58943516 1.7547455 -0.78122133 0.3868026 6.227626 -6.2609057 -2.3393207 7.2483788 -1.2291127 -2.4048731 -1.1155918 3.502715 0.095221594 -0.53007126 -0.068420246 4.1321025 -2.8003585 -3.7016182 3.6543617 -2.1075063 -0.8844826 5.8142195 7.4225965 3.3756201 -1.9570589 -0.15360585 4.7275333 6.414798 2.4834828 -5.4278727 3.7194586 -5.549246 13.116871 -5.7976403 -0.6993884 -1.1793885 -0.98424125 2.846275 -1.432584 5.877237 -1.2657261 3.0219555 -3.8137932 0.78870416 -0.26482666 -9.649453 -4.086536 0.2866233 4.539511 0.83363277 -5.427458 -3.9029589 0.008477733 3.5741775 -5.215496 0.76158816 -0.8762147 -1.8584152 3.3401642 -4.003075 1.3060402 -1.100319 5.325804 5.1776853 1.5096287 1.617387 0.21981202 -2.1971116 5.0662155 -9.369679 6.4762177 1.4428207 -1.9136559 10.314707 5.065816 2.7473402 -10.471981 0.68802476 6.929178 3.2515852 2.4246745 4.8915687 5.380199 8.000296 -5.384716 -1.384557 -1.3300145 4.5948286 1.2897694 -7.640804 -3.274082 3.3523502 -6.854354 2.2673619 -4.170122 -5.671233 -7.937914 4.044015 1.2237439 -3.2380655 1.7288501 4.262422 2.130738 -3.838063 -2.702943 1.1542906 -7.3221965 -4.2456303 -5.956979 -0.4260194 1.1364409 3.2813 -1.9448636 -3.6833541 -0.16632669 2.9067523 1.5505816 2.3699043 -0.011018738 -2.706255 -1.9531572 8.14321 -0.2009396 4.074671 4.625066 3.558684 -1.9770347 -0.37895492 3.5168285 -3.3819015 -4.2389927 2.3571115 -1.965598 3.3205426 4.8873434 2.3279896 3.1264234 -3.3493865 0.22178608 2.0106366 0.6823623 -4.374241 1.4106241 3.1678815 4.240146 -4.325622 5.306685 4.724415 -1.4964054 3.8673067 1.5246868 -3.4356523 2.562675 5.4610133 3.2654786 1.7679462 -3.0717397 0.6199559 1.1122605 3.3027883 -0.3560266 -0.530616 -1.2483764 -1.7268217 5.2055373 -4.7052946 -3.1355002 -0.9502238 -2.1877124 -7.6497154 0.5378521 -0.20081483 0.97751194 -0.72246075 1.563796 0.73504674 6.904634 -4.3178353 3.580666 3.2143764 1.7336098 1.4983485 2.7218332 -6.2286744 -3.4142706 -2.3910458 -2.7593074 0.11126665 -4.479491 0.2277873 2.5707023 3.3702238 -2.783337 -4.864763 -0.54414314 7.567502 4.5520816 1.3675026 -1.658709 3.8467634 5.4816413 -4.471162 2.0752068 -1.0587244 -6.749496 5.548223 -7.6941295 -2.806369 -9.379857 -4.4462194 1.3143694 -2.1251314 1.6664976 3.6316795 -0.31379497 -0.23206967 -2.2701428 7.0786495 1.8778777 -10.88526 -0.35872337 2.4687433 -1.8818928 -4.5740304 -10.862096 -1.4320686 -5.120528 1.5915129 1.787092 -8.556097 -6.5868683 -0.6406122 3.5613534 4.162621 0.5786963 0.63655436 9.7411 -0.36047256 -4.117378 -11.128703 2.2558608 1.0091678 -2.755907 4.283213	(R)-nephthenol is a cembrane diterpenoid obtained by regio- and stereoselective hydration of the exocyclic double bond of cembrene C. It has a role as a bacterial metabolite and a coral metabolite. It is a macrocycle, a cembrane diterpenoid, a tertiary alcohol and an olefinic compound. It derives from a cembrene C.
139036274	1.7899449 9.633123 1.9994843 -2.4203928 3.8019302 -12.756503 -4.816621 7.5450506 6.660408 5.0730433 6.2911115 -8.860071 -3.943862 9.017227 4.6296263 -3.5331733 1.588699 -2.4905639 -16.729986 6.5452313 -9.216716 -7.9230423 -12.166513 -4.0535774 -8.646166 1.3991796 -1.013679 5.3114443 -0.11383946 -7.8800125 2.0485878 1.1771253 2.5695288 4.18706 10.922289 1.2607206 1.9489666 7.253124 3.0099401 -3.2225525 -6.987139 1.9480081 -2.678655 -1.6686003 -5.1207647 0.32673573 4.055891 0.42196155 -0.27542216 6.218689 9.100426 -3.1752205 6.4940453 4.6660023 8.573777 -2.7706437 -0.69861066 -1.2390203 -5.901412 -4.0052176 2.2185774 -3.9460688 3.6154656 2.91127 -3.3213608 0.359231 1.8600724 1.5969814 1.0020051 -0.2928973 -0.56596154 1.4314445 -8.054077 1.5674438 -1.9849347 1.424023 -9.377467 6.3017154 2.3973079 3.218544 -2.523496 -5.2521725 0.4911879 3.590064 -0.4382874 -0.09807995 8.021156 1.8436344 5.770876 -4.9209943 -2.865282 -2.866102 2.2944894 -1.0470204 -2.2630165 -0.0846501 6.427123 0.22099781 0.401313 -1.0897859 2.4927394 0.9522763 -7.8656573 0.031226128 3.1339297 -1.6050711 2.8710551 -1.4064142 2.8024454 7.7149286 -7.072001 -0.44324112 -2.2750502 -2.7853115 10.581079 -3.148814 -0.059465364 1.0805566 9.544435 6.0751104 10.23576 -1.9932772 -14.338066 -0.69271654 7.6964483 -9.714517 15.641491 5.769434 -2.3012958 7.8612094 2.8366706 2.0795476 -9.198474 10.244396 14.533411 2.5681412 4.499786 -3.7203324 11.136837 9.902601 0.8689592 -2.3237994 3.0142355 6.691921 12.028946 -6.7828717 -3.2412531 12.703883 -11.349996 1.3147284 8.404713 0.9039185 -13.136297 0.032559693 -1.162613 1.1533216 10.037958 7.5650454 9.704943 -5.083807 -5.2417097 0.27947453 -10.908227 -3.4435132 3.3402944 -7.1698594 16.76436 4.5851417 -5.733735 -1.8481194 3.641163 0.66090894 8.936606 -5.566957 1.8449122 -1.9629662 5.172972 1.3009834 4.270834 1.4292073 -2.068131 0.69149756 -1.1046717 -3.4546027 5.7404084 -3.2429671 -0.13504021 -2.790933 -0.76786745 -3.5866685 9.095873 1.3489588 -0.92609453 -0.22505881 -3.489743 1.3704509 -2.1358273 -3.8748202 -1.5596621 -1.2021489 0.08002569 -4.3668275 5.527229 8.878752 1.671169 3.2260225 0.87120664 -3.1207113 6.2575426 6.843984 1.4798536 2.443559 -1.017673 5.527783 -1.585414 7.1719155 2.213538 4.744919 2.3334496 -2.099425 -0.85221744 -12.086206 -4.44798 1.8257979 -4.582705 -6.628902 0.04319544 -3.6403232 3.5229607 -3.553994 -3.0887403 5.334575 0.42500463 -0.6108207 -0.46490315 0.99133426 7.119639 -1.1446733 -0.7995268 -2.6111207 1.3639866 -4.331543 -3.336608 -2.292787 6.4869094 0.93834424 1.3722323 -2.9976647 -1.1107479 -2.8099093 4.4016743 4.084649 4.497061 -0.6089061 -0.25949323 5.6401253 -0.9023795 -11.566054 -3.6405358 -2.4751327 -3.4962504 -1.9027021 -0.23161192 2.6061556 -0.051887557 -2.0104575 0.59929883 2.3281434 2.0694675 1.1436462 1.7957224 3.5493855 5.9208665 -0.94011676 13.019966 1.6267194 4.1092076 -5.1325245 1.0501738 3.7632012 2.3674316 -5.698565 -1.9118706 0.48354834 4.9756427 -7.409937 -0.8628345 -5.7447877 3.3249063 -3.1337261 5.6034303 0.45682663 7.4617085 -3.9200554 1.9202545 -5.936537 -2.9109237 2.7733338 0.8715594 3.311504	N(6)-methyl-AMP(2-) is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of N(6)-methyl-AMP. It derives from an adenosine 5'-monophosphate(2-). It is a conjugate base of a N(6)-methyl-AMP.
54676537	-1.107181 7.274897 -1.785885 -4.378983 -0.03515989 -9.780708 -7.610308 5.2920756 -4.0057287 4.0113187 9.630144 -9.064302 0.30283898 7.548223 4.222262 -3.0991373 1.8822554 0.34501016 -11.503725 4.008807 -6.850356 -6.587686 0.103890136 -7.1069875 -0.23365322 -2.2260249 -0.6873226 9.31109 -3.0709074 -5.7657666 -3.0292168 -4.0902348 3.0733814 1.8761625 0.637665 6.5194035 1.0975091 4.649901 0.61291444 2.6152196 -2.4052536 0.77684414 1.0147703 -4.7471185 -1.7468736 -0.59337735 9.140388 -3.5026662 -1.5771316 4.2600603 8.994535 0.6778437 3.57692 4.961914 -1.7082583 -1.5190866 -2.8253417 -5.7536316 -5.62997 -0.19703312 -1.2317966 -1.3074756 0.024326362 0.8176216 -1.8418694 4.4136333 2.6411815 2.3535857 -0.5032974 3.4398232 1.8923979 -0.15274504 -1.3220327 2.482959 -3.698792 -4.389227 -5.189273 8.810693 9.031906 6.4254255 -0.8391339 -6.9561644 -0.13436773 0.48159555 0.66474926 -4.201794 0.6946343 -1.1524972 8.497285 0.070860445 -0.89694124 -6.366308 -0.83990717 2.1295245 -0.5653285 2.5322278 1.5552539 -1.8201865 -6.8827515 -0.44988385 -2.3858328 -3.9943755 -6.9437594 -4.6319246 1.722075 0.5516796 -0.4636249 -4.6089973 3.8011909 -0.65053093 -6.9696236 -4.191018 -5.44524 -0.5775814 6.050078 -4.174634 0.57548 0.4568304 1.6416619 8.258199 3.4125385 -0.11029923 -6.8929696 -5.683052 8.492897 -6.7009616 6.1736865 8.308518 -2.1836689 1.29945 4.9612603 -0.6563456 -9.237746 3.8262272 6.146314 3.6492696 -2.8228447 -8.163396 4.661643 5.209776 -1.5438976 -2.0959115 -1.6907872 7.815081 13.48367 -6.8435836 0.2200453 4.784087 -6.433027 -0.47235227 8.906199 -5.5647306 -14.34737 1.4857218 -0.881289 0.102262795 5.3227463 1.4746585 0.363461 -6.819219 -3.3251832 0.92028636 -3.7413096 -5.190709 6.4156113 -4.0193834 12.080848 6.373543 -5.5214868 -5.358647 0.8571089 2.6774461 7.3310304 -2.4309433 3.2846441 -2.5629725 9.777767 1.356416 -7.196083 -0.31195104 7.312281 -2.103523 -9.006973 -2.3270462 2.577627 1.8174764 -9.521918 5.174405 -0.031833112 0.13497037 8.497313 2.1837296 -0.6898021 -2.9453037 -8.997448 -2.1616623 5.618323 -0.02483667 -2.395766 -1.1117803 -2.813021 -10.961662 2.9693372 5.367906 1.5229974 -0.25841463 1.9617562 -3.0162408 7.6068463 4.276862 -2.769816 7.290673 0.7163713 2.3570914 3.8895545 0.0349923 -2.3145273 3.1846924 -1.3810868 -3.520616 1.8798577 -6.1750517 -7.1125255 -3.65564 -7.942031 0.83764875 10.864578 -3.61366 1.2698604 -4.1302524 3.9120076 10.95657 2.5107462 -1.5073442 -1.633048 -0.42317438 -3.6743138 1.5038038 0.5086231 -2.0713825 2.0573983 -6.474809 -5.4239597 -0.56072366 2.1536984 -2.5768442 4.825084 0.93140614 -7.3205743 3.4526262 1.9301479 8.151459 6.2696104 -1.9578414 -7.099081 -2.6152308 5.861398 -5.666237 1.397553 -8.496328 1.3315475 -5.9142885 -2.8395383 4.578248 -6.118007 0.21052921 -2.1486728 2.2362125 3.1685684 5.1278815 3.8166416 -2.0488882 2.7753527 11.431668 13.426047 -3.2295253 5.5665507 4.644336 1.8294408 -1.7550931 -12.228136 -6.8495517 -5.99445 7.382336 5.7955284 -3.4722629 4.246005 -0.6610832 6.581219 0.44604418 5.617721 3.3068264 7.2100973 -5.189156 4.519117 -4.8968277 1.7533473 0.08246801 2.785967 4.34688	Acenocoumarol is a hydroxycoumarin that is warfarin in which the hydrogen at position 4 of the phenyl substituent is replaced by a nitro group. It has a role as an anticoagulant and an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor. It is a C-nitro compound, a hydroxycoumarin and a methyl ketone.
192735	5.7886586 5.5776873 -0.39231354 -2.8117762 -5.19322 -7.7484193 -5.723664 -1.3415401 3.231207 9.869112 7.524948 -5.1585426 -2.1745605 8.897218 3.019017 1.8035885 11.3769 -2.6282327 -9.0468645 6.387746 -5.9528203 -10.432733 -10.070381 -0.34447503 -8.779026 2.2061505 0.6279177 14.398312 -1.2675307 -6.820261 0.40946198 1.7840942 -1.0863599 5.1679716 10.20389 0.38485858 -2.1931424 6.3292885 -6.0892725 1.6177073 -6.915258 3.3765101 13.157735 -1.0709102 0.61577386 -1.7846787 2.8132696 -2.203754 -4.0328574 5.0182896 5.9051833 -5.5714197 5.29738 -2.3328416 3.0097344 8.588736 -0.29887214 7.8220162 -1.6265956 0.0037166774 7.764001 -7.1734905 -4.083718 11.280925 -4.5065575 -3.2816503 1.9980524 3.8915427 1.6451898 -2.066808 -4.396699 2.6830072 -5.0608034 -0.15511994 5.613312 -5.6061716 -1.1683166 8.811142 3.2158473 3.9396741 -3.1242905 -3.0999522 -0.9806457 7.7948713 2.8730228 -7.874669 5.4240894 -3.2031093 12.145827 -4.7169447 5.1703167 -1.3893265 -4.1402683 3.434716 -2.538812 5.8583407 -1.5912863 0.7915168 -5.0315256 -1.4118887 1.0807022 -9.545957 -9.390228 0.20310634 6.0286903 3.5695872 -7.881233 -7.8233104 -5.6730475 8.20322 -8.383408 2.9827127 6.0976124 -0.30757445 8.779381 -5.7875566 -1.099157 -1.3779701 4.3745866 7.54897 2.47978 3.8639798 -4.8503757 -2.3616226 7.901717 -9.884006 8.780509 4.6593485 -4.616342 9.512457 2.4006836 2.8924835 -10.45838 2.829659 9.881894 3.9887578 6.1888347 3.4650533 9.997412 7.38168 -6.455624 0.6185442 1.2191224 4.6587763 0.93724483 -7.217064 -6.7117825 5.418951 -4.1708126 1.4917603 -3.072813 -2.086404 -5.963592 1.6401719 4.7413645 -0.28790295 7.0112348 5.0882516 6.4628763 -3.0802565 -6.6864133 1.76193 -7.8275 -4.140902 -11.938401 -2.4387083 9.889953 0.9653926 -6.2401557 -2.512331 0.1877144 3.9906647 1.6848987 0.5913348 -2.6563003 -1.9087579 1.1756881 9.5473585 -1.9106367 3.6787722 -4.6783876 5.5157323 -9.540802 -0.18515454 6.0068645 -0.2949735 -2.4347079 0.9093972 1.395746 2.0786164 7.621469 6.947023 6.102311 -5.787875 2.3171558 2.9941492 9.538245 -0.5813178 1.4886655 3.5079134 3.2001178 -0.5948906 6.9619465 8.1854315 6.3655915 5.896647 3.7949924 -0.1464669 1.9410113 7.1928267 0.86088514 -1.7765806 -6.0710316 -7.304563 3.3167121 2.1588917 0.67822534 -3.774201 0.1792503 2.0603466 5.191737 -4.3337646 -3.6089878 0.679908 1.2468799 -8.17892 -3.1697862 1.8320353 0.632491 5.7749314 -0.9339865 -1.6828035 4.7894645 -1.6257097 1.293163 3.9221554 3.0161638 0.5515121 -1.9026649 -9.509945 -4.963632 -1.2806871 -4.9588532 2.3480089 -5.132766 -2.383312 -1.5067582 6.186872 -1.4558164 -5.3288984 3.2170806 1.6233418 -2.7547853 2.9487677 0.39671427 7.077625 4.7590346 -3.6696444 2.2977626 2.3355837 -7.141935 0.8698609 -4.021705 -0.516904 -5.2662864 -5.7698665 2.3255072 -3.1167922 4.5698714 -3.6739028 -1.3875716 0.058405563 -5.1114984 8.297092 7.919255 -0.78644854 -3.5092514 -2.3705888 -2.9212542 -6.300386 -9.815041 -3.2648983 0.053804338 0.6096839 0.5719372 -8.62591 -11.634183 -0.40141487 10.458274 5.1653605 2.9215586 -2.4145539 13.110889 1.2343941 -4.223254 -10.751084 1.7138548 -2.9314678 4.3732786 5.6658382	17alpha,21-dihydroxypregnenolone is a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a mouse metabolite. It derives from a pregnenolone.
5372477	2.5706358 3.0220866 0.10555986 -5.994717 -3.2971556 -4.3634453 -3.211328 1.1898595 -4.670178 4.2732306 7.565496 -7.6377997 3.5209434 1.9529728 0.45324302 -3.5250006 0.7959466 -1.1416345 -7.0369606 1.5859697 -3.68145 -2.760949 -1.6946447 -6.8934593 -5.241953 0.49698395 2.8086812 10.444358 -3.981659 -5.166091 0.32753402 -2.802002 -3.760391 3.7691755 8.340558 3.8234885 -0.97827923 3.5244699 -0.6539253 3.5003598 1.5615481 -1.4623293 -1.4693366 -3.9877892 -5.0581985 -0.43304944 -0.5360911 0.77440876 0.2167948 3.7047038 5.6231456 0.7663585 1.1326096 4.04551 2.076151 -2.4767838 0.7403886 -0.25490728 -0.20216565 -3.070256 -1.246963 -5.755154 1.8360068 9.141254 -0.6362577 3.1531456 3.5433476 0.59681696 3.2985036 -2.900671 1.2753373 1.9291859 -7.7469125 0.6458329 -2.94379 -0.38413846 -5.804535 6.3881125 2.9154384 4.105981 -4.4875703 1.3534126 -0.9937771 6.105732 2.3250697 -2.672358 -0.49538603 -0.5334653 9.508832 -3.0669425 -0.57134384 1.1038455 2.760608 0.79390174 -0.91878027 2.2423065 0.9004763 0.7115211 -0.16962242 2.3330784 2.9934223 -0.23386352 -2.8423028 -1.3141819 -3.8987334 2.540561 -1.5359709 -0.67223334 0.092948526 4.9650874 -2.7813716 -1.6350149 -8.92567 -2.5388403 -0.1712995 -0.49682117 -2.1579244 5.5654263 3.075326 6.4121585 5.549948 1.0402434 1.1020899 0.8872197 1.9825519 -9.653018 7.1104097 8.040538 -0.9898021 3.3590753 7.475214 -3.484676 -6.689573 4.055178 3.239759 -1.4546397 -0.2058526 1.8307024 10.100985 1.9885092 -3.0720868 0.49148378 -1.6723924 3.5403595 5.406731 -13.080609 -2.5903165 4.1275635 -3.599459 -0.30302867 -2.8997908 -1.4128973 -7.3156323 4.82791 1.8672068 -2.2413363 0.1687184 5.9417076 8.163785 -2.9282465 -6.4691873 3.0480468 -0.56193614 -5.79668 2.4816651 0.09190247 4.331952 7.075619 -4.875822 1.2407445 0.5432148 9.248574 -1.5730357 3.9929633 -2.9785645 -2.7657194 7.521805 5.674797 -6.781357 -7.841963 2.485165 0.49329925 -4.8435407 0.83238226 3.714254 2.060319 -4.1589065 2.295794 0.71809715 4.581348 2.226406 7.8163204 0.93800384 -3.0612745 3.0402696 0.54553473 4.9230304 1.4110447 2.9209673 2.6639247 -1.0348377 1.3929065 1.2348241 4.046362 -0.6612463 -3.0851972 2.4671862 -1.8426867 3.01054 0.07616164 -1.6475937 -1.1963063 1.8228736 -4.059997 1.0535772 0.6399518 -1.0029974 -1.9837615 4.0542264 0.20322509 -1.1942474 3.8337302 -5.0850315 2.0642877 -9.733742 3.6077304 -3.0572546 2.6868246 -2.9970305 4.3535023 3.1825957 3.2843263 -2.4647157 -4.868853 3.2736523 -0.8676353 3.4395173 -2.649511 -3.6388655 -3.4516573 -2.5267284 2.3988502 2.9641685 -1.7307187 1.2909633 2.211092 -1.4266737 -0.7665136 -4.016047 2.397481 3.6816964 0.88597846 0.36719328 1.1960648 -0.013638094 -2.819351 3.199748 -0.8507607 -1.976969 -0.72364134 1.3186748 -2.4871178 -3.7616024 -1.5719291 1.9509985 4.1002407 3.493523 0.2040993 3.9570346 -1.7513216 -1.4079449 -4.7505727 0.95616555 2.3376827 2.3655894 3.2522979 0.51518005 2.5914068 3.3383908 -1.935863 -7.2152653 4.0578213 -3.0084655 2.4653485 4.4759693 2.573178 -0.32790697 -1.4823464 3.311736 3.832057 5.8850803 3.0490613 3.6062322 -3.2945626 -0.76358557 -6.306954 0.05550679 1.1230856 0.61091197 2.9340959	Hydroprene is the ethyl ester of (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid It has a role as a juvenile hormone mimic. It is a farnesane sesquiterpenoid and an ethyl ester.
50909840	-1.6019181 12.710014 -3.462335 -11.024724 -0.010378569 -16.044958 -10.82491 9.4040785 -6.4438367 9.890916 12.085121 -12.315416 -0.313546 4.7512555 6.2041826 -8.256138 4.9965677 -0.4958238 -20.359959 5.734401 -11.948079 -14.320375 -4.8115897 -15.603698 -5.9397116 5.2587695 1.8547446 11.425748 -3.8338716 -13.28791 -1.8537978 -4.1483817 3.9280903 10.076381 7.50619 10.712278 -2.3162024 11.751921 -0.11733602 7.03908 -7.0946293 -3.1674607 -2.2042463 -9.610034 -1.0618186 -1.7300985 9.566738 -5.62148 -3.9962225 8.661193 13.398844 -1.8591313 9.310352 10.758388 4.7711363 -2.06947 -4.6791973 -7.1380625 -7.5757236 1.0379194 -1.9587562 -2.9701092 -2.377347 0.15308371 -2.8957696 5.1795793 6.977461 7.742438 -4.72504 4.4780273 1.7563847 1.4219124 -10.569485 1.0295209 -5.711363 -7.785202 -10.554362 10.120388 17.421717 13.698775 -5.419991 -10.966726 -1.7267001 3.6352127 4.845047 -4.8089423 1.2470391 1.6492666 15.248323 -4.8765635 -3.6193063 -1.2805052 -3.7953742 -0.2029463 -3.3526664 3.3654063 4.4474297 -3.5269783 -3.7109663 3.1290379 3.7690728 -12.284126 -13.302862 -6.0791674 7.408381 0.56600726 0.33921403 -4.6784816 2.1215932 6.2294817 -9.273 -0.90422887 -8.700032 -4.343496 16.835974 -7.7496343 1.7026583 1.8710747 5.215467 16.164099 12.3541565 -3.0002575 -11.631417 -4.937305 15.034655 -18.875824 17.271202 12.123471 -2.171056 6.4759216 13.956725 -2.6247857 -19.797035 11.999452 20.569233 10.284754 0.40735066 -12.697635 15.238074 12.650925 -5.4218593 -3.7566528 -6.39973 10.520409 17.118553 -16.849401 -6.1865506 12.254311 -14.47393 1.0249398 15.241186 -5.5378866 -22.579765 5.1709294 -5.448125 -6.2383547 16.792696 2.1424093 4.8952074 -13.839008 -10.529556 -0.07167536 -7.5993376 -4.4213843 16.63203 -8.571004 23.079395 12.562199 -12.603368 -3.9436824 0.1925456 3.0795007 11.3433075 -3.229885 2.1743844 -8.447123 12.977028 8.753333 -10.281068 -4.040099 9.3039665 -4.9361367 -17.204504 -3.3051727 1.7928332 -1.8782841 -12.188353 10.239544 0.48026693 1.924799 10.750548 5.5867834 -1.4539789 3.8290975 -12.876956 -5.323479 9.885863 -2.984695 0.27460182 0.22469121 -2.3709986 -18.437258 2.9344144 15.12467 -1.778272 -2.1228538 4.091393 -0.4012428 8.909792 7.784449 -4.6817675 13.762157 7.5398846 -4.500518 11.521655 1.7025125 -4.741694 4.8307543 2.0083148 -2.5026534 3.899415 -11.653583 -11.792459 2.2503662 -16.169994 0.2482648 12.822077 -6.4403515 3.4152668 -7.3600183 1.4811988 11.842117 2.0147676 -4.069722 -0.66702676 0.45707476 -2.0458877 -1.2178881 4.115323 -0.77083737 3.367665 -10.391442 -11.884982 0.35507888 4.784748 -8.220403 11.354811 2.531794 -7.2076664 2.465784 11.321788 7.324701 6.4745703 3.9591908 -8.127211 -3.004768 11.644765 -12.163045 2.4539495 -12.9958105 1.6575284 -11.3184 -5.8865857 3.9433885 -7.7888937 1.5870672 0.08277759 4.842958 8.232672 5.0323615 3.5550954 -1.0165151 10.236746 18.919521 20.98062 -3.372539 6.374883 4.1120462 1.5239706 -1.07784 -17.601309 -11.757745 -6.1091657 11.289469 11.834023 -8.565806 3.3237622 -1.9555609 12.637065 1.9644654 10.456971 1.4426025 12.408728 -6.022616 7.3147554 -16.52042 9.602458 4.150164 8.365665 10.097772	Ferric-vibriobactin is an iron coordination entity consisting of iron(III) coordinated to each of the hydroxy oxygens in the three catecholate units of vibriobactin. It derives from a vibriobactin.
14427002	3.0606112 13.286377 0.11410943 1.1501911 2.7128031 -20.41379 -1.316389 6.2178264 10.723815 6.2375145 4.6798205 -8.199749 -7.2933397 13.24133 3.039817 -1.0145104 6.5785623 -2.7903695 -25.215096 12.190595 -8.738713 -13.324981 -12.355741 -3.7207286 -10.568798 1.8784838 -2.0103939 9.668433 -0.5739665 -7.465839 0.75064874 1.263193 2.9603143 8.454486 17.090452 0.5740576 0.28584558 7.6264434 -0.3145028 -5.346519 -9.792952 6.8486886 -1.6903996 -2.880928 -8.453307 -0.24983183 3.5279973 1.8624092 0.29926026 10.323967 11.059752 -4.295593 7.3949895 2.8797998 11.974421 -1.7499565 -3.8550472 1.5053145 -7.7591805 -4.473707 4.2141604 -5.674678 4.611913 9.246524 -6.0070763 -1.2295994 2.7288888 4.6834517 3.1372812 -4.416317 1.9458559 5.4457965 -14.373002 6.4905934 0.987952 -1.5436505 -15.365468 12.480792 2.1399171 4.5042195 -6.4735913 -8.692969 -1.1369606 2.807195 0.09446423 -2.3279457 10.983856 3.0970378 8.917122 -7.1493177 -2.454207 -3.8323696 3.2544944 0.9233789 -5.3195724 -0.98614824 9.963015 -1.7342472 3.469017 -3.5928361 6.983309 1.909993 -12.883466 -1.7992965 7.4593515 1.4895009 2.1375117 -1.5580794 2.2610462 10.444171 -10.479457 -1.4291463 -0.43876097 -1.74022 16.120255 -5.8981743 -2.131537 1.010567 11.639173 6.074828 10.451533 -0.3682701 -17.798422 -1.8697655 7.805635 -15.89736 18.694033 9.649474 -8.030881 12.2171545 2.7921336 4.6679034 -14.985963 13.694568 23.107174 2.2773528 9.842301 0.850495 13.150992 14.705625 -1.7039472 -2.2432735 1.3488512 5.7200828 20.85808 -5.5280275 -6.3624096 19.931381 -14.6804905 3.416095 12.932431 2.4265242 -17.051966 -0.068737395 -2.8985126 7.0337296 17.52968 12.247396 15.138847 -8.940389 -11.97299 -0.8853419 -16.075994 -2.3169112 3.0085883 -6.9531846 27.760393 7.6923056 -10.151457 -2.9610975 8.395486 7.6039715 9.570016 -3.9538438 -1.0671968 -2.0879242 14.724354 6.5659885 3.3652742 4.4696655 -6.116809 0.53028667 -7.7588577 -2.2546852 6.339542 -2.8814669 2.4417233 -7.370262 1.9312292 -4.880952 10.322303 5.1160555 3.9791775 0.23986307 -2.4155364 8.333606 2.3189504 -2.906264 -3.3317556 0.75127566 -2.7107859 -5.5257096 7.632976 12.131033 8.161701 3.8963714 -0.5808364 -3.9398334 5.2018504 9.092139 4.1146164 1.3908331 -5.7237267 3.2569642 -3.5145087 8.54512 0.8288346 4.7970753 4.798093 -5.331811 -3.847876 -11.972675 -2.8838665 5.730648 -6.302049 -9.881887 -8.404804 -1.7211288 4.424008 -2.755476 2.8953452 6.1696544 1.6793625 2.6150813 -5.1740284 -0.18317465 12.320253 -1.6262592 -7.1507964 -7.10081 -0.13283545 -4.320766 -4.6159387 -0.5515951 7.681888 -0.9791242 1.1380193 -5.610718 -0.48353627 -3.6555135 6.7510014 5.2305045 -0.10859507 3.8189652 4.443718 10.881266 -0.65498066 -15.038751 -5.956864 1.6261227 -6.7757497 -2.5718658 -1.9889148 1.2368804 2.8631208 -4.8581066 5.191108 1.5673991 4.7336516 0.30214316 0.7830483 4.1832647 4.9450893 -5.9146237 16.615803 9.97494 1.4631422 -10.642398 1.3874496 4.8242874 4.2137375 -8.511693 -2.5683033 0.83187604 5.5467477 -11.814947 -2.992151 -7.95028 7.4222813 -0.8908344 1.350349 -8.13778 15.758056 -4.8134336 2.1740978 -12.231234 -4.187115 0.06632908 3.405024 5.8709683	CDP-3,6-dideoxy-alpha-D-glucose is a CDP-3,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a CDP-3,6-dideoxy-alpha-D-glucose(2-).
70679135	1.9507494 10.639158 4.8596272 -14.075589 3.03661 -18.616505 -4.2011347 9.274135 -4.1789613 5.8573475 8.399815 -18.974392 -3.924658 -1.393446 -1.5590934 -7.280859 -2.7695758 3.2652826 -26.138208 4.091918 -14.823173 -14.126748 -5.482455 -24.727808 -8.729024 14.899509 2.996689 15.648564 -9.134274 -12.944248 3.938629 -9.716209 -1.31416 14.740132 19.220299 10.902475 -11.66952 26.4244 -5.5012617 12.850875 -9.507301 -14.972401 -2.559884 -3.2855241 -18.762566 -0.83812886 -4.692289 9.636205 -1.3778197 22.047249 14.930034 5.4620166 13.532805 8.940866 15.194136 -10.888315 3.6785212 3.0502121 -0.5946968 -6.792031 -2.54678 -23.039501 6.2155647 23.708801 6.793548 0.71843195 2.1648886 0.17545056 2.133145 -6.344509 -0.7640166 1.6107877 -12.499554 11.333198 -5.1207376 -2.2407744 -9.029116 13.958184 1.2041246 5.328983 -16.077543 -6.4206243 -1.3563405 13.246512 6.954636 -3.9680107 11.7072935 7.18762 25.068115 -10.587805 2.8370733 8.365282 7.926401 -1.1409485 2.2803812 -0.9506513 4.4862347 3.0017004 6.2921968 12.788396 13.093087 8.406557 -13.943192 -2.381313 -8.404523 8.143926 0.04026781 6.6517744 5.5476294 16.319454 -11.53338 8.922639 -12.060413 -3.7310724 9.226315 -7.3460417 -5.0492997 9.476515 14.271975 20.227125 22.39004 9.863817 -18.891277 -1.2076954 7.722124 -31.144707 18.723768 23.250847 -4.083511 12.227803 20.338999 -8.471717 -11.940909 13.609743 20.023493 -4.2037325 8.145354 3.39064 30.25445 2.1854353 -15.930801 1.2186958 3.1339827 11.120875 28.268036 -29.098127 -11.745338 23.730165 -19.099264 2.9975884 9.571898 0.23899448 -16.390938 8.491278 -8.36147 7.6268706 16.997404 21.40428 31.95459 -3.4970253 -23.088478 3.7121537 -13.030208 -14.677865 14.662103 1.899802 23.306644 16.476566 -10.633219 12.065599 8.400252 20.917421 0.62094074 -1.2590923 -6.7903414 -2.2050912 28.845678 16.608522 -24.920595 -26.802023 -2.0631692 2.9007146 -12.65371 4.561563 13.565462 6.652564 -0.94057953 -1.7517622 11.114431 17.022635 8.061981 23.626917 -5.075607 -0.3396821 -0.25055817 5.114049 1.4149091 13.392464 9.624433 2.367251 -10.310413 -0.9432966 8.761241 12.128272 5.506372 -14.186029 -0.22972998 1.385627 0.7394199 3.974516 -3.2013128 -4.296337 3.5370853 -15.513552 -3.5683463 4.238314 -13.897266 -1.0693841 16.64243 -9.60382 -6.876388 7.8913875 -7.7375784 11.141252 -31.953506 -0.85305136 -12.630868 2.6354866 -11.280984 16.561455 -0.22776271 4.3604383 -10.029086 -6.4793067 2.564536 -1.1468164 22.677515 1.8028172 -12.923621 -0.50557745 -3.823111 -6.0502415 6.053136 -5.6219015 12.673901 7.8616476 3.1638136 -8.505386 -8.004745 11.605709 12.019114 0.5681565 -3.9119036 8.35761 4.772328 -2.205422 10.148907 -18.085064 -14.323978 -3.358298 0.7036912 -11.953379 -0.11431593 -6.2193384 10.465629 -1.368932 5.074465 -8.191478 17.560495 -7.4173927 -7.627911 -7.2922826 -0.2860998 3.8252296 10.998075 24.81786 -6.7761507 -9.439909 14.480848 -4.1453238 -8.728847 -2.6634943 -3.65478 -2.657063 21.96021 3.0026925 -2.2217076 -1.2492192 17.186443 11.31444 16.685434 2.2413876 19.655117 -4.386481 5.7722015 -20.630234 6.7440467 -1.8163643 11.082403 10.815999	N-henicosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
86809	-4.4601293 2.8753529 -8.1999655 -1.7764511 -1.060775 -12.654802 -10.412063 4.408206 -0.49449545 6.886698 15.966672 -16.518944 -1.6538275 15.220911 9.580819 -7.311559 1.6788083 -1.4144269 -23.353043 9.417949 -11.8972 -4.912841 -0.020525455 -7.517007 -0.92229104 -3.137401 -1.8450643 11.721075 -10.833588 -8.286164 -4.6305895 -3.5724454 3.7187796 13.561358 0.30615583 9.684684 -2.0186071 7.0099483 -1.1014498 -2.9487388 -2.9359577 1.6329588 1.8901019 -1.6098907 -5.417356 -2.545258 16.074394 -10.65708 -4.984806 9.266062 9.909819 0.27489257 10.06961 9.1820965 -0.3005411 4.8194094 -11.828052 -3.3246987 -9.197568 -4.610041 4.7487984 -0.9743597 -2.562453 -0.12738422 -8.314923 0.84039414 4.1350884 5.922629 -0.17365631 4.639514 7.034633 -2.8288739 -3.519551 -1.4527861 -5.909771 -6.972828 -11.569115 12.955599 18.242579 17.215963 3.692325 -10.34795 -2.8851933 5.544124 -3.205896 -2.5889292 -5.360865 4.2819123 15.165091 -3.0174844 -2.79158 -5.365173 -5.669679 2.9622705 -0.7366948 6.752825 12.522764 -4.52467 -5.8415117 5.6168847 -7.479802 -4.262702 -14.047648 2.5037377 5.2240453 -0.29741713 -0.38072497 -10.101949 3.7141497 6.1124787 -17.875654 1.10898 -3.1496139 -7.6090736 9.717464 0.73197305 5.7038503 1.0204074 -2.7734325 15.341073 10.132236 -5.2957582 -10.228526 -10.731513 11.058591 -8.476919 14.839363 3.4068222 0.73743796 7.813203 7.831505 -4.120676 -8.754897 5.911404 7.9604564 0.5146661 8.499888 -6.848418 6.075212 10.876148 -9.194346 -2.6570048 -2.3154688 0.26052168 20.591038 -5.5295596 -9.609341 10.754379 -6.3312955 -2.4773886 13.288101 -9.72725 -9.28091 -4.25829 -0.80261976 1.9559523 9.023354 -0.32454753 1.2177087 -3.9795904 -3.2275348 -1.2100796 -14.853611 3.503376 10.314263 -9.994658 15.299013 6.8749127 -9.522753 -4.9926047 7.4342475 2.3844736 11.757951 -3.3737833 3.4249299 -1.3902773 13.754871 8.958417 -5.044039 -1.3015833 5.6432614 9.804245 -7.0956917 -4.6552095 4.5306664 3.7256517 -8.269823 8.259107 2.4692912 1.1996181 13.179521 6.340276 4.584214 2.4997811 -9.086844 -5.4427643 5.1058645 -2.924931 -1.6118276 -3.8524027 -2.478622 -19.611269 8.998388 10.499558 3.235362 6.389776 -0.95366955 -4.058651 10.36059 9.515581 -9.273119 10.288214 1.5623201 5.7671204 7.506142 2.1549976 -0.36903465 3.828731 -5.958719 -3.2026196 -0.07501191 -15.343328 -12.043676 -0.44581097 -8.85305 -7.4172163 10.81518 -5.6270723 5.6107283 -4.24036 4.2271094 19.599676 1.9605806 0.041028127 -2.5882819 1.6519805 0.94667053 1.4698528 -3.4396856 -1.674423 3.5204844 -12.907601 -5.6759953 1.0172071 -4.326295 -0.52327585 15.641735 -2.5724232 -7.3562913 1.83432 0.24109867 11.651918 11.130248 -0.21036342 -12.22261 -0.9289654 2.209866 -6.841126 2.9331033 -8.8203535 3.82085 -7.033455 -2.7791638 6.905471 -8.85397 -4.818576 -3.6194096 6.7543783 -0.4107798 10.4561405 3.8481474 -6.9118857 2.4400063 19.151804 18.669762 -8.626292 7.1486583 5.522997 5.674021 -4.034509 -14.773165 -11.798784 -10.700596 11.252919 17.882748 -9.982356 9.685713 -0.1079845 11.648383 2.5209613 10.406871 -3.4323685 14.155028 -8.564542 3.652556 -6.504893 -1.8062515 5.7138557 7.9296036 5.269249	Procion yellow MX-4R is a organic sodium salt that is the disodium salt of an azo-substituted pyrazolinone sulfonic acid compound. It has a role as a dye. It is a member of pyrazoles, an azo compound and an organic sodium salt.
5460884	0.28677452 1.1316398 0.5717159 -1.8218848 0.5420875 -3.7862084 -0.8648231 0.9413402 -1.8291695 1.7759174 1.7662165 -3.7270932 0.22792827 -0.026101023 -0.8926274 -1.3649975 -1.2629181 -1.5120736 -3.4914458 1.8444928 -3.885927 -2.9546912 -2.8272932 -4.0525823 -1.0960364 3.1141224 0.5569994 2.4593046 -1.686002 -3.7901747 -1.2533095 -2.0874424 0.31120563 3.2084804 2.7495873 0.8857565 -2.8810232 2.765405 0.59996057 4.186603 -0.60845906 -1.5599166 0.43340924 1.448914 -3.0182343 0.29875034 0.14846331 0.34020874 -1.367421 1.415516 2.5617135 -0.47589996 1.001186 2.069334 2.5670264 -0.7531136 1.6728094 -0.1810932 -0.91407526 -1.0790514 -1.4759712 -2.6131058 2.1499813 3.9665475 -1.8054473 1.1779103 0.45308894 1.0902556 -1.4186282 0.2002573 0.8848828 1.7819326 -3.030046 -0.65199924 -2.1669033 -0.36353365 -1.543806 -0.9505133 -0.8082063 0.9864945 -3.0245576 -0.7085517 -0.9311271 1.9073261 1.2490187 -1.6149495 -0.65678465 1.9845462 0.36353368 0.7004456 -1.1465544 1.7866061 -0.28737098 1.49755 -1.3095045 0.2682534 -0.16437791 -1.0749705 -0.32183868 1.0380992 1.2163353 1.84218 -0.09625253 -0.35373554 -1.5573164 -0.840032 0.5564658 0.27878255 -0.4587133 2.1778412 -1.1717552 -1.2189277 -2.9688816 0.14700326 0.10400756 -1.4484291 1.7776221 0.30319712 2.7246134 1.9809968 1.2426436 0.7074455 -1.8527964 -0.59390295 0.49752852 -1.9727272 3.746797 2.661066 -0.4853405 -0.15632243 3.676291 0.011691795 -1.6406813 2.6938343 1.1114852 0.09879742 -0.4715271 0.4378147 4.3145604 0.11297266 -0.2966931 -0.0889016 0.8264096 3.3565767 4.3562584 -2.161917 -0.6597707 2.795448 -1.6874338 0.8929392 -0.17699572 0.52377766 -2.3781788 0.25710922 -0.3162779 -0.1771088 1.2198167 1.8220923 2.2591765 -1.0519333 -3.8212912 1.1305544 -0.6334959 -3.2514102 0.84244573 -2.8108158 2.6414642 2.7235994 -1.9273343 1.0580194 -0.7575275 1.7078894 -0.26153076 0.4828697 0.5590182 -1.543051 4.70572 2.309038 -2.2125082 -5.013341 2.9145489 -0.5331324 -1.5441173 -0.1303432 2.3409348 1.1081882 -2.3432167 -1.1997317 2.0720007 2.2815259 3.1305182 3.0894794 0.30643263 -2.0975378 -2.402659 1.2044147 -0.43507698 0.8597907 1.4442961 -1.7983328 -2.8565595 -1.4837533 0.8803692 1.7027371 -0.7390846 -0.81102246 1.5860335 0.3225121 2.012535 0.7112768 -1.2166095 0.088194385 -0.046799988 -0.051627696 1.9601097 1.3553203 -2.7484877 -0.004988879 1.3754656 0.21065858 -0.70726836 1.2081963 -1.61506 1.431803 -5.907139 -0.020920295 -0.99553585 -0.6670957 -2.616101 1.7490405 0.44944185 2.5529115 -2.634008 -1.8828375 1.1420826 0.5340272 2.437916 -0.8267999 0.8377213 0.08602704 1.9911683 0.5911703 0.9491826 -1.0046724 0.5021482 -1.6255286 1.1998166 -0.65033346 -1.6718569 0.5289341 2.3308697 0.7975987 -0.7411637 1.5424898 -0.9297703 0.4017006 3.2015593 -3.8852575 0.12635835 -0.22823319 1.3869703 -1.855153 -1.6113982 -1.5834872 1.5658785 1.3650783 2.8155322 0.6924418 4.0214972 -0.68840784 -1.2957832 -0.4940898 3.4344697 3.363424 3.0464306 -0.5522359 1.1293266 -0.70498127 -0.83296525 -2.4739728 -1.8941054 -1.8610299 -1.8756697 0.54457283 3.0396662 -0.025579683 0.87279844 0.4504394 1.6792213 0.022807203 5.73121 0.9835895 1.8271835 -1.8812912 -0.46766716 -2.8226874 -0.20974892 1.0229465 2.270152 0.3776608	Methioninate is a sulfur-containing amino-acid anion that is the conjugate base of methionine, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a methionine.
52937071	1.220547 3.4232037 -2.670611 -1.6511731 -2.155808 -5.0625105 -3.0900042 0.9151658 0.9568373 1.338665 5.780095 -4.859559 0.35083562 9.460044 3.382483 -1.051363 7.5594406 1.4441355 -9.278138 3.4118114 -1.5102859 -8.272955 -2.3964584 -0.8337307 -1.2293165 0.043903172 -0.49168366 8.482421 -0.64893186 -2.906836 0.87706774 -1.5326385 2.5787833 5.1504574 3.491552 1.689732 0.88938177 2.1517384 -1.4507595 -3.3511589 -2.662948 2.1604218 4.5005417 -5.643241 0.47557378 -3.6391597 4.696617 -2.8165476 1.0579029 4.451179 5.252328 -0.7223856 3.279927 3.038281 -1.2794634 5.8425217 -4.843306 -0.5618815 -1.2574672 -0.45506042 1.0747472 -2.7513657 -3.2028089 4.218424 -1.3281965 -2.380125 4.013427 4.6057115 -0.39572427 1.7772568 0.91602224 -1.0853506 -0.8363406 -0.3357079 1.7163582 -3.8008516 -3.6380281 10.217798 6.2593627 5.5071135 -0.331221 -3.1579676 0.9136246 2.9410975 1.6625541 -3.5448627 0.46346015 -4.6749063 9.575466 -4.6086664 1.2252952 -3.0973406 -3.0862145 -0.12511696 -1.2373356 3.6665237 0.7368547 2.1476264 -3.679861 -0.81789666 0.6110966 -9.464815 -7.22461 -1.4508747 5.8134747 2.868546 -2.384218 -4.6357245 -0.18504727 1.0655314 -4.979734 -0.16918366 0.6396477 -0.57945263 7.4367747 -3.6191301 -0.52576244 -3.795861 4.2031374 6.705169 3.0196123 0.9526684 -4.275267 -2.3323228 7.8984942 -8.144661 6.10652 3.5325403 -3.037327 5.3410563 1.6512562 1.2751976 -7.583306 0.020659715 11.481063 5.211319 1.7084343 1.1245197 4.246198 8.145779 -1.9764961 -1.8788378 -1.7443663 4.5710335 4.542689 -4.259658 -4.0377455 1.595499 -5.2872243 -1.7704957 2.9652267 -1.8165971 -11.09765 2.6476097 -1.354814 -0.2028571 5.4138455 0.7706389 -0.58255184 -6.2462425 -2.8418133 1.305886 -2.4792953 -3.5970075 1.167073 -1.6792557 9.492942 3.7263575 -3.334092 -6.2100105 -1.5436469 3.7022293 4.2636456 -1.8380256 -1.753379 -1.974748 0.91717714 2.551912 -1.2957222 5.539341 0.22808215 -0.022673279 -8.695272 -1.8165296 2.4343016 -0.7697246 -4.417849 3.3893962 1.31983 1.9482723 3.269624 1.3211954 1.6342499 -0.68131477 -3.0419154 -0.41132095 5.972871 -1.980013 -0.673154 0.48963308 1.901397 -5.1082635 2.2733624 5.369444 0.36243922 0.887337 0.9197963 -2.6815405 2.7368321 2.0214458 0.9565402 3.1413264 -0.44467357 -4.2997413 3.0845308 0.7582669 0.54839563 0.5188871 -1.9806471 -0.05034723 3.5388122 -7.4146705 -3.567758 -0.5929692 -2.8716667 -4.4248724 2.6056135 -2.0295255 0.660273 -1.7190237 3.5658677 3.55236 4.840439 -1.2424487 -1.5527352 0.1271019 -0.07625933 1.2750988 -0.47281864 -6.269625 -1.2440927 -5.5782504 -7.9569755 0.9064603 0.030061074 -2.9230642 1.5882548 1.0865064 -2.9828105 -2.9005945 3.526485 5.448987 0.489003 2.1623893 -2.5438168 1.892015 4.543424 -3.9359148 0.20055228 -3.430512 -2.546629 -3.5571544 -4.2673664 2.6331987 -6.850192 -1.7296598 0.75840056 -0.4096051 2.493091 2.8809266 2.624028 -2.8158925 -0.75833243 8.9616165 6.28333 -1.1268028 2.5196915 3.5251338 -0.89237875 -2.6781003 -10.801471 -4.70342 -3.133745 5.6961184 4.4117694 -5.523171 -3.5280373 -0.15234573 8.951557 2.5654552 1.0453194 -1.117444 9.113961 0.37194574 -0.5507189 -8.09661 3.8533013 -4.6634893 1.4879287 5.671593	(+)-microdiplodiasone is an organic heterobicyclic compound that is 2,3-dihydro-4H-chromen-4-one substituted by hydroxy groups at positions 5 and 7, a methyl group at position 2 and a 5-oxotetrahydrofuran-2-yl group at position 2. Isolated from the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a chromanone, an organic heterobicyclic compound, a butan-4-olide and a member of resorcinols.
36708	-0.984507 7.8498454 0.026075922 -5.336192 3.0327084 -5.7275076 -8.271523 5.111682 -7.2309337 3.4006271 6.265767 -6.4842606 0.9420957 2.9545293 3.0799713 -4.300726 1.8587953 1.879708 -10.591804 3.6248953 -6.327751 -2.6996713 -0.7242172 -9.654769 -0.49267873 1.9153204 0.9580965 8.004745 -3.9507954 -7.022646 -1.4736497 -4.2167478 0.23991507 3.915188 0.066219494 5.895488 3.0156054 6.494982 -2.0687363 2.9505417 -5.571609 0.16572739 1.6207232 -4.7844014 -6.3928466 -2.2605112 5.8528814 -2.1085646 -1.7813447 5.376738 7.5689325 2.9066923 3.2215927 3.3623466 -1.5244157 -2.9972782 0.5084327 -4.09169 -4.752095 -1.815521 -0.48345557 -3.1882849 1.9932604 5.267435 1.6347561 1.2300271 0.10897888 -1.6941285 0.6208486 3.240606 0.30734915 3.9764059 -4.669821 3.2184443 -2.260354 -0.43469873 -3.383234 6.052548 5.192108 7.962189 -0.635245 -3.186648 1.212031 2.5047967 -1.5715345 -2.944714 2.5686407 -0.98171043 10.620987 -1.826904 -0.93340456 -3.8853784 1.0467801 1.2334752 1.4144108 2.2691808 -0.2189444 -1.0195718 -4.4668455 1.6173316 -0.67178094 -0.9944803 -5.6959333 -3.810751 1.1906657 1.9334056 0.7281473 -4.069155 1.8713869 3.8318877 -2.4471228 -5.384281 -8.613224 -1.6512438 6.1543946 -2.8515701 3.2196398 2.9206498 0.04047677 6.582392 3.586337 -0.25165337 -6.2723927 -0.9632296 7.2588887 -9.243916 5.603185 7.7490993 0.8369596 2.8465886 9.151366 -1.5185715 -7.3290586 4.246087 6.749369 1.3489336 -4.398443 -3.9468808 5.2271633 4.3283906 -4.3234296 -1.2965684 -0.6919072 4.9534316 11.303162 -11.249171 -1.2568446 3.7871082 -7.703682 4.0681505 9.194044 -4.303238 -11.489511 2.9394374 -3.2003498 0.8905199 5.9618354 3.004905 5.620335 -7.8896313 -5.440112 -0.9174915 -5.023408 -5.251765 8.6315365 -2.7283006 10.189839 4.9825497 -4.6071835 -1.5047549 -0.23858273 1.0612893 5.8746924 -0.91510177 2.7435582 -3.2771273 8.2240715 2.441784 -10.813506 -6.917976 9.004228 -0.65142554 -7.031523 -0.045641884 6.837263 3.1731076 -5.6793456 3.57735 -0.40098512 3.1400728 5.5799623 2.0427446 -1.7559228 -2.6507692 -5.097672 -1.4021499 2.903523 2.8631198 0.68339443 -0.8491033 -1.9727769 -8.958344 1.9914615 4.531351 0.58106536 -1.8775274 0.19951889 -1.3703659 5.145325 3.929081 -1.7329895 6.260642 3.3239381 -1.6302959 4.2745504 1.0506736 -5.56437 1.2622782 2.3445015 -4.0202255 2.784197 -3.9469326 -6.8981814 -0.35822648 -13.168615 1.497578 4.078002 0.31051245 -1.3992375 -1.1373943 0.8300087 8.535223 -1.100997 -4.535723 -0.13954288 0.6977354 2.1819594 0.052975565 0.063946895 -1.0155677 0.83524346 -2.6622243 -0.7477671 -1.3153213 2.5964975 -2.9432647 2.6187027 -0.9248712 -4.7510843 5.712027 4.5921087 6.500337 4.0629864 -0.7233145 -5.636774 -2.0770264 5.7969937 -5.9116497 -0.61974657 -6.462286 1.2307671 -4.8985715 -4.7972536 0.31773025 -1.9686662 -0.49822336 -0.68016744 0.18854219 4.0474644 2.1670985 1.7105354 -2.3331606 1.9548818 6.122459 11.255845 -1.2341017 0.7312482 2.0772104 1.601543 -0.30651885 -6.8842473 -7.195823 -5.2269807 4.6221433 8.236364 -0.7294478 5.6240697 -0.7838488 6.3711214 -1.3401824 5.1244597 1.867876 7.771028 -3.6181192 2.9551501 -6.632583 1.5715519 0.6248185 1.5349367 6.5837603	Propafenone hydrochloride is a hydrochloride that is the monohydrochloride salt of propafenone. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used in the management of supraventricular and ventricular arrhythmias. It has a role as an anti-arrhythmia drug. It contains a propafenone(1+).
440165	-0.7211958 4.440185 0.018266965 -1.8443635 -3.1010613 -6.7314997 -0.58783185 1.8152595 -1.5349903 1.4155643 1.5607104 -4.887189 -0.05746527 -0.8222848 -0.6894511 -0.6708752 0.07744382 -0.42509466 -6.8181753 3.2982748 -3.4765027 -5.6917596 -0.8270493 -4.9640026 -2.3061018 1.1952181 2.2446344 2.894791 -2.1098955 -4.727414 -1.0746694 -2.6454198 0.13403827 3.931952 2.0974612 4.264449 -1.1571516 3.6695654 -0.40511298 5.677258 -3.378575 1.5190109 -0.5027804 -0.48017484 -3.9651644 1.5393373 0.15202278 1.6687138 -2.5894496 3.4585025 4.2331066 1.9012357 0.577784 2.3765976 3.3378758 0.97624826 1.1347643 1.5155344 0.32609305 -1.386263 0.35593605 -3.9798872 2.4900398 3.4230142 -3.584875 1.7987778 3.5292647 1.2235084 0.0037082583 1.2956778 2.7316215 4.2122307 -3.7157056 0.3301259 -2.1274939 -1.7257977 -3.4227934 0.09139931 0.7180786 2.9343898 -3.8130112 -4.03697 -0.47901577 2.571016 2.5994701 -4.5993023 -0.41923177 2.877076 2.941314 0.6138182 -0.2860036 -1.3819046 0.18528096 3.640336 0.04162787 2.648635 1.1049664 -1.6399845 -3.4272618 -1.0053158 2.6681504 -0.5520431 -3.6171646 -4.152271 -0.23864795 -2.4708924 -4.169035 2.1745486 -0.76220715 1.9893448 -0.6520785 -2.6348212 -3.3940792 -0.20421302 1.2422074 -1.0894997 0.2830518 3.5867653 1.6464739 2.9153488 0.30237317 0.80277425 -3.3263338 -1.78451 -0.12841752 -1.1849042 4.8810573 5.903799 -2.5239806 0.7130915 3.1225889 1.9673718 -4.5624886 2.3549848 4.6328087 -0.68440837 -1.2973615 -0.12835422 8.394656 -0.0043509454 -1.5579461 -0.45844173 -1.0634452 3.6892498 6.1945295 -6.5811105 -1.5326934 2.1873899 -0.06541143 1.279625 0.35023242 -0.6940839 -4.936036 0.6041143 1.8032061 1.8072549 5.9757514 2.6481438 4.103024 -0.9471625 -5.399318 1.14563 -0.20531675 -2.8101408 0.075300604 -2.8000107 7.340667 1.6785588 -2.428347 1.1424689 -0.58933794 3.60394 3.0163143 -0.13543887 -1.1897588 0.6682329 7.020168 5.6237097 -3.0205479 -5.250507 1.4703641 -2.7223887 -5.956962 1.7361723 2.2688568 0.9172202 -2.9590135 0.21464026 2.6709263 1.6105189 4.058177 4.286255 2.760899 -1.9422269 -0.36973372 1.760317 3.3529418 1.5570778 0.18374103 -1.8217633 -3.547925 0.65212876 1.3995221 2.4859765 0.54465187 -1.2712866 1.8360941 0.62265307 3.521919 2.4685097 3.2762332 0.14691655 0.8233528 0.4947783 3.033034 0.65870214 -4.129188 -1.5003093 4.4229727 -1.1517022 -0.93423444 2.9628808 -2.0520008 3.2801585 -5.7811756 0.51225567 -2.134159 3.7453265 -2.9068046 2.735336 1.5199564 2.9578683 -3.0883055 -0.73364955 1.8287287 -1.1071911 1.6989696 -0.78819853 -3.43394 -2.1243048 -0.05519785 0.61129475 -0.10170772 -0.25939956 2.9252949 -2.8191001 -1.9341677 -0.61239624 -2.75954 0.18166016 4.889514 1.9388244 -1.8012953 3.0846398 -1.3569361 -0.563991 2.956839 -1.8683364 0.3253333 0.74675727 0.8873339 -4.7978277 -0.21917418 -1.6657436 -0.9561684 1.3388147 2.9832256 -0.35540488 2.8185084 -3.6372743 0.20147312 0.8921818 -0.12204023 2.546646 4.3796096 2.0934503 -2.1786706 -2.9693258 -1.4791073 -0.6213409 -2.516197 1.2137424 1.9416876 0.05492556 3.294906 -0.98567986 0.2133908 0.93840134 2.4073973 0.37777087 5.035737 -2.2049723 3.4836566 -4.07151 -1.3484942 -4.3204894 -0.6659539 -0.3447494 4.3228917 2.4728954	2-dehydro-3-deoxy-D-glucaric acid is a glucaric acid derivative. It derives from a D-glucaric acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-glucarate(2-).
6096219	3.2721212 1.9428848 3.927965 -5.481355 -1.9989979 -5.158303 -0.5305908 4.636841 -1.0743865 5.272673 4.658053 -2.5847816 -0.49665627 -4.251018 -3.046924 -8.132707 -0.7249337 -0.809391 -3.1195314 3.4986005 -6.841983 -6.0143194 -8.096766 -7.31009 0.08520855 6.218635 2.3833168 4.463028 -1.2881918 -7.65802 -3.7181566 -10.302237 -1.4152548 4.9271917 4.685034 2.3112476 0.49566215 11.779303 -2.377103 8.576758 -7.274178 -6.227489 1.1352384 -0.41455817 -4.199982 4.397886 1.5969989 -1.9909922 -3.844352 1.3889441 7.5035815 -2.3191473 7.748684 5.704712 5.8927317 -0.6656104 2.9878228 -1.8400375 -4.5838695 0.9672274 3.5399547 -1.8006428 -0.82959574 2.8241668 0.7729186 1.5104592 2.3730881 -1.7294549 1.9522123 -0.27314097 2.9287152 0.37019053 -6.8944654 -2.6528106 -5.8593755 -1.5788178 -1.4021139 -2.1914914 1.8380452 4.1624675 -1.4738879 -6.245308 -2.487884 0.79055667 0.20673627 -2.8546066 -1.0912796 8.000719 -2.001512 2.8253675 -3.6175454 5.8595366 -0.3080233 0.5244893 -5.1947 3.298063 0.472791 -0.2884261 1.3163518 -0.754164 5.6496725 -2.4687555 -5.2783113 -2.3189085 -8.121064 -0.37793815 0.040195465 -3.527719 0.40760556 4.3978558 -2.654076 -0.91972476 -5.87847 0.2732214 4.4646454 1.4067154 4.7451935 -1.361063 -0.18753728 3.3752046 9.455165 -3.4745913 -3.1943612 -1.5165179 -0.48580062 -7.308428 6.719495 2.4858634 0.5650628 2.1722019 6.683761 -5.3490214 -4.876315 3.5262632 3.2894204 3.0179696 5.327863 0.22764288 12.335279 -1.0183966 -2.8047414 -1.3708422 -0.31951576 3.2210932 4.393182 -4.94122 1.5874972 6.300604 -0.8445125 2.4505243 1.7312273 0.5653486 -8.149062 -4.5899477 -0.717412 0.054784536 7.873309 1.5294997 5.7383595 1.5225687 -9.589425 1.9570619 -3.769195 -4.993697 3.5210648 -6.6039867 3.8461823 5.7820387 -6.7936497 4.812721 1.6823285 2.5868056 2.5606966 1.7507472 0.61988 -1.980786 5.4417076 5.8426447 -1.1981219 -7.094122 4.8467407 1.1812228 -2.5016336 0.48606163 -0.57184964 -3.8280962 -4.955827 5.6160145 2.8555534 4.7332344 6.0926886 8.626472 -3.7264378 5.9616003 -6.29099 2.9195735 2.8629262 2.8778336 1.1575848 -0.7286436 -8.140891 -3.5927463 4.0243025 8.742139 -2.049029 -3.742835 2.8116708 3.7812 0.5147773 4.4873347 -3.3988433 -0.7803522 1.9847023 -4.3247843 2.9354258 -2.8451993 -6.3941665 -4.756469 2.4417965 1.8327892 1.8974298 0.92666966 -4.5387917 5.9574223 -8.988696 -3.5211163 0.618014 0.5971409 -2.8753617 -0.7730454 0.7131289 1.0665457 -3.7424214 -1.7068322 4.2494125 -0.052289337 8.596661 -4.343795 -2.2904873 4.1377935 7.115828 0.49095216 -2.3063862 -3.4004989 3.7076528 -4.0166664 0.99827164 5.481526 -4.3817744 -0.5680764 9.474522 4.169693 0.39187106 3.548608 -0.33047295 -1.6874003 6.690967 -4.8738613 0.4506562 -4.4222927 6.673498 -3.7634377 1.6841784 -4.4772 0.7730739 3.3167346 -0.75008833 -0.47788563 8.0247755 -1.8598814 -1.1192461 0.6267773 11.245727 8.004984 5.925553 -1.5064362 3.3358786 -1.4809222 -6.269201 -3.3824663 -3.661463 -2.7777257 -4.735566 -5.191542 6.763874 -1.7726932 2.6460445 -0.835798 3.2361608 -2.06912 11.524115 0.6659014 5.4509835 -6.4082727 0.3811551 -7.6535354 -1.5308567 2.9860094 9.729478 2.9925277	EDTA monocalcium salt is an organic calcium salt that is the monocalcium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-).
102477	-2.5563993 5.474303 -1.6669439 -5.121289 2.372873 -8.525378 -7.1263795 4.2668767 -7.049279 2.5677407 5.7747216 -5.6798778 1.9787786 3.5505574 3.3357124 -3.2003126 0.7615116 0.8351443 -8.747912 4.507471 -6.888994 -1.4845681 0.16986221 -6.55408 1.9038235 -0.32200697 -1.1338971 5.4383783 -3.2243936 -6.2570705 -1.9347804 -2.5679426 2.8868876 1.8999863 -1.8725078 4.7736664 3.1592784 2.288127 0.56291634 3.091732 -3.9539824 2.7882447 2.5721881 -3.8955314 -4.5186744 -2.849678 7.602445 -3.1346648 -3.228254 3.430477 7.431786 1.5985265 1.9355518 2.593937 -2.5069404 -2.2243786 -2.0104673 -4.4484572 -5.507441 0.13667965 -1.200817 0.2186121 1.519461 1.5909001 -2.7156844 4.3366923 -0.9123799 -0.027445681 -2.2681038 3.0490577 -0.25113818 4.9243965 -3.3841922 1.6130304 -3.2358923 0.25995594 -3.0295858 4.1752467 3.988878 8.180703 0.67119133 -3.1563206 1.1708384 0.37358323 -1.4544055 -1.7361457 2.6129127 -2.0167055 6.598327 -1.1673827 -1.3837702 -7.1102605 -2.11711 2.5192146 1.169718 1.3720154 -0.61413366 -0.20301005 -9.202644 0.782734 -3.1130612 -1.5457499 -3.75943 -3.2387743 2.808117 -0.64338046 1.0735148 -5.7317133 1.8390106 1.261487 -3.5230672 -6.222701 -5.8724256 -1.7941492 5.80292 -3.6796484 5.633534 2.211158 0.8047954 5.903997 0.2638815 -2.172794 -5.6735773 -0.90622455 9.809122 -6.7400613 3.9345808 8.197122 1.3667321 -0.57680297 7.992684 1.3803589 -7.135192 2.0558343 5.9725285 2.429933 -5.1729836 -7.000108 0.84942627 3.3778028 -1.4019942 -0.54713416 0.9707403 4.7339334 11.857362 -7.234466 -1.3118815 1.6306641 -7.3741484 2.0265594 11.635165 -6.929999 -11.619117 2.5408971 -2.4960866 0.008733668 2.8697429 -0.4223795 0.96974826 -8.610439 -1.4151368 -1.9143766 -4.59182 -4.033219 6.0460696 -4.0615826 11.605094 3.3498085 -2.7165928 -4.3555565 -2.0886185 -2.0252323 5.9475384 -0.89770854 4.5927877 -5.4758673 7.392268 -0.2258386 -9.796588 -3.8565896 10.854052 -0.6785904 -6.1775703 -0.12158327 5.7847276 3.036269 -8.048604 2.4326844 -2.61502 1.016948 9.308511 -2.5359747 -0.26431063 -4.879619 -6.401388 -2.120833 3.3365645 1.5428753 -0.99987435 -2.5976248 -0.16207716 -12.134444 1.8834862 2.1346345 0.6706915 1.2553508 2.4736593 -1.836435 7.6303306 4.0715256 -0.36332697 8.30184 1.3977563 2.5574665 5.249338 2.3350525 -5.234669 3.6431634 -0.09250348 -2.9939435 2.9281356 -7.714526 -7.750551 -3.4700665 -8.827153 2.4854317 5.9352856 -2.260622 -0.8750419 -1.6291916 1.108269 11.047709 0.93385744 -3.7037883 -2.6570928 0.556753 -2.4192855 0.3530636 2.8642159 -1.3560399 1.181872 -4.3201704 -2.943052 -0.49499008 -1.2764088 -3.3476267 2.898398 -1.0832539 -6.3831463 4.038218 2.5877142 8.069833 4.3711834 -1.2945001 -6.3876143 1.2677284 5.9496393 -4.117471 1.5016742 -6.356441 -1.874091 -3.408095 -5.32672 4.0288363 -5.625202 -1.3604281 -1.5979362 2.6476467 2.1916413 4.226265 1.363961 -1.7735838 2.3020713 8.7372 11.53309 -5.7933207 3.0587764 6.926519 -0.015311986 -0.44239736 -8.318731 -8.804358 -5.050143 8.789155 5.283916 -2.5475786 5.8854265 -0.7366979 5.4363804 -1.9851635 4.4964266 0.9294256 6.2741776 -2.9664466 1.6360729 -4.567612 1.9272598 1.046603 0.7613522 4.6028247	L-phenylalanine 2-naphthylamide is an L-phenylalanine derivative that is the amide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-phenylalanine derivative.
119058145	6.583756 10.267744 1.6531918 -7.1203938 -3.3765152 -9.818143 -6.997349 2.3793395 -10.299021 7.6208324 13.601555 -7.7937765 5.0523357 4.9695044 2.6213045 -5.559647 5.7232375 4.3670683 -14.284418 5.84144 -4.3596606 -4.948358 -2.300892 -9.546284 -7.1438694 5.528836 6.6208544 14.067192 -6.142 -7.082057 -2.326604 -6.0272136 -5.09985 5.591864 15.113465 7.9003057 0.6189623 6.255189 0.06282273 5.65135 1.5335933 -7.509145 -0.5160245 0.22326346 -7.920793 3.8245413 -0.98534656 0.6890585 -3.7266314 1.900588 8.478708 6.0024257 5.4050827 6.03053 1.2113203 -3.5669262 -2.1133127 1.6452584 1.3130512 -5.157769 1.2801571 -8.605839 -1.4201432 9.724148 2.2121096 -0.13070437 3.763033 0.6209871 5.3675156 -11.12811 7.3312364 -0.021234423 -7.058144 0.45103386 -2.7173967 2.7243743 -7.3211803 8.031679 2.7862742 5.3732314 -4.4469485 -0.26515478 1.6582017 10.966084 2.3251073 -2.8920648 -4.206668 -0.56395435 9.246704 -5.008594 3.2445538 2.4544165 6.5806437 -2.2344956 -2.6145506 2.2193632 -1.6180853 0.48934802 -1.6281149 2.1775484 4.9701376 -0.27088574 -6.4325747 -3.603175 -5.7968707 6.1158214 -3.713461 1.6031847 4.1661263 6.8907394 -6.7139244 -1.9230503 -12.069043 -5.1693187 -0.6460731 1.6744667 -8.040033 7.2018886 6.185572 9.962343 14.527102 -0.9275974 3.4841712 2.1376054 8.983503 -18.128124 9.885292 12.238409 -5.8165174 7.715578 9.610782 -5.6263647 -4.5993075 2.4018166 8.004556 -6.846557 1.9179864 -0.061548382 12.446646 3.425288 -2.3750257 0.5157214 4.52733 6.283895 9.101164 -14.269993 -3.638816 7.5429773 -4.950746 -1.7757866 -2.1888082 -2.0575 -10.276784 2.5307772 0.41933504 -0.96966314 -1.4401866 9.162699 13.253324 -1.8843749 -10.883251 8.326552 1.0711845 -5.730323 8.6925535 -0.15147391 3.7821803 10.108458 -3.2277958 4.6957436 -2.1952817 10.533965 -2.2132406 3.688997 -2.8840692 3.610167 13.296343 4.3494296 -5.1962595 -6.2303877 3.5034525 2.361928 -9.167877 -1.2246199 6.194415 3.0130153 -6.79891 -2.0263305 4.282012 7.266277 4.760183 11.951966 2.3944812 -3.994091 3.556462 7.490944 8.838183 2.7702105 6.625045 1.2596396 1.908574 2.4434876 2.103836 -0.26012167 4.6133556 -4.130044 1.4885269 -6.5922136 5.5128913 -2.889256 -1.5247885 2.7762196 6.52396 -8.051327 4.530801 -3.9584718 1.3229574 -8.1575 5.0052557 -3.4848142 -2.3896165 8.308092 -4.5275574 4.093823 -14.619228 3.8998866 -8.284459 0.49083734 -3.9996455 6.38593 5.226707 2.7423017 1.0551708 -5.0773625 5.3072257 -3.1277263 7.3222656 -5.5251336 -8.08296 -9.863796 -3.2967505 -1.2865838 1.4193985 -5.585242 1.0173391 6.320058 -4.542961 -0.12572621 -4.680636 9.05629 8.851335 3.6418836 -0.49247992 2.3841 3.0884507 -6.013897 10.077689 0.17401312 -9.022779 -4.7420273 6.4600763 -6.1376715 -2.851338 -3.7793968 2.759676 4.683168 10.460405 -1.9943599 8.942467 -2.678563 -4.4709153 -1.803965 1.0342721 2.434822 0.2722628 11.48899 1.4187809 3.918917 6.006355 -4.939539 -8.329925 7.461596 -4.9326534 3.5884912 8.56508 6.733118 0.65622014 -2.797934 8.068085 5.9942656 6.605466 3.1936274 4.7167745 -2.2886353 0.91731834 -1.310416 -0.33079338 2.6173892 3.7842524 1.787666	(5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate is an icosanoid anion that is the conjugate base of (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of a (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid.
223997	3.6626613 6.561753 -5.139342 -0.07860766 -4.492893 -4.330447 -5.5885077 -1.954069 1.8622879 6.0655875 7.1921325 -5.250722 -0.29230624 13.797409 1.7483846 0.8913591 10.594017 -0.5233339 -8.356202 6.2173204 -5.1756773 -7.9818745 -7.394427 0.8981178 -5.8378325 0.034651287 -2.1194232 12.379226 0.27017426 -4.4441905 -0.2749198 0.8594786 0.5477422 5.2017317 7.7048645 1.682718 -1.2669693 3.062578 -4.5004854 0.16923253 -4.55948 2.217672 10.1368265 -3.0481625 -0.73394954 -4.134185 3.5964775 -3.5979652 -3.3286586 2.965485 5.9232407 -3.578331 3.8484344 0.47064674 0.9491747 6.9159393 0.113110885 2.8761873 -2.040554 0.79135054 4.2364764 -3.0034275 -5.540436 6.0792656 -2.8269825 -1.1276982 2.7251248 6.7707906 1.0929472 -2.8425486 -3.0447698 1.6796098 -2.8615065 -1.8823038 6.279957 -5.4009094 -1.2726932 9.974217 5.452408 5.6795297 -1.8842807 -3.6717682 -0.27829155 6.8600383 1.6395979 -5.6934485 2.6733234 -3.9468687 12.536676 -7.0790696 3.2602692 -1.2691702 -3.8359175 1.8581877 -4.9461017 6.3134117 -1.4334502 0.99341166 -4.311176 -1.613746 -1.5430716 -10.907085 -8.267694 -0.8738278 6.4636126 2.289322 -5.048348 -8.950203 -5.483586 7.255116 -9.175501 0.849734 3.678254 -0.54814214 6.3851986 -3.4519823 -0.867954 -3.1763194 4.4094143 5.5131464 2.151181 2.1024315 -5.0582223 -4.1407337 8.952049 -9.221551 8.746016 3.681119 -2.1747317 9.084978 4.2673025 2.1254468 -7.892819 -0.059520304 8.876029 4.611783 5.984079 4.427643 5.8179 9.089682 -4.220272 0.18942225 -0.9663002 5.5561495 -0.7216189 -1.4441928 -5.990326 3.3360615 -2.3125117 -1.7069185 -2.3302276 -3.0521858 -7.4466543 0.7616017 1.8357197 -2.7875667 5.2929516 1.1482258 2.8448372 -4.202763 -2.8071823 3.274829 -8.154932 -3.1428428 -8.338488 -3.029477 5.785365 0.30907238 -4.194618 -3.4998646 -1.2517991 2.3558893 1.9029074 0.6225853 -1.5874314 -3.919883 -1.4904063 5.1312885 -0.83153117 5.8401046 -1.3447258 5.332326 -8.317228 -1.4288645 4.6187143 -0.751411 -4.2720575 3.622551 1.3885897 1.4183196 7.4184027 4.722587 7.1004567 -5.524741 0.29096043 0.96059996 7.5519643 -0.82336634 -0.40770242 1.3056685 2.366439 -3.140983 4.92434 5.614006 5.1313043 7.5991383 3.321284 -1.9513074 1.6056976 4.742908 0.10450305 0.92838657 -1.4999194 -3.795773 4.21061 1.093533 0.6473593 -4.0706773 -3.2135189 2.2318344 4.768641 -7.0337315 -3.5398037 0.19452178 0.33915186 -7.083353 0.993563 -1.0334129 0.1692768 -0.39732748 -0.042129904 -0.27316883 5.6931725 -3.0273438 1.0617528 3.0864136 2.775508 -0.18234408 0.58458924 -7.4494505 -5.4105906 -3.5905833 -6.386553 2.6390977 -6.044257 -3.2781172 2.5719607 5.3384204 -1.022171 -4.6769247 3.4591348 1.3055259 -2.4292786 0.8101694 -2.1954713 5.4620385 6.3674183 -1.88533 3.1950464 0.44569647 -6.5305805 0.47163334 -5.6314063 2.2941494 -7.62426 -5.60564 1.3065795 -2.1506078 3.191295 -0.55126834 0.06053281 -0.37245426 -3.2543266 9.1955595 6.019705 -1.7449783 -0.6738685 -0.5363842 -2.5883226 -8.10793 -11.040826 -5.2313414 -0.80157393 3.409838 1.0308511 -6.655719 -8.79601 0.18101676 7.890034 2.7380135 -0.35694158 -1.857611 10.763355 2.0312555 -2.2695887 -7.6596584 3.7629502 -3.3730085 -0.88100886 5.230969	Adrenosterone is a 3-oxo Delta(4)-steroid that is androst-4-ene carrying three oxo-substituents at positions 3, 11 and 17. It has a role as an androgen, a human urinary metabolite, a marine metabolite and an EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid, an androstanoid and an 11-oxo steroid. It derives from a hydride of an androstane.
21236	0.42555603 1.6319431 -0.814674 -2.0710168 0.25396284 -2.3424058 -0.47126412 1.9103981 -2.2503338 0.71904 1.964521 -4.5805726 0.31791532 -0.723278 -1.464848 -1.550186 -0.8999146 -0.1202448 -4.12875 1.2951155 -2.6517441 -2.6120172 -0.42629826 -3.259224 -0.73090416 1.3534955 -0.034292236 0.98172295 -1.9019922 -3.0578547 0.21883379 -1.1516464 0.640858 2.7162101 1.8723439 2.1517506 -1.3735166 2.8159745 0.32486284 3.1904309 -1.2228124 -0.85559857 -0.5530615 -0.92441773 -3.5176494 0.79087526 -0.68882483 0.9960378 -0.68115824 2.1301486 1.7353076 0.9594967 0.15125687 1.7641604 1.2268008 -0.5159821 0.92623174 -0.5529503 -0.038774937 -1.4717445 -0.9620056 -3.3490157 2.547174 4.456186 -0.72180825 1.9064208 0.96007407 0.3437183 -0.04544864 0.73092854 0.63885957 0.68920296 -2.6294036 0.32457402 -1.2766306 -0.078190215 -0.6113458 1.500259 0.09035921 1.6770018 -2.6452765 -0.94005895 0.013476446 2.6830256 1.306345 -1.5012252 0.32473746 1.3719602 2.9565806 -0.61518586 0.094456635 0.94150794 0.09967194 0.88105917 -0.07544491 1.05622 0.4348538 -0.5153266 0.06780991 1.0572925 1.6630269 1.3001152 -1.4272562 -0.9187989 -1.6657217 0.4079898 -0.12755409 0.7418353 -0.6858422 1.5347984 -1.2845277 -0.4621207 -2.6447103 -0.578343 0.009846896 -0.5548376 1.0296285 1.9658711 2.1402087 2.5641325 1.5521079 0.7903262 -2.6178515 -0.5987438 0.3489415 -2.2999766 2.9247918 3.439901 -0.44584036 0.24476385 3.922161 -0.17480412 -2.0803175 1.8622191 2.8110864 -0.20959549 -0.06328899 0.91252154 5.210578 -0.31787875 -1.174418 0.4433814 0.080652 1.8181709 4.0731616 -4.2581987 -2.0397522 2.701828 -1.750318 1.2838756 0.69033307 -0.42114854 -2.9379413 1.3154517 -0.4494606 1.0650612 3.051088 2.580652 2.8303666 -0.49320382 -2.8955927 0.3804815 -1.2664696 -2.3099992 1.1631334 -1.9528831 3.9457264 2.2234452 -1.478296 0.8023161 0.45215392 2.9137123 0.49443972 0.5308669 -0.71338165 -0.33529264 5.506356 2.4656413 -3.513561 -4.699537 1.508129 -0.76580894 -2.814329 0.33384946 3.2253835 2.0122166 -1.1243848 -0.51374876 2.0100737 1.8763362 1.7982527 3.5290306 0.5957074 -1.5794997 -0.57838285 0.7490065 0.6378506 1.5184264 1.0298513 -0.70149964 -2.4511502 -0.5574236 0.5797475 1.1016444 0.11605881 -0.9519592 1.2291604 -0.0039357617 1.3850203 1.3775673 -0.30698806 0.30307674 0.60125417 -1.1179472 1.2063303 0.47686815 -2.1946611 -0.6046838 2.579567 -0.6318006 -1.5959035 1.6706642 -2.089014 2.108808 -5.522197 0.4902284 -2.6505716 0.31874332 -2.650185 1.9228243 0.2903935 1.9331621 -2.0392456 -1.8676021 0.7667911 0.6869341 2.479765 -0.31472218 -0.88316876 -0.70360404 -0.06472424 -0.09982075 0.76005 0.31158918 0.5075167 -1.1055727 0.029672392 -0.9420469 -1.8470411 0.85424966 2.3809667 0.732293 -1.0328505 1.3178933 -0.39711732 -0.021872027 2.5172515 -2.2622933 -0.37453175 -0.24696821 0.22087546 -2.0561306 -0.74818593 -0.9323673 1.8661705 0.58926934 2.0831857 -0.5788693 2.5963705 -1.0146439 -1.2318023 -0.95740974 1.2619389 1.3645668 1.717189 0.7403444 -0.81459117 -0.34197015 0.771796 -1.2714627 -2.6057212 -0.81594133 0.078696266 0.45121974 3.1240356 -0.34545803 0.90721923 -0.19592157 1.8571723 0.502097 4.0061007 -0.49190974 2.494426 -1.5247865 -0.33946824 -3.5591815 0.70787024 0.3264376 1.4550388 1.840273	L-norleucine is a non-proteinogenic L-alpha-amino acid comprising hexanoic acid carrying an amino group at C-2. It does not occur naturally. It is a 2-aminohexanoic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-2-aminohexanoate. It is an enantiomer of a D-norleucine. It is a tautomer of a L-2-aminohexanoic acid zwitterion.
6951134	-0.6439558 2.6966698 0.9808313 -3.1541815 -0.7715006 -4.164422 -3.6513596 1.8372716 -3.63112 2.2726903 3.4496555 -2.5614493 1.2727418 1.9418933 1.1484425 -1.8479302 -1.1615831 0.5141901 -3.5571787 1.9867126 -4.758708 -1.6706858 -2.9102843 -3.8815224 -0.89619255 1.0597373 -0.11743528 3.14733 -1.3432757 -3.206194 -1.0403489 -3.6314998 0.40757608 0.21186903 0.5467996 1.5323967 1.9852719 1.6462361 -0.5834679 2.9451742 -3.0655577 -1.1610199 1.4394227 -1.1497421 -2.2525134 -1.6354628 3.3471386 -1.0463399 -1.9837422 2.1119869 4.999757 0.04943707 2.0209312 1.6235412 0.9361168 -1.0332792 0.49230054 -1.5196912 -3.393313 0.6782782 -0.9057593 -0.58545554 0.6107941 1.9355055 -0.18867451 2.7298594 -0.32779247 -1.6114128 0.113404274 1.3533125 -0.49786925 3.1604068 -2.7624888 -0.121821195 -2.0891225 -0.32411882 -1.1346312 0.6059655 0.40867737 3.7300148 -0.22699091 -1.0351106 0.79018044 0.42279676 -1.0688261 -2.2785375 2.1294727 -0.34412962 2.7394278 1.9147778 -0.5192566 -2.7843537 -0.73583454 -0.022169098 -0.4712283 1.8550019 -0.6811165 0.55028296 -4.1865387 -0.76770186 0.68611306 -0.89343625 -2.8883243 -2.7521038 0.34645748 -0.2882917 0.49900067 -2.1170318 0.8669354 0.7069123 -0.34404016 -4.3598723 -3.2298298 -0.35820735 3.6118884 -1.6181386 3.508353 0.35335633 1.4153693 1.8234181 1.5484254 -0.66666204 -2.6933897 0.39595217 3.3146732 -4.1501584 2.7415113 4.406516 1.5508604 -0.73901135 4.8759727 0.32814196 -4.1278605 1.5348794 2.414 1.5845218 -1.0011282 -2.9398885 2.5724502 -0.4403847 -1.630244 0.3168363 0.70577615 3.3289096 5.2965255 -4.9604673 1.1607342 0.3929521 -2.9234378 1.9630293 3.2900698 -2.7568207 -7.3676643 0.11140015 0.15227322 -0.33287787 3.1614637 0.22750485 1.0907462 -2.3024635 -2.0028646 0.92893034 -1.3085777 -4.0669537 2.2337258 -2.6520035 5.095972 2.0058413 -1.8451738 -0.94359577 -0.9295078 0.84179884 1.9426683 0.14433613 1.3361992 -3.308443 3.4251764 1.4665201 -4.733628 -5.426828 5.693151 0.047642607 -2.6356628 -0.11685838 2.6225257 -0.36361617 -4.1706057 2.4032438 0.21479633 1.6864957 4.5365787 2.0206292 -0.8927231 -1.9708029 -3.4307537 -0.68268377 1.152312 0.86108834 0.118148685 -1.0228361 -1.1826096 -4.461228 2.1276634 2.7413573 -0.7740267 -0.7357925 1.3514957 0.3175922 3.8716364 2.8180609 -0.75338715 2.5083559 0.6735242 0.46719086 2.1674004 0.75884634 -3.7621496 1.4010625 0.83913445 -1.3805707 1.8845553 -3.9806485 -3.2160237 -0.45045757 -5.7063785 0.04246404 2.987677 -0.7449683 -1.5430288 0.3648815 -0.21017323 4.444672 0.07723675 -1.153857 1.4772878 -0.92926973 -0.015400037 -0.714702 1.2158681 1.3249282 1.0487843 -1.1880051 -0.75402343 -0.8416039 1.0101525 -2.5756521 0.046092246 0.7004968 -3.5798726 1.4464495 1.3112016 4.5683703 1.90104 1.2906194 -2.7086594 -0.49941713 2.7617188 -3.6147635 1.0074329 -1.9516718 0.29972517 -0.85256034 -2.3281314 -0.4145398 -2.6209638 0.18778056 -0.7912344 0.72547984 2.533448 1.7918952 0.8532085 -1.2096205 1.392129 5.103458 6.52503 -3.9579082 3.0419006 2.5671842 -2.2110012 -0.8913848 -3.382301 -4.416172 -4.769093 3.2122219 4.6254916 -1.3010969 2.2663736 0.037689865 2.6084092 -0.363911 4.849965 1.6622167 3.276531 -3.880955 -0.57648784 -2.8410478 -0.89799315 0.5039621 1.8832577 1.5982252	N-methyl-L-phenylalanine zwitterion is zwitterionic form of N-methyl-L-phenylalanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N-methyl-L-phenylalanine.
4598884	-4.4532614 7.399625 -5.900711 -3.3702335 0.38674045 -13.396239 -9.918554 8.2596245 -3.2959325 2.5993204 8.527979 -12.580097 0.06822382 15.114898 8.705577 -2.883202 8.0988655 2.365066 -17.09846 7.2457466 -8.583336 -7.6050067 2.0379617 -11.504197 4.7858357 -1.0694361 -2.6932058 11.965701 -6.065109 -7.4290943 -3.3678262 -3.5562127 8.297301 6.5723343 -1.0635555 9.132444 2.968201 4.497697 1.4112132 1.6022924 -2.9538205 5.3435698 1.6431072 -10.557396 0.7693945 -2.0091286 14.192423 -5.2027006 -0.6538588 7.151081 9.874013 0.68792796 5.0952196 8.587667 -3.3136928 -1.1956117 -10.038921 -10.189189 -5.6210413 -0.922804 -3.4549057 -0.9361938 -3.080737 0.67619205 -5.0450807 3.258318 0.91849375 3.3796408 -2.403459 5.885783 4.298193 0.54123485 -0.9597759 0.35612065 -4.8110313 -4.881497 -8.889272 13.219389 13.801448 14.199943 2.868365 -8.849833 2.1973038 -0.7149643 -1.3705506 -0.96802866 -1.1740445 -2.2738678 11.297702 -4.160073 -2.3185284 -11.595544 -2.3381827 1.6242687 2.683341 1.4862697 1.9317442 -1.5447668 -12.342923 0.36925954 -6.115876 -8.624687 -10.572937 -4.008763 7.8973103 0.35749114 0.44153583 -7.3518305 3.8328192 -0.58128273 -5.418753 -4.912739 -6.777089 -2.4099076 13.29589 -6.769013 5.703181 0.33421057 4.630213 12.992121 4.511916 -1.9521006 -10.463261 -4.2069545 14.261015 -8.313412 7.550051 11.97508 -3.021626 2.5353138 7.983865 4.297013 -14.131766 1.49178 14.817566 7.59997 -5.8889427 -10.06934 3.5837004 12.7868 -4.7129154 -3.4063988 -2.7146504 8.774093 16.977169 -9.808617 -2.8494766 2.167035 -11.458151 1.8245748 15.774461 -8.041515 -21.763958 3.9631915 -2.921499 1.1144416 9.151815 0.14116915 -0.45179814 -13.303177 -1.550245 -1.4099464 -4.707504 -5.918429 12.349505 -7.349124 16.080757 6.035021 -7.0070057 -7.7717023 -0.65608263 -0.6263528 11.506716 -3.2153764 4.7098684 -3.5191383 8.158556 -0.20703644 -7.0247436 2.5813034 13.135094 -4.126002 -11.681277 -3.1531937 5.336359 -0.119451374 -12.601706 5.251496 -1.8873174 0.43024856 13.004329 -5.0817966 -0.2032127 -0.5610032 -11.699726 -4.1813455 7.523519 -1.1407632 -4.625536 -4.863921 0.01199358 -16.057568 1.6109002 5.250336 -1.3405455 3.522962 2.4359655 -4.9895506 12.559027 4.4596596 -3.0246203 13.398403 2.125296 1.8208702 10.407909 2.7684758 -4.4138117 5.4465847 -1.1412733 -5.9791927 2.5196834 -13.244312 -13.401253 -6.2554235 -11.657222 0.35150522 11.145044 -2.9506803 3.488669 -7.665451 5.955954 17.538898 4.1160126 -4.302534 -6.6078978 -0.7990521 -2.864149 1.9508951 2.345239 -3.1776896 1.8896855 -10.743751 -8.491507 1.4910678 -0.31819344 -6.2588153 8.309386 2.0329587 -9.212393 3.0236251 6.838231 9.6537895 7.735323 -1.4070808 -9.098477 -0.91623247 7.570021 -7.073137 3.3355753 -14.307838 -0.36678547 -6.841572 -9.962739 8.993464 -13.429069 -0.8223732 -2.3777266 0.27637106 1.8131423 7.1397533 6.398424 -3.141706 1.2112011 18.375902 19.11773 -5.5938587 5.917674 9.566271 0.66391927 -1.3201705 -14.349917 -12.98944 -5.6610484 12.460596 6.6803737 -8.132217 6.9045067 -1.0314065 9.864808 0.58196974 3.7581444 0.86254394 12.4190445 -5.7986436 3.0837142 -7.084956 4.1541038 -1.7485449 3.9954894 8.24704	5-carboxynaphthofluorescein is a carboxynaphthofluorescein compound having a carboxy substituent at the 5-position. It has a role as a fluorochrome. It derives from a fluorescein.
1050	-0.2872155 3.7990968 -1.1606691 -2.155915 -0.9012503 -1.3539177 -3.4076204 2.5279832 -0.23420134 1.7708362 3.9913695 -3.9193792 1.3923736 8.22632 2.2801678 -1.810041 4.204551 0.06780297 -7.6525364 2.188726 -2.3175943 -2.9994838 -1.3691884 -2.664088 -2.3037858 -0.44572595 1.0972915 5.916481 -2.2095141 -1.3473793 0.7062434 -0.34765488 2.4089983 2.2180579 3.2868001 4.036414 1.9358722 2.0097313 -0.110179454 -0.03963603 -0.9908027 -1.234743 -0.08839902 -2.9190812 -1.2313699 0.5853056 4.261296 -1.8849932 1.0971458 2.2598386 2.4714332 -1.3633718 2.398272 2.2162375 0.20087737 0.6078023 -2.217841 -2.1247008 -2.563981 -1.419763 -1.2114422 -1.5138313 0.42345902 1.6379101 -1.4505662 0.68386984 -0.22890978 1.9460509 -0.024463847 -0.14980859 1.1065102 0.45999667 -1.7634681 -1.3224478 -1.3817123 -0.017171651 -3.3287888 4.3408284 4.156681 4.142114 -0.46174163 -2.199848 1.1835227 0.4242294 -0.7471452 0.18138114 0.739727 -0.9852426 4.270192 -2.3435848 -2.5578682 -0.84750396 1.1179098 -0.8440687 0.11034499 1.2685909 1.1989509 1.6610322 -2.5284727 0.040695395 0.8988013 -3.6471376 -4.2593074 -1.8145533 0.909248 -0.30151665 0.7678943 -0.38013512 1.874046 -1.1542792 -2.3323336 -0.17007594 -1.738108 -2.9800177 2.330343 -2.308583 1.0365043 0.8607242 1.6141346 4.3254743 2.744342 0.37210998 -3.4540336 -0.9466293 2.762228 -3.8887904 4.5271854 0.9291223 -0.6565117 1.3416904 2.5274043 1.1173995 -4.7079206 0.6084943 5.2577147 2.0582852 0.7052606 -2.3152246 5.2991357 5.311125 -1.798173 -0.510966 -1.2807975 3.3066797 3.832641 -5.2782764 -1.5792644 2.2474616 -4.8515563 0.1446056 3.7093558 -0.8087688 -8.395915 0.34710908 -0.9261259 0.14927359 3.7332008 2.0556042 2.0828552 -3.3051527 -2.5443895 2.4559593 -2.0599046 -2.2143478 3.0736115 -2.4291472 4.4320006 2.08458 0.023941755 -1.0044389 -0.6495861 0.87915516 3.744999 -2.273142 -0.40392363 -0.7818231 1.939948 1.0500139 -0.16589372 -0.07307555 1.9453771 -1.6146761 -2.4654708 -2.0319827 2.479966 -2.7635412 -2.2075598 1.4334373 -0.019998714 -0.023822129 4.231064 1.8181031 0.117556214 -0.03603354 -1.590566 -0.12844491 -1.0951009 -3.0260775 0.053597875 -0.4257913 1.2423412 -3.2677996 1.6533394 2.1266017 -0.59535027 2.041175 0.3818956 -0.77895415 4.9521146 2.544854 0.2310657 3.8339682 1.6607257 0.8145829 0.6610122 -0.8054471 0.77848387 2.6050656 0.6785331 -1.6296526 -0.29748732 -2.7883127 -3.4221444 1.2913243 -2.7001388 -0.7603856 3.3552055 -2.3323784 0.64806885 -3.209625 -0.22618714 2.6989648 0.6816079 -1.647164 0.1726493 -0.15453875 -0.8021755 -0.8027622 1.1022166 -0.0061128736 -0.407257 -3.3995564 -1.5208057 -0.9652913 2.6604986 0.5006853 0.86492574 1.6394651 -0.3739919 1.3395991 0.42018795 2.1309276 2.3811734 -0.22339737 -1.3225347 -2.1856623 2.0792105 -3.8437781 0.59880614 -2.3097408 -0.73778725 -3.5644472 -2.333155 0.91695666 -3.1856012 0.73479795 0.9647571 0.9343244 0.060537845 1.9674292 1.056995 0.58344823 0.9557891 3.3224597 3.822457 -1.5077477 2.6755612 2.2847676 1.0692937 -0.39478835 -4.2425385 -1.5064338 -3.3371093 2.6860573 3.355006 -3.582404 0.9412672 0.28857887 2.145608 0.30995476 0.92165005 0.813062 3.579331 -0.657372 0.27147254 -2.1227622 0.42822555 1.270675 0.54700583 1.0823188	Pyridoxal is a pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a vitamin B6, a pyridinecarbaldehyde, a member of methylpyridines, a monohydroxypyridine and a hydroxymethylpyridine. It is a conjugate base of a pyridoxal(1+).
66685656	-2.7841694 8.78757 -0.83790123 -3.9339325 1.0814844 -9.959974 -11.83868 2.2132788 -2.442204 3.4255292 8.10621 -7.667352 3.2906566 9.062129 5.168691 -2.6761296 4.191575 1.3050454 -15.896668 7.8692026 -3.3644469 0.60337317 -0.82142186 -10.217597 -3.639222 -2.4545884 -1.6959009 11.336114 -2.4949598 -6.5852137 0.75538826 0.085851304 3.779243 4.951905 2.4038858 4.7630095 4.9155226 5.328341 3.2979908 -2.0971532 -3.8336918 4.6027074 -1.8277123 -7.344092 -3.5361059 -7.3106217 8.018828 -5.6977396 -0.9298245 2.806184 11.971795 0.72996783 4.0379786 5.6935816 -1.6855274 -2.261136 -3.1050029 -5.980685 -6.5742526 -2.9328535 -3.0655248 -1.8352635 -1.9110138 5.535789 -1.6921597 2.731769 -0.012845911 -1.07494 0.3726249 6.3561263 0.5523764 4.716351 -6.246497 2.0175505 -6.9157963 1.6173357 -8.871654 7.920006 7.8166223 10.4124365 2.078652 -4.2724156 1.6498039 3.8994477 -3.1490703 -3.1486568 0.6309265 -3.770806 10.571717 -2.2391 -4.4531765 -10.983957 1.1324054 2.45684 2.420095 0.70753676 3.7468963 -2.5458813 -6.3171873 0.8543066 0.8876217 -3.6799016 -6.2948427 -3.590204 1.24717 2.3720598 2.710094 -6.5230474 1.4109453 5.1545873 -1.7874507 -4.521136 -7.953982 -4.9183326 7.0640664 -3.1743832 3.8480017 5.576155 2.98523 5.8841624 5.0556273 -5.1506233 -5.8610234 -1.7263851 11.468012 -9.008089 11.298337 6.164565 -1.0936251 2.5866518 6.0513554 -0.76508397 -10.867468 5.3595862 9.763412 4.7575474 -4.294908 -7.856757 3.7948487 7.806194 -2.2183762 -0.39348653 0.1897505 5.1041055 12.622883 -12.236667 -3.7512755 3.393658 -9.453465 2.6997216 9.931898 -5.9858203 -14.398718 3.7974117 0.09267425 1.9810364 4.3219995 2.0811102 3.5323193 -8.477069 -3.0637298 -0.93663704 -4.8461556 -1.4866698 6.646151 -6.1108875 14.731892 7.157594 -3.3828688 -4.960631 -0.79443634 -2.2090044 10.703744 -4.4908724 6.217192 -5.4334965 6.5506163 -2.0871422 -7.488594 -1.0892842 8.338653 -0.98962104 -3.8455925 -3.7275014 7.0340476 0.43118528 -10.656464 3.6140294 -1.7497468 -0.49713153 10.709011 -3.6709838 -1.324398 -5.0660152 -5.782986 -3.2391055 2.3115351 -1.9037348 1.6943058 -1.8857439 2.3171449 -7.8525147 3.4382787 4.2285748 0.90086 0.7693993 -0.12349506 -2.9110696 9.471984 4.645255 -3.3109775 10.337993 4.024007 4.3201346 8.504717 4.676452 -3.7575734 7.524102 2.8710613 -2.0096653 5.5341163 -11.292092 -9.470904 -2.8434012 -9.988486 2.018489 8.708027 -3.1417272 2.538441 -3.1023645 1.2652841 14.985087 -0.09093365 -4.8081717 -2.7133856 2.1333268 -2.865722 0.018526793 -0.95076966 -0.5583236 2.0024357 -6.133154 -2.2894642 -0.744786 -0.24874468 -3.1410263 3.6719227 -1.7019582 -6.827663 2.939255 0.7976844 7.038314 10.162838 -2.5140967 -7.1879644 0.88545704 3.4593835 -8.991622 3.130295 -7.249762 -5.062306 -4.4925666 -6.1930513 1.5245097 -6.160557 -2.166541 -2.1517138 4.069268 0.39400807 3.5767186 3.870145 -2.7497597 4.463205 12.736897 15.61821 -6.9950995 3.8590403 7.424975 0.25061637 -0.75409627 -10.505144 -8.906243 -10.08481 6.820765 4.0394745 -2.418142 6.9027576 -3.9198368 3.7894511 -3.423039 5.2189627 3.7962868 7.98871 -4.391303 3.2127972 -5.8568435 -0.23517635 3.6001015 2.077403 7.4082894	Azoxystrobin acid is an aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 1-carboxy-2-methoxyethenyl substituent, also at C-2. It is a metabolite of the fungicidal agrochemical azoxystrobin. It has a role as a marine xenobiotic metabolite. It is an aromatic ether, an aryloxypyrimidine, an enol ether and a nitrile.
91820460	3.11372 5.383248 1.5679603 -4.886925 -1.7848449 -3.902083 -4.508268 1.162455 -7.6827765 5.6937747 9.3191395 -4.652983 3.1922903 0.5578373 0.5439912 -3.7497969 3.0592365 4.4866924 -7.851037 1.4671786 -1.721319 -1.4701117 0.18621804 -7.1583333 -3.6291504 4.781525 1.6775916 8.309774 -3.269219 -5.159028 -0.6860112 -5.563941 -2.5288367 3.8656857 9.6093855 5.0946193 -0.5517459 7.8566027 -0.23858294 5.778832 0.6566233 -7.377926 -0.93382466 -1.1373383 -6.605775 2.4679384 -0.40303513 1.2287196 -2.464816 3.1759646 6.9976006 3.9853518 6.0356255 5.322553 2.450985 -4.097987 -0.57223713 -0.23852754 -0.16279815 -2.9256256 0.47230375 -6.993424 -1.0925348 8.7568445 2.9349937 0.67698765 1.6887281 -0.54627526 4.031011 -7.297912 3.231657 -1.2758347 -3.3526056 0.5764062 -1.5218017 1.9256303 -1.9744046 5.379112 2.7118704 1.2788668 -2.7269857 -0.3276285 1.3958614 7.457982 1.8561821 -0.15293898 -1.3365523 0.5089185 7.029904 -6.015593 1.5177602 3.6215615 5.7968736 -1.9961675 -2.2103355 -0.40167454 -0.20210132 1.0082617 1.6313632 3.1713474 3.482767 0.62848496 -4.167925 -0.7966298 -6.9275928 4.4838405 -0.11229679 -0.03677118 3.6679168 5.699875 -3.7154558 1.5077288 -8.628374 -3.5407076 -0.43177378 1.7482109 -4.409268 4.85395 4.9322596 6.6043434 10.973235 -0.24908775 1.779547 0.3298403 6.418843 -13.762652 6.7823873 10.060371 -2.8278885 7.5047817 7.8479786 -6.5315976 -3.5824015 1.8152395 5.8109517 -2.583153 3.627579 -0.046661865 9.574358 2.7505717 -2.4326146 0.20110829 2.0978796 4.1608253 6.849638 -11.384939 -2.6490016 7.505854 -5.644032 -0.6528996 -0.7823001 -1.3887565 -8.165943 1.2743596 -2.1102364 1.0709648 0.94167185 6.4569488 10.625686 -2.1693504 -8.8403 4.668113 -1.5189111 -4.4928846 7.2434773 -0.10164099 1.359196 7.987212 -3.2052042 4.749938 0.51867425 5.3689356 -0.36683545 3.0704684 0.0042806715 1.1529655 8.722771 2.5091214 -4.7736707 -4.815221 1.2715335 2.5040052 -3.1544795 0.33203503 5.614849 1.2621517 -3.5751193 -0.36363196 3.2033577 6.085266 1.8580006 8.825097 0.08088104 -0.91058934 0.6625216 4.0206184 4.528945 3.6860857 4.3298306 1.6579933 -1.4607778 1.1725538 2.100546 1.1054882 2.069024 -4.567266 0.9969518 -3.0618598 2.2120025 -1.3319793 -3.5673373 1.7602421 5.5397863 -7.2994404 3.533785 -3.227425 -0.52326983 -5.8484154 4.4108105 -2.7062824 -2.6716537 6.907968 -5.104874 3.2591808 -12.908672 3.3104239 -5.1282864 -1.3849578 -4.636408 3.692785 3.1897862 1.1558775 -1.55726 -4.4756665 2.6878347 0.64092934 8.365133 -2.5686316 -5.256025 -3.6013422 -1.2600477 -1.2383598 1.2631686 -2.0178158 0.22352181 3.0487235 -0.8575383 0.9441004 -3.3796272 8.795196 7.1754203 1.19685 -1.4847693 1.6744378 3.1936622 -3.8158898 7.638861 -2.2036467 -6.764865 -5.2612243 3.9251428 -3.9684594 -2.9151132 -3.2142859 1.7039068 1.7864034 4.113415 -3.562037 6.9312935 -2.1028905 -4.546769 -1.5959238 1.6164342 2.9278564 -1.6702958 9.185723 0.13982807 1.1664107 5.2239656 -4.0216618 -5.5848565 4.3825464 -2.6967158 0.60595393 5.9829793 5.838247 1.3779181 -3.6752687 5.1270804 5.494648 5.2536764 2.0065076 3.905167 -1.0281311 2.9916785 -1.6323378 2.0330677 0.9801403 1.5937608 1.761645	(7Z,10Z,13Z)-hexadecatrienoate is a hexadecatrienoate that is the conjugate base of (7Z,10Z,13Z)-hexadecatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an all-cis-7,10,13-hexadecatrienoic acid.
6921840	-2.0945644 1.9032439 0.11421363 -2.5391898 0.7163078 -4.0662117 -2.8513842 1.5002598 -1.7880087 1.3413991 5.0250998 -4.3391333 0.83974546 3.5697641 3.1240778 0.74611837 0.3012986 0.28169292 -5.918992 1.9911532 -3.5056016 -3.6626744 -0.57907295 -3.7488477 0.7535324 0.9278027 0.2557186 4.1105175 -1.5894058 -1.5498936 0.09523252 -2.8374271 0.8548801 2.1334562 1.0393983 2.57348 0.008184064 1.9009542 -0.35564676 -0.3148822 -2.1675491 -1.6963692 -0.17388819 -2.4031816 -0.30330804 -0.4067209 4.3768134 -0.72486544 0.052397758 5.641492 3.978173 0.6203169 1.9651098 0.85277987 -0.68146867 0.28376877 -2.0790856 -0.5375498 -1.0550961 -0.53062266 -1.7880813 -2.0234246 0.64871955 1.4810838 -0.06658158 -0.766003 0.5728488 -0.43390352 -1.1656299 2.17038 1.7438881 1.4631345 -0.3518853 0.8177842 -2.048152 -1.3790592 -2.945992 4.1650667 3.3526814 4.3184295 -0.019173108 -2.0859575 0.5725996 -0.18328236 0.35528955 -2.336383 1.9466196 -0.21543074 5.4930143 0.0045514256 -0.46960983 -3.395273 -0.3107868 0.503712 0.2341475 1.7631985 0.09234762 0.56310546 -3.7256908 -0.06037698 1.3866036 -2.3201876 -4.470603 -2.4263163 2.8949628 0.018202813 -1.240892 -0.86203563 1.1687751 -1.0195065 -2.6305978 -3.279327 -1.8684329 0.5702402 4.634668 -2.0508766 0.7762929 -0.9859221 0.83778554 2.742078 1.996208 0.5136166 -4.591631 -1.2832972 3.2776268 -3.5530198 2.2114708 3.6546519 -2.0067973 0.2996341 1.8749669 0.90982914 -3.9904306 -0.8546312 3.639381 1.9688493 -1.6670626 -2.2561357 3.5736995 1.4382148 -2.6743968 -0.7546709 0.17289644 2.9581547 5.562313 -4.2868867 0.12028376 1.0840701 -3.700526 1.4946985 3.93688 -1.0176113 -7.9527154 1.3462033 -0.72564584 1.9268198 4.090624 1.6495775 -0.23291695 -3.1579957 -0.97753364 0.21501797 -0.5060494 -2.726184 3.7158818 -1.3070338 5.6448746 1.8019257 -1.1464231 -1.1124623 -0.7431508 1.5443752 2.6121948 -1.6829976 0.6794516 -0.87926716 3.341655 0.57487947 -2.9530406 -0.8552856 2.4709518 -1.2403833 -4.527526 -1.1125618 2.1355188 -0.73291594 -2.6439579 1.1106125 0.74388564 2.0152965 2.944461 2.0045793 -0.55410236 -0.42046168 -4.336172 0.8961161 2.1053903 -0.058335498 0.16514438 -0.39874798 -0.28455997 -3.641706 2.4921937 1.8274207 0.10766871 -1.3437829 -0.63941896 -0.8794566 2.7018645 1.4289502 0.086917266 2.3960726 -0.25490764 -0.5877307 0.3308342 0.36328214 -2.1163223 2.5084934 0.8173659 -2.544862 1.6777633 -2.571269 -1.7520355 0.11415444 -4.973118 -1.0038408 1.919825 -0.48884782 -0.9779059 -0.45425507 1.6992977 4.4875603 0.75923693 -1.0481204 -0.47401178 -0.84875786 -0.12378316 0.80829144 -0.10414064 -0.8491028 0.7725468 -1.4987392 -1.0371478 -0.87703204 2.2572732 -1.1732817 -1.39793 0.020563632 -2.407483 2.3472278 1.5923951 3.8839538 1.2220268 1.9306414 -1.6367003 -0.83123124 1.1281949 -4.5736794 0.88976234 -1.0810212 0.62268627 -1.9487727 -1.6690364 0.5341566 -2.3017597 0.54051334 1.2990589 0.68091255 2.6734211 2.0699472 1.3712182 -0.989828 -1.6345022 3.8842158 5.699786 -1.4128817 2.155461 1.5467448 0.82752526 -0.28444374 -3.7302053 -3.729571 -3.1395204 2.6992023 5.001816 -2.784728 0.43343064 0.6990591 4.226347 0.84461784 1.2484833 0.5029679 3.4265163 -2.3981934 0.21047223 -3.982911 0.8818408 -1.357192 2.095715 1.2566503	(R)-noradrenaline(1+) is an organic cation that is the conjugate acid of (R)-noradrenaline, obtained by protonation of the priamry amino group; major species at pH 7.3. It has a role as a human metabolite. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R)-noradrenaline.
16061343	6.8886127 5.1483445 -3.1666102 -4.624073 -6.374732 -5.9266787 -4.6035533 -1.651292 -0.3004336 7.7257905 7.2687445 -10.431242 -1.3720071 11.571403 -0.1168729 0.07880718 8.481238 -3.3692045 -8.707709 6.313015 -10.863108 -7.7245893 -9.461984 -2.965697 -11.02341 3.1464968 1.4083549 18.901134 -1.3474324 -6.0510316 2.6952267 1.5823735 -3.4069505 8.222438 13.72355 0.5061171 -2.7660222 3.4739618 -7.254092 1.6822772 -4.2229652 0.06670269 9.48095 -2.0809474 -3.7708747 -4.230866 4.5347238 -1.6289394 -1.5833378 6.7918596 6.3249664 -3.1426127 4.1233473 -0.39491123 2.1387913 6.6429935 3.367094 6.0925326 -1.553728 -1.2736192 3.9402893 -9.7683 -1.0978166 12.983299 -3.5990524 -1.7181389 4.6798844 6.233168 3.0244787 -4.8862877 -6.5580664 4.835457 -6.8188 -2.556792 4.550404 -6.0894184 -3.344752 10.874133 5.082937 6.368397 -4.2162757 -0.026582807 -1.827711 10.18594 3.7666457 -9.176835 5.1863427 -4.5833344 16.575033 -6.9655695 4.083267 -3.1490798 -3.8923 1.5824957 -4.216832 8.520256 -3.3495958 3.0389807 -4.7795763 -0.031097516 0.98717767 -9.29471 -8.824139 0.9559653 5.454447 4.2961264 -10.088225 -6.931338 -7.7021556 10.073245 -9.53944 -0.12712166 2.5906806 0.19402884 6.113219 -6.0778327 -0.036931753 0.8752855 6.3911195 9.902179 3.9802706 4.792738 -4.05516 -1.5905137 7.1201243 -12.441732 12.315151 6.8230896 -5.065567 7.579964 7.9905467 -0.24729067 -10.9479685 1.1307042 7.294858 1.101329 5.7790666 6.4797564 10.323827 5.479445 -8.306459 0.37378934 -0.050675124 6.581684 -1.0524313 -6.482731 -6.3528814 5.169383 -4.506572 -0.5039473 -6.2154512 -3.6364543 -8.585705 4.414568 5.491871 -5.0867324 4.2302976 4.4729395 6.1948385 -3.777844 -6.7694807 2.441664 -7.0187845 -7.354513 -12.422204 -2.8952487 8.057554 2.6371753 -3.936222 -2.667932 -3.696915 6.129634 0.08925466 2.7562873 -4.9103985 -5.4354515 0.053293355 10.850861 -5.987039 -2.1090186 -0.5527227 7.2306356 -6.1731005 1.0948479 7.378454 1.5249252 -1.0568829 1.5623575 4.434507 7.006657 7.3427534 9.0379095 5.2151694 -9.466155 3.0954077 0.93154037 6.651653 1.9830859 3.3085923 3.7544422 4.3775816 2.5049126 7.2023563 8.440839 4.8866386 5.6177998 3.8875766 -0.45617062 2.3365932 5.2571173 0.56401014 -4.1611996 -5.9770694 -5.429622 0.9139018 4.13871 1.2442598 -4.1821375 -1.3505619 1.1544863 4.6252084 -7.267844 -4.8128242 0.13518928 -2.0721846 -6.4384036 -4.3413043 0.99850357 -3.2355988 8.280647 0.14589971 -0.44763395 3.4159257 -2.0712867 5.330715 3.0962644 4.4953375 0.9792235 0.532663 -7.9834723 -7.5816813 -1.0538371 -2.6024153 1.6341474 -5.574091 0.23035263 -1.8168147 4.670027 -3.611718 -5.769173 4.2340097 0.9824798 -1.1242422 4.6009226 -1.4320632 7.311694 6.5471873 -2.8583343 0.7014403 3.876679 -6.0015173 2.383544 -6.03776 1.9116626 -4.884758 -1.632424 2.172511 -2.7192295 6.447534 -1.3106177 -1.9396741 -4.7254567 -5.121533 6.1241198 9.962121 -2.7608802 0.014858127 -1.4728246 -2.4597127 -9.229533 -11.628302 -3.1639073 -0.45672882 3.072791 2.8143961 -7.2614975 -13.451142 -1.742392 11.226315 4.1254563 3.9603453 -0.3816491 13.076 -3.9664395 -5.8219004 -13.875661 -0.104979694 -3.4539886 0.19470403 5.172996	5alpha-campestan-3-one is a brassinosteroid that is 5alpha-campestane bearing an oxo substituent at position 3. It has a role as a plant metabolite. It is a brassinosteroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-campestane.
122235237	3.9405093 8.9042015 4.523309 -11.493898 4.057158 -16.636309 -3.4749365 9.669161 -4.1526623 6.706478 7.7769594 -18.711447 -1.868151 -2.6045058 -2.3167467 -6.749104 -2.653883 5.6388426 -24.156021 2.4285736 -12.106458 -12.055541 -3.60263 -24.423834 -7.5986853 14.969442 1.6746591 15.2370615 -8.990133 -11.048779 3.1007283 -8.505936 -0.47463065 13.026968 17.238892 8.738995 -11.915511 26.706127 -3.6995633 12.721364 -9.6539755 -13.901224 -1.7604369 -2.6941955 -17.312677 -0.63401675 -5.567083 8.199095 -1.5088017 19.501745 14.200197 5.265745 12.091779 9.306891 14.160113 -12.191988 2.4047334 1.2389307 0.13670915 -4.8586283 -2.519317 -22.035578 2.480729 23.985752 8.964116 1.3400263 -0.20407766 -0.14363319 3.450873 -6.306356 -0.51623726 -2.4824147 -10.494716 12.618151 -2.9632857 -1.3399978 -6.954168 14.376272 0.8956724 2.9091446 -15.392492 -5.798811 -0.54052144 13.045124 5.279682 -2.4670208 11.167874 6.476128 23.418377 -10.354406 4.5498533 9.809625 8.428072 -1.0869826 1.8861732 -2.3894074 5.709138 0.8112288 8.767098 11.931507 12.30864 8.9096775 -13.588419 -1.2956872 -9.948738 10.089083 2.6759593 5.7014556 5.8703594 16.753393 -9.914314 11.837968 -11.089494 -3.3388948 8.554561 -6.3065605 -3.9028335 8.533662 15.561806 18.531202 22.32109 8.4661875 -18.01124 -3.1622791 6.7914443 -29.641068 17.008625 20.91066 -2.255149 11.869306 19.494812 -9.270229 -10.652138 12.77714 19.73872 -2.7473497 10.332936 4.603788 26.958536 1.8938664 -14.722208 2.5225348 2.7021587 9.263864 26.454992 -26.09827 -11.713126 22.408129 -16.522196 3.5713823 8.895533 1.0357878 -14.866982 6.965984 -9.018345 8.780205 17.20347 20.408216 30.257225 -1.8368453 -21.972458 4.5085945 -12.785896 -13.298923 13.710774 1.404079 21.54599 18.003593 -10.973264 12.091 9.404659 20.235369 0.03671282 1.2219851 -5.850194 -0.40574002 27.075296 13.866398 -22.940666 -23.252182 -2.1839938 3.3323493 -12.304588 2.5205696 12.928758 6.0285125 -1.2809476 -2.5443428 10.917137 15.127931 6.2992835 23.176188 -5.1677046 1.1678361 -0.1577315 5.426607 1.3227608 12.59284 8.993552 3.2265441 -11.003563 -1.9546697 7.495805 10.176397 5.6266794 -14.216733 0.4832997 0.9055895 0.7062314 4.584046 -4.8254123 -3.1901896 6.073066 -15.669827 -2.633544 2.7312098 -13.695616 -2.3782024 16.733337 -9.743909 -6.997586 7.6932707 -8.349721 11.163818 -32.33766 -0.82163817 -12.938394 0.9466066 -9.677458 14.767126 0.7407012 4.3201327 -8.497652 -5.761737 0.3727707 0.933639 23.152365 0.8518952 -11.684997 0.0611165 -4.586761 -7.197449 5.0535436 -3.84129 9.793414 7.0981135 4.9127574 -8.309907 -8.542807 10.300279 10.822141 -0.31486458 -5.115134 7.514551 4.7440343 -0.55394244 8.25678 -18.26934 -14.726906 -3.939313 -0.5541726 -10.712647 -0.16751173 -7.615975 10.366518 -0.8709626 3.7185926 -10.591407 16.061363 -4.905273 -7.546791 -7.5837035 1.230703 3.597298 7.8796163 23.218397 -7.556827 -10.662334 15.206745 -5.039716 -8.2988825 -4.6466646 -4.7887254 -3.8975286 18.629 3.6317554 0.35070628 -3.6074955 14.869546 11.380731 14.765352 2.359747 17.395832 -1.6387457 6.367414 -19.569939 8.716678 -2.9607008 9.69557 11.095306	Glucose 6-monomycolate (C36) is a mycolate ester formed by esterification of (2R,3R)-3-hydroxy-2-tetradecyldocosanoic acid with the 6-OH of beta-D-glucose. It derives from a D-glucopyranose.
5281365	-0.1796198 1.942422 -1.6145679 -7.979333 -4.407389 -2.5570676 -3.655663 3.0409563 -3.2580843 6.96559 5.8508525 -4.5977006 5.3171296 3.075169 3.5306983 -5.627791 3.8099504 0.22012755 -10.412305 -5.6327147 1.5529752 -4.231714 -3.5774524 -8.365987 -3.2776499 -1.3845202 2.965164 14.190654 -4.0054126 -5.5072436 -0.9965741 -0.7220257 1.9434488 1.5838218 8.426711 4.2825584 -0.71394444 4.0442715 0.9213726 -0.4351542 5.337127 -3.0359793 0.02771186 -6.247215 -6.3312035 2.7400177 -0.3181041 2.13613 -0.21176562 5.1125603 5.651007 -3.4217277 7.0653887 7.2456923 4.2003446 -2.396159 -2.8916938 -2.2260053 -0.741472 -6.3072205 4.229339 -5.177567 0.7545541 9.271368 -4.0062933 3.0624046 2.4987915 -3.4300125 6.213593 -0.21439382 4.5668826 3.5047 -9.10546 1.804251 -2.7635362 0.36864647 -5.596661 2.816425 3.4692044 -4.688976 -5.159436 0.35835242 -2.7625387 4.076556 2.287767 -0.004864216 1.089084 -2.7375886 5.82426 -1.8907354 -1.0997428 2.652372 8.217608 1.0534558 0.39439243 -0.38607568 4.4070935 0.8005198 2.7288082 -1.7431364 2.8730705 -1.1944441 -6.231174 -3.4609957 -4.128931 4.5409646 -0.96355265 -0.8155003 4.9629755 3.5552192 -2.699731 2.3463292 -9.399091 -2.6908643 -2.348103 -4.40466 -4.1123953 3.9879422 4.6792893 10.662411 7.348375 1.751401 8.667855 3.907686 1.358078 -12.831519 7.349561 7.737868 -1.8586133 7.3980975 4.51183 -1.6061194 -8.320534 5.2968106 7.782983 -1.4425611 -1.3517168 3.3746824 16.544304 8.134288 -7.102858 0.259651 -0.8943487 6.045166 5.52888 -20.27682 -2.9849656 2.8087976 -12.095164 2.0986853 -5.295222 -0.6398819 -13.25637 6.190529 4.1257 -1.9357334 5.0906286 10.413079 14.317284 -5.5598373 -12.734214 3.4520862 -1.6745569 -8.488318 2.2555788 -0.17174555 1.7273816 9.080006 -6.3270946 2.6513827 3.73102 9.593003 -1.0725496 3.5489192 -5.6259575 -2.7471054 10.064929 8.682363 -5.5262003 -5.185879 -0.26795036 0.08761356 -7.4525957 -0.67972016 7.171821 2.267727 -4.37413 0.71122926 0.13056917 1.8687662 0.93729633 11.002439 3.7851334 -3.019998 1.6726613 1.8258369 6.5230174 0.4996122 2.6935732 4.7279277 0.29559273 0.9811019 3.8724244 4.6162786 -1.1798946 -2.578169 2.4662347 -4.2292523 2.3067226 0.27362514 -5.557128 3.372459 0.6120931 -8.57421 3.9011261 -1.9230348 2.955954 -1.0766151 6.65395 -1.9104316 0.36929953 8.390349 -6.1102657 4.113654 -10.572468 5.6546617 -3.3806436 2.7043629 -0.47660872 2.7337987 1.4976647 1.8393555 -3.7494566 -5.36729 3.1052785 0.99620605 2.6129675 -4.6837325 -5.143824 -7.320836 -1.7292194 3.4451659 0.20933643 -3.2005074 -2.0235715 3.8108397 -0.33696574 0.18374528 -3.573997 7.7343745 2.7960653 -0.16579619 0.30730546 1.1291404 2.068095 -3.6895175 4.631216 -5.1951523 -3.084345 -2.579539 -2.2339177 -9.726208 -4.1766343 0.17724818 -0.20261928 6.593726 3.977818 3.6960785 4.2750955 -2.2593193 -4.4630275 -2.8228142 2.9284976 4.1638207 0.20677543 6.456747 -0.7140573 1.7620708 3.9504213 -0.2516417 -10.490022 9.691374 -5.649101 -1.9710817 5.7689734 -1.3545125 -1.454742 -0.9570955 9.774189 7.447674 7.322834 3.3515654 5.401201 2.4598136 -0.5572003 -6.23432 2.1170616 3.5956066 2.9157858 2.0872045	Geranylgeraniol is a diterpenoid that is hexadeca-2,6,10,14-tetraene substituted by methyl groups at positions 3, 7, 11 and 15 and a hydroxy group at position 1. It has a role as a plant metabolite, a volatile oil component and an antileishmanial agent. It is a diterpenoid and a polyprenol.
131708352	9.095634 21.240164 7.102116 -10.763331 5.763494 -26.722233 -5.8696074 16.579536 2.5648909 13.706571 19.559296 -18.509354 -1.4453717 7.0501227 4.381465 -11.641759 3.2169278 -0.22165887 -34.030273 12.297415 -24.950075 -19.852274 -18.13053 -20.561909 -18.479109 10.146935 4.5921288 19.882435 -10.137395 -17.11573 -0.41790718 -4.75602 0.49862912 17.911043 21.493046 10.513168 1.2232742 22.128712 -1.9066222 8.763918 -14.513379 -3.994722 -4.7722025 -9.081304 -19.908276 1.0717815 7.3426533 0.88200474 -4.2989025 10.431963 24.991655 0.13191174 14.068014 12.124435 20.266197 -7.405612 4.93537 -2.204107 -9.094239 -12.696416 4.0540633 -16.271502 10.437513 18.087654 -0.5138171 -0.26803738 8.644296 1.7230346 5.076923 1.1528991 -0.31816605 7.403796 -21.424322 8.258744 -3.081516 2.1095626 -18.983198 8.584414 6.333545 7.230913 -11.202092 -11.013592 -1.6944205 10.450578 3.4893186 -4.031954 14.615486 9.988961 20.965578 -9.820224 -3.1496298 0.4799487 6.5259576 2.6194246 -7.38053 2.8846424 14.870567 -0.6614722 6.2416935 6.274825 11.602759 10.115487 -11.950554 -2.2435508 -4.989876 -2.7173164 -0.26727536 -0.38142323 7.5482087 24.691141 -20.125963 -4.947878 -14.777051 -2.432461 16.216469 -0.51023245 -3.2274566 2.1289358 16.628164 15.609029 22.603783 -0.783798 -27.822546 -0.7646039 12.468739 -27.097595 30.861925 20.55007 -1.3591063 20.917393 17.5719 -2.086492 -19.282429 19.528013 25.96123 0.6114325 8.942857 0.7989333 31.338987 13.143345 -3.8999975 -6.342663 3.272327 18.356445 30.273142 -27.700306 -5.521241 28.383694 -22.680367 3.1020474 14.449176 1.564229 -25.452497 2.6608171 -5.9287276 5.244932 19.647167 23.37307 25.887003 -10.304572 -16.023739 3.7064 -21.664122 -14.394967 11.038284 -11.498904 29.17062 14.016964 -19.779522 1.2882727 7.0717173 16.43873 9.762238 -6.407809 -0.6282137 -7.830204 28.416094 13.792739 -4.389676 -13.198546 2.289448 0.1596212 -9.043535 -1.598888 14.101493 1.8524114 -3.6910632 -1.8653458 6.459553 4.048697 14.9269285 17.668362 1.0564582 -4.1985316 -7.1397614 4.5108047 3.2461708 -1.1720333 -1.7177428 -1.9706073 -10.681321 -10.085089 12.6056795 18.853565 3.2649307 0.9842669 3.50176 -1.7291231 14.208832 13.919234 2.2606313 1.0515522 1.1613319 2.0753148 -1.2409444 11.52738 -7.7096863 7.020315 15.74991 -1.469216 -3.9951944 -7.3415623 -9.952649 8.7804 -24.00333 -10.2499075 -5.50082 0.33580944 -2.394017 1.6925343 -0.9603638 14.611091 -8.159855 -8.229934 4.1404853 1.3694326 21.328794 -5.03109 -2.9587665 -4.2625318 6.7393036 -0.40758508 1.1176766 -8.010629 14.793943 -0.067825936 3.2695446 -7.4014926 -5.279609 1.22767 15.832945 7.451717 5.1184707 1.593462 -2.5787697 6.9572024 6.2432523 -20.662886 -6.151208 -3.631177 0.19178462 -9.401226 -3.2285361 -4.5660863 9.01696 -2.80611 6.092802 1.7500058 13.291648 -8.12754 -0.61687255 3.6728654 13.153294 -0.17914498 24.222279 7.724215 -0.9949611 -14.678699 2.904443 1.6114827 1.0146246 -7.725763 -10.227654 1.0002464 18.006248 -7.070342 -0.70788556 -7.0010347 9.800652 -3.036059 20.591047 1.8360415 17.609009 -9.213447 3.5218928 -21.021133 -3.033156 8.847348 7.740935 9.2667265	2-hydroxy-3-methyldodecanoyl-CoA(4-) is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methyldodecanoyl-CoA; major species at pH 7.3. It derives from a 3-methyldodecanoyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methyldodecanoyl-CoA.
71464607	-0.87108594 6.58558 -2.2201428 -10.487816 2.046926 -13.045519 -4.25481 5.8581486 -7.079741 5.0213637 5.2801423 -12.477671 0.28154606 -8.504172 -3.7984025 -7.046373 -0.05837494 -2.5805533 -13.978905 5.7281737 -8.321913 -7.028895 -4.4608464 -9.846541 -2.6764293 4.04446 5.3091083 4.44587 -6.676121 -10.880475 -0.03723307 -4.0957613 0.26657766 9.017718 4.3133855 4.2082143 -5.727671 7.701005 2.7527833 12.13618 -6.1154027 -0.18268774 -4.0085416 -0.25275347 -14.029001 -0.93668365 -2.3985243 3.3896384 -5.9845033 8.809689 5.8322477 3.7577784 1.1389267 4.95128 6.4764395 -1.1871208 3.7214754 1.0284022 -2.101686 -5.4576817 1.5073787 -5.1012993 9.648098 4.6643815 -7.1629133 6.6308417 7.604809 5.0322933 -1.5883651 3.255076 3.6597686 6.835197 -11.499045 1.0254569 -5.843209 -1.7907951 -4.96456 -1.3780589 1.6439614 10.535111 -11.6302595 -8.538907 -8.515436 9.673002 7.510469 -5.03927 0.27365938 7.183589 7.758205 0.75423634 -1.8712353 2.2005315 -3.5727541 7.1668706 -1.8134532 0.37787947 0.9573797 -4.2765417 -4.037435 3.7873423 5.626552 4.268094 -6.610077 -4.998527 0.9239609 -5.2198944 -0.9284892 0.6959807 -1.3588004 7.1331573 -8.384772 -2.1769567 -7.7181473 2.6447535 5.057107 -4.49668 4.035427 5.2597637 2.09019 7.835207 4.058338 -2.0364563 -7.1600966 -1.2051381 2.8809388 -7.859433 12.435347 13.845099 0.17639771 3.9119146 13.576158 0.5007622 -5.2539754 10.44119 7.283751 -5.039495 -3.9041157 -0.115054965 17.580332 -0.32266268 -1.7904845 -5.0759964 4.133236 7.433551 13.512841 -12.081221 -4.0195775 10.431864 -10.468307 0.32196808 5.4094024 0.14136235 -3.0445828 1.9764585 -1.3264729 1.4680969 11.429632 7.3378606 10.644449 -4.1089215 -13.0953865 -1.0788196 -3.9725122 -7.7075973 5.077411 -8.993255 15.649508 4.8686614 -6.1482735 0.21295637 -4.440525 6.232647 4.3647447 1.377404 0.45229802 -4.4417825 15.575663 11.56087 -12.912867 -16.73924 7.0027537 -3.6860704 -7.7326903 2.1685176 8.123602 5.1509347 -3.0748322 -1.1790879 7.496627 7.6254706 13.216964 9.973062 2.8170464 -4.094979 -7.3682337 3.7866945 5.3089285 4.8803244 3.8644204 -2.8618798 -8.913569 -7.3685555 2.3071628 6.758897 -0.9452479 -4.2594514 6.094543 5.775506 6.391734 6.6037946 0.96070063 2.582543 1.9811423 -3.3395596 4.0648413 4.5192833 -9.187358 -1.0300792 6.5924764 0.8294939 0.3873354 3.8328295 -5.657173 5.8300977 -13.478771 2.8783188 -4.9975443 0.16100708 -10.980689 6.7620273 -1.6631956 2.1676164 -11.921724 -3.8554387 2.5560105 6.2280364 8.032362 -1.286908 -0.65653557 -0.42295018 6.065673 1.2455964 -0.99212044 -0.7315668 2.19418 -5.658156 0.5159479 -1.4132642 -2.9433017 5.54133 11.477964 2.358514 -3.4229367 6.546154 -2.7129972 3.7753315 9.572453 -8.040737 2.634273 -2.3330047 2.405898 -10.408233 -0.7240431 -1.5220248 4.4956536 0.7554682 4.3273787 8.14209 8.812985 -4.8568664 -7.0556035 1.9332155 5.4110665 5.228008 7.0455275 -0.3213335 -2.6778314 -0.5323472 -1.6771464 -0.9935127 -5.994664 -2.4594033 0.5840532 -0.45833737 9.372848 -2.1666749 2.5700905 1.5367436 3.6468916 -4.6513543 13.18446 -5.1107907 6.1879144 -2.8406084 -0.6807009 -10.327217 3.5969265 1.9522103 7.159687 6.4508543	Arg-Asn-Gly-Ser is a tetrapeptide composed of L-arginine, L-asparagine, glycine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-asparagine, a glycine and a L-serine.
51041309	6.5826507 5.627004 0.86606705 -4.3306575 -10.092174 -6.8160467 -4.010272 -1.2610967 3.2081308 10.313598 10.17252 -9.935136 -2.805264 14.416426 2.0547411 0.012897193 16.237211 -3.4368536 -16.13299 4.9664707 -8.58533 -14.911085 -8.583843 -2.6399162 -12.636599 3.3757732 1.6297417 20.386015 -3.1439557 -8.043533 2.9535077 0.04286719 -2.1670446 10.048174 14.778521 1.6472387 -1.5764827 6.0094714 -8.924047 2.2051344 -7.458469 1.2128003 13.0146055 -6.1416435 -5.9391856 -1.3890402 2.7942467 0.95305955 -3.7026 6.969533 7.6424427 -5.3697925 5.655029 1.2817498 3.1156065 12.722179 1.1004245 11.018832 -2.0321429 -4.1006103 10.3020735 -12.743561 0.2751564 18.598211 -3.4949572 -6.170806 6.8967543 6.103861 2.4869227 -5.4397154 -7.0375934 4.0655036 -11.592066 -0.61072487 5.795642 -3.31447 -1.4096098 13.25883 5.9465947 7.055125 -4.570465 -2.253131 -0.38903862 10.818463 3.7521439 -8.516724 6.4399457 -2.71666 17.277592 -4.0395555 4.662876 -4.6878424 -4.4725666 1.5419849 -1.7538712 10.918344 0.48452002 7.1435003 -7.043888 -1.0318658 3.5204353 -8.49237 -7.514625 -0.14270456 7.384344 5.4445114 -10.1781025 -4.5838428 -3.1532798 12.747458 -11.298042 1.8452446 1.0364145 -3.7457554 9.988365 -5.102534 -3.0473294 -1.832696 7.217974 11.330689 4.013127 5.2863717 -8.091103 -2.3572855 8.716114 -14.947013 12.200798 7.424253 -4.76534 12.114598 2.8483195 0.7306446 -13.031438 3.0028303 12.668942 2.388678 4.7236295 5.2368236 15.453812 7.407077 -11.284248 -1.4081734 2.7786489 7.0257173 5.0567636 -12.2158985 -10.68886 7.509034 -5.6228147 -1.0017698 -5.9212523 -3.3719177 -12.503941 6.1477447 5.036443 -0.6681737 5.6122394 8.154297 11.68786 -4.702121 -5.3198886 3.0167732 -8.707663 -7.080647 -13.16909 1.8772595 15.28411 4.280323 -7.4400377 -4.2452116 2.035806 11.700088 0.25554305 -0.11952884 -4.8617024 -4.517728 4.6609163 13.251888 -6.687864 -0.7541461 -4.528614 3.0984452 -10.451737 2.1547754 7.0604606 0.6183531 -3.3249726 3.3718903 4.8483753 4.033672 8.709604 8.269289 6.138167 -8.77224 8.16192 5.3148174 10.054321 -1.0575271 2.4010417 3.5884743 3.3434844 4.40208 8.017252 10.88535 4.909988 4.467773 6.554391 -2.2992592 5.0638456 5.525287 5.6251144 -2.5202043 -8.710403 -7.208923 2.04783 3.8526883 -0.5043341 -2.0834434 3.9673533 3.9948077 5.7200694 -7.672425 -4.808725 1.6141704 -5.04394 -12.183181 -4.943427 5.1955485 1.2920374 8.003532 1.3016424 2.245564 3.1679063 -1.9290744 3.7472107 1.7059311 6.191565 -0.10484178 -4.7898636 -13.434714 -5.534662 1.6120992 -5.5031576 1.4296832 -2.6449337 0.16567259 -3.3592355 5.0427303 -5.230035 -4.8159714 5.605772 4.3955145 -2.6924086 4.6516695 -1.1796179 7.83229 5.0430923 -4.510674 1.1867521 3.2177036 -7.930494 1.1212895 -5.7395334 2.3058677 -2.4961345 -5.2196603 4.9380507 -1.9433923 8.399759 -5.050407 2.4372125 -2.5899034 -6.381404 10.318906 12.41341 2.2497933 -3.7564101 2.295813 -3.780337 -6.0397844 -13.15365 -3.304688 -4.568553 1.5869863 4.9881167 -8.336199 -15.152787 0.41532886 14.202169 6.1648903 8.359199 -3.0004334 21.029825 -0.48000324 -7.606689 -19.215605 -0.00049230084 -0.63582027 5.7082305 7.039068	Combretanone B is a pentacyclic triterpenoid that is 9beta,19-cyclolanostane substituted by an oxo group at position 3 and hydroxy groups at positions 7, 23R*, 24S*, 25 and 28. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a pentol, a cyclic terpene ketone, a pentacyclic triterpenoid, a 3-oxo-5alpha-steroid and a 4alpha-hydroxymethyl steroid. It derives from a hydride of a cycloartane.
21707970	3.2104142 3.53708 2.0400612 -8.577369 1.8860917 -6.341852 -2.0905566 7.630472 -6.4549036 3.9013588 5.835586 -10.831727 1.2404838 -4.8171854 -3.3451827 -5.1013675 -4.131387 6.235034 -9.632995 -1.3739934 -8.054961 -5.621463 -0.38745192 -16.427164 -2.7589235 10.189015 1.2874764 8.707149 -6.8072324 -5.7658687 0.8916003 -6.822361 -0.68439174 6.295386 7.272246 6.704582 -6.7520704 16.361622 -3.4000125 10.657183 -3.4548695 -11.857008 -0.2994474 -1.6902084 -11.1577015 0.00041615963 -3.7400596 3.7383506 -1.4427284 7.716925 8.923013 4.59875 6.5772552 7.131294 6.021759 -8.528445 2.8082392 -1.9419328 1.0489668 -2.7190526 -2.7682807 -12.599246 1.2423247 13.946704 7.947414 1.1557319 -0.9947011 -1.7877036 2.9612565 -2.7795763 -0.07716703 -2.558136 -5.110472 6.8457522 -3.3330953 0.26687607 -0.30495957 5.5257173 0.83250403 1.2845706 -8.742483 -3.1749701 0.6530043 7.271064 2.839424 -1.3502932 4.225582 4.5441427 13.112897 -5.583 3.2867906 7.9207764 5.6882067 -1.7839553 0.7105707 -0.77804804 1.2962801 -0.7317503 5.0632973 9.732528 6.904394 5.9835267 -6.1376295 -1.5642178 -10.333595 6.1047144 1.707671 2.8793766 4.352069 10.445939 -5.4982285 6.9601507 -8.596689 -1.1402012 2.6279712 -1.9354827 -0.5226708 3.9576795 7.96345 11.395597 14.020207 4.7430863 -9.547405 -1.2479024 3.5720336 -15.886337 7.6243114 12.891256 1.9948286 5.5332417 14.266424 -8.366598 -4.7973013 4.587368 7.7544003 -2.634859 6.093215 3.021848 15.718276 -2.6724916 -8.29795 1.7372929 0.72955257 6.812096 13.21276 -17.16015 -5.684844 12.083628 -8.061131 1.849413 3.5048695 -0.0975557 -7.67807 2.898559 -6.0524387 4.4137816 7.8596625 11.542234 15.695548 0.73455423 -10.915005 3.1405218 -6.477678 -9.436172 8.834365 0.9977528 6.7406774 10.61905 -5.24652 8.720377 4.073473 11.04902 -2.16854 0.68986875 -2.7630033 -1.5537996 15.743318 6.41741 -14.950304 -17.329159 2.6719265 1.7310265 -6.1145115 2.0022535 8.385315 4.9075594 -3.0805552 0.8219764 7.207838 11.694014 3.4541476 15.501408 -4.3243976 -0.8624246 -2.069348 2.1532316 0.21946305 8.533462 5.9319 1.0610172 -8.986368 -0.9721849 4.246992 4.127528 2.0136309 -10.231024 1.392196 0.8158181 0.6566051 1.2082309 -4.727854 -1.8540184 6.122017 -10.240978 0.70947707 -1.4261944 -10.146746 -2.365939 9.605011 -4.6252875 -4.1108036 6.561232 -6.0854883 5.243646 -21.923862 1.9722499 -5.5984654 -0.097207695 -8.629663 9.7756815 -0.8277261 2.9497573 -7.026728 -4.8108444 1.352135 -0.30188248 12.992326 0.41198486 -4.300158 2.2815018 -0.7531079 -4.315709 3.7908008 -2.9055152 4.828162 4.147862 3.2673044 -2.8088336 -5.2774873 8.511883 7.143792 -0.96374226 -1.9314592 4.16226 0.42796025 -3.3890414 6.8783875 -9.785708 -7.6275864 -4.770386 1.7541372 -6.679122 -0.28043458 -5.2322464 6.005576 0.28611717 0.8255255 -8.308362 9.864148 -3.900344 -6.05106 -4.726372 1.60323 3.944298 1.2696038 12.07494 -4.2669115 -5.3078294 7.795903 -5.738089 -6.576118 -2.3782423 -4.704481 -3.3141785 10.824464 4.4416513 1.8288361 -0.23584569 7.3665047 6.749314 10.866972 3.3709288 6.9190145 -0.7425968 3.2481332 -9.307002 6.6571918 -1.0819194 6.34548 5.9661283	2-hydroxypentacosanoate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxypentacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a very long-chain fatty acid anion. It derives from a pentacosanoate. It is a conjugate base of a 2-hydroxypentacosanoic acid.
10132	-0.55674905 1.9929149 -0.50398594 -0.535534 -2.6379054 -3.4250648 0.41963282 1.2077523 -0.83366394 1.146081 -0.10670715 -1.5112656 0.88790977 -1.779425 -0.49103746 -1.3139927 0.9633087 -0.38015443 -3.3805382 1.9489893 -0.83317125 -2.8396816 -0.41922385 -3.3499682 -1.3557607 -0.21043822 1.252522 1.5365837 -1.2063555 -3.1452193 -1.6971879 -0.9645858 1.3272495 3.0466528 0.8439221 2.4619982 0.040214278 1.8536572 1.7187407 3.6207912 -1.9043529 1.9011412 0.55164576 -0.24146329 -2.719607 0.8053044 0.35439074 0.49879253 -1.6362841 1.0470111 2.5919197 0.6114846 0.2005273 1.9432372 1.8187566 1.3400803 0.045436487 -0.3824344 0.53472066 -0.71094644 0.18083684 -1.3170927 0.5498796 1.5554732 -3.5412004 2.3401425 1.8110164 0.4134232 1.0360414 1.0340837 2.2093039 3.0019546 -2.4868436 -0.42400977 -1.1836717 -1.6112998 -2.5919707 -0.29142976 0.5831397 1.9527948 -1.7887375 -2.660739 -0.5013393 1.6821696 1.8863763 -2.206329 -1.7632962 0.9359374 0.3536325 0.40576205 -0.26578128 -0.37493846 0.21652465 2.7553537 -0.71998286 0.5014753 1.7673647 -2.4959078 -2.2868814 -1.2977304 1.3233162 -0.89106804 -2.2301338 -2.1193612 -0.29832536 -0.7405523 -2.0012896 0.037509315 -0.75077707 1.4302149 0.67190254 -0.8020177 -1.7827752 -0.62527204 0.069802016 -0.18654513 1.136488 2.3700674 0.43391722 1.637956 -0.89060557 -0.29728892 -1.0260794 -1.3759272 -0.6741695 -0.5310541 3.1205177 2.8426156 -1.1827409 0.73738986 1.5512675 0.6600442 -3.6689885 1.7540287 3.0035298 0.7747596 -0.08350119 -0.18095404 5.094715 0.90587264 -0.2604291 0.21672425 -1.0171987 2.2143912 3.5559883 -3.5871036 -2.1413927 1.5083721 0.047502086 1.1483592 0.4223612 -1.1103001 -2.091048 0.2230744 1.3338547 0.69073904 4.025384 0.9673994 2.0219789 -0.8420775 -3.901859 0.7192839 0.015987687 -0.8322763 -0.7570257 -3.0764542 5.0467186 2.248677 -2.742627 0.05256886 -0.10917924 1.0980891 1.997972 0.37183994 0.45406795 -0.26010218 3.3432574 2.8238168 -1.0656501 -1.9517775 1.8734202 -1.8542724 -3.7686324 1.1505675 0.8238844 0.8983854 -3.0077777 0.41884124 0.29846045 -0.08877949 2.9276137 1.8649788 2.552238 -1.0674461 -0.76634496 0.6225958 3.247786 1.0529733 0.69374716 -0.7560658 -3.0794654 -0.24829471 0.31534687 2.672131 -1.1803811 -0.7126541 2.1301363 0.08387023 1.9659598 2.3320088 1.1600027 0.93192613 0.7247683 -0.78578234 4.059197 -0.16391516 -2.5902464 -1.1668992 2.956032 0.7534179 -0.060245723 1.828123 -2.4973207 2.1456013 -3.0808384 0.67946666 -0.7012273 2.4746232 -1.3428328 0.95224947 0.7723066 1.8793337 -2.2183537 -0.35560688 0.35872328 0.7171728 0.64739627 -0.47202396 -2.3812938 -0.82476485 0.21255635 0.48638272 -1.2563751 0.31668 -0.13333887 -3.3704774 -0.17083287 0.16340221 -2.3504608 -1.0120393 2.8369713 0.24759509 -0.78906864 1.2030892 -0.6436472 0.027947184 1.416192 -0.5644935 0.48705372 -1.0494071 -0.24394432 -2.9888968 -0.458891 -0.9976051 -1.0627267 0.11236236 1.5912057 -0.16140494 0.7433344 -1.802845 -1.0991999 1.3563886 1.5299221 2.3828979 1.1894789 -0.5160903 -1.7911599 -0.48951256 -1.1228547 -0.12558588 -1.982042 0.57023895 1.9099576 -1.0038763 0.04482709 -1.3330806 0.5563202 0.70408696 0.47986132 0.21366619 3.5087109 -1.8967845 1.3270305 -1.3616163 -0.15421519 -1.5431837 0.88597536 -0.6357512 2.7326894 1.475612	Oxomalonic acid is an oxo dicarboxylic acid. It derives from a malonic acid. It is a conjugate acid of an oxomalonate(1-).
21117974	4.483838 8.274044 4.8418207 -2.1653256 -0.5751282 -10.905797 0.07313067 4.1451206 5.765445 4.051377 5.683926 -3.6495514 -4.32176 4.1054406 0.9877674 -4.16661 2.596132 -1.5654804 -12.327353 5.5465665 -6.1578283 -10.258253 -8.731665 -1.6037712 -8.481892 2.7797613 -0.043344352 4.329077 -2.0652442 -4.734446 -1.5449834 -2.4308796 1.3863717 4.1653314 9.745754 1.2821014 -0.4111756 6.766611 -1.5025632 -0.28155708 -7.723191 2.2762597 0.038714558 -3.2740707 -3.8996143 3.031213 2.450391 0.9609561 -3.1605115 2.4647434 8.527371 -3.7392645 5.6392217 2.268967 7.6443143 -0.020043127 -2.2186017 1.6729953 -6.0288196 -3.0000083 5.0013213 -4.6319356 1.1601775 5.9397492 0.70160806 0.432595 2.3545823 1.1619132 2.5561635 -4.597831 -0.47372535 3.4921727 -6.788794 1.6920093 1.0258 -1.0941461 -7.5713105 5.004848 -0.16549812 0.752384 -1.886097 -5.7841787 -2.9086795 -1.8824015 -0.6360681 -0.82988966 8.324819 3.8879018 5.9126525 -0.14069039 -0.27112374 0.10339898 0.7361474 -1.2911791 -3.783919 2.1293783 9.214069 0.8383726 1.9378759 -0.71356726 6.974947 2.105973 -6.7485743 -1.2848357 -0.85437167 -0.29162034 1.427208 -2.0377958 4.37786 5.5912333 -6.052425 0.3458668 2.0166748 -0.17590404 11.3838625 -0.5707276 -2.2858613 -3.963856 5.895902 3.026447 8.203293 -0.09369445 -13.31205 -0.21855457 3.3173623 -10.4854765 7.992037 7.0434103 -1.5493371 6.6816835 0.9597531 2.2794619 -6.9289184 7.0422573 12.089349 2.9641345 8.768409 -1.0751164 10.301843 5.415345 -0.7084728 0.49466595 -0.096099555 3.3260026 10.744493 -6.989817 -2.2131512 11.100429 -5.081503 1.5482606 5.128051 3.7748122 -8.894631 -2.2406368 1.282083 5.1995606 8.97118 8.156042 8.78715 -1.6471859 -6.2300653 2.338027 -6.699381 -2.727659 1.8345505 -4.01679 13.05108 2.2188451 -9.577458 0.39041057 6.361258 7.8289137 4.408033 -3.59573 -2.8631437 -1.7263386 8.831469 5.2729125 4.950775 -1.1314104 -5.70332 1.4408062 -5.924926 -1.2358787 0.33004162 -1.3316587 2.528192 -1.9962363 2.5639105 -0.55819297 3.4280212 7.3576555 1.5680045 2.0420585 -2.4250824 2.2592328 4.761985 -0.9217279 -3.5779839 0.07660757 -5.277874 -1.8272241 5.4471865 9.14368 4.267211 1.1766374 0.82310504 1.702788 4.801192 7.8182516 0.24274145 -1.9974592 -4.7813697 -2.9292088 -3.470304 0.4761722 -0.7250721 3.0102706 8.289003 0.4496183 -2.6710892 -3.962299 -1.8853533 5.5600204 -2.787094 -7.7093806 -2.7042432 0.64614564 0.5994996 -0.017220445 -0.4482382 3.701059 1.0498781 1.9471416 -1.1190093 -2.461261 7.461484 -2.7438571 -4.579316 -3.3476226 1.2566344 -0.33019105 -2.221513 -2.6459384 7.694028 -0.11065401 -1.126878 -0.20952241 1.2968501 -1.4501481 1.9826546 0.43691567 -1.6040338 1.1644825 2.8250058 4.231518 -1.1570342 -7.124629 -2.5755725 0.92049545 -2.3300552 -1.2373966 2.961873 -0.6018498 4.1695995 -3.5892313 0.9468348 -0.22991401 2.486064 -3.1616235 1.5204628 3.5984004 3.5963705 -2.4487212 9.458864 8.068313 1.6777055 -7.0214496 1.0717202 4.320012 3.7464533 -5.489063 -5.385937 -0.8675624 4.421406 -6.385559 -1.8220278 -3.4145463 3.654294 1.8219843 5.613149 -1.8001866 8.459268 -1.7093501 1.8226384 -6.280987 -3.6335163 1.5128181 6.2104774 5.161902	Beta-D-fructofuranose 2,6-bisphosphate(4-) is an organophosphate oxoanion that is the tetraanion of beta-D-fructofuranose 2,6-bisphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a beta-D-fructofuranose 2,6-bisphosphate.
89436	1.3073368 3.0621092 1.5335345 -5.0853643 1.3114295 -3.4008405 -1.6717424 3.5931518 -3.7407894 2.2916467 3.7143042 -6.6117754 -0.5777674 -1.8832488 -1.3952581 -2.18871 -1.5550699 2.5066144 -6.5360045 0.12166226 -4.356186 -3.0351408 -0.032954544 -8.612371 -1.4469764 4.5267315 0.55349714 4.684234 -3.5166273 -3.520139 1.3374431 -3.5465295 -1.5415891 3.89304 4.7070217 4.2850847 -3.6250448 9.085127 -2.044145 4.2978144 -1.9066797 -5.868466 -0.6125599 -1.4581383 -6.118011 0.04345183 -1.934831 2.927703 -0.022122607 5.8872924 4.0370975 2.6007693 3.5929852 3.101964 2.756484 -4.5974607 2.1508014 -0.1281351 0.23290533 -2.5598948 -1.2497494 -7.9483933 2.3565972 8.613382 4.3448234 0.15672639 -0.040870905 -1.4626923 1.1240622 -0.7984196 -0.61739606 -0.98384404 -2.7686734 3.910625 -1.7327265 0.5246444 -0.16389433 4.420991 0.87551516 0.7692224 -5.0037704 -0.99885285 0.86216176 4.4155493 1.8340839 -0.9314183 3.7110457 2.3751335 8.995914 -3.1893597 1.7310835 3.6998048 2.645585 -1.337959 1.2774757 0.22594109 0.13164748 0.42382428 3.1445653 4.7662787 3.9205215 3.2133384 -3.7809734 -1.107109 -4.725731 3.4314098 0.22647983 3.1375945 1.8934505 5.611394 -3.3848257 2.9502609 -4.9625797 -1.7010776 1.7449936 -1.4593362 -1.6641551 3.2319717 4.1647124 5.974119 7.1978908 3.463981 -5.6046524 -0.47791597 1.7145098 -8.15274 4.27814 7.0869913 -0.11742991 3.4001813 7.376337 -3.738843 -3.2496293 3.1797867 4.906999 -1.8846899 2.5874584 2.152476 9.557619 -0.803774 -5.6716056 0.6393479 0.34850064 3.5507693 7.88918 -9.771227 -3.243783 7.069214 -5.1811886 1.8780023 2.1438808 -0.046071112 -5.1487956 2.541002 -3.3201602 2.227826 4.5807695 7.1227045 9.433446 -0.3003184 -5.918691 0.94301623 -3.7795029 -4.9534106 5.1934695 1.010949 5.1420007 4.9470887 -2.9232311 5.159903 2.694177 6.550165 -0.61585313 -0.044159934 -2.2921822 -0.18408741 9.269976 4.517995 -8.256443 -9.341082 0.1523783 0.6938092 -3.7665002 1.3475311 4.9392023 2.7528074 -0.78956544 0.6015549 4.065519 5.8715587 1.4699004 8.437977 -2.7794867 0.20206618 -0.20271453 1.4127886 0.7342907 4.3047223 3.1132011 1.095864 -3.245512 -0.67836726 2.4593577 2.8083937 1.8269464 -5.307975 -0.19130564 -0.3472445 -0.0072442964 1.1314697 -2.0127509 -0.4534334 2.9133093 -5.592338 -0.8542666 -0.20624352 -4.7473545 -0.9190639 5.6196547 -3.6107202 -2.4101958 3.5001757 -2.2455864 3.8910625 -12.118617 0.7987846 -3.6559012 1.017223 -4.1766057 4.8710794 0.10041417 1.4288864 -3.1623893 -3.0881574 1.1052748 -0.43309146 7.152839 0.6798693 -3.6330006 0.3022073 -0.74731445 -2.3716414 2.8299508 -1.8352743 4.1150727 2.7713768 0.83850265 -1.9582474 -2.8451025 4.7353206 4.117598 0.008346796 -0.7788573 1.9289187 1.0132722 -2.8839805 3.9846828 -5.0530868 -4.5971932 -1.8085473 0.6968935 -3.7651494 0.0141557455 -2.6729307 3.940618 0.2390122 1.0348129 -4.524476 5.566494 -2.204908 -2.3151278 -2.8073895 -0.5896162 0.86550087 1.9629139 7.5099354 -2.652429 -3.2218697 4.95826 -2.4990742 -3.6298711 -0.75226444 -1.6182842 -1.3123555 6.5582714 1.6996967 0.64209324 -0.11168592 4.5669036 3.432797 4.935637 1.4104488 5.095832 -1.238539 1.772094 -6.9479437 2.8127155 -0.36202472 2.908414 3.9722579	1,2-tetradecanediol is a glycol that is tetradecane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a tetradecane.
20849128	4.6675305 8.765134 0.5703638 -4.2068033 -1.0368422 -8.185483 -5.7978415 3.475286 -4.226559 6.3176312 6.2067137 -5.3491263 -0.3065442 3.9707916 0.6989502 -3.2842567 3.862901 2.4568043 -12.556726 4.481522 -5.056921 -6.7916965 -5.0033865 -8.154508 -6.9184456 7.2529087 3.0766459 10.742159 -2.3238757 -6.547756 0.14908531 -5.628548 -0.797518 7.2212205 13.315569 3.367975 -1.0501409 8.680083 -3.1366065 2.7739973 -2.4280987 -4.4720607 1.740434 0.5236535 -8.2245455 -0.16365477 -1.069956 1.7939758 -1.2698507 6.053421 6.9566436 0.7295952 7.593209 3.8576062 5.0629463 -3.7966847 0.046669766 0.49117786 -0.8837093 -3.2183528 1.9791186 -8.572161 -0.42226893 10.711833 1.6002718 -1.2898499 2.6139357 0.54432327 3.9464731 -8.34018 2.194124 1.8588996 -6.0068793 2.2150283 -0.65605104 1.1506296 -5.712117 7.42939 1.1370023 1.6168518 -6.5477552 -2.2245479 2.557117 6.814443 2.0068517 -3.1423805 1.4227386 0.008089751 8.329703 -6.1216393 2.0484076 3.9661818 4.819834 -1.8469951 -2.9025095 0.5412661 -0.613168 -0.6196278 1.4313205 -0.11498688 4.8284016 -0.18114014 -6.702054 -2.9535024 -1.2970858 5.9586377 -1.514818 -0.15406208 1.600034 6.780418 -5.4133153 0.8191928 -6.518023 -2.643653 3.3734758 -1.698804 -4.289279 4.4328947 7.705894 7.4160314 10.304408 1.9114531 -2.7215645 0.29998142 6.743514 -16.300138 9.900826 9.893901 -6.035096 6.8880816 8.045175 -3.25039 -6.0331793 4.598427 9.647905 -2.453903 4.0864673 1.5265136 10.503054 3.6626937 -1.1859668 -0.1200897 2.4574533 6.9498787 8.854715 -9.8127 -3.3584383 9.388931 -7.8810515 0.20696259 0.8117531 -0.63584787 -9.5346 1.5452791 -2.1246881 0.498892 5.026443 8.66043 11.799578 -3.2607124 -12.996986 3.8104863 -2.6995654 -6.0396132 5.014545 -1.207906 8.015316 8.3190565 -5.785476 3.803977 0.14171173 8.139743 0.12382162 0.8180413 -2.158317 0.7979574 9.834612 5.6580944 -4.1619015 -4.8798594 -0.17910114 2.613929 -7.789317 0.7646364 5.9468226 1.6729194 -2.312403 -3.6949482 4.9648128 6.0734925 3.8887162 9.464728 -1.0074753 -0.92636836 0.5268601 5.505418 4.33153 3.4661698 4.760351 2.0362465 -0.6321877 0.27353707 2.4568963 4.3819184 5.045271 -3.6990123 0.6778023 -4.4930363 1.8567116 -0.37323934 -0.400792 -0.4131321 2.2953386 -9.154124 1.180344 -0.3889321 -0.47214502 -5.2387505 3.8402781 -4.31415 -1.4060881 2.6772137 -3.3615057 4.91856 -12.544135 -0.050980106 -8.023058 -0.09673807 -4.0208135 5.338112 2.4140174 -0.17479399 0.45086628 -2.392124 2.8636274 -0.8697036 10.099129 -1.8448879 -7.070091 -5.7605457 -1.845792 -3.3374314 -0.37250987 -3.2438056 4.4989543 2.470951 -1.2207253 -1.7621644 -4.707677 3.467126 8.690244 1.8341925 -1.9229594 4.2348833 4.091284 -1.1072493 8.639036 -5.5732675 -8.587146 -3.2522514 1.6345661 -4.192822 -2.167635 -3.3811822 2.0192711 1.2139306 5.061746 -3.8345993 8.11915 -1.9668397 -4.6185207 -1.108696 1.7850621 0.33285224 4.2760963 9.795218 0.6291796 -1.6116381 3.7791634 -3.004879 -5.6511006 2.0024188 -1.2625262 1.1910229 6.705406 1.2939477 -3.863147 -3.382368 7.651811 4.5442576 4.5885143 0.7871328 8.723269 -2.3546877 1.9828902 -6.8544307 2.714028 -0.33873072 2.698353 3.5596106	Thromboxane A2(1-) is conjugate base of thromboxane A2 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a monocarboxylic acid anion and a thromboxane anion. It is a conjugate base of a thromboxane A2.
5281292	-2.0830119 3.7397764 -2.9306092 -2.9296594 0.8090944 -6.9733005 -3.8392541 2.555936 -1.1720874 0.8238007 7.9165907 -7.468935 3.0715277 10.286319 6.7955947 0.3890376 4.840757 2.6068063 -11.063186 3.27799 -2.7847288 -5.890051 1.3951142 -5.3719625 2.3408356 -1.4833909 -0.16488427 9.146677 -2.5254374 -3.413799 -0.34147033 -2.0331419 4.2140718 3.112786 1.7516048 3.82509 1.4663253 1.7299554 1.3667909 -1.8589169 -1.2963165 0.21808147 0.5305233 -7.4639378 1.3093134 -2.3430839 7.7731347 -3.8170514 1.8036278 5.1403885 5.8332014 0.8761332 2.802626 4.407046 -2.7927537 1.9883583 -8.410487 -3.5608165 -1.5908539 -1.2198844 -3.1623633 -1.1350534 -2.6227417 1.1423286 -0.8289813 -0.8002626 1.59666 2.2149272 -2.7690713 4.613313 4.262499 -1.7575299 -0.13363658 0.4409995 -2.152939 -5.2102566 -7.178155 9.51734 9.664576 7.72604 2.3506975 -4.4180307 0.32297564 -0.044272937 -0.22513798 -1.4449327 -0.82257366 -4.4111137 9.215927 -3.856181 -1.0353968 -6.452662 0.1087842 -0.052552037 0.7926966 2.1391234 1.9141774 0.835585 -6.380117 0.14531347 0.91951036 -7.48598 -8.587662 -2.090508 5.714071 1.4711295 -0.59876287 -3.2111099 2.9904442 -2.539846 -4.178423 -2.5559785 -3.0925317 -1.8648893 6.740408 -2.8757532 1.2133235 -2.5937893 2.3482423 7.3515353 3.8494236 -0.35694438 -5.8996882 -2.1615403 9.027523 -6.9502997 5.038399 4.777706 -3.615647 2.6215017 2.1970131 -0.16767728 -8.629105 -1.9015412 9.599022 6.0553923 -2.0934145 -5.4926815 3.5774386 7.5398445 -2.6920614 -0.9348925 -0.9779043 4.567171 9.116025 -6.1728888 -2.8002057 1.1258899 -6.836452 -0.020087589 8.53371 -3.9405284 -16.0028 3.7698464 -2.9015806 1.7575312 5.119138 1.0550021 -1.9614542 -7.0760045 -0.94804007 1.8056929 -1.1962931 -2.9364557 7.930516 -2.202335 11.176076 4.9622846 -1.8087937 -5.8313713 -1.4000796 1.8837724 6.105773 -2.7508123 1.0180029 -0.96340746 3.9260197 -1.1154294 -3.3043768 5.080175 4.06502 -3.541929 -9.38803 -5.3268366 2.7569456 -3.3541427 -7.6662607 2.9143682 -1.2024771 0.616892 5.4048347 0.40600708 1.4116579 0.070226505 -6.9512873 0.12534459 5.6750636 -3.6196332 -0.69289255 -0.9620348 1.9304826 -9.901505 3.0354514 3.1949186 0.33609068 -0.73716176 -0.8605588 -4.805401 6.3501935 0.3548732 -0.8151791 7.7768526 1.7872777 -0.9702068 3.6683903 -0.1340294 -0.56080216 3.5323553 0.27289933 -3.8444695 2.7768872 -7.223829 -4.7812195 -0.6504866 -6.3890452 -1.4309087 6.002722 -3.8902395 2.3694036 -5.1200275 5.5711617 8.1967 4.197066 -1.8870682 -3.6536353 -0.9225702 -3.5406818 0.64324605 -0.15995695 -4.2240005 -0.12807097 -7.243509 -5.703221 -0.21386665 2.257601 -1.7246375 2.3448703 -0.57806927 -2.0497568 2.4399796 2.2448835 7.522107 2.7064915 1.2819886 -2.6512878 -1.0151631 3.1123261 -6.049046 -0.284154 -5.681982 0.38816366 -6.81152 -5.876505 1.8561064 -7.160036 0.4821961 2.020807 2.263435 1.6852949 4.20757 3.5885508 -2.6374443 0.3656228 10.982212 6.100242 -1.8047308 5.2275944 6.939376 2.3563747 -1.4643054 -10.683754 -6.3598785 -5.5153623 6.8643274 6.154136 -5.8884745 2.2076738 -0.5459896 7.420925 2.551886 -0.34342548 1.6990937 5.7994413 -0.9176512 2.6955376 -4.0809546 4.424464 -1.713978 2.9613972 3.611161	Maritimetin is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 6, 7, 3' and 4' respectively. It has a role as a radical scavenger and a plant metabolite. It derives from an aurone.
53355697	-2.5270345 7.0918636 -5.5126514 -0.35511917 -1.8100533 -6.8073606 -8.767788 1.7595327 -2.4977767 6.1799903 2.4998977 -8.412679 -0.1776298 11.380436 2.6440425 -3.0121984 2.7080824 1.6021448 -11.598624 3.4730527 -7.9140606 -4.5469327 -4.1139874 -5.9392138 -2.7538705 1.0337166 -1.6324252 8.917947 -2.6038222 -6.014613 -0.9919073 -3.9956088 1.799416 4.8255343 4.3831635 3.4824142 0.6640966 1.6453456 -2.36489 -0.47130626 0.3570705 1.6611135 2.4668703 -4.8898726 -4.749045 -6.097682 5.5091825 -0.8334414 0.5450376 4.772118 8.22991 -1.7010443 6.255057 5.132402 -1.6483884 -1.0396948 -2.16657 -4.533937 -5.1295385 -1.422983 1.2931361 -3.191433 -1.258468 5.787696 -1.055649 -0.39746967 1.7033507 5.2471952 -0.7972361 1.3949049 -2.249834 3.3845048 -6.7167215 -2.2350986 0.32412374 -2.4526224 -3.7590885 9.257156 6.0395412 7.5045714 1.9904591 -3.388861 4.331699 5.136941 -1.3453344 -2.6139615 4.9033685 -2.855033 10.137981 -5.7762585 -0.5654851 -4.494133 1.263387 -1.3493226 -2.5277352 4.9458194 -1.3306234 2.4663103 -5.2579217 -1.0870321 -3.968601 -4.9265695 -8.1930485 -1.3480531 8.316146 1.0745759 3.5089712 -3.7238252 -1.1169944 5.0967464 -3.5165448 -6.4447303 -8.585078 -3.4082112 9.610653 -2.9045007 4.509152 1.2514466 5.6993747 6.8422203 3.6738355 -1.9368199 -9.863922 -1.3159733 9.984335 -9.990217 10.803829 5.3885837 -0.3541981 5.3909965 9.557536 -0.9439275 -9.355325 3.855064 11.917825 3.4002445 2.0147257 -1.186832 3.1530335 7.5253177 -2.5398824 -1.9854537 -1.7131732 7.1974983 10.478336 -3.2345629 -2.1090562 3.250338 -7.0012784 -0.3403061 7.072649 -6.469119 -18.285217 2.7549248 -2.6803918 -2.8632321 6.963372 2.3172202 2.870344 -8.018103 -2.1321237 0.52950275 -8.78819 -4.402567 5.5737023 -4.0763154 12.023018 5.700024 -5.724976 -4.8521733 -1.3299277 2.0888803 7.8803954 -1.548918 2.340052 -6.152507 4.0244355 3.5926075 -4.8792915 1.3551385 5.043439 1.333197 -4.571436 -5.080157 7.0645094 -3.6826506 -7.6634865 6.5277166 1.968473 0.25085622 7.772277 -0.3666638 -1.1380237 -2.1426437 -3.2711856 -0.3345229 3.6217756 0.63723695 0.2971241 0.85929763 0.83839667 -10.854179 1.8700144 5.9161825 0.6024162 2.6581395 3.3364835 -7.066943 5.8660827 1.9446518 0.5058646 6.9294086 4.0067234 1.6051489 4.747402 3.2930653 -1.0153376 2.9223106 -3.2853038 -5.144211 3.2128723 -15.585288 -5.2098165 -1.7279994 -10.784393 -2.6525373 4.3298407 -4.1647873 1.1096079 -3.5238113 2.5056767 8.223128 4.854057 -2.7707076 -0.1082635 -1.2510465 2.3707278 -0.38791847 2.0004954 -3.2699 -0.7975322 -6.876379 -4.097483 0.7354707 -1.023245 -3.6768227 2.5906458 -1.309064 -5.571257 -1.2293555 6.8855247 6.174883 2.5370977 1.1254249 -3.6044793 2.0793533 5.221652 -6.0021205 -0.39286292 -4.7313023 -2.5719938 -2.7606595 -10.518767 2.8593228 -7.674939 -0.3788395 -1.2498349 0.2615062 1.8490759 6.1104536 3.580582 -4.6331406 -1.177613 7.3042197 11.002959 -5.215825 6.5250487 5.3837557 -0.7161887 -4.282592 -9.601295 -6.747931 -5.475199 9.375627 7.1803923 -4.5172753 -0.43238446 -0.24142872 6.669222 0.30732325 0.14555645 -0.04212264 11.639375 -4.546998 0.27433908 -7.039622 3.9308293 0.1047432 -2.5664983 4.5330772	Protuboxepin A is an organic heterotricyclic compound that is 10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and a butan-2-yl group at position 11. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is an organic heterotricyclic compound, an organonitrogen heterocyclic compound, a cyclic ether and a lactam.
60960	-0.42427838 1.3681235 -0.80989426 -1.0274231 -0.22971383 -3.3972387 0.5151632 1.3111246 -1.5043485 0.5366161 1.0627444 -3.3051012 -0.10444644 -0.7146297 -1.2198141 -0.78038275 -0.40540308 -0.055087447 -3.6801355 2.8463976 -2.746731 -2.0972178 -2.1172118 -2.546964 -1.0132129 1.8197917 0.24691848 0.4070863 -0.93224514 -2.3111112 -0.091198 -0.6771729 1.4110321 2.477326 1.3904275 0.9245522 -0.7196459 2.5588305 0.055162102 2.928875 -1.3240763 -0.12596478 -1.5579717 0.15354311 -2.6969185 0.63318527 -0.5785964 0.9587013 -1.6034057 1.4777837 0.85846794 0.88966256 -0.8608595 0.9997941 1.4357592 0.52762944 0.2366508 0.6830329 -0.35009193 -1.324641 -0.43796417 -1.6266488 3.2488813 3.0192242 -2.4621253 1.5555972 0.9919603 1.6016349 -0.40597808 0.734131 0.84961677 2.1959877 -3.0088744 -0.65269536 -1.1639788 -0.46580738 -1.0060247 -0.08404648 -0.07418175 2.2425644 -2.0079474 -0.9640781 -1.1936146 2.3229344 1.4029907 -1.7328024 0.017240494 1.8361801 0.97233975 1.0855843 -0.6446279 0.45373026 -1.3104486 1.9629161 -0.88373744 0.95263034 -0.014107347 -0.99836373 -0.92025065 0.7797879 1.9617623 1.3392744 -0.9365248 -0.94253707 -0.59509945 -1.5108106 0.3648869 1.2192677 -0.48254558 0.8566494 0.4771058 -0.97097516 -2.1648276 0.16956934 0.36462322 -1.3387163 1.857225 1.2902827 1.0110348 1.949836 0.25501305 0.084407344 -2.442954 0.0641446 -0.1512608 -0.9843885 2.6988187 2.2439823 0.0093642175 0.06636065 2.6764057 0.2889099 -1.9149446 1.8489147 2.7181156 -0.50081366 -0.90852004 -0.12112814 4.4794593 -0.24733552 -1.3412484 0.20549312 1.5872183 1.8647953 3.734525 -3.1782773 -2.1011107 2.5260448 -2.2312226 1.2635599 0.55556434 -0.0071121156 -2.2586656 0.9950883 -0.28510323 1.0241122 3.499624 1.7214205 1.5287948 -0.3341008 -1.4683024 -0.39205205 -1.1984174 -1.6128374 0.44488245 -2.5362408 3.5899143 1.4251711 -0.23835608 -0.6941934 -0.7481413 0.82447886 1.2969917 -0.37752056 -0.4845079 -0.5856915 5.2124357 2.4007437 -2.724664 -3.378747 2.1229203 -2.0714676 -1.621985 0.05578253 3.3844428 1.4224458 -0.9980037 -0.5497872 1.7621715 0.8872971 3.50557 2.2525942 0.7103938 -1.9923666 -1.7962959 1.1686957 1.0958847 1.0177 0.9043353 -1.0252452 -2.2744079 -0.96717894 1.6299562 1.2264062 0.00047565624 -1.0813448 1.360815 0.3622735 1.2169223 1.4191464 0.8628632 0.87268376 -0.19781125 0.40701133 2.1176934 1.077378 -2.0579646 0.08573199 2.070461 -0.28399333 -0.40494704 1.138122 -1.4556533 1.3644551 -4.6828737 -0.51833653 -2.9675822 0.75395876 -1.9498221 2.0245178 -0.29192466 1.8525136 -2.7269723 -1.0942599 0.8795846 0.80025816 1.3792552 0.08171245 -0.7519981 -0.6124127 1.3001798 -0.55788743 -0.5615714 -3.6135316e-05 0.26663643 -1.8759894 -1.0461376 -1.0884085 -1.807954 0.5441116 2.3639357 2.0721023 -0.2298469 2.2644427 -1.44768 0.8696231 1.7009704 -3.616545 1.0438666 0.75099754 -1.041429 -2.369986 0.18817663 -0.829568 1.1826886 0.03155615 3.2705407 0.9226466 1.9711114 -1.3547122 -1.6932411 0.48984608 1.988121 1.0366898 2.2785587 -0.2741591 -0.6157065 -0.47258472 -1.6597347 -0.89052033 -1.7941335 -0.9333669 -0.8565043 -0.11565781 2.8374813 -1.8527235 0.73685306 0.5513979 1.1934314 -0.892272 3.9711802 -2.45058 2.0901551 -1.7209011 -1.7601061 -3.0714147 -0.7727935 0.3004645 2.7060122 1.7248317	L-cysteine hydrochloride is a hydrochloride obtained by combining L-cysteine with one molar equivalent of hydrogen chloride. It has a role as an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor, a flour treatment agent and a human metabolite. It contains a L-cysteinium.
557497	-0.86576384 2.3893168 -1.8633313 -0.88631845 -0.34096462 -1.7564703 -1.6756375 2.315579 1.1883445 -0.16526073 0.3767366 -2.2990193 0.83372456 4.123898 1.2412138 -0.9946732 1.1012853 0.032850012 -4.4582005 2.3263574 -1.9408594 -1.8217922 -0.5053093 -2.3218899 -1.4273468 -0.7865539 -0.045601964 2.211968 -1.1974031 -2.2389162 0.28453892 -0.0027647354 2.0373907 3.0758247 1.6735079 2.9663525 0.96795297 1.4470304 0.85199726 -0.041075557 -0.23196995 1.7073143 -0.19904861 -2.1803997 -1.3022084 -0.14872225 2.113306 -0.19947448 0.585263 1.2187014 2.0242808 -1.4691586 0.53862506 2.2688124 0.57785976 -1.0744976 -0.07802528 -1.9038777 -1.364108 -0.76516944 -0.6766764 -0.85998523 0.4324885 1.5677348 -2.1893363 1.0347954 -0.59339464 1.8337753 -0.06693047 0.3685475 1.0045063 1.1017295 -2.0769866 -2.3451254 -1.5489807 -0.3893358 -2.5357614 1.5080329 2.565029 3.1006262 0.40931982 -1.6123745 1.4223038 1.7616563 -0.6169232 -0.019553632 0.17627686 0.33739284 1.4568675 -1.5105606 -2.2304351 -0.7888533 0.4735613 0.8254437 0.11266141 1.094703 0.44341135 -0.21281737 -1.8215586 -0.106944725 -0.6839489 -2.1866734 -2.0785625 -0.8728188 1.6016071 -0.74020725 0.5090092 -0.81832004 -0.64849496 0.98935395 -0.4856006 -0.6547585 -1.6366408 -2.107507 2.1188743 -1.2632062 1.9917814 1.0792706 1.1715779 2.6827948 1.5765183 -0.30844826 -3.2926874 -1.5953292 2.3426585 -1.7803357 4.6133776 0.53321725 0.5573212 1.3327155 1.9369674 0.8572378 -4.098721 1.5831026 3.7980986 1.3451124 0.22007158 -1.2171597 4.35929 4.3465624 -0.45634428 -1.4146218 -0.7254976 2.092066 3.53562 -3.3523467 -1.0951434 2.0089176 -2.9602573 0.71273744 1.3113067 -0.30016482 -5.659298 -0.104702845 0.51772493 -1.1606457 3.0394194 0.969874 1.298785 -3.0546756 -1.261133 0.48390287 -2.4026608 -0.9495207 1.0173671 -3.2676477 3.799705 1.5731955 -1.0795302 -0.23062441 -0.49217865 -1.0300606 2.972497 -1.2962093 0.9300628 -0.84170353 1.7439072 1.4981699 0.60038483 0.55436516 1.8069676 -1.2420179 -1.1140947 -0.44312888 2.360285 -1.7193947 -2.8089817 1.4473027 -0.09009528 -0.6241499 4.639807 0.88864446 0.00095656514 -1.1189045 -1.7445757 -1.1683048 0.28237182 -1.9133079 -0.13794234 -1.1815594 0.11409625 -1.7187448 0.90989774 2.2748983 -1.1578754 2.0177994 1.3395494 -1.1952691 3.2036467 2.3622026 0.59245944 2.7466397 0.9836941 1.7297809 3.2351441 0.5946726 -0.40136394 1.2725997 0.44644952 -0.56783503 -0.0012538433 -2.8564425 -3.4634962 -0.30101603 -3.141337 -0.748246 1.6946878 -1.0757041 0.48948476 -2.3512564 -0.45639536 3.4882445 -0.39676028 -1.7281426 0.17614873 0.40354258 0.24522638 0.16966519 0.50260425 0.006286295 1.1938022 -2.1640584 -2.039569 0.26946884 0.42373008 -1.8660533 2.2642045 0.5012723 -0.952779 -0.14790715 2.0954666 1.0447626 1.0677229 -0.24226546 -1.2319362 0.8984348 1.6381546 -2.6120522 0.6096193 -1.9996728 -0.69468856 -1.755153 -2.5489192 1.0097483 -3.0898025 0.39448917 -0.17479907 -0.014944106 -0.19694754 0.13500538 0.49793544 0.841649 1.1621367 3.0456913 2.6147182 -2.2379231 1.027261 1.0883763 -0.39104775 -0.75393355 -1.9224554 -0.77904356 -0.14937589 1.6865668 1.65942 -2.1245518 0.08619982 -0.10261967 0.9647416 -1.1623516 1.4928063 -0.37028784 2.2946417 -1.8261197 -0.31590572 -2.3433678 0.29948825 0.636523 0.69455403 1.2998058	5-methyl-imidazole-2-carboxylic acid is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively. It has a role as a metabolite.
118797969	-3.0809436 9.680463 5.7441263 -0.500964 1.4973857 -24.441437 -0.1774311 -1.5013876 14.373403 6.9982243 -0.46381393 -6.296133 -10.798067 8.101503 5.873043 -4.7017503 7.2566743 -9.409519 -32.03772 14.77371 -5.9701133 -17.291973 -15.594256 -8.398666 -12.3541 3.669057 2.344383 9.716539 0.19977376 -9.18308 2.6606658 -2.9623816 2.9667678 12.460476 23.149635 -0.40695468 -7.2230654 16.009756 2.8796458 -0.5742885 -14.2453375 2.9135745 -1.4831394 1.7067695 -5.773376 -1.0208981 -1.3512727 9.247697 -2.3317213 26.350712 10.5589695 -4.2188544 13.493446 2.229325 18.147476 -0.7440008 -4.259145 12.09226 -4.0569534 -4.1271286 3.5371397 -10.975616 0.94786865 9.686951 -6.211488 0.10608943 5.2518353 2.7924058 -0.5599633 -9.077909 1.4764314 7.1829696 -12.679833 6.1225905 -1.3388478 -7.504575 -21.613611 15.446886 -1.7423469 4.4218836 -11.669095 -8.435304 -6.6012006 6.4128428 5.738648 -3.5548534 12.62389 4.1571064 12.840597 -5.1189165 -1.3856164 -0.6439074 -0.47159263 3.5986402 -3.0374568 -6.75628 10.472899 2.6880758 0.48873585 -2.458185 13.516349 0.91791344 -17.111618 -0.6858527 8.979868 6.768857 -0.41728693 1.2412024 1.7191557 8.9207115 -9.763854 7.982015 3.733619 -4.114929 19.462078 -10.940901 -6.7322874 7.109562 13.1958065 11.454734 13.291772 4.178211 -15.552868 -4.082396 8.743269 -27.122461 21.955252 11.197683 -14.75444 11.537967 0.9323196 2.7468157 -14.828807 20.275875 26.9729 5.4708085 7.0388875 -3.5652857 20.792995 16.562223 -11.473397 1.4148746 7.282695 5.5635996 28.94062 -11.188244 -11.356303 22.77986 -17.441055 3.317261 11.286628 4.601338 -10.962838 5.320743 -0.06830399 8.5996 22.020443 15.314036 26.181425 -3.9878144 -23.558147 1.5861545 -10.990532 -1.4702193 8.46121 -3.401678 35.528683 10.405543 -12.956752 1.1694783 9.942815 15.017854 10.598021 -5.2379766 -3.5739908 -0.32597312 19.279488 15.195815 -6.405081 -4.7595606 -13.899501 3.9009385 -12.171065 -0.5077266 2.788555 -3.198972 3.1881702 -10.32753 5.1819525 -0.0013087541 10.825768 8.444766 1.4427265 7.976232 0.5530257 9.545282 2.3194764 2.68933 5.071825 2.6383195 0.40414163 -1.5288117 7.453237 16.944538 7.6394014 -2.748912 -4.051157 0.3542477 -0.9817257 9.755137 1.2567421 -3.0613234 -9.059715 -7.2684994 -5.6379356 11.520376 -3.6936553 1.2512481 8.037887 -7.100314 -2.701874 -0.6344317 -0.9456109 11.678559 -7.6895547 -11.731811 -13.409402 3.3489776 5.1200676 7.945515 -0.28858912 4.207698 3.061222 1.1594096 -2.2213564 2.4595156 15.404073 -0.29589677 -19.40023 -8.32317 -2.5453472 -2.6340773 0.6273825 -4.488947 10.328126 3.0132446 2.4013498 -9.76428 -4.0906615 -1.406706 4.652813 4.211949 -6.4327846 7.5624824 9.135417 9.989839 1.2948378 -20.612541 -9.011658 3.13122 -8.163996 -8.415208 3.0660627 -3.9632354 4.740065 -6.880769 10.025962 6.660966 13.306207 -4.2327733 -0.13595094 0.5354895 2.0543504 3.378243 21.540783 19.56434 -2.476375 -7.513506 9.42967 7.2130575 0.26068595 -5.4051776 1.1205709 -0.6386833 13.848287 -10.053954 -7.822833 -5.555128 16.11855 5.1311617 7.649373 -5.246649 23.849167 -2.119451 7.8650513 -19.523771 -3.1769497 -3.900648 11.944027 5.88479	Alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAcO[CH2]2C#CH is a trisaccharide derivative that is the but-3-yn-1-yl glycoside of alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. It is a beta-D-glucoside and a trisaccharide derivative. It derives from a but-3-yn-1-ol.
6537199	-2.6244586 2.6410933 2.0212753 -0.122338176 1.9806236 -13.374063 -1.0231541 0.07433674 3.3716407 6.26234 2.1333773 -7.381234 -3.5176847 5.5272894 5.643137 -3.5405648 1.788061 -5.1134143 -17.461727 8.050122 -6.85184 -7.6073985 -6.7861457 -8.42968 -4.5616612 3.674654 0.9790404 7.379449 -5.838201 -6.4580894 -3.453441 -2.5167243 0.53398985 9.528341 9.621987 2.2521307 -7.908004 9.777811 0.9610529 2.207556 -4.5799346 -1.1126413 0.99465925 6.9548864 -6.402084 -1.1880091 3.3210378 1.4792734 -2.785461 12.3835 5.8589664 -0.33421683 9.035924 4.1727853 9.07957 -0.45433158 -4.300268 4.516958 -1.8829385 -2.9869034 1.6803608 -8.6062355 0.53525454 6.727879 -5.0365567 -0.24902041 0.45939434 2.2729409 -1.9731814 -2.61815 2.4535265 1.614833 -5.5878224 1.736173 -2.1125622 -5.1127377 -11.42542 6.0299554 0.53028077 3.1505466 -4.5241337 -3.9648442 -3.1400678 5.1121845 1.1088058 -1.2020917 1.81377 3.5675879 5.616318 -1.2884881 -0.59851134 2.5256333 -0.6118079 3.9257557 0.27936804 -3.2739208 6.658578 -1.0317149 0.8666887 1.4131501 1.1096718 4.1626635 -7.7310605 1.8914343 3.3523977 1.9078466 0.07588777 0.9822104 2.5713093 5.616254 -8.6588955 3.6891315 -1.2172477 -2.6932776 4.580634 -4.0694156 -0.5987132 2.630948 5.654883 8.886138 7.9000382 2.4875808 -7.135708 -5.0483613 5.5843544 -10.9997835 11.816266 4.2165794 -4.586319 6.668386 3.8526573 -0.17082259 -4.419019 10.474155 7.9782662 -0.4092089 4.0550494 -2.0651984 9.553647 7.01738 -7.693761 0.99959266 2.617411 3.854374 18.151436 -3.3785164 -5.8108163 10.416531 -8.487733 1.814332 5.4146 -0.70045495 -4.263835 0.9563515 -0.24438995 3.4395788 6.8644114 5.9947004 12.931091 -2.5500638 -12.982627 1.943905 -6.609501 -0.64953345 4.6650305 -2.5113354 14.774196 6.8215694 -6.667364 0.84772503 5.1468134 7.591271 3.9081283 -0.30743352 -1.7592654 1.2261933 12.752728 9.993516 -3.8366206 -5.709941 -2.7352366 4.0971847 -4.290749 -0.4660193 2.939099 1.359084 -0.7933681 -5.0632906 4.5377116 2.4330812 7.0383387 6.9776616 1.5792363 2.6595545 -3.0474918 3.2338352 1.0225408 2.5039837 3.1965215 -1.2541724 -3.3588364 -6.495582 6.2111716 8.892553 2.2273703 -1.3688602 -1.1871123 -0.48296544 2.9651456 4.497778 -3.0439577 0.076492935 -2.652944 -2.308823 0.011025935 6.0325913 -4.0948 0.35723516 3.0725176 -5.1592464 -3.825947 -0.21208212 -1.9210019 5.7975636 -9.171256 -5.045394 -3.637299 1.8424768 1.4775977 3.889005 2.5863566 4.3966956 -0.30194372 0.87017655 -1.9496112 0.69800115 8.385528 -0.50121194 -7.8219805 -2.866521 0.8080922 -3.9617126 2.0851464 -2.8622262 2.8345437 1.8939598 6.3692427 -7.6438613 -3.1194072 1.1904161 2.596362 3.3741317 -1.8544538 2.576894 1.6987413 3.2257993 3.1934743 -11.498076 -5.0444636 -0.16638124 -0.10683492 -5.7531886 -1.8641084 -3.2861836 0.80287725 -3.1965055 5.398798 3.7960167 8.377205 2.2008777 -1.3668053 -3.1644008 3.0452344 9.193135 10.861045 5.75629 1.2048435 -4.29376 5.3755136 -2.8078713 -4.121054 -4.008393 -3.5092041 1.510355 11.30895 -4.9719067 1.3534588 -1.6454064 10.471543 5.492447 10.031154 -2.371852 10.78131 -1.577736 2.6757789 -7.6908646 -0.108453535 0.37850067 8.760432 2.0866656	Glucoerucin(1-) is a thia-alkylglucosinolate that has a 4-(methylsulfanyl)butyl side chain attached to the sulfonated oxime group. It derives from a butylglucosinolate. It is a conjugate base of a glucoerucin.
126559182	1.7853788 7.9486194 -1.8702643 -2.5203972 1.3390526 -7.3911214 -10.306417 4.4215837 1.9460187 6.6649265 4.1440067 -8.777745 -3.0756564 11.352641 2.6060855 -1.1564027 4.5084586 -0.07765108 -12.579397 4.9304466 -7.035403 -3.3848732 -9.862297 -3.9921966 -5.2939467 0.5580687 -2.0455892 7.4814186 0.008084416 -5.3057284 3.0493515 1.9406965 1.4102612 5.310261 9.144763 -0.66711086 0.5347271 4.3922534 1.8225838 -4.53689 -3.3190296 1.0824293 2.117966 -0.41280746 -3.615096 -1.5119838 3.1318853 -0.88629365 1.9750549 4.138608 5.9068456 -3.46797 4.9161444 1.0097784 1.6052567 0.35369566 -1.1979206 -1.885137 -5.331221 -3.7763493 2.6793232 -3.1649706 1.6258993 5.07069 -4.236237 -2.090475 -0.71960706 3.92887 -0.32733452 1.6865581 -1.5304928 1.6972624 -6.737549 -1.4282607 -0.85496366 -0.35999507 -2.36934 8.058311 4.2471576 4.5885496 -3.2837224 -3.808888 3.0641737 6.364565 0.46449536 -3.1049414 5.2390895 -0.010667682 7.673501 -7.962747 -1.1945938 -3.1437879 0.80162805 -1.2187986 -3.133744 1.9071825 -2.8038487 -0.39853558 -2.1724153 -0.6388852 -0.33111805 -3.4430268 -7.2736597 1.0046796 6.3846574 0.27228484 2.516241 -1.3578994 -2.8051994 6.8356805 -4.284882 -1.004418 -1.4426653 -3.671306 11.544516 -6.095035 1.8384967 2.867705 8.586612 5.594469 4.9981365 -1.7581341 -10.031146 0.5696629 7.131469 -6.5601296 14.830664 3.8076143 -2.4266703 6.3102493 3.6128855 2.5635936 -10.020204 7.275811 12.4689865 2.235232 2.9882448 0.9914683 7.082393 8.283248 -0.08517975 -2.686201 2.6276886 5.869168 7.140499 -1.4845308 -5.720553 10.568079 -9.754715 1.5425304 6.361064 -0.57490987 -10.903317 -0.018830884 -3.1114502 -0.42365855 8.665198 5.4668417 6.084116 -5.568418 -3.6530375 -2.8837998 -10.796197 -3.830892 0.1514158 -7.6256175 14.170879 4.4151583 -2.8801043 -1.5721347 -0.5300001 -2.6545541 7.4220657 -3.7374387 3.1677184 -1.9738072 -0.4799177 0.610515 1.6620256 3.1403208 0.9195213 0.25024778 0.711802 -2.9081721 7.922928 -4.14896 -1.9018192 0.25488752 0.027670056 -1.4590254 10.3785095 -1.2779177 -1.3572081 -1.3356701 -3.1407447 1.3223605 -3.0089893 -4.0513096 1.3545709 1.7489067 6.372425 -3.829591 2.5888736 5.151654 2.1125958 4.514568 2.701379 -5.6537237 5.4679384 4.3149424 1.458835 4.833051 1.7672576 6.4778705 1.6944768 5.895994 3.2594025 1.7125022 -4.3861585 -3.7965724 2.8422391 -15.167898 -3.7196896 -1.2929305 -5.453607 -4.7530026 -1.0544906 -6.517803 2.3136733 -2.354407 -2.431126 2.6830056 1.2658889 -1.7982407 -0.5887019 2.4988182 5.4295373 0.7735835 1.1255112 -2.1671653 -0.5947588 -7.719861 -5.52316 0.6506935 -0.9418179 -1.5011271 1.1070088 -0.25853345 -3.510635 -3.617146 6.2425585 3.7339828 4.5645914 1.3413651 0.84902626 4.5508523 2.5718257 -9.868325 -1.2853532 -4.020463 -5.3125 -1.3658922 -5.584519 3.7920904 -4.874126 -1.7690674 -0.98588276 0.043505862 1.2500901 3.951336 0.07054937 2.218104 0.4728692 0.3615899 10.842174 -3.6812468 3.277083 -3.6144142 -3.53422 -0.6228174 -1.6058465 -3.8798573 0.57438374 1.6460708 1.3855147 -5.7111297 -2.7326756 -2.5679173 0.984977 -2.8905177 -0.61560935 -2.1094449 8.855089 -3.6574905 -0.47196367 -7.445633 1.0517629 0.17943825 -3.5052524 1.3512236	6-de(cyclopropylamino)-6-(2-methylazetidin-1-yl)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a -methylazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
10308439	2.7352676 4.4816413 -2.2805862 -2.5680447 -0.72147495 -3.6450217 -4.834651 1.6198707 -0.0031751394 4.4788704 5.7181573 -7.648922 -0.18156579 11.123363 2.5376716 -1.0787315 8.083803 -0.16556457 -9.416899 4.234741 -4.0986915 -7.195232 -3.3264825 -3.5168104 -3.176413 2.6451747 0.1681676 11.477657 -1.063187 -4.528155 0.5318205 0.42917553 1.3874159 4.998792 5.6624856 2.116637 -0.34448236 4.082 -3.0080864 -0.11711632 -3.9984245 1.16347 7.5496073 -4.0610256 -2.393097 -1.5958015 4.9735413 -2.2880037 -0.4195991 5.4393363 4.59157 -1.6130025 3.3441744 1.1687208 -0.2620908 3.9902961 -1.7827663 -0.33403975 -2.412922 -0.06253099 1.2054894 -4.217212 -1.7749332 4.662488 -1.6342244 -1.9295423 0.5199587 4.4467196 0.7399253 -1.8061386 -1.4649441 2.179624 -2.4431055 -1.0983127 2.6586123 -4.457868 -3.5593045 8.446687 5.9023314 4.708927 -0.8153976 -3.5001502 0.1025821 3.3908567 0.8773915 -3.0341997 3.2320201 -3.0920424 9.375439 -5.7000775 1.7739973 -1.6757785 -1.0400093 0.2065401 -1.1193222 3.0451283 -0.49509114 2.115363 -4.689275 -1.0165348 -0.3838805 -7.905128 -7.9162765 -0.76886904 5.9930754 2.816113 -3.0445442 -6.3490243 -0.9466457 4.750633 -5.8033476 0.08162908 0.937109 -1.736877 6.720819 -4.834068 2.9793634 -0.8095503 2.95768 7.096099 3.3578658 1.9195778 -4.8659678 -3.4148285 6.8374104 -9.488533 6.839818 4.269507 -2.4939137 5.900594 4.225053 1.3880416 -8.27583 0.7688786 8.836446 3.8369763 3.6972659 1.8561578 6.682855 7.8870316 -4.545535 -0.4029339 -1.2349404 4.3149867 4.824105 -5.411729 -4.009889 4.050777 -5.6934776 1.0472085 2.2607634 -2.165389 -9.578548 1.218946 -0.502974 -0.06933288 5.7605243 2.808506 4.1827197 -6.470117 -5.110976 1.0307349 -5.581428 -4.0309668 -1.7152147 -2.6076393 8.443194 3.386746 -3.069684 -2.113489 -0.8926056 2.959533 4.233443 -0.19365199 -1.0214305 -3.0652754 1.7479364 4.876082 -2.8475015 2.1828747 2.1750524 2.1925452 -7.172308 -1.1720802 5.1795206 -0.64795697 -3.303101 0.9828081 0.9814642 2.831899 6.1847763 3.6302712 2.0459356 -3.302855 -1.9719597 0.8875281 3.0961561 -0.6842681 0.52772844 1.0251976 1.6497536 -3.8919752 3.5053697 4.28378 2.3235555 2.2210026 1.025247 -1.5876951 3.2246034 3.9149415 -0.17381662 2.9458404 -0.88940614 -3.1946237 2.3203814 0.71931565 -1.1947554 -0.6983946 -0.6396176 -2.4259088 3.426379 -5.734514 -5.6813674 0.53178847 -3.3371646 -3.813033 0.7736212 -1.382769 -0.71324515 -1.0704238 1.5590845 3.2935522 2.5987248 -2.2789845 -1.9353008 1.6523489 2.3455694 0.79604363 -0.008020639 -4.6979494 -2.6051643 -4.2343545 -5.003129 1.2426356 -1.9431974 -2.033891 1.7672815 3.0585713 -2.3735054 -0.82279193 2.3840675 4.010368 -1.0166891 2.035722 -1.5413449 3.2689672 5.409587 -4.82377 -0.45480713 -3.4777906 -3.813268 -1.9167637 -4.754436 2.7402194 -6.097558 -2.7729878 0.7194624 -1.5723734 2.6278536 1.4283731 -0.55215174 -0.77172095 -1.6333095 6.428013 7.7598825 -1.5029062 0.5423802 0.47191152 -0.80036277 -4.2918673 -7.847658 -5.5436425 -2.1938224 3.078618 2.4141788 -5.6405745 -3.754538 -1.1708759 8.526109 2.6966696 0.69154835 -0.7593989 9.441724 -0.49252576 -0.6018382 -7.904939 2.917884 -2.4824784 0.98618734 5.5784287	3,17-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one is a seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3 and 17 and an oxo group at position 9 and in which the A-ring is aromatic. It has a role as a bacterial metabolite. It is a seco-androstane, a hydroxytoluene and a cyclic ketone.
6443065	8.003569 13.191508 4.8747935 -13.009288 6.24932 -10.381472 -8.248259 8.349651 -14.29654 10.614279 21.727663 -15.4133415 6.0021167 1.8078301 0.26381513 -9.405955 0.5610353 12.919299 -25.125366 1.8171194 -8.031459 -7.4814286 0.15255193 -22.59052 -11.230856 15.122429 -0.15193877 23.722664 -12.640168 -13.926593 0.7054386 -11.270625 -6.3849015 10.405876 22.161528 14.772385 -6.260802 30.122168 -3.236326 11.918186 -3.2602441 -19.66369 -5.5490327 -7.0676217 -22.315275 3.7335446 0.8210356 2.9650898 -2.6225855 8.714949 19.32765 7.0717597 15.89904 8.873522 11.48722 -16.864223 0.40005386 -1.9064418 -2.0565627 -10.396889 -1.2725751 -22.710785 2.8090384 27.161457 10.670946 3.3737915 1.7887119 -4.9261823 11.347656 -12.314741 2.268021 -2.537015 -10.825698 11.205179 -2.4896753 6.924153 -8.3476095 15.783778 6.199582 6.561812 -11.65966 -0.7527583 2.2678726 16.357578 2.7726462 -1.0436021 6.976577 5.908701 27.815079 -14.284013 2.3661628 10.364601 16.682098 -6.3692265 -4.777367 -0.6723208 6.0924015 -0.5471414 11.981045 14.652385 12.373115 8.911893 -9.401373 -1.719837 -22.044388 10.489377 3.5619643 -2.3692908 10.646542 22.847544 -13.746372 6.565804 -23.273531 -5.7357745 5.292569 7.0800486 -10.291438 10.095188 13.805089 19.048454 30.130665 3.659253 -9.07467 0.85087943 13.96849 -43.521797 22.708675 29.322536 -1.6456608 21.433922 24.112345 -17.783617 -10.570783 9.757301 17.267065 -4.0141106 10.607745 4.0925817 28.821726 5.0091677 -12.362793 2.6493433 2.815381 8.888206 25.233927 -32.943127 -6.929968 27.062984 -19.6607 0.8279877 5.902659 -0.09114665 -20.532974 4.3857117 -10.57961 9.326507 6.840967 23.938883 34.049877 -4.49521 -21.194271 10.211312 -12.057962 -14.715327 21.319143 0.75280255 9.263531 22.662186 -10.525462 16.5745 11.460912 21.211973 -1.5438712 4.3215003 -3.5213351 0.039758995 33.356182 8.253111 -20.49388 -22.228281 1.4913276 6.139859 -10.456808 -3.7680438 15.975368 8.396003 -7.4410033 1.3023193 9.758963 16.139969 7.13851 29.346106 -2.6455145 -3.3938105 1.5219569 5.005495 5.3635416 12.815907 9.857492 5.4226427 -12.290893 -0.6921193 6.6650414 4.127884 9.551184 -10.98472 1.0451747 -4.66355 3.4041343 1.3701074 -11.769148 -1.1547691 10.710596 -19.688927 -0.56337047 -2.3647451 -6.2030764 -3.8743234 20.413559 -7.7871456 -8.286191 16.335802 -12.714381 7.6060715 -37.66261 3.809962 -14.882498 -2.9003243 -9.453494 12.741695 7.8861175 7.3379703 -8.159398 -13.129431 5.8531685 1.2307415 25.984316 -2.9852538 -14.573824 -3.7627368 -2.146321 -3.2690837 7.61953 -7.982097 6.2673526 8.371105 1.2480544 -2.029474 -6.586095 20.895681 12.368114 2.756251 0.888503 2.3152142 5.6604495 -6.9786005 14.625932 -14.303932 -16.019283 -11.176874 8.637492 -11.000201 -3.3576608 -11.870569 16.277248 0.557592 6.1827717 -12.43433 16.896433 -7.0702653 -12.014385 -5.357945 5.0936656 3.2440348 3.6626234 28.072685 -5.5998516 -8.648687 16.903528 -9.660557 -8.555276 0.3939627 -11.056042 -1.2526214 18.383802 11.909723 6.3022313 -8.237902 12.468961 11.622555 15.542161 6.9484406 13.173541 -3.820477 13.424778 -11.932624 3.9372976 5.035559 5.9425735 10.047265	1-O-octadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-38:4 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It is a 1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-38:4. It derives from a 1-O-octadecyl-sn-glycero-3-phosphocholine.
129011033	-2.6955624 8.756046 4.5873866 -1.3284156 -0.36589408 -28.789206 2.3834767 0.897096 15.299711 6.6780305 2.0295067 -6.820745 -12.522385 7.587693 7.254825 -6.320701 4.648 -10.662291 -29.729057 15.392824 -10.776507 -19.289923 -14.156731 -8.103482 -11.016677 2.134114 3.7977984 8.589916 -0.9036291 -6.423744 0.37329873 -3.631736 3.3324757 13.157805 20.675074 1.2352121 -6.7263145 13.308431 2.5344129 0.6000551 -13.506395 5.3534093 -0.95423865 3.0565755 -4.6898074 0.25105053 0.88260156 6.636543 -4.2998023 26.326658 10.861606 -3.376608 14.8131695 4.5135813 18.407385 1.8678193 -6.5576954 11.604956 -6.5631247 -3.0878844 7.059273 -8.75205 -0.10923671 5.856997 -10.061021 1.1555146 6.7792835 5.753871 0.36255306 -9.082521 2.3547163 5.1482224 -12.613639 3.7412817 -2.2162335 -10.572484 -24.025408 14.735828 1.4736071 5.5771337 -10.9789915 -11.654514 -7.4781513 3.8718593 6.7204294 -3.6619449 8.035162 5.9834723 10.003826 -2.6831694 -1.4463112 0.031061273 -3.817815 6.162432 -3.730207 -5.73319 14.134294 1.8264242 -0.79887927 -4.1043534 9.883087 -1.469997 -18.509754 -0.084227964 11.044648 4.434734 -3.208979 -1.7153442 2.58038 5.7470665 -13.206753 7.7486277 5.362972 -2.7271664 18.96831 -10.859805 -4.090232 6.5617657 12.68599 12.789831 14.085441 2.9349458 -15.215207 -8.429392 9.676239 -24.155214 22.06069 9.712622 -14.464892 10.20047 1.0338387 3.982688 -14.886049 21.361609 25.675217 6.1569834 9.747138 -5.402495 20.247292 17.230274 -10.937966 -1.0607628 4.2958946 5.656455 29.772465 -9.536015 -9.548401 20.915226 -13.954777 1.6831923 11.643849 3.6872997 -9.608488 1.0975068 1.3705448 7.486451 23.221123 10.516337 23.563553 -4.73146 -23.969332 2.0098538 -11.957983 0.8627237 7.11136 -6.0225625 35.22351 8.951941 -16.772503 -0.5006032 11.914072 14.411206 11.28862 -2.2286015 -3.8705337 0.9912745 17.731087 18.443241 -2.754696 -3.0853999 -11.968151 6.502192 -13.850991 0.36303124 0.9553538 -3.978547 3.0198078 -8.79409 5.3686166 -0.09481851 10.380455 8.94512 4.888806 10.150543 -1.1277356 6.9779 5.124096 1.71469 1.3555696 1.7261776 -1.4742622 -5.213376 9.285318 19.736343 6.8840528 0.42210227 -1.5571878 2.4151201 1.1988668 12.91566 0.033411607 -3.6638465 -10.646641 -4.077219 -4.598472 9.672944 -3.4025497 -2.264859 4.4606442 -6.921496 -3.8589313 -2.0100536 -3.5462134 12.469873 -5.2927456 -13.933652 -10.067497 5.295724 5.554645 6.3080187 -0.033514604 6.818856 3.198763 2.8043084 -1.8793765 1.8942192 14.6510515 -1.7110387 -17.489267 -7.556535 -2.5688996 -2.626533 -1.8485951 -2.978658 9.543639 2.7322373 5.165177 -8.331122 -4.292343 -3.484139 4.552792 5.2888584 -7.60343 7.1831565 5.8122993 10.657083 0.98068553 -19.716017 -6.321805 4.5118976 -7.425788 -8.589219 4.5633645 -0.7169028 1.3937938 -6.264653 7.096638 8.772864 12.839561 -0.9147313 1.5479059 0.4322193 3.328664 5.8798475 21.143839 15.995408 -0.008244336 -9.475723 9.367455 6.9255414 -1.3210392 -4.3555326 1.2092522 1.4074106 15.418392 -13.292536 -5.0542245 -5.5040708 16.737976 4.6762567 11.03676 -8.567061 22.946331 -3.0630062 4.7647595 -19.865963 -4.392691 -5.447105 13.160013 5.0783796	Beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc(2-) is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc by loss of two protons, one from each of its sulfo and carboxy groups. It is a carbohydrate acid derivative anion and an organosulfate oxoanion. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc.
51042627	2.714797 4.058198 -0.056423746 -6.1116962 0.018082455 -4.331867 -5.030787 5.4692936 -3.5203874 4.533934 5.8328366 -6.462975 -0.28986543 3.6336472 1.1387405 -5.550292 4.8241134 4.9161286 -10.455646 0.07954004 -4.600479 -7.758864 -3.34484 -7.7241087 -3.2742305 5.65372 -0.78866917 11.584322 -4.2638206 -6.3456244 0.6370541 -3.6190498 0.53774416 5.0843472 6.1029754 4.1228085 -1.4021287 9.627006 -3.9721968 1.5580479 -3.545884 -2.923001 6.756001 -5.155477 -7.830093 -3.9556236 0.9716784 0.3084179 -0.6984959 5.277622 7.1449494 0.64787924 6.2788415 4.506904 0.26614547 0.07211782 -1.9170297 -0.8574995 -1.2728798 -0.81531703 2.582944 -8.045442 -1.708759 12.476496 3.1572616 -0.801034 0.16477503 1.6925877 2.3907423 -1.4833665 -3.7201538 -1.5701437 -5.3085413 3.9574907 1.739525 -0.83892477 -0.60398173 10.057091 3.4092414 5.323457 -3.4020674 -1.9935331 2.6597958 6.5020742 -0.06386632 -2.2675035 4.229825 -2.6719859 12.283317 -5.66893 3.7231157 1.1225113 1.7403898 -2.0312514 -0.021888845 1.8187348 0.12265958 2.1017046 -1.0612838 3.2488978 1.564894 -2.876721 -6.30568 -1.5640633 -0.12622195 7.358262 1.5028989 -4.3374853 2.6945152 7.3522677 -5.4162292 3.8299484 -5.346199 -2.7922983 7.006012 -3.913659 1.0993309 -0.077771686 5.7937536 11.454054 7.3103023 3.4495656 -7.3583975 -0.86348844 9.349323 -16.112505 7.4724927 7.9577465 0.9499903 7.0467796 8.270319 -3.6589901 -6.4058137 4.31551 11.024885 0.94026 3.1054213 1.7410167 9.066113 4.091503 -5.3596525 0.2966828 -0.028062599 5.247421 9.547723 -12.598398 -6.5333414 7.8589525 -9.459789 -0.5329785 4.8343477 -3.6389081 -10.387259 2.958726 -3.6234035 1.3906361 5.115864 7.210437 10.084346 -5.5442457 -6.567503 1.91036 -5.8218513 -7.9860625 2.9576106 2.464068 11.392101 8.489298 -6.0392776 0.295182 3.0167544 7.1288657 1.1527251 -0.3145784 -2.695054 -3.7858217 8.579217 3.871728 -11.187532 -6.1820335 2.4679964 1.4388434 -8.69564 -0.20471637 6.6809263 5.0587296 -6.6008916 3.8223083 3.8946476 5.9799466 6.1359777 7.2043643 -2.910871 -2.922425 0.042052776 -0.7300524 4.3900843 4.389864 4.3496513 1.899176 -4.104359 -4.547349 3.217935 7.0601797 1.4461776 -4.1050076 3.527907 -1.9275917 3.1903324 1.9614935 -2.2939048 2.2866209 2.963942 -9.460525 2.3849585 -0.72351545 -4.9187965 -0.48072287 4.1335926 -1.9794047 1.5984478 -4.085156 -6.6095824 1.3529547 -13.461752 -0.7489339 -0.0010991544 -0.3586162 -2.6018841 5.0264344 1.2105925 4.653932 0.51586837 -3.267887 -0.58912045 -0.3736986 7.0822678 1.6695126 -3.2795265 -3.5861013 -0.74688923 -4.760803 -4.324904 -0.5765057 0.43502843 -0.58803296 2.6969845 -1.2766843 -6.2874103 1.957442 4.863851 2.9823766 -0.27989757 0.9729588 -1.0662903 1.082976 7.1069503 -6.790132 -4.4571185 -6.097217 -2.5995064 -3.848789 -3.3886013 0.44935817 -0.5380315 -3.3565133 -1.002124 -4.6729054 5.86742 0.30584562 -1.96842 -4.558476 0.17447296 7.9259944 6.758728 4.4829674 -1.7263122 2.435558 1.7545936 -4.1093116 -10.6397 -5.646961 -4.89286 3.6279938 7.127398 -0.41935802 -2.1330886 -0.15642366 10.736068 5.2152834 7.378122 0.86040956 11.761237 0.7325222 0.37115258 -10.699617 6.5835443 -2.6140854 3.6179912 7.5534635	Plakortone L is an organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
91825670	10.084833 22.272953 7.8651543 -11.685712 6.2669654 -24.809433 -6.9554744 18.089539 1.0300767 17.158638 21.35966 -16.283552 1.0678346 7.0014353 5.8142934 -13.477818 6.9620066 4.0902195 -35.755486 10.950652 -21.78537 -18.58637 -17.67657 -22.851423 -18.832373 11.862319 4.8734317 23.851515 -11.571671 -18.56923 -1.0521785 -5.598616 1.0911605 18.411383 25.458326 11.966894 2.266921 25.517529 -1.456136 8.742172 -12.5684395 -7.078431 -4.3008757 -9.419878 -22.623127 3.3742557 7.4157276 1.1855994 -5.3963614 9.546277 26.350014 1.6218545 18.481497 13.810852 19.810158 -10.5937195 2.407797 -2.4490075 -8.415017 -14.495052 5.786934 -17.58207 7.77772 20.610144 1.0263026 -0.16157147 7.815428 0.1902333 8.592358 -2.6560802 2.0679169 5.865657 -21.935675 9.25755 -3.0872443 3.9907029 -19.169897 11.764411 8.67678 6.1565933 -11.633765 -10.3302965 -0.12935755 12.797647 2.9859684 -2.2843215 12.890958 9.113086 22.629333 -13.560765 -2.4047637 2.8966157 12.02239 0.8953404 -8.553969 -0.6853303 15.134207 -1.0579727 8.790933 7.1727824 12.103521 10.658896 -13.711716 -1.7455096 -8.311813 0.9432623 1.5599365 -2.1019924 11.665726 25.996836 -21.303274 -1.8842258 -18.594604 -4.57882 14.271211 1.0932919 -6.1377506 3.1480784 18.00823 19.082699 27.80728 -1.7377442 -23.425114 -0.00736659 15.762601 -34.852257 32.176544 23.590445 -3.5577374 26.308031 19.890867 -5.890881 -18.910072 19.310583 28.414568 -1.0842592 10.471603 0.50649303 33.45087 16.51506 -3.9421232 -5.2347994 5.2897434 19.116207 31.576847 -32.088783 -6.9860425 31.929848 -28.14686 2.0972037 13.980587 0.5387583 -28.046099 3.3107178 -7.394864 6.2519875 18.573864 25.71696 31.489191 -11.755685 -20.603233 6.1586413 -21.98781 -14.853559 14.917037 -11.063149 27.086967 18.227427 -20.987162 3.7940676 9.038208 16.914474 9.789255 -5.426751 0.34960362 -6.378745 30.567104 11.545184 -5.2355433 -11.520411 2.1742253 1.300368 -9.106496 -2.8865938 16.053581 3.213817 -4.796045 -3.4913378 6.5964246 4.8617687 14.28242 21.204802 0.8987076 -4.130077 -6.503487 6.883291 4.9384003 0.16626948 0.88338745 0.17674561 -11.392469 -9.976577 12.976118 17.636187 4.097588 -0.5360981 3.0447176 -4.344859 14.393008 12.066005 -1.2795674 4.1842036 3.9358313 -3.7194195 0.84853923 7.468623 -5.738059 4.1451263 18.325445 -3.0202718 -4.787814 -2.1248102 -12.577719 10.064973 -27.692835 -7.8521094 -7.887185 -1.2158617 -2.3797812 2.0046604 0.10586187 13.714597 -7.0899725 -9.645268 2.988514 1.8024266 25.249563 -6.545857 -5.1908994 -6.7904625 5.6197524 -1.6611317 0.4228862 -8.698998 13.121096 2.4861267 3.4299207 -6.610817 -6.1526785 7.1599016 18.468225 6.6883903 5.4812956 1.5908453 -0.22991273 5.013706 10.832985 -22.630577 -9.926863 -7.9167023 1.2339555 -11.441639 -4.9459863 -5.812537 9.758934 -2.890522 7.640266 0.4109115 15.175079 -8.159015 -3.8043265 3.8695278 14.388144 0.98246944 20.595953 13.472885 -1.8947092 -13.502012 5.8791375 -0.22780034 -1.9168845 -4.551022 -11.64124 -0.4814851 18.794424 -3.7477279 0.3193171 -10.399647 12.483599 1.1231362 20.594704 2.5789435 17.346521 -6.4622316 7.3179708 -17.819012 0.34370047 10.159659 6.8153887 9.5762	(5Z,11E)-octadecadienoyl-CoA(4-) is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (5Z,11E)-octadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (5Z,11E)-octadecadienoyl-CoA.
54671720	0.19953412 3.6341052 -2.7133753 -0.18946227 -2.8437934 -5.4117002 -6.4648767 -0.97226274 3.4607918 5.107196 0.22595966 -1.5351043 -2.2682629 9.390646 1.2427365 2.227094 5.762876 -1.2178402 -8.195846 4.5633726 -4.2272654 -7.2572594 -7.0593243 -1.6575909 -5.2715464 1.8110183 0.3964546 8.057747 0.5059902 -3.5864613 2.188723 -0.99311984 0.11464682 3.3284183 7.933271 -2.5051837 -0.67832017 3.9584422 -4.8400216 -1.6862311 -4.4176292 3.5238173 5.4609833 0.36841804 0.33365178 -7.4109297 2.3810518 -1.5541406 -0.80533296 5.993796 5.28773 -3.8617554 5.273521 -1.8702359 3.7454138 2.3794682 -1.3140869 3.2712107 -1.0671341 1.9623 2.51162 -2.4722078 -3.5347264 6.68781 -2.1713932 -0.9947424 2.5899088 4.8428125 2.4551053 -2.380833 -3.0718112 2.9536612 -2.8825731 0.080756746 3.1557126 -4.305706 -5.0456085 6.356993 2.4095416 4.09307 -3.9838345 -0.45335364 2.090586 2.9985473 1.7566646 -5.5072803 3.8260186 -3.5183017 7.7947593 -3.756703 0.21995962 -0.21776347 -1.1046433 1.9869001 -3.7875857 1.375794 0.4827727 1.0209229 -0.56954634 -2.8429165 1.8441298 -5.67041 -7.1671057 0.5027227 5.680107 2.5016606 -3.3360593 -4.543288 -3.4266467 2.7280078 -3.7121384 0.049927514 2.9835014 -0.655402 5.7932076 -5.1519303 0.102094136 1.152805 5.1633115 2.9510145 1.2510434 1.4221647 -2.7464082 -2.8398554 5.4808383 -8.694179 8.943332 1.8342443 -4.501364 6.2230873 3.4736466 1.8985786 -6.289703 3.3473046 9.61963 1.7607331 3.4619014 1.5954031 3.4872758 6.751369 -2.4420998 0.8777248 -0.63808155 2.4205716 1.8371799 -1.656148 -2.0217946 4.501328 -6.3038883 0.8150816 0.5489995 -1.2809883 -5.9839826 2.4209979 1.914544 -2.816916 6.411186 2.062282 3.1464124 -3.8593798 -6.405274 1.7325703 -2.5995145 -1.8905343 -3.999782 -1.6730611 7.157364 3.1890447 -4.5632944 -2.1620762 0.031753957 2.723582 2.9763768 1.7144997 -3.2512712 -1.6997076 0.14835164 5.4538846 0.13457987 3.3430285 -2.2481341 3.7727234 -5.7837486 -2.4779332 2.1244693 -3.0117755 -0.41904852 -0.5822079 2.8774242 0.5513414 3.57496 3.504554 2.3612967 -0.14037672 1.1492077 0.22357923 2.7309692 0.0346933 1.7645056 3.3668947 2.6471634 -3.1478317 3.0785904 6.7513227 3.5997574 3.3539517 0.037419043 -1.5558202 1.0691789 3.1747196 1.9287971 -1.1794937 -1.4228398 -3.7555852 -1.3180907 4.7185383 1.9796996 -2.0243654 -1.7465997 -2.2051792 1.5019047 -6.073076 -1.0197701 1.6666766 -0.0048624948 -5.0060077 -3.4108589 -0.67482644 0.40059483 1.6297743 0.7272612 -0.8981328 5.550105 -0.004838735 1.2975918 1.4300789 1.5066378 1.678544 -1.1067199 -3.745446 -3.9843447 -4.466969 -3.9323225 0.87863666 -0.008371644 -0.9531653 1.2217404 1.5547087 -0.7076664 -6.7095485 4.5546927 2.1943452 -1.925995 3.9993541 0.8826638 4.349318 4.686987 -4.3557534 -1.191927 2.178862 -4.7159023 0.8559784 -3.458663 -1.9666485 -5.46519 -1.8224157 1.194112 -2.263898 3.5762312 1.4115627 -0.6771765 -2.7704084 -1.6746744 3.0415308 5.330569 -1.7545239 -0.15750912 -1.3314499 -1.3670417 -2.1147103 -8.127629 -3.013509 0.15655267 3.9751203 0.7596736 -6.317469 -7.222515 -2.2134602 6.349165 2.2510939 -0.32718047 -2.669262 9.018438 -0.9838941 -1.3222823 -7.792022 2.3595746 -3.7893672 -0.20929244 4.776268	Mitchellene B is a sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is an organic heterotetracyclic compound and a sesquiterpene lactone.
164825	-3.901911 3.3671317 -6.158714 -2.099703 -0.97700465 -13.468165 -8.772223 5.2659383 -3.9397974 8.101669 11.684001 -11.877936 -0.55777156 7.9228315 6.134132 -6.894947 -0.6200621 0.33428848 -16.385702 5.6958957 -11.199758 -3.3569446 -1.0494529 -7.012443 1.0228758 -4.1426373 -0.43022698 6.821846 -8.936454 -8.304124 -5.9057803 -3.7335224 2.0906854 7.9265223 -1.1509112 7.2677097 0.08170933 2.9745402 -0.5171824 2.297248 -4.21018 1.6214646 2.571828 1.659076 -5.469233 -0.63227266 13.934517 -7.633095 -8.72815 4.0317173 11.85464 3.211285 7.8299427 7.6454086 -0.9987223 2.5697577 -9.281748 -4.26077 -8.166981 -1.4590784 6.437595 -0.5051625 -2.558321 -3.4860897 -6.6896477 4.2690706 3.546196 3.9127905 -1.6562201 4.1913443 5.069467 -2.6367352 -3.8699496 -0.13919023 -5.8874154 -6.190447 -8.32023 6.176322 13.585315 12.690325 3.8297236 -10.748481 -2.514605 3.2998528 -3.8961778 -2.73644 -2.780824 5.546472 8.768409 -0.7186083 -1.0238447 -7.220426 -6.9685535 3.2236135 -1.703356 5.257856 10.27736 -5.379448 -7.9594226 2.9603329 -7.389142 -2.4129508 -11.283833 0.31550202 5.9403896 -2.0230007 -1.4385511 -6.400738 2.5379739 4.387676 -14.030962 -0.4926533 -2.8929675 -6.503097 9.158961 0.49387795 6.3543277 -0.7351693 -1.3259778 11.423137 6.421062 -6.808916 -9.042967 -9.122753 9.753268 -3.332983 9.957898 5.712646 3.3396416 5.1601305 6.308927 -0.6059648 -6.6008234 3.6269374 5.2099314 -0.2998264 5.23202 -9.51009 2.859932 6.029272 -5.2832613 -2.671248 1.1378753 2.2450652 18.276794 -1.2402112 -6.4662666 7.8980274 -3.7848406 -2.89212 12.896792 -10.657856 -8.993267 -4.5244775 -0.9621455 -1.5638785 6.591852 -2.322332 -0.4480099 -2.59724 -0.6372665 -0.788685 -11.086535 2.4717412 8.143795 -9.23573 14.973791 3.7971368 -8.417247 -5.8945613 5.487786 -1.2058481 10.440739 -1.3253937 4.4636803 -0.9291127 10.683612 5.22595 -4.2486453 0.088147655 7.870212 5.7344155 -6.4589877 -3.0876327 1.6041634 1.8215318 -8.216635 6.750492 1.400189 -1.0292723 13.762519 3.2086112 3.7623372 1.5177512 -10.636494 -3.561305 6.746061 0.08651717 -2.0833564 -3.7031908 -3.5373034 -20.079237 5.515203 10.129055 2.8765435 5.2386904 3.3019779 -3.1255362 12.707001 8.831807 -6.400586 10.096319 2.2884324 7.803229 8.090997 1.9931855 -1.816208 2.2249086 -4.5361996 -4.20639 0.3255179 -15.671509 -10.349562 -1.1914291 -8.534395 -4.377853 11.302098 -3.9278514 4.330328 -3.9528265 2.8637538 15.172886 0.89668053 1.9103205 -2.8521864 0.4197948 -1.557908 -0.5012424 0.038639933 -2.2335331 3.5958302 -11.453287 -6.993499 0.9928747 -2.4783566 -2.371933 12.250107 -0.61745316 -6.125011 3.0909896 2.6494727 10.906239 7.2003136 0.25869218 -11.178648 0.5907061 2.7514012 -5.924578 2.99079 -6.9191785 2.86014 -5.8315125 -2.3303692 5.946772 -9.318542 -3.8241854 -4.207702 7.1396723 1.4840848 9.331037 4.8636203 -3.026953 3.2522726 18.416664 15.799344 -7.0675178 8.295385 5.2963347 2.1165574 -2.2296076 -10.701684 -11.461981 -7.9111943 9.0417795 13.360717 -8.270891 8.633954 -1.7828985 7.6104026 1.848996 10.617274 -2.794121 12.597416 -5.4620533 1.5949457 -5.9812307 -0.33101505 4.7221365 8.921529 3.9563525	Tartrazine is an organic sodium salt which is the trisodium salt of tartrazine acid. A synthetic lemon yellow azo dye used as a food colouring. It has a role as a histological dye and a food colouring. It contains a tartrazine(3-).
5464092	4.8708487 7.5671444 -2.5098405 -2.4727857 -4.3408628 -3.918198 -7.9761767 1.131664 -0.8159931 5.961788 7.1241817 -5.1398926 0.5612527 11.977861 2.6534808 0.9965027 12.799291 1.1727467 -7.2842135 5.6691647 -3.9361777 -3.8752773 -7.302804 -3.5240026 -3.654136 -0.6438214 0.26622427 12.789962 -3.2858105 -2.564704 1.6242929 -1.8585968 1.4019244 5.650403 6.2228556 -0.15564212 1.981293 5.7621875 -4.0862465 -1.523169 -4.538754 -0.15739638 8.107203 -3.280168 1.5874065 -3.779418 4.3811464 -5.4890456 -1.9873494 2.8277493 5.036035 -3.452312 3.326901 1.4439849 -2.3818936 7.074739 -5.0204735 2.746233 -2.5360575 -0.7063316 2.6519039 -4.0192747 -5.0459104 10.631479 0.425334 -3.333564 0.62279534 2.4304256 1.662005 0.3779253 -0.24392474 -0.37994623 -0.50737846 -0.14379601 3.9203506 -2.9805055 -2.5757928 12.675087 8.246081 8.015443 -1.3801607 -3.0416272 0.24318624 5.7604446 1.2998393 -5.8296847 0.17708486 -3.9163013 13.072596 -6.2372394 1.6872805 -0.77213174 -3.3190172 1.070463 -2.810643 4.7403965 -3.5819707 0.5431088 -4.557045 0.6927559 1.0365721 -8.80822 -8.865526 -0.28341267 4.4158735 4.175986 -1.4216553 -6.2181554 -1.9493186 3.6246407 -3.5104573 0.008681208 0.08749071 -1.6832298 9.255777 -5.2872787 -1.8036472 -1.8350322 4.0749536 7.3460617 1.3255652 2.3050945 -4.7727365 -0.876053 8.483137 -8.7941885 6.384558 3.4311416 -2.225868 5.969263 1.4536828 -0.5712487 -10.623036 2.2333364 10.57958 3.4440908 2.3308778 1.4570613 5.4543543 6.9930043 -3.992497 -1.4325343 1.6764349 3.9651754 2.9797676 -4.339235 -5.7108493 5.055166 -5.563327 1.4189768 0.87090635 -1.7714283 -9.398914 2.8835678 -0.24596737 -0.025304452 3.8419898 3.9902332 3.281891 -4.317961 -4.2669606 1.1316226 -5.914369 -4.233131 -2.0422618 -2.2941465 10.131373 4.2070994 -3.3320858 -4.0079594 -2.5446377 2.063021 3.4393847 -3.1657326 -1.3194857 -0.30699146 0.92608213 3.265226 -3.5678804 5.5055704 1.3971927 -0.031076238 -7.46931 -1.2009604 6.5337076 -2.5391853 -4.383657 2.3224776 -0.49537528 2.2549493 6.5213075 1.3378346 1.9847964 -1.4744469 -2.5298774 2.3553808 7.0337586 -2.8278604 2.0053039 2.941051 3.915928 -4.4916306 4.034263 4.5041714 3.6528533 2.1507716 2.7754493 -3.3633919 2.6452236 4.1763816 0.47501194 2.1664872 -0.6653707 -4.6909785 3.6605062 -0.43393442 1.6423545 -3.219048 -1.2265993 0.67813486 5.4669824 -5.887956 -3.6240313 -0.65193117 -5.7150373 -4.71196 0.8288933 -2.8134518 1.19162 -0.7312598 2.8950477 0.53430563 6.031575 -1.7823472 0.34887585 2.3308616 0.13049945 1.8055005 -2.2986717 -6.092636 -1.5672828 -7.209551 -6.6307673 -0.1166725 -2.7175708 -2.3879952 0.7198268 2.8312547 -3.1700873 -1.2005211 4.1105647 5.8359146 3.0114095 0.736831 -0.986922 0.95732796 4.8862023 -6.585275 0.65067 -3.6034055 -3.7655125 -1.9070745 -4.8068748 -0.48762834 -8.409418 -3.2297 1.4615575 -1.1771448 3.6771655 3.0991156 0.69709337 -2.479869 -2.46189 10.028809 7.307022 -2.9924855 0.97001886 4.485112 -3.6373224 -4.548861 -14.655154 -5.038191 -7.410508 4.373435 3.1264572 -7.424366 -4.618198 -0.8875148 8.318312 2.730408 0.7692834 -1.6594816 12.61264 1.6208777 -0.58822274 -7.6717973 3.1687102 -3.761685 1.8678435 6.520301	Naloxone hydrochloride is a hydrochloride resulting from the formal reaction of equimolar amounts of naloxone and hydrogen chloride. A specific opioid antagonist, it is used to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose. It has a role as an antidote to opioid poisoning, a mu-opioid receptor antagonist and a central nervous system depressant. It contains a naloxone(1+).
7865	-0.46414703 0.9197927 -0.37709045 -0.07443242 -0.96484303 -0.8345609 -0.70754516 -0.33449623 -0.71987903 0.89900565 2.0450268 -0.99186575 0.6427851 1.9409797 0.28497377 -0.47663972 1.4344834 0.085335694 -2.1849031 1.1764263 0.0635299 -0.5414701 -0.18687269 -0.2103086 -1.600384 -0.75248533 -0.012552358 1.9949888 -0.21413894 -0.8915195 0.0984295 -0.30717784 -0.2223409 1.3174623 1.885125 1.4587628 -0.07390447 0.433127 0.23802763 -0.065191396 0.26882422 0.5470964 -0.47737885 -0.7315701 -0.07941282 -0.20388475 0.72433865 -0.90049386 -0.028712973 0.30537385 1.1825634 -0.5708625 0.6088782 0.26083148 0.17768303 0.489119 -0.9066874 -0.36970565 -0.57448757 -0.4181899 -0.0320144 -0.14424048 -0.29588774 1.5045861 -0.75422513 0.2822012 0.6705355 0.34005374 0.9867884 -0.7232701 0.06675444 0.52523935 -0.68698996 0.48088017 -0.27219748 -0.011237958 -1.6058937 1.2716691 0.29133672 1.5501893 -0.88318765 -0.97323316 -0.06251701 0.7564941 0.05478017 -0.58605504 -0.7543821 -0.58511156 1.3939003 -0.42752913 -0.7297659 0.5436229 0.7994434 0.79934394 -0.29563865 0.3352735 0.5632255 -0.20821127 0.4047301 -0.7086434 0.7027085 -0.69731444 -0.682443 -0.6582499 -0.5500598 0.534981 -0.04557714 -1.4149935 0.32691616 0.76741385 -1.0830557 -0.62233996 -1.6567427 -0.30111352 -0.032092024 0.13341238 -0.09337036 0.87606215 0.20630644 0.049024336 0.7822999 0.119385704 0.44942212 -0.27663937 0.7024376 -2.1561038 1.7364683 0.13059951 -0.72547686 0.5264332 0.62119913 -0.20168887 -1.005282 0.96028227 0.17181942 0.1641072 0.35511765 -0.07968715 1.3133566 1.1321503 -0.14152256 0.15915678 -0.7555708 0.15494373 1.0409129 -1.525536 -0.5852472 1.009493 -0.59373724 -0.4797426 0.18780407 -0.044754043 -1.2078718 0.17640649 0.58701086 0.30437738 0.21453044 0.14947566 1.4695494 -0.75889623 -1.6684855 1.01235 0.091893554 -0.32065988 0.8831812 -0.25173074 1.3026047 1.5445694 -1.3650017 -0.23740818 0.91686565 1.5974405 0.2884963 0.18921179 -0.1931799 -0.3092305 1.0879582 0.50873435 -0.23130344 -0.5691477 0.09596495 0.007655196 -0.6907021 -0.298476 0.36390656 -0.4416112 -1.1727545 0.27414757 0.08825947 -0.25303853 0.5375528 0.5772947 1.1380571 -0.5776323 0.39175496 0.359963 0.85936177 -0.42787692 0.53903687 0.4407148 -0.5946484 0.32849485 0.5114432 0.8881449 0.3809253 0.5542088 0.12078464 0.67714536 0.83990145 0.6373729 -0.37554199 0.15848032 0.25802407 -0.8112158 0.1232631 -0.6548412 0.148469 0.20722789 0.6776005 -0.11096324 0.085897505 0.50231695 -0.4934302 0.45313123 -0.31920084 0.2891902 0.12963954 0.0022541787 -0.3468247 0.14644307 0.43146348 0.9032999 -0.10518929 -0.6202132 0.5177599 0.054244064 -0.33807433 -0.86345494 -0.8763667 -0.728618 -0.5118125 0.25126517 0.22201598 -0.4043305 -0.24772331 0.057688933 -0.3904735 0.35890076 -0.37639734 0.38225117 -0.17095792 0.037885003 0.82244956 -0.03868945 0.20515232 -0.057619177 0.36955315 -0.6092163 0.32875812 0.056532227 -0.38217127 -0.705504 -0.80579746 -0.62063676 -0.17570356 0.12044388 0.62542135 0.5737787 0.43072093 0.020534083 -0.22363794 -0.85173124 0.38199073 0.5152793 0.41634405 -0.11532843 0.48433504 0.5045102 0.5473368 -0.22126867 -2.1554008 0.2207559 -1.9472766 1.0595038 0.8655436 -0.026869416 0.51839155 -0.041354135 0.53280145 0.37850556 0.5749153 -0.21335253 0.99850833 -0.37192625 -0.15330714 -0.16736034 -0.83767277 0.24377564 0.2900584 0.87530947	Methyl formate is a formate ester resulting from the formal condensation of formic acid with methanol. A low-boiling (31.5 ℃) colourless, flammable liquid, it has been used as a fumigant and larvicide for tobacco and food crops. It has a role as a polar aprotic solvent, a fumigant, an insecticide and a refrigerant. It is a formate ester, a methyl ester and a volatile organic compound. It derives from a methanol.
45266559	9.042369 21.526201 5.8614674 -8.98283 6.679395 -28.45791 -9.466802 16.527626 3.1390526 14.431494 23.916653 -16.554049 0.68562007 12.787874 9.547871 -12.03109 8.059046 0.37120423 -35.992275 15.70563 -21.214594 -20.908386 -20.574871 -17.829948 -18.418371 5.79336 5.3046827 22.593836 -8.420331 -16.855278 0.2227158 -3.7122574 3.9133496 15.850635 21.91791 10.088633 6.495333 17.986473 0.947433 2.0380578 -14.400189 1.375323 -2.7922409 -9.132795 -13.365419 0.24844004 12.209262 -4.1243215 -4.6824436 5.955833 25.636484 -1.7050391 14.156844 11.16658 16.141022 -4.641312 -2.4217672 -2.0196545 -9.224424 -11.933907 6.4189577 -10.332196 5.795068 13.481254 -3.133318 0.04184425 9.4942665 1.8886094 6.319037 -0.99838686 3.3329 5.4815173 -19.318403 6.294158 -3.2735968 1.248688 -23.97528 13.509464 10.458445 9.342152 -7.2112336 -11.505226 -0.32933754 8.551677 2.288802 -3.9700608 9.729848 4.1080656 20.301281 -9.981556 -4.467979 -3.7281709 6.0939326 1.9230515 -10.1844015 0.28280714 14.637244 -2.2655277 1.0997162 3.1974967 10.299508 4.1279006 -13.494223 -3.5871384 0.25251317 -0.31279853 0.7456053 -5.3339915 10.135453 20.685297 -18.842619 -6.2390532 -13.787897 -4.5297647 19.630724 -1.8132788 -5.00087 2.1851666 16.017685 16.025263 21.217346 -4.9954233 -22.060215 0.23445675 16.898308 -28.913849 30.869686 19.381824 -3.9666517 21.024809 11.747701 0.53390574 -21.148167 18.19192 27.97722 4.458603 7.986973 -4.321296 26.29101 19.384388 1.2538978 -5.335222 5.5451565 17.713055 28.429256 -25.411036 -5.14618 25.490751 -24.450003 0.19969806 15.46823 -0.055274542 -26.324398 2.3126798 -3.9084318 3.4369037 16.696936 17.926943 22.12952 -13.728345 -14.673351 4.151037 -18.041342 -12.099445 14.28316 -12.63106 29.271194 14.979513 -18.547735 -4.4407606 5.5488267 14.772491 13.025422 -6.8366585 0.44294977 -6.0817547 24.648165 9.333685 0.37363198 -2.0902162 3.3991911 -1.0792441 -12.792743 -6.019957 11.584603 0.6682737 -6.349926 -3.0895798 1.9499491 -0.7535682 17.688066 10.476902 3.740244 -2.5296986 -7.4652596 5.268171 8.587941 -5.5294533 -1.8525624 -0.82017237 -5.723121 -12.402107 10.955755 17.900068 3.235492 3.6576807 3.2252502 -6.119456 16.181837 12.3813305 2.3801765 5.447669 3.1735804 1.7585602 3.109351 11.031703 -2.0500014 6.0203333 9.526705 -0.62145096 0.9149568 -10.117549 -14.283548 4.2794285 -16.646563 -10.371814 -1.9013611 -2.1632617 3.1482053 -3.300251 0.5726052 16.900305 -1.0939641 -7.0393496 0.7988521 0.37683806 13.840506 -4.9803767 -3.958333 -8.179059 6.6285133 -4.4835434 -5.234149 -7.5281796 12.196916 -0.42302752 3.3343549 -4.3099546 -6.9151025 -0.3018378 15.092905 12.16096 9.333498 0.55240965 -5.5326324 7.00945 8.131853 -19.782856 -6.1335864 -9.258988 -0.9569425 -11.76461 -5.5067244 -2.0838456 1.3821435 -2.892048 6.515403 5.415262 10.396223 -3.4584727 0.08004312 3.417938 15.184754 3.0018904 25.095852 2.6963947 1.6714083 -7.682749 -0.2265799 3.4159915 -4.3530793 -6.8892593 -12.68046 6.401718 14.78396 -9.896706 1.0282936 -8.25383 10.750876 -3.0961385 16.249102 1.9931655 15.845632 -6.538769 5.5767193 -17.688366 -4.060217 8.69062 6.959608 10.452174	(E,E)-piperonyl-CoA(4-) is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of (E,E)-piperonyl-CoA; major species at pH 7.3. It is an acyl-CoA(4-) and a member of benzodioxoles. It is a conjugate base of an (E,E)-piperonyl-CoA.
447884	-0.3626059 5.4133005 -1.196676 -6.450376 -7.001719 -10.445402 -9.68596 -1.9584428 -4.3263226 3.3076117 16.253546 -14.323111 5.2952933 19.748922 7.0755754 -4.7119627 8.089041 -1.2043353 -21.968685 9.76791 -4.336783 -7.6915298 -0.5259523 -9.164119 -8.552527 -0.71475387 3.1198087 20.658403 -4.540279 -6.0539846 2.7138014 -3.7847779 -0.4936335 9.603273 13.298137 8.333274 -1.3531008 3.2732346 1.5588206 -0.9910984 4.105609 0.56121194 -5.512377 -10.916233 1.046392 -6.0658526 5.14056 -6.4919624 3.847563 7.5600896 11.801627 -1.0178776 3.1894782 7.6091266 0.83145684 1.2778008 -3.7153401 -3.3072307 -3.2732322 -7.312293 -3.273353 -8.018348 -2.0837173 13.333851 -0.029835984 -1.2692889 6.45078 5.1218796 5.543174 -2.192975 4.7596207 1.8903387 -8.634291 -0.15325707 -4.7809634 -2.874458 -14.536412 16.623777 8.55891 13.94123 -6.774544 -3.0165818 -0.1820579 8.957953 3.8213642 -4.709842 -5.17851 -6.129128 19.200012 -5.359026 -4.1033006 -2.9919734 5.3577867 0.10815331 0.75880194 6.123434 1.833656 3.1060498 -1.1692986 0.6380735 5.1504617 -9.600308 -8.518389 -5.516966 0.86689675 5.494695 -0.81932545 -6.804631 3.051286 2.8959272 -6.067048 -4.1694045 -14.899114 -3.67357 5.6140304 -3.291572 -3.0326364 4.9410305 5.4923205 9.658043 10.319791 1.3389158 1.1828727 0.6187386 9.012655 -18.646816 14.548758 8.830343 -8.393703 5.0375624 8.865237 -1.0019507 -12.375654 6.4504805 11.457121 -0.61313885 -2.3356602 1.0114025 12.800191 10.107311 -6.112302 -2.6966498 -5.3949485 6.346423 12.237619 -18.165089 -2.9398434 4.0685773 -6.734178 -1.8937553 -0.15092444 -1.9048325 -20.006372 8.478444 1.1462147 0.25475 2.8178 7.1653404 9.213607 -10.12783 -11.585796 6.5950603 0.8611747 -9.057904 12.461721 -2.4726937 11.176561 14.226151 -5.697752 -0.984723 0.3683912 14.702472 1.7696313 2.6108785 -4.2713385 -1.9413912 11.378372 8.332491 -7.298942 -6.984716 5.606339 -0.61670184 -10.442697 -2.8977778 5.8115497 -1.8794018 -10.447265 5.2806067 4.222405 6.628573 3.5243638 6.4649525 3.3607419 -5.071834 1.7277218 1.3115723 7.070611 -4.468075 4.4023604 0.80582863 3.2964392 1.0163597 3.1442664 5.243881 -0.48848546 -2.655563 0.015062287 -3.580063 8.096304 -0.27014536 -2.469912 2.7702324 2.7820399 -3.5804796 2.7482598 1.1633055 -0.12719513 4.5149717 2.9126902 -1.9766859 1.3783841 -3.098537 -5.934816 2.4190352 -12.553562 1.3088356 4.340978 -0.88424426 -1.4727504 1.2671084 6.757943 11.690836 0.1918371 -6.26433 3.193069 -3.2164114 -1.1645799 -3.6258304 -5.2819457 -7.059155 -3.0159183 -1.6050485 -0.22265433 -5.36288 2.7113035 3.1251807 -0.49438334 -2.323466 -6.067582 2.707566 0.8534872 4.5945845 6.1861753 1.4544016 -1.8433652 -3.8620524 4.4960356 -4.6166825 -0.7016409 -4.1385574 0.43822098 -7.064795 -6.690651 2.9217484 -3.8928804 6.4764166 3.4864883 1.9359201 3.3222156 2.4916694 1.4926711 -9.499547 0.18058342 6.8950624 8.134996 0.23897335 6.1343517 7.5620427 5.5832376 -3.7408292 -16.5418 1.767714 -12.088469 10.34193 10.892463 -0.12499978 2.1177263 1.475254 8.922362 3.5641022 4.9874573 4.3993807 9.170063 -8.642642 -0.91425985 -8.33913 -3.4241211 0.5275264 1.5811013 7.18203	Stigmatellin A is a member of the class of chromones that is isolated from Stigmatella aurantiaca Sg a15. It has a role as a bacterial metabolite and a quinol oxidation site inhibitor. It is a member of chromones, a member of phenols, an aromatic ether and an olefinic compound.
86583493	-0.13147697 11.428364 4.6072426 -1.900847 3.1229343 -22.880434 2.3340228 4.667491 11.490054 6.969687 4.296424 -6.42229 -9.11743 4.41488 3.272049 -3.977307 4.5456676 -7.4192057 -24.768444 12.952914 -10.824504 -18.736158 -15.01846 -7.732458 -10.727203 2.5093467 3.0423777 9.586771 -1.4298658 -8.967761 1.9342418 -3.2295802 2.1452954 11.171284 18.72658 2.8298001 -4.0264893 13.509052 1.1041639 0.6831064 -11.586993 4.7980185 -2.7145505 -2.4628289 -8.469823 0.90858674 1.2108256 6.4468226 -2.2069674 17.765331 13.295214 -4.220683 12.335041 4.0411654 17.861523 -4.261723 -1.5411909 7.6413145 -7.403706 -6.8704214 5.9279113 -8.227901 5.9605975 8.191852 -5.8758674 2.7018712 7.1068964 2.1281545 2.4302406 -5.9393406 1.8727174 6.822851 -17.255142 5.0527053 -1.7699219 -4.0096097 -21.240221 10.861303 0.9594648 4.0257854 -12.421206 -9.719044 -7.0164332 2.729262 4.9715896 -3.4838495 12.510733 5.984064 13.353533 -3.3194175 -2.7159045 2.6313365 1.160834 4.8569694 -7.2218986 -2.4936292 14.184836 -0.24909893 3.7754297 -1.00527 13.320154 3.9145045 -14.902195 -2.4759097 3.7651393 0.5161126 -1.3305025 -1.8302733 4.576066 11.651499 -13.181339 2.7542198 -1.7662821 0.12092914 17.251326 -7.3451686 -3.899672 3.8250735 11.590013 9.399757 12.849574 3.152883 -17.97939 -1.7486478 8.735012 -22.531998 21.863201 13.049816 -9.58976 13.626371 5.0329213 5.037914 -16.465916 20.538193 22.956293 3.0983486 8.478776 -2.5033247 23.318163 15.459739 -6.050397 -1.706815 1.1565139 8.018275 26.559761 -14.353527 -6.3860483 24.87553 -17.262987 2.368189 11.240528 5.876499 -14.395967 2.2978 -0.02801679 6.5077577 21.321472 15.658563 23.636303 -5.788735 -20.211943 1.7389169 -16.114586 -3.2646847 8.668534 -6.499783 28.807484 9.978733 -17.081753 1.876597 11.586761 15.71565 9.88184 -3.6481655 -3.7794666 -3.62013 21.885086 16.03881 -1.4499638 -5.908316 -8.600849 3.2070181 -10.642313 -0.8778048 3.5389435 -1.4439533 2.990737 -6.5713367 4.427773 0.22255193 9.84744 10.511311 3.8780994 3.9801555 -3.3009164 6.5870914 3.2255113 1.7000418 -0.72287506 2.0419993 -6.6936173 -5.5448294 8.170905 16.846907 7.1959233 1.2407821 -0.7792192 1.8804501 2.494469 11.581291 0.7225206 -4.013956 -7.139232 -3.054439 -6.379667 8.3383045 -4.396754 1.0570674 9.854345 -3.0955164 -3.8736343 -0.01762873 -4.0059648 10.38544 -8.097617 -11.028385 -10.093883 2.5538812 1.6470605 5.898356 -1.9805577 5.610182 -1.6112229 -0.62976134 -0.5321235 2.1676998 14.157273 -2.9589605 -13.422719 -5.828077 0.7067386 0.91916394 0.634041 -6.316395 11.8537245 0.6146057 1.5465811 -5.6512275 -1.613941 -0.95149916 5.6664853 3.4339182 -2.677633 4.5625663 4.827855 8.734057 0.5476872 -18.065226 -5.275475 2.163683 -3.8114476 -7.0218763 3.0715253 -4.275854 7.712615 -5.190444 6.510759 5.7194157 11.613733 -5.171179 -0.6829083 3.7013464 6.5690527 -3.1844385 17.888462 15.616314 -2.8150058 -13.095951 7.1977377 8.612955 2.9093723 -5.4391727 -1.3090953 -1.0749813 12.364069 -11.494349 -2.4547036 -5.0144453 10.471428 0.5781595 10.206432 -6.887464 17.683985 -4.9140444 6.2269664 -17.79194 -6.5099382 0.45266187 9.03504 7.801399	4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(2-) is the organophosphate oxoanion formed by proton loss from each of the phospho groups of dihydrogen 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate It is a conjugate base of a dihydrogen 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate.
70698308	-4.9305696 25.855398 15.035794 0.4400097 3.5413778 -64.78025 6.20182 -1.6462581 40.520275 11.6844225 -4.1462417 -17.414364 -32.10486 26.57868 17.206322 -8.931802 16.825535 -25.210468 -78.98412 36.710056 -17.599836 -45.077015 -34.42413 -15.787399 -32.09774 9.041016 5.514095 18.14819 5.764997 -16.942858 6.0811296 -3.5216436 10.592201 27.479172 56.83831 -2.359051 -15.376182 31.811913 6.5753546 -1.124513 -38.485897 10.221655 -7.1334496 4.598254 -8.715442 1.9007976 -2.973957 21.242933 -2.758569 66.52283 21.415854 -9.478136 30.508204 1.3934989 47.69939 2.015213 -13.146892 28.430721 -12.142013 -5.5850267 11.885755 -24.419897 0.071483076 18.175411 -16.911673 -3.3039305 10.680686 13.931333 -4.35431 -26.830637 2.1388812 15.176731 -25.851713 16.40208 3.3792064 -19.89487 -50.651955 38.618973 -6.3277607 6.9337206 -24.496977 -22.850008 -14.8139925 7.3286104 14.950361 -3.9358568 30.655706 8.90728 22.687796 -13.060403 -2.1951225 -3.7889369 -1.6098715 6.014905 -2.945953 -18.252178 26.728884 10.988019 0.72550535 -11.411335 28.801186 -1.572979 -43.055428 -0.63712883 30.88598 15.568325 1.0259454 6.959559 6.5369277 11.554815 -20.98317 21.04284 16.927416 -8.514238 47.14602 -29.86173 -15.783191 13.431308 34.287052 24.234774 32.159065 10.151497 -39.83453 -11.571637 16.968897 -63.590733 47.68 23.900572 -40.30324 24.402617 -1.8366283 10.541919 -33.597534 47.655468 69.560646 16.584408 19.937094 -10.121991 43.01898 42.501846 -27.661915 1.808332 14.044885 11.046291 70.698296 -19.595852 -26.267538 49.461094 -39.83801 9.025848 32.3979 13.034382 -29.058855 10.038103 -2.759335 23.121527 57.57975 31.422352 60.234825 -13.476025 -55.445168 4.5101314 -24.995005 -1.2033482 18.896547 -7.441122 91.66684 21.70428 -29.667564 -0.84660196 25.315485 34.415123 25.458158 -10.723781 -9.421401 5.426857 37.254826 34.948345 -7.9535956 -2.2795773 -35.926456 8.03621 -31.71679 -1.1347092 4.504422 -13.078826 13.906099 -28.765625 9.101896 -5.565259 19.89653 17.198809 6.150226 22.55725 2.5768313 25.628025 3.7423854 2.919949 5.72474 6.6610093 4.9007044 -3.4172108 17.852661 41.256786 18.985071 -3.7768962 -11.45553 1.381555 -2.140673 27.281094 7.5760193 -7.7588053 -27.29326 -13.682924 -18.315138 25.767838 -6.031616 2.2375135 15.997331 -23.150503 -8.753109 -8.099544 1.4431565 29.730165 -11.297348 -33.166725 -31.779047 6.4803615 18.247322 11.702349 2.7136583 7.930015 12.262846 7.3897443 -9.358896 3.0147238 38.944378 -1.5677613 -43.09255 -19.362688 -13.435347 -8.733549 -3.300845 -4.3994846 28.711195 9.151588 3.6322916 -23.950584 -6.4726233 -6.7297115 9.2348795 10.373306 -21.661875 17.809574 24.566416 29.597504 -1.6973171 -48.652008 -23.562857 12.525041 -25.529322 -19.12133 10.06811 -1.7266796 6.9285254 -14.99897 24.18492 14.106067 27.955557 -3.9535496 2.7377176 4.112428 1.6439918 0.49634758 49.891487 48.172474 -2.5323377 -22.598356 22.791668 19.535843 6.352728 -13.149619 3.9644198 -1.3021008 31.39725 -27.90567 -19.831266 -15.9521475 38.44312 11.861095 10.194518 -16.450079 55.538105 -2.7035615 15.839477 -42.913 -6.615491 -13.306314 25.323168 12.026454	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-alpha-D-Manp is a branched mannooligosaccharide comprised of eight alpha-D-mannose residues arrangedin the configuration shown. It has a role as an epitope. It is a mannooligosaccharide and an octasaccharide.
9556529	-3.72456 8.59327 -4.212719 -5.164705 4.2080336 -9.434468 -16.647041 3.3882394 -2.6509137 1.0021604 10.469238 -9.714037 0.35714406 6.6362734 2.8259728 1.305472 0.8707353 1.1822567 -17.222914 7.8734603 -10.234464 -3.5325103 -1.2729417 -9.577479 -1.656054 0.8288076 -4.0594482 10.349284 -3.1146955 -7.8248606 -4.082039 -4.770143 8.725012 6.369542 -1.2765899 8.762729 4.7650003 4.4466558 1.3332982 -0.28121194 -7.4692726 -3.078069 3.1459472 -4.288665 -4.775527 -3.9355903 11.49132 -10.996991 -4.534355 2.3596551 9.32737 0.704035 11.079525 4.8538284 3.4875913 2.3216658 -6.6563573 -5.17177 -9.790328 -0.30051053 0.6285837 -1.9755814 1.821723 5.2262335 -1.6018677 3.21763 1.8352152 3.4932935 -1.5571389 5.6301875 2.4386244 5.629131 -0.5219377 -0.349315 -5.059401 -1.0254302 -2.9608753 6.3229623 13.463878 9.803056 2.8644154 -6.2419667 1.0976813 -1.3434863 -2.5732722 -3.4127007 1.5981506 4.9660172 12.795509 -0.6297104 -3.1892538 -7.526548 1.9709777 3.7866352 -1.1295658 3.9266558 -2.673061 0.26162213 -9.071561 1.2289331 0.4677942 -0.93178576 -10.046047 -5.118237 2.6502078 -0.21213938 1.741561 -4.156973 2.2838173 6.102251 -4.5084434 -8.674637 -5.6518407 -4.5947633 6.068794 -4.0343122 2.9910989 3.316658 -0.20057094 6.0469837 5.667328 -8.589041 -8.385563 -4.1132107 8.13158 -5.0671554 9.029476 6.950538 2.6006908 3.0930476 4.2725015 -3.4097433 -11.44531 9.238164 9.05362 5.3368196 -0.09710956 -6.2735543 6.9808874 4.654034 2.1358764 0.64901257 1.2264993 0.87942994 12.10146 -14.618417 -3.7878861 9.800735 -10.590127 0.857397 10.538657 -4.8222165 -10.005045 -1.5877037 2.5593662 1.9331805 9.843742 0.84175867 -0.6680346 -5.959399 -2.4072592 -2.3838148 -11.439283 -3.103178 3.9931223 -9.423276 20.413189 6.875748 -6.6685433 -3.0555615 -1.5434779 -2.4755356 12.369358 -5.718806 7.361805 -7.135165 8.533492 -3.24628 -6.446671 -0.110030286 7.8955727 1.504991 -6.394804 -5.997465 9.101981 2.5289757 -11.086647 4.9021335 -2.5935788 -1.3800497 16.581835 1.2645631 -1.7725692 -3.494622 -9.46609 -2.78315 2.3829205 -6.0900364 -2.7395234 -4.602327 1.5165294 -14.031905 5.668504 3.167671 1.8307205 2.1130457 -0.21575183 -3.7794392 9.434325 2.9997387 -6.304191 10.674392 6.772015 4.743318 6.311825 1.1582369 -5.210332 1.3832238 -3.7644475 -2.2890625 7.3723345 -15.169415 -9.265656 -4.0266395 -7.9724746 0.82201815 9.2382765 -12.437315 4.075699 -7.119286 4.8544965 11.861644 4.287112 -0.12947856 -2.48024 2.3762212 -0.13710515 3.014554 -1.9054646 5.5289564 2.7410495 -11.108121 -4.2140827 4.85465 -1.9333512 -3.5390959 10.63005 1.1761876 -9.095451 2.1153903 3.6172855 9.030297 8.5345955 -5.1532927 -9.533936 -3.3815124 5.8037505 -5.4936333 0.7855926 -9.378184 1.4448308 -0.49314645 -4.428891 5.624767 -8.782797 -5.2651415 -3.9042265 2.8583822 2.3604555 6.750909 2.6799207 -3.6956687 4.4479055 12.333296 18.607685 -9.773736 5.2276506 5.5882263 -5.0426674 0.11574109 -11.00756 -10.135836 -7.446006 7.1707115 4.6181226 -0.6350152 6.174224 -4.57928 2.4236674 -2.2804132 6.0261617 6.1202183 4.599348 -9.723119 9.470719 -0.082779706 1.8255072 6.6565886 2.0273554 2.9343123	Oxiconazole nitrate is an organic nitrate salt resulting from the reaction of equimolar amounts of oxiconazole and nitric acid. An antifungal agent, it is used in creams and powders for the topical treatment of fungal skin infections. It has a role as an antiinfective agent. It is an organic nitrate salt, a conazole antifungal drug and an imidazole antifungal drug. It contains an oxiconazole(1+).
4989393	-0.34486896 0.27268216 -0.0038600266 -0.3051461 -3.7675033 -4.639796 2.1704328 2.2148767 -0.24423033 4.226289 -1.1834887 -2.001754 0.53209925 -1.8233467 -0.41980773 -1.0431006 5.0918336 -1.1014328 -4.2890644 2.5978136 -2.9373257 -3.3524208 -0.006262094 -5.872834 -2.0026305 0.9540509 1.7355766 4.2328877 -3.0771723 -3.4022365 -3.1375127 -0.00020106137 2.5267594 5.091761 0.70249647 4.038142 1.1120089 4.617662 0.3763327 6.786075 -3.1079762 0.5439979 0.6610012 -0.5426873 -4.306501 1.2987889 1.9413512 -0.383901 -2.432163 1.6405853 2.0668797 1.6919398 2.2955542 3.2512486 2.7303152 3.6491983 0.48955825 0.7242707 0.6754338 -2.413559 2.6366425 -5.390655 2.438538 3.8519356 -2.2020822 0.58445257 1.9458961 1.5751545 1.7822953 0.29360676 2.3809352 2.878636 -4.427417 0.88947004 -0.5464729 -1.839027 -1.5993438 0.60990113 2.0201604 1.0610548 -1.3303025 -2.9024243 -0.19271901 2.1272368 2.4997656 -2.452862 -0.87484765 4.922362 1.5253106 0.36539924 -1.2628738 0.56696814 0.7803397 2.91006 -1.4253042 0.7560054 0.84926724 -1.6085744 -1.0676553 0.21211895 2.1824455 0.07944718 -2.2050824 -2.0547516 -1.6866671 -0.31133413 -3.000574 2.8806577 1.3677788 3.4478335 -0.97517097 0.32171106 -3.866061 -2.5839696 -0.7298082 -0.42575336 0.31549102 2.2732923 0.26729873 2.441484 0.62070006 0.59616566 -2.5505414 -2.7418087 -1.2141267 -1.5404025 3.138122 3.4035892 -2.1370423 3.2653904 2.2203062 -0.42609626 -4.231545 1.7151945 4.1416154 0.87261814 0.9619985 1.6520586 8.973338 0.28728664 -3.5760477 -0.014896721 0.42929113 4.3195906 5.034473 -7.407182 -3.2600274 3.3155808 -1.8785844 1.9682086 0.7020674 -3.9438028 -4.520323 1.891264 -0.8362215 2.5572042 4.3663435 3.462772 5.5016847 0.13904488 -5.499876 1.2854536 -2.1820283 -2.383236 -1.8838439 -2.6575675 8.160103 4.104966 -2.7723527 0.67235804 1.4164956 2.4434633 3.4280753 2.167752 0.6309159 -1.1726189 7.696553 5.56167 -3.1139126 -1.2141453 3.5926285 -3.4905498 -4.4588156 1.0703379 3.034963 1.5392 -3.9086988 1.5070606 1.1154542 1.6233206 5.9944196 3.2643356 2.766169 -1.0403634 -0.32920572 3.936373 5.0643177 0.98257124 1.2586138 -0.82293576 -5.5915394 -1.072601 2.1414535 4.455011 -2.8130612 -2.0679295 2.8460896 0.13423541 2.1650133 2.510347 2.4471266 2.2431555 1.0181181 -1.4327272 5.0441895 -0.07526409 -5.263241 -1.85763 5.0425735 0.24989009 -0.50388044 1.6489123 -3.399052 4.284588 -6.195861 -2.2870584 -1.3391708 5.2669396 -0.61859405 0.11955689 3.297482 2.4524572 -2.6039667 -0.4800811 -0.37283915 1.8990088 3.1789494 -0.061119318 -3.5178297 -1.3468049 1.0874949 0.6984851 -2.3954093 0.9605329 1.2478713 -3.3044071 0.19617157 -0.24708836 -4.003061 -1.3519852 5.564853 2.7792034 -1.5476322 2.3647602 -2.1412983 -0.48264384 3.6646173 -2.575949 -0.46879813 -0.57150865 0.3917886 -2.7947693 -0.11232415 -1.0053195 -0.7280997 -0.4054393 3.342401 -2.2712529 2.310266 -1.7016978 -1.66026 2.2034957 4.0056987 4.077651 3.5316353 0.57414454 -4.142605 -1.5159222 -4.427699 -1.8028083 -4.7764754 0.98616624 -0.7736535 -2.5902174 1.7272038 -3.7977993 0.49310872 -0.84562075 3.4057324 0.84306 7.180346 -3.4467723 4.27175 -2.6861746 -1.9579809 -5.3397794 0.42126158 2.2837029 7.3410263 2.67948	Iron(III) citrate is an iron chelate resulting from the combination of iron(3+) and citrate(3-). It has a role as an anti-anaemic agent and a nutraceutical. It contains a citrate(3-) and an iron(3+).
5282450	3.432345 8.124015 -3.298265 -5.3495307 -0.50854146 -2.1345937 -9.308072 5.6594653 -4.115562 4.5902743 9.123255 -8.823501 -0.5490179 9.080471 1.6549587 -1.3174133 8.229802 2.9161541 -10.123315 3.3940215 -4.937007 -1.2499799 -7.4770513 -7.4171753 -2.2377727 0.3621729 0.86494124 11.316183 -4.4135003 -3.8630548 2.090798 0.30257988 2.0175428 4.8324447 6.1581526 3.7199922 2.1264212 3.6778765 0.43488723 -2.6721663 -3.0426562 -1.2143481 2.1218636 -4.0628624 -3.5477266 0.059232794 6.7432413 -4.587755 -2.2375844 3.182298 7.31241 0.9581487 3.8087907 4.0951653 -2.026877 -0.6380168 -1.2025657 -1.8075241 -4.576029 -3.3057637 2.8444633 -2.8866196 -1.450926 5.3423214 -1.1807011 2.3117826 0.5363718 1.249181 1.6543667 1.985311 1.4315666 -0.20618594 -4.115496 -0.43643743 -1.687773 0.7166736 -1.8410039 11.045364 8.697405 8.0315275 -4.4277143 -5.538518 1.0544658 5.5862246 2.1192734 -2.2188668 1.1107664 -0.845097 13.24326 -7.3808293 -2.8275297 -4.5669765 -0.22869048 0.087757885 -2.7651799 3.5341532 -0.64770454 -2.2612243 -4.3124204 3.1667597 -0.68899137 -5.3857265 -8.468244 -2.6965737 2.2361026 2.1013746 1.078202 -3.9105408 0.81008697 5.101711 -5.5386915 -1.6247437 -5.025895 -0.43618572 8.332376 -4.3737874 -1.118202 2.1696506 5.618531 9.388787 4.3553205 -2.425236 -6.290452 0.029119873 9.244024 -9.734651 11.35477 7.700969 -1.0403664 6.6563106 7.4169903 -0.6926992 -10.87478 7.55671 12.076292 1.3136387 0.94241905 -1.891362 5.485808 8.027377 -1.0796824 -2.5991936 1.4916551 7.3537455 6.7993364 -7.530288 -4.885893 8.599904 -7.478281 1.2611468 5.8701377 -1.5717275 -10.119729 0.4080158 -3.556094 -0.7142994 4.566525 3.6075516 6.220111 -6.893274 -4.58703 -0.83300936 -10.405934 -5.4086285 5.685214 -7.278404 10.457256 6.2311654 -0.8938971 -2.5083265 -1.7254107 -1.7208929 7.367805 -4.081428 1.5291915 -0.74894106 1.6968108 -0.47091368 -5.877579 1.0284389 5.0460453 -1.169723 -3.4337606 -0.9908403 6.946267 0.3276747 -0.323624 3.2084556 -1.7925541 1.4282376 8.2857485 0.8055339 3.045955 -1.5269002 -5.381122 1.0684303 -1.0395484 -1.632857 0.5024437 -0.09071021 2.6352003 -6.626916 2.026241 3.2576902 1.112298 3.8775446 1.4418304 -3.7179976 3.757495 3.9354436 -1.6675955 5.741919 3.9404085 3.0351546 6.1414795 0.36935478 0.68114525 -0.52725077 -1.996446 -0.13132387 4.079354 -7.41826 -8.498862 -3.1613262 -8.192683 -0.64173126 4.5761533 -6.3379784 0.27798384 -2.754667 -3.4618611 4.4845867 1.8931205 -2.9314785 -1.11229 3.364636 2.5472214 -0.51563334 2.509783 -2.5135489 0.6109304 -8.286179 -6.0538235 -1.4605103 -1.7669052 -0.057198867 5.1160936 1.7721195 -3.802827 5.007391 6.841861 4.46127 8.278192 -0.68407387 -5.561088 1.0841966 6.6671886 -9.628829 -0.011941314 -8.843034 -2.2176778 -3.3996027 -5.310641 5.3532577 -4.938174 -0.072615676 -0.13594255 0.31728026 3.9682822 5.228153 1.5695431 0.44718838 1.6982551 6.3392544 11.645343 -2.481062 -0.12033847 -0.16498904 -1.4173124 -2.268494 -8.562736 -5.653021 -6.772586 3.3754745 5.101655 -3.4096317 2.2886531 -2.8478022 4.8111596 -0.23232555 2.322649 0.0006900076 8.032286 -1.5876992 3.6086528 -6.2232485 1.9977356 1.4209299 -3.0663474 3.462072	Pibutidine is an aromtic ether that is 4-(piperidin-1-ylmethyl)pyridin-2-ol in which the hydroxy group has been substituted by a {(2Z)-4-[(2-amino-3,4-dioxocyclobut-1-en-1-yl)amino]but-2-en-1-yl}oxy group. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It has a role as a H2-receptor antagonist and an anti-ulcer drug. It is a member of piperidines, a member of pyridines, an aromatic ether, a member of cyclobutenones, an olefinic compound, a primary amino compound and a secondary amino compound. It is a conjugate base of a pibutidine(1+).
4886	3.1503923 5.356835 -0.4004925 -4.491639 3.4151907 -1.1453241 -8.412705 4.3084884 -5.657313 2.0715098 5.9238763 -6.1155005 -2.6576908 5.434085 0.18230252 -2.3222551 2.908524 2.7800126 -6.428578 3.232426 -5.7963443 -0.17353983 -4.5902896 -9.109647 -1.5514469 1.0641052 -0.68917155 9.964522 -4.9706435 -3.2997754 2.081365 -0.8347306 0.45437846 4.6199145 2.780303 2.017498 1.0533476 8.058389 -3.503483 -2.1237042 -4.903606 -1.8210528 3.5859728 -1.9207224 -3.1200726 -2.438556 4.8375826 -4.4358926 0.7061255 2.4218996 5.9503207 0.4567327 4.064907 0.109163925 -2.701013 -1.4429277 -1.235313 -2.3123126 -3.7603014 -1.6936375 1.3082091 -3.9415894 -1.8229433 6.844389 2.9133828 0.8399557 -0.5188065 -4.2621593 2.1501465 1.9723084 -0.20448552 -1.4660797 -1.3069917 2.5269954 -1.6731675 0.060013697 -0.94812554 10.1984215 4.4342284 4.1633086 -2.8276153 -4.0213404 1.0229619 2.0955215 0.82414836 -4.0196133 1.695586 0.31518856 12.66973 -3.7519758 -1.3567895 -2.2264729 -0.25689268 -1.5226381 -1.6231233 1.1443292 -2.2845385 -2.2482255 -0.8787809 4.226474 -0.03442388 -1.7680148 -5.2503567 -2.594161 -0.16671307 4.9815755 1.3898927 -3.8874867 0.59231305 6.7736917 -3.4124146 -0.81424624 -5.031487 -0.022614129 7.501971 -3.5741515 -0.90167993 1.9104798 2.53555 6.0422688 2.9980927 0.81573653 -5.5540457 0.9487095 5.226694 -10.543267 7.8498154 7.176069 0.85988605 3.659544 5.5043783 -3.0540261 -7.372591 6.263237 6.1937976 2.9191248 1.0513269 -0.017827045 3.6666207 2.280959 -2.8809142 0.8635088 1.7666444 3.7306924 7.2613807 -6.2933064 -3.0076997 7.360449 -5.27373 1.9701984 5.3729177 -1.3265458 -2.9573796 0.36070883 -3.2342288 1.7781532 3.0545032 3.816814 7.418281 -3.2112744 -5.2686725 -2.1048093 -7.5588646 -3.6796017 5.09545 -3.4531868 8.44811 6.092227 -3.4388754 0.72210604 1.9201689 1.4902458 3.696073 -2.9408302 0.7510841 -2.1606016 3.9541206 1.801018 -8.022789 -3.335366 3.6350327 2.2886376 -4.448998 -0.033616208 4.4585047 2.6378722 -1.3342488 1.9677985 -0.44204026 3.3758614 5.614393 0.5633144 -0.060653716 0.4606226 -3.6500697 -1.4884614 -0.2646278 1.5846286 1.6033458 2.0984032 -0.7116294 -3.7618215 0.8310685 3.2586129 2.027978 0.37388414 -0.8266082 -1.069748 0.06576921 3.3564982 -2.8510287 -0.2736785 2.1393075 -2.5847645 4.1177993 0.5671129 -1.7187356 -2.3327258 -1.7654315 -0.8229488 3.9101222 -4.2229967 -7.071055 -3.9032574 -8.658803 -0.6312855 1.5616698 -1.87357 -0.7916526 0.3887676 -1.3311415 2.673194 0.93163675 -2.2830641 -0.6314782 1.9024701 2.4683292 2.1291032 -1.5979416 -0.6501672 2.7774622 -5.2225533 -2.242985 -1.2301227 -0.29292983 -1.3564477 4.3125367 -0.048656024 -5.318854 3.5615134 4.3567905 2.960848 7.5489216 -0.3852672 -3.9443138 -0.039880633 3.6215239 -6.642673 -2.7086205 -7.1641264 -0.5069434 -2.5528646 -3.8642685 1.1187382 -0.6535542 -1.6221623 -4.1288466 -1.7467245 2.5144238 3.1939523 -1.4624745 -2.7417436 0.8972988 2.0419462 10.336251 -0.7492784 -2.3001876 -1.6138841 -1.680082 -1.117292 -6.744784 -5.718517 -5.4589863 2.233419 5.035833 -1.6211189 2.556296 -3.14203 4.5754833 0.88262635 2.15866 1.1620126 9.053343 -2.3679025 4.3471007 -7.1646686 0.02779308 0.11279404 -0.22658876 5.0896893	Pramocaine is a member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-(4-butoxyphenoxy)propyl group. It has a role as a local anaesthetic. It is a member of morpholines and an aromatic ether.
91846337	-5.3189225 11.434654 6.814414 -1.0878412 1.3359499 -33.618996 4.0774245 -0.8385625 20.20663 7.6891084 -0.52645946 -8.507624 -15.266423 9.201801 8.209744 -4.567294 8.709511 -15.200834 -39.42437 18.724115 -9.483902 -26.291174 -19.166964 -8.9892435 -14.728058 3.7267783 5.3078403 10.195628 2.6040661 -11.03819 3.9936965 -3.37007 5.580003 15.095645 27.701412 1.2092614 -8.554638 17.222511 4.958609 0.7474293 -18.16283 7.492504 -2.7496338 2.1783905 -5.7384443 0.1255641 -1.2472991 11.959135 -2.182487 35.413063 12.535813 -5.0965614 17.111 3.1963217 26.240608 -0.00066788495 -6.1803055 16.778828 -5.824026 -4.1140957 8.2076845 -12.302117 2.6196725 8.967249 -11.075113 0.6147362 8.166271 6.532529 -1.3999414 -12.604543 2.0020926 8.019277 -18.20522 7.0501127 -0.13390115 -10.830668 -28.932638 18.355162 -1.4363508 3.8540003 -16.572021 -12.900704 -9.620125 5.12611 9.62126 -4.359493 15.41671 4.732829 13.936451 -5.578401 -2.4459708 -0.103210635 -0.14278445 7.323397 -3.3196595 -7.621422 15.560887 4.709452 -0.33120137 -6.20886 16.318384 -1.080362 -23.573748 -1.3008754 14.876103 6.305354 -2.6200495 2.3652303 3.2953095 9.2168255 -12.852758 9.942508 5.732273 -3.3768194 24.409344 -16.233406 -7.0268793 9.457808 17.241344 13.776677 15.476109 5.330247 -19.13598 -6.511972 11.587314 -32.469967 27.70537 14.172035 -20.573523 14.534337 0.3143435 8.463811 -21.689222 28.161129 35.678265 7.061358 8.419562 -5.660171 27.837275 23.10133 -13.101769 -0.3319026 6.1122737 8.069999 37.59989 -14.0999365 -13.079239 27.802515 -21.383924 3.3990326 14.677511 6.7679296 -16.870369 7.3594165 0.54724514 9.320062 30.87975 17.027853 33.902283 -7.638967 -31.71566 1.4286921 -15.439135 -1.7517368 10.257872 -4.8800654 46.68456 13.519949 -18.953756 0.30717614 13.582718 18.883974 14.5745 -3.7381258 -5.268126 0.734023 23.685968 22.50081 -5.7290354 -3.605034 -17.435993 3.663135 -16.914242 0.8654745 2.2909095 -5.7471952 4.6437707 -13.633203 5.651638 -1.5975482 12.228324 8.885211 4.6231356 10.735101 1.48091 12.617844 3.2959914 2.261171 3.8716712 3.879448 0.32675844 -3.2822943 9.022276 22.4719 8.309276 -2.0081334 -3.0781894 0.83247054 -0.7444987 13.191188 3.728859 -4.3510065 -12.312079 -6.2739096 -8.4696455 14.741734 -4.7206554 0.051240414 8.890122 -9.94702 -3.3865292 -0.28862843 -2.4421484 16.388828 -7.1824064 -15.659486 -16.341269 5.735399 6.870125 8.689177 -0.15851149 3.9744027 3.6470234 2.270326 -3.8383865 2.7122295 17.849009 -1.3916116 -23.383951 -10.569017 -5.0556073 -2.0547843 -1.007627 -4.7023864 14.158348 3.769375 2.7910702 -12.053763 -4.803404 -3.1373947 6.089081 6.0416145 -10.316981 9.668876 10.459861 14.211116 0.4626494 -24.578869 -10.919886 5.8467917 -11.3558655 -11.185261 4.0567656 -2.2734 3.3614154 -6.8736963 12.089525 9.804643 17.173126 -4.0787764 1.5455374 1.3786036 2.8433092 2.1562836 25.361092 23.937218 -2.9855983 -11.4369545 12.843569 11.456389 0.15928537 -4.286761 4.3620996 0.4278214 16.76829 -15.358366 -9.389313 -6.3227077 20.339432 5.8446326 9.804673 -10.846697 29.77501 -2.848815 7.5679603 -25.99586 -4.49377 -5.946265 14.439782 7.187673	Alpha-D-Manp-(1->6)-?D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino tetrasaccharide consisting of alpha-D-mannosyl, D-mannosyl, 2-acetamido-beta-D-glucosyl and 2-acetamido-D-glucosyl residues joined in sequence by (1->6), (1->4), and (1->4) glycosidic bonds. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a mannooligosaccharide derivative.
4506	-0.17316903 9.341234 -2.6877553 -1.7694709 0.5762776 -6.793724 -8.654425 2.8558176 -2.987276 1.8147178 5.745936 -5.532621 1.2043025 6.225664 2.0842125 -1.0592878 0.59347963 3.1759152 -5.6272254 3.8402503 -5.2171984 -1.5244415 0.25779402 -5.533562 -1.622881 -1.370677 -2.6050558 4.3202815 -2.5589137 -4.1769514 -3.1209798 -1.0386413 3.4112363 2.6824267 -0.30633438 5.5287147 1.1876279 2.0281858 0.07942547 0.67662644 -1.7457573 0.6314763 1.6116863 -2.9474173 -1.1351494 -1.6171609 7.4740863 -3.3862867 -2.2121 -0.46710807 7.5380573 -1.0253079 3.007156 4.045541 -2.8000975 -1.6077331 -1.0622927 -4.892435 -6.0545616 0.8449969 0.16995937 0.9410322 -1.5828485 0.31755877 -0.13861892 2.6361566 0.20157124 3.5648015 -2.6417742 2.7327478 0.57036054 1.2820365 -0.27927667 -0.59468156 -0.68406546 -4.2478967 -3.62471 7.0421166 9.852698 6.171763 3.2838006 -5.826725 1.3946784 2.1367793 -1.1525269 -2.6610098 1.4815062 -1.8455262 7.517999 -2.128079 -1.5359441 -5.9625673 -0.9524995 0.838465 -1.5060633 3.0873308 0.36333776 -2.4659374 -5.9648404 0.34703034 -4.0508595 -3.7408028 -5.0361824 -2.9482327 3.49292 -0.037597284 0.63040054 -5.560827 2.0457377 2.3519106 -4.514611 -4.722699 -3.4612343 -2.0008812 5.9807744 -3.3320746 0.1461815 -0.8105873 1.697336 5.723365 3.1706767 -2.0793989 -7.901551 -4.670689 10.494716 -5.209295 6.7631216 5.1325192 1.053099 1.9576426 2.8402538 -2.8451989 -7.23969 1.5265474 6.39097 4.427644 -0.114133805 -7.2911916 1.4743562 5.7470813 0.23198381 -1.1503949 -0.75867987 5.2519307 9.500169 -3.5007198 -2.0392618 4.7306423 -4.2696395 1.1069176 8.683595 -4.8812103 -11.89274 -0.62828946 -0.82399404 -1.7089338 4.31189 -0.4195461 -0.5407101 -6.423148 -0.3470749 0.43748495 -7.5531893 -0.64449304 4.598518 -3.228247 9.700776 3.5996907 -4.1532245 -5.575323 -0.44118905 -1.5248232 7.149337 -4.3665586 5.868942 -3.5366004 5.5775714 1.4484901 -3.8854795 3.9995558 5.587723 -0.9217579 -6.46087 -3.86151 3.3384955 -0.37573582 -8.105487 5.7233787 -1.0006039 -1.0055734 8.500733 0.6326802 -0.42366427 -3.7408667 -8.983311 -2.1708982 4.583598 -1.5460993 -2.095925 -1.1318587 -0.113968275 -10.452477 2.5714688 3.5593722 1.3441488 2.8605244 1.587811 -4.237265 6.107955 4.0510983 -1.2728896 9.676998 3.0349057 3.876517 6.5216923 -0.5708925 -1.2016437 1.0093061 -2.6727276 -2.7290115 4.079465 -10.69865 -5.486403 -5.2861676 -6.6651707 -1.6931967 11.150469 -6.8249097 2.8140597 -6.327405 0.52487624 9.850277 5.0330257 -2.0542936 -0.8002206 0.5349281 -3.560317 2.0176492 3.423607 -0.54023385 1.4390755 -8.58681 -6.780898 1.7681615 -0.79342675 -4.6904793 6.9825473 1.4654677 -4.710052 3.0491195 3.0500617 7.4744687 5.5938573 -3.289653 -5.792244 -1.2774084 5.9497013 -5.873437 1.1535753 -9.011345 0.06719668 -3.3039289 -6.1783857 4.708646 -8.103289 -2.9330418 -2.209381 1.4016539 2.0983808 5.1229095 3.0702019 0.21056162 2.8843138 10.264095 11.048905 -4.504986 5.6805496 3.6937578 0.101356104 -2.5228312 -8.768173 -8.225818 -5.051907 6.75151 4.664081 -3.751567 2.5334258 -0.5188302 4.338945 -1.0205723 2.9344597 2.566445 6.577233 -3.7864742 5.767162 -2.3489466 2.5377064 -0.7231499 0.99015164 4.26736	Nitrazepam is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (West's syndrome). It has a role as an anticonvulsant, an antispasmodic drug, a GABA modulator, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone and a C-nitro compound.
5283160	4.825555 8.897495 1.2145494 -6.9321566 -2.2687104 -7.4197707 -6.590802 3.978859 -9.190027 6.189903 10.897627 -7.893242 4.089262 2.699542 1.8392406 -5.1323953 4.567097 4.225745 -14.410372 3.6243794 -3.546841 -5.336265 -1.1080873 -9.611729 -5.762612 4.3243456 4.974042 10.386032 -5.7865434 -7.9969735 -0.16275963 -4.1950603 -3.227128 5.9724307 12.509031 7.9087358 -0.51632184 6.9982567 -0.51944065 4.97678 0.1517804 -6.1551523 -0.8518381 -1.0580726 -7.790445 4.485465 -1.1457257 2.3164186 -2.7684674 3.1090636 7.167443 5.6094737 4.739239 5.8094454 1.2135963 -4.1150303 -1.0184 1.4224882 1.8181875 -5.344753 0.5675733 -8.802616 0.6043472 10.46552 2.3024585 1.1053706 3.205277 -0.6371442 3.9434555 -7.3998375 6.0574193 -0.1986325 -6.139752 1.7110535 -2.71934 1.9927721 -4.955447 7.1946483 3.0707088 4.3386354 -4.8575573 -0.029592887 1.7743831 10.320523 1.9586823 -2.7882614 -2.1357608 0.003092438 10.688585 -4.8761725 3.0660174 2.1910646 6.3973837 -1.3314581 -0.4703563 2.0234065 -1.3466538 0.2028181 -0.51560867 3.4177337 4.8809466 1.042831 -6.1310983 -3.0988286 -4.952752 5.1596494 -2.888363 3.2822196 3.2788622 5.2877483 -4.5918145 -0.24197719 -10.33406 -5.12705 -0.6440692 -0.39149284 -7.1436634 7.783214 5.8515964 9.969626 11.617891 0.90296674 1.8204452 1.7925434 6.7510514 -14.821299 8.659887 11.299021 -4.39866 6.79938 9.043314 -3.8963532 -4.9646435 3.044259 8.229889 -5.7997475 1.4456687 0.35212028 13.338035 2.946308 -3.1759982 0.57131094 3.2264318 5.237797 9.028087 -14.979185 -4.759674 7.7224393 -6.4114704 -1.2745432 -1.4006674 -2.166865 -9.91993 3.9954555 0.39767414 -0.9230894 0.8366091 9.044102 13.543719 -1.7663739 -10.549149 6.44024 -0.38505965 -5.5005937 8.382654 0.7547026 5.1083455 9.160011 -2.8140182 5.23822 -0.2166413 10.819678 -0.94116366 2.4917912 -3.5795617 3.3122635 13.286124 4.8338847 -6.8368955 -7.301721 1.7316782 0.8984146 -8.446641 0.2344172 6.5532675 3.75023 -4.757498 -1.4544802 3.3878312 6.462041 3.6615548 11.5269375 1.146461 -3.7531838 4.1500072 5.503832 6.82442 3.3444781 5.7685833 1.6016567 0.8867585 2.8346174 1.736884 0.16314623 2.899422 -4.6946716 0.75268704 -4.715661 4.392955 -1.9986547 -0.6476446 2.6832902 6.3802466 -6.9364157 4.0796957 -2.9034946 -0.43744886 -5.6334786 7.02102 -4.05887 -3.1510553 8.664697 -4.747153 4.037875 -14.129145 4.105011 -7.4301877 0.479607 -4.2432294 6.4472055 3.376023 2.4190545 -0.4134232 -3.793975 3.440109 -3.1906443 6.047674 -3.3239517 -7.2164364 -7.7802806 -3.8807826 -2.0936537 1.5898795 -3.8152575 2.1581147 5.679852 -3.1363058 -0.6186022 -4.5978985 8.726892 7.8430567 1.8975399 0.014415279 3.3297062 2.438187 -5.686662 9.028299 -1.5167283 -8.361845 -4.5812573 4.833067 -6.324382 -3.338142 -3.7067332 1.938281 3.7639883 8.510896 -3.2212098 8.163458 -2.9117522 -3.1593783 -3.125663 -0.5118741 1.9166056 0.75280875 11.805617 -1.5100771 1.9738723 5.988618 -3.63589 -7.7294493 6.3011866 -2.790201 2.5517874 8.465104 5.3967414 0.18498456 -1.7062514 8.201371 7.2051396 6.2823133 1.9195228 5.256206 -2.698912 1.0258427 -3.4309592 0.3898462 2.2649817 3.78411 3.1892438	(5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid is a dihydroxyicosatetraenoic acid (7E,9E,11Z,14Z)-icosatetraenoic acid in which the two hydroxy substituents are located at positions 5S and 6R. It is a conjugate acid of a (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoate.
58590448	-0.3357489 6.7951007 -5.3638387 -3.1069634 0.6138949 -4.1127825 -8.53807 1.8863071 -0.8563332 4.6273375 5.6356745 -7.588228 -0.45302343 10.92954 1.774629 -1.9631613 2.8605492 -1.4295154 -11.203807 4.403826 -5.741902 -3.539703 -2.9891136 -4.2043324 -3.7043967 1.4384815 -0.6672406 7.3103046 -0.4243015 -3.5151792 2.8970623 1.0829921 2.2329226 8.648576 4.9471188 2.481129 1.4531882 2.1688676 0.14097635 -4.30744 -1.2327359 2.5673742 -0.5150446 -4.3049836 -2.676905 -5.3626113 5.8791914 -4.051877 1.9844948 5.5140224 4.4603305 -0.91961926 4.196748 2.4863844 1.6621261 2.2346194 -1.2743309 -1.9620196 -4.3159986 -2.0630896 0.03485546 -1.0188112 0.79793054 3.5202134 -2.6865118 -2.0214906 1.2315183 4.677168 -2.281643 2.9382517 0.02981326 2.8310022 -7.8421693 -2.8294892 -2.4109547 -0.52639437 -5.6644526 6.402047 7.5296535 6.687904 -0.52502143 -2.5214634 1.1678426 2.8031902 -0.711158 -1.8360556 0.8443119 -1.171019 8.600348 -5.0249543 -5.680957 -6.1328373 -1.0676013 0.4038009 -0.7458275 3.0153189 0.5273013 1.3815622 -2.8131142 1.6109347 2.001139 -7.2772756 -5.801894 -0.04775118 4.268884 0.4281547 -0.66631067 -1.2067707 -1.3361989 3.939108 -5.131734 -2.4265966 -3.6810231 -5.1520424 7.7310514 -6.0063396 4.1647787 3.3252723 2.587236 6.3774357 4.09791 -1.7902275 -5.9434347 -0.8165962 7.9725127 -5.201208 12.957448 3.5204906 -3.2689323 4.7185855 5.6146894 1.368146 -10.567452 3.5651817 10.055049 1.9458485 -0.6253798 -0.64316183 5.5905533 6.193597 -3.2186053 -3.1876771 -2.3175468 4.8596983 4.544143 -5.7268057 -5.120471 5.1659417 -10.277029 1.5525223 4.8653126 -2.9722803 -11.054561 3.2047021 -2.121564 -3.1267717 6.029521 2.6145952 1.1876968 -8.511065 -0.9915017 -2.089923 -6.7131014 -2.6842928 1.9029837 -4.0094934 9.402617 4.3918905 -0.9013003 -2.1312866 -1.5365901 -2.4134712 6.6140757 -1.0007455 1.2950492 -4.382544 2.1995041 2.4492955 -0.90580845 0.95749843 3.2764401 0.19251078 -0.7318014 -2.540604 5.566376 -1.8338966 -3.9628563 2.7709756 1.7172174 1.1043552 8.636179 -0.48183867 -2.324469 -2.5796154 -1.865614 -2.2541933 -1.3667921 -3.0438707 1.444747 -0.08727249 5.05204 -5.70382 2.3544934 4.6048346 -0.37958008 3.0031636 -1.4451482 -2.1871161 7.13277 1.569867 -0.9460108 6.5973177 4.112228 5.6370134 3.1115537 7.3782387 0.8814188 4.4590597 -4.2069893 -1.3153255 2.8498864 -14.013061 -5.4277267 -0.9881205 -7.6924105 -2.1572418 4.0655665 -6.2673397 1.5800552 -1.4345398 0.6254386 8.110231 1.4058878 -5.1558647 0.31315297 4.0777893 1.099444 0.7037793 3.060483 -0.95467466 0.5333456 -5.1719527 -2.7736826 0.55540216 -1.0992417 -0.9416566 4.004293 0.8078032 -0.8868224 -1.7116964 2.4237556 4.8625975 4.867548 2.9946463 -2.842672 1.5630709 3.97744 -4.8567214 1.6652442 -4.185398 -2.2120085 -0.7634208 -6.9373035 4.432317 -6.252567 0.48632956 -1.3175627 2.2847688 2.073215 4.132981 0.43009472 -0.405572 1.695896 4.1117134 10.084651 -7.549065 4.9944696 2.2181506 -0.36000776 -0.9737322 -6.0861425 -4.63887 -0.6303592 6.888216 3.5394585 -3.8575814 -0.030261055 -0.6438492 3.0472345 -2.6368606 1.0552375 -1.7024449 6.44921 -3.9573557 -1.3699412 -8.0118885 0.84869033 3.2079313 -2.4793632 2.2722542	N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine is a member of the class of indanes that is 2,5-dimethylindane in which the hydrogen at position 3 has been replaced by one of the primary amino groups of 6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine. It is a member of indanes, a diamino-1,3,5-triazine, a secondary amino compound and an organofluorine compound.
5280804	-3.5235348 5.029343 0.38853014 -2.993331 1.0408735 -17.159634 -3.7675588 3.034473 6.1357417 1.9300061 7.3881917 -11.528341 -4.4680552 15.921542 10.347294 -0.6308196 8.636833 -3.8034964 -22.769318 10.05445 -6.334224 -13.106311 -4.004234 -8.212582 -0.9268031 0.07172403 -0.08816237 9.778618 -2.1411436 -3.7641735 0.2187461 -0.92844725 6.4901686 7.0222726 8.408312 3.8905814 -1.7349197 5.980893 2.8938546 -2.7148588 -5.9924135 2.3390892 -2.3323915 -6.999896 2.2987518 -0.9420653 8.26389 -1.0175267 2.808433 17.40998 8.484869 -0.8807331 6.1471643 4.647831 3.872905 3.128276 -8.840699 -0.5419916 -4.0389624 -2.3364654 -2.1041286 -6.0452323 -1.673105 2.7387013 -3.0803251 -1.6117554 2.4906719 4.23106 -3.12086 2.05169 4.862363 -0.18903172 -3.803722 2.9988475 -2.6629148 -8.364241 -13.201802 16.652407 7.973512 8.145364 -1.6260899 -8.168038 -2.0332303 0.5455971 3.3818164 -1.329558 3.3282173 -1.4240655 13.308442 -6.397636 -1.5140982 -8.226313 -1.1857607 0.40723592 2.343613 -1.3683926 5.308349 2.087114 -5.721604 -0.42053682 3.8602972 -8.567156 -13.5776615 -1.9891664 10.184566 3.7171834 -0.6002658 -2.5341947 3.9422297 -1.4858301 -8.2716465 1.4660926 -0.06242411 -1.1669899 14.223289 -9.1840925 -1.4188498 -0.8828468 7.6560445 11.734767 9.173744 2.0685186 -11.420878 -4.8743286 10.410569 -14.230729 10.508538 8.784339 -11.650032 5.0193877 2.0337343 3.3079977 -12.550202 5.493053 20.640137 8.7146635 0.47291923 -6.2258015 10.13535 13.906075 -7.351971 -2.513865 -0.29764062 7.871746 20.333536 -9.330242 -4.7505717 6.6472025 -11.401228 1.2515604 13.493727 -1.9465337 -19.003487 4.308071 -5.6515503 6.3782153 14.06632 5.2175946 6.897481 -10.4642 -9.46829 1.2847826 -4.642835 -4.74015 12.984687 -3.998735 23.540012 7.2032194 -4.936666 -4.818851 3.1583586 7.290233 10.541181 -4.5348177 0.27341023 0.19688064 9.294849 4.896915 -5.079952 4.187073 -0.6115436 -2.0267453 -14.296534 -3.8762665 4.351623 -4.394551 -3.876543 0.14562741 0.21671803 1.07747 8.861219 1.2727177 1.7173883 4.176771 -8.074148 2.7654064 4.756296 -1.7547542 -2.1731617 -2.3963914 2.2701085 -9.573741 4.9383082 8.019356 0.35293454 -1.5682371 -3.3802974 -2.1980221 4.3926077 5.097041 -1.5612748 5.569222 -3.697582 -1.7547776 2.0017536 4.322246 -2.1805682 5.2406883 0.36050028 -7.654033 0.36715698 -9.371746 -5.4487524 1.5984721 -7.3706446 -6.457858 4.5622873 -2.2441447 4.6936407 -4.828315 4.6863956 10.042008 4.535664 -1.0517708 -6.688563 -1.0134422 2.5481312 1.2394978 -5.999662 -5.657904 -0.81595856 -7.9812326 -6.318552 -0.49154112 6.8224745 -0.5675976 3.9386024 -3.6094608 -3.5039272 1.2057012 2.4532022 8.113589 0.38977972 3.1721566 -0.677599 2.8560157 2.8764937 -13.277471 -0.9953153 -5.2825756 -3.5745082 -8.333407 -4.053706 5.2403507 -7.7602687 -1.8793087 3.0251033 1.9656368 4.5802393 5.24855 5.5244217 -2.45491 -0.91285187 12.628173 16.04436 5.427244 4.8405023 2.2363362 5.51882 0.81524146 -8.580376 -8.827403 -4.613319 5.905592 10.10913 -9.680651 0.8003781 -1.755204 13.386431 4.6062045 1.6823081 -1.4613625 14.499692 -2.091087 4.384781 -10.287065 2.677135 -4.680526 6.078147 5.1232877	Quercetin 3-O-beta-D-glucopyranoside is a quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 3. Isolated from Lepisorus contortus, it exhibits antineoplastic activityand has been found to decrease the rate of polymerization and sickling of red blood cells It has a role as an antineoplastic agent, a plant metabolite, a bone density conservation agent, an osteogenesis regulator, an antioxidant, a histamine antagonist and an antipruritic drug. It is a quercetin O-glucoside, a tetrahydroxyflavone, a beta-D-glucoside and a monosaccharide derivative. It derives from a beta-D-glucose. It is a conjugate acid of a quercetin 3-O-beta-D-glucopyranoside(1-).
101244058	0.53943735 6.2626023 -7.272709 -14.4903 -8.644374 -4.0430374 -8.487546 7.3434687 -5.131874 9.984099 11.933158 -11.574617 10.423373 13.2255945 6.3730984 -12.058649 9.163412 1.8851954 -21.454058 -7.724727 1.6883646 -8.822989 -4.4624434 -14.839156 -3.8535368 -3.2530375 3.83435 26.287302 -8.167214 -11.609837 -2.7179978 0.28989524 4.4650598 4.7219634 12.201131 10.66811 -0.5575663 7.2320805 0.89894545 -0.92219037 9.99894 -4.2427073 1.583945 -15.447556 -11.211537 2.563667 3.9438434 0.107871726 -0.38145372 8.489267 12.885032 -5.420961 11.694183 15.84712 4.797129 -3.9726884 -5.521556 -9.126044 -2.5910068 -8.325608 5.372411 -7.338259 -2.2100573 13.818628 -8.550719 6.1625357 3.8371801 -0.20899339 8.288603 2.811619 8.897023 5.5216694 -15.692598 0.53554994 -5.122564 -0.8568815 -11.680762 8.268304 12.39421 0.3114242 -7.582891 -1.6943523 -1.7176847 8.0079 1.6563134 0.30563575 2.0711424 -6.4919033 12.387531 -6.629883 -3.8672466 3.0026577 12.734174 1.6035659 -0.40311456 2.2690682 8.462829 2.1438282 1.6353028 -1.0000877 1.0509971 -7.531677 -14.493655 -6.747416 -2.0871768 6.3965726 -0.33653712 -5.218137 8.320892 4.829849 -6.190113 1.6633196 -17.83308 -5.2454495 -1.2426063 -6.8450603 -3.498146 4.2796874 8.30269 19.847973 13.80234 1.693759 10.004927 3.7780964 6.237239 -23.926212 14.636325 11.938726 -2.3865333 12.8979435 12.058308 -3.368445 -16.730541 6.0562305 17.22356 -0.5096977 -1.4414439 4.1584916 26.072147 19.020376 -12.634314 -1.2227979 -6.011871 11.311315 12.215246 -33.4412 -5.853204 3.8355546 -21.685087 2.9490578 -3.521305 -3.9582248 -30.830513 11.099975 5.0316057 -4.4762707 9.68426 16.493448 18.741472 -13.91594 -18.805483 7.0464563 -5.2787914 -13.768659 7.5061755 -2.8201132 4.956435 17.03202 -9.53402 1.623247 4.1518826 12.61966 1.0911726 4.327825 -8.12691 -6.3434916 18.148386 12.829453 -9.093973 -5.480841 4.3237944 0.102936655 -13.352547 -3.681716 11.451146 2.6727438 -12.877378 6.267801 -0.020591807 3.0638056 2.4042828 17.744854 5.8008 -6.816421 -1.6663799 -0.17929935 10.61044 -1.2148684 3.5106275 6.5604615 -0.8783793 -5.197579 6.1944757 8.286688 -2.2918198 -1.4269427 3.7963824 -9.707466 7.846685 0.52200526 -8.374766 12.352639 2.9188833 -10.089088 8.705324 -3.7983456 4.2560706 1.4444268 10.193692 -4.255047 0.4443053 7.8950086 -12.287648 5.604706 -21.327812 7.610807 1.1688745 0.5486573 0.84268 -0.86351407 4.625262 9.102102 -3.5388763 -12.169798 4.1794224 1.1786985 3.0796566 -7.8045864 -3.840307 -12.22972 -3.0424464 0.6263914 -4.2925816 -5.4481454 -4.911771 1.7205291 3.233355 0.15684396 -7.4602346 11.540492 5.4563694 2.4071481 2.8228343 0.66669303 1.3041323 -4.975886 10.475516 -9.31896 -2.9378066 -8.8246355 -2.3275976 -18.049793 -10.807826 3.614525 -3.4730034 11.638254 6.84386 5.467999 4.448712 -1.215258 -5.623744 -4.0373564 6.698651 11.31591 3.6110497 7.0580897 2.1265042 6.417267 7.2646723 -2.947606 -21.904915 9.715229 -12.10065 1.8749876 11.400499 -4.346435 -0.79830533 -1.1954345 19.415577 10.936831 10.299049 7.0972495 12.144082 1.8840823 -0.13759294 -12.243129 6.2077374 7.1820006 2.7665594 7.374416	8-methylmenaquinone-6 is a menaquinone whose side-chain contains six isoprene units in an all-trans-configuration and in which the hydrogen at position 8 on the naphthoquinone ring has been replaced by a methyl group.. It has a role as a bacterial metabolite. It is a member of menaquinones and an 8-methylmenaquinone.
102054781	-1.860773 10.497578 4.96587 -2.4497128 0.13920268 -20.010906 1.8590884 -0.34830624 10.618474 3.65641 2.32509 -5.847358 -9.927093 10.101027 4.6094565 -1.1781032 5.5069427 -6.197004 -25.46894 13.287615 -8.124025 -13.534585 -10.40805 -4.8972015 -10.419581 2.134278 0.38628656 8.2487 1.0000943 -5.73357 3.1214793 -2.0386167 0.88505805 9.0047865 18.757744 0.79324484 -4.55336 11.084124 0.08636217 -1.5535018 -10.601929 3.5612745 -4.055913 -2.915872 -4.3308477 -1.5531638 -0.13253441 5.48551 -0.36051977 19.17912 8.662322 -3.428705 9.179429 0.30685213 14.557886 -0.3509848 -2.7547638 8.077949 -6.668571 -3.8374453 2.8928084 -8.217881 3.0653925 9.81481 -5.072168 -0.5643708 4.4179087 4.151457 1.5958824 -5.885349 -0.97374797 5.7491894 -10.8809 5.6995316 -0.14355397 -4.7434745 -16.331142 12.759692 -0.8294258 4.5661364 -9.618695 -6.324723 -4.085024 2.624334 4.687235 -2.172957 9.820952 3.2141855 10.8293085 -3.9245584 -1.9764184 -1.1657003 0.2989732 1.4889324 -1.8478553 -2.3508868 8.444141 2.9885097 3.5302155 -3.1534672 10.906553 0.001846686 -12.454336 -1.9045134 6.363884 3.362349 -0.19682126 0.7620983 1.8122791 6.161955 -8.569936 3.3357239 1.4248574 -2.300443 14.366653 -7.871624 -4.883319 3.9104972 10.010679 5.872261 10.189304 4.260709 -14.323896 -2.3275373 5.3699083 -19.786713 16.875643 9.038827 -11.602862 8.707124 1.479499 3.4330578 -12.331394 16.1138 21.382635 3.9136271 6.672327 -1.2754328 16.72131 13.054446 -8.885738 -0.19014806 2.3449101 4.055469 21.943888 -9.279849 -7.162993 17.745953 -13.691353 3.379596 9.949557 4.607412 -11.880936 3.3136828 -1.790146 7.12267 17.88895 11.673941 19.483316 -5.745096 -16.285238 1.2036554 -9.693274 -0.99642104 6.066109 -3.4279945 28.097153 6.8478374 -11.299029 1.3631688 10.103506 12.816595 7.044401 -2.3751187 -4.021988 -0.40581375 14.596574 11.9696455 -2.7291343 -2.6508687 -10.037057 1.5154021 -9.422261 0.10577274 2.8779144 -3.5315769 3.928665 -5.514648 4.075397 -0.8614057 6.507703 7.890849 3.01875 4.498832 0.93855685 6.454366 3.263927 -0.021376505 0.83035564 1.703575 -0.33206213 -1.0791494 7.634639 14.506218 7.3792076 0.24307168 -3.3327174 1.2350762 0.88082016 9.955094 1.6098819 -2.546099 -8.010201 -3.932778 -6.430364 7.2910194 -1.9818298 3.2729926 7.7374516 -5.6115203 -3.267154 -3.2294443 0.38116497 10.49275 -5.827268 -9.799215 -9.20611 3.4174213 3.8872745 3.241514 1.9886591 4.729194 1.1141206 0.46332726 -1.9418001 -0.065435976 12.005692 -0.84980357 -13.818119 -5.790187 -2.6820343 -1.3366644 -0.3928424 -2.773487 10.626704 2.1136336 -0.59610516 -6.4560003 -1.3413191 -2.5257316 4.0107155 2.9536376 -4.2958927 4.572852 7.205078 6.6463394 -0.18090272 -14.946918 -5.2815566 5.55317 -8.181426 -5.2137165 2.6767135 -0.637576 4.670349 -3.901482 6.195078 3.1651368 8.183929 -3.008966 0.6931418 0.7616028 0.97440016 -2.9222867 16.481037 14.28112 -1.631603 -9.137955 5.715246 5.621614 1.2891394 -4.1229496 -1.4039596 0.9322056 10.192146 -8.8234 -4.2430377 -4.973593 10.840221 1.4114405 3.7106042 -6.493892 16.659101 -4.5928226 3.369898 -14.505816 -4.8933277 -2.7435455 7.3111024 5.5042434	Methyl alpha-L-rhamnosyl-(1->2)-3-(2-glycerylphospho)-beta-D-galactoside is a methyl glycoside that consists of methyl 3-(2-glycerylphospho)-beta-D-galactoside having an alpha-L-rhamnosyl residue at the 2-position. The core disaccharide from the Streptococcus pneumoniae type 23F capsular polysaccharide antigen functionalized with a phosphoglycerol side chain. It is a beta-D-galactoside, a disaccharide derivative and a methyl glycoside.
21594964	3.1166048 4.266562 -0.90260655 -2.1680229 -4.2758613 -4.3580523 -2.745685 -0.8340439 1.4714959 6.422729 2.3948016 -1.6871314 -1.7712848 7.416963 1.0460716 2.0617573 8.633734 -2.6053207 -7.919974 4.445292 -2.5979168 -7.8513556 -7.582465 -1.7171359 -6.536925 0.42588508 2.052463 8.681575 1.2660571 -2.2924228 1.0810162 0.6017411 -0.91960007 3.359845 10.186574 -0.7577162 -0.9912008 4.5844135 -1.6517924 -0.59994256 -4.3214636 1.9388857 6.058773 0.50298184 -0.068709075 -0.7113235 0.35409874 -0.5043592 -2.4368136 5.4589114 5.1946783 -4.3136644 3.8781002 -0.71500134 4.311766 3.9512744 -2.3102696 6.0791407 -1.2476691 0.38212132 3.7219844 -2.2818422 -1.4733639 8.986591 -3.4078314 0.24707174 1.0004318 1.8219266 2.7399755 -4.984189 -0.70688194 3.9984875 -5.716114 0.049193174 2.0435536 -3.01546 -5.9495745 6.49623 2.7296553 3.0196507 -6.1436605 -2.4362273 0.17476799 4.9964542 2.2820222 -4.4103174 3.5022795 -3.7666743 7.0039945 -2.2391336 1.0792695 1.1008403 -1.17839 3.0481353 -3.3004923 0.98309785 0.9315637 -0.64397955 -1.8770721 -3.5022814 5.1340117 -4.5917473 -6.906813 -1.3788658 4.6796126 3.1603024 -5.136104 -3.602828 -1.518897 5.093902 -4.43055 1.0508643 2.304616 0.4030028 5.3820915 -6.5407786 -0.3612461 2.3243797 5.313966 4.20315 1.6787698 1.9103304 -2.1772532 -2.0821967 4.3572273 -9.415251 7.0708222 2.6628416 -4.963612 4.331069 1.1207709 1.8564116 -10.051116 5.225675 8.927821 1.3268049 3.1431959 -0.03788358 7.998515 6.3726544 -3.310435 -0.2457484 0.7089751 3.818305 3.2450812 -4.8375044 -4.1993585 5.869714 -5.8045225 1.1553411 -1.8973495 2.0876186 -5.0280585 2.159119 4.231402 -1.2836148 5.7620673 4.4428415 6.3543077 -3.2865758 -7.614894 1.8878818 -2.8722599 -1.7020868 -4.8108907 -1.1151966 7.5911794 3.780046 -5.445488 -1.7235832 0.17282432 4.1564426 1.6820301 0.18476538 -1.9780258 -1.2177008 2.5774357 5.402945 -0.45012432 1.4770284 -2.1045446 2.0805514 -4.564993 0.5032425 3.0269392 -2.4646173 -2.7026665 -2.450764 1.1291282 -0.21417496 5.359429 4.3444667 3.3623605 -2.3041086 1.5683365 2.7965212 4.2708187 0.10138811 2.4883132 3.4898643 1.9065769 1.3957734 3.392554 4.9955006 2.5691051 1.4233377 1.6472533 0.018518914 1.7655652 4.5900526 1.7843205 0.16396978 -3.551923 -3.7043235 0.92724556 1.886889 0.9536777 -3.5067606 0.70838106 -0.53972244 1.3121377 0.39774668 -1.7130753 2.3530426 -2.1732922 -3.2178562 -4.1103387 1.6824642 0.16016206 3.1713781 -0.40182093 -0.6472194 3.482859 -1.3231537 1.1007884 2.4594932 1.8071162 -0.62652284 -3.3521683 -5.9880533 -2.6897042 -0.32671267 -1.9418948 0.230503 -1.7311577 -0.48398885 -1.5195712 2.0534887 -1.7688044 -2.7495973 2.153348 0.8591419 -1.4768342 3.3540914 2.9201882 3.952593 3.341833 -5.637493 0.18388115 1.5665684 -6.1244736 -0.7864741 -3.09901 -2.605896 -4.5907664 -1.1776394 3.1152933 -0.23485787 4.5720406 -0.5180853 -2.7824998 -0.13470182 -1.5745293 2.3228488 4.279036 -0.18584043 -1.253421 -0.793782 -0.810171 -1.517268 -6.783727 -2.0244384 -1.9262838 0.82058036 -0.32244205 -6.783257 -6.131647 -2.3215992 5.6945033 2.833162 1.1256243 -4.007877 9.131763 2.1647077 -2.4522743 -8.0444 1.0402539 -2.3338919 1.7655929 3.7629437	3-hydroxylubimin is a vetispirane sesquiterpenoid that is lubimin substituted by a hydroxy group at position 3. It has a role as a plant metabolite. It is a vetispirane sesquiterpenoid, an aldehyde and a diol. It derives from a lubimin.
7624	4.150452 4.009351 2.767034 -9.752358 6.356285 -4.155434 -4.3302007 9.428224 -12.023857 6.8228254 8.557834 -14.264044 2.6967738 -6.130981 -3.039962 -6.8408833 -3.0200007 8.43992 -12.989095 -2.741937 -8.800149 -4.760049 1.4864357 -23.301168 -2.437202 15.467863 -0.27550322 12.277708 -8.67567 -8.462553 2.5984566 -6.8901277 -2.8469355 10.211387 9.229518 8.752639 -10.616706 25.17203 -3.7645764 11.09719 -4.0325685 -17.718243 -1.7501895 -3.7652326 -14.581013 0.32282317 -4.5597906 3.6375272 0.19929816 10.200109 9.746999 5.047023 8.640802 9.79369 6.4413924 -13.238266 4.3901124 -3.901806 1.3996925 -5.1277723 -5.4862595 -16.728046 2.1147768 21.154913 13.01586 0.5652839 -3.4853804 -3.6765528 3.3254645 -3.1379771 -2.4299197 -6.7975497 -6.9923344 10.928376 -3.053687 1.1419079 2.5673444 8.973182 3.655542 0.19149938 -10.515795 -1.4562051 0.41147584 11.3435135 3.30052 0.2770362 7.2686157 5.204835 19.453312 -8.888335 5.429583 13.823835 7.92949 -3.6185803 1.1977165 -1.5344423 1.5835866 -0.3571602 12.299729 14.818445 7.92386 7.6798735 -7.070432 1.3689626 -15.137397 10.804643 5.645327 3.6894562 5.1387415 16.235872 -8.326473 11.291502 -14.001857 -4.812164 2.08966 -1.8157263 -2.0910332 7.903376 8.673447 16.183706 19.242998 7.323339 -11.9133415 -1.1891493 6.4436865 -24.029455 10.749667 15.149119 4.499827 10.735975 20.624128 -13.783514 -7.2143893 7.981876 10.590583 -3.3202307 8.760623 4.8982725 20.17643 -2.5779662 -13.906811 3.29099 0.3377352 5.7751107 15.211526 -22.381096 -8.142542 16.936441 -12.4314165 3.51127 5.2124734 -1.2725708 -9.312563 5.7457237 -10.800429 4.3635902 9.146988 15.183869 22.980835 -0.33275402 -14.019878 2.994588 -11.350421 -11.793429 13.253966 4.0132823 8.23005 16.876102 -6.5308447 13.141325 7.605998 14.04799 -2.8662431 2.7179103 -4.1006474 -2.2953749 21.719019 8.158097 -24.238634 -21.744349 2.3271997 3.1919057 -7.875633 2.3418078 12.178017 7.1884575 -3.4053924 2.6369421 8.226161 14.688632 2.9514556 19.509634 -7.4210706 1.3471048 -0.07877454 1.3753256 -0.45440197 11.370685 8.646416 3.7321503 -9.566266 -3.3132281 4.438313 4.2550488 2.875527 -14.344241 1.7815177 1.4793514 -2.484373 0.8348896 -8.863856 -0.05644904 12.269811 -15.5822935 1.6392205 -1.8995917 -13.027747 -1.7900074 12.827321 -6.4235625 -6.6490326 7.9314795 -7.986588 7.6171556 -29.408401 2.5625408 -7.182783 -0.9764822 -9.529099 10.839562 -0.5079729 2.5422196 -9.834637 -7.134803 1.1629164 3.2528324 16.071959 0.63320255 -5.1576405 4.65097 -2.312049 -5.2188163 6.957578 -3.2929811 4.1583943 6.1123304 7.1728525 -4.7365947 -7.3460474 12.67192 9.192337 -3.4662137 -1.0060861 4.337201 1.3436211 -6.25859 8.495 -12.445961 -11.55954 -8.124007 4.0896683 -7.561783 -1.1261 -7.7147126 10.805623 1.2755579 1.7601209 -12.668607 13.3166275 -2.7347891 -8.489696 -7.9091425 3.3228219 3.5045993 1.2999998 16.087542 -8.979889 -6.7799807 13.744452 -8.354964 -9.623533 -4.392508 -6.058145 -4.8667774 13.478341 8.336015 5.4590807 -1.5383961 8.828244 9.421986 12.366058 5.3541574 9.099376 0.7829397 6.9675436 -13.617804 11.296618 0.7815633 7.287965 8.50545	Tridodecylamine is a tertiary amine consisting of three dodecyl groups attached to a central nitrogen. It has a role as a mouse metabolite, a rat metabolite and an ionophore.
72193781	13.281034 26.520927 9.206258 -16.604269 6.5892606 -29.015886 -11.230665 19.843725 -6.651869 21.297953 31.494877 -21.939676 4.451858 6.273781 6.554649 -15.547463 8.064816 9.340596 -43.325943 11.898639 -23.001925 -19.06052 -16.371574 -31.833166 -22.329212 17.27702 6.226513 31.758198 -15.854776 -21.49848 -0.17747709 -9.188201 -1.6336421 20.817852 34.708298 17.555738 0.6063819 34.131653 -1.9492677 13.32166 -11.214997 -16.105953 -6.3517923 -10.092698 -28.23377 4.2619843 5.7769623 2.391367 -7.210696 12.899908 32.97458 6.205001 22.928602 17.813946 22.168869 -16.319645 1.4466889 -1.694192 -7.1321626 -17.008093 4.657061 -24.869534 6.8539453 30.202137 5.270611 0.8610873 7.5649843 0.34326082 11.358874 -10.207457 4.1445527 2.1515162 -24.330687 12.452761 -4.187633 6.6291595 -20.679968 18.006279 11.236114 8.224871 -16.036304 -9.897652 1.999242 21.069502 5.1479607 -2.8053994 12.05171 8.755825 31.073433 -19.953163 -0.03248784 6.4965467 17.89049 -1.663399 -9.687659 -2.7931828 14.348212 -1.3026634 10.679522 13.149393 16.38247 13.157842 -17.245806 -1.7737015 -14.901808 6.2959237 2.7183747 -0.43394572 15.354902 32.184525 -24.585634 1.5704823 -26.031076 -8.36246 15.105061 1.5628436 -11.849612 9.075466 23.724453 26.68039 39.0262 -0.46648934 -23.199808 0.2698236 22.424877 -48.8111 38.426735 33.030567 -5.887326 33.048527 27.390408 -13.360301 -21.805593 21.712494 33.813015 -4.4785132 15.001434 0.7262264 41.17811 17.897797 -6.743512 -4.5759516 7.7762713 21.907534 38.60398 -43.398087 -11.042853 40.88467 -33.089508 0.9877714 14.806365 -0.6352085 -32.6784 4.922224 -11.062575 8.473694 18.2645 32.45055 41.913906 -13.079251 -26.625023 9.899808 -23.551662 -18.991337 23.024897 -8.579728 28.685427 26.886917 -22.593695 8.3953905 9.137864 22.839865 8.119529 -3.361999 -0.20024256 -5.0337825 39.512592 12.877743 -12.681714 -17.32725 2.1400898 3.1902254 -12.360609 -3.2867415 21.46769 5.3116703 -7.1855597 -4.816814 10.335651 11.02157 15.589626 28.761831 0.50857323 -4.616163 -4.70285 11.221163 8.263517 3.4719763 6.372624 2.5580196 -12.882005 -9.029946 14.666926 17.349298 6.8711433 -6.744688 3.9746647 -7.791599 15.330358 9.3231 -5.230494 5.01955 10.792745 -11.202349 2.7322323 4.940909 -6.3697157 -0.20270121 22.572424 -6.6768804 -8.053926 4.7955713 -17.352858 12.066882 -40.612404 -3.5182717 -13.95054 -3.6925957 -6.449443 8.10553 2.2085857 15.560438 -9.083586 -13.271227 3.7855139 1.4508072 33.034367 -7.7899566 -10.991185 -8.814431 3.8377721 -4.4014745 2.5586243 -10.890697 13.245763 7.6873693 2.9109478 -7.2319016 -9.152174 16.604347 23.912106 7.247705 4.6166744 3.1942892 2.1296933 0.9777982 16.802954 -26.490875 -17.014833 -12.214354 3.6488252 -14.70094 -6.9046226 -9.587367 12.092783 -2.3532355 12.441763 -4.284218 21.51205 -9.705926 -8.566868 1.1874007 13.768561 2.778939 17.66523 23.495409 -3.526474 -13.225256 13.048358 -4.160498 -6.9506783 -1.8220425 -15.389241 0.24775577 23.847418 2.6322763 2.0693567 -12.348122 16.649563 6.9979444 23.762056 4.16492 20.210962 -5.9191737 10.695476 -19.382204 3.6080098 9.858219 8.003694 11.352534	(2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA.
21022	-1.6415031 5.631996 -2.668737 -0.473557 -2.989796 -6.084169 -12.160763 -3.6993625 -2.163718 3.0276701 10.768935 -12.969502 0.6913589 21.697992 6.152189 2.153196 8.608426 3.1352956 -11.155811 11.162928 -4.138712 0.025423005 -2.4212685 -10.844343 -3.50548 3.3778954 -3.391827 17.673761 -3.5016046 -0.87961376 6.016402 -2.3892772 5.7880907 8.26922 2.737249 2.158781 -0.37756112 3.2978568 -0.62960804 -3.4966877 -2.9871373 3.1585932 0.21479031 -7.320217 6.2798567 -11.698449 8.542159 -10.118593 4.2101216 3.8893979 6.406585 -7.0528665 4.2005854 4.434105 -0.79460686 3.546109 -3.2240624 -1.7501898 -5.5384274 -2.891869 -6.2434006 -3.178216 -8.800888 10.934835 3.3807523 -7.426348 0.04695549 2.1068697 1.0301318 2.6281514 0.8821744 2.307061 -0.9347869 -2.0892925 0.9800385 -4.360644 -11.006985 17.037025 13.570927 10.212323 -1.0939832 -7.0440545 -0.70772684 5.6294804 4.56612 -4.556413 -1.803071 -7.8637795 21.514668 -8.931519 -2.9676614 -4.7478456 -0.3330714 -0.6465375 0.5690873 6.5552754 -0.08912184 0.9923923 -1.2748301 -0.42797422 1.2528899 -14.170104 -11.189697 -3.228659 6.0055294 4.9586267 0.08980176 -12.661132 -0.020253837 9.195659 -3.9740417 -2.6194673 -6.0134063 -2.3582776 13.21783 -6.2379456 1.3792995 1.6719056 6.044273 6.672675 6.0868564 1.3834465 -5.3507853 0.26647627 13.971611 -16.429615 14.111361 7.030895 -4.913487 8.1556635 5.9929013 -0.051951483 -15.478018 4.9149237 15.935207 8.238745 3.2133138 1.77209 6.652536 11.716773 -8.617186 -1.6256334 -1.4818386 5.18026 7.34503 -7.9985814 -4.7846766 3.0714123 -6.0025816 6.3325434 4.1198115 -2.3825495 -17.272984 1.981832 -2.7284105 3.270395 9.749521 1.1920073 6.031019 -10.262113 -11.139721 0.9957156 -9.911673 -3.7674017 5.739987 -7.4374623 10.738377 8.520597 -3.848955 -2.969252 -0.24107815 1.9930456 6.734682 -2.4847705 2.218908 -2.5428283 0.6774145 10.633581 -7.0309095 3.6333838 5.124864 1.7152066 -6.802211 -5.268186 9.156928 -7.928692 -5.5329995 5.5767064 0.49731052 4.9651556 4.380407 -1.6943446 5.0438843 -2.6690242 -6.423122 1.4065468 2.1553676 -4.8376865 2.7961593 1.4530232 9.490786 -5.3634057 6.2773156 3.9377675 3.2800922 3.1490488 -2.2487612 -1.5189385 1.1213336 6.038789 -1.0975609 4.385902 2.5978332 -1.7409186 7.708468 3.2452466 0.89614683 1.9831427 -2.8069534 -0.54741853 11.468424 -11.469776 -6.877351 -1.618865 -9.106793 -6.5215845 7.9890623 -5.0387397 -1.7556983 -5.379087 4.488456 8.424936 2.6365867 -5.9750595 0.6514989 4.267878 -0.59289855 3.0815122 -0.3459993 -0.987606 -0.4343986 -10.663398 -5.928292 0.50986016 -2.5187826 -2.8623626 7.225588 1.4841135 -2.0003977 0.07010262 2.2042112 8.018449 9.063314 -0.015688464 -5.123085 0.68307376 5.2681303 -10.006686 1.416866 -7.406555 -6.2326155 -6.070271 -8.839318 3.7609394 -12.785619 -1.7841581 -4.791628 1.0551683 2.6988502 6.735796 0.9477169 -6.823018 0.5850395 13.782415 12.325632 -9.268275 3.4961753 3.6838198 -1.7152374 -6.592169 -17.881226 -7.8378844 -13.382502 6.847443 9.232043 -8.194919 3.8123806 -1.334723 9.153281 -1.2259781 -0.22227183 0.4388016 14.456435 -3.2443156 4.0519514 -7.7283216 0.59386444 -4.904853 1.303872 10.646053	Dehydroemetine is a pyridoisoquinoline which was developed in response to the cardiovascular toxicity associated with emetine and results from the dehydrogenation of the heterotricylic ring of emetine. It is an antiprotozoal agent and displays antimalarial, antiamoebic, and antileishmanial properties. It has a role as an antiprotozoal drug, an antimalarial and an antileishmanial agent. It is a member of isoquinolines, an aromatic ether and a pyridoisoquinoline. It derives from a hydride of an emetan.
1268142	2.644769 4.0436544 -3.7712264 -1.804007 -3.9341888 -3.0625567 -3.8588178 -0.80731446 0.8102584 6.709666 3.7257514 -2.2518888 -0.59785026 8.61491 2.1962838 1.0851849 7.7698517 -1.8987465 -4.8167877 3.8577914 -3.3091407 -6.8546896 -7.366526 -0.55130804 -4.315011 -0.36661994 -0.21664676 9.046376 0.33034486 -3.255402 -0.24904448 0.8943529 -1.0129317 2.3687398 5.62609 0.3119583 -1.0862432 3.0701025 -2.5502515 -0.38638848 -1.9725155 2.631336 7.1115828 -1.2485461 0.87511307 -2.9796758 1.3694577 -2.9543831 -1.8040122 2.997901 4.49516 -3.4980395 3.6435912 0.09470255 2.6213112 4.428028 -0.1181398 3.1899242 -1.185329 0.46214044 3.4036937 -1.4803108 -3.322629 5.467956 -2.0682542 0.35283473 1.1333122 2.4623156 1.4007635 -1.0755029 -0.74514085 2.2299602 -4.561488 -0.5998825 2.9702888 -3.6147482 -3.725879 5.4903717 4.030759 3.0845277 -3.7079372 -0.9166243 -0.023625001 5.1779313 1.8782512 -3.9461725 2.5712001 -3.6300092 8.864009 -3.3869877 0.888911 0.37899837 -1.5765862 2.6570954 -3.6547544 3.3413308 -0.42462164 -0.35962763 -1.9634594 -1.6123995 1.2488319 -7.3947244 -6.276673 -1.2506502 3.3196547 1.9009318 -4.905575 -5.810977 -2.634561 5.545273 -5.530959 0.6638756 0.8004618 0.49046433 3.3670032 -4.08052 -0.5368037 -0.95012766 3.8334816 4.014274 1.2217187 1.9135929 -0.9591018 -1.7853762 5.180332 -6.728442 5.9779387 2.724332 -2.731672 5.6807246 3.2687793 1.5810343 -7.46433 2.1784203 6.736721 2.2634103 2.3192472 2.6735415 6.000259 5.94038 -3.7649462 -0.24840406 -1.1608788 4.4005685 0.11499444 -4.444628 -3.2513235 2.247919 -3.6531746 0.3170216 -3.0927732 -1.7083919 -5.0369887 2.198314 3.0798798 -2.6816232 3.2669535 3.1702187 2.8219717 -2.6604395 -3.2023497 2.4781141 -4.0477657 -2.8278394 -5.7684546 -1.6428806 3.6820507 1.7112432 -4.274352 -1.2358146 -0.40861678 1.9644352 0.85136515 1.6627926 -0.9866545 -3.1572716 0.25784463 4.9380507 -0.35259694 2.6191974 0.19142777 3.4938421 -4.698579 -1.589948 2.9683676 -1.0901115 -5.9547367 2.56159 1.0162162 1.3526673 5.2412686 3.8035142 4.004521 -3.348923 0.38401324 0.119035006 4.9160423 -0.34183922 1.0164099 1.7509837 1.1904616 -2.091075 3.1750677 3.8989987 1.4773222 3.1881368 1.8033216 -1.2142873 1.6313813 3.4138792 -0.11892773 1.3869287 -1.247684 -2.591777 2.469895 1.2623137 -0.031119563 -2.970908 -0.982722 0.82698506 2.9047432 -1.2092654 -1.6485205 0.90152436 -2.2718573 -2.9164526 0.071232244 1.4010996 -0.22724062 1.3184422 -0.011258483 0.44555178 4.002293 -4.158751 1.9564314 2.7083187 0.8129638 -0.5588769 -0.60347015 -5.7790184 -2.0695608 -0.23517269 -2.7648692 0.41524604 -4.1994185 -1.8183229 1.2163129 2.5052772 -0.73741055 -3.298666 1.5535228 1.235291 -1.0974661 1.084166 -0.07061653 2.603121 4.0615273 -1.7999756 2.3736553 0.5496492 -4.8967094 0.2584663 -4.249451 -0.87198144 -5.879899 -1.734149 1.4045123 -0.67016584 2.4982212 -0.77486 -2.034746 -0.03764817 -1.632061 5.198332 2.8502712 -3.503966 -1.3198067 -0.2529792 -1.5005573 -4.524263 -8.636517 -1.8163328 -1.1593652 2.0167189 -0.25398788 -5.4328504 -5.5196114 -0.37229764 4.9794955 2.1854882 0.7536099 -1.422781 6.5990667 1.8558526 -2.8209834 -6.176111 2.6296606 -1.385961 -0.6262277 3.5018044	(+)-nootkatone is a sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer). It has a role as a plant metabolite, a fragrance and an insect repellent. It is a sesquiterpenoid, an enone and a carbobicyclic compound.
259329	5.120207 9.240317 -2.0257375 -1.9389746 1.2581 -8.205555 -6.227472 2.0620372 -2.1534743 7.6321177 10.963331 -6.981441 -1.4025793 9.086216 2.9565291 0.56139517 8.227854 -0.8478902 -13.146786 9.836316 -9.759966 -8.18527 -10.120547 -6.8204226 -7.869776 5.6986775 -1.6098812 15.799164 0.7769013 -6.1278386 0.3929425 1.1445127 1.219348 8.925588 9.026321 1.42889 -0.5244306 10.131191 -1.3280908 -1.329551 -9.24947 0.40320796 5.264787 -5.077419 -1.3563458 -2.617232 6.2513094 -6.826768 -3.0091972 4.675984 7.8370566 -4.115542 7.37084 2.3708076 6.8217387 4.8044043 -2.073301 2.4539223 -6.5719075 -1.6805034 0.406425 -3.6370873 0.25972915 12.154707 -1.4850516 1.3353478 1.3800952 0.1331411 3.5172725 -0.30712974 -2.9904823 5.7916007 -5.733927 2.4764595 1.8641343 -3.8738956 -4.9565415 9.68669 9.195308 6.174933 -1.6726489 -3.34166 -1.7402406 4.0625005 1.4029908 -7.091399 6.5391016 0.33969486 15.639076 -3.713185 2.9417777 -1.8520095 -3.0910134 1.7762591 -5.137462 3.7166903 0.85567164 -1.2035899 0.13508928 0.1731872 4.7416744 -6.7334113 -11.226392 -1.4980906 3.1311746 2.958992 -4.0590873 -8.686259 -2.8206902 12.518524 -9.278198 -2.8982625 -0.075567715 -1.4361631 7.3528476 -5.787931 0.6386237 2.802686 2.439549 8.441281 5.631475 0.9684348 -9.162023 -2.5615952 9.962308 -14.920836 13.651077 7.446133 -2.752647 9.892357 8.655123 -1.268448 -13.769662 8.987766 12.384344 6.17989 7.6387196 0.505747 10.097421 5.6808586 -6.5033274 1.2453065 0.9863435 3.8136804 4.4376297 -9.283918 -4.4790626 8.413517 -8.914658 3.347885 2.8956351 -2.248056 -8.812207 0.17973699 1.2647192 -0.1702941 10.5870495 2.8073642 7.549087 -5.946885 -8.553594 1.5854617 -12.169649 -5.1071672 -4.624511 -5.1422367 14.947588 6.2048025 -8.062705 -0.6702041 1.0230322 3.4937866 5.8091884 -0.18259245 -0.61744356 -6.8047757 5.201679 5.2476845 -6.839153 1.3214481 2.088457 6.121419 -10.030015 -1.1596355 7.7149625 0.45245248 -3.6008713 1.6787264 -0.57369024 1.6224202 10.103241 6.0556264 3.9720204 -3.7092323 -1.4434723 0.6183175 7.087669 0.09596524 -1.2213765 2.2726383 1.717098 -6.28634 7.0099716 5.370838 6.745718 3.4119778 0.8058654 3.6660006 1.2743725 8.40429 -3.7992086 3.964729 1.4700595 -5.7732544 6.4742746 2.986462 -3.846596 -1.8518807 1.3487227 1.196935 3.733514 -8.784993 -6.6309605 1.8226817 -3.0374446 -7.273114 0.7187872 -2.946203 0.8943137 0.53519356 2.2731717 3.5406222 2.3798258 -0.7967207 -0.3314573 5.901864 4.1247354 -0.19006084 -2.7992814 -1.3311455 -3.211648 -2.5665247 -3.4951692 2.6411257 -4.3809166 -4.478237 3.273389 3.72691 -4.40693 -2.7066193 3.2881453 3.0650387 2.6635165 3.1065025 -3.4764838 2.749517 5.6165085 -7.5354214 0.9147327 -1.1683086 -2.304252 0.62273806 -2.575133 -0.7534782 -4.9027233 -4.025354 0.9881973 -3.3760014 6.0258656 0.99215466 -2.3246415 -1.8632562 1.9631758 5.1545324 15.67388 -3.7246041 -3.3881269 -4.100841 -2.3106313 -5.6835995 -9.653787 -11.834332 -4.8129916 2.235536 2.5390317 -6.531395 -1.2396119 -5.10277 7.4369226 1.8223162 1.9730597 -0.8995272 10.7182865 -3.0067725 2.9786575 -8.827948 2.7753103 2.1982007 4.2009935 6.792634	Estramustine phosphate is a steroid phosphate which is the 17-O-phospho derivative of estramustine. It is a steroid phosphate, a carbamate ester and an organochlorine compound. It derives from an estramustine. It is a conjugate acid of an estramustine phosphate(2-).
5280733	4.342065 8.385873 0.6281108 -6.207488 -1.5365953 -5.8754897 -5.8622165 2.8897548 -9.357053 6.3951178 10.471294 -7.2989078 4.210645 2.0975568 1.5645298 -4.317853 4.9486513 4.8250427 -12.202917 3.1898694 -2.2070596 -3.4483113 -0.034560487 -9.581677 -5.2333493 4.8742847 3.7898426 10.727991 -5.6219645 -6.5946345 -0.43414423 -4.379728 -3.2472625 5.388972 12.271866 7.7462387 -0.37336865 7.957194 -0.52700377 5.491822 1.2579234 -7.320112 -1.0476644 -0.7632493 -8.523769 3.4870296 -0.797697 1.8167073 -2.5781808 3.4647381 7.251263 5.698269 5.8181925 6.045907 1.444644 -4.837272 -1.3618997 0.8308899 1.5838013 -4.761366 0.61199176 -9.402787 0.13809036 11.104818 2.6576242 1.2076873 2.2372417 -0.64387196 4.319412 -8.234692 5.1285934 -1.2594239 -5.3061194 1.7014563 -1.7566271 2.5891728 -3.9341261 7.5597787 3.6988726 3.2527025 -4.5568023 0.32866523 2.4114661 10.372486 1.8057864 -2.1437747 -2.0789373 -0.3049246 10.292544 -6.576594 2.6473782 3.086077 7.159821 -2.0502827 -1.1474077 0.6329386 -1.211452 0.08731244 0.6581343 3.6225128 4.3327017 1.1292852 -5.8711276 -2.3799493 -6.2513733 6.121075 -2.2635622 2.299192 3.6665967 6.5449758 -5.0633073 0.7265944 -10.507233 -4.889262 -1.279128 0.5947311 -6.7114863 7.709779 5.8446336 9.555663 12.18776 0.9429715 2.2115846 1.211002 7.3970475 -15.93716 8.489692 11.808914 -4.852441 7.846681 9.630907 -5.7163467 -4.383878 2.3323739 7.753656 -5.302368 2.4897888 0.48675573 12.350543 3.0327513 -2.8849916 0.7042082 2.9759736 5.1984015 8.569039 -14.664644 -4.421928 8.337153 -6.8212857 -0.6982298 -1.1760367 -2.4716952 -9.757177 3.4319096 -1.2454534 0.1561347 0.5615593 8.831905 13.317922 -2.2472026 -10.435537 6.211478 -0.6568122 -5.120072 8.492452 0.5867113 3.911099 9.395425 -3.14808 5.1522737 -0.21698074 8.7266245 -0.8191799 3.0700877 -1.9628582 2.748848 12.181826 3.73672 -7.09889 -6.5178165 1.7096248 1.6026947 -6.7396393 0.08573064 7.2452846 3.5945911 -4.586822 -1.9142735 4.1349216 6.97186 2.9624937 10.89348 0.8093745 -2.8733983 3.1598043 5.510689 6.452276 3.767223 6.168868 1.9422851 -0.022662036 2.000712 1.5065664 0.13390498 2.6834388 -4.902174 1.1883498 -4.7850795 3.9266517 -1.8585646 -2.2767754 2.9670606 6.7711463 -8.586837 4.3182487 -3.7314568 -0.17770272 -6.59553 6.2762613 -4.206413 -3.530954 8.825408 -5.37319 4.3147235 -15.103851 4.423211 -7.7225227 0.0007244982 -4.3320565 5.92027 3.963778 1.8188334 -0.6465627 -4.6847105 3.0502884 -1.3398836 7.8653 -3.0238166 -7.2915583 -6.7259502 -3.379501 -1.6462116 1.8073523 -3.0725672 1.049858 4.5727344 -2.4965692 -0.38652024 -4.7892923 9.688826 8.223696 1.510757 -0.8815817 2.5723176 3.0689013 -5.7251005 9.5934725 -2.1451573 -8.451505 -5.133967 4.733329 -5.377308 -3.8052402 -3.9357586 2.4203415 3.2682817 7.749132 -4.024032 7.9647026 -2.5320823 -4.199241 -2.3901896 0.21673495 2.1768703 -0.6439752 11.408181 -1.2462348 1.9983239 6.6135244 -4.5376763 -7.695279 5.754774 -2.8854873 2.2175732 7.420895 6.169051 0.8846524 -3.093587 7.272355 6.8732553 5.7356277 1.643295 5.1316733 -1.625487 2.2955081 -2.6339993 2.022477 1.3553598 2.5839918 2.3717675	5(S)-HETE is a HETE having a (5S)-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. It has a role as a human metabolite and a mouse metabolite. It derives from an icosa-6,8,11,14-tetraenoic acid. It is a conjugate acid of a 5(S)-HETE(1-).
25271656	-0.6294235 5.506571 -0.055148184 -5.9675217 -0.016824376 -5.0287447 -4.3408237 2.3401337 -4.224566 0.9861754 5.7532196 -6.454199 0.9279643 3.4331305 1.3144844 -2.4409187 0.39798677 0.5779829 -8.820332 3.5028033 -5.6653543 -2.7734292 -0.68077385 -7.128412 -2.7288537 0.42012364 1.2527814 7.6236515 -4.021718 -4.247308 1.1268718 -2.5143936 -1.048497 4.867517 2.39931 5.2357783 0.009084515 4.3505096 -1.3476889 2.0034463 -2.354898 0.86674166 -1.1247828 -4.9859433 -3.643796 -3.279783 4.066035 -0.9059583 -0.012544736 6.3019905 6.1378517 2.1994371 2.545732 2.715135 1.0526335 -1.0219686 1.8198688 -1.9643515 -2.8702955 -2.5112095 -1.4652224 -4.171839 1.381477 5.619897 0.22105938 0.33967575 2.401032 -0.79840505 2.347693 2.0383818 0.13936052 4.0972786 -4.629428 2.4848378 -3.0424209 -0.752089 -5.1247315 5.3239365 3.8882492 7.4322653 -2.0657513 -2.0198848 0.00026623905 1.7393343 1.5381541 -2.8455627 1.0735744 0.92946124 9.4022 -2.3599494 -2.4143975 -2.116835 0.83469903 1.4744486 1.6730875 3.039596 1.2281317 0.50424683 -1.7026991 1.655791 1.4117821 -2.3736868 -4.5816493 -3.4438114 0.08326471 0.86435676 -1.2177794 -4.009839 -0.0950862 4.66004 -3.1884816 -5.2914596 -7.7468953 -0.33992225 3.4510236 -1.3776976 1.9773135 2.6583636 0.077163 3.8693264 3.3200588 0.13063608 -4.416565 -0.387441 5.001442 -8.250677 6.7786937 7.0029726 -0.9000292 2.4073236 7.4278283 -1.2036053 -5.9183745 4.0674453 4.6974683 0.2644089 -3.2245347 0.30437797 7.186807 2.2766054 -4.5509176 -1.7592216 -2.1611066 2.5837374 8.278353 -10.814793 -1.1731068 3.726209 -6.093731 2.8629384 4.783502 -1.809206 -8.958641 3.2028077 -1.6162297 0.5833166 3.9618704 4.552888 5.865558 -5.582362 -5.306594 -0.12837528 -3.0053613 -5.4593463 5.864966 -2.107812 8.183166 4.991956 -3.6478782 0.38991547 0.9379429 3.6035066 2.7818427 -0.48551098 -0.025146782 -3.0010374 7.0535583 3.2930014 -7.687338 -6.096583 5.0994267 -0.06574901 -4.7408857 1.0509441 4.625624 1.6948684 -3.548353 3.4670882 0.80005115 3.737623 3.7325187 3.1309319 0.05986713 -2.8980913 -1.4457058 -1.6231072 2.2460308 2.4229078 1.5853223 -0.26305705 -2.1598802 -3.4712694 1.8802227 3.5682702 -0.029504318 -1.0944406 -0.69445276 0.5008274 3.3065138 2.3717887 -1.4140139 1.8713921 1.5394276 -1.3472717 0.95296454 2.3020682 -3.5867312 2.0675123 3.0840743 -1.5049853 2.0570095 -2.8753016 -5.230544 1.1473639 -10.076468 1.3768564 2.8386843 1.6549546 -2.7166321 0.70938665 1.8876481 6.7525525 -2.3150911 -5.3537946 1.6174238 0.4718278 3.481661 -0.045998126 -0.9588588 -0.75444376 1.0942191 0.4160626 1.6837432 -2.7697537 2.562927 -1.0851543 0.32619563 -0.71500885 -2.7127693 3.5998316 2.8200865 3.5327828 2.8059468 -0.37643376 -3.4676921 -1.4218519 3.8283074 -3.7970922 -0.2952503 -2.2891216 1.1949306 -3.28431 -2.3860996 1.0861688 -0.3772405 1.489602 0.043600813 -0.07543953 3.3102686 0.047927998 0.37572098 -2.6272602 0.074615724 3.0299847 9.301847 0.265161 1.1527429 0.5971552 2.302138 -0.033476043 -6.416507 -3.9489126 -4.3903685 4.304535 7.480539 -0.27312315 2.6134806 -0.41345644 5.987323 -0.9211906 4.8503423 1.2314266 7.93776 -5.079669 0.64192206 -6.5058994 -0.618006 0.5349684 1.3502282 5.0009084	(R)-esmolol is a methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has R configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure. It is an enantiomer of a (S)-esmolol.
3712	-2.2030904 3.2843654 -0.25303197 -0.4450004 1.405688 -3.84824 -3.5192986 1.1717881 -2.007647 1.0107591 1.405855 -1.6944897 1.0920024 4.54906 2.754345 -0.7886198 2.008407 1.448665 -5.0469933 3.3105614 -2.3533695 -1.1507912 -0.20394069 -3.263418 -0.24144676 -0.74000484 -0.4904626 3.8080163 -1.6164671 -1.5794135 -1.6759534 -1.0846579 1.8951083 0.29780313 0.8686002 2.5304778 1.3867078 2.2804413 -1.0524096 0.68670607 -0.78997505 0.40115947 1.2401179 -1.7306736 -1.1467489 -1.3668606 3.739262 -0.17150883 -0.06488757 2.3174303 2.6279452 0.07253246 2.3182702 0.9804678 -1.5642931 -2.2538912 -1.6530598 -3.0871217 -3.1091652 -0.6011745 -2.0322495 0.420969 0.16991504 0.4731152 -1.0003899 1.7394332 -2.6683204 -0.0071496144 -1.012419 0.40995482 -0.6533576 2.487775 -0.322086 -0.33818817 -0.6671437 -0.1804317 -2.0816202 2.9946218 2.0629582 4.198103 2.0111952 -0.320349 0.980095 0.22693974 -2.0822546 0.1560694 3.0373707 -1.7630858 3.0796084 -0.70586365 -0.61719865 -1.6266018 -0.42565864 0.112523824 0.65264314 0.5536989 -1.2085983 0.9212754 -4.8142457 -0.5264373 -1.9738377 -1.1809728 -3.4295979 -1.9035401 2.6779923 -0.14613248 2.1608832 -2.4982455 0.7132671 0.6969578 0.27275497 -3.6436312 -2.1415465 -1.7078274 4.3151565 -3.6356983 3.220836 0.8058153 0.7097088 4.1394114 1.1225206 -0.08383049 -4.0862103 0.32678902 4.1366267 -3.603579 1.8476692 2.4103668 1.1428002 2.2448697 4.413179 -0.26156953 -4.4448175 1.2491019 4.6461644 2.304535 -0.980001 -4.5793223 1.7151915 5.0177035 -3.0305188 0.4487394 0.543037 3.015654 6.180369 -3.4718044 -0.57059413 0.6987113 -4.55421 2.558023 4.9479256 -1.4135256 -7.9255705 0.5831722 -0.79788756 -0.3388739 3.3589787 -0.20257038 1.6806594 -4.823994 -0.50475705 1.0026335 -1.8756081 -3.1758304 2.8314407 -2.4432993 4.5326037 1.317055 -0.9432713 -1.3008366 -1.5265733 -0.5109419 3.4462094 -1.6263794 1.9800329 -2.163626 1.354113 0.36993343 -2.3576896 -1.1410996 5.247011 -0.96285087 -1.9513253 -0.802253 3.301414 -1.5083042 -3.458926 2.0530558 -1.3310292 -0.38257658 5.3824115 -0.5198124 -0.80556035 -0.7411586 -3.4132564 0.37094182 2.4531875 -0.65752 -1.3556967 -1.1532817 1.3625472 -6.4897027 2.2819896 0.9233235 -0.15344135 0.91533333 0.8423512 -0.7183933 3.958911 2.7494576 -0.740309 5.1898036 0.6706702 -0.610031 3.4478037 0.071430944 -2.1588106 2.1223657 -0.798543 -2.584015 0.70612645 -3.7060642 -2.4217849 -1.424337 -4.501858 -0.16945753 2.4027746 -1.4908129 1.861648 -2.231853 0.13015032 3.232181 1.6790045 -0.550426 -1.5404847 -0.9799868 -0.5380053 0.070745245 0.6562928 -0.03341508 0.83329713 -3.446984 -2.1500015 -0.6215776 0.61704093 -1.64645 1.098269 0.7751249 -1.4689387 2.6955867 1.1361223 3.053691 1.0616914 -0.6696464 -2.9480665 -0.57245636 2.1220295 -4.633825 0.64356244 -2.9207616 -1.1722552 -1.5932357 -3.6279337 1.343552 -3.7754707 -0.8686113 0.0705232 0.73045874 0.2410294 1.3866358 1.2748331 -0.24776824 -0.03879991 5.081425 5.8826637 -1.5069541 2.859465 2.2448902 0.010475829 -1.4127259 -2.6226907 -4.467743 -3.6535122 3.2585797 2.0113895 -3.4142299 2.1877065 0.19406682 3.1978862 -0.6443757 1.1549611 1.3839595 4.1846867 -1.2309173 1.428998 -1.1427236 0.6960586 0.27317777 1.2814999 2.42796	Indole-3-methanol is an indolyl alcohol carrying a hydroxymethyl group at position 3. It is a constituent of the cruciferous vegetables and had anticancer activity. It has a role as a plant metabolite and an antineoplastic agent.
174052	-1.4340115 2.5606613 -0.52358663 -3.7046213 1.3711379 -5.9338164 -1.7015971 2.2532163 -3.5458221 1.2225124 3.9496255 -4.9876575 1.5328102 2.9636872 2.2912116 -1.1567271 0.6538522 0.11184034 -5.736671 3.2582855 -4.3687677 -3.3903098 -0.96509767 -5.3309984 0.341406 0.6668595 1.1464883 3.482719 -2.3285801 -2.9473197 -0.9877861 -1.7885861 1.6584468 2.2684615 0.20668139 3.159221 0.7133905 1.6997238 0.8471018 3.1527307 -2.3617613 0.35330275 0.71105283 -1.5329194 -2.9959896 -0.9873741 3.5229316 -0.3406622 -1.4148537 4.241187 3.8187397 1.9405954 0.4982875 2.611971 0.7478815 0.09777492 -0.969228 -0.67764026 -1.5712421 -0.23089957 -1.6613568 -1.452289 1.5161244 1.2824088 -2.215092 1.8244123 0.8654885 0.27151272 -1.0318327 1.3901497 1.1582439 2.2558312 -1.7414324 1.2958448 -1.9548315 -1.4258834 -3.2163792 2.033359 2.0994143 3.5566232 -1.3330531 -2.64476 -0.49476606 1.1836439 0.75534403 -2.1236706 0.23846869 0.6354034 3.9323556 -0.51550704 -0.056086957 -3.055809 -0.8968058 1.5298295 0.41622934 0.32332957 0.096293345 -0.2598033 -5.296665 0.25892425 0.2087121 -0.75032604 -4.140836 -2.7595117 2.630811 -0.24184147 -1.4626937 -1.0818549 0.6993786 1.5089581 -3.3647277 -3.423903 -2.5788043 -0.61326313 2.3217041 -2.916856 2.899629 1.7384067 1.2240554 3.8749986 0.8174657 0.255473 -3.5266843 -1.321546 4.3978014 -3.4709048 3.4732187 5.985949 -1.0531286 0.21056855 4.001908 1.4894898 -4.517492 1.6024591 4.006016 1.1050985 -2.171914 -3.029876 4.8020515 0.8602453 -1.1255962 -0.57390326 1.0746088 3.8168924 7.3135176 -5.6575785 -0.7557775 1.4514823 -4.057957 1.2410512 4.634594 -2.6170683 -6.0152664 1.4712151 -1.4599179 0.5733416 3.8971448 1.1776646 1.682195 -3.3771305 -3.2202566 -0.007865503 -1.7066844 -2.995514 3.3832464 -2.8889778 8.004566 2.4300537 -1.8813878 -2.045347 -0.94374955 1.5509645 3.5198917 -0.0459812 0.8148078 -2.1434944 6.144621 2.0294278 -5.8939705 -3.0221264 5.317061 -1.9696406 -4.998699 0.70157486 3.8120186 1.3133485 -3.4582474 0.45573115 0.14325581 1.9258682 5.878028 1.1156942 0.9320161 -2.4685314 -3.35457 0.41199017 1.8548548 0.52506196 0.2916149 -1.9741361 -1.2797651 -5.1800723 1.1428896 2.0211964 -0.21853308 -0.96727663 1.3708912 0.07519962 4.4035616 2.444413 -0.069543764 3.2593412 0.8917141 0.5323535 2.9422224 1.4793742 -4.268128 1.0396253 1.2067965 -2.3163793 0.3265673 -2.7320673 -4.279586 0.28273296 -5.3179603 0.5895693 2.0680416 0.4183653 -1.5496686 0.09424669 0.82183796 4.739603 -1.420121 -1.5429959 -0.90211815 0.5417954 -0.4539898 0.48124248 -0.1489523 -0.20681554 0.7375905 -1.2593206 -0.99002373 -0.20145077 1.0889463 -2.703772 0.8309758 -1.2532928 -3.0177178 2.1030827 2.326996 4.4010277 0.19168305 1.6996726 -3.2636309 -0.59036803 3.6360579 -3.2079759 0.35997272 -2.1853096 0.08744693 -3.0730805 -2.5603354 1.1923053 -3.1505113 -0.38801217 1.8363906 1.3134437 2.5142875 0.88909096 0.4449957 -0.14027932 0.7231276 5.251021 6.469259 -2.2177227 1.3551126 2.382563 -0.49328935 -0.47946098 -4.2634172 -3.646517 -1.8366433 4.0918217 4.2538986 -1.5462059 2.425968 0.04490737 3.6341805 -0.039412703 4.1752 -0.5449866 3.7217443 -2.0832794 -0.51120394 -2.7635314 1.0021944 -0.8301758 2.7393224 1.6960928	N-hydroxytyrosine is an L-tyrosine derivative obtained by replacement of one of the amino hydrogen by a hydroxy group. It is a N-hydroxy-alpha-amino-acid and a L-tyrosine derivative. It is a conjugate acid of a N-hydroxy-L-tyrosinate.
3371	-3.152479 6.036466 -2.8956099 -1.8948786 2.4453397 -5.7059603 -8.7225275 1.6026517 -4.84695 3.3436651 5.5514994 -3.1632981 -0.6173533 6.12375 1.335891 0.19006601 5.437628 -1.3037393 -8.387364 5.833783 -8.801067 -1.1346492 2.6940148 -7.073912 -1.1772977 -1.5186368 0.8439594 4.7126484 0.46417588 -3.6601915 -3.2619927 0.6980706 3.7153568 5.1392555 -1.9957951 5.482772 7.9479356 2.3991508 -1.0831871 0.73069805 -5.0128727 1.8104248 1.9061844 -3.4398806 -4.6798296 -3.1609993 7.38077 -4.184022 -1.3178203 2.0635128 7.0926995 3.9750013 4.6102285 0.53914285 -2.4741967 0.6257572 -0.85386664 -5.278144 -5.2299604 -1.1957612 3.511745 0.88138306 0.57790226 0.34469843 -1.185031 3.576321 1.2719927 0.9186748 0.42174637 2.2753112 -0.81896424 4.5968723 -1.5109719 1.5242727 -3.6501217 -1.6060721 -1.906641 3.3643174 7.9259186 3.5032237 5.539023 -3.2750776 0.61312073 0.1344065 0.40547726 -4.066527 0.7261691 -1.0049412 8.094923 0.2610659 -4.596948 -9.603441 0.72047853 2.4084923 1.3128985 1.58143 2.9233723 -1.8357037 -7.701558 2.3819559 -0.96320283 -2.3825884 -1.810616 -2.164383 0.25170285 2.5298057 -0.5956225 -1.0316203 1.7188779 3.2790952 -4.9897337 -3.4520185 -2.3137932 -3.1724713 1.4522458 -4.9205475 -0.35185248 2.9224424 -0.13300796 4.639288 3.4253619 -4.6901226 -5.473 -3.1352417 5.6823297 -5.3462915 6.9295955 6.727244 0.1450935 2.5357864 6.050762 -1.458246 -9.656207 4.6578426 5.551495 4.9496603 -3.1907146 -7.3737974 0.786975 3.8178937 -1.1440188 0.662755 2.301434 5.8888097 10.470537 -10.335469 -3.6728396 3.6287498 -6.254337 3.0118043 6.8405633 -8.273673 -7.7130404 4.57813 -1.4451611 -2.2902403 4.2191334 1.2888945 0.7498379 -6.12421 0.2519998 -2.0745609 -4.30323 -0.6192096 1.7376121 -3.3177972 10.7681875 1.1879729 -4.2484627 -4.711991 -2.030099 -2.8283796 9.139384 -1.1298574 7.8904123 -6.164183 6.9396267 0.53726596 -5.6267424 1.473238 11.009213 0.238861 -3.8266225 -1.3324268 6.3460007 1.4674507 -8.606998 2.2928357 0.5070775 1.881879 10.775031 -1.1779553 -0.16492622 -5.830925 -4.2775683 -2.550875 3.4102194 -0.93305504 -2.107843 1.5592436 1.1067038 -6.329645 1.0612838 2.8976688 -1.253204 2.5028448 -0.7228285 -3.6102264 7.116588 4.1372347 -3.0682106 8.070219 1.3227444 3.7264633 7.997251 2.1402638 -5.233285 3.3956342 -3.5568314 -3.5422623 4.5221715 -6.6452928 -8.716916 -5.1525397 -6.9219947 0.22197819 4.8268642 -0.4987307 2.6911373 -2.206415 2.33968 13.202074 2.143473 -3.1433392 -1.9740218 2.2285485 -3.2791872 2.5215204 1.9711132 -1.1522192 0.6772738 -2.8641648 -2.9430819 4.4779387 -1.0949954 -2.8157592 5.8629346 1.791873 -7.344055 2.616021 2.7237482 8.891995 8.093177 -1.447025 -8.457192 0.61874413 4.6297503 -5.920185 2.0309165 -5.503734 -2.6813114 -0.111012556 -4.8388925 1.9436536 -7.4789534 -3.4101613 0.26871324 1.0740414 1.3007857 3.329971 3.9606237 -0.73811144 4.466843 7.460817 12.863811 -5.9819484 2.4882908 4.3791547 -0.109506756 -1.207623 -9.290792 -4.7987366 -6.499997 6.6795645 4.2233644 -1.7652944 1.7892156 -5.1367393 1.8003992 0.37158087 4.3706264 2.0105875 6.794003 -3.1809187 3.0786827 -6.5235615 1.0988988 5.045652 1.6946099 4.642095	Flufenamic acid is an aromatic amino acid consisting of anthranilic acid carrying an N-(trifluoromethyl)phenyl substituent. An analgesic and anti-inflammatory, it is used in rheumatic disorders. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is an aromatic amino acid and an organofluorine compound. It derives from a diphenylamine, an anthranilic acid and a (trifluoromethyl)benzene. It is a conjugate acid of a flufenamate.
2078	0.6901909 3.4199123 -0.7739904 -3.4154675 0.85167634 -0.45544136 -4.629097 1.760464 -5.1452084 2.6864367 5.0528884 -4.5686946 2.5498502 3.9184062 1.5594345 -3.4208868 1.8943733 0.64838696 -7.292433 3.8384142 -3.5442975 -3.4192402 -0.9809147 -5.211423 -0.77818674 1.7072499 -0.7047194 5.7088685 -1.5475948 -5.600333 0.05585894 -2.0988858 -0.6257265 4.8061037 1.283591 3.722766 0.16216213 6.5094166 -0.53770155 0.96198237 -2.6502821 -1.071841 1.784246 -4.33483 -2.0440204 -0.99380416 3.5737026 -3.6413596 -0.2747646 3.1853743 4.3001833 -0.9272875 4.4197507 3.498125 1.4909052 -0.24534169 -0.14206968 -4.152453 -4.699172 -1.1345781 -2.15191 -2.3808994 1.6496892 6.331366 0.4342183 1.7707251 -0.46270832 -1.6583455 0.016496256 2.730163 -0.9373841 0.3001289 -3.261243 0.2618814 -1.7092284 0.1777378 -0.9064057 3.9396152 5.3975163 5.2490373 0.2737078 -0.7142632 0.9981043 0.7950205 0.18598118 -0.7013217 2.8359904 1.5570236 7.850026 -0.6424382 -0.82249016 1.7989578 0.737464 0.2750127 -0.2757805 3.3275228 0.43829164 0.95572615 0.2713132 0.3643886 -0.023367086 -3.071232 -5.1258364 -1.8265849 -1.3766687 1.5621942 2.3787694 -4.469823 -0.7288475 4.043205 -2.3293538 -3.3483613 -6.02293 -2.0408556 1.1200852 -0.17139387 3.6190705 3.689172 -1.6421831 4.062915 3.5103583 -1.1813245 -3.355482 -0.072961435 4.660157 -7.6939006 5.529754 2.5969205 2.6503053 4.9866123 9.494735 -2.1733878 -7.6829166 6.9804015 5.2405224 3.0917113 0.8600747 -0.5112966 5.1070185 3.136714 -3.6088831 1.4376062 -3.3355892 -0.6658665 4.333678 -7.8086886 -0.5590738 2.8760653 -4.9514 2.1579406 3.2489111 -2.10595 -7.104821 0.7029886 -1.9374387 -1.2485797 4.34931 1.6304424 3.3304086 -3.897389 -4.844621 -0.5551229 -5.8409595 -4.0832577 3.7065659 -2.3191726 7.284284 6.135025 -4.944813 1.817051 2.2371938 2.3470263 4.345244 1.8795081 1.1249418 -3.3274965 5.4576344 2.9557266 -5.1845884 -2.9632807 5.2593145 2.263006 -2.6621566 -0.4000731 3.6599622 -0.024376363 -5.455324 5.9071703 -1.1470301 1.5713845 3.412375 2.367994 -1.4050212 -0.650347 -0.7479252 -3.1374466 1.0751042 0.8994632 -0.5591781 0.65197355 -0.69734496 -6.550794 0.9913433 2.328585 -0.027336929 -0.24882117 1.0590405 1.6558254 2.249383 3.8523908 -2.8994546 4.5277276 4.919663 -1.2287159 3.2767546 0.73231995 -4.40805 1.5016168 0.31324697 -1.3530698 0.05102423 -2.7140605 -4.991374 1.5338516 -7.141673 0.009250134 4.3047304 -2.6691763 1.033708 -2.5323215 3.7601078 4.1749454 -0.5791046 -4.376811 1.0710957 3.5913029 1.711033 -0.50488305 -0.4826124 1.8544389 1.0225638 -0.19729866 -0.3236977 0.5972953 -1.5440667 -2.978649 3.9210234 1.0232123 -3.3951437 1.5631416 1.2903131 1.5972475 2.7354157 -1.5973744 -2.3757288 -2.7908654 3.055434 -1.654901 0.18955344 -5.5680594 2.3669834 -1.7574081 -3.272272 1.1952097 0.1764862 0.38576114 -0.5300084 -0.82794845 1.8999994 2.5672746 0.3023908 -2.2201889 3.1622717 3.34255 7.5187573 -4.376586 -0.03541653 1.3345478 1.5725965 -1.6356812 -5.1516943 -4.5779157 -3.9352067 4.38361 3.6326146 0.1827162 6.1579123 -1.5254736 2.2869825 -0.771634 3.301737 2.1920414 5.086496 -3.4793782 2.594178 -3.3604348 2.1461008 3.77396 1.4153446 4.2207713	Alachlor is an aromatic amide that is N-(2,6-diethylphenyl)acetamide substituted by a methoxymethyl group at at the nitrogen atom while one of the hydrogens of the methyl group has been replaced by a chlorine atom. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is an organochlorine compound, a monocarboxylic acid amide and an aromatic amide. It derives from a N-phenylacetamide.
25244890	-0.3915597 1.9953752 -0.5382319 -2.2868729 -2.783845 -5.129741 -0.27853912 2.3970096 -1.9034972 2.3716867 1.5873443 -3.67736 1.3617088 -1.9783388 -0.08148754 -2.5185347 2.555765 -0.042660773 -4.941002 2.248576 -1.6908116 -3.9184732 -0.7544961 -6.8261895 -1.7881325 1.6480237 2.3337905 5.158956 -3.0205512 -4.654466 -2.474022 -1.7303522 2.008667 4.774334 2.3034465 3.9209883 -0.6030767 4.765271 1.5401088 5.6520786 -2.4594166 1.0247152 0.24583577 -1.1672962 -4.848598 1.5606359 -0.431839 0.79458636 -2.057661 1.7558156 3.3215704 0.9626731 1.2973686 4.157831 2.0728426 0.6732188 -0.10737529 0.30307442 0.93381417 -2.0012035 0.8163084 -3.6785643 1.0338613 4.2858863 -3.1060925 1.5412223 2.002903 1.1271076 2.92704 -0.79132557 3.2808487 4.0554786 -4.559704 0.035482183 -2.20503 -2.782578 -3.9794805 1.3136911 1.3983856 2.4368615 -2.7479517 -3.8119254 -1.2284435 3.0333931 2.2736185 -2.5086534 -3.3104591 2.2830813 2.2655551 -0.5830113 -0.29961294 1.3314301 2.0977488 3.5033364 -0.81094694 -0.2024154 1.4068396 -2.905961 -1.9747901 -0.27715862 2.2492025 -1.0548686 -3.4860954 -3.2470891 -2.3267152 0.8009293 -2.4520876 -0.08455981 0.70432293 3.025326 -0.39049113 0.34133995 -4.5150948 -1.7845846 -0.4612082 -1.0545788 0.5799503 3.9518087 1.061409 4.3728924 2.0247326 0.16125694 -0.9957241 -1.8406771 0.71306473 -3.555031 4.7022104 4.368784 -2.0582325 1.6558067 2.7492034 -0.59257793 -4.471709 2.2880142 4.1490126 0.43542385 -0.22829711 0.026853144 9.29188 1.6591761 -1.4908693 0.6912481 -0.43337813 4.270317 5.3324175 -8.513178 -3.4378426 3.3354895 -1.7713047 1.6027151 -0.089624114 -1.3545386 -4.3992457 1.1964236 1.1411738 1.1487212 4.992683 3.6463594 6.4628863 -1.8415917 -7.823938 1.4833071 -0.06561425 -2.6450188 0.89708704 -2.8558612 6.348354 4.770795 -3.7957237 1.2894745 0.59929943 2.8349488 1.8862537 1.4615724 -0.9302765 -0.27465355 6.885308 3.7006068 -3.3451827 -3.6701765 3.069986 -3.0421314 -5.7377963 1.321939 3.273244 2.0177877 -4.481046 0.28517765 0.5486506 1.7794679 4.7508106 4.455012 2.5484092 -1.2089026 -1.217613 1.4271573 5.1259627 1.701449 1.7640806 -0.8113751 -4.5836835 0.5618241 1.2030141 4.1158376 -1.6283307 -2.683693 3.06496 0.11480406 2.5522957 1.8546898 0.101337746 1.9392319 1.7379805 -3.1210768 5.78983 -1.6255186 -4.151307 -2.998183 5.3215637 -0.14253843 -0.66543067 4.5713744 -5.0793047 3.879971 -6.3712597 1.9812855 -1.4421067 4.802385 -2.1674635 1.9249856 1.1403015 2.1059594 -3.9528291 -2.1889293 0.076301254 0.41969937 2.7372243 -1.012944 -4.219969 -1.4352045 -0.057638764 0.68974155 -1.2937421 0.17614453 0.6214351 -3.0907414 0.026485786 -0.24582699 -3.385178 0.34323856 5.163308 0.28936854 -2.1595373 1.1606855 -0.50419295 -0.8518314 4.767237 -2.1846848 -0.9366812 -2.6595182 0.2073656 -5.712663 -0.5094894 -1.4322544 -0.7366017 1.0890983 3.395714 -1.4951777 2.2505784 -3.3845406 -2.5584068 1.1821792 4.3205595 3.932389 1.3538299 3.1078978 -2.715942 -1.2220602 -1.8362417 -1.244242 -4.5290384 2.56733 1.6036658 -2.0483627 1.1117468 -0.7203327 0.6308847 -0.2145465 2.5907164 1.1774848 6.4163065 -1.6720983 2.186827 -0.98209727 -0.3010582 -3.632982 1.8355576 0.03738144 5.662508 3.2666428	Cis-dihomoaconitic acid is a tricarboxylic acid that consists of pent-1-ene having three carboxy groups located at positions 1, 2 and 5 (the Z-geoisomer). It is a conjugate acid of a cis-dihomoaconitate(3-).
72715828	8.460316 19.290718 5.2505956 -14.598579 4.8306017 -27.592005 -3.8907163 18.347538 2.8226984 14.122524 17.10673 -22.90036 -1.9940689 8.825014 3.9290645 -13.213817 1.8077748 -2.9447951 -33.097908 12.714628 -28.031853 -20.277662 -21.378923 -21.930153 -20.022245 9.052826 5.487329 24.20635 -11.647095 -18.274101 -0.20821214 -4.582744 -1.3392177 19.660118 24.742413 11.401255 0.6787371 20.24135 -4.705602 8.729339 -12.372784 -4.7646055 -4.7989345 -10.310378 -23.648739 0.25232038 7.7483425 2.2258625 -3.0226898 12.544874 24.73864 -1.5449202 14.151002 12.465145 20.37706 -8.289433 5.709202 -2.6213903 -8.8657 -13.74642 2.7889757 -18.881699 13.159895 20.824316 -2.6080673 2.1912658 10.752286 2.6368039 5.443151 0.9255631 -0.87668926 9.840265 -24.9104 7.834349 -5.006061 1.5623524 -20.815432 11.260768 7.3734264 9.8199 -12.690541 -7.80551 -2.5220716 11.301674 4.298566 -6.118205 16.09296 9.435234 24.703962 -9.5652075 -4.9196167 0.34571844 6.1806664 1.5977106 -8.17537 4.8252726 12.835621 0.7581771 4.3382792 7.144476 10.589703 11.126233 -12.195266 -2.509747 -5.4371195 -2.0534363 -2.9294133 -0.594204 5.942284 26.212894 -21.766855 -7.237098 -17.235508 -1.8499793 14.828668 -1.5266142 -2.1143484 2.9492617 16.599709 18.898619 23.289366 0.9530227 -27.378164 1.7143013 10.064779 -28.552885 33.760357 23.199203 -3.2083397 18.841269 21.786438 -3.1498966 -21.670341 19.835457 24.628387 -0.35363263 7.141446 2.5888298 34.696426 11.809332 -5.6193757 -6.2198286 2.8545644 19.376648 29.164423 -30.795004 -5.6744804 27.699999 -24.562616 2.8541276 12.530126 -0.955219 -28.483152 6.0218225 -3.789318 1.2955637 18.818855 24.089333 25.898815 -9.846278 -15.758107 4.086913 -21.364752 -17.150229 8.097359 -12.624182 29.417393 14.920839 -20.846281 -0.4487744 6.113178 18.508898 7.827836 -4.952409 -1.8134294 -12.278863 28.312967 15.85186 -7.8803997 -17.668531 4.839926 0.5129373 -8.16778 -0.80761397 15.37961 3.8788903 -4.122485 0.49231032 6.452523 7.3380847 15.844191 20.567606 -0.6922735 -6.8261876 -7.382791 2.5382516 3.0983107 -0.525265 -1.0641326 -0.56808543 -11.134269 -9.306541 13.411881 21.77294 1.9944543 0.4945154 5.276323 -2.6658328 15.904313 14.586289 2.0052311 -0.40188217 -3.0190318 0.9199799 -3.5889916 11.438514 -6.004739 8.38471 16.558205 -0.96378773 -4.7445393 -7.94139 -11.641472 8.107762 -26.156406 -10.160189 -6.9795895 2.2164974 -3.3614862 3.6764836 -0.04634402 14.688635 -9.466772 -9.879179 7.4802556 0.7590219 22.176315 -5.5879784 -1.798041 -5.068961 4.2875504 2.347658 1.6439034 -8.731928 15.096075 0.76544327 1.428684 -7.9722238 -6.7851987 -0.89579904 16.316437 7.5045505 6.769019 2.4194074 -3.8554494 6.616025 6.6050286 -19.865925 -5.581725 -1.0701196 0.21026796 -8.391487 -3.7784555 -2.4601328 11.323136 -0.06309728 7.222306 3.7192583 12.782771 -7.883127 -0.32744414 1.0763507 13.341688 0.17021753 27.268095 5.5339994 1.7792667 -11.307053 2.2744136 0.5142821 -2.566641 -6.1592917 -10.491045 2.363879 18.850649 -7.701111 -3.4913 -7.8028817 10.729299 -2.8389075 22.005919 4.276248 18.081345 -11.610005 0.41292828 -24.859884 -3.2664216 9.326137 6.354938 9.827247	(2S)-pristanoyl-CoA(4-) is a multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2S)-pristanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2S)-pristanoyl-CoA.
10652679	-4.7683277 11.86696 3.6454387 -2.4965734 1.938654 -32.024097 -3.0890281 2.2128067 15.126734 4.0705867 5.210632 -14.499907 -13.083316 21.875093 12.898952 -2.3148284 11.659416 -10.100832 -41.057873 18.065311 -11.039822 -23.681496 -12.353418 -11.781437 -9.841671 2.7553725 0.090911396 13.160878 0.03805895 -8.964529 1.8797454 -0.73833215 8.60665 12.705449 22.1168 3.5735645 -4.713928 13.31162 3.8222973 -2.3326688 -14.871678 5.67815 -3.6641562 -5.627564 -0.16932905 -1.8427733 6.9124756 2.8940334 1.966861 30.849585 13.610662 -2.9065478 13.030233 3.3704586 16.2927 3.1393366 -10.271651 5.633502 -6.8785996 -1.9717162 1.1289319 -10.170563 -2.177492 6.467318 -7.114899 -0.45909685 4.2354794 6.88003 -3.618032 -5.7431574 3.850532 4.014655 -11.111864 7.559176 -1.2477487 -11.486544 -25.089457 24.594507 5.565177 9.921683 -8.698489 -13.425314 -4.573557 2.5033119 6.1923304 -2.5798662 10.270792 0.10775322 17.050638 -9.796991 -3.1165252 -9.2052765 -1.3675506 2.0745776 1.2297715 -5.6064343 11.49665 4.277218 -4.076019 -3.4728255 9.284755 -8.453012 -21.918024 -1.827759 17.706848 7.9059186 0.13541234 -2.488924 4.628497 3.199707 -12.809941 5.657348 2.9264934 -3.6272438 24.79964 -15.835254 -3.8206418 3.7683656 15.885787 15.35738 15.566903 3.773052 -19.043983 -7.6741896 13.7407675 -29.575668 22.301744 14.060822 -20.809069 10.571115 1.8033448 5.7400093 -20.034555 17.478287 35.856506 11.779973 5.1982102 -8.692439 18.495407 23.377434 -12.240648 -1.7830623 2.5448008 9.410664 36.061153 -12.621054 -10.530229 18.196442 -20.038176 3.030616 21.014177 0.32609156 -24.335669 6.342353 -6.2075644 10.210528 25.817976 10.922103 21.666533 -14.574771 -21.854414 2.8702536 -10.524839 -4.7304106 16.627357 -4.9626217 43.542095 12.951248 -11.965474 -4.2009525 10.2163105 15.045618 15.252302 -6.023871 -1.30482 0.87115854 17.204052 12.293918 -7.2195907 2.8929799 -9.057784 0.5463457 -20.898296 -3.7092805 4.9882894 -6.9121857 -1.6079558 -6.461738 1.2683233 -1.5087215 14.144841 4.4517374 3.303923 8.524106 -5.6551967 6.858563 4.862248 -0.04460977 -0.3933869 -0.7356434 2.5785902 -10.078963 8.44931 17.375504 5.3559217 -1.27788 -6.4995766 -1.4385991 3.7872353 10.739014 0.12634568 2.961775 -9.532278 -3.8604946 -2.0367095 11.514222 -3.004283 5.5558248 3.5116415 -12.582195 -1.223188 -11.679141 -5.7667007 7.091634 -9.389676 -13.255586 -2.769766 -1.0204889 9.427031 -1.8246106 4.397148 11.642072 7.1591787 0.045305915 -8.889167 -0.9651285 11.764124 0.6359041 -15.624273 -9.362287 -4.429893 -10.117008 -7.222311 -1.1884447 12.603604 1.2142829 5.7848086 -9.189956 -5.419979 -1.5598543 4.3076177 10.105214 -3.8174326 7.342871 4.716006 10.960327 3.3032377 -23.199192 -6.3217816 -2.1978133 -10.887086 -10.081769 -2.110279 5.0100107 -6.0507154 -4.9656425 7.5712395 4.266096 10.305109 4.287178 5.4302487 -2.1288216 -0.13540341 11.528732 27.62354 16.079088 3.560575 -3.1492157 9.989307 5.357292 -6.9954104 -12.81336 -3.5434537 6.548892 15.315862 -14.5291395 -3.809425 -6.508445 21.701677 6.8760595 3.4739797 -5.4741178 28.18361 -3.7745485 7.517857 -19.920395 0.1653363 -6.953748 10.376893 8.413844	Kaempferol 3-O-gentiobioside-7-O-rhamnoside is a glycosyloxyflavone that is kaempferol having gentiobiosyl and alpha-L-rhamnosyl residues attached at positions O-3 and O-7 respectively. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, an alpha-L-rhamnoside, a gentiobioside, a disaccharide derivative and a polyphenol. It derives from a kaempferol.
60648	6.969485 8.194544 -5.6736913 -5.9215 -1.4519382 -2.222756 -6.345533 4.8194666 -4.6445518 4.911389 2.9359584 -4.989926 1.5113995 9.435936 0.53071785 -2.7894714 6.832738 2.0863836 -4.7958994 4.7773094 -2.3413987 -1.5447686 -5.023311 -7.2340336 -1.7937115 0.27570623 0.9246365 10.563894 -4.5464034 -4.161988 0.12669426 3.673761 1.9993098 6.22726 3.8864045 4.027063 1.6312311 3.4035566 -3.740581 -0.3708303 -2.1561584 1.7618291 7.559281 -1.3795972 -3.4334865 1.2193472 7.5370274 -6.393432 -0.9183457 -1.1844689 4.367616 -0.5588765 4.113166 2.505691 -2.853188 0.61794066 -1.0504303 -3.8480566 -2.899436 -2.6632845 2.02235 -4.1911435 0.117946655 6.6402574 -4.798403 3.445454 -2.5496397 1.0499153 0.94185615 0.79298913 2.3588924 5.3341126 -5.311744 -3.8019495 -2.753377 -4.047079 -5.6728606 6.84037 9.563179 6.1422644 -2.0028114 -3.867133 1.8413324 4.881725 0.8279179 -2.5800228 2.2343566 -0.010898445 11.376277 -4.2622313 -4.9497147 -2.7138658 -1.6354462 4.2098227 -3.5827432 4.2186375 -1.4772836 -0.40076086 -3.1154418 2.394032 0.48293772 -10.842573 -8.13185 -2.642674 2.9624243 2.0274734 -3.496557 -5.7927766 -0.38024372 4.4042497 -2.518419 -1.0594369 -5.684636 -2.6090028 4.167065 -5.7213035 2.6637754 3.1423295 -0.10107276 8.563405 3.3321285 -2.0537055 -1.7695595 0.74980485 6.592874 -10.842608 10.457662 3.855138 0.25669825 6.6327095 6.3533387 -0.24529715 -12.066307 5.7797384 10.030016 -0.5909617 1.2189906 0.48845258 5.470556 6.9679327 -5.264858 0.8646126 -0.292053 3.489361 7.074917 -9.483946 -4.520109 8.121694 -8.621537 3.3884444 2.9843566 -3.7701454 -6.426789 2.2773242 0.08397314 -2.8939893 3.8185341 4.6674223 4.1209717 -7.645313 -4.7904186 -1.0330698 -10.853561 -3.5488234 -1.3992198 -5.906632 10.047337 6.957626 -0.60061306 -2.3869452 -2.058658 -0.96845233 7.817423 0.45335054 -0.1291183 -3.582555 4.3169622 5.45415 -5.835434 0.42134297 7.167166 1.6762798 -4.5742965 -2.5680299 4.982489 0.7682289 -4.3395925 2.4455702 -2.9142926 0.97687405 10.703373 1.4910657 3.0428066 -3.1216416 -4.7546244 -2.626552 1.3005625 -1.726821 -0.11843338 1.4513346 2.6850195 -6.523897 2.9463043 3.5974638 1.4302043 2.669184 1.7711934 -3.04332 4.5883904 4.583493 0.9579936 4.6579065 1.884075 2.0378203 5.6594596 1.0645225 -0.9638022 -1.5969834 -0.7441518 -2.3087478 4.4570246 -3.6135142 -6.6691427 -4.1457057 -7.9538383 -1.2979496 3.0205617 -1.4459031 -0.5714578 -1.4533325 1.8550621 4.3412957 1.9169655 -3.194143 0.017656751 2.3491051 -2.3392963 0.97139144 1.0197985 -2.3190017 0.7261708 -7.6690626 -5.1170416 -0.1780613 -4.280945 -1.2006693 3.7844548 2.9351702 -5.4494514 3.5188117 4.231924 5.8559666 4.507567 -1.1589395 -3.3712316 1.1937646 5.643554 -3.541299 0.98269176 -7.812082 -2.884217 -2.07677 -6.1862116 2.9711761 -5.062003 -0.71953833 0.15880385 0.7522018 1.7382189 5.04338 -1.9488485 0.7077004 2.1042125 5.1499405 7.0533175 -6.1209354 -1.0794876 1.6806417 -4.8616996 -2.0307121 -9.0509205 -2.4001591 -4.0575223 2.0702531 0.43346462 -4.5041785 1.6178706 -0.14300671 3.8209326 1.1106813 3.083539 -1.138848 6.974647 -2.5693495 -0.6956777 -9.55254 0.46355525 3.1624784 0.14654008 2.9298458	Tiagabine is a piperidinemonocarboxylic acid that is (R)-nipecotic acid in which the hydrogen attached to the nitrogen has been replaced by a 1,1-bis(3-methyl-2-thienyl)but-1-en-4-yl group. A GABA reuptake inhibitor, it is used (generally as the hydrochloride salt) for the treatment of epilepsy. It has a role as a GABA reuptake inhibitor and an anticonvulsant. It is a piperidinemonocarboxylic acid, a beta-amino acid, a member of thiophenes and a tertiary amino compound. It derives from a (R)-nipecotic acid. It is a conjugate base of a tiagabine(1+).
53493728	0.0061139613 2.0801663 -0.15667242 -3.3472028 -3.3136744 -4.6627235 -4.893756 1.059136 -1.9556782 3.3449447 9.084249 -5.952554 3.0965905 6.0778766 3.9039075 -3.5357459 3.4796124 -0.99043214 -8.716985 2.8707933 -1.4261143 -4.224426 -0.64771235 -5.1165257 -3.2910364 -0.8293233 2.1399293 9.288192 -2.840052 -4.6254025 -0.33278695 -0.96025974 1.8304591 3.5498354 4.189254 4.081826 1.3064345 2.2036142 2.2144322 0.2626848 1.2429274 2.235829 -1.300077 -5.243535 1.3270916 -0.56509835 2.809215 -3.3646402 0.80000997 1.639979 6.224356 -1.1025289 1.2431183 3.7914166 0.47855464 0.7795846 -3.1718853 -1.7267069 -0.8455456 -2.3023112 -0.24358629 -0.7854271 -1.3399945 3.7160783 -1.3397965 1.1477855 2.739337 0.766129 2.8480656 -0.9664918 4.050203 0.1846675 -4.667001 0.97572595 -3.140792 -2.6715748 -7.235588 6.8404617 5.035009 4.6293325 -2.2065268 -3.227562 -0.3136155 2.5768378 2.0706525 -1.8472666 -3.551208 -2.58355 6.6496143 -2.2449148 -1.861607 -2.0418692 2.7137976 1.5057651 0.0027156621 -0.35965332 2.7434475 -0.93348217 -1.5183556 -0.63218665 1.4823065 -4.096201 -3.8060005 -1.9039319 -0.57337695 3.1264021 -0.2718492 -4.305106 2.6741555 1.6373152 -2.7960804 -0.53409135 -5.8128033 -2.5299647 2.5105228 -1.839907 -1.5098186 2.8540275 2.436017 5.1712923 4.165655 -0.946319 1.9752715 -1.7479151 4.6419625 -7.8692474 5.7602324 4.6882625 -2.9836583 2.858439 1.970227 -0.3748136 -6.8301606 2.3807065 5.606752 1.6640854 -0.60601324 -1.3935905 5.7993765 6.3769794 -1.2533376 -0.4381959 -1.6726545 3.6894531 6.2897596 -9.70478 -2.262708 2.1030438 -2.935689 -1.6784037 0.8277589 -1.3587946 -7.9738274 2.7188244 1.3588392 -0.45686185 1.3069756 2.0315616 4.4116426 -4.971757 -4.9532943 2.4387503 0.26681828 -3.5173097 6.2256927 -1.1575732 4.477526 6.7464776 -4.9762073 -1.5575842 1.2478908 5.9743366 2.0666747 1.2759677 -0.6054928 -1.3522769 5.5583014 2.947073 -2.4196112 -0.041806817 2.1528318 -0.9592272 -7.05389 -1.4178343 1.1389424 -0.23867494 -6.506661 2.2915292 -0.6431623 -0.049330916 3.0112104 1.6031597 3.005911 -0.6890091 0.60362947 0.8304473 5.5898266 -2.037448 0.9779381 1.0042042 0.25037754 -1.0197053 0.34230617 3.1520436 -1.7101394 -1.1167935 0.8254131 -2.5067298 3.7980084 0.19697484 -2.1070457 3.257172 2.882754 -1.5027771 3.8299243 -0.19811031 -0.07323154 0.9022471 -0.16660759 -0.3141073 1.401041 -0.22498883 -5.820278 -0.5265501 -3.9529026 2.490075 3.693739 -0.13257553 0.022185113 -1.0902104 2.330494 6.502501 0.7271514 -3.6188228 -1.1472864 -1.089087 -2.293829 -1.6475853 -2.6903682 -3.667496 -0.031989597 -1.2572731 -1.7513297 -1.0243412 -0.012031209 0.7789694 1.4231746 0.68042415 -3.7420259 1.3923266 1.1882342 2.5368679 2.9051185 0.38855228 -2.009623 -1.657984 2.7955463 -1.3800384 -0.21121763 -4.7692556 0.04537551 -4.8308063 -4.2051063 1.9719884 -4.486664 2.7382874 0.6079633 1.5059978 1.4873341 0.8631676 0.13814034 -3.9401004 1.626597 5.3212233 2.7414255 -0.16298881 1.7409385 4.5843525 2.3762856 -0.39282823 -8.876078 1.5035602 -3.8743694 3.6286173 3.137308 -0.8989001 1.4551126 0.23342758 3.9154584 3.1669493 2.377071 1.3989983 3.565746 -1.1711891 0.93451107 -3.3828824 0.3368827 0.12197208 1.3734281 3.4048655	Nigerapyrone C is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of 2-pyranones and a methyl ketone.
156615	-2.0785952 1.5470195 -0.86853284 -1.6756989 1.3062806 -2.7737825 -3.2976315 1.2204242 -1.249333 -0.075416446 1.1114815 -3.6190033 1.9184475 2.9632134 0.7396519 -0.49102014 -1.6527039 0.7549583 -5.183113 2.375112 -3.4277673 -0.47946176 -1.6692293 -1.9757304 -1.1833074 1.1118054 -1.4109769 2.368084 -1.9656004 -2.0415668 0.64848125 -0.779799 1.1019665 0.635134 1.2894963 0.42168352 0.7479017 0.8989425 0.5010245 0.7971742 -0.84520286 -1.2941628 -1.0928345 -0.7879619 -2.944316 -0.97597516 1.5152141 -0.13110802 -0.0580669 1.1054258 1.3897277 0.18027847 1.155243 0.9271482 0.035365567 -1.4679234 0.7483548 -1.6171484 -2.4102664 -1.8715816 -2.5083292 -2.059181 2.5522985 2.6090574 -1.6451714 0.90886617 -0.021138877 0.7554785 -0.6337663 0.11071604 -0.9143741 2.8185196 -2.2868953 -1.7851781 -1.5808078 1.5069029 -2.1171205 0.32248878 1.2583977 4.039153 0.3589195 1.2598308 1.1150281 1.9923526 -0.3032632 -0.06261431 3.6918824 0.16862659 2.4949386 -0.52157253 -2.739196 -0.8609165 -1.0372527 -0.6293233 -0.5927255 1.2099222 -0.8893175 1.8856057 -2.7031412 -0.5578682 -0.042373277 0.55179626 -1.0972781 -1.6070411 1.0316517 -1.8240597 1.838707 -0.8755134 -0.7133453 1.1266452 -0.012620315 -3.6848528 -1.9945202 -0.46176848 1.97134 -1.2207271 3.2215369 1.5928 2.5964398 2.3641114 1.0740377 -0.46671492 -3.5590267 1.2676767 1.9372518 -2.5090573 3.5462613 2.9047825 2.26424 0.14157805 4.5303493 -0.095008984 -2.9094589 0.9807285 3.4568415 0.8172901 -0.58448476 -2.1366937 4.155761 2.3496747 -0.28812212 -0.14854066 1.070884 2.6292098 3.581947 -4.9543023 0.3880053 1.1535907 -4.5525436 0.8842393 2.0720165 0.5778015 -5.833731 -0.23185375 -0.48259437 -0.5653853 2.4506009 1.0478628 1.4085976 -2.7183988 0.117820784 1.5896533 -2.109965 -2.875455 1.288285 -4.2870474 3.2367964 0.8586638 0.46898168 -0.5753339 -2.624959 0.20489818 2.121414 -0.9842946 0.47884834 -2.3769636 2.4316807 0.9601128 -1.7070564 -3.386749 2.5525403 -1.000657 -0.8621193 -1.507309 5.196702 -0.8125361 -2.347583 1.7130272 0.40303445 1.2928264 6.5926905 2.6451938 -0.5430591 -2.3995502 -1.7751006 -0.40829644 -0.48803753 -0.59382457 0.12875038 -2.3397632 1.4687302 -3.564713 2.010944 0.012684979 -0.6361574 1.9148077 0.992108 0.48926395 3.2931075 2.4299023 1.2854252 2.0912411 0.88461816 2.2084649 1.4118459 1.8078903 -1.1632833 2.8850813 0.008908033 -0.31679052 0.388389 -3.7832596 -2.4016757 -0.66005105 -4.4358544 -0.0815551 0.13631229 -2.4244735 -0.40077615 -0.5214245 -1.5791788 3.1994393 -0.48701012 -2.16659 1.8690248 1.1383557 1.0929888 0.513001 1.6960816 0.87188905 0.7380826 -1.1947603 -1.0180192 -0.3734172 1.7479272 -1.1337138 0.82123035 0.29864508 -1.1459444 0.6882104 1.761834 1.7332469 0.479462 0.95866 -2.4709094 1.4980918 2.13662 -4.1269517 0.30694598 -0.27725485 -0.8267448 -0.62964517 -1.3888878 1.2071136 -0.43021604 0.19237746 0.7275743 0.70604783 1.5750906 0.6740342 -0.8064687 -0.046089977 0.39734024 2.5872126 4.460335 -3.1514893 2.7758904 0.99063736 -1.5159957 -1.7879488 -0.6772411 -2.5162673 -2.5868452 2.6990194 3.3887277 -2.585429 0.39900443 0.05056863 0.87116283 -2.0444217 3.6107247 0.984295 1.1015162 -2.6053174 -0.8659276 -1.5922807 -0.4107849 0.7826699 0.4013128 0.5568459	(R)-alpha-methylhistamine is an aralkylamino compound that is histamine bearing a methyl substituent at the alpha-position (the R-enantiomer). It has a role as a H3-receptor agonist. It is a member of imidazoles and an aralkylamino compound.
5280460	-2.5435705 1.4572849 -0.79593205 -1.2379307 -0.13936143 -4.964304 -4.0378036 1.6909051 -0.41863438 1.306927 5.466298 -5.916715 0.5636881 8.099345 4.683619 -1.0017575 3.0970066 0.60410464 -8.053714 3.6765053 -2.4265835 -3.0875146 1.3878045 -3.5399113 0.81945777 -0.6169927 -1.6941569 5.8096185 -1.8017354 -2.1365688 0.3433448 -1.4459915 3.1228552 2.8743384 0.24035278 2.877183 0.62637556 1.7690675 0.7710085 -0.993169 -0.5308764 1.8109745 -0.4285886 -4.95538 1.8759238 -2.732836 5.6167803 -3.1053913 1.3317914 4.1610165 4.2718062 -0.6234108 2.3236146 2.5086408 -1.0172024 0.93754345 -3.9600487 -3.2954745 -2.3889947 -0.4317456 -2.565232 -1.5567378 -1.8097595 1.3535713 -0.40807325 -1.3749117 0.98853916 1.1599575 0.20450437 2.374218 1.9086994 -0.9859091 0.11858125 1.5668995 -1.8858796 -2.2588673 -4.7537255 7.2177434 4.7889104 4.7654123 0.6027213 -3.1745915 0.7689538 -0.49813634 0.8245974 -0.8730288 -0.9518881 -1.7524405 6.504035 -2.4025395 -1.386023 -4.193428 -0.11107002 0.037158296 1.8785506 0.86131406 0.988916 0.5249287 -2.381626 -0.08467175 -1.7451593 -4.8118796 -4.049522 -1.6000702 2.2866867 1.7692102 0.22151737 -4.3109484 2.1825066 -0.20761438 -3.46252 -1.1355761 -2.176228 -0.17391391 5.0302434 -1.9808275 0.8204013 -0.91836005 1.3259131 3.9879758 3.1118734 0.17325252 -3.0226796 -1.9686989 5.0424633 -5.0817847 3.2537546 3.9940991 -3.0780365 1.6902269 1.9112262 1.1374557 -5.0175047 0.4577074 6.3378778 3.7180362 -1.1058284 -2.225716 1.4318349 5.1775064 -2.277246 -1.5669899 -1.3847184 3.3822424 6.8456283 -3.8830178 -0.67672247 0.55564296 -4.114242 0.14761093 5.4886613 -2.1399803 -8.894961 2.1214309 -2.3945389 1.8806282 3.2664626 0.004556194 0.21608794 -5.1431255 -1.627139 -0.16348404 -1.5179203 -2.3635066 6.662459 -2.2147062 6.371836 3.7053888 -2.3156495 -2.8180254 1.0638856 1.4208499 3.8090167 -1.3025113 2.0176737 -1.234593 3.2843163 0.66504514 -3.1423688 1.7968326 3.4963667 -1.0834947 -5.3025875 -1.7368603 2.3853877 -0.59669816 -4.4103847 2.3419724 -0.20041174 0.87272483 3.2222598 -1.6517918 0.49331772 0.01920247 -3.9364207 -0.7516449 2.514476 -1.490922 -1.408176 -1.2539073 0.95621765 -4.8272057 1.5685399 2.6453063 -0.5808041 0.21265963 -0.99417853 -1.3985584 3.3370652 2.0026476 -1.6086296 3.5590975 0.3651898 -0.18935856 2.5729601 1.0933393 -0.71048844 3.7075987 -1.1701336 -2.107626 2.1022272 -5.593562 -4.4128056 -1.9683878 -4.0692296 -0.8298577 5.0756836 -1.4653299 1.1195 -3.5748906 2.8637655 6.992417 1.6393234 -2.0111246 -2.7585344 -0.21984923 -1.323368 1.6179924 -0.1990255 -1.9391232 0.7436272 -3.8379545 -3.5321872 -0.53293395 0.8399315 -0.928076 2.5407913 -0.06432304 -3.099311 0.99087965 0.69383675 3.8504465 3.6800952 -0.13138142 -3.0437639 -0.2695804 1.3034388 -2.8692672 0.3979289 -4.6565866 -0.49664998 -3.152597 -2.9120817 3.988511 -4.392408 -0.10598162 -2.0496912 0.29620928 0.19404536 3.761857 2.4836977 -2.7194057 0.2617851 6.055306 6.861141 -1.6936786 2.9044836 3.8055794 1.808842 -0.58121127 -6.3964963 -4.202286 -3.8741233 5.0680017 3.7453303 -2.4503086 2.4876337 -0.48884207 4.910029 0.8392043 0.49983948 0.7175146 4.9548035 -1.9754066 1.8553797 -2.3411243 0.51451886 -1.4646435 1.2860953 3.1242833	Scopoletin is a hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6. It has a role as a plant growth regulator and a plant metabolite. It derives from an umbelliferone.
53435015	-0.39926705 5.14504 -1.784637 -3.7021742 -0.8948518 -5.9803715 -3.4119892 4.1317134 -0.896895 1.3494732 1.5913111 -3.8020077 0.08371432 0.87931293 0.9981587 -2.3784394 2.5785465 1.3751903 -6.7543297 3.2150044 -2.694403 -2.9311602 -0.15686424 -6.9546003 -0.2930497 -0.9923633 0.35257033 4.4704432 -2.8832316 -5.2266684 -1.4068811 -2.6168845 1.8593962 4.2878847 1.4248723 4.667297 1.4201488 5.2265534 0.105282746 3.9493892 -3.7270453 2.6981478 1.3645523 -3.3224137 -4.815339 -0.70059115 1.890593 0.651788 -2.3475232 3.4906693 6.03531 0.60512936 1.6792799 4.139257 0.7251206 -2.0225146 -1.2694323 -3.1288023 -1.271934 -0.4804466 0.034631263 -2.6994529 0.14931996 3.7384424 -2.1817746 2.9375243 1.0619326 0.5995815 1.2600695 2.2424593 1.3339639 3.1949735 -3.4869156 1.0345159 -2.2310655 -1.3337022 -5.1242814 3.4468937 3.414253 5.0887995 -1.2738345 -4.315858 0.49785602 2.0896192 -0.11639142 -2.2148046 -1.5523897 1.7034054 5.567584 -1.5130652 -0.68137777 -1.2268484 0.86152554 3.271885 0.11651061 -0.3416925 2.0392065 -2.5400155 -3.467065 -0.10523687 -0.5944835 -1.0792198 -4.0580916 -3.0414066 -0.13311252 0.34793615 -1.07247 -3.5742486 0.71930003 2.6811259 -0.8757702 -1.5766501 -4.566749 -0.71910965 2.6868756 -1.1871243 2.4425046 3.0213299 0.89813364 4.846404 1.9515564 -0.72688764 -4.3329906 -2.1093545 3.4585905 -5.04132 5.328118 4.72198 0.24508673 1.2732224 5.256053 -0.12142354 -5.6954403 3.513854 4.753303 2.5094364 -1.285701 -1.9858673 6.2649746 4.0965095 -1.687776 -0.26409933 -1.9443798 2.75709 7.968925 -8.463473 -2.711982 3.74046 -4.184059 2.2672305 4.7824225 -2.5261269 -6.9488826 1.4452138 -0.56231 1.3787749 5.509172 2.1244159 4.9975414 -4.2507863 -5.78425 -0.76829284 -2.9622536 -1.8244388 3.227872 -3.7831829 8.962889 4.109357 -5.643182 0.0934255 1.9825526 1.3159559 4.5423436 0.19862707 1.3966007 -1.3726143 7.067079 3.6425524 -4.8871655 -3.1536913 5.1236897 -2.0799246 -5.887558 0.54866964 3.374894 1.7534459 -5.1843085 1.7303066 -0.39714837 1.9899791 5.2291064 2.0953736 0.71503156 -1.439018 -3.9815729 -1.4958247 3.7935274 2.3620157 0.47169355 -0.7445325 -5.060153 -3.7486 0.44077128 5.0577455 -0.78046405 -1.0259627 2.8375816 -0.40240154 4.071815 3.9199414 -1.3423003 2.9764931 1.5354742 -2.0539417 5.365185 0.21773306 -5.0340104 -1.1361556 4.2751074 -1.5099792 0.1963093 0.46197534 -6.6567516 1.7612526 -8.282844 0.6305689 0.9725918 2.3013232 -0.9858665 -0.5263804 1.8764355 5.7388062 -2.437553 -2.3051648 -1.0318519 1.5133028 2.2962394 -0.027028298 -1.9623339 -0.3654555 0.40117583 -1.4801764 -1.7862805 1.0709587 0.0016143322 -4.4523773 2.6726167 0.61733854 -3.8351643 1.7533134 4.935276 2.399997 0.6230214 -1.2617695 -2.5119429 -0.41257846 4.143407 -4.3317842 0.7882937 -4.3353233 -0.19688243 -3.7826703 -2.9025307 -0.8417476 -2.1521409 -1.3928604 0.03855525 -0.5223631 1.4652108 -0.55352086 0.34037164 -0.13448654 4.032864 6.64832 5.4657183 0.013231099 -0.7939065 -0.22012632 -1.4592316 -0.8901051 -4.9186497 -2.6066926 -0.9280128 1.3379672 3.0042675 -1.5864187 3.1071053 -1.6407431 3.342814 -0.12828831 5.0770245 -0.36618832 4.9138813 -2.0300448 1.6513076 -4.535223 2.1926665 -0.754261 3.1809626 5.321483	Mono(3-carboxypropyl) phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 4-hydroxybutyric acid. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a phthalic acid monoester and a dicarboxylic acid. It derives from a 4-hydroxybutyric acid.
123132023	3.2003837 4.6898828 3.1141872 -9.968392 -0.66218835 -6.9299746 -2.6003098 6.762373 -6.3692327 4.6828866 6.69639 -8.039517 2.2974179 -4.4790726 -2.8430266 -7.084589 -0.790655 4.8342323 -8.451018 0.27646405 -7.464178 -6.2537084 -2.218317 -13.742771 -3.059567 8.303075 3.650778 8.87637 -6.1257544 -8.711129 -1.4208112 -8.296911 -0.25890604 7.400331 8.043063 6.2830486 -3.5577211 13.309796 -1.4333735 11.794561 -2.5001178 -9.381095 0.10130754 -1.6179918 -11.542001 2.086427 -2.3048027 3.2971585 -3.367054 6.1938868 9.380081 3.9722407 7.0731797 7.8950286 6.099371 -6.062613 2.8689601 -1.6353749 0.11155203 -2.7538583 -0.34211177 -9.265819 1.5689597 10.857676 3.4389467 2.4502525 1.8041832 -1.0759686 4.9429526 -3.8703942 1.9975904 0.75846434 -7.202206 3.2258544 -5.0404887 0.05660393 -2.8393617 3.6954052 1.2543424 2.4517536 -8.14423 -4.8357153 -0.77260685 7.3384085 3.3806658 -1.411257 0.86594343 5.476165 9.4369335 -4.462932 1.7123377 7.04278 4.74513 0.6101237 -1.4015313 -0.29903847 2.0514555 -0.69395727 2.275995 5.8081794 5.119688 3.8388145 -6.4675546 -2.9553204 -8.9798 3.8457274 0.15476038 -0.8038919 3.772238 9.498392 -6.5106544 3.3233657 -9.926805 -0.7549385 1.1707497 -0.7549385 -0.34011334 4.0813127 6.4031096 10.046967 13.036071 1.035856 -4.667575 -1.4271917 4.7060814 -15.339573 9.265365 13.677428 0.0053314567 6.762582 13.369764 -6.7746735 -5.43652 5.0690446 7.506764 -2.6302285 3.511624 0.70487756 16.661835 -0.34697586 -4.9617343 0.49847913 1.7428321 8.140709 11.653354 -16.38371 -3.7312615 10.18914 -8.053885 1.0160794 1.5833656 -0.3750156 -9.078712 1.8305956 -3.8522182 2.0961626 7.3413725 8.962172 14.893441 -1.5500401 -14.406164 4.1267104 -5.073548 -9.143725 7.644877 -3.7788196 6.283089 9.84363 -7.1108265 7.323514 2.7026873 8.660541 -0.8362649 2.4336674 -1.4405417 -1.8588678 14.278089 7.1551003 -11.404871 -14.717158 5.180655 1.2511144 -5.717411 3.5307193 7.649244 4.026454 -4.329018 1.7564597 5.068107 10.4161825 5.2310863 14.847313 -1.8173842 -1.8988469 -3.2327762 2.432101 3.0774918 7.470949 4.8571362 0.047983125 -8.445409 -1.2749568 4.2471666 5.6481404 0.21168682 -7.8811507 3.0574496 1.5216867 2.5814002 2.4159412 -4.6099086 -0.17841741 4.732789 -9.11873 3.703627 -2.0915666 -8.997358 -4.51809 8.162363 -2.0774908 -2.3456063 7.672858 -7.5042057 5.5977035 -19.274868 2.259377 -3.8912141 0.89696836 -8.423461 6.5577183 0.32173917 1.9480281 -7.502228 -5.638542 2.8536038 1.0375736 12.235136 -1.5500327 -3.853341 0.77620363 1.4363235 -2.211188 1.1632121 -3.1622605 3.743854 1.0400213 1.7679515 -0.3711763 -5.4712963 8.383577 9.492746 0.5270153 -1.7427424 3.7942393 0.23785469 -3.1460676 10.30957 -7.069623 -5.2048006 -6.117655 3.6084692 -7.649184 -1.1311498 -3.2576473 4.4013233 1.8341553 1.64373 -4.2092834 9.921923 -4.7262836 -6.016403 -2.1171305 5.245676 6.2180643 2.322042 9.037859 -1.5612736 -2.2635248 3.5699453 -4.9838114 -7.641952 1.2002181 -3.5270152 -2.6602652 10.026317 4.2913933 1.8650237 -1.9874507 7.2193995 4.9322486 13.111365 2.7293558 6.653752 -1.6001952 2.2215216 -7.3188844 4.9033413 0.4130051 6.4530873 4.741551	N-oleoyl-L-glutamate(2-) is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy groups of N-oleoyl-L-glutamic acid. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-alpha-amino acid anion. It is a conjugate base of a N-oleoyl-L-glutamic acid.
24802251	-0.42421344 4.651061 2.2460241 -3.4570658 -4.2957783 -7.4258103 -1.7287805 1.3838555 -1.0400991 1.2506803 3.854257 -4.467799 -0.8857008 -0.18481395 -1.4947207 -0.9086741 -1.4680369 -1.1228138 -7.332997 3.0206134 -5.2614746 -5.603826 -2.4475553 -4.2764106 -2.6064715 1.7975931 2.267638 2.6612358 -1.5829166 -4.4047303 -0.3243758 -4.613815 -1.0135125 3.032613 3.4758267 3.5866256 -1.3568704 3.4782164 -1.5332483 4.940255 -3.0363426 -0.7427662 -0.8563097 -0.9843336 -2.667507 1.5591513 0.24943598 2.0853102 -2.8934255 4.105479 5.1222277 1.177422 1.4797581 2.3671827 3.3549376 0.6590865 2.5126104 1.7135715 -1.1232988 -1.3058366 -0.1897521 -3.5274832 2.775167 3.2785692 -2.1267855 1.1175896 3.9883947 0.58103883 -0.32498455 0.57035303 1.8274387 4.4851146 -3.2304182 -0.52756447 -3.373716 -1.07793 -3.1791053 0.3404217 0.2767477 2.742908 -3.70046 -3.8338451 -0.53664327 1.3465772 2.4870071 -3.7705014 1.4529104 3.9672737 3.8369899 1.182961 -0.67965305 -2.1793773 -1.1311274 2.102766 -0.011866897 3.8528333 1.0444944 0.22502716 -3.0826557 -0.17087485 3.4654233 -0.4201869 -3.6773248 -4.403237 -0.13116488 -2.9538245 -3.387162 2.9996707 -0.19341858 0.9229317 -1.2469368 -3.6483798 -2.582769 -0.1436075 3.2753825 -1.0507272 -1.4863847 1.8101858 2.4261973 2.2430577 2.0844188 0.850883 -4.4636374 -1.1349106 0.27152327 -2.100056 4.2055626 6.407236 -1.7193187 0.52726436 3.0878906 1.8107775 -4.3264666 2.4032125 5.059624 -0.5061723 -0.62538606 -0.60997444 8.136189 -0.30916435 -2.069424 -0.6664522 -0.03570363 4.118348 6.440341 -6.3319497 -0.46677727 2.7288332 -0.14574209 0.9633385 0.3300366 0.69291294 -5.730575 0.29476362 1.932113 1.2497803 4.9935484 2.7531579 3.70898 -1.1022891 -4.687413 0.9370843 -0.31613868 -3.4249258 1.1837039 -2.3483481 6.5811954 0.37748125 -2.1547227 2.265706 -0.524884 4.401183 1.8694739 -1.278816 -1.8304628 0.29931855 6.7552714 6.1732793 -2.0159683 -5.862207 0.25091916 -1.3901771 -5.3468657 2.5932033 1.3954794 -0.58357835 -0.9388473 0.7973366 2.8931866 2.3297775 3.2995164 4.918684 1.365196 -1.3320616 -0.5589645 2.0022583 3.2617764 1.7172776 -0.5602323 -1.6829154 -1.8813107 1.2240651 2.7026951 2.991845 1.9079819 -1.2417543 0.33864915 0.80758655 2.5785294 1.9714286 3.1037784 -1.3575344 -0.54004025 0.9801095 0.8528278 1.9652137 -3.7381701 -0.3657517 3.423769 -0.9263634 -0.3547053 1.4774184 -0.8074196 3.3171098 -5.7123437 -0.7037977 -1.2809223 2.7319255 -3.5331168 2.734815 1.210472 2.65496 -2.470121 -0.09720945 2.8141484 -2.6370907 2.0344136 -0.71105933 -3.245714 -1.72729 0.8861356 -0.23236197 0.21524568 -1.5518811 5.2047906 -0.8364066 -2.4250147 0.28812236 -2.1439722 1.258379 4.3843555 2.2880352 -0.8863617 3.4280727 -0.4005904 -1.536938 2.3634198 -2.486929 0.34850603 1.516043 1.4920703 -3.4728959 0.77686286 -0.62928486 -0.19935295 1.5684017 2.4593415 0.274455 4.1231346 -3.7806273 1.3623552 0.4150847 -1.2309959 1.4696219 5.8329835 3.9938762 0.15414679 -2.9755223 -0.9154911 0.09571719 -1.6066335 0.72669613 -0.5198973 0.3203972 5.486547 -1.1495407 -1.1227872 1.2381418 3.5266058 1.0508485 5.351539 -1.0102203 5.0740833 -5.5992317 -1.2723378 -5.370002 -2.6241589 -0.12439288 4.479586 2.0589838	3-dehydro-D-gluconate is a keto-D-gluconate that is the conjugate base of 3-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group. It is a keto-D-gluconate and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a 3-dehydro-D-gluconic acid.
12025	1.1630439 2.074651 -1.8789809 0.7749351 -1.6473421 0.84609306 -1.1896291 0.06784706 -1.1719325 0.12474204 0.5861326 -1.2667834 0.017044876 2.1127431 -1.5972394 1.061369 1.9093869 1.2961276 -0.3847176 0.9720031 -2.1741111 0.29623175 -1.4016225 -0.45547697 -1.0188785 0.3330371 -0.3720817 1.7683502 -0.24681693 0.15795904 0.113144025 0.17941403 1.3589007 1.4737601 1.8804159 -0.21584006 -0.32576913 -1.0886502 -0.4066904 -0.14482853 -0.7353135 -0.035419613 0.48468885 -0.46908775 -0.24967612 -0.23588426 0.7612033 -0.5946705 -0.99482185 -0.32263136 0.79685926 -0.15800041 -0.021647125 0.46794137 -0.601994 0.98803896 0.43583113 0.022781353 -1.4806627 0.2771942 0.5010407 0.0879685 -0.51955074 0.5734283 0.02166459 0.5730537 0.5231487 2.3713055 0.2553256 -0.8869742 -0.027382158 1.5247804 -0.0489112 -1.9124106 1.7807899 -1.6608129 -0.27935857 2.4561882 2.3935404 1.4212066 -0.75588125 -1.9813275 -0.26785016 2.3571332 1.2860941 -1.4612799 0.80209774 -0.8080212 4.495865 -2.418751 0.48026308 -0.6269422 -1.1591227 0.8230701 -2.154457 2.772734 -1.1244338 -1.0658523 -1.0010546 0.17900138 -0.0057852864 -2.8265789 -2.5921922 -1.0487565 2.38035 -0.26156715 -0.9135583 -0.93685544 -1.443223 2.286061 -1.2450769 -0.830537 0.26228133 0.45903924 2.1224806 -1.2583762 -0.29108447 -0.98365134 1.767837 1.5501084 -0.3414691 0.09618475 -2.7873359 -1.4987495 2.3935297 -1.913736 3.2450035 1.1289684 0.712913 2.8817625 1.5353228 0.36887512 -3.2141085 1.5850292 3.3824265 0.54660386 2.2962472 0.652468 0.86660963 2.507978 -0.022701949 -1.0728049 0.580913 3.2413452 0.014233574 0.43029135 -1.2214419 2.0164065 -0.05778475 -0.17766029 -1.2672589 0.14166293 -2.6806252 -0.68920475 -0.19494307 -2.0301788 2.1931646 -0.12632877 0.4794288 -1.3184482 -0.61976665 0.62845194 -4.170622 -0.9171462 -0.76512474 -2.0783443 1.5949881 0.6146498 -0.12459105 -1.3180202 -2.1596746 0.0679421 1.003027 -1.1305373 0.016149722 -0.65118647 -1.4570428 1.6040686 -0.012307376 1.4091235 0.8628573 0.37312278 -1.3848829 0.092225134 2.2501252 -1.206696 0.38442007 0.7821287 -0.067124635 0.28473487 2.120943 1.9504268 2.4654348 -1.4909852 -2.2037966 0.5836829 1.170806 -0.4940246 -0.84228307 0.067105345 0.9652654 -1.4489766 1.5585065 1.7499725 0.95904624 2.1572793 0.57701397 -0.67200315 -0.52456933 1.7475836 1.0317628 0.28700516 0.5313369 0.46320826 2.7183979 -0.1960912 0.48528254 -2.2207232 -1.7003103 0.7865859 2.0596616 -1.9240253 -1.1399819 -1.4773263 -0.8692236 -1.3868659 0.7282892 -1.7051494 -1.0351071 -0.71495366 -1.7416039 -0.7709992 1.4281747 -0.20936254 0.38925222 0.6383364 0.40809467 0.5555271 1.417304 -1.1764959 -0.47214383 -3.133047 -2.3737676 0.68051654 -1.4580978 -0.8317139 2.0239272 1.2843449 -0.25081608 0.31371602 2.005195 1.0852429 0.7706231 0.5516787 -1.811002 1.4108591 2.035901 -2.3278291 0.723584 -1.02839 -2.512903 0.044656396 -1.9276783 1.0130626 -3.2905228 -1.3218883 -0.4375802 -0.42981195 1.9884087 1.2102711 0.61539423 0.039226487 -0.83790505 1.577514 1.3656386 -1.6931049 -0.45354483 -0.8572357 -1.5811306 -1.9880213 -3.188637 -1.895266 -1.8926176 0.8139346 1.0705395 -2.4249976 -1.6640748 -0.5335763 1.5747495 0.4359712 -0.23222856 -0.98010063 1.9136114 -0.044294357 -0.045360714 -1.4980927 0.72640413 -1.2555032 -0.8029393 0.9426699	Pyrrolidin-2-one is the simplest member of the class of pyrrolidin-2-ones, consisting of pyrrolidine in which the hydrogens at position 2 are replaced by an oxo group. The lactam arising by the formal intramolecular condensation of the amino and carboxy groups of gamma-aminobutyric acid (GABA). It has a role as a polar solvent and a metabolite.
11559	0.9852824 1.6133541 -1.5653917 -0.41338372 -1.1624095 -0.94083405 -2.1460323 0.7939217 0.97638714 1.0748863 0.52031 -1.2113171 0.31438926 4.0281606 1.0507326 -0.679605 1.7245722 0.3751966 -2.1198158 1.1916687 -1.1356369 -2.9394016 -2.1227922 -0.12979831 -1.1051775 0.61041486 -0.4018639 3.1109657 -0.13479838 -2.2080505 0.37323427 -0.8163956 1.1157454 2.0331397 1.793176 1.16632 0.38625038 0.57414037 -1.2778568 -0.17663953 -0.56648684 1.1854917 3.1239548 -0.82766485 -0.07192585 -1.3494871 1.322964 -0.84925735 0.16615142 0.8625031 1.9185212 -1.10145 1.5462233 0.6804727 0.23700958 0.8600993 -0.78456503 -0.6380806 -0.13249698 0.23276663 1.309588 -1.0264595 -1.2853823 1.2435108 -0.6538425 -0.6206933 0.476753 1.8073862 -0.7820114 0.48161915 0.420416 -0.10817028 -0.22731674 -1.3447433 0.690086 -1.3026865 -0.92484343 2.4954555 2.1494021 1.9546316 0.26349914 -1.0664967 2.0411012 1.4566144 0.22358184 -0.99902904 0.8607632 -1.8531679 2.7785866 -2.1315267 -0.6078503 0.021509066 0.15952836 0.010447171 -1.0848354 1.4193769 0.061705414 1.0567378 -1.1969607 -0.57562447 -0.81944656 -3.1947079 -2.3418012 0.030692201 1.8468772 0.5738283 -0.3388123 -1.6168861 0.28833655 0.17293277 -1.1900249 -0.13437027 -0.6663061 -0.7949312 1.9379194 -0.65551484 0.664551 -0.95036674 1.9088751 1.9155657 1.0457767 0.0998617 -1.1891093 -0.6881176 2.454139 -3.2706933 2.856713 0.47854966 -0.74804443 2.1536744 1.487083 0.8955366 -2.453952 0.082935855 3.4896271 1.2077005 1.2366563 0.7388134 1.1636875 2.9976 0.07518307 -0.7347732 -0.8430994 1.3590324 1.655451 -1.5085976 -0.61541533 1.1870173 -2.0520818 -0.8499999 0.47255486 -1.2011012 -4.2539573 0.2474426 -0.0066363737 -1.1265924 1.8690171 0.50805235 -0.020037852 -1.7062491 -0.85103387 0.8279699 -1.5183537 -1.5683217 0.45368156 -0.30094045 2.271466 1.3930831 -1.4732196 -1.629349 -0.22882615 0.84093934 1.4301159 -0.3414536 -0.47056094 -0.57784826 0.40571123 1.6121967 0.40140817 1.8144382 -0.06165187 0.7642031 -2.4892786 -1.4281096 0.30404633 -0.80290544 -2.0594494 1.1874093 0.5729059 0.16117887 1.3740245 1.0291452 0.18729618 0.08417567 -0.77094865 -0.27294388 0.9626144 -1.2136021 -0.08384776 0.38371348 -0.14185572 -2.5790372 0.65072805 2.4511929 0.27881536 0.8769935 0.6215122 -2.1185215 1.3601928 0.7725074 1.1188196 0.9948062 0.3616408 -0.5898982 0.26064956 0.4199169 0.22425537 0.18651693 -0.94168276 -1.0614964 1.1855607 -2.282472 -1.107161 -0.2714922 -0.96538746 -2.2601314 0.8248283 -1.3898933 0.27012944 -0.8618207 0.8850497 1.087543 2.7746913 -1.4422643 0.70816374 -0.032455802 0.18404073 0.19051677 0.2421672 -1.8916765 -0.85983 -2.030047 -2.4050395 0.40134022 -0.14310634 -1.0684732 0.95902264 0.6454135 -1.1964724 -1.8217051 1.3123248 2.2651815 0.31975248 0.5145354 -0.106801026 0.94063103 2.0019174 -0.8920831 -0.42264584 -1.8566443 -0.75244343 -0.85753024 -1.8319346 0.19471723 -2.3074837 -0.4893322 0.29187545 -0.088163994 0.17124453 0.90658665 0.40283254 -0.30139196 -0.07262242 2.1001916 0.8708692 -1.7228107 1.043066 1.495496 -0.06367281 -0.97114915 -3.4227731 -0.7459953 -0.6250398 2.11918 1.3613499 -2.1473467 -1.6657859 0.53210133 1.9828646 0.7494569 -0.20652995 0.62425053 2.7425382 -0.38252336 -0.068969026 -2.8385487 1.4328732 -0.5635109 -0.44001448 1.7970403	Alpha-angelica lactone is an angelica lactone and a butenolide. It derives from a but-3-en-4-olide. It is a tautomer of a beta-angelica lactone.
138911123	-5.120367 17.279638 2.75274 -6.4959564 0.49150395 -48.186157 -4.4156756 2.3507576 22.307856 8.116954 13.141254 -21.67561 -16.975687 35.178665 22.519539 -0.8746867 21.28939 -14.373128 -64.36603 28.894926 -16.941217 -38.319878 -17.251318 -17.137646 -16.521282 3.7200856 2.147656 25.66335 -0.050882213 -13.205268 4.722599 -3.154757 11.300469 20.87828 36.976955 3.0564518 -5.8701534 21.091028 3.9619124 -4.6519375 -23.357414 9.645247 -6.7866497 -11.183232 1.622941 -4.4866734 10.090395 2.9990022 3.399135 48.974392 21.732552 -6.1523504 18.784777 5.427837 25.53804 6.8860784 -19.633451 13.284247 -10.013705 -2.263725 1.1282231 -16.523552 -3.9104652 14.054167 -11.399242 -2.9726477 9.065237 12.1075945 -1.7939727 -9.593042 7.0057273 3.7219288 -21.019781 11.360242 -3.4797413 -20.410982 -43.797005 40.1009 13.203039 18.542912 -17.068836 -19.173334 -7.901927 5.563465 10.7407055 -6.5732856 10.437344 -2.2667477 28.936016 -15.344519 -5.551883 -12.9387665 -1.9401659 3.9111903 -0.92522615 -7.346722 17.784895 4.218379 -5.3515277 -6.8091283 19.58954 -17.304708 -34.014015 -2.9838524 27.160015 12.622115 -2.305745 -7.8451495 5.6338243 4.109974 -20.06347 9.557082 2.6575537 -3.848826 38.897247 -23.800114 -6.4885445 6.983951 24.411592 23.905096 25.139725 5.4565907 -26.460068 -13.039968 22.993881 -48.590523 36.750835 22.15712 -34.67088 16.03344 0.7156467 5.6706114 -34.956116 26.092691 55.367165 19.573708 7.4037313 -14.692749 29.836761 37.9488 -18.187702 -2.862741 1.6933668 12.913597 51.468266 -22.11997 -16.63164 27.638294 -30.560467 3.696235 27.971014 2.9685655 -36.908455 10.996818 -8.767142 16.058123 40.553387 17.454832 32.1605 -22.764078 -36.42755 5.3484883 -13.417617 -5.7828054 24.392088 -7.5161686 66.18446 22.642828 -20.827768 -9.269588 15.805171 26.69753 21.279917 -5.6263885 -3.466247 1.8062503 24.405407 19.430964 -11.617514 5.1542993 -14.439564 -1.3165102 -35.01763 -7.2070484 6.790101 -12.3270645 -3.658006 -9.191543 2.437256 -0.16648634 19.073116 9.337982 7.763438 14.331582 -6.6957664 11.143703 10.9934025 -2.7379827 0.88376534 -0.050277747 4.981117 -13.161834 14.417312 28.68232 6.7553563 -2.8935711 -8.100549 -2.8144863 6.0171523 15.244965 0.066937655 3.0701418 -13.717462 -9.291994 -3.2112827 15.85035 -1.3496537 6.0708346 3.867988 -17.006683 -0.4167684 -15.104469 -9.479972 12.899023 -15.604771 -20.229485 -6.4871235 1.0395932 13.265572 -2.909188 9.505915 18.910679 11.174027 -0.6709199 -13.263611 -0.22201452 16.202158 0.09947603 -25.406586 -16.823107 -6.3612022 -13.443882 -10.554421 -1.9216174 20.54205 3.3091 6.9886403 -13.374882 -7.2448807 -4.462387 7.898394 16.41279 -7.740192 13.831562 5.640449 15.217019 4.907501 -36.51967 -7.6471562 -0.19910046 -15.713718 -16.473269 -5.807244 3.8238304 -9.722206 -4.7206798 12.594341 7.847301 17.489994 6.6177454 8.452987 -7.1617136 0.8105156 18.975187 38.40213 21.51235 5.173444 -3.1478071 15.365785 8.7467165 -13.905213 -17.069532 -4.7370915 12.071943 23.61662 -23.255327 -6.265146 -11.22698 32.17022 11.119749 4.479247 -9.393715 40.431774 -5.205558 9.660799 -31.68853 0.81680894 -13.927716 16.30093 11.226856	Montbretin A is a glycosyloxyflavone that is myricetin in which the hydroxy groups at the 3 and 4' positions have been glycosylated by an alpha-L-rhamnopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl group and a 4-O-(alpha-L-rhamnopyranosyl)-beta-D-xylopyranose group, respectively. It derives from a myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-). It is a conjugate acid of a montbretin A(1-).
72193724	-1.7636746 5.1015205 -1.4809765 -3.0718036 -0.055963874 -14.596594 -6.0952086 3.3906386 3.7666209 2.6143749 7.0622187 -10.221613 -3.942496 14.338144 7.8590918 -0.20279779 7.2652802 -3.1803176 -18.715866 8.097583 -6.264592 -11.265379 -3.8577616 -7.6015263 -1.6323607 -0.11024196 -1.1645832 9.368888 -1.6639255 -3.4711573 0.619029 -1.1276131 6.315219 5.3745804 6.744845 3.9051678 -1.0283399 4.498951 0.9016048 -1.6865175 -5.617484 2.3635552 -0.9427419 -6.0401917 2.6893902 -1.4332415 8.706224 -2.29072 0.107848056 12.7010765 8.307775 -1.6086134 4.9665446 4.9010534 2.3431244 2.389387 -6.9898214 -1.7147871 -4.3185215 -0.6156884 -1.5631691 -4.874044 -2.6172736 1.6497945 -2.2204757 -0.69632816 2.4629078 3.9619544 -2.473956 0.918741 3.171399 -0.15341258 -2.8890646 2.3095913 -1.8399965 -6.9478574 -11.532752 14.740642 9.1172495 7.378874 -1.5296503 -8.306744 -0.81396914 0.25202426 1.9190038 -1.8982579 2.185992 -1.5070443 11.828618 -6.131997 -1.3113009 -8.392378 -1.6961718 -0.87287176 -0.022557408 -0.7789442 4.0063176 -0.042167395 -5.8156166 -0.499691 1.7926328 -8.382111 -11.286019 -3.1755078 10.37723 2.981568 -0.5172035 -3.782251 3.3350532 0.011229247 -7.141721 0.36406645 -0.53444207 -1.0676876 14.134098 -7.828595 -0.43101656 -0.22795798 7.5414257 9.971154 7.347135 0.93604213 -9.004923 -5.410347 10.264817 -12.391346 8.147105 9.274522 -9.185372 3.307878 2.0373483 2.8639984 -11.6498 4.314349 16.931377 7.7815814 1.075537 -6.883007 7.202654 12.06808 -4.1806335 -2.1240966 -1.5426929 7.247471 16.342274 -7.675108 -3.3320448 5.8254514 -9.028582 0.16717234 11.818797 -2.4402988 -16.041224 2.6901176 -4.6747394 4.0997376 11.649821 3.2718868 5.1686907 -9.995332 -7.682607 -0.009216353 -4.049098 -3.8514829 11.34805 -3.7409778 18.909729 6.4003124 -4.9895315 -5.216735 3.0746293 5.5245485 9.426428 -4.362181 0.72574234 -0.8019529 8.05255 3.2404144 -4.8759656 3.5568955 0.80967915 -1.7293917 -13.145131 -3.3616745 3.3870735 -2.5665479 -3.6903572 0.41391766 -0.115485586 0.2122799 8.364385 0.09876178 1.4014592 3.329009 -7.628697 1.096859 4.8023314 -1.2122705 -2.1025321 -2.418884 1.3861465 -9.037975 3.5960758 7.1727157 1.4890021 -0.32922167 -1.5728854 -2.3781164 4.7213273 4.515656 -1.6510768 5.16545 -2.274811 -0.61052144 3.2040079 4.412145 -0.43370143 3.864011 -1.1872318 -6.336351 1.0554156 -10.252301 -6.893497 -0.11728524 -6.203669 -4.116907 6.483733 -2.6895127 3.8454385 -5.801089 3.9118586 9.491927 4.574749 -0.36639512 -5.4762545 -1.4772402 0.29085398 1.5120173 -2.9913385 -4.129352 -0.5059777 -7.857068 -6.3524675 0.7175369 5.411416 -1.7535257 4.962419 -1.2475203 -4.0407023 0.4453213 1.8417916 6.6546474 1.308722 2.422519 -2.6662302 1.837432 4.307367 -10.3599205 -0.09064084 -6.2028575 -3.142178 -6.547821 -3.9673166 5.5840297 -8.086499 -2.0309582 0.47829372 1.1656554 3.113311 5.5213575 5.2549424 -2.089755 -0.3279674 11.879154 15.593607 3.2437203 5.429668 2.513346 2.858302 0.6600426 -7.9774146 -9.300981 -4.4082246 7.5165834 7.3404536 -8.809678 0.81631935 -2.08011 10.833728 3.6786995 1.4928287 -1.193154 13.415575 -2.9611409 3.9824126 -9.724927 2.35488 -3.6311615 4.3601546 5.1312623	Kaempferol 3-O-beta-D-xyloside(1-) is an organic anion obtained by selective deprotonation of the 7-hydroxy group of kaempferol 3-O-beta-D-xyloside; major species at pH 7.3. It is a conjugate base of a kaempferol 3-O-beta-D-xyloside.
4167	1.9555337 6.366277 -2.57786 -1.3392824 1.3037047 -4.25887 -9.168945 1.6788095 -5.980394 3.9199772 4.645912 -4.794067 -0.65543807 8.511547 2.7087154 -0.13409817 5.022863 2.3024783 -3.739901 5.1847105 -3.9595926 2.4829879 -3.0627856 -6.537503 -0.5839628 0.28679648 -1.4019161 8.712209 -1.3696485 -3.7395477 0.24150057 -0.3545136 1.6356668 3.8978083 1.8012698 0.23820072 2.6302154 2.303914 -3.208905 -1.5513167 -5.1607814 1.1677175 6.771872 -0.5759611 -1.6008434 -3.173123 6.735481 -5.1110125 -0.07489587 -0.52938265 5.122283 -1.1891593 3.0758226 -0.63123417 -4.4634094 0.7681652 -2.4145422 -2.4160774 -5.679646 -0.74897456 0.40797037 -0.72884345 -3.1749303 5.148222 0.08021481 0.30523306 -3.2445638 0.8757539 -1.4689908 0.70839924 -2.0318835 3.6945145 -1.2520082 -0.5930822 0.420226 -3.4231167 -3.7882247 9.002708 6.5831676 5.69644 2.3818965 -2.939005 0.8809196 4.137556 -0.94526875 -3.5557697 3.1073442 -4.282042 10.318553 -4.1731524 -0.4614825 -6.1376204 -1.226859 1.4417939 -2.5408564 3.9688067 -4.4084516 0.08755688 -5.6872954 0.56323576 -1.1802827 -6.617729 -5.9622774 -0.95808756 4.520151 2.8064713 -0.97960705 -5.3202896 -1.2317324 5.027098 -1.2933849 -3.940662 -4.0273576 -4.2912827 8.101428 -5.9080563 2.4798195 2.5347075 1.6610985 6.123943 0.9960765 -0.6076564 -3.9615293 1.2806205 9.652019 -9.1852455 6.7227564 4.6028104 1.5281215 3.0054376 4.221527 -0.9673268 -9.6634245 4.383483 6.548303 3.7004435 0.32617655 -3.3301225 -0.7653089 4.0342364 -3.1608999 1.1387955 2.7979476 3.4048412 8.654753 -2.851381 -2.9982386 4.631699 -5.4937468 3.4933498 7.041693 -5.9042673 -8.386068 0.93176836 -2.6407773 -2.090921 1.8855937 0.3074698 3.2502055 -7.724308 -2.490194 -0.98231304 -8.925112 -2.683869 -0.4852451 -2.9398777 10.981262 5.263563 -2.166151 -4.0359716 -3.320079 -1.388185 6.845004 -0.70481455 2.7714522 -4.2235827 1.5484128 2.7573628 -7.8588142 1.597607 7.246407 1.2709241 -5.2224298 -2.451157 5.2207084 -1.7314625 -5.06614 2.730141 -3.3749394 1.4936438 9.106673 -2.0428414 0.9358738 -2.7545214 -5.0404816 -0.69103634 2.3063965 -0.8882915 0.17862046 2.8628201 6.2336116 -8.111613 1.9511337 1.4493663 3.6440206 2.1043859 0.878931 -2.9011827 2.438195 3.6828856 0.7184431 4.27951 2.2191868 1.9274919 5.585177 2.6591787 -0.88894427 -1.8069668 -4.1096168 -2.7864602 6.859402 -10.01141 -4.6457734 -6.5802593 -6.892167 -2.1362762 3.2943537 -3.9877238 -0.13276139 -1.4599577 2.3310409 5.207359 4.000368 -0.70852613 -0.99920845 1.5144727 -2.8175547 1.2879488 -0.67198324 -1.4261911 -0.75316334 -8.32342 -5.469005 1.1102911 -4.2347026 -1.6643517 4.205878 1.189197 -5.4277906 1.5813699 3.9905884 8.823244 4.694685 -1.4204285 -4.1543264 1.8331558 5.585271 -5.2098103 -1.3431675 -7.585549 -2.5131807 -1.3294276 -6.8650627 1.0350126 -7.4133763 -3.634276 -3.6305203 0.4726847 3.0084999 6.571045 0.67808443 -3.7805498 0.5138775 8.793853 10.309276 -6.2690463 0.27777204 3.121506 -4.529613 -4.471448 -9.791276 -6.4108872 -6.2513585 5.6125174 2.5005255 -3.429898 3.1167855 -2.1831384 4.9381013 -0.022642829 0.9049998 1.1024988 8.214428 -1.7696007 2.9935205 -5.267051 2.156691 0.47050565 -0.6983721 4.5977693	Metixene is a member of thioxanthenes and a member of piperidines. It has a role as an antiparkinson drug, a muscarinic antagonist and a histamine antagonist.
72551582	3.1790445 6.91446 1.5791514 -5.652987 -2.86702 -5.4406257 -5.2321634 2.678821 -9.25235 8.161183 11.796877 -5.159804 4.6848726 1.0928919 0.9871341 -4.3781896 5.3341374 6.765939 -10.660778 1.6224608 -1.1934059 -1.6667842 -0.627502 -9.352989 -5.1065726 6.0251713 2.6486902 12.155225 -4.509742 -6.1612244 -1.342106 -6.546838 -2.8929853 4.721837 13.552887 7.824498 0.0809004 9.892854 -0.66388744 6.8076825 2.130613 -10.578631 -1.4676038 -1.200079 -8.66035 4.5289993 0.2341951 1.2472024 -4.088269 3.4535754 8.809028 5.171547 8.604512 6.020565 2.8806894 -5.6500516 -2.094218 -0.06640236 0.3629314 -3.747986 0.77932173 -8.436323 -1.7874639 11.272424 2.5544624 1.663911 2.1347797 -0.24729195 6.107745 -10.849992 4.994655 -1.0593833 -4.3210316 1.5502441 -2.2674758 3.2744882 -3.079389 7.334512 4.2965007 2.8338985 -4.696003 -0.8005588 2.6743596 9.663823 1.6465681 -0.69177365 -1.9058006 0.6370014 8.559043 -7.920988 1.5250025 4.670054 8.427334 -2.599712 -3.2054584 -1.7455122 -0.49314123 0.26924655 1.9414302 3.3569052 4.316634 1.4049696 -5.6933274 -2.0593352 -8.639678 5.414994 -0.49772274 0.045224115 6.0459447 6.4448195 -5.430923 1.5651897 -11.819497 -4.2265396 -1.2707714 2.0996528 -6.320981 6.553126 6.241155 9.674524 14.4148035 0.41604668 3.6942549 0.2552048 8.16517 -18.819324 8.720463 13.09046 -5.0717797 9.552664 10.259646 -8.30414 -4.1120286 1.8035426 7.2995543 -4.451408 4.043267 -0.8447725 12.142014 4.157935 -2.870862 0.34861994 3.3508334 5.719965 8.342287 -14.734848 -3.431601 9.948122 -8.236605 -1.6152054 -0.66321975 -1.9509557 -10.574403 1.0664625 -1.9592166 1.8640606 0.9795712 7.409597 14.013737 -2.9366755 -11.872396 7.2546577 -0.93001276 -5.592793 9.280824 -0.048638813 0.9831394 10.445326 -4.0080514 5.7646613 0.36984777 6.4602823 -0.6258824 3.1536286 -0.073580235 1.566464 11.081638 2.1444783 -6.5463486 -5.975717 1.5584465 2.427107 -4.169417 0.24463326 7.0482774 1.952729 -4.276079 -1.206286 4.367485 6.82573 2.6519275 11.640383 0.77418625 -1.6997645 0.91839266 6.101365 6.1975064 4.755454 5.8581862 2.3604279 -2.6320002 1.5224103 3.2021112 0.4213586 3.4149868 -5.2244935 1.1158961 -3.3911877 3.4127576 -2.140118 -4.4866495 3.1764576 6.9729896 -10.356541 4.332744 -6.109583 0.6371397 -7.2537727 6.380677 -4.236157 -3.9181533 10.217676 -6.5701876 4.2035403 -15.928301 5.141853 -6.9525228 -1.9194608 -5.6090336 5.2077527 3.926429 1.2988307 -1.7225204 -4.7466364 3.0578475 0.02886358 10.46834 -4.2546954 -7.0309253 -5.499155 -2.420713 -1.4840244 1.2749221 -2.9029393 -0.00012713671 4.601832 -2.3575232 1.5274805 -4.413922 12.928509 9.301585 1.1076162 -0.9350904 3.0205448 4.0491548 -5.54412 10.425795 -4.165417 -7.9870243 -5.5171514 4.703628 -5.532754 -3.285492 -4.3362975 1.597977 2.5615504 6.5508504 -4.1323366 8.886505 -2.5793169 -6.3290987 -1.5363826 0.853466 3.4477289 -2.1654553 12.752711 0.33753845 1.3858765 6.763213 -5.5351214 -8.201729 5.8243403 -4.763333 0.32026437 7.7875476 7.283488 1.4899176 -4.958464 7.273181 8.242533 5.55004 1.8378291 4.5493956 -0.6954613 3.6979911 -0.18637927 3.011589 1.2640605 2.0146906 1.5592983	20-oxoarachidonate is a polyunsaturated fatty acid anion that is the conjugate base of 20-oxoarachidonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 20-oxoarachidonic acid.
54671717	0.12236476 3.4953074 -3.5261316 0.3506744 -3.392073 -5.1699877 -2.5370886 -0.82323 4.1403236 3.889476 2.081655 -2.8076885 -2.598765 9.0922575 0.5501709 0.7587241 8.017791 -1.3463223 -10.558664 3.98668 -3.4116304 -8.756419 -5.0736265 0.63072884 -5.2479053 1.1625389 -0.033114135 8.097205 0.7378267 -4.4635634 2.050836 -1.3211327 0.22694308 5.1712546 8.730923 -0.80698484 -1.4239849 3.6035063 -4.6908455 -1.5882798 -4.7277536 3.5174558 4.7478285 -2.8601384 -2.093441 -5.5885715 1.3303622 -0.04197234 0.2408588 5.3141313 4.6183057 -3.2861617 5.2849817 -0.9102551 2.769195 3.9623864 -2.4900582 3.2546282 -2.1302938 0.4226393 3.727807 -1.9445751 -2.48424 7.079785 -2.8738918 -1.4110043 4.23375 6.5450997 2.0758562 -3.7021034 -3.7673814 2.032568 -5.1315217 0.33842924 3.5686665 -3.8033419 -4.3500595 7.243542 2.848374 4.9775896 -3.1984744 -1.7324771 0.76407325 4.8102975 1.1248353 -4.5932193 3.7660017 -3.5598936 8.170537 -4.2798247 0.6516917 0.11304535 -2.2168121 0.82486427 -4.1487765 2.8624918 1.413764 2.3840237 -0.59689045 -3.439575 2.1313336 -6.326409 -6.9036655 0.31187785 6.893535 3.6053421 -2.434781 -5.1237855 -4.020101 4.50683 -5.741357 0.9387636 2.8566241 -1.9267359 6.960576 -4.6920333 0.24696107 0.061450757 5.1763525 3.9161139 1.8860666 1.3640902 -4.466822 -2.543635 6.457681 -9.697753 9.225371 1.985264 -4.0565257 7.0284114 2.858811 1.7007595 -6.917563 4.1353273 10.618191 2.1640973 4.8465014 2.4676518 5.074772 7.944477 -2.5579708 -0.503151 -0.95341206 2.3319337 3.017452 -0.23382306 -4.600474 5.1958556 -5.602542 -1.6089116 0.9447647 -0.7831556 -7.9954844 1.8493633 0.9050907 -2.7250428 7.630193 1.7179388 4.4832425 -4.9868493 -6.165662 1.6789175 -4.9272747 -1.5406822 -3.8620327 -1.5325835 9.976328 4.4398365 -6.9006243 -3.8029938 1.0598683 5.140731 2.340712 1.6942031 -3.6636121 -3.494746 0.34344885 5.665486 -0.42139632 3.5390441 -3.4061575 2.448827 -5.9823456 -0.95099986 1.4055634 -2.6573942 -1.3823432 1.313884 2.9490507 0.32069403 4.1983724 3.2883747 2.9889703 -0.5214704 2.4766204 1.0059106 4.574752 -0.015247956 1.073071 3.5157685 1.9980099 -1.5158548 3.1151507 7.3923473 3.2204657 3.053884 1.7235371 -1.5236528 1.4363159 2.9167302 2.307378 -1.003357 -1.7392224 -4.508968 -0.3420613 3.0362568 1.5659397 -0.42472005 -1.4991989 -0.90032005 1.6237733 -6.903859 -2.1011999 1.6793886 -1.297303 -5.90896 -3.1056957 -0.1061659 0.27222878 0.87606263 1.9364684 0.025009794 3.6556911 0.833389 -1.3691804 0.793555 3.2808256 0.20076218 -2.333005 -4.931797 -4.0091968 -3.457165 -5.2467365 1.5270529 -0.5673819 -1.2759346 1.4753282 1.8780277 -1.0405017 -6.3062763 4.7821307 1.830929 -3.3502195 3.7445142 0.3053111 5.1495504 4.519251 -3.9714582 -1.1518424 2.3439798 -5.473456 0.1101985 -3.435625 0.14260897 -4.660453 -2.6347415 0.75721 -1.5913639 3.6005614 0.42306393 0.73628557 -3.3475428 -1.1971172 3.2582572 5.3645835 0.1728789 -0.12554143 -0.19777831 -1.5082127 -2.5007799 -8.079412 -3.5599897 -0.36134458 3.9849603 1.348542 -5.9411693 -7.618566 -1.3379431 7.307697 2.432582 -0.6632025 -4.065879 10.79347 0.20941712 -2.2411935 -9.095959 2.2984655 -3.7596767 0.02567938 4.848006	(1S,5R,6S,7S,8S,10R,11R)-6-hydroxy-4-oxopseudoguai-12,8-olide is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.
30323	0.6683873 9.366977 -4.094376 -3.891236 -5.4152374 -12.504305 -4.589592 -1.1631091 3.8596995 3.6726794 9.616496 -8.997418 -3.963594 15.702242 5.907436 0.83852094 12.26705 0.1778987 -21.998188 9.5077915 -2.2716093 -13.341885 -3.3687484 -4.0754623 -3.3390703 -1.1778243 -0.908522 14.955191 -0.7371212 -5.412286 1.95944 -2.172193 3.2528195 9.611331 10.212129 2.8647718 -4.0413995 7.3981404 -0.8062566 -3.9137506 -4.7268996 5.1798053 1.1419351 -9.433625 1.6626455 -3.5325978 6.0329843 -3.9055598 0.65449536 11.832499 9.473129 -5.0979686 6.14762 5.0873575 3.2615523 6.3209066 -8.793433 0.42830706 -6.99224 -3.1624036 -0.8039861 -3.0744884 -4.3344445 10.76696 -5.897178 -2.6739998 4.316768 8.298025 -2.9445393 4.5274177 2.3069873 0.83565354 -8.140698 0.7752085 -0.3047763 -6.892988 -13.509752 16.441715 11.852526 13.420473 -7.4509177 -7.1404734 -2.5986621 5.539133 2.0388212 -5.5296082 1.5523335 -7.3818693 14.943904 -6.025578 -1.1779383 -2.6868472 -4.193752 2.4882307 -2.9346995 5.9769473 4.1234946 1.4365493 -3.1648536 -2.7107685 6.161101 -12.95546 -15.127622 -2.8828595 11.371381 2.705386 -2.848156 -6.9071407 -1.5603558 2.994751 -7.78613 -0.97007734 -0.04001373 -1.1257881 15.591879 -7.5038342 1.3143493 -0.53247464 6.5027394 9.281338 6.0679 2.3525932 -10.507804 -2.339328 11.764594 -14.398062 14.197546 5.888318 -9.3582735 6.4291515 4.474426 2.180338 -18.087387 7.5853925 20.324148 6.92475 3.3001454 -2.1777155 9.801786 16.084007 -6.868089 -3.4667087 -5.8310046 4.587965 13.298371 -7.3164864 -8.692658 8.304885 -11.4790945 2.4991093 9.246523 0.11796471 -20.50357 4.6963053 -2.381705 3.6004326 14.2562 4.4448195 2.2394698 -10.07538 -10.441078 1.5098028 -6.75312 -1.8793211 5.1528096 -6.9484916 21.988596 9.851235 -9.08317 -7.757285 1.2214253 6.3167233 8.037648 -4.117751 -1.9002751 -1.3965688 7.9884596 6.838157 -3.1445193 4.14508 -2.0464907 -0.72329193 -12.020897 -3.3704755 3.018831 -5.123371 -7.563216 3.7149258 2.1849496 0.06670222 3.7213867 4.9920487 3.0883224 -0.21026292 -6.311024 0.86065066 6.457926 -4.250249 0.5395436 2.200429 2.745526 -8.588062 4.962935 9.56343 5.691718 1.4438064 -0.22400552 -1.6197586 5.86928 6.2282476 0.87280625 7.087352 -3.7363298 -2.89912 2.8891633 3.353843 1.8573575 4.1620193 0.21465966 -1.6476891 2.0163014 -8.187539 -2.1300776 3.647782 -8.336208 -7.1333656 1.4734838 -4.2995024 3.3444335 -2.1427996 6.1976714 8.681169 3.5407777 -1.4117712 -3.1685264 3.002066 -0.4648809 -1.602899 -4.146852 -8.826035 -2.6248546 -7.9203424 -7.631338 -0.32959795 1.3653904 -4.4721966 3.1458368 -0.9793521 -1.7880881 -2.976706 3.021397 5.783917 1.9184372 3.9018836 0.32860634 2.1463387 3.5972843 -11.302147 3.339261 -2.4417038 -5.452792 -8.498787 -6.905751 1.3192196 -4.534682 -0.5286428 4.6848836 3.6094618 4.992741 2.5292442 4.536823 -3.1555855 0.5070739 11.551957 13.848999 0.91846126 4.1148496 2.3277988 3.0823598 -1.5056591 -14.642995 -10.21582 -6.7277856 8.14403 7.550197 -11.737816 -0.29672074 -1.3794918 12.514571 2.0650592 1.2481837 -4.649413 16.491894 -2.4500492 1.1903139 -12.959173 4.075828 -3.6379855 4.880867 9.947273	Daunorubicin is a natural product found in Actinomadura roseola. It has a role as an antineoplastic agent and a bacterial metabolite. It is an anthracycline, a member of tetracenequinones, a member of p-quinones and an aminoglycoside antibiotic. It is a conjugate base of a daunorubicin(1+). It derives from a hydride of a tetracene.
53477567	-0.42785648 3.2253935 -0.7973771 -3.240758 0.69986594 -6.041638 0.69372374 3.3904164 -2.4364765 1.9216664 1.6220905 -7.1616106 0.35414797 -1.1798521 -1.6873586 -2.4194021 -1.6689498 -1.6233968 -6.3882585 4.1226873 -4.864933 -4.660497 -3.6653666 -6.8792825 -1.4015763 4.2218323 1.226559 2.9695568 -3.1703944 -5.201549 -1.1292809 -1.716134 2.1711743 5.3891363 3.278884 3.300083 -3.4702892 4.940199 0.7873283 5.9799733 -1.7246054 -0.892467 0.011302158 0.19071865 -6.3942165 0.55254763 -0.88402647 1.7159181 -2.7373955 3.388478 3.1226993 0.8954186 0.4759636 2.8544245 3.8647528 -1.0601078 1.2637361 0.24454618 0.6339272 -2.6066284 -2.3776376 -5.625408 4.2761784 7.501444 -3.8835263 3.477594 2.0345032 2.3299847 -1.8497493 2.1165287 1.5875311 2.8675818 -3.9005706 -0.1342086 -2.8815024 -0.5860964 -2.0494125 1.4959313 -0.96211696 2.9407046 -5.2998395 -1.8285857 -0.34037054 3.5152867 2.9115121 -3.5123801 -1.089932 3.1256938 3.0057473 0.023669347 -1.2511672 1.225276 0.33665973 3.2991817 -0.93779933 0.09921232 0.19571869 -2.1113946 -1.6656214 1.6790705 2.2021108 3.4802005 -1.3192829 -1.7135133 -2.2978802 -1.5518308 -0.4164156 1.7679441 -0.90668017 2.0730247 -1.477027 -1.782196 -5.0529656 0.19508266 -1.3020444 -2.0986884 2.2254055 1.9867775 3.101966 5.10294 0.41508615 1.816068 -4.592797 -0.50971574 0.43880075 -2.501715 6.0212083 4.6580925 -2.2094252 -0.7513786 6.0768414 0.8449954 -2.2286503 3.8216457 4.057848 -0.31797242 -1.999859 1.493053 8.650309 -0.2495183 -0.32341403 1.1230551 1.3581617 4.6025634 8.016527 -5.953297 -3.243618 5.092683 -3.2569034 1.7690778 1.9043903 -0.67430526 -3.9344091 1.6513038 -0.84353983 2.0832896 4.40147 3.9942384 3.9897451 -1.9909543 -5.342207 0.74150205 -0.88922626 -4.363504 0.68196684 -4.0838823 6.8888316 3.9866438 -2.6187782 0.6613503 -1.3645351 2.329476 1.7912316 0.042145714 0.034471154 -1.862251 9.765288 3.57918 -5.490506 -6.906237 3.532497 -2.7635758 -4.7516265 -0.55969125 4.864657 4.6194863 -2.5574985 -2.4639182 3.7388887 2.5287616 4.682742 4.4689713 1.4248472 -3.939219 -2.893422 1.9155756 0.26627654 2.2952678 1.9504554 -2.5840673 -5.6850843 -2.103053 0.87394756 2.1448796 -0.26158413 -1.1671654 2.857179 -0.30891195 3.3637135 1.2682405 0.13633847 1.1523925 0.35739496 -1.0903721 3.1969774 1.1038638 -4.548158 -0.19637421 4.964014 -0.10411246 -1.9247873 3.203148 -3.3930774 3.4457884 -9.723694 0.5611748 -4.1942415 0.9938915 -4.4135127 3.613036 0.9879068 4.3190975 -4.368902 -3.0361598 0.777011 1.1377404 4.129058 -0.3692536 -0.48431617 -1.211162 1.4195881 0.4906841 0.37956104 -0.24411017 0.28251076 -3.3066678 -0.0801953 -3.1735983 -3.7335482 0.06984578 5.2400637 1.3364986 -1.7218335 2.027968 -1.6102715 0.7453871 5.3646865 -5.934628 0.14158083 0.19579199 0.41422802 -4.7570634 -1.5731913 -1.4310291 3.0387921 0.8628865 5.8864512 0.73058593 4.8209267 -2.5721664 -3.1343288 -0.1425382 4.1639256 4.004685 5.145488 0.8327397 -1.461035 -1.8450646 -0.7239054 -3.296486 -3.76607 -1.902437 0.41142082 0.85154486 4.944133 -1.149619 1.1346812 1.0906264 3.5129657 -0.14580253 7.37185 -1.199 3.2439263 -2.260161 -0.3124327 -5.500958 1.4011126 0.40252143 3.103089 2.3460395	L-homolanthionine is a sulfur-containing amino acid in which the gamma-carbon atoms of two molecules of L-aminobutyric acid are joined via a thioether linkage. It is a byproduct of cystathionine-gamma-lyase and a possible human hyperhomocysteinemia marker. It is a sulfur-containing amino acid, a non-proteinogenic L-alpha-amino acid and an organic sulfide.
91859691	-4.082285 8.163264 4.312843 -0.76369923 0.4848536 -24.10343 3.0062501 -1.3591614 14.638874 5.3996816 -0.9231515 -6.0234466 -12.200285 8.756711 6.323224 -2.5095985 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304018 -5.5901084 -10.70518 2.9260437 2.7623277 7.3913894 2.3439796 -7.5101843 3.1977031 -2.203375 3.496923 10.744496 20.903563 0.062006593 -6.4652815 12.074795 2.6240878 0.23919427 -13.397595 4.8662877 -2.452986 1.0451943 -3.608853 -0.33702412 -1.2307554 8.393178 -0.94498104 25.743153 8.52845 -3.805977 12.496152 1.0733016 18.880363 0.6982917 -5.14397 12.360324 -4.457781 -2.2638142 5.492502 -8.74882 1.532473 6.642248 -7.7194777 0.08006227 5.531037 5.665428 -1.2737442 -9.572796 0.9372861 5.458817 -13.257963 5.2411046 0.16478509 -8.437256 -20.86592 13.381434 -0.55451584 3.0898488 -12.092164 -8.62625 -6.656742 3.8599682 6.7285895 -3.0060112 10.878834 2.4383726 9.429405 -4.029634 -1.9613473 -0.32490456 -0.6925771 4.315266 -2.384295 -5.3922057 10.256592 3.9656649 0.7298683 -4.8609824 11.875864 -1.7351129 -16.51478 -0.48806 12.003119 5.12654 -1.9021237 1.8946207 1.7145023 5.847205 -9.546376 7.6069293 4.8524895 -2.53946 17.531158 -12.105053 -4.5686545 6.762232 12.364366 9.582102 10.984678 4.100371 -13.258138 -4.7156386 7.859737 -23.40762 19.976976 9.593918 -15.741707 9.862035 -0.2786035 5.4093857 -15.581991 20.227375 25.693577 5.2896395 6.0373797 -4.449083 19.030933 16.914507 -9.890275 -0.34179822 4.3482666 5.0210433 25.962128 -8.456984 -9.700876 19.354746 -15.776575 2.3042498 10.404735 4.997123 -11.871935 5.2699647 0.002207175 6.0942802 22.427917 11.383111 23.645145 -6.0285125 -22.11238 1.8272747 -10.332723 -0.6601865 6.8128834 -3.0108464 33.591618 9.679065 -13.5739975 -0.47701585 10.014899 14.312222 9.46001 -1.9652605 -4.0343785 0.68779176 15.077981 15.443544 -3.7902572 -2.223236 -13.323674 2.4513218 -12.1804285 0.18988469 0.8134065 -5.066168 3.2420397 -9.473843 4.2081285 -1.1483356 8.138585 6.5573087 3.3301 8.088462 1.5212328 8.410179 2.3038886 1.309319 2.775928 2.7063072 1.3729844 -1.6827157 6.6733646 16.413021 6.0949397 -0.8205464 -2.7360287 1.0356519 -0.16352394 9.397952 2.6766684 -3.044376 -9.132294 -4.61398 -6.4605145 10.181457 -2.1823428 0.6434514 5.343805 -7.3780084 -2.6423872 -1.3240211 -0.7370985 11.628705 -4.955344 -11.809411 -11.588409 3.698904 5.563537 5.559295 0.24041928 3.0155654 3.2119539 2.2214334 -3.4039211 1.4280181 12.574446 -1.1062231 -16.728758 -7.683119 -4.422964 -1.538351 -1.4862742 -2.676345 10.286441 3.2179072 2.3554404 -8.365422 -3.1901045 -3.4748106 4.5452437 4.1329746 -8.202233 7.8581076 8.024249 10.222732 0.37195712 -17.40517 -7.574954 5.34372 -9.22129 -7.083267 2.5432773 -1.3672328 2.1023624 -4.2602034 8.572321 6.547569 12.396719 -2.1797633 1.3537796 -0.11900812 1.3913435 1.2485518 18.026775 16.547596 -2.1063726 -7.9272633 8.640377 8.073144 -0.20254546 -3.4939194 3.2087128 0.8800112 11.631991 -10.799934 -7.4119143 -5.1714287 14.965667 4.538405 5.6419735 -7.677575 21.028732 -2.425822 4.4692984 -18.41702 -2.8933997 -4.8004227 9.729096 4.5285645	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-L-Fucp is an aminotrisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and L-furopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a N-acetyllactosamine.
119058130	1.3657153 3.5602841 1.9412472 -8.453768 -1.7814667 -8.972433 -0.3135413 5.3130684 -3.1712205 2.1554885 3.6198606 -5.3007584 0.35460702 -5.6876073 -3.8498845 -6.6118417 -1.9328516 -0.7364483 -5.6667204 3.7805874 -8.951729 -8.415346 -4.7016463 -7.976462 -2.1480863 4.4252863 5.9240675 2.916328 -3.26112 -8.646823 -2.8520856 -7.1877046 1.0114224 6.070635 3.1547265 3.7885087 -0.2918507 6.9846516 0.5457712 12.058882 -4.4491405 -1.9550538 0.10958338 0.17919564 -8.252653 2.070302 -0.6924372 1.404567 -4.4563684 3.997646 7.607313 2.1468 2.850815 5.5527334 5.6885395 -0.41423392 5.143845 -0.8041551 -1.5670143 -1.4693513 0.9237533 -2.7067914 4.707393 2.472411 -3.8809772 3.7161393 4.895409 1.2149824 1.892617 -0.081385046 2.8490422 5.359716 -7.490412 -0.78912413 -6.4316254 -1.1723623 -4.139328 -2.2845037 -0.58699316 4.5298886 -7.126546 -8.116571 -3.5971224 3.1088033 4.845529 -3.5177262 -1.5361289 7.049079 1.2319597 1.5112646 -1.7422154 2.8380246 -1.9311439 4.984216 -2.5245924 1.8334808 2.391879 -2.1435218 -3.3372848 0.5799082 3.812152 1.2589226 -4.1559324 -4.891414 -3.5593815 -2.9658346 -2.1680372 -2.6429276 -0.30119124 4.6149783 -5.434545 -2.5872364 -5.9565043 2.0237613 2.842419 -1.4281231 3.7894797 1.718894 2.347054 4.4926343 5.679837 -3.1112442 -4.721976 -2.4676058 1.5096724 -5.5046296 7.784268 8.911397 -0.38609824 1.852322 8.722478 -0.41835254 -4.6598945 4.8266873 5.2873144 -0.64486516 -0.84229964 -1.8891649 13.137488 -1.026214 -0.05541732 -2.160854 1.5257347 7.6206665 8.494293 -8.774479 -0.07727228 5.191962 -2.8898027 0.78432673 2.2995713 0.32381275 -5.139913 -0.4957043 -0.52609694 0.52318406 8.454179 3.5519235 5.7702813 -1.7145993 -10.915974 1.8088415 -2.4425983 -6.6389313 2.4506931 -9.600659 7.769448 3.4831736 -5.948605 2.309936 -1.665523 3.8157532 2.3951247 1.6212382 0.8178287 -2.6139798 9.406468 7.4274178 -5.076659 -10.940969 7.779582 -1.2733102 -5.126201 3.5684912 4.1579514 1.5712057 -4.0792837 2.0801604 3.2552822 6.0917344 8.059246 8.429199 1.3222455 -2.3591318 -6.171239 1.6788478 3.4128988 4.0185876 0.8524002 -3.7079797 -8.131569 -2.960865 2.9328203 6.2112684 -1.5245558 -2.6326225 4.901189 3.8871994 4.6336117 5.0281367 -0.098105006 -0.2332467 0.18301064 -1.4184952 3.937684 0.6013582 -8.271735 -3.0720372 3.158072 1.9939697 0.5603553 4.471434 -5.182328 4.155571 -9.350724 -0.06928185 -0.44411126 2.534954 -7.4594574 2.5749738 -0.91419244 2.7699206 -7.7712393 -4.224408 3.928244 1.6476423 6.3469734 -1.9941213 -0.13839477 1.2249823 6.0088816 0.66466224 -1.9466203 -2.1405373 3.7723842 -4.50363 -0.5026862 1.5775509 -4.032539 1.5274103 8.8729515 3.4708254 -1.7386253 3.3679688 -3.643843 0.5700074 8.500053 -4.2853036 2.1882951 -2.797372 3.1567702 -7.172171 1.0198736 -0.636339 1.3299015 2.4013956 1.7133225 2.9505467 6.9059253 -4.310257 -3.522036 2.3343582 7.8716955 7.203564 6.351924 -1.4694065 1.0356429 -0.9133565 -4.3234167 -1.8306587 -5.5038085 0.25009665 -1.1884333 -0.9367404 6.8910813 -0.6079444 1.8689202 0.26743054 3.4695385 -3.0125535 13.527108 -0.1413959 5.2058706 -3.072884 -1.8057173 -7.478496 0.6116344 1.1333861 7.1908555 3.3567352	Asp-Gly-Glu(3-) is a peptide anion obtained by deprotonation of the carboxy groups of Asp-Gly-Glu. It is a conjugate base of an Asp-Gly-Glu.
146501	1.3079664 1.6222728 0.021074474 -5.7099967 0.3198466 -3.5541315 -1.3963573 4.01128 -4.1362023 2.089009 2.6630545 -7.6017494 0.9752637 -1.2077763 -1.6495733 -3.592221 -1.3519281 2.1041026 -5.9738493 0.1279818 -4.5263157 -2.8059816 -0.40986162 -9.176763 -2.0807788 4.6064105 0.60303587 6.703092 -4.4662447 -4.173073 0.37196892 -3.6862025 -0.9680877 4.996413 4.8288403 4.3623004 -3.8545403 8.800171 -1.5394319 5.613115 -1.6943762 -5.327583 -0.5337188 -1.7921574 -7.7850804 -0.5236634 -1.7875181 2.5781686 -0.08798331 5.457245 4.24018 2.1486347 3.3130658 4.8985367 2.6714723 -4.253802 1.4027336 -0.9358966 0.54603523 -2.4514601 -1.4893754 -8.40273 1.8496703 9.585496 2.9160535 0.82617754 0.55898505 -0.16392535 1.9380982 -1.1862508 -0.28921518 -0.16235383 -3.9888856 3.0809739 -1.5895627 -0.65999085 -1.0731834 4.265469 1.0748968 1.6253304 -4.639881 -0.85660195 -0.19301349 5.280988 2.0604641 -1.3734062 2.0508797 1.8350425 8.721924 -3.4263089 1.1755234 4.4882865 3.2053518 -0.5752928 0.7462338 0.6955005 0.28657025 0.44747496 2.066339 4.6282134 2.920428 2.617077 -3.7424164 -1.0901766 -5.696996 3.5439343 -0.08420105 1.6225421 1.4141661 6.131062 -3.0917358 2.5996711 -6.223347 -1.2808633 0.16026688 -0.76852244 0.20464957 3.6427798 3.542864 7.240092 7.0648494 3.0193121 -5.0417995 0.13141985 1.8957974 -8.852847 5.138038 7.4079733 0.50450706 2.6629827 8.714501 -4.646797 -3.8547916 2.8581748 4.0904465 -1.7290702 2.611452 2.4944673 10.576831 -1.0364838 -5.20879 0.9513374 -0.5677885 3.6993384 6.9901967 -11.240067 -3.9567008 6.442552 -5.1765776 1.528511 1.0571483 -1.1156657 -6.36499 2.9460876 -2.4094408 1.1611551 4.4788995 7.219217 9.675672 -0.44308457 -7.142604 1.5013294 -3.797749 -5.8434577 3.8281403 0.16321605 5.1142683 6.7792387 -3.6036837 4.0207686 2.2754593 6.4561872 -1.0665325 1.3359315 -2.57809 -1.4474653 9.503814 4.6770864 -9.049361 -10.146931 1.9542062 0.39150095 -3.7033877 1.6578602 5.9529614 3.4709783 -2.5521343 1.1840076 3.4994466 7.064001 2.5544186 8.958994 -2.2340803 -1.4176475 -0.39382336 0.48026022 1.3545662 4.7902274 3.7401538 0.9344044 -4.7575674 -0.28055456 2.7346344 4.0117874 -0.02192695 -5.473423 1.4623178 0.15780443 1.0766912 1.0463635 -2.1182795 -0.5575781 2.7299545 -6.0811167 1.2216222 -0.91191304 -5.0666943 -1.6607821 5.8717237 -2.1516502 -2.6650116 3.5139117 -4.567878 3.8721151 -12.776651 1.6547353 -3.5583932 1.7322109 -4.8489904 5.47812 0.18930048 1.074495 -4.246919 -3.618413 1.8336912 0.69118226 7.6200204 0.24997483 -2.6870615 0.44026172 -1.663673 -0.9663002 2.5043857 -1.3106643 2.27932 1.525043 1.4664205 -2.2101877 -3.8327587 3.4315095 4.520104 -0.75295895 -1.2968329 1.5783497 0.23257431 -2.2183495 4.153356 -4.055176 -4.3579116 -2.5706203 1.1324418 -3.884601 -0.8905598 -2.2822008 3.73037 0.929955 1.4211266 -4.355007 5.256323 -2.1747303 -3.181324 -3.2907064 1.6929767 1.8462855 1.2589449 5.8859725 -2.4626431 -1.8047904 3.9091172 -3.3865051 -5.0167465 0.15507087 -0.96182644 -0.8799205 5.902245 2.0793166 0.31603125 -0.36976588 4.7061157 3.381338 6.980601 1.675945 4.28389 -1.4572594 0.73189265 -6.5028563 3.4025536 -0.27618143 3.156368 4.2555404	13-methylpentadecanoic acid is a methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 13. It has a role as a Caenorhabditis elegans metabolite and a mammalian metabolite. It is a long-chain fatty acid, a methyl-branched fatty acid and a saturated fatty acid.
123132016	-3.1679251 11.026158 3.68254 -3.5571232 2.2749643 -23.685644 2.8242633 4.395948 10.005654 6.0332937 3.6382868 -8.397114 -8.209408 2.8362858 2.4676743 -3.4207587 4.786245 -7.382326 -28.27173 13.59763 -9.857506 -18.6935 -13.765231 -10.619609 -10.284829 3.58542 3.4411426 10.581222 -1.5679245 -10.048804 2.7555354 -4.186001 3.1920912 11.969553 18.65452 4.2994866 -6.2008357 16.58386 1.8646837 2.4460275 -10.495907 4.508442 -3.573929 -1.8732952 -10.1221895 -0.4378267 -0.22198896 8.323964 -1.9655478 21.720654 11.748316 -2.4823709 11.104619 5.7551923 18.208857 -4.035806 -1.6430103 9.209676 -5.074715 -7.0245075 3.8379133 -9.895852 7.1496177 11.280776 -8.045688 3.1171217 7.521239 2.4172418 2.8868256 -4.5352106 1.8989655 6.9868393 -16.849863 5.961311 -2.9388015 -5.0198884 -20.469769 12.841269 0.5714655 5.2780194 -15.340542 -9.22333 -6.794864 5.626998 6.5438266 -5.3479285 9.828174 6.588632 15.723142 -3.9595118 -3.2377508 1.7907145 1.9167197 6.7526026 -5.131387 -2.7156398 11.554004 -0.6248805 2.0280516 -0.6609554 13.778821 3.0977626 -16.08805 -3.411208 3.2044177 1.6867436 -1.8826216 0.041784868 3.2857778 11.868777 -11.07038 3.7125876 -3.0613146 -0.77197796 15.914964 -9.617327 -4.1379123 6.7679267 11.334679 11.310345 12.151142 5.0635333 -17.34776 -3.3891206 8.680383 -23.681335 23.54854 14.625698 -11.324182 12.208019 6.2204065 4.5331593 -17.409437 21.592533 25.39156 2.777777 5.7547383 -1.5135283 26.736235 14.4376135 -8.468744 -0.7014413 2.071853 9.331393 28.846462 -17.421873 -8.893228 25.106306 -17.300705 3.5665486 10.859993 4.793312 -14.766072 5.539897 -0.9752649 8.362757 23.305334 16.309526 26.209513 -5.842744 -23.651463 -0.16199957 -15.257321 -4.1221275 8.256079 -6.018924 32.089947 11.742977 -15.369586 2.762593 10.2509 14.665035 10.838774 -2.7198284 -4.383439 -3.1924634 24.813566 17.935427 -7.6844916 -9.08596 -7.7700834 0.62705654 -12.445413 1.02455 6.612838 0.8368117 2.0659769 -7.333423 6.2858734 1.8074163 11.649332 10.90807 4.096118 3.198369 -0.96328986 8.049989 3.828746 3.235831 2.1764941 1.7007146 -7.283414 -3.9778163 8.546564 16.801817 6.254608 -2.038964 -0.54900587 0.59070665 0.5932686 9.708246 1.4329662 -4.022516 -6.264912 -5.4612737 -4.0887723 9.61189 -6.9217143 0.039550364 11.163756 -4.2205615 -3.8593178 2.7445655 -5.2550397 12.479292 -12.2659235 -9.121984 -13.059715 5.86212 0.18640842 8.653282 -0.65973127 5.500261 -3.4299061 -0.8174765 -1.530135 2.5051103 14.303551 -0.9989773 -15.830842 -6.0533223 -0.4006501 0.13294405 1.3405707 -5.429751 11.348936 0.19449219 1.099161 -8.381401 -4.313943 0.34868485 7.58052 4.2651644 -4.04408 5.70557 3.9260578 6.5750995 2.1741755 -19.604065 -6.128015 2.7148745 -4.5068064 -9.61411 2.0181892 -4.2204328 6.900957 -4.5329037 8.625921 5.004187 12.370672 -6.61641 -0.99126714 1.7795587 5.4479256 -0.5242869 18.45323 17.902866 -4.9561462 -12.693397 7.5630307 6.403683 -1.2583504 -4.469204 0.6118398 -0.48937377 13.68862 -11.209732 -2.793383 -2.9903722 13.430473 2.122147 12.055974 -9.514528 19.473654 -5.5955887 5.4870934 -19.711311 -5.310285 -2.1140165 11.048724 7.9412117	Alpha-D-GlcpNAc-(1->3)-[P-6-[CH2]5NH2]-alpha-D-GlcpNAc-(1->2)-D-GroA is a synthetic disaccharide phosphate consisting of an alpha-D-GlcNAc-(1->3)-alpha-D-GlcNAc disaccharide linked glycosidically to O-2 of D-glyceric acid and connected to a 5-aminopentyl linker via a phospho group at O-6 of the reducing-end residue. Synthesized for immobilization on microarray surfaces and conjugation to carrier proteins as a potential vaccine candidate to protect from Clostridium difficile infections. It derives from a D-glyceric acid.
16738705	-0.79119563 5.339549 1.3115646 -3.6758344 -3.6219187 -7.9904437 -2.8501887 1.530602 -1.4199532 0.90294284 3.7365854 -5.8589826 -2.0506697 0.86159694 -1.577802 -0.58944094 -2.1549416 -1.6192898 -8.374521 3.337727 -6.200945 -5.6047277 -2.321812 -4.1840634 -2.087258 3.0718353 1.5297184 2.1196542 -1.1586175 -5.877462 0.81350887 -4.416444 -0.999887 3.3496568 4.4307013 2.4609993 -2.1693525 3.4730284 -2.1980853 4.0967155 -3.579966 -1.251296 -1.2495542 -1.4830093 -2.8734107 1.6266893 -0.6004183 3.0052822 -2.7427723 4.4663606 4.677624 1.2599462 1.3078644 1.7308235 2.8741179 0.6157777 2.917621 2.2026904 -1.9204911 -2.1069143 -0.20388973 -4.3551373 4.358868 3.9768646 -1.983123 0.7864975 3.856351 0.88471603 -2.1963594 0.45071185 1.5705137 4.49889 -3.7674837 -0.7036887 -3.9471922 -0.4410441 -2.7385216 0.91395926 0.21328986 3.3674424 -3.4678447 -3.5946836 -0.3397206 1.8748053 2.4837096 -4.061715 2.518727 3.8384988 4.2949862 1.1028072 -1.1176689 -3.009281 -1.5123942 1.2322241 0.60635984 4.0958753 0.33307004 1.18841 -3.1103911 0.5759285 4.0260897 0.29037118 -3.0917888 -3.635136 0.1805776 -3.6426563 -2.451361 3.7781281 -0.67240226 -0.32563585 -1.2066933 -3.8444028 -3.0344357 -0.4710447 3.8995838 -1.7730763 -0.9210912 1.7781962 3.0441287 3.0503473 2.2105236 1.1716381 -5.735288 0.027684614 0.60779154 -1.8035858 4.14045 6.695127 -2.1147687 -0.06358103 3.4566865 2.5232081 -3.6725307 2.2841625 5.4093065 -1.1993042 -1.2422297 -0.9928522 7.9002547 -0.7097462 -2.0251915 -1.0109798 0.5416671 3.5444763 6.663664 -5.6309404 -0.45349878 3.1113994 -0.9361988 0.80450785 1.0379494 0.34317324 -6.404197 1.0736166 1.7740608 1.6451367 4.622064 3.1948934 3.8350325 -1.4934136 -3.4808278 0.11685061 -1.1864114 -3.5752168 1.5762417 -1.694613 6.7601895 -0.2812054 -1.0715712 2.4927232 -0.57815343 4.6396174 1.7952378 -1.666153 -2.0739045 0.34241235 7.1296024 5.736831 -2.6159136 -6.739976 -0.36270952 -1.2705908 -5.052265 1.6634742 2.2798934 -0.26971534 -0.05324401 -0.10290552 3.8525238 2.9163024 3.5110235 4.46313 0.95615953 -1.4293547 -0.36946994 2.0744936 1.9949783 1.8604 -0.31114736 -2.3146844 -1.5500126 1.4365172 2.7200649 1.8640338 2.9620032 -0.6313712 -0.3266682 0.16089433 2.5321856 0.7932766 3.4299388 -1.1909218 -0.88462085 2.197214 -0.39121827 2.6427763 -2.8453536 0.5995676 3.3735535 -1.2788012 -0.9395988 0.25381622 -0.45600635 2.905663 -5.6717644 -0.87648034 -2.3545609 1.4541732 -3.9749613 3.5755346 0.2097624 3.2794294 -2.0076811 -0.12943952 3.0372188 -2.9875636 2.3404095 -0.20289479 -2.5553477 -1.9034218 0.5935652 -0.45172945 0.95242876 -1.3483334 5.1822453 0.1884649 -2.4949434 -0.4003175 -1.5717311 1.7214129 3.9487371 2.3792853 -0.43548727 4.225024 -0.12728545 -0.62861675 2.1104434 -2.9323034 -0.17427081 2.1368248 1.6931546 -2.5354352 0.5756049 -0.3361593 0.91594344 1.4968104 2.4936173 0.87134236 4.4663706 -3.190369 0.9994629 -0.38584894 -2.0736654 0.6394248 6.102513 3.9561057 0.31835663 -2.7491853 -0.3067307 0.00566113 -0.75671726 -0.47877187 -0.19359666 1.0832946 6.8207226 -1.3896722 -1.47113 1.2042415 3.7811975 1.1778833 4.636108 -0.880656 5.4200487 -6.175717 -1.6351433 -5.7966566 -2.8947277 0.7674443 3.4178905 2.085166	D-galactosaminate is a galactosaminate that is the conjugate base of D-galactosaminic acid. It is a conjugate base of a D-galactosaminic acid.
11534837	0.8279593 5.513485 -5.188712 -0.6396195 -1.5110431 -3.2848358 -10.160318 -1.8661325 1.0350366 2.5279677 5.4170294 -2.6827202 -3.1095102 11.724138 -4.765823 -1.3635182 16.226654 -4.1284285 -13.404364 5.9899344 -9.249585 -5.45689 2.9484398 -6.7505655 -7.951571 -1.5200887 4.540954 9.254097 6.1199718 0.3941273 -3.6856904 4.4245 5.929522 10.789345 1.4195467 1.7946111 12.111472 2.081472 -2.9551573 -4.1964245 -4.5704 0.48165432 3.6897311 -12.105681 -6.7334714 -5.1833916 1.5072811 -6.32739 2.8107543 -0.48861474 7.029218 4.5316215 6.579347 3.8580613 -1.1456277 9.7225 1.9590846 -8.785079 -4.062162 -4.6084456 7.1216073 -0.6128423 -1.8853997 4.9921527 -0.15303773 1.0792849 6.5723495 4.8821335 7.5164895 3.1938732 -2.5109982 7.413506 -6.4315825 -1.6780441 -5.4920936 -6.662272 2.0428307 7.312677 14.27579 2.0400722 6.0848684 -3.909896 -3.0299659 0.15077619 5.2860665 -7.0836926 0.6897332 3.6997302 14.646035 -2.0719426 -9.260335 -10.233849 5.0324125 -0.6856113 -4.4314127 3.2102392 7.7783513 -1.5227656 -4.5195866 4.6937165 11.219748 -9.468705 -2.6300669 -4.6139665 -3.1582396 9.726495 1.0077292 3.316211 -1.9231219 6.931905 -6.172367 4.0421143 -0.4009052 -4.8651085 -3.9046414 -8.891076 -6.1393127 1.8511863 0.9096022 4.4739456 10.039184 -8.539268 -6.090554 -4.2414765 1.7954957 -9.946544 14.421112 4.297369 -1.1800882 8.32024 9.26336 -5.3745184 -14.890738 9.254086 15.626451 8.737413 0.029533967 -1.0889276 6.5100937 5.975632 -1.9416567 3.1838038 0.1656838 8.680885 7.850808 -20.876528 -7.814807 6.877256 -7.6033792 1.7370307 -2.0645182 -7.405545 -6.0449705 7.4728394 -2.2991958 -3.384164 11.214054 10.165004 1.7547104 -7.2108846 -4.818878 -0.21071228 -0.2289004 -3.9861507 -6.7496147 -4.423801 15.526796 0.48519892 -6.6526814 -1.1350448 -2.5825517 1.2072495 13.840596 0.5799099 7.3495126 -11.257036 8.375239 -1.120583 -1.1196111 4.9788685 9.923851 3.506605 -5.086541 -6.0830216 9.732816 0.940972 -13.469418 4.8446 8.4595995 4.487828 13.511801 5.827084 1.0026548 -9.88927 1.7189641 -5.5688233 6.1320014 -4.8691025 -2.815892 7.9662476 1.2136555 2.144362 0.12274556 5.026699 -4.0196943 1.73422 -3.327239 -2.531617 7.8491645 2.7225432 -7.484652 8.592928 4.311372 0.57456666 11.309848 2.003874 -5.2339053 2.2008963 -6.20752 2.1048565 6.6434665 -5.5445294 -10.576487 -1.5428547 -8.193756 -2.841312 3.877838 -1.1639047 5.9390025 -1.392199 8.107188 16.32869 2.2477708 -7.7215853 -0.13883395 7.532946 0.26235813 3.3984506 -0.80089855 -2.3561816 1.682416 1.2042053 -6.562173 10.98008 -1.7698628 -3.233512 8.277395 7.857299 -8.878879 -3.437465 1.5230826 6.131838 6.211536 -2.6158767 -8.261711 2.4054432 7.670773 -8.12554 6.783592 -5.565798 -5.8009744 -1.3241415 -1.2507471 2.8841174 -6.9710083 -4.6899743 2.5432534 -0.22850665 -0.25821036 -3.3673563 5.8101354 0.71252346 10.0223465 7.810004 14.55817 -2.8728673 -1.1282383 3.5557904 -2.5433872 -1.936334 -13.586057 2.6565313 -9.677263 3.624474 0.44062105 1.2602595 -4.9605637 -7.157615 -0.11622661 2.2775214 7.251259 4.7901363 10.57594 -0.6637515 4.601762 -12.745473 5.6519175 11.267578 3.4002774 6.9148774	(Z)-(1S)-cis-tefluthrin is a 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate in which both of the stereocentres have S configuration. It is an enantiomer of a (Z)-(1R)-cis-tefluthrin.
26519	4.559134 3.5573568 2.5288937 -10.612762 5.1174216 -4.672643 -3.625226 9.38925 -9.639355 4.7008104 7.9437656 -13.697127 1.9925414 -6.110427 -3.535763 -6.140973 -4.6285844 9.646184 -11.963495 -3.4429579 -8.060251 -4.230217 1.8848133 -21.344852 -2.3924906 13.505441 -0.35254434 11.763327 -9.204156 -6.5203114 2.5780046 -7.191346 -1.1088505 8.026078 9.062177 8.64569 -9.802046 23.013498 -4.166234 11.492037 -3.6392293 -16.487658 -0.6745168 -2.5921452 -14.729419 -1.193599 -5.152194 4.7861166 0.1342733 9.78268 10.086718 6.19294 8.635569 8.729121 6.417616 -13.060595 2.9164774 -3.246857 2.1336641 -4.2697144 -3.9755695 -17.539183 0.71453696 20.187445 12.830418 0.36516017 -3.7246914 -2.6022348 4.0377746 -3.603147 -1.8819048 -6.3975635 -5.5065694 10.514021 -2.325277 1.0198066 1.3391922 8.869791 1.260707 0.46105686 -10.64963 -2.0329454 1.4499387 11.315716 2.9915342 0.14200565 6.010699 3.619073 18.600473 -9.634942 5.21578 12.254567 9.353386 -3.3887737 2.1274617 -2.607903 1.6990359 -0.26074106 10.115254 14.290602 8.4291525 8.662372 -6.917391 0.77427053 -14.69359 10.264907 4.617277 3.783063 6.3174872 14.633059 -6.789333 12.051977 -11.585517 -2.7894 2.0893884 -1.918777 -1.493964 5.789408 10.061995 15.129427 18.61614 7.202135 -11.883909 -0.8746467 5.4116707 -22.291397 8.894254 15.030929 3.9061632 8.811167 18.363726 -13.033021 -4.9453745 6.0101776 9.117681 -4.34244 9.294445 5.4789557 18.874699 -2.7123187 -11.782719 2.878678 0.5420357 6.6259484 16.343742 -22.314978 -9.060388 17.182749 -12.1865225 2.36992 5.280766 -0.3787024 -8.486069 4.923794 -10.30227 6.311589 8.254029 16.119406 21.993006 0.49485785 -13.272883 3.2080474 -9.784582 -11.576112 12.715443 3.9694617 7.111038 15.571637 -5.9001756 11.935215 6.6845756 13.740533 -3.5931478 1.4281752 -4.1868014 -1.0449452 20.261414 6.559758 -20.98396 -21.370136 1.4360325 3.1221445 -6.039417 1.6705363 11.633629 7.6164675 -2.9017408 0.5493575 8.957024 15.097919 2.2338324 19.395868 -6.6407056 -0.2134405 -1.1751275 2.2173903 -0.59255815 11.469316 9.403736 3.1652813 -11.030546 -1.8936625 4.917266 4.608499 2.5434184 -14.160456 1.1814625 0.3111549 -1.1761844 0.12116845 -8.103966 -1.9851471 9.921458 -15.521517 0.11877537 -2.4178917 -12.002016 -2.4188476 12.838536 -6.686917 -6.1254683 8.687131 -7.8751245 6.4871163 -28.955978 3.8027415 -7.931107 -1.4495038 -10.847623 12.806204 -1.3876276 2.516851 -9.101443 -6.510109 0.17450002 1.0604783 17.57101 1.5100081 -5.6630917 3.7118134 -2.3051388 -6.5716524 6.4297714 -3.4250007 4.532483 7.166437 5.9059153 -4.8242235 -6.4573474 12.149635 8.141411 -3.0447552 -2.2606387 3.4566002 2.1984942 -4.787103 8.088715 -12.187905 -12.208222 -7.5891747 1.7350421 -8.050193 -1.2403636 -7.5415497 9.32751 -0.88413024 0.22000277 -13.0655575 12.136656 -3.5992785 -9.139764 -7.9270935 1.5277976 3.5999048 -1.6066378 16.94454 -7.363039 -6.830358 13.109594 -7.8916006 -8.349597 -3.4218025 -5.6034884 -4.820951 13.070261 7.3002515 3.232609 -0.3644598 9.262606 9.818009 12.391995 4.7542424 8.087385 1.267309 6.0174174 -11.283822 10.542164 -1.275609 6.175432 8.471606	Tetratriacontane is a long-chain alkane consisting of an unbranched chain of 34 carbon atoms. It has a role as a plant metabolite.
5281614	-2.206339 2.326168 -2.4238548 -2.7193105 0.9744821 -8.389567 -4.3949137 3.8262625 -0.30663648 1.2059909 7.5557113 -8.465668 0.35430232 11.444411 7.3348737 -0.20990746 5.8780994 0.33333212 -11.562221 4.6204457 -4.237791 -6.6042094 0.76653993 -5.812309 3.4392362 -1.2835287 -0.66103125 7.800986 -3.1807532 -1.9210595 -1.2707467 -0.89145803 4.7290516 3.2367573 0.52416235 4.0846815 0.6478242 2.276777 1.3522918 -1.7278746 -0.9746885 1.401715 -0.3428315 -7.1217556 2.1593752 -1.3257749 8.476294 -3.505303 2.1221068 7.870104 5.631641 1.0816038 2.6713924 4.5307364 -2.6816697 2.1533325 -6.9027567 -4.602833 -2.8528595 -1.1278665 -3.2849088 -2.552544 -1.569469 0.42291608 -1.1839154 -0.14808895 0.89200616 2.302446 -2.4762843 5.171672 3.856588 -2.2663507 -0.26501516 1.3711119 -2.721677 -5.249341 -6.0834284 10.621794 8.18286 7.2353435 1.359544 -5.2855806 0.045021832 -0.5273449 0.60861546 -0.73105663 -0.00065956265 -2.3872454 9.482431 -3.98787 -0.92031914 -7.976351 -1.176613 -0.16055351 2.1074948 0.81470907 1.2626123 0.09515706 -6.44232 0.71286637 -0.67626333 -7.326121 -8.03457 -2.4748888 6.317118 1.3706837 -0.39968783 -3.3783405 2.7152982 -2.7552974 -5.5206223 -1.72492 -2.65164 -0.2630518 7.863305 -4.865325 1.527253 -2.2365131 2.6674318 8.646028 4.0372987 0.4920354 -6.4555264 -3.2023456 8.561322 -5.8096356 3.971715 5.8218317 -4.7699533 1.921889 3.220157 1.6996862 -7.765554 -0.2736154 10.391261 5.74793 -2.6490734 -5.256851 3.283969 7.640608 -3.1656644 -2.3891847 -1.6379514 6.418867 10.738828 -6.055738 -1.3015211 0.7858287 -6.7231884 0.04491868 9.617642 -3.7725177 -14.444182 3.1118345 -4.5497293 2.705039 5.9960155 1.1719558 -0.8674177 -8.223129 -1.6762251 0.358319 -1.8033067 -4.1218514 9.565065 -3.272922 11.8349 4.2211695 -1.8157512 -5.3866334 -0.22377267 2.4136176 7.0547476 -2.7328863 1.435298 -0.84059894 4.454802 -0.47927824 -4.5193543 3.6876392 4.866295 -3.1039565 -9.239918 -3.2201083 3.5926423 -1.8460513 -5.858459 3.3679197 -1.0276057 1.0998787 6.7012424 -1.296457 0.5892015 0.63968444 -7.742049 -0.65505 4.6544933 -1.638008 -2.828525 -2.7239056 1.2158214 -9.961586 2.542484 3.0950904 -1.0104289 -0.5039084 -0.8485004 -2.0504367 5.667102 1.7950923 -2.1200314 6.757005 0.35197398 0.119808674 4.1280937 1.2243037 -1.7755537 4.4224725 -1.8375341 -4.7992563 1.2972921 -8.290113 -5.740279 -2.5456545 -5.943155 -1.1991479 7.940981 -2.9752042 1.9977517 -5.5140314 4.0436373 8.750655 3.1518779 -1.7066301 -5.537621 -0.6885282 -2.5538473 1.1598405 -0.2928703 -3.4388704 1.0826408 -6.523496 -5.4902244 0.094606645 2.3078063 -2.0254283 3.4289553 -0.6486737 -3.251626 2.2253888 1.3328832 6.2782726 3.217336 0.9783991 -4.152407 -0.83329564 3.169966 -6.3718576 1.5148358 -6.6876945 -0.26276496 -5.532377 -5.591978 5.1719484 -7.861534 -0.20260231 -0.3633026 0.9459288 1.0527312 5.5437026 4.9875865 -2.3746574 -0.77914107 11.180442 9.688715 -1.8519459 4.5852556 5.5751786 2.1882303 -0.98087204 -8.857241 -7.284338 -4.6190476 6.3455005 5.3593917 -5.592207 3.6119294 -0.061052106 7.5848365 2.4502745 0.71284014 0.730041 6.990905 -1.7260531 2.3858259 -4.725768 3.4266462 -2.6143658 2.4996154 3.1087778	Fisetin is a 7-hydroxyflavonol with additional hydroxy groups at positions 3, 3' and 4'. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antioxidant, an anti-inflammatory agent, a metabolite and a plant metabolite. It is a 3'-hydroxyflavonoid, a 7-hydroxyflavonol and a tetrahydroxyflavone. It is a conjugate acid of a fisetin(1-).
135873450	4.50374 14.935577 1.6835389 0.058043584 4.4129276 -17.329468 -0.44556528 10.909782 10.807216 4.7950635 8.752004 -10.051181 -4.9105334 12.452786 3.0209556 -5.458217 2.350683 -1.195791 -22.052305 9.036847 -12.123682 -11.779772 -14.130564 -4.214997 -11.478195 2.0844092 -2.8604145 7.9509616 -1.9185274 -8.310054 -0.47895852 0.39393586 3.597261 7.066071 15.1893015 2.5261579 1.9031174 8.314755 0.69281584 -3.6164956 -7.786491 3.058362 -3.71834 -6.0744543 -8.832443 2.4778504 5.2655287 0.63765144 -0.34425488 1.5249097 14.597775 -4.7337804 7.308689 6.3849006 11.598088 -4.996608 -1.9950118 -3.8755052 -10.032604 -5.857377 3.2213092 -3.8895981 4.8742185 5.2880087 -3.7651134 1.0071932 3.302266 3.3265786 3.5811043 -1.1984559 2.266279 3.6440003 -13.404189 2.3093066 -1.0283562 0.2702073 -12.810852 8.425991 3.9342377 3.825991 -3.0156784 -9.336077 -0.36974424 2.2835033 -2.6576695 -0.03339131 11.621649 6.2047987 7.5683208 -6.327159 -3.2109017 -2.1400423 3.0662935 -1.1208494 -7.5000505 1.0053437 10.5839815 -1.6960835 4.03159 -0.28066745 6.14622 3.6368139 -11.743977 -0.23249587 2.4453914 -2.9077666 4.6608024 -1.4086652 4.6223607 11.100331 -10.735544 -2.5084352 -2.766619 -1.9478604 15.746487 -0.2563232 -1.0226147 -2.8407702 11.83202 6.581281 13.480203 -1.6825374 -21.731396 -0.65670514 8.065841 -13.775365 19.324614 9.084274 -1.3619721 12.526258 4.842598 2.6267993 -13.22219 10.716724 20.660784 2.693097 11.183377 -0.49236375 14.951538 12.188052 1.9170603 -4.3015513 1.4453228 8.983866 17.910288 -6.7899256 -2.0972385 19.0852 -13.320461 1.0981635 11.589633 3.8472006 -20.628508 -2.3867435 -1.3439033 4.5105567 14.979185 11.78067 10.821329 -6.451141 -5.385493 1.4089757 -17.001091 -3.8751926 5.311456 -10.794272 20.898087 5.4682717 -9.519676 -2.4266925 6.01548 5.1002336 9.807655 -7.6651535 -0.005664028 -3.8296788 12.571344 3.6843324 9.315719 3.074658 -5.207729 1.0376155 -3.5390615 -4.8984237 6.0575643 -4.3238373 1.1595057 -2.903211 2.0126145 -5.73923 10.538581 7.024784 1.7814468 -0.50862074 -7.275475 4.094473 1.5851653 -5.568748 -5.7426934 -1.2729365 -4.8015842 -7.5503163 8.031561 12.079069 6.6784515 5.6129675 0.5361696 -3.8995452 9.061628 9.702389 2.336245 2.24641 -2.7379715 6.689438 -2.5637777 6.2037544 2.1529107 6.3108616 6.8398337 -2.1447184 -4.0263824 -13.561097 -4.7223234 3.1213768 -6.6599574 -10.961758 -2.9599848 -6.044656 3.1299465 -4.4696665 -2.1870563 7.5674906 0.16185555 -0.037356526 -2.096493 -1.3737122 11.387301 -3.8308089 -1.3116018 -3.6402628 3.4474325 -5.9911847 -4.0794034 -4.3279934 8.500352 -1.1674598 2.052235 -3.019157 1.2375375 -2.1834579 6.1419287 4.073695 3.9474227 2.3050537 1.9871737 8.954556 -1.5890634 -14.009591 -4.000032 -1.3846569 -2.4093878 -3.1596744 -1.0361636 1.1066877 2.9873898 -3.5801122 1.7716018 1.9063 2.6136355 -1.6092277 1.2928408 6.6182427 7.4335265 -5.098481 14.6988325 6.277997 4.3884463 -10.370265 0.89736015 3.6638672 5.602242 -9.030929 -6.271487 -0.6591603 6.6415195 -9.577518 -1.0931209 -6.875748 3.194117 -3.732453 4.811893 -1.8258897 9.87912 -6.0741687 3.0103214 -7.161565 -6.3172956 3.579379 2.0901923 5.238393	GTP(3-) is trianion of GTP arising from deprotonation of three of the four phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a guanosine 5'-phosphate. It is a conjugate base of a GTP. It is a conjugate acid of a GTP(4-).
28230144	-1.3093717 4.3252764 -4.528711 -4.0500317 -0.8211234 -8.8575115 -4.7121024 1.6281276 -3.4839306 2.9981637 4.587164 -6.679739 1.2871808 4.727103 -0.2985992 -2.9015846 1.2557058 -0.14498013 -7.1131763 5.9323235 -4.1165376 -6.898801 -4.1366735 -6.0766287 -0.30141082 0.22881128 1.9313223 4.567553 -2.6353781 -7.0701437 -0.555003 -3.503728 2.3273296 6.6007323 2.7501807 4.434912 -0.433852 0.052188594 -1.8535876 4.2082934 -4.3488917 3.6919377 5.0276484 0.6111473 -4.5097632 -1.0040216 6.749122 -2.9170978 -3.0915875 1.0833929 8.81126 1.190994 2.6466503 2.663649 0.18679196 -0.006919682 -0.12208332 -2.49406 -2.053345 -1.2328999 -0.045701772 -3.2943518 -0.044294246 3.3311727 -5.0428057 3.8420284 2.1403697 2.7135942 -4.3341846 2.2716668 1.8794088 4.895131 -5.7326603 -3.9677181 -4.4814014 -4.0544095 -7.935456 3.2708604 5.9907565 7.679446 -1.850437 -6.373827 0.09482399 3.565904 0.55486864 -0.7902263 3.2020953 2.4798133 9.774672 -3.1747952 -5.6509304 -3.5712273 -2.1911795 6.5386415 -4.8506756 4.699878 2.815725 -0.13096204 -7.0802135 0.8093353 3.5712395 -7.246733 -7.8851447 -2.9070103 5.291604 -2.6763918 -2.1605587 -4.1224966 -2.4191825 4.046933 -2.7977712 -3.7027082 -7.1921873 -2.8973715 7.2628236 -3.7341416 5.9469523 0.523128 1.9623362 5.5547833 1.4655539 -4.323057 -5.888622 -1.6094872 6.99862 -7.0794363 9.981258 6.2904596 0.78702444 3.2810585 6.2708282 3.6450367 -10.114973 5.2012787 9.769617 0.3158561 0.37709442 -2.1664448 7.009489 4.550727 -1.1854625 -1.3546146 -0.12966025 3.3420963 12.589317 -5.9195905 -2.431506 7.789553 -5.4140763 -0.66026324 6.153831 -3.2293696 -9.391039 1.1597922 0.11534776 -2.5935607 6.9089956 2.0410051 1.5648284 -8.348355 -4.785673 -0.21794617 -8.813134 -2.235753 1.9848491 -7.314859 15.17998 4.6548114 -3.8155103 -4.1843696 -2.3243973 -0.17532167 9.989771 1.5033941 1.2702672 -4.2477403 7.1469736 6.734402 -4.1463637 0.61081994 5.3297544 0.06704022 -6.061046 -3.2656357 1.9370836 -3.0787218 -4.6412244 3.2123446 0.17212026 0.8251825 11.461337 0.54887563 3.1798384 -2.533832 -5.987657 -0.19723123 3.408142 0.34675816 -0.6486072 -1.9946444 -1.8141117 -10.415764 1.8523891 5.364708 0.9889538 0.49109745 4.06817 -3.454727 6.4314466 3.0125477 4.643477 1.795307 2.4475925 4.8480625 3.3728373 4.198581 -5.0922046 1.2755779 -0.087774575 -2.1072183 4.363648 -5.1942344 -5.815738 -1.5960695 -10.684118 -2.266691 3.9953022 -2.343322 -5.7993455 -0.38829488 2.6418273 7.319195 -1.0988184 -3.0735025 -0.28570253 1.2369071 -1.0326526 -1.3189281 1.2373155 -1.7917328 1.7318466 -4.678534 -3.3884072 -1.5725454 1.0411578 -3.8208287 2.9073143 1.2454515 -3.678742 0.6903372 6.024947 8.010516 -1.758096 0.3998354 -4.738314 3.5380733 5.017395 -3.5472438 1.9371231 -5.1667027 -1.2928972 -4.971125 -5.844723 0.26293647 -4.5233502 -1.4837598 0.78598773 5.462747 4.3143363 2.6555972 0.23091541 -0.029158756 2.0265524 8.34566 7.0406885 -4.3876324 2.3441074 1.7882963 -2.9837446 -1.9013689 -6.292346 -4.775966 -3.0857742 4.831009 4.6757464 -3.190606 2.464985 2.998023 2.9468956 -0.7708519 5.9512143 -1.812399 6.6666894 -1.9940372 0.51476 -10.312349 1.4693859 2.1183746 2.443864 4.17105	Cefadroxil(1-) is a cephalosporin carboxylic acid anion having a 7beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino side-chain, formed by proton loss from the carboxy group of the cephalosporin cefadroxil. It is a conjugate base of a cefadroxil.
34359	-1.4688704 1.031196 -1.259474 -1.9866037 -1.490212 -3.619584 -0.8302146 2.1505673 -1.7793105 2.313016 3.775492 -3.9678216 2.2164698 3.135917 3.2699215 -0.58324736 4.547491 -0.23233826 -7.1690574 2.90447 -3.5704567 -3.9467912 0.74279857 -5.974389 -0.4252027 -0.5809096 0.7674972 5.497435 -2.532459 -2.6663105 -1.1016378 -0.51600593 3.7435265 4.793796 0.7160586 3.266588 1.458281 1.1847363 1.5573535 1.218217 -2.484127 0.8285853 0.7409682 -3.8807118 -1.5222249 -0.70374864 5.59421 -1.8820736 -0.52304554 4.578272 3.7054374 1.1113573 2.0991752 2.305458 0.4348395 3.136285 -2.5568686 -1.8098011 -1.0523056 -1.8069322 -0.34965605 -2.772931 0.928778 2.5716655 -1.5860175 0.18100992 1.8268957 1.2450483 -0.82530147 3.2617285 1.554576 1.6650996 -3.1400344 1.2260739 -1.9100388 -2.2435997 -3.559497 3.8856277 4.100064 3.7105935 -0.34266722 -2.247675 -0.21026568 1.4518951 1.5304717 -2.320686 0.12101889 -0.19821858 5.712182 -1.3390499 -1.050552 -3.8840141 -0.105055876 1.8275074 1.020117 1.3977584 2.1567528 -0.18878564 -3.5017576 0.7605589 2.1228554 -2.2508814 -3.5150661 -1.4874737 2.6350129 -0.4967468 -1.4517472 0.0014104247 1.4836267 1.5267859 -3.0111496 -2.121657 -3.380282 -1.3369696 2.3351874 -2.1178615 1.7570556 -0.35022768 1.013307 4.2098327 0.3000967 -0.17056713 -3.586431 -1.5700178 2.398302 -3.3444319 3.273719 5.0150247 -1.9503746 2.6134617 2.5350091 -0.062205687 -5.5928655 0.5512082 5.0120497 2.6992967 -1.789012 -1.4739392 5.6031346 2.204884 -2.9484482 -0.75317854 0.027916225 3.485823 7.3434167 -7.127875 -3.0847492 2.5033863 -4.6395316 1.8040551 4.8177433 -3.454486 -7.072286 2.710913 -2.5981016 2.565158 4.257627 1.87326 0.49310136 -3.5353324 -2.102422 -0.28736112 -2.0235147 -1.798058 2.6948786 -2.9618788 9.312971 4.2563267 -2.1962802 -2.844068 -0.013559651 1.5458548 4.345078 -0.19931272 2.2261944 -2.0877137 4.8771715 2.3212056 -4.178531 0.8939293 4.406892 -3.2329743 -5.0375485 -0.95894206 2.7520955 0.21497296 -3.5856235 1.9292122 -0.25749457 1.4066205 4.571734 0.66590923 1.6158613 -1.2667428 -2.20526 1.5992402 3.0236075 -1.2941251 0.5860257 -1.2237211 -1.1555662 -5.263091 2.3582697 2.11938 -2.2913673 -1.0190773 -0.04381448 -1.3341044 2.9886234 1.883162 0.5349369 4.467305 0.6016857 -0.13634968 3.9952826 1.2974942 -3.5193167 2.9466999 2.0572577 -0.007826284 2.5252779 -4.4054832 -3.620387 0.36255524 -6.3286357 -1.1172036 2.3242118 -0.09548303 -0.19762282 -1.7199392 2.5202737 6.3345575 -0.19767804 -0.7892496 -1.7302024 1.4387853 -0.67310786 1.0969448 0.07780495 -1.7260478 1.48754 -2.0631244 -1.8760653 0.28696895 0.56652594 -1.837697 1.3414841 -1.0577829 -2.8391476 0.95100975 2.5058951 4.9092865 2.4905262 2.2139482 -3.2322967 0.04194228 1.6135796 -4.328192 0.93113875 -2.5516007 -0.24710728 -2.4761848 -3.625296 0.6497777 -3.1439676 -0.9923997 1.7376122 1.094144 2.2904835 1.6753528 0.17589039 -0.30784428 0.74006635 5.6835117 5.631627 -3.3668249 0.21387693 3.1027346 0.41844398 -0.32508475 -5.595585 -3.7779891 -3.3668356 2.6225061 4.6052637 -3.8404737 1.3434055 0.1843574 3.9590936 1.2247553 3.8332684 -1.3811928 4.670511 -1.8224362 0.5940158 -4.365783 2.129239 0.8181812 2.591973 1.4815191	Carbidopa (anhydrous) is 3-(3,4-Dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used (commonly as its hydrate) in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug and a dopaminergic agent. It is a member of hydrazines, a monocarboxylic acid and a member of catechols.
124202059	8.539588 10.243159 -1.8748496 -14.264166 -11.98529 -8.521771 -8.696946 10.508124 -1.6303235 13.900076 10.989829 -17.67016 0.79401904 9.723072 -0.44937912 -18.584793 13.928479 -0.06852659 -18.242413 1.5190629 -9.273182 -23.255182 -14.22809 -10.549046 -8.6480055 15.106772 3.6438646 20.058474 -6.394679 -23.054688 -10.377072 -10.394761 0.95655894 17.092802 12.387551 4.532438 -3.7224433 19.450958 -2.319133 15.191038 -11.181719 -5.046037 11.255496 -14.981837 -14.790069 3.1026561 0.09651175 -4.053997 -7.2530513 3.5915947 14.753311 -8.4347925 13.389608 16.742317 9.675795 12.92112 6.960403 -4.741892 -7.017167 -1.0592445 15.264176 -11.298609 -7.3631234 15.114552 -5.6235466 -6.615656 9.377434 12.360281 4.970239 -5.911625 2.53309 5.694931 -25.655676 -9.525691 -4.506502 -7.2130184 -3.6300473 6.440868 7.482188 14.747098 -0.84805757 -15.995827 -3.5662332 11.255267 4.5565095 0.4194027 0.7152707 9.448898 4.1432858 -7.5553713 -7.7624884 9.412944 1.5396914 -2.9609141 -6.9904613 11.770562 5.597599 2.3072464 -6.102919 -4.0980706 8.508907 -22.211164 -14.651476 -7.6218276 -4.1541953 4.2663255 2.8613968 -17.174906 -1.1094886 16.679316 -7.734033 7.4033647 -16.383162 -7.316414 11.233504 -2.1482353 10.759158 -11.405439 6.2733445 17.538797 17.30681 -7.030984 -9.707939 -4.5944204 5.82678 -21.649931 19.246092 6.50747 0.78579867 13.713371 12.883978 -10.620532 -13.340896 0.5894702 22.442823 9.731406 6.7905226 5.959949 35.59804 14.526184 -10.0670395 -3.0719042 -4.708047 13.024244 9.829544 -23.047127 -9.75885 11.906024 -10.636981 4.3768997 -0.42113668 0.68926305 -30.824127 -5.331123 -3.2300694 -2.874018 19.899921 15.878553 17.614069 -12.720037 -18.338142 10.642343 -6.1430855 -14.558969 -0.095698744 -12.774 15.21033 11.176435 -12.633094 5.3206644 0.6031306 6.562246 4.5827084 4.0023074 -0.3399943 -9.468898 8.589377 14.124 0.41183084 -4.652405 10.300369 -1.5756452 -15.15481 -4.856368 11.73138 -5.948846 -23.630241 20.17176 5.7560806 11.371788 27.22305 21.711212 -1.9557198 -4.4183245 -6.8213124 1.8484881 13.444992 3.1880827 6.019888 -5.3292027 -13.311584 -4.431323 7.8983374 22.470585 -10.439556 -2.9437213 11.254966 0.18072726 9.325619 11.357015 -2.2966368 13.336943 5.823489 -12.188009 18.465933 -5.7596674 -11.249826 -6.989607 6.826414 9.090626 9.520458 -10.481059 -14.25808 10.579042 -24.334639 -8.579641 10.056459 -2.7399678 -3.6834128 -6.035292 1.4878868 8.070477 -6.4469786 -22.20103 10.353207 6.2578077 22.566484 -7.589533 2.2217765 -7.8885016 9.685973 3.5440269 -16.857588 1.6450428 -1.8050163 -16.1524 5.3034425 14.203038 -4.0691395 -6.464523 21.292511 6.0774784 -11.527283 4.8615046 0.40992552 9.194302 21.126425 -7.5313873 0.79683226 -19.272215 2.2185795 -16.98989 -6.35889 6.2422776 -4.928182 7.9384127 1.564028 -3.7663383 9.207506 -9.595273 -9.035664 10.228084 20.50049 23.656002 10.593749 -1.328676 5.1084514 6.322938 -13.88534 -12.0824995 -15.1079855 -3.1944067 -3.5514224 -7.8831487 10.596724 -6.101004 -5.7840796 0.91328406 16.705015 -6.125793 25.593073 1.8462265 21.123089 1.1769773 -5.4383473 -22.269836 7.6632214 3.7726898 16.375288 15.129541	Cobalt-precorrin-7(7-) is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-7. It is a conjugate base of a cobalt-precorrin-7.
11736320	-2.7873256 4.568102 -2.132402 -1.9372282 1.5229144 -6.573466 -5.8097043 3.2935188 -2.4813557 1.0514249 2.544417 -5.2415957 1.782833 4.7893863 2.339305 -2.0766425 1.71534 1.7167386 -8.186498 3.449137 -3.1206462 -1.3321986 -0.71224743 -4.872655 0.8712107 -0.92321956 -1.5248948 4.500319 -2.780856 -4.163038 -1.882719 -2.159526 2.4701428 1.4942863 0.31570488 3.4203455 1.9687072 2.1860042 0.7756794 1.7600555 -2.5180955 0.7467612 0.5177087 -3.5405738 -4.0219283 -2.3218148 4.384812 -1.2975936 -1.3428707 3.084612 5.3261485 0.05924666 2.3499131 2.9873526 -1.6886424 -2.9815612 -2.3373363 -5.6485057 -4.67586 -0.31708685 -2.1100893 -0.23427244 -0.21881045 1.1156187 -2.0906992 3.1793551 -1.2008682 1.5286944 -1.1344249 2.5984185 0.6737746 2.812429 -2.9250956 -0.1662354 -1.9826543 -0.45098782 -3.5536923 3.1074302 3.4944553 7.6630116 1.4296604 -2.2975233 1.1863914 2.4407465 -1.7226641 -0.6710158 3.1145124 -1.5603716 3.7708082 -1.7407864 -2.0855823 -2.7861798 -0.8082345 0.3005023 -0.4603998 0.009418964 -0.4409555 -0.5251087 -5.851184 -1.060407 -2.0479295 -1.6939259 -4.761496 -2.4448512 3.8954887 -0.8098751 3.268617 -4.1085258 0.35056385 1.7094581 -0.25506887 -4.5187664 -3.969712 -1.1282248 5.6052594 -2.9114528 5.4108324 1.0136364 1.8835816 4.8628454 1.3734696 -1.5143504 -5.16669 -0.73277295 5.078989 -5.1307583 4.304336 4.7738457 1.9785883 1.0965698 7.155953 -0.55225605 -5.6614704 2.731348 6.2723007 2.5022423 -1.3537033 -4.6864 2.483007 6.2973065 -1.2692344 -1.4465504 0.109817386 4.1117206 8.695788 -4.4485087 -0.38448438 1.8174658 -5.8985476 1.6401956 7.4319925 -2.075897 -10.366805 -0.20546244 -1.7167518 -0.6085866 4.8511205 -0.6803554 1.3154225 -6.5027575 -1.6773798 0.75923586 -3.0684624 -2.863304 5.5530024 -4.946999 7.8458757 2.5367684 -2.4388776 -3.2854447 -2.2957973 -0.7928553 5.8975563 -1.4914114 3.6620135 -3.2617211 3.1520774 0.56638896 -4.160577 -1.6409638 6.835292 -1.7262144 -4.027306 -2.0768886 4.37036 -1.2823057 -5.791973 3.0272846 -0.7377656 0.17356578 7.8278966 -0.446549 -0.43954626 -1.5798552 -5.786614 -0.0283266 2.8308377 0.21369833 -1.1927774 -1.8089063 -1.079746 -9.22207 0.9273636 1.7635747 -0.86284536 1.1455287 2.3772542 -1.0752748 4.988819 4.106973 -0.69429123 6.613553 2.1697135 0.43240476 5.5389915 1.3644472 -3.0539532 3.0067427 -0.8980065 -2.2156632 1.4682381 -6.6983805 -5.1186137 -1.7718517 -6.9566565 0.42641428 3.8840883 -4.2004795 0.21864417 -3.3888793 -0.15699862 6.3196707 0.6903487 -1.3477467 -1.4678471 0.5534048 0.22676337 -0.5429257 2.0155647 0.031825766 1.0680584 -3.7867672 -4.2772703 0.38861954 -0.39276445 -4.411728 3.1036925 1.2818978 -2.9409685 2.4505923 3.5470738 4.57117 1.1484357 -0.033240885 -4.572828 1.9543025 3.8179748 -6.2756796 2.0413322 -5.2827806 -0.3243351 -3.0902421 -4.696717 1.422709 -4.664414 -0.8092234 -0.42367235 2.2527008 1.1214674 2.8695967 1.363546 -1.1634527 1.5488082 7.9150705 6.961195 -3.4217184 3.5737658 3.9844542 -0.97536373 -1.8355163 -4.259597 -6.8625073 -4.425185 4.139506 3.4157162 -3.3552206 3.6256652 -0.14209619 3.892987 -2.4768138 2.812249 0.519425 4.133109 -1.9489559 2.075385 -2.1665926 2.0663457 0.20211071 0.81929266 4.291927	Aspernigrin A is a member of the class of 4-pyridones that is 4-pyridone in which the hydrogens at positions 3 and 6 have been replaced by aminocarbonyl and benzyl groups, respectively. It has been isolated from the Cynodon dactylon-associated endophytic fungus Cladosporium herbarum IFB-E002 and from a sponge-derived Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of 4-pyridones, a monocarboxylic acid amide and an alkaloid.
11966275	-0.025367238 1.1580665 -0.89973044 0.48094118 -3.090991 0.6780771 2.0298085 0.47944942 0.12213649 0.6956311 1.4424345 -0.32149252 1.1243763 -0.40432084 0.99742705 -1.4917557 -0.3673135 -1.3148518 -2.109563 1.6683178 -1.7810823 -0.8074139 -1.4109085 -0.40033337 -2.2308044 0.31796882 -0.87090045 0.6142176 0.41867954 -2.3325112 -1.6807125 -0.35556138 1.269941 1.5547453 1.5519539 -0.09851192 0.11363228 -0.24161392 2.2935421 0.20011824 -1.2412665 -0.40337613 0.792395 -0.45020452 -0.8341383 0.795555 1.8231593 -1.0787466 -1.5501845 -0.77133185 1.6560619 -0.44205505 0.639305 0.8088592 1.595979 1.4694418 -0.65619224 -0.9196223 -0.1880458 0.18165961 0.28744623 -0.12773937 -0.1452123 0.82478565 -1.4106061 1.429101 0.9958215 0.0051268693 0.017746046 -0.37223455 -0.13812383 1.2569463 -1.0609332 -0.4760219 -0.7375598 0.14107232 -1.1240796 1.0206163 -0.15557769 0.92046535 -0.7885717 -1.0090557 0.018842794 1.1112044 -0.04418625 -0.87850505 0.20433737 -0.5087991 1.4577187 -0.45243222 -0.18330379 -1.1460932 0.16022201 -0.41248345 -0.11788148 0.23204294 2.0098677 -1.2454298 -0.74362093 0.010303748 1.2263834 -0.49803558 -0.9081706 -0.38492578 0.59788656 -0.4626046 0.5727677 0.46305647 -0.41683298 0.9714346 -0.42928028 0.7290802 0.284044 0.16052167 -0.47460306 1.2487657 -0.5023594 -0.9897034 0.9090113 0.60850257 -0.93131053 -0.36160874 -1.6345206 0.091708384 -1.0693036 -0.6478926 0.29830536 1.2992969 0.068783835 0.24746177 0.84494823 -1.0513936 -1.8230851 0.071149305 1.1313702 0.028140455 1.3932114 -1.0714936 1.6516886 0.053257674 0.4358667 1.9631382 0.32449508 0.9625674 2.4071465 -0.9157754 -1.9597677 1.9889817 0.49874416 -0.03118065 1.1110778 -0.33654246 -1.1072675 0.24180225 -0.7518566 0.97453946 1.3331267 0.73956394 -0.5949278 -0.76713425 0.14615875 0.35383007 -0.83665293 1.5798419 -0.02976618 -2.8769553 3.0037355 1.4542766 -1.4548439 1.0593858 -0.12628886 -0.08638978 0.47428557 0.32134235 0.84087145 -0.24022913 0.932249 0.3392805 0.96207327 0.034409557 -0.45072094 -0.13270809 -1.1831177 -0.28917336 -0.7603127 0.96555895 -1.689982 1.1755024 0.28129053 0.14950617 1.4108173 2.2453616 0.60022223 -0.28789437 0.6099727 0.6597553 1.5452327 -0.058668356 1.070693 0.06590775 0.057734773 -0.6267362 1.9409997 1.3738455 0.33231094 -0.29944482 -0.31357813 -0.7426933 -0.17970522 1.0923795 0.10434898 1.1601086 0.77673495 -0.015373578 2.255901 -0.1692163 -1.0352783 1.8576642 0.93684894 2.3993995 1.9085099 -2.060228 0.4399531 0.62691456 -2.051685 -0.5597856 -0.14303792 -1.126811 0.041528165 0.14600605 1.1199334 1.7980276 0.7096645 0.90483725 0.18398497 -0.48065373 -0.89938504 1.3144891 0.42245746 0.060874842 0.42845255 -2.5644107 -1.5226501 1.0080962 -0.96550506 -0.47072703 0.85258734 -0.07106778 -1.965127 -0.8509241 0.3840431 -0.2632884 2.329577 1.7929008 0.53702044 0.90400946 -0.27461696 -0.8566113 -0.1744996 -0.64365196 -0.59989876 0.69341177 -1.2897089 0.60362506 0.017931629 -1.2026193 0.28114647 -0.8503903 2.0265708 -0.16215555 -1.1092414 0.9489478 0.3277229 0.65912855 1.2550145 -1.0987829 1.1028987 0.81493026 0.3516433 -1.0969591 0.4292665 -1.0107136 -1.2089877 1.0327117 2.4129999 -1.6354339 -1.4490308 0.8389829 0.09946271 1.2342218 1.1713865 -1.0459557 1.0405606 -0.97582054 1.5721633 -0.049015895 0.40039694 0.3863303 0.38977295 -0.72574085	Antimonate(1-) is a monovalent inorganic anion that consists of antimonic acid where one of the three OH groups has been deprotonated. It is an antimony oxoanion and a monovalent inorganic anion. It is a conjugate base of an antimonic acid. It is a conjugate acid of an antimonate(2-).
445580	3.8522089 9.120175 1.0130372 -5.506264 -2.886969 -5.4072556 -7.398892 -0.44033468 -12.635412 8.861225 15.72568 -6.421505 5.807847 2.9323194 2.984298 -3.5343957 7.289941 6.832252 -12.642095 3.489743 0.90442276 -0.32736987 1.6575081 -8.477728 -6.048645 5.1719365 2.1520426 12.443443 -4.786222 -6.458395 -0.21217981 -6.316712 -4.8240256 4.3266826 15.714042 8.674912 0.7553927 9.283881 0.6464532 6.1726174 3.1800091 -10.22806 -2.7425294 -1.5385001 -8.918821 3.9245589 0.384178 1.6755251 -3.8501432 4.4028997 9.4733715 7.138515 8.399027 7.1319137 2.2300096 -5.6393623 -2.7972076 1.6000437 0.59856164 -5.079919 1.0971324 -10.395339 -1.4811673 13.422686 2.528214 1.3644295 2.9160697 0.12846678 5.5266404 -13.022751 5.981267 -2.6307793 -3.7964506 0.5309703 -0.44864124 4.259569 -3.4123466 9.758544 5.5435853 2.7068174 -3.1023471 1.56497 3.582107 13.255119 2.7786815 -0.8442819 -3.4401689 -1.5056038 10.899688 -10.307689 2.398046 2.9228911 9.869563 -3.540906 -3.2206812 -1.1181122 -1.6507514 1.3397393 1.012306 3.7702122 4.1498785 0.26094657 -6.0890455 -1.1333982 -8.6802025 6.8816385 -1.4191706 1.2337167 5.2981997 7.633166 -4.950611 0.6966113 -12.823394 -6.7753057 -2.1088521 3.4060574 -9.827883 9.893233 6.985688 9.649499 15.4392185 -0.2815468 6.3628483 1.2831349 11.846995 -20.976465 10.464037 15.194151 -7.14311 12.549299 10.205547 -8.981089 -4.960238 2.1349854 9.15607 -5.024073 4.228904 -0.5865499 12.172225 5.9033 -2.2848713 -0.16174486 4.3351135 4.7684417 8.961434 -16.41126 -4.3914485 10.701503 -8.3685875 -1.7665352 -1.9522722 -3.2163098 -11.984126 2.4575312 -2.324271 1.4543608 -1.3191482 8.99967 15.429285 -4.2326107 -11.8152895 7.2548857 -0.5126013 -4.640961 10.994815 1.5154362 1.6419005 11.72839 -3.31275 5.6822414 -0.69029266 6.981258 -0.047959026 4.9878483 0.61520386 3.5899727 12.531851 2.407911 -6.4422164 -3.2435348 0.19956319 3.3068988 -4.6557403 -0.34756044 8.763837 1.8951845 -5.121018 -2.507241 4.5643463 7.2332997 2.1267982 10.673773 2.1272018 -2.198245 3.8238523 7.428123 8.4623 4.146067 7.1230707 3.3366113 1.1388824 2.984396 1.9787182 -0.9834723 4.2440844 -5.496669 1.1248038 -6.9863076 3.7197587 -3.7451096 -4.2660923 4.371711 9.188314 -10.752297 6.0871925 -4.9843616 3.2034056 -9.664054 5.9539604 -5.1201205 -4.829484 12.005095 -7.466606 3.930377 -17.390118 6.694504 -9.864152 -2.443806 -5.2618313 5.403468 7.1172814 1.5244156 -0.2511183 -6.4660363 3.5199494 0.8752522 11.008651 -3.675376 -10.1721115 -8.202796 -3.4065802 -1.2438703 1.5567071 -1.9920186 -1.6182845 5.1061883 -3.2084346 1.1936914 -4.8836884 14.756472 10.759166 2.4863882 -2.03844 1.934054 5.8687544 -6.9091487 11.743658 -1.4848353 -10.949535 -7.230525 5.992703 -5.094819 -5.6524444 -4.5695233 1.3645409 2.5139081 9.2518835 -4.7040663 9.657419 -2.6138358 -6.240634 -1.729755 -0.28818613 2.9649985 -3.7126336 14.615862 -0.5346464 3.7214985 8.872447 -5.7768927 -8.491049 9.066688 -3.3478494 3.5390844 7.450204 9.96742 1.7092222 -6.384798 7.630519 8.796509 4.2808766 1.0952463 5.4200892 -1.3786563 4.998519 0.05632969 2.2849874 1.2356993 0.32919747 1.2012248	All-cis-docosa-4,7,10,13,16,19-hexaenoic acid is a docosahexaenoic acid having six cis-double bonds at positions 4, 7, 10, 13, 16 and 19. It has a role as a nutraceutical, an antineoplastic agent, a human metabolite, a Daphnia tenebrosa metabolite, a mouse metabolite and an algal metabolite. It is a docosahexaenoic acid and an omega-3 fatty acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate.
24755561	-0.22993635 8.699013 -5.5202413 -7.1809144 0.95294124 -9.728219 -10.470814 4.558714 -6.010368 1.2455051 10.917561 -11.044004 -1.4707694 8.37066 3.0029855 -3.0486526 4.0914726 1.3386692 -13.832528 8.085309 -11.355178 -3.4953792 -3.092242 -9.618012 -1.9028399 0.025708318 -0.3836786 11.174 -3.8742158 -6.1660776 -1.4754944 -1.8302708 5.5905237 9.612438 1.7412117 6.094009 3.351322 2.7908146 2.2042365 0.758587 -5.354472 1.1147174 4.685606 -3.5284736 -6.068065 -3.0655842 11.515554 -7.4840174 -3.829278 6.6086717 8.334361 3.4303343 5.5004945 5.498353 1.21465 4.273412 -5.0657835 -2.3824399 -8.253187 -0.80259705 1.4128416 -0.9891013 1.3057071 5.343245 -7.23174 4.098314 1.3695596 4.847095 -0.7351794 4.361341 1.3631849 5.6908293 -3.244325 -1.9413278 -3.6332922 -2.844703 -5.3591404 9.922786 11.301741 12.874865 -1.7476263 -7.5343995 0.32113642 4.143876 0.9361104 -4.940861 -0.85988104 0.5717313 13.548856 -3.3959272 -1.4487448 -8.387758 -3.896095 5.5094485 -1.1741214 5.8503876 -1.4967742 -0.7710416 -10.604458 2.906161 -1.6496388 -6.3071136 -11.693798 -3.6827226 5.7455993 -0.20996802 -3.7337573 -5.0740123 -0.7008621 5.8681836 -7.5354457 -6.385872 -4.013284 -2.4534438 8.581282 -6.8077965 5.835318 4.864417 2.1800287 10.8022375 3.2579837 -3.435395 -9.276663 -3.8252084 11.745245 -8.143308 12.663284 8.279997 0.39892602 3.636732 9.362789 0.9258146 -14.699811 8.885032 11.5703745 3.6436436 0.64645255 -5.47312 6.8296776 5.9826636 -2.3946676 -2.683702 1.3474869 6.3946867 12.671637 -9.890233 -6.7690625 8.455057 -10.390259 1.2853394 10.120022 -5.692604 -11.138845 0.84566003 -1.518279 -1.6293696 7.8709254 0.45862257 1.0334754 -8.822726 -4.4330807 -2.3381782 -11.2871275 -4.5755134 2.9532342 -10.615647 19.071657 6.440669 -5.9834104 -4.4323397 -3.694406 -1.3747268 10.60948 -2.145549 3.075958 -5.54494 7.394448 2.6147404 -9.938814 -2.9200022 10.414031 1.9838558 -7.7065253 0.4403935 8.725547 2.7468212 -8.099502 4.8503103 -1.3866453 2.5740135 15.923172 1.9237722 2.6829493 -5.396947 -7.963526 -3.5588675 4.105352 -1.780456 -0.81115407 -2.1613371 3.2553782 -14.2073145 4.7548437 6.3941746 1.6590459 4.4415183 1.2755611 0.35369077 8.448861 7.316516 -2.6869593 8.437576 3.5341344 3.8879654 9.603874 4.5013747 -5.190812 -1.3901663 -4.1898384 -0.9403176 6.3391705 -13.398918 -10.752693 -4.8005643 -8.631272 -1.4215925 5.4598446 -6.817674 0.48734456 0.055840112 1.3559183 10.583657 1.2278425 -2.4471712 -1.0521462 4.0038576 1.2086151 2.850497 0.26325408 1.7381504 1.1187333 -10.351477 -6.532765 1.8166333 -5.218882 -4.5436425 8.072357 1.5032824 -10.110044 0.96803904 6.4042706 8.804887 7.8650665 0.10184927 -8.953316 1.0802951 8.684996 -5.6244392 2.335823 -10.338443 -1.6822743 -3.3914375 -6.856857 6.5375404 -9.290693 -3.0548227 -2.5814707 1.511104 5.8578715 6.3248587 1.632905 -2.9054804 2.4201038 13.494033 18.332369 -10.039812 1.4661736 4.1623383 -4.259335 -3.5254254 -14.155642 -10.211807 -5.7281566 10.257787 7.1855087 -4.6876364 5.348081 -2.9590335 7.7926946 -2.5838454 6.851726 -0.43955496 9.479788 -6.6212254 2.0687704 -6.0458055 2.115374 2.260931 1.701103 5.5017853	3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-{[(S)-1-mesyl-2-piperidyl]carbonyl}-L-alanine is a member of quinolines, a N-acylpiperidine, a sulfonamide, a dichlorobenzene, a N-acyl-L-amino acid and a non-proteinogenic amino acid derivative.
134160287	-3.4701912 6.1872883 1.7535193 -3.6404583 4.657797 -17.573265 -0.15171511 0.2847219 3.9811122 7.587514 2.13321 -7.221814 -7.0864954 1.1914382 3.1777906 -2.587128 3.2258441 -6.015807 -23.982698 9.777624 -9.375498 -17.621529 -11.094479 -13.64268 -7.7012596 9.769693 2.1820517 12.42288 -3.5743475 -9.599835 1.819771 -4.7048454 1.7685063 13.38773 17.938215 4.1806803 -11.3576565 19.06926 -0.93626475 5.4896107 -7.9836416 -1.5912907 1.0524592 2.2893558 -9.828016 -4.9687433 -2.1891718 5.324138 -1.3581443 21.671862 9.835218 -1.6429076 12.383681 3.8528807 17.0081 -3.5764675 -1.8149152 9.216326 -1.351179 -4.7939553 0.33354732 -11.723837 3.6124494 13.492466 -3.9647977 1.6257159 4.0887237 3.6077354 -0.9294652 -4.620101 1.3333528 4.3595333 -16.65763 4.955706 -3.0705914 -5.3865232 -17.060911 11.138136 0.06961742 4.349992 -19.20935 -5.8979683 -4.9473143 8.215743 8.170541 -6.1180162 4.815437 2.4530876 15.39702 -5.840956 -3.1750422 6.251729 3.0198236 6.7648 -5.2744923 -4.695822 6.8675632 -1.2596325 4.5323234 3.454024 13.398284 3.3680494 -10.954525 0.7143032 2.833874 4.2941413 -1.1457261 -0.7478201 1.8020165 14.890292 -11.414232 6.4544992 -6.5430465 0.19415917 12.527285 -9.786599 -0.6140312 7.0563345 10.410859 13.118474 11.240762 5.4521255 -12.64686 -2.6817074 8.900752 -25.022123 24.11789 10.2361965 -11.440847 10.9720125 9.69878 -1.2272775 -14.40658 20.890074 19.979012 0.8286568 4.097675 0.42088026 22.180231 12.107431 -8.128466 0.10035921 1.3111477 8.715869 24.64927 -14.375362 -9.72409 24.17544 -16.513124 1.9746428 7.848729 3.996832 -7.646761 6.915565 -5.505135 5.4635234 16.815924 13.427982 24.586796 -7.2607684 -22.054165 1.1937243 -11.53441 -5.686022 9.946409 -1.834606 23.342342 15.74542 -13.041578 4.570709 8.818703 13.943534 5.0718155 -0.8706567 -2.686973 -4.0120234 21.406168 14.651745 -11.694143 -13.851792 -7.2987394 1.7511876 -10.397239 -1.3920692 6.2220335 2.3900387 -2.777966 -7.0789413 8.647114 5.4272704 9.171903 11.152979 1.3502986 3.177088 -1.3825547 4.9276104 -0.0128932055 5.162688 7.961158 1.6886798 -8.069272 -5.9801826 7.110757 14.714845 3.0088391 -5.5018435 -1.1372926 1.039839 -1.455601 3.2400532 -3.287546 -3.8476229 -1.2334878 -9.117538 -1.9171654 10.109456 -6.177608 -0.38894007 6.5859475 -3.522064 -2.2531714 5.407714 -4.841406 10.354401 -17.393454 -5.79926 -12.870771 1.2986131 -2.265555 10.93864 -2.1078496 4.384471 -3.7256215 -3.6096334 -1.3857431 3.7907414 14.755029 0.09528519 -12.787007 -3.9109335 0.8614378 -1.0404842 2.6829717 -6.2913165 6.739071 2.2706316 5.902483 -9.76636 -4.7578597 0.3947566 7.7374005 1.806767 -3.2350616 8.80195 3.1355069 5.0712185 6.473686 -18.667297 -6.384538 0.5153045 -3.5596607 -7.5196705 -2.9408062 -7.7705584 8.447349 -3.3655274 9.017206 3.9855947 15.233704 -4.270078 -4.382654 -3.761714 6.3336897 3.8049352 12.291937 14.350613 -5.0131826 -9.140866 9.588447 2.7725115 -3.9372644 -4.3845773 2.391724 1.0004578 12.13086 -5.1301093 -2.9944444 -0.48712787 13.767318 4.75056 12.31794 -6.479922 16.632715 -3.2741432 6.08524 -18.519573 0.481799 -2.3533227 7.6342893 5.174907	6,6'-dithiodi[1-(2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyloxy)hexane] is an oligosaccharide derivative consisting of two 2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyloxy ((2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-galactosyl) monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.
17473	0.365121 13.8423605 0.7910645 1.6442025 1.7796861 -23.866499 2.4126964 6.409652 13.864976 2.912824 2.1345208 -8.348483 -7.3295646 12.769621 2.8777535 -2.828869 5.9535456 -2.9523256 -25.893011 14.118169 -9.796748 -13.829865 -12.736733 -6.0278134 -10.389867 1.0816046 -0.439253 8.2800255 -1.5893584 -7.530952 -0.76568663 0.58826435 5.6373153 9.888198 17.841879 2.7132132 1.133316 8.627422 0.72076255 -2.1128213 -9.885911 7.028813 -2.8446293 -3.924015 -8.970876 0.84677935 2.7407334 3.5798817 -0.848796 12.124373 12.658563 -3.2053108 7.194807 4.759296 13.578053 -2.7198112 -4.5716352 1.1420106 -7.54724 -3.8109794 3.346988 -5.6649785 4.503702 8.251571 -7.694739 2.045017 2.9860587 5.4442835 3.4710953 -4.837738 3.5305266 6.600412 -12.779273 5.7095118 0.016787238 -4.185168 -17.341421 12.620168 1.6758207 5.463382 -5.991384 -11.06555 -1.6869026 3.5440373 0.32610273 -2.6435418 11.129001 5.077885 8.161711 -6.8074546 -2.3537261 -3.4043198 2.4202719 3.455797 -4.8496547 -2.2574236 10.795242 -0.63380593 2.3784735 -3.4466064 7.0590754 2.25534 -15.4742985 -1.7816373 7.907099 1.1484225 2.0418954 -1.1299962 2.3234377 9.393166 -9.909589 -0.82675815 0.14713535 -1.9192724 15.185531 -6.6962104 -1.9792312 1.6957917 11.87776 8.217502 11.273598 0.5905027 -19.07976 -4.1598864 7.865009 -17.592264 20.062939 10.707771 -7.837128 12.655643 3.5803914 4.4555387 -14.548674 14.767949 26.567469 3.265779 10.583274 -0.012655966 16.827562 16.18644 -2.1716514 -2.576767 3.6058419 6.7956753 24.609804 -8.039485 -6.2539363 19.455532 -13.920117 2.6968474 13.544355 2.490702 -18.252522 0.34184477 -1.2440643 7.2567215 19.606747 10.93611 16.53801 -8.190102 -14.32516 1.4109377 -16.283567 -2.21238 5.0517735 -8.477702 31.3778 7.369558 -12.029686 -3.5692132 8.498293 9.586759 11.078683 -4.7391286 -1.5646601 -1.8445685 16.335443 8.475112 1.9692645 4.5188255 -7.048412 0.27111843 -10.569634 -1.5075893 6.1466045 -4.461666 2.192884 -7.2524333 1.6445166 -5.452421 11.619569 6.2619543 5.380072 1.8277502 -3.1008945 8.556001 4.951759 -2.3064475 -4.2518253 -0.42628586 -4.4099236 -5.6587915 7.906643 13.878013 7.5015574 4.3645496 0.31082743 -2.4164035 5.27389 10.62889 4.711481 0.45833614 -6.3088493 1.8803613 -1.7567651 7.2872133 -2.0863385 3.7872999 6.901181 -5.547506 -5.19469 -9.861382 -4.268068 6.196338 -5.894875 -11.409708 -8.491381 -0.17336357 3.925162 -2.1536603 1.4249176 6.95318 1.2673681 3.2914934 -5.4748516 -1.2562878 12.285407 -1.337691 -9.576872 -6.011262 -0.57684356 -5.4852076 -5.864039 -1.4951222 8.721207 -1.6276108 2.1567733 -6.240971 -2.216067 -3.1274097 7.9652057 5.298376 -1.9851297 4.5526447 4.2197104 11.137347 -0.20185679 -16.702967 -5.9624 2.9444592 -6.6958237 -4.2900853 -1.2288898 1.0706863 0.56438994 -4.8073378 6.5112557 1.884207 5.4379478 -1.5746069 1.7777611 3.3165636 4.3755794 -2.6130404 16.57266 12.73675 -0.13130355 -9.64453 2.135202 5.001541 1.9328623 -7.7821674 -3.3912227 0.024076644 7.9660873 -11.261021 -4.0797896 -6.974608 10.17329 1.18328 3.3059173 -8.235249 16.976177 -5.2688093 2.3600214 -11.859024 -4.751355 -2.6374373 6.9161067 5.975484	UDP-alpha-D-glucuronic acid is a UDP-sugar having alpha-D-glucuronic acid as the sugar component. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an alpha-D-glucuronic acid. It is a conjugate acid of an UDP-alpha-D-glucuronate(3-).
53244998	-3.4839702 9.443195 3.7208548 -4.2595096 -4.0747733 -19.48304 1.4593371 0.08962557 8.050072 4.9900675 2.5210195 -5.3429046 -6.8763075 1.1231208 1.9911981 0.38579997 6.068611 -6.729259 -21.955055 11.676229 -6.718479 -20.124983 -11.868362 -7.110126 -6.0982103 4.0981956 6.4331512 7.8941174 0.27879855 -9.429188 3.2416124 -7.0508986 1.26104 10.496863 14.018056 4.5930767 -5.644864 11.629461 0.34890187 2.6844864 -10.979261 5.965788 2.782173 -0.5478108 -5.7188015 0.33637077 -0.6937904 7.8702555 -6.022519 18.207369 10.150144 -1.3585128 9.48658 4.5013347 12.154125 1.9674978 -0.7666565 13.498156 -2.510471 -3.8191216 7.9903674 -8.619541 4.643766 9.950613 -7.7596164 -0.22574377 8.655349 3.1778095 -0.0011049788 -5.4545603 1.6663747 5.57176 -13.2642765 1.9094216 -0.70585227 -4.409204 -13.893612 9.549373 1.5157557 4.003341 -12.005869 -9.7666645 -5.081339 4.4724083 7.3390765 -6.1877127 8.067592 4.0283523 11.389933 -0.9492493 -0.5757843 -0.96164787 0.06337627 7.4963117 -1.9267017 3.4857912 8.861741 1.0944096 -4.2384367 -4.0039687 10.639852 -1.3714498 -14.772226 -4.5643706 7.172046 0.23751716 -5.9533453 3.3171725 0.7268087 8.475725 -7.934748 1.5835648 0.10003893 -0.9101135 14.622565 -8.987467 -4.851081 7.378273 9.325545 8.054857 5.541142 3.1494384 -11.84448 -4.0177026 8.803969 -14.64771 14.510753 12.958026 -10.40513 9.310838 1.1678096 8.572558 -17.35728 15.612474 21.662647 0.46313894 2.072414 -2.3641977 23.008904 11.569277 -5.341383 -1.4133614 2.1046777 7.3221154 20.209782 -14.005411 -7.4625635 16.161013 -9.470622 1.2554741 4.0444903 5.4311185 -13.117599 4.739375 4.146575 4.531601 19.4049 11.324676 18.923618 -5.752209 -18.297358 -1.6403636 -10.693285 -2.2972414 3.0665953 -4.3644176 25.818495 6.5280557 -13.069295 1.3822566 6.2697597 10.324877 10.359222 -2.8427148 -4.4644823 1.1404411 19.861212 17.492794 -5.649193 -3.6056502 -7.896088 -1.6026216 -12.36947 5.0438976 3.2740316 -0.04344655 0.59517825 -4.201479 5.3504925 1.2839819 10.33209 7.242254 4.667474 2.3733943 1.7639463 7.4916396 7.357007 3.3984222 3.4212613 0.4952832 -1.9248552 0.2632745 6.363553 11.960547 5.0967355 -1.678936 2.3867557 -1.2412659 2.046376 6.880839 6.3757215 -1.4403923 -5.1441193 -1.2630491 -0.83453333 7.5002766 -6.105775 -1.905307 8.057734 -3.031759 0.27525795 3.2457588 -4.387874 11.928323 -9.758491 -6.777422 -8.355782 7.809839 -1.0768771 7.160628 0.77531934 2.7848287 -0.7784241 -0.25364375 0.63764465 -0.889604 7.727802 0.9193411 -14.50036 -9.4755335 -0.52288955 -0.13046375 -2.332787 -2.72434 9.428371 -0.8305384 -0.71011925 -4.9857144 -5.2928534 -0.38539243 8.187371 4.205156 -5.0144157 6.872054 3.8081062 4.9317374 3.1717427 -11.427398 -4.639468 2.8056154 -5.4448485 -8.049903 1.9846642 -0.66983956 2.19747 -2.7666335 7.6589217 4.8809114 11.625554 -6.155635 1.7249022 2.5478952 -1.1526144 2.0042667 14.87943 14.028439 -4.269416 -7.1284375 4.74622 5.787239 -2.4510765 1.2122853 3.6286387 1.1652095 10.248151 -7.98405 -6.282728 -0.794744 11.722834 2.302164 10.1153755 -11.277069 19.98969 -4.5431356 0.8634355 -19.496334 -3.1265805 -3.856037 10.280934 7.309664	Alpha-Neup5Gc-(2->6)-alpha-D-GalpNAc is alpha-Neup5Gc-(2->6)-D-GalpNAc in which the anomeric configuration at the reducing end is alpha. It has a role as an epitope.
52952206	6.1092486 22.002848 2.641306 -8.901148 -1.7049482 -36.13917 -9.299868 5.107084 8.812938 14.028851 12.033985 -19.522041 -16.313765 21.502375 7.4971027 -8.101555 18.115229 -7.902408 -56.307507 21.912004 -20.565527 -31.942245 -25.020645 -17.753906 -25.81295 10.500686 2.4569404 31.498608 -1.6067646 -19.663437 9.584072 -8.808639 0.60449815 23.776894 48.145878 -2.0870783 -8.745767 29.280773 -1.5364162 3.4182715 -26.91223 4.89315 4.239968 -4.073036 -14.195589 -9.299892 0.7641735 6.174754 -1.2692642 42.91072 25.77781 -3.3079274 19.206038 3.1193457 28.729311 1.1524558 -8.704533 15.042036 -10.754586 1.0503935 7.308376 -24.963163 -3.3648205 30.713835 -4.891693 5.3309093 7.643072 12.978635 8.374099 -18.097048 -4.2022834 5.858008 -27.064457 12.352758 2.281516 -14.596147 -36.458862 38.510593 3.646849 16.968151 -31.74199 -11.794391 -5.443978 19.355324 12.537663 -12.669207 14.158493 -4.6727138 35.901825 -18.441038 -1.3001555 1.7462139 0.47155052 6.956741 -9.112953 -3.4924307 11.585359 2.476143 4.4211445 -4.160747 19.71779 -11.427934 -32.131252 -0.29543775 14.409088 19.27179 -3.7006347 -9.869796 -1.952633 18.932745 -16.838064 12.844884 -1.0032814 -5.0651236 32.997044 -20.61581 -4.9436936 14.390341 30.741411 25.18279 23.13973 10.933147 -24.622925 -12.446885 22.359703 -58.488842 47.47317 21.433271 -20.271908 23.229012 14.602945 1.3459218 -39.76332 41.054672 52.643425 10.0951 14.362072 -3.8380053 33.222584 32.933155 -16.348063 -0.11215672 1.8945575 14.69257 43.96854 -25.344547 -21.17381 40.77152 -30.139797 4.960977 14.482528 5.785774 -29.81127 11.838652 -6.614613 5.4678006 37.06339 23.075388 46.34427 -19.283094 -44.53585 7.159089 -22.950459 -12.114462 11.606202 -6.9999595 62.966354 32.737656 -28.470556 -1.049711 13.573586 32.43414 11.537833 4.8358135 -13.638199 -1.3359554 24.166775 28.054243 -20.387836 -13.823532 -13.264746 5.942991 -31.700983 1.53812 9.879201 -5.85764 -2.2362394 -10.723722 8.143667 7.3045325 16.444431 25.08698 7.656227 8.76432 1.7303159 7.6089463 10.384497 3.6191275 9.669277 10.888606 0.74123204 -7.786592 15.207207 38.518253 12.819302 -3.8766894 0.03155852 0.9423583 2.3259165 20.546522 0.4288651 -11.539648 -7.5285754 -19.290129 -5.2624435 15.818861 -2.939085 -9.492267 8.664 -11.31884 -2.1218517 -4.986716 -10.825422 14.371977 -27.223864 -15.4561825 -24.16899 2.3841128 2.5384464 14.287841 1.7801573 7.5489144 6.9393115 -1.471766 -4.2640605 5.9988475 27.575062 -2.4648795 -28.063786 -17.238174 -12.975799 -11.564646 -7.8759174 -3.028496 13.549665 5.6431084 10.822765 -13.497821 -14.817472 -6.622598 18.741516 10.989325 -10.022073 13.885127 9.621792 17.92933 10.955065 -34.90697 -17.220545 0.3988148 -20.376408 -8.785641 -6.038039 -5.859067 1.0372187 -6.216697 7.698878 -0.8911206 31.29865 4.404455 0.0022656322 -12.83169 5.956118 8.9417 32.93364 19.741932 -6.210544 -13.368317 12.412891 1.2698401 -19.178524 -13.245991 -4.3090754 11.10144 22.31562 -14.794333 -11.227511 -19.99397 31.075804 12.802958 14.605368 -4.8663874 39.086044 -4.0579424 6.8472257 -40.28329 3.1326725 -13.468631 7.0050035 17.911467	Pescaprein XXII is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a dodecanoate ester. It derives from a (S)-2-methylbutyric acid, a trans-cinnamic acid, a jalapinolic acid and a dodecanoic acid.
4755801	0.43829358 0.5994338 1.4032207 -1.8636814 -0.20718926 -1.8361061 -0.7234268 1.7240111 -0.56309885 1.4799497 1.8150469 -0.9190147 -0.08030712 -1.2102835 -1.1201873 -2.184555 -0.90809304 0.21393898 -0.99637574 0.042126775 -2.614432 -1.5581037 -2.3729703 -2.0712564 -0.02231425 1.6792436 0.872873 1.107569 -0.76914525 -1.7571924 -1.2854277 -3.186427 0.043531742 1.4460146 1.1936401 0.49309972 -0.044669077 2.3901565 0.5883601 2.2463796 -1.2184509 -2.5919368 0.026578952 -0.27542362 -1.982183 1.1074352 0.45839137 0.6009474 -1.3011341 1.2632545 2.6336467 -0.31443676 2.2626622 1.9488431 1.1830765 -0.6748822 1.242929 -0.9986454 -0.9522058 0.04501669 0.8444348 -0.8129818 0.42829585 0.7515748 -0.19919583 0.38658962 0.51191825 -0.7032949 1.5495412 -0.6416635 0.69344246 1.4973187 -1.4758627 -0.842686 -1.6984146 -0.46425 -1.3095905 -0.031068273 -0.25345954 1.239002 -0.97388655 -2.3016365 -0.4266621 0.567812 0.34957957 -0.6083673 0.7481913 2.378095 0.12267107 1.0845063 -0.24512707 1.8234159 -0.29110718 0.29671505 -1.8486706 0.091738686 0.52691257 0.16890916 -0.18672302 -0.6635263 0.6766913 0.3163727 -1.1658835 -1.4232404 -1.4593563 -0.006622445 0.47357982 -1.699064 1.0295829 0.7816731 -1.1876017 -0.6697801 -1.4783448 0.8120811 1.4493154 0.17617302 1.0266047 -0.9818988 1.0286072 0.63422585 2.8278942 -0.7129644 -1.8830085 -1.0061891 -0.18306948 -2.2220612 1.6611316 1.663484 0.598584 0.47258538 1.72975 -0.45026648 -0.71617633 0.36500382 0.67824346 0.6142987 0.9923516 -0.33843917 3.9918218 0.20990115 -0.48967665 0.03726606 0.8077707 2.558259 2.0438263 -1.9922302 0.59775424 2.0174935 -0.99871963 0.9561237 0.5069698 1.2071687 -2.688266 -1.2110596 0.33182976 0.37345925 2.60595 1.270658 2.272949 0.14432046 -3.1719918 0.94209075 -0.6414441 -1.7476892 1.201097 -2.526351 0.9731655 1.0979369 -2.3879056 2.2240095 0.9521187 1.2932147 0.08890399 -0.20245254 0.51276577 -0.8703043 2.1890938 1.1533923 -0.27299875 -2.8617299 2.0140712 0.41288322 -0.7789539 0.53418887 0.85245407 -0.3795867 -1.1621898 0.8161915 0.86901116 1.9485486 2.2420635 3.5804563 -0.90289354 0.22165504 -3.014689 0.6823238 0.11936244 1.6010517 0.93072385 -0.15331793 -2.9399369 -0.12908375 1.1428758 2.1896062 -0.7135185 -0.8158262 0.63028723 1.0232594 0.64403105 1.6319114 -1.1137493 -0.0789605 -0.07671284 -1.4100025 0.5321544 -1.068767 -2.053043 -1.2952554 1.453885 0.17873138 0.2249417 1.171494 -1.1767678 1.6219063 -2.4364197 -0.69736123 0.024314523 0.36328444 -2.0184748 0.38287973 -0.79559875 0.5751362 -1.4334517 -0.6306609 1.3822875 0.024577321 2.6495652 -0.58137685 0.24497715 1.2965776 1.6594276 0.63447005 -0.376879 -0.8099757 1.2163217 -1.4555937 -0.7100964 1.4040997 -1.4937035 0.9530963 2.1009495 0.32838556 -0.42262012 0.74331737 0.31349826 -0.36440524 1.4825072 -2.5200734 0.39579156 -1.0871534 1.5614331 -1.0709435 0.74335694 -0.6638566 0.5924442 0.76405925 -0.028804004 -0.27405936 2.1949227 -0.33652556 -1.3976595 1.2619367 2.5359797 1.4581182 1.6027927 -0.037772432 1.1399021 -0.6340349 -1.5934465 -0.39534944 -0.611248 -0.38338608 -1.4139713 -1.4368358 2.4493296 -0.51871306 0.0039809197 -0.3104063 1.3946955 0.08418125 3.598468 0.6472245 1.247903 -1.0515463 0.0023029149 -2.2262945 -0.39962447 -0.19307071 2.2043102 0.7723198	Beta-alanine zwitterion is zwitterionic form of beta-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a beta-alanine.
159326	1.0590491 9.430632 -5.4409213 -4.4015713 0.60921717 -2.6782608 -8.638615 3.3999844 -5.388195 2.485515 6.29426 -7.119703 2.5434065 11.5963955 3.359469 -2.4944108 3.3383346 1.9248748 -8.355143 5.4019637 -5.0555816 -1.0293992 -0.53664756 -6.933017 -2.2425566 0.9001739 -1.5460831 7.8186364 -2.189216 -3.3115954 1.326525 3.3082714 5.1875095 6.192725 0.60072666 5.638292 2.1658635 0.42789984 -0.267223 -2.2956536 -1.4253329 3.6434786 1.7908614 -5.408646 -0.88520443 -4.151387 10.250136 -7.1342793 0.16549395 2.5026813 6.514374 -0.3283918 5.3366733 4.992002 -1.1448964 0.82114935 -1.9334059 -4.5175695 -7.18475 -0.084219605 0.29504865 -1.270747 -0.77345467 3.5535336 -3.053059 1.037583 -1.8711749 3.0928555 -2.7032223 2.3404856 1.6515429 4.551721 -5.2960343 -3.5472941 -2.5407498 -1.1693769 -6.9182153 8.258459 12.279995 8.532401 2.3663752 -4.808607 3.084091 2.6012893 -1.4702142 -0.9118406 1.8012692 -3.1191647 12.4613 -5.069355 -6.187931 -8.210302 -1.8866372 1.9917359 -0.022571534 5.26596 0.5990254 -0.7235768 -4.9213514 2.5199132 -1.074801 -12.076307 -8.987668 -3.6751919 6.7193117 0.7056088 -0.82672083 -5.8060665 1.1216199 3.9801393 -4.1729765 -3.2364254 -6.0468683 -3.9204366 7.938222 -6.7459445 4.8285813 1.0701766 0.7583861 8.235533 4.345484 -3.1061077 -7.463057 -2.4653826 12.723938 -9.899138 12.132027 4.0560427 -0.5428417 4.9370904 6.2069435 1.0120854 -12.511972 3.4838781 11.140565 2.7559927 -0.40796852 -5.8874116 2.3615882 9.073172 -4.1812286 -2.9561718 -1.9851792 6.643266 8.709509 -7.900372 -3.7095304 4.68347 -10.02865 2.8617368 7.860203 -4.2426414 -15.0742 2.3225193 -1.5016521 -3.9772584 5.8439784 0.8823389 0.44546327 -11.79661 0.050163507 -1.8537563 -11.796678 -1.8447064 5.5488706 -4.7697854 10.314175 5.2864914 0.08592194 -5.0107803 -2.613758 -4.486553 9.838582 -3.181003 4.6614647 -4.7177095 2.6236987 2.6205602 -4.0910945 2.7298882 7.690755 0.66059786 -3.825024 -2.939432 6.952275 -1.0675998 -6.7417674 4.20153 -1.7743977 -0.42030048 11.036364 -2.136515 0.420505 -4.1663594 -7.1691294 -4.371739 0.52224195 -3.8914056 -0.84152746 -1.680522 4.9309573 -10.954427 3.9333704 4.605603 0.31315866 4.312077 -1.6517951 -3.151351 7.416782 4.6199603 -1.0264277 10.668551 4.351973 5.587673 8.627758 3.9330637 -0.35643938 3.1644914 -3.4997344 -2.6747732 6.428242 -13.800078 -8.837765 -5.2335315 -8.752149 -1.8783593 10.840633 -7.4109683 2.025071 -4.368845 -1.4414208 10.015306 4.128113 -6.065247 -1.2827282 2.0082307 -2.6276793 2.4201922 4.339874 -0.27070966 2.0521967 -9.583414 -5.718251 0.27299213 -2.5401495 -3.2096028 6.773593 1.7005159 -5.0626397 3.9363623 1.3473016 7.7989955 7.9443164 -0.7782864 -7.0649233 1.2775873 5.7247415 -5.8549876 2.6433544 -9.879355 -4.094464 -2.056704 -8.661488 6.3818893 -10.112457 -0.9127048 -3.559081 2.6137986 1.3086072 8.037068 1.9965773 0.1120125 2.447301 8.164351 12.089871 -10.095858 4.523617 5.7578697 -0.24891472 -0.9270975 -9.189902 -9.629242 -6.049786 8.656908 4.1134586 -5.174083 3.8567386 -1.0832525 5.449313 -3.1917145 1.2368883 -0.005155891 7.8360634 -4.030606 1.6954052 -7.2503 0.7360285 3.3128576 -1.5383923 3.3660805	Abafungin is a member of the class of guanidines that is tetrahydropyrimidin-2(1H)-imine in which the hydrogen of the imino group is replaced by a thiazol-2-yl group which in turn is substituted by a 2-(2,4-dimethylphenoxy)phenyl group at position 4. It has been used for the topical treatment of fungal nail infections. It has a role as an antifungal drug. It is a member of 1,3-thiazoles, an aromatic ether and a member of guanidines.
46906062	-5.471735 21.301659 1.7269305 -38.801117 -3.9443944 -40.241512 -7.658772 14.814463 -20.932943 6.683524 21.815496 -30.520685 2.2375302 -11.234402 -6.1825185 -20.90558 3.171259 -6.6616383 -33.178467 20.827938 -38.53434 -23.426685 -7.699174 -35.628433 -16.460684 8.248597 25.172806 20.969091 -15.769772 -31.661097 -2.6224887 -17.456314 3.1416183 34.18982 9.26025 26.164194 4.3070755 21.450813 -0.22297105 41.399826 -14.688285 0.25285977 -7.2314034 -8.121217 -44.825363 -6.610946 7.665421 8.17341 -12.175319 29.326582 30.75067 16.932932 7.5347824 22.553324 21.907537 -2.4665217 20.47734 2.702212 -5.0417967 -10.48074 3.4189706 -18.069489 28.808054 17.182247 -22.998825 19.060266 24.802538 10.699082 5.0930862 5.001784 0.97017753 28.628185 -32.703373 2.9139915 -18.82788 -4.538783 -22.678812 -2.5674472 11.299126 27.726223 -28.73039 -23.831457 -14.231986 24.57943 23.830317 -19.950037 0.681721 19.575142 31.301231 1.4518884 -8.373772 -5.0462413 -2.8913107 23.664648 -1.4234565 8.326831 7.977756 -4.0680346 -23.535563 10.515879 10.146513 5.852107 -19.021793 -21.273232 -1.7205966 -10.6802845 -18.289223 -0.7103832 -2.636928 32.000175 -29.818645 -22.31264 -29.755796 4.997602 6.5737705 -12.992779 7.113934 26.903234 6.5575624 27.642479 16.980328 -6.837454 -21.064283 -6.606684 23.014185 -35.48795 46.521873 48.047268 -4.017603 15.507528 46.69396 2.1817393 -36.302994 32.231853 28.86789 -6.4536552 -14.536982 -9.890668 53.463673 0.6181372 -8.200511 -13.839627 8.874274 32.592102 42.83729 -54.840843 -8.511001 20.721222 -30.656733 0.90945005 12.91965 -12.009419 -27.296047 18.036419 -4.4349027 -6.1857963 31.162176 18.079834 33.953682 -21.10651 -42.342102 -0.13902226 -16.72454 -28.21673 11.360199 -29.164677 52.776134 16.803875 -27.141611 0.27516007 -11.805096 22.854994 16.434027 8.738988 1.862098 -21.626762 54.011967 43.382263 -48.15536 -50.56651 35.185688 -7.4664164 -23.066055 20.906124 29.649876 15.389726 -20.955767 11.454874 16.481455 28.753607 39.675793 27.762222 8.851783 -25.181225 -11.959295 -0.65772605 22.535069 15.330301 5.9896464 -4.761468 -20.087664 -18.48798 9.796415 27.22164 -9.057731 -10.309038 22.606771 14.398902 24.939056 21.847713 6.1856337 7.471958 6.9160957 -6.3406706 19.81524 17.375366 -37.680763 0.04020959 14.517438 1.2523725 6.905973 10.962326 -28.525436 9.368601 -42.713257 6.401423 -3.7362847 16.684185 -26.85772 18.930988 4.4034266 18.083878 -33.20153 -18.483269 12.951661 14.271467 17.368593 1.1408794 -6.5481725 4.293142 16.216965 5.785929 -4.725436 -2.4308052 10.701125 -19.249224 2.7200756 -2.9923697 -28.003984 11.907594 36.38016 19.932602 2.4616768 14.602301 -21.847752 0.8219781 36.720005 -12.099771 9.978955 -10.628444 6.680216 -26.95845 -12.288168 2.9767134 -1.0669355 4.0369406 11.525414 16.24547 28.836237 -16.827507 -5.1085024 -1.3309048 17.549688 25.296017 39.740623 -11.704027 -5.5717487 7.466039 -11.899398 -5.2051086 -31.939539 5.258277 -4.5733747 18.468452 31.358383 0.8394056 3.333264 1.5133324 17.82292 -8.3520975 48.283623 -4.7470546 28.551985 -19.866934 -7.1140165 -36.837826 4.9618964 4.490103 23.646725 17.695612	Ac-Asp-N(6)-[3-(trifluoromethyl)benzoyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 3-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
5281658	-2.1661549 1.7507162 -1.9031721 -2.3747687 0.66830385 -7.493806 -4.390631 3.4680748 0.87976074 0.9334923 6.8727107 -8.068692 -0.15084815 10.553607 7.3422704 -0.46443427 6.4191284 0.05234772 -11.479425 3.9987442 -3.655355 -6.6610656 0.65165085 -5.1457963 3.437674 -1.1591398 -0.36936677 6.899972 -2.7937455 -1.923087 -0.9689484 -1.1646136 4.413561 2.9285727 1.1322811 3.0494938 0.7117283 1.7808043 1.7199543 -1.569761 -0.82062876 0.38338643 -1.2942753 -7.064552 2.6704633 -0.77953756 7.5596504 -2.9594293 2.0231864 7.96492 5.2883124 0.25530443 2.078397 4.0795035 -2.2898965 2.482772 -6.8131447 -4.603452 -2.707024 -1.3908193 -2.7786856 -2.8039024 -1.2258116 0.4032306 -1.2686269 -1.0596454 1.1388777 3.247955 -1.6689599 4.956585 3.680344 -2.5666761 -0.3163519 1.090893 -2.743084 -5.494163 -6.395217 9.942354 7.8773046 6.632635 1.2670051 -4.645565 -0.3529448 0.1286492 0.812018 -0.85077095 -0.64526093 -2.2226074 8.495943 -3.9656155 -0.38778105 -6.2001214 -1.2386142 -0.03633684 2.0242634 0.82393074 1.4696758 0.5034458 -5.316466 0.5372045 -0.52125114 -7.4850006 -7.7566257 -1.1693693 5.854694 1.4673367 -0.2610367 -3.2520795 2.3844173 -3.4381957 -5.219254 -0.47880402 -1.2063712 0.2553718 7.172573 -4.3916545 0.66229904 -2.6515827 2.7120817 8.058991 4.122184 0.99315864 -5.5989137 -3.5322402 6.88293 -5.013142 4.185366 4.9457297 -5.461089 2.0623488 2.1595774 1.8243579 -6.799021 0.31642634 9.877244 5.414972 -1.9563867 -4.3006806 3.3774679 7.9976835 -2.8325336 -3.3491306 -1.5631281 6.330098 9.432001 -4.6332607 -0.70628446 0.60702527 -5.9059043 -0.56098425 7.9550853 -2.6137261 -13.477601 2.7302928 -4.7053676 2.555746 5.7935424 1.5983528 -1.0446806 -7.2572575 -2.2901752 0.68689406 -0.8877737 -3.971746 9.21823 -3.3038507 10.915184 3.9699612 -2.0216565 -5.0978885 -0.44758493 2.8671062 5.9728827 -2.7083795 0.8227636 0.16853341 3.7297914 0.14088917 -3.5704298 4.11678 4.074963 -2.9217908 -9.225573 -3.1737883 3.4157903 -2.6157284 -4.999593 3.0297277 -0.3961497 1.9007056 5.326802 -0.543626 0.20150942 1.2131858 -7.446795 -0.47159004 3.5823982 -2.2344725 -2.5964618 -2.3743582 1.4317338 -8.281462 1.9428 3.380331 -1.4172277 -1.2627246 -0.79339206 -2.5001633 4.321587 1.8495455 -2.3672068 5.347725 -0.5375978 -0.38836733 3.2630582 1.0670052 -0.893947 4.2065434 -2.2647924 -4.282049 0.9426743 -7.077013 -4.45835 -2.2411373 -4.6947217 -1.8948735 6.976621 -2.6621466 2.0807602 -5.366342 4.4663925 8.034274 2.137561 -1.0902328 -4.7430196 -0.6611069 -2.0199509 1.4991188 -0.40825737 -3.4373767 1.0076966 -5.9279594 -5.1211224 -0.09937298 2.9170089 -1.5584038 2.8434727 -0.32159752 -2.1021233 1.8428379 1.483164 5.401109 2.3883958 0.79350096 -3.5228617 -1.2046694 2.4656832 -5.9883046 1.634327 -6.181256 0.2842374 -5.74211 -4.3490057 4.544611 -7.02469 0.23695976 -0.21043828 0.5170578 1.3381846 5.292059 5.054026 -2.6982067 -0.9368763 10.663688 8.137974 -1.0917304 4.5528326 4.8791747 1.9222082 -1.6240984 -8.245518 -5.95587 -4.5329547 5.2949038 5.1131215 -5.566201 2.382895 0.18393646 7.613413 2.5027428 0.44184566 0.50364584 6.407246 -1.052718 1.6470075 -4.0438366 3.1994174 -2.6869824 3.0707624 2.544925	Norswertianin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2, 6 and 8. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
122706562	1.89696 13.621058 -2.8613808 -2.9649007 -3.5004764 -9.106219 -6.88407 7.3786535 2.021178 1.4002533 9.846354 -12.507816 -0.3128884 15.582518 2.174319 -2.7316277 2.01362 0.9002739 -17.603313 6.5227866 -9.614488 -8.353008 -4.8455563 -6.4927216 -5.9257107 2.1770096 0.22557664 7.966805 -4.3609157 -10.783636 -0.4981226 -4.063935 2.762879 9.199368 6.8840976 9.009636 0.9126703 5.6931906 -4.795171 0.0058391336 -2.3167384 0.49204972 0.21883678 -9.155155 -4.2216287 3.07141 7.433133 -0.077700965 0.021323815 2.4968817 10.612263 -3.3346202 4.079439 5.893201 2.9321494 -3.8675296 1.5725565 -5.2058306 -7.164568 -2.789863 -1.6531713 -2.724458 2.9802027 4.992806 -3.1075692 0.4522224 2.0161405 5.4401674 -1.4492011 0.27234727 3.8424845 4.865843 -5.489249 -3.2641902 -4.0755177 -1.350437 -7.0328026 6.8497343 9.565373 8.7876625 -0.3599098 -8.120913 4.391614 3.7986374 -1.7239474 -2.9835784 7.532034 4.458301 10.238678 -5.689229 -4.3359895 -3.4647572 1.8933952 -0.6254472 -1.0267464 9.305104 3.750681 0.7092604 -3.04765 2.3388426 1.0338002 -4.250357 -9.697835 -3.1384323 3.6343675 -5.0900197 0.8889565 -0.68637615 0.5266051 5.2669415 -5.1020722 -6.286289 -5.466014 -3.3130162 10.486021 -1.4410667 0.5015242 -1.2486641 4.424353 8.013079 6.839784 0.5573438 -15.740932 -2.6567888 6.368545 -8.507211 12.382353 8.1392 0.27864417 7.299812 8.078284 1.3465792 -12.065482 3.3153195 14.96281 0.9405473 4.971789 -0.06872678 12.229929 9.729784 -1.9926529 -4.0156865 -1.8948278 6.9760294 13.832558 -7.7874985 -1.6759682 9.903242 -5.757533 1.0190928 6.911071 1.1946766 -21.375204 -1.4603269 -0.4073893 -0.32935864 9.974508 6.7062297 3.6870735 -7.8074775 -3.154705 1.7443943 -12.167736 -5.1965547 6.121295 -7.1922274 12.288152 3.7864583 -4.4696984 1.365905 0.008137286 3.040658 8.118658 -6.1418724 0.43151817 -2.6430473 10.438985 7.459138 2.1834667 0.3172608 0.8435397 -0.56913656 -5.8170643 -1.4516393 5.1296444 -4.9856815 -3.2017636 5.480892 2.798819 0.66381174 8.666991 7.142749 -0.40103197 -3.6196537 -4.698968 0.8920422 1.3650725 -3.266051 -4.4378805 -2.8151646 -0.29833502 -5.7590065 5.149413 4.5135956 4.0325365 4.8242726 -0.8089488 -5.02687 7.598299 4.195643 4.7020698 6.1021276 2.4910495 6.546203 2.739464 1.9370172 -0.18721771 6.899337 2.6915402 -2.7324436 -0.3137785 -11.445928 -5.6638327 -0.73686624 -11.317273 -5.2967024 4.278757 -5.819416 -1.5129493 -4.6063437 1.3449135 10.639868 0.50947237 -1.8321506 0.8917435 -5.0553613 3.8748353 0.93669677 1.1931319 -2.324695 4.0123034 -9.049922 -4.790005 -2.9591818 6.1495423 -1.3354594 3.0289643 1.6784135 -1.4261556 3.6354527 7.862902 5.673181 5.4067707 3.677034 -2.797121 -0.23692985 2.6866949 -6.0486784 -1.7099987 -4.18206 3.8255851 -4.4073977 -5.7616496 3.399308 -6.0240636 1.9228507 0.67080235 -1.9407606 2.756911 -1.1801423 3.8106017 0.89605844 -2.316087 1.8612702 12.230804 2.2669117 4.01234 -2.2996 1.099816 -1.346421 -3.0782588 -5.855578 -4.978073 5.0595593 10.5230875 -5.127879 -2.4675896 1.3849722 7.7744317 0.915881 2.2097511 0.048625655 12.2518015 -11.097552 0.9644146 -6.720924 -4.015574 3.0452476 2.57982 4.2319956	FMNH(.)(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of FMNH(.). Major microspecies at pH 7.3 It is a conjugate base of a FMNH(.).
2776	-2.5515797 4.8138766 -2.8382583 -4.4017487 1.6060305 -5.925201 -8.54637 5.041798 -3.927263 4.1361446 5.2835083 -5.8846483 2.683352 6.03888 5.2687516 -2.7273993 3.4205291 0.88124955 -12.2304735 4.2909493 -6.5298724 -0.8106893 -2.3974724 -7.6090126 -0.8108809 0.052178062 -1.3749588 7.701337 -2.123391 -7.3722754 -0.41789111 -0.29248083 3.3646073 5.028959 1.9717754 3.7091596 1.7499586 5.1003847 3.3555014 -2.010452 -2.9272826 1.3690268 -0.7776756 -4.930294 -2.8803139 -3.4253416 8.188787 -3.6453912 -1.8680291 4.802217 7.748356 -0.06928417 5.050133 6.0592923 -1.0132296 -2.4748533 -1.2665223 -3.353032 -4.9966493 -2.263949 -0.8853632 1.0797658 -0.00840392 1.0322382 -2.3906064 2.6321883 0.65987027 -1.0823094 -1.9681164 4.267889 1.2226564 2.8001475 -4.5723267 0.9176298 -5.40716 1.8274865 -4.8010597 3.9364145 7.8668323 7.812495 1.1372685 -3.4965246 0.3060823 4.830606 -2.5761058 -1.3537326 1.6330214 -2.3624039 8.045329 -3.2442327 -2.4785843 -8.495966 -1.7082098 1.0837659 2.2426858 2.3530273 1.6433315 -2.810886 -6.3044004 1.8035965 -1.8096478 -2.5851789 -5.3189583 -2.1939986 2.194798 -0.1254901 1.1731645 -4.738643 0.68597114 5.641673 -6.692731 -3.0086112 -5.5482063 -3.9911175 6.3202324 -3.6594286 3.5161417 3.9638953 3.6887789 8.196354 3.9625545 -5.014456 -6.3118424 -1.5749985 11.266443 -5.9117513 9.677332 6.4429235 -0.9274538 3.3498797 6.418517 -1.5662452 -9.062531 2.8551776 7.9754195 2.650839 -3.8033419 -7.9873934 4.1545086 6.841171 -1.4583619 -2.1828406 2.7008018 5.476674 9.03055 -7.161867 -4.6192083 4.2248764 -9.913834 0.4875053 8.622577 -5.8311667 -12.073373 2.0875864 -0.3300172 -3.013711 2.9722931 1.0905445 1.1498652 -6.4669123 -0.072422214 -1.4629651 -6.2842693 -2.304755 5.4023037 -5.9125447 9.215688 4.330553 -1.9638679 -3.3130276 -1.8771851 -3.267034 8.068334 -5.0050087 7.1249504 -5.035197 3.5585 -2.0645952 -5.93051 0.3800482 7.9201784 -0.41528535 -1.0735165 -0.96165836 6.301561 1.3094882 -8.323047 3.6606765 -2.5835452 0.22946103 12.616556 -3.3467247 -2.7747529 -3.5949535 -5.5378203 -3.0678704 0.931459 -0.67490256 1.5007128 -3.4773145 3.7331116 -9.680198 4.1303105 2.103377 -0.6914593 2.120525 -0.7583488 -3.0046444 7.271567 3.027898 -3.6393676 11.767087 3.8376875 5.363829 8.276145 4.1099663 -2.8410347 5.9887486 -0.52228284 -1.0962771 5.0324745 -11.130704 -8.362978 -3.306149 -7.5465045 2.7158718 8.34312 -5.947921 2.3031838 -3.2598355 -1.0717543 10.34493 1.3600333 -4.226539 -1.9458447 1.9831183 -1.013796 1.1664747 2.3815734 -1.1759405 4.154529 -7.760142 -3.1353822 -0.60220474 -0.8223458 -1.2176336 5.7268977 -1.2389416 -5.429377 2.4962435 3.0046477 5.8863115 10.086109 0.08095339 -6.0401006 0.98694074 5.2086134 -6.7882423 1.945165 -8.48255 -2.4824517 -2.022268 -5.151935 4.2068815 -8.077212 -0.14755869 -2.0628269 2.8667724 1.877114 2.5582683 2.456774 -1.4394209 3.3305595 11.50173 14.041884 -7.58542 3.605238 7.364126 1.3917044 -0.84885836 -8.381321 -8.814474 -5.002089 5.726124 4.2226925 -3.0626817 2.8385 -3.5833724 3.898438 -3.4371243 4.0005255 1.957312 7.6555896 -4.678864 2.7785213 -5.046842 1.7757475 3.5000465 1.1605412 2.6472085	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide is a member of the class of quinazolines that is 4,6-diaminoquinazoine in which the one of the hydrogens attached to the amino group at position 4 has been replaced by a m-bromophenyl group while one of the hydrogens attached to the amino group at position 6 has been replaced by a but-2-ynoyl group. It has a role as an epidermal growth factor receptor antagonist, an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a ynamide, a member of bromobenzenes and a secondary carboxamide.
10865866	4.8671665 11.591147 2.707714 -2.5383399 -6.835227 -25.52752 -4.168292 -4.763483 18.858433 14.790408 9.1227865 -11.723567 -17.10093 24.540756 11.49494 0.16220918 25.466496 -11.788287 -39.159687 17.481956 -10.746348 -33.011055 -21.697138 -0.6754286 -21.366096 6.783031 -1.6803639 24.169285 3.8213744 -13.962117 7.944876 0.32644337 0.4318006 16.662558 35.459145 -5.0198793 -7.4976344 18.145935 -5.9608173 -3.4937449 -22.69461 10.639907 15.600718 -5.756807 -3.3520718 -4.9103723 -0.18937568 5.3811126 -4.105271 28.974335 15.635296 -13.314802 17.457842 -1.2079926 19.70855 15.919738 -7.901501 23.07745 -7.548808 -0.9902191 15.084822 -17.712795 -4.5148926 26.0627 -11.147184 -7.585372 8.7448015 12.454541 2.5871983 -16.826609 -10.828344 5.323246 -22.54507 4.134482 8.491852 -12.084936 -19.155386 27.493841 3.9350839 10.128958 -15.376648 -7.4133306 -5.3208737 14.295309 8.298374 -11.274055 14.793189 -6.6412754 21.843817 -8.547696 5.0772986 -3.4729574 -7.119988 3.1791232 -6.0160894 1.7429836 7.4111023 8.842007 -5.3615885 -10.337672 14.662306 -15.829437 -21.664469 2.2063918 22.735704 14.287792 -7.594763 -12.843624 -5.309489 16.652603 -17.738197 14.192097 11.111616 -4.1026783 29.899378 -19.096167 -4.5741367 3.3953452 20.945078 17.338411 13.084144 9.337737 -16.58211 -6.3803325 19.575573 -39.29703 30.26594 11.394867 -21.082354 18.598175 -1.5658652 6.1092744 -26.08554 21.5909 37.486687 12.3531475 11.357589 -0.5737226 25.893068 25.698126 -14.81842 -0.26671755 4.914 6.9177356 22.56142 -13.358967 -18.341059 23.6948 -20.084942 -0.002211772 2.3378847 3.6778057 -16.509571 8.062379 5.3598847 5.2608533 25.50864 15.312858 29.926708 -11.996935 -25.260601 3.4869347 -13.468815 -2.7704606 -8.386242 -0.57076275 45.407646 13.049433 -21.69456 -6.905104 12.911141 22.810337 7.4144483 -0.6991988 -8.713808 -3.8004627 7.7304387 19.012854 -6.1661806 2.3252258 -20.55782 8.083681 -21.669504 -1.2869813 6.9968314 -5.3714685 -3.967656 -6.223396 6.5440793 -0.06561526 16.307108 10.535217 6.1363077 0.80861706 10.167555 7.193529 11.289867 -0.9923499 5.447403 7.6348176 6.833323 4.7500215 11.405028 26.895256 11.555224 4.448031 4.7208962 0.63675654 2.3808656 15.733208 2.9973145 -5.2664285 -17.235016 -15.497542 -3.4480991 11.788219 1.3445355 -2.1424062 3.8369443 -4.3420935 4.81405 -11.7750635 -4.734342 8.3994465 -2.8294182 -22.545103 -15.709197 5.2268233 9.099366 12.054326 1.1263118 5.094429 9.290387 -1.2621113 -1.9399277 5.5403247 16.041388 -0.052718937 -21.245857 -20.430338 -10.813644 -1.6441591 -10.460557 3.372521 1.8768668 -0.5129931 0.2464175 -0.5833379 -8.6469755 -14.146764 5.4476433 4.054321 -11.565661 11.390696 9.407033 21.691357 6.1683025 -21.640974 -4.12932 6.564397 -22.153994 -2.053465 -4.759643 -1.0345466 -3.1191385 -11.5578985 10.105307 2.7093852 17.50688 -3.9052904 2.7781308 -3.8873124 -4.6685157 10.154786 26.500566 13.267175 -4.1084285 -3.9946992 1.8494729 1.7801266 -11.636377 -10.0212145 1.212977 4.8622212 7.402728 -17.182295 -23.410706 -7.00795 24.62919 9.509957 8.280078 -11.347397 37.059017 2.9755082 -2.5996375 -32.606724 -0.22720982 -11.211343 9.730935 11.824684	Rotundifolioside I is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy residue at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a trisaccharide derivative and a triterpenoid saponin. It derives from a hydride of an ursane.
11966216	5.8120856 21.584162 4.0335283 -6.73379 7.617823 -25.579525 -2.7843235 15.570259 4.716931 13.260376 14.971449 -15.918608 -1.8239363 8.5548115 5.5091734 -8.104565 7.116079 -1.0267226 -34.69597 15.001046 -20.96441 -19.039171 -18.315624 -17.515293 -16.559874 6.901352 4.624608 18.354158 -7.819431 -14.9783325 0.37730503 -0.8082486 2.5622718 16.955658 19.841064 8.766127 3.4525468 20.15148 -0.3766147 4.0846443 -13.281183 0.78073287 -5.4051013 -8.050017 -20.742508 -0.08085963 7.0321555 1.0190327 -1.6768076 12.068273 20.597105 0.5564594 12.414507 11.355949 18.650934 -5.6906147 3.9556804 -0.326977 -8.335728 -14.068286 4.5901065 -14.56793 13.399444 18.61255 -4.5022597 -0.80294937 6.3191724 1.0491233 5.266512 4.5422096 0.62467927 7.9674196 -22.031183 10.347253 -1.2154092 3.3898396 -17.840708 10.4517565 5.8362746 6.963195 -9.9432955 -9.561677 -0.52406436 10.1949835 2.649158 -4.1471167 13.605505 7.0527024 18.429735 -10.466162 -4.338684 -1.3565596 7.248587 3.7631073 -5.586152 0.30191258 14.025909 -2.8148077 6.56251 3.4600961 11.166449 9.575972 -12.87076 -2.958293 -1.3237773 -2.0080278 0.6171943 1.3990989 6.654421 23.157932 -18.818897 -4.5900116 -13.386575 -2.8761134 14.0078945 -3.4050636 -3.2022593 3.4927523 13.991063 14.12324 18.044926 -0.24617746 -26.538973 -0.8993878 10.945808 -22.105444 29.722136 16.883856 -5.0004725 20.97273 15.007873 0.912755 -19.208187 20.464302 27.942402 -0.7957601 7.3436956 1.0114133 29.499853 16.000278 -3.0875223 -5.919396 3.9443915 17.482508 29.16042 -24.661009 -7.0516753 26.908493 -24.605322 5.0708723 16.518614 0.21060947 -25.351536 5.1876 -8.216033 6.227598 21.540981 22.434765 25.714893 -12.252978 -15.565166 1.1370022 -22.960348 -10.949121 9.456387 -11.345255 32.33649 12.059781 -16.26052 -1.2683952 7.1282053 14.12365 12.760288 -6.243935 0.77956784 -5.9354095 26.788069 10.956296 -4.1200604 -6.934756 1.7570865 -2.8498514 -8.1050625 -1.3060216 16.912369 2.4919145 -2.5595703 -4.0351486 4.3588347 -0.23006281 16.150225 13.906893 2.9186163 -4.812948 -4.655264 8.106416 3.2570226 -2.6666307 -2.2750566 -2.047056 -8.394763 -10.755182 12.793015 16.568096 3.585854 2.5547009 2.3304412 -3.842648 12.375073 14.050883 4.8243556 4.53866 0.9163946 2.7933087 0.55341566 12.54235 -7.06455 7.967399 13.682304 -2.686183 -4.385907 -7.5825953 -7.8973927 9.553401 -19.597273 -9.974525 -7.252619 2.87042 0.4679607 -0.8374423 0.111430794 12.998465 -7.6026115 -6.440649 0.3102945 1.7172852 19.405724 -3.6967273 -4.8198366 -5.654023 5.9791284 0.29724964 -0.41152683 -5.674802 14.107308 -1.8486791 0.8629533 -9.514112 -4.946769 -0.7790321 15.638921 8.692484 4.9184046 1.8454559 -2.8970497 7.5136423 5.925558 -21.20193 -6.165816 -2.4174838 -2.6242068 -10.418356 -4.5407863 -3.5146859 7.627553 -3.076387 9.1427355 1.6549364 10.539673 -7.1153965 0.18692204 4.9467382 12.070691 -2.3399134 23.38352 7.1485057 -4.356095 -14.146068 1.1177655 1.6657392 0.39460343 -6.2403903 -7.6780643 1.3104292 14.256041 -9.705548 0.23351471 -6.744909 9.954843 -5.5146546 15.236398 -4.123414 16.850382 -7.4160156 2.3516233 -20.637054 -2.2758665 8.459366 7.273882 8.543812	(S)-3-hydroxyoctanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyoctanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a (S)-3-hydroxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a (S)-3-hydroxyoctanoic acid and an octanoyl-CoA. It is a conjugate acid of a (S)-3-hydroxyoctanoyl-CoA(4-).
57339198	-1.0542159 1.4653639 -1.4581517 -3.3536456 -1.7565081 -3.9836504 -1.7624044 3.3748345 0.34978193 1.101462 3.2524934 -5.4921474 0.79342705 4.520516 2.1354854 -3.0424082 3.6360393 -0.0148011595 -7.626757 2.1313715 -1.9263093 -5.6797757 -1.3523217 -4.499229 0.34641182 -0.24355246 1.2843454 5.009305 -2.7760203 -3.8457196 -1.2142062 -1.934717 2.4712677 3.8801885 1.4426852 4.0587516 0.3469324 3.5709774 1.243701 1.7005129 -1.5568649 0.87705725 -0.12388598 -4.2195544 -1.860862 0.2954293 3.0842414 -0.9905524 0.08730409 4.661816 4.164373 0.43989724 2.0760498 4.6530595 0.3005045 1.0446616 -2.594195 -2.7991707 -0.66516614 -1.4475752 -0.3791919 -3.053057 0.33950934 2.7321467 -2.287695 1.0566106 2.3408864 1.8217871 1.2285932 2.1713872 3.1968324 0.14628282 -2.88564 0.024432272 -2.1049302 -3.3075197 -4.762777 4.5737276 4.249156 4.63474 -1.4678166 -4.0867543 0.0744241 1.7242619 1.8431058 -1.14845 -0.8685105 0.5028011 4.7508874 -1.9897052 -1.663916 -0.07089556 0.65458 1.239639 -0.12767535 0.56332195 2.1456378 -0.007967882 -2.0209575 -0.5740936 0.7684636 -3.8062615 -4.8544645 -2.2123961 -0.14359644 1.1242565 -0.5111757 -2.1887655 1.3185053 0.043615572 -2.5579674 -0.19599083 -3.2574308 -0.4190157 2.4303722 -2.1323133 1.5703758 0.7783315 1.3758336 5.88622 2.7216134 0.2630713 -2.727636 -2.315849 2.6994638 -4.703437 4.6319757 3.800418 -2.1229527 2.2780576 3.8152196 0.7689464 -5.522764 2.038491 7.1981864 2.3218062 -0.5791798 -0.04857081 7.456931 5.5264077 -2.223072 -1.4336672 -1.8133173 4.202003 6.0330796 -6.8981667 -1.8256944 2.0197983 -4.481847 -0.12901911 2.9640946 -1.0069667 -8.691053 1.4602125 -1.4206128 0.31888077 5.0835176 2.5883276 3.0312047 -4.1300325 -5.234294 1.5184361 -0.86509216 -3.9896326 4.5664353 -3.0361273 6.767202 4.031647 -3.6351714 -0.6407734 1.0964751 3.637288 3.791583 0.28868735 -1.1460067 -0.42831153 5.847849 2.948638 -2.6605165 -0.42648596 3.1527636 -2.4078114 -6.57018 -0.39112955 2.3667102 0.26174116 -4.3920107 2.728857 0.566765 1.5134401 4.6771936 2.9857008 1.0777919 -0.1478755 -2.83907 -0.36955196 2.9789958 0.39822936 0.16496052 -1.223947 -2.9992287 -3.2684822 0.48451924 3.9994915 -2.6296873 -1.1134534 1.2696044 -0.8948477 3.232649 1.9146948 -0.6518961 3.1028996 1.4220829 -1.6808505 3.1155446 0.05197744 -2.3033845 1.2186457 1.1954905 -0.85446304 -0.31459177 -0.26306424 -5.0151253 1.7243011 -5.0374727 0.321935 2.9309387 0.4990746 -0.21315938 -2.329046 2.718819 4.219013 -0.38486788 -2.650668 -1.198523 0.37285396 1.2719699 0.4410112 -1.3139824 -1.6159977 0.9368325 -2.0712292 -3.7507434 -0.17829841 1.8440554 -2.3929875 2.554168 0.75673896 -2.2956653 0.1053498 3.5409236 2.496841 0.42436874 0.57485574 -2.2826302 -1.0351152 3.7162688 -3.0443647 0.10470267 -4.536844 1.0236862 -5.3071976 -2.0221138 2.2184634 -3.3164892 1.7921395 0.63747895 0.17842591 1.7298323 0.6640146 0.71435034 -1.2097737 2.6024532 6.352512 3.773672 0.051523224 0.42479312 1.7830902 -0.12996337 -1.0843232 -6.426046 -0.70435613 -0.88226044 1.7179378 3.506477 -2.4474845 1.3183149 0.33975148 5.079986 0.89973927 3.5449767 -0.2757313 3.9302027 -1.5792818 0.7997076 -4.2164607 1.8850609 -1.3111302 2.8307247 3.1803029	Cspyrone B1 is an oxo monocarboxylic acid that is propionic acid carrying a 3-acetyl-4-hydroxy-2-oxo-2H-pyran-6-yl group at position 3; it is produced by the fungus Aspergillus oryzae It has a role as a fungal metabolite. It is an oxo monocarboxylic acid, a methyl ketone, an aromatic ketone and a member of 2-pyranones.
439398	-0.6803128 5.677661 -0.4116791 -1.2308995 2.7861578 -6.02969 -2.387959 3.3989885 -0.12761351 1.559467 3.1281855 -4.1166687 1.4467506 3.6698706 1.0326011 -0.8473582 -0.46450222 1.4342175 -8.482639 4.8359303 -5.063509 -2.7446153 -4.5650725 -2.482508 -3.4014957 1.9841142 -1.3263357 3.110564 -2.6746678 -2.7421322 -0.290294 0.07142599 1.6369543 1.6193727 3.1786885 1.2753419 1.4073678 3.2767832 0.34988022 -0.13941856 -2.5444388 -0.4634695 -2.021118 -2.0732722 -5.3576837 -0.1068985 2.467026 -0.26168653 -0.88784754 0.9713376 3.5462887 0.37622958 2.3575668 2.0178766 2.6756535 -2.466026 0.06930113 -1.3782256 -4.2421703 -3.7547824 -1.4773744 -3.3559968 4.6700373 5.0981436 -1.8850422 1.4707723 -0.043474123 -0.1654659 1.3615485 0.87087375 -0.71264637 3.9000196 -4.4692163 -0.14079824 -0.96526587 2.3355415 -3.9238763 1.5420468 1.1233515 4.3731647 0.10036567 -0.1477861 0.7729614 1.8029329 -1.2166755 0.072389334 6.469064 1.4210913 4.2100587 -1.1918603 -3.051885 -0.87652576 0.13559784 -1.2195494 -1.7910752 1.1094656 2.1001792 0.43228814 -0.77603865 -0.2505545 2.389609 2.778086 -3.2995317 -2.577744 0.023081034 -2.8672748 2.5524385 -0.99853635 0.89238423 3.2293224 -1.7629521 -4.219322 -2.3861146 -0.090532035 4.004168 -1.453236 2.1894844 0.7928289 3.7921724 2.9505553 3.2175262 -0.057046466 -8.320718 1.3943888 3.0911741 -3.9850192 5.8974977 5.053234 1.6915257 2.5725975 5.4010396 1.0693022 -4.414636 3.3263223 7.446589 0.36709973 2.0304618 -2.3380957 7.1398015 3.7654586 0.16933736 -0.30000696 1.2876441 4.1912208 6.9824176 -7.0810413 -0.008924395 5.028204 -7.0128164 2.1288767 5.0116186 1.546284 -8.170805 -0.8497596 -1.4903245 1.6607745 5.7475657 4.1422806 4.655079 -3.6588645 -1.849224 1.8202151 -5.48953 -2.9900017 2.5796356 -5.868307 6.893657 0.9083173 -1.7562822 -0.60517704 -0.7416904 1.9407821 4.2224483 -2.2402797 -0.14101635 -2.7591407 6.288898 1.750697 -0.2996137 -3.1996698 1.754079 -1.2471077 -1.9696041 -1.744014 6.9564533 -0.16011652 -0.36151466 0.38254535 0.9734599 0.5246561 7.661344 4.6850367 0.64063144 -2.9968734 -2.6433308 1.6532222 0.8405499 -0.67149353 -1.9898438 -3.1142159 -1.0865749 -4.955951 4.477411 1.3700372 1.0348934 2.7309747 0.6466818 1.0992389 4.3627596 4.8997493 1.8069037 2.4639626 0.6058998 1.6352767 1.2882736 2.2081637 -2.1264372 4.253512 3.4816253 -0.7525342 -1.434456 -4.1344657 -2.6003304 1.1126448 -5.4756684 -2.1408412 -1.3226488 -1.736811 -0.72627103 -0.8164636 -1.8648336 4.179353 -1.5055009 -1.4892169 0.4901659 0.5794972 3.4152117 -0.47864285 0.45012835 0.14097334 1.456495 -1.2043779 -1.3502524 -1.5258524 4.067925 -1.6701939 -0.46209025 -0.6868329 0.06647864 0.946857 2.546322 2.0039062 0.42320982 1.0225279 -2.2919476 2.2665648 2.0446322 -7.3545327 -0.4121812 0.046702422 -1.1602553 -1.720753 -0.75615615 0.57140434 1.2894266 -1.3693831 2.0786238 -0.25962776 2.0246542 -1.1904411 -1.0999396 2.0281806 1.9211073 -0.33479357 6.7604294 0.1366593 1.3143196 -3.1834488 -1.226551 -1.0192764 1.7069867 -4.252163 -3.990851 1.8176824 4.342535 -4.890588 1.6647311 -0.5175325 1.5594698 -2.8319921 4.3906107 -1.265811 1.916455 -2.9018722 -0.12655129 -1.9954213 -1.6479686 1.8893526 2.3021123 2.3750317	L-histidinol phosphate is the O-phospho derivative of L-histidinol. It has a role as an Escherichia coli metabolite. It derives from a L-histidinol. It is a conjugate acid of a L-histidinol phosphate(1-).
439554	-1.515462 2.5408278 1.0010343 0.05326292 -0.1257877 -8.001952 0.9576828 -1.247743 4.9475718 1.576835 -0.98737514 -2.213288 -4.4692035 4.2408824 1.8951429 0.43498445 2.7133718 -3.4879467 -10.142818 3.941507 -2.3895986 -6.917113 -3.8027654 -1.384713 -3.554509 1.3837931 0.22060478 2.0677063 1.2570852 -2.4906547 1.0368197 -0.31726307 1.1510012 3.4998212 7.280024 -0.012412446 -2.08629 3.2616277 0.48753533 0.13492838 -4.748022 1.1356704 -0.781006 0.20569603 -1.0765065 -0.16594407 -0.26507756 2.1463633 0.032938763 8.334365 2.3570552 -1.0102407 3.9558465 -0.90045106 6.024259 0.9212696 -2.001631 4.0777125 -1.0720763 -0.09368242 1.750225 -2.8198075 0.59407973 2.1000574 -2.3727725 -0.07333223 1.4612724 2.6839738 -1.1080606 -3.6946745 0.49653563 1.6664282 -4.174196 1.6801034 0.5925624 -2.8378265 -6.161635 4.2718205 -0.05631151 0.93678975 -3.7563264 -2.770688 -1.9305199 1.3040115 1.6051321 -0.789854 3.5991485 -0.05791737 2.4002407 -1.3149261 -0.81183535 -0.6007233 -0.36601478 0.8780284 -0.4406511 -1.0577358 3.1105132 1.7960689 0.6775421 -1.850289 3.534499 -1.1009731 -5.0336967 0.096546285 5.083332 1.7859919 -0.44895795 1.4030395 0.33132944 0.9806459 -3.3647509 2.3244002 2.1000853 -1.1453686 5.4375997 -4.3189654 -0.9202432 2.16724 3.9427667 2.6382613 3.2797344 0.9451227 -3.9381385 -1.8321549 1.6428823 -6.9613476 6.013994 2.8605764 -5.82224 3.0834956 -0.5295596 1.8293556 -4.7364244 5.6358156 8.448726 1.5316095 2.133271 -1.4425639 5.652563 5.468379 -2.8350983 0.114063 1.4639231 0.87859815 7.496313 -1.276046 -3.6457932 5.404853 -5.253067 0.500795 3.5224314 1.2543386 -3.984772 1.8038926 -0.2564524 1.4980152 7.1687107 2.5195088 6.821457 -2.7110705 -6.3505554 1.4513196 -2.5421815 -0.2781906 1.6509163 -0.66933125 10.668377 3.056228 -3.7600818 -0.55771476 3.48497 5.1357875 2.3714828 -0.00071802735 -1.1734322 0.7705821 3.5950153 4.342748 -0.93376625 0.2145162 -4.6386137 0.28286394 -4.3045654 -0.3006698 -0.12749203 -2.2597513 1.1806858 -2.9512856 0.9061247 -0.63218653 2.7139387 2.2314224 1.191337 2.4103556 0.89299065 2.4968991 0.7363818 0.64616 0.8865378 0.37906462 0.9043646 -0.08248884 2.131817 4.8182745 1.693685 0.14479911 -1.0200737 0.3809608 0.51892316 2.6560047 1.2939334 -0.42276698 -3.0022335 -1.0758717 -2.2876947 3.0366244 -0.096215814 0.8287254 1.249927 -2.8198032 -0.7355911 -1.3288727 0.16707098 3.7077703 -1.2535162 -4.190877 -3.5116086 0.44085383 2.135011 0.5982205 0.6635361 0.7801379 1.2612972 1.5918741 -1.8764155 -0.16627057 3.809621 -0.14642522 -4.7827406 -2.515362 -2.4447145 -1.0624125 -1.8162736 0.15051383 3.6011844 1.3020676 0.8730226 -2.370475 -0.7451888 -2.0332577 1.6266398 1.4226109 -3.1186812 3.4959917 3.1316955 3.6070335 0.24639718 -5.23265 -2.4892702 2.4352531 -3.7441125 -1.169625 0.37664065 0.26789555 0.1734979 -0.5822699 3.0252762 1.1437925 3.4829314 0.24341322 0.30880284 -0.5100335 -0.07636138 0.17369318 5.223719 5.2910743 -0.38559514 -2.2110145 2.2832072 2.46636 -0.25549868 -1.4451361 1.0797796 0.3135841 3.252984 -3.1893067 -2.719359 -2.2949762 4.814079 2.0581594 0.6306395 -2.5999393 6.741254 -0.9988369 0.4387101 -5.674011 -0.38160607 -1.7964331 2.5025933 1.3186619	Alpha-L-fucose is an L-fucopyranose having alpha-configuration at the anomeric centre. It has a role as an epitope. It is an enantiomer of an alpha-D-fucose.
161144	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Phosphorus-33 atom is the radioactive isotope of phosphorus with relative atomic mass 32.971725, half-life of 25.34 days and nuclear spin (1)/2.
129011043	-1.0140889 6.324849 3.160769 -0.75684947 -0.9915206 -20.071417 0.35668054 0.015353262 10.329623 4.0886674 2.0969076 -4.945638 -8.877688 7.837739 5.7938485 -4.887902 2.6473694 -6.0985947 -20.580122 11.508894 -8.002329 -11.824931 -8.481325 -5.410233 -8.681831 1.011842 1.3217558 6.502348 -1.3887169 -3.429998 -0.5149895 -2.3969407 1.9876863 10.048546 14.539769 0.669829 -4.370543 8.803233 0.79827034 -0.41260234 -8.993949 4.0167236 -0.61178005 2.1602345 -2.4718707 -0.6623078 1.5664923 2.3014214 -2.865109 17.334772 7.481585 -2.7004952 9.794885 2.844654 11.244419 2.5073714 -4.9888706 6.3998156 -5.4790483 -2.0031006 4.1251106 -5.9428067 -1.6106107 4.4464464 -6.550821 -0.26954135 3.8864005 4.2474113 1.0519872 -6.1411276 1.0503925 3.203001 -6.9742265 2.5198624 -1.4627829 -7.508789 -16.343224 11.144879 0.74824595 5.382612 -6.3092103 -8.266817 -4.5897174 2.3552806 3.9673257 -2.4786398 3.773843 3.8404744 6.496562 -1.7591983 -1.0641224 0.07859698 -3.1262693 3.485068 -2.0418055 -3.5144258 9.956448 1.439743 0.19236039 -2.9062781 5.268968 -1.5172951 -12.071379 0.27723834 7.0372252 3.9226143 -1.4440768 -3.6885602 1.4305823 3.0872421 -9.451592 4.746445 3.846017 -2.2326782 13.162113 -6.3860188 -2.104251 3.714162 8.456763 8.0332775 10.543584 1.5403314 -10.470814 -6.308546 6.0419416 -16.772402 14.604743 5.1704345 -9.799893 6.6965714 0.80964917 1.1358612 -8.774435 13.508534 16.753668 4.8575516 8.464029 -3.0265071 12.108327 11.6046 -8.144676 -0.57650375 1.9300771 2.2720392 20.161144 -5.810071 -6.5601454 13.548338 -8.525021 1.4223462 8.3414 1.8554133 -5.3737082 -0.7192351 0.39455366 6.336855 14.520603 6.023711 14.527321 -3.1370187 -15.774757 1.9511223 -7.064697 1.2881441 4.892543 -4.9045653 23.822544 5.7866554 -11.488008 -0.331145 9.183064 9.858377 7.2125077 -1.313007 -2.3413863 1.0918816 11.01642 12.163518 -1.030405 -1.818227 -7.4641495 5.733544 -9.3124 -0.24641527 1.0062537 -3.140267 1.9226676 -4.9606056 3.4572456 0.3038789 6.6358666 6.491107 3.595503 7.1194124 -1.1846168 3.7170546 4.170758 0.2875316 0.5120567 0.7185215 -1.2786299 -3.7022455 7.3038454 14.300146 4.986958 0.92099196 -1.4770292 2.6859925 1.4610486 10.090132 -1.173833 -2.716883 -8.239334 -3.2293177 -2.8381028 5.47803 -1.9828099 -1.125642 2.204706 -4.659095 -2.8248494 -3.240893 -2.068398 7.938644 -2.9985232 -10.124299 -5.8861628 3.2738345 4.4351063 3.2223878 0.7533325 6.0558968 2.5827944 2.0730743 -0.68829215 1.2785703 10.522831 -1.0994365 -11.42442 -4.930216 -1.8426752 -2.747662 -1.9338288 -1.315953 5.902456 1.9967446 4.211695 -5.2587867 -2.4805756 -3.1373227 2.408049 3.4476013 -4.420057 4.3291287 3.7672458 7.830469 0.36557543 -13.4547 -3.6390054 2.9710252 -5.439949 -4.8361163 3.1725051 0.47840208 0.7963128 -4.796934 3.858753 5.3675084 7.2726703 0.63406783 0.99156064 -0.44120008 2.3742032 4.965411 14.740858 9.56224 1.4547491 -6.299741 6.0026894 3.618746 -1.3753248 -3.6286664 -1.3316762 1.6630381 10.995004 -9.041627 -2.355943 -4.229171 11.176806 2.8078198 7.5112863 -5.251395 15.710616 -2.7432065 2.8663259 -12.231735 -3.621737 -4.1581144 8.949247 4.0215425	Beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe(2-) is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe by loss of two protons, one from each of its sulfo and carboxy groups. It is a carbohydrate acid derivative anion and an organosulfate oxoanion. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe.
11966117	4.754852 20.038431 3.3387916 -6.4386196 5.406644 -26.185953 -2.637093 14.674986 5.9764705 13.608138 15.438564 -14.210495 -0.36045754 8.803459 6.984227 -7.7955065 8.790694 -2.1938078 -34.47501 14.543502 -18.404877 -19.200258 -19.363758 -17.404152 -16.629646 5.85154 5.205741 19.941458 -7.08518 -15.151005 -0.90537 0.6340679 4.916939 15.890962 19.61377 8.839489 4.165112 18.624014 1.800176 3.4591746 -12.377855 3.1310096 -5.4126306 -8.588623 -18.908861 0.87722784 7.4419184 -0.17599258 -2.4091215 10.135353 20.738255 -1.3275136 11.604143 12.222931 18.820784 -3.7548447 2.0043721 -0.048361212 -7.9011164 -14.270341 5.5932226 -11.602064 11.664137 16.791334 -8.343605 0.23726639 6.643302 2.5681553 6.3915415 3.951739 2.7039642 9.420079 -23.136929 8.415557 -1.3453823 1.7717909 -20.633188 9.527818 6.4271755 6.7758293 -8.934511 -10.53518 -2.292636 9.804092 3.1075454 -3.764126 9.638568 5.859463 15.413065 -9.526132 -5.2575502 -2.7905326 8.323855 5.9129534 -6.6194544 -0.63252246 15.325765 -4.298496 4.695981 1.5001415 10.863482 7.261826 -12.848272 -3.321597 -0.90518 -2.8618755 -0.005905942 -0.32697415 7.6253953 22.019516 -17.027054 -4.676283 -13.435391 -3.4122655 13.699702 -4.032346 -3.2464955 3.9280748 12.912158 14.682352 16.828257 -1.6557907 -23.07212 -0.95386684 11.021452 -21.977337 30.270206 15.535938 -5.355836 20.89647 11.90811 1.8950924 -20.283144 21.079283 28.237675 1.140887 6.6447315 0.012811959 29.986103 18.36168 -1.34452 -5.5762534 3.8178835 17.744244 28.048067 -25.852024 -7.985799 25.673529 -23.760084 4.257724 15.054028 -0.06918456 -24.56579 4.9888463 -5.977475 5.4632444 21.201403 20.993998 25.491964 -13.653799 -16.25893 1.3203852 -21.236185 -10.517125 7.6929226 -11.910003 31.859436 13.600669 -17.08548 -2.9636364 6.5641823 13.010959 13.402726 -5.394276 0.8259455 -6.497347 25.876945 10.858653 -2.1927848 -3.7337954 2.2132552 -4.418456 -9.481662 -1.9333166 15.953158 2.1748846 -3.9317553 -4.570868 2.0051055 -3.0080986 17.22956 11.978555 6.1620355 -5.439475 -4.748595 8.107949 5.7676682 -4.1462283 -2.5837915 -2.0749977 -8.79852 -9.719545 12.224864 17.2382 1.7185086 3.0901387 4.2335615 -4.3555284 12.524957 13.330228 4.2992983 5.310537 0.5034702 2.9613779 3.8771272 12.362133 -5.673289 7.4270554 13.469526 -0.8851149 -3.2290587 -6.683547 -10.225017 9.252329 -16.468176 -8.717326 -6.4134693 4.3170123 1.9805579 -1.9998174 0.43447977 13.609052 -8.670702 -5.5541635 -1.035564 1.7734385 16.469635 -4.8841667 -6.1612544 -6.712294 6.197188 1.6652966 -2.9555304 -4.777565 11.448954 -3.2028012 0.95312005 -8.748233 -5.023771 -2.01886 15.388269 8.16937 4.6882024 0.9562547 -2.9110475 7.751721 5.2021117 -20.675158 -4.8199663 -3.3597326 -4.040266 -12.024959 -4.8363357 -2.3550107 5.1086164 -2.608746 10.401218 3.8976839 8.681226 -7.5434413 -0.64612454 6.357452 14.614843 -0.57025635 22.052744 6.144219 -4.4718866 -13.016744 -1.2500279 2.8073146 -0.54784733 -4.078261 -7.461734 0.4282402 11.473023 -11.312962 0.46297207 -6.385826 9.570198 -5.344939 16.261087 -5.648449 15.093118 -5.9941297 1.539834 -18.792479 -2.2060664 8.5111475 8.647478 8.055914	Trans-3-methylglutaconyl-CoA is the S-(trans-3-methylglutaconyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a coenzyme A and an (E)-3-methylglutaconic acid. It is a conjugate acid of a trans-3-methylglutaconyl-CoA(5-).
72193790	9.721723 26.650799 6.025989 -11.369361 5.602115 -28.250135 -8.764471 15.816703 -3.5905519 19.734627 27.318039 -18.52493 4.813899 10.089502 7.9563384 -10.6894455 12.560902 5.935439 -42.674538 15.881693 -18.612795 -17.437075 -17.274042 -24.918306 -21.0764 11.801567 6.2144423 28.839725 -11.8819 -18.60912 0.32379797 -4.1930203 0.040983588 19.07124 32.395966 14.557723 3.950818 26.72488 0.25379467 7.3598075 -8.772187 -8.868696 -7.5934906 -9.396131 -25.73635 3.2464685 6.661617 1.5971184 -4.9013853 12.8807335 27.34398 5.045892 18.513119 16.013144 19.610823 -11.49334 0.23683345 0.7008632 -6.8528438 -17.362225 4.497468 -20.041058 9.70836 28.275545 -1.3200166 0.58347356 6.6700773 1.2906556 10.217123 -6.525543 4.757972 4.41722 -24.638021 11.164914 -1.7128656 7.069121 -20.681501 17.928192 10.36661 8.568109 -12.407338 -7.3705587 2.3322444 19.882557 3.4885924 -3.1839285 9.904253 5.0901833 26.172205 -19.250805 -1.9241958 1.3059651 16.18552 0.33654806 -8.327628 -2.8665855 13.313703 -2.0411482 8.270982 7.8740025 14.15966 10.674601 -16.58801 -2.3223507 -7.9586573 4.13005 1.9339616 0.84857833 12.368933 28.115547 -21.910168 -2.002389 -22.667385 -8.238885 12.534584 -1.0520521 -11.599512 9.935986 19.803602 22.551456 30.771063 -0.71826375 -19.78638 0.67818785 20.31735 -40.004597 36.221786 27.34267 -9.456675 30.840563 21.91756 -7.6775694 -21.575771 21.54016 34.05335 -4.5936837 11.621852 -0.018818501 36.420048 20.893494 -4.0409803 -4.6467824 7.954782 19.840313 34.273373 -37.038643 -11.184596 35.451466 -31.560537 2.0706437 14.483928 -1.8068831 -31.872011 6.658723 -10.179902 7.4362583 18.041712 28.135344 37.096577 -15.396557 -23.495365 7.0474677 -22.94779 -14.102044 18.309666 -8.882398 30.804644 22.146702 -18.238232 3.1531055 7.0119586 18.622332 10.996474 -2.7631242 0.93338305 -3.7426922 34.657413 10.632105 -9.254699 -8.329845 1.3454186 -0.040103808 -10.274713 -2.2284672 22.354929 4.274314 -5.122331 -6.6930904 6.5238934 4.5241218 16.05559 21.295471 4.2908716 -6.665943 -1.0620542 13.916279 8.918779 -0.28328866 3.7413259 1.3854578 -7.559765 -8.039494 14.391339 14.5027275 6.0718784 -2.4536626 3.0361047 -8.905143 14.240962 9.421558 -0.4555648 7.653984 8.230826 -6.2599916 5.015699 7.6804175 -4.008551 1.7090284 17.980495 -5.9860888 -7.65362 1.5643322 -14.032154 11.626797 -31.495136 -4.096838 -13.935293 -1.002996 -2.1967165 3.7233658 4.299574 14.069654 -7.479333 -9.940062 0.9766322 1.5437462 26.791891 -7.2061906 -11.4082575 -11.028062 2.6533108 -1.6584506 0.6512622 -7.37192 10.980204 4.0490966 -0.81326675 -8.787893 -7.746388 12.25094 21.827677 8.698372 4.406973 3.0438113 1.7390434 2.4138916 13.7975855 -23.869183 -13.935891 -8.254112 0.7133994 -13.326686 -9.1291895 -6.401195 8.584463 -1.8106806 15.97269 -1.3585858 16.766756 -8.6461735 -5.29111 2.8400195 11.639264 -0.43309513 17.99878 19.038109 -4.362592 -10.743937 8.58039 -2.8474631 -5.394965 0.24894394 -12.23889 2.563972 18.556555 -1.204343 1.5908475 -11.366906 15.231807 3.3556156 17.190582 -2.6211827 18.55458 -6.171124 7.0746374 -16.996765 0.94693613 9.539782 6.546099 8.376836	(2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-).
6993373	-1.3556789 4.751217 0.05910903 -6.3286014 1.9118215 -7.090388 -3.1992826 4.495894 -4.6066175 1.771392 3.1943536 -3.996687 1.1979846 -1.8695366 0.17190431 -3.5226011 0.83330745 0.34422272 -7.031696 4.473571 -5.8747206 -5.1186047 -2.7348378 -7.122472 -0.42022622 2.136715 2.9553368 3.1064382 -3.0041533 -6.511552 -1.2296196 -3.6052718 1.7763543 3.9008048 0.57525486 4.770223 1.0459558 4.82628 0.874856 6.413116 -3.9163942 0.112932935 1.0485618 -1.2064706 -7.237258 -1.117388 2.14076 0.592619 -2.8754761 4.852895 5.132271 2.4673066 1.5013667 3.5168247 1.8246766 -1.3038853 2.246983 -0.8848804 -2.1060262 -2.0793173 -0.6334515 -0.7050599 4.646247 2.668405 -3.1820047 3.9795332 1.5501889 0.92684853 -0.17460135 2.418598 0.38461128 4.751375 -5.180881 1.4062504 -2.81647 -0.9418999 -3.1990597 1.2439352 1.0346484 5.6824007 -4.1891856 -4.5355167 -1.3202041 3.5516412 2.0294008 -2.7635598 0.3492349 1.6105441 5.398911 -0.19695649 -0.392116 -1.8256961 -1.0371189 4.672767 -0.12180484 0.49915087 0.38933778 -1.4192815 -5.453514 0.74779296 0.71276706 1.3609262 -4.064349 -3.39193 1.3857075 -1.6826727 -1.2944611 -2.6146247 0.31745705 3.9269023 -4.265268 -4.179406 -5.009936 0.13287377 2.9054499 -3.3886104 3.0655074 3.5155225 0.123074 4.8814816 1.5123085 -0.87367743 -4.5344377 -0.9224915 5.3587475 -5.8144956 6.204625 7.5812645 0.40508592 2.0768228 7.6896477 1.2970668 -4.8397784 5.3722105 5.475157 0.010681495 -3.34779 -3.02211 8.025621 1.0693157 -0.3854981 -1.2257953 1.6639199 5.7349825 9.1729 -8.5695915 -1.4357282 4.057577 -6.1066055 1.5034536 6.6781397 -3.2632668 -5.3871193 1.7525263 -2.3210292 0.6625626 6.723321 2.1761312 4.8643255 -4.9700794 -6.987539 -0.5318277 -4.316775 -4.751166 3.1447203 -5.186854 10.3106 3.4050076 -4.4749904 -1.0952106 -1.733506 1.1981497 4.5244083 0.4898013 1.6690009 -3.970915 8.816724 4.794274 -9.440922 -7.4994745 7.7587266 -1.5238754 -5.408809 2.4547424 5.8301435 3.8472562 -4.117853 1.5231355 0.21747684 2.841567 7.9498196 2.6391754 1.0281099 -4.289837 -4.1719284 -0.18922496 2.5968409 3.471503 0.968928 -2.2561035 -4.0283346 -6.236206 1.7530833 3.9517996 -1.2993933 -1.4932663 3.309976 1.8832562 4.1421494 4.16975 0.5158616 3.1816838 1.3263808 -0.40170607 4.017326 2.559383 -7.7573013 -0.5713134 1.8361531 -0.74449897 1.2435167 0.16160813 -5.185402 1.2636211 -7.834946 1.005191 1.2623125 1.715782 -4.1150956 0.696776 -0.10564959 4.424183 -4.737088 -2.885817 0.24491966 2.2388966 1.570544 0.30206814 -0.387839 0.99662244 2.3180816 -0.898233 -1.8245173 0.17512849 1.3057932 -4.5391974 0.8839618 -1.4687881 -4.5069304 2.7411397 5.777847 4.6479106 0.5438616 0.5155842 -3.963002 -0.79933304 6.5418916 -3.9567862 1.5179046 -3.9634743 0.217361 -5.4677095 -2.8671038 0.9722259 -1.0606863 -1.3665948 1.4060718 2.8818994 4.167328 -0.81449825 -1.2664963 1.055205 3.4760752 6.0117416 8.133758 -2.9325998 -0.9875456 1.5678777 -2.2532337 -0.3180988 -5.452243 -2.991359 -1.2057626 3.4353945 5.6641917 -1.3940208 3.3056388 1.1481831 4.1796856 -2.4235382 8.466272 -2.2356615 5.4711504 -1.7328417 -0.33975434 -5.8286443 1.8683689 0.33565935 3.0478647 3.8173356	Gly-Gly-Phe is a tripeptide composed of glycine, glycine and L-phenylalanine residues joined in sequence. It has a role as a metabolite.
51404095	5.15024 8.346677 1.9233279 -6.3688135 -2.5554836 -5.75349 -6.2584634 3.0512836 -9.217099 7.119865 10.9202795 -6.0126038 4.507589 1.8736291 1.2446071 -4.8016453 4.501846 5.269106 -11.923184 2.6588962 -3.2261803 -3.8008952 -0.6994916 -9.635176 -5.6161013 5.6181045 4.3976326 11.41853 -5.332226 -6.7758636 -1.0799738 -5.6931252 -3.5569067 5.04444 12.612736 7.0171766 -0.07945548 7.8459263 -0.85910887 6.064053 1.3926228 -7.957008 -0.55020607 -0.49399954 -7.9715204 3.867555 -0.6745509 1.3726282 -2.9163835 2.510488 7.972044 5.4311132 6.5462914 6.021003 1.7233657 -4.96273 -1.0897946 0.36415684 1.0474731 -4.563605 0.807721 -8.530084 -1.0946419 10.104153 3.304411 0.77638054 2.549587 -1.0440156 4.9476275 -8.728768 5.206598 -0.94201905 -5.8553605 0.87503934 -2.4555192 2.9487755 -4.1337833 7.0487986 3.4554412 2.798712 -4.3230524 0.05016291 2.2845798 9.455514 1.5151699 -1.6201316 -2.0817509 0.09650539 9.433476 -6.214318 2.7026052 3.549034 6.937378 -2.3320007 -2.081176 1.172561 -0.65963876 0.61965185 0.82634 3.377343 4.7823763 0.6189048 -5.760072 -2.4227939 -6.7275386 5.609589 -1.5670135 1.3075042 4.3313355 6.0786614 -5.2166224 0.5496102 -10.995997 -4.632035 -0.79430056 1.1643708 -6.4774933 6.3659463 6.121929 9.301436 12.971708 -0.07269782 2.6798768 1.3652732 7.2641826 -16.460136 8.207123 11.995578 -4.211449 8.126657 10.004332 -6.259306 -4.286636 1.9826984 7.437305 -5.2029624 2.831071 -0.12020373 12.062924 2.940741 -2.571014 0.78793544 2.720346 5.658025 8.443516 -14.4376135 -3.3455486 8.1497345 -6.695431 -1.2034659 -1.7099632 -2.028192 -10.049756 2.6847355 -0.87006354 -0.0033747768 0.1640813 8.488873 12.876333 -2.1578627 -10.776248 6.9840984 -0.24618846 -5.776978 8.626219 -0.018136732 2.494642 9.277416 -3.187504 5.711202 -0.35073993 8.811573 -1.2411224 2.927269 -1.8720951 2.59707 11.399625 3.5348847 -5.7332034 -6.7332025 2.2718623 2.4151914 -6.458356 -0.06452514 6.4065304 2.8333614 -4.6906347 -1.4080293 3.9578767 7.210817 2.7651825 11.723709 0.561047 -2.7641587 2.5883565 5.6380587 6.1255546 3.657179 5.613073 1.7181386 -0.08589795 1.809015 1.9974693 0.027421415 2.8609023 -4.674109 1.1142126 -4.673917 4.120312 -2.037084 -2.6679204 2.364753 6.683196 -8.231971 4.125177 -4.097631 -0.3334658 -6.696578 5.8870306 -3.5471475 -2.7844377 8.303532 -4.9630785 4.2621927 -15.046917 3.9331484 -6.8270364 -0.70405054 -4.4795375 5.5558467 3.6364942 1.9216006 -0.33286393 -4.4820538 3.7927604 -1.9119773 8.065485 -4.1066637 -6.3333154 -6.6815434 -2.6993473 -1.7838074 1.8725868 -4.19938 1.6017344 5.103632 -2.7117498 0.3733905 -4.504249 9.987577 8.20838 1.6599979 -0.43692982 2.9249866 2.9132404 -5.4866905 9.683622 -2.3561137 -8.111939 -5.376179 5.304776 -5.285539 -3.377108 -4.203371 2.356416 3.7852302 7.1452155 -3.5816364 8.285497 -2.5950887 -4.4625745 -2.1463177 0.8077006 2.684447 -0.4581682 11.263321 0.09492959 1.8467537 6.2314754 -4.803069 -7.503209 5.6836185 -4.2418065 1.5670164 7.9117208 6.385447 0.9616761 -3.2051694 7.1765194 7.1131396 6.626988 2.7385993 4.7126184 -1.7993315 2.3838134 -1.7169987 1.6074954 2.2332196 2.6775627 1.9073908	12(R)-HETE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 12(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a HETE anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 12(R)-HETE.
5885531	4.1593704 9.658149 2.068559 -6.3559666 1.2780515 -7.7340446 -2.9369876 6.967228 -3.9743745 5.5442657 8.259792 -7.4533577 1.6393088 -1.387074 -1.0205721 -3.9789202 1.3132697 6.248873 -13.059568 2.1280947 -6.0616865 -4.976209 -2.0560126 -11.905891 -5.808186 6.287419 0.6413136 10.081854 -6.5028863 -6.524019 0.4830386 -4.334911 -1.9572927 6.6187763 10.224288 6.7895484 -2.9448314 14.032515 -2.4997149 5.0633006 -2.9272592 -6.3586793 -2.534343 -4.5958643 -11.436728 1.375975 -0.7988172 3.3982015 -1.5560145 6.104555 9.46897 4.182007 7.0550942 6.26318 6.486991 -7.484498 0.8917627 -0.52643806 -1.5364585 -5.46987 -0.51837516 -12.028249 3.1011887 15.195734 4.8588424 1.1236212 0.8737123 -2.5748928 6.2938514 -1.6112618 0.6579303 0.4215686 -7.6952705 6.406215 -2.0029566 1.9198313 -4.458005 8.129297 2.7573652 3.0747838 -6.2513204 -1.8602178 0.80116105 6.9406724 0.9863398 -1.0184575 5.665807 4.437556 14.395444 -7.5324907 1.5193939 4.769721 7.0930634 -2.0054479 -0.86016464 -0.25758994 4.569838 -1.2811228 6.8514967 6.141784 7.313018 5.0861545 -7.1463585 -2.2612522 -9.100447 3.382433 1.1921229 0.83318204 4.5012913 10.0106945 -5.6731286 2.468066 -9.86915 -1.8302218 2.3181484 0.15034401 -4.322613 3.9281557 6.938394 9.103164 13.077677 3.3841212 -8.589096 -0.2476093 5.615434 -16.452873 9.741592 13.475056 -0.7198363 9.56683 11.980786 -5.553301 -6.082141 6.055303 11.131659 -3.1576464 5.4835534 2.867029 15.767596 2.4601576 -6.2779775 0.52863646 -0.565572 5.7333074 13.608266 -17.943323 -4.5196047 13.338341 -10.883105 2.2171493 4.5678196 0.30956835 -10.91472 2.661565 -4.808381 5.083908 8.061043 13.257698 17.640457 -3.0087063 -12.4921465 3.1975253 -7.7214785 -7.358037 8.663236 -0.5243205 9.605079 9.069414 -7.1925526 7.0333343 5.9379416 10.629302 0.7294177 0.23651184 -3.275116 -0.66258144 16.564821 5.8959665 -9.498221 -11.086185 0.28461677 1.3693584 -6.175175 1.2117922 8.678115 4.822119 -0.71265924 0.098304555 5.207214 7.5128436 2.5001762 14.78037 -0.7666797 -1.7281953 0.23820624 3.0867543 4.0297756 6.2350326 2.6228654 1.5376048 -7.949607 -1.2520695 5.5592504 4.5334578 3.399417 -5.7011485 0.36626458 -0.05749052 1.9297504 3.06692 -3.2199974 -0.11359972 4.64542 -9.228875 0.17631644 -0.887801 -5.6691284 -1.2908443 12.289723 -3.8692267 -5.0986958 6.3047113 -5.3547125 6.7561903 -18.990759 0.81644875 -6.5528736 1.7873816 -6.2754097 6.1087923 2.0628617 3.917259 -4.9407434 -5.1011524 0.8849856 -0.401623 13.236513 -1.6990222 -6.503848 -2.4278953 -0.8597405 -1.7497559 3.481365 -3.7364938 5.821605 3.284571 -0.35796052 -2.491958 -2.480161 8.7409935 7.178672 -0.2550385 -0.9131338 1.6581321 1.8819022 -3.112553 6.800903 -9.806681 -6.942194 -2.9981396 2.3105752 -6.390598 -0.8984349 -4.8188977 6.7755923 -0.7436773 2.5292563 -6.5265164 7.724889 -5.309766 -4.3334994 -2.1032882 1.9159814 -0.50250804 3.8802993 14.82409 -4.5033298 -7.4098144 7.554205 -3.231093 -3.6667051 -0.8767297 -4.8696194 -1.7488005 9.915903 2.4455564 2.555217 -3.0261183 7.4355073 5.3994546 8.392427 0.3605193 7.8472357 -2.172976 4.438744 -6.837287 2.8792112 1.1054442 4.98141 6.386027	1-octadec-9-enoylglycero-3-phosphate is a 2-lysophosphatidic acid. It has a role as a mitogen and a human metabolite. It derives from an octadec-9-enoic acid.
443820	-2.1429656 4.426291 -3.0368338 -5.192694 -2.5173132 -8.189222 -3.6635916 3.2847915 -0.32055637 1.3683184 6.8078146 -8.852326 2.1893573 7.9855504 3.961164 -2.6779964 7.0366244 2.9533238 -12.749261 3.8769307 -2.1697688 -8.225608 1.5867299 -8.123179 2.1346817 -2.153773 0.8680612 11.022907 -3.438986 -6.1274996 -1.8215333 -2.9516783 3.2000294 4.85555 1.4524273 7.1209426 -0.7281303 4.9216213 1.9807947 2.2350092 -1.1441864 1.3604453 0.12583935 -8.774718 -1.6789802 -2.539984 6.925846 -2.9564867 0.56342226 7.06566 8.37186 0.7308401 4.098831 7.493334 -0.869025 1.5657289 -4.963437 -7.0152874 -2.7940073 -2.2351606 -3.6705332 -2.387715 -2.5879126 2.455291 -4.9475617 1.306598 2.5906074 4.5020146 -1.108057 8.502996 4.5085006 1.2851529 -3.554701 -0.1088389 -2.8069003 -5.1812587 -9.836742 9.770221 10.179877 12.185416 -1.8499651 -6.40483 -1.20203 2.9614484 2.3279827 -1.5489074 -1.3084556 -2.9160237 9.484431 -3.7516296 -1.9804547 -2.5352995 0.0016299784 3.4278932 0.22306913 3.2693276 3.756965 -0.41334307 -4.852307 -0.98331714 0.11524273 -8.039743 -10.240779 -4.438095 3.4551544 -0.6013206 -1.1219846 -5.6681895 1.3626814 1.6426209 -3.7679753 -4.5799165 -6.7196956 -0.6233236 6.2138553 -1.9722372 3.7244334 0.21312612 2.143675 8.218171 5.607253 -1.3210986 -5.501714 -2.8273785 8.151182 -8.284918 9.290661 6.0462413 -1.5788016 4.735379 7.9726725 0.43160698 -11.555059 4.0308127 11.674303 5.378629 -2.1232817 -1.6997099 8.834605 10.868643 -5.6017666 -2.3971434 -6.3316207 5.312729 10.86179 -10.124468 -4.0444446 1.7610627 -8.231303 2.0414288 9.060664 -3.401281 -17.439547 3.769336 -2.2668786 1.1612916 8.703924 2.9916596 1.679308 -8.669174 -6.7648554 1.7412201 -3.305767 -5.1571693 6.70763 -6.2524056 12.934809 7.3232822 -5.7160387 -3.2456117 -0.313514 3.473097 6.989113 -0.59742445 0.28032827 -2.180895 8.006273 3.7221448 -4.3048797 0.659359 8.015506 -3.0883484 -8.920248 -3.1585557 3.702188 -1.8887359 -10.417665 7.2725053 -0.39664644 1.4402007 4.9624405 3.7785318 3.2328553 -1.6912416 -8.05919 -2.7783713 6.4852576 -1.0214651 -0.6780907 -0.5679143 -2.9560256 -10.1487 2.4614851 4.7377195 -0.5974814 0.7724311 1.4873075 -2.4406435 6.350209 3.1574934 -0.56985235 8.343404 2.162973 -0.473943 5.0045023 0.73046595 -3.327037 2.7290883 2.5672803 -2.0934808 1.8300984 -2.425195 -6.590438 2.025767 -10.101118 0.8745561 6.263109 -1.5138942 0.5302008 -5.450655 6.8542657 9.913103 -0.1294001 -5.1813745 -1.9364765 1.0667518 0.05896581 -1.6334058 -0.33377156 -3.5170004 0.07438713 -5.4172077 -6.7269206 -0.68499494 0.93126905 -5.542657 4.430317 0.095602185 -3.581754 0.6592313 4.930232 6.24031 2.213311 -2.073358 -3.1786828 -1.6850133 4.9305625 -5.584965 2.4134638 -7.6438017 0.73054826 -11.219812 -5.2200136 2.5628679 -4.157262 1.4220651 1.9297738 2.582921 1.6048228 1.7432988 1.9647243 -1.7157133 3.4299285 14.071195 9.577189 -1.4515665 2.3877661 2.6214466 1.0907127 -2.613023 -13.79873 -5.3221407 -6.354788 6.180839 7.050995 -5.64199 5.457925 -0.6964896 8.957815 -0.4147101 4.629933 0.96436054 7.9390593 -3.3602016 1.9659096 -7.6444216 5.975646 -0.62533426 3.5639925 9.23005	Methyl nogalonate is the methyl ester of nogalonic acid. It is a methyl ester, a polyketide, a polyphenol and a dihydroxyanthraquinone. It derives from a nogalonic acid. It is a conjugate acid of a methyl nogalonate(1-).
2181	1.3721981 3.8597953 -1.5900474 -0.80421185 0.07476712 -0.5843367 -4.4920845 0.76435685 -3.7788064 1.878299 1.930433 -2.0447242 0.1504237 3.4194384 0.3217203 1.5819329 2.3876038 1.6663623 -2.029974 2.5620227 -3.743939 0.739402 -1.7965554 -2.4051504 -1.6682835 1.7264818 -0.6224755 4.4125247 -0.73059446 -0.5392065 0.8976812 0.9195322 2.102651 2.225398 1.7175624 -0.5747181 1.8806181 -0.6083625 -0.44582832 -0.6756413 -3.1049006 1.4803802 3.2398684 -0.17927603 -0.66457516 -1.3655555 3.2564132 -2.2498314 -1.2979662 0.5639434 2.457736 -0.41634083 1.5469002 -0.26473996 -1.3115419 1.6202538 -0.66316384 0.15288818 -3.642622 -0.13699098 1.0631046 -1.3093914 -0.16571571 3.0500674 0.13259321 0.061708804 -1.2249713 1.4660834 0.80789334 -1.4363229 -1.6958492 3.6659613 -0.7502453 -2.186499 0.89076984 -1.040703 -2.210042 4.7924166 3.371799 2.5977402 0.3282774 -1.6760185 1.3580842 2.025389 0.70115113 -2.066127 2.2003157 -2.8459768 6.8359823 -2.4011476 -0.74663484 -3.7369022 -1.5966866 1.406289 -1.7995849 3.2833164 -2.7316802 0.12988912 -2.7379463 -0.8589955 -0.5121187 -4.4512153 -3.60381 -2.0727844 4.3086224 0.73712564 -1.9542679 -2.6418269 -1.228996 2.8175256 -1.4635243 -2.255797 -0.2206087 -0.95026255 4.9436073 -4.042468 1.8318667 0.7756543 2.5884354 3.0029416 -0.14680006 -0.2003107 -4.3564453 -1.2886349 5.6047616 -4.968831 5.1178656 2.1961799 1.6149108 2.4600172 2.1869097 1.3880758 -6.013418 2.8649242 5.688506 2.0047624 1.3295919 -2.3375614 1.1837313 3.7879074 0.14226358 -0.12300086 1.586073 4.169565 2.9157507 -2.9786277 -1.1331862 3.1098113 -3.494522 1.9563414 1.9040923 -0.2239818 -5.151162 -0.3910973 -0.7105985 -1.9620564 2.7863047 -0.26973394 1.4137018 -4.9635663 -0.78317165 0.046175294 -5.297506 -1.8667254 -0.8661209 -3.656293 5.694185 1.6404991 -0.34012404 -2.7122664 -3.5224204 -1.7602652 4.0892043 -1.494389 0.98511416 -2.072249 -1.3594213 1.1104256 -2.0386016 1.3411592 2.3949728 0.15014848 -3.178549 -0.5409389 4.679422 -1.5144612 -0.71379954 0.021649614 -1.6729112 0.24003321 6.1311164 0.9114365 2.0585644 -2.2156513 -3.3448825 -0.7239526 1.0453513 -1.3657042 -0.5816995 0.0001654476 3.994856 -3.7377136 1.7844633 2.4948 1.163468 3.6268032 0.27541754 0.455437 1.6643052 4.403573 1.4120924 2.009059 1.1271987 1.4829814 3.8910847 1.2335902 -0.07625519 -1.7019608 -2.4502115 -0.18360199 4.3341 -6.239979 -3.2270887 -3.4406319 -2.0044854 -1.6597986 1.499197 -2.7107239 -0.34245467 -0.71030295 -2.8920295 1.7453594 2.8213978 -0.22205243 -0.2974312 2.1486456 -1.4704547 1.5561048 1.5182012 -1.1996511 -0.45617133 -4.728317 -4.398136 1.1243715 -1.726869 -0.9132668 3.3165338 1.6755582 -2.348818 0.3784258 2.612129 3.0525126 2.5217986 -0.02333185 -2.7441685 2.9999423 3.5984023 -4.999288 -0.53276455 -2.718473 -4.3482265 0.90075314 -3.2538352 1.9825022 -5.404644 -2.0639246 -2.2475991 -1.0882626 2.8659127 3.939888 0.23978986 -0.50963306 -0.014056593 3.7214727 5.700511 -4.3281903 -0.033284977 -0.22577086 -2.491918 -1.6047243 -4.2380633 -4.7398124 -3.207339 2.8845065 1.723488 -4.4362226 -0.10737842 -2.4892275 2.3393884 -0.43909782 1.0498914 -0.3143806 3.4925232 -0.24146569 0.42460048 -3.1581619 1.2563959 -1.5065334 -0.78270143 2.319608	Anabasine is a pyridine alkaloid that is pyridine substituted by a piperidin-2-yl group at position 3. It has a role as a plant metabolite, a teratogenic agent and a nicotinic acetylcholine receptor agonist. It is a piperidine alkaloid and a pyridine alkaloid.
3827	3.6204548 8.453696 -5.47355 -2.6421332 -1.5874997 -4.0521607 -7.49042 2.0446413 -3.8732138 2.1653602 2.9139225 -4.570647 0.5367399 11.371578 1.6173949 -1.5678904 6.0113378 3.4762309 -3.0279748 4.691638 -4.3751183 0.34763604 -4.0968823 -5.0422273 -0.27042827 -0.70010203 -1.842413 9.126287 -2.3670967 -2.8687844 -0.6176683 1.3147396 2.6496515 3.2341828 1.8316822 2.494885 2.5196526 0.32875702 -2.6033654 -1.2850198 -2.4912279 0.5656221 5.4620714 -3.3940244 -0.6722187 -2.7392995 8.122322 -7.280651 -0.3694943 -1.8178896 4.3727565 -0.71589106 2.6528573 1.9961947 -5.039834 1.8548803 -2.6379223 -4.158639 -4.3399305 -0.6531944 0.16822189 -0.8408579 -3.4670997 2.7623043 -1.3843207 2.5585551 -2.0000587 2.400526 -3.4477282 3.481488 0.43619993 3.2331536 -0.67205185 -3.4101753 1.3641348 -3.8219159 -3.9792173 8.793802 10.023759 7.914092 1.0510726 -4.323945 0.7509999 3.8196719 0.14183393 -2.574994 2.5536566 -4.250874 12.182727 -6.328496 -2.0219083 -6.423339 -3.5615847 0.118857026 -3.0501242 5.1593165 -2.9303038 -0.28184244 -4.9297304 1.4248614 -1.4466177 -10.456602 -6.884494 -2.3480597 4.942466 1.6152574 -1.9281423 -5.0553403 -1.0606722 2.903249 -2.2044919 -3.138394 -2.8989353 -2.783907 7.942976 -4.2770376 1.7573719 -0.1294243 2.7126393 6.701529 1.6289835 -1.887862 -3.9203405 1.5368791 9.355036 -7.90425 7.2616663 5.0233293 0.7717843 4.8884873 4.867869 0.14955506 -10.506665 1.760691 9.686761 3.4369195 0.5759535 -2.0605187 0.061049134 7.067006 -4.374421 0.5976648 0.46251425 4.815486 4.663019 -3.1785798 -4.759952 2.971481 -5.7399497 1.737002 6.5305147 -6.4181204 -10.131351 1.4959679 -2.7045693 -3.70653 2.5678105 0.5915392 -0.31486222 -7.290534 0.15006869 0.5205117 -9.225646 -2.887682 -0.07915741 -4.538466 8.440092 2.7500412 -0.32603544 -4.5549073 -3.282282 -1.799012 6.608887 -0.8600342 1.6586082 -3.2199836 0.21012434 2.0967147 -4.841316 3.96093 7.5361247 0.4677252 -5.3903384 -3.747641 4.1938915 -1.782475 -5.558952 5.277584 -3.5864353 0.7370284 8.375722 -1.7579645 3.5216913 -2.482105 -6.3260117 -2.98672 3.7557077 -1.7170957 -1.2146411 0.8580082 6.1284075 -9.606784 2.944172 1.5190265 3.309868 5.3726115 1.9177091 -4.1644993 4.1557293 2.9946442 1.2540057 6.69804 2.097489 3.3117197 5.9901924 1.3595715 0.81729895 -0.9345967 -3.8677797 -0.95210737 5.847434 -9.595968 -3.8246958 -5.197684 -5.34156 -2.24583 6.514516 -4.9430737 1.2217214 -4.615639 2.59807 4.072003 6.0026665 -2.790779 0.5432605 1.0792377 -3.418529 0.99316144 2.7547863 -2.2100847 -1.5842458 -10.615208 -8.284074 1.3937012 -3.5124614 -3.2592857 5.067673 2.4400783 -3.5568604 0.43554068 3.953645 7.367534 5.2628956 -2.2889762 -4.2760205 0.650053 6.2124114 -3.3061256 2.2390065 -7.830656 -3.1711688 -2.4800096 -7.1524796 3.9168508 -8.232325 -2.9208295 -1.9134822 1.3209637 1.745796 5.5522704 1.2919335 -0.46195245 0.75878376 11.036789 8.629311 -6.1850305 1.7998617 3.4111814 -5.520347 -4.175956 -11.159531 -6.016548 -6.093141 6.250266 1.8766993 -5.8634706 1.3863089 -0.33327064 4.7221117 -0.21475679 0.16826315 0.07396765 8.11837 -1.692157 1.1398728 -7.7031364 2.3704505 0.6471129 -0.3401167 4.5867467	Ketotifen is an organic heterotricyclic compound that is 4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one which is substituted at position 4 by a 1-methylpiperidin-4-ylidene group. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is used (usually as its hydrogen fumarate salt) for the treatment of asthma, where it may take several weeks to exert its full effect. It has a role as a H1-receptor antagonist and an anti-asthmatic drug. It is an organosulfur heterocyclic compound, an organic heterotricyclic compound, a cyclic ketone, a member of piperidines, an olefinic compound and a tertiary amino compound. It is a conjugate base of a ketotifen(1+).
5364673	8.055116 13.340253 6.128044 -18.725113 2.0279086 -11.595995 -10.2429695 13.555162 -14.927231 11.52171 17.37828 -17.4906 7.591027 -7.761202 -3.5702665 -11.127566 1.7987788 18.01272 -24.05143 -2.3691888 -9.658057 -5.633724 2.9486654 -31.565361 -7.7214174 17.33275 1.5718633 25.336815 -15.946901 -15.070605 2.337903 -13.603333 -4.8588643 14.146877 21.676062 15.003278 -10.913796 33.807636 -4.262725 17.754871 -3.4059935 -22.664845 -2.7188592 -8.3761215 -25.67218 1.516784 -6.152667 9.520838 -3.8439138 15.3220005 19.499662 11.093314 16.508064 14.647411 10.985428 -19.431479 2.1106 -3.361519 1.0509939 -8.568655 -4.232794 -27.06901 -0.09373229 33.180935 14.663936 2.836625 0.05817406 -4.350378 13.765781 -8.113583 1.4453067 -4.203044 -13.470794 14.367822 -6.0353413 2.9647665 -5.5626082 18.028044 6.7267904 4.9010396 -16.802929 -2.1642463 2.0739298 20.15657 5.3447466 -0.15643042 6.7427406 8.149037 32.06076 -19.345247 7.63313 15.494807 18.1356 -3.7234557 -0.0663196 -4.0621276 5.3576875 -0.84657556 15.199808 17.01336 13.158892 10.162071 -13.316865 -2.2146049 -24.720392 13.918964 4.2814775 0.39519364 10.024801 23.395151 -11.235321 12.462936 -24.657164 -5.6721787 0.13065408 1.6225107 -8.526796 11.817651 16.617655 24.070124 31.865545 7.146432 -9.286899 -1.556578 13.567811 -43.23132 19.932756 30.876543 1.3490618 20.971767 30.235476 -19.526964 -10.217393 11.0382395 19.905336 -7.458194 10.050911 7.954132 33.93537 3.396256 -16.974321 2.784693 0.7564472 11.564756 27.011702 -41.680813 -12.144689 27.24291 -23.446922 2.0322492 4.987273 -0.53532565 -20.035124 7.300482 -12.061173 9.068531 13.008757 27.163843 40.715477 -4.5558743 -30.130096 8.310069 -13.008637 -19.24108 20.628212 2.5268373 13.594734 26.39067 -14.185236 19.979088 11.8175535 22.230434 -4.6816545 5.441774 -6.248933 -0.68417835 35.059204 12.11936 -30.647976 -29.937298 3.7384439 4.6113353 -12.142391 3.6507277 18.712255 12.148393 -6.771516 1.8620789 13.176417 22.344015 3.9784842 35.00873 -4.9282026 -2.582448 1.0542021 4.072761 7.22008 18.02579 13.919441 6.3088236 -16.557901 -0.6361526 8.671692 7.749763 5.182616 -18.58892 2.6949372 -0.702807 1.8523452 1.6837916 -13.515221 -0.12508221 15.488575 -26.165403 2.8555915 -5.044286 -13.87996 -8.675984 24.828772 -8.905254 -9.275618 20.113205 -16.20997 13.695887 -48.473804 8.900897 -14.714179 0.9102201 -16.567614 17.593578 5.240996 5.757285 -12.214825 -15.165464 4.0057087 2.9541564 31.782404 -2.2452824 -13.915935 -2.3595605 -4.1510253 -6.161187 8.630364 -6.750125 5.663981 9.748954 4.8882933 -4.6274233 -10.661518 24.560345 17.45558 -3.1986568 -3.832199 3.2515078 6.292938 -9.442887 19.344263 -18.66858 -17.918938 -11.799769 6.7424645 -15.550825 -3.4823952 -11.877059 14.850527 0.7243861 2.6872706 -15.169737 20.185478 -9.135008 -14.238177 -10.344349 4.0560317 7.5297546 0.87420076 32.65998 -10.170205 -9.647579 20.381756 -11.691188 -15.488006 2.0365856 -9.329717 -5.0935636 22.354721 15.040358 5.187346 -8.60769 17.624573 17.266954 21.077536 7.305453 16.18855 -1.0341573 12.057777 -14.97305 14.83431 -0.25220555 8.310401 12.531086	Trielaidin is a triglyceride formed by esterification of the three hydroxy groups of glycerol with elaidic acid. It derives from an elaidic acid.
91825707	0.9459375 3.4215996 0.77274287 -1.3527124 -2.240998 -3.561574 -0.1284476 1.6354406 0.03484696 0.84913707 3.231749 -2.4839647 -0.9003509 0.94749695 -0.12097389 -1.5202303 -1.1631708 -1.0638348 -4.367345 2.138995 -4.371363 -3.4497428 -2.830542 -1.682424 -3.3463306 0.6825968 -0.1029899 1.7700863 -1.1992246 -2.2174149 -0.3269007 -1.6198049 -0.24798132 2.2891273 3.3297055 2.1052506 0.07871669 1.2462906 -0.97921836 1.3363867 -2.2763398 -0.2391853 -1.2743846 -1.6816552 -2.0528734 1.4363755 1.9995384 -0.32380658 -1.5319393 0.25213552 4.6820445 -0.82453364 1.6352564 1.4958432 2.4611022 0.053226955 1.6626796 0.062047176 -1.8644643 -1.869808 0.68062425 -2.5820265 1.6730608 2.538297 -0.1241669 0.94386595 2.5211391 0.43775368 -0.12484387 -0.5501995 0.30546325 2.7450397 -3.1266625 -0.791641 -0.8931854 -0.1880733 -2.8946724 0.63253975 0.78195614 1.6353712 -1.354703 -1.7366776 -0.6932792 0.06245196 0.48589662 -1.9237908 2.4935472 1.3766669 3.1962383 0.005814582 -1.2127135 -1.6116924 -0.21105781 -0.5823829 -1.459815 2.5244093 2.4293807 0.3284592 -0.22970054 0.7047756 2.5543525 0.42010105 -1.9099649 -1.6322665 -0.33062133 -1.8004769 -1.5794504 0.9082731 0.91528916 1.6656822 -2.3458536 -2.728799 -1.2784251 0.3423571 2.528399 1.0191647 -1.3953598 -0.60455215 1.817896 1.1986508 1.9988694 0.3733097 -4.7614827 0.92361873 0.5146481 -2.5034697 3.214191 3.8465123 -0.684974 1.1013948 2.2953248 0.36296016 -2.9024894 0.90972996 2.9747148 -0.5224567 1.7746842 -0.436126 4.0047927 0.15054014 0.044341236 0.1302805 -1.2237809 2.3039064 3.3246183 -3.932392 0.15807042 2.94847 -0.68522114 0.1516661 1.1498238 0.22604114 -4.6982417 0.13450243 1.0385451 0.70725644 1.9200374 2.678748 1.6549762 -1.3004853 -0.8037447 1.5694754 -1.5936717 -1.4670091 1.1033491 -2.0726278 3.4620402 0.6632516 -2.1851459 0.57695353 0.13049436 3.5587654 0.8750609 -0.8785421 -1.5868156 -1.0579226 3.5340438 3.0087628 1.4029815 -2.5755482 -1.1550795 0.30353028 -2.7253067 0.060378637 0.4136843 0.046657752 -0.18197484 0.6877763 1.7966957 1.5649858 1.120857 3.7552786 0.75107867 -1.1338081 -0.8449769 0.065512374 2.460394 0.13758321 -1.3986162 -0.49825448 -1.4117138 0.121836446 2.5405316 2.9729612 1.6332501 0.72273064 0.43813583 0.3201155 2.7849722 1.9591743 1.4734238 -0.8091118 -0.7614491 1.0568322 -0.79107654 0.75346404 -0.6421498 1.4308954 2.609965 0.88567406 -0.7185116 -1.5329355 -0.35135436 1.6974854 -2.5580606 -2.1335332 -0.28088665 0.31922033 -1.5651932 0.8858569 -0.0938867 2.8292472 -0.5237781 0.43167043 2.175608 -1.8306186 1.4292693 -1.3621402 -0.80098796 -1.1733638 0.43846452 -0.028682142 -0.029013455 -1.4970238 3.4571571 0.086002715 -0.98053306 0.14833716 -0.84424305 -0.32955778 2.1000566 0.18387711 0.9861562 1.5912766 0.2663949 0.5298136 0.60676926 -1.28771 0.08787821 0.6952978 0.76256233 -0.18472624 -0.19134042 0.3656553 0.85967934 0.2931878 1.0681721 -0.20638053 2.523021 -1.5893127 0.9915686 0.44814083 0.3463168 -1.2992492 3.9165945 1.4936264 1.250261 -2.2013633 -0.36513108 0.32774162 0.7593331 -1.0349576 -1.5607669 1.2150265 3.282642 -1.7246708 -0.9593839 0.17797649 0.8605942 0.40650174 3.2216756 0.2381876 2.1758914 -3.827059 -0.42574632 -2.830099 -2.3884275 1.3123763 1.4364978 1.0864412	(1S,2S)-1,2-dihydroxypropylphosphonate(2-) is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is a conjugate base of a (1S,2S)-1,2-dihydroxypropylphosphonate(1-).
444885	-2.3044825 5.6396523 1.5454437 -3.2988818 -4.6829934 -10.302945 -0.3427762 -0.46760607 2.4642272 2.920676 2.941398 -2.9754245 -3.8973413 0.29669148 0.52818656 1.336241 3.388232 -3.550274 -11.800433 6.1366706 -3.9656284 -11.821806 -6.399971 -3.3191018 -2.508838 2.0188434 3.7863054 4.471296 -0.13284332 -5.9262266 2.3361645 -5.2336564 -0.2167722 6.033245 7.0967627 3.903258 -3.214036 5.7970605 -1.182568 2.0061076 -5.69058 3.9627638 2.6101356 -0.9235984 -3.1151497 0.5203567 -0.40196264 4.852871 -4.3251686 9.045402 5.5767756 -1.1137503 4.1598845 2.569024 5.1181564 2.7115173 0.4986255 8.7333765 -1.1654837 -2.2993283 4.884705 -5.1903977 3.4831967 7.539529 -5.176428 -0.6292962 6.13524 1.9942548 -0.49904627 -1.9769497 0.61307436 3.6194022 -7.7953024 -0.03084588 -0.24420309 -1.6501371 -5.953012 4.78745 2.034491 3.0214844 -6.946237 -4.905712 -1.9261423 3.8644214 4.7768855 -5.3184714 3.99647 1.7101551 7.2874684 0.1278977 0.420015 -1.5486197 -0.70701396 4.1164937 -1.22486 4.8631043 3.383269 0.5804907 -3.720743 -2.2368338 6.0741973 -1.9250827 -7.802572 -3.871621 4.579578 -0.74855494 -5.292671 2.980581 -0.70437413 4.7809553 -3.9830005 -0.67226636 -0.62755966 -0.91012466 8.601696 -4.968398 -2.9087489 4.608405 4.50715 4.58959 0.9483031 2.7182522 -5.814721 -1.237391 4.640948 -6.2177253 6.88611 8.352314 -5.7734256 4.8165507 0.5420634 5.8759813 -11.209082 7.7472496 11.830592 -1.0649077 0.2919533 -0.6455295 14.353751 5.6764703 -2.680948 -1.6194316 -0.13485396 4.4783044 9.238009 -9.4888315 -4.464092 7.9150057 -4.0379558 0.18471926 -0.13331552 3.2248719 -8.170896 3.44712 3.462284 1.5340673 10.141652 5.9710736 9.076645 -3.662083 -9.201216 -1.6758158 -5.129723 -1.6586022 0.68977344 -2.022199 13.346767 3.1403236 -7.024363 0.82522917 2.558025 5.762869 5.322227 -1.7148466 -3.3851204 0.8092431 11.936168 11.025069 -3.8577967 -3.1118362 -4.0214944 -2.4096239 -8.111331 4.2602754 2.0219376 0.7204648 -0.5571657 -0.44891793 3.564426 1.2270241 5.8221207 4.4886756 2.9970982 -0.47367793 2.0475156 4.077975 6.1156254 2.1353388 2.179348 0.22721267 -0.3607142 1.6095078 3.5512564 6.5303354 2.8912992 -0.77572 2.5650303 -0.9394534 1.9751787 3.4223156 4.7196426 -0.87741256 -2.2635317 -0.81301993 1.362309 3.760755 -3.255549 -1.3413615 4.377577 -0.49772435 0.5469159 1.8661388 -2.4213462 6.620996 -6.708543 -2.531044 -3.8793123 5.8865967 -2.0988677 5.140963 0.60458004 1.5372508 -1.2357435 0.06432849 1.904487 -1.3854775 2.354581 1.0252242 -7.9722843 -6.5200024 0.26720697 0.81495905 -1.6231389 -1.3964164 5.008629 -1.4828497 -1.8246117 -1.3941312 -3.4778743 -0.38220966 5.856496 1.6954321 -2.4232657 5.024689 1.2490339 1.0238097 2.506457 -4.022142 -1.3173976 2.1108775 -2.4373627 -4.4377775 0.6178026 -0.07731865 0.4208219 -1.0164278 4.547711 1.5852083 6.770555 -4.3145695 1.9878111 0.69709706 -2.7048109 1.9588464 7.368311 7.1137342 -2.6830478 -2.8818917 1.1480024 2.6513984 -2.769277 1.7148414 2.847775 1.4963608 5.6659636 -4.5052347 -4.363033 1.1605475 6.7584443 1.8050562 6.6528387 -7.561998 11.5467 -4.477031 -1.838002 -12.005554 -2.0243235 -2.2526119 6.2532125 4.3813396	N-acetyl-alpha-neuraminic acid is n-Acetylneuraminic acid with alpha configuration at the anomeric centre. It has a role as an epitope. It derives from an alpha-neuraminic acid. It is a conjugate acid of a N-acetyl-alpha-neuraminate.
9570	-0.63438666 6.77552 1.5927505 -1.6188025 3.4055147 -10.572113 -5.520617 3.6433356 5.4136753 4.3539934 3.7755182 -8.938506 -3.714272 10.600592 4.9788804 -1.2508299 2.539617 -3.1754055 -15.908219 5.905938 -6.4521637 -5.2852774 -9.957067 -4.1711893 -5.8330936 1.727528 -1.9850198 5.5808306 0.6742063 -6.558076 2.6822453 1.6487042 2.4185803 4.380355 9.852689 -0.3025664 -0.76561236 5.930547 3.9485683 -2.8501647 -4.993276 0.28371698 -1.3734498 0.7534533 -4.1783295 -0.8785269 2.8620315 1.2307256 0.9984586 7.261128 5.6230903 -3.0447655 5.0716233 3.7036023 6.5258408 -1.3486254 -0.9657639 -0.31147873 -3.40865 -3.5584779 -0.67907417 -4.575611 2.737787 3.4569092 -4.4597187 -1.3796828 0.08246189 2.2012894 -1.8075186 0.272281 -0.5451397 0.89336616 -5.5773892 0.5982205 -1.6286927 0.07175912 -6.9732623 5.5553565 1.651111 2.0639958 -2.2095053 -2.6616855 1.2535841 4.765932 0.38308156 0.76441437 5.7156305 0.6594097 4.116169 -5.641225 -2.0640078 -2.535448 1.764533 -0.8911158 -0.7420138 -1.771304 2.352665 1.4652035 -0.66871 -1.0874969 0.9214554 0.27749228 -5.9314256 1.489937 4.997671 0.004275851 2.7523048 1.6165607 0.7172295 6.548703 -4.5427685 0.77690035 -1.6799712 -4.1973886 7.4056025 -4.501364 -0.14391562 2.7083333 8.848187 5.942893 7.2530627 -0.48794687 -10.220275 -0.9424021 6.5090237 -7.8021026 13.4463215 3.5643935 -3.330262 5.8965936 1.561064 1.8292714 -7.8008966 8.890586 12.628688 2.7573824 2.1153333 -2.459793 9.281133 9.3511095 -1.2859492 -1.1232179 4.3424115 5.776544 10.965434 -4.3346934 -4.431382 9.995598 -10.868939 1.5765922 6.7538595 -0.023913175 -10.984367 1.6486288 -2.358978 0.13613853 7.8764772 6.147871 9.126677 -5.275239 -5.0059247 -0.21214965 -8.564002 -3.2043796 2.229638 -5.3445272 15.788632 4.8764787 -2.331991 -1.0547147 1.7041595 -0.6130448 7.1195655 -4.451951 2.0666432 -1.2706466 3.9856722 0.6360198 1.1902194 1.6118292 -1.514679 -0.16014242 -0.612033 -3.0296059 6.1734824 -3.142363 -1.5452533 -3.0605342 -0.9359118 -3.3489935 9.337086 -0.4511573 -1.1074818 -0.8739342 -2.319644 2.1482353 -3.9727755 -3.7314198 1.4117256 -1.1362848 3.430456 -3.122871 3.554007 6.6168537 0.5818411 1.7425337 0.3077111 -4.413136 4.4993863 4.270575 1.529991 3.3790054 -0.07306094 5.563379 -0.07847783 8.308647 1.4875969 4.2633314 0.20877253 -3.1767306 -0.2620806 -10.759481 -2.944571 1.6727576 -5.0375686 -4.854803 -0.49405995 -3.7420032 3.969744 -3.3798509 -0.8149434 3.9302478 0.61410844 -0.9763279 -0.98581886 1.8607779 5.364436 0.55631906 -1.5857003 -2.0366325 0.11948289 -4.8768196 -2.9573362 -0.8927109 3.707275 0.8786721 2.7861974 -3.6220052 -2.2779014 -2.8321593 4.147365 4.2198305 2.8226814 -0.10091895 1.180619 4.4376483 0.16862871 -10.205866 -4.116335 -2.3454895 -3.7338247 -2.8177984 -2.0320625 2.5110307 -1.1395222 -1.4824963 2.5614328 2.1561186 2.6873589 1.9400716 1.3396484 1.6360519 3.90706 2.297982 11.38509 1.0643427 3.2573445 -2.2279837 0.37811428 1.1882877 0.36779147 -3.987756 -0.23995835 0.7938683 4.180799 -5.3318915 -1.4826167 -4.408314 3.9647522 -1.5609286 4.1774764 0.6880222 7.4221635 -3.1969628 1.5532371 -5.9194384 -0.63645107 1.5129215 0.82297826 1.1326038	6-methylthioinosine is a thiopurine that is inosine in which the aromatic hydroxy group is replaced by a methylsulfanediyl group. It is a purine ribonucleoside and a thiopurine.
67425	0.9166019 3.8389752 -0.48522443 -3.0332894 5.6137896 0.07175729 -6.6238947 2.52124 -11.27247 8.114793 8.070639 -8.383201 1.9998884 2.334594 3.2731752 -7.3160076 2.727877 0.007470418 -13.800839 5.497067 -5.2669325 -4.785541 -2.4971316 -12.627025 -3.4813297 7.444478 -2.0663872 9.607397 -1.9737844 -11.352584 2.8676636 -2.0525568 -6.5662556 8.610583 5.6185474 4.6309247 -3.2340524 16.752878 -0.30003732 -0.4878158 -3.9984396 -2.850258 -5.0348434 -8.000997 -0.83515906 0.28221297 3.4190419 -5.3427663 0.9470017 7.1507816 9.222893 -3.1822865 5.2107115 6.0390143 1.4309837 -4.2134466 2.9753308 -5.089395 -4.772685 -3.1764872 -3.7486966 -5.311376 1.5263839 11.989588 5.5329523 1.380504 1.7620617 -7.6150146 -0.30254585 5.6602106 -1.5570452 -4.796086 -6.8699155 5.951938 -4.386403 1.2234606 0.5774611 7.069283 8.6422615 3.1984081 -1.0582955 0.27988562 -0.748693 2.865257 1.5155632 -1.753351 5.3083673 3.703067 14.888268 -0.30039555 -0.3494053 4.4251647 0.09638736 -2.6157823 0.40928906 3.0431108 1.1751956 -1.8639231 9.102313 6.252784 0.47686756 -3.7046623 -4.1565824 -0.33789432 -6.182771 6.678014 6.32777 -3.7456334 -1.3157774 11.296175 -7.9002366 0.28998208 -14.97413 -3.5713086 5.7034893 0.61300546 -0.59899974 9.72195 -1.2794209 8.536194 10.384716 -0.25510123 -6.3405623 -0.61452156 8.818947 -18.098713 12.786826 7.6827474 1.216227 9.442582 15.893881 -8.433795 -11.821298 12.58566 10.074412 6.6501527 1.7329365 -1.2448328 10.043355 2.567197 -10.755603 2.9712803 -4.133106 -0.17545481 6.905837 -12.977098 0.6941791 5.330775 -5.654278 5.020714 4.55911 -2.8909638 -10.300318 4.718425 -5.161181 -1.1070967 7.8959446 3.5154035 11.251951 -4.8596187 -8.721308 -1.2208538 -11.378069 -3.1180027 13.054096 -0.028740896 9.238358 13.0582485 -7.0653524 5.1979895 8.398945 6.0245028 6.411565 2.492319 0.7424202 -5.7384224 13.588093 7.6184683 -16.397577 -7.851382 3.6407757 4.364334 -8.899936 -1.5764662 5.6930857 1.2181305 -5.921024 10.136736 -0.56531715 3.648612 1.5556408 4.246072 -3.6255918 5.039979 1.3905718 -3.3710454 -0.02283594 2.4064963 1.9502292 3.6426036 -0.10745522 -6.910021 -0.03685516 3.6246338 1.0848858 -4.775109 -1.2360604 1.9090608 -3.6571615 4.4597597 -8.3529 6.467099 10.979404 -4.622647 7.2751226 2.5823565 -5.4163384 3.4788547 1.9557012 -1.9782903 -0.8045343 -4.063153 -7.2285833 2.822179 -14.6869135 -1.1100304 4.700859 0.038829364 3.29317 -3.3015642 2.2633612 6.7726693 -2.3927891 -7.339556 2.746334 6.539053 1.6715357 -1.6565062 -0.28347722 1.3740634 2.3913126 2.4565039 5.3364224 -1.3789035 -0.25997236 -3.5897486 7.1767178 -1.7704855 -5.314825 6.894135 3.8424945 0.5418452 9.833526 1.5418059 -4.320015 -5.170427 3.1452084 -6.6026387 -1.1617427 -7.040472 5.0851345 -2.1286495 -5.0523047 -3.3359292 7.1343174 4.0745144 1.5366116 -2.343403 5.9013987 4.675234 0.6810536 -5.4007435 7.673413 1.7285756 14.533727 -0.5572017 -4.0898542 -0.7596273 7.0576406 -3.7715552 -7.384698 -7.296601 -5.983972 3.3162513 9.079783 3.6759162 10.767277 -4.549122 4.111198 1.546334 3.0400915 5.844516 8.831791 -3.8947349 7.7685885 -10.618564 2.9359994 6.8496585 4.171151 6.246562	Gallamine is a tertiary amine non-depolarising muscle relaxant whose structure comprises a core benzene molecule substituted at each of C-1, C-2 and C-3 by an N,N-diethyl-2-(ethylamino)ethoxy group. It has a role as a muscle relaxant, a cholinergic antagonist and a drug allergen.
8427	-3.127945 3.175817 -1.8538817 -2.2932162 0.27156243 -5.0836887 -4.8874855 -0.36753494 -1.1239085 -2.1272616 4.5390167 -4.251894 0.30478114 3.128997 0.78137046 0.8742111 -0.037983738 -0.5301354 -9.052499 4.414899 -4.6757307 -2.602286 1.3147856 -4.730012 -1.2097604 -0.23263623 -1.068078 5.1030126 -0.08680147 -2.6918077 -0.56185 -2.8335903 3.9272354 4.797068 0.37770003 4.7174478 1.5446955 1.2646294 0.56513023 0.2332137 -2.6000655 0.2761852 -0.40189832 -4.544552 -1.9372642 -3.2984836 4.286128 -3.7771308 -0.5099602 3.2628639 4.155034 1.2331427 3.4289525 2.005465 1.9847018 1.8169715 -2.4454787 -0.84532696 -3.3205602 -0.86340415 -1.4346823 -0.38818145 0.8853063 4.2642994 -1.9116125 1.601481 2.5314505 1.9505343 -0.23517478 1.9393411 1.377538 4.566669 -0.72761023 -0.5995048 -2.5587914 -0.52881604 -2.2782106 3.7340832 4.828448 5.5301275 0.7604694 -2.2139049 -0.5109695 -0.44164732 -0.217712 -2.5180697 -1.5806369 1.6692308 6.5864625 0.1630782 -1.7681961 -4.5350933 0.4161455 2.8765717 0.4739452 2.9317374 -0.72524655 1.2280054 -4.619634 0.47832122 1.8373693 -1.6006199 -4.1666865 -2.3020172 0.47233164 0.39024186 -1.1933702 -1.0444373 -0.108852655 1.5291486 -1.2337906 -5.071212 -2.7024662 -1.9158556 1.6404334 -1.7912228 1.8413197 2.7083778 -0.8732049 2.3815994 1.7301614 -2.8999333 -3.2839332 -1.7629138 2.7902825 -3.033294 4.7434278 3.5995028 -1.1728497 -0.16933265 2.869072 -0.90044403 -6.395001 3.8650951 4.919557 2.8256965 -1.1883584 -1.762941 4.130042 1.6588032 -0.80082345 -0.28389436 -0.36472988 0.49030304 5.935509 -7.675788 -2.4554787 2.5549002 -3.6065836 0.16041167 3.2403898 -2.2611206 -5.7449236 1.4733571 2.042153 0.6002464 4.762302 -0.36818743 -0.4478827 -3.23048 -1.2582072 -0.8285318 -2.9993858 -2.095016 1.4100186 -3.518715 8.78408 3.4736295 -3.2251763 -1.2928101 -0.968937 0.7384204 4.548461 -1.5084285 2.1373308 -3.5190988 4.389822 -0.5029071 -4.246321 -1.6164322 3.3538356 0.15840924 -3.8778758 -0.6666181 4.1533093 1.5576545 -4.780953 2.2665057 -0.119008705 0.64056313 5.826922 0.93592507 0.78079987 -2.2935135 -2.2286968 -1.614092 2.3815086 -1.8716679 -0.7243949 -1.8707329 0.830076 -3.6531186 2.5943344 2.034543 0.39530194 0.58434963 -0.6309569 -0.82584685 3.1205857 0.8858142 -2.479304 2.9948814 0.96454555 0.6749102 3.5887067 0.9007069 -3.0538383 0.9648792 0.27283508 -0.066625565 2.5648844 -5.0913596 -4.6466107 -0.05744709 -3.5585809 -0.074891515 1.9630269 -3.1972415 0.7505942 -0.4487818 3.0285838 6.2729926 0.5374579 -0.8605113 -0.6524453 0.29546 0.55528545 1.1226745 -2.150308 2.2234616 -0.6443926 -2.1176884 0.016372323 1.923218 -0.90508497 -1.634773 2.5004137 -0.050161585 -4.0880733 -0.06719301 1.1481137 3.0514011 2.0978272 -1.0645154 -4.156863 -1.5134907 2.1021693 -0.8711272 1.4739233 -1.5171709 -0.40278566 -0.19394973 -1.5670393 2.486199 -3.2626874 -0.9768976 -0.3557365 0.4736814 0.7438901 0.906838 2.0844402 -3.4325325 0.8063809 4.98712 7.615471 -2.8687837 1.3820537 3.3559299 -1.2314904 -0.37563998 -6.1480436 -3.688095 -2.5257742 4.3037124 2.249778 0.68872005 2.0736322 -1.425955 2.0114784 -1.4263288 2.5137086 1.5752068 2.888975 -5.2274103 2.2118876 -1.1295642 -0.37352538 1.80995 1.0644592 1.7966048	2-(2,4-dichlorophenoxy)propanoic acid is an aromatic ether that is 2-hydroxypropanoic acid in which the hydroxy group at position 2 has been converted to its 2,4-dichlorophenyl ether. It is a monocarboxylic acid, an aromatic ether and a dichlorobenzene.
763	-0.21269912 2.2459679 -3.1820157 -1.0614954 0.4936511 -3.7585855 -3.0546963 0.8465927 -2.8625982 3.278225 1.0882227 -4.9509606 0.3200975 -2.0312119 -0.75859743 -1.9945718 1.3692012 -1.579027 -5.565327 1.6848211 -0.57817817 -0.5672122 -0.78350914 -2.262646 -0.20675693 0.33330643 -0.46765435 2.0371432 -2.357678 -3.3389435 -1.0320041 0.37055808 0.4395324 2.9093208 1.0325224 0.3061213 -2.9272022 1.6294975 1.5531452 2.5472867 -2.8672693 1.3061888 -1.5515398 0.16638753 -3.7684155 -0.56589663 -0.6864854 -0.5971578 -1.852622 1.529593 0.63978684 0.5017721 0.378322 1.6455821 0.9037862 0.41450256 -0.9307262 -0.8890807 -1.3024803 -2.1256099 1.621579 -1.8770742 1.8376203 1.2791479 -1.8309921 1.8019664 2.0105617 1.7271521 -1.0747578 1.1614999 2.7600877 1.7863326 -3.891774 -0.35600448 -1.1622069 -1.6783689 -1.005143 -0.19315553 1.015948 3.7475913 -1.8719479 -2.7669158 -4.005397 3.4252973 0.9444118 -1.4486215 -0.6343113 1.496308 1.8282162 0.0023488998 -1.1187831 0.71208054 -1.4766327 1.6930286 -0.74183625 -0.225104 -0.46628267 -2.5093477 -0.1923396 0.600353 1.7843487 0.35676616 -2.2950644 -0.9398581 0.89608794 -1.0203424 0.7613162 0.057387594 -0.55304307 1.2917076 -1.5035491 0.8002559 -1.9622265 0.32959965 2.202706 -1.5910387 2.3097908 0.7430037 -0.27338165 1.8570414 0.36244693 -0.9873286 -1.2683274 -0.046121225 -0.67715615 -1.0275109 2.5709443 3.479657 0.6152523 0.5880285 2.945535 -0.5396066 -0.60152596 2.162907 0.6360768 -1.6937345 -0.90002865 0.8201974 4.4903665 0.29851997 -0.4934755 -1.5500596 0.64506173 0.98181665 3.6151488 -2.6515641 -2.2587671 3.3897 -3.1903088 0.46353072 1.4551096 -0.1774058 -0.38160133 -0.21136343 0.49914873 0.83544844 3.1211016 2.386382 2.635633 -0.6564976 -3.4716349 -0.61612517 -0.28341237 -1.3130503 1.3369509 -2.0790741 4.9269776 1.5539186 -1.0037006 -0.9554223 -1.4024038 1.2840391 1.8557074 0.50489485 0.69288635 -0.98879033 3.3118713 2.130303 -2.220254 -3.6506853 1.3889936 -1.4962102 -2.3860223 -1.0689312 2.3324628 1.4002509 -1.5886128 -1.4245741 2.196905 1.7287724 5.0506496 2.509943 0.73708016 -0.26918203 -3.433863 1.719456 2.416304 1.0947396 1.7710608 -0.9747099 -2.911926 -2.364913 -0.04471633 2.1059499 -0.43604645 -0.9837261 1.4454598 1.5376353 1.9787008 1.7099239 -0.389287 1.9470632 0.60432017 -1.6762561 2.4564066 0.6692213 -1.5453005 -0.75243735 2.1242356 0.33507535 -0.22720149 -0.8835758 -1.2620362 2.0244868 -3.6685128 1.2927237 -1.4153063 -1.5076871 -3.1864805 1.3239666 -0.75780606 0.18913466 -2.7253277 0.026535898 -0.124490716 2.7063744 2.2102363 -0.7316521 -0.14944926 -1.1711142 1.2563888 0.41587475 -0.7611984 1.1615658 -0.4997168 -2.4697337 1.2562518 -0.07597518 0.36765277 1.1661763 2.9300463 -0.77903503 -1.9898881 2.3844812 0.5357633 2.5467227 1.5956827 -2.8080132 0.18773714 -1.3116527 1.075963 -2.5950572 -0.60223526 -1.2107095 0.7635982 0.31803632 0.74137276 2.3532832 1.1381147 -0.32781032 -3.375243 0.74312544 2.116787 1.4023093 0.08883957 0.21442273 -0.34960365 0.11851283 -0.38022438 0.081751585 -1.1406262 -2.2884817 0.863691 -1.9069282 1.6054156 -1.7287647 1.2196444 -0.13320746 0.12740244 -1.3781903 2.798614 -2.46578 1.0313865 -0.72756004 0.28098375 -2.567209 0.9980774 0.88885385 2.3982322 2.5609474	Guanidinoacetic acid is the N-amidino derivative of glycine. It has a role as a human metabolite, a mouse metabolite, a nutraceutical, a rat metabolite and a bacterial metabolite. It is a conjugate acid of a guanidinoacetate. It is a tautomer of a guanidinoacetic acid zwitterion.
439361	0.36429328 4.4238143 -0.06582273 -1.6959896 -5.3650274 -9.372806 -2.5043738 1.7675704 -0.15642896 5.4186726 1.6900042 -4.4453726 0.9357661 -0.13725464 2.3849752 -1.8009517 3.1772928 -0.9098711 -8.3384905 4.5902905 -4.431351 -8.506118 -3.180464 -3.678737 -3.0781841 0.7165293 1.6190078 5.5359015 -1.9403158 -5.9125648 -1.9060968 -3.9705365 0.8283817 6.239003 4.241234 2.8110962 -1.2235754 5.7153416 1.5155752 4.5710297 -3.1471682 3.856917 3.930464 -3.1032255 -3.5465214 -1.2092202 0.91943604 0.33883297 -3.0653791 4.1615486 7.473742 -0.8019464 2.6820545 2.6653018 3.6971133 3.3281147 0.1427378 0.59998566 -0.63828135 -1.8026097 3.7352948 -5.0819893 -0.22761738 5.524563 -5.5139985 1.7969747 3.7031872 3.0652292 1.6874137 0.79192245 0.99213517 5.2336698 -7.1199436 -0.33442873 -0.7128507 -2.8013732 -3.3351967 2.5913448 0.30475003 6.1195006 -4.086838 -3.4360993 -0.9159753 4.513078 3.9360237 -6.495689 -0.6425811 1.2242008 3.7320967 -0.30932528 0.5674733 -0.83336574 0.7833199 3.6333013 -0.75810796 2.9367516 1.5161549 -2.3434124 -5.896934 -3.1054327 1.3913912 -2.5360103 -5.0220094 -3.1988301 1.4357237 -1.1091257 -2.123034 -3.3469255 -2.310243 4.420728 -0.5649201 -2.6433177 -3.4648 0.31315237 4.1930428 -0.74425113 1.8529 3.0171983 3.589889 2.7561269 0.33506364 -0.27546623 -3.6577094 -1.9712903 2.7537282 -4.9681 8.519076 5.6834126 -2.6438932 3.3988845 4.511576 2.8905015 -7.809061 3.9673715 7.9607134 2.0751953 -1.0484847 1.4522281 8.594118 3.0546398 -1.052101 -0.9772349 -1.976042 4.0993485 8.059699 -8.788141 -3.2812448 2.7172472 -1.2813909 1.6146965 0.5626624 -1.9811264 -7.1743903 1.0325993 1.1230655 2.153743 7.0148144 4.0767145 5.093042 -2.2213283 -6.84967 0.96010035 -1.0517117 -3.6463432 -0.45856357 -4.735633 10.585503 5.0061016 -7.9421916 -0.13051309 -0.42759547 5.264681 3.2734914 1.3238692 1.0062394 -1.7225828 6.331589 6.217221 -3.7100744 -3.6308508 3.4520996 -1.202181 -7.2157927 0.6824662 4.067722 0.430843 -8.544425 3.184998 1.7439455 2.4327662 7.1951475 4.637755 2.2151322 -2.3034396 -0.576469 0.18010016 8.139473 1.9655013 1.2820573 0.24130183 -4.184034 -2.152623 2.3174107 5.989732 -1.0015696 -0.71082413 5.186755 -0.874147 4.622435 4.7798367 1.1841624 1.5293496 0.55163115 -2.3229015 5.175673 0.536606 -5.8426757 -1.6343137 4.9119277 -0.64009815 1.5048655 0.63006127 -4.2320046 2.4357693 -7.899205 -0.4901216 -2.1504579 4.017169 -1.347743 3.2675316 4.0662656 6.059104 -2.5279965 -4.2477455 1.4632661 1.5789225 3.536719 -1.2759717 -5.4566326 -4.771872 -0.4085312 1.0564588 -2.6145308 0.98429805 -0.58199203 -6.0178285 -2.1021674 -0.79773223 -6.7791424 -3.3409371 5.1946163 2.7019958 -2.062204 2.0962965 0.50207514 1.6316382 3.2299318 -2.591256 1.5997947 -0.84389114 -1.8262801 -4.322136 -2.3568487 -0.8897422 -2.240068 -0.61969626 2.332723 -1.6785563 2.5740466 -2.9411669 0.18984784 1.3143961 -0.6588042 4.394258 5.778061 -1.2805278 -1.3253739 -0.20784725 -1.4258283 -1.5398753 -4.3517513 0.70299304 0.16773759 1.6602188 2.718882 -1.3573189 -0.889708 1.7842468 1.6048007 0.5511812 6.5260224 -2.57716 6.4578724 -3.6120937 -1.8178298 -6.7768145 2.1266975 -2.318457 3.8087015 4.092564	D-prephenyl lactate is a carboxylic acid having D-lactic acid as the carboxylic acid component and a 3-hydroxycyclohexa-1,4-diene as the alcohol component. It is an oxo dicarboxylic acid and a lactate ester. It derives from a (R)-lactic acid.
53480857	8.5210495 17.731892 4.605557 -12.159475 3.0535672 -12.918165 -11.234654 8.130451 -15.1861105 12.371266 22.589046 -14.367436 7.1425967 -0.14202607 0.16520296 -6.7458286 5.529204 14.68009 -25.190863 3.3926785 -6.6786327 -4.337863 0.18175216 -23.24027 -10.566393 12.9027405 0.66203034 23.786678 -12.316271 -12.75125 1.317995 -10.143023 -6.753205 10.474894 25.16884 13.780894 -5.0274663 25.676666 -2.6011589 10.322286 -0.08695057 -19.87333 -5.5467844 -7.29048 -21.827944 3.4719987 -1.8588383 5.8070955 -4.046402 10.535919 18.644075 10.199437 15.011154 12.150527 9.027945 -16.429213 -0.11859495 -1.1177199 -1.1128957 -11.012319 -2.0107207 -21.900583 2.423557 29.167204 9.489504 2.7683744 2.5271735 -3.4500036 11.952328 -12.494351 5.154549 -2.613998 -12.364923 9.802992 -3.8594766 6.9563346 -7.742584 19.040825 7.8526783 6.0348763 -11.787611 -0.20320004 3.6749527 19.72004 3.4008152 -1.0755218 4.762639 4.538267 27.922401 -17.817787 4.5393534 9.171966 16.412947 -5.8435254 -5.1719193 -2.642197 3.939858 -1.6421655 11.437354 13.248999 12.758725 8.861541 -11.753822 -2.6367943 -19.18913 10.6589155 3.7414756 0.672339 10.093157 20.800528 -12.191247 5.4884286 -23.11798 -6.7805743 1.7633523 3.405614 -14.007587 11.2621765 15.555696 19.13296 30.180803 4.2738748 -5.8333554 0.7863913 16.566431 -40.393044 21.87424 29.147295 -4.240307 22.539227 24.245869 -16.741804 -10.311629 10.566397 20.009659 -7.816206 9.332052 3.7905173 27.964981 7.5680904 -9.867171 0.9806943 3.678462 10.017422 23.764008 -34.145805 -9.389803 27.460342 -20.8803 0.70869005 4.541978 -0.46991703 -19.629944 4.9724545 -9.340967 8.160521 8.043907 24.09389 33.863876 -6.0757265 -23.391827 8.5347805 -11.19675 -13.42696 20.131859 1.5545169 11.556239 21.38478 -10.4499445 14.630136 7.8074546 18.612907 -1.5856906 3.5157409 -3.2111208 0.6409817 31.049767 7.654741 -19.539528 -18.763155 0.5489291 5.171093 -9.838819 -0.56572187 17.634356 8.835488 -4.4016204 -2.1957371 11.244764 15.307616 5.246641 28.184084 -0.4848037 -4.0122037 2.1073883 9.084728 8.744047 11.454612 10.32762 5.235229 -9.902172 0.2019126 8.148945 4.222997 9.068148 -11.586391 0.5900862 -6.2607894 3.0867028 -0.2337944 -10.490586 1.4333094 12.955701 -20.348576 2.6465025 -4.0596504 -4.1211 -8.83776 19.22345 -8.1741495 -9.551199 16.579908 -12.29677 9.940954 -38.79466 6.5849586 -17.009127 -2.9768593 -11.005942 12.831216 7.794437 6.797218 -6.9589486 -11.912006 4.6116014 1.4649295 27.019402 -3.8433504 -15.142713 -7.144835 -3.075723 -3.5857534 6.770057 -6.4044914 5.445802 8.729234 -0.5702417 -3.0564575 -7.1332498 23.75969 15.798432 0.5341335 -1.1820931 2.628034 7.763433 -8.363621 16.491121 -15.567449 -17.388456 -9.692207 8.347939 -10.964831 -4.298281 -10.500563 13.412286 0.4500769 9.511596 -10.682896 17.470291 -7.2471137 -11.857096 -4.4372168 2.8293989 1.3639145 1.6592997 30.563251 -5.6711216 -7.3538847 17.505192 -8.516975 -10.088666 3.4027722 -10.703133 -0.88434416 18.9892 12.503643 4.788672 -10.097701 13.816941 12.902759 13.411316 3.7747269 13.02888 -2.9965816 12.010822 -8.717839 5.8108406 2.269412 3.7828135 8.524988	1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
56927986	-0.5481745 -0.587754 -0.020596981 -0.52047646 0.49831045 -2.39264 -1.3186288 1.4780881 -0.49380574 1.5315354 3.8876834 -2.4242513 -1.103096 0.9681176 1.0103575 -2.8534808 -1.3757252 -0.52164984 -3.3635428 1.0838592 -3.9056146 -1.2232724 -1.1476263 -1.3025972 0.15603313 -0.25094864 -0.09210728 1.1966395 -2.734033 -1.2960113 -0.89009154 -2.1826172 -1.3308696 3.0648715 1.4724826 1.3888543 -1.167843 2.396533 -0.009381995 -0.7881884 -0.3756345 -1.8142401 0.18847561 0.7266301 -1.9940742 0.752278 2.5068324 -0.81057954 -1.0616752 2.9610472 1.9125755 0.31144923 2.9181552 2.00172 -0.6305637 0.67683476 -0.864738 -0.41360664 -1.950507 -1.311588 1.2581524 -0.6122593 0.6566622 0.53214043 -1.8539721 0.44634548 0.83385384 0.13822885 0.77233726 0.19952014 0.43367323 -1.2550157 -0.98478127 -0.6596075 -1.4408333 -1.5428516 -2.2757945 1.9239802 2.3157678 3.1178164 0.3312533 -1.1170133 -1.266471 1.9709485 -0.1897245 -1.050133 -0.5442579 1.7470671 2.3213265 1.1331776 -0.08185026 0.7549276 -1.9669522 0.52059156 -1.1629483 1.0166833 3.021459 -0.5481822 0.06796176 0.7390568 -1.8326638 0.624671 -2.0036178 1.2345295 -0.3980769 0.18059474 -0.064493194 -1.7757096 0.7135347 0.8101445 -4.8055468 -0.29485568 0.051188603 -0.946992 1.7612331 0.891513 0.9809425 0.49809474 -0.16937585 3.1741095 3.3895688 -0.17831576 -2.2251267 -2.2025688 1.1290736 -1.5916822 3.2351818 -0.08075105 1.0282729 1.4998283 2.0312629 -0.83742607 -0.63933855 1.7823333 -0.14580978 -0.022747606 3.1738408 -0.81742525 2.170774 1.605207 -2.1300054 -0.2170971 0.055046864 0.21108086 3.441763 -0.39837795 -1.0419519 2.862135 -0.52336055 -0.17579973 1.0671808 -0.77456146 -0.52903306 -1.8300139 0.5941638 0.06766207 1.4140322 -0.11590501 1.4095368 0.5204634 -1.3330417 0.3826366 -2.375299 0.5077578 1.3841407 -1.9494148 1.5124196 0.99340767 -3.3715532 0.7896652 2.7139595 2.507578 1.0702908 -0.11645001 -0.10382973 0.05154649 3.249568 3.1208777 -0.17595291 -2.4720902 0.39035353 3.2675054 -0.93276083 0.1144673 0.55063856 0.7522173 -0.7722505 1.2162535 1.6265148 1.26687 2.1648724 3.7520423 0.4736679 1.315212 -1.4169238 -1.6920968 1.2378751 0.79164875 0.26163423 0.3328928 -1.8848625 -2.868903 2.5326555 3.0846782 -0.09305877 1.3507928 -0.06884627 0.84437525 1.216508 2.8288515 -2.6431863 0.10164049 -0.5540537 -0.16088858 0.7553262 -0.18010595 -0.18454367 -0.8006668 -1.3868588 -0.560201 -1.330513 0.036272094 -2.1411777 0.96303463 -1.1133838 -1.9381852 0.25790766 0.4403379 0.17304346 0.97237855 -0.17665783 2.9082458 -0.4672497 0.56769323 0.8997012 0.08356712 1.8646853 0.09660436 -0.93457305 0.14015286 1.2184489 -0.24740067 0.08252548 -0.11183811 -0.6223662 0.17608908 2.2675788 -0.0449498 -2.07994 0.15137485 0.30008447 1.1516213 1.453955 0.30558425 -1.2436444 -0.849614 0.3762521 -2.241416 1.240011 -1.1022911 1.5482404 -0.39348602 0.48500258 0.0021464527 0.6322669 -0.9954975 0.4840887 1.2651005 1.7922641 2.3122487 0.63761157 -1.4418306 0.8084575 3.0165408 3.3598223 -1.3215485 1.247637 -0.40906805 1.4134669 -1.2844651 -1.9234397 -1.2138431 -2.2389321 2.09372 4.6034117 -1.9218732 1.656773 -0.3639105 2.8071458 1.2484899 4.543064 -0.8553982 2.471616 -1.7890059 -0.29384395 -2.6019506 -1.3518513 0.6474422 2.299549 0.8504122	Ethylammonium methanesulfonate is an organoammonium salt resulting from the mixing of equimolar amounts of methanesulfonic acid and ethylamine. It contains an ethylaminium.
6844	-1.9232647 3.3062162 -2.2248526 -1.5859947 0.4537692 -5.4288073 -3.854989 3.0393412 -1.7679136 1.3696237 2.9791157 -3.784591 0.2948894 4.098295 3.3998017 -0.8304923 2.615546 0.6808178 -6.2903624 3.0433943 -3.0215344 -2.379825 1.0619713 -4.688883 1.9972438 -1.3619798 -0.65048784 4.3642645 -1.9574862 -3.0720587 -1.5033504 -1.6093754 2.6946383 2.34865 -0.32833943 3.7072074 1.924357 1.5634198 0.43748972 1.4236246 -2.0786543 2.5530083 1.3880334 -3.4309163 -1.3150507 -0.8227835 5.0861983 -1.9497832 -1.0898511 2.4430776 4.323704 0.5473479 1.6636891 2.7614558 -1.8640152 -0.7454481 -3.5059114 -3.6211336 -2.823819 -0.32030043 -0.79341453 -0.4635078 -0.6811041 0.8006526 -2.297579 1.907127 -0.35802948 1.1282916 -1.4401029 2.585987 0.95512724 1.3521348 -1.1145678 0.42990625 -1.7057167 -1.6843622 -3.286695 3.8949957 4.380521 5.105628 1.3004646 -3.1327648 0.52511233 -0.15586673 -1.3324807 -1.0581468 -0.38885757 -1.386632 3.9926088 -0.83916134 -0.643825 -4.72484 -0.45115045 1.644754 0.8162999 0.851044 0.3598442 -0.75292546 -5.6381693 -0.3314069 -2.2304108 -2.8045728 -4.045655 -1.8931789 2.9430065 0.11098604 -0.4052602 -3.0877936 1.2129319 -0.8245428 -1.428697 -2.5169058 -2.8660362 -1.3842673 4.451126 -2.4895632 2.5648875 0.7812088 0.8467684 4.6373763 0.7796737 -0.5909745 -3.9357939 -1.3964859 5.4024196 -3.0622008 2.6264117 4.0293074 -0.658962 0.3307809 3.3651326 1.6121101 -5.503742 0.83402574 4.4936147 2.702715 -2.310725 -4.525018 1.2138972 4.135109 -1.4334723 -0.9211012 -1.0288886 3.135394 6.845879 -4.272973 -1.2360862 0.7939294 -4.143963 1.3504794 6.3996916 -3.9182572 -8.583683 1.6744008 -0.9073917 0.57073444 3.2061214 -0.3836441 0.16478746 -5.2507052 -1.14238 -0.8737288 -2.0331903 -1.4903965 3.7596684 -2.9893215 7.5696535 2.570371 -3.0016067 -3.2713227 -0.4128835 -1.1514024 4.701349 -0.85432744 2.3228068 -1.5770781 3.3983402 0.26363742 -4.0110464 0.016091406 5.91528 -1.7050791 -4.8512354 -0.6730215 2.7257526 -0.05644457 -5.1884484 1.3122768 -1.7821742 0.37594154 5.307307 -1.6886743 0.08982046 -1.30424 -4.77142 -1.340672 3.1761453 -0.21704733 -1.3349314 -1.4478658 -0.17387864 -6.563125 1.0397731 2.8580039 -0.10854246 0.5845387 1.9011494 -1.7285787 5.2787366 2.6624029 -1.0889478 4.9446855 0.36337262 0.6624782 4.507497 0.534491 -2.7860363 1.212394 0.3586424 -2.850089 1.113623 -4.330991 -4.970641 -1.7494459 -5.154683 0.3715099 3.610305 -0.0015384406 0.7450919 -2.2600129 2.12504 6.538046 0.30754066 -0.9326814 -2.3295722 0.13244945 -1.7444348 0.10270733 0.5621786 -1.3059409 0.00079938397 -3.336633 -2.5799022 0.65611064 -0.32823586 -2.7179885 2.489365 0.36867082 -3.4410117 1.910564 2.2641087 3.6641634 2.2656467 -0.9506493 -3.1985724 -0.153427 2.7867744 -3.523966 1.3127728 -4.24375 -1.0234121 -2.573405 -3.897031 2.2785084 -4.511619 -1.0035877 -0.7113125 0.90151936 0.84913933 2.7610414 2.666236 -0.6232763 1.3680782 7.061341 6.4898067 -2.5801113 2.250927 3.673992 -0.20058712 -0.7942984 -5.061026 -4.736687 -2.4593391 4.1360383 2.3817017 -3.0512657 3.4285114 -0.8978569 3.015915 -0.2108382 2.2176619 0.22878242 4.287244 -1.6155622 0.9628881 -3.1115289 1.7327744 -0.47173452 1.772532 3.1146002	1-hydroxy-2-naphthoic acid is a naphthoic acid with the carboxy group at position 2 and carrying a hydroxy substituent at the 1-position. It is a xenobiotic metabolite produced by the biodegradation of phenanthrene by microorganisms. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It is a naphthoic acid, a member of naphthols and a hydroxy monocarboxylic acid. It derives from a 2-naphthoic acid. It is a conjugate acid of a 1-hydroxy-2-naphthoate.
439590	-1.0793633 4.3381596 -0.44592792 1.2906071 0.40406585 -9.006747 -0.48149008 -1.6621025 3.9303885 1.9397418 -1.7659682 -3.6639621 -5.224917 3.347759 0.7220512 1.0069523 2.168715 -3.6701322 -11.363014 4.7863297 -2.5497947 -7.1103945 -3.3096209 -1.4367888 -4.0183454 3.5256069 -0.097682625 1.4064286 1.1030712 -2.1461506 0.50397205 0.12676793 2.6129427 5.183105 8.310109 -1.0294945 -3.959239 3.2657883 0.40969446 1.010594 -5.7950273 0.8518518 -0.5751149 1.154461 -2.537732 0.39871615 -1.2002097 2.9245174 -1.7877805 8.76455 1.9208118 -0.97020906 3.353228 -0.6983365 5.7257752 1.4700199 -2.3564057 4.4346547 -1.6888579 -1.9753087 1.8977611 -3.0101657 1.6134616 2.5455976 -3.5694594 -0.2899934 1.2492 4.015882 -2.8542924 -3.1201668 1.0794822 4.033393 -5.1317186 0.061244547 0.65302277 -3.2793236 -5.5602775 5.125392 0.3350518 1.4453033 -3.9084187 -4.369033 -2.7364998 2.3098488 1.8200686 -1.3854063 3.6371465 0.3207788 3.4634683 -1.7029823 -0.39955246 -1.7077076 -1.2426862 1.7538372 -1.0126889 -0.97917247 3.3121479 1.220812 -0.45508012 -1.2194815 5.430211 0.06345176 -5.689711 0.6568997 6.1085124 0.30354452 0.53628606 2.2291331 0.50185794 1.1254715 -3.2376702 2.0729623 1.9778619 -0.8017862 7.4295745 -5.057408 0.30607498 2.6882563 3.9185677 3.5235682 3.0699508 -0.42920804 -6.8500547 -1.0522752 0.7727482 -6.2652483 7.1377797 2.923531 -6.907153 3.1121352 1.0690955 1.8429723 -3.995463 5.2138076 10.4679165 0.4689854 2.7441235 -2.0881035 5.341887 4.5061955 -2.0518956 0.38639838 2.0864267 0.77440864 8.76909 -0.47176483 -4.81467 7.171377 -5.068678 1.569428 4.890886 1.5017246 -2.528827 1.784475 -0.7781849 3.038697 9.443804 2.7206333 6.5877104 -2.8544066 -6.087151 0.09056886 -2.991964 0.51521724 1.7340971 -1.6733756 11.850481 2.4849143 -2.6445374 -1.11669 3.0132964 4.0854936 3.5211809 -1.3074795 0.17209418 1.1913079 3.5216165 3.7414556 -1.171419 -0.78899896 -5.4581804 0.031156385 -4.1934047 -1.8135803 1.4454119 -1.9618741 3.2550611 -5.4711165 2.4791646 -1.1001784 3.0865786 2.3331194 1.4315672 2.353297 -0.75527704 4.3420978 0.26548162 1.0396675 0.630262 -0.16245215 0.4134677 -1.617654 3.0309634 3.729657 2.6409907 -0.021524388 -1.237628 0.91810316 0.7640383 2.9510596 1.124994 1.0503976 -2.8388834 -0.06540547 -1.3973254 3.8721778 -0.4925952 1.0425028 1.6699563 -3.1829956 -0.5635761 -2.9326131 0.70213753 4.7571106 -1.5111899 -5.677081 -5.650529 -1.3882989 1.9183688 1.4205464 0.2632005 1.035272 0.838166 2.81221 -1.7053043 1.0005633 4.731794 -0.019527681 -3.1271503 -1.7375088 -2.8581831 -2.1165264 -1.344715 1.0902262 2.5286436 0.6650956 -0.415968 -2.7700837 -0.010162279 -1.501542 1.1757731 0.64527434 -3.4533143 5.4711914 3.6938055 4.97572 -0.15447094 -7.042474 -1.3196515 2.4932141 -3.5478058 -1.2370882 0.4338979 -0.29966488 1.9336901 -1.5643973 4.820219 2.7272217 3.6235569 0.11047317 -0.38253903 0.8100445 -0.20224765 -0.64065605 5.343952 5.8402343 0.06325458 -3.097337 2.7323358 2.6274211 2.0611453 -3.3406572 1.5774031 -0.66294605 3.30744 -4.5447087 -2.4861608 -1.0961268 3.1832666 1.5432353 1.3501219 -4.861496 7.1890426 -0.3736549 0.7577662 -6.273765 0.3900841 -1.2022841 2.993384 1.0027704	Streptamine is an amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups. It derives from a scyllo-inositol.
62097	1.3206794 2.2049856 0.6224816 -2.3559759 -0.44424683 -0.5581499 -2.4071398 1.2352095 -2.2865083 2.635473 3.3126595 -1.5680134 3.0628738 -2.511198 -0.29731232 -3.6045167 1.1248266 0.7859978 -5.364114 2.068594 -1.463608 -0.60043246 -1.2815571 -4.785515 -1.9511153 1.4656564 0.6573873 3.0285323 -2.3957827 -5.186851 -0.38161385 -1.9225719 -1.3766769 3.7715218 2.7464423 1.3780824 -0.31124455 4.526666 1.4649837 1.9360079 -2.1388984 -1.9357135 -0.1703556 -1.9439512 -3.1991172 -0.7656499 0.83187973 -0.044547275 -1.4514713 1.5634341 4.303478 1.7828283 1.6068958 3.4101644 1.2086072 -1.1914105 2.586861 -0.59491885 -0.24513943 -1.4713204 -0.9241323 -2.703346 0.78146863 4.5615587 0.88656974 1.968056 1.2071398 -1.830331 0.73965424 1.4664568 0.39398706 0.84670794 -3.5236328 1.214532 -2.8497212 0.76969045 -1.9104869 1.7584355 1.2677809 2.8118696 -2.5322175 -0.65079 -0.97994 5.3700523 0.65293527 -1.4010953 0.7384913 1.4325563 5.347068 -1.6578984 -0.16039276 0.24463901 0.03393978 1.5329273 0.4573855 0.49293673 2.1345932 -1.7389138 1.4724863 2.9407592 2.6099987 1.6225849 -1.2448674 0.0019863173 -3.4793758 1.0442085 1.063057 -0.831041 -1.4416014 4.9580555 -2.189653 0.021006629 -3.2821522 -0.9343182 0.23485593 1.2160403 -0.8237336 2.4706483 0.7314682 2.803734 2.9249492 -1.3237534 -1.3170431 -0.54325336 1.5371348 -4.465236 3.466936 3.011412 1.1649193 3.7476716 4.9305196 -3.190366 -2.842073 3.1957607 2.8149278 -0.051360644 0.34654242 0.18306498 5.1623516 1.014005 -1.0025067 0.18642356 0.91203314 1.2636478 4.032218 -5.5662556 -3.1462898 4.2495704 -2.6785212 0.76624405 1.0636687 -1.0419801 -0.7520569 2.0294363 -1.2348202 0.84915906 1.9250398 3.9002795 2.9536996 -0.5737959 -3.9372222 -0.10158582 -2.5920107 -1.5085196 2.4924605 -2.673348 4.5827603 3.9352932 -3.1126614 1.6981521 0.34999037 3.1310215 0.71643263 0.16952191 0.8190401 -0.81531596 5.5568385 1.9602885 -5.297498 -4.0772552 1.6918242 0.74290115 -0.55810004 1.4428682 2.0461874 2.3542047 -2.0377312 1.940175 0.67491454 2.4617028 2.4771402 4.1015515 -0.9402459 -0.4804797 0.11819905 -0.37876216 2.095174 2.4002707 2.8824868 0.067781515 -1.302557 -2.3256834 1.791077 2.4687572 -0.77962005 -2.0158865 0.07347925 0.7089031 0.014990047 1.4217253 -1.5289785 1.4852779 2.8871613 -1.9988841 2.9462175 1.6498291 -3.6398578 1.0444568 3.1422472 2.039832 1.045867 1.9021304 -2.2701077 1.5222874 -5.6820045 1.4372171 -0.8485238 0.4835667 -1.1947012 1.8950086 0.57693684 2.738933 -2.260967 -2.440409 0.63647 1.721074 3.3023567 0.6876216 -1.8301094 0.25562954 2.3268082 -0.86699975 1.0948737 -0.80818594 0.14813775 -0.49692762 2.6317215 -1.7664369 -3.0377488 1.6729509 2.5039341 0.55024296 2.779146 0.25770515 -0.6476416 -0.91555095 2.788212 -2.3509276 -0.15530173 -2.4730697 0.9070331 -1.1687393 -1.6140589 -2.9454467 2.1192818 -0.7425941 1.6077486 0.062420428 3.7676766 -1.8165252 -0.9839233 -1.0614067 2.2472591 3.679151 3.533662 -0.7703459 -1.4465519 0.8659925 1.7151641 -1.4916264 -2.456676 -1.6011231 -3.0745034 0.5625545 4.405852 1.8474879 0.64640105 -1.0514698 1.959074 0.8863318 4.8279624 1.2036538 3.7463386 -0.9814749 2.3204849 -3.467959 1.169653 1.6560577 2.3281074 2.2920754	3-iodoprop-2-yn-1-yl butylcarbamate is a carbamate ester that is carbamic acid in which the nitrogen has been substituted by a butyl group and in which the hydrogen of the carboxy group is replaced by a 1-iodoprop-2-yn-3-yl group. A fungicide, it is used as a preservative and sapstain control chemical in wood products and as a preservative in adhesives, paints, latex paper coating, plastic, water-based inks, metal working fluids, textiles, and numerous consumer products. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a carbamate ester, an organoiodine compound, an acetylenic compound and a carbamate fungicide.
121225983	-0.36825004 4.29009 -1.0475428 -2.1410923 1.3522723 -7.144967 -4.024521 2.7718418 -1.4963939 2.0934815 5.1912146 -4.514978 0.074710466 3.6176016 3.0110838 -2.8993478 0.87585855 0.45632583 -8.318926 3.5035768 -4.781181 -2.4365299 0.27753562 -5.6596007 -0.49627307 -2.0790763 -0.9752341 5.560117 -4.720836 -3.0197878 -1.2028244 -1.4347556 0.64531094 4.0314174 0.90892154 3.7004042 0.040911235 4.669322 -0.58702564 0.2759918 -1.8265418 2.1724217 1.5334843 -2.0249553 -2.7112808 -2.3370185 4.334674 -1.6019764 -1.2925799 5.071316 5.0336514 1.6882896 3.7610233 3.2579951 -0.26356795 -0.054779686 -3.4041257 -2.507676 -2.4948213 -0.817374 0.16056556 -1.7880852 -0.9046138 2.1701922 -1.9506283 2.3628008 0.5710689 -1.6716337 1.7896566 2.390142 1.0668039 -0.07203877 -1.2079645 1.9404017 -2.3387485 -1.9418716 -6.1852484 6.1468077 4.0910063 5.3102283 0.8283522 -3.464447 0.21072708 1.0255859 -0.79643315 -1.8787234 -1.514765 1.1879784 6.967536 -1.5589141 -0.38397455 -2.377697 -1.4795622 2.3925517 1.2758126 -0.17697349 4.380856 -2.5732222 -1.8239353 1.2735718 -2.7940555 -0.33520398 -4.5650516 -0.543597 0.55191684 1.2921363 -0.6893904 -5.063498 0.7472925 3.2927928 -5.0013475 -1.7992358 -2.536882 -1.6339931 3.7549167 -0.6016866 2.598068 2.920598 0.20671004 5.247093 3.032364 -0.5295301 -4.313543 -4.085381 5.021623 -5.27057 6.054609 2.9366655 0.5019037 2.802878 4.395905 -0.7872651 -4.165146 4.2794113 3.5821242 2.8541903 0.6353415 -2.24598 3.0180714 3.8896554 -3.4400637 0.2911288 -1.4600531 0.64039284 8.618407 -5.0518017 -2.4775438 3.6513126 -3.2097769 1.7360873 5.8239837 -2.7769063 -3.1689105 -0.16519147 -1.1041143 1.7313728 3.8787491 1.0629036 4.2677007 -3.1793718 -3.1619852 -0.37257394 -3.9098728 -0.550872 4.0224853 -2.320019 7.628986 3.0534034 -5.5946984 -0.98619103 4.2706747 3.1180964 3.7054758 0.23187773 0.24651477 -0.80412567 6.311031 3.5094004 -4.0035186 -2.4293742 2.446891 2.7499928 -4.8818154 -0.008418889 2.8875523 1.9311409 -3.0543263 1.609221 -0.035716623 1.1776993 4.717808 2.217616 1.6167774 1.0429103 -2.3384519 -3.0728655 4.461499 1.703118 -0.5460764 -0.4313719 -3.28762 -7.017732 2.6551087 4.298947 1.2095114 1.9575363 -0.119390495 0.77317435 3.2042694 4.71336 -3.6642606 1.5150726 0.8607011 -0.91788447 2.9013636 2.3557749 -2.185751 -0.58738923 0.669137 -1.7654736 -0.47650748 -2.3677595 -6.6015234 0.7076201 -5.3678412 -1.0431237 1.9082302 1.6102163 1.5678855 -0.2917243 1.908313 7.015578 0.39250523 -1.8842334 -1.5150313 0.80847055 2.6282146 0.4032709 -3.3816855 -0.9713149 0.7917985 -1.489755 0.03847827 0.32393682 -1.0983182 -1.4956522 4.7714176 -1.055606 -3.3046124 1.265792 1.2193412 3.8101268 2.5761282 -1.0231621 -3.575357 -0.47516656 1.9519211 -3.6551888 0.17599508 -3.3339782 0.23686118 -2.1893578 -1.762373 -0.19038785 -1.6381993 -2.3507166 -1.5774491 1.0271477 0.617678 2.3826587 0.9697982 -2.9981537 1.129368 6.2310257 7.6568213 -0.8239775 0.6384297 -0.12214878 2.652471 -0.4811043 -5.397602 -4.7000794 -3.2755516 4.8306866 5.272925 -2.7440107 4.6426864 -2.3746285 5.1329513 0.97015786 4.508263 0.07052529 6.96494 -2.3738437 1.8225276 -3.8189917 0.19763687 -0.67620766 3.0418303 4.1637244	Propyl 4-hydroxybenzoate sulfate is a benzoate ester that is propyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a benzoate ester. It derives from a 4-hydroxybenzoic acid. It is a conjugate acid of a propyl 4-hydroxybenzoate sulfate(1-).
70698379	-0.028274521 0.5744081 -0.93755317 0.4318537 -3.252883 1.0398798 1.595722 0.65596735 -0.4840587 0.58063424 1.3672128 -0.44822192 1.2521851 -0.22653046 0.5039386 -1.6128728 -0.103619725 -0.8832067 -1.7329757 1.2090095 -1.9975836 -0.87228525 -1.2449732 -0.3415733 -2.0799615 0.0041141137 -0.83370584 0.6812608 -0.12115042 -2.3651404 -1.63438 -0.4862703 0.60603464 1.6825895 1.297654 0.030220583 0.1395404 -0.34889477 1.851074 0.36013618 -0.88909584 -0.27889705 0.64108795 -0.6733484 -0.76391125 0.6323441 1.799271 -1.2071486 -1.6285748 -0.97212994 1.9881883 -0.333272 0.43934757 0.89956063 1.1452101 1.3908129 -0.4486737 -1.3150085 -0.44874954 0.13193353 0.35576242 0.22263819 -0.25503504 0.8988919 -1.4876931 1.2554765 1.1706486 0.46571207 0.17558458 -0.40567812 -0.15384224 0.98777646 -1.2433777 -0.6431435 -0.4989465 -0.2081154 -1.0947189 0.514925 0.3818817 1.061604 -0.6824031 -0.8716993 0.222323 1.2994796 -0.07479626 -0.76237863 0.14359735 -0.52582514 1.3805956 -0.35304186 -0.30781212 -0.6554244 0.018454388 -0.11203535 -0.7884939 0.6462426 2.0497093 -1.0591788 -0.5746165 -0.24035534 0.9471288 -0.69466144 -0.5586896 -0.07424852 0.078496754 -0.47949827 0.7120626 -0.2658705 -0.518371 1.2038068 -0.6162925 0.28156832 -0.47232684 -0.04270093 -0.69315785 1.4750152 -0.16357115 -1.0537462 0.8666514 0.45659262 -0.86751854 -0.5888358 -1.2436755 -0.092533864 -0.7726599 -1.0035512 0.98340553 1.0695914 0.59132373 0.39233935 1.4714699 -1.1380627 -1.7144295 0.14073282 0.56162095 -0.11812269 1.3931874 -0.6541423 1.3473802 0.40243906 0.6110396 1.3291848 -0.06431684 0.9832831 1.8750795 -0.7913868 -1.678491 1.7582444 0.5270719 -0.66176105 0.5086485 -0.44510984 -0.9849026 -0.1852849 -0.077436045 0.36504143 0.56299835 0.3300956 -0.5916141 -0.68981427 0.08964504 0.46796322 -0.76813805 1.0345304 -0.081940316 -2.5968907 2.1015453 1.4418142 -1.8256729 0.80217344 0.11785197 0.130389 0.20974222 0.52459645 0.7894466 -0.4914543 0.90493727 0.46081743 0.9731132 -0.33141074 -0.0038723946 0.27514878 -0.80471605 -0.10841484 -0.8870653 0.8938878 -2.046639 1.4769428 0.5435107 0.16090557 1.5504508 1.8326811 0.7215379 -0.38237768 0.7186862 0.005017437 1.3911073 0.026663197 0.84533197 0.05307933 -0.44975746 -0.7408983 1.6057168 1.6057665 -0.03563287 0.06751917 -0.19266175 -0.68763864 0.15173566 0.8884793 -0.104675286 1.0490212 1.0240511 0.067888066 2.0708358 -0.30953884 -1.0072175 1.3860893 0.5217338 2.1668615 1.5287925 -1.8363208 -0.042121828 0.53588164 -1.9192394 -0.29502857 0.2208781 -1.2623434 -0.1986789 0.13863121 0.92887 1.98051 0.7644123 0.2807239 0.7086591 -0.09821649 -0.8407899 0.77923226 0.6942071 -0.024729818 0.60203904 -2.1088514 -1.4467084 0.65407634 -1.0858359 -0.82062465 1.3644552 0.2713412 -2.075657 -0.95516133 0.41488275 -0.36604217 2.1493077 1.1663483 0.22287583 0.870067 -0.016529948 -0.45944193 0.06609602 -0.9467492 -0.12754646 0.57959753 -1.3461721 0.40175784 -0.06548913 -0.9127269 0.12092258 -0.42587048 1.7283508 -0.23769681 -0.80279696 0.6393338 0.62256396 0.91649663 0.91621727 -1.6644338 1.1511141 1.0106558 0.12971242 -0.9051551 -0.2702102 -0.91617775 -1.5736089 0.91455436 2.2879755 -1.2071419 -1.2260008 0.8010615 0.222283 1.1803493 1.6757268 -0.69790524 0.79169 -1.0323684 1.1695813 -0.039325133 0.26801312 0.827005 -0.05147452 -0.7018452	Methanetelluronate(1-) is a tellurium oxoanion that is the conjugate base of methanetelluronic acid. It is a conjugate base of a methyltelluronic acid.
53477989	5.3527493 12.399315 4.824619 -11.894674 -1.6866693 -9.243877 -9.579571 4.9763494 -13.065034 10.327506 17.760214 -10.572807 6.555861 -1.4873886 0.19152437 -6.319992 6.170273 11.458197 -18.770353 1.6165634 -3.512622 -2.4957151 2.2155468 -17.705297 -6.905041 8.901081 2.0601985 18.584663 -9.484461 -10.743689 1.2649909 -10.12685 -6.17871 8.069648 19.719181 11.417012 -3.7399697 19.149435 -0.961525 10.293892 0.66733414 -15.435013 -3.110263 -5.6896167 -15.96098 3.2344248 -1.9790419 5.9208655 -4.312529 9.934319 14.177572 8.86513 12.137587 9.563279 6.028455 -11.39773 -0.33827814 0.022586271 -0.2274071 -6.9221535 -1.1597915 -17.31948 -0.3120979 22.046787 6.6070285 2.6493042 2.8347015 -2.0048075 9.829987 -10.727247 3.872007 -1.9622505 -8.829991 6.117791 -3.7003932 4.1018977 -5.6162415 14.456031 6.563967 4.3556237 -9.398088 0.2844104 2.7135913 16.207506 4.2278514 -0.51746774 1.7446607 3.4299343 21.004778 -14.371869 4.728188 6.8658204 12.913367 -3.4813156 -2.0796528 -1.9690478 2.0359151 0.8467189 7.066867 8.135567 8.309413 4.1926355 -9.575567 -2.3948832 -15.411047 9.004861 0.73620397 0.70872664 7.0591235 14.173692 -7.905365 4.005798 -18.089167 -6.613315 -0.78603995 3.1801615 -10.982544 11.027981 11.559865 15.286312 22.791365 2.5465627 0.683075 -0.17327712 12.940404 -31.278738 15.539086 23.10682 -4.0169153 17.216875 18.586456 -12.320673 -8.025319 7.139356 15.198341 -5.833613 5.4939 2.9203815 22.197409 6.466054 -8.933288 0.7586558 2.80107 7.476904 17.394506 -27.808971 -7.0496893 18.160616 -15.257007 0.21146199 0.78711987 -1.219692 -16.280113 4.345673 -5.6278067 4.5220428 5.0733705 16.901077 27.207739 -5.4195633 -20.57828 7.4180264 -5.5039577 -11.077383 14.9533415 1.3956375 8.017563 17.304947 -8.849646 12.494462 5.2967257 13.960395 -2.0536683 5.248192 -2.7595236 2.0659044 22.732096 7.510133 -16.534033 -14.468417 1.2278944 3.5839179 -8.319415 1.8980902 12.530967 5.805747 -5.0613513 -0.28502107 8.335731 12.814028 2.8833818 22.03203 -0.04742282 -2.1985755 3.1886303 5.876315 9.187772 9.848123 9.352919 4.93232 -5.4755497 1.5412582 5.4031935 3.1316454 5.5903807 -9.732955 1.3606454 -4.3688226 3.007229 -0.36810347 -8.476407 2.3432374 11.021914 -16.843796 3.654103 -4.290101 -2.9796429 -9.297551 14.85543 -6.742146 -6.7094374 16.045088 -11.075775 9.110581 -30.53985 7.835049 -12.338056 -0.40100983 -9.57309 9.735489 7.904743 3.9172862 -4.8345904 -10.841984 4.571886 1.6199061 20.472784 -3.4396305 -13.038709 -6.7382855 -3.544957 -2.6075487 4.815111 -4.4329357 2.2558904 7.165496 -0.8342134 -0.8567853 -7.1774936 19.70305 13.924539 0.5502169 -2.5752788 1.6325929 7.096465 -8.632691 15.404158 -9.155582 -13.135904 -8.052474 6.5619006 -9.784701 -3.902556 -7.3701982 8.004695 2.0352144 6.600745 -7.566227 14.456475 -5.911032 -8.735844 -5.039872 0.946024 4.63582 0.11308165 23.628363 -4.180455 -2.5957236 13.945469 -7.5823965 -11.221207 6.8043714 -6.551808 0.3886165 14.528501 12.320125 3.244419 -9.108328 12.213453 12.167802 11.427354 3.7818763 11.2737055 -2.3022738 8.6460285 -7.220835 6.5381875 0.7232692 3.135569 6.01026	1-[(9Z)-tetradecenoyl]-2-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-sn-glycerol is a diacylglycerol 34:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-tetradecenoyl and (5Z,8Z,11Z,14Z)-icosatetraenoyl respectively. It is a diacylglycerol 34:5 and a 1,2-diacyl-sn-glycerol. It derives from a myristoleic acid and an arachidonic acid.
5280379	6.2015414 7.0818725 -0.43673474 -1.9000802 -6.1882024 -6.1823397 -4.362014 -3.3229892 3.58313 5.405419 6.2040844 -4.6451287 -1.9634991 9.368065 0.3039053 0.40954238 15.156989 -0.4412285 -9.258011 4.357796 -2.1128724 -10.428266 -7.870663 1.16174 -7.427943 -0.24738221 -1.083618 10.648719 0.266671 -2.9791715 1.7089303 0.30178058 -0.03225419 6.608587 9.921455 -1.5585861 -1.1522313 5.2046466 -2.3043704 -0.05426994 -6.2747927 2.8508377 11.889365 -4.176253 -1.5664157 -3.915073 -0.46451774 -0.9328133 -4.0030403 1.1752539 7.8833046 -3.6838734 2.7309635 2.2329316 1.6746031 11.983416 -2.8080761 7.761023 -0.71334696 -0.9092471 8.448994 -7.2336407 -4.816757 14.183462 -3.259775 -2.6234157 4.59905 5.2268124 2.8259084 -1.6213986 -4.2375402 1.313925 -6.9194474 -1.9718723 4.5046463 -3.9817047 -1.0850232 11.355018 4.4952874 6.734449 -3.0779085 -3.3388538 -0.24079153 10.052728 2.1676178 -7.0581226 3.4540908 -3.090856 10.662622 -3.4880915 4.472229 -1.2007564 -6.357427 2.4062538 -5.4805164 3.9948661 1.3407509 2.627085 -5.7605104 -1.5219542 4.807997 -9.039524 -9.095694 0.8585031 7.795936 5.79881 -4.55669 -6.9813 -4.048161 8.106687 -5.820921 4.5936775 5.7596016 -0.57143635 8.821622 -5.0912437 -1.9238474 -3.693002 7.237226 6.349066 1.0388335 2.0447695 -5.880586 -3.0439777 8.80612 -9.738752 8.71835 2.4956431 -2.7943137 7.620306 -1.4135927 1.2085793 -10.096209 2.8667016 13.818205 4.2928243 4.8752027 3.2259214 9.6262665 6.351554 -2.8180141 -2.134624 2.2230349 3.9354696 2.3718727 -5.4071164 -7.8092494 5.5036645 -4.1399355 -2.5660424 -3.7274039 -0.024565607 -6.93154 4.0261993 4.796138 0.27501082 5.782018 4.4493427 4.8549995 -4.020056 -5.052249 1.9080884 -4.2068944 -2.8995783 -9.660942 -0.57014704 14.413494 2.562994 -6.3950343 -5.956237 -1.1019647 6.0746727 2.4661434 -1.7676466 -3.2559745 -2.7314174 1.0225332 4.9610367 -1.5540843 5.4914975 -5.177532 3.1485763 -9.239607 -0.7125367 4.829642 -0.4648356 -6.5719624 2.1158178 4.7182484 0.6768996 8.809616 4.207873 4.139786 -5.3847775 2.5520191 1.2562177 10.616795 -1.251041 2.3747623 3.9587188 1.6093632 1.1441724 3.6334448 9.753709 3.9804695 1.6785694 6.592961 -1.4944057 4.1595836 5.7859793 1.9766347 -0.48563546 -4.4730835 -8.854175 4.281555 2.0283387 -0.9653655 -3.8837836 2.3613126 4.1841016 4.618899 -6.140132 -3.1599844 0.48559454 -1.0499091 -9.341759 -2.8439736 0.25085405 1.4698514 5.539708 0.55720526 0.94161993 4.4641113 -1.5777233 0.8572647 4.336966 2.4149127 0.2651649 -4.1366067 -9.15237 -3.872401 -2.6044214 -8.710589 2.3220973 -5.1196303 -5.3868713 -1.196801 4.034973 -4.200853 -6.5271726 3.8862119 2.206018 -4.3932166 3.2402337 1.8120656 8.887845 5.615027 -4.0373173 2.1577125 0.043109506 -8.547581 -1.2810681 -3.1932118 0.07693517 -4.9050527 -6.448367 3.0381281 -1.4081082 4.1649275 -3.7062588 0.38844386 -0.43273154 -3.0099325 10.304764 5.6875143 0.70348847 -2.3277197 4.2412024 -4.6535563 -4.5348277 -12.472644 -4.360272 -2.7047427 1.7880375 -0.91005564 -6.0596786 -11.780358 -0.5484647 8.653913 2.9143882 5.171214 -4.0443444 14.8786745 4.7835283 -3.6717186 -12.629864 3.6760347 -5.2434607 4.3149695 7.9696774	Gibberellin A1 is a C19-gibberellin, initially identified in Gibberella fujikuroi. It has a role as a plant metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A1(1-).
181567	-2.6780858 4.5180345 -4.1954484 1.4525306 -0.08289927 -4.3653007 -5.1503196 1.0775467 -2.5898325 1.8053486 1.2872047 -5.692707 0.22551 6.62752 0.5242586 0.29797503 4.0174346 3.889338 -6.4985676 3.6025724 -4.2689304 -0.9022326 -3.516364 -5.1252165 -1.4697987 0.30390516 -0.18004383 7.803899 -3.663271 -2.7960114 -1.758747 -1.7553377 2.8122969 2.5761085 2.7984016 1.4234298 0.6808819 -0.1754438 -2.7224755 0.29363772 -0.5103801 1.289832 1.8278874 -0.97602546 -3.2751613 -3.3441527 4.8996425 0.3170131 0.38262847 2.0316203 3.7063816 -0.80657697 2.2829967 1.6721753 -3.2412243 -2.1543097 -1.8780931 -2.682977 -4.0050106 -0.9038155 -0.8957276 1.3693012 -1.168703 3.0014179 -2.0006728 0.8972744 -0.532713 2.695247 0.7091071 0.59243006 -1.8402666 3.6314805 -1.3994374 -2.5168571 1.3281673 -2.3318858 -3.7302792 7.548424 5.534849 7.4761696 1.4813087 -3.7722955 1.9387501 5.0662065 -1.7395239 -0.90754694 5.038496 -2.7679229 7.964514 -4.601269 -0.39200732 -3.4628646 -0.9907701 1.5745795 -2.9008214 4.51083 -1.9280479 0.11296401 -5.7591047 -0.959763 -4.0966353 -3.7708175 -7.753685 -1.7630385 8.014334 0.323657 2.0789292 -5.5354185 -1.6203905 6.128911 -1.2677412 -5.6108727 -4.2339044 -1.2027556 8.919763 -5.0573816 4.267538 0.78202546 4.199189 6.812928 0.19083603 -1.3431014 -7.469599 -0.9681015 8.321876 -7.11797 7.6808763 3.833964 2.094732 5.9957886 7.2895594 -2.5964055 -7.937169 4.574278 9.099591 2.1325703 2.0284228 -3.5695333 1.7525588 7.8184915 -2.2384405 -1.6372216 1.3658974 6.4739966 8.465591 -1.0183495 -1.7981304 3.9776518 -5.3670883 1.1938467 4.9851565 -0.99721825 -12.522186 -0.12686886 -0.49869365 -2.3212943 6.5682855 -0.14094487 3.2496686 -7.318305 -2.6351516 1.8436933 -9.002733 -3.8465052 1.6739465 -6.3819957 8.710269 4.0898805 -2.472751 -5.2755437 -4.2485347 0.28640687 6.8041267 -3.3720267 1.5830916 -3.9875464 0.20929232 4.2906594 -4.249707 1.8128885 5.6651807 -0.2730413 -3.080734 -2.9975252 6.0780277 -4.4083834 -2.2991486 4.626037 0.33313704 -0.29576528 8.560197 0.23525444 2.3260221 -2.125685 -5.5275283 2.6038635 2.64636 -0.074077405 -1.3199128 -0.07467749 2.7841566 -9.418743 3.520449 2.6022723 1.7895263 3.8095162 2.4894433 -3.47643 2.3799925 3.6880724 2.1350543 4.8640885 2.3675365 0.4598125 6.6762934 1.6484139 -0.48328915 -0.27215794 -4.4431124 -2.143217 5.005818 -9.327106 -3.977277 -4.1230354 -7.5569997 -2.6292543 2.766472 -4.7665005 -0.12435982 -2.264496 -1.4222394 2.8729367 3.4960737 0.09184772 -1.2802963 -0.4857781 0.8045893 0.42701715 2.3957639 -1.0462722 0.8589927 -7.3525534 -5.187172 0.009331798 -1.8103296 -3.7458415 2.2925963 1.3506824 -2.3888564 2.6748757 6.875369 5.247482 0.9618097 0.07557352 -6.296322 3.385914 4.822823 -7.944243 0.5597909 -4.856123 -3.0480812 -3.090275 -8.046739 1.7579569 -7.878177 -1.1448039 -1.0202668 0.91639876 2.552569 4.0908504 1.6595427 -2.964928 -1.9419931 8.266838 8.88033 -5.1101704 2.5097914 1.5670817 -3.5277092 -5.888176 -8.760731 -6.6040277 -7.052735 4.4716434 3.7827985 -6.2382336 0.24002138 0.24668968 6.836739 -0.9027923 0.14815404 -1.2877274 9.055695 -1.6476246 1.4424481 -3.5555372 2.9235601 -0.9729864 -0.53318155 4.2245965	Brevianamide F is a pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione bearing an indol-3-ylmethyl substituent at position 3 (the 3S,8aS-diastereomer, obtained by formal cyclocondensation of L-tryptophan and L-proline). It has a role as a metabolite. It is a pyrrolopyrazine, a member of indoles and a dipeptide.
86289650	3.8888168 3.9331799 2.4593673 -8.821737 1.4254609 -4.8644958 -3.3499207 6.965926 -7.3020344 5.1008296 6.9201593 -9.115565 2.391969 -3.9588146 -2.4019456 -5.8611116 -1.3046479 7.437437 -9.7333765 -1.5221738 -5.8918447 -3.7979214 0.0142878145 -16.010986 -2.755515 10.116513 1.1494806 10.813942 -6.7705135 -6.521428 0.19612232 -6.8568635 -0.71643245 6.916625 8.896687 6.9225297 -5.7313495 16.837187 -2.7837205 9.786178 -2.1563828 -12.204443 -0.26704907 -1.9698238 -11.694714 1.0502847 -3.2347727 3.297166 -1.5810008 6.4449105 8.754024 4.7314577 8.00137 7.6533694 5.0189924 -9.151312 1.6646378 -2.3109589 1.2081232 -3.636544 -1.6111488 -12.478157 -0.3542631 14.641 8.039816 0.5727875 -1.1036116 -1.9566239 4.737134 -4.6648636 0.74455976 -2.8876016 -5.3188295 6.0325623 -3.034717 0.86240643 -0.6146127 6.648138 1.9094921 0.9870535 -7.6916533 -2.4732351 0.92613876 8.616919 2.2040148 -0.09012755 2.6511917 3.6341 12.834163 -7.4683146 2.9816568 8.884047 7.6826015 -2.1815958 -0.047161013 -1.8075054 1.3399135 -0.09110122 6.263886 8.967423 6.2737446 5.137478 -6.0917764 -0.8388407 -11.449586 7.2588396 2.318885 1.2102324 5.704839 10.405731 -5.573389 7.677101 -10.550882 -2.3616364 0.97725827 -0.69078434 -1.7039521 4.3015146 7.562508 11.8639345 15.323099 3.7508364 -6.2174926 -0.615596 4.7723646 -18.377445 7.591608 12.928067 0.99248594 7.708494 13.992261 -10.152749 -4.2003236 3.8283672 7.6131334 -3.5171287 6.3553443 2.8347142 15.919402 -0.6020888 -7.87395 1.9418172 1.0963526 6.3566113 12.3804455 -18.177595 -6.0812507 12.7663 -9.725407 1.1345203 2.5982873 -0.6260351 -8.756061 2.9324841 -6.224562 4.2026553 6.140954 11.777259 17.216642 -0.50598186 -12.695946 4.063894 -6.093793 -9.051088 9.664484 0.86897695 4.8561044 12.073116 -5.393782 9.222084 4.37237 9.600073 -1.8993443 1.8304596 -2.450873 -0.66221327 15.232597 5.0700293 -13.736751 -14.862534 2.3199308 2.3376637 -5.038481 1.5468363 8.740713 5.2266574 -3.4125412 0.64745414 6.3123627 11.474049 2.826105 15.722468 -3.9926474 -0.78011394 -1.5620179 2.853 1.6875818 8.443642 6.8621736 1.8506517 -8.434758 -0.59853494 4.254609 3.9682453 1.7777604 -10.169072 1.3443825 -0.08757919 0.73781615 0.19374691 -6.1244364 -0.29819873 6.880889 -12.126697 2.0233223 -3.639511 -8.257429 -3.7550206 9.986675 -4.4159327 -4.1561465 7.9179025 -6.8771753 5.789168 -22.193459 3.0170393 -5.667753 -0.5681069 -8.284817 8.684989 0.01149305 2.0145354 -6.484185 -5.3146048 1.2934556 0.60583156 13.91531 -0.67420757 -4.7698717 0.8565136 -1.3075689 -4.129364 3.4351034 -3.0761735 3.2962182 4.6865377 3.0305433 -1.9958965 -5.2695775 10.303032 8.1371765 -1.6447504 -1.9592111 3.098193 1.9998854 -3.8696237 8.473335 -8.8666 -8.906849 -6.5424514 2.5996342 -7.077185 -1.172535 -5.0990763 5.853992 0.6653486 1.212828 -8.566067 9.664002 -3.6855192 -7.407572 -4.48077 2.826178 4.174079 -0.87655985 13.521035 -3.7714975 -4.074933 8.12764 -6.3676667 -7.412471 -0.26845354 -4.4200273 -4.024951 10.194327 5.818231 2.242012 -1.7085179 7.783282 7.74904 10.594746 3.6852424 6.199349 0.22097072 4.330302 -7.2364826 7.216518 -0.03889911 5.2618117 5.870215	(9Z)-hexacosenoate is a hexacosenoate that is the conjugate base of (9Z)-hexacosenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
5904	-2.2700047 2.688461 -3.5579994 -2.5186222 -0.94945925 -8.324401 -2.2079217 1.7106043 -2.039207 3.8698647 2.4330935 -4.9225826 -0.6600923 1.2400274 0.4740321 -3.0829377 4.3257413 -0.086935535 -6.04229 4.1843243 -3.5711203 -6.620166 -2.700374 -3.9211264 0.19447479 0.6788001 0.94203377 3.5866783 -2.4769015 -7.384098 -1.2629396 -1.9324981 2.0679426 5.7778096 2.7492597 4.7189865 -0.6434263 0.8702416 -2.2482 3.6761036 -4.5719705 3.7285833 5.5427074 -1.1552418 -5.984679 -1.002717 4.453062 -0.61872643 -2.4307396 1.6746283 5.9356003 0.4899903 4.6854706 3.1704707 -0.22986418 1.9465626 -1.0581867 -1.1176628 -2.483804 -1.5401818 3.571307 -2.669871 0.8489458 4.8129206 -5.44484 2.5274296 1.9845707 3.0436797 -2.055613 1.4882593 -2.0642433 4.1856966 -7.780544 -2.2192833 -1.6676817 -5.226795 -5.242267 3.1708002 3.4629848 6.855403 -0.47599292 -5.060312 -0.66459423 4.8233542 0.6340339 -0.7178621 2.7782989 1.0261782 6.7571044 -2.3330562 -2.809496 -2.934804 -1.1449038 5.7152257 -2.496993 3.9124465 1.6033822 1.3629366 -5.7002435 -1.6868601 1.3435974 -5.9773664 -5.549462 -1.736854 4.8984885 -0.57307583 -2.3514552 -4.9914784 -1.9155864 5.6297975 -2.920128 -2.0967083 -6.180168 -3.6466997 4.198074 -4.052196 5.804084 2.577168 0.7212938 5.6501575 1.0849695 -2.235875 -3.9916744 -0.6621977 8.171023 -7.5259385 8.63559 4.351714 0.91357714 3.8670704 5.0979123 1.954391 -7.627397 6.566037 8.431773 0.34476173 -0.23776993 -1.5821832 6.336231 4.3452725 -2.2076418 -0.13172707 -0.37358105 3.1787903 11.4333105 -6.541646 -4.161648 6.9032397 -5.090612 0.073930725 6.478358 -4.938498 -7.906125 1.4756526 -0.34162375 -2.112256 6.6153 1.8898709 5.718665 -7.966897 -6.395919 -1.0245731 -8.911637 -1.0727761 -0.09427178 -3.5681164 15.7953 5.865021 -5.8862953 -4.6103225 0.21322328 1.7123785 8.576546 1.7744719 0.16344468 -5.4084244 6.7734756 6.3244257 -6.485107 -0.63212323 4.223465 0.100155324 -5.735318 -1.682189 3.1408038 -0.7261519 -5.0985384 3.339704 -0.5903071 -0.40844464 10.694388 -0.31170294 2.8272138 -2.8408074 -1.629762 -0.56614494 4.0120587 2.2018664 -0.11156731 -0.41586232 -2.063563 -7.211562 1.8098547 6.2807164 -0.8214298 0.53470576 4.813354 -1.9289998 3.975948 2.8643963 3.893995 2.3851156 2.137517 1.981736 4.7091317 3.2500472 -5.2643213 -0.46001765 0.2898714 -1.8601933 3.3156588 -5.398263 -5.598845 -1.2880344 -8.433418 -1.5437491 2.5317008 0.5942899 -3.8954124 0.7270509 2.097762 5.8155365 -1.2251748 -1.6449108 -1.3859247 1.0011423 -0.49293905 -1.3263159 -1.2008914 -2.736839 0.14987412 -2.7718115 -3.198863 0.4181845 -1.1814288 -3.6041296 2.4606428 0.11529624 -4.7462006 -0.19130647 5.698108 5.7212486 -2.8503494 -1.5802565 -3.2068365 3.5290542 5.524676 -3.041354 0.7734231 -4.9263425 -2.4050348 -4.622411 -6.1877155 0.82953405 -3.5292935 -3.3966634 0.79532033 3.8171368 4.520485 1.7875154 0.79739463 -1.0702751 2.6695385 7.405081 7.03268 -2.0959806 -0.5110877 2.4617817 -4.006642 -2.0050564 -6.303747 -3.1057248 -1.5095134 4.2397933 3.3659008 -2.585384 1.2608017 3.225936 5.456868 0.34397498 8.0153 -4.5288653 7.4090533 -0.74459606 -0.8387053 -9.561258 1.6161927 1.7954749 3.507532 4.585172	Benzylpenicillin is a penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group. It has a role as an antibacterial drug, an epitope and a drug allergen. It is a penicillin allergen and a penicillin. It is a conjugate acid of a benzylpenicillin(1-).
126456465	3.973352 8.234365 1.5099292 -6.4104495 -2.5658526 -5.683009 -6.3859377 2.5536485 -8.70372 6.5989833 10.649406 -5.656984 3.9666383 1.6790118 1.0830175 -3.9704728 4.008517 5.312243 -11.251882 2.22468 -2.5525086 -2.8208337 -0.28858846 -9.581508 -5.0140395 5.976657 3.0501916 11.351164 -4.8958015 -6.3533983 -0.44883034 -6.367278 -3.142055 5.270907 12.317162 6.990411 -0.21628241 8.615889 -1.6553165 6.2403545 1.0942748 -8.890906 -0.7625474 -1.1987567 -8.575676 3.2771406 -0.7885922 1.4232763 -3.1740491 3.5431268 8.297527 4.8678093 7.2518997 6.2337685 2.3532655 -5.2873607 -0.3738736 0.2513072 0.8249129 -4.548339 0.3982897 -9.10876 -0.93165475 10.891115 3.4508452 1.0004638 2.3118944 -0.8835822 4.8026395 -9.048647 4.5454674 -0.32013124 -5.0961084 1.1291057 -2.4861004 3.27147 -3.6405704 7.061366 3.626588 2.2547598 -4.3186727 -0.48360467 2.748253 9.377276 1.6621745 -1.359124 -1.8275517 0.51849914 9.288605 -7.302202 1.7877598 3.2850564 6.884101 -2.5352418 -1.7863503 0.28723377 -0.6084616 0.88006425 1.5284119 3.3200738 4.9126873 0.7640635 -5.1121345 -2.4605799 -7.2149653 5.3743825 -1.4140381 1.0022243 4.337627 6.675679 -5.649562 0.7709324 -11.4184885 -4.328797 -0.6613317 1.5899527 -6.806553 6.207757 6.1669583 9.184251 13.712293 0.36299893 2.2760098 1.0869662 7.633749 -17.011854 8.3728895 12.538709 -4.4836483 8.102493 9.867194 -7.1780853 -4.0536494 1.5001814 7.22651 -4.5650687 3.2562664 -0.24097104 11.976496 2.6877851 -2.4560366 0.72467345 2.8784099 5.496357 8.166637 -14.672907 -3.4308715 8.662994 -6.938542 -0.7102336 -1.2688476 -2.1004224 -10.307789 2.3102713 -2.3605058 0.7517251 0.56647134 8.405799 12.948275 -2.9311702 -10.288088 6.5951514 -0.76025254 -5.933849 8.354381 0.25633544 2.3128662 8.614149 -3.5706544 5.938122 0.058876485 8.257754 -1.0605234 2.7426121 -1.3717659 1.932961 11.368715 3.3818405 -6.1865487 -7.00586 1.1574895 2.4865046 -5.8144217 0.59899265 7.110896 2.4319854 -4.266314 -1.3822346 4.3437386 7.4483347 2.838825 11.428196 0.20947208 -2.257986 1.772367 5.2249136 6.011992 4.1172595 5.343577 1.5278839 -0.85001767 1.8317466 2.3724701 0.40805072 3.2368934 -4.6249495 0.8429363 -4.07875 3.6308455 -1.921793 -3.2708354 1.9529353 6.495961 -8.85948 3.7145693 -3.7651927 -0.43143708 -6.8823857 5.6597466 -3.6303072 -3.015753 8.042818 -5.0055485 4.271154 -15.8606415 4.156034 -6.7877107 -0.75010705 -5.1925573 5.2841887 3.814004 1.6608528 -1.0446913 -4.9702406 3.8967652 -1.337382 9.500278 -3.6220465 -7.137367 -5.548345 -2.286144 -1.6270307 2.0210025 -3.1501367 1.6808996 4.376818 -2.3815267 0.37839958 -4.813507 10.550547 8.730706 1.5715495 -1.2117248 3.111623 3.9345498 -5.2817774 9.916723 -2.5231185 -7.873343 -5.315325 5.309002 -4.469051 -3.5333781 -4.198335 2.5226605 3.3590724 6.2830935 -3.9205523 8.14997 -2.778788 -4.4170704 -2.1297348 0.760722 3.1218748 -0.9090416 11.726327 0.44384235 1.5726392 6.177742 -4.855072 -6.965226 5.589462 -3.4158008 1.533314 8.178878 7.04092 0.60191846 -4.22417 6.882891 7.005759 6.0306926 2.6214569 5.356499 -2.1392097 2.8352222 -2.5119324 2.299097 1.3068515 1.4339031 1.6378438	13-HETE(1-) is a HETE anion that is the conjugate base of 13-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a 13-HETE.
6440614	6.128301 5.1060467 -2.8523345 -4.9765882 -8.79438 -4.3281507 -4.991602 -2.147379 -0.013029158 9.359914 11.368353 -12.189865 -1.1686823 14.619724 3.0311515 -1.4128957 12.534219 -4.542013 -9.644594 4.930165 -7.505219 -10.940752 -8.434174 -1.5830071 -10.923459 2.8904538 0.6509871 20.917006 -1.434128 -8.39234 2.3904572 1.4282427 -4.3387046 7.9552913 14.894961 0.62499917 -2.123032 3.9954584 -6.6009946 1.0737822 -4.751985 1.7349172 13.317331 -6.4909706 -5.3464613 -4.378338 2.3600445 -1.2658211 -1.2908888 5.4519005 7.8153753 -5.2008524 4.601144 1.4474139 1.9883775 9.322077 1.3709897 7.50648 -0.7751197 -2.262845 6.389583 -11.367955 -2.6214352 15.392742 -3.8437142 -1.7494956 5.3570595 5.6602783 3.1702733 -5.006386 -6.4701066 3.6885746 -11.229289 -3.5703056 4.5043774 -5.726737 -1.9349916 13.459019 5.6513143 6.5603485 -3.4649935 -0.18672095 -2.6453035 11.016751 4.585487 -7.788804 3.78767 -6.202687 17.997887 -5.5909657 4.076617 -2.7886355 -3.7946355 1.5518527 -1.9097452 8.416719 -0.8012795 5.690703 -6.984248 -1.506355 3.1089664 -13.537624 -7.7365847 1.3020812 3.8345072 6.6584005 -9.232076 -9.1790085 -5.412765 10.337014 -9.5996065 4.171935 -0.3815442 -2.5737507 5.3850584 -5.7121763 -1.3629705 -1.3380672 6.244887 12.374874 4.084975 5.04409 -2.279202 -1.0776325 8.832368 -14.627465 12.805671 5.522538 -4.366726 9.5513315 6.0713983 -0.24670896 -12.846552 1.9710419 8.708933 3.0205548 3.5623991 5.82432 14.005515 7.968051 -10.078265 0.97655964 -0.21919817 6.7973876 0.7874362 -12.1637 -8.64943 5.1292534 -5.3852367 -1.523044 -9.242165 -5.6532106 -11.55314 6.537483 6.8354254 -5.3030744 2.7595916 6.9210362 9.593092 -5.877362 -4.815917 4.123517 -5.675499 -7.5362487 -13.816166 0.23477747 8.998001 3.4920201 -5.537695 -3.151756 -0.46734783 9.165653 -1.2999874 4.269847 -5.7113676 -6.036641 -0.88312984 10.725917 -5.0378366 -1.6609441 -2.1739504 6.7534986 -8.203203 -0.527354 7.443466 1.7413169 -7.4730854 4.5323644 3.0118701 6.295017 8.3402 9.083645 6.415686 -10.276177 5.484852 -0.0025758445 10.729393 -0.48248112 3.5068123 4.6257887 3.8741922 3.7480445 7.465792 10.61456 3.0985794 4.111124 7.6757684 -2.2851586 3.6465948 5.8224473 0.03117071 -2.2791657 -7.4521937 -8.279812 2.9618587 1.963901 1.2543823 -3.1865344 2.2409668 4.1186295 5.7599444 -5.4547596 -6.7846565 0.50220215 -2.7661495 -7.672111 -2.8027902 2.7268448 -1.1474804 9.087734 0.8638548 1.6761947 3.515909 -6.304854 5.833068 2.783856 4.612072 -1.3680911 -2.0333443 -12.325138 -8.327404 2.2115233 -4.6735115 2.2993565 -8.074293 -0.35204977 -1.8630077 6.596783 -5.11068 -5.487142 2.6328065 2.712421 -2.6890402 1.7235279 -0.7031531 9.196821 6.580753 -2.0699742 2.2120187 1.653679 -8.29636 2.255072 -7.1088257 1.9541305 -4.484876 -2.6365232 3.5903761 -0.95407784 6.1678047 -3.6090305 -0.63123107 -4.923826 -3.807441 11.742221 7.8569775 -1.7028265 -0.9661916 3.5201747 -2.790376 -9.410132 -15.404299 -0.38030767 -1.4693577 2.0499156 1.7222772 -5.630446 -14.036787 -0.42410523 11.900703 5.7046504 7.315039 0.88022554 14.2151165 0.762381 -6.9692025 -16.447182 0.7305993 -1.8161461 1.2840949 7.274248	Pneumocysterol is a tetracyclic triterpenoid that is (24Z)-24-ethylidenelanost-8-ene substituted by a hydroxy group at the 3beta position. It has a role as a fungal metabolite. It is a tetracyclic triterpenoid, a 14alpha-methyl steroid and a 3beta-sterol. It derives from a lanosterol.
86583486	6.901928 22.327383 4.551314 -10.398869 7.6444287 -28.330332 -2.980918 18.41794 2.3007734 14.157771 17.215952 -19.921808 -0.41617972 6.2338095 4.107562 -9.830055 5.924056 1.8883972 -37.723724 14.865482 -23.4824 -19.936483 -18.561604 -24.078955 -17.46632 11.169867 4.501458 21.16421 -10.53097 -17.17189 0.20890456 -2.2816625 3.365173 19.86079 22.153221 11.5410385 0.14178711 26.498814 -0.80624026 8.852142 -14.42945 -3.6404245 -5.388563 -8.494671 -24.634443 0.042905062 5.381078 2.7183435 -2.8974636 14.13967 23.66053 2.1840057 13.651503 14.36456 21.223948 -8.685396 3.9815328 -1.2253773 -7.1898427 -14.431636 2.4858315 -18.46301 12.731596 24.112278 -2.5135477 0.56692517 5.5879865 1.2324951 6.84545 3.4875817 0.5328678 6.45234 -23.424177 12.4145565 -2.1441483 2.3140006 -18.210436 11.960226 5.7036614 7.703229 -12.972204 -10.464323 -0.71672285 13.94571 3.4719653 -4.260755 13.588947 8.972263 22.855576 -12.627939 -2.6091762 1.6245952 9.403744 4.1426067 -5.761575 -0.17071807 14.713921 -3.4588904 7.9885454 7.312358 13.081866 11.992746 -14.866423 -2.749144 -5.73213 0.04129513 1.0930556 1.778532 7.864061 27.072813 -20.088118 -1.6317835 -16.023106 -3.364459 14.1789055 -4.4036713 -2.9985592 5.090804 16.788809 18.9095 22.574959 1.979244 -30.250298 -1.6228583 12.642494 -27.946062 32.87993 21.381428 -3.39437 22.332525 19.778723 -2.2175415 -20.75764 22.123665 30.788334 -0.99060404 10.187078 2.25374 35.623962 14.568062 -5.9902067 -4.567647 4.838972 19.458195 34.20998 -30.897123 -10.49912 31.74275 -26.954142 5.5283246 17.699669 -0.48569337 -27.054438 5.9830604 -9.996059 7.913714 24.558018 26.052776 31.181105 -11.567881 -19.435026 2.143836 -25.553373 -14.125874 11.227345 -11.35461 35.0606 17.078358 -18.548748 1.4200475 8.257163 16.59889 11.717063 -5.2849884 -0.26336682 -7.3644605 33.178883 13.47107 -10.518175 -12.843239 3.044906 -2.6536326 -10.339365 0.0067424774 19.88943 5.2344556 -3.3325062 -3.9860313 6.7645087 3.6682854 17.826942 18.760399 2.3912985 -6.192835 -5.600241 8.28713 3.7040486 0.633955 0.16690993 -2.0497506 -13.117648 -10.710664 14.132173 18.428106 2.913223 -1.80315 3.8767512 -2.7737384 12.588326 14.453735 2.5917358 3.738388 3.3295722 -1.0355703 2.59493 11.742832 -11.585549 7.247614 18.165344 -3.6326036 -6.3183975 -5.3532276 -11.563342 11.533115 -27.905733 -9.140164 -9.503163 3.0275815 -3.012709 3.2802188 -0.31497145 14.165377 -11.504878 -7.350726 -0.37046638 2.750499 23.507195 -3.3974767 -6.0966086 -4.1269794 5.120994 -1.433681 0.36319822 -6.0521545 13.495282 -1.5141858 2.9991405 -11.059144 -7.113869 2.14662 18.157196 7.4424777 3.5979843 2.773821 -2.7270167 6.5267854 7.545634 -24.857561 -8.660458 -4.0284114 -2.6353362 -12.646674 -4.6374516 -5.071359 9.2677145 -3.9815345 9.892026 -1.6872382 13.538504 -8.931414 -2.9550874 3.3314204 13.549896 -0.292001 23.234842 11.12461 -6.4793234 -16.270777 3.5859635 -0.950141 -1.8472947 -8.122326 -8.755678 -0.59218824 17.563284 -8.296063 1.3373195 -6.4791107 12.503875 -2.3880541 20.195276 -4.013314 18.55886 -7.112804 3.1088977 -22.296307 0.6573316 7.128513 10.361607 10.397589	2-carboxypalmitoyl-CoA is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-carboxypalmitic acid. It is a conjugate acid of a 2-carboxypalmitoyl-CoA(5-).
10936292	-2.055627 3.5023797 -3.7254 -3.864939 -0.3933809 -4.5698223 -6.8279057 2.5843773 -2.767192 3.914469 5.6949115 -7.099339 3.5003018 5.8798065 4.0355415 -2.4969265 3.7313108 -1.334985 -11.16746 5.6927013 -2.8924472 -2.5611427 -0.8975816 -7.559346 -0.9769705 -1.4975002 0.595894 9.233276 -5.2280436 -7.093748 0.04342693 -1.3590591 2.6814837 5.7407985 -0.79881847 6.480739 1.3762685 4.1188707 -0.35995457 1.2947454 -2.3580863 5.788789 0.87903625 -4.2039533 -1.6903335 -5.544389 7.914427 -5.141291 -0.9822123 5.002172 8.197489 -1.589818 4.226949 3.836331 1.862423 -1.4637454 -2.9233425 -4.5376587 -4.848909 -0.5821169 -0.051479056 -1.8771602 -0.27258027 3.3836956 -2.5737638 2.380629 0.24980167 1.1932633 0.30350825 4.477656 1.4595186 3.6077228 -6.1503077 0.51904434 -3.4015906 -0.8754642 -8.100941 4.141003 7.649133 9.304818 0.17255794 -3.4035895 0.8427499 2.2703416 -1.5424184 -2.7129235 0.7875818 -1.2433745 8.9668865 -1.0061285 -4.494453 -3.2073984 0.7112457 4.41705 1.5115596 2.2080128 3.3811152 -0.6819581 -3.9681897 0.38879052 -1.4709516 -4.685218 -6.5983624 -2.9113479 4.0387154 0.106671184 0.9106372 -8.205492 1.84462 4.365988 -2.2364337 -3.2649186 -7.930448 -1.6962748 4.704756 -2.9417264 5.2509856 2.2574534 -1.0500147 4.3984513 1.8732327 -1.8448513 -2.2686863 -2.2544363 7.5198865 -7.874882 8.1516 4.6242394 1.2299513 4.634054 7.250198 0.80735666 -8.261778 6.478209 3.8982515 1.046153 -2.9024112 -2.6933231 4.4720807 6.4030247 -3.6263258 -1.7659427 -4.0742154 1.6667187 10.57724 -10.702341 -1.2580125 3.2460675 -7.773068 2.3993702 5.7253375 -4.0912166 -10.784459 2.9342957 0.90614706 0.27624407 4.041422 1.9226995 3.3159869 -7.5234437 -6.0641217 -2.1632245 -6.6473856 -1.9378014 6.6946063 -3.5921848 10.375827 8.213252 -5.394191 -3.5251458 0.7177418 0.36759952 7.247224 0.31563962 2.1642935 -4.6522326 6.64178 5.243124 -5.4703956 -2.7731354 7.6255603 0.8636867 -2.782075 -1.5451053 3.112781 0.2503477 -7.634779 3.6916523 -1.0363507 1.8045104 5.7759266 -1.9454694 -0.25686654 -2.5948317 -4.823255 -2.5644934 0.5816778 -1.4988182 0.47734588 -1.1131786 -2.2163887 -8.206514 1.8094217 4.8461337 -1.2211157 -0.1178908 0.44641647 -1.5506177 6.922759 3.9250238 -2.2567415 6.0100565 3.1748831 1.5067413 4.0478506 3.3434327 -4.6771407 5.213427 1.2820392 -3.143013 3.2246916 -6.551927 -7.771496 -1.8362811 -10.153392 1.4913367 8.505189 -1.1822569 -0.52113223 -2.4170406 2.8149204 10.529513 -1.4726441 -3.9173498 -2.253744 1.9775126 -2.9270725 -0.5087509 -0.062225156 -0.05781168 2.8629618 -2.9565473 -0.020631626 -1.4352006 -1.7634987 -4.214213 4.679228 -0.86019003 -4.1562133 4.48288 0.1256598 6.085052 5.8914213 -1.8621216 -6.0423107 0.3697992 1.7705188 -4.5421 1.3409767 -5.863167 -0.20357823 -3.2987683 -6.721216 0.83231956 -6.162399 -0.92612195 -2.888615 3.3581872 0.24317631 4.4842305 1.3723128 -3.16187 2.4542913 7.1153693 8.977262 -9.002833 2.6914294 5.342735 1.0262082 0.5964457 -9.431976 -6.7234488 -7.221107 6.167152 5.5616446 -3.4360642 6.197894 0.7075357 5.038856 -0.32999295 4.180899 0.5199395 6.629132 -4.990281 1.3593646 -5.2582154 0.08336228 3.581283 0.45708936 5.6901765	Dimoxystrobin is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-{2-[(2,5-dimethylphenoxy)methyl]phenyl}(methoxyimino)acetic acid with the amino group of methylamine. A fungicide used for disease control in cereals, vegetables and turf. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, an aromatic ether, a monocarboxylic acid amide, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.
10368104	-0.4274346 10.642378 1.4356836 1.5871832 2.069901 -22.140696 -0.85945016 -0.71914124 11.794127 4.9351735 -2.350287 -6.9824123 -12.649714 8.763409 3.764654 -0.77654475 6.3837423 -8.67606 -28.798964 13.507397 -6.52248 -16.430342 -12.617322 -4.7924 -11.232158 5.44343 0.57771504 6.683828 2.321801 -5.37953 2.863727 -0.7808397 4.3112216 11.777388 21.427095 -2.75443 -7.812656 10.777057 1.2207717 -0.69561493 -14.051404 3.5444353 -1.4375185 2.6538692 -4.7434444 0.07804817 -2.3152342 7.6450915 -1.9611158 23.334269 6.4978247 -4.6433363 10.28795 -0.030763246 15.522724 0.9973707 -4.605569 9.986745 -5.3756595 -4.1390657 3.5929666 -7.924301 2.12942 8.666853 -7.581912 -1.038839 3.8407984 6.868088 -3.2351632 -7.5618997 0.95343816 6.9552517 -11.426919 3.867045 1.164073 -7.394235 -17.107992 14.3696165 0.47245207 4.3813505 -10.797203 -8.514081 -5.2798395 5.606512 5.3201847 -3.486918 10.103867 1.7109004 10.215242 -5.1204963 -0.8395489 -1.5062772 -3.184808 2.8698723 -3.1869714 -5.489468 7.9175105 2.0123017 0.62980115 -3.8440528 12.100211 -0.8532593 -14.830669 0.51582825 13.148982 4.1519256 0.67537284 1.5541084 1.1270669 4.533825 -8.283732 6.656852 5.578603 -1.6898282 18.844442 -12.370324 -2.9434433 5.6658635 12.175997 9.269385 9.722137 2.6698945 -16.28282 -2.9869952 5.4790416 -21.092352 19.000553 8.172195 -15.426855 8.052646 1.7537171 3.30236 -11.814554 17.617422 25.376379 4.1996727 6.874048 -3.6626225 14.054629 14.384871 -7.2940555 -0.277481 4.7756314 3.6210096 23.394018 -4.6570396 -10.87102 20.187487 -15.37816 3.5997934 11.9664 5.767725 -7.869994 2.7766662 -1.7878488 8.2860775 22.871454 10.6065445 18.926588 -5.369733 -19.160902 0.08840249 -9.8627 0.11632625 5.0390983 -3.816847 32.15847 7.9906473 -10.179362 -2.372926 7.8884296 11.059917 9.232012 -4.108666 -1.6388688 1.8276565 11.639708 12.029284 -3.209098 -1.6290674 -13.067623 2.591957 -10.610301 -2.523228 3.2957106 -3.8231497 6.256447 -12.533898 5.277099 -1.5773418 7.330206 5.828569 2.0749915 6.725141 -1.070183 9.94818 0.56089103 1.6183805 2.45539 2.1046975 1.57693 -2.9679925 7.1193933 12.824619 7.9550376 -0.5159005 -3.5540109 1.1697899 -0.24928118 9.366817 2.6356297 -1.3639001 -9.265667 -4.0313945 -5.605533 10.012121 -0.7918693 0.14755216 3.513099 -7.5694165 -2.2628424 -5.04063 1.1756657 11.065346 -5.105837 -13.414379 -13.266777 -0.6619893 5.2478423 5.1637306 0.62347573 2.9491484 3.6895728 4.50138 -2.9982285 3.7968838 14.286712 -0.20903684 -12.370565 -6.2323065 -5.1946316 -3.6071708 -1.2981548 0.5215804 8.261754 1.5522044 0.49131662 -7.711389 -1.6620517 -3.2477844 3.5035276 2.7641244 -7.797699 8.270736 8.750613 11.288119 -0.44281775 -19.675991 -5.310711 4.904897 -8.590401 -5.1245623 2.3161263 -1.7015381 3.8473682 -5.5628757 9.76472 6.037815 10.348639 -0.106150135 -0.47435093 1.8769134 0.42354453 -1.3215685 17.015715 14.326052 -0.71053165 -9.071047 7.1031356 6.7612653 3.1389832 -7.7449684 3.1920114 -0.6167866 9.844175 -11.985993 -7.101574 -4.1538363 11.235239 2.8738253 3.5449357 -8.726733 19.599476 -0.96731985 4.3084183 -16.86995 -0.60730004 -4.6632233 6.776228 3.6917794	Kanamycin D is a kanamycin that is kanamycin A in which the 3''-amino group is replaced by a hydroxy group. It derives from a kanamycin A. It is a conjugate acid of a kanamycin D(3+).
12313665	8.102995 2.8096197 -1.3628778 -2.1789746 -8.130557 -0.84379363 -4.4977317 -1.3876722 3.4149818 11.211127 12.057263 -7.2092724 -3.2077293 15.1970415 3.2298458 -1.5601059 21.185003 -2.5841382 -12.369083 3.8042762 -5.2808504 -13.736166 -8.158518 1.4736205 -11.651338 1.8876858 -0.51246905 21.419548 -1.7921162 -8.347874 3.0235791 4.2497053 -1.6217073 8.978267 13.382322 0.32952917 1.1391158 4.866638 -7.898776 -0.0391479 -6.810517 4.9132676 17.612875 -6.311186 -3.2016885 -2.2144978 4.357996 -2.664281 -1.5648074 5.162154 6.145094 -6.510099 7.3694286 -0.9150501 1.5441992 15.629484 -1.0274518 9.113552 -1.8837261 -1.2492558 11.815506 -10.197322 -2.4090776 16.52814 -4.60646 -6.0701056 5.533273 6.002524 4.107702 -4.552461 -9.6773205 1.157822 -9.646658 -0.6296689 8.763929 -4.6693063 1.1934221 12.273404 6.39161 5.1636205 -3.5812473 -0.51041037 -0.44249725 11.007577 2.9053185 -8.023918 5.506562 -6.4471283 14.559378 -5.5737123 6.339416 -3.382082 -5.3810954 2.8004112 -1.7141212 9.66534 -0.9385434 7.119056 -4.882099 -2.586112 0.7438012 -14.035333 -6.6754475 3.0429835 7.8819723 7.78185 -10.453091 -9.748011 -5.0885143 12.2480955 -12.1321945 5.52375 4.560232 -3.5083745 8.768013 -6.5917373 -0.90514815 -3.9202356 6.501006 11.588629 2.115426 5.423113 -3.2383428 -3.5456634 10.282737 -15.112494 11.691164 3.651388 -4.1739645 13.899293 1.6517336 0.49621975 -12.484918 2.3869355 10.512108 4.7272987 6.3517904 6.9256864 11.528457 9.864064 -10.429253 -2.2925234 1.4302993 7.1070895 0.79834485 -8.816195 -10.199387 7.271221 -6.4108725 -1.8487633 -7.26024 -4.6845927 -9.989636 5.6005936 6.0143657 -3.0229418 3.6240625 5.330339 9.402575 -6.0960007 -4.084871 3.8432012 -9.910287 -6.297492 -17.577353 1.1613599 11.993751 4.335804 -7.1863155 -6.714554 1.9602466 8.149294 -0.25918275 1.1232433 -4.624729 -5.494108 -2.4462662 11.234294 -2.972973 4.529813 -3.814293 4.846051 -9.282502 0.7422329 6.4192185 0.25380957 -5.9373426 3.5131545 3.1260881 2.8728058 8.63265 5.9581847 6.339476 -8.613122 8.600411 3.136857 8.740767 -3.8070164 2.4857478 5.211206 4.620364 2.490585 6.4465494 10.806572 2.9975994 7.3568354 7.032387 -1.5883445 3.1495178 6.6935005 2.0218446 -1.003442 -8.708586 -9.194071 3.879216 2.6258059 1.961426 -3.1816156 0.27174222 5.718512 8.861344 -9.138294 -6.045284 -1.1193535 0.49632215 -12.171812 -3.3565714 2.2899504 2.0516987 8.3065405 -1.7356479 0.051772326 6.127685 -2.4677315 1.6095774 3.6285634 5.311762 0.7580768 -2.1101656 -14.157466 -6.013386 0.70715475 -7.5225434 2.0202186 -8.342284 -1.3083705 -0.8350791 8.992117 -5.269652 -6.9886837 2.8168662 4.4734926 -1.9972062 2.9330099 -2.338265 11.371047 6.738408 -4.405294 3.0072708 1.3651403 -10.183809 5.589448 -7.3880615 0.104073375 -6.7484417 -7.6899877 1.8610828 -2.6901584 7.5132875 -2.0591753 0.96525204 -4.359474 -4.9766436 12.533635 10.272704 -3.118556 -4.7437086 2.8587437 -5.241053 -9.021681 -16.454342 -4.9484997 -2.077632 1.7408755 -0.54377663 -8.878617 -17.742622 -0.69194585 15.260763 7.401167 6.8804708 -2.7462027 20.094658 2.468663 -7.3726516 -17.321991 1.9346149 -1.4906242 2.3960464 7.2728276	Ocotillone is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a tertiary alcohol and a member of oxolanes. It derives from a hydride of a dammarane.
11046191	4.871362 11.005949 0.8482322 -6.043965 -3.5857499 -6.653826 -7.975394 0.80582154 -12.526257 8.889466 14.9538145 -6.794717 5.8412185 4.3773627 3.55022 -4.169897 7.585713 6.296368 -14.885843 4.8317814 -0.8734274 -2.5791159 0.46840763 -8.772424 -7.4359746 5.2187624 4.502313 13.193513 -5.5095468 -7.0908346 -0.46969247 -5.623248 -5.156917 4.975575 16.282755 8.99141 1.065443 7.477351 0.19438222 5.4802604 2.932199 -8.320069 -1.9694078 -0.54621506 -8.770513 4.3512373 0.05465679 1.60607 -3.8119662 3.4118128 9.120751 7.252355 7.2755113 6.6053677 1.4011233 -4.9385805 -3.2720277 2.199132 1.3373928 -5.8348694 1.2929485 -9.851449 -1.2298197 11.991523 2.198062 0.9081493 3.7887921 0.19191755 5.4111595 -12.33786 7.0767 -1.4687312 -5.1434226 0.29666862 -0.9434445 4.072139 -5.103978 9.445656 5.1589413 3.6243114 -3.5658197 1.7481205 3.5472798 12.771846 2.401023 -1.9036653 -3.9386017 -2.0749524 11.228503 -8.75145 3.2263167 2.2259846 9.310139 -3.0785098 -2.7606456 0.92384136 -2.016652 1.1249105 -0.56717193 3.1514163 4.8478594 -0.44049537 -6.669393 -2.25449 -6.881256 6.596953 -2.954053 2.3514712 4.7553506 6.690903 -5.505563 -0.7035348 -13.03604 -6.9956203 -1.9277695 2.3674495 -10.153578 9.841879 6.5224276 10.277379 14.301848 -0.45025355 5.890083 2.2760975 11.199738 -19.908651 10.63746 14.627042 -7.4001603 10.952065 10.242927 -7.0797887 -5.021857 1.8638396 9.243124 -6.4890876 3.1772745 -0.48622817 12.7392 5.088391 -1.7807711 0.20226595 4.3772187 5.675488 9.069192 -16.353802 -4.2571063 9.402697 -7.921611 -2.3107378 -2.5105174 -3.6916418 -12.245259 3.4941206 -0.7167381 -0.13421158 -1.7988688 9.621722 14.91702 -3.6610584 -11.485479 8.3859215 0.6863654 -4.9109073 10.495679 1.3610091 2.5916698 11.04987 -2.633134 5.2188053 -1.7953637 9.0557575 -0.55305934 4.229074 -1.1736923 4.1473303 13.065612 3.220418 -5.671368 -3.9276845 1.2115831 2.8347008 -7.249543 -0.8222964 7.974229 2.6905048 -5.8564973 -2.9167743 4.366604 7.156999 2.9367437 11.231956 2.5146894 -3.5975952 5.092302 7.823878 8.942536 3.1690536 7.1521735 2.8466046 2.6494818 3.201968 1.4419138 -1.6354825 4.230663 -4.839698 1.2358716 -7.8359203 5.206237 -4.0336957 -2.1719735 4.4884067 9.100711 -9.53786 5.9353437 -4.563972 2.8954418 -9.041476 6.020384 -4.8267736 -3.8349292 11.002991 -6.1448317 4.218562 -16.28137 5.9566045 -9.925596 -1.097543 -4.523197 6.2561545 6.46352 1.9434917 1.0697384 -5.698103 4.2924566 -1.4626048 8.617666 -4.5751557 -9.639329 -10.116581 -4.3688145 -1.6774042 1.7468379 -3.9539287 -0.2870842 5.997274 -4.6517587 0.45400414 -5.147865 13.038618 10.200938 3.027125 -0.9860406 2.7571104 4.7438707 -7.3740754 11.800437 -0.6244965 -10.738853 -6.452115 6.3192425 -5.604717 -5.6124663 -4.7547474 1.2230368 3.812059 10.901089 -3.68602 9.34979 -2.7232966 -5.315438 -1.9353541 -0.82122356 2.2185266 -1.9523 14.030061 -0.35014477 4.117184 8.25149 -5.5472994 -8.930238 9.287707 -3.5163848 4.4649544 7.8970666 8.678859 0.74889946 -4.5137267 8.438011 8.711585 4.7478476 1.3911208 5.1681232 -2.1367404 3.2414098 0.084502384 1.131751 2.2421865 1.549484 1.1078215	17(S)-HDoHE is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosa-4,7,10,13,15,19-hexaenoic acid carrying a hydroxy substituent at the 17S-position. It is a metabolite of docosahexaenoic acid in human blood and mouse brain, and serves as a precursor to 17(S)-resolvins. It has a role as a mouse metabolite, an animal metabolite and a human xenobiotic metabolite. It is an enantiomer of a 17(R)-HDoHE.
10196837	-3.192638 7.3013477 1.2139267 -4.1555033 0.66422296 -22.586023 -4.8983607 1.1525723 8.5122385 3.5363553 8.173976 -12.756897 -5.920013 19.845459 13.955606 1.8003374 11.380245 -5.473897 -30.887732 13.593761 -7.5129356 -18.168455 -4.646123 -10.547187 -4.07908 1.8835475 0.49763808 14.290754 -1.133894 -3.7697937 2.3172615 -1.6155202 8.054473 10.252797 12.502637 2.8129272 -3.475195 8.651958 1.6683168 -3.8695762 -11.7999735 2.6411302 -2.4228177 -7.191949 3.4183156 -1.5220155 9.186728 -0.6838212 2.1354861 24.884136 10.9597 -2.430287 9.715004 4.794196 8.079317 5.2161145 -11.808427 4.776392 -5.1457973 -2.6414886 -1.9129269 -10.411891 -2.792954 6.431928 -3.5563753 -4.918937 4.36258 5.3759828 -3.4271924 -1.2322549 5.9841113 1.2715968 -6.214058 4.522268 -2.5868945 -10.228654 -19.527422 21.389688 10.162231 8.732542 -4.0895925 -10.590909 -3.844091 1.1888342 4.864833 -3.2545075 4.867516 -2.3928888 17.474796 -7.846447 -1.0375662 -10.089034 -1.7525834 0.058946896 1.5076658 -1.4997321 7.5453286 2.825864 -6.470419 -1.8772244 9.160788 -10.412763 -18.99104 -3.6498437 14.953663 4.372424 -2.5893023 -2.3635788 4.704816 -1.2831191 -10.854118 2.7326927 1.8175914 -1.3316863 21.34441 -12.792582 -3.0861692 1.4010254 11.354077 13.713395 12.745964 2.4353025 -14.989988 -6.338825 13.537653 -21.426798 14.226214 13.066953 -16.87616 5.9573884 -0.5525395 3.8269892 -17.767904 7.3965054 27.917646 11.59388 2.3274176 -9.141046 15.061739 18.1909 -10.268158 -2.327612 0.2602325 7.6914554 25.881706 -12.809945 -7.3845735 10.342808 -15.568312 3.0581427 16.593725 0.07845336 -22.156803 5.2301016 -5.0861773 10.495855 20.92661 8.047243 10.947693 -12.189941 -15.381107 1.3277481 -5.87584 -3.857087 13.559917 -5.2102118 31.580341 8.980852 -7.1631155 -6.9984193 4.7718825 10.721902 13.583693 -5.952711 0.31410515 1.2478329 12.659905 8.529538 -6.9968476 4.4300385 -4.68517 -2.0393836 -19.000343 -4.326875 6.1789 -5.5165057 -1.6369741 -3.4955902 1.0047421 1.9114448 9.654695 2.9805112 3.361639 6.3249154 -8.697858 5.5016785 5.849924 -2.6399503 -0.63270324 -2.3175385 4.9087243 -9.32787 8.045819 11.0302105 2.3536644 -2.3533068 -4.7283244 -1.1197702 4.6645055 7.9632564 -0.28046945 5.2992187 -6.9780087 -3.5599039 0.4797443 6.1746984 -1.3187693 5.2641735 2.019332 -9.726223 1.3858202 -10.705711 -5.6219406 5.1693997 -7.839219 -9.452869 1.11194 -1.6103874 5.1794686 -4.7171597 6.061128 10.769438 5.9756303 0.5423837 -7.4005027 0.03335601 4.4358306 2.4077704 -9.244593 -7.6990743 -1.6769134 -9.143015 -6.4990187 0.19330469 10.292402 0.7728859 3.0148745 -5.4861164 -3.1256201 0.40833694 2.3510294 9.413418 -1.5356059 7.1390495 0.57129955 5.300927 2.712201 -18.22002 -2.6395392 -2.7218149 -6.072312 -10.26338 -2.975788 4.3568873 -7.9123464 -2.7723813 4.6448593 3.9007318 6.7499523 5.699463 5.3423634 -3.0640213 -1.523664 14.11924 20.732811 7.949343 4.9239936 1.2781256 7.561802 4.029172 -7.678139 -10.567084 -3.744291 6.520685 14.047391 -13.649977 -0.5952748 -5.03471 16.101238 4.618218 2.001981 -3.5610256 19.881496 -2.574175 5.7024875 -15.221756 2.7574522 -8.292853 8.881581 5.271657	Delphinidin 3-O-beta-D-sambubioside is an anthocyanidin 3-O-beta-D-sambubioside having delphinidin as the anthocyanidin component. It has a role as a metabolite and an apoptosis inducer. It derives from a delphinidin.
86289481	4.655002 8.591719 3.732814 -6.590534 1.0647697 -7.7573905 -4.060825 6.74291 -3.3431208 4.0491624 8.831618 -6.974941 1.0604142 -2.8969612 -2.0792675 -5.6407804 0.20313007 4.899262 -10.479888 0.6865884 -7.291285 -4.551053 -0.73749286 -10.053738 -4.6551723 4.5758595 -0.21299133 7.8308563 -6.842608 -7.4962063 -0.40583828 -5.646608 -2.4310577 5.991933 7.8264503 5.366354 -2.8543692 12.660934 -0.99542403 6.282215 -5.058172 -5.320302 -1.4469157 -6.034029 -10.375507 0.8832157 -0.039079875 3.023583 -1.8937107 4.805423 10.4534645 2.5238397 6.097714 5.822233 6.8130655 -6.134143 2.0808272 -2.9701471 -3.601772 -3.4166923 -0.7137213 -10.29353 2.2756455 11.846634 4.4889297 2.1001143 1.9187713 -2.2834072 6.811827 -0.5835103 -0.2363702 1.3883804 -7.8070326 4.91718 -3.0733485 0.11135575 -5.3946 5.9340324 1.8479177 2.8528328 -5.552104 -3.6725059 -1.3103296 4.7444763 1.8154395 -0.32233047 5.8354816 6.0664077 12.146342 -5.5820208 1.8133763 4.951866 4.6432996 -0.79467326 -1.6416594 0.8668692 6.8500576 -1.4561192 7.048682 4.67511 6.6502566 4.1744776 -5.3848367 -1.7632902 -10.76135 2.0834439 1.8062952 -2.3118467 2.7428973 10.084861 -5.318503 1.25087 -7.919053 -0.7973137 3.2567055 2.5354161 -2.513269 1.725316 6.7345734 6.061082 12.14299 1.3857172 -9.180241 -1.5544448 4.7710543 -14.653703 10.153702 12.219465 3.080423 8.444537 10.735103 -4.203299 -6.3714757 6.7813563 9.475822 -0.25939578 5.260974 3.1870363 14.383011 2.586572 -5.0583816 -0.18379256 -2.238999 4.892563 12.337207 -15.406921 -2.5568235 12.185223 -7.663231 2.6658676 4.2243104 2.138701 -9.108638 0.2928744 -3.4514108 3.8731961 7.8829517 11.975049 15.453671 -2.3570578 -11.8729315 2.5911102 -7.1608343 -7.683734 6.846302 -2.485952 8.951521 7.9698677 -9.349419 7.0206223 7.0234966 10.402147 -0.5579704 0.9591001 -3.1928828 -1.813034 15.063536 6.679984 -7.0258055 -11.897465 1.1739856 1.6803309 -5.9066653 1.4209875 5.657965 3.2169445 -1.3673885 1.8691306 4.891036 7.137843 2.3324566 14.76896 -0.14296907 -0.19068398 -2.1532679 -0.81015843 4.0230007 6.0987325 1.1008216 1.187902 -9.618703 -2.1098528 4.799062 6.901344 2.329777 -3.2506921 1.4825985 2.0432508 2.0949128 5.1908026 -4.926374 -2.12486 3.6481366 -7.352866 -0.9846818 0.30565524 -5.2761173 -1.57358 11.928603 -1.0105056 -4.2132196 4.8739057 -6.7754545 6.3506436 -16.778639 0.45044136 -4.169224 1.4721191 -6.6749125 4.0687428 1.8679357 4.565179 -5.3041897 -6.6383834 2.458811 1.2611974 13.631905 -1.8109407 -4.696823 -0.23093143 1.1552991 -0.5930917 3.3557653 -3.837974 5.4184694 1.069787 2.0499494 -0.54695123 -1.9407572 5.9251633 6.149606 -0.8188675 -1.2209586 -1.0346215 2.0730162 -1.6635026 5.616783 -7.8642607 -4.7226253 -3.5071678 3.6586537 -5.1796284 0.82541966 -5.0624404 7.681655 -0.8627881 -1.2048377 -4.74059 7.227395 -4.566781 -3.480029 -1.7643989 5.1446466 1.1722916 5.0281496 11.534022 -2.997694 -8.03853 6.265829 -1.2613654 -2.233157 -2.3939917 -4.769917 -1.6266087 9.056533 2.5879614 3.1242933 -5.141672 5.3187895 3.175423 10.939765 3.0468292 7.8171196 -2.7488568 4.903391 -7.9669294 1.6773129 0.8567381 4.5361753 6.7805605	1,2-dioctanoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phosphate; major species at pH 7.3. It derives from an octanoate. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phosphate.
135476774	-0.26591498 4.483332 -2.0620549 -2.1196942 -3.3211374 -6.964973 -2.1798768 3.1761372 0.088014126 1.0662594 4.1745515 -5.4161253 2.797377 5.0452685 2.0869849 -1.5976471 4.0500073 0.37950736 -9.067231 4.7273436 -3.0326605 -6.240627 -0.22180124 -7.0662813 -2.0662925 -1.2934767 3.0110047 6.266715 -3.5329056 -4.1168656 -2.1133113 -2.010564 3.4650052 5.612092 4.0698175 6.152661 1.799022 2.8239338 1.5093719 3.3478522 -0.6058917 1.6534909 -0.33963126 -4.0601225 -1.5605737 1.2717537 2.7533529 -0.86066484 -0.9225818 1.8059583 5.7691956 0.043823786 0.25497726 4.434768 0.69640315 0.13029502 -2.6841319 -1.575448 -0.57806206 -0.9832144 -0.9883654 -0.90669703 -0.027554907 2.822423 -4.37898 2.541604 1.6927149 3.763111 0.93551546 0.37163362 5.3461094 2.3207152 -4.6155105 -1.9485028 -3.2397945 -3.7041717 -6.424379 4.6001964 5.609021 6.4863787 -1.7088835 -5.7036843 0.42921087 2.9070008 1.1710511 -2.7268121 -3.6918864 1.0669438 3.5645537 -2.1435509 -1.6793901 -1.37796 1.4970233 3.1945527 -0.88118553 0.99547195 1.7689319 -2.9133296 -5.368014 -0.24453974 1.6068716 -4.1391015 -6.356795 -2.718274 1.7510858 -0.533895 -1.0939544 -1.3493848 0.11835115 0.38916606 -0.87438 -1.9259303 -3.8354378 -2.8781874 3.3431525 -2.0351753 1.2201833 2.7111437 1.9933425 5.96921 2.681281 -1.4135797 -3.4438226 -3.8089905 3.4955268 -3.4714277 6.616409 3.9574516 -2.8329725 2.029511 2.9169195 0.39940515 -8.260687 1.5239577 8.091152 2.281467 0.5349585 -2.0151842 8.084483 6.450815 -0.23084173 -1.7239544 -1.3874879 4.6055255 7.014034 -6.741193 -3.2948868 3.1893342 -2.383338 0.19009945 2.305536 -1.0335785 -9.867872 0.6011059 0.9382093 0.19994473 6.228129 1.2958065 2.3471742 -4.412325 -5.1522093 2.0130227 -1.4295304 -2.1778796 3.79793 -5.0542345 7.960186 4.675356 -3.6642625 -1.9795837 -0.92700315 2.3386803 4.408481 -1.225278 0.85133564 0.17812788 5.8244267 3.3986921 -0.8608703 1.0804431 3.7443218 -4.062254 -6.851894 -0.7744669 2.8734696 -2.5068183 -5.9917593 1.4286621 0.11440469 -0.22375582 6.3377366 2.9989827 2.9722707 -0.9396767 -3.0612762 2.0013394 6.066424 -1.7349067 -0.03407003 -1.3365766 -2.053934 -3.2077737 1.6837777 3.9876962 -1.705217 0.31900397 3.331245 -3.1072526 5.3148685 2.1165202 1.0107417 4.679864 2.2525015 -0.12041613 7.0114846 -0.9990989 -1.7433552 -1.2575667 1.6735699 -1.0822335 -0.21364018 -0.22194135 -6.516405 1.676019 -5.7987447 -0.15075752 1.3285654 0.105293795 -0.347165 -2.136278 1.4511651 5.3967605 -0.9339503 -1.9714096 -1.4660832 -1.2508723 0.14364858 -0.96255434 -1.6710504 -1.9977899 0.6147835 -3.3524187 -3.28772 -0.20324035 1.1252689 -2.9538877 0.94544226 1.1396412 -2.4160483 0.88947976 5.0778856 2.9861238 -0.43991527 1.812078 -2.2357075 -1.1309177 4.245235 -3.8981023 1.4060401 -3.5509841 0.18912548 -6.243428 -4.385194 0.284641 -5.6869335 1.7232969 3.4317636 0.30429208 1.2485974 -0.8328798 0.7889398 0.677042 1.8228711 6.580469 2.054911 -0.059270516 0.8330779 2.400517 -0.4844869 -1.5306549 -6.7168474 0.5201489 -0.4729906 1.6631176 2.294161 -2.688146 1.0381024 0.5409728 3.1404052 0.9738466 2.682461 -1.6372584 4.007011 -1.7534697 -0.2760153 -3.0772917 1.5405035 -1.186693 3.8589728 3.2485867	5-(3'-carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinic acid is an oxo dicarboxylic acid that is 4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 3-carboxy-3-oxoprop-1-en-1-yl group at position 5. It is an oxo dicarboxylic acid and a pyridone. It derives from a picolinic acid. It is a conjugate acid of a 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylate.
15168376	-4.2825966 2.504922 -3.726616 -0.6416997 1.1146225 -8.435141 -9.033464 1.4792242 -1.4180632 1.7342823 6.9394846 -9.898561 -1.4434651 11.774379 4.5523534 1.0028565 3.2139194 2.3831298 -12.54 5.9518747 -3.0339437 -8.161339 -7.274397 -5.581791 -2.1674333 0.569741 -4.3858385 12.388769 0.96263933 -2.9686985 6.1818523 -7.0467877 5.25978 3.4955428 2.8658657 4.1243734 -0.24916013 4.15064 -3.7913742 -4.5352664 -7.350788 2.8702598 3.363636 -2.2899487 1.7060926 -8.565668 9.593629 -5.3285527 -0.40921366 6.8669386 7.9015903 -3.2301493 7.1380453 4.062174 -0.46600908 1.3557832 -6.734106 -0.58098376 -3.6881075 -0.06364003 -0.3701138 -5.2211294 -4.5863314 7.563354 0.92649823 -1.7834795 5.189917 1.3209773 1.354666 -0.12926635 -0.653758 -0.9965913 1.5069628 0.602221 0.3102748 -1.4776287 -8.497632 15.657115 8.296811 3.7571301 0.20755702 -3.920167 5.015559 1.7655811 0.042984493 -4.185069 4.7285104 -6.5407133 15.297108 -5.404538 -2.403155 -5.8771753 -2.2806945 -2.9744923 -5.1748514 2.5606072 -0.3998158 1.5027944 -4.590278 -2.0567138 1.1182687 -8.593635 -10.531749 -7.438264 9.912528 4.6227956 -0.8644456 -4.3621345 3.31552 4.1321583 -3.5532334 -3.1382594 -4.0372343 -0.70564413 11.991354 -5.55452 -1.7527015 1.2321275 6.708244 6.0917206 2.5102687 1.6463431 -5.648179 0.053681135 10.246583 -13.108324 8.017564 11.339047 -3.3842049 2.5972838 1.9534307 2.6176136 -9.290007 1.9481859 11.858504 6.931728 2.254176 -3.6766686 4.07268 6.1928067 -0.71648717 -0.4281875 1.0034976 5.905607 7.0609016 -6.082404 0.37190408 0.50923604 -10.036669 -1.7036992 4.5782204 -2.7702365 -13.111387 1.3198193 -0.36570674 0.9288407 8.56607 -1.9776248 1.5111445 -8.016991 -5.5282793 -0.19937079 -2.4627986 -5.1883802 6.1443324 -2.7733967 12.553698 4.435261 -2.28319 -6.969583 -0.41563678 3.689292 8.171342 -2.3301713 -1.959221 -2.0727868 4.383512 4.300539 -5.651971 4.4643884 0.14659768 0.79095113 -11.021321 -3.1925516 5.000575 0.85768074 -2.18685 1.7798251 2.701267 2.0270948 6.826622 -3.9547067 -0.02874076 1.3848963 -4.5504823 -0.7676486 6.681162 0.731018 0.43854767 0.5139794 1.4467274 -5.363659 2.4355414 5.7542043 4.277858 -0.085557416 -0.6477576 -3.1579604 2.343118 2.4487312 2.821134 1.4217746 3.162331 -4.588775 4.6662817 5.272595 0.08706838 0.6757159 -6.2131658 -2.6023085 7.2595444 -10.372514 -9.277236 -3.944149 -6.609168 -4.0126653 4.9525833 -2.6604433 -0.24054936 -3.507171 3.972721 5.2509875 6.4299183 -0.040557474 -0.046655543 1.112724 -2.8401623 4.646823 -4.1262426 -3.1045458 -0.6108125 -10.955278 -9.179676 2.3498425 3.4125285 -4.208677 4.1389084 1.7789385 -9.072512 -1.1057861 6.6112113 9.194725 4.975287 4.0939016 -6.8668375 0.44581327 6.0087247 -6.794838 -2.991144 -7.6496596 -2.5973418 -6.60979 -3.8212414 3.9707084 -10.333359 -1.3343431 -4.331407 1.077336 3.1582696 6.3644557 0.9744014 -6.31779 -0.6508635 7.1117573 14.701646 -5.495397 2.2722006 4.6540375 -3.1634023 -0.7911297 -14.527874 -6.04214 -6.654676 11.714659 7.052952 -6.1018567 -0.7635939 -2.328541 9.534417 0.06732967 1.106018 -0.27356207 10.830149 -3.8926198 3.560711 -10.015046 0.6497188 -4.8690886 0.14237958 8.058826	(7'S)-parabenzlactone is a lignan isolated from the leaves Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles.
91850632	-2.7676697 8.924293 4.7276793 -0.06839892 0.6453662 -23.819376 2.5308506 -1.4898473 14.825555 4.5777783 -1.8035537 -6.357729 -12.653319 10.897878 6.4246006 -2.2629578 6.9520392 -9.80268 -29.570133 13.2309475 -6.8743896 -17.561594 -12.414344 -5.145935 -11.34792 3.3906262 1.5410644 6.778403 2.5505145 -6.3316274 2.7327185 -1.3801708 3.5005896 10.194464 21.385702 -0.98156345 -6.129726 11.336694 1.9226024 -0.31551486 -14.11853 3.6278973 -2.7851322 1.1824306 -3.0199034 0.20628211 -1.2615417 7.801495 -0.60566956 24.869051 7.6343055 -3.5730538 11.66081 -0.28267968 17.729773 1.2511685 -5.379547 11.200255 -4.457633 -1.651506 4.500346 -8.810677 0.42094105 6.666786 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621626 5.7291193 1.164296 -8.070497 -18.998228 13.876264 -1.4168137 2.7526484 -9.8471775 -8.098569 -5.662954 3.143171 5.575374 -1.7790232 11.053701 2.2501845 8.143002 -4.4674654 -1.2498723 -1.3259257 -1.0202206 2.2167058 -1.3435912 -6.0092235 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690907 -15.67568 -0.009830318 12.539875 5.804917 -0.35735857 2.8706617 1.8010124 3.9824848 -8.510967 7.849775 6.359207 -3.129956 17.194715 -11.685909 -4.972696 5.4839735 12.363859 8.860177 11.313978 3.8626952 -13.79289 -4.4667645 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.93461114 4.1060457 -13.205128 17.996773 25.475784 5.8183584 6.91315 -4.150454 16.19768 16.069405 -10.216078 0.3692842 4.982234 3.7721028 25.004341 -6.244418 -9.959959 17.836979 -15.197036 2.8414674 11.312937 4.7747183 -10.966611 4.1883802 -0.89238644 7.1595297 21.604187 10.640278 21.880085 -5.749275 -20.186941 2.348158 -8.891603 -0.26268715 6.38454 -2.47151 33.420555 8.366241 -11.492624 -0.8515074 9.60824 13.641921 8.65439 -2.7280657 -3.7479196 1.8112838 12.680931 13.078491 -2.9099698 -0.79655445 -13.672089 2.506515 -11.8530035 -0.54112333 0.7833086 -5.5562134 4.542305 -9.978342 3.5980015 -1.7908063 7.2377577 6.4749513 2.5941606 8.333599 1.3906658 8.710759 1.6800828 1.0755739 2.2909007 2.3216932 2.475566 -0.87251 6.6466875 15.423354 6.629505 -0.74061334 -3.9736788 0.9307989 -0.12691478 9.631725 2.8661907 -2.5883932 -9.815219 -4.7480407 -6.842365 9.293839 -1.4172683 1.2834578 5.0245347 -8.380707 -3.0995784 -3.2961931 0.7515594 11.088756 -4.177048 -12.419394 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.9515665 4.4055433 3.213666 -4.0082607 0.6980284 13.389868 -0.7427129 -15.791159 -7.2667303 -5.493869 -2.839962 -2.110653 -1.2566276 10.519647 3.6748147 1.8503069 -8.261327 -2.4552398 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128888 10.597988 -0.22893682 -17.344364 -8.135872 5.610282 -10.033369 -6.27443 3.022715 -0.46489853 2.0203261 -4.477712 8.769502 5.0593524 10.813045 -1.006665 1.2385703 0.28207782 0.30472773 0.34350485 17.867342 16.917974 -1.1651942 -7.872504 7.916541 7.297976 1.2602175 -4.6192713 2.0765831 0.21800825 11.184883 -10.191344 -7.731311 -6.0565696 14.520802 4.8039727 3.2838 -6.484616 20.266367 -1.693293 4.509104 -16.371937 -2.149266 -5.132756 8.917708 4.057968	Alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->3)]-beta-D-Glcp is a branched trisaccharidethat is alpha-L-fucopyranosyl-(1->2)-beta-D-glucopyranose in which the hydroxy group at position 3 of the glucopyranose moiety has been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp.
71581241	9.825796 21.40952 7.6386404 -11.758554 7.406673 -24.954704 -6.19841 18.90813 1.3933825 15.9563875 20.349083 -17.323954 -0.10464755 5.7295628 4.86081 -13.498648 4.9780836 3.6094148 -35.157322 10.425142 -23.068647 -19.065266 -17.63427 -23.607893 -18.057146 12.560741 4.459211 22.395325 -11.72706 -18.083464 -0.7458502 -5.6302853 1.579965 18.440752 23.578661 11.595605 1.0473951 26.768732 -1.6735628 9.4550705 -13.9500885 -7.215497 -3.9975622 -9.247587 -22.868288 2.0881195 6.729456 1.4125953 -4.7949195 10.283847 26.278713 1.4171295 17.760883 13.873486 20.455643 -10.683559 3.399311 -3.0941956 -8.413609 -13.840807 5.0355167 -18.1528 8.413355 20.566254 1.7543807 -0.41792762 7.0158033 0.25696367 7.769519 -1.1484225 0.9193971 5.423073 -21.58003 10.247711 -3.13979 3.1414635 -18.372736 10.983495 7.491987 6.0073214 -12.138595 -11.272201 -0.6357133 12.12532 3.3946214 -2.2309856 13.947198 9.814418 22.635237 -12.786053 -2.2409792 3.839117 10.941127 1.3162041 -7.7606773 -0.60547423 15.508915 -1.4643852 9.240572 8.298257 12.54434 11.373858 -13.415228 -1.4404981 -8.837875 0.9484447 2.2316449 -1.5520014 11.129255 26.598665 -21.061274 -0.74844056 -17.430418 -3.880971 15.178417 0.391642 -4.5814443 2.49268 17.87285 18.85369 27.27865 -0.96087414 -26.5373 -0.55386555 14.657464 -33.355217 31.735884 22.581537 -1.6573246 25.020773 20.060953 -5.7938414 -18.80601 19.789387 27.975176 -0.40693277 11.20369 1.182618 33.584137 15.021256 -4.6404834 -5.120943 4.772623 19.166632 32.343548 -31.599318 -7.443561 32.431473 -27.369028 2.949789 15.501851 1.0468 -26.791105 3.2149732 -8.545576 6.798229 19.867205 26.203041 31.260748 -10.880272 -19.786655 5.1123548 -23.040834 -15.238835 14.704238 -10.800551 28.056301 18.068233 -20.860126 4.0105257 9.460773 17.232279 9.49267 -6.0496407 0.06732802 -6.9659386 30.997326 11.993131 -6.5214906 -13.309656 2.3922827 0.9930303 -9.28345 -2.5933914 16.109892 3.4061465 -4.483946 -2.9784493 6.887041 5.53235 14.780484 21.076212 0.059640154 -3.5442195 -7.5465837 5.9533863 3.526657 0.9412269 0.85132915 -0.2179329 -12.843973 -10.863378 13.034515 18.542486 3.8469763 -1.3510267 3.2024908 -3.3189642 13.503055 12.68856 -1.2293382 3.0474262 3.978534 -3.4286323 0.068161875 8.470516 -7.7257466 5.1201496 18.431581 -2.864998 -4.804058 -3.3182287 -12.469231 9.913927 -28.034014 -8.455836 -7.3199706 -0.966958 -3.1296546 2.6662295 -1.1581473 13.797496 -8.429703 -9.589282 2.4593391 2.0959077 25.534657 -5.3402667 -4.4781075 -4.667406 6.264898 -2.2907932 0.81325996 -8.693391 13.895971 2.0476708 4.698613 -7.2553463 -6.013165 5.647022 17.841976 6.431413 5.196489 1.3898009 -0.9546664 5.6114235 9.593617 -23.332653 -9.910626 -7.85608 0.66086835 -11.534604 -3.8792448 -6.2049184 10.378978 -3.6474438 6.39669 -0.7113868 15.068628 -8.0901 -4.029189 3.602892 14.920324 1.1038668 20.954714 12.771837 -2.7712831 -14.856123 5.849284 -0.022329427 -1.4403528 -6.57284 -11.492715 -1.2124174 18.950867 -4.588778 0.60625696 -9.125273 12.083523 0.19496606 21.479229 2.7033064 17.616991 -6.01307 7.072809 -19.56236 0.841237 9.340831 7.864408 10.4481945	(11E)-octadecenoyl-CoA(4-) is an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11E)-octadecenoyl-CoA. It is an (11E)-Delta(11)-fatty acyl-CoA(4-) and an octadecenoyl-CoA(4-). It is a conjugate base of an (11E)-octadecenoyl-CoA.
54886	0.21288627 4.759854 -2.3129137 -2.5078156 -3.9574723 -3.0908751 -1.8331107 1.4606564 -4.1003866 3.678871 7.7798805 -6.532081 2.720206 4.5960307 3.7708657 -4.3984847 4.821853 -0.8184899 -11.057946 4.402536 -4.133001 -4.779604 -1.9349079 -4.943257 -3.7625082 1.5370369 -1.9603271 10.4666605 -1.0220795 -9.677373 1.193225 -2.9207664 -1.7315987 8.482302 6.3644123 2.8097062 -1.4880381 7.1471734 1.1408234 0.08413531 -2.8593674 1.8521552 2.500019 -7.8911552 -3.3892937 -2.6676419 4.6107445 -4.0601544 0.72345394 3.257271 7.761958 -2.936125 4.4450383 5.019284 2.8561416 2.779068 -0.17250139 -2.8720093 -3.1476643 -1.9310576 -2.2774024 -3.509759 -0.63997906 11.200064 -3.3545737 1.7345614 3.4045284 0.096254826 0.01963617 1.2469277 -2.1827235 2.2694273 -7.183429 1.0347563 -1.7877017 -1.4072709 -4.416378 6.8553 6.2706037 7.1285343 -1.9627688 -0.039870664 -1.8165947 4.8028173 2.310043 -3.4276056 0.7493481 -1.2842778 10.423442 -2.8345988 -0.8628687 -1.2349089 -1.5259459 1.1555018 -0.38325322 4.030829 2.6963613 0.7673988 0.039954603 -0.35215774 1.0155731 -7.1898966 -3.4074135 -0.5467152 -1.6655425 3.234078 -0.28895617 -6.2609906 -1.4981614 5.8693557 -4.7883296 -1.1398865 -6.8570127 -2.4200964 2.3753636 0.024120718 0.9048359 2.4498892 1.119093 6.740257 3.0301018 0.909532 -1.8844283 0.14280428 6.5190005 -12.477548 9.757637 6.3188314 0.79607487 6.2625084 8.550071 -2.9679618 -10.703879 5.683613 7.3570614 4.7088 -0.55176735 0.39026 7.3166428 4.699294 -5.608253 1.0654453 -3.415953 1.9872407 7.085405 -10.070748 -3.516295 3.3262436 -5.2907057 1.1248851 1.888721 -4.1355762 -11.297394 4.0849886 -0.9496649 -1.6359481 2.9263136 1.8472749 5.6181507 -7.0825562 -6.0947165 1.2487991 -5.0465655 -4.0010605 0.547731 -2.189453 11.360975 10.181805 -6.486678 0.27320245 1.9518203 5.754199 2.2126489 3.5995653 0.28264883 -4.819451 5.4009876 5.1962795 -8.648543 -3.4700491 3.9673626 0.7374075 -6.978293 0.53754616 3.4739356 1.5226119 -9.724474 7.1441417 -0.802605 3.5091033 5.568405 4.6987557 1.2618959 -2.7470913 1.9920855 -4.1861944 5.506999 1.0839165 1.7994663 2.339274 0.7540795 -3.9590526 3.1865025 5.4318504 0.43190736 -0.95328736 2.5896616 0.21292762 2.200634 3.8845181 -2.6812358 3.6020484 2.948062 -4.063189 6.0559764 2.8235905 -3.458042 3.306356 3.1009593 3.2364564 2.3336275 -4.473374 -5.977596 0.33763584 -9.169761 -1.1328825 3.0004869 -0.01664637 -0.2310994 1.146834 7.0022616 8.286024 -1.2227616 -5.0265436 1.9901168 4.335083 1.0241477 -0.5525281 -2.2647135 -2.8686557 -0.49548402 -0.3226397 -1.3560722 0.43799874 -3.8883488 -3.3383732 3.7468252 0.78039885 -6.341207 -0.28143725 3.1112685 2.5018337 4.247644 0.29286122 -1.8379556 0.08948454 4.451852 -3.7254648 0.5589321 -4.0402155 0.5329851 -1.470957 -5.0484037 -0.053784132 -1.5959859 0.79855824 1.0274646 -0.31172985 5.03798 1.5289806 0.3090551 -4.484186 3.6852117 9.23119 9.359132 -3.8579416 0.32327753 3.9069004 1.1820493 -5.3847494 -11.327934 -4.434764 -5.82422 5.9693594 5.0843115 -0.115674675 2.1301355 -1.4389513 5.9747586 2.7380793 7.24939 1.3837426 9.153658 -3.2958016 1.8393347 -8.917758 1.8654066 1.0962044 3.75941 3.9059458	Benfuracarb is a carbamate ester, a member of 1-benzofurans and an ethyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.
44123436	-0.8451993 2.5151212 3.203848 -5.797703 2.7977037 -3.3659196 -2.1768553 4.7641177 -3.6283183 5.6898785 6.526517 -4.217018 3.2337608 -4.577852 2.2536051 -3.7152164 -1.1045108 0.4574244 -5.8680286 1.8115205 -5.953395 -6.2743263 -6.7286983 -11.246609 -2.4355233 7.27188 4.655527 6.7230844 -4.2230144 -5.022556 0.570983 -5.8360643 0.5142402 3.8405309 2.9214869 4.7114105 -0.1207212 8.370823 -0.5413122 5.802782 -3.6443124 -6.1537905 -0.8713443 -0.49559432 -3.9740386 0.23245828 1.047174 1.513006 -2.5322716 6.808091 5.5700464 0.9341944 5.093888 4.3212895 6.116596 -4.073207 2.4406884 3.283749 -0.04688564 -1.7195922 0.12511039 -2.714584 3.4920714 4.221133 2.361237 1.5479622 0.86670685 -2.6192405 1.6839325 1.126754 1.4575229 0.22321332 -5.54747 3.2003486 -2.412446 -1.7294985 -2.3566434 0.82376313 3.0016515 2.5488353 -6.569645 -2.976691 -1.5202543 4.200463 2.4617858 -4.7399693 0.39346623 1.0397604 8.196813 1.1536529 0.95138335 2.9378197 3.1724102 2.901072 0.347939 -0.09540674 2.478439 -1.6161638 1.3698505 2.6331277 4.84647 2.800046 -5.309821 -1.7239432 -3.131009 1.2233888 -1.192682 -0.17766914 3.5019999 7.048115 -4.8815207 0.012074724 -5.8580227 1.5760814 4.378263 -2.6753242 0.67672515 1.9891508 1.1991088 7.1124024 6.8067594 1.4511871 -3.3504286 -1.1713378 2.8818207 -10.319148 7.070176 4.937993 0.16727342 6.413849 7.587577 -1.7825694 -4.905909 6.865216 4.242318 -0.62504077 0.40603518 -0.2574947 13.287577 1.6194899 -4.06521 -0.3953017 2.0170262 6.1115165 5.932441 -12.818555 -1.6795132 6.9435787 -6.6419926 1.7612474 1.1131055 0.66908234 -4.1606936 2.1455636 -1.1104286 0.66897833 8.55103 4.693271 8.731031 -0.51559603 -8.314928 0.62898463 -4.145963 -6.358756 7.229764 -0.5038504 3.1494117 6.6912255 -7.212876 2.2077346 1.4625843 5.091689 0.32416826 0.6087195 -0.5713615 -2.1811538 8.665448 7.2566504 -11.025707 -11.671438 3.283954 -0.29382795 -3.0514207 1.7059704 3.826847 2.57682 -1.1684552 0.8036413 3.2664382 4.310981 1.7912868 8.518533 -1.3944392 1.9794035 -2.1718469 1.6588728 1.3955873 2.580272 4.3112698 0.24840525 -4.967972 -3.661093 4.6405873 6.2465506 -3.6028504 -5.5632915 0.60715485 3.626494 0.6268121 3.1412804 -3.594014 0.88408786 3.2045074 -6.671745 0.81241524 -0.10489328 -6.362174 -1.3080186 4.6157155 -0.76986027 2.270637 5.6825686 -5.732836 4.5794477 -8.355084 1.245525 -1.0720141 4.182337 -2.8406506 5.1672745 -4.277916 1.2228285 -4.6927843 -3.0212626 3.3835828 -0.19026035 4.9407787 -0.11473127 -1.3805223 3.0440776 3.1536582 2.1236098 2.226148 -2.152783 3.0669649 -0.17642102 1.4701995 -1.4908756 -4.007598 5.858504 5.6662903 2.3316832 3.443673 3.0535583 -3.710156 -4.222437 4.384065 -7.366336 -1.0891279 -1.8314868 2.8762474 -4.5842237 -1.6727066 -4.5317893 1.3257465 1.032991 1.9562091 1.5752095 7.9593754 -2.03076 -1.1791565 -2.2112854 2.3506389 4.863869 4.3856597 -0.4417026 -1.8419398 -1.3160262 2.4370584 0.7137945 -4.3097444 -1.2477074 -3.5198355 -1.318244 10.515039 -0.7812986 0.6913729 2.0337272 5.5873833 1.7701044 8.9512825 -0.28845647 4.01385 -2.8348331 1.050137 -7.036605 2.234786 -0.06198512 6.106015 1.4023844	N(1),N(12)-diacetylsperminium(2+) is dication of N(1),N(12)-diacetylspermine. It has a role as a human metabolite. It is a conjugate acid of a N(1),N(12)-diacetylspermine.
25229581	-0.62933236 16.92504 -2.3286445 -13.800223 -4.983893 -21.809772 -17.146305 10.740649 -5.5499244 13.394667 18.222164 -16.43394 2.6466508 10.483931 11.234357 -10.100695 10.891333 2.1929731 -32.23406 8.771034 -6.1309223 -10.370909 -0.46359015 -18.917997 -3.0288684 -1.9267061 -3.5752063 25.530773 -6.5947547 -24.190388 2.464446 -5.115283 -4.3717933 11.011812 9.868245 10.149073 -3.84932 25.663187 6.0135946 0.8321944 -8.380651 12.242795 -2.167807 -24.146986 -1.684345 -3.7512329 14.238691 -6.125381 0.058705635 16.064554 26.939026 -7.656631 13.251993 11.221318 10.34826 -4.1305513 -2.565126 -11.706629 -12.380573 -1.5230343 -6.528685 -7.8523254 -3.7647738 15.877367 -8.077159 10.8700075 9.241882 -5.1064296 5.813374 9.876909 5.355455 0.41762 -18.425568 10.957786 -13.230188 -4.777637 -21.976149 21.729694 22.649366 17.654594 -7.1221733 -9.418489 -4.4587393 4.32782 10.451187 -3.741004 6.9920406 9.975126 28.840971 -9.618085 -5.1183853 -8.81712 0.14842819 3.893153 -0.12249929 0.35371298 13.418847 -7.001565 5.1012044 1.2289293 0.99927425 -16.792353 -14.3909445 -6.244989 -10.623276 4.3498635 -0.4776188 -19.263899 2.445179 15.57597 -14.617459 -2.5716944 -22.024107 -3.7913835 16.965937 -1.1333885 0.22333783 12.926021 0.62918 18.870947 14.441684 -3.612803 -6.8570967 -6.404595 16.4893 -35.48032 26.008724 26.376654 -1.5591103 19.53753 21.902296 -4.894663 -27.822388 19.277954 26.78473 17.462553 -2.3652709 -2.7919486 23.378483 17.744625 -16.46122 -3.3806796 -12.158503 6.5738297 28.500795 -34.157845 -0.14357504 12.4859 -18.130865 4.205945 19.125181 -9.044829 -32.447014 6.5166345 -6.4364557 2.6430426 17.655523 9.938855 21.93709 -19.721193 -23.54382 0.3454915 -17.612907 -13.290694 16.90415 -10.916174 33.5955 29.001999 -19.962788 7.1759467 16.449282 12.4991 15.485205 11.018256 6.517994 -9.292113 27.18846 17.116257 -25.208672 -2.8228667 13.001527 -1.129261 -24.343916 -4.459108 4.5781846 1.9861081 -21.366882 22.371271 -4.542929 4.4264426 17.256382 9.872528 5.869021 3.3315496 -4.6709557 -12.217215 16.245564 7.0336947 -1.5643693 6.942097 -7.286746 -18.932281 2.5252535 15.099242 1.2341318 -2.7376537 4.9800153 3.090169 8.229547 14.704756 -11.503449 13.945386 12.301198 -5.030307 14.178218 9.942124 -5.9964857 9.214104 9.214286 2.9403365 2.0053477 -9.066872 -26.257822 1.1401744 -25.659204 0.7491906 16.888645 1.0725627 3.577832 -7.5693097 17.949505 27.979355 -2.8213067 -17.144249 -1.9624294 13.9921 6.852346 -0.38942105 -8.751647 -5.77213 7.318613 -1.0773244 -7.8102155 -1.740493 -4.2228174 -9.859395 13.502746 6.1010447 -13.158741 5.235133 10.824622 9.43379 14.282988 -2.9963236 -9.09215 -3.1989987 10.231591 -11.853657 2.649844 -18.56438 8.1644945 -13.776906 -5.8413005 2.17851 -5.7851086 6.480039 -9.227015 0.8327583 4.2483644 7.7725973 -1.3107746 -6.6313148 14.50366 24.838806 32.528202 -3.727017 -5.182596 -0.6055974 6.195661 -3.47817 -24.510992 -13.006348 -10.724083 10.731685 10.71642 -1.5222148 20.869991 -13.116396 15.844334 4.1788836 14.624835 6.2029614 23.945261 -10.560027 15.106931 -22.306679 4.7641907 5.0139074 12.009608 12.826906	Rhod-2 dye is an organic bromide salt and a xanthene dye. It has a role as a fluorochrome. It contains a rhod-2(1+).
6440524	3.280738 6.2461305 1.1892478 -3.5246804 -0.566067 -5.5303965 -4.154834 2.3995678 -6.1938562 6.249443 8.70852 -6.9300814 2.2130246 1.134744 1.3631678 -4.313977 3.9129488 4.181007 -11.714189 2.3101912 -1.3202075 -3.3718846 -1.4508755 -8.702402 -4.6925716 5.9452953 1.4222169 10.220972 -3.8749819 -6.394083 0.13286906 -4.6169233 -2.0150182 5.311061 11.57638 5.3488503 -2.00667 9.787362 -0.22738035 4.5762057 -0.5259731 -6.0221214 -0.63756263 -1.2317445 -8.190919 2.1379967 -0.49508488 2.3307405 -1.7081678 5.9848723 6.7482066 3.8475063 6.8986087 5.922408 3.831111 -4.676768 -1.1291828 0.40105027 0.13546759 -3.515588 0.9778479 -9.236041 -0.4757668 11.239434 2.0996435 0.022195071 2.0066917 0.43765742 4.4753017 -8.488723 2.9103067 -1.2476305 -4.610251 2.1702921 0.0010943413 1.4347324 -3.8741043 8.200209 2.4605114 1.7841222 -4.1170273 -0.84655803 1.7413471 9.018989 2.1539485 -0.7263115 0.49022144 0.46421728 8.818495 -8.022441 1.8886064 4.353386 6.900446 -2.077012 -1.7762003 -1.4181535 0.6274397 0.58150524 2.3289192 2.4846349 3.6719973 0.92686766 -6.4352183 -0.6550809 -5.5475407 5.954158 0.08966304 0.34094176 3.8001182 7.2722225 -4.150511 2.6028666 -8.687556 -4.561271 0.6048839 0.50107366 -5.14923 6.0294456 6.622417 9.1380625 11.886504 1.6831853 0.03816051 -0.28822935 7.646367 -17.401302 9.367301 11.16944 -4.6350665 9.270284 9.094558 -6.184605 -5.223917 4.414316 9.470357 -2.544242 4.4876046 1.416935 11.780713 5.068943 -3.5428228 -0.11470247 2.3472235 5.2853093 9.948918 -12.885988 -4.590703 10.403901 -8.019142 0.1277286 0.60676885 -1.0819834 -9.999841 1.800259 -2.7278843 2.6784725 3.228162 8.705704 14.306461 -3.5418622 -12.184137 4.039596 -2.9447646 -5.2734203 7.9960446 -0.02667281 6.251819 9.817346 -4.54541 5.055504 1.5417403 6.8732758 0.8076745 2.4456196 -1.580959 1.8734103 11.495141 4.4685173 -6.205392 -4.9491844 -0.39279008 2.536896 -5.196445 0.29810178 7.1499906 2.3361156 -2.6831758 -2.418539 4.2780175 5.8665104 2.302604 9.498978 0.04472208 -0.23072165 1.5943731 5.462185 4.446883 4.2906556 5.508117 2.5448105 -1.9447074 0.6648504 2.3951924 2.7110868 3.2293546 -5.23734 0.4432114 -3.7618918 1.0486495 -0.8604157 -2.7519925 1.4603438 5.01534 -9.599643 3.1476867 -2.0914137 -0.5083455 -6.0438957 5.9253683 -4.651757 -3.6299846 7.3438582 -5.73792 5.1518445 -14.499008 2.8118262 -8.26514 -0.9852784 -4.0183244 5.152328 3.8765922 1.00899 -1.2699459 -4.371331 1.3658452 0.82327306 11.064932 -2.040288 -8.150519 -5.4628553 -2.280792 -2.0036786 0.6127901 -1.332105 1.0591515 3.1787605 -0.10136074 -1.1532772 -4.158432 8.760532 8.412805 1.5493448 -2.7737312 2.401911 4.351812 -2.4123378 8.544899 -5.04914 -9.188646 -5.6335926 2.6060247 -5.6677084 -2.735149 -3.132851 2.2089882 0.96079504 5.8216295 -4.413062 8.227095 -2.4510283 -5.073731 -1.406632 1.5101674 1.8177938 0.6250399 11.847965 -1.2703879 -0.6480757 6.4646845 -3.83704 -5.8961926 3.8561966 -1.8273234 0.60229605 6.906629 4.230583 -0.04699567 -4.5049357 8.407387 6.297868 5.3758554 0.29763895 7.1014194 -0.6483849 4.331056 -4.02553 3.0548434 0.26375157 1.935837 3.6498	(14S,15R)-EET is a 14,15-EET in which the epoxy moiety has 14S,15R-configuration. It is a conjugate acid of a (14S,15R)-EET(1-). It is an enantiomer of a (14R,15S)-EET.
5281139	-2.8215427 4.910712 0.8363246 0.2658998 -0.4172641 -13.600178 -1.1101729 -0.42146093 3.4070618 6.193355 1.5600933 -6.81429 -3.5611982 6.967851 5.429064 -2.3269227 3.5813785 -5.6944203 -18.245209 9.411443 -6.797599 -8.117183 -5.973509 -6.356636 -5.951847 0.56517506 1.5447211 6.5400863 -5.0346766 -5.0682764 -2.3272512 -1.2344269 -0.5347717 8.239543 10.302867 2.9387865 -5.5475307 8.586101 -0.114919156 1.059855 -5.2079034 0.11546147 0.52809966 6.452879 -5.341427 -1.48509 2.4938095 1.3081847 -2.6099646 13.22072 5.5751843 1.3930597 8.894806 2.725413 8.041608 2.2364736 -5.2093787 6.7807097 -1.2464447 -2.99745 3.5737631 -7.9478383 0.8635625 6.1867037 -5.287946 0.51486367 2.0613458 1.3375405 -0.4677803 -2.96347 3.696901 2.4359677 -5.1433496 1.8703433 -1.5618081 -4.2585998 -12.282328 8.336192 1.7381952 5.338413 -4.3572087 -4.5677977 -1.7257253 5.1582413 1.7999344 -2.6368082 2.0773735 2.6383574 6.4289804 -1.3828384 -1.1121305 0.018535137 -1.2550946 3.907341 0.8586448 -2.2266335 6.040339 -1.2117746 -1.1105968 0.10178876 2.3074698 2.0204854 -9.606035 -0.12328641 4.67696 1.637545 -2.2537448 2.0071244 2.2851782 3.4949043 -8.727012 1.9257258 -0.56366616 -2.7852192 4.3915086 -4.155008 -2.4273295 3.5237012 5.0755444 8.1833315 6.7530723 1.87857 -7.1410327 -5.176183 5.5225606 -9.610501 10.455368 4.4385705 -7.0942574 5.62842 2.524589 -0.070712 -5.328366 8.998551 9.51488 -1.9657304 2.8474371 -3.1277423 9.261768 5.6946783 -7.621775 0.3032499 2.5665631 3.221723 17.436876 -3.5823212 -5.495126 8.867133 -7.9832563 1.874177 5.304014 -1.8670341 -4.8918815 2.3294647 1.5496004 4.0434985 7.5232334 6.6339545 12.394175 -2.2479866 -10.504558 2.3823779 -5.1932263 0.10788769 3.4365506 -1.4635906 16.04099 4.4869523 -4.321109 -0.16617486 3.8213282 8.075186 4.613067 -1.7852687 -2.1026747 2.9815004 11.883456 9.017389 -1.9557827 -3.670707 -3.865061 3.8050961 -5.05365 -0.50804645 3.399951 0.23904106 -1.4065483 -5.431576 5.618232 1.2152491 7.603543 6.449553 2.5894697 3.2511525 -0.7897224 4.613069 3.5629342 1.6554372 2.766305 -0.68322116 -1.8640115 -5.260395 6.530615 7.2497225 3.2432916 -0.69145614 -1.5097485 -2.0360842 3.7196152 4.7047815 0.020775948 0.70272326 -2.9647946 -1.632137 -0.9923862 5.640223 -1.8980768 -0.8483671 2.8285847 -5.6295004 -3.7630115 0.32430735 -0.53424245 6.6734915 -7.633319 -4.9970536 -5.447986 3.1850927 2.1663947 4.3382096 2.4565725 3.687794 3.0870585 0.9510033 -0.9018445 -0.92169225 7.667793 -0.6531876 -10.108346 -5.2675953 -0.39796698 -3.8630338 2.1364827 -3.2711446 3.7670736 2.6214862 2.584234 -7.7307444 -3.2947214 0.64388883 2.4576044 5.2254877 -2.033243 3.448095 2.476069 2.9676104 3.39146 -10.026556 -4.608952 1.3117632 -1.0570135 -4.7933106 -0.6723798 -3.355187 -1.2009294 -3.140292 6.278562 4.1719537 6.7090807 2.073526 -1.5041971 -2.1668832 -0.5559906 6.4537754 10.535093 5.2560425 0.9521544 -2.5289357 5.8034434 -2.1161606 -5.4616547 -2.6123264 -2.3249178 3.0866032 10.016769 -6.408512 -0.3729604 -2.1126597 10.195842 4.656036 7.0167503 -4.2058473 12.004743 -2.0009286 1.564112 -7.0276623 -0.909652 -0.09638916 7.7140307 2.4283547	Progoitrin is the stereoisomer of xi-progoitrin that has R at the carbon bearing the allylic hydroxy group. It has a role as a plant metabolite. It is a conjugate acid of a progoitrin(1-).
7005101	0.57484627 5.695585 -1.3775172 -6.5837646 1.803104 -9.531595 -5.676263 4.573841 -6.3057017 4.4148026 5.2823687 -7.214314 0.394055 -2.4763522 0.30174685 -5.946216 -1.1385494 -0.6602608 -7.127384 2.393894 -5.475094 -2.6607459 -3.513416 -5.743158 -0.6354959 1.9037497 0.8480972 3.9273655 -2.4470286 -6.855606 -1.4890579 -3.4788556 0.2171824 3.827815 2.3366618 1.8583062 -1.1316538 3.3650572 1.236928 5.639851 -4.9342513 -0.7166249 -0.45859098 -1.0816768 -6.8586364 -1.0614995 1.2238923 -0.3645263 -4.6127524 4.251334 6.789973 0.59851265 2.5097528 3.290946 2.5424528 -1.7015396 0.52341753 -3.1890461 -5.1360536 -0.8284937 2.3398156 -1.902837 3.229984 1.6762418 -2.830128 5.5038285 1.8852656 1.2399857 -1.2239914 1.3809445 1.7722902 3.7433355 -7.167421 0.5344949 -4.5635996 -0.7895597 -2.6972775 -0.068432 0.91067934 7.32248 -3.4894075 -4.594495 -3.5789444 4.0295157 0.65912867 -3.3155255 1.747786 1.6011069 3.8581262 2.3234649 -1.0594978 -1.1088215 -2.0732276 2.250461 -1.80101 0.009133689 -0.09128317 -2.5135252 -4.617313 0.9391045 1.5506017 0.66103524 -4.960287 -3.1097436 1.0108138 -1.6201348 1.3853428 -3.1719754 0.45250988 3.1656039 -3.3232763 -2.603535 -4.298169 1.5055044 5.9348693 -3.3784847 5.576815 1.6424327 1.8117385 5.325311 3.985085 -2.6280866 -3.5315685 -0.03887464 3.1064196 -6.330897 6.557125 8.042805 1.7763419 0.773994 9.033734 -0.11954157 -4.2188835 5.3240585 3.3798473 -0.20011617 -1.9440922 -2.8652787 6.4290743 0.41030338 -0.7181026 -2.5125122 2.1929996 4.228777 8.041594 -6.5118656 -0.39519525 4.2978435 -6.4007688 0.9670125 5.44221 -1.4101212 -5.8317266 0.27906227 -0.33534676 -0.15003014 5.693038 1.3657634 4.257092 -3.800366 -5.6694093 -0.74493176 -1.7688545 -5.224894 4.620777 -5.0690613 9.07527 3.713524 -4.7305655 -1.6961851 -2.0686233 1.4511402 2.8156247 1.2213764 2.445963 -4.697713 6.149495 3.9255261 -7.230973 -9.788036 7.067631 -0.23216628 -4.2165318 0.18032181 3.688928 1.5965537 -4.863768 1.0651815 2.9710383 4.446058 8.744638 4.307764 -1.0864606 -1.5709968 -7.2827187 0.094557226 3.904428 2.5051975 1.6392894 -1.095827 -4.446386 -6.9668784 1.4485542 5.4939494 -0.7962387 -2.2370594 4.4138246 3.232705 5.524197 5.2652245 -1.62516 3.85318 1.0000165 -1.954034 3.694694 1.7275238 -5.122705 0.40536085 2.37533 -0.79199606 1.7051663 -3.3055077 -5.538183 0.5477245 -8.365736 1.3320018 0.6170995 -2.6733103 -4.704831 2.3522053 -1.7333486 3.8559084 -4.6162596 -1.3787515 1.800084 2.5664399 3.233272 -1.5488772 1.8516277 0.45915434 3.1098197 0.6905874 -2.6555347 -0.2679255 -0.6997212 -4.124674 1.701685 0.70901525 -3.3358574 3.6766934 5.3136034 2.8907852 0.5282146 4.3943706 -1.9871274 3.2287598 4.7837877 -5.1093173 1.3833209 -3.8782957 1.1990447 -4.0574284 -1.9096804 -0.019041233 0.9326985 0.38295883 -0.89369184 4.4578295 4.1332355 0.819426 -2.9249253 0.27466613 4.624628 5.120571 5.7881193 -2.5023096 2.640629 2.675914 -1.0690627 0.05413021 -3.1582122 -5.180982 -2.7763398 1.3904746 5.599401 -1.6177794 3.126157 -1.1163093 1.9326723 -2.6765218 7.7519903 0.18746929 3.7120209 -2.8870416 -0.1264643 -6.033056 1.4574074 1.0112128 4.0552707 4.4358025	N-benzoyl-D-arginine zwitterion is zwitterionic form of N-benzoyl-D-arginine resulting from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is a tautomer of a N-benzoyl-D-arginine.
6443564	8.783412 7.958105 1.8769951 -11.047137 -8.784268 -9.955907 -11.93078 2.1974576 -11.519459 14.252798 21.370575 -7.4027605 14.386106 5.9641843 8.19204 -11.717258 11.71557 0.14223906 -18.462416 0.6855508 1.8993601 -8.437704 -5.242287 -11.970244 -12.245009 -1.2899842 13.2135935 24.637598 -5.529047 -12.780552 -4.0049133 1.2634702 -3.4067101 3.4346516 20.674967 8.905299 5.2224646 0.18548697 6.275767 2.5618823 9.012917 -1.8629472 0.6500673 -5.9106264 -2.180263 8.685404 -1.6868851 -2.211114 -1.5034416 -3.514565 12.27686 1.725129 2.629602 7.1547656 1.6569904 -1.2059363 -7.284452 1.0679042 2.811854 -7.900098 8.649865 -1.8409312 -1.7120975 11.640611 -5.1206336 6.6923594 5.3861394 -0.15101027 10.639431 -10.889444 13.604437 1.7032187 -18.38213 -0.38931987 -6.767201 -1.4480051 -15.231143 8.417305 7.258358 5.2539372 -7.273277 1.1126567 -1.8389051 14.60824 1.4360594 -2.3659494 -8.474352 -7.793522 8.583142 -2.329419 0.9507089 2.2732434 11.172654 4.510461 -2.8103034 -0.018921942 2.667126 -2.150604 -2.671744 -1.317746 8.236495 -4.903867 -7.5775795 -3.2918403 -4.6899548 8.150689 -3.625105 -1.4999006 7.1301794 3.9902878 -3.483117 3.1123736 -18.088654 -10.596479 -1.9731154 -6.4612103 -8.729152 12.56456 7.326168 15.670471 12.524973 -3.198822 18.617998 2.9993782 7.6429086 -20.33347 11.880619 9.944796 -3.826604 9.6798525 3.8467221 -3.0001478 -13.961336 7.9061146 8.620254 -6.244187 -2.7612414 -2.108253 21.991173 13.155529 -2.6611671 0.21132725 2.0903473 8.790477 9.22853 -29.713226 -7.835341 6.7845697 -9.209403 -5.5583153 -10.14758 -0.9422314 -14.488604 9.104906 11.248168 -8.602743 -4.1223707 11.7557 18.390419 -6.9329176 -14.44548 11.790887 3.6039472 -9.43437 7.310805 2.902221 1.162451 17.30635 -9.401946 0.290985 0.2896667 19.607584 -3.1964865 9.267794 -8.181103 0.7974616 14.323231 8.692927 -3.6058033 -4.6243787 3.8549235 -1.1722075 -14.263543 -3.344928 2.5865307 2.3867204 -14.31997 1.0146595 -3.3575053 -0.38784558 5.8439713 13.589877 8.810111 -5.9646196 10.653428 9.472858 16.570751 -5.154517 9.330445 7.9791913 6.1566763 4.451099 0.6326442 3.4872968 -4.0082035 -4.7120724 5.813218 -9.020481 9.031772 -4.982225 -4.5022435 6.976127 8.276021 -7.5070505 8.3708725 -4.887949 5.5860953 -7.4121213 5.4395075 0.5528547 1.379438 13.804091 -9.630566 2.713589 -10.099999 11.013544 -4.78654 2.7157874 1.372816 8.819739 1.1878933 6.364346 0.44374442 -7.472233 2.9071946 -5.3487463 -4.01913 -11.457103 -9.2407465 -15.455888 -5.7057257 3.991566 0.99676096 -7.1352363 -3.7263532 10.711701 -6.0097237 2.545683 -7.169432 10.717683 3.5254905 2.934349 1.639869 1.8378184 1.4238358 -7.0630093 7.884249 0.22374335 -4.9026427 -5.662137 0.24223608 -10.293346 -8.568331 -2.8303242 -4.840169 11.604597 12.662932 5.488501 8.224294 -3.1185136 -6.9795704 -6.631818 3.29585 5.9470534 -7.209456 8.043508 -0.43541095 11.060649 5.7909513 -0.90685934 -17.494007 19.093819 -7.387555 -0.22028048 3.61274 3.1926622 -1.063672 1.4679221 9.245094 11.871496 9.06975 6.056002 0.76569706 3.1742804 -4.3877764 -3.6822023 -1.5067409 6.352486 5.9627595 3.0081513	4,4'-diaponeurosporenal is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been oxidised to the corresponding aldehyde. It is an apo carotenoid triterpenoid and an enal. It derives from a hydride of a 4,4'-diapolycopene.
17862689	1.8341278 1.9901036 1.5537724 -4.4903083 -1.2493153 -3.8902597 -0.7173435 4.663053 -3.7899847 4.5561333 3.4695885 -6.1383033 1.1198871 -0.56005025 -1.1512747 -2.440024 2.6803257 2.679365 -8.912275 0.11089277 -5.2922883 -4.586445 1.0309405 -11.032863 -3.4752147 4.060972 1.5529509 8.605696 -5.0173087 -4.1225595 0.30297902 -2.7965145 0.5172999 6.231596 4.711013 5.296703 -1.7613769 9.736275 -2.4384444 6.6125727 -2.728844 -5.0625095 0.31592107 -2.280373 -7.5759606 -0.0034995303 0.012365371 1.9248335 -0.47174478 5.633463 4.9029164 3.100715 4.9803147 3.7180057 3.4628515 -1.822085 1.9614168 -0.6182163 0.7814577 -3.6973364 0.49776793 -9.770916 2.9560587 10.479982 3.7088795 -0.3721445 1.1683016 -0.9618195 2.7037544 -0.6877307 -0.21340972 0.3041326 -4.7820187 5.4050817 -1.1755155 0.3687439 -0.8064579 4.0619364 1.3522658 0.64274955 -5.2333255 -1.0964284 1.0021435 5.598156 2.3713017 -2.3128164 3.2868185 3.0843444 9.076304 -2.9298635 1.1972288 3.1594708 3.5386324 0.18339252 1.1687405 1.3357626 1.3270601 0.6985597 3.442063 5.2658315 4.1953096 3.5406587 -3.0346704 -1.436555 -5.679065 3.2584937 -1.1696459 4.376015 2.7118511 7.657457 -4.2882023 2.200549 -6.7729063 -3.0497456 -0.11131717 -0.99043155 -1.1503104 3.554092 4.0761914 6.8029003 6.467067 3.0292082 -5.217202 -1.3026186 0.68479365 -9.097861 5.2400794 8.524191 -0.064511985 5.7099423 7.8725934 -4.717531 -4.6020145 3.0329995 5.2181077 -1.7211647 2.1994314 3.4249394 11.329117 -0.9937948 -7.3111014 0.64424634 0.49236003 5.002553 9.322135 -13.424756 -4.666759 7.6270857 -6.1106563 2.6489372 1.8291066 -2.184611 -6.827918 4.2445326 -3.425932 3.2591114 4.6260757 8.4521 10.775366 -0.17600282 -6.7709365 2.1979277 -4.61742 -6.3794847 2.6238074 0.8145161 7.295352 7.52792 -3.3952494 3.767371 3.3291118 8.387779 0.114175074 0.90633035 -1.6375419 -1.2699219 11.445562 6.004685 -9.2915 -8.496788 2.657889 -1.5100646 -4.672313 1.683703 5.650702 3.0517926 -2.1844018 0.94616866 3.9424543 6.2036977 3.1206856 9.131946 -1.064572 -1.1867199 1.419487 3.3255968 1.4569455 3.1323905 3.5674071 1.1618271 -5.098342 -0.61975026 2.9419684 3.0470212 -0.17177641 -4.610608 0.38479686 -0.643415 1.5693836 0.86293083 -0.25060812 0.28310713 2.9861948 -5.1553845 1.2369496 0.38662916 -6.233956 -0.75803685 7.259037 -1.5991328 -1.7651976 3.5722852 -3.7197087 4.1734896 -13.892534 0.057702705 -4.2074957 2.4689782 -3.719926 5.059247 0.88930035 2.6615791 -3.3887565 -2.749966 0.70804477 0.38063094 7.723003 0.5686144 -3.820156 -1.0602292 -0.5292907 -1.0665777 2.5484514 -1.9226707 3.9267378 2.7323024 1.1238554 -2.0914934 -4.6415 3.6336346 5.342363 2.1254256 -0.32231805 3.169498 -0.8904084 -2.4536562 4.3380923 -5.722238 -4.385869 -1.6128738 0.99654895 -3.2041914 -0.9027206 -3.9788833 3.2891672 0.22232686 2.439294 -5.248746 6.078046 -2.3527536 -2.9709895 -2.8532598 1.1022276 2.6198454 3.221398 6.2081537 -5.2345347 -2.6850743 3.2178736 -3.1724122 -6.1419926 -0.56522626 -3.7391188 -1.8232688 6.543372 1.3247582 0.053919673 -1.2034855 5.727887 4.484259 7.9054303 1.3357108 7.0572777 -2.7583816 0.76339275 -8.547343 2.890191 2.1890821 5.1298976 4.1082735	3,4-dihydroxy-4-methylhexadecanoic acid is a dihydroxy monocarboxylic acid that consists of palmitic acid bearing two hydroxy substituents at positions 3 and 4 and a methyl substituent at position 4. It is a branched-chain fatty acid, a long-chain fatty acid, a 3-hydroxy fatty acid and a dihydroxy monocarboxylic acid. It derives from a hexadecanoic acid.
6328134	0.623731 1.2025332 -0.1591923 -0.10203014 -1.8554616 -0.015962303 0.113304675 0.11830463 -1.1572056 1.5043684 2.7202652 -1.5853763 1.619982 3.16184e-05 0.29347324 -1.2542896 0.1666331 -0.6224801 -2.4479945 1.7359568 -1.5776937 -0.42678094 -0.46277767 -0.9084581 -2.0655093 0.0974426 -0.9242013 1.2603562 -0.6322688 -2.2391133 -1.0408888 -0.43998516 -0.18929991 2.0408883 1.6770035 0.7069572 -0.3657209 1.0899708 1.6856395 0.9125587 -1.0852519 -0.021532714 -0.22705263 -0.7403066 -0.8484012 0.51815075 1.3738879 -1.137712 -1.2113725 -0.13881391 2.004224 0.056521125 0.19648091 1.3074678 1.3007289 0.62915456 -0.14178884 -0.90250343 -1.0729795 -0.26090014 0.24488232 -1.4498081 0.06690923 2.3035808 -0.237329 1.2157922 0.51871866 -0.15877569 0.15741901 0.6006253 -0.18399152 0.35125324 -1.2019904 0.32799977 -0.44826645 0.1673783 -0.7386278 0.9763809 0.065392494 0.6994113 -0.73421735 -0.55081403 -0.06102197 1.4376941 -0.16385537 -0.84349626 0.09520346 0.5668475 2.289268 -0.37781656 -0.22044061 -0.091368526 0.29607666 0.42577907 -0.121613875 0.9146632 1.5078026 -0.8569848 0.53665555 0.10886773 0.9728625 -0.20847176 -0.6779436 -0.12945414 -0.79369134 -0.41760457 0.97868747 0.004160151 -0.624346 2.0198803 -0.7044248 0.031839967 -1.2787558 -0.15447822 -0.60187125 1.0570502 -0.61804134 -0.1547482 1.0724523 0.26529273 0.50782746 -0.42938486 -1.278116 -0.81618935 0.19763911 -1.3445047 1.3782128 1.2828801 0.6446219 0.9706252 1.6070074 -0.71130985 -1.8651022 1.4204161 1.2239729 0.41987193 1.042416 0.017149795 2.1569388 0.3035956 -0.33179936 0.9917078 -0.4271333 0.5021982 2.5439844 -1.8730559 -1.3827245 1.8391322 0.13248806 0.4794673 0.27525026 -0.14606492 -1.4609183 0.19757383 -0.41206717 0.9493899 1.1018952 1.4718739 1.0367172 -0.4530571 -1.2698845 0.08347806 -1.5528901 0.43271035 0.65056014 -1.4787848 3.1512744 1.9719701 -2.1577332 0.82213026 0.80620545 1.2576008 0.39761898 0.58085173 0.17886022 -0.2102855 2.802592 1.0497901 -0.35418576 -0.9263385 0.1315084 0.14644901 -1.2283542 -0.03355275 0.27893606 0.68921965 -1.6761659 0.8523022 0.36664796 -0.03784626 0.92921853 2.2335474 0.55229247 -0.4046688 0.7774749 0.6547545 1.4052477 -0.29286504 0.53302664 0.13783886 -0.99988353 -0.6479859 1.1349198 1.3590759 -0.03488959 -0.26870126 0.08139134 -0.23763643 0.120235816 1.445523 -0.54227483 0.52465916 1.1160948 -0.006958768 1.5373819 0.38900107 -1.6054102 0.8379923 1.6915085 1.0143995 0.5316884 -0.827348 -0.2148975 0.8727009 -2.9598238 0.09085694 -0.31556374 -0.2828752 -0.14992395 -0.20478538 1.5128112 1.7148466 0.25161427 -0.50303423 0.36397496 0.2414065 0.21131547 0.278857 -0.17320119 -0.17824025 0.40534523 -1.0553622 0.1456612 0.61255 -0.46123505 -0.840204 1.1513662 -0.66241336 -1.7705227 0.1010023 0.5350737 0.36333492 1.5296952 0.3943891 0.28297007 0.0904409 -0.050823815 -0.9501438 -0.11481626 -0.29557657 0.11835303 0.38685805 -1.5375944 -0.5944896 0.71654606 -0.8593209 0.4531936 -0.350868 1.9523597 0.09262383 0.033640623 -0.07106978 0.929932 0.5916591 1.6492182 -0.48796755 0.5951415 0.019492656 0.9391878 -1.0550764 -0.33220863 -1.0361155 -1.888146 1.0978537 2.513305 -0.2743662 0.064889714 -0.28194553 0.35514548 1.1731503 1.9260211 -0.34316427 1.3042653 -1.3400464 1.3443909 -0.7791772 -0.5508178 0.93707144 0.67169046 0.48345935	Fosetyl is a phosphonic ester that is the monoethyl ester of phosphonic acid. A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara. It has a role as an antifungal agrochemical. It is a conjugate acid of a fosetyl(1-).
90658775	4.357444 6.043974 1.4726214 -6.6336994 -0.6496 -5.2748413 -4.200011 4.613782 -6.576154 4.641026 6.803313 -6.721615 2.5272715 -0.055543095 -0.48213398 -5.0217996 1.5809157 3.9042203 -9.457709 1.4975169 -4.7607765 -4.5403647 -1.2010341 -10.052492 -3.7826078 5.698111 3.6226346 8.732399 -5.0374193 -6.110881 -0.7946018 -4.7138495 -1.8358985 5.438738 8.840173 5.6471653 -1.7849894 8.459299 -1.4915498 6.1682954 -0.6559968 -6.7866073 0.23502272 -0.5291235 -7.750458 2.5376256 -1.6973606 1.6924545 -1.8439382 3.0295405 6.496496 3.8771532 4.947211 5.3760896 2.1772566 -4.6336527 0.4694382 -0.7561374 1.0415003 -3.382049 -0.0041114613 -7.983891 0.15585554 8.903122 3.8926783 0.73399055 1.2255388 -1.3340938 3.6655014 -4.8297915 3.2014165 -0.7094103 -5.396403 2.1985435 -2.9544704 1.1582673 -2.8789034 4.948313 1.7380852 2.3062062 -4.983873 -1.2650822 0.95304173 6.8897285 1.3678961 -1.5498854 -0.2875486 1.5101732 8.499968 -4.11325 2.2928605 4.4507036 4.855008 -1.3113513 -0.6195639 0.96416104 -0.06469818 -0.07755058 1.647649 4.1491833 4.551273 1.8900944 -4.938045 -2.159202 -6.2273417 5.039933 -0.9445576 1.4211764 3.1590457 6.1070924 -4.707458 2.0471528 -8.438741 -2.6768823 0.21638237 -0.5547441 -3.062313 4.2798553 5.212919 8.365242 10.724277 1.1291718 -1.5988512 0.49569878 4.014662 -12.569886 6.51302 9.340313 -1.5533682 4.9656763 9.234139 -5.11087 -3.6700819 2.407849 5.9449854 -3.8700328 2.8010464 0.95251125 11.667317 0.58042157 -3.598756 1.1007526 1.5718113 5.3478174 8.134467 -12.523161 -3.4971323 7.2709384 -5.551551 0.08870219 -0.0738484 -1.0848222 -7.6334796 2.6316311 -1.7456557 0.2533619 2.53644 7.9556103 11.248159 -0.69999164 -9.262322 4.8234897 -1.847899 -5.8831143 6.8326044 -0.45421317 3.7515535 7.8156633 -3.441644 5.3961225 0.87101305 8.366899 -1.3925465 1.8321579 -2.4797244 0.9012612 10.598412 4.0978546 -6.986365 -9.036896 2.727399 1.4728384 -5.9436307 0.6152158 5.6008134 3.3909051 -3.7160904 -0.24890505 3.7840123 7.2872972 2.9574146 11.012012 -1.130835 -1.8812267 0.595282 3.3891895 3.6170697 4.1976037 4.7291613 0.9081153 -2.5921268 0.6037136 2.0336878 1.8816296 1.4841095 -5.2352805 1.1924067 -2.0200343 2.8591642 -0.23374045 -2.486416 0.8741201 4.840154 -7.136668 2.4664028 -2.8282118 -3.4589894 -4.2521358 5.8453736 -2.828421 -2.2851462 5.754732 -4.2209687 4.1153154 -13.9291 2.2420547 -4.7667966 0.36517414 -4.6930227 5.5019894 1.0861828 1.7689202 -2.1446362 -3.7285097 2.7209349 -1.5330516 7.3170137 -2.405676 -4.0607524 -3.2258196 -1.7818899 -2.093893 1.9353406 -3.5883505 2.7105968 3.772383 -0.608664 -0.56893426 -4.0579147 6.5194297 6.3551455 0.53981143 -0.54790455 2.6794288 1.3459766 -3.8301923 7.3273654 -3.4578462 -6.311703 -4.3574142 3.6123517 -5.080846 -1.7645049 -3.4951968 3.2570078 2.8167691 4.06067 -3.9421196 6.990488 -2.420447 -3.7432425 -2.654374 1.8533345 2.5683215 0.6611693 8.764563 -0.78060395 -0.15968305 4.8242297 -3.8774054 -6.1743546 2.297022 -3.175077 -0.2648385 7.351591 3.9280822 0.9213446 -1.3425295 6.018607 5.1922927 7.3787136 2.9068158 4.479332 -1.2528944 1.323447 -4.3374233 2.4374187 1.1995364 3.883635 3.1516461	9-HODE(1-) is a HODE(1-) that is the conjugate base of 9-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a linoleate. It is a conjugate base of a 9-HODE.
44611955	-5.1827836 9.6629505 -1.1794441 -7.2609196 3.2241318 -15.034593 -8.615539 5.582789 -9.231606 1.5729182 7.7886524 -8.607546 3.7212207 7.3754616 5.225634 -4.810178 2.3370705 3.1506622 -15.30986 9.963772 -11.646768 -4.4132624 -1.8045076 -10.868418 -1.0955048 -0.5999815 1.3039992 9.030579 -6.2740116 -8.958743 -4.578547 -4.959142 5.3290615 2.8938367 0.17475905 7.6773386 4.5961413 5.8908997 -0.99973434 8.559604 -3.956601 1.9021205 2.055118 -4.6943626 -10.063701 -4.773115 9.346154 -0.18900558 -3.9817 7.297676 10.769524 3.8435905 3.3043332 6.007905 -0.0042252243 -5.519089 -0.7802056 -6.8631887 -7.950235 -1.355275 -4.906215 -0.0053765923 4.8157907 3.1895938 -7.176652 8.773835 -2.355997 0.9110797 -1.5013926 3.5748615 -1.3736169 10.208783 -6.373523 0.143003 -4.6113963 0.74140465 -6.9624 4.2299805 5.375175 15.774763 -1.3208365 -4.244925 1.2960985 4.200832 -1.8737609 -2.3959162 6.533833 -0.6307469 8.919206 -0.08819896 -1.2665697 -5.8803205 -2.9394877 4.140538 0.2219969 1.9403023 -2.2088137 0.12534948 -16.634508 -0.105636574 -3.3068774 -0.44791844 -9.783221 -8.7221365 7.1678305 -3.5698683 3.4920032 -7.5336914 1.0406866 4.772586 -3.1227353 -13.866837 -10.473385 -0.7701262 9.205253 -8.1376095 11.15351 5.5660644 3.5409505 11.718995 2.636985 -2.5789077 -11.708447 0.22510745 15.363267 -12.67382 9.6989155 13.813538 3.1807115 3.53079 18.509172 0.63967097 -14.381352 7.7577667 13.493046 2.6370788 -7.13537 -13.240113 7.3796024 7.9963975 -4.9186597 -1.4446757 2.9939473 11.466901 21.11883 -14.314907 -0.3934856 2.4064043 -13.972915 4.7850113 15.184337 -6.142597 -21.087818 3.2716465 -3.3759565 -0.5145378 10.067629 0.40695578 5.670879 -13.926384 -6.3774843 1.5001005 -6.2278047 -11.895735 8.449539 -11.274487 18.86035 5.406253 -4.339815 -4.333809 -6.831089 1.1304026 9.5709095 -2.3028667 5.3292346 -8.550714 13.414122 4.7387486 -14.701249 -12.644117 19.67245 -3.3956733 -8.415385 0.7048319 12.488559 1.8122253 -12.603877 5.9827204 -0.47402838 2.7252023 17.862032 1.5682254 0.9921503 -8.620603 -10.681782 0.62775385 6.6621113 1.4468108 -2.2228324 -5.3156066 -1.6028271 -19.935051 4.861417 3.0500965 -0.11686784 0.6456389 6.330498 -0.04140106 13.389308 8.219321 -0.3891387 13.167299 2.7854662 0.5369723 10.355298 3.8765886 -11.480939 5.0539727 0.5758021 -5.3663793 2.4630384 -8.058451 -9.683779 -3.030683 -17.486479 2.2369134 5.5717688 -3.471033 -1.4685528 -0.8174873 1.0895102 12.315033 -0.89027125 -4.35213 -1.9997056 0.5345765 0.19982482 -0.23400307 2.1847372 1.4449916 5.6672153 -7.503072 -5.606806 -2.189861 1.1304884 -8.239653 2.3520432 -0.3836229 -8.473497 8.278246 6.6518655 12.073743 2.7184153 1.0950456 -11.921276 1.1653554 11.724473 -11.448117 4.5460124 -8.23431 -0.8479013 -7.2262225 -9.941613 4.0483904 -8.7541685 -1.731144 1.5266066 4.8727574 4.950937 2.063313 1.6968573 -1.3152673 3.0514634 16.744524 19.984219 -8.847979 6.0354614 8.315333 -4.311301 -4.2410574 -11.011014 -12.083083 -10.192437 13.022783 9.639213 -6.4103403 8.225138 1.1643492 9.546459 -4.4323936 10.906401 2.199584 11.465352 -6.9927692 1.3491037 -4.827463 2.6332164 1.4599124 4.3935213 6.7836967	Phe-Trp-Trp is a tripeptide composed of L-phenylalanine and two L-tryptophan units joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-tryptophan.
11506771	-1.5015963 2.4393954 -0.8179719 -4.7939024 0.07029821 -5.49181 -0.16930248 2.7592971 -2.1863225 2.1023839 2.6575975 -4.446587 0.79879266 -3.900023 -0.76787853 -3.6796973 -0.15490572 -1.5178317 -5.4739027 2.3003523 -3.5657213 -4.3991876 -2.3624637 -5.617452 -1.3718367 1.7124164 3.6280005 2.6388874 -2.426277 -5.1218586 -0.43057922 -2.4910638 0.7853256 4.9412265 2.0876067 3.6905725 -1.5071311 4.0721874 1.5577984 5.785848 -2.2885299 0.31151962 -1.3139343 -0.9666947 -5.8393946 -0.06071844 -0.83585715 2.0300183 -2.230101 4.7143493 3.4738047 1.3607095 1.2009256 3.3822975 4.2381654 -0.75095177 2.0484345 1.0884587 -0.14079952 -2.1227233 0.89368117 -1.7764107 3.8898823 2.2819288 -3.6957386 3.1617076 3.5392451 1.5410966 0.06728767 0.94088167 1.8429983 2.886806 -5.7512274 0.6802333 -2.5028908 -0.9715464 -3.5389583 -0.52001345 1.0648854 3.4458196 -5.8280325 -3.9010224 -3.121761 4.1646304 3.6677892 -3.0633643 -0.8422406 2.3811255 3.5138419 0.24417764 -1.0746623 1.4926199 -0.22632524 4.3564963 -0.86138076 -0.21037428 1.4413489 -1.9454744 -1.8042037 0.83686084 2.7367759 1.3221661 -3.3547885 -2.2475522 -0.587085 -1.4017824 -2.0391858 -0.16380347 -0.121742204 4.548311 -3.6874583 -1.3113575 -3.9669268 0.76196426 1.9273442 -2.3357947 1.6125621 3.5314226 0.95800894 4.811375 1.8988993 0.09013437 -2.4531407 -0.9681056 1.3295475 -4.5053654 6.5172668 5.8252196 -1.151316 2.7410371 5.7030916 0.66139483 -4.614529 5.184077 3.8229797 -1.4028306 -1.6630819 -0.08020306 9.714709 1.1216905 -0.6334686 -2.2775295 0.8399789 4.427666 5.9096212 -7.262592 -2.0169568 4.4373784 -4.3614874 0.2460581 1.1659617 -0.3242212 -2.5378716 2.2293167 -0.058834985 -0.29547602 5.813384 2.5216393 5.4182363 -2.0209694 -7.01461 -0.4531059 -2.2139301 -3.8683248 2.4521053 -3.7676601 6.441149 3.8112497 -4.8540335 0.30020186 -0.8885679 3.4317055 1.9173645 1.0647249 0.18848158 -2.3623655 7.6461325 6.628991 -5.9850817 -7.4354153 3.2223759 -1.9113336 -3.7645576 2.6833785 3.1771717 2.6095157 -2.3928394 0.09954793 2.719776 2.901892 5.004386 4.5261164 1.3654358 -1.7554814 -2.1607277 1.211046 2.9974802 2.2652586 2.0292773 -0.79081815 -4.410723 -2.3347142 1.031115 4.260381 -1.6532649 -2.3123958 3.267679 2.2364826 2.2706292 3.0305533 0.19422846 0.7786524 0.7580666 -2.4017596 2.9685845 1.9347123 -4.6028447 -0.7579068 3.2624466 0.7253464 0.21326399 3.31728 -4.229197 2.9481072 -5.8574996 1.1794714 -2.045905 2.1826096 -3.8400002 3.4192114 -1.1602731 1.3355404 -5.7716737 -2.1361086 1.5190866 2.3429198 3.2074058 -0.5765741 -1.4308047 0.0456028 2.6127813 1.8830607 -0.333432 -0.9403169 0.73565423 -2.7917788 0.807115 -1.2569505 -2.5489578 1.7659274 5.6369123 1.0911409 -0.46386445 3.0273647 -2.1630776 0.5287918 4.4411273 -2.9725137 0.98617506 -1.3620152 0.92454594 -4.795266 -0.97691536 -1.0064491 0.8870751 0.6910344 2.5625014 3.1602778 4.5372767 -3.0549781 -2.347858 0.2777407 3.33369 3.4365373 3.2199106 -0.48908812 -1.4508047 -0.2789067 -0.09528586 -0.22038236 -3.9088385 0.2523472 1.0315465 0.20159833 4.308749 -0.99288374 0.57037264 0.8051654 2.543806 -1.2295419 7.293458 -2.3789532 2.9113765 -1.3692156 -0.70156777 -5.2205987 1.5886261 0.31967622 4.0403104 2.5226684	N-acetylcitrulline is an N-acetyl-amino acid that is the N(alpha)-acetyl derivative of citrulline. It is a member of ureas, a monocarboxylic acid and a N-acetyl-amino acid. It derives from a citrulline.
70788991	-14.236817 36.756607 17.673603 -8.460372 -5.528306 -92.64484 9.551487 -1.6927252 50.399815 21.324747 4.8021455 -22.860678 -40.681423 21.506594 20.381258 -9.465215 25.945778 -39.245586 -108.16669 55.041138 -28.768436 -77.89761 -54.89583 -26.554161 -37.56424 12.16409 19.347006 33.05082 5.7610593 -33.803738 14.041223 -17.977837 10.201538 44.366577 74.58468 6.657703 -24.777521 50.751778 7.6424704 2.902485 -50.416466 25.149097 -1.5829749 1.93455 -18.1556 -0.72151196 -5.028134 35.62994 -13.697357 94.836334 39.933765 -13.699221 46.779343 14.810834 67.99571 3.7787616 -12.557995 53.59608 -16.91593 -13.292089 27.48178 -36.838085 10.039239 35.602066 -33.326973 -0.83523476 29.83019 16.270636 -0.42382208 -31.73824 3.9796264 22.631504 -55.89329 16.516977 -1.8128523 -27.072277 -78.03265 50.41524 1.3434439 15.786829 -50.432617 -37.151917 -24.73539 17.151089 30.914654 -18.998976 40.19995 15.6079445 44.191334 -11.552969 -5.2748294 -1.7385832 -1.5468456 23.805725 -10.521622 -10.01679 41.53264 9.439086 -6.9043326 -18.969742 48.861847 -5.9936433 -66.385025 -9.793527 38.63342 13.732963 -14.957027 7.0737467 6.007722 31.331228 -35.21327 22.543146 10.135513 -7.215304 69.865234 -43.859688 -21.833023 29.300293 48.695778 38.58734 37.584385 17.856333 -53.71519 -17.556698 37.578304 -86.77126 75.45273 46.474243 -55.309696 39.858013 1.7018341 27.475872 -69.80144 79.31689 100.76656 14.37542 17.962652 -14.561704 86.45199 62.57923 -35.83947 -4.314836 13.656386 26.598581 101.87868 -49.53925 -34.753033 77.79113 -54.228832 8.135619 30.955719 23.826778 -51.479267 20.928438 8.587989 25.03462 87.72299 51.436714 93.29377 -21.948793 -87.96245 -1.4781635 -45.23622 -4.26268 23.927887 -14.921518 128.2013 35.14752 -56.98088 2.9138975 35.669304 51.504356 43.162624 -12.298434 -18.113022 2.560302 76.07517 70.19136 -19.67301 -14.339678 -46.341946 5.746549 -50.0648 9.861441 9.066238 -10.149589 8.279884 -31.220404 21.894575 -0.8428396 36.76795 27.724573 16.131586 24.54775 7.2743196 34.71682 17.868706 7.3107214 13.421195 9.440117 -0.3933263 -3.6859334 27.00446 62.44903 26.000267 -6.286073 -2.7217515 -0.9860683 0.16132143 35.90426 15.893989 -12.673509 -32.69296 -15.176437 -17.256664 39.904533 -16.146187 -4.038156 28.269552 -22.379782 -6.5373273 3.9033484 -9.64214 49.04482 -30.020967 -39.915325 -44.462776 24.815 12.085099 31.19406 1.0617104 14.05739 7.5085416 1.911207 -3.1719983 4.2652 45.85606 -1.5026232 -69.449 -36.2376 -8.123751 -1.736755 -2.0826142 -14.506415 40.35616 5.6052666 3.8951442 -30.852695 -17.303394 -6.7135987 23.097622 16.932014 -27.001928 28.66031 24.822968 34.41723 4.85996 -64.33612 -26.539572 16.534353 -29.77021 -33.69233 11.361596 -6.6775966 10.111634 -18.190926 33.35659 27.425568 51.749405 -18.239151 7.3279595 5.2841806 2.2186122 7.5014896 72.02914 64.96813 -12.415346 -31.829046 31.471193 30.360527 -2.8801658 -6.1505785 13.712198 4.418121 47.674744 -41.45522 -28.195122 -12.618096 56.55701 12.344839 34.04591 -37.49588 87.044334 -13.816365 16.032536 -79.523674 -15.924547 -18.699816 43.017906 23.540216	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide (an undecasaccharide derivative) comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->4), (1->2), (1->6), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->3) an alpha-sialyl-(2->6)- beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-alpha-D-mannosyl branch. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
21919	-0.63429356 1.1876103 0.09314194 -1.383077 -2.2888203 -3.4544299 0.2195107 1.3956815 -0.6900123 1.9672377 0.48452827 -2.002176 0.6719012 -2.0259306 -0.2726177 -1.3843751 1.2736039 -0.3403932 -3.5487993 1.0266541 -0.47514975 -4.00367 -0.902651 -3.6860952 -0.85609245 0.30279577 1.7694014 2.8611112 -1.1840237 -3.3054743 -1.4031246 -1.6453253 0.56613034 1.8746046 0.81254125 2.8728 -0.5230433 3.0242646 1.339364 4.0307417 -1.2399231 1.549352 0.2826722 -0.56997514 -2.4785304 1.0399518 0.0639372 0.5862496 -1.0821519 1.8837161 3.0561907 0.64884484 0.7394907 2.2934246 2.336157 0.6840033 0.20530288 -0.6365298 0.76462495 -0.80945235 0.27078098 -1.8320653 0.58685285 1.4079566 -3.224783 1.9456015 1.9039747 0.3100087 1.2391634 1.24165 2.618981 2.4701083 -3.4349778 0.008558415 -1.1386403 -1.5573843 -3.2092192 -0.09229748 0.96419406 1.7149231 -2.4952815 -2.5867503 -0.9327011 1.8786179 2.6079645 -1.9445403 -1.1397479 1.080127 0.82958615 0.015844334 -0.47088188 0.7144454 1.0808845 3.0410976 -0.9930439 0.3036263 1.7947009 -2.0396252 -1.5893489 -1.2902689 1.5882427 -0.9699004 -2.3811166 -2.114865 -1.5468165 -0.8912574 -2.1414716 -0.5656856 0.28816536 2.3773277 0.1553621 -0.8289396 -3.3486423 -0.12864533 0.690298 -0.25906986 1.3254946 2.7323682 0.34426326 2.3105018 0.10513954 -0.18962464 -0.27045155 -1.496989 -0.28856736 -1.9536209 3.750281 3.1740568 -0.6630032 1.6656299 2.44074 0.5005364 -4.1117487 2.6559975 2.875302 0.79086447 -0.5414735 0.5495341 6.3256836 1.649569 -0.84616065 -0.54634535 -1.8274668 2.86077 3.720005 -5.3475347 -1.2280158 1.6100006 -0.579366 0.86706 -0.10581356 -0.63399655 -2.9474618 0.35304645 1.0043294 0.70396614 3.839453 1.4874417 3.3390174 -1.2360405 -4.815869 1.0588644 -0.019803204 -2.5926602 -0.12007728 -2.4190493 3.9365957 3.006412 -3.1880429 0.7617742 0.110277236 2.3202462 2.1074367 1.0242304 -0.12861049 -0.32085833 4.262436 4.0351524 -1.7125872 -2.9637394 2.2031183 -1.5188656 -3.8724148 0.8711226 1.028958 0.7841746 -3.6938214 0.9727808 0.31349978 0.38586596 2.7224069 2.816016 2.5144715 -0.9218449 -1.0273284 0.4260377 3.1394925 1.4436789 0.72581446 -0.3570279 -3.978436 -0.8464821 0.26587853 2.4439354 -1.3183084 -1.3383185 2.2425187 0.42697114 1.6783156 1.9416058 0.7762272 0.28681067 1.0557826 -1.3431817 3.1596003 0.25095966 -2.4776895 -1.7580981 2.7147896 0.43492988 -0.17087434 3.9284012 -3.1173537 2.2111695 -3.6943967 1.4610682 -0.73672557 2.8700933 -1.6580055 1.0280519 1.2350122 1.8013892 -2.8521395 -1.6601267 0.49401844 0.6498595 1.3383777 -1.2451261 -2.7618887 -1.3217555 0.772467 1.5563934 -0.8316182 -0.1975784 0.2251707 -2.8749895 -0.2080887 0.3067357 -2.221218 -0.27864182 3.0997424 0.9923792 -1.1246278 0.6893891 -0.94023544 -0.429833 1.9364455 -0.89053774 0.4606633 -1.468223 0.06688077 -4.2270193 -0.17764032 -1.3437464 -0.75650644 1.1306406 1.3344636 0.38640425 1.094702 -2.1101213 -1.484741 0.76149845 2.063008 3.3586082 1.2684085 -0.13412838 -2.069215 -1.1243333 -1.131683 -0.2925936 -3.0742824 1.5488919 1.072876 -1.2347401 0.42114246 -1.0641781 1.447316 0.31158864 1.4301063 -0.01687555 4.3976374 -0.8977148 1.1422491 -1.1908329 -0.22444792 -2.605908 1.4757512 -0.31225854 2.8173475 2.1969056	Acetylpyruvic acid is a dioxo monocarboxylic acid that is pentanoic acid carrying two oxo groups at positions 2 and 4. It has a role as a bacterial metabolite. It is a dioxo monocarboxylic acid and a beta-diketone. It derives from a valeric acid. It is a conjugate acid of an acetylpyruvate.
11865404	8.690485 4.0925612 0.36231965 -3.6432955 -7.181796 -3.7948737 -5.4751544 -1.856454 4.7129292 10.917494 12.7842455 -9.8224 -4.239862 15.666957 5.088904 0.028262898 18.04774 -4.05044 -8.879571 6.3195767 -4.984193 -16.864597 -11.318367 2.0432422 -11.113553 4.903654 -0.67007184 18.551588 -0.7801814 -10.629461 2.833284 2.0173953 -3.2228613 7.6360726 14.393114 -0.93953705 -1.795186 6.8852654 -7.308987 1.0953339 -9.270959 6.29746 22.298191 -4.555711 -3.101438 -1.0461049 1.1177694 -1.0493597 -4.3862705 4.009385 9.104566 -9.5208025 5.9580016 0.93667805 2.3979533 14.005034 0.31557462 12.064047 -1.667598 -0.6160234 12.003664 -10.223018 -5.1627936 18.257683 -6.758278 -5.7569346 3.085831 4.4536557 2.4310536 -5.680619 -8.215813 -0.05683271 -11.453194 -3.9075794 6.453849 -5.9967685 1.5122969 13.437136 4.5867605 6.357907 -4.3079615 -3.3548095 -1.6481696 10.364175 4.4309144 -6.596052 3.0897162 -6.7275877 12.640721 -2.5457945 6.5624084 -1.7126031 -6.6496 3.9837189 -0.594013 8.088508 -0.264505 5.410707 -10.289996 -4.579421 1.788211 -14.761251 -6.34165 2.9150176 5.6545243 8.46324 -9.49709 -14.262626 -4.555202 12.075984 -11.036036 8.509119 4.156022 -1.096297 10.401731 -6.5540905 0.8759131 -4.1892805 8.024169 11.529336 4.946119 5.7150283 -4.778329 -3.0724604 13.494273 -14.859003 11.270475 3.4546487 -3.7964609 10.166754 0.3339493 2.1512966 -13.855014 2.3128562 11.303114 7.4926405 4.3033767 3.100452 14.1377125 9.585367 -8.576565 0.38895562 2.8635926 6.4958863 2.1367216 -10.541904 -9.613043 6.0331745 -3.6770782 -0.6752182 -8.838176 -3.139236 -8.312144 3.2166462 8.860133 -1.4277604 5.322209 6.568291 10.520832 -5.225378 -5.122988 2.9370146 -7.515922 -4.0637183 -17.104525 0.7478127 11.75828 2.5602646 -8.667832 -5.3820496 3.9576938 8.335485 -0.42109627 1.4221019 -3.323131 -3.976138 -2.610943 9.27324 -1.983344 2.5831866 -6.697845 6.3759356 -10.075417 -0.29804066 7.6440964 0.047476426 -9.884925 3.3034587 2.8660543 1.9593017 11.785467 6.5326877 5.9836435 -9.460682 5.8143816 0.8161362 10.425121 -2.8274074 2.692654 3.5746925 2.9517443 4.6943674 7.14826 12.515085 4.5073442 5.7464595 10.095696 -1.3862956 4.6957827 8.043053 0.85857856 -1.6941736 -11.089636 -9.261374 5.190561 1.2708589 0.009177685 -3.9879947 2.0921044 5.079808 8.568357 -6.7786374 -8.432666 -1.6008855 0.6652725 -14.004342 -3.4242723 4.0969834 2.459821 10.304929 -2.310287 2.075456 5.118886 -6.7269716 3.5947063 4.4984226 5.3756123 -1.0460618 -4.038082 -15.295676 -5.8779864 1.2880225 -8.09731 2.9480116 -9.123653 -3.701894 -1.1782665 10.400072 -5.9021077 -8.018317 1.5776434 2.8826756 -3.7905133 0.8477086 0.95169085 13.236681 6.734221 -5.788888 4.6006436 -1.6313682 -11.761951 2.9906607 -8.365805 -0.09820126 -5.226386 -7.8045444 3.836375 -0.7102133 7.492583 -5.547892 1.2988197 -0.5457862 -4.2781343 16.382952 8.854102 -1.8210485 -3.0053337 3.7465708 -4.4970446 -8.255625 -14.611889 -3.8421888 -0.67885494 -0.08638811 -1.2866902 -7.326372 -15.7737665 0.8536774 12.283193 5.761449 9.649639 -2.019606 18.234114 6.285347 -7.334678 -17.486252 0.68801934 -4.839446 4.125009 9.053581	Oleanolate is a monocarboxylic acid anion that is the conjugate base of oleanolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of an oleanolic acid.
11304743	-0.96575093 10.61671 -5.3595 -4.8449464 3.3938763 -8.395609 -13.514694 5.6129003 -3.8560746 7.1740556 9.014109 -10.92747 0.61706614 13.523205 5.3899136 -4.6830664 4.521896 0.52540267 -17.164951 6.611603 -7.123624 -1.6583751 -3.8073316 -7.0419264 -3.7438037 -2.2605608 -3.2040977 7.5372066 0.28075922 -8.799036 1.5479801 3.1581604 2.331482 8.18506 4.1554193 4.8329196 3.4497952 6.2084975 3.5713995 -4.1139913 -2.9694703 3.074488 1.0161486 -5.3838887 -5.5818386 -3.2234511 9.024116 -6.281064 1.6073132 2.7896338 8.316919 -0.7078951 5.63637 5.8405824 -2.6008232 -0.6581289 -0.6465902 -9.016437 -7.9083734 -4.803189 -1.9680122 -0.7168683 1.4047905 4.879994 -5.3614464 0.7546226 -1.5741122 -0.09955088 -2.400794 8.280589 -0.70878303 1.078351 -7.1350675 -0.3778457 -4.438853 1.641759 -4.270348 9.399229 10.53799 9.88798 2.01712 -4.9288344 2.3396244 3.5564325 -2.412507 0.5297708 4.049764 0.1358774 10.34108 -5.4698257 -5.947688 -8.243319 0.3506139 -1.1010851 -0.5193906 2.6814997 -0.16943446 -1.7685461 -3.7411466 0.9612534 -2.0644813 -7.1404095 -7.4212437 -2.8184958 2.543519 2.3109915 4.931813 -3.709349 0.112181336 3.9124355 -6.381802 -3.5488021 -8.768318 -7.1022916 11.43037 -5.8855076 4.768605 5.637915 3.950563 8.679253 7.469562 -4.4684567 -11.60379 0.3351672 11.529249 -8.115486 14.647145 6.4052896 0.09949979 6.1253557 10.581713 0.60837525 -14.789697 7.450397 14.847672 4.6507254 -1.3406264 -5.9370027 6.112496 8.714608 -3.3292184 -1.5109 -0.77266705 6.658033 11.129383 -8.520687 -4.3323283 6.6297183 -13.873705 2.4560075 12.975236 -5.715682 -17.536116 3.562181 -4.881665 -2.6435788 7.77497 3.022241 4.0316057 -11.774233 -0.6723435 -3.1380434 -10.783633 -4.4866896 5.1336684 -9.45306 17.88928 6.6313453 -1.3524758 -0.80867547 0.8372178 -5.7961345 13.17608 -1.1914343 7.8094854 -5.6679077 5.3531017 -1.6611607 -3.7091916 1.3264966 9.433621 -2.210036 -1.0397085 -4.3015094 10.449593 -0.9954494 -9.296542 6.743665 -1.7171916 -1.3916811 15.73411 -3.004023 -2.3194273 -4.390294 -5.62483 -4.067137 0.16942115 -4.6964765 -0.7672773 -1.055854 5.812598 -10.725259 3.2186177 3.7902653 0.40450653 4.3269434 1.7691147 -3.4060738 11.785806 5.3342395 -2.8235908 13.65877 7.547262 10.236384 8.5125265 7.0149155 -0.9845429 9.2350025 -4.629929 -2.7382197 3.1391497 -19.764334 -8.977912 -1.8064623 -12.004591 -2.0284019 10.09841 -8.517849 4.11044 -6.451794 1.9505827 12.72759 0.4946381 -4.9446154 -1.3378056 5.669555 -0.14894263 0.6289736 4.7388735 -0.07319561 2.8063912 -8.864757 -7.2532105 1.5186296 -1.7599058 -3.1233428 6.7423697 1.6111664 -4.9945955 1.4078169 4.3880363 4.9668603 9.079119 -1.1705267 -5.30711 2.588836 4.4140697 -10.267018 1.8648897 -10.113234 -1.7834781 -3.5524719 -7.2822385 8.120851 -6.155319 -0.19589017 -3.8314428 2.7952893 -0.02070354 7.3293557 2.0482993 1.3320093 5.9934177 9.551234 17.408018 -8.726313 5.258264 2.0017514 -1.7784894 -2.422337 -7.5339417 -8.073702 -4.929046 7.886232 3.2352743 -4.2584224 8.168842 -3.7899745 2.0084937 -5.888648 4.6732054 1.3702998 8.962188 -5.436166 2.1489708 -8.908024 2.1460617 7.33078 -0.15582497 3.3023162	Riociguat is a carbamate ester that is the methyl ester of {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}methylcarbamic acid. It is used for treatment of chronic thromboembolic pulmonary hypertension and pulmonary arterial hypertension It has a role as a soluble guanylate cyclase activator and an antihypertensive agent. It is a pyrazolopyridine, an aminopyrimidine, an organofluorine compound and a carbamate ester.
59943034	1.2518165 1.0751284 1.8632659 -3.1283426 -0.23981506 -3.2911985 -0.91994584 1.9671984 -2.512467 1.7708757 3.9154243 -4.2392416 0.17954835 -1.7862828 -1.8603061 -2.1757777 -2.7884634 0.82141286 -2.1972096 -0.22636425 -4.48895 -2.968386 -1.8092101 -4.4565864 -0.37320423 2.5377498 0.94580907 1.5970922 -1.294251 -2.9944155 -0.33819023 -3.8020284 -0.65375257 2.3642962 2.5672364 1.6635697 -1.086088 3.2091804 0.3773028 4.228839 -1.6861812 -4.316082 -0.13944843 -0.475807 -2.9224498 1.3356662 -0.09449763 0.9964695 -1.136915 2.5179276 4.1445546 0.5132657 2.0026515 2.2995734 1.6668607 -1.6109686 2.0481014 -1.2673316 -1.0813792 -0.09229936 -0.27437633 -2.7960708 1.1381817 3.4002433 0.3156203 1.5974805 0.5859349 -1.2098758 1.2547683 -0.52100766 0.18138963 0.35232517 -2.3408978 0.0671656 -2.126944 0.21760853 -1.1996472 0.77851206 -0.44221777 1.6750041 -2.4019597 -1.7478477 -0.112978 2.2517395 1.2051457 -1.6795279 1.5492139 2.4161198 1.5499538 0.8455147 0.4838944 2.1670585 0.042610154 -0.3106455 -1.7133673 1.1603476 0.43801913 -0.077536575 0.21701404 0.8641203 1.560555 1.3309518 -2.0900202 -1.0876645 -2.407132 0.6355649 0.46572328 -0.5042001 -0.14605075 2.5442533 -1.6773732 -0.5779766 -2.4292321 0.0770508 1.9007001 -0.47105718 0.83477867 0.80677 3.3614802 2.0520306 4.1251826 0.21641469 -2.7521853 -1.0277065 0.27371132 -3.7253902 3.2360382 4.5453153 0.5445353 0.44481468 4.393541 -1.0595927 -2.7235618 1.6003472 1.7773162 0.25665188 1.5366535 -0.0033728592 5.313563 -0.8643749 -1.5362912 -0.09702015 1.0339793 3.432671 4.011673 -3.831788 0.012699805 2.9703686 -1.2623469 1.2043864 -0.16853583 1.2799078 -3.8130515 -0.20770909 0.1624746 0.20499556 2.9198413 2.3808553 3.12082 0.3713447 -3.6623273 1.4912522 -1.1063068 -3.514052 1.8998067 -2.8748932 2.62362 2.0511096 -3.2140572 2.9308126 0.9662125 3.787754 -0.4770094 -0.2918325 0.090356156 -0.9007577 4.7038355 2.2158692 -2.6917055 -6.0583487 2.681686 1.135595 -2.0785737 0.79781216 2.0336704 0.05389525 -1.8975695 0.58808 2.0606403 3.267031 2.0140367 5.7554564 -0.93390954 -0.8226751 -2.649589 0.8589968 0.040893137 1.9345118 1.5389112 0.38097572 -3.0561795 0.051838085 0.8524517 1.996009 -0.13710451 -1.328626 1.3759534 0.28111315 0.8789942 1.9431946 -1.7104627 -0.7561852 0.5128376 -1.7043864 0.8617223 0.09051031 -2.8817756 -1.1772027 2.0016422 -0.44684863 -0.38920927 2.4436052 -1.7670915 1.3470414 -5.974778 -0.060031533 -1.5999564 -0.6650582 -3.1043596 2.7091246 -0.6064585 1.9786644 -2.2650938 -1.7738389 2.3141227 -0.48437428 3.468789 -0.49535695 -0.34884813 1.0762819 1.3903956 -0.029456623 0.1486733 -0.9155239 1.3486385 -0.9511853 -0.27562243 1.0370989 -3.0055194 2.1935368 2.7014453 0.81153715 -0.2702173 2.0829358 -0.17418312 -0.45189 2.4051614 -3.6854684 0.2662956 -1.0887481 1.257726 -1.5210345 0.26528046 -1.3352947 1.9128674 1.4944736 1.3356009 -1.0015378 4.6077266 -0.5543028 -1.3570644 -0.77660865 1.6844605 2.1858795 2.4143624 0.7638962 0.6070014 -0.2160041 0.0046937466 -1.8586526 -1.9205467 -0.61902565 -2.489974 -0.67283475 3.7857676 0.8240105 0.13172956 -0.2398785 2.2044752 0.94030863 5.3646646 1.8354874 2.3854916 -2.0885582 0.15641128 -3.6161418 0.056211047 0.012544878 2.572176 1.713438	2-aminoheptanoic acid zwitterion is an alpha-amino acid zwitterion that is 2-aminoheptanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a 2-aminoheptanoic acid.
72551490	9.7205715 29.08169 5.738919 -13.667743 6.6462283 -30.716995 -9.1112175 17.17054 -6.857573 21.131248 28.83231 -22.981216 3.0450013 9.40807 7.451862 -11.514834 10.969413 7.8846426 -46.44674 16.506424 -21.47288 -19.159658 -16.942053 -28.879389 -22.216116 15.123446 6.215876 31.057497 -13.190647 -19.813263 1.3781651 -7.046591 -1.7144328 20.751726 34.816025 17.011019 1.4739591 32.517075 -1.5505984 10.519048 -10.7108755 -12.30688 -8.180898 -9.146158 -30.323767 2.3822222 5.663912 3.445988 -5.3015704 17.327583 30.431862 7.605206 21.100285 17.77691 22.240875 -14.057831 1.5270605 0.9850489 -7.0214324 -18.671192 4.26916 -25.988745 11.109202 32.86453 1.2737154 -0.04182189 7.2606053 1.0681391 10.243247 -7.432064 4.606171 3.7921014 -24.974035 13.872719 -1.9909362 7.7371354 -19.78179 20.130096 10.550685 9.161912 -15.091086 -7.9617996 3.049051 22.45674 5.411347 -4.200684 12.700587 6.250634 31.162283 -20.933668 -1.0370373 3.355663 17.909056 -0.6906213 -7.995949 -2.1668608 12.556897 -1.5907582 9.399337 10.847692 16.706364 12.356366 -18.8184 -3.2873151 -11.445642 5.5216494 0.9870463 3.5617895 13.464448 32.21032 -24.088858 -0.39587623 -25.760462 -8.265847 13.362202 -1.2246144 -12.245694 11.837071 21.912062 25.447657 34.993088 1.2299201 -24.069567 0.6728506 22.119738 -44.576153 39.513176 32.43227 -10.011377 32.8474 26.926273 -10.119435 -22.86422 22.749746 36.69017 -6.6078544 13.235124 1.3975309 41.53702 18.988094 -7.464279 -5.368075 8.454204 22.350092 39.327633 -41.947693 -12.09788 39.425163 -34.246662 2.952766 16.604153 -2.5123844 -35.25668 7.9053655 -12.886766 9.374392 21.17773 32.830807 42.19612 -14.848454 -26.233856 7.7954493 -25.217386 -16.89526 21.27302 -7.8711777 33.433178 24.880203 -18.944494 5.893832 7.3118324 21.643265 11.29725 -2.7581365 0.69271815 -3.702826 40.251392 12.984689 -14.173058 -13.828924 1.6786284 1.0923488 -12.206364 -2.1229331 25.489836 5.660057 -6.5265307 -6.210494 10.471676 9.02701 17.612217 26.179342 2.4853911 -6.556121 -1.7706218 14.8974285 8.748341 2.9423516 5.643333 1.7200923 -9.655522 -8.633253 15.632342 15.388394 8.723435 -6.0126743 3.1535594 -9.788208 14.788899 9.715474 -0.38985297 7.3399587 10.569332 -9.22542 4.0321293 7.8147955 -6.412479 0.7229624 21.0623 -8.52336 -9.206088 3.4306095 -14.749408 12.7843485 -39.634987 -3.8480213 -16.968813 -0.45223182 -5.810494 7.445532 5.022672 14.814441 -9.528852 -12.300768 2.9237397 1.9794788 31.836369 -6.2329216 -13.664346 -11.086034 2.525448 -3.0665433 2.2274363 -8.936759 13.483412 5.598339 -1.0164759 -9.99487 -9.577058 14.882214 25.257137 9.816366 3.6056445 4.3844023 2.1077561 1.0443116 16.309305 -25.759438 -17.834787 -9.3112 1.8336649 -15.797143 -8.519748 -8.5918 10.8546505 -2.081851 16.283459 -4.662031 20.555683 -9.863826 -7.4847236 1.9084908 10.776929 0.08034224 19.50049 23.577194 -6.2092066 -13.017773 11.860745 -5.0568132 -7.530999 -0.078627504 -12.562059 2.7868974 22.684298 0.4335635 1.8753649 -11.191871 17.656225 4.2206616 19.661661 -1.9007862 21.532295 -7.1513133 8.085309 -21.314905 2.702734 9.100754 8.274435 10.542311	(3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA(4-).
81684	0.2435819 4.785645 0.38025942 -5.842197 2.29431 -6.95403 -5.721601 6.1735525 -6.5969906 3.4370053 6.5671663 -8.44253 2.0748181 0.97148085 1.7223049 -4.094002 0.03873732 4.043886 -9.982237 1.233993 -6.2899885 -2.5635297 1.834738 -11.552287 -0.08556081 3.961239 -1.494394 8.927078 -5.71189 -6.0676355 -0.47981602 -4.285668 1.4625466 5.0185785 2.279104 5.6573124 -1.9686911 10.074599 -0.92533535 5.5023646 -3.6026144 -3.1647286 1.2969197 -4.3387027 -6.849912 -2.153593 3.6010377 -0.37099385 -0.8324278 5.4077573 8.443144 2.558328 5.305032 4.9048557 1.2881253 -5.326884 -1.6849319 -4.72222 -2.8950498 -0.9595945 -2.6211898 -6.3156743 -0.61346984 8.028534 3.2047563 1.5419877 -1.9015251 -1.8543481 1.6133265 0.5947238 -0.119409055 0.5402797 -3.6378558 5.4243493 -2.8091729 -0.64082634 -3.2850478 7.0769196 3.8047194 4.553813 -2.1405716 -2.855875 1.1021823 3.1540291 0.07606387 -0.7477295 2.9012642 0.3200645 11.247303 -4.9831886 0.99395144 -0.04336284 2.921073 0.3550833 1.718865 -0.5594348 1.5668765 -0.5024383 -0.10353324 4.7014685 0.29478514 0.6203283 -5.298911 -1.3591484 -4.687631 4.5535717 1.7768061 -3.9326355 3.6235948 6.490606 -4.043211 1.1269321 -7.445041 -2.0456924 4.1704507 -2.0082798 1.9298182 2.95626 4.1130133 8.563146 7.4319997 1.5049615 -6.6735806 -1.8383969 7.6578197 -13.072505 5.9850764 10.241477 1.8416005 4.106015 10.25489 -4.0213037 -6.4112563 2.677654 7.518249 1.4313576 0.742483 -1.5183282 7.0547056 2.6636205 -6.1648946 0.9172845 -0.8656855 5.2348866 12.880033 -12.256931 -3.5585902 6.320668 -8.397629 2.703892 8.361207 -3.5488105 -11.22417 2.613186 -4.848953 2.775228 5.0288553 5.467027 9.521011 -5.2815204 -6.8536406 0.37910497 -6.111036 -6.3028135 8.345281 -0.6744026 8.803206 8.864685 -5.1287236 2.1427698 2.8244042 4.1115837 1.8599414 0.8612506 1.1122131 -3.1982005 10.626391 2.350647 -12.2984915 -8.469225 6.4282713 1.0503386 -6.534374 0.52307737 6.874801 3.6516345 -6.645729 2.133215 0.67254835 5.9555473 5.921429 5.7439218 -2.0900881 -1.3966521 -4.146115 -1.7094855 3.1261578 5.1789513 1.9282572 0.3209878 -3.8058147 -7.3572454 3.550249 3.849676 1.0960765 -4.056314 0.8559422 -0.29968825 3.8974104 3.3447845 -4.2918034 3.7065234 4.530041 -4.8490906 3.9229755 0.5613626 -6.7064743 0.63377315 4.8914385 -4.112611 -0.4037696 -1.6558225 -8.538715 -0.06343274 -15.609681 2.5019321 1.5288075 -0.8115205 -3.2728934 2.3476977 2.041877 7.436425 -2.313967 -5.3826823 -1.9069693 1.121089 5.7136683 0.83330286 -1.1862152 0.43913814 -0.6090061 -4.6641655 0.7628178 -1.4760402 0.38462687 0.47597623 4.7475443 -1.4639329 -6.131286 6.575392 4.08915 2.8873606 1.8459698 -0.7798754 -2.3771515 -1.408423 5.8045835 -6.424096 -4.1023245 -7.1375356 0.33900034 -5.31252 -3.6208954 -0.6780064 -0.5587877 -0.6241683 -2.5796921 -4.119109 5.230824 1.4744761 -1.8572755 -4.602545 2.4997792 7.3938456 6.496931 3.6350033 -0.7950634 0.6748551 5.3391304 -3.3849156 -8.185244 -6.5012174 -5.2734437 2.819004 7.079569 1.1301552 5.1682396 -2.394185 7.0526643 3.300058 6.861077 3.2680352 7.462293 -1.0749254 4.022937 -6.6890683 4.6624036 -0.43212354 3.289785 5.9106927	2-naphthyl tetradecanoate is a tetradecanoate ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 2-naphthol. It has a role as a chromogenic compound. It is a tetradecanoate ester, a member of naphthalenes and an aromatic ester. It derives from a 2-naphthol.
91666420	10.630964 19.779078 7.5013328 -19.71498 2.7394142 -14.37986 -12.168183 13.605195 -18.40572 16.12743 26.25297 -18.301636 10.119657 -5.2767887 -0.28564093 -13.033327 5.836786 18.852768 -29.777088 1.9534924 -10.858579 -8.334516 0.66443664 -33.214478 -12.436855 18.954275 3.864984 29.932678 -17.898487 -18.65857 0.7408822 -15.532187 -7.4721227 15.96776 29.45027 18.703524 -7.308145 36.247253 -4.3778677 18.315754 -2.5925732 -25.477453 -4.5284834 -9.697632 -28.653494 4.467974 -2.787075 7.7790565 -6.305958 14.237419 24.932888 12.879991 20.341663 16.450567 13.065238 -21.463621 0.6753913 -2.1778088 -0.5905659 -12.123926 -1.7554352 -28.526133 1.4644022 35.852463 13.915328 3.1895428 3.2282183 -4.99475 15.74534 -13.855003 4.5342145 -3.3973773 -16.055649 13.315523 -5.735727 6.2561812 -8.882254 20.625282 9.147399 6.3847404 -17.13416 -2.8643925 2.7368855 23.34869 5.348152 -0.8810442 5.601343 7.5678315 35.099907 -22.06422 6.7127814 15.130021 21.518433 -4.7263017 -3.9489484 -3.6678984 6.6603384 -1.4814812 14.603708 17.137756 15.330237 11.740313 -15.458689 -2.666048 -26.121796 14.029461 3.5445805 -0.8757544 12.422316 27.387428 -15.680144 9.147335 -29.427635 -7.3162513 2.010463 4.3762217 -14.124482 13.97086 18.167616 26.456375 38.252308 5.2848697 -7.601191 -0.067857236 19.453886 -51.2451 26.284435 36.476566 -2.7970915 28.479523 33.01714 -21.333746 -13.282784 13.153038 23.994785 -9.704341 11.754874 5.7152896 38.24897 7.7347836 -14.111975 1.284273 2.7340162 14.121953 30.1809 -46.06407 -11.008252 33.16717 -26.776672 1.2072612 5.0452404 -1.0329559 -24.39026 6.835709 -11.913236 9.0301895 12.076268 30.497149 44.62713 -7.797922 -33.47634 10.738844 -14.226815 -19.26705 26.112442 0.55364186 13.8783455 28.970802 -17.58417 20.06363 10.528251 24.540411 -3.044829 5.829272 -5.4805155 -0.28867847 39.490868 12.9177 -27.85959 -28.726181 3.2594671 6.4566374 -13.238277 2.7347834 21.055105 12.045549 -6.87989 -0.22881222 13.830877 22.307 5.3354144 38.218414 -2.8783433 -3.6432762 1.3228991 7.7846527 11.346836 16.712858 13.510997 6.5332527 -15.884985 -0.70201033 10.488326 8.5870695 7.575337 -17.243486 2.5037446 -3.8592858 4.599067 1.8873572 -14.089823 0.8688611 16.856508 -27.800667 4.0339837 -5.7917156 -10.3173895 -10.779985 26.377829 -9.560258 -10.972708 23.952888 -18.323252 13.659636 -51.04008 9.568123 -18.449472 -0.85001516 -15.981419 17.152653 7.438127 7.455121 -11.820197 -17.35747 6.027531 2.3914921 34.699337 -4.8412924 -17.047922 -6.4810457 -2.7529986 -4.7127576 8.815491 -9.250144 6.6543913 10.837218 2.264811 -4.0263987 -10.660858 29.820206 21.832108 -0.7875242 -1.6872089 3.3320327 7.419843 -10.825462 23.21857 -18.90913 -20.993162 -14.488739 10.034079 -16.558554 -5.7879786 -13.314592 16.54372 1.0143931 8.1436825 -13.404323 23.782385 -10.911681 -15.251957 -7.6972566 5.5747266 5.3501496 2.3076286 36.388836 -8.588304 -9.723871 22.292889 -11.623178 -15.149017 5.199039 -12.608833 -2.5586095 25.262537 16.68786 5.88856 -11.584001 19.386478 17.406252 22.115486 6.410531 16.707834 -2.4488025 14.637658 -13.311514 11.414778 2.9268835 7.698963 12.458289	N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl groups are both specified as oleoyl; major species at pH 7.3. It is a N-acylphosphatidylethanolamine(1-) and a N-arachidonoyl-1,2-diacyl-sn-glycero-3-phosphoethanolamine(1-). It is a conjugate base of a N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
736316	2.242148 2.0597203 -1.1104785 -0.41418725 -2.3558545 -0.9499049 -0.9246869 -0.2097562 -1.433827 0.8759405 0.35274753 -1.1320269 -0.9308933 0.45495698 -1.451757 1.5576469 2.7710264 0.9247434 -0.25408497 2.5717607 -2.5497732 -0.118644714 -2.0440207 -2.0344512 -1.6810896 0.999375 0.281541 2.5575612 -0.7689205 0.58915615 0.67600816 1.5523161 1.3429208 2.7318966 2.965066 -0.2883008 -0.6933049 -0.37369803 0.5373199 0.96888185 -2.2910893 1.5093359 1.9375206 0.4146486 -0.06352216 0.16337639 0.44086665 -0.4264671 -1.5478923 0.93120307 1.2546769 -0.12042248 -0.4019876 0.5256363 0.35128137 2.2505207 0.5539162 1.7284484 -1.6762241 -0.15827942 1.4078928 -1.3687599 0.03169759 2.728294 -1.2288107 0.57823044 -0.118423596 2.2951393 1.1385133 -1.2751601 -0.27338484 2.9673352 -1.5155176 -2.4000945 1.0350109 -3.013571 -1.3085009 3.4691718 2.0617747 1.8543279 -2.0505176 -2.6348057 -0.5703534 3.160954 3.0907655 -2.663681 0.09356995 -0.596156 4.4076114 -1.8766236 0.4690563 -0.8727953 -1.8590846 2.7864287 -1.9917238 2.666947 -1.6612854 -1.1274625 -1.4504578 -0.31227142 1.2818472 -3.7828913 -3.0944963 -0.8856729 2.6828454 0.15698816 -3.0671968 -1.6385686 -2.014625 2.810024 -0.8866229 -0.2713063 0.67914313 0.59343606 2.63635 -3.4049985 0.38025308 0.7640821 2.082331 2.2452672 -0.5867412 0.6768973 -2.8105109 -1.9322599 2.9755085 -2.9691513 4.7194643 1.4962107 -0.37786707 2.5271196 1.476165 1.0669162 -4.9501987 3.3836331 4.7832036 0.6767639 2.4064338 0.64189196 3.260779 2.4893003 -0.57804215 -1.1452044 1.2071843 3.367977 1.526318 -1.7238007 -2.2530077 4.136933 -0.5373657 1.6608913 -1.3269453 0.7412139 -1.5151721 -0.35497776 0.30961174 -0.9435732 3.2415574 0.6012767 2.377473 -2.110188 -3.1527119 -0.24125221 -3.943695 -0.9254416 -2.1307597 -3.098497 4.9601326 1.9750504 -0.73116124 -1.2732879 -1.9453154 0.35073465 1.9364197 -0.6675758 -0.41995037 -0.1994415 -0.19734573 3.2383242 -1.5385689 0.7478886 0.828668 0.102067485 -2.9912884 1.0098248 2.5939355 -1.1217284 0.69976914 -0.72036356 -0.072390914 0.72285116 3.854619 2.4329 3.31519 -1.7055802 -2.2319605 1.0818157 1.7524657 -0.24735573 0.024898816 0.2892354 1.039479 -0.24208891 1.7409872 3.0113184 0.5395636 1.8937774 1.3137624 1.0059246 -0.8372229 3.437506 1.4394127 -0.35443446 -0.13003138 -0.028059542 3.9657269 0.9123615 -0.6675981 -3.9755151 -0.7256111 0.9631594 2.465225 -1.3584036 -1.6552689 -1.0913907 -0.93257344 -2.3768435 -1.0600879 -0.09524171 -1.768882 1.2321839 -2.3885453 -0.5732392 0.52309483 0.20808293 0.56597143 1.9854138 0.4441029 1.0649556 -0.11583594 -1.2669775 -0.59316903 -2.7332792 -2.7294927 1.0656526 -2.3338122 -1.2157786 1.6730008 1.4588602 -1.5303487 -0.18392561 3.0132394 1.0109463 0.076826185 1.0371841 -0.822548 2.5801196 2.8058298 -3.8789854 0.53834265 -1.251554 -3.8646624 0.33264711 -1.8619121 0.7499937 -3.380538 -1.5866618 0.29992068 -0.957058 3.4876616 1.2666098 -0.6576568 0.7917893 -0.13936844 1.8136588 2.261786 -1.688867 -2.1133342 -2.1674218 -2.4014971 -1.8750256 -3.2598681 -1.8295604 -0.8158342 -0.28321692 0.25864413 -3.5132837 -1.5027028 -1.0554031 2.309186 0.3140378 1.9828601 -2.5507455 2.8551521 -0.03451758 -0.90136135 -3.4124074 0.5218304 -2.1690626 0.63845026 1.9953634	D-pipecolic acid is the D-enantiomer of pipecolic acid. It has a role as a human metabolite. It is a conjugate base of a D-pipecolate. It is an enantiomer of a L-pipecolic acid.
439897	-0.94668454 3.148469 -1.230021 -1.9468732 -1.7556782 -5.5666 -0.39712185 1.6050657 -1.3378074 0.490702 0.96052754 -4.831855 -0.35544422 -0.4591101 -1.0170479 -0.86224955 -0.30516157 -0.9036845 -6.125564 3.2340114 -3.2144628 -4.2370653 -0.6195214 -3.5057242 -1.3119448 1.0043839 0.8438038 1.774797 -1.5555457 -3.971351 -0.17678493 -1.7872015 0.59844995 3.7531571 2.001047 2.7976477 -1.6264992 3.2266684 -0.25649485 3.9333038 -2.7701812 1.1703861 -0.7651515 -0.81001663 -4.024693 0.85871744 -0.3191474 1.5496765 -1.769241 3.1634903 2.7404163 1.6528072 0.271262 2.2107372 1.8038152 0.57348675 1.1999413 1.0597032 -0.095146984 -2.2987697 0.13176799 -3.6800473 3.3013296 3.9417355 -3.1810577 1.5853214 3.0639496 1.6237767 -0.49328327 0.9234798 1.8809158 2.9890015 -3.1174664 -0.12652463 -1.8342171 -0.9890421 -2.0006244 1.0202609 0.4529447 2.881603 -3.0960143 -2.7641456 -0.63876796 2.901522 2.112357 -3.6172075 -0.5171603 2.3177953 2.8717241 0.19893199 -0.9082212 -1.061489 -0.57862335 2.5490847 0.03266756 2.4328237 0.14706838 -0.7346194 -2.358885 -0.44509795 2.2516751 -0.03270729 -2.3326948 -2.9188676 -0.38410038 -1.8794216 -2.5652864 1.6436968 -1.2614255 0.75394404 -1.0011237 -2.0351822 -2.9688234 -0.28044093 0.96519923 -1.2969398 0.9634984 2.6537125 1.3848574 2.7579932 0.3838571 0.6331701 -3.56063 -0.866861 0.0064259022 -0.9181757 3.8693776 4.6450224 -2.1308398 -0.41399854 3.1014762 1.4708599 -2.757965 1.7348199 3.8061075 -1.0294992 -1.3705043 0.3154853 7.347571 -0.37277675 -1.0880721 -0.58347344 -0.20428915 2.4302113 5.4041076 -5.1743803 -1.7688178 2.5912633 -1.1878812 0.9823889 0.86592394 -0.8527705 -4.4582562 1.2310952 0.7921789 1.676858 4.5934243 2.7512622 3.3193707 -1.0544957 -3.7928848 0.17207678 -0.73344654 -2.3250623 0.032842875 -2.8897398 6.287618 1.4428585 -1.297462 0.68532974 -0.56834906 2.865115 2.5775049 0.2781036 -0.9757387 0.2703032 6.516361 3.8656254 -2.9512112 -4.363137 1.2055967 -2.473838 -4.4269404 1.0810757 3.3261697 1.6925021 -1.7778301 -0.3164879 2.9653604 2.167076 4.166014 3.3164601 1.615387 -2.072714 -0.54735273 1.3533354 2.551552 1.588511 0.6842879 -1.9804386 -3.0890932 0.51384115 1.3080105 1.776009 0.45117024 -0.75920933 1.4406238 0.28492615 2.5441048 1.5895554 2.2772412 0.3411964 0.08416927 0.45239276 2.1971774 0.7076856 -3.128271 -0.7852711 3.517548 -0.60220295 -1.2150381 1.6675433 -1.9606487 3.0469007 -5.190856 0.23041993 -2.7189617 2.407807 -3.0258179 2.4498405 0.8859157 2.5337238 -2.6916018 -0.81532454 1.2514935 -0.026018163 2.1362646 0.03365457 -2.240944 -1.4838828 -0.043595035 0.23287293 -0.07867561 0.18533126 2.0540879 -2.134831 -1.4786885 -0.91250443 -2.4492629 -0.22564733 3.975026 1.3239014 -1.7184011 2.3073575 -0.98436016 0.05310166 2.7152703 -2.1246533 0.12831903 0.7182609 0.5958806 -3.2378716 0.1537116 -0.4944305 0.31663722 0.99383557 2.657057 -0.3072027 2.4129689 -2.4052618 -0.51343346 0.4306825 0.56625664 1.6150947 3.3788776 1.4932041 -1.4280347 -1.986792 -1.1518929 -1.0607822 -2.319336 0.029541407 1.6890498 0.4115274 3.3121293 -1.2520362 0.33199334 0.7264644 2.236418 -0.6336836 4.6509056 -2.571948 3.1410897 -3.5741045 -1.5736312 -4.4858274 -0.7037842 -0.14765933 2.9152691 2.2206767	3-hydroxy-L-glutamic acid is an amino dicarboxylic acid that is L-glutamic acid substituted by a hydroxy group at position 3. It is a secondary alcohol, a non-proteinogenic L-alpha-amino acid, an amino dicarboxylic acid and a hydroxy-L-glutamic acid. It is a conjugate acid of a 3-hydroxy-L-glutamate(1-).
86289378	-15.403617 34.30387 -40.510593 16.054585 -10.291347 -21.099487 -13.523047 -0.30552346 -14.484853 10.287579 -11.023157 -36.212093 -6.283166 15.74859 -19.989733 0.90048534 8.089412 21.138123 -37.56329 13.242907 -30.450745 -21.011278 -18.246733 -28.498087 -20.200708 23.913473 -2.7947648 23.53332 -15.739007 -20.355703 -8.8345995 -10.4523115 19.489477 35.85532 27.061447 10.0788355 -23.115763 -13.019953 -17.91572 6.237888 0.45110792 7.9596524 -5.885152 -4.162958 -33.800957 -16.957281 9.673009 19.345016 2.913314 14.929757 11.221625 -5.749628 13.758647 17.108194 -4.209418 1.4023088 3.6915054 -5.4124374 -17.480728 -5.021607 -0.6918348 6.4906945 5.1320724 30.251312 -20.308928 -0.35148293 24.501116 42.997528 -0.7507897 -9.971964 -2.6859484 38.046036 -34.336346 -31.427742 16.051321 -33.379105 -35.178226 44.11031 36.96901 39.598003 5.1260624 -36.668148 9.658244 46.012054 5.4202313 -3.5455256 23.63198 -2.8444414 53.1117 -31.061045 -4.2213163 -20.292135 -5.012394 16.878353 -34.636906 37.40652 -2.9015245 -5.2504272 -19.185982 -6.570336 -3.005664 -32.733562 -49.38781 -12.735626 59.602478 -2.2813447 1.6458046 -18.66188 -9.813971 53.799007 -22.07951 -30.93402 -37.08067 -9.392667 45.1691 -20.512497 24.482409 -0.8402327 21.963112 39.442432 12.2045555 -11.229005 -54.719883 -18.45032 50.05748 -54.203712 72.54809 22.44698 6.5148926 45.65679 44.423664 -26.244373 -43.487144 35.232765 70.099396 8.36895 26.269245 -2.2949674 31.411705 39.169617 -8.952094 -20.287987 3.8837144 45.98846 53.256435 -7.800803 -19.12981 40.050457 -33.451633 -1.0894475 16.446774 -3.6877933 -73.97976 -2.5471084 -3.2323735 -19.882854 63.74313 7.8100834 26.182148 -49.716496 -24.257298 11.843427 -70.01273 -12.157759 11.075407 -28.537313 64.258675 35.228218 -21.742004 -35.29005 -23.003048 20.24551 36.9144 -18.792738 2.521866 -28.81294 18.722359 47.890705 -22.567232 10.349079 6.588655 -2.481657 -31.134415 -26.281761 37.651726 -26.26402 -4.1139874 24.687212 29.985548 -6.967321 50.060772 31.376955 23.15101 -16.64154 -28.181667 17.548025 18.227423 12.628151 -3.31754 -2.5197947 -1.9235641 -45.52877 26.37999 39.16184 9.846616 16.424004 11.569368 -22.237835 1.8159201 13.926301 28.120382 20.657349 21.380598 -2.4317465 45.45713 17.333103 -0.039861917 -11.254326 -20.803734 -7.531405 33.6441 -57.13763 -22.40413 -11.076506 -56.340145 -28.628845 5.599954 -25.349318 -19.050686 -9.505177 -6.8139086 19.883682 11.7046 -4.0590034 -0.20106214 -0.050306678 20.51905 0.63141066 15.533334 -9.197224 8.136792 -37.657692 -25.265049 9.820394 -10.534221 -30.224752 15.239996 0.86148524 -3.991175 7.7334495 56.98179 25.47478 -19.928171 21.316288 -24.919758 28.915365 41.692184 -43.476593 -1.5419397 -22.08943 -22.13535 -29.391176 -52.23946 9.0671835 -35.12665 -7.5584726 5.3670497 8.713956 32.694454 18.32058 -2.224188 -10.796604 -7.968161 30.853966 32.755665 -24.618093 10.447808 3.4169314 -18.412388 -34.88274 -55.90541 -32.15338 -23.764915 21.517588 36.18013 -35.46831 -13.094005 9.144231 47.021835 -1.5261862 5.9833965 -34.43636 52.168255 -9.70985 3.3940644 -34.58991 26.627728 -13.278604 -2.8296652 18.266727	Lancovutide is a 19-membered heterodetic cyclic peptide that is isolated from Streptoverticillium cinnamoneus. It exhibits antiproliferative properties and induces apoptosis in tumour cells and has been used for treatment of cystic fibrosis. It has a role as an antimicrobial agent, a bacterial metabolite and an apoptosis inducer. It is a heterodetic cyclic peptide and a macrocycle.
91826601	12.924955 28.26773 13.703081 -28.799982 13.163205 -40.261875 -7.138247 29.795033 -9.857067 18.195063 26.681053 -37.77254 -3.6056197 -11.056343 -4.3803244 -21.987144 -3.3590283 14.856151 -54.50043 11.012219 -35.90302 -33.119278 -10.0893135 -53.52446 -20.36942 28.347681 5.137738 39.655834 -26.416653 -29.032635 4.2128453 -24.602467 -6.758488 31.298212 41.951733 22.582361 -20.893776 65.386406 -8.39835 29.107595 -24.719913 -27.456913 -5.375984 -12.766044 -47.006496 -1.7355283 -6.6644244 16.630106 -5.049884 40.211697 43.17358 10.134351 32.982323 22.684006 35.960457 -31.057331 6.515595 -0.55382127 -9.611717 -16.072855 0.2163597 -49.4384 11.026712 54.239407 19.273502 6.8988805 5.5428677 -5.9241657 19.465776 -10.666141 -1.7255361 1.1470537 -35.857723 30.514004 -10.617014 -0.5584444 -26.10938 31.72157 4.7691417 11.9000635 -38.998447 -17.01051 -4.8249164 25.514019 13.08755 -8.093245 27.812008 19.99382 57.386475 -22.378948 8.182754 26.52554 19.58998 0.4489685 -6.628298 -4.4576797 22.106264 -4.3244605 25.004091 22.636307 33.157753 22.624798 -33.062138 -7.8578176 -30.99295 18.238293 4.832046 -1.3041934 14.007508 48.58775 -31.9935 19.251528 -31.220337 -1.9014534 22.513504 -4.1712446 -9.338669 16.114445 35.37996 37.26452 55.500607 14.554849 -45.40537 -7.0548244 21.659714 -73.60295 50.56378 53.3995 -1.6694691 34.852448 49.538136 -19.845606 -31.326046 37.594887 46.358917 -7.0331936 24.828186 9.675613 68.2984 10.359994 -30.028252 1.066466 -2.3931618 25.592009 64.85748 -66.01607 -16.900602 60.919884 -41.126625 9.92901 22.814299 7.4086094 -39.461426 8.883359 -18.786278 20.810894 43.98502 54.787334 74.52305 -6.372537 -55.637596 10.2488165 -36.898186 -30.645166 34.35956 -6.3617153 50.846375 41.405373 -38.51078 28.729645 27.376688 50.802895 2.1930485 1.956553 -14.427262 -6.7100477 69.57488 34.334972 -43.153835 -57.74661 -1.053802 8.995219 -28.712807 4.7416224 27.816553 14.369106 -8.714462 -0.8315892 27.832514 34.469723 17.533604 62.45421 -7.125059 4.2718854 -7.785149 7.3376923 9.326232 25.536842 14.7803 8.694389 -36.407948 -11.29082 22.279572 32.172432 15.6993 -24.53549 3.8826761 5.218229 6.5360103 21.63756 -15.452531 -11.06834 12.544184 -34.671604 -9.607879 4.0124316 -30.864801 -7.504697 43.60325 -15.828617 -17.971058 23.315868 -22.68858 27.799656 -74.97759 -2.587441 -28.58146 5.8204927 -24.197735 31.408995 1.0640043 15.970218 -21.062864 -22.903463 7.617036 4.530853 59.56352 -3.679004 -28.492773 -0.3489812 -0.017627608 -7.889628 15.873753 -17.77889 27.873405 10.559787 8.783813 -14.9809675 -18.4584 23.243784 28.062773 0.21902691 -8.020321 9.238127 7.4434576 -0.9667982 23.406311 -43.23324 -27.184689 -11.047284 5.3526998 -27.210043 3.8073013 -23.376413 33.051834 -4.5826445 3.2768915 -18.259888 40.006115 -16.302574 -16.612925 -11.736219 13.630312 4.536869 25.116241 49.13796 -18.45398 -33.627876 32.277077 -8.096018 -15.450181 -11.309239 -15.771934 -6.6894608 42.723263 5.7807884 6.4498987 -14.079812 28.695028 14.43928 41.833736 5.3476095 38.439644 -9.174656 18.82308 -49.18254 11.643173 -0.9723692 22.460806 28.765951	Lipid A 1-(2-aminoethyl diphosphate)(3-) is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid A 1-(2-aminoethyl diphosphate); major species at pH 7.3. It is a lipid A oxoanion and a lipid A 1-(2-aminoethyl diphosphate) oxoanion. It is a conjugate base of a lipid A 1-(2-aminoethyl diphosphate).
12367058	2.7193553 2.4355757 -1.1469045 -1.9517174 -1.7913997 -1.7589757 -3.5063405 2.055798 -1.7584951 3.4151647 1.467772 -3.3820705 0.62790567 1.3158413 0.05552374 -1.2884234 3.6397192 -0.15159214 -2.8582208 2.9377215 -3.3357325 -4.0041995 -3.3241065 -4.237432 -2.1293335 1.2834285 0.9252165 4.944662 -2.32108 -3.8562162 0.17731684 -1.4417737 0.20002297 4.9131083 3.7427878 1.6119292 -0.43823358 3.5417583 -0.6903546 4.0051155 -3.2457652 1.1628052 4.929243 0.09145972 -2.5353272 -0.32990414 1.2854859 -0.567213 -2.6065671 2.7137516 4.6880136 -0.8000381 1.8383179 2.1568048 1.4051385 1.2774829 0.66795754 0.19017398 -0.34969825 -0.68412316 1.9534707 -4.979262 -0.5503391 5.835469 -1.3049798 0.9277575 0.38731408 1.3014836 1.2048266 0.28683117 0.3482442 2.2981358 -2.9014928 -1.0873717 -0.07688305 -2.4662504 -1.5187941 3.468568 2.1963372 2.7179866 -2.6216173 -2.6778464 0.4061224 4.6040773 2.5135117 -2.9491954 0.4055777 -0.4209977 6.4353657 -2.5863612 0.51713526 1.4538041 -0.27918366 2.9361207 -1.3132207 1.7894992 0.40882546 -1.6021851 -1.9592559 0.019654714 0.7959885 -2.6312275 -4.476185 -0.8011875 0.7385369 1.0677371 -2.0882974 -2.518226 -1.6690665 3.5475595 -1.8395054 0.803667 -1.6551455 0.15406 1.885482 -1.7938886 1.0501361 1.4453373 3.5584438 4.1276336 2.20409 0.52035886 -2.246402 -1.8097067 3.0181239 -4.9501624 5.750544 2.897349 -0.32608423 3.6364608 4.7381105 1.1654831 -5.9870806 3.4246986 5.552544 1.2432693 1.8482072 1.1736087 6.5903835 3.914592 -1.7438749 -0.2673441 -0.6563308 2.9345565 3.1364532 -5.559959 -2.7848582 4.025453 -2.813355 2.1824381 -0.7220068 -0.56533825 -3.8127651 0.8246458 0.5670722 -0.6778055 4.3977075 2.9152899 4.6117325 -2.297827 -6.000992 0.10709421 -3.228821 -2.487343 -0.27558488 -3.1752534 4.526274 2.6616008 -4.0031667 -0.24973243 0.21293774 1.9512206 1.9061391 0.98883736 -0.87207747 0.109331936 2.5164998 4.7730036 -2.6468952 -1.7969217 1.7969486 0.613701 -3.6862957 1.1416314 3.6089485 -0.3603442 -2.1039267 0.5078473 -0.011382912 2.6094334 3.5200896 3.9306626 2.2327554 -0.7877406 -1.8474758 0.3647709 2.8747158 1.0392997 1.1534182 0.8471754 -1.1654428 -1.7925764 2.1093833 5.0712543 -0.40491718 0.40453407 2.6703112 0.29884022 1.2382345 4.7604012 -0.09579241 0.018143557 0.13956669 -2.4093332 3.4082024 0.55949146 -3.229765 -3.4217916 1.8810099 -1.206934 1.097529 1.4136599 -3.6722965 1.079576 -4.4177732 -1.5447654 -1.5382588 1.1926218 -2.2671332 1.139753 -0.36455697 0.38645083 -0.47448415 -2.8911045 1.6711209 2.8513367 2.7559826 0.0031776242 -0.5087805 -1.86619 -1.5466176 -1.3118829 -1.3262672 0.8686439 -1.7309129 -2.491597 2.2112024 1.5657349 -2.5853794 -0.71508384 3.8656225 1.1473863 -0.33470052 0.6641597 0.1570516 1.9113485 4.7065897 -3.6129522 -0.08891329 -2.6889434 -2.0866492 -1.7221191 -3.2431538 -1.3234695 -1.9263384 -1.384836 1.0868232 -1.6222019 3.3658671 -0.28695884 -0.81338364 0.11931881 1.1992666 4.5703816 1.9972134 -1.3031797 -1.4932743 -0.8765608 -0.6558677 -2.3647196 -4.693014 -0.4190263 -0.24305363 -0.3056592 2.2745142 -2.8282073 -1.2282056 -1.2322946 2.4137144 1.2249343 3.954753 -0.06332734 4.7343435 0.40464643 -0.22149847 -6.106792 2.4503696 -1.8078061 0.9771088 4.5703607	Sedanonic acid is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted by a pentanoyl group at position 6. It is an oxo carboxylic acid, an alpha,beta-unsaturated monocarboxylic acid, a ketone and a cyclohexenecarboxylic acid.
24778620	6.4796624 10.49716 4.6390038 -11.923544 6.494516 -10.438379 -5.427691 10.343566 -8.651241 7.434808 14.464193 -13.865156 4.1281376 -0.9371346 -1.7276314 -9.307139 -1.7117665 10.685699 -21.252054 0.41723514 -9.12066 -8.461206 -0.3880139 -20.421179 -8.704871 13.256882 -0.66357976 18.85482 -11.519823 -13.310372 0.58227706 -10.191141 -3.8496368 10.136084 15.669383 11.7557535 -7.561732 27.661736 -2.7697942 11.896039 -5.645711 -14.279235 -3.85926 -7.421402 -20.61404 1.8198574 -0.3945881 4.0935607 -1.4428282 8.067928 16.450972 4.5238004 13.020982 7.7905345 11.810928 -14.694274 2.1303444 -3.168867 -2.4782817 -8.095264 -1.9239179 -19.819683 3.5602837 22.831379 9.172589 3.231393 0.9577191 -4.245266 10.360556 -5.8107996 -0.32642 -0.48476815 -11.161383 11.598537 -2.8410451 3.3274605 -8.153225 11.682497 3.9214072 6.0195804 -11.296448 -2.503219 -0.18386252 11.921352 2.6265714 -0.48013514 8.856681 7.809994 23.710617 -10.9633665 2.064366 10.6170435 13.062575 -3.3699048 -2.7283344 -0.07606265 8.192079 -1.1155422 12.073211 12.780576 11.035257 8.675752 -8.01596 -1.306556 -20.138887 7.7531238 3.5378978 -3.4246087 8.388043 20.208982 -11.129856 6.708811 -18.626223 -3.1703176 5.635613 5.6958036 -4.9300623 6.7039723 11.370494 15.479986 23.92194 4.120036 -12.786144 -0.32487568 8.747282 -35.114204 18.723486 24.329342 2.4979715 16.649168 20.974857 -13.480082 -9.449838 9.133939 14.837894 -1.8244444 9.414036 5.5787816 26.80265 2.7718759 -12.283761 2.6483696 -0.06491318 8.287168 23.310186 -28.826424 -5.9231205 22.968973 -17.269527 2.2740476 7.1630287 0.81664944 -17.9703 3.954395 -9.734319 8.862312 9.937953 21.667513 30.356947 -3.2473812 -19.555145 7.712189 -12.757831 -14.308904 16.39999 -0.8150264 11.237991 19.484379 -10.961449 14.862878 12.667858 19.799732 -1.4366446 3.747193 -4.43488 -1.7399126 30.287722 9.383861 -19.648533 -22.765985 2.6940265 4.1351953 -10.046824 -2.3274639 13.581986 8.209314 -6.542295 3.160585 8.01385 14.737806 7.3124256 27.277449 -3.2179592 -2.7865038 -0.60812604 1.2489972 3.5048773 12.79267 7.3111744 3.894321 -14.664358 -2.5320094 6.644147 6.4909544 6.499362 -9.788484 1.729435 -0.3594473 2.8328273 4.3006363 -9.788603 -2.3139386 7.673651 -16.2027 -1.957437 -0.22753957 -9.969841 -1.0107673 20.370714 -5.490254 -6.789551 12.169668 -11.345316 7.933997 -32.89664 1.3997041 -10.909581 0.14033356 -9.049604 11.306611 5.1231093 7.019718 -9.625057 -11.84983 4.5570335 1.8605515 23.338776 -1.7196207 -10.835787 -0.43087667 -1.4792163 -2.934021 7.0345025 -7.00599 7.1217356 5.2605104 3.1830776 -2.6309311 -5.341265 14.415089 9.552066 1.379197 -0.10468888 1.5381215 3.3924608 -4.224084 11.194073 -14.193918 -11.929573 -8.999829 6.2360125 -10.884597 -1.3058025 -10.41748 15.438012 -0.34003884 1.530079 -11.259132 13.989677 -6.9096484 -10.210251 -5.043838 6.696957 3.8113873 5.435101 22.710375 -6.5698633 -10.756723 13.174462 -7.8625646 -6.5623436 -2.9364748 -8.734652 -3.130746 15.959915 7.6435432 5.906352 -5.9160986 10.700476 8.291145 17.389366 6.4274135 12.182632 -3.566605 10.692733 -13.688773 4.4708896 3.7997856 7.7648196 10.992059	1-tetradecanoyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are tetradecanoyl and (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:1 and a tetradecanoate ester. It derives from an oleic acid.
5283192	4.3418646 9.795072 0.69642216 -5.679222 -3.077646 -6.0905395 -6.897333 1.2984188 -10.853519 7.7260265 12.597888 -6.3868046 4.9884014 3.7422857 2.9454982 -4.0325303 6.398097 5.527927 -13.527934 4.296192 -1.4151682 -2.8627717 0.21238315 -8.320115 -6.626443 4.9142976 4.1977196 11.784293 -5.1280875 -6.5890913 -0.43209907 -4.9509063 -4.2890797 4.915186 14.151076 8.02858 0.5415603 6.9893994 -0.016686797 5.103395 2.1040196 -7.0355873 -1.5013652 -0.4885844 -8.141233 3.7474716 -0.19145912 1.5971555 -3.2252922 3.2110252 8.021123 6.299232 6.3174057 5.9685407 1.3341147 -4.4342775 -2.7563164 1.8007667 1.2912958 -5.2990975 1.0401257 -8.907679 -0.87238294 10.693836 2.135352 0.692333 3.3360915 0.10788682 4.8137946 -10.263591 6.1543446 -1.0191692 -4.8773866 0.54259145 -0.97965634 3.2174728 -4.6457725 8.187727 4.363812 3.2039907 -3.4566512 1.2888589 2.9072583 11.082052 2.1125271 -1.7864047 -3.2599487 -1.612198 10.258084 -7.4987006 2.99884 2.2973597 8.152198 -2.4732163 -2.161861 1.0764166 -1.6338713 0.91099185 -0.38546926 2.9534237 4.5006647 -0.27855006 -6.112041 -2.1257133 -6.0536613 5.8708005 -2.7009168 2.20321 4.099158 6.070054 -5.0206604 -0.40679023 -11.5925255 -6.0863547 -1.5897645 1.7070059 -8.479745 8.533885 5.6832085 9.395375 12.435071 -0.14665556 4.3337135 2.0076694 9.487106 -17.438679 9.451686 12.890855 -6.1730742 9.28579 9.382978 -6.0717955 -4.5764194 1.7753061 8.248036 -5.792164 2.8436239 -0.09733535 11.954267 4.137265 -1.9366269 0.34846002 3.6460712 5.349204 8.400451 -14.839746 -4.001046 8.351712 -7.2387304 -1.8936261 -2.0486608 -3.294874 -11.000871 3.381563 -0.6569102 -0.16379891 -0.99744785 8.945268 13.519801 -3.069977 -10.46095 7.387937 0.2930348 -4.6972785 9.161257 1.0583165 2.8774781 9.844168 -2.5353563 4.773309 -1.3127104 8.538805 -0.5126573 3.569931 -1.499472 3.4541698 12.067026 3.307985 -5.437655 -4.275367 1.3655015 2.3249288 -6.9098134 -0.59593076 7.142837 2.758564 -5.346095 -2.415064 3.9328547 6.6465673 2.8576941 10.426811 1.9810368 -3.335641 4.374214 6.701064 7.770689 2.9987514 6.391839 2.377251 1.8695449 2.6820745 1.3628663 -1.0425683 3.4583356 -4.5355797 1.1858475 -6.6477942 4.702057 -3.2923539 -1.7177533 3.8598037 7.967919 -8.500545 5.217225 -3.897232 1.6838577 -7.6639643 5.741773 -4.200146 -3.2688198 9.497829 -5.404305 4.1057215 -14.747775 4.9708767 -8.616857 -0.46992046 -4.2063417 5.836977 5.288169 1.7879652 0.6609736 -5.0158367 3.765416 -1.4700466 7.6051593 -3.968011 -8.282895 -8.757446 -3.9551399 -1.684064 1.6605585 -3.720461 0.16981432 5.2118635 -3.8654344 0.063777834 -4.747132 11.021544 8.987537 2.5076175 -0.89158726 2.6233206 3.8826206 -6.4471602 10.446477 -0.8563721 -9.440521 -5.7000456 5.4238987 -5.3071795 -4.898675 -4.2650666 1.2644004 3.4256496 9.4585085 -3.4199855 8.300834 -2.5904112 -4.714617 -1.9522382 -0.47749317 2.0153708 -1.3117322 12.358148 -0.62001854 3.2384636 7.153725 -4.9656587 -8.045443 7.8333297 -2.9277637 3.6460202 7.2683954 7.21386 0.53912544 -3.5005538 7.762024 7.692204 4.793738 1.2943397 4.730265 -2.0112052 2.5725985 -0.5158059 1.1822648 2.0350711 1.9488231 1.3914523	15(S)-HEPE is a 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 15(S)-HEPE(1-). It is an enantiomer of a 15(R)-HEPE.
91856554	-4.956355 8.111126 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619866 -0.6553954 15.08327 6.551408 0.10824731 -6.4861226 -11.610264 6.0927653 6.210119 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366787 -15.0478115 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.166449 4.0995345 11.654038 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.8342877 -13.337428 6.024906 -2.0362947 1.4981009 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.35718 9.783367 -4.093353 13.600583 3.2138393 20.038912 -0.41594744 -4.75175 13.490626 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957155 4.747697 -0.79038656 -8.881934 -22.732826 13.487684 -0.31028917 2.82367 -13.293354 -9.887864 -8.037347 4.2487574 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266818 -0.31229553 6.442786 -2.96637 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958442 -0.95787597 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.157318 7.9028873 12.826271 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257682 0.54571223 7.1940475 -17.730225 22.747011 26.900908 5.0258827 5.823395 -4.662908 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.0942955 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.9436045 35.48847 10.67499 -15.675986 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359288 -12.779517 1.0429624 1.3834078 -4.3403487 3.0244102 -10.050365 5.018941 -0.652699 9.544186 6.772223 3.7284 8.288074 0.8703672 9.529584 3.0175488 1.7790236 3.1550963 3.2426007 0.31477743 -2.7119968 6.910839 17.615334 6.106352 -1.4076209 -1.6065607 0.8984368 -0.24386126 10.032387 2.6191208 -3.27968 -8.916222 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291823 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734056 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.5411854 -0.607777 3.1479428 2.1347368 1.5680689 -2.7243195 2.246205 12.754895 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601089 2.405508 -8.785032 -4.2295365 -2.2563262 5.117706 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.51759 0.6351233 2.4410272 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350575 -2.4357896 3.9907255 0.6903733 13.142957 -12.096895 -7.104081 -4.1059227 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Alpha-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.
44224026	8.680899 8.026858 1.4668876 -8.613949 -7.1420364 -8.035244 -9.114996 0.87383825 -6.3818736 10.795624 17.30195 -7.3511367 7.2302055 9.554453 6.648851 -6.8289137 11.7511 -1.0538518 -14.864277 3.935563 -0.002118975 -9.995999 -5.3592772 -7.695232 -9.573938 0.82959116 9.53138 19.077072 -3.6223695 -10.846838 -1.5154158 1.449028 -2.458426 5.0155187 16.52315 5.971749 3.1073487 1.0179268 1.3548138 1.13456 2.0605965 0.33703178 5.2904973 -4.726243 -0.4398285 5.7185235 -0.032022104 -1.6717302 -0.45115155 -0.9706406 9.382555 -0.7048571 1.6518891 3.398276 0.81191945 2.3404536 -3.9827142 4.177921 1.1593761 -4.19632 7.117021 -1.9504242 -3.3962746 9.449585 -3.9802752 2.0197234 2.88563 3.080602 3.8925176 -8.848976 7.8625946 0.46072805 -13.677276 -2.0451765 -2.9089932 -2.691652 -10.006123 9.261212 6.515367 5.442723 -4.4243937 -0.43403992 -1.3560057 11.361674 1.3412375 -2.2071455 -5.1600337 -7.2093325 9.225579 -3.6984696 1.7169895 -0.05988114 5.5472507 2.9113228 -1.5450366 2.7931514 1.468349 0.67837906 -5.219272 -0.44832033 6.2931976 -8.17907 -7.4234543 -1.3729025 0.12800033 6.3924685 -4.1065254 -2.0396707 2.9579322 4.270166 -3.8504338 4.161779 -8.962566 -9.411131 3.3156831 -7.406605 -5.531391 6.9051104 6.152514 12.703129 8.419022 -1.1252673 9.418229 1.33215 7.3799567 -14.545608 9.534035 5.807814 -3.9905515 8.5606785 1.7170364 -0.6734723 -12.709595 5.2721133 9.89708 -1.3557787 0.30397052 -1.1669648 16.338867 12.756596 -3.2998981 0.5989547 1.0755844 5.4690957 7.257674 -19.846228 -9.573126 7.0136614 -5.8627357 -3.6523757 -6.4266114 -0.953289 -11.698894 5.825713 7.50225 -6.389824 -0.6229731 8.755811 11.947325 -6.750018 -9.107247 7.656779 -0.08473782 -5.5340443 1.9295441 2.2036211 5.263059 11.639621 -7.190391 -1.3402352 0.1244172 13.34058 -1.0273288 5.4809136 -5.916638 0.6078521 7.846262 8.335803 -1.6631271 0.065391704 0.90009594 -0.7246428 -11.148719 -1.987438 0.460696 -0.46869868 -10.356937 1.9065359 -2.4876218 0.110174865 5.822839 9.403341 6.3877325 -4.779717 7.7250643 7.0508337 11.999932 -5.233222 6.660658 5.485319 6.749855 2.9047413 1.8572932 4.734279 -2.1958508 -1.6572434 4.7325253 -7.0778456 7.3971715 -1.7597106 -0.6092609 5.3263016 4.2362185 -4.072931 6.321204 -2.6532617 3.5570076 -4.5757275 2.5734863 0.766584 2.8170056 5.506774 -7.3336096 1.987638 -6.695696 3.3446162 -2.0548608 1.9124935 1.7837383 5.75754 1.255199 5.400706 1.7963231 -5.3328657 1.0718819 -4.2546244 -1.9523491 -6.668447 -6.2641973 -12.705762 -4.464115 1.2861633 -2.5078094 -3.6403236 -2.650309 6.462322 -3.584799 3.3150418 -4.3548903 4.2106667 2.70676 3.2866673 -0.01650282 1.0952752 1.3832043 -2.4542267 6.205145 -0.4933717 -3.2412872 -4.2535415 -2.4724097 -6.2511835 -7.581533 -1.1026618 -5.2246685 5.927252 9.617839 2.8195355 5.599186 -2.7912738 -3.2263913 -3.678967 0.64207727 6.2529035 -3.5933037 4.8482857 -0.42081136 7.0774503 3.0175676 -1.7828606 -12.612753 10.659817 -3.765539 0.258816 2.6678348 -0.03047797 -3.4632165 1.7068555 8.400316 9.007615 5.0204678 2.3876781 4.9233255 2.6524882 -4.442462 -6.959864 -0.18965062 3.4086726 4.633108 3.9635422	(3R)-3-hydroxy-12'-apo-beta-carotenol is the (R-enantiomer of an apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having hydroxy substituents at the 3- and 12'-positions.
50908726	-4.0506406 2.6124477 -3.67487 -2.0921006 -1.4697236 -10.912877 -8.573845 1.9978348 -0.3312795 2.0572426 7.606519 -9.109611 -0.39429694 9.652044 4.142067 -0.029135779 4.4902143 1.8475407 -13.40041 6.379451 -1.687105 -8.474236 -6.4368296 -5.7343025 -2.1337092 -2.450169 -3.8440604 13.468653 0.9212619 -4.6697335 5.729903 -7.367027 5.1283793 4.709681 3.0630064 4.5901136 0.14465545 5.4206886 -1.8936361 -3.844832 -7.416128 5.914935 2.9317446 -3.6386864 1.3655162 -8.287418 9.490259 -5.5735755 -1.2034261 7.0174813 10.321419 -3.4687247 7.1370463 4.5694284 0.85113645 1.1431082 -7.6114616 -2.2960503 -4.182906 -0.15706873 0.45390975 -4.835633 -4.478286 7.4214683 -1.6964928 0.4585543 6.4569154 1.2106723 2.2748764 1.1233349 0.50198823 0.23034593 -0.5115817 1.7062075 -0.66334814 -2.9896245 -11.379752 14.236201 9.149696 4.9977303 -1.4344891 -4.7298474 3.3549933 2.8366897 0.9295243 -5.614814 3.8222616 -6.2916937 15.811057 -4.7148814 -2.9876018 -5.397806 -2.2871976 0.21421996 -6.24141 1.6581367 2.1035428 -0.43732548 -4.862676 -2.9824843 1.9778993 -8.978669 -11.030832 -7.2156034 7.757451 4.2220783 -2.2924051 -6.5446367 2.2688038 5.1485457 -3.0174356 -2.8924372 -4.2396445 0.12985566 12.2988825 -5.083543 -1.076654 2.9167888 6.3829746 6.6824546 1.7133201 0.6641261 -3.2086039 -0.83372164 10.047667 -14.123751 10.210912 12.253318 -3.099531 4.0990043 2.94495 3.3887138 -12.364597 3.9427078 12.831093 7.332139 1.5431098 -2.8607786 5.5708933 8.344434 -1.023286 -1.4147462 -0.52370846 5.6936407 7.962813 -8.797703 0.016911477 1.4353724 -9.97158 -2.373642 4.0670433 -2.9094496 -13.313753 2.2092118 1.291202 0.6640051 8.932212 -2.0233247 2.504111 -8.73038 -7.6941466 -0.6714905 -2.0725088 -6.2497773 5.4760957 -4.430589 14.16534 6.5983696 -5.9246335 -6.986387 0.32757655 4.209564 8.628297 0.21678178 -2.2775347 -2.3533392 5.949311 6.1502275 -5.6332884 3.0095766 0.79759127 1.16986 -12.25381 -2.4009864 3.6743612 1.8368897 -5.136056 2.7237716 2.365225 2.3252974 8.041313 -2.4739242 1.4871582 1.5406797 -4.880688 -2.4502494 9.844067 0.71830076 0.13962732 1.0602771 -0.35697344 -6.1728005 2.1919723 8.157522 3.9756088 0.20697947 1.1837232 -2.1082988 4.2180967 4.040504 1.537819 1.1160984 2.7412865 -5.232549 5.2320375 6.2175717 -0.33411345 0.5404874 -4.5807066 -1.3809657 6.731662 -7.5801973 -11.187112 -3.7418826 -7.2911706 -2.7812786 4.5987453 -1.3793156 0.084681585 -2.1305027 5.2474723 7.0637107 5.3197246 -1.473254 0.57036245 3.1722836 -3.1200092 3.8721857 -5.38392 -3.9972486 -0.27903718 -9.353444 -9.652164 1.9353224 0.93677765 -5.62742 5.8696117 2.869564 -10.3388605 -1.8349413 6.623346 9.330741 5.221885 3.7660732 -7.164686 1.4626667 5.8597035 -5.924858 -1.7377282 -7.598976 -2.8557088 -7.400775 -3.62802 3.029562 -10.440236 -1.2127031 -5.475844 2.497259 3.1679666 5.135147 0.7555024 -7.1000743 1.3283552 9.325831 14.448479 -6.5334635 1.4452235 4.2546926 -3.6101897 -0.13477145 -15.900646 -4.9508605 -5.9859147 11.48902 5.338618 -5.9539313 -0.051643282 -2.958461 8.766658 -0.043978825 3.281881 0.76157737 10.6939 -4.7419977 3.9446664 -11.86152 0.5554084 -5.019856 1.0515956 9.15637	(-)-sanguinolignan D is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles.
71296181	-1.9856725 8.351592 -5.4607415 -5.2765517 -4.7121725 -7.3474016 -7.2676163 3.8018396 -1.8321704 0.9562998 7.002013 -8.715 1.189333 10.433904 2.773838 -4.096842 2.7831004 4.3601675 -10.556601 1.409548 -3.7178907 -4.5243654 0.08666904 -4.7711983 -0.028152213 -3.4014049 -2.176488 8.864867 -3.425751 -7.7362227 -3.0011847 -0.7678463 2.3114853 2.4152942 1.8580153 7.401186 -0.5839392 -0.091472745 -0.7694178 0.77789795 -0.18086137 -0.092676364 1.436425 -9.497943 -0.62318015 -3.2596352 8.792178 -4.7354527 -1.1539606 0.99168754 9.964683 -0.29820067 2.1911695 7.1991167 -4.5561256 -0.32235205 -4.4828897 -8.912117 -3.9425282 0.21063402 -3.516714 1.2611752 -5.821922 -0.2217038 -3.9600828 4.078922 2.9837365 6.3424025 -5.0452137 8.4582405 2.5941517 2.6842105 -1.9673738 -2.0831392 -2.5131702 -5.488763 -6.915394 10.282257 11.260429 13.713328 0.99453217 -4.9746614 1.6712285 2.456532 -2.4778852 -0.6685578 1.909102 -4.82265 10.700851 -5.1220107 -2.4494464 -7.422356 -2.1673336 -0.15291739 -1.3485774 4.9167056 2.7521596 0.112902954 -6.4723473 1.7278613 -4.0589414 -7.767947 -9.506978 -4.0048122 7.815011 -1.7716054 0.42407542 -4.2617044 0.6762388 -0.30020764 -3.3980324 -7.1137414 -5.4256716 -2.492779 8.873024 -1.4600428 2.3258367 -2.3594303 3.5974944 8.19339 4.4559393 -2.935095 -8.26272 -0.48596913 9.996755 -7.1206293 8.058193 5.9072294 1.2827126 0.6395267 8.150643 -0.710168 -9.790826 -0.7913291 11.943504 6.1454883 -0.87341547 -5.858559 1.9641116 10.266073 -4.5019116 -1.1623517 -6.862099 4.9087815 10.422429 -6.7773175 -4.497755 0.974386 -6.0914598 0.0050030574 12.001904 -6.226976 -20.654562 3.7004251 -0.03446777 -2.6939178 6.0594287 0.533176 -4.3339825 -9.553593 1.3556101 2.9569657 -5.6444225 -2.226948 6.9991007 -5.03079 11.432073 3.8717518 -2.5886474 -6.2459636 -1.9986018 -1.0819507 6.252298 -3.968719 0.04500799 -5.2635546 6.0039864 0.6552776 -3.4384816 2.8945465 6.776619 -2.5519624 -8.44065 -5.270543 0.3912693 -2.0845199 -9.981337 10.845648 -2.1427028 -1.9678679 4.4204755 2.5382433 1.6901429 -3.0325687 -9.633563 -5.415598 6.622953 -3.1713057 -2.3059678 -0.00984133 0.13802978 -13.872293 1.7426008 5.590027 2.0641642 4.5227227 0.98622525 -6.923928 8.560994 0.8615221 0.7255835 12.654223 3.1756473 5.2477517 6.035878 -0.57182 -0.851915 5.568766 0.20739955 -2.0731494 2.0949306 -11.17249 -3.995487 -2.7869716 -9.421411 0.054639347 11.89225 -6.53894 2.5503442 -8.394632 4.4057994 10.81413 5.8774137 -4.023016 -0.5736697 -2.5600858 -3.838191 -1.2784696 5.4723997 -3.0971284 -2.6107721 -11.264785 -9.15462 0.66794324 0.6624575 -6.928514 6.3990803 -0.17761125 -3.9801178 0.087990776 4.7593894 6.433185 5.220279 -2.6228135 -3.0506039 -1.2033939 5.2316804 -4.296432 3.6551657 -7.907647 0.98690414 -8.299084 -8.266461 4.909101 -5.4637804 0.54101145 1.6407046 3.6587038 -0.14537327 3.6271324 3.9318128 -1.9129833 1.71996 14.117924 12.240736 -1.0759704 7.7898197 5.0751624 0.2871223 -4.437479 -12.496203 -9.795794 -7.7686925 9.937987 7.8774595 -5.956456 1.7991656 0.018871672 8.82361 2.086106 0.91786146 4.1545253 8.508484 -4.54325 3.1964126 -7.712388 4.609418 2.0841513 1.4056315 9.041489	Impatienol(2-) is an enolate anion that is the dianion obtained by the deprotonation of the enol groups of impatienol. It is a conjugate base of an impatienol.
60700	-0.18979295 7.3441424 -5.540474 -3.5494769 -3.0506573 -5.257242 -7.4930043 4.169627 -0.48572543 3.3498766 8.310454 -10.540523 0.6514108 16.1682 5.1232724 -1.6543968 8.53279 2.8526423 -13.47957 4.931737 -4.507873 -5.5640097 -3.932807 -6.2817545 -1.2806543 -1.3404173 -2.29733 10.596944 -2.0329323 -6.3399463 2.2978048 -1.9572434 2.4938042 8.073481 4.1372976 4.3721385 -0.2769177 5.9504857 -1.548637 -3.4575346 -1.959695 1.8370769 3.5181103 -7.7501564 0.17055327 -0.9556439 8.599737 -5.439208 2.2141087 2.8260453 6.7769985 -4.4091063 5.2086864 6.1737156 -3.1264496 1.8974619 -4.9303465 -4.499318 -5.291017 -2.8451133 -2.0670023 -1.9567593 -2.9776516 9.385297 -2.7361422 -1.5734754 1.558847 2.399117 -3.1547666 4.6596646 -0.44402003 -2.7368948 -2.390198 -0.727769 -0.21353295 -2.7123895 -3.346037 12.038896 12.594199 8.80592 1.5272226 -4.4472566 1.9927483 5.047025 -0.1783075 -2.1076934 4.059102 -1.7113023 13.000942 -7.247423 -1.688336 -4.213982 -2.8913713 -3.3135962 -2.2061548 6.4994216 -0.61834943 1.4863739 -3.1366692 1.3439035 -1.6030524 -10.557299 -9.676722 -0.8026254 5.2318053 3.08041 1.0392951 -4.088667 -2.0678577 3.026781 -6.455856 -1.6341091 -3.4666903 -4.7737823 12.132259 -4.7289042 0.40798748 1.8059925 4.260949 9.5044985 5.1892776 -0.24393703 -8.720891 0.8129163 10.693963 -10.722984 10.083966 8.435652 -0.87695706 6.3128443 7.5176167 0.51602834 -14.46197 1.3991902 15.939481 6.117535 2.6872492 -1.6917903 5.8348484 8.477793 -5.540934 -1.4167825 -2.2436445 4.3394914 6.22636 -5.996562 -3.7891712 2.8305337 -8.582393 0.38247293 6.9412932 -3.774013 -17.868088 3.0315554 -3.5421295 -2.38332 6.372563 1.4011974 1.0080031 -8.261053 -2.2216055 0.6416382 -9.290261 -4.8007083 3.6975007 -6.799539 13.852174 6.0384974 -3.5639787 -3.0405207 -0.63456035 1.4403675 9.259953 -0.9015205 0.5852181 -2.8476992 4.064019 3.5460086 -5.7671347 5.201729 4.0614967 -1.0462656 -8.8366 -3.1442692 5.912074 -3.6835086 -6.237643 8.339309 -1.118358 1.4980848 9.917322 1.1874608 0.091932625 -0.67122436 -2.9570932 -1.7732706 4.100351 -3.3833616 -1.9065995 0.99316883 6.947699 -8.81152 1.9226124 2.1689522 1.8696187 4.3110895 2.3808777 -3.3192227 6.9213705 4.0817885 -0.20546502 8.691942 4.938629 1.5138475 7.0571895 3.177371 0.7383715 4.8557167 -4.236431 -0.6483643 3.015352 -13.416401 -6.155607 -3.323114 -8.018075 -4.3703218 7.4132237 -6.7456546 2.4051926 -6.0194645 4.1626244 7.452005 4.4647555 -3.5489912 -0.57945716 3.2079942 -2.6294699 0.91318417 1.7039515 -2.4524646 -0.010501638 -10.231201 -7.5941253 1.2724588 -2.04415 -2.959619 5.40235 4.2052484 -4.7671275 0.37200975 7.0852113 4.795947 6.2340136 2.6299667 -5.3601522 -1.0881274 5.359763 -6.02271 2.0653188 -8.454516 0.69481003 -4.7701817 -8.300916 6.021643 -9.001326 1.2083042 -0.7664048 -0.09806541 3.4975536 6.0030727 4.5048 -3.9019256 -0.0478573 13.606212 13.595416 -6.218581 2.6475146 6.266423 -1.8972585 -6.4730315 -13.845278 -7.810819 -7.3444695 8.822368 4.5112867 -5.248798 2.1988506 -0.6797613 7.052141 1.0241647 2.1546643 0.6709492 12.348608 -3.7216735 1.6536647 -9.019576 3.640003 0.8107551 3.6908264 4.723242	Topotecan is a pyranoindolizinoquinoline used as an antineoplastic agent. It is a derivative of camptothecin and works by binding to the topoisomerase I-DNA complex and preventing religation of these 328 single strand breaks. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent.
24849117	3.7633328 5.140755 -3.980981 -2.9539988 -0.86209667 0.9141544 -3.9531758 1.4650407 -3.1546648 1.8708196 4.4020395 -3.2954712 1.9105921 6.0437684 1.4694906 -1.7281108 3.6958492 0.50112575 -3.6114426 3.1880531 -1.7458622 -1.1127408 -1.8012208 -1.8380876 -0.7856327 0.74897385 -0.30541086 3.624731 -0.4943369 -3.890441 0.84434575 1.2722903 2.2727199 4.7126403 1.8966496 2.7184885 0.70095634 1.0095578 -0.4223032 -0.26343808 -1.4562972 1.7869442 4.2514386 -2.7676919 -0.77565455 0.37545168 5.2225175 -3.2946582 -1.2756323 0.9248219 3.1315105 -1.2221849 1.4964525 2.346471 -1.1653638 1.1616241 0.34565744 -1.5350691 -3.0432029 -0.34401575 1.9314282 0.16984078 -0.17221339 1.7180843 -2.5739357 1.7476163 -1.5108039 2.8503602 -1.3666842 -0.5457692 0.3780699 3.2164412 -2.7473948 -3.8389487 -0.67905724 -0.84549975 -2.532128 3.129869 6.2295914 4.6578116 0.5503286 -2.5273747 1.1181188 3.8425982 -0.6389319 -1.0935686 0.9841747 -1.9601974 5.942058 -2.9770403 -2.34273 -2.5914648 -1.907296 1.9090972 -0.7863362 4.5289226 0.43510365 0.07053898 -3.4194098 1.2082019 -0.055304397 -7.6119757 -4.314044 -0.8615598 3.7848969 -0.18552439 -0.7286305 -4.411105 0.19586411 2.9649527 -2.6498716 -0.49925977 -1.6332247 -2.0600119 3.3890786 -3.09932 3.2493918 0.114280164 -0.4051559 4.295586 1.3077766 -1.5249262 -2.6247365 -1.3495302 5.515239 -5.765086 5.5457473 0.82728964 0.5414454 3.4305344 3.0792234 0.75969034 -6.5473022 2.1595004 4.7964807 0.29714018 1.1386507 -1.7119429 2.1490316 4.772365 -1.2337953 -0.72960275 -0.557339 2.1116672 4.496925 -3.4412842 -3.1254547 4.6455154 -4.075223 1.4739408 1.9773195 -1.633282 -6.173743 1.0692204 -1.4344864 -2.9740362 2.1253524 1.1568713 -0.22091584 -5.635516 0.24749145 -1.2330312 -6.8983183 -0.7864781 1.4664179 -2.8668575 4.6074004 3.9583957 -0.40423238 -1.5416971 -1.9963354 -1.1721375 4.2901554 -1.4573134 1.4028326 -2.342225 1.7844982 2.4965456 -2.3647876 1.1169968 4.2957873 0.7671358 -1.6088568 -0.38289028 2.5080485 -0.037399665 -3.423155 2.1234436 -1.8119006 0.27073228 5.8837113 0.63271284 0.41987368 -2.658321 -3.1738713 -1.7411443 -0.2908191 -2.0691867 0.32553968 -0.5102977 2.4481308 -4.2544165 1.6755824 1.7662919 -0.0950401 1.7757378 0.008938566 -2.2049308 2.2445235 3.2210896 -0.5344007 5.4088044 1.5886114 2.9734468 4.178796 1.15081 -1.272267 1.3304975 -1.1747959 -0.6066527 4.0677686 -4.9140816 -3.743819 -2.746886 -4.005962 -1.4625897 4.397505 -3.4206603 0.25059462 -2.2141597 0.09987653 5.2947927 1.6035006 -2.3376174 -0.4277386 1.0100745 -2.3862941 1.6765189 1.4846846 -0.4983836 1.853353 -5.0993323 -3.1939528 0.48137036 -3.5599346 -1.7507534 3.0961778 1.3199004 -3.1787834 2.628757 0.5348864 4.674966 4.4680977 0.07908489 -2.2993345 1.2569644 3.4769335 -2.0704353 1.4796036 -6.0912867 -2.309552 0.31174368 -4.4207964 2.9906046 -5.3343253 -1.10919 -0.32939512 0.5290406 1.1701084 3.6887121 0.52214944 0.9680793 1.0833246 3.859648 4.499678 -6.377555 1.819104 4.041709 -1.13866 -1.4545832 -4.4858546 -4.727367 -3.6533875 4.3704414 1.9377338 -3.2692103 0.48608214 0.80586684 2.4941192 -0.56854624 1.5290148 -1.1688573 4.332203 -2.1656291 -0.19216591 -4.937501 0.11399864 1.9603369 -1.3170046 1.2593664	Xylazine(1+) is an organic cation that is the conjugate acid of xylazine, obtained by the protonation of the thiazine nitrogen. It is a conjugate acid of a xylazine.
91666354	-3.036392 8.059992 -1.0911072 -4.7804008 1.5898275 -21.397673 -6.3343797 5.6949315 4.343916 2.7996147 10.08387 -13.543244 -2.4825985 17.740637 12.031513 -1.1944547 9.867265 -1.9004437 -26.44381 11.233571 -7.757247 -14.231596 -3.1482792 -11.523439 -0.2231864 -0.87084866 -0.60835856 13.208638 -3.671862 -5.9470797 -0.53753424 -2.174277 7.8010035 8.103252 7.5022407 5.2736855 0.032082666 6.909826 3.0312018 -2.232699 -7.1732297 5.0430655 -1.5535939 -9.867989 1.6048561 -2.6952465 11.078886 -2.2518532 1.6815429 18.827717 12.144736 -0.23346886 6.748823 6.6029634 3.7622051 2.4890444 -11.0542965 -3.752397 -5.636635 -1.0993872 -2.615762 -6.28054 -2.6075964 3.2939405 -3.719906 -0.38332474 2.6999927 3.8056796 -2.6440156 4.2269845 5.3764224 0.44399345 -4.3891115 4.9068565 -3.6925406 -9.251605 -16.73018 19.100319 10.814447 11.59262 -1.2283342 -10.394251 -1.6749043 0.15262295 2.4720542 -2.6199558 3.132087 -1.6097307 16.656246 -7.371489 -2.0197105 -11.01589 -1.3608203 2.2258515 2.7692723 -1.1708713 6.561745 0.7261634 -8.555281 -1.122088 2.3677382 -10.365536 -15.960973 -3.6629007 11.569761 3.655156 -0.65739983 -6.576093 4.3691773 -0.7826279 -8.7541485 -0.8143742 -2.52888 -1.0255924 16.959555 -9.965717 1.200426 -0.61167306 7.990553 13.340433 9.007871 0.740516 -13.061102 -6.5358286 13.789724 -16.763845 12.274205 11.807279 -10.4800005 5.9945226 4.2038684 3.8444858 -15.618987 5.9026527 22.880589 10.981779 -1.3389091 -7.651903 10.349326 16.041142 -7.1239347 -2.9435525 -1.4602528 8.822579 24.205843 -12.54411 -4.7778225 7.1582637 -13.67298 2.161303 17.453348 -3.6787899 -23.30641 5.081661 -6.683203 7.278404 15.603287 5.0866466 7.0864925 -13.648037 -10.439356 0.60258526 -5.4058557 -5.8763113 15.129742 -5.592804 28.230057 9.377823 -7.6404066 -6.9563327 3.8034794 7.2952027 13.061879 -3.8111308 1.715048 -0.95530593 11.312769 4.7989206 -7.722459 4.755028 3.28637 -2.640615 -17.866795 -4.59827 5.9435477 -3.855413 -7.2837977 1.3398625 -1.263837 1.7089041 11.88691 0.35592735 2.035677 3.449363 -10.665204 1.2232885 7.411132 -1.5492598 -2.9731832 -2.9667497 0.6263921 -14.608988 5.1339974 9.379419 0.8087833 -1.0554552 -2.1170082 -2.351112 7.41801 6.8473105 -2.1071975 7.9192305 -2.4097948 -1.7654958 3.9000132 5.4840436 -3.6051497 5.457171 1.337648 -8.590551 1.8624725 -12.126533 -9.342981 0.3225078 -10.758556 -5.6207933 6.779948 -2.559737 5.0183105 -6.2917695 6.678298 14.321391 4.831931 -2.6775494 -7.958738 0.17315896 1.9275804 1.5421678 -5.304893 -6.5586386 -0.41114983 -8.902446 -7.473304 0.32401404 5.7912807 -2.89136 5.6803136 -3.3722003 -5.114051 2.5723314 3.711744 11.0544615 1.6036975 2.37838 -3.4847817 3.2502449 3.706418 -14.6930685 -0.47963694 -7.823362 -3.8206787 -9.14256 -6.7570167 5.689048 -10.565489 -2.5453558 1.3864843 2.5115504 4.3834395 6.8866034 6.373486 -3.345709 0.14246325 16.513336 19.647205 3.0143075 5.634901 3.9066858 5.398855 1.3410743 -11.540977 -12.5025015 -6.5157986 8.964367 10.809693 -10.6917515 3.6956 -3.1368752 14.785783 4.051301 2.8232207 -0.49579263 17.18753 -2.8876162 5.2371855 -11.625383 4.03241 -5.9957194 6.7093716 7.575097	Quercetin 3-(6''-p-hydroxybenzoylgalactoside) is a benzoate ester obtained by the formal condensation of 6''-hydroxy group of quercetin 3-O-beta-D-galactopyranoside with the carboxy group of 4-hydroxybenzoic acid. It has a role as a plant metabolite. It is a beta-D-galactoside, a monosaccharide derivative, a quercetin O-glycoside, a tetrahydroxyflavone and a benzoate ester. It derives from a quercetin 3-O-beta-D-galactopyranoside and a 4-hydroxybenzoic acid.
65095	-1.7913749 6.134624 0.53920937 -1.6688758 2.0174186 -11.015468 -4.2806525 4.598608 6.5966506 2.2184849 2.9390624 -9.324012 -4.6267796 10.740906 2.8298714 -2.5893748 3.4838417 -2.0234993 -14.775562 5.958522 -6.0328293 -4.5476236 -9.819916 -2.6043081 -5.1747284 -0.35194886 -1.6018325 4.379076 0.73169434 -6.3861723 2.971754 0.46237406 2.7303174 2.6463716 9.155685 -0.4331287 0.8846107 4.1196804 2.2739224 -2.4892788 -4.880475 1.1833777 -1.2357627 -0.24122703 -4.6099563 0.6716138 2.4337935 1.9316238 1.6061888 5.5312457 6.1893187 -2.6765566 4.54826 3.459298 4.7730927 -1.4919496 -1.7728016 -1.4476969 -4.201338 -3.5568392 0.9153769 -3.5029252 2.284509 1.8832726 -4.691887 -0.14604117 0.96619403 2.2874224 -0.5114908 0.43058464 -0.34358683 -0.015812859 -4.7745347 0.8290551 -1.6118593 -1.1605631 -6.5139575 6.449663 2.2272866 3.3490515 -1.8209884 -3.6210077 0.6667407 4.984667 0.14785162 0.11949329 6.818728 1.6630301 4.962617 -6.5580473 -1.8403088 -2.3501804 2.0470653 -1.0262628 -1.7751036 -0.2333338 2.257437 2.0710044 -1.537916 -0.91854805 0.37265396 -0.24684152 -7.4606256 1.7303054 4.8044252 -0.09593086 3.2962153 0.5934853 -0.54582214 6.363965 -3.4423656 0.2751441 -0.56526524 -3.4896336 8.621588 -4.0620914 -0.11695787 2.2118556 8.705593 5.578104 6.808961 -1.0070462 -10.108078 0.14718994 5.3146677 -8.092308 12.379103 4.6447086 -2.4921484 5.9477577 1.5756111 2.0294242 -7.7851367 8.009057 13.957284 3.046412 3.9583848 -1.6105335 9.21419 9.364594 -0.63773096 -1.158051 4.4943566 4.5879736 12.006128 -3.8899252 -4.5971403 10.614349 -8.992099 0.3272867 8.0756235 -0.47391915 -12.089553 1.1440002 -2.2592213 0.9507493 8.965883 6.0483236 8.779451 -4.2125554 -4.9948897 -0.4865524 -10.132877 -3.0666642 2.0351305 -6.7709594 17.343395 4.2012053 -3.7014241 -1.9156711 2.143688 0.2588717 8.594508 -3.9851222 1.8523084 -1.5402237 3.568255 1.854137 0.9849797 2.6162636 -1.2108539 0.30532917 -1.4669611 -3.0749748 5.7992744 -4.5224924 -1.1222831 -1.3201444 -1.0205308 -3.1289232 9.043133 -0.784356 -0.20205753 0.3408161 -1.7013249 2.7917523 -2.5938222 -3.500289 0.16844782 0.72937644 3.5848408 -3.298187 2.633805 5.665433 1.4808477 2.4488225 1.8139484 -5.269425 4.21113 4.3609705 3.179185 2.0092337 -1.3865123 5.6477118 -1.3018695 6.872063 1.771176 3.0818715 -0.7924156 -3.2817817 0.05038351 -10.592812 -3.2867835 0.8141854 -4.1904397 -5.064757 -2.3111944 -3.0389504 2.9832287 -3.3194737 -0.77508235 3.0064633 0.80114543 0.64401335 -1.3724625 -0.059128 5.4066806 0.5854018 -2.709693 -2.0921075 -0.82883894 -6.377916 -5.092006 -0.76448476 4.4353294 0.6738955 1.6291946 -2.716132 -3.6262658 -2.6918623 5.318111 5.5215635 2.4673 -0.10093354 0.8224808 4.823614 -0.5040911 -9.26547 -3.538363 -2.2146537 -3.1382506 -3.1059043 -1.4876764 2.502389 -1.4521718 -1.8498236 1.6709279 2.7831826 1.5064656 1.1742504 2.3005033 0.78147554 2.401223 1.7043896 10.759873 2.640695 2.8655891 -2.4994895 -1.0026691 1.2903887 -0.25396577 -2.9272168 -1.2208898 0.95716524 4.330582 -5.502202 -2.7555869 -4.1270933 3.7736335 -0.532875 2.7537968 -0.7868544 9.408649 -3.840807 1.3916752 -6.4965777 -1.2659386 0.7821759 0.8098431 1.6653471	1-methylinosine is inosine carrying a methyl substituent at position 1 on the hypoxanthine ring. It has a role as a metabolite. It derives from an inosine.
126843463	3.3502505 8.272214 1.0117952 -2.3451047 -2.6051886 -15.213857 -3.798607 0.17620753 6.681027 5.718575 4.774552 -6.721447 -5.421407 11.853986 3.9201548 0.59588325 8.234497 -4.4464808 -17.269081 10.116047 -8.419059 -11.873972 -9.174659 -6.317505 -8.479332 4.3190117 1.3452275 12.668422 0.93987477 -4.821029 1.4217823 0.47835532 3.734853 8.557108 13.724836 -0.28947374 -1.6978551 7.141896 -0.9677867 0.14339557 -11.144753 3.5685852 5.227554 -1.6357245 0.47224477 -2.5398088 3.839478 -0.85004157 -2.524343 12.430202 7.730728 -4.853553 7.639882 -0.12007399 8.499842 5.145261 -3.6584609 6.433879 -4.110526 0.8150965 3.477096 -4.9665728 -3.9153733 7.484697 -4.5060563 -1.7260696 2.4244442 5.0956616 0.33584046 -6.355175 -1.5549048 5.725827 -6.330238 1.1280507 2.218332 -8.100003 -12.480398 12.0870075 4.718851 5.7029757 -4.539184 -7.8934917 -2.8828347 4.2917967 3.4472096 -6.357698 5.4400516 -1.3995807 11.161326 -5.148826 2.0029173 -4.454603 -4.352521 3.1561806 -2.259015 0.24692392 3.7504196 1.7165716 -3.804735 -4.0955 4.857177 -8.633199 -12.635755 -0.19814548 10.796152 4.9415474 -5.5880866 -6.95558 -2.505955 6.6296005 -8.464925 2.0935059 6.2784214 -1.7402298 14.132344 -10.15786 -0.3394564 2.3470845 9.229477 8.221978 7.0281663 1.7207664 -8.895605 -5.6336784 9.561542 -16.899843 13.59087 7.7135158 -9.931828 7.5522776 1.4222733 3.1268806 -13.123318 7.363809 17.412025 7.210794 6.4783344 -1.3504319 10.828683 11.81571 -7.351698 0.21196282 2.856882 5.2424545 12.661485 -6.416836 -7.2502313 9.193519 -8.586178 2.9722946 5.55289 -0.05978436 -10.408931 0.72044456 1.5702853 2.2993329 13.995583 4.2458367 10.554096 -7.511459 -13.679972 1.768991 -7.9289484 -2.919486 -2.3835714 -4.558176 20.565224 6.0638137 -8.645553 -2.9118345 2.1370623 5.8135257 6.251658 -0.8617578 -1.4991059 -1.8268819 4.9606943 9.463043 -3.1571271 3.6845899 -3.4275835 3.9032779 -12.353818 -0.94782555 4.328252 -3.94611 -0.9759424 -4.740826 0.5618256 0.94973713 9.749378 4.9012384 4.3611007 0.3324964 -1.718188 4.0520163 5.694893 0.3840003 1.1133924 2.1858325 4.4456286 -2.483997 6.5897393 10.084773 5.61537 3.39756 -0.04170488 0.67860514 2.218683 8.22051 0.07978739 0.4614707 -6.5224676 -3.7058408 1.7924678 6.27278 -1.3465407 -2.096754 0.6587917 -3.3575351 3.77691 -9.305006 -5.234662 3.5364196 -2.4382534 -9.686668 -3.0904136 -0.06407602 2.707534 1.2576406 1.7457304 4.124716 4.993428 0.6686757 -2.077123 2.4002488 6.5720716 0.7791888 -5.436866 -6.0429873 -4.950803 -5.75607 -5.8734846 2.0429735 0.86199594 -1.2751393 2.5376332 1.1802974 -2.9836276 -4.629254 3.568628 4.996354 -3.4609485 5.1542006 2.2120378 9.107958 4.923704 -11.863802 -1.6400126 1.4089715 -7.989242 -1.8003337 -2.189715 1.3355331 -7.250373 -4.656229 2.4701512 -0.075376056 7.4087334 1.1767194 0.06080728 -0.766059 -0.5310364 8.416715 15.050508 3.64528 1.3669481 -3.0708108 0.089817554 -1.3300554 -6.666042 -9.0585985 -0.9691901 1.963251 5.247337 -10.621895 -7.740716 -4.7833033 12.36655 4.24317 2.2543683 -4.309953 17.517912 -0.90741235 0.27799273 -14.014051 0.69527555 -5.4311748 6.034837 6.0357437	17-epiestriol 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 17-epiestriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 17-epiestriol 3-O-(beta-D-glucuronide).
70698331	-8.422815 18.889767 9.058778 -4.533985 -3.1174803 -49.759747 5.261506 -1.9337358 27.11123 11.753048 2.1590896 -12.118252 -23.003668 13.19138 11.367196 -4.334346 14.721787 -21.647081 -58.518246 29.35219 -15.854622 -41.975384 -29.09272 -13.536439 -19.825235 6.427763 9.5092745 17.66506 3.410977 -17.782257 7.9070334 -9.325856 5.0600657 23.804365 40.755413 3.0601172 -13.84678 26.753923 3.521845 1.3984207 -27.01158 12.768159 -1.4402428 0.70975614 -9.210553 -0.9207304 -2.962986 19.189856 -6.3886285 51.490814 20.772474 -7.642728 25.532415 6.725712 36.549583 2.4301906 -7.568366 29.097599 -9.227072 -6.7528796 14.247021 -19.508501 5.3504376 18.82387 -17.801466 -0.45760322 15.717584 9.577415 -0.66213834 -17.270988 1.6890519 11.8839445 -30.413364 8.766306 -1.098187 -15.502733 -42.21383 26.908875 1.241226 8.570052 -27.379766 -19.27177 -13.397473 9.385867 16.575962 -9.964465 21.378633 7.4140086 23.149548 -6.0240645 -3.0435512 -0.8351136 -1.4676445 12.096647 -5.757562 -5.586095 21.375645 5.749567 -2.7915025 -10.452528 26.335249 -4.036392 -35.208622 -4.6624503 22.153057 7.9595256 -8.278889 4.095456 2.5701883 16.235386 -19.473738 12.651203 6.0767255 -4.20291 37.407047 -24.287003 -11.034473 15.961945 25.919968 20.643532 19.995325 9.917798 -28.044485 -9.439961 19.905441 -46.425186 40.81461 24.1727 -30.605389 20.997768 0.5266642 14.406534 -37.633266 43.156876 53.75202 7.881129 9.495063 -8.272365 45.918327 34.058125 -19.9329 -2.3664887 7.554965 13.691407 53.870293 -24.962795 -19.0521 41.37052 -29.95464 4.089999 16.50908 12.675663 -27.28178 11.482922 4.1934376 12.240618 47.39364 26.688786 49.81034 -12.337855 -46.778564 0.05865936 -23.635355 -1.9121803 12.521304 -7.5770946 68.82068 19.134552 -30.884956 0.9927749 19.475344 28.565071 22.123533 -5.621007 -9.998048 1.0410792 39.12948 37.34915 -10.467286 -7.621794 -25.550108 3.0470724 -26.70184 4.80471 3.7942805 -6.514452 4.289866 -16.389118 11.960121 -0.3992866 19.19145 14.861178 8.651524 13.636345 4.116483 17.960316 9.479129 3.7052298 7.3087683 5.1484737 0.9740329 -1.605669 14.519268 34.033554 13.717343 -2.7775617 -1.6093891 0.08397406 0.39948398 19.095232 8.074124 -6.6811733 -17.66384 -8.339845 -9.706839 21.197378 -7.5010834 -1.39775 14.015437 -12.253859 -3.715337 1.2998874 -4.404811 26.253847 -15.735984 -21.933907 -23.578596 12.984322 7.0058045 16.239847 0.75889325 7.5968003 4.173583 1.711802 -2.5280035 1.9833043 23.996294 -1.0963434 -37.284843 -19.203533 -5.050428 -0.70268726 -1.7477901 -7.3613873 21.561646 3.5674858 2.6593027 -16.103329 -9.033751 -4.7646933 12.573122 8.883858 -15.295224 16.080122 13.75833 18.197435 2.7418592 -34.293785 -13.869907 9.946102 -16.845085 -17.364515 5.582653 -3.3690476 4.993971 -9.06658 17.750565 14.650705 28.130848 -9.085226 4.1277666 1.5211159 0.8054382 4.0684786 38.399582 34.12076 -6.662049 -16.575062 16.417908 16.351984 -2.2339804 -3.3783202 7.692991 2.8626142 25.23303 -22.16329 -15.5074625 -7.0762687 30.742779 7.061122 17.249332 -19.856085 46.27202 -7.715011 7.6393714 -42.761787 -8.130186 -10.263204 22.577608 11.951623	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is a branched amino hexasaccharide consisting of the tetrasaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine having an alpha-N-acetylneuraminyl residue attached at the 3-position of the galactosyl residue at the non-reducing end and an alpha-L-fucosyl residue attached at the 3-position of the N-acetyl-D-glucosaminyl residue at the reducing end. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
46931131	3.4915583 11.478764 -6.5246944 -24.856583 -10.650668 -10.245997 -8.17188 15.908917 -9.743811 23.56114 20.611376 -15.371496 18.891806 10.236325 10.871384 -20.879248 14.127453 3.7214136 -37.59853 -15.422935 0.40325758 -16.509163 -14.543599 -27.074104 -13.643224 -2.2874935 8.052113 47.78965 -15.733774 -19.051916 -5.609679 0.28700715 8.501934 7.1565204 29.744722 14.143512 -0.33742014 16.16745 0.40354562 -0.6618627 14.966932 -9.634193 -1.6497693 -22.713018 -27.018805 11.185811 1.0881048 5.169458 -4.197568 13.054152 23.129467 -10.997325 25.515284 26.731739 18.220257 -10.511186 -9.96661 -8.734811 -5.3586173 -21.508177 15.393027 -19.987757 4.854426 34.8152 -12.2032795 11.574727 7.7858133 -11.009133 25.92277 -0.24606094 14.8423 13.530409 -35.675385 8.763631 -8.677273 3.4320512 -20.578764 8.990045 12.277085 -13.910928 -17.921707 -0.05782762 -8.751965 12.285918 3.9330802 0.45529455 6.8500595 -6.2337856 21.576914 -8.374331 -4.286509 10.610548 29.251732 3.3029017 -1.8865212 -1.3008746 19.707426 -0.7050183 13.748788 -4.0947056 11.983423 0.5088191 -23.122944 -13.386577 -15.411862 12.903382 -1.7914127 -5.281963 18.880358 16.285475 -12.907638 7.1501613 -32.86243 -4.4356837 -7.696809 -11.589218 -14.319358 9.252037 17.49808 35.24801 28.47354 5.1542263 20.383373 13.164661 5.599955 -45.798836 27.786306 28.337614 -5.628484 27.796701 18.773739 -5.939339 -28.229534 18.763638 29.752337 -7.9257727 0.30193344 10.319114 55.096462 27.300823 -20.40904 1.164789 -4.2590017 21.773117 19.629942 -69.06191 -8.533224 13.601336 -43.225697 7.306052 -13.949615 -1.0174127 -47.082336 19.149406 10.926056 -4.0304937 20.224058 38.41458 49.19101 -19.396217 -43.044582 12.082386 -11.484145 -26.54516 9.717068 -4.000211 7.84779 29.934174 -22.101986 7.172612 13.962571 31.52776 -2.408765 10.692755 -18.597233 -10.801726 37.74752 25.741861 -15.4836 -17.255526 -0.39239702 0.82107085 -22.628828 -2.7595427 27.560894 10.074101 -12.2963505 0.821465 1.3946167 6.3295565 2.3667755 40.165714 14.146049 -12.92043 3.161419 6.8255453 22.203117 1.9234478 4.5220933 13.431786 -6.2094274 0.80234444 17.243927 16.597874 -2.0251465 -6.749771 7.411027 -10.982862 10.206195 4.483906 -18.279152 11.622687 1.1843423 -27.622837 12.665518 -7.724341 7.769542 -1.9177673 27.972918 -6.2216797 -3.2034693 27.231966 -21.366785 14.943515 -38.1946 16.52532 -12.700214 8.775214 -1.8956894 8.159938 4.002628 8.265173 -14.39337 -17.647476 9.132782 3.8695195 14.102028 -17.996284 -14.23141 -24.83738 -4.818148 12.3227005 0.8536423 -12.105769 -4.360328 10.554534 -1.8995259 -1.5181948 -9.70483 25.727089 10.277485 -2.931597 2.1985893 4.3009696 5.874096 -8.152584 15.936182 -20.782957 -10.503026 -7.9074707 -5.8735723 -32.071278 -13.555712 0.1430102 4.0710473 19.668972 13.660782 8.762642 13.596962 -9.596934 -15.0552225 -6.205271 14.742289 6.2150583 2.8306103 24.907942 -3.3945518 -0.7658974 13.002407 -0.06800919 -28.887548 27.266262 -21.118969 -6.695732 19.67805 -6.2611814 -3.0847714 -6.7313266 31.517307 22.297892 25.047836 8.711018 15.959042 7.2718735 -0.98278826 -17.949425 5.314893 15.137043 9.818249 7.8125124	Ditrans,polycis-tridecaprenyl diphosphate is a tridecaprenyl diphosphate having two (E)- and ten (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-tridecaprenyl diphosphate(3-).
22833517	3.0115566 4.85285 -2.443522 -1.67431 -1.9063828 -5.9719186 -5.5627894 0.28559595 0.7960088 4.717005 5.2899528 -5.396286 -0.11035167 11.154982 3.317728 1.3900362 7.595678 -0.3547697 -8.70414 5.5414658 -4.581928 -6.3625703 -4.3984876 -3.5124674 -3.5302265 1.5528452 0.098132975 10.722219 -0.41576874 -3.4619486 0.9279269 0.79932 1.4684727 4.5810537 6.139637 0.19547614 -0.28069597 3.1996715 -2.6684585 -1.2603369 -5.0780344 1.9576818 6.9511223 -2.5557423 0.8975494 -3.618653 4.250098 -2.5004144 -1.1430506 5.2297254 4.7419515 -2.9422653 3.6322849 -0.10035885 0.87960935 4.3882585 -3.1213894 1.9547604 -1.93429 0.85645187 1.0778004 -2.3948674 -3.837773 5.4337926 -1.9134517 -1.7878807 1.139765 3.9305775 0.1919834 -1.1334949 -1.5348699 2.841287 -1.8319118 -0.10436588 2.4717407 -5.655859 -4.7574077 8.467319 5.8840404 4.8989744 -0.79286003 -3.2694604 -0.14370333 4.0182014 1.1083064 -5.0519276 2.976524 -4.115429 10.356166 -4.9899106 2.7861562 -3.7076855 -3.1914523 1.3492975 -1.4819804 2.6000576 -0.28573745 0.89716166 -4.8703046 -1.7906914 0.4315575 -8.365391 -8.219745 -0.35459888 7.522835 2.5907457 -4.9181066 -6.1952353 -3.0584812 4.400771 -6.1073294 -0.18693647 3.6738183 -1.4144937 7.358654 -6.11226 1.3600309 -0.3563321 4.019452 6.1356883 2.2831683 1.456956 -4.8028274 -3.154237 8.307937 -8.3882885 7.3735256 4.3873444 -3.375077 5.204389 2.8215277 1.9416775 -8.545435 1.064012 8.804157 4.4149947 3.6843007 0.66131854 4.5982924 7.2088842 -4.4926915 -0.015767168 0.33811587 4.073553 3.8684387 -3.2541826 -4.4314203 2.97509 -5.124015 1.220344 1.9158938 -2.4882047 -8.453442 1.2432396 0.9314754 -1.107044 6.3579187 1.4161391 2.576812 -5.4230356 -4.7511206 1.2059875 -5.317368 -2.5441666 -4.1589723 -2.4874167 8.564275 2.5715823 -3.89994 -4.0710287 -1.4459873 1.7216333 3.4639091 -0.2427279 -1.0813671 -2.5874524 0.38330984 4.719681 -2.1849988 4.7489495 0.6569399 2.8306928 -7.5562778 -1.2630113 3.8278806 -1.934963 -2.6915092 -0.1758779 0.20139317 1.701716 5.8254724 2.3564987 3.2523112 -2.7595634 -1.4136978 1.178386 5.148499 -1.0744 0.5146972 2.0564485 4.1615376 -3.945568 4.0588923 4.3349113 3.3109748 3.4353356 0.99808145 -1.2870394 2.4492037 4.2968388 0.48133463 2.3666935 -1.8724997 -2.6118457 3.0684192 2.8549573 0.29937354 -1.5064403 -1.6820117 -1.1032103 3.792131 -8.0377865 -4.3061337 -0.24976662 -1.520473 -5.4100842 0.5526069 -1.446101 0.35011965 -0.14560989 1.6458323 2.5678928 4.927088 -0.6831303 -1.2324753 2.3101163 0.9586725 1.5446852 -0.04795931 -5.1739473 -3.9981933 -4.8126507 -4.8258247 1.9756045 -2.958035 -2.0201786 1.667519 2.9357965 -1.6363151 -3.357199 2.2194767 3.946945 -0.8170264 2.2137132 -1.218074 3.8996193 4.758772 -5.103708 0.41330916 -0.76484853 -4.6613636 -0.42505682 -4.7069206 1.2622017 -8.241194 -3.8822503 0.07440421 -1.5019403 2.9000907 1.8820728 0.180564 -1.9342976 -2.5095332 7.9998937 7.8800354 -2.6355503 0.74831504 0.69422 -1.2656554 -4.398412 -8.428319 -6.631076 -1.1670475 3.3782473 2.0106146 -7.2506332 -5.0935864 -1.5989772 8.180317 3.1286142 -0.6361689 -1.5440351 9.918903 0.39281756 -1.1912261 -7.588488 3.1442838 -3.4600787 1.3666482 4.934691	16beta-hydroxyestrone is a 3-hydroxy steroid that is estrone substituted by a beta-hydroxy group at position 16. It has a role as an estrogen and a human xenobiotic metabolite. It is a 16beta-hydroxy steroid, a 3-hydroxy steroid, a 17-oxo steroid, a member of phenols and a secondary alpha-hydroxy ketone. It derives from an estrone. It derives from a hydride of an estrane.
71296165	-10.8778925 28.903784 11.400097 -13.184606 -16.140018 -63.54984 4.955509 -5.176348 25.697649 14.247946 11.404411 -16.68742 -24.397034 8.980362 8.472431 2.6348488 19.838654 -23.790848 -71.80711 40.872704 -21.867928 -63.30812 -38.463104 -19.982725 -20.786448 10.359919 19.815992 27.5205 4.2349153 -26.976477 13.859654 -23.102234 2.461433 33.61009 46.531586 12.646557 -19.179544 33.561916 0.31446284 5.6173096 -34.662388 21.870815 8.06048 -2.0126803 -14.607181 -0.8159063 -2.9376938 26.259687 -19.587774 59.795906 32.501404 -7.345424 28.976017 14.835748 37.961605 8.64553 -2.0524707 47.241013 -9.140881 -11.351819 25.887606 -27.530334 12.5368395 36.09829 -27.18141 -3.683916 30.626112 11.405096 2.4777653 -21.309784 2.2823937 17.552681 -43.311653 4.3920326 -0.8414166 -15.385234 -47.19641 33.18612 7.45837 15.009306 -39.23996 -28.879757 -16.377382 15.652098 25.898346 -20.75041 25.438831 11.273112 37.766624 -1.3706324 -0.19938919 -3.8069787 -2.0213437 22.179375 -8.448889 11.804761 27.993965 3.8835816 -14.028135 -15.661709 36.683926 -7.4940486 -46.603436 -15.910628 24.322094 4.4449363 -21.778175 9.599519 1.0057248 28.727581 -25.69659 5.6214547 0.66187745 -3.351467 48.717506 -30.203817 -16.948124 25.395882 32.995594 25.219381 18.036823 13.116078 -36.359196 -13.075749 31.407845 -52.606747 47.630005 43.193535 -36.636894 26.948814 1.1986765 27.832064 -61.079334 52.905117 70.24367 1.6164093 6.515623 -8.381931 74.042305 39.595837 -21.910837 -5.3805695 6.2345557 23.341198 66.52666 -46.992287 -24.419806 52.023674 -29.373837 2.6019633 8.48306 21.237925 -42.235687 16.454546 17.328766 13.443721 63.881454 37.499363 61.507515 -17.83535 -59.909645 -7.11884 -33.788376 -4.622023 9.016081 -13.040271 84.6902 22.39354 -43.375378 3.8797493 22.082556 33.52168 31.799545 -8.889837 -15.904407 2.0191648 66.85631 58.711323 -20.136478 -13.155906 -26.25313 -4.094395 -38.437366 17.779821 9.545381 0.8348813 1.2079111 -11.8706255 20.710812 3.2613673 31.297613 23.248869 16.727928 7.4102216 7.4595947 24.158594 24.741087 8.62419 13.328235 3.3158283 -1.3683841 4.827974 20.418215 41.132854 18.534046 -5.391135 8.2939205 -5.6095347 4.5321846 22.4368 18.430351 -6.192051 -20.12785 -5.3802195 -2.421077 24.260056 -17.425364 -6.9380336 24.764206 -9.43421 1.6473826 8.417167 -13.263425 39.80428 -32.723866 -22.15843 -26.775883 28.551538 -1.4765164 27.17992 4.7612295 12.006371 0.078947425 -1.8884511 5.6830196 -2.254558 23.886564 3.4931953 -50.93382 -32.869785 -0.8177883 2.510584 -5.0137405 -9.366318 29.041235 -3.010618 -1.8364034 -16.004961 -18.039715 -2.7937953 23.309416 12.698536 -17.56736 21.165684 12.809941 16.865238 9.310788 -36.435555 -13.368602 12.011663 -19.95989 -26.140232 9.017901 -1.0384734 5.9569726 -10.335118 24.192713 16.246208 38.83018 -19.959618 7.162575 6.231326 -6.1629233 8.855172 49.54581 44.09263 -10.787516 -19.620472 15.660465 18.983414 -8.68063 3.8369193 10.9001255 6.5157332 34.017696 -26.71847 -21.994871 -2.3398752 37.211918 5.9407916 32.739227 -36.59771 66.41691 -16.44153 1.8304431 -65.51034 -12.795308 -15.609135 34.03687 21.550173	Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino heptasaccharide consisting of a chain of four alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->8), (2->3) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-galactosaminyl residue. It has a role as an epitope. It is an amino heptasaccharide and a galactosamine oligosaccharide.
54686805	0.11677581 1.3483042 0.34464565 -2.903291 0.5526895 -3.5657618 -1.9813541 4.3750834 -2.0244446 1.9959416 4.4315224 -6.2753506 1.3477685 2.9322314 1.6783692 -2.9459229 2.1308813 1.2289792 -7.016954 1.3566036 -3.8056965 -5.4670806 0.031205297 -6.046066 0.8698104 2.071363 0.10670242 4.9891667 -3.4798465 -4.3275776 -1.0916947 -3.259615 1.7377682 3.4991326 0.9138913 3.5876215 -0.2979424 5.237041 -0.50003725 2.8547425 -1.8043967 -1.9751667 0.778074 -3.7119386 -2.7952895 -0.17613688 2.7351887 -0.57869065 0.3199107 4.854044 4.3985796 1.1919652 3.2524734 4.038355 0.40370885 -0.3524679 -1.6491029 -3.6270046 -0.52424973 -0.55407625 -2.1606715 -4.658635 0.23079643 3.5978658 1.0023733 -0.27326685 0.8641027 0.5279415 1.352039 1.4180648 1.6681052 -0.38774973 -1.7296033 1.8714943 -1.9871562 -1.9107819 -3.29447 5.495176 3.3021655 2.9977596 -0.96735907 -3.2814596 0.9377133 2.0127044 1.4928606 -0.4322156 1.0103332 0.9066337 6.591111 -3.284178 -0.071963385 0.39708525 1.0356095 0.05795283 0.2942878 0.056082975 1.6233362 0.5229229 -0.61743 1.0714852 0.2119038 -2.164751 -4.472678 -1.6261735 -0.92362744 1.9960603 0.6303945 -2.3263495 2.1765494 2.1938496 -3.6477854 0.29835185 -3.8152664 -0.26058775 2.0849304 -1.0490639 0.84848857 -0.0049912184 2.6266086 5.677885 5.3438315 0.5373212 -3.563912 -2.6796775 3.743282 -6.6751204 4.1599803 5.429019 -0.40295815 3.099092 5.242718 -1.3917755 -4.6161933 2.0629473 6.563809 1.8335147 0.72859216 0.005150631 6.044695 4.2040296 -2.6686008 -0.07930945 -1.5978106 4.273273 6.952706 -7.1683283 -1.464094 2.733978 -4.7396817 0.5525506 3.8292093 -0.68186224 -7.9155116 1.2051296 -3.0122812 1.6163878 4.3945704 3.0444477 4.442484 -4.094857 -4.7058263 0.9314542 -2.3776817 -4.395861 5.544146 -1.9014074 5.7499948 4.10073 -3.0744393 0.42264968 1.4965364 4.178218 2.9902265 0.13115975 -0.19829585 -0.762066 6.400541 2.253716 -4.2230678 -2.163736 3.1788979 -0.33916932 -5.612833 -0.40022984 4.166921 1.1606157 -3.8053656 2.1111605 0.6027872 3.1744843 3.3551142 3.6098423 -0.07354364 0.26833892 -3.0172386 -0.42076817 2.0505087 1.6075118 -0.30340263 -0.96100557 -2.7138226 -3.7861762 1.9186432 2.7139208 -1.053031 -2.0426245 -0.1332157 -0.83254194 1.8548696 2.001801 -1.5516887 1.8426601 2.4920316 -2.7986972 1.9174516 -0.013013808 -2.9135337 0.20652321 1.2430977 -2.5143719 -0.84282494 -0.09223853 -4.617542 0.69302154 -7.638734 0.9451934 1.7595828 -0.911094 -2.1445904 -1.8225241 2.5611231 4.3715005 0.13248354 -3.1903825 -1.2448838 0.17923816 2.8750377 0.8599652 -0.98137116 -1.4163618 0.86375195 -2.4500935 -2.0722458 0.025375549 1.8234994 -0.7964254 2.4465067 -0.04235801 -2.8672218 1.89993 3.4540071 2.7472596 0.12904538 0.22876535 -1.847343 -1.0830778 3.943347 -2.8920965 -2.0406592 -5.1662216 1.4927653 -4.573036 -2.2689066 1.5269474 -1.5417268 0.4030795 -0.51834035 -1.985739 2.239033 1.1763436 -0.00070920587 -2.3349395 1.6344187 5.7229147 4.188429 1.2435596 0.42371094 1.1563133 1.5323571 -1.5572996 -5.5286417 -1.6175246 -2.392991 2.0863297 4.9131675 -0.40439683 1.9942948 -1.1992832 5.6968465 2.109349 3.7234685 1.3959713 4.2443085 -1.341516 1.9483069 -4.2787895 2.9015007 -0.8936824 1.3346578 3.2094772	4-hydroxy-6-(2-oxoheptyl)pyran-2-one is a pyranone that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and 2-oxoheptyl groups respectively. It has a role as a metabolite. It is a polyketide and a member of 2-pyranones.
5281636	-2.434231 1.7989962 -1.1241746 -2.0867803 0.16542907 -7.230759 -5.34806 2.7255876 0.046279848 0.8782261 7.2388325 -8.389603 -0.44262743 11.585636 6.734291 -1.0933733 5.253341 -0.07901232 -10.594675 4.6637087 -3.7611313 -5.1779766 0.6454098 -5.3108754 1.9966141 -0.81428564 -1.4059576 6.659454 -2.791714 -2.2157698 -0.2694626 -0.9946304 4.367258 3.2662325 0.37336102 3.2435265 0.30666658 2.5176404 1.5197663 -1.7302877 -0.7548543 1.7586666 -1.2774246 -7.0315247 3.1854765 -2.2404754 7.1648164 -3.4807885 2.218265 6.4598103 5.364892 -0.8161076 2.440121 3.965714 -1.7022861 1.6923134 -5.4389167 -4.7212524 -3.1493573 -1.164232 -3.0004544 -1.8400115 -2.3415368 1.2461923 -0.7562577 -1.3304611 0.8555738 1.9352187 -0.88309366 4.001166 2.8625572 -1.5038408 -0.50815415 1.4397079 -2.5242386 -4.3484745 -6.4579263 9.982155 6.999579 6.9130216 1.2655624 -4.537216 -0.08297649 0.13554537 1.0949074 -0.57349294 -0.9515077 -2.3529766 8.715836 -3.6239386 -1.139864 -5.975739 -0.726226 -0.18593852 2.3699422 0.28193253 1.5259644 0.35192585 -4.255306 0.5505816 -1.6283473 -6.6878004 -6.49426 -1.3294383 4.47437 2.0474868 0.7877624 -5.229907 2.3308501 -0.95993936 -4.464453 -1.3503299 -2.598043 -0.07473105 6.9007144 -3.824891 1.2995135 -1.4525195 2.5291717 6.7595015 4.2112217 0.3206644 -4.639327 -2.587198 7.263277 -6.214188 4.6567416 4.96108 -4.552026 1.8169985 2.9704828 1.4255587 -6.6330414 0.68634796 9.418559 5.105482 -1.9509101 -3.6169636 2.1842535 7.4882054 -3.3365579 -2.5011208 -1.9746795 5.2349944 9.442677 -4.98757 -0.6619937 0.35850704 -5.178184 0.26289696 7.9388766 -2.689592 -12.381502 2.6276708 -3.7368298 2.305786 5.1382537 0.76771444 0.52658653 -7.627365 -2.438019 0.07778347 -1.6144742 -3.6790993 9.505587 -3.1720762 9.351667 4.5000157 -2.690381 -4.030155 0.6827039 2.444036 5.4705553 -2.3691087 1.7037717 -1.0378772 3.7181964 0.40597367 -3.716415 2.9204676 4.314785 -1.5434669 -7.7044506 -2.9969184 3.345659 -1.964583 -5.720001 3.2798011 -0.5341215 1.0791564 5.138141 -1.833114 0.27863485 0.60849416 -6.1242995 -1.424403 3.2999322 -1.9313583 -2.4498656 -2.0898542 1.4739181 -7.184859 1.6338009 2.7926383 -1.2131871 -0.17374322 -1.4375019 -1.922637 4.190788 2.0274613 -2.6088848 5.1591744 0.22140174 0.008932531 3.9030144 1.6836652 -1.007671 4.5182867 -2.0920186 -3.503486 1.7559185 -7.556521 -5.3433437 -3.1577234 -4.9343276 -1.3850359 7.4250546 -2.6917388 1.8267845 -5.0775013 3.6422884 8.991532 2.4215531 -2.5656593 -4.176096 -0.58153105 -1.7593749 1.4344624 -0.22284408 -2.3631256 1.3246406 -5.4176993 -4.36432 -0.2896458 1.3573505 -1.649781 3.650901 -0.26758417 -3.309358 1.0235792 0.8639181 4.8712726 3.9604807 0.04971399 -3.8687403 -0.66229016 2.4267669 -4.5982823 1.5972497 -6.97132 -0.35882533 -5.0689187 -4.732705 5.1543074 -7.048989 0.046518534 -1.6841226 0.26167813 0.52791 4.929964 4.139008 -3.568401 -0.19016246 9.621303 9.251783 -1.9585454 4.0017815 5.0001235 1.8086023 -1.4904634 -8.105971 -6.4210505 -5.1732974 6.134557 4.753586 -4.1723657 3.2640233 0.10913266 6.8332434 1.58849 0.66766465 0.95412487 6.873922 -2.0969262 2.311587 -3.6977065 1.7405748 -1.9753304 1.9258167 3.8406296	Gentisin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 7 and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
91666444	7.635748 22.847567 4.4920654 -6.6447067 5.7463145 -25.19555 -4.641754 14.118626 2.2998831 15.330962 18.830307 -14.20404 1.2516056 10.863425 7.4172325 -9.190642 10.263717 0.36286286 -36.069454 16.150267 -18.588129 -18.073053 -18.89072 -15.923054 -18.209778 6.5956964 5.7198024 19.805906 -7.4289556 -15.2879305 -0.31883475 -0.468604 2.0236704 16.073574 23.169102 9.164806 4.7691236 18.036213 1.7477832 3.1247265 -11.440542 0.62224424 -5.246349 -7.4965277 -19.091177 1.7000623 7.75556 -0.119778045 -3.001144 9.039371 21.525902 1.06797 12.295083 11.867225 17.240963 -5.1916733 0.8404888 -0.0743099 -7.7527947 -14.345557 5.0411305 -12.398024 10.240755 17.808691 -5.034406 -0.6007465 6.855701 2.1907864 6.4853773 0.7055503 2.9342828 6.985185 -21.557861 8.008125 -0.33222505 3.4456444 -19.276499 11.232715 6.1903944 7.312112 -7.750433 -7.912304 -0.41846603 11.978538 2.3624723 -2.59961 10.01772 4.5822277 17.61725 -11.674207 -3.2698565 -1.6609519 9.40621 3.3957644 -7.3017273 0.029497892 13.500993 -2.201341 4.942476 3.0002024 10.957896 7.83697 -12.766633 -1.6271775 -1.6744457 -1.1294854 0.82860047 0.22563812 7.9021397 22.150087 -18.003738 -5.1630383 -14.336543 -4.860143 12.766427 -2.1620123 -5.627578 4.448626 13.903239 14.583351 19.180492 -2.5981202 -21.825195 0.40456802 14.126022 -25.102169 30.530226 16.792038 -5.3745737 22.692965 13.994759 0.11075027 -18.932547 20.016396 28.199001 -0.8824155 8.353701 -0.038805675 28.445776 18.327036 -0.82800484 -5.465355 5.7514386 16.993036 28.198313 -24.770388 -7.7798457 27.074005 -24.559883 2.58713 14.719635 -0.5868877 -25.51633 4.8926153 -6.590951 4.467606 17.942804 21.792433 26.02507 -12.798475 -15.928389 3.4076197 -21.503412 -9.657799 10.681594 -10.645495 29.938885 14.430925 -15.724249 -2.2043912 5.5995984 13.789135 12.410715 -4.7684994 1.1042671 -4.7574162 26.298399 9.378082 -1.6942738 -2.5290582 2.2303815 -1.858181 -8.179211 -2.7095933 16.040634 1.7232757 -3.6969688 -5.146759 2.252977 -1.4738915 15.901519 12.940508 5.0852737 -5.9493775 -2.6077979 9.953214 5.599973 -3.8775768 -1.1163219 -0.9637284 -5.5083537 -9.419394 11.995596 14.691478 3.2175343 2.7376668 2.9891202 -6.3818154 13.112689 11.558057 4.5602617 6.1436143 3.0529242 2.414198 3.309155 11.26997 -4.0644236 6.0644503 12.967351 -1.8864996 -4.058574 -6.0358057 -9.2515135 8.459512 -18.11107 -8.627155 -7.972139 1.0608982 1.226936 -1.586015 1.6004825 12.810037 -5.5029206 -6.194379 -0.017566442 1.4034024 17.48514 -5.706902 -5.352151 -8.741279 4.3203945 -0.014235266 -1.3784199 -6.183255 10.592566 -0.33427587 -0.12605253 -8.30828 -4.644004 1.0547342 15.867861 9.1685295 5.306246 0.64740914 -1.3100231 6.4062796 6.7074113 -18.996126 -7.974643 -4.74442 -1.9206331 -10.618206 -6.687061 -3.6349573 5.6559844 -3.0495558 12.14047 2.8673253 10.728881 -6.4108205 -1.1945224 5.2773275 12.699353 -2.1427908 20.614588 8.097079 -3.0879908 -10.757303 1.70248 1.0257728 -0.46780533 -3.1210635 -8.930941 2.7415018 13.140748 -7.902788 0.38421804 -7.0060883 10.547069 -3.2479932 14.581789 -4.0329795 14.772272 -5.838698 2.9765408 -15.978954 -3.0914016 9.587923 6.9685445 7.306762	Trans-3-cis-5-octadienoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-3-cis-5-octadienoic acid. It is an unsaturated fatty acyl-CoA, a medium-chain fatty acyl-CoA and a (3E,5Z)-dienoyl-CoA. It is a conjugate acid of a trans-3-cis-5-octadienoyl-CoA(4-).
71296190	-2.726704 20.320553 5.364694 -7.4985847 1.0558146 -46.654186 -8.887252 4.533829 15.000534 8.400991 12.833815 -21.342152 -10.384092 26.457432 18.297167 -3.276771 16.414452 -9.8763 -56.96012 26.242968 -14.251718 -30.419395 -13.1744375 -22.196056 -14.731315 3.8998098 3.323007 24.983675 -2.2466884 -13.126266 2.9867342 -3.519836 11.9166975 18.30923 28.636076 5.3843484 -4.481456 20.549389 4.8878145 -0.7454219 -23.433079 10.044476 -3.473537 -9.1334915 -1.2048343 -3.0303028 10.262914 3.0438235 -1.154866 40.1267 22.868317 -2.9672487 16.654772 7.944104 21.101673 3.325016 -14.86105 8.980739 -8.852631 -2.6243253 0.4216261 -15.074901 -5.1220365 13.1767435 -9.884098 -0.81385154 7.097541 7.4582157 -0.7883459 -8.964822 7.9823384 7.365084 -16.348711 10.9975605 -3.5748484 -15.297422 -38.819355 35.18282 11.760309 15.935339 -10.764283 -19.972263 -7.2323275 4.542588 8.867188 -6.2007756 8.824652 1.106619 26.677992 -14.415079 -2.6545503 -14.0861 -0.17562087 5.1487713 1.0130543 -7.6013575 17.245794 1.6457676 -9.015911 -4.8534837 15.4210415 -11.97342 -31.753344 -5.877152 20.154276 9.277425 -1.882192 -7.1186957 7.4565516 6.0726204 -15.637123 5.03384 -1.027445 -6.0309486 35.834145 -20.2506 -4.7082815 9.813965 21.05858 21.772207 22.637438 1.7813088 -25.191158 -11.993694 21.437338 -44.1105 30.681097 25.033443 -26.14076 13.883952 2.568349 5.7675533 -30.395329 21.478067 49.27715 18.452173 6.2925277 -13.77485 29.041096 31.785915 -15.468252 -0.92267245 2.7759633 12.331299 50.56176 -26.008375 -15.121183 24.743372 -26.181778 6.3601832 28.648556 0.29439282 -34.37314 7.779132 -6.2044773 17.174942 36.204727 16.483446 31.330809 -20.592335 -34.08214 3.0449097 -13.281192 -6.986018 21.68374 -8.556783 60.149326 19.892506 -18.710588 -6.554638 12.716955 21.503473 23.148008 -6.2354054 -0.0070980787 1.8428606 27.76464 18.043709 -13.560845 2.8227336 -7.8666444 -1.4807805 -32.76564 -4.9926167 9.810529 -6.715397 -4.299797 -10.18952 0.40575224 -0.20323649 20.47112 7.904594 7.5152683 10.44465 -8.409135 10.89048 12.904046 0.45390856 1.8368938 -0.35354945 1.843018 -14.058856 12.285615 23.278036 7.5069923 -3.1684937 -6.2736783 -1.8204472 8.314808 16.33811 0.44783622 5.478643 -9.807927 -7.577861 1.3104718 14.604146 -5.6971345 2.396291 9.165126 -15.365217 0.9561234 -12.185973 -14.313058 12.778174 -16.363264 -14.5872965 -5.1573987 2.5358276 9.023393 -1.8474249 9.143286 19.078953 7.9826884 -2.2167943 -11.431035 0.2655359 16.140682 0.8873995 -22.93696 -13.091732 -4.6749263 -12.5418215 -8.169032 -0.3678722 16.385546 0.17813241 4.7587795 -11.012683 -9.37322 0.098523825 7.761979 15.585494 -6.2654915 9.284979 3.5667255 12.979325 6.383471 -31.825762 -8.453331 -4.625211 -12.673253 -17.958418 -3.5699956 3.25354 -9.497499 -5.448075 9.545416 6.589248 12.849398 4.521243 5.08484 -3.3768215 2.539514 19.174826 36.754047 20.098457 3.2363906 -3.1590466 12.869952 8.424759 -11.436388 -16.169676 -4.7342553 9.488604 21.253166 -19.197601 -0.3471585 -12.042494 28.03009 7.81775 7.946965 -7.054534 38.177048 -4.9924145 11.4823265 -28.325071 2.072789 -11.754767 16.873978 13.693869	Cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside) is an anthocyanin cation found in the leaves and stems of Arabidopsis thaliana. It has a role as a metabolite. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-).
91972218	4.1278744 21.07969 3.7269106 -6.7707825 7.816507 -26.945099 -4.4877677 15.92848 4.753027 13.257284 15.1672125 -15.086969 -0.39890435 12.477194 8.263199 -8.200748 9.185226 -0.749652 -34.720917 15.726398 -20.442507 -18.600294 -19.021038 -17.510708 -14.839402 6.206168 4.0994897 18.83867 -7.856864 -14.151412 -1.3664649 -0.08551209 5.1172156 15.8221 17.186392 8.327394 5.626255 17.848137 0.614696 2.1032784 -13.641407 2.5954256 -3.473753 -9.70431 -19.021622 -1.2339144 10.674826 -1.0927842 -2.321904 11.4959755 21.172714 -0.27089468 11.881636 11.66835 16.251495 -3.9468393 0.47883028 -2.6672673 -9.535403 -12.639988 3.3276186 -11.521604 11.037926 15.603695 -5.7200227 -0.8845736 5.062786 1.6597327 4.6307673 5.696838 1.3732011 9.363893 -20.65854 9.326865 -1.3916264 1.0541637 -19.344326 11.438788 7.2755346 8.719145 -6.458881 -10.783903 -0.5419715 7.5952277 1.1979555 -2.8288803 12.781561 5.3410378 17.609724 -10.550761 -4.995544 -4.7285995 6.6628914 4.0149574 -5.4491553 -0.6184546 14.277787 -2.376944 2.100099 2.2312298 9.153272 6.8757186 -13.672614 -3.2562852 1.7447116 -2.2715378 1.6126949 -2.2119853 8.03381 20.574091 -18.138405 -6.5392985 -12.731456 -3.0093882 15.81076 -4.8376145 -0.3346458 1.1166779 12.372423 14.839577 16.34942 -1.5410761 -26.960758 -1.2535547 14.084433 -22.37775 28.419226 16.354824 -3.846866 19.781525 13.65561 2.2179112 -19.788023 18.346281 29.127617 2.3082588 5.9847016 -1.4784786 27.160618 18.095175 -2.244245 -5.416078 4.6342425 17.651764 30.32023 -24.322895 -6.990077 24.881996 -26.11867 5.592345 20.417871 -1.9534906 -27.778833 4.4162974 -8.8364525 6.580486 21.200134 20.086233 22.962212 -15.280411 -14.248169 0.6278126 -22.424307 -10.402757 10.321584 -12.022232 33.79049 11.721171 -15.590955 -4.527775 6.205645 10.638661 15.3206005 -6.9746795 2.9240673 -7.9490213 25.309654 8.443987 -4.2537494 -2.5158246 5.069432 -3.5491197 -9.52985 -2.6263223 17.225393 1.5994806 -3.955898 -3.530417 1.2513684 -1.6986074 18.79728 9.611293 3.578212 -5.9356847 -7.5035872 7.079869 3.841361 -3.5639699 -3.3526313 -3.2180412 -7.558748 -14.288067 12.89837 16.38937 2.1156876 3.3876228 2.2288132 -4.1265597 14.080713 14.222837 4.7749467 7.7119713 0.52630574 4.052061 2.9458158 12.483561 -7.138955 9.795384 12.086839 -2.7358663 -2.5163326 -12.799022 -10.403238 7.1101184 -17.699873 -10.021043 -2.8913503 1.4159695 1.5798106 -4.554225 0.5550365 15.539476 -5.9849315 -5.8974905 -2.4212883 2.3515198 16.021246 -3.1936123 -2.131452 -5.522003 6.3148904 -1.1062158 -3.2119384 -4.7676167 12.009992 -4.2589703 2.1284568 -9.127722 -4.7615285 -0.99354696 14.560562 10.922404 5.9504895 0.53227526 -4.3952637 8.072129 5.513614 -21.80656 -5.069869 -5.2376957 -3.5966237 -10.60181 -6.872966 -0.5065009 2.8687365 -4.5379353 8.227132 3.4632366 8.489997 -4.486563 0.5000867 5.9660106 13.011773 1.0210326 25.828283 3.8771155 -2.3097293 -10.71918 -0.79680145 2.4452486 -0.53048116 -9.490948 -9.492368 3.1104097 13.899724 -11.798261 1.9723428 -6.6795964 11.38907 -5.8601775 14.364569 -4.277217 16.751984 -6.2218924 2.880848 -18.297798 -1.5292228 7.173055 7.20826 8.540218	3-(m-hydroxyphenyl)propanoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(3-hydroxyphenyl)propanoic acid. It derives from a 3-(3-hydroxyphenyl)propanoic acid. It is a conjugate acid of a 3-(m-hydroxyphenyl)propanoyl-CoA(4-).
448222	0.5951761 7.7041645 0.5584179 -3.6520653 3.514921 -11.555584 -6.0774803 5.7785883 4.4724693 4.796397 4.6314664 -9.13183 -3.4717584 7.043052 4.2397532 -2.4062471 2.2468061 -2.7512178 -15.157889 4.727301 -7.4793906 -5.6903334 -9.7091675 -4.198242 -5.750621 1.4481493 -0.973554 4.666885 0.7524826 -7.18258 3.281644 1.5975796 2.2951262 4.5646567 9.569701 0.8901328 0.88419974 5.9266257 4.5636606 -1.9013853 -5.621 0.49361476 -2.3061757 -0.98557204 -4.8220906 -1.0104781 1.5801706 1.2339888 0.89954686 7.4153533 6.0002832 -1.6672373 4.4590874 3.8082538 5.976214 -1.3663455 -0.04595831 -1.2804912 -3.4091265 -4.052134 0.29371288 -3.2752092 3.9140043 1.5804735 -4.773117 -0.0010247305 1.6601125 2.3827462 -1.091274 2.1783476 -0.06946017 0.12374112 -7.244758 0.7315461 -2.1837099 0.27961904 -7.3385525 5.6850777 3.134669 4.0343537 -3.3639708 -4.5185227 0.7928936 6.92241 1.2611748 -0.5256466 5.2580633 1.1027277 5.4276466 -5.9058423 -1.5660471 -2.4832096 0.55509895 0.1342761 -1.4332372 -1.2558354 2.7047794 0.40376803 -0.7192305 -1.3264565 1.0681803 -0.61317074 -6.9776483 1.2804435 4.9175973 -0.36356932 2.494363 -0.40162688 0.47610143 6.328122 -6.553822 0.004918769 -2.1738706 -3.2337766 8.965983 -4.085353 0.75972515 4.195183 8.867042 6.7100883 7.8463893 -1.987942 -10.489957 -0.8318644 7.34001 -7.9079957 14.640667 4.4417553 -3.2696676 7.22414 3.2797046 2.0848265 -8.210886 9.670863 13.644792 2.2203946 2.17445 -2.187745 10.820515 9.163415 0.8342928 -3.4357352 4.1877985 6.108268 10.12043 -5.994019 -4.237042 10.515682 -11.702133 0.37562767 7.425858 -0.40060496 -10.314617 0.8032887 -2.5626426 0.058493845 9.8385725 5.447231 8.464135 -5.7229595 -5.2963 -1.1787798 -9.232575 -4.266518 3.0520134 -6.7591977 16.777681 5.3014917 -3.7881577 -1.972587 1.2364672 -0.72688806 7.622426 -3.8527093 2.8936293 -1.4929726 3.814428 1.5825826 0.43711 0.7384026 -0.73161113 -0.14760023 -1.1152835 -2.9584227 7.2760124 -2.1699843 -1.8676176 -2.273616 -0.96521413 -2.65865 10.343121 -0.2663952 -0.68515366 -0.22514759 -3.2879906 1.1107501 -2.145457 -3.3453197 0.8396062 -1.4913504 2.6410582 -4.2554507 4.0575094 7.627427 0.3477885 1.6093954 1.9975152 -3.5359828 5.2577972 5.318161 1.1881133 3.9412243 0.80921304 5.852619 0.8216987 8.024489 1.440327 3.765135 -0.7328386 -2.6672428 0.5187363 -11.168311 -4.871975 1.5356685 -5.006402 -4.629371 -0.5934098 -3.7617073 2.6265123 -3.5820675 -1.7265077 3.9220397 -0.98423594 -1.1755518 -0.34650603 3.0614505 6.13848 0.087210536 -0.29854652 -2.1250906 1.2938633 -4.969654 -4.263806 0.33122817 3.166993 -0.43577138 2.603064 -3.672589 -2.2699523 -2.6306753 5.909466 4.385145 3.3865902 0.87775123 0.6043761 5.4030614 0.793179 -9.931423 -2.7807074 -3.0150597 -3.3642385 -2.6517432 -1.3159667 3.469603 -0.798895 -1.4452046 1.2277782 3.5156283 2.1840963 1.4981545 0.13892332 2.360745 4.437413 1.4044275 11.024491 -0.8272218 2.684434 -2.0271056 -0.058304876 2.3428574 0.021907426 -3.2349844 1.3573385 0.81393886 4.255902 -6.0226374 -1.6087087 -4.6095543 2.9447768 -3.3121605 4.8443437 -0.31551117 7.2420783 -3.3825452 0.3332324 -7.47866 0.049980395 0.7684988 -0.09995872 1.2225676	N-ethyl-5'-carboxamidoadenosine is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by an N-ethylcarboxamido group. It has a role as an adenosine A1 receptor agonist, an adenosine A2A receptor agonist, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an antineoplastic agent and a vasodilator agent. It is a member of adenosines and a monocarboxylic acid amide. It derives from an adenosine.
40579073	6.0888853 5.3894835 -2.6905417 -4.6668434 -4.8922887 -9.028189 -5.744615 0.39234132 0.950584 9.776261 6.2668185 -9.386588 -1.418258 10.194171 2.2101548 1.0416193 7.9258194 -3.4375489 -9.333127 7.2998033 -10.414194 -9.830681 -10.313288 -4.31547 -10.404996 4.023203 1.8407465 17.136143 -2.3625345 -7.4266143 1.321653 1.8211284 -2.0916898 7.7517595 12.430478 1.3388144 -3.2094922 5.518503 -7.506334 2.956879 -5.9755106 1.0189843 11.5248785 -0.1853323 -3.3204226 -4.192809 3.6764889 -1.136152 -2.7155468 7.900099 6.917309 -3.6186457 6.201401 -1.0712128 4.2051425 5.5697656 2.0567107 7.152801 -0.4482133 -0.7590846 5.8217545 -10.607967 -2.458155 12.880454 -4.423569 -1.3743447 3.379795 4.7345786 2.474552 -3.3295171 -4.3568306 4.0619707 -6.884088 -0.8892249 3.519028 -6.737625 -3.3648703 9.859212 3.6024437 5.1493893 -4.7478046 -1.4417413 -0.96907413 9.489827 4.1568985 -9.404779 5.0041575 -3.6516886 15.281344 -5.5527973 4.1379576 -1.8550867 -2.8658988 2.8682725 -2.5560737 6.3673077 -2.4037197 1.0598085 -5.2341156 -0.38028136 1.2367657 -8.4993305 -9.890689 0.18740839 4.544047 4.398981 -9.663778 -6.614508 -6.599777 8.859851 -9.580206 1.5902318 3.0399635 0.194374 6.0390286 -6.772353 -0.3280412 1.0819136 6.9070206 10.05102 5.102685 4.371183 -4.5292883 -2.1763341 7.196389 -12.055204 11.973016 7.1345325 -6.6613936 7.808042 7.6171484 1.5825862 -10.751918 2.322037 9.277194 1.7946475 5.3926992 4.990756 11.76411 6.0858116 -8.02198 1.8059429 1.2580897 6.359077 2.4035866 -8.7238 -6.834755 5.911566 -5.9641876 1.5518428 -3.969799 -4.4385448 -7.777189 3.8697376 5.244801 -2.966205 7.400017 5.9602523 7.777895 -2.891577 -8.400841 2.3492777 -6.8241067 -6.5935183 -11.693335 -3.4983923 9.412162 2.6398232 -5.4998903 -2.3294823 -1.5707511 5.819933 0.8902132 2.911655 -3.459121 -4.1510324 2.662091 11.682088 -5.8223233 -1.6423211 -1.2956679 6.740485 -8.4606905 -0.022455517 7.7037215 1.868722 -1.8602625 -0.28900477 4.4486723 6.203922 8.462518 9.671907 5.584494 -7.7010655 1.641937 2.2083087 7.7038064 1.8188666 3.3611379 3.4954152 2.625899 -0.05584392 8.039554 8.975201 4.504475 4.7276278 4.074839 -0.89972126 2.76657 6.522605 0.13077378 -2.8237736 -6.223868 -6.918596 1.9539769 3.7175534 0.008728772 -4.264487 0.5526165 -0.6480219 4.42448 -5.207852 -5.378937 1.5684445 -2.3840942 -7.370139 -6.0866246 2.4952629 -2.2990036 8.590843 -0.19492075 -0.50019026 3.6418006 -2.338869 4.0088844 3.0446708 5.611321 0.82875925 -0.49389535 -8.690829 -7.0133243 -1.3092917 -2.9750423 2.0104637 -4.6878405 -0.25517455 -1.528174 3.9467618 -3.5573947 -5.8741465 4.898279 2.0475342 -2.5478728 4.5836263 -0.72676635 7.6484933 7.0714755 -4.8563523 0.485044 3.8009734 -6.2721114 1.344932 -5.3742204 -0.21413094 -4.799942 -2.8432908 3.5261095 -3.1542473 6.2612357 -2.3604405 -2.5036643 -3.1859624 -4.3963823 7.941301 9.123279 -1.6675838 -1.5077298 -2.5359836 -1.3419828 -8.320744 -11.2178755 -2.647294 1.23764 1.4038281 3.3981266 -8.170294 -11.95131 -1.9698671 11.011097 4.939074 4.6974726 -0.9040674 13.15733 -2.0797176 -5.4239087 -13.581508 1.2944187 -3.6567 2.8050485 5.686099	(25R)-3beta-hydroxycholest-5-en-26-oic acid is a 3beta-hydroxycholest-5-en-26-oic acid in which the stereocentre at position 25 has R-configuration. It derives from a (25R)-3beta-hydroxycholest-5-en-26-al. It is a conjugate acid of a (25R)-3beta-hydroxycholest-5-en-26-oate.
53493727	-1.5766491 4.698768 -2.385272 -3.4701533 -0.7943949 -5.717623 -7.768333 3.6307573 -2.0868795 1.6885177 7.870038 -8.741916 1.0155599 13.233648 5.946249 -2.872115 4.360974 -0.12160461 -11.04038 5.059264 -3.6771429 -3.2997725 1.3304884 -4.8534474 0.8320725 -0.541901 -2.596037 8.187675 -3.2433941 -5.556184 -0.51864374 0.0074021406 3.724771 4.954003 -0.72318816 6.2468896 1.2224866 2.6119633 0.4812878 -2.0351653 -1.152254 3.6023474 1.2798901 -8.585582 0.9220959 -3.7609231 9.613691 -5.2944403 2.6184657 5.310116 7.248694 -2.2131 3.1593456 4.1216927 -2.0065424 0.29711613 -4.486811 -6.5167685 -5.02182 -0.18467082 -2.4342833 -1.3976433 -2.543937 1.4602444 -0.7002126 0.5248153 -0.41556206 2.3423953 -1.2286351 3.9350212 2.9355447 0.89579284 -1.6380128 -0.2474481 -2.6263578 -2.3099878 -6.6879163 10.088003 8.140834 8.930926 2.3014927 -3.5708456 2.6339447 0.41189212 -0.93618745 -0.80489 0.8556284 -4.2711368 9.890834 -3.9452193 -3.390233 -6.6905613 -0.21417598 -0.434483 2.677453 1.7778459 1.085757 1.8146003 -4.6960382 0.6925045 -4.1622047 -8.098374 -5.5978875 -1.563006 3.9469357 2.1184654 0.51895523 -7.4354534 3.0107222 0.90682495 -3.5730708 -3.2186718 -3.7834067 -2.3776696 6.68443 -3.6027415 2.9157434 -0.5125687 1.5718589 5.8652244 3.9633236 -0.114636414 -3.43482 -2.737112 8.884526 -8.122304 5.284441 4.3950467 -2.0598354 1.4424433 4.9399295 1.4688097 -8.455243 0.40092754 8.7068615 5.5514765 -2.0882306 -3.2004194 1.6664456 8.9925995 -3.9678063 -1.5717158 -4.08801 3.5435839 11.44416 -7.8072295 -1.6698347 0.18242325 -6.920841 1.3497382 9.739266 -5.621085 -15.625013 3.0466309 -2.4436076 0.79211307 3.8856246 0.5082625 0.089182705 -9.748667 -1.7053207 -0.26628843 -4.2370424 -2.8496509 9.235569 -3.0845048 9.252704 6.108491 -2.9210968 -3.4404297 0.42248315 0.41671845 6.320177 -1.5995449 3.0176415 -4.501431 5.4119654 1.7746674 -4.20669 1.9814239 6.8268657 0.7986474 -6.853054 -2.8508794 2.975192 -0.16846327 -8.996127 5.4332604 -1.275738 1.0458136 4.9545455 -2.3018126 -0.55044615 -1.5541456 -6.5580354 -4.379125 2.0561676 -2.2835994 -1.8048024 -0.9581123 1.7174284 -8.334053 1.2392772 2.617995 -1.4048731 1.5446587 -1.183663 -3.3251455 6.0584087 2.9128518 -2.013995 8.949544 1.3380728 1.9893155 4.4533577 1.0973798 -1.2476758 6.8511944 -0.87173533 -3.9776266 2.5982976 -10.035059 -7.65323 -4.0588007 -7.333596 -0.3587914 9.7123575 -4.3354807 2.3347325 -6.8059506 4.5322075 13.022684 4.1594176 -4.55794 -3.9150126 -0.8624062 -3.198462 0.96396244 1.7788193 -2.1548207 0.4052651 -6.7334123 -6.165074 0.37325066 -1.3503708 -3.7273455 5.7585196 -0.20651183 -5.5696673 1.1877049 -0.076770894 7.1689844 7.135253 -1.9212794 -3.95273 -0.12120721 3.4761853 -2.9257836 0.80889523 -9.167865 -0.57155156 -3.509036 -7.232131 6.0571084 -8.7793045 -0.07471008 -2.8882449 -0.19648759 -1.2632909 6.1787124 3.0782063 -3.7172506 0.9864239 9.683063 11.173638 -5.2874327 4.953952 6.6717763 2.2894602 -1.5167862 -9.957784 -8.307325 -6.612853 9.3945 5.4364653 -3.6894891 4.4456835 -0.36406463 7.284408 1.1536211 0.02932369 1.8800653 7.670835 -4.3309383 2.6590884 -5.212715 0.6975347 0.42093676 -0.82956105 6.1902637	Nigerapyrone A is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 4,6-dimethylbiphenyl-2-yl group at position 6. It has been isolated from an endophytic fungus, Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of 2-pyranones and a ring assembly.
533848	-0.38558155 0.5832373 -1.0822521 -1.4158422 -0.09420301 -1.3423233 -1.6138448 1.2707465 -0.7251952 2.1663136 1.1180722 -1.3747072 0.49655023 0.6461707 0.056358248 -0.703191 0.6159257 -0.59033275 -3.8787603 -1.5195873 0.40922758 -1.5416106 -1.6631544 -2.5726812 -0.48988295 -0.6919441 0.11098688 3.6569724 -0.6248138 -1.6033325 0.24124236 -0.21227631 0.49170884 0.67793703 2.2993982 1.2183695 -0.88512003 1.3263268 0.5687134 -0.31723037 1.7125138 -0.4207058 -0.61980885 -1.5815612 -2.1877613 0.5934319 -0.41289598 1.0439745 0.5075165 2.2251184 0.88695276 -1.1229974 1.73559 2.0849247 0.71947503 -0.8183991 0.37364265 -1.0654513 -0.4513186 -3.198855 0.5312592 -0.48213732 1.987306 2.7803268 -1.7812595 1.2062932 1.1206335 -0.54311824 0.76812434 0.78095794 1.453798 1.3762982 -3.3432174 0.5188163 -0.8780898 0.17786297 -1.829356 1.3229 1.5875514 -0.51909965 -2.3068402 0.13206093 -1.1457443 2.2493527 1.0501969 -0.6067121 0.509961 -0.7442277 2.2200813 -0.41666877 -0.99460006 0.5850793 1.2967423 0.5195427 -0.8028858 -0.32928193 1.0103304 -0.16345066 1.4044869 0.032010138 1.1448581 0.09468932 -1.2726446 -0.5093033 -0.61862963 0.69071555 0.23196296 -0.2430738 1.4037702 1.1341463 -1.4049406 0.04977163 -3.0944679 -1.1206517 0.06970153 -2.059198 -0.38218194 1.4994978 1.3954136 2.937733 1.6012152 0.88170755 1.6985531 1.1970189 -0.12497322 -3.7013583 2.5321474 2.5800104 -0.67986953 2.358587 2.0919166 -0.3281994 -2.320251 2.4793296 2.4340417 -0.44567722 -0.81872755 1.558322 5.498405 2.9592078 -1.8785915 -0.4283017 -0.49771756 2.112746 2.033592 -5.6683087 -1.6857702 2.2158093 -4.677585 0.7038117 -0.87670165 0.26029158 -3.1442773 2.0419786 0.82015944 0.22484688 2.4857118 2.8807857 3.9814196 -1.7744718 -3.517189 0.5663045 -1.2784007 -2.7761536 0.4892159 -0.4360273 1.2459425 2.556878 -1.9126328 0.6625842 1.4691861 3.06252 0.30185658 0.6462892 -1.1281071 -1.2939188 3.6733077 3.0874424 -2.4747572 -2.4716494 0.17303559 0.03149447 -2.2186122 -0.9418361 2.701786 1.2710825 -1.1391377 -0.42466205 0.45407993 0.30594465 1.5710914 3.1711314 0.8859349 -1.0184745 0.10413924 0.97407526 1.4316154 0.813829 1.1354512 1.1409932 -0.27676028 -0.39746872 1.1045214 1.3249109 -0.16920607 -0.36472857 0.42293218 -1.0358212 0.30138883 0.07982664 -1.7929418 1.0256013 0.03970447 -2.4272118 0.9365468 0.44113111 0.7213397 -0.88801676 0.82491827 -0.2115336 0.09876368 2.0133524 -1.0993469 1.6618311 -3.1930754 0.8108155 -1.7134554 0.37059063 -0.57539034 0.820894 0.04894732 0.996179 -1.4530783 -1.1695918 0.9125203 1.0829042 1.1127237 -1.200293 -1.3523324 -2.0062218 -0.39553407 1.6383077 0.72537196 0.16684565 -0.021546438 0.5840962 0.20491402 0.1426362 -1.0290905 1.8232763 1.0490156 0.010899803 -0.065294765 0.77195245 0.53984606 -1.245023 0.98334557 -2.5752225 -0.06790302 -0.42617202 -0.32892215 -2.3911905 -1.5568268 -0.26227802 0.5169741 1.5864537 1.5743043 1.5603702 1.5462223 -0.047654316 -1.5754125 -0.5165882 0.7355644 1.2079192 0.51660657 1.1775964 -0.3042072 0.3403741 0.9371441 0.21892877 -2.979815 1.3707755 -1.2943126 -0.95445824 2.1330078 -1.3260542 0.119939715 0.35487974 2.2945704 1.5145199 2.7916865 0.39071453 2.0734313 0.02498357 -0.3081403 -2.901394 0.37804428 1.0515131 -0.05207278 1.1182135	4-methyl-3-penten-1-amine is an alkylamine that is pent-3-en-1-amine substituted by a methyl group ay position 4. It has a role as a metabolite. It is an alkylamine and an olefinic compound.
98491	-1.7687582 5.6906967 -3.082324 -2.6570847 1.9647427 -6.0173364 -8.940363 1.9164289 -4.8992176 0.5552745 6.4038143 -4.311618 1.470192 3.7869349 2.1812677 0.7847902 1.728928 2.0139575 -8.950495 3.6637661 -4.525741 -0.9055723 1.5800872 -6.3294616 1.2883294 -0.28519058 -2.5049956 7.6545467 -0.98931617 -4.178937 -2.944901 -2.904623 5.3587346 3.8137817 -0.77641696 5.597398 4.022771 0.97477984 1.0352238 -0.23873821 -3.0847528 0.123318344 2.3430834 -5.199976 -2.093198 -3.507327 7.152052 -6.4991007 -2.9684792 1.5517558 5.4412274 1.4794472 5.227609 2.2440143 -0.19106033 0.6597276 -5.594673 -5.6234913 -4.8794045 0.9630084 -0.2822039 1.018055 -0.19954363 2.389997 -1.1144804 2.727903 -0.19464019 0.6766303 -1.3615893 2.3426476 1.369574 4.554844 0.42448986 0.6520006 -2.2734194 -0.839577 -1.8732346 3.5126138 6.6012096 6.371915 3.2571387 -3.2857537 1.3208674 -1.892894 -2.4947312 -2.0349243 0.44495174 0.007756144 6.6985993 -0.29281154 -0.9161367 -6.4051867 0.9761878 2.8989675 0.610309 1.8429105 -2.1579902 -0.087315775 -7.69025 -0.20235604 -0.5827031 -2.1394506 -5.289159 -2.9789925 2.4229949 1.4932126 -0.15738021 -3.1606214 1.0759836 3.3622909 -1.1123741 -6.023717 -4.0981064 -4.019665 3.6173737 -2.526716 4.8995237 2.9470754 -1.7832903 3.5566986 0.59682965 -5.2153535 -2.488686 -1.670618 5.6172915 -3.363559 3.2245736 3.903607 0.99650973 1.4490662 4.5664907 -1.1487176 -7.5383105 4.0302067 4.119674 3.3862998 -2.9056718 -3.6105003 0.5668532 2.3724792 0.3653529 0.33124116 1.0963405 0.6870583 6.1217732 -7.977924 -2.3555605 3.255983 -5.7036448 0.8878124 6.453386 -4.451173 -6.776432 1.1834021 1.0669801 -0.31211483 3.6282907 -1.3299918 -1.6755604 -5.108439 0.45986402 -1.6953491 -3.3713286 -2.1823452 3.7120762 -3.5214996 10.539589 4.290245 -4.140302 -2.619979 -1.8371489 -2.2749166 5.5921865 -1.455607 3.7573795 -4.5894747 3.332224 -4.0053153 -4.9210534 -0.1996429 7.518551 0.809186 -4.4686813 -2.6377358 4.1510625 1.7770785 -8.180706 2.1970587 -2.6727428 -0.55678374 9.095848 -1.5143229 -1.1045898 -2.2361991 -5.061067 -1.9229374 4.3834734 -2.5605624 -1.3183249 -1.854687 1.56271 -9.589816 2.1023245 1.4854999 2.2924535 1.283098 0.09855099 -2.2083733 5.9387016 0.99726003 -4.0834804 7.8251743 4.4060316 0.05853408 5.7248726 0.89833146 -3.0297532 0.7464462 -1.1038823 -1.71738 4.779137 -7.88423 -6.7697453 -3.062056 -4.7836146 2.5203135 4.8909307 -6.0309486 2.9674237 -2.3569617 3.6484675 7.995593 2.9090295 -1.9148417 -2.0855942 0.89227253 -1.1863983 0.58245313 -0.86261845 1.2833359 -0.21003583 -4.317532 -1.337867 3.0059228 -4.6592793 -2.660788 5.347688 1.5773798 -5.698212 2.151433 1.6311847 5.4782805 3.8438344 -2.467778 -5.338719 -1.5865895 3.5905893 0.11916763 0.630695 -6.180584 -1.2337257 0.05902487 -4.023192 3.182305 -6.191586 -2.204552 -1.613118 1.0281816 0.56774133 3.5948098 1.4202949 -3.142292 1.3596466 6.6392674 8.721952 -5.889329 2.3609822 6.959988 -2.1058025 0.5910913 -8.021112 -6.2698326 -3.8793187 5.832403 -0.57005733 0.61464196 4.183088 -1.9137065 2.2405958 -1.581079 1.3045557 4.486736 2.3879263 -3.9643726 4.006698 0.14334074 2.254526 3.540102 1.0119838 3.2339594	1-chloro-2,2-bis(4'-chlorophenyl)ethylene is a chlorophenylethylene that is chloroethene in which the methylene hydrogens are replaced by 4-chlorophenyl groups. It has a role as an environmental contaminant. It is a member of monochlorobenzenes and a chlorophenylethylene.
136234289	-1.3994122 8.894061 -3.1950254 -4.23945 -0.5316274 -9.577585 -4.8003216 6.760495 -3.1966136 2.629094 5.292362 -8.431795 0.53819895 3.8706944 -1.3051034 -4.159514 1.0096387 2.0083961 -10.836006 4.731604 -10.622821 -6.6360116 -5.9713225 -9.888365 -3.2838514 2.799117 2.810528 5.4479756 -2.3119342 -8.004431 -1.6460278 -5.9180174 5.145989 9.63835 4.9096127 7.139158 0.32209194 4.2951217 0.18118528 4.111669 -0.7731456 0.079580724 -2.3588061 -3.3228848 -6.4940777 -0.61352265 4.472085 1.689271 -2.4983518 5.4525537 8.8369055 -0.39325324 4.133687 7.8102303 2.5901403 -4.0819197 2.9334505 -5.0260787 -6.298816 -0.038360685 0.5125978 1.0503684 2.851455 2.2442775 -4.93091 2.6521409 3.493013 5.730127 -0.12959385 -0.60285854 2.7563062 4.99669 -9.314633 -3.4462602 -4.984545 -1.5054528 -6.7516646 4.1656246 7.1869574 8.209008 -3.1563442 -10.457449 0.028665371 5.9107494 0.78351885 -2.7764554 2.0421984 4.4402866 5.632373 -2.5483077 -2.6187172 -1.5630281 -1.04 3.9297893 -3.9734564 4.5200143 1.5209556 -4.631559 -6.3234353 1.0582217 -0.3958727 -2.8247826 -10.197229 -4.6903143 5.400892 -2.4080858 1.8303069 -3.1983361 -0.5503694 7.5300584 -6.521074 -5.862439 -7.182068 -1.1717033 10.409391 -5.21078 6.3958063 1.5925863 4.3166203 9.400253 6.1744533 -3.7443912 -11.3907385 -4.916183 9.838451 -6.832135 13.961561 8.247095 -0.10669685 7.0736704 10.875902 -0.9854658 -12.115249 6.7637043 12.275815 1.4758979 0.2384597 -4.716175 11.620826 7.6258764 0.193694 -6.732704 2.5465918 11.852835 10.794802 -5.0993443 -2.5044017 8.31583 -8.268074 1.0869509 6.618203 0.25661635 -17.166306 -0.53044116 -1.4260619 -4.020618 13.37048 1.0790839 4.165182 -8.953736 -7.4272537 -0.22569492 -10.203913 -6.137988 6.522017 -11.068567 11.990671 7.3089647 -6.4332795 -2.6243715 -3.6588209 -2.3052719 7.27032 -3.6843734 4.4300256 -4.427611 7.3754435 6.3172865 -3.0071018 -2.3557737 8.066608 -2.9036338 -3.7945716 0.94947445 8.360582 -3.2718604 -4.863064 4.472091 4.1488333 1.6230738 13.378295 4.983656 -1.1700782 -3.5785077 -10.523245 1.687339 4.126767 1.3894787 -0.26525587 -3.5600948 -2.838761 -10.839756 5.1300025 8.774093 0.6906368 2.1882236 4.7941995 -1.6830895 7.116332 4.4605317 -0.08981056 8.383516 4.351615 1.9479218 10.648513 3.109778 -3.29295 0.7430295 -2.2386916 -0.98133725 3.8435912 -11.04068 -10.226083 -0.88336134 -13.526043 -2.3854065 5.059262 -5.355146 -2.7324674 -2.3442936 -4.0324426 6.4471374 -4.2374687 -3.205037 0.9151108 1.6922468 5.301956 -0.14995728 5.07427 1.0462224 6.903743 -7.4514103 -5.890309 -2.0657332 0.7541349 -6.0587354 5.192189 1.8425568 -2.8757236 4.798917 11.547511 5.3378677 2.9633658 6.0795054 -6.633862 2.327102 8.772121 -9.5913315 1.4386699 -6.613612 -0.23112825 -6.9024773 -6.417206 3.7532492 -7.485415 1.742852 0.29144594 2.787681 7.1213202 1.1632067 -0.16761869 2.7299688 4.7750044 8.31158 10.836715 -4.966577 5.988263 2.0449548 -1.7877004 -2.0900013 -9.082327 -6.292264 -3.1685913 4.4257064 8.315452 -4.8846755 0.124963105 -0.4362286 6.4307528 -4.4211764 7.665574 -1.8331385 10.408691 -5.0624356 -0.62551266 -7.724081 2.1873598 -0.90384483 3.323433 4.2870517	5,6,7,8-tetrahydrofolate(2-) is a dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of 5,6,7,8-tetrahydrofolic acid; major structure at pH 7.3 It is a tetrahydrofolate and a dicarboxylic acid dianion. It is a conjugate base of a 5,6,7,8-tetrahydrofolic acid.
5460653	0.14109792 0.1900791 0.06657653 0.035654116 -0.14487976 -0.35580537 -0.23076773 -0.15306805 -0.03356518 -0.016302502 0.5364467 -0.42577088 -0.17522705 0.14239627 0.08904841 0.003479809 -0.13917269 0.035624392 -0.045189288 0.062463567 -0.28455177 0.114437364 0.14207545 -0.024268081 0.018610524 0.18692839 -0.099267535 -0.024958907 0.06646575 -0.06533264 -0.041113663 -0.2741734 0.20285806 0.103794806 0.12722753 0.01887321 -0.027787723 -0.05038096 0.024561053 0.3760004 -0.25985074 -0.14645657 -0.18609528 0.0054531964 0.21246757 0.3421825 0.26868397 -0.28274077 -0.20800328 -0.16784936 0.19753994 0.032891437 0.14765842 0.15487301 0.103647955 0.09002741 0.11266643 0.1046907 -0.4442436 -0.028713362 0.12516679 -0.095129386 -0.033780206 -0.1099961 -0.21228425 -0.14572152 0.095555805 0.38463044 -0.29293272 -0.14556521 0.21886535 -0.07449199 -0.19624715 -0.20394082 -0.27083546 -0.11983203 -0.034182064 -0.057569284 0.23106238 0.27078342 0.0067237867 -0.21041583 -0.43884173 0.08198215 -0.101554975 -0.17143226 -0.43227866 0.30080065 -0.006578839 0.29823312 -0.17200005 -0.37608397 -0.08072385 0.13213588 -0.037412122 0.3107988 -0.0072918683 -0.056604728 -0.20431146 0.067660965 0.16035257 -0.23958558 -0.19844857 0.12622179 -0.19655421 -0.19929768 -0.041602 0.23382908 0.004382367 -0.058960363 -0.0804109 0.0351778 0.14879349 -0.093746774 0.36533216 -0.061465923 0.05046286 -0.01827969 6.0051963e-05 0.17809814 0.37066934 -0.28441972 -0.19984151 -0.047737185 -0.02796736 0.23693514 0.25871155 0.10972773 -0.20808649 -0.26592407 -0.175921 0.046798885 -0.079333395 -0.070230156 0.07033242 0.020450749 0.15823513 -0.14006764 -0.0052670576 -0.04100767 0.027104413 -0.19369954 0.14488964 0.06581471 0.18951632 0.07277103 -0.1391043 0.20200343 0.34139365 -0.11009807 0.059059247 0.083766475 -0.20458657 -0.1619562 0.13994275 0.0829237 0.2501069 -0.16723257 -0.18434718 0.15314 0.021463806 -0.02204327 -0.23780723 0.007721103 0.11772721 -0.3345418 0.36507264 0.23099147 -0.03667154 -0.007177 -0.11238084 -0.09058163 0.10127165 -0.005873833 0.28705865 0.13030827 0.057607844 0.032801565 -0.02487572 -0.14220652 0.1545643 -0.16392939 -0.10446653 -0.23800561 0.04023849 -0.1350202 -0.1833197 0.020508641 0.13102318 -0.05080185 0.4042771 0.15687093 -0.034010876 0.060124192 -0.21324375 0.08922754 0.06983779 -0.26965958 -0.09487215 -0.16452374 0.14852147 -0.078258425 0.11470417 0.20542608 0.048960038 0.06891908 0.06819004 -0.02124359 0.28206897 -0.00048669655 -0.18360934 0.14143239 -0.014111915 0.3487506 0.21973589 -0.064262845 0.012925321 0.001079292 -0.17400426 0.025267536 0.19749224 -0.41829276 -0.26629344 -0.23601136 0.0637204 -0.033990543 0.05766179 -0.36907578 0.15087532 0.0948676 -0.01622434 0.3163325 -0.10298835 0.27001733 -0.024788287 -0.122046724 0.027004782 0.14060675 0.0003538611 0.19830658 0.06478434 -0.397353 -0.22034773 0.13680702 0.14242715 0.14876233 0.25858 0.22352259 -0.22653006 -0.04917727 0.12038421 0.17527445 0.2427288 0.14503777 -0.15011783 -0.15283044 -0.15108427 0.04422861 0.18548748 -0.11420426 0.20626538 0.008119168 0.12449745 0.1381207 -0.039135236 0.039999943 0.09878769 0.069294654 0.26986945 0.16631095 0.39809826 -0.023873506 0.18027763 0.3630934 0.27832186 0.14038566 0.33695728 0.01741789 -0.11546099 0.09271387 0.121944465 -0.13602966 -0.042660803 -0.030850274 0.15819259 0.07362783 0.0022452534 -0.03588963 -0.18499997 -0.087042406 0.42665634 -0.0012340236 -0.100735314 -0.4789718 0.050433323 0.06503201 -0.49699846 0.08975877 0.47073385 -0.26832104	Proton is nuclear particle of charge number +1, spin 1/2 and rest mass of 1.007276470(12) u. It is a hydron and a nucleon.
118987303	-2.0225809 7.4198513 -4.955487 3.0029664 -1.4263502 -4.2774167 -4.400776 0.064025134 1.186322 2.902768 -1.1908034 -4.5707045 -0.39377922 4.8249145 -0.8009108 0.5163437 1.8356509 1.5492716 -8.280004 2.7005231 -1.894113 -3.0586162 -3.4652405 -0.6950449 -3.5094852 2.4054353 -1.4344212 0.49871612 -0.49415454 -3.4580104 -0.36151606 -0.7490008 2.7939296 6.7548556 5.2764764 1.3585206 -3.3129802 1.1044672 -1.0536281 -2.063346 -0.17022288 1.8293703 -1.4092809 -0.47990626 -4.0378127 -2.22463 0.14071524 2.4800093 -0.6293408 1.4643705 2.1448152 -3.472581 2.699193 2.0292811 0.70056975 -0.77505237 0.0980556 -2.4964304 -2.8595996 -2.021774 0.57793105 0.65102583 -0.3403089 3.2705674 -3.3142343 -2.0793774 2.2053819 6.9828115 -2.406646 -0.6677313 -0.29929104 3.1907272 -5.1291595 -4.154527 2.6159227 -3.1417756 -4.1631064 4.907673 5.4540124 5.7387786 1.7643156 -4.2613063 2.1409206 5.451176 -0.6292689 0.5142699 3.8887217 0.84297657 3.148124 -4.86346 -1.6991473 -0.4296048 0.24156992 -0.17979363 -4.3125906 3.8656244 1.5399809 -1.5861369 -0.8812899 -3.3795402 0.22879276 -3.1132183 -5.7704053 -0.15537369 7.630471 -1.1785947 3.739619 -0.7213422 -1.4594239 3.60358 -2.3756578 -2.3797252 -2.57379 -2.6303985 7.6985326 -1.777642 2.3248603 -1.1933196 3.9527674 3.2327344 1.9322962 -2.1761835 -9.054099 -2.0952058 5.239944 -4.299099 9.151977 1.4518299 -0.29490608 6.068051 4.4288583 -0.68420255 -3.6060882 2.0984645 10.554896 -0.07070084 4.0345874 0.84843343 4.4550576 6.3037114 0.655018 -3.0727503 0.11633138 3.961928 5.9747577 2.2550352 -2.8677375 6.186419 -4.7077765 0.49627417 4.2398477 1.3324416 -11.915334 -1.5802641 -1.5967407 -2.1799269 9.162706 1.9269725 2.796075 -6.163269 -2.2011335 0.8502756 -6.7078805 0.38901073 1.9220611 -4.164197 8.102584 3.7870247 -2.0021958 -2.9552398 -2.539408 -1.1855514 5.4383197 -2.5869415 1.7116785 -0.9459652 2.3934302 4.032968 3.402653 5.6957865 -1.543573 -2.2778077 -2.2538 -5.2000628 4.251021 -4.830363 -0.48561454 2.0632024 5.327137 -1.7294482 7.203235 3.4691913 0.2750156 -0.7865937 -2.9191566 3.9165485 2.5472631 -0.61343175 0.10527604 -0.9047198 0.8783797 -5.9106197 2.597575 4.2396584 2.2081192 2.8072765 1.9960928 -5.334236 3.2194233 1.6538639 3.263617 6.919357 4.6450086 2.406926 4.4184484 3.3607647 1.7671922 2.6455677 -1.9132928 -1.726521 1.8634315 -12.420202 -0.77075076 1.6271996 -7.766519 -5.711276 1.2714678 -5.639316 -0.5357339 -4.082348 0.95938253 3.418846 2.0130055 -0.23906416 0.8737879 1.7942214 4.4952965 -0.23390666 3.1189427 -1.9382769 1.3645108 -5.818655 -3.700411 0.9362558 -0.5656835 -4.8389344 1.9721262 0.10220359 2.2725012 -1.373678 7.0727253 1.4449195 -2.8890138 3.7885566 1.1104828 3.8333585 3.463043 -6.680361 -1.502454 -2.211937 -0.4105023 -3.5338247 -5.2659574 2.2402651 -4.5487742 -1.1204304 1.6781526 1.5925348 2.197231 2.9879274 -0.8791555 2.2215018 -0.16859286 1.9558227 4.1653786 -1.2474984 4.116653 -0.73103404 -0.5005105 -4.1817026 -2.4375439 -4.685471 -0.10734961 2.2254105 3.857132 -6.364134 -2.4911385 2.537554 3.2745063 -2.1133218 0.56350696 -4.8822465 7.16027 -1.6548703 0.6126972 -5.1661477 3.3646338 -1.2578164 0.067406744 1.4415631	4,5-diamino-1,2,4a,4b,7,8,8a,8b-octahydro-1,3,6,8-tetraazabiphenylene-2,7-dione is a member of the class of cyclobutadipyrimidines that is 1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,7-dione carrying two additional amino substituents at positions 4 and 5. It has a role as a Mycoplasma genitalium metabolite.
199151	2.7924018 7.706742 -2.9119012 -2.5728064 1.6364645 -5.430205 -11.219164 1.5606443 -6.3722157 3.966857 5.297731 -5.4205384 -0.92976403 9.482939 2.523719 -0.80530113 5.54926 2.6531708 -4.2021575 5.2291718 -4.155793 2.4306345 -4.005161 -5.9244905 -0.79996717 -0.9433923 -1.15199 9.271464 -2.518148 -5.2803254 -0.8906587 -0.124398015 0.622697 2.8508694 0.65684605 0.7289549 3.3033745 2.5097625 -4.018213 -1.5356886 -4.5560064 0.96311986 8.211132 -0.040846244 -2.1374037 -1.4251618 7.7163568 -5.454347 0.3509486 -2.3421025 5.0232344 -1.0416858 3.204394 -1.7613088 -6.12401 0.11016114 -2.8067036 -2.871673 -5.8140416 -1.6913733 2.1240335 -0.55059433 -2.4102461 4.535994 -0.35824865 1.108482 -3.399686 -0.7957262 -1.6300449 1.483209 -1.3643118 2.2012613 -0.16469413 -1.0354335 -0.10636007 -3.6327746 -1.5979928 8.45031 7.1627164 6.316189 3.3088574 -3.0261674 1.0613112 4.3068857 -1.471761 -3.1404426 3.7677016 -3.1336133 10.545454 -4.58321 -0.46495858 -6.0223546 -0.94955385 0.88124675 -2.4849563 5.3063517 -5.2345357 -0.010600664 -6.6848044 2.1850376 -2.569144 -6.0120544 -5.294694 0.2111716 2.6053014 3.3113198 -0.44648314 -5.076906 -1.8392051 5.627165 -1.1101038 -3.7067692 -3.6996605 -3.9279127 8.205822 -5.0422325 1.2283962 2.7946348 0.9178206 6.31897 0.5468656 -1.8291763 -3.987643 2.2466958 8.628927 -9.103999 6.6374817 5.653489 2.6180828 3.9161127 4.4787607 -2.1048365 -9.918091 4.1287103 6.023741 2.9871366 0.8398818 -2.8035421 -0.7253733 3.6660278 -3.393087 2.261562 3.7670026 2.492178 9.253171 -2.741272 -3.7405503 5.9240317 -5.055774 2.6213572 7.840086 -6.819008 -7.1325455 0.5032914 -2.6776607 -2.639646 0.4974723 1.1774316 3.294199 -6.080058 -1.3113774 -1.4600449 -10.359722 -3.3328483 -0.801337 -4.062478 11.3730135 4.46761 -1.6645982 -3.5201051 -2.3352847 -2.0208158 7.3200274 -0.12655985 3.759166 -3.6858816 2.0335197 2.3848038 -7.987526 2.573058 7.782669 2.4407303 -4.1444545 -3.0678139 4.619498 -0.9518832 -4.97456 4.6311913 -3.849119 1.6015956 10.340842 -2.5545661 1.0826395 -3.1097116 -4.5727534 -0.80962026 1.6365643 -0.6036573 0.040375922 2.7499185 6.8212166 -8.15154 0.91188395 0.014952198 3.8667448 3.2573633 2.0673952 -4.36507 2.995221 3.7008915 1.0356443 4.726703 1.7892505 3.531672 5.212132 1.8637013 -0.21607739 -1.2854316 -5.4082165 -2.3461678 7.363845 -10.452506 -5.289407 -7.8482614 -6.5282125 -1.9268343 3.3964803 -5.144794 1.0755126 -1.2670199 2.6965024 5.4312077 4.8308115 -0.57914084 -0.65211177 0.79550165 -3.7804608 2.054449 -0.05256424 -1.667859 -0.29278636 -8.954428 -6.5320125 1.1549795 -4.464712 -1.2912391 3.8685694 2.2902675 -5.80695 2.212389 4.911553 9.526535 6.3423386 -2.2092369 -5.071638 1.2280588 4.7816424 -3.1939578 -1.7352525 -8.786672 -0.7319755 -1.601068 -7.3223586 2.05897 -6.9123173 -2.9990292 -3.742348 -0.011914492 2.642797 5.626336 0.2677299 -3.6998343 -0.2236484 8.581785 11.35198 -5.196305 -0.12297401 2.8193417 -5.3123183 -4.3310323 -9.280233 -5.224482 -5.9748425 5.477736 2.08076 -3.178515 2.6798325 -1.4239174 3.9205637 0.024824962 1.1477138 1.0125955 9.572835 -3.6587517 3.2977078 -5.7260146 1.1499249 1.8598514 0.6015657 3.5300667	Pacatal is a phenothiazine derivative in which 10H-phenothiazine has an N-methylpiperidin-4-ylmethyl substituent at the N-10 position. It has a role as a sedative and an antiemetic. It is a member of phenothiazines and a member of piperidines. It derives from a hydride of a 10H-phenothiazine.
51377238	-0.32577854 2.9592736 0.07914998 -3.7835221 0.12006826 -7.8560324 -2.7106931 3.3239157 -1.987193 2.237664 4.4920435 -5.9508247 0.13427001 0.35941797 0.4895224 -1.771888 -0.45847008 0.86074305 -6.654284 1.876636 -5.149976 -4.8827043 -1.9013689 -5.5904746 1.250789 0.6268034 1.024428 4.0421696 -1.3023213 -4.1044054 -1.1535757 -4.6373262 1.2088076 3.0294974 1.7574885 3.0598412 0.19533032 2.752143 1.1754311 3.5436645 -3.1952164 -1.3784561 0.21202026 -1.7681905 -3.3987942 1.0826033 3.3265092 -0.27824455 -1.9596583 4.2410474 6.06742 0.62200177 2.438766 2.5671282 -0.44978827 -0.92734176 -0.65899915 -3.302852 -2.808892 -0.78941065 -0.11732511 -1.155315 0.96587956 0.6721784 -3.085419 2.0885084 1.7143959 1.2285179 -0.49724525 2.7360988 1.8800557 2.0972097 -3.2301173 -0.31313384 -3.089373 -1.2858007 -4.0480194 2.1587996 3.1967914 6.153817 -1.3282919 -4.384385 -1.1098765 1.5532923 0.7654993 -3.120709 0.6782583 1.6778445 2.546791 1.2790107 -0.9288706 -1.7890395 -1.0063956 1.6261456 -2.1119955 2.0605762 1.116268 -1.1160405 -4.8988743 -1.1814766 0.66067356 -1.4687152 -4.548004 -2.6853185 1.0374576 -1.160595 -0.05644866 -2.6417294 0.8933583 -0.018686604 -2.668063 -3.2101622 -3.4520876 0.753748 6.0194716 -1.6305599 3.2486641 0.3592264 2.6025662 3.7495904 3.1949751 -1.8902231 -5.1655245 -1.7286643 2.6354637 -3.4991512 5.202224 5.9642973 -0.68382037 0.10109544 5.0003843 0.52356774 -5.306911 1.9773914 4.0997086 1.6773847 -1.150994 -2.7237248 4.979812 1.8546693 -0.9904345 -1.7145112 0.30508643 4.5078764 7.4326735 -4.418938 0.31014398 2.966206 -3.079049 1.3017869 4.3681326 -0.6412391 -8.526023 -0.67655975 -0.50605583 1.2743126 5.563358 0.91794825 0.85033965 -2.989277 -3.0889752 0.49299964 -1.2319292 -3.911559 3.2593973 -5.711884 7.610245 2.7878942 -3.6032696 -0.47641578 -0.8454695 1.2876207 4.384109 -1.1256795 2.6029823 -1.2851069 4.6262264 1.2070794 -2.4619806 -3.8033075 6.005384 -1.2537642 -4.50792 -1.9310405 2.8954554 -0.7634294 -4.8908067 1.6837052 1.4935924 2.816926 5.8401184 3.3855872 0.15380445 -1.1544904 -7.0895643 0.66326994 1.462154 0.34809276 0.085782826 -1.3551244 -3.5135894 -4.770232 1.5840856 2.6561446 -0.024113521 -0.23944895 2.3737004 -0.86170495 4.9286146 3.1340375 -1.499261 3.2707417 0.19083947 1.3697903 2.7249727 0.15998843 -2.981742 0.845675 0.7393542 -1.7656343 1.5394195 -1.4780402 -3.903763 0.51431036 -7.320817 -0.36997822 1.5432405 -1.7537282 -1.8556299 0.006097927 1.3362821 6.566233 -2.1266768 -1.0861806 0.9065245 0.3709491 1.6271307 -1.0078182 1.1346338 -0.13861519 2.1203985 -1.4948319 -2.2560503 -0.12256278 0.83505744 -3.3889782 -0.094538264 1.7750955 -3.157448 2.9118304 3.698866 4.0183864 0.70052433 1.7975514 -2.861282 0.613524 2.6559212 -6.414345 3.0026796 -2.7791665 0.9423613 -3.7140694 -0.76839596 0.6946009 -1.2019516 0.9051018 1.2496853 1.9927254 3.782311 1.9019691 0.8058029 0.5086566 2.4285102 6.123794 6.4337106 -2.4857433 2.7864947 1.0564073 -1.8311217 -1.383589 -3.8069127 -3.4022868 -3.298178 1.4529374 3.7189133 -2.3476346 2.5576754 0.27397668 2.772732 -1.7011628 5.6554117 0.90004635 3.2495873 -3.21085 0.27555087 -4.4221935 0.9495236 -0.24251075 2.489116 2.2206936	3-hydroxy-D-kynurenine zwitterion is zwitterionic form of 3-hydroxy-D-kynurenine arising from transfer of a proton from the carboxy to the amino group; major microspecies at pH 7.3 It is an enantiomer of a 3-hydroxy-L-kynurenine zwitterion.
52921631	-3.8072615 22.420197 8.134497 -15.817768 -15.216208 -36.150017 0.198946 -1.3664248 4.146632 9.454718 13.618295 -12.977517 -11.362487 -0.58367276 0.26262462 5.1412787 13.941612 -10.046145 -44.337715 27.887373 -17.542559 -47.4524 -22.155058 -15.272776 -9.832773 10.67466 15.515898 18.923239 -0.06373255 -23.826422 9.886576 -24.307917 -4.439486 25.695805 26.963736 14.55978 -13.12708 25.499298 -4.52426 9.766567 -24.699543 13.51845 11.343696 -3.8877351 -12.8159895 0.56079507 -1.9859046 15.761927 -18.907448 34.362934 24.661818 -0.72115123 15.972477 12.0282345 16.630156 9.173012 4.1420856 32.297752 -4.8252378 -9.510374 19.713871 -21.344349 12.398619 33.46608 -14.920908 -4.1987443 23.833445 6.479739 3.322104 -11.5771055 -1.5487977 11.336562 -29.261122 0.3439452 0.50685376 -7.026387 -22.065588 20.870186 6.9933844 12.794843 -26.692053 -19.794067 -8.959357 14.948463 19.404287 -17.034163 13.754216 8.191309 31.458712 0.85093427 3.7594085 -1.2388619 -2.5766835 17.63924 -4.9227095 21.587324 15.270043 1.3448198 -12.729631 -9.777612 22.625471 -5.539795 -29.256975 -14.354858 12.202296 -0.18387984 -18.034258 6.674922 -4.297216 25.10875 -18.17474 -3.6364436 -5.9584136 -0.9269536 29.584377 -15.091113 -11.788846 19.6285 17.83672 14.363991 8.4336405 6.999037 -23.841978 -7.8171577 23.336323 -29.203028 27.157425 35.42474 -18.02523 18.879574 6.1849184 19.064068 -44.382874 33.19311 43.814816 -3.479137 1.5203454 -3.0662942 54.28172 20.027853 -10.651462 -3.13913 -0.65032506 15.942111 38.24238 -37.798313 -15.928541 31.821598 -11.815652 2.5938807 -1.5600338 14.658974 -29.390572 10.269597 13.672272 6.4372487 41.45902 25.466337 37.284126 -14.671822 -38.139015 -8.685229 -24.318192 -5.3562536 2.0583339 -10.452937 52.625725 13.557388 -31.735865 3.9007814 12.023364 21.223434 20.505543 -4.421923 -12.773916 2.7474124 49.06053 41.198288 -17.933514 -12.847801 -10.742116 -6.6339006 -28.299736 19.673508 11.044209 5.7380924 -3.0533836 -0.047328375 13.263272 6.2183743 23.164103 19.29495 12.255667 -1.5746162 6.3657527 12.74788 24.104877 10.147158 9.131875 -0.02784492 -3.2730439 5.3910265 14.088268 25.50586 10.444403 -4.8451033 10.8096695 -4.4804244 5.4225698 14.885601 15.447647 -3.7853281 -7.247684 -1.8628694 6.724383 12.61923 -18.858164 -9.434506 17.256924 -2.7132967 3.2478874 9.556295 -12.412511 27.61681 -31.99405 -8.837801 -14.952716 24.821577 -8.381754 17.665737 7.247782 7.754203 -4.392274 -5.5607543 8.023268 -3.4217956 13.540716 4.719084 -32.456203 -25.159554 2.2148976 2.7384596 -4.4918714 -3.3541627 20.00547 -7.5155954 -3.082648 -7.825543 -16.244139 -0.012978211 22.341364 8.103924 -10.595393 12.073862 5.110553 3.9984534 11.772102 -15.26101 -6.258703 4.3432555 -10.394881 -17.559328 3.987325 0.14245102 6.1178126 -5.6551137 16.180006 5.513362 27.636696 -16.48316 6.2680883 3.7245893 -7.9455113 6.075051 30.651693 25.754805 -10.545954 -12.711155 6.2180314 8.010374 -9.383509 6.1152296 7.539141 7.53247 23.145617 -12.174369 -13.40554 1.1245952 21.93853 2.5615687 27.996305 -29.10189 45.419773 -14.478553 -3.7398856 -47.739365 -6.730969 -10.296664 22.29933 19.533253	[8)-alpha-Neu5Pr-(2->]4 is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of four alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 4). It is an [8)-alpha-Neu5Pr-(2->]n and an amino tetrasaccharide.
13058960	0.41749313 2.2398238 -1.2465904 -0.64829534 -1.2856054 -2.8055038 -3.660895 -0.67330277 -0.66092205 0.87037235 4.59954 -4.05602 0.87157094 7.744236 3.2652028 1.263393 3.82534 0.66453314 -4.0238104 4.0211177 -2.3502822 -0.88705504 -0.5154251 -2.5210562 -0.06785692 0.82384735 -1.2198724 6.5072308 -0.4688448 -0.24644005 1.6123103 -0.5880003 2.375578 3.022364 1.3775042 0.9108163 0.40326414 1.3534865 0.1666303 -1.38557 -2.185119 0.74324775 1.2579334 -3.6222978 2.5028949 -3.0959632 3.873162 -3.75392 0.46747887 2.6352072 2.1356199 -1.2081771 1.0391197 1.1733513 -0.43257764 2.5642538 -2.4291687 -0.26134723 -1.4164555 -0.75325096 -1.8610232 -1.3987896 -2.596731 1.9073567 1.2590904 -1.7234547 0.23178858 0.9476657 -0.24107096 1.0876386 1.5269035 0.8538715 0.9476894 -0.71364266 0.59280086 -2.481156 -3.1718843 5.953434 5.0555964 4.1049967 -0.39325976 -2.2918453 -1.3769438 1.5382025 1.9747536 -2.2570996 -1.3701344 -3.3511584 8.307618 -3.0667834 -0.12176275 -2.8816366 -1.6004301 0.086790994 0.98015016 2.7677963 -0.53002286 -0.082328275 -2.221414 0.005286619 0.6701887 -6.0008383 -4.013554 -1.231074 2.3072395 1.2056422 -1.8900039 -3.883988 0.15338403 1.2080846 -2.1484296 -0.8651626 -0.04575658 0.08544876 4.6520705 -2.2027485 0.5525756 -0.5558454 1.6672779 3.2368662 2.1482863 1.0300469 -1.9658661 -0.37174243 4.977682 -4.8218646 3.6941216 2.5723867 -2.2628388 2.7481568 1.525373 1.3823656 -5.9669113 0.03169167 5.498243 3.3048115 0.51330245 0.07393515 2.1508281 4.0281816 -3.0836985 -0.7531574 -0.6053264 2.442509 1.8219634 -3.1866558 -2.6389725 0.467759 -1.8408066 2.1176958 1.4952675 -1.9046625 -6.2141237 1.3925836 -1.6257906 1.0780592 3.207281 -0.3718117 0.32895327 -3.3547802 -2.089982 -0.03639757 -2.6062748 -2.126838 2.0356433 -2.8543718 3.2180154 2.6057687 -0.27750534 -1.6531487 -1.3068141 0.31425673 1.9235288 -0.8774945 0.4756165 -0.48186192 -0.9152077 1.8761783 -2.4094281 1.7079823 2.6129687 -0.19595534 -3.5833757 -1.0379009 2.9827814 -1.8117898 -1.9781102 1.3955449 -1.3581663 2.0657744 1.8112013 -0.36820406 2.454826 -0.7485336 -3.4955423 0.24485765 2.280834 -1.8971837 -0.15622334 -0.38603422 3.7532182 -2.3203254 2.9999316 1.5276054 0.85209996 0.9745477 -0.89451456 -0.33082438 0.8145335 2.2842135 -1.2013685 1.8706739 -0.18746115 -0.581822 2.9662182 -0.012226455 0.014810853 0.7600425 -0.7184051 -0.3174463 3.764752 -3.7128808 -2.5619545 -0.6900686 -2.5538151 -2.3530252 2.7078042 -1.5802193 -0.37847295 -2.3762934 1.6465673 2.8955472 1.6120266 -1.3053187 -0.7929213 1.6224523 -0.8839692 1.1909298 -0.17789592 -1.5274632 -1.1688987 -4.081713 -2.9244134 0.35278296 -1.2464266 -0.51573527 2.4684112 0.57560587 -0.9568561 -0.16898203 -0.091147885 3.433789 3.725211 0.4982436 -1.959446 -0.15066734 1.3633467 -3.0826697 0.8886623 -2.5355687 -2.3747253 -1.1802654 -2.3563123 1.8979158 -5.689485 -1.61172 -1.064608 -0.14050333 1.2639918 2.9069433 1.0175629 -1.6395748 -0.09591119 5.878443 4.291717 -3.1984446 1.5654148 1.2924188 -0.6589644 -2.284515 -6.008739 -3.950191 -4.212073 2.451662 3.2218137 -4.1031914 0.96332955 -0.7751188 3.3016922 0.7710357 -0.17628956 0.42039144 3.5741773 -0.7323456 0.75415725 -3.2333143 0.48508304 -2.1113677 0.3495623 3.493594	6-methoxy indan-5-ol is a member of the class of indanes that is indan-5-ol substituted by a methoxy group at position 6. It is a member of indanes, an aromatic ether and a member of phenols. It derives from an indan-5-ol.
25202071	0.9657144 2.695316 1.2883412 -3.0733027 -1.1050516 -5.1027226 -1.524061 1.7428154 -0.6564192 1.7506926 3.2090106 -2.7062535 -0.022053957 -3.0079765 -2.142045 -2.2003896 -2.2855318 0.15412377 -3.3885503 0.5907847 -3.2144978 -2.744419 -2.3837519 -2.8986251 -0.684643 1.1205584 0.87761205 1.1173143 -1.0404527 -3.363338 -0.33931202 -3.5900867 -0.8583081 2.0313177 2.37773 0.41421357 -1.2993922 2.115851 1.4954822 3.4431639 -2.5932138 -0.9545387 -0.89850956 -1.2053031 -2.4498477 0.75549144 -0.42531058 1.3629111 -2.1496365 2.1795454 4.42936 0.039478734 1.4143621 1.6244426 2.0417783 -0.4700443 1.4438076 -1.05942 -1.9405491 -0.28393698 0.2303833 -1.1680546 0.8677337 1.4818892 -2.418961 2.42028 2.2924814 -0.30548695 0.9686629 1.1394843 1.099081 2.1533382 -3.2266295 -1.0122944 -2.9140677 -0.38763565 -2.879415 0.17723256 -0.1995725 4.1815176 -2.3956954 -2.6740217 -1.6090192 1.733208 1.9104372 -1.8327799 0.7858374 3.638386 0.6942452 1.378212 -1.2514901 0.78080255 -1.362291 1.1633247 -2.5927036 0.7953489 1.2277153 -1.04674 -1.0277834 -0.3806754 2.3137996 0.015723571 -1.8380855 -1.517876 -1.3723799 -2.0704327 0.6997104 -1.8501327 -0.8992202 1.1647444 -0.15454695 -1.7784857 -2.260422 1.1763417 3.554369 -0.19516161 1.5538363 0.28548488 2.3755815 0.86033523 2.361747 -1.230245 -2.6593504 -0.96728456 -0.09940109 -3.1080356 3.874674 4.4577746 1.0092752 0.158346 3.5829813 -0.039026238 -2.3451939 2.3230057 2.3547406 1.2561868 0.23712644 0.08393993 5.184572 -0.010036647 -0.16636233 -1.2801647 0.32497454 2.5912988 4.625868 -3.4481127 0.33576962 3.4662957 -1.3915544 0.72076064 0.98921883 1.9579023 -3.0551586 -1.2582366 0.8479899 1.0029957 3.902256 2.1057434 2.654343 -0.69710916 -4.295638 0.68735754 -0.25738975 -2.9429085 1.3609924 -4.2451773 4.7377043 1.524997 -3.7329729 1.9359663 0.53912574 2.6895747 1.2030771 -0.7011121 0.90188324 -1.2839128 3.9510217 2.4481745 -1.109661 -4.7736626 2.3032224 0.22250815 -2.764334 -0.06594837 0.6864971 -0.6334764 -1.8900071 0.8625903 1.6056225 2.0882955 3.6294343 4.9038987 0.46008307 -0.6234238 -3.4412212 0.6675426 1.0705452 1.6713274 1.0647727 0.13176629 -4.1498795 -0.7439911 0.24384198 2.6842828 -0.49801186 -0.5725458 1.9408154 1.2255739 1.3536325 2.727148 -0.41130382 -0.7765449 -0.33635393 -0.6122426 1.0334915 1.1951791 -2.1284642 -0.7169165 2.7660656 1.0853058 0.7871162 1.6557769 -1.9202067 1.5441675 -4.9006147 -0.29080683 -1.2554549 -0.68270504 -3.262622 2.2908576 -0.17215458 2.8420737 -2.6184251 -1.5573754 2.0199063 0.3430255 3.7248065 -0.9669578 -0.15958357 0.13199851 2.6115215 1.2123655 -0.8615976 -0.969959 0.98178 -2.7133436 -0.89405453 1.931929 -1.4477422 1.3484185 2.6927693 0.89573336 -0.6922831 1.778775 -0.20573412 1.267021 1.7812715 -4.591647 2.079889 -0.61961824 1.1091592 -2.106881 0.923048 -1.5538069 1.7140574 0.8333434 0.7839425 1.7150447 3.3028412 -1.0252864 -1.8992758 1.0134248 2.4179802 2.501849 3.1120896 0.42837602 0.8674333 -1.1658816 -1.4777726 -0.79820484 -0.65137887 -1.256417 -2.070384 -1.0974343 3.16058 -0.48879164 0.63680726 0.007183142 1.3740697 -0.6884601 5.5183682 0.26807556 2.3248622 -2.0931206 0.78472215 -3.0959609 -0.48190412 -0.09952904 2.7752717 2.2307682	O-carbamoyl-L-serine zwitterion is zwitterionic form of O-carbamoyl-L-serine having an anionic carboxy group and a protonated amino group. It is a tautomer of an O-carbamoyl-L-serine.
76963409	-3.273175 12.956937 -2.0691335 -6.604588 6.081638 -13.125784 -18.986021 4.3727717 -7.085136 2.932235 13.032065 -10.119291 1.6457313 9.954738 4.761595 0.20805857 -0.6640452 3.263729 -16.036865 8.038722 -11.2644615 -2.1387105 -2.9131258 -11.655856 -1.8073536 1.467746 -4.559412 12.568161 -3.357371 -8.7299795 -3.5617828 -5.2062674 6.765679 4.9406238 -1.0017589 8.775534 6.4013553 3.0334961 0.47105616 -0.38428676 -7.3300495 -1.6395423 6.660447 -3.4279962 -6.166374 -4.8339686 14.16034 -9.375586 -4.1304755 2.4319477 12.288423 0.24595647 9.315591 3.9366345 -0.5346955 -1.5472263 -3.8248017 -7.408803 -9.545943 0.48333225 -3.334222 -2.4914734 1.325862 6.0613704 -1.0676888 3.6563237 -1.0506506 0.5309946 -2.5398219 5.092895 0.29928082 6.0808992 0.5195275 2.3239458 -5.8471956 0.2051335 -3.9815364 7.5975413 10.522555 9.039785 3.3733006 -4.560016 4.1167817 -1.9806364 -4.6087894 -4.167078 3.9921165 1.5736606 13.554379 -1.2232435 -3.1985328 -11.427017 1.9669255 2.969667 0.09431213 3.607613 -3.4897323 0.084397525 -10.42545 0.3162316 -2.5638037 -0.89375764 -8.288354 -5.817087 2.709176 0.53206646 1.4494631 -5.232021 1.9423561 6.808467 -5.594736 -12.806457 -7.2892747 -4.515787 8.373294 -6.004965 3.9810667 3.5347025 1.8029423 7.187204 4.6023655 -5.4307594 -10.638798 -3.0544508 11.763496 -8.775104 10.311623 9.758867 2.9442863 1.1395104 5.9651947 -1.0945514 -12.304212 7.563092 9.511185 7.346385 -2.8565853 -7.788604 5.1379557 4.594595 2.0000246 2.1412163 2.5790093 3.5813682 15.632858 -14.212827 -2.3188162 9.157903 -11.251362 3.2791617 15.272259 -6.739582 -14.706581 -0.5608574 -0.02800497 1.2677159 7.2939615 1.2529113 0.23262654 -9.939555 -1.5690984 -1.773803 -11.368308 -6.3412104 4.1826606 -8.161617 22.095003 6.5763087 -6.091181 -4.004423 -1.4792218 -4.56026 12.398598 -4.9599996 8.033562 -8.950546 9.675081 -4.21213 -10.13684 -0.10109931 10.577387 -0.30023444 -8.397639 -4.8006687 9.606018 2.9768403 -11.467561 4.788264 -4.3952346 -1.4733578 17.454304 -0.90716493 -2.6306973 -6.4154325 -9.97389 -3.449624 1.8958938 -4.693699 -1.9942938 -4.1961284 2.5621 -16.081657 4.2005706 3.7540352 2.573959 3.0793486 0.95734864 -4.435785 11.532599 4.432347 -4.6290474 11.693821 5.484716 6.3722363 5.3737955 1.9929404 -6.193579 4.735266 -2.7228923 -3.9663177 8.340064 -18.704107 -10.246218 -5.5995903 -11.213601 1.8324643 11.539967 -10.641155 3.2381241 -7.462327 4.732188 15.54995 5.1679163 -0.84414846 -2.694428 0.9528811 -1.5110835 3.663028 0.46332628 3.9049513 2.4012766 -10.207267 -5.8478036 2.7147393 -0.36250433 -4.522944 9.71132 0.30085242 -10.636383 3.117556 4.245953 11.17092 10.511471 -5.8689466 -8.952528 -2.6882477 6.624234 -7.433536 -0.9296206 -9.708612 0.92446876 0.07980603 -7.063666 5.6847696 -8.398373 -4.2445264 -3.2700803 1.9489816 3.2707243 8.74671 3.778533 -3.6995468 4.7619643 13.644779 23.28758 -8.240235 8.099643 5.5594354 -4.343262 -0.31798458 -9.75296 -13.70035 -8.628732 10.566415 6.280521 -0.21858811 6.326536 -5.1143923 3.9329607 -1.803407 6.0901017 8.373678 7.4559383 -9.5907545 9.136971 -2.304353 1.7717091 3.8012068 1.1823786 2.7686539	(S)-fenticonazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-fenticonazole and nitric acid. It contains a (S)-fenticonazole(1+). It is an enantiomer of a (R)-fenticonazole nitrate.
52921574	5.063941 9.857884 2.6552646 -1.7577302 -6.4092665 -15.313925 -4.3802705 -2.945321 8.169194 8.204312 5.0225472 -6.1392345 -5.7316823 11.88762 3.24659 -2.259712 15.170905 -3.4806395 -18.486795 8.292005 -5.2874207 -16.67209 -12.630707 -0.6619073 -10.234006 1.1510503 -0.36661518 11.5446 1.2035674 -5.254955 1.2844876 -2.577694 1.0839816 9.577866 16.521217 -2.2495804 -2.909574 9.151223 -1.2148418 -0.07170619 -9.840654 3.620586 10.608624 -4.2367687 -1.7783794 -3.773838 -0.8835806 1.5960742 -4.499259 9.311587 12.153366 -5.5168552 7.9967856 2.6216493 7.732755 11.080065 -4.363765 8.931564 -2.8269758 -1.3735486 10.104647 -9.35859 -5.8926635 14.0058565 -4.5661497 -2.8832068 6.0969696 7.1560283 1.8389555 -5.205872 -3.5849495 3.9288142 -10.614379 -0.48743257 3.8433967 -6.085432 -7.2685237 14.730474 2.6106553 7.3250957 -5.3457613 -6.222028 -2.230123 9.628108 4.0615344 -7.1616917 7.2249 -1.2276304 11.477147 -4.333497 3.8465798 -0.8840052 -5.525449 2.0513864 -6.0939198 1.743513 4.9634824 4.202682 -5.8730245 -3.7726898 7.8917823 -8.9143505 -13.854113 0.4427417 10.96066 6.8930283 -1.9976822 -6.631192 -2.5078046 8.397084 -7.9174247 6.1172724 6.2168655 -1.4927285 15.512524 -7.4401345 -3.186645 -3.0246463 12.016357 8.069528 6.114952 1.6127254 -10.7026415 -4.0743003 10.745607 -18.018059 14.810042 5.451044 -7.1688147 10.195953 -0.38452852 2.337094 -13.19476 8.554992 22.065603 6.988673 7.022728 1.8438406 13.746898 11.667567 -5.1305943 -2.2223773 3.280507 5.6306005 12.367802 -7.6370196 -9.564603 10.466886 -8.4745035 -1.7451663 0.8630512 1.182155 -11.498421 3.812736 3.4721184 3.1450465 12.292382 7.777599 11.029748 -5.3651886 -11.395885 3.0371969 -5.9213943 -3.827925 -4.563904 -2.2218087 24.289003 5.500684 -11.488783 -5.0458994 1.9266465 10.610482 5.413888 -3.0091028 -2.9128509 -2.4658356 5.057586 8.309493 -0.9781514 4.666139 -7.963254 4.6815896 -12.284281 -2.056003 4.4644213 -3.7207654 -7.0812173 0.0569793 5.4108186 0.60446906 10.870583 6.247434 3.0176077 -0.63109004 1.3094407 3.808998 11.409343 -0.3890351 2.5352998 4.5660453 1.56907 -1.1651899 5.742884 15.155102 5.284469 0.7299085 5.3397455 -1.8444173 4.457857 9.03399 1.4826214 -0.4815953 -6.886634 -10.04433 1.95505 3.9343913 -2.6578615 -2.6748443 3.9126728 0.2558596 3.608752 -7.7031217 -2.5017617 4.0706615 -3.9516206 -12.672201 -5.3868003 0.24431108 3.741702 5.8302517 1.841178 3.8556845 5.803952 -1.966442 0.24935111 3.632231 7.8032284 -0.9475416 -9.218399 -11.324997 -3.9810834 -3.4844496 -9.019522 1.0573164 -0.6348311 -4.494388 -0.8648911 0.67144686 -5.819124 -7.5580225 4.99343 4.1203523 -7.0139484 4.7893677 5.713302 11.753116 5.4217434 -10.27429 -0.52997226 1.0487727 -10.771111 -4.025623 -1.5449914 -0.0048654936 -4.262699 -7.5715375 5.286601 0.35586286 7.3129945 -3.5472424 1.4664562 0.13554834 -2.2701983 10.654473 11.830609 5.9855103 -0.037234932 2.5435805 -1.5003399 -1.64116 -10.736598 -5.477788 -3.7710507 1.8390509 4.3269258 -8.340516 -13.049663 -1.7978431 12.319714 4.3421764 6.9912453 -4.0128465 20.808008 3.636152 -1.3930442 -16.961489 3.5168056 -6.448705 6.9920564 9.001796	Gibberellin A3 O-beta-D-glucoside(1-) is conjugate base of gibberellin A3 O-beta-D-glucoside arising from deprotonation of the carboxylic acid group It is a conjugate base of a gibberellin A3 O-beta-D-glucoside.
4004	2.5299563 6.3686376 1.9313612 -2.5841286 -0.17938277 -4.3502274 -2.8281069 -0.69162595 -1.5252393 3.4262593 8.791669 -5.924733 4.206616 3.4038422 -0.35422736 -2.0475152 2.2930508 -0.0632824 -8.956161 6.7643204 -1.9722345 -0.8032272 -0.9379413 -4.002895 -5.1533413 -1.7050495 -0.62084424 6.5904565 -3.8247805 -4.9302807 0.16753006 -1.8608482 -3.7045054 5.8558598 5.234831 1.4034512 -2.4412124 5.908071 2.4949007 1.3919522 -1.2750561 3.783225 -2.3534245 -2.308802 -3.9019246 -3.773419 1.633107 -1.4810455 -1.2588277 2.4923291 7.6628385 -1.5063208 0.631208 3.0255604 4.436187 -2.1523452 1.2427635 -1.8529509 -3.3278542 -1.1648836 -2.3143625 -5.5362816 0.72570074 10.184254 -0.17471933 1.7147576 0.9744786 -0.32562134 3.004452 2.5657752 -1.9511566 0.552258 -6.0010014 3.3380494 -1.697138 1.1596642 -7.153886 3.7866387 0.21060604 4.3331285 -4.6353884 -0.5376491 -1.450208 4.0994067 0.3345889 -2.1291084 0.6288518 2.1820695 8.795698 -2.7084644 -1.7390912 2.3830826 1.8819426 4.2111106 -1.0430121 0.9867264 5.1657014 -1.4800256 4.779354 0.038684204 2.1388807 1.0079592 -1.8961536 -0.6901128 -5.217053 0.57754254 1.9628748 -5.764587 -2.73353 9.070592 -3.421899 -3.0360956 -7.037905 0.18344842 -0.496291 2.3491418 -1.0989374 2.5976899 2.249164 -0.28952911 3.6870365 -0.42087495 -3.2549593 -2.3451254 3.6742868 -8.044322 9.358944 3.8455439 1.1687922 6.3566895 6.1997538 -1.0629752 -5.314256 7.889379 4.2807117 0.39496297 0.7475073 3.6787372 6.5725913 3.6353662 -2.0782108 1.4894642 -3.6751268 -0.035347402 7.4890723 -6.971653 -0.9735474 5.1361527 -2.5143058 3.0164466 0.9896872 1.5455494 -5.647936 1.8361897 -0.546019 2.9499052 2.3291087 6.0157332 8.138796 -3.7740428 -9.485243 0.061923496 -5.167272 -1.8884389 2.5143428 -3.5024238 10.307108 7.4961987 -7.44349 2.3785458 4.2776604 5.7108912 1.2532508 3.844614 -0.5155163 -1.7662814 9.984568 5.377981 -3.4367707 -4.1862864 1.4008707 1.5411614 -2.4277158 -0.2109126 3.1113176 0.56131816 -4.0880084 1.1642075 1.7946837 1.1167877 2.3081388 5.3538775 1.781626 -3.1133633 1.0893569 -0.7810088 2.8697314 0.2082712 1.5916724 1.0374398 -3.8492978 -1.407402 1.9309428 4.783526 1.4116354 -0.24041468 1.1184235 1.9710124 3.4811277 5.049977 -2.8226943 -1.3533905 2.6155448 -1.1769668 0.025507811 4.431785 -3.5909266 1.7457442 5.928219 1.3267834 -1.0951245 1.0842769 -2.78396 3.459662 -9.4038105 1.271966 -0.5620861 0.8374427 -0.9796872 -0.09847866 6.100804 5.4905267 -2.7326193 -5.665388 0.9457272 4.369995 4.202478 -1.9082497 -2.535057 -1.028192 1.9958442 1.5970298 4.0952597 -2.4819615 -0.29904592 -2.2838585 2.1535718 -2.3523061 -2.0439773 0.41433322 0.9231208 0.47020537 2.3005035 -3.6937962 0.48502615 0.5391487 0.937404 -3.3558435 -0.05423841 0.41600895 1.5151142 -2.1264157 -4.6360707 -3.8675826 4.348055 0.19115743 0.35315144 0.91123605 3.1987104 -0.58771294 0.6834481 -2.8911772 5.7590256 2.1013157 6.0455713 -0.54450345 0.7965206 -3.1206906 4.048141 -1.8205895 -2.615498 -3.3411384 -6.287312 3.6635265 4.5751486 2.958302 5.5435286 -3.788289 0.093010575 -0.6424802 5.5584016 1.7736018 4.5920105 -3.6463566 3.6987143 -4.5750303 -1.9966643 1.8616341 0.65653354 3.530327	Diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate is a diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphorothioyl)thio group. It is a diester, an ethyl ester and an organic thiophosphate.
49852410	-1.5754364 5.819348 -0.7674632 -7.95935 1.7297486 -8.72057 -2.6709554 6.787035 -5.7865157 2.7265332 4.0913424 -6.104069 1.4113877 -3.1199276 0.88209504 -5.2845063 1.1354386 0.8856029 -8.480176 5.302095 -7.104725 -6.161951 -3.0800354 -11.081222 -1.1915708 3.629622 4.6059556 5.3288317 -4.2888837 -8.735009 -1.8890916 -4.334727 2.0176554 6.659908 1.0329825 7.661646 1.3002874 8.31259 -0.09624398 8.889754 -5.6190805 -0.29227614 0.35639986 -1.3276511 -9.304147 -0.77456486 2.7663605 0.15143228 -3.516046 6.572298 7.529608 3.2608147 2.9237194 5.6678815 3.6585498 -3.154967 2.3243687 -0.8105744 -2.1187437 -2.1422048 1.1090564 -3.2704508 5.1940665 4.6309114 -2.6322036 3.7225564 2.2718396 0.84154224 0.32007724 1.7019886 1.9136281 4.445367 -6.111089 3.2356637 -3.3616588 -1.4625351 -4.552926 1.3133237 1.9883299 5.8223076 -5.4641213 -6.738807 -1.9029653 4.885571 1.8408257 -4.5025764 -0.70763314 1.9201614 7.2420297 -0.5235062 -0.37629768 -1.0239991 0.99553573 5.6431284 0.80980396 0.22342661 0.8466164 -3.404006 -4.9403734 1.6656975 0.80241543 1.7550476 -6.464127 -4.502862 -0.3151154 -0.5424704 -2.82825 -2.1935513 0.7949599 5.723507 -4.942531 -3.28919 -6.5699577 -0.39171714 3.2445402 -4.2971888 2.7830129 4.6756535 -0.20736274 8.142623 3.5891542 -0.46013534 -4.988603 -1.7476104 5.511792 -7.7496195 7.7623005 8.86944 -0.86318755 3.7965846 9.634603 0.41112944 -6.42381 5.6607723 6.681281 -0.6602603 -3.0708382 -3.1944504 11.348029 1.943085 -1.9851618 -2.0507925 1.9335326 7.250143 10.694503 -11.60083 -2.7338228 5.599418 -7.44887 1.8491126 7.2200236 -4.0325017 -6.9818773 3.233806 -1.8217908 0.24080224 8.400164 3.3650565 7.318969 -5.166491 -9.5386095 -0.60864884 -4.8938375 -5.6018744 4.908006 -5.874405 11.414221 5.272808 -6.92091 -0.77603084 -1.5869819 1.2878678 4.7862215 1.2104514 1.5293596 -3.5947833 11.112939 7.3498235 -11.685138 -9.569695 9.1066065 -2.2650394 -6.7809677 3.891449 6.4195247 5.219364 -4.9797716 1.3518537 1.761657 5.014095 8.326313 4.0296 0.16752565 -3.5700362 -5.46544 0.00030635297 5.173215 4.3447638 2.1847131 -2.2674637 -6.276302 -6.4029565 2.1782224 6.4573116 -1.7569256 -2.9818585 4.604415 2.3636434 5.173821 4.8863454 0.15247205 3.9742827 2.0819628 -3.6777248 5.9012804 1.441811 -9.326403 -1.4076896 4.093298 -1.342623 0.8736237 2.6322362 -7.4759974 2.5239613 -10.14532 1.8358568 0.6127598 3.6086564 -4.866649 2.4273076 -1.0053899 4.095399 -6.3835344 -3.6918612 0.73591316 1.8904204 2.638647 0.5796505 -1.270277 0.7248578 2.6917202 -1.1159505 -2.799508 0.026714202 1.3594418 -4.7956443 2.2082126 -1.7650733 -6.24882 4.0738354 9.260433 4.7522764 0.96865124 1.7672775 -5.3404617 -1.410181 8.338595 -4.5741754 0.25172296 -5.0101423 1.1807213 -7.521232 -3.150947 -0.05317866 -1.6073681 -0.4575824 1.8574512 2.13368 5.5853114 -2.3127856 -1.8839109 0.2986167 5.3473744 7.617893 8.518929 -1.9738033 -2.4176104 0.9071884 -1.440598 -0.68315953 -7.8829374 -2.3092222 -0.68897265 2.5020397 7.2205048 -0.9718603 3.1846766 0.5035069 5.6756716 -2.3122382 10.290444 -2.2949357 6.8634787 -2.2099085 -0.18914935 -8.157608 3.0849938 -0.26935548 6.109543 5.647471	N-hippuryl-N(6)-(carboxymethyl)lysine is a lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with hippuric acid.
10678694	1.387989 2.797753 -0.5288173 -0.6465714 -1.5772057 -2.4622803 -2.1652465 0.13031599 1.3519588 3.437286 2.6151106 -3.2723172 -1.8300151 5.542301 0.60707843 0.14593962 5.931504 -0.5455153 -5.9920254 2.7765586 -2.1514733 -5.7868905 -3.526959 -0.9402596 -3.3179276 0.9582781 -0.024161045 6.4310074 0.14199522 -2.7463305 1.2495458 -0.40665814 -0.29319295 3.086614 5.3065815 0.17936169 -1.5928354 2.0999584 -3.2676754 -1.0461146 -2.9132862 0.6247105 4.2699127 -1.1550953 -1.3693436 -0.78525573 1.1660016 0.17924261 0.45012423 3.1745925 2.590643 -3.232051 3.3654273 -0.18077952 1.0971667 2.7201366 -0.14066346 1.8210117 -1.6093507 -0.8794745 1.2993743 -2.0676148 -1.5580032 4.810022 -1.5470004 -2.2788534 1.9952942 3.210296 0.5930563 -2.512579 -2.2532809 1.9621239 -3.013852 -0.5440035 2.062708 -2.8541946 -2.1946356 4.26674 1.4127297 1.7179905 -1.6130552 -1.1729547 -0.7569931 2.4047868 0.8916138 -1.7917585 1.5568433 -1.6555665 4.4885345 -3.17401 1.916966 0.33950806 -0.31760842 0.0049901195 -1.6195303 1.3718016 0.09273005 1.9259892 -1.5699103 -2.4146447 1.0201907 -3.5857503 -3.4472368 0.06860213 3.627589 2.6936963 -2.6135254 -2.4642093 -1.6915224 4.0773635 -4.390056 0.22043872 1.6530149 -0.7255635 3.7427669 -2.6869826 -0.3605538 -0.22953147 2.8425379 3.3195882 2.7023492 1.3640655 -3.0552487 -1.1321642 3.59134 -6.001946 5.247601 1.823308 -2.1723151 3.4717033 1.8573287 0.63693994 -3.4704125 2.1413143 4.969361 2.2841423 3.3797677 1.8158294 3.9156053 4.8949456 -2.6238854 0.21120436 0.292347 2.1146579 3.0762935 -1.7856907 -2.7678485 3.7954726 -3.2565432 0.030316144 0.2590887 -0.78199923 -4.2983723 -0.1602898 0.83020496 -1.0837564 4.1777716 1.634246 3.9951863 -2.529212 -3.9650586 1.4592154 -3.146514 -2.1435425 -3.6544755 -0.95374024 5.9669056 2.1977096 -3.7739367 -1.0144222 0.9708069 3.6848857 0.8406566 -0.067046836 -1.4430147 -1.8881005 0.91090524 3.8039277 -0.6253557 1.1107397 -1.3307904 1.5667713 -3.5354598 -0.12849964 2.078624 -0.8534598 -1.2460234 0.16935858 2.1648245 0.8549503 2.3348966 3.1211567 1.620217 -1.0746394 0.7033366 1.2198544 2.0868945 0.07740913 0.6088504 2.030007 1.2810515 -0.487944 2.636133 4.096276 2.0982811 1.8905232 1.2428864 -0.26398572 0.564461 2.2775683 0.8664985 0.26921636 -1.9466629 -3.0579884 0.09255491 1.2267475 0.42438015 -0.92293835 -0.51091504 -0.57974225 1.3134401 -2.3944516 -2.0499485 1.3805523 -0.25816423 -3.4507556 -2.047608 0.3428746 -0.31359023 0.8328708 0.615944 0.44997048 1.1915764 -0.3282158 -0.31509832 0.7250686 2.5359027 0.051242173 -2.1349876 -3.045225 -2.161855 -0.85323066 -2.0989296 0.6369563 -0.5296312 -0.6284405 -0.273704 2.216793 -0.43183538 -1.9536302 1.8793837 0.9910231 -2.17894 0.40365434 0.9907099 2.1988225 3.1267774 -3.0043259 -0.42492625 0.4477266 -2.388535 -1.1011205 -1.881787 0.081870586 -1.5937574 -2.321241 1.4152465 -0.501669 2.5771294 -1.3772815 0.46287 -0.76399726 -1.309796 2.5135808 3.9992256 0.9360951 -0.44432402 -0.35159647 -0.5570943 -1.9318817 -4.477818 -1.2808101 0.25491345 0.85940415 1.0410638 -3.0819366 -4.1058297 -0.382238 5.331534 2.320389 1.03252 -1.6302886 6.568389 0.5306512 -0.9942425 -4.974114 1.5435387 -1.4913914 1.4932593 2.6380975	Paeonilactinone is a cyclic monoterpene ketone that is bicyclo[3.1.1]heptan-2-one which is substituted at positions 4, 6, and 6 by hydroxymethyl, methyl, and methyl groups (the 1R,4S,5R stereoisomer). It has been found in Japanese Paeoniae Radix, which has been used in various Chinese medicinal preparations as an anodyne, sedative, antispasmodic, and astringent. It has a role as a plant metabolite. It is a carbobicyclic compound, a monoterpenoid, a primary alcohol and a cyclic monoterpene ketone.
53356745	4.59659 15.895128 5.371017 -15.453017 5.0031705 -23.742287 -3.2542448 12.665285 -5.0969434 7.8537126 11.491867 -22.613295 -3.853947 -1.0776949 -2.2568333 -7.1783357 -2.3089921 6.1707306 -32.262226 5.7757854 -18.554033 -17.50709 -5.154997 -29.645311 -11.83262 19.229841 3.922794 18.506807 -11.011345 -14.303574 3.708435 -9.963185 -0.6323782 17.576971 23.133434 12.848743 -12.056471 32.28421 -6.333261 15.809955 -12.436641 -17.751242 -4.5730057 -5.423918 -23.806715 0.43776453 -5.3843637 10.684161 -2.6572943 24.013275 20.115427 7.475894 15.9835205 11.588113 19.947062 -14.621224 3.8279114 3.677674 -1.9107962 -8.41001 -1.3151788 -27.960966 8.346878 29.741524 8.58752 1.6609408 1.146054 -0.9190994 3.1662753 -6.773794 -0.18451862 -0.10895836 -15.711684 15.408503 -4.6429625 -0.11377819 -10.427773 16.215677 2.6948402 5.0287995 -19.270279 -9.627666 -0.5924638 15.399986 6.2591577 -4.1952534 15.638079 8.974402 29.77659 -12.119862 4.630388 9.29052 10.515174 -1.7581613 2.2760615 -0.7992233 8.275545 0.9255281 10.548241 15.541362 17.707502 12.411419 -17.836594 -4.046325 -10.931134 8.607598 1.4325885 9.176879 8.317244 20.741497 -15.6305685 11.136283 -14.367403 -3.0895777 11.829089 -8.308069 -5.724806 11.2325945 18.96325 23.422808 28.135225 10.650326 -25.970177 -2.3359542 9.851392 -36.23534 22.627098 28.500359 -4.9138627 16.651478 24.58238 -8.81757 -14.840354 16.01377 26.848051 -5.4629335 12.281065 2.4769495 35.767635 2.7961364 -17.102755 1.5512469 3.4987452 12.611472 34.621677 -33.93195 -13.339451 29.534843 -22.982203 4.2715898 13.573132 1.6843455 -20.63096 8.774083 -10.554527 10.847132 23.417166 26.647718 37.983513 -4.2493157 -26.952892 5.366395 -18.0239 -15.755917 18.058464 1.5683037 28.750614 19.193699 -14.013604 14.023742 11.859032 27.021477 1.5581961 -1.1463826 -7.0373588 -1.3654784 35.899967 18.775839 -27.575935 -29.710161 -3.23965 2.7483137 -15.523627 4.3115635 16.803957 7.200519 0.6998712 -3.8620627 14.288063 18.431864 9.090232 29.591578 -4.480108 -1.2113025 -0.6650206 8.069699 2.3122857 14.85491 8.536755 1.8712287 -13.646373 -2.5064757 11.442332 12.571761 8.50007 -14.819875 0.017880261 2.2704704 3.5425768 6.93138 -3.2344408 -3.1640525 6.341451 -16.60788 -3.7890716 4.1048427 -17.661331 -0.1667028 22.198393 -11.999019 -9.29327 8.244667 -8.920966 13.969593 -37.85865 -2.7320087 -15.74497 1.9652916 -12.215891 18.595093 0.23616242 6.1603494 -12.143353 -5.968214 1.0909963 -1.5270687 28.070595 0.9921689 -14.116494 0.14486067 -3.5022476 -7.6386447 6.6745777 -6.3665586 15.963617 8.492341 2.94586 -10.285152 -8.740398 13.802101 14.123875 0.14811355 -4.3664427 11.263694 5.482655 -0.99836147 10.782339 -23.515932 -16.29936 -3.152141 0.4872468 -13.328227 -0.4171529 -9.165236 13.584822 -1.2228107 6.5310464 -11.405821 20.986517 -8.980377 -8.901108 -7.107404 0.30201402 1.4949512 12.411785 30.09749 -10.747946 -15.172493 17.835487 -4.9575753 -7.1825714 -5.985808 -6.759483 -3.8692122 25.212105 2.880572 -0.03478588 -3.2440472 17.8914 12.345268 17.929161 0.4613061 22.235313 -4.6850643 6.7424207 -23.539513 7.9249783 -1.9068639 14.715818 12.7491455	Ins-1-P-Cer(t20:0/2-OH-24:0) is a ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid.
4740700	-0.089007944 2.7220035 0.46669012 -2.6347928 -0.107344255 -3.8379233 -3.3798513 2.3704915 -3.0732706 1.9667964 1.8372618 -1.9121975 0.54082966 1.5024736 0.6138381 -2.8567722 0.7556197 0.6015252 -2.723188 1.4107097 -3.4015162 -1.1548234 -1.1854957 -4.0218525 0.10785994 0.6259569 0.51628345 3.0829341 -1.258097 -3.1051183 -2.61477 -2.3588288 0.82510746 1.2435143 -0.0386893 2.036407 1.7662914 2.175589 -0.25373647 2.5939178 -2.4755292 -0.0038849115 2.4944575 -1.344442 -3.1867921 -0.585302 2.676335 -1.2590425 -1.5180031 0.8654733 3.8543622 0.7190137 1.7168903 2.3051481 -0.91986173 -0.6586769 -0.040825307 -3.2012718 -2.4431102 0.36329794 0.13657108 -0.66706294 -0.29011935 1.4219484 0.18364185 1.5970185 -0.7998678 -0.78275543 0.8234447 0.27065063 0.2911605 2.5290968 -2.1838336 0.0138694495 -1.7774687 -1.2003812 -1.3602444 1.6674196 0.72968227 2.7180464 0.6848171 -2.5992057 0.56258035 -0.14874296 -1.0704753 -0.5967665 0.8250968 0.07143076 1.8653889 -0.07331142 -0.50098133 -1.0300528 -0.029036544 0.61488503 -0.34107175 0.4266324 -0.26848286 -0.059731983 -3.1725807 -0.43346477 -0.55442494 -0.8786069 -2.045264 -2.218062 -0.3912008 0.876251 0.6329303 -2.9478111 1.3343091 0.76174283 -0.86776644 -2.194266 -3.6289895 -0.9970187 2.2272604 -1.6590893 3.2917233 0.21914884 0.34208038 2.471817 1.7598319 -0.75557476 -2.7192397 -0.89839107 3.0620403 -3.6865623 1.4373897 3.2153964 1.3421832 -0.1710629 3.688783 -0.382729 -3.0142236 0.6836066 2.4824157 1.5731208 -1.0256623 -2.5093775 2.6427317 1.2245839 -1.2983912 0.5045664 0.19791132 2.861449 5.3543625 -4.270006 -0.14697312 0.9865532 -2.6141553 1.8875577 4.348301 -2.7387843 -5.8360815 -0.058269933 -1.0383303 0.22711045 2.0455136 0.5923445 2.0564795 -3.167973 -2.9992104 0.62319493 -1.3497843 -2.5660026 2.3892424 -2.0874355 4.409414 1.7338512 -1.8735301 -0.10814883 -0.022457838 -0.24351636 2.6265929 0.5138072 1.6569251 -2.4139063 3.2715943 0.32387406 -3.4306588 -2.4693747 5.423941 -0.025191374 -3.0897908 0.2237761 2.5660987 0.6588058 -3.6669164 1.9362072 -0.9611413 1.3354511 4.509074 0.92336106 -0.67036957 -1.6535861 -3.5421627 -0.5430385 1.7775863 1.7672163 0.1020233 -0.9550878 -2.0268238 -3.9920871 1.0808632 2.5286846 -0.41503456 -0.6054587 1.1539171 -0.11003482 3.021065 2.0647824 -0.8237624 2.795454 0.8804054 -0.41350284 2.7695193 -0.7727641 -3.4146957 -0.34148878 0.78464323 -1.1666236 1.0024132 -2.8141315 -3.4451554 -0.020576835 -4.9674473 0.4529127 3.049276 -0.04622233 -1.4586196 -1.5227376 0.38180998 3.4229932 -0.18097538 -1.3474861 -0.18518537 0.13081455 0.71191454 -0.69262624 0.8205097 0.3141712 0.7791079 -1.6506587 -1.6566219 -0.39585528 0.5390367 -2.2809525 1.3366628 0.54200965 -2.5663018 1.1835165 2.249681 2.9184012 0.65579486 -0.6194425 -1.6694144 -0.034047797 3.2117522 -2.2492592 -0.32410613 -3.7461622 0.3958264 -1.9527237 -2.0637674 0.83340526 -2.2436264 -0.079301775 -1.1888009 -0.17563756 1.3861766 1.2497944 -0.42807123 0.020367041 2.987426 4.4124684 4.3408127 -1.0708878 1.6233311 1.8130629 -1.3537459 -0.7369412 -3.3061285 -3.139319 -2.5512083 1.3466399 2.7091687 -0.6536848 2.947446 -0.8885989 2.6183028 -0.5435021 3.6171103 1.4443729 2.825114 -1.112708 0.7079593 -2.2877195 0.5345447 0.089582 1.6226273 2.68264	3-phenylpropionate is a monocarboxylic acid anion that is the conjugate base of 3-phenylpropionic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a 3-phenylpropionic acid.
10624	-2.6725676 5.6262174 -2.1330159 0.482505 3.1334808 -5.8660135 -2.4072013 3.5912282 -2.0946438 2.7692363 3.4689035 -4.411745 1.5455785 7.380013 4.8202567 -1.1429999 3.0611968 1.0058954 -10.741376 6.4526086 -4.4439335 -3.619401 -2.455842 -5.4963493 -2.213726 1.2090902 -1.0718896 6.0548477 -1.5276093 -4.5947547 -0.72950006 0.9720047 1.3404794 3.6284595 4.503371 3.0532005 0.4820854 6.059101 -1.0563753 -0.98662704 -1.7156432 0.89639354 -0.37420595 -4.456938 -3.1500044 -0.93125516 5.4298415 -2.8871415 0.3893042 2.3446486 5.1536827 -2.1746578 4.0078106 2.2811112 1.473107 -2.8621986 -1.2212998 -4.357001 -4.957061 -2.9525552 -4.018677 0.10662413 2.2944908 5.8213415 -1.9808025 2.3759656 -2.9506166 -1.292984 0.5833737 0.63092345 -1.139766 2.8060355 -4.1619544 2.2674263 -0.788403 0.28971344 -4.2894864 4.160806 5.1132526 5.8171344 1.073983 -0.7004866 -0.105809495 0.31197044 -1.6838026 0.1359492 5.153924 -0.67408556 5.085072 -1.6771839 -1.5821711 -0.22926566 -0.050009444 -0.72346765 -0.30678707 0.84532464 1.4673823 -0.700033 -0.18626386 -0.41935855 -0.28489852 -1.4344598 -4.6993427 -1.7941817 1.4190413 0.8064188 2.8930986 -4.70181 1.2348541 3.0404239 -3.8947334 -3.9471927 -4.963038 -2.5641093 5.7528954 -3.3228807 3.041677 1.8052074 0.4353801 5.473816 4.2822075 0.8120252 -7.5158277 0.968243 5.430454 -7.997202 6.3945494 5.39839 0.1315002 5.1873765 7.5556736 -0.3773388 -8.434341 4.444586 8.133268 2.3149085 1.7344936 -4.5517387 4.7167587 6.056957 -4.4328346 0.7323663 -0.64652133 3.2517254 7.7886753 -5.6009383 0.35811204 2.8750868 -7.396388 4.1538515 6.8502817 -1.9602293 -11.992209 1.3489342 -2.214765 -0.036390245 5.3078227 1.2785358 4.6653323 -6.5079646 -2.3589556 2.0451963 -6.172293 -2.9447393 4.017303 -4.123612 7.863626 4.673078 -2.0980606 -0.10828009 0.9831204 2.5446348 5.1183333 -0.41709474 2.3417234 -3.9244022 5.317359 1.8497481 -4.42229 -1.1280427 5.664304 -1.2565076 -4.1423264 -1.6087662 5.94183 -1.8430598 -3.6256258 2.826794 -1.461823 -0.29096508 6.861675 1.7535467 0.7584489 -1.0932194 -2.7598035 0.68404895 2.4844828 -0.9861878 -2.628043 -0.42973733 0.6591073 -7.4089212 4.4235487 0.044313878 1.5562713 1.1060123 0.21270823 0.55161756 3.8676438 4.576434 -1.7150488 6.013429 2.1174684 -1.0756006 4.682699 1.3499501 -2.7940605 5.2814116 1.3182737 -2.0985224 -1.7225604 -5.4129753 -3.1381166 0.5499412 -5.5903616 -2.7843194 2.1261456 -1.5212694 1.2882684 -3.0386121 1.5574495 5.5399604 -0.5342034 -0.4983791 -2.0061183 0.72771454 -0.17344894 -1.4813007 0.23423146 0.05609553 0.9868392 -2.322847 -1.0641415 -1.247873 0.9527379 -1.8849616 0.80492026 0.21804662 -0.9860791 2.777192 2.2385714 2.052194 2.0321927 1.1156796 -3.708345 -0.21694396 2.3853445 -8.302592 1.1009313 -2.8778927 0.3159352 -1.3519969 -3.7904706 0.8652959 -2.4106684 0.32747513 2.1676567 -0.84743524 1.4336203 2.5792527 0.59632605 -0.41549632 1.9344327 4.2720823 9.297587 -1.6528764 1.0098153 -0.22559011 0.707689 -3.5266812 -3.7385726 -7.541141 -6.8412747 3.8377602 2.4123952 -4.937243 5.51862 -1.397326 4.4604487 -0.7992485 1.6903093 -0.4166221 5.477044 -2.5449977 1.379424 -3.3636198 0.307721 3.0525107 4.386434 3.329586	Psilocybin is a tryptamine alkaloid that is N,N-dimethyltryptamine carrying an additional phosphoryloxy substituent at position 4. The major hallucinogenic alkaloid isolated from Psilocybe mushrooms (also known as Teonanacatl or "magic mushrooms"). It has a role as a hallucinogen, a fungal metabolite, a prodrug and a serotonergic agonist. It is a tryptamine alkaloid, a tertiary amino compound and an organic phosphate. It derives from a psilocin. It is a conjugate acid of a psilocybin(1-).
10249353	3.621697 4.051613 2.057291 -7.8066797 2.8675268 -3.7992578 -3.4294376 6.7498302 -6.613978 3.8512185 6.0499926 -9.4351635 1.6928669 -4.5083838 -2.7806895 -5.076806 -1.6685011 6.6771126 -9.47212 -1.9480793 -5.7047477 -3.3916743 1.452683 -14.723367 -2.2726622 8.184231 0.01863249 9.084799 -7.164952 -5.838113 1.4571928 -5.7868695 -1.2289957 6.2952266 7.0152373 5.8829846 -6.179342 16.588202 -2.54924 8.511753 -3.0248232 -10.028514 -0.30417055 -2.9732676 -11.023446 -0.9512342 -3.288223 3.8911784 -0.09667133 7.5947533 7.9968047 3.9942367 6.1268215 6.368493 4.6710706 -8.510561 2.356184 -2.841915 0.8291028 -2.9718134 -2.8926706 -12.45898 0.7969837 14.486632 8.058679 0.9643711 -1.6501602 -2.4505386 4.0994086 -1.4578414 -0.9375939 -3.3610728 -5.2783427 7.2179985 -2.2959743 0.5129547 -0.86855423 7.0273905 0.95356166 0.9158149 -7.7995405 -1.9400313 0.4635771 7.8771563 2.4308977 -0.061846577 3.885806 3.661439 14.241017 -7.1316395 3.5215986 8.506338 6.2500663 -1.276935 1.2330908 -1.7174128 2.5110066 -0.9042825 7.6104603 9.021512 5.969784 5.451919 -5.1078124 -0.17086196 -11.248393 6.814891 3.1232772 1.022566 3.599228 11.317496 -5.133643 7.307206 -9.139345 -1.7037462 1.2911382 -0.51288396 -0.9390606 4.55248 6.817791 10.473674 13.073715 4.2906513 -8.042519 -1.2229043 3.8779604 -16.717512 7.863616 11.079203 3.032253 7.4954715 13.674155 -8.830277 -4.47045 5.6742034 7.6212964 -1.6988492 5.7811694 4.41609 14.758608 -0.23692487 -8.389542 2.0535347 -0.7762909 4.929244 12.24609 -17.098568 -6.195909 12.353263 -8.994292 2.4726202 3.753111 0.42615122 -6.802669 3.2147245 -7.0795894 4.5932565 7.1182375 12.098416 16.929485 -0.75198203 -11.7916355 2.1173487 -7.422754 -8.555579 9.150969 1.5655663 6.7006454 11.428801 -5.978424 8.889255 6.0247264 10.813864 -2.1921737 1.6535985 -3.071919 -0.9251331 15.468956 6.105907 -14.788857 -15.36171 1.5100223 1.8724375 -5.3071904 1.5583231 8.408073 5.316068 -2.4881084 1.2783444 5.627664 10.405341 2.0276227 14.677814 -3.5813992 0.13980009 -0.6934165 0.58765924 0.9687444 8.628243 6.161997 2.5474684 -8.621502 -1.6167864 3.5598857 4.6660156 1.4163373 -9.117199 0.8494357 0.98569375 -0.77681327 1.736053 -6.190691 -1.8110869 6.9898615 -11.390461 0.65242374 -0.7663288 -8.607429 -2.4966323 9.647827 -3.5401008 -4.1116548 6.953376 -6.8593187 5.4737535 -21.142614 2.860098 -5.5166397 0.011769608 -7.6901593 7.9006586 0.13178942 2.1689403 -6.5372386 -6.069422 0.53869903 1.9086385 13.60932 0.6133765 -4.8985486 1.8127463 -0.795895 -3.431354 4.6927676 -2.546349 3.3480906 3.716487 4.425643 -2.7504132 -4.6252337 8.194604 6.4191003 -1.7280135 -1.5465587 1.4594985 1.7045748 -3.473055 6.421604 -8.577796 -7.9645104 -5.6836696 2.1108987 -6.424692 -1.2260269 -6.1361685 7.570218 -0.30041724 -0.4273746 -8.4135475 8.191401 -3.1484184 -6.216771 -5.461306 2.7332957 3.0785892 0.2948239 12.171759 -5.4615526 -5.531041 8.877965 -4.759466 -6.2338963 -1.9188299 -3.9762933 -3.2419415 9.748563 5.1654224 2.953658 -1.8953941 7.10457 6.6840296 9.768638 3.7226377 7.123187 0.26564714 5.117146 -8.754285 6.8247027 -0.8879745 4.5803556 6.543427	Nonyl palmitate is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of nonan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from a nonan-1-ol.
57339307	7.831415 23.241516 5.273527 -12.861062 10.254601 -28.650684 -4.137539 21.094772 0.2259405 15.509655 18.415121 -22.96847 -1.1096355 4.831559 3.609469 -11.265176 4.194258 4.879932 -40.887444 13.152647 -25.191868 -21.13587 -17.87648 -29.556454 -17.992867 15.0892935 4.6484556 24.91388 -12.7784195 -17.803179 1.7360116 -4.5391984 2.4183767 21.009018 24.712608 13.431638 -2.2027411 33.12437 -2.991827 10.325191 -15.249607 -8.508611 -5.926874 -9.034663 -28.93659 -0.9498031 3.805065 3.8417723 -2.2565022 17.386824 26.18949 3.9667878 17.223322 15.880411 22.652594 -13.19168 5.0543957 -1.6483722 -6.7790747 -16.221107 2.39323 -23.92117 13.27856 29.110678 2.3878121 -0.8215866 4.18561 0.15352446 7.4656854 2.3311896 -0.27462387 4.7690916 -24.443989 16.625437 -2.6634564 3.8251379 -17.161327 15.04212 6.518465 7.5133867 -16.18267 -11.005367 0.26613176 15.816258 4.4141703 -3.9688554 16.903322 9.422672 28.390863 -15.650164 -1.6540605 5.279414 12.738014 1.9584844 -4.53961 -1.7918457 14.753874 -3.240545 11.531953 11.807991 16.012844 14.572918 -16.746943 -2.8434947 -9.432617 3.3065035 3.0046048 3.5969968 10.853272 31.028952 -22.368542 2.665658 -19.533684 -3.892682 15.415825 -4.7737155 -4.062748 6.2050505 19.233522 22.877825 28.266428 3.8698735 -33.590515 -1.17332 13.944046 -34.494556 34.394978 25.244759 -3.1020408 25.447872 24.9156 -6.6114326 -21.175604 23.22448 32.814636 -3.6006966 12.554077 3.8442562 39.667248 13.743738 -9.584421 -4.3004274 4.861715 21.359238 38.236782 -36.998047 -12.105996 36.614544 -31.552801 5.8845468 20.065283 -0.18460777 -29.402433 7.620615 -14.105698 10.286925 26.180302 31.344471 37.744465 -11.577697 -22.560385 2.9441848 -28.163301 -17.226536 16.269985 -8.884108 36.017216 20.661217 -18.990501 5.307508 10.383323 20.744434 10.833492 -6.0611672 -1.3059347 -6.869076 37.83179 14.083722 -16.020824 -18.590406 2.654587 -1.3804657 -11.394741 -0.6197279 22.97049 6.9685698 -4.042457 -3.8239198 9.545812 8.3472805 17.812252 24.365463 -0.92925924 -5.114706 -5.7467637 9.575134 2.5937326 3.813905 3.0637481 -0.47120398 -15.142428 -11.700624 15.729231 18.833214 5.4164863 -6.070823 3.067406 -3.5841298 11.7998705 13.628219 0.7367727 3.5479853 6.1790895 -5.895033 0.40439647 10.859794 -13.960323 7.1148005 21.185183 -6.3691587 -7.4991217 -2.8909535 -12.118251 12.783927 -35.555157 -8.019766 -11.495209 2.269429 -5.5578575 7.0215936 -1.0176284 14.466359 -13.008871 -9.607775 0.091781974 2.020701 29.15026 -2.6298604 -7.779451 -3.3337178 4.7619023 -3.8414133 2.6057005 -7.983465 16.589788 2.3966544 3.7729478 -12.421557 -8.294326 6.1941996 20.155071 6.884252 3.7885456 3.941903 -2.0787852 5.070728 10.288117 -28.6337 -12.884655 -6.383592 -2.1630547 -15.209599 -4.386021 -7.3396373 12.475529 -4.070145 9.209581 -5.491801 16.866287 -9.513225 -5.5464807 1.2126397 12.752067 -0.31097722 22.513884 17.179985 -8.664549 -18.480825 7.970526 -2.9541445 -4.1096516 -8.292269 -10.846986 -2.003515 21.179255 -5.896718 1.6575164 -6.2525997 15.118163 -0.10098741 21.681984 -1.8241146 20.672901 -6.0875964 5.645334 -26.17263 4.1805034 7.4929357 11.183657 13.071607	3-hydroxyhexacosanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyhexacosanoic acid. It derives from a 3-hydroxyhexacosanoic acid. It is a conjugate acid of a 3-hydroxyhexacosanoyl-CoA(4-).
56601655	4.4255195 5.59172 -4.1672487 -2.0983083 -6.9746146 -3.2601173 -8.342064 -0.49486557 4.050019 10.316625 9.811658 -8.546437 -1.7456622 17.15032 5.0469823 -1.6301517 15.154424 -2.838924 -11.824519 4.072276 -3.7711694 -14.373877 -10.179644 0.28863117 -9.668222 1.4928901 -0.104139805 19.205729 -0.18407673 -9.230864 2.2097855 0.5563201 -1.4882703 6.7785015 12.796067 1.268281 0.055818826 4.797784 -6.3421655 -1.1480405 -4.2190948 5.3347416 17.362297 -5.5422153 -3.2919078 -4.6008754 2.3124404 -2.2946694 -1.2404292 4.7458487 9.179958 -7.899242 7.2577806 2.358058 1.7742025 9.999337 -0.64475346 5.3397274 -1.640125 -1.684595 8.867116 -6.9423037 -5.13205 14.210735 -6.3575826 -3.1218798 4.6020274 6.1179304 2.60953 -3.0115435 -5.6453547 1.777264 -9.094083 -2.6405978 6.4128075 -5.41392 -1.9408505 14.117179 7.003209 6.6342106 -3.7930474 -1.7444377 0.43949428 9.462719 3.5916474 -6.4131722 3.0191941 -7.9632792 13.565551 -5.6911535 3.7808664 -1.7025374 -2.8311787 2.548868 -2.1989236 5.9974165 0.81443346 4.993569 -7.134739 -4.891675 -0.20502654 -13.917343 -8.190802 1.5420855 6.9102826 6.837113 -7.089557 -11.344167 -3.6874542 8.128042 -9.857173 4.5121884 0.80636746 -2.8946483 7.679673 -5.866374 -0.12740803 -2.7493072 7.4770484 12.023949 4.7486396 3.5053983 -2.3555088 -2.8439577 11.362587 -14.862012 12.282245 3.3815598 -3.6484551 10.301511 4.2014647 2.0892735 -12.13736 2.2486467 12.897019 6.1586175 3.4316955 4.2918715 11.52484 12.550263 -7.295806 -1.2652466 -0.4843784 7.471889 3.1829457 -10.070913 -7.6005483 4.4669576 -6.9665413 -1.6933569 -5.242936 -4.8695393 -12.883075 5.334427 6.7372427 -4.3585763 5.960889 5.298306 8.422361 -7.2487435 -5.436331 4.3417935 -6.644822 -6.233297 -11.88662 0.23760535 9.5971985 3.7605422 -8.691948 -5.263103 2.0026581 8.039288 0.9732354 1.3620789 -3.858111 -4.791318 -1.6640267 8.695044 -1.2730278 3.5238104 -3.4231923 5.1544514 -10.512874 -2.7901347 6.9512954 -0.7064311 -10.203416 4.5735373 2.9848027 1.2344996 8.384454 6.449248 5.2473083 -6.5160313 4.7417994 0.103205904 9.77196 -2.8039596 1.6732876 5.16136 3.7847686 -1.3113323 5.2650995 11.466105 3.233542 6.628143 7.7054167 -4.6111894 4.6140676 5.6168237 0.611967 1.4300386 -6.0216813 -9.126968 3.9367177 2.2074072 1.6121652 -2.7340312 -0.38496494 2.5385032 6.816053 -7.1336412 -6.651931 0.058637545 0.02225376 -9.991126 -1.9664297 1.8220401 1.9210645 6.0303917 -1.3220434 1.7416714 6.7522736 -6.501395 3.2099452 2.9723265 3.702159 -1.2793542 -2.7917786 -13.122612 -7.2234244 -0.8452201 -7.7252545 1.7720342 -7.318137 -2.1581435 0.5354639 7.6433153 -5.622485 -7.012124 2.9292634 3.9870882 -3.362014 0.939136 -0.50930446 8.455986 7.3636556 -4.9687138 3.4986732 -0.97413063 -9.509833 0.32518697 -8.399349 0.42001152 -7.899541 -5.0955954 3.5988734 0.05588776 5.5577617 -2.1012747 1.6625075 -2.9372463 -3.8731866 14.893197 7.187973 -2.5950816 -1.2287256 5.4646063 -1.8192168 -7.6201496 -17.985826 -1.5334394 -0.9745154 3.1999283 0.9542314 -7.77437 -14.194872 1.8725047 13.303741 6.378956 6.4089904 -0.1589781 17.136717 4.9164224 -5.476094 -15.565399 4.038362 -4.149821 1.0812713 9.3582735	Dysolenticin B is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a butenolide, a cyclic terpene ketone and a tirucallane triterpenoid.
91860550	-4.956356 8.111125 5.0126762 -1.407585 0.6082785 -25.615894 3.3619866 -0.6553954 15.08327 6.551408 0.10824731 -6.486123 -11.610265 6.0927653 6.2101192 -3.7564156 6.811029 -12.336333 -29.572002 14.314035 -7.3989763 -20.366785 -15.047813 -6.9445653 -10.333954 2.3519666 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.166449 4.099534 11.654038 20.687265 1.2367091 -7.1271267 13.269584 4.091503 0.8342877 -13.337427 6.0249057 -2.0362947 1.4981011 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856937 27.357178 9.783367 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.7517495 13.490625 -4.5840907 -3.7552876 6.6704774 -9.294312 2.6850896 6.658256 -8.997618 0.89066756 6.902431 4.9555616 -0.9974687 -9.1459675 1.5526876 6.1811037 -14.957155 4.747697 -0.79038644 -8.881934 -22.732826 13.487683 -0.31028906 2.82367 -13.293353 -9.887864 -8.037346 4.2487574 7.9410944 -3.812912 11.709258 3.644156 11.226466 -3.7008882 -1.9309231 0.49266824 -0.31229517 6.442786 -2.9663703 -5.6519465 11.8098545 3.6387491 -0.53201485 -4.7816215 12.958442 -0.9578761 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.1573186 7.9028873 12.826273 11.207603 11.503091 4.4100194 -14.28906 -4.9064927 9.729335 -24.354027 21.824532 11.18357 -15.604641 11.257681 0.5457123 7.1940475 -17.730225 22.747013 26.90091 5.0258827 5.823395 -4.662908 22.806746 17.912111 -10.264706 -0.6671397 4.7250714 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686739 2.357654 10.4593525 5.3372397 -13.343934 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.62755 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.674989 -15.675987 0.27128237 10.221562 14.771436 11.504004 -2.3691032 -4.4036617 -0.15077205 18.951862 18.426796 -4.70821 -3.5937338 -13.192573 2.7359288 -12.779517 1.0429624 1.383408 -4.340349 3.0244102 -10.050365 5.018941 -0.652699 9.544186 6.7722225 3.7283998 8.288073 0.8703673 9.529584 3.0175486 1.7790236 3.1550965 3.2426007 0.31477737 -2.7119968 6.910839 17.615334 6.106352 -1.4076204 -1.606561 0.8984368 -0.24386114 10.032388 2.6191208 -3.2796798 -8.916224 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291832 6.8063073 -7.090293 -2.480309 0.6269701 -2.473406 13.039026 -5.89617 -11.714987 -12.208285 5.221115 4.565081 7.541185 -0.607777 3.1479428 2.1347368 1.5680689 -2.7243195 2.2462053 12.754896 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474015 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563267 5.1177063 4.639448 -8.071118 7.3378763 7.558364 10.061699 0.7078283 -18.551647 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.51759 0.63512284 2.4410276 2.2608433 19.47732 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.83505774 -2.4357896 3.9907255 0.69037354 13.142958 -12.096895 -7.1040807 -4.105922 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.03541 -3.5352736 -4.2553444 11.556312 5.5166593	Beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-D-GlcpNAc is an amino trisaccharide consisting of beta-D-galactopyranosyl. 2-acetamido-alpha-D-galactopyranosyl and 2-acetamido-D-glucopyranosyl residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Gal-(1->3)-alpha-D-GalNAc.
440215	-2.0672166 8.050625 0.8202688 -2.8554301 0.75235665 -15.206754 -6.495689 3.4759274 2.581808 3.1908576 4.474718 -7.873069 -4.980141 10.951297 6.4390607 -3.4239006 5.6084895 -2.8944428 -18.362795 8.316113 -6.5440483 -8.554747 -5.3252068 -7.206852 -2.634753 -0.008288771 -1.0318377 7.555349 -1.251761 -5.764648 -0.59130394 0.13771817 4.8388186 4.775706 7.2567716 3.4191976 -0.5155498 5.9874654 1.1549954 -0.7918398 -6.290027 3.854025 0.54878044 -4.6671853 -0.10296363 -2.5522463 6.597277 -0.76820135 -0.55203366 11.480532 8.847266 -0.8705742 6.739926 2.9527597 3.2213824 -0.0037210695 -5.163971 -2.3378322 -5.764345 -0.31720582 0.4078598 -3.1067746 -2.0939999 2.4579055 -3.2726715 2.4697957 0.4849342 2.405321 -2.1793935 0.106083915 0.43249038 3.0578823 -3.906834 3.1126685 -1.246895 -5.1353397 -10.756738 12.837645 4.297883 7.53326 -0.60468143 -6.819386 -0.118405975 0.7231236 0.59372926 -0.88217086 5.264788 -1.4431765 9.831151 -4.8183374 -1.8792237 -8.0452 -1.2744982 0.983724 1.4181187 -2.3242104 3.312375 1.8266144 -5.131633 -0.9611575 -0.6387888 -5.0349545 -9.96563 -2.1048903 8.827542 3.3560178 1.0988623 -4.2260413 3.1059766 0.9021456 -5.160047 -0.62271094 -1.5217854 -2.8009636 12.613958 -8.292195 0.2699324 1.9566908 6.114113 9.17204 6.5756354 0.28778735 -9.56981 -2.681994 9.780306 -13.698906 9.462387 7.762576 -6.3919806 3.619488 3.936878 2.8804653 -9.51117 7.32113 16.206854 6.1787624 0.0578852 -7.190116 4.8586016 11.373737 -5.823132 -0.54143894 1.0163647 6.3415446 18.526546 -7.511626 -3.7903442 6.3341475 -10.340179 1.9454157 14.019982 -3.3951516 -15.297924 3.2028234 -2.7724032 2.8540995 10.493566 3.3856678 8.441678 -10.322939 -7.632223 0.45747957 -6.111571 -3.67149 9.486971 -2.7052076 20.764046 5.9334617 -5.8606424 -3.3525584 2.7767818 3.6232011 9.249681 -3.2933764 1.2857487 -2.3687828 8.295603 3.9086223 -5.801714 1.1772484 1.3879759 0.24666423 -10.675934 -2.3751347 3.292614 -1.5857234 -4.0595326 -0.32072347 -1.317405 -1.5208557 8.967297 -1.2056038 0.72490454 2.0906248 -5.7746935 0.081044376 4.5562696 0.55740404 -1.830469 -0.55174273 1.3133576 -9.507892 3.300963 7.9195185 2.455692 1.2491678 -2.2330768 -1.5573324 5.299172 5.280624 -0.68219924 5.864566 -2.1493742 -0.093860485 2.7537584 4.8552103 -2.7087135 3.5346167 0.3858806 -6.8992796 0.90323144 -9.546793 -5.754963 -0.68169576 -6.6577277 -3.7273204 4.5315533 -1.891887 4.6325655 -2.8124626 2.03465 9.274701 5.1026373 -1.1229031 -5.656103 -1.4304376 1.91645 0.63894975 -4.1547556 -3.9339452 -1.5696207 -7.6122956 -5.7429624 0.18822183 3.2851448 -1.6893456 4.374265 -3.0016823 -5.643402 1.0845428 2.5868857 6.6472454 1.3205462 0.237242 -0.5338103 4.023809 3.478609 -10.104206 -1.6741995 -5.6911445 -5.0391827 -5.6264234 -3.7948132 5.4238405 -6.478652 -2.9166229 -0.06552535 1.9499122 3.03397 4.712641 3.428188 -1.5873973 0.6876317 8.448612 16.71863 3.8136182 3.126247 1.8608601 3.0997095 1.5237317 -6.499415 -9.1360445 -3.9213083 7.06329 6.8919516 -6.790064 1.2277929 -2.6556778 11.311044 2.7735472 1.7402018 -0.0053174123 14.042579 -2.4080899 4.6414332 -9.528726 1.155842 -1.6367549 3.2877803 6.668267	7-hydroxyisoflavone 7-O-beta-D-glucoside is a glycosyloxyisoflavone that is 7-hydroxyisoflavone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It derives from a 7-hydroxyisoflavone.
68051	-1.462697 1.521188 -5.293427 -8.656289 -8.127854 -5.930919 -3.6889684 2.4578598 -1.2466824 6.121732 6.8533597 -9.145325 4.163811 8.018669 4.4271746 -5.6724653 5.548557 -2.82439 -15.972123 -4.7619376 1.9216794 -9.742607 -4.188234 -7.318552 -1.9882519 -6.3413534 3.2814043 16.349207 -3.758144 -5.9365673 -0.5456911 -3.5017006 -0.7068515 1.6731379 7.974239 5.766651 -1.5766661 4.40203 0.94461244 -1.1687393 4.961932 -1.1641903 -0.80077666 -11.748377 -6.1904173 -0.4212352 1.7446758 0.17760316 1.1467893 8.846676 8.943641 -3.7417026 5.7882113 10.244177 1.9719956 0.71373963 -4.895484 -4.655047 -2.2767076 -7.2756543 3.4430559 -6.1683383 0.07263077 10.0939045 -7.2341104 3.5586448 7.4298854 1.652752 2.4568608 4.71402 5.1432366 2.707727 -12.280501 0.102249995 -2.5922775 -1.9335858 -8.448127 6.994777 6.9903774 3.1145241 -4.7700295 -0.8343902 -4.5332165 7.161297 3.580706 -2.499579 1.7708638 -5.2286415 8.149889 -2.6956265 -2.7814488 0.5407475 4.9360647 -0.3913833 -1.5827676 3.6173112 4.9757867 2.0543394 -1.2392591 -2.2301996 4.204422 -6.9563365 -10.245709 -3.661025 0.052187964 2.7407727 -0.84768283 -1.4169731 0.94234943 1.2859594 -3.2840674 -1.0997907 -10.924759 -3.5480936 1.0583135 -3.715298 0.22402489 3.2259517 3.815361 13.288269 4.8915806 0.85648715 5.7475586 3.4659424 2.0133672 -12.426723 9.203738 7.555343 -2.183445 6.035367 8.698038 -1.6309242 -13.005707 4.844398 12.03997 0.584398 -1.4552994 4.0573792 18.475624 11.837613 -8.764376 -3.5264914 -6.632515 6.591127 7.3269687 -18.729252 -3.489066 0.9892867 -11.650113 -0.43189216 -2.656853 -1.9459139 -20.62439 8.102144 3.6939359 -3.71489 6.855132 9.956514 8.999563 -7.896738 -9.638898 4.5429306 -0.03153363 -9.885024 2.9024765 -2.5784936 5.662553 8.904012 -7.6839323 -2.2458425 1.7188766 12.88297 2.275012 2.949989 -7.214114 -3.7004135 10.501405 9.924147 -6.050613 -4.2310476 1.1491663 -1.8049115 -10.585512 -3.4244401 5.879833 -0.62386173 -10.286532 6.764869 0.8230395 2.9004993 3.754244 10.842997 3.4645426 -2.1107662 0.40180516 -0.3567022 11.084562 0.10584817 2.3904724 4.747306 -0.4886577 -4.6587844 2.2719426 7.5199027 -2.1782658 -1.3306824 5.970023 -6.3223004 4.693504 0.92662734 -3.7198055 4.876625 0.47933343 -7.7438517 4.875468 0.26183513 2.7899647 1.6007257 4.1388206 0.9034904 -0.04133378 4.046284 -5.220295 4.7092557 -10.920208 3.9295475 0.226596 1.0466375 -0.2619223 0.79494226 4.5691333 4.303291 -2.286021 -7.047477 3.8233232 0.32705483 0.13819458 -5.5049067 -4.6746855 -8.837437 -1.9468185 3.6285079 -1.7730644 -2.8616433 -1.3171794 0.14663236 0.10840354 1.5818769 -4.247219 1.9676099 3.3469222 2.243291 -1.4606192 2.4182408 0.09457071 -3.2043602 3.9069054 -3.6369462 1.8263209 -2.758065 -1.1807072 -12.194134 -5.883009 0.6585389 -2.7375884 8.476857 4.27254 6.467123 3.08009 -1.2097632 -0.48435616 -5.6508837 1.4323748 12.234895 1.9234174 1.5871428 1.2426064 8.4783745 2.6308198 -2.9677753 -15.75449 6.8396654 -6.561033 1.84991 6.034971 -4.0667543 -1.1674953 2.8390546 11.20134 4.724069 7.9792757 3.5408354 8.490141 0.62514675 -3.062717 -10.886477 3.4872854 1.9419649 2.9820404 5.8872538	Lupulone is a beta-bitter acid in which the acyl group is specified as 3-methylbutanoyl. It has a role as an antimicrobial agent, an apoptosis inducer, an angiogenesis inhibitor and an antineoplastic agent. It is a conjugate acid of a lupulone(1-).
5460891	-0.54314 0.97979724 1.0392929 -1.6425811 0.83629435 -3.936988 -0.60471886 0.6118611 -1.9022421 1.8754578 2.4996898 -3.8588936 0.10987799 -0.033792138 -2.3931265e-05 -0.40708986 -1.0650836 -0.9450418 -3.2294807 1.6844614 -3.6982584 -2.5692704 -2.751792 -4.5217547 -0.6639183 2.8874087 0.8152386 2.6846073 -1.3329272 -3.1000526 -0.8863442 -2.1655548 -0.06172085 3.9941983 2.54726 1.6928326 -2.5566125 2.6651313 1.2354865 3.2421458 -0.7634136 -2.5267336 0.06332917 1.3500288 -2.9992821 0.38011146 0.9353856 0.72504693 -1.0428591 2.5532148 2.6821208 -0.4025632 1.4836886 1.958139 2.4942632 -1.002586 1.3199792 0.5751186 -0.5200393 -0.8536838 -1.0055721 -3.0453453 1.8781781 4.4292684 -2.3575976 0.9328349 0.27400893 0.298379 -0.66687876 0.32575545 0.46529683 1.4868368 -1.9844489 -0.19837476 -1.3755791 -0.37542394 -2.1770384 -0.52234095 -0.5560871 1.4128625 -2.6708906 -0.24447483 -0.37203747 2.8112001 1.1514707 -2.509564 -0.25942296 1.5882883 0.58946973 1.4181815 -0.46899244 1.7625332 0.45486087 1.4761992 -1.4385247 0.2473141 -0.75886357 -0.77045465 -0.428622 0.34724572 0.38398823 2.0381598 -0.65373075 -0.5503415 -0.7964554 -0.44771454 -0.438982 0.71219385 -0.6599439 2.5506644 -1.1441056 -1.6119347 -2.6001358 0.16216585 -0.32735187 -1.7335316 0.62066257 1.1861134 2.7064393 1.9618931 1.1405622 1.7862145 -1.7152766 -0.9596516 0.3958053 -2.1125853 4.0497627 2.7690377 -1.1630895 -0.06698803 2.9176168 0.62064487 -2.2340822 2.495821 0.6307462 0.019354023 -0.36084464 0.31364495 4.901769 0.25350282 -0.9820408 -0.18983003 1.5166724 3.8074057 4.417703 -2.4177935 -0.4181684 2.6884384 -2.0526836 1.299239 -0.6444105 0.7653588 -3.0219955 0.5811788 0.47895342 -0.3989549 1.331955 2.0714107 2.7788363 -0.73798037 -3.9527817 1.2880353 -0.49148947 -2.8545165 0.4897389 -2.3271563 2.9462574 2.5137532 -2.8799918 1.6457752 -0.43517795 2.0223014 0.033738196 -0.28900233 0.51480836 -1.349166 5.27022 2.3549178 -2.8276315 -4.7581396 2.6926734 -0.5088572 -1.6985065 0.41285086 2.4685082 1.208832 -2.6113236 -1.2684942 2.094575 2.3993883 3.0948923 3.5396729 -0.008342676 -2.470655 -2.4089608 1.1036081 -0.6444622 0.76784897 2.3272371 -0.47767967 -2.6621666 -0.3503023 0.36133912 1.810813 -1.3534119 -0.6833727 1.4702001 0.014393479 1.6411883 1.1078964 -0.9455261 0.23993412 -0.0125177875 -0.70377606 2.1281223 1.0032635 -2.9617083 -0.16894451 2.2889392 -0.4515163 -0.48787278 2.4692264 -1.1727293 1.4015404 -5.3142586 0.10202919 -1.6210161 0.3361822 -2.2356608 2.7095957 0.31432545 2.2553318 -2.7709394 -1.3180196 1.4488597 0.1194111 1.8445605 0.011338767 0.0405806 0.6751303 1.2856544 1.1117569 0.77547514 -0.8931496 0.20850417 -2.1694474 0.37060672 -0.8126598 -3.1748817 1.1345252 2.5764956 0.4954992 -0.3408367 1.745992 -0.44426993 -0.20394267 2.6657412 -4.225248 0.41547698 0.11848139 1.2256062 -1.6931747 -1.5559636 -2.0973282 1.2592229 1.3379924 3.8665283 -0.18097869 4.6300225 -0.54861736 -0.9495187 -0.6146341 2.243234 2.9045138 3.3656216 -0.36423266 -0.17438906 -0.61654 -1.0353881 -2.7483406 -1.7086074 -0.9052415 -1.4137168 0.5594989 3.0047026 0.42148238 -0.0492374 0.7346571 2.1692083 0.65812814 5.079241 0.5408838 1.5984131 -2.174941 -0.4803599 -2.7093666 -0.284531 0.11443134 2.7145987 0.5688353	L-methioninium is the L-enantiomer of methioninium. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-methionine. It is an enantiomer of a D-methioninium.
12589	2.2724981 2.8050013 1.237344 -2.183147 1.0227742 -2.1368494 -2.2670236 2.3548112 -1.730056 2.3116093 4.373008 -3.573437 0.57174534 -1.0425392 -0.3935582 -1.7241591 -1.5161936 0.975859 -2.8423738 0.1765657 -2.9761236 -2.1861422 -0.2703489 -3.7908816 -1.7934759 1.3169208 -0.45907372 1.9313436 -2.2217236 -2.36339 -0.6702119 -2.3226774 -0.49574542 1.730811 1.7276281 2.4648983 -1.8454664 4.8834043 -0.11625555 2.882098 -1.5373675 -3.809132 -0.34398454 0.074492335 -2.1565752 1.3869548 0.857654 -0.045082107 -1.3165641 1.0208989 3.3321912 0.36035138 2.037785 2.7319279 1.5040025 -2.4488764 1.4856362 -0.7142224 -1.350635 -0.44194233 0.5614227 -2.9770987 0.5562414 2.544682 2.533099 1.0289624 0.8749929 0.020551145 0.6617767 -0.40056622 0.0067474097 -2.6793945 -0.8882285 1.7975839 -0.7701497 -1.4004009 0.3109158 1.6876305 2.5071778 -0.5985613 -1.8177404 -1.9983635 -1.0373052 2.3104365 1.0179049 -1.489211 0.43346456 1.4997236 3.3504553 -0.21497233 0.942952 2.4850311 0.9134508 -0.3118341 -0.8196815 0.5208538 1.9596093 -1.3474143 1.6098871 2.1284654 0.8904612 2.1392505 -1.3661889 0.12371466 -3.7562568 1.313026 1.0589174 -0.5655015 1.9770987 2.2486312 -3.4612603 1.253611 -1.7355196 -0.088350214 0.17788945 0.24662331 -2.4519243 0.40524352 1.7729496 2.7827487 4.600082 0.57676387 -2.76432 -2.549802 2.0081692 -3.6453974 2.8205333 3.338317 0.52240074 1.6330445 2.0076394 -3.5736012 -1.7201864 2.115066 0.5106264 0.21990947 2.6153626 -1.1178423 4.391276 -0.028267518 -0.4765579 0.22765537 -0.4299934 1.7542421 4.174474 -3.2885654 -1.1524149 5.1958623 -1.3602186 0.44378382 0.74858314 -0.35673618 -1.7209004 -0.73261315 -0.64958537 0.9548773 1.8505058 2.614437 3.4001446 1.0815892 -3.3172574 0.8449787 -2.8891392 -1.5328717 2.6174583 -0.5689664 2.3046093 3.508731 -3.2574399 0.7521067 2.7471874 3.627594 0.016050514 -0.8906312 0.681685 0.13922073 6.101502 2.5985382 -3.5335584 -3.2443585 0.16597746 0.87866807 -2.215827 -0.2839088 1.4573023 1.9674563 -1.7908548 1.077625 1.7076496 2.1799045 1.2358677 5.1677523 -1.55073 -0.30862528 -2.6160436 0.15222085 0.6142758 1.5654936 0.8898161 0.4425907 -3.357285 -1.41152 1.7597313 2.2085137 0.10997848 -2.0415795 0.72971904 -0.34205717 0.45583385 1.8778002 -2.8770247 0.50039613 1.3945365 -1.2545729 0.39688325 -1.395977 -1.6801223 -1.2826625 1.1527888 -1.0889032 -0.8853786 1.406466 -2.0505807 0.729203 -4.4811625 -0.35716957 1.4263865 -2.0715253 -1.1464909 0.089529365 -0.23933668 1.7434422 -0.5931023 -0.64878875 1.268917 0.7736056 1.7577572 0.73210543 -0.39788428 0.8059609 0.83794 -1.7038895 0.40337372 0.05137524 1.3668574 0.66550505 3.0138307 -0.059598293 -2.444325 2.783515 1.0080419 1.3465236 1.4626267 -0.47442234 -1.1154596 -2.1801288 2.4017248 -3.0545487 -1.4020648 -3.2131252 2.3023176 -1.5131607 0.054124713 -1.0640956 1.5107678 -0.4184519 0.14827195 -0.9686584 3.5604374 0.54356134 -0.1588593 -0.79981303 2.2778935 2.2813008 2.1952841 1.5604072 0.9202335 -1.164834 2.884418 -1.1721361 -2.3696973 -0.98559004 -1.8853357 -0.20496264 3.946521 0.7846664 0.88366705 -0.79615515 1.4653944 1.7718422 4.860198 1.839464 1.9435962 -1.7181696 3.0581808 -1.9979423 0.76279324 -0.025478646 1.5471511 1.3397408	1-nitrohexane is a primary nitroalkane that is hexane substituted by a nitro group at position 1. It has a role as a human urinary metabolite. It derives from a hydride of a hexane.
56927777	-0.019143626 4.8013353 -2.0223446 -5.618103 0.19812547 -6.2385483 -3.6408668 1.276232 -4.4933624 5.041843 4.378679 -6.9472895 1.9959002 -0.5663454 0.1300582 -3.5534966 0.9207546 -1.4002173 -9.317805 4.804369 -4.3336983 -3.9796245 -2.7911055 -7.4755707 -3.9479024 1.3546212 2.1359534 4.7635245 -4.9622164 -6.6819563 0.020852327 -0.9617423 -0.045881554 7.176417 3.0964801 5.040595 -2.8915 4.70236 0.90967345 4.995384 -2.1266572 1.4084967 -3.4540756 0.7140951 -5.5264826 -2.7884312 3.8694222 -2.5600784 -1.8240914 3.9251797 5.838726 2.50738 4.126163 4.4791613 5.004095 -0.19064647 1.765872 -0.7503333 -1.9794431 -4.0879807 0.96798354 -5.942479 4.951991 6.1963115 -4.1785555 1.7954026 3.1389174 1.7813907 -0.7289192 3.4375253 1.4954894 4.4674587 -10.387213 -0.80984646 -4.2079644 -1.3111454 -8.395622 1.7345293 3.8865087 6.106715 -5.3236904 -5.5927944 -2.1830568 6.2794213 2.6470995 -0.6832153 1.299682 4.029512 9.187777 -1.383027 -4.3301764 -0.9372963 -1.0451329 5.7490077 -0.7314829 1.2447612 3.231051 -2.0743446 0.51880455 2.3270092 3.994166 -1.6958665 -5.985876 -3.38141 1.728472 -1.7160704 -0.3043093 -0.83237505 -0.09969975 7.5702944 -5.2866793 -2.6633828 -9.526899 -1.0130157 3.4464023 -1.7057449 2.2518208 3.8091633 0.63150316 5.2888937 5.7654467 -4.1350164 -3.8502235 -0.35774556 5.9756517 -7.1078334 11.549946 6.617271 -0.019088835 7.729365 7.998416 0.19420941 -7.3695693 8.766156 6.898522 -3.5278997 -1.8465285 -0.7961202 9.045416 2.535316 -4.381191 -2.6024425 -0.6223935 4.152416 9.630147 -9.011891 -2.58248 7.219662 -9.51633 1.8742875 3.8456128 -0.75673366 -4.272371 3.2342045 -0.85609674 -0.23832089 6.8247056 4.7526464 7.372569 -6.417479 -7.481663 -2.0299144 -7.558047 -3.408098 5.1561327 -5.9157643 11.964576 5.9274535 -3.3614159 -0.61375076 -0.18330629 2.8824143 5.0451717 1.3518788 -0.19928823 -2.5313 9.592464 8.135138 -6.0361414 -7.933682 4.1000495 -0.8248709 -1.2438215 -0.44152468 5.7372637 1.169126 -2.4713876 1.6435293 3.1082256 1.6679465 8.521228 2.6339078 2.2206786 -1.443378 -3.5145547 -0.30529225 2.7220607 0.8167387 1.4283493 -2.2257948 -2.3996816 -6.7401266 4.01182 6.3597198 -0.30608836 -1.6457994 1.8889747 0.9752847 5.226355 3.2241557 0.19933885 2.6748104 4.4725723 1.1784847 3.3685842 7.0044003 -4.986704 2.6932344 1.869848 -1.1654043 1.7804008 -2.5174255 -3.8200169 1.6433103 -10.498103 1.2484277 1.76163 -0.33176476 -3.6941302 0.75693804 1.1304612 3.1831174 -5.010464 -4.028623 0.5931562 3.4382484 1.9524572 -1.1465415 -0.5969643 0.69627535 5.1417284 -2.9309945 1.4889596 -1.7243065 1.0384222 -1.9414982 2.8922546 -2.380317 -1.6731187 4.4773674 5.5681787 3.3686514 1.6422555 1.958763 -2.8762817 1.2512372 4.346495 -3.8191426 1.7531745 -3.5045302 0.14398317 -5.89834 -4.947724 -0.52747595 0.7905358 -0.36220676 0.72748375 6.162038 5.079393 0.44588745 -2.6989045 0.32197297 4.022961 3.8689423 6.5162935 -4.9267354 0.10998669 0.42994815 -0.9576917 0.6304122 -5.4593177 -0.91052276 -2.6933272 2.3944266 6.0239153 -1.6534315 4.4039145 1.1811035 1.7668664 -2.2214203 8.053602 -3.0901875 5.0426617 -2.9461896 0.03382958 -8.170495 0.007983655 4.052112 2.9702039 2.3699088	N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-serinamide is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is a member of 1,3-thiazoles, an oxime O-ether, an amino acid amide and a L-serine derivative.
1549306	-0.8738985 4.951553 -0.29505944 -2.1966867 -3.3663113 -6.908394 -1.2792015 1.3001618 -1.1279634 0.13504133 3.2329655 -5.1157446 -0.5913177 0.90282196 -0.5508115 0.42255297 -0.6905104 -0.7229819 -7.7730656 3.6052024 -4.258953 -5.149303 -0.95576423 -4.117617 -2.7132425 1.397315 1.5754279 2.1900156 -1.8182083 -4.1428456 -0.17423686 -2.5255592 0.2637888 3.7602956 2.4060664 4.3245173 -1.1873555 2.765293 -1.2025173 4.714832 -3.4361897 0.96693486 -1.377212 -1.0012232 -2.8745394 1.5507147 0.22275826 1.6920924 -2.5450675 3.4537017 3.6149178 1.8556342 -0.10237615 1.9155056 3.39435 1.1387774 0.7672063 2.6916757 0.11088539 -1.241164 -0.36543697 -4.067127 2.8330877 4.1340733 -2.571116 1.2587396 3.4744399 1.0289727 -0.9532079 1.0815084 2.3919544 4.0934525 -2.7535863 0.012343466 -2.4393942 -1.4844118 -3.1875818 0.30420327 0.4652369 3.457411 -3.1988912 -3.3143795 -0.087554425 2.2194421 1.4930238 -4.585809 -0.12195343 3.2061644 3.9131503 0.7628596 -0.39952737 -2.6752577 -0.34876364 2.9002008 0.6378825 3.2651167 0.5629239 -0.46427226 -3.3410668 0.13761592 2.8444316 -0.36052257 -3.3876872 -3.8837965 0.48270345 -2.5689178 -4.3399134 3.364755 -1.0192646 0.43653977 -0.7673527 -3.5644877 -2.0559459 -0.14843023 0.9924116 -1.1327908 -0.99006754 3.0179312 1.8700957 2.6002643 0.5137847 1.4362679 -3.9885364 -1.4520336 0.6550416 -1.3517976 4.032316 5.836841 -2.6467173 -0.1358165 2.5842736 2.5254142 -4.098445 1.7916653 4.8584585 -0.79650605 -1.329601 -0.6447106 7.390244 -0.49188912 -1.8078359 -0.13103506 -0.39773598 3.2600324 6.0899954 -6.367074 -1.7311349 1.6745322 0.07876301 0.7407141 0.462577 -0.60601944 -5.062254 1.1227056 2.246196 1.9638717 4.956085 2.4052727 2.957313 -0.79386157 -3.8438966 0.73142076 -0.28169036 -2.4129107 0.3206519 -1.6574724 7.0166807 0.55232626 -1.4703764 0.62850934 -0.8594959 3.4856722 2.334223 -0.7179775 -2.0501585 0.68129426 7.4104476 5.380437 -3.1832952 -5.1572723 0.35646892 -2.313553 -5.9841046 1.882773 2.0931296 1.0949278 -1.6057619 -0.60773873 2.9361694 1.734876 3.27668 3.8763344 2.7027912 -2.1794643 0.44110847 1.5752473 2.6238697 1.1998172 -0.3336644 -2.089804 -2.0670598 1.9004337 1.5308856 1.6951659 1.4296217 -0.7508001 0.99276894 0.4853799 3.35795 1.4340948 3.7106373 -0.5834098 -0.3686523 1.3631474 1.9759022 1.4921571 -3.7466304 -0.6475856 4.016027 -1.2340105 -1.5065459 1.6391709 -1.2039175 2.976231 -5.143503 -0.32115105 -2.5072944 3.3191268 -3.0503588 3.1446095 1.0882907 3.097043 -2.251512 0.16765673 1.7509472 -2.3672113 0.69989055 -0.44990265 -2.8326068 -2.1692467 -0.7757628 0.24062097 0.4969926 0.19965583 3.4929507 -1.5784998 -1.9037746 -1.0365394 -2.1745043 0.80386764 4.135597 1.9886953 -1.6871431 3.5815048 -1.0669988 -0.5092918 2.300535 -1.6048306 0.34971517 2.405991 1.1787078 -3.368389 -0.5948382 -1.1931471 -0.9573448 0.9969122 3.5199394 -0.4178242 3.2764122 -3.9371822 1.3932799 -0.43099666 -1.4587383 2.124011 5.1138844 3.4806345 -1.3056054 -2.7151556 -1.0570804 -0.5482955 -1.8254648 0.24173519 1.3780994 1.5302346 5.0860233 -1.1840016 -0.957207 0.8755482 3.0387502 1.5987653 4.2449512 -2.4491637 4.435279 -5.132394 -2.085648 -4.45255 -2.0221205 -0.09364447 4.4546723 1.8082464	L-arabinaric acid is an arabinaric acid. It is a conjugate acid of a L-arabinarate(1-). It is an enantiomer of a D-arabinaric acid.
49792000	-1.3952184 5.3450427 2.3061092 -0.5830036 0.42486116 -22.683496 1.6262549 2.9214818 10.332474 5.1232696 4.027566 -6.285344 -9.353886 5.213084 6.4198227 -6.742353 0.46320957 -7.0763645 -21.941866 10.884634 -11.223756 -13.731868 -9.314433 -6.2022533 -7.120408 1.5726439 2.5906181 5.558683 -3.4895697 -4.5455365 -2.2352831 -2.8803046 1.6606053 11.115166 13.422155 2.1022682 -5.4040585 9.956146 1.0344515 -0.1726053 -9.467324 2.9265711 0.2052345 3.9555101 -4.7685556 1.0146391 3.3502731 1.7878133 -5.391544 18.353289 8.1324835 -0.3413936 11.634053 5.0445647 11.381241 3.17992 -6.39024 7.7748857 -5.627667 -2.4001646 7.034453 -5.16102 -0.91539013 1.8296795 -8.771263 1.1032685 5.745144 5.186638 0.9959355 -6.6650763 3.581551 1.2822322 -7.878672 1.963345 -2.6510704 -9.060159 -17.893326 11.371206 3.5355031 6.2048287 -5.9503016 -10.023868 -6.3888273 3.350276 3.3823755 -2.940994 2.4627826 5.974225 7.275808 -0.8264928 -0.6786021 -0.7698287 -5.2060204 4.9715614 -3.5517952 -2.3283677 13.622296 -1.2282175 -0.87572074 -1.0562189 3.4135582 -0.37097523 -14.377154 1.7175064 7.8070254 2.4319623 -2.945509 -3.3298278 2.76389 3.1978679 -14.101283 5.37144 5.0233593 -2.7517815 13.441513 -5.3069425 -1.8530957 3.801866 7.848582 11.451768 12.644896 0.31411165 -12.0675745 -9.444663 7.9780264 -16.081892 16.877071 5.3887715 -9.109518 7.6539536 1.5291951 1.151344 -8.428751 14.180885 16.910902 3.4375277 10.281235 -5.5291605 12.509196 11.970264 -7.378845 -1.2189034 2.9595087 2.9762065 22.340668 -4.2456765 -7.618198 15.060285 -7.4478984 -0.47222283 9.847512 0.2918071 -3.6788092 -2.2568464 1.2848856 5.549072 15.462716 4.3801255 14.38972 -2.2747335 -15.368277 1.6870472 -9.717164 2.781261 5.4726186 -6.2608843 23.22592 5.730231 -12.742995 -1.796749 10.154458 9.783151 8.463474 -1.5648043 -2.2977202 2.0671523 13.577611 13.902914 -0.89207435 -2.0031195 -7.723438 8.019566 -10.582707 0.011559665 0.6362531 -0.77415687 2.7195091 -5.4723363 4.2208805 0.35018668 8.787463 8.4651165 5.2736115 8.604733 -2.578355 2.526213 5.666139 1.9875515 -0.39704 -0.44903558 -3.4748385 -7.4311376 9.165076 15.69562 5.4515896 2.1822903 -1.0989072 2.0657244 2.0999773 10.681127 -2.4998896 -2.1863174 -8.148068 -1.2328169 -1.6402782 5.691554 -1.5151732 -3.467239 0.9959741 -5.184405 -4.2492495 -2.704585 -4.752161 8.605456 -2.9265823 -12.226349 -5.913147 3.775489 4.5066137 3.7370088 -0.23095626 7.4462233 2.1861959 3.7103581 -1.1954811 1.1090449 11.065215 -1.1933277 -11.931931 -5.615603 -1.3000162 -3.918456 -3.167855 -1.4156644 5.511017 2.6521626 7.0912247 -6.8729615 -3.605466 -3.0806954 2.744903 4.940182 -3.860896 5.5036902 1.3467834 7.5256224 1.0704514 -14.062489 -3.648449 2.533505 -3.2482853 -5.6541114 4.799674 1.1297618 0.6973096 -5.7253466 4.5146275 7.0369534 8.192974 2.4095755 1.7649755 -0.24406618 3.4292722 7.2500687 16.234064 10.069878 1.9754901 -7.144817 7.919943 3.4427297 -2.1007078 -4.8012233 -0.96997416 2.6967113 14.079049 -10.974842 -0.9924916 -4.757999 13.457518 4.217393 11.329487 -7.7062187 16.57959 -2.5400195 2.1779392 -13.417847 -4.060094 -3.5358584 11.020589 3.8586373	3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine(3-) is an organosulfate oxoanion that is a trianion arising from deprotonation of the O-sulfo, N-sulfo and carboxy groups of 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine; major species at pH 7.3. It is an organosulfate oxoanion, an organic sulfamate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine.
8988	1.6103668 1.7354854 -1.0274724 -0.35236043 -2.03607 -1.4548918 -0.6205799 -0.36967152 -0.87944776 0.5717394 0.017861903 -0.8758817 -0.822476 0.21090946 -1.1743944 1.3513185 2.2466986 0.7979698 -0.54363036 2.4864955 -2.3973596 -0.46707666 -1.4337409 -2.1187608 -1.444662 0.83579004 0.114953965 2.0449471 -0.86875224 0.5835171 0.36235166 1.370863 1.4528838 2.4846685 2.3490505 0.14480348 -0.7880095 -0.19442186 0.49026918 1.0870439 -1.8124107 1.4851631 1.2552087 0.36414647 -0.047204226 0.007667914 0.26986817 -0.1970097 -1.0716243 0.9137532 0.92325735 -0.17790043 -0.11284601 0.6468084 0.46736512 1.8318329 0.41681623 1.3650742 -1.4457401 -0.2138765 0.9406502 -1.0004268 0.2719703 2.4065137 -1.4215277 0.38478833 0.0023891926 2.0008764 0.9179404 -0.97566956 -0.1671027 2.8791225 -1.6603342 -2.1887882 0.81902575 -2.8671186 -1.4567542 2.6648011 1.8970479 1.6220498 -1.5199528 -2.394017 -0.40700716 2.6075735 2.666877 -2.282118 0.08408414 -0.20356923 3.4753149 -1.5196791 0.3660627 -0.61013216 -1.6294987 2.4268072 -1.7017248 1.9957377 -1.3601801 -0.89719117 -1.1604584 -0.46452117 1.2423165 -3.1574507 -2.653769 -0.8680837 2.4743671 -0.01900835 -2.5852296 -1.4731686 -1.742724 2.5781028 -0.7691599 -0.36657456 0.34920102 0.41370803 2.1923382 -3.1034505 0.37527043 0.8975869 1.7122406 1.8080724 -0.35789776 0.45054162 -2.5537632 -1.7671274 2.7103631 -2.694181 4.359413 1.5346934 -0.5913981 2.1545634 1.356727 0.69884056 -4.1371856 2.807041 4.278073 0.6237991 2.088517 0.6536418 3.1686513 2.1631935 -0.77135754 -1.1481085 1.0175941 2.9566743 1.6015004 -1.7068579 -1.8133397 3.4595232 -0.74561805 1.3679972 -0.92704177 0.5844401 -1.4319435 -0.41375348 0.3469038 -0.6938555 3.2391255 0.6026746 2.1905434 -1.9267151 -3.0855877 -0.16128786 -3.3007908 -0.63171995 -1.666005 -2.686759 4.5623875 1.6046649 -0.83086485 -1.0705717 -1.4386644 0.4501863 1.759397 -0.5095628 -0.22695762 -0.26499516 0.3219173 3.1064072 -1.1779782 0.72351974 0.5888484 0.13459243 -2.6785097 0.6591534 2.3433826 -1.0370301 0.35227773 -0.58390844 0.31968272 0.554606 3.58419 2.0703983 2.7361088 -1.4823163 -1.8405689 0.90291524 1.7451086 -0.06952782 -0.002048593 0.009770665 0.53212297 -0.3165354 1.6079786 2.603736 0.26981196 1.5756247 1.1814382 0.86136657 -0.5922436 2.7758493 1.2612824 -0.013067369 0.043331172 -0.109393924 3.552338 1.0027282 -0.679775 -3.2380726 -0.596939 0.66771173 2.0520384 -1.1612916 -1.5661112 -0.5725585 -1.0263568 -2.1532602 -0.79746 0.10440743 -1.5424074 0.97233236 -1.7323174 -0.1985799 0.33680698 -0.032622404 0.4871173 1.5935588 0.52309406 1.0051638 -0.21179774 -0.9083634 -0.2460745 -2.4162297 -2.236761 0.96783936 -1.7852811 -1.3086126 1.3195475 1.331329 -1.2317883 -0.18225713 2.6832047 0.8697806 -0.36818883 0.9690658 -0.7346546 2.1726875 2.6699023 -3.4971688 0.632522 -0.8060908 -3.2678356 -0.09720689 -1.6636772 0.6054157 -3.0524735 -1.358022 0.411886 -0.63499665 2.900097 0.72185636 -0.74418664 0.74209464 -0.025556177 1.5574893 1.9220554 -1.2311323 -1.6271303 -1.7989444 -2.075363 -1.4110136 -2.8547044 -1.3741901 -0.412139 -0.25132287 0.23716882 -3.0528505 -1.3445455 -0.50760156 2.1458924 0.057131566 1.9205873 -2.646431 2.8725486 -0.35367277 -0.8400608 -3.1191068 0.43122253 -1.9867702 1.0663768 1.6163051	D-proline is the D-enantiomer of proline. It has a role as a mouse metabolite. It is a D-alpha-amino acid and a proline. It is a conjugate base of a D-prolinium. It is a conjugate acid of a D-prolinate. It is an enantiomer of a L-proline. It is a tautomer of a D-proline zwitterion.
56832906	3.265167 15.002361 0.31135416 0.0524431 3.861211 -16.1157 -3.2384245 7.660309 7.850013 6.495693 6.982268 -7.876669 -2.5561566 9.943325 3.6797485 -2.6661406 6.5793643 0.55200624 -23.093897 10.499384 -7.282846 -8.446177 -12.232834 -3.7176824 -10.351032 1.3743118 -2.4292467 9.906158 -2.1448693 -8.013764 0.82951784 2.4549968 4.0486326 7.97084 13.577452 0.7430655 3.0651042 8.51836 1.1392392 -6.3385906 -8.210726 6.3803797 -3.0012698 -6.719447 -10.4742155 -0.3821571 5.6546745 -0.7357923 -0.5043888 2.8270347 11.948943 -3.1724796 6.8273244 5.1617274 7.164919 -2.5757115 -3.4781516 -1.1638515 -8.869323 -8.583886 2.7514234 -5.39389 5.609178 11.632629 -4.220342 0.6734201 0.8725997 0.26453668 3.0026307 2.466313 0.24557772 5.031839 -13.273946 5.133685 0.0281244 2.2149663 -11.01899 9.09708 4.008723 5.974305 0.07271541 -5.043022 -1.2250599 3.7964463 -4.707628 -1.4221704 11.51711 1.3048464 10.188109 -5.646016 -3.3723094 -6.688433 2.2252877 -1.2056297 -3.282809 1.4307563 10.963404 -2.9608667 2.821158 -0.625447 8.657576 3.4625044 -10.210439 -0.85785013 1.1941733 0.42672896 4.861596 -1.116994 3.6609433 10.364262 -8.511157 -1.0928375 -1.2304709 -4.129918 14.971414 -3.6303616 -0.7084436 0.7249646 8.710248 6.5746665 8.868295 -1.5805031 -18.72533 1.9540437 7.4949975 -11.4501505 17.04851 10.038557 -3.312443 11.172549 3.7910044 4.2881513 -13.0359125 10.786596 20.58978 0.6243001 8.220563 -2.1830633 12.751755 10.834408 0.5048084 -0.75193816 2.5060692 6.1434584 16.319641 -10.707714 -6.3642907 16.93061 -15.568881 3.028998 12.395976 0.96372056 -17.553865 1.435379 -1.711404 5.6188965 12.886736 12.426436 11.440402 -6.3804684 -5.158589 -0.4454631 -14.472247 -1.9767978 3.3395457 -8.556458 23.823633 4.684151 -7.0984917 -3.908431 5.3940334 5.7584844 11.896727 -6.5970926 -0.03953726 -3.7159395 12.792584 1.5255804 2.527921 2.1875143 -3.598539 -1.4348346 -3.6470177 -3.0222838 8.997067 0.8909184 1.1628358 -3.3226678 0.73031145 -4.0928426 12.763324 5.1934958 1.4491502 -2.7368252 -2.6251087 3.7741668 2.9059308 -4.155667 -3.3188405 -1.7160776 -1.190295 -5.612416 8.610858 8.70838 6.528753 4.1154656 -0.50738585 -2.5352845 9.885053 9.593994 1.6067411 5.4374604 -1.8962047 4.062248 0.120234974 6.646061 -0.8266202 9.949409 8.669221 -1.6377199 -2.3639264 -13.193585 -4.635326 3.9101536 -5.8636885 -6.701343 -2.8723156 -2.598407 3.3661022 -1.4441501 0.2542113 9.833746 -0.83306897 1.3489778 -4.611221 -0.40921593 7.629164 -2.1572764 -5.099337 -5.184298 2.1023364 -4.4305077 -3.4049287 -1.5277778 7.2020397 -2.1374888 -0.5812077 -4.474657 -0.5640376 -1.7734666 3.6337976 3.7838628 5.033177 2.5460632 0.9086497 7.7113023 -1.1095833 -14.19275 -3.1910753 -1.2671185 -5.799155 -3.0342577 -1.4623065 0.6805425 2.6292055 -4.7985163 3.295393 1.1182286 1.2058257 -1.735009 2.3741832 4.083879 4.966038 -1.8928325 18.085718 5.4281406 0.61561 -6.0735197 -0.8696694 3.5105782 2.5176642 -9.447526 -7.9031825 1.729632 3.830478 -10.031921 0.26105177 -5.98565 3.7939756 -2.8522327 5.4608245 -5.3442674 11.224628 -5.199583 1.6939965 -10.218858 -4.54504 5.3214955 6.581241 5.789484	GS-443902 is an organic triphosphate that is GS-441524 in which the 5'-hydroxy group has been replaced by a triphosphate group. It is the active metabolite of remdesivir. It has a role as a drug metabolite, an antiviral drug and an anticoronaviral agent. It is a C-nucleoside, an aromatic amine, a nitrile, a pyrrolotriazine and an organic triphosphate. It derives from a GS-441524.
122391338	5.675559 8.7932005 2.2249036 -7.4070435 -2.690899 -7.6044555 -6.9343624 4.1038566 -9.255604 6.512769 11.558866 -7.348453 4.032155 2.2302918 1.2130972 -5.7598968 3.8992367 4.1855083 -13.69304 3.2085824 -4.5473595 -5.6280384 -1.8113037 -9.649258 -5.7717094 4.8473306 5.4133716 10.480025 -5.4139194 -8.202833 -0.7493712 -5.4593153 -3.535451 5.6926 12.799412 7.2169323 -0.25181144 7.034835 -0.7712688 5.713592 0.11293161 -7.158465 -0.44726107 -0.82980245 -7.365238 4.8401413 -1.1945915 1.8963566 -3.1431627 2.4844933 7.990559 5.3156786 5.250156 5.9105663 1.6355987 -4.0865636 -0.34056455 0.77901393 1.1951183 -4.7977805 0.70121276 -8.232013 -0.07932968 9.6927395 2.897369 1.0653776 3.3360379 -1.0597941 4.2399197 -7.8978066 6.0748777 -0.1923727 -6.4940157 1.0187222 -3.6838653 2.2228322 -4.8921237 6.588999 2.6243794 4.1716475 -4.809702 -0.5444057 1.5082027 9.592768 1.9016712 -2.4486997 -2.0681033 0.62935114 9.730053 -4.342326 2.8681605 2.675612 5.798515 -1.6026014 -1.2563651 2.2821188 -1.0463469 0.5130974 -0.44165948 3.4128458 5.255418 0.9245335 -5.882037 -3.148389 -5.68293 4.940309 -2.340899 2.4565163 3.61716 5.2170033 -4.8113666 -0.32109314 -10.469585 -4.6202483 0.018992841 -0.06800937 -6.7465515 6.667914 6.3158236 9.570481 12.752235 0.024632163 1.9062526 1.6445335 6.460791 -15.017403 8.53556 11.373802 -3.7646995 6.7536893 9.265586 -4.4708443 -4.9231186 2.9901137 7.8700366 -5.4496017 1.8452954 -0.27467006 13.094964 2.6469562 -2.856172 0.49558228 3.1826377 5.6090345 8.922509 -14.495034 -3.7854085 7.6797414 -5.735556 -1.4122428 -1.616264 -1.5296149 -9.834906 3.1499562 0.43222412 -1.2177244 0.6931666 8.530747 12.931785 -1.4763569 -10.647746 6.8474245 -0.21137804 -5.993405 8.634585 0.045702644 3.968215 9.035942 -2.9998062 5.6424046 -0.45563328 10.758216 -1.3812463 2.55184 -3.2131462 2.9547381 12.472798 4.672394 -5.8694906 -7.8303623 2.3418932 1.6248373 -7.964571 0.23491652 5.898453 2.9130192 -4.7428055 -0.8160023 3.328087 6.8453045 3.6299057 12.093697 0.7010971 -3.2513933 3.142936 5.464772 6.406608 3.395404 5.2563443 1.3311003 0.62691045 2.5824556 2.095853 0.47336397 3.0413442 -4.677624 0.7749067 -4.355593 4.397742 -1.8095508 -1.311549 1.9576291 6.130092 -6.595501 3.6806462 -3.1467783 -0.5293751 -5.950373 6.313706 -3.5249126 -2.691553 8.083054 -4.607003 3.7052007 -14.24849 3.6781144 -6.620547 -0.34441215 -4.568371 5.994052 2.9745836 2.5170963 -0.49327064 -3.8504035 4.189116 -3.4026413 6.441676 -4.0386405 -6.369654 -7.2562294 -2.9752746 -2.0681632 1.555179 -4.5414586 2.629225 5.9786177 -3.1443818 0.30248544 -4.2960362 8.81684 7.8995137 2.166525 0.28472614 3.4714587 2.3468435 -5.3741503 8.985384 -1.5399125 -8.07217 -4.8681655 5.4515414 -6.0906377 -2.7421865 -3.8205369 2.153556 4.195711 7.7001677 -2.877285 8.584196 -2.7994637 -3.2679775 -2.9411795 0.3615564 2.4889307 0.8734438 11.391215 -0.025981352 2.0549457 5.633435 -3.6255777 -7.4776435 5.9801755 -3.90493 2.07546 8.883895 5.662566 0.48300222 -2.0362408 7.7258945 6.9614167 7.1174417 3.1211298 5.0548573 -2.724992 1.0254335 -3.3187032 -0.013614669 2.6307707 3.8506548 2.898773	14(R),15(S)-DiHETE(1-) is a DiHETE(1-) that is the conjugate base of 14(R),15(S)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a dihydroxyicosatetraenoate and a long-chain fatty acid anion. It is a conjugate base of a 14(R),15(S)-DiHETE.
20172	-4.1794786 2.039885 -5.3973074 -1.86917 0.30136806 -13.009999 -8.934034 3.5069609 -4.2871485 7.1680155 12.371964 -11.817212 -0.88101023 9.732327 10.845574 -3.8333206 2.5956872 -1.0949906 -18.4325 5.5482388 -9.807421 -4.3058324 2.918009 -5.572528 2.2630627 -3.4635165 -1.1785462 7.7711205 -7.948044 -6.513163 -6.189668 -1.9740986 2.1104517 6.6061206 -2.4605446 6.588667 -0.9039774 3.3168342 0.8463224 -0.41690293 -3.7832475 0.30920506 -0.5936208 -1.9368986 -2.1912742 -0.77293813 14.013437 -8.162059 -5.4119105 7.991314 8.951236 2.7392085 6.6418815 6.534165 -1.8243054 4.252771 -12.050818 -2.6022713 -7.768534 -2.592903 4.473508 -1.4925585 -1.1790985 -2.6998339 -5.0831513 1.7780621 2.7473211 4.502717 -1.8629684 4.8056183 5.7720737 -2.851959 -3.560162 0.9070049 -5.571776 -6.6641603 -8.549064 9.341259 13.98551 13.328287 4.715678 -8.43611 -4.0080466 2.9565237 -3.2197816 -2.0545578 -3.4955816 1.1928282 10.475592 -0.213022 0.42583376 -8.226965 -7.153927 1.737591 1.4059623 4.723024 8.826604 -3.8805056 -7.62592 3.56062 -7.0498223 -3.8733716 -10.512811 0.33144253 6.2181845 -1.5839751 -1.4971118 -6.8024025 4.847237 -0.47546864 -14.626605 0.46322864 -1.9986559 -4.398611 8.599241 -0.75605565 3.9615316 -1.5002885 -2.019979 12.509684 7.3462744 -4.2632136 -7.9857283 -8.780406 11.12613 -4.027131 6.7980957 5.4266343 0.110884525 4.303148 4.2466545 -1.4800516 -6.0212493 1.2130166 5.326505 1.2910553 1.5780355 -12.138704 1.5372621 7.7010703 -8.245869 -3.0487473 -0.4446744 2.6934144 17.116802 -2.69037 -5.836893 3.4957755 -5.899101 -1.8821939 13.709075 -10.170624 -11.28976 -2.3398445 -2.4475057 1.8339994 6.3164883 -1.7982526 -1.4609287 -4.608108 -0.22360276 -0.25347817 -7.0683384 1.5031906 10.1779375 -5.9775662 12.579889 3.2197173 -5.4937997 -7.523771 3.9401615 0.46611083 8.943039 -2.30749 4.367067 0.16254726 10.288303 3.80576 -6.6294956 -0.50761855 7.177585 4.7528696 -8.417584 -3.7541893 3.554135 2.3274076 -8.302464 6.1379313 0.23857316 0.49469614 11.039985 2.7765102 3.804401 1.4765046 -11.349655 -4.5181394 7.304719 -0.8547656 -3.2354212 -5.035685 -0.74410546 -18.898087 7.2903543 7.7958813 1.4659494 2.8721466 0.71994895 -2.0574427 10.940726 7.642551 -7.7227216 11.696792 -0.29948884 4.4598503 7.5597005 0.49620157 -0.5202056 3.9652362 -4.291289 -4.767858 -0.5351339 -13.316957 -7.4237046 -2.2643118 -6.4578085 -3.9086142 11.464998 -2.8947947 5.7702107 -5.3486385 4.881281 15.170063 1.4764872 1.9097164 -4.292647 0.74121356 -3.5058506 0.101439744 0.4435873 -3.9082434 2.9458528 -10.416474 -5.554735 1.4671494 -1.4947101 -0.44371817 10.060741 -2.700034 -3.4838567 4.645162 -0.37290952 10.101067 7.50763 -0.019639775 -10.104141 -0.5890808 2.085056 -6.4150605 3.8506138 -6.3760757 2.7037318 -7.2821918 -2.5064008 6.4046917 -9.180022 -2.6324697 -3.3119614 5.974971 0.67916965 9.87958 4.6996884 -4.415025 1.9659163 19.714598 14.552489 -5.645769 7.858913 7.009734 5.241489 -2.7240512 -11.384701 -11.777238 -8.414832 8.990619 14.575529 -9.564575 10.447767 -2.0858073 9.004571 2.0302446 7.6151114 -1.9251132 10.585266 -3.4687543 1.9025111 -4.5969725 0.28565907 3.13903 8.758963 3.6081977	Acid red 29 is an organic sodium salt that is the disodium salt of 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It is used as the plasma stain in trichrome techniques. It has a role as a histological dye. It contains a 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.
91825652	1.4589994 3.7838614 2.8837183 -3.322828 -2.6448085 -6.9441743 -0.05283101 2.106474 -1.7473658 2.336557 6.3633714 -4.3599777 -0.005100794 -0.7797428 -1.2168938 -3.3029697 -3.785221 -0.34623352 -4.7952394 2.6487586 -7.573566 -4.871475 -5.8530507 -4.328276 -3.1664782 2.9633098 1.3648686 2.943471 -1.7315966 -4.012034 -1.8980005 -4.7583656 -0.5422495 4.109978 4.721394 2.6740499 -0.7642873 2.4890826 0.60697967 4.569153 -3.0407753 -3.826303 -0.5210361 -0.23450038 -4.002015 2.3688052 3.1101184 -0.5369922 -3.8814414 0.99204403 8.615802 -0.772864 2.993559 3.1760454 3.7308922 -0.5459776 3.2684379 -0.76058966 -3.0993814 -1.727622 0.25312203 -3.834674 1.746926 4.1561513 -2.070884 2.3381548 2.9391668 0.4028892 0.0783383 -1.1359233 1.2025237 4.407006 -4.2976575 -2.1760645 -2.9805908 0.2282516 -4.690763 -0.535914 -0.70086473 3.371013 -3.046397 -2.4182105 -1.0664711 1.2114378 1.1838412 -3.0224319 2.5585988 3.6070852 1.5999085 2.0725665 -1.4753063 -0.006286919 -0.65169984 0.15046667 -4.3363705 2.8725123 2.5218666 -0.27805075 -1.875861 0.53857315 3.4171689 1.7561802 -2.6937826 -2.20633 -1.6015654 -2.7412515 -1.2068326 0.18950342 0.31446823 3.1143794 -2.7548597 -4.6499147 -2.68009 0.87809646 2.9722154 1.0624471 -0.43755943 -1.2380601 3.8600338 2.0057783 3.7579963 -0.4491085 -6.0331492 0.051923677 0.83898664 -4.415023 6.234563 6.2133226 -0.2625861 0.3421571 4.805401 0.420836 -4.089272 1.985636 3.3486578 -0.43634066 2.0850248 -0.8888846 6.5351305 -0.08061314 0.25269052 -0.030588008 1.1866105 5.6447787 6.4289646 -4.941536 1.0745473 4.9474626 -0.9933533 0.59106886 0.9033779 1.6366907 -6.6287575 -0.96552384 2.0739093 0.22402725 2.4262989 3.4610615 1.9961982 -1.3845543 -3.0281432 3.1306057 -1.5277169 -3.8945298 1.2445588 -6.0056105 5.2164464 1.9015751 -4.251509 2.1438007 -0.9937317 4.123634 0.57388353 -1.846076 -0.5229767 -2.2091691 6.6180415 3.0611641 0.90990555 -5.9525633 2.166326 1.1294988 -3.4391317 0.28384548 1.0413822 0.28605416 -2.6258073 0.6022693 3.309907 3.2722723 3.7604048 7.1865454 0.44192988 -2.8411553 -4.450924 0.6487986 1.8118641 0.73229474 0.37355486 -1.1011136 -3.842241 -0.5143873 2.8045118 4.274139 1.2275674 0.49010178 1.9576293 -0.1087476 4.1004333 2.563699 0.26345852 -0.61483335 -0.97065324 1.2079788 0.61768246 1.2844572 -2.8812194 1.028686 3.3931096 1.8451703 -0.18203014 0.44442886 -1.2655153 2.1118407 -5.906326 -2.08609 -0.7570879 -1.0703301 -3.766293 3.022528 -0.46856382 5.142873 -2.2650495 -0.8920697 4.1396747 -1.9368119 3.0932324 -2.026652 -0.2918094 -0.28932834 2.8034344 0.06551959 -0.8489667 -3.2164931 3.4002311 -1.6323419 -1.0730807 0.7549356 -3.6718628 1.0573082 3.9816673 1.3975434 1.2220693 2.77656 -0.3461725 0.5241073 2.5905647 -4.330675 1.3300982 0.15662621 1.9509434 -1.5541241 0.40074867 -0.33237594 2.1999044 1.2488712 3.701604 0.7249451 6.5725937 -1.891838 -0.39575267 1.1415871 2.818617 1.5237103 6.785966 0.84699893 2.872903 -1.4777759 -2.1475258 -1.5108968 0.06931146 -1.5333636 -4.133748 0.9758028 5.298855 -0.6334304 -1.3899423 0.76149833 2.342311 0.28027982 8.42396 2.0262125 2.5857744 -5.3054714 -0.07979478 -3.7934785 -2.8890107 1.7363772 4.3098364 0.9097477	(1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate(2-) is an organophosphonate oxoanion obtained by deprotonation of the carboxy and phosphonate groups as well as protonation of the amino group of (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate; major species at pH 7.3. It is an organophosphonate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate.
6713078	4.313642 2.4342072 -0.3549013 -2.2440374 -3.5593514 -0.8330105 -1.6505524 -1.7585835 1.8243356 4.797195 6.1953344 -3.5569777 -2.8461623 7.730791 1.9809194 0.4969675 10.326207 -1.5769047 -6.0303683 2.6566133 -1.4232022 -8.462523 -5.4380507 2.0357578 -5.3365297 1.4424397 -0.9271176 8.693202 0.6103885 -4.165821 2.4458776 1.6168811 -2.1990266 3.8387406 7.9804764 -1.2454214 -1.2417208 4.0654755 -3.7886343 -1.3807458 -4.871863 3.3539333 9.201115 -3.1604302 -1.0460767 -0.45160037 0.09762135 -0.29278153 -1.189975 2.6415539 3.8437417 -4.393226 2.5795934 -0.6351373 1.5006804 7.7237916 -1.5796281 6.5609217 -1.4588114 -0.44479936 5.532487 -4.2772226 -1.8757467 10.394 -3.1626782 -2.8426826 1.9208143 2.352757 1.39402 -2.7624946 -5.158213 0.09983824 -6.259925 -0.87460494 3.478349 -2.2756987 0.7953522 6.96605 2.4346323 3.5302052 -3.2716517 -0.35512215 -0.57202804 6.176031 1.5973637 -4.222917 2.540499 -4.458029 7.3875875 -2.5362196 3.2818034 -0.5042358 -3.6586654 1.2552674 -1.6002916 4.1460176 -0.6096064 3.097854 -3.1782591 -1.9796108 2.8474004 -7.3893056 -4.1947556 1.7014533 4.582121 4.443874 -4.379256 -6.5329857 -3.7786345 6.938519 -5.4305534 4.283467 2.9464815 -0.72383666 5.6970453 -4.329104 0.41741502 -1.2812666 3.5009787 5.395379 0.93323386 3.355093 -1.8292938 -0.18894084 6.259628 -7.9113994 5.8682404 1.3122932 -2.340626 5.4452763 0.27125 0.46003854 -7.472383 1.913587 6.4914846 3.112251 2.8369758 2.080352 6.856469 4.8620734 -3.7533932 -0.21822158 0.102525614 2.102806 -0.49509406 -4.03634 -5.623886 4.1054926 -2.9202628 -0.858814 -4.5319715 -0.24141015 -4.2693505 2.4770598 3.3671508 -0.82355696 3.0622182 3.162609 4.527133 -3.481778 -2.8686333 1.1251745 -3.2859728 -1.6547507 -8.0533495 0.5511439 7.1765738 1.7293466 -4.699574 -3.187183 1.2535143 5.0935426 -0.1462802 0.32571048 -3.260931 -2.08849 -2.2505279 3.5557735 -1.2646381 1.2925988 -4.3719344 3.0630026 -4.734851 0.48071817 2.860092 -0.4798744 -4.174654 1.5958291 1.5391223 0.49463972 4.7114997 3.0335197 2.3776317 -4.442682 4.481842 -0.19673517 4.48495 -1.5607812 1.4790199 3.3061843 2.930528 2.8963325 2.877361 5.847323 2.8441098 2.4700904 3.7476017 0.48986572 2.0936148 3.935486 0.71864665 -1.2547021 -4.089196 -5.5843186 1.989131 1.1616222 1.2769141 -1.5671029 0.056727067 2.7479992 3.478519 -3.1327553 -2.3835757 -0.6657127 0.73253995 -5.739017 -2.9951816 1.4459957 1.1542549 5.1884117 -1.1943148 -0.44477797 2.3434494 -2.4058197 0.6021166 1.8457481 1.7280455 -0.5469978 -2.5097594 -7.404457 -3.0135777 0.8143568 -3.5906043 1.7442274 -4.732223 -1.7335894 -1.7679937 4.314337 -2.593642 -4.3719153 0.9918375 0.14585364 -1.4900299 2.2195623 0.76469874 6.0712256 3.3658347 -2.1774452 2.257294 0.3149883 -7.091884 1.3025128 -4.46021 -1.0191364 -2.5928962 -3.171879 1.9481125 -0.60961527 3.6973777 -2.8036976 0.58598024 -2.1906087 -2.8408935 5.6739526 3.863575 -1.0647647 -2.3757994 1.3160888 -2.4850097 -3.8185837 -7.491722 -2.6088238 -0.33583882 1.0070943 -1.54596 -3.9164324 -8.12993 -0.29869628 6.5465093 3.1319742 2.6213837 -2.939069 9.318756 2.803639 -3.9324098 -8.837712 1.007968 -2.0766895 1.1168076 4.515636	Epi-cedrol is the 8S-epimer of cedrol. It has a role as a plant metabolite. It is a cedrane sesquiterpenoid and a tertiary alcohol.
5312800	0.019626327 1.9848257 -0.35106972 -3.5825262 -0.6061895 -3.099973 -0.66955566 2.6792994 -2.1768634 1.2015345 1.4288276 -5.1419587 -0.0874517 -0.6623031 -1.0047424 -1.9170384 -0.45975643 0.84515667 -5.1101713 0.7103431 -3.133694 -3.0413978 -0.7567953 -6.088903 -1.4745774 2.9044616 0.76888365 4.215755 -2.7621183 -3.3011448 0.10824937 -2.3259425 -0.22896664 3.9120536 3.1785557 3.6172292 -2.4130611 5.9581804 -1.4505025 4.073308 -1.753202 -2.8309658 -0.42016876 -1.3439099 -5.3660655 -0.00401406 -0.8167827 1.6684297 -0.34145793 3.8960001 3.158033 1.61665 2.460911 3.1817343 2.0713353 -2.0263278 1.5047108 -0.23463729 0.6599442 -2.0897615 -0.7324331 -5.85267 1.8553853 6.1145453 1.0777026 0.2737635 1.2003711 -0.0028066784 1.0818223 -0.62527776 0.74083006 1.3329633 -2.9453645 2.0702865 -1.5573543 -0.8338811 -1.2064341 2.614057 0.95190805 1.7523888 -3.3641095 -1.4936023 -0.13287759 3.2807505 1.5367434 -1.8078752 1.1424232 1.9761704 5.7474184 -2.2726984 -0.120146304 2.0613024 2.088418 0.1721862 0.4180749 0.74396956 0.17926127 -0.18102393 0.7659544 2.6678882 2.4070032 1.0034025 -3.0505486 -1.7064121 -3.0621378 1.8335937 -1.1768911 1.457001 0.77792525 3.5433087 -2.2751925 0.93636477 -4.054249 -0.7944753 0.057953566 -0.98437357 -0.25944245 2.4786806 1.8499441 4.630183 3.8065917 2.2138577 -3.5110629 -0.09766777 0.62890214 -5.2765236 3.6063464 5.1868343 -1.0163689 1.5754575 5.4826474 -2.3963475 -2.6895442 1.2688282 3.1826463 -1.3884771 0.9692839 1.6395805 7.925432 -0.48167208 -3.3516643 0.42578202 -0.391708 3.2696197 5.2007036 -7.785057 -2.697062 4.152187 -3.51769 1.0989774 1.0644652 -1.1452243 -4.957215 2.2669015 -1.3840201 1.1822988 3.6353495 4.993319 6.2734537 -0.66130626 -5.197704 1.2122892 -1.9488047 -3.871561 2.3999443 -0.43241242 4.1428313 3.7863357 -1.9493386 2.7080307 1.010261 4.1988316 0.08025784 0.38560548 -1.592426 -0.7740404 6.6563277 3.4408674 -5.6923366 -6.322188 1.2541595 -0.5574488 -3.3564975 1.315938 3.9522686 2.5801413 -1.9800122 0.82781273 2.4559376 4.6962504 2.4997694 5.971859 -0.9275725 -1.2513607 -0.44240412 0.6553217 1.6028469 3.4079807 2.3858309 0.10712584 -3.4267783 0.32167733 1.6842291 2.790023 0.27345392 -3.505269 0.93732613 0.09206592 1.060202 0.7739756 -0.32937175 0.06724371 1.1877661 -3.8219771 1.1706939 -0.5896368 -3.8603346 -0.7609386 4.3544407 -1.5246446 -1.6526254 2.6574252 -2.5563364 3.088439 -8.270479 0.7455795 -2.1045458 1.9580755 -3.443983 3.525597 0.48579192 1.2484317 -3.1055434 -2.4049435 1.1674615 -0.23704737 4.700373 0.33060315 -2.2288136 -0.31997663 -1.0211679 -0.43804044 1.0363135 -0.62043524 2.4661229 0.17030507 0.23885296 -1.19394 -2.618199 1.9018 3.8254268 -0.17786089 -1.2585073 1.8306816 0.050410844 -1.4806826 3.7571168 -2.8498802 -2.526951 -1.2699873 0.90235174 -3.2720828 -0.42998216 -1.1890975 1.7097652 1.0389804 1.7566952 -3.0624068 3.335888 -2.2698731 -1.9530352 -1.4588851 0.8943159 1.7088311 2.039153 4.4566255 -1.6811744 -1.567068 1.4657133 -2.3227859 -3.6879678 0.26527512 -0.06989588 -0.6876735 4.184607 0.72284067 -0.4322324 0.25010434 3.6862705 2.007903 4.691848 0.46483994 3.7072742 -1.6905346 0.044057697 -5.0584865 1.7968705 -0.20233533 2.93528 2.8927627	(9R)-9-hydroxydecanoic acid is an (omega-1)-hydroxy fatty acid that is capric acid in which the 9-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a decanoic acid.
53477612	-0.4274329 23.874393 3.7486262 -36.936726 -1.2359664 -44.473495 -7.8032384 17.256891 -14.703958 7.9192224 17.196318 -31.586866 -1.9819725 -11.302831 -5.4501023 -20.292763 3.7858222 -4.76776 -39.414997 23.438011 -33.10941 -28.098795 -20.015343 -35.62083 -17.848604 15.02626 22.858007 23.464697 -16.21409 -31.594639 1.9729528 -17.300095 1.7897477 32.331078 23.085766 19.033041 -4.751345 25.885664 1.8471036 36.634655 -18.59393 -4.5809627 -4.5743246 -2.6719093 -41.4409 -1.9500926 0.36059946 12.238164 -13.225139 34.3817 27.796337 11.291763 8.318723 18.627932 24.911432 -4.952958 17.29222 9.25689 -5.4186287 -13.346512 0.31720912 -20.316229 26.460943 21.869083 -20.451313 16.239511 20.070023 11.852234 2.142183 0.2225931 3.8706284 26.344036 -33.591377 5.1020207 -15.839873 -4.706179 -25.761585 7.785797 6.0095325 27.988808 -36.99569 -24.24999 -13.820956 28.654192 23.27857 -19.040558 5.2324576 17.333853 34.18386 -5.1533113 -3.027192 0.3913958 -4.3510547 21.2777 -4.4966397 5.066059 5.055391 -3.4350195 -17.316072 9.06304 15.646394 7.089124 -25.956232 -17.807812 3.6463866 -8.6783285 -14.652268 -2.1011145 -2.8712454 30.861702 -28.577282 -14.2029915 -24.50946 5.703388 16.558104 -16.704824 2.926369 23.62256 13.78197 30.43642 19.688808 -0.868759 -24.438997 -2.91724 21.626995 -42.13078 47.378998 45.574905 -9.798057 17.66541 42.560417 3.5673912 -30.678387 35.004494 36.1432 -8.631264 -6.6688523 -5.268057 57.10133 5.8499618 -8.351663 -11.914606 12.6042385 29.882776 45.016388 -47.51188 -12.936343 31.419407 -33.30782 1.8447739 16.454803 -3.2643392 -24.262272 12.820137 -6.270657 1.3571855 36.35642 22.765825 39.949707 -18.889315 -48.837326 1.466084 -21.555208 -27.562696 12.893004 -28.24258 56.925213 20.363073 -26.235119 2.3015602 -9.548937 24.217571 14.154908 4.157983 -2.736447 -15.101409 49.748993 42.74711 -45.89002 -48.51995 22.673496 -4.5617366 -25.672874 17.48068 27.132772 13.913677 -9.8258 1.7112719 14.9073105 26.17765 35.273212 29.306797 8.692764 -17.795734 -12.770299 7.459607 17.405512 16.736364 9.802947 -5.130076 -16.807634 -15.8893385 12.977207 26.972126 -0.93526345 -11.492781 18.399668 14.740266 17.525898 22.912418 8.075254 2.2606182 1.937183 -10.785115 11.558543 17.1486 -32.122433 -6.4351735 16.965271 -0.36242104 4.512802 11.680054 -21.171679 14.3245125 -41.736588 0.84339803 -13.815706 12.077211 -26.69902 21.463364 0.036123067 8.919548 -30.293905 -14.437237 12.654546 12.387923 25.995993 -0.77589417 -11.233308 0.29247877 10.65902 0.3307867 -5.8245816 -5.1876597 12.569056 -14.786477 -2.057394 -7.893323 -23.457882 12.150188 37.408466 15.245692 -3.0139105 16.076834 -9.474364 4.615165 33.5633 -20.574366 2.986066 -8.275805 3.49132 -28.298172 -7.5234203 0.8422746 7.3496914 1.4344646 15.564427 16.036898 32.378574 -16.008516 -10.595516 1.6842861 13.314776 18.813347 38.35838 1.5309832 -7.931628 -2.0837889 -7.502176 -3.7024822 -24.038424 0.51192063 -1.5342427 10.064781 33.62633 -3.8250945 -0.67317206 1.4185104 22.579466 -6.8835783 43.087196 -9.391226 32.671482 -14.47489 -4.6980233 -38.61636 6.509263 -0.7333518 20.82043 17.529064	Ile-AlaPsi[(E)-CH=CH]Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi[(E)-CH=CH]Gly tripeptoid unit attached to the amino terminus.
70678633	-3.212147 6.1254334 0.9200201 -0.47466266 1.2861496 -13.719768 -2.109828 1.7152368 4.955318 1.0716058 1.0354187 -5.676969 -3.430094 7.719963 5.286007 -0.7875672 4.4087977 -2.3589272 -15.662844 8.692608 -4.8483768 -8.398478 -3.915853 -6.796753 -3.74268 0.04911041 0.17919245 5.6350536 -1.6140685 -4.4935064 -0.6302403 -1.0498798 4.114435 5.529009 7.7827406 3.272017 -1.0078315 6.513167 0.92744726 1.1748508 -5.7153206 3.0397685 -0.9006896 -2.2981572 -0.9770512 -0.71471417 3.3965917 2.1028647 -0.16013414 10.893782 6.0227513 -0.9137628 5.626673 2.2460072 5.3662763 -1.6073055 -4.0357876 0.30561417 -3.169851 -1.4282541 -0.6279394 -3.063322 -1.0089569 2.449254 -4.3527265 1.2528789 0.2221705 2.3030412 -1.3324107 -2.4555411 1.3756272 4.021572 -4.1721897 1.506376 -1.3862132 -3.609728 -10.289261 7.5994678 2.8681188 6.032158 -1.0835388 -4.805155 -1.4129924 2.0487323 0.89438677 -0.93588483 4.1045074 0.48632362 5.592661 -3.040809 -1.5363995 -2.5835419 -1.073168 2.035388 0.7115101 -2.0666177 3.8906994 0.8467806 -4.95532 -1.7947296 1.661634 -2.4424224 -9.303338 -1.6936307 7.2591434 1.6017822 0.822292 -2.3715231 0.744539 2.893192 -2.6220024 -0.6635789 -0.14026225 -1.9085213 10.332234 -6.9296627 0.8298761 2.8796725 6.037066 7.4824634 6.032728 0.30572063 -9.001912 -2.3122246 6.5547557 -11.1825905 9.5399885 6.324979 -5.643128 4.5678754 3.3862405 1.6266658 -9.50974 7.044927 14.132739 4.8474827 1.3918643 -5.8880944 8.329429 11.068361 -6.0521374 -0.535774 1.2739487 4.111708 15.794816 -6.8631773 -4.4853516 6.7700734 -8.516813 3.7348285 8.609236 0.29824898 -11.79965 1.6503936 -0.4447595 2.8475285 11.429356 3.1538973 9.02684 -6.850885 -7.8114743 1.305496 -4.5777617 -2.7110856 5.9929748 -5.0165014 16.512747 4.601421 -5.648203 -1.8021948 1.8199424 3.6360433 7.297521 -3.2158463 1.1456712 -0.5009308 6.5553656 5.6206746 -2.6010013 -0.301507 0.4771608 -0.71886444 -7.393684 -1.0552647 3.9101236 -3.366762 -2.7421744 -1.7509228 -0.14500967 -0.69372076 8.626801 1.0787293 1.2242568 2.527907 -4.1543984 3.1569183 3.8013203 -0.15826148 -0.6321001 -1.3617536 0.71803486 -5.891763 3.8178127 6.2886305 0.9086638 0.5676172 -0.5702567 -0.7269399 3.7180662 6.2242393 -0.6016907 3.8376865 -2.9702404 -1.9865197 3.3941953 3.5081105 -3.2562883 1.4979614 1.8126493 -5.4536605 -0.3191834 -4.2709007 -4.28561 2.1031802 -6.3796678 -4.3351803 -1.6381845 -0.13762423 3.881967 -0.98676664 0.80349857 5.8322477 2.1133654 -0.49874917 -3.1569529 -0.3647404 4.7854934 -0.010382408 -5.1380277 -2.393179 -0.4463074 -4.4983554 -3.0105588 -0.22242281 3.5328014 -1.9479733 2.468776 -1.6391289 -2.9874506 1.151809 3.6150875 4.479291 -1.752437 1.8327353 -0.6950818 4.13395 2.443818 -10.823266 -0.895164 -1.80955 -3.9775827 -4.2541666 -2.3934476 1.3491986 -4.4975905 -2.2279496 3.6919599 1.9304901 3.9229822 0.4389103 2.1835487 0.014936075 0.57800853 7.3430333 12.442122 4.1396575 2.5016172 -0.70327675 2.2411094 0.6147357 -2.5948408 -5.973431 -2.21545 2.8653126 6.1084642 -7.2237554 -0.47997877 -2.3056312 8.1652155 0.7517187 3.4152086 -1.7261792 11.81646 -2.4123316 2.952759 -7.499026 0.3235799 -2.1170673 5.0800867 4.483955	6-(D-glucosyloxy)indole-3-carboxylic acid is an indolyl carbohydrate that is 6-hydroxyindole-3-carboxylic acid in which the hydroxy group is substituted by a D-glucosyl residue. It has a role as a metabolite. It is an indolyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid.
3451792	-0.56549025 0.05139695 -1.15367 -0.04070118 1.4882355 0.7459281 -1.1906594 0.6608134 -0.7764983 1.4447858 1.9978626 -0.71905744 -0.89248765 0.5564852 -0.20864998 -0.73413426 0.09283993 -0.4084424 -3.3720822 0.7234676 -0.5739235 -1.2991332 -2.1872714 -0.49154603 0.41194513 1.6099465 -1.6883523 1.4822454 0.60054034 -2.63412 0.40072924 -1.9243481 -0.97663176 2.337358 1.9845062 0.316534 -0.36472225 4.4501534 -1.2182754 -1.9719589 -2.5246217 -2.4436743 0.29985803 -1.8442206 -1.9417934 0.0771188 0.61982226 -0.9141847 0.20249943 1.52454 0.32807866 -2.2912996 3.3059676 -0.5632917 1.2924694 0.59343445 -1.6502405 -0.18279569 -2.4058838 -0.7295407 -0.22084643 0.5479712 1.5482429 3.4886827 0.9081137 0.49011213 0.047647007 -1.336834 0.066467606 0.86478806 -0.44432124 0.4191061 -1.247751 0.61814713 -0.38473976 0.39318717 0.70055085 0.40723738 2.0497074 1.793255 0.10484852 0.2703481 0.5351568 0.77747 -1.037923 -1.2852973 2.0673828 0.8022733 1.8157814 0.4386707 -0.5336174 1.4608505 0.6272609 -1.2829485 -1.8011694 1.0962697 -1.4135596 0.98725057 2.2178924 0.23130776 2.347574 -0.4320179 -1.4123645 0.22647816 -1.1649644 1.8474569 0.6386591 -0.91285175 -0.91996986 1.9438006 -1.4092661 -1.3868556 -1.6937559 -1.6656089 1.4408981 0.71993166 0.93772554 0.78928626 -1.5248519 0.9191958 1.3935266 -0.10916033 -1.1287928 1.0688657 -0.15850577 -3.226326 2.1639762 -0.3502008 0.3854003 2.32464 2.34269 -2.8338325 -2.2831109 2.474161 0.98266685 1.1654347 2.7543325 1.2537886 2.4193397 -0.37447405 -1.3843334 0.30559677 0.51881766 -1.0579913 -0.68631554 -0.38068926 0.17563497 2.4892313 -2.8356833 0.60801435 0.18070519 -0.7829271 -2.0637858 -0.48084283 -0.44100195 -0.22179738 1.9542384 0.07469022 1.3394969 0.0068794414 -0.6549133 0.24876457 -2.465713 -0.85665697 0.6114641 -0.27648997 1.758793 2.3589706 -1.9381169 1.4661186 1.6158695 1.930759 0.43424374 0.30075452 0.06941424 -1.946884 1.174988 -0.22209075 -2.1114495 -1.4852239 -0.5114742 1.4645325 -0.451717 -1.488515 -0.0998335 -1.0762773 -1.6746752 1.8128704 0.79551166 0.33161074 1.0732732 1.593077 -1.5304651 2.5967906 0.13398775 -0.06166243 0.30114394 -0.23439409 0.121133596 1.5349873 -0.32662538 -1.3870964 1.4941013 0.6290926 0.9602133 -1.1828085 -0.79254746 1.2882855 -1.0797817 -0.019180939 -2.0255451 0.56563574 2.1905696 -2.9800215 0.46941954 0.10380828 -0.05752664 0.7727485 -0.30484584 0.7735902 0.6705321 -0.9912584 -0.37659106 1.1483778 -1.3880005 -1.3868407 -1.1874038 -1.7469087 0.96605074 0.03838153 1.613281 -0.36223146 0.49437588 0.42028996 0.14428917 0.5253264 1.6017976 -1.1963099 -1.674367 1.3361143 0.8807474 0.5608322 0.64649194 0.4662273 -1.6633319 -0.7585111 0.61324394 1.5771806 -0.8356278 -0.15092607 1.8869542 0.9461539 0.949869 1.7756128 0.02841869 -1.2686653 1.4015359 -1.127608 0.093458705 -0.51671046 1.8358163 1.3666892 -1.1228406 -2.3704243 0.6172656 -0.14550826 -0.28569943 -0.8119533 2.4016666 0.40951216 -0.058647856 -2.8809173 1.3332403 1.3851204 2.7682006 -2.013642 -0.871403 0.62504125 -1.4757613 -1.805374 -2.1298933 -2.6131206 -1.8400989 -0.08343587 0.6439072 -0.3253954 0.59196085 -0.73132837 1.4898599 0.80006015 0.23443842 0.2449518 2.0067923 -2.616497 1.2361739 -2.0244904 0.7882442 3.4625754 1.9514755 0.58563274	2-dimethylammonioethyl chloride is an organic cation obtained by protonation of the tertiary amino function of 2-dimethylaminoethyl chloride. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-dimethylaminoethyl chloride.
92136106	1.2057283 2.0402746 -0.08350217 -5.1469464 -0.87993747 -4.3795695 -1.7700654 2.8943677 -3.704314 2.4759862 4.252386 -6.697445 1.4927729 -0.60228574 -0.54754233 -2.2005656 -0.06109146 1.9380713 -6.3844733 0.7513261 -3.5757427 -2.6405792 -0.42680195 -8.927059 -2.7434268 3.6828241 1.455196 8.260104 -3.9656096 -3.9030094 0.49629322 -2.8876753 -1.2720274 4.636649 6.5453377 4.732153 -2.3883135 7.0499625 -1.946043 4.5234666 -0.35029775 -4.7270656 -0.97062045 -1.859611 -6.7796893 0.16510245 -0.9647644 1.3563311 -0.3727999 4.0146685 4.512994 2.2028866 2.8895025 3.6103575 2.1149585 -3.883343 0.48011836 0.26385525 0.61699265 -3.0928838 -1.1170344 -6.6515384 1.3014534 8.523694 1.6372869 1.0455374 1.1705153 1.0149808 2.3705747 -3.1118684 1.0633855 0.85398984 -4.7778964 2.0261273 -2.1004362 -0.39941436 -2.918091 4.6608443 2.5253735 2.999928 -4.356636 -0.24276309 -0.35388705 5.5650973 1.589643 -1.7925271 -0.39280194 0.83606756 7.9339857 -3.8368144 0.37760812 2.7009163 3.84939 -0.40097302 -0.4486529 0.10166683 -0.32816824 0.030405134 0.7713338 4.338876 3.1286745 1.570399 -3.383072 -0.7701066 -4.148083 3.2158246 -0.80023956 0.97490203 2.0100644 5.038929 -2.8027883 1.5702727 -6.8003063 -2.2816381 0.5228588 -1.2269133 -1.4229357 4.4418716 3.4353378 7.3673744 6.8971996 2.385474 -1.5260125 0.25933462 2.071884 -9.527176 5.4380007 7.887021 -1.429728 3.1511037 7.444712 -5.165117 -4.3068633 2.4077468 3.767619 -2.1789281 2.148835 1.5370772 9.6855955 0.6164732 -3.9589624 0.6631088 -0.15909892 3.3676662 6.159383 -11.33847 -4.1397715 6.0601993 -5.0159974 -0.20967376 -0.09302951 -1.7186148 -5.4654346 3.0083115 -1.2704942 0.6182264 1.9612503 5.7291164 8.692942 -1.427882 -6.1016603 2.2737155 -1.8890731 -5.057075 3.6695807 0.28316802 3.8571916 6.697687 -2.883878 2.8236902 0.9658569 6.5248237 -0.9023102 1.7084056 -2.1294286 -1.3914226 7.7577276 3.745839 -8.133607 -8.147153 1.9505368 -0.16481405 -3.624112 0.84997594 4.74457 3.096881 -2.8015006 0.97834426 2.4105396 6.1462393 2.59078 7.8543954 -0.84418255 -1.6246557 0.5794407 1.3476809 2.860476 3.5323625 3.836646 1.36465 -3.308672 0.7005852 2.0188804 2.8008323 0.17246328 -4.7969465 2.0015988 -1.1921529 1.5571197 -0.56072235 -2.0507934 -0.34518275 2.3454757 -5.698266 1.2691665 -1.36993 -3.2744393 -1.7754991 4.8346996 -2.0701668 -2.151917 4.102221 -4.387521 2.882895 -10.788402 2.4216142 -3.6051567 1.4576312 -4.0323715 5.3709927 1.0703825 2.3377304 -3.723041 -2.7966638 1.190154 -1.0572991 5.650477 -0.9240535 -3.6469855 -0.8614719 -2.6210237 -0.665569 1.7669677 -1.1707606 1.7788318 2.4371967 0.07506055 -1.1365567 -3.5143287 4.0156217 4.51262 -0.17492601 -1.1489766 2.2029707 0.3204223 -2.5639236 4.610628 -3.6184928 -3.6574357 -1.9246929 1.0165147 -3.3938255 -1.7129939 -1.7658995 2.130563 1.665284 2.9059129 -3.2039552 3.9923348 -2.2705138 -2.845385 -3.4533699 0.2786187 2.5019243 0.39763424 6.282268 -1.2956505 -0.57982194 3.1426442 -3.3331676 -5.737668 1.8390341 -1.7062823 -0.5371964 4.4990177 2.7065678 0.14711647 -0.54519236 3.9651806 4.2557125 5.134744 1.2092677 3.0386927 -1.9101899 0.29070038 -4.7518673 2.3903818 -0.11803225 2.3084006 3.3526127	(Z)-13-methyltetradec-2-enoic acid is an alpha,beta-unsaturated monocarboxylic acid that is cis-2-tetradecenoic acid in which one of the hydrogens at position 13 has been replaced by a methyl group. It is an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid and a monounsaturated fatty acid.
9819401	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Beta-D-Galp-(1->3)-alpha-D-Glcp is a disacccharide consisting of beta-D-galactopyranose and alpha-D-glucopyranose linked in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and an alpha-D-glucose.
90659821	4.1465225 11.626925 6.1045322 -14.699456 4.720835 -17.41246 -5.4767733 10.067005 -6.5718055 7.5264597 10.955429 -16.946209 -1.608355 -3.0849633 -0.7195507 -8.309942 -1.0558143 7.5003633 -27.709108 3.0052109 -12.937196 -13.294188 -3.8292756 -26.757889 -9.161227 16.605286 2.889059 16.964378 -10.406091 -12.201263 3.854234 -10.144764 -0.5703431 14.576031 20.343433 11.731731 -11.625394 29.496271 -3.9961677 13.680489 -8.836535 -17.658802 -1.9550757 -2.5780165 -19.459108 -0.19944987 -5.616446 9.269031 -1.9834706 21.270184 15.923504 7.136851 15.222396 9.905671 15.169149 -13.3967085 1.9904231 2.5052285 0.73520356 -7.4269376 -2.2609909 -23.880758 3.4470427 25.241386 9.963186 0.51226103 0.17830794 -1.3365161 4.715927 -8.336654 -0.19046603 -1.9680632 -11.670461 12.851599 -4.0520554 -0.7440153 -8.333873 15.350803 1.1173434 3.7883677 -16.86105 -6.190296 -0.019167274 15.25803 6.088627 -1.7708007 10.120791 6.371786 25.889519 -13.047382 5.2716894 11.513807 10.528761 -2.2507198 1.7315474 -3.567811 5.2852774 1.9765652 9.291115 14.130431 14.174912 9.211443 -14.514502 -1.3351462 -11.376894 11.590289 2.581886 5.6731052 7.8464375 18.350397 -12.523958 12.592666 -13.240689 -5.0012007 8.879673 -6.2463427 -6.9352016 10.226134 16.034595 21.61675 26.507654 8.975854 -17.750298 -1.7776287 10.860844 -36.02321 19.314388 23.910973 -3.4241135 15.086173 21.340488 -11.4080105 -11.070154 13.578278 21.554867 -4.5137606 10.902064 3.3069973 30.55937 3.2156255 -15.665857 2.7120175 4.407078 11.226022 29.835505 -31.285349 -13.403176 26.879211 -21.268137 2.9019337 10.391092 0.5607872 -15.783832 7.918121 -11.226157 9.3263035 17.111824 23.677958 35.39009 -3.4576356 -25.371227 5.4264736 -13.536736 -15.084974 18.04727 2.587009 22.38688 19.91196 -11.612207 13.978242 9.989847 22.127794 -0.32141715 -0.6991368 -6.5154767 -0.627784 31.461233 14.792203 -25.614384 -26.497358 -2.5004408 4.2598624 -13.675921 3.4223707 14.939725 7.8746324 -1.905511 -3.5004096 11.73312 17.245285 7.6378274 26.041267 -5.4133215 0.46549088 -0.27090332 6.4542437 2.0373166 13.804338 11.777003 3.282652 -11.087075 -2.1619477 8.6237755 11.149802 5.8045707 -15.880619 -0.34569263 0.22298448 0.46127552 3.3152077 -6.661687 -2.7414756 7.455791 -19.544943 -1.9923527 2.412219 -13.999796 -3.2957087 18.067596 -10.489661 -7.412442 10.941087 -9.121674 12.279879 -35.296925 0.6737258 -14.461601 0.81129473 -10.845061 17.134655 -0.33969903 3.8054602 -9.296662 -7.6617126 0.9011302 -0.14241451 25.332932 1.175783 -14.527601 -0.7411613 -3.5440917 -8.347658 6.5428863 -6.384355 11.347567 9.330539 4.2648654 -8.891375 -8.676863 15.229852 12.648917 -0.1876284 -4.248138 7.5025315 6.497424 -3.5561333 12.297699 -19.455015 -16.861052 -6.9965816 0.84222585 -13.151032 -0.69967604 -8.656703 11.701256 -2.4900937 5.9520392 -10.447581 18.985031 -7.2974625 -10.201369 -7.285664 1.4028113 4.5183315 7.5363994 28.346313 -8.16323 -9.550068 17.641443 -5.388347 -9.18325 -2.491353 -4.7832956 -3.3407078 22.06048 5.496783 -0.32354355 -2.7012317 17.786755 13.350904 17.321642 2.7871478 19.059605 -1.3951979 8.69317 -18.469337 9.505538 -1.9239373 11.475293 10.489818	Beta-D-galactosyl-N-(tricosanoyl)sphingosine is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is specified as tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid.
25137843	4.6926017 20.625378 3.4619672 -4.51933 5.8796926 -24.6425 -1.9883308 14.884016 5.5972176 13.659469 14.922737 -12.87974 -0.7458809 9.79098 6.2274885 -7.6475434 8.865565 -1.0258731 -33.099957 15.033882 -18.740446 -17.625996 -19.654667 -14.46941 -16.655533 6.1597586 4.5434184 17.652565 -6.492322 -13.616085 -0.8047813 0.121308684 3.8249764 15.557299 19.580093 8.341365 4.7540064 17.551529 0.8220496 2.8515723 -12.228946 1.4697915 -4.9169717 -7.3499293 -18.4781 0.866964 8.520285 -0.54345083 -2.9168766 9.377917 19.95015 -0.84898335 11.968761 10.40098 17.961235 -3.883817 1.500522 -0.76426274 -8.517847 -12.74918 4.6252 -10.890198 11.243291 15.607705 -6.960924 -0.34524822 6.151622 2.7087235 5.6664906 2.9245706 1.3789898 8.715506 -20.419952 8.710145 -0.4823577 2.808228 -18.346664 8.914595 5.305389 7.005336 -8.1798115 -10.035663 -0.5082437 8.584245 1.7739744 -2.933669 11.510022 5.971459 14.461028 -9.968126 -4.950173 -1.79288 7.353645 4.496539 -6.7387443 -0.7740873 14.230967 -3.3493214 5.0776706 1.5142466 10.084827 8.284956 -11.768859 -2.3815913 -0.4868513 -3.4818301 1.0870335 -0.16084583 7.3736115 20.721853 -17.79592 -5.477244 -12.111286 -2.6971688 13.089938 -2.7028615 -2.7982876 2.2152941 12.235862 12.970257 15.931645 -1.2432567 -24.277666 -0.93910545 11.152986 -20.771603 28.585245 14.089022 -4.714473 19.773684 12.362457 1.810718 -17.88897 19.08183 26.078106 0.48414838 7.6952615 -0.38721088 26.53998 17.100576 -0.3982476 -5.589925 4.7580423 16.999537 26.566597 -21.26078 -6.6662407 25.620394 -23.337225 3.5946085 16.515818 0.13381486 -23.774744 3.2672179 -6.8305864 5.7025228 19.77269 19.36737 23.154713 -12.434151 -14.147424 2.0796828 -21.528994 -9.004697 7.9245663 -11.438953 29.77878 11.370141 -15.585819 -3.4104645 5.99041 11.430786 12.817977 -6.7965436 1.6446251 -6.3747115 23.792828 8.755001 -1.0614805 -2.848023 1.8328674 -3.36071 -6.93713 -1.7471387 14.939603 0.99371064 -2.185203 -4.7732906 2.292748 -3.1114733 16.266987 10.723622 4.822541 -5.1036034 -5.023288 8.537174 3.5053768 -3.7916992 -2.9045813 -2.1631322 -8.251126 -10.819382 12.562497 15.544109 3.0219116 4.4206586 2.6375508 -3.3447037 12.297051 12.989297 5.291544 5.3039455 0.7617438 3.5242991 1.704694 11.46555 -5.025067 8.201078 12.218641 -1.363401 -3.7579489 -8.191412 -8.0751915 8.338967 -14.671987 -9.646309 -5.8467965 1.9250551 1.2683666 -2.5282435 -0.345039 11.927134 -6.7421093 -4.7334156 -0.8585556 1.7022527 16.715025 -4.8299236 -3.774571 -5.797755 5.568067 0.52925676 -1.8166423 -5.315663 11.521977 -2.7161744 0.3393059 -8.323204 -3.928647 -1.2733159 14.421684 8.369705 5.4704957 1.269136 -2.4001234 7.740758 4.7144065 -20.260038 -4.8111367 -2.1962254 -3.3586884 -9.672897 -4.8862257 -3.2039027 5.07677 -3.829467 10.04029 3.4003258 8.927472 -6.2385783 -0.46636176 6.5537243 12.519049 -2.386714 21.831036 5.369291 -2.9882903 -12.748281 -0.43494254 2.0622997 0.78234076 -5.89327 -8.274987 1.2126533 12.037361 -10.60017 -0.19587463 -6.2864585 9.368731 -5.0683527 13.494118 -5.3428116 14.525402 -5.7064476 1.9307376 -15.930245 -2.96434 8.309548 7.1052938 6.743654	3-oxopropanoyl-CoA is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxopropanoic acid. It derives from a 3-oxopropanoic acid. It is a conjugate acid of a 3-oxopropanoyl-CoA(4-).
66011	0.2573426 3.4912863 -0.23051849 -1.9710022 1.3101547 -4.629905 -3.728318 3.1322782 -2.262407 2.4173856 4.1795607 -4.0663643 0.90005887 2.4986205 1.0730041 -0.93996954 -0.6358857 0.72094023 -3.55935 1.5580305 -4.4472814 -1.7689065 -0.32369685 -4.217485 -1.2572988 -0.48802924 -1.0093173 3.7372332 -1.6767796 -1.5696794 -1.952838 -1.4675936 1.5849543 0.4011157 -0.09740262 2.9774122 0.5457451 2.211848 0.3004095 1.4734048 -1.6497872 -1.4590591 0.91411823 -1.0520645 -1.1945795 -0.16458446 4.848001 -2.0296392 -2.1463897 0.119689636 4.2182527 -0.26934576 1.8177145 3.3437278 -0.618592 -1.7464948 -0.38835973 -2.3706875 -3.4389381 0.4942728 0.044264458 0.33813876 -0.36456767 -0.7978573 0.9829557 2.081576 0.93014616 0.18527238 0.112575896 1.3504369 0.124845095 -1.028078 0.5212898 1.7435467 -1.5527768 -2.3667068 -0.4126814 2.3160126 5.59417 0.59351754 0.5780628 -3.8028626 -0.66239434 -0.47569633 0.33665824 -2.4038973 0.40205693 0.4829824 2.9716876 0.59380543 0.030169263 -2.1595905 -0.24828574 0.025609128 -0.48125345 1.0814681 1.4696546 -2.1370592 -2.672969 0.42819905 -1.3297445 0.29001594 -2.3776371 -1.9508706 -0.28370056 0.3468487 0.7106172 -2.767888 2.7103431 1.2916332 -4.1771183 -1.8489933 -2.0964332 -0.61740613 1.789865 -1.5882069 -0.4412153 -0.35961226 1.073076 2.9794378 1.8506474 -0.78379637 -3.9014063 -3.5596013 4.324823 -2.3988647 2.2923408 3.725572 0.010273302 0.6855602 0.9340386 -2.662532 -3.807361 1.6040975 0.790113 2.1028898 0.34131315 -4.8996463 2.4728768 0.8792077 0.71430653 -0.21075866 0.11023545 2.9199572 5.8940797 -2.4479558 -0.1335234 4.341539 -2.6349664 0.5423651 3.6179624 -3.0826447 -4.3514557 -1.3510553 0.2340057 0.12811331 1.8038566 0.5669154 -0.37230998 -0.659672 -1.2685903 -0.25603142 -2.9815576 -0.7019031 2.0229301 -1.6124136 4.543774 2.4666064 -2.8342326 -2.9235768 1.6472777 0.64416045 3.734625 -3.1269352 3.7372808 -2.1302993 5.149114 0.36550874 -3.6674223 0.75749195 3.799986 -0.1622406 -2.72608 -1.5369086 1.4873425 1.2520136 -4.1267223 1.8952687 -0.48837796 -0.32027683 4.3671565 0.5324934 -1.0852243 -2.078588 -5.345291 -0.3918302 1.705087 -0.1628078 -0.80073535 -0.41213608 -2.3614347 -5.270481 2.3255587 1.5692663 0.8033862 -0.31826782 0.5661155 -1.3514359 2.7826147 2.9839976 -2.9328804 4.267467 0.50501716 1.9916546 2.5642765 -1.019222 -1.5891349 0.36051977 -0.48186547 -1.4796475 1.7252342 -3.8773243 -3.6318023 -1.6717422 -2.6431234 0.13153382 6.611672 -3.3762531 1.0945728 -3.3081424 0.5242132 4.80405 1.4686025 0.04907459 0.01929462 0.42808786 -2.466427 1.3051668 1.8593115 0.8325303 1.9412949 -3.6948044 -1.9535813 1.0323845 0.744202 -1.2874842 3.6568713 0.6307 -3.607235 2.8962796 0.2358124 4.429908 4.463829 -1.8556072 -4.2455144 -1.586856 2.8453581 -4.1573114 0.8054229 -4.9260936 1.0350183 -1.4457798 -0.8996892 1.4663695 -3.4034765 -1.2555479 -0.8188095 1.4011309 1.8999777 2.4859965 1.5913961 0.078410886 2.4950752 5.4669166 7.2076664 -2.508608 3.5728106 2.0574226 0.97219694 -0.5936378 -5.063048 -4.3509464 -4.2675214 2.3291693 2.689302 -1.8220831 1.7693135 -1.2127452 2.033275 -0.120080695 3.7932365 1.8523184 3.3129866 -2.703531 3.4254677 -0.94333047 0.6641554 0.67162657 1.7704343 1.9754354	4-nitrobenzyl bromide is a C-nitro compound that consists of nitrobenzene bearing a bromomethyl substituent at the para-position. It has a role as an allergen and a sensitiser. It is a C-nitro compound and a member of benzyl bromides.
3744	-2.0578632 3.236251 -1.0872726 -0.78536814 1.0528214 -4.5455475 -3.2406933 2.3232758 -2.4276407 0.96233225 0.9089657 -2.7329957 1.6293077 3.9483132 2.493529 -1.7952745 2.5857158 1.8721163 -5.3739476 3.3819067 -2.7732348 -1.666947 -0.08005966 -4.4986167 -0.16595705 -0.2975017 -0.084178925 4.2977834 -2.5233693 -2.8516307 -2.8379192 -1.19901 2.3951545 1.7174975 0.5031397 3.0873427 1.4784185 3.4197698 -0.8308344 2.1991343 -1.3442539 0.90579236 1.5355343 -2.0258896 -3.0668125 -1.1047249 3.7020488 -0.29250574 -0.65270835 2.0437627 2.9738026 0.9894011 2.4328558 2.6206656 -1.3750451 -2.097426 -1.4855753 -3.7585678 -2.5987127 -0.84777975 -1.4357357 -0.55015075 0.40630552 1.6450388 -1.5188819 1.9172106 -2.0950108 0.10835947 0.5166852 0.46593666 0.2748166 3.273223 -1.5492363 -0.2407324 -0.93377364 -1.0397111 -2.8337927 2.6007063 2.656525 5.257067 1.4693576 -1.4855757 0.75698656 1.250248 -1.970365 -0.29317755 1.7453945 -0.7632309 2.914022 -0.79998946 -0.8615188 -0.53679013 0.09853369 1.0344343 0.46353602 0.5851499 -0.94907856 -0.25217122 -4.8164883 -0.8190544 -1.9857074 -1.3085089 -3.9398081 -2.815729 1.7844878 0.24626946 1.6075661 -3.5305848 0.57908815 1.4397941 0.18203944 -3.5988157 -3.843458 -1.2281584 3.3521621 -3.3701348 4.4318466 1.3906624 0.6100906 5.048857 1.5563501 -0.3247348 -4.197213 -0.32874066 4.5237575 -4.3626738 2.5944471 3.3014107 0.9850007 2.1166766 5.569014 -0.7640314 -4.824572 1.2289915 5.1720357 1.7730782 -1.5536454 -3.9368382 3.5189393 4.959285 -3.0679579 0.3063079 0.34427303 3.7989752 6.80866 -5.129125 -1.141562 0.90030235 -5.0831685 2.9507487 4.926888 -1.9033154 -9.051005 0.6486337 -1.0358853 -0.107616276 3.8786623 0.6472945 3.0421004 -5.0911613 -2.5344725 1.3710446 -1.7537103 -3.9045358 2.97132 -3.4198587 5.1296244 2.4167626 -1.6372068 -0.79444623 -1.3971385 -0.078153715 3.7504978 -0.7109348 2.0050437 -2.1878383 3.1838388 0.79218787 -3.319727 -2.2503433 6.9441056 -1.6199833 -2.9554515 -0.4478229 4.7994 -0.24476562 -5.0276985 2.2983303 -0.9947377 0.6902453 6.905049 0.59648484 -0.45910484 -1.775214 -3.8861022 0.35346058 3.344097 0.62269616 -0.54824626 -1.7656101 -0.6301152 -6.273828 2.2690623 1.4500003 -1.0722927 0.2895524 1.3241732 -0.44191983 4.3832984 2.6987045 -0.78154206 5.613323 1.1467494 -1.4324962 5.031542 -0.48031327 -3.479035 0.7236514 0.40963656 -2.4589689 0.44838983 -2.5287468 -3.890283 -0.5433372 -6.4179587 0.6161923 2.027643 -0.5152039 0.7944979 -1.781567 0.5096003 3.391992 0.5821191 -1.5376108 -1.3789645 -0.097397216 1.111154 0.17334722 0.37838554 -0.006361313 1.3252304 -3.2076588 -2.6830802 -0.43324688 0.43773127 -3.0061216 1.7312704 0.59229624 -2.39723 2.4551911 2.7338388 3.0349581 0.24694118 -0.50232005 -3.4651797 -0.23911992 3.8008878 -4.709749 0.29316297 -4.124563 -0.1394149 -2.6559505 -3.8792999 1.3896092 -3.9831326 -0.19368878 0.35663626 -0.315695 0.86538345 0.6856199 0.40265474 -0.0921501 1.8309946 6.164686 5.8023186 -1.1734773 1.8258308 1.853994 -1.2166175 -2.130121 -3.676803 -4.1718736 -2.9269862 2.5459857 2.3383949 -3.1300528 2.7352467 -0.32284495 4.179251 -1.1776206 3.139477 0.92278725 4.453421 -1.9891797 1.0930253 -1.6431929 0.8736055 -0.038631357 2.4812493 3.2003286	3-(1H-indol-3-yl)propanoic acid is an indol-3-yl carboxylic acid that is propionic acid substituted by a 1H-indol-3-yl group at position 3. It has a role as an auxin, a human metabolite and a plant metabolite. It derives from a propionic acid. It is a conjugate acid of a 3-(1H-indol-3-yl)propanoate.
126456531	12.026534 26.494528 7.368848 -12.342431 5.194327 -27.51533 -9.655693 17.412296 -2.7232056 18.573225 26.09199 -18.095776 1.9743881 9.661903 7.3568325 -13.9876 9.2649355 3.581962 -39.661297 13.89988 -22.263231 -19.939302 -18.19117 -22.567728 -21.180962 11.480583 7.5494995 25.318806 -12.4098835 -19.618023 -1.3588594 -6.0756087 -1.3231404 18.434761 29.409353 13.80107 4.156422 23.691036 -0.8309915 8.6711035 -11.449483 -7.463072 -4.6054993 -8.250365 -22.91396 4.493343 7.6833997 0.76662654 -6.4244366 9.0429 28.084562 3.605847 18.225876 14.378008 19.081795 -9.67486 1.5389276 -1.1831102 -7.9691525 -15.3754635 6.415907 -18.663826 8.168305 20.92312 0.029356197 0.16869614 9.539161 0.7490229 8.625675 -6.1988935 4.9212 5.6360297 -22.993958 8.014576 -3.4698017 5.2917576 -21.326977 13.329638 9.138233 8.350516 -11.728936 -9.626759 0.93463254 15.651477 3.7238314 -3.865846 10.750429 7.554975 23.562252 -13.664491 -1.5799459 1.4750164 12.259226 0.37432072 -9.181804 1.1631222 13.581397 -1.1649086 5.9174075 6.6586323 13.13172 9.468232 -14.668259 -2.9801455 -7.973767 1.9533563 -0.74226815 -0.31190023 11.295472 26.165405 -22.348364 -4.553325 -20.254341 -6.353605 14.210845 1.3923523 -9.574304 5.9911103 18.949184 20.037207 29.820547 -2.8177195 -21.15643 1.0029753 18.32443 -36.617313 34.586468 25.25312 -6.0245414 27.102222 20.3253 -5.2760124 -19.82245 19.466003 29.92127 -3.0886662 10.053496 -0.5330903 34.291035 17.353838 -2.2192106 -5.714741 7.0161524 20.10265 32.460503 -33.085346 -7.056334 32.27344 -26.87675 1.340972 13.088217 -0.33726165 -29.507593 3.9502404 -6.149554 4.261222 16.2063 26.704206 32.09656 -12.031351 -20.733826 8.470315 -19.742607 -14.590589 16.8124 -10.697973 27.607029 19.08933 -20.013538 3.2675233 6.0791516 19.239946 9.276398 -4.668728 -0.005131483 -4.327364 32.04155 11.888299 -4.205451 -10.673877 2.7910829 1.6375449 -11.9646225 -3.7489781 16.652147 2.9264944 -6.302596 -4.8078194 6.955182 5.225577 15.623903 21.462225 2.706132 -5.269828 -4.3169446 9.224777 7.578746 -0.8040297 2.0185857 0.30352342 -7.6906943 -8.936496 11.950429 16.025085 5.708187 0.09935196 3.396216 -7.5414987 16.441027 10.637495 0.13771404 5.1467247 5.9576116 -3.4093435 1.8978064 7.387479 -2.8027306 1.5838158 17.348448 -3.7584012 -5.103019 -0.907198 -12.7010355 9.542596 -28.156141 -6.607776 -10.45069 -1.4892524 -2.180174 2.9412615 1.8908943 14.352224 -5.0747085 -10.423428 4.868062 0.073046885 24.209555 -7.9304037 -7.468397 -10.694574 4.5574875 -1.6215546 0.49179882 -10.4420595 13.224048 4.1194477 0.45675611 -6.0170784 -6.7188187 8.221977 19.992138 9.05225 6.0422654 1.9374311 0.38667858 2.9827228 12.609755 -19.93741 -12.151757 -8.497219 3.6179938 -11.730422 -5.8472104 -6.8553867 9.315253 -1.0544548 12.151974 0.9982475 16.601892 -7.8900714 -3.477633 4.218354 13.487144 0.5807344 20.921425 14.703017 -0.6767938 -10.628352 7.0256557 -0.23530877 -3.4732468 -1.7825739 -12.481318 3.080918 19.673214 -2.2793217 0.17980513 -10.621527 13.391928 1.4815354 20.319942 2.8848758 18.046852 -7.2951956 6.501484 -17.307882 -1.886769 10.671352 6.990809 8.671629	5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA.
2913	2.0541406 7.955498 -4.8897114 -2.3718886 -0.15049563 -5.6480894 -10.364982 2.0687785 -5.7262483 4.7644134 4.432323 -5.2002196 -0.015703045 11.089652 4.8374214 -2.479243 5.653711 2.4416635 -5.3077874 4.7428713 -5.5935946 0.3108822 -3.2855837 -4.423574 1.3896661 -0.98352695 -2.5471692 9.205237 -1.1486963 -5.058245 -1.0706401 -0.25290197 1.8741614 2.011656 1.2534525 1.9742423 2.9152958 1.3330767 -1.318583 -2.2766047 -3.3375318 1.4175266 6.460329 -5.358232 -0.72781384 -3.221171 7.978365 -5.9511642 -1.3942952 0.97213817 6.511227 -1.7563518 3.5922284 1.6767145 -5.1888065 0.59695506 -3.658843 -4.854725 -5.826131 0.059559934 2.9964213 -1.0492984 -4.088165 0.90078056 -0.71858394 2.3011496 -2.2597609 1.3881494 -3.1545932 3.5202675 -1.2831064 2.582702 -1.2002319 -1.8232198 1.6376648 -3.3303587 -1.631064 9.150297 8.124274 7.7003613 2.7345397 -3.6154265 0.6645507 2.9657247 -0.12014598 -3.985608 3.1124773 -5.742098 10.679254 -5.151174 0.67339355 -6.8965244 -1.993291 -1.284517 -0.5870305 4.414756 -4.4615684 0.09476642 -7.7311945 -0.29265684 -4.3438125 -8.059037 -5.6586747 -2.118458 5.8877397 1.7539511 -0.26467657 -6.141925 -0.891148 2.362185 -1.8809048 -3.873242 -3.3585436 -2.0111456 8.955254 -3.8923101 2.7970998 0.49457625 2.4200459 5.769562 0.7590727 -1.0649657 -3.8800616 1.5502682 9.984709 -7.700827 4.9643173 5.8183637 0.86022854 3.0561461 5.7407417 0.923224 -10.013827 1.281285 6.931323 5.373952 -1.1198759 -3.7308035 -1.3532025 6.06124 -3.815279 0.65124387 0.44633752 4.4218726 6.784884 -2.8958585 -3.4757562 0.57694507 -4.56143 1.9757773 8.231994 -9.00148 -11.527147 2.175653 -3.5091782 -3.1058283 2.1584692 0.38558894 0.40128392 -6.804297 -0.16433164 -1.0156995 -7.1246533 -2.5436566 2.72845 -3.2724378 9.000627 2.8351607 -2.8812563 -3.6111822 -2.0951235 -1.1676719 5.9349895 -0.30738652 3.4433482 -4.2171392 0.7220748 0.5774762 -6.377207 2.6899579 8.941735 1.8895149 -5.9902925 -3.667736 4.4461837 -0.9113618 -8.32728 6.346567 -3.9275982 1.560338 6.993228 -2.624745 1.387902 -2.738883 -6.7040534 -3.1351979 4.941165 -0.2745511 -0.356637 2.2133055 4.9981623 -10.799668 1.1112585 1.171716 2.9208536 4.902496 2.4276097 -4.731979 4.050697 3.197381 -1.0230811 8.299835 1.5806808 1.767785 6.2932005 0.23891526 -0.5744662 0.17922923 -2.7450914 -3.0398135 5.905323 -11.050584 -4.8113165 -5.6950374 -5.6061597 -0.6176902 6.603015 -3.832612 3.426806 -3.496288 3.256785 7.045489 6.290763 -3.2741694 -0.30878973 0.27738452 -3.122744 0.48155627 2.0788727 -3.9631772 -2.5116305 -8.669852 -7.4919734 1.8400605 -5.2433767 -4.1092153 4.3946786 1.3010722 -5.531741 0.49176967 2.6913824 7.620737 6.1746407 -2.3389363 -3.2345204 1.1612833 5.559324 -3.156338 1.415445 -8.535196 -3.3415918 -2.015975 -7.9261775 3.644093 -9.2496195 -3.4535894 -3.2683172 -0.30154428 0.9356637 6.2730737 1.8453718 -1.8527867 -0.8325248 10.522832 10.165159 -6.3454795 2.457994 4.666144 -3.269409 -4.1775265 -10.17407 -6.940414 -5.3080707 8.671935 3.2074952 -4.9095926 1.7657201 -0.3900403 5.0635676 0.31765112 -1.4752958 1.3647449 7.9381857 -1.8971207 1.9154508 -5.499712 4.116799 0.16801038 -1.6189259 6.053498	Cyproheptadine is the product resulting from the formal oxidative coupling of position 5 of 5H-dibenzo[a,d]cycloheptene with position 4 of 1-methylpiperidine resulting in the formation of a double bond between the two fragments. It is a sedating antihistamine with antimuscarinic and calcium-channel blocking actions. It is used (particularly as the hydrochloride sesquihydrate) for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an antipruritic drug, an anti-allergic agent and a gastrointestinal drug. It is a member of piperidines and a tertiary amine.
91852042	-3.0156384 5.680421 3.5641904 -0.651453 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084927 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373111 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.6094607 6.555418 -1.2270783 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769293 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.0960956 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.7920923 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169586 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135213 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.024249 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.6317581 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.4117332 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298003 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615678 8.7298975 -7.987284 -4.9175014 -3.1102662 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	Beta-D-GlcpNAc-(1->4)-D-Manp is a disaccharide that is D-mannopyranose in which the hydroxy group at position 4 has been converted into the corresponding 2-acetamido-2-dexoxy-beta-D-glucopyranosyl derivative. It is an amino disaccharide and a member of acetamides. It derives from a D-mannopyranose and a N-acetyl-beta-D-glucosamine.
11509	1.1996303 0.7508615 0.45786223 -1.4054471 -0.047549635 -0.54763263 -0.5747936 1.2078274 -2.3916984 1.5312246 2.5471938 -2.634425 0.8504497 -0.97822523 -0.7964745 -1.5903598 0.75450605 0.105619326 -1.9293717 0.28242365 -1.385437 -2.1828387 0.29439312 -2.2891865 -0.17490119 0.6238104 0.56541735 1.9453526 -1.2410758 -2.9054618 -0.20302111 -2.2382722 -0.9365361 2.120358 1.0109944 1.6789384 -0.19401649 2.8301826 0.086480275 2.534808 -0.74952203 -0.5786047 0.55491436 -1.249901 -2.2793393 0.56564736 -0.12446791 0.28761208 -0.04394315 1.791529 1.631326 0.5913068 1.0509974 1.8820902 0.3521194 -0.528075 0.92994344 -1.2410324 -0.29263306 -0.6043816 -0.016066015 -2.6820302 1.0984565 3.3542347 0.63391703 0.45564955 0.41699392 -0.54873955 1.23133 0.11858635 -0.26504534 0.05670923 -2.0195434 0.57762104 -0.1384165 -0.15739265 -0.9047964 1.1508741 0.53173167 0.24985752 -0.96456486 -0.75985426 -0.1264214 2.1739726 0.82860094 -0.5867705 0.5372054 0.40172145 2.8762064 -1.0850338 0.47870332 2.3156824 0.47312433 0.8064208 -0.083333865 1.0930487 1.0466944 0.15588886 1.198404 -0.083459444 0.4649883 -0.07588643 -1.1835293 -0.5479156 -2.1269526 1.018459 0.09218934 -1.0466754 -0.2997103 2.539159 -1.3692522 -0.12170714 -3.0378084 -0.6186548 -0.14311753 0.5104085 0.36958978 1.9254491 0.8128967 1.623958 2.1626983 0.24707493 -0.6450714 -0.66434586 0.86947227 -2.7271922 2.2932262 2.4109123 0.7515428 2.140437 3.0680838 -0.71295184 -2.7950187 2.425331 1.6644328 0.16718023 0.7123729 0.8429444 4.0528555 1.547207 -1.1394624 0.5597596 -1.3358592 1.0890166 1.9072788 -3.768946 -0.93044573 1.7480776 -0.98059493 1.368848 -0.64516926 0.5267857 -2.6995246 0.48751783 -0.48212034 -0.22988497 1.4792503 1.9415647 3.5079968 -1.3877835 -3.4862564 0.38514492 -1.4313931 -1.9216995 1.3202825 -0.72022605 1.8843374 1.9233145 -2.967831 1.5617841 1.5999272 3.0512662 0.45270798 1.6139603 -0.9324064 0.12716247 3.453858 2.420985 -1.8836367 -2.851493 0.90022665 0.51505053 -1.8037479 1.0607136 2.2664542 0.6585615 -1.6796108 0.9842543 -0.22133435 1.4702336 0.65760696 2.7538772 0.20793739 -0.26396215 0.16398698 -0.48618668 1.5685863 1.4422262 0.3697582 0.34495354 -1.3798451 -0.6240368 0.64518654 1.4412705 -0.2270236 -0.50258195 0.2972781 0.59605193 0.25827265 1.5395308 -1.2089316 -0.36370528 1.6669078 -1.8055326 1.0342346 -0.054083586 -1.6669186 -1.905643 1.0634106 -0.51032305 -0.78150165 2.6176324 -1.9010022 1.5929394 -3.9018252 1.4285704 -0.83317655 0.92203075 -1.5976361 0.12809482 1.3024743 0.31090367 -1.235462 -2.2668474 0.86713517 1.0026442 2.169043 -0.5928354 -1.4580053 -0.72074085 0.1108118 0.7517946 0.9591943 0.41674355 0.37821937 -0.7360524 0.84513855 0.20721897 -1.3869802 0.98188376 1.8613863 0.3879524 -0.7307528 -0.45262903 0.276963 -0.7900238 1.7373766 0.12052703 -0.92337847 -1.6116111 0.990228 -1.4529419 -1.1045939 -1.0574307 1.449651 0.91041076 0.24570394 -1.3246515 1.9099092 -0.79450977 -0.22873397 -1.3386778 1.4792585 0.9805693 0.36259362 0.913453 -0.81284606 -0.25355026 1.1330509 -0.3576733 -1.695098 0.9698896 0.023985632 0.34622756 1.727307 0.9802189 1.1853637 -1.4000082 1.343424 0.58987683 2.6886523 0.8254774 1.932186 -0.96112657 0.63249195 -2.9563885 0.6978512 0.38196015 0.29302144 2.022274	3-hexanone is a dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as a human urinary metabolite, a human xenobiotic metabolite, an insect attractant, a plant metabolite and a bacterial xenobiotic metabolite. It derives from a hydride of a hexane.
91856172	-2.3271275 9.6331835 5.842348 -0.016983446 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.138479 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.5018766 17.737724 0.6898061 -5.2229047 11.170491 -4.5837936 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.9962612 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348856 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058991 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.358305 11.021786 -0.6258317 -16.698606 -0.21127224 12.198044 5.784292 0.05041629 3.8765004 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976499 18.285799 26.465324 6.083322 7.5749354 -4.065649 17.140242 16.221907 -10.916312 0.7550254 5.9930053 4.4381948 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.432088 12.275757 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.7760358 -9.642932 -0.6868724 7.0062685 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962124 14.1577635 13.696691 -2.9476354 -0.7403699 -13.8894005 2.8463154 -12.124667 -0.41905326 1.3232124 -5.3204403 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199406 -1.0915827 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309734 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394156 3.0199468 4.5219154 3.552534 -3.9329987 0.7862262 14.385743 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.5699904 3.8585746 3.9902978 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430035 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.2677956 0.45074916 19.158459 18.623842 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264684 -0.6336343 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Galp is a galactotriose consisting of two beta-D-galactopyranose residues and a D-galactopyranose residue joined in sequence by (1->4) glycosidic bonds. It derives from a beta-D-galactopyranosyl-(1->4)-D-galactopyranose and a beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose.
46878475	1.0792438 12.571239 2.4971142 -0.5243567 1.0680754 -23.32499 2.2491422 7.3237395 13.101149 4.1644654 5.173405 -7.4001403 -7.0081787 9.305067 2.113726 -5.5209026 3.4060533 -3.9392557 -23.2335 12.31854 -12.011527 -15.959753 -13.729643 -6.62858 -10.328203 1.6224946 1.211728 8.582931 -2.0571911 -9.616558 -1.3725382 -2.9073317 4.251914 9.870096 17.337585 3.4707987 0.9724014 9.360405 0.757761 0.56355625 -9.829494 6.4406347 -1.24841 -3.8951447 -8.05007 1.2041377 3.437751 3.3257117 -2.6729507 10.497823 15.782896 -3.8924687 9.479816 5.6014614 15.31994 -3.9409304 -3.5182023 0.82862705 -8.657525 -2.9310167 5.1577106 -5.009964 3.574243 5.330236 -6.7512 3.3797262 5.6105576 4.4122696 4.140613 -6.1499076 3.6032512 6.659004 -14.314099 3.562465 -2.4294422 -4.725567 -19.4379 9.908958 2.3670688 4.976603 -8.208388 -12.859942 -3.3589764 2.4814672 1.4893265 -3.3302689 11.321233 7.186537 8.700137 -4.8046255 -2.8790586 -1.0668441 1.5365579 4.779645 -7.718587 -0.6486511 12.368732 -0.6503663 1.9958661 -3.1869962 8.012597 1.6058625 -15.45153 -2.0068204 5.5824413 -0.44321334 0.6290396 -4.1091847 2.632927 11.026197 -11.383785 -1.2675054 -1.3062073 -0.8866004 17.105228 -4.6854677 -1.2064961 0.52972734 12.628952 8.246354 13.130254 -1.1262789 -18.004057 -4.693982 9.528424 -19.54717 21.509958 12.451173 -5.573445 13.432971 4.533061 4.505694 -16.415968 15.995721 24.545107 4.0522466 10.565888 -1.0545232 18.881386 15.724903 -0.8698294 -3.868051 2.52729 8.314802 25.149033 -9.585306 -3.4531202 20.926226 -12.698576 0.8504845 11.335857 4.1214027 -18.40669 -1.0978012 1.1395314 5.0366693 18.58556 10.959243 16.739813 -7.336182 -15.6607 2.271474 -16.190836 -3.9003408 6.3385634 -10.282223 28.142157 8.261778 -15.926318 -1.5890205 8.772555 10.423775 10.357836 -4.383214 -1.5581405 -3.5449665 17.10089 10.885635 3.9804366 1.3386114 -5.838958 2.253753 -10.626716 -1.6086439 3.1057246 -5.5542073 0.0495653 -5.196239 2.4568229 -3.5035408 11.682749 7.84893 4.801681 3.150553 -5.3711967 6.207825 5.2247005 -1.9978746 -4.3151054 0.034912564 -6.39351 -7.100063 7.203817 15.911738 6.9682393 4.6551614 1.9191277 -1.5326499 5.948138 10.833267 2.535454 -1.7394774 -6.020971 2.0488973 -2.8958006 6.8374057 -2.356671 2.1587033 7.082565 -3.4501574 -3.4261854 -7.4616117 -5.988256 5.7719455 -6.820346 -11.171315 -6.8436174 -1.0365834 1.7823607 -0.7835171 -0.5619094 7.419372 0.89310735 1.125681 -2.6210275 -1.0379738 12.082149 -2.6847148 -8.568251 -5.438654 2.3121898 -4.5387807 -5.3275957 -4.8624477 9.460578 -1.1635863 4.005212 -3.8810902 -2.4224935 -2.6547585 8.118726 5.7005806 -1.1411964 4.3809333 2.91604 11.017637 0.850179 -16.196014 -4.9408293 1.6374837 -3.825115 -4.3784 0.057688028 -0.6197664 1.212647 -4.3264275 3.5980675 4.1492333 8.036436 -2.793763 1.6853861 3.3548975 7.1823945 0.061501026 16.774216 11.639226 1.9998984 -9.902578 2.9659023 6.248853 1.4120216 -7.4944324 -4.3367777 0.052089915 9.733648 -10.6033 -3.885891 -7.179843 9.547843 1.0100737 7.857299 -5.162944 17.39379 -6.296698 3.6824727 -13.645202 -6.641622 -1.5284092 7.504757 6.7252893	UDP-2-acetamido-2-deoxy-D-glucuronate(3-) is trianion of UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid arising from deprotonation of carboxylic acid and phosphate functions. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid.
65576	7.3701715 5.193388 -2.0988417 -1.1071715 -4.941314 -5.359817 -6.4942594 -2.064966 3.7443206 9.51125 6.3752823 -3.827403 -3.550856 12.385754 1.9521073 3.1793077 14.198798 -2.0752213 -12.24247 7.8918033 -7.483731 -10.819055 -10.525654 0.4106142 -12.234778 3.673616 0.0006508231 16.495832 0.83868974 -6.7473536 2.6623604 2.7265587 -1.0378606 7.5881467 16.054136 -3.3728693 -1.8455788 5.9240704 -5.720603 -2.4731743 -7.671069 4.140132 13.033757 -0.46269822 -0.5001315 -4.612672 2.860282 -1.4824154 -2.1116548 7.6168547 5.3998327 -7.966761 7.1974263 -3.7617006 4.0953684 8.693807 -1.8944876 9.699225 -3.5830417 1.3352929 8.41917 -6.5844655 -3.037845 16.031654 -5.197069 -4.685467 1.867724 6.3235707 4.343425 -7.236976 -8.567155 4.5843363 -6.8998747 -0.5148846 7.003706 -6.2289314 -3.3917744 11.320748 4.4894686 5.0836864 -6.0817537 -1.3918568 0.5463425 9.881221 2.156826 -9.486485 7.442116 -6.8695865 14.011992 -6.060366 5.796962 -1.4793187 -4.7423353 2.9718983 -4.5044756 6.6310725 -3.0838606 0.3429984 -3.5375593 -4.6160884 3.1988246 -11.478353 -10.1273775 0.6517808 11.846195 6.5009913 -8.183742 -9.684333 -8.873994 10.693907 -8.707584 3.6338248 8.898068 -0.9682886 11.956858 -9.992109 -0.021919027 -0.073597796 7.831176 8.189973 2.1029785 4.6910114 -6.3057685 -3.2313578 10.710266 -14.585013 13.556329 3.7363048 -6.8601995 10.245991 2.2127376 2.512932 -14.0257635 6.390029 12.335927 2.4721265 8.085291 3.2470582 8.776873 9.665401 -5.9179873 0.059715725 1.8250383 5.582357 0.033814624 -2.2191918 -8.320649 9.824 -7.6718416 1.1445105 -4.5030603 1.0255904 -7.5564094 2.5628753 5.833321 -3.4997544 9.283168 5.0332913 8.065932 -6.085122 -10.24123 0.7936265 -9.535585 -3.0452628 -13.997703 -3.0757756 13.715606 4.7136736 -7.6119876 -3.487169 -0.99373144 4.395056 1.2525456 0.65720034 -4.145091 -3.13876 -1.10108 10.619791 -1.1042545 4.701784 -5.4942007 6.1306677 -8.5366535 1.0030535 6.6802855 -2.193333 -1.3655312 -2.185683 3.595312 1.986891 10.104277 7.426938 4.5451865 -7.2490044 4.7650332 3.8868046 7.3637 -1.0568581 3.6672003 5.4937215 7.0939794 3.3261306 7.1984434 9.053664 7.302412 6.67608 2.8617406 -0.9802964 0.29927856 7.0065064 1.6906093 -2.6631603 -6.8110046 -8.260146 3.1063664 4.79875 3.3611455 -5.2900825 -3.2315655 0.89408845 6.969638 -9.694467 -2.8280418 -0.0943537 0.51673985 -9.474494 -6.8723016 -0.7539453 1.0235198 7.797307 -1.925209 -3.2016456 7.4333043 1.6967132 0.9736478 4.253577 4.7241745 3.1463292 -2.8976202 -9.514911 -5.81916 -4.0748677 -6.2279115 2.9282157 -6.0768285 -1.9364287 -0.42448133 5.665248 -3.209764 -8.059312 4.501378 0.83411306 -2.2658489 5.385773 1.2240577 10.340276 6.6619277 -7.7325654 0.033422567 2.6300094 -10.439245 4.3644886 -6.525772 -1.0203482 -8.297879 -6.4290314 0.9042969 -4.917857 8.29212 0.33033517 -2.9164758 -2.4660687 -5.250459 5.038621 11.029174 -2.0145683 -2.2168298 -3.8022623 -4.745477 -7.372255 -10.429198 -6.5047555 0.7646687 2.7287183 -1.4312112 -11.4155655 -16.882816 -2.9186995 12.646835 4.831903 0.7220999 -5.768006 16.15611 0.019606512 -4.064961 -13.194982 2.2859085 -4.611232 1.6906416 5.89468	Tomatidine is a 3beta-hydroxy steroid resulting from the substitution of the 3beta-hydrogen of tomatidane by a hydroxy group. It is an azaspiro compound, an oxaspiro compound and a 3beta-hydroxy steroid. It derives from a hydride of a tomatidane.
71581042	10.594118 23.464085 8.124486 -11.793682 5.7591696 -26.719404 -7.8142715 17.572811 -1.0980859 18.261179 24.862675 -17.497646 1.7753658 6.7221146 6.2688575 -13.346896 8.353287 4.1722107 -37.378223 12.339164 -21.442453 -19.809052 -17.518587 -23.50944 -19.369583 12.107926 5.769534 24.971395 -11.883335 -19.561033 -1.603335 -7.2007737 -0.06849101 18.03494 26.896078 13.585603 3.2037144 26.628971 -0.6854651 10.403618 -12.407721 -7.923281 -4.702514 -9.220945 -23.306902 3.8386514 7.8564987 0.7214553 -6.3804617 10.2421665 28.208532 2.9386294 19.074993 14.820066 20.345308 -10.187071 2.1476772 -2.189659 -8.277269 -14.353856 5.827716 -18.675304 7.7500024 21.35636 -0.071261644 0.21330541 8.662837 1.110836 9.239505 -4.652902 3.6771293 5.747374 -22.353329 8.881771 -2.9818168 4.513577 -20.877245 12.705752 9.423804 7.4886537 -11.709407 -11.12977 0.18898545 15.003074 4.400112 -2.9901445 11.401569 8.884226 23.075483 -14.606268 -2.426715 2.8575587 12.721331 1.420668 -9.604677 -0.50545573 15.120739 -1.7493664 7.4883256 6.8355155 12.653407 9.819213 -14.497568 -2.5634704 -9.694391 0.87391025 0.6546044 -2.5499876 11.89794 27.264565 -21.64463 -3.0250652 -20.572414 -5.251206 14.533661 2.1953807 -7.5048714 5.3024 18.376188 19.728804 29.79889 -2.731906 -22.260458 -0.8411955 17.799734 -37.04928 34.59089 25.464037 -4.8457055 28.189816 20.65689 -6.6509013 -20.371803 20.646938 30.108088 -1.1177616 10.689969 -0.1657147 34.95749 18.159866 -3.0147357 -5.777971 5.506086 19.992256 32.60551 -33.628975 -7.100877 33.11944 -27.379766 2.1460326 14.08899 0.669829 -28.885555 2.6388214 -7.7156672 6.5463123 18.159925 26.067114 32.94874 -12.903429 -21.984554 7.1080785 -21.225073 -15.191116 16.256762 -11.42443 27.450113 19.49924 -21.563139 4.0325446 7.837691 17.625208 10.716663 -4.3828483 1.1221412 -5.2419724 32.269283 12.1833725 -5.1537213 -11.221782 2.8141465 1.4326656 -10.5981455 -3.156592 17.271397 2.796716 -6.4474287 -3.764335 6.5510893 5.312916 15.587009 21.470247 2.5219731 -4.177073 -6.4623065 7.895877 7.0218782 0.57313 1.402785 -0.004093319 -11.547349 -9.939383 13.038094 17.197628 5.063924 -0.768527 3.4350753 -5.3737683 14.779342 11.892044 -1.3401045 4.1521897 5.725809 -4.4280477 2.0431263 7.624656 -4.655008 1.343967 18.00847 -3.383207 -5.333309 0.7598895 -14.0769205 10.217214 -29.084038 -6.1276536 -9.425303 -1.2783873 -3.2961166 1.8987381 2.115061 14.170426 -7.4400396 -11.1005745 3.7315054 2.0588095 26.34394 -7.1566176 -7.7931175 -8.17408 6.183042 -1.102292 -0.15564531 -8.655778 12.681708 2.1733856 2.3719287 -5.694341 -6.665798 8.439285 20.569294 8.435496 4.732815 0.93184507 0.15466228 4.022691 12.383825 -21.496752 -11.03145 -9.263338 2.6188016 -12.767958 -5.0853076 -6.6976967 9.564052 -2.3646657 9.456172 0.22177356 16.071556 -8.737562 -4.393927 4.5705004 15.134445 2.2113225 20.118807 14.44434 -2.0441537 -12.636581 6.142125 -0.22979978 -3.027354 -2.5447004 -11.707747 0.7229079 18.774183 -2.346245 1.5769225 -11.654812 12.930527 0.58664155 21.299393 2.3286767 17.804228 -6.8924956 7.95358 -18.023134 0.33420262 9.898504 6.76087 9.922936	(9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA. It is a conjugate base of a (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA.
71627162	8.117524 25.016237 5.5402975 -10.74498 6.3866043 -28.30078 -6.304946 16.707373 -1.559021 18.212881 23.34716 -18.987629 2.2638621 8.4063 6.663023 -10.668152 10.617621 4.811265 -41.071922 15.570485 -20.072603 -19.453682 -18.12688 -24.23009 -19.441229 12.515592 5.710834 26.205454 -10.809229 -18.38612 0.053566597 -4.957136 1.3215612 18.971462 28.069767 13.573086 2.511236 28.00432 -0.13693151 8.694813 -11.651538 -6.708474 -6.428575 -8.998897 -26.297876 1.7781186 6.419305 1.9182215 -4.618954 14.23482 26.700134 4.0532002 17.72362 15.950115 20.865406 -10.133704 1.319404 -0.4275846 -7.2125573 -16.035154 4.072664 -19.984795 10.406426 26.114195 -1.9398007 -0.41866088 6.573065 2.006874 9.37349 -2.6491954 3.6339388 5.9041624 -23.64754 11.698092 -1.1581838 4.936194 -20.340843 15.473291 8.751803 8.077791 -11.909861 -9.46093 0.8530625 17.397223 4.3653784 -2.9394767 11.387197 6.4422097 24.817457 -17.433702 -2.3594806 2.1325383 14.7439375 2.2099543 -7.6985745 -1.8921949 14.3612795 -2.4312785 7.988751 7.426135 13.945585 10.368676 -16.400133 -2.6465359 -8.2868185 2.1572807 1.3937625 0.36375576 11.627669 28.617292 -21.268688 -1.6934093 -21.278347 -5.9565487 13.263845 -1.278345 -7.855343 8.01713 17.719095 21.22179 28.224758 -0.4309999 -24.14829 -0.41993102 18.244194 -36.583424 35.95484 25.512936 -7.0390744 28.90969 21.631023 -6.199304 -21.475018 22.271347 33.593723 -2.9566803 11.441436 1.0775334 36.97074 19.346516 -4.5669913 -4.9586167 6.548853 20.676405 34.5169 -35.26893 -10.598925 34.343685 -30.438889 3.451013 16.432644 -1.0418999 -30.851574 6.006436 -11.106317 8.18149 21.04195 27.948263 36.122047 -14.726522 -23.054394 5.474361 -24.34837 -14.383746 16.293545 -9.748117 31.960632 20.686012 -18.766857 2.92565 7.5252347 17.705992 12.423775 -3.5982516 1.0469673 -4.870653 34.859154 12.069356 -9.486182 -9.708373 2.5753047 -0.5284202 -10.700544 -1.8690737 22.12061 4.3972554 -5.667921 -5.3431673 6.255133 4.795318 17.327482 20.603045 3.752454 -6.269292 -3.6097531 11.6344595 7.216723 1.0804757 2.4300842 -0.031791404 -10.557638 -9.583271 14.691549 15.945961 5.655511 -2.726548 3.1135397 -6.711928 13.324916 11.33694 0.99607587 6.1568875 7.1588798 -5.1336384 4.185569 9.679363 -6.9434013 2.6857922 18.120932 -5.049369 -6.813159 0.28520143 -13.599663 11.687768 -30.665071 -5.5607433 -12.381281 0.9815101 -3.4652274 3.0379596 3.4027748 13.630217 -9.535429 -10.140674 0.9472896 2.6102285 26.601719 -5.711957 -10.258479 -8.7757435 4.11524 -1.4596573 -0.049283355 -6.9464445 11.843057 1.4586262 0.53560805 -9.290431 -7.403957 8.616346 21.619642 9.076856 3.554443 2.1182332 0.4172271 3.8377032 12.137537 -23.410645 -12.918847 -8.246555 -0.11569822 -14.610581 -7.401321 -6.172308 8.991001 -2.9092982 13.099068 -1.639559 15.634078 -9.2929325 -5.3373013 3.6804996 13.467075 0.2774432 19.683609 16.797813 -5.732021 -12.93268 6.4733863 -2.0806465 -4.3805842 -1.695299 -10.234176 1.2453554 18.014832 -3.5912025 1.8716636 -9.902896 14.962729 0.47090253 18.788927 -3.0085196 18.499357 -6.2236514 6.4140835 -19.23 1.9165753 8.788928 8.081367 9.946079	(13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z,16Z,19Z)-3-oxodocosatrienoic acid. It is an unsaturated fatty acyl-CoA, a long-chain fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA(4-).
70678557	-38.697056 80.15552 -59.021507 -52.70019 -16.598057 -112.8165 -28.337576 27.544939 -55.90689 27.02193 16.935215 -129.13292 2.1255643 4.32949 -32.946064 -42.40634 -1.343525 13.603709 -124.56102 51.387222 -112.09853 -80.25735 -50.253963 -106.24499 -56.365616 50.7842 41.32223 78.26712 -60.86123 -91.81716 -3.941425 -58.071808 17.851894 104.97939 67.09186 55.146946 -43.889404 15.218254 -29.15128 81.33849 -11.044983 1.5051566 -33.250984 -21.877153 -133.15048 -44.970524 26.576147 55.69829 -2.1223989 88.813736 64.23101 19.186403 30.133398 71.47053 30.543001 -13.325464 45.017113 -3.865682 -30.935175 -37.062008 -17.576254 -28.22606 67.65541 74.20027 -76.64269 25.793816 90.69238 84.87161 -4.7137117 -5.689156 -0.170733 107.901024 -120.42338 -48.9062 -14.35603 -52.05081 -106.23439 63.05016 70.87116 120.81056 -43.1725 -82.24301 -16.713045 118.686615 49.551426 -29.485453 43.107567 30.69311 135.23341 -50.092575 -22.5684 -31.588442 -17.784546 56.91418 -51.806263 71.685295 6.490252 0.96720487 -73.30164 10.802484 10.160773 -33.496635 -112.91973 -49.93774 96.74676 -31.98125 -22.351677 -31.203842 -19.65802 138.24492 -86.76817 -95.63231 -118.822495 -1.831774 80.9239 -45.40301 64.25017 48.842186 43.568222 114.91618 50.056347 -20.498592 -115.421265 -22.210766 114.51909 -147.1419 190.82886 121.404625 7.5961075 92.75604 165.27264 -41.51905 -120.7005 105.40109 148.22665 -7.8578854 8.722559 -15.090109 152.9489 62.94274 -34.565212 -60.998657 10.495242 118.24497 157.93758 -111.09677 -37.59912 90.61889 -115.71261 -9.610464 46.543663 -20.224022 -167.37807 31.460688 -11.8636675 -45.196136 143.28468 47.455635 98.59166 -114.3758 -106.9655 18.845263 -132.2175 -79.55471 49.103123 -91.76142 182.42319 86.48714 -74.456245 -53.62759 -60.80527 87.81212 77.25328 -13.96545 -5.007811 -86.723495 117.52605 155.55861 -127.29219 -93.23424 67.10228 -17.152569 -77.178406 -4.830135 106.364105 -15.587839 -36.684372 63.933846 72.90752 49.68082 142.05025 96.68188 41.795284 -63.886875 -61.346085 24.64923 58.04095 53.736504 13.0252905 -17.995115 -31.856047 -109.41671 57.54466 106.809555 -5.0748444 0.048208565 59.864994 -7.5275083 45.842045 53.218204 60.148098 32.413227 41.072067 -15.849123 84.535385 66.9247 -63.55895 -4.911422 -3.430847 -10.167763 53.252884 -74.39693 -78.9233 5.639052 -166.07976 -27.677134 0.83615917 -11.590873 -85.127716 22.997606 0.69166696 58.113487 -53.071026 -42.4827 30.939173 18.863132 68.68954 0.021255348 12.108172 -3.2650611 41.976574 -33.623577 -31.900318 -2.6679492 17.347849 -72.96513 14.543531 -12.961622 -45.460037 34.805283 148.2398 66.39588 -39.11884 61.978294 -68.802025 40.94868 116.4293 -78.387634 8.882879 -45.06129 -9.504108 -98.954445 -98.58318 23.502474 -38.012268 7.584469 31.556376 53.592514 98.1513 -4.396774 -17.423212 -27.992874 1.5576212 87.93429 113.66232 -60.327156 21.63642 30.261166 -40.459923 -63.34819 -134.05226 -36.08622 -43.233517 67.09591 121.46491 -51.389668 -12.719959 29.380281 107.796974 -22.23979 94.78431 -56.142296 124.10732 -55.750656 -18.832815 -111.670074 46.127388 -15.7665615 31.081171 53.17526	Insulin (human) is an insulin that is produced in the pancreas and involved in regulating the metabolism of carbohydrates (particularly glucose) and fats. Commonly thought of as a protein, it consists of two peptide chains, one containing 21 amino acid residues and the other containing 30; the chains are joined together by 2 disulfide bonds. Recombinant insulin is identical to human insulin, but is synthesised by inserting the human insulin gene into E. coli, which then produces insulin for human use. It is used in the treatment of type I and type II diabetes. It has a role as a hypoglycemic agent.
25243252	2.042056 7.645084 -2.3690171 -2.77686 -1.6413848 -5.8002872 -5.464873 2.0469816 0.7255428 3.1305537 6.445971 -6.9029107 0.16789407 8.73858 0.27882832 -1.6439123 4.646776 1.4696348 -6.5214257 5.1009884 -3.1589153 -4.8079753 -3.9530349 -1.9496111 -3.3045814 -1.232409 -1.1271793 5.419517 -2.9567473 -5.6001067 -0.9496095 -2.805307 2.266583 4.921541 2.1179576 2.8154292 -1.0978 4.0944004 -3.923375 0.47991434 -2.2987692 0.8286024 5.346608 -1.243532 -2.142073 1.4393896 6.012339 -2.9907897 -2.07849 -3.508862 5.335212 -3.0287611 2.8347504 3.2725034 -4.0284724 1.7622554 -1.3333147 -0.89896 -5.300797 -3.143659 3.0502844 -0.5066129 -1.6586812 4.5064483 -1.4994438 -0.3320643 1.6453402 4.800083 -2.5493002 0.7677165 -1.1092637 0.2085038 -0.35478604 -1.3341643 0.009287242 -5.9358096 -2.4190133 6.456636 9.903926 5.086244 1.987541 -5.7194915 -1.6180371 5.1718993 -0.062285654 -2.4789057 1.9702655 0.25721467 9.587414 -3.366885 -1.5783399 -2.4169562 -2.469956 1.146517 -4.190006 6.2241306 1.7594789 -0.6837179 -5.4992857 1.8849322 -0.6478848 -5.067819 -5.744227 0.36679554 2.6505995 0.9699931 0.6939852 -6.0425944 -0.6470252 5.658917 -5.0897813 -0.8739462 -0.808658 -3.6610086 7.3798833 -2.9026573 -1.1501741 -1.0739745 1.0943799 6.506767 3.1647635 -2.0683637 -6.3630223 -1.6079165 8.622887 -6.3936253 7.446027 4.938044 0.9603762 4.55064 -0.025630802 -2.6296675 -8.138408 2.7629178 7.979506 2.6240673 4.1226554 -3.1513662 4.920812 5.604018 -1.0923061 1.0172178 1.0384694 2.0833173 8.602456 -2.4575887 -5.6896367 8.3309 -3.1044693 -0.31329393 4.8684053 -3.3329139 -7.433287 -1.3177093 -0.6031314 -1.6847916 4.2698717 2.49118 1.7013787 -3.7491856 -1.6457148 -0.26294613 -10.753982 -0.9175268 -0.64288664 -4.332785 11.1504545 3.9314919 -5.840655 -5.674227 0.8367387 2.072638 7.6219854 -3.5121813 2.5691338 -3.47395 6.16673 4.728852 -4.806694 3.9330287 1.6846749 0.24868609 -5.908169 -3.0555081 3.4658196 -0.631521 -5.431864 6.618456 -1.3199948 -0.55033535 10.340572 1.6023749 0.5504835 -2.8624558 -4.180863 -0.52800083 4.5214224 -1.151389 -1.765947 0.6870612 2.4426298 -6.4081225 2.7120376 3.0101585 3.1702805 2.3381743 3.8259654 -4.4723034 4.8744736 4.546761 0.58225405 4.846445 0.27367124 3.4855342 3.6286588 0.17740521 -0.80984247 1.217666 -3.5954692 -0.88256943 4.1780357 -9.011396 -3.8006983 -4.7634735 -4.748045 -4.093165 7.302345 -5.2271466 0.85600984 -4.3526525 2.2533896 6.4192724 3.0878499 -0.5728534 -0.5573529 0.77222025 -4.1410007 2.1079156 -0.18958543 -1.5394673 0.9956957 -8.523864 -6.906148 1.7913933 -0.7964795 -2.3927498 5.119414 2.995951 -4.575969 1.0171114 3.019737 7.7174206 3.338975 -2.2079272 -5.4743433 -0.94760114 4.5121264 -3.485189 0.938452 -7.489465 0.039533976 -4.436888 -4.275658 3.7082207 -5.035468 -3.9211335 -0.59466165 2.5525146 2.439651 2.0854688 3.895908 -0.674612 0.75905854 10.825314 10.375827 -2.5272708 4.4993415 3.7152493 -2.912116 -3.2994177 -9.12578 -4.6996484 -6.505072 4.655847 3.9025755 -4.07857 -0.9611437 2.1433752 3.7300029 1.58417 5.201758 -0.6503417 10.446201 -2.3885508 2.867509 -6.868955 0.2585958 0.37122023 4.1515923 3.7642844	Glionitrin A is a pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring. It is an antibiotic isolated from the microbial strains Sphingomonas and Aspergillus fumigatus, and exhibits cytotoxic activity against four human cancer cell lines: HCT-116, A549, AGS, and DU145. It has a role as an antimicrobial agent, an antineoplastic agent and an Aspergillus metabolite. It is an organic disulfide, a pyrazinoindole, a C-nitro compound and an organic heterotetracyclic compound.
90657701	-1.342488 1.2832359 -0.026762065 -1.0979506 1.1401746 -4.192246 0.6564239 0.8889134 -3.5595784 3.5005548 1.4230261 -4.4056096 0.93508357 -0.021981686 1.4736431 -0.5885602 0.32752156 -1.3817722 -5.31594 2.6840649 -4.3966374 -3.1912763 -2.206464 -5.9982185 -1.2044728 4.752629 0.28925532 4.4177113 -1.1883051 -4.81022 -1.7723981 -0.6507363 -0.53464997 5.330608 3.5480254 2.108374 -4.250364 5.2382474 1.0697793 4.734338 -1.2011704 -2.7416291 -0.47401115 0.8513253 -3.5657103 0.9521764 0.542272 0.22104636 -1.1767428 3.0720778 1.9449387 -0.12861976 2.1880887 2.922728 4.289825 -0.49507415 1.4418045 1.2807447 -0.41246504 -1.6229973 -2.6007173 -4.134832 3.025759 5.8891544 -2.1144152 0.7256461 0.7991571 0.40062636 -1.1109384 -0.033766188 1.1661222 1.8357273 -4.239812 0.7474 -1.8476924 -1.5531762 -1.4879628 -0.7490541 0.94770426 0.20105533 -3.1852844 0.41552514 -1.1872619 3.3647382 1.7567809 -1.964279 0.11059743 2.747695 2.3641171 0.5040735 0.24264276 2.136967 0.5031144 1.7001927 -1.1128923 0.026785254 -1.22569 -1.4821063 1.571778 1.3172328 1.3790624 1.2777816 -1.4131796 -0.5045651 -0.91264856 0.026801072 -1.3146446 2.50971 -0.584795 4.5669327 -2.8078873 -0.84567803 -4.2466817 -0.81346464 -1.8344619 -1.8130696 0.6082898 2.5366051 1.7230332 3.949438 2.1575432 2.332955 -1.8142337 -1.2099007 1.0835385 -3.8305268 5.2929306 3.2553854 -1.8330243 1.8056986 5.086906 -0.8923289 -3.7299423 4.1696153 2.3589756 -0.02842237 -0.5225261 0.10392387 6.511005 -0.15452607 -3.1548316 0.009026788 1.0135933 3.5533736 4.801145 -4.1538677 -0.838233 2.83286 -3.2876253 1.0018609 -0.5346693 -1.0576968 -3.682403 2.2910826 -0.8734142 -1.5100062 3.0887587 2.1996474 4.4090586 -1.2653276 -4.9526334 1.4106725 -2.3480272 -2.9000988 1.150561 -1.5786072 4.540662 5.070557 -2.1645267 1.5114225 -0.50281084 2.2028494 0.33949107 1.808846 0.2218851 -2.5424125 6.7981052 3.8329074 -5.4343576 -4.82491 2.6943154 -1.465292 -2.8637393 0.55565 3.7863047 1.5521071 -3.4717185 0.14612767 2.3825765 2.370479 3.961914 4.347937 0.58808684 -1.9364259 -1.0946677 1.0747217 1.1807582 1.340061 1.8714879 -0.9981177 -2.317793 -1.8552108 1.5845712 2.4260957 -1.1115855 -2.4355946 1.7819763 0.90693235 0.9705278 0.9281154 -0.94715524 2.2834694 2.1473207 -1.4161808 4.2234273 1.0374649 -4.2031703 0.531808 3.2195368 -1.1516485 -1.5318488 1.3891857 -1.9399328 3.1189513 -7.4569545 -0.32319212 -1.0947146 1.2687192 -1.6511924 1.8432736 1.4605974 2.1738825 -3.622476 -1.7224513 1.08093 1.6960076 2.2368927 -0.6841611 -0.5500997 0.0055788904 0.1384527 1.9909519 1.2974666 -0.84627724 -0.22653452 -1.9895316 1.7515028 -1.9787949 -3.0915983 0.73471916 3.5597086 -0.13298337 -1.129587 3.6974316 -0.6525498 -0.7990521 3.812918 -3.9139826 -0.8367433 0.4524226 1.9295943 -2.5870335 -1.7179632 -2.6889894 1.3313509 1.6870662 5.154853 -1.0196607 5.1072016 -0.55744386 -1.4871416 -0.79964995 3.0511632 3.0441997 4.1599984 0.6095675 -1.4585092 -1.7232736 0.14037587 -3.7173676 -3.1294992 -1.6876609 -0.6909092 0.5694996 3.6141706 0.65088093 1.3618536 -0.14561012 2.695137 1.6700493 5.263359 -0.49888235 1.8539121 -2.1903987 -0.79488105 -3.2758234 1.0165648 1.604306 4.927399 0.07113984	N,N-dihydroxy-L-polyhomomethionine is a class of N,N-dihydroxy-alpha-amino-acids consisting of homologues of N,N-dihydroxymethionine where there is a minimum of four methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-alpha-amino acid and a methyl sulfide. It is a conjugate acid of a N,N-dihydroxy-L-polyhomomethioninate.
443827	0.06394982 7.312802 -3.6627915 -3.9078515 -3.892125 -7.601326 -4.286778 -0.09160478 0.40175396 0.66354275 8.833229 -8.016073 1.2015953 11.626309 3.2803147 -0.79679006 9.245982 3.6594572 -13.134282 5.2598133 -0.9778584 -7.52799 0.93528855 -4.9280305 0.82930374 -2.6860068 -1.0192742 10.817967 -2.4154334 -4.555588 -0.67191803 -1.4495316 2.4301863 6.680574 2.9114614 4.6318755 -2.225097 4.773944 0.89307314 -1.6472632 -1.3607341 1.5629616 0.94993246 -10.31651 1.3624831 -3.7396338 6.421624 -4.451609 1.2592378 5.0528865 8.6334095 -1.1099213 2.9520748 7.021768 -2.3645027 4.8919334 -5.9761457 -4.8070107 -4.0549626 -2.204904 -3.1324399 -1.2989391 -5.2897 6.3682656 -3.3915322 -1.2664245 2.902233 7.2247663 -3.3037126 7.717455 2.6971054 0.0038814843 -3.053457 -0.64024824 -0.42122692 -6.0593333 -8.378616 13.024042 10.836894 12.764263 -1.398993 -5.81917 -1.0195769 4.43959 0.49406275 -3.4638965 -0.7385924 -5.904494 11.885098 -5.413758 -0.40549135 -3.157983 -3.0862691 1.7743733 -1.3561124 5.408678 2.8187368 1.4962717 -4.016361 0.16639927 1.0158743 -10.456902 -11.306583 -2.824821 7.605937 0.9287376 -1.1405883 -6.0083923 -1.2127416 2.0852828 -5.205543 -4.179613 -2.7371778 -1.1649781 9.413777 -3.043149 1.0628706 -2.7422774 3.8298564 6.8548107 5.529173 -0.031718817 -8.335364 -2.021479 11.148168 -9.144207 8.9828205 4.1855865 -2.2820349 4.6322355 5.149322 0.4135072 -11.934155 1.3484286 14.668645 8.006347 0.7194871 -1.2315285 6.314006 12.568273 -5.2554626 -2.2451317 -5.6491733 3.651308 9.43066 -6.811932 -6.5565248 1.870371 -7.1641293 1.8207659 8.987583 -2.6266935 -19.094742 4.4119763 -2.5635862 1.7305179 8.198401 2.3062713 -1.6957164 -9.147448 -4.490091 2.4071062 -4.5411086 -2.658897 5.5444107 -5.4706006 14.900834 6.2030106 -6.1138663 -6.0023484 -1.1906352 3.3270736 6.004351 -3.0090349 -0.5307603 -2.502173 5.8413634 2.0442634 -3.2622771 5.0319333 3.1270654 -1.8935446 -10.26101 -3.6251216 2.983718 -3.7423935 -10.127492 7.8892603 0.36424118 0.44179773 3.0870175 3.1225839 2.5229588 -1.9387903 -7.446177 -2.516282 8.091796 -3.1807837 -0.5901445 1.2722268 1.5155962 -10.067082 2.610001 5.990402 2.0019665 2.2243934 0.6674071 -2.1677666 6.4234734 2.9537556 -0.20593047 9.409596 0.9979389 -1.8387018 5.368098 0.37850013 -1.3266585 3.4973896 0.6503314 -0.6899081 2.5939581 -7.6988325 -3.1040263 0.90890104 -7.8399534 -3.3538902 6.065818 -3.8528874 2.372253 -6.143896 7.3917913 8.998007 3.0441372 -3.9302354 -3.1069152 1.5241178 -1.7748733 -1.3467524 0.15450002 -5.5007443 -1.2315884 -8.418945 -8.643613 0.6640218 -0.35485303 -6.9217696 4.334799 0.25701505 -2.6736164 -1.7525226 4.245451 5.6255965 2.2690234 -0.7236859 -1.0325671 -0.47795886 4.8807244 -6.5510817 3.5338295 -5.4220266 -1.1639754 -8.972938 -7.7091885 2.649917 -4.783173 -0.073841356 3.20083 1.3340973 2.3339145 1.636869 4.8675065 -2.8942497 1.6172687 14.359488 9.953061 -0.79114175 4.2692943 4.6743627 1.5780895 -3.73467 -15.340011 -9.031242 -7.839107 7.8973217 7.3397884 -6.62872 2.586575 -0.98453677 9.985192 1.4256281 1.0839459 0.15759665 12.403388 -1.2970991 2.2801275 -8.667681 5.790214 -2.7062638 3.7891524 10.045131	Aklaviketone is a carboxylic ester that is the methyl ester of (1R,2R)-2-ethyl-2,5,7-trihydroxy-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It has a role as a bacterial metabolite. It is a polyphenol, a tertiary alcohol, a tetracenomycin, a carbopolycyclic compound, a member of tetracenequinones, a methyl ester and a member of p-quinones. It is a conjugate acid of an aklaviketone(1-).
5282217	13.451647 9.741431 3.103269 -10.530612 -13.237274 -10.606887 -11.151087 -1.1700513 -6.23771 17.300034 28.322926 -9.671587 8.617086 11.954936 10.423509 -9.1870985 23.283081 -2.0340667 -23.19212 6.296408 2.7458484 -19.145983 -9.540447 -6.305392 -15.30928 1.7808416 12.343272 27.213896 -3.8478754 -19.155571 -1.334794 0.6112709 -6.609076 9.76492 27.082047 6.8212895 2.3071363 4.6702952 1.4017394 0.43697792 0.7538382 3.8851516 12.1396265 -8.292807 -1.3824253 8.829308 -2.8281033 -2.2712972 -3.7843874 -2.0713637 15.198259 -3.1334345 4.3192663 5.310291 0.41181135 9.462429 -7.8440046 11.272444 0.43448493 -6.5053277 15.432346 -4.3053546 -6.2423077 21.461702 -7.891568 -0.5281867 7.91313 6.2823467 4.757412 -14.578368 6.1276803 -0.4917993 -22.438557 -1.393738 -1.0389991 -2.863369 -12.192881 14.242552 9.777389 10.617649 -7.111688 0.42551807 -3.155677 22.167532 1.9978869 -5.955205 -7.248962 -12.794665 14.022436 -4.6706853 6.1530256 -0.17799698 4.4364824 4.2420053 -3.3180423 6.9669585 2.0848684 1.5216455 -10.371656 -2.7798164 10.6286955 -13.88693 -9.913654 -1.005959 3.6547806 11.726753 -7.461714 -6.939902 1.3297223 10.487852 -8.819249 9.097864 -10.334105 -14.428704 7.6335692 -9.862516 -8.883946 9.08356 9.634008 19.692726 10.71261 -0.69014466 13.876396 3.0562642 15.267852 -23.230188 13.559183 9.216888 -6.5412574 13.990818 -0.037429567 -2.015739 -19.55395 8.448237 15.114444 -2.3283188 0.52934307 -2.3281543 23.948612 18.028566 -3.2931342 -0.037856214 2.8144927 7.0806146 8.8113 -27.722843 -17.700813 11.119585 -7.0489097 -8.524411 -12.691447 -1.1687479 -14.877504 8.982731 13.040965 -8.709263 -3.5904717 12.958723 17.61115 -9.864413 -12.262395 10.252662 0.4845668 -5.1598096 -1.0662014 5.1321507 11.988525 17.539314 -15.605437 -5.223476 0.3516879 21.758318 -1.8662062 6.4262075 -9.377358 0.13546689 10.130557 11.208155 -2.6780355 0.17819689 -3.048579 -0.36369175 -18.414658 -1.4644243 1.3730073 1.4861076 -19.989729 3.9466305 -2.628362 -0.13830194 11.645554 12.355053 7.9212112 -9.328305 16.973461 9.861757 21.13811 -7.2908063 10.977971 8.03332 11.243898 8.971124 1.6711888 7.802619 -1.1906741 -2.369724 9.962361 -9.078855 11.681764 -2.1061332 -0.5227778 6.634843 3.440046 -9.9752 11.754277 -3.918067 4.9393787 -6.886704 3.4551094 4.382683 5.6269374 5.5303926 -9.179389 1.2064621 -8.945324 4.1651435 -4.0344806 3.8780138 4.0401497 13.486975 1.0698471 8.217222 3.1574452 -7.5743337 1.2626375 -5.292713 -3.2924595 -9.869895 -12.788889 -23.94463 -6.3548965 4.0567737 -4.584844 -3.3754396 -7.958227 6.9165583 -6.1638756 5.837756 -9.620233 3.6850588 4.3275967 2.6229515 -1.4542994 2.8187532 2.3694859 0.049743205 9.529156 0.56179345 -3.055149 -6.140881 -6.9254003 -6.414501 -11.954497 -2.2778063 -7.2099724 4.175885 15.023672 4.2690105 10.995808 -6.8181386 -1.8819745 -6.932659 -1.3627309 12.964552 -2.6719651 7.237595 -1.6859283 14.577118 1.7533065 -4.406623 -20.925262 13.476207 -5.5237827 2.4992182 1.1605669 1.5428203 -10.340229 3.0260189 14.111683 14.06484 11.251489 0.8108078 11.351474 6.206556 -7.798662 -11.859495 0.8874309 3.77637 7.65593 7.5266285	9'-cis-neoxanthin is a neoxanthin in which all of the double bonds have trans geometry except for that at the 9' position, which is cis. It is a 9-cis-epoxycarotenoid and a neoxanthin.
11331683	5.198764 8.162318 2.3739183 -3.3683913 -7.5532575 -16.828812 -2.106498 -0.7966464 13.605457 14.230149 8.619265 -10.338987 -9.66476 19.95374 7.724877 0.011683285 22.830357 -9.54008 -31.45992 10.120296 -7.4437 -24.80224 -14.937216 -5.4936213 -19.558475 3.7025309 1.7142458 25.523106 1.8108234 -10.777781 4.404362 3.3780615 2.8723705 14.4181795 27.885199 -0.48008332 -2.6761146 12.341641 -5.2196164 -2.3262453 -15.609387 6.465406 12.828294 -5.243882 -6.502083 -1.0933653 2.5726755 3.8901188 -2.4630501 22.34628 12.0406685 -10.76076 14.381884 1.0907848 15.761729 11.906741 -4.457403 15.38562 -4.318942 -4.724701 13.408229 -15.224331 -1.1037267 22.394266 -8.983937 -5.9300046 7.193564 6.124347 4.821306 -12.922361 -6.6327777 5.7915916 -18.744839 5.323645 7.001415 -7.9146547 -13.920172 20.882236 4.388878 2.5872207 -11.604508 -6.4457617 -4.414595 10.646417 5.927139 -7.66329 12.170484 -4.660042 17.257624 -6.545701 4.215939 -4.129743 -1.1515093 3.6824152 -2.552177 2.2909281 8.673308 6.8364015 -2.6088305 -7.6366816 10.49456 -9.942373 -16.064575 0.92664886 14.071062 11.928507 -8.7263775 -6.5567584 -1.109414 14.939374 -15.614182 9.743944 5.319425 -5.2047625 18.205 -15.386478 -5.2895756 3.5240262 16.466679 16.213884 11.695283 7.0245194 -9.68333 -5.2793503 12.825008 -31.338148 22.07311 11.172825 -16.412365 17.799479 0.3160359 2.8917613 -21.68864 14.646685 26.848438 8.509838 8.506605 2.6520019 24.12818 19.972248 -15.465694 -0.11058879 4.187242 9.056542 19.101501 -17.444914 -15.367616 18.726189 -19.011276 1.9371996 0.26950467 -0.25807473 -17.028202 8.951594 6.562598 4.3139634 18.869665 15.004019 26.952276 -10.0518675 -22.003164 3.8906777 -12.668052 -7.1323485 -11.653231 0.18970664 32.441734 12.197728 -15.961733 -5.35924 11.006184 19.066048 5.321463 -0.38812578 -6.1459503 -4.3753753 10.857325 18.588963 -6.510703 2.5465796 -12.342886 5.106804 -17.346474 0.6249112 8.541514 -1.7453247 -1.9515505 -6.8934345 3.9828405 -0.28963783 12.945601 11.2346 7.574657 -3.6747358 9.102492 10.238122 9.428755 -1.425302 4.200251 7.3587193 4.6580315 4.6169662 10.713377 19.154686 7.8785515 3.112569 3.6153123 -2.9133477 2.412174 11.006281 2.3106694 -1.6398332 -14.999174 -12.630389 -0.700709 9.994914 1.1770927 -1.731852 6.7768946 -2.5036561 5.2423344 -6.1642513 -7.0506825 7.3866076 -4.294336 -16.393452 -12.891772 5.1312194 6.6660156 9.081272 1.4339231 2.6820865 6.0166903 -1.5355355 -0.9183646 4.749393 14.466364 -1.1043868 -14.8313875 -17.53961 -9.043216 0.15580878 -6.3624887 1.3263674 0.918211 2.5132427 -0.77598006 1.2175908 -6.9887605 -6.5389137 3.7575579 5.1593857 -6.719099 7.4674177 5.4195976 16.414717 5.948625 -17.7093 -4.2932096 4.3717303 -15.936417 -1.8833214 -5.248013 -1.0315443 -2.6103876 -7.2046733 9.528468 2.2654064 12.989075 -3.947492 -0.6142496 -2.746841 -2.1834397 9.957512 20.793932 11.832406 -5.0274506 -3.0982697 2.5851078 -1.177032 -12.73224 -4.608487 -1.6937175 -1.3311456 5.733857 -14.049231 -19.478525 -5.961873 21.564318 10.2301235 8.663786 -6.764782 31.102621 2.5005608 -2.4316926 -26.724056 0.75937325 -3.1948187 8.984297 9.425772	Ginsenoside Mx is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding beta-D-xylopyranosyl-beta-D-glucopyranoside. It has a role as an antineoplastic agent and a plant metabolite. It is a ginsenoside, a tetracyclic triterpenoid, a beta-D-glucoside, a disaccharide derivative and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane.
20848910	0.061672032 3.9185126 -1.2761104 -3.1716657 0.5596908 -6.854892 -3.5636156 3.4402158 -2.64967 1.8501749 2.7564538 -5.578092 0.017422117 0.17850128 -0.4029603 -2.6802084 -0.37768686 0.16028842 -6.9258943 2.593058 -4.5507565 -4.0296345 -1.3336748 -4.885259 0.4361467 0.7150259 0.0013738871 3.1104393 -1.5920111 -5.195375 -1.2354709 -3.4393942 1.6296904 2.5111449 1.2039415 3.0121095 0.1729134 3.0275385 0.6832355 4.2325335 -3.295649 0.93805003 0.7961794 -1.3333894 -4.514814 0.35723478 2.141091 -0.56215787 -2.522782 2.215868 5.125402 0.9051494 1.2954881 2.138836 -0.63254154 -1.1658374 -0.10051223 -3.645241 -2.8207235 -1.1914707 -0.13079375 -1.2422131 1.6793605 1.3680449 -2.9833963 2.8557496 1.3513408 2.318064 -1.3844962 2.6302469 1.2653066 2.8985677 -3.8669455 -0.36832178 -2.8205037 -0.49315086 -2.8133366 1.7843887 2.511042 5.746188 -1.2786152 -3.8236566 -0.5282996 1.7820408 0.4097586 -2.4703858 0.24417001 1.2237478 2.6413834 0.35017443 -1.5044034 -2.1508398 -1.1638389 2.1426985 -1.3798261 1.4799521 1.0220739 -1.5534232 -4.7791524 -0.555226 0.20675041 -0.69464386 -2.8992083 -2.2331834 0.35670578 -1.3410658 0.9154697 -2.6049721 0.76692337 0.21062961 -1.6938853 -3.0007136 -4.2357764 -0.09890875 4.694724 -1.1662115 4.2730346 1.2394974 1.9186487 3.6660979 1.6603487 -2.2995703 -4.736969 -1.1225117 2.8020794 -3.0682743 4.8035965 5.210255 0.36282617 -0.3358779 5.871052 0.38671222 -4.167289 2.9236987 3.8902407 0.92949957 -2.0471785 -2.373053 3.6403387 1.5318856 -0.022578694 -0.9893187 -0.33240938 3.1774876 7.480047 -4.321965 -0.67585844 2.970628 -2.9328039 1.0393374 5.1040416 -1.981189 -6.726507 -0.2562443 -1.0118061 1.1916353 4.554483 0.7999025 1.315766 -3.658971 -2.5926085 -0.4650305 -1.6859452 -3.2635496 2.8568919 -4.922664 7.444246 2.9758162 -2.551515 -1.3050607 -1.1447076 0.18495806 4.3816504 0.1728904 2.4081511 -1.5124859 5.1215463 1.2864397 -3.0740955 -4.269977 6.125592 -1.457622 -4.1058893 -1.9898999 3.5164182 1.0539358 -4.8964496 1.1683056 1.3883681 1.9546695 6.016081 1.7974283 0.370129 -2.0425115 -5.2674923 -0.023963705 1.5684413 1.0498025 -0.31211278 -2.2101367 -3.6250708 -5.419959 1.0682917 2.0580046 0.8899016 -0.0010654926 2.8999379 -1.0479187 5.2829566 2.8123164 -0.841382 3.577 0.7100842 2.143216 2.971709 0.9051786 -3.1345978 0.9690242 0.70035803 -1.6549757 0.7167246 -2.4210513 -4.52549 0.24719904 -7.6687803 0.4361391 1.2415847 -1.5998092 -1.8643129 -0.2439633 1.5597885 7.1173673 -1.9752666 -1.716645 0.41972172 1.084895 1.7181654 -1.3708004 1.4355023 -0.8018 1.426515 -1.7742723 -1.690567 0.64435023 -0.04526712 -3.4537883 1.096657 0.6077106 -2.6688576 1.6950512 3.3991559 3.9024994 0.48996893 0.50633156 -3.191884 1.5149713 3.5659454 -4.8163233 1.9124626 -3.2511823 0.32241702 -3.5936155 -1.216417 0.9720466 -0.6272753 -0.020933986 0.41506147 2.238054 2.328092 1.4432874 0.050504636 0.45192075 3.3810582 5.3811975 5.9093156 -2.6767547 2.41728 0.80377144 -1.6316347 -1.338553 -3.8436644 -4.002565 -2.1807716 2.4179716 3.099786 -2.0360475 3.6432416 -0.09289017 1.6812296 -2.735667 5.624315 0.41766793 3.0657256 -2.717928 0.29149395 -4.378592 1.1263362 1.0059017 0.9732146 2.863385	Kynureninate is an alpha-amino-acid anion obtained by the deprotonation of the carboxy group of kynurenine. It is a conjugate base of a kynurenine.
94162	2.7308652 3.2580473 -2.6890252 -2.8923194 -4.338491 -3.0047166 -4.1170406 -0.21985415 -0.32213956 3.3878407 8.24125 -8.134888 -0.16224086 10.832607 3.7054865 0.21488105 8.089119 -0.21270238 -7.6628256 3.1539457 -3.4614139 -7.2505555 -3.1397653 -1.7988397 -3.182332 0.98365146 -0.9927236 11.063312 -2.0316067 -4.8808937 1.7241496 0.2517985 -0.18453854 5.3577414 6.3345494 2.5382094 -0.91339254 1.2189845 -3.0593243 -1.2881299 -2.749131 2.0131028 6.9003153 -6.9246793 -0.2587866 -2.0053458 4.807903 -2.4788523 0.35566622 4.380121 5.442758 -3.6009774 2.5290565 2.617454 -1.2480441 5.8042855 -1.630296 2.14337 -1.7751553 -0.78333217 1.505651 -3.9428456 -2.8200674 7.996882 -2.9751525 -2.253983 2.367815 5.1070843 -1.4240917 -0.077146225 -1.472157 1.7973742 -4.4438686 -2.5267835 1.9126292 -3.8218992 -2.2662766 9.363494 6.8352237 7.4337554 -0.4008918 -1.1861733 -1.2944618 5.3634167 1.9229482 -3.3627188 0.046339195 -5.380572 10.680515 -4.203448 0.71679044 -3.8138204 -3.791141 1.2111183 0.89389205 6.4683003 -0.61850286 3.8877006 -5.5355926 -0.5014279 -0.48773342 -10.4948845 -5.080278 0.5172588 4.0416474 3.06894 -4.891889 -6.668302 -2.207819 3.8095558 -5.464481 -0.005549997 -0.6424902 -1.6054194 6.1328425 -4.195851 1.0030979 -1.3803828 3.1737542 7.8820615 2.74943 1.9218944 -3.0967758 -0.9117034 8.350095 -8.298267 7.9533463 3.429932 -1.8478231 4.072196 2.7742736 0.26716474 -9.372715 -0.035385884 8.235589 4.720886 -0.052566536 1.4169776 5.863133 7.886953 -5.7142906 -1.1254933 -1.4991119 3.4558744 2.3843632 -7.01619 -6.2431664 1.7836163 -3.416499 0.3286087 -0.671732 -3.0766242 -10.693305 3.009748 2.104097 -2.6395466 2.9628835 2.034089 1.447872 -5.9337544 -0.64920413 2.0104399 -4.3467164 -3.6631155 -3.7234771 -0.41929662 7.2279277 3.0277746 -3.1778278 -4.7482862 -0.8687377 4.5917974 1.4983684 -0.14541733 -1.7987385 -3.1425846 -0.8419609 4.3797126 -3.8522732 2.0476303 0.53996927 0.98483586 -7.369608 -1.1878393 4.2005315 -1.0650021 -5.998958 4.544056 -0.75365776 2.5345166 5.3032618 3.0046103 2.8801007 -4.309114 -0.48037124 -1.818358 5.2257423 -2.6121721 0.26174343 0.9270708 4.21186 -2.1797204 3.8360803 5.3779354 0.701887 3.7899244 2.584373 -2.0738587 3.441574 2.7243996 -0.1846959 2.7430282 -2.8077264 -2.1371036 3.4714432 0.42735654 0.9355999 0.28913873 -0.05142971 1.2948744 4.457193 -6.7692337 -4.564721 -2.2666051 -3.0652122 -4.5015 2.2017472 -1.0860933 1.206908 0.86445045 1.7580439 5.4959474 3.2446978 -4.320027 1.089337 1.1828421 0.6441672 -0.052665755 0.21508354 -6.7752657 -3.2541354 -2.4467006 -5.015507 1.8929392 -3.4030943 -1.488806 1.4480286 4.095312 -2.930155 -2.352143 2.43124 3.8513842 1.0363331 -0.7533305 -1.7602662 2.850091 3.8092537 -3.1053782 2.867924 -2.3701854 -4.345864 -0.19692591 -6.521581 2.9982975 -6.1199937 -0.7766259 2.3419032 -0.29492998 3.7309713 0.71455234 3.2675815 -3.621811 -2.1263938 11.104502 7.139545 -2.900404 1.780653 4.629533 -1.2464792 -4.676818 -10.887547 -4.7129846 -3.3221157 4.333342 3.1556902 -4.224811 -5.0424156 0.38962975 8.488304 2.7441719 2.9237514 0.96181303 9.294581 -0.18845405 -3.0445597 -9.026083 1.0493655 -2.3868635 0.6512947 4.970549	Sugiol is an abietane diterpenoid that is ferruginol in which the methylene group para to the phenolic hydroxy group has been substituted by an oxo group. It has a role as a plant metabolite, an antiviral agent, an antineoplastic agent, an antioxidant and a radical scavenger. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid, a member of phenols and a cyclic terpene ketone. It derives from a ferruginol.
11437493	3.0859714 4.6247096 0.70203215 -5.2172995 -3.4611273 -6.0600605 -4.1311073 1.8176903 -3.7423244 3.9412615 5.8152795 -6.5660663 0.89751065 0.9679903 -1.6233524 -2.410417 3.6950111 1.8145556 -5.591477 3.2892025 -3.9180012 -1.4173137 -5.0215287 -7.1601915 -4.035787 1.4619322 2.9080327 8.885229 -3.8965292 -3.5968525 0.56089336 -2.5209064 -1.224118 4.7781606 7.1834173 2.0978324 -0.70015424 4.2204127 -0.59955925 4.0790663 -2.1655486 -2.7471304 1.6779742 0.4102345 -5.177127 0.5807535 0.4342306 0.27195808 -1.2351375 2.7778096 5.437332 0.9711055 2.0330143 1.9865863 1.1899549 -0.9770828 0.14441329 0.8223645 -1.2419727 -2.3031445 0.73240566 -5.2218056 -0.23187245 7.3366117 -0.91916394 1.0705941 1.8569471 1.8521512 2.9761124 -1.4538347 0.79689974 3.864884 -3.9464276 -0.21930434 -0.6908851 -2.4884691 -3.943174 5.4156175 2.3660483 4.047308 -5.1303735 -2.408589 -1.3085735 7.164789 3.2983108 -4.720055 0.8595891 0.44626045 10.112639 -4.2916293 0.3219662 1.0490526 1.7739325 2.4168773 -2.9969885 2.5760121 -0.98377424 -0.10652999 -1.8959515 1.8708602 2.846982 -1.9524643 -6.046785 -1.6477137 -1.2008754 1.4995148 -3.0679765 -1.3671279 -0.5995779 6.052187 -2.2630434 -0.5948042 -3.9053564 -0.14055315 3.151295 -2.9691942 -2.3980153 3.30049 3.9090385 6.3544574 3.4767914 1.133959 -1.8052908 0.7985136 3.1999311 -9.709273 8.902854 6.9767666 -0.38396588 4.3307347 6.619102 -1.4486932 -7.0471587 5.3567657 6.123403 -1.6657796 2.5971599 2.2071948 8.862945 2.917268 -2.7483175 0.1832369 1.8803035 4.7046123 6.454595 -8.980812 -3.916553 7.6309333 -4.1340933 0.8507671 -1.0279762 -0.27116284 -5.18853 1.4890641 0.19157568 -0.41007042 3.2369156 5.578491 8.392171 -2.4597125 -8.5331545 1.792246 -4.3665404 -5.0240684 0.31414598 -3.7477744 7.703469 5.3845615 -3.7846477 1.5029625 -2.2856016 4.182177 1.9115784 1.0263562 -2.32112 -0.96648026 5.2968717 6.732251 -5.8447022 -5.7322392 2.4885554 1.4547669 -4.538303 1.1879411 4.599302 0.5609156 -1.6449666 0.1387299 1.6751363 5.5592613 4.510981 7.139 2.6112309 -2.862385 -1.4075898 2.2028337 3.5282226 1.5853007 2.570722 2.5088093 0.15432847 -0.04550197 2.3584137 3.8500528 1.3941163 -0.71087337 2.6620948 0.18431121 1.5224047 3.6511924 0.72267026 -1.4089406 0.9286695 -3.3824244 2.5896852 0.15014878 -1.7858126 -4.5472436 2.3598638 -0.4122116 1.4887619 2.7232513 -3.4356515 1.1296782 -8.1053915 0.4239436 -3.8045008 0.42239815 -4.625326 4.9300857 -0.25089484 0.20251955 -2.0554042 -1.7679454 3.2364433 1.0696999 3.6405628 -0.8740375 -2.5777779 -2.357545 -1.811584 -1.5417541 -1.321445 -1.0119433 -1.3141738 -0.26574993 -0.4070169 0.88790184 -4.7545843 3.3610015 6.9042387 2.1168132 0.2394166 1.0025429 0.1598132 0.32672364 4.6897597 -4.539699 -1.875014 -2.3692563 -0.7979479 -3.8981037 -2.6488185 -1.4461012 -0.43143967 0.013568361 2.1352742 -0.56215644 5.887914 -1.494581 -2.2086756 -2.0223606 0.099664085 2.7434983 3.900843 2.5217218 -1.5962809 -2.03974 -1.4395463 -3.4455843 -6.5313673 1.9579332 -2.9412413 0.054878246 4.1711006 -0.23274891 -1.6979924 -1.002389 4.744738 2.8273733 5.44118 0.35464326 5.230201 -1.908288 0.34527874 -5.358884 0.9675361 -0.6140343 1.7590889 3.6561334	Scalusamide A is a pyrrolidine alkaloid that is a monocarboxylic acid amide obtained by the formal condensation of (8E)-2-methyl-3-oxodec-8-enoic acid with (2R)-pyrrolidin-2-ylmethanol. Isolated from the the cultured broth of the fungus Penicillium citrinum, it exhibits anti-fungal and antibacterial activity. It has a role as an antibacterial agent, an antifungal agent and a Penicillium metabolite. It is a pyrrolidine alkaloid, a primary alcohol and a monocarboxylic acid amide.
13622	-2.0971167 1.3130345 -0.67067206 -1.0446799 0.47059157 -3.6714056 -2.5105891 -0.18837363 -1.012562 0.7995671 4.0297227 -3.15151 1.0237163 5.23571 3.632709 0.30029407 2.2004259 0.44552204 -5.840601 2.928383 -0.8453126 -1.9034293 1.5348998 -2.6368108 0.55750656 -1.0624034 -0.5188706 4.5406733 -0.6899092 -0.7386508 0.4147967 -0.8371069 1.8471894 1.8443362 0.25855872 1.9832851 0.51038 0.81193584 0.436447 -0.97150624 -0.66172147 1.3600907 -0.20261729 -3.185115 0.7599429 -2.5099676 3.7091694 -2.5694711 1.1545901 2.9746537 3.0142915 -0.18420583 1.5741663 1.4575442 -1.2785193 1.1770816 -2.919935 -1.8410988 -2.2392597 -0.9665136 -1.7009181 -1.212547 -1.0393224 1.5952764 -0.042413466 -1.3003745 0.21057522 0.24950278 -0.8425866 2.5574098 1.0872489 -0.35958517 -0.115738794 1.3227899 -1.0218881 -1.9714271 -3.1977265 4.4066186 3.1292443 3.3435924 0.21862178 -2.3723874 -0.57782227 -0.46853775 -0.04507689 -1.1999875 -0.7741121 -2.4034555 4.8726406 -0.90093184 -0.838515 -3.0888312 0.5368536 0.5385695 1.7422767 1.5155995 0.4710882 0.42385292 -2.2111983 -0.5528587 0.13836062 -3.4216385 -3.5468566 -1.7273821 2.09073 1.3776636 -0.55900633 -2.8998158 1.2478575 -0.93742 -1.9388499 -1.7051097 -2.0254352 -0.49049687 3.4594483 -1.7022667 1.1642295 -0.495887 0.14283423 2.1105695 1.4746616 0.46679685 -2.333813 -0.62315714 3.7910938 -3.4900599 1.9758672 2.0363953 -2.1872787 0.8949136 1.1325712 0.656508 -4.0692296 0.14524126 3.745261 2.7012448 -1.0328225 -1.8005984 1.5819021 2.8211474 -1.8981154 -0.64892113 -1.1156486 1.8082192 4.811978 -3.5793283 -0.8395707 0.11535089 -2.7309837 1.17395 4.225905 -1.8348262 -6.948283 2.0205493 -1.5045056 2.2588203 2.7060566 0.05933769 0.21557038 -3.5910249 -2.0681837 0.14491731 -0.8058255 -1.0957031 3.8940818 -1.735157 5.894534 2.9498527 -1.4324938 -2.4786022 0.40850306 0.6550174 2.785565 -0.7046518 1.6086984 -0.92278826 2.0188324 0.82740456 -3.182151 0.6351816 2.7310958 -0.98388577 -3.8283706 -1.3393977 2.2853315 -1.3951777 -3.042196 1.1968573 -0.55252194 1.2585334 1.6347721 -0.78783256 0.8342649 -0.7547474 -3.126618 0.3013 2.1092029 -1.8202859 -0.030362576 -0.52937305 1.2934179 -3.7222195 1.9350944 1.9191079 0.30623087 -0.7792612 -0.42241168 -0.25922197 2.75841 1.5783619 -1.0028257 2.6650975 -0.35268676 -0.6672911 1.734288 -0.027115144 -1.1227905 2.265023 0.31736654 -1.847431 1.934051 -3.5622475 -2.0061467 0.095802754 -3.206162 -0.87014 3.0890841 -0.48033708 0.12642358 -1.8659533 2.0479643 3.9548283 0.09225154 -0.5896769 -1.6020012 0.45705613 -1.9185988 0.13179421 -0.34646776 -1.6988056 -0.1256465 -1.7785975 -1.3146086 -0.40445185 0.9613424 -0.71631503 0.7968108 -0.7322612 -0.75952023 1.5628433 -0.39360628 2.753189 1.8251235 0.17300549 -1.5291017 -0.68775135 0.1794992 -3.2572606 0.29380125 -1.418976 -0.98393035 -2.4447682 -2.5964417 1.5384598 -2.3730888 -0.3666725 -0.9111953 1.2303952 0.22323465 2.4293554 1.7507209 -1.5006976 0.37971526 4.2229652 3.8510182 -1.5575769 2.4575179 2.6420414 1.6101379 -0.41314176 -4.368884 -3.156476 -3.5425024 2.8108966 3.0492525 -2.3653288 2.7283027 -0.40400392 2.7653754 0.113625914 0.6305643 0.791822 3.4577224 -0.9960149 0.91692674 -1.9270158 0.69019073 -1.1662699 1.6248963 2.1045423	3-methoxycatechol is a member of the class of catechols that is catechol in which a hydrogen that is ortho to one of the hydroxy groups has been replaced by a methoxy group. It displays agonistic activity against G protein-coupled receptor 35 (GPR35). It has a role as a G-protein-coupled receptor agonist. It is a member of catechols and an aromatic ether. It derives from a pyrogallol.
71464600	-2.9795341 6.08265 -4.839274 -2.2335968 -1.8409626 -7.2720523 -1.7982233 3.327001 -1.4418974 0.66666365 3.8366253 -8.880505 2.4774442 5.6319036 0.7443192 -2.2864974 0.8155751 1.7884594 -12.90072 6.486249 -5.092939 -6.8684464 -3.5604265 -5.6973414 -1.6378245 1.4420316 -0.5828547 5.4564896 -4.0843506 -6.854443 -2.355814 -2.372997 4.1845837 6.105604 2.9613707 5.8593073 -1.8317997 3.7374957 2.224784 4.960711 -0.60871905 -0.42169714 0.33221507 -2.4094348 -6.0716696 -0.86944616 2.8967998 -0.3431639 -3.2186325 3.8847659 5.7924476 1.2502575 1.0392134 5.2349505 1.8889458 -0.74324965 -0.21989971 -3.5032768 -1.5762256 -3.31866 -4.207992 -3.558978 2.0279012 5.544444 -6.177708 4.6210866 1.913372 5.3508058 -2.96059 3.749399 3.1872582 4.739064 -4.1197796 -1.779218 -2.863418 -1.0480878 -4.6608057 4.0656056 3.395568 9.300959 -4.2781577 -2.2946994 1.4590145 4.993989 0.9831284 -2.2738037 1.1188091 0.9174276 5.77812 -2.2962205 -2.4122984 0.085391074 -0.856195 2.7620032 -2.495993 3.0506465 1.4355525 -1.4193395 -6.0746737 -0.029461563 0.7326521 -0.81736517 -6.803337 -3.9054112 3.1520565 -3.2082784 1.7542025 -0.7640646 -2.2179673 1.9048798 -1.7554294 -5.591683 -5.2446957 -1.2785118 1.4497476 -1.5787274 3.6366315 0.84727764 4.474264 6.6554813 1.0287725 -0.8186418 -7.601043 -1.4778091 4.009489 -4.2524114 8.689061 5.9684997 -1.198749 1.6670301 9.900157 1.1245996 -6.0803084 2.553673 10.253112 1.1835694 -0.86924165 -0.93735355 8.698374 6.4414287 -1.8969165 0.57094866 -0.2630507 6.3212223 10.752174 -6.5543222 -4.6949773 4.2046432 -5.979669 2.0105963 5.501787 -1.7568219 -12.439318 1.645467 -1.34808 0.86247134 7.9476876 3.0377345 0.7785962 -5.180186 -3.5672224 3.4723847 -3.2089791 -4.9721284 2.9192538 -9.133731 10.884028 4.136014 -2.2095902 -2.2904944 -3.9031978 0.6885792 4.7644196 -2.5734587 0.6463177 -2.430543 9.435847 2.5765178 -4.1250486 -3.9412112 6.296067 -3.3214185 -6.962274 -2.6318767 5.7831407 1.7127173 -6.9718256 2.8318338 2.9314928 1.0892661 7.8734517 5.2009516 3.1534736 -5.008471 -5.3210077 1.6572714 2.154897 -0.37645262 0.73480225 -4.486215 -3.8340144 -8.4827 1.8939635 1.5451138 -0.25794828 2.0395374 2.9933577 -3.2650545 6.3895884 2.532681 1.3507739 8.006291 2.2956817 1.640809 5.998321 1.2252498 -5.435687 2.305916 2.3910005 -0.55952805 -0.55522835 -1.8195238 -3.3048975 2.9291792 -11.232717 -0.7660403 0.11367786 -3.1668766 -1.8633482 -1.0609807 1.6443087 8.120981 -0.69629073 -5.009103 0.7419856 1.359649 2.2416978 -0.98755765 1.3464203 -2.3473024 0.34247205 -4.8769026 -4.051127 -0.32470307 -0.22853309 -6.067074 2.702986 -1.878624 -3.9941292 0.962348 6.1912937 4.554561 -0.93957126 2.0740786 -4.6576667 0.27796045 7.130192 -7.3000407 2.5058846 -2.0380342 -0.35375643 -7.118037 -4.4195895 1.6715621 -1.3179977 0.37003615 7.827842 1.7594962 4.118428 -0.7051741 -0.55641437 0.8120472 2.4435327 9.520398 8.940489 -1.4705536 2.4618218 1.84509 -0.9494039 -5.372935 -7.7466087 -5.6588182 -3.198508 4.9074736 7.5690165 -4.7727222 1.295111 2.6533537 6.090725 -0.9842876 6.981889 -0.5993999 6.452939 -3.5354824 0.5860217 -4.3290873 3.574873 0.8133363 3.2935612 4.193306	Cysteine tryptophylquinone is an L-tryptophan derivative that is L-tryptophan-6,7-dione in which a cysteine unit is attached at position 4 via its side-chain thiol group. It is a L-tryptophan derivative, a L-cysteine thioether and a member of orthoquinones.
240337	4.328324 4.4472075 -1.4252433 -1.8828248 -1.8751757 -5.322704 -5.089997 -0.01630126 0.48527306 4.750085 5.7806077 -4.9311237 -0.67292076 10.4152565 3.4486759 2.3881454 7.9615574 -0.5761813 -7.054289 5.821139 -4.5099797 -5.413708 -5.2381063 -3.5738463 -3.4535563 2.3171892 0.4886672 10.594738 -0.19247574 -3.1447515 1.5146956 0.60552406 1.0701582 4.587505 6.4118886 -0.87136984 -0.1531646 3.7191339 -2.8367128 -1.346149 -6.0068836 2.0000832 7.4295964 -1.523035 1.3546286 -2.6905577 4.1876354 -2.6676564 -1.8542135 5.0257583 4.515553 -3.2636392 3.1657567 -0.7073199 0.9359586 4.854574 -2.466937 3.558922 -2.2112594 0.6696474 1.7919763 -2.9913414 -3.808306 6.3289576 -1.7392998 -2.8627057 0.3370114 2.9431684 -0.36219305 -1.7239678 -1.6067224 2.7852237 -1.8199217 -0.011729442 2.7584078 -4.8115063 -4.2686977 7.7727275 5.548126 4.4300995 -1.2695663 -2.8195398 -0.8901053 4.5017314 1.5094045 -5.5025635 2.7402112 -4.6146545 10.133627 -4.280487 3.3289971 -3.7424998 -3.5045125 1.4244845 -1.6734428 2.7121565 -1.0105929 0.026183516 -5.524595 -1.9295685 1.5395077 -7.828159 -7.9005847 -0.36393237 7.234113 2.8792899 -5.361547 -5.779825 -3.1689765 5.118864 -5.4597335 0.009800762 4.478186 -0.89669967 7.914509 -6.5122633 1.2890241 0.10009545 4.337669 6.085716 1.8652885 2.0845737 -3.8196855 -1.9072274 8.381663 -7.961701 6.4402127 4.536784 -3.664334 5.2052217 2.0435631 2.2449555 -9.436617 1.5571625 8.180804 3.831475 3.279992 0.5289331 4.8075576 6.466055 -4.5930634 0.28666025 1.117826 3.6679928 2.7828944 -3.3984685 -4.862723 3.2346344 -4.571566 2.2630377 0.8594535 -1.7918047 -6.9297867 1.0402516 1.3650533 -0.6183617 5.7147903 2.032042 2.7448642 -4.834077 -5.189696 -0.14513806 -5.260589 -2.2022035 -4.94898 -2.3366594 8.11134 2.656817 -3.7080903 -3.7458675 -2.0616348 1.350454 3.1100001 -0.22891521 -1.2848557 -1.8821669 0.186733 5.185997 -2.3301356 3.9924746 0.5580191 2.5433168 -6.728723 -0.39781287 4.1269245 -1.4990201 -2.1155338 -0.8826051 -0.21214166 1.9941263 6.0359483 2.1699214 3.267254 -3.1522174 -1.2111511 1.7787849 4.5850906 -0.9830196 1.4068866 2.166039 5.102826 -2.0969098 4.071446 3.5285423 3.8851352 2.8839207 0.8143786 -0.95386434 2.0327532 4.3395224 0.5515886 1.3843104 -2.6840923 -2.5177898 2.998844 2.9168313 0.541285 -2.1372387 -1.8087395 -1.084632 4.2102575 -7.258102 -4.0240645 -0.81251997 -1.5075742 -4.6522183 -0.19372182 -1.065669 0.21540296 1.1854329 1.1494675 1.9697896 4.4769564 -0.5272519 -0.8044256 2.684363 0.6694791 1.7399098 -0.55224067 -5.359707 -3.4518464 -4.16514 -4.1274066 2.0627954 -3.628701 -1.6624733 1.5075322 2.9762368 -1.6406019 -3.035424 1.8771039 3.8240297 0.169846 2.5957687 -0.9152412 4.048855 4.3339524 -4.692722 -0.10454859 -1.1517297 -4.954904 0.09691317 -4.447324 0.71546525 -7.89318 -4.292385 0.2918433 -1.4901648 3.3712409 1.8081458 -0.2551161 -1.4587028 -2.9066188 7.552865 7.889242 -3.2139957 0.23333782 0.05901193 -2.255708 -3.9750223 -7.6058507 -6.250029 -1.619502 2.8099465 1.5817534 -7.1832542 -5.040646 -2.0832942 7.459369 2.6802778 -0.25367826 -1.910887 9.223686 0.22024553 -1.1939071 -7.1831074 2.413824 -3.6021447 1.2907919 4.5678606	Estra-1,3,5(10)-triene-3,16beta-diol is a 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 16. It is a 3-hydroxy steroid and a 16beta-hydroxy steroid. It derives from a hydride of an estrane.
54157542	-2.0635898 9.764977 5.7807636 0.36359107 1.2713976 -25.142185 2.3400419 -0.9788822 15.641001 4.5448327 -1.8791751 -7.1039715 -12.080434 10.155642 6.14777 -2.725043 6.449723 -9.716505 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.205083 6.6143055 2.3704212 -6.76058 2.215778 -1.1922061 4.4125423 10.64826 21.612852 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676752 -14.919444 3.7696133 -2.411862 1.9644978 -3.5888467 1.0260634 -0.81063986 7.948202 -1.1845598 25.397507 8.108898 -3.349309 11.587836 0.1754732 18.08666 0.9401362 -4.962502 10.897422 -4.13095 -2.1105661 4.84831 -9.430394 0.4831769 6.7329593 -6.5756145 -1.121744 4.0510726 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708821 6.0016313 1.5792539 -7.4808197 -18.778946 14.5426035 -2.4806962 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109304 12.039172 3.2024047 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096908 2.4569402 -0.78678215 -6.3797154 10.57263 4.461856 -0.024191007 -4.386026 10.69521 -0.514259 -16.574554 -0.29122794 12.221344 5.652648 0.42368227 3.5835016 2.7334886 3.986465 -8.208828 7.665515 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117585 3.396108 -15.2781105 -4.6969204 5.992447 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.79514754 4.718785 -12.701146 17.519434 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.9626517 5.6210523 4.1253657 26.930302 -7.1906304 -10.440323 18.550915 -15.252852 3.3031316 12.598663 4.5629306 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.481809 22.842836 -5.5613875 -20.946596 2.0220387 -9.382184 -0.9644899 7.0343723 -2.9003053 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.4606557 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.661696 -12.485177 -0.47631443 1.7753136 -5.0790563 5.5634923 -11.128671 3.085444 -2.3031793 8.164759 6.598734 2.4498444 8.263756 0.97093815 10.112075 1.5765296 1.5789735 2.1994355 2.1389039 1.7463206 -1.2668686 6.7114873 15.190016 6.9104986 -1.4055619 -4.076689 0.34784514 -0.34836137 10.170877 3.3217762 -2.3562279 -10.271431 -4.705947 -6.9560122 9.837888 -2.529979 1.103887 6.3642783 -9.171962 -3.1189177 -3.2493124 0.24292322 11.618442 -4.1640487 -12.765195 -11.9555435 2.1107733 6.83987 3.8187387 1.3634399 2.7606924 4.4620786 3.4438949 -3.9811432 0.82010084 14.689736 -0.3664475 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091952 -1.1593832 11.165529 3.4968185 1.292162 -8.900146 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835398 -7.0151844 3.6926045 -0.102335155 2.2739282 -5.360997 9.611773 4.8704286 10.340719 -1.1075387 0.8502352 1.7847211 0.4795326 0.26128358 18.720427 18.864527 -0.71344286 -8.496692 8.579224 7.490247 2.326954 -4.950395 1.5994399 -0.8483986 11.90812 -10.640166 -7.5221286 -6.212194 14.596338 5.0028596 3.7617486 -6.5184393 21.487717 -1.0365297 5.612374 -16.556736 -2.1216748 -4.942772 9.6094475 4.876828	Alpha-D-Glcp-(1->4)-[alpha-D-Glcp-(1->6)]-D-Glcp is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have each been converted into the corresponding alpha-D-glucopyranosyl derivative. It derives from an isomaltose and a maltose.
121829	-3.2144115 4.7051644 -1.5304842 -4.57399 2.8660257 -7.393497 -8.822295 1.6993133 -5.4091525 2.783469 9.694244 -9.488265 0.5010687 8.214422 5.7225323 -4.120597 0.9052484 0.22768828 -14.174266 6.7435775 -7.0800667 -2.078149 0.4715303 -8.7548485 -2.0155396 0.52779555 -1.1435547 10.354841 -5.535136 -4.7852993 0.64120984 -2.5262737 1.5163462 6.3321605 0.43192893 5.924333 0.24753553 6.252212 -0.8388959 -0.61486524 -3.2986789 2.014865 -0.52294743 -5.1071258 -2.984688 -6.369164 8.558152 -5.805605 -0.61386466 7.055316 7.451352 1.2630452 4.4887166 3.8208814 -0.7187115 -0.25275043 -2.509865 -3.5352478 -6.015663 -3.2240376 -1.7213151 -2.2025635 -0.9959549 5.101775 -0.6797405 -0.015009232 1.6544001 -0.9150031 0.44899923 4.7960935 0.9662969 1.0274867 -3.0804849 2.8910673 -3.5476046 -1.0530024 -6.4954133 9.626029 7.707231 10.445568 0.14205924 -3.5871234 -0.52025497 1.7620982 -0.12559038 -2.5008035 -1.5440216 -0.9483356 13.512654 -2.1568038 -3.4501612 -5.3069696 -0.68984133 1.0078305 2.7046728 2.9454908 3.33518 -1.4860426 -3.851405 3.420743 -2.0660915 -2.8858445 -6.8475738 -2.0891159 1.7556592 2.0204675 1.3769609 -7.455376 2.0131543 5.501713 -7.108943 -4.2681866 -7.822591 -1.6227129 7.073824 -1.6878841 4.1657495 2.9128146 -1.0795758 7.9654713 5.524469 -1.2490861 -6.999563 -1.6349989 9.018532 -10.711175 9.52215 6.3241005 -1.0889938 3.483821 9.3540325 -2.241165 -7.6739097 6.1615243 6.98189 3.2058978 -1.2391738 -3.9500492 4.372789 4.7376256 -5.607798 -1.7537663 -1.9258509 2.9942327 12.50083 -10.272891 -2.5268047 4.3304424 -6.9035892 3.234396 9.901184 -4.9420547 -9.661564 1.9917341 -3.5335433 2.843968 6.1672683 1.6306584 4.854113 -7.088571 -5.2122087 -1.8108712 -7.001432 -2.8278837 10.372629 -4.6710215 10.670958 6.842455 -5.266699 -2.7343256 2.500439 1.920584 6.3201184 -1.7964771 3.240353 -3.559648 8.736803 4.308074 -10.218482 -5.878236 7.0372496 2.3947513 -5.605641 -1.9850013 6.5733104 2.7585683 -5.406374 4.801401 0.9569804 3.460993 5.6517844 0.82995087 0.82116395 -1.5343554 -4.1855445 -2.6442568 1.9841821 -0.31491876 0.58983994 -1.5273383 -1.145847 -10.361613 3.977675 5.790404 0.9210735 0.37618083 -2.0297499 -0.19816326 5.235714 5.5591393 -5.0070367 5.4046082 1.9560536 0.15709168 5.1038327 3.3394697 -3.6253755 4.810316 -0.6409758 -1.8557175 3.2876115 -8.114787 -8.988164 -1.0207247 -10.715685 -1.7509489 6.625252 -1.3421272 0.7622487 -1.2913209 1.4009557 12.413817 -0.9320957 -4.5172954 -0.92327356 2.5426998 1.419064 1.0608385 -0.13799952 0.020517036 2.0626404 -3.0759616 0.42920992 -1.4125918 -0.03521028 -2.0114093 6.0070066 -2.7000227 -4.5242763 3.7985263 0.5716901 6.746909 8.244359 -0.44266808 -8.094554 -1.2583188 2.7337208 -6.12763 1.1044177 -6.2597713 0.65919095 -4.604699 -4.6890535 2.8781147 -2.0776 -1.4478456 -2.3465612 3.2091067 1.5676649 4.9784846 2.1504846 -4.7977314 2.493082 7.3928328 14.666281 -5.11991 2.8869128 3.3051906 3.7141976 -1.5142928 -8.916945 -9.041993 -8.442559 8.546782 10.965648 -3.226244 7.9022775 -0.6071409 7.700995 -1.394383 5.8263416 1.4255044 9.007878 -5.0596666 3.3720772 -5.4593325 -1.1739833 2.0569901 2.1240354 6.3803554	5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide is a secondary amino compound that is ammonia in which nitrogen is substituted by a 1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl group and a 2-(2-ethoxyphenoxy)ethyl group. It is a secondary amino compound, a sulfonamide and an aromatic ether.
6428573	2.941207 0.3781855 0.22366722 -0.7388083 -5.0851455 0.8970232 -1.945386 0.298253 -0.31249523 5.4120398 3.2405233 0.24624118 0.68019915 5.40586 1.0559049 -0.79390645 9.788384 -0.8628888 -4.757455 0.81178296 -2.0669289 -3.2731237 -2.0047925 -1.6316537 -5.1667085 -0.8525218 1.1767396 7.7526646 -1.9355253 -1.1500462 0.48602787 1.034115 0.1981452 4.4064174 5.002215 0.8651865 2.1012797 1.5355979 -2.3038275 0.4536441 -1.0264138 0.18593335 4.7998776 -2.124883 -0.48892725 -1.4032732 1.8452578 -1.276578 -0.7178247 2.0714104 2.5144947 -1.4367647 3.9934678 0.21571529 0.81056136 6.7137957 -1.0860586 2.808905 -0.18803973 -0.95684856 4.2895226 -4.026566 -0.19677927 7.207815 0.30323243 -1.9368722 1.8466272 0.47159642 2.7869747 -1.5740805 -1.1779158 1.6599978 -3.332501 1.5359844 2.62225 0.16918337 -1.335285 4.0262914 3.009208 1.3972806 -1.5109836 1.0965643 1.7328821 4.014382 1.3961866 -2.5671518 1.7049439 -1.533891 4.925121 -1.5585346 0.51462686 -0.19247544 -0.066486575 1.5433793 -0.4295897 2.766722 0.5749839 2.3767638 0.33405784 0.6524717 1.846683 -2.6795452 -1.0459155 0.57482594 0.6244198 2.6336858 -3.3283837 -0.23014519 0.8798401 3.7191336 -3.224442 -0.052689165 -1.0660208 -2.5128207 0.16047764 -1.4807326 -2.228906 -1.1678332 2.4489155 3.336743 -0.36365184 1.3730392 -0.02402129 -1.1807104 1.3965164 -5.053364 2.477288 0.7936707 -1.3939724 5.0234985 -0.3470033 -1.6897358 -5.105375 1.0922704 3.421841 0.056938305 1.4518101 2.906608 4.2477283 2.317009 -4.1744456 -2.0124402 1.2188498 3.118362 1.7469888 -5.0623302 -3.3498516 3.2560616 -4.0446086 0.16563755 -2.8784301 -2.1062906 -4.763512 4.043722 1.8719285 -0.81377953 -1.2929624 4.009988 3.798877 -1.7483841 -0.5055025 2.0840566 -2.7787213 -2.9707 -4.4170284 2.3709173 3.6700337 3.1483874 -1.6770471 -1.9410567 0.88738793 3.545159 -0.6137675 -0.6782901 -0.54798675 -1.7324808 2.1304255 3.6480887 -0.5321127 2.5715957 0.32184866 -0.111032724 -1.8944631 1.012303 2.4100878 -0.7574283 -3.0725017 0.370747 1.0619478 0.8249209 2.846242 1.6245942 1.5253638 -2.0134914 3.682751 2.8421528 3.082495 -2.7413692 2.065765 2.3768718 0.7339988 0.52055013 2.146285 2.4078615 -1.8365436 0.67505634 0.9044975 -1.8612202 1.7367091 1.118596 1.9010595 1.1161078 -2.1216786 -2.3349142 1.3934386 0.6941793 0.6979811 -0.74701655 1.7805723 2.398688 2.4578774 -1.5600709 -1.226424 0.8499899 -3.1602437 -2.5766008 -1.2727051 0.91286564 1.1742389 2.111037 0.14011267 0.2829017 3.6730437 -0.69594073 1.0922452 0.37674105 2.068137 0.2083239 -1.188541 -5.3125734 -0.41259283 0.9023701 -0.44261563 -1.4252797 -1.518768 1.2739731 -0.15095 0.77631736 -2.593484 -0.8463628 1.1145582 3.5600674 1.1110036 1.5675545 0.012857646 1.8433018 1.7761778 -2.1489038 -0.23808736 0.56305635 -2.7325423 3.2295074 -2.5254617 -2.187199 -2.687625 -1.6783302 1.7999343 -0.8472856 2.878402 0.6875685 -0.85093904 -1.9675246 -1.0532355 3.1417787 2.860756 -1.8132852 -1.7406483 3.327364 -0.9711919 -2.2717364 -7.0760837 -0.85575366 -4.2678256 0.93608457 0.38326436 -2.8962083 -6.2166452 -2.1422043 5.0017467 3.4130085 3.0828514 -0.009007767 8.012738 0.008798525 -2.066027 -5.419973 0.9333061 2.1401432 0.7765398 1.6512625	(2R,5S)-linalyl oxide is a monoterpenoid that is 2-(2-hydroxypropan-2-yl)oxolane carying additional methyl and vinyl substituents both located at position 5 (the 2R,5S-diastereomer). It is a member of oxolanes, a monoterpenoid, a tertiary alcohol and an olefinic compound.
23688465	7.278352 6.0617237 -0.13993111 -6.3861103 -4.6009946 -9.282995 -4.62387 2.057298 1.2449191 9.648367 7.3199472 -7.79943 -1.8956654 7.044868 0.6888772 -1.159718 10.135193 -3.245088 -12.043568 7.5528355 -10.431689 -12.0201025 -9.728265 -5.106417 -10.3427 5.450568 5.1464863 16.366705 -1.332081 -9.546597 0.07722291 0.15272537 -1.2979599 9.255252 13.216698 0.558469 -1.9150836 7.809055 -5.3985295 4.6383443 -8.419447 -0.4917037 9.77697 -0.07728264 -5.0392 -1.568479 3.1508503 -0.37387228 -3.3531306 7.9765882 8.220754 -3.5570974 7.938749 -0.07815327 6.180103 5.6908283 2.3367093 6.8343563 -2.3083422 -1.366729 7.810894 -8.564635 -0.8397439 11.595226 -4.879328 -2.5297406 4.3645096 5.5619907 3.2810836 -5.641338 -4.7474356 5.2083397 -9.675185 0.7706651 1.8045373 -6.7062283 -5.444094 7.2837367 3.3741748 4.4575105 -5.80749 -4.8731494 -3.2386522 9.28797 3.8147156 -9.532988 5.2035394 -1.8640621 12.586205 -4.8618245 4.970378 -0.87560767 -3.3594968 3.8599832 -3.7381618 5.6252003 0.58498704 0.49150732 -4.4174485 -2.5434673 3.4206655 -7.4149685 -11.217769 -0.52118784 6.224429 4.2137775 -10.027965 -7.454203 -6.404208 10.806913 -11.724102 2.4423227 5.6922035 0.15980631 8.354435 -7.50664 -0.2152307 0.5017247 6.4842224 9.425016 6.703272 1.574107 -5.915813 -2.746357 6.8559003 -13.3668 12.757385 7.14107 -6.8272414 9.54172 6.2350345 2.1067178 -10.66135 4.102805 10.183697 0.73605007 7.0170856 2.9521453 12.95874 7.284109 -6.8418236 0.45515358 2.2646613 6.87381 4.095123 -6.3605313 -7.179208 8.557494 -6.695255 0.8203183 -1.5622813 -1.8587027 -8.446474 1.9525294 4.1658263 -2.9557137 10.285652 5.9823174 9.292636 -3.9312875 -12.916528 1.3781557 -8.087457 -6.3729053 -10.699236 -5.8592296 12.350977 4.114897 -8.611417 -2.226434 -1.9766574 4.7789397 2.134335 2.7313302 -2.8232408 -3.7318375 3.697411 12.878919 -4.3264885 -1.2419486 -0.19930705 6.1917267 -8.1374855 2.6739886 6.2067504 1.1397475 -1.3112837 -1.6735955 4.6437316 6.313437 9.7795925 10.234416 4.605687 -7.1417403 0.56566775 4.1195254 7.3197713 3.0442352 3.4294922 3.457038 2.240148 1.4404368 7.581484 10.097243 4.165707 3.6347058 4.309599 1.163136 3.2079325 8.2515955 0.40834185 -1.7910364 -6.7954364 -6.6895084 2.4887323 3.8956554 -1.7284802 -5.2393427 -0.49628645 -0.046735868 4.7826586 -5.7787743 -5.0474796 3.0134509 -1.652957 -7.8877225 -5.4601207 2.3288698 -2.6902921 6.8951836 -0.20999593 -1.3499788 0.54285175 -0.1934447 3.062109 3.815717 7.2055864 0.7394812 -0.76387835 -7.219457 -4.392807 -1.5942745 -4.860019 1.8872899 -3.1762686 -1.4201546 -1.6076161 4.556078 -3.9113734 -5.3008385 7.069364 1.7390373 -3.2118556 5.0792737 -0.6185161 8.527673 8.114323 -5.727364 -0.4221508 2.517298 -4.7995114 -1.0405592 -3.3551447 0.82370394 -3.9735923 -2.866797 2.0671856 -2.1043887 8.455031 -2.6423953 -3.381698 -1.4080877 -0.26037776 7.1651926 11.634519 -0.16551988 -0.88534236 -3.881549 -3.3057146 -6.795147 -8.702105 -3.5764225 1.8398141 -0.5733079 3.580458 -8.899504 -12.155602 -3.201566 11.5611105 2.830459 6.9946985 -3.360034 15.977636 -0.96929085 -4.7870193 -15.174923 2.0064328 -2.0278964 5.948323 5.861814	Sodium glycodeoxycholate is a bile acid salt that is the sodium salt of glycodeoxycholic acid. It has a role as a human metabolite. It is a bile acid salt and an organic sodium salt. It contains a glycodeoxycholate.
12991068	1.8498839 7.5382376 0.9571552 -7.008653 0.014365107 -6.8961067 -4.63451 4.072178 -6.2962956 3.105166 6.135975 -8.999976 -0.10883011 0.37453625 -0.794173 -2.5653613 -1.0617288 2.8507352 -12.222487 2.2305648 -6.1857185 -4.8049636 -1.1488761 -10.284491 -3.8883038 6.84931 1.9214946 7.6889496 -5.129423 -5.1633906 2.006093 -4.5962763 -1.8649174 5.356876 8.561434 5.5114803 -4.1777844 9.379885 -3.5823314 5.107274 -1.809442 -7.35827 -0.8837948 -1.032686 -8.891378 0.47252077 -2.489351 3.4515748 -1.6944737 6.7043443 6.00392 3.599627 4.3440332 3.7260585 3.2519014 -4.7648125 2.0268588 0.82022446 0.12205954 -4.9916725 -1.8770297 -10.488082 3.6006927 10.773616 3.4178023 0.5685259 1.6893758 -0.18215291 0.5942191 -2.6714127 1.0941472 0.6940932 -4.82716 3.551115 -2.7707024 1.9114966 -2.3383415 5.852515 1.1060758 2.614831 -7.049218 -1.0222974 1.802556 6.5967274 2.225729 -2.5289717 3.10092 1.9098055 11.322765 -4.2594223 1.984765 2.08134 3.3003902 -1.8360564 1.2345082 2.1623304 -0.5008502 0.8830421 1.3946499 5.397468 6.2523074 3.3061903 -4.721963 -2.6711767 -4.394002 3.0775325 -0.9401455 5.0712123 2.1322718 5.9570603 -5.386997 1.2030053 -7.7923765 -2.4992135 2.357074 -1.7713886 -3.9437287 4.4954176 5.8411117 8.945885 9.385168 3.817266 -6.68029 1.4100883 3.4768634 -11.405922 6.9972544 10.604654 -2.1495745 3.3065317 9.831661 -3.7198112 -3.1997464 2.4970272 7.1072464 -4.260892 2.1796327 1.6712649 12.188786 -1.5242052 -4.592231 1.1817938 2.1740787 5.626392 10.130941 -12.82892 -4.095973 8.622821 -6.539701 1.2071089 2.4903207 -1.1961315 -7.8352585 3.8592114 -3.7147038 2.5116663 4.3002124 9.710012 11.207802 -1.2215471 -6.731214 3.0181735 -3.0059993 -6.593303 6.4684663 1.1068484 6.9481587 5.4893947 -2.021248 5.487151 0.6171502 9.850791 -1.2726007 -0.85372293 -3.5371528 0.100867495 12.93619 5.704972 -9.643017 -12.30837 -0.037870944 0.6774297 -7.264278 0.69765246 7.10408 4.188814 -1.2576816 -1.4354073 6.5848823 7.7110977 3.3215132 10.74301 -2.0239267 -2.1445456 0.8047396 3.2007508 1.9304003 4.4185724 4.390595 0.015614569 -2.2601397 -0.25622427 2.8858542 1.7029676 4.3104978 -5.116013 -0.35955757 -2.1402645 2.528912 -0.35188788 -0.6316039 -0.27353936 3.8069754 -6.2306147 -1.0010432 0.7200778 -3.9274633 -1.1512786 6.8587084 -4.047913 -2.803514 3.5042503 -2.2076077 4.810251 -15.124539 1.7093323 -6.709021 0.7452513 -5.50001 7.8198676 0.33240288 2.2523744 -2.9700787 -3.5494437 2.9127314 -2.5927448 8.029707 -0.27829427 -5.4831944 -2.2628605 -1.8427967 -3.3064053 3.8092053 -3.698732 5.663345 4.070161 -1.9058281 -3.3460965 -4.1363997 6.3535643 5.782585 0.9691483 -0.47114807 4.305807 2.0674274 -4.1763415 5.8820934 -4.8868704 -5.9696918 -1.4568609 2.1871927 -4.4915943 -0.9943786 -3.5218537 5.6603737 1.595613 4.6564274 -3.507477 6.9312654 -3.2532568 -2.9282818 -3.1027143 -1.8161606 0.085599735 3.5374155 10.274505 -1.7538791 -2.1181757 6.481653 -3.0529275 -4.4842567 0.051593035 -1.7615477 1.1305324 9.301552 2.517419 -0.8069368 0.25185612 6.5753 4.765946 6.150048 1.5344156 6.543138 -3.4373658 1.183217 -7.166426 2.196955 0.4137863 3.0258396 2.9133165	6-hydroxysphing-4E-enine is a sphingoid that is sphingosine with an additional hydroxy group at position 6 It has a role as a metabolite. It is a sphingoid, an amino alcohol and a triol. It derives from a sphingosine.
102	-1.2643567 1.9685261 0.31179547 -2.1263468 0.9607194 -3.6675065 -2.6873004 1.2122995 -2.027151 1.4413315 2.3070958 -2.7497518 0.54117346 3.7663457 2.385414 -0.6264691 1.4187725 0.19365734 -4.1472654 1.9888766 -2.0070078 -2.0517607 -0.3297906 -3.514794 0.5760292 0.08395794 -0.067630395 3.0322902 -1.3799261 -1.1758157 -0.53589547 -1.1977113 1.0983648 0.85136354 0.020280294 2.1217666 0.80214566 1.1745708 -0.053058952 -0.093551934 -1.7289675 0.15723893 1.3202379 -2.07152 -0.6565284 -1.0041023 3.139114 -0.6956461 0.124915175 3.2559044 2.5172708 0.16913924 1.1032926 0.98327374 -1.2400084 0.07523444 -1.9900241 -1.6427697 -1.6370323 -0.22913757 -1.6927296 -0.9216777 -0.015953727 0.7077654 0.18954718 0.26460853 -0.7322299 -0.29850966 -1.2846143 1.1514921 0.5386142 1.1941361 -0.09576942 0.7162588 -1.0821166 -1.4709351 -1.5752027 3.590736 1.733122 1.9134628 1.0924417 -1.3882939 0.38597065 -0.6430524 -0.15316972 -0.37806794 1.5595051 -1.1697333 3.8728766 -1.1910962 -0.12364941 -2.7034223 -0.30542788 -0.32893366 0.83289975 0.05651244 -0.14449278 1.023729 -3.5091996 0.12539563 -0.103513256 -1.628531 -2.869643 -1.2590287 1.922365 0.71713513 0.102793366 -1.0721333 1.1923915 -0.09298913 -1.4660785 -1.7622534 -1.2310585 -1.5835297 3.0720687 -2.5255425 1.5451086 -0.116851576 0.3758579 2.7138698 0.8592933 0.42559573 -2.977634 -0.6461778 3.2117708 -2.8621733 1.1845793 3.062506 -0.0023024678 0.37593788 1.7739376 0.7774142 -3.1064975 -0.12833749 3.4869978 2.2994802 -0.52043873 -1.929874 2.5258784 2.0904534 -1.9657325 0.3167066 0.10469533 1.8776872 5.0886693 -3.750419 -0.83500654 0.78505933 -3.2035227 1.6255077 4.5267115 -2.2068946 -5.458876 0.74433404 -1.3049849 1.0263907 2.6810844 0.7294369 0.95637894 -3.2869601 -1.1635935 -0.15108539 -1.1737541 -1.6053624 2.7916536 -0.825617 5.333475 0.8891946 -0.8703506 -1.5604132 0.09758645 0.23188052 3.1142254 -0.85171646 0.9663178 -1.6209818 2.339983 0.37833574 -3.0006328 0.22743407 2.5869396 -0.5128332 -3.5590384 -0.5855922 2.0676851 -0.44563505 -1.9107556 0.87678236 -0.97507775 0.7071093 3.223922 -0.41770697 -0.30959034 -0.28777382 -2.588401 -0.12780583 1.537215 -0.11796558 -0.34450632 -0.66986156 0.5284127 -4.031941 1.111792 1.5596871 -0.20796292 -0.48719135 0.068261884 -0.6766903 2.5509083 1.9138889 -0.10235994 3.0247276 0.50195724 -0.4184644 1.5818417 0.11162166 -1.7238857 1.57669 0.23013318 -1.9536164 0.6427277 -3.6189575 -2.5826707 -0.35340136 -2.983248 -0.2831193 2.553696 -0.42537925 -0.4099724 -2.0094697 0.7847371 3.5215573 0.9393258 -0.7432415 -1.4703021 -0.2055027 -1.1433277 0.4339043 0.3845995 -0.65586567 -0.2533337 -1.8139614 -1.1321809 0.17736001 0.90151733 -1.1662573 0.64968103 -0.14308974 -1.4497391 1.1930836 0.76985574 2.9535537 0.67879117 -0.014380317 -1.2598679 -1.0479525 1.4002004 -2.4313133 -0.36547163 -2.4274883 -0.8348988 -1.898439 -2.4410417 1.3058698 -3.003513 -0.8805906 -0.029878423 0.53189135 0.4589708 1.8448108 0.56012136 -0.376274 -0.37767887 3.6187544 4.492817 -0.8669377 1.3841707 2.2252767 0.6790373 0.113845006 -2.7517498 -3.1805222 -2.012901 2.4845216 2.7650342 -1.913463 1.8170469 0.110540226 2.8373744 0.69952893 0.78632015 0.45109564 3.1008322 -0.27997595 0.8018458 -2.433568 1.276676 -0.97578996 0.88718426 1.9282453	3-hydroxybenzyl alcohol is a hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group. It has a role as a metabolite. It is a member of phenols and a hydroxybenzyl alcohol.
52952113	3.4730206 7.232434 -2.9736247 -2.2462175 -4.652641 -6.679085 -8.050908 1.0341938 2.7384474 10.146999 10.619402 -9.498195 -3.3743992 14.421087 6.3153267 -3.4758894 15.144084 -1.4950148 -15.212136 3.5551295 -3.2407794 -17.834072 -7.821709 2.5213158 -5.9434476 1.6967307 -2.2909663 13.922896 -0.65418553 -10.18012 -0.2547159 -0.75463307 -0.18680842 7.1172566 8.5969925 2.2414145 -0.48852462 6.823119 -4.991149 -2.9078445 -4.022235 5.377412 14.292419 -10.133276 -2.6176796 -4.895222 1.8671407 -1.6949579 -2.2552686 5.3549285 8.904093 -5.6995053 8.547319 2.2852495 0.7420037 10.812446 -4.5936704 2.760122 -2.9433537 -1.1650133 11.6747675 -7.1187315 -5.3389387 11.43914 -4.069298 -3.9746377 5.959919 8.098572 0.51574713 -1.9149818 -7.818934 -0.040707164 -9.5199375 0.76521003 5.0854597 -4.5733876 -0.7453639 13.508959 5.331815 8.269419 0.3408023 -3.4732456 0.62970674 8.068976 1.1882514 -5.971587 4.59914 -5.58332 11.948644 -4.2034283 3.9493568 -3.490968 -2.6059504 -0.4377555 -1.3059719 6.8367567 1.8211924 6.6554856 -8.454918 -4.978488 -3.012364 -12.874591 -8.9448595 -0.46676743 10.868654 7.05109 -2.3610818 -12.377821 -2.03153 7.491256 -11.004908 3.179687 0.5184592 -3.0976095 11.013994 -4.270332 0.73648214 -5.2505903 5.474822 10.349545 4.3260183 0.96187586 -6.5955024 -2.5782275 12.525697 -13.964076 9.823506 3.4198995 -3.1564093 10.456842 2.663893 1.8020651 -7.630411 2.156711 13.292516 6.886982 2.9252625 1.80642 6.9511623 11.268255 -4.842798 -1.0350502 -0.5579475 4.556793 6.2786818 -7.0664244 -8.103423 2.7652483 -6.6098604 -3.6283329 0.2229161 -5.675799 -13.320318 2.7753587 2.2437356 -1.4809288 6.2990155 3.5530837 5.771495 -7.771645 -1.411803 3.4439356 -4.2333345 -5.778781 -6.053965 1.6613716 14.593978 4.0479674 -12.342228 -7.8863926 2.3162425 7.9899397 2.9276826 -0.6196917 -1.491717 -5.884038 0.0386453 4.9437857 -3.516835 4.743495 -2.278689 4.0485616 -13.253999 -4.167691 4.5993805 0.6591566 -13.33837 6.7669773 2.8971462 1.1841305 9.397526 1.8721328 1.839853 -4.772485 3.994429 -1.5047375 12.439006 -0.60250515 -0.2753651 2.790982 0.02555877 -4.9207516 2.9493866 10.950867 2.1330593 4.543383 7.487966 -3.2527282 6.704872 6.145398 -0.70872855 5.616051 -3.746741 -10.155052 5.195589 0.032269333 -1.972251 0.8806657 -0.67325276 0.7454616 6.086233 -12.580098 -5.418843 -2.345183 -1.4926955 -9.289289 2.770166 0.807809 5.2128983 2.5083396 2.3216925 7.2092524 6.0810366 -5.800306 -1.1198792 1.5525769 2.8947754 -0.66923654 -2.6936123 -13.7127495 -4.202532 0.0085121915 -10.418498 4.1874375 -7.0459275 -6.0660453 0.08228638 4.7155266 -6.798223 -6.996854 3.4263895 4.304998 -4.3038106 -0.16765976 -1.2982806 8.380038 5.9345007 -2.678931 2.479147 -2.8368754 -8.773157 -0.97994596 -6.413923 5.7937603 -6.1785307 -6.141445 0.90840715 -1.4925965 2.5191064 -1.5799174 4.134314 -3.2520313 -3.97161 12.796117 11.035649 -1.5720878 0.43735632 8.509601 -1.2482983 -5.3401313 -14.788031 -6.257355 -1.4551997 6.7738824 2.7119315 -6.042687 -10.543077 2.4564724 12.679069 4.7353277 4.331462 -0.29450142 18.197563 4.9471345 -4.670594 -13.163102 6.9501824 -3.4301455 1.7602901 10.361255	7-deacetyl-17-epinimolicinol is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tertiary alcohol, a tetracyclic triterpenoid and a secondary alcohol.
56206	0.33715373 8.256967 -6.7894692 -3.6453347 1.18595 -8.057072 -13.332146 5.699162 -1.9825683 1.3608265 5.777848 -10.350519 -3.9907694 15.226627 0.36778998 -1.6871606 9.029752 1.5244639 -10.111816 8.193181 -8.1391115 -0.2850802 -4.998796 -9.782573 0.56864023 -3.1026304 1.2455188 9.10034 -3.2113123 -3.8665826 0.115037605 -0.10482215 4.095293 6.8047733 -0.8627788 3.1431255 8.218217 3.2892709 -2.7768946 -3.2740912 -3.8961473 2.5751379 4.347435 -4.921396 -3.3759158 -1.4226489 8.359167 -7.415927 1.552729 0.228727 6.8832383 0.8142741 2.737948 2.7305722 -7.1900654 -0.44616133 -4.092137 -7.07245 -6.0625606 -3.2072158 3.960756 -0.2277769 -2.5554388 2.7380679 -3.1387944 2.3439596 -0.40199524 2.0361176 -0.12475156 5.3087244 0.30849048 0.09135577 -0.20550776 -1.7061772 -2.74677 -3.6785567 -0.58052427 10.383415 13.971225 9.420011 1.824817 -7.724555 0.49034768 3.3165784 1.1946887 -5.8051305 1.0086691 0.5479653 13.59556 -6.986679 -5.4163914 -8.962055 -0.74901295 -0.4544671 -2.7248693 5.258958 -1.4039159 -2.3095703 -9.894368 4.3664055 -3.047636 -7.7952323 -7.9376907 -1.7661608 3.8950174 3.6342206 1.0493615 -3.089467 -2.1375186 4.5483246 -1.7108052 -2.082111 -1.8961468 -2.3553393 10.346675 -7.7510076 0.6647477 3.6591585 4.086097 8.116997 3.142849 -4.718113 -7.6305137 0.7073333 7.6076565 -6.1072407 10.252294 9.04556 0.7652473 3.7166162 7.0926127 0.24155696 -15.43741 6.1772647 13.49532 5.2021646 0.5766305 -4.102618 2.338368 8.414025 -2.1982589 -0.17754865 2.1219084 5.457497 11.376554 -7.4565196 -6.569608 6.644804 -6.486824 2.4115934 8.85751 -6.6888704 -10.598156 1.763413 -4.3396583 -1.6420768 6.410071 3.041837 2.3782144 -7.204352 -2.7954555 -3.872543 -10.486789 -3.3917468 2.9661531 -10.246463 15.272891 2.7494197 -5.1212745 -4.221225 -1.8834099 -4.3465805 13.424899 -2.6731236 6.098855 -2.889669 4.09152 2.0175555 -5.8577957 4.5661683 11.593279 0.123199165 -5.2695417 -2.5389824 8.039226 -1.8152128 -7.4643574 5.5329204 -1.0387658 3.7231503 13.014676 -4.9783707 0.7751202 -3.029995 -6.9343014 -2.7390382 1.2306753 -2.3998294 -1.5883999 2.339049 6.012299 -7.2338734 -1.3789823 0.7805842 -0.0051241964 6.107214 3.267253 -5.8877 7.484244 5.406543 -0.14992799 7.3868504 2.2950823 6.219567 10.127751 1.164844 -1.6145431 -0.5734965 -7.567174 -2.9951017 6.4078383 -11.817643 -11.069568 -7.6304555 -9.1667795 -2.0126035 4.8257 -4.016302 2.8411794 -3.8383505 2.2937253 10.284607 3.1061687 -2.9117968 -1.7170453 2.0656128 -3.2753763 4.243126 2.048765 -1.1256036 1.4046953 -10.723484 -10.640295 4.274002 -2.7892854 -4.4118514 6.724012 5.021684 -9.342631 1.04935 9.004951 9.735469 9.966364 -2.147215 -10.126768 0.6912488 5.9045877 -7.3554616 3.5870888 -11.443987 -2.736526 -3.2024252 -7.7169423 7.2490783 -11.383361 -2.751215 -3.250339 -1.3839008 0.8598051 4.910481 5.7658243 -1.7968793 0.949053 11.319355 15.94364 -6.7209296 0.43322933 2.924956 -6.4173627 -3.09412 -12.123466 -3.894099 -6.793331 7.7793293 3.2989855 -4.8506355 2.0544636 -2.0888314 2.4418888 -0.75233763 2.149479 -2.1670754 14.136711 -6.071226 2.2821999 -10.1261425 2.3150492 1.7861364 1.0782135 6.3921766	Difloxacin is a quinolone that is pefloxacin in which the ethyl group at position 1 of the quinolone has been replaced by a p-fluorophenyl group. A broad-spectrum antibiotic effective against both Gram-positive and Gram-negative bacteria, it is used (usually as the monohydrochloride salt) for the treatment of bacterial infections in dogs. It has a role as an antibacterial drug and a Mycoplasma genitalium metabolite. It is a quinolone, a N-alkylpiperazine, a N-arylpiperazine, a quinolone antibiotic, a fluoroquinolone antibiotic, a member of monofluorobenzenes and a monocarboxylic acid.
71306335	7.1400375 6.5217743 -0.6582588 -1.5723504 -4.223763 -7.7373343 -6.189487 -1.1348512 4.813092 10.249278 6.433913 -5.175267 -4.344964 12.120465 1.9705517 2.674067 14.783996 -3.0738606 -14.395731 8.9393015 -7.3597193 -11.949739 -11.056101 -0.9176315 -12.407072 3.6802418 0.7704488 15.964035 0.584152 -6.7966614 2.377631 1.984571 -0.20018789 8.453424 16.522036 -2.9133706 -2.6777844 7.036547 -5.108106 -2.3769288 -8.785059 3.6342604 11.895328 -0.46324536 -1.2729918 -4.1148996 2.7892208 -0.18164703 -2.0393937 9.473091 5.4379897 -8.1785965 8.462147 -3.2968647 5.160653 7.9497433 -2.279482 9.737195 -3.712929 0.14784545 8.393857 -7.1707883 -2.9463553 15.982509 -5.38492 -5.1462765 2.1775918 6.837599 3.1879184 -7.747894 -8.342878 5.612598 -7.049275 0.42191762 6.663212 -6.7303133 -5.0159583 11.4819145 3.9120505 4.5167093 -5.6352296 -1.998299 -0.5879499 9.502565 2.2497554 -9.0138445 8.646589 -5.515556 14.336253 -6.129885 5.974692 -1.2055856 -4.3631377 2.7431996 -4.5328307 5.4933743 -1.6282685 0.9379981 -4.074804 -4.544086 3.9139633 -10.205611 -11.295538 0.4230959 12.331301 6.9331207 -8.014213 -8.2797165 -8.15324 11.122884 -9.439384 3.9384263 10.421451 -1.5096657 13.2174425 -10.682451 -0.9772169 0.43391296 8.595248 8.745476 3.5388727 4.6800613 -8.828538 -3.4020455 10.848886 -15.680736 14.217875 4.5667706 -7.9137826 10.810375 2.1539395 3.1822913 -13.819024 7.84891 13.890737 2.928568 8.828586 2.9309359 9.954843 10.632202 -7.1007314 0.6081885 2.7548923 5.5835843 3.3040762 -2.7756696 -9.499707 11.318441 -9.044774 1.9268453 -2.2292583 1.1466845 -8.23291 1.9277776 5.103972 -2.355013 11.401906 6.253361 9.842575 -5.8449183 -12.005026 0.28653878 -10.362094 -3.4591062 -13.0969515 -3.0783417 16.817928 5.06247 -9.048759 -3.2282324 -0.45915166 4.9440436 2.9463532 -0.063446686 -4.0350847 -3.0115936 1.1549301 12.070168 -1.3522271 4.648081 -5.9346914 5.9774575 -9.141509 1.3036188 6.7448397 -2.1749742 -0.40692088 -3.7678301 4.009925 2.378088 10.916294 7.7835693 4.005916 -6.2127857 4.07732 5.484894 7.273916 -0.2586785 3.6091342 5.578265 7.111909 2.9049563 7.510956 9.972381 7.8884845 5.6918416 2.4481504 -1.064043 0.68006504 8.352791 1.8517768 -1.9700232 -7.7377634 -8.64048 2.4089367 5.3843184 2.2633846 -4.756285 -1.9415361 -0.53256845 5.9682345 -9.982571 -2.9596999 1.3901889 -0.53457314 -10.457349 -7.625569 -0.31824756 1.4803289 7.4483285 -0.88186425 -2.1390789 6.693853 2.5132825 0.0061813295 4.2344007 6.4339657 3.3457818 -4.4831767 -9.226518 -6.061369 -4.251147 -6.307192 2.8475733 -4.3886113 -1.8455199 -0.33945453 4.7930455 -3.0640893 -7.6919146 4.8588414 1.3761711 -3.7813168 4.612598 2.298199 10.583162 6.491065 -9.453886 -1.3285 2.9327013 -10.439198 2.613956 -5.1298075 -0.4457033 -7.24363 -7.332923 1.7961767 -4.5150824 8.734526 -0.57350767 -2.5678177 -1.573661 -4.7337465 4.7989063 13.354106 0.9919323 -1.9342569 -4.605441 -3.8274772 -6.30299 -9.204053 -6.6090865 1.053082 1.9530324 0.056004927 -12.153181 -16.71181 -2.9646814 13.423141 4.874897 1.2007871 -6.2254934 18.036514 0.44002387 -2.9017515 -14.431284 3.0113497 -4.446355 3.3373585 6.58583	Esculeogenin A is a sapogenin that is spirosolane substituted by hydroxy groups at positions 3, 23 and 27 (the 3beta,5alpha,22alpha,23S,25S stereoisomer). It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an azaspiro compound, a 3beta-hydroxy steroid, an oxaspiro compound and a sapogenin.
134595	4.797315 4.6776114 -2.9350944 -1.1912378 -2.9086702 -13.348902 -7.3467965 -0.36729372 4.183491 10.594088 9.358799 -6.884295 -3.6256986 11.411858 6.350842 -1.4111774 9.118261 -3.797082 -13.54427 10.833061 -10.953143 -10.620051 -10.143327 -2.9049597 -9.639312 0.15988179 -0.21376358 16.912785 -5.834709 -4.8123813 -1.5961232 3.1284876 -1.9434111 8.930135 10.25151 2.6325097 -3.9101152 8.103659 -6.778992 -1.2701797 -6.730394 4.79907 14.636005 3.6297586 -2.3942654 -4.082703 6.683992 -5.013799 -5.2596655 10.450326 6.3512077 -2.5099623 10.069959 0.78320855 2.6514297 10.026845 -3.492421 8.568162 -3.330262 -1.5236875 8.566896 -7.3093767 -4.5314946 10.074296 -8.9223175 -1.2203207 2.3973322 3.4885724 5.0322676 -1.7977225 -2.135718 1.7046751 -3.0162523 -0.9006793 3.471582 -9.139064 -7.136284 13.600533 6.863787 9.1189575 -1.647781 -4.919103 -1.0127927 8.995302 2.6606443 -8.451437 0.65012425 -1.33985 14.611592 -4.94282 4.117326 -2.2716293 -6.45136 5.8417654 -1.7897788 4.757814 4.2335954 -3.2516375 -4.7319827 0.43110567 -3.6520262 -8.104692 -12.109182 1.6665653 5.8692355 3.775212 -10.551616 -11.902851 -4.309149 8.267521 -15.559581 2.9076414 6.730203 -0.80295223 7.502779 -4.906216 0.33124602 1.9052912 3.358283 12.166842 6.6800094 3.4162803 -6.7355423 -8.446409 11.27895 -12.081542 14.258933 2.718472 -5.111566 10.407922 5.373825 0.13586502 -8.588846 6.8884344 8.700675 3.1540046 10.437559 1.885606 9.06589 8.687743 -9.356331 0.5160418 0.6157191 3.274264 7.147324 -6.1846876 -8.419448 8.679164 -4.598222 0.99331445 0.36616933 -5.4120917 0.40352452 -2.3636823 5.4717183 0.9468307 7.927807 4.0295815 8.91549 -2.1258156 -9.463977 2.0495808 -10.869449 -0.5275205 -11.12252 -3.493542 11.784031 0.8625032 -8.192419 -3.2603314 4.8216085 5.517446 4.1042814 1.3730416 -2.8896744 -0.46747756 4.725521 12.885638 -2.1529038 1.9919279 -3.789652 13.10075 -8.982024 -0.02732943 7.4152293 2.9199758 -0.7495929 -0.2560495 3.639876 3.3353467 10.159861 9.651302 9.024675 -2.7028837 1.6831278 -0.8275377 10.596752 1.398159 0.40836778 2.16263 -0.15892415 -6.2885323 11.594909 10.879928 7.378137 9.083352 1.5268124 2.0216913 1.9982712 10.811461 -2.9629726 -2.6282117 -7.3590713 -6.071757 3.9981606 4.3243904 0.8070698 -7.537166 -2.962077 -0.36708295 2.0828972 -4.4470897 -7.802042 2.2710123 1.6756693 -10.461514 -3.508059 5.0998015 1.9524912 8.057953 -0.74147856 3.1728787 5.9587464 -0.59861124 1.4692305 4.1304584 7.6769204 1.3895526 -6.186462 -9.170781 -4.940919 -2.8751152 -3.4700365 2.8123522 -6.688292 -0.5196914 3.9972687 2.5156279 -3.19884 -6.388609 1.5448508 4.0217547 -1.2801628 1.7202504 -2.545184 7.202639 6.1205873 -7.28593 1.928433 1.5360613 -5.4855847 0.34554845 -1.9416757 -0.6515289 -6.312446 -9.274525 1.2819014 -1.0128675 4.1359034 0.5503106 -2.4374077 -2.2459426 -4.643938 11.44022 12.942899 -1.5257769 -2.8175027 -5.963856 1.7216331 -8.01735 -12.130183 -5.004765 -0.57693505 4.6322827 6.1748705 -12.268407 -7.2821827 -2.2105103 14.582043 5.480993 7.653254 -5.7953334 16.57541 -1.3100429 -3.35162 -11.623655 0.1513357 -3.600443 6.5931125 6.720641	21-hydroxypregnenolone disulfate is a steroid sulfate that is 21-hydroxypregnenolone in which both hydroxy hydrogens have been replaced by sulfo groups. It has a role as a human blood serum metabolite. It is a steroid sulfate and a 20-oxo steroid. It derives from a 21-hydroxypregnenolone. It is a conjugate acid of a 21-hydroxypregnenolone disulfate anion and a 21-hydroxypregnenolone disulfate(2-).
53356736	3.739014 20.398527 7.7482524 -15.73389 4.4070544 -32.767876 -3.5543447 12.146572 -0.2827498 9.080045 12.143325 -25.696865 -8.44909 3.32852 0.17075609 -8.043524 -0.6652472 2.3621624 -43.14969 11.075333 -21.510149 -23.356768 -9.733049 -31.49801 -16.11501 20.38078 4.597847 21.05338 -10.420819 -17.43417 4.5589895 -10.858625 0.100550145 21.443275 30.661148 13.004957 -14.302788 36.31614 -6.4001045 15.691554 -17.990055 -15.978559 -6.046348 -5.1808224 -24.70445 1.0857106 -5.5281177 13.876445 -3.5084248 32.7953 23.405785 6.028253 19.54673 11.84385 26.299974 -14.04692 2.7387674 8.04816 -4.0829296 -9.369351 0.19765651 -31.418648 8.847767 32.4525 5.7871113 0.95954525 3.234583 1.1645284 1.9175885 -9.500766 0.2293185 2.9168603 -19.281445 17.18709 -4.948332 -2.728041 -17.504826 20.948593 1.9711597 6.4782605 -22.585056 -13.010838 -2.3928921 16.577301 8.417143 -5.809682 19.822403 10.678073 32.96424 -13.236127 3.9822001 7.4664536 9.927594 -0.48313227 2.3437543 -1.8774303 11.399875 2.629809 9.8826065 13.659929 21.76527 11.669799 -23.62812 -4.806345 -6.384588 9.229026 0.5370954 10.775373 8.511611 21.948122 -17.961494 12.509545 -12.529852 -4.3960137 18.339994 -12.098993 -8.519386 13.174637 23.34791 26.331127 31.59711 12.268287 -31.453949 -3.5303767 11.99664 -43.493263 29.030964 32.172558 -10.6842785 19.398417 23.998137 -6.699739 -19.552723 22.320976 35.851265 -4.0222507 13.979024 0.97858757 41.67754 7.9115596 -20.853962 1.2985394 5.240978 14.189266 43.768196 -36.640324 -16.275331 35.465492 -27.268732 5.3843985 17.204636 3.6846979 -25.08358 10.06806 -10.055504 13.757938 30.755875 30.635265 45.49967 -6.217356 -33.892475 5.638152 -20.926775 -15.963095 20.08899 0.5868126 41.043945 21.052162 -17.4199 14.205494 14.530743 31.424131 5.211256 -3.016344 -8.985794 -0.13483001 41.076843 24.148924 -28.117815 -30.486032 -8.595585 3.500585 -20.08563 4.617407 16.992382 5.0953608 2.79435 -7.480687 16.093147 17.614855 11.392782 31.707983 -3.2607572 1.4568701 0.26825833 11.672506 3.3338227 14.816992 8.608203 2.4259176 -12.248835 -2.045084 14.142491 17.915077 12.032286 -14.950086 -1.7371771 2.487233 3.6317465 10.24362 -1.1977413 -4.5166583 2.5886018 -17.249523 -6.201673 8.180918 -18.10389 0.512419 24.347265 -14.975719 -10.412855 6.653081 -7.978384 17.79322 -39.323395 -7.0487986 -19.82404 3.2305913 -10.397653 20.538412 0.73252475 7.518934 -10.791179 -4.6243606 0.8685446 -2.185389 32.430954 0.5604883 -20.041378 -2.9034672 -5.0591316 -8.650854 6.542353 -7.2586575 20.55096 9.689213 2.4984949 -13.227159 -9.491883 12.9632 15.956809 1.7744169 -7.0706306 14.159736 8.537581 2.4662895 10.488578 -29.074446 -18.98198 -0.6289938 -1.9740078 -16.108538 0.8363185 -9.316147 14.14515 -2.6386058 9.846057 -9.143604 25.09389 -10.270644 -7.352813 -6.7940726 -0.58389366 1.3466828 20.198223 36.66922 -10.921818 -18.684889 20.204506 -2.1174552 -6.11378 -7.154959 -5.634086 -3.5533419 29.951084 -0.8141874 -3.2210124 -4.694216 23.310205 13.682414 19.46003 -1.8556957 29.966383 -6.6976757 8.180754 -29.66775 5.6438975 -3.0336769 18.130129 14.5440445	Man-1-2-Ins-1-P-Cer(t20:0/2,3-OH-24:0) is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t20:0/2,3-OH-24:0).
11101	0.7782517 5.8352203 -0.45560113 -1.582549 0.3081114 -4.961007 -4.410801 2.8253264 -2.4527144 2.530512 5.7860084 -3.2651355 1.1994244 3.439841 1.6261358 -1.8716671 0.57462597 0.7083097 -4.7986035 2.5330808 -3.6032467 -2.454542 -0.7757956 -3.0353076 -2.5515876 -0.8629971 -0.096904434 3.4981084 -1.294303 -2.6512144 -2.1762617 -1.8332652 1.3065374 0.8287823 1.2698884 4.49795 2.0497613 2.3950238 0.1701676 1.9214321 -2.157237 -1.4437822 0.8476643 -0.7611142 -1.2043319 1.4661527 5.0493093 -2.6151853 -2.2474039 -0.6330808 4.954081 -0.49362785 1.851572 2.0815225 -0.47068787 -1.2181523 -1.1443963 -2.2111785 -3.882501 0.82056314 0.84776944 0.9578332 0.010400973 -0.12228313 -0.13582301 3.0704467 0.7949835 1.5799261 0.042225704 -0.7696903 0.7139144 -0.24599057 -0.046417907 1.0215883 -1.0938691 -1.7801088 -1.7610414 2.8885581 5.0358214 2.2460213 0.41488528 -4.02272 -7.420778e-05 -0.19438711 -0.5764252 -2.3572369 -0.652156 -0.7879198 2.0570235 0.63516146 -0.62739813 -1.7015355 0.30524117 0.76333964 -1.0885292 0.86471045 1.4046986 -1.7492366 -3.2110605 -0.21915121 -1.2320446 -0.44746152 -2.010994 -1.4774685 -1.4315639 -0.08071464 0.5654553 -3.1498725 3.614617 -0.79370326 -3.7669127 -1.9716084 -2.0073824 -1.1895729 1.5344456 -1.4393811 -1.1155885 0.6461181 0.5103411 3.233563 2.325203 -0.4500883 -2.6863453 -3.6878326 4.629941 -3.373077 2.8727589 2.742549 -0.33663505 -0.18071337 0.52896094 -2.2014465 -3.6919785 1.1287936 0.9130022 2.2917583 0.21141605 -5.9694376 1.71679 2.1933544 1.5498344 -0.011381298 -0.45755488 3.0223122 5.49253 -1.998269 -0.1745919 3.6782928 -1.8502367 -0.35662842 4.4068 -2.9308596 -5.294857 -1.3375522 0.53611195 0.15333904 1.5756104 -0.54649997 0.20347027 -1.66692 -1.852124 1.4097004 -2.4234471 -0.3665025 2.6476996 -1.0728287 4.238206 2.7828586 -3.116095 -3.5807111 1.0691904 1.3183192 3.2016897 -2.692847 2.9108298 -1.2029383 4.722424 0.437631 -2.7753057 0.31866002 3.1988103 -0.5458528 -3.7199094 -1.6063689 0.39052546 0.53177273 -4.475299 1.6213734 -0.68076444 -1.124283 3.734102 1.2715125 -0.4064568 -1.7256585 -4.8872285 -0.54002 1.725146 -0.9713974 -0.980298 -0.26098725 -1.783851 -4.8027315 1.9511639 1.7317747 0.8628111 0.7758342 1.3752722 -1.4177845 4.0379634 2.8643296 -1.5076036 4.2966404 0.75513566 1.6360731 1.7195807 -2.1429067 -0.033235252 0.056990135 -0.6303271 -1.7361242 0.86530405 -2.1062744 -3.3585012 -1.8555539 -1.4470291 -0.19736913 6.0675793 -3.2738278 1.3279197 -3.0902522 0.4731756 5.070851 2.0479236 0.056830697 0.30242693 -0.62437487 -3.3197036 0.11968013 1.2471907 0.31145263 0.4183521 -3.6369946 -1.9675438 0.3061846 0.85571617 -0.5796421 2.4720821 1.042633 -3.1944106 3.1204169 0.060496412 4.7123837 4.2108617 -1.9591036 -3.6552925 -2.6403434 3.4388297 -3.3034625 0.813328 -4.3680577 0.73936707 -2.3305929 -1.5214523 0.63437307 -3.8461452 -0.8023466 0.17532864 1.7226493 2.1179173 3.094425 1.6224988 -0.06958903 2.947425 5.123372 5.373868 -2.2384977 4.0548472 2.2998722 1.2402389 -0.9014193 -5.6407557 -2.9473135 -4.02647 3.2475245 2.659648 -1.3074056 2.3186386 -0.6088064 1.6656324 0.16962737 2.9768476 1.8674796 2.2754989 -1.9139929 3.101686 0.27703655 -0.22660427 0.24478805 1.4574924 1.3583629	2-nitrobenzaldehyde is benzaldehyde substituted at the ortho-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes.
5280490	6.9297204 5.7283363 -0.019598879 -5.4842525 -6.2272906 -3.6014698 -8.094655 0.7398815 -6.3321137 7.8216033 14.943948 -6.6610456 6.7175946 9.225052 4.575177 -5.6075897 9.759081 -0.34453446 -9.517561 3.0484798 -0.4927774 -6.3051624 -4.16253 -4.9869013 -7.990069 0.9044571 6.5165687 16.015165 -2.48987 -8.531614 -1.0700239 1.5004735 -2.2575126 4.228641 12.807019 4.47444 3.9642274 -0.20692106 1.288551 1.1848743 1.155604 0.08196758 5.301105 -4.7332325 -0.16529033 3.9395533 0.90186936 -3.3714812 -0.7184834 -1.9586505 7.529239 -0.69918555 -0.23364756 2.2041728 -0.3595227 3.067525 -3.4981697 2.9023438 0.68872136 -1.5915964 5.2542825 -0.76805854 -2.9867122 7.085721 -2.684827 2.815539 2.2431724 3.4135187 4.111651 -7.815934 5.7095304 -0.09051345 -9.486204 -2.7200673 -1.8983313 -2.578774 -6.6829023 8.5751 6.2684007 6.0826273 -3.7599823 -1.5369815 -0.32861996 9.119415 0.79971 -2.3459258 -5.50433 -6.0535583 8.500389 -3.9419112 0.60745853 -0.47954062 3.6092815 2.9274049 -1.4277539 3.1086235 0.29943413 -0.01455147 -4.572694 0.2176228 4.3213444 -8.617798 -4.808586 -0.6133113 -0.816201 4.656223 -3.0908027 -4.032815 2.0329645 2.8625674 -3.6293 3.6097147 -8.1648 -7.326867 2.007795 -4.781623 -3.2752101 4.398245 3.994354 9.861421 5.273144 -0.55650556 7.2626925 -0.68790483 6.1563344 -11.534432 8.052586 3.2528589 -2.0727499 6.259691 1.2288951 -1.2289746 -10.0044155 2.8408709 5.4962683 -0.2384628 0.21752077 -1.5180858 11.381494 9.356235 -1.1631866 0.472536 0.61615336 4.8267407 3.4956553 -14.189271 -7.260407 5.542176 -2.8068974 -4.2573075 -6.2505155 -1.3952799 -8.507909 3.7152686 5.80925 -5.3800006 -2.4638767 5.1547265 8.076037 -5.523511 -5.048905 6.871383 -0.2735686 -4.4468803 0.83205724 2.1028051 2.1196988 8.461298 -4.2089524 -1.6908271 -0.19222446 9.70655 -1.3230752 4.275023 -4.440726 0.16047518 2.9556212 4.4200845 -1.3601589 0.055609208 1.5955976 -0.48972955 -8.153827 -1.5500257 0.27461845 -1.0396651 -8.76444 2.3764465 -2.9100022 -0.09057541 5.3347063 6.2678 5.63113 -4.1684604 5.6425447 4.1400294 8.419787 -5.234166 4.750285 3.9419663 4.565029 2.2549412 1.463296 3.9928546 -1.8782039 -0.15834914 4.0391836 -4.6300144 5.5125027 -1.3473413 -0.90420103 3.5742316 3.8700109 -2.6805863 5.2279825 -3.41103 2.728238 -4.956215 0.76190853 2.1257658 3.5442703 3.4758945 -6.6131897 0.008441582 -3.2161903 2.463899 0.11679447 0.2764409 1.1318624 4.3921747 -0.38039094 3.6651528 2.2159073 -5.052537 1.4183403 -2.984971 -2.0028803 -5.4306426 -3.791477 -9.002597 -4.23742 0.047748223 -2.4902556 -2.0939748 -3.4867685 4.106494 -1.9522809 3.692788 -4.170979 3.1405692 1.3255628 3.1435099 1.3274199 0.5193789 -0.018465592 -1.0978756 5.292677 -0.22291382 -0.42290294 -4.4728875 -2.4651294 -2.7027016 -7.1342754 -1.1000261 -6.1575 4.1706214 6.236612 1.8436816 4.4436193 -1.0202975 -2.074394 -3.4841511 0.5173878 6.2417307 -3.8812113 1.0982115 -0.088840336 6.6237535 1.2549665 -2.7501955 -11.428778 6.9955435 -3.2382119 0.5866006 1.0060091 0.53108704 -3.0199165 1.1061429 5.0871525 6.9797606 2.826301 2.5805705 2.5811415 2.4814541 -3.5261128 -4.503401 -0.42152998 2.1310306 1.4223346 3.0598238	11-cis-retinal is a retinal having 2E,4Z,6E,8E-double bond geometry. It has a role as a chromophore, a human metabolite and a mouse metabolite.
6971070	-0.15138936 2.7333922 0.2796925 -2.735335 -0.23581184 -5.618048 -1.5003809 2.8919063 -3.036613 2.3055258 2.7652767 -3.834011 1.5794535 1.283945 1.2532647 -2.1047845 0.65499943 0.864986 -4.062225 1.9209237 -3.5246398 -4.0140443 -0.77829593 -5.4058156 0.6978811 0.6325615 1.2161105 3.9752536 -2.3607576 -3.0110037 -2.3789406 -2.8961468 1.8640679 1.3847089 -0.34482718 2.8942542 0.8600891 2.0027013 0.2875098 4.1344132 -2.611464 0.997716 2.277955 -1.6668277 -2.204831 -0.3346864 3.3957264 -1.0492392 -2.008642 2.074101 4.8933077 1.226318 2.005497 2.959001 0.4833989 0.30568272 -1.298454 -3.422427 -1.3569956 0.49331883 -0.7964895 -1.0773501 -0.85037905 0.05298464 -1.594532 1.6318843 0.5239945 -0.14934148 -0.0020204466 1.481596 1.6590099 2.1828685 -1.9300681 0.3196091 -1.7741617 -2.4311466 -3.2462566 1.3796005 2.0559764 2.8224103 -0.1418315 -4.2033157 -0.07118343 -0.37053865 0.8492409 -1.253711 0.18097231 0.8856448 2.1476996 -0.7392138 -0.16356531 -1.8396169 -0.28248113 1.7593759 -0.42794308 0.769186 1.3116305 -0.9169479 -4.883428 -1.0365801 0.4676184 -2.3983145 -3.8560126 -2.8599496 1.2203995 -0.40332347 -0.88660365 -2.8262465 1.3432726 1.7588243 -1.5898125 -2.2754362 -3.3513203 -0.5201062 3.6001503 -1.3552849 4.0719123 0.14973494 0.98373437 2.7880673 1.0359058 -1.204235 -3.225066 -1.735038 2.9884171 -3.2626498 2.6921136 5.032664 0.6954481 0.7704264 3.5798829 0.6258341 -4.470329 1.0843383 3.2555034 2.1764827 -0.71615726 -1.8901219 4.164828 1.3036382 -0.48426288 -0.18405648 -0.7953853 3.683367 6.6633453 -5.284542 -0.21504053 1.5351431 -2.0619826 1.5466497 4.1830673 -2.112543 -5.950519 -0.57862973 -0.93952775 1.2205374 4.1036158 0.77679837 1.4747379 -2.9612885 -3.5112607 0.5098984 -1.0440226 -2.916043 2.7424915 -3.471682 6.6792026 2.311465 -2.6398478 -1.1200029 -0.24112414 1.0538218 3.9492576 0.014426483 1.698006 -1.6355652 3.608763 1.4359195 -2.496453 -1.7776474 5.569333 -0.9580736 -4.4406986 -0.38846508 2.096049 -0.3239294 -4.5263524 1.354201 -0.66256166 1.0950532 5.1740384 1.0939922 1.1247642 -1.0385616 -4.4076395 0.36345252 2.6387036 0.8938722 -0.3866338 -1.6540525 -2.9717026 -5.2351484 1.0531032 2.5270655 -0.32045758 -0.9025948 1.6898736 -0.11545357 4.274676 2.9699497 -0.1201676 2.6321125 1.480043 -0.04191804 3.5998707 0.09468347 -3.8982408 -0.4348966 1.4144973 -1.6511668 1.3000636 -2.119423 -4.5505977 0.28393033 -5.5502777 0.89182466 3.0612464 0.007073723 -1.8102462 -1.2003446 1.5861232 4.9469447 -0.8593955 -1.7230488 -0.7112037 0.005680412 0.3097963 -0.83006537 0.031947073 -0.70820785 1.5911261 -1.3574942 -1.7170581 -0.15949246 0.7668405 -3.5349436 0.9083115 0.7483098 -2.4497607 1.0695378 2.527712 3.791767 -0.5055217 0.5117405 -2.6135623 0.0538633 2.8507128 -2.6883597 0.2710223 -3.8735194 0.15826866 -3.905263 -2.2379546 0.49184516 -3.7662587 -0.1780057 -0.3263868 0.723772 1.310235 0.7216605 -0.150915 0.85685766 1.6803279 5.8949904 4.934849 -2.3640766 1.6045859 1.536778 -1.420796 -0.15589714 -3.7639005 -2.9082036 -2.2061644 1.7134179 2.3514137 -1.8651888 2.8958244 0.22670895 2.8633726 -0.14734748 4.5538836 0.39182726 3.0653698 -1.4759527 0.43612465 -2.7497802 1.7296311 -0.62417823 2.7081363 2.3714283	3-(4-hydroxyphenyl)pyruvate is a 2-oxo monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)pyruvic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a pyruvate. It is a conjugate base of a (4-hydroxyphenyl)pyruvic acid.
135563701	-8.340069 52.34823 23.972157 -27.453194 -6.9328675 -105.801636 -0.52624094 7.8618684 34.948517 28.804611 22.186626 -37.75056 -37.972305 16.385233 17.949665 -15.115155 26.622894 -27.393806 -129.89175 57.490356 -42.602623 -89.22849 -56.797688 -53.151077 -43.695045 29.315271 25.700876 51.994263 -7.265344 -46.993126 17.691164 -32.943607 4.58494 58.866074 89.94121 21.82494 -33.170975 76.33023 -1.7206287 17.763117 -55.547325 5.908966 -0.18943307 -3.782536 -38.686897 -0.075515255 -9.896249 44.312817 -20.211391 108.01507 55.918003 -4.2266216 58.7476 25.616213 74.56787 -5.930237 -6.529863 57.666546 -15.359415 -22.572975 25.152832 -60.32766 16.697067 64.33617 -23.677505 -3.1060112 34.05395 12.321323 6.5177083 -36.153076 4.2110996 23.180134 -65.96224 24.952038 -7.676259 -23.390078 -80.778015 62.00827 5.92383 23.201437 -64.8444 -41.561584 -20.846012 33.313232 36.62106 -23.801807 44.876793 23.320036 71.021675 -21.841682 1.5583516 6.672782 8.019707 20.726791 -8.21344 -4.91688 41.03022 10.054806 -3.1060848 -4.7056246 60.821087 1.1432275 -76.744865 -15.912838 24.553337 20.989317 -17.781647 14.031508 11.464461 49.411404 -46.07628 26.046164 -8.987834 -12.618921 74.81513 -46.28139 -31.747623 40.08921 60.644844 58.97997 59.393646 27.164335 -66.84626 -16.69256 49.37127 -115.30506 89.060005 72.83279 -56.487984 52.918465 23.725641 17.362324 -80.758835 86.661804 116.95219 4.255664 21.990757 -10.779327 117.98587 61.21912 -48.517616 -3.230244 17.925877 40.18025 123.241135 -85.19104 -44.696518 98.66469 -70.82903 9.90514 33.711895 25.00141 -67.8493 27.962261 1.195079 30.99848 99.27825 74.52181 122.51156 -26.754272 -107.93877 2.5146143 -54.316338 -20.840963 39.14524 -12.762879 141.55742 49.14107 -66.42409 18.529081 40.21494 70.6109 40.810326 -14.691948 -25.949963 2.3849368 109.96567 85.63324 -46.631466 -43.615818 -43.09317 6.441356 -64.2113 17.53569 26.382635 2.5145597 3.9599645 -28.786652 35.491276 18.790905 44.766502 55.083973 11.956223 18.508278 8.086747 39.404755 26.031998 21.127815 25.559013 9.549219 -9.6964035 -1.4197354 35.81183 69.19405 32.45326 -21.150911 -0.6874399 -2.9180534 4.150554 36.168205 11.932753 -13.277626 -22.401196 -33.171154 -14.125392 39.18808 -28.841974 -9.650702 47.26388 -29.168709 -11.233954 18.7527 -19.199903 61.0235 -69.497826 -33.66206 -55.50121 30.190159 -3.2621412 49.580032 3.3893738 18.639326 -3.8879707 -9.238731 4.1709094 -0.6653025 66.02797 0.7153067 -83.08272 -40.35583 -7.3993673 -7.094512 4.4953847 -21.41859 51.550373 11.655531 2.1229844 -35.225025 -26.620106 12.765219 39.876686 17.554663 -27.588102 35.216534 28.140253 22.5682 21.997425 -75.44022 -39.14865 8.649268 -23.16869 -47.464417 9.597668 -14.095477 21.614922 -17.593132 40.242157 16.466606 69.62234 -30.2502 -1.4805539 -0.23287326 -1.036102 12.299698 78.49815 90.34166 -20.36182 -37.355415 42.80218 22.5591 -13.727676 -1.7488259 8.8342495 4.000948 69.897484 -30.761621 -28.795393 -12.128216 72.45583 22.887293 52.782345 -34.4519 103.682076 -19.609201 20.291838 -95.267586 -8.168715 -18.590141 53.356575 33.49736	GM1-GD1a hybrid ganglioside dimer is a ganglioside derivative derived from a GM1 skeleton linked to a GD1a skeleton through their respective amino nitrogen atoms by an adipoyl (hexanedioyl) group. It derives from a ganglioside GM1 and an alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer.
3787294	1.9556925 3.7183952 2.6773636 -8.314139 3.4545124 -3.6329756 -2.2906027 6.7547283 -6.144067 4.3437366 5.2896795 -8.604985 1.198547 -4.9496355 -1.7835138 -5.325867 -1.830674 4.8675365 -8.850292 -0.39557874 -6.6090326 -5.0795207 -0.67508554 -14.908624 -1.8231654 9.296533 2.0592184 7.682551 -6.4135146 -6.393731 0.8480207 -5.673689 -0.6540264 6.563218 6.1925054 6.2425575 -5.5829844 15.7409725 -2.4964147 8.727248 -3.5549507 -10.041383 -0.16751558 -1.638668 -10.582977 0.09101084 -2.7067823 3.626021 -0.7823719 7.616035 6.500281 4.061573 5.989185 5.6961656 4.6630387 -7.763325 2.8664007 -1.283263 1.4016232 -3.6034236 -2.1877735 -9.943688 2.3283312 11.656167 6.6078095 -0.14327107 -0.89540815 -1.499059 2.277069 -1.869817 -0.7607465 -2.1965 -4.636906 6.4742737 -2.1544042 -0.4609336 -0.22060455 5.456064 0.963359 0.6626502 -7.5462594 -3.230376 -0.52128005 6.846933 2.971999 0.022450134 3.0332873 3.1858304 12.310913 -5.9505057 2.5114326 7.674707 5.686918 -0.054678433 1.3361608 -1.7410426 1.6695285 -0.4325282 5.0331473 8.40555 5.1685963 5.8912063 -5.22951 0.050341535 -8.469191 5.6130295 2.1828723 2.1807523 3.8428025 10.127952 -6.0047197 6.132999 -8.001308 -1.773118 2.0877023 -1.7967601 -1.1218699 4.1426854 4.516423 10.565417 11.720214 3.9764335 -8.114592 -0.7052521 3.427294 -14.006598 7.119864 9.727604 1.7076877 7.10267 12.251853 -7.5467887 -4.108615 5.0957074 6.766272 -2.5485127 4.543486 2.719921 14.888918 -0.36457664 -7.1626883 1.54968 0.9776299 5.9503565 11.171593 -15.346499 -5.918006 11.652199 -8.867631 2.428162 4.4353585 -0.5473679 -5.3801336 3.713625 -6.612662 3.6722033 7.5610523 10.6400175 15.4671335 -1.1796836 -10.831367 1.3100182 -6.976157 -7.9299855 8.81433 0.79507715 6.2989154 9.908805 -5.67149 7.393376 3.750841 8.544228 -1.3985037 0.93068826 -2.5647657 -1.2511634 13.889251 6.0650063 -14.112796 -14.407899 1.9952265 0.85781085 -4.9768186 2.4493098 7.8228536 5.1953635 -1.5296782 0.68469274 4.8082604 9.047286 3.0127723 13.109681 -3.7625456 0.3984536 -1.5985085 1.8378811 0.8379435 7.6097045 5.57669 1.3737223 -7.5501943 -2.2704413 4.261766 5.3823757 0.5747034 -8.817046 1.0149776 1.0650688 -0.2618904 1.4601938 -4.1903152 -0.59337246 5.813878 -9.928536 0.85773784 -0.94503516 -9.162212 -1.5946871 8.270456 -3.7490492 -3.1591728 6.9746523 -5.9209895 5.3784027 -18.07871 2.197439 -4.7513833 1.4903681 -6.4744635 6.8293076 -1.2819983 1.4494286 -7.215991 -5.1516204 0.35105994 1.1655062 11.303895 1.0510713 -3.4394622 2.3304474 -0.1394301 -3.3235517 3.570728 -2.5148764 3.9490988 3.387685 3.8007424 -3.4762104 -4.4318686 7.7425904 7.617313 -1.3133379 -0.8748176 2.034827 0.6412444 -3.802154 6.900149 -8.032994 -7.350821 -5.5427575 1.2666509 -7.2700124 -1.3395426 -4.2785325 6.115511 -0.45770314 1.8696418 -6.0531955 9.0296955 -3.5097923 -5.879732 -3.590939 2.6870263 3.058684 1.5851226 9.9629 -4.800244 -4.7731996 7.0620565 -4.4602757 -6.002132 -1.2689841 -2.8793404 -3.1630301 9.886093 3.3594754 1.7305908 0.11746824 7.137415 5.389248 9.652247 2.0587134 5.870201 1.0518308 3.6577299 -8.821966 6.862278 0.0050956905 5.451058 5.971271	N-(icosanoyl)ethanolamine is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of eicosanoic acid. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It derives from an icosanoic acid.
53477573	4.851286 23.84747 1.9429855 -32.224594 19.839434 5.0658875 -13.385131 15.262876 -15.151091 10.511018 18.613695 -18.742405 -9.4984865 2.4307063 -3.0285542 -22.12762 -1.200069 15.991687 -40.133022 11.003479 -29.555021 -17.58446 -13.270049 -52.44115 -23.423277 19.504824 4.680697 56.35683 -31.326096 -14.823035 -5.726556 -5.495891 -0.08726649 27.988846 27.819593 14.523222 -2.0795379 72.50301 -26.182352 4.6035395 -21.787785 -21.478065 -5.397829 -13.972635 -37.199898 -5.459058 14.593329 -8.08903 -5.8564153 33.92636 33.167942 -7.1144195 16.681463 -2.1395006 7.7943444 -22.361452 0.22588898 -13.1975565 -6.4922094 -19.238293 -9.378883 -19.801384 12.584086 30.902132 16.159159 7.91868 8.41941 -29.020613 15.019678 14.452383 6.4122844 12.537644 -9.690512 24.857815 -20.156963 15.690343 -20.942879 34.758793 7.925151 11.941591 -30.18438 -19.529041 -2.4376142 -9.681467 -1.4102129 -11.293401 2.446755 26.39926 80.285645 -6.3781667 -11.74159 8.334231 9.541164 2.0731716 -13.065365 -13.125854 9.770084 -27.335962 16.18284 29.666893 18.89509 16.061426 -14.963898 -27.004055 -22.081802 8.057762 20.067688 -26.21633 6.7112164 62.262726 -49.18389 6.1373715 -48.925827 16.726185 25.27865 -6.818086 -4.5498047 0.95350677 -1.1747715 52.158615 39.946842 -0.46419203 -44.148155 -8.095452 19.368746 -85.049355 65.80928 35.0971 -3.3681731 36.832825 60.561295 -44.356815 -22.523544 50.861465 31.886326 20.491213 -6.1877456 -0.1922611 56.923775 18.274874 -28.441069 11.382828 0.09001452 18.89875 49.65978 -60.10208 -12.895825 59.170452 -45.91314 11.773698 28.932037 16.774624 -2.7424846 -1.245511 -28.991024 26.898548 35.42361 44.4443 52.408024 -16.436136 -44.751747 -10.81275 -38.20901 -23.384956 47.346806 -14.179712 31.461987 25.683832 -35.096184 29.912668 35.806633 28.148247 12.386673 -27.28153 -1.0057718 -23.629234 63.838722 22.309599 -43.58959 -50.66786 10.604281 -0.041241057 -25.159767 -8.761433 17.614862 24.46591 -6.1940346 17.107775 8.6447115 15.625047 23.526121 39.556248 -9.853432 4.7774 -16.551632 -7.989677 -5.0918946 19.426847 7.691738 8.349513 -48.508057 -14.5238695 10.996012 29.161432 14.47469 -16.803013 -11.650787 4.768803 -13.093864 23.86209 -32.009613 -19.907106 1.7988434 -41.025547 -0.05188658 13.026602 -27.209738 16.87846 16.217653 8.601459 9.473963 18.458994 -27.824932 6.756011 -66.252 -5.0327725 1.0455866 -3.2429886 -2.1770945 0.646867 0.7452578 17.696953 -17.761513 -22.45354 -0.50654924 12.022582 42.74639 8.89898 -15.409343 8.435246 39.32598 1.2969317 5.161001 -21.328602 23.64548 -7.9420238 23.954056 -7.221021 -14.053144 26.174923 15.385203 7.690095 35.781513 -8.061636 -17.315672 -5.19554 21.280777 -52.56382 -0.37956303 -22.162333 11.914717 -22.68203 -0.39208943 -19.978415 49.49305 -7.9193482 -5.8118277 2.7050796 1.411638 -18.73446 -14.965622 -4.385126 33.2393 2.1671832 50.992977 37.36679 -10.599077 -42.722 9.8605795 3.4379785 -10.621866 -24.887724 -26.492144 -19.612347 45.56325 -1.6230541 13.073018 -11.940972 26.403667 8.214537 5.177589 15.916738 34.11382 -4.813782 48.886433 -29.805786 2.0208786 11.040924 10.95069 25.210125	N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-80-(indol-3-yl)-77-oxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73-tetracosaoxa-76-azaoctacontan-1-amide is a polyether that consists of a poly(ethylene glycol) chain with an indol-3-yl-butanamido group at one end and a multifunctionalised alkyl group, in turn containing nitrofuran and amido moieties, at the other. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide.
451388	3.4663768 13.884883 -1.3019918 1.541685 2.4502308 -15.463429 3.5786405 9.195493 11.420793 2.5115628 5.593592 -7.8840923 -3.3436832 13.358128 1.7882849 -3.0433981 6.01329 -1.049245 -21.515898 11.905038 -8.127761 -11.570975 -11.523732 -3.3553398 -9.292711 0.5137849 -1.0755837 8.495432 -2.4983206 -6.9580145 -0.909623 1.882224 4.7921495 7.3179913 13.284846 3.4159923 2.8900528 7.940656 -1.9802065 -3.631066 -5.523771 5.9177814 -2.5528655 -6.8318753 -9.510455 1.858719 4.2412286 0.8833945 1.3123155 3.5118892 11.518162 -4.0235157 5.2974625 6.161808 10.339523 -4.7719493 -3.1661112 -2.7780437 -8.281615 -5.0429673 2.1771724 -3.5820994 5.9841 8.419457 -5.1945167 1.958789 1.0484767 3.999639 4.8015914 -1.361823 2.9271398 4.9972863 -12.177447 4.601235 0.93000525 -0.92001164 -12.567398 8.9451 3.540522 4.1427393 -2.843514 -7.8076353 0.25015086 2.4187875 -3.2955682 -1.3495253 11.022237 3.5892498 7.923369 -7.0260096 -3.4973032 -1.0735769 3.9772274 0.93991905 -5.2846155 0.7528327 10.511913 -1.616243 4.42985 -1.0618345 5.9244275 2.8198628 -12.664622 -1.6564623 3.929147 -1.5370375 3.3545647 -1.5447884 3.7687504 9.726704 -8.839602 -1.8191894 -1.1704576 -0.863031 11.319354 -3.0275018 -1.0430291 -1.5319859 7.999428 5.896973 9.689771 1.1876099 -18.77355 -1.4701574 6.017044 -13.046739 15.996985 7.7728977 -2.6646047 11.4658785 5.2672477 3.7679462 -12.986888 10.915921 20.7697 1.0136595 12.43807 1.4550434 13.833485 13.520992 0.4978359 -2.4214308 -0.3959619 6.7100835 18.527428 -7.6387734 -3.5250924 17.118996 -11.922796 2.1937137 11.0455 2.7853563 -19.687973 -0.13473122 -2.1942732 5.3717003 14.707995 11.234772 11.256292 -6.6903434 -8.012193 1.0712882 -17.788742 -1.4834099 4.273794 -8.368039 21.274313 5.017632 -9.182502 -3.6326022 6.66367 7.499816 9.9126835 -5.20455 -1.9613087 -3.3809617 14.668302 6.3264327 5.5287557 4.8835635 -4.968677 0.29630724 -5.0932684 -1.4340641 6.103724 -2.7117386 2.228745 -3.6901252 0.7412462 -4.8332624 7.654099 6.817941 3.9557397 -1.7405206 -3.6377978 6.9140167 3.1713512 -4.230951 -6.2053 -0.17170939 -5.6748786 -6.339379 7.562999 9.518088 6.558114 4.9297824 -0.31581333 -3.0061214 5.8748403 9.51288 4.6208305 1.6841469 -3.90832 3.459447 -1.852983 4.112809 -0.9049551 6.262415 7.156412 -3.600311 -6.170473 -7.9557796 -3.7475116 4.2919807 -5.230094 -9.722483 -4.826445 -1.6237646 1.7392615 -3.8754132 0.8116285 6.756411 -0.2295165 1.9564005 -5.819552 -2.8160007 8.803857 -2.2282195 -4.960868 -4.3384523 1.4544926 -4.4712505 -4.178554 -2.6312492 7.638619 -2.2941654 0.38390005 -4.0018654 -0.23158565 -1.8898746 4.832506 4.573803 1.3913122 2.3866663 1.3745817 7.181221 -1.1820935 -12.724538 -4.125706 1.1723894 -3.6547709 -3.3271022 -2.681196 0.6944204 1.354303 -3.6152463 4.3757586 -0.7100728 0.96618545 -2.5173266 2.116849 3.920681 4.6691456 -6.3461056 12.187812 7.9326715 0.045920044 -9.37518 1.0110943 2.5457816 2.8496416 -7.284457 -6.7204022 0.43600324 5.3476887 -10.442153 -1.223607 -4.204329 6.3196163 -0.6829487 1.194067 -6.9462895 11.389962 -5.563767 1.2061722 -7.7852426 -5.560291 1.9601859 4.043911 5.878532	TTP is a pyrimidine ribonucleoside 5'-triphosphate in which the pyrimidine element is 5-methyluracil. It is a conjugate acid of a TTP(4-).
5280402	-4.9189806 2.4225516 -2.861938 -1.6366107 1.8160274 -15.161389 -5.4895654 3.8024786 2.2919586 1.5339637 10.765935 -11.591702 -2.4674604 15.348157 11.604389 -3.3781207 4.8400154 -1.7525123 -18.529148 9.567781 -8.577811 -8.525624 -0.33334148 -8.001607 1.8189007 -2.761565 -1.4850451 9.800486 -7.5859385 -1.2419422 -2.6594896 -0.52324677 4.4520397 7.2201138 1.4788575 6.856258 -1.1588676 5.5542903 0.5438561 -4.111074 -1.2423891 2.3737304 0.36349177 -4.682461 0.5904108 -2.7988474 11.424085 -6.105057 1.1516496 13.184037 6.9125156 2.5399625 6.634963 7.369073 -2.5003767 5.5078087 -10.9565 -2.4378216 -4.4202237 -3.4939628 -1.7836894 -3.3817697 -2.8720698 1.1837181 -5.16935 0.11746058 2.082849 2.2844493 0.30789346 5.77067 6.3144436 -3.3555982 0.26413476 1.2119948 -4.7232857 -7.777631 -11.722528 17.094685 12.178498 12.06703 2.7932353 -7.1413383 -0.3478055 1.0791749 1.0435462 -1.818529 -4.313248 -0.46741575 13.454749 -4.3648725 -1.8053166 -8.650122 -3.77805 1.4821905 3.1335514 0.7090054 7.735288 -2.7058077 -6.0970545 3.1793475 -3.9563136 -7.07119 -11.814165 -0.4777846 6.392995 2.285528 -2.3275237 -6.760973 4.5060124 -1.4793179 -12.471827 -0.526534 -0.9656219 -1.8756181 9.019856 -4.228486 1.7737387 -0.01156722 1.7399626 13.977789 8.3289 1.0811034 -9.372499 -8.336355 11.387194 -8.132056 9.759676 4.41328 -6.764226 3.2237065 4.1568317 0.04042061 -7.9891844 3.668178 12.327141 6.239835 2.1586034 -6.970643 4.833013 10.117664 -7.3351336 -2.6398158 -2.7998207 5.003975 17.119532 -6.5766225 -3.9890203 3.0193398 -5.8719363 -0.40585256 12.319218 -6.2222157 -11.093413 0.09681378 -4.5502496 5.3071737 8.725567 0.39457893 1.9752276 -7.6919413 -3.4859586 1.0686753 -5.389595 -0.8930699 10.965375 -4.3223076 14.493329 4.130627 -4.3668814 -5.9330735 4.674182 4.837777 9.612216 -3.733037 0.74314606 0.8516532 8.955769 4.436424 -4.5703993 2.7482612 2.8605113 2.9328916 -11.221658 -2.8077245 5.2003684 0.19139229 -5.1260777 4.141669 1.3066393 2.1426842 8.5517 1.7775772 3.9719555 3.7518826 -7.458618 -3.488862 7.125061 -1.3553692 -3.780122 -4.057269 -1.2533675 -13.669856 6.756761 6.110094 0.193235 2.0021741 -2.860174 -1.3587426 5.6065483 6.1126275 -5.5162864 5.980555 -1.9137623 0.5505273 6.0643444 2.173116 -1.1723549 2.9017315 -3.9532266 -5.3309884 -1.8153617 -8.705322 -9.3117895 -0.64692056 -6.0567055 -5.7662272 8.5982275 0.5111769 4.6599936 -4.050561 4.0956726 14.338958 3.9629955 -0.9720073 -5.458557 -1.4026927 1.1864 2.0875857 -5.604739 -3.979991 1.132167 -7.4663634 -5.213502 0.08531391 1.7413833 -1.0542018 8.10975 -3.8741682 -4.8584366 0.61381066 -0.06712544 8.698896 5.213506 0.89429027 -7.395107 -1.5691466 3.4034941 -9.575052 2.3569338 -7.154456 0.19719018 -7.191617 -2.732625 6.001436 -8.824101 -3.7829316 -0.50392455 2.5423005 0.27309096 8.521893 5.3478937 -5.204817 -1.4284365 16.55186 15.385962 -0.9134861 5.234855 2.992408 6.1749635 -3.7208238 -12.6831255 -8.843084 -7.0471997 10.35091 11.637791 -9.768122 6.8328104 -0.5418804 13.24129 3.921725 5.265518 -2.855767 11.829465 -3.4474351 2.124455 -5.750418 1.1491433 -3.4108982 6.6642475 4.8441124	Quercetin 3,3'-bissulfate is a quercetin bissulfate having sulfo groups at positions 3 and 3'. It is a trihydroxyflavone and a quercetin bissulfate. It is a conjugate acid of a quercetin 3,3'-bissulfate(3-).
21627672	-3.0761614 4.7749863 2.1759367 -1.5207082 1.3350202 -11.80372 -2.7006385 -0.6273349 4.368732 2.554045 2.8579009 -5.8499084 -3.1526873 8.784651 5.228729 -0.6995489 4.1220264 -2.8355024 -15.221592 7.480654 -3.3436296 -7.5847187 -3.5072646 -5.888008 -4.457222 0.7713284 0.18646193 6.804627 -0.71213734 -2.939563 1.3767016 -1.2914587 3.3634448 5.288713 7.4573956 2.3645253 -1.3785353 5.069892 1.2511599 -0.8146771 -5.6901937 2.457574 -0.29557064 -2.2221456 -0.5880314 -3.0370069 3.6088412 0.1918295 0.7195735 11.792338 5.663089 -1.6607287 5.6398606 1.1857989 5.4981637 0.82791144 -3.5866885 1.6365421 -2.8258576 -1.6100688 -1.2816896 -4.5588107 -1.3090376 4.1101804 -1.8250337 -1.5288891 1.3238978 1.5196855 -0.83996123 -1.5710912 1.2018805 2.434738 -3.5081766 3.2610557 -1.0228674 -3.9325416 -9.314383 9.506721 1.7577727 3.948578 -3.036085 -5.0660186 -1.5400205 -0.012701072 2.5673413 -1.0961341 3.5700672 -0.21749143 8.1465845 -3.4469593 -1.53335 -3.0383883 0.7462292 0.72233367 1.4610356 -1.5043714 4.3658853 1.9292072 -2.0201597 -1.342507 4.1277785 -2.9212542 -8.480456 -1.8269383 5.809645 3.4289954 0.34603223 -1.9254682 2.0801842 2.2632976 -4.7579465 0.89870167 -0.38822705 -2.2999666 9.716303 -5.7376676 -0.65603137 1.6908172 4.763068 4.9532323 6.1460004 1.5572457 -7.836099 -1.8925308 5.605295 -12.340595 8.484485 6.0085278 -6.8966603 4.4207554 1.5361148 2.242281 -7.905154 6.4764757 12.791268 4.8050447 1.7769309 -2.2093163 8.428923 7.8974123 -5.8918133 0.33905435 0.80297387 2.621569 14.061968 -7.5996127 -4.45577 7.180949 -8.552277 3.1501272 8.5888195 -0.31394133 -9.542388 2.7513077 -2.0447295 5.437291 10.268965 4.996096 9.003925 -5.468359 -9.6994295 0.6852478 -4.077892 -2.1571138 6.6115527 -2.445941 17.433783 5.0591536 -4.803092 -1.0248513 4.234329 5.1724343 6.278626 -2.1365442 0.32989466 -0.9332683 7.4923635 5.578943 -4.3694725 -0.2256595 -1.9326737 0.08448791 -7.642564 -1.6274583 3.2227993 -2.700526 -0.54402614 -2.2198741 0.759654 0.4074057 5.1286697 1.4988152 1.5752394 1.9445816 -1.9935257 3.6324964 1.8072267 -0.5168441 1.1948221 0.011289671 0.8658867 -3.6708646 3.6362002 7.1325374 2.0547204 -1.0054766 -2.4155855 -0.15979761 2.2536204 5.111386 -0.2390596 1.6097214 -2.8958814 -2.81013 -0.87206894 3.8737032 -2.6523404 3.011955 2.7607162 -4.5781107 1.0066968 -4.948021 -2.8528461 4.202788 -5.1215143 -4.687083 -0.641305 0.123557724 1.811684 -0.77533025 1.8447547 5.440685 1.5391495 -0.6788599 -2.8102975 0.8170671 4.446773 0.44901502 -5.887377 -2.7792404 -1.5832286 -3.1897485 -1.554794 -1.0592984 5.006421 0.05140873 1.6253865 -3.3322566 -1.7467752 0.24674465 1.1711384 3.9706483 -0.78038746 2.27486 1.7173982 3.1697469 0.67610496 -9.482814 -3.0059001 -0.7549531 -3.8687887 -4.7542977 -1.2980119 1.3967326 -1.652611 -2.494399 2.3786364 2.3896396 3.4528909 1.6158834 0.7952014 -0.5020075 0.25038618 3.9519548 11.200466 5.241439 1.5737818 -0.64965886 4.5841975 2.7844546 -3.427365 -4.7470164 -2.7651446 2.456214 7.5927496 -5.310743 0.11177358 -2.0010343 7.9939704 1.8552157 2.036015 -1.1867847 10.944571 -1.4596951 3.7615438 -7.200571 -0.050099783 -2.5171604 4.1264505 4.410612	Vanillyl beta-D-glucopyranoside is a monosaccharide derivative that is vanillyl alcohol attached to a beta-D-glucopyranosyl residue at position 1. It is a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a vanillyl alcohol.
118246	8.686602 7.3144994 -1.190633 -10.1820135 -2.8954616 -9.867191 -8.632307 4.624336 -3.5402925 11.770352 9.972046 -15.008009 0.085421175 7.401035 -0.14116529 -2.621014 6.0535026 1.0682347 -14.511651 5.0814486 -13.906371 -10.630003 -9.194225 -13.653151 -11.764234 9.349396 1.4649765 24.305897 -7.2282877 -10.338219 2.9749017 -2.0361733 -4.288181 10.872882 17.26159 4.761398 -7.804793 16.67488 -9.758581 7.824628 -6.58568 -6.639922 11.1936 -2.2116084 -11.085694 -5.8759685 1.4400774 1.1199054 -1.6283317 12.404946 11.945973 -1.16147 11.014207 3.0297987 6.7967153 -1.3504212 4.0880656 4.061864 -1.0739127 -2.7306905 3.2950604 -18.91159 -1.7912248 23.088554 1.888833 -0.8351313 1.7373323 2.5545778 5.9201837 -5.520442 -6.167174 1.6591662 -10.270038 4.29311 1.9839181 -5.5801754 -3.6310966 15.048539 4.920788 6.6661468 -9.832178 -1.4724077 -0.065780744 14.538936 5.430592 -8.634704 8.2884 -1.7314006 25.248163 -11.444236 5.6284304 4.3543577 2.2666035 0.9396628 -1.707577 5.2508636 -1.0992066 1.4467424 0.8094716 6.6517673 4.6978683 -4.838327 -12.544591 0.64865273 -4.2440286 9.769218 -6.876039 -7.236424 -3.2968016 16.710972 -13.059899 6.886308 -3.820991 -0.91450864 5.8618603 -6.017378 -1.1943051 3.8556547 11.134818 16.660353 14.47422 7.608547 -8.993042 -2.2903585 9.973011 -25.077644 16.621122 14.547081 -3.1003914 13.198921 18.026287 -6.3659887 -12.914802 5.7229385 12.489351 -0.48991448 9.258454 8.005327 20.22255 5.5016894 -13.971333 2.628143 0.24431103 9.321584 10.000446 -20.69803 -10.082837 14.149477 -12.567852 2.378275 -1.5697682 -4.2821684 -12.154559 5.884729 0.08827224 -0.001978958 9.526021 14.572749 19.485544 -3.069894 -15.822241 3.9367912 -12.084142 -12.589496 -5.0598683 -0.8633551 11.994769 10.703026 -8.719541 4.356981 2.5231757 12.811952 -2.0233316 4.3401613 -5.2996507 -5.078033 11.41655 14.630619 -16.490646 -12.878555 0.17096005 9.214706 -9.91362 0.8408517 12.941087 5.2006955 -3.6345193 1.5824854 8.387894 14.214746 8.774983 19.444668 1.8731331 -7.2211914 2.0259664 1.5337249 7.112268 8.326947 7.817601 6.0793996 -2.5670223 -1.2622713 10.69416 11.529106 6.300232 -1.2172147 4.593459 0.20281117 1.7829888 6.7798095 -4.2454247 -5.146753 -1.8658212 -15.134182 0.68665963 2.4862552 -5.3486905 -5.657934 6.4913125 -2.8514779 1.6783875 -0.73310363 -9.750857 4.4161806 -16.827759 -4.722676 -8.759729 2.099025 -7.3450155 14.847177 0.15635507 0.7912927 -0.75034887 -7.161673 4.997107 4.1551056 15.123106 1.3889841 -3.218873 -6.3503604 -8.144996 -3.5293157 1.3857698 -0.23766977 -2.1398633 3.6946378 1.586005 2.3117173 -6.8265767 0.5615264 8.094273 0.17249249 -3.3903384 4.2671704 0.7312566 4.677546 10.872143 -10.294828 -5.1416235 -0.15008676 -4.385087 -2.1231117 -5.8612337 -4.009066 0.67412436 -2.9307153 1.5235121 -9.52363 12.143264 -3.829701 -6.8841476 -7.6365 -3.6718287 9.494448 8.676428 6.249129 -4.5635476 -5.608665 5.9148374 -12.06152 -16.05268 -4.265195 -3.3304536 -0.2551079 9.750479 -3.722323 -9.920364 -2.993376 15.179835 9.453862 11.136925 2.8952427 17.896784 -1.8160477 -1.5694592 -19.218958 6.0131345 -3.7771108 4.3770123 9.651856	Cholesteryl stearate is a cholesterol ester obtained by the formal condensation of the hydroxy group in cholesterol with the carboxy group of stearic acid. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
6993183	0.14439762 1.6017239 1.4810426 -5.205106 -1.7668712 -4.562833 -0.14190772 2.1164505 -2.0602047 0.8721409 3.7873945 -4.411206 0.015073977 -2.0321114 -1.8907309 -2.951562 -2.8155084 -0.38855696 -3.0359724 1.4098649 -6.0161824 -4.273775 -3.2521913 -4.373468 -1.3267328 2.1475415 2.5961256 2.2362766 -1.5199283 -3.98099 0.09808928 -4.6806765 -0.6313968 3.8443685 3.312368 2.4838507 -0.537838 2.1467502 0.17301132 4.957535 -1.2047719 -3.175671 -1.2126724 -0.9185215 -4.020095 0.7580114 0.76799923 1.2161778 -1.7523317 3.8063538 4.9955664 0.51458657 2.0728357 2.5594373 2.7672505 -0.675784 2.9858773 -0.42909414 -1.1450909 -0.6025977 0.1524277 -2.3679228 2.8699057 2.9374309 -2.3305626 2.2676828 2.7579916 0.7655958 1.1302286 -0.21775366 0.017118022 3.4330678 -4.4063907 -1.0625831 -3.4437485 -0.5999006 -3.3216393 -0.0675728 0.210299 4.181787 -3.3703244 -2.3386066 -1.4472277 2.4143157 2.353323 -2.7314076 0.73468184 2.9615626 2.3121097 1.2634754 -1.1572884 1.2307756 -0.8347282 2.0020084 -2.005043 2.4612439 0.88731027 0.7433442 -2.074048 0.62135637 1.4547145 0.45830178 -2.2392642 -1.9521627 -1.4321958 -1.5570447 -1.5709995 -1.3643556 -0.82419777 2.665922 -2.773726 -3.02276 -3.6851406 1.2400535 1.6694524 -0.8243248 1.2634804 1.6033174 1.7375484 2.6971052 3.032956 -0.5604171 -2.5075676 -0.49796027 0.8009839 -3.8052342 5.62481 5.773585 -0.026517656 0.5059231 5.5419602 -0.46231642 -3.9080288 2.5429103 1.4387724 -0.48691362 -0.30079693 -0.38542116 7.0730424 -0.81961834 -1.1121228 -1.0071591 0.8139031 4.436101 4.196988 -5.598132 0.22754928 2.7461774 -2.1576962 0.58502376 -0.24820003 0.41061082 -5.065471 0.67743695 0.7980411 -1.2283859 3.0987458 1.9516835 3.1681237 -1.3334403 -4.619162 1.3119324 -1.2137935 -4.4443617 0.9567514 -4.1393194 3.8140814 2.1987705 -3.796773 1.7856936 -0.48248363 3.6834497 0.07754634 -0.12553322 -0.14867476 -2.5457845 5.1330867 4.0415764 -3.890452 -7.349607 4.0865736 0.67746526 -2.2142758 2.3538103 2.1372566 0.49247476 -2.3752751 1.9644586 1.424932 4.2414317 3.6672037 5.9739017 -0.12325535 -2.734407 -2.8569937 -0.21893893 0.4545212 2.3260794 1.660551 -0.1655454 -3.3797302 -0.061886057 1.424113 3.2812197 -1.4577395 -1.0818892 2.2047923 1.3984538 1.7840583 2.1478834 -0.3576835 -1.2456764 -0.73230517 -0.48306903 0.84377396 1.4704351 -3.5771768 -0.6227047 1.7977079 1.0898404 0.503597 2.3393943 -2.4181793 1.0529034 -5.7717476 0.3230555 -0.68919456 0.7874938 -4.0178266 3.2624674 -0.15837887 2.5967128 -4.0987916 -2.5652173 3.713213 -0.11371508 2.9198477 -0.34714946 0.22098586 1.1729368 2.0110765 1.4123721 0.11143488 -1.5359824 1.8456886 -1.7621562 -1.3707323 1.0015874 -3.1976712 1.859338 3.872273 1.5780673 0.585291 2.1769543 -1.4998921 -0.65605134 3.5958688 -2.8619432 1.7874959 -0.38235337 1.3300781 -2.075831 -0.10351557 0.34144515 1.535082 2.1993237 1.7128602 1.0750039 4.9709954 -1.4768229 -1.265137 -0.4060756 2.3202598 2.9126215 4.445819 -0.9004007 1.5189275 0.77505565 -1.7507784 -1.6460428 -3.0550408 0.7804789 -2.0958996 0.7000284 4.707583 0.35981804 -0.8108333 0.6993967 2.8720675 -0.29617956 7.100102 1.0454352 2.9608958 -3.8737216 -1.2437105 -4.785624 -0.8312089 0.44426572 2.9848814 1.2663649	N-isopropyl-L-glutamine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-isopropyl-L-glutamine; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a N-isopropyl-L-glutamine.
1993	-0.915854 -0.38658756 -0.5782965 -2.0245593 1.1388025 -2.9688544 -0.8876526 -0.45331883 -0.93179494 0.7565851 3.5412796 -3.5135157 0.75838 4.2359285 0.6714659 -1.0489902 -1.8884559 -1.6170208 -7.2162585 0.7428391 -0.30687374 -3.9512568 -0.36695743 -0.9052238 -2.4720225 0.74558306 -0.7919445 5.611499 -0.24900022 -4.4348087 0.7428059 -2.7753491 -1.7570064 1.0148689 3.0305593 3.1281927 -1.5213194 5.025653 1.310781 1.8455945 -0.97479177 0.17966631 -2.2019577 -2.300325 -4.238533 -0.02498758 2.32935 -0.97410095 1.8431168 1.2458673 3.1424513 -1.7613919 2.9629743 -0.8994818 3.5143685 -1.8964199 1.5964743 0.09298643 -0.9752302 -2.6455383 -0.11496484 -2.9181566 2.456338 3.413105 -2.060547 2.3063674 2.0010583 0.012860835 1.0669271 -2.259069 -0.5559881 2.7274523 -3.8006732 1.682904 0.3021586 0.89867675 -4.915578 1.1692573 1.2051258 3.8549178 -1.8506773 1.0015417 -1.5983921 2.6214094 1.1533272 -1.8073473 1.7526989 0.2961278 4.284788 -0.30291313 -3.097227 -0.30571932 2.1101847 0.23501076 -1.4991957 2.1015103 2.505208 1.5366683 0.6946583 0.5183965 1.3101486 -1.1236153 0.016274564 -0.09371686 -4.1394143 0.17343536 -1.7293605 -3.4728184 1.4093808 3.7807174 -3.1668217 -1.8523533 -4.684009 -0.82054275 2.7763655 3.7474062 0.4711598 3.1686113 0.39800066 1.6985885 2.422181 -0.46725804 0.26498026 0.90788007 -0.25459272 -8.732881 5.6335573 6.101974 -0.8841212 3.013872 2.865283 -1.723213 -3.7228215 1.270586 1.5425811 1.9764159 0.3221669 1.0947238 6.152726 1.8282392 -2.9306116 0.855777 -1.2328074 0.3627781 4.4948 -5.5763507 0.522966 2.5490756 -2.7346368 -0.5072893 0.60368913 -0.8089301 -7.3728895 2.2194593 -0.31580648 1.3911592 0.02207081 2.558778 5.4391956 -1.7627851 -2.2115247 3.4585485 -1.2507167 -4.052945 1.5239943 -1.3815491 1.4069979 5.350458 -0.7310486 2.5465748 3.3097556 5.84584 0.6500334 4.0682626 -0.048627913 -0.6001173 6.6432714 2.7043757 -3.904347 -4.1419063 1.2320575 0.7839162 -2.8046155 -3.578657 2.2029414 0.8336349 -5.4042916 2.6811848 -0.7254796 2.0324807 4.7954807 5.369633 1.0115873 -2.41911 1.5274724 -1.4311628 0.79411393 2.5163255 1.4084619 1.1845845 -1.2460768 0.05998241 0.22471179 -0.03613563 1.5442282 0.73966634 1.3117497 -0.82135576 2.160278 0.77044225 -1.3847836 -1.044254 -1.2543507 -1.0696955 -1.6913692 2.4930062 -0.20472285 1.9723045 2.978136 0.18038964 -0.40262356 2.6043735 -2.0743515 0.24438164 -2.9397917 -0.85467356 -2.0760803 1.0715423 0.07898378 1.4900618 4.412719 3.0063016 -1.8490746 -3.0632894 3.2489386 1.0694119 2.3286362 -0.5525936 -3.0940382 -0.7783123 -1.4597392 2.8879817 1.751457 -0.5832071 0.46298116 -0.12679186 -0.94608855 1.1883857 -0.853078 -0.392058 0.029460024 3.1169157 0.20064425 0.5002022 0.043158367 -0.007599801 1.03857 0.39422798 -0.1566836 -0.68522817 1.959973 -1.491378 -0.9681667 -1.7812365 2.833255 2.4039316 1.0368327 -1.3399427 1.9194574 -0.31498095 -1.6542296 -1.4805864 1.8949208 3.5480766 2.5079942 0.5047469 0.082801044 -0.17636508 0.31380022 -2.9472296 -2.022325 -0.1534552 -0.81456137 1.8560555 0.94594455 1.0549772 2.1392696 -1.093447 0.70106137 -0.40260708 4.3178377 2.126399 2.875624 -3.6913614 0.9198475 -6.296823 -2.9642868 3.0913396 1.2403144 1.7826004	Methacholine is a quaternary ammonium ion in which the nitrogen is substituted with three methyl groups and a 2-acetoxypropyl group. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis. It has a role as a muscarinic agonist, a bronchoconstrictor agent, an epitope, a cholinergic agonist and a vasodilator agent. It is a quaternary ammonium ion and an acetate ester.
71448968	4.905307 20.480776 3.4427326 -5.640374 4.7368956 -26.830534 -2.7763011 14.2387295 6.1965666 13.657919 15.224563 -13.492974 -0.086819395 8.364969 6.665845 -8.236161 8.505716 -2.3660576 -33.714836 15.293511 -18.299658 -18.444109 -19.677664 -16.80084 -17.119764 5.275165 5.8357224 19.068735 -7.220213 -14.767193 -1.1612852 0.6783987 4.6744556 16.616007 19.646608 8.279568 4.7095857 17.44938 2.3732212 3.3301213 -12.009916 3.9207258 -5.300138 -8.247752 -18.376295 0.19219962 6.983314 0.016723812 -2.5377088 9.643425 20.767385 -1.5847464 11.066987 11.582423 18.548946 -3.3353524 1.7532625 -0.2707747 -7.7328176 -13.994454 4.9246464 -10.864305 11.620928 16.508831 -8.524318 0.895282 6.8493648 2.2838638 5.993217 4.1161046 2.470883 9.959555 -23.227573 8.337154 -1.6385822 1.6927595 -20.632492 9.059445 5.8167048 7.2717476 -9.018319 -10.178832 -1.6680589 9.61231 3.139329 -4.3579597 10.145568 5.850154 14.987944 -9.2710085 -5.1294208 -2.6835992 7.201954 6.145338 -6.954403 -1.1227952 15.62488 -4.2693834 4.1736984 1.1624403 11.239242 7.3484845 -12.45333 -3.045229 -0.16550404 -2.758563 0.048867196 -0.4437309 6.5315776 21.458584 -16.488745 -4.937399 -12.488383 -3.7307425 13.403693 -3.9307716 -2.710363 4.0437026 12.800011 14.017149 15.261192 -1.6562885 -23.23146 -0.8271812 10.567274 -20.821419 30.050255 14.799509 -5.355466 20.4729 11.889162 2.595119 -20.02752 20.777348 27.71681 0.76041234 6.692752 0.08742365 28.879217 17.856956 -0.97082937 -5.3693542 3.8854775 17.595827 27.628027 -24.713417 -7.7797446 25.484999 -23.08835 3.9875312 14.867646 -0.13843194 -24.014181 4.852021 -5.4353514 5.0994587 20.68706 20.229591 24.191038 -13.117138 -15.809364 1.5348121 -20.921867 -9.99487 7.39517 -12.148108 32.326073 12.970446 -17.365343 -3.374021 6.1406913 12.357241 13.306348 -5.4903045 0.89981693 -6.812089 25.117733 10.803358 -1.3585542 -3.4296565 1.9891765 -4.0200934 -9.102517 -1.5069659 14.829367 1.6517454 -3.9634376 -4.620157 1.9727229 -3.2998633 16.963999 10.987575 6.0235176 -5.477136 -4.349213 8.236156 5.6962247 -4.6417055 -2.547289 -1.9818927 -8.216746 -9.555725 11.769642 17.374466 1.4637731 3.1784372 4.232517 -3.9081256 13.107196 13.776742 4.989297 5.300768 0.5349046 3.6311426 3.8615723 12.418631 -5.927428 7.756635 13.017914 -0.22627491 -3.3633847 -7.4510884 -9.5421505 8.981159 -15.7556715 -8.962111 -5.7119293 3.9051476 1.8862708 -1.4151502 -0.12705047 13.593285 -8.083888 -5.401157 -0.750488 2.2052464 15.69831 -5.0762067 -5.699013 -6.5480523 6.0198827 1.9408251 -2.199288 -5.1806655 11.02402 -3.7127335 0.5281345 -8.762046 -4.881654 -2.3951 14.819086 8.041571 4.7490563 1.3766694 -3.0854518 8.305273 4.419209 -20.001457 -4.173432 -2.4465342 -4.120114 -11.149535 -4.9995613 -2.605722 4.7289767 -3.0320618 10.283116 4.3115783 8.631294 -7.3948092 -0.5001705 6.2751083 13.985713 -1.0037569 21.824076 4.957085 -4.0681987 -12.185775 -1.2300726 2.9446483 -0.05272904 -4.271215 -6.9002404 0.3952886 10.897884 -11.2884445 -0.05735515 -5.5444655 8.761729 -5.248666 15.89962 -5.51371 14.642025 -6.08149 1.2539059 -18.05489 -2.3465655 8.537926 8.4738655 7.4238	3-methylfumaryl-CoA is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the least hindered carboxy group of mesaconic acid. It derives from a mesaconic acid. It is a conjugate acid of a 3-methylfumaryl-CoA(5-).
72193798	10.39483 27.20325 6.439323 -13.411784 6.4810414 -29.273855 -9.215543 17.658218 -5.0875487 20.484386 28.465929 -20.874882 5.051999 8.848419 7.3231025 -11.742983 11.586963 7.9043236 -44.73836 15.265561 -20.021952 -18.135973 -17.12766 -28.932026 -21.554066 14.530881 6.222389 31.026299 -13.534897 -19.550735 0.77669924 -5.43667 -0.0069808364 20.42236 34.019814 16.112894 2.0657225 31.049177 -0.6179425 9.43999 -9.4283285 -11.965144 -7.767415 -9.724345 -28.467707 2.956821 5.585921 2.5380318 -5.0946183 14.653584 29.208109 6.1826687 20.116056 17.521292 20.944712 -13.993694 0.6030722 0.26039803 -6.3339577 -18.079836 3.7651794 -23.158806 9.668064 31.774923 0.9766741 0.5772611 5.95889 0.9921226 10.950183 -7.2625504 4.4582043 3.3511126 -25.44229 13.257639 -2.1955483 7.2142205 -20.455046 19.458313 10.594005 8.751509 -14.48713 -7.8517895 2.5956433 21.756317 4.07693 -3.1245081 11.003527 5.880172 29.49258 -20.978806 -1.0293219 3.517958 18.015335 -0.2649942 -7.978781 -3.564505 13.556357 -2.1830606 9.927462 10.656635 15.7751255 12.340248 -17.880074 -2.2840838 -10.661602 5.901562 2.7297645 1.5812117 13.768551 30.73922 -23.093384 0.41616774 -24.716425 -8.577742 13.003895 -1.5082682 -11.88634 10.840085 21.55109 25.469652 34.178234 0.65375376 -22.136894 0.5868771 21.316755 -44.134304 37.779404 30.129639 -8.823863 32.33228 25.220135 -10.185635 -22.231575 22.460218 35.67743 -5.528662 13.3586445 0.9254624 39.80919 20.14131 -6.20661 -4.1071277 8.260555 21.132557 37.298824 -41.15099 -12.869368 38.686825 -33.876358 2.3418689 15.666155 -1.938622 -33.22231 7.4697285 -12.143125 8.789371 19.588152 31.105246 41.10643 -15.171463 -25.827103 7.649862 -24.682108 -16.194517 20.580868 -8.0620165 32.031555 25.01385 -19.148228 5.3450727 8.097001 20.82926 10.354209 -2.7022016 0.23821467 -4.0539155 38.338657 11.674582 -13.221617 -12.215064 1.644585 0.44969195 -11.371272 -1.9997023 24.374302 5.766534 -5.6166267 -6.6226807 8.252887 7.383236 16.609604 24.78166 3.0082448 -6.766528 -1.4258877 14.405853 8.697683 1.8768885 5.5209274 1.9107418 -9.808988 -8.354641 15.370078 15.257763 6.682089 -5.3288355 3.2817593 -8.818969 14.049226 9.28067 -1.8180925 7.3237596 9.985059 -9.156107 4.9660263 7.1195645 -6.3071404 1.4248259 20.481459 -7.213747 -8.691356 3.128213 -15.439107 12.703636 -36.81444 -3.4452488 -15.349487 -1.2033254 -4.2053227 6.343046 3.9232206 14.558952 -9.281417 -10.9957695 0.90379375 1.6448836 30.04007 -6.8505683 -12.394797 -10.254626 2.2475686 -3.0380082 1.6570048 -8.141477 11.807697 5.4642076 0.15673211 -9.757041 -8.862242 14.575353 23.333063 8.095625 4.030354 3.7426271 2.0117981 1.5995895 15.251773 -26.34644 -16.175505 -9.576149 0.86711717 -14.923766 -9.0776 -7.676179 10.200455 -2.1419313 15.994972 -3.7408319 18.875628 -9.445446 -7.202243 1.5953195 11.866389 0.24321705 17.7089 22.381935 -5.798743 -12.188855 10.864642 -4.387425 -6.8963833 -0.4350171 -13.295197 1.4593242 20.864288 0.065265685 2.0655148 -11.202805 16.952913 5.16017 19.339113 -1.8547499 19.82875 -5.728318 8.172542 -18.841955 3.099061 9.217637 7.8493614 9.886102	(2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-).
86289728	9.535122 21.042324 7.8208656 -11.064197 6.775379 -25.592836 -5.658148 18.558 2.2473886 15.934299 20.150822 -16.681826 0.06973237 5.4519625 5.0594144 -13.072162 5.9780574 2.6353307 -34.662415 11.267985 -22.525938 -20.376366 -18.030634 -22.604818 -17.750526 11.498998 5.1603465 22.152948 -11.120414 -18.557549 -1.5281487 -5.856089 1.6671838 17.914164 22.632723 11.659941 2.1559482 25.653069 -1.1076034 9.649885 -14.064077 -5.354315 -3.7664287 -9.105683 -22.048342 2.631121 7.364267 0.7036262 -5.207114 9.840592 26.00928 1.0323844 17.158781 13.546413 20.211296 -9.178466 3.1791 -2.9863896 -8.369464 -13.28231 5.3220706 -16.78776 8.464878 18.760988 -0.19668216 -0.21832722 7.7574406 0.9427745 8.044777 -0.50436556 1.8324155 6.646497 -21.821255 9.373618 -3.054241 2.8042436 -19.960833 10.1898985 7.833547 6.648013 -11.491071 -12.048292 -1.0910584 11.623486 3.8231218 -2.755623 12.758876 9.809732 21.13465 -12.100769 -2.8816676 3.000307 10.40545 2.6312556 -8.407108 -0.20030513 15.886301 -2.1772037 7.851732 6.439531 11.959022 10.143105 -13.382859 -2.305918 -8.039201 -0.57839346 1.1608775 -2.8465097 10.585549 26.022865 -20.674822 -2.4315774 -17.685389 -3.4326744 15.209671 0.87449396 -4.157202 2.686411 16.697752 17.964794 26.065346 -2.1247106 -25.373201 -1.3780521 14.374473 -32.10933 32.219337 21.99167 -2.3915315 24.857265 18.936998 -4.6349134 -19.480934 20.469868 28.117914 0.27608836 10.022668 0.612071 33.387623 16.257608 -3.3264484 -5.485582 4.0437913 19.339682 31.268032 -30.600859 -6.5887566 31.017466 -26.014002 2.9802554 15.012704 1.4633648 -26.396782 2.413706 -7.5960097 6.4871387 19.762762 24.714201 30.154293 -11.721264 -19.935497 5.1121073 -22.011732 -14.763859 13.587916 -12.029816 28.021734 17.087833 -21.367594 3.1415522 8.802997 16.591303 10.79747 -5.701135 0.47058102 -6.6282935 30.272118 12.358505 -4.686293 -11.917144 3.121982 0.41312128 -9.918684 -2.7038608 15.608619 2.9328346 -5.426625 -2.760914 5.6835914 4.2920513 15.428909 19.85996 1.4546689 -3.6531632 -7.898481 5.650247 4.678183 0.23252584 -0.11788216 -0.94280136 -13.107223 -10.979166 12.879999 18.383453 3.5192695 -0.16028897 3.3350275 -2.997516 13.77098 13.374727 -0.43166494 2.8949852 3.460227 -2.3534212 0.60688823 8.958136 -7.0781727 4.0989885 17.45125 -2.1299524 -4.201092 -2.2504346 -12.595862 9.991533 -26.016844 -8.099111 -6.807821 -0.023142554 -2.6624067 1.0603855 -0.23564376 13.859376 -8.257568 -9.736043 2.677425 2.0439248 24.318926 -5.942328 -5.0802474 -5.4558115 7.0103917 -1.1156123 -0.32820433 -8.188842 13.595504 0.6025653 3.944577 -6.4747934 -5.864334 4.4051385 18.142492 7.3964763 4.9217224 0.66426593 -1.567837 5.8765235 9.675906 -21.960505 -8.434787 -7.7591977 0.82811147 -12.17288 -3.6577237 -5.7183356 9.646781 -3.137484 6.57101 0.75384295 13.973645 -8.471793 -3.1922843 4.5367336 15.821907 1.8050117 21.399942 11.100514 -2.5839014 -14.394022 3.9465947 0.93348 -1.2577623 -5.453452 -10.530505 -0.91496086 17.51684 -5.2762403 1.1573746 -9.628464 11.578555 -1.4521174 21.391174 2.1351135 16.928516 -6.6414275 6.6159577 -19.223751 0.43523082 9.484274 7.5595493 10.490197	(11Z)-3-oxohexadecenoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (11Z)-3-oxohexadecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (11Z)-3-oxohexadecenoyl-CoA.
126456453	-7.55265 59.137794 16.185123 -12.52898 -9.997175 -105.679886 -3.089738 -0.8176671 50.243877 17.36135 3.6044455 -26.785854 -52.510048 35.960163 15.820316 -3.7333405 26.988459 -31.964075 -131.40273 64.53107 -39.17272 -79.20548 -60.478886 -30.412043 -50.264225 21.55868 11.586757 39.90899 6.1720715 -32.62798 20.654192 -21.349651 9.60441 51.728634 93.17887 3.8625202 -25.081642 56.80102 -4.5412507 0.22381136 -62.457237 20.015095 -6.6826167 -2.4866748 -23.607832 -6.417691 -6.1225147 35.56934 -19.14185 103.83801 41.810795 -15.349583 43.90339 6.743548 66.075264 9.972138 -9.282058 56.17702 -21.01673 -15.74919 20.327578 -47.782513 14.457676 53.66061 -32.14671 -7.4796324 35.506405 22.27412 0.020500202 -32.081753 -0.302338 32.63798 -50.22987 18.699898 -0.07364176 -24.526033 -77.319885 64.30994 1.638979 26.170181 -56.15922 -39.246765 -16.714605 20.759422 31.44021 -24.880323 46.288265 19.314611 57.097134 -17.610853 -3.7574506 -15.12692 -9.414919 13.156719 -12.16518 -7.5056562 34.309258 7.795904 -3.6298764 -15.247061 56.364204 -6.468787 -67.23049 -13.991873 49.01427 15.813847 -11.851646 15.593597 2.9739428 25.851805 -35.389393 16.973413 12.809076 -8.63813 84.11045 -46.513844 -32.50114 28.432762 57.423897 38.16808 40.5943 23.495165 -73.459465 -18.589575 32.621193 -98.37673 81.27783 57.6776 -67.23641 37.47959 3.7644491 21.268318 -68.105034 77.56385 117.371124 12.939286 22.588343 -12.047098 88.48877 61.128304 -37.67962 -5.956991 19.267044 29.31643 107.300224 -53.571266 -37.30865 84.862755 -60.213062 9.042248 39.03398 25.830532 -50.5118 18.958126 2.8532164 36.917587 100.37952 58.693092 91.04807 -28.231178 -88.61978 -2.1304893 -43.716843 -7.478942 25.016611 -14.891334 145.91336 29.51224 -49.599525 2.0159798 35.953697 53.90892 41.989365 -21.704956 -21.542358 8.349983 79.84339 70.36666 -26.179659 -16.404514 -54.614048 0.4953747 -60.863068 7.7926006 18.171774 -8.069047 22.616022 -34.65392 30.427044 2.1537015 39.273533 36.658 13.882514 26.181013 5.448777 39.100742 23.584156 11.008353 14.225949 4.397043 1.1106993 2.2600014 35.634495 70.731544 38.210236 -6.6031957 -7.681443 -3.6603055 0.72146595 38.96546 21.753788 -14.994048 -40.942142 -19.211424 -20.658611 42.876434 -11.00446 1.9468372 33.12476 -26.805529 -7.6738744 -11.347408 -3.5328684 57.015045 -40.26332 -49.8968 -50.283325 22.811695 10.384934 29.753855 5.834571 19.007622 10.5292425 8.184267 2.4053018 -1.0799444 57.62064 6.0190964 -72.466736 -39.529385 -13.41273 -13.425076 -8.396965 -8.967319 57.280018 4.434108 -2.0303493 -33.315468 -16.98542 -9.833182 30.682705 18.50777 -27.353205 37.28837 33.040447 36.982304 9.084898 -78.93104 -26.57554 25.819592 -35.837936 -30.162313 17.742882 -3.440088 17.252506 -24.1087 39.433044 18.378561 51.078907 -17.69149 5.030201 6.904449 -8.476852 -1.6942415 87.72153 80.57064 -6.8201547 -38.95684 25.209856 30.680994 3.8987765 -15.450839 10.643606 7.423734 56.963596 -44.569782 -42.923637 -14.785198 60.931934 13.380611 28.065598 -41.58299 99.62658 -23.87311 13.031291 -85.937935 -17.089739 -27.054934 44.391785 25.940853	Beta-D-Gal-(1->4)-(1S)-D-GaloNAc-(1->4,6)-alpha-D-GalN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 2, 11, 17, 19 and 107 lipopolysaccharide (LPS) core region.
86175000	-0.7375193 3.0290587 -0.25856292 -1.9907441 7.616422 -3.2852323 -3.5644748 5.9465456 -4.9695363 4.943919 1.1802874 -5.213811 -0.7715639 -3.3277802 -2.8215652 -1.5977461 -0.004625067 0.7145615 -8.249578 0.85590136 -4.739697 -3.6074152 -4.7130356 -10.830352 -0.19825207 8.758582 -0.027251884 4.686857 -2.4072723 -4.956739 1.0117748 -2.1477757 -0.8906132 5.836809 2.6869657 2.632283 -5.985434 10.954775 -1.3492839 4.250794 -2.204793 -7.2862706 -2.7760649 -0.4239348 -7.492844 1.356055 -1.9647263 2.425422 -1.1320003 5.494088 -0.026614249 0.77067655 2.615393 3.8763208 1.5243676 -5.137798 5.576485 -0.97322005 -0.065030515 -6.103169 -3.8496099 -1.290137 6.7788754 5.809723 2.1070952 -0.29098046 0.75716424 0.7352885 -1.5286503 1.1775961 -0.04254335 0.7516712 -4.913695 3.7967067 -2.3824258 -0.454424 0.48303896 3.520345 5.040682 3.200129 -6.1543517 -1.6082187 -2.7898476 5.360514 2.063228 -0.40751427 3.1337159 4.4497232 9.762035 -2.0896611 -0.52882934 5.826581 -0.84470034 0.5798012 -2.9338527 -1.0295421 -0.73971564 -1.7221888 4.9486985 8.025202 2.4174585 3.916072 -2.3698707 0.62292486 -3.0441093 1.4734601 3.781184 0.8721435 2.533371 7.5965977 -6.0118766 1.5540195 -7.482276 -2.5203383 3.43467 -3.29583 -0.43619248 2.6848214 0.15743391 7.8490047 6.386557 2.8383973 -7.6882534 0.41638887 1.3054008 -9.532478 6.260677 5.2528586 1.5645295 6.935095 10.384132 -5.6955395 -2.154728 6.1663327 5.6938615 -1.2419612 0.12999427 1.0289879 10.773876 1.1372722 -5.2211237 0.65037566 2.1757762 3.9911664 5.1783094 -8.757184 -4.989533 10.434017 -9.624388 2.7933104 4.983131 0.5699514 -0.8737047 2.9761994 -5.862308 1.9254665 9.157484 5.219436 9.11087 -1.7459348 -5.7007513 -0.7051055 -7.3850303 -5.1713905 5.992244 -0.7254524 5.957825 6.125649 -2.2724428 4.0457244 2.0144365 2.7711444 1.0048294 -0.96191734 0.3321554 -3.8711383 10.308445 4.917808 -14.137288 -10.423952 3.45106 -0.5268324 -4.1770544 -1.2293981 7.480463 4.6500025 0.87621886 0.50297713 3.1093972 4.2841883 6.105237 7.0253 -3.3993747 0.7085631 -2.7999282 2.1415517 -1.3685554 5.2359047 3.140766 -0.27613476 -4.148559 -5.3512177 3.197268 2.546735 1.6267716 -4.8967123 0.03501083 2.8596096 -2.0569322 0.8757017 -3.1454499 2.893475 4.8349366 -5.7746706 1.6515633 1.0908209 -6.2306657 -1.2631497 2.7437952 -0.82171327 -0.8576344 1.906609 -2.0086632 5.0375967 -11.162841 -2.7588727 -3.830246 0.38642114 -1.7200562 2.1152406 -2.0117786 1.5942738 -6.3638015 -1.9499414 1.1430796 5.123951 6.1031756 0.2467626 0.9562129 2.5944557 -0.19464424 0.70532906 2.481879 1.0227697 3.4944358 -0.6394551 3.6617267 -1.8849095 -1.6978241 5.1778703 6.703405 -1.0662951 0.7919515 3.0125108 -1.8258073 -3.9558187 3.723872 -9.644075 -1.5109851 -2.9537623 4.3360066 -4.1279335 0.06546815 -2.5485482 6.896637 0.54150885 5.4818926 -1.0105482 6.3911095 -0.93027365 -4.301732 1.7482474 4.5450015 0.028527379 5.855253 4.6613317 -4.2384195 -4.706798 2.5807626 -1.4089676 -3.1191025 -6.1203995 -2.5811985 -3.8173373 7.9166827 -0.38223705 3.6179745 1.1680831 2.5420544 0.1720506 6.29482 0.18789345 4.398445 0.3540581 3.2904809 -8.364193 4.490469 2.66895 3.016652 4.073907	N(4)-aminopropylspermine is a polyazaalkane that is spermine in which the amino hydrogen at postion 4 is replaced by a 3-aminopropyl group It has a role as a bacterial metabolite. It is a polyazaalkane, a primary amino compound and a tertiary amino compound. It derives from a spermine. It is a conjugate acid of a N(4)-aminopropylspermine(5+).
131708363	-10.935331 17.547888 -1.1283526 3.0016782 3.2325444 -71.32085 4.082149 5.7727313 31.911688 14.451972 9.856611 -18.951696 -27.456324 19.279581 26.662868 -18.239964 6.506738 -22.19639 -69.695465 39.273586 -32.820957 -41.26091 -24.973251 -18.767752 -20.59903 0.4782015 4.8232083 21.111778 -12.6875 -12.258777 -3.801429 -2.380115 5.728552 36.755505 37.39653 11.769161 -15.608358 34.22156 1.9502037 -3.7061427 -26.260992 15.999778 3.486218 10.5782 -16.123232 -3.5237005 8.500516 4.6094184 -11.832332 60.705795 20.58173 3.7960143 36.221535 17.28497 33.270275 14.372789 -24.838541 27.901186 -14.607544 -11.608375 21.604973 -20.213306 -1.3309622 14.75999 -32.741085 4.605406 16.544628 14.30703 7.417938 -12.424659 11.060049 2.305205 -22.80784 8.367262 -5.5158453 -28.084694 -55.648933 41.239674 14.64276 26.258078 -16.23358 -25.650705 -13.022984 16.066446 13.592471 -13.543513 1.0406398 14.179473 27.329088 -6.523614 -2.3605618 -4.0594487 -13.672577 17.819248 -5.6100116 -11.342509 39.270187 -7.798588 -3.401713 -2.8736956 6.3592854 -0.85233724 -45.28718 5.360369 24.87584 8.669545 -13.966883 -10.351848 6.331489 11.678321 -42.601124 16.522718 12.094539 -8.836244 34.156834 -18.284346 -4.9175353 21.005524 21.315 38.835915 33.52755 8.479927 -35.156357 -30.241385 30.081858 -47.113876 55.571663 14.137223 -31.366852 23.663897 6.822838 5.1170096 -28.082024 49.474087 52.719814 10.130343 25.730743 -16.149355 38.90081 37.545647 -26.778193 -5.6213484 6.1496983 7.079288 70.125305 -20.275002 -26.884417 44.303658 -25.336243 0.61322236 30.621521 -4.883671 -6.571563 -2.4523466 1.7960835 19.191431 50.28029 16.451035 48.5813 -7.226793 -46.47688 2.2156417 -31.791458 12.571849 14.518571 -12.901013 74.68463 17.427105 -41.321926 -9.830061 33.236748 30.591413 29.024702 -3.3906436 -9.505254 7.665486 46.087093 44.100113 -9.328706 -7.101311 -24.551338 24.14228 -32.448536 2.32764 8.923139 4.250266 4.36143 -16.347057 16.120152 0.12111723 25.014614 21.856844 20.726313 25.951109 0.9185413 4.3718843 21.731829 4.03241 0.6852772 0.77917236 -12.006751 -24.57635 28.357891 46.01123 16.498205 8.327608 -2.895659 5.483212 4.876306 32.734997 -5.9507437 -7.12494 -22.366611 -7.7422004 -1.3061447 21.445974 -5.2836957 -12.152446 3.6805694 -18.367908 -18.028534 -3.889378 -17.915022 27.30249 -9.975874 -35.43854 -23.39478 22.931883 15.804974 17.956707 1.4605199 25.821781 7.4886093 7.1040883 -4.818247 5.1432347 34.317543 -0.90918803 -47.198418 -19.683693 -7.5875154 -7.483043 -5.2682753 -0.4100605 10.931764 3.8074157 21.266476 -27.552427 -15.20004 -12.547145 8.151234 16.104462 -11.316867 16.152084 1.6332948 19.23117 5.0674577 -41.841114 -10.809496 9.549958 -12.834398 -18.538513 12.799228 -0.07835173 0.18142158 -23.840971 16.0843 19.913149 20.918486 4.4378815 4.632639 -4.387671 3.5739083 20.642897 48.64675 27.305975 -3.7967257 -21.443146 27.91308 8.287473 -12.237307 -9.831957 5.451924 16.733034 42.6712 -36.124283 -1.7927632 -10.978085 43.00191 11.733932 31.859089 -31.926405 52.98836 -9.728968 4.3954954 -40.617302 -10.286635 -14.980885 34.801174 13.301094	HP_dp06_0006 is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by 1->4 linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.
145944412	-4.180768 2.557616 1.0287535 -2.0277302 1.050768 -4.674542 -8.87531 0.17075068 -2.863927 2.779991 6.938867 -6.619078 3.3865955 10.293893 5.645496 -2.160579 4.42735 2.6822379 -12.506367 5.9423504 -1.65271 -1.8144761 -0.52687716 -8.529344 -1.3033103 1.1677384 -1.51114 9.348771 -2.548194 -2.56569 2.0509326 -2.4752252 3.8145814 3.6780279 1.5881587 3.0258994 2.2085137 3.6651137 0.3844944 -2.8189564 -2.5852494 -0.41147053 -0.31413248 -5.9984384 -0.19109026 -5.3815303 7.6906548 -4.5825453 0.27279997 3.975615 7.6789966 -0.9181501 4.1295323 3.9408188 -2.1108198 -0.421781 -2.958488 -3.6309824 -4.9075403 -2.2486892 -4.524609 -1.8770832 -1.9638246 4.7530813 2.5112236 -0.8959069 -0.87061304 -1.4900265 -0.5034521 5.3763127 1.4712164 2.0780053 -2.0805821 1.466609 -3.9059618 -0.875087 -5.3019924 7.3143344 7.522242 8.582071 0.6061536 -2.8484592 -0.11289959 1.7364551 -1.4454781 -2.9563103 0.10755214 -4.0500507 10.919393 0.13828605 -1.9717339 -5.627336 1.4541454 -0.5720041 3.7301338 2.013829 1.4778808 0.4753853 -3.6272228 0.6731622 1.5882225 -4.088244 -6.5329795 -3.2504375 1.2030272 3.380287 2.5369 -5.8588843 3.1145785 2.046335 -2.047426 -3.9239092 -5.2419558 -2.0886467 7.15728 -3.0556874 4.015457 0.76539665 0.8580987 5.387577 5.168213 -1.906632 -3.4206789 -0.14870758 7.4424167 -9.226742 5.99738 3.7834396 -1.7075179 3.187258 5.5174637 -0.8466775 -7.984215 1.9340354 8.871923 4.431999 -1.8994098 -3.3263552 4.3585916 5.975477 -5.1924396 0.34830058 0.7548138 2.853879 8.257444 -9.760716 -2.8293154 0.99211097 -7.978344 3.430622 7.4945683 -3.9125974 -12.347285 2.8512402 -2.2267675 4.1439047 5.4238067 0.77154016 1.527481 -5.3458138 -4.137216 -0.18852778 -2.084092 -3.100532 9.069655 -3.2606113 8.314861 6.441283 -1.8230941 -3.1516025 -0.39877677 1.5352181 6.432941 -3.5232453 4.4071765 -3.7661128 5.284017 1.226803 -8.795577 -3.110267 7.203923 -0.6062027 -3.7391896 -3.9356344 5.569385 -1.6735493 -6.417212 3.0381424 0.7576979 2.399852 4.411478 -0.46173126 -1.6071308 -0.9317758 -5.3625875 -0.64704996 0.8558267 -2.3416371 2.1335955 -1.4666494 3.0049014 -7.178553 4.5971313 2.1049564 -0.7844864 -1.920084 -2.63028 -0.31293577 5.4030557 2.6828723 -3.3324432 8.014539 1.8174204 -1.6629428 4.333889 0.580606 -3.8385892 6.473983 2.8237455 -3.0080566 5.5862474 -6.3710175 -5.7919426 -0.2175067 -7.6348653 0.25177783 5.9346457 -2.2791786 1.1523937 -2.442495 0.73724127 9.352102 -0.14424166 -2.4594905 -1.513123 0.37125292 -1.8743542 0.74039006 0.7975513 0.74265116 2.1707053 -5.375012 -1.7128663 -1.4918287 1.6172023 -1.3213658 3.3583553 -1.3217573 -3.8931913 4.66263 -0.08586445 6.0910783 8.220149 0.5665916 -4.466232 -2.5041325 2.6152835 -8.582689 1.4253397 -5.7441673 -2.0623167 -4.4375224 -5.6374454 1.308512 -4.333304 -1.4343573 -0.5433495 2.5663762 1.6047872 3.5374067 3.3098478 -3.7859817 1.6873795 10.987069 11.395676 -4.3833966 4.228544 6.6050935 1.3672543 -1.2537409 -8.662267 -9.015185 -11.360843 4.9429865 7.9329286 -2.8786027 5.3027487 -1.1912122 6.1289983 -0.13230482 3.135128 3.7182822 7.5700383 -4.256323 2.9364252 -3.9601266 -0.057415806 0.37774748 4.194482 6.025989	4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile(1+) is an ammonium ion derivative resulting from the protonation of the amino group of 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile. It is a conjugate acid of a 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile.
12309402	9.672221 3.2241313 0.108566344 -2.3971288 -6.9372263 -1.2736493 -4.238609 -1.0458817 2.4000533 12.1050005 12.4710865 -8.081958 -3.5284493 15.008481 4.051985 -0.067038864 21.80561 -3.3178399 -11.422742 4.3796163 -4.660686 -13.517663 -7.7844725 0.60159206 -12.27292 2.8260753 0.1544452 20.316082 -1.2060704 -7.5264173 3.369275 5.38832 -1.5363075 9.359011 14.550346 -0.61610454 0.8673762 4.608349 -6.5130076 -0.24027477 -8.112582 4.3824906 17.73853 -5.6666546 -3.0988672 -1.0642085 3.9769497 -1.9788675 -2.2794511 6.079083 6.662729 -7.420847 7.3606067 -1.2452211 3.3370664 15.055573 -1.3001852 10.237153 -2.059253 -1.6456255 12.149073 -11.2248745 -2.4392695 18.010954 -4.791225 -6.068573 3.9104896 5.57347 3.9914737 -5.9557424 -10.064002 2.0447867 -10.603116 0.07829103 7.501499 -4.8141966 0.31595805 12.768885 5.233733 4.0413213 -4.2582355 -0.2119641 -1.0836797 11.055539 3.2839758 -7.5213947 6.1852584 -7.0494633 14.360959 -4.263576 6.6806054 -3.4066844 -5.0926623 4.0228534 -0.8660728 8.622177 -0.22434266 7.441784 -5.1509147 -2.892727 2.12216 -12.524548 -6.216236 3.3268352 8.051351 8.291539 -11.147732 -9.705687 -4.342935 12.813017 -12.194639 6.6436152 4.8924856 -3.2335618 8.357077 -7.947622 -0.6338074 -2.7344153 7.167228 11.245617 2.6575456 5.86231 -3.6274166 -3.2447288 10.099099 -14.631997 11.825006 3.2379453 -4.5822735 12.447564 0.22219492 1.1371598 -12.426136 3.2939098 9.307642 5.1796107 5.66451 5.4117737 11.569532 9.101267 -10.407738 -0.8913214 2.9309454 6.342957 2.010025 -8.761122 -10.266153 8.265433 -6.4828286 -0.041798756 -7.417224 -3.5635653 -8.799705 5.461388 6.8147073 -2.3696935 3.8307235 5.864142 10.697121 -5.9620957 -5.0585494 3.687768 -9.043818 -5.016299 -18.150904 2.3589754 12.835508 4.8557553 -7.48788 -6.790471 2.6287127 9.125531 -0.26969695 1.6098721 -4.152556 -5.2305474 -2.8771367 10.740832 -3.50269 4.304141 -4.5000696 4.8655243 -8.716201 1.4405454 6.3198094 -0.7048348 -5.050866 0.586535 1.9084337 2.5949168 9.037598 5.491541 5.9285226 -9.443487 8.379177 3.6897824 7.379293 -4.3782544 2.1937227 5.9420795 5.7690406 4.3405027 6.713731 10.143509 3.319286 6.429624 6.069672 -0.3725788 3.372002 7.5752206 2.0906386 -1.1418805 -9.643722 -8.446448 3.4564757 3.3392282 0.9090881 -3.4565096 1.679943 4.518366 8.487517 -8.946081 -5.7040997 -2.1782537 1.2940092 -13.170122 -5.0116315 2.6541183 2.7176995 9.179522 -1.8981385 0.36520958 5.0469136 -1.8640059 1.3658787 4.5433855 5.4418793 0.10364629 -2.9337707 -13.98274 -7.1627946 1.5737202 -6.3721957 2.2564468 -8.732083 -0.47864226 -1.6803772 8.160864 -5.719932 -6.7747912 1.8281167 4.0414166 -2.0592701 2.4372118 -0.25926387 12.6292715 5.705514 -6.2736444 2.4560788 1.1584873 -11.781293 6.0443816 -7.779917 -0.81034625 -5.628655 -7.1888504 2.9221578 -2.3521922 8.29978 -2.1513395 0.31339633 -3.7983344 -4.4397316 11.145552 10.426154 -1.8909945 -5.670562 1.7654542 -4.2210493 -8.005819 -14.244152 -4.920628 -1.5802305 -0.1513108 -1.5379831 -8.667535 -16.92944 -2.0723143 14.232838 7.113449 6.655281 -2.6318443 18.767204 4.173906 -7.0913234 -17.674236 1.7169237 -1.1521472 2.3612432 7.45021	Dustanin is a hopanoid that is hopane substituted by hydroxy groups at positions 15 and 22 (the 15alpha-stereoisomer). It has been isolated from Aschersonia species and Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a diol and a pentacyclic triterpenoid.
123351	2.7584033 0.6817106 1.6224568 -1.4004507 -1.4475446 -2.1903274 -0.45725673 1.6379087 0.60989463 2.4459393 3.8498712 -1.8041404 -0.16787721 0.79753315 1.7570059 -2.8225381 -0.20007849 -0.43852803 -0.5724922 -0.2917155 -2.0069003 -1.8372912 -1.5756798 -0.015088104 -0.9794626 0.5173402 -0.99566627 0.5646647 -0.8246407 -2.5905297 -1.7095983 -0.8406843 0.12073268 0.19866039 0.4178114 0.70002884 -0.90010065 1.3766296 -1.318128 2.2640183 -2.5160432 -2.5135436 1.3071706 -0.35636815 1.5414124 3.814932 2.4467428 -2.41182 -2.647775 -3.0957801 2.4446402 -1.933001 3.0436444 2.5208673 1.0775611 1.6761187 0.11353128 -0.035285532 -1.6159846 0.92402625 2.5107281 -1.7679319 -1.564255 -0.48444167 0.18937495 -0.92144334 1.5529218 0.71100146 -1.1544214 -1.7925614 1.112646 -2.5781362 -1.9661596 -1.2881824 -1.574811 -1.8617734 -0.48123887 -0.6941452 2.6162179 1.1873661 1.1657596 -1.6921794 -2.67027 -0.27120277 -0.93349636 -0.16234306 -0.72740513 3.0857506 -0.65967375 1.8395572 -0.77330685 1.064412 -1.3788853 -1.2217492 -1.2692451 1.6493907 1.7174506 -0.049046837 -0.34396496 0.54144603 0.4787966 -2.1165102 -1.2961388 0.12428784 -2.2246566 -0.023235887 -0.6943678 -0.5880344 1.6382413 -0.23960389 -2.3811777 0.94069487 0.740764 -0.33540374 1.881581 1.7280784 -0.40178746 -2.8068638 0.24990073 1.7730461 4.704169 -1.6355779 -1.3616775 -0.20890868 0.79357076 -1.5335273 0.27893245 0.30920592 0.91202146 -0.15791884 -0.718735 -1.3955488 -0.7788592 -1.4129281 0.63723373 1.8705431 2.9955347 -1.4929113 1.7017069 -0.2578473 -1.1461073 0.44840536 -0.014233381 -0.016979516 1.0449343 -0.56507325 -0.29041 1.3294278 1.5828251 -0.7516198 0.27812135 -0.8738927 -2.2708397 -1.6989999 0.85507494 -0.089720674 -0.0501415 -0.8495465 -0.04207925 1.6334416 -0.027601615 1.2692655 -1.1969552 0.27056938 0.36300838 -2.3344548 1.2826338 1.4637022 -0.94267637 0.6520416 1.725804 0.23918264 0.11565382 0.74561447 0.76004404 -0.38104582 1.67139 1.771189 1.9075594 0.35524094 0.110479236 0.8273406 -1.379347 -2.3438382 -1.1423161 -0.5745286 -2.6436672 2.543913 0.80240065 0.64066666 2.1455338 2.9560237 -0.6003778 1.4311564 -2.5108693 -0.4912882 1.859442 -1.2476727 -0.37764958 -0.3716097 -1.2205905 -1.190369 1.913477 2.80729 -0.45848837 -0.3523431 1.3378023 0.7814172 2.0243754 0.9813374 -1.6355213 1.4693425 -0.6187618 0.34909058 1.4763488 -2.7846375 0.8470734 -0.5271882 -0.02504379 1.0182374 0.82308763 -1.2381101 -1.9116153 0.3400367 -0.72998357 -2.3857667 2.4652793 -1.7396524 1.5090338 -1.3745456 0.8120077 1.5672263 0.6667715 0.63037133 1.2187771 -0.4040252 0.26467612 -0.59555966 1.1817346 -0.55297 1.8451041 -1.1644247 -2.2382433 0.7358126 0.48919237 0.6440159 2.1567361 2.9164112 -0.26971644 0.11006691 0.36772886 0.8582245 0.44220316 0.3075684 -1.1047336 -0.88290066 0.71340793 0.33003268 0.9287189 -2.1247666 2.9247491 -0.6278459 0.61058575 1.2113425 -0.27525365 0.17546938 -0.328933 0.6661482 2.2176843 1.4609897 1.1544033 0.7905177 3.3741531 4.5031166 2.2794774 -0.14907858 3.0121422 0.7651018 -1.8442364 -1.0122375 -0.15459175 -1.2031169 -1.9106698 -0.027999014 1.9704027 -1.621482 0.79029167 -0.79190636 0.93572974 0.7948865 5.194177 1.4137478 0.5778675 -1.1727136 0.3904245 -0.8160018 -1.4675568 2.179586 4.204396 -0.6585203	Perchlorate is a monovalent inorganic anion obtained by deprotonation of perchloric acid. It is a monovalent inorganic anion and a chlorine oxoanion. It is a conjugate base of a perchloric acid.
13709	0.8073982 4.8439713 -1.1598305 -0.43964982 0.4488602 -1.1269951 -3.116983 -1.0954874 -0.32978672 2.319416 8.409386 -6.765646 3.065083 9.757189 1.8608057 -1.8205699 2.2886117 -0.084005326 -8.072852 7.47289 -1.3458797 0.5472596 -2.4837675 -2.8613577 -4.9277425 -0.33446 -1.8988845 5.359986 -2.5302315 -3.6829762 0.047876954 1.4930884 0.06480537 6.5250287 3.6617417 1.5961447 -1.2664942 2.5424767 1.7506324 -2.050543 -0.097081035 2.7233603 -2.0322907 -0.39374936 -2.2328374 -2.459567 5.432379 -5.899217 -0.529137 -2.0792606 5.7576075 -3.2204056 1.3386469 2.6853838 1.8621212 -0.08644408 -0.37546062 -2.793158 -3.6284642 -2.6504192 -1.9294934 -3.323521 0.034273773 8.302342 -1.1249447 -1.4032278 -1.0847046 0.4874076 -0.17732349 2.4070308 -1.1531792 0.2939194 -3.7589447 1.5959823 -1.2610904 0.90073776 -6.57913 3.441688 3.196478 4.57574 -1.6265818 -2.2872999 0.19778156 3.0511868 -1.457988 -0.41536057 0.48848912 0.47869846 8.191896 -3.878619 -4.409447 -0.44211102 2.855207 1.8721931 -1.8576881 1.3536501 4.060043 -1.8899653 3.791872 1.0212314 1.5356599 -1.177291 -2.71718 0.07088557 -1.2714446 1.4783138 3.0707154 -5.4821944 -1.6692848 8.348008 -3.7069848 -1.9569602 -6.123652 -1.8765316 0.4793035 1.2480788 -0.58301747 0.9297751 1.3125874 0.43224353 3.041387 -1.6281979 -3.9451876 -0.2082503 4.1992993 -6.8732142 9.322935 1.045855 -0.9860033 6.1379395 3.7657275 -1.7618855 -5.4122643 5.3324 5.1556487 -0.5357282 2.3899093 1.6613636 2.8107088 4.617574 -1.2980101 2.0533335 -1.2927588 0.16439316 5.993376 -2.6192257 -2.2011385 5.5393057 -3.0191965 1.421506 3.329664 0.21007894 -4.9260187 1.2028904 -1.951005 1.5794643 0.57837695 3.5516303 3.820096 -4.972361 -4.807856 -0.27269617 -7.5107875 0.957027 3.496866 -4.975351 8.95158 6.347441 -3.7350726 0.3821888 3.147058 1.182032 4.0488167 1.135923 1.7610159 -1.6289803 6.3485584 2.171205 -1.120499 1.1831644 1.2105889 1.2654592 -0.22122273 -3.1713006 3.1202724 -0.63251364 -3.267194 1.5993518 0.25682366 -1.1498375 4.039119 0.6153154 1.697129 -3.5864 0.214113 0.107264385 -0.4891687 -3.0289736 1.2151617 0.24439111 0.95713824 -2.001736 2.24473 2.4471478 2.517616 1.4264412 -0.38266975 -0.63733906 3.627123 2.9305913 -1.7529263 1.4619387 3.168163 3.3698957 0.9201199 4.493533 -1.3782176 6.1225634 0.89569664 0.8098592 1.4773235 -5.604526 -0.9747169 -0.014065534 -5.8957734 -1.697949 3.6727767 -4.348397 0.97128206 -3.1514714 4.8215504 6.2264776 -0.9786998 -3.4860919 0.05409614 2.9451914 -1.0650457 -0.17599633 0.046235234 0.50265974 2.2211094 -3.6686852 0.1589766 -1.9493625 -1.1817633 -0.55558777 3.8070326 -1.1244785 -1.3137556 0.09105115 -0.2746475 1.1954308 6.1359334 -2.3379316 -1.3605477 1.6856532 0.63627154 -3.6447241 0.0059490222 -2.241111 0.5523088 -2.005185 -5.961389 0.764185 1.8269126 -0.6471118 0.11400372 1.937005 1.7221256 1.9835733 1.40193 -1.9584095 5.2332234 2.6179852 6.493444 -3.8256052 3.1486082 -0.38231656 1.3738182 -2.2346597 -2.243269 -4.608343 -8.258074 3.707056 3.6849265 0.7819163 4.641775 -0.7393568 -0.93784875 -1.6053358 2.4287028 0.5196074 3.4997337 -3.4123883 3.978357 -2.4928288 -2.3879616 4.2403316 0.6267137 1.1019281	Methidathion is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 5-methoxy-1,3,4-thiadiazol-2(3H)-one.
9543109	3.2228296 2.6293182 -1.4349333 -2.8312104 -2.9097877 -1.8769778 -3.461947 1.347243 -0.038953573 4.72599 0.882174 -0.9064586 0.58189446 4.116446 0.49843502 -0.47965673 3.6697338 -1.7567943 -0.96457154 2.9946976 -3.3430839 -4.3777633 -6.4371123 -3.1318185 -2.6809733 -0.27301875 1.5096303 5.8271546 -0.21345425 -2.3846624 -0.7066491 -0.85400516 -0.45448637 1.5875411 3.9113545 -0.14461145 0.36264467 2.7992196 -1.2999059 2.0772913 -2.608796 1.9194342 6.1893916 1.4658605 0.5623133 -1.4844658 1.4621763 -2.5158617 -2.7387722 1.4749871 5.0074534 -2.4932368 2.572895 1.0085802 2.5750349 1.7573822 0.21295933 1.2840053 -0.51372916 0.7730471 2.2863333 -1.6152751 -2.2185204 3.3319094 -1.4954795 1.8954749 0.38129848 -0.0014114231 1.4557395 0.27525884 1.2450855 3.2110174 -2.5173562 -2.1137385 -0.3253423 -2.6568434 -3.2607245 1.5746284 2.1437051 1.7646719 -3.7648716 -2.4106035 0.2237792 2.4861467 2.2325222 -3.178174 0.87989074 -0.8919941 5.0098453 -1.0024136 -0.6641923 1.129681 -1.0134116 3.330614 -2.374893 0.650911 0.4461562 -2.010332 -2.6114178 -1.0661454 2.3923657 -4.3944035 -4.66318 -1.322351 0.8706044 -0.1045523 -3.732338 -3.6094398 -0.97719306 2.7089505 -1.5892881 -0.23363717 -0.32063097 1.8553278 2.2354426 -2.7571826 1.3259621 -0.8575615 3.286267 2.930453 1.5292801 -0.6060419 -0.5686929 -1.353947 2.1134837 -4.478944 4.2973394 1.8690842 -1.1850498 2.8335876 3.1956358 1.5867937 -6.589758 2.7799523 4.9791827 1.5931932 1.5006659 1.3507537 5.545914 3.187456 -1.9934641 -0.7799659 -0.5371997 3.6521108 1.2147299 -4.554726 -0.3092111 2.2608957 -2.9220722 1.4986633 -2.2247581 -0.6670994 -2.8790474 0.68580693 2.9747488 -1.705984 2.816732 2.7131858 1.9875358 -1.188378 -4.1470714 0.9323995 -2.2370095 -2.7529614 -3.2371538 -3.3472316 1.6572472 0.9947485 -2.643806 0.13725498 -1.0943433 -0.376223 1.5946918 1.404017 -0.20875531 -1.1595255 0.08685156 3.8842025 1.3429768 0.68633336 2.5019252 2.2010455 -1.67207 -0.96826416 2.2756228 -2.195809 -4.029581 0.5205707 0.20095827 1.491057 4.2844768 2.859911 2.1253672 -0.8928304 -2.2613099 0.21685275 2.9243817 0.09796879 0.8230395 0.9631509 -0.79619163 -2.5438108 2.5505443 4.33409 -0.24621949 0.57621944 2.3346553 -0.66468215 1.6213619 3.9087617 -0.16975921 0.42852914 -1.7972763 -1.2360265 1.9566276 0.8316713 -1.5785263 -2.9442165 0.668689 -0.0015587658 2.4391105 1.3963736 -2.4505143 1.2003485 -2.398097 -1.5661803 -0.25649542 1.0166376 -1.578175 0.94188404 -1.0655829 -0.15999475 2.3157456 -3.2124598 2.390364 2.251988 1.1031241 -0.7539422 0.785273 -2.566731 -0.12871066 -1.0003814 -1.4736093 -0.7739764 -1.9974129 -1.3783242 1.1765243 2.7665443 -0.6626467 -2.024046 1.696221 2.4355917 0.4170443 0.73119384 -0.13901874 2.402759 3.566528 -3.2574577 2.0668912 -0.8800917 -2.786012 -0.4859593 -2.7273645 -2.3887932 -5.0675945 -1.0370016 0.14861862 0.5895174 1.9861097 -0.2344787 -1.972003 1.1419314 0.7416862 4.800083 1.2938224 -4.181507 0.5913307 -0.2772879 -1.8993024 -2.0744834 -5.530418 -0.8205896 -1.4072615 -0.2287128 -0.061234117 -5.0051613 -2.7205312 -0.73454595 1.786426 0.98102957 2.7655919 -0.17968455 4.0964346 1.0780445 -1.3980255 -5.416836 1.0797184 -1.0260879 0.35812217 3.4003334	Perillate is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of perillic acid; principal microspecies at pH 7.3. It is a conjugate base of a perillic acid.
146026602	5.714288 13.985613 1.7160108 -21.673256 -5.41673 -25.024931 -10.703653 6.276678 -14.251213 4.79462 17.262615 -19.789562 0.77843726 0.20086381 -2.2432935 -9.232164 2.3467417 1.578961 -12.122097 11.284074 -22.001722 -7.9341197 -13.099222 -18.700031 -7.423213 3.8118808 10.412382 17.675524 -8.1855755 -13.106017 0.9294912 -9.839661 -0.8890523 13.628954 9.070597 5.911941 3.8663094 5.231935 1.2957863 16.697508 -9.758008 -3.962104 4.7331533 -1.2539141 -16.465452 -2.9300451 7.835109 -1.3350017 -6.058567 12.552799 18.611221 5.439772 0.82241637 8.978085 6.134367 0.09321888 7.1912565 -0.52435756 -9.120167 -1.1497388 -0.15705556 -8.665243 8.018838 10.398547 -10.281311 9.1607685 6.8037767 4.09655 2.2592201 2.6598587 -1.2495731 14.402345 -15.070386 -2.8917289 -8.130436 -3.617471 -12.389918 5.969469 5.4855857 19.14544 -14.711674 -12.289927 -5.381957 14.683103 9.453834 -13.440689 4.255117 5.281917 19.394707 -2.102805 0.114417285 -4.281371 -7.4761314 9.846698 -6.123138 9.738034 -2.4110694 0.72100765 -16.493769 1.9620007 2.7454994 -4.671691 -15.872532 -10.272743 4.4923515 -4.9423656 -9.469817 -9.03559 -4.2203236 16.034515 -11.724575 -14.3443985 -11.801142 6.0583963 13.11371 -10.6299305 7.4453454 10.128872 10.115666 14.698496 6.236702 -1.9094375 -11.773225 -0.86399966 16.2917 -20.55803 24.403631 24.243801 3.13541 4.5327587 23.58647 3.7783105 -23.083658 15.617683 15.678892 -0.04217109 -1.9001034 -4.73985 21.55304 1.9503155 -3.8026679 -6.9872537 6.2453012 16.86956 21.207428 -21.801764 -2.8298182 11.867186 -12.76464 2.1039536 6.738881 -3.2628815 -17.122976 2.1146152 -2.1365674 -4.3243895 11.792135 6.1357193 12.387366 -10.477612 -20.420116 0.06072299 -12.970716 -17.318407 2.609054 -19.663513 30.123096 9.623207 -12.501671 -1.8648301 -10.121411 8.671195 8.697243 1.9436488 0.40839857 -11.092043 17.869062 19.95826 -24.800373 -23.384716 21.122868 1.453906 -12.803013 9.231755 13.642257 2.410615 -10.038603 7.0860586 2.6592617 16.115126 21.743498 11.632058 5.524314 -13.490412 -13.222461 -0.82988596 7.520923 5.2254133 3.3918903 -1.6184762 -2.7216904 -13.147505 5.0208125 12.586569 -0.39414433 -0.25527143 13.457955 7.8619924 10.449836 16.026958 4.4092307 0.31587487 0.82739866 0.89556193 9.766206 8.914301 -15.840711 -5.200124 1.8898844 1.201853 9.026046 -4.748563 -13.40007 -2.706947 -20.465155 0.28489482 0.7975697 0.28685436 -15.445514 9.827741 -0.9411289 7.7569737 -11.66373 -6.9108105 10.368992 7.3655 5.7014976 0.882602 0.8137958 2.5196397 6.90924 -3.2574425 -7.1351233 -2.8883238 -0.6338219 -11.32572 -0.56812286 2.0403013 -16.888832 6.703476 18.654999 13.470598 4.288226 5.909397 -9.805992 3.9177403 15.471842 -9.728201 5.801734 -8.406021 0.23555702 -9.649302 -7.685165 3.9342256 -4.3416224 1.4630432 0.78764445 7.105058 17.261248 -0.9288822 -3.0739906 -2.1235268 4.7936788 15.690503 24.326286 -12.739946 1.2513115 3.730227 -11.869666 -5.882933 -17.448 -4.5329027 -9.628015 10.117993 15.420109 -3.4114122 2.9413483 -1.2150037 10.770932 -5.3279724 22.331919 0.8378487 16.712025 -11.290356 -5.637129 -18.262497 0.12872398 -3.4685118 8.067467 8.511548	Beta-casomorphin-7 (human)(1-) is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of human beta-casomorphin-7. It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a beta-casomorphin-7 (human).
10047287	-3.0249987 10.344084 -4.759264 -3.8192403 2.2671983 -7.2711515 -10.837377 6.439464 -4.082334 1.9533856 5.544796 -8.566406 2.0343485 13.864732 4.69473 -4.258523 3.7148976 4.060436 -12.58447 6.5153413 -7.1085024 -0.54746383 -1.1310867 -10.041484 -1.1507322 -2.9522047 -2.4177089 6.94099 -4.521899 -6.960889 -2.408773 1.4328628 5.0786643 5.304839 1.7642771 7.8103366 4.2562375 2.380013 0.20825137 -0.8666246 -1.1925025 3.2595155 2.235967 -5.5939136 -4.413769 -2.3759098 11.589592 -3.9659505 -0.6606175 1.7847342 10.066956 0.46031898 3.1488526 6.574033 -3.8823426 -3.3140745 -3.6539752 -9.76522 -7.651584 -0.05142005 -3.3872607 -0.33129954 -1.4224423 3.4771829 -3.801324 3.7379162 -3.340962 1.9811771 -3.0525293 5.9459386 1.584128 3.1560051 -3.6572185 -1.6846409 -3.8869684 -1.195988 -6.792233 9.247999 11.055569 11.413284 3.0448444 -6.2022095 5.5827737 2.9669719 -4.978414 0.060973898 3.4475303 -1.2679675 9.7286625 -6.0315857 -3.686633 -9.679959 -0.058037102 0.58922786 0.71393615 2.2821145 -0.60152084 -2.8027098 -8.3136835 1.9157041 -4.8651857 -4.8764367 -8.784732 -4.6382303 8.827195 0.7538346 2.3357117 -3.6389525 -0.30045968 4.2498593 -3.1382563 -6.511658 -7.2510853 -5.536404 10.699778 -6.545109 6.27483 2.2151196 3.8656714 10.17095 3.686201 -2.6231806 -12.465957 -2.6141875 13.251836 -7.1050305 10.032127 7.4536858 2.4641364 2.90392 8.964974 0.6881892 -13.253943 4.0811505 13.515997 4.8314815 -2.5777276 -8.909844 4.7628937 11.109224 -2.6857405 -2.0933201 0.47249565 7.7483087 14.949001 -7.329775 -4.0461574 4.4606915 -10.786876 3.1472793 14.347955 -5.9494095 -18.933064 2.2583876 -2.648004 -3.2991107 6.4562883 1.0291622 1.1263648 -12.899162 0.042192526 -0.5051528 -9.660767 -2.4565675 7.8648095 -7.794539 15.397945 4.256581 -2.2538803 -3.9401302 -1.3337146 -4.734352 11.182274 -3.8801436 6.5652885 -4.576887 6.4454575 -1.2553563 -4.905496 3.341903 10.891567 -3.721519 -5.462822 -2.4357848 7.640553 -1.8308151 -9.343264 6.5180497 -2.007497 -2.7471514 13.908285 -2.9964626 -1.241638 -5.141797 -8.934718 -2.8190432 3.0504498 -1.8611202 -1.2815903 -2.0560098 3.1049159 -14.52212 1.255729 3.7226155 1.0225533 5.518274 2.1479995 -4.7331495 11.685321 4.130152 -0.61393106 14.321389 6.160392 6.9509215 10.954075 3.6504223 -2.109713 6.4035788 -2.1774027 -4.639573 2.0207968 -17.401093 -10.517662 -5.2206216 -12.459205 0.270557 10.840441 -8.089456 3.5048513 -6.948034 -0.7693695 11.917768 3.0021908 -3.2118688 -3.9837308 0.3296696 -1.6903276 1.3887011 4.4118834 0.14847328 2.0108585 -12.370327 -8.762119 0.0812144 -0.7599155 -6.327988 8.9264345 1.3783919 -5.879049 3.7327437 6.2012134 6.6931868 7.4162226 -2.1260123 -6.8339005 0.36278984 6.8855987 -9.181851 1.5254742 -10.9747095 -1.516965 -4.212853 -12.007848 6.369648 -11.53894 -2.0090263 -2.373965 1.5071197 1.6155444 5.704842 3.6431966 -0.15832496 1.4631 13.576511 16.317997 -6.1710005 5.3806925 5.100119 -0.9202297 -2.332209 -9.26143 -11.645724 -5.552096 9.968508 4.964935 -4.9043455 4.7951446 -1.8493013 7.0599713 -1.6990672 2.3287048 1.4182334 10.651031 -4.9745874 3.614423 -4.748892 3.2383132 2.2462842 1.4626808 5.7313633	O-desethyl candesartan is a benzimidazolecarboxylic acid that is candesartan in which the ethoxy group has been replaced by a hydroxy group. It is the inactive metabolite of the anti-hypertensive drug, candesartan. It has a role as a drug metabolite, a human urinary metabolite and a human blood serum metabolite. It is a benzimidazolecarboxylic acid and a biphenylyltetrazole.
146026582	7.6019907 23.99237 2.2411072 -41.41453 4.8465905 -44.438484 -20.777063 17.64511 -23.709122 13.685345 25.737528 -37.6532 0.16736728 -12.17616 -6.1795616 -21.748478 0.121095926 -0.3805756 -27.425528 16.885782 -34.65759 -12.828491 -29.050549 -32.335297 -14.324161 15.36479 19.256409 27.228214 -18.835566 -29.027637 2.7760403 -14.077362 -2.862638 26.894037 19.78233 7.008266 -3.732759 17.837828 5.7011166 32.207226 -18.883198 -13.354305 0.55481786 3.440765 -40.862453 -3.1797395 2.948849 5.2051096 -14.561431 24.526329 27.68756 6.673339 6.1200285 14.753057 19.69642 -5.9855304 16.58102 3.3381863 -16.371618 -8.656645 4.019734 -17.242842 24.049759 18.778305 -21.84668 19.829634 12.647842 10.342161 0.7043109 4.829801 1.8453538 23.900805 -33.222713 -0.7385949 -17.746899 -1.8776412 -19.308777 0.20783736 7.699379 34.66898 -36.2145 -21.258162 -16.47561 33.914886 20.77276 -22.327198 11.216906 15.587296 30.911442 1.2763895 -3.1527674 3.690612 -11.032975 17.590895 -11.614298 7.340919 -4.6775613 -5.8118343 -19.624737 9.510178 10.191769 5.3046346 -26.980242 -16.561628 5.4076357 -12.322562 -8.131599 -9.560569 -5.8304777 33.764587 -25.186964 -16.412664 -18.548204 15.135124 22.808807 -19.920036 12.677541 17.431349 19.638247 29.016012 18.159369 -3.2745042 -22.0749 1.0543114 20.157286 -39.5812 48.397633 42.848965 5.7186003 14.199954 47.42627 3.8782704 -31.53121 37.01698 27.386505 -7.5463414 -2.5571864 -4.817282 48.927315 4.326567 -4.3856378 -16.408623 19.543573 30.674833 36.783577 -39.02695 -6.338944 31.470549 -34.83875 2.5992317 11.918805 4.1205754 -19.18936 2.394456 -5.4194055 -5.572515 28.233942 17.599863 32.022552 -14.94577 -42.89336 0.33222568 -24.100021 -32.069393 9.361353 -36.52527 50.136852 18.112076 -23.806894 -0.087620564 -19.81242 16.469164 12.382788 1.9954294 2.940805 -20.867363 37.28144 39.879967 -46.323093 -53.926487 30.748178 -0.9964555 -17.403112 12.337241 27.315454 7.075214 -12.324106 4.885044 15.976699 31.711624 44.468044 31.865097 5.5890937 -19.43902 -27.088932 5.628305 10.069439 10.6817 12.067338 -2.0515656 -11.855104 -24.872753 9.821217 24.813385 -3.6928296 -6.5080976 24.734238 21.995039 19.245754 31.69495 4.382136 3.3479707 3.1744747 -7.4101934 14.1718025 16.083954 -28.564308 -5.5267286 10.252586 2.752753 13.798967 0.42230868 -21.84882 2.425829 -38.9202 1.0875659 -10.039591 -3.7464247 -31.576038 24.121151 -10.480612 3.5797007 -32.082912 -10.944051 19.27047 18.422785 23.399122 0.14246655 3.7867541 7.5514154 19.128275 0.43611228 -12.337592 -6.388558 1.4452046 -19.452578 1.1995348 2.2380767 -23.516272 16.88848 38.442585 15.161367 3.62409 20.349688 -12.304253 12.980094 31.691217 -28.364567 9.560065 -12.470256 4.626329 -22.048515 -9.688084 -1.2232519 7.1675763 2.4078548 6.9314656 19.827385 35.494987 -5.909023 -15.210208 1.6615 14.34897 22.601252 37.073444 -16.046684 -1.6543183 0.21523686 -17.89469 -10.046747 -21.607052 -8.666381 -13.4104 6.799277 31.094112 -7.0538664 1.6877762 -1.7315927 15.27351 -12.3389 43.919575 -2.5102413 24.76501 -14.410283 -7.5742145 -33.428307 5.942582 -1.2077582 20.233772 16.271214	Apelin-13(3+) is a peptide cation obtained from the protonation of the N-terminus amino group and L-arginyl side chains, and deprotonation of the C-terminus carboxy group of apelin-13. It is the major species at pH 7.3. It is a conjugate acid of an apelin-13.
45489773	-1.246867 3.800004 -0.45103124 -1.7447824 -3.2178254 -4.8597207 -2.150311 0.517044 -2.240797 0.5382341 3.53322 -3.8488936 -0.7786258 2.356329 0.17754164 -0.38722733 -0.1813257 -0.7907808 -7.041722 1.8851377 -3.8150115 -3.1326156 -1.2684535 -2.0708354 -3.3072896 0.9658762 1.3449414 3.0939684 -1.2570388 -2.6372225 1.2491987 -2.328647 -1.0761174 2.7529824 4.164977 3.5289497 -0.3673302 1.0092046 -1.8339384 1.9731742 -1.1895025 -1.1268163 -1.7190185 -0.9801687 -2.2447107 0.9600025 1.0393646 1.0396631 -1.3034885 3.0482123 3.2905998 1.1366842 1.1711347 0.93605286 1.5877677 1.0509467 1.1996601 2.078102 -0.9431728 -1.9262675 -0.10202095 -3.6435752 2.7270176 3.268343 -1.4405737 0.48842758 3.0586627 1.0565412 -0.9177038 -0.9774778 1.3008465 3.5195947 -2.1606834 -0.13304117 -1.5397993 0.33824974 -2.736301 1.3827043 0.85779256 3.3090727 -2.6372643 -1.3102663 0.31527337 1.8830564 1.122139 -3.2633514 1.093409 0.5423769 4.0157385 -0.242113 -0.8147439 -2.361766 -0.098175466 0.39913702 0.26076424 2.7789078 -0.17307752 0.93714815 -1.9666601 0.58571523 2.215174 -0.34832245 -2.2166748 -2.437242 1.0221148 -1.6614597 -2.8539615 3.0965874 0.14120838 -0.48676485 -1.8499663 -3.2760596 -2.5253394 -0.44889528 1.1606936 -0.6279442 -2.3125749 2.5365093 1.6997368 2.5215483 1.1472757 1.8416775 -2.4281206 0.60304165 1.1471637 -2.818752 3.361827 4.0820956 -2.4851968 -0.143391 2.5206387 1.331137 -2.5872755 0.3629575 3.0677693 -2.0687811 -0.6579386 -0.76208055 4.3578367 0.32523513 -1.0211272 -0.6359546 -0.37626213 2.8712535 3.1911235 -4.2260404 -0.47438994 1.2517701 -0.8462261 -0.9873675 0.35437515 -0.7064529 -4.85643 1.7000661 1.6375093 0.13206685 1.6365093 2.0166698 2.5200717 -1.6209161 -1.9647828 1.6618081 0.2153727 -2.260771 1.786552 0.51459754 3.5752935 0.26956376 -0.011632502 0.2781649 -1.1630917 4.730463 0.3582517 -1.3372449 -2.3652248 0.3080127 4.0611753 3.29249 -2.0709095 -4.546563 -1.1289662 -0.46306401 -3.75472 1.0800126 1.7160544 0.38975322 -0.5970085 -0.18199451 2.36828 1.8357751 1.6085074 2.9884913 1.22439 -1.7707642 1.210136 0.8651056 1.8889859 0.7902238 0.27906582 -0.4740662 0.4464943 1.4499086 1.3895769 1.0942849 2.3690507 0.50185806 -0.17459044 -0.13787292 2.6088655 -0.17644198 3.0421462 -0.6188379 -0.06392736 0.7482929 -0.91964996 1.2469511 0.09834735 0.3920764 1.581071 -1.2525021 -1.2317514 0.41894153 0.21729977 1.2045505 -2.2907472 0.24886656 -1.8344574 1.1380016 -2.5895882 3.3023217 -0.1728054 1.4952457 -0.4688623 0.1593349 3.1353858 -2.905366 0.16829994 -0.6596502 -2.4895759 -2.3219502 -1.6481215 -0.1264826 1.3370535 -1.2389139 3.6333401 1.4071443 -2.444364 -0.8181344 -1.6905293 1.6440159 2.3056972 0.9254358 0.7307288 3.4548478 0.24849057 -1.3444872 1.4949435 -0.22013983 -0.4610536 2.0171437 1.2048343 -1.5126287 -0.90581715 -0.47879156 -0.14612913 1.4543949 3.014845 0.63191706 3.0064414 -1.6393818 1.3901668 -1.7604638 -3.1411524 -0.6060163 3.4157596 3.336628 0.4249004 -0.1160007 1.1048633 0.16364251 -1.6255294 1.2836246 -0.10053198 2.977861 4.4470716 -0.16480593 -2.3575249 0.9911819 2.944455 1.9941666 1.7249362 -0.24672085 3.5984101 -4.455098 -1.7980032 -2.683379 -2.8510149 0.20726041 1.7162538 0.29516706	5-deoxy-D-ribose is a deoxypentose that is aldehydo-D-ribose in which the hydroxy group at position 5 is substituted by a hydrogen. It derives from a D-ribose.
44468395	-2.0025046 5.1193495 -3.3445992 -4.151307 2.1079295 -5.480739 -7.745622 1.3666265 -2.5771482 0.55363244 7.3273053 -7.168704 1.8246881 11.400797 5.9139075 -0.41239068 2.8947482 1.3626654 -10.661019 5.48672 -4.092314 -3.4104326 1.6710362 -6.221567 -0.19489893 -0.6119878 -2.2049184 6.5739617 -2.263785 -2.8097851 -0.06754753 0.9527787 5.4168777 6.2303777 0.15442249 5.587485 0.482918 1.1700373 1.1477568 -2.821455 -1.858699 1.576751 0.59254205 -5.357736 0.69057286 -3.1610935 10.159429 -6.781332 1.0321901 3.9099493 5.847559 -0.10157287 4.9877114 4.0158463 -1.7176564 3.1828337 -5.126436 -4.2240624 -5.0256367 -1.7877249 -2.3651006 -1.9238607 -1.7832572 3.334786 -1.6004858 -1.2387086 0.12134058 1.8361498 -3.5588439 5.833413 2.6527941 2.041322 -1.2517953 -0.9581286 -3.072434 -2.5498827 -6.368418 8.440469 9.770095 7.8756137 2.564094 -4.5811243 1.2172956 -0.19236031 -0.43025565 0.17616025 0.0021502078 -1.7349344 11.055668 -3.8811133 -4.102157 -8.042719 -0.09216212 0.71134543 1.9666723 2.9446054 0.79030925 0.265508 -4.835919 1.7749345 0.6098078 -7.563957 -7.2043643 -3.2957392 5.2212033 1.5587043 -0.8922831 -4.0981946 1.0528454 1.8252218 -4.269318 -3.8835254 -4.816702 -3.7829897 6.727756 -4.2976995 2.924911 0.4840686 0.8309009 6.139332 4.2000666 -3.1358747 -6.227752 -1.2240717 9.382474 -6.2243834 6.894843 4.2918663 -2.359027 1.7275062 3.01547 0.1567858 -9.331562 1.27365 10.194979 4.923343 -2.1012142 -4.4625497 3.4235523 6.4660077 -3.1632245 -0.51554954 -2.0048604 3.068083 8.768729 -8.276679 -3.560497 2.1270144 -7.8607736 1.9356434 9.688495 -3.906983 -12.061533 2.8793232 -2.9562666 0.19293286 5.6004543 0.8312572 -1.3339467 -9.713953 -0.24346763 -0.4409771 -5.470253 -1.4964995 6.9986205 -4.9209905 11.676748 4.5868397 -1.182751 -3.5170937 -0.73702955 -1.1269461 8.205822 -2.4911966 3.86709 -3.4554043 3.8287714 -0.91591734 -4.043886 3.5341432 5.641153 -1.2544607 -6.254529 -4.3701053 5.197107 -1.3399096 -6.8292747 4.7336516 -2.1820953 0.07712579 8.696361 -1.7091113 0.74084926 -2.0380054 -6.4278283 -2.9371448 2.549379 -3.8027272 -1.225197 -2.3666015 4.6516867 -9.729661 2.867221 1.8041726 -0.5057791 2.266411 -2.0472267 -2.0001276 6.9101734 1.8072357 -2.5161095 9.396051 3.9869466 3.816285 5.8982 2.7550294 -1.645747 5.0014405 -2.0604885 -2.5624754 4.5475626 -12.176531 -6.0285535 -2.7199857 -7.0950904 -1.2713126 9.485393 -6.7808414 2.7854946 -6.1480346 2.9772136 9.744931 3.293491 -3.956595 -2.6200795 1.6605146 -2.6692472 1.22122 1.796931 -0.005242679 0.67513657 -7.6210423 -4.552177 0.86761606 -0.6304943 -2.1581316 6.3675294 0.35913566 -2.9836817 1.4267082 0.6956969 5.7206388 5.308756 -1.4443399 -4.758168 -0.8319984 3.9804988 -4.6543255 1.6486206 -7.7794995 -1.1068839 -3.9016836 -7.160092 6.2453365 -7.4313226 -1.2391146 -2.1605003 2.0255253 0.79479074 5.8831434 2.7147489 -1.9915836 1.6419823 10.545027 11.216289 -5.8815136 4.703109 5.2360578 0.5499644 -1.0037563 -8.079111 -7.881989 -4.8200536 7.7846236 4.3557224 -3.297864 4.947364 -0.80571043 4.705162 -1.3357395 1.6003263 2.5499587 5.5224385 -3.0709915 3.6805074 -3.8770993 2.5929778 2.1384804 0.83730465 3.2915041	ICPD-26 is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-chlorophenyl and 4-methoxyphenyl groups respectively. It has a role as a Hsp90 inhibitor. It is a member of thiadiazoles, a member of resorcinols, a member of monochlorobenzenes and a monomethoxybenzene.
16136912	-15.478218 24.539223 -14.300254 -6.610684 2.447765 -44.32175 -14.32824 4.0101137 2.4233966 6.4899364 15.535947 -34.6253 -10.655421 31.124212 15.313495 1.0541546 16.757788 -4.1231527 -63.267166 25.762932 -26.71546 -38.284496 -13.118927 -25.462236 -9.133547 13.029189 -1.9693522 35.147026 -5.617614 -22.622362 1.7358565 -15.253006 20.952261 35.141644 23.88349 16.369364 -9.898791 13.680445 -5.4593363 -3.099843 -20.450762 12.747099 0.21774952 -21.34334 -10.107959 -17.604801 21.736767 -0.86116654 2.3626864 41.110657 23.88229 -9.044581 27.941408 14.477838 16.697884 9.956951 -22.361023 1.8664999 -21.767735 -7.3626313 0.73338497 -5.035589 -2.2652826 23.034342 -14.825717 -3.251626 19.297493 26.284718 -7.4287124 -0.8188124 3.3481247 17.560863 -23.197256 -2.2477005 -0.90137607 -22.620129 -41.214634 42.085236 34.655754 34.642242 -1.9104682 -24.281517 -3.1254165 14.014096 7.5485144 -10.327693 10.576565 -7.136913 44.215054 -15.714166 -7.9181213 -21.445963 -4.990154 9.706052 -7.845914 14.313422 9.556257 7.43965 -21.18145 -7.5642943 11.885908 -28.083437 -44.786873 -6.6938167 41.586285 7.4718714 -4.5575047 -18.340864 2.9516397 25.702133 -26.618523 -12.303525 -13.501466 -11.321202 44.60351 -25.701475 14.002136 2.7382007 17.544724 34.648212 20.900064 -2.0657609 -35.74924 -11.087145 42.376923 -51.368393 49.09874 27.197777 -19.3348 23.606657 19.99114 -4.307845 -47.35742 32.699406 58.993786 23.054878 5.032596 -15.420072 34.360653 38.96994 -13.170874 -12.380617 -0.554515 21.649994 55.732193 -31.814995 -19.542393 30.151592 -43.182182 1.8763337 32.468494 -6.591385 -62.90526 9.472946 -6.2609386 1.7827709 51.509808 9.726667 17.76892 -39.345596 -27.524885 2.174542 -32.22468 -12.804827 24.366238 -16.064402 74.55103 31.11847 -33.838123 -26.925152 -3.687541 22.900997 35.538887 -13.78104 1.8775121 -19.069658 26.55756 24.570522 -19.921045 6.2425103 -0.042879038 -1.1617157 -38.6256 -16.685175 20.551615 -12.830905 -21.018105 8.433687 12.017086 0.6130617 35.802383 9.205684 6.780561 2.6848192 -19.016283 1.6730298 21.269901 -5.178271 -2.837227 -1.571214 6.945303 -38.334927 18.909872 34.850193 9.433245 3.417377 -1.9346502 -9.496175 17.832045 14.855868 0.7638414 20.066507 1.4254495 -13.242558 17.390709 17.275835 -4.97601 9.110815 -5.3785343 -13.06767 18.124819 -44.639484 -24.564539 1.06117 -35.34961 -20.450573 8.27707 -16.105833 5.7671013 -4.6642385 12.235156 35.27644 13.057099 -6.171575 -11.479777 0.85387695 10.643788 -0.017027505 -13.644444 -13.380755 -0.7085252 -21.828915 -19.490839 6.071779 3.6742775 -14.769549 16.362425 -5.16714 -14.843362 -2.454483 23.716135 29.136316 -4.54008 14.467682 -12.66802 14.141967 23.098742 -32.138187 -3.3719215 -17.005373 -14.009015 -22.938137 -25.048883 9.229309 -28.188377 -6.3580856 6.0043774 11.791343 19.40947 12.845717 11.91895 -16.762993 -0.33090574 35.652924 50.38912 -9.020474 14.186941 16.439598 3.8852725 -2.0294259 -45.072197 -32.016865 -15.503773 32.451748 30.862902 -27.48639 -4.1662517 -2.4873252 44.0988 2.9263108 8.621063 -13.217122 47.92148 -13.760743 10.896011 -34.433678 14.106901 -7.3484397 8.737761 22.196978	Oritavancin is a semisynthetic glycopeptide used (as its bisphosphate salt) for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. It has a role as an antibacterial drug and an antimicrobial agent. It is a disaccharide derivative, a glycopeptide and a semisynthetic derivative. It derives from a vancomycin aglycone.
2724063	0.7614945 6.539571 -0.40086767 -3.0156193 0.029367976 -11.54123 -6.722146 5.347575 -0.11301583 4.2972145 12.164373 -8.432855 -1.0595728 5.8334656 4.958446 -3.8643963 -1.6834422 -0.076010674 -10.086126 3.9418688 -9.352203 -7.0411177 -0.15068465 -4.889234 -2.6890745 -0.62896174 -0.8290867 4.8489003 -4.536548 -4.0005064 -5.6874175 -4.06195 3.1382978 3.8504508 -0.23125808 6.861025 -1.3576126 5.829951 0.660053 2.9680648 -3.087263 -3.8078928 -0.10363504 -1.3497559 0.4606527 3.7605546 10.173903 -4.9599514 -5.4046254 1.2960583 8.253646 -0.6454388 5.130647 7.671866 0.21414699 0.14145686 -3.2166712 -2.4072978 -7.388818 -0.37594792 3.2350712 1.1694356 -1.6629218 -4.4962053 -1.328115 3.5854864 4.6582136 4.7080064 -0.8741091 1.3794075 3.504159 -5.115596 0.28765148 0.8149497 -4.383928 -6.4093833 -3.044033 6.0544252 13.412375 4.22098 1.5503144 -9.380814 -3.9412737 -0.20530662 1.1352428 -3.6389427 -3.8325028 3.5777042 4.6736975 2.77112 -0.2885977 -3.705421 -3.7340393 0.536895 -2.0063026 3.9981089 7.987693 -4.52989 -5.0223436 2.3922882 -3.5920105 -1.1598256 -6.015244 -0.7940623 -1.9295092 -2.160462 -0.057742845 -5.6952195 6.84536 -0.39257967 -11.876669 -0.32137492 0.16363436 -1.2691926 5.1820464 -0.8552097 -3.120429 -2.4287694 0.92561424 9.0276 8.3247 -2.8882463 -7.631721 -9.49802 8.441023 -3.2981706 5.979232 4.747674 -1.3272585 1.8196746 -0.36281088 -5.1124134 -5.9844656 1.9211811 3.563648 4.49257 3.7881212 -11.632471 4.424427 4.0387363 -0.24562341 -2.1144185 -1.7547014 4.5219445 11.512888 -1.4758359 -2.2757044 7.988976 -1.1302692 -1.905466 7.6227016 -5.218499 -7.9559064 -4.733635 0.38275778 1.0608828 6.0200195 -1.0158309 -2.686305 -0.051287934 -1.887371 0.7371926 -6.5358047 0.85438085 5.5276623 -5.447726 7.6162753 4.3095984 -8.234767 -6.5917134 4.758379 2.1590092 6.7112494 -6.136027 5.752635 -0.71349335 10.838441 4.6372557 -2.8866754 1.942846 3.5173151 1.58548 -7.1582804 -2.98031 -1.0356265 1.990026 -7.156978 6.2251663 1.2658509 -0.8673316 7.2105317 4.9856086 -0.21686916 -0.22957689 -11.577949 -2.937854 5.2850847 -1.9790047 -3.9678483 -2.8650994 -4.2693176 -11.029415 6.116737 5.9199 -0.046061754 0.9251049 1.9887996 -1.7429976 7.03792 7.2530546 -6.4870253 8.02146 -1.5340731 5.1989403 5.201388 -3.293636 -0.25146446 0.9152656 -3.458853 -1.2154878 1.0647814 -7.238803 -6.579033 -3.1246796 -2.43655 -4.596281 14.101359 -6.3476315 5.152663 -6.903408 2.1052337 11.638213 2.9797964 2.0021563 -0.0065819025 -0.39139527 -3.8426147 1.8409256 3.0979793 0.486562 4.5793805 -8.254559 -6.354117 1.599222 1.5756321 -0.76312715 9.426968 1.3687369 -5.980646 3.148433 -0.22939806 8.538991 8.901481 -1.9969269 -9.834202 -4.559162 4.457708 -5.7653527 3.6851542 -9.277806 4.4872065 -4.872381 1.3291715 6.302271 -6.0694757 -1.7396879 -1.7944187 4.3853717 3.3441858 6.433516 5.6439376 -0.06998479 6.4102697 14.686634 14.246557 -3.6858647 9.32965 2.3180318 3.5317311 -2.5325809 -8.973194 -7.2082686 -7.1544123 5.3322854 9.337089 -5.579273 4.519642 -1.2123201 4.60957 0.66896975 10.66059 2.0527403 6.3674393 -5.9681134 5.994275 -1.5899773 -0.8449629 1.1730632 6.8047523 1.9408165	Naphthol yellow S is an organic sodium salt that is the disodium salt of 5,7-dinitro-8-hydroxynaphthalene-2-sulfonic acid. It has a role as a histological dye. It contains a flavianate.
45479326	7.329225 23.745913 4.686961 -9.176916 5.3720193 -25.364553 -5.8072677 16.62234 0.6290605 17.496443 20.105606 -15.8922415 1.5881531 10.009204 6.3660693 -9.08746 11.477188 2.1020637 -37.412945 15.200494 -19.840155 -16.99661 -19.531712 -20.991182 -18.976479 9.169334 5.153042 23.214647 -9.812471 -15.750869 -0.099558346 -2.512356 1.667736 17.722517 25.749584 10.681289 3.3372173 24.78108 -0.39802867 5.770381 -11.157603 -5.3143754 -5.591026 -7.823625 -22.85743 0.37679148 6.5184736 1.0208615 -4.43823 12.556293 24.167585 1.9347682 16.35956 14.575432 19.520279 -7.6008368 1.3729898 1.010131 -7.3248177 -14.734008 4.6022434 -16.808573 9.984719 24.297462 -2.6895964 -0.45791394 6.0601015 0.8181876 8.882501 -1.2404281 3.1363335 6.389168 -22.112123 11.077566 -1.093252 4.6821218 -19.786049 14.240993 8.279068 8.29544 -11.075429 -8.871327 0.86932147 14.868524 3.203379 -2.6461096 11.202073 6.4144516 21.705072 -14.820867 -4.034357 1.5804598 12.191784 2.8729224 -6.893822 -2.4487064 14.000912 -3.3013763 7.308613 6.196809 12.963486 10.066636 -14.94614 -2.3390527 -6.3526354 1.1553078 1.8887925 0.35936263 10.8639765 25.275845 -19.523762 -2.8928938 -17.952562 -4.7343483 11.611166 -2.3324056 -7.646367 4.7457685 16.738682 18.666302 23.960114 -0.17314246 -23.837048 -0.23717615 15.677513 -30.844524 31.450407 20.23405 -6.567038 24.885609 17.549944 -4.9711704 -20.086792 20.30357 30.763601 -2.73718 9.813928 0.3400632 32.99454 18.05839 -3.9439363 -5.2369695 6.9678874 18.984612 31.99135 -30.442476 -9.615064 32.008068 -29.55148 4.2216277 15.638715 -0.6467872 -28.690907 6.3288527 -8.491392 6.920614 19.126621 26.685583 32.3132 -13.46086 -19.191095 4.541036 -23.151016 -12.471794 13.0785265 -9.147389 30.438461 17.40336 -16.320616 1.3849083 6.6784377 14.304019 11.028961 -6.246161 1.5981611 -5.37839 31.3254 9.6901655 -6.410706 -6.202909 2.3009496 -1.3839167 -7.8152556 -1.6697053 20.939201 2.9113948 -5.028504 -5.9996514 5.3901467 2.0385396 17.660252 17.271782 3.1439621 -6.0788856 -4.0404334 11.417465 6.096601 -0.67713386 1.7763819 -0.18271813 -9.465864 -9.848796 14.596003 15.619276 3.9626133 -1.236594 2.667544 -6.7763433 12.631506 11.607653 2.060089 7.0301056 4.084807 -2.5826042 3.423722 9.257254 -5.6220107 4.1650734 16.88843 -3.8433115 -5.7289762 -2.0991588 -11.056996 11.0046425 -26.521143 -6.551379 -10.348215 0.73905146 -1.5120184 1.4451048 1.5792098 12.206937 -6.787111 -8.735492 0.71440136 2.2421002 23.823914 -4.9203906 -7.6786914 -8.140368 4.9831223 -1.0094668 0.67749846 -7.34537 11.506648 0.83464867 0.49504265 -9.75185 -5.903374 6.0453806 18.391098 8.92605 4.838177 1.4113431 0.66578585 5.03283 9.7965765 -23.779823 -10.597731 -6.1475024 -1.1842337 -11.660029 -6.7834344 -6.1621614 6.7279463 -3.1796448 12.703041 -0.14194447 13.485111 -7.4580345 -4.792118 4.750626 12.56623 -0.8606951 19.91759 12.659919 -3.9571602 -11.034049 4.8858657 -1.7055221 -3.9554787 -4.078447 -11.221902 1.2382711 15.910148 -6.6565332 -0.10426374 -9.532906 13.211206 -0.7207818 16.525316 -3.4349115 18.308994 -4.4649434 5.2691984 -17.233988 0.36396638 8.601994 7.0223103 9.056248	(9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-hexadeca-9,12,15-trienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA(4-).
86289894	0.2922425 8.088987 -1.1142831 -6.67415 1.1360751 -14.151208 -4.4133506 6.6111584 -1.5146028 3.3654842 4.074414 -9.990003 -1.5345862 5.218168 2.0271583 -2.2288647 2.624508 2.0664408 -19.615135 7.776398 -9.697878 -9.940105 -2.4964616 -13.750434 -5.8088455 3.1318285 0.552777 13.955998 -4.977679 -8.167786 0.16450055 -5.090306 0.45165503 8.423413 11.670344 6.9073844 -3.3312664 15.007488 -3.9349456 6.079718 -6.5139084 -1.2928336 0.03541845 -3.7437658 -9.573084 -3.92416 1.5905334 2.682988 0.30354634 12.671519 10.270444 0.48295403 7.9719257 4.438862 6.5039406 -6.9325957 -0.7881905 -0.7739829 -3.4951942 -2.313052 -1.750024 -9.392507 2.2287343 13.597638 -1.1327593 2.44407 0.6853889 1.5745232 3.0572445 -3.1852727 -1.0601366 4.9180164 -9.252257 6.7472477 -3.0760725 -1.4230851 -10.589921 10.896505 4.482367 10.544833 -9.442758 -4.2612405 0.82627934 7.5753126 1.5054729 -5.8293605 5.5543103 1.0526677 15.237533 -5.694115 -1.4717207 1.5114859 2.214176 1.9807699 -0.4820997 0.0030801222 1.0950458 -1.3920082 -1.7354741 1.2596729 4.095645 -0.051213197 -10.199834 -5.299103 0.93881327 4.5276155 -1.2696605 -4.414822 0.37450495 9.835158 -6.1154776 -0.8364418 -7.6049747 -0.85063815 9.5094 -6.811185 2.035577 6.6463165 7.855607 11.580938 10.123155 2.7756464 -12.2615595 -2.1276712 7.594688 -19.386787 14.36393 12.946753 -4.7631807 5.778369 13.274131 -4.1399302 -13.478482 9.838539 14.415626 0.49201727 1.4804931 -2.414416 14.612638 8.272483 -9.145669 -0.46142906 -1.3160449 7.6001067 19.355162 -15.54298 -5.9277735 12.556242 -12.739766 4.0882726 8.901739 -0.29313534 -16.472382 4.3362403 -3.3636723 3.6894827 13.05009 9.748387 15.899057 -7.4457483 -13.8301325 2.0710275 -7.8872867 -8.127843 6.1749644 -4.1078587 18.19894 11.492013 -8.850414 2.3600223 2.7172582 9.276999 4.079512 0.3155104 -0.4648774 -3.3504353 14.564157 8.748871 -12.120235 -11.93142 5.7017016 -0.7593647 -9.604619 0.9821634 9.166946 1.7898034 -7.465377 0.70374984 4.433246 7.266557 10.687384 10.257261 -1.6648047 -1.7402623 -3.3476658 2.420844 5.262253 4.6805525 3.2926588 1.2814745 -4.822422 -5.799766 6.291385 8.513709 3.5773058 -3.6237183 2.4816952 -0.9390695 5.0129848 6.045835 -0.90706056 1.9877988 -0.36240405 -7.5278764 2.3234262 2.3854551 -6.7895975 -0.6916456 5.7067146 -6.1671 -2.043867 0.057985082 -6.627426 4.305712 -19.345142 -1.071426 -5.661524 1.8806182 -1.7897359 5.3227873 2.6687298 6.8333926 -2.0883183 -3.6739058 -0.33288196 0.36092126 11.343741 0.5965023 -6.4150357 -2.1319978 -1.3153589 -4.503152 -0.5415369 -1.4876877 5.787417 -0.32032543 1.9228456 -2.7308626 -7.2497463 3.3867779 8.970521 4.021914 -1.8011382 2.2685487 -2.4388845 1.2143972 7.521867 -13.224402 -3.0165281 -2.1779404 -2.2316866 -5.9552155 -3.8675883 -2.331607 0.053407185 -0.6196154 2.134823 -3.8138208 8.418753 -1.4114552 -1.0994055 -4.262201 1.9426723 6.9941535 12.534375 6.2890263 -0.43705192 -3.8655722 3.395029 -3.947224 -8.432082 -7.1498246 -3.3487303 3.6709762 8.414078 -4.3056016 0.60219896 -2.8945613 9.819869 1.0827253 7.863793 -0.50490475 14.473876 -5.236529 1.8554752 -14.518974 2.832387 -1.7474585 5.321926 8.2463255	Ibha#28 is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#28 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#28 and a (3R,15R)-3,15-dihydroxypalmitic acid.
56927817	2.3614864 11.405155 -4.511716 -8.349598 1.0396802 -6.5836425 -15.205497 4.830398 -5.7507725 3.1003764 12.282477 -11.40444 1.1412518 17.901665 6.244609 -3.0118668 8.106541 1.8959863 -11.392564 8.383784 -5.8720684 -0.3291983 -4.229365 -11.172906 0.58048904 -2.2092223 -1.8454524 13.619416 -5.816073 -6.3784714 2.3144603 1.2299976 4.379168 8.146671 1.1366305 6.190023 3.717756 5.6282 0.3799129 -4.8506184 -2.7538714 3.7807415 3.8688757 -7.345971 1.2257426 -5.3517227 13.282089 -9.712655 1.119659 5.272332 10.74103 -2.787414 5.614132 4.6024013 -2.047764 0.018268555 -4.6483707 -5.970943 -8.159836 0.047160804 0.828997 -1.8256495 -4.5918026 4.9329305 -2.1083724 1.8651478 -2.1929426 0.4304291 -2.5213172 6.142822 1.5059905 -0.5118267 -4.0486975 -0.97233677 -3.2795424 -1.2691143 -7.7719617 13.306086 14.712136 12.632127 0.58135194 -6.683701 2.4801853 4.214085 -1.1077619 -5.074776 0.03805672 -4.7930455 16.231182 -7.175195 -4.8007197 -10.378204 -2.239638 0.7510028 0.32109812 5.1833878 -0.12758945 -0.5822381 -8.168546 3.3517709 -3.870223 -12.015091 -10.90046 -3.7029598 6.644509 3.5511234 -1.1475519 -9.641581 1.4241047 5.6942854 -7.1751237 -3.306177 -5.3843575 -3.7443283 14.23033 -8.245039 3.2381456 2.8872495 3.9812777 10.657492 4.3393846 -2.40878 -6.462952 -0.5733845 15.115618 -12.332866 13.310421 8.06335 -0.5458875 5.333621 6.4387326 1.9953783 -16.000767 4.7881255 12.120515 6.0036955 -1.7004635 -5.3689675 4.5600605 11.594217 -4.830489 -2.1383877 -1.3328209 4.928181 12.492998 -9.803595 -5.6919785 5.6875033 -11.286693 3.5247111 11.558442 -6.8782306 -17.190315 2.521182 -3.6938481 -2.177677 4.0120964 1.663925 2.4763846 -11.903526 -2.1261165 -2.326863 -10.889795 -4.514008 9.092975 -6.762564 14.441069 8.079883 -3.7756681 -4.2414584 -1.0520511 -2.562636 10.084846 -2.6728117 4.2924256 -3.7031596 4.8777256 4.0528154 -7.7169785 2.7954807 9.333809 1.0488604 -7.234809 -3.2409143 6.02866 0.04154179 -10.321149 7.6821117 -2.3155968 2.6090655 12.556767 -4.3435073 -0.1855008 -3.002445 -9.148156 -5.3385344 1.8799114 -3.4005883 1.2134458 -0.2485987 6.245763 -13.049731 1.1331924 4.079637 1.0311263 6.7876525 0.4656428 -2.6914513 9.530232 7.6989517 -3.5872726 11.8065195 4.3417354 4.6772375 8.780709 3.0798976 -0.4876275 4.0076137 -4.320755 -3.1950133 7.8997645 -17.287958 -12.448489 -7.2052226 -10.321897 -1.3178921 12.99473 -8.896879 4.6864123 -5.070588 0.8436942 13.81681 4.8395987 -6.959468 -1.3592494 3.1482985 -4.7338643 3.2358556 2.3548956 -1.0798386 2.8534055 -11.564697 -9.584958 0.19846454 -5.9527545 -5.751768 9.061496 2.7985442 -9.037764 2.544166 4.1062884 10.648758 13.400308 -1.6289864 -7.3206787 1.0091729 6.9822984 -6.5458584 2.4385362 -14.376401 -3.0349889 -3.3304272 -10.785851 8.44877 -13.228145 -0.86000323 -5.8859367 0.6251827 1.721701 8.793746 2.8793857 -3.4235342 1.4028546 14.011505 18.80156 -12.491448 3.8910234 7.499098 -1.4919264 -0.7927761 -15.34818 -11.115441 -7.967186 13.007891 6.60573 -6.6324477 5.923512 -1.6734416 7.3437905 -2.5585277 1.8362968 1.1874477 14.612531 -6.8868556 3.2136903 -9.845294 1.915251 0.16351113 -1.7880334 7.076489	GR 127935(1+) is an organic cation obtained via selective monoprotonation of the piperazine ring of GR 127935. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a GR 127935.
25200425	-1.1890708 2.4361572 -2.828071 -2.088429 0.9121481 -2.7888243 -4.9065995 -0.25384918 0.6875789 -2.8012784 4.8750086 -3.379775 -1.482993 2.9765692 1.5573566 1.7513978 2.72513 -0.61014676 -8.432397 2.4230216 -3.5658667 -4.424912 2.1325173 -2.28299 0.4733442 0.09033414 -1.0552113 4.432338 1.1974007 -1.6034032 -1.8909945 -2.7640038 5.863698 4.204985 0.05786653 4.6897435 0.6600448 0.40298116 1.2793258 -0.95528036 -2.410798 -3.2355022 -0.26084137 -5.898843 0.7187251 -0.6118939 4.413667 -5.2308908 0.12969923 2.3032403 2.219084 0.70549804 5.1860604 3.22941 1.5044781 4.2817526 -5.011423 -1.7645837 -4.080499 -1.0665051 0.12638737 0.5224233 0.19518155 1.6978221 -0.81764185 0.76851 2.568058 4.380797 -2.230912 3.3565533 2.5680146 2.3698795 0.2525694 -2.2224307 -1.8508006 -1.8202894 0.21584506 3.6211674 7.4183474 4.63603 1.2566514 -3.2718103 -1.3489214 -1.3649071 -0.08851349 -1.049564 -1.5317014 1.1991644 5.424401 -0.130811 -0.10488851 -2.654169 0.103000835 1.1155894 -0.36097398 3.4980707 -1.668386 2.361603 -4.1027536 0.98715794 3.6788518 -3.1963282 -5.6626477 -2.0003972 1.7888298 0.03458985 -0.45987615 0.6139136 0.9119117 -0.68028677 -1.5132824 -2.7312026 -0.6332643 -1.8977308 2.354549 -1.8951628 0.6710962 0.37785667 -0.4845675 2.56352 2.9438345 -4.181182 -3.3973343 -1.6819092 2.5967703 -1.1880733 2.2490351 0.640698 -1.2806782 0.05006524 0.87279123 -1.6418853 -5.9505696 3.8061106 5.682943 3.7142792 0.37181467 -2.518973 3.0899599 2.6745422 0.48421302 -1.4647005 -1.4163443 0.25086957 3.1695094 -6.0867224 -2.6387002 2.8740613 -3.8815176 -1.6381067 3.4764433 -1.0050956 -6.267861 0.33036634 0.7217296 0.35668376 5.7612658 -0.9035836 -4.0680737 -2.5645635 0.067548566 -0.20873837 -2.7722678 -1.3246638 2.5798907 -4.376325 7.9465747 2.8061914 -2.803327 -1.9988068 -2.227569 0.6589372 5.198699 -3.587216 1.6998231 -2.4393911 1.7040068 -2.9781067 -1.4022393 1.0656824 1.5495343 0.43663824 -3.7178361 -2.9776087 2.6947386 -0.23928869 -4.5847626 3.177827 -0.40024424 -0.18455186 4.3411865 1.5996172 -0.13910836 0.112651974 -4.589492 -1.6026942 2.1723347 -4.6253057 -1.7243419 -1.8429332 2.5973637 -5.7069306 3.036704 1.0767525 0.13006163 -0.22549704 -1.560965 -0.97840685 2.5106735 -0.8033429 -4.606353 5.239636 2.1041963 0.24486442 3.0074065 -1.3265107 -1.1109898 -0.023379311 -2.1081078 0.32153752 3.391424 -5.368049 -2.560105 -0.017293356 -0.8542887 -0.8577528 3.803156 -7.6036777 2.6440992 -3.5418174 4.154732 3.8850064 2.416837 1.1421326 -1.4037286 0.29887816 0.23384738 0.106090546 -0.9532074 2.965451 -0.3134914 -5.4519 -1.4172955 2.8873258 -0.7324593 -0.6500942 3.907398 1.6925703 -2.4203973 -0.4641306 -0.26210475 2.3789682 2.1177876 -1.714594 -3.3527575 -2.9852417 2.9123476 -0.80549234 2.433067 -3.1455355 0.7617816 -1.0856366 -0.62626946 3.191396 -3.867947 -0.8175243 -1.011131 1.1428859 0.9383324 2.0067205 3.381877 -2.9228742 1.4739332 6.5640926 5.9375324 -3.2304366 2.4453642 4.023955 -1.8624988 -0.43539026 -6.5991883 -3.3951433 -3.1400955 2.8737884 1.5094675 -0.06796045 2.136259 -1.066289 1.4018782 -1.51209 1.0862195 3.2007086 1.0256513 -3.7547815 4.1520147 -0.1184847 2.230719 3.7112875 0.2936886 0.48839322	3,4,6-trichlorocatechol(1-) is a phenolate anion resulting from the deprotonation is of the hydroxy group at position 4 of 3,4,6-trichlorocatechol. The major microspecies at pH 7.3. It is a conjugate base of a 3,4,6-trichlorocatechol.
5312428	2.263716 5.4875426 0.55760634 -4.4120383 -1.3626568 -3.7173994 -4.164707 1.0374576 -7.6172 5.3709087 8.657902 -5.1977715 3.2493978 1.027088 1.1701345 -3.122295 3.7270963 4.52693 -8.568372 1.8829753 -0.72079885 -1.1783379 0.8894345 -7.1208053 -3.6200528 4.2585406 1.238262 8.215781 -3.6418433 -4.953167 -0.09939969 -4.2996855 -2.2205138 4.145517 9.319005 5.7864227 -0.81625605 7.8200245 0.013245493 5.04202 0.6954724 -6.374613 -1.3384017 -1.365608 -7.030982 2.1132627 -0.3541694 1.6487813 -2.0901208 3.8005357 6.1744833 4.2791467 5.52471 5.221434 2.0289836 -4.1264534 -1.2500726 0.40494663 0.460271 -3.4725986 0.33866435 -7.5640273 -0.4088574 9.529625 2.3400838 0.71698093 1.5579673 -0.12362531 3.7345471 -6.7999415 3.214198 -1.2820945 -2.9983418 1.2687387 -0.5572771 1.6955702 -2.037728 5.9847617 3.1581998 1.4458547 -2.7748418 0.18718505 1.6620418 8.185738 1.9131933 -0.4925007 -1.4042099 -0.11734061 7.9884367 -6.54944 1.7156172 3.1370142 6.3957424 -1.7250239 -1.4243268 -0.6603862 -0.5024083 0.6979826 1.557414 3.1762345 3.1082964 0.7467823 -4.416987 -0.7470691 -6.197415 4.7031813 -0.6597613 0.7889331 3.3296187 5.77062 -3.4959033 1.586845 -8.492847 -4.0475087 -1.0948365 1.4247273 -4.8063803 5.96925 4.468032 7.0034885 9.83889 0.6292467 1.6937399 0.4778499 6.709102 -13.566546 6.906715 9.985588 -3.4618497 7.5504713 7.6257067 -5.957107 -3.623926 1.8693848 6.170804 -2.933298 3.2279522 0.5801286 9.817428 3.0499237 -2.7524407 0.27683687 2.141674 3.789589 6.9552155 -11.869088 -3.6232677 7.5485525 -6.319946 -0.51520014 -0.5667036 -2.0260067 -8.250968 2.1198585 -2.1447861 1.3656001 1.0851142 6.9703026 11.23762 -2.4593673 -8.7417 4.26093 -1.6925929 -4.000075 6.991547 0.607359 2.4993258 8.111282 -3.019417 4.3457527 0.7576662 5.4303985 0.07324701 3.0104194 -0.36213487 1.5104911 9.536097 2.670612 -5.7410755 -4.286581 0.6613185 1.7775823 -3.636549 0.33153602 6.2696633 2.0993629 -3.589812 -1.0021098 3.2631018 5.7020025 1.8896495 8.25834 0.526245 -1.4123799 1.6695924 4.059677 4.9467564 3.63516 4.8420706 1.9285498 -1.2009293 1.4247156 1.7415762 0.7952706 1.9271017 -4.5843134 0.9747323 -3.4219277 2.2072158 -1.5210834 -2.9034328 2.4859035 5.789941 -7.640354 3.932835 -2.9841413 -0.43134466 -5.531521 5.118126 -3.2402394 -3.131156 7.4896107 -5.2450233 3.591855 -12.789327 3.7373202 -5.9379277 -0.56093806 -4.311267 4.145938 3.5912259 1.0578352 -1.4774122 -4.419238 1.9388281 0.85292655 7.9711313 -1.8539424 -6.1028066 -4.1253934 -2.1655555 -1.2638508 1.297869 -1.2916148 -0.24758846 2.7499578 -0.8494627 0.023012724 -3.68149 8.70525 7.1189632 0.927865 -1.7550803 1.5326853 3.2850053 -4.128402 7.681775 -2.1804621 -7.05454 -4.9743156 3.3066676 -4.202204 -3.511068 -3.1004825 1.4886314 1.3546802 4.924142 -3.9059615 6.5105567 -2.2151794 -4.43817 -1.7804073 0.74300444 2.3555317 -1.7909316 9.600124 -1.3442676 1.0853373 5.5791483 -4.0319734 -5.836662 4.703558 -1.5819867 1.0822811 5.564188 5.572423 1.0799001 -3.3452785 5.602557 5.738372 4.4185476 0.8049015 4.106516 -1.0020508 2.9920876 -1.744595 2.4365287 0.61435115 1.527216 2.0521164	All-cis-7,10,13-hexadecatrienoic acid is a hexadecatrienoic acid having Z double bonds at positions 7, 10 and 13. It is a hexadecatrienoic acid and an omega-3 fatty acid. It is a conjugate acid of a (7Z,10Z,13Z)-hexadecatrienoate.
6919035	-0.5449428 1.857815 1.1047529 -3.5944266 0.36252242 -6.238828 -2.4026065 2.209973 -3.1239328 1.8204694 5.034448 -4.5770454 1.0590347 1.920783 0.73982686 -1.5689214 -1.6930913 0.998708 -4.121356 1.5974693 -5.3628407 -3.496974 -2.2633095 -5.19142 1.1694853 1.2064788 0.74565786 2.92445 -1.4614706 -2.4638813 -1.1080443 -3.9174027 1.0170008 1.1901516 0.4675932 1.7772022 1.0388614 1.2476047 0.8530594 2.8955407 -2.402655 -2.0645552 1.2412013 -1.6736343 -1.8720386 -0.28220835 3.4688656 -0.5581783 -1.9908099 3.3608503 5.3217187 0.9421061 1.6244067 2.3855114 0.0041789412 -0.5615412 -0.4973184 -2.6889336 -2.5034006 0.74427944 -1.4675752 -0.556069 -0.027199363 0.557824 -1.3972669 1.7740648 0.4093057 -1.108668 0.01706314 1.1115813 0.6830363 2.0852704 -0.9886503 0.091511875 -2.625104 -1.0156105 -2.723181 1.7718695 1.4308376 3.9276865 -0.29430962 -3.0873291 0.11970571 -0.2336787 0.4617522 -1.725852 1.8146896 1.4061275 1.7243059 0.83926135 -0.11806145 -2.0387855 -1.3281686 0.025224935 -1.6159163 0.92602795 0.22556086 0.2367454 -5.0228376 -0.5795243 0.3995146 -1.0270728 -3.840878 -2.6977437 1.7246993 -0.2691287 0.26428238 -2.6083357 0.66042256 0.63091815 -1.971545 -3.5703046 -2.4048536 -0.14680776 4.3244987 -1.9335473 3.4506104 -0.3738692 2.2936895 2.368464 1.9705873 -0.7435042 -3.9290345 -1.2528328 3.316165 -3.5817711 2.6163754 5.8849106 0.722491 -0.72639036 4.0774345 0.8576157 -4.2989097 0.45193607 2.9360974 1.9812132 -0.43936703 -2.7068226 3.735649 0.18823718 -0.8005099 -0.40539932 1.4650483 4.452652 6.581755 -4.1928344 0.9588479 1.5239794 -2.8347483 1.4922613 3.8069506 -0.94788635 -6.86357 -0.51853544 -0.5007449 0.5340109 3.4186482 0.9043908 0.5115952 -2.3340938 -2.3578331 0.75929594 -0.61101735 -3.7786753 3.0736647 -4.050166 6.2047935 1.4492574 -2.7823153 -0.18720004 -0.39531797 1.638431 2.5807395 -1.376524 1.6632413 -2.4051828 4.543127 0.21367745 -3.3738806 -3.3131294 5.8466625 0.14881755 -4.228209 -0.23690943 2.4199467 -0.5491848 -4.0300155 1.134735 0.15619431 2.1942368 5.243499 2.471169 -0.31026232 -1.9261787 -5.288716 0.49358174 0.93394375 0.85468495 0.33790064 -1.0237556 -2.0714703 -4.2211256 0.86498666 1.743992 0.2108762 -0.3174578 1.3249485 -0.37109974 3.6445782 2.6046045 -0.8902489 2.1010556 0.21510461 0.502805 2.187977 0.95044035 -3.5273323 0.6539553 0.5920132 -1.4741613 1.2172807 -2.483132 -3.4598057 -0.5277797 -5.399012 -0.049342513 2.2652295 -1.4296175 -2.2709823 0.4770322 0.20521834 5.5892076 -0.670258 -1.6911733 0.5586737 -0.48456472 0.2186618 0.03278786 1.0560458 0.6684694 1.9084704 -1.2158018 -1.6195418 -0.75361234 0.9978714 -2.9544587 -0.19508325 1.224612 -3.67168 2.4037693 2.0068882 4.0149236 0.50849974 1.7515786 -2.679865 -0.11307152 2.6982605 -4.5557466 1.3348496 -2.6389503 0.39095363 -2.1833234 -1.1791855 1.1250987 -2.4999743 0.4050625 0.8011849 0.8011862 3.3733692 1.5817195 -0.1274308 0.15991074 0.9343052 5.2604275 6.495755 -2.523506 2.730952 2.6030731 -1.7119428 -0.9238648 -3.3601198 -3.898276 -4.206059 2.6139088 4.0725374 -1.4004962 1.7478416 0.3297142 3.6558433 -0.030471716 4.7143345 1.5922629 3.314209 -2.5794728 -0.035396617 -2.9280758 0.48289192 -0.70057935 2.5512 1.9200816	D-tyrosine zwitterion is a D-alpha-amino acid zwitterion that is D-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-tyrosine.
71297572	-12.05221 29.79644 14.99567 -3.3244488 2.1742744 -84.21606 9.68947 -2.6596289 52.049183 19.307104 -1.6314998 -19.601736 -42.2307 29.034693 23.205734 -10.474347 24.53006 -38.229095 -103.050316 49.054806 -25.839264 -66.27696 -48.653667 -20.51109 -39.82939 9.561651 10.546851 28.516857 7.762101 -25.902735 12.141796 -8.461337 12.687962 38.39561 74.30236 -0.76861376 -21.96415 44.799908 8.194985 -0.25426498 -48.05453 18.899872 -8.245326 4.372676 -12.3374605 -2.2051163 -3.8825614 29.493933 -4.9072847 91.62561 31.787739 -15.037718 44.219585 6.5361643 67.63305 1.8211753 -17.320189 44.25604 -17.167242 -8.39257 19.54627 -31.866234 3.7703083 25.392702 -27.215847 -0.8498503 20.490873 18.016525 -1.4548026 -33.648705 1.8142159 19.05624 -47.202885 19.860874 0.5336485 -29.345589 -76.58038 49.28127 -1.7342668 11.836101 -44.560528 -30.812975 -22.945518 13.527739 24.890327 -11.955333 37.538517 10.099199 35.627445 -15.5577 -6.703807 -0.7586004 -2.0395772 15.72218 -10.861133 -20.75578 36.84372 11.125614 2.3044431 -17.407282 43.163708 -5.5851707 -59.031025 -2.881043 41.202087 18.718437 -7.1245866 2.2952332 5.996127 23.746572 -32.95887 27.273548 16.0559 -7.247971 64.61358 -41.630966 -18.18019 24.012156 45.508682 33.95294 39.90462 15.521932 -47.796665 -16.853111 30.514502 -86.96087 72.04543 34.940395 -55.226776 34.932114 -1.0040078 17.719105 -56.388695 73.12397 91.406975 20.15695 21.950283 -15.873924 66.60541 60.68367 -34.98803 -1.6560662 14.242065 18.882597 93.20621 -33.10353 -32.71987 71.131256 -55.193768 8.641047 36.498768 19.118221 -40.20637 17.800203 -0.07009618 24.011314 79.85491 43.378654 85.446045 -19.818638 -81.09846 3.864945 -38.190323 -1.405433 24.825443 -11.196393 119.9354 35.056908 -49.655144 -1.7548044 35.77052 49.506763 34.781418 -9.083621 -14.364156 1.3379308 55.763245 55.21715 -14.765663 -9.42879 -46.96191 10.148427 -43.37658 1.499078 4.5646343 -15.797497 12.178044 -34.681664 15.494847 -4.051186 28.235676 23.01159 12.083109 29.144201 4.9840918 30.267513 7.873263 3.8962588 10.068015 10.800071 3.2872639 -6.5237155 24.086145 60.25635 23.236563 -3.767873 -9.748948 3.1955833 -3.1110961 34.457966 8.583366 -13.631273 -33.25333 -18.028791 -22.682781 37.701073 -7.6657844 -0.1459696 18.884365 -25.275211 -9.0147 -3.5200686 -3.6012247 40.57877 -17.971827 -41.145947 -42.21493 15.025578 19.457 21.505539 0.101136476 10.941477 11.774105 5.6479764 -9.742291 7.258273 45.93832 -3.6899064 -60.75871 -27.632042 -13.172282 -4.791158 -2.014982 -11.125021 36.57256 10.468556 8.230348 -30.749584 -11.597312 -11.094379 15.188397 14.192242 -27.58041 26.037786 26.34024 36.635002 1.197713 -63.75066 -26.683182 17.773914 -31.724554 -26.823225 9.955932 -6.9876103 8.98892 -17.864088 29.165644 25.009983 44.681206 -9.147641 5.108576 0.59119415 6.155447 4.273162 66.16839 58.197582 -7.765624 -29.497437 31.239733 29.159246 0.5700551 -13.096162 10.890438 4.0489974 41.63038 -39.719917 -26.434736 -18.285732 52.61007 13.874267 21.677185 -27.587908 75.816414 -7.983402 18.730482 -66.05933 -12.083788 -17.929874 35.292133 16.215092	Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is a highly branched amino oligosaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-NAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc nonasaccharide moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage.
56927822	7.458194 6.5519567 -2.443619 -2.1174986 -3.0458016 1.5243527 -6.6532354 1.2188994 -7.31812 3.970166 6.80337 -4.517898 1.3830305 6.858071 1.685869 0.6617325 6.2400594 1.7342995 -0.84263414 3.992729 -4.1230507 2.3699186 -5.586034 -2.4415653 -3.1321342 0.8405529 -1.1485176 8.43054 -0.9683734 -3.3157988 1.1075591 1.8438755 0.85711694 4.1162953 5.5950327 -2.4372442 2.1556535 -0.21112807 0.9104435 -1.8034613 -5.7400093 0.8455433 9.633517 -1.1622821 -0.24055171 0.5125779 6.7767563 -5.708518 -5.028738 -0.48244274 6.4193983 -1.2963204 -0.6711189 -0.023082264 -3.0181065 4.22338 -1.1294848 1.1214781 -4.1336813 0.88137347 3.6112015 -3.4858437 -3.0452576 6.6666355 -0.5768755 2.8311195 -3.0041773 0.8302194 0.6475911 -1.661954 -1.6930703 2.5633519 -0.2583988 -2.734136 1.3750318 -2.0775852 -1.1970146 11.689499 5.421717 5.7603936 -2.4839187 -3.7766833 0.32244027 6.1989055 1.4728982 -4.757007 1.0319731 -5.8229327 13.785224 -4.230647 1.2092606 -7.258726 -3.9364486 3.3491998 -1.9389608 7.100305 -3.0037549 -2.9161892 -6.4154377 1.556387 -0.77509195 -9.435659 -5.9951067 -1.574661 3.8408422 2.8637772 -3.9000263 -5.838845 -1.9969019 4.1617465 -2.8869298 0.08480048 0.6157651 0.47975722 7.1783714 -3.764615 0.89434767 -1.6992826 3.4087815 7.254763 -1.0993234 0.8100825 -4.849319 -1.3918238 7.5289884 -7.608288 5.931323 3.0624044 2.5371218 4.107111 2.395532 2.1268873 -11.447408 3.3899739 7.365017 1.8959743 2.3272076 -3.2856636 0.33202422 4.371843 -1.2992322 2.105299 2.920346 5.3897104 3.791393 -2.451238 -5.0989556 6.519515 -0.86015606 3.4350383 0.6650665 -1.757545 -5.7884107 1.5690799 -1.3688669 -2.1373503 0.9431267 0.7196916 1.282134 -6.2103868 0.91808784 -0.8051729 -8.903212 -2.1640456 -2.5208323 -5.23595 8.622248 4.678055 0.25543612 -2.8096578 -4.79677 -1.5440428 3.7990365 -0.90720105 0.9752214 -0.9346459 -2.2624366 0.9390365 -6.432679 1.3055931 3.7425957 1.3153384 -6.472852 0.10779235 4.7410583 0.42525166 -2.2116196 1.5550201 -4.3229895 1.2507213 8.475127 2.594701 5.0948825 -4.1863723 -4.845782 -1.0025281 3.7369523 -2.3500223 -0.029054876 1.4174223 6.674769 -3.7786717 3.4890451 4.294988 3.6519387 4.380713 1.5630989 -1.2485741 0.74147934 7.595905 0.26300734 1.3696374 -0.07868003 1.2767183 7.658327 0.2888106 -0.80448264 -4.13666 -1.8519902 2.8484526 8.34585 -7.99996 -3.5366423 -7.651572 -3.191584 -3.33473 1.7265759 -3.8273668 0.7916808 1.1361518 -2.32621 2.5937486 5.397043 0.09594697 0.68725437 3.3876612 -4.0026526 2.7204154 1.9250613 -3.9502718 -1.713517 -8.085405 -6.68047 1.7094898 -8.1848755 -0.9497582 4.46902 2.8190322 -6.7421994 1.0880032 3.3068058 4.89979 8.015915 -0.010551736 -2.3951683 4.5091043 3.243622 -4.585834 1.0992268 -8.706297 -6.6121697 2.9942784 -6.694939 3.1172893 -6.810296 -3.8945863 -2.6903877 -2.8617513 6.41179 7.598773 0.98504865 -0.3430813 -1.1384451 8.583744 8.846154 -7.6383157 -1.9063725 1.7581283 -4.296897 -5.846814 -7.7192698 -8.3867035 -7.1675067 4.6648726 2.0892973 -5.774079 -0.1939207 -3.32235 3.4523811 1.9332383 1.8996776 1.1828101 4.7022743 1.3625014 1.3182311 -5.3038235 1.1372849 -1.9520708 -2.9619663 3.0236216	1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+) is an organic cation that is the conjugate acid of 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine, arising from protonation of the tertiary amino function. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine.
10886231	-1.8365854 10.246246 6.7462435 0.2916516 1.4425393 -26.118574 1.4308085 -0.9550321 16.63365 4.855182 -0.61948675 -6.9422483 -12.607313 11.797488 7.889899 -4.6778064 6.7566743 -9.887048 -32.773956 16.173468 -7.04348 -17.658554 -14.547605 -6.587189 -13.945373 2.6235206 1.2709253 8.760373 1.6243999 -7.2117805 3.2171192 -1.7077382 3.9789395 11.826539 23.426405 -0.94975555 -6.8331428 13.879311 2.2390184 -1.6443384 -15.132214 5.899045 -2.950784 1.5139986 -2.5684683 -0.85888076 -0.94616115 7.587869 -0.025349334 27.15668 8.819869 -5.118504 12.37698 1.0749559 19.140944 0.79983467 -5.2011228 10.755101 -5.8778133 -2.7469113 3.8445723 -10.00418 -0.82213414 8.7260065 -6.1317863 -2.4450336 4.4820075 5.2428713 -0.18879998 -10.452407 -0.015177682 6.164322 -10.677029 7.4720297 1.4035158 -8.070022 -21.577719 16.634407 -3.462071 3.947191 -10.746286 -8.598974 -5.9011655 2.7809207 6.683568 -2.0774562 12.011769 3.339961 10.3206835 -5.8046155 -1.5159281 -0.17434171 0.25493515 2.474716 -1.3652593 -7.7685127 10.766947 4.512108 1.278156 -4.7787776 11.867952 -0.9606937 -17.369328 -0.3779482 11.444107 7.6020675 1.0153241 0.20560354 2.2873077 5.954569 -8.185145 8.2973585 5.769175 -3.628649 20.006653 -11.657434 -6.7668676 4.8681455 14.262196 9.1934595 13.665711 4.9274406 -16.278221 -4.1489887 8.005985 -27.982573 20.41439 9.024036 -16.13275 10.335603 -0.27484906 3.659707 -14.452635 21.187878 28.227882 7.324732 8.632696 -2.5026164 17.724688 18.137384 -12.177613 0.38423976 4.567496 4.549594 29.651054 -9.492209 -10.523042 21.45172 -16.850094 4.046131 12.898972 5.55941 -12.061527 4.26662 -1.80748 10.595775 22.647453 13.973725 25.466074 -5.3606415 -23.628096 1.3261843 -10.605372 -0.83657044 8.853423 -3.3377185 38.16473 10.054715 -12.995296 0.4337722 11.105498 14.438212 10.52264 -4.6643143 -4.580995 1.3530383 16.697525 15.059049 -3.1732323 -2.057209 -14.368259 4.1668534 -12.634981 -0.6023512 2.7278912 -5.146998 4.598099 -11.064899 4.2068706 -1.8282347 7.5171914 6.6742907 2.2855604 9.399703 1.3617877 10.127388 1.4890442 -0.08848056 2.9507122 3.4614663 1.3325572 -1.3979208 7.6031046 18.302168 8.303237 -2.048909 -5.0417366 0.8111108 -1.6544906 11.555485 2.2281418 -4.379443 -11.657645 -7.111504 -8.082462 10.774148 -2.202559 1.311227 6.66459 -9.120764 -3.671645 -3.1817718 0.67146766 12.208095 -5.2865405 -13.051151 -13.278789 2.8329096 7.3426185 5.481039 0.83732104 3.940634 5.1615133 1.6680763 -3.03793 1.7796888 16.204794 -0.7798296 -19.033113 -8.394334 -4.838765 -3.2744157 -0.5835246 -2.5409496 11.413636 3.7728188 2.1003804 -10.090974 -2.6422062 -2.6183624 3.4722936 4.2554636 -7.8896265 5.9653397 9.728489 12.208954 -0.8116185 -20.2867 -9.764498 4.379892 -10.8565445 -8.085271 3.6806433 -1.1924174 3.3143072 -7.2659826 9.141337 6.066885 11.273451 -1.8496149 1.3668014 0.9320255 1.2951357 -0.18900359 21.065342 18.92424 -0.600942 -9.104928 9.495776 8.388227 1.6859092 -4.9968143 0.6071952 0.69293183 13.018107 -11.660946 -7.670229 -6.039884 16.324251 4.0381327 4.7947617 -6.3198657 23.18929 -1.8310958 7.367002 -17.445564 -3.8317416 -5.125313 9.562388 6.266027	Beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe is a tetrasaccharide derivative that is a methyl tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has a role as an epitope.
101863740	1.862483 8.986488 0.9000589 -6.346279 -2.6678956 -7.964149 -6.2594533 2.9613643 -8.246181 5.1703043 10.071576 -8.786809 1.8709435 2.3699393 1.1624496 -2.8916311 2.6951206 3.462141 -13.694036 3.2229974 -4.463 -4.442379 -0.18552552 -10.254385 -5.032622 6.219735 2.7584715 10.155386 -5.5610294 -8.114242 0.6458605 -5.976122 -2.871469 6.509968 11.382099 7.827918 -1.5249269 9.3142605 -2.809607 6.3285604 -1.074143 -7.4796658 -1.8535366 -2.064252 -9.225414 2.820613 -0.8197211 3.3255782 -2.9804893 6.3889523 7.9388156 5.056327 6.459891 6.17663 3.6869707 -4.099906 0.95772046 2.117242 0.014274992 -5.0518703 0.06863353 -11.334678 2.4823961 12.150663 2.062059 0.5876052 3.1281633 -0.65905863 2.2815185 -6.3739557 4.2701178 1.2936025 -5.5128345 2.4448614 -2.8671033 2.576888 -4.0081573 6.873489 3.5277264 3.1990216 -5.3322916 -1.5153987 2.5983434 9.243275 2.6699336 -3.699487 0.54266876 1.6600945 11.265364 -5.9483366 1.4918731 0.9119236 5.9783387 -1.5855191 0.3992375 1.9622084 -0.7965201 0.9130918 0.22588928 3.7921505 5.291747 1.6330407 -6.277831 -3.732653 -5.227841 3.2460952 -2.9235942 4.1627054 2.9499328 6.162354 -5.0165796 -0.5346004 -10.504686 -4.2760653 0.17348996 0.07268787 -6.9073896 7.2543507 6.368229 9.616852 11.410521 2.8809764 -1.3492384 1.1565422 6.784313 -14.322431 8.773068 13.383987 -5.5242352 7.2724414 9.636816 -4.08112 -5.2480764 2.4538574 8.76764 -5.021006 1.6343689 0.12273516 13.764003 2.0442624 -4.036398 0.099425316 2.4541087 5.9239907 9.684247 -15.276947 -3.8690867 8.172105 -6.684823 0.21716456 -0.15313633 -2.141461 -11.601718 3.5864537 -1.3523946 1.7653826 2.7869015 9.383557 13.6666765 -2.9440792 -10.342935 4.8045063 -1.7267348 -6.1972523 7.7419286 1.34234 6.0705643 6.924908 -3.062543 6.1300254 0.4117991 9.80799 -0.05290723 1.1022532 -2.701751 2.2416008 13.5797205 6.1281323 -7.885082 -9.313019 -0.5229498 0.9453123 -7.5147333 1.8128184 7.7935953 3.0018778 -3.36085 -1.5580232 5.7477374 7.669603 3.3320532 11.112806 0.4128338 -2.8495264 2.7533758 4.984157 5.466957 4.5352955 4.664736 0.5756087 -1.1008493 2.6834464 2.9691377 1.0772438 4.5578885 -4.49383 -0.27770802 -3.4819474 3.8474317 -1.495922 -0.20484732 1.4199586 5.3306227 -7.012829 2.513537 -1.2422166 -1.5713743 -4.9016604 7.3635287 -4.7955155 -3.920057 7.533381 -4.2286496 4.8480887 -15.524896 3.6602888 -7.568466 0.9174533 -6.075858 7.15692 3.3030088 2.0137947 -2.027889 -4.216167 4.220003 -2.7384431 8.828687 -1.7430618 -8.396014 -5.558749 -2.48937 -1.7569561 2.4180381 -2.698544 4.210658 4.0653596 -2.7671657 -1.3942726 -4.829412 9.601372 8.92412 1.8497308 -1.0397584 4.989379 3.0989401 -5.118585 8.928734 -2.668947 -7.870224 -3.0953348 5.0958977 -5.1863513 -3.3595045 -3.8594718 2.6150062 3.039464 6.7417707 -3.84693 8.653536 -4.2285423 -2.4700596 -2.8677838 -2.0368207 1.8481824 2.0938914 12.74069 -2.003699 -0.23062441 6.3716216 -3.3080812 -6.2629128 5.093194 -1.1152897 2.5313246 9.920698 5.4421654 -0.92323345 -2.7445138 8.32853 6.9138947 5.732808 1.0827398 7.674563 -5.0162973 1.6417626 -5.249457 0.82713085 1.0967283 2.8287456 2.9608362	13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoic acid is a trihydroxyicosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid in which the three hydroxy groups are located at positions 13, 14 and 15. It is a trihydroxyicosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of a 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoate.
21607151	9.64402 5.592042 0.38248873 -6.3099294 -11.917472 -9.753412 -6.1633673 0.24278674 -0.80163217 13.128828 16.379564 -6.300044 4.2548375 9.925594 4.3826075 -5.4076777 18.656542 -2.0183342 -14.697295 5.417795 -3.260466 -14.662659 -6.7026215 -6.5840683 -12.76251 -0.6478953 6.7632775 23.585423 -4.5158043 -9.536067 -1.0155709 0.28731006 -0.9805242 10.041909 16.150179 4.8299356 2.901482 4.5102606 -0.38465413 4.085611 -1.6193931 5.8987765 11.698448 -7.093071 -3.110081 0.59494054 2.8717844 -2.29842 -3.2243643 3.1251416 11.847799 -3.7693312 5.6577706 4.759527 3.8832555 10.263614 -3.1440227 5.183024 -0.80468225 -3.564314 9.732062 -6.791871 -2.815975 15.047603 -7.177461 0.17159109 6.838072 4.04402 6.9046183 -6.31477 0.64760923 5.3205533 -15.30152 -1.0420959 1.0146165 -4.750915 -10.682054 11.345604 7.340887 7.487041 -6.90223 -2.9105806 -1.591184 12.228106 4.6845655 -7.0680785 -2.3119419 -5.1030874 12.503709 -4.145521 2.5943375 -1.2921913 -0.39912164 7.006856 -3.5734947 5.4351416 3.3991342 3.0131269 -5.9718466 -2.7525587 5.069225 -11.315075 -7.0369873 -0.921453 1.8886148 6.3604894 -9.132552 -9.589433 0.07149254 11.34384 -8.628673 2.4770775 -6.657654 -6.649847 6.4512405 -5.5632396 -2.432568 3.7404146 7.3795815 12.239013 5.526672 0.49943715 3.7313378 -4.215578 9.457252 -17.340961 14.42482 8.818005 -4.178484 12.34579 3.221842 -1.254734 -15.792356 5.6986485 11.244025 3.1214166 2.4803708 3.6228504 17.76505 12.6342125 -6.635972 -1.7546052 0.23776561 9.187673 7.8194423 -19.872253 -9.781974 8.461087 -5.1731424 -2.1562352 -7.6179442 -2.7150345 -12.524422 5.6372423 8.027453 -3.0522802 1.6774285 7.6703477 12.761913 -7.3255343 -11.281589 7.6513944 -3.5467112 -7.60086 -8.576805 -0.20926008 12.383309 11.373135 -12.010302 -3.905394 2.2874615 15.161351 0.3431425 5.6441483 -3.8079543 -4.162544 6.063925 12.563797 -3.175372 0.8590699 2.2446845 0.27556345 -13.720903 0.49789244 2.6426892 -1.3795758 -12.196478 2.8918943 -0.041556112 2.2837393 9.930708 8.919767 8.36514 -6.9735136 7.7204075 5.8151593 14.350787 -4.4598384 4.0563807 5.4338393 0.81990796 1.2892722 4.821714 9.643079 -1.2328758 2.637609 7.499806 -2.9194255 8.064379 3.2272673 0.99402237 1.3856792 -1.8351223 -7.36945 7.4426827 1.791823 -0.8359485 -6.4294944 4.273543 6.0682917 6.085764 1.5306457 -9.571415 2.1075943 -5.569783 -3.6361175 -2.879091 5.244382 0.8542579 8.19915 2.2219756 5.9457874 2.162314 -5.4610157 1.8093902 1.2747396 2.9167795 -4.743125 -6.651625 -13.85291 -3.85225 2.8454313 -4.3694916 -1.7917566 -4.6418233 1.0308318 -2.2410245 6.578069 -7.081692 -1.729036 4.6409802 6.0299807 -2.4955568 1.4541987 -1.644798 4.1277337 6.9314075 -4.247446 2.2928839 -1.6627946 -5.593541 -1.7375991 -7.9061522 -3.133006 -7.431732 -0.017036632 6.624665 1.7996073 8.58211 -4.4894786 -1.1519744 -4.1841936 0.922739 14.630879 3.231216 0.27193162 -3.3424363 4.8828325 -1.5662503 -4.9970646 -18.413355 3.5729475 -4.6972327 0.36390385 0.46411535 -4.2391624 -8.4563875 -1.2028843 12.169784 8.268323 11.407066 0.10031661 13.676449 0.911416 -6.0334053 -15.515743 0.91345143 0.87907004 5.933458 7.2911277	Globostellatate A(1-) is a dioxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid A. It is a conjugate base of a globostellatic acid A.
735755	-2.5503075 1.7473712 0.19018167 -1.4899138 -1.4456785 -6.10175 -5.2708044 -2.1072466 -1.5624821 1.5306447 9.562846 -7.2652125 1.9523954 9.263448 5.2045045 -0.1752353 3.4207149 -0.043175817 -9.222174 6.9130445 -0.78070766 -2.4595895 2.0482683 -5.506822 -3.2319858 -0.4172425 0.22042923 9.115533 -1.737954 -2.3289459 2.31187 -1.4931903 2.7454975 4.586688 2.9234233 3.984007 0.8156458 2.4155927 1.8097749 -0.7838113 -0.08042498 3.3974104 -2.4082208 -5.2378106 3.1001978 -4.6269894 3.888455 -5.1078124 2.24637 2.3094997 4.581392 -2.2067783 1.1790242 2.7735813 0.5798839 1.447982 -2.8194027 0.01566121 -1.7583592 -2.5982392 -2.6671486 -1.156413 -2.799291 5.231481 0.087006815 -2.9983196 1.3780788 0.13204314 2.3379743 0.24514562 2.7515316 0.15409698 -2.5117195 1.1967989 -2.3420892 -2.0484004 -7.769441 8.407416 5.4601526 6.8808756 -1.5198903 -3.5640163 -1.2724777 1.1470524 1.8983878 -1.8163198 -6.0233126 -3.5722313 7.992728 -1.8913491 -2.6092355 -2.5173664 3.0901873 0.7325112 2.3303509 0.8940682 2.3240774 -0.80333865 -1.2329149 -0.31693757 1.6336683 -5.3976703 -3.9219415 -2.4472134 -0.25585493 3.5692017 0.1182612 -6.723598 2.3634624 2.0702703 -1.6956567 -1.6987358 -5.6813416 -2.4756825 4.5334573 -1.3421293 0.33226448 2.9536119 1.1502339 2.7785673 4.72855 -0.6739565 0.26278764 -0.4691745 5.336991 -7.522013 5.6987276 3.549257 -5.4689846 1.8005396 1.2772502 -0.21751024 -7.453333 1.717201 5.9901023 3.2334962 -0.08718203 -1.4975371 4.428751 5.603426 -2.8830192 0.26190317 -2.7396588 1.0126123 6.169942 -8.348892 -2.9582646 1.059538 -2.2642472 1.820166 2.9505353 -1.4089391 -8.367649 2.9364252 -0.29879546 3.6118855 3.2777712 0.2774289 4.4703016 -5.2735972 -6.112205 0.7835627 -0.21774094 -1.5466679 7.487909 -2.4535856 5.759275 7.031234 -3.073317 -1.2209753 2.5315356 3.729525 2.6172998 0.09519013 1.5452331 -0.8679054 4.465334 3.1038423 -3.733566 -0.5822841 3.046478 -1.2300758 -5.1952953 -2.7339382 3.332007 -2.0254312 -5.732038 1.6937592 -0.0030600727 1.2586163 1.6214479 -0.5594508 3.0152388 -0.744345 -0.6030566 1.4644083 4.1618576 -3.3189507 2.0298507 -0.17775038 1.8953178 -0.5588196 2.3368847 2.3626132 -0.11229792 -0.9073283 -0.8601668 -1.3262947 3.1283617 1.3577034 -2.318099 3.1216214 1.5850768 -2.3155377 4.177827 0.051696956 -0.5104495 2.023632 1.2038447 -0.7164587 3.283037 -2.3137748 -5.4846296 1.5435553 -4.3821893 -0.30591652 3.2964213 0.34461892 0.08633757 -1.3356259 2.6462376 7.537971 -0.8559907 -3.232906 -1.0475887 -0.15488666 -1.5749252 -0.64140475 -2.967098 -1.4548904 -0.682062 -1.4895992 -0.5567479 -1.124944 0.9685032 0.14156991 0.89542204 -0.39938772 -2.2702725 0.57255757 -0.5563862 3.0100455 3.6955063 0.03944985 -2.1114228 -1.6933203 1.5086777 -3.0755157 0.5912717 -3.4031873 -1.3475258 -4.8969593 -3.9225738 1.4330755 -3.5231793 1.2761142 0.33561048 0.45067075 -0.13581498 1.3638562 0.5359449 -3.8945932 1.9180362 5.2543917 4.3787813 -0.7828445 2.484085 3.5773582 2.5462544 -0.95155716 -7.9243255 -1.3214612 -5.3133717 4.6213098 4.1254525 -1.8394283 4.4897738 -0.07362314 2.9955177 0.42028987 1.1305041 0.4414009 4.6501727 -2.748229 1.4109681 -2.586837 -1.4041587 -0.6581452 2.551549 5.7535434	3,4,5-trimethoxycinnamic acid is a methoxycinnamic acid with three methoxy substituents at the 3-, 4- and 5-positions. It has a role as an allergen. It is a conjugate acid of a 3,4,5-trimethoxycinnamate.
6920198	-1.4874735 2.912051 -0.8304303 -0.50477785 -0.24633044 -4.499727 -1.4452724 2.4639697 0.2985071 0.20499673 1.303321 -1.3931055 0.8258971 1.9922202 0.6095249 -0.59171605 0.43702477 1.6217225 -3.5846736 2.4346285 -2.4744058 -2.055662 -0.70431185 -3.1333084 0.28373736 -1.0419981 -0.41555372 2.5376394 -1.4371196 -3.0672536 -1.6603365 -2.4664907 1.6455669 1.4451925 1.0398338 2.6020238 1.488651 1.3486255 -0.2249968 1.8520461 -0.69898146 1.448662 0.66141015 -1.3088826 -1.2353604 -0.95639694 2.4556744 -0.37877417 -1.2691213 0.99600756 4.3056045 0.31701195 1.8607295 2.1852565 0.08014667 -2.15216 -1.1102399 -3.7662194 -1.7963412 0.5722016 -0.8406451 0.23745146 -0.5517928 -0.472366 -1.6781522 1.728571 -0.2272761 0.43162414 0.25443685 0.3674459 0.7400472 1.6296456 -1.1043552 -0.68092155 -2.0252175 -0.75421226 -3.3030632 0.26880938 1.5260562 3.4632115 0.84920305 -2.3846781 0.9116547 0.6471219 -1.2080212 -0.85901296 0.968496 0.5527328 0.9059643 -0.43200085 -1.2502273 -0.7573038 -0.75314105 1.6531314 -0.8251672 0.53946483 0.6004917 -0.7722107 -3.7641654 -1.4416616 -1.4753902 -1.2319527 -2.79568 -1.6955736 1.638274 -0.93498594 0.72185004 -3.1126993 -0.42260993 1.8495103 -0.16677472 -3.370934 -1.9724079 -0.7356179 3.6970932 -1.2962947 3.5232136 0.114546746 1.3942895 2.353562 1.545831 -1.9906349 -2.7736084 -1.3901504 2.9574344 -1.9717354 3.6004164 2.732494 1.2905177 2.0966396 3.5567632 0.524497 -4.2428555 1.7531362 3.5471516 1.7152053 0.32252562 -2.364798 2.5082467 4.03208 -0.3245455 -1.0257564 0.034292042 2.4825153 4.9978695 -1.9311304 -0.006338015 1.7268248 -2.0175893 0.9042572 2.5791621 -0.31691784 -5.743321 -0.8914755 0.5227342 -0.7347491 2.912138 -1.3024135 0.88983124 -2.9033084 -0.7445856 0.97823423 -1.5887223 -1.7610582 2.063257 -4.3906803 4.0609846 1.2042574 -2.7213078 -0.90210116 -0.5466652 -0.7862385 2.8363094 -0.7551812 1.4568889 -1.4447073 1.2690552 1.3051064 0.2899366 -0.39476565 4.0646415 -0.57383287 -2.2185364 -0.29022372 1.5140278 -1.9078386 -3.5882964 1.925926 -0.3219819 0.01736112 5.402225 0.24660054 0.23650436 0.008985132 -3.6779504 0.28082272 2.7987173 -0.21591675 -1.2378273 -1.8516406 -1.5889642 -4.8325305 1.325827 2.0631175 -0.03834785 1.4125706 2.212029 -1.0588115 3.1931539 2.5594528 -0.6529437 2.5200295 1.09424 0.31865522 3.5488856 0.23436458 -2.2427292 0.44272074 -0.389215 -1.2861638 1.150766 -2.7140694 -3.241373 -0.6780588 -3.9195194 -0.3686322 1.5769532 -1.1744698 0.1251396 -2.196504 -0.041826937 3.5443742 0.21563852 -0.5284942 -0.7891096 -0.8470279 0.19814864 -0.66449505 0.4572235 -0.23030931 1.6640052 -2.5126805 -2.6276736 -0.30570713 0.14646438 -2.5142183 2.1578975 1.8555422 -1.5654898 1.120403 2.9710495 2.9023447 0.39478758 0.20664948 -3.0426667 1.0967928 1.9340975 -3.2779078 1.1190021 -2.1480043 -0.47506955 -0.8834765 -2.3437216 0.367315 -3.3984036 -0.5349888 -0.4790324 0.9491242 0.73561656 0.35081053 1.1352353 0.03789699 1.1530194 5.2395525 3.7414768 -1.7109314 3.1475577 1.2289094 -1.2783823 -0.71062946 -2.301489 -2.9666996 -2.444759 1.9940526 1.5621247 -2.6360004 1.1317523 -0.24856752 1.6815727 -0.8320027 2.563104 0.5594603 3.2214255 -1.8679556 0.32823974 -1.7411098 0.34040207 -0.7618709 1.4163841 2.2518067	6-hydroxynicotinate(1-) is a monocarboxylic acid anion resulting from the deprotonation of 6-hydroxynicotinic acid; the major species at pH 7.3. It is a conjugate base of a 6-hydroxynicotinic acid.
16955	3.4369843 9.597841 -5.649418 -3.4229186 4.971384 -6.3130493 -12.839349 4.365913 -15.547753 14.401911 13.742968 -12.261364 3.7094731 9.593027 9.520503 -9.005862 2.3136704 1.0185719 -13.909822 5.4660482 -9.121339 -6.1181755 -0.08487728 -7.6337686 3.0697038 2.988861 -5.0092735 8.57345 -0.6436 -16.233965 -0.010546185 -3.8768294 -4.019407 6.9699187 3.561037 5.1856384 -0.5741348 12.168819 2.5304039 -0.44483066 -3.4226701 -0.38801828 0.9096168 -10.574762 0.09662568 -0.1299772 9.360658 -7.7004533 -3.549562 7.1701317 14.142258 -1.665501 10.479273 7.9861455 0.86201966 -2.8722816 -1.5447295 -10.201157 -8.146466 0.4912641 5.756745 -6.781441 -0.8572827 4.9701195 2.1450725 5.3249273 2.261238 -3.1427956 -3.4533167 3.984537 -2.0666208 -6.184993 -7.414255 4.0693436 -2.4470632 -2.947676 -0.5045656 6.2952466 11.922954 4.167136 4.9665856 -3.1758378 -0.15723234 3.417881 1.6701185 -3.5674694 5.8614073 -0.7530168 11.862249 -1.5582699 3.0342002 -2.0366333 0.075690165 -2.728467 2.4675665 4.4077377 1.6995081 -0.44779468 -1.6019585 0.5604297 -7.280473 -7.0007453 -6.3631816 -0.30320394 0.29381698 3.8860738 3.98001 -6.766961 0.18847314 7.39123 -11.644424 -2.3212073 -12.53786 -4.0872974 6.5850873 2.030286 4.1413937 7.282269 -0.46717703 9.489327 9.775939 -5.125476 -4.5533876 -2.4129345 14.427847 -13.75875 9.936108 10.4442425 2.4252775 9.787045 14.902228 -3.0740948 -13.265572 6.600604 6.0930853 7.7329516 0.21905252 -6.147534 2.9890544 4.760964 -7.081704 1.7805718 -1.7350631 0.026958138 10.961082 -8.12612 0.4254046 0.9913412 -7.2805195 3.2596579 8.982692 -12.410813 -17.157606 4.3973575 -6.4539022 -5.6384106 5.038421 0.89717245 5.818358 -6.422445 -1.5369009 -1.2259285 -9.888773 -3.306309 14.694905 -0.5624804 11.667917 10.849706 -10.538362 0.28498545 7.001433 5.430535 7.172165 5.0505285 5.2894716 -5.2916136 12.551844 3.663997 -13.234627 -2.1396239 9.415273 6.9399934 -10.29622 -5.570176 5.9197483 0.71254146 -16.080967 11.778934 -1.593435 1.8433816 6.7773333 1.8010141 -3.3541818 2.2422812 -4.270304 -6.108171 7.488747 4.5670476 1.0154659 3.8560593 0.20525315 -18.181854 -1.3893356 3.4939902 1.2169228 2.0991871 3.1352715 -2.9171417 4.521691 5.9720106 -9.616176 15.696875 11.590679 -1.146142 9.255704 1.5915418 -4.387896 3.009266 -0.7874275 -7.9211273 0.49855718 -12.399567 -11.026392 -2.4667227 -11.303692 2.0155973 9.90198 -4.860014 8.181925 -5.271329 6.963803 14.106239 3.9722047 -9.274539 1.3018456 5.7434807 -1.4298217 -0.7350219 2.1146762 -4.5910263 -0.0180392 -2.605024 -0.7451077 3.1139278 -8.618018 -5.477964 10.658003 -0.2457538 -10.374548 4.9393086 3.5393715 7.848299 9.374593 1.5298387 -2.8942003 -2.237072 6.2845325 -0.30237475 -1.6207683 -12.898065 2.8521109 -0.9719481 -10.154871 2.1014743 -4.105797 1.424037 -1.708807 -3.0087078 5.383764 10.690151 2.5014164 -5.118793 3.46409 7.4166327 13.634448 -9.273583 2.5992923 9.230671 9.124557 -2.9433565 -10.436987 -8.7062435 -2.093519 13.7939 9.260161 1.634285 9.831223 -5.004016 3.683303 2.594384 1.2790297 7.2203674 9.674123 -4.9308176 6.528494 -7.458269 6.8800855 4.2338834 0.42806548 7.3176694	Ethyl violet is an organic chloride salt that is the monochloride salt of ethyl violet cation. Used for inclusion in mixed dye solutions of the iron resorcin fuchsin type for demonstrating elastic fibres. It has a role as a histological dye and a fluorochrome. It contains an ethyl violet cation.
158103	-3.2038054 2.545002 -3.0497246 -0.4190976 -2.0931923 -8.881046 -8.59821 -4.7354565 2.1608787 0.9659938 10.203671 -8.926761 -2.7409775 20.353283 7.9001284 2.3393486 8.416992 0.17605665 -15.177747 10.112117 -1.3583305 -7.7809753 -2.2335505 -3.4011002 -3.859236 -0.5226325 -4.446967 14.593719 0.30089277 -2.0794084 7.1498113 -2.8621156 5.0873528 6.3532124 5.3826895 3.029479 -1.2960577 4.9818187 -1.0577319 -6.918846 -1.9545027 5.6093707 -1.107425 -8.659148 7.5406637 -11.605056 8.276955 -10.045546 5.1482577 6.8630815 6.1256604 -6.665307 6.9451184 3.8637605 1.7485869 6.0241294 -6.414713 -0.35938632 -5.692674 -2.932158 -2.6812572 -3.2430673 -6.5110607 9.950277 0.95892024 -6.8456225 3.0482576 2.9640799 0.75896615 3.2460687 1.5214084 -0.40215695 -2.0320783 0.3161458 0.19096746 -3.9532182 -11.585422 16.05415 10.167516 9.480533 -4.265051 -3.6428018 -0.9011104 2.3445911 3.4025943 -4.15547 -2.6425033 -10.191871 16.880905 -4.7691364 -4.647579 -3.3419614 0.14247777 -1.2307423 0.71108353 5.14842 0.7020182 2.7913485 0.6622628 -2.1247315 3.6748226 -14.017673 -9.007323 -4.6189246 5.1601434 6.719811 -1.3788387 -10.085624 1.8691506 3.9095018 -4.0197062 -1.8100849 -4.494928 -0.8743234 10.520322 -5.659743 0.5101877 0.5459935 4.99886 4.2995577 6.2391267 2.7204337 -1.2752371 1.3909603 11.241204 -13.660908 11.559727 4.7093616 -9.767342 5.3834157 3.026822 2.7874084 -13.0677185 4.28977 14.810246 6.640655 1.9319386 0.9487084 4.797919 10.625889 -6.157491 -1.6157279 -4.4984775 3.019132 5.717284 -7.3445415 -3.652087 0.6187912 -8.218557 2.620885 4.0300117 -2.4601762 -15.759877 5.3066864 -2.6251562 2.498449 8.989287 -1.2598188 3.5279424 -9.116075 -9.857214 1.6565994 -2.2804852 -3.3328142 8.32323 -5.1792183 10.842965 10.340064 -4.2540526 -3.6335187 3.3637364 5.2108808 4.0279517 -0.7096091 -0.30993116 -2.27518 2.1900907 6.495693 -4.3741775 2.75504 1.62492 1.4067575 -7.593666 -4.98294 4.5391755 -5.519679 -7.3092375 4.353275 2.1058264 3.6562328 1.1360488 -1.6266143 2.7495046 0.11957386 -2.9021697 -1.089139 4.6231556 -5.177453 1.8268498 1.0312407 6.175502 -3.404427 5.157989 5.2701793 2.8612113 0.28605947 -3.413831 -0.5552036 2.164416 2.7507482 -1.977103 3.3938415 0.39329255 -4.527882 4.005357 4.0589805 2.49285 4.827204 -2.8245008 -0.8115171 7.252175 -8.838902 -4.7374177 -0.5556983 -6.3798375 -6.3976293 5.642608 -3.1612794 1.6257654 -3.7855425 6.5320106 8.115891 3.21443 -3.21734 -0.07231769 2.3992064 -3.1539457 1.6069977 -3.5648952 -3.9438899 -1.3988333 -7.350773 -6.106952 -1.235569 1.511524 -1.4381802 5.1897736 0.7006085 -2.2377143 -4.41966 -1.176107 6.4052577 8.181137 2.3808513 -2.5443661 -1.6268682 3.324965 -6.901078 0.5817366 -4.640524 -4.842028 -5.54444 -5.967811 3.2915223 -8.650798 0.040898755 -3.432211 0.6883661 1.9074458 5.0454516 2.347857 -7.1152616 2.0795426 9.376067 10.840939 -5.1230426 4.5542893 4.194588 0.80063194 -2.9715192 -17.288015 -5.9693027 -10.88715 10.312307 7.156995 -7.8718877 3.0743718 -0.78534836 9.094995 0.47630918 0.30147684 -0.037774913 11.624101 -4.452406 1.3224672 -8.244679 -1.9403975 -3.6478598 1.8366075 10.270822	(+)-schisandrin B is an organic heterotetracyclic compound that is found in Fructus Schisandrae and Schisandra chinensis. It has a role as a nephroprotective agent, an apoptosis inhibitor, a plant metabolite, an anti-asthmatic agent, an antioxidant, an anti-inflammatory agent, a neuroprotective agent, a hepatoprotective agent and an antilipemic drug. It is an organic heterotetracyclic compound, an aromatic ether, an oxacycle and a cyclic acetal.
3382778	3.6400733 9.67493 -2.5872872 -3.4335995 3.8199568 -2.0137925 -4.7579236 6.683287 0.42081577 4.5115924 4.68085 -6.1387897 1.5389385 13.23358 2.6529782 -5.700092 1.6419368 1.1095204 -11.092422 4.0721426 -4.0641136 -5.3635473 -7.3123903 -3.4279308 -5.7436757 2.9578555 -2.6288657 6.2570043 -3.170665 -5.573417 0.14787821 2.0694425 3.154313 4.8604517 6.2831645 3.9202657 1.5831401 5.1826596 -1.3206686 -3.5662572 -2.9193776 0.4691106 -0.4351956 -3.723214 -6.615379 2.0733132 7.4125967 -4.0467405 0.42804134 -2.4650462 6.046915 -3.105944 4.8308635 3.945688 2.4546762 -2.3045819 -0.39703208 -5.5159316 -5.025626 -5.011886 0.6316184 -3.6703446 2.984401 4.7132277 -1.8839588 1.9420103 -3.0346875 0.040835172 -0.8876487 1.3580104 1.7393998 2.4249775 -8.103992 -3.5343323 -2.3759265 1.851044 -7.694261 4.377831 5.4555125 5.4630685 1.1213883 -3.8256106 2.4005654 0.5649374 -4.231442 3.6848369 5.4887676 1.9922383 7.197607 -2.8894315 -7.1998067 -1.7610886 2.8477864 -1.7781928 -2.8988357 2.289153 5.33415 -0.012360781 0.71729803 1.6824403 3.039351 -3.2755868 -5.577115 -1.3961848 -1.3234035 -0.9008377 4.243612 -3.2000184 4.049807 4.8741994 -4.598733 -1.3752984 -6.996616 -4.1237745 6.7810555 -0.013767928 4.2398133 -1.6498126 2.288206 7.26648 8.956023 -3.1894999 -10.146371 1.5813031 5.6572394 -10.087384 12.13934 2.3667295 1.6839535 7.91662 6.236524 0.30984282 -8.113084 3.766245 11.901601 1.8370724 3.7301302 -1.2188286 9.418514 7.9214478 -2.5704165 1.1489161 -0.5014023 3.8146904 7.748211 -8.13111 -2.2547414 8.914168 -11.213071 2.794661 7.8824787 -0.6529372 -13.144071 -1.2455747 -2.978981 0.6375629 6.7017303 6.4565887 6.346349 -7.801102 -0.19025834 1.6380857 -10.074096 -3.6591423 4.598857 -5.911281 8.403597 4.205786 -0.59340316 1.014743 3.3682334 0.93151015 7.0064254 -2.0929604 0.503039 -3.0476985 6.7719045 1.3816931 2.3370535 -0.69285136 2.0641625 -0.14897078 -1.4296284 -6.854081 6.0903053 -1.828038 -2.8951993 2.6250074 0.27618656 -2.2169151 11.704673 5.024821 -0.6511459 -1.2756708 -4.050267 -2.241479 -2.850226 -3.1501966 -1.8730911 -2.732942 -0.72199225 -7.1354094 5.1622186 5.003266 1.2111291 3.5480385 0.13192448 -3.0500352 8.488128 4.6052203 0.000338573 5.9288654 3.0366328 4.793554 0.648634 3.2431953 0.26011378 7.7549973 3.3382325 -1.8434939 -0.2025464 -9.183408 -5.6214128 0.5136719 -7.2079306 -4.9345846 2.980759 -5.5783777 2.132636 -5.9513903 -0.41334563 6.3284616 -0.0665504 -3.7210228 0.0055894977 -0.01769352 3.405209 -2.3699956 2.7769284 0.6772105 3.3057795 -5.5705047 -3.362382 -2.4821875 3.603309 -0.47062424 3.9103384 0.70511365 1.5842388 1.0270101 1.4959434 3.8553758 5.195256 -0.11029418 -0.62995785 2.0068388 2.266537 -6.520637 -1.2279596 -7.103309 -0.6593785 -2.8506544 -5.133196 2.6678567 1.8431389 0.053272158 -0.08328836 2.1329038 -0.7558963 1.750285 -1.2305366 5.3044543 6.9393325 0.2708234 7.50863 -2.2051635 3.7665768 -2.2050498 -1.2739923 0.31639162 2.1077352 -5.5682206 -5.220095 1.3006303 3.9217834 -5.7167535 3.832269 -1.0806653 0.17544687 -3.0178955 3.1711032 0.4892394 3.4814534 -3.2283676 2.0402193 -5.956867 -2.6333942 6.5435057 0.6929296 1.6727673	Thiamine(1+) monophosphate(1-) is a thiamine phosphate. It is a conjugate base of a thiamine(1+) monophosphate. It is a conjugate acid of a thiamine(1+) monophosphate(2-).
5460966	-0.4497301 0.6836001 0.97922504 -1.4883915 -0.42306998 -4.2748694 0.5907936 1.100343 -1.318871 1.1589583 2.4160416 -2.8309493 -0.007370468 -1.3567266 -0.9552545 -0.6275265 -1.519764 0.48384735 -2.1076214 1.8837017 -3.5308805 -2.0809813 -2.7290094 -3.221107 -0.44269612 1.7782613 1.0372345 0.57013285 -0.29176587 -1.5951891 -0.40432274 -1.9830108 0.31029046 2.340602 1.5230271 1.2674791 -0.30803066 2.048728 0.65099484 2.9448752 -1.3798561 -2.1709383 -1.2664375 0.38340038 -2.1163127 0.94811845 0.057961784 1.4036369 -1.7371774 2.0849628 2.2042253 0.69933033 0.26307994 1.3522388 1.3957651 -0.23638813 0.5465504 0.62959874 -0.4001843 -0.25499588 0.2413441 -1.220128 1.9827557 2.1839337 -2.405429 1.433285 0.69972205 0.025649503 0.6455644 0.23869881 0.38616854 1.7954844 -1.9840974 -0.77763873 -1.2006993 -0.24797392 -1.7761536 -0.42518854 -0.50972176 2.1068017 -1.322116 -1.2226127 -0.6589066 2.1561458 1.270982 -2.054532 0.74837196 2.1141546 -0.22282648 2.1617181 -0.15616524 1.0098413 -0.9337115 1.345913 -1.6760492 0.8152898 -0.08340581 -0.54835105 -1.16648 -0.062350325 1.3222235 1.455086 -1.3024348 -1.1227725 -0.4835252 -1.326555 -0.09790275 0.6757935 -0.38696125 1.325407 0.41109163 -1.5207676 -1.7367717 0.47024584 0.6647959 -1.1311758 1.1285992 1.0354238 1.6284639 1.3441143 1.3690239 0.1881732 -2.254115 -0.4513663 -0.2690906 -1.5979087 2.7307277 2.5468142 0.13267976 -0.2346936 2.304542 0.47141764 -2.456425 1.4382284 1.7310097 -0.19576013 -0.00066001713 -0.66744715 4.5954466 -0.4452113 -1.4569862 -0.13039023 2.223111 2.8643727 3.6138942 -2.7140682 -0.6056112 2.3011422 -1.6249344 1.3250462 -0.3259307 1.080372 -2.9394915 0.26293778 0.9335784 0.2656659 2.979629 1.449885 1.7744242 0.195871 -1.8012248 0.22625268 -0.59953374 -1.7374146 0.3517092 -2.7372363 2.941047 0.77576095 -1.7182572 0.91042477 -0.10970406 1.2662458 0.78974944 -1.2443194 -0.13353792 -0.6577545 4.8084702 2.032103 -1.8908967 -3.4503086 2.429587 -0.78239226 -1.1603719 0.7581968 2.38566 0.27742857 -1.4446393 -0.31725848 1.5643473 1.3365725 3.282246 3.2919247 -0.074795336 -1.8494445 -2.6852868 1.2751184 0.7410628 1.0940441 1.4911329 0.27064672 -2.4695873 0.30033028 1.3498051 1.6099341 -0.649372 -0.87044305 1.2804135 0.23309809 0.6634139 1.7762588 0.404787 0.051035784 -0.52878255 0.10048047 1.9375846 0.69248545 -2.3854945 -0.54147726 2.1124368 -0.40171123 0.22816604 2.5209117 -0.9649581 1.1997635 -3.9510007 -0.72590923 -2.736524 0.9699099 -2.024109 2.7290692 -0.7487116 1.5870905 -2.5191836 -0.6278336 1.8654122 -0.3022077 1.3848888 0.14680395 -0.87453514 0.5005838 1.64779 0.15782027 -0.7095675 -0.57459784 0.46701032 -1.9372615 -1.7393404 -0.18166202 -3.04001 1.4078332 2.4607928 1.7756993 0.15420997 2.3891826 -0.90081847 0.4686448 1.121808 -4.1896386 1.6227014 0.70576227 -0.59398437 -1.8061029 0.75794643 -1.1771733 0.8248374 0.55177903 3.374603 0.56504226 3.2425694 -1.0897524 -1.3317702 0.62612647 1.5905689 1.1539624 2.4747992 -0.2234746 -0.38038695 -0.2546368 -2.220931 -1.3141279 -0.9100387 -0.04359716 -1.8417706 -0.6677467 2.7578108 -1.0354694 -0.3136441 0.562443 1.6694839 -0.3634522 4.323537 -1.3222339 1.5439954 -2.0226614 -1.5272429 -2.795875 -1.21128 -0.22154956 3.3354573 1.6046003	D-cysteinium is the D-enantiomer of cysteinium. It has a role as a fundamental metabolite. It is a conjugate acid of a D-cysteine and a D-cysteine zwitterion. It is an enantiomer of a L-cysteinium.
6	1.4719214 6.8445477 -0.2637073 -2.5664253 1.6555958 -6.9319363 -6.120136 2.870724 -0.46204293 1.4108634 7.8917155 -5.0800776 0.20148697 1.9907236 1.2340902 -0.3594182 -2.011467 -0.023387305 -5.604816 3.565157 -5.748254 -4.9608965 -0.01377219 -4.011965 -2.947436 -0.32931146 -1.1551613 3.20835 -1.1820608 -2.7967458 -3.33724 -3.0209854 3.0408647 1.960185 -0.36125475 5.197371 0.25828248 3.872095 0.9733095 2.0503027 -3.0892298 -2.775571 0.27474102 -1.1369429 -0.11974566 1.2232443 6.1050124 -3.9658055 -3.489814 -0.15321064 5.9496584 -0.9550694 3.3548436 3.7948046 1.5068572 -0.703872 -0.22369036 -1.6659863 -5.7189293 0.84458476 1.7612697 0.9498112 0.3284657 -0.78430855 0.8948905 2.8670995 3.2985315 3.5662503 -0.5482546 1.0802016 1.2872062 -1.7042251 1.7451025 1.2214959 -2.0400724 -3.9422953 -0.40822423 3.0035224 8.730936 0.5178864 0.4347404 -6.197142 -2.020084 -0.998666 1.4755458 -3.67327 -1.3887919 1.6470199 3.2491283 2.3339 -0.28012985 -1.7621671 -0.2930797 1.8069 -1.6043141 2.139541 2.5729551 -2.4371393 -3.5535798 0.7301164 -0.7897378 0.71470237 -2.8564727 -1.617406 -2.207235 -0.62965274 0.42386562 -4.0440917 4.260564 -0.010206606 -6.137153 -2.278388 -0.8280722 -0.1340798 1.4917926 -1.8900461 -3.5678587 -0.5206539 0.17699778 3.3441997 3.9871218 -2.078083 -4.743403 -6.734229 5.2487864 -1.6256049 3.489739 3.6029212 -1.0488927 0.40595302 -1.793371 -4.8486404 -4.5878572 3.0483365 0.7254363 3.4397683 1.5512122 -6.9599814 3.8751929 1.3458211 3.4187415 -0.76994264 -0.90411264 2.6739855 6.6927648 -2.868508 -0.18220425 6.8714867 -1.8535631 -0.48664993 3.9315026 -2.5488927 -3.9657538 -2.9543712 1.8347647 0.9605861 3.8601606 -0.009660281 -2.1416461 -0.11761902 -2.0906878 0.17494312 -4.744404 0.15121514 2.0220652 -2.9830046 6.3383756 3.8934307 -5.793208 -4.905856 2.216571 1.515504 4.82328 -5.01491 5.10976 -1.9423531 7.7274327 1.2691 -3.2051542 1.9824468 2.1639152 0.49158722 -4.740017 -2.529035 0.6296258 2.2508955 -5.5979767 3.3301952 -0.10388054 -0.86142117 5.0896797 2.972922 -1.6300786 -2.3974578 -8.444641 -1.284025 2.3354583 -1.9458913 -2.2229536 -1.4104617 -3.0838923 -5.982776 3.810257 2.4337535 0.6350821 -0.4707761 0.80136037 -1.6649277 3.4151583 3.7452164 -4.0945883 5.1007776 0.030649442 3.386375 2.0783298 -2.4808311 -0.94879454 -0.6068596 -2.2618093 -0.904225 2.3112078 -4.123122 -3.896112 -2.9629881 -0.8553748 -1.7158713 9.861518 -6.87527 2.5274916 -5.162709 1.2580615 7.0495505 2.5898936 0.69830096 0.7620822 0.88557816 -3.6038895 2.346924 1.8747491 2.2931166 2.3047683 -5.2444835 -2.8761468 2.1415203 0.73745775 -1.3199221 6.0690956 1.2026333 -4.734258 2.6593692 -0.6103164 6.0962424 5.896845 -3.5559874 -6.440748 -3.8498638 4.197478 -3.8956382 1.4643713 -6.592823 2.4053588 -1.804471 0.2886834 3.1965072 -4.0458794 -1.9095715 -1.1016594 2.2673879 2.7935934 3.573723 2.658755 0.35355502 4.722204 7.038612 9.07956 -3.8162372 5.7284794 1.6852851 1.5730585 -0.54475355 -6.729923 -3.9891644 -3.8655224 2.8320122 3.4317427 -1.0723996 2.0597925 -1.12084 1.1306813 -1.0340078 5.6356373 3.6240482 2.0599592 -4.570069 6.543832 0.7585834 0.077556565 0.41442138 1.9039913 1.5798259	1-chloro-2,4-dinitrobenzene is a C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions. It has a role as an epitope, an allergen and a sensitiser. It is a C-nitro compound and a member of monochlorobenzenes.
16723567	5.5833282 7.367524 -5.1099067 -1.7983328 -6.811168 -5.80442 -9.811511 0.9786354 4.936375 9.158231 4.106448 -1.8828273 0.98444706 15.121355 3.0211656 -2.2844298 11.533991 -3.6614995 -12.198398 6.373563 -2.862952 -12.049006 -11.395683 -1.0739893 -8.121744 -0.90266955 2.0025556 15.168582 0.67648774 -6.071217 2.819879 -3.3215513 -1.2074012 6.5937567 11.587346 -1.5254116 1.6335319 5.742803 -2.450121 -2.1546052 -3.3363223 8.187181 11.712567 -3.6620278 -1.2555273 -10.163842 2.4555638 -2.9434824 0.6542972 7.1455207 9.947489 -6.7875776 6.6431975 1.9525236 5.397364 4.652632 -2.7472947 2.355601 -1.955828 1.3285987 5.8773193 -4.9191475 -4.436331 11.950922 -5.266206 0.84563494 4.172516 4.201368 3.2078552 -1.1272583 -0.34140825 3.8738937 -6.132043 -2.2276518 4.0995874 -2.5040722 -8.725867 10.748234 6.879693 7.6907935 -6.4322677 -1.8209938 3.7386978 7.6669264 1.8666039 -6.538998 3.638543 -6.105279 13.812411 -6.4215236 -1.3047138 0.9519221 -1.9188063 3.8812783 -5.1069293 1.412172 4.2518787 1.5897257 -2.890342 -4.880424 2.8762846 -11.443773 -9.8233385 -0.39000088 5.1155214 4.1721625 -2.8598378 -9.003619 -1.1191138 2.9491854 -3.7422385 1.6729236 0.10034792 -1.6012505 8.534703 -5.6592016 -0.3177589 0.36784726 8.67259 7.0709963 1.8673091 1.581845 -1.2741807 -4.438005 7.385644 -14.707698 12.157018 2.6857376 -3.6228497 10.870623 5.4102364 4.3302355 -13.409372 6.2357445 15.5640135 3.3731458 3.0505385 4.106187 9.262583 13.051462 -2.4420254 -3.3705652 -3.6077437 5.487566 6.441436 -9.4908905 -3.3606014 6.0528417 -9.970857 -0.9295044 -1.9559839 -1.6677744 -12.909158 4.6954365 5.2406497 -3.1090093 7.829723 7.0022817 6.5165033 -7.227471 -10.961352 2.7428172 -4.981982 -6.449058 -4.711101 -1.215718 11.413131 7.401621 -10.519138 -2.8420393 1.8110867 6.849532 3.1731431 4.0755725 -3.4124901 -2.8166897 2.394226 11.220525 0.6502528 2.968961 0.3384122 4.0383797 -8.598001 -1.9429984 2.254212 -3.092607 -8.312075 1.9246292 3.6564524 1.6547254 6.6068163 5.3490443 2.2423973 -0.47044614 0.9553239 -0.09634709 7.412506 -1.4946649 2.91874 6.044285 1.0236368 -6.114793 4.5488486 11.395684 1.2980804 2.0651073 5.2315197 -3.0762687 5.476332 6.653759 2.813218 -1.0651748 -3.3257835 -6.991535 -0.5794294 5.3573914 0.6011259 -2.4314625 2.1320035 -0.7131666 2.7407856 -3.8375428 -5.157764 4.446413 -4.481089 -6.3634005 -2.5063977 1.1995127 1.3193067 3.5673614 4.747958 2.2712417 7.256824 -3.7117996 2.9404435 3.6524172 4.5543103 0.3801844 -3.335177 -8.176706 -3.2686977 -2.666804 -6.37442 -0.29099804 -1.5212624 -3.8009863 1.885402 1.7190765 -4.8795867 -8.237274 3.0045252 6.280145 -2.2527158 1.6372675 1.8642757 5.573462 5.4002643 -6.4756336 0.9880595 0.32228136 -6.3248644 0.6265282 -4.212274 -4.179492 -9.78268 -3.1394851 0.55094874 -0.56928205 3.7057137 1.4074862 -0.79684174 -2.297918 -0.66342944 9.839635 4.500614 -6.3905964 1.0857251 2.242972 -0.41146213 -3.0294638 -15.074043 -2.315988 -3.3488243 5.1722784 1.956765 -9.161464 -8.262065 -2.0882757 6.6917024 3.829418 3.7808704 -1.481044 14.909766 1.1842853 -2.9821506 -15.990894 4.0941505 -4.5645003 -0.6774376 7.953628	Michaolide E is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide and a macrocycle.
71581197	9.915934 28.173487 5.9372487 -13.53044 6.5876393 -29.471695 -9.302046 17.299986 -6.756499 21.061686 29.022533 -22.012213 3.9538486 9.126665 7.251706 -12.07173 11.343583 8.634822 -45.658516 15.388065 -20.471266 -18.0412 -17.120882 -28.813591 -21.685349 16.005808 5.624185 30.723999 -13.280792 -19.54327 1.0626128 -6.9051175 -0.5333084 20.519566 34.361626 16.471191 1.1937181 32.978752 -0.86191034 10.640524 -10.31862 -13.202915 -7.711742 -9.474873 -30.197283 2.2495499 5.5595946 3.2722974 -5.5089293 16.26155 30.411573 7.1020427 21.310558 18.55627 22.13302 -14.31431 0.75235164 -0.032303512 -6.818587 -18.143602 3.8035617 -25.315876 9.613166 32.84775 1.6678073 -0.19077015 6.2627053 1.2901042 10.781667 -7.9331303 4.365789 3.0708754 -24.474571 13.475489 -1.4930971 7.0794806 -19.518188 19.802826 10.152098 8.400005 -14.162249 -8.087134 2.7640498 22.527807 4.9060936 -2.6097481 11.951062 6.0480433 30.472464 -21.776485 -0.6672557 4.303261 18.815372 -0.7167138 -8.017152 -3.0677938 13.3801 -1.3852314 10.118505 11.535937 16.302265 12.385974 -18.408585 -2.013158 -12.5426445 6.317433 2.4887922 2.4432077 14.416842 32.183903 -23.413767 1.0086089 -25.276426 -8.449283 12.869456 -0.744454 -11.818472 11.042121 21.737621 25.820164 35.44306 1.040319 -23.766653 0.8802381 22.618723 -45.522385 38.881336 31.433151 -8.33717 33.400227 26.676586 -11.046264 -22.128162 22.381304 36.523888 -5.6568713 14.447622 1.4998158 40.996532 19.51096 -7.0130663 -4.5265965 8.943825 22.017422 38.946854 -42.037075 -13.089032 40.01656 -34.70356 2.7671394 16.78622 -2.3398263 -34.63487 7.5734906 -13.484351 9.453834 20.574509 32.769955 42.696186 -14.917634 -26.509102 7.8721757 -25.747025 -16.680965 21.592844 -7.3665466 32.24153 25.98925 -19.061602 6.146928 7.9410634 20.852161 10.609992 -2.5878556 0.83182764 -4.0294595 40.035686 12.223832 -14.433414 -12.995671 1.7372128 1.3975629 -11.475811 -2.0588262 25.63091 5.729262 -6.0755777 -6.5171833 9.478741 8.962557 17.206501 25.75371 2.5696454 -6.751314 -2.0642393 14.509612 8.261497 3.5699 6.106364 1.9819748 -10.233996 -8.637796 15.656653 15.422524 7.9346786 -6.4423037 3.244821 -9.352176 13.93753 9.074163 -1.618388 7.3463817 11.112259 -10.21422 5.049964 7.48436 -6.700198 0.7624645 21.325788 -7.8561077 -9.240174 3.270318 -15.892057 12.553737 -39.295643 -3.5116217 -16.453707 -1.3511041 -5.905255 7.228609 4.580074 14.205586 -10.091422 -12.062251 1.7347274 2.7445195 32.00792 -6.0871058 -13.026898 -10.189985 2.2719014 -3.5412226 1.9352348 -8.430968 11.781391 5.4179597 0.3636601 -9.936629 -9.098157 15.441985 24.74952 8.748975 3.3892224 3.577225 2.9347327 1.1759058 15.732627 -25.970545 -18.484425 -10.728935 1.6102273 -15.632102 -9.016031 -8.488242 10.717796 -2.8672721 15.824763 -5.2250223 20.23289 -9.709858 -8.649936 1.950627 12.029448 0.433485 17.763994 24.042175 -6.3370876 -12.600618 12.094442 -5.2263765 -7.3337097 -0.3619084 -13.077833 1.8493358 22.244688 0.8726611 2.0565383 -11.316648 17.967072 5.3597813 20.217546 -1.7358053 20.912992 -5.5511575 8.940494 -19.598116 3.656304 8.844953 8.456389 10.342992	(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA(4-).
27447	-1.9962541 5.0097203 -5.2970614 -3.0119305 -1.1739829 -8.147623 -5.5157366 1.2232867 -3.8499236 2.9912634 3.191446 -5.876311 0.586189 4.0166726 -0.26916397 -2.7246838 1.6455396 -0.30330908 -6.7028456 6.327601 -3.435555 -5.099949 -3.750006 -5.073787 -1.0115782 -0.2473588 1.2730998 3.737506 -2.1552455 -7.439618 -0.50056046 -2.203424 2.0975528 6.446296 2.5067623 5.0221324 0.14054063 -0.10461038 -1.919397 3.7899907 -4.4970446 4.4645762 4.8481426 0.8343754 -5.6991444 -1.2602715 6.196333 -2.482937 -3.0188394 0.5166643 8.02691 0.8251941 2.034057 1.8366591 -0.4179049 -0.6669777 0.37753344 -1.9330319 -2.0837274 -1.7200221 0.9663242 -3.461661 0.92359996 4.7878804 -5.4931345 4.678159 1.2659082 2.9561198 -4.074895 2.1122973 1.1411848 5.6793904 -6.4882784 -3.8387256 -3.28904 -3.4240367 -6.9706817 3.3654366 5.1617374 7.995554 -1.3866682 -5.166671 0.8583825 4.7199106 -0.26433045 -0.96936023 3.656158 1.3138579 9.813981 -2.8799732 -5.250515 -3.8123312 -1.2846503 6.723151 -4.3219867 4.5082593 1.7262638 -0.63484585 -6.6896653 0.765341 2.3134086 -6.1093516 -6.8508663 -2.6278524 4.7880507 -2.5520904 -1.7050457 -3.2919166 -2.5974321 3.9729471 -1.4488671 -3.8579106 -7.53947 -3.5147898 5.7451253 -3.8919954 5.3126802 2.3949907 1.2726203 5.5749636 0.4172416 -3.482553 -5.3836393 -0.95175964 6.8923383 -6.8141694 9.632502 5.2305784 0.8071682 2.8067455 6.479339 3.6678092 -9.788699 5.753831 9.256507 -0.35849404 -0.4959831 -2.63932 5.8686934 4.858681 -1.681224 -0.73837674 -0.08161591 2.876059 12.57048 -6.239221 -3.1020937 7.4046817 -5.700285 -0.1541503 6.58818 -4.496634 -9.114968 2.0454724 0.6868319 -2.7636025 6.522699 2.01675 2.5900476 -8.794668 -4.5572085 -0.72094226 -9.36322 -1.6862217 1.207862 -6.1993823 14.933414 4.527116 -3.4469728 -4.18891 -2.2671092 -0.9878394 9.914711 1.4382786 1.4552486 -4.285435 7.8335915 6.836803 -5.595476 -0.054671675 5.2212267 -0.200545 -5.539488 -2.7861974 2.5252173 -1.4417211 -4.5228863 3.1264863 -0.09671361 -0.2720468 10.583095 -0.26795015 3.4300513 -3.5374916 -4.8995543 -0.70256543 3.3654227 0.6465585 -0.2175875 -1.224236 -1.6059413 -9.551057 1.4119925 5.1258926 0.7491427 0.8586212 4.665668 -4.14278 5.917493 2.914628 5.190646 2.6916845 2.3748388 4.813007 3.863736 3.75369 -4.9775896 1.4358059 0.5792929 -2.3613777 3.8759387 -4.1775084 -5.4287963 -1.5698515 -10.435519 -1.7803025 3.1190467 -1.3912488 -5.04145 0.0857021 2.5591521 7.215336 -0.77475935 -2.672339 -0.26613146 1.0149672 -1.6318688 -1.08795 0.54834193 -1.876303 0.54803944 -4.721523 -3.5831988 -0.9258796 -0.087697044 -4.078264 2.7046154 0.17536795 -4.448765 0.6430402 5.948442 7.6458206 -1.110191 -0.65916586 -4.3062344 3.6634855 5.4490285 -3.4298255 2.1200612 -4.7314887 -2.3068526 -4.7150025 -6.282971 0.04579188 -4.069215 -2.1138377 1.3327689 4.913411 3.5695763 2.513637 -0.04424383 -0.3343239 2.1280372 7.424299 6.9347763 -4.0740457 0.74862957 1.8329968 -3.3358808 -2.3828838 -6.1895003 -3.9703488 -2.3870993 5.0449443 4.095341 -2.7545173 2.5362308 3.0785806 2.4872463 -1.0347124 5.1608543 -2.5923393 6.2475853 -1.9448153 0.637447 -9.953526 1.3675584 2.7354655 2.011934 4.653465	Cephalexin is a semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen. It is a conjugate acid of a cephalexin(1-).
446013	2.6447206 24.534674 -2.7580247 -2.2130592 2.1079237 -23.340954 -9.78415 13.299287 11.148871 4.5643783 12.673527 -21.19342 -3.6795483 25.615456 6.99804 -2.1632066 6.6556716 0.104141116 -35.462994 13.587144 -15.973105 -13.811803 -14.658934 -9.653241 -12.847989 2.3416786 -2.4099784 14.816684 -3.9965444 -16.793058 2.407896 -0.8105393 6.3577437 13.498964 17.574537 8.702724 2.0441308 12.464336 -2.263547 -5.056267 -6.9706297 3.9278207 -3.7148726 -12.67103 -10.706728 1.6346521 8.745066 2.644069 3.100012 8.87616 16.83613 -5.940676 8.063849 10.735794 9.512301 -7.4070406 -0.2628107 -6.0394845 -11.435115 -8.659449 -1.3820207 -6.0764513 7.73585 9.625583 -8.94628 -0.9657407 2.647582 7.8665967 0.29192185 2.1115394 4.751825 5.879371 -14.334485 0.1550656 -3.628572 -0.42738685 -15.942023 15.896006 12.900957 13.204378 -1.5864478 -11.563466 5.276922 9.82594 -2.8729846 -2.4973352 15.073401 5.4477134 15.635837 -13.35526 -6.426122 -6.570264 4.815971 -0.6886162 -3.9066966 7.8494353 8.49477 -0.3821553 -1.8269438 0.777374 3.6110609 -2.6000082 -18.408348 -2.163367 9.167336 -5.127071 6.003085 -0.7892893 2.5068455 13.152548 -10.816466 -5.945408 -7.983738 -6.1446476 21.074207 -5.481525 -0.5850105 0.7162735 14.074991 13.804376 15.366501 0.23247313 -30.508923 -3.0023808 14.550028 -18.11893 28.606411 12.39343 -3.1904497 16.56727 9.653538 3.581985 -21.395359 13.629731 32.280453 2.503396 8.78347 -1.5147284 22.354427 21.386663 -1.691553 -7.344744 1.9034553 12.924239 27.105545 -12.674833 -6.0736437 23.526585 -19.000051 2.6597326 16.51667 1.8468502 -36.273045 0.7003403 -3.691837 2.380973 22.124891 15.653609 14.307262 -13.668493 -7.5450726 -0.0010470599 -25.54165 -7.4619474 9.132879 -12.947685 32.02979 8.63182 -7.672997 -2.5282755 2.987955 4.2911305 17.501066 -12.043365 2.0137224 -3.9978106 17.11231 8.30827 4.588589 5.0285707 -2.6373224 -2.0973191 -6.599782 -5.486794 14.664058 -7.265642 -2.8692765 1.6921022 2.284371 -5.0727944 19.131111 7.6311326 0.2161172 -5.043912 -7.503227 5.2513423 -0.19585389 -8.743824 -6.0692825 -3.7298918 0.3885461 -9.979537 10.751467 12.24285 8.142188 7.2617984 -0.30762282 -11.661377 12.31474 10.0433655 7.673224 9.663233 1.062114 12.243038 1.7149513 9.810803 2.0937006 11.737495 4.65479 -7.153925 -1.4753933 -23.344315 -8.968904 0.55494857 -16.207382 -12.240242 0.36586675 -8.681196 3.8322086 -8.265645 1.3971641 15.956566 0.44586214 -1.9388437 -2.2221012 -3.9404447 11.721671 0.78699994 -2.3815663 -6.158803 4.764032 -14.167312 -8.410934 -3.0343688 10.986704 -2.5311599 3.3262894 -4.1620793 -2.4362783 1.2137469 12.86556 11.206707 8.052743 3.8899803 -1.815022 7.4163203 0.8277548 -18.938604 -6.041923 -5.5521884 -1.0723917 -8.018456 -7.2063074 5.4341655 -5.6646214 -0.7832527 3.8905969 0.7756874 2.9427478 -0.49446896 5.6111927 3.9726515 1.2094126 -0.601073 24.209816 5.8413363 5.142248 -7.089197 0.88493705 1.4939377 -1.5745019 -10.302813 -6.478231 5.4194818 13.986193 -13.746401 -3.8404996 -3.7595801 11.65209 -3.8941398 3.9700944 -3.5302858 20.535397 -14.703054 2.5884657 -13.376098 -5.995953 3.331307 2.7144966 6.5846243	FADH2 is a flavin adenine dinucleotide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a FADH2(2-).
25245389	0.5497842 2.003008 0.03490466 -4.434618 -2.9714031 -3.7602828 -0.75161606 1.6304046 -2.678455 3.3463035 1.3155445 -4.608762 0.15089175 0.9456898 -1.1466663 -1.8129373 0.54242146 -1.9143028 -3.8669903 1.2005943 -4.5712957 -4.7115 -3.099722 -5.004798 -2.6519504 0.7281841 2.4264054 5.923294 -0.9909583 -2.8982944 -0.9320587 -3.0947917 -1.8420298 2.3038974 3.652494 2.2073245 -1.5095795 3.684683 -1.3282703 4.034493 -0.62553346 -1.7374171 0.28835532 -0.8729601 -3.259069 -0.20761043 -0.3731749 0.36564228 -0.5685103 3.628579 3.930712 0.4570023 2.452641 2.6450403 3.082341 0.016188651 2.2509186 0.3783844 0.097516 -1.5121148 -0.058156922 -4.2396445 1.9360137 4.861654 -0.65267867 2.3190014 3.05192 -0.87720007 2.1658823 -0.13498347 1.6864467 3.6876497 -4.591033 0.0098162 -2.7610202 -0.57939494 -3.4715784 1.729002 0.9790078 2.0987933 -4.8032427 -1.138275 -0.92753816 2.3781683 2.7582088 -3.1674438 1.5176275 1.618692 4.276175 0.64906114 -1.2924341 1.418553 0.22930308 1.3721498 -1.3473775 2.0779161 0.2954377 -0.36049455 -0.7418244 0.35822868 3.453588 -0.59565073 -3.3965197 -3.60651 -2.5855947 -0.19703676 -3.43787 0.8435936 0.45931488 2.4970083 -2.3329005 -2.2746537 -4.6872387 1.1294961 -0.13803014 -1.5496625 0.4540128 1.3743681 2.432355 3.319045 2.733453 0.9759804 -1.4915749 -0.36848694 -0.7777268 -3.5630198 3.4121876 5.340257 -2.0729153 -0.081464484 4.789069 -0.99023885 -4.7693653 1.8546495 2.6015818 -1.1536834 -1.3767694 0.63221765 8.467757 -1.1169444 -3.3308969 -1.064622 -1.2674398 4.9212484 4.173307 -7.6263504 0.82571447 1.3347623 -2.771966 1.4424626 -1.6418307 -0.68037087 -6.336573 2.6519618 2.142294 -0.7006085 3.1056967 4.440618 3.5284197 -0.7154809 -4.587814 2.4669018 0.3652572 -5.6837115 -0.5338062 -2.2166739 2.6440468 2.4587061 -1.8107202 2.0197334 -1.3061935 4.1681376 0.16352916 1.1188177 -1.2553202 -1.7125553 5.600845 4.2130284 -2.4169748 -6.0728035 3.2621047 -0.33071947 -2.6122417 0.64631724 3.5379329 0.6208952 -4.4806814 1.75912 3.1997662 4.0557976 3.4365866 6.3676867 -0.23569532 -1.8189002 -1.6573968 0.16351348 2.958244 1.9694111 1.2622918 -0.07495644 -2.8987603 -0.34329444 2.254782 3.1207342 -0.4096761 -2.3824277 1.524375 -0.097740725 2.8741014 1.7640829 0.4199685 0.066771954 -0.9926838 -1.9782757 0.638228 -0.23742208 -2.4624693 -1.1992476 3.617218 0.039899945 -0.5976607 3.5506516 -1.734137 3.0359383 -7.3381596 1.0136731 -1.3959154 2.6839073 -3.6760182 3.0997074 0.6031598 1.3015946 -1.583995 -3.3305712 3.968768 -0.32056823 2.906095 -1.2988629 -1.4001971 -1.7297682 0.67708766 1.7515397 1.2083619 -2.7050974 2.802574 -0.2622911 -2.0761747 -0.14298272 -2.5917692 0.013391927 3.0143535 1.9364798 -0.7231436 2.4125657 -0.35801977 -0.72497094 3.7797766 -1.982903 0.37974077 0.4894774 1.0058334 -2.9972868 0.48835495 -1.9900634 0.16947126 3.5292566 1.8801855 -0.26860803 2.9992545 -2.1658292 -2.3684561 -0.60941315 1.2480186 2.3695936 3.3251317 -0.042692363 0.34518218 0.059233766 -0.21822077 -2.1309829 -5.4970927 1.2283422 -1.467028 0.44675535 2.9722707 -0.8783464 -1.0138497 -0.60186446 2.6369863 0.18492025 5.46672 1.6597191 3.314348 -2.84409 -2.0392075 -6.007759 0.040766753 0.8528399 2.367367 2.6428869	(3S,6R)-6-hydroxy-3-isopropenylheptanoate is an optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4S,7R)-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate base of a (3S,6R)-6-hydroxy-3-isopropenylheptanoic acid.
5288628	-0.50894195 1.1655551 -0.7820227 -2.3593473 -1.4650011 -2.8974426 -0.86470515 -0.11015913 -2.6455867 0.4004437 2.5316398 -4.20577 1.043313 -0.04922217 -0.38372183 -1.0882677 -0.65835893 -1.3673414 -3.5335693 2.0691965 -3.677804 -2.623236 -0.8208432 -2.823133 -2.3087347 0.24824625 1.3665788 2.4127092 -1.271733 -2.5549746 1.2386562 -2.4588454 -1.4004055 3.8446884 2.5219705 2.5508838 -1.2801106 1.782002 0.2779329 2.7107422 -0.8171545 -0.09993143 -1.6090357 -1.1538044 -2.3766816 -1.4954057 0.76159173 0.5061839 -0.050181523 4.4006515 2.6848118 0.95848775 0.2873975 2.2307959 1.778912 0.1372383 1.9573386 1.5720689 -0.8628811 -1.5899689 -0.5232867 -2.9447641 2.7000036 4.262611 -1.2969815 1.2865515 3.0559893 1.4277294 -0.034388766 0.11225267 -0.5760963 2.2408686 -3.3691852 -1.0790163 -0.71077275 -0.21868087 -2.2801204 1.0110542 0.39664358 2.745946 -2.2560375 0.46658367 -1.3661088 4.0890293 1.6535189 -2.6309311 -0.2875317 0.26219386 4.401467 0.00727129 -0.5835158 -0.15893048 -0.66754365 1.6096178 -0.005351141 3.041205 -0.07627929 1.463532 -1.3436491 0.4263965 0.9737536 -0.5278204 -1.7424188 -1.0674684 -0.15540266 -0.8882961 -2.109034 0.2526041 -1.3976653 2.4197145 -1.707537 -3.237842 -3.5673318 -0.3425231 0.37651193 -0.95836097 1.0347415 3.594651 1.1238313 2.6129553 1.1268042 0.73670185 -1.0946895 0.15448378 1.8153348 -2.668934 4.787568 3.5179203 -0.45862255 0.7677461 4.240802 0.27833825 -3.2796862 2.759974 1.987521 -0.8746113 -0.8569915 0.43945172 5.54868 -0.10798475 -1.9673165 -1.3458445 -1.0460665 1.4817072 2.8031847 -4.888166 -1.0037748 1.2299309 -1.677062 0.30443236 -1.4824249 -0.6146344 -4.0566406 2.0879178 1.2448713 -1.6869259 2.2175756 1.5209404 2.8609586 -1.4611028 -2.997053 0.3455955 -1.5746206 -2.845379 0.93164545 -1.3608242 3.8421373 2.8773482 -2.3557014 -0.222361 -0.79835707 3.499587 0.6370667 1.6127492 -1.781476 -1.4253222 4.0661225 4.997507 -4.2112517 -5.40585 1.9522088 -0.29115865 -1.6569266 1.9859987 3.083117 0.5232264 -1.6188838 1.2219673 1.6128896 2.9636588 2.2961576 2.4790149 0.34996974 -1.950192 1.0970281 -0.96323836 1.7260389 1.2866522 1.0189714 -0.6017278 -0.22819589 0.029220864 1.4723959 2.5402737 -1.6176164 -0.6497523 1.7332555 1.0156288 1.6202786 1.6095784 0.8330555 -0.5616117 0.8041959 0.19946276 1.5393244 1.9566398 -2.5183141 -0.6113128 0.9358935 -0.15760826 -0.40265277 -0.2748134 -2.068285 1.2643597 -4.573638 0.44824505 -0.7129335 1.5830724 -2.4499812 2.4080522 0.1971901 1.6936786 -2.5191028 -1.809127 2.775043 0.9822096 1.1347617 -0.30373394 -0.8695444 -0.09425601 -0.71876144 1.7667456 2.0421178 -0.54793084 0.5159944 -1.207655 -0.57004756 -1.4553694 -2.6149132 0.110998444 2.0075886 1.1001711 -0.32980165 1.2077633 -1.2322532 -0.7767845 1.1831124 -0.14999929 0.26278993 0.72095287 0.7601068 -0.9950979 -1.5248892 -0.4492756 0.104853794 1.6915063 1.5167238 0.57756543 2.8434746 -0.8011297 0.34042728 -2.0234728 -0.12872611 0.2786788 2.4790785 -1.6759928 0.17773189 0.40798408 0.59707177 -0.9362324 -2.7973537 0.6498505 0.12132727 2.877059 3.8887262 0.4056322 0.2721631 0.6027894 1.5420454 -0.48128018 4.4759855 -0.7364973 2.4985232 -3.4370651 -2.1297429 -3.9873233 -1.6519284 -0.15074971 0.40874928 1.4417465	N-methyl-L-isoleucine is an N-methyl-L-amino acid that is L-isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group. It is a N-methyl-L-alpha-amino acid and a N-methylisoleucine.
70678908	-4.082285 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.00625 -1.3591614 14.638874 5.3996806 -0.9231515 -6.023446 -12.200287 8.756712 6.3232236 -2.509598 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304018 -5.5901084 -10.705181 2.9260437 2.762328 7.391389 2.3439798 -7.5101843 3.197703 -2.203375 3.496923 10.744496 20.903564 0.062006474 -6.4652815 12.074795 2.6240878 0.23919427 -13.397594 4.866287 -2.452986 1.0451945 -3.6088533 -0.33702412 -1.2307554 8.393178 -0.94498104 25.743155 8.52845 -3.8059769 12.496153 1.0733017 18.880365 0.6982917 -5.1439695 12.360323 -4.4577813 -2.2638142 5.492503 -8.74882 1.5324728 6.6422486 -7.719478 0.08006233 5.5310373 5.6654286 -1.273744 -9.572797 0.93728596 5.4588165 -13.257963 5.241105 0.16478485 -8.437256 -20.86592 13.381431 -0.5545157 3.0898488 -12.092163 -8.62625 -6.656741 3.8599687 6.7285895 -3.0060117 10.878834 2.4383729 9.429406 -4.029634 -1.9613473 -0.32490462 -0.69257677 4.315266 -2.384295 -5.392205 10.256591 3.9656644 0.72986823 -4.860983 11.875862 -1.7351129 -16.514782 -0.48805982 12.003119 5.12654 -1.9021236 1.8946204 1.7145023 5.847205 -9.546376 7.6069293 4.8524895 -2.53946 17.531158 -12.105053 -4.568654 6.762232 12.364365 9.582102 10.984678 4.100371 -13.258137 -4.715638 7.859737 -23.40762 19.976976 9.593918 -15.741707 9.862035 -0.27860367 5.409386 -15.581991 20.227379 25.693577 5.2896395 6.0373797 -4.4490833 19.030933 16.914507 -9.890274 -0.34179822 4.348267 5.0210433 25.96213 -8.456984 -9.700876 19.354746 -15.776574 2.3042502 10.404735 4.9971232 -11.871936 5.2699647 0.002207175 6.0942802 22.427917 11.383111 23.645147 -6.0285125 -22.11238 1.8272749 -10.332724 -0.6601865 6.812884 -3.0108464 33.591618 9.679066 -13.5739975 -0.47701573 10.014899 14.312222 9.460011 -1.96526 -4.034379 0.6877921 15.077981 15.443543 -3.7902572 -2.223236 -13.323674 2.4513218 -12.180429 0.18988456 0.8134067 -5.066168 3.2420392 -9.473844 4.2081285 -1.1483356 8.138585 6.5573087 3.3301 8.088463 1.5212328 8.410178 2.3038886 1.3093188 2.775928 2.706307 1.3729846 -1.6827166 6.6733646 16.413021 6.094939 -0.8205463 -2.7360284 1.0356519 -0.16352388 9.397954 2.6766684 -3.0443766 -9.132296 -4.61398 -6.4605145 10.181457 -2.1823428 0.6434515 5.3438044 -7.3780084 -2.6423872 -1.3240211 -0.7370986 11.628704 -4.955344 -11.80941 -11.58841 3.698904 5.5635366 5.5592947 0.24041934 3.015565 3.2119539 2.2214334 -3.4039211 1.4280181 12.574445 -1.1062231 -16.72876 -7.683119 -4.4229636 -1.5383508 -1.486274 -2.676345 10.286441 3.217907 2.3554401 -8.365422 -3.1901045 -3.4748106 4.5452437 4.1329746 -8.202233 7.8581076 8.024249 10.222732 0.37195712 -17.40517 -7.574954 5.34372 -9.22129 -7.083267 2.5432773 -1.3672327 2.1023624 -4.2602024 8.57232 6.5475693 12.396719 -2.1797633 1.3537793 -0.11900812 1.3913432 1.248552 18.026772 16.547596 -2.1063726 -7.9272633 8.640378 8.073144 -0.20254546 -3.493919 3.2087128 0.88001144 11.631992 -10.799934 -7.4119143 -5.171429 14.965666 4.538405 5.641974 -7.677575 21.02873 -2.4258215 4.469298 -18.41702 -2.8933997 -4.8004227 9.729096 4.5285645	Beta-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp is an amino trisaccharide in which an N-acetyl-D-galactosamine and an L-fucose link beta(1->3) and alpha(1->2) respectively to beta-D-galactose. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
54675838	-1.4820652 3.06755 -1.8640821 -2.2885914 -1.8976796 -5.792902 -2.9301636 3.2124069 1.2451522 0.86635196 2.5123873 -5.3937345 -0.76223856 2.918147 2.3066304 -0.93959695 2.0154839 -0.8595584 -5.6479583 2.933606 -2.9111102 -5.137181 0.29000336 -5.4286714 -0.12392624 -0.439966 0.16754144 2.5489035 -2.3295307 -4.131981 -1.4046466 -1.7588624 2.8844743 3.606208 0.6934266 5.2832956 0.04176686 2.5656714 0.80883807 3.2059216 -2.5167692 1.3709493 -0.6889973 -4.0013824 0.457644 1.51636 3.100462 -0.84107786 -1.8811867 2.4027557 4.484878 -0.8624166 1.0184554 4.478717 1.0503099 -0.6278397 -3.3633895 -2.9674127 -0.90218776 -0.150452 -0.40627182 -2.2793255 -1.8597952 -0.5674896 -2.2950275 2.0049546 2.8580003 3.3181453 -1.0894526 1.8990372 3.331959 0.47845334 -2.0923376 -1.7896686 -3.0426657 -2.5029855 -4.5153975 2.724491 5.833849 4.563134 0.5389135 -4.7900667 -0.2666502 0.8336383 1.353902 -1.4055393 -2.9093246 1.971033 3.1697106 -1.2012861 -1.1508497 -1.5470462 -0.4855037 0.2996418 -0.11845181 0.6197377 3.0944462 -2.2147985 -4.39076 0.5899452 -0.077261895 -4.0057793 -4.685025 -2.0395627 2.19171 -1.5678847 -0.7958859 -1.371985 0.81652737 0.16721886 -0.5862932 -0.19854522 -1.3911847 -1.1632477 3.724361 -0.8617237 0.94632655 0.4399091 2.3961225 4.8853045 3.2697692 -1.5866406 -3.1741652 -2.455917 3.2100363 -1.9886392 4.0735526 4.0604997 -1.20261 -0.317559 2.4811516 1.3030128 -6.0094748 1.4725295 5.5534363 4.021968 -0.08028219 -4.0705757 5.6553774 4.951733 -1.1042867 -1.5535731 -3.7202187 1.8371644 5.825296 -6.1976376 -2.452257 2.0119188 -1.7502605 0.9405642 3.505536 -1.9013101 -7.2442403 0.30115467 0.56181717 0.4707837 5.610489 0.098750874 0.48794222 -2.8626647 -2.7044554 -0.7966699 -0.71849215 0.06755099 4.9543295 -4.894128 5.8413672 1.7596257 -4.178421 -1.3855473 0.6175145 -0.043649137 4.744682 -2.2057104 0.8581457 -0.07804763 4.6412373 3.4750788 -0.002399981 0.2520668 3.1317303 -2.7964678 -6.153286 -1.4251254 0.3975041 -1.0188632 -4.3670382 2.103259 0.40257788 0.63338095 2.9580564 0.4323585 1.1779513 1.5795296 -4.961244 -1.2923654 3.0304341 -1.441578 -1.1032583 -1.864387 -2.73572 -3.1041088 -0.46488434 3.9893086 -1.8164095 0.07005051 2.942924 -2.1098523 3.9238281 3.1680439 -1.6922393 3.844088 0.59767395 -0.683385 5.71938 -1.4168582 -2.2711334 0.4928826 2.6356575 -1.4965818 -0.06405746 -1.2714691 -5.7317085 0.99793035 -4.476433 0.12137259 2.9315774 -0.3078765 0.5591746 -3.5037224 1.0600042 6.0417314 -0.26579133 -1.1000171 -1.0380908 -0.71454066 -1.3091128 -0.4681763 0.91220194 -0.18206528 0.702768 -3.113688 -3.311278 1.6854438 0.68073523 -4.353645 3.3031504 2.1233726 -1.9909981 0.30792406 3.3767495 1.834408 1.4283226 0.31668645 -3.1332374 -0.7773526 2.8947709 -2.9588642 2.5489998 -4.3283567 0.6659229 -3.9631984 -1.8868871 1.514302 -4.5216517 -0.3662426 0.9026867 0.6514857 0.4229979 0.22288308 2.3205957 0.7578106 2.860732 8.286131 5.2374063 -1.1424692 2.2671223 1.8017633 -0.85498327 -0.7931254 -4.1610746 -2.1460671 -0.51159 2.331534 3.3655581 -3.8399248 1.4911675 -0.410536 2.0757854 0.7904066 3.51188 -0.3776301 2.9247015 -2.469454 1.6520023 -3.516422 1.971008 0.041640446 3.0032706 4.1257114	4,5-dihydroxyphthalate(2-) is dicarboxylate anion of 4,5-dihydroxyphthalic acid; major species at pH 7.3. It is a conjugate base of a 4,5-dihydroxyphthalic acid.
12302400	7.7484913 5.1755238 -1.7858267 -1.8676895 -7.114681 -0.77475727 -4.862431 -2.7032063 2.2772193 10.405455 14.554918 -9.414971 -3.2247276 15.890487 3.5595264 -0.27925754 18.680124 -2.5127993 -10.307478 5.293107 -4.2913494 -14.022338 -9.707623 3.8218951 -11.359638 3.4024992 -2.4262998 18.73845 -0.22550526 -9.610042 3.4044788 3.1260364 -3.1524227 7.67262 15.5082245 0.25280857 -1.226319 5.5555253 -6.0419455 -0.07738481 -7.832334 4.956243 19.2048 -5.3621974 -3.5146499 -0.47514716 1.9819235 -2.2828107 -3.6656635 3.548413 7.1336055 -8.622841 4.8016148 -0.030845001 0.8207716 13.7581625 -2.1836512 10.518207 -2.2012262 -0.2662052 9.649063 -8.532782 -4.3097577 18.417343 -6.0250807 -4.4875126 3.4730675 5.745642 4.0639515 -6.7073364 -9.145304 -0.73148024 -8.786342 -3.5461338 7.661279 -4.837967 1.9574704 15.029048 5.413126 7.265078 -4.4660096 -2.6459246 -0.58006465 11.463911 2.8920434 -6.421307 2.7910402 -9.069885 14.734445 -5.019433 6.182947 -1.5407777 -7.065111 3.372548 -1.678812 8.565492 -2.2289948 5.0906634 -7.2195725 -4.708454 1.3764021 -15.225158 -6.3303013 2.893941 6.700539 8.406699 -9.039754 -13.882763 -5.8546467 11.865672 -11.410978 7.4151335 3.5293417 -2.4600017 9.210648 -6.588468 0.08322049 -3.4003074 6.464829 11.283019 3.3447561 7.134618 -4.1067905 -3.5010746 13.247368 -14.831664 12.511509 2.754715 -3.4776568 9.3053055 0.6942848 1.0702721 -13.283582 2.273489 9.153916 5.977785 5.984636 3.4391448 12.686947 9.740521 -7.0868344 -0.26049054 2.1214058 7.2011437 -0.6405537 -7.31153 -10.239354 6.993175 -3.6596832 -2.498785 -8.732079 -2.017895 -8.616551 3.4225173 7.822477 -3.1388593 4.450204 4.6015964 9.63495 -6.366539 -4.4482584 4.7353396 -7.7334757 -3.3112571 -15.711529 0.7765274 10.695183 3.1694922 -7.7775526 -5.8889475 1.8333302 8.280741 -1.272716 0.9663484 -4.74319 -4.1763215 -4.189977 7.7554708 -2.0422764 3.1541455 -7.4423943 5.693735 -9.990476 0.45715064 7.439581 -0.39718935 -7.9974833 3.3014405 1.9597954 1.0870167 10.201094 6.259341 6.898416 -9.651661 7.0365396 1.0911502 10.640765 -3.1608908 2.2217567 4.4863305 4.191708 5.5545387 6.469686 11.112967 5.662684 7.3870177 8.59835 -0.57863164 3.5505495 6.8018026 0.8250997 -2.1740026 -7.877332 -10.167948 5.3540154 0.016801193 2.422831 -4.457006 0.34131515 5.501066 7.9613967 -6.391958 -7.2280836 -2.401889 1.0683619 -11.915723 -3.5244627 1.643378 0.878523 8.932209 -3.0532107 -0.115178205 5.844307 -5.0390162 2.602742 4.254119 3.6329274 -1.5438657 -3.8751652 -14.819152 -7.563058 -0.3311038 -8.452059 3.2380233 -10.410349 -3.366652 -1.2877104 10.73099 -5.8849926 -7.023159 2.2039576 1.2086176 -1.9600388 1.4841604 0.86156726 11.548366 7.437806 -5.163 4.2627482 -1.7946723 -11.771301 3.40237 -9.685953 -0.42683005 -6.7786083 -7.17355 3.59835 -1.9744011 7.741534 -3.295104 0.5133785 -2.7517195 -4.788519 14.032555 8.090268 -1.550542 -2.6343076 3.4624825 -4.3954835 -9.529468 -16.3674 -4.9566793 -1.6495384 2.2860765 -1.3779066 -7.554626 -16.253798 0.9501612 13.220972 6.583073 5.784664 -3.1507483 16.0817 6.2001143 -6.83274 -15.0623 0.7420006 -4.6033297 1.2136791 8.302402	Canophyllal is a pentacyclic triterpenoid with formula C30H48O2, originally isolated from the leaves of Syzygium formosanum. It has a role as a plant metabolite and an antibacterial agent. It is a pentacyclic triterpenoid, a cyclic terpene ketone and an aliphatic aldehyde. It derives from a hydride of a friedelane.
160531	4.877075 4.327765 -3.8558304 -0.30035624 -4.288481 -3.7517521 -6.3626204 -1.5937146 2.6755414 6.9138803 5.681396 -4.7467756 -0.31903416 12.44519 2.2311118 1.4828357 10.065715 -1.0863934 -6.0032797 5.6526146 -5.803823 -6.9454317 -8.3541 0.34061497 -6.3168764 1.2751309 -1.1514629 12.677187 -0.7364806 -5.08473 0.08623313 2.085765 -0.15662502 4.5633335 8.243981 0.5110143 -1.2393752 3.205377 -5.359293 0.4591317 -4.542858 2.4327269 12.071245 -1.30714 0.1133802 -4.1509027 3.7814274 -3.4788055 -3.111551 3.1986244 5.2913713 -4.247894 4.730786 -0.8785463 1.0207812 6.9376354 0.152293 4.290667 -1.3073947 1.3557845 5.5821514 -4.035699 -5.098569 7.1429543 -3.3096383 -2.068188 1.5756068 4.8401504 1.3309661 -1.7821201 -3.1582358 1.2541438 -2.3365788 -2.2329342 6.0872254 -6.0515904 -0.5376754 8.297997 5.228611 4.9175987 -1.8409741 -3.3428242 0.50182813 7.051838 2.0206606 -5.936181 3.1872823 -3.7054656 11.512917 -6.6320834 3.7531946 -1.4248428 -3.73841 2.1147404 -3.2996624 5.6302547 -2.2471385 0.16991994 -4.2910686 -1.0414292 -1.6117282 -10.704914 -7.7499046 0.51455075 5.581296 3.070776 -6.343028 -8.768238 -5.106815 6.7698946 -8.5314 2.0508137 4.54801 -0.2763053 6.1237593 -3.9574502 0.26552573 -2.852657 4.5055056 6.2161903 2.1835384 2.6409483 -3.989363 -3.8539975 8.51619 -9.331651 8.27265 3.198514 -3.102962 9.698371 3.703962 1.6983668 -8.070919 0.4558093 8.463442 3.4962854 5.765177 4.3843193 5.83822 7.971165 -5.1637535 0.055952877 0.837891 5.8700647 -0.6919548 -2.4399812 -5.319336 3.838157 -3.0817804 -0.41907424 -2.8494754 -3.3335423 -6.019126 0.6811696 2.7775931 -2.4836583 4.9672847 2.22081 3.5130928 -3.2656012 -3.9088762 2.3056977 -8.266177 -3.3328032 -9.440244 -2.4539938 5.170263 0.522641 -3.5137048 -3.2094042 -0.6444684 1.6220801 1.4277724 1.0467609 -1.5608693 -2.4937665 -2.0373924 6.3948903 -0.6612917 5.3863115 -1.862494 6.136767 -7.086598 -1.6676737 5.113736 -0.57793516 -2.497377 1.7406019 1.6765808 1.6174647 6.8237486 4.876784 6.546793 -5.003193 0.7091064 1.7142681 6.682636 -0.9505773 0.74387664 1.9005226 3.0522318 -2.6731172 6.070452 6.600645 4.7743764 6.9190936 3.1338592 -2.0808678 1.0798656 4.947198 0.09829183 -0.3619585 -3.6399498 -4.41977 3.455541 1.9596032 1.5210667 -4.3861313 -2.9431891 1.7086167 5.4921646 -7.2399855 -3.8300176 0.09598379 1.074517 -8.21801 -0.3366379 -0.685723 0.8160881 2.254036 -0.71206206 -1.1234915 6.499677 -2.3784435 1.3502426 3.4598064 3.1183233 0.8682307 1.0385038 -7.7601633 -4.875577 -4.1049795 -5.8219514 2.163094 -6.0688367 -2.1018126 1.9710463 6.0483494 -0.765524 -5.019445 3.0366638 2.3722396 -1.805224 1.2926651 -1.4450347 6.452732 6.465763 -3.6122613 2.8020535 0.4930671 -6.484273 1.8203061 -5.671692 1.0624748 -8.130926 -5.782126 0.7581091 -2.6798933 3.8050082 -0.4588952 -0.6317813 -0.28261697 -3.802397 9.091307 5.857168 -2.9902308 -1.1042601 -1.0012442 -3.353829 -7.769411 -10.328529 -4.8288407 -0.47079167 2.0552285 0.5149764 -8.064012 -9.98609 0.04094557 8.830567 3.5468063 0.9966874 -1.6303691 11.020459 1.4367232 -2.8871565 -8.147069 2.5493798 -3.2992432 0.45449954 4.393417	Androst-5-ene-3,17-dione is an androstanoid that is androst-5-ene bearing two oxo substituents at positions 3 and 17. It is an androstanoid, a 3-oxo-Delta(5)-steroid and a 17-oxo steroid.
52921827	4.7480936 9.650484 1.6517725 -6.2958226 -3.4034395 -6.419883 -8.649243 -0.62961113 -13.693359 9.971169 18.33648 -6.6885242 7.2952724 3.1469471 3.7916381 -3.1986248 8.111443 7.771484 -14.0594425 3.9395854 1.1289666 -0.5509098 2.0877535 -10.206952 -7.3206067 5.598349 2.9607487 15.252689 -5.39732 -6.9165273 -0.103667244 -6.4693656 -5.5168786 4.5112786 18.294209 9.611152 1.3380018 9.543496 0.6315177 6.0940323 4.1521997 -11.162988 -3.2826555 -1.7725377 -8.7457695 4.6595316 0.28545523 1.2177718 -4.2916584 4.1304 10.420411 7.6398935 8.405668 6.838105 2.2061281 -6.3557324 -3.7176661 2.9359596 0.9031184 -5.6542425 1.2368697 -10.271132 -2.1073568 14.453231 2.7237437 1.7519827 3.0771503 0.57176113 6.4635897 -14.764218 6.8851724 -2.9964223 -4.7233043 0.46547067 -0.9403777 4.9543076 -4.8637533 11.283008 6.8621936 3.6372812 -3.956772 2.1670249 3.8716521 14.587115 2.7049675 -1.2299397 -4.986523 -2.4288113 11.995766 -10.992432 2.8380888 2.391224 11.212418 -3.7777717 -3.877507 -1.6663437 -2.012671 0.9776938 0.591189 4.420009 4.9198213 0.21345916 -6.5646424 -1.0980924 -8.754258 7.526618 -1.3553213 1.1845884 6.1510797 7.950814 -5.1586747 0.5501077 -14.493082 -8.052129 -1.3006517 3.213918 -11.772949 11.5364275 8.242302 11.059345 17.327919 -0.7829608 8.410649 1.2041138 13.18998 -23.342482 11.587318 16.925642 -8.642414 13.702052 10.331766 -10.296935 -6.1245255 2.7129815 9.9695215 -5.535955 4.600836 -1.3903825 12.769607 6.924571 -1.859935 0.08701213 4.609012 4.6396546 9.342305 -18.416122 -5.008127 11.67501 -8.875039 -2.7177706 -2.965711 -3.4467719 -12.093379 2.805474 -1.6789429 1.4680423 -2.422928 9.1788025 16.560637 -5.0160866 -12.289384 8.171089 0.34182432 -5.00214 11.992066 2.0806797 1.3252336 13.451664 -3.5024195 5.65752 -0.9534751 8.551344 -0.53370374 5.54195 0.28262204 3.953779 13.210854 2.1517243 -6.9064283 -3.2962606 0.14816064 3.1400948 -5.4815936 -1.0410491 8.882289 1.9269271 -5.699185 -2.9558394 4.5363283 7.1611323 1.9588886 11.58901 2.671136 -2.1957107 5.0011625 8.6558075 9.901026 3.3091915 7.783547 4.144698 1.8445232 3.5703726 2.2286646 -1.670371 4.6151896 -6.0723886 1.5241793 -8.419436 4.30437 -5.051496 -5.1073017 4.749515 10.318078 -11.492533 6.378946 -5.439787 4.302644 -10.502459 6.0718226 -5.647562 -4.817905 13.403617 -8.353461 3.9936266 -18.17599 7.965043 -11.18479 -2.8576083 -4.6880565 6.307661 7.6683874 2.3784468 0.2510944 -6.423847 3.3516886 -0.33597788 11.060972 -4.8463125 -11.622785 -9.317539 -4.3082795 -1.5197781 1.7297515 -2.4491236 -1.8813477 6.766156 -4.133483 1.2680898 -5.296686 16.426353 11.1746855 2.8767145 -1.6753223 2.481891 6.102405 -7.7784615 12.724176 -1.9922258 -11.223885 -7.599124 6.0182176 -5.142812 -6.5040226 -5.251311 1.1676114 3.0595484 11.07706 -4.397032 10.078383 -2.8220382 -6.3930807 -2.5729806 -1.1260219 3.228686 -4.674772 16.119852 -0.40317836 4.2423573 9.845658 -6.125662 -9.51406 10.595157 -4.1671543 4.063975 7.130566 11.340122 1.9949707 -7.082255 7.5733213 10.37836 3.6260617 1.2141663 4.712116 -1.5327995 5.2211523 0.86112875 2.4462516 1.5828325 -0.05973512 1.2134303	(2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid is a polyunsaturated fatty acid that is tetracosanoic acid having seven double bonds at positions 2, 6, 9, 12, 15, 18 and 21 (the 2E,6Z,9Z,12Z,15Z,18Z,21Z-isomer). It is a polyunsaturated fatty acid, a very long-chain fatty acid, a straight-chain fatty acid and an alpha,beta-unsaturated monocarboxylic acid.
45380223	0.7172105 4.5606575 -0.45428818 -7.9394774 -2.4380286 -7.921988 -1.4565164 2.9121466 -5.061579 1.3864359 7.378168 -7.897166 3.0607827 -3.9940715 -1.7041738 -4.926492 -0.373199 -1.8130125 -9.531097 4.889903 -6.3130155 -5.9935045 -1.9261029 -7.0927444 -4.518295 1.7588853 5.3891277 5.0821295 -4.1279244 -6.7745075 0.41980046 -3.0823233 -0.02074805 7.2398853 5.5555983 4.9837894 -0.58156925 3.7822375 1.2749536 7.9220695 -2.273398 0.4319741 -3.3510532 -2.6831613 -6.844359 0.40798667 0.007875763 0.9238463 -3.4643116 4.966323 6.226231 2.9832096 -1.2718992 3.3667188 3.2307496 0.6666378 3.2080703 2.0075805 -0.17215692 -3.509283 -0.52533746 -2.7911077 5.740951 4.6015 -5.533099 4.4398465 5.681976 4.039398 0.6689885 -0.07622462 2.63399 6.4272223 -9.06223 -1.1539708 -4.46846 -1.2951771 -6.2601976 0.8099472 2.3415453 9.181424 -7.2959127 -3.729659 -3.786246 6.954327 5.191231 -4.6144514 -3.220144 3.0153775 5.696734 -0.3441411 -2.445961 -0.2550333 -1.2388855 5.9102926 -1.8609161 2.138457 1.0916147 -1.3989283 -4.761659 2.0041888 4.8031797 -0.18821481 -3.255259 -2.687971 -0.13026103 -2.8167553 -2.8421583 -1.4944822 -1.699855 3.893476 -3.669712 -4.8002887 -7.175352 0.024956845 2.9374487 -1.5692294 1.9525456 6.1730123 1.1669171 5.760618 2.2277403 -2.0124538 -2.3449407 -1.2087328 2.5995548 -6.562189 9.185204 8.028307 -1.8662851 1.5334351 7.963607 -1.3679932 -6.5263386 5.4118595 4.836041 -2.1217003 -2.6435585 -0.41558257 11.364313 1.1283001 -0.2541361 -2.4292393 0.45382315 4.190723 6.8883176 -10.895415 -3.716893 5.378148 -3.8922114 -0.9805291 0.48323286 -0.645658 -4.27202 2.8017688 0.8660067 -0.69337547 4.296059 3.3821719 4.9253426 -4.334341 -6.5385537 0.37922922 -0.66703796 -5.5145087 2.5302327 -5.2926497 8.791531 5.2794914 -3.7263803 -1.0725629 -3.7962785 6.2805257 2.208625 1.5070369 -0.818223 -2.6424139 8.876996 6.5436525 -7.6134634 -9.5806875 5.0665 -3.040151 -5.707808 2.6706216 4.5570183 2.6266663 -3.7426512 0.66093725 2.014527 4.0756035 6.4696445 5.8214383 3.6997817 -4.4778576 -0.7246495 1.7355306 5.5331364 1.9493617 3.0022156 -1.1599973 -4.2149487 -1.6196967 1.5913999 3.7997797 -2.1793745 -2.6426425 4.3924294 1.7180306 4.479936 2.1244895 1.6314408 0.9740664 1.292789 -0.6451521 3.4892612 2.8330612 -4.487187 -0.8338806 3.0497022 1.8962598 0.3651315 3.783333 -5.5355964 3.0082994 -7.577351 3.1229746 -2.764449 1.517784 -5.8955603 5.1336455 -0.32414708 4.967305 -6.6285734 -3.9599295 2.259962 1.4085711 3.4223251 -2.1765501 -1.4570333 -1.4746859 1.7249267 2.6952128 0.5437904 -1.3571995 1.0070043 -2.386374 -2.4083714 -0.5781358 -3.3133125 2.3252976 6.13934 2.4211338 -1.3990458 3.5307362 -3.355333 0.78456616 5.864551 -2.603021 2.6957443 -0.67813975 0.8432898 -5.490218 -1.9940405 -0.16737744 0.89641196 2.995141 5.399404 4.390046 4.860174 -3.8739583 -2.650266 -1.09325 2.0733004 3.506371 3.4090548 -1.6992829 -0.48837775 1.5780568 -1.1470919 -0.90202814 -6.1090927 1.4832642 0.043320417 2.173016 4.7062793 0.14146094 0.58279765 1.8581948 2.9617782 -1.6823092 7.988444 -2.3872242 2.8385732 -3.8541167 -2.4629066 -6.314541 0.30279577 0.9742499 3.131031 3.2967086	Dapdiamide A is a member of the family of dapdiamides consisting of alanylvaline in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group. It is a dapdiamide, an enamide, a primary carboxamide and a secondary carboxamide. It is a tautomer of a dapdiamide A zwitterion.
3802768	-0.17686762 11.395202 -4.2980433 -3.3813205 0.6542045 -6.8795967 -12.932564 6.9546328 -2.6258657 1.8612595 9.702189 -10.90022 -3.5977068 16.656273 1.8617581 -3.1212916 5.7263885 4.2007017 -14.740351 7.6850176 -9.790386 -0.36175287 -6.050087 -9.461237 -2.9093797 -3.0620813 -1.8442411 11.855054 -3.592247 -6.6925554 1.4895166 -2.5834336 2.9342241 7.242596 4.7283883 4.7990885 5.186729 4.529404 -3.431163 -3.5806522 -3.4734333 1.1842965 2.6752186 -4.7631035 -4.958294 -1.42503 9.042882 -5.049045 1.708855 0.8935675 9.827806 -0.5571775 3.6906638 3.3576193 -5.093441 -3.259478 -2.061024 -5.7449756 -9.251837 -2.6542647 0.35791087 -1.5291241 -0.072171 6.958957 -1.5610428 0.7284324 -0.6935529 2.0795422 0.18806267 3.1386037 0.16241169 0.51412344 -3.0434556 -0.26268917 -3.3605266 -1.1381859 -3.1344728 14.461734 10.658432 10.488006 -2.2636664 -8.647784 3.800791 5.4031262 -2.3784509 -4.3603535 4.514835 0.58580697 14.483515 -8.157809 -3.5492518 -7.7949996 -0.046969093 -1.0741248 -3.8803754 6.1787477 -3.8167162 -1.8143063 -5.3979053 3.445581 -2.9897296 -5.458823 -9.5657015 -3.5419302 5.931523 1.4022399 2.923373 -2.855089 -1.1608871 5.477877 -4.0252814 -5.46844 -6.358432 -3.3645442 14.624008 -6.455596 0.4879874 2.4806235 5.6564617 9.197396 4.092967 -1.4409754 -12.431133 -0.14893067 10.082055 -9.61406 12.217739 9.723055 0.8090583 5.114327 7.0032673 -0.27739117 -14.869995 6.5270376 14.661132 2.9332833 2.1039855 -3.4725308 4.3360023 8.971225 -1.497084 -3.391515 2.505518 8.697251 13.519183 -3.2198312 -4.387246 10.085092 -8.562334 -0.3293047 11.53317 -3.3589454 -15.707994 1.1057316 -4.2775893 -1.1980366 6.4559755 2.932382 5.349887 -9.069275 -3.299956 -2.418347 -14.200904 -5.3260303 6.0494123 -9.430054 16.799986 6.0493355 -4.201351 -3.2595701 -0.4306612 -2.6831918 10.080904 -5.4645247 4.741484 -3.5515497 4.9884243 1.0209363 -6.2480593 1.6392972 7.5195255 -0.72345763 -4.866168 -0.38205785 8.040483 -2.3366618 -4.9948564 6.0927577 -1.083372 0.4433037 12.968544 -1.823462 -0.53389454 -2.9517176 -7.0339704 -0.32653368 0.6736355 -2.8211732 -1.8681788 0.3897984 5.365985 -8.657016 1.5753049 4.122556 3.8799508 5.851499 3.180066 -6.1351395 7.001208 4.831857 2.3366048 6.8291984 3.0571792 7.0627203 7.12514 2.3302088 0.98537797 1.5015892 -6.0177774 -3.0211954 4.6456227 -16.13738 -8.192952 -7.6287603 -11.6726055 -2.56262 5.8667088 -6.963698 0.18731938 -4.4428277 -2.005842 7.9188414 2.5218637 -1.4405172 -1.1411225 -0.69875896 0.47582173 3.2571352 1.577736 -1.4478801 3.0149229 -13.150188 -9.066724 -2.0204976 1.2376555 -1.8283172 5.739529 1.586127 -7.597125 3.6877437 9.591071 6.804162 10.838453 0.41184133 -7.7453184 0.8068555 5.4889545 -9.056834 -1.0790489 -9.2841215 -1.0450538 -4.6435437 -8.643272 6.5609045 -7.7915893 -1.4157872 -5.5882163 -0.24126425 2.7870562 5.771643 3.6431072 -2.469244 -0.2480655 7.0697155 17.038979 -2.4114401 2.5221815 1.2673569 -4.34691 -3.0594578 -9.930542 -7.624771 -6.9674525 7.648902 6.4202433 -3.6208704 1.7319896 -2.4565325 4.8555226 -1.7172269 1.040417 -0.6349896 14.689706 -7.8368506 3.1100082 -8.331699 -1.2184628 0.85078084 -0.18437278 4.830615	7-{2-hydroxy-3-[(naphthalen-1-yl)oxy]propyl}-3-methyl-8-(morpholin-4-yl)-3,7-dihydropurine-2,6-dione is a member of the class of oxopurines that is 3-methyl-8-(morpholin-4-yl)-3,7-dihydropurine-2,6-dione bearing an additional 2-hydroxy-3-[(naphthalen-1-yl)oxy]propyl substituent at position 7. It is a member of morpholines, an alkyloxynaphthalene, a secondary alcohol and an oxopurine.
440305	-1.6771992 6.375004 1.507103 -0.4339015 -1.3515458 -18.775885 2.427427 -0.33607796 9.9522915 2.6223712 -2.464926 -4.291683 -8.109683 4.3440228 2.973847 -1.3842554 4.0680485 -5.87932 -17.755266 9.187048 -5.1787267 -11.46015 -7.535488 -5.1799564 -6.4535627 2.6745622 1.6312671 3.9483068 0.63738376 -3.1746995 0.30141252 0.26907796 3.9927921 8.605431 13.29479 1.5347247 -3.3784857 6.8752785 2.9793189 2.1612425 -9.932941 4.087842 -1.7274044 0.47986495 -2.66822 0.49258435 -0.884659 4.2988863 -2.6690578 15.840335 5.3789477 -1.5577302 6.7841587 1.4561071 12.05632 2.298109 -3.9539874 7.192865 -2.4769728 -1.1256365 3.9980938 -6.164541 0.56074536 4.7635317 -6.981714 1.021356 3.6594596 5.0496826 -0.745116 -5.4470835 1.9419711 4.5321507 -8.084544 2.2183094 -0.10870008 -7.341005 -13.853918 8.879488 0.30546993 3.791175 -6.792554 -8.080744 -3.959942 3.6729212 4.729728 -2.8767018 4.707568 3.0819669 4.348434 -2.1291637 -0.95811224 -1.7236952 -2.232122 4.2242613 -1.4820977 -4.1065955 6.2745237 2.0881882 -0.3902196 -4.2426343 6.748227 -2.4145875 -10.915045 -0.34421206 8.32603 3.4015179 -2.5253322 0.51216906 0.22188896 2.1708853 -5.6580663 4.190751 3.5440183 -1.8501756 10.137045 -8.567411 -2.1659615 5.841851 8.55528 6.7884016 6.9275513 1.8531017 -8.408911 -5.1770535 4.5353 -14.0168085 13.1059675 6.987076 -11.717866 5.652507 -0.33451492 3.246194 -8.943328 11.625808 18.414833 3.9194946 4.4090133 -1.9371246 13.282329 10.302515 -5.7015905 -0.91062427 3.515419 3.2011223 17.179178 -6.831284 -7.077448 11.171321 -8.80649 2.0797284 7.4623003 1.8135375 -6.098532 1.6346258 0.73791707 5.207632 15.726709 5.4928074 13.930891 -4.457078 -15.668629 1.4763756 -5.422145 -0.056186438 3.2010384 -3.4553478 24.587097 6.516927 -9.135193 -1.9129726 6.2965727 8.458967 6.843474 -0.70338666 -2.150403 1.4460343 10.10298 9.711845 -3.403532 0.1667563 -7.4377985 0.7071561 -10.893175 -0.43540594 1.3141112 -2.6518173 1.8381546 -7.034849 2.2253032 -1.213441 7.3103147 4.1768527 3.6943285 5.3272214 -0.070423394 5.341351 3.7031503 1.6926298 1.2446676 0.12445603 -0.5333873 -0.31097007 4.3795238 11.425945 2.9866645 0.17092338 -0.016171858 1.6700965 1.1939064 6.9946685 1.9001341 -0.93066853 -6.0605445 -2.315114 -0.9782806 6.163188 -2.701304 -1.2034204 4.1112747 -4.7447715 -2.4416056 -2.5359416 -2.1644912 7.6663857 -3.2208028 -8.503799 -7.0061736 3.0165694 3.300494 2.4649696 1.1345433 3.7117846 1.5528497 2.2091258 -2.1060598 1.856402 8.250334 -0.52967834 -9.86686 -4.615609 -4.1643715 -2.1704526 -3.2955012 0.9587145 5.3498964 0.06041556 2.0686567 -4.69477 -2.9364774 -3.4707572 4.3616157 2.4128888 -6.825224 5.6786036 5.6439657 7.92815 1.4945973 -11.882657 -3.7769685 3.9139266 -6.3141413 -4.331592 1.8203988 0.89938855 -0.23567784 -2.660055 6.5875206 2.9720619 7.381588 -0.7570001 0.05679807 1.283084 1.9187719 2.2960813 11.469468 10.829467 -1.6636739 -5.1630588 3.5606034 4.730098 -0.14909886 -2.6992004 3.3792973 -0.7603638 6.8506966 -7.144595 -4.7353487 -3.3380618 9.386085 3.1606019 4.780394 -6.856544 13.212446 -1.8397117 1.0577018 -12.177734 -1.1938673 -5.3153996 7.740143 2.7193456	2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid is a member of glucuronic acids and a glycosylglucose. It derives from a D-glucuronic acid. It is a conjugate acid of a 2-(beta-D-glucopyranosyluronate)-D-glucuronate(2-).
53235510	-1.0129621 9.876959 -4.8156233 -7.4694014 2.7500918 -6.9584923 -15.459793 3.729401 -5.3652015 1.9071226 13.252002 -11.653939 -0.06236194 14.641601 6.231967 -1.2215555 8.430067 1.8924506 -16.436424 10.00175 -8.724081 -1.3639684 -4.160683 -11.868173 -0.5751688 -0.90514344 -1.4762176 15.070087 -2.9973853 -8.2112055 3.314493 -1.1333165 5.146578 11.232173 2.6537306 7.5627427 4.15986 7.000354 2.304114 -4.0077157 -6.129406 -0.5870166 1.4283485 -9.161745 -0.54311025 -5.1231794 11.090335 -13.177303 0.9351479 4.946297 10.160729 -1.4501624 8.612516 5.3675303 -0.6047376 2.1087794 -4.4627886 -3.9786015 -10.058198 -4.421093 1.5390272 -0.91500384 -1.1274456 8.973946 -2.457749 0.97316504 0.5750821 0.5158467 -1.6946402 7.057041 1.3511857 0.86593884 -4.732678 -0.47205985 -4.5342183 0.29289296 -2.9129095 12.322758 15.486397 14.039179 -2.594939 -8.330527 0.2053895 5.4315915 2.088078 -4.8790097 -0.26577213 -1.419275 17.958168 -7.0581374 -4.475858 -7.273773 -1.6668959 2.3012137 -0.6427756 7.5374002 -2.1952825 0.16565947 -6.227898 3.2655838 0.20703867 -9.475061 -10.699016 -2.8647025 2.757555 2.5406997 0.43837968 -8.62673 -0.029425409 8.40827 -7.752348 -4.41012 -7.9429693 -4.985607 11.484732 -6.17212 2.7510192 6.603247 2.4541779 8.957427 5.9092655 -6.6429477 -7.5674076 1.0902411 13.770286 -11.514076 16.21499 8.6084385 -1.0265288 6.5340643 8.417301 -1.0530212 -19.613007 12.559381 14.547332 4.858636 -1.35478 -4.9138336 7.6059127 9.800214 -3.0140464 -3.2505033 0.35637364 3.8030083 10.821789 -12.212119 -7.560908 9.332309 -11.1711035 1.3805426 10.732347 -5.334855 -13.775308 2.8627112 -2.8095284 -2.1903236 7.621106 0.44004363 4.2216597 -9.559083 -5.3525667 -3.4895535 -15.989864 -3.9228704 7.2493286 -11.0070505 19.34272 10.161067 -6.264692 -3.3912911 -0.38753116 -2.7220104 11.85535 -4.613752 7.1276503 -5.2372074 3.7898717 1.2819186 -10.091024 1.0722318 10.171408 1.5435001 -4.5074444 -1.2944108 9.221562 -0.856974 -9.416576 8.331449 -3.9494743 1.8920785 13.581549 -4.0211487 1.4736462 -2.9255452 -7.2042775 -3.8667636 -0.22558606 -6.362237 1.2009847 -1.1125896 8.698263 -11.411389 3.6327956 2.7446456 0.9564342 5.379632 1.3683227 -2.7197628 6.7996435 6.653742 -4.0238748 10.676623 6.357462 5.338513 10.189622 2.5938659 -1.5892017 2.204684 -4.6907024 0.6011124 9.278111 -15.58689 -11.86312 -4.404365 -8.864382 -1.887835 9.9105625 -10.6522875 3.015583 -4.9202957 0.4448261 11.086512 1.8258376 -5.661484 0.10947681 5.4688487 -1.7572562 1.3790096 0.37952322 1.0240848 2.0550165 -9.865543 -6.6932807 0.61796975 -4.4859347 -2.2294543 8.204234 1.3321983 -8.648436 1.8806705 6.386348 8.280136 14.159517 -2.5716941 -10.158071 -1.1570392 6.574434 -6.813126 3.4507558 -12.257441 -2.9599147 -3.2960527 -6.7056913 8.938454 -9.590914 -1.090461 -5.358636 2.4547815 2.7813225 7.5818367 2.8602583 -4.501733 3.301057 11.984821 18.398066 -12.749424 0.7324211 6.6693215 -2.3391898 -0.8758739 -16.320885 -8.031913 -8.006221 9.541126 5.7263036 -3.2072632 7.2581215 -3.3354611 3.6362185 -6.2341332 3.8376584 0.2376853 11.808905 -8.472767 4.6651464 -8.760328 1.8673196 4.398327 -0.13088731 5.707941	BGJ-398 is a member of the class of phenylureas that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-dichloro-3,5-dimethoxyphenyl group, while the hydrogens attached to the other nitrogen are replaced by a methyl group and a 6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl group. It is a potent and selective fibroblast growth factor receptor inhibitor. It has a role as a fibroblast growth factor receptor antagonist and an antineoplastic agent. It is an aminopyrimidine, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene and a member of phenylureas.
91825582	31.395153 234.44423 -4.925619 12.651626 76.818954 -318.77246 -60.414997 147.10739 175.63318 80.19683 100.868484 -186.49176 -74.538956 237.87442 59.17488 -50.296467 74.70845 -26.49757 -400.88635 176.72102 -157.63698 -156.09224 -222.72208 -80.841705 -161.33958 8.79629 -43.754642 143.14267 -12.911061 -144.85161 26.595808 30.420958 62.600372 111.058075 246.1099 8.754939 25.843025 130.51643 32.933167 -94.43768 -107.72314 83.78998 -54.974556 -66.72694 -149.37503 -13.7955475 53.733402 33.01123 14.658715 118.987236 189.10768 -54.721645 99.67949 99.54196 158.49924 -68.891136 -43.62618 -50.65779 -137.40749 -91.97376 35.791653 -70.73339 78.515854 108.424065 -109.928825 5.1371512 35.533733 74.242714 43.94256 0.35476762 27.125025 44.799763 -187.81009 69.168655 -20.775507 16.65834 -207.57335 185.78757 56.417595 91.909096 -64.84516 -133.07935 22.800816 73.39913 -26.725819 -5.1496863 172.1764 80.54222 132.0042 -141.06693 -52.004314 -68.91342 57.350033 6.4824595 -81.84095 -22.612215 133.67606 -38.808983 18.539574 -25.67491 56.185326 36.95578 -207.23982 -5.9788895 106.374245 -19.909029 100.40398 -23.346878 39.8289 169.81375 -141.17181 -23.024485 -56.011448 -46.18347 240.75444 -64.88672 -11.736793 3.1640081 205.4027 129.83371 184.33931 -24.02533 -317.51733 -28.85696 159.29738 -210.95206 331.03992 132.79257 -59.347202 195.64494 76.40435 52.52704 -209.37817 218.06029 372.46967 45.55783 128.1396 -5.9931283 214.25066 236.00504 21.107527 -64.70114 61.636265 127.73583 326.4692 -84.33898 -74.30698 303.20987 -237.41356 27.210756 219.9864 19.318277 -316.67502 -12.179917 -60.263268 88.00449 268.06244 179.18707 213.6713 -135.88988 -124.887764 -25.47436 -285.182 -58.8472 74.56772 -158.80576 434.98175 109.03227 -126.02434 -47.52314 93.78545 33.687958 188.86229 -110.80931 35.316467 -46.6528 179.48212 38.107567 81.96009 85.23176 -61.5401 4.9049454 -58.596375 -73.97983 156.23834 -65.00106 4.3589892 -77.3484 21.937117 -110.83702 207.5451 29.359789 30.663033 -7.905391 -69.88221 99.98978 -9.755888 -90.0493 -63.995697 -17.345053 -20.05323 -125.995445 109.729645 172.86165 115.05215 79.11349 24.777388 -110.92386 111.73149 137.81305 61.359333 53.915253 -41.86569 121.27491 -21.410192 152.31567 30.05699 106.24427 54.139874 -82.60863 -51.498775 -277.16888 -78.49526 45.770733 -125.106316 -158.26392 -82.33119 -85.79188 82.94186 -78.54597 1.892885 121.34653 6.937417 20.228413 -67.722496 6.252571 187.6857 -14.378942 -57.826767 -70.14378 36.42968 -114.04435 -89.357735 -25.191566 105.24349 -31.36357 36.63802 -102.49746 -17.2553 -42.93061 113.4437 94.53374 53.188972 29.317286 25.89064 167.34015 -31.7115 -263.50766 -88.816376 -17.608046 -87.294075 -58.03429 -37.652687 48.754253 18.59003 -68.27069 47.191124 48.26932 26.395702 6.914883 30.925135 89.64034 89.016205 -68.61668 265.9799 100.66172 56.547234 -143.60829 10.814503 58.845596 63.40015 -137.76302 -57.681984 15.957407 89.477936 -172.76889 -28.951395 -120.94399 83.05601 -63.530186 34.738865 -78.61093 216.46721 -81.2589 43.829433 -144.95657 -73.614334 13.200841 11.087745 65.57411	5'-AAGUCUCCACUCGAGUGUCCGAGCG-3' RNA fragment is a synthetic RNA fragment comprised of five adenosine, seven guanosine, five uridine and eight cytidine residues connected by 3'->5' phosphodiester linkages in the sequence A-A-G-U-C-U-C-C-A-C-U-C-G-A-G-U-G-U-C-C-G-A-G-C-G.
10919208	12.107757 9.104766 2.798782 -15.572087 -14.131133 -13.1842785 -15.470691 2.8597016 -15.132169 20.664644 29.122486 -9.776481 19.53262 9.666873 11.972361 -15.057137 18.224121 -0.45723134 -26.89959 0.37284306 1.3714318 -12.194342 -5.8941345 -18.861485 -17.89364 -2.0833578 18.898699 36.6772 -8.960401 -16.366499 -4.7260275 1.6768081 -3.8757086 6.4137187 28.276485 12.576312 8.60606 0.3737275 6.719193 3.590999 13.0010605 -2.1936352 0.7901379 -9.995383 -3.9163146 10.161761 -0.8638909 -3.1017926 -1.8616158 -1.7698543 17.114803 2.2471313 5.1493154 10.184849 3.192895 0.32191074 -8.652374 1.7861173 3.5798726 -12.791459 12.689172 -5.7197013 -0.20634684 18.028528 -6.3243933 6.8770304 8.746633 -0.24636975 14.28821 -13.754025 17.263994 4.251287 -26.384682 0.8717712 -8.206635 -0.46521166 -21.716076 11.635274 10.764842 5.3611875 -10.265473 3.464 -1.6423433 20.700203 3.1759057 -4.143434 -9.6022215 -10.450085 13.471986 -3.2174969 0.9994128 0.92306 16.077871 5.9482584 -2.7973897 2.1292846 4.222517 -0.30029088 -2.8403614 -0.6338842 11.855418 -5.8800244 -8.929414 -4.4675884 -6.067181 11.062799 -6.8324947 0.6033145 10.566421 7.5769687 -6.162455 1.8185216 -26.878439 -16.74891 -2.9013002 -8.528908 -12.891463 17.458757 10.171722 22.497118 16.58265 -3.8037093 25.680103 4.572651 9.519245 -28.580969 16.656324 15.845687 -6.1570225 15.8768835 5.8006854 -5.2563515 -20.137775 10.34671 12.113935 -9.0574255 -4.064906 -0.0042830706 31.339464 17.203272 -6.50394 -0.7185457 3.3841114 12.987941 13.798254 -44.07743 -10.95138 9.324824 -14.157066 -5.9748335 -14.789329 -3.5384455 -21.984196 15.218959 14.274517 -11.110032 -7.13657 18.121382 25.951248 -10.344499 -18.37115 15.95897 3.958013 -14.84098 7.88351 5.3142614 3.0090404 24.750267 -12.60039 0.21587488 1.1496912 29.366764 -4.694727 12.85038 -11.0938425 -0.5029255 21.686384 15.01594 -6.6025143 -6.2653527 6.6700277 -2.775615 -20.043983 -3.8295596 4.852432 3.012852 -18.959763 1.52511 -4.181351 1.0092804 7.7791843 18.578932 11.662259 -8.961439 17.01067 14.305374 22.161097 -8.270825 12.604126 10.991299 9.340199 6.017899 1.4691174 3.9550605 -6.379214 -6.3189983 6.9212036 -14.557557 12.569665 -8.171844 -4.386024 9.704416 10.430634 -9.75975 11.047262 -3.6009617 6.9375963 -8.698204 8.019578 1.5595193 2.899 17.044037 -12.566434 3.8177934 -15.937078 14.189263 -7.4063926 5.0979877 2.5642626 12.349889 2.8595414 9.947365 0.72536093 -10.194979 4.4374566 -7.7177587 -4.39902 -14.929338 -13.2595005 -22.46198 -7.0194545 6.6953573 2.779852 -10.9123335 -3.82964 16.171312 -8.125246 1.8672119 -10.786947 14.046587 5.1394386 7.0852847 2.8854856 3.9316149 0.8532314 -10.293956 10.289987 -0.024709903 -7.247753 -6.738186 0.21664236 -11.826286 -12.503394 -4.2856956 -6.2265134 16.052725 18.123957 7.3435383 11.526456 -4.3101068 -8.898746 -10.001745 3.529553 8.894937 -7.5339065 9.999887 -2.247748 15.788564 7.7296977 -1.2936618 -25.367521 26.57208 -12.031555 0.52618587 5.8637376 4.0261803 -3.2387447 1.0817423 14.667868 17.188938 13.894578 9.131505 3.8104084 1.7881125 -7.0200973 -8.353533 -1.9214789 10.905399 7.775727 3.7754087	Isopentenyldehydrorhodopin is a C45 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species It has a role as a bacterial metabolite. It is a C45 carotenoid and a tertiary alcohol.
10794798	4.6820316 11.859896 0.6336259 -2.4518628 -3.713407 -19.868876 -6.547805 -2.2874231 12.836299 11.651111 8.070913 -10.419592 -10.750051 21.390522 8.0748 0.14561632 17.818754 -7.918496 -29.081318 16.504303 -9.985004 -21.516348 -19.186289 -1.671847 -18.343216 2.2274833 -0.7244749 22.185616 1.7258409 -10.403795 4.7241 1.0405312 0.15627792 12.447397 25.554703 -1.0992882 -5.2208276 14.041561 -5.0873504 -1.52097 -16.083172 6.6704507 12.490013 -0.4083499 -0.50376713 -4.6617093 2.9466324 0.29946202 -3.2328095 20.114191 12.185145 -9.752612 12.761164 -2.0174413 12.869658 9.595822 -4.6898894 14.15595 -6.3726106 -1.3330048 10.605414 -13.575105 -5.1506643 18.179403 -7.4384713 -4.3130016 5.5615892 8.159278 2.6691763 -8.858476 -7.3763947 3.1639397 -11.935153 4.4889235 6.292645 -10.386067 -14.577828 23.307264 4.03052 8.304891 -11.291164 -7.0813713 -2.0354915 11.063681 5.8739567 -11.150069 12.039162 -4.950544 21.135462 -8.859846 3.329144 -2.064095 -4.9093018 2.9046478 -6.387036 2.3442602 3.3203604 4.0075474 -3.4060998 -6.152707 7.595513 -12.646015 -19.839483 -0.15710212 16.629559 10.206224 -7.5659075 -10.676838 -5.957348 12.452784 -15.365897 8.885327 10.361697 -1.4552128 21.325571 -12.8546 -5.3567214 1.3107022 14.510728 12.052558 9.966123 6.818279 -14.068276 -4.9857984 13.909077 -28.550629 22.616175 9.036493 -15.224113 13.911691 2.0383835 5.270209 -19.110157 14.651402 25.766554 8.703678 11.605755 0.8812675 17.419271 18.51043 -11.750788 0.761071 2.837143 6.1372666 15.281662 -8.210195 -12.290607 17.407196 -14.261572 0.6225743 3.5117273 1.861353 -13.614018 5.175882 4.0962877 3.997023 19.868155 10.63244 19.82902 -6.840677 -19.980503 3.0511632 -13.3422985 -3.1518788 -7.586409 -4.6238637 33.06446 7.8060393 -14.363867 -4.8857665 6.829777 11.990058 7.247172 -1.3515062 -5.5917573 -2.1040525 6.9212546 16.378857 -4.0694833 4.000784 -13.360566 8.614148 -16.82955 -2.0265737 5.832479 -3.5014486 -1.2024603 -4.608662 5.5031805 1.109861 12.088473 9.22738 6.9682317 -0.9465965 4.434189 7.0687575 9.235695 -1.4839292 3.8339322 7.008827 5.3671255 0.4852813 9.628407 19.137272 11.618324 6.7411838 1.6704428 -0.03269603 1.4754814 14.089881 2.53574 -4.4869714 -12.65609 -11.710116 -2.1344612 8.306677 0.831743 -3.7887383 -0.6212504 -2.4884708 5.0353127 -9.98764 -2.9014308 5.153456 0.23381954 -17.796442 -9.638479 1.9181103 6.3818083 7.866475 -0.59724313 0.3931663 10.506693 -0.0044942647 0.117613144 5.9441214 10.111243 1.0224649 -11.7922325 -14.199571 -10.135169 -4.864662 -7.5442023 2.0690348 0.33054885 -1.177222 0.9305524 0.98561907 -5.860219 -10.013663 5.2300763 3.4022164 -5.693585 7.365447 4.4773755 15.000405 4.523121 -15.210916 -2.6105561 4.592676 -14.061732 -2.298165 -3.362022 0.35996753 -4.4944 -9.724762 5.2368836 0.7326045 12.054446 -1.0211793 0.48845315 -2.278529 -4.533783 8.428694 21.794127 6.671116 -3.8477404 -5.8313293 1.7391397 -3.2517006 -12.160817 -8.355673 0.21736929 4.3800945 6.961484 -15.998935 -17.843313 -4.738151 19.150301 5.9187713 3.9379525 -5.782373 27.43878 0.39027718 0.06307651 -22.64858 -0.46875447 -7.78519 6.812683 10.466898	Digitoxigenin 3-O-[beta-D-glucosyl-(1->4)-alpha-L-acofrioside] is a cardenolide glycoside consisting of digitoxigenin having a beta-D-glucopyrananosyl-(1->4)-alpha-L-acofriopyranosyl moiety attached at the 3-position. It derives from a digitoxigenin.
6106	-0.36027947 1.3971524 -1.7178692 -2.2927637 -1.2060893 -3.3834417 -0.2475487 1.0846401 -1.3509274 0.0022515878 1.0276213 -4.753202 -0.22895095 0.5653735 -1.388242 -0.9611727 -1.1951771 -1.537709 -4.523199 1.6923053 -3.2418108 -2.4792497 -1.166199 -2.3787732 -1.4293478 -0.079678476 0.31260645 1.9296964 -1.4162769 -2.5185702 0.92984843 -1.4860253 -0.40769058 2.3870237 2.4416993 1.6873325 -1.0304066 1.2168112 -0.74500144 2.4706366 -0.62318593 -0.23046698 -1.1012388 -1.0939689 -3.8721268 -0.17452772 0.0032636598 0.78791475 -0.28395504 2.4136271 1.9923989 0.6190603 -0.10467871 1.3801965 0.7377852 0.17693616 1.1723211 -0.016003251 -0.6252654 -2.3043196 -0.9809699 -3.3214111 3.0965292 4.2374134 -2.3076067 1.769549 2.595465 2.1596584 -0.5960543 0.26985937 0.3720673 2.7887895 -3.422128 -0.88297635 -1.5777245 -0.75507927 -1.5393062 1.2029513 0.8316238 3.3601031 -2.2152529 0.30154952 -0.84729457 2.491741 1.6189146 -2.290933 -0.2871804 0.98308396 3.1691394 -0.53144467 -1.4167255 -0.21632446 -0.60127574 0.897279 -0.67552245 2.3180308 -0.11133458 0.6116119 -1.8631889 1.0363494 1.416038 0.13334438 -0.9353036 -0.87105536 -0.33601764 -0.9178346 -1.3106191 0.89188915 -1.3267264 0.4609332 -0.8885284 -2.1998909 -2.7851417 -0.18254414 -0.3309815 -0.40505874 1.4061034 2.0950665 1.0051904 2.6240578 0.22884613 0.9536802 -2.0959852 0.61869454 -0.28910828 -2.1361244 3.397436 3.553625 -0.57252604 -0.9282083 4.422563 -0.2668529 -2.4612782 1.5675842 1.9232352 -0.69890094 -0.9100732 0.9620318 4.8141007 -0.1853523 -1.3960032 -0.18772778 -0.94133985 1.5953704 3.4230926 -4.5398254 -1.8976115 1.932335 -1.8245897 0.12565823 -0.01967945 -1.3819808 -3.6712918 2.235745 0.46773586 -0.2471819 1.6472119 2.131264 1.7061992 -1.008923 -1.7403597 0.4368569 -0.7009565 -2.722936 -0.068916336 -2.0133932 4.0560846 1.638658 -0.76149404 -0.63152593 -1.1250688 2.805958 0.8263491 0.6513866 -1.1124742 -1.468026 4.314201 2.9240072 -3.9599273 -5.020072 1.9801435 -0.8558954 -2.3547037 0.33129606 2.8141267 1.8128631 -1.5573233 0.5685524 1.6165377 2.788976 2.434673 2.9783099 1.1189897 -2.6200862 -0.09490185 -0.095191434 1.0247403 1.4600486 0.9720755 -0.5575706 -1.5620415 -0.11248842 0.29600018 1.6074853 -0.24911997 -0.41752338 1.9215351 -0.35706028 2.0697594 0.87003523 1.0537574 -0.70811594 -0.94903547 -0.054646865 0.4005713 0.91258335 -1.4936554 -0.104785055 1.7388289 -0.0076002628 -1.3570789 0.47955754 -1.6845336 1.4764011 -4.766973 0.31737173 -2.1195748 1.1825352 -2.8113146 2.5385158 0.7668997 2.7120404 -2.1913886 -1.5494776 1.9410682 0.16672826 1.4109361 -0.3253584 -0.84340507 -1.2445116 -1.085376 1.4390982 1.0051409 0.016691059 0.95235604 -0.9576876 -1.0513592 -0.6900625 -1.9257625 -0.21026874 2.1889112 1.1348757 -1.1296382 1.3331959 -1.1410341 -0.16414706 1.7564926 -1.2018234 0.39730448 1.3341682 0.31139088 -1.6510202 -0.69537294 0.12734926 1.2510723 1.1769674 2.26043 0.40490025 1.7259424 -0.8344531 -0.5164661 -1.4537076 0.027640909 1.3780885 2.5314655 -0.22530968 0.4771648 0.7087418 -0.49687108 -1.561234 -3.3227308 0.0019858181 -0.1313572 1.3922613 3.2217634 -0.7762022 -0.1755026 0.7759188 1.7717321 0.15700546 4.0315876 -0.39709845 2.2751272 -3.031516 -1.7804346 -3.512711 -0.39713913 0.49373144 0.84185547 1.3791876	L-leucine is the L-enantiomer of leucine. It has a role as a plant metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a leucine and a L-alpha-amino acid. It is a conjugate base of a L-leucinium. It is a conjugate acid of a L-leucinate. It is an enantiomer of a D-leucine. It is a tautomer of a L-leucine zwitterion.
16189896	0.29833576 9.05695 -4.2914586 -6.47865 2.6411376 -6.2801886 -14.169991 3.936969 -5.027177 3.375339 7.5633054 -8.659158 -1.213316 9.860992 2.1841366 -1.8753418 5.1306744 0.84982294 -11.517622 7.256668 -8.176473 -1.5253016 -4.191691 -9.648092 -2.220887 0.19642061 -0.46768257 11.041629 -3.0479655 -4.0045958 0.6375894 0.74106365 4.974708 6.9428673 -0.07471058 3.898582 6.4401126 4.262596 -0.809615 -2.824791 -6.2977486 2.205196 5.347041 -3.57822 -2.60671 -5.305452 9.921743 -9.463692 -1.7518362 3.1309352 8.230169 0.7961182 7.033401 2.6492023 -1.9929802 2.8280432 -3.7805443 -4.4172816 -7.051607 -1.4136633 1.6820798 -2.4826355 -1.42949 5.6485066 -2.410287 1.5797678 0.50036 -0.33191854 0.7579621 5.11156 -0.46251985 3.912001 -1.177883 -0.7361245 -3.750518 -0.9952165 -3.6997359 10.651014 11.177907 8.055444 1.1500067 -5.886537 2.3773682 0.07035683 1.1401001 -4.8185387 1.6475114 -0.7013974 14.20022 -4.673704 -5.8671513 -9.886718 -1.3431308 0.7488126 -1.336164 3.315805 -2.0203469 -0.49813 -7.2395735 1.5034868 -0.80656445 -8.051108 -9.187471 -5.172516 4.7244267 3.6181693 -1.3893572 -5.0338397 -0.70298004 4.786093 -3.8753233 -3.584577 -2.7319107 -3.1075187 9.188347 -7.9954762 1.9655018 3.224165 2.510475 7.60637 3.5167768 -4.633663 -7.40186 -0.57102823 8.943664 -8.685479 10.7980585 7.58473 0.41946256 3.2424953 6.269969 0.15116365 -12.624425 6.147707 12.638387 5.242279 0.13371252 -4.261958 3.9924278 6.4963417 -1.5658233 0.03066504 1.1663013 5.0886006 8.4690075 -11.180899 -3.9966953 5.9142494 -10.416841 2.9407566 8.97532 -4.1919823 -9.738006 1.0379058 -1.4022741 -1.630428 7.160729 1.9505816 1.8780173 -9.536463 -3.670796 -2.7839081 -8.439136 -3.7533987 2.6029198 -8.593658 15.580438 3.022304 -3.03843 -3.5226383 -3.2104578 -5.848893 11.879749 -3.5124688 4.844042 -4.8288326 2.2859435 -0.36676916 -5.5728817 2.8547885 7.9263906 1.3670955 -5.867306 -2.752673 8.327609 0.7521585 -5.680954 3.0829997 -1.6445546 1.8656819 13.096415 -2.7900484 0.62041306 -3.4007187 -6.1535153 -3.7657278 1.9607464 -2.73776 -0.85786045 -0.036199987 5.200037 -8.963421 1.530352 4.6572037 0.5786882 5.3834314 -0.78523684 -1.4745604 7.5793996 6.673208 -1.9629273 8.0517645 4.3587093 3.2910678 8.592943 3.2808456 -1.8165545 0.47546616 -6.125446 -0.6483215 7.963834 -13.933334 -10.711865 -5.524121 -6.8313184 -0.764268 7.9038525 -6.6250563 2.3276994 -3.1895251 -0.18562311 9.091539 4.636784 -4.0160055 -1.2997324 4.873193 -1.8106372 4.135472 2.470809 0.03933184 1.2994424 -9.351944 -8.203376 2.977282 -2.6405678 -3.915673 7.6329117 3.7561345 -7.3932996 0.10683015 5.4123797 6.791662 8.900634 -2.0191402 -8.503365 1.8893919 6.722848 -7.3197 0.47986326 -9.675136 -3.1416044 -2.5198607 -5.389342 7.8925614 -10.1671 -2.3815577 -5.77135 0.5955062 1.5257757 6.644951 0.90671414 -1.6759095 3.2720432 9.213176 17.173744 -8.4444 1.1573497 2.6569846 -3.956758 -0.75182664 -11.445922 -7.3262887 -4.9471245 7.254726 3.604167 -4.6804466 3.0397763 -3.918538 4.919862 -3.0118427 3.2955306 1.8210635 10.157569 -3.8757167 5.089458 -7.5258923 2.413484 1.5697553 -0.1339219 6.2605643	Dafadine B is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines, a member of monochlorobenzenes and a member of monofluorobenzenes.
736190	-1.5606232 3.0806172 -1.9762758 -2.6628032 1.014248 -4.783821 -3.818142 1.8750726 -2.963787 0.031572994 3.4504108 -4.8722906 0.72750443 2.1559534 -0.11735344 -0.5579814 -0.4136792 0.43216825 -7.1915665 3.224507 -4.418762 -2.5739596 -0.6248639 -4.3986263 0.31076592 0.61857116 -0.9308499 2.8926792 -1.744116 -3.2020838 -0.9174976 -1.8116161 3.2580688 2.3845406 0.018530592 3.4327557 0.9513931 1.433543 1.0119121 2.0780075 -2.4581764 0.09843558 1.0580437 -2.5614457 -3.471582 -1.4498086 2.907871 -1.8126523 -2.1200502 2.4444118 3.1105633 1.6443839 1.284938 2.0801847 0.53311944 0.44125897 -1.4965224 -2.043417 -2.2577415 -0.47378182 -1.6932324 -0.7087317 1.4695957 3.061061 -2.2237413 2.7620091 0.91108054 1.0967009 -1.0559705 2.151681 0.98225147 3.2209055 -0.9951942 0.025309432 -1.7802355 -0.41381967 -0.75805026 2.1171184 2.5616632 4.6332126 -0.5582395 -2.3878872 0.6086932 0.14553328 0.29926306 -1.4387889 0.48066276 1.4297014 3.8672698 -0.43588656 -0.60170925 -3.0676394 -0.55296636 1.6903925 0.096702725 1.3543153 -0.7954383 0.06964803 -5.155694 0.22617087 0.94194174 -0.16855371 -3.2849944 -2.627214 1.2853651 -0.19644935 0.10881422 -0.86352307 0.15627685 1.0502797 -1.297144 -3.9481306 -3.2158425 -1.6836455 1.9049476 -1.7228775 3.7248244 1.955811 0.6227427 2.7654958 -0.103120774 -1.5277863 -4.022062 -0.7984777 2.9000247 -2.2872415 2.8209705 4.4293313 0.30793464 -0.7659203 4.5377836 0.49874017 -4.25282 2.4695354 4.2159753 1.3853142 -1.69084 -1.4963543 3.850709 0.28696463 -0.12102947 0.36864856 0.99221 2.0390317 6.393963 -6.0222554 -2.0606656 2.5956578 -3.7521393 1.1595889 4.5049543 -2.7252905 -5.100632 0.68705183 -0.26677966 1.0485481 4.159053 1.0563763 0.20533842 -2.544728 -1.4403613 -0.50201297 -2.163676 -2.6330159 2.1661978 -3.5644999 8.31681 2.383222 -1.5866506 -1.1135435 -1.1433449 0.48899108 3.649074 -1.1140506 1.3464708 -2.6514974 5.903307 -0.40572464 -4.955191 -3.1823704 4.8995085 -0.93912923 -4.348772 -0.85715127 4.299432 2.2602348 -4.085016 0.58117014 0.19437999 0.40982547 6.1988807 1.0805147 0.7239364 -3.1550336 -2.8167765 0.10817796 1.1616746 0.16099998 -0.006612941 -2.290491 -1.3342736 -5.1005588 1.0406871 0.65647143 1.1094408 0.30261317 0.8500781 -0.77854574 3.9989624 1.4991705 -0.8380298 3.741675 1.4440598 0.93485135 3.216746 1.1885113 -3.622094 0.7051499 1.0182573 -1.1940563 0.8106348 -3.749018 -4.1900444 0.3374928 -5.2540765 0.92873704 1.0606754 -2.2426047 -1.1470214 0.07999869 1.3369813 5.748462 -0.13952185 -1.7860651 -0.6971046 0.7690716 0.62149036 0.2620708 -0.18073349 0.54057264 0.28765455 -2.3232026 -0.4966696 1.423747 -0.9789711 -2.894484 1.4604293 -0.37392014 -3.5666118 0.9785755 1.9693991 3.4512079 0.5202648 0.0457028 -3.4060462 -0.20340386 3.486038 -2.5064976 0.8043276 -2.3383336 -0.67793244 -1.7899057 -1.9018989 1.7420915 -2.4050357 -0.91177297 1.1768064 0.6861533 1.6426406 0.9920004 -0.15931381 -0.8996257 0.8556714 4.2577147 6.398154 -2.9219506 0.9921682 3.0104306 -1.5809611 -0.59329677 -4.989247 -4.4385366 -1.8084718 3.7727818 2.6895328 -1.0495901 2.6479669 -0.088154614 2.8107321 -0.98973864 3.4923716 0.32816124 2.9368546 -2.9502423 0.7782259 -1.929989 1.1649821 1.404669 1.1071123 2.1970928	4-chloro-L-phenylalanine is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which the meta-hydrogen of the phenyl group has been replaced by a chlorine. It is a chloroamino acid, a non-proteinogenic L-alpha-amino acid, a member of monochlorobenzenes and a L-phenylalanine derivative.
5478845	-0.30273196 2.7741342 -0.44042552 -6.184549 -2.3909395 -6.6577573 0.34132484 1.573728 -2.4094627 -0.6317285 3.5929885 -5.34107 0.90007305 -1.8486958 -1.6447928 -2.8200586 -1.6947268 -1.8708813 -5.5488753 3.664213 -5.803782 -3.7878835 -1.4386905 -4.203 -3.1346378 0.010468572 3.2385838 2.8296824 -2.2625728 -4.9223256 1.4029632 -2.700429 -0.3090523 6.0429764 3.4382136 4.0407515 -0.07445696 2.2172968 -0.48132408 6.159596 -1.4495316 0.6671561 -2.050386 -1.5439421 -6.653165 -1.1086609 1.0772606 1.2354846 -1.3664595 4.3064675 4.6361823 1.9720011 -0.62969524 2.68752 3.769556 0.0947736 3.7365463 1.449296 -0.57035273 -2.2526915 -0.62285066 -3.5147917 5.6371207 4.4420633 -5.7139525 3.6705632 4.9010634 3.490139 -0.27401525 0.6832782 0.07518798 5.207011 -6.5380564 -1.353235 -3.7110806 -0.62246853 -4.3336277 -0.8626838 0.78820956 6.5319147 -5.8573155 -2.445552 -2.693277 4.6673965 3.5569472 -4.2912235 -1.4303191 3.3491797 4.3420773 0.5593767 -2.2853935 -0.53272426 -2.0015707 4.803993 -0.5938771 2.8927908 1.0584068 0.52861935 -3.6702375 1.5103843 2.111883 0.31458002 -1.9790915 -2.2061682 -0.20216149 -3.6612678 -3.4902537 -0.4495539 -2.3267648 2.99483 -3.5922053 -4.965781 -4.7555037 1.4016539 0.62352645 -1.1669779 2.2117066 4.4858723 0.81205744 3.909784 1.4763973 -0.8214292 -2.3022141 -0.18548638 2.188079 -4.6477036 7.8536506 6.5024614 -0.81373626 0.9541213 7.3260345 0.97142744 -5.694266 4.9632173 3.7883918 -1.5175273 -2.5770652 -0.06084612 8.573568 -0.30421233 -0.9155507 -2.572566 0.07405299 2.8523126 5.9610977 -7.820161 -1.815738 3.2505343 -3.747829 -1.0024332 0.6170376 -1.5106442 -3.7919326 3.111642 0.30687016 -0.9941358 3.4149468 2.0524666 3.579959 -3.1392775 -5.1934366 -0.34774372 -1.7768651 -4.448411 0.21224864 -4.776669 7.9609694 2.8292391 -3.3683631 -0.76410323 -2.4467893 4.408805 1.4882635 1.9266987 -1.2753434 -3.3327487 7.7885365 7.109706 -7.406759 -8.762785 4.2197523 -1.4976358 -3.029545 3.1493928 3.9247828 2.1934 -2.3697598 1.663591 2.5164185 4.3544455 5.138163 4.168762 2.391204 -4.3298945 -0.6445358 -1.0249922 3.1399016 1.7968296 1.1259379 -1.0760187 -3.2571986 -1.8153085 1.6118623 4.3333983 -1.6139076 -0.8230905 4.6249294 2.3801436 3.5063074 2.5005672 1.6903554 -1.4981219 -0.7722055 0.18766727 1.1088856 3.277234 -4.3030033 0.64033836 2.8990934 1.264381 0.039373428 1.7955836 -3.5876434 2.1583717 -5.9076467 0.85599726 -2.6114588 2.9322796 -4.9545493 4.0701175 1.417314 3.233005 -6.400476 -2.529318 3.08156 1.6123171 2.7485409 -0.38106388 -1.0604866 0.4080999 1.7135947 2.4314446 0.48395088 -0.5132433 1.5911028 -2.488522 -1.588862 -0.8698466 -3.5847094 0.49300689 5.274227 2.3855112 -0.46482757 2.5020714 -2.5806916 0.547089 4.1332617 -0.6984901 2.9818292 1.4357395 0.70279664 -3.146173 -1.6676283 0.5589056 1.2705463 1.4301146 2.786433 3.3363302 3.807585 -2.8512466 -0.51947784 -1.2889448 1.5292659 2.8379405 4.8007584 -2.2468321 0.37638998 1.3901213 -2.3023522 -0.8788652 -4.116303 1.2012606 -0.044880733 3.7177303 4.8168864 -0.0328225 0.09426282 1.2933933 1.9405594 -1.7728764 7.561493 -2.1468182 4.3265047 -4.743487 -3.2716758 -6.0268855 -1.6047958 0.35997373 2.738431 1.8186466	Ala-Ala-Ala is a tripeptide composed of three L-alanine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine.
18665256	6.3240895 4.4815965 -2.6395311 -0.6484785 -2.6068292 -7.606136 -5.2243147 -1.0819676 3.4734213 7.7536507 8.122813 -5.4971437 -3.2132711 10.859581 3.1169758 -0.5214923 10.576414 -2.0487523 -9.546125 7.813268 -8.073251 -7.8230457 -8.336453 -0.9310412 -8.382704 0.6849344 -0.057953287 15.166306 -2.3058279 -3.8313277 0.7507782 3.1691756 -1.1993442 7.21054 10.303666 -0.061617244 -1.8436991 4.899262 -4.662816 -1.5858678 -5.750861 3.1902158 12.518822 1.2475003 -1.3811141 -2.8816776 5.0711136 -3.6331706 -3.510942 6.540079 4.921458 -3.1531923 6.288504 -0.21365754 0.7293381 9.071389 -1.9745892 7.152528 -2.7688217 -0.25188008 6.431105 -5.8078427 -3.6754282 9.129595 -5.699326 -2.186198 2.158535 4.316546 4.006462 -2.937945 -4.6409464 0.9909213 -2.0003045 -1.2078009 4.9792814 -6.9711223 -4.0514684 11.706898 6.120471 6.243843 -2.154103 -3.2403538 -1.2403448 8.26298 1.94053 -7.392534 1.5855601 -3.551809 12.260245 -5.7428627 5.538882 -2.5058641 -6.0543146 3.3382065 -2.808941 4.2973647 0.45983657 -0.908546 -3.7884398 -0.63662 -2.03384 -8.868774 -9.627616 2.2139559 7.4443502 4.55748 -8.526933 -9.771444 -5.580568 7.9034758 -11.550143 3.274971 7.59428 -0.7954243 7.604995 -5.65774 0.11579548 -0.10222093 4.509617 9.754668 3.8121533 3.855343 -5.021281 -6.092905 9.069414 -10.077529 11.007214 2.2837021 -4.3958626 8.656019 3.017121 0.73434055 -8.15545 3.7499764 7.7737417 2.6270216 9.017717 3.2254272 6.705922 8.107835 -6.7883263 0.20236269 1.0721763 4.166449 1.7943268 -1.8868868 -7.29005 7.1698866 -3.4418745 -0.34071904 -2.0026965 -2.5898511 -2.0209932 -0.09126641 4.5804143 -1.1519456 5.63965 2.5106425 6.2369995 -3.3079886 -7.240214 1.9179552 -8.945644 -1.3736738 -11.382107 -3.244361 9.867926 1.0777524 -5.501244 -3.4519866 1.2172732 3.823325 2.5229013 0.90143853 -3.5536315 -1.2934422 0.21059021 9.115199 -1.547192 3.741427 -3.0863047 8.828456 -7.448163 0.21446273 5.755442 1.1387233 -0.19142964 -0.9398709 3.1049418 2.6497726 7.8242283 7.260418 6.5223613 -4.6627307 2.035776 1.0349377 7.566067 0.12891948 1.323587 3.087918 2.842524 -1.6475737 7.715825 8.11406 6.254288 7.9839296 2.4415 0.9197444 1.4602195 7.8375525 -1.6909984 -2.2892504 -5.945131 -5.231075 2.86464 3.2930973 1.7021359 -6.7531705 -3.372402 0.98262596 3.9428332 -6.024388 -5.042184 1.1264681 2.741868 -8.69768 -3.0377817 1.916325 0.8578358 6.3008122 -1.3140514 0.25147498 5.608865 1.1484584 0.82979345 3.6958518 4.8023 1.9371452 -2.6941304 -7.709734 -5.508342 -3.7738059 -4.598896 2.5449376 -6.3433747 -0.600222 2.0663233 4.1028914 -2.6570203 -5.582687 1.4852071 1.9300716 -0.9324672 2.4593945 -1.7431316 7.435193 5.5941443 -5.8186593 1.575791 1.4406993 -5.995233 1.7762898 -3.2826092 0.10825479 -6.635942 -7.143046 0.66734684 -1.647161 5.187082 1.461232 -1.6201063 -2.4557824 -4.2498527 8.75436 9.357452 -1.4992137 -1.7277703 -4.226816 -1.4039319 -8.279295 -10.136746 -5.5133896 0.20931491 3.106506 2.267427 -9.782681 -9.704772 -2.6212428 12.122676 4.778464 3.893937 -4.216992 13.170073 -0.038936242 -3.2720904 -10.234726 0.98281395 -4.183579 2.869096 5.4705358	5alpha-dihydrotestosterone sulfate is a 3-oxo-5alpha-steroid that is 5alpha-dihydrotestosterone in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It has a role as a human blood serum metabolite. It is a steroid sulfate and a 3-oxo-5alpha-steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone sulfate(1-).
122391224	-10.739524 28.141056 10.209546 -3.5184102 1.3180721 -75.18595 7.3763924 -3.3034282 46.152035 16.003521 -1.8828735 -15.30795 -40.106327 31.183327 21.24618 -8.325133 23.617918 -32.569523 -97.194084 42.115356 -23.491882 -60.941658 -41.14736 -16.331596 -37.756863 8.05094 5.287172 27.967083 7.509611 -25.141422 10.740134 -7.635075 7.431788 33.745583 69.89889 -2.8858273 -19.466558 42.400105 5.274037 -1.0367571 -40.99514 18.749031 -9.718977 -1.0488324 -11.384076 -6.078653 -6.214893 24.505493 0.52339715 82.41037 28.175737 -13.899324 39.05079 2.579153 62.27551 2.8922718 -16.396616 36.61619 -16.668533 -5.354462 13.981088 -26.36162 2.8955538 25.583181 -25.010315 1.6839321 18.705666 16.392292 1.261216 -28.436426 0.29641268 16.882143 -46.803646 20.57475 -0.5937792 -25.979897 -72.16614 45.581276 -0.47882658 15.974766 -45.233997 -24.314884 -18.951435 15.137414 22.9182 -11.700777 31.001705 6.748832 33.050007 -15.445404 -9.94636 0.3104043 -3.1376922 12.963619 -11.358671 -18.738874 32.403423 9.585341 8.596956 -16.33813 39.55362 -8.508234 -49.723946 -1.3925892 36.079983 18.663181 -4.895058 -4.46796 2.6411698 22.455511 -30.133984 24.471254 10.982807 -5.9858475 57.00641 -36.32684 -12.757626 22.119925 40.383915 28.883299 34.520058 14.609135 -38.78215 -14.807671 24.409027 -82.67024 68.668945 30.196838 -49.551197 32.384724 1.5466706 10.647719 -51.359673 67.94288 82.703255 20.087606 17.810993 -12.51572 58.197414 56.715935 -32.456825 -3.017493 7.6447105 14.364904 81.17927 -30.066898 -29.663158 63.598263 -51.838085 7.2477055 31.933044 18.40797 -35.51408 16.579075 -2.8026526 21.110685 71.029396 37.462276 76.00442 -20.63193 -72.85933 7.277517 -31.632397 -1.3258195 21.389898 -9.255751 107.550766 34.869938 -46.958885 -0.97827846 35.838043 49.179066 26.364647 -3.1300356 -13.401327 -0.45145375 45.866646 49.133106 -14.681644 -11.809509 -41.83908 8.724177 -40.355595 -0.92860496 2.7724116 -15.540066 5.5614924 -26.197994 13.175203 -3.0793264 24.609213 23.928427 12.163029 25.737967 8.514271 21.17642 7.695186 3.0573113 9.374326 10.538481 1.3173773 -5.9617796 21.946936 56.580395 20.026037 -2.0261338 -10.542724 5.71774 -2.596875 30.833351 5.8393683 -14.856103 -29.747173 -19.918089 -20.73339 34.256664 -4.1270165 0.58203197 14.629863 -19.178114 -8.89182 -3.1584826 -1.4088475 34.441113 -18.614305 -36.30941 -39.001877 12.754711 19.115067 18.891163 1.5667295 12.665363 10.742753 2.249631 -9.236896 8.240735 43.15179 -4.4932137 -54.847183 -25.940266 -11.999794 -1.4077342 -2.358428 -8.479994 32.549488 8.400611 9.499099 -27.24625 -8.776187 -14.203424 14.400668 12.136171 -24.72533 25.655075 22.973944 32.861263 0.18732403 -56.62551 -21.182985 18.719072 -29.789923 -20.035027 6.1604834 -8.650762 9.093056 -12.652353 23.668121 21.13275 38.747112 -7.567819 2.9393075 -4.116393 6.641992 4.1700344 56.998405 47.302113 -9.264028 -26.584667 26.704117 25.142302 -2.8116884 -14.179595 8.3631 5.505059 35.660603 -33.409527 -22.084433 -19.14573 47.134876 12.233795 17.88732 -22.970354 66.58743 -9.729091 15.155827 -58.759106 -11.704596 -17.50757 27.6776 13.944123	Alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-Glcp6,NAc2-(1->2)-alpha-L-Rhap3Ac-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc,OCH2CH2NH2 is the 2-aminoethyl glycoside of an amino decasaccharide made of two alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc repeating units of the Shigella flexneri serotype 2a specific polysaccharide linked (1->2) and with the rhamnose residue four residues from the reducing end the N-acetylglucosamine residue five residues from the reducing end acetylated on O-3 and O-6 respectively.
70788957	-4.047177 6.0584455 1.6507 0.89061666 1.3600011 -24.128763 1.5663154 0.61640054 11.880388 5.5004277 3.5170877 -6.773806 -9.504674 7.112733 8.222248 -5.3777432 3.120046 -8.559971 -25.743122 13.148788 -9.505856 -15.235514 -10.053685 -6.2754846 -7.9320188 -0.18402994 1.7726992 7.821624 -3.1052039 -4.9770346 -0.1012711 -1.5877309 2.0055132 11.613289 14.174237 3.0092523 -6.3816013 11.9051695 0.9992564 -1.8642344 -9.580146 5.2881374 0.79441416 3.740873 -5.7405543 -0.65352565 2.3607626 3.7919595 -2.9995983 22.148539 7.0422826 -0.18921459 12.882802 4.9546094 12.392676 3.1104326 -7.510986 10.454024 -4.7888427 -4.4542336 6.772894 -7.02819 0.46596655 5.3205276 -10.194045 1.2133297 5.5236 3.6823676 1.5848039 -5.418906 3.0731652 1.8984718 -8.102169 3.521082 -1.147512 -8.315117 -19.06441 13.998457 3.0944924 6.5712686 -6.332673 -8.46344 -5.4444447 4.454275 4.3313136 -3.4697611 3.6351116 4.2703104 9.657706 -2.459643 -1.1239905 -0.64487076 -3.4054818 5.6941047 -1.4146004 -3.8871057 13.700612 -0.9859339 -0.7921206 -1.3496432 3.9532568 0.67625844 -15.554027 1.2401776 8.37036 3.1686542 -3.6057832 -1.730623 2.952775 4.9840245 -13.807906 5.5903378 4.24643 -3.1103046 12.988902 -7.1498814 -2.657263 7.0371017 7.507458 12.494951 10.980648 3.207752 -12.62521 -8.433886 9.365523 -17.383259 18.584618 5.861424 -10.766049 8.853531 1.5743072 2.5150776 -10.753072 17.838015 18.35639 3.4510949 8.843602 -4.8575916 14.775356 13.174672 -9.520562 -0.7022652 2.5809708 2.6866179 24.744955 -6.7865543 -9.362302 16.575302 -10.396002 0.6092619 10.340367 -0.0067864507 -4.519686 0.44168955 0.66759086 6.553912 17.488571 7.654261 19.154577 -2.8222952 -16.850174 1.0414265 -11.603073 2.5812201 4.973383 -3.5038164 26.710447 6.3614783 -13.399092 -1.539691 11.654518 12.172322 9.780155 -1.7016354 -3.6706445 2.1791112 16.427872 15.624155 -2.9135258 -2.5795658 -9.950425 7.8199944 -10.370836 1.0896742 2.7535164 0.30214882 2.742062 -6.45196 4.795614 -0.31266928 8.50799 7.6277323 5.835171 8.298529 1.0294709 3.4513612 5.712259 1.8134779 0.55287397 1.0832124 -2.8861024 -7.1072736 9.090029 14.590879 6.3951983 2.0678504 -1.8253758 1.3788824 0.84251237 10.578506 -0.8933522 -2.901358 -8.232573 -2.819745 -2.8291826 8.263755 -1.7789439 -2.775503 2.3675733 -6.1711454 -5.1368093 -0.30380282 -4.831959 9.984145 -3.5110517 -11.455332 -8.698313 6.824919 5.595257 6.400129 0.38638675 6.9977956 2.6527362 2.7984333 -2.301995 1.2034103 12.431874 -0.45625693 -16.962265 -6.747287 -2.5638683 -1.7597886 -0.5643626 -1.2643335 5.4905252 2.5460472 5.861931 -9.367199 -4.4810987 -3.0621395 2.3880963 5.440131 -4.2891593 5.174975 2.150152 7.0254083 0.4329272 -14.585271 -5.3705115 2.9898438 -4.805644 -6.8770075 4.1985703 -0.62951255 1.200918 -7.3140144 5.878671 7.0858355 7.969107 0.6630482 1.2498732 -1.5984768 0.8321741 5.508314 17.452383 11.785001 -1.3461717 -8.088139 9.955308 3.780506 -3.0742502 -3.2738082 1.1819891 4.6143007 14.043937 -11.95275 -1.3666346 -4.1043725 14.952401 4.305265 9.923254 -9.605695 19.255285 -3.222564 3.0450535 -14.669778 -3.9249253 -3.7637208 11.307491 4.7619224	3,6-di-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
6437330	7.6702123 7.678155 -2.5608382 -5.5255656 -7.7871246 -8.865032 -9.366432 -2.3751276 -0.46808538 9.7780285 8.920789 -7.8439474 0.53075135 13.101423 2.9159777 0.5514202 9.175528 -3.708623 -11.677546 8.108761 -9.580895 -9.473695 -9.53976 -3.277782 -12.802633 1.7906803 1.9814827 20.558184 -1.9260952 -7.296156 2.7376075 0.24699983 -4.7779827 7.752202 16.100431 1.2571069 -1.9047574 4.440577 -6.889229 1.2185844 -4.1029577 2.7005613 11.6317005 -1.2737654 -2.5704758 -5.3742404 4.200499 -2.2662017 -1.7744946 7.833592 9.044972 -4.4791617 6.410162 -0.8565818 2.9768476 5.695859 2.4670208 6.617903 -2.2787583 -1.9871173 5.0923133 -10.396287 -2.5596783 14.800737 -4.9199204 -0.895545 4.749546 4.5951834 3.7450774 -5.5062156 -5.0532217 6.2738037 -8.336818 -2.6306524 3.5631793 -5.2432146 -6.4472127 11.822732 4.3286366 7.1808376 -5.185985 0.43846673 -0.13107376 11.622298 4.05018 -9.932872 3.533239 -5.8487453 17.245626 -7.031942 3.2018657 -3.272802 -2.7363553 2.901527 -3.033593 8.12935 -1.857331 3.0556562 -5.241232 -1.9452529 1.8887407 -11.232371 -8.554329 0.27123675 3.7234755 4.456136 -10.637656 -8.86018 -6.937867 9.57372 -10.480212 -1.081374 0.0496682 -1.1270063 6.1635313 -5.109394 -1.7413255 3.4255557 6.712385 10.191953 5.6060038 3.3711119 -1.2663026 -1.173653 9.399949 -15.977706 13.881861 8.191836 -5.7321515 8.5655365 8.564967 0.29569438 -11.827053 2.7582624 8.565567 1.3919792 4.869546 5.012777 11.289202 7.1434226 -7.1401577 1.0630019 -0.5549171 5.97066 1.9747603 -11.539808 -5.6618314 5.6011977 -5.7133656 0.08542761 -6.2234826 -4.607453 -9.690845 4.424864 6.0826845 -4.5011597 3.3966618 7.093248 8.70452 -5.070979 -8.631413 3.896192 -5.7268486 -7.5776615 -11.586305 -1.7924931 8.867564 4.1301947 -6.2088623 -1.3311508 -1.5133203 9.313166 -0.47334614 4.547254 -4.765159 -3.8510048 2.2080564 11.921341 -5.0371146 -2.470945 -1.3092867 8.184943 -9.268261 -0.20904568 7.5035477 0.664543 -4.290409 0.65743035 3.7237997 6.2076125 8.378751 10.298379 6.151247 -8.274146 5.6312184 0.2848301 9.447984 1.0465206 3.6638513 4.6574163 5.4910617 0.73737603 7.4958725 8.578281 5.116173 6.796599 4.1717005 -1.5365117 3.6864843 5.3758893 0.36844411 -4.1439147 -5.528683 -6.960485 1.3182454 5.3651285 2.183452 -5.4283924 -1.0646241 1.3080413 4.6416044 -5.290967 -5.367149 1.0776906 -2.080095 -5.306365 -5.828362 2.9091396 -1.4095093 9.746596 0.9869215 1.0090348 5.8732443 -4.2006745 6.6327686 2.8635898 5.0072923 -0.13012983 -2.3752537 -10.344037 -7.9596553 0.37179312 -0.5010112 0.74930906 -4.74356 1.2051165 -2.5649698 4.4090557 -4.6754813 -5.7863894 3.416863 2.4207325 -1.851777 2.8460019 0.5844824 5.717019 6.688476 -2.1225646 0.9381149 3.380239 -5.159453 3.0313175 -6.755884 -1.2593153 -5.2745953 -1.5485369 2.876751 -2.1210136 6.5221543 -1.6850853 -1.6885878 -4.7654595 -5.765152 7.7753906 8.424675 -2.756785 -0.19630742 -0.44576812 0.27067456 -8.270316 -12.601735 -0.5905604 -0.025546633 5.4745307 3.1664345 -6.0265455 -12.041464 -2.3363433 10.849376 5.334151 5.2678947 0.7900165 13.965077 -4.0378046 -5.293346 -13.9042845 -1.1545539 -2.9252765 -0.2534302 4.445904	Stigmasterol 3-O-acetate is a steroid ester obtained by the formal condensation of the hydroxy group of phytosterol with acetic acid. It has been obtained from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite and a plant metabolite. It is a steroid ester and an acetate ester. It derives from a stigmasterol. It derives from a hydride of a stigmastane.
91848726	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076037 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.0562177 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.106868 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.627506 11.929899 0.50187653 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477345 -2.034885 2.149269 -8.80338 -8.832501 -6.0497723 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675826 2.2456665 -0.8849634 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127227 12.198043 5.784292 0.05041632 3.8765008 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763754 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465324 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275759 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.68873054 -0.170643 10.499933 2.9981654 -2.3677132 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.3952417 -8.576842 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Beta-D-Glc-(1->2)-[beta-D-Manp(1->3)]-D-Galp is a trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by beta-D-glucopyranosyl and beta-D-mannopyranosyl groups, respectively. It derives from a beta-D-Glcp-(1->2)-Galp.
70698009	-2.8443608 11.076529 -0.96146065 -7.970949 -11.218931 -30.371532 -8.387386 2.5555136 14.451555 7.291306 14.78513 -9.67255 -3.3871996 16.158371 11.859539 -7.616853 12.647621 -10.135588 -38.85411 12.277111 -3.2295766 -24.15898 -10.718392 -12.5444975 -11.92021 -9.52823 3.030181 27.247433 -1.8286126 -13.46199 3.8258123 -7.2825546 2.1608257 11.935566 18.330729 4.8702116 -4.45814 19.236046 10.133636 -1.6833735 -4.9389725 21.721607 -2.7092128 -17.607698 -0.104892895 -10.835711 5.6908836 1.4208684 6.915205 26.38786 21.801954 -8.349586 12.343179 12.262253 18.889095 0.11966054 -9.432652 -1.9384438 -10.322424 -4.246018 -0.1758211 -6.8145876 -3.4936347 15.65008 -15.777422 9.00329 13.753129 -3.2032182 8.077147 2.8711834 5.2770467 8.021603 -20.934288 8.590841 -6.081884 -8.531493 -37.291996 22.92635 12.570419 17.629276 -18.065851 -11.822197 -4.3159466 9.833968 10.339958 -9.634626 1.8274555 -1.8194805 25.042822 -9.796287 -10.034242 -5.2379436 -0.88813066 9.707841 -4.36207 -5.6448727 20.540407 -1.0856942 -0.14928244 -10.251559 10.717528 -15.921352 -20.944052 -6.063736 3.3181362 7.479733 -5.2196774 -22.102686 3.668296 12.565907 -9.119058 0.41001666 -11.292903 -1.2638531 22.454643 -9.560476 0.32259902 13.187069 14.170258 17.672482 8.352927 2.904144 -2.9697795 -9.261135 13.645729 -36.400726 31.185314 19.63748 -12.208204 16.734583 10.682911 4.497526 -31.405262 25.29789 33.32689 13.730543 -0.42251202 -2.7057722 27.965998 29.042793 -12.802907 -8.762463 -11.897385 12.09458 33.86155 -32.52888 -4.6381083 15.461057 -17.872189 -0.16791002 9.701755 1.9141014 -31.66678 6.477995 2.1758807 6.8257346 22.659536 12.857073 28.35878 -16.86305 -33.13046 5.511056 -8.95441 -14.194335 11.500034 -8.489614 37.658794 25.547634 -29.417454 1.6040297 14.810432 25.723372 12.197574 9.496395 -4.29551 -5.7909746 21.328085 26.976448 -12.152908 -8.270503 -0.18000217 0.74800515 -27.021856 -0.9952663 1.0060726 -4.5793033 -18.591286 7.004043 2.2456732 1.4939271 15.429174 10.152494 11.174609 5.04262 2.832595 -2.6166167 16.917665 1.5572239 -0.12743093 5.1434526 -7.3780556 -11.033464 6.804361 22.805782 1.7082224 0.16831091 2.9469228 4.9304285 8.513873 14.619639 -3.5256615 -4.374526 -5.5339384 -10.963916 4.325862 15.157698 -4.274283 1.2225416 8.048531 1.8229904 0.094142534 1.1618298 -17.55612 7.59287 -14.090232 -3.4164772 2.1938932 7.9619617 5.95291 5.3439717 10.124698 19.564016 -0.044682115 -9.681265 -2.8324943 8.710971 10.10743 -3.586845 -19.898684 -9.1739645 0.9486616 4.9434876 -2.7040558 -2.8990483 4.740341 -6.4225254 8.446809 -1.4706182 -10.842688 -3.8770669 4.9679766 9.818682 -2.1740596 1.8394281 -5.254818 5.557433 -0.36491436 -15.160581 2.7118998 -3.0408738 -4.1195507 -13.999056 -3.1934628 -2.4455009 -12.403132 3.196439 -6.5972223 8.010063 10.862358 -1.3769883 4.023663 -10.827264 5.384043 24.429825 22.781004 -1.4611014 -2.8836858 -4.085995 7.8195944 2.5553043 -24.086843 -7.6542716 -7.667825 10.084159 11.452687 -13.777834 7.2512746 -7.4847565 19.309286 4.350923 17.400583 -1.6427915 28.217485 -8.973492 5.680913 -29.415901 -3.4857755 -6.180596 7.743843 12.012613	Petiolaroside decaacetate is a quercetin O-glucoside that is the decaacetate ester derivative of petiolaroside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester and a quercetin O-glucoside. It derives from an alpha-L-rhamnopyranose and a petiolaroside.
21158465	3.9422088 8.461908 1.6971161 -4.645371 -1.9761741 -7.0426445 -5.210788 3.0462704 -6.432338 6.9214005 8.316641 -5.623273 2.189301 2.5175128 1.4366735 -4.231704 3.9248564 3.9481516 -12.486928 3.5395448 -3.9931333 -5.109682 -2.9778316 -9.3795185 -6.2515054 7.190084 3.5006096 11.515916 -3.7586076 -6.7225685 -0.5454352 -5.9425693 -2.444102 6.27868 13.146597 5.1565933 -1.0105227 8.68431 -2.0498686 4.4929147 -0.2485553 -6.1718254 0.27605638 -0.170827 -8.4755 1.6727113 -0.8930273 2.1344004 -1.973994 5.0819263 7.8485594 3.3613896 7.478873 5.32443 3.8378448 -4.7070136 -0.5736907 0.43887144 0.062280566 -4.1505485 0.7603706 -8.772628 -0.7993433 10.302607 2.4936614 -0.35875833 2.784111 -0.27263853 4.483437 -8.4276 3.5483356 0.49870718 -6.0513744 1.5829667 -1.5078596 2.1485019 -5.069567 7.5042944 1.9875709 1.215102 -5.263411 -0.9987112 2.5633743 7.691605 1.9373515 -2.006869 0.1636466 0.39071596 8.728865 -6.655817 2.272195 3.6748774 6.317565 -2.0804305 -2.3407474 0.56637454 -0.106430456 0.56656456 1.7557694 1.7581861 5.1093874 0.15181729 -6.237301 -2.1848197 -4.437076 5.389763 -0.95571333 0.9529115 3.663882 6.609857 -5.740682 0.9882348 -9.62634 -4.0397096 1.2090518 0.032828376 -5.665597 4.9380946 6.708729 8.790865 11.769252 1.4234368 -0.23248342 0.86349916 7.2480745 -16.930605 9.269763 11.511053 -5.4049845 8.051048 9.56034 -5.150922 -4.8509517 3.2790885 8.773457 -3.784262 3.6160772 0.827067 11.63901 3.2842772 -1.9336545 0.51735586 2.5462222 6.9453955 9.425527 -12.410084 -2.9170537 9.102723 -7.8569193 -0.71902525 -0.4705348 -1.415645 -10.488578 2.358308 -1.9141128 1.0461234 2.5510104 8.717093 12.865406 -3.3759687 -11.740447 5.5974207 -1.279369 -6.270349 7.1706295 -0.46477637 5.6085052 8.695448 -4.4110503 5.126146 0.040886134 8.669062 -0.20262286 1.453201 -2.087214 1.1720173 10.897654 4.493257 -4.8807435 -6.097377 0.31890318 2.7128103 -7.160104 0.48699313 6.1800623 2.2961066 -3.2808213 -2.8733046 5.111738 6.5923114 2.8851023 10.518085 -0.24306214 -1.4889381 1.5550773 5.541027 5.004039 3.507937 4.945084 1.7895511 -0.8140925 0.7931295 2.522159 2.1776469 3.929856 -4.6391907 0.3582654 -4.545463 2.615462 -1.5082791 -1.5512644 0.91507936 4.903596 -9.103338 2.571133 -1.8649888 -0.69782114 -5.4386377 5.219704 -3.8977346 -2.2436538 5.5110917 -3.8991024 5.307103 -14.034207 1.9342667 -7.73742 -0.16381885 -4.5883675 5.8764443 2.9535756 0.8873298 -0.20933771 -3.4838047 3.0894642 -1.81655 9.669989 -3.2986875 -7.350012 -6.3213034 -1.9564606 -2.3864474 1.1571132 -4.2667465 3.440305 3.8165329 -2.1920958 -1.6037637 -4.7917027 7.6356583 8.582796 1.5160435 -1.5031075 4.2303033 3.832002 -3.1641452 9.082918 -4.447618 -8.560346 -4.2262363 3.3816311 -4.8586593 -2.714199 -4.186136 2.5773277 2.5772839 6.5190024 -3.2448902 8.28021 -2.7288017 -4.4621353 -1.5118803 0.9640869 1.2609372 1.7591183 11.298227 0.08388701 -0.39180094 5.816671 -3.9938674 -6.400916 4.114614 -2.568528 1.1246564 7.4265437 4.353742 -1.4402854 -3.3740563 8.030625 6.3723807 5.594032 1.347161 6.5030427 -2.0581996 2.5783327 -3.6415858 2.4172776 1.0220897 2.3882089 2.3059196	(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate is conjugate base of (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid.
46890757	3.526437 12.996401 6.149357 -13.323734 2.5423088 -17.933367 -6.6381626 7.9350667 -6.699301 8.558305 12.503341 -16.737345 -1.2233636 -0.32830825 0.2077934 -7.481663 1.0986922 5.5903473 -27.820124 4.759977 -11.849604 -13.18495 -4.0178194 -23.921457 -9.619336 14.717807 3.3450708 16.860445 -9.171871 -13.962644 3.1637328 -10.137011 -1.8910217 14.167126 21.933489 11.795799 -9.457834 26.111874 -3.7116323 12.474602 -7.8338165 -15.924762 -2.8342478 -3.0951364 -17.73062 1.7552347 -4.076796 9.195978 -2.756436 20.598228 15.734303 6.8969445 15.091157 9.4554 14.384589 -11.154539 1.8334383 3.9543161 -0.32705846 -7.1987443 -0.9512421 -22.461922 4.3606315 24.178684 7.117677 0.9045757 2.1517491 -1.0998476 3.904906 -9.37276 1.47538 -0.28699547 -11.868425 10.488729 -4.3393116 -0.022358552 -9.264725 15.5082245 2.5798206 4.3753843 -15.224535 -5.871889 0.4609366 15.363486 6.369954 -3.2566416 9.710435 5.9984546 24.69238 -12.370634 4.0693097 7.930846 10.284749 -1.9887356 1.3401523 -2.0745432 4.502674 2.776569 6.966781 11.313044 12.94216 7.718378 -14.703769 -2.5896227 -9.120138 9.348636 0.43313318 5.980361 6.914132 16.136303 -11.819358 8.618943 -13.666074 -5.65682 8.314566 -5.5245485 -8.629255 11.1424 15.662032 20.119204 24.919134 7.872457 -14.188114 -1.5169321 11.269962 -34.310596 19.41672 24.717358 -6.6036797 15.920623 19.394009 -8.938539 -11.846101 13.450878 21.977211 -4.763438 8.3158245 1.7616402 29.640831 5.119076 -14.170738 1.3265573 4.6738358 10.705475 28.080658 -29.659443 -11.32189 24.415068 -19.884369 2.4330735 8.047967 0.3964414 -17.74448 7.693937 -7.856526 8.16643 15.549246 21.39661 33.59416 -4.8024354 -25.253448 5.5033517 -11.825051 -13.5226965 17.058752 2.0115929 21.775946 17.737179 -10.969791 13.000663 8.58732 20.62385 1.1435028 -0.13614927 -5.747085 0.71666557 29.608349 15.144261 -22.271763 -22.98076 -3.2572274 3.7952492 -12.974331 3.7661586 14.117827 5.8526893 -1.4191431 -3.847463 11.159246 15.257658 6.855077 23.93314 -3.4945579 -0.0048871487 1.4200337 7.784999 3.82314 12.185796 10.134002 3.0880392 -8.068014 -0.09651267 8.520147 9.818067 6.5876546 -13.267108 -1.0739031 -0.70655507 1.483463 2.8443792 -4.5001607 -1.6917228 6.199629 -16.820162 -1.2810855 2.4919896 -10.731031 -4.2374306 16.645807 -10.568464 -7.3002973 11.282702 -8.477383 11.864184 -32.260452 0.7965679 -14.597 0.8931683 -9.929854 15.102772 1.7821279 3.7255187 -7.29419 -6.9416265 2.4597063 -0.7283233 23.492731 0.10021749 -15.234048 -3.7191067 -3.716187 -6.359889 5.500939 -5.567801 10.93148 8.719826 1.9910042 -7.398316 -8.085957 15.6791 13.452669 1.2460406 -3.782232 8.045668 6.9561453 -3.5841045 12.753543 -17.39235 -15.836718 -5.504728 2.2049022 -12.223313 -1.8641524 -7.4227185 9.69551 -1.0404129 7.404164 -7.900902 19.009176 -7.287588 -8.056935 -6.21876 -0.36134902 3.70112 8.725241 27.287363 -6.744372 -8.004213 16.181366 -4.2706404 -8.809715 0.2427769 -4.020948 -1.5630482 21.776405 5.512208 -1.1159751 -4.2034397 17.796041 13.141329 15.23828 1.8153782 19.561577 -3.6159346 7.9588943 -17.20902 6.704087 -0.7434176 9.922853 9.579488	1-O-(alpha-D-glucopyranosyl)-N-icosa-11,14-dienoylphytosphingosine is a glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. It derives from an alpha-D-glucose.
146014779	0.33357558 3.5807405 0.54875207 -7.1031036 -5.2551274 -4.69251 -2.432158 4.0260425 -3.5925863 8.282695 4.0384483 -4.874709 4.2603965 0.89996433 1.588373 -5.155444 6.174257 0.46941823 -9.113453 -1.2874405 -1.181259 -6.1182947 -5.182945 -10.01662 -4.5038257 0.76936376 4.0755205 13.223259 -4.6193376 -5.702112 -2.445915 -2.5527499 1.4154468 3.7108567 7.9053698 4.5080667 -1.442016 6.389686 0.5762629 3.631877 1.6545589 -2.7743511 1.8214738 -3.8169022 -6.6297803 2.3452353 -0.58242667 2.4452307 -2.3598948 4.549879 6.009548 -1.6910785 6.4485846 6.1793294 4.320333 -1.0557045 -2.2783155 -0.17039067 0.5918641 -4.425983 2.3865526 -6.6561666 0.1772556 8.967471 -2.8374126 3.1066775 2.5517826 -2.328492 6.7033525 -0.44279474 4.497688 6.301028 -7.8986435 1.1526487 -3.487092 -1.6622885 -6.4000845 3.2331712 2.28581 -1.2197306 -5.642154 -1.75283 -1.6847535 3.832595 3.284423 -1.0732536 1.0141444 0.67750883 6.8465953 -1.5683706 -0.24755557 3.930498 6.5738153 2.69116 -0.46912128 -0.89832133 3.6952696 -1.1375725 -0.016213566 -0.17467648 4.185105 -0.90354323 -7.4038005 -4.904517 -4.484952 3.0337071 -2.3948703 -0.0139101 4.331849 5.0021467 -1.8798053 1.1135055 -8.283917 -1.819171 -1.6021719 -3.2958684 -2.857111 3.334913 3.901886 9.844843 6.1424513 1.1321592 3.236474 1.2937009 1.2964972 -10.446627 6.922874 7.5782056 -2.3014703 6.2088294 5.0922856 -1.9277474 -8.333173 5.026838 8.350589 -0.36509305 -0.67866814 2.1350365 16.969547 5.3619313 -6.746386 1.131458 0.17367192 7.4324965 7.135741 -18.580502 -3.369676 4.6493073 -10.423359 3.5453272 -3.248654 -0.6135102 -11.743421 4.5931373 3.824984 -0.12608427 6.5355535 10.514962 13.452503 -4.3166924 -12.891849 4.0053716 -0.9669385 -7.949782 1.4800622 -1.8515211 5.182581 7.851482 -5.7721243 3.5389104 1.670959 6.641583 0.57057345 1.8368558 -4.0404463 -2.1139164 11.100734 7.480912 -4.941248 -5.0514154 2.4085982 -1.3365418 -7.1212616 0.026064157 7.333861 1.5884229 -5.4659863 0.650305 0.8476726 3.0161958 3.6112227 10.457173 3.0526505 -2.565429 -0.7270264 2.2452805 7.570106 1.653592 2.827333 2.8944597 -2.9548895 -0.20695844 4.7646503 5.377484 -1.47576 -4.212778 2.8051643 -2.2919722 3.7162595 2.3209734 -2.6468396 4.0327225 1.048588 -8.232765 5.066884 -2.994873 -1.3139585 -2.3016152 9.658629 -1.3085505 -0.03855852 9.594621 -6.698745 5.6812963 -12.11618 5.028049 -3.1971858 4.8579154 -2.082511 2.9839165 1.1869389 1.2950739 -3.2994852 -5.5689597 2.2947872 0.7601943 4.3153863 -3.6728344 -5.1074324 -5.988524 -0.98925877 2.162847 -0.15532681 -3.5506208 -0.4983628 0.6853766 -1.6259788 -0.05390472 -3.325071 6.128468 5.33646 1.2217578 -0.83859485 1.0491257 2.117289 -2.774622 6.5547624 -5.814661 -2.800377 -3.0944593 -1.8691843 -10.230916 -2.2371588 -2.2262347 -0.20288473 4.218362 5.4733686 1.2210197 4.0034084 -4.687543 -6.0886645 0.5076523 3.7373261 4.0848026 2.1252542 6.566594 -2.1912155 -0.07763989 1.4115913 -1.5053091 -9.555259 7.4800367 -3.949459 -2.9340854 4.2279916 -1.7353964 -1.8540817 -1.8243138 8.560838 5.9800563 7.8970413 2.2037077 5.2944202 2.0092125 0.43398446 -6.1189184 3.526775 3.0731823 5.7366138 4.432128	Smaditerpenic acid C is a diterpenoid isolated from the leaves of Smallanthus sonchifolius. It has a role as a plant metabolite. It is a diterpenoid, a dihydroxy monocarboxylic acid, an olefinic compound and a primary allylic alcohol.
7095	-1.6783656 4.4087396 -0.9896291 -2.0815701 1.2847576 -5.145789 -5.8737464 2.0695832 -4.9097395 1.9566214 2.5238543 -1.9516941 0.2332105 4.0030084 3.0386212 -1.9253535 0.8072629 0.411803 -3.9739466 2.8429801 -2.7935607 1.080981 0.39525437 -3.4035316 1.2270734 -1.4121159 -1.7422965 2.996473 -0.8780978 -2.7758174 -2.352949 -0.27967304 1.3322496 0.2590673 -1.2832415 3.1317894 2.4321208 0.34391558 -0.25604373 -0.002505917 -2.460122 2.7060733 2.9521854 -1.692308 -2.4680915 -2.1466522 5.5274835 -2.4741662 -1.083043 1.0586168 5.1926856 0.4073795 1.5976156 0.77467465 -3.4084036 -1.1847278 -1.9683338 -4.2495112 -4.5518675 0.5240925 -0.075588234 0.5146045 -0.4271477 0.832039 0.26044017 3.2968514 -2.8075109 -0.6856427 -1.8332443 2.4094827 -0.51245975 3.0813482 -1.1551621 1.069977 -0.7327547 -0.57644296 -1.811624 4.283725 1.8690219 4.14549 2.8492393 -1.4246296 2.0402668 -0.47132316 -3.1015677 -1.2901926 2.282987 -3.5819836 4.760735 -0.66737837 -0.62664616 -6.901972 0.00427833 0.45932806 1.0192932 0.49100494 -1.8040141 -0.06578574 -5.4670897 -0.037899405 -3.4279077 -1.73541 -1.9982343 -2.0305376 2.6386793 0.93537635 0.15962583 -3.78005 1.6453692 -0.04891309 -1.0649931 -4.1556315 -3.2337186 -2.4375014 4.149252 -3.178339 3.1791375 1.1739947 -0.087138146 3.238583 -0.2526427 -0.5388712 -2.8714228 -0.0011548884 6.242082 -3.8988895 0.8156754 3.3455746 1.0006309 -1.314762 3.810179 0.7966756 -3.965149 0.5275172 2.8284788 2.575161 -3.143967 -5.101358 -1.965269 2.262419 -0.7812752 0.8052919 -0.18358192 2.732655 7.7539663 -3.6337662 -0.13447839 -0.5147135 -3.7192824 1.7254367 8.39437 -5.899144 -8.458116 1.8070368 -1.8203374 0.19156067 0.3081835 -1.1983546 0.5225231 -6.607366 0.11688788 -0.81731683 -2.4238272 -1.5245628 3.7572005 -0.5307761 6.854428 1.7852073 -1.1592429 -2.4937034 -0.7451534 -1.9372799 4.4641404 -0.4892894 3.4318223 -3.5925217 2.7388144 -1.2851541 -5.1386747 -0.96446836 6.434107 0.39325038 -3.7995474 -0.9002357 2.5338345 1.3909568 -5.685637 2.102562 -2.6314895 -0.2584188 4.9343743 -2.9279566 -0.661151 -2.7189732 -4.6597724 -2.2693427 2.8409863 0.7084212 -1.1942427 -0.36831236 1.308686 -7.5270147 0.68161273 1.2121618 1.0592129 0.93096715 0.6946745 -1.4520102 5.102163 2.291797 -0.64922434 6.1516485 0.9296255 1.6772858 3.6909416 0.5608644 -2.4853094 2.1170537 -0.4379602 -3.5010457 1.7957757 -6.4305167 -3.6989188 -3.4285963 -5.0946236 1.3184611 5.357486 -1.5895638 0.8373728 -2.4139714 1.0234929 6.4997454 2.7157521 -0.7621735 -2.5855317 -0.98011875 -3.3692589 -0.44227108 0.81839573 -0.89341664 -0.9755188 -3.671242 -2.936704 0.587859 -1.6359328 -2.6466968 2.4868424 -1.3510222 -3.8558617 2.3653927 0.03248991 4.5634537 3.3391285 -1.8353809 -2.135794 0.4321859 3.11725 -2.3249848 0.1355885 -4.741897 -2.0138493 -0.84609157 -5.4377403 2.6435213 -4.9964147 -2.079229 -2.7016423 0.5867553 -0.34870386 4.1780777 1.8519777 -1.3764306 1.214219 5.769254 6.996777 -2.957246 2.4805055 4.2093315 -0.13619334 -0.7379001 -4.2307873 -5.9314017 -3.350758 5.5371976 1.3613951 -1.2191356 4.4498034 -0.8747209 2.94606 -0.17582476 0.51800925 1.8728266 3.5535338 -1.5726441 2.0790372 -1.9602201 0.90084666 0.5140774 -0.605254 3.403431	Biphenyl is a benzenoid aromatic compound that consists of two benzene rings connected by a single covalent bond. Biphenyl occurs naturally in coal tar, crude oil, and natural gas. Formerly used as a fungicide for citrus crops. It has a role as an antimicrobial food preservative and an antifungal agrochemical. It is a member of benzenes, an aromatic fungicide and a member of biphenyls.
545603	1.654364 1.2791765 -0.056738414 -6.565899 0.7633588 -3.0065625 -1.3563243 3.943273 -4.797924 2.2488449 3.2663944 -9.703189 0.6610141 -0.29381946 -1.8933117 -3.3313937 -2.7085407 1.2541142 -5.890965 -0.64601445 -6.052077 -2.6657207 -0.84162873 -9.527422 -2.4649475 4.3620195 0.41805282 8.009951 -4.713977 -4.1925516 1.4561588 -3.508982 -2.5369484 5.0192876 6.3224354 4.6576567 -4.36886 7.9211516 -3.5524483 5.194185 -0.37786043 -7.0647025 -0.89877796 -2.5739362 -8.540934 -0.9751124 -1.3003315 2.4939177 1.1703146 5.897916 4.425173 1.8615001 3.392676 4.1972904 2.6777263 -5.2707086 2.604162 -1.6094078 0.32806128 -3.0519803 -2.658832 -9.595164 2.9654226 11.055479 3.8935432 1.5479828 0.72171783 -0.31664193 1.4102695 -1.8073442 -1.1511791 -0.3115958 -5.4660583 3.2754385 -2.095946 0.07155569 -1.0882332 5.452115 1.5197523 2.3135598 -5.1987457 1.224066 -0.12700765 5.9928837 1.8520999 -1.7941962 3.6625462 1.126274 10.969113 -4.0748243 0.7882201 4.211403 3.166636 -1.935844 0.5035127 1.7350954 -0.5162299 1.5322859 2.8126998 6.1383595 3.1432838 3.6875975 -3.1385565 -0.16444778 -5.683053 4.1691694 -0.37107843 2.0667298 0.9507927 7.1343884 -4.1517324 1.9293271 -7.0823007 -1.1729401 -0.09327048 -1.1380321 -0.12757851 3.7197204 4.372283 7.9427247 7.941689 4.272018 -4.4707537 1.2074183 0.8120411 -10.2502165 5.9225163 8.744076 0.4073513 2.6764214 10.792994 -5.6577616 -4.590587 3.06946 3.2318175 -2.4735606 2.2278957 3.431937 10.783776 -1.4943514 -6.3375306 0.7378553 -0.8427855 3.7384315 6.5527196 -11.886569 -3.6950507 6.2779665 -5.743233 0.9706361 0.19157237 -1.5693243 -6.7300315 4.5025816 -2.3568969 -0.2673209 2.7810981 7.2539444 9.251341 -0.21174203 -5.7008553 1.7768722 -3.8937995 -6.9449315 3.8026628 0.9194103 3.9044704 6.618402 -3.2942276 3.7836494 1.8736625 8.343425 -2.507059 1.8386304 -2.976763 -2.898762 8.86187 5.2419496 -10.985603 -12.522042 2.0846636 1.524394 -2.410515 1.696174 6.0650496 3.9569073 -1.7618425 2.166585 3.836486 8.525227 1.4754072 10.079333 -3.2655873 -2.1209764 0.24407838 -0.350623 0.262023 5.1502814 3.979681 1.8521291 -3.6553054 0.14526193 2.5351532 3.9157507 0.41264272 -5.4438853 1.418047 -0.30759797 0.98253405 0.67196286 -2.7105827 -2.1714318 1.5111254 -6.2538824 -1.2593114 -0.27214652 -4.1923504 -0.30829865 5.4486504 -2.5294878 -3.1942072 2.7537334 -3.936516 2.6366057 -13.873659 1.6508803 -3.9553387 0.7186002 -5.531098 6.247964 0.73228204 1.6396937 -4.570193 -4.124973 3.0840757 -0.30931893 7.4452024 -0.08846904 -2.0550127 0.45993638 -2.8571124 -0.21984589 3.8273153 -1.5756444 2.8925414 3.1742616 1.0630184 -2.2051027 -3.9055345 3.5896583 3.9771025 -0.7872052 -0.36214915 2.4684153 0.35324588 -2.5284038 3.6885393 -3.5755188 -4.5103726 -1.0421802 1.373101 -2.627933 -1.8048015 -1.8313864 5.141736 2.15988 1.2206554 -4.116006 5.363178 -1.5921979 -2.5685935 -5.539131 -0.11438424 1.4644814 2.2174032 5.467387 -0.8173771 -0.39622548 5.0997224 -3.7487743 -5.7715964 -0.07350255 -2.6283007 0.006778538 7.0060987 2.8410268 -0.5483684 -0.5526099 4.5618796 4.1647635 6.5905976 3.4536777 4.8618093 -2.8066545 0.11195681 -8.138189 2.7606359 0.14206143 1.506324 3.927152	2,6-dimethylheptadecane is a branched alkane consisting of heptadecane bearing two methyl substituents at positions 2 and 6. It has a role as a fungal metabolite.
5289133	7.5362735 15.884921 4.375122 -12.181274 3.1748822 -12.744364 -9.172705 9.726733 -12.381362 10.783554 18.738903 -14.07489 5.497903 -2.7613878 -1.4890462 -7.322258 4.39429 13.192687 -23.288261 2.474747 -7.7378836 -5.3471036 -0.19792193 -22.62036 -9.092631 12.319733 0.5856272 21.106684 -12.408303 -12.453719 1.4013801 -10.061722 -5.345899 10.904405 21.466564 12.355816 -6.023602 25.942001 -2.6287336 11.419565 -2.1634707 -16.996782 -4.515132 -7.5422935 -21.56954 2.0849366 -2.3372698 6.5767837 -3.4386644 11.32067 17.471998 8.836409 13.409691 11.902183 9.605977 -15.108542 1.0503683 -2.0893269 -1.7274523 -9.752178 -2.708296 -20.838476 3.2876594 27.207687 8.497017 2.6765754 2.1052656 -3.0746093 11.493212 -8.297198 3.2394214 -1.5568745 -12.635814 10.280074 -4.180727 4.6969614 -7.34822 16.65725 6.342139 6.175297 -12.336704 -1.780659 1.9609089 17.24902 3.8073506 -0.835114 5.642562 6.1739864 26.324194 -16.09104 4.086373 10.014073 14.281278 -3.7835503 -3.7820995 -2.5928056 5.4448996 -2.160992 11.582649 12.835825 12.290335 8.884238 -11.16407 -2.3300488 -18.96897 9.23872 3.9369693 -0.2442919 8.559575 20.275515 -10.805863 5.9884205 -20.70117 -5.137854 2.6993706 2.3768904 -10.088172 9.821516 13.892692 17.90013 26.97608 4.693608 -8.927056 -0.082882464 13.626046 -36.15052 20.490986 26.38759 -1.6173719 20.387217 23.670898 -14.607271 -10.045288 11.206204 19.202944 -6.1970086 9.181805 5.1831374 27.918556 6.502905 -10.532214 0.7624088 1.538506 9.890468 23.381142 -32.74112 -9.264923 26.417812 -20.076843 2.2192922 6.071943 0.5216634 -17.799204 4.511247 -9.920965 8.526117 10.865799 23.396149 32.715744 -5.6662493 -23.600494 6.630044 -12.205606 -13.466358 18.132364 0.38070142 13.401107 20.389706 -11.570549 14.121737 8.728652 18.025574 -1.1937168 3.26771 -3.8622496 -0.75969553 30.070927 9.367908 -20.295143 -20.451778 1.567088 3.958135 -9.819712 0.7470599 16.60394 8.665252 -3.5731611 -0.75743324 10.483965 15.285837 5.5962906 27.124134 -0.99715346 -2.9843578 0.7200047 6.547243 7.5936375 12.2684355 9.04644 4.4233584 -12.410712 -1.2214903 8.308244 6.4729185 7.264304 -11.444608 1.2022566 -2.915349 2.41628 2.0434823 -9.7753 0.1485486 11.729466 -19.21431 1.9997289 -2.2937186 -7.123593 -7.271857 19.346676 -6.730691 -8.798836 14.865995 -12.663969 10.397516 -37.363403 5.44376 -14.911337 -0.86226743 -11.513912 12.254264 6.2107725 6.5587673 -9.139001 -11.721388 3.5164285 2.6773133 26.539366 -2.815486 -13.253226 -4.4666257 -2.0424204 -3.1062272 6.6113963 -5.80975 5.907647 6.5329723 1.0195723 -3.0122323 -6.5753794 20.280003 15.172164 -0.09528144 -1.7475302 1.9146496 6.144907 -7.0681763 14.812541 -16.060734 -15.016853 -9.150726 7.138884 -11.495354 -3.2416823 -10.231951 13.527604 -0.38074788 6.5320187 -10.495158 16.161304 -7.581832 -11.185876 -4.344743 4.30269 1.8731052 3.2495074 27.912228 -6.8737783 -9.390326 15.625114 -7.3030567 -9.338529 1.1232626 -9.493286 -2.1048086 18.11994 9.839951 5.155284 -8.500494 13.345369 11.037788 15.2235985 3.0883646 13.442013 -2.7459068 10.838004 -10.980581 6.6002955 1.3472505 5.334311 9.830752	1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a human metabolite and a mouse metabolite. It derives from an octadecanoic acid and an arachidonic acid. It is a tautomer of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.
119209	0.4942761 4.6876593 -1.5824038 0.7176711 -1.5297966 -5.2385206 0.19272965 3.7954266 5.6378903 1.0309126 1.7374859 -4.7456646 -0.56113803 8.091693 1.4421728 -1.2326431 3.5960312 -0.78762156 -12.500823 5.9069557 -4.0517845 -5.9915824 -5.44127 -3.673072 -4.3212266 -0.55671066 -0.6273831 5.555334 -0.39222133 -5.100175 -0.42894626 -0.8808635 3.5832787 4.0959 7.094768 1.0013459 0.50674427 3.2170749 -0.731832 -1.66528 -2.5411706 1.1379814 2.4547412 -1.6748153 -3.5058112 0.4668646 1.8581754 1.8373967 0.3630908 2.9952986 4.565409 -2.8410196 3.018539 2.9483206 3.1102283 -2.2864368 -2.1018503 -2.3813756 -3.296154 -1.018609 -0.28533477 -0.060894378 1.2636087 3.8010442 -3.2616603 0.49531904 0.20379189 3.6241474 0.9066248 -1.8554294 0.3826952 2.4851105 -3.6673331 0.66397125 -0.9124775 -1.6678367 -5.3282127 6.492688 3.1074698 3.2202804 -2.8453374 -4.9833856 2.2237294 3.6571457 -1.0211014 -1.5242782 5.332348 0.73073554 5.5783377 -4.540572 -0.5807164 -0.22995701 1.1225623 0.5071293 -1.8790812 0.4776044 2.669338 -0.66438067 -1.7979248 -1.5697982 0.25938767 -0.71465737 -7.5562925 -1.3011378 6.1615186 0.29099602 2.144768 -0.90598077 -1.0872444 4.7712207 -2.9227152 -0.23007238 0.9717787 -1.1233606 5.200019 -2.887899 0.25308314 -0.12139818 5.0569286 4.958041 3.7199545 -0.36582196 -8.568618 -2.128823 4.059783 -6.9988637 7.1056914 3.5652485 -0.9594511 4.7371945 4.0695415 0.23656991 -8.568027 6.616759 10.94549 1.280602 5.059141 -0.071551934 6.351423 8.025751 -0.102699965 -0.170181 1.9641149 4.110749 10.199897 -1.5939415 -4.0785623 8.445907 -5.6179543 0.38381022 5.589303 1.2661533 -10.244229 -0.30272156 -2.0026608 1.6360124 8.7095785 4.5312243 4.588741 -3.8691583 -5.623672 -1.2520996 -9.134786 -0.97680736 1.1463201 -5.704176 12.230019 4.263271 -5.140803 -1.4577527 1.1976349 0.69682384 5.1826496 -2.584547 1.1935843 -1.4649777 5.7257285 3.420484 1.4664401 3.3121183 -1.0490229 0.40204597 -1.9814992 -0.13610287 3.1383896 -2.8992193 -1.3880849 -0.76010215 0.5930628 -1.5941582 5.41511 2.5970902 -0.16476193 -0.3231009 -1.5903716 4.5275345 0.6602592 -1.4909236 -0.7842096 1.2884496 1.3404453 -3.8125029 3.35288 4.1322765 3.258685 1.1547132 0.72128344 -4.501182 1.4320407 3.3690236 3.507079 2.6218238 -1.2786194 1.986736 1.2272766 3.1527445 -0.26748556 2.813282 -0.064373374 -2.5965912 -0.36101913 -6.0178356 -2.4357615 1.2988495 -5.336731 -4.361589 -2.695061 -3.0086648 1.4980371 -2.3842852 0.8797291 2.4378192 1.4415898 2.0292807 -2.8399484 -0.46612066 4.0282426 1.4586246 -1.2387061 -1.7036606 0.4177049 -6.756358 -4.6288214 0.04815516 1.7995348 -0.29766703 3.219329 -1.3995434 -2.8804185 -0.63294214 4.093002 3.0305912 1.3244474 1.4057637 0.5397678 3.147406 1.1500477 -7.5366096 -3.0524437 -1.5306208 -2.5939107 -2.5572383 -3.4232106 2.2447398 -2.2469296 -2.8383272 1.8421391 -0.38787112 2.3138645 -0.38032666 1.2465531 1.5965033 0.56675357 0.7756313 7.2920847 2.702791 2.4122148 -2.0056856 0.7089809 -0.5993124 -0.7754316 -3.8304272 -2.1251767 1.4078877 4.3131366 -5.9802175 -3.8002071 -0.9494805 4.8431563 1.303525 -0.24838553 -2.9100978 9.781718 -2.416843 1.2197267 -4.832413 0.07216315 -0.47001785 1.0968097 2.4342215	Alpha-tritiated thymidine is a tritiated thymidine having the tritium label on the methyl group of the nucleobase. It derives from a thymidine.
54580354	3.6660228 10.206343 -4.9140654 -3.1403503 -3.853575 -9.606259 -11.382036 2.731461 -0.62178594 11.459394 11.897841 -9.250742 -2.0697308 15.11131 7.8932376 -3.708491 15.178824 -0.82434946 -16.751104 5.4149384 -4.963045 -15.661559 -6.6015234 -0.46235007 -5.50885 0.6010382 -2.6102886 16.405146 -1.4178319 -11.439845 -1.3990436 -0.9449313 -0.10657562 7.9040823 7.5319123 3.8808284 1.0424757 6.4464893 -4.8305573 -1.583471 -5.636955 8.081155 15.127474 -10.255328 -4.1082616 -7.2850924 4.939594 -2.8397546 -2.8841412 6.827446 12.030315 -5.5849056 9.643649 2.7091956 1.1963308 7.34871 -5.767569 -1.2445823 -6.06964 -0.115510404 10.42633 -5.6369624 -5.7973104 10.591915 -4.4593344 -1.2669337 4.600923 6.77836 1.9200666 -1.5245279 -7.571755 3.4827309 -9.945273 1.444902 3.9491515 -5.2295213 -5.015535 14.319281 6.6727824 10.994292 1.1824275 -5.016768 1.5535893 7.247713 -0.9057112 -5.8159037 3.8353004 -7.217309 14.001802 -4.662986 2.3903592 -5.7815557 -1.7663586 1.944354 -0.9028994 6.395284 1.6008149 5.262019 -10.301531 -6.851824 -5.519429 -14.106499 -9.57379 -1.9434234 11.1224165 6.10072 -2.8056011 -17.169106 -1.4015822 7.6747274 -10.51192 0.080390215 -2.8965187 -3.7726007 11.8549 -5.8077154 3.7001288 -2.9830642 4.6870813 10.545032 4.3202906 -0.29380122 -6.7097125 -3.9931211 15.851899 -16.456797 11.974695 4.8243403 -1.2019869 9.777833 6.4292727 1.7157142 -9.654135 3.6672287 12.189448 8.248196 0.9886235 -0.8903253 5.2519245 13.477931 -5.159733 -1.4957938 -1.2415671 5.835205 10.426032 -8.343441 -6.967788 3.621663 -9.193373 -1.6041921 4.870417 -7.5468855 -16.56717 2.3232152 1.9619582 -1.9816775 6.9159627 2.7537205 6.893184 -11.327111 -3.494198 3.5643518 -5.4933968 -5.7011433 -4.650041 0.29763183 16.417332 5.733535 -14.788415 -8.869512 2.0594828 6.202655 4.7441316 1.3695743 0.88722265 -7.8895893 0.61786395 5.7547727 -5.407129 3.6349325 2.6542327 4.84961 -14.300801 -4.4622097 4.6351166 -0.09050937 -15.305069 6.4004507 1.1282146 1.4496971 11.356223 0.15550737 2.5996726 -5.363967 0.71012986 -3.3117707 13.846796 -0.06628791 -1.2572545 2.6241462 -0.7114713 -10.020896 3.8504343 11.650446 2.5203779 6.253265 7.997268 -2.19369 9.1708765 7.8736644 -1.2843914 7.4353995 -2.242159 -9.104633 6.5600376 1.1633759 -2.6896262 0.5867802 0.04559777 -0.9638793 7.552515 -13.909723 -8.708675 -3.2834802 -4.7961345 -7.876935 5.0542192 0.39356494 4.8900595 1.4248592 3.7414486 10.70336 6.150838 -6.803096 -2.5442846 2.4781604 2.2507787 -1.5668658 -1.2729272 -12.828458 -4.87631 -0.68234366 -9.902987 4.2641335 -8.762182 -6.8520646 2.099704 5.223992 -7.755542 -4.5030456 4.1152434 6.88458 -3.352283 -3.388733 -3.0947983 8.536279 7.142048 -4.4017267 2.63729 -4.850104 -8.789367 -0.79300225 -9.1524515 4.655016 -9.749679 -6.5156527 -1.9872568 -0.5525149 2.2661953 1.0826025 3.674373 -4.178847 -1.6117178 15.047002 13.15914 -4.6608934 1.2889347 8.039289 -0.19073719 -5.1936045 -16.448614 -9.523934 -2.865426 8.813899 3.0076115 -6.48526 -5.741103 0.66595787 12.58197 2.7676947 4.0417867 1.4706106 18.311016 4.123359 -2.540122 -12.93285 7.4775324 -3.2419279 -0.4040829 12.074466	7-benzoylnimbocinol is a limonoid that is the benzoate ester of nimbocinol. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid and a benzoate ester. It derives from a nimbocinol.
104842	1.8321068 7.2583823 -3.6116734 -4.295247 -3.3114777 -5.3062057 -8.307894 3.6313248 -0.3983854 2.2140777 8.209625 -10.336756 0.63905287 16.016321 3.249898 -2.1112866 8.956299 3.5108635 -11.640068 4.265695 -3.8249831 -5.429312 -3.6519794 -5.6273 -1.5114691 -2.2360933 -1.7682475 9.724727 -3.4905758 -3.7995503 0.9468182 -3.3393154 3.0549533 6.6929355 2.7282102 4.236005 1.0567695 3.993254 -1.6121249 -3.0935996 -1.7037657 1.8404661 3.0872252 -6.9894013 -0.027724586 -1.0552233 8.092105 -4.0651736 2.0364356 2.899056 6.850987 -2.6877227 3.4748142 7.0357256 -4.153093 1.6679666 -5.8455887 -5.1729965 -5.449039 -2.1024673 -0.3801424 -3.2473462 -3.7316551 7.7936883 -0.6101415 -2.2106006 1.4783754 3.4868073 -2.75434 5.39201 0.35852128 -3.213496 -1.6982771 -1.6803057 0.20331308 -2.7192945 -3.717638 12.792604 11.051978 8.066883 2.0038946 -5.054613 2.106925 5.322141 -1.5885055 -2.2609675 3.0616963 -2.4508374 13.264145 -7.121947 -1.4290574 -4.465203 -1.9593253 -3.1816957 -2.0713854 7.237891 0.123460576 2.0571997 -4.7398405 1.8397967 -1.4166349 -9.837263 -10.84809 -1.4008933 5.1893234 2.4360976 1.7158512 -3.395958 -1.7279338 3.2773938 -4.614829 -1.7455556 -1.9622018 -3.300179 11.8521 -4.9852834 0.903778 -0.09088267 5.817661 9.253095 4.486187 -0.8813421 -8.81688 -0.16911402 10.566553 -8.646703 8.75802 7.448123 0.1209424 5.605353 6.3820214 0.78174734 -12.928595 0.47284818 16.16308 5.7835526 2.8677857 -0.5621941 5.896113 9.54669 -4.036365 -1.9459102 -2.7951415 4.7094707 6.5953355 -6.076974 -4.606438 3.038735 -7.401995 0.35196888 6.326119 -1.8883587 -17.637506 1.5739102 -3.3446288 -0.9257677 6.4971795 2.6769838 0.41518068 -7.727826 -2.3677747 0.6271258 -7.455657 -5.6003222 3.9763138 -6.386799 12.480871 3.9010801 -4.1751995 -4.431022 -1.5100248 1.6375893 8.908844 -2.3311973 -0.39463502 -1.3082712 3.8317113 3.4586487 -3.0382333 5.037761 3.6623008 -0.3793279 -8.324453 -3.169263 5.6722565 -3.485902 -5.868128 7.1140122 0.1368237 2.5450854 9.054934 1.6659769 -0.76597136 -1.0995879 -3.9627848 -1.2156023 4.186202 -3.8209867 -2.0102398 -0.3803827 5.675636 -8.639715 1.3728486 3.6052184 0.94913214 4.489959 2.3757923 -3.7555158 8.084626 4.7691336 0.22820072 7.7861876 3.717398 1.4766088 6.2868004 2.3848624 0.6638227 2.7473352 -4.0350966 -0.5177201 3.0149994 -12.518158 -6.059727 -3.750159 -8.329529 -3.2663608 7.024533 -7.397891 2.409808 -6.093309 3.0150247 6.2822986 5.36721 -4.004973 -0.54649454 1.9528635 -1.267911 1.3235074 2.829956 -2.6507823 0.49926823 -10.240888 -7.597774 1.3292649 -0.7514601 -3.5944235 5.8148975 4.05415 -3.8295834 0.2760259 6.377778 5.467898 5.395773 0.9577293 -4.9902325 -1.0797068 4.572408 -4.375164 1.5176107 -9.001395 0.0031818338 -5.021976 -9.064208 6.0917945 -8.756071 0.6761468 -1.7567497 -0.07781494 2.713338 4.4818864 5.5907483 -3.7743728 0.077877216 12.6946335 11.959383 -4.825207 3.4013994 6.142301 -1.8391832 -5.145014 -11.723214 -6.865515 -6.8836436 8.181658 4.8055296 -4.552204 1.0143185 -0.3847571 6.345836 0.046517603 2.3232276 1.8299459 11.779618 -3.7919126 1.679466 -7.278604 2.8894303 -1.3155705 1.6660365 5.3718114	SN-38 is a member of the class of pyranoindolizinoquinolines that is (4S)-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-dione bearing two additional ethyl substituents at positions 4 and 11 as well as two additional hydroxy substituents at positions 4 and 9. It is the active metabolite of irinotecan and is ~1000 times more active than irinotecan itself. It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a drug metabolite and an antineoplastic agent. It is a pyranoindolizinoquinoline, a delta-lactone, a tertiary alcohol and a member of phenols.
46174176	3.7169974 15.9555025 3.6507797 -5.429622 2.1368887 -19.457647 -0.7344476 7.1254816 3.3040502 5.6981983 8.060557 -10.035911 -3.31724 3.625418 0.19978885 -3.699749 4.9206214 1.7036419 -24.271963 9.127142 -10.905226 -12.200264 -6.273731 -11.9417 -10.419209 5.9284143 1.1761322 11.910058 -5.2661185 -9.009056 0.6006274 -3.795223 -0.3007112 11.038516 17.723604 4.897514 -3.2418153 17.084415 -0.3416979 4.820197 -10.628582 -2.6754646 -4.673131 -7.467043 -14.977725 0.6445482 -0.29278883 5.8178067 -1.9707118 14.540367 14.766626 1.8876297 10.310492 6.2605796 15.31118 -6.303434 -0.23018551 2.109825 -6.7689404 -6.3725915 2.0507464 -14.815886 5.5589933 18.36427 -0.31181437 2.5452702 2.5924811 0.27655357 6.7282453 -2.8323958 0.3314792 4.3620133 -14.832017 9.11511 -1.1832784 -1.0105598 -13.806426 12.715978 1.7815897 4.79419 -8.810027 -7.25729 -3.065225 6.6536856 2.2040544 -0.92799276 11.428228 6.475789 16.7518 -8.589842 1.1767628 2.7235222 5.4172206 0.8081449 -2.2398708 -1.0679609 12.942512 -1.6367075 8.874018 2.5987947 12.332566 5.6950235 -13.256398 -2.8937137 -4.998967 2.6014278 2.2723076 0.029678121 4.083001 12.826562 -10.135363 3.1429074 -6.6829443 -0.9679971 9.015425 -2.96875 -4.3506775 5.037082 11.728654 9.775252 15.763836 3.348514 -17.389685 -2.4761388 6.6871357 -22.326212 18.296515 16.566189 -4.3640547 13.925166 11.411459 -0.7510805 -12.367303 14.14311 22.382772 0.4711169 9.447418 1.1719149 22.181318 10.287159 -7.907288 0.3790442 -0.6693093 6.2523627 23.758648 -18.88536 -7.2575617 20.375881 -15.599052 4.608376 11.604319 3.6191895 -16.307104 2.6162224 -4.866177 7.699689 19.400826 17.659674 25.581152 -6.58708 -19.739025 3.3767993 -14.226306 -6.3864093 8.798759 -4.208083 25.090258 10.755989 -14.142629 5.225929 12.151643 16.978107 4.336426 0.21324247 -3.7775223 -1.0227724 21.673721 11.176353 -8.51269 -9.460436 -3.98406 1.3293902 -10.4972105 1.7418964 9.069868 1.9094214 2.4101694 -2.9322133 5.0258594 4.477931 6.629532 17.764486 3.414663 -0.053579554 -0.6588055 4.7050247 5.5622525 6.4535527 -0.19757062 1.2434244 -8.972235 -3.2633054 9.091371 11.808858 6.3859596 -1.5707036 0.2677651 2.4481254 3.5309682 11.214126 -1.8248155 -1.6257222 -0.30555752 -7.089712 -2.6740835 4.4366603 -7.7306967 0.61061907 15.852129 -4.835246 -7.0358915 1.7623962 -6.066721 11.344382 -17.673422 -5.5603333 -9.675014 3.3444855 -3.3907702 4.5674686 3.7892072 6.2553053 -5.639573 -4.3395433 -0.73488164 1.3770363 19.489634 -2.373016 -10.800258 -3.0779953 -1.6655395 -0.6200173 2.4245212 -3.5020027 10.326302 0.49762622 -0.17615128 -5.543415 -2.136032 3.4307256 7.581763 0.43313527 -4.0453215 2.8946724 5.7627344 3.7652228 4.051199 -16.23558 -7.6219006 0.9019483 -1.4952378 -7.7910395 1.1334213 -4.897197 9.925499 -2.4012275 4.2132964 -3.962191 9.824642 -6.0240993 -3.5368433 0.084950894 5.1289372 -2.5267599 12.695363 19.15131 -6.125386 -13.801756 8.914358 0.94639194 0.64482653 -5.2932186 -5.300046 -1.9985799 12.766049 -3.069243 1.8193257 -8.409247 9.187715 2.8856294 9.913851 -3.9151309 15.936062 -3.7734797 5.265161 -14.952846 -0.27977186 -0.72663057 9.170916 8.2785	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate) is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 4-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-).
5460504	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Phosphorane is a phosphorus hydride consisting of a single pentavalent phosphorus carrying five hydrogens. The parent hydride of the phosphorane class. It is a member of phosphoranes, a phosphorus hydride and a mononuclear parent hydride.
9543158	1.3259447 4.450775 -1.3906776 -3.09354 -1.5820426 -5.187404 -3.8221095 2.407813 -2.6345482 2.9789069 6.051576 -4.727289 2.825237 3.9825761 2.3411791 -2.221571 3.6681206 -0.028904289 -7.631771 3.486684 -1.7170407 -4.0917373 0.11390303 -5.20564 -0.9554627 -0.4268659 2.668459 6.6060543 -2.4582858 -4.5281973 -1.6545694 -1.0549293 1.7963002 3.3501573 2.4872053 4.5697484 2.398631 2.5061042 1.1675222 2.7191582 -1.0749787 1.8441261 1.2379137 -3.4630833 -1.6953359 0.7715852 3.530894 -2.0894325 -0.8818097 1.3649952 4.8252077 0.6595217 0.45313194 2.6483495 -0.46870705 0.50093794 -2.6707542 -1.8075247 -0.9117208 -0.79825574 -0.37603015 -0.5996185 -0.16559625 1.2918277 -2.9610894 2.3903449 0.4153349 1.7367419 0.5265338 0.2565964 3.2315052 2.111854 -3.426399 -0.88739127 -2.000022 -2.5216544 -5.4123397 3.167234 4.8429575 5.1426697 -0.30283713 -3.3438747 0.39244696 1.5974159 -0.021229558 -1.9729419 -2.7847047 -1.1627727 3.197689 -1.5968084 -0.8629738 -2.2794905 1.1248059 2.0864856 -0.20793124 0.7179115 1.079132 -1.0450501 -5.167302 -0.4640593 0.7543576 -4.1049533 -4.3189235 -1.820614 1.3058925 0.61593044 -1.2355988 -2.5831065 1.5889822 0.052469507 -0.91572356 -1.7105855 -3.8876061 -3.2464032 2.8531108 -1.6155269 1.5867019 3.0016751 0.3904094 4.476463 1.6565382 -0.9766677 -1.1896098 -2.6024432 3.7163248 -4.63126 4.375596 3.509382 -2.0165787 1.6611817 2.6740053 0.1793666 -6.385054 1.2543154 4.4968586 1.8816736 -0.50180614 -3.0048175 4.718036 4.7907133 -0.4345252 -0.023571901 -1.3132648 3.2169902 6.3755302 -6.8992386 -2.6894095 2.2667139 -2.655686 0.35373506 3.0023777 -2.7261927 -7.6763377 1.279699 0.22114488 0.05229319 2.4115338 1.3730247 1.8850036 -4.294981 -3.5011663 1.4199604 -0.57517636 -1.985579 3.4301195 -2.5029116 6.6228886 4.8972716 -2.7982028 -1.8024879 -0.78896415 2.454747 3.7108853 0.0703453 0.49680918 -0.41686782 4.8737803 1.8850484 -2.521293 -0.3763464 4.77442 -2.2656927 -5.99916 -1.0563308 1.7534069 -0.31416494 -6.1163654 0.93383276 -1.5694253 0.15980646 4.540119 1.4553826 1.8314781 -1.5299549 -2.0654442 0.8528775 4.219709 -1.048635 0.9519046 -0.27947697 -0.8456632 -3.7292793 0.81440675 2.4937782 -0.5829382 -0.70901763 1.8175917 -2.6921453 5.1443963 1.3220354 -0.35727626 4.634768 2.1863642 -0.14330971 4.2476807 -0.64948833 -1.7051647 -0.20163174 1.4014733 -1.922114 0.6213773 -0.13109168 -5.4609385 1.0323855 -4.319445 1.4190862 2.4293175 0.5990973 0.06945984 -1.0583153 2.725695 5.8715677 -0.3117339 -1.7096086 -1.9462012 -1.06435 -1.7410226 -1.2062902 -2.0329137 -2.1939914 -0.2950099 -2.3092465 -1.878837 -0.24840361 0.26621836 -1.9401993 -0.024300471 0.79018116 -2.948424 1.9028078 1.6614597 3.9705844 0.650866 0.055028915 -1.8782216 -1.6240661 3.2902 -1.8150313 0.33982253 -3.9368067 0.24448045 -4.107666 -3.5555751 0.039215803 -4.4610205 1.0742354 2.354277 0.5607114 0.44924936 0.58552027 0.61516005 -0.38546592 1.4175235 5.1403985 2.1275644 -1.7873813 1.1619406 3.5133536 -0.047659516 -0.7047934 -6.083349 -0.7209765 -1.5143973 2.626815 1.2780945 -1.7907503 2.4925659 0.43999588 2.7610652 1.7173266 1.9758058 -0.03084584 2.528641 -1.7409629 0.040080056 -2.7693443 1.4252719 0.71853733 2.2623055 2.588236	2-hydroxy-3-methylbenzylidenepyruvic acid is an 2-oxo monocarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-methylbenzylidene group at the 3-position. It derives from a pyruvic acid.
20521519	-1.0017225 0.4775622 -0.013381764 -1.5055511 1.0854676 -3.9516757 -0.80156356 2.5385427 -0.5143337 3.0421524 4.05161 -2.3732395 -0.6691243 -0.60265326 1.76405 -4.1065063 -1.2211962 -1.4728826 -3.9263537 1.7894226 -4.2193317 -2.9671698 -2.4753456 -3.7123325 -0.27989858 0.5483093 2.7715824 1.8744373 -3.347459 -2.51756 -1.9208395 -1.9840424 -0.8445833 3.5257273 0.63530594 2.7197347 -0.45738295 3.874116 -0.7144066 1.2448453 -1.1181918 -0.76327574 1.28333 1.2250404 -3.4757342 0.77120215 1.8243312 -0.36519045 -2.2495792 3.3338432 2.0496452 1.1582799 2.7147257 2.9486845 0.5253545 0.24487548 -0.25328216 0.96168673 -1.0245228 -2.1457186 1.8723257 0.28243205 1.0438067 -0.5463496 -2.4912796 0.69681203 1.9184133 0.13317937 0.68135774 0.27128103 1.7220062 -0.47268057 -1.9001793 0.07214278 -1.4133408 -2.0930803 -3.1315227 1.7242634 2.7633984 2.4774048 -1.0607404 -2.843826 -2.613798 2.0649364 1.1085849 -1.3615856 -2.1640313 1.6266531 3.0515068 0.6567609 -0.282475 1.1169884 -1.5307086 2.675045 -0.81749773 0.5710654 3.83584 -1.7412848 -1.0708737 1.7986548 -1.2840394 1.3063786 -2.8775012 0.9607597 -0.7786984 -0.04085307 -1.9112898 -1.7676263 1.345623 2.4392323 -5.975515 0.1282581 -1.2845111 -1.4299114 2.0287857 -0.1704883 0.5010849 1.2165368 -1.5393431 5.8162513 3.116118 0.18046491 -2.3047686 -2.2601233 1.4853117 -2.554085 4.1510706 0.58810914 0.5659364 3.0759544 2.9525368 -0.7879593 -1.77461 3.0489635 1.1277294 -1.138242 2.2810175 -1.1760786 5.0903497 2.4240324 -2.085324 -0.8319391 0.69188815 2.0125742 4.630788 -2.8406594 -2.063909 3.6082635 -1.3083299 -0.47652233 1.4339261 -1.8413657 0.4842942 -0.38185894 0.23731217 -0.7020396 2.6183124 0.72872674 3.2385917 -0.35604286 -2.6705997 0.053484775 -3.1064978 -0.31520268 2.180845 -2.0906398 1.8269209 1.0872496 -4.1996503 0.42538083 2.0728617 2.2278795 1.4819509 0.1416817 -0.30251902 0.0034205616 5.180826 5.272141 -2.3613124 -3.423733 1.1169021 2.701239 -2.33262 1.2796873 1.2649326 2.339312 -0.532887 0.88279575 0.97295463 1.0703809 3.0180879 4.0322194 1.3371776 0.9829004 -1.5076523 -0.74486864 2.8996894 1.3616453 0.009152828 -0.57304645 -2.4757652 -3.9634068 2.7507794 4.354612 -0.28717917 0.6757966 0.7277683 0.8934026 1.2617798 3.0770762 -1.8440481 0.10459609 -0.55181617 -0.7321365 1.9318106 0.14547826 -1.2193091 -1.7570832 -0.9215849 0.2113171 -0.8163118 2.1214592 -3.228649 1.6353364 -1.3067495 -1.7802442 -0.006122172 2.8760931 0.024623409 1.5191169 -1.6441412 2.402502 -2.0287132 -0.16513008 1.325722 0.54760087 1.5995973 -0.26545095 -1.6365837 -0.88253003 1.7550682 0.45442605 -0.436706 -0.9050125 -0.037014246 0.4026112 3.4694796 -1.2462016 -1.8594726 0.47692323 2.2903585 1.8337339 1.7468156 0.47651386 -3.2088795 -1.1338431 1.274493 -1.6705374 0.16661738 -1.7485417 1.7686596 -2.8939943 0.34889352 0.3655868 0.0975465 -1.0227592 1.0823873 2.836008 2.537509 0.2103617 -0.050332233 -0.7502915 1.9075555 4.3716083 3.6370325 -0.2599364 -0.036594912 -0.8197442 1.9541557 -0.70826894 -2.9249046 0.10560256 -0.89020026 1.0435822 5.7414055 -2.543014 1.785454 0.73287547 4.074376 0.6856714 6.4209194 -1.4802661 2.9762084 -0.5829202 -0.20681393 -3.37894 -0.7007611 1.0234324 3.811603 1.683793	Acetyltaurine(1-) is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid group of acetyltaurine. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a conjugate base of an acetyltaurine.
5318591	-1.2051916 7.4851074 1.540552 -4.5090265 1.6309738 -16.91648 -4.9693913 2.9544764 1.4017241 3.5965924 7.7854886 -9.322574 -0.76021034 9.836576 7.228669 -2.056464 5.3283963 -2.565937 -19.207148 9.278665 -6.0555363 -9.89856 -3.3257062 -10.448852 -3.245037 0.057677224 2.4755964 10.200688 -2.4675112 -5.1959634 -0.18970826 -1.943083 4.4471436 6.145957 8.4740095 3.738093 1.5538323 5.997392 1.8781993 0.2864309 -6.698028 3.059207 0.12147027 -4.5533037 -0.97351754 -1.2088114 5.948436 -0.27820474 -0.9064039 11.814224 9.247658 0.37804356 4.58145 2.4323153 3.6575532 0.14819321 -6.94642 0.33051062 -2.854489 -0.94334537 -0.9511968 -2.869171 -1.4616462 2.6660824 -3.1866183 1.0886788 1.2852322 1.9482191 -1.4252015 -2.075661 2.9906425 3.2809153 -5.101173 3.3432531 -2.6412287 -5.91537 -13.169313 11.760116 6.1218295 7.406812 -0.9968006 -6.9989486 -1.6232502 0.5668072 1.4624143 -2.4796507 1.7837896 -1.2999003 9.65437 -4.569138 -1.0890934 -6.831204 0.22942007 2.2137182 0.89281094 -2.9747906 5.1984572 0.9484385 -7.737578 -1.0489537 3.6207404 -4.388027 -10.843446 -1.9371593 7.693348 3.95733 -0.7345711 -3.7712727 3.3804996 1.0476404 -5.135821 -0.72668016 -1.9736965 -3.7985685 12.019292 -7.1500387 0.327945 3.556789 5.7037196 8.76172 6.7917976 -0.4103642 -8.214646 -4.0631533 9.38666 -14.051306 9.554817 9.063779 -7.312843 3.9488661 2.3447168 1.4982759 -11.516538 5.28688 14.768657 6.301251 0.27540416 -6.9256115 8.56125 10.74518 -4.4368196 0.71349406 1.4273498 4.815941 18.036749 -10.92376 -5.3503175 7.378786 -9.5356655 2.2248507 11.378627 -2.566808 -14.3354845 3.5235333 -2.0479994 4.1533375 9.736679 3.9690404 8.577033 -9.087606 -8.89844 0.6218829 -3.3598351 -2.9365132 9.471514 -2.725327 20.41509 7.420498 -6.651304 -4.1370845 2.233476 6.125304 8.8603525 -1.8263586 0.972539 -1.0994259 9.218424 3.796912 -5.6792927 1.4435554 1.6326528 -1.2744415 -12.276157 -2.7075844 3.6755574 -2.699196 -5.171736 -2.859379 -1.7494467 0.14863655 9.274869 0.97134036 1.87461 2.0470617 -4.624375 3.3928573 6.5063763 -0.64151704 0.4649529 -0.07107939 1.5736063 -7.9381003 4.0483923 7.3678675 1.825808 -1.5176762 -1.5578603 -2.5043097 6.4938574 4.7526608 -0.6405184 4.9904866 -0.98077303 -2.0016587 2.6237648 4.0561976 -3.0322037 1.2941058 2.0358748 -6.7307506 1.1499707 -6.0966325 -7.761472 2.030271 -7.2916164 -2.6832302 0.80236804 0.09287313 3.0906563 -1.0720416 3.535023 9.968787 2.8826406 -1.7244968 -5.0516753 -0.73556346 1.9451652 -0.27572197 -6.0337048 -4.5789924 -1.8356495 -4.8351145 -2.5143037 -0.42851672 4.1335673 -0.20853353 1.3384229 -2.4835744 -4.3811455 2.46283 2.896785 7.5776033 -1.0604314 2.1123173 -0.8051119 2.7306383 3.2897418 -10.039682 -2.6189256 -4.095615 -3.8472319 -6.8402543 -4.371101 1.8771534 -6.346442 -1.7842149 3.8026135 2.6185575 4.479888 2.5276601 2.6273718 -1.9463139 0.43462497 8.784325 12.099053 3.8603873 3.0223079 2.9950144 4.1298323 2.1241827 -6.936271 -6.342923 -3.4050572 5.247705 6.9856744 -6.3004107 1.6715692 -2.8650331 9.715863 3.4971864 2.3235137 -0.5842129 11.681624 -1.5513029 3.3675704 -9.13114 2.2037208 -2.6462898 5.3290772 5.5410705	Isoliquiritin is a monosaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 2' and 4' and a beta-D-glucopyranosyloxy group at position 4 respectively. It has a role as an antineoplastic agent and a plant metabolite. It is a member of chalcones, a member of resorcinols, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-chalcone.
71581152	11.796723 25.227415 8.689629 -14.200848 6.1299906 -28.306408 -9.343402 18.921724 -4.2678204 20.174377 28.366484 -20.255512 2.8662822 6.1161075 6.2403436 -14.537801 8.566961 6.9095354 -40.799957 12.25862 -22.309868 -20.224297 -17.116184 -27.975473 -20.656775 15.141706 6.082076 28.567194 -13.917789 -21.004402 -1.188027 -9.116765 -0.9842932 19.446444 30.651604 16.103603 1.8425007 31.44122 -1.3461328 12.860668 -12.235684 -12.304211 -5.34448 -9.60679 -26.667536 4.1527696 7.026918 1.6712825 -7.160367 12.215805 31.172289 5.028528 21.636036 16.965044 21.7462 -13.19173 1.9982039 -2.2317576 -7.712288 -15.607237 5.3482447 -22.736824 7.352279 26.15342 2.2881396 0.42290947 8.404355 0.896334 10.569927 -7.464176 4.2997184 4.2317038 -23.423634 10.728575 -3.428287 5.513343 -21.108995 15.493797 10.446329 8.092372 -13.898368 -11.151739 1.092406 18.566624 5.2769437 -3.0479846 11.822191 9.211463 27.366276 -17.58702 -1.3043646 4.998176 15.70908 0.21383208 -9.854611 -1.3559506 14.980613 -1.67736 8.9631 9.816141 14.616065 11.322916 -16.346981 -2.6539807 -13.224932 3.3715727 1.1972712 -1.6690936 13.953752 30.509087 -23.312752 -0.90325284 -24.064964 -6.4993277 14.664967 2.399607 -9.465536 7.514494 20.962893 23.529007 35.072834 -1.6634864 -23.0546 -0.6640781 20.511772 -43.648956 37.33428 29.987188 -5.4399824 31.347805 24.819412 -10.16696 -21.473042 21.655535 32.727253 -2.7496653 12.760415 0.3896733 39.13155 18.35881 -5.024514 -5.3845105 6.543006 21.610786 36.299698 -39.25538 -9.041706 37.405773 -30.378473 2.0001442 14.809356 0.14132279 -31.480242 3.5623834 -9.738715 7.929006 18.904943 29.713472 38.35582 -13.269418 -25.340826 8.708458 -22.566061 -17.497221 19.862385 -10.301356 28.391212 23.572092 -22.57091 6.6700096 8.440079 20.349094 10.033995 -3.6627824 0.7527527 -4.860033 36.949104 13.138284 -9.354354 -14.759317 2.959395 2.4322333 -12.034435 -3.1541924 20.122164 4.2208757 -7.452127 -4.195636 8.71383 8.682463 16.220078 25.761578 1.7730013 -4.5396147 -6.1080513 9.5082655 7.9726295 2.903611 3.9427204 0.9905447 -13.016634 -9.734638 14.09588 17.359755 6.4464607 -3.9478223 3.730755 -6.4757214 15.091788 11.009814 -3.156852 4.450567 8.612834 -8.361477 2.711572 6.3970613 -5.742015 -0.31774068 20.78804 -5.2374945 -6.937159 3.8289328 -16.224401 11.406895 -35.93694 -4.490339 -12.148241 -2.1063411 -5.6215773 4.9375944 2.9140608 14.815249 -8.83336 -12.83855 4.185708 2.1673887 30.604628 -7.4081397 -10.136093 -8.75978 5.363626 -2.475188 0.93637675 -9.658802 13.052304 4.373907 2.555603 -6.273263 -8.182383 12.78077 23.288078 8.352258 4.2617416 1.7644502 1.2886677 2.2814724 15.191973 -23.74213 -14.569394 -11.337447 3.6678643 -14.662577 -5.7475114 -8.46236 11.138679 -2.3095076 10.921032 -2.426508 19.229385 -9.669722 -6.905881 3.3426847 15.017841 3.090791 19.18836 19.460075 -3.2104323 -13.202781 9.524144 -2.3514013 -5.4135675 -1.7742875 -13.3526745 0.43719432 21.71059 0.38836378 2.2613637 -12.503883 15.327623 3.410575 23.40203 3.1918902 19.51626 -6.5752244 9.720293 -19.268019 2.4358132 9.78348 7.6647916 11.148572	(13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA.
9816473	-2.0774798 5.322295 4.0404487 -2.4967473 -0.2979771 -11.394028 0.17874391 -0.54013205 5.014673 1.8028738 0.878706 -3.9499776 -6.020857 3.7764895 1.5324376 -0.5812118 2.4704144 -3.628467 -13.857495 6.4442735 -4.0728903 -7.008445 -5.1666203 -3.7581935 -4.3525667 1.3200341 0.9818135 3.4047265 0.9521916 -3.2135198 2.0837247 -2.236117 0.3853142 4.333276 10.1384 1.0312653 -3.3392808 6.0517664 0.8820784 0.05316378 -5.769744 -0.06142065 -1.5068831 -0.48031503 -2.3602297 0.05563861 -0.45992583 4.9832788 -0.80597425 11.9110365 4.0816774 -0.7145586 4.822904 -0.42165557 6.885249 -0.54529893 -0.757222 5.0319743 -2.160116 -2.0950813 0.9968867 -4.8936973 2.308856 4.0117764 -2.9533792 0.063351385 2.7225788 1.9703385 -0.55424654 -3.5904813 -0.2416665 3.861176 -3.8034227 2.02769 -1.030545 -2.8346374 -7.2353854 7.1172466 -1.0112631 1.4199225 -4.851539 -3.5494459 -2.5637927 1.8198712 3.213336 -0.75002456 5.8454366 2.826003 6.365908 -2.0414765 -0.055977106 -1.4658201 -0.6842145 0.73200995 0.101165235 -1.5584928 3.1436412 3.0357134 -0.22223572 -1.0898635 5.4695253 0.27608952 -6.8461046 -1.3272018 3.187001 1.4737313 -0.5956013 3.4710166 1.1897072 1.8582467 -3.9085014 1.7671021 1.5878323 -2.4562397 7.7387924 -5.2728195 -3.7026632 2.9448276 5.1368413 4.3803916 5.6417775 2.2882085 -7.6467896 -1.530868 2.124405 -9.92655 8.138008 6.127301 -6.2853103 4.026138 0.6029679 2.4001746 -5.850074 7.737136 11.977531 1.9671826 2.6043046 -0.94840276 10.468417 6.17928 -5.9338937 0.38446018 3.2061574 3.071697 13.103807 -5.4320116 -4.6603527 9.460729 -7.4349313 2.0820222 5.5716996 2.1204593 -6.375245 2.313527 -0.52121145 3.7157333 9.516476 6.219877 11.172994 -2.9175315 -9.047209 -0.03946954 -4.144361 -1.8756869 3.157428 -1.3330358 15.468446 2.9736056 -4.4769645 2.0747073 4.222966 6.032072 4.015647 -2.1012108 -2.2710085 0.538352 8.669422 7.187361 -3.0426652 -2.311901 -5.144847 0.104759455 -5.6360035 1.0025375 1.5401827 -1.5138216 3.0230434 -3.54358 2.3576884 0.16809031 4.6881576 4.4658203 0.58423483 2.847818 -0.14384405 4.2609086 1.9733716 1.6511384 1.5152311 0.845801 0.70207 -0.070009954 3.819811 7.190948 3.5890582 -1.0321531 -2.0504587 -0.1776677 -0.19134724 4.557892 1.3280518 -0.9820011 -4.4369564 -2.2611437 -3.4603453 4.2197294 -1.8896251 0.8876146 4.686117 -3.90911 -1.5246645 -0.42380103 -0.12496592 6.4528646 -3.784311 -4.5914965 -5.476544 2.3521135 1.3102255 2.4613636 1.3214163 1.5359658 0.48471057 0.7725704 -0.9101262 -0.44995174 6.6618295 0.9906201 -7.8831306 -2.7597837 -1.835166 -2.154816 -0.40629864 -1.6128321 6.3364825 2.0771494 -0.97210115 -3.3626883 -1.80345 0.24687372 2.937088 2.2037928 -2.9621243 1.9838696 4.915176 2.088361 0.9428888 -8.179683 -3.562264 2.5836396 -3.9115334 -3.8951228 2.8080835 0.3294379 2.1341665 -2.0808444 4.220162 1.654876 4.9594326 -2.021642 -0.16921298 0.8465209 -0.6772754 -0.14214393 9.16772 10.362494 -0.6915404 -4.7523055 3.2293532 2.534581 0.26541805 -1.362413 0.39221457 -0.5815941 6.778987 -4.2536197 -3.1158452 -2.331724 6.9851727 2.2519906 2.8010051 -2.8884792 9.886589 -2.301401 2.237413 -9.015417 -1.6243142 -1.9095179 4.7242684 2.9173067	2-(alpha-D-galactosyl)glycerol is a galactosylglycerol in which an alpha-D-galactosyl residue is attartched to position 2 of glycerol via a glycosidic bond. It is a galactosylglycerol, an alpha-D-galactoside and a monosaccharide derivative.
21672627	5.423523 5.081546 -1.238559 -2.3783758 -5.8522487 -6.024013 -5.449623 -1.8779575 5.171303 11.140005 9.939894 -9.295382 -4.8336916 15.861292 5.374097 1.197955 17.766983 -4.533475 -12.40741 6.809162 -5.626076 -17.114965 -9.708154 0.7280731 -11.225495 4.900705 -1.1218383 17.84471 -0.5023837 -9.606052 2.5572436 3.572499 -1.6161519 8.399663 14.637691 -0.7253407 -2.462889 6.8557577 -7.182764 0.27241823 -9.54927 6.949561 18.447235 -5.149612 -3.667309 -3.5938363 1.2864513 -0.5650079 -2.140652 7.226089 7.509138 -9.023947 7.723842 -0.10009807 4.9026413 12.660589 -1.713729 11.600364 -1.8805883 -0.9697819 10.168129 -9.213194 -4.0498376 17.907629 -7.1846657 -5.3535037 3.4912436 6.6590495 3.025052 -6.271298 -8.5869 2.812009 -12.052457 -2.027033 6.2957306 -7.5139594 -2.012462 13.337063 4.612205 6.0136356 -4.550844 -2.235413 -1.4074355 9.960967 4.1075983 -7.1921225 4.5794673 -6.967886 13.702868 -3.5756998 4.751281 -2.2838688 -5.1044965 4.49905 -1.3411813 6.468951 0.33734354 6.1470137 -7.3401275 -5.423717 3.0128188 -14.26677 -8.021889 2.608772 8.487843 8.30813 -9.824272 -12.919119 -4.968969 11.368255 -11.595733 7.2112284 4.6820383 -2.0644972 9.757426 -9.435801 0.80063933 -1.4633613 8.067515 11.065878 5.037871 5.872075 -5.322879 -3.2706983 12.913223 -16.309647 14.110208 3.4567075 -7.024976 10.237019 1.1667577 2.8109438 -13.148841 4.2345905 13.707295 7.2286053 4.3037977 3.088494 14.057538 10.835309 -9.028411 0.82410985 2.0677223 5.6296587 3.787394 -9.5933075 -9.940666 7.0039415 -7.5167084 0.03583397 -5.7785554 -3.5526938 -9.171862 4.466741 7.453034 -1.8164289 8.393901 6.4856853 11.959447 -6.797354 -7.8863935 3.2349982 -6.9889317 -3.952371 -15.650775 1.3072401 14.701546 4.113827 -9.587992 -5.586498 4.2551827 9.432746 1.0048804 2.792716 -4.2450614 -5.1047535 -1.3019174 10.320898 -2.8883576 3.1719851 -7.1225705 5.7039905 -11.206209 -1.0919094 7.7236586 -1.0747256 -8.435111 1.0713673 3.2489321 1.7856327 11.88506 6.287033 5.788002 -8.29753 6.8825374 1.0565265 9.550457 -1.8318691 2.0632799 4.538859 4.1757627 3.8127837 7.135137 12.699998 4.430197 5.562577 7.5787563 -0.54978526 4.254186 8.003255 1.3829685 -0.67876065 -9.741445 -9.607546 3.575638 3.4637914 0.032437056 -2.6751237 1.9198445 1.368553 6.769692 -7.9272056 -6.775499 -0.32233474 0.8395225 -13.781623 -5.5073214 4.1139054 2.4832017 8.759117 -0.8186882 2.2168288 4.9697866 -4.8891587 1.750608 4.713592 5.8556247 -0.5322874 -5.3432064 -13.45551 -7.8369675 0.8461119 -8.007693 3.6552296 -7.7628818 -3.2026017 -0.9545902 7.8758326 -5.1303267 -9.563983 2.40041 2.3496156 -5.6100717 2.470468 1.9347103 13.019476 7.5763836 -7.262823 2.959397 0.79699403 -12.580237 2.5148885 -8.667769 -0.068226784 -6.0905 -6.5072536 4.8583193 -1.2787944 7.0598435 -4.4686475 0.5226844 -2.0278594 -3.494921 12.473392 9.949081 -0.106535524 -3.341401 1.6521617 -3.2232704 -6.6765947 -14.059196 -4.0176163 1.7059485 1.2436155 -1.4222885 -8.87973 -15.815421 0.033978753 13.230684 5.986275 6.5884304 -4.628625 18.411444 5.388952 -7.159381 -17.695827 1.7383565 -5.165731 3.5292692 8.806637	Triptotriterpenic acid C is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an ursane.
68134	-1.1566255 3.325504 -0.45477784 -2.604333 0.40921792 -5.494661 0.6301446 2.5950344 -2.271203 1.7492634 2.5931885 -5.91168 1.3461198 -1.5319026 -1.3004153 -2.4011717 -1.8897 -0.92977536 -7.394373 4.635205 -3.9986527 -3.9894042 -4.5710773 -5.794848 -1.0386959 3.9787915 0.8389514 2.3830528 -3.306529 -5.475965 -1.6492362 -1.6145029 1.962701 5.6143856 2.8447187 3.162927 -4.004344 4.8503714 2.3299532 4.7838173 -1.3625497 -0.76792467 0.5026462 1.8671994 -6.395919 0.43644252 0.47303188 1.0270058 -3.5729885 2.7566786 3.9880939 0.85326344 0.28841805 3.2553558 3.5762408 -0.6881554 1.3987193 0.13979295 0.3468743 -2.4402916 -2.8552148 -5.8102293 3.5332828 7.4986506 -4.8721595 3.5655591 1.6931546 2.3887339 -2.4850273 2.4364443 2.2130833 3.1064956 -3.779482 -1.0261555 -3.3488011 -0.17406726 -2.3060396 0.36767295 -1.6787883 3.1096525 -5.2469616 -0.523279 -0.08012208 2.964771 2.3023746 -2.4731286 -1.2722194 3.5012584 1.7096318 0.18074825 -1.646618 1.5442014 0.2572168 3.8241825 -1.7589924 -0.5427393 0.7186638 -2.490378 -2.2690217 1.2184268 2.7060761 3.4800632 -1.6149238 -1.1111447 -1.776497 -1.6119543 0.13479549 1.7943045 -1.5481683 1.6083223 -0.5006758 -2.5995455 -4.4898624 0.024655007 -2.5137606 -1.0249468 1.1810575 1.1975002 2.9490235 4.0325933 -0.31766778 1.0078888 -4.432662 -1.4084572 1.3677075 -2.4531806 6.8395586 3.662956 -1.7248381 -0.28269708 5.5383644 1.3614461 -1.9913876 4.2705708 4.558896 -0.6786049 -2.2898126 1.4613432 7.674075 1.0364972 0.030656446 1.6534114 1.7029722 4.6151614 8.448378 -5.4483337 -2.9014716 5.6605544 -3.5621033 2.05466 1.9540129 -0.49479675 -4.0463014 1.6625054 -0.20637341 1.8905796 3.2230768 3.9872503 3.0121837 -2.6265566 -5.461058 0.76115394 -1.0784369 -3.6117594 0.40921086 -5.3698006 8.285361 4.4814835 -1.6037781 0.08859461 -2.1901953 0.81853294 2.1483681 -0.3796736 -0.44135183 -1.2123864 10.303768 2.3997483 -4.0296087 -5.423316 2.8496943 -2.4499962 -4.4593687 -0.52186453 4.290425 5.1401725 -2.9450583 -2.6575856 3.9895904 1.7747964 4.8080583 4.2234306 1.6216718 -4.76256 -3.275029 1.6014274 -0.05775653 1.506273 2.837358 -3.060628 -5.58867 -2.5392745 1.228107 2.6146438 -0.24342129 -1.3386137 2.6612976 -1.1322937 3.578914 0.45289665 0.10168094 1.6984326 0.6294346 0.122507624 3.1782465 2.3401146 -4.727711 0.45625776 4.5615983 0.6596869 -1.9093087 2.9800887 -3.03041 3.7731192 -9.38567 0.3908978 -3.3937597 -0.038946643 -4.354076 3.3443565 1.438625 5.140602 -3.712007 -3.2514591 0.4349783 1.9924593 3.135047 -0.6717654 -0.8561831 -1.9566357 2.0255625 -0.4569162 0.27997813 -1.2817981 -0.2452077 -3.2165494 0.6883835 -3.2285278 -3.8025563 1.0136113 5.067283 1.9640402 -1.1217779 1.5248116 -1.7206311 0.73827845 5.6201367 -6.161177 -0.029809453 0.07452193 0.7664449 -4.7767963 -1.8243476 -1.1825985 3.1129081 0.13693574 7.197399 1.4454458 6.0722704 -1.9267316 -2.350819 0.16955805 4.662223 4.616011 5.9920444 0.8097248 -0.4721173 -0.8957994 -0.90920484 -3.194595 -3.5451229 -2.2965317 -0.18833962 1.2887194 4.827251 -0.6294838 1.3226725 1.2627113 4.1309896 0.3057764 9.08359 -1.0789872 2.8818367 -2.711954 0.4665172 -4.1370945 0.9685095 1.063412 4.3738155 1.2204926	L-djenkolic acid is a dithioacetal consisting of two molecules of L-cysteine joined via their sulfanyl groups to methylene. It has a role as a plant metabolite and a toxin. It is a dithioacetal, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid.
89298	3.2461855 7.039816 3.9161603 -10.946131 2.1170566 -7.844561 -4.8312593 8.091324 -7.3202085 4.432688 8.671297 -11.429873 1.6524472 -5.93637 -3.5296047 -5.9495487 -1.360416 8.191265 -13.5003 -1.0412213 -7.704391 -4.304479 1.5320671 -17.861315 -2.9259908 9.384531 0.31797573 11.444623 -8.650864 -8.266937 1.9904267 -8.173166 -2.5975893 7.947218 9.564816 7.7859435 -7.7506742 20.187975 -2.0295866 10.589084 -4.580498 -11.855691 -1.099506 -5.1721454 -14.56346 -1.1491442 -4.089934 6.3481126 -1.349623 10.807095 10.736079 5.596311 7.82204 7.778062 7.118386 -10.064499 3.1918855 -2.462887 -0.3628831 -4.0063434 -3.4210935 -15.629636 2.0314794 18.065947 7.8750544 1.489144 -0.12264779 -2.123438 6.392222 -1.4891236 -1.192102 -1.4987303 -7.320598 8.835883 -3.9141214 -0.16057925 -2.647294 9.120411 1.8089947 2.796116 -10.080243 -2.9771829 -0.21918541 9.793469 4.1796727 -0.0590169 5.893102 6.220864 18.105337 -9.064198 4.3733277 8.964946 7.2770205 -0.82370526 1.3032802 -1.3516096 3.9336731 -0.60786295 8.511257 9.792536 8.149468 6.108394 -7.310526 -1.3985314 -13.980385 6.836767 2.8390305 1.3639257 4.017606 13.51481 -5.9666553 7.1676035 -11.430251 -2.4898217 2.042394 -0.20446761 -2.848426 5.793203 8.77145 12.182288 16.133791 5.0110946 -10.210403 -2.0715604 5.592232 -20.874746 11.100451 15.880455 3.4651718 9.643526 16.346783 -9.102604 -6.4808836 7.831371 11.3342905 -2.388186 5.957123 5.439311 20.109158 0.62507534 -10.79758 1.4249485 -0.42660677 6.5989017 16.92169 -22.287859 -7.196545 16.010912 -11.652707 3.1679702 5.2152133 0.9866946 -10.036966 3.8165107 -7.749747 5.5257635 10.064322 15.843878 22.559174 -1.8954995 -15.871525 2.331498 -8.790003 -11.2070465 10.524474 1.0127589 10.81364 13.369457 -8.3022375 11.590888 7.589823 13.04515 -2.5256364 2.0249832 -4.3014126 -1.1879638 20.596792 8.668727 -18.404799 -19.089956 2.1257641 1.439926 -7.6541333 3.1635916 10.149419 6.394582 -2.9059465 2.2458851 7.61572 12.623897 3.6423624 19.359415 -3.3265152 -0.24099405 -1.0518217 0.6480582 2.848744 10.887135 7.0078015 2.734901 -10.7183695 -1.7920259 5.2828455 6.722988 2.7721744 -10.45045 1.52612 1.2473477 -0.28522432 3.10103 -7.0132895 -1.8161227 7.7089405 -13.150279 -0.06100928 -0.28609484 -10.589767 -3.2149687 14.231859 -4.5517154 -5.0436006 9.142766 -8.637214 8.469965 -26.621424 3.6704137 -7.2774043 1.9796673 -10.122271 9.801102 1.8506683 3.6165001 -8.740341 -8.683213 1.9324142 2.1845431 18.005453 0.79298174 -7.543822 1.5852311 -1.0136393 -3.8868477 5.3370214 -3.7213206 5.176342 3.9323523 4.0621433 -3.3165212 -5.69627 10.626072 9.031845 -1.5222625 -2.8615355 0.829135 3.0632102 -4.65651 8.863539 -11.255354 -9.208438 -5.6750197 2.7296896 -9.078016 0.3723017 -6.685916 9.36887 -0.63785595 -0.21415259 -9.012721 11.096705 -5.3745437 -7.3831015 -5.6237965 3.0415745 4.269146 2.7523074 17.210533 -6.7432227 -7.940109 10.592465 -5.4265356 -7.6137505 -1.6023935 -4.4888997 -3.5300488 12.955362 6.2430267 3.1889772 -3.5200636 9.385336 7.253324 13.334072 3.7402558 10.501072 -1.0273418 6.1492777 -12.508464 7.684804 -1.5357385 6.4316225 8.605143	1,2 ditetradecanoylglycerol is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specifed as tetradecanoyl. It is a 1,2-diglyceride and a tetradecanoate ester.
9841578	-2.518997 5.036555 -4.6627817 -2.01421 -0.6286748 -6.3176804 -4.4181757 3.5431564 -3.9933243 2.2664175 4.8499155 -7.938694 1.9550147 7.558063 5.0264554 -3.6511257 1.85095 -0.5044316 -11.589344 5.883411 -6.243305 -4.005595 -0.9788197 -6.5086827 -2.8505154 -0.84161603 -1.4533612 7.8623977 -1.8532567 -7.9897113 -0.5399959 -1.4133896 -0.21995424 5.853765 6.1504903 4.724 0.022673085 4.677443 1.1293094 0.5110648 -0.4719051 1.0225694 -0.1608474 -5.7525535 -3.0948286 -2.080183 5.8793545 -2.4474492 1.2831525 5.8301415 6.33396 -0.9758958 3.9016411 5.0739703 0.099882394 -1.3921933 -1.4786102 -4.8282194 -4.279502 -2.3079288 -4.0633087 -3.065909 2.0300887 7.1202264 -4.700539 3.8570411 0.47669387 0.84190404 -1.4575815 1.0028099 -0.58084154 2.3827977 -5.6882815 -1.2356074 -2.977992 -0.6270282 -5.1956043 7.229284 5.97575 9.544921 -0.76510906 -0.41138333 1.0781065 4.7506957 0.35417953 -0.9985648 3.1013188 -1.8962961 7.9160085 -2.3694265 -1.9434923 -3.1766825 -1.6878914 -0.35091665 0.76290274 2.5868235 -1.3647684 -0.044343032 -4.2110085 0.077891156 -1.7617153 -4.620814 -4.7630916 -2.5765324 3.161337 1.0025028 1.314017 -2.2674172 -1.9480563 2.0189488 -2.9479015 -4.442703 -7.644035 -3.2052536 5.9265995 -3.3490963 3.3907309 4.440826 2.8228576 9.1240835 4.700593 0.5075565 -6.3074026 0.47685188 7.318369 -8.437485 8.522179 7.6638017 -0.50005543 2.83588 10.245801 -1.1958265 -11.911069 5.345933 8.470403 2.6063917 -1.7929556 -6.0403256 6.3418446 6.317983 -5.7234464 -0.87151515 -2.795066 5.2523084 9.57567 -8.31197 -1.5645468 2.7134094 -7.4942093 2.0757713 5.4573655 -3.8000445 -14.774372 4.609487 -0.15407969 -3.411604 5.2611184 1.3563054 3.1252677 -8.619835 -1.8948649 1.0590317 -5.423504 -4.384071 4.690319 -5.4985623 11.399349 6.4347773 -2.820659 -0.7235429 -0.9930239 2.274527 5.312389 0.8890959 1.4219682 -3.9221056 5.589397 3.308969 -6.1213317 -4.2605767 7.2079473 -2.1409385 -4.6966066 -0.3075282 5.7966766 -0.9455795 -7.8883824 6.1397715 -0.5312407 1.3850714 8.796061 1.8500913 -0.39845353 -1.4571744 -2.4022675 -2.5799944 4.797092 -0.9236131 -0.21727902 -0.42771804 2.6779065 -7.527722 3.2644281 3.5786684 -0.6831868 0.6493017 2.284311 -2.2370548 5.6451163 3.151892 -1.4814181 6.7443314 3.3407707 0.22434968 7.295143 3.0313191 -2.1568506 4.0057716 -0.92207724 -1.5812061 -0.29989266 -7.8452883 -5.6974716 -1.192038 -10.324398 0.59011686 3.2120235 -2.5770621 1.5071895 -0.90611416 2.0714226 7.643993 1.6818486 -2.9204798 0.7778932 0.44255286 -0.05617033 -0.26900107 -0.4152319 -1.6497597 0.2174573 -4.132316 -2.9087958 -0.497353 -0.52351415 -2.5234392 3.0853212 0.1337331 -6.02436 1.4687388 4.213785 3.5458257 3.9534745 1.5004556 -3.7410507 -0.0057962015 4.4526396 -6.2160096 1.8115568 -5.4296165 0.3684371 -1.6781267 -6.7455497 2.237382 -4.332847 1.2818096 1.4840932 0.5799165 3.697679 3.9090638 1.1060123 -2.6605122 0.6697023 8.947504 11.274008 -4.8634734 3.8802392 4.441808 1.3171871 -4.3081274 -7.8606067 -4.9608703 -3.406373 8.570085 5.0457163 -3.6936042 2.7215192 -0.49066055 5.2245154 0.16129941 4.4969783 0.6515209 7.052276 -5.515829 0.81573015 -6.929715 1.805875 2.2060466 2.0455105 3.4357677	Martefragin A is an indole alkaloid isolated from the red alga Martensia fragilis and has been shown to inhibit lipid peroxidation. It has a role as a metabolite and an antioxidant. It is an indole alkaloid, a member of 1,3-oxazoles, a tertiary amino compound and a monocarboxylic acid.
44260129	7.3404646 10.881235 4.78932 -16.025497 9.037841 -12.127205 -5.5961447 13.341248 -12.633203 7.975106 16.249634 -18.408081 3.2060676 -2.4273238 -2.025664 -10.639438 -5.276993 12.167179 -24.937538 -0.12300474 -13.385091 -12.016234 -1.6974111 -27.400732 -9.588328 19.511164 0.9628535 20.44183 -13.667305 -14.297997 2.252728 -12.067851 -2.7789948 12.938569 17.357775 15.040082 -10.764476 33.849606 -5.7385297 15.496743 -6.2692933 -20.778416 -3.534867 -5.2850637 -24.217678 1.2811929 -2.339589 4.915228 -1.3972958 11.068493 18.43725 6.5450716 15.706232 10.000267 14.02974 -18.153728 3.5836158 -2.1625223 -0.5254767 -10.180683 -2.6234982 -24.921654 5.708485 27.469213 13.47216 2.5131996 -0.52598745 -4.536626 8.087476 -7.5281897 -1.1014006 -3.1489322 -11.646003 14.118597 -3.4685724 4.075082 -6.7659492 12.158983 3.0233 5.6084657 -15.454572 -3.6400108 1.1201715 15.460958 3.2664194 -1.5532422 10.127626 7.48504 28.400227 -11.69456 3.3115115 14.194068 14.560383 -4.7180414 -1.0330198 0.2758122 6.231174 -0.017332846 12.716376 18.776217 13.644499 12.195314 -9.732697 -1.0804174 -21.41149 10.179149 3.5202765 1.0161613 10.895735 23.589935 -14.82208 10.52201 -20.910944 -4.0278707 7.4897833 2.3963454 -5.394616 8.805312 13.823676 21.494925 28.899778 7.69061 -18.250364 0.9484468 10.482365 -39.682873 20.31528 27.857542 2.5693488 17.040771 25.887411 -16.445545 -9.896193 9.806555 15.821277 -5.017953 12.367675 5.1246347 31.757055 -1.2159746 -14.38614 3.8119888 2.7499347 11.70382 27.744425 -34.11524 -9.03211 27.686783 -20.590319 2.0240715 9.338217 -0.5720985 -19.06381 6.409801 -13.534074 9.950717 11.180734 25.534658 34.682804 -2.0982966 -20.760891 8.743424 -15.45349 -17.59004 20.55207 1.7080637 12.441374 22.389248 -10.6053505 17.153162 11.991256 24.52473 -2.282888 1.9598196 -5.975028 -2.2327113 36.22664 11.980466 -26.509869 -30.871077 2.4906576 5.333064 -12.111664 -1.5525229 17.404623 10.986687 -6.7425146 1.5748472 11.244208 20.17084 9.17038 31.013311 -6.808547 -3.8241339 -1.0851142 3.007692 1.141859 15.440467 10.850951 3.3862097 -16.077375 -3.5675244 7.825036 6.8015747 7.3311167 -14.954993 1.3447931 -0.6342162 3.047247 2.1984956 -9.873571 -3.0979207 10.445156 -19.827682 -2.3990712 0.20592232 -14.32966 -0.49695116 21.642742 -8.226228 -8.024394 13.409967 -11.359142 8.253206 -39.45342 1.6781079 -13.222552 -1.1187347 -12.390556 17.403687 1.4468887 6.2404647 -12.647542 -11.227889 4.145733 -0.4010029 25.17835 -0.013016246 -11.764845 1.7298443 -1.7235658 -6.7081804 9.082724 -8.684296 10.409093 8.834615 4.0549903 -5.7679234 -7.650944 17.713863 11.44541 1.3864374 0.65465814 5.535192 2.979919 -6.6981444 13.119545 -16.473684 -16.098421 -11.334863 6.4158945 -12.723785 -2.4123895 -12.118334 17.12682 -0.64663005 3.4092207 -14.824516 18.059925 -7.988584 -12.761037 -7.413213 5.2117286 3.747817 4.583177 26.103884 -8.461143 -10.874798 16.56739 -10.021949 -8.569079 -3.8887334 -9.141768 -3.2091584 20.680378 8.798637 5.09795 -1.7466129 13.843468 11.476233 20.497892 7.214539 13.574988 -3.304316 10.481887 -16.36179 6.9233055 4.1165485 10.549762 12.009834	N-hexacosanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a mouse metabolite. It is a sphingomyelin 44:1 and a sphingomyelin d18:1. It derives from a hexacosanoic acid.
54360	0.8332288 8.120068 -4.6303988 -4.27304 1.0174887 -4.4134374 -12.403091 4.46833 -4.888831 1.8449842 6.560125 -8.375108 -1.2461076 13.316788 1.2226423 -1.734331 7.024736 2.614632 -9.092034 6.1186614 -7.346601 2.4260204 -4.7782483 -7.1608915 -0.939393 -1.6257347 -1.257787 10.877776 -3.4558375 -3.6743042 -0.5991714 -0.029604211 4.480832 4.8360677 2.0394871 2.2230608 5.2573423 1.4322653 -0.7450666 -2.3512201 -4.3756104 1.1090722 4.861395 -2.5915778 -4.168347 -2.116358 9.754043 -6.994641 -0.5674491 1.0861117 6.115869 -0.31892937 3.2316885 1.9137888 -4.4663453 0.039307877 -3.9080613 -4.955357 -8.340883 -1.0279651 1.1530124 -0.26924938 -1.6425979 5.2055187 -2.310822 2.8089042 -2.969281 2.0058362 -1.2804794 3.7255685 -1.7509799 2.234928 -0.8735492 -0.88313615 -0.9162108 -2.3375485 -1.0118381 10.298777 9.243676 9.508805 0.21110171 -5.4149785 1.3645314 3.3226736 -1.7073989 -3.6797433 3.9657226 -2.2722971 12.709999 -6.2177196 -1.608249 -8.416711 -1.0421653 0.78384197 -2.2508285 5.4764724 -4.3347764 -0.37874645 -8.209427 1.9687641 -2.3034065 -5.850095 -9.1206 -1.8871008 5.0411515 2.3914652 1.2967898 -4.833516 -2.0630684 4.5064445 -2.5960758 -4.0842624 -2.8398168 -3.687218 10.941008 -7.5084925 3.573426 2.3533022 4.271209 7.60264 0.5421687 -2.5682657 -8.1975565 0.5414352 9.195754 -7.453832 8.204063 7.113459 1.7783695 3.732989 6.950065 0.50616753 -12.3045025 5.5044403 10.719092 3.4807017 0.7973235 -4.206199 1.4742866 6.583246 -1.8744805 -0.061871495 2.2711182 5.309556 8.843399 -5.057678 -4.9052777 7.0025253 -7.8292155 2.0300694 9.35282 -4.9502215 -11.561376 0.7071063 -2.5505958 -2.09233 4.5921726 1.6676496 1.7200613 -7.4468465 -2.4397867 -1.4851283 -11.342664 -4.1142173 1.3826034 -8.206508 14.889243 4.206115 -2.738481 -4.935932 -3.445415 -3.0499191 10.064336 -2.4985983 3.5253463 -3.9644995 1.4475307 -0.01870151 -7.560269 1.5818783 9.693291 0.36103877 -4.606157 -1.9499502 7.3949847 -1.2445968 -4.7261105 3.984421 -2.8224208 1.5821037 13.197203 -1.6771586 0.70994157 -4.428661 -5.95326 -0.86908454 0.69375765 -2.3592052 -0.9640911 0.7764335 6.5663457 -10.344575 1.8647838 2.1023264 3.1463246 6.368795 2.494642 -3.0738463 6.913801 5.659031 -0.9575104 6.8556027 2.8133686 4.7634125 6.61553 3.0782602 -0.9678795 -0.4173136 -5.945528 -1.2110947 6.126013 -15.220088 -7.302437 -6.877066 -6.693373 -1.6470118 5.731373 -7.9542522 0.63092715 -2.7188993 -0.5210058 5.8684273 4.702579 -1.2486486 -0.91793966 2.2529788 -1.0995574 2.1880486 2.5076 0.56671286 -0.876585 -11.0071745 -6.7618027 1.5103744 -3.7981925 -2.8895373 5.3287115 3.1521873 -7.4294496 0.8381136 5.4967003 6.832247 7.80939 -1.8018228 -7.308997 1.887428 6.0572534 -6.7255116 1.4153851 -9.524217 -2.2332006 -0.99088013 -8.622999 5.24206 -9.087475 -2.5290527 -4.756467 0.43017435 2.657574 7.6658664 2.9071221 -3.4295712 0.24257842 9.807088 14.644723 -7.944863 1.1930976 3.4017172 -4.8139915 -3.6990347 -11.046765 -8.963778 -6.8774843 7.153058 2.5702994 -4.2670054 3.1199014 -2.556891 4.1077685 -1.5235653 1.5009584 0.69253814 10.244271 -4.65443 3.274943 -6.0568166 1.82534 1.7437775 -1.2551775 4.335481	Azelastine hydrochloride is the hydrochloride salt of azelastine. It has a role as a platelet aggregation inhibitor, a bronchodilator agent, an anti-asthmatic drug, an anti-allergic agent, a H1-receptor antagonist and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It contains an azelastine.
17757205	4.4888697 8.404204 2.955341 -10.135236 6.9297614 -9.159946 -2.9562585 9.223224 -6.3983183 4.9215746 11.145219 -12.625294 1.5949216 -0.22713748 -1.8028932 -8.303736 -3.1401813 7.812009 -18.6865 1.3932244 -9.289156 -8.682604 -1.6738406 -18.044092 -7.68535 12.14885 -0.83014184 15.903663 -10.021049 -11.402034 -0.288912 -7.9254827 -2.111033 9.679006 11.821934 10.369151 -6.7794967 25.668545 -2.8153353 10.117402 -7.095739 -11.31391 -3.5643737 -6.210802 -18.76349 1.1909093 0.49714845 2.4802663 -1.0324613 7.1700015 14.041037 2.824716 10.705532 6.162792 10.978839 -12.066907 2.0615823 -2.8859532 -2.4080298 -7.5144796 -1.4251447 -17.050138 4.760777 18.990181 6.936239 2.4602149 1.2031509 -4.02631 8.43496 -3.7631989 -0.2370443 1.2525213 -8.908344 10.482925 -2.5287657 2.298398 -7.358047 9.087169 2.5776243 5.72586 -9.778327 -4.020035 -0.87862456 8.284788 2.0920143 -1.1469425 7.881065 8.220063 20.661263 -7.6315603 0.12418233 8.977329 10.278802 -2.333549 -2.724907 0.37048388 7.371173 -2.1660154 9.776195 11.454828 9.952538 7.698663 -6.775121 -2.2806575 -17.090038 5.8298078 2.9515696 -3.3391144 6.8873487 18.469357 -10.569369 5.834953 -15.785963 -1.7477939 6.4240303 4.5238934 -2.812226 4.638502 8.344211 13.564447 19.613571 3.7794924 -14.779286 -0.6555617 6.4378376 -29.696035 17.35133 20.38302 2.3942542 13.0522175 17.82937 -11.528797 -8.432119 8.474993 12.528997 -0.24934521 8.021708 4.7514405 24.586094 1.4524052 -10.9990835 2.5444472 0.2367789 7.585005 21.40763 -24.454184 -5.3527503 21.078762 -14.657153 2.7319982 8.060905 1.2086997 -14.869892 2.8459036 -8.985597 8.741439 10.1200285 19.547867 25.905207 -2.224487 -16.200603 5.6738434 -12.1159525 -12.175908 13.965921 -1.8848319 11.149291 15.830096 -9.43754 12.918932 11.861629 16.585545 0.011004418 1.4506817 -3.8095741 -2.5257215 27.618927 8.257211 -16.745987 -20.461123 2.7127414 2.5665958 -9.455417 -2.588613 11.692278 7.6809435 -5.893473 3.3045802 6.7422013 12.419228 8.613746 23.014368 -3.0449533 -2.5214581 -2.1589546 0.5335021 1.6856124 11.13835 5.7796535 2.2686965 -15.052946 -2.5306387 5.6861887 6.8945937 5.9270983 -8.207074 1.3922919 0.20818076 1.9889406 4.699234 -7.8896837 -2.956558 4.8995876 -13.424189 -1.983165 0.5674504 -10.359792 1.1416155 18.062277 -4.0642967 -5.2834907 9.506538 -9.652512 6.7796507 -27.74885 -0.60487956 -8.603832 1.1523798 -7.4495006 9.575863 3.569879 6.5183773 -9.668394 -9.894681 3.571505 1.5695848 20.008642 -0.16289762 -9.196919 1.3103341 0.4094352 -2.3615084 5.3490977 -6.3237123 7.618344 2.5951471 3.4387832 -2.743497 -4.4049377 10.269562 7.665628 1.7143359 0.57059526 1.1280648 1.5653868 -2.5331697 8.755213 -13.472086 -9.453391 -7.6861234 5.0770197 -9.820432 0.39766905 -8.842511 14.221963 -1.052931 1.1751397 -10.12229 10.994751 -6.865519 -9.139368 -2.8874776 7.6520267 2.991931 6.8629837 19.20306 -6.294532 -11.559542 9.304467 -6.247735 -4.5127397 -4.6524363 -6.870995 -4.0830674 13.900566 4.2963843 5.037288 -3.6363573 8.923847 5.183592 15.174585 4.7639503 10.926579 -3.4920025 9.424303 -13.592697 2.5204158 3.593784 8.475674 10.582771	1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 8-carboxyoctanoyl respectively. It has a role as a PPARgamma agonist. It derives from a nonanedioic acid. It is a conjugate acid of a 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine(1-).
4255608	-3.2132592 6.2095885 -0.74901325 -4.0946703 1.9070947 -8.728492 -5.271373 4.0457807 -5.6909966 1.5866525 3.8079433 -4.581106 2.3098128 4.3573694 3.7873106 -2.9713655 2.2676346 2.0887632 -8.553849 5.5507927 -6.622671 -3.0105448 -0.6734693 -7.4275355 0.33973798 -0.48404726 0.5239557 5.6944675 -3.4715688 -5.813779 -3.458205 -3.4309204 3.4098244 1.8279576 -0.3861584 5.340411 2.931037 4.006938 -0.58436686 4.8769174 -3.22908 1.3308402 2.629156 -2.9639778 -5.8251815 -2.837572 6.170181 -0.7554705 -2.4455452 4.3490868 6.78172 2.1719022 3.3373168 3.8769455 -0.5596163 -2.883526 -1.4291614 -4.8669486 -4.728185 -0.379688 -2.006108 -0.039020255 1.5434186 2.0571716 -3.4413826 4.9000874 -2.0624468 0.16894317 -0.4389306 2.2856019 -0.81587327 5.5804424 -3.4581769 0.4999277 -2.36514 -0.663496 -4.1747384 3.2623625 2.97674 8.6191025 0.6245501 -3.124133 1.0672307 2.1386318 -1.7362766 -1.5604448 2.9915714 -1.0336403 5.5300136 -0.465591 -0.3686533 -3.8274207 -0.9971256 2.8731828 0.5028976 1.2313645 -1.3235279 -0.15192637 -9.812722 -0.96566266 -2.7985034 -1.2229748 -6.2018127 -5.048374 4.0445833 -1.195144 1.4736981 -5.1492777 1.0216722 2.83547 -1.825637 -7.348743 -6.359633 -1.2539947 5.085509 -5.0253468 6.6225996 3.101617 1.2544 6.916858 1.4491968 -1.193992 -6.492489 -0.6031625 9.031243 -7.4256825 5.4070754 8.053292 2.1007054 2.140314 9.966345 0.51501834 -8.276804 4.480687 7.309428 2.2394698 -4.0642056 -7.6292224 4.5385294 4.851871 -3.042234 0.041339654 0.974522 6.8046184 12.775657 -8.592788 -0.4778582 1.2343575 -7.746588 3.4181995 9.643577 -4.9446983 -13.023059 1.6596951 -2.1583261 -0.3041179 5.953909 -0.064686954 4.0591326 -8.492906 -4.3148084 0.6320929 -4.132298 -6.2217827 4.690249 -5.8028436 11.3882265 3.5919788 -3.3008606 -2.502865 -2.8838363 -0.015203938 6.6164074 -0.68830913 3.5715077 -4.9667683 7.184078 2.222817 -8.609067 -5.92733 12.091234 -1.8047702 -5.5252895 0.7498574 7.13213 1.3821126 -8.106009 3.7691453 -1.6973126 1.2914017 10.827701 0.24303785 0.41503364 -4.669596 -6.3581214 -0.45108426 4.137882 1.5434407 -1.1586132 -2.8356574 -1.4825377 -11.400114 2.736302 2.5333931 -0.7923884 0.19131012 3.4023006 -0.50389206 7.3189206 5.1958303 -0.5624197 7.715989 2.06106 0.07087021 6.9817643 1.5808014 -7.5314455 1.7285109 0.6129863 -3.6952708 1.6505566 -5.117849 -6.3770804 -1.6734253 -10.371646 1.6145136 4.482793 -1.1521726 -0.76934075 -1.8018851 1.1708143 7.4069185 -0.15189558 -2.2043266 -1.7858219 -0.015547968 -0.533186 0.041958127 0.610885 0.6687703 2.3834622 -4.6255455 -3.705091 -0.6807908 0.33372408 -5.142853 2.041651 -0.4580799 -5.4135857 4.367706 4.181841 7.073952 1.6113153 -0.6502878 -6.5139637 -0.17630431 6.843372 -6.1408744 1.5877998 -6.196655 -0.7699396 -4.6556983 -6.172847 2.5173125 -6.184101 -1.6503716 -0.26242918 1.8225223 2.33559 1.8386023 1.1242247 -0.6439484 2.334283 10.677754 11.560533 -4.75784 2.9023685 4.7238884 -2.4825335 -2.4360616 -7.07089 -7.0657754 -5.467092 7.13051 5.351399 -3.7002807 5.6257033 0.18160683 6.203765 -2.1850684 6.7531133 0.626226 6.846462 -3.664153 1.0589539 -3.244988 1.9290398 0.5099734 2.8529391 4.434492	N-(indole-3-acetyl)phenylalanine is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of phenylalanine. It has a role as a plant metabolite. It is an indoleacetic acid amide conjugate and a phenylalanine derivative. It derives from an indole-3-acetic acid.
122164822	0.06673086 1.345241 -0.5858684 0.09927553 -1.1305269 -0.6587146 -0.33989578 0.4097376 -0.01934667 1.2767856 0.8664377 -0.92469615 0.12374576 0.93609345 -0.22258759 -0.79602224 0.8361751 -0.18569668 -2.2680097 1.0463096 -0.6972935 -1.0640494 -1.4031944 0.10947856 -0.8644436 0.36122254 -0.5904057 0.46265075 -0.40441415 -0.88544047 -0.63580185 -0.52275366 0.5732904 1.6349103 1.0412023 0.6023344 -0.42195395 1.2752036 0.45062062 0.8092872 -0.7034773 -0.4734267 -0.17737971 -0.2856336 -0.61797875 0.801745 0.7645132 -0.8275647 -1.4419602 -0.69444394 1.1660866 -0.42331633 1.2647287 0.93102175 0.9658659 1.4791338 -0.44445202 0.31017464 -0.7420222 -0.37463924 1.2746708 -0.9845701 -0.04961572 1.0141885 -0.91106576 0.22393861 0.5630814 0.93181956 -0.42846525 0.7381405 0.48436126 0.32068262 -1.5493296 -0.31575003 0.24138893 -0.9433922 -0.3338588 -0.061344832 1.4672161 1.0668461 0.114441335 -1.1452354 -0.5413257 1.0970901 -0.36538738 -0.9494834 0.79474634 0.97509336 1.0236119 0.07164062 -0.46710107 0.10157397 -0.25741914 0.11125228 -1.3233505 0.7098068 1.1649026 -0.35795787 -0.35501826 -0.15881307 1.293602 -0.8140882 -1.9919462 -0.04407926 0.3029597 -0.15109909 0.01491566 0.74806505 0.1798773 1.0130043 -1.0211751 0.22893059 0.33222273 -0.29350108 0.7414069 0.29426402 -0.38891727 -0.6310191 0.2768565 0.7768884 0.8073056 -0.6377694 -1.8133677 -0.65502983 -0.0017763674 -0.45706543 1.5592873 0.22612381 -0.39767432 1.1263003 0.17184839 0.018167071 -1.5097628 0.3543757 1.9637936 0.052042723 1.8890082 -0.23185064 1.8282385 0.7515024 -0.28865778 -0.0046967557 0.28070086 0.50542474 1.264838 -0.9265239 -1.0788157 1.5174406 -0.7875309 -0.21455657 0.27249467 -0.19280933 -2.0071447 -0.18096633 0.05914922 -0.085201055 1.9424379 0.46238074 0.8079371 -0.18303154 -0.16057226 0.56259173 -1.4416839 0.09688808 0.4034252 -1.0683813 2.0042303 0.93615264 -1.2074292 -0.35220963 0.44235694 0.6517331 1.2141379 -0.63537514 0.18001488 0.06861396 1.8524024 0.99807584 0.38576758 0.34581408 -0.69798446 -0.04361607 -1.305569 -0.682589 0.7020962 0.04240088 -1.2220343 0.7166934 1.0829179 -0.40586567 1.9890224 1.640122 0.4580954 -0.16848446 -0.5102477 1.0218947 1.6716275 -0.271827 0.23363122 0.09109486 -0.94309765 -1.0600673 1.1676397 1.6727501 -0.055932093 0.18419617 0.6263022 0.054814793 1.1020119 1.4372915 -0.34937263 1.4566013 0.506701 -0.025261 1.1418979 -0.18856914 -0.49906605 0.37669694 0.42241418 0.15382129 0.026978299 -1.4230592 -0.22244486 1.2105322 -1.1145439 -1.5039257 0.2068992 -0.8735192 0.34435612 -0.53976583 0.42642957 0.7717006 0.407233 0.45549136 0.5492191 0.55536884 0.018126637 0.06878203 -0.5440852 -0.578023 0.1438281 -0.752104 -1.3217407 0.40152183 -0.2544699 -1.063474 0.5191766 0.7647432 -0.7547244 -0.48914447 0.7042778 0.63429517 0.121374756 1.6396105 0.31071088 0.20714322 0.52265114 -1.0413718 0.63011813 -0.15711883 0.017426267 -0.37079614 -0.21035513 0.3083795 0.041944608 -0.93409556 0.68239343 0.14779902 1.1600778 -0.061202757 0.5581745 0.7165328 0.61776346 0.93659806 1.1066352 -0.14088729 0.7054265 0.5728563 -0.41895163 -0.33184552 -0.62291604 -0.7405273 -1.0247264 0.15265906 1.3755008 -1.2920817 -0.48053822 0.17424674 0.61540854 0.64658123 1.7661066 -1.2876471 1.7728404 -0.77947056 0.21404056 -1.1734204 -0.114291094 0.7901469 1.7758155 0.106398195	Nickel ferrite is a mixed metal oxide with formula Fe2NiO4. It is a mixed metal oxide, an iron coordination entity and a nickel coordination entity. It contains an iron(3+).
126456485	10.046797 25.55253 5.821971 -10.459229 5.0280185 -28.000977 -7.243763 16.760174 -1.6637646 18.973534 24.505713 -17.664196 4.5598183 9.720235 7.490045 -11.695142 12.728216 3.822491 -41.423565 16.46068 -19.326965 -19.836248 -18.940748 -22.940462 -20.554502 10.187908 7.9827433 27.025017 -11.274741 -18.70968 -1.0654825 -3.282126 1.063124 18.86752 29.264431 13.19672 4.5362477 24.050684 1.353812 7.043583 -10.188045 -4.52053 -5.866056 -8.871183 -24.166298 3.459526 6.9333243 0.70743614 -5.000279 10.8250675 25.73595 3.8501663 15.844557 15.22468 18.661974 -8.9087105 0.15438128 0.003718216 -6.5721016 -16.358963 5.0222383 -17.295965 9.743499 24.49874 -3.355388 0.4038296 7.294883 1.9714612 9.913903 -3.4627821 5.1343393 6.624176 -24.897892 9.879708 -1.8661792 4.713034 -21.75984 15.444051 8.857174 9.385395 -11.445418 -8.650747 0.78975844 17.31431 3.349692 -3.3937821 8.964055 5.3166714 23.447504 -15.838288 -2.1652927 1.1407965 13.968184 2.874335 -8.048988 -1.3306925 13.767299 -2.8924017 5.95044 5.649993 13.171942 9.363934 -15.888497 -3.0456095 -5.9991884 2.2113688 0.9254848 -0.18946855 11.16168 26.237783 -20.472681 -3.5064569 -20.920038 -6.98441 12.387107 -1.6267956 -8.785001 8.344973 17.390347 20.69829 26.647688 -1.9388118 -20.42381 0.020586045 17.788303 -34.83362 34.85484 23.59614 -7.4338174 27.83095 19.928665 -4.575025 -21.472052 21.768728 32.223026 -3.537811 9.821355 0.02610258 35.468113 20.461739 -2.6694233 -4.5936923 6.9731503 19.930609 32.818832 -34.450314 -10.547964 32.4181 -28.80611 2.398192 14.275767 -1.0920594 -30.127108 5.9386735 -7.8774567 5.70377 18.659958 26.499807 34.235886 -14.586988 -22.84624 6.610836 -21.96062 -13.226788 15.564501 -10.428771 31.396011 20.518404 -18.434978 1.2900314 6.2932124 18.400902 11.606224 -3.052388 0.21847121 -3.8650293 32.94409 11.164757 -6.985773 -7.22759 3.6431541 -1.6508546 -11.403244 -2.3356223 20.185457 3.8760145 -6.062787 -5.6245513 4.0518155 2.6910162 17.195715 19.767706 5.159994 -7.181726 -1.6603059 12.794743 8.87777 -1.2276146 2.153948 0.3617574 -7.689306 -8.994626 13.84746 15.062259 4.4641657 -0.9497417 3.610761 -7.7177315 14.762496 10.621585 1.9453762 7.465097 6.869605 -3.4016647 5.49188 8.50879 -5.299726 2.607837 17.271362 -4.089144 -5.9083886 0.1953663 -13.297082 11.008485 -27.256569 -5.1543355 -11.438767 1.0038759 -1.2887073 1.992848 3.4838603 14.071569 -7.3039694 -9.038301 0.52102476 0.9315239 23.083002 -7.629476 -8.995037 -11.036441 2.933674 -0.9606116 -0.40566897 -7.5457087 11.096638 2.1300745 -0.81860566 -8.442501 -7.025414 7.5182652 20.226255 9.258391 4.6344905 1.8710475 -0.15043913 3.6819427 12.128761 -22.163013 -11.767474 -7.9157376 0.10771114 -14.182905 -8.127884 -5.733162 7.2759404 -1.4483572 15.334472 0.28097865 14.797688 -8.668949 -4.2133822 3.9113915 13.3930025 -0.17974743 19.23745 14.990812 -4.410091 -10.88413 5.2174554 -1.6392505 -5.074223 -0.0543752 -11.336325 2.0450401 16.682318 -3.9578443 1.4876823 -9.274722 14.294185 1.042415 17.751265 -2.6254566 16.72506 -5.687758 5.1813416 -17.242039 -0.12293084 10.021731 8.118945 9.325663	11-oxo-ETE-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 11-oxo-ETE. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA, an oxo-fatty acyl-CoA and an enone. It derives from an 11-oxo-ETE. It is a conjugate acid of an 11-oxo-ETE-CoA(4-).
6971072	1.1025486 1.6797737 1.8102827 -3.1510096 -1.1565547 -4.9921966 -0.523547 1.579596 -1.7730985 1.9444959 2.2476954 -2.5906873 -0.6632008 -2.2378461 -1.9182423 -2.492297 -1.5361545 -0.2550122 -2.3555682 1.6071646 -4.8522143 -3.8196757 -2.2175655 -3.525689 -0.34891266 1.7294741 2.2803142 2.533283 -0.38008368 -3.3682256 -1.7965521 -4.956696 -0.81108 2.6070418 2.180182 1.1918299 -0.5198525 3.5567167 0.36587504 4.8432837 -2.5190945 -2.085636 0.23557481 0.4856876 -2.8323786 1.4702395 0.27929273 0.1311231 -1.756594 1.9492673 4.363346 0.7100191 2.6338038 2.2858539 1.8022884 -0.53088254 2.4772427 -1.1473681 -1.4403375 -0.34412423 1.3362478 -1.62123 1.0717324 1.1436267 -1.3626605 1.2313331 2.1411846 -0.29020324 1.718931 -0.94673 1.1775888 2.0066407 -2.8499906 -1.0190464 -3.220915 -0.57892174 -1.8677559 -0.51610655 -0.617248 2.1257527 -2.3566303 -3.6185937 -1.5351533 1.3431559 1.870976 -2.3192964 0.0646878 3.2727082 -0.55583936 1.9010391 -0.9016374 1.988128 -1.2301881 1.2784499 -2.5453482 1.5751255 0.31469062 -0.41426888 -0.9881625 -1.0720903 1.8828095 -0.07542214 -1.6635426 -2.764742 -2.6875691 -1.086829 -0.9576927 -1.3932632 -0.095350504 1.4478718 -2.090603 -1.0911399 -2.9024434 1.1166768 1.9701451 -0.4618355 2.087559 0.16286522 1.7491953 1.037532 3.6148398 -1.3721204 -2.531894 -1.7570604 -0.7486844 -2.1459394 3.0963597 4.0671835 -0.229245 -0.37917006 3.1541605 -0.8156428 -2.1817555 1.279083 0.93611234 -0.005311176 0.526553 -1.1693037 6.2899113 -0.73679316 -0.8137746 -0.83900285 0.15848897 3.9003212 3.9997196 -3.4051266 1.3240787 2.5352025 0.11736145 0.94608206 0.33160916 1.2054886 -3.856685 -1.5637007 0.6397513 0.64979523 3.8831992 1.7911577 2.184583 0.343505 -4.7698593 1.6261827 -0.39206046 -3.142701 0.7067559 -4.776462 2.6118855 1.2920947 -2.836729 2.3887005 -0.30589598 2.1191745 1.6826267 0.48681977 0.63434494 -0.36344725 3.644015 2.356648 -0.24593452 -4.813188 3.305952 0.072355814 -1.75098 0.75249314 1.1535342 -0.6650669 -2.847224 1.7072948 2.155278 3.5060682 4.417843 5.5033765 -0.5502907 0.04519251 -4.2180853 1.2467675 1.399435 1.7799389 1.0378618 -1.2842875 -4.0701017 -0.37585604 1.4441925 3.2682393 -0.27093926 -0.63430464 1.806674 1.2678412 2.1264653 2.7155657 -0.5405386 -0.6196787 -0.19756053 -0.40177703 1.4245473 -1.4050446 -3.3692412 -2.1797826 1.3913195 0.69244814 0.18976748 2.0982735 -1.3480434 2.2562628 -4.462074 -0.5551729 0.09086832 0.82211685 -3.4401758 1.4062456 -0.43500987 1.7966366 -2.5680645 -1.2239163 3.0456905 -0.05967152 3.27981 -1.1554867 -0.25458512 0.899722 2.6643462 0.7189683 -0.59785175 -1.7168578 2.473486 -1.8991306 -1.2744509 2.155507 -2.9909334 0.027957678 3.8853316 1.5064334 -1.0160222 1.4759895 -0.6339196 0.22433457 3.1855383 -2.9077482 1.1701077 -0.950585 2.0680466 -2.6794643 1.9042188 -1.399393 0.71431243 2.2505016 0.45858616 -0.26905167 3.5680504 -0.99848247 -1.8447049 1.3199637 3.7736566 3.2432256 2.9952376 -0.39196098 1.5802474 -1.3364418 -2.6600218 -1.7198336 -1.8101808 0.20402557 -1.2310776 -1.3131487 3.1100287 0.0045896135 0.84508884 -0.13446613 1.0325717 -1.5072706 6.3259 1.3011984 1.6019357 -2.8491526 -0.7802987 -4.183495 -0.9783577 0.30922705 3.6723335 1.6892033	Isoglutamate(1-) is a beta-amino-acid anion that is the conjugate base of isoglutamic acid, obtained by deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an isoglutamic acid.
90658957	-0.13441676 1.4202374 2.0880365 -4.11022 1.3080416 -6.9555616 -1.4576638 1.3528676 -4.8653874 5.7157164 4.5642776 -5.440284 1.9533 -2.8150573 0.47560143 -3.1153996 -1.0880331 -1.2929015 -6.366763 3.808041 -7.0190077 -4.7942758 -5.4987626 -9.978961 -0.9534708 6.3952136 3.9841266 5.949724 -4.4273233 -7.0221357 -4.066034 -4.7094245 -0.12881748 7.225209 3.564794 3.3054955 -4.143525 7.349859 1.8075372 8.483835 -2.2983844 -4.9139905 0.40747747 4.5086036 -6.648025 -0.078114726 2.2577324 -0.25459757 -2.9379356 4.383429 6.354079 0.4979636 4.7115107 4.9264083 6.1565466 -2.4696782 2.8535142 0.61588645 -1.1246741 -1.7340914 -0.22903955 -6.0148015 2.6861408 6.0827036 -3.032221 1.1480107 0.53311557 -0.15248604 -1.497406 0.93232954 2.343258 3.6832948 -5.2507668 -0.18348996 -3.5907185 -1.0898019 -5.0982103 -2.5408762 -0.7687782 2.4507208 -5.1559896 -3.3125904 -2.1312492 5.1022577 2.438135 -3.1047356 -0.7986442 3.9025202 0.95208174 1.2131667 -1.3034697 4.501147 0.46837115 4.147169 -1.9038169 -1.0200377 0.26322195 -2.2783692 -0.19655323 1.7047564 1.6534224 3.8649244 -2.383745 -1.584516 -1.5221449 -1.2536478 -0.30726868 -0.21439452 0.2013654 6.0579505 -4.237425 -1.4518294 -6.462829 0.9187976 -0.13631463 -2.5189242 1.2620766 0.82906204 3.1282895 4.4954176 4.372498 -0.032378376 -2.4111357 -2.1558027 2.5829787 -5.4534044 7.632178 5.4099855 -0.8099772 3.0943046 6.7374735 -0.93836176 -3.124245 5.555676 1.3395007 -1.7026634 -1.033549 -0.9829563 8.920197 1.4438612 -2.113032 -1.1757032 3.0579007 7.848801 9.748518 -5.624111 -0.29077765 5.6122723 -5.496621 2.048664 0.9123367 0.6667243 -4.241647 0.49943355 -0.61660147 -0.77068985 2.71186 4.7498703 6.380591 -2.615768 -9.957682 2.3749313 -2.344837 -5.404572 3.446757 -4.9450126 5.4377027 5.1126256 -5.1350565 2.4268486 -2.1357696 3.6103287 0.8806839 0.21577007 1.417806 -1.8793722 10.006679 5.4000497 -5.290082 -8.831953 6.193468 -0.12909856 -2.387121 0.6246374 4.346545 2.229547 -5.279529 -1.782198 3.611088 5.3226414 6.2080708 6.7763453 -0.020079799 -2.9355102 -6.9212813 2.5626633 0.042562217 2.4672608 3.9796376 -2.070725 -5.8528485 -4.309933 2.4404137 4.2267666 -2.0883563 -2.2022333 2.3828526 0.5906538 3.6368783 1.4590914 -2.442298 1.2797679 1.6318761 -2.0209293 3.933752 2.9018934 -6.6750402 -0.95133054 3.0240004 -0.3605683 -0.093949184 4.844626 -2.1114328 2.8287246 -10.522348 1.1224529 -0.45121965 0.41523284 -4.9293227 3.7399848 0.22690763 2.9594004 -5.3135366 -3.7302396 2.1917162 1.0715693 4.686756 -1.143894 -0.06864119 1.0244316 5.4510336 0.11579698 1.0745722 -2.7979786 1.1570342 -3.073337 2.180952 -2.0450895 -4.5636272 4.078819 6.529169 2.760181 -0.62450975 2.2308624 -1.7483947 0.46212173 6.9845963 -7.6182404 -0.054205626 -2.0608075 3.5285678 -5.6337867 -3.330865 -4.4247828 0.87973297 2.065082 5.3078184 2.1007943 9.153008 -1.2166498 -3.5000074 -0.66952527 6.437902 8.184131 5.723663 -1.5196152 0.13947101 -0.7902333 -1.8803189 -4.4050913 -4.3828034 -0.9353236 -3.5101786 -0.038261503 6.9690285 1.0909054 1.4074214 1.2314318 4.9977584 0.6070105 10.772406 1.1992143 3.9415329 -2.28563 0.71949327 -5.440395 1.4731662 2.2210894 6.63925 1.0214175	(E)-1-(glycyl-L-cystein-S-yl)-omega-(methylthio)alkylhydroximate zwitterion is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of any (E)-1-(glycyl-L-cystein-S-yl)-omega-(methylthio)alkylhydroximate; major species at pH 7.3.
54046440	1.8972956 12.059355 0.6121894 -1.7055099 4.5624533 -15.402927 -5.426141 8.348486 7.0171676 5.8759933 5.385548 -10.0242605 -3.5003147 8.867874 3.6946735 -2.1308413 3.641584 -1.6688474 -19.94463 7.6278863 -8.089472 -7.7124715 -12.872395 -3.9341333 -8.367077 1.020377 -2.6560028 7.139455 -0.121778846 -7.8254576 2.545577 2.0391846 3.028347 4.546018 12.093187 0.16469659 0.3449365 8.842513 3.6857584 -3.1180277 -7.062232 2.9884362 -2.8610759 -2.520793 -8.28856 -1.0040708 2.4627192 1.692865 0.5679725 6.7695427 8.010266 -2.5209785 5.1482573 5.2067237 7.671847 -2.5208347 -0.7125389 -2.1879857 -5.8376546 -6.5207286 0.3865353 -4.662475 5.1139216 5.7142367 -6.0148683 0.9200889 1.5479006 1.9886341 1.8923061 3.027038 -0.1385513 2.182979 -9.642426 2.726732 -1.187705 1.5298147 -9.920934 8.755407 2.5232754 5.521571 -3.2835677 -4.4641013 0.4716213 5.726303 -0.29996228 -0.056196578 8.030612 2.6705287 7.5890884 -7.3348875 -3.1839345 -3.2511327 1.9996558 -0.53168404 -3.5385678 -1.4800594 6.4830823 -1.6892128 0.7547919 -1.4559263 3.6564186 1.2757969 -9.141943 0.0941914 2.8312662 -1.6636741 4.431228 -1.8493059 2.7159936 8.679488 -6.6535296 -0.14419574 -2.866046 -2.917439 11.064805 -3.3199801 0.2358371 1.9756937 10.482264 6.5739813 9.316221 -1.2611921 -15.876348 -0.22167772 7.5346093 -10.055902 17.336079 6.642456 -2.7982993 8.6692095 4.417277 2.5482516 -9.369903 11.877548 17.874348 2.6314216 4.154327 -1.7637596 12.552517 10.685422 1.1702838 -2.4692016 2.989514 6.8285847 14.310254 -8.115053 -4.903975 15.002986 -13.810681 2.0146096 10.839463 0.83626795 -13.906119 0.021824881 -3.6927724 4.2066894 13.6358595 9.842899 12.135634 -5.7816825 -6.554257 -1.011338 -12.620961 -4.1131377 2.5666733 -8.397452 21.329256 5.554573 -5.061597 -1.713658 3.7271569 1.2712269 9.9211 -5.1586866 2.1418571 -2.1690838 7.3979836 1.673886 2.382571 0.99760413 -1.3753 -0.8952186 -2.1360605 -4.649395 9.766996 -1.3784146 -0.45766217 -3.4361405 0.3022248 -3.9229898 11.987427 2.2045588 1.0304147 -1.1844705 -3.325869 3.0794804 -1.1319889 -3.6094306 -1.63223 -1.5090932 -1.065249 -5.5571256 6.974645 8.570115 3.7954757 2.819467 1.7721355 -4.0318804 6.21776 8.131504 2.2908888 2.9041755 -0.85961187 5.1144733 -0.6101299 8.613093 1.1364273 4.9206142 3.5326717 -2.6232002 -1.683458 -11.875961 -4.749797 3.8334033 -6.995675 -7.221477 -3.4219816 -2.9398339 2.864635 -3.4989262 -0.41331106 6.2774744 -1.4382113 -0.52228725 -1.7745898 2.9277318 9.739876 -1.164564 -2.766256 -3.334167 0.8979975 -4.096657 -3.8087058 -0.1169128 5.854142 -1.5795778 0.32248804 -4.7508693 -1.0453864 -3.4077134 5.590624 4.5100336 2.0047429 -0.36036813 0.83277214 6.7741523 -1.2791742 -13.886478 -3.2451944 -2.101289 -4.2867017 -4.02366 0.22960594 2.2613888 1.9340916 -3.329184 2.250658 2.5080671 0.8086227 -0.20221719 0.3652564 4.9116783 5.791142 -1.984849 13.496577 2.7174447 1.4378669 -7.188752 -0.38201174 2.7187972 2.1135864 -5.9760203 -1.5903091 0.049724504 3.7655928 -9.180037 0.38211226 -5.4858575 2.9274888 -4.943326 5.8088093 -2.8343945 8.484954 -3.5771728 1.4808015 -7.946187 -2.2962236 1.7006577 0.7472898 3.5207257	3'-glycyl-AMP is a glycinyl ester obtained by formal condensation of the carboxy group of glycinne with the 3'-hydroxy group of AMP. It has a role as a bacterial metabolite and a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a glycinyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
24951610	0.9619254 9.907732 -6.198035 -5.1047435 -1.0119858 -4.9227843 -11.180017 3.4536967 -4.7988653 1.9113601 6.982165 -8.604097 0.8935355 12.56707 2.0918756 -0.80299073 5.5476384 3.9172566 -8.762744 7.403248 -7.004827 0.2767539 -3.5333107 -9.697906 -2.7452579 -1.3013949 -1.4975578 11.217591 -5.079801 -3.8067513 1.377109 1.3971918 5.431892 7.186535 1.142635 3.7893362 2.6189108 1.617173 -0.34288564 -2.4199033 -3.3316686 2.6576772 2.242558 -3.003989 -0.7572197 -3.7528844 10.147625 -9.304815 0.17747907 -0.39928174 7.1205063 -0.76031965 5.0775228 3.199139 -3.8354213 1.8792417 -2.5436077 -4.235564 -7.5979004 -3.04197 0.40930963 -1.234289 -1.7891486 5.590299 -3.4629679 1.2111225 -0.86363596 2.4598327 -1.7987015 3.4317503 0.8647344 4.8398304 -4.1696515 -3.4422863 -2.9284708 -2.4893432 -7.2896867 10.219584 12.411275 11.167697 -0.603136 -7.230896 1.5489645 5.4049935 1.5881128 -3.4592028 0.94918084 -2.3318007 15.844167 -7.257458 -6.2210917 -8.08551 -3.5337267 2.318291 -3.325177 5.115738 -2.3553793 -1.7113549 -6.4381404 2.1912615 -1.0809935 -10.326871 -9.280885 -4.653202 6.308626 0.84057105 -1.2609098 -7.050176 -2.5600603 7.8972983 -3.7701347 -5.5659666 -5.5879827 -2.7682588 10.285495 -6.405213 2.7382858 3.2550354 3.7922583 8.019865 3.2279577 -5.434942 -7.7374434 0.21342672 12.479766 -10.311466 15.072622 7.7124615 1.1751825 6.1224513 6.3292713 -0.44289806 -14.950833 6.33518 13.519136 3.3777473 0.74124306 -4.1653247 3.0123246 9.070765 -3.8109846 -1.4945369 1.0814731 6.4123726 9.360364 -7.4195437 -6.080285 6.7786293 -9.218356 2.5441468 9.511151 -4.3552995 -11.097012 0.14937226 -3.082474 -3.116639 5.995111 0.6686117 2.371622 -10.29195 -2.4835405 -2.040156 -14.128438 -3.1114912 3.4491003 -10.619207 15.114213 5.492565 -2.5004728 -6.002359 -3.9561136 -4.5738096 10.861645 -3.1578557 4.8717856 -4.4421387 1.0601277 3.1666334 -5.212665 3.3127189 8.025082 0.0630913 -4.451622 -2.6920257 8.182513 -2.5423968 -6.160743 6.064611 -2.9680371 0.7027609 14.448676 -2.9311655 3.9570527 -3.0456176 -7.64836 -3.7559552 2.0617294 -3.7901483 -0.4795822 -1.3320612 7.235925 -10.840039 3.3697805 3.5170047 1.247329 7.3041224 1.5089298 -2.8380678 7.064721 6.1531224 2.0382814 8.280889 4.6641703 7.092703 9.537772 3.6464143 -0.17148507 0.88090146 -6.2827854 -0.15042546 9.077857 -14.951839 -9.639459 -7.760741 -9.134464 -1.6208236 9.052625 -8.270612 0.8764474 -5.082265 -1.8202953 8.885293 3.7994654 -5.0302505 -0.44324777 4.106501 -3.5224175 2.3372889 3.5861502 -0.36405137 2.3266277 -13.184238 -9.881296 0.24476491 -3.310542 -2.8735735 8.582558 3.3521793 -6.4416447 1.9047062 7.1325107 8.473273 9.955253 -1.3330595 -8.947469 2.441465 7.381434 -7.295543 2.1534388 -10.173535 -4.6844463 -4.533545 -9.088749 7.447437 -10.377447 -2.5181909 -4.870777 2.4367518 3.0281892 6.256943 0.90466386 -0.8539175 2.0684676 10.9349985 15.054692 -10.321094 2.4512315 3.010586 -5.454637 -1.7287469 -12.380482 -7.94372 -7.8582153 8.4546585 5.507709 -6.3889766 3.3669572 -1.0871296 3.0526116 -3.6146255 2.7769685 -1.8834178 11.289676 -5.38647 2.5586364 -8.650397 1.6793206 1.1140258 0.123852566 4.217382	2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide is an aromatic amide obtained by formal condensation of the amino group of 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid with the primary amino group of 4-(piperazin-1-yl)pyridin-3-amine. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is an aromatic amide, an aminopyridine, a N-arylpiperazine, a member of 1,3-thiazoles, an aromatic ether, a gamma-lactam and a member of isoindoles.
44123292	-0.35213313 11.743305 0.2939424 0.48664087 1.4521599 -19.310505 1.8338686 7.4047527 12.774264 3.5603628 5.1032 -6.5453463 -6.080093 11.772807 2.3450327 -4.5436807 4.63973 -3.048131 -23.785776 11.054375 -11.128057 -16.177633 -12.268609 -4.3764496 -9.863961 0.65322757 0.087779574 9.015188 -2.092058 -9.984037 -0.12796725 -2.6920981 4.132374 8.8741045 16.281527 3.684451 0.8195488 8.286936 -1.4550213 -1.2553028 -7.855061 6.9120574 -1.1338184 -5.405569 -8.032908 -0.541493 3.893012 2.963233 -1.1612066 8.9842825 15.057624 -3.8990319 9.291748 5.0485764 13.399788 -3.9647207 -4.5600643 -0.17625618 -8.548984 -2.6809754 4.7008104 -4.0914617 3.4489508 5.782695 -5.988478 3.0641158 5.886393 5.7481136 4.5219646 -4.992937 2.390406 5.550959 -13.98372 4.261892 -1.0794373 -3.8843715 -17.571718 9.932197 3.5740852 5.5511775 -7.958083 -10.444827 -1.329029 2.128025 0.7301037 -3.2561486 11.672353 4.8902164 10.1517 -6.054651 -3.096135 -0.49975365 2.79384 3.889145 -7.9296455 0.342278 11.541721 -0.1431362 2.789774 -2.7120016 6.933033 1.7097603 -14.694403 -1.6981008 6.4175644 -0.870554 1.2313352 -4.1764817 1.9955356 11.228681 -11.393827 -2.4806833 -2.426151 -1.1671691 15.879953 -3.5142677 -0.81902534 -0.6047869 11.80004 7.5233507 11.339805 -0.8502111 -17.809086 -4.006334 10.242556 -18.49902 21.269096 11.306254 -4.4329486 13.509109 5.239827 4.8879223 -16.407602 15.311818 23.792988 3.586408 10.266556 -0.23884201 16.733912 16.465929 -0.1048892 -4.1156354 0.5022121 7.709468 22.674809 -7.9502234 -3.0948572 19.835314 -13.195575 -0.4422313 10.96243 3.6312962 -20.539919 0.26474434 0.22347848 3.3378248 17.660229 10.421283 15.061888 -7.9260316 -12.628868 2.5999417 -16.78021 -3.3139172 6.271344 -8.850285 25.475418 8.003678 -15.665674 -2.8750486 8.439863 10.648429 9.710473 -4.5987053 -2.3521929 -5.005942 16.090033 9.564402 4.3969545 2.5990112 -6.341347 1.6662986 -9.885298 -1.9976676 3.0395696 -5.7225943 -0.5314135 -3.3600085 2.9617913 -4.314688 9.494771 7.096084 5.0518517 2.066749 -3.576486 5.1359754 4.8053703 -3.3081362 -4.525446 1.1190608 -6.2317004 -8.569054 6.3584948 14.492181 6.967007 5.5691166 1.4495411 -3.2370763 6.0041604 8.854365 3.469719 -1.3618402 -4.2181573 1.7360048 -3.7727618 6.4719553 -0.72922564 3.5073502 6.1688333 -3.4727764 -3.5882356 -8.085465 -5.379237 5.0569286 -6.397977 -10.334044 -6.8096466 -1.7548621 1.5445544 -1.9980841 -0.28208774 6.3048005 2.181225 1.0383687 -3.9300454 -2.0739377 10.719365 -2.7812986 -7.5374184 -5.9157457 1.4009198 -4.5048876 -5.003045 -4.882718 9.141539 -1.0206324 3.945531 -3.8456168 -1.6446168 -3.5206103 8.0808525 5.431575 -0.6177923 4.406902 1.6518029 9.474415 0.9893082 -14.2224245 -4.5022883 2.1269772 -4.2744875 -3.6240141 -2.194521 -1.1478249 0.8899216 -4.3526864 2.8878865 3.3964136 6.5277386 -2.2819686 3.0321393 1.49778 5.3650017 -1.2910918 14.906063 9.864457 1.5618241 -8.50234 3.6154528 5.8275266 -0.24372917 -7.7052407 -4.3875933 2.880157 8.762461 -10.6158 -4.377763 -6.703315 9.410379 1.4809788 4.3548627 -5.312036 16.86436 -6.137094 3.274661 -12.6353855 -5.2507544 -1.020281 4.393467 6.9963965	UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose(2-) is dianion of UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose.
21119819	-0.021307215 5.2697005 2.911807 -1.7588863 -1.3581531 -10.3996935 -0.26523203 0.9157424 4.4136643 4.5565906 0.04456979 -3.961734 -3.0869827 3.2884698 1.0482181 -1.5685724 4.11465 -3.6719148 -12.074774 5.3105354 -3.4876628 -8.105144 -6.535599 -5.411948 -5.8025255 1.2537147 2.2473278 5.5481186 -0.15518749 -3.917062 0.15740612 -1.8359585 1.0787462 4.7700996 8.955027 -0.067637034 -2.55708 6.722194 1.3583208 1.686664 -5.983799 1.4393505 0.26177657 0.4939967 -2.9589403 -0.12541464 -0.5790816 3.155481 -1.285055 10.165824 4.828459 -1.2767696 5.191955 1.4192433 7.792188 0.27540368 -1.6540805 4.122117 -1.1743386 -0.78329015 1.2986945 -4.7238436 0.04223457 5.046643 -2.6391904 1.2063307 2.3260157 1.2468271 1.4565003 -3.0946891 1.8719304 3.9768739 -5.249691 2.6661282 -0.44837898 -3.3189237 -9.359296 6.8295116 -0.08577643 1.5214097 -5.2373857 -4.4559226 -2.4584134 1.9463302 2.8476224 -1.0387132 4.3670483 2.4354196 5.7638774 -1.6396039 -0.7190618 0.9085674 0.6938509 3.1024184 -0.9783509 -2.611953 5.4237785 0.15437853 -0.13845369 -1.3540181 5.2245717 -0.2061478 -8.354462 -1.5979048 2.6292748 1.6545186 -0.28038597 1.1533333 1.7077093 2.962848 -3.028726 1.7887146 -0.29688844 -0.77498597 5.4717607 -4.728358 -2.1341093 2.2870219 5.461297 4.890668 5.0079412 0.8816283 -6.0740323 -2.9906201 1.8683836 -9.851946 8.060633 4.935867 -5.462985 4.497313 1.5276331 1.0254234 -7.1010365 7.7834754 11.728673 2.8055522 2.4801142 -0.59540546 10.544884 6.326834 -4.775467 0.49243262 1.77858 3.6100414 11.623246 -6.4110193 -4.1868153 7.612795 -7.5659847 2.6036754 4.4433913 1.5403016 -6.57529 2.4464993 0.7627964 3.4928205 9.626118 6.7417126 11.169752 -3.0100367 -11.033926 1.9282192 -3.5873594 -2.8129845 1.9282501 -2.0410395 14.499552 4.7990603 -5.915855 1.3715422 3.6817698 5.9747934 3.894973 -0.33265746 -1.3883735 0.5535708 8.165721 6.617388 -1.9581697 -1.0546219 -3.120062 0.44202912 -6.2535086 -0.2650916 2.5755026 -1.865573 -0.4141307 -3.3274612 1.2875829 0.03464358 4.735803 5.094626 1.5645375 2.8138916 -0.31081903 3.7920525 3.142396 1.8303856 1.4702079 1.5003124 -2.1147385 -1.796907 3.620125 7.184374 1.772147 -1.8025444 -0.16495188 0.23834892 1.3452197 4.9968324 1.4448103 0.0069678724 -3.2838705 -3.338524 -1.7117269 3.2629917 -2.8336687 -0.9700681 5.8065667 -2.8611906 -0.8740098 1.77575 -2.135511 6.657394 -5.713768 -3.5355637 -4.838534 2.6542723 1.1054498 1.6480008 1.3644023 1.1993188 1.030342 -0.5316899 -0.93981254 1.2668549 7.025033 -0.667588 -6.317769 -3.2150528 -1.7202334 -0.9645598 -1.0314891 -1.3461472 4.207268 0.26823297 0.19281551 -3.0240185 -2.0858326 -0.6627421 3.139397 2.7863615 -3.3917818 2.6463776 3.9731178 3.8360238 1.4307327 -8.34373 -3.50596 1.3278315 -3.4571302 -4.430361 0.6795562 -2.144592 0.53556263 -0.69834703 4.295909 1.5137703 4.2258935 -1.1864793 -1.8154707 0.80785537 1.8845445 1.4453316 7.7049084 6.9591293 -1.0445672 -3.4648366 2.8281355 2.0424237 -2.4773889 -1.4065126 -0.63306546 -0.9621713 4.863802 -4.628383 -2.5116022 -3.843244 6.556583 2.963434 3.3972857 -1.7340381 9.592135 -0.075961605 2.2760937 -8.126384 0.5989209 -1.5167837 4.2782936 4.138026	6-tuliposide A is a 6-O-acyl-D-glucose that is the 6-O-(4-hydroxy-2-methylenebutanoyl) derivative of D-glucopyranose. It has a role as an allergen and a metabolite. It is a 6-O-acyl-D-glucose and a homoallylic alcohol. It derives from a D-glucopyranose.
439655	-0.58716637 3.7280993 -0.39691293 -1.6926683 -2.7283852 -5.456956 -0.43119055 1.0768161 -0.82730824 0.14621964 2.48179 -4.0111165 -0.013203926 0.19108357 -0.57959414 0.22284842 -0.41950774 -0.4187884 -5.984664 2.991461 -3.0949206 -4.22828 -0.82693595 -3.3808198 -2.2346582 0.66305393 1.2528303 1.5718406 -1.5534993 -2.880543 -0.53767765 -1.8325884 0.56998533 3.077398 1.5994034 3.7809064 -0.9195853 2.296738 -0.44333306 4.277515 -2.6901429 1.1318167 -0.97881806 -0.6955653 -2.5092854 1.2797976 0.29052517 1.0963817 -2.2347689 2.673134 2.9282374 1.5553913 -0.3591727 1.7699685 2.8576305 0.9262823 0.29638818 1.9507191 0.41999847 -0.9279948 -0.39362866 -3.0393302 1.9325238 3.412153 -2.4801178 1.4624263 2.9047985 1.0601153 -0.300802 1.0085294 2.0572078 3.210904 -2.1517327 -0.14652653 -1.7717378 -1.5125843 -2.6190088 0.2191527 0.24081153 2.7691476 -2.7756753 -2.7500856 -0.2323917 1.9456816 1.1508051 -3.6145492 -0.81037927 2.7288456 2.952454 0.58229625 -0.20503503 -1.800763 -0.30477184 2.8024628 0.14112085 2.5098624 0.6019267 -0.7980701 -2.8398197 -0.13530448 2.141392 -0.469801 -2.8284142 -3.159586 0.17108786 -1.8064984 -3.6608195 2.2352731 -0.8959687 0.68454003 -0.6039526 -2.7429817 -1.4680514 -0.046531502 0.5318428 -0.8333206 -0.40430844 2.5740736 1.3930591 2.040536 0.24438667 0.8885485 -2.9689984 -1.6232284 0.36346817 -1.0513052 3.4472773 4.621494 -2.035089 -0.23505282 2.197224 1.8390241 -3.4153485 1.531096 3.9432275 -0.2651663 -0.9456491 -0.30366188 6.3190207 -0.39550427 -1.3174652 0.1197606 -0.3298472 2.7156792 5.2045918 -5.4106917 -1.7712059 1.5142877 0.1325869 0.7293135 0.30854368 -0.5135289 -3.7990618 0.7127112 1.7376482 1.6360166 4.433963 1.8124218 2.3174963 -0.46425092 -3.405593 0.7291106 -0.0625208 -1.916763 -0.034633696 -2.0511167 5.939608 0.9415576 -1.5550365 0.21729064 -0.71251786 2.5592544 2.0730646 -0.21594931 -1.4241147 0.3736633 6.2722235 4.321923 -2.726103 -3.9642668 0.8928458 -2.1697633 -5.0776157 1.5579846 1.8676177 1.149894 -1.6385723 -0.4737735 2.2173846 1.2030662 3.005968 3.2900846 2.4519567 -1.9552121 0.068441495 1.2271504 2.3887017 0.9633342 -0.25532717 -1.7069935 -2.1033125 1.3074245 1.1440041 1.647478 0.62491214 -0.82485425 1.3670288 0.52635944 2.8116262 1.6826873 2.6079445 -0.2778954 -0.23873454 0.7709072 2.3592682 0.95411646 -3.4587693 -0.899049 3.4450185 -0.83255816 -1.2116586 1.6092839 -1.457124 2.651039 -4.500791 -0.2183775 -2.1231973 2.9306521 -2.3228784 2.2576406 1.1610701 2.648415 -2.1829712 -0.040518403 1.0549841 -1.376795 0.5945644 -0.48534548 -2.251607 -1.6136584 -0.62567294 0.2323527 0.0908338 0.46591052 2.3431544 -2.0065084 -1.4602559 -0.7745167 -1.9706413 0.34506404 3.5624223 1.5847763 -1.8080419 2.557693 -1.0856297 -0.421025 2.0468528 -1.4987563 0.5960067 1.7271233 0.59681875 -3.1218793 -0.41132712 -0.9560253 -0.98216486 0.6770957 3.0695772 -0.5064614 2.499123 -3.3248796 0.8684561 0.046811633 -0.44761702 2.2714217 4.025343 2.5041833 -1.0781791 -2.2361836 -1.2526163 -0.75525403 -1.9180154 0.17456517 1.1488535 0.95785904 3.6185186 -1.1099545 -0.30750835 0.63205105 2.2461934 0.9763522 4.0586367 -2.4479418 3.3433352 -3.67896 -1.6962168 -3.5237832 -1.3633769 -0.3815681 3.9349275 1.4872339	D-tartaric acid is the D-enantiomer of tartaric acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-tartrate(1-). It is an enantiomer of a L-tartaric acid.
5284239	6.7634454 5.577665 -1.7992309 -4.569294 -4.6770906 -8.948388 -3.4864402 1.6956574 1.2872347 9.440912 6.091601 -10.129152 -2.2213268 8.727898 0.80553824 1.5218358 8.719627 -3.6224477 -11.559363 6.8654113 -9.850678 -10.2440815 -9.286162 -4.483992 -10.887796 4.270375 3.1787646 17.079348 -1.9493881 -7.537987 1.6342438 1.7964303 -2.2187927 9.034156 13.858987 0.8549942 -3.5532455 6.1495285 -6.636439 2.5667744 -7.535325 0.18798852 10.027975 -0.30318776 -5.050764 -2.373386 2.9159145 0.65391695 -1.9194151 8.775726 6.2279606 -4.024414 6.243486 -1.2731028 4.8273487 4.666052 0.6332402 7.787715 -0.9002336 -1.4731615 5.673197 -10.242365 -1.0257633 14.280161 -4.9153895 -1.734341 3.8620803 5.3939714 2.8465025 -5.4541955 -5.2754416 4.551781 -8.464192 0.756554 3.1307225 -6.503368 -5.0082874 10.115231 3.499413 4.7981234 -5.582654 -1.8569221 -1.8056289 9.8053255 3.4029348 -9.690414 6.116612 -3.5305657 15.028485 -5.0167704 4.8135223 -1.3870493 -3.0294855 2.6034005 -3.2717965 6.0613446 -1.0305651 1.1050954 -4.488435 -2.2136066 2.7733746 -6.9548473 -10.243881 0.13600284 5.8208513 5.174341 -10.344653 -5.725037 -6.8557014 10.050862 -10.003069 1.9512901 4.901153 -0.43582484 7.4328084 -8.065228 -0.5578433 2.342884 7.8134356 9.953077 5.2664185 4.3095484 -6.542677 -2.2898293 6.385106 -12.873932 12.799445 7.058805 -7.3879232 6.8352733 6.6594853 1.9468023 -11.979628 3.9212694 9.705826 1.0371664 6.420968 4.488917 12.245384 6.634948 -8.237935 2.1432333 1.6108878 5.7394786 3.8638098 -6.936533 -8.585314 7.9738355 -6.5302057 1.1909397 -2.8820822 -2.036677 -8.715381 3.2134428 5.182135 -2.762194 9.320201 6.5226417 9.35809 -3.139508 -10.522886 1.5373404 -7.5594754 -5.8994536 -12.38755 -3.5234325 12.438529 4.6449246 -7.466669 -3.0267723 -1.5746685 6.4733734 1.563635 2.8573623 -4.1932063 -4.229562 4.3686876 12.76082 -5.8949685 -1.7273455 -2.2505965 5.786953 -8.337869 1.5987362 6.637348 1.6734948 -0.38643858 -2.836059 4.590576 5.9298444 8.956137 10.154415 4.80255 -8.133249 2.3297782 4.005861 6.903607 2.4473999 3.7619333 4.6159163 3.0210924 2.8977337 7.4210153 8.557749 4.902484 3.722969 4.116428 -0.6437186 2.992636 7.1539145 1.2978643 -3.0698483 -7.3788724 -6.637711 1.0337657 3.8971663 0.49119285 -4.3330274 1.046448 -1.4671042 3.1993732 -5.5796943 -5.1776705 2.3725133 -3.391598 -7.784103 -8.114916 2.5789442 -2.2715344 8.737074 1.337913 -0.7032802 2.261817 0.32782847 2.8062944 3.3005526 6.841184 0.61268437 -1.6841705 -8.849516 -7.700429 -1.0221655 -3.061146 2.673917 -3.832991 -0.044937745 -2.4969964 3.571227 -4.355203 -5.9890237 5.8630047 1.3379371 -3.5019565 4.718119 0.13861334 8.148124 6.1950355 -6.27781 -1.1301479 4.547553 -6.1959457 0.66317594 -4.438354 0.37875825 -3.3781898 -2.3117106 3.6854477 -3.2860737 7.3830953 -1.6939819 -2.533782 -3.5729744 -3.2582157 5.482032 10.949903 0.9389471 -1.1227556 -3.9870806 -1.5011204 -7.6543202 -9.046992 -3.6635957 2.0696192 0.37948054 2.8497875 -9.056614 -12.275083 -3.25322 11.318694 4.4108014 4.2978 -2.6822686 14.480948 -1.8500367 -5.3760424 -15.190309 1.2533382 -3.2783072 3.4358451 5.917008	3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid is a cholestanoid that is 5beta-cholestan-26-oic acid substituted by alpha-hydroxy groups at positions 3 and 7 respectively. It has a role as a human metabolite and a mouse metabolite. It is a dihydroxy monocarboxylic acid, a 7alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a cholestanoid. It derives from a hydride of a 5beta-cholestane.
122391290	2.4904785 7.215852 0.5226135 -5.5424976 -1.7623434 -6.717596 -3.9025774 2.1225185 -7.27334 5.646262 8.67916 -6.4442215 3.0099964 2.6091857 1.9693487 -3.2848363 3.3996007 5.005891 -11.018377 3.3490915 -2.825762 -2.5823686 -0.04643646 -9.173551 -4.558666 6.313056 2.3492913 11.399702 -5.30596 -5.408801 -0.8363234 -4.97382 -2.1531932 5.707824 10.29618 7.010917 -1.5298268 8.876191 -1.4440536 5.9601674 -0.2065678 -6.7922573 -0.77153015 -1.2927954 -8.602131 1.4852208 -0.95965743 1.4264088 -2.460348 4.318479 6.7408113 4.240542 5.8121037 5.3271284 2.7453747 -4.4041624 -1.3529557 0.8729335 1.0791798 -4.674829 -0.014872551 -8.961523 -0.771936 10.219632 2.9275684 -0.6986278 1.6408019 0.81703204 4.59599 -7.8179474 4.131393 0.34981212 -4.466329 2.5763485 -0.98324776 1.4828262 -4.584891 6.86683 2.5547273 2.378103 -3.9708838 -1.0416044 1.7361948 8.593952 1.9970039 -1.1630356 -1.8162642 0.48071286 9.180004 -6.607825 2.0297313 3.1923645 6.828369 -1.5012045 -1.0322083 -0.11488888 -0.39013293 0.40956143 1.6647701 3.0732296 4.3653045 0.76532245 -5.103252 -1.8684639 -6.208856 5.1419787 -2.0245924 0.8108101 3.78965 7.6871023 -5.9679117 1.2111635 -10.305508 -4.043895 -0.6341864 1.4004791 -5.542853 5.259355 4.5904236 8.738822 11.671984 1.4189079 -0.12188077 0.76851404 7.3556256 -16.285019 8.412928 11.183403 -4.364686 7.010583 8.793339 -6.3617654 -3.468212 1.5568515 6.6222477 -4.250866 3.1181977 1.6067768 11.746939 2.3749735 -3.8150558 0.8210386 3.241083 5.2514796 8.706455 -13.491208 -4.427806 8.0536785 -6.691309 -0.42545792 0.13369045 -2.3170538 -8.964286 2.487288 -2.9098704 2.3339143 1.3648298 9.077042 13.06933 -2.3847566 -9.432183 5.5093546 -1.7570531 -5.3524585 6.7461696 0.74592423 3.8926816 8.294606 -3.5806406 5.032911 0.85851747 7.8675 -1.0336437 2.5855181 -1.7827079 1.4509277 12.536032 4.0907855 -7.086917 -6.4662895 1.1496439 1.7715678 -6.3401217 0.109762974 6.937185 3.3848023 -4.866408 -1.5242717 4.581489 7.1101627 3.6602726 10.363598 0.987461 -2.4666438 1.4975749 5.1033325 6.0217814 4.173366 5.791795 1.0509936 -2.0645423 1.3755609 2.4837635 1.0353041 3.545865 -4.835555 0.8622954 -4.0672436 2.9282098 -1.9385419 -2.5639956 2.1330009 5.5166593 -9.19871 3.3316422 -2.7141156 -1.7188805 -5.4469404 6.25801 -3.593083 -2.8173301 7.3051543 -4.4187627 4.7618237 -14.641157 3.0806093 -6.969953 1.2139031 -5.0725393 5.740279 4.0472994 1.7457621 -1.5547191 -5.094328 2.7325983 -0.691372 9.305494 -2.726015 -7.646222 -5.2996507 -2.461523 -1.7460276 1.5533257 -2.644866 0.8997036 3.357984 -1.2939157 -1.5320882 -4.3789086 8.240475 7.8864264 1.6155623 -2.2346983 2.177877 3.7422752 -4.427336 8.741567 -2.2049372 -7.7221937 -4.18295 3.805113 -5.174821 -3.144014 -3.6015162 2.7335618 1.8056797 6.3959513 -3.9342396 6.847042 -3.3280463 -5.172277 -1.9128834 0.80950046 2.985618 -0.44784227 11.26723 -0.9827552 0.5924245 5.5710607 -4.9174066 -6.3908486 4.62753 -2.0621903 1.0043194 7.534977 5.422867 -0.04497148 -2.5632777 7.4620566 5.8213487 5.228133 1.2252798 5.144482 -1.6124607 2.0990045 -2.5966313 2.5582552 0.75335336 3.0116122 2.2296293	(9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11R-stereoisomer). It derives from an alpha-linolenic acid. It is a conjugate acid of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate.
49791976	0.07068333 7.0587306 0.29727232 -10.719124 -3.265073 -13.639311 -1.5287638 6.014018 1.881943 10.600844 7.428038 -9.712633 1.4774191 5.7365894 5.266606 -9.038893 5.364171 -3.7439275 -22.927446 0.5735043 -5.292721 -14.226575 -11.313186 -13.3501425 -9.868409 0.2843465 4.8874416 20.846684 -5.741824 -10.942474 -0.4870291 -2.3029327 2.3551602 8.266013 19.220852 6.8090296 -2.769084 11.110774 0.1902616 0.81772214 0.1545861 -1.6280351 -1.4191914 -8.273083 -12.337999 3.4927096 0.6824291 5.3111887 -1.5639409 14.893614 13.366761 -5.5358143 13.44532 9.838553 14.091044 -5.366252 -3.5114253 1.3541666 -3.81994 -9.464334 7.034226 -11.484265 4.404275 15.106657 -6.774781 5.5562468 6.6888742 -2.8409684 8.092871 -3.5489511 5.450913 7.1717463 -19.013168 4.7458487 -4.29371 -0.93720484 -16.301369 8.991802 4.247963 -2.2161539 -12.654554 -3.6095967 -6.0368557 5.875219 4.6541376 -2.7013595 8.2744465 0.24328457 14.126761 -3.766873 -2.653251 4.1653256 9.771261 2.8805044 -2.98894 -0.71607447 11.301914 0.9312022 4.673438 -1.6209757 9.5237255 1.75447 -14.104473 -5.2142067 -3.200328 5.380195 -2.657167 -1.5735569 6.8023767 10.639839 -10.333364 3.2548366 -11.931764 -1.8244752 5.373483 -7.703845 -5.852095 6.49354 11.21128 16.921606 15.069657 3.8164692 -0.19662723 3.325114 5.288332 -25.797426 19.57549 16.268211 -7.80461 13.885507 9.44534 0.055037946 -17.710443 15.318793 19.232756 -1.0415547 2.2827406 2.7219946 29.676796 14.653182 -10.792474 -0.5890915 -0.93976814 10.5985 18.468704 -29.259098 -5.61447 14.563363 -21.075552 2.9441304 -0.92913705 1.3745515 -21.978163 8.880338 4.8192663 0.25584364 15.129027 18.819357 26.532007 -8.257958 -23.655828 4.7327642 -9.5223055 -11.5148 6.5399237 -3.6512976 15.549166 14.904647 -15.394055 3.713344 9.508488 18.759752 2.8680556 2.6540315 -8.137119 -5.7249393 22.172703 17.55897 -7.7720823 -10.93355 -3.630214 2.1338027 -12.461413 -0.25255987 9.635692 2.7645285 -3.5682735 -1.7931907 3.1762626 3.8744786 5.321663 18.376846 4.6578403 -2.171056 0.45190078 4.3813624 8.182617 2.025992 2.5572293 5.9806943 -4.071806 -0.86650324 8.4653225 13.697219 1.8658409 -2.814974 2.5083683 -3.343051 4.481313 6.137961 -5.587312 0.7547921 -3.9031973 -10.942003 0.116168156 2.278708 0.6651844 0.19833106 12.87029 -3.6766844 -2.4256988 8.986866 -9.157956 9.1277275 -16.906584 0.80203754 -9.160518 4.4168787 -0.19374743 6.963285 0.86617196 4.6489697 -5.06194 -6.7003136 4.4353604 1.6707872 10.823683 -6.546386 -11.396979 -10.723416 -1.916252 4.690644 1.1262348 -7.2878346 3.98119 4.8837824 0.08798446 -3.538595 -5.4849844 7.3823586 5.898744 1.1524687 -0.09006285 4.4441166 3.8821337 1.0045705 5.7572236 -13.564106 -5.786518 -0.9621179 -3.62647 -12.742586 -3.2896569 -1.4367247 4.814903 5.4553566 7.319393 6.3970995 10.465226 -5.1772385 -4.6482034 -2.7897491 6.2090993 2.6010358 9.981619 14.376038 -1.4580188 -3.9790568 8.452906 3.2286558 -10.188927 7.7544074 -6.226267 -1.9051559 12.708842 -6.224592 -3.7516377 -4.285069 15.862791 8.531755 13.33041 1.2395389 14.235963 -1.3547056 1.6467986 -15.960457 -0.75448835 4.2727356 7.057473 6.0436068	Dolichyl N-acetyl-alpha-D-glucosaminyl phosphate(1-) is the conjugate base of dolichyl N-acetyl-alpha-D-glucosaminyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a dolichyl N-acetyl-alpha-D-glucosaminyl phosphate.
129011026	1.7366652 6.4164643 0.69260335 -10.224985 2.0506876 -7.935127 -5.809527 9.981556 -6.3475 5.3977237 5.967923 -15.201381 0.7565496 1.0843135 -2.2403727 -6.452062 -2.4598343 7.415447 -16.002438 0.07263616 -9.822863 -8.643661 -2.308285 -19.344923 -4.16195 12.874525 0.91953874 13.020306 -8.588693 -8.981486 2.8308082 -8.119833 -1.3036889 9.268219 10.813967 9.120179 -7.9365983 20.559504 -6.4697995 9.572338 -4.462685 -13.282557 0.5833762 -3.8972635 -13.611171 -2.7501235 -3.8562572 4.2513633 -0.848219 11.927381 11.364994 4.992867 9.43697 8.023994 7.0008554 -9.622547 2.6447334 -2.3463016 0.9976677 -3.6727562 -3.1867654 -17.098978 1.3101897 19.006355 9.432617 1.1189648 -0.35005948 0.6586437 2.792748 -2.6372066 -0.42787862 -3.4162397 -6.4798183 9.218826 -3.0550437 -0.5812011 -1.5602958 11.011374 3.4893172 4.605768 -11.673777 -2.918327 3.920669 10.253328 4.1066046 -3.118358 7.8646584 3.2914789 20.134819 -8.692075 3.099437 8.669486 7.6193085 -2.775708 1.72767 0.2987445 1.4855509 1.2118778 6.040623 11.114953 8.074429 5.719422 -9.436787 -1.9145085 -9.724565 7.4416885 2.0973809 3.7157154 4.4337325 11.72341 -7.4750543 7.818112 -11.700065 -3.0504096 4.6225333 -3.430329 -1.7751256 4.5548487 10.526133 16.020615 16.83945 7.3786054 -13.3122015 -1.3436158 5.775649 -21.069393 11.644028 15.623373 0.45463896 8.406308 18.348999 -8.3927965 -6.901133 5.983558 13.380966 -3.7519214 6.347678 5.04369 20.219757 -0.42498338 -11.408898 1.5645653 0.53140426 7.856198 16.608387 -21.35761 -7.6627574 15.058721 -12.747341 2.0556319 5.82669 -1.748594 -13.661532 5.96468 -7.7183123 4.258762 10.679233 14.959795 19.782154 -1.5134021 -12.930657 4.4147024 -8.478058 -12.088614 11.539697 3.4574895 10.766106 12.713976 -6.3371825 9.825345 5.2666526 14.544248 -1.0596275 -0.052781552 -5.503508 -1.8333791 19.60009 8.799511 -18.455927 -19.450592 1.2043493 1.7367395 -9.469621 1.1857101 10.78304 5.161087 -3.6610239 2.3583739 10.66253 13.735935 4.145242 18.272873 -6.0636353 -0.89152604 -0.38492078 1.9041361 0.06612171 9.547341 7.701747 2.395731 -9.516413 -2.7928162 5.1070876 6.1778135 3.6155386 -11.265041 -0.13262296 -1.1141671 1.9057546 0.55799973 -3.3852954 -0.80977964 8.415144 -13.285481 -1.7014465 -0.28273296 -10.794817 -1.1314662 11.812052 -7.839045 -5.3308825 4.4432764 -6.8925185 7.167192 -26.890823 1.4404565 -7.5369697 -0.24948324 -9.722693 11.32987 -0.37258467 3.3554988 -5.4941874 -6.529574 2.2502797 -1.5335692 16.17782 1.2392998 -6.2211194 0.5496947 -3.665343 -7.843732 2.6145687 -4.022145 7.517873 5.3781424 4.202917 -5.067889 -6.813994 8.24329 10.212207 0.44826132 -1.863471 6.951402 1.3217943 -4.5803237 9.719873 -12.287583 -10.47333 -5.1728544 1.2124171 -8.1348 -1.8604493 -5.819234 5.864289 0.4111836 2.0057287 -10.221172 11.799475 -3.3549552 -5.9413023 -6.9314113 -1.1429003 3.4642787 3.6265213 15.14792 -5.643226 -5.5744143 11.096259 -6.168251 -10.8145895 -2.8846889 -3.989796 -0.8974053 15.23839 3.9029565 -1.0444057 0.28009555 12.2833 9.035071 9.863746 3.3264802 11.896342 -2.0696883 3.8101528 -14.089627 9.505781 -2.7081265 4.833164 10.118029	Artemoin C is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 15 and 16. It has a role as a mouse metabolite, a plant metabolite and a rat metabolite.
135398070	2.4858909 7.1602144 -2.4436374 -0.9762924 -4.8903246 -4.720661 -6.499962 -0.610489 -3.480376 2.9982204 6.968463 -4.424481 2.8501794 12.788908 3.7104683 -1.6416503 8.721978 0.72514474 -7.4886084 7.302001 -4.2212815 -1.9078209 -4.049183 -4.1559134 -5.386516 -2.1627777 -1.1665523 10.354101 -0.9071903 -4.7942963 -2.628747 -1.7626233 2.395772 5.681991 7.646623 1.9592462 1.6499578 3.3037534 0.43269995 -0.61543447 -1.4688216 2.5233717 6.259377 -3.141154 -0.58010495 -2.9210484 5.083801 -3.719119 -1.0922692 -0.5295501 8.075761 -4.5732236 2.6306996 3.0407982 -1.7982248 2.0733736 -4.3619547 -3.3398595 -4.4321914 -0.46920264 0.6053909 0.6301536 -4.4886656 8.227457 -3.296357 2.6801353 -2.0672646 1.9642895 2.0709538 -1.6781796 -0.4028104 4.5500956 -3.3056786 -3.1872666 0.5590013 -2.6074893 -6.828511 11.420217 5.5652113 9.439233 -0.21146035 -4.8149414 0.8202103 7.0117683 -0.80550206 -4.0457115 -1.2293099 -5.9199 9.904679 -3.7944908 -0.442438 -2.8708346 -0.13457654 2.0188062 -1.6827347 4.3960333 -1.0678868 -1.578359 -5.7312145 -1.5400491 0.020600446 -8.179373 -6.865388 -2.295401 4.000231 2.6616528 0.59586674 -8.022629 -1.2801942 4.5420218 -3.067992 -1.1346171 -3.7990613 -2.0385716 6.8065615 -3.7664695 1.7719523 -0.2210181 4.321446 6.7105794 2.1117444 -0.37950593 -5.0221906 -0.8672293 8.931358 -11.4215355 8.401515 3.4962404 0.6712928 4.748181 5.6803555 -1.907658 -10.945789 3.4574788 9.217199 2.845132 0.6432023 -3.3887122 4.644815 8.052433 -2.7376482 1.1341506 1.6282634 5.470938 7.349781 -4.275773 -4.395381 4.5337973 -3.8597333 1.3956611 2.2931073 -1.2599344 -13.173771 2.159086 0.96366996 -1.7276295 2.8786774 2.1235986 3.977084 -8.197882 -3.7203956 3.0455348 -3.6407018 -3.144026 -0.79042685 -4.6967964 8.797206 4.734186 -4.2216773 -1.2809979 -1.9436032 1.8324348 3.463737 0.23383275 1.7009418 -0.979159 1.1289583 1.8954289 -0.550058 1.7780921 4.284486 0.7006034 -5.329706 -2.864716 4.8156004 -3.6448643 -9.5255575 3.0933619 -0.3255268 0.5512826 9.736241 3.36611 3.3440685 -4.4803443 -2.6036472 0.9200762 9.110888 -2.9384127 1.1451489 1.8980337 3.874659 -4.70636 4.8409185 4.687948 3.2936852 3.90006 2.7604399 -2.3991992 5.346025 4.548126 -0.9232862 5.3242164 0.5399938 -2.681876 7.8193116 0.59083515 0.57712144 -0.30977628 -0.8835534 2.0355012 5.34798 -6.581024 -3.3614578 -2.7857132 -5.7639914 -2.4605374 2.1177146 -4.124906 1.4685339 0.18728876 2.0073009 3.8713536 5.1297245 -1.9023068 0.9166523 0.26678225 -1.8548048 0.1239999 -0.4462293 -3.4921696 -0.5335623 -7.9480753 -5.54388 -0.0081074685 -5.355374 -2.4418948 2.695525 3.4988859 -4.0644464 0.6375264 2.5293326 3.6429265 4.5251837 -0.3634521 0.21369705 2.8776374 3.929225 -5.402388 1.3159498 -5.323807 -3.790512 -1.2167053 -8.718136 0.6914073 -8.832944 -1.7889634 -0.42263967 -0.04012366 3.7009416 2.0633879 -0.0884246 -2.3571458 0.9702273 11.096918 4.785715 -4.217416 3.0191267 5.8737445 -1.5961664 -6.1452847 -11.872515 -4.1247563 -7.5597005 4.742692 2.0960972 -4.629767 -1.0339708 0.3340987 5.0509453 0.9285995 3.15089 1.6201164 9.503466 -1.3473622 1.6961797 -3.2951894 0.67311376 -1.3440503 1.7823867 5.4148345	Intermediate I is a four-electron reduction will result in CHEBI:9260 It is an organic heterotetracyclic compound, a monoterpenoid indole alkaloid and a methyl ester.
6431897	4.0519037 2.2999568 -2.3632288 -2.494098 -3.139831 -1.3087721 -3.9693313 -0.66946006 0.37085548 6.4824395 3.0262446 -1.3613641 -0.44583768 7.569855 2.084884 1.2610312 7.3936086 -2.4158041 -2.6575503 3.923427 -3.5258417 -6.0679746 -7.6192594 -0.83566344 -4.4151936 0.09872438 0.28604507 8.729722 0.3557072 -3.027136 0.6272235 1.4754303 -1.7300237 1.9062744 6.0608835 -0.8237825 -0.76324934 3.3687427 -2.834008 -0.11826819 -2.9062223 2.8256938 8.432146 0.26459715 1.176604 -2.5171573 1.656581 -2.8130686 -1.8992051 2.8930156 4.32345 -3.705423 3.6069853 -0.9343375 2.4877832 4.6993113 -0.020643365 4.481556 -1.0183942 0.6939157 4.2059875 -2.4443731 -2.3628893 6.8745475 -2.2547057 0.21909219 0.30159366 1.0572715 1.5355217 -0.7544388 -1.5237325 2.2938247 -3.8494608 -1.3669851 2.6993144 -3.6206474 -2.4206579 4.7991133 3.5122786 2.4941807 -4.0571465 -0.41176635 0.4238193 5.006409 2.7670763 -4.342985 2.9222226 -4.0801454 8.570911 -2.6288457 1.1608765 0.5430144 -1.8883092 3.1397214 -2.6282256 2.8704898 -1.1402026 -0.57996273 -2.344016 -1.0945079 1.9691101 -6.8943186 -5.2306237 -0.46541935 2.7748122 1.9351258 -5.5610876 -5.611036 -2.6730728 5.1023355 -4.293937 1.3464844 1.201639 1.2684306 2.925141 -4.5421896 0.07066988 -0.7454886 3.99697 4.2295628 0.80232906 2.1839287 -0.28290164 -1.0686489 4.9022818 -6.9967947 5.467283 2.0259502 -2.4885118 5.6304736 3.0721073 1.5449454 -8.252051 3.077689 6.1231875 1.9968393 1.999518 2.42754 6.323086 4.9892898 -3.8649178 -0.21228161 -0.40187177 4.0523953 -0.25837126 -5.1467457 -2.6271782 2.9717104 -4.165869 1.0845451 -3.9688947 -1.266452 -3.6593308 2.3774593 3.5185695 -2.65534 2.6899483 3.8548646 3.5511398 -2.5821686 -3.8378541 1.2313442 -3.9897385 -2.81257 -6.295659 -1.2568313 2.8418846 1.5952427 -3.4086432 -1.0610462 -0.3394096 1.6127859 0.52236646 1.9950143 -1.4436115 -2.2093585 -0.73666984 4.9902635 -0.25632256 1.9557388 0.16404992 3.920319 -3.0217586 -1.0632966 3.644154 -1.3634567 -4.787463 1.4752107 0.57620245 1.6015439 5.1737447 3.7912667 3.3383875 -3.328787 0.7218549 0.036867857 3.764315 -0.27211228 1.4147332 2.5167983 2.1478732 -1.2141031 3.7300267 4.4699473 1.0729923 2.5268934 2.0474963 -0.57551646 1.0138103 4.1982183 0.066789195 0.059077233 -2.5118911 -2.5586848 2.0196793 1.7445363 0.26752385 -3.3248775 -0.8334016 0.46733457 3.431249 -0.37911737 -1.9677249 0.39427096 -1.4635327 -3.1738822 -1.2066835 1.6650633 -0.3538679 2.880905 -0.962638 -0.91297686 3.9092803 -4.0522804 2.442943 2.9131358 0.9637194 0.08441503 -0.117816985 -5.363802 -2.1098745 -0.19118494 -1.8958914 0.2715061 -4.242722 -1.0495601 0.64150333 3.062855 -1.1796255 -3.4980955 0.86309516 1.6848068 -0.09215743 1.0985785 0.37988186 3.7085085 4.255112 -2.9744148 2.0300045 0.26818728 -5.572088 1.063479 -4.5690684 -2.2330136 -5.740111 -2.164083 0.88848245 -0.87555665 3.251655 -0.48537347 -2.4824135 -0.089806646 -1.7161545 4.3594995 2.3182764 -4.533205 -1.6376333 -0.92197263 -2.1349833 -4.1244683 -7.7876554 -1.3609717 -1.153077 1.1983206 -0.8090342 -5.980972 -5.87031 -0.8633443 4.4355626 2.2210653 1.4770368 -1.5183634 6.614248 1.9363372 -2.8632827 -7.2569103 1.6681465 -1.3875973 -0.75050133 3.8319771	(+)-eremophilene is a member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3S,4aS,5R- diastereoisomer). It is a sesquiterpene, a polycyclic olefin and a member of octahydronaphthalenes. It is an enantiomer of a (-)-eremophilene.
27189	-1.673892 4.0980315 -0.8212312 -2.7070105 1.1363845 -5.807149 -5.542113 1.7218082 -6.6078186 3.4172368 6.5072823 -5.299117 2.3135867 3.6278617 2.7112255 -3.6812482 0.6902565 -0.38399893 -8.857022 4.599988 -5.4576635 -1.4517767 0.40366316 -6.391004 -0.7114527 0.12501827 -1.3239446 6.3231816 -0.9255587 -6.0880632 0.018826142 -2.7762818 -1.0620922 4.146583 1.8137267 3.5094495 1.3429612 4.4535623 0.6211736 1.3497431 -1.9641118 1.4651071 -0.90908086 -4.783672 -2.017775 -2.4008842 5.191095 -3.2035167 -0.5225685 3.499225 7.232624 -0.07892917 2.7921422 3.537548 -0.5078527 -2.2608862 -0.372221 -4.1051536 -4.850081 -0.43408334 -2.290567 -1.3984877 0.95129603 5.250618 -0.8151512 3.3963547 0.30492395 -1.6644652 -0.39913616 2.4420085 -1.6377268 1.5350276 -3.918313 1.9391611 -2.9306498 -0.23427492 -2.634448 4.4898257 5.053488 5.7622743 1.2372696 -0.68750566 0.09474552 1.3952329 -0.9065217 -2.110831 2.1560588 -0.67340446 7.61214 -0.1305713 -1.0212201 -3.56505 -0.8218107 1.5504899 0.3511656 2.5440648 0.358644 0.37248352 -1.9587059 1.047613 -1.8520993 -2.4409747 -2.9194062 -1.3028165 -0.72936374 1.5231141 1.4568253 -3.8820074 -0.13997033 2.5397031 -3.3878381 -4.2483206 -7.201418 -2.15905 3.9975128 -1.6074415 2.4222581 4.819844 0.20533842 4.792573 3.3784957 -1.0400169 -3.976996 -1.1480687 7.352709 -8.120329 6.1740212 6.355004 1.0946244 2.1137478 8.140923 -1.2110896 -8.4813 4.7161665 5.088307 3.306945 -1.7768111 -4.679531 2.6422005 3.0171604 -3.9538023 0.44253433 -1.74108 2.1931734 8.018453 -6.983625 0.021781903 1.2456486 -4.6773596 1.8494344 5.6464114 -4.7803664 -10.636064 3.4868567 -0.8198223 -1.7421508 2.6162047 -0.37118483 3.089432 -6.331584 -2.726347 -0.70430857 -4.9224467 -3.2151163 5.0381594 -1.3312908 8.67926 5.8523498 -4.7692404 -1.3589858 1.1687644 1.4931028 4.818983 1.6973212 2.545799 -4.7626324 6.853407 2.0978594 -8.646415 -3.8401232 6.3750277 1.4354384 -5.120706 0.38922322 4.187734 0.85837483 -6.946415 4.5900583 -1.8775971 1.2759328 5.2062883 -0.12020823 -0.67368543 -1.8444566 -2.0342636 -2.8882203 3.7448525 1.1315485 -0.44123483 0.33656144 1.0741786 -7.182765 1.3576286 3.248984 0.37069654 0.52503365 1.5321891 -0.02593109 3.879254 3.6961825 -2.5216606 4.884789 2.9883437 0.7067332 4.762493 2.2517214 -3.724592 2.6052804 0.44968224 -2.1023114 0.6212746 -6.145091 -5.816824 -1.352158 -7.9860334 1.208415 4.5936413 -0.50583297 0.747581 -1.1733727 2.8471785 7.8693194 0.018278368 -2.9618874 0.21534222 1.5146077 -1.4710717 -0.18264687 0.32153153 0.14732818 -0.03513129 -0.27400905 0.5089208 -0.34179255 -1.2258071 -2.4289815 2.982513 -0.6187623 -5.936281 2.7742372 2.0551848 3.4373887 4.6638436 -0.72603124 -3.6860378 -0.9058392 2.5961916 -2.4266584 0.92966306 -3.894321 0.30501986 -0.64585376 -4.8573337 1.25669 -1.543008 0.82548326 -1.1883507 0.10106434 2.7939208 4.098559 2.510734 -4.3453655 2.7083642 5.536849 9.654732 -3.5415545 1.6002935 4.493793 2.5615592 -1.789146 -6.557528 -5.7740035 -4.2541475 6.9172354 4.319465 0.4635818 5.652514 -2.407064 2.8314939 -0.07956706 3.278244 2.745522 5.6092343 -4.5655427 2.197972 -5.01602 0.6974339 1.8365222 1.3801323 3.5919874	N,N-diethyl-2-(naphthalen-1-yloxy)propanamide is a monocarboxylic acid amide that is propanamide substituted by two ethyl groups at the nitrogen atom and a naphthalen-1-yloxy group at position 2. It is an aromatic ether, a monocarboxylic acid amide and a member of naphthalenes.
10125123	-0.35060385 2.5736058 -0.9570687 -2.8725464 -1.0951267 -4.64502 0.27878472 3.0988045 -1.4734275 1.2379531 0.9052708 -4.742818 0.19738647 -1.1823401 -0.9975924 -1.930577 0.2994252 0.6091577 -5.4330764 1.9906555 -3.1605778 -4.0152845 -0.99062395 -5.762051 -1.6237191 2.4035087 1.5637585 2.9149075 -2.6871934 -3.4280667 -0.77695835 -2.2073221 1.0339451 4.14986 2.1876476 3.7464085 -1.4763621 5.0271125 -0.4565937 4.98905 -2.2310839 -1.0740788 -0.13869563 -0.9326432 -5.212053 0.78210723 -0.83984077 1.7557 -1.51796 3.6047208 2.9106357 1.875689 1.7562503 3.5572033 2.7005327 -0.77254796 0.61389005 0.3515401 0.73113406 -1.539038 -0.36011553 -4.7553396 2.1185102 4.9310336 -0.75846404 1.1877298 1.8010386 0.15106782 1.2285807 -0.10285699 1.8269309 2.0341969 -2.694893 1.4376054 -1.6259369 -1.3292261 -1.8682075 1.5360858 0.81303 1.7826513 -3.335652 -2.7246752 -0.14134747 2.6407855 1.6859176 -2.3109877 -0.1162084 2.7948804 4.4234457 -1.0989852 0.2906307 1.2497493 1.3424393 1.5525912 0.37549454 0.76968044 0.36897373 -1.1443973 -0.8870574 1.3488059 2.161819 1.0147963 -3.3815317 -2.8908372 -2.3051667 0.8958995 -2.388225 1.4840671 0.51135343 2.855999 -1.9342643 0.23531997 -3.2829032 -0.36145875 -0.06597845 -1.2707577 0.35182148 2.6698906 1.7690256 4.4126363 2.8997827 1.8296429 -3.6131594 -1.2263771 0.6887735 -3.7860508 3.7945719 5.2577744 -1.3829435 1.0203754 4.5491056 -0.5148287 -3.0357306 1.6670179 4.1460567 -0.4306584 0.28147888 0.7386533 8.580174 -0.3476088 -2.5011234 0.44524205 0.24583231 3.8094354 5.89715 -7.532775 -2.656159 3.4403045 -2.6439607 1.4629595 1.0801665 -1.0172043 -4.7495275 1.4316916 -0.28710538 1.5479267 5.11427 4.2167163 5.7366557 -0.27507472 -5.80197 1.2128613 -1.5657176 -3.038807 1.5564574 -1.5905073 5.67054 3.004861 -2.7465854 1.9438589 0.7898333 3.881529 1.2119938 0.34832162 -1.1149209 -0.5801628 7.4264655 4.208104 -5.0551314 -5.7710953 2.0421314 -1.7196555 -4.6642127 1.886789 4.002387 2.4627948 -2.3411574 0.1094411 2.4501328 3.6706357 3.6655827 5.3057785 0.35443014 -1.7675045 -0.9443815 1.0990376 2.0126774 2.9175568 1.536356 -1.0027989 -3.9961221 0.39685804 1.5013474 2.620581 -0.18960679 -2.7462904 1.2113452 0.66424894 2.0148306 1.8293507 0.7333365 0.49513292 0.95049506 -2.8263035 2.559377 -0.5909418 -4.804644 -1.8032963 4.769287 -1.4173629 -1.6407442 3.2087777 -3.0658143 3.5675502 -7.3247786 0.4232409 -2.412145 3.1344533 -3.2287636 3.1451032 0.6228593 1.5675862 -3.07194 -1.7718141 0.67581856 -0.015984362 3.83494 0.1536372 -2.8090606 -0.6658842 -0.5214168 -0.3490892 0.01524055 -0.0653612 2.1559985 -1.4231546 0.03257948 -1.2439001 -2.8435473 1.4026966 4.2867966 0.5735162 -1.8327571 2.1902974 -0.6591792 -1.1205752 3.7945917 -3.0922492 -1.6027281 -0.90900004 0.6102939 -3.9568536 -0.2939187 -1.317577 0.47083026 0.650079 2.253228 -2.1256192 3.1753263 -3.0579288 -1.4919262 -0.118518285 1.4317231 2.4693224 2.4594793 3.709932 -2.3641424 -1.9593834 0.1855964 -1.6809742 -3.5370948 0.42268205 0.75398195 -0.6383752 4.0685287 -0.30705795 0.081442066 -0.043931693 3.595683 1.5379996 5.070097 -1.2461452 3.6378047 -1.805941 -0.49338996 -4.416105 1.4721428 -0.87077254 4.2317033 2.5480838	2-hydroxyoctanedioic acid is a 2-hydroxydicarboxylic acid that is the 2-hydroxy derivative of suberic acid. It has a role as a metabolite. It derives from a suberic acid.
91739	-2.1257153 3.9069257 -2.882039 -2.5700967 1.8029054 -4.9313645 -7.0307965 2.5718396 -0.6323336 -0.67313457 3.9736156 -5.0616198 -0.15441275 4.740903 2.6862679 0.14154917 1.345008 0.11847282 -9.442511 3.4887278 -4.8999414 -3.235012 0.37222818 -4.453942 0.011873081 -0.25479034 -1.6466072 4.7410088 -0.63685393 -3.8204148 -0.8761134 -1.7274187 4.746234 4.237767 0.023658201 4.9925265 2.5390267 1.8368171 2.1371274 -0.48633164 -3.412175 0.15611203 0.60915995 -4.468475 -1.8686501 -1.5638925 5.764722 -4.1060233 -0.6647211 2.8631902 4.2783065 0.27273703 4.1597276 3.3205085 0.85383207 1.2975478 -3.8152118 -2.9711637 -3.76725 -1.0304408 -0.89945346 -0.14363578 0.6296939 2.0644407 -2.7511268 1.5622313 0.9630039 2.5021458 -1.26253 2.8508587 1.871487 2.8318806 -1.1407455 -1.8176904 -2.3762105 -0.29099286 -2.53959 3.7279227 6.5419283 5.8456945 1.8510115 -2.9679093 0.734468 0.055783167 -0.5256564 -0.4145375 -0.66604114 0.85006535 5.582641 -1.3716187 -1.5701032 -4.201791 0.16054156 1.7477002 0.61059535 1.7383078 -1.4510236 1.059127 -5.6812716 0.29746866 -0.032491677 -2.7021213 -4.79803 -1.711675 1.5725988 -0.29701263 0.04450401 -1.3400588 0.44309893 1.9331911 -1.5669203 -3.4857862 -2.5157108 -3.1195002 3.461936 -2.025553 3.2450917 2.7258825 0.8135532 3.9021888 2.4983256 -3.8007789 -4.8317876 -2.1243472 4.263063 -2.3445497 5.2542124 2.8391337 -0.04988119 0.52583766 2.8991408 0.17146707 -7.249515 3.7515044 6.5344987 3.744027 -1.0272014 -3.1641746 4.2651887 4.8233013 -0.042334326 -0.94114095 -0.5114653 1.7224765 5.6130395 -7.4454656 -2.9276276 3.0960748 -5.977187 -0.032693665 5.377235 -2.3721943 -7.295218 0.54205704 0.32660675 -0.27672106 5.5274153 -0.13334735 -0.9792348 -4.417954 -0.078378424 -1.0629866 -4.474746 -1.6229774 2.9080424 -5.4717007 9.298083 3.1053004 -2.8432682 -2.0399268 -1.5407008 -1.6390487 6.637556 -2.8685155 2.9038029 -2.8581097 2.9613218 -2.0208323 -2.0777547 0.40609035 4.2274857 -0.43420374 -3.0878036 -2.103388 4.6240854 0.3740952 -6.2214007 2.3562226 -1.8988907 -0.5634487 8.235586 -0.2874827 -0.3498078 -1.3622899 -4.4428988 -2.6911635 1.18644 -3.3082569 -0.9206563 -2.7322013 1.9563487 -6.0779605 2.291501 2.4817674 -0.82273245 1.7632428 0.25221395 -2.236548 5.109376 2.108646 -2.1194432 5.8714457 2.7064772 2.6774888 4.841652 1.2728345 -2.1766026 1.1181396 -0.9986635 -0.80241823 2.9620595 -7.0514994 -6.1221476 -1.0264882 -3.7027736 -0.19603407 3.6300023 -4.584729 2.3473096 -3.7869804 2.303327 6.97501 1.5650189 -1.7169565 -1.363027 0.88814193 0.2348156 0.9268591 -0.1005705 1.5908953 0.33760852 -4.896495 -2.471919 2.330366 -1.1066326 -2.0742311 4.5570974 1.1557395 -4.1400194 -0.54170483 2.4943414 3.6820776 3.3661244 -2.221625 -4.313513 -0.8781533 3.1823838 -1.8798213 1.5292886 -5.089213 -1.1826705 -1.4411882 -3.2412255 3.7726877 -5.2691674 -1.3419914 -1.1461451 0.38136935 0.32924876 2.4910743 2.320129 -1.6665231 1.8395878 6.8877687 7.8573165 -4.7846007 1.9144511 4.231838 -2.2253542 -0.24115369 -5.6343875 -4.0767345 -1.1602933 4.406824 1.6148379 -1.301597 2.957017 -1.6591401 1.4649125 -2.3018734 2.3184395 1.9369763 2.0764625 -4.1023493 2.271074 -1.3175911 1.731037 2.1383245 0.36470678 2.0490892	Quinclorac is a quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid in which the hydrogens at positions 3 and 7 have been replaced by chlorines. It is used (particularly as its dimethylamine salt, known as quinclorac-dimethylammonium) as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has a role as a herbicide, an agrochemical and a synthetic auxin. It is a quinolinemonocarboxylic acid, an organochlorine compound and a monocarboxylic acid. It is a conjugate acid of a quinclorac(1-).
3801344	1.6907629 1.753453 1.3168137 -4.1127586 -1.3054751 -3.8113146 -0.8838795 3.4175282 -1.9926101 1.9717071 2.1535687 -3.0898712 0.08928228 -2.489327 -2.225243 -4.0426073 -0.48764825 1.3137594 -3.2111816 0.27179018 -4.1762633 -3.2750673 -1.9912082 -6.1694927 -0.8515838 4.0304537 1.8111386 3.6723256 -2.1681597 -4.138599 -2.2524564 -4.720246 0.7255403 3.8392262 2.5360909 2.124038 -1.2720562 6.6768355 -0.5284554 6.385837 -2.452623 -3.5506868 1.0079341 -0.51060015 -5.05328 1.1563673 -1.0763475 0.8508369 -1.8035424 1.9230057 4.482533 1.1553614 3.5215368 4.440655 2.910501 -1.6711812 1.8464692 -2.00474 -0.4929322 -0.6184713 0.3488778 -3.8819761 -0.09135861 3.7577138 1.2603256 0.27702126 0.9850016 -0.7297528 2.6912313 -1.605755 1.5236353 1.3363585 -3.2133965 0.3923353 -3.1252253 -1.2111218 -1.3137786 0.5694696 -0.15240227 0.9394084 -2.623654 -4.0754876 -1.005471 1.7628314 1.3512979 -0.30472055 -0.244749 3.8668053 2.099105 -1.1602576 -0.2672103 4.0805454 1.1045722 0.76962286 -1.1584784 0.19948395 1.3662258 -0.5214182 0.82707465 1.7212417 2.5767736 0.5440358 -2.7350984 -1.899328 -5.2032886 1.6058695 0.17020728 -1.3615671 1.9198301 3.4465542 -2.098624 1.9459705 -4.114317 -0.029890701 0.9755773 -0.18176585 1.6289153 0.14667818 2.17103 3.76314 5.8620353 -0.20474648 -3.2496774 -1.3125771 0.42366862 -5.274867 3.071222 4.6269317 0.9304145 1.7937258 5.007108 -3.3162956 -2.263439 1.224077 2.7936885 0.06530398 2.2752192 0.12630247 8.146963 -0.3511918 -2.1134543 0.42318535 0.15777016 4.2497625 5.41237 -6.892763 -1.4899969 4.5000634 -2.2348983 1.1974562 1.1850046 0.3403239 -4.4906206 -0.46682465 -1.503439 1.1565379 4.294901 3.952422 5.9686065 -0.093643874 -6.9882374 1.9235766 -1.9075725 -4.157912 2.781129 -2.9368837 2.6994739 3.9554925 -3.268317 3.6539142 1.2777401 2.7848277 0.16468318 0.89558136 -0.23674625 -0.98703516 5.5423574 2.9124796 -3.1110573 -6.1055975 3.191193 0.2038148 -2.7466147 1.6663939 2.9313579 0.98317575 -2.5576992 1.6657125 1.6554446 4.9026737 3.5834937 6.5626063 -1.0987862 -0.024192125 -3.4893513 0.89444256 1.4758803 3.7276187 1.5870914 -1.0412619 -5.3681417 -0.60428804 2.2406366 4.0080414 -0.40443614 -3.4947782 1.4543664 1.4362193 1.1595117 1.722769 -2.000656 -0.38946775 1.2943807 -3.8061228 2.4416237 -2.0160608 -5.0403395 -2.7148457 3.5956573 0.0070909113 -0.66270316 2.4160182 -3.5518243 3.1738594 -8.134354 0.046504766 -0.14868128 1.1115935 -4.208856 1.9573938 -0.55287486 0.9440696 -3.8432586 -2.4235685 1.4633181 0.5864392 5.9575315 -0.9806769 -0.9712596 1.0871737 1.5889052 -0.8770603 -0.2874297 -1.5618032 2.3684669 -0.79294324 1.2375596 0.99709415 -2.1290004 1.9440578 4.6223683 0.14541635 -1.6624674 1.289473 -0.057363942 -0.5352558 4.1979384 -3.23355 -2.2135909 -3.391428 2.087476 -3.8944886 0.95139396 -1.5288858 1.1965728 1.1978619 -0.31492162 -2.737801 3.8151405 -2.4350178 -3.2584026 0.2993288 4.848233 3.9765778 1.0058612 3.6797013 0.22112736 -1.8603534 -0.3403977 -2.12285 -3.2701535 -0.13279888 -1.355056 -3.0338435 4.1696587 0.7496989 1.113293 -0.74998367 2.9221382 1.1168976 7.343745 1.7153193 2.9409964 -0.5912524 0.5060042 -3.9080553 1.6577632 0.04336308 4.4913397 2.7489173	Azelaate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of of azelaic acid; major species at pH 7.3. It is a dicarboxylic acid dianion and an azelaate. It is a conjugate base of a nonanedioic acid.
7043897	-1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.89427507 -0.4571319 1.7572788 3.8593316 7.545863 0.11872052 -2.4125793 3.7183156 1.2534652 0.17531255 -5.4087896 1.0559 -0.6964599 0.7958391 -1.3773451 0.7096687 -0.14201486 3.1361682 -0.5684628 9.074286 2.7178292 -1.064693 4.224936 -0.11589483 6.032211 0.3599074 -1.8449875 4.0479484 -1.1982366 -0.97284716 1.9360437 -3.4271555 0.6351646 2.1406019 -2.4334824 -0.36924893 1.4457883 2.3597217 -1.4898887 -3.8250897 0.83372426 2.2832036 -3.2370467 1.6747096 0.6369018 -2.9157455 -6.160848 4.872903 -0.6743826 0.33341017 -2.712529 -3.5046206 -2.3173387 0.97600293 1.6644205 -0.36976314 4.60444 0.9596788 2.910897 -1.4240137 -0.06993558 -0.78417253 -0.31337667 0.9069892 0.01797679 -1.9344947 3.7202973 2.0272882 -0.36222535 -1.5592698 3.6487482 -0.15771426 -6.056624 -0.10489564 4.7414985 1.7653673 -0.0411831 2.4088786 1.1345751 0.9208749 -3.1538086 2.5762546 2.6935856 -1.5936732 6.2054887 -4.611996 -1.9129487 2.029637 4.404167 3.541838 4.1274447 1.0170959 -5.503815 -1.7741355 1.8548543 -7.432173 5.904198 3.490244 -5.6513567 3.4573843 -0.3612526 2.3106759 -4.507795 5.924845 9.438262 1.7965736 2.7950568 -1.3577588 6.595126 5.620881 -3.5353339 0.499804 2.4746945 1.5446899 9.424361 -2.2379448 -4.084373 6.288948 -5.583689 1.0914161 4.485253 1.3720514 -4.5514464 1.5466398 -0.04251372 2.610386 8.102542 3.7223926 8.0387945 -2.2040548 -7.20256 0.879198 -3.29351 -0.70237607 2.272645 -1.0627543 12.39417 2.739331 -3.7806983 -0.18390805 3.2849743 4.9247007 3.609856 -1.1673666 -1.2562557 1.0555104 5.0718493 4.9609466 -0.97143203 0.27070075 -4.855925 0.6226642 -4.5762296 -0.17859958 0.4124117 -2.0239792 2.2633224 -4.032306 1.1068101 -0.7790195 3.218712 2.3639793 0.85369736 2.855102 0.11155828 3.9168859 0.826236 0.88211995 0.78067905 0.53074414 0.94873923 -0.30156142 2.342614 5.0309176 2.2396626 -0.36234218 -1.1282576 0.13889243 0.4751948 3.5242124 1.4259079 -0.20208713 -3.4690852 -1.2372059 -2.4289038 3.2937708 -1.0099214 0.65236235 2.393159 -3.534786 -1.0307045 -1.3500531 -0.08057825 4.578143 -1.4160458 -4.7064366 -3.8999352 0.6326652 2.259227 0.98684424 0.6889367 0.8485177 1.377669 1.9307419 -1.8011537 -0.078072906 4.805495 -0.0595655 -5.429142 -2.4854827 -2.484081 -1.4712324 -1.359119 -0.029992566 3.997549 1.4011773 0.41795748 -2.6859906 -1.0497562 -0.97160554 1.5695366 1.6045095 -3.4086199 2.766197 3.7704492 3.8212574 -0.018625818 -6.3183203 -3.3438964 1.8223343 -3.575338 -2.5662289 1.286201 0.42281973 0.38957804 -1.5661783 3.6549575 1.5081291 3.7210643 -0.13664731 0.35740387 0.64518446 -0.1132935 0.28093746 6.514836 6.9969416 -0.063946865 -2.8872454 2.816795 2.6920795 0.5747527 -1.5123596 0.72966444 -0.5380582 4.3168406 -3.8776772 -2.730922 -2.1146104 5.309679 2.2633517 1.3087183 -2.4138224 7.7249427 -0.41117314 1.4908564 -6.2473183 -0.27934635 -1.5836881 3.5184205 1.8361593	Beta-L-talopyranose is an L-talopyranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is an enantiomer of a beta-D-talopyranose.
49866485	-1.346916 7.2998548 -2.6442385 -7.3792906 3.5320134 -8.202994 -10.32201 5.410977 -11.334495 3.3456473 10.495397 -14.672982 1.7336493 7.9969993 2.6033404 -4.505688 -1.8425353 -0.70782346 -12.433826 6.2515235 -10.694391 -4.1262693 -0.74628556 -10.384375 0.17071189 1.117964 -2.3160033 9.272025 -5.366507 -8.486157 1.4908757 -3.0661254 1.7708714 6.206731 3.3508794 7.0509214 -0.17628998 3.7453864 -1.1254673 3.496004 -3.1335046 -0.017252892 0.07102153 -5.5232644 -5.0313272 -3.6523492 9.224234 -3.6064208 -0.02835314 7.761873 9.206955 2.568843 2.619065 3.3259382 -1.7248645 -2.8084555 1.1661308 -5.8329225 -5.192531 -2.240277 -4.8419175 -6.765951 3.8070636 8.005809 0.61066437 6.1476436 0.9145474 0.47412235 -3.311658 3.482853 -0.14880241 2.2502167 -5.76301 1.8502916 -5.072143 0.31089967 -5.925379 11.095777 6.5675282 10.478632 -2.3215322 -2.4948673 2.546461 4.3252153 0.657249 -4.6528945 4.3369484 -1.6204088 15.202609 -3.3809159 -3.0861676 -8.641671 -2.2541242 0.678164 2.1445537 3.8147364 -1.1414045 0.7322056 -5.2963686 3.4601712 -0.07251924 -2.0836813 -5.8820624 -3.8424525 3.9494767 1.9401243 -0.67497313 -2.8017564 -0.5803288 4.392906 -7.361128 -7.12526 -9.878989 -2.322445 7.967223 -5.4530272 4.9512167 3.9361844 3.7416868 9.48286 4.1632075 0.73923594 -7.0157375 -0.4096139 8.624872 -9.665256 8.267511 12.204682 -1.9011259 0.69714004 12.286782 1.1408721 -9.74835 5.4052014 6.8999677 1.5698991 -6.503086 -5.0362797 6.647023 1.8785535 -3.9600332 -1.6514724 0.44993776 5.665232 14.629655 -11.921105 -1.3445494 4.5825353 -10.851188 2.345608 9.865029 -6.988014 -15.167134 5.954722 -3.8991554 -1.4233091 4.265352 3.6819005 2.9498134 -10.023844 -2.3613374 -1.1007352 -5.4481487 -7.537336 10.350154 -3.1066427 14.189491 7.066714 -3.0624244 -2.9286125 -0.99772304 5.1658554 5.067099 1.099653 0.93575144 -5.2625837 11.397371 2.4688892 -13.223614 -8.983046 9.5877905 -0.97513616 -7.094805 -0.6328493 8.410163 3.8675063 -7.229451 3.780348 1.7540762 4.258068 9.171257 1.9381407 -2.4960864 -4.464488 -5.973101 -3.5085657 3.8665075 3.295412 0.46838573 -1.3507681 0.31059912 -11.403264 2.8546 4.268479 2.1926994 0.35695162 0.04568636 -0.80505556 7.94327 3.0672705 -2.7889197 5.949835 2.3409088 1.6397175 2.7044652 6.245696 -5.0273876 5.985968 0.059159532 -5.0195975 1.1454611 -9.927344 -9.3604965 -4.2229633 -15.676237 3.6588597 5.785004 -3.8332777 -1.8251169 0.5982391 2.513049 12.660503 -0.10651633 -6.5774193 0.12159598 0.7177939 1.4019353 0.85154593 0.09522493 -0.8150541 0.5342655 -5.1976724 -1.2337497 -0.54410744 1.4708138 -3.2744858 4.579609 -2.4603543 -8.500917 4.3306637 3.220396 7.83563 6.9080386 1.9020147 -5.0907707 0.2779197 7.505445 -5.0878344 -0.22131202 -7.053376 0.5063617 -2.5744226 -7.3854365 3.79952 -2.8080928 1.3874437 -0.68742925 1.613004 6.060107 5.496546 1.7365197 -5.933738 -0.8208623 7.6646023 15.311475 -5.707463 5.014626 6.6533647 3.641172 -1.1620139 -11.424169 -10.389381 -5.7145057 11.865541 9.862668 -1.5452555 4.3365107 -0.79575706 7.937457 0.30232972 6.0426025 2.4298787 10.128901 -8.061064 1.7319325 -11.104311 0.07095726 2.3730867 -0.24389157 5.907416	(S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis{N-[(1R)-1-methylbutyl]methanediamine} is a substituted diphenylfuran in which two amino[(1-methylbutyl)amino]methyl substituents are located at the two para-positions on the phenyl rings. It is a substituted diphenylfuran and an aminal. It derives from a hydride of a 2,5-diphenylfuran.
122121	1.0707238 5.4809327 1.5844781 -6.724566 0.52609277 -6.556033 -3.9010901 4.596563 -5.4495025 2.754739 5.53989 -10.364574 -0.8165057 -0.91000915 -2.2147725 -2.7589202 -2.8395739 2.3619535 -11.036545 1.141997 -6.850413 -4.957277 -0.8432906 -10.973649 -2.3853607 7.298872 0.600956 6.290243 -4.5983233 -6.4649944 2.0691776 -4.9502506 -1.4383603 5.4843674 7.011408 5.144046 -5.653808 11.213656 -3.493635 6.026362 -3.370799 -7.6347356 -1.2956072 -2.1929796 -8.4542885 0.5369663 -2.6865532 4.293364 -1.2139372 7.5056367 6.0106893 3.1068506 4.1331553 4.05535 3.9523096 -4.9040437 3.287112 0.22356957 -0.43698585 -3.8606641 -2.239363 -10.571917 4.359988 11.64992 3.7683342 0.59707135 1.1644614 -0.32401374 -0.311718 -0.9214912 -0.020710722 0.47390476 -4.4700704 4.2783675 -3.1067917 0.6739231 -0.9064106 5.3553996 0.8707611 2.2996552 -6.9851313 -2.261896 0.89227957 6.182337 2.9818153 -2.5176733 5.205407 3.410775 11.682196 -3.614283 1.5398978 2.453244 3.0389042 -1.0937494 2.0601456 1.9717413 0.21069899 1.074319 2.3633096 6.2870717 5.9437723 4.3667426 -4.7270246 -2.3097858 -5.1511936 1.9438256 0.054037016 5.2184057 1.9343002 5.803954 -4.0457864 2.0650392 -7.115811 -1.9094046 3.0985758 -2.2571728 -2.0820913 3.9322333 5.9327316 8.544609 8.616454 4.5200453 -8.789154 0.35085776 2.061835 -10.071248 6.2123427 10.596757 -0.48696253 3.4577003 9.803255 -3.3745532 -3.8871272 3.9601293 7.2314844 -3.0856817 2.1240237 2.11464 13.043916 -1.8056651 -6.3393564 0.5301542 1.205572 4.9618216 10.899935 -12.856004 -4.089985 9.058933 -6.363894 1.9016337 3.1381114 -0.15540819 -7.8192806 3.585098 -3.3430438 3.6373968 6.1622787 9.297437 11.704335 -0.94616157 -7.2916675 1.1574037 -4.9278994 -6.807854 6.2264285 1.2535915 7.691263 5.582602 -2.3059494 6.444973 2.1783838 8.9532 -0.42271534 -0.8468311 -3.4156268 -0.12936781 13.309805 6.621209 -10.949188 -13.25744 -0.27235973 0.052728593 -5.7614045 1.5810661 7.0407596 3.4565105 -0.211662 -0.19037543 6.4957933 7.8433747 2.7505927 10.699729 -2.618668 -1.2854908 0.09376046 2.5707116 0.7512065 5.6385784 3.646434 0.06183797 -4.226334 0.06866501 3.8652802 2.6611245 3.865922 -6.0061703 -0.6592051 -0.21936491 0.9774312 0.3280007 -0.47891492 -1.1206071 3.2120328 -5.179997 -1.243643 1.1828349 -5.9036465 0.040867984 7.783586 -4.157297 -3.2801957 3.4707289 -2.8182065 4.8107996 -15.560818 1.192852 -5.586065 0.582118 -6.709018 7.546837 -0.18976231 2.4831524 -4.726745 -2.9113712 2.2637956 -1.5471725 8.792658 0.8473305 -4.4685564 -0.3244856 -1.1550344 -3.1166422 3.6489494 -2.3619812 5.764213 3.5023608 -0.012456715 -3.135961 -3.5665634 6.1138577 5.752435 0.37944603 -0.7841286 4.1577296 1.4990541 -2.9000146 4.653539 -6.6699495 -5.564351 -1.125386 1.5606322 -4.9988704 -0.26301372 -3.1252403 5.3543925 0.71436024 2.3888776 -4.4301634 7.559944 -3.421396 -3.0215287 -3.5716035 -1.8168606 0.3472338 3.9587104 9.947845 -3.1272101 -4.3345923 5.9393334 -2.8346443 -3.990836 -1.3782066 -1.7319168 -0.8674145 9.977465 1.8375031 -0.22338922 0.68242174 6.6530595 4.77867 6.946701 1.2600007 7.1978397 -3.5724356 1.5501225 -9.019913 2.5352902 0.40317738 3.8603706 4.8781266	Phytosphingosine is a sphingoid, an amino alcohol and a triol. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a sphinganine. It is a conjugate base of a phytosphingosine(1+).
439167	0.65212345 5.876639 1.2913141 0.97499055 0.98996246 -10.016457 1.8766727 1.8359101 5.5332417 2.5532582 1.1133752 -3.3685114 -3.234037 4.099072 1.6853348 -0.98782974 2.4530122 -2.2342777 -11.543904 6.003139 -3.4647818 -7.1804066 -6.3988276 -2.119554 -5.499676 1.5107816 0.28664705 3.0547886 0.0070073605 -2.6791396 0.035429195 0.602813 2.0872185 3.9350114 7.837209 0.63282967 -0.8893122 4.5667734 0.5023061 -0.9705442 -5.548236 2.615663 -1.5694993 -0.7497772 -3.4678545 0.9088696 1.2823944 1.2696772 -0.7767986 6.2167497 4.3585677 -1.2337803 4.0469055 1.4563379 7.119558 -0.6190371 -1.9445603 2.6196306 -2.9722385 -2.2040524 2.4608996 -3.8144066 1.9724942 4.837562 -2.1732123 0.36093515 1.1436237 1.6308279 0.80071485 -2.3937593 0.6853539 2.8063107 -5.1571465 2.9752295 1.4225303 -1.2506117 -6.9223385 5.0078588 -0.5819412 0.90940964 -2.1348157 -3.4939225 -2.108956 0.31463963 -0.020016566 -0.4483364 5.734058 1.3439773 3.7497206 -1.8459289 -1.1409512 -0.7089385 1.0360563 0.49973232 -1.2987095 -1.1452236 6.1570716 0.071462885 1.5519522 -1.3883818 4.645613 1.4222032 -6.690341 -0.7555871 2.8008804 0.34231332 0.98234737 0.9980932 2.326624 2.7852867 -3.8607585 1.1805127 1.2149628 -0.69854164 6.2199044 -3.424648 -1.9068964 0.4346033 4.5594425 3.0658188 4.7424717 1.0217766 -8.285319 -1.0254197 2.2845337 -7.3070674 7.159705 4.4756417 -4.449263 4.5688167 0.91852015 2.5295687 -5.371249 6.6239204 10.649594 1.0957364 4.9496093 -0.74532115 7.0443373 5.8158946 -1.7274483 0.33170506 1.1396025 2.3138998 9.889785 -3.6064994 -3.3170757 7.927145 -6.1394577 1.8031293 5.6676297 1.4268831 -6.483134 0.6122446 -0.7608223 3.8877976 8.400036 5.3835006 8.318956 -2.6926804 -6.7200727 0.97600263 -5.748239 -0.40772945 2.2131166 -2.309617 12.781295 2.4972856 -4.774662 -0.85038203 4.157722 5.5301757 4.652048 -1.6119292 -1.6478454 0.3177746 6.971963 4.28476 1.0032479 0.98255235 -4.342371 0.51893497 -4.3970823 -0.65518886 2.1455948 -0.9258377 2.8892817 -4.1329336 0.8455353 -1.5908748 3.2420099 3.4576712 1.99181 1.2667859 0.054733068 4.367966 1.6619737 0.04441674 -1.5975769 -0.008970067 -1.8974849 -1.575587 3.9613538 5.008299 3.2567272 0.88072747 -0.91894263 0.23226556 1.3318326 4.884704 1.9676962 -0.3793201 -3.4478343 -0.8794193 -2.1735 3.180909 -1.2296318 1.9146881 4.498604 -2.6252947 -2.7042246 -1.9997984 -0.3067316 4.610567 -1.6956377 -5.353367 -4.264584 0.7258834 1.5574839 0.25379092 0.6271408 2.0596476 0.4415215 2.0750186 -2.3264055 -0.44231436 5.47811 -1.1838597 -4.783156 -2.790727 -1.679154 -0.779791 -1.110596 -0.3783751 4.9183407 0.38456494 -0.54631805 -3.340785 0.14637756 -1.3055744 1.6222631 1.5006326 -2.3307848 2.1343493 2.4823954 4.384361 -0.7735441 -7.2974324 -3.1992674 1.8700976 -3.3294222 -2.1848605 0.84491724 0.08165403 1.7029694 -2.0931733 3.871653 0.29894662 2.4813542 -1.0559692 0.48909917 1.7611957 1.6985416 -2.9491315 6.857848 7.159053 -0.7553929 -5.5432787 2.126374 2.4790974 2.3348858 -2.9303627 -1.3372451 -0.39780688 3.391178 -5.266969 -1.006874 -2.5316076 4.4573946 0.68341 1.4589083 -3.9353623 6.283645 -1.0540551 1.451857 -4.9908657 -2.161381 -0.046420246 3.6010861 3.0289083	D-ribofuranose 5-phosphate is the furanose form of D-ribose 5-phosphate. It derives from a D-ribofuranose. It is a conjugate acid of a D-ribofuranose 5-phosphate(2-).
91850036	-2.7676697 8.924293 4.727679 -0.06839886 0.6453662 -23.819376 2.5308506 -1.4898472 14.825555 4.5777783 -1.8035537 -6.3577285 -12.653319 10.897878 6.424601 -2.2629583 6.9520397 -9.80268 -29.570133 13.2309475 -6.8743896 -17.561594 -12.414343 -5.145935 -11.34792 3.3906262 1.5410644 6.778403 2.5505145 -6.3316274 2.7327185 -1.3801708 3.5005891 10.194464 21.385702 -0.98156345 -6.129726 11.336694 1.9226024 -0.31551486 -14.11853 3.6278975 -2.7851322 1.1824306 -3.0199034 0.20628211 -1.2615417 7.801495 -0.6056697 24.869051 7.634305 -3.5730538 11.66081 -0.28267974 17.729773 1.2511685 -5.379547 11.200255 -4.457633 -1.651506 4.500346 -8.810676 0.4209411 6.6667857 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621626 5.7291193 1.1642959 -8.070497 -18.998228 13.876264 -1.4168136 2.7526484 -9.8471775 -8.098569 -5.662954 3.1431715 5.575374 -1.7790229 11.053701 2.2501843 8.143002 -4.4674654 -1.2498723 -1.3259257 -1.0202206 2.2167058 -1.3435912 -6.009223 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690907 -15.67568 -0.009830318 12.539876 5.804917 -0.35735857 2.8706613 1.8010124 3.9824848 -8.510967 7.849776 6.359207 -3.129956 17.194715 -11.685909 -4.972696 5.4839735 12.363859 8.860177 11.313978 3.8626952 -13.79289 -4.4667645 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.93461114 4.1060457 -13.205128 17.996773 25.475788 5.8183584 6.91315 -4.150454 16.19768 16.069405 -10.216077 0.36928415 4.982234 3.7721028 25.00434 -6.244418 -9.959959 17.836979 -15.197036 2.8414674 11.312937 4.7747183 -10.966611 4.1883802 -0.89238644 7.1595297 21.604185 10.640278 21.880085 -5.749275 -20.186941 2.348158 -8.891603 -0.26268715 6.38454 -2.47151 33.420555 8.366241 -11.492623 -0.8515074 9.60824 13.641921 8.654389 -2.7280657 -3.7479196 1.8112838 12.680931 13.078491 -2.9099698 -0.79655445 -13.672089 2.506515 -11.8530035 -0.54112333 0.7833086 -5.5562134 4.542305 -9.978342 3.5980017 -1.7908063 7.2377577 6.4749513 2.5941606 8.333599 1.3906658 8.710759 1.6800828 1.0755742 2.2909007 2.3216932 2.475566 -0.87251 6.6466875 15.423354 6.6295047 -0.74061334 -3.9736793 0.9307989 -0.12691484 9.631725 2.8661907 -2.5883932 -9.815219 -4.7480407 -6.842365 9.293839 -1.4172683 1.2834575 5.0245347 -8.380707 -3.0995786 -3.2961931 0.7515594 11.088756 -4.177048 -12.4193945 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.9515665 4.4055433 3.213666 -4.0082607 0.6980284 13.389868 -0.7427129 -15.791159 -7.2667303 -5.493869 -2.839962 -2.1106532 -1.2566276 10.519647 3.6748147 1.8503069 -8.261327 -2.4552398 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128888 10.597988 -0.22893682 -17.344364 -8.135872 5.610282 -10.033369 -6.27443 3.0227146 -0.46489856 2.0203257 -4.4777117 8.769502 5.0593524 10.813045 -1.0066649 1.2385703 0.2820777 0.30472776 0.3435049 17.867342 16.917974 -1.1651942 -7.872504 7.916541 7.2979765 1.2602175 -4.6192713 2.0765831 0.21800825 11.184883 -10.191344 -7.7313104 -6.05657 14.5208025 4.8039727 3.2838 -6.484616 20.266367 -1.693293 4.509104 -16.371937 -2.149266 -5.132756 8.917708 4.057968	Alpha-L-Fucp-(1->4)-[alpha-D-Glcp-(1->3)]-alpha-D-Galp is a trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It derives from an alpha-D-Glcp-(1->3)-alpha-D-Galp.
132472303	-1.2650763 3.850884 -0.18766181 -7.469107 1.7477219 -9.764376 -0.7427752 4.343604 -6.349366 5.297632 3.8328426 -9.558602 2.4907408 -4.0783815 -0.10480834 -5.0172634 0.19681323 -1.1879063 -11.516973 6.414379 -8.33705 -7.883242 -5.3768826 -13.834339 -2.481848 7.87828 5.0805674 7.3115044 -7.793422 -10.795713 -3.709013 -4.5148606 1.8437067 10.817714 4.7029567 6.6971436 -5.9778504 11.32056 1.759087 12.530665 -3.3428235 -3.303664 -0.3612172 3.581826 -12.523218 -0.47246036 0.67012894 1.8900317 -4.247795 7.619422 7.165335 2.5628624 4.3597317 7.2964773 8.820315 -2.8984427 2.9295683 1.8418064 0.39571956 -4.0934353 -1.1238083 -9.641881 6.628166 10.54362 -5.054827 3.3630207 2.3804457 2.1571038 -1.5443249 2.1255267 3.4867277 5.705444 -8.542891 1.79621 -4.6665688 -2.1554468 -6.3828053 -1.3609989 -0.028129354 4.4206376 -9.7126875 -5.2347274 -2.9544623 8.418008 4.851615 -4.478188 -1.860688 5.5224853 6.0073643 -0.94400394 -1.1237649 5.0051007 1.5414816 7.298911 -0.19470084 -1.1539289 1.1161578 -3.8894675 -1.370718 3.8450634 3.1890514 5.7074084 -4.714591 -3.4124146 -2.5361717 -1.4272242 -2.1531625 1.1863811 -0.043357126 9.021974 -6.731518 -1.1765735 -9.675273 0.7420639 -1.6363319 -3.8267388 1.8977995 4.540778 3.4871182 8.93972 4.6245356 1.2202512 -5.121965 -2.5578287 4.714434 -8.365144 11.9746475 10.088596 -2.2613146 4.728845 11.476047 -0.6991204 -4.9610386 8.79915 5.6042223 -3.3462834 -2.6927092 0.16107258 16.016108 1.1658225 -3.1290975 -1.0135424 3.3554351 10.016273 14.735149 -12.2800865 -4.0562515 8.740757 -9.234653 2.6446571 3.1392813 -1.6620846 -6.2497587 3.253048 -2.4899893 0.7582176 7.0221157 8.092756 11.730274 -4.401718 -15.077421 2.0241828 -4.83803 -7.6365438 4.602411 -6.4577646 11.576246 8.435975 -6.598881 2.0142043 -2.0912786 5.9042544 2.1778116 1.69332 -0.01649075 -2.7236097 17.416962 9.80759 -12.020153 -13.922022 7.818893 -2.9455173 -6.2942343 2.563461 8.803787 6.5606103 -6.343722 -2.2844157 5.5458302 7.73253 9.444598 9.499351 1.7786843 -5.4972653 -6.1807885 2.96838 2.0418968 4.9878845 5.2403827 -3.7222908 -9.1222 -5.9212284 3.5956514 6.0863104 -2.424471 -4.825847 4.3772745 1.7127879 5.630183 2.6682553 -1.3583581 2.5790606 3.0384383 -4.0769777 6.2666464 4.051246 -10.85001 -1.3460172 7.0700064 -0.9917454 -1.8521296 7.27539 -5.779949 5.7059093 -16.783867 2.536525 -3.127624 3.3208554 -7.971093 6.082312 1.1454647 3.6463912 -9.329705 -6.026976 1.321989 3.0720387 7.578555 -0.47242266 -2.3418674 0.058148563 5.09044 -0.59106475 1.2926195 -2.341601 1.80951 -4.578638 3.0100603 -5.0973725 -5.9544587 4.9915524 10.267678 3.4786868 -2.1314564 3.301275 -3.1419659 -0.1897057 11.641846 -8.916546 -1.388616 -2.9310546 3.1638906 -9.902607 -4.8043246 -4.404094 2.127742 1.2896671 7.3378797 2.1688728 10.845095 -4.2953815 -5.3787208 -0.95311975 7.9778438 10.074388 7.5730095 0.51840395 -3.188939 -1.8348855 -1.1279328 -5.267621 -8.301866 -0.59648645 -0.8703346 0.90161955 9.951358 0.45639217 2.378128 1.6272982 7.7174144 0.90408456 15.034307 -1.8805507 7.0421953 -2.7051327 0.12806858 -8.960949 4.1606684 2.0305042 9.03615 3.077045	S-(6-methylthiohexylhydroximoyl)glutathione is an S-substituted glutathione in which the thiol hydrogen of glutathoine has been replaced by a 6-methylthiohexylhydroximoyl group. It has a role as a Brassica napus metabolite. It is a S-substituted glutathione and a N-hydroxyimidothioate.
9923	0.7344562 3.751119 -3.634333 -0.5665542 2.0637815 -2.0469568 -7.194333 0.27512166 0.3792318 -0.28217235 1.1414223 -2.464085 -3.214322 9.430062 -2.8970194 -2.558794 7.334543 -2.3414395 -8.391799 5.3532567 -6.454431 -3.9403336 0.23793408 -3.7004876 -3.4905686 -0.76005596 3.725359 1.8049119 4.7802143 2.1656299 -0.50950485 2.2167022 3.6357956 5.790495 -0.45694083 0.89832175 8.745519 1.2868115 -2.2169204 -4.2784505 -2.5146632 -0.48453712 0.93825346 -7.332693 -2.9682992 -2.796059 0.70378006 -4.09003 2.5530024 1.0488719 2.2451842 4.0310388 2.2506223 3.0946903 -3.8783987 4.2420654 1.9927222 -6.4758863 -2.328077 -2.9742823 3.6385932 0.64800054 -0.38497886 -0.030376539 1.5455899 0.19285515 2.927516 2.0893977 2.546008 3.5631528 -1.2407843 1.9208401 -0.6550783 -1.2159877 -2.875087 -3.7121222 4.1723104 5.6791544 9.574922 1.0334283 4.696973 -3.3039274 -2.22309 -2.2256644 3.1000648 -3.3761685 1.5621189 2.0781813 9.535269 -1.956916 -6.701622 -6.2909327 2.5398674 -3.5972257 -1.6062688 1.9348602 4.1041875 -1.1016506 -3.1515095 4.7405324 5.871992 -5.5692782 -2.8327773 -3.3061833 -1.4846015 6.323459 3.0772495 4.5076613 -0.8605773 0.7815684 -3.436992 3.0925357 1.1096206 -3.1212301 -0.77260375 -6.8271437 -2.372918 1.3163807 -0.56254196 3.4177089 6.72217 -5.544874 -5.9701314 -1.1004478 0.4141703 -2.4974775 6.790038 2.000641 -1.2109447 3.155832 6.6810837 -1.9271584 -8.665883 3.5559394 11.416234 4.5086207 0.6887115 -1.8955985 2.7680032 4.0971727 -1.6393389 2.4140806 -0.16617697 4.2434173 3.7373605 -10.416591 -4.1061954 2.5843189 -5.115433 2.126989 1.0996529 -3.5535212 -4.5995364 3.9962752 -4.0948076 -2.1787755 9.797452 5.793028 -0.4711526 -4.476826 -1.3009146 -1.0141752 0.14279824 -2.5458355 -0.067387484 -3.1832721 7.3698554 -2.99588 -1.0088242 0.1577538 -1.3574847 -1.5147201 10.388021 -1.8189964 4.6484804 -5.0806293 5.0076914 -2.106914 -0.7204749 3.1546261 6.8439116 1.3938378 -2.3702037 -3.678696 7.2615623 -0.17377524 -5.491885 2.4747481 4.909417 2.87452 7.061293 2.1457157 -1.8121115 -4.4127665 -0.67543775 -3.9849045 1.4992082 -2.7223887 -2.3985171 4.1104217 2.412698 -0.43367547 -0.31494766 1.213105 -3.1820073 1.1981945 -3.714989 -1.2800474 4.937278 1.9467422 -4.2857685 7.154436 3.983711 2.2313318 7.097161 0.36527056 -3.4738488 1.4125123 -6.649569 -0.28311044 2.9307518 -4.692129 -5.754771 0.04948774 -3.904815 -2.370227 3.8618639 -1.4205794 4.851301 -3.0757391 3.152003 8.082927 1.9327492 -4.6036315 -0.06801954 3.9882934 -0.68593365 3.9424953 2.1907024 0.14771992 1.0715189 -1.481444 -4.5825634 7.2664084 1.9200108 -1.3011348 5.3528986 4.516279 -3.7238913 -1.5275989 0.8390926 4.1456714 4.333701 -0.8599465 -5.808769 -0.7691901 4.5531025 -5.6301875 5.0536404 -4.855216 -4.3555894 -1.9120537 0.53944 4.7122345 -5.1227026 -2.3926966 1.2883066 -0.94103295 -1.1188222 -0.7857091 5.2393947 2.1612973 4.5782995 3.444434 8.529248 -1.5408549 0.12609723 2.1308017 0.14620693 -0.16661197 -5.593305 1.497639 -4.233677 3.1350806 1.2949989 -0.531839 -1.2314917 -2.930939 -0.91995794 -0.77146727 1.64251 2.0849516 6.6701117 -0.023124449 2.3120942 -8.053087 3.5442343 5.136668 1.5802741 5.370911	2,3,4,5,6-pentafluorobenzyl alcohol is an organofluorine compound that is benzyl alcohol substituted by fluoro groups at positions 2, 3, 4, 5 and 6. It is a member of benzyl alcohols and an organofluorine compound.
67412	-1.3444226 2.7131155 -1.4396391 -0.28674677 2.3106914 -0.6942813 -3.5724652 1.6733627 -1.5769205 0.6987543 -0.12001106 -2.6344497 0.029202461 3.043276 -0.048306018 0.22158074 0.97638285 1.263757 -4.3035164 1.6066358 -2.0842314 -0.52835035 -1.5941978 -2.2239316 -0.9671017 1.6763592 -1.7842846 1.543836 -1.4489925 -1.863147 0.4116306 0.27439708 2.1806216 2.0443988 0.54502 0.5446946 0.5363302 2.0697725 -0.21477892 0.10062144 -0.5371981 -0.7703804 -0.9723522 -0.46358055 -2.453165 -0.5964543 2.0249338 -0.7658874 -0.047582053 1.0985769 0.1720792 -0.09414841 1.362216 0.6021376 -0.37277946 -0.20864208 0.9096663 -1.3588912 -2.5701036 -1.8094746 -1.2338525 -0.7469022 3.0867488 2.4315686 -0.84799385 -0.14664164 -0.7338634 1.7711366 -0.8359736 0.88067514 0.20875543 2.7668235 -2.375262 -0.7995461 -0.97368675 0.48955095 -1.7427716 1.4899541 2.7850957 3.9458082 -0.52959377 -0.14315666 0.60136354 2.081015 -0.83648807 -0.43247342 1.8860795 0.10282105 3.3981361 -0.5046439 -2.4054093 -0.6374693 -0.85760015 -0.039672643 -1.441035 0.7931429 -1.3086455 -0.048518047 -0.45977032 1.212093 -0.37533724 -0.0983253 -1.6865811 -1.5320442 1.5604291 -0.5099259 2.0987325 -0.9672133 0.30978018 1.7674807 -0.9070258 -1.8275586 -1.9783802 -0.93908775 3.4155715 -2.9057803 2.422357 0.52678 1.0992212 2.447562 0.82898605 -0.062593654 -4.0390177 0.0644786 1.9186101 -2.0801773 3.4884913 1.5954864 1.0299867 2.3807344 2.7994056 -0.57276446 -1.7258768 1.3047482 4.210358 0.69841874 -0.5982439 -1.3143623 3.185251 3.167465 -1.0802885 -0.062303662 1.282878 2.2622848 2.2712493 -2.9121883 -1.9039016 2.6357644 -5.579942 1.949198 3.3344064 0.22727785 -4.082745 -0.07224693 -2.4618998 -0.07456203 3.9973133 1.269772 1.4997989 -2.9886627 -0.0867531 0.5286999 -3.4286997 -1.8031738 2.1225152 -2.4423993 2.8716474 1.4945047 0.5950723 -0.90135276 -1.2015067 -0.8972994 2.5364344 -1.2051145 1.3220527 -1.9967157 1.6160078 0.54187196 -2.6372986 -1.724241 2.7772498 -1.7525094 -1.0136348 -2.2685409 4.8877873 -0.07652749 -1.194606 1.2290158 0.46544242 0.29635918 6.22982 1.4965174 -1.1023641 -1.5534239 -2.4998734 0.062316775 -0.81524456 0.06780712 0.49041405 -1.7617769 0.5146783 -4.3900704 1.6533219 1.1809921 -0.11565586 1.4168837 -0.20419529 0.5769595 2.4560204 1.9437239 -0.07144964 3.9293568 2.0883422 0.62368226 1.9091302 1.5817254 -0.53443086 1.3320551 -1.2206569 -0.46893662 1.2132447 -4.99031 -1.8804895 -0.9531174 -3.941919 -0.9993591 0.7484171 -2.6266344 1.1576751 -1.7208039 -1.6954508 2.53659 -0.686955 -1.4598782 0.16168667 2.2787862 1.7139215 1.3654009 2.0885386 1.0796508 0.8265802 -2.4458497 -2.1621902 0.6285274 1.2920625 -2.265132 2.1874247 0.73041874 -0.47432327 0.37716255 2.3122816 1.5058519 1.3014082 0.9009626 -1.8372728 0.08864525 2.4185839 -4.6937513 0.012911826 -1.8532513 -0.27346966 -0.9905492 -2.030763 1.2822828 -0.6110181 -0.3575759 0.4696566 -0.11844203 1.2676287 1.4977355 -1.0627844 1.1204275 1.5769575 1.6936225 4.5004916 -1.781832 1.0387263 -0.21370369 -1.4872979 -0.24523053 -1.5277041 -4.218395 -1.5881393 1.1206782 2.9852114 -2.721742 1.538728 -0.3009249 0.73607457 -2.2514172 1.5671227 -0.057450533 2.7329895 -1.4738994 0.5762987 -1.8607575 -0.05289799 0.22795719 0.37873143 1.4212207	Betazole dihydrochloride is the dihydrochloride salt of betazole. It has a role as a histamine agonist, a diagnostic agent and a gastrointestinal drug. It is a hydrochloride and a member of pyrazoles. It contains a betazole.
70679065	2.287305 10.915387 5.0662932 -15.0968 3.4760723 -19.128365 -4.4266706 10.194886 -4.9274592 6.2322288 8.9737625 -20.149366 -3.805608 -2.0139883 -1.8757108 -7.8076262 -3.2565455 4.249725 -27.170122 3.7838504 -15.527745 -14.476196 -5.409267 -26.734667 -8.967855 16.264166 3.0006638 16.74185 -9.960772 -13.415055 4.16508 -10.338035 -1.3381422 15.415691 20.032223 11.680061 -12.612067 28.58655 -5.9371305 13.890965 -9.835372 -16.520622 -2.6468463 -3.4496322 -20.128244 -0.9829528 -5.230137 10.10666 -1.4744349 22.933674 15.862098 6.0304046 14.334275 9.694944 15.861078 -12.138494 3.8616405 2.82998 -0.335254 -7.1508346 -2.9129262 -24.598375 6.195419 25.458488 7.941894 0.71532583 1.8092955 0.026184082 2.4996753 -6.7130117 -0.9139004 1.0777321 -12.901693 12.3795595 -5.362079 -2.1682246 -8.915885 14.723245 1.3178225 5.4206815 -17.117441 -6.661239 -1.2246413 14.183392 7.248805 -3.9383004 12.25693 7.582615 26.728304 -11.451806 3.2845106 9.47128 8.841303 -1.4417189 2.454805 -1.2996112 4.607562 2.9307442 7.1204357 14.179711 13.90082 9.23938 -14.589222 -2.36218 -9.755997 9.02968 0.43816918 7.018091 6.24744 17.631294 -12.124988 10.131921 -13.084931 -3.9005008 9.46097 -7.574151 -5.192714 9.928565 15.145717 21.686218 24.093624 10.549828 -20.066534 -1.2533511 8.2218275 -33.209557 19.502577 24.644331 -3.7671046 12.97366 21.990286 -9.725746 -12.268814 14.069777 20.835531 -4.6712217 9.013751 3.8627803 31.94901 1.8093446 -17.01362 1.4885237 3.2868702 11.766997 29.780762 -31.154305 -12.587727 25.34784 -20.257177 3.133201 10.163009 0.17312518 -17.066088 8.896779 -9.3430805 8.303429 17.770624 22.88923 33.959515 -3.3844776 -24.254345 4.0133505 -13.897367 -15.724101 15.797703 2.3099923 23.9201 17.910141 -11.088216 13.161583 8.942772 22.020884 0.2998087 -1.228631 -7.137924 -2.3607023 30.6863 17.12976 -26.904057 -28.744629 -1.9135859 3.1456122 -13.201991 4.6759458 14.57515 7.398673 -1.1877272 -1.7165573 11.978927 18.45219 8.338985 25.370012 -5.7169194 -0.38997495 -0.43247476 5.358835 1.3043607 14.472554 10.514235 2.6298928 -11.435024 -1.1008712 9.250609 12.50579 5.811477 -15.623616 -0.106902674 1.4287133 0.6435515 3.9040704 -3.882577 -4.4614496 4.4142013 -16.961605 -3.5931828 3.957887 -15.046562 -1.2114835 17.892908 -10.217649 -7.3952575 8.673326 -8.441055 11.679673 -34.613155 -0.5272572 -13.337967 2.5353215 -12.285289 17.871296 -0.41593927 4.605086 -10.930129 -7.007161 2.5281172 -1.0962471 24.301603 1.9806286 -13.41689 -0.11886008 -4.025982 -6.7400184 6.556008 -6.006679 13.0876465 8.569204 3.6488128 -8.989962 -8.562671 12.767917 12.771806 0.2667848 -4.100214 8.707019 4.9087057 -2.612573 10.8759985 -19.323692 -15.443786 -4.019316 0.7805497 -12.751919 -0.08852202 -6.85683 11.273623 -1.5345573 5.0856056 -9.382601 18.614927 -7.8170304 -8.583478 -7.9146323 -0.17253709 4.1633854 10.853135 26.489773 -7.4942255 -10.162369 15.622977 -4.9153047 -9.479555 -3.0054753 -4.182935 -3.2093863 23.114079 3.637497 -1.9843743 -1.1671684 18.046993 12.216718 17.7597 2.624603 20.292204 -4.1650777 6.321153 -21.552828 7.820108 -1.9774346 11.734033 11.570631	N-tetracosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
44237269	3.124662 0.87207174 -0.56433666 -1.9919087 -4.0150185 -0.30386493 -1.5054257 -0.34539306 -1.8686904 2.0530598 3.1547174 0.008219004 0.09913169 0.39855504 -0.12658407 0.9964173 6.9123383 1.0117786 -0.96749234 2.8581533 -3.6306198 -1.1234572 -1.4857651 -4.790467 -3.8123343 -0.097048596 2.1026862 4.72039 -2.0137987 0.8010906 1.6056961 1.9343555 2.9891453 5.923527 3.1300251 1.1811697 2.0771089 -0.88559484 -0.6499598 1.3964598 -1.3557374 1.1749868 0.55555964 -0.7087076 1.7553015 -0.78211194 2.451768 -2.438469 -0.4336359 2.093672 1.9591397 -1.264899 1.9749376 0.13163589 2.213431 4.67738 1.3811171 1.435519 -2.6979172 -0.14400016 2.3222141 -0.95656013 1.2942485 4.7702875 -1.0420376 -1.5650697 0.8947357 2.3051634 0.36325067 0.12112273 -1.2430917 5.2037544 -5.0057445 -0.6624226 0.8550643 -1.5931118 -3.7793179 0.6013254 4.357504 1.6690295 -2.2268662 -0.64853555 -0.018202275 4.6890397 2.6264513 -3.713048 1.1250674 -0.46682 5.723913 -1.7356246 -0.59635 -0.4910253 -0.9078902 4.58588 -1.6092608 3.5218987 -0.40996236 0.9560224 0.45298505 0.44780445 3.292546 -3.6689396 -1.5522645 -1.0752647 2.9380562 -0.56193364 -4.708813 -0.9080702 -1.2099681 6.4305553 -2.5538368 -2.5252888 -2.0790625 -0.6090336 0.94791555 -4.696153 0.23846513 1.4932749 1.2959496 2.5635195 -0.76537466 -0.6330918 -0.6492699 -1.8060564 2.9293573 -4.8234267 7.0083356 1.3867793 -0.37127697 5.124858 2.207868 -0.8158024 -5.826482 4.2758 3.499015 0.4782961 2.062816 2.1684062 4.2088766 2.7503788 -3.360391 -3.9843411 2.0568252 3.9917564 2.1995335 -5.6125717 -2.3747816 4.66106 -3.9500775 1.6964211 -1.9614828 0.22480059 -2.7775736 0.5735618 -0.2954824 -2.3982923 1.6496463 0.7974786 2.4555104 -3.023376 -3.0602238 0.23057193 -5.7078595 -1.4215553 -2.60217 -1.5262444 5.480676 4.1777925 -2.6253493 -2.518734 -1.3687615 1.1474583 1.5617075 -0.62707174 0.94705755 -2.7329726 1.0812557 6.9613748 -2.4705744 1.5443983 2.384273 -0.41767132 -1.325144 1.7484913 2.3754337 -2.9416106 -0.43860406 0.8537505 -0.25594145 1.4170517 3.5568569 1.0923834 2.0923057 -2.4155517 0.21800125 1.8346498 1.2132922 -2.9301162 1.2703279 1.1196387 1.5031323 -1.6870017 2.2977037 2.3980439 -2.8277547 1.5295329 -0.061282597 2.1283293 -0.9418274 2.8635464 2.7809706 1.4682357 0.39602703 0.77858096 4.1897583 3.155734 -1.4614185 -1.9253135 -1.4942919 2.8390305 5.281487 -2.2448409 -1.9206023 -1.6743163 -3.1676538 -2.581976 1.2436872 -1.0216006 -1.0905136 1.2267104 -1.798378 1.1838336 -0.22215486 -1.1582102 1.7230155 3.001833 -0.04126743 1.7102816 0.83678484 -0.620564 2.4964898 -1.0588268 -0.95415473 -0.6904738 -2.081098 -0.42580488 2.0629086 2.199284 -2.2382636 1.0426372 2.9467657 4.503735 2.4851332 1.469061 -2.851499 1.3617935 3.1126297 -4.9074435 2.693084 0.0724819 -3.8208606 1.4528377 -3.259576 -1.5541067 -4.3967047 -1.594101 0.2805043 1.321379 4.8821507 0.62215394 -0.24577825 -0.8559072 0.7341792 2.6279044 3.5330276 -5.42729 -2.4086497 0.69228905 -3.2211456 -0.6085197 -6.431566 -1.2066029 -4.874204 0.30337274 1.7199455 -3.2914684 -2.6493201 -0.46877116 3.76635 0.2492767 4.169165 -2.152125 6.148126 -1.6069767 -1.8167583 -5.712927 0.65914345 1.3629516 1.6220152 0.4573783	(3R)-3-(tert-butylcarbamoyl)piperazin-1-ium is the cation resulting from the protonation of the amino group at the 4 position of (R)-N-tert-butylpiperazine-2-carboxamide. It is a conjugate acid of a (R)-N-tert-butylpiperazine-2-carboxamide.
50994305	3.9498656 3.7620883 -3.3052871 -3.896331 -6.4612346 -4.4201984 -5.688864 -0.04744848 0.9855863 9.391236 8.431851 -11.687091 -2.2670026 13.422675 4.2564397 -1.5814936 9.288532 -4.117102 -10.250606 3.986331 -8.304264 -13.444903 -8.011863 -0.9355166 -8.110985 3.3534362 -0.27077124 17.526014 -1.7220521 -9.808132 1.4526328 0.029958338 -4.3965173 7.5697436 11.611476 1.9063383 -2.97409 5.2117863 -8.60615 0.27863356 -3.1569877 2.0419366 13.973064 -6.0622115 -6.7035465 -4.495662 2.0131016 -0.2730338 -0.35345408 5.6171823 8.1397705 -5.073865 6.8762093 1.9302098 1.4055912 6.813069 2.1644166 4.3944716 -1.1829396 -3.0935483 7.7881136 -10.332481 -1.9334294 14.045291 -4.211483 -3.100157 5.708701 5.6827974 1.1767684 -3.7105813 -7.1221776 2.4427638 -11.308793 -1.9855871 3.9479415 -4.497169 0.051829457 11.263774 4.6005964 6.9518147 -2.2967372 -0.06876239 -0.82418454 9.4513035 3.9533503 -6.957734 4.295899 -5.949668 14.264412 -4.641271 3.1049967 -1.617315 -1.5801861 -0.44082308 -0.294739 8.026091 -0.66548276 5.7450557 -7.931331 -2.2771592 -0.45911914 -9.365836 -6.1545095 0.99262285 4.629066 5.7392077 -6.495993 -8.465134 -3.9607418 9.260446 -10.449316 1.9955332 -2.4906106 -1.1242307 4.851165 -3.5282009 0.5720515 -2.102512 6.2100987 11.053618 5.5658813 3.9112499 -4.075256 0.38133484 8.571399 -13.758797 10.448635 5.620282 -3.6338856 8.013778 8.292129 -0.83291084 -9.533916 0.37448087 8.146132 3.2387125 3.0054517 4.6406307 11.0751505 7.1102014 -7.6936536 -0.3202186 -0.5154263 5.642074 4.0989842 -10.843371 -7.432328 3.3279197 -5.6815224 -1.7572982 -4.686478 -7.282197 -11.57769 5.1792207 4.172189 -4.09082 3.19121 5.8394556 7.6409636 -4.4889894 -2.800826 3.3097491 -5.0018983 -6.9441714 -9.268251 -0.07701559 8.133524 3.1628635 -8.097756 -3.9027128 0.8886049 8.927271 -1.2425612 2.134579 -2.196648 -6.330807 0.074846186 8.346513 -5.6938057 -2.8885107 -1.1819582 6.542103 -6.8508396 -1.9795805 7.336096 2.291807 -9.696138 6.5120816 3.953751 5.9974327 7.4135976 7.363942 2.8417354 -7.835279 4.7124376 -0.7845764 9.216164 1.6423923 2.6393886 3.6436443 1.6755986 -0.8636138 6.0981417 10.446638 1.8761832 4.093484 7.587612 -3.1878998 4.3423743 4.6840134 0.16284397 -0.10940254 -6.957685 -8.512363 2.5654705 0.55769265 -1.095855 0.35928023 1.0007666 1.0871564 5.078319 -7.3894553 -5.6907616 -0.9670341 -3.7670684 -8.275637 -2.0563204 2.6198337 -0.3687962 7.829341 0.9755982 4.109362 2.8290045 -7.2788725 4.668984 1.4710349 5.2490215 -1.1015333 -0.7312939 -11.497161 -6.6652346 2.1432507 -3.8098702 2.1919594 -6.3582067 -1.3381749 -1.3183086 5.096007 -6.430661 -6.841442 3.0349073 2.5972242 -2.502061 1.6983145 -0.68541276 7.838156 6.0967965 -2.021994 1.4615293 0.82187045 -6.3431654 1.6711816 -7.8517942 2.6260622 -2.731271 -3.0713751 3.4635727 -2.4105566 4.4882526 -3.5179694 1.5859838 -4.451711 -5.0958185 10.498656 8.307075 -2.8295605 0.5036321 5.8419037 0.08201931 -7.9426165 -13.517109 -1.8577335 -1.3522552 3.4050374 4.1772738 -4.4903846 -11.982305 2.558971 10.120526 5.224208 7.113252 1.9552372 15.007647 0.60347855 -6.0978675 -14.483481 2.6355367 -2.7373738 0.4121876 7.640657	Cornusalterin F is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-2,7-dien-1-one substituted by an oxo group at position 1. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone and an enone.
4946	-1.5184463 5.7909513 -1.136559 -4.3257074 0.6927957 -5.304137 -5.638218 2.635512 -5.2532706 1.3576488 6.031962 -5.4339733 0.040940173 3.7228625 3.0230446 -2.1113834 -0.13830492 0.3522833 -9.210063 3.4818442 -5.9013023 -1.4177761 0.2104721 -5.853615 -1.098735 0.10913947 -0.10083069 6.97289 -2.6109989 -4.1243086 0.45814478 -2.4360995 -0.094114974 3.2468243 1.0468075 4.9126544 1.8274801 2.6923945 -1.8656095 0.7399281 -2.690648 1.5828294 -0.73232055 -4.4892764 -2.6720953 -2.6996698 6.052407 -2.104569 -0.15954852 4.700038 6.15217 1.8108748 2.6396122 1.7784407 -0.8254014 -1.6762433 0.2766711 -2.0198276 -4.037238 -1.7005559 -0.73579055 -2.0976584 1.8200005 3.9029264 -0.4959396 0.9989813 1.156757 -0.80431426 -0.4169533 2.232287 -0.31184685 4.084504 -3.579225 1.8676577 -2.582617 0.16776958 -3.5712128 5.469115 4.626503 7.763097 -0.03239447 -1.1039947 0.8702494 0.96581054 -0.8952488 -3.065288 2.0205493 -1.0108432 9.026331 -1.4119108 -2.369235 -5.8362517 -0.38286936 1.0377321 1.6711459 3.6445155 -0.8838589 0.81971806 -4.3187466 1.9007922 -0.9805904 -2.6116307 -3.80841 -2.7031465 1.5237402 -0.16699056 -1.1699064 -3.1739233 0.8009514 1.650782 -2.6014907 -5.821722 -6.5541673 -0.8098905 5.4976444 -2.6844912 1.7612381 2.6722245 -0.31388962 4.8682337 1.7777584 -0.016825113 -4.923364 0.14255558 6.144446 -6.939488 4.940554 7.1033225 -1.30684 1.0308623 6.596977 -0.66906387 -6.370142 2.2264762 4.5598793 0.90923476 -4.2692084 -3.552597 2.5245554 2.416718 -3.79261 -2.049049 -1.444628 3.863484 8.450549 -8.3210335 -0.35676783 2.1382403 -5.6755624 1.860496 6.8777742 -3.7574584 -10.535327 3.717653 -1.3505211 0.1327197 2.7032857 1.6070914 2.5329897 -6.889157 -1.7989902 -1.139506 -3.8205283 -4.4424033 5.669966 -1.4883293 7.7913632 3.7005653 -2.1276264 -2.1992443 -1.058209 0.6258679 4.224553 -1.623733 1.8702353 -3.306185 5.0181494 1.5607343 -7.944332 -4.8464303 6.0524745 0.069284916 -4.519795 0.5734865 4.064813 1.9683604 -4.0849776 3.1125467 -0.956668 2.6582499 4.3675547 0.21645807 -0.9472312 -2.8599923 -2.9276962 -1.7868681 2.2576952 0.9785418 -0.16673021 -0.8245824 0.84389037 -6.217001 2.0820422 3.0597198 0.5186485 -0.18909363 -0.51147276 -1.5403684 4.4593983 1.914305 -0.5590712 3.8095891 0.66451687 0.77769005 2.064803 2.4775271 -2.3566608 2.86611 0.7516413 -2.1979086 2.640933 -5.3989744 -4.472911 -2.0664167 -9.022455 0.66889083 4.0398965 0.38534498 -0.87099785 0.3764597 1.4664391 8.026031 0.038805254 -3.2144194 0.33384573 -1.0226442 0.49811697 0.619365 0.32862848 -1.6056746 0.71311975 -1.3652738 0.49828267 -2.315454 2.3065746 -0.30337173 0.26550028 -0.8432758 -3.6936855 4.267468 2.3029583 5.134543 4.7469893 -0.3048978 -4.8472824 -1.268738 3.4035845 -3.5532072 0.4801267 -2.845788 0.28079188 -1.9280026 -3.6945806 2.3430994 -2.3257062 0.7534782 -1.3179088 0.46637198 2.4081953 2.4162908 2.3292058 -3.0483134 -0.4829965 4.015183 10.356266 -1.4657755 2.5336208 2.8712819 1.7743418 -0.56011134 -5.637834 -5.785108 -4.1025505 5.877163 6.1890845 -1.1747776 3.083509 0.064374216 5.2556615 -0.88287425 2.8951688 1.6075735 6.8968782 -5.188899 1.1555858 -5.363476 -1.0460246 1.0818878 0.8032969 3.5903578	Propranolol is a propanolamine that is propan-2-ol substituted by a propan-2-ylamino group at position 1 and a naphthalen-1-yloxy group at position 3. It has a role as a beta-adrenergic antagonist, an anxiolytic drug, an anti-arrhythmia drug, a vasodilator agent, an antihypertensive agent, a xenobiotic, an environmental contaminant and a human blood serum metabolite. It is a secondary amine, a propanolamine and a member of naphthalenes. It derives from a 1-naphthol.
18642216	3.4705563 7.223967 4.0539384 -11.626938 2.4100316 -8.185799 -4.9816165 8.705155 -7.819207 4.682608 9.053927 -12.213191 1.7318138 -6.350065 -3.7406828 -6.300727 -1.6850623 8.84756 -14.188245 -1.2465986 -8.174106 -4.5374465 1.5808594 -19.199223 -3.0852134 10.294302 0.3206255 12.17348 -9.201862 -8.58081 2.1413944 -8.587716 -2.6135771 8.39759 10.1061 8.304334 -8.379039 21.629408 -2.320166 11.282477 -4.799211 -12.887839 -1.1574808 -5.281551 -15.473914 -1.2456933 -4.448499 6.6617503 -1.4140337 11.398045 11.357454 5.9752364 8.356354 8.280781 7.5630136 -10.897951 3.313965 -2.6097088 -0.18992123 -4.245546 -3.6651907 -16.668884 2.0180488 19.232403 8.640618 1.4870733 -0.35971 -2.2229488 6.636575 -1.7347925 -1.2920245 -1.8541 -7.58869 9.533459 -4.0750155 -0.11221263 -2.5718074 9.630449 1.8847932 2.857249 -10.773507 -3.1375933 -0.13138577 10.418056 4.3757844 -0.039210267 6.2595267 6.4841933 19.21213 -9.640199 4.67162 9.702277 7.886956 -1.0242189 1.4195627 -1.5842489 4.014558 -0.655167 9.063417 10.720079 8.687957 6.66361 -7.741211 -1.385776 -14.881367 7.427272 3.1042984 1.6081365 4.484147 14.389369 -6.3610597 7.9737906 -12.113263 -2.6027737 2.1988318 -0.35653982 -2.944036 6.0945697 9.353947 13.155021 17.269516 5.468434 -10.993908 -2.1019974 5.925369 -22.251314 11.619657 16.809444 3.6761084 10.140765 17.447641 -9.938623 -6.699486 8.138058 11.875648 -2.6998458 6.5360556 5.754071 21.238865 0.37434828 -11.519458 1.6048334 -0.32468176 7.0296497 17.930174 -23.658644 -7.7581353 17.089361 -12.424647 3.258378 5.609286 0.94278145 -10.487066 4.0868454 -8.404154 5.976799 10.579805 16.833847 23.895794 -1.8204678 -16.648771 2.532296 -9.368111 -11.904536 11.281541 1.2862195 11.222609 14.325172 -8.60557 12.321544 7.951503 13.780793 -2.7397244 2.0452907 -4.533135 -1.2917045 21.823875 9.016218 -19.727106 -20.385025 2.2254863 1.603191 -8.019653 3.2398465 10.822543 6.891988 -3.0707119 2.2693553 8.192051 13.576936 3.8270319 20.521479 -3.754057 -0.2745226 -1.1730995 0.81124854 2.775045 11.607195 7.601002 2.9099956 -11.46811 -1.8970755 5.609091 6.9746666 2.9755778 -11.408841 1.6080048 1.2760719 -0.34913653 3.054067 -7.4674654 -1.9261976 8.293683 -14.115649 -0.077566914 -0.4730466 -11.355965 -3.3097014 15.065512 -4.9609337 -5.3895144 9.664058 -9.106198 8.828911 -28.394522 3.8876102 -7.7488017 1.9128903 -10.791806 10.674328 1.7252175 3.7795985 -9.341035 -9.035116 1.9081348 2.218256 19.088177 0.9115221 -7.872668 1.8430421 -1.1488863 -4.3466983 5.6722684 -3.9778385 5.4521737 4.4040556 4.3854766 -3.6395707 -6.06822 11.400877 9.533641 -1.7231768 -2.9870758 1.0620732 3.1541286 -4.927945 9.3482685 -12.081106 -9.954976 -6.1156983 2.7809284 -9.610377 0.38949776 -7.1109104 9.907534 -0.7482732 -0.20672609 -9.806802 11.799664 -5.6409683 -8.020146 -6.0386963 3.1172829 4.494583 2.655681 18.32514 -7.2219396 -8.421749 11.353885 -5.9398565 -8.114223 -1.8303807 -4.841003 -3.898265 13.724609 6.66623 3.3471994 -3.4653633 9.959038 7.8548427 14.050247 3.9957335 10.925795 -0.87973964 6.5152454 -13.1235285 8.402175 -1.6431189 6.866043 9.10823	DG(15:0/15:0/0:0) is a 1,2-diacyl-sn-glycerol that has pentadecanoyl as 1- and 2-acyl groups. It is a diacylglycerol 30:0 and a 1,2-diacyl-sn-glycerol. It derives from a pentadecanoic acid.
4539	1.7749598 6.0281696 -4.8914766 -2.127633 -1.3033189 -3.8031044 -9.081969 3.6945353 -0.82975894 0.3322228 4.5503993 -8.115138 -2.703863 10.557167 -0.4817171 0.29896075 7.900794 1.7573297 -8.305457 6.321974 -6.5223103 -1.2069767 -2.8607392 -7.4930725 -0.465649 -1.2824196 0.24852759 6.896231 -3.1795855 -3.0027308 0.4181912 0.20583256 3.7734163 5.9656906 1.0599113 2.424676 3.507053 3.074222 -1.397212 -1.479386 -2.864576 1.2044125 1.8836478 -4.240267 -1.0558804 0.9202539 4.470385 -4.28806 1.4632187 0.42751843 4.3918986 -0.39090532 1.9950328 3.3159056 -4.052852 -0.3055076 -1.919075 -4.464806 -4.752762 -2.8668096 2.2800093 -1.2249041 -1.1180533 3.6527977 -2.152993 1.1417848 0.03729347 2.9905398 0.33969373 2.4598029 0.88023686 0.27437234 -1.4377507 -3.1261923 -1.3559326 -3.4660387 -0.40753987 8.26026 10.994432 6.874299 0.25233334 -5.9673405 0.2821951 4.8489795 2.0669553 -3.8994842 0.46776128 0.7933229 11.644927 -6.1678996 -2.9543111 -4.2111716 -1.0989553 0.17411956 -2.435657 5.081883 -1.0578728 -2.4531455 -5.6843247 3.0858684 -1.3897964 -6.5303397 -6.6562333 -1.4280254 3.16195 1.2106177 1.0025092 -2.161278 -2.4384005 5.08637 -1.2846469 -0.8581057 -1.6096535 -0.60600007 7.3656297 -5.7722015 -0.6040777 2.7213392 4.335405 7.0607653 3.3805687 -3.066683 -7.0203767 -0.65304404 6.2174864 -5.628573 9.981726 6.388372 0.8927108 4.4004693 5.836153 -0.2014001 -12.678105 6.4051476 11.996224 3.9808016 2.259822 -1.8926799 3.989319 8.398158 -2.2976785 -1.198125 0.4557871 5.0369806 7.658453 -5.911563 -5.257829 6.315209 -3.6366138 1.9476314 3.8660274 -2.2499213 -8.350186 0.2566272 -2.5010824 -1.5056963 6.667321 2.8295827 3.4536593 -5.2097387 -3.9009187 -2.8204122 -9.982851 -2.7987297 2.3818107 -8.29985 10.566313 2.754697 -3.707627 -2.2925146 -1.3542371 -1.6673759 8.720213 -2.6165996 3.6563768 -0.70902467 2.380757 3.6598177 -2.6141725 3.219819 6.3441167 -0.02754727 -3.613338 -0.9680528 6.7343693 -2.1357749 -3.9522786 4.356774 -0.5476052 2.2702107 8.717409 -0.9076123 1.5080701 -2.0979016 -5.2521114 -1.6273103 0.4109878 -2.2444227 -1.890798 0.58937263 3.7984674 -3.7978497 -0.31263816 1.3423184 -0.9978427 4.930435 2.5735397 -4.2433023 3.6333456 4.435853 0.09638254 4.874484 1.9575771 4.293831 8.613141 0.09968549 -0.83501196 -1.8207868 -5.254461 -1.6815262 4.363441 -6.218852 -8.45132 -4.977835 -7.317524 -2.1072574 3.077909 -3.4501405 1.5668037 -3.361034 0.4482002 6.533401 2.0985026 -2.6014433 -1.1274452 1.956768 -0.54447913 3.2940705 1.512965 -1.0919508 1.7194517 -9.044746 -7.7183924 3.427044 -2.1028278 -2.7471232 6.4502773 4.2847457 -6.1745734 1.3911356 7.165861 5.9797945 7.108157 -1.5541296 -7.442449 0.39099756 5.198738 -7.158165 3.1215572 -8.404301 -2.8221414 -2.7374928 -6.1748524 5.25642 -8.747108 -1.7302662 -1.6265973 -1.7357072 2.0163271 3.028834 4.143585 -1.2928 0.46637374 7.840034 10.846906 -4.207244 -0.28826284 -0.050882727 -4.405964 -2.9729507 -8.248025 -2.7984858 -4.8315454 4.403023 3.2306633 -4.378903 0.6295926 -1.5611612 2.0678833 -0.07705581 2.1973493 -2.4179916 10.5548315 -4.865245 1.9629786 -7.741895 1.584853 0.3564864 0.8201407 4.1301804	Norfloxacin is a quinolinemonocarboxylic acid with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase. It has a role as an antibacterial drug, a DNA synthesis inhibitor, a xenobiotic and an environmental contaminant. It is a quinolinemonocarboxylic acid, a N-arylpiperazine, a quinolone, a quinolone antibiotic and a fluoroquinolone antibiotic.
33791	-0.1937871 4.440231 -4.1425314 -1.7034957 -0.2862578 -2.4289634 -7.062845 -1.0759254 2.5436273 -5.2142134 5.236984 -3.4595494 -2.5235398 6.715437 0.1808234 1.9996846 6.073358 1.5504605 -10.397773 3.8555427 -3.088475 -4.7497764 0.11640177 -2.1294646 -0.42932528 -1.2111791 -2.5676112 6.940961 2.8717813 -0.6040988 -0.2381978 -3.7747428 7.5267873 6.005812 2.141227 5.6056695 1.8314505 0.19059688 1.3398532 -3.1231568 -3.2105007 -3.8003383 0.89354587 -7.014218 -0.02452971 -2.2805197 4.6369414 -6.5894957 0.452035 1.4369814 3.3068752 0.46895912 5.901925 4.6473823 1.4875109 5.1480083 -5.5245166 -2.2649834 -4.796647 -1.2283318 0.8765075 0.8902068 -0.6416297 4.1946282 -0.58226454 1.0900693 3.2144306 5.8115873 -2.3353562 4.601775 2.3182473 2.4113724 0.46688238 -3.2913938 -0.2299833 -1.2158911 0.58686227 6.686502 9.55725 7.2807856 0.10852812 -3.4989533 0.5715996 0.88725793 -0.9708173 -2.7456832 -0.65910155 0.099229984 8.168474 -2.024865 0.154761 -2.1759596 -0.26157215 0.818123 -3.4128046 4.4159045 -2.6571233 3.804379 -3.6746888 0.8635957 4.829416 -4.0437274 -7.3539615 -2.3425453 2.3736873 0.9954131 -0.30103457 0.6591245 0.21867721 0.6765375 -1.67295 -3.4090295 -0.061746866 -2.69747 3.044051 -2.5113957 -0.06361611 1.1942818 1.3921763 2.5456498 2.4812686 -4.7422667 -4.102319 -1.651388 3.500891 -2.336244 4.2879195 0.27725005 -1.6906369 1.2072836 1.816486 -1.3626521 -7.5524783 4.261375 8.8101425 3.6236396 1.8386824 -0.6095115 3.1481698 4.3002396 1.3587068 -2.4901228 -1.0693499 0.6644246 2.0323577 -5.6609635 -3.5383043 3.8254232 -4.9353895 -3.8183608 3.0228434 -1.1822531 -7.5613346 0.42412874 1.1480473 -0.32301682 7.1311917 -1.9570472 -5.459153 -2.471856 -0.35741252 0.5805108 -4.1346803 -2.5457633 1.3358332 -4.9840236 9.833519 3.1218224 -3.1586537 -2.2498686 -3.388437 1.0448722 6.367675 -4.7806144 0.81749713 -2.9809349 1.2496614 -3.999147 -1.2516412 2.176973 1.2804081 1.9581022 -4.06328 -3.905146 2.4154558 0.45099813 -5.582349 4.127754 1.3103504 -0.6045204 5.1382256 2.3038816 0.1734091 -0.003357336 -4.818838 -1.868621 2.3463354 -6.232851 -1.4689242 -1.4175804 3.0462015 -6.682128 2.5152273 1.1350228 1.6224577 1.6758764 -1.5175447 -1.9626951 3.221602 -1.147166 -4.2533836 6.222908 3.3592916 -0.25528216 3.1004825 -0.5533595 -0.41763312 -1.5517046 -2.9334476 1.8910005 3.9507518 -6.4000416 -2.4464772 0.08965936 0.065031104 -2.5835009 3.496653 -10.71405 4.1568694 -3.9512753 4.32081 3.1505055 4.8346453 0.6271001 0.09936812 0.867898 1.2736795 0.19813661 -1.836606 4.0377994 -1.7270626 -8.348473 -3.2738771 3.5824625 -1.959571 -1.8776104 5.5465183 2.632136 -4.3256216 -2.322115 1.094461 3.1069655 3.060299 -2.2731905 -3.3988733 -3.0051267 5.059644 -0.63879824 3.7253568 -4.1769757 -0.2758127 -1.2291925 -0.6789889 3.3109286 -5.071549 -1.9080389 -0.6502737 1.1507905 1.205437 2.001383 4.0577097 -4.024674 1.9725357 8.034721 7.168162 -4.4978557 1.3554257 5.4149957 -4.020818 -1.6651487 -10.062589 -4.3236217 -4.020348 4.463196 0.21704853 0.7340914 0.6735758 -1.1220242 1.4014876 -3.4699895 0.17446275 4.293146 2.1060653 -4.3396063 5.098691 -0.679509 3.3326156 3.5541716 -1.561003 2.243604	4,5,6,7-tetrachloro-2-benzofuran-1(3H)-one is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one in which all or the hydrogens attached to the benzene ring are replaced by chlorines. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a propan-1-ol, a gamma-lactone, a tetrachlorobenzene and an organic heterobicyclic compound. It derives from a 2-benzofuran-1(3H)-one.
9521	-0.19072892 1.4965131 -1.3406518 0.7417301 2.6756823 -0.72192204 -1.9370672 1.5072237 -1.0316517 0.6174886 -0.6802492 -1.5798088 -1.8197777 -0.22011746 -1.9649783 0.8906703 0.51750404 -0.21241793 -3.2432365 0.50286615 -0.72698164 -0.8709696 -1.8407736 -0.98047763 0.23860125 1.436773 -1.4340641 0.6029359 -0.26933232 -1.5175029 0.9812074 -0.24020895 1.0343779 1.4404826 0.46050265 -0.6605168 -1.6994915 1.7414432 -0.26018426 0.4540067 -0.46104318 -0.618245 -1.3239782 0.42681313 -2.22082 0.2701045 -0.68872803 1.027461 0.294691 1.3260593 -1.8856529 -0.19353965 0.117232084 -0.050673634 -0.41017866 -0.06475061 2.0737274 -0.40212 -0.8450564 -3.0235538 -1.3447776 0.43147197 4.0282817 1.3517329 -0.6540631 0.06959913 0.7044517 1.8118027 -0.94646657 1.1801764 0.38913828 1.6024399 -2.3400438 0.13804796 -0.7326703 -0.5149105 -0.29411128 1.3811176 1.7129595 2.4331892 -2.0784202 -0.04801158 -1.409131 2.6216583 0.59733593 -0.8775265 0.6731134 0.9539925 3.2359672 0.070973225 -0.9650539 0.6188483 -1.8810456 0.5561671 -1.854033 0.10254666 -0.9677868 -0.60029036 1.1485603 2.1379368 0.6189525 1.0818074 -0.28043333 0.060073636 0.7305161 -0.70104414 1.6234946 0.08241734 0.52914876 1.1111581 -1.4066265 -0.23076221 -1.2464521 -0.15751562 1.9797336 -2.0090625 0.6739885 0.14129531 0.1291343 1.1434554 0.3652892 0.67368454 -2.4492102 0.7200376 -0.8119621 -0.87001425 1.8197043 1.4121209 0.20550622 1.9248431 2.0106332 -0.91826934 0.19542406 2.2556872 1.4545319 -0.21623027 -0.8630054 0.48765832 2.6396892 1.2469987 -0.7920307 -0.044775315 0.9695068 1.1549047 1.2365057 -1.6853154 -2.6609163 3.7238517 -4.0685 1.0369487 1.8653505 0.8962709 0.3294453 0.54233485 -2.1121356 1.6092496 4.0030684 1.477274 1.3363454 -0.4363265 -0.9906624 -0.5163207 -2.5739837 -1.3503093 0.90257925 -1.1266884 2.3160424 1.05503 0.33426082 -0.63518393 -0.08697325 0.42427748 1.1584661 -0.81839126 0.6060716 -1.255437 2.2264764 1.3070967 -3.3536747 -2.8649576 0.9731921 -1.0376686 -0.67678326 -2.0050337 3.163439 1.5530133 0.7749675 -0.27829185 0.9341743 0.6399821 3.0783622 1.4122121 -0.29658693 -0.5166737 -1.773382 0.9067033 -0.871943 1.3264492 0.71435267 -0.7639676 -0.88410026 -2.3929012 1.2640507 0.8037372 0.7757147 -0.25412017 -0.49063975 0.87276125 -0.14881156 0.48250848 -0.6088798 1.3494648 0.42628965 -0.9259941 0.12569058 0.8965955 -0.68895286 -0.6462308 -0.5956111 0.03889145 0.47713768 -1.0414473 0.24657322 0.8230988 -2.9035926 -1.4974775 -1.6040353 -0.86163807 -0.3011444 5.760789e-05 -0.6148921 0.8673634 -1.9860951 0.1727769 -0.04763078 2.4369698 1.9188651 0.6027721 0.7405095 0.14186552 -0.18669939 -0.068062805 -0.051747926 1.7168257 1.4314625 -1.3860036 0.55377126 0.27030125 0.3163519 0.4290652 1.5601587 0.4228103 -0.020049188 1.2251949 -0.23265225 -0.6622742 0.7886194 -3.5670872 0.5268129 -0.38788 0.8454859 -1.0736713 -0.29227135 -0.5358664 2.4287827 -0.7728523 1.8557227 0.14728661 0.88914514 0.3289448 -1.5127673 1.4099128 1.103316 -0.62028223 2.1055133 0.5129734 -0.3267163 -1.3374503 -0.7288886 0.83330774 -0.4994635 -2.992702 -0.10389665 -0.95678216 2.5746555 -2.07749 0.9706667 0.8535894 -0.27926588 -0.86298335 1.478903 -1.0677156 2.108955 -0.75793177 0.33692926 -2.5786858 -0.06789452 0.53842556 -0.44771436 1.4484577	Ethylenediamine dihydrochloride is a hydrochloride that is the dihydrochloride of ethylenediamine. It has a role as an allergen. It derives from an ethylenediamine.
9571107	1.4928097 6.7518897 -6.7388897 -1.2000767 -0.5361915 -6.53202 -9.667015 3.300263 1.3278649 3.4659414 5.030896 -10.589492 -3.2674828 12.281485 -0.1477332 -0.23063774 8.583497 0.001115337 -12.886419 9.348728 -6.7075586 -2.6776612 -6.2584777 -7.626125 -4.092629 -2.2469826 -1.1699958 8.892182 -1.9443461 -4.02969 1.5490471 1.4696802 3.353808 7.4219904 5.2533784 1.6662712 2.0498762 5.073109 -0.29114512 -2.2323196 -2.9731655 3.6223168 1.3980534 -1.7668613 -2.9803154 -2.6075602 4.9496512 -4.1599293 0.35820293 2.8130755 6.0307817 -2.134454 2.5240405 4.459643 -1.557254 -0.0014534295 -1.9198512 -4.063214 -5.167568 -4.09214 1.4831297 -2.5090923 0.5338658 5.5956707 -4.1542583 0.23654088 1.2612954 3.9910226 0.3116196 4.1615644 -0.16138501 1.802302 -3.853342 -1.2872179 -1.8997722 -3.4553242 -4.0657487 10.229015 10.715212 8.127824 -2.858274 -7.2621913 0.23324358 7.9141455 1.2027383 -5.355625 2.1727462 0.97615075 12.741878 -7.513436 -3.3360126 -4.2304044 -1.4475709 0.58700234 -3.6109293 2.8401744 0.21885017 -4.448734 -3.1731746 2.60363 0.39915788 -5.4250727 -8.285387 -0.8530009 6.6254954 1.2954384 1.7598579 -3.2710176 -3.6126013 7.5640903 -3.9494154 0.88617694 -1.8652179 -0.99926496 9.64744 -7.4308314 1.1186253 3.0164566 5.820458 7.5149803 4.417893 -2.468659 -8.945663 -1.3770945 5.965608 -6.208049 12.765805 6.2803063 -2.0220332 5.685137 7.3292704 -0.8277452 -12.119522 7.1920247 13.20378 2.0662494 3.8008814 -0.5683962 6.5115037 8.957364 -2.6342137 -1.6097325 0.027241647 5.821422 8.791992 -5.033262 -6.6365323 10.395049 -7.3196425 1.7648871 5.6468787 -1.3797977 -8.056637 1.6333821 -2.1605275 0.35142642 9.439474 4.5177684 4.3180423 -5.8768816 -6.1726956 -3.509123 -10.474268 -2.140044 1.3133624 -10.154811 14.788175 3.5848992 -4.031383 -2.862095 -0.5716778 -2.277209 10.759861 -3.1209784 3.4915352 -2.7498806 3.5174792 3.8101132 -2.3358047 2.2887187 5.5573316 0.48277023 -2.6581817 -3.5956306 8.000218 -1.8851346 -3.757518 1.7741624 1.7116466 1.5612789 10.944547 -0.5858707 1.0712676 -2.8464656 -5.517014 1.2392884 0.46220496 -2.8196907 0.13623226 0.9066111 2.6294496 -4.901653 1.4947393 3.8995209 1.519681 4.8606286 1.9937992 -3.7767828 4.8851843 5.577673 -0.9451294 5.7365584 1.9485143 4.1435027 6.845284 4.7976527 -0.67492133 0.07030481 -5.079782 -1.9556448 3.478821 -10.7326355 -5.7826138 -2.328237 -8.128842 -3.3221076 2.1141708 -4.9095426 1.0215923 -2.0787325 -0.8045509 7.0112514 1.3240621 -1.8026655 -1.0006437 3.8904662 1.0260046 3.5025659 1.3134322 -0.61881876 1.1345899 -10.04981 -6.4193497 2.9997907 -1.7047963 -3.424807 5.626385 2.8728201 -5.257457 -0.29790974 6.316656 4.8723397 6.8658323 0.87730634 -6.0680466 2.993722 4.1624327 -11.143175 3.3962274 -5.420377 -3.4925847 -3.1095192 -6.264779 3.0101402 -7.79011 -3.0464272 -1.1649905 0.5911198 1.6000202 3.517973 1.7226632 -0.45342675 1.5454721 7.309656 12.481005 -5.345821 1.4766886 -1.6926372 -4.044155 -3.5446029 -8.256858 -6.0570974 -4.3221617 3.06016 2.9555662 -7.196512 -0.76245165 -1.4214692 2.7577214 -1.3109398 2.4172971 -3.85707 11.82379 -5.108142 1.7407426 -9.397871 1.5165989 1.0857809 -0.023856502 5.891878	Gemifloxacin is a 1,4-dihydro-1,8-naphthyridine with a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a substituted pyrrolin-1-yl group at the 7-position. It has a role as a topoisomerase IV inhibitor, an antimicrobial agent and an antibacterial drug. It is a monocarboxylic acid, a 1,8-naphthyridine derivative, a quinolone antibiotic and a fluoroquinolone antibiotic.
23724536	-1.6916978 9.415711 -4.439299 1.8609805 -1.3811474 -19.921753 -7.301314 -0.32530186 7.9659805 14.062531 2.844498 -5.234917 -9.004296 20.861862 12.23277 -1.1393704 10.75622 -6.583921 -33.437443 15.282547 -11.190166 -23.96563 -13.159474 -2.175632 -10.531879 4.416704 -3.2157357 13.831947 3.8767426 -16.017277 4.3598733 -3.8909416 -1.5043384 14.007267 25.19475 -0.8397139 -6.4488087 17.369207 -4.512509 -4.030492 -11.407705 8.82252 6.6435537 -5.964303 -0.6364304 -8.989384 0.64449525 -0.48658502 2.6863565 23.373999 13.269556 -10.021621 18.869911 -2.019755 15.862764 4.330055 -6.240055 5.4357657 -8.417022 -0.5958611 6.3737607 -7.3861485 -2.721499 16.938076 -7.5417128 -2.3390827 4.983858 10.165257 1.7212677 -10.058555 -4.0709887 5.0612574 -17.61067 5.5717015 2.8533275 -8.864703 -16.130339 16.870798 2.2432723 10.399275 -12.845401 -3.23134 2.4415467 8.06883 8.229461 -8.008888 11.714298 -5.2860165 15.440878 -8.972123 -2.3112376 4.55789 0.81602514 1.4694475 -5.4839435 0.17485243 2.479061 4.264021 3.9043052 -9.539985 6.2963133 -10.306657 -14.581745 0.33464724 15.168101 7.952724 0.4678982 -10.761849 -5.3851404 7.5231767 -12.946402 1.8208393 -2.635281 -4.240507 18.443422 -9.586768 0.8836526 6.481381 12.691319 6.3798046 11.77783 3.4499428 -12.353006 -2.9515011 14.111265 -30.921154 26.084639 7.449502 -14.687946 13.590955 9.992813 5.0200286 -20.203209 19.89398 26.394987 8.779341 8.800897 1.0356883 11.890956 19.237785 -6.9785085 -1.5628836 -2.679708 3.559867 20.352057 -4.132703 -6.669952 16.193226 -17.521595 1.6358253 9.512293 -1.7943044 -19.876106 6.545817 -5.1194363 -0.4208586 20.499031 7.990752 18.750748 -10.377809 -19.70285 3.1298957 -12.650044 -1.0377413 7.492479 -3.3660808 30.226542 15.66101 -19.220978 -1.285549 11.362859 16.825468 6.855682 3.9843104 -1.4852469 -5.046582 9.271095 13.092827 -3.558669 2.3926947 -8.08911 6.310601 -13.01395 -3.1307864 4.603309 -10.654701 -8.832557 0.2730278 2.4662855 0.107414424 8.743349 6.0022826 2.2116315 7.2381725 5.0296435 2.5081735 6.062374 0.3328006 2.955713 9.457888 2.9008815 -8.517126 5.9622755 17.020956 6.6070833 1.8123105 -0.6135919 -3.470032 -0.70421314 7.613348 2.337116 0.201579 -2.343755 -8.9119625 -3.308863 9.40107 0.29784122 2.2895517 -1.8193907 -11.3683815 -1.7762276 -9.547878 -1.3088902 6.954275 -7.613456 -13.758034 -11.953578 0.550954 4.6087747 1.4294499 5.753963 5.241553 7.892054 -3.5069623 -3.2585258 3.1176858 12.745953 -2.9846747 -14.844715 -13.129133 -7.70614 -2.7065363 -4.4223413 0.23308776 2.49255 -1.3239841 3.0323713 -5.8943367 -6.6000776 -13.129157 7.9854255 4.7240276 -5.513051 11.005742 9.712291 9.696369 6.8723764 -16.013672 -5.9856234 2.8005257 -12.195499 -0.56130075 -8.904422 -4.161722 -4.6448817 -4.183098 6.2110953 -2.2675037 9.524933 4.9324265 0.47555453 -4.9834876 -0.5490719 -1.0450258 15.626899 3.2821674 -0.13240182 -2.9846268 7.30732 1.116054 -9.246483 -6.3767114 2.00228 11.20483 8.202408 -12.010096 -8.088195 -4.5217323 13.9044695 6.5609417 -2.9508018 -8.136048 23.975977 -3.0352974 0.2511276 -20.084887 2.657005 -5.7377844 1.2023647 9.455392	Mycinamicin III is a mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2-O-methylated 6-deoxysugar javose.
11024113	4.5854473 9.780882 -2.4373426 -1.9791162 -3.021211 -7.1294823 -12.480943 0.21077493 -1.165747 6.1171594 5.6097155 -6.035758 -0.16937895 11.838318 2.1996508 2.3288164 8.172897 3.127447 -4.0872836 6.2104416 -3.103428 0.51608133 -8.011313 -6.3949637 -4.166504 -0.24227142 0.78695637 12.776819 -3.2836387 -3.9550145 -0.043760262 -2.723603 0.07600778 4.425045 4.7548876 0.21941642 1.8270752 2.7058623 -4.183358 -1.9588273 -3.9592729 1.3816528 10.100493 0.56352514 -1.1339593 -4.097039 4.8316517 -3.7815084 -1.3976384 -1.533783 6.8169475 -5.4819684 3.5278938 -0.78234065 -3.6498802 0.07020535 -3.1136212 0.35775554 -3.7630684 -1.8644143 2.8444161 -2.2702951 -5.9916067 8.979333 -0.61578023 -2.5214005 -2.469093 1.8039951 -1.2470429 0.2583669 -1.7064294 2.323174 0.1364041 -0.84515727 2.6594038 -4.4411263 -3.269832 10.978889 8.226945 6.49378 2.1825774 -3.473307 2.6878507 6.72263 -0.94891936 -5.0188594 4.0723953 -3.629011 12.727126 -6.977312 1.0799624 -2.6972628 -0.5804986 0.40533012 -4.643281 4.8386965 -3.6989563 -0.21168797 -7.3777266 -0.7940856 -1.0677891 -6.2221165 -8.445854 0.459856 5.3689847 3.7806242 -0.9293029 -6.124771 -2.881894 6.515922 -1.2340345 -1.7039795 -0.50790405 -3.4013958 9.975838 -5.015695 -1.5681454 1.1313368 4.9327583 5.8633227 1.3652433 0.15663822 -5.346698 0.8596891 8.977571 -10.010728 8.480747 5.52646 0.10124314 5.963387 2.9258478 -0.8037193 -10.419003 3.158885 10.061657 3.647985 3.8694563 0.51220393 3.2563508 6.667691 -3.346645 1.1498305 4.4242673 2.7049046 7.197206 -2.743852 -5.267638 7.709217 -4.2006583 2.641085 4.613211 -3.5790455 -9.553136 -0.6167203 0.6317294 -1.3756034 3.0671787 3.9609175 4.4617825 -3.9285629 -5.63746 -0.11879547 -9.340335 -2.8685853 -3.895474 -3.4955378 12.664978 3.3265433 -5.7376666 -3.8647869 -1.8325108 -1.1271296 6.728489 -0.9826735 1.4508494 -1.050924 1.003185 5.5965548 -3.9830205 7.3042297 2.0458827 2.5386045 -6.59206 -3.9762344 4.444825 -3.7271974 -4.1059313 3.4805424 -1.9494325 1.6684499 9.218635 0.47747058 2.0651488 -3.0551019 -3.1120117 3.5087721 4.6759048 -2.678347 1.7942486 4.246765 7.3059206 -5.9502816 2.532121 3.6215994 6.527415 3.6895566 3.89219 -6.9739685 3.8631482 5.0474205 2.9394722 3.0893104 -0.2793179 -0.15208822 2.6079485 0.9595636 0.74132925 -2.2244487 -2.6509275 -2.7389886 7.6413693 -10.51081 -2.6842148 -4.0757966 -5.952009 -5.8344812 2.1139257 -4.024306 1.5617151 -0.802799 4.63174 3.671509 6.7803392 -1.1426666 1.2087014 1.6170483 -1.0775838 1.726129 -1.4516708 -3.9208927 -2.91052 -9.49544 -7.103444 1.0659752 -4.2615952 -2.3249977 1.7617384 3.7808201 -3.5041132 -0.47398853 6.4206448 8.182064 3.1124554 -2.3935788 -1.2424364 1.8176221 4.5658703 -5.707323 -1.7949327 -5.251812 -2.8180387 -2.8012629 -6.9565988 0.45811465 -8.440151 -3.5339375 -0.40707836 -0.27577603 2.4403517 2.6196344 0.54301727 -1.8644509 -2.4372818 9.440264 9.308671 -2.6382327 0.9480527 1.8859147 -5.7352047 -5.7837954 -11.03705 -3.3558607 -6.441953 3.025897 2.1377008 -5.751146 -3.709016 0.107392445 4.9097056 0.9724113 -0.49229404 0.55291307 12.360918 -0.3979985 3.4025564 -7.242588 3.6528726 -2.1124809 1.3610886 5.331166	Isostrychnine is a monoterpenoid indole alkaloid with formula C21H22N2O2, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite and an antineoplastic agent. It is a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a delta-lactam, a tertiary amino compound, an olefinic compound and a primary alcohol.
135442967	-7.124737 3.0988343 -11.457 -2.181397 2.9625397 -26.14116 -15.298275 9.103154 -5.8579435 15.789452 23.843601 -24.777035 -3.5764508 15.588291 18.343565 -12.420977 -0.642906 -2.5066671 -36.68952 11.489814 -22.400372 -8.060344 1.1374487 -13.216177 1.5366246 -6.5262804 -2.0017533 15.624131 -21.172358 -12.263356 -12.165715 -3.9995527 1.3422735 16.214859 -1.8637959 13.755174 -5.802142 12.686573 -1.1647928 -1.7311707 -5.6485963 0.2030347 0.61511815 3.7013068 -10.017508 -0.34464198 25.640179 -14.770828 -13.978297 16.70466 15.063314 6.7815304 15.259005 13.694942 -2.5153632 6.1033564 -21.892906 -2.7395134 -13.693117 -8.123832 10.768535 -1.7978194 -2.6493673 -6.8341465 -13.883956 5.422188 6.8798475 6.2705975 -0.41688192 7.393262 12.668742 -8.298648 -6.2533736 2.132767 -11.190184 -12.567907 -19.469046 18.469694 27.697956 27.243176 7.118221 -18.05874 -9.452999 7.74573 -6.4335876 -4.2537947 -10.327934 9.40778 20.283636 0.41480693 0.57731104 -10.600822 -15.272475 4.6920114 0.014433786 7.4014735 23.606153 -13.903084 -11.281097 10.307983 -15.9175825 -0.34520176 -21.772175 3.989109 8.834136 -2.5501156 -2.3169286 -14.247218 9.1005945 5.507526 -36.32465 4.238964 -3.3862257 -9.574542 16.75816 3.0281084 8.903227 0.42527568 -6.0859914 28.460564 17.77701 -8.314855 -17.802332 -19.913721 19.617098 -8.882099 19.70534 8.611821 1.6551079 11.781764 12.329789 -6.6188736 -7.3130174 8.461211 5.980054 -2.0967038 10.002071 -20.083004 6.3493304 13.050823 -17.16142 -4.565039 0.8270849 1.78781 35.045807 -3.3010805 -14.127636 15.032343 -10.155907 -4.8938026 24.952225 -18.657238 -8.40179 -9.9064665 -2.8161583 4.016814 12.325155 -1.6490606 3.122743 -2.3854218 -2.061907 -1.501241 -18.577015 6.3051095 18.982588 -12.571092 21.36055 6.2994123 -14.403389 -10.124355 14.569808 4.5622215 16.097725 -4.9532104 5.1665134 2.5223744 25.276052 11.661487 -10.737803 -7.118702 9.609037 15.480358 -13.10847 -6.7140636 6.521806 10.37231 -11.000151 9.31376 4.815544 0.8670533 23.027044 11.786051 9.234634 7.052228 -18.314665 -9.355394 13.295189 1.5418445 -4.5515537 -9.330259 -9.217049 -37.561554 16.533543 18.183603 7.967003 9.298078 0.06498107 -2.7225344 19.36806 16.976124 -19.474663 17.220146 -1.1994011 8.047596 12.289993 3.7096672 -0.18671566 4.1485147 -9.106211 -8.1894 -5.7730236 -21.826708 -18.19148 -0.5926942 -11.968758 -10.17508 16.412271 -2.5305896 12.004736 -3.708864 4.7959194 30.149164 0.6476259 4.24982 -5.4719763 2.58924 1.743675 0.17739846 -5.4787517 -5.9155293 7.8140764 -18.74885 -6.89692 0.8724215 -4.694457 0.8819604 24.40421 -7.3597274 -7.2155766 8.374069 -0.92096233 17.262348 16.137047 1.6448181 -21.010023 -0.88485026 3.0919495 -14.034426 5.6775303 -11.748819 8.662508 -13.678375 0.6920654 9.568998 -10.343632 -8.526564 -4.6081853 14.279879 1.331717 17.251831 6.059935 -7.8228364 3.4290564 34.49874 30.219969 -8.080619 12.068845 6.4712343 13.640655 -4.6930814 -20.24228 -21.888697 -14.646889 15.939308 31.754805 -20.077724 20.586164 -2.7668684 19.69518 5.1725607 20.214586 -7.896727 22.196062 -8.583517 4.0719504 -8.977061 -2.9221 8.284144 19.226511 6.7384677	Remazole black-GR is a bis(azo) compound with two aryldiazenyl moieties placed at positions 2 and 7 of a multi-substituted naphthalene. It has a role as a dye. It is a bis(azo) compound, a sulfone and an organic sodium salt. It contains a remazole black-GR (4-).
102571768	5.1918683 9.690778 1.7067759 -6.1541095 -3.4998343 -6.2752233 -7.240893 1.4234167 -10.919096 8.048893 13.259128 -5.842016 4.931294 3.2730353 2.3193545 -4.660032 5.7302375 5.48769 -12.810599 3.8803952 -2.415689 -3.154546 -0.49083364 -8.357643 -6.63554 5.437282 4.6370497 11.878285 -4.7554626 -6.7949514 -1.0187104 -6.2151623 -4.597402 4.635355 14.441457 7.3367753 0.8060708 7.0259776 -0.26851556 5.8402066 2.0651705 -8.0389 -1.0967879 -0.26031464 -7.716027 4.1021476 -0.24032488 1.1770939 -3.5999875 2.5864537 8.844239 6.0054374 6.8283215 6.0696607 1.7561158 -4.4058113 -2.0784807 1.1572925 0.66822684 -4.7521253 1.1737653 -8.337075 -1.5560603 9.921057 2.7302623 0.6523398 3.4668524 -0.31476313 5.1102586 -10.761561 6.1718025 -1.0129094 -5.2316494 -0.14974105 -1.944181 3.447533 -4.5824485 7.582078 3.9174821 3.037003 -3.4087954 0.77404547 2.641078 10.354296 2.055516 -1.446843 -3.1922913 -0.98593867 9.299552 -6.964854 2.8009832 2.7819064 7.5533304 -2.7443595 -2.9478695 1.3351282 -1.3335643 1.2212709 -0.31152028 2.9485362 4.8751364 -0.39684743 -5.8629794 -2.1752741 -6.783839 5.6514606 -2.1534526 1.3775053 4.4374557 5.9993086 -5.2402134 -0.48590642 -11.728052 -5.5795536 -0.9267016 2.0304894 -8.082633 7.4185843 6.147435 8.99623 13.569417 -1.0249903 4.4195213 1.8596599 9.196847 -17.63478 9.327358 12.965635 -5.5391135 9.2401 9.605251 -6.6462865 -4.5348945 1.7211608 7.888184 -5.4420185 3.243251 -0.7241258 11.711196 3.8379133 -1.6168013 0.27273124 3.602277 5.7204404 8.294873 -14.355596 -3.02678 8.309014 -6.562815 -2.0313256 -2.2642574 -2.6576233 -10.915847 2.5360641 -0.62236035 -0.4584338 -1.1408904 8.431914 12.907866 -2.77996 -10.559548 7.795121 0.4667167 -5.190089 9.413188 0.3493165 1.7373489 9.720097 -2.7211437 5.1774945 -1.5517024 8.477341 -0.95273995 3.6299796 -1.1330564 3.0966444 11.253698 3.1464944 -4.4702506 -4.8040075 1.9757174 3.0513515 -6.4277444 -0.5954315 6.488023 1.9213529 -5.3314023 -1.7765865 3.8731103 7.029831 2.826045 10.993568 1.5356729 -2.833851 3.3671422 6.6620045 7.3528767 3.0496774 5.8796 2.1066945 1.6096965 2.4299128 1.7218357 -0.73235065 3.6002579 -4.5185328 1.2080674 -6.2877254 4.7068434 -3.1032498 -2.3816576 3.1341424 7.717764 -8.15963 4.818175 -4.1405153 1.5919327 -7.9808598 5.034459 -3.6661894 -2.8093174 8.916188 -5.264156 3.7730477 -14.867122 4.5439806 -7.807215 -1.2939396 -4.5314837 5.3838234 4.886729 1.8860075 0.5811256 -5.0722656 4.514423 -1.682044 7.9991617 -4.6826997 -7.4361124 -8.233395 -3.0496323 -1.658573 1.6258578 -4.446662 0.64092463 5.5106297 -3.8735106 0.9848654 -4.4452696 11.11149 9.043993 2.776602 -0.62127656 2.7650735 3.7912774 -6.134648 10.403562 -0.87955606 -9.1508465 -5.9869537 6.042373 -5.0734344 -4.302719 -4.37887 1.4796757 3.857373 8.647781 -3.0760603 8.721571 -2.4781225 -4.823215 -1.7677549 0.3959372 2.5876956 -1.1910964 11.943746 0.86407703 3.3195374 6.798541 -4.955347 -7.793637 7.512319 -4.0424933 3.1696932 7.6871867 7.479685 0.83714294 -3.8305435 7.2865477 7.4484797 5.628867 2.4959462 4.5289154 -2.0372858 2.572189 -0.40354875 0.7788039 2.40086 2.0153687 1.1009809	11(R)-HEPE(1-) is an icosanoid anion that is the conjugate base of 11(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as an algal metabolite, a human xenobiotic metabolite and an anti-inflammatory agent. It is an icosanoid anion, a long-chain fatty acid anion, a HEPE(1-) and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of an 11(R)-HEPE.
132282116	1.337144 2.4961944 1.6870053 -2.292779 -1.1107583 -7.3893757 -0.541461 1.6446255 3.0000353 2.9016209 1.060741 -1.9971969 -3.0331056 1.8071117 0.40582338 -0.6284108 3.286055 -1.8127826 -10.16827 4.4113407 -4.396118 -9.299265 -4.6518817 -4.7515717 -3.9654071 2.4030404 1.6397771 5.8780766 -0.42564034 -4.471042 -0.9249951 -3.326528 0.81951344 4.471891 7.3311343 1.8693649 -1.5152897 7.232152 -1.245784 2.956866 -5.7737193 0.32517558 1.5274796 0.19823624 -2.7981913 0.33584487 0.26957434 0.7275977 -0.71428156 7.1465077 4.4980307 -1.8049697 4.780919 1.0576808 5.6557016 0.750056 -0.25192237 2.1964324 -1.0966107 0.0045432597 0.91562355 -3.1903043 0.12536067 4.5498843 -1.955377 -0.9773462 2.149125 1.5476999 2.1827784 -3.5579338 1.401281 3.444593 -6.1250544 2.0418525 -0.92430913 -2.7320597 -7.678317 4.544717 0.46584907 2.8423393 -5.7477465 -5.1294518 -1.200169 1.9089682 3.1487715 -2.536239 1.3883109 1.9112473 4.133149 -2.1901069 -1.1215534 1.8909066 0.92502475 1.6553836 -2.3864326 -0.5464607 3.1725864 -1.3549567 0.47133183 -2.129537 4.1861467 -1.1968737 -4.971536 -2.720069 1.3471842 2.167057 -2.207681 -3.0802135 0.22199789 4.941218 -4.35642 0.60909593 -1.2532043 0.23132503 5.9184585 -3.0105476 -0.0010115504 2.1700804 3.8366604 3.4534664 5.361065 0.088644244 -4.823804 -3.0062757 2.2858868 -10.261538 7.8583894 4.4309096 -4.956405 3.8397238 2.416214 -0.68815714 -7.5118365 6.901692 8.568456 2.412475 2.606832 -0.17911367 8.871322 6.149885 -3.0532165 0.087322965 -0.8721117 3.8042989 8.248612 -5.3497767 -3.5135863 7.979213 -4.9329915 1.8144587 3.186192 2.6622531 -4.8928003 -0.36269265 -1.3556321 2.5723016 8.444421 4.74576 8.915969 -3.3214307 -10.880635 1.1158458 -3.6149101 -2.3030782 1.6189895 -2.984824 9.793139 5.417135 -6.4315248 1.4898235 3.5599003 5.5312843 2.6830878 0.10802362 -0.9606476 -0.54136866 7.698294 6.30001 -1.9441751 -3.125685 -0.18726054 0.3675902 -6.2312093 1.1687348 2.3256311 -0.5256603 -2.071593 -1.5804447 0.66652024 1.9031911 5.072462 5.938282 1.4905225 0.5772978 -1.349288 2.5478044 2.3587809 2.3831873 1.4770771 0.5214245 -3.3569772 -0.31832847 3.7551694 6.7533693 1.8084205 -1.529506 -0.40190428 0.6141799 -0.2668808 3.9944453 0.46216154 -1.8056006 -2.6934166 -3.7927399 0.19104928 2.8538833 -2.0341797 -2.7928715 1.5036033 -1.3613126 -0.5327233 2.1997 -2.5784347 4.496175 -5.4865694 -2.4191241 -3.5676188 2.1804445 -0.4988731 0.2613938 1.489002 1.1348734 -0.86478585 -1.3911602 -0.3318345 0.7665624 7.001894 -0.8628187 -5.4723306 -3.0149677 0.31961364 -0.11421415 -1.4824584 -0.26105517 4.1595564 -0.7926213 0.794936 -0.31567913 -1.5243429 -1.4746479 4.772609 1.9542485 -2.5634096 1.913769 1.4957323 2.1771195 3.7240973 -5.780563 -2.1967824 -0.7422651 -1.9737535 -4.168572 0.26868048 -1.2168698 1.3862801 -0.6183519 2.038043 -0.3209738 4.3394556 -1.9736848 -1.5725236 0.86233354 4.0201015 1.6713955 5.95478 4.752316 -0.40243953 -3.8843763 -0.2667269 1.0561659 -1.7736175 -1.1267409 0.9661078 -1.2034929 3.288432 -3.9214058 -1.2981683 -2.873328 5.635145 0.26353925 4.165723 -2.1184857 7.6750813 -1.6877887 1.1043679 -7.565781 0.445821 -1.0773497 3.800701 3.7626069	Bkos#9(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of bkos#9, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid ascaroside anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a bkos#9.
25201814	10.239866 21.098537 7.8254576 -13.873817 9.425307 -26.123695 -5.892418 21.568222 0.25969258 15.5039 20.486406 -20.714308 -1.0390303 3.216599 3.2740963 -14.573015 2.0202234 5.0974956 -36.622986 9.283501 -25.761086 -20.243061 -17.445616 -28.378078 -17.759583 15.988477 4.0529385 23.125708 -13.535446 -18.539314 0.013379157 -6.9056044 2.0208027 19.821234 23.322847 12.779487 -2.057227 32.34423 -2.7627273 12.24815 -15.987879 -10.449007 -3.868172 -9.403513 -25.844809 0.5123345 4.9674873 2.5805042 -4.386708 12.794268 28.071543 2.349181 18.643208 15.444273 22.435009 -13.273757 4.7570653 -4.1798477 -7.8933134 -13.904169 3.5518126 -21.84128 9.008697 24.02174 4.779149 -0.6804954 5.5049915 0.025161613 7.6797376 -0.37777027 -0.5288901 3.9143784 -22.028679 13.330598 -3.6750202 2.4373248 -17.349108 11.732699 6.5345917 6.0414467 -14.723215 -12.695334 -0.87866986 13.326753 4.3916125 -2.1182318 16.102709 11.3057375 25.96152 -13.739341 -1.1823199 6.9936085 11.689672 1.1355278 -6.6185455 -1.2235382 16.126278 -2.0127103 11.346696 12.206359 14.600624 13.754471 -14.410799 -1.0972207 -12.066882 2.7251372 3.6991584 -0.26937622 11.992401 29.82417 -22.002485 2.8059015 -18.31527 -3.5219789 16.554935 -0.76622444 -3.3119657 2.7413821 19.484959 21.542873 30.157187 1.1880134 -32.0 -1.1916755 14.55174 -35.987892 32.852844 24.359598 0.87589836 25.22523 23.533607 -8.204865 -19.357763 21.188257 29.15986 -0.66458523 13.672571 2.803024 37.106544 12.775274 -7.5044775 -4.4674306 4.561278 20.5093 36.135708 -35.22219 -9.585854 36.16845 -28.907019 4.0736 18.205349 1.4231019 -26.886412 3.9302342 -11.65951 8.697581 22.70699 29.659021 35.04216 -9.779756 -21.30181 4.6684628 -25.828176 -17.716585 16.762638 -9.717572 30.252544 20.776188 -21.64309 6.418953 10.968377 19.757008 8.55382 -6.6116076 -0.91011524 -7.864353 35.108784 13.48355 -11.774358 -18.984123 2.9095066 1.1754863 -10.556963 -2.0714238 18.185577 5.090695 -4.6661415 -2.3951519 8.906649 9.062045 15.832557 24.433811 -2.0620525 -3.058947 -8.95352 5.5130525 1.8938179 3.8763616 2.5988736 -0.08732695 -16.544699 -12.065326 14.071651 20.203829 4.206575 -5.0411305 3.6059198 -2.2068965 12.421367 13.170226 -2.5416362 1.5804238 5.775468 -6.033958 -0.76188946 8.911553 -12.012025 5.810976 21.038675 -3.9373832 -5.858041 -2.947767 -13.767694 10.839718 -33.69449 -8.407977 -8.166949 -0.91838336 -5.888133 5.947478 -2.7985048 14.369693 -11.571521 -10.589005 1.857326 2.4905276 29.06793 -3.7790554 -4.7518554 -1.7709137 6.504301 -4.300004 2.2093763 -9.457338 15.498341 3.0243256 6.937307 -8.869026 -6.989503 6.458553 18.721113 5.5716925 4.5350633 1.887572 -1.4066666 5.394834 9.808435 -26.511986 -12.134007 -9.117493 0.24149805 -13.224648 -2.7609174 -7.8722835 12.615012 -4.7356167 5.1753893 -4.2159333 17.071045 -8.82046 -6.165183 2.0915549 15.679632 1.9015759 21.023596 15.414617 -5.084009 -17.655153 8.103682 -1.3568189 -2.465239 -9.278618 -12.400499 -3.0479958 21.41504 -4.160216 1.3678638 -7.6867943 13.4045515 1.0713519 24.512287 3.594101 19.161638 -5.1211023 7.925547 -23.150904 3.4908984 8.199852 10.216682 12.829455	Tetracosanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of tetracosanoyl-CoA. The major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a tetracosanoyl-CoA.
70678924	4.4958982 13.054459 0.25786358 -0.08863984 1.1489446 -17.353537 1.4193649 7.4137497 13.052293 3.3773248 5.1943665 -7.7047496 -6.0682926 15.185114 3.1031456 -2.878423 6.3961983 -2.6560285 -25.186771 11.895569 -9.574892 -15.526627 -11.670936 -4.327988 -11.034766 1.4056052 -0.6186186 10.188849 -1.5309932 -9.362163 -0.1566231 -0.7365871 3.3724542 9.362401 17.130335 2.641537 0.7042439 9.468678 -3.2524235 -2.2364314 -8.673067 5.027716 0.07531069 -5.37839 -6.801726 1.5547553 3.5423987 1.8649119 0.9674338 7.9589252 12.3491 -5.7435837 8.356808 3.6407056 12.556927 -4.150778 -3.7628572 -0.30144638 -8.686318 -2.472509 3.6516685 -3.8772938 2.7732162 7.2677436 -5.007402 0.44589743 2.9755068 5.8220587 3.6122904 -6.2018886 1.9895564 4.9280467 -12.285944 4.058322 0.2531269 -3.3932016 -16.091854 10.233328 4.229814 5.026645 -6.7781496 -9.642476 -0.17955777 3.0969336 -1.187489 -2.3016865 12.010492 3.6233776 8.764641 -6.809589 -3.1119773 0.621305 1.9688078 1.2652872 -6.5971785 1.1598829 10.554107 0.19201902 3.4985783 -2.7775815 6.0101795 0.018934906 -13.703911 -1.3721837 7.699353 0.67858773 1.615607 -4.1030912 1.9498506 9.582829 -10.228208 -0.09705582 1.0474004 -1.0695254 15.100874 -4.4666705 -1.2623158 -0.39151943 10.872654 6.2687125 11.925226 0.35803694 -17.768904 -3.4234886 7.8922663 -19.02658 18.204311 8.674309 -5.365666 11.664587 4.2532234 2.8206062 -15.745998 13.703683 22.193275 3.324481 12.180363 -0.016548544 13.991667 16.190159 -1.1602957 -2.916844 -0.3737165 5.7196603 21.271267 -6.048998 -4.4802513 19.312431 -12.944749 1.1007581 10.682478 4.796715 -18.840546 -1.177159 -1.201581 4.3531985 16.434595 11.378857 13.030694 -7.089382 -12.3352785 1.9441723 -16.828072 -1.8931711 4.466338 -8.1967 23.704182 8.040024 -13.04353 -2.7667372 8.198397 9.592682 8.752429 -4.652448 -2.043217 -2.8567674 14.276423 9.555141 5.4292607 3.671258 -6.513463 2.6799538 -7.210719 -1.3840915 3.083902 -5.165403 1.003299 -3.9402905 1.3567746 -3.0424743 7.8569183 8.0293865 2.251344 1.0266913 -3.974327 5.8140745 1.6229386 -3.2897005 -4.004865 1.7047341 -3.4304922 -5.609042 6.5756006 12.445064 7.4718475 4.690251 -0.5650395 -3.2424414 5.1542373 9.832075 4.138998 -0.20282 -6.5821924 2.653335 -4.6900015 5.4444447 0.902095 4.253436 4.757375 -5.0823 -4.4376483 -7.956861 -3.6596537 4.5435514 -6.403574 -11.469214 -5.998139 -3.2335615 3.2917876 -2.9753656 0.89143425 6.3529105 2.234185 1.4132447 -4.002392 -1.3170943 11.29919 -1.7206007 -6.554236 -5.559041 0.46351442 -5.8885674 -5.273199 -3.0672982 8.733902 -0.2581183 3.3241081 -3.1581151 -1.1566429 -2.8101628 5.2965255 5.307094 -0.4269569 3.2184305 3.1400185 9.327947 0.08044334 -14.379603 -4.9942827 1.2257725 -4.688457 -2.5172076 -1.5912474 0.42432204 1.1619909 -3.8964832 3.5719333 0.7649848 4.4800158 -1.1769227 2.2004337 2.8265853 4.3571095 -3.9652543 14.692796 8.845599 2.3084009 -9.347339 2.8245466 4.2188354 2.4667058 -8.064101 -4.8615804 1.2883762 7.374845 -10.62333 -4.4342475 -6.259893 8.523374 0.7549758 1.7879474 -5.111863 16.486856 -6.0237427 2.1626503 -11.409453 -5.3868303 0.2119814 3.5624218 6.204118	DTDP-6-deoxy-beta-L-talose(2-) is a dTDP-6-deoxy-L-talose(2-) in which the anomeric centre of the pyranose fragment has beta-configuration. It is an organic molecular entity and a dTDP-6-deoxy-L-talose(2-). It is a conjugate base of a dTDP-6-deoxy-beta-L-talose.
53355691	4.0678034 9.253862 -1.5294279 -5.3182945 -7.567673 -16.280813 -4.8185635 -0.6422261 6.454297 12.420594 5.061337 -10.521123 -5.5535507 16.08463 4.8914304 0.28146207 12.656207 -7.812838 -21.913036 11.288945 -11.475627 -19.949556 -15.152513 -5.5563054 -15.855335 3.401514 2.4592342 21.576706 -0.25972933 -11.0430355 2.7139244 -0.95158476 -2.7916775 11.6379 22.019001 0.013128594 -4.325734 10.63321 -5.9122844 3.3634682 -10.375093 5.857575 11.738315 -1.4968737 -5.9242854 -6.1252193 2.3399568 1.635358 -2.1603923 16.97729 12.307554 -7.1801677 10.985442 0.3180955 12.857919 6.300578 -1.0611063 11.885343 -2.4466867 -0.77693707 7.0175114 -12.987649 -1.9865099 18.670584 -9.086714 0.16088885 7.1973805 5.681952 5.340321 -7.330159 -4.4883533 8.059536 -15.135719 0.99573076 2.5397985 -9.24576 -15.360092 16.058025 3.8940501 8.496791 -12.650003 -4.120918 -2.7693515 10.485523 6.8373694 -9.81412 7.3834023 -4.0996995 17.817411 -5.5614324 0.38793647 -0.9574453 -2.4750516 5.8116612 -4.1045504 3.665523 5.1816506 2.808209 -3.690749 -5.701352 7.3326364 -10.452233 -15.017878 -0.6025773 8.170653 6.6969805 -10.719334 -8.850117 -4.018359 10.824115 -11.985303 4.0064235 1.8637662 0.079550296 11.488995 -10.092076 -0.99872077 3.8184304 12.484327 12.254393 7.6446023 5.0435057 -7.116872 -4.211659 8.66435 -22.619917 19.864283 10.597782 -12.29032 9.785273 6.4880047 2.324936 -18.789724 10.828746 20.089756 4.686722 4.7391067 1.7173243 19.602934 13.637038 -11.197882 1.0964553 -0.11774644 7.636762 13.819516 -14.574118 -8.99593 12.58701 -13.49596 2.1941166 -1.4723206 -0.52677405 -14.477868 7.5511155 7.743574 -1.0180731 15.212084 11.657179 17.699 -7.2881656 -17.944197 4.9258676 -7.0404663 -6.4316044 -9.543696 -3.8783715 22.811031 8.806012 -12.647712 -2.2947307 4.4536676 13.189148 3.1090715 3.9722676 -5.3442516 -4.731907 7.860987 16.49231 -5.8633494 -3.6002488 -5.0304947 5.256179 -13.165449 -0.9596923 7.4545684 -1.8031538 -5.8461194 -2.1511884 5.7216606 4.500873 11.377402 12.685241 6.916985 -4.249019 4.1409454 2.4654374 9.322791 1.728945 4.3067584 5.7121964 1.493077 0.30363286 9.97477 17.16542 4.48223 3.9754176 4.6607265 -0.15270892 4.651681 10.531942 2.352252 -3.863573 -11.02446 -9.76754 -0.55697525 7.166101 -0.8647127 -3.6669607 4.5763206 -1.5158744 2.7803195 -3.6051533 -5.6508446 6.9743323 -6.0705633 -10.636683 -10.796896 6.4961343 0.36694723 10.740094 1.117416 2.721913 5.047408 -3.9759083 4.263978 4.330531 10.056089 -0.23585853 -8.090005 -12.880452 -8.194828 0.97070754 -3.2522893 0.39947394 0.13727391 -0.17050447 -1.2248939 0.76124793 -5.746675 -8.789789 6.811603 3.5958016 -6.943782 6.8284817 3.3180048 11.88172 6.2951546 -11.8821125 -0.73682964 5.840403 -10.24669 -1.6451674 -4.993758 -3.1877131 -4.1781354 -2.118914 6.7342596 0.27882165 10.992259 -3.01156 -2.4340913 -4.027592 -2.257013 9.240204 14.100002 2.4612796 -2.7958887 -2.963712 1.476 -4.1301985 -14.132057 -3.102788 1.1940426 2.9581208 5.151358 -11.682535 -13.847249 -5.3958373 15.558601 5.834169 9.129032 -4.086871 21.772598 -1.3652 -4.298997 -22.103123 -0.8037064 -6.0374165 5.761293 8.8696785	Fruticoside D is a steroid saponin that is 4-methylergosta-7,24(28)-dien-21-oic acid attached to an acetyloxy group at position 2, and a alpha-L-quinovopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a steroid saponin, a steroid ester, a deoxyglucose derivative, a monosaccharide derivative, an acetate ester and a monocarboxylic acid.
4723	-0.5344765 5.2834773 -2.5412648 -0.53032166 -0.16595419 -4.0230393 -4.61163 1.4235682 -1.9114095 2.1537178 2.556997 -2.897993 0.59414905 3.8570898 1.7947454 -1.392061 1.500863 0.23077792 -5.901901 2.339911 -1.7738588 -1.191422 -1.8283447 -1.7495468 -1.4394896 -0.11932811 -1.1930085 2.8780031 0.11488579 -3.0998898 -0.47719067 -0.8778914 2.1934643 2.836353 1.4033899 2.0764754 1.6128888 0.866492 0.101992175 -1.1064171 -2.3861685 2.1641276 1.8532859 -1.5492508 -2.0643995 -2.5370271 3.4032915 -2.0196102 -0.79549146 0.72520167 4.162291 -0.5991746 2.1888518 0.90967804 -1.4324672 -0.14255728 -1.6031278 -3.488086 -3.1193 -0.68726254 0.446522 0.44511646 -1.0794342 1.6855356 -1.3950992 0.9551511 0.080045834 2.0711308 -1.1267385 1.4093393 -0.4722953 1.7503018 -1.7656364 -0.17139491 0.695323 -1.0697649 -2.3809571 4.691868 3.2795477 4.313523 1.9939005 -2.401763 2.3249502 1.3955214 -1.5157121 -1.1982963 1.474244 -2.3859832 3.9502 -2.0816813 -0.8608299 -3.6450806 -0.18507417 0.089212805 -0.85677564 1.3416785 0.3262688 -0.32067314 -2.822938 -1.3225013 -1.169872 -3.0373137 -3.2326918 -0.91804254 3.151573 0.92373145 1.6049991 -2.5663588 0.95001924 0.12573388 -1.5879948 -2.162702 -2.6581972 -2.2977042 5.1643248 -1.7294171 1.7705739 -0.03687205 1.5999401 3.066252 0.8450076 -1.2397327 -4.668937 -0.7574583 4.755993 -4.813344 3.857707 2.7269864 0.14837918 1.5433558 3.1895118 0.24256572 -4.0554447 1.4795256 5.321333 1.7395937 -0.18211779 -2.197021 0.5276163 3.6235201 0.09092202 -0.29225945 0.3082801 2.8421743 6.282877 -2.296655 -1.3860427 2.4694242 -4.3219714 0.5797515 6.0792155 -2.5208666 -8.343381 0.68761295 -1.5243791 -0.59424967 3.3485088 0.014828265 0.26690057 -5.605627 -0.31367937 -0.36957046 -3.1248322 -1.0496858 2.6602106 -1.6406238 7.339536 2.632537 -1.7893153 -3.0526006 -1.3035319 -1.7249706 4.9031925 -0.9964349 2.1719017 -1.8678157 2.0026603 -0.18833536 -1.2330295 1.9201468 2.2918067 -0.60954094 -3.4020815 -2.4084127 2.447272 0.26682276 -3.0084739 1.4368218 0.03800723 -0.8291791 4.23343 -0.94926363 -0.15260558 -1.1936754 -3.1016002 -0.35990095 2.5294242 -0.95645446 0.0251838 -0.25800496 1.0838159 -5.777689 0.93944645 2.9745514 1.6124737 1.1809102 0.44324082 -3.2219796 3.9969704 1.9900475 0.14212608 5.131228 1.9306359 0.99707454 2.7033005 1.4271849 -0.28681016 2.6016278 -0.9459414 -1.8813999 2.3690376 -8.596478 -2.8412652 -0.6232099 -4.842522 -1.370233 3.4628592 -3.0708272 0.5740182 -2.210749 1.775456 5.0695887 2.8667147 -0.33199763 -0.89560145 -0.054064758 -0.7625542 -0.026311733 1.2702912 -1.7425439 -0.34556088 -4.668642 -3.7762237 1.1527231 -0.951409 -2.6724706 1.8277184 -0.13414073 -2.148567 0.19698891 2.6856847 4.0589213 1.7383097 0.29630792 -0.93170816 1.714059 2.4695182 -3.7031953 -0.7322802 -3.477694 -1.5439891 -1.6199036 -3.522982 2.2735462 -3.7815957 -1.3349547 -1.1659043 0.81293917 0.31910068 3.5492387 0.6502672 -0.23257752 1.0427026 3.2748833 5.591944 -2.3409271 3.1612203 2.8281767 -0.06425187 -0.63418186 -4.1716394 -4.3268375 -1.8857787 4.4573307 2.7421188 -2.8494592 0.82108617 0.061803706 2.800165 -1.2120616 0.62142336 -0.071712516 4.642537 -1.4581175 1.7949064 -3.5641327 2.1216369 -0.4716059 -1.3840083 2.2417686	Pemoline is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by an amino group at position 2 and by a phenyl group at position 5. A central nervous system stimulant, it was used to treat hyperactivity disorders in children, but withdrawn from use following reports of serious hepatotoxicity. It has a role as a central nervous system stimulant.
124202058	3.4726639 4.2639475 2.4494052 -4.1771393 -4.4675922 -6.9595017 -2.0934706 2.7156823 -2.4483824 4.0506635 7.9578485 -2.9141023 2.811794 -2.8617444 -0.10933256 -3.9642766 0.16305716 -0.47193676 -3.9825122 2.867236 -4.0928507 -5.760136 -2.160391 -5.9662685 -4.7965045 1.1496699 3.834567 6.0737367 -3.0958998 -5.2109685 -4.459733 -4.1637816 0.84940434 2.8087265 4.4163675 3.3118284 0.6810805 3.5936463 2.1291702 6.5037026 -2.109153 -1.0801847 0.30206883 -0.48011923 -1.6548817 3.4189184 1.2710025 -2.0091457 -4.647414 -1.750556 7.3265634 -0.3525732 1.4691179 4.352172 2.7143734 0.5605431 0.18893628 -0.12782586 -1.4867228 -0.1373487 2.322916 0.019878045 -0.60130036 0.84923923 -1.9720763 3.4717147 3.6997697 1.9617574 3.6583066 -2.651279 3.930022 2.0215125 -4.6639814 -1.5299648 -4.215975 -3.8169172 -5.3525314 0.67966294 3.484606 1.9444922 -3.5301611 -5.9121904 -2.359486 1.8007493 3.1240308 -3.1856852 -5.1291785 1.9893544 0.6168199 1.8983178 -0.27459538 1.1098106 0.5959674 3.388386 -3.3276873 0.6026583 3.3611648 -4.1661863 -3.5081372 -0.36644354 2.9969935 -1.4388022 -2.4472208 -2.9500628 -3.0234394 -0.27980754 -1.1617048 -3.3939319 2.1166418 1.7991809 -2.025893 -0.8173432 -4.1911945 -0.8386396 2.1253388 0.3172977 -2.3487637 1.7513324 2.0149865 3.1016467 4.257636 -3.4148083 -0.085979015 -4.4891605 2.101548 -4.253909 5.2373333 4.9691796 -1.4881058 1.0396045 0.5885463 -3.7718363 -5.768316 3.5075006 1.6781456 1.5136784 2.0472193 -3.9928937 7.331248 1.6966709 2.9196703 0.29599708 -0.71972114 4.5942707 5.281411 -6.588252 -1.2575524 5.2584133 1.9662993 -0.9047563 -1.1019232 -0.32368004 -2.2774167 -2.475933 2.5844736 0.061994236 2.4359624 1.3262123 2.65393 -0.93026894 -6.315172 3.058819 0.4976982 -1.7607204 1.7517813 -5.1661253 4.3037186 5.4044685 -5.577049 -0.5111617 0.25254056 4.3688874 1.4525604 0.6733572 1.4328569 -0.48332283 5.680314 3.806165 0.3155288 -2.2165787 3.3495278 -1.6761463 -5.934546 -0.35757315 -0.6115465 -0.22033705 -6.336358 2.5775602 0.01050967 1.2020038 4.8888903 5.8120604 2.1984577 -0.49106446 -3.776153 2.021738 6.4326844 -0.27856758 0.64288086 -0.2661103 -5.1503754 -0.79837435 2.1312478 4.590622 -1.4324248 -2.6963744 3.8209248 -1.0059131 3.439612 2.2453253 -2.1393306 1.7919481 1.9074931 -0.28302822 5.1685367 -2.8736842 -2.5625117 -3.8351207 1.293961 1.901303 1.9620615 3.4881248 -5.176179 1.7518753 -4.2313223 1.4279431 3.0780394 0.0005723685 -1.2507162 -0.25879645 0.6527557 4.2504134 -1.5079775 -0.6574626 1.5115134 -1.2998554 -0.10625912 -2.4132323 -1.9691994 -0.8082704 2.502045 -1.5612283 -3.0985851 -0.743137 1.5366775 -1.5036588 1.2893043 2.8952215 -3.6659954 1.2269211 3.1489565 3.0145988 0.7121722 0.37343526 -2.3985898 -1.5354857 4.604151 -2.8743703 1.309224 -5.032428 2.3200529 -4.0532527 -0.22648033 -1.1919086 -2.2106473 1.5958813 2.2389743 1.6350498 3.423042 -1.6916084 -0.784852 1.1304677 5.747486 6.2709317 1.6121236 0.2571283 2.9801557 0.242951 -1.4580873 -0.6601371 -5.1852345 2.7488515 -2.1971498 -1.1073939 1.2759643 -0.20250127 0.8496052 -0.42959824 0.27943623 1.6499099 7.5209703 1.2050302 0.53710467 -2.4312797 1.5708754 -1.6069758 0.046934284 0.1773515 4.505415 1.9697645	4-nitro-6-oxohepta-2,4-dienedioate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 4-nitro-6-oxohepta-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 4-nitro-6-oxohepta-2,4-dienedioic acid.
70698253	6.0042844 4.076818 -1.9698957 -2.490528 -8.910763 -2.3321986 -5.817881 -1.1426766 0.73102254 11.788523 12.876199 -9.334195 -0.09230131 17.060371 5.017714 -0.7770275 16.106497 -2.4245367 -12.338229 4.9988413 -7.0419064 -12.174405 -6.6608176 -1.5828366 -12.322659 2.695232 0.91097534 22.056843 -2.965128 -8.792858 1.9296843 1.9402801 -3.1704764 9.628475 13.864661 2.764135 -0.15626673 4.2460384 -8.587565 1.0262741 -3.5375059 3.2109978 14.414131 -5.9816732 -4.917898 -4.079886 4.2370934 -2.2854602 -0.8991494 4.5337276 7.894909 -5.0912275 7.300161 1.087079 2.2596648 10.758321 1.0506117 6.761785 -0.8461385 -3.4145434 8.938899 -9.809391 -3.4042783 16.035616 -3.9484558 -5.7523823 5.8127174 5.3001194 3.7679594 -5.4644475 -6.68001 2.1849618 -10.658385 -0.9080075 6.5181756 -3.0502927 -1.8012381 12.761599 6.214439 5.958198 -3.1233296 0.29750705 0.22164887 10.640476 3.8870108 -6.424415 2.7737374 -6.6850157 15.89933 -5.9998565 3.635501 -2.7788346 -0.82864124 2.251547 -1.3210349 9.159883 0.27186167 6.7319613 -5.506222 -1.9124522 0.77402246 -11.351747 -5.3108506 1.7595841 3.540552 6.6766963 -9.049358 -9.143088 -2.2440515 11.775031 -11.963895 2.226389 -2.9640756 -4.1660333 4.163958 -3.0956812 -2.012417 -2.2454243 6.6892085 10.924617 5.7480464 3.6611643 -0.8299335 -1.2780484 10.275561 -16.040869 11.846733 5.0335007 -4.671125 12.709568 5.397238 -1.7426991 -10.802633 0.050512254 8.571171 3.699561 3.3005397 6.118316 11.54028 9.190453 -9.944703 -1.0080398 0.7297076 6.6443834 3.536283 -12.461895 -8.636945 5.0535793 -6.6144676 -1.4373043 -6.948162 -7.017585 -11.95927 6.19319 5.61234 -2.5888655 1.4252012 6.5434976 9.912705 -5.3969727 -3.9626398 5.0516586 -6.4823995 -6.8336134 -12.261968 1.6472938 8.064301 5.528228 -6.7949853 -4.5737743 2.2680712 9.767947 -1.7906821 2.1948185 -2.3443727 -5.4505177 0.4941144 9.7958975 -3.5421917 1.3242812 -1.5888091 5.289563 -7.3000565 -1.3586321 7.5081005 0.35284844 -8.478368 4.1256905 3.401227 3.7820697 7.1754456 6.9803715 6.3980517 -9.475779 7.8681216 2.8194964 8.549082 -2.9910746 2.9385028 4.467749 3.847412 1.9279946 7.3139153 8.985571 2.351201 6.06374 6.0814548 -4.079944 4.9929733 3.8452964 1.9132985 -0.1463066 -6.8652368 -7.6339664 3.513119 1.8201369 1.2762417 -1.1068504 1.8803473 3.403484 6.9764338 -6.14687 -6.0025096 -0.66075426 -3.0045319 -10.097334 -3.471103 2.480701 1.0312158 7.5291286 1.1078771 3.1822996 4.953965 -6.578467 4.416739 2.5728545 5.2861643 -1.75819 -1.7222657 -13.934045 -6.3368363 1.9107336 -3.6929023 0.21282552 -7.492499 1.3855491 -1.3670464 6.4374914 -5.171796 -4.890282 2.7250705 4.828614 -0.8028222 1.4592288 -1.943073 8.249141 6.6519547 -3.548679 1.9337417 1.05804 -7.7534037 3.081125 -9.154114 -0.36131972 -4.793231 -4.152021 5.5128913 -1.1012881 6.137952 -3.4273627 0.80925536 -4.1296554 -4.091592 12.2426 7.5215397 -2.9259555 -2.1950572 5.0144024 -0.7602587 -8.767868 -16.648153 -0.9727585 -5.10121 2.6033075 2.5995493 -4.979462 -13.152431 0.35483766 12.534968 6.8609667 7.5750465 0.5402845 16.822056 1.5098082 -6.1576905 -14.359846 0.44721633 0.050419264 1.2121209 6.6807685	(-)-leucophyllone is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by an oxo group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a cyclic terpene ketone.
164754	-9.337428 2.625586 -12.201048 1.3665241 -15.157169 -9.591202 -2.1712203 -4.195809 3.2059867 1.7035298 1.780842 -18.315588 -3.6707513 17.957644 -4.954567 -3.8046083 3.544116 -2.8967793 -17.562946 7.025428 -12.924318 -5.941599 -10.709092 -4.0219636 -9.884845 -2.5519624 1.1370136 20.828018 -4.850609 -9.840771 8.336336 -11.938404 -3.930492 12.642932 19.168955 4.444744 -0.5271762 -6.1612625 -13.567002 1.5673513 2.0991268 3.7235603 -1.9543197 -8.700488 -11.359411 -13.512165 8.394511 1.3489076 8.496942 9.897941 15.227471 -2.425387 6.2277846 5.9282207 -2.226054 -0.3033007 2.3459508 -1.4563591 -3.5498264 -5.7879515 0.22024493 -11.325986 0.23752221 17.871464 -6.108835 -0.013523713 15.803204 14.383434 2.157022 1.9886469 -6.1482215 6.123525 -13.4487095 -7.3310122 2.206065 -7.379301 -11.092942 21.353056 10.236084 17.38405 0.27842596 1.2975675 0.7367221 13.910483 2.5852532 -7.566067 7.4242105 -4.8562455 24.846315 -15.4660635 -5.786895 -5.1945496 0.1276269 1.0648153 -10.520367 16.164179 2.070871 12.666364 -1.3757846 1.0583786 -1.3463794 -11.538434 -12.769559 4.591123 6.7392864 0.7854793 -1.8610256 -2.2345347 -9.393062 6.7002954 -3.428901 -11.760973 -15.785146 -7.9598475 11.913244 -1.2918357 0.9834666 6.1583753 9.640845 10.350984 -1.4705082 0.1490708 -6.877179 4.3360076 7.19807 -15.008583 22.612642 10.844917 -1.2352086 9.0742035 16.126219 -3.237472 -17.53352 5.3369017 15.840155 -1.7951248 7.2479687 11.383806 9.756723 9.48499 -6.4036674 -4.1865973 -9.6662655 4.005088 12.598654 -7.111648 -4.657684 8.33751 -7.4314184 -8.845663 0.5172784 -10.57601 -30.743637 11.148368 2.164551 -13.260688 7.3194523 5.70121 6.1277914 -10.865946 -5.4032397 3.4278784 -14.705059 -9.361902 -0.37688217 -4.583501 20.555763 11.942295 -6.9638295 -10.942301 -2.1279638 15.555711 10.040202 2.881712 -10.212297 -12.515909 6.7182326 19.246439 -9.800497 -0.8939396 -0.80427146 4.8911524 -6.2533445 -4.93713 6.4370174 -7.0243125 -0.9482577 15.404502 6.1010184 6.596758 3.9757912 7.048479 4.9417205 -4.032943 4.0211434 -1.4008998 4.971332 3.2192016 3.8640618 9.621392 1.9740425 -5.590302 1.375004 11.693239 1.1953987 6.136971 8.023491 -13.366748 1.8882765 -1.3292305 10.247448 -9.300226 -0.19332625 3.0497634 -4.3751636 10.529255 6.1870627 1.8535233 -4.9773893 -0.99907196 1.3353809 -20.067196 -6.129365 -0.21928309 -15.046574 -4.3952923 -2.876891 -1.9900229 -8.841068 4.402041 9.765364 6.63526 3.711659 -1.6468079 9.705037 -5.5270944 4.461559 -0.80195737 -0.3396512 -6.7146144 -10.331327 -5.706159 -1.2050587 0.32878256 3.6836908 -1.1674592 -2.4452279 -1.1958424 -8.24442 -8.404472 15.72096 8.691608 -1.1429402 4.997631 -5.103039 3.6313713 4.839095 -2.9000568 -1.1204728 4.4590864 -1.7174268 -1.125749 -12.57133 1.6515291 -6.127125 5.61381 2.7045155 1.7801268 5.0647507 7.8314395 5.22187 -19.028215 -7.59496 6.61952 12.845655 -3.029984 7.4212465 7.0038414 -4.3995695 -10.225818 -23.178371 4.3951383 -9.035061 16.926584 13.046172 -4.5849843 -12.20815 2.2248452 12.667781 3.0688956 2.632611 -3.2250028 23.309088 -15.743758 -6.757206 -21.814363 -2.7094843 -4.0901146 -7.1538672 8.060858	Enniatin B is an enniatin obtained from formal cyclocondensation of three N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine units. It has a role as an antimicrobial agent.
14311158	-3.1052773 6.8672414 0.7423093 -4.7909074 0.44087893 -19.952745 -4.8139505 3.0935833 4.4321976 2.238771 8.64662 -12.782844 -1.8398273 15.229576 11.79582 0.32206202 9.998266 -2.1868968 -25.967796 10.882268 -5.9231653 -15.129593 -0.7426863 -11.422202 -1.2361239 1.5500842 0.8516663 12.935005 -3.3099117 -5.417492 -0.4733948 -2.0403042 6.9676576 8.733805 7.1611624 5.105009 -2.1232367 8.501747 3.223841 -0.8097395 -8.653232 3.155206 -2.6248195 -8.811145 1.5125936 -0.93071795 8.457269 -2.016349 2.6674674 19.24624 10.654946 0.33332616 7.1227202 6.6407347 5.4458127 4.3679433 -10.298865 0.32987463 -3.9232912 -2.4823334 -3.0793161 -8.724748 -2.5352669 5.42625 -3.4425366 -2.3073432 3.928904 4.2472777 -1.5589045 2.6070592 7.9485593 0.9132799 -5.648717 3.818901 -4.1870337 -8.421836 -16.617044 17.960009 9.995906 9.769727 -2.3383102 -9.860581 -3.5934691 1.8414596 4.8216925 -2.660591 1.185138 -0.66866577 15.687826 -7.243926 -1.4016134 -8.854512 -0.29071993 1.8754414 3.0326054 -0.06487399 7.099266 0.7961856 -6.15686 -0.6618516 6.6075025 -10.227363 -16.377398 -4.2372913 8.213459 2.096573 -2.3912418 -3.699624 4.349654 -0.9334175 -8.575449 0.5904059 -2.5468879 -1.1488253 14.990698 -8.8834 -0.59214777 0.8645177 7.623808 12.662303 10.821161 0.4409577 -11.959711 -6.049944 11.626916 -17.079306 12.312097 12.423597 -11.917384 5.295357 2.3349452 2.5208225 -14.964801 4.83338 23.852627 10.624152 -0.26548004 -6.762941 14.780626 14.705516 -8.264231 -2.9084058 -2.145879 7.7486877 22.904148 -14.527517 -5.8792906 6.4898214 -12.241867 2.992725 14.952479 -1.6294857 -21.877481 4.3459334 -5.324043 9.598082 17.082834 6.5315633 8.232547 -11.467179 -13.2412815 2.1153476 -4.1736073 -5.204367 12.6071205 -6.3393583 26.22246 8.665065 -5.9249716 -5.081754 3.125301 8.450165 12.465443 -3.7028842 1.4536254 1.3331363 12.547993 7.2075925 -6.8926163 3.3035777 0.7528815 -3.692651 -17.58531 -3.8613467 7.024052 -3.6788962 -5.915301 0.2921951 0.031396605 3.1827664 9.736191 3.3859663 3.7824938 3.862179 -8.979573 2.4977195 7.473234 -1.4809488 -1.0126693 -3.2766106 0.7060282 -10.140019 5.9474316 7.9795146 -0.61167884 -2.9181712 -2.683853 -0.65529084 5.541407 6.7790112 -1.0164586 6.6757536 -3.2384136 -3.5047073 4.1751623 3.5243013 -3.881958 3.6601357 3.9131167 -6.6760855 1.1111943 -6.994397 -7.7594004 4.240189 -9.812673 -5.507321 3.003182 -0.8432943 2.3136992 -5.010123 6.72866 11.19306 3.1651552 -2.4281998 -6.6523075 0.58474743 3.9499998 1.5674424 -7.2574854 -6.4738727 0.19415395 -7.7321234 -6.8159356 0.4421661 7.5542183 -2.0219135 2.9955802 -4.1157403 -3.588406 1.340863 3.7688415 9.083837 -0.36641845 4.417755 -1.54705 2.4946184 3.8974483 -14.084305 -0.81370974 -5.5467205 -2.4588306 -10.787744 -3.8436282 3.5921574 -8.19954 -0.52497435 2.964731 2.2959664 3.8652296 4.382632 3.8464084 -2.6187527 1.1141775 16.061623 16.135832 4.9845505 3.084003 2.25373 5.7962804 1.4894505 -9.755454 -8.645177 -3.826126 5.2264805 11.819938 -9.913404 3.7353115 -4.28065 13.599622 3.2375042 4.49127 -2.1559048 15.35017 -2.7830265 4.8454185 -11.457573 3.9366295 -6.954538 8.410421 6.193263	Delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside is a beta-D-glucoside having a malonyl group at the 6-position and a 3-O-delphinidin moiety at the anomeric position. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-).
9547167	5.963293 12.7108345 3.9164937 -11.476257 2.1664808 -11.183571 -6.0559516 9.93696 -9.247705 8.264157 14.4023075 -12.847125 4.150048 -3.5273082 -2.024873 -7.143291 1.8330052 11.410644 -19.268446 1.4828013 -8.387583 -5.6782494 -0.40347093 -20.303694 -7.3525066 11.244043 0.5629466 16.948215 -10.846316 -10.418879 1.1080502 -8.332602 -3.3246505 9.8828535 16.294506 10.745746 -6.1535063 23.388388 -2.6206217 10.587541 -4.007973 -13.83404 -3.191824 -7.0635834 -19.034838 1.067202 -2.404945 5.643783 -2.7994452 10.107847 15.377314 7.3836074 11.291496 10.527933 9.729656 -12.946741 1.1998212 -2.234557 -1.5848203 -7.2207413 -2.2341194 -19.29738 2.509586 24.323536 8.642343 2.4621844 0.37960368 -2.9531636 10.248051 -4.918549 0.88821125 -1.1896659 -11.145087 10.347389 -3.375161 2.562819 -5.6836443 13.021486 4.082231 4.327926 -10.484702 -2.5738919 0.8139413 13.06423 2.9209661 -0.40881583 6.9044375 5.978543 22.382719 -13.193323 4.1296387 9.33128 12.193492 -2.9109924 -1.2707156 -1.8441991 6.3639474 -1.5720435 10.943158 10.9672575 10.996143 8.0064125 -10.499892 -2.2225804 -17.053139 7.69505 3.278762 0.36938274 7.192613 17.261534 -8.745816 6.381811 -16.175014 -3.5567756 2.1973774 1.2473629 -6.588361 7.265427 11.774574 15.451753 22.395922 4.9294705 -10.733418 -0.8016235 10.052053 -28.901907 16.031967 22.142498 0.593599 15.579352 20.32693 -11.307366 -9.047209 9.506692 16.518723 -4.9436584 9.151225 4.9948716 24.606382 3.73273 -10.38228 1.3203981 0.1469922 8.500508 20.829668 -28.755165 -8.172481 21.342913 -16.520847 2.7406478 6.1292553 0.33964258 -15.805023 4.1279354 -8.581117 7.4104695 10.925523 20.404057 28.762873 -4.2165875 -20.268997 5.350071 -11.274197 -12.52032 14.191784 0.26987648 12.783136 16.96989 -10.851998 12.407438 8.838213 16.385084 -1.2871146 2.631128 -4.5639524 -0.9386039 26.132452 8.670276 -18.209547 -19.103914 1.598347 2.759393 -8.982079 2.2381315 13.793648 7.8052526 -2.9738371 0.41281623 8.974339 13.737133 4.0570016 24.283422 -1.4345785 -2.4667177 0.12001607 4.085245 6.1943426 11.312947 6.866178 3.3454552 -12.607428 -1.457353 7.9357147 6.5062118 5.142242 -10.568014 1.7250581 -0.37237757 2.2339034 3.4402013 -7.962871 -0.5127659 9.52717 -16.486052 1.326242 -1.9933667 -9.186319 -4.1043186 18.730698 -5.8146834 -8.109874 11.930356 -10.772992 9.994557 -31.99804 4.123608 -11.039185 1.0500181 -11.380499 10.938836 4.0350966 5.4426928 -9.056081 -9.633218 2.0719576 1.3516489 22.488834 -2.0594144 -10.44423 -2.057071 -1.9686996 -3.4289238 5.6150007 -5.1925035 5.9280915 5.549604 1.6719701 -3.6677368 -5.6732407 15.375396 12.049772 -1.2794722 -2.5708816 1.7048632 4.4154296 -5.240884 11.898689 -14.14038 -12.378687 -6.9643984 4.378347 -10.402613 -1.6088021 -8.102864 11.204287 -0.7189244 3.3534985 -10.7525625 13.427412 -7.357595 -9.11021 -5.0566497 3.9918318 2.1503823 3.07583 23.595505 -7.2444735 -9.636074 13.371185 -6.8254213 -7.886303 -0.31261298 -7.7861733 -2.7726974 15.28299 7.728934 4.4797015 -6.4455137 11.610354 9.5350685 14.378455 2.630622 11.638209 -2.0045283 8.090842 -10.956694 7.1474385 0.6504197 6.907536 9.655745	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate(2-).
91779	-3.1809714 4.796568 -3.3898458 -4.284229 1.6637057 -7.6611056 -8.003915 2.966137 -1.588727 3.9199615 11.60429 -8.808289 1.1395379 8.734825 6.118462 -5.671389 1.0991244 -0.84980893 -14.19611 7.852957 -7.6439266 -2.9354002 0.43062216 -6.181113 -3.7427788 -2.4910169 0.01764527 7.804973 -6.0702887 -4.8624516 0.166358 -0.35855502 1.3980145 10.475017 1.8087968 6.983807 1.2987396 5.1001487 3.325172 -2.6669393 -0.60097384 3.6765883 -1.5460324 -2.1514316 -4.108968 -5.6709466 9.873682 -7.2988563 -1.4981806 7.5996594 7.013623 1.9299906 6.688777 6.1298885 0.8147327 2.8214285 -3.7876847 -1.021973 -6.769564 -4.046974 2.0207417 -1.2666017 0.3136228 3.19256 -5.423742 -0.30028525 1.9794513 1.8013707 0.99776846 4.7545047 1.6671444 -0.77511513 -6.3861003 0.5359772 -5.0610228 0.104310885 -9.663315 8.5846815 8.596442 11.978379 0.068403825 -4.9111667 -0.20067912 4.0063877 -1.3477186 -0.82640386 -5.206647 0.028754324 10.632532 -2.5435615 -5.1945906 -5.606512 -2.0297666 4.1949563 1.7402024 2.5472634 6.7719154 -2.0956275 -3.0948925 3.292347 -4.19766 -3.2360535 -7.6226177 0.026318341 1.302526 0.24812436 -0.8761513 -7.7178364 0.61051416 6.2762833 -11.363739 -2.5605724 -5.703708 -4.7266426 5.428094 -1.0104905 4.437779 5.7325892 -0.19169985 9.542746 7.228392 -4.014681 -6.3509903 -5.2147927 11.254056 -6.2335496 14.944439 2.2925289 -1.8637587 6.239924 7.442402 -1.3256016 -8.840315 7.4115505 7.6935253 1.298171 1.1405144 -5.0161147 6.1515436 8.711242 -5.4060693 -3.0509388 -3.1506472 2.5653002 11.026317 -7.846311 -6.623949 5.684817 -8.474871 0.3894862 9.779959 -4.826299 -7.5111847 0.8122452 -1.4085389 0.019190073 4.7463675 -0.09990106 4.596581 -7.247714 -3.8149226 -1.8567743 -10.142638 0.6813279 7.2752976 -7.1390567 10.964055 6.0967994 -6.2383556 -2.9762075 4.0982246 -0.9385791 7.672049 -0.89872825 3.0782137 -2.5335155 7.3683023 4.849335 -4.125923 -2.4000635 5.128751 4.07439 -1.8836126 0.098164454 5.948562 2.320751 -5.442946 5.359075 -0.27552098 0.37976667 9.725896 0.3449403 2.226779 -1.1886493 -1.5948023 -4.7061286 2.5663295 -2.628766 0.9497947 -3.0675998 0.9818665 -11.141035 5.8740616 7.8419404 -0.73603374 5.4016333 -0.8786446 1.0232055 8.488025 7.518844 -5.0353923 7.0622144 3.0429194 5.656623 5.7408047 5.610762 -2.3854237 3.7880661 -3.5812588 -0.106597856 1.675504 -11.106508 -10.008441 -0.15938494 -6.907666 -1.9028435 7.8140564 -3.0144875 4.3594923 -1.6258826 -0.8248191 13.094941 -0.47446597 -5.0308237 -0.59963095 4.8805184 1.4184592 0.59730196 -0.20000732 0.1535265 2.4047937 -5.2881165 -2.5954263 -1.8707088 -2.0520904 0.45609102 9.310959 -2.1493192 -3.9522169 0.3357085 0.6974662 5.640546 9.833787 -1.3543571 -8.225033 0.45679927 3.1121075 -4.693493 2.2539783 -5.49106 -0.48066062 -4.0640535 -4.6201067 6.105015 -3.4965715 -2.0233722 -3.3513842 4.8342104 1.8084674 5.206363 2.2357376 -3.374231 4.4196086 10.161715 13.363405 -7.8364916 4.2466283 2.8336513 5.141073 -1.0288136 -9.046837 -6.2270627 -4.8616347 9.283007 10.500069 -4.5606427 8.025995 -1.7444229 5.278947 -3.817041 7.492416 -2.636033 7.839692 -5.3395214 1.0402077 -5.5971336 -1.7092698 3.8983572 2.0156424 4.1262627	Rimsulfuron is a N-sulfonylurea that is N-carbamoyl-3-(ethylsulfonyl)pyridine-2-sulfonamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of pyridines, a N-sulfonylurea, a member of pyrimidines, a sulfone and an aromatic ether.
44611450	-3.0156386 5.6804214 3.5641901 -0.6514531 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491925 -9.85235 -4.6197805 -7.0799866 1.8131325 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.540404 -1.3663774 1.1469702 -2.9379935 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.360733 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.485527 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575234 -0.31283566 3.6748881 -1.4741966 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363133 7.9330134 3.0964508 -1.5401484 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112284 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.599884 4.240383 19.136164 -6.9346957 -6.9823737 14.022782 -11.135212 1.7245347 7.4723024 3.354646 -8.94769 3.8204677 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.11566678 6.7783012 2.022514 -1.7408845 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.9268894 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.262736 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139659 3.34362 3.1219788 -5.7398686 5.0520372 5.6644063 6.941477 0.3446012 -12.434986 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347847 0.9374967 0.6401539 1.1638668 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.8830566 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.9872847 -4.9175014 -3.110266 10.607903 3.3706925 4.9934726 -5.549119 15.249858 -1.4909295 3.4862492 -13.641368 -1.9073099 -2.919517 7.5373664 3.6764088	Beta-D-Galp-(1->4)-beta-D-GalpNAc is an amino disaccharide consisting of beta-D-galacopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose residues joined in sequence by a (1->4) glycosidic linkage. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-galactosamine and a beta-D-galactose.
443585	-0.60156024 4.0888095 -1.8191984 -3.873665 -0.79302514 -6.808854 -0.8872702 3.2866256 -2.9892583 1.1374573 1.6838195 -8.334642 -0.6500354 -0.48616585 -2.150826 -2.2813845 -1.5782996 -0.7350209 -8.2699375 3.8096292 -4.9767623 -5.418281 -1.8588191 -5.6862035 -1.9370612 2.9346035 0.9413319 2.7189202 -2.9272003 -5.575385 0.017606497 -2.095004 0.9947561 4.858039 3.6540618 3.6778433 -2.7810645 4.8183117 -0.79953206 5.403986 -3.0679476 -0.540083 -1.2325639 -0.89616764 -6.89263 1.3630198 -1.422709 2.3523366 -2.352093 4.422129 3.3008902 1.8117869 0.49588126 2.6892767 2.597129 -0.32141465 1.9165901 0.42204773 -0.2116152 -3.2032988 -1.011235 -5.854915 5.342824 6.635853 -3.1965773 2.682382 3.33611 2.0285225 -0.80977035 0.99717784 2.2019758 3.6252694 -4.4031343 0.92200845 -2.921916 -0.34266296 -1.9669069 2.3201165 0.4732824 4.069322 -5.500025 -3.022495 -0.22901873 3.9599602 3.079707 -4.1462913 0.9749709 3.2762918 4.9972863 -0.27436557 -0.9513333 -0.3413949 -0.082766876 2.150756 0.10147169 2.6386828 -0.23147784 -1.1404247 -2.198405 1.1342759 3.4522264 1.8438623 -3.0735507 -3.8789392 -1.4616055 -1.5324886 -2.235724 2.5914536 -1.095342 1.945261 -2.3573 -1.8655462 -5.091783 -0.33433375 1.1533732 -1.9387938 1.3369961 3.1947029 2.836517 4.9979634 1.8381829 1.5215358 -5.751321 -0.4097387 -0.21593294 -2.8709414 5.363636 7.262851 -2.6814387 -0.7050654 6.1915026 0.63764715 -2.8376024 2.3283267 4.967971 -1.9243773 -1.6461821 1.0311649 10.106024 -1.8333801 -1.7999424 -0.28422937 1.0046825 4.150384 7.52221 -7.637652 -2.633884 4.3815784 -2.9470313 1.5982512 1.9791331 -1.1627468 -5.8674674 2.1212125 -0.10849127 2.6034164 6.0993333 4.840548 4.9149747 -0.85557544 -5.1718884 0.7214014 -1.5144095 -4.0399966 1.0335597 -3.6435616 8.099955 2.4283617 -1.222679 1.4448344 -0.7498172 4.3628078 2.0946262 -0.13948014 -1.1895455 -0.5234698 9.746721 4.780873 -5.7841325 -8.189428 2.4518118 -2.7334955 -5.7534685 0.65251166 5.471061 3.3310354 -1.9026985 -0.79863775 4.725524 3.8564005 5.0746126 5.90967 0.96562475 -3.2643313 -1.2689831 2.3441749 1.8978562 2.5668502 1.4898117 -2.3529718 -4.4845824 -0.15856695 1.9162297 1.835104 1.7945017 -1.9687332 1.6702731 0.11088087 3.4383516 1.7821769 2.2296517 0.77052593 0.07823463 -0.8258327 1.6394728 0.9340918 -3.9913383 -0.35890406 5.2052 -1.1887555 -2.0270078 2.4757872 -2.681843 3.8534288 -9.212728 0.55692375 -4.5764074 2.0812485 -4.9004316 4.414946 0.5503423 3.28259 -4.017896 -2.2372015 2.162018 -0.016089162 4.4090075 -0.11829457 -2.331327 -1.8958033 0.12741323 -0.43067652 0.23648852 -0.40009 2.8797083 -1.9525263 -2.0631776 -1.9454648 -3.3059194 0.8640026 5.27049 1.8372415 -1.6984493 3.5606172 -1.2252901 0.03571233 4.6361904 -4.222565 -0.4039809 0.8065983 0.6041487 -4.691526 0.26183766 -0.7871945 2.4778836 1.4493868 4.035268 -0.15325707 3.9473093 -2.9681118 -2.230061 0.04965243 1.0532649 1.6655655 4.942641 2.4851046 -1.6180584 -1.9991952 -0.2873109 -1.9786193 -4.096565 -0.685181 1.2898936 0.32987982 5.454037 -1.4687839 0.14147559 0.9585721 3.7308066 -0.26090384 6.3918114 -1.930451 4.40647 -3.9860935 -1.4951905 -6.687698 0.5804702 0.68208617 3.5118275 3.1978776	2,6-diamino-7-hydroxy-azelaic acid is a alpha,omega-dicarboxylic acid that is azelaic acid substituted by amino groups at positions 2 and 6. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a 3-hydroxy carboxylic acid, a gamma-amino acid, a diamino acid and an alpha,omega-dicarboxylic acid.
7020033	-2.3409357 5.6432824 -1.9524691 -8.283922 0.6934389 -10.757881 -3.6241612 6.307147 -5.9897885 2.166931 4.441409 -8.714434 1.4247099 -0.34056082 0.7181251 -5.6324844 1.3643494 -0.11029184 -9.9765835 5.5339794 -7.963772 -5.2763157 -1.2630092 -9.212415 -0.10612263 1.8349319 2.3188934 5.956301 -5.450926 -9.520343 -2.350008 -3.7578037 3.6424727 7.347942 0.38567498 7.037869 0.9610218 6.0210605 0.96923053 8.675165 -4.554956 2.619131 0.7185165 -3.4382446 -9.460804 -0.6489254 4.533764 0.018967446 -4.286683 6.1257124 7.757802 2.5169842 2.625337 5.9019175 1.8747711 -1.5072956 0.47666994 -2.081168 -2.820507 -1.5607674 -0.19404233 -3.6231322 5.1506076 4.209204 -5.9061074 4.7758765 2.9520464 1.5289657 -0.15093419 2.213793 2.3722792 6.7593713 -6.3391967 1.7414393 -5.042631 -0.9763142 -5.4527082 2.4365125 4.0849924 8.564124 -4.4462676 -6.50068 -1.2074285 3.6706028 2.5910707 -3.5405178 0.19759354 3.0195403 7.366241 -1.2704325 -2.087844 -3.0114737 -1.2722719 5.3918524 0.99801415 1.6933432 0.88426256 -2.1030424 -7.6456523 1.7372034 -0.97148377 -0.23839831 -5.811297 -5.3253603 -0.2056191 -1.3522191 -2.575433 -4.0325847 0.83604944 5.0460267 -6.393797 -4.730011 -7.6220245 -0.5343795 3.6602707 -3.5641394 4.7764697 4.674338 1.4647666 8.486129 2.6399372 -1.5862633 -6.5679154 -2.231272 7.8692102 -7.9078803 8.290442 11.378954 -1.5404352 1.5362595 10.349939 1.1258372 -8.060496 4.018849 8.09098 0.46120948 -4.7176294 -4.376247 10.326817 2.4710836 -1.9438672 -1.8923314 1.866657 7.535067 12.803704 -11.867712 -3.5895543 4.56863 -8.567899 2.0105255 8.660934 -5.0379634 -11.535477 3.5072703 -1.7975547 0.29199648 7.3426213 3.1951952 6.308078 -7.0753417 -8.58232 -0.8016074 -5.1917477 -5.8758154 5.291274 -7.4408393 13.997788 5.066494 -5.720279 -1.8518043 -1.4563307 1.5137842 5.3931117 0.37950808 2.6631587 -4.751546 12.576422 5.7786984 -11.484383 -8.587102 10.756833 -2.9740639 -7.969425 3.1055636 7.929168 4.7434063 -7.758182 1.9566178 0.41030103 4.7915635 11.358145 3.1331716 1.2024899 -5.2699475 -6.280368 -0.45200485 5.7237787 3.6370792 0.67300284 -3.4781592 -4.648393 -9.151124 3.0299838 5.6850824 -0.9629685 -1.2379496 4.610619 0.95578724 8.117391 5.678192 0.6122341 6.919092 1.2332232 -1.2506862 7.2058725 1.945787 -8.316354 0.8344536 4.2257175 -1.4330187 1.6121618 -0.8358954 -9.690517 1.2244066 -12.066206 2.4337196 1.8101994 2.4171448 -4.4509907 1.8311694 1.0798677 7.900847 -4.842284 -5.575213 -0.7147031 2.1544335 3.1161277 0.4553086 0.014347343 -1.369609 2.9230077 -2.2791088 -3.4445403 -0.8659873 0.8688809 -5.4112954 2.0994072 -1.1619583 -7.422146 3.5846 7.7964425 6.2897186 1.4617225 1.5947545 -5.8785334 0.8025112 9.981157 -4.4856715 1.3724905 -5.8914604 0.13725026 -7.337329 -3.7038138 2.7851553 -2.93009 0.6519259 1.5882618 2.3505895 5.122498 -1.1245205 -1.2153933 -0.131028 5.5340886 9.216728 10.822333 -2.6722484 -0.14532974 4.1501045 -1.600568 -1.2708106 -10.084321 -4.0269275 -0.92874783 5.399561 6.91519 -2.417708 3.4752312 -0.51565623 6.9591017 -2.0027084 9.860177 -1.2602489 8.076341 -3.7731085 -0.12457222 -8.050987 2.8431187 0.38448048 5.7432113 5.7455697	L-glutamyl-L-glutamic acid 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of L-glutamyl-L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
3246938	0.7110482 1.84296 1.2034854 -3.8678749 2.237455 -5.116516 -1.900482 1.7189043 -3.6396172 1.9695289 4.918996 -5.4779725 0.9810945 1.7722564 -0.7259853 -3.4217157 -1.4598892 0.736317 -8.512727 1.3468928 -3.4396038 -5.1561294 0.31390718 -4.579105 -2.4028878 3.450818 0.024992216 6.7641206 -2.399911 -6.846408 -0.8767034 -5.5017242 -1.8585079 2.9600859 3.8096836 4.19982 -2.2282133 8.982113 1.0497054 6.4716306 -3.377313 -3.0017462 -1.5934709 -1.656997 -7.717203 1.0352509 1.4314681 -0.056429997 0.10294257 2.1083996 5.370374 0.46939775 4.7362485 1.0599282 4.8467526 -2.9339895 2.6599026 -1.0052085 -1.7284198 -2.625559 0.26528093 -5.857127 2.6254158 5.5243587 0.11117169 2.358054 1.7084984 -0.5482521 3.2727034 -2.7549438 0.03274609 2.3544912 -5.0690985 2.64809 -1.3320963 0.77821004 -4.5749035 1.9501052 0.8822187 3.9162385 -2.938056 -1.3054446 -1.6990365 3.8082027 1.9709045 -1.4380399 2.0635276 2.964125 5.1836123 -1.08633 -1.5240169 2.4773827 2.795456 0.25034687 -1.7248547 2.0964296 3.1172495 0.5424983 2.095829 1.596689 2.6954017 0.32689065 -1.4615237 -1.4152718 -7.5030737 1.129453 -0.7240921 -3.5363252 1.992507 6.566196 -4.676471 -0.27978322 -6.939261 -0.9670829 2.252301 4.3598137 0.6378924 3.0540051 2.5685077 2.9110093 6.7695584 -0.9987492 -2.4973464 -0.77647066 0.96083784 -11.436563 7.471956 9.230365 0.30768925 4.5110226 6.194362 -3.3991158 -4.148628 2.5669777 3.5008585 1.3139114 1.4515321 0.74388057 9.985995 1.3021787 -4.1918035 1.0024873 -0.38635004 2.7966056 7.9000797 -8.028218 0.1225004 5.07866 -3.7748737 0.9286485 1.6658077 -0.048366174 -8.936121 1.047177 -2.2716792 2.5560274 2.9870808 5.2779136 9.343352 -1.3370847 -6.405041 4.3785863 -2.6953394 -5.837714 3.7493343 -3.2157016 3.269066 6.529386 -2.4062045 4.8636355 4.2627487 7.209212 0.4078454 4.4335446 -0.11575559 0.31475362 10.559626 3.6755908 -5.6307063 -7.732871 3.325508 0.81751466 -3.9963062 -2.591918 4.3623667 1.4422398 -6.6168594 3.2163658 1.6258811 4.848585 6.3866196 9.832822 0.24540557 -1.750283 -0.8507905 -0.5076552 1.8100489 4.8374557 2.1223245 0.26259196 -4.345486 -1.0496608 1.6982299 1.5932584 2.1631808 -0.7573038 1.9564016 0.12736848 2.7931943 2.8760114 -2.8608935 -0.4337827 0.9011048 -2.945569 -0.32211512 0.97136796 -3.4043784 -0.5078565 5.36716 -0.82049954 -1.1551298 4.619499 -3.7775147 2.4940321 -8.954922 -0.64018655 -2.764459 1.3639997 -2.5279458 1.8085594 4.583739 3.1447048 -3.6414468 -5.370164 4.271897 1.6531713 6.9964232 -1.0761219 -3.9461398 0.0054608434 -0.16204372 1.3304342 1.8924673 -1.5829057 2.3322084 -0.70434123 -0.08045074 1.2779005 -2.3614452 1.6867149 3.1848373 3.3889995 -1.0881531 0.433039 0.46963072 -0.4451708 4.7826777 -1.6704681 -1.9436774 -3.1414883 3.7365782 -4.4881783 0.033753574 -3.4733543 5.088417 2.3910108 0.6082653 -3.2282438 4.916669 -1.5654471 -3.3676448 -0.9594524 4.8209815 5.0521383 3.247131 3.5722766 -0.5773657 -1.9815366 1.0157831 -4.368769 -3.148816 -0.35499638 -1.5934757 0.32990664 3.969929 2.5441794 3.6088274 -2.9314704 1.9897122 -0.50913364 8.304909 3.3783247 4.448813 -3.4021757 2.032426 -7.692396 -1.0519574 3.2904167 3.5940297 3.8173625	O-hexanoyl-L-carnitine is an O-hexanoylcarnitine that has L configuration. It has a role as a human metabolite. It is an O-hexanoylcarnitine and a saturated fatty acyl-L-carnitine.
9974373	1.5665401 1.4976519 0.7020394 -3.6901863 3.8971152 -2.463866 -1.8319582 2.6714153 -3.8969474 2.3533044 4.50835 -5.5237756 1.5043057 1.8230298 -0.69237745 -3.7464929 -1.5671308 2.4115272 -8.607336 -0.1182489 -1.9749882 -4.138861 0.10093057 -5.8430467 -2.9532304 4.716959 -0.69914454 6.6509748 -3.463852 -5.5366297 0.0760281 -4.2991233 -1.057719 2.973977 4.2796316 4.4568605 -2.979372 10.922269 -0.12111774 4.9877357 -2.1832154 -4.2744737 -1.7197565 -1.6152841 -7.5528827 0.8773609 0.7037593 0.5789163 0.6332554 2.506652 4.8039947 0.03949388 4.7530675 1.0990263 4.0811396 -4.466823 1.4821489 -1.2381096 -0.41813904 -2.8753688 -0.76541543 -6.784171 1.9313432 7.139171 2.6053894 2.0727124 -0.24813452 -1.5690739 2.7293136 -2.5440538 -0.6702688 -0.2355836 -3.6682682 4.1655836 0.046711136 1.2612007 -3.8853586 3.5322063 0.9124218 2.8823936 -3.6546588 -0.28757858 -0.4703725 4.4493065 1.0612732 -0.42160028 2.8627348 2.3322184 8.29611 -2.531248 -0.5646668 3.8237402 4.446123 -0.8263602 -0.6512453 0.801234 3.0171504 0.3006369 3.893266 4.4885116 2.7904227 1.9542075 -1.1627338 -0.044636995 -8.053589 3.2424853 0.8037966 -2.5859275 3.1558518 7.731973 -4.6703043 2.283491 -7.2183366 -1.476559 2.6413906 3.8134513 -0.012455428 3.5462708 2.675156 5.187182 7.6863656 0.72844505 -3.9742434 0.0037046857 1.4589202 -14.024152 6.896012 8.347486 1.2182233 5.774942 7.04787 -5.4055643 -3.1895177 2.6957462 3.962248 1.7839267 2.9302318 1.9109417 9.806098 0.9489156 -5.285471 2.590485 0.20283711 2.390205 8.366596 -9.489147 -1.8695112 6.8987155 -5.537257 1.122698 2.6784174 -0.2165096 -7.4321547 1.9573433 -4.3094997 3.6249175 2.7228699 6.6720996 11.051265 -0.9743444 -6.132555 4.188513 -4.429481 -5.4526443 6.219323 -0.5051341 3.0326207 8.120936 -2.367002 5.7560573 5.9113755 8.396688 -0.18474129 3.1896906 -0.65490246 0.17526019 11.824631 3.447223 -8.375376 -8.413981 1.8018142 1.4259402 -4.21752 -3.344362 5.4950747 2.5686224 -5.011808 2.4697487 1.0917368 5.088755 4.774492 9.519229 -1.1960843 -1.2361486 0.54715586 -0.623114 0.22992411 5.6596475 3.3456104 1.7676847 -4.3661304 -1.2154253 1.1450635 0.9862674 2.2521052 -2.9320076 0.6259192 -0.07861752 1.1067324 1.680974 -3.8044548 -0.60260785 2.429646 -5.4708576 -0.6398194 1.0837862 -3.6255584 0.52268106 5.9316845 -1.7152787 -1.5595621 4.7801576 -4.2273498 1.7993215 -10.644676 -0.41007286 -3.643484 0.1983271 -1.768608 3.0953693 3.1623683 2.3300736 -3.2535677 -4.8754063 2.22492 1.6292998 7.174479 -0.34175688 -4.42217 0.10672556 -1.1171188 -0.25332892 2.9089437 -1.6880059 1.8397372 1.1019733 1.3950231 -0.018219348 -1.877351 3.6672006 2.0297203 2.540128 0.3653761 0.65328234 0.6894939 -1.7253555 3.611797 -3.2930365 -3.7395613 -4.31925 2.7883675 -4.19858 -1.5657293 -4.6186733 6.277092 0.89639044 0.55928427 -4.7330055 4.408841 -1.3195089 -3.969776 -2.1438215 3.5693305 3.2579927 1.9489493 5.8373713 -2.3243346 -2.2217658 3.783783 -3.8841712 -2.9434116 -1.2354609 -2.3557484 -0.408209 4.657437 2.8397834 3.3511348 -1.4005469 3.1905236 2.582396 6.777419 3.5359974 4.659787 -1.3850992 4.201407 -6.2764792 0.7421694 2.753142 3.2952309 3.8370883	Decanoylcholine is an acylcholine obtained by formal condensation of the carboxy group of decanoic acid with the hydroxy group of choline. It has a role as a metabolite. It derives from a decanoic acid.
25202847	3.5744605 11.588277 1.8247466 -0.59417677 4.7105803 -15.140042 -2.0796876 7.7840166 6.9015007 5.7202406 7.7230577 -7.8405294 -4.453323 7.8960924 1.4036715 -5.0935144 1.2242066 -0.057412833 -16.821543 6.8908267 -8.732722 -8.755617 -10.322109 -4.1482096 -8.228084 3.1684184 -2.122979 7.166056 -2.9632823 -7.403843 -0.895635 -1.485644 1.1190432 6.0126195 12.097648 1.3048652 1.1498392 7.4027376 0.25240415 -2.9501066 -6.7391176 1.8779645 -1.8557156 -3.7819633 -8.31156 0.90161973 4.6094904 1.0993419 -1.7307961 4.364938 12.2566805 -2.7366138 6.8541665 3.4475286 8.948962 -4.2559576 -2.4854968 -2.9436855 -7.3652587 -4.0927267 4.1561446 -4.761828 3.7819638 4.561804 -2.7540176 0.46787864 2.777864 1.1047152 3.6704278 -1.883066 1.7998254 4.1546464 -9.502404 3.6820824 -1.4061571 0.65852606 -11.065324 7.807443 1.5723397 3.6330516 -3.5001915 -8.04709 -0.952579 0.79408544 -1.5649513 -0.9140967 10.043995 6.225497 7.738447 -3.6356902 -1.8850029 -1.8325475 2.5192535 -0.22418109 -6.653165 -0.50172895 8.339737 -1.4505324 2.7172582 -0.6614621 4.641397 4.02558 -9.387376 -1.2529707 1.4944488 -1.2450008 4.6471834 -3.2937732 3.7994666 9.442664 -8.698706 -2.648995 -3.5438666 -0.43811193 13.959251 -0.45289963 -1.0896722 -2.5033305 9.175011 5.1146007 11.521101 -1.8812395 -15.994398 -0.9921801 6.3969746 -13.403172 15.754763 9.630108 -1.6322901 10.823931 4.4614153 2.280094 -9.420934 8.983751 15.71793 2.2074883 8.358731 0.86796576 11.832875 8.702113 0.29865414 -2.1529303 1.6545534 5.8421125 16.835516 -5.620957 -1.1547093 16.844791 -10.884159 2.4104865 10.449154 2.6975014 -14.032644 -2.5470579 -1.2562237 6.076177 12.199969 10.559054 11.10337 -5.4007754 -7.3386874 -0.39084998 -12.701947 -3.9571166 5.419306 -7.7584186 18.428307 5.112048 -9.708037 0.56593555 7.2542114 5.5579348 7.258764 -5.3566318 -0.15131313 -3.5778656 12.35864 3.8451595 4.573731 -0.06906098 -3.1960158 1.8319178 -4.722954 -3.9528563 3.8829339 -2.020931 1.4626133 -3.433251 2.772636 -2.773262 8.553356 6.205202 0.91428 1.1514119 -6.1482096 4.5155854 0.9918289 -2.21541 -3.1228974 0.1391791 -6.556813 -6.1179314 5.263685 9.891665 5.7737846 3.0440938 0.046055175 -2.7214437 5.7477055 7.7441425 -0.034161568 -0.12941726 -2.8061395 2.5031025 -4.2889776 5.0834007 -0.2196328 4.8451157 6.778947 -3.0952911 -2.314099 -9.260674 -3.6889474 2.9259167 -6.8260236 -7.8773775 -4.97989 -3.9693115 1.4992336 -1.8436608 0.5152811 6.681975 0.3953073 0.74582416 -1.8764716 -0.90278417 10.685784 -1.8216532 -2.8044477 -2.5838125 3.7951033 -3.5742087 -2.9409475 -3.7657518 6.4696155 -1.3945111 1.0907239 -2.7900178 -0.68384314 -0.03950104 5.031767 4.2965174 3.1142297 2.0066524 2.620147 7.8437433 -0.9798877 -12.988035 -3.832655 -1.1816112 -1.0094105 -1.4662386 -0.108644366 -0.32643396 5.0691843 -4.043153 1.4123712 2.11185 3.292832 -0.24090143 -0.53571236 4.9241676 6.309454 -4.040995 13.912992 7.3308873 3.570952 -9.724328 0.926921 4.0486197 5.3599286 -8.268566 -6.3060436 -0.8664975 7.246285 -7.53304 -0.7597041 -6.370433 4.0692525 -0.9723596 4.1699495 -1.8566986 10.05267 -5.0725126 4.366753 -7.952389 -5.2226133 1.4736196 2.5509033 5.1340833	CDP-ethanolamine(1-) is conjugate base of CDP-ethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a CDP-ethanolamine.
148123	5.3558598 14.457978 -1.9080918 -8.767598 -12.273942 -16.629835 -10.936325 0.45795146 2.1296635 10.638579 15.865594 -8.343039 -0.115978375 14.062689 5.0144906 -3.735626 19.405989 -2.4728794 -25.974405 10.753578 -4.6934667 -17.063457 -5.7272778 -5.3111935 -11.6561775 -5.601415 2.2385802 21.542788 -3.5328166 -15.315493 1.0966393 -5.199772 -0.64211285 14.155562 13.124083 6.13198 2.37354 12.230286 -4.5208206 3.633916 -10.217164 12.277966 10.231872 -12.471702 -5.557094 -8.516201 8.33726 -3.426932 -4.889208 11.616221 19.772768 -6.1607995 9.780094 2.9607625 8.370544 9.230105 -6.0923185 2.1189742 -9.035922 0.025730962 10.657557 -10.122154 -1.793775 22.520342 -8.608466 1.9551756 8.075198 8.783847 1.3990015 0.71633434 -7.764467 9.252042 -18.237637 4.4223957 0.9408257 -2.7664328 -15.753219 14.934993 10.314165 18.464075 -6.0122395 -5.474297 1.1052983 12.880425 -2.4065273 -13.10073 9.287181 -3.9419496 21.93662 -3.0113337 -0.43565327 -7.908054 -4.2295604 8.962639 -4.928585 9.3194895 9.274915 6.2590065 -9.615286 -5.511624 4.510528 -13.369719 -13.509672 -5.396587 10.991756 2.5606804 -6.405471 -14.166404 -1.2944286 11.138954 -10.18537 -3.829598 -4.54449 -4.995044 16.704039 -7.6896286 2.713403 2.78646 5.8591204 11.000015 2.8007035 -0.18255165 -9.332295 -5.7632003 14.98206 -23.150703 18.979475 11.547322 -2.2137082 13.289351 9.039535 3.7961211 -20.611576 12.202597 18.74782 6.4402747 0.11391045 -2.6856592 13.981895 15.058913 -9.049857 -3.683559 -4.874949 4.0798883 21.871449 -19.664238 -8.981234 9.870687 -12.961795 -0.36751103 7.4132037 -6.4219947 -25.306496 7.6681833 3.5648296 1.9420841 10.582034 6.8252597 11.852943 -14.102051 -12.820357 1.7847788 -9.156479 -7.4755273 -4.7642174 -2.1025124 32.435165 15.230845 -21.21999 -8.589628 4.929578 12.512693 8.230941 4.7233434 -2.3519018 -9.226867 14.150858 17.249222 -10.269814 -2.6997037 4.34169 0.29776415 -17.438053 0.2625538 2.474165 -0.91821647 -17.551832 8.844547 4.3711095 2.286385 14.15052 5.518244 2.6731296 -7.091249 3.7456474 -1.2983944 17.061605 -0.81556535 0.79019505 6.006892 -2.9045005 -9.73449 5.9268255 17.366343 3.9504266 3.0791583 11.187104 1.369381 14.566525 14.135966 4.9467764 4.524158 -4.5740185 -6.835353 4.662081 8.162963 -7.288631 5.7871156 6.884041 1.4378731 5.176279 -14.686598 -8.760394 1.7266797 -15.3431015 -9.05415 3.1440938 3.2858067 4.3146214 4.330636 12.234566 17.104708 2.0644906 -2.0267534 -0.6075667 5.0059605 1.2354598 -0.05780902 -7.295516 -10.66574 -0.85740995 -0.070227146 -8.828836 1.1465741 -2.9608815 -9.323698 0.03448683 2.2287216 -12.586642 -5.0955915 5.029973 11.060803 -1.044004 1.2520566 -4.321452 9.219257 4.97993 -9.019941 5.9494157 1.5597425 -7.37024 -2.2162142 -7.617236 -2.0298553 -7.295903 -5.980174 -1.5963509 2.3929963 7.553217 -1.0958782 6.4368663 -7.4214206 1.346517 18.01442 20.234438 -6.5799823 0.30339658 6.488424 -3.0628736 -2.3949037 -21.455322 -12.432727 -11.630077 13.262654 7.978192 -10.429265 -3.4636629 -3.131355 14.1041355 3.8403375 13.04055 -4.6283813 28.76093 -4.1414804 -4.6709194 -26.493958 2.0821345 1.1116099 7.222064 13.017552	Docetaxel trihydrate is the trihydrate form of docetaxel. It is used for the treatment of breast, ovarian, and non-small cell lung cancer, and with prednisone or prednisolone in hormone-refractory metastatic prostate cancer. It has a role as an antineoplastic agent. It is a hydrate and a secondary alpha-hydroxy ketone. It contains a member of docetaxel anhydrous.
56927866	0.5585121 8.117621 -4.495123 -4.0865493 3.1582646 -4.972112 -9.661685 3.259609 -6.412421 3.9863663 5.661235 -7.0217357 2.6252043 12.9113 5.3053045 -3.904661 1.4374598 2.5337133 -8.856769 5.2598896 -4.1847987 -1.049737 -0.42568114 -7.1002893 -2.047995 -0.5454775 -2.8773327 6.21715 -3.6329012 -3.8944657 -0.04413104 2.8872383 4.4221277 4.8596816 0.14258555 5.2064996 2.0068023 1.4333124 0.09094181 -1.8963436 -1.4025081 2.747191 2.4161205 -1.7472882 -1.9115995 -2.9866235 11.8220215 -8.129777 -0.84747696 -0.034230325 6.230497 0.5167728 4.9831715 3.899334 -3.0622 0.28545436 -2.372794 -6.72574 -5.258017 -1.8119878 -2.4890811 -3.4015012 -0.8281319 4.5529504 -1.6344872 1.27767 -2.7313561 -0.47393626 -2.936358 3.522039 0.6424743 2.1933453 -3.2795448 0.012730405 -3.860839 -1.9652518 -7.7790437 7.6496425 8.867126 6.853004 2.3832028 -5.208246 3.8690186 0.39996362 -1.9262537 1.6648651 2.492852 -0.8032137 10.720128 -3.782055 -5.702078 -8.854727 -0.35016137 0.4714709 1.2303368 1.0851779 1.4262658 -1.7496206 -4.0886965 1.4615626 -1.1276673 -7.860611 -5.922913 -4.260814 5.098961 2.7317867 0.9183298 -4.873308 2.009882 3.1419363 -4.571724 -3.3488877 -8.618768 -5.404455 5.6298566 -3.9831715 4.659183 1.0925769 -0.25177997 7.567791 4.2877865 -3.471248 -6.458631 -0.99606764 10.530936 -8.812136 8.066766 5.1575847 -0.49111995 3.2050967 5.35726 0.057143077 -8.959308 3.0615513 9.276889 1.9583647 -2.388787 -6.5561247 0.6021032 5.5627227 -4.2360535 1.0874023 0.93596363 4.6594176 11.118022 -6.9035335 -2.015436 4.308396 -10.287859 2.4386108 11.569103 -6.446932 -10.040352 2.368797 -4.461495 -2.143772 3.0651023 1.738904 1.101392 -11.180983 0.6321393 -0.12515233 -7.5538225 -1.866864 7.1830635 -4.0386105 12.267389 5.0912433 0.46776256 -3.592595 0.5300645 -2.6491487 9.551581 -0.73434216 5.0358243 -3.7713118 6.074614 -1.2642007 -6.591292 2.358617 8.155321 -1.013296 -4.8410416 -5.317187 5.656855 0.2692105 -7.213071 4.1925344 -2.345803 -2.1555696 12.082578 -3.8825183 0.09551827 -3.2895112 -4.946793 -4.309854 1.28022 -1.0602065 -0.9767334 -2.3491144 3.0525255 -11.826467 1.8852034 2.7072458 0.9701324 2.2989573 -0.66498613 -2.6930134 8.634898 2.9105287 -1.5085315 10.019299 5.689433 5.4267526 6.1415677 5.4589787 -2.1382475 6.584297 -2.7950819 -3.8209035 4.0086565 -13.875409 -6.84391 -4.882619 -8.828877 -0.50638944 12.02994 -6.161632 2.4005027 -5.8361235 2.401223 10.5540905 3.5842516 -4.7914424 -2.0350797 2.137513 -4.5641265 1.53402 3.2925951 -0.2356999 2.045075 -8.795837 -4.649806 -0.11001768 -1.0837777 -1.322476 7.013485 0.713484 -4.0149064 3.5253737 0.70775074 7.307968 6.284221 -2.143152 -5.8569984 0.25868034 5.5142035 -4.5721045 0.670568 -10.979611 -1.117198 -3.7606378 -8.199803 6.3282256 -6.214832 -1.605053 -3.6077816 2.9713495 0.7279467 8.217448 1.2655773 0.08916223 3.0040736 8.937375 12.639613 -7.1441617 4.8912697 6.4288955 -0.061553746 -0.255157 -7.463075 -8.697533 -5.306259 9.3017435 3.6028395 -2.5902278 6.8962812 -0.47506517 4.2090635 -1.8083028 2.9172559 1.9852601 6.6544127 -1.8110468 3.8205855 -5.0582323 1.5899589 4.4241476 0.34734637 2.4272413	2-(3-methoxybenzyl)-5-[5-(2-thienyl)-2-thienyl]-1,3,4-oxadiazole is a 2,2'-bithiophene that is 1,3,4-oxadiazole bearing 2,2'-bithiophen-5-yl and 4-methoxybenzyl groups at positions 2 and 5 respectively. It is a member of 1,3,4-oxadiazoles and a member of 2,2'-bithiophenes.
25245148	8.572356 23.082644 5.135984 -8.585771 6.7685122 -25.919582 -5.0381007 16.481567 1.3311434 16.065214 19.612648 -16.349173 1.8394504 9.2717085 6.5250483 -10.171981 9.5736475 2.2253087 -37.915836 15.053602 -19.796318 -18.901678 -18.745768 -20.328709 -18.318312 8.900528 5.7902794 22.213085 -9.489176 -16.398327 -0.11575702 -1.4480091 2.1643543 17.443792 24.554623 10.844817 3.150751 22.226976 0.7871008 5.1122265 -11.722339 -2.6446455 -5.283759 -8.006653 -21.796856 1.8761365 6.8503194 0.7119461 -3.033035 10.346094 22.996088 2.2046194 14.039784 13.46083 18.164482 -7.919797 1.557623 -0.7627229 -6.981526 -15.171215 4.439715 -15.613303 10.317872 21.62239 -2.8664198 -0.26503104 5.917011 1.3465426 7.408815 0.17273706 2.6915886 5.8957763 -22.983786 10.182133 -1.1291395 3.8982863 -19.13507 12.977445 6.6750803 7.6164064 -10.160387 -8.497743 0.040656976 14.018721 2.5028467 -2.850546 11.182457 5.7285757 20.935175 -13.32842 -2.5441751 0.5094623 11.168075 2.8018026 -6.801254 -0.7509244 13.953907 -2.6836493 7.0029516 5.4820876 12.289307 9.801209 -14.082454 -1.9779627 -4.247705 0.7358036 1.6924396 0.79231983 9.385296 24.599401 -19.253864 -2.811894 -16.414026 -5.047795 12.873696 -2.6718318 -5.887493 5.3067145 15.881941 17.716032 22.721006 -1.0347476 -23.575478 0.11773587 14.572266 -29.150633 31.634169 19.416134 -4.8521247 24.240273 17.455505 -2.182305 -19.566927 20.97984 29.82593 -1.9636031 9.433032 0.80574423 31.84185 17.879536 -3.0701184 -4.7365756 5.804504 18.1184 31.032661 -29.108032 -9.477854 30.122606 -26.919266 3.1786954 15.600224 -0.44204947 -26.794827 5.6945143 -8.207294 5.854323 19.477314 24.505781 30.064005 -12.617397 -18.724113 3.9961784 -22.979197 -11.853298 12.74318 -10.163336 31.228312 17.105375 -16.895046 0.23612353 7.041268 16.111607 11.653752 -4.771452 0.22756247 -4.771311 29.897072 10.373891 -5.835556 -6.7007146 2.5720525 -1.6580379 -9.280592 -2.2525434 18.136782 3.5620365 -3.8961334 -5.2329726 3.9241536 1.1236017 16.289043 16.799917 3.7892148 -6.208697 -2.9110515 10.378467 5.397101 -1.659653 0.5638858 -0.532741 -7.923493 -9.730495 13.0027685 15.361691 3.6573133 0.36118758 3.109059 -5.8986835 12.902514 11.788955 2.9114275 5.7826767 4.320635 -0.6262012 3.3011606 10.272213 -6.3106313 5.781752 15.7658415 -3.2125251 -5.291628 -4.100713 -10.628934 9.77939 -23.370663 -7.8178697 -9.243498 0.8896111 -0.37704372 0.7516365 1.2746981 13.327355 -7.2095346 -6.990239 -0.26074705 1.2483363 20.729422 -5.500929 -6.263482 -8.032938 3.9865098 -1.052512 -0.37491652 -6.682478 11.648139 0.987544 0.89605045 -9.175628 -5.8476176 3.4975033 17.249237 8.169601 5.145059 1.4069897 -1.1449728 5.5844517 8.31089 -21.892311 -9.727142 -5.767073 -1.660406 -12.19257 -6.440849 -4.799127 7.5686893 -2.956123 12.095341 0.50755054 12.747673 -7.1935234 -2.708793 4.0858493 12.918803 -1.392009 20.513697 11.317784 -4.5446997 -12.314645 3.7560139 -0.43023005 -2.0631182 -3.9513652 -10.42308 1.2213274 15.532448 -6.685623 1.0349699 -7.2844844 12.260434 -1.360918 16.96637 -3.1825883 16.243284 -5.4310746 4.1889114 -17.922224 -0.8784741 9.412639 8.100237 8.835718	(3E,5Z)-tetradecadienoyl-CoA is an unsaturated fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,5Z)-tetradecadienoic acid. It is an unsaturated fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a (3E,5Z)-tetradecadienoic acid. It is a conjugate acid of a (3E,5Z)-tetradecadienoyl-CoA(4-).
138911108	-0.10709801 4.8035727 -4.341837 -4.232896 2.1164124 -4.3367367 -6.582073 5.349232 -0.7197293 1.6529251 6.6641607 -7.8961415 1.7265037 13.709337 5.5352864 -5.5505404 1.9977349 -0.9186204 -11.74304 4.442704 -6.5661016 -3.705399 -2.0058413 -6.3883643 -3.0102475 -1.2837658 -0.14562717 7.922465 -5.9864397 -3.6117988 -0.50086987 0.6081691 3.3926187 6.700107 1.7460035 7.081513 0.88330364 3.7645462 0.528701 -3.3711462 -0.11526485 0.87885916 1.2775524 -3.26104 -3.497935 -1.5589676 10.375201 -5.8018794 1.0919769 4.9193034 5.4589295 -1.1467493 6.5512133 7.6119013 -1.2282516 0.7449932 -2.7344759 -3.891259 -5.646807 -2.0841303 0.25968307 -2.107905 0.17324759 3.3954518 -4.474784 1.115149 -0.9324868 2.9738793 -0.57689756 1.4343946 1.527831 -0.15696225 -5.528509 -2.8851988 -4.4711585 -1.4498353 -8.123892 8.44763 9.847834 9.097596 1.5808265 -4.1578803 2.0447772 2.712856 -2.1166348 0.22733793 -0.09336628 0.1526556 8.9771 -2.5817716 -6.276019 -3.8037062 -1.068023 0.7033761 -0.15953799 3.052427 3.8724031 0.59575474 -3.2881851 2.378247 -2.1966352 -6.892394 -7.5791755 -2.3034396 2.0390663 1.0300419 1.0170525 -5.2603774 2.116803 1.5789523 -7.3561163 -1.9006816 -6.184482 -5.8392167 4.833382 -3.6587553 5.014045 2.0837328 1.1235851 9.3207035 6.937359 -1.9268435 -7.7107816 -4.6746755 9.197288 -8.929847 11.992886 0.65029955 0.45072374 3.8803604 5.899276 -0.40186626 -8.507368 4.0589404 8.910889 1.4716512 1.1051687 -5.155702 5.7500305 8.572797 -5.1716423 -0.9832895 -2.996848 3.975434 9.858185 -7.3808517 -2.808062 5.0303316 -8.2064495 0.45797873 8.325902 -3.6970975 -10.952474 -0.32627273 -1.9639117 -2.3874063 4.71331 1.3634853 2.2056017 -8.102815 -1.6921787 1.2868986 -8.821244 -1.8633082 5.6714606 -5.469736 9.006608 5.863556 -1.5083579 -2.7982895 0.93542993 -0.91221404 9.458684 -1.1941764 1.4792612 -3.4643974 6.009499 2.854182 -2.9392743 -0.36903104 4.6820097 2.0954466 -2.9455462 -3.4547036 5.2067676 -0.78177863 -5.2279654 4.756566 -0.05894357 0.1860035 11.672213 1.8043667 -0.08014318 -0.84990096 -3.287822 -5.433673 -1.139865 -3.3740113 -0.6264667 -3.414779 0.34545726 -10.04077 4.329353 5.010166 -2.438039 4.2353787 -0.57462037 -1.1973721 8.259449 5.1463614 -3.5171673 7.47451 3.3651698 5.8375897 4.0200434 2.4327445 -0.22753325 3.6269357 -3.0205417 -1.4979099 0.5355689 -11.610959 -8.650727 -1.1978334 -7.1976204 -3.1609607 10.486979 -4.85169 3.5278087 -5.2081323 -0.38560697 10.3680725 2.069022 -3.7151868 0.38825345 1.9052235 -0.55226564 -0.27356407 2.5845034 1.2944248 2.7209446 -6.323268 -2.7590818 -1.7543393 0.15013331 0.44222534 8.134029 0.6233543 -3.496257 1.0266054 0.08619682 5.307369 6.5101013 -2.5119524 -6.881441 -0.47635162 4.3512025 -6.179092 1.6817044 -7.9318004 1.1356195 -3.428058 -4.8197184 5.5525565 -5.8548203 0.12682782 -2.6169586 2.8160625 0.93704116 8.266909 2.7311935 -1.2365967 4.8822217 10.23094 11.52931 -7.4228806 5.9314456 4.5914893 1.8739817 -1.7206653 -7.8311486 -7.870674 -6.739439 8.420035 7.9703546 -5.143188 6.724597 0.0932595 5.060677 -2.7247288 7.0272217 1.0140744 6.55479 -3.7882743 0.7090391 -5.2760534 -0.33155167 3.5503674 -0.11913927 1.3722208	5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1-) is an aryl sulfate oxoanion that is the conjugate base of 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate.
5281116	2.590071 3.669171 1.1734576 -6.9852333 1.2616988 -3.997336 -2.7056458 5.61326 -6.2384615 4.278123 5.4936576 -8.0937195 2.2903433 -2.6621737 -1.3536468 -4.5312543 0.012505183 6.1650853 -9.074823 -0.69562215 -3.9518948 -3.040213 0.61992 -13.297648 -2.427973 7.773985 0.70485145 9.262234 -6.0411406 -5.6878242 0.48079938 -4.763506 -0.37613326 6.2957096 7.523739 6.5775537 -4.739128 13.917744 -1.9507331 7.6625767 -1.680108 -9.136833 -0.55567646 -1.9792831 -10.299012 0.88870734 -2.4687753 3.0899525 -1.077484 5.8875813 6.6881576 4.267401 6.421828 6.546815 3.7077358 -7.5128746 0.74264264 -1.3738409 1.4852684 -3.7051125 -1.256593 -10.970262 0.3562752 13.080865 5.913777 0.6169221 -0.76024777 -1.3349526 3.9519641 -3.6755564 0.9269464 -2.183122 -4.4283834 5.3297434 -1.7484032 0.5356132 -0.82890975 6.2337103 2.2042248 1.0317758 -6.352983 -1.6376021 1.01672 8.095502 1.8688009 -0.46930212 1.8506837 2.48118 11.579112 -6.850159 2.58293 6.9248385 7.061596 -1.5094252 0.5062824 -1.6009375 0.87783754 -0.3067727 5.0856185 7.117223 4.822297 4.1453433 -5.4794674 -0.8147911 -8.917446 6.297173 1.2408854 1.5475147 4.433461 8.727359 -4.5650277 6.143846 -9.049331 -2.6425333 0.0013214648 -0.7101234 -1.9098449 4.8140836 5.9332895 10.3176155 11.917305 3.714493 -4.7362914 -0.40671274 4.3963523 -15.428203 6.6775246 10.995305 -0.06335045 6.759706 11.568272 -7.906217 -3.8046422 3.2691379 6.8902693 -3.243955 4.797851 2.831984 13.903056 0.19871724 -6.7500196 1.6577756 0.9362967 5.123879 10.469055 -15.920178 -5.9323354 10.652093 -8.85744 1.0914038 2.025738 -1.1754595 -7.940887 3.2373126 -4.9502954 3.5952182 5.2534328 10.3106785 15.155341 -0.9460622 -11.042855 3.255114 -5.111259 -7.1632986 7.8984203 1.0310558 5.1782985 10.285756 -4.60133 7.356587 3.8880014 8.1902485 -1.031086 1.7297957 -2.353843 -0.09720625 13.591762 4.5365357 -12.05954 -11.743748 1.510271 1.2847105 -4.7895107 1.3938276 8.049277 5.0690565 -3.0977035 -0.037963107 5.219445 9.184708 2.488415 12.831584 -2.6921997 -1.2148471 -0.3123919 2.5656781 2.2527905 6.952596 6.1880116 1.7710185 -6.675428 -0.13627383 3.2431471 3.1546707 1.2290317 -8.269335 1.1583931 -0.5050959 0.8608538 0.09856998 -4.5521803 0.647612 5.9615574 -10.53687 2.4554875 -3.022324 -6.6331115 -3.248661 9.02669 -4.131449 -3.9238212 7.4569597 -6.0793552 5.403948 -18.527914 3.0095441 -5.5346 0.38946626 -6.6206064 7.39169 0.6638346 1.590296 -5.202948 -4.5543704 0.5930075 0.7504029 11.355853 -0.1965993 -4.958961 -0.1831612 -1.9425831 -3.2351525 2.7993088 -1.8369366 2.2734456 3.4443638 2.391954 -2.2708855 -4.8275394 8.663478 7.0771284 -1.5119059 -1.9784414 2.4905636 1.909392 -3.6392674 7.5467925 -7.1919084 -7.7034483 -5.3741865 1.8786814 -6.2462096 -1.8028817 -4.135283 4.56139 0.45445994 2.0087023 -7.3218284 7.837351 -3.2649584 -6.0248847 -3.8354535 1.8013327 3.1508784 -0.80394244 11.706219 -4.298159 -3.1927252 6.9599876 -5.351337 -6.66333 0.508532 -2.6010904 -2.8121924 8.2370405 4.706001 1.6275493 -1.4879292 7.111353 6.7897253 8.327267 1.9726814 5.5512524 -0.048153237 3.5987751 -6.1186104 6.1852307 -0.18992743 4.326428 5.15451	Erucic acid is a docosenoic acid having a cis- double bond at C-13. It is found particularly in brassicas - it is a major component of mustard and rapeseed oils and is produced by broccoli, Brussels sprouts, kale, and wallflowers. It is a conjugate acid of an erucate.
91851652	-0.5412664 5.4010124 2.1760375 -0.27351108 -0.42809087 -14.263747 0.54043615 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451551 4.833053 -5.865085 -17.758335 8.219983 -4.079647 -10.964177 -8.237728 -3.465413 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396226 -0.99299157 3.036323 6.6943026 13.325782 -0.776576 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952366 2.3502762 -0.67497087 1.514681 -1.569937 0.10014412 0.3966621 4.5018044 -1.9016186 15.414293 5.0712247 -2.960472 7.086114 0.22778574 10.022839 1.1750827 -3.0089846 7.7778287 -2.6367712 -1.1115576 3.4116178 -6.3571534 0.16432613 4.996045 -3.8729384 -1.7793303 2.9170115 3.8652372 -1.1532451 -6.938502 0.27618185 3.2820728 -5.7455096 3.303668 1.6769507 -5.155011 -11.56183 9.177495 0.1484696 0.9867764 -5.850927 -5.845757 -3.231464 1.7705348 2.8349092 -1.703927 6.72294 1.0605915 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.7975677 1.1505303 -1.8160192 -3.2019174 5.7278867 1.8389702 -0.18520994 -3.3552313 6.666837 -1.0396099 -9.955624 -0.81235784 9.087671 3.4371717 -0.9154456 1.8997761 1.2058558 2.5961123 -5.328588 4.320577 4.440252 -1.588664 12.001198 -7.6564336 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976236 4.213074 -14.001407 10.092952 6.27787 -10.238258 5.289136 -1.43984 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946517 10.015042 -5.330738 0.603624 3.3390121 2.511063 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.2646976 2.156281 -0.113364704 4.6722903 13.991564 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.616837 -0.45595407 3.0260868 -1.6807263 20.49783 5.0868125 -7.162913 -1.3658766 5.88959 8.266325 5.833495 -2.1897256 -2.2215676 1.354154 8.050971 7.9763465 -2.394207 0.445884 -8.412935 1.2269812 -8.281725 -0.041509658 0.9733369 -2.6934462 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.958041 4.8742566 0.2977135 6.3661575 1.5044874 1.233397 1.5821555 1.157604 1.4895545 0.009336958 4.2301254 9.445969 4.5205545 -0.32026297 -1.6298763 0.15865268 0.031869065 6.067811 2.2066548 -1.6321404 -6.2709093 -2.5663922 -4.0241346 6.2205186 -0.2891422 0.018240191 2.7114751 -5.6156073 -1.0715356 -2.6662428 -0.511101 7.28597 -2.2033134 -7.75846 -6.5513763 1.8627273 3.6862774 1.2904811 1.3951467 1.3100618 2.691945 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.4018717 -3.6738207 -2.2958236 -1.8177825 0.24722157 6.9155107 2.0941484 1.0049824 -4.1320863 -1.8529091 -2.3237858 2.428402 2.312421 -5.580207 4.798779 5.1460443 6.4511976 0.41060442 -11.204771 -4.998458 3.531617 -6.362908 -4.0652924 2.0251517 0.02151284 0.74466044 -3.2730854 5.1521344 2.7190123 6.5477266 0.13080625 0.9979303 0.5940475 -0.19151598 0.29277378 11.654605 10.529102 0.020474074 -5.2062483 3.9324453 4.801191 1.024403 -3.184536 1.3031197 0.3425609 6.616689 -7.39277 -5.40241 -4.20241 8.56161 2.9970422 1.861571 -4.7428527 13.6336775 -0.8220173 2.6260965 -11.273514 -0.8736185 -3.797534 5.5342727 2.739456	Beta-D-Xylp-(1->3)-beta-D-Glcp is a glycosylglucose consisting of beta-D-xylopyranose and beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.
12302502	-3.2901516 2.7170372 -3.9422092 -1.4423988 0.65440595 -7.421171 -8.232755 2.5642805 1.0416317 0.20004652 6.6495957 -9.1749525 -0.7238833 12.393479 6.658337 -0.61759055 4.944411 3.204513 -12.122936 4.659757 -2.172122 -6.6010647 -3.739359 -3.443975 -0.51823777 -1.0137472 -4.967705 10.206989 -0.31707487 -3.8142028 3.7468364 -2.7488751 5.795404 3.4931056 1.9570367 4.3803186 0.21734874 3.2387369 0.49035883 -5.288343 -2.9869044 2.0229652 0.80476487 -5.392762 3.9858665 -6.110671 10.562185 -7.3575997 1.0525324 4.017149 6.9848166 -3.3245125 6.403132 5.92498 -1.4796476 2.3675492 -8.513272 -3.5359719 -4.3822684 -0.99526423 -0.14217521 -3.1809814 -4.8720756 3.7288394 -2.0357208 -1.6612574 3.3566434 3.336734 -1.5331844 4.7210693 1.7473812 -2.6971629 1.3121814 -1.3102286 -1.235243 -1.6569657 -8.423581 14.222646 10.957232 7.202063 0.8953261 -3.0667157 3.8125243 1.877517 -0.45493588 -1.1882931 1.907209 -7.4844 12.584752 -5.532487 -3.6258628 -6.252063 -2.7648237 -2.9358 -2.5173678 2.3141441 0.3990124 1.391103 -3.6523788 0.007445812 -2.0538423 -9.887735 -8.77331 -4.891196 8.006043 2.6998355 0.31184614 -4.771453 3.2239385 1.4763404 -3.4463944 -1.2160589 -2.5186238 -0.8297318 10.93387 -4.3871794 -1.6154964 -0.6303619 6.766813 7.640057 4.519275 -0.41810238 -4.769089 0.513343 10.592239 -9.441921 8.477189 8.029104 -3.2595565 2.6634567 1.6697075 2.4319944 -9.344043 0.44328028 13.317151 7.6980004 0.2536766 -4.970757 2.4135163 10.343802 -1.8057715 -1.2815789 -1.5594903 5.744934 5.571867 -5.599907 -1.6673094 -1.4515626 -9.969285 -1.3304871 7.1298046 -2.9671671 -14.965253 2.6023717 -1.1966351 -0.024697877 6.649617 -1.8197831 -1.5536846 -8.6665535 -2.2745857 0.37642962 -2.9389882 -3.2423613 7.4817224 -4.3255944 9.791903 3.7419455 -1.0049443 -6.8044815 -1.3516608 0.23382747 7.17804 -3.1870027 -0.2659068 -1.7707582 2.2200587 1.7048469 -2.4046254 5.8243675 2.4164703 -0.58076644 -8.689491 -4.701507 3.8966389 -0.4383747 -5.508708 4.7001615 0.22776191 1.2453429 6.456723 -3.737167 -0.17412144 1.4697037 -6.3946314 -3.8831933 5.2697835 -3.3402104 -0.94835496 -0.6442418 4.123347 -7.717055 1.8960932 4.3631983 1.1911744 2.8056285 -0.9931783 -4.3115287 4.8276196 1.9623884 0.64676046 6.8844504 3.0896928 -0.72208184 5.870344 4.2791257 1.8583047 3.0538573 -5.936636 -1.0089179 5.4005485 -11.703313 -7.642228 -5.3163295 -4.506834 -3.1679745 7.7577515 -5.572308 4.794014 -6.428516 3.6033092 7.4635973 7.2439723 -2.4437623 -0.6764957 1.50402 -3.6590464 3.3274176 0.6019273 -3.304597 -0.67954916 -12.35189 -11.195918 1.6060202 1.8991954 -4.3527102 7.133822 1.4336283 -7.2136765 -2.0912135 5.1336803 7.5031366 8.028387 0.54849315 -5.457536 -0.2168933 5.1133294 -5.764224 -0.53911215 -9.94158 -1.1594592 -7.3699317 -5.195595 6.377857 -9.297582 0.10957761 -3.6957793 1.6060289 0.91868836 6.510874 2.2914262 -4.283662 2.1184347 10.917863 13.362474 -5.252786 4.18096 5.0452933 -1.9328349 -2.1123235 -13.393775 -6.462055 -6.159459 11.028919 6.0792203 -6.7907605 1.2150501 -2.380115 8.200368 -0.5566478 0.5425117 2.2234502 7.4008675 -3.269907 3.8914292 -6.9288774 1.3481646 -2.23541 1.0921897 7.2832737	Cassameridine is an oxoaporphine alkaloid that is 7H-dibenzo[de,g]quinolin-7-one which is substituted by methylenedioxy grups at the 1,2 and 9,10 positions. Compared with liriodenine, which lacks the 9,10-methylenedioxy group, cassameridine displays only moderate antifungal activity. It has a role as a plant metabolite. It is an organic heterohexacyclic compound, a cyclic acetal, a cyclic ketone, an organonitrogen heterocyclic compound and an oxoaporphine alkaloid.
351795	-2.0744116 2.5085652 -1.0582075 0.78523916 1.7488587 -2.9462035 -4.9824734 0.4118589 -2.2059245 0.9568572 0.9556929 -1.4598253 2.20417 3.572177 1.7094163 -1.3120431 2.900665 2.6559746 -6.2158766 3.0377765 -0.5170578 0.62962294 -0.07742696 -3.6714232 -0.3611537 -0.8830518 -1.0621703 3.9779973 -1.9629177 -2.5833015 -1.5912417 -0.7427262 1.6185043 0.82399124 1.4892073 0.98184603 1.6083417 2.522813 -0.27892354 -0.5623682 -0.23314899 0.24581651 0.83011824 -1.8450575 -2.4015355 -2.0198996 3.9422872 -0.6106099 -0.50896037 0.4089121 3.6243129 0.93181056 2.2163649 1.8978875 -3.074908 -2.8608124 -1.27255 -3.7027464 -2.8156476 -1.2771809 -2.691086 0.31187183 -0.057166636 1.5443366 -0.66700995 2.0508313 -2.3876383 -0.58008236 -0.9251989 1.832074 -0.32916197 3.1874948 -1.4311258 -0.5037379 -2.5131085 0.64851713 -2.2861035 1.8402063 2.965223 5.8105474 2.3263156 0.14224644 0.28705826 3.0790076 -3.5407102 -0.5196764 3.1222394 -1.8630806 3.4185498 0.038284034 -1.1735879 -2.9122505 -1.1464972 0.45201963 0.88159347 0.37099096 -0.8717207 -0.36734623 -4.702706 0.3585871 -1.0697443 -0.5217477 -2.7068055 -1.4855989 1.6792531 0.68300873 3.1355956 -2.760489 -0.16611344 1.7714641 0.6364776 -3.736099 -2.7975104 -1.9838598 4.0434027 -2.8085973 3.5624394 1.2912787 0.5947971 4.317131 1.4687008 -2.035805 -3.0413864 0.3760715 4.7439156 -3.7113373 2.7361004 2.3020983 1.7356544 2.5300062 4.834171 -1.9678768 -4.2051044 1.1674523 4.400599 1.0956783 -1.9055678 -4.925989 0.39974844 4.678433 -2.4324126 0.51978856 2.3702636 2.6970963 5.910617 -3.2907343 -1.572984 0.8732207 -5.4274716 1.8998066 4.397385 -1.8823612 -6.6541576 1.0694432 -0.26539522 -0.11816642 1.4746487 0.111038506 0.39114514 -3.6863873 0.25459993 0.774629 -1.1003441 -2.2788236 2.841258 -3.2515783 4.303728 2.1420302 0.12698942 -2.3304424 -3.2381954 -0.65495896 4.1939373 -2.633921 3.2454586 -2.924612 1.9246718 -1.1594518 -3.7625754 -2.0006106 6.117384 -0.6519338 -0.15969329 -1.8091675 3.867823 -0.69323933 -4.950021 2.01104 -0.64128363 0.055073656 6.8833847 -0.8301687 -1.993933 -1.6438825 -3.5930376 -0.14944834 2.2940557 0.18198802 0.16941622 -1.5440947 1.8983809 -6.578715 2.4128697 -0.51840526 -0.02438806 0.13424274 0.3072873 -1.0141745 4.0247293 1.3782223 -1.3446984 6.4677963 1.0445733 -0.53256476 4.851699 1.1549402 -2.578748 3.247827 -0.2051141 -1.8810381 1.6197423 -3.6153197 -2.3553429 -2.9003508 -5.031054 1.4055439 1.8615177 -2.546895 1.7908944 -0.64238095 -0.3055841 4.5215797 0.8591881 -0.28440174 -1.8547796 0.0017343238 -0.7949891 0.19952017 0.78353745 -0.2932357 2.3738692 -4.4510293 -1.6060164 -0.93495625 -0.25516152 -1.6406646 1.848893 0.06560264 -2.4409754 3.5985138 0.8818757 3.281322 2.7827072 -0.37440985 -3.3371522 0.22174713 2.7575598 -5.8490043 1.5912182 -3.8343825 -0.9833258 -1.1540744 -4.407575 -0.22530255 -3.0928836 -1.3718382 1.0738765 1.4332514 0.8596693 0.62834436 1.7685747 -0.92385966 0.5975254 7.7468505 6.825341 -2.1976235 3.086535 4.258031 -0.5362254 -2.185636 -3.5879688 -6.1614327 -5.897919 3.0435398 1.8307834 -2.216009 2.2460442 -0.7479819 2.9696028 -0.8080409 2.3288763 2.5320551 4.470721 -1.3832889 1.4452116 -1.5082903 0.22483799 1.6525191 2.1377208 2.7916913	Indole-3-acetonitrile is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group. It has a role as an auxin, a plant hormone, a plant metabolite and a human xenobiotic metabolite. It is a nitrile and a member of indoles. It derives from an acetonitrile.
5283471	4.1783323 8.455706 4.5560083 -12.91571 1.8562748 -8.723005 -6.0393953 9.11423 -9.1805105 6.3846984 10.829759 -12.739427 3.0630295 -5.905582 -3.2093558 -6.9822545 -0.35043308 10.640953 -16.162298 -1.1318448 -7.8302627 -4.524483 1.6361465 -21.118567 -4.178886 11.415422 0.7401458 15.087379 -10.148468 -9.694317 2.1369998 -9.385149 -3.1343577 9.26897 13.068332 9.712402 -8.416242 23.261068 -2.6838977 11.956371 -3.8549879 -14.815073 -1.5767452 -5.67265 -17.049665 -0.15265572 -4.479358 7.062031 -2.1442966 11.842375 12.67151 6.937812 10.145592 9.223583 7.8067913 -12.475015 2.5666096 -2.258164 0.15459569 -5.3781953 -3.401968 -18.17665 1.3555539 21.609207 9.4436655 1.7392877 -0.034211367 -2.4887013 7.948118 -3.733788 -0.34334978 -2.1222565 -8.4805155 9.938447 -4.3442583 0.83375967 -3.2179985 11.431445 3.221183 3.128787 -11.655205 -2.516509 0.550569 12.339554 4.359356 -0.052931964 5.9361367 6.3095193 21.41981 -11.566913 5.104419 10.234437 10.188092 -1.84611 0.85883886 -2.1293845 3.80162 -0.34336326 9.718095 11.449695 9.324116 7.0590796 -8.899073 -1.6652768 -16.157269 8.603096 2.9631255 1.5465674 5.9536943 15.536656 -7.391869 8.450375 -14.643474 -3.5265262 1.6044983 0.04096532 -4.6915627 7.3526993 10.654318 15.329492 20.06959 5.606242 -9.448732 -1.6163726 7.696779 -26.501486 13.098723 19.676332 2.1975696 12.4225025 19.479279 -11.7077055 -7.240754 8.272626 13.397758 -4.000491 6.961834 5.707466 23.36501 1.3666962 -12.264852 1.8507488 0.39628696 7.8407197 19.18044 -26.889679 -8.423797 18.744642 -14.746358 2.5866075 4.876169 0.3469139 -12.642258 4.723259 -8.562257 6.3326283 10.317426 18.327694 26.797482 -2.5458157 -19.019844 3.9801774 -9.4713 -12.914242 13.008473 1.5705414 11.071216 16.395794 -9.3392725 13.566398 8.252293 14.934277 -2.8713138 2.708795 -4.7143064 -0.91199255 23.847815 9.263255 -21.085775 -21.185919 2.2068734 2.237059 -8.573737 3.0991535 12.112481 7.694471 -3.7123413 1.8034068 9.054095 14.812431 3.6983056 22.974195 -3.7700727 -0.9274381 -0.37255934 2.0675347 4.0393906 12.272356 8.81946 3.6548629 -11.516087 -1.2203732 6.2031846 6.571724 3.6329963 -12.510698 1.6140016 0.30762458 0.41299444 2.337586 -8.426045 -1.0095705 9.420471 -16.33718 0.66969556 -1.8488433 -10.90067 -4.474192 16.626684 -5.934649 -6.0650945 11.900061 -10.152656 9.697853 -31.599537 4.9257274 -9.258811 1.5304329 -11.381006 11.759211 2.7383242 4.022898 -9.202696 -9.794909 2.388751 1.9922004 20.968534 -0.056985825 -9.243152 0.23560889 -2.0645266 -4.6367426 5.9523897 -4.496481 5.228958 5.785919 3.7634492 -3.6411402 -6.951634 14.463367 11.163479 -1.8680282 -2.9533484 1.7289947 4.060719 -6.0685325 11.5570965 -13.030539 -11.464286 -7.057678 3.4564939 -10.582132 -0.6428514 -7.5685196 10.364819 -0.21218655 1.0517049 -10.272668 13.312028 -6.2427344 -9.069374 -6.60186 2.7365198 4.8240623 2.1036663 21.255404 -7.302799 -8.03092 12.906574 -7.171969 -9.591703 -0.26453692 -5.693732 -3.903766 15.106664 8.353683 3.376704 -4.6303344 11.50652 9.986053 14.598075 4.3823247 11.504772 -1.0336982 7.4923415 -12.610308 9.339387 -1.0390499 6.685862 9.242412	1-oleoyl-2-palmitoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It is a 1,2-diacyl-sn-glycerol and a 1-oleoyl-2-palmitoylglycerol.
101399	-1.6616584 3.544027 -1.8202125 -1.9514518 0.16412972 -4.211353 -2.6196125 3.0948188 -2.649686 1.5841737 3.3365295 -2.169755 0.5074986 1.9478912 1.9418789 -1.5034528 2.2162755 -0.2165449 -5.2106576 3.0345259 -2.845754 -2.9469447 -0.3065825 -3.6921551 -0.0653341 -1.4196686 0.988277 2.655451 -0.89223856 -3.4582334 -0.87279785 -1.5025346 1.4301149 2.541097 1.6871067 5.2604895 2.3834453 1.8847994 0.2745017 2.0871537 -2.4021297 1.1292727 1.1734275 -1.4709853 -2.0839982 0.21320584 3.6377594 -1.2237017 -1.833082 2.4167552 4.7032948 0.5252115 1.9362493 1.4573638 -0.34293044 -0.44623014 -1.8071157 -1.8514355 -2.5112638 0.13974439 0.7772912 0.26540965 0.73183084 1.0895579 -2.813175 3.6727936 0.53973615 1.7597418 -0.24811193 -0.13062575 1.2674658 2.1637743 -2.6688504 0.27051467 -2.1793137 -0.13364506 -3.2643416 2.0838869 2.852448 4.6316333 -0.73943335 -2.8198342 0.99626315 1.343358 -0.42864943 -2.2817175 -1.566822 -1.3488566 2.4392662 -0.0697107 -1.149823 -2.0438893 0.2262474 2.6136062 -0.14457795 -0.0035963356 0.50574523 -1.3609471 -3.9768803 -0.46187633 -0.5870557 -1.4649221 -2.855956 -1.7387273 1.5664039 -0.51424944 -0.96467817 -2.2339382 0.90565765 -0.05693084 -2.2249732 -2.491547 -2.899552 -1.361759 1.8123251 -2.2219858 1.9957112 2.7470076 0.4510708 3.3100796 1.3271308 -0.7502653 -1.99828 -1.8638158 3.6551747 -3.1235375 3.9908078 2.2539802 -1.1424642 -0.2541329 3.2269325 1.1832796 -4.677605 2.884303 2.268215 1.1054678 -1.660581 -4.433168 2.601941 3.7590184 0.2954872 -1.1064308 -0.95260096 2.5655704 5.3671527 -4.162555 -1.3319657 2.163962 -3.148887 0.21358353 4.414258 -2.8228977 -5.507733 1.1993173 0.42989445 -0.54891026 2.9857216 -1.1120839 1.1353941 -4.1491747 -2.5068083 -0.26426744 -2.125554 -0.23814693 3.2073054 -1.8825347 5.253658 2.6591706 -3.2026823 -3.0002694 -0.37603092 -0.12836602 4.052769 -0.7213885 1.7298402 -1.5390445 3.4002793 0.8407543 -2.668929 -1.1587898 4.09906 -1.6134372 -3.0209892 0.35560882 1.3064107 -0.054490417 -3.7082815 0.22773665 -0.6822382 -0.6163417 3.7632165 -0.76654094 0.8963968 -0.79857695 -3.2186356 -0.63860756 2.4620543 -0.16507468 0.022566836 -0.34243423 -1.9017729 -4.3061113 0.86806357 3.1590505 -0.49839145 0.8228228 1.7137883 -0.6926824 4.120379 2.059895 -0.8465129 3.590292 1.107079 0.1038885 3.1780884 -0.5785487 -1.6244608 -0.0781799 0.71680534 -2.3646295 0.27643937 -0.6537435 -4.7547154 -0.16474211 -3.4732459 1.3046713 1.8653545 0.2621308 -0.3196959 -0.959813 -0.15084183 4.517599 -0.50439745 -0.6183871 -1.0433573 -0.52744365 -1.3036854 -1.2188941 -0.5309994 -0.48691022 -0.48361227 -1.7194496 -1.3633108 0.061910927 0.09859738 -1.7971426 0.9471713 0.44787446 -3.1616697 2.0105038 2.3280938 2.8218427 2.4549725 -0.15059248 -2.2991157 -0.8300153 3.34825 -2.8146122 1.6450231 -2.1729171 -1.1023675 -2.0710778 -3.006202 -0.4760142 -3.5618112 -1.0469939 1.305955 1.5490488 1.7281212 2.0569692 1.5016654 -0.6016722 1.7838902 4.407271 3.6022608 -2.07508 1.9495426 2.7722201 0.6650198 0.16941616 -4.7428536 -2.3769984 -1.5200968 3.3727882 2.3758895 -1.5529728 2.2716286 -0.5339137 2.0070236 0.0890861 2.182701 -1.0413301 2.6736023 -1.4255358 0.088844314 -2.0503101 0.61291903 0.58365077 0.9726261 2.5130541	N-formylanthranilic acid is an amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group. It derives from an anthranilic acid. It is a conjugate acid of a N-formylanthranilate.
23681059	-2.5806057 1.9668772 -0.16668451 -2.6934721 -1.3668092 -6.6106143 -4.0545387 1.3791351 -3.2819085 1.780807 6.196184 -6.4774137 1.2361791 5.698771 3.0476701 -1.2900908 -0.62728006 0.17635441 -7.1144633 3.487342 -5.774128 -2.871002 0.8591726 -5.419739 -0.20467974 0.081231415 -1.6083456 6.1120863 -2.2785637 -4.0786858 -0.44487813 -3.5343947 2.3395486 3.1517897 0.36530706 3.3224335 0.52663285 1.618487 -0.28464162 3.0536418 -2.4063914 1.739574 0.34998852 -3.5748262 0.2539715 -2.1684434 6.598067 -3.2827003 -0.9510958 2.6712 6.5569506 -0.20005852 2.280831 2.2586408 -0.19686964 0.1281628 -2.109818 -2.9497888 -3.5279307 0.0848801 -2.4054348 -0.64542973 -1.3901985 1.4285736 -1.2977791 0.26772198 1.1824586 -0.15251598 0.005401358 1.158792 1.1834782 3.1164136 -2.2703223 0.39859784 -3.650719 -1.2970009 -4.854679 4.585436 3.8528368 5.7956157 0.8354847 -3.4592452 -0.4836343 -0.9663561 0.111844316 -2.2014594 -0.9813136 -0.017651886 5.708599 -0.46128678 -2.2185028 -5.2290473 -1.5713362 1.3254172 0.5268225 2.5212417 1.3157734 0.19169064 -4.7374725 -0.09045835 -1.5140364 -3.8643508 -3.745355 -2.2838478 0.9644727 0.20957538 -0.77427274 -5.3116713 0.8982321 1.792646 -2.8229015 -4.051935 -3.9535265 -0.98630226 5.4393706 -1.5464547 3.169132 -0.14286971 1.0571887 3.2212586 2.4318352 -1.7614126 -3.28515 -1.4500855 5.1375427 -5.3187027 4.4422565 6.588674 -1.0017959 -0.23167694 3.8509803 0.72131944 -6.3068447 -0.20059946 4.481403 3.1749234 -1.8765731 -3.3631818 2.0289502 2.3650908 -3.150971 -0.55205774 -0.94716465 3.0955603 8.244082 -4.984898 -0.5565171 0.46645957 -2.837543 1.4797813 5.3220854 -3.4742408 -9.944832 1.1276939 -0.38583148 0.5789994 3.4502008 -0.79386127 0.22512823 -5.091642 -1.5585419 -0.3518986 -1.7143146 -3.1300557 4.6070848 -4.1432047 6.767531 3.7282352 -2.9386053 -2.0656214 0.30060005 0.106007785 3.0149865 -0.16698214 3.0353029 -3.464325 3.7383397 0.9885039 -4.3267465 -2.0277135 6.3669977 0.04463332 -4.7358513 -0.8342424 2.7443552 -0.44374937 -6.3417454 2.886364 -0.9336523 1.3554108 5.5470834 -0.2732713 0.6663333 -1.6715308 -4.873462 -1.7993312 3.2959852 -0.037139595 -1.1118689 -1.6227822 0.026476193 -5.414576 2.5888236 3.3306835 -0.19761738 0.7222683 0.47354087 -0.7641489 5.005238 2.9898942 -1.8291758 3.1819906 -0.19781192 1.6779801 4.173106 1.6905562 -2.7162027 3.2948349 -0.26542073 -1.2547714 3.0762184 -6.1779294 -6.0815926 -2.254565 -6.6230693 -0.0686837 4.83778 -1.0929675 -0.30771738 -1.6884314 2.7332344 8.943084 -0.12351705 -2.9093359 -0.78679335 -0.4667953 -1.1430488 0.3890203 1.5222325 -0.69129145 1.2761608 -2.8846807 -2.204896 -0.5980525 0.16677779 -1.521077 2.3645613 1.2846144 -4.4108853 1.3982824 1.52027 5.141235 3.8734865 0.3930397 -4.623801 0.23891224 2.3054686 -2.9135842 1.6907191 -3.5456 -0.6810165 -2.5027635 -2.6100368 3.4696264 -4.731717 0.75475633 -1.81108 1.0285425 1.886734 2.5189605 1.9920716 -2.6579962 1.7171477 7.855095 9.158432 -3.1467435 4.544898 4.0100408 0.039941877 -0.92925084 -6.316825 -6.01667 -5.5392528 5.4596615 4.9946246 -2.220411 3.0829468 -0.97017497 4.0404935 -0.4184615 4.319677 1.4941969 6.066256 -4.391122 0.48940516 -4.0124927 -1.563055 -0.02367761 3.0001793 2.9020529	Naproxen sodium is an organic sodium salt consisting of equimolar amounts of naproxen(1-) anions and sodium anions. It has a role as a non-narcotic analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic and a non-steroidal anti-inflammatory drug. It contains a naproxen(1-).
68655059	-0.5726833 9.044455 -1.2479882 -0.13715497 1.7383049 -11.686907 0.20213512 6.447427 6.8604865 1.8147874 3.630471 -7.756846 -1.6049569 10.551718 1.7050352 -3.5665967 4.77209 -0.9205893 -18.988176 10.328468 -6.836955 -9.978122 -9.0424795 -6.161291 -7.0407605 1.0355195 0.86765116 7.731288 -2.5359693 -7.135887 0.09949672 -0.7197182 4.699346 7.1593857 9.580966 3.9288826 1.1068741 8.574335 -1.4523401 -0.13877793 -4.835741 3.911203 -1.4755977 -3.7732885 -7.52181 -0.7335575 2.830419 0.9431714 0.33815175 5.927691 8.045631 -1.8104883 4.8710117 6.0514154 7.127093 -3.694889 -1.3664445 -1.6813151 -6.4202604 -4.1637826 1.4648448 -3.3835855 4.530872 7.011582 -4.166124 0.8225314 1.7341638 4.502018 2.8772817 -0.53733766 1.6121812 3.5302494 -7.65529 3.409475 -0.390877 -1.5258052 -9.160678 7.7038684 3.0661674 5.51736 -4.378916 -7.9061847 -0.3567759 3.633077 -0.8165744 -2.5897443 5.9781704 3.3661304 7.9502945 -5.0359206 -3.1474514 0.43286467 3.327863 2.4198499 -2.354588 0.14324342 5.986286 -1.6037526 0.72883815 -1.2536492 2.9666462 1.2049129 -11.925446 -2.3526456 4.23119 -0.5458125 3.0246837 -2.603157 1.3964418 7.197099 -5.7297373 -1.5918858 -2.6325853 -1.3079269 8.220759 -4.2091875 0.8644457 0.33104244 5.496734 7.182834 7.5468783 0.3806596 -12.679208 -2.1785607 5.957015 -10.928788 13.03442 5.862171 -2.981551 9.090644 6.441186 1.9363514 -10.046302 10.4534645 16.935057 1.367569 6.671313 0.6270043 13.203573 11.462809 -0.681476 -2.3409417 1.2905313 5.940111 15.162503 -7.24907 -4.2602944 12.744185 -10.115078 1.5086777 9.132725 1.4207956 -14.9242325 0.57184213 -2.6158407 3.9961982 13.802157 7.5805507 10.794249 -5.5788565 -10.71862 -0.22226761 -12.488699 -3.014133 5.1536818 -7.860454 18.537563 5.6536717 -8.663201 -2.1517677 4.261985 4.2307234 9.064234 -3.6019504 0.26091206 -2.2733686 11.271758 6.592881 0.2375294 1.3299128 -0.78879833 -0.65503 -4.617124 -0.6835462 7.1229925 -2.414474 -0.2212094 -2.0373414 1.8684547 -1.9782324 7.459551 3.7912416 2.0299187 -0.7424207 -2.796135 5.5588794 2.4261582 -1.7801913 -2.2259927 -0.6891432 -3.7194343 -5.8356547 5.1391683 8.119316 3.6657202 2.5480297 1.660172 -1.7054281 4.1952477 6.7271996 3.1904614 2.0379124 -2.358187 -0.03143622 0.7961859 3.5938766 -3.0271227 3.304757 4.0928698 -3.9252973 -3.2286851 -5.4325213 -4.307806 4.5107455 -6.1457567 -6.5252256 -3.5231051 -0.8090592 0.5779813 -2.372093 -0.62558943 3.940569 -1.7713641 0.79478484 -3.5171502 -0.36408302 7.2575564 -0.21006298 -3.7378225 -2.0912085 1.3115301 -4.418972 -4.7498655 -1.2573026 5.7605724 -2.247874 2.26778 -3.3582475 -1.6697786 -0.82978725 6.292508 3.909245 0.07700306 2.265087 -1.097511 3.9494631 1.8385563 -11.506544 -3.3462124 -0.7620741 -2.5702171 -5.6783466 -2.9372458 1.6702197 -0.6694062 -2.5497744 3.6696339 0.7470895 2.0547287 -2.4127038 1.7593088 2.4963381 4.2451625 -0.47214103 10.688035 5.305889 0.35385692 -5.8933606 0.8859239 1.5467536 -1.4898422 -5.0840917 -4.1202526 1.2574974 6.4371834 -7.705877 -0.83477974 -2.1500177 7.01344 -1.4678972 3.2991238 -5.6230288 12.3561125 -4.021512 1.0812519 -7.644944 -3.281364 -0.35950303 4.2026243 6.093	5-carboxymethylaminomethyl-2'-O-methyluridine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate that is the 5-carboxymethylaminomethyl-2'-O-methyl derivative of uridine 5'-monophosphate. It is a glycine derivative and a pyrimidine ribonucleoside 5'-monophosphate. It derives from a uridine 5'-monophosphate.
220401	-4.1999874 2.7991362 -2.3695917 -0.5677058 -0.93233603 -6.116318 -7.412383 -2.6755304 -0.6394723 0.3779458 10.456784 -9.312643 0.26859343 16.218935 6.9077177 0.91024494 5.349253 0.5465493 -12.663185 9.806092 -2.8000643 -3.8679311 0.42560312 -6.065263 -2.2169037 -0.1943679 -2.8603907 12.073425 -0.9933846 -2.8365455 5.0060425 -1.8714908 5.100375 7.4055824 2.9661992 4.9864974 -0.64280754 2.9454348 1.6287479 -3.2908382 -1.107903 5.102702 -1.7617815 -7.4671283 5.390347 -9.426486 8.314973 -8.268177 3.575664 5.763374 6.9548616 -4.5136 4.6926007 4.836303 0.80894756 2.9811347 -3.426005 -1.8713211 -5.8081517 -2.9353766 -4.116957 -1.3626467 -4.220694 6.780575 -0.055634998 -4.312769 1.8885423 1.6779962 -0.047815114 4.656908 1.4596087 0.9529474 -1.4644873 1.034384 -0.9614372 -3.2627223 -10.113753 12.715497 9.674616 10.260846 -2.9475553 -5.502455 -1.2410688 2.6250935 3.0286472 -3.8733249 -3.1226208 -7.134831 14.894658 -3.6743126 -3.4844122 -4.535209 0.3217317 1.1228424 3.2612042 3.821416 2.2667198 0.576402 -0.46113414 -1.2817793 0.7313322 -10.166038 -8.053196 -3.5309079 4.436481 3.5575778 -1.2008326 -10.445389 1.3563005 4.681145 -4.6173987 -3.7140129 -5.408544 -1.1930109 8.480651 -4.1765814 2.4694462 0.7940075 2.8345814 3.824989 5.315142 0.6814513 -2.7216623 -0.19599052 10.386397 -10.832859 9.759167 4.7307787 -6.7969246 4.811213 4.3909388 2.3523152 -11.785194 4.295395 11.089841 5.2866755 0.2875132 -0.52089757 4.3077984 9.065766 -5.692361 -2.6306646 -4.2443266 3.5298355 7.9671187 -7.932726 -3.270902 1.3139188 -6.095571 2.9738991 6.2234664 -2.6235218 -14.376659 4.6303415 -2.215998 2.6428854 7.7276716 -0.7842285 2.690216 -8.994191 -7.841309 0.10992245 -5.7282033 -2.07883 9.492063 -5.444108 9.795698 8.870262 -5.042994 -4.125304 2.168958 1.9270812 5.577673 -1.68035 2.4518516 -3.2162066 3.3593662 5.508427 -5.3938227 1.0132134 4.696955 0.7659041 -5.5032034 -3.3899293 5.228296 -4.2530093 -6.807955 3.893147 0.5645014 2.516018 1.7165873 -2.4237301 2.9040565 -1.298042 -4.467973 -1.1551449 2.7496963 -4.743198 1.0122585 -0.08505347 4.664857 -5.470584 4.119607 4.0250206 1.0462717 1.513941 -2.413492 -0.25699407 3.3416195 3.6228204 -3.1528206 5.298231 0.67611927 -1.0694411 4.8836646 2.9903643 -0.6887298 4.9962955 -0.89197433 -1.0259929 6.461197 -9.517872 -5.6279073 -0.15374216 -6.4608684 -3.808197 8.338673 -2.6976066 0.2929981 -3.615648 2.7163706 9.69309 0.8015964 -4.2974663 -0.5473546 2.027438 -2.4894633 0.65001416 -0.2615595 -1.769307 -1.2014896 -5.8525467 -3.2847805 -1.4626087 0.13507897 -2.1325655 5.415053 0.018842742 -3.202898 -0.3172032 -1.2325096 5.7047725 8.218706 -0.08496279 -4.3100476 -1.0001853 2.6562607 -6.774167 2.1467013 -5.1151905 -3.2997909 -4.7145534 -6.3075275 3.626829 -7.285071 -1.2794406 -3.1073196 1.5775652 1.2445313 5.4820595 3.0273476 -5.505985 1.4553146 9.641762 10.87895 -5.4721723 5.355776 4.3628273 2.9200594 -2.3068397 -13.213522 -8.41292 -9.499484 9.151657 7.8756566 -5.7353835 4.6693907 0.18744747 6.8488455 -0.6082829 1.3845034 0.10682465 10.722043 -4.527464 2.375826 -5.976464 -1.1046351 -1.9295506 1.1009476 9.485022	(-)-demecolcine is a secondary amino compound that is (S)-colchicine in which the N-acetyl group is replaced by an N-methyl group. Isolable from the autumn crocus, Colchicum autumnale, it is less toxic than colchicine and is used as an antineoplastic. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is an alkaloid and a secondary amino compound.
71296231	5.401243 15.246968 6.1262593 -12.410979 3.0420117 -19.598984 -4.189446 9.973926 -2.5318935 8.232331 11.439791 -15.307826 -1.3793145 -0.7308291 -0.9086065 -7.4927125 2.3700836 7.7222342 -27.864515 4.4543104 -12.442323 -12.626672 -3.1314576 -23.048927 -10.919808 13.863885 1.8193587 18.426834 -9.717769 -12.719978 1.6565973 -9.17477 -1.7097938 14.33371 22.645132 9.684689 -8.740261 27.516798 -2.27076 12.22624 -10.591782 -13.628625 -3.705643 -7.177571 -20.33152 1.2255939 -3.496729 8.942812 -3.4912915 18.846289 18.911596 5.8938 15.380635 9.294196 16.941256 -13.151524 0.20754454 1.3252561 -3.2819254 -7.0136857 0.27023807 -22.544014 2.5980868 24.74519 6.7190323 2.1021116 1.9466324 -0.7180094 8.116097 -7.9713106 0.62510717 0.5744164 -14.404888 12.424825 -3.512932 -0.71192104 -11.827037 16.389198 3.5273175 4.6641793 -14.532041 -7.56758 -1.9182725 12.8967285 4.683634 -0.5828773 11.883156 8.199424 24.840233 -13.325443 4.4719276 9.06632 10.747107 -1.3314592 -1.2612126 -2.973641 10.857355 0.099226706 11.638578 10.029632 14.672428 8.490371 -15.47109 -1.9731828 -12.392521 8.718908 3.4677653 1.5245744 7.6208024 18.222372 -12.352236 10.006928 -13.263564 -3.2994308 8.853559 -2.719833 -6.3446026 8.593766 16.473867 18.217722 25.973318 5.534471 -17.266466 -2.9813657 10.202411 -35.87128 21.260496 24.959288 -3.5525124 18.174772 19.98599 -9.509291 -12.622201 14.081263 24.384132 -2.412862 11.468829 3.1764882 30.192524 7.700532 -13.948248 1.6234617 1.2346734 8.856884 29.729815 -29.66407 -10.953421 26.873337 -20.97015 3.2955003 11.022876 2.7543855 -18.590345 5.076 -8.323981 9.397555 19.735535 23.599003 35.331726 -5.5130625 -26.729233 6.306656 -14.548209 -12.947053 15.793849 -1.0246681 23.86897 19.424156 -15.893806 12.610978 13.473936 21.718174 0.71222466 1.5176978 -5.207094 -0.7392771 29.366034 13.593367 -19.839321 -20.529684 -2.7423718 3.63649 -13.185097 2.0987632 12.287898 5.4333744 -0.61678016 -2.1257992 9.856684 13.636068 6.7673054 27.368711 -1.523048 0.63268673 -1.097649 5.189527 5.1630106 12.793392 7.1552854 3.5994723 -12.836169 -2.3361797 9.423366 12.393114 6.8241634 -10.4827 0.9912535 1.3761203 2.9477167 7.81556 -7.189836 -2.02668 5.392047 -16.317356 -2.573868 1.1062441 -11.927632 -2.792608 21.30353 -8.513063 -7.7513614 9.098759 -10.549101 13.177474 -32.92149 -1.5439731 -13.271057 1.294182 -8.619036 12.199083 3.6670024 6.3384237 -8.599236 -8.437695 1.1765008 1.7988962 27.703297 -1.523316 -13.208281 -2.0626733 -3.6049454 -5.125878 4.758982 -5.9775853 10.585011 6.4134164 3.3919842 -6.2299695 -6.4614797 12.687616 12.197773 -1.0031116 -5.066709 5.014222 7.505134 0.119442284 10.529847 -20.512602 -14.131675 -4.4179935 0.9493739 -11.75844 0.8983823 -8.189518 13.123683 -1.7588267 4.019156 -9.0013075 16.932434 -7.4061975 -9.222625 -4.6870027 4.396299 3.0686095 9.689561 28.745754 -7.770269 -13.836699 16.408308 -3.9663053 -5.8485427 -4.144337 -7.313349 -4.8092184 19.896618 4.2196226 1.6848159 -8.811033 14.581963 10.652847 16.211313 1.7457426 19.168062 -2.3567154 9.372797 -18.088106 7.0414367 -1.8407388 10.919926 11.144251	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-) is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-), a phosphatidylinositol 34:1(1-) and a 1-acyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol.
25203468	0.059803516 4.595677 -1.6814524 -5.1411905 -4.4249067 -8.7709255 -2.778461 2.8199003 0.009442329 4.4112787 2.4625018 -4.084278 0.6627085 -1.719705 -3.303836 -5.1716886 2.010397 0.98297673 -5.5105777 4.1018014 -2.962505 -8.773246 -6.8209853 -7.5083513 -2.7853007 1.3802619 4.257348 5.39474 -3.7903001 -8.804693 -1.7846756 -6.516782 1.4423747 7.1192503 4.4715304 4.238307 -1.5861092 3.7685528 0.25815052 8.192989 -4.2319765 3.4441168 4.3964086 1.231638 -6.4324484 0.3334005 3.1879942 -0.8730961 -4.9060206 0.416495 10.566302 0.2712833 5.3851647 5.9167767 4.9044123 -0.7864875 1.7678897 -2.0543826 -0.8485833 -1.5745155 1.8866234 -5.5252676 -0.68992466 5.65413 -5.1810765 4.867157 4.465762 1.4064121 0.6439951 1.7331611 2.516805 5.6263514 -9.202408 -3.6894896 -5.6650424 -5.075326 -10.157046 1.0802357 3.7177825 5.556794 -5.8201485 -8.279906 -1.168057 4.494797 2.8598602 -0.13938196 2.1354482 6.559335 9.006718 -3.4866781 -5.334158 2.4136608 0.0877112 8.303437 -6.3801136 2.9737568 6.363832 -2.1956317 -3.1081195 -0.09803852 6.0105734 -5.3427076 -7.799413 -3.470932 -1.173362 -2.883182 -2.3580074 -5.065172 -2.127322 8.553725 -1.4244207 -0.88400626 -9.14002 -1.5752664 5.380724 -1.204665 4.1087995 2.473071 3.287839 5.958865 3.7547781 -4.7745857 -4.347359 -2.2636719 4.4555473 -8.534342 12.801643 7.6244235 1.8485142 6.247485 7.634006 2.005746 -10.349643 8.485056 10.614646 0.78271526 2.9576974 0.78934294 13.3648205 4.8484364 -1.1813757 -0.46750516 -1.5345949 5.184734 11.415811 -10.364456 -2.7300828 10.354847 -3.7821245 0.08820326 3.0230339 -0.3742522 -8.176739 -0.8971889 0.96757245 -1.7128448 9.801644 5.012728 8.372868 -5.870576 -12.971532 2.3348608 -9.19834 -4.222566 0.7558656 -9.502729 14.774254 6.5539236 -8.505276 1.298832 1.3131093 2.53742 8.756813 3.1618934 -0.5871881 -3.5225096 9.207749 11.155501 -3.2725832 -3.112401 3.9968417 -0.018237934 -6.445592 -1.1411262 1.1531696 -3.317225 -4.7774773 5.2963843 0.27457777 2.0864835 11.439198 6.199131 4.4240537 -1.2791396 -4.3433623 0.16356173 3.8946269 3.7721999 0.98952216 -1.204884 -7.287614 -7.061594 1.4967282 8.767794 -1.0777733 -1.3519876 5.9282923 -0.6604471 4.783582 4.2718587 3.5142088 -1.1731424 3.9177754 1.3205233 4.423621 3.4048119 -7.7156315 -3.2454436 4.0245295 1.2025414 3.6038544 2.1142414 -7.0987773 2.718201 -12.465457 -1.1776967 2.5034125 1.0337306 -7.306439 1.1270735 2.4349089 4.0484915 -4.493328 -4.65994 1.4708048 2.4280868 4.503085 -2.7531257 -1.7897116 -0.4687581 2.5977638 -2.7543843 -2.9161737 -2.519786 2.614483 -5.02518 4.0863123 2.727429 -2.9118838 -0.1550794 8.750648 5.0712223 -3.4622984 -0.1414569 -3.005292 2.2606773 6.690201 -4.3963227 1.1380266 -5.915854 0.76471543 -7.955139 -3.8507094 -3.1955066 -2.0534396 -0.1856004 -0.50465995 4.1522455 5.9721193 -1.6547769 -2.225532 1.6178907 6.8349047 9.756923 5.042862 0.14371575 -0.59799904 -3.2946932 -4.502225 -2.0888371 -6.063262 0.70008147 -1.2511028 -0.64283097 4.5227737 -1.3777034 2.260301 1.4021336 2.7686412 0.603481 11.166553 -0.88771576 6.6158147 -0.9078057 2.8548698 -10.776201 1.851923 1.5655761 5.2405424 5.4752574	(7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-) is dicarboxylate anion of (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate acid. It is a cephalosporin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a (7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanic acid.
121225524	-4.8939466 15.255618 9.1541605 -0.8339462 1.5399454 -41.149277 4.4597545 -1.0281854 25.147919 8.730447 -1.5883347 -10.964843 -20.247417 14.890921 10.840961 -6.207714 10.979462 -17.487577 -49.282524 23.424326 -11.535673 -29.458652 -22.769714 -10.26161 -18.770094 4.8233886 4.738956 12.180846 3.296311 -11.200306 4.7510567 -3.4061532 6.4527836 17.798649 35.275063 -0.7760115 -10.835002 20.606564 4.8250837 -0.17086467 -23.428873 7.2787414 -4.372566 2.612071 -5.8530884 0.91081464 -2.1041572 15.038114 -2.1849904 43.01777 14.166474 -6.4232407 20.470211 2.4756293 30.59383 0.46682864 -8.365244 19.453104 -7.9695 -4.700803 8.428446 -15.347038 1.4004205 11.249523 -11.909469 -1.168982 8.198439 8.708251 -2.4793591 -16.138575 1.4370116 9.762466 -18.768246 9.284727 0.78085816 -13.747834 -33.70174 23.586964 -2.5330896 4.302327 -17.13922 -14.688052 -10.775998 5.371118 10.7581215 -3.5750883 19.338667 5.764066 15.682823 -7.2912602 -1.6574844 -1.2335548 -1.2941453 5.6829033 -2.8286073 -11.220452 17.068977 6.9246135 -0.035457402 -7.368997 19.363138 -1.2599707 -28.179688 -0.79587895 19.117832 9.124833 -1.4027506 4.3680816 3.9874272 8.789269 -14.481654 13.384162 9.705117 -4.972353 30.056171 -19.76503 -9.61381 9.941361 21.246857 16.7076 19.866623 7.089918 -24.678566 -7.2922287 12.630944 -39.849144 31.872808 15.996934 -25.456474 15.992722 -0.5153469 8.167398 -23.822058 32.877377 43.710175 9.84135 11.479043 -7.0721684 30.5186 27.668024 -17.971487 0.29916376 8.87735 8.580638 45.398197 -14.387238 -16.453615 32.67098 -26.051186 5.2355423 19.15808 8.635216 -19.420439 7.397199 -0.41978762 12.868176 37.797222 20.706747 39.92112 -8.559706 -36.80076 2.1519918 -17.433483 -1.0688683 12.168239 -5.2064457 58.06963 14.672165 -21.327152 -0.3970015 15.938172 22.607275 16.981306 -5.8592634 -6.691691 2.0134213 25.640717 24.7975 -5.804128 -3.1781228 -22.574465 5.014775 -20.000538 0.071501285 2.2641098 -8.126856 7.6862984 -17.58192 7.100693 -2.45379 13.167177 10.933397 4.395285 14.456444 1.2374755 16.044025 3.3374445 1.974693 4.0744314 4.8006177 2.9885607 -2.6918128 11.39903 27.230759 11.576744 -2.2131011 -5.7978163 1.3434218 -0.8530899 17.241877 4.380897 -4.989322 -16.41214 -8.447482 -11.156394 16.695822 -4.417099 0.9218205 10.261649 -13.6538925 -5.301488 -3.3125217 -0.40025914 19.88005 -8.041406 -20.553473 -19.821995 5.818368 10.238951 9.315729 0.71629554 5.255373 6.4725704 4.182095 -5.460501 2.380515 23.150568 -1.615651 -28.383575 -12.40461 -7.511479 -3.7247207 -1.3234997 -4.2639923 17.601257 5.6897635 2.877659 -14.571787 -5.2047253 -4.0115447 6.777182 6.7006598 -13.996778 11.280876 14.660204 17.42792 -0.3683998 -30.602564 -14.076186 7.905839 -15.341769 -13.584668 6.09891 -1.9451026 4.1652684 -9.139547 14.946226 10.827468 19.964968 -3.8099036 2.3321486 1.8283206 1.7355005 1.5256077 31.961498 29.880363 -2.5643232 -14.264984 14.807307 13.130481 2.1434212 -6.7352834 3.8554018 -0.06720783 20.62775 -18.490337 -12.435432 -8.752651 25.168005 7.489419 8.973211 -11.376139 35.537537 -2.5326107 9.591835 -29.688238 -4.5587983 -7.9239964 17.160048 7.7853665	[6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->]n is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Desialylated capsular polysaccharide of Streptococcus suis serotype 14.
5702696	6.858325 10.730413 -0.8028388 -5.087926 1.851248 -7.8286757 -13.699515 5.262373 -11.492487 6.916521 15.187101 -9.539697 4.018279 13.327275 7.6295557 -8.686913 7.5027328 4.907193 -14.66795 6.045551 -3.9119456 -3.8722792 -2.9974625 -6.8523045 -2.6885934 -0.0035946388 1.8366563 11.740015 -3.5043137 -10.496258 -1.3465564 -3.1070065 -0.20121017 3.2193882 8.484746 6.3975077 5.1050215 2.2468226 1.8007649 -1.6373688 -1.1699382 -0.9342999 4.2683806 -3.4523604 -1.5295442 3.4991188 6.8317685 -4.57196 -0.3845728 -3.3347406 8.545745 2.381902 3.692882 4.0909224 -6.650311 -2.312746 -7.9176226 -5.1472187 -1.825825 -2.738485 1.8426769 -2.179777 -3.7658322 4.3004546 1.876307 3.4993005 -1.0228314 -1.4739648 -0.7164627 -3.3398688 5.741092 -5.2206593 -3.2514982 -0.9747813 -2.0678754 -2.1418393 -7.10239 12.720401 7.8492646 10.048566 4.084344 -0.38276815 2.2363403 8.377401 -2.877119 -0.66020864 -2.9375384 -6.1634173 12.760119 -4.07774 2.2754025 -4.3409963 3.8672621 -2.2751412 -0.77878046 3.6006563 -2.6567636 0.76646674 -6.967777 2.7742138 -1.5126544 -6.0316935 -6.359677 0.8244879 -1.0987623 7.856632 1.9311175 -2.3732264 4.387672 2.4047635 -3.61726 -1.3606346 -9.686609 -8.245806 5.562819 -2.1400404 -2.7566357 5.477507 3.5708659 13.11934 9.221312 -3.6039305 1.2681865 2.3361516 11.746252 -16.679932 9.304358 7.992305 0.013236406 6.4949512 7.179308 -2.8220363 -9.688004 4.7868114 10.744478 1.9050931 -0.69588274 -6.0550876 4.121458 9.315064 -2.0526638 2.748561 5.2638955 4.045864 13.1384945 -9.59704 -5.301951 6.302409 -6.631842 -3.2576523 6.344663 -7.379372 -13.850373 3.7785964 -0.6469441 -5.387689 -2.4322388 2.7008731 7.223427 -6.817227 -3.08312 4.636137 -3.114045 -5.0175285 11.794436 0.23363994 11.302687 10.42333 -2.5538192 -1.401262 0.62134486 6.9361463 4.7354817 2.6948836 0.63449526 2.4209619 8.985262 -0.5963521 -7.035072 2.1511946 8.339796 1.1133251 -10.756197 -7.1496367 3.1665564 1.8064433 -11.865739 3.4022136 -3.906555 -0.007964097 9.679933 2.8423877 0.11790846 -2.247812 0.28655127 0.04568562 7.0466585 -1.9107378 3.191915 2.8707035 7.4045553 -8.061235 -1.1016324 0.8127339 1.3061955 -0.76360774 1.8073664 -10.03726 8.231483 -1.5358931 -2.5805683 9.163305 7.763185 -0.8036957 7.231739 -1.5857357 2.2159877 -1.4704472 -2.265756 -4.4018793 3.4389665 -3.5722828 -9.106577 -5.585484 -9.176336 2.2678885 2.1778376 -6.4060574 5.533935 -0.83753145 6.777737 9.815063 8.539432 -2.191061 -1.2644852 -4.7827964 -4.0147786 -1.522732 -4.01454 -9.339991 -3.2279756 -10.038912 -6.8289285 -1.2684832 -2.096756 4.7040334 4.404389 1.379446 -7.11157 6.02403 4.016119 11.045984 8.321605 -2.3548527 -2.2242315 -4.448662 7.095992 -0.030348212 -7.080768 -14.578622 3.49718 -6.273176 -8.600049 1.3472018 -6.0764556 1.9092846 3.4050891 1.2835318 4.6550097 6.294462 1.4795463 -6.7745705 2.2991998 10.347539 6.194367 1.7580591 3.2783027 11.307604 2.5984683 -3.4113522 -11.703799 -0.34261915 -7.008198 9.970286 5.8127775 2.065137 4.8784175 -1.5806202 7.576549 6.2237673 3.2443528 5.7330627 5.9101872 -2.2875216 5.9396825 -2.399882 0.23650797 4.3742013 3.7632844 4.1448812	C7-oxacyanine cation is the cationic form of a C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a member of 1,3-benzoxazoles, a cyanine dye and a benzoxazolium ion.
8723	0.1686641 0.7996539 0.75718445 -2.3723824 -0.8850174 -1.4543964 -1.0510979 0.08489528 -1.3621244 0.816266 1.6188605 -2.8150802 0.0011030138 0.9784851 -0.5024195 -0.67444944 -0.35398775 -1.0217164 -2.8173802 0.8286464 -2.0284743 -1.03479 -0.562251 -1.797509 -1.0950124 -0.19840045 0.09607583 2.4399984 -0.88392764 -1.4986224 0.8867651 -1.8584799 -1.9512277 1.2601376 2.6939447 1.2057549 -1.2692986 1.5064083 -0.30555388 0.569102 -0.06633261 -1.117355 -0.5439717 -1.1941178 -1.6027404 -0.40740967 0.03402695 1.377363 0.5415555 3.0044575 1.0506544 0.14313722 0.67399895 1.009151 0.118641794 -0.5842732 0.90911007 0.44220585 -0.7264055 -1.3020865 -0.5937654 -2.6052268 1.6996543 3.3750887 -0.05906129 0.46202493 1.4772463 0.33036488 -0.14698417 0.022296682 -1.0240248 0.7446394 -1.7075981 -0.48917553 -0.60801417 -0.37773252 -0.89439213 2.1827514 0.35649574 0.7408533 -1.1467966 0.8973453 -0.4815935 1.7715658 1.0829628 -0.7325245 1.4010663 0.08140706 3.856801 -0.49564624 0.15291207 0.15035869 -0.3474394 -0.42384383 0.4014275 1.9361101 -0.18993816 1.8310237 -0.29780495 0.47766525 0.6475986 0.03343655 -1.0933456 -0.36395848 -0.75842994 0.22763729 -0.56431586 1.465251 -0.47410175 1.0225222 -1.0094234 -1.3238248 -1.7946861 -1.0082256 0.6114041 -0.17926234 -0.51868004 1.7471921 0.97665906 1.8216707 1.6308583 0.9623014 -1.5692482 0.5632967 0.5098274 -2.0905387 2.002796 2.345331 0.03055811 0.43232578 2.4251766 -0.35508367 -2.386883 1.7658504 1.5396801 0.11873712 0.12154454 0.6922144 3.686863 0.36391187 -2.1371114 0.20471816 -0.8331522 0.64106643 2.187923 -3.4186203 -0.8624787 1.7227873 -1.3394426 0.88176215 -0.4968934 -0.22313069 -3.1742418 1.4532729 0.43619788 -0.84924453 1.1793509 2.01491 2.6713746 -0.82181215 -1.580898 -0.10524429 -1.1047753 -1.9861177 0.5295118 0.047451325 2.596378 1.408282 -1.3450106 0.84774 0.66675323 2.8061228 -0.2198833 0.4427467 -1.7290395 -0.5849089 2.7479339 2.746748 -2.2575529 -3.152422 -0.09920228 0.15272975 -1.1776712 0.8379785 1.6753033 0.08584337 -0.10460425 0.9316938 0.73068076 1.6132367 0.6661388 2.6118705 -0.5701012 -0.38470954 0.7969718 -0.21351533 0.9065858 0.7432583 0.5840858 0.63400084 0.49777704 -0.035090685 1.3123862 2.162569 -0.14080192 -0.5460964 0.09413395 -0.4580232 0.3839516 0.850922 -0.08093116 -0.6691898 -0.21390375 -0.5518587 -0.548729 0.80211216 -0.30829388 -0.12999275 1.1119852 -0.5968437 -0.75798804 0.06942789 -0.93872166 1.7869257 -3.016742 0.18255278 -1.2309234 1.0392561 -0.78861153 0.9730344 0.75691897 0.34638804 -0.3658661 -1.0611049 1.6257986 -0.070477 1.5306385 0.038849812 -1.1971196 -0.6591346 -1.0404704 0.66079575 1.739723 -0.5558547 1.4490914 0.8656991 -0.5131506 -0.6667759 -1.1141926 0.30833766 0.9221802 0.43182868 0.011480898 -0.08653176 0.56862444 -1.5417963 0.30704716 -0.46633002 -0.6902137 0.4443664 0.1287472 -0.44230676 -0.3855857 -0.14649852 1.4928566 0.74159443 1.0746875 0.0192388 1.7693087 -0.27894416 0.56623155 -1.4414095 -0.5121279 -0.49698007 1.8526025 1.0801266 0.32598448 0.06823321 1.303848 -0.39877176 -1.3839651 0.7131619 -0.26018012 1.2236975 2.3690085 -0.034617662 -0.3928666 -0.25831357 1.5380065 0.8129641 2.130281 0.55134517 2.1028037 -2.014418 -0.3834265 -3.0708919 -0.8268233 0.11835104 0.1282643 1.2382532	2-methylbutan-1-ol is a primary alcohol that is isopentane substituted by a hydroxy group at position 1. It has a role as a Saccharomyces cerevisiae metabolite. It is an alkyl alcohol and a primary alcohol. It derives from a hydride of an isopentane.
251114	-6.458051 1.2530727 -0.5597075 -0.929111 -1.8959957 -7.6707425 -8.425372 -2.8999143 1.235333 -0.5046796 13.533602 -12.878073 -1.4638672 22.60366 9.762545 0.26055622 6.353266 -1.3157824 -17.00292 10.947776 -2.479336 -4.681732 2.1172814 -5.1929855 -3.3034892 -1.5498548 -4.4764705 12.338431 -2.8849363 -2.265435 4.560148 -1.6461365 6.432803 7.802726 2.2211785 6.462912 -1.6323986 2.5733464 3.3124042 -4.6239753 0.8714932 6.2069125 -6.096266 -10.829546 7.693417 -9.760866 9.725938 -10.338778 7.110768 7.539972 7.8499227 -5.675492 4.9156246 6.3863654 1.2585201 3.747621 -5.68143 -4.4643755 -7.419102 -4.81038 -5.151571 -3.8085532 -6.5247602 7.435831 2.1640708 -6.8809543 2.809798 0.94640315 2.3318782 6.4345045 3.487315 -2.1869493 -1.8647665 2.852267 -3.527802 -3.3073993 -12.049454 16.91689 9.029788 11.325695 -2.9055424 -6.7700944 -0.8398969 -0.0872258 3.7049398 -0.9506868 -5.3130307 -6.0762076 16.83795 -4.040727 -5.865177 -6.001015 3.615461 -0.9788313 5.7125216 2.8585396 4.620618 0.9745698 1.5875305 -0.7570629 0.13151017 -10.894345 -7.5358624 -4.0146933 2.1832736 6.299688 1.6505824 -12.422145 3.6815903 3.790272 -5.231636 -2.793007 -8.063497 -0.3896982 8.680184 -2.6965532 0.44129097 -1.2569761 3.8701253 3.670748 7.683208 0.58338016 -2.6365557 -0.877447 10.245062 -12.031349 9.716887 4.5280523 -10.037495 3.2291675 4.053751 1.9578252 -11.512643 4.789251 13.538103 6.7368093 -1.0191624 -0.405084 4.0491843 10.434034 -6.8128185 -2.9330382 -6.779993 3.9490535 12.971082 -9.761625 -1.6631974 0.09289312 -5.6402097 1.8807553 8.820327 -2.0040624 -17.380116 4.7279725 -4.7775407 6.067586 8.155609 0.7543701 4.8006573 -10.520296 -9.036141 1.6137 -2.7608745 -3.4386356 16.10871 -6.0423617 11.967987 11.538395 -5.53424 -2.7029374 5.8539724 4.830872 5.5804677 -2.4875162 3.4654891 -3.3140693 6.136998 4.582872 -5.166194 0.80966777 4.267634 0.7958419 -7.5622463 -5.242453 5.3896413 -5.008875 -9.337651 6.612733 1.6882497 2.2566288 1.391278 -3.1569533 2.7727726 -0.84983754 -4.828031 -2.1267047 1.9325838 -5.7035837 -0.54856074 -1.8374566 3.0907395 -4.6653647 2.844725 3.2403665 -0.53281635 -0.24779522 -4.147349 -0.24101073 3.7481937 3.384736 -5.93423 5.527315 0.27036458 -0.9862018 4.822224 2.9479659 -0.7169042 10.013044 -0.30664694 -1.9195585 5.351783 -11.272111 -6.422192 -1.2610345 -8.302002 -3.2466872 12.107892 -3.8526905 2.3513522 -6.3766985 5.511655 13.479717 0.76024866 -5.754484 -1.9591188 0.63795215 -2.2864044 -0.25162077 -1.7119894 -1.8804176 0.24964285 -5.8775797 -4.1367526 -2.5382853 2.222767 -1.0373313 7.3276234 -1.3947661 -2.8913631 -0.083071135 -3.732256 4.9513226 10.718335 -1.4711354 -4.561816 -1.5952075 1.3778052 -7.217722 2.873666 -7.3330817 -2.6930356 -6.684632 -6.467902 6.78305 -7.2485414 0.3381022 -4.6897707 1.1708624 -0.39025015 5.9399533 5.083851 -7.673228 1.6438031 11.5819435 13.747543 -2.4592 7.721993 5.6213083 6.0491233 -2.3002305 -14.072152 -8.287416 -13.214723 10.822548 9.521558 -5.1595845 7.0229454 0.5879684 7.440754 -0.09884018 1.4716973 1.2620435 12.081004 -5.7379093 3.941767 -4.62146 -2.9965909 -1.27217 1.7024783 9.816401	2-(3,5-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 5'. It derives from a flavone.
91845208	-1.9549146 7.891726 3.8115447 -1.0810577 0.1000659 -21.909763 1.6790862 -0.3361768 12.97994 5.708608 -0.20768008 -5.492454 -10.5597515 8.899728 5.3692555 -2.278982 6.8403606 -9.60215 -27.648249 13.285854 -6.9963684 -17.928734 -13.010116 -5.7292805 -10.753066 2.3420515 2.4987085 7.8705845 2.1824658 -7.038842 3.3463695 -1.5414077 3.1416492 10.205843 20.149231 -0.023563802 -5.703381 11.320015 1.9860983 -0.60673285 -12.78183 5.295419 -1.6120882 1.4366276 -3.1657314 -0.5812238 -0.7985205 7.181105 -0.73375744 23.308886 7.9955883 -4.981237 11.333489 0.6818191 17.310818 0.39935684 -4.6723704 10.8503895 -4.809251 -1.9607272 4.812068 -7.430412 1.4687431 7.954509 -7.3763175 -0.17372641 4.8964005 5.4376907 -0.5935972 -9.282513 0.20198065 5.744728 -12.493962 5.165098 0.25831908 -7.465533 -19.815435 12.982796 -0.23995516 3.24877 -12.012127 -8.18231 -5.194928 3.9587977 6.236406 -3.6821525 10.190415 1.4892651 9.679513 -4.606368 -1.5925758 0.25161862 -0.8603755 4.0825076 -2.3962214 -5.036168 9.160966 2.827739 0.7679519 -5.438277 11.036754 -2.157474 -15.30693 -0.89203036 11.741652 5.1913033 -2.2923918 0.33681458 0.7184031 6.6071215 -9.164701 6.3573017 4.825259 -2.4325411 16.515919 -11.731995 -3.7358623 6.3042 11.625296 8.878548 10.244213 3.726421 -12.839156 -4.220677 7.6351438 -22.843779 19.315176 8.8718195 -14.647617 9.301762 0.5410263 5.172977 -15.576025 19.5195 23.94028 4.680401 6.434207 -3.176248 17.395185 16.244007 -9.002523 -0.47407216 3.6030993 4.9167614 23.789722 -7.5831594 -9.313043 18.842653 -15.241939 2.7544184 9.503422 4.9739285 -11.273772 4.1341105 -0.15160832 5.5933633 21.156563 11.008828 21.583374 -6.0691624 -21.800184 0.78479636 -10.394891 -0.79930866 5.4576263 -3.1038547 31.669577 9.574301 -13.060635 -0.68192303 8.974706 12.649286 8.61625 -1.8430209 -3.9723198 0.5666571 14.209176 14.668624 -3.080563 -1.6076472 -11.593022 2.6634107 -11.011316 0.8639187 1.2525827 -4.7883396 3.3276868 -9.611118 3.9090655 -1.2417643 7.362236 5.9504495 2.5563216 6.980655 1.537611 8.171223 1.7890135 1.0344776 2.5574937 3.5398142 1.6611917 -1.3295505 6.504224 15.5493555 6.271226 -0.44977766 -2.3003957 0.763567 -0.4617416 9.212847 3.1692262 -3.0013561 -9.041474 -4.6400723 -5.942071 9.855966 -1.4406123 0.021038212 4.040213 -6.863153 -2.4204428 -1.9086143 -0.83631146 10.843872 -4.716737 -11.072715 -11.204106 3.3630743 4.998215 5.045613 0.3470686 2.478601 3.369657 2.1689432 -2.921878 1.8171939 12.005805 -0.8532182 -14.991149 -7.377495 -4.1155066 -2.0304916 -1.1959286 -1.9390649 9.061534 2.7591214 2.0979824 -7.4703364 -3.1397262 -3.7685308 4.657925 3.8671465 -6.920684 6.5364413 7.278252 9.638343 0.87817353 -16.827847 -6.7933497 4.5150266 -9.268203 -6.686184 1.5235369 -1.3185946 1.0975318 -4.592771 7.581581 5.4027886 11.601774 -1.3378054 0.8840845 -0.094705515 1.6519853 0.36742827 17.218767 14.216947 -1.2838454 -7.646618 7.220327 7.076051 -0.47725314 -4.3701525 2.8577135 0.9903009 10.051547 -11.341579 -7.110797 -5.0113797 14.0461035 3.8943005 4.656978 -7.5957866 20.20262 -1.8597972 3.8768504 -17.525568 -2.4194627 -4.1581707 8.480109 5.066214	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-2-acetamido-2,3-dideoxy-beta-D-xylo-hexopyranose is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamideo-2,3-dideoxy-beta-D-xylo-hexopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides.
22613964	0.57966006 0.61740386 -0.8021214 0.3698014 -0.25073978 -3.0271845 -0.53953826 0.9838804 0.619083 1.9867469 3.6257508 -2.4698415 -1.8603005 1.124392 1.2238972 -3.429991 -1.3881625 -1.0480254 -3.081675 1.6417078 -3.6432548 -0.2673247 -1.0124642 -0.17221427 -0.22351423 -0.7819567 0.097058535 0.01172635 -2.8917089 -0.33445787 -2.0491273 -1.3838412 -0.46427035 2.0909796 0.34121156 0.65716267 -1.1490123 1.957689 -0.90667987 0.8335693 -0.8979463 -1.3435142 0.1649822 1.625348 -0.8327322 1.1037735 3.3255062 -2.790794 -3.0996027 0.5841689 2.0021484 0.82887447 3.2358994 2.5946755 0.09188795 2.4898837 -1.7871575 0.59087604 -2.263135 -1.1350157 3.1267595 -0.33660963 -0.67071754 -1.1212455 -1.9852352 0.5483354 1.5241953 2.3337884 -0.083099425 0.17650612 1.3184698 -2.1248953 -1.0333326 -1.1828094 -0.90691245 -2.479059 -1.473794 1.1932262 3.9276319 2.9037085 0.9243975 -2.4695258 -2.93156 0.9442551 -0.73092544 -1.5847249 -1.4254082 2.9139054 1.9022987 1.7672765 -0.10935107 -0.33878076 -3.4495685 0.7230147 -1.8823711 1.7556176 4.647342 -1.2995013 -0.576041 1.6357805 -1.0057496 -0.117222935 -3.1468441 1.2831318 -0.19100359 -0.8582589 -0.6892849 -0.8185301 1.5707599 -0.65238297 -5.185382 1.117462 2.4643002 -0.8306898 2.5339563 1.314471 0.12412293 -1.5640788 -1.2553962 2.864984 3.4659894 -1.1503489 -3.2211592 -2.56675 0.47580183 0.006002873 2.3638375 -0.85494375 0.5573004 1.2255117 0.44583932 -0.6218697 0.26748598 0.6953317 0.16615586 -0.5287301 4.834848 -1.4951473 0.8943189 0.68968344 -1.9783772 -0.22430319 -0.048111893 -0.52330965 3.470574 1.2895794 -1.5033356 2.5223823 1.2070872 -0.7123461 1.81842 -2.1646743 0.36395052 -2.3831828 0.17322163 0.8543901 1.8119093 -0.873543 -0.5690034 1.9471989 0.15352118 0.23327565 -2.8181987 2.1513634 1.2410278 -2.6436417 1.7663473 -0.14570951 -2.4299328 -0.5643767 2.3905172 0.6954471 1.8737193 -0.08529308 0.07977866 0.6544181 2.9753723 3.716939 1.0974975 -1.0014806 -0.31533587 3.4706051 -1.0575002 -1.0902544 -0.23863944 0.8982398 -0.31227526 1.6053046 2.7302241 0.4185738 2.3191826 3.4642012 1.3064661 2.229912 -2.7518997 -1.2037609 3.0920153 0.23151839 -0.73193717 -0.17172658 -1.9346522 -4.344178 3.412458 4.0740247 0.675696 1.1688292 0.42216587 1.3033487 2.1349814 4.029795 -2.7666626 0.7135805 -1.2190845 0.831473 1.2588365 -0.8988947 0.14547235 -0.86947584 -1.5306661 -0.21831575 -1.2401097 -2.6507256 -1.4838495 1.6658185 -0.21435982 -3.8594139 1.164187 0.06113136 1.8659335 -0.08774158 1.1422873 3.5614057 0.28218013 2.8439672 0.6077675 0.225743 0.9919899 0.08240712 -0.5942277 -0.47114655 1.7577903 -2.3968983 -2.079729 0.5441101 -0.3471418 0.26232973 3.238726 -0.022768259 -1.4438556 -0.8820376 -0.033818707 1.7174107 1.5419376 1.2833943 -2.1509397 0.03633076 0.09574527 -2.095093 1.9126433 -0.15533584 1.6605872 -0.6649523 2.029776 1.2486523 0.037435055 -1.8490211 -0.2692315 1.6609182 1.0060538 2.3886445 1.872512 -0.2745435 1.6427768 4.3327584 4.149118 -0.85596526 2.875545 -0.7656855 0.626101 -0.9492518 -1.652475 -2.446492 -3.426643 2.0081675 5.2169943 -4.1146855 1.810116 -0.5447898 1.8947272 0.85769653 5.3256383 -2.6926801 3.6221344 -1.7449763 -0.48103526 -2.532458 -2.1991508 1.2118177 4.332319 0.0010803342	Manganese(II) sulfate dihydrate is a hydrate that is the dihydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.
129626667	6.8735633 11.345622 1.9295082 -7.567566 -5.063988 -9.296557 -8.530269 3.4102697 -11.962485 9.024646 15.4979515 -7.5703573 7.225711 4.490155 3.871546 -6.5733104 7.869298 5.0410953 -17.873413 6.328133 -3.0767262 -7.0135612 -1.9235694 -9.679258 -8.8091545 4.1287313 8.300387 13.985478 -6.397305 -9.56191 -1.3593366 -4.8249254 -4.676772 6.2001314 16.49914 9.309376 1.3803549 5.4189916 1.2647871 5.3048034 1.3168956 -4.7475057 -0.8223266 -0.66009563 -7.2134256 6.2149477 -0.6368085 1.2272135 -4.56367 1.2413214 8.961755 6.7595615 4.21846 6.1022763 0.39954674 -3.2545311 -3.7827077 2.7389574 2.4767892 -6.2573504 1.36867 -7.2738566 -1.1752367 9.818869 0.8389331 1.2639672 5.2838974 1.0121895 5.796187 -10.539463 9.139748 0.9422548 -7.3852043 -0.1288459 -2.733266 1.89825 -8.362708 8.315271 4.1526875 6.30072 -4.39507 0.5876721 1.8192015 12.152678 2.714536 -3.0400584 -5.8944244 -2.0007744 11.106416 -5.3193693 4.0350447 1.8253644 7.97609 -0.3840788 -2.2844312 2.8181403 -1.953273 0.05103989 -3.7338815 2.197152 5.589468 -1.2334454 -7.096306 -3.681768 -4.5013685 5.1143556 -4.1369953 2.2370887 4.017811 4.6555524 -4.483013 -2.385574 -13.336601 -7.393768 -0.968842 0.45256957 -9.731083 10.079006 5.702589 11.100659 12.348649 -1.6776456 5.8804073 2.3097522 9.65481 -17.538065 11.016614 12.824124 -6.1050744 8.432364 9.113481 -4.191665 -6.5063705 3.541728 9.117539 -6.976422 1.3926526 -0.8099367 14.624782 5.345524 -1.1051857 0.56637836 4.1504793 6.2749825 9.302465 -17.224276 -5.1045623 7.819509 -6.113381 -3.5414088 -3.4354508 -3.0319552 -11.466937 3.8961906 2.8545446 -2.712331 -1.6504607 9.446623 14.733779 -3.021496 -12.383005 9.369157 1.9887879 -5.435311 9.686905 0.4749933 4.6399326 11.520586 -3.026067 4.2980843 -2.4737608 12.77718 -0.6749599 4.0108013 -4.05505 4.7523065 14.2948675 4.955069 -4.632613 -4.784753 3.441766 0.6977537 -11.046484 -1.0237836 5.9569945 3.0653276 -7.643743 -1.7920858 1.565808 5.912883 4.793907 12.121649 3.8514984 -5.178656 6.537557 8.105245 10.7160845 1.661648 6.625203 2.324883 3.3007398 3.6696415 1.5448818 -1.2162029 2.9359088 -4.7344055 1.7513139 -7.5735164 6.7005715 -3.9743037 0.5821295 4.432289 9.010191 -6.7947683 6.732359 -3.876168 1.364392 -8.086734 6.8600593 -3.4866285 -2.223602 11.507745 -6.038806 4.0609984 -13.726394 5.9096956 -8.426885 0.7457701 -3.8869793 6.614663 5.2770815 3.352696 1.4001517 -4.485044 4.0445614 -4.694153 4.3051615 -6.2824535 -8.608219 -12.02235 -5.370092 -2.178113 0.95321697 -5.5977526 0.8305997 7.053726 -5.695527 0.38923126 -5.056454 9.925701 9.143417 3.8344405 0.2176394 3.0460398 2.45153 -7.1061635 11.25971 0.33350983 -9.450374 -6.341057 5.961497 -8.084649 -5.079651 -4.4961123 -0.3456405 5.136319 12.719687 -1.6361119 8.767167 -3.5436394 -4.021929 -2.8208978 -0.14379263 2.600902 -0.39474612 12.744206 -0.7901455 4.392164 5.885172 -4.2905874 -9.998185 10.602431 -3.5928888 4.388254 7.7698426 6.7094965 0.30517685 -1.3816358 9.246379 8.670555 6.1271815 2.0679119 3.4693627 -2.6991067 0.5967772 -0.73330975 -0.8045579 3.8519418 4.35649 3.1200886	7-oxoresolvin D2 is a member of the class of resolvins that is resolvin D2 in which the 7-hydroxy group has undergone formal oxidation to the corresponding ketone. It has a role as a human xenobiotic metabolite. It is a diol, an enone, an oxo fatty acid, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 7-oxoresolvin D2(1-).
12393	2.2675185 2.611729 1.0810962 -5.7753925 1.2560525 -3.399186 -2.4046652 4.1642976 -3.7217197 2.8892775 4.408682 -6.172405 1.016623 -2.7683165 -1.6697931 -3.3264554 -1.4563875 4.2088704 -7.2071686 -1.566081 -3.215039 -2.9525714 0.40287906 -10.415914 -1.9627044 4.7713356 0.1157875 7.171225 -4.4646344 -4.011524 1.4547892 -4.0793405 -1.0228792 4.140032 5.3390594 4.1649814 -4.4572845 11.828017 -1.3660753 5.03892 -1.7013227 -5.641515 -0.22111934 -2.6212006 -7.1792984 -1.0655751 -2.375211 2.7861109 0.32207826 5.8417706 6.1160073 2.1484141 4.2485433 4.535259 3.661896 -6.2971487 1.3642538 -1.8954419 0.6688999 -2.379657 -1.9648306 -8.23538 0.6335925 10.277309 4.868661 1.2262276 -0.5315798 -2.2046335 2.6753116 -0.8356508 -0.39496696 -2.0304582 -4.059188 5.138573 -1.737432 0.39187846 -1.6126037 5.046051 0.8672335 0.7883633 -6.2813363 -1.476124 0.13816004 5.719086 1.9858913 -0.59629005 2.8805466 2.1534255 10.624088 -4.7983627 1.8293097 5.702767 4.1567883 -0.5920064 0.44136173 -1.4935945 2.3071601 -0.6326839 5.2288995 6.0316744 4.7286363 3.5051765 -3.692805 -0.2890981 -7.839403 4.634517 1.7319603 0.32149753 2.695204 8.171294 -3.6186738 4.9976597 -6.721995 -1.2123095 2.0815372 -1.0369339 -0.52107817 3.7782867 4.7193284 7.904216 8.503429 3.2438402 -5.1368313 -0.80826676 2.4297345 -12.378257 5.960023 8.279659 1.9681445 5.723713 9.455785 -5.9340715 -4.078224 4.508559 5.6519465 -0.86398035 4.130231 3.429129 11.337017 0.3698483 -6.1387844 1.0858418 -1.0508177 3.574211 8.977004 -13.236823 -4.4650354 9.112845 -6.5414386 1.2893873 2.381596 0.38863564 -5.0673113 2.649508 -4.367134 3.2899747 5.005088 8.474037 12.146505 -0.783581 -8.569858 1.5369711 -5.0527906 -6.5472255 6.1542993 1.0658137 5.228612 8.6281 -5.123531 6.393802 4.7781286 8.466672 -1.0530934 1.633615 -2.3672366 -1.1966286 11.23149 5.3333015 -10.562016 -11.020254 0.72761524 1.4155698 -4.4662485 0.90091085 5.125303 3.7057283 -2.189518 1.2503412 3.6820033 7.017302 1.9293745 10.33632 -2.1133335 0.076504305 0.048570618 0.40584093 1.2313 5.8595786 4.437793 2.1141012 -6.406284 -1.1174449 2.2402802 3.8442495 0.85893214 -6.5303807 0.88763535 0.8357662 -0.2981953 1.2013854 -4.251676 -1.8529799 4.4573913 -8.35489 0.3247054 0.27667665 -5.918449 -1.3938231 6.8754907 -1.689887 -2.7478893 5.14129 -5.0429206 3.7908442 -14.447517 2.0130017 -3.8286533 0.4090675 -5.120221 6.18119 0.02907604 2.162177 -4.6207547 -3.891239 0.30190462 1.4966393 8.956933 0.43485403 -3.9826105 0.88758373 -0.26967806 -1.6961788 3.1451774 -1.9217541 2.2238252 2.665806 3.2050555 -1.5719465 -3.3019254 5.302757 4.2488413 -0.9900402 -0.79160976 1.4198138 0.75215405 -2.3674316 3.6693323 -6.1790056 -5.1472654 -3.558072 1.0790251 -4.4126825 -0.8586556 -4.489768 4.470023 0.025326386 -0.65195584 -5.28708 5.515533 -2.427023 -4.5105 -4.1822715 1.7671227 2.9289134 0.26786685 8.068093 -4.0613656 -4.1187315 6.0780745 -2.9458594 -4.889535 -1.3304622 -2.880333 -2.3492951 6.66786 2.9297657 2.2658186 -0.9145391 5.1215734 4.9720845 7.1692014 2.5158975 5.2366033 -0.24958998 3.5629208 -7.183469 4.2851143 -0.7421994 3.3423526 4.740618	Palmityl acetate is an acetate ester derived from hexadecan-1-ol (palmityl alcohol); used as an emollient, masking agent and skin conditioner; pheromone constituent present in various species of mouse, arachnid and insect. It has a role as a cosmetic, a pheromone and an epitope. It derives from a hexadecan-1-ol.
44	0.5887175 1.7992697 1.4452351 -2.1555772 -3.100491 -4.439166 0.11657016 1.4497396 -0.41360518 0.8882658 2.204632 -1.7212517 -0.051096924 -1.1034555 -1.6182191 -1.6197178 -1.956215 -0.2893529 -2.18251 0.8930721 -3.9315052 -3.7455814 -2.1137352 -2.744902 -1.4472792 1.211776 1.4274913 0.85990155 -0.7192575 -2.792326 -1.5660965 -3.5519693 0.14777401 1.6440805 1.5134746 1.3563931 -0.34301224 1.8720498 -0.18583304 4.99426 -2.4101005 -0.7015377 0.45643854 0.114531256 -1.4343486 1.3820434 0.33749914 0.5616239 -2.1833136 1.0303767 4.071247 0.5305076 0.97938573 2.15103 2.5155153 0.62523913 1.6531322 -0.044182584 -1.2346402 0.19080788 0.42586142 -0.7806264 0.2744234 0.39708444 -1.3023733 1.4340887 2.255708 -0.22070743 0.8881675 -0.46282157 1.9434694 2.4880314 -2.3915324 -1.3729932 -2.8053856 -1.0593927 -1.832711 -1.1192507 -0.79056597 1.3452699 -1.9148172 -3.419203 -1.0338727 -0.03551051 1.1883714 -2.0980153 -0.9710698 3.3307757 -0.46148375 1.6685123 -0.87523115 -0.17598078 -1.3167909 1.1582477 -1.8403099 1.8188179 1.1929427 -0.8770388 -2.1667027 -0.50652754 1.796886 -0.91583866 -2.1640258 -2.308783 -1.231491 -1.4845601 -1.0737305 -0.652075 -0.17168376 0.68756294 -0.5244875 -2.0554082 -1.0295956 0.42099962 2.318216 -0.21462008 1.0225856 -0.40946907 1.8360844 0.6475968 1.9991895 -1.2336735 -1.9471296 -1.3084702 -0.019756183 -1.1327622 2.6804864 3.8059337 -0.17287529 -0.21925043 2.098361 0.41312614 -2.773272 1.0140312 2.4961684 0.9776466 0.7034028 -0.8982085 4.3231473 -0.6282508 -0.07825896 -0.36384085 -0.058466583 2.9105575 3.6412976 -2.4788904 0.28305632 1.4483473 0.9513398 0.46907458 -0.29546753 0.51633096 -2.9855018 -1.2876673 1.2604729 0.33355397 3.4493606 0.48309052 1.1784455 0.023678362 -3.1457074 1.330902 0.17127427 -2.742465 0.30222657 -3.9659615 3.0731177 0.9167622 -2.2998161 1.139793 -0.22833925 1.9821637 0.5607741 -0.013390265 0.37982816 -0.8136744 2.69856 2.684877 0.16256142 -3.4388335 2.4302235 -0.31569996 -2.9617124 1.2692851 -0.069697775 -1.0477617 -1.8744187 0.96127164 1.3281747 1.4636809 2.8703103 3.3739822 1.3088796 -0.43172807 -2.4760184 0.79656816 1.7986355 0.95776683 -0.6928376 -1.599363 -3.1309667 0.21413097 1.2154504 2.5055254 -0.39296123 -0.6105052 1.777348 0.70226854 1.953507 1.8246359 0.1220524 -1.025965 -0.4355349 0.60811424 2.1454022 0.19999936 -2.7392647 -1.2589864 1.0842239 0.7520212 0.45301244 0.82437867 -1.8653121 1.4066741 -3.5089364 -0.9722978 0.17586629 0.63244176 -2.3558125 0.68298733 -0.036681086 2.108389 -1.8318133 -0.42685735 1.5057642 -1.1661491 1.8309824 -1.3141266 -0.45272115 0.019400954 1.9303843 0.21882568 -1.2344524 -0.7457429 2.1219254 -1.8003974 -0.36041576 1.689503 -1.3940071 0.17525488 2.9369075 1.764304 -1.0427877 2.2968764 -1.3786728 -0.027195685 1.8912907 -1.7914475 1.0270766 -0.36311537 1.3792272 -1.7720567 0.82134545 -0.16161858 -0.8113512 1.1823469 0.68896264 0.27152452 2.5957212 -1.7871971 0.095558405 1.0300512 2.0777988 3.2150338 3.040623 0.44404545 1.7201117 -1.326325 -1.9663925 -0.5632079 -1.2642777 -0.6619967 -1.6373034 -0.61469674 2.7338195 -0.6264214 0.42628366 -0.13169163 1.1608114 0.0026824698 5.2945566 0.122175954 2.511687 -2.9061198 -0.95029104 -2.2135675 -1.7570217 -0.23197633 3.479125 0.7302666	Hydroxymalonate(2-) is a dicarboxylic acid dianion and a hydroxymalonate. It derives from a malonate(2-). It is a conjugate base of a hydroxymalonate(1-).
56927744	-0.65201926 2.7647874 -0.8229102 -4.9912877 -0.55229145 -5.815708 -4.0875735 1.7103565 -4.6000223 4.1748133 5.62197 -5.842015 2.4955661 -1.9186475 1.1713872 -3.7745388 1.4624025 -1.8624167 -8.652597 4.4374056 -5.1787753 -3.6280324 -2.1744606 -7.1408873 -2.7658873 -0.11071524 2.727829 5.945722 -5.2142034 -7.200697 -0.5078105 -2.4914627 -0.36535424 5.98968 1.9423144 4.9574943 -0.3572852 5.14856 0.10834245 5.689047 -2.3538573 1.5928332 -1.9359238 -1.128171 -3.8294034 -4.328818 3.700888 -2.8640163 -2.009926 4.71025 7.3651047 1.8065656 3.4480195 3.7935648 4.545711 -0.99566394 0.17718951 -1.36624 -2.5152397 -1.3792937 1.1405879 -4.9320354 3.1649916 5.382013 -1.8999016 2.863892 3.4251986 0.8746117 1.5048037 2.7055871 -0.061033264 2.879942 -7.295551 1.5299476 -3.5611231 -1.2182094 -6.503049 1.9344575 2.2408547 6.4077473 -4.7048826 -4.102828 -1.757067 4.8868575 2.020269 -3.0139656 0.22900614 1.898037 7.864094 -0.6127137 -2.285118 -0.02033706 0.0006830394 5.37557 0.19652098 0.88296795 2.2433176 -1.037044 -0.036701605 1.4529275 0.85886407 -0.15537041 -4.365286 -2.6694868 1.3809826 -0.47054848 -0.28979793 -3.8635397 -0.23611952 5.560466 -3.855563 -2.8073342 -8.02147 0.39633256 2.440579 -1.7271962 1.3065859 3.3489735 0.61941355 4.1596127 3.4187632 -1.9620636 -1.4467678 -1.4825443 5.114025 -7.649429 8.060593 5.997792 1.0099113 5.6663017 7.7218375 0.114420675 -5.857532 8.572022 3.894986 -2.0652223 -2.3923767 -1.4161749 6.5991554 2.7901413 -2.6538556 -2.5128572 -1.3547405 3.5738058 8.717959 -8.968595 -0.7646832 4.397125 -6.562508 0.024966031 2.6885538 -1.4951441 -4.109887 3.5679839 0.41171908 -0.6448307 4.1385055 2.9999857 5.99835 -4.862642 -8.1418085 -1.1518568 -4.2279234 -3.6752527 5.438041 -3.8622057 10.028269 6.4318714 -6.5573144 -1.5925536 -0.30745113 4.0912886 2.9703112 2.2120512 -0.79795015 -3.342143 8.460527 7.575761 -7.7005897 -7.8586993 5.2087917 0.23461315 -2.8775556 1.492034 3.2389789 2.0278654 -3.9570606 2.0238357 1.5617789 3.1875906 4.478024 1.6393503 1.3453245 -1.4132031 -2.6947699 -1.2234695 4.378472 1.6383139 1.2778275 -0.76694536 -4.233509 -5.371593 1.9304268 6.7046614 -1.5125304 -1.7500936 2.9374058 2.0572815 3.8585522 3.630617 -1.0764427 0.38382515 2.684311 -1.9908988 2.6035926 4.3879395 -5.382833 1.3556302 1.8024287 -0.70849127 0.98902607 -0.45940325 -4.2325864 0.21258652 -8.614507 2.4644573 2.4959035 1.4125133 -3.4453967 1.4693179 1.6302841 3.9428225 -3.9640844 -3.2014537 0.26611897 2.0910118 0.068648316 -0.38114443 -1.5390817 -0.13652109 3.6458087 -0.39862943 0.76988924 -1.0801216 0.3300574 -2.5053535 2.5311465 -2.100868 -4.160568 3.4670093 4.7814646 2.9204853 2.2907424 -0.016767375 -3.882433 0.6212965 3.2529943 -2.7268472 0.8741895 -2.4061768 0.9487641 -4.3119082 -4.1642838 -0.7991038 -1.1982174 -0.051691756 -1.5269244 4.1193495 4.2550483 0.9694233 -1.0209124 -3.5604463 3.0405672 4.4120665 6.2760124 -5.0298715 -0.046128288 2.4683177 0.06176672 0.57611394 -7.619251 -1.0558262 -4.0243154 4.4312162 6.3280272 -0.55934983 3.539677 0.18194962 3.832886 -0.21638829 7.251562 -0.4215207 5.500541 -2.9515123 0.22729403 -6.388738 0.21286827 2.1024003 2.188359 4.486151	N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-alaninamide is a monocarboxylic acid amide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is an oxime O-ether, a member of furans, a L-alanine derivative and a secondary carboxamide.
52931124	4.7372465 9.242835 4.588394 -15.242803 2.5274527 -9.413469 -6.58902 9.758738 -12.278282 7.502448 12.669193 -14.283654 3.115024 -5.0896597 -2.0262103 -7.4157753 -1.1201179 10.962496 -18.726084 -0.6331332 -9.637132 -7.018197 0.16247359 -23.996883 -5.439515 14.6968565 2.774176 16.308434 -10.763062 -10.383022 3.1237056 -10.193811 -2.512553 10.916158 15.283181 12.072047 -8.828551 24.59415 -4.7087593 13.110694 -2.550141 -18.596823 -1.41073 -3.4350886 -18.131996 0.8361893 -4.8416715 6.8726096 -2.5391812 12.627994 13.175649 8.216493 12.215673 10.113882 8.268554 -13.760998 2.723168 -0.23957509 1.6735883 -7.519855 -2.739888 -20.109756 2.9016957 23.374788 11.101256 1.2826276 -0.12563854 -2.5980163 5.886992 -6.344664 0.2799965 -3.4554138 -8.650547 9.724407 -4.5170035 2.3097038 -2.816608 11.413749 3.318372 2.7141075 -13.575338 -2.3103707 2.1414595 14.990019 4.100265 -1.2288903 5.2347794 4.6249094 23.336533 -11.632818 5.4420524 11.025629 11.242322 -3.1138275 1.470155 -1.2757672 1.2637941 1.2795196 8.531219 14.001006 10.146317 8.47564 -9.835587 -1.776038 -14.65136 9.547683 1.6106255 4.826817 7.8315067 16.129377 -10.3400755 9.112316 -16.384857 -4.799548 2.1603663 -2.176665 -6.4733973 9.356025 11.786646 19.141617 22.73675 7.2565975 -9.842019 0.27954152 9.704158 -29.12577 13.833167 21.890965 -0.15880606 12.858271 21.469597 -12.680165 -7.244663 7.699716 13.467139 -7.092177 7.736058 3.790293 25.361874 -0.5005338 -11.864172 2.4508 3.4734428 10.130078 20.326765 -29.241003 -9.671293 20.264698 -16.915127 1.2580259 4.5449157 -1.4400928 -13.865507 6.5985737 -9.575277 5.7471995 8.97816 19.233847 28.010237 -2.4597208 -19.099052 5.555707 -9.668665 -14.066369 15.48069 3.1473784 10.282849 17.070564 -8.351881 13.813584 6.2489176 17.502354 -2.88575 1.4935408 -5.392872 -0.5582502 26.288807 10.543185 -23.35539 -24.264086 1.5361422 3.3341002 -9.54782 3.390254 14.195999 9.035996 -3.8127487 -0.35389155 10.553015 17.192287 4.596523 23.933487 -5.452739 -2.4671042 0.4967435 4.348158 3.2723596 12.345043 10.908296 3.1036935 -9.60325 -1.1064621 6.510066 5.346849 4.206856 -14.466304 0.8668746 -1.064849 1.6771542 -0.26969832 -7.425804 -0.38158846 10.687413 -17.839525 1.0498343 -1.9498954 -11.357304 -4.6985683 15.708442 -7.8028455 -6.4189105 13.030547 -9.102504 9.270746 -33.382378 5.264867 -10.960496 0.1894033 -12.2982435 15.011647 0.639742 2.7530031 -9.383708 -8.349197 2.5673258 -0.64711744 19.816204 0.14767817 -10.062883 -0.3712563 -2.6159058 -6.631615 6.772116 -5.5390954 7.0518546 8.619221 2.558337 -5.3259826 -8.470951 17.338007 12.428578 -1.1015248 -1.5953431 5.344763 4.1456356 -8.461724 13.510116 -12.543853 -13.783026 -8.351637 4.081367 -10.997458 -2.8591692 -7.8145084 10.086922 0.51418483 4.155858 -10.730552 15.731335 -6.724521 -9.802687 -7.667348 0.52984214 4.075501 1.1345444 22.56344 -7.1207137 -5.590785 14.42581 -8.253525 -10.823785 1.3749933 -5.3691173 -2.3307066 17.747574 9.2918215 1.8858068 -1.8719723 13.615336 12.595508 15.031629 4.4063954 11.56485 -1.5895767 6.6117373 -12.002312 9.500834 0.3649938 7.3357368 8.130472	N-tricosanoyl-(4E,14Z)-sphinga-4,14-dienine is a ceramide obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It derives from a tricosanoic acid.
5771688	1.7375023 1.4961183 -2.014172 -0.1708946 -1.8716077 -3.4189906 -1.3968174 0.42524546 2.003553 3.9171004 5.461941 -4.0027475 -2.378413 5.07892 1.950878 -2.1903129 5.6394553 -1.1166128 -6.111996 3.2966576 -3.4184175 -5.408035 -3.3625934 0.13106613 -2.391957 0.002174452 -0.043059938 6.3906536 -3.402189 -3.4019222 -1.0040094 0.37232944 -1.1949582 5.180952 4.0741396 1.3636528 -2.0009117 3.7424207 -3.6045492 -0.99768704 -1.8094116 1.7227414 7.1301866 -0.1656649 -2.9798355 -0.44162768 2.2111092 -1.1757667 -1.9717871 3.159085 2.4214692 -1.0508343 3.375445 1.6333487 -1.1539185 5.9259806 -2.1220798 3.4759412 -1.3950245 -1.4793386 4.3786182 -1.7192469 -1.5185673 5.03565 -3.9294906 -1.7712227 1.6193902 3.1229315 0.6678462 -0.61263967 -1.3843865 -0.55510926 -2.3348753 -0.7811581 2.1103318 -3.7211947 -1.1991205 6.4328556 4.2229743 5.2090693 0.174238 -1.6656731 -1.2296208 5.2331285 0.07891166 -2.76544 -1.3110249 -1.3023803 6.525398 -2.4962053 2.3455896 -0.85725284 -3.7048848 1.7800033 -1.0920703 3.3072119 1.738893 0.1235179 -3.3148735 0.5845697 -2.566003 -3.899079 -4.785717 1.8560824 3.0806413 2.7578797 -4.0944977 -5.0190763 -1.554285 4.35718 -7.8194447 2.2341995 2.5420344 -2.1598032 3.7999473 -1.7478963 0.59161514 -0.69191015 0.4395758 7.246791 2.6077209 1.8333361 -3.4240453 -3.1985922 5.431913 -4.5708437 6.043998 0.05825281 -0.9639784 5.059808 2.3289015 -0.61571974 -2.9712656 2.1266332 4.450755 0.4904189 4.5161552 1.5418166 3.8317118 4.752633 -4.163258 -0.46620086 0.17077774 1.1847156 2.8061507 -1.3186525 -6.1558156 3.8113341 -1.0072733 -1.1444174 -0.109252244 -2.8885093 -1.3328835 -0.3869425 1.4121704 -0.6844034 2.1817176 0.7369523 3.259998 -1.5989678 -2.1591115 0.6839391 -5.2155895 0.2016487 -4.221134 -0.68746936 5.4138513 1.2130733 -4.4740257 -2.6762185 2.1369214 3.0357537 1.1429541 0.3551747 -1.9511245 -0.29866552 1.7211087 5.467384 -1.6855425 0.93530476 -1.7788036 4.4492207 -4.176805 0.60950243 2.1984816 1.8707341 -1.7706822 1.8936099 1.9389449 1.3776207 4.3806553 4.267964 3.080027 -1.6916645 1.7676373 0.07785866 5.3322635 0.7585783 0.18188684 0.66401523 -0.22753173 -2.4744377 4.180515 5.353541 2.2232764 3.4067612 2.0042996 0.0145840645 1.9192035 3.8870392 -1.1920731 0.22169405 -2.5426097 -2.653965 2.6449206 0.54511094 0.22751224 -2.594935 -2.1432304 0.6070775 0.534902 -2.7585406 -3.2823625 0.47355232 -0.66215634 -5.548541 -0.45237845 1.9794331 1.1461256 2.9933002 0.41120148 2.7443302 1.410084 0.017307967 -0.36763763 1.8480252 2.7216358 0.3323415 -2.626927 -4.9827094 -1.7136472 -1.0995171 -3.0399501 1.249127 -4.085301 -0.5753137 2.4410977 1.6365366 -1.8978752 -2.778111 1.0565883 1.7758973 -0.5018461 -0.008543432 -2.0085306 1.938947 2.9091096 -2.1359065 0.8978356 -0.57443506 -1.4877999 -0.5725054 -2.0556703 1.6869543 -2.3976989 -4.1667824 1.4077907 -0.107820585 2.4298234 0.14179108 1.1099244 -1.9883806 -1.6610337 6.987567 4.7576704 -0.08224094 -0.41458187 -0.30325815 0.20930167 -4.6131063 -6.841484 -2.9839952 -1.2292004 2.0952275 3.711346 -4.77553 -2.7915597 0.97320884 7.714031 3.3825452 4.7356806 -3.1724312 8.102268 0.8123318 -2.5805545 -5.686759 0.9323194 -1.2873579 3.305512 3.479932	(R)-camphorsulfonic acid is the R enantiomer of camphorsulfonic acid. It is a conjugate acid of a (R)-camphorsulfonate. It is an enantiomer of a (S)-camphorsulfonic acid.
10876384	-4.1791377 10.159595 1.9758267 -3.4456656 0.19502908 -28.987818 -3.5761445 1.942637 15.101891 4.3851743 6.530781 -13.906676 -12.431457 22.793556 13.562222 0.045956135 13.215311 -9.525704 -39.26423 17.579565 -10.833259 -23.00098 -11.458809 -10.743079 -8.789163 1.8943864 -0.055111147 14.924722 0.1260376 -6.8272586 3.4087274 -0.9720415 8.799163 12.816045 21.245487 2.770367 -4.9655924 12.4681225 2.368688 -3.4961545 -14.695282 5.098112 -3.7393315 -6.388279 1.776123 -2.2885194 8.059229 1.9943 1.8765754 30.6075 13.201796 -4.106106 12.6453905 4.0333056 14.243739 4.3582625 -11.097472 6.8100634 -6.8006797 -2.3264802 0.9434875 -10.960647 -2.6967955 7.487786 -6.5377746 -2.6610239 5.1234727 7.4728417 -2.8657284 -4.6840262 3.8206725 2.188379 -10.607858 6.6194634 -1.202009 -12.621785 -24.79509 24.90827 8.261657 10.030089 -8.626759 -12.931532 -4.2438345 2.4875405 6.404237 -3.497579 8.024333 -0.9823027 18.18322 -9.812831 -2.8188512 -9.282836 -1.9234388 1.4233087 0.24763142 -4.320608 10.274461 3.1942027 -3.8622155 -3.7187057 10.040216 -10.218806 -21.345766 -2.1518602 18.43176 7.485043 -1.5513688 -3.2204201 3.9644675 2.404133 -12.911598 5.577765 3.1148415 -2.0868084 25.119558 -15.646551 -4.655573 3.337515 15.645127 15.218345 15.259404 4.202012 -18.084784 -8.025976 14.342352 -28.315203 21.096119 13.559789 -21.84621 9.417611 0.31643766 5.170187 -20.85224 15.48125 34.538124 12.509591 4.6838703 -9.151646 17.891052 23.490797 -12.088046 -2.4326823 1.6629388 9.380149 32.41129 -12.425554 -9.858866 16.712658 -19.030077 2.5053432 18.941242 0.8994 -23.672005 6.104725 -6.1031294 9.978563 26.060316 10.6659775 19.141188 -14.212346 -21.25728 2.2739236 -9.632187 -4.444134 15.669295 -5.0507054 41.054585 12.677687 -11.966787 -5.595595 9.262133 14.842584 14.597524 -6.018592 -1.682457 0.878724 15.450382 11.812021 -7.3415375 3.8992288 -8.996365 -0.514972 -21.528875 -3.938871 4.751203 -7.0356627 -0.9077164 -5.4428725 1.7970946 -0.6716736 12.697401 4.48096 4.058689 8.616234 -6.674802 6.799531 5.47515 -0.8347602 -0.4486984 -1.0161297 3.3162894 -8.960623 8.708279 17.1652 4.41793 -1.0022898 -5.890721 -1.4774939 3.5385063 9.958829 -0.48523885 2.7778265 -9.446269 -4.12747 -1.4657078 10.403609 -1.4288104 5.242202 1.9418677 -11.901428 -0.061717123 -11.7646475 -5.802362 7.160339 -9.076888 -13.178302 -1.1650445 -0.30460486 8.869689 -3.4962795 5.3412147 11.252489 7.046106 0.4507172 -8.756554 -0.7277655 9.712572 1.0729465 -14.677157 -9.252253 -3.7026777 -10.045679 -7.639284 -0.58073944 12.639299 1.3235629 5.7192793 -7.456705 -5.020186 -2.0218134 4.394331 9.756425 -3.631576 7.6084857 3.2389488 9.3911 3.5051315 -23.123198 -4.4092917 -1.4722286 -10.116415 -10.520326 -2.5412219 4.711721 -6.8921165 -4.2650685 6.5909514 4.1518235 10.470383 5.119174 6.572949 -3.3150566 -0.6995039 12.5998 26.580475 13.752002 4.3039246 -2.5540714 8.813181 4.9045997 -8.290434 -12.374946 -3.4754946 7.2673182 15.0789385 -15.738456 -4.493666 -6.280084 21.082357 6.700449 2.6511905 -5.7907915 27.094929 -3.645786 6.757069 -20.096 0.90556204 -8.0301 10.0792265 7.51732	Calabricoside A is a quercetin O-glucoside in which a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl and a beta-D-glucopyranosyl residue is attached respectively via a glycosidic linkage at positions 3 and 7 of quercetin. It is isolated from the aerial parts of Putoria calabrica and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a beta-D-glucoside and a quercetin O-glucoside.
62998	2.9131653 6.986968 -5.6785526 -1.8684056 -1.3266691 -4.1369486 -8.9249735 3.174102 -0.24168724 0.7198946 4.4219184 -8.34801 -3.98837 11.484867 -0.79969484 1.2382765 9.310481 1.2632864 -8.824401 7.872345 -7.2369213 -0.89437807 -4.5279627 -6.995449 -1.7778206 -0.7702964 0.23365647 8.175429 -2.9128208 -2.6160743 0.5971422 1.6904367 4.3743963 5.716878 2.2025337 1.2267487 3.8117433 3.5247898 -1.6964966 -1.2645792 -4.0113416 2.083035 2.5781546 -2.70444 -0.6770904 0.30916947 5.437246 -5.424242 0.5867242 0.22103234 4.5499167 -0.62180483 2.2801673 2.2123413 -2.7237756 1.3284183 -2.0404396 -2.557879 -5.594385 -2.6474802 3.7429695 -1.1615226 -0.46920842 4.01264 -3.3470025 1.2186695 -0.12331904 4.6537857 0.88985455 1.7517232 0.36154646 1.7784982 -2.0484724 -3.0829012 -0.54984826 -4.394694 -0.5160122 8.953055 12.082334 7.5221367 -0.87152034 -6.9188323 -0.027803987 5.7587276 2.5081034 -6.0069895 1.9344168 0.7878068 12.467097 -6.145182 -2.4560795 -5.637763 -2.5239635 0.9020216 -3.8096576 5.2078834 -1.7953612 -3.1681967 -6.1959968 2.7269642 -0.7129094 -7.623463 -8.535355 -1.5958499 5.432657 0.8381278 -0.3722239 -2.727995 -3.0740812 5.6444 -2.0482998 -0.2403411 0.9400274 0.3068172 9.027204 -7.560678 -0.6518426 1.7232975 4.683473 7.123531 2.9654086 -3.1478322 -7.9611654 -1.294468 6.7633533 -6.037902 10.893704 6.455897 -0.36788106 5.283676 5.4370594 0.33455768 -13.325247 6.5008745 12.969241 3.5324438 3.6520689 -1.8381046 3.5568087 8.350481 -2.4179718 -1.8709583 1.6132023 5.8342857 7.1763697 -4.629776 -5.478191 7.4028363 -4.3139234 2.1472752 4.2810388 -2.4501364 -8.276835 0.115609266 -2.3077822 -1.0087742 8.003743 2.7803261 2.7451007 -5.1341195 -4.229156 -3.2322738 -11.449367 -2.788769 0.2577895 -9.6193285 11.841825 2.2257893 -3.0256338 -4.0029974 -3.1391094 -3.3303015 9.926259 -3.246957 3.9143724 -1.1917503 1.1485225 4.2428317 -2.189045 4.3556724 6.4276953 0.51697135 -3.5223198 -1.8116357 7.4655848 -2.4346113 -3.4409094 3.1970186 0.57382953 2.1024485 10.498861 -0.9567027 2.7240124 -2.6886036 -6.2752614 -0.32492894 1.0080549 -2.6040895 -1.8378823 1.1572993 4.3811936 -4.6751857 0.561541 2.2697432 0.47374597 5.9051995 2.9110577 -3.9192982 3.7740927 6.2648444 0.33507562 5.3938437 0.79175776 4.1087337 8.690688 1.1917605 -0.20105684 -2.3997152 -6.059675 -1.7264721 5.1980615 -8.866388 -7.8157415 -5.3491507 -5.891215 -4.065516 2.3972251 -4.060225 1.7605369 -2.5911474 -0.41150323 5.9438386 3.1892304 -1.2693646 -1.4652168 2.6926906 -0.4867473 4.3246717 2.063939 -1.1293079 1.7268076 -10.899874 -9.536984 3.8459704 -3.2041395 -3.5692623 5.750177 5.037523 -6.633854 0.12793346 7.287758 6.800947 7.429503 0.1068005 -7.8681335 2.7906065 6.2059417 -9.175267 3.8122094 -7.055155 -4.1824007 -1.9518042 -5.8093657 5.211712 -10.279093 -2.9210875 -1.8468454 -2.0096765 1.9378924 3.6972315 3.3828773 -0.36995173 0.4101234 7.8912015 12.558353 -5.7472157 -0.21030506 -1.2864506 -6.1330624 -3.5481558 -9.293046 -5.1761956 -5.447543 4.1327305 2.7608454 -7.376113 -1.1505364 -2.2587814 2.676331 -0.6473276 1.4845346 -4.616795 12.890115 -4.900599 1.1863481 -9.169461 1.0353473 -0.36026654 0.86639625 4.436837	Ciprofloxacin hydrochloride hydrate is the monohydrate form of ciprofloxacin monohydrochloride. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antibacterial drug, a topoisomerase IV inhibitor and an antiinfective agent. It contains a ciprofloxacin hydrochloride (anhydrous).
135563793	7.570816 39.558556 -7.4556723 -1.6438046 11.285702 -48.109844 -38.922935 21.749325 28.954386 20.114838 24.92506 -35.880413 -19.92029 48.548862 17.839138 -12.084368 8.274888 -5.6814604 -64.97137 17.680395 -27.906424 -21.907413 -63.235195 -8.609634 -30.65699 8.969595 -15.334839 19.134434 14.346449 -27.596218 20.917774 -2.8222444 18.312246 20.738293 50.012318 -8.923401 6.4098945 22.596565 12.126814 -27.781824 -30.846762 -0.64115644 0.51113 2.5574713 -22.936615 -5.7631855 17.171637 -1.8018311 -7.1563163 18.147806 35.215153 -19.26778 24.448212 22.268074 24.356274 -4.999908 -8.255697 -4.007544 -22.479856 -11.148875 10.148683 -19.448751 5.64058 20.244345 -18.867222 -7.193833 12.282977 16.925013 -0.7686908 -3.0172887 2.7640367 -7.2254806 -16.650845 -1.1759505 -1.5735219 9.165613 -25.491566 20.92023 16.12715 8.92939 -12.903073 -20.423069 13.126142 23.675863 -11.911324 -4.417622 28.51369 0.18085167 15.730981 -23.648123 -3.4235594 -13.828958 6.106241 -14.082024 -25.691444 -8.008139 13.622028 -10.460191 -3.815744 -10.008996 12.963749 1.8416681 -38.750687 1.0974934 29.920944 5.3655214 19.21731 6.402646 5.1562963 15.763765 -17.064877 4.3237295 3.0656002 -15.342564 51.636326 -16.78948 -7.0580177 3.1650848 55.70096 27.659035 33.125137 -2.7495162 -50.942398 -5.466194 34.10982 -36.817265 58.022137 16.853952 -15.045825 23.94067 -6.6979733 15.742091 -34.600754 29.961103 65.65602 9.892487 23.67725 -7.8785806 38.51825 39.012337 22.508404 -16.334251 29.068407 30.277367 30.87735 -1.7674365 -12.871112 50.803783 -50.185604 -9.474114 28.447945 1.3966389 -44.614994 -3.471097 -0.61808884 0.1459236 39.498356 22.727037 21.891098 -16.628216 -18.32058 -6.9804106 -37.61167 -9.905814 13.4183035 -31.328405 68.1747 18.24005 -18.60096 -13.590403 4.3364377 -10.884212 33.43513 -26.267975 7.0420456 -4.220224 12.335919 -4.0815816 16.04875 19.230793 -18.136097 1.3549174 -6.416086 -16.838806 23.865112 -7.1155953 0.98943514 -16.286892 9.497605 -19.637041 41.6254 -9.194479 -14.069937 5.5749693 -21.190632 8.816011 -11.228281 -20.548359 8.957674 -5.478163 13.232744 -8.74148 13.197757 38.372066 17.961983 2.7369812 12.543656 -27.08957 23.410631 16.098463 7.8978367 7.790793 -3.0303814 17.604067 -5.0563927 29.427448 18.454548 18.66076 -0.21264216 -17.413946 4.84395 -64.38592 -18.213213 5.8941016 -13.827916 -25.750576 -6.762835 -29.699543 9.614444 -15.536716 -7.7496166 10.838654 7.276059 16.462029 1.452368 3.8902063 20.445543 5.296156 -7.788656 -8.961858 8.601631 -40.886627 -35.357414 1.8422282 16.348204 -4.4970984 18.435253 -12.735407 -17.06522 -22.514498 33.64745 17.70925 19.867891 14.804602 9.199282 26.595917 5.7741036 -46.6153 -22.589287 -16.427382 -18.689825 -7.52182 -1.5934827 14.709086 -10.624386 -15.710322 -0.500886 8.746461 13.159782 10.424947 4.1898713 9.626031 19.849075 5.760409 56.37987 2.29696 26.811026 -2.5366778 -14.360917 15.494882 3.0772972 -20.764856 -0.06011507 7.405304 14.510532 -32.12659 -27.46328 -27.39577 8.909348 -11.94788 16.647165 -0.35785213 34.91557 -17.74735 9.5699 -29.12425 -1.1167374 -5.946603 0.8725674 0.53206205	Cyclic tetraadenylate(4-) is cyclic tetraadenylate; major species at pH 7.3. It is an adenyl ribonucleotide, a cyclic oligonucleotide and an organophosphate oxoanion.
86289857	2.1530473 5.164949 1.2605381 -7.4152126 2.0521383 -10.200524 -1.5998348 6.037155 -1.3824565 4.4198456 3.0859687 -9.636339 -3.5036578 -0.06049642 -0.4440285 -2.328747 0.30724576 3.0454261 -16.984343 3.6650107 -8.227926 -10.445612 -3.0319262 -15.148248 -5.908259 8.427838 1.1095489 11.461959 -5.1717553 -6.2582035 1.8162372 -4.8797913 -0.25241846 8.663082 12.230072 6.6653886 -7.0066695 17.939573 -4.282657 6.757523 -7.544127 -6.8617015 0.01679121 -0.609061 -10.543006 -1.1050043 -2.7220156 4.2257833 -0.17090651 13.417013 8.31426 2.0292103 8.402024 4.0232897 8.698297 -6.3611856 0.91971886 2.7217016 0.49019992 -3.3029296 -0.7476523 -13.073557 2.1595352 15.30991 4.3656263 -1.0025017 0.61519057 0.36599874 2.7831116 -4.9226384 0.011728704 0.44854346 -7.905674 8.8885355 -1.6694318 -1.6286799 -5.888737 9.841501 1.4997954 3.5584772 -12.224808 -4.8360834 0.42095473 7.439593 4.6553245 -3.8034542 5.823474 3.335573 15.029637 -6.5984287 1.4352568 6.458885 5.4228144 -0.7660258 -0.11881411 -1.9378866 2.2378833 -1.4890738 4.9321766 5.5386367 8.570512 4.009082 -8.677575 -2.9899583 -3.9311857 7.250981 -1.329251 1.8680584 2.7407887 11.736091 -7.959241 6.610161 -6.127835 -1.3310026 6.8119555 -5.361551 -1.9188564 5.996166 8.799439 11.17812 12.940127 5.521789 -11.861158 -2.4545264 4.6921015 -20.001062 11.765535 12.448045 -5.05381 6.9767694 11.273585 -6.197914 -9.144717 8.790611 12.741356 -1.7532928 6.228259 3.1192605 17.75935 2.9349265 -10.191436 0.94540876 0.124367386 6.607916 16.86988 -16.338482 -8.2826395 16.393686 -11.910616 2.7401738 6.467373 1.12849 -9.144649 3.508293 -6.323023 6.255836 12.903897 13.738581 19.490623 -2.176053 -15.798673 2.0377698 -8.334814 -7.3819747 7.463016 0.3630341 15.022252 12.102568 -7.744492 6.8161073 6.3592005 12.17433 1.0070124 -0.3286582 -3.4914837 -0.9210394 18.042103 9.289423 -13.742572 -13.888313 -0.88770187 1.0587174 -9.367234 1.7483815 8.052515 4.1975017 -2.7479167 -1.9654785 6.9569693 9.495946 6.1540866 15.147846 -2.5361898 0.14494476 -0.54564714 4.420154 1.5960202 7.45383 6.6479025 2.480629 -7.503596 -0.6811814 5.8101254 8.329809 4.2067847 -9.016402 -0.07472725 -0.3022992 -0.13560918 3.4317362 -1.6223015 -1.7044466 1.6253262 -10.977666 -1.0823666 1.6313186 -7.6654835 -2.1574476 8.763312 -6.162106 -3.9825041 5.5228868 -4.732193 7.4944816 -20.135416 -1.1649797 -8.704299 2.4920816 -5.232968 8.649896 0.5323799 2.7254972 -4.599371 -3.8898065 -0.27986926 0.5014907 15.23116 1.1378981 -8.656341 -1.8419788 -2.024571 -4.0591664 2.3326406 -2.3408194 7.621752 3.8360238 2.44024 -4.336906 -5.057593 4.5411425 8.435827 0.38118166 -3.221313 4.9352984 2.0096989 -0.43212608 7.654507 -12.698688 -8.538422 -2.2192554 -2.1773612 -7.655601 0.06785917 -4.668172 5.8106985 -1.547531 3.1851308 -7.12571 10.257192 -3.7232208 -5.594928 -3.202426 1.5225308 1.6228476 6.449024 14.175318 -5.297056 -8.2161875 7.0873737 -3.3336346 -5.9086113 -3.237748 -0.830317 -2.6645715 10.128009 -0.976445 -1.2209208 -1.5324656 10.320662 5.225856 7.8760014 -1.1285397 12.157279 -1.6002916 3.2682235 -14.038893 5.3233414 -2.0824432 6.8979955 7.7320123	Bhos#38 is an omega-hydroxy fatty acid ascaroside that is oscr#38 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#38 and a (3R)-3,21-dihydroxyhenicosanoic acid. It is a conjugate acid of a bhos#38(1-).
101039148	-1.6050597 6.539862 1.6318406 -3.951486 -1.0393085 -10.004643 -2.3063107 1.6013693 -0.12330425 3.2079337 4.172776 -4.971558 -1.9037222 3.7768323 2.7535706 -2.5694163 2.997195 -2.1002488 -12.60712 5.5724173 -5.168372 -7.279575 -4.917831 -4.4613886 -3.7502913 1.6260186 1.1821786 5.2264714 -1.4619751 -5.6776896 -0.7025065 -3.1143773 2.2662287 4.1468844 4.955201 2.8396697 -0.39239514 4.934898 0.18690118 2.4817357 -6.4847655 2.0731378 2.0458884 -2.1946108 -4.7046256 -1.388367 2.5419936 1.9297571 -2.252654 7.9234447 5.247845 -0.0132901445 3.2816772 1.450798 3.6534371 1.5153049 -2.5598955 2.4334524 -3.0458872 -1.0225163 1.5198748 -3.3508184 1.7828461 5.798044 -3.1353579 1.6373426 1.452235 1.5597913 -0.42010987 -1.4369457 -1.0013434 4.5440073 -5.169364 2.4259837 0.09717408 -1.3221701 -4.657558 6.182094 0.08209467 4.67028 -2.3114622 -3.436337 -0.54403216 2.4302125 0.3372561 -3.3008204 4.5953636 0.24312457 7.061189 -1.1070881 0.97049177 -3.3874698 -0.93394613 1.5170169 -0.03088038 1.0555038 1.9827987 1.6422672 -5.3492203 -0.43724802 2.632776 -0.8126516 -7.5646048 -2.4982312 4.9971704 1.1625962 0.20245704 -0.4441916 0.6945631 2.9557023 -3.7082093 -1.6608269 -0.43555212 -2.1164663 7.663911 -4.967597 0.98829037 2.3610063 2.9367013 6.1995406 1.9899864 1.387556 -8.00631 -0.7707708 5.5141435 -9.499042 6.404615 7.8765655 -3.287472 2.859598 4.0906653 2.5487769 -7.958296 6.439356 10.82829 1.8482399 0.008726388 -3.6571794 8.873136 4.1336226 -3.3653371 0.43250924 1.623505 4.2266254 12.451834 -8.3492565 -4.289663 5.851208 -7.2369723 2.0140884 7.382135 -1.695328 -9.915038 3.041379 -1.0341066 3.3361983 8.905789 4.240743 7.187616 -5.367356 -7.0077925 -0.2794339 -4.697297 -4.337813 3.1442919 -3.1407351 16.803055 3.944525 -5.173237 -1.3743834 1.0361774 3.7513626 5.4629264 -1.6999753 -0.742991 -2.1327345 9.492097 4.96566 -6.911137 -4.206489 1.0732756 -1.4183781 -8.200187 1.5726937 4.1593423 1.8486995 -2.4830985 -0.024877429 0.88259274 0.60931253 7.321343 3.1487877 0.80063957 -1.4236336 -1.2395568 2.2017238 3.9721913 1.3127475 1.2324436 -0.34754503 -0.54590875 -4.443519 2.7757716 6.4322352 2.2362995 -1.3202862 1.7487595 -0.3309851 4.390819 5.55572 1.2515533 2.5291045 -1.6559906 -2.5676208 1.8626696 2.3586965 -4.8858676 2.730881 3.9403985 -2.3735864 0.68588376 -4.4931293 -3.423379 3.3779411 -6.95483 -2.3325284 -0.9288692 1.237475 0.0510564 1.7006929 1.3008622 4.4406214 0.37355554 0.9108269 -2.008997 -0.9901571 2.3748171 0.88439715 -4.644757 -2.1311922 -0.4439269 -2.5127304 -3.3360345 -0.26742497 2.8054276 -2.6391907 -0.22119102 -2.8877978 -4.5409017 0.6828697 3.4646273 4.6945806 -0.8586776 3.155294 -0.47366387 2.1762667 3.2339587 -5.808629 -1.52348 -0.5572552 -3.3026567 -3.9055283 -1.2362863 1.3379656 -1.3442572 -2.609319 2.957422 0.7826853 3.941675 -0.4943899 0.88704133 -0.5189173 -0.036647588 5.065084 11.453887 2.7252834 0.9186796 1.5134802 0.2317087 1.010973 -4.4314103 -5.0808754 -2.5282254 4.3894944 6.8006496 -4.306373 -1.0592847 -0.6074872 7.3229103 2.0403488 5.296105 -3.0984693 10.638817 -2.6795075 0.39732802 -7.64646 0.9174796 -1.0017147 5.1560307 4.023178	N-(1-deoxy-1-fructosyl)phenylalanine is an L-phenylalanine derivative in which one of the amino hydrogens of L-phenylalanine has been replaced by a 1-fructosyl group. It has a role as a Camellia sinensis metabolite. It is a L-phenylalanine derivative and a monosaccharide derivative. It derives from a D-fructofuranose.
67810472	-1.701023 6.441451 3.9790263 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571533 10.517639 3.4071312 -1.2444682 -5.0824695 -8.424275 7.046605 4.1481442 -1.9141625 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.277715 1.5369998 4.501811 1.5627034 -4.2602806 1.7422245 -0.9885858 2.9320726 7.2066545 14.5987015 -0.36585498 -4.434297 7.755849 1.9709985 -0.04990931 -10.094048 2.302013 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.9637346 -0.88776684 17.341629 5.3564544 -2.3460994 8.077423 0.19299082 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910148 -1.7517587 3.3111024 -6.4225903 0.54859537 4.423967 -4.498121 -0.84581256 2.787232 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.460761 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546339 1.2413392 -5.7579527 -6.1685624 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763276 -0.43349332 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.3352666 -0.39177305 -11.377615 -0.15808362 8.469771 3.7748294 0.0046166927 3.1426897 1.8694167 2.421794 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.688004 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907014 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.742149 12.105325 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.2258234 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555674 2.2617521 8.380505 3.1322417 -8.042366 2.7388835 -0.3604809 5.4411435 15.320284 7.782778 15.568106 -3.723156 -14.120755 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310411 -2.5434997 1.5758616 9.614804 9.328822 -1.9595336 -0.23483454 -9.3726635 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.3583288 5.480621 4.485745 1.5551091 5.8167224 0.36039567 7.023815 1.2980864 1.096827 1.4828604 1.5020584 1.73434 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227601 7.012074 2.2120364 -1.2849002 -6.875576 -3.0732903 -4.70624 6.422377 -1.6704473 0.87972814 4.2804623 -6.315237 -2.2126968 -2.333713 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.534826 2.6707485 0.91417634 1.9342321 2.9497917 2.7416382 -2.8670764 0.35407656 9.595621 -0.3577093 -10.9333515 -4.8611655 -4.0086594 -2.3600078 -1.5063094 -0.73356336 7.456781 2.5875518 0.9065996 -5.6314163 -1.9047816 -1.770798 2.7140553 2.797403 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.167197 3.4098482 -6.7199664 -5.118629 2.6092381 0.056422632 1.3129926 -3.5139 6.5270696 3.4659085 7.3861184 -0.7616863 0.8222878 1.0412397 0.07725111 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.6334615 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954078 10.163039 3.6362581 2.6352985 -4.35616 14.487496 -0.75840086 3.526054 -11.596282 -1.1631761 -3.2518506 6.7259774 3.2058125	Alpha-D-Galp-(1->4)-alpha-D-Glcp is a glycosylglucose consisting of alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-D-galactose and an alpha-D-glucose.
1110	-0.5701714 1.5016633 -1.0483383 -1.4609632 -1.1935366 -2.5888493 0.17913496 1.6329482 -0.61396086 0.70117456 -0.12548673 -2.221154 0.0050801635 -0.51658905 -0.44526106 -1.9096581 1.6596878 -0.24650371 -2.9259925 1.6168272 -1.0009323 -2.1091015 -0.70675576 -2.7496717 -0.43533307 0.7100568 0.9258556 1.662197 -1.5359119 -2.9421985 -1.4566512 -1.1553612 1.3821564 3.272955 0.6021222 2.2116692 -0.23016362 3.0001016 0.701649 3.1787279 -1.8281415 1.0363106 0.34371743 -0.6936264 -3.6275587 0.68838894 -0.08220187 0.90686584 -0.89312494 1.6947734 1.2828639 0.7956376 1.1639222 2.9816232 0.954929 0.35551435 0.18559937 -0.35073715 0.32080132 -1.1144114 0.6918426 -2.425061 1.3095726 2.3871307 -1.8434044 0.36218423 1.3161355 0.36432415 1.4874203 0.0043554604 1.7385244 2.2122638 -1.8346393 0.033060394 -0.79393995 -1.7921586 -1.629143 0.50567114 0.55076045 1.1205521 -0.98620826 -2.6448352 -0.6926092 1.6568772 0.9750387 -1.0333607 -1.2961266 1.9559612 1.2491914 -0.7879491 -0.6172263 1.2681258 0.7774665 1.8131938 0.1228322 0.26366034 0.5634004 -1.0237164 -0.70122373 -0.5878429 0.48161155 -0.6074101 -2.1565084 -1.8320954 -1.490477 0.5682922 -1.5878905 -0.32068598 0.07688516 1.4016461 -0.6735065 0.08873895 -2.1357327 -0.7611125 -0.74164164 -0.4485526 1.0737154 1.6238627 -0.2136626 2.1296005 0.75403535 0.40857485 -1.4625297 -0.94046557 0.171348 -1.4412332 2.0218637 2.1548893 -0.86485016 0.6420089 1.8104194 -0.077262595 -1.7999798 0.565649 2.1599975 0.14416276 0.028634205 0.5929827 5.8088293 0.87432945 -0.94841033 0.124929905 -0.009453742 2.4304204 3.1023161 -4.4341044 -2.0345516 1.8893301 -1.6568738 1.2468356 0.63101554 -0.824394 -3.5354228 0.5483344 0.06348346 0.61821723 3.2930815 2.5042071 3.8509326 -0.86125684 -4.8479247 0.6072139 -0.8096674 -1.428565 0.38460273 -2.2025347 3.9573147 1.8143462 -2.1384103 1.0189039 0.85152435 1.0686471 1.5800682 0.72471476 -0.39027083 -0.012632653 4.101308 2.3667321 -1.7400966 -1.8106354 1.721458 -1.6571939 -2.7969534 1.4747581 2.5581727 1.4140825 -2.1751711 0.3300824 0.33410493 1.7535517 3.1851182 2.5239363 0.8607961 -0.9439515 -1.1720141 0.5645848 2.4957502 1.8256174 1.1285689 -0.9378859 -2.97409 0.16265976 0.707083 2.7584097 -1.1967891 -1.132894 1.2052149 0.64427155 1.3097184 1.4619699 0.46259224 1.337042 0.33282876 -2.0745234 3.2811177 -1.0621146 -2.9409978 -1.8442245 2.9261615 -0.03777273 -0.7169233 2.2760715 -2.659661 2.9418395 -3.4629176 0.35730773 -0.58946884 2.9265742 -1.8847349 0.6806349 0.56363165 0.34023878 -2.181824 -1.4309545 0.026002854 0.9261515 2.4627118 0.15235011 -1.8427069 -0.6054575 0.116006255 0.22158656 -1.0561476 0.5318941 0.73666763 -2.5697339 0.44537848 -0.037457567 -1.8028493 -0.172843 3.254967 0.109732896 -1.8892385 0.42362142 -0.10197322 -0.48169518 3.0719442 -1.1228007 -0.92659736 -1.7159141 0.7224284 -3.0310771 -0.28350613 -0.2387915 -0.5806363 0.61045873 1.2879667 -1.4404451 1.2162764 -1.9935327 -1.4485918 0.96761084 2.912103 2.2683337 1.0061564 1.7219821 -1.5502708 -0.8183996 -1.5335777 -0.86017257 -2.5225816 1.0791924 1.7546599 -1.1606493 1.4089563 -0.8399583 0.121701606 -0.22675566 2.4388344 0.10054888 3.883046 -1.3265867 2.2818859 -0.908097 -0.40809888 -2.5949082 0.6712492 -0.41976395 3.2722003 2.0721393	Succinic acid is an alpha,omega-dicarboxylic acid resulting from the formal oxidation of each of the terminal methyl groups of butane to the corresponding carboxy group. It is an intermediate metabolite in the citric acid cycle. It has a role as a nutraceutical, a radiation protective agent, an anti-ulcer drug, a micronutrient and a fundamental metabolite. It is an alpha,omega-dicarboxylic acid and a C4-dicarboxylic acid. It is a conjugate acid of a succinate(1-).
51397014	4.2354617 9.827951 0.815986 -4.2285066 -3.1477585 -8.060694 -5.7350464 1.3077362 -5.388645 7.753894 7.8838105 -4.359024 0.19233562 5.567523 2.1876523 -0.43073118 6.3489285 2.4489896 -13.792599 5.815603 -4.604138 -7.1808505 -3.086334 -7.7404075 -7.3058186 7.224007 4.5354853 12.363086 -1.4651179 -5.53868 -0.5560347 -6.049334 -2.345584 6.7328477 14.72799 4.565573 -0.5095502 7.4663825 -2.9401639 3.3207004 -2.394675 -4.8998466 1.8263766 0.8402653 -7.419738 1.3659399 0.1968064 2.405902 -2.1105413 6.283621 7.864801 1.604072 8.000493 3.6353657 4.3643074 -2.8339975 -0.8880371 2.964262 -0.76681507 -4.1001706 2.2996995 -7.7065887 -0.53383416 10.16584 0.84380174 -2.8771596 3.0285037 1.2029126 3.373181 -10.430429 3.269464 2.5579696 -6.400835 0.5263858 0.3743905 1.0108216 -6.3928556 8.358389 2.9870477 1.1324466 -4.4598722 -2.2395246 2.558152 7.305707 2.4852035 -2.884185 0.1547141 -0.9940429 8.477641 -6.463719 2.533209 2.141068 5.9582334 -1.9897946 -3.1055968 2.0148351 -0.49442726 0.84966975 -0.20886493 -1.0545185 5.3532557 -1.3317571 -6.697071 -2.8009918 -0.82777953 4.8599505 -3.619592 0.91089225 2.596299 6.8736463 -6.798856 -1.1988958 -6.9411283 -3.792665 3.2250013 -1.6946349 -5.5554824 6.37163 6.528242 6.870321 10.504871 0.33291405 -0.7829769 0.5187443 8.063727 -16.347136 9.353059 11.112078 -7.980698 8.171906 7.600504 -3.1543295 -7.085898 2.7349832 9.94321 -2.3958101 4.5044036 0.34719634 11.25418 5.2678866 -1.5705184 0.27595377 2.4000664 6.5726256 9.055172 -10.239958 -3.68106 9.183331 -7.836323 0.11319165 0.37581187 -0.68657386 -11.580626 1.573753 -1.3988537 0.775381 4.579417 8.487938 12.678805 -4.906196 -13.058922 4.874201 -1.8344233 -4.9573617 4.2058635 -0.89064807 6.7913666 8.434318 -5.5280147 3.6096385 -0.4034644 8.300766 0.7015065 1.9003026 -0.82556987 1.2624061 10.353588 5.957504 -3.4076624 -2.5179882 0.5623755 2.6035311 -8.313661 0.8589671 5.7991796 0.4517346 -2.8368137 -4.3368835 4.0965333 6.037877 4.5235357 10.097967 1.3624942 -2.48642 1.5814427 7.5980244 6.0461903 3.5517986 4.584595 2.552411 2.2227118 1.1945804 3.4748878 2.0760589 4.6511064 -2.896096 0.45543507 -5.6071754 3.022512 -0.9295165 0.8865644 2.1085277 3.5189195 -7.542963 2.9119606 -0.23219785 0.13418892 -6.475852 3.001072 -4.4564013 -0.7716467 3.7430947 -3.49253 5.618257 -11.853096 -0.11840895 -8.232579 0.90748686 -3.5432463 3.6658254 5.135434 0.13407381 0.72410935 -2.5399125 2.478754 -1.165887 9.505402 -2.837831 -6.8249984 -7.401737 -2.8062463 -2.1258562 0.38886148 -2.977407 3.6368508 3.2218997 -3.5250125 -0.0886331 -3.8884606 5.4092817 8.875245 2.4696026 -2.8701048 4.3221645 4.870802 -2.7157698 9.335523 -3.9616394 -8.810785 -2.8701687 2.3099504 -4.4000654 -3.5474691 -3.40301 1.079266 2.195921 7.552067 -3.4840407 8.421125 -2.3556259 -4.4602757 0.103138894 0.42362267 0.7952532 2.9453306 10.46623 0.45823646 -1.5614206 4.5099187 -4.3400164 -5.463864 3.5990574 -1.3681334 1.3169441 6.3807597 1.347834 -2.6898103 -3.734513 7.82604 5.3129187 3.5044136 -1.1999893 8.918448 -2.3994238 1.1031711 -5.60523 2.0073566 0.41095787 3.5201082 2.3851166	Prostaglandin F3alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F3alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin F3alpha.
102571779	4.4487453 8.986848 0.99264556 -4.512503 -1.4242691 -8.648607 -5.0486035 3.1101415 -3.5701761 6.694383 6.0338883 -5.7776656 -0.7302334 4.1921844 0.88233674 -2.0233943 4.4625106 1.5820231 -13.680853 5.0298524 -5.414714 -8.125164 -4.602484 -8.563595 -6.735564 7.492746 3.912977 11.300094 -2.0538552 -6.4694414 -0.219391 -5.3421702 -1.0484535 7.4074326 13.877596 3.9618337 -1.5760034 8.845941 -3.2038715 3.2869906 -3.28118 -4.8082824 1.8656585 0.5441673 -8.178967 0.90663385 -0.967301 2.6037545 -1.5567658 6.904161 7.392691 0.8435967 7.764292 3.6159933 5.3545156 -3.4245234 -0.11980432 1.6144382 -0.6616024 -3.4020452 2.1541307 -8.641033 0.40134263 10.684971 1.1814998 -1.5070113 2.285555 0.80349296 3.3051007 -8.681337 2.2324965 2.1948597 -7.0501895 2.0540025 -0.5831889 0.39030123 -6.3244815 8.192137 1.6537306 1.3648572 -6.2104397 -3.2574303 2.0466864 6.7394004 2.230976 -3.3841555 1.9934477 0.26969707 8.7484455 -6.020943 2.2707434 3.232466 4.855724 -1.6472683 -2.3588293 0.89356714 0.3363972 -0.026403643 1.2414728 -0.49029386 5.267663 0.13393296 -7.1986055 -2.973155 -0.5110184 5.4094844 -2.4698696 0.71938133 2.1449897 7.3116417 -6.582022 0.5354994 -5.9787235 -2.747343 3.9544568 -2.672921 -4.152545 5.1559 7.5256696 7.54322 10.634504 1.749388 -3.4716227 -0.19915523 6.1295447 -16.010927 9.6142025 10.404347 -6.7994094 7.2783446 7.722133 -2.6601193 -6.836683 4.4941387 10.452265 -2.1695263 4.4866533 0.82099426 11.84223 4.6612353 -2.182374 0.5974948 2.2496843 6.629897 10.167517 -10.322432 -4.1497903 9.83272 -7.8640943 0.8381431 1.4064327 0.17265113 -10.450666 1.5825851 -2.0460021 1.059244 6.7235875 8.852688 13.002866 -4.012952 -13.522625 3.989984 -2.948216 -5.7503376 4.5174356 -1.3356807 9.157431 8.357716 -6.4227285 3.7827878 0.92057186 9.11168 0.62126726 0.9400747 -1.8993924 0.80148417 10.698725 6.458525 -4.549627 -4.8752112 -0.37129155 2.0589874 -8.45979 1.1829469 5.804914 1.3829845 -1.8164729 -4.078138 4.6825876 5.9368668 4.1914277 10.550597 -0.13889864 -1.2698246 0.479885 6.2538905 4.8272696 4.0433717 4.409689 2.273437 -0.24728137 0.48460963 3.2529278 4.35549 4.5953426 -3.434486 0.6342149 -3.8446631 2.3068824 0.5907924 0.18746181 0.50172234 2.0896792 -8.371863 1.4436057 -0.012631819 -1.2676048 -5.0434 3.9612172 -4.670283 -1.5583336 2.6886294 -3.2482336 5.840546 -12.347402 -0.972065 -7.9857507 0.93563837 -3.7244346 4.4831057 3.3437872 -0.0030888915 -0.14509091 -1.9307911 1.8819792 -1.2687509 10.144461 -1.9377377 -7.0185304 -6.0503955 -2.3338013 -2.7846212 -0.17816395 -2.6392107 4.844656 2.59743 -2.1746638 -1.2674888 -4.2474847 3.7378426 8.341415 1.6325825 -2.908009 4.8682 4.5701575 -1.2299607 8.311669 -6.121934 -8.320696 -2.297189 1.3372569 -4.5325475 -2.1852703 -3.0262947 2.3547118 1.6652029 5.7719536 -3.855855 8.078167 -2.2097137 -4.12818 -0.60733247 1.2167398 0.24194194 4.228994 10.3415785 0.20866477 -2.5332243 4.385845 -2.9567983 -4.9116817 1.6361474 -1.0670279 0.41251555 7.0154595 0.4714997 -3.0450048 -3.5533702 7.791449 5.072637 4.2934623 -0.44434643 9.81365 -2.113075 1.2276105 -7.930462 2.6172185 -0.64732206 3.8520844 3.6522293	Thromboxane B2(1-) is a thromboxane anion that is the conjugate base of thromboxane B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a thromboxane B2.
7092583	3.537117 2.5696044 -0.11640954 -4.7461405 -4.3050265 -0.6721425 -3.04878 0.611669 0.16209477 7.0049806 8.456764 -5.699498 -0.96460146 7.4106636 2.7401285 -1.5953571 10.0997505 -1.1753117 -8.231075 0.38747478 -1.466125 -8.736378 -6.058859 -0.5405519 -5.904921 1.527294 0.14485218 12.860598 -1.7035415 -6.181387 1.6150209 1.3419129 -1.5604326 3.6073396 9.690573 0.23540886 -1.1839498 4.8607845 -3.2053695 -0.93096995 -3.1757395 1.1416816 9.13933 -5.030644 -3.122669 0.1937291 0.33775052 0.06590166 -0.9270868 3.555253 4.0346603 -4.844025 4.057443 0.8527513 1.8830639 6.674986 -1.8696586 5.545264 -1.3560212 -1.7426457 6.64278 -5.9583316 -1.2147204 11.573884 -3.026599 -2.0130608 2.1699777 1.5345962 3.267546 -2.7409687 -3.959898 0.6311853 -7.7673597 -0.08961993 3.071641 -2.316364 0.12627104 7.909385 2.783495 1.9661212 -3.8911073 -0.31111702 -1.39682 6.4982905 2.2913878 -3.54874 3.1989148 -4.527688 9.945377 -3.2766678 2.6554182 0.08802353 -0.6438682 1.1918648 -0.58572197 4.797715 -0.19601378 3.3777757 -2.6007402 -1.3865724 2.5858755 -7.5863156 -5.732815 0.14071138 2.4395118 5.4751997 -4.355316 -6.198225 -2.0429714 7.3410306 -5.5402546 4.646919 -0.15272115 -2.3679268 4.9708714 -4.9315915 -1.3787602 -1.2350216 3.5908732 8.830717 2.9529922 3.6303577 -0.1229862 1.054127 5.6646314 -10.67542 7.843766 2.6683607 -1.8672926 7.63439 1.053336 0.14280471 -9.106492 3.4150803 7.919657 2.9192617 2.6780589 3.0717287 11.391404 6.6845417 -5.81364 0.061711982 -0.08325213 3.6766307 1.1545932 -10.472599 -6.5558095 5.417012 -6.002649 0.64917886 -5.1645555 -0.7646703 -8.121924 3.7623785 3.659511 -1.6026299 3.9649088 6.3918324 9.416033 -4.7253065 -5.378847 2.387307 -4.6194286 -4.758871 -6.6680193 0.482807 7.6240096 4.3259645 -5.215285 -1.3650688 2.0371664 7.02851 -1.1816008 0.6284235 -4.755175 -2.952878 0.4951709 6.2291756 -3.3867917 -0.5602904 -3.4653053 2.0228953 -7.3283224 0.021628559 5.534687 0.1372341 -4.7118297 2.7290573 0.006776139 1.5767099 5.5217934 6.6671844 3.324201 -5.108192 4.163311 0.6805758 6.161448 -1.6675965 2.0550568 4.092456 2.5673227 2.3679495 4.316316 7.685615 1.833361 1.9758892 3.9915028 -1.0268466 1.7079588 4.3217063 -0.7370294 -0.4033083 -3.3244636 -7.803357 3.2465382 -0.79020494 1.3660746 -2.3121848 2.4253836 2.5863364 4.418241 -0.33194676 -4.325205 0.09198688 -2.4731283 -3.802319 -3.0342355 1.6850492 0.82414055 4.879899 -1.5700265 -0.52168226 1.3261635 -4.233986 1.4078412 2.1145444 2.7537436 -1.3360914 -3.7459402 -8.7132635 -3.3869226 1.5418351 -4.327429 0.5857904 -4.746886 -0.31903476 -1.2558671 4.473343 -3.4399073 -1.7507006 2.265639 1.0239773 -1.0038167 1.5193985 0.65554106 4.260681 4.266895 -3.7362292 0.55176294 -1.3220928 -6.7879877 -1.3537692 -4.8320103 -0.21305433 -2.104455 -1.4397975 2.626018 -0.6971834 4.862572 -2.990291 -0.7460213 -2.1308374 -1.4139099 6.424033 4.4789495 0.86542493 -3.278493 1.4769075 -1.7307016 -3.7972133 -9.813267 0.006664455 -2.7581143 0.11903827 0.98425806 -4.426058 -8.2067585 -0.22802775 9.553613 5.520635 4.807851 -0.97209823 10.252465 3.355535 -3.4753327 -10.724093 1.1744668 -0.4724246 2.5959804 5.4281154	Peregrinol is a labdane diterpenoid that is labdane which has been hydroxylated at position 5 of the decalin ring and in which the 3-methylpentyl substituent (also at position 5 of the decalin ring) has been dehydrogenated to introduce a trans double bond at the 3-4 position and hydroxylated at position 5. It has a role as a plant metabolite. It is a labdane diterpenoid, a tertiary alcohol, a carbobicyclic compound and a primary allylic alcohol. It derives from a hydride of a labdane.
123920	1.1394017 4.1332564 -3.070322 -0.72017014 -0.7104676 -1.2991898 -5.111477 -0.39192054 -1.1375186 -2.0466905 3.6082902 -2.544919 -0.6784775 4.745789 -0.018512383 2.4238145 3.6497402 1.316323 -5.041272 3.3656857 -4.779238 -1.0349237 0.07251639 -3.1866932 -0.09123944 0.60977626 -1.8016436 5.0017557 0.4091351 0.07647458 -0.66059774 -1.1125443 5.3875065 3.759132 0.9522553 2.6844416 1.2285061 -0.41071185 -0.17397043 -1.2769772 -2.4759464 -1.4442039 1.4335642 -4.001451 0.2842558 -1.4912418 3.7598517 -4.237632 -0.44370925 0.7124595 1.5539215 -0.02939219 3.3142066 2.028383 0.20274705 3.0105991 -2.7296655 -1.4207261 -4.1302047 -0.015473425 0.21203156 1.4544898 -0.54645324 2.8116415 -0.39649707 0.62994665 0.363245 3.6914995 -1.312338 0.9428158 1.1080363 4.2644105 0.15308973 -3.3924162 1.1522402 -1.8335172 -0.123937696 4.11808 7.1803913 4.252255 1.0494186 -3.0237575 -0.55529076 0.91890013 0.33363318 -2.215124 0.0070361346 -0.6724702 7.263509 -2.3084955 0.863202 -2.8704128 -1.287575 1.4422274 -1.7038379 4.4264174 -3.3328629 0.6751126 -3.8936484 0.5925771 2.0208926 -4.384608 -5.4257674 -2.1923819 3.4931552 0.2620194 -1.1219147 -0.9378315 -0.7131066 2.2993464 -1.4598444 -3.0285523 -0.25796795 -1.5395318 4.028735 -3.5314958 1.1312382 0.6950209 0.9047633 2.7202892 1.1018674 -2.4746344 -4.252824 -1.3382691 4.7651906 -3.0323079 4.0915036 1.5582213 0.13525417 2.6425357 2.371041 -0.51748 -6.936062 3.2709823 6.135673 2.4310243 1.5253623 -0.6787194 1.739756 3.3505678 -0.395099 -1.7288355 0.8393673 2.5717428 1.6361008 -3.6204014 -2.6592844 3.0573971 -3.2886834 0.20376277 1.3401599 -1.2608087 -5.648351 -0.5671187 0.108706646 -1.6853739 5.0713253 -0.9365314 -2.1201184 -3.3258686 -0.10471428 -0.4935662 -5.489213 -1.9061797 0.10810244 -3.979051 5.6230135 1.9817104 -1.2002212 -1.6527925 -3.5272932 -0.4185436 3.731064 -2.9675136 1.5413344 -1.8083445 -0.5798914 -0.9222715 -1.2703362 1.9895488 2.674416 1.1390165 -2.5972927 -1.5168397 4.265778 -0.8739331 -2.669707 1.6684117 -0.7534149 -0.022954784 5.2250433 1.6465738 1.2954197 -1.8713679 -4.676409 -0.7008245 2.1972396 -3.2385085 -1.6849687 -1.0548509 3.8393426 -5.1723866 3.5229719 0.87840897 1.9540706 2.5119796 -0.91665184 -1.152897 1.4325657 0.79015577 -2.4160647 4.1738257 2.1056898 0.91033375 4.63804 0.022504296 0.25068656 -1.9847307 -3.055559 0.5658194 4.7347445 -5.4343486 -3.1551394 -1.9009793 -1.8180765 -2.0635707 2.649696 -6.442568 1.2848376 -2.2808502 1.5649337 2.3943183 3.0529122 -0.20024711 -0.46764874 1.0415248 0.6700644 1.3225372 -0.14944892 1.8342526 -0.23106904 -6.9420643 -2.6163034 2.4547203 -3.0823681 -1.2422316 4.310174 2.6084616 -2.4080348 0.1301539 1.1765611 3.1909232 2.8610234 -1.2005017 -3.6234238 -0.7851254 4.298605 -2.8046265 2.306651 -3.203641 -2.676807 0.40897185 -2.41681 2.747722 -6.840736 -2.3597486 -1.1544887 0.01952415 2.182671 2.3899682 1.9283528 -1.7765793 0.19265372 5.409681 5.4608593 -4.5745792 0.88617826 2.413275 -3.5677087 -1.666358 -7.0550413 -4.3870654 -4.1211543 2.667684 0.42902845 -1.8615171 0.50308704 -0.8863054 2.1764717 -1.7056583 0.13108048 1.1691707 3.142646 -2.799891 2.4534388 -1.2610449 1.508356 1.0311205 -0.3324279 1.5399628	7,8-dichloro-1,2,3,4-tetrahydroisoquinoline is a 1,2,3,4-tetrahydroisoquinoline hacing chloro substituents at the 7- and 8-positions. It is a member of isoquinolines and an organochlorine compound.
21145110	5.860532 5.572138 -1.4925653 -2.2126925 -4.9221573 -6.211628 -3.3822713 -0.90208596 3.2749095 8.228907 5.6221642 -4.6954985 -3.2507358 8.248406 0.34088683 1.5775957 11.923335 -2.1173108 -9.149109 6.4567513 -5.387654 -9.581045 -9.171811 -1.077313 -8.036284 2.125701 1.7954848 14.035754 -0.064119935 -4.638387 1.1013104 0.9735428 -0.41726214 6.542645 10.938581 -0.29815948 -2.1472063 4.993761 -4.262435 0.5712508 -6.736306 3.596678 11.047203 -0.20324473 -1.3507043 -1.9194562 2.8581476 -0.8708005 -3.7641966 6.0440974 5.7534623 -4.6701145 4.8778195 -0.46686655 2.9822483 7.255131 -0.027932182 7.1530166 -1.9820216 0.11171508 5.7980423 -5.1155415 -3.0129066 9.955256 -4.550519 -2.7752137 2.8600843 4.710028 2.7520862 -3.9167664 -4.711607 3.6625557 -4.3398285 -0.43930525 5.6054683 -5.8733945 -3.206501 9.120854 4.390666 3.8302128 -4.1950326 -3.7593522 -1.4591694 7.183863 3.0562313 -6.677455 4.4824724 -3.525221 11.1681385 -5.077835 5.1880584 -1.5516573 -3.6743577 3.2455723 -3.596177 4.7140584 -0.39988667 0.28689447 -4.307257 -3.0179286 1.6261101 -8.508253 -9.6680355 -0.4896384 7.383878 4.17892 -8.224756 -7.1315236 -5.481273 8.997744 -8.062364 2.498517 6.2086697 -0.12826553 8.805719 -7.077866 -0.7423303 0.064441144 5.8216105 7.627807 2.1694615 3.3085651 -5.1117125 -3.88026 7.76342 -10.219907 9.544137 4.512527 -4.948413 8.956985 3.1838496 2.1256187 -10.7899275 3.981645 10.50498 3.2145646 6.864823 3.8746424 9.366857 8.482908 -5.815044 0.013265416 0.8213403 5.8205185 1.3184594 -4.38229 -7.205329 7.2649455 -4.7288074 0.90660775 -2.975931 0.06791353 -6.1547246 1.2945523 5.0058827 -1.4243282 7.7873964 4.0048237 6.821844 -4.235093 -9.346929 1.4208179 -7.652578 -3.2282093 -11.174502 -3.6032157 10.927718 2.3740253 -6.8036065 -2.9441013 -0.8672982 3.56433 3.1533995 0.37044856 -3.3123302 -2.5448492 1.1530699 9.614627 -1.9031868 3.5644305 -2.602026 5.1229267 -8.014985 1.0875735 4.934709 -0.5699505 -0.94218916 -1.0457612 2.4741032 2.2176743 7.753806 6.664779 5.7479997 -5.94775 1.5700347 4.051604 7.4473286 0.953161 1.882993 3.2180386 3.2337992 0.85549635 6.2058163 7.9263587 5.773687 5.4248476 3.0665202 0.36606923 1.9513476 7.2047563 1.0326735 -0.9993862 -4.7906523 -5.840247 3.2581835 3.159881 0.1263937 -5.2437434 -0.63729465 0.98849475 4.5293255 -4.4835253 -3.9057817 2.3639371 -0.41861498 -6.7725296 -2.972312 1.5362474 -0.88180417 4.824029 -0.32609713 -1.5851266 3.7411838 -0.09120297 0.6415326 4.0762863 3.9847033 0.7940164 -1.7779135 -8.001579 -4.99293 -2.2095602 -4.7406216 2.4444718 -4.6164694 -2.159424 -0.49051195 5.5314465 -2.0531077 -4.3594522 4.003598 0.69730806 -2.889433 2.711799 0.21619467 7.058235 5.6681514 -5.1704183 0.6424222 1.8854173 -7.196331 -0.2345645 -4.066131 -0.23809898 -5.7649493 -4.597879 2.2501504 -2.0742245 6.066034 -1.8025768 -1.8995743 -0.12194069 -3.2830489 6.0992637 8.452662 0.059114754 -2.388435 -4.120107 -3.0801442 -6.3504915 -9.226621 -4.1617904 0.36122075 0.032062784 0.21351321 -8.665838 -11.040163 -1.8752203 10.762687 3.9779506 2.7489433 -4.1280646 13.00814 1.0418521 -2.9839234 -11.610346 3.0031574 -3.4428172 2.6188495 6.2971225	5beta-dihydrocorticosterone is a 3-oxo-5beta-steroid formed from corticosterone by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 21-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo-5beta-steroid and a primary alpha-hydroxy ketone. It derives from a corticosterone. It derives from a hydride of a pregnane.
44229185	-0.40540373 15.426792 -3.212458 -22.490953 -9.410949 -27.193958 -3.9171536 13.648371 2.020151 24.142557 17.631006 -16.412891 8.695064 10.473094 13.045117 -19.904661 16.593493 -5.0067234 -50.012474 -2.9075503 -5.4994907 -28.098381 -22.069342 -28.395422 -17.83147 -1.0702351 10.617969 46.597225 -12.893978 -22.16958 -2.7838721 -1.6201649 10.010177 15.25038 38.737267 14.12121 -3.9165251 22.4701 3.7889476 0.6471726 4.35813 -1.7966213 -2.9270816 -19.626408 -26.714794 8.80666 0.26881516 10.336066 -5.315915 28.915169 27.67988 -12.421137 30.281788 26.328072 29.983236 -9.22458 -11.301948 1.7212511 -8.137384 -21.05023 18.217491 -22.576166 6.8580046 34.16665 -18.65634 11.93021 12.807701 -6.2075334 22.975414 -5.2886925 14.599877 16.105236 -43.744648 10.082646 -9.062446 -3.431773 -35.43298 16.333559 11.515559 -8.161541 -26.56996 -8.009941 -13.153966 14.412758 9.916704 -3.989926 11.935568 -2.0515814 25.789806 -9.302274 -5.6862435 9.60814 24.47669 9.9093075 -5.4569793 -4.1327004 25.616049 0.2880124 11.992231 -7.4115286 19.622004 -0.83127046 -31.806086 -12.626157 -6.534818 13.373963 -5.6708474 -5.9574494 16.652317 20.82988 -19.122072 9.936575 -27.422857 -4.3349786 5.733318 -18.220772 -14.715242 14.849984 23.742826 37.319675 31.193419 7.117081 8.612977 7.092696 12.730631 -55.465553 40.830627 32.475685 -15.68758 32.15973 16.864508 0.42707425 -37.915573 32.45712 43.85192 -3.7787695 3.6161966 6.367681 64.43461 36.02266 -23.027012 -1.3369501 -1.9540713 24.009857 36.62862 -68.8879 -12.957153 27.422678 -47.78455 7.3467317 -5.505443 2.4195626 -48.93543 20.22976 10.963881 0.11347024 33.77566 41.646114 59.58174 -21.143312 -54.915565 10.451594 -19.552994 -23.250534 13.228928 -7.3746777 31.216398 34.222347 -31.48342 5.854573 19.470432 37.15992 6.055583 8.676626 -18.668924 -10.543913 47.22815 35.816246 -16.97501 -17.42824 -7.852292 2.1454606 -28.96987 -1.1930424 24.713165 6.477178 -10.198357 -5.3376503 4.526733 5.037638 10.018301 38.727394 16.133755 -6.118632 2.7753065 10.861159 22.186132 2.6246285 5.6029873 13.329833 -7.4252768 -1.6440184 19.091225 27.795597 1.766381 -5.6474576 7.1053963 -8.333696 9.0295 10.891877 -13.963082 7.240505 -4.489222 -25.29333 8.157146 1.6521579 3.2551363 -2.926669 28.593113 -8.0309925 -4.3246775 24.025728 -21.984396 20.803535 -36.784325 6.7536693 -18.86198 12.169335 0.75708604 12.935485 2.4414165 10.562967 -12.341429 -15.587454 7.2036834 6.1790032 19.952265 -16.475903 -24.68214 -26.616877 -4.97315 11.052619 0.18523905 -13.883708 2.3566089 8.929552 0.8684217 -6.7688084 -11.942366 19.541689 13.325832 0.7783379 -2.4405496 8.587548 8.817348 0.61421406 14.745653 -30.003273 -12.319182 -3.7670739 -9.668672 -32.989395 -10.141667 -2.0629647 5.024865 13.717026 17.267126 14.104035 22.008686 -11.235212 -12.108861 -4.601041 16.043951 7.4571624 15.344914 31.518772 -6.1559834 -6.654028 16.934809 6.816008 -26.087114 22.149714 -13.997254 -4.9665623 24.765865 -13.704234 -6.758381 -8.111389 36.81557 20.58947 29.443373 -0.6265421 28.575851 2.8855991 1.9222329 -30.764175 0.78117824 9.311059 16.611382 10.432428	Beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol is a polyprenyl phospho oligosaccharide where beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units. It is a conjugate acid of a beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol(3-).
4868255	0.9874942 2.3985536 1.7425761 -1.1739289 1.221344 -2.5505342 0.29572135 3.0807624 -0.015160918 2.5029452 3.4436147 -2.0821142 -0.40633792 -0.04732582 -0.6854025 -1.6409736 -1.1470447 0.8609652 -2.828101 1.2554406 -3.7775908 -2.3081295 -4.0061545 -2.0558681 -1.7320884 2.1430328 -0.39263806 1.4471914 -1.6134121 -1.0957007 -0.9263559 -1.6865896 0.31724727 1.060787 2.5729625 1.1818347 0.083277956 2.8935573 -0.065793745 0.94235885 -2.0705266 -2.7504444 -1.3371233 -0.77682877 -2.9133902 1.8163792 1.8849171 0.043405242 -1.6398065 0.29987478 4.028583 -0.9296405 2.4522781 1.4159622 2.5794096 -2.0702016 0.7370506 -0.81700045 -2.1261642 -0.9457575 0.8170594 -1.7197045 1.7021294 2.3802662 0.65793353 1.1270527 -0.21839577 -0.35215396 1.5632073 -0.5670892 0.06335876 1.1983011 -2.930063 0.7852771 -0.38100713 0.16633801 -1.9384257 0.68247706 0.075503394 1.0673068 -1.2981275 -1.9645885 -0.48863196 -0.00830741 -0.7415352 -0.8653916 3.682557 2.419789 2.1713393 0.8915313 -0.06252976 1.2349973 0.7747973 -0.7263932 -2.5956907 0.11129898 2.4824154 -0.42364407 1.5859249 0.2653742 2.1777372 2.535019 -2.189832 -1.0853755 -1.793948 -0.90232086 1.1518371 -0.6206683 2.4123168 2.5891533 -2.8366168 -1.1542962 -0.8931439 1.198649 2.84634 0.47380495 -0.15018678 -2.0462844 1.8329848 0.8991265 4.0180564 0.14618066 -5.60223 -0.28660935 0.33769697 -3.4201627 3.132627 2.9490209 0.72459847 1.9245563 2.4500022 0.3052005 -1.4583485 1.3988966 2.3533826 0.020318087 3.2873685 -0.014076718 4.5337305 0.41898012 -0.40313512 0.5249744 0.86089635 2.5467892 3.378133 -3.1227813 0.45350158 4.570989 -2.5832767 1.3053674 2.3990967 1.586817 -3.9640288 -1.5181019 -0.061341487 1.9817508 3.5641885 3.1055033 3.247492 0.17355376 -1.809984 1.2767274 -3.074201 -1.5459425 1.7528453 -2.3502312 2.6347032 1.1831403 -3.1135135 1.7799461 2.0246232 2.6755748 0.7122096 -1.2832041 -0.20112023 -1.5015979 4.68325 1.2351696 0.3580467 -2.6147804 0.1391096 0.5891257 -1.1672535 -0.8510807 1.4285982 -0.007804312 0.4014374 -0.3102743 1.9080361 0.8879825 2.152648 5.1414123 -0.4060263 -0.45713896 -3.0707626 1.4216509 0.39271688 0.8251549 -0.3273561 0.14608693 -4.134293 -1.2416091 2.6926117 2.590285 0.9927871 -0.02556564 0.15186974 1.0659978 1.8062462 2.8733253 -1.0432177 0.13107057 -0.077652365 -1.11286 -1.2718515 -0.7699294 -1.5139121 1.0988714 3.6996517 -0.4090147 -1.3574414 0.2333158 -0.9168888 2.089153 -2.6009312 -1.9089831 -1.0777577 -0.5000124 -1.8793323 0.37723953 -1.0809364 1.6663014 -1.3430651 0.4054671 0.5120739 -0.672804 3.208185 -1.1078073 0.07109401 1.0565028 1.5019679 0.23653609 0.012643091 -1.4140804 2.590425 -0.69685346 -1.3113374 0.61437577 -0.6411801 1.352667 1.5923729 0.011727314 0.6846967 0.9319523 0.7180482 0.0010929406 0.20992766 -4.3982363 0.12889846 0.3023203 0.9093299 -0.49020028 0.68730295 -1.0579823 2.4131577 -0.53730917 0.99909383 -0.80825394 2.291349 -0.45490074 -0.9517064 2.0016236 2.054589 -1.8219868 2.9946887 1.4828798 0.67759264 -3.0292895 -0.33093125 0.32078677 1.4979218 -2.5747142 -3.422373 -1.2471751 3.0973763 -1.6592649 0.38461107 -0.6446744 0.9470105 0.4453293 2.7315364 -0.44605318 0.9439047 -1.6847237 0.6807648 -2.0538902 -1.3255852 1.0288255 2.2838104 1.2001777	(3-aminopropyl)phosphonic acid zwitterion is a zwitterion resulting from the transfer of a proton from the phosphonic acid group to the amino group of (3-aminopropyl)phosphonic acid; the major species at pH 7.3. It derives from a phosphonate(2-). It is a tautomer of a (3-aminopropyl)phosphonic acid.
54717251	-1.1144656 3.749633 -2.7444758 -6.565552 -3.0979698 -6.478276 -7.5586104 4.56676 -3.3975413 4.5513783 11.36062 -11.431366 2.926255 13.40833 7.069186 -4.89305 5.7294393 -0.82379425 -16.324524 2.2507458 -4.443118 -7.9939394 -1.2288054 -8.021327 -1.021879 -1.7676959 0.032155275 14.420253 -5.043087 -6.488781 0.12330598 -1.6806835 3.9871793 4.0233426 4.8975234 6.890213 0.6379997 4.3921094 0.120087616 -0.2767859 1.6297626 0.058694378 -0.74996924 -10.295616 0.34062585 -2.7068095 8.53639 -4.848308 1.7289147 8.391853 9.2308 -1.717572 6.895682 7.653636 0.7900598 0.8703527 -5.122694 -6.979182 -4.0003853 -2.8825037 -0.95392597 -6.0277443 -1.9777787 6.3213363 -3.3596056 1.8342124 3.3494399 1.6795306 2.3607216 2.7629666 3.5548575 -0.068986066 -5.0366397 0.836626 -4.5531154 -2.5564785 -9.187182 11.144876 8.419667 7.250499 -1.547986 -3.7121358 0.37204307 2.09619 2.2249591 -0.8431657 -0.344701 -3.0810988 11.429892 -3.8526711 -3.8055687 -4.65645 2.8336477 0.2798697 1.8089547 2.5822144 3.056433 2.468685 -2.9520917 -0.17926401 -1.0967283 -9.258239 -8.736715 -3.9770353 2.0863864 3.0423577 0.3258267 -5.7348742 4.2090263 -0.011319712 -5.1944156 -1.7542628 -8.492479 -2.0088642 5.2802234 -4.699665 0.20751482 1.037745 3.9526017 11.376502 7.617299 0.10616233 -0.48912704 -1.0965592 7.349085 -12.997761 9.268621 7.7310076 -3.7749314 4.7745805 7.295159 0.40032515 -10.612317 4.7059574 11.37666 3.449216 -2.6092231 -2.012073 8.759525 10.845352 -6.635144 -2.2177408 -4.2977467 6.7047315 11.533323 -15.102837 -1.3193446 1.77932 -10.563549 0.10670966 5.0949407 -3.2442007 -18.693796 5.5226774 -0.27710503 -0.744138 6.1789875 5.0130453 5.717927 -10.244245 -6.8488855 2.321277 -1.9305357 -8.305111 9.149346 -3.0080168 10.241589 9.654052 -4.454783 -2.6019235 1.057743 6.505489 5.116697 0.07969048 -1.6527286 -3.2727954 8.707588 5.2849417 -6.053401 -1.0665643 5.784588 -0.9455013 -9.998203 -3.267553 5.4987526 -0.6205455 -8.014022 4.6795354 -0.03334581 1.868377 5.1762834 3.043422 2.1153255 -1.7594057 -3.6789901 -2.075679 5.1775613 -1.6598328 -0.5184136 0.2357989 0.055205796 -6.6757493 2.5205452 5.6404266 -1.9841684 -0.14190808 0.6129027 -4.02187 6.059352 2.1574097 -4.0857286 5.8199277 1.339069 -2.6754801 4.4783616 1.4486324 0.7124558 4.546848 0.6020539 -3.8616486 1.3646235 -4.6405163 -8.850573 -1.5173256 -10.140188 2.6023636 6.978411 -2.729333 1.4270147 -3.4786944 5.6783605 10.945669 1.5249602 -5.1085334 -1.1462647 -0.8908281 -1.2364471 -0.061614126 -1.3777428 -5.2910075 0.68035996 -3.45376 -4.8649216 -1.5700991 0.8156292 0.03478758 3.335004 0.80207694 -5.5622683 3.290686 1.8519356 5.401335 5.056191 -0.61393136 -3.8921378 -2.3889632 4.128074 -5.3016176 -0.072096914 -7.540223 -0.48068768 -8.106207 -5.435604 6.0436707 -7.1279244 4.412513 -0.38189793 2.1288874 1.6355544 5.527307 1.4892334 -5.049114 1.3433565 10.164009 10.318408 -1.8890913 4.9486485 7.0962977 3.3081996 -1.2283267 -14.2064085 -1.7095109 -8.600783 8.205698 7.9317684 -4.4659643 2.5433965 -0.3401093 11.159889 3.611865 4.874415 3.4630382 9.466881 -3.2311945 1.2638611 -7.742051 1.0925105 1.2401582 1.5986899 5.3235703	Fukanemarin B is a hydroxycoumarin that is 4-hydroxycoumarin substituted by a methoxy group ar position 7 and a 1,2,6-trimethyl-7-(4-methyl-2-furyl)-hepta-2(E),5(E)-dienyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpenoid, a hydroxycoumarin, an aromatic ether and a member of furans.
3081362	-12.826818 24.656963 -10.752778 -7.1065016 5.5262604 -38.35533 -8.774785 8.613348 1.2137518 7.8087945 15.129349 -34.342236 -7.688602 21.613552 10.524985 -2.1570182 13.1316 -1.351902 -58.81301 21.596039 -27.929903 -37.18847 -14.295384 -31.245415 -11.148332 19.497276 3.5186336 33.668045 -9.329437 -21.328018 0.60735226 -15.928987 19.171247 35.0457 23.718817 18.906622 -11.278874 20.326565 -6.493128 4.195243 -18.859709 1.5432526 -6.054095 -18.645473 -16.522728 -12.742231 16.979843 2.1907406 2.7381916 38.31544 21.86178 -4.3681054 26.662426 18.079874 19.916798 2.6411283 -14.349209 2.667022 -16.604141 -11.590308 0.88966215 -10.279904 3.6716635 25.500679 -8.982583 -4.8404317 18.655914 24.411562 -4.5913963 -1.9713473 5.07445 13.897179 -24.547873 0.0311412 0.12010183 -20.297703 -36.52533 37.600792 30.831614 28.33727 -6.028422 -25.12074 -5.299979 17.08535 7.8242774 -8.46967 10.270413 -2.2386096 44.598667 -16.640488 -6.4269757 -11.639259 1.175887 9.182173 -7.754815 12.543857 12.2748575 4.7015724 -11.298803 -0.40676913 15.447897 -18.084614 -43.775665 -5.6176186 29.55552 6.0517826 -2.0583608 -9.359478 6.772697 28.502483 -26.965748 -8.951997 -17.121761 -9.018447 37.940105 -21.916828 7.9997888 2.2613468 16.866377 36.961308 27.563189 0.52824277 -38.77599 -10.451624 35.52617 -50.77498 49.091274 26.413881 -16.402027 29.29185 24.99524 -8.131645 -41.697784 31.359682 56.925434 16.16304 9.4091625 -10.562005 41.91826 35.301296 -15.126897 -12.040649 0.5671273 25.169827 52.698437 -36.203445 -19.524508 34.496944 -42.854523 3.5223224 29.517275 -2.9573298 -58.301083 10.359971 -9.543184 3.0963852 53.376877 15.860934 25.15435 -33.776756 -30.773159 4.9018908 -34.57776 -16.89066 27.351542 -15.791051 65.17395 31.075008 -31.880875 -20.289888 -3.5974205 25.176205 30.234001 -12.898644 -1.0546668 -15.633924 33.04674 29.086302 -23.202724 -2.1230102 -0.5799054 -3.0936313 -34.978024 -13.89117 23.844797 -9.59069 -12.0833025 5.9816556 16.562853 5.077586 30.437614 19.792173 5.858074 3.0362482 -18.53141 6.5169125 18.987476 -0.9936109 -0.5734359 -2.19994 -1.1814336 -34.316082 21.173613 34.954956 6.2029057 -1.7073635 -1.3882586 -6.7681956 13.751415 14.072579 0.47367078 15.897374 5.1839495 -17.893475 15.131915 13.743009 -9.211354 6.258892 2.0824828 -11.503151 12.745722 -30.483444 -22.85235 7.715841 -39.06329 -19.898434 2.2005181 -12.085797 0.4335636 -1.5348982 7.765941 27.30312 4.517719 -6.663713 -7.9755335 0.55604976 17.994555 -0.6149284 -11.203868 -9.273326 1.197303 -18.592186 -14.521164 2.5484307 10.024554 -10.300248 14.354996 -6.93659 -10.791667 2.75532 28.747873 24.20333 -5.4486003 15.717766 -12.106153 8.739492 23.574959 -34.136616 -7.1811905 -15.258856 -6.9477158 -27.029348 -20.592276 4.008767 -17.332203 -3.111485 10.461318 7.4185147 22.692451 6.4252644 7.1444507 -13.279511 4.149043 28.40423 41.79597 -0.22239867 8.326022 6.752902 7.824742 -4.2780485 -39.844086 -25.836285 -16.763563 22.046703 36.716843 -23.557817 -2.8294165 -0.9221324 40.97688 3.042688 13.726234 -13.097774 42.434418 -11.453276 11.266266 -33.856754 15.102275 -5.822346 12.755303 20.721588	Telavancin is a glycopeptide that is vancomycin substituted at position N-3'' by a 2-(decylamino)ethyl group and at position C-29 by a (phosphonomethyl)aminomethyl group. Used as its hydrochloride salt for treatment of adults with complicated skin and skin structure infections caused by bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It derives from a vancomycin.
53262781	2.7186272 5.12995 -1.311626 -1.4278654 -3.9808347 -3.0671585 -2.6261995 -2.0915766 1.0551093 5.1218038 4.854886 -5.0224805 -1.1756971 8.605917 1.397168 0.62158805 7.987584 -3.597069 -7.5893764 4.2493205 -4.342669 -6.43623 -5.8155117 0.25098094 -6.873675 1.0033269 -0.3913166 8.945628 0.9449645 -3.8047464 1.4110353 -0.12596135 -1.4686666 4.8850937 8.78305 -0.95499444 -1.1930679 3.141348 -2.8492112 0.10612104 -4.4008408 1.0996279 6.7338767 -2.8350344 -1.8297678 -3.0639586 1.2460996 -0.6679039 -1.1800687 3.87558 4.3231435 -3.052713 2.4932196 0.24306238 2.1682916 6.4130588 -0.55215305 5.6018867 -0.9339376 -0.47288936 3.754844 -4.969226 -1.6159549 9.737151 -2.1955717 -1.4038031 2.2663605 3.8567297 0.61985123 -3.4400604 -3.6108372 2.8466165 -4.854148 -1.7239172 3.4872084 -2.4656448 -2.1148548 7.942649 3.175144 4.1577516 -1.956998 -0.4260082 -1.0303305 6.213791 1.63269 -4.4998393 3.5654778 -3.514684 9.364392 -3.2313325 1.2768335 -0.8697485 -3.4853773 1.5985765 -2.0943575 4.2492967 -0.031838167 2.845403 -3.2500603 -0.6468915 2.7676945 -6.552182 -5.2473736 1.2395971 5.044615 2.7239377 -3.4806526 -3.9261978 -3.0812004 4.9990897 -4.186217 1.521932 2.6379228 -0.737796 4.837698 -4.102205 -0.4599936 -1.6408693 3.7923517 4.924722 0.6445135 2.8236232 -3.787794 -0.9138207 4.24673 -7.192389 5.4438667 1.9197465 -2.6136017 4.4888883 0.9415074 0.16588111 -8.55768 1.4324411 7.12627 2.4629464 2.6645544 1.8169453 7.43453 4.680675 -4.316633 -0.087323904 0.004747346 2.458063 1.4203694 -3.8045745 -5.524044 3.5905533 -4.1188483 -0.31936347 -2.9785602 -0.5386097 -6.969811 4.211572 3.2032242 -1.5321492 3.5722227 3.987156 4.285315 -4.1464143 -2.411529 1.4203377 -3.5680726 -2.8834453 -6.78932 -0.17123446 8.307618 1.6901517 -3.1325743 -2.2373848 -1.1521413 4.270278 0.5864318 0.05433174 -1.929991 -2.9541183 0.1422944 4.570661 -1.6936388 1.7324529 -2.9838955 2.4116766 -4.7333937 0.3410802 4.7014465 -1.3449796 -4.212306 1.1454327 1.4165865 1.7987434 6.475713 4.2385535 2.1889122 -4.9703875 2.411385 0.79078555 6.0137496 -0.44104627 2.17678 2.966624 3.4299717 1.185327 3.887538 5.6068053 2.379371 1.3966944 3.0469477 -1.3849162 2.1238441 4.023501 1.7415178 -0.64822114 -4.168957 -4.421183 1.4356583 1.6424392 0.05505185 -0.70217824 1.3260263 1.8062053 3.2181554 -4.3586063 -1.3355225 0.7343347 -2.1102467 -5.213126 -2.8271668 0.3879968 0.0659115 3.573994 0.88316226 0.26875675 3.1714058 -1.0839281 1.5090088 1.7807963 2.436425 0.33239776 -1.9156821 -6.1986504 -3.8712864 -0.5306044 -3.2123184 1.0828915 -2.5479481 -1.26719 -1.0294973 2.015992 -2.2223892 -4.0499434 1.6624453 1.2255034 -1.7991211 3.2167175 1.5625682 5.4998255 2.5555856 -3.0677 0.6897752 1.9927902 -6.0996785 1.4907937 -3.7376056 -0.23999184 -3.9302533 -2.1617472 2.7837641 -0.98890674 3.326953 -1.2817849 -0.7877487 -1.4843415 -3.193071 5.2541666 4.628167 -0.7817346 0.5149337 2.2517848 -0.92392886 -4.489359 -7.7885227 -3.0052392 -2.0823417 2.1857276 0.7704385 -5.2343564 -9.001685 -0.85259944 5.972398 2.9514682 1.4715736 -2.2176425 10.122004 1.1023147 -3.0963736 -9.166684 0.5332871 -2.7832837 1.1956366 4.4400473	1beta-hydroxy-6,7alpha-dihydroxyeudesm-4(15)-ene is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries hydroxy substituents at position 1, 6 and 7 and a double bond between C-4 and C-14. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid, a secondary alcohol and a tertiary alcohol.
126456500	3.646382 7.8410087 0.15175405 -2.429177 -2.300861 -15.165524 -3.3507636 0.43045527 5.85302 6.029982 4.8598604 -6.889225 -4.3755407 12.220495 4.344182 -0.1401507 8.311203 -3.9034972 -16.902529 10.220262 -7.9606714 -11.82781 -8.897758 -5.952671 -8.010653 4.1467495 1.3171899 12.644121 0.7686893 -4.9030814 1.0391495 0.041668326 3.3145735 8.56451 13.529238 -0.71233463 -1.178387 7.011101 -1.0508657 0.01171419 -10.941235 3.7130375 5.44045 -1.692083 -0.114744455 -2.690164 3.8764222 -0.8463368 -2.6862988 12.943917 7.645233 -4.933177 7.117126 0.18064235 8.152321 5.2062426 -4.5734577 5.895277 -4.366132 1.024633 3.0878353 -5.3457303 -3.4565985 7.861041 -4.6884356 -1.847168 2.455349 5.3816795 0.41860104 -5.8469114 -1.3811625 5.5686035 -6.031345 1.0967288 1.856492 -8.338279 -12.874064 12.425087 4.942819 5.950254 -4.8497033 -7.6635494 -2.8498304 4.3580966 3.1558454 -6.476845 5.798234 -1.8502587 11.608172 -5.119142 2.1539443 -4.462387 -4.5938606 3.1151035 -2.554759 0.38226065 3.4275503 1.5396397 -4.2674727 -4.33972 5.20266 -9.379611 -13.175436 -0.52959156 10.72977 4.9756775 -5.50313 -7.3398485 -2.5131876 6.061268 -8.822144 2.4605503 6.307959 -1.5672506 14.022595 -9.964264 0.4004845 1.5443109 8.808627 8.89852 7.0259075 1.9230676 -9.243663 -5.553935 9.932661 -17.142239 13.65931 8.0795965 -9.4304085 7.6104035 2.0309207 2.7882128 -13.172715 7.1658063 17.390146 6.8932214 6.372965 -1.1389575 10.772105 11.610547 -7.0729685 0.18668404 2.6997597 5.3572383 12.659496 -6.3678436 -6.934768 9.062076 -9.008353 3.0179439 5.2670603 0.10731218 -10.478458 1.1149238 1.5426251 2.6603074 13.906574 4.6091084 9.770913 -7.275674 -13.776447 1.4098577 -7.5443697 -2.695468 -2.4269052 -4.673183 20.987331 5.760376 -8.386463 -3.6462264 1.9735906 5.6518383 6.123106 -0.46289873 -1.6635658 -1.7272865 4.6261635 9.135087 -3.1086648 3.6349673 -2.8048313 3.67032 -12.042274 -1.1821357 4.3984785 -3.9818544 -0.90240645 -4.8617883 1.1812853 1.6493748 9.178751 4.752996 3.784418 0.7255123 -1.9832048 4.171034 5.777783 -0.2879582 0.88554347 2.224316 4.632553 -2.9700418 6.6815395 10.370454 5.845165 3.0943267 0.73514223 0.4944174 2.457293 8.414778 0.44629025 0.5210851 -6.4710746 -4.2992554 1.4293071 5.7627993 -1.0909437 -1.9432725 0.28604302 -3.2961352 3.3135226 -9.560763 -4.855179 3.6157224 -2.6508396 -9.826224 -3.676714 -0.15203752 2.2042882 1.5429473 2.0264559 4.3323207 5.378195 0.81644046 -1.6420766 3.0939796 6.082158 1.0576508 -5.1567125 -6.5441904 -4.7295556 -5.688579 -5.8444138 1.8502953 0.8623102 -1.4626832 2.3922553 0.55568886 -2.9669623 -4.766367 3.6794105 5.228645 -3.7701058 5.3365784 2.1378105 8.875239 4.6590557 -12.099228 -1.7009257 1.2988263 -7.484951 -2.0266387 -2.6318839 1.003489 -7.31852 -4.9190474 2.644744 0.3711104 7.526363 1.4531116 -0.09486057 -0.81999975 -0.3011361 8.65884 14.657399 2.8696682 1.5095694 -2.4881167 0.22346139 -1.2233093 -6.683632 -9.045974 -0.9154749 2.1798491 5.291877 -10.768986 -7.594149 -4.5144753 12.021323 4.0916405 2.4071007 -4.146186 16.491037 -0.41286522 0.07957928 -13.717341 0.9378209 -6.0445476 6.2974234 5.5116043	Estriol 16-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of estriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of an estriol 16-O-(beta-D-glucuronide).
92136196	-12.393282 25.110193 14.886525 -3.4778974 2.782299 -74.01483 9.436545 -1.0517642 44.341454 17.65718 0.07430002 -17.865885 -34.367603 19.420774 19.22925 -12.052071 19.516861 -34.478115 -87.14287 42.48512 -21.740135 -57.56017 -43.364944 -19.724808 -32.28334 7.350127 12.272797 23.811327 5.218031 -24.176298 9.628397 -8.496962 11.442996 33.48237 61.519135 1.9170945 -19.669882 39.624546 10.6507435 1.2854472 -39.426327 17.438236 -6.763513 4.208519 -12.3637905 -0.57378805 -3.646098 27.872019 -4.7969384 79.37215 28.411407 -12.202358 38.87946 8.808692 58.956158 -0.83455074 -13.918362 38.065407 -14.288384 -9.845586 18.059435 -27.093668 5.521416 20.310457 -25.050592 1.55148 19.034117 13.793373 -1.4851031 -27.021212 3.2430825 17.552992 -42.23277 15.70861 -1.7030996 -25.012594 -66.62725 40.88177 -2.2507129 9.405248 -38.534073 -27.803444 -21.932594 11.874408 23.006521 -10.513389 33.528458 11.067624 32.152622 -12.146273 -5.6754837 1.0868489 -0.7953665 16.965782 -8.699113 -18.149097 33.89786 9.854372 -0.31144148 -13.841421 37.655903 -2.7487197 -52.69597 -3.0015075 31.907185 14.31753 -7.025341 3.106161 6.7099853 22.315596 -28.824497 23.027409 11.859943 -6.566799 54.81152 -35.908245 -15.945867 21.584398 38.295597 31.497255 34.573803 13.337222 -42.168625 -13.845132 27.95824 -73.82346 63.591576 31.4854 -45.38912 31.991516 1.2697369 18.065544 -49.9916 65.755325 78.89931 16.192074 17.741957 -13.325745 62.699863 52.139122 -30.576815 -1.8270968 13.006159 19.050587 84.24329 -33.158577 -28.087431 63.43621 -47.982487 7.6390624 31.429234 16.236095 -37.040867 16.565393 1.6411902 20.278135 69.43965 39.558304 76.844 -16.072182 -72.08292 2.1081398 -35.636047 -2.905476 23.376984 -11.003516 104.07829 30.733444 -44.529224 0.6961685 30.1109 42.160206 32.698677 -8.268075 -12.563717 -0.034700602 53.591873 51.435333 -13.310409 -10.412753 -38.974396 9.05669 -36.767616 2.4573627 4.658211 -12.518207 9.147029 -29.687359 14.211696 -2.56669 26.240345 19.741133 10.33801 24.807789 3.116797 27.250723 7.526673 4.0359397 8.837674 9.889863 0.94701606 -7.6879606 20.38947 51.953667 19.045153 -4.4614615 -6.749245 2.5216217 -2.4689174 29.929157 7.090922 -11.133031 -27.29578 -15.052138 -18.710785 33.047623 -10.318523 -0.73194796 19.284472 -20.841202 -7.924917 0.709582 -5.446894 36.461132 -16.826145 -34.400818 -36.649063 14.545712 14.880107 21.888504 -1.6531045 9.594976 7.926865 3.348114 -7.3549747 7.0629425 39.35341 -3.97286 -53.717766 -23.696594 -9.465783 -2.593821 0.12956011 -12.479394 30.75488 8.330521 6.749685 -27.09319 -11.283129 -6.6628704 13.700369 12.979813 -22.815334 20.678925 22.138933 30.562754 1.0769973 -55.040527 -23.35365 12.984712 -24.642744 -26.373781 9.233629 -6.812392 8.224607 -15.959758 25.858538 24.058197 40.249447 -10.723276 4.215578 2.1556242 7.0558753 5.2959547 57.44853 51.89333 -7.7581263 -25.75492 29.098421 25.860928 -0.4397152 -8.84602 10.2504835 2.1748855 37.939373 -34.689167 -20.961 -13.071253 45.94085 11.912483 23.512089 -24.137266 65.87483 -6.7825336 17.624537 -58.875893 -11.14531 -13.290046 32.91176 15.447734	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc is a branched amino nonasaccharide consisting of an alpha-D-galactosamine residue to which are attached (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl tetrasaccharide branches. It is an amino nonasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
7424	-1.6771793 1.0183612 -0.9659906 -1.7924118 -0.014711276 -5.3772683 -1.5919213 1.9259442 -0.8479658 0.72750074 2.6375992 -4.114511 0.6432694 3.7383013 3.8567808 0.24719855 2.5423052 0.00700368 -5.061322 2.878392 -1.8559284 -4.216131 0.7359062 -4.207936 1.4487082 0.09037638 -0.2924039 2.9136171 -1.9596351 -2.0887287 -0.8241768 -1.490157 2.0165367 3.0342085 -0.52487814 2.6848695 0.69551843 1.279353 0.50532097 0.036122754 -2.064904 1.5110056 0.10652653 -3.3349552 0.5502888 -0.39221308 3.4782772 -1.0272232 0.28496498 4.376797 3.251498 -0.06848247 0.9340003 2.078674 -0.19915614 1.1387453 -3.7808323 -1.8045943 -0.6018467 -0.49570462 -1.5027941 -2.196783 -0.012631707 0.5692849 -0.9072086 -0.6674808 0.86088693 0.28183407 -1.197345 2.1546707 2.9506893 1.0812442 -0.89646804 0.23450345 -2.2477992 -2.9289265 -3.737256 3.7477865 3.452598 3.137639 1.1010387 -2.51659 -0.64154667 0.14694066 0.65983593 -1.0516983 -0.50624084 -0.68158656 4.21711 -0.9549209 -0.5416875 -2.9498506 -0.5784676 0.86074203 0.8936592 0.10171568 1.0182623 -0.27649358 -4.148598 -0.26596117 0.035911337 -3.392219 -3.9064453 -1.2093816 2.1566272 0.15464242 -1.288357 -1.9888108 0.5631882 -0.34330398 -1.3129113 -1.476818 -0.926392 -0.4115327 3.0955317 -2.3326647 1.6913415 -0.25658357 0.87960756 3.9119039 1.5819635 -0.51203895 -2.1598454 -1.8511624 3.8426647 -2.3666794 2.472022 3.682611 -1.4665014 0.45069194 1.30613 1.1676279 -4.6153045 -0.8494363 4.7558146 2.8336644 -1.0042896 -1.5376284 3.6264975 3.434096 -2.1010056 -0.72866815 -1.3307323 1.7514253 5.370611 -4.7417307 -1.3010695 0.16105539 -3.083819 1.4910877 4.02375 -1.8998864 -6.43975 1.1745399 -0.571322 1.7914089 3.9769647 0.20811504 0.4835992 -3.8070822 -1.7138414 -0.82192737 -0.23427649 -1.3684617 3.2924724 -2.4461157 5.568143 1.5239925 -1.6963763 -2.7075856 -0.048264496 0.27146515 3.7005622 -0.7529055 1.1189882 -0.80177975 2.6755986 1.7143106 -1.9610924 1.3054564 2.7251956 -1.0951256 -5.078073 -0.9199051 2.3253357 -0.5293017 -3.2517145 1.0282079 -0.5702416 1.9402076 3.6038613 -0.60251075 0.669174 0.6039499 -4.083781 -0.6298495 3.0905025 -0.8343431 -0.7513398 -1.8876767 -0.15572849 -3.6382618 1.1292171 1.9491581 -1.7384354 -0.8543955 0.8969535 -1.2645754 2.473445 2.0961552 -0.07622461 3.3759882 0.070901126 -0.9706326 3.2497768 -0.18295443 -1.5013255 0.9729699 0.885159 -1.8711305 0.61735356 -2.2813215 -4.056163 -0.49832323 -3.429955 -0.30280316 1.71773 -0.118404776 -0.626006 -2.2708328 1.6962494 5.0040445 0.58310515 -1.5388006 -1.6539698 0.45189196 -1.3174624 0.88214093 0.28970724 -1.761583 0.34262356 -1.3309898 -2.146257 0.91629124 0.14038882 -2.237011 1.574395 0.06590082 -1.6720804 0.5661108 2.133771 3.6334605 0.4499418 0.8183906 -2.067351 -0.37515402 1.7549975 -2.0950344 0.5020456 -3.0199971 -0.40538886 -2.7857761 -2.9164042 1.5865268 -4.5538006 -0.6176464 0.6210017 0.431521 0.35087436 1.4265943 0.5833222 -0.8030963 0.42952842 6.196809 4.3413763 -1.4655702 1.131994 2.4071295 0.007535547 -0.2049489 -3.3996434 -2.2765155 -0.8865659 2.2660172 3.0838892 -2.7344096 1.830418 -0.103586175 2.806733 0.47452912 1.6721038 -0.18224663 2.8653085 -1.0468545 0.18567431 -3.1905513 1.8043094 -2.4032855 2.1123424 2.2778249	3,5-dihydroxybenzoic acid is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 5. It has a role as a metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from a benzoic acid.
102831	-3.2022657 4.0740128 -5.097411 -0.14775269 0.259686 -9.012819 -5.418028 2.9390116 -0.52882665 3.0506725 4.0862584 -7.1851816 -1.4403502 4.8919435 2.693459 -2.5105367 1.2708006 0.5550423 -9.411471 4.7431803 -5.4342494 -3.1443405 -1.3330191 -4.8164854 0.5597414 -1.7328479 -0.64628357 4.091327 -5.0581923 -4.1625214 -1.8448621 -1.0596397 2.5089676 6.741699 0.90827596 4.964377 -0.15361148 2.108262 -0.49441215 0.31454423 -2.5746708 2.7383883 3.0705354 0.15287355 -4.580042 -0.831432 6.459936 -2.6322818 -3.0383053 4.0694304 4.916338 1.8000739 3.9158452 3.6097987 -1.5275809 1.6976185 -5.0686607 -1.9948642 -3.796697 -2.54684 2.1916714 -1.0379486 -0.48583424 0.91418386 -5.259772 1.8464179 1.5661397 3.0889492 -1.4301131 3.80166 3.167357 0.43520403 -1.5872937 -0.7272302 -1.9518639 -3.8580236 -4.6494584 5.603582 7.739615 7.6591005 1.9144461 -5.2735324 0.5699598 3.001787 -0.8998519 -1.6626853 -1.1271147 1.7501628 6.220768 -2.935094 -1.5251632 -4.3325963 -1.9803395 2.6438282 -1.0411214 2.0138967 3.9587317 -2.8444312 -5.1144075 1.4918997 -3.216148 -1.7359829 -7.32229 0.5960002 4.577637 -0.7061882 -0.9062681 -2.2546082 0.003213495 2.8259215 -5.6327796 -1.6916922 -2.1118698 -4.031463 5.7738857 -2.0282907 3.888557 2.3872116 0.5697109 7.7606153 1.7940419 -2.152123 -6.794 -4.2866917 5.651075 -2.2552323 8.094108 2.6543734 -0.40752906 2.8420577 4.84247 0.76665056 -5.47512 3.8082857 6.9148746 0.8136243 2.669679 -2.976408 3.414065 4.9962244 -2.0194836 -1.8532505 0.09812254 1.6596583 10.417499 -2.0677617 -5.101338 6.0308166 -3.912141 0.016514901 8.3024845 -5.7962685 -5.3394337 -0.9692158 -1.6165578 -0.216256 5.7405334 -0.03562258 1.390631 -3.3168511 -1.2833238 -1.384038 -7.4954324 1.1112453 3.6468496 -5.3274326 10.935652 2.5331962 -4.8447905 -4.068069 2.2239676 -0.84511745 7.825701 -1.4432439 1.6404527 -0.4685572 5.8772836 3.6651936 -2.7066655 1.5301738 3.121075 1.3584169 -4.558574 -1.937452 3.052673 0.643427 -3.3070724 2.4073567 1.0102992 -0.695809 7.6806946 0.57549775 2.476141 0.87370443 -4.2604327 -0.96738786 3.3526578 -0.28789717 -0.61115515 -1.382823 -1.8697717 -10.658998 2.3762674 4.7455683 1.3338665 3.5919425 2.0013275 -2.728378 5.817316 4.906356 -0.8742257 5.6027584 1.5607789 4.010548 4.529588 2.1421342 -1.2109753 0.7371485 -1.9704123 -3.4953086 -0.1773972 -7.7507753 -6.801095 0.5132467 -5.641457 -3.0747352 3.1794825 -1.6122706 1.7374899 -1.4762089 1.0393169 8.737302 1.021923 -0.020139098 -1.9012926 0.842177 0.8822626 0.65348023 -1.112978 -1.1923119 -0.28690022 -5.6127195 -4.3165393 1.4653624 -2.3446374 -2.9768167 5.9089217 -0.93556976 -4.255152 -0.004941929 3.6315908 5.9095826 2.7617905 0.50412095 -5.1030416 0.7993139 3.0523922 -4.620098 0.9306972 -4.1551223 -0.27419168 -3.6149244 -2.9960215 2.6171808 -4.9378676 -2.9654942 0.51171434 3.267837 0.61284703 4.3945055 2.3410857 -1.4666399 0.3888173 7.7058306 8.978077 -3.2136912 2.0742137 1.2211506 0.27924913 -1.6867822 -6.3613224 -5.1052227 -1.6563673 5.875718 5.906331 -5.683642 3.2830105 -0.021871135 5.065985 0.4345592 4.42673 -3.7750297 7.491339 -3.0904534 0.5286395 -4.9989247 1.8318585 1.0617968 3.0171356 3.4976356	1-(4-sulfophenyl)-3-carboxy-4-amino-5-oxopyrazole is a 4,5-dihydropyrazole having p-sulfophenyl-, carboxy-, amino- and oxo substituents at the 1-, 3-, 4- and 5-positions respectively. It is a member of pyrazoles, a monocarboxylic acid, a sulfonic acid and an amino acid. It derives from an antipyrine.
71581222	12.5777645 27.307013 8.566405 -16.042116 6.4028835 -28.872486 -11.166808 18.871656 -7.8218193 21.625332 31.668854 -22.293688 3.2743406 6.9657207 6.694331 -15.525033 8.146089 9.414796 -43.55816 12.226521 -22.98152 -18.732782 -16.413593 -30.376825 -22.301275 17.842173 5.6256566 30.727043 -15.049671 -21.177143 -0.042530783 -10.242097 -2.1439838 20.464687 34.508827 17.395647 0.36274344 34.619793 -1.9026572 13.828799 -11.886575 -16.31158 -6.2381444 -9.73382 -29.052893 3.651261 6.109201 2.8119946 -7.560597 13.916924 33.556667 6.7454486 23.588793 18.346209 22.912548 -15.80681 1.4738885 -1.840073 -7.7897534 -16.832659 4.939543 -25.987352 6.812476 30.108503 5.19618 0.09512729 8.105862 0.7407529 10.946005 -10.632365 4.15206 2.2266495 -23.094887 11.973038 -3.3242872 6.4460535 -19.818596 17.840755 10.718409 7.8122373 -15.018159 -9.972587 2.079849 21.21641 5.781013 -2.310448 12.632821 8.660366 30.946524 -20.174843 0.031286493 6.5445194 18.08059 -1.9146048 -9.842311 -2.0638325 14.09107 -0.45752913 10.318403 13.1011505 16.371119 12.648352 -17.34363 -1.5155303 -15.881868 6.121291 2.2121353 0.1838397 15.536654 32.75465 -24.511606 1.356737 -25.908072 -8.121048 14.814185 2.47873 -11.686133 8.976134 23.328493 26.058168 39.15529 -0.5372648 -24.046062 0.5936214 23.393707 -48.82262 39.00946 33.40509 -5.611566 33.61924 27.745998 -13.384913 -21.483582 21.326897 34.11811 -4.295063 15.51148 0.9858192 41.23574 17.518171 -6.8280907 -5.1753054 8.357617 22.36165 39.24353 -42.91339 -10.700923 41.135963 -33.144768 1.3226336 15.532363 -0.99250126 -33.640858 4.755651 -11.749394 8.687119 18.735374 33.12529 42.16705 -12.900454 -26.529774 9.921325 -24.038473 -18.780294 23.279806 -8.157719 28.486422 26.906605 -22.203745 8.46659 8.620252 22.127125 8.5894 -3.2679608 0.625093 -4.905586 39.98254 13.079501 -12.571206 -16.812778 2.1329947 3.9748316 -12.099628 -3.4221196 22.051172 4.776993 -7.4797463 -4.734787 10.985174 11.647851 16.001852 28.571817 0.49751434 -4.56742 -5.2199244 11.16173 7.901028 4.4449267 6.3648596 2.4541588 -12.557272 -9.208053 14.627255 17.262375 7.9203305 -6.8997645 3.855843 -8.35353 15.282573 9.163556 -4.5766134 5.152248 11.335199 -11.29509 2.8327281 5.4926558 -5.996581 -0.7703279 22.5831 -6.910022 -8.256831 4.4163833 -17.336823 11.558034 -41.32051 -3.8018415 -14.583359 -3.7735975 -7.479839 8.117869 2.990892 15.043973 -9.292894 -13.985805 4.640726 2.5167303 33.91949 -7.145034 -11.294441 -9.007603 3.997352 -4.444836 2.5016062 -10.923671 12.943625 7.1694174 2.7945468 -7.088442 -9.016136 16.696177 24.826767 8.101967 4.1010814 2.7959487 2.9617102 0.8255484 16.799082 -25.289228 -18.577217 -12.92646 4.340697 -14.876916 -6.8602524 -9.974431 12.071461 -2.9681587 12.264127 -4.974327 22.166357 -9.703913 -9.377517 1.9576074 13.855911 2.7437696 17.81695 24.041042 -3.586102 -13.155378 13.516736 -4.4861293 -6.8875318 -1.5209476 -14.8197775 1.0059834 24.458572 3.0164719 1.9021573 -12.516666 17.090021 6.596037 23.924314 4.028386 20.870481 -5.889615 11.097454 -19.523304 3.447878 9.592912 8.176301 11.306335	(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA.
91748330	1.0728016 3.507557 -2.4070058 -1.1844809 -0.93234426 -0.8851588 -4.4396605 1.412852 -1.9637924 1.8478853 4.329314 -3.634059 1.9655665 7.3009667 2.2022958 -1.9106835 2.744603 0.67619336 -5.1534414 2.4188645 -2.4122472 -1.2320224 -1.2748281 -2.3431017 -1.0623621 -0.20916232 -1.1411912 4.4849334 -1.3588696 -2.4288905 -0.14315253 0.08362702 2.0921726 2.3604164 2.3585732 2.4978948 1.375901 1.2442044 0.8684966 -0.7523064 -1.0185616 0.42450583 1.2759645 -2.7024827 -0.057555825 -0.7209497 3.961079 -2.927282 -0.45901275 0.68722194 3.627286 -0.91451347 1.5879705 2.5319555 -0.41317198 0.63750875 -2.1001565 -2.194501 -2.1891227 0.10853842 0.16611175 -0.9961648 -1.6056983 1.0394496 -0.3313564 0.7146081 -0.3495723 1.7971218 -0.49183562 -0.7486248 1.5535622 0.33908993 -1.4532497 -1.8437339 -0.27585903 -0.9140214 -2.9874659 4.863491 5.2805743 3.2596455 0.6361096 -2.520256 1.9182719 2.1435103 0.12703623 -1.0328543 0.092473 -1.7766106 5.0313854 -3.4134576 -1.0677205 -2.4128032 0.34026912 -0.78182226 -0.9350097 1.5171564 -0.18514903 -0.17361581 -2.2535853 0.059790567 -0.14114614 -4.872793 -3.3663495 -1.3650433 2.5788264 1.1707128 0.523992 -2.1692548 1.2048378 1.0867342 -2.2156696 -0.054074943 -1.847955 -2.1743486 2.888783 -1.650691 0.46654835 -0.6361252 1.796038 3.8989954 1.8347025 -0.3432843 -1.8910925 -1.7266635 4.622224 -4.9324517 3.931298 1.8102124 -0.52463466 2.8856776 2.0718067 0.07619472 -4.986232 0.47585517 4.758624 1.788032 0.5372752 -1.7611262 2.2313318 4.6005616 -0.6104694 -0.98080665 -0.21079478 3.1549118 3.3709714 -2.2526817 -1.5981894 2.4516592 -3.0379753 -0.64688206 1.6811725 -2.173827 -6.778539 0.87373465 -0.851547 -1.9912345 1.2775401 1.136174 0.4293171 -3.872658 -0.48179752 0.690413 -2.63736 -1.0184693 3.2339592 -1.156339 3.6819227 2.7279105 -0.28467447 -1.1306107 -0.5263673 0.43551552 2.4893055 -0.727139 0.7282733 -0.21921563 1.2365546 -0.098300904 0.06657948 2.771329 2.5646992 -0.42018402 -2.9305801 -1.9459429 1.5271418 -1.0896378 -4.452829 1.8022888 -0.32087994 -0.22935154 4.1320744 0.41210926 0.27790663 -1.3458622 -2.1303906 -0.557589 1.3918561 -1.9659331 0.23522337 0.02913057 1.5664078 -3.372141 0.65011746 1.7945924 0.38131616 1.4203119 0.5315972 -3.1636734 3.1549296 1.3027633 -0.6116051 4.3104787 2.5789008 1.0856459 3.1334116 0.5566119 0.8097123 1.5260422 -1.1810977 -1.0196136 1.577568 -4.9966545 -3.1993008 -1.4804567 -2.9459255 -0.49236256 4.4706173 -3.4083877 1.8404137 -2.7747967 1.1504738 4.1773677 3.535415 -2.132853 -0.40047404 -0.55009615 -1.3019315 0.68087184 0.6723709 -1.8090619 0.2119368 -4.6809916 -3.7927737 0.057954565 -1.5285459 -0.83383936 3.114876 1.0678616 -2.139821 0.6689007 0.79757625 3.3006992 3.3858573 0.13725132 -1.6879995 0.31367803 3.2110596 -2.1419666 -0.29174712 -4.9999824 -1.1506906 -1.316393 -3.4722545 1.9199029 -5.9256325 -0.43662274 -0.49499598 0.5129379 0.7947353 3.1530037 0.55886996 -0.57766074 0.85185647 4.4205027 3.0935733 -3.3318348 2.5170135 3.3789117 -0.102077216 -1.7192988 -5.5880556 -2.5403318 -2.6880221 4.2239113 1.6385906 -2.1762295 -0.29734537 -0.19372594 2.8653586 0.9079997 0.16716145 0.46385723 3.0816276 -0.8891768 1.4308367 -1.749107 1.3304932 0.64096415 -0.62233543 1.4185839	3,4-dihydro-4-[(5-methyl-2-furanyl)methylene]-2H-pyrrole is a member of the class of pyrrolines that is 1-pyrroline carrying a 5-methyl-2-furanyl)methylene at position 3. It has a role as a mouse metabolite and a rat metabolite. It is a member of furans, an olefinic compound and a pyrroline.
9547090	5.611677 12.511741 3.2605696 -12.354937 4.022115 -13.033237 -4.3934846 12.388442 -7.396705 5.600886 12.142042 -15.493085 2.665028 -6.373027 -4.3203244 -7.7285147 -1.90656 10.209308 -20.394207 1.7013475 -11.8986225 -7.9205313 -0.8010922 -22.53499 -6.6222377 12.261742 -0.27758437 14.6426935 -12.093853 -11.955168 1.6267436 -8.380045 -1.748849 11.783089 13.518069 10.471517 -8.716085 25.844995 -2.536251 12.547776 -6.889725 -12.26525 -3.3136191 -8.0440035 -20.653128 -0.30829042 -3.7326589 6.7710752 -2.3605666 11.640177 15.791184 6.7764945 9.225707 10.873423 11.541098 -12.814492 2.9028924 -3.253639 -1.9751341 -7.1720166 -3.9670093 -20.41512 5.420339 25.110884 7.1854973 2.917055 1.1645985 -2.492804 9.172398 -0.35651612 -0.117927074 0.041960865 -12.209278 11.438172 -4.9248447 0.9226037 -5.6403074 11.706775 2.400632 6.0974913 -13.158284 -4.8516607 -0.23662414 12.163595 4.2041836 -1.4238882 8.278653 9.260439 22.790735 -11.492256 3.610088 10.284895 10.000291 -0.5864301 -0.7347615 -0.65955776 7.644204 -3.2679622 11.016903 12.5102215 12.487683 9.6727705 -9.918698 -2.487729 -17.598274 6.2337294 4.214944 0.46711528 4.942986 17.707499 -8.160623 6.8902397 -15.793364 -1.8678405 3.9429836 0.16917273 -3.189189 6.2036448 12.268028 15.4334345 20.3408 6.1063375 -17.289204 -2.2685032 8.232181 -26.792927 17.214174 21.738544 3.4643497 12.76074 21.673376 -10.035266 -9.6283 11.030818 17.200142 -3.6067338 8.275028 6.8930984 27.275732 1.1347302 -11.43252 1.0742538 -1.0739866 9.334478 24.374893 -29.124428 -9.042656 23.407877 -16.319971 4.2748327 8.988612 1.214002 -14.787498 4.4911704 -9.75251 9.137783 15.078698 22.45122 28.418966 -3.1935713 -20.466402 3.0150604 -13.544405 -13.836423 13.446195 -1.6746601 17.320663 17.091194 -11.524747 12.638516 9.795287 17.14302 -0.876314 1.0762047 -5.5835156 -2.9056382 29.90976 10.707039 -21.151516 -24.061968 3.17627 1.1435759 -10.848698 2.7162533 14.779552 9.720746 -2.6852925 1.0002967 10.462474 14.706828 6.259822 25.236183 -2.0214999 -3.1062622 -2.2561042 2.3641438 3.530107 12.434648 6.6150527 1.5862614 -17.33757 -3.169887 7.740586 9.025508 4.521968 -11.289842 2.9507425 1.2506675 1.6828195 5.318113 -7.159799 -2.4217298 8.229533 -14.729017 0.06456603 0.62226945 -13.417623 -1.7833108 21.04985 -4.995505 -8.097182 10.025297 -11.564132 10.686796 -34.643677 2.7615051 -11.2956505 2.1318214 -12.833876 12.989887 2.0557559 7.7619233 -12.357912 -10.728596 1.8476546 2.2282543 23.55913 -0.103288256 -9.075504 0.691475 -0.061957538 -4.040703 6.3499537 -5.5275826 7.4033637 2.858231 3.5415068 -5.437703 -6.0928316 12.811676 11.726399 -1.03618 -2.7089088 1.6913755 2.1580327 -3.0567691 10.768409 -17.604958 -10.656741 -5.9625893 3.2979934 -11.762231 0.29393044 -8.890065 13.337788 -2.0868275 2.072273 -10.60829 14.027579 -8.230791 -9.739114 -4.882675 5.850681 2.8553047 6.337343 21.91465 -8.807006 -12.7823925 12.296813 -6.2773905 -7.727454 -4.7036366 -6.972508 -4.000859 17.257683 4.603658 4.970897 -3.9755485 11.846456 7.0726647 18.4863 1.6531669 13.294974 -2.870786 7.464158 -14.924252 7.2455297 -0.41314226 9.225299 11.71977	1,2-dihexadecanoyl-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at both positions 1 and 2 are specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine(1-).
44472451	0.97723323 12.1929035 3.4720159 -5.3709073 -8.118128 -14.836532 -2.006952 -0.92715013 6.7186193 4.8245597 4.451721 -3.057789 -5.175914 6.3516736 1.2033938 2.1967936 10.765698 -3.188366 -20.457209 12.379716 -4.942095 -15.617588 -10.828672 -6.288723 -7.44812 1.9913299 4.3396254 10.384948 0.31894118 -5.862005 3.9002235 -7.452396 -1.4373806 9.424217 14.709176 1.9832001 -4.458162 12.626798 -1.9257556 0.16878314 -10.144696 6.068192 5.0205774 -2.5785053 -2.909561 -2.6470437 -2.1302934 5.513571 -7.159998 14.468067 9.476736 -3.137454 7.489669 4.3001595 6.381946 5.7866473 -1.1785775 13.005905 -2.423563 -2.399046 6.2604065 -8.045682 0.745804 16.654999 -5.10718 -4.333366 7.5230665 1.4165784 4.276616 -5.7777133 0.041166604 4.2798095 -10.218185 2.2274716 1.7279847 -2.1568615 -11.788683 13.420704 3.0165036 7.9243736 -9.595355 -8.096706 -2.4897964 5.2177234 6.5992284 -6.1272764 4.813508 2.809147 11.789946 -1.6377909 0.10762438 -0.22234309 -0.33646345 4.5939593 -1.4912835 4.5284142 6.8565073 -0.93548495 -2.8408983 -3.7640216 10.267537 -3.7928646 -12.011997 -4.3505564 4.195837 3.4333599 -3.3090613 -0.66104615 0.4572029 7.524907 -5.8094244 0.68582016 -0.22782254 -0.5432283 13.3508835 -6.86169 -7.2577224 4.01058 9.71512 5.5042477 5.1091733 3.773142 -11.7410555 -4.3499794 8.743535 -16.3036 9.577207 10.894877 -9.186604 6.95891 -0.36947763 3.3499858 -17.344477 11.825354 20.185177 0.12603468 2.047473 -0.41648543 19.775946 10.98464 -6.5237765 -1.6604396 1.2310213 5.54874 16.663322 -14.2036085 -7.214861 14.343065 -8.197918 1.9960594 0.66485405 7.556678 -12.600904 4.518392 5.4387136 6.6996922 15.821588 13.820123 16.366219 -6.0949116 -14.77258 -1.9079477 -7.7125154 -2.2911763 0.8662867 -2.4845493 22.418573 4.7606387 -10.824541 2.2000332 6.112845 8.119425 7.0125747 -5.4273787 -3.5201466 2.7322001 18.960388 13.209079 -4.197896 -0.55492413 -5.983337 -2.1990707 -10.632913 4.7161713 6.1538568 0.47920987 -2.2689679 -2.6169522 6.1698937 1.5503631 10.237783 8.486511 4.2129765 0.53706795 2.1139438 7.277039 10.748853 2.2919705 5.5804095 0.89778364 -1.8959426 3.990067 7.054835 10.908141 5.4381332 -2.1438894 2.5054367 -3.801434 1.8275831 7.202163 4.9776626 -0.052629203 -6.9194326 -4.133415 1.0492027 3.9462123 -3.0972197 -2.7774007 9.153716 -0.8163949 1.6493948 3.4449756 -3.1515217 12.857414 -13.063726 -5.755021 -6.8808928 7.309316 -0.9028493 5.60417 3.1793175 3.8952882 2.7408118 -3.4454784 2.7606997 -2.0026674 8.721575 2.3715687 -14.079162 -11.9318285 0.70409876 -0.27023807 -1.9590712 -2.1996489 7.681999 -1.8207891 -1.9092194 -3.0390613 -4.5508823 -0.02982463 6.168172 3.6614654 -3.9763982 4.190373 6.586069 4.8805103 3.542748 -12.411256 -3.3568234 2.0923076 -7.114372 -5.9984207 2.4256275 -1.280975 2.2142735 -3.8825614 7.2423434 1.6089408 8.719385 -5.176731 -0.053504646 2.7540214 -2.3794687 3.1093147 13.518584 12.806905 -1.3140384 -2.8946211 3.7004108 2.5166993 -4.9828634 -0.7390262 -2.3728502 2.2281525 8.303041 -6.6893015 -7.6759706 -2.6186576 10.659624 0.86031795 8.177211 -9.932352 22.054161 -2.8782966 0.39242792 -16.053978 -2.4482086 -5.978004 8.656191 9.649216	Alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre and with the carboxy group of the residue at the non-reducing end methyl-esterified. It is a disaccharide derivative, a glycoside, a methyl ester and a dicarboxylic acid monoester. It is a conjugate acid of an alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll(1-).
135397931	1.1015944 1.4475859 0.6362393 -3.8861222 -1.8286536 -3.793354 0.17995133 2.3977075 -1.0745385 1.5547397 2.4007375 -0.83063006 0.738046 -4.049502 -1.0244583 -3.2362401 0.19098547 -1.094083 -1.5477266 2.3678358 -3.2182813 -3.6857765 -2.210812 -3.5420766 -1.1594852 0.034299284 3.639073 1.3265647 -2.0421658 -3.2131534 -1.6353735 -2.9626088 0.7435302 3.257176 1.0443344 2.269312 0.23764986 2.279445 1.3558755 5.1895866 -2.0966086 0.9994105 0.5286023 0.56579053 -1.3333697 0.25123742 0.74973315 -0.5904562 -2.831834 1.051759 4.3726506 0.70230216 1.9530857 3.0840693 2.9656198 0.84461695 1.8255394 0.2663471 -0.6831992 -0.014757991 1.6486118 -0.34677577 0.44023505 -0.090620056 -2.855611 2.9350677 2.58884 0.5276115 0.81951225 0.60733074 1.7694752 2.262967 -4.789027 -1.3116204 -3.7802074 -0.9589141 -3.4738293 -1.8846495 0.49612784 2.5714576 -2.6878426 -3.5198386 -1.9873679 1.4978161 2.1676726 -1.9380735 -2.1253977 2.856529 0.12067434 1.639541 -1.5882359 1.2172722 -2.146407 4.107702 -1.7948751 0.21483582 2.8538382 -1.6213077 -2.6460397 -0.15550987 2.4845564 -1.1374103 -2.2792323 -1.9176015 -1.2467974 -1.4797671 -1.7989388 -2.62184 -0.58802825 2.1185763 -1.5013767 -1.1283834 -1.8609563 0.954821 1.214896 -0.4667399 1.6017803 0.9568467 0.5418984 1.7734505 1.9793092 -3.126278 -1.0241138 -1.5549763 1.1797163 -1.2837574 4.644441 2.1609008 -0.050957873 1.1539451 2.535484 0.19638757 -3.7186582 3.569083 2.0171046 0.51534116 0.08705705 -1.5064229 4.9258523 0.93419564 0.3916407 -1.50807 -0.6707969 2.2808309 3.3027835 -4.0761557 -0.39173648 2.4355972 -0.76118326 0.19344206 0.14805666 -0.04048162 -0.86019903 -0.6808014 1.5345471 -1.1199436 2.8597372 -0.009441316 1.188143 -0.7110153 -4.620579 -0.052989963 -1.3850418 -1.3858738 0.8105151 -4.799532 4.034066 2.2875683 -3.5930724 -0.55582887 -0.89910394 0.5014256 2.087007 0.6834881 0.82596177 -1.8046081 2.5991418 3.4934063 0.22222602 -2.9356723 3.0757186 0.121822745 -1.3249594 1.9677651 0.14290224 -0.121741116 -2.8051524 1.3852191 0.387482 1.4429884 4.3126893 1.6718991 1.2548274 -0.44864625 -2.9498851 -0.4143371 2.631624 0.672513 0.59811646 -1.4824871 -4.0636168 -1.8508353 1.1994971 4.342133 -2.3956766 -0.7905232 2.558453 2.0275722 2.4824226 3.1604521 -0.56890553 0.17808285 -0.059311345 0.14078212 3.3498943 0.65290886 -3.9714148 -1.5349022 0.8771979 2.0663655 0.8886833 1.6162336 -3.9535918 1.0525092 -3.0998075 0.30230358 1.702996 0.80009633 -2.145214 1.1402425 -0.9474462 2.402415 -2.9517188 -1.4725635 1.3159995 1.779718 1.3155532 -1.6312836 -0.16866109 0.3325526 3.3103478 0.48550212 -0.70997924 -1.6876856 0.35023296 -2.134915 1.1077803 1.389648 -1.5381688 0.011772843 2.9415445 1.558521 0.10858838 0.9054191 -2.6100821 1.0831008 2.7327194 -1.392734 2.3145137 -1.5486082 0.96829474 -2.5119207 0.30638155 -0.7475964 -0.59925246 0.5426233 0.25710395 2.5926285 2.4589977 -1.6669798 -0.23597047 1.1673139 4.4367995 4.0412245 2.1417882 -2.8049626 0.921728 0.72431105 -1.3661903 0.8191974 -2.8739243 -0.10139661 -0.40530568 -0.30121922 1.6526735 -0.92032564 1.2974136 -0.09566888 0.33248052 -1.5844 6.6434336 -0.831392 1.6419696 -1.3531247 -0.7784508 -3.5056193 -0.31980556 0.72993183 2.8489544 1.0498937	1,3-dicarboxyurea(2-) is an organic anion resulting from the deprotonation of both of the carboxy groups of 1,3-dicarboxyurea. The major species at pH 7.3. It is a conjugate base of a 1,3-dicarboxyurea.
132282057	1.6748865 6.844775 -4.373066 -2.7472606 -6.2513638 -5.8292055 -6.838216 0.58739483 4.6525626 4.4805775 6.2068405 -6.4600716 -4.051849 13.198124 0.5400355 -0.5859588 10.299918 -0.024220314 -10.192223 5.150226 -3.1822813 -9.51462 -10.791715 0.43533444 -5.744149 -2.4864004 -0.52961093 11.097011 -0.4271825 -5.6958494 3.7016256 -3.6199381 -0.17797852 6.7640405 8.801332 1.1293344 0.6831779 4.157344 -6.471363 -2.4923742 -4.6845675 4.623641 8.623588 -3.4294498 -1.5330285 -4.2313633 3.2072046 -3.369327 -1.0581505 2.2868407 7.7349205 -4.5585737 4.6458354 0.40104672 -0.9162829 6.5708404 -3.289301 2.9312878 -3.2374065 -1.4117346 6.466482 -5.1920323 -4.4925656 12.204025 -3.3049564 -1.8875443 5.2632275 6.0173874 -0.5353353 2.0853827 -4.4072647 -1.1301554 -4.3247232 -0.5861021 3.7668388 -3.160494 -2.3690891 11.729799 6.901858 7.814954 -2.914893 -2.2870617 2.3363261 8.2007 1.005545 -7.24754 4.740445 -4.7612824 13.997448 -7.76234 -0.72529995 -1.5257818 -3.2618022 -0.6700524 -6.8934793 7.043963 -0.11647936 3.6675913 -3.8060708 -0.35184065 1.5285476 -9.707117 -9.756311 -0.3401307 8.00127 4.089836 -2.548491 -4.705051 -5.161795 5.3800883 -4.950013 0.5461391 1.118382 -2.9070039 11.144897 -4.2360907 -2.0719175 -0.6761689 6.3873076 6.901992 0.89064956 1.4449692 -4.912574 1.8133422 6.575309 -10.16437 9.696051 5.214283 -2.7056117 7.5846753 3.0132751 2.0035796 -11.322537 3.6861134 14.514408 3.6260884 5.5666533 3.0828476 6.8124537 8.591386 -1.6026212 -1.024682 -1.7702644 2.985514 3.177652 -5.1107335 -6.5488653 5.674113 -5.9384127 -2.8249326 0.20836587 -2.2316284 -11.6401205 3.4755485 0.70752 -2.5076814 5.858122 3.3062685 2.9670455 -5.382806 -4.345566 1.7843821 -6.672629 -3.3947034 -3.2763038 -3.6425653 14.552065 3.714199 -8.118327 -6.5274377 -0.08250939 5.5017643 5.7379065 -1.1579881 -4.837372 -2.2910314 1.225511 6.7380967 -2.2869093 4.4866495 -3.3350432 1.9740703 -10.079528 -2.4648936 3.1054792 -2.0498478 -4.534211 6.235224 1.8693349 1.0860649 6.3349347 2.9886165 2.3556428 -2.1629376 2.2329564 -0.05281833 6.687268 -1.8808508 1.0071598 4.950674 3.5419858 -2.5517385 1.2878287 8.450805 4.648902 5.188992 4.565569 -3.4687374 4.7184396 5.1608996 4.314663 -1.1916864 -1.4207215 -3.5962706 1.7131282 2.6491323 1.9782983 -1.1524543 -4.2958417 1.5602975 4.228109 -8.61357 -2.3244212 -1.6376699 -3.2360673 -6.8487763 -0.21064617 -1.7589719 0.94901335 0.9675888 1.7711809 1.0179809 5.923588 -1.7160656 2.3469837 1.3391911 -1.0638363 0.44463497 -2.5476024 -7.5035777 -4.594674 -6.0658402 -8.825441 2.1188128 -1.3473537 -4.065925 0.7217098 3.9672208 -5.3512797 -7.158378 7.274345 4.1100364 0.891668 3.6694129 -2.475037 3.6489434 4.953011 -3.0356112 1.9615488 -0.98058283 -5.242826 -2.5820906 -6.199232 1.1161596 -5.572215 -2.6330829 1.1828129 -0.011101216 3.7880664 0.32165104 4.465586 -4.924341 -3.2645273 8.241638 8.402465 -2.3521495 -0.29768193 3.3140433 -5.1421213 -4.3639436 -14.178906 -1.9222236 -4.279193 7.523402 3.4091384 -6.188093 -8.593639 0.6209538 7.76511 3.5002925 2.3977265 -2.5133796 14.721388 -1.626156 -2.0666718 -13.532568 2.4060626 -2.5821311 0.35476464 7.883332	Onetine is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is an enone, a macrocyclic lactone, an organic heterobicyclic compound, a pyrrolizine alkaloid, a tertiary amino compound and a triol.
132472313	5.627217 11.799898 0.38453132 -7.2112927 -2.886752 -7.9850316 -7.571505 3.1218777 -11.448894 7.602306 12.420907 -8.284849 4.7470884 4.5283113 2.9941204 -5.162919 6.1481676 5.1640396 -16.022024 5.548029 -3.6441348 -5.286674 -0.96621066 -9.936745 -7.7993402 5.6500597 6.382178 12.666672 -6.319525 -7.5600348 -0.47942638 -4.622851 -4.6366367 6.079153 15.210584 8.900725 0.19384268 6.772147 -0.67906046 5.269012 1.4639475 -6.526161 -0.8790997 0.3533156 -9.030422 4.051751 -1.0515585 1.8653557 -3.2880182 3.1405666 8.392216 6.7653584 5.51102 6.070737 1.0931354 -4.4130235 -2.7033274 2.0762928 2.1163483 -5.9440417 0.9297546 -9.705136 -0.085411035 10.657018 2.5188875 0.6252954 3.7901669 0.04932055 4.610916 -9.828265 7.089309 -0.52363545 -6.2974715 1.1399502 -1.9009864 2.948867 -5.998937 8.290208 3.8520675 4.4696198 -4.7992797 1.0752877 2.8209367 11.412583 2.164587 -3.010063 -3.321486 -1.6933869 11.594226 -6.3468924 3.8723185 2.359373 7.826286 -2.2007592 -1.4377823 2.60482 -2.1703937 0.4267986 -1.5070436 3.502455 5.66193 -0.032692507 -6.985068 -3.2407658 -5.4097114 6.468765 -4.119618 3.7311568 3.6964073 6.3979187 -6.036254 -0.9028829 -12.134946 -6.1700473 -1.0740088 0.27016944 -8.737928 9.01243 5.989375 10.851068 12.783823 0.27931124 2.6949584 2.6679144 9.015589 -17.420555 10.302556 13.140854 -6.226218 7.8601303 10.370063 -5.0380473 -4.9123588 2.1063786 8.832951 -7.3181 2.4292715 0.2979157 13.695498 2.8642867 -2.148556 0.73290026 4.0019336 6.598612 9.536639 -15.895953 -4.530408 8.276077 -7.0136337 -1.9798843 -1.8945031 -3.620371 -11.334499 4.590163 -0.044626303 -1.4364611 -0.7076515 10.386969 14.173805 -2.2227156 -10.666274 8.354335 0.676952 -5.5006194 9.537352 1.0731977 4.512543 10.115301 -2.3054366 4.8857856 -2.161334 11.202536 -1.2499855 3.0343316 -3.2444391 3.7020402 13.7967415 4.5083284 -6.387397 -6.5678434 2.5252228 1.9299219 -9.668352 -0.84365636 7.2102947 3.9753098 -6.127834 -2.6688943 4.428743 7.6676126 4.0179706 11.883585 1.7439462 -4.3759713 5.0857615 7.0935793 8.086136 2.9027674 7.0576982 2.0159287 2.4337902 2.7341323 1.0203761 -1.0261986 3.6127763 -5.0480185 1.475157 -7.2197766 5.935749 -3.26028 -0.35056937 3.743071 8.3028555 -8.26543 4.8428397 -3.5409026 0.6735358 -7.351966 6.3237643 -4.441327 -2.9071918 8.957253 -4.8214774 4.4727116 -15.588407 4.5133405 -9.235545 0.6903227 -4.3149047 7.4741592 4.4348 2.3654144 0.9875881 -4.858892 4.520179 -3.4140954 6.490716 -4.381092 -8.190419 -9.933777 -4.827267 -2.4143631 2.0860012 -5.5382786 1.6960794 6.3425207 -4.7783203 -0.83778185 -5.36644 9.869691 9.002878 2.9671834 -0.13906929 3.4683974 2.9129722 -7.1094193 10.854919 -0.6340133 -10.026268 -5.40701 5.8487034 -6.20746 -4.6736774 -4.721477 1.940761 4.528157 10.908328 -3.2944925 8.7961035 -2.7910023 -4.271731 -2.6321251 -0.6523572 1.5590843 0.28680494 12.617414 -0.7713031 3.3851535 7.321054 -4.973681 -8.925368 7.576506 -3.2068121 4.377905 8.412472 6.3979316 -0.041981176 -1.7931892 8.763576 7.7251897 5.920655 1.9519942 5.1207275 -2.4739223 1.0927434 -1.9074415 0.75792426 2.4221075 3.5765035 1.9750435	(7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoic acid is a docosanoid that is (8E,10E,12Z,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 7R and 14S. An intermediate of specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a secondary allylic alcohol, a docosanoid, a hydroxy polyunsaturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoate.
51351681	-6.4665256 13.347 6.3852115 -3.9803343 -3.2626026 -35.26511 3.4975312 -1.1806664 18.048714 8.719161 2.8996482 -8.720057 -14.246658 5.7921543 6.560898 -2.09849 9.980809 -15.24617 -39.798008 20.55292 -11.04078 -31.63303 -21.14863 -10.849574 -12.800746 4.682824 8.852829 12.790271 1.9374567 -14.37023 5.694194 -8.074983 3.6224394 17.563519 26.876915 4.617529 -9.535429 19.050915 3.0022798 2.0276127 -18.441969 10.417652 0.9371546 0.5150906 -7.8361 -0.4731758 -1.5156208 13.681426 -6.3289113 35.484566 15.969807 -4.8561735 17.75446 6.5660944 25.200958 1.789259 -3.7734044 21.672215 -5.514829 -5.6541142 11.84487 -14.13736 5.5858145 14.323317 -13.745754 0.40023875 12.941611 5.779519 -0.21075918 -11.206927 2.2318397 8.80858 -23.053146 4.989805 -1.2549627 -9.680397 -29.157934 17.970766 1.537847 6.2732177 -20.47837 -15.026738 -9.768408 7.176469 12.360047 -8.607203 14.909565 6.0581346 17.756037 -3.2818549 -2.1596441 -0.526637 -0.2641898 10.998207 -4.2978153 -1.0051007 16.432554 2.9598958 -4.042121 -7.390195 18.749905 -2.5134425 -25.465508 -4.837471 14.377979 3.788335 -7.589449 3.3406742 2.032986 13.237528 -14.0253935 6.9415665 2.074539 -2.6538846 26.31309 -16.945791 -7.8180666 12.404165 18.164803 14.7832985 12.764709 6.533638 -19.674944 -7.035508 15.136558 -31.055897 28.577206 19.130802 -20.574913 16.013132 1.0711783 12.742589 -28.660591 30.318571 37.978325 3.7514493 5.5831976 -5.123006 36.073742 23.498325 -12.398722 -2.0283418 4.675474 11.15117 38.288235 -20.94064 -13.218294 29.65231 -20.066458 2.2109914 10.00429 8.943497 -20.90215 8.914058 4.797783 8.039361 33.368538 19.409563 35.71447 -9.111763 -33.701847 -1.164297 -17.776508 -2.6294875 8.437514 -6.203712 47.61422 13.697614 -22.584536 1.8431649 13.451595 19.707314 17.008013 -4.0656495 -7.083604 0.6497517 31.71157 28.937727 -8.561472 -6.060305 -16.46063 0.9786028 -19.785572 5.109971 3.875484 -2.7408347 1.949432 -10.512386 8.755693 0.24695963 15.594628 10.741427 7.104385 7.6432705 3.1990812 13.147778 8.431873 3.7792153 5.812938 3.0230517 -1.3264136 -1.2100034 10.0692005 23.195133 9.062509 -2.5570965 1.2412081 -1.0488183 0.82387435 12.658664 6.9574523 -4.28338 -11.307057 -4.6255846 -5.2658186 15.484208 -7.292738 -2.032053 11.580565 -7.4842143 -1.3706871 3.3140872 -5.4979324 19.402565 -12.799448 -14.051196 -16.332024 10.798944 2.6082687 12.72475 0.55784416 5.234496 1.0858757 0.32023853 -0.36904123 1.2410772 15.715901 -0.123790026 -26.48981 -14.545989 -2.180255 0.14559342 -1.4519527 -5.857 15.289071 1.0167412 1.1238737 -10.851298 -7.347109 -2.1865296 10.053834 6.8892384 -9.574117 11.452483 8.302782 12.074637 2.9446592 -23.239101 -9.305857 5.953179 -10.3578615 -13.00048 3.6064725 -2.2736907 3.4007514 -6.0544267 12.848621 10.546225 20.328403 -7.936018 2.8096664 2.2316477 0.59915304 3.8164454 26.60903 24.440418 -5.4306993 -11.53777 11.447253 11.71264 -2.6829598 -0.53529996 6.2190485 1.891789 18.024368 -15.610094 -10.286327 -3.4703016 21.111576 4.5141854 15.074119 -16.00523 33.96829 -6.363794 4.672249 -32.248665 -6.3349347 -6.7369084 16.854214 10.031176	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc is a amino tetrasaccharide comprising D-GalNAc having a beta-D-GlcNAc residue at the 6-position and a alpha-Neu5Ac-(2->3)-beta-D-Gal residue at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
71627147	4.381667 17.502304 7.382838 -15.274618 6.7000775 -28.861565 -2.0145075 12.757927 -0.14221853 9.368451 10.309224 -22.940454 -7.1321697 0.9055444 0.057032123 -9.291894 0.43754125 4.4361334 -39.735764 9.016975 -18.859926 -21.459875 -9.1167345 -31.277729 -14.26542 20.358063 3.5085475 20.391758 -10.301764 -15.395299 4.0699387 -10.244966 1.3476828 20.385614 29.374794 11.555453 -14.420412 37.45593 -4.248284 14.886792 -16.419523 -17.306822 -4.719595 -4.7162495 -24.781528 0.19143985 -6.221282 12.991012 -2.5736392 31.29234 22.079626 5.7260156 20.427998 11.949753 25.022831 -15.474014 0.9709151 5.6609716 -3.196036 -9.049914 0.33072892 -29.92572 6.36536 31.924131 7.6674194 0.92983127 0.88910663 0.89605254 4.350424 -10.304207 -0.87786454 -0.043070078 -18.16191 17.636057 -3.4978817 -3.3337393 -15.807293 21.473423 1.2894303 4.7286396 -21.485655 -11.835434 -2.8677127 16.562178 7.592299 -2.557513 18.156437 9.209339 31.600067 -14.862164 4.8918176 11.561532 11.155067 -0.97916436 1.2734641 -4.9018903 12.046219 2.0039775 12.453398 14.099541 20.372005 12.173732 -22.486305 -2.0498629 -8.881823 12.445221 3.6150413 7.454232 9.705739 22.939558 -17.687178 16.647533 -11.948147 -4.4180174 16.757359 -11.318602 -6.9786916 12.0660095 22.271498 26.239212 32.312275 11.4425745 -29.587107 -3.774251 12.063181 -44.60219 27.930803 29.683605 -8.176467 20.258354 23.842508 -9.713593 -17.52635 21.899513 33.87119 -2.8587663 16.095337 2.0956163 40.21575 8.584167 -20.305481 2.6515648 5.2818084 13.341238 42.487377 -35.65083 -17.315598 36.779522 -28.4632 5.642962 17.82366 3.4468076 -22.697 9.233886 -12.682333 13.633772 29.90762 30.599766 46.23628 -5.7561383 -34.220253 5.739877 -21.766186 -15.313562 20.600056 0.40338978 38.008 23.76949 -18.383112 14.147076 16.159985 29.319002 4.0664062 -1.5733147 -7.661367 -0.98855364 39.040768 20.95486 -28.349293 -28.40536 -7.258785 4.449864 -17.86096 3.800992 17.22832 6.140849 2.1629488 -6.9413366 14.020034 17.602888 10.983624 31.452225 -4.527804 2.562587 -1.2352264 10.298432 2.1462212 15.738969 10.280265 3.642103 -13.813813 -3.7215726 13.427838 18.290014 9.513797 -16.150007 -1.0647547 2.4899225 1.4605674 10.186347 -5.1324005 -3.8453646 3.8356159 -20.149706 -5.1019216 5.974538 -18.367964 -0.65233326 23.772858 -14.046771 -10.278023 7.6049843 -9.782339 17.323406 -39.56762 -6.228644 -18.884268 2.1188483 -9.470103 18.978704 0.08652493 6.282192 -11.280673 -5.9519954 -1.3836039 0.8048204 33.67723 1.1042187 -18.862427 -0.96124375 -5.0463057 -9.246778 6.130259 -6.9008694 17.338562 9.473681 5.0249133 -13.038218 -9.153738 13.096684 14.819345 0.08639008 -7.3068085 10.974477 9.144555 2.1630123 10.599707 -29.716457 -20.17398 -3.9832125 -3.3608296 -16.099955 1.2751259 -9.23617 15.099207 -4.194143 7.9785314 -10.859896 23.83933 -8.72642 -10.462844 -6.311582 2.941815 2.2004209 16.08102 35.945614 -11.342055 -17.931622 21.083878 -3.3302588 -6.7853622 -7.6978908 -6.2299643 -5.9037476 27.375261 -0.081423044 -1.3057857 -5.516794 22.278797 13.516994 19.924368 -1.3796144 27.520733 -2.165131 10.101898 -27.63325 8.773425 -3.7813056 17.342499 14.228957	Man-1-2-Ins-1-P-Cer(d18:0/26:0) is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/26:0).
135398610	1.8666673 17.072176 -2.6036673 2.0548768 0.6413664 -12.519645 -1.6079166 7.2697835 4.573729 2.3991773 7.860197 -8.2325735 -1.088989 11.431186 0.30203864 -0.89966613 1.4004638 2.4591067 -19.277185 9.455825 -10.525461 -8.78158 -9.780048 -3.588313 -10.289913 2.3182921 -1.7243023 6.406517 -2.8338087 -5.2042446 0.0034578368 0.16766454 3.3083668 9.194097 11.300689 6.174464 1.5252523 4.8872743 -2.5886893 -4.564769 -3.2643 2.7006812 -6.8445234 -8.035848 -9.394829 1.2861084 4.7729936 1.0239695 -0.2578012 0.6752387 11.2115555 -2.729237 4.037145 6.4085116 7.319699 -4.245948 1.4941686 -2.1212845 -9.215209 -6.6693125 1.2793669 -3.2472618 6.919062 10.335079 -3.369158 -0.602532 3.0101962 4.5258617 2.5233068 1.346366 2.8431246 6.259675 -13.842016 0.2540022 0.6929929 1.0780115 -9.311336 8.497565 6.5113807 6.3387356 -1.1596788 -8.081364 1.7322729 3.784176 -2.899828 -1.7937226 10.1546335 3.9776037 9.921627 -6.4858265 -3.836198 -4.280284 3.7222786 -1.0899011 -5.57806 7.0727744 7.6283417 -4.1478 3.5176992 0.6457829 7.3502507 1.4083782 -11.027891 -4.723772 3.4991632 -4.916 2.9297652 2.586535 2.1774576 8.982756 -7.9869885 -6.653811 -5.8703475 -1.9403994 12.658824 -1.2210022 -1.7132243 -2.2833676 7.027418 5.543615 7.9409685 0.6645389 -21.399906 -0.239669 6.902461 -7.443676 15.654233 8.591741 -1.701607 11.005544 6.7103214 2.9923198 -12.91615 6.0676036 19.350412 -2.005369 9.009968 0.6693835 14.470907 9.778632 0.66931075 -5.097819 -1.0129807 10.208873 13.233291 -7.092155 -2.5233393 14.5708275 -10.433316 2.5069835 8.717158 4.042795 -22.697191 -0.89812416 -2.0151908 2.1970801 15.938125 10.508526 8.051689 -8.5301695 -3.1859121 1.3641863 -16.299055 -2.4920616 5.5715294 -8.119547 15.585986 3.0461862 -4.3946643 -1.939548 2.019815 4.531819 8.262538 -8.0595455 -1.1832623 -2.376616 13.977395 5.689453 6.014362 2.5830293 -4.080613 -3.0180771 -4.23711 -1.9938782 9.449222 -3.1929605 2.626815 0.6377133 5.3478746 -3.8750944 9.22673 9.9888 2.9090865 -5.5042863 -4.8513527 6.0580983 4.8639803 -3.5595253 -5.8449397 -3.099164 -3.3182745 -5.989707 9.785477 7.9950557 6.922104 6.0291934 -0.75546074 -3.434084 7.784895 6.9481144 5.55067 5.4130406 1.9876924 6.001194 3.3187344 4.4896884 0.9145786 6.676535 5.855155 -1.0203346 -2.896962 -13.30097 -2.6729193 3.5253947 -10.073061 -8.330407 -0.98732746 -3.9694843 -0.44709414 -2.9716642 -1.6974906 7.3544927 -1.6155096 -0.7551606 0.20532715 -3.6528115 8.17141 -2.56234 0.40737885 -3.8315115 3.9922488 -5.3969 -2.4269795 -3.5635364 8.051206 -3.4620469 -1.3456182 -2.1496685 3.2135677 1.2561373 8.370476 2.5873764 3.2164955 5.7135777 -0.56471175 4.0093737 1.5103728 -11.902533 -1.3024968 0.3591346 -1.4862654 -5.1000876 -5.021928 1.5761389 -0.5725474 -1.273412 3.9041088 -1.1282103 3.9041884 -2.7117934 1.8403364 5.896763 1.3685095 -6.566912 12.061761 5.7761707 1.8352045 -9.072848 0.09024525 -0.2941097 2.9353275 -6.6910143 -5.378652 2.4756358 8.230114 -9.117432 -1.236979 -0.6050593 4.4806833 -4.7964587 2.1551366 -7.0738087 9.2773285 -8.048657 -0.15195704 -6.738529 -5.336583 2.8344877 3.5177186 4.9063478	7,8-dihydroneopterin 3'-triphosphate is a pterin phosphate, a member of neopterins and a dihydropterin. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 7,8-dihydroneopterin 3'-triphosphate(4-).
23717	1.6527413 6.3481445 0.7759076 -2.158646 4.501023 -3.4090123 -4.2605376 1.940712 -3.7669117 2.7163525 6.8098063 -5.9665504 2.4808621 5.676686 2.2889042 -2.0311067 1.780866 0.27279815 -9.297771 4.2704606 -5.130777 -3.0403016 -1.1655339 -6.9316134 -3.201749 1.1795633 -1.6836674 7.8734074 -4.0581784 -5.675413 -0.63823414 -0.7230102 0.14896746 5.5026307 4.0787168 3.060988 -0.7723879 6.282807 -0.10003343 0.015912272 -1.6091183 0.68131375 0.24100664 -2.7520504 -4.17585 -1.8027859 5.7316356 -2.7103975 0.8578405 2.0285957 6.9496193 -0.88919723 2.8946037 2.7189622 1.7320358 -3.4031265 -0.32778773 -3.8908474 -4.1797676 -2.255598 -2.473133 -3.8106763 1.7902503 7.19218 0.71659005 1.397897 -1.3274697 -2.956836 0.20702921 2.2137434 -0.46614537 0.5756336 -3.6935012 3.1436334 -1.6053362 1.7022583 -4.771217 3.9473276 2.0316691 2.1035018 -0.8834733 -0.9753571 0.72458965 0.6770956 -2.1484182 -1.1111164 1.7569894 0.633766 7.6812954 -2.4728858 -1.6457628 -0.55574286 2.2549174 0.75832075 -0.08002242 0.45481566 3.2580388 -2.58312 2.3863227 1.8223355 1.1632307 2.3692322 -2.6428158 0.059032917 -2.0995808 1.8469061 2.6132712 -4.0529437 0.119445235 8.053387 -4.5082035 -2.7730668 -6.235733 -1.3299813 2.812997 -0.7112765 1.1126758 1.3047765 3.1208377 2.9163036 4.0208535 0.8195113 -5.622915 -1.4707246 5.361553 -8.482152 8.497626 4.716626 0.4848451 4.831495 5.851827 -1.4011099 -6.278698 5.596974 4.616676 2.9150832 0.43340355 -0.24685933 4.9433193 4.4017434 -1.9687774 0.934482 -1.6864347 2.5892851 8.764807 -6.0161395 -0.8890835 6.571267 -5.6691113 3.4343143 4.744249 -0.30034053 -7.6229167 0.9021076 -2.6841269 1.3894494 2.2610776 5.027851 5.4826684 -5.031493 -5.211805 -0.20352408 -6.468387 -2.922596 5.648399 -2.530252 7.8843036 5.7843785 -5.8328147 0.6975275 3.449483 4.5574894 3.2633038 -0.11345443 0.51210725 -2.966842 8.375169 1.7336818 -3.6515937 -3.3304238 2.533388 1.2196188 -2.969245 -1.2366061 4.560546 1.4782727 -3.1125457 0.21380639 -0.1358203 0.81871694 4.180569 2.8486555 -0.16665947 -2.0478344 -1.8037456 -0.9336697 0.49330786 -0.03454034 -0.18118364 -0.3833888 -2.4926667 -5.501195 2.078708 3.9942951 1.1820526 1.288172 -1.1573496 -0.47514835 3.193007 3.6730206 -4.3658876 1.0851364 1.8281208 -0.47594303 1.2510092 4.15453 -3.5857906 3.4528096 2.9994984 -1.5175304 -0.58613324 -3.7083244 -4.4739084 -0.06384174 -8.54608 -0.114482 1.7270039 -2.7670834 0.6798849 -1.6216764 2.6158667 6.3827686 -0.9047538 -4.2413707 -1.3295631 1.5365322 2.7392883 -0.51253116 -1.226427 0.5340121 2.2086248 -0.9486908 3.0870223 -2.233662 1.0342916 -1.9132094 3.9949396 -1.4897939 -2.2784896 2.4725056 0.4943471 2.342733 4.250794 -1.6475283 -1.5325422 0.10712905 2.366439 -5.467603 -1.8244581 -3.9907897 1.3445196 -1.3452195 -5.755169 -2.3956475 2.664901 -0.028527826 0.3581087 -0.5156769 2.892222 1.4809365 1.4987699 -2.4545004 4.4601274 1.9989798 8.211217 -0.29668364 1.5514636 -1.8512378 2.7903132 -0.89752597 -2.202071 -7.134449 -6.426717 3.3519297 4.238139 -0.29167056 4.69665 -3.0588794 3.3037152 -0.14907901 3.9627624 2.9100924 5.0699997 -3.4320037 4.3536315 -3.4738576 -1.8372262 2.7273588 0.83571887 3.2347271	Propaphos is an organophosphate insecticide and a dialkyl aryl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 4-(methylsulfanyl)phenol.
51351695	1.0962019 8.756694 4.0030737 -6.29331 4.0129404 -15.209354 -3.6241221 5.669195 -2.0609672 5.4789667 5.1532836 -9.494176 -1.4184722 2.3280494 2.5620093 -6.2068934 1.1055808 1.5256963 -19.548338 6.6075892 -8.328842 -7.5268483 -5.58312 -16.614061 -5.4937277 8.669713 0.94285756 12.136879 -5.494769 -8.235453 -0.8127092 -4.7500477 1.2026228 9.837584 11.788901 4.936898 -6.3114057 16.862528 -0.017974228 6.3212643 -7.727709 -4.5517106 0.93102443 -0.3522093 -10.905995 -2.9737046 0.31114647 3.2565813 -1.8537627 13.952412 11.768107 1.8657384 9.284318 6.275425 9.493048 -6.501717 -0.37391928 -0.16728063 -3.0336294 -2.208384 -1.8714566 -12.084222 -0.46047294 14.272919 1.847539 1.3578444 -1.2575804 0.5144363 0.047928855 -2.7969935 -0.16073094 1.8269157 -7.4485087 7.9477954 -1.882509 -2.7758226 -9.554124 10.789288 -0.12047638 3.9110577 -8.138083 -4.3942404 -1.1233562 6.5407066 2.609547 -1.8069812 5.4250927 2.605815 13.992859 -6.6281357 0.82915777 2.959283 4.3218436 2.743646 0.46403193 -4.7845855 4.5174427 -0.09883811 2.5234952 5.116989 5.158385 4.022223 -9.081405 -0.0772511 -3.2975016 6.467075 2.636983 -0.98258716 4.2391376 10.437225 -6.467748 4.2011123 -7.6672025 -2.262858 6.677214 -5.630082 -1.2022223 4.369592 9.463069 12.177946 12.6415415 3.9018197 -11.614404 -2.8117223 8.775838 -22.474678 14.214267 11.731166 -2.6903794 7.888466 11.596069 -4.694772 -8.302005 11.1145525 15.435306 2.5400097 4.2048635 0.3712359 14.290771 7.398361 -8.867994 2.1952355 2.1185403 7.7748528 23.092413 -15.824394 -7.270202 14.867026 -12.957839 3.8367782 11.003665 -1.0259113 -12.488498 3.960985 -6.5348268 6.395875 10.535961 11.322987 19.709906 -6.949065 -16.728996 2.4555664 -9.522761 -7.789168 9.937387 -0.6981383 20.026619 13.541773 -8.867707 4.1232343 5.3681407 9.15402 3.8678555 -0.2776659 -0.28680688 -2.6096628 18.047714 7.712131 -14.339449 -10.640301 0.99766034 2.4716427 -9.949931 -0.15900722 8.354867 3.9409647 -4.6339407 -3.1940684 3.698701 6.575556 7.814138 10.479134 -1.5977857 0.07418553 -3.9141138 2.346529 1.441413 6.489352 5.5567975 1.0873059 -6.238906 -7.1495624 5.426092 9.542726 2.6472394 -6.4985647 -0.66633695 -0.22600166 2.2691169 4.368191 -3.9171243 0.9345124 1.8581575 -8.22806 1.5976179 4.2022104 -9.374067 -1.0380893 8.915073 -6.097196 -2.2464156 1.4596802 -6.952575 5.8879833 -20.214624 -1.6053133 -4.993231 0.5182223 -2.9655044 6.176303 1.9372146 6.579437 -2.5259752 -5.0637374 -1.962811 2.1118028 14.157487 0.02570619 -7.107317 -1.6081163 -1.1992799 -4.7314506 2.1065888 -3.0414293 4.1663294 1.7742519 6.1075554 -7.648902 -6.6048183 5.783899 6.8225045 3.1206582 -2.044712 1.2866939 1.8771574 2.04275 6.952061 -14.968413 -8.267344 -4.6082025 -2.287757 -7.807498 -3.6772902 -4.054946 4.009634 -3.0943558 3.8075526 -2.8033397 10.715063 -0.19019893 -3.4645445 -4.245432 5.4047794 7.972339 11.218683 12.363231 -2.5836387 -5.2006774 8.370711 -3.4741871 -5.7995915 -7.1741467 -4.898331 1.0194232 11.678332 0.745049 2.4351861 -3.909573 12.267605 5.700067 10.514045 1.9799643 13.823677 -0.533521 6.859453 -12.12216 4.762463 -2.403094 6.7627583 6.699713	Phenyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside is a beta-D-galactoside comprising phenyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is a beta-D-galactoside, an organic disulfide and a monosaccharide derivative.
210326	4.570716 4.0531607 -2.6517131 -4.402584 -3.6187437 0.500515 -8.35515 4.176758 -2.1795683 3.4617355 8.742517 -7.9125104 0.52174234 13.556236 1.4722856 -3.8208706 11.458161 1.8041177 -9.876761 4.4322414 -4.928136 -2.5363784 -2.5433798 -7.876162 -2.9625785 -3.2812996 0.9899807 13.794493 -6.0015807 -4.0473967 2.233273 -0.6386836 1.9068934 9.692741 3.4624937 4.3826776 4.168868 5.41966 -2.019122 -2.019847 -2.5608613 0.21877861 2.9646912 -7.1933484 -1.2644778 -1.3926129 9.558701 -7.528206 2.4324183 3.587956 6.6685357 -2.0016003 5.2209325 3.677448 -0.9891262 3.6041818 -2.17411 -4.4980464 -5.0932336 -3.3108494 2.2847493 -4.968536 -0.7336722 8.832294 0.42188329 -0.53010356 1.1024919 1.4116278 0.5733936 4.6549764 -0.07928091 -0.84224015 -4.1687355 -0.5855195 -0.3164681 -0.6849917 -3.9937289 10.592487 11.826531 7.6997046 -2.1580696 -2.3478136 1.6850257 4.7248435 1.2910018 -3.7433589 2.4362593 -0.8568936 13.939543 -6.3598886 -4.067336 -1.366252 -0.048839003 0.44710174 -2.7052507 6.7275887 0.9790749 3.7218199 -1.2039428 3.3648758 0.47486097 -8.2314005 -6.0428686 -0.46214336 0.37818116 2.3561037 -0.56869954 -3.4496813 0.88156474 6.379799 -4.0287337 -3.0948055 -5.399696 -3.8594558 5.1166043 -2.65771 0.5445996 1.2559245 2.926897 7.4700203 2.8973827 -1.2160215 -2.932526 -0.528161 4.8940763 -9.475446 10.127712 4.888711 0.9236605 8.682472 6.816954 -2.2436647 -13.33686 5.4775906 9.295567 3.8085015 2.6354027 2.8832786 6.2937975 8.724346 -6.6241403 -2.065932 -2.2142956 3.1636555 7.751941 -9.040996 -5.249718 6.1751366 -8.312968 1.9880247 3.6071448 -4.502989 -12.559952 2.9644337 -3.1038451 -0.44265044 2.1934154 4.0185747 4.6280346 -5.351951 -5.162419 0.029169157 -9.854865 -5.9221897 1.6794707 -4.8930335 11.0237665 9.479742 -4.8077984 -2.0245445 1.1516528 3.6079907 5.8840127 -0.7181348 0.6350994 -3.0544786 4.86158 6.6531734 -3.826406 1.7915376 7.2653213 1.1318973 -3.5237494 -0.867652 3.92823 -2.4242902 -6.0349674 6.300438 -0.30477613 3.2685256 5.154198 1.0744163 0.7966314 -0.57228744 -0.85387456 -1.1078582 -0.95320237 -4.37606 0.20898046 2.48492 2.7120252 -5.545753 1.2901994 2.6095598 -2.9711683 4.116216 1.2198524 -3.082494 4.478729 4.847797 1.6539415 5.155343 1.6374424 2.2033834 4.2905703 1.6051235 -0.4957776 0.66859674 -2.3613539 1.3725456 3.7161472 -7.352054 -6.9626274 -2.5546174 -8.781931 -3.3197446 4.8134074 -5.1564527 2.6411448 -4.4695897 3.9411178 6.882283 3.1007967 -4.036319 1.025027 3.5490265 -0.016384386 1.2514981 2.246125 -1.4585586 1.9145137 -5.5955415 -4.077264 -1.137339 -1.7264582 -1.6021003 6.0692015 2.3166852 -6.52112 0.15948485 4.563348 7.916444 8.805012 -1.5823119 -5.762976 -1.0171775 3.7612014 -4.121801 0.74048424 -8.515998 0.8326597 -2.097509 -7.9663944 1.7142403 -5.802906 0.505943 -1.8899616 -0.79043645 3.3358653 5.454402 2.7252684 -4.1220946 2.3128211 7.8501625 11.298225 -8.400032 -1.0589559 2.9030216 -3.0065126 -3.4372244 -13.488269 -4.59666 -9.633856 6.8239803 5.819004 -4.42206 2.0746508 -2.6219206 6.083292 1.2401721 4.614817 0.74100363 11.837238 -5.9291735 1.6112611 -10.3141165 0.62994075 5.2057986 -0.97260916 5.219086	Pinoxaden is a pyrazolooxadiazepine that is 7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin which is substituted at positions 8 and 9 by 2,6-diethyl-4-methylphenyl and pivaloyloxy groups, respectively. A pro-herbicide (by hydrolysis of the pivalate ester to give the corresponding enol), it is used for control of grass weeds in cereal crops. It has a role as a xenobiotic, an environmental contaminant, an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a proherbicide. It is a pivalate ester and a pyrazolooxadiazepine. It derives from a pinoxaden acid.
21680050	3.5686314 7.674323 -3.6304379 -1.1261717 -2.6332421 -9.143581 -12.679923 -0.84989583 3.0613172 5.3118405 6.2479067 -7.684 -1.6909459 16.175846 3.340932 3.7656667 10.228581 1.7619174 -7.6592565 8.214811 -3.6433547 -2.8839018 -8.989957 -4.9657235 -5.584928 0.025473222 -0.51785713 14.32318 -3.2278268 -3.0550745 3.0735526 -2.814527 2.061938 6.340367 5.7817044 -1.41722 0.35363087 4.3205514 -5.2813306 -3.6065838 -5.5147257 3.667668 8.682392 -0.72377396 1.6661906 -7.606139 6.106189 -5.655787 -0.4190979 2.1367638 6.910962 -7.8490067 4.471555 -0.23981601 -1.5630319 2.5578449 -4.1857114 2.0742733 -4.319 -1.9291086 2.9501936 -4.376627 -7.623552 10.017242 -0.45934832 -5.903549 0.25637704 3.3782248 -0.19566888 0.9188996 -1.4220316 0.69393796 1.1433444 0.40133864 3.2301464 -5.6419454 -5.747835 12.974681 9.79571 8.405656 -0.6831194 -4.6982737 0.84812564 6.897175 0.84061915 -6.9065022 2.7333155 -4.3603754 15.766903 -7.8880043 -0.6632439 -2.4610095 -1.6375785 0.31359452 -4.950369 5.154659 -1.9645101 -0.6236974 -5.936171 -1.2966161 0.38273692 -8.688584 -10.055466 0.42172304 7.513781 4.550667 -1.4745804 -9.667504 -4.118687 7.0347247 -2.7868342 -0.34414512 1.8921008 -0.8366674 13.282824 -6.0644484 -1.7652314 0.280384 6.9469852 5.5728946 2.8388884 0.92530334 -6.183934 -0.28128487 10.510053 -12.198786 11.246329 6.1474133 -3.9480827 6.8816442 1.8172336 0.27277118 -11.839841 3.9855962 13.736903 5.2383566 5.094161 2.3008292 4.8812623 9.023737 -3.6680727 -0.12939152 2.6263185 2.1330829 5.8991427 -2.7296736 -6.05911 7.5706987 -4.4237733 2.6478446 4.559288 -2.2766726 -8.961418 0.16759184 0.72263765 1.442806 6.5832834 4.1348786 4.4174633 -3.5603888 -9.462582 -0.67453325 -9.465551 -2.6970897 -3.581242 -5.3248467 14.266148 4.6193514 -7.511326 -5.2742186 -0.4840395 0.7527293 7.2543154 -0.9453038 0.96053714 -1.3772744 0.49388978 8.587005 -3.911234 7.851091 0.409445 3.3598619 -8.561796 -5.147893 4.98859 -4.6634903 -2.6481621 3.0457675 0.020960514 3.541624 8.048294 -0.69814 3.3093722 -1.2780215 -3.1239016 4.275775 4.460628 -3.4511828 2.4787147 3.9014592 6.8559966 -4.5118027 3.284326 5.037497 6.6026807 4.3981504 2.9986978 -4.9940734 2.8409672 5.915049 2.3645372 0.022809446 -2.7660594 -2.2818491 0.7406757 2.623778 1.8477187 -1.5801587 -3.210294 -2.2844415 8.238819 -11.943224 -3.3414664 -3.02257 -4.619904 -7.9514804 1.3339851 -4.3711214 1.0286337 -1.4211159 4.60658 3.6156266 6.951903 -0.5007554 0.950217 3.6557214 -0.53576005 3.377298 -1.5390686 -3.9762747 -2.7969742 -9.637134 -8.475359 1.9264369 -2.4695408 -2.5640793 3.6018407 3.8535743 -2.5583835 -4.063101 5.9277143 7.958719 3.496676 -0.6904727 -2.3006358 3.491808 3.1912572 -6.9880447 -0.9312322 -3.6155167 -3.2196736 -2.4676456 -6.369218 1.0199156 -9.433594 -4.7544017 -1.8374214 -0.4757097 2.529389 3.3137984 1.6816684 -3.903036 -2.5284362 11.136127 11.818129 -3.7749362 1.9623797 0.9834793 -5.357231 -4.5949397 -12.632571 -5.3221593 -6.877634 4.4745283 4.01001 -8.959758 -5.8149796 -0.6941955 6.485859 0.90200436 -0.19145483 -0.6005366 14.976001 -1.7514637 2.8537257 -9.323964 2.7875786 -4.822271 1.6429331 6.9853783	2-hydroxy-3-methoxystrychnine is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound, a member of phenols and an aromatic ether. It derives from a strychnine.
11309850	-1.0701112 4.4193006 1.1903607 -2.2894983 -2.6289468 -6.1310444 -1.1455312 1.6616212 -1.2783234 1.8351347 1.338757 -4.585187 -1.0463403 -0.37965897 -0.5362097 -0.6518693 0.18246716 -0.87713766 -6.6917253 2.9341385 -3.4020162 -5.0503654 -1.2446209 -4.620738 -1.652365 1.4625843 2.0727 2.7169788 -1.6459576 -4.909153 -0.26816577 -3.0073419 -0.88296586 3.3634188 2.9201784 3.5285597 -1.552568 4.145585 -0.98589903 3.8784795 -2.9251487 0.43739522 -0.34710345 -0.74740165 -3.5982196 1.2818105 -0.05729977 2.5896854 -2.0003562 4.5203056 3.8525286 1.37604 1.6349626 1.9808072 2.6842902 0.43921974 1.9857355 1.5897999 -0.5091884 -1.8655703 0.5684897 -3.9980142 3.0664752 3.2416975 -2.8946335 0.927846 3.2611327 0.86055994 -0.5335474 1.0237094 1.7493755 3.8811061 -3.2619734 0.5396914 -2.15451 -1.0888247 -2.887728 1.041443 0.7937615 1.8189154 -3.5756755 -3.5382817 -0.30346426 2.2004802 3.0163379 -3.7053802 1.364666 2.6607442 3.7372243 0.30719706 -0.19809657 -1.5501268 0.1540017 2.445805 0.85734725 2.7323601 0.70163095 -0.42791224 -2.708938 -0.9072654 2.671723 -0.21539189 -3.499152 -3.8194916 -0.11149974 -2.4060621 -3.3894122 2.985472 -0.15073828 1.818928 -1.0383079 -2.147792 -3.462822 -0.95597553 2.2754037 -1.5773816 -0.7871375 3.1254478 1.6690658 3.0709636 0.9435796 1.4467145 -3.7966075 -0.9394367 -0.15748462 -1.2478927 4.3113914 5.514429 -2.4350793 1.346746 2.65643 1.9586457 -3.9581106 2.5987444 4.6693068 -0.7955953 -1.225855 0.06895211 8.357121 0.38129318 -2.2572165 -0.6302996 -0.413315 3.363391 6.007013 -5.9036837 -1.0677774 2.8828063 -1.0211498 1.6254231 0.68331695 -0.21875222 -5.2328033 0.87819064 1.1506512 1.3674341 5.281676 3.2401812 5.1829042 -1.3230426 -4.9757338 0.54893816 -0.76707774 -2.7309926 0.68119556 -1.5784539 6.902405 0.9193671 -1.962912 2.581952 0.18026793 4.0004964 2.764188 -0.8995641 -1.5037413 0.92416734 6.3472295 5.8009925 -2.7396233 -4.8659153 0.07608038 -2.299179 -5.084947 1.9380571 2.2149286 0.12897898 -1.3770757 0.52258956 2.6112192 1.7252557 3.5164874 4.016684 1.3488941 -1.1323783 0.068206996 2.0054717 2.8206754 1.7319139 0.26482445 -1.2217667 -2.197548 0.47575498 1.9191947 2.5315132 1.3874748 -1.3072715 0.32056385 0.18709368 2.220781 2.0797243 3.099932 0.15327814 0.76896834 0.24246472 1.2695737 1.1207932 -3.1803827 -0.75357765 4.1668496 -1.8102202 -0.60457957 2.3344884 -1.0226437 3.5009277 -5.0540824 0.23935536 -1.9019843 3.323924 -2.5530496 2.4334176 1.3814114 1.9926457 -2.418606 -0.60633975 2.0001626 -1.4805138 2.209745 -0.0789862 -4.0730524 -2.046226 0.16659461 -0.07596795 0.24636832 -1.1222019 4.001462 -1.2336308 -2.225245 -0.6656188 -2.1121678 0.7882263 4.4606657 1.84256 -0.90898186 2.687415 -0.21989204 -1.5678273 2.4987242 -2.2657745 -0.67790425 0.51887584 0.7598252 -4.2816777 0.39382407 -1.163589 -0.21844986 1.2688987 2.289328 -0.07516217 2.9103794 -3.0722563 0.44240093 1.0412756 -1.2592751 0.95713854 4.533838 3.1527667 -2.1355896 -3.1868925 -0.42885056 0.06836152 -1.9432167 1.639919 1.6430955 -0.36278722 3.6770823 -1.0092427 -0.23302624 0.9959461 3.1622 0.44059736 3.90778 -1.6082758 4.052089 -3.9044244 -0.5769601 -4.712862 -0.94625306 -0.2739039 3.3187973 2.7025146	2-keto-3-deoxy-L-galactonic acid is a ketoaldonic acid that is the 2-dehydro-3-deoxy derivative of L-galactonic acid. It is a hexonic acid and a ketoaldonic acid. It is a conjugate acid of a 2-keto-3-deoxy-L-galactonate. It is an enantiomer of a 2-dehydro-3-deoxy-D-galactonic acid.
14249	1.8528168 0.6371137 0.61021596 -3.5354786 5.088525 -1.6131192 -1.6602285 2.5050185 -4.856667 2.2558017 5.012318 -6.323568 1.3301303 2.4484 -0.32739368 -3.1825376 -3.0393066 2.5827196 -8.015041 -0.6060232 -1.9782447 -3.9398854 0.117982775 -6.2602067 -2.3755357 6.0486026 -1.4102459 6.218447 -2.9775887 -5.191921 0.54165876 -3.9439936 -1.0819248 2.3965943 4.0484667 4.5448217 -3.8072867 11.260916 -0.5522835 4.7476273 -2.1218824 -6.074163 -1.6056529 -0.7110455 -7.242501 1.0462246 0.6686398 -0.14218593 1.1623013 1.616978 4.2236557 0.39218995 5.1125426 0.9605757 4.0425487 -5.378328 1.3615793 -0.9276536 0.037018538 -3.038668 -0.72802055 -7.2993526 1.8545612 7.9940023 4.029536 1.6958683 -1.4217491 -1.492413 1.453518 -3.5769792 -1.3890965 -1.6650386 -2.6728046 4.3524165 0.82335556 1.6770692 -2.1702464 3.0956888 0.87947524 2.027646 -3.2900026 0.502471 0.0976944 5.1138153 0.43851915 -0.24389346 3.5699043 0.9603568 7.9823313 -2.4001026 -0.24316134 4.103566 4.7791133 -1.9936253 -0.48601902 1.0199108 1.8269244 1.3238156 3.9898875 5.56282 2.9169028 2.6201985 -1.0565228 0.9096716 -7.808361 4.001338 1.0243692 -1.2287829 3.9338026 7.3201437 -4.6743803 3.401706 -6.717952 -2.0005214 2.9004967 3.2525666 -0.18164827 3.4011078 3.171722 5.5571966 8.26632 1.4980929 -4.3769903 0.75516874 1.7127212 -13.73504 5.904412 8.246392 1.3264444 5.137562 6.741044 -6.020625 -2.7271664 1.6583784 2.9869335 0.6836405 3.9693472 1.4349066 8.802605 -0.52665365 -5.4987364 2.8695612 1.2067255 1.9231459 7.8490477 -8.460127 -2.0689037 6.952316 -5.443088 0.690252 2.5621011 -0.94153285 -7.337137 2.2309346 -4.6591825 3.3881516 1.4148953 6.31732 10.268949 -0.13061298 -3.9288995 4.5699024 -4.433444 -5.53397 6.0791025 0.6989965 1.6833329 8.11275 -0.90476716 5.688363 5.152653 8.038576 -0.6383688 3.2622519 -0.7722343 0.58149207 11.067303 2.3748999 -8.651989 -8.644442 1.086646 2.052156 -3.3079028 -3.9476159 5.7271514 2.547247 -4.9520926 1.8179107 1.70082 5.468353 4.6186733 9.284669 -2.43401 -1.5458169 0.5487863 0.057017237 -0.88558614 5.360569 3.84558 1.6791342 -3.28523 -1.3016127 1.3150158 -0.09871555 2.7647805 -3.6617951 0.60010904 -0.7492886 1.2455049 0.4813944 -3.7060218 -0.41410545 2.7876139 -5.2204943 -1.2648163 0.36240953 -3.502859 1.1311574 5.490351 -2.9563344 -1.9359187 3.9505699 -3.1285164 0.9063988 -10.613536 -0.74087536 -3.9740827 -1.1590309 -1.7583312 4.079549 2.6676803 2.0151389 -3.0514717 -3.6111603 1.99686 0.79639715 6.382108 0.17354582 -3.838785 0.9254179 -1.8523604 -1.6402677 2.9291883 -1.4745872 1.7504624 2.4692454 1.5043337 -0.46591333 -2.0736387 3.9337735 1.4934108 2.4174542 0.3573202 1.5084871 0.9365733 -1.6638368 3.1653812 -3.196709 -4.833188 -4.377882 2.340472 -3.2864118 -1.6912783 -4.31772 5.787029 0.8118224 0.80866694 -5.93244 5.2781997 -0.5820905 -4.13274 -2.8485126 2.349926 2.995271 0.59797895 5.3922396 -2.0531478 -1.6592281 4.320565 -4.8685975 -2.724272 -1.9929004 -2.5391989 -0.35754767 4.5109253 3.0513344 3.224787 -0.5001328 2.5942528 2.9551656 6.199796 3.590037 3.7769918 -1.2163324 3.665966 -6.26389 0.9064686 2.9031253 2.9255621 3.417255	Dodecyltrimethylammonium bromide is a quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen. It has a role as a surfactant. It is a quaternary ammonium salt and a bromide salt. It contains a dodecyltrimethylammonium ion.
44229134	1.5154724 13.39655 3.2215447 0.9048437 2.6553133 -22.385912 1.3397332 6.7322416 13.704771 3.4688752 4.1515884 -8.480169 -7.8163347 13.145933 3.303421 -4.772487 4.3777933 -3.3032076 -25.768412 12.602129 -10.641709 -14.554065 -13.061859 -5.6018333 -11.31995 1.5937401 -0.45163873 8.252058 -1.7142289 -8.817931 -0.6513197 -1.691916 4.1032314 8.940467 18.22621 2.067142 0.38718054 9.226575 -0.2626256 -1.6293148 -10.725632 4.950256 -1.8083655 -3.5957825 -7.748025 1.6131176 3.3413856 3.9675455 -1.1477438 11.051051 13.952942 -3.664496 8.825922 3.524722 13.765317 -3.9960065 -4.112572 0.5558512 -8.309825 -3.2743073 3.811718 -5.7430506 3.044818 5.97975 -4.995861 1.3058648 3.7351723 4.6002626 2.8739479 -6.8769107 2.7563157 6.1806965 -10.89124 5.335626 -0.24119031 -3.6018734 -16.717491 11.514179 0.9842852 3.9560025 -5.4188814 -10.853772 -2.2952135 1.6803322 0.12160252 -1.4322118 13.128861 5.9123235 8.663426 -6.0412006 -1.7526609 -2.117286 2.3028708 1.6484008 -5.4340434 -1.7901622 11.323165 0.6348574 2.2173603 -2.367739 7.014566 3.2410238 -15.025671 -1.331247 6.758321 0.71503913 3.0401158 -1.1890439 3.3252103 9.375991 -10.192631 -0.5967305 0.65390766 -2.0947125 16.881704 -4.618549 -2.7179627 -0.5826988 12.321281 7.9127765 13.23036 -0.16751863 -19.540499 -3.1918712 7.904579 -19.48493 19.170568 11.191671 -5.80744 12.922418 3.5294094 3.743461 -13.962302 14.308717 24.666388 4.1327376 11.113422 -0.87392926 15.763791 15.460872 -2.4300075 -2.3111808 3.5992498 6.490421 24.920145 -6.8688974 -4.7106385 20.144049 -13.685353 1.8741642 13.091011 3.9983501 -18.37654 -0.7301182 -0.38921753 6.601376 18.0624 11.765361 16.481438 -6.8742924 -13.131634 2.2932136 -15.454808 -3.3617446 6.4426064 -8.268532 28.62033 6.759308 -12.975489 -1.8765948 8.667314 10.384121 9.953468 -6.125833 -1.8615646 -2.1280382 15.495037 8.537648 4.218257 2.8131871 -7.721226 2.1546192 -9.54505 -2.1521757 3.6462014 -5.552089 2.5406466 -6.378473 2.0178645 -4.6574764 9.98162 7.356659 3.4218755 3.1299329 -4.4375696 7.4233227 3.6397998 -2.3909862 -4.2400746 0.4523694 -4.0718417 -6.230596 7.1673007 14.010588 8.306558 4.2164955 -0.7593521 -2.5060222 5.418185 10.762952 3.4647434 -1.075525 -6.9671807 1.3036587 -4.876535 6.4772816 -1.0809946 3.9704661 7.3698316 -5.725947 -4.330461 -8.947966 -3.4524102 5.6512675 -5.8173456 -11.729428 -7.7806497 -2.2504783 3.854957 -1.9080604 0.58240813 6.239785 2.67024 2.5447412 -4.173915 -2.1621652 13.2546 -1.8122418 -9.096224 -5.6159115 0.37850744 -5.8170857 -4.856969 -3.6407514 10.195799 0.39803323 2.773671 -5.1091976 -1.4628824 -2.0761988 6.7630343 5.414768 -1.3515364 3.6615078 4.7473717 10.871443 -0.6848295 -16.045698 -6.8729663 1.8164691 -5.3781576 -4.1555862 0.512861 0.04483792 2.028456 -5.3408566 4.7257414 2.6603248 6.09168 -1.7621902 1.9121057 3.3609476 4.323002 -2.400481 17.225855 13.383127 2.139874 -9.972368 3.7189043 5.7736225 3.3323333 -8.48425 -5.3189726 -0.114032626 9.727019 -10.20817 -4.4763713 -8.011896 9.736896 1.6557946 3.8636494 -3.90878 17.402384 -5.0760045 4.730931 -11.291321 -5.3826265 -1.123549 6.038878 6.685077	UDP-D-glucose(2-) is an NDP-alpha-D-glucose(2-) arising from deprotonation of the diphosphate OH groups of UDP-D-glucose; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP-D-glucose.
11823089	-0.5412666 5.401013 2.1760378 -0.27351105 -0.428091 -14.263747 0.5404359 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335048 -7.376264 6.8167863 3.4703386 0.11451566 4.8330536 -5.8650856 -17.758333 8.219983 -4.079647 -10.964178 -8.237728 -3.4654129 -7.3755827 1.7988268 1.0241811 5.2671566 1.9246157 -3.0225885 2.7396226 -0.99299157 3.0363228 6.694302 13.325782 -0.7765759 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952364 2.3502762 -0.67497087 1.5146809 -1.5699369 0.10014409 0.39666212 4.5018044 -1.9016188 15.414293 5.0712247 -2.9604726 7.0861135 0.22778574 10.022839 1.1750826 -3.0089846 7.777829 -2.6367712 -1.1115576 3.4116182 -6.357154 0.16432613 4.996045 -3.8729384 -1.7793304 2.9170115 3.8652372 -1.1532451 -6.9385023 0.2761819 3.2820728 -5.74551 3.303668 1.6769509 -5.1550107 -11.5618305 9.177495 0.14846963 0.98677653 -5.8509264 -5.845757 -3.2314641 1.7705346 2.8349094 -1.703927 6.72294 1.0605913 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.79756767 1.1505305 -1.8160192 -3.201917 5.727886 1.83897 -0.18520994 -3.3552313 6.6668367 -1.0396099 -9.955624 -0.8123578 9.087671 3.437172 -0.9154456 1.8997759 1.2058558 2.5961125 -5.328588 4.320577 4.4402523 -1.588664 12.001199 -7.656433 -3.7024076 3.8020866 8.330018 5.4156423 6.8072605 2.124624 -8.801074 -3.5976233 4.2130747 -14.001405 10.092952 6.27787 -10.238258 5.2891355 -1.4398397 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946516 10.015042 -5.3307385 0.603624 3.3390121 2.5110633 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.264697 2.156281 -0.113364644 4.6722903 13.991565 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.616837 -0.45595405 3.0260868 -1.6807263 20.497828 5.0868115 -7.1629133 -1.3658766 5.8895893 8.266325 5.8334947 -2.1897256 -2.2215672 1.3541539 8.050971 7.976346 -2.394207 0.445884 -8.412935 1.2269809 -8.281725 -0.0415096 0.973337 -2.6934457 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.9580412 4.874256 0.2977135 6.3661575 1.5044874 1.233397 1.5821553 1.1576041 1.4895543 0.009337017 4.2301254 9.445969 4.5205555 -0.32026294 -1.6298763 0.15865262 0.031869125 6.067811 2.2066548 -1.6321406 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.28914225 0.018240072 2.7114751 -5.6156077 -1.0715353 -2.6662428 -0.511101 7.2859707 -2.2033134 -7.7584596 -6.551376 1.8627273 3.6862774 1.2904809 1.3951467 1.310062 2.6919453 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.4018717 -3.6738205 -2.2958236 -1.8177826 0.2472216 6.9155107 2.0941486 1.0049824 -4.1320863 -1.8529093 -2.3237858 2.428402 2.3124208 -5.580207 4.7987785 5.146044 6.4511976 0.41060445 -11.20477 -4.998458 3.5316172 -6.3629084 -4.0652924 2.0251515 0.021512847 0.7446603 -3.2730854 5.152135 2.7190125 6.547726 0.13080625 0.9979304 0.5940475 -0.19151601 0.29277378 11.654606 10.529102 0.02047409 -5.2062483 3.9324453 4.8011913 1.0244032 -3.1845365 1.3031197 0.34256095 6.616689 -7.392769 -5.4024096 -4.20241 8.56161 2.997042 1.861571 -4.7428527 13.633677 -0.8220173 2.6260965 -11.273514 -0.8736186 -3.797534 5.5342727 2.739456	Beta-D-Gal-(1->3)-D-Ara is a glycosylarabinose consisting of D-arabinose having a beta-D-galactosyl residue at the 3-position. It is a tautomer of a 3-O-beta-D-galactopyranosyl-D-arabinose.
23425815	5.162632 9.248263 3.8717182 -6.6631265 3.994429 -6.834609 -3.9430919 7.0693855 -4.1567464 5.1793427 10.138886 -7.612045 1.2958454 -1.4152017 -0.71994543 -4.624803 -2.0999887 6.6786013 -11.825338 0.8934227 -8.066719 -4.694796 -2.501219 -12.935497 -5.857436 7.5523534 -0.05704002 10.311319 -6.9880877 -6.5057755 0.37736416 -5.750262 -3.3648493 6.094627 10.499138 6.2948866 -3.3836722 15.025158 -2.8396711 4.032321 -3.2670054 -9.950551 -2.7561169 -4.803071 -10.674189 1.3580507 -0.043112203 2.9488826 -1.5148368 5.55013 11.272636 3.1097798 8.158343 5.349936 6.52276 -9.453815 1.593967 -1.3679217 -2.0366006 -4.976225 -0.15865946 -11.779291 2.8822565 13.786962 6.6581125 0.68180573 1.13899 -4.2685657 6.025389 -2.573924 0.6402948 -0.09270623 -6.2801538 6.147753 -2.7975514 3.0624108 -4.698175 8.030022 2.2884622 3.1559176 -6.7141423 -2.334579 1.449749 6.145906 0.5850496 -1.4094441 7.3238964 5.759827 14.982132 -5.380853 1.959748 5.784664 6.3638 -3.2986534 -3.1596446 -0.08880612 3.8973231 -1.4399202 7.31148 6.9804993 7.556784 6.6302667 -5.994108 -2.3115761 -9.214857 3.5296597 2.7910101 -0.3681348 4.86458 10.942862 -7.097716 2.1966481 -10.317694 -0.5917624 4.56792 1.5598456 -5.1622214 1.7356219 8.136029 8.311932 15.243463 3.0827153 -10.415934 -0.6405378 6.0471983 -18.95195 10.930317 13.604703 0.8254767 9.2622385 11.970891 -6.926868 -5.4223027 5.78459 9.147136 -2.2556164 5.700289 2.6493547 15.554053 1.1877301 -6.121725 0.35293224 0.5024699 6.110599 14.048454 -16.326447 -2.2888784 15.026487 -10.253351 1.7731073 4.6312947 2.0952077 -10.013852 1.1444079 -4.2129188 5.113447 7.173871 14.098484 16.663658 -1.2761827 -10.813741 3.0746043 -8.049615 -7.69672 10.3674555 -0.6661935 7.6360254 8.73452 -8.000269 9.054917 6.9862123 11.684172 -0.68762326 -1.8871659 -2.875178 -1.7866573 17.20808 5.0284014 -8.420548 -13.186844 0.16337429 3.1328948 -5.551253 -0.47152793 7.2141094 4.527246 -0.9945854 0.47898105 6.405424 8.138532 2.8137195 16.499166 -3.0434375 -0.83222437 -2.2809052 2.4808507 1.3665249 5.9071784 3.6067812 2.3745317 -9.257512 -1.2554307 4.7164545 5.1761017 4.0469437 -5.7289176 -0.40456808 -1.0999558 0.96610904 2.9554677 -4.953269 -2.059552 3.9597266 -9.14419 -2.725744 -0.9150836 -5.2924194 -0.7016764 12.324469 -3.8552952 -4.085392 5.769911 -4.367341 5.182023 -19.15391 -0.3417028 -6.5877323 -0.7591686 -5.769901 7.0496 0.39506155 4.784594 -3.9653912 -5.426064 2.7707267 -1.2721676 14.066494 -0.86496705 -5.5618095 -0.30257973 1.3436735 -1.987976 4.3723593 -5.7629375 7.085188 3.5509377 0.14664353 -2.123773 -3.165866 9.537064 5.6675687 -0.06561851 1.2409911 1.5878689 2.1698294 -2.7194183 5.532758 -11.608175 -6.7731395 -3.2468858 3.8665838 -4.691368 0.6723442 -6.18438 9.080232 -1.0737332 1.4868296 -5.785688 8.721444 -4.0727167 -4.8900228 -1.4173255 2.324411 -1.3443083 5.088082 13.823994 -2.7667503 -8.288962 7.656326 -2.4384131 -1.584037 -2.9313273 -7.050847 -2.604864 11.885214 2.7053607 1.6126382 -2.9718447 6.817469 4.8633513 8.4507065 3.0142019 7.1893783 -3.0170906 6.2650642 -7.2345014 0.74909127 0.9521602 4.2524962 6.0373716	1-[(E)-hexadec-1-enyl]-sn-glycero-3-phosphoethanolamine zwitterion is 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl group is specified as (E)-hexadec-1-enyl. It is a tautomer of a 1-[(E)-hexadec-1-enyl]-sn-glycero-3-phosphoethanolamine.
12076	0.2971148 5.221215 -1.4299242 -1.7910986 1.0242058 -6.4767504 -4.618881 3.2538707 -0.14496478 1.8733672 4.223625 -5.4284678 0.176951 2.08982 1.7050815 -0.8025502 0.018977787 -0.15727511 -5.7865973 3.2359405 -3.713441 -4.3494554 -0.4826863 -4.673576 -0.9128507 -0.44675645 -0.85458916 2.7655106 -2.125277 -3.7773113 -1.5572689 -1.6741256 2.283037 2.8327599 0.51141846 4.551032 0.014338903 3.2666578 1.1723335 2.1923056 -2.8976202 0.7977137 0.34146065 -1.294276 -1.2932768 0.97381616 4.1466694 -1.8271161 -2.3958118 1.0891767 4.9336076 -0.79516435 1.4929456 3.1176589 0.060138408 -1.4690416 -0.6375012 -2.5287015 -3.2555697 -0.6306604 0.7521362 -0.76873916 0.03100048 -0.23039314 -1.3658881 2.2402177 2.2518876 2.951271 -1.074682 1.9575899 1.9328556 -0.67744434 -0.9438584 0.25058663 -2.1147025 -2.5359359 -2.7821548 2.8854856 6.49445 2.890445 0.36430722 -5.0569496 -0.8967345 0.8609943 0.9230968 -2.5139208 -1.5991136 1.1480811 2.9078906 0.3427071 -1.0161444 -2.1904316 -0.28218052 1.6427907 -0.6214028 0.7634232 2.962596 -3.026429 -3.8690073 -0.09553696 -1.2882524 -0.944895 -3.0087588 -1.0141494 0.074544035 -0.69766444 0.43102998 -3.4086833 2.54374 0.1563758 -3.941309 -1.4042763 -1.8120619 -0.52129316 3.1156986 -1.2951 -0.40543675 0.45772165 1.3366914 4.116907 2.6975534 -1.6456563 -4.3492856 -4.042053 4.2516704 -1.6962641 4.555364 3.8619456 -1.2798295 0.49686658 1.1466293 -1.048681 -4.354318 2.393178 2.3223329 2.2669506 -0.061369397 -4.426871 3.8598137 2.859247 1.64086 -1.3296657 -1.1152998 2.2457101 6.8081307 -3.3062048 -0.9640458 4.6315928 -2.5036895 0.5999979 4.3309593 -2.5643003 -5.056305 -1.3760918 0.4231198 1.0644057 4.0959635 0.54782474 0.2880165 -2.005659 -2.164511 -0.8793109 -3.065693 -0.29763162 3.0926938 -3.443839 6.431643 3.2119372 -4.054587 -3.4466577 1.5032591 0.06725699 4.789511 -2.7112093 3.58479 -0.5346384 6.1374464 2.199045 -1.8658305 0.84179765 3.1442435 -1.4942093 -4.304103 -2.4453146 1.7190415 1.2454023 -4.535601 1.4384692 0.6581255 0.023690768 4.85467 0.8516046 -0.35581976 -1.1321948 -6.375368 -0.75248426 1.6967418 -0.6815932 -1.0871603 -1.7790772 -3.3485632 -4.753121 1.3339986 2.674148 0.027504917 0.14626107 2.4117327 -2.3975053 4.2091084 3.620008 -2.312513 4.819506 0.072669804 2.5653934 3.211869 -0.7108824 -1.3871464 0.7528064 0.099726334 -2.2791488 0.7338268 -3.4812136 -5.0544634 -0.8983222 -3.5036883 -0.8272049 5.4890723 -2.9050155 1.0654279 -3.5541368 0.9150783 7.223521 0.15479761 -0.63968694 -0.09297529 1.0859962 -1.559466 0.82202667 1.7450125 0.14971732 1.4634264 -3.4042177 -2.6050982 2.0060258 0.20182173 -3.1577606 4.1840887 0.60352206 -2.8710027 2.0759428 1.592933 4.1025844 3.4289744 -1.3720232 -3.956396 -0.7836689 3.181857 -4.465129 1.4350255 -5.424912 1.0456688 -2.6701183 -1.2424133 2.1215408 -3.0948493 -1.4611475 0.35276133 2.0134876 1.41009 2.598649 1.7895038 1.5117546 3.5130534 5.927018 6.714997 -2.741386 3.950701 1.1985335 0.80972904 -0.38277942 -4.2414365 -3.3356245 -1.313166 2.5341067 2.8789346 -2.721314 2.195846 -0.6334248 0.98613167 -1.2654846 4.623952 0.5706335 2.9155128 -2.6902294 2.9842381 -2.064159 0.89036286 -0.3257256 1.21315 2.5233378	4-nitroanthranilic acid is an aminobenzoic acid that is anthranilic acid with a nitro substituent at position 4. It has a role as a mutagen. It is an aminobenzoic acid and a nitrobenzoic acid. It derives from an anthranilic acid.
135397948	6.307957 6.235455 -3.2143524 -4.8324413 -6.9153047 -4.684009 -5.9170704 -0.59759486 -0.8115849 10.077793 10.128038 -9.481084 -0.5718239 14.2142105 3.486898 -1.1245413 12.209229 -3.068965 -10.466006 3.4147694 -5.906804 -9.920787 -9.21962 -2.2121353 -10.626647 1.9119105 1.1548668 20.509237 -0.9681154 -7.01655 1.4813397 2.3820865 -2.1799417 6.589953 14.937154 2.302507 -1.3820131 4.0305676 -4.7375574 0.20548224 -3.8953228 0.20310435 12.255388 -4.3282967 -4.2572517 -2.1001074 3.752901 -1.2578857 -2.1388185 6.044625 7.4711637 -4.912179 6.120217 1.8123039 3.1236691 7.502298 -0.38128772 6.1161885 -1.2008743 -2.4839592 7.0010195 -9.135264 -2.7329435 13.19685 -4.9744534 0.16600294 3.99613 3.4152396 4.30715 -5.3200293 -3.8400145 3.0938187 -8.944858 -1.6590393 4.2741823 -4.5350227 -2.8702593 13.028587 5.726193 3.7575128 -4.959644 -1.6460541 -2.0944793 9.796307 4.4054303 -7.134395 4.133069 -6.917713 15.193405 -5.4644084 3.9947004 -2.4222343 -1.8601563 1.4559513 -2.3089283 6.044147 -0.11095038 3.2410896 -4.3449507 -2.5012703 2.726377 -11.074334 -9.291347 0.22529206 4.087762 6.0403395 -8.537412 -7.7543983 -3.3598027 8.717333 -10.077537 4.2156177 0.4425254 -1.7674948 5.509892 -6.9719944 -2.38268 0.24800026 7.697733 12.158133 4.998183 4.7559996 -0.5392698 -1.0721092 8.199486 -15.056529 12.068753 6.532701 -5.576341 9.144815 5.081869 1.1726093 -12.564026 2.6518016 9.88688 2.6656415 4.147102 4.7267604 13.923338 9.567002 -9.052371 0.4571371 0.3167674 7.4636045 0.69063556 -10.400136 -7.8227963 5.6845226 -7.1319513 -1.0671355 -7.2130203 -3.625069 -10.875087 5.4799786 7.3631086 -4.147911 5.2085004 6.300309 10.175325 -5.0392036 -8.063841 4.3405666 -5.9288955 -7.1920953 -11.972871 -0.88716066 7.360743 3.3889167 -5.336171 -2.9750433 0.0784498 8.557305 -0.07580232 2.7945056 -5.454995 -4.708277 0.21145457 10.261 -4.3605747 -0.3959515 -2.7024367 6.120453 -8.56966 -0.5174372 6.7174153 1.3096522 -4.6199975 1.1982744 2.8619792 3.7388904 7.7801294 9.071299 7.431801 -8.510183 3.7175026 2.0139961 9.773773 -0.20436826 3.255913 5.3771095 3.9865203 2.160043 7.3864193 9.117247 4.2475033 5.330684 5.721233 -1.9595106 3.1061227 5.8327565 -1.2804054 -0.6800202 -5.8523192 -8.979975 3.3504035 1.3845326 2.9024289 -4.061309 1.38542 1.940818 5.4387107 -3.7265513 -6.12817 1.1561738 -0.758768 -6.2775097 -3.8931751 1.3363938 -0.94535804 7.54098 -0.56578934 -0.92894566 4.2047486 -3.5912037 4.671173 2.4522173 4.1350293 -1.5865107 -2.076549 -11.534448 -7.994584 -0.0028176606 -4.6913877 1.6511676 -7.332232 1.310882 -1.4941977 6.285106 -4.6647224 -2.8763814 2.685227 1.4773033 -1.1886365 3.146476 0.107681826 7.303016 6.423117 -4.007074 1.5013661 1.649888 -8.536087 -0.025203615 -6.6017118 0.7805298 -5.963873 -1.6555779 3.8859859 0.26355985 7.100699 -1.287317 -2.137324 -4.3533254 -4.1020904 10.732542 7.173516 -0.27237242 -1.3267174 1.6776223 -0.64155334 -7.8481417 -15.352072 -0.21193779 -1.7020086 0.6733726 2.2695007 -7.624034 -12.549544 -1.4357402 12.79405 6.6579704 5.639858 -0.22182867 14.218744 2.0303025 -5.586159 -14.339041 1.2035658 -2.1617157 1.6843184 6.6912236	4beta-formyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol is a 3beta-hydroxy-4beta-formyl-4alpha-methylsteroid resulting from the formal oxidation of the 4beta-hydroxymethyl group of 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol to the corresponding formyl group. It derives from a 4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol.
25202914	-0.72449857 4.0541925 0.34490228 -0.33709025 -0.63806385 -6.3672705 -0.9444957 -0.56701267 3.1904583 2.195975 -0.13110137 -2.55633 -3.1891139 4.8714933 0.58073366 0.6862943 3.7568536 -1.6956601 -8.5211 4.089053 -2.5401535 -5.9366536 -3.2640243 -2.0188162 -3.0174742 1.4307803 0.5774051 3.7902424 0.75512236 -1.71115 0.8520399 -1.2128587 1.775039 3.677871 6.2749867 0.6490417 -1.8191268 2.58876 -0.79199946 0.22693256 -3.975668 0.075516686 0.7213422 0.33911094 -1.3260362 -0.08722205 0.86772275 1.6650337 -0.59908646 6.4285274 2.4877048 -1.3098309 3.5842164 -0.18898088 3.5173006 1.0803134 -1.2728666 2.5404997 -1.40386 -0.85401267 0.93221384 -2.6552258 -0.38644338 2.3546185 -1.5543592 -1.2131693 1.2051948 3.1631157 -1.0231682 -3.4855838 0.1291594 2.625869 -1.9948491 0.14658542 1.4864255 -2.9199095 -4.504471 4.794573 0.63404286 0.79967976 -1.8966432 -3.1947367 -1.1276277 1.0344815 1.125563 -0.71734774 3.1476822 -0.29004943 3.9409661 -3.0753596 0.65738 -0.39930952 -0.034621328 0.4216548 -1.1537095 -0.21099968 1.3429747 2.1112618 -0.9308687 -1.9859768 2.332872 -1.017979 -5.5035124 -0.64713687 4.7865257 1.1801648 -0.88234 1.290869 -0.013477206 2.0332258 -3.4338622 -0.086059056 1.8533046 -1.1983229 5.6833754 -3.7279108 -0.9118247 1.4191691 3.562552 3.0609763 3.5550103 0.6465659 -4.853851 -1.8936464 2.20288 -5.9172177 5.526622 3.4676695 -4.2938943 3.3866491 0.9661602 2.1171937 -4.1111565 3.5413246 8.1115055 2.3090358 3.9094174 -0.24103782 5.368756 5.4712005 -2.2654238 0.24188693 1.0570086 1.7812877 6.438319 -1.5578243 -3.049644 4.967713 -4.2022347 1.1087446 3.567975 0.58727574 -5.2599497 0.72596127 -0.28847772 0.7710023 7.1341357 1.7730694 5.857042 -2.5764318 -6.057817 1.5715461 -3.2374997 -1.2749733 0.5494759 -1.8424789 9.326031 1.9658834 -3.5126185 -0.57724607 1.5238634 4.231766 2.7310283 -1.1511637 -0.856369 -0.19115704 2.923115 4.2854238 -0.8545103 1.2242942 -2.605166 0.0057066083 -4.399986 0.32387772 1.208632 -2.5386307 1.8646634 -2.0483894 1.2175546 0.0136621 2.4868383 2.8982801 1.7808176 1.5237008 -0.70620394 3.349979 1.6247475 0.51974386 0.21634346 0.6954726 0.85866874 -1.5728734 2.487158 4.141835 2.1195796 1.2444613 -0.45354062 0.103781655 0.66710037 2.931488 1.8204074 0.31396517 -1.3929359 -1.5288277 -1.0694305 1.9838705 -1.1612667 -0.28308517 0.9615796 -2.7392638 -0.044295557 -1.6734807 -0.78734034 3.7078278 -0.7900773 -3.9336069 -2.8629014 0.23231806 0.28785554 -0.9816442 0.9805685 0.11762792 1.5441059 1.5225419 -1.697917 -0.2116074 3.3070655 0.13288675 -3.312016 -1.7443435 -2.5716414 -1.9931531 -2.222702 0.0926206 2.8851678 0.2934939 -0.05800341 -0.56939334 -0.16655704 -1.4502412 2.4781883 1.440744 -2.8984458 2.766069 2.4428856 1.9446306 1.9579825 -4.790976 -2.2936785 1.5550102 -2.660936 -2.352832 -0.31808224 0.17339574 -1.0134783 -1.4131763 2.862185 0.1981175 2.6490107 -0.36330876 0.4495663 0.17762561 -0.97604525 1.3689275 4.990197 4.451022 -0.055406123 -2.2560766 1.3961496 0.66233313 -2.0082467 -1.8306351 -0.29385003 0.616113 3.7154658 -4.009673 -2.4598541 -1.7887702 4.9338236 2.6079779 0.05580941 -2.8124263 7.0301433 -0.6914267 0.42245772 -5.668837 1.2073816 -2.2397592 3.13549 2.1859264	Validone is a member of the class of hydroxycyclohexanones that is cyclohexanone substituted by hydroxy groups at positions 2, 3 and 4, and by a hydroxymethyl group at position 5 (the 2R,3S,4R,5R-diastereomer). It has a role as a bacterial metabolite. It is a cyclitol, a hydroxycyclohexanone and a tetrol.
86290096	3.9358096 6.5799155 1.2209446 -5.4339104 -1.647395 -6.686247 -3.8890836 3.0030763 -7.211374 6.2412605 8.942621 -6.6919403 4.0814905 2.773707 1.9060948 -4.251699 4.049288 4.9047575 -11.54515 3.333507 -3.3072445 -3.5774415 -0.9303614 -9.595506 -4.8606143 5.640106 3.663971 12.0314045 -5.8272796 -5.963299 -1.6821027 -4.111338 -2.3970861 5.617896 10.387672 7.060108 -1.2315786 7.850001 -0.35854405 5.455327 0.44700184 -6.1492896 -0.39462164 -1.0875227 -8.054149 2.307968 -0.91840315 1.3757918 -2.1049647 2.6673884 5.991683 4.6521096 5.03376 5.3173313 1.7984818 -4.423644 -1.621598 0.70692146 1.7608173 -4.7298465 0.37200302 -8.227336 -0.92708886 9.90674 2.6802642 -0.4309673 1.7385011 0.09901442 5.1586843 -7.387718 4.812115 -0.24622114 -5.7479267 2.5275438 -1.134427 1.4585044 -5.1779833 7.219794 2.5248332 3.191927 -4.257123 -0.7403851 1.3257813 9.0531025 1.6033409 -1.5376148 -1.9318423 0.39622557 9.22016 -5.524716 2.916429 3.4743252 6.847871 -1.4216127 -1.2494584 0.50846744 -0.23352832 -0.11039288 1.4906595 2.868085 3.8533943 1.1546671 -5.6305103 -2.2114708 -5.7088575 5.567949 -1.87121 0.7589603 4.0336576 7.0528417 -5.5535393 0.8803259 -10.136436 -4.2366037 -1.254764 1.1694391 -5.2531013 5.403081 4.8993163 9.02507 11.261059 1.0557197 1.0716726 1.0357871 6.501785 -15.897349 7.7166123 10.53355 -3.9130304 7.323332 8.907395 -5.457159 -3.8445153 2.132913 6.886814 -5.019235 1.9699025 1.7309515 11.910178 2.8703322 -4.1031265 1.0553753 3.1993072 5.225865 8.641872 -13.52785 -4.5272446 7.4449315 -6.6097436 -0.68570256 -0.7065933 -1.7789291 -8.711788 2.837022 -1.007196 1.5139639 0.8699235 8.990555 13.135263 -1.650517 -10.437225 5.8516707 -1.0888907 -5.492609 6.7496443 0.24445021 4.2010303 9.01372 -3.5814173 5.0294843 0.9919599 8.723563 -1.4512198 2.8180408 -2.5834398 2.3118443 12.92996 4.1123934 -6.966694 -6.3580556 2.3419616 1.3870766 -6.9461546 -0.32453525 6.344817 4.1674867 -5.1149364 -1.5367253 3.975312 6.4583583 3.5785606 11.097044 1.2863648 -3.5119264 2.3088028 5.487941 6.3009014 3.7304268 6.0651317 1.2979691 -1.3653111 1.6128902 2.431093 0.61545295 3.2613173 -4.4894853 0.94873834 -4.1714373 3.378417 -1.8882848 -2.2378767 2.380564 5.157806 -8.654892 3.813958 -3.3035305 -1.5857536 -5.2100487 6.8459425 -3.318014 -2.603703 7.898408 -4.372076 4.7953925 -13.838656 3.0380557 -6.8309703 1.2367482 -4.0629463 5.802087 4.1650476 1.9977138 -0.8989006 -4.412437 2.5394166 -1.4063776 7.927247 -3.3915062 -6.8564672 -6.522888 -2.7624786 -1.6997383 1.3051283 -3.2769203 0.70167863 4.21272 -1.5979239 -1.5235474 -4.212594 7.8064413 7.404802 1.3907392 -1.2222229 2.1638534 2.749144 -4.3387327 8.537969 -2.3374887 -7.50881 -4.0340915 3.8073597 -6.1084104 -2.662884 -3.212471 2.8681211 2.6299977 7.1868525 -3.4941022 7.095148 -3.180598 -5.0864406 -2.0281086 1.1075321 2.6232052 0.021107115 10.667997 -1.4681823 0.9837148 5.2664976 -4.8589 -7.057087 4.7806478 -3.3885758 0.46789223 7.3572917 5.0077 0.48581204 -2.2189176 7.710406 5.8675547 6.075802 1.6726841 4.6709924 -1.4599671 1.8824164 -2.1758072 1.9736022 1.8891445 4.0126543 2.8066854	10-HPO(6,8,12)TrE is a hydroperoxy fatty acid that is (6Z,8E,12Z)-octadecatrienoic acid in which the hydroperoxy group is located at position 10. It derives from a gamma-linolenic acid. It is a conjugate acid of a 10-HPO(6,8,12)TrE(1-).
17596	8.193275 11.528443 2.257893 -3.7502806 -1.1867131 -7.6560974 -8.936995 5.229856 0.57838506 5.130669 14.26485 -7.4891586 -1.4576374 2.9618707 -2.1591382 -1.9474102 -0.7303984 1.0855763 -2.5222168 5.950492 -9.19124 -1.7633419 -7.707071 -3.7161279 -8.32509 -3.5496438 -0.6123836 3.1700215 -3.9884439 -3.7172902 -3.8098354 -4.1310544 0.9956728 3.012695 2.3211045 3.815159 1.0926667 5.8863597 -0.1962647 4.3271217 -5.408635 -4.8521295 1.2257657 4.9360547 -0.5878966 7.6668963 7.0463443 -4.83265 -6.811001 -7.0154576 9.9492655 -4.1916347 1.9674149 4.5858297 0.73176146 -2.5525742 2.5648382 -0.026872039 -9.564497 -0.11208582 8.18167 -0.6888663 -0.3895108 -0.3463433 2.5246649 2.0831695 4.2907124 4.3796916 0.49540082 -0.30071586 1.026721 -6.5365725 2.9133978 1.6635871 -0.9280156 -7.588371 0.76224923 2.8966227 13.533255 -2.5320792 -2.281035 -11.628361 -4.7014318 4.9312496 2.5349176 -9.344853 -0.1916731 4.5079336 5.894035 1.1687772 0.060637627 1.4467688 -0.69667053 1.1511283 -9.102979 6.3630595 4.445589 -7.8005266 -1.9969938 2.5136387 -0.104467764 2.5628643 -4.1031594 -0.08175493 -4.631347 -1.3030317 0.9940557 -4.698324 4.0215235 4.0561457 -8.923059 0.15990855 2.941806 1.6107267 5.357185 -2.238153 -12.309356 -3.317135 4.517416 3.4314344 5.971969 -1.5211368 -8.625633 -7.9928856 5.8273964 -2.4082017 7.597746 6.8148055 0.118877225 2.3794308 -6.7237673 -6.9723554 -7.528146 4.7867684 -0.59538627 1.6060213 9.780271 -7.7089605 7.1408806 1.3339677 7.399476 -1.5497973 2.9767165 4.9226127 8.710494 1.9998227 -2.308953 17.297531 2.8145504 -1.0559398 1.6462182 -0.9833419 -1.5770344 -8.403091 3.350916 1.2125347 3.3322506 3.902602 0.8506139 6.1468515 -5.903991 -0.55196124 -12.65884 1.6639351 -0.9606007 -7.7360387 8.740091 4.376048 -10.283304 -6.235777 4.5825644 1.6029856 6.1457686 -8.030504 7.3342743 1.2606745 11.589449 8.071262 -1.0416474 4.32593 -0.1579484 1.4303625 -5.1495757 -2.2876859 -0.124048136 1.8562292 -4.257167 3.7947667 1.7749441 1.0954369 7.9212437 6.799311 -1.0455934 -3.8981752 -12.618874 3.5349288 2.097646 -3.34796 -1.3306919 1.8818369 -4.0978336 -2.083165 4.055461 4.94213 3.314322 1.528881 5.6283636 -4.354333 4.087322 9.3137455 -3.296741 2.4806173 -2.3396409 8.248079 1.575955 -5.5662546 2.5369234 -4.5396028 -5.4475613 0.06494809 3.698317 -5.1968107 -2.7986062 -5.516574 -1.1046493 -6.0677414 11.547161 -10.785673 0.40532172 -5.9078236 -2.7411878 5.1642156 3.4376993 4.959393 5.3705187 1.7607156 -5.5041575 4.765625 3.0066283 1.8178228 5.3836493 -9.935419 -7.3618417 1.6336974 1.1460171 -1.7849606 8.670236 4.6915126 -8.310636 4.2063785 2.4070222 9.517605 11.96422 -3.893715 -8.103489 -3.581885 3.930902 -8.565611 0.85717756 -9.375946 5.400869 -1.4579487 1.1839185 1.6368918 -4.9533567 -4.50275 -2.2848744 4.01869 6.8713975 4.91684 3.9455366 2.741958 7.4524374 7.1581564 12.864086 -4.523453 8.292426 -3.798001 -2.245722 -1.6952263 -6.5756664 -2.1255884 -7.7392516 0.22198431 6.59132 -3.6563802 -2.4177046 -1.7472429 -1.6774256 0.7750298 10.912913 3.181828 6.0657434 -7.915853 9.229486 -0.82120985 -4.257152 -0.34421772 3.281053 -0.10693097	Octogen is a tetrazocane that is 1,3,5,7-tetrazocane in which the hydrogen atom attached to each of the nitrogens is replaced by a nitro group. It has a role as an explosive. It is a tetrazocane and a N-nitro compound.
6971033	-0.8519724 1.3226839 1.1765447 -3.8455853 -0.06719038 -6.172276 -1.8767004 1.966606 -1.8696244 1.6417656 5.835206 -5.0820613 1.0987813 2.8496037 1.8157973 -0.6987241 -0.63985854 0.879782 -5.132903 1.9681265 -5.379568 -4.3937364 -1.9070082 -5.027325 1.3774471 1.1957737 1.1203068 3.6800928 -1.5744007 -2.144113 -0.9508556 -3.8188725 1.4109379 1.9073876 0.83051556 1.8418537 0.62035394 1.5677569 1.2065055 2.3242142 -2.508088 -2.4713707 0.43119848 -2.472901 -0.97379756 0.011851974 3.9065487 -0.8390784 -1.0447325 4.834634 5.3119 0.63511795 1.8888069 2.6871593 0.16627227 0.25748852 -1.5876985 -1.9540461 -2.226882 0.16941848 -1.5913893 -1.4239589 -0.14108367 1.0318433 -1.458181 0.70628726 1.0899168 -0.44440812 0.03024961 1.825551 1.6601237 1.0982994 -1.22424 -0.17474525 -2.9629276 -1.8603266 -3.2276368 2.6485207 2.178405 4.413056 -0.3628462 -3.2652583 -0.21922152 -0.16662776 1.1833332 -1.8559853 1.1571894 1.3038338 2.6557117 0.56139326 -0.29845747 -1.8634986 -1.2303543 0.011027031 -1.1173486 1.5097998 0.74681664 0.4127499 -4.7852354 -0.4566825 1.4968309 -2.0334566 -4.56656 -2.447526 1.855015 -0.4839898 -0.12916997 -2.3899157 0.7891833 -0.27522248 -2.3803346 -3.0676365 -2.170171 0.4090679 4.622559 -2.116583 2.5355787 -1.0222477 2.5422482 2.9246974 2.9562914 -0.50184304 -4.5195003 -1.3866109 3.4175034 -3.8680038 3.102833 5.5847206 -0.696634 -0.43499365 3.437744 0.77635455 -4.9932804 -0.12780353 4.2040324 2.9236097 -0.62372804 -2.8400512 4.8104367 1.0966623 -1.6895661 -0.8236023 1.1060717 4.589687 6.6610327 -4.8687105 0.5247576 1.3211633 -3.0437634 1.5326921 3.760467 -0.5236363 -8.013089 -0.100683 -0.88895404 1.4187983 4.4662395 1.4387589 -0.011507526 -2.317339 -2.8597927 1.2141249 -0.3090009 -4.008687 3.7570786 -4.45674 6.809702 1.6731825 -2.6791778 -0.36397868 -0.5929572 2.2063112 2.772815 -1.717909 1.3864522 -1.8114665 4.544436 0.7903927 -3.0938787 -2.4933643 5.221671 -0.58960974 -5.288027 -0.7810778 2.5294375 -1.4100417 -3.9256244 1.7090892 0.36894807 2.642826 4.836405 3.1172352 0.23489569 -1.4061711 -5.8839326 1.0735373 1.1470351 0.19540432 0.1976878 -1.2942556 -1.8626059 -3.9839811 1.3478835 1.9751964 -0.805082 -0.6844592 0.9637937 -0.49572086 3.3385372 2.4396257 -1.1728417 2.2758327 -0.29291633 -0.06764051 2.1044354 0.3285907 -3.5321703 1.1986147 0.78773683 -1.5692991 1.5133623 -2.1680481 -3.0336862 0.18290584 -5.5851917 -0.8645358 2.3884096 -1.4295146 -1.9503305 -0.35028222 0.89234126 5.564542 -0.58531964 -1.7579659 0.14375101 -0.45074448 0.29007697 0.06978592 0.69912153 0.19550343 2.1612413 -1.7291043 -2.1807377 -0.8489416 1.8243577 -2.6288812 -0.46207443 1.1352271 -3.0425997 2.4129224 2.2061086 4.3603888 0.62007725 2.3156064 -2.6310194 -0.16282415 2.2257442 -5.6205173 1.8506786 -2.2400966 0.83376217 -3.0193696 -1.2657129 1.069358 -2.73552 0.96544325 1.4084185 0.8805484 3.666578 1.8004094 0.40269017 -0.2317051 0.85070896 6.2151 6.1966953 -2.3286207 3.1301847 2.7385209 -1.0579634 -1.103306 -4.1104503 -3.6386511 -4.340182 2.1891627 5.1610956 -2.3561914 1.4498569 0.42908838 4.21789 0.42682755 4.465143 1.4423412 3.31701 -2.3179955 0.15489611 -3.037942 0.85889137 -1.2540092 3.1211524 1.7912757	L-dopa zwitterion is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of L-dopa. Major microspecies at pH 7.3. It is an enantiomer of a D-dopa zwitterion. It is a tautomer of a L-dopa.
10290811	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Xenon-129 atom is the stable isotope of xenon with relative atomic mass 128.904780, 26.4 atom percent natural abundance and nuclear spin 1/2. It is a xenon(0) and a xenon atom.
52929655	5.5935783 10.745825 3.6828213 -11.783836 4.2466793 -9.214762 -4.714631 10.52727 -8.701052 7.0397954 12.624706 -13.546985 2.692127 -3.7363462 -2.6633894 -7.043821 -0.9692986 11.226773 -18.398073 0.53495157 -9.935057 -6.0660625 -0.8382116 -22.001707 -6.799596 12.801502 -0.14113699 16.908024 -10.991818 -9.342003 1.5325521 -7.1372714 -2.4045532 10.361454 14.801221 10.429445 -7.5764747 25.338451 -4.2220097 9.795613 -5.153936 -15.112704 -3.0674026 -6.588687 -19.129417 0.46927863 -2.5323505 4.7932925 -1.6969166 10.542667 14.47686 6.4980006 10.871435 9.566328 9.582539 -13.932934 1.6544563 -2.7124133 -1.1745267 -7.6184773 -2.8381646 -19.452639 3.1746569 24.629322 10.655424 1.7392476 -0.8372683 -4.0697174 9.090043 -3.3710835 -0.30669641 -1.7990357 -10.013345 11.635289 -3.3295326 2.7892108 -3.9697165 12.6010895 3.2556896 3.2500105 -11.1045065 -2.8208885 0.7933884 11.365861 2.10917 -0.48343438 8.10537 6.191595 23.712305 -12.078976 3.8198211 10.101668 11.791187 -3.6896496 -0.8083254 -2.0627954 5.8762794 -1.9066229 12.129966 12.974637 11.483716 9.445552 -10.086575 -2.1080005 -16.549242 8.117196 4.5806417 1.0758662 7.292874 18.291256 -9.817126 8.231974 -15.731282 -2.5981226 3.3627949 -0.16223967 -5.3500066 5.7260365 11.434797 16.464935 22.273285 6.140419 -14.030921 -0.7300186 8.755866 -28.806171 15.793276 21.11995 1.5692534 14.196244 21.1255 -12.414946 -8.605003 10.082609 15.508896 -4.6572824 9.589263 5.379004 24.61543 1.9147938 -11.806614 2.0860322 0.2046246 8.227158 21.086937 -28.186424 -8.716678 22.311438 -16.95243 3.0534432 7.110382 0.97500396 -13.840248 4.379355 -9.841499 8.207348 11.549704 20.959564 28.203545 -3.0250616 -18.58725 4.0580487 -12.725747 -12.76972 14.530319 0.9003964 12.360874 16.280602 -10.328237 13.067729 9.923553 16.465158 -1.4468219 0.58916944 -5.18525 -2.035314 26.433662 8.237283 -19.442358 -21.252018 1.1110445 2.888233 -8.398659 1.77927 13.534591 8.761584 -1.995702 0.5848621 9.560788 14.050611 3.751556 24.29357 -3.424285 -2.0597339 -0.7435261 3.5136719 3.2919168 11.375036 6.9643645 3.171455 -14.10345 -1.8020866 7.9666643 6.7664714 5.308159 -11.506164 0.9225875 0.10474928 0.7245804 3.428076 -8.58071 -1.9780802 8.617691 -16.788393 -0.16872531 -1.6505637 -11.032086 -1.5525624 18.492756 -6.0142837 -7.687989 10.597135 -9.648925 9.574216 -32.40271 2.8081503 -10.248529 0.45307606 -11.186503 11.57045 1.9712472 5.301936 -9.826175 -8.535659 1.2356505 0.7257841 22.167067 -0.7779286 -9.085373 0.30541873 -1.1163517 -4.2504764 6.1901584 -5.4912586 7.177134 5.990261 3.2055771 -4.950234 -5.6870933 14.562503 10.514016 -2.1813643 -1.3254164 2.179735 3.3293374 -4.559172 10.399441 -16.003637 -12.02161 -6.5738387 3.2496855 -9.860426 -0.7882968 -8.022227 12.747643 -1.477346 2.243295 -11.657698 12.841304 -7.253095 -9.148095 -5.853191 3.839172 0.99584615 3.7689986 23.384779 -7.832674 -11.524557 13.470609 -6.810175 -6.8405247 -3.0276709 -8.105183 -4.5385275 15.961435 6.558322 4.19471 -4.6599255 11.248592 9.39048 13.430983 3.02 11.302405 -1.6086563 8.513616 -12.216835 7.5332766 0.9503515 7.1170673 10.348561	1-palmityl-2-oleoyl-sn-glycero-3-phosphate is a 1-alkyl-2-acyl-sn-glycero-3-phosphate in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl respectively. It contains a palmityl group. It derives from an oleic acid. It is a conjugate acid of a 1-palmityl-2-oleoyl-sn-glycero-3-phosphate(2-).
45480536	-0.17024082 3.2906597 -0.40700817 0.099529184 -1.843675 -8.218477 -1.2859954 -1.1378857 5.7723427 2.2510226 1.4220378 -2.3036616 -3.9985638 5.109915 1.975252 -1.0325522 5.138092 -2.7673821 -12.213147 5.78316 -1.5258248 -9.178652 -7.147127 -1.0595038 -6.0353484 1.1312606 -0.1459305 5.20118 0.9678 -3.909469 3.189851 -1.9751267 2.3880901 6.2379293 8.81924 -0.43983334 -1.9375011 4.7824407 -0.2763649 -1.384722 -6.0829678 4.9612017 2.303676 -0.64629275 -1.5331182 -2.9731896 0.50985664 0.74082696 -1.6553006 7.738028 4.151785 -3.3140578 4.7462325 1.0921955 5.6136327 3.83798 -2.2768447 5.3108754 -1.9649769 -0.6660454 4.301958 -5.2128534 -0.7537029 8.166913 -3.7712958 -1.5805296 4.010217 3.7266607 1.2364492 -3.89658 -0.968976 0.96165776 -4.784444 1.732377 2.6522288 -1.97264 -5.97042 5.803728 0.27558252 3.1777656 -5.5081544 -2.968352 -0.8984959 2.618793 1.41102 -3.051276 2.2177358 -0.63234913 4.6128426 -1.3085182 -0.028841734 0.109218016 -0.85788554 1.7610472 -2.1854315 -0.2713082 3.3212864 0.077558205 -0.8277345 -3.5184326 4.3202786 -2.7760632 -6.242814 -1.1323363 5.7342496 3.9962535 -0.66854304 -1.915164 -1.0213503 2.7585695 -2.1089122 2.7713737 1.6267903 -1.0773668 8.573138 -4.5264444 -2.1667187 2.2359593 6.803986 3.575054 2.57029 2.4972372 -4.7094574 -2.5291507 4.7281957 -10.168982 8.060171 3.8970504 -6.232906 4.645758 -1.6148819 3.6523936 -7.32359 7.383375 11.284186 2.0608454 2.5703769 0.75347096 8.148351 6.7126403 -1.2908689 -0.706046 0.96244514 1.9037521 6.612757 -4.6647644 -4.6087203 6.704352 -5.6644216 -0.63999337 1.5214534 1.5259608 -4.351048 1.8668268 1.7335682 2.5231764 8.553194 4.246851 7.762986 -2.81469 -9.026303 -0.211572 -3.5703084 -1.3251178 0.4374116 -1.7358199 14.428825 5.058647 -7.21424 -1.5579877 4.330585 5.0367494 3.9038248 -0.42170486 -2.8250139 0.08861771 5.559963 6.1476035 -1.844316 0.19655038 -5.523084 0.5532536 -6.8889227 0.47336817 1.7915308 0.39548054 -0.27203533 -2.2265766 2.9322176 -0.9496702 4.5817084 1.390024 1.4915257 1.78709 1.9081059 2.327096 3.2350135 -0.27951753 3.21196 0.08894336 -0.26990193 1.4582725 1.903529 8.118623 2.7253885 -0.6908732 1.935813 -0.16529477 1.624582 3.695413 1.1317967 -2.2688878 -4.120765 -4.241834 -1.0781804 3.2015777 0.16098249 -0.5694064 3.0423665 -1.8951695 0.5849402 -2.8262312 -2.5262454 4.7826304 -3.2806523 -4.0726957 -3.9712067 1.8035232 1.4264797 2.6089895 1.2892295 1.6390884 1.2886119 1.5338602 -0.27898827 0.83896637 4.216249 0.7456869 -7.5523744 -4.6698933 -1.2098429 -1.3240293 -3.747796 0.778702 3.0777712 -1.6276186 1.567287 -2.162685 -3.1392782 -4.0121074 3.264801 1.3361273 -2.824205 3.2381907 2.54111 4.9132824 1.3554068 -5.817894 -2.7628763 1.8244877 -5.5437336 -1.8824911 0.108659446 0.61944187 -0.2609326 -3.381063 1.8950856 0.38356552 4.5805216 -0.57227063 0.55452514 -0.61373717 0.3180344 2.1740518 8.826868 4.414949 0.49098176 -0.6974997 -0.10655162 3.1591866 -2.8314257 -1.5741915 0.7212723 2.8196106 3.323239 -4.335957 -5.5333233 -2.280119 5.168857 1.3178952 4.0227156 -4.0000343 11.140862 -1.4170345 -0.080693305 -9.34778 -0.36035857 -3.4839513 3.2217946 3.5071566	4,6-(1'-carboxyethylidene)-3-O-methyl-beta-D-glucopyranose is a monosaccharide derivative that is beta-D-glucopyranose having a methyl group at the 3-position and a 1-carboxyethylidene group masking the 4-and 6-positions. It derives from a beta-D-glucose.
440878	-0.15535241 -0.20541914 -0.5260741 -0.35599685 -4.0368404 -1.9333124 1.2483283 0.8710857 -0.07556399 2.4970055 0.740499 -0.38810495 0.7605763 -0.33438775 0.0798403 -0.9862648 3.8129048 -0.69796526 -3.6001427 0.86493874 -1.348501 -2.4889054 0.112433955 -3.4349258 -2.183266 -0.9626708 1.4661368 3.4724524 -1.4753808 -1.9415091 -0.86084837 -0.20780921 2.0169399 3.682557 1.1744198 2.3239224 1.4965619 0.97748137 0.693033 2.6766298 -0.5579555 1.5112407 0.58849216 -1.4527824 -1.9597031 0.5412022 1.8430184 -0.18876857 -1.0298156 1.7790937 1.9540703 0.09246896 1.6162398 1.4830799 2.1846285 3.174564 0.25562173 -0.28697124 0.33333293 -1.4595658 1.7264246 -2.296533 1.6087639 2.992165 -2.4377356 0.7025323 2.1463888 0.4312658 0.93774927 0.96431446 0.7711444 2.5089126 -3.3177047 0.8762545 -0.2777342 -0.42507115 -2.1369827 0.0067159086 1.4485607 0.66125333 -1.304013 -0.7772772 -0.060985163 1.8131092 1.7754185 -1.9068441 0.13920373 0.97819936 1.6356221 0.3525591 -0.8591045 -0.9652416 0.39920166 2.4598587 -0.45533538 1.3106397 2.271322 -0.03353969 -0.5199695 -0.24436228 1.4656852 -0.18499228 -0.5780814 -1.083631 -0.58736163 -0.34605753 -2.4565048 1.7684972 0.90727055 2.4854517 -1.0560459 -0.9449696 -2.6027634 -1.7892776 -0.7606172 -0.32107285 0.2075448 1.5490268 0.38768515 1.772483 -0.7369971 0.0776571 -0.16302088 -1.1403842 -1.1945153 -1.3029845 2.8898315 2.742774 -0.78626937 2.9245923 1.1199704 -0.041500986 -3.845894 1.5430263 2.4527376 0.49546814 0.28342968 1.4519393 4.9448333 1.17166 -2.522755 -0.33497408 -0.12402043 2.2227986 3.6507015 -5.362385 -2.4100447 1.9441 -1.4011734 1.1746194 -0.08976039 -2.1001177 -3.0532146 1.9862337 0.34483486 0.48418 1.7453296 1.3921368 2.5469742 -0.8899728 -2.1724424 0.9464359 -1.3175004 -1.5791142 -1.8581519 -1.1000793 4.6410704 3.351981 -2.7481933 -0.41436857 1.3396096 2.666376 1.4264836 1.20701 0.7129686 -1.6193714 3.9467442 4.2528534 -1.6905593 -0.34289634 1.9212315 -1.9505228 -2.7755969 1.2027527 0.5797174 0.42581102 -2.1462228 1.3287995 0.020933226 0.05618891 2.3951874 1.6011692 2.2692642 -1.1268723 1.5170512 1.7396474 2.1555612 -0.46919838 0.569652 0.2841276 -1.9662082 -0.5582497 0.98825705 2.0116997 -2.2355328 -0.02570543 0.8782612 -0.42978078 1.4422157 1.3421988 1.8097202 1.0390666 0.0922557 -0.098627284 2.561642 1.290274 -2.0600517 0.22786373 2.278224 1.6919707 0.81629354 0.45775172 -1.8415468 1.2291714 -3.2219145 -0.7598817 -0.5641643 2.2736533 -0.38903967 0.5581045 1.6149971 2.4135303 -1.3546746 0.007749647 0.31311142 1.2131877 0.353289 0.03109501 -1.6934148 -1.5126156 0.8169058 1.1482202 -0.37106436 -0.1289461 -0.17329253 -0.6818099 0.3130149 0.09519458 -2.4138086 -0.74806154 2.1590056 2.1735592 0.7238814 1.6518611 -1.4393331 -0.10486649 0.45712924 -0.80056167 0.4149101 0.050762966 -0.6704868 -0.40953568 -1.0485195 -0.61106104 -0.5990986 -0.033101097 1.5697799 -0.17370424 1.507335 -0.9193474 -0.48928404 0.0015810952 1.3110919 2.4100392 1.7753048 -1.0956396 -2.5110142 0.7264273 -0.8898665 0.06143485 -3.3506699 0.7246334 -1.2617668 -0.46042466 0.99214655 -1.9497 -0.4116975 -0.36573282 1.6697849 1.2812406 3.9569345 -1.3529998 3.2927363 -2.0199044 -1.079398 -3.7485902 0.45564562 1.5488653 2.6523015 0.48293105	(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid is a 2-acetyllactic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (2S)-2-hydroxy-2-methyl-3-oxobutanoate.
62296	2.4155877 6.5817046 -2.4711604 -4.12905 1.2386365 -4.7579017 -7.344192 3.4931288 -8.549547 6.0839367 3.592545 -4.0326777 -0.18017645 6.6460195 2.135365 -2.6086965 4.909816 1.6232071 -5.970971 5.829719 -5.6333647 -2.2195487 -3.927377 -7.252065 -0.85502267 1.2368091 -0.80439913 7.682827 -1.6488805 -7.447267 -0.9895716 0.5555257 -1.6718346 4.907063 3.1938524 2.3473163 2.0440073 6.484058 -3.7976809 0.03637672 -5.5734606 0.5947285 6.8228464 -0.80673397 -3.92127 -0.8429731 6.372844 -5.726144 -1.0813129 1.1236647 6.6063476 -0.30229616 4.761714 0.06621923 -3.093682 0.27951422 -1.1475544 -3.813124 -5.515915 -0.27618456 0.8944966 -2.8663251 1.2424518 8.531039 -2.2895815 3.9510288 -2.7544591 -1.802304 -0.38055778 0.782439 -1.743933 3.2741756 -5.4406157 0.5120684 -1.8208559 -2.9874995 -2.531283 7.2636185 6.2168097 6.542371 -1.1361673 -2.9761765 2.140131 3.851321 0.101717785 -3.6909308 5.495685 -1.0498222 10.466791 -1.9219812 -1.5361553 -2.7482173 -2.449766 2.116952 -2.8422441 3.67321 -3.6013455 -0.7282386 -2.9232213 0.36013845 -0.8460834 -6.4646273 -5.647602 -2.3511748 1.8645774 2.6680071 -0.6574836 -5.8366246 -1.875429 5.040248 -3.6917794 -3.2744894 -7.1003413 -3.349926 6.0946894 -5.553722 4.1098633 5.15469 -0.42672768 7.2029862 2.2749188 -1.0263585 -4.379933 0.904588 8.610593 -10.83673 8.630536 5.9413567 2.0093486 4.6585917 8.868917 -1.120391 -12.154884 7.1591268 8.470821 1.938226 -0.36412528 -3.4859712 2.6644678 3.6315734 -5.1036267 2.517873 0.9069221 2.025117 7.951664 -5.397261 -2.3998892 5.6060343 -7.306297 3.291537 7.0554004 -5.873799 -7.791632 2.2387676 -2.1680956 -3.2894294 3.6864846 0.9875258 5.2697678 -8.10776 -4.1912994 -1.1523746 -9.46035 -3.0415668 0.05716461 -3.498687 12.538565 5.802974 -3.2267532 -1.1826802 0.38144034 -0.09531507 7.065874 2.4207823 2.11617 -5.0006204 4.704622 3.369789 -9.479704 -1.6633531 7.629026 2.3449354 -5.67358 -0.5349934 4.9844275 0.09999193 -5.890808 4.6932817 -2.877411 0.43553627 10.483854 -0.17387435 0.8781259 -2.4402945 -3.0085504 -3.3394961 3.2120967 1.3128119 -0.22155148 2.4507227 2.6253748 -9.058015 2.0025218 3.2326782 2.8131473 1.6296791 2.8490193 -0.97376984 3.4518743 4.7777343 0.8277503 5.0536966 4.0538297 0.57309157 5.4622293 1.8839731 -2.3279753 -0.64008754 -2.620628 -3.0819712 3.1882071 -6.574421 -5.289196 -3.6440094 -8.209275 -0.79377097 2.5970156 -1.4212976 -0.21923709 -1.1420985 2.5444188 3.8840528 2.32653 -2.020867 -0.2742688 2.46658 -1.894285 0.49279574 -0.12456265 -1.7770337 0.25560004 -5.444681 -4.4534063 0.46889853 -3.1658075 -2.733847 3.396676 1.002758 -6.2853065 1.4700931 5.166211 5.589845 4.296904 0.3062503 -3.3583357 0.8847679 5.560502 -3.8931682 -0.2583527 -6.3233385 -2.1620946 -0.8187597 -6.389126 1.4300387 -3.7111704 -1.0801481 -2.0274737 -0.110470444 3.4084456 6.12396 -1.5143912 -2.18947 2.0630202 5.2470274 9.835631 -5.913863 -1.7844307 1.8130392 -3.0617423 -2.7924557 -8.761334 -5.593634 -3.294742 4.461287 1.3616288 -1.987057 5.2775564 -2.7368712 3.3717005 0.030066296 1.9495668 -0.36222497 8.205482 -2.543919 1.4025837 -8.395286 1.8554373 1.5340157 1.156043 4.421285	3-methylthiofentanyl is a piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 3-position and an N-phenylpropanamido group at the 4-position. It has a role as an opioid analgesic. It is a member of piperidines, a member of thiophenes, an anilide and a monocarboxylic acid amide.
5284654	-1.7666122 3.4909456 -1.7654378 -3.0422282 0.6474203 -6.5363407 -6.3324027 3.2291703 -2.809637 1.159105 7.3060956 -8.640449 1.1798245 12.524847 5.337842 -2.9783647 4.3907385 0.7286979 -10.531796 4.3514404 -3.9418893 -4.1442204 0.88399506 -6.6068726 1.5095638 -0.9835003 -1.63927 7.765674 -3.584824 -2.9961765 -0.72136176 -1.0719926 3.790485 3.6404636 0.20041424 4.6573896 0.8392261 2.8155208 1.0490237 -1.5101149 -0.7481226 1.8965127 0.19168106 -7.1678314 0.9486228 -2.821959 8.2801895 -4.3419156 1.8227029 5.1195025 6.095091 -0.13080359 3.5372376 4.841297 -2.1776247 0.61366665 -4.953487 -6.6992855 -4.6389894 -0.6263606 -3.1819165 -1.6273942 -2.6175187 2.5408256 0.06940507 0.3928115 0.047095083 1.2850451 -1.2708168 4.0534363 2.0924337 -1.5153147 -0.789001 1.3762698 -2.0509477 -3.294582 -6.0633554 10.004387 7.2671037 7.609731 1.5170734 -4.5696125 1.1839864 -0.29702207 -0.36960983 -0.6099704 0.33448634 -2.651626 9.293239 -3.4619195 -1.6932003 -5.968987 0.037334874 -0.75356525 2.132259 1.5914657 0.7672389 0.90625 -4.5432773 0.59551275 -2.3614025 -6.640766 -7.06107 -2.3262138 3.87264 2.9445162 1.2057602 -5.5044956 1.8730608 0.5540467 -4.6400337 -3.0181289 -4.4883733 -2.125849 7.047473 -4.065612 3.2379122 -0.57085955 2.3836331 6.9424386 4.0116024 0.005469229 -5.0920506 -2.0864484 8.478437 -7.445938 4.7762346 5.331681 -2.3227415 2.537698 5.5137844 1.3394989 -7.864643 1.3797264 9.412809 4.9926457 -1.8199868 -3.0732353 2.6430023 7.19623 -3.4253848 -1.3483093 -2.2308805 4.6736093 10.113937 -6.2321467 -0.9447375 0.8354166 -6.8454432 1.2754236 8.9942255 -3.9223626 -14.109242 2.7072518 -3.880244 0.71274084 4.412169 1.0096087 1.0099645 -8.55511 -2.3558629 0.7173379 -2.5242906 -4.261375 9.484888 -3.1655736 9.980639 5.539243 -3.4274333 -3.508847 0.7145102 2.314673 6.0615706 -1.1979672 1.769321 -2.5283673 4.8172965 -0.1382596 -4.620775 1.6943839 6.422828 -0.6350793 -7.102806 -3.0993257 3.5678797 -1.3190758 -7.120265 3.782177 -0.4532482 0.9806976 5.8082647 -1.4357132 -0.38675517 -0.43242192 -5.4390483 -2.2195182 3.3669424 -1.6048973 -1.8875586 -1.464663 1.458663 -9.320708 1.2005223 2.732618 -0.57634693 1.0664396 -0.81388366 -1.5074298 6.45644 2.5585725 -2.8287005 7.077556 2.2321734 0.34625286 4.2507505 2.1222498 -1.4469713 4.3656826 -1.4990852 -3.4275932 1.7255936 -9.181009 -6.9013824 -2.8126755 -7.311189 -0.3779407 8.114888 -3.89522 2.1495054 -5.1987953 3.8194664 9.598014 3.1804621 -3.8836207 -3.5984278 -0.24695274 -1.5470682 0.3274745 0.84543043 -1.8432468 0.7896812 -5.525133 -4.3397064 -0.42265135 -0.04903302 -2.6576247 5.0736394 0.0638296 -3.9803197 1.4006281 1.086067 5.213764 4.5167456 -0.43711415 -3.9275897 -1.0396883 3.9286246 -4.139463 0.4950617 -8.506739 -0.084392026 -4.305736 -6.7617383 5.5762367 -6.9460354 0.43264556 -2.2522087 0.33708763 1.0682447 5.5398555 3.8522096 -3.3923056 1.0402482 9.203155 10.638292 -3.2811904 4.013489 6.0902615 2.4326289 -1.3318744 -9.025152 -8.018125 -5.911919 8.144698 4.485807 -3.2184517 5.0589848 -0.5485565 6.9274564 0.6278165 1.1122899 2.1452162 7.854256 -2.8440049 2.9140239 -3.835535 1.8314996 -0.8256372 0.90681505 5.043389	4-ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin is a hydroxycoumarin that is coumarin substituted by an ethyl group at position 4, a hydroxy group at position 7 and a p-methoxyphenyl group at position 3 respectively. It is a hydroxycoumarin and a monomethoxybenzene. It derives from a coumarin.
9549332	4.8206205 20.015184 2.854444 -7.8630223 4.2758284 -25.153795 -3.5892491 14.933113 5.6307774 14.933378 16.802036 -14.002455 0.99969393 10.061369 7.89439 -9.490568 8.988074 -2.505959 -35.472713 12.12401 -17.385147 -18.595133 -20.268803 -17.711786 -17.216043 4.5517488 5.71193 22.108936 -7.5347733 -15.3059 -0.5618648 1.0548127 4.9594994 15.493084 21.333055 8.647932 4.436436 17.733994 2.1243546 1.6205676 -9.38947 2.3553753 -5.658208 -10.52405 -19.393469 1.0119333 7.1776567 0.3236294 -1.9028224 10.844763 21.512335 -3.0691743 13.190544 13.376375 19.243341 -4.508701 1.3697789 -1.4274665 -8.438806 -15.639121 6.2312117 -11.548216 11.968645 18.545042 -8.740252 0.9465282 7.061584 0.9642613 7.200906 3.8992603 2.8139372 9.710966 -24.87521 9.175709 -1.6848586 2.741259 -20.810541 9.530833 6.8729653 4.4832525 -9.955495 -9.114859 -2.523232 10.026091 3.2017868 -3.3567843 11.193366 4.3369136 16.18483 -10.040027 -5.586944 -2.0786133 9.694873 5.2275743 -6.5272737 -1.1449467 16.55768 -3.1343803 6.299385 0.8835321 11.148985 7.2481375 -13.164361 -3.20676 -1.1417342 -1.3375818 0.74713004 -0.8649589 8.462391 21.738148 -17.958132 -4.0513687 -14.860432 -3.9830768 12.414135 -5.0661316 -4.292061 4.1107364 14.035341 16.298943 17.581247 -0.8705103 -19.898407 1.0872053 11.139546 -24.643856 30.901632 16.292255 -5.33264 22.413612 12.790673 1.9610033 -21.28465 21.533068 28.83615 0.0527177 6.2748804 1.3393357 31.965014 20.3537 -2.958674 -5.6994185 3.606626 18.734118 27.824522 -29.071869 -7.678583 25.468384 -26.911364 4.1617484 13.150698 -0.036612257 -27.41937 6.6779995 -4.8945813 4.1858087 20.612501 22.865858 27.519531 -14.851264 -17.986551 2.0639763 -21.703548 -12.17948 8.391387 -11.221913 30.170465 14.730346 -18.227434 -2.396472 7.679742 14.802642 12.042481 -4.463222 -0.59216505 -7.7365484 26.799675 12.363769 -2.8063674 -4.3703475 1.2359971 -3.1936018 -9.824704 -1.9707565 16.797365 2.4099689 -4.238761 -4.331619 1.6571862 -2.9323816 16.012583 13.632146 6.369256 -6.112729 -3.4605126 8.0670185 6.173235 -4.617234 -2.2058947 -0.24086285 -6.888963 -9.272868 12.843668 17.637856 1.5631976 3.057648 3.9930763 -5.248013 12.688546 13.04866 2.4770806 6.0694695 0.2759376 1.5000157 3.6168485 11.980935 -3.7846115 8.211353 13.55912 -0.99829566 -3.0027232 -5.723572 -10.279599 9.180867 -17.67146 -7.469963 -6.1478214 3.546915 2.1086295 -1.4500395 0.0765609 13.592033 -8.6081505 -7.0897202 0.18328637 2.3835533 16.057762 -6.0569263 -5.85309 -8.41764 5.8644013 2.8398664 -1.691639 -5.90466 10.185074 -1.3120675 1.0568886 -8.561608 -5.231462 0.3847723 14.291299 7.5063815 5.573472 1.2769923 -2.361245 7.2592754 5.288309 -21.21509 -5.1002445 -3.057017 -4.771622 -12.733714 -6.3628273 -1.5384648 5.076042 -0.8786497 10.218499 5.568344 9.6026325 -7.073334 -1.264376 4.766427 14.291444 -0.48885134 21.471153 6.562952 -3.488709 -11.096583 0.65464187 2.986998 -2.4928079 -1.870194 -9.505804 0.36612076 12.810288 -11.340631 -0.58403707 -6.120155 11.615269 -3.2395818 16.71907 -3.7710688 16.039875 -4.933036 1.2751703 -19.338203 -2.2009459 9.704921 7.5164523 7.1112747	Cis-geranoyl-CoA is the S-geranoyl derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a cis-geranoyl-CoA(4-).
49791953	2.998804 6.3791447 2.5311959 -2.9901123 -2.0971606 -8.354791 -1.5924499 3.6527364 -0.5756064 2.981681 5.402181 -4.99018 -1.1216652 -0.0062439144 -1.3056995 -2.740647 -0.48901248 -0.36158192 -7.42362 3.539641 -7.007322 -7.00085 -4.0158396 -4.4325857 -4.520071 2.3694375 1.8140012 4.431724 -3.229481 -5.459277 -2.6689389 -4.0006895 -0.6064409 3.538549 4.293606 4.310128 -0.3876124 5.335303 -2.7100039 5.1938267 -5.014682 -0.087230474 -0.49772352 -1.8577886 -4.080463 2.9071174 2.1028037 -0.39260456 -3.2948637 1.0277376 7.2270317 0.22674161 3.221354 3.2032037 5.0148315 -0.81121004 1.838902 -0.597541 -3.356946 -1.948504 1.3069766 -4.012564 2.2811723 3.6426425 -0.40658164 1.2696699 3.5443838 0.4074421 1.6054083 -0.101998344 1.9172335 4.51013 -4.7435627 0.27240467 -2.8198862 -0.66284025 -4.770824 0.5346606 0.6589566 2.5894735 -2.8778398 -5.5966287 -1.6349527 0.10969213 0.8067054 -3.3081775 3.289725 4.8840322 4.333956 0.79676205 -1.4566443 -0.34939378 0.42424613 1.434541 -2.001404 4.3671846 4.079053 -1.0031794 -0.35487142 0.0978006 4.486167 0.97840726 -3.9760091 -4.516547 -3.400649 -3.5436819 -2.874009 -0.37636977 1.5541339 3.7745428 -3.5935466 -3.50602 -3.4793622 0.95393646 4.511012 0.45311153 -0.4703843 -0.5295793 2.6604226 2.2257702 5.0790405 -0.40731704 -7.783288 -0.7975929 0.74987423 -4.0389857 6.0985923 7.2082853 -0.25312665 2.4753735 4.4707065 0.9672827 -4.6809893 3.5309236 5.244225 -0.2971085 2.593188 -0.41339642 8.976011 0.32953757 -0.8167327 -0.76700735 -1.6755726 4.374423 6.770397 -7.4663377 0.6014366 5.2052436 -0.5662568 1.3153563 1.9233636 1.5407996 -6.2517776 -2.317136 1.6611527 2.2403607 5.6267657 4.784015 4.778908 -0.5027828 -5.6417203 2.579775 -2.7768693 -3.8761466 1.0872514 -4.0705376 6.094951 0.8300611 -4.7637806 2.3506765 1.13009 5.2337885 3.0416665 -1.0185332 -1.8562758 -0.94196665 7.572337 5.5379424 1.4597715 -5.689031 0.47377306 0.29640108 -4.762419 0.42676014 1.3886617 -0.50435144 -0.59395117 0.89232767 2.9411006 2.8511522 3.5827687 7.212505 1.4451789 -1.0311575 -2.642432 1.255625 3.5054545 1.3027825 -3.0251467 -2.2984433 -5.719701 -0.61063254 3.8797572 4.367726 2.9221997 0.6371447 0.53956276 2.612853 4.2950106 4.3123975 1.5095433 -1.788029 -0.4825236 0.1940017 0.003159307 0.1095389 -3.14296 -0.23020999 5.4569283 0.33242518 -1.88534 0.67523354 -1.8180003 3.3097289 -5.863125 -2.1129951 -0.45305255 1.4612021 -3.9076326 1.2027029 0.4874048 3.6007128 -2.5868816 -0.48180923 2.7678065 -2.0381916 4.3549185 -2.8873036 -1.7547003 -1.5392095 1.9918072 0.5915994 0.19949554 -2.2827458 6.1908584 -0.9516289 -1.7133449 1.5846804 -0.13128772 0.29047447 4.5742683 1.136167 -0.56274897 1.4058115 -0.89225066 -0.074809976 1.8635904 -3.1286893 -0.037495926 0.3029811 2.8529842 -3.3474674 1.5071355 -1.811841 1.813378 0.91841596 0.41808885 -0.87241936 3.255847 -4.218245 0.536117 1.9700686 2.675955 -0.16390495 7.02761 4.3370113 0.47764307 -6.159804 -1.0875072 0.837081 0.29496613 -1.4181294 -2.5419931 -0.56193507 4.85169 -2.1206362 0.7505329 -0.7308797 2.481472 -0.2976863 6.8119283 0.53208834 4.0099363 -4.932771 -0.14400925 -4.4655414 -3.221455 2.559236 4.5648327 3.8584564	6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-) is trianion of 6-phospho-5-dehydro-2-deoxy-D-gluconic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is an organophosphate oxoanion, a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 6-phospho-5-dehydro-2-deoxy-D-gluconic acid.
10374782	0.8109374 3.8144476 -0.8432208 -1.1509167 -0.640909 -3.2814114 0.2442456 2.2947583 0.5531833 3.185028 3.878571 -1.9640701 0.91831607 2.871573 1.4425505 -1.2521689 1.8140173 -0.3578639 -6.0493746 1.0618668 -0.61613405 -3.4123893 -3.4074867 -2.1201491 -3.102707 -1.2465956 0.22552285 4.5058084 -1.09888 -1.4818386 -0.6344301 0.8783454 0.942266 0.71695447 4.3273 1.9049821 0.95795786 2.2290177 0.15877831 -1.9163057 0.22835043 1.5065881 -1.1955736 -3.4828339 -3.2875667 0.6889116 1.7276409 -0.44636688 -0.058847032 1.2983186 3.8332045 -1.844922 2.2636464 3.1797137 3.300156 -1.0931875 -1.248559 -1.0458974 -2.379422 -3.3618882 1.6440921 -1.8147413 2.3783572 5.115045 -2.2093234 1.592233 0.7877411 -1.4155973 2.868252 0.6792698 1.1075498 2.5532742 -5.1222477 1.7264384 0.15379891 0.8965179 -3.9556751 2.046571 0.75532407 -1.2060008 -1.5234226 -0.8839875 -1.5313412 0.24709338 -0.39365435 -0.3369164 2.493517 -0.70017284 2.693334 -0.7307598 -1.3722312 -0.24799971 2.8306587 0.30959308 -1.0758715 0.51198965 4.359261 -1.0679312 2.438807 -0.9771973 3.1575813 0.6419445 -3.34743 -1.6549621 -1.6064273 -0.19071247 0.05525215 -0.6965243 2.3213327 2.7424889 -2.417472 -0.86084557 -2.67959 -0.7314476 1.284183 -1.6187685 -1.215051 0.5679598 1.5705298 2.803025 2.777687 0.9085712 -1.5482376 1.3488407 1.019051 -4.2572207 4.243323 3.5810156 -0.9516681 3.5807588 1.6576003 1.1590834 -4.7047496 3.542185 5.0334325 -0.3239419 2.1520207 1.2044022 6.6760225 3.8310506 -1.3221114 -0.32065225 -1.5686183 2.5832782 4.152818 -7.035343 -0.8503742 3.6459732 -4.9047604 1.9186559 0.7759431 0.31519943 -6.145758 1.4438348 1.1213843 1.1053069 3.7480364 5.13243 5.4295135 -2.8202722 -3.9870179 0.83935446 -3.4469357 -2.0654888 0.54020214 -1.2985517 3.7831507 2.2008045 -3.4195287 -0.06715264 2.8649063 4.7699594 1.5706393 -0.09694539 -2.139041 -1.6371329 5.564867 3.1599889 0.42988157 -0.5598853 -0.858003 -0.34805474 -3.1094854 -0.5570507 3.1303258 0.6076553 0.18514447 -1.0276684 -0.20464924 -1.1112542 1.3791113 4.1943326 2.5317376 -1.6611657 0.32297122 1.8142464 3.1570942 -0.665808 -1.6817394 0.9154682 -1.7484913 -0.75076973 2.9563403 2.697312 1.0868111 0.969259 0.46431196 -1.059822 1.4124292 2.4861073 -0.79175586 0.66366065 -0.829834 -1.9224596 0.8106842 0.75375265 0.7277583 1.5764897 4.039049 0.14867373 -1.6564931 1.0998247 -1.5144472 2.2659614 -2.233926 -0.339074 -1.7883332 1.2203622 -0.39176914 -0.025055707 0.26638973 2.1711786 -1.6249971 -0.7550868 -0.2707886 -0.45694214 1.4668202 -2.0866618 -2.4802425 -2.7767866 0.29567116 1.7673644 0.31609696 -1.7247705 1.5718021 0.5665493 -1.1573925 -0.47793922 0.10608515 0.7699536 0.4673401 0.37787604 0.3463778 0.09640503 0.3515491 -0.11825886 -0.046063706 -3.5726109 -0.60799813 0.24349329 -1.5354835 -2.5955443 -1.034091 -0.5116116 0.76977664 0.8120147 2.057474 0.68603325 0.726619 -1.4256665 -0.7233925 0.43877342 2.0877168 -1.3152893 2.2582192 2.961371 -1.0020524 -2.3867278 1.1185575 0.82548213 -1.2626369 0.7272631 -3.5629277 -0.501233 1.3131568 -2.8173094 0.86929095 -0.4049112 2.723332 0.69750637 2.3898711 -1.4038677 1.9994106 -0.24536699 -0.2104029 -2.2912621 -1.977094 1.8490541 1.9061334 2.111816	Prenyl phosphate is a prenol phosphate consisting of a single prenol unit attached to monophosphate It derives from a prenol. It is a conjugate acid of a prenyl phosphate(2-).
3198	-4.4080243 7.609556 -2.7149465 -4.955441 4.4302783 -8.09817 -15.215658 2.7039514 -4.271931 -0.6372789 8.417833 -7.6413884 0.9329672 7.9329014 2.210286 1.746821 -0.121033944 2.9025743 -13.845695 5.2637177 -8.610488 -1.4054222 -0.93085676 -8.573837 -0.382467 1.0690048 -4.0469384 10.358705 -2.1292505 -5.8875713 -1.414291 -4.2784977 6.5533624 3.7308133 -1.0536246 6.494261 6.471977 0.87073565 0.027156249 -1.9397349 -5.2077065 -1.7927735 4.796053 -5.8668013 -4.776088 -5.446446 9.366376 -7.864361 -1.850016 3.015148 7.4684024 1.283533 8.236656 2.4619033 -0.16899948 0.7012789 -4.5925965 -5.671939 -6.421884 -0.16286905 -3.4343758 -1.2245876 1.5337625 5.7476125 -1.0681376 1.9855013 -0.013692632 0.27360052 -0.39688867 3.9934745 0.7175669 6.787439 0.9077159 0.5483093 -4.726061 1.8052125 -1.938387 6.7583 8.109918 8.828948 3.0739908 -2.3695228 3.8823156 -2.392627 -3.4006665 -1.9072212 3.3927176 2.327543 12.266763 -2.2082703 -2.5936792 -9.481561 2.017341 1.9460514 0.5802906 3.7345276 -4.7622423 2.563768 -8.12957 0.56972617 -0.6530944 -1.4476703 -7.4896917 -5.2831864 2.6674526 0.63270956 1.0487978 -2.9687428 0.012592152 5.8987236 -2.706434 -10.727331 -5.765511 -4.5499377 6.567087 -3.962739 4.9892893 4.005222 0.4802807 4.8487124 2.9382374 -5.9980316 -7.478925 -0.37077305 6.7299175 -6.2784753 7.295723 7.1495795 3.287278 1.3702246 5.8177657 -0.59088415 -9.722785 6.139102 9.327047 5.0946703 -2.4352648 -2.9405568 4.8991103 3.105256 1.1368928 1.812733 1.8578048 0.42380595 9.156061 -13.789628 -2.7645905 5.841674 -9.385356 1.6617149 10.414449 -3.996457 -10.08601 0.29684186 1.1354306 0.96697056 7.318497 1.2391843 -0.3087257 -7.255069 0.36943218 -2.232715 -8.477715 -5.5580926 2.540537 -6.6350007 16.901775 3.860592 -3.2763631 -1.1153271 -2.0163016 -3.6103504 9.231109 -3.651084 4.575672 -7.6593914 4.4936347 -5.606012 -6.94906 -0.8861466 7.633422 0.4672574 -5.245521 -3.5534744 9.198033 1.6283128 -7.5024023 3.8195312 -4.0679345 -1.1600945 14.056879 -0.7530815 -1.622546 -3.9479651 -4.5176296 -3.086218 1.1804266 -4.479912 -1.9931384 -3.6468215 4.198334 -11.006919 3.0488236 1.366199 2.3011603 3.3775241 -0.6348972 -3.0597613 7.788823 1.7926244 -3.3823397 7.807544 5.341071 3.7166305 3.9382503 1.986262 -4.4803543 2.7082016 -2.4163778 -1.7913986 6.8383613 -15.640462 -8.320384 -3.6358016 -7.368008 2.3097694 5.457446 -8.460863 2.7271268 -4.7009964 3.6034977 10.596503 4.105019 -0.9741605 -1.9303473 0.63726914 1.7121351 2.9142435 -1.2283676 4.064516 0.63291955 -7.232588 -3.5043657 3.1679728 -0.818319 -2.8444262 6.72941 0.75877565 -7.909904 0.18851748 3.7568495 6.1999393 6.81981 -4.2490478 -6.3462076 -2.007334 3.873604 -3.2132292 -0.82144576 -5.9149017 -0.03264338 1.5781538 -4.2598486 5.417079 -6.520625 -2.9928432 -3.3121722 0.30932587 0.5450373 5.332027 1.787238 -4.249693 0.97747594 7.951889 16.633114 -5.992421 4.065172 5.0342946 -4.9891443 1.0313404 -7.1138062 -9.653066 -5.3620987 7.61018 3.3042269 0.7273676 3.9107711 -4.3293576 2.2739923 -2.239224 2.2242875 6.452927 4.8741827 -7.8701477 5.8753104 -0.95328057 1.3110566 3.8556118 -0.44980592 2.1464233	1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole is a member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 4-chlorobenzyl group. It is an ether, a member of imidazoles, a dichlorobenzene and a member of monochlorobenzenes.
129626636	5.2460337 10.451349 1.0023111 -7.829375 -3.9073086 -8.311543 -6.4053965 4.1913624 -8.609175 6.3714056 9.602198 -7.835076 3.457797 3.862926 1.5402254 -5.0528812 4.140345 3.347567 -14.490505 4.81532 -5.702251 -6.9119225 -3.053137 -9.976115 -7.4069414 5.33478 7.073594 12.354905 -5.844243 -7.415248 -1.0513432 -4.9685874 -4.3260427 6.0472517 13.913138 7.8922353 -0.023407608 5.625065 -2.25672 5.3944726 0.9675393 -6.165395 -0.38562167 0.26395795 -8.234877 4.0825033 -0.9892146 1.5604995 -3.166579 2.665628 7.9911914 5.3458385 5.1711698 5.2090693 1.4236485 -3.5323453 -0.6558542 1.6899667 1.910604 -5.443454 0.7524396 -8.835462 0.4886533 8.977193 1.951612 0.61218655 4.5785937 -0.3347215 3.9192092 -7.979162 6.6043534 1.7353349 -7.4885283 0.7106558 -3.9377246 2.401748 -6.2842026 6.86274 3.2551665 5.239891 -5.638295 0.12044415 1.9940143 8.766546 1.8070803 -4.1366634 -2.0756645 0.1256262 10.465983 -4.139767 2.2006817 1.4916638 5.769233 -1.8013642 -1.657181 3.8028166 -1.8650215 0.43109852 -2.3037372 2.9892852 5.7799706 -0.21606061 -6.6540956 -4.6707025 -4.2071276 4.6913095 -4.748861 3.4160008 3.1422148 4.9934397 -6.156404 -2.2588236 -11.122583 -4.130279 -0.3469332 -0.605427 -7.11963 6.6713195 5.3926077 10.162363 11.416999 0.36245993 1.461013 2.7288773 5.7960343 -14.670209 9.023497 12.090965 -6.0633388 5.290202 10.239995 -3.992834 -4.7045546 1.3680916 7.46078 -7.109045 0.7507267 -0.019680575 13.3418 1.22754 -2.2956161 0.7259524 2.7749474 7.1564856 8.587071 -14.702078 -2.9900687 6.4648294 -5.768116 -1.6826966 -2.0679758 -3.0510612 -10.905196 4.370344 1.1871657 -1.9800165 0.11985934 9.076973 11.559993 -1.5260975 -9.839233 7.9579487 1.4626715 -6.390757 7.5019674 -0.36202013 4.16975 7.9868956 -1.9492935 4.6119456 -2.6912725 10.844297 -1.6409609 1.7719064 -3.7319815 2.2365959 11.899092 4.929072 -5.6413283 -8.290236 3.4560242 1.3016884 -9.434526 -0.3020684 5.68629 3.8558939 -5.490609 -1.1916223 4.2812967 7.8380136 4.3620954 12.259663 0.7899428 -4.5945024 3.606598 5.866075 6.8343077 2.8419185 5.4748116 0.9630751 1.4297941 2.6805773 1.6688937 0.031233877 3.327395 -4.3995104 1.4341061 -5.531012 6.1237473 -2.1869764 0.6009627 2.2540538 5.1253595 -6.39961 3.163588 -3.245266 -0.41430533 -5.3455477 5.858895 -3.382897 -1.8649366 6.7633014 -3.31064 4.259457 -14.154423 2.9013522 -6.9398737 1.4420135 -4.009277 7.031498 3.2418368 2.8897808 0.42740887 -3.991179 5.5297546 -4.9683933 5.4240985 -4.605428 -5.8677154 -8.828686 -3.9714398 -1.3865933 1.8208983 -6.088893 3.9249542 5.757204 -5.429765 -0.42194206 -4.9134836 7.460942 8.107244 2.7060134 0.69262815 4.4759207 1.2639563 -5.945253 9.965405 -1.2184181 -7.270108 -3.2429621 5.5825357 -5.780528 -2.759972 -3.4461884 2.2544286 5.677093 9.62374 -2.0448315 7.9005356 -3.2016337 -2.9082005 -2.2574985 -0.4278183 1.7919049 3.14157 10.547082 1.0436165 2.5650117 4.741473 -4.554613 -8.386668 6.0654197 -3.8986979 3.3132732 8.693162 4.543425 -1.1750394 -0.7606408 8.021582 6.300064 6.814846 3.0414352 5.1122503 -3.615581 -0.57575536 -3.3804808 -0.11587111 2.889776 4.0371757 1.8726815	19-hydroxyleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 19-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 19-hydroxyleukotriene B4.
25245780	-2.688075 4.796388 -4.5922832 -6.7236905 -3.3626254 -7.6709495 -7.7252464 4.242776 -2.6855488 5.0524406 10.219737 -10.495554 5.493787 14.353671 8.41003 -3.889548 5.90657 0.38207233 -16.142258 -0.20059785 -1.4636221 -7.6257324 -2.4115534 -9.888504 0.1824283 -3.9622319 1.3863014 15.20815 -4.221501 -4.843679 -0.6461062 -2.6801617 5.280085 1.4159998 4.1826363 6.446304 1.9241865 2.9734108 1.5933625 -2.9603782 1.7268753 -0.03860286 1.39712 -11.285796 -1.3693082 -2.2043579 8.41397 -3.5303538 0.80632335 7.0162444 9.700668 -2.420218 6.3532968 9.098439 0.33812168 -0.22420824 -9.006845 -7.2070675 -3.4223762 -3.6358893 -0.8941239 -2.0628653 -3.0551524 4.0060277 -3.155337 3.4665158 3.322274 0.00899145 -0.40693614 5.1275625 6.1893716 0.7049093 -5.222946 0.089028105 -2.7981632 -2.6555433 -10.2664795 10.713886 12.230143 5.80359 0.12361506 -3.910018 -0.30177936 1.083102 1.2503233 -1.2512059 0.69319975 -5.71204 11.093032 -4.2161746 -2.7413363 -5.3920674 4.1333113 -1.5185233 0.1879526 2.050602 4.933159 0.92987823 -6.1581736 -1.1373446 1.7870265 -9.138088 -12.091055 -4.339047 3.868956 2.6417058 0.47838676 -4.3711133 5.240539 -0.840791 -3.8945448 -2.5164785 -7.822264 -4.564639 6.1410484 -5.1168127 1.5545441 0.4954956 5.1757455 12.843765 5.7111363 -0.79124737 0.4952976 0.5896741 9.010886 -12.924592 7.591618 8.779964 -2.4579065 5.1639166 6.5317245 0.10009144 -13.957079 1.4057198 14.252722 6.1123652 -2.777321 -3.2094474 11.803598 12.709761 -6.0435796 -1.4964315 -3.6286883 7.506341 11.252688 -16.558212 -2.9098096 0.7903161 -12.533688 0.95503753 6.2222805 -4.9276986 -23.735462 5.8289557 -0.25464794 -0.26125863 7.1902122 5.27827 3.8076184 -10.282405 -6.384269 2.7270534 -1.8750067 -8.120941 9.57945 -2.7779353 9.679683 8.3169 -4.7265224 -3.8048503 0.11935808 7.143832 7.5816092 -1.1927364 -1.468723 -3.1450386 9.298167 4.6970925 -4.552044 2.0683355 5.1039085 -2.7278707 -12.708227 -7.3135014 5.1171794 -2.7080848 -11.199169 4.4658117 -0.8537391 0.38105026 6.697008 4.3388352 2.6610606 -0.046091452 -5.5170546 -0.22449094 8.10755 -3.1704438 -0.16408743 1.2863463 2.8095627 -11.320541 2.928935 4.192179 -0.34586138 0.16743195 0.93227136 -8.168503 8.272952 0.69100124 -3.897871 10.130721 3.2067323 -4.2459855 6.1977525 0.7154246 1.614433 3.792401 2.6286526 -3.5679963 3.1616673 -4.439745 -8.949148 1.0743234 -10.959089 2.4679625 6.599009 -4.8259006 2.9046042 -4.885254 5.0361433 9.551735 4.099737 -5.753475 -1.4445925 -1.1716543 -3.583619 -2.2859418 -1.6424642 -5.8440056 0.26975176 -6.0844183 -5.681172 -1.9857228 0.17550215 -0.4954777 4.1575494 1.2202935 -4.4225903 4.736536 2.598111 8.096143 3.669438 1.3757491 -3.158755 -3.4262016 5.6308208 -7.051899 -0.16376948 -9.1647005 -0.9735636 -11.405834 -8.569041 3.1490312 -10.513903 4.311385 2.0741014 5.102682 2.2640293 4.363473 1.6129367 -4.292448 1.9505903 16.100067 8.114861 -1.7054456 5.2450585 9.735218 3.291028 -1.7920238 -16.579418 -2.3568254 -9.507234 7.444745 7.461813 -7.1177883 2.455018 0.38431728 12.368727 4.9189024 3.7593198 4.776966 9.060266 -0.9758506 3.3895416 -6.838039 4.770673 1.4698125 2.6821132 6.176776	Aspulvinone H(1-) is conjugate base of aspulvinone H arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is a conjugate base of an aspulvinone H.
71464647	-1.0266713 8.837082 0.8342296 -5.1324735 -1.6883907 -13.470171 -5.841178 6.2094693 5.247925 3.1903167 7.4251056 -14.403542 -3.8651109 14.623282 0.6668069 -5.452893 2.5331645 -1.9044645 -19.345999 7.9311295 -10.204094 -7.6464334 -11.812887 -5.802722 -6.7014546 1.8350871 0.8622555 6.6474137 -1.4508206 -9.198055 2.406168 -3.3169904 2.7196321 6.5815177 10.86119 2.3612657 1.3086013 5.102583 1.4622593 1.1574492 -5.3922043 -1.1570404 -2.3224466 -1.9385337 -6.8677044 2.6685207 4.5475864 1.67416 0.35901746 7.45626 10.349322 -2.5690286 5.270659 6.0711503 6.197193 -2.0905194 0.35057324 -2.2593842 -7.209005 -3.9151263 1.2957011 -5.283573 3.3049755 4.0771384 -6.0776343 0.61443985 2.275147 4.2280736 -1.2248013 -0.10263705 1.5219046 2.0706108 -7.7981467 -1.0709282 -4.3748827 -1.0964904 -8.020794 7.030606 4.2157598 7.1702065 -4.2565627 -7.4419055 0.6194702 6.4181213 1.0134976 -1.9243485 8.207327 5.240516 6.7208376 -5.3607864 -3.8267732 -3.1495528 1.779849 -1.2270554 -3.2340877 4.165977 2.7051985 2.8199933 -3.7086513 -0.11420109 2.6856856 -2.2262473 -11.118998 -0.53651184 4.25858 -1.8905905 3.6952865 1.581718 -1.1976388 6.5812287 -3.8255587 -1.9345384 -3.0116622 -4.5156326 12.203003 -5.5138054 0.6141985 2.5475411 10.814353 7.8371143 9.057561 -1.4010602 -12.527596 -0.25275892 5.754468 -10.105259 16.130518 9.141523 -3.0674236 6.1618896 5.946656 2.931352 -12.592122 8.411238 17.813707 2.3636525 4.78275 -1.5576011 14.202504 9.4038515 -2.764108 -2.434492 3.8819492 8.196562 15.841301 -6.719782 -4.5512066 12.4753 -9.289262 0.7260642 8.284353 0.42202604 -18.968187 0.49277136 -1.5401375 0.2742381 12.22515 8.430494 9.521445 -5.162773 -8.408342 0.63587344 -12.097932 -6.591553 3.746023 -10.652791 20.617085 5.618827 -5.4380736 0.29279524 1.3427416 3.327298 10.096706 -4.733207 0.84088045 -2.0409305 9.025099 6.4291477 -0.40717277 -2.0069687 1.9139304 -0.2804859 -3.9407096 -1.8092154 6.4060984 -6.2885294 -2.9891868 1.2575232 2.0533109 0.113340385 12.242996 4.267088 -0.8042485 -1.7357128 -3.485202 4.092643 -3.8468933 -3.3795867 0.61728716 0.00093346834 2.8962066 -3.0066495 2.676646 6.2115307 1.9842077 3.2541254 2.722943 -5.522388 7.6276107 5.512688 3.7954445 3.09876 -0.65864307 8.287641 -0.4062688 7.7050276 -0.4657173 4.489934 -0.21303308 -3.6896539 -0.07184956 -11.877195 -4.4886913 1.5404525 -9.549481 -5.3453803 -0.6835722 -5.8063517 0.37892216 -1.6561759 -0.64138794 6.4462166 -0.25846657 -1.4595288 1.5589962 -2.1034224 6.5157228 0.3551609 -1.538718 -0.4536203 1.1182575 -8.3082485 -6.3888183 -2.2874656 6.482949 -0.70629996 1.142539 -0.3472774 -6.0143456 -0.25247765 7.511252 7.7421947 3.8052151 3.7555249 -1.2336241 3.6004202 2.4086726 -11.351931 -1.8966305 -3.3347726 -0.73707324 -5.4101815 -2.8705695 3.5452325 -2.8559186 1.4249042 2.7444046 3.3661242 5.3769503 1.6737958 2.8922825 0.94298583 2.5954568 4.7330637 15.73201 1.3827131 5.366079 -2.1751785 -2.9190032 -0.7875226 -2.8293211 -3.0861814 -4.862333 2.790028 9.025676 -5.127885 -3.3587353 -2.143756 6.3837767 -0.38072696 6.379515 -0.5986942 13.288054 -8.8218975 0.2637017 -10.397 -3.1830835 2.6197329 3.0974007 2.4343848	7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate.
91861836	-2.1415653 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442666 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.9139863 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.3872097 0.88083434 4.4230533 1.9038001 -4.4111433 1.8847693 -0.84871715 2.3257954 6.8471437 14.332863 -0.49698782 -4.1080074 7.2991605 1.2050692 -0.090293504 -9.433279 2.3817835 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.99568 -2.291647 7.808334 -0.59156543 11.877016 1.0862191 -3.6905894 7.6389885 -2.764855 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365625 1.844719 -6.8017507 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911963 -1.0308537 -0.96332484 -0.69311726 1.5473667 -0.89212114 -3.5334797 6.2118125 3.159934 0.81476295 -3.2498066 7.2210183 -1.335032 -10.354687 0.04335826 8.8116045 3.7954543 -0.40315825 2.1368504 1.066171 2.4815648 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.016809 5.747253 -10.765065 5.961889 -0.7320865 2.9677012 -8.970778 11.816296 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.223079 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.014529 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.268749 1.8997383 -5.7168937 -0.2704389 4.017728 -1.57042 22.04447 5.711235 -7.6263504 -0.7046113 6.5466056 9.388853 5.512938 -1.364393 -2.4606762 1.2909334 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089662 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520623 -1.2114961 4.9758477 4.353188 1.8927487 5.3719754 1.1418282 5.6038294 1.2082323 0.8608671 1.5887192 1.3503791 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.29790717 -2.496877 0.65587986 0.19600418 6.1438656 2.0800617 -1.5055802 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560915 3.137231 -5.600255 -1.9175832 -2.3125327 0.45931512 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.8334198 2.40277 -2.9423375 0.26587898 8.599747 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511873 -1.9634633 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155045 -5.870985 5.5722685 6.1302915 7.1025105 0.008730471 -11.288508 -5.3125715 4.022767 -6.888741 -3.7220259 1.6996778 -0.09850147 1.0969124 -2.529992 5.897387 3.1015718 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545536 11.1045265 -0.7753946 -5.0417576 5.099874 4.8821707 0.50235957 -3.032203 1.5781815 0.26579565 7.218932 -6.6903243 -5.225335 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Beta-L-Fucp-(1->4)-alpha-D-Glcp is a glycosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose.
9982878	4.0302715 5.420975 -3.0624895 -5.350322 -10.045256 -4.933779 -5.3691125 -0.76329356 3.9568894 7.6634026 11.288493 -8.851378 0.15329444 15.902378 3.88482 -3.6396902 16.915958 -3.4361577 -14.987803 4.960447 0.34841758 -14.6270895 -6.4571743 0.96291465 -8.170171 -1.769938 -0.0252707 16.285007 -1.6636418 -9.4804945 1.7970196 -0.10407863 -2.6039195 8.205189 11.593778 3.0364835 -3.0860403 7.6125455 -2.3983052 0.47662276 -3.8253388 6.877316 12.710777 -9.850265 -1.892089 -2.660283 0.27663803 -0.90071815 -0.79786867 5.8231783 9.537617 -8.512008 4.1310964 3.9430194 2.3792017 9.792213 -3.910583 3.1789765 -4.0108876 -1.5882266 6.658285 -5.9890966 -4.9670234 14.255825 -7.2330003 -1.1402035 5.0293555 7.263153 2.8459363 -2.679616 -2.9191017 1.8109685 -11.224633 -2.2851214 2.5446675 -5.3680882 -5.0524716 13.375856 7.0096164 12.065704 -4.3612967 -3.8617444 -0.92446566 10.933582 2.8537385 -5.847542 0.71257925 -5.7487926 12.741238 -5.186626 1.1444124 0.7939447 -2.2017114 3.0228994 -2.2513347 7.153261 3.0996056 4.7981305 -6.4294415 -3.8524685 2.7810247 -15.062423 -9.394403 0.4611243 5.2014985 5.1950197 -3.402044 -14.593247 -3.5541883 7.733434 -7.945551 4.9276304 -2.0353458 -3.820308 9.240011 -4.777014 1.7375369 -1.9356513 4.3244557 10.202708 3.509705 2.9510043 -3.069016 -2.9212272 9.367085 -16.029903 12.837264 1.8480557 -1.9385487 9.1532955 4.51247 0.8500522 -12.524198 4.015633 12.39274 6.2675333 3.6199868 3.9390464 15.425634 13.060075 -6.9605637 -2.4661984 -4.4349976 3.2604568 6.4453583 -11.454138 -8.719034 6.4920654 -5.6584225 -2.4095137 -4.097269 -1.5770137 -14.704384 3.851653 5.527006 -1.2313554 5.5757313 7.147287 9.012007 -7.2832613 -7.5720515 4.7292194 -4.0655212 -5.0916343 -7.086061 -0.13872589 13.119954 6.9528856 -11.33759 -3.6682389 3.968959 10.48187 1.0500518 2.404422 -3.8786843 -4.309146 2.075359 9.299534 -1.8155698 1.1259162 -2.264181 3.0537782 -10.669225 -1.7199533 2.9923108 -3.074547 -13.135297 7.104446 2.2686374 1.6322106 9.016149 6.1168485 4.185194 -6.1453204 4.8957224 -1.3632841 11.252042 -3.4001625 2.1964376 3.9822001 -1.036119 -0.14085107 3.285631 11.222251 1.588009 4.1056685 8.657122 -0.076618195 7.2773967 7.6863055 -0.062834814 2.3034277 -4.7718406 -8.733065 3.9976351 0.006037399 -0.18140188 -0.10153667 3.648119 4.1666822 3.9312751 -3.6751835 -6.8566356 1.7170575 -3.4118767 -7.11523 1.0408748 1.6846807 1.6972352 4.1575675 2.542075 5.7245135 2.437321 -7.958744 1.7781866 3.234977 2.6125524 -2.7165082 -4.8754683 -10.86611 -4.1582017 2.021672 -6.8331065 1.7801003 -7.145121 -5.565887 -0.58953536 6.529563 -4.9785457 -5.4460216 1.1115425 1.9807833 -3.300368 0.1403995 1.3140682 6.7908955 3.6822183 -3.3848903 4.7547526 -1.9966673 -6.460026 -2.8794103 -6.879382 -0.110125944 -5.5917535 -2.2497435 2.201193 1.578395 2.8396533 -4.027765 1.102874 -3.2502863 -1.4444221 13.875754 4.957092 -2.3067665 -0.53420055 6.6620545 0.5373361 -5.3912597 -15.943078 -3.6520295 -3.6721048 2.9563444 1.4104141 -6.2818933 -7.6741996 1.9250598 10.4710245 4.142627 6.6824656 -1.3136603 16.851063 2.4828157 -5.026655 -14.66759 2.3056388 -2.3158803 2.9556665 9.813986	Andrastin A is a 19-oxo steroid that is that is andrastin B in which the hydroxy group at position 19 has been oxidised to give the corresponding aldehyde. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is an acetate ester, a 5beta steroid, a 19-oxo steroid, a 15-hydroxy steroid, an enol, a 17-oxo steroid, a meroterpenoid, a methyl ester and a steroid aldehyde. It derives from an andrastin B. It is a conjugate acid of an andrastin A(1-).
520440	2.6636033 2.7425127 -2.4318995 -1.4629195 -2.8148112 -1.6459372 -4.2280316 0.41742834 -1.9143077 3.6480014 2.6517851 -2.7538764 1.2578182 7.072514 1.0048419 -0.2743444 3.1788228 -1.1389796 -3.742819 3.5306866 -4.054819 -2.6673808 -4.056131 -1.0710547 -3.818659 0.76493037 0.9621023 6.933088 -0.8463503 -2.169812 0.3945802 -0.38950747 -0.8930894 3.3741086 5.4922543 1.7765002 1.1477699 0.5777354 -2.8263872 1.3385789 -1.4695919 0.2737796 4.96106 0.46097115 -1.2781162 -1.9001759 2.997809 -2.175053 -1.1830223 2.3640642 3.783619 -1.4174304 2.023718 -0.3982842 0.76945794 1.9175175 0.49367398 1.1573261 -0.5241449 -0.19689122 1.4100915 -2.743985 -0.60393894 4.0323763 -1.8919442 0.4881364 0.8916396 2.453098 0.86017275 -2.291393 0.41569966 3.1780047 -1.4969546 -2.143496 0.8537329 -1.3321549 -1.40309 3.5314987 2.430542 3.4956303 -2.2762792 -0.65047413 1.410528 3.7611792 1.2687794 -3.2958677 0.8562728 -2.74267 6.574473 -2.8063235 -0.5195174 -0.8309069 -0.7663378 1.1957862 -1.2177384 2.8789208 -1.1719815 0.49645588 -2.723726 -0.1312373 0.39744037 -4.209357 -2.7740443 -0.60041004 1.762751 0.12402899 -3.1800342 -1.78176 -0.7415409 1.1418743 -3.4327347 -0.729769 -0.88288915 -0.20335138 1.736661 -1.990982 0.009174675 0.88064456 2.5038283 3.0907135 1.4091306 1.0675094 -0.25371838 -0.3366259 2.3626297 -5.259002 4.332286 2.110216 -1.8236263 2.1558795 3.765492 1.0993934 -4.3969984 0.087714866 2.683706 -0.032370828 1.1651692 1.2564613 3.0042882 2.9164114 -1.1452925 -0.31674966 -0.50274706 2.972007 0.77464056 -3.5561905 -1.534153 1.8713992 -2.5789318 -0.53153735 -1.8167204 -2.1252856 -3.651687 1.4272035 2.010713 -2.1062477 1.1690828 1.9794466 1.0340672 -1.7848876 -2.333342 1.5267578 -1.8297832 -2.372989 -1.9423671 -0.96066034 0.72820437 0.85559535 -0.31994897 -1.7416241 -1.7891219 2.0850294 0.37420553 0.49703813 -0.9990901 -1.0674753 -0.2249214 3.0088625 -0.7972193 -0.8402771 1.4688689 2.2060685 -1.4689431 -0.11972108 2.3368075 -0.6022662 -1.6821302 0.05272265 0.38839236 1.8029232 3.0628188 2.5739908 1.9782126 -2.6064956 -0.2145029 0.3255831 1.4056416 -0.4461894 1.1020768 1.2893621 1.7659013 -1.020468 2.5139165 2.702891 0.9591362 2.2363098 0.9279671 -1.15268 2.1201081 2.0597243 1.1272886 0.013751149 -1.3834243 -0.6856729 0.2767248 0.7171874 0.9306703 -0.903448 -1.1111648 -1.2964401 1.2652586 -1.2579174 -1.5993303 -0.12217763 -0.70508873 -1.7082703 -0.7962901 -0.22948298 -1.5470058 1.923368 -0.07976489 0.11287874 2.6936948 -1.9296484 3.136817 0.41457817 0.7187277 -0.114354916 0.7042018 -3.2844963 -2.9744594 -1.3745956 -0.49059895 0.07081475 -1.2917575 0.32627374 -0.5235052 1.478561 -1.8052877 -1.5412297 0.45642012 1.9079913 1.5601012 1.3329084 -0.09972564 1.1466585 3.0707667 -1.4450871 1.0235373 0.54416764 -2.3684754 0.9847348 -3.2664487 -1.1553526 -4.051554 -0.7307445 2.1126237 -0.31739363 1.2873716 1.2460108 -0.7240329 -0.93519783 -2.3374243 2.2031748 1.3013222 -2.9251518 1.6337123 1.2893965 0.0971541 -2.4002004 -5.1970673 0.12750669 -1.337007 2.0975535 1.6845713 -2.8649814 -3.9270918 0.42828268 2.1297948 2.1167998 0.41766018 0.09450541 4.0326858 -1.0138046 -2.2784193 -4.313613 -0.47736216 -0.63292384 -1.132334 1.669108	1-p-menth-1-ene-9-al is a monoterpenoid that is propanal substituted by a 4-methylcyclohex-3-en-1-yl group at position 2. It has a role as a metabolite. It is a monoterpenoid and an aldehyde. It derives from a hydride of a p-menthane.
20824	-2.8547661 3.4790187 -4.3342223 -2.5860448 -2.930539 -9.639525 -1.339857 1.3513538 -2.5547307 3.4778206 3.5539892 -5.802908 -0.7565574 0.6470467 0.12252669 -2.8073852 3.381087 -0.68674356 -7.449862 5.2265415 -4.3013916 -6.879507 -2.4420338 -4.1270304 -1.5810007 0.07686588 0.84235287 3.5674484 -2.3409202 -8.468991 -1.4255874 -2.1401017 2.348857 7.625397 3.191296 5.4285808 -0.6882813 1.0474904 -2.0060146 4.995468 -5.5819817 5.354229 5.191021 -0.897382 -6.979476 -0.61971575 4.9937944 -0.10711077 -3.0508738 1.9547704 7.0877156 0.9633702 3.0861146 2.8693485 0.60232186 2.6113508 -0.6618009 0.19388378 -2.2278087 -1.9011539 3.0437446 -3.021746 1.8292674 5.7398305 -7.15496 3.6639378 3.5160923 3.064229 -1.8509984 1.346528 -1.0527142 6.3099465 -8.375154 -2.6876347 -2.4234338 -5.280956 -6.467343 3.441411 3.517436 8.032196 -1.9633124 -5.820962 -0.8278091 6.036403 0.99662435 -2.6901078 1.7815742 1.5925469 7.8580327 -1.1420946 -3.3532112 -4.6478314 -1.6206814 7.0626693 -2.9581654 4.848985 1.9670447 0.26569512 -7.0154753 -1.7037722 2.127672 -6.1425605 -6.1019907 -2.707518 4.8760037 -1.0693332 -4.1292253 -4.166112 -2.9825912 5.684465 -2.7562416 -3.6367216 -6.168055 -3.4783843 4.302952 -3.925695 5.4958854 3.4528313 1.0017616 5.953629 0.13926958 -2.1007695 -4.7385187 -1.3515064 7.9900246 -7.551877 9.977261 5.646487 -0.41178167 3.1079848 5.259272 2.5035477 -9.684435 6.732415 9.804541 0.40619832 -0.6672629 -2.026904 7.5438433 3.7638803 -2.5063012 -0.34240776 0.16670837 3.4323678 13.460248 -7.1697755 -5.1281576 7.5630617 -4.7294188 -0.13144165 5.961236 -5.4279156 -8.617171 2.4257367 1.0404558 -1.7611532 7.8841214 1.973088 5.225582 -8.441134 -6.2948985 -1.0077981 -8.41148 -1.2121549 -1.0740114 -5.2263184 18.036032 6.4758997 -6.56702 -4.973204 -0.63408726 1.8036897 8.6069565 2.1628275 0.35491526 -5.611663 8.308937 7.330966 -7.115809 -1.6626931 4.061758 -0.84723616 -7.0650244 -1.0276198 3.0249374 -0.02266787 -5.957299 3.3230474 0.7249403 -0.38923347 11.369341 0.42650512 4.1960096 -3.6817677 -1.7500448 -0.72741157 5.9905324 1.9361606 -0.40248516 -0.6703478 -2.46237 -6.70363 2.2736325 7.5554852 -0.47711653 0.20808806 5.7744436 -2.2124128 5.2705245 3.464973 4.8248167 2.6649985 1.608764 2.3778949 6.019912 3.363864 -5.683692 0.58389497 1.4622378 -1.2748578 3.7753208 -4.839273 -6.166304 -1.1971647 -9.738378 -1.7331661 1.2842568 1.4672333 -4.452106 2.2659998 2.6248643 7.181087 -1.9268593 -1.4204345 -1.3036528 1.1477559 -0.8373456 -1.2847942 -1.7731775 -3.4462886 0.09630767 -2.6872644 -3.8677683 0.65676594 -1.6348549 -4.62445 2.2873545 0.0747314 -6.024372 -0.57317245 6.604695 6.4671907 -2.7182903 0.12371148 -3.7223601 4.3873124 5.5875363 -2.8758905 1.337187 -3.8089218 -2.8191254 -4.6970024 -6.3333273 0.6062367 -3.8152058 -3.268547 1.8514242 3.7905936 5.304493 0.40006995 1.0378512 -1.2457736 2.340707 7.9397287 8.219504 -2.321444 -0.68994725 2.0411258 -4.2156377 -2.308498 -7.063897 -3.5250757 -0.95924467 4.9190636 4.029106 -2.8183258 0.63416433 3.374682 4.9894166 0.5665303 8.571448 -5.256987 8.395219 -2.2466645 -1.2778342 -10.077028 0.6942868 1.1654336 4.4698567 4.5650206	Carbenicillin is a penicillin antibiotic having a 6beta-2-carboxy-2-phenylacetamido side-chain. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a carbenicillin(2-).
5283081	1.9105725 10.016817 -0.65106803 -4.830181 -0.92727935 -9.901502 -6.646938 3.4983914 -4.951129 6.6675363 4.8499684 -5.405323 -0.41330266 6.9882593 3.291313 -0.57516515 6.3650665 1.9941831 -13.652329 6.529697 -5.319062 -6.682295 -3.3842208 -9.597889 -5.4077034 5.5697484 3.4958005 12.22654 -2.1737988 -5.5465345 -1.5790167 -3.8296978 -0.102588624 6.287724 10.915515 5.6441016 0.744522 6.8991165 -3.3570328 2.001098 -4.3265505 -2.1649227 3.7539437 -0.30362955 -8.578943 -0.5641211 2.651156 1.3986884 -2.2712839 6.7543993 7.6572146 1.2784371 6.7696304 3.2279277 1.9147804 -3.017499 -1.6476384 0.92451847 -1.7742612 -3.1558368 1.7960874 -6.782963 0.4545205 9.839018 -0.157452 -1.0619328 0.53163683 0.98583263 1.9350133 -6.93239 1.922149 4.6170373 -6.3768682 2.3444831 0.26279745 -0.5774207 -6.5324616 9.236679 3.5314074 3.8397405 -3.659212 -3.4730754 3.3493326 5.476417 0.5134541 -3.943024 2.0499828 -1.9437262 9.563875 -5.215179 1.7161001 -1.038057 5.033718 -0.925237 -1.2295079 1.1405288 -1.5465716 -0.319549 -3.6037169 -1.6314648 2.9267173 -0.98451084 -7.262052 -4.5623455 2.2793124 4.8468323 -3.4346883 -0.433346 2.6567736 5.9190817 -6.102374 -2.9316938 -6.7927275 -3.5651255 4.779746 -4.9177694 -1.7010648 6.249522 4.9653473 7.9939632 7.44582 1.5909857 -4.215521 -0.17057881 8.990103 -15.221346 7.993884 10.541496 -6.7353706 5.158579 8.161177 -0.9116191 -8.038872 2.7895021 10.530942 -0.9598326 1.427174 -1.3145365 9.780664 5.2759275 -2.7835674 0.9551759 2.4116898 6.8124757 11.62139 -10.838711 -4.3003144 7.7146196 -9.480777 2.2508194 5.6335115 -3.5605662 -13.257961 2.277939 -2.2290864 1.3785255 6.0478973 7.1166105 11.5233345 -7.1605244 -11.827215 2.9041252 -2.9419942 -4.9918866 3.7933478 -1.1376592 11.638774 7.4867234 -5.5950623 1.3442854 -0.26933882 5.745088 3.5167096 0.8497229 0.41747707 -1.287297 11.161302 4.8285437 -7.6673346 -3.0001135 4.1794577 0.73200774 -10.155113 0.6864164 7.0567617 2.338854 -4.3063602 -3.4640083 2.5575342 4.7011085 7.6915846 6.9479895 0.5221238 -4.320584 -0.77572167 5.612479 5.9103503 4.0185537 4.0777745 1.7278876 0.9523776 -2.7918668 3.2899356 3.1132379 3.8261373 -2.485112 0.9063278 -4.865638 4.776401 1.0940149 1.7001312 5.0711265 2.3765547 -6.201479 3.7730312 0.17219791 -2.4669883 -3.599345 3.2712207 -5.994791 0.22238615 -0.6733752 -4.967874 4.090707 -12.253619 -0.027619377 -4.7120485 1.8073635 -2.4631004 2.0652375 4.5922985 3.0234466 1.1324086 -1.7602501 -0.17764011 -1.2550961 6.710317 -1.2175504 -5.0913177 -5.9815755 -3.0470538 -3.6036456 -1.5592684 -1.4937798 3.2720382 0.472008 -1.8773168 -1.5080773 -5.388229 4.128018 7.811651 4.01474 -1.485999 2.9422019 2.1130624 -1.7827077 9.350505 -6.165356 -7.0103083 -3.688303 -0.11742446 -4.810113 -4.8360047 -0.8849846 -1.3110913 0.51492846 5.569632 -2.8601024 6.5224476 -0.20743579 -3.0023842 0.09948018 0.6305722 2.7557979 7.384797 7.1858716 -0.16784582 -0.4569273 2.487548 -3.6302965 -6.740423 -1.2874081 -2.0118623 2.7851894 6.1653476 -1.3616335 -0.64158225 -2.9050047 8.78397 3.3885086 2.9107804 -1.8631005 10.123728 -2.2944443 1.1089933 -7.294212 3.2452617 -0.7610361 3.7447245 4.627216	17-phenyl-trinor-prostaglandin F2alpha is a member of the class of prostaglandins Falpha that is latanoprost free acid with a double bond at position 13. It has a role as a metabolite. It derives from a latanoprost free acid.
135398566	7.2835255 33.887714 -10.791409 -17.762846 4.4670744 -36.520485 -22.674429 26.545275 11.5678 25.08124 22.231949 -50.87884 -8.389794 26.68114 7.078292 -26.202814 20.44172 -9.019781 -64.646805 10.204604 -18.017376 -35.595833 -34.07398 -14.707308 -24.471453 21.11592 -1.3760198 34.961754 -7.976464 -41.159832 1.6269453 -1.9989685 4.287672 30.793015 36.187855 3.4462976 -13.199522 29.89903 7.034775 4.071959 -23.033955 2.0759254 0.4797016 -27.612541 -36.722366 -3.2465186 -0.74822664 5.6241693 -5.1904497 21.051134 24.138758 -15.411762 19.808805 21.624945 23.090456 6.0232716 6.2904606 -7.4969473 -18.633188 -16.931606 20.757923 -17.391884 4.05491 18.693733 -21.600567 -6.2838917 17.227541 28.090302 -0.6619386 -0.19191785 3.05094 9.904775 -49.287537 -4.3347764 -1.7946484 -5.0993094 -18.149847 20.375166 18.431223 32.647316 -7.8596916 -24.6358 -10.828213 30.163858 8.391448 2.2791445 21.050627 12.050579 19.74826 -23.140184 -15.945796 3.181192 6.7322626 -3.4163735 -12.513531 9.08754 15.016597 0.08298544 -8.676093 -2.756279 12.95873 -20.582144 -34.02924 -1.2712283 13.335697 -1.4600059 15.6349745 -16.458685 0.27993178 35.84519 -21.24174 7.884994 -22.043552 -12.838747 37.89856 -7.602878 14.337873 -5.7620506 23.233892 34.00755 30.212662 -8.995952 -38.559574 -1.1580224 18.711884 -42.997 55.569378 18.44369 -3.5173745 34.57758 24.794348 -6.9721885 -31.491882 25.675297 54.53461 8.649701 12.967099 12.235832 59.751648 38.598705 -8.870551 -18.635496 2.2327633 23.90311 35.846554 -32.933605 -20.357334 42.93442 -44.626938 2.7150037 17.752659 4.5719056 -59.722313 -3.0767539 -8.128826 0.40392917 45.461685 37.850925 41.38509 -31.193136 -25.074806 3.295342 -30.881742 -24.894686 8.552295 -23.985619 55.625496 24.104868 -22.153095 -4.239868 -0.66849136 8.315135 23.163952 -8.379762 5.3648386 -18.549519 22.262695 21.335455 1.2623734 -2.990149 -0.08217898 -2.9987829 -17.269533 -18.528906 29.779066 -9.52778 -24.788448 11.897357 12.719027 3.2404757 52.268433 24.420477 -1.2021047 -10.001121 -14.561985 8.940839 11.734565 -5.3546586 8.169442 -3.3334498 -12.244551 -17.612 14.248073 36.464153 -5.392103 0.1273199 15.191215 -9.106764 22.023924 24.647087 5.3648186 25.719572 4.521699 -0.24421969 16.378098 15.337074 -2.4896307 9.927709 13.507195 2.6948009 11.61299 -37.5182 -25.957846 12.6480465 -38.819996 -17.655422 0.35788304 -20.144003 -0.104008004 -6.661145 -2.3430324 19.064764 -14.496601 -27.613655 6.7449756 17.638565 45.377037 -10.468897 4.6672215 -19.600334 10.789005 1.3182228 -23.987513 2.224268 -0.9369208 -18.692354 9.807871 4.808096 -0.36172542 -6.3181357 32.597996 11.229861 -11.469373 11.765625 4.945294 35.13804 18.744448 -31.818213 -5.422591 -25.617413 -7.9777627 -27.81415 -10.346224 15.172498 4.1384897 3.9670208 8.187556 10.196872 11.3179865 -10.484503 -13.010085 19.149923 22.869032 13.368983 32.136295 4.6746235 7.1262126 -2.883041 -6.1856375 -8.480899 -6.39543 -15.989634 -2.5707412 -8.697026 17.623722 -21.331694 -13.011592 -6.0433383 22.68236 -21.127218 26.947247 -6.534802 37.382774 -3.9128962 -2.160392 -40.71907 10.529835 12.185237 9.970897 26.893932	Adenosylcobinamide guanosyl diphosphate(1-) is an organophosphate oxoanion that is the anion of adenosylcobinamide guanosyl diphosphate with overall charge -1, arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of an adenosylcobinamide guanosyl diphosphate.
11175016	-0.048779413 3.2400796 -3.5262656 -1.8946857 -3.942169 -3.348875 -4.998646 -2.1934447 -1.5899594 5.1673336 4.742162 -3.837972 -0.3566633 7.5981927 -1.7599952 0.43713403 7.487433 -3.5255983 -9.64789 5.174136 -7.7643576 -3.7120013 -1.0200807 -5.281728 -6.9348674 -1.6164038 2.0021605 11.367521 1.412628 -2.5118313 -1.298796 1.1992174 1.090492 7.857279 6.6703644 1.9431661 3.524928 2.626062 -3.012655 -0.016627833 -1.9405024 0.6693319 1.4571106 -2.917779 -5.57051 -3.803625 3.185138 -2.9326184 0.39595777 3.5499187 6.154889 0.7373917 5.3165116 0.8799747 2.1192884 3.629349 0.5996441 -2.9671102 -2.9915576 -4.05409 2.9393878 -3.7595415 0.52824074 7.336242 -2.1361098 1.43695 4.92799 2.6109202 5.288339 -1.1773298 -2.189708 6.435615 -5.1938753 0.08475283 -1.3413321 -4.15262 -4.7729187 5.6844373 6.1087384 1.3577209 -1.2973992 -1.1838915 -1.6401527 3.82012 4.62998 -5.917151 1.3880901 -1.8520968 11.62341 -2.9943378 -4.353221 -3.1335459 2.9550376 2.1565013 -3.1025999 2.952083 3.092863 -0.3714322 -0.9799581 -0.08600898 4.5662293 -3.7682312 -2.9477196 -2.3463833 -0.06225737 4.1188464 -3.370559 -0.43512732 -1.7942189 6.648994 -5.4781075 -1.2167675 -2.8357158 -1.0847992 -1.5012141 -4.5715995 -3.8779478 3.6150365 3.5903125 3.997285 4.680166 -0.6801337 -1.1609075 -1.4734268 1.2668293 -10.776087 10.758149 7.280084 -2.6644747 6.626559 7.7982526 -2.5542865 -11.686233 6.995928 7.4025135 2.5152116 2.1387267 1.7301719 7.8379116 5.229662 -3.457708 1.2721184 -1.0393629 7.1292343 5.663686 -12.497662 -4.5429144 5.7678404 -6.2717986 0.993979 -3.173096 -4.164901 -6.1137905 6.161253 0.72896874 -3.4623973 4.9200864 5.889608 5.4129915 -4.2852874 -7.151161 1.303844 -2.76434 -3.5543501 -4.3717217 -4.2100463 8.903635 3.6490965 -6.525685 -1.3852582 -1.5408218 4.971552 4.736831 2.9719687 1.1191654 -6.3350463 6.477239 6.4797845 -3.2366836 -0.6893457 4.6378574 3.167846 -3.912137 -0.49576962 6.330855 0.43033674 -6.031034 2.196462 3.5304217 4.7596364 6.75663 7.0204854 3.5997741 -6.5219483 1.6659473 -0.30302453 5.730784 -0.054128096 0.21023373 5.774362 1.3804438 1.4860469 2.4660401 5.694206 0.35054374 1.7302053 0.009319574 -1.800525 2.938791 3.7790923 -1.6454346 0.13029158 -0.8082886 -1.6669214 4.157881 2.8084993 -2.0153856 0.6328531 -2.605865 -0.5846039 2.9584985 -0.79922414 -4.408711 -0.521045 -6.799466 -0.8939373 -1.91821 1.6873362 -1.1891158 1.6922413 4.7039075 6.664262 0.7262065 -3.483771 2.5222826 3.4701502 -0.08664261 0.89218867 -1.575356 -4.7508826 -2.6185985 1.1355512 -1.3292255 3.5496318 -1.1908704 -0.03131257 2.8704822 2.930514 -5.9612947 -1.8491291 2.9783897 3.2244484 3.746409 1.7722603 -3.2705522 2.0958817 4.3283987 -5.2443576 0.37963825 0.32944828 -3.92033 -1.1590788 -4.5385485 -0.11155495 -3.3784811 -1.0974137 2.0320542 0.09147488 3.296857 -0.34206504 -0.12512365 -3.4007225 2.4453325 3.4656622 8.991145 -2.0824568 0.869976 0.07662432 -0.14709026 -3.8926964 -11.524073 2.5677516 -6.542391 3.7060404 3.8687608 -3.0223427 -4.846122 -4.2583666 3.1185274 4.5595827 5.02861 1.2134967 8.176112 -2.9613523 0.38227418 -10.163236 1.1646097 3.7351975 0.9385487 5.0702477	(2S,3S,4S)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]-4-(trifluoroacetyl)cyclohexanone is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and trifluoroacetyl groups, respectively. It has a role as an angiogenesis inhibitor. It is an organofluorine compound and an alicyclic ketone. It derives from a fumagalone.
122173819	6.2327585 5.629901 0.60455275 -6.7713413 -6.1485033 -4.7987823 -7.2921395 0.3749854 -5.049534 7.1547785 13.180032 -6.9259276 5.792051 7.6916275 3.7952564 -4.7175736 8.6277895 -1.1652174 -10.126423 3.8699245 -1.0475686 -6.8421555 -4.5866604 -7.1152434 -7.4462633 1.0323995 5.9860945 15.651951 -2.9082317 -7.7871537 -0.8909236 0.6473513 -0.9866956 4.5590425 11.8913765 4.030178 2.5398042 1.8754971 1.5749066 2.0800035 -0.18084525 0.9175193 4.605882 -4.5763707 -0.91202134 3.4406104 -0.1859704 -2.1225111 -1.4658307 -0.3838568 7.0909014 -1.069045 -1.0986154 3.2812104 0.122101575 2.6525586 -2.6526213 4.0185385 0.6624339 -2.7209005 4.2131453 -1.9193553 -1.8351381 7.772463 -2.578801 2.523454 2.0805879 3.0293498 3.942263 -6.6433897 5.4793015 1.4099458 -9.24694 -2.8312228 -1.8510841 -3.2893007 -6.9706144 9.299649 5.895993 5.3559284 -4.2569094 -2.2944055 -1.1361922 8.593829 1.725024 -2.977187 -5.5006437 -4.3424435 9.585654 -3.7722197 0.889334 -1.0558176 3.2790222 3.1241844 -1.8598993 2.6816077 0.49859875 -0.4805175 -4.7271667 0.66943854 4.860026 -7.494215 -5.6892867 -1.3213295 -0.3222551 4.5414257 -3.132384 -3.1467667 1.6847799 3.7208097 -2.7422585 3.0566993 -7.1826067 -7.1887155 3.8361347 -5.1883335 -3.5077465 4.870654 3.9299552 9.99824 5.1082773 -0.28716308 4.512658 -1.137971 5.335949 -11.231108 8.0678 4.6363683 -2.4457297 6.157591 1.1448817 -0.9537642 -10.821996 3.8282557 7.5673723 0.5920644 0.9357818 -0.87528664 13.52456 8.720374 -1.7596308 1.0733436 0.63384 5.1040363 4.961077 -15.41032 -7.7777586 6.3846006 -2.7035842 -2.5244339 -5.8226495 -1.0217842 -8.288321 4.372972 5.2264767 -3.9726238 0.11031701 6.2633095 9.109673 -5.613694 -6.650462 4.9760036 -0.815116 -4.923579 0.5655616 0.80321544 5.347475 8.691995 -4.8610616 -0.53940666 0.09057638 9.404514 -0.16384687 3.931548 -4.5596538 -0.17785662 5.206985 5.3173676 -2.661156 -0.4681595 1.4256399 -1.510825 -9.703662 -0.80754864 1.7110021 -0.03856899 -7.581012 1.7257991 -2.723746 0.046086222 6.0205674 6.912924 5.4798684 -3.7293541 4.503428 4.1305285 9.804517 -4.281533 4.2734265 3.2514625 3.282824 2.4667058 1.5195632 5.478253 -1.4608834 -1.446011 4.685949 -4.69387 5.0722065 -0.12645698 -0.8290881 3.0432122 3.0918171 -3.5579894 6.2454205 -2.4023747 0.9538679 -4.9608116 2.3306618 2.1100926 2.7256298 3.5687616 -7.189168 1.7994665 -4.6490455 2.132439 -0.80519474 2.3687963 1.0006403 3.763203 0.2102459 3.733321 1.027204 -4.3613167 0.5365268 -2.697276 -1.3459444 -4.033522 -5.4947553 -8.072312 -3.6829772 0.047205225 -3.1320162 -1.138026 -2.3091097 2.5643296 -1.6679375 2.5957532 -4.3866887 2.0416007 2.7421288 2.4804783 -0.000598751 0.77787006 0.16053544 -1.514189 5.231955 -1.2876757 -0.8296079 -4.5718102 -2.9793932 -4.2335234 -5.85993 -0.37982786 -5.140608 3.342808 6.351569 1.2340794 3.835904 -2.1385994 -2.0301516 -2.2247908 1.2802442 6.6089745 -1.9192722 2.5383172 -1.1090956 4.986198 0.18047434 -2.124365 -10.683126 6.051396 -2.4454823 0.16571262 1.0368371 -0.80786383 -2.7097833 0.7309823 5.130364 6.4170465 4.179157 1.079762 3.5241342 1.9068868 -2.869411 -6.7236543 0.605844 1.4170827 3.0909755 4.3202076	All-trans-16-hydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid bearing an hydroxy substituent at position 16. It is a retinoid and a hydroxy monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-16-hydroxyretinoate.
25201089	6.271784 16.686117 5.2082767 -3.7360222 4.0828347 -21.148468 -3.4983368 12.254619 9.867618 7.219881 11.396764 -11.4958725 -5.1473665 9.998282 3.850554 -6.254008 0.082740545 -1.5921075 -22.666227 8.708774 -15.616122 -12.208774 -16.69837 -5.9980083 -13.345567 3.292526 -2.6586096 9.255177 -2.5240934 -11.065947 -0.47077638 -1.0526108 2.0545094 5.96975 16.119673 2.2643738 2.01356 11.334639 1.706598 -1.2830932 -11.672531 1.79653 -3.911698 -6.1423736 -9.702939 2.4591534 5.989363 -0.08105086 -2.457444 3.088019 17.194324 -4.2965775 9.018014 6.711319 13.884118 -4.9961867 -0.73843753 -3.6958537 -10.704752 -7.106291 3.2837682 -6.3408785 4.9287467 5.378495 -3.6875763 1.6932725 5.04076 0.51239645 5.208802 -0.44601008 1.3884395 4.542107 -13.585428 2.3765612 -3.2863457 1.287699 -14.602231 7.6029177 2.5112307 4.9594646 -3.758432 -9.574429 -1.2583318 1.8906308 -1.1705616 -0.7257979 12.350423 8.011317 8.616824 -5.4126253 -3.708034 -3.0128212 2.8199723 -2.5904057 -8.191062 1.6802367 12.109997 -2.2686646 2.9785821 -0.7064462 8.066542 3.9824243 -11.167772 -1.3135356 -1.2457002 -4.085824 4.255524 -3.7933958 5.314283 11.934446 -10.855774 -3.063826 -4.0558248 -1.8208715 17.133055 0.64255035 -1.0715569 -2.7181349 14.246696 5.940162 16.469164 -2.9679193 -23.390076 -0.11554083 9.022081 -16.111774 22.161509 12.723656 -1.6865137 11.542749 5.3857956 2.7662952 -13.362935 12.79245 20.914707 3.9724298 9.964655 -2.457592 17.740885 10.597268 1.934059 -3.5655239 1.9439662 10.03218 19.929556 -11.314635 -1.1385958 20.908226 -13.861532 1.8308015 12.438685 3.468794 -19.535988 -3.7354376 -0.72356 5.5629964 15.666184 13.90032 13.743837 -5.2592397 -7.8980937 2.036794 -15.574534 -6.357352 5.32845 -13.157925 23.159555 5.6095314 -11.256248 -0.3044138 7.1479363 5.8329554 10.636077 -7.976647 0.61816907 -4.670139 13.140738 3.659923 9.155223 -1.5766771 -2.9746158 1.8226393 -4.3896365 -5.697985 6.7007895 -2.9093826 0.5321483 -2.6957548 2.0128605 -3.324686 12.413393 8.678294 1.4938529 -0.3624089 -8.5841465 2.140817 0.57149756 -4.9405875 -5.38685 -2.727172 -7.060531 -6.0888233 9.348668 14.41386 6.217197 4.7174726 1.4086759 -3.5044403 10.326847 11.814154 0.3685096 0.035834566 -3.4107432 6.5400925 -3.985078 7.183357 1.3524594 6.650123 9.821104 -1.2112434 -2.8422554 -13.559718 -6.4854527 4.7132573 -9.105335 -11.2238655 -2.2845607 -4.7931557 1.5286597 -3.778994 -1.9350963 10.276732 -0.97044086 -1.6463884 0.5065378 -1.1768657 13.629517 -4.621307 -2.659346 -3.7107348 4.628622 -4.719308 -3.9911878 -5.3265886 11.449009 -0.8131547 0.43767875 -2.3847969 0.40818113 -3.2035227 6.562417 5.4219275 4.8061504 0.56496346 1.0923253 8.963115 -1.1129136 -16.545835 -3.7016542 -2.2861102 -1.9059952 -3.4167535 2.8475783 0.8234784 4.862852 -3.991671 0.2306852 2.5706215 3.0673232 -2.5805705 0.69583356 7.48399 10.224046 -3.636814 19.452091 6.434997 5.40755 -12.178976 -0.375183 5.364615 6.6808314 -9.483276 -7.3059497 -1.3562634 8.225109 -10.432093 0.15591006 -8.42897 2.9435709 -4.972754 10.803183 0.5503664 9.970897 -8.258391 3.839669 -8.404298 -7.6774445 4.60368 3.9330912 5.801703	3-ADP-2-phosphoglycerate(5-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 3-ADP-2-phosphoglyceric acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 3-ADP-2-phosphoglyceric acid.
4708	-2.180284 5.468017 -2.0414066 -6.2796464 1.9300921 -6.475574 -7.7932377 6.7368197 -4.8588023 4.697076 6.357045 -5.8187485 2.57308 6.8602133 5.6284275 -1.6357086 4.036114 -0.26490048 -10.792507 4.2696834 -8.36308 -1.8287922 -2.6585631 -7.8397856 -1.1306349 -1.0834002 0.22434145 7.9181666 -2.0310636 -5.205642 -0.5739082 -0.31360987 3.036468 3.9433217 1.8215072 4.6335874 2.4769254 5.1241555 2.5090854 -0.77670157 -2.7889712 0.6310484 -0.7082869 -4.1824837 -1.6094128 -3.5330687 7.2426424 -3.8527277 -1.6547289 5.8719816 7.247072 -0.08711983 5.052488 5.5932736 -0.43484968 -1.9329627 -2.1788046 -1.733323 -4.8129644 -1.3279897 -0.34126413 2.3752255 -0.3934752 0.58471864 -1.8414824 2.6912618 0.34537327 -1.0654923 -0.22102004 2.834773 1.7681317 2.3986523 -4.202255 1.4902673 -4.3881326 1.3991429 -5.9229493 5.121773 8.343801 7.605683 -0.0353615 -3.8697643 0.8053522 2.8210092 -0.97103935 -0.94476783 0.11363125 -2.4683235 7.79486 -3.2483065 -2.8075373 -6.1908474 -0.9579096 2.1401353 1.7241526 1.264151 0.8586281 -2.8532405 -6.579006 1.626225 -1.5882787 -3.3289757 -6.2113748 -2.919841 2.1015382 -0.16039927 0.1541369 -5.562882 2.081263 4.735617 -6.79159 -3.8560982 -5.9955173 -2.7210608 5.205877 -4.922349 3.0463948 2.9447808 3.6398456 8.266777 3.8974583 -4.28266 -6.371669 -2.1358275 11.1889105 -6.0789895 8.452382 5.4259267 -1.8968819 2.2607987 5.879321 -1.7829976 -10.062931 3.615276 7.8995714 2.6330109 -4.049507 -8.4541025 4.8616886 6.9640365 -1.6942817 -2.9752128 1.5215179 6.5505886 8.739625 -7.841116 -3.3031476 4.0379815 -10.64542 0.9357056 7.963911 -4.5228024 -13.10526 2.7242417 0.16094531 -3.8767617 3.130535 1.3842542 2.5634246 -7.802583 -0.27291155 -0.6939349 -6.075575 -3.5994158 5.371708 -4.433022 8.236964 4.1332607 -1.8379397 -3.1464684 -2.072506 -3.7264175 6.9419637 -4.9844303 6.634215 -4.690677 3.3609993 -2.34819 -4.5861726 1.3210977 8.746803 -0.8985528 -1.5416048 -0.47699308 7.4571533 -0.015419632 -8.993384 2.3862038 -3.0070536 -0.17831281 12.44562 -3.1683576 -1.8773935 -3.6026077 -6.085757 -2.0987911 2.2147791 -1.4742085 0.66949016 -2.7276268 2.7329605 -9.952577 4.567451 2.634914 -2.012736 1.5717572 -0.23100524 -3.2742078 7.580379 3.5098684 -3.6393096 11.207342 3.680196 4.7228827 7.6390743 2.686182 -2.1794207 2.9743266 -1.1716057 -1.3215144 4.688976 -8.847631 -8.908067 -1.8721305 -8.320477 3.0236664 8.373933 -4.8965273 2.02736 -4.096863 -1.8047317 8.510555 2.8121576 -5.470015 -1.6161811 1.476307 -0.393722 0.11863374 2.7646053 -1.4761971 3.6085415 -5.986466 -2.5106518 -1.7309724 -0.02472036 -0.38436878 4.3036866 -0.7910204 -4.595799 3.2234423 3.431069 6.5740757 8.519299 -0.8358035 -6.085811 0.623314 5.5762877 -6.838265 1.7407715 -7.8552957 -2.3964 -2.569849 -4.9336166 3.6955156 -9.642215 1.0562767 -1.9487408 2.990738 1.7593435 3.553842 1.2744607 -1.2201802 3.2995205 9.75133 11.814691 -7.4652333 4.04565 7.0233526 1.9103324 -0.8175937 -9.711406 -7.6823897 -4.811242 5.9444323 3.3533626 -4.0046434 2.8553586 -3.9296544 4.44029 -3.5362048 3.3010733 1.2092261 6.891475 -3.2338812 2.1237655 -3.9841073 2.266344 2.911935 0.20763856 2.9108975	PD 168393 is a member of the class of quinazolines carrying bromoanilino and acrylamido substituents at positions 4 and 6 respectively. It has a role as an epidermal growth factor receptor antagonist. It is a member of quinazolines, a member of acrylamides, a substituted aniline, a member of bromobenzenes and a secondary carboxamide.
9972939	5.564808 5.114889 -1.0549409 -5.6024294 -6.8499126 -4.7566347 -6.7462926 0.51802117 -3.9737306 6.4036293 13.544021 -6.9499316 6.4243393 8.557972 4.0605884 -5.485061 9.033209 -0.85887784 -10.408606 3.559005 -0.18672371 -7.6040874 -3.1863763 -6.7269 -6.88883 0.4377858 5.878278 15.58498 -3.2238383 -8.52758 -1.3128197 1.1321146 -0.8592368 5.1668725 11.06592 5.251618 2.5818145 1.545541 1.4565542 1.5077448 1.4474193 1.5796838 3.9392948 -5.9021206 -1.0543102 2.6247199 0.15544833 -2.8728933 -0.30311492 -1.1435261 7.199739 -1.0009376 -0.21714623 4.2084475 -0.42156422 2.7809985 -2.5717292 2.3037267 0.7210286 -2.3856869 4.031019 -0.68057233 -2.7668104 7.386624 -3.7909877 2.3448455 2.8779364 4.310462 3.2645478 -6.0221004 5.692912 1.0151356 -10.107387 -2.843599 -1.8555332 -3.34681 -7.5279136 8.183102 6.9924397 6.6388674 -3.4333377 -2.4921474 -0.74683106 8.733411 1.2775991 -2.728668 -6.356278 -5.2484827 7.8258243 -3.858523 0.13767996 -0.80699563 3.628158 3.0211744 -1.7093112 2.8617773 1.2694554 -0.4155518 -4.6780577 0.10314587 4.021513 -9.000265 -5.418568 -1.6328928 -0.1403391 4.38262 -2.7408805 -4.0730433 1.6931708 2.9981823 -3.1617227 2.6088197 -8.666772 -7.7387023 2.738549 -4.516109 -2.8204954 4.642757 3.7881496 10.001269 5.505312 -0.99567825 5.563406 -1.2541877 6.2116437 -11.137308 8.610316 3.8893557 -2.8179166 6.1640835 1.7192607 -1.6461617 -10.29316 2.4540904 7.229438 0.57595325 0.6293867 -0.5245514 12.3251295 9.935302 -1.9468961 0.20692511 -0.54422206 5.256054 4.580434 -14.445642 -7.425377 4.7852964 -2.9335842 -3.582169 -5.3576355 -2.1174486 -10.156219 4.063061 5.155155 -4.8392553 -0.65953743 5.3051715 7.944013 -6.528906 -5.6719995 6.205247 -0.12604265 -4.5134606 1.2697248 1.2479842 3.9205768 9.108659 -5.0225725 -1.6554365 -0.05814883 9.40147 -0.44037026 4.151672 -4.166329 -0.5195292 5.1528554 4.962823 -1.6740333 0.63639224 1.7057447 -1.7392523 -9.5685005 -1.7475436 0.9421233 -0.656522 -9.926636 3.0530932 -2.0541923 -0.22615232 5.851748 6.1920347 5.265357 -4.011002 5.057744 3.4563775 10.027466 -4.5803986 4.094444 2.642908 2.6691473 1.5538609 1.2738582 4.6571593 -2.4247234 -0.6097121 4.7983894 -5.3168077 5.7045693 -1.5451547 -0.7195146 4.746383 4.022812 -2.7392943 6.8950953 -2.6429436 1.5644252 -3.7606502 1.5604103 2.0478032 2.8584743 2.853518 -7.4577093 1.5509427 -4.7547565 2.2900093 1.0998632 1.537808 1.1554633 2.9916081 1.0209256 4.989269 1.0387425 -5.717307 0.6542597 -3.0499141 -1.4752464 -4.7999067 -4.540736 -8.353149 -3.237426 0.088503264 -3.3104649 -1.5985708 -2.8305802 1.9068049 -1.2967117 3.144402 -4.402864 1.436203 2.7729852 2.8694503 -0.2340928 0.59408563 -0.68911564 -1.3191593 6.387399 -0.82907784 -0.03396701 -4.830383 -2.3382595 -4.757792 -6.809806 -0.061967187 -5.673051 4.3037367 6.627584 1.5846286 3.3253691 -2.2304096 -1.4520706 -2.5574994 2.102189 7.433663 -2.6992252 1.9447958 -0.0024201423 6.401916 0.7289648 -2.826199 -11.978314 6.146733 -2.4000745 0.99679923 0.7061202 -0.15826546 -2.4134724 1.6552693 5.7581863 5.539016 4.0338106 1.3658526 4.0504537 1.3041518 -3.1888347 -6.5141463 0.84525084 1.7664368 2.8132904 4.4538817	9-cis-4-oxoretinoic acid is a retinoid that consists of 9-cis-retinoic acid bearing an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a human xenobiotic metabolite. It is a retinoid and an enone. It derives from a 9-cis-retinoic acid. It is a conjugate acid of a 9-cis-4-oxoretinoate.
5282189	-0.3715794 9.518542 -3.6505625 -0.008930087 -5.1484957 -19.280725 -3.9344833 -0.38070232 8.221575 14.393625 4.810675 -5.2591534 -10.361539 20.08128 11.224288 1.2911313 14.3180065 -6.7868924 -32.235397 15.680217 -10.60482 -24.244606 -14.856997 -1.5322537 -12.55444 6.3882537 -1.5858115 16.607578 4.014504 -13.634735 6.0035515 -3.9187124 -1.7837232 14.803971 27.387476 -1.5374228 -6.4708495 16.846964 -7.3294764 -3.2447283 -12.9562645 8.179416 7.222382 -4.7930193 0.10200397 -6.1657853 1.3130763 -0.93880004 0.26848447 22.085217 12.27376 -12.081064 17.427864 -3.2238822 16.197392 8.0215 -7.9728527 10.787613 -8.959512 0.49488103 6.1525145 -8.071139 -2.952512 21.025612 -9.282267 -4.6244802 5.282849 11.127758 1.4174044 -12.1457205 -5.0603323 4.3768334 -17.770496 5.225267 4.340865 -8.3308525 -16.68841 16.50538 4.52276 10.5258255 -14.906325 -3.7867284 0.8431648 8.763772 7.4687796 -8.650026 10.021398 -5.9772077 14.417978 -8.700879 -0.3876685 4.596956 -1.4520941 1.9503443 -6.995818 0.8490389 1.7637591 3.9805155 4.3464394 -9.967249 9.1663265 -11.6307745 -15.223852 1.2217016 16.136091 8.604588 -2.7776425 -10.139202 -5.3851523 8.061803 -13.816491 4.048365 -0.37013102 -4.028263 20.418669 -11.59042 0.6167992 6.9837036 13.2351675 9.086048 10.671032 6.037636 -10.111486 -3.5580943 13.833223 -30.805195 24.395828 7.7026033 -17.028114 13.4096575 6.769128 4.0538335 -22.51017 19.278793 27.584663 7.789907 9.660373 -0.49736863 14.852528 20.171436 -7.7118945 -1.6087521 -1.9493 3.7917123 17.247496 -5.8418574 -7.884583 17.421656 -17.601679 1.0599107 7.0734525 1.3432145 -19.064342 5.5894003 -2.2313378 0.5855169 21.295702 7.209843 18.853405 -11.668595 -21.207449 3.5998764 -11.668565 -0.18882023 2.7088697 -3.3671901 30.66096 16.454473 -19.610117 -3.7186954 10.396866 17.730787 6.164411 3.273597 -4.0666723 -4.0690594 8.113327 14.090298 -4.439849 2.0640082 -10.725586 3.8109717 -14.792061 -1.1713685 4.27429 -10.256117 -6.284863 -1.5638094 3.0634255 -0.81692433 8.058739 7.729326 3.5439477 6.3208747 5.5655084 3.7258372 6.7998147 -1.6137369 3.6545465 9.18171 5.432273 -5.160241 9.067638 18.27503 9.02242 1.9896841 0.85328037 -0.24247847 0.9346668 8.969245 3.3720489 -1.4079506 -4.2962165 -10.457898 -3.6595879 8.251016 3.325764 1.5550978 -1.2169614 -8.848567 -1.2357674 -8.284163 -0.6098985 8.536348 -6.0983047 -13.8588705 -13.073576 2.095441 3.2701528 3.3943043 5.3829727 2.7870104 6.1917725 -0.41297108 -2.7324615 2.7153974 9.678834 -3.0478747 -15.521368 -13.495042 -7.575965 -2.5747728 -5.4385934 -0.12828383 3.1732554 0.16610977 0.1244038 -3.4838598 -5.3901854 -11.9973345 8.053545 3.392585 -6.111657 13.735279 9.243173 9.350725 7.07926 -16.969715 -4.032696 7.0986443 -14.158892 -1.3409516 -7.4032555 -5.472505 -4.556541 -3.4971251 7.9677353 -0.37615904 12.204613 3.0468361 1.1263083 -5.637339 -2.091871 1.78636 14.787082 3.3530068 -0.54127645 -2.6578152 4.6440353 0.9109943 -11.852105 -6.2884297 0.0022470057 9.544133 7.0857987 -13.931045 -9.609008 -5.8727193 16.485458 8.351593 -0.8027647 -11.829528 25.104105 -2.677718 -3.5002398 -22.520647 1.2700267 -6.945259 5.8096523 7.946447	Leucomycin V is a macrolide antibiotic produced by Streptomyces kitasatoensis, showing activity against a wide spectrum of pathogens. It has a role as a bacterial metabolite. It is a leucomycin and a macrolide antibiotic.
24755523	6.2335534 6.3462753 -2.7762241 -3.7690558 -6.0158978 -7.528538 -4.5612555 -0.0455791 1.0889801 8.144628 6.2276177 -10.257994 -2.1710424 11.565602 0.3174621 1.0638198 8.527235 -3.675792 -11.087055 6.3675346 -10.62728 -9.616046 -9.3273535 -3.4423594 -10.612754 3.925248 2.2307408 17.555622 -1.5525737 -7.503753 2.2286716 1.0598686 -2.646874 8.898746 14.039762 1.0703487 -3.0152872 4.4675775 -8.266427 1.4479561 -6.061902 0.033823922 9.611147 -1.7287314 -4.5484605 -2.84258 3.9278162 -0.019780591 -1.6167102 7.5495825 6.3420296 -3.79378 5.6359468 -0.63622385 3.2136674 5.8452773 2.7107391 6.6704626 -1.7408139 -1.5631218 4.63193 -9.348813 -0.63035333 12.906271 -4.290377 -2.4469354 4.523341 6.213054 1.8642509 -5.5078526 -5.3396034 5.518955 -7.889295 -0.9795263 3.9293363 -5.6714044 -4.6590796 10.594175 5.171403 5.9212103 -4.5490813 -1.7635407 -1.5252326 9.677318 3.3641012 -9.361112 6.204876 -3.551148 15.921355 -6.0305815 3.822278 -3.248398 -3.3360507 1.7932601 -3.5304294 8.142927 -1.7339189 2.5382733 -4.789753 -1.6378399 1.8405873 -8.241162 -9.568853 -0.12405866 6.4448247 3.8889527 -10.282067 -5.471088 -6.842023 9.562929 -9.99838 -0.04287991 3.168085 -0.5681561 7.328109 -6.9414487 -1.0143888 1.3628778 7.1972923 9.781244 4.7769704 4.629314 -5.9791594 -2.0191674 7.0073166 -12.630281 12.451218 7.2963195 -6.379571 7.703145 6.8779864 1.3203781 -11.447953 2.2495193 9.396482 0.853637 5.362139 5.347226 11.056344 6.8049974 -8.312146 0.74749845 0.8093319 6.5232544 1.6125221 -6.066456 -7.20691 6.088599 -5.1445804 0.024436355 -4.009752 -2.8264658 -9.848265 3.6720312 5.1371408 -4.0509315 6.833688 5.299251 7.734017 -4.0545177 -8.274559 2.045371 -7.7544174 -6.356817 -12.1748905 -2.3441544 10.23531 3.1424205 -5.553739 -2.3715103 -2.2606816 7.025036 1.0810289 2.2052588 -4.5870914 -4.42211 2.1809645 11.90479 -5.165826 -1.3960768 -2.2006683 6.0652313 -7.6818275 1.3903173 6.490972 1.0140254 -0.38858077 -0.18917383 4.5202255 5.95309 7.5578237 9.322342 5.0403256 -8.510513 3.250814 2.8052607 6.7261047 2.2397444 2.9038684 4.1058207 4.3436255 2.835649 7.660242 8.165021 5.932735 5.1533513 3.17845 -1.1332378 2.621404 5.2783957 2.2364252 -3.6137276 -6.798457 -5.074056 0.058005035 4.533866 1.4864264 -3.5414984 -0.25743076 -0.5922477 3.6412044 -7.107812 -4.1967273 1.3712254 -2.878607 -7.7192364 -5.8014927 1.687184 -2.5132194 7.650602 1.6367284 -0.23018023 3.2558608 -0.41885483 4.229808 2.1555405 5.6559997 0.8496207 -1.0095446 -9.022187 -7.3489285 -1.5496157 -3.3899093 1.8653846 -3.1801033 0.9746276 -2.2164793 4.417475 -3.1843917 -5.5695395 5.321768 1.5828815 -2.18859 4.830435 -0.4717781 6.866151 6.470805 -4.4777184 -0.4033056 4.52067 -5.7053504 1.4001622 -5.1660776 1.9429102 -4.317123 -1.9102365 3.0138905 -2.6079965 7.1319823 -1.5048218 -0.68302834 -3.7481046 -4.985586 5.683328 11.06428 0.015878104 -0.14026135 -2.5850024 -1.9972543 -7.571706 -10.154345 -3.2346387 0.47624856 2.182951 3.687461 -8.377783 -13.179395 -2.0097094 12.043236 4.344128 3.6297297 -1.5302628 14.890871 -3.4215875 -5.7371697 -14.885647 0.117293656 -2.9568677 1.4649482 5.278506	7alpha,24-dihydroxy-5beta-cholestan-3-one is a 7alpha-hydroxy steroid, a 24-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
442166	1.1805166 4.25472 -0.24449348 -0.7723001 -0.6105537 -3.384463 -7.1728706 -1.6648602 -1.9545641 3.2303581 7.95187 -9.085452 -2.1860616 13.023319 3.3586147 2.462485 6.90435 1.0144814 -9.319469 7.401699 -3.6484485 -3.1378343 -3.525256 -6.2549872 -2.9945123 2.8668044 -1.0035691 12.6973505 -1.0106949 -2.1503413 4.045323 -3.041333 1.1233879 6.107104 6.0140433 0.1181735 -1.7116699 4.377649 -1.4420584 -3.1807747 -3.0239356 0.63792473 0.9998322 -3.6009407 2.1025558 -4.805065 3.8112807 -4.499 4.381316 5.3025513 3.0914497 -4.3506904 3.561576 1.8339969 -0.13861534 1.7688086 -3.2828484 0.11308104 -5.1358504 -2.8659894 -2.331294 -3.4462488 -3.3385892 8.878665 1.7784421 -6.3687677 0.83942187 1.0004297 0.9255083 0.30001038 -0.5230498 -0.26955184 -1.3170024 -0.41198438 1.7896132 -3.8242357 -5.8134856 12.229873 6.9689217 4.4706364 -2.5866199 -4.398465 -1.2399516 4.298615 2.6071784 -3.7401607 0.27161238 -4.9525123 13.636811 -6.212394 0.24470349 -0.7075325 1.1063843 -1.7196649 -0.9589029 5.256745 -1.7389778 1.4340214 0.39648637 -1.6513305 1.9256605 -7.252485 -8.367578 -1.7699705 4.0032434 4.391554 -0.86035085 -5.6124244 -0.5090843 5.9630413 -3.6655512 -2.3698828 -3.2607875 -1.4273565 9.519724 -4.9600883 0.15131165 1.887907 4.701176 4.8962564 4.5933657 2.4358191 -4.662134 1.1769546 7.6141925 -10.832228 9.709071 5.2764316 -4.467296 5.9771957 4.0636187 -0.05682352 -11.444144 5.3462996 10.372919 4.389158 4.6391416 2.0854847 6.3981037 6.9166684 -5.1202917 -1.4562492 -1.0183014 3.9180973 6.0616636 -3.6984513 -3.3194249 4.957675 -4.7396936 3.795716 2.5593855 0.32408273 -11.286186 0.55041134 -2.2054873 2.077591 7.7443705 2.6111274 6.5615335 -5.365706 -10.652062 0.22973374 -6.585449 -3.7068574 3.1704998 -4.4919944 9.712358 7.228721 -4.918846 -1.1935751 0.46726632 3.7348948 3.6927738 -1.006688 -0.47499108 -0.89026344 1.8460872 8.143044 -4.3272266 0.7982165 1.5321187 1.5124671 -5.395955 -1.5667205 6.168711 -5.1467695 -1.3450674 1.5413016 1.0574695 4.2141333 2.2352328 1.724519 1.9564385 -0.2508551 -3.0663922 2.6169171 1.5611441 -2.622673 1.6230682 2.303257 5.6430283 -2.5602093 4.1335926 3.7977948 3.4810865 0.46536013 -0.8755189 -0.6176353 -0.15654415 4.068691 -0.13404499 0.73691905 0.4700029 -3.3438504 3.2237194 1.1176847 0.44015592 -0.83131135 -1.7860794 -2.0948646 5.443651 -6.429177 -3.6051724 0.94124204 -6.3883114 -4.342834 0.7055936 -2.1434064 -0.8692709 -1.6577568 3.454282 1.7371876 0.8959335 -1.1676462 0.020817228 2.0709114 1.3422489 1.1493772 -1.9702305 -2.4178464 -1.4098232 -6.0236855 -3.2668147 -0.05686897 0.3395082 -0.8955673 2.6596913 0.92834616 -1.4813298 -0.11658474 3.3225539 4.5167885 4.0086226 1.7275054 -0.47702664 -0.33606455 3.1391096 -7.920814 -2.0782707 -3.3629928 -3.2215128 -4.0900707 -5.04764 0.90485746 -5.470633 -0.68384504 -1.5841234 -0.916891 3.7971175 3.3236437 0.22370972 -4.403115 -0.4561472 5.2438645 9.220485 -2.1671581 2.1078696 -0.6669107 -0.37012446 -3.9955323 -9.978916 -4.294501 -7.01399 3.7689457 6.509957 -6.5647845 0.85805243 -1.8231697 6.3946333 1.0247638 0.1716703 -1.3291283 11.192114 -3.325017 1.6381239 -7.160157 0.7368954 -3.5660374 1.6344295 6.8040934	Ankorine is a pyridoisoquinoline that is 1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline which is substituted at positions 2, 3, and 8 by 2-hydroxyethyl, ethyl, and hydroxy groups, respectively, and by methoxy groups at positions 9 and 10 (the 2R,3R,11bS stereoisomer). It is a benzo[a]quinolizidine alkaloid isolated from the Indian medicinal plant Alangium lamarckii. It has a role as a plant metabolite. It is a member of isoquinolines, a member of phenols, a tertiary amino compound, an aromatic ether, a primary alcohol, an isoquinoline alkaloid and a pyridoisoquinoline.
448910	4.9503894 10.452372 3.4003916 -10.50355 3.5213165 -10.424318 -4.070469 10.634316 -6.7126637 5.6485467 10.653177 -12.696297 2.0453823 -5.020564 -3.3719993 -6.6755753 -1.0138859 9.505102 -16.624432 0.6270813 -9.742882 -6.2078366 -0.66599065 -19.269949 -5.608525 10.7282295 -0.15851802 13.353952 -10.069248 -9.117503 1.3010039 -7.2773776 -1.9520205 9.401455 11.74188 8.893236 -7.2685513 22.710207 -2.7585392 10.230174 -5.999088 -11.654471 -2.3624916 -6.7242594 -17.740267 -0.72615063 -2.9787672 5.548227 -1.5469189 10.053679 13.585007 5.8468347 9.078462 9.451021 9.863495 -11.698828 2.5849674 -3.1312892 -1.802472 -5.791521 -2.9942617 -17.885094 3.5160866 21.815502 8.542148 1.9920818 -0.6356578 -2.8709521 8.583495 -1.0909538 -1.0827426 -0.82731783 -10.255313 10.885896 -3.3030245 0.8105473 -4.503759 10.472598 2.026512 3.697204 -10.187099 -3.8146496 -0.4202359 10.077524 2.8450112 -0.25802726 8.272905 6.8792996 20.31141 -10.58986 3.7676551 9.607825 9.344352 -1.6843209 0.0050759166 -1.379128 7.0405517 -2.1450703 11.022341 10.967194 10.551279 8.328105 -9.215361 -1.801548 -15.850627 6.3835764 3.9383392 0.5269018 5.5334125 16.367952 -7.624508 7.0081573 -12.884299 -1.8367093 3.2861547 0.03734199 -3.2626085 5.0006695 10.2174835 13.368011 18.864801 5.5526 -14.618464 -1.586114 6.901146 -23.558329 13.886332 18.468418 3.5101619 12.128579 18.536213 -9.366311 -8.279108 9.590278 14.542883 -3.2577472 8.970728 5.74513 22.82501 1.5385294 -10.514621 1.4005617 -1.2031981 7.793903 19.91915 -25.38086 -7.8123493 19.715103 -14.288194 3.919936 7.7183003 1.2883649 -12.855545 3.6492987 -9.0175905 7.476089 12.504804 19.223713 25.800585 -2.8251288 -17.650642 3.1050014 -12.142444 -11.994475 11.887496 -0.04367692 13.629304 14.6492815 -10.323852 11.447744 9.381755 15.450295 -1.3292111 1.3287878 -4.9402866 -2.115217 24.33701 8.858295 -17.93948 -19.94578 1.8706003 1.7790177 -8.453784 2.681445 12.345444 7.5682344 -1.9865696 1.4039445 8.254875 12.944245 4.291348 22.187626 -2.379757 -1.5853763 -1.519889 1.8693348 3.6844509 11.197543 5.4805856 2.3063288 -14.089128 -2.7589986 7.5888176 7.753746 3.915899 -10.120428 1.7509223 1.8129194 0.9036791 4.8510604 -7.0042467 -2.16807 7.852333 -14.192578 -0.15569748 -0.13778156 -11.619395 -1.6570491 17.72457 -4.6235604 -7.214096 8.7104845 -9.45499 9.371719 -29.032524 2.316959 -8.691828 1.9933217 -11.14398 10.308006 1.7211859 5.2069645 -10.203878 -8.543062 1.0400213 1.6039754 20.678692 -0.36522132 -8.046156 1.1673096 -0.77463144 -3.6053908 5.5838475 -4.696911 6.8840365 3.854034 3.4036534 -4.379442 -4.7610455 11.070634 9.708332 -1.8550429 -2.6356964 1.1370907 2.7385068 -3.4448152 8.820633 -14.248574 -10.317584 -5.7110276 2.8586745 -9.66568 0.15453473 -7.5805683 11.32703 -1.7518358 0.6599138 -10.814741 11.569048 -6.889369 -8.097205 -4.9252706 4.7920346 1.8431864 4.1717854 20.107939 -7.9122033 -11.387264 11.482147 -5.52499 -6.0245023 -3.5608222 -6.6969266 -3.9543498 14.04151 4.9996834 4.398645 -4.212669 9.9605875 6.986001 14.592691 2.4027255 11.046097 -1.5774317 6.8109026 -12.685286 6.978116 -0.26814595 7.9214754 10.308283	1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-).
138756159	3.700028 20.909899 1.1149476 1.1924866 6.490991 -26.292997 -1.9622861 14.663261 17.42253 5.90546 10.199371 -16.960182 -7.4826045 22.684593 4.9031587 -9.093598 4.5685043 -2.2941082 -35.705963 14.449485 -16.0947 -16.821291 -21.539055 -6.951893 -16.516754 2.5711153 -4.0304894 11.633974 -1.5018767 -14.396614 1.236049 -1.0721898 6.587354 12.399335 24.354755 3.1462061 1.8931756 11.993937 1.8561385 -6.5438633 -9.991379 5.770018 -5.945657 -8.487544 -12.9496355 3.3882325 7.17145 2.3493142 1.1664654 4.5619063 19.632467 -8.0511055 10.333015 9.430047 15.112011 -8.650903 -3.8529148 -5.745447 -15.473065 -8.475219 4.3958683 -5.1636553 5.7831593 7.905339 -7.9663544 1.5915501 3.176706 6.986787 1.3623327 -2.2862892 2.5578423 4.2145414 -19.757662 0.92757493 -2.0298502 -0.856786 -20.620157 15.004538 6.541623 8.480264 -4.722722 -14.644873 -1.2141268 6.168229 -4.1864343 1.1930034 17.352915 8.278538 11.137129 -10.6566105 -6.350905 -3.6334724 4.8644495 -1.2510691 -9.869396 2.0948355 13.790271 -1.8982767 3.1715655 -1.1690134 7.9080353 2.6931705 -18.979734 1.4412524 6.934818 -2.1766171 10.414997 -1.6324106 3.848086 15.287765 -12.363651 -1.7777048 -4.7101603 -6.0551662 25.855757 -2.7526386 0.62404686 -1.7531114 18.709719 12.875222 19.775442 -3.3840225 -30.134583 -0.5028737 13.449261 -22.959923 30.899933 12.939948 -3.0545087 19.33025 8.361227 4.169705 -22.18976 17.572056 35.285446 5.059173 15.12346 -1.5735458 22.596832 21.68263 0.8550346 -5.983169 4.712793 12.786981 29.176798 -7.2385902 -5.9023776 28.370869 -20.872778 1.3446867 18.436747 5.326899 -33.492325 -2.5682147 -3.478845 4.666352 23.787458 15.839661 18.41374 -12.056996 -10.356876 1.1608975 -25.862646 -5.5186567 9.858935 -17.081825 35.80588 10.141522 -13.261494 -2.790375 9.189509 6.4321194 16.726112 -10.573027 1.0254743 -3.8305652 17.834896 6.782741 10.20403 5.1722283 -6.9884853 0.31932366 -5.5442157 -8.78726 11.130769 -9.936657 -0.003331773 -3.3400962 2.883911 -8.694439 20.07256 8.915684 0.43550032 0.73232603 -9.154268 6.344218 0.37381724 -7.509784 -6.1541114 -0.9491037 -1.314947 -12.40859 10.388379 17.018456 10.634647 9.181572 2.216161 -8.452724 12.614652 12.5212 3.9480314 5.1370234 -3.2406952 11.46596 -1.8541911 11.868266 3.7603314 10.174228 6.5629263 -5.4107294 -3.706997 -23.29675 -7.84075 3.2156012 -11.747163 -15.896567 -5.850901 -11.579565 6.8883004 -6.5705805 -2.8639367 10.841193 0.71525836 -0.08003147 -3.2550979 -1.6611139 16.293365 -4.367531 -3.2250717 -4.7913833 4.0264587 -13.602071 -8.582046 -5.272067 11.840616 -1.1339601 6.320456 -5.192275 0.45319226 -2.2380083 10.186189 7.8658705 5.898748 5.5136504 3.3842442 14.452965 -1.46529 -23.083075 -6.609767 -4.375494 -5.1377153 -7.2262473 -4.7797723 2.7512662 1.9455339 -4.2441883 3.1111722 6.143114 5.872439 -0.6425256 3.0933 8.220018 9.875345 -2.6865253 22.966442 10.115672 7.6708174 -12.02005 1.3685862 3.8205135 6.233535 -12.010329 -8.914171 1.1990716 10.702203 -14.161361 -3.0461385 -8.985852 6.504497 -4.727339 6.8154945 -3.988161 19.479546 -8.808418 5.6307135 -13.805071 -9.133697 4.200151 4.125795 7.45028	(N(7)-methyl 5'-triphospho-guanosine)-guanosine(2-) is a 7-methyl guanosine (m7G) linked via an inverted 5'-5' triphosphate bridge to an guanosine ribonucleotide; major species at pH 7.3.
6437033	1.429183 3.8073113 1.4759727 -6.8434887 2.8584998 -5.976328 -3.0479991 6.4045725 -5.80876 5.8257194 7.767342 -8.041434 1.5831388 -2.8117883 0.9068682 -6.7582817 -0.46122468 4.373871 -10.43013 1.4879186 -7.1194634 -4.729025 -1.0573016 -13.414709 -2.052176 7.509307 2.6985157 8.769873 -8.0795965 -6.4842873 -1.2300692 -4.9247956 -1.4553341 8.211617 6.8420935 7.2958665 -3.9890969 14.481521 -2.6444874 6.790449 -2.172166 -8.9436865 0.93065906 -0.11710766 -11.173411 1.5052174 -0.33116823 1.8235116 -2.6641989 7.5406246 6.177096 5.3530674 7.5179358 6.3994894 2.8139522 -5.191736 -0.08411779 0.30741894 0.47900736 -4.9401164 0.36847645 -8.109671 1.3669702 9.997334 3.1618195 0.5080157 0.26512283 -1.1952732 3.693518 -2.4421842 1.7492883 -2.2546961 -4.28402 4.661631 -2.1791084 -1.0617546 -2.4490879 6.9843206 3.8138235 3.2980983 -5.191613 -3.0361362 -0.7837979 8.245492 2.0986784 -0.85423666 -0.56077147 3.0082936 11.824248 -5.5633087 2.4620957 5.7736773 4.4437585 0.8386214 0.52779275 -1.1494677 3.4628177 -1.5303059 3.3490448 7.627466 1.6584742 5.236144 -6.519954 1.0115407 -6.9352183 5.045221 -0.31144744 -0.06973745 4.422647 9.0458555 -9.4207945 4.680179 -7.7310596 -2.9674888 0.9571928 -0.32764652 -1.8227915 5.0664344 2.8311222 12.917665 12.356663 2.7826467 -5.2505336 -2.2872462 5.498438 -14.252527 8.5107975 8.700619 0.122256294 8.591731 12.222534 -7.590422 -3.1022084 5.228056 6.309263 -4.0915637 5.276068 0.91560626 13.35887 1.5894958 -6.88749 0.86586964 1.9785255 5.023243 11.519197 -13.987376 -6.2395906 10.8266535 -8.324924 0.55623233 3.6040277 -2.9513268 -4.088956 2.0710325 -4.9006996 2.538789 5.862934 8.348044 14.539853 -1.672169 -10.225733 2.362734 -6.938399 -5.3870306 8.375159 -0.43454581 5.0173244 8.642797 -6.663781 5.5757546 4.2173514 7.7836256 -0.1965091 1.5593314 -2.1939733 0.5094349 14.09697 6.754974 -12.02283 -11.691065 2.0055456 3.9106445 -5.0171056 2.384056 7.774882 6.335947 -1.7307265 0.31492624 4.6534443 7.9654884 3.6059349 13.525859 -0.95895153 0.20144135 -0.70754886 1.2935123 4.0098643 6.7151847 4.4080977 0.85244596 -6.4980702 -3.8958848 5.4569597 5.0244117 0.9923569 -5.6259785 0.69078416 0.6439839 1.3043208 2.5595162 -5.162453 0.8649986 4.672949 -8.526154 3.0728092 -1.7300047 -6.035658 -3.783608 5.4867835 -3.7365158 -4.0953097 7.7327027 -7.0441403 5.0931516 -15.532127 0.8731476 -4.8239675 2.5726411 -4.5479093 6.633975 -0.49650818 3.2214782 -5.424155 -4.1379128 1.2307807 1.1144222 10.845786 -0.1813013 -5.213441 -0.8058681 -0.6237609 -2.376778 2.122659 -1.9444665 1.2481486 3.6661553 4.5432057 -3.6726797 -5.1941943 7.940078 7.449632 0.5051108 0.3368882 2.0704079 -0.8809656 -4.1148314 7.7196627 -6.7242393 -6.385353 -5.605393 3.0107229 -7.0967445 -1.2964997 -2.5483594 4.672439 -1.2485883 3.0151439 -3.2428436 8.319009 -2.1327615 -4.88665 -3.8051572 1.8824514 4.7998643 2.6312058 9.023157 -3.8272054 -3.506552 7.801441 -5.471162 -7.2341194 0.54801196 -3.0385666 -0.59061563 11.648067 2.4349701 3.0098698 -0.8015592 9.317515 6.1138906 10.826352 -0.11525504 6.550577 0.022112373 2.7752964 -6.4380627 5.0337615 1.14472 5.8921514 4.968034	N-oleoyltaurine is a fatty acid-taurine conjugate derived from oleic acid. It has a role as a human blood serum metabolite, an apoptosis inducer and an antineoplastic agent. It derives from an oleic acid. It is a conjugate acid of a N-oleoyltaurine(1-).
552119	0.933444 2.0534046 0.46235523 -2.3985457 0.178824 -0.09527761 -2.4792876 0.33002472 -2.1894944 0.7695396 3.6533449 -3.71486 0.9469763 1.6024474 -0.6009558 -1.1476276 -0.6250844 0.34037262 -3.797772 0.79340196 -2.2139902 -0.77163506 0.18434955 -3.727944 -1.9103715 0.30424422 -0.9366892 4.634939 -1.9707947 -2.6618967 1.0032499 -1.5782422 -1.7529814 2.5091996 3.1251276 1.3649781 -0.63034546 3.5283241 -1.2181072 -0.09307797 -0.9408142 -1.3698276 -0.4890474 -2.4759867 -3.0812643 -0.7737779 0.6564189 -0.5320746 1.0232334 2.7336586 2.7947047 -0.3953015 1.4123594 1.1711763 0.62656707 -1.9686105 1.1845434 -1.6061268 -0.9694253 -1.5606691 -1.7305176 -4.367063 1.4581994 6.5344067 1.9322326 0.99052155 0.39217663 -2.0995748 1.3228858 0.64776117 -0.94149715 0.19367084 -2.4352005 1.2762357 -1.4746497 1.41641 -1.7907033 3.8233628 0.28587335 0.95352185 -1.6255882 0.5852114 0.14249618 1.4983455 -0.6929871 -0.7780845 1.2103913 0.87380177 6.6499906 -1.6964064 -0.43335813 0.64476347 1.253778 -0.07152812 0.17891693 1.6625124 1.1709406 -0.13063654 2.850923 1.3197834 1.5226443 0.4754783 -1.2670044 -0.87172055 -2.928888 1.4027965 1.1966635 -0.84917724 -1.3470374 3.973439 -2.3584657 -1.1309725 -4.152908 -0.43348897 0.33142596 0.4389251 -0.20539193 1.9590135 1.2440236 2.6031897 3.3791032 0.5910704 -1.903827 0.2720527 1.1835316 -5.4750285 4.369195 3.1848252 1.0673789 2.209364 4.625592 -1.9042572 -3.3862374 3.6910748 2.455608 0.7209542 0.37818927 1.771675 4.6101723 0.8668976 -2.4045894 1.5724999 -2.2372932 -0.25354213 2.9026031 -5.4859514 -1.0935378 3.193022 -2.1783512 1.6776409 0.006790906 0.5725913 -2.9949589 1.4104822 -0.55815446 0.49739558 1.5561695 3.6916928 4.6210833 -1.852263 -3.2318926 -0.18447492 -3.017855 -2.9561 1.4290482 -0.48805088 3.569886 2.8314307 -2.5975645 2.5292554 2.9915674 4.037134 -0.15366285 0.9459793 -1.8071314 -1.0838253 4.617084 2.2135506 -3.389827 -4.4371777 0.055112943 0.95214736 -1.6028123 0.18261081 2.6577427 1.5209796 -0.4249033 1.4347005 0.41833654 1.6504762 0.38738543 4.4671483 -0.5500587 -0.6897683 1.166958 -1.378657 -0.0024636686 1.328678 0.67580205 0.8686949 -1.3894161 0.18775041 0.51257956 1.8860406 0.7948651 -0.12663989 -0.010218125 -0.047956616 -0.3935988 1.48803 -2.41321 -2.2344832 0.74858356 -1.8869753 -0.8385162 1.3321347 -1.2807155 0.18288362 2.0840425 0.32834786 -0.70032114 0.38884753 -1.9229048 1.232527 -5.795491 1.3273845 -1.2974812 -0.0033941418 -1.0668815 0.6446884 1.6817086 1.5367665 -0.7811834 -2.5842674 1.3839594 0.59270614 3.7040353 0.029741269 -1.9220684 0.2423579 0.23124978 0.9332227 2.5683486 -0.40678617 1.2575502 0.023934968 1.3648129 -1.2110558 -1.556498 0.6115013 0.7982794 -0.33986574 1.3432233 -0.8709224 0.5509515 -1.0421472 0.8595589 -1.4134043 -1.0091316 -0.63015336 1.2850635 0.35336965 -1.6354293 -1.2807463 3.750166 0.90980947 -0.37862825 -0.93084455 1.6105106 0.27885127 -0.32481188 -3.0712118 1.4611303 0.32396454 3.5459797 1.8733683 -0.0588167 -1.8309069 1.890462 -0.9691954 -1.0234975 -0.95117587 -1.8898515 1.048856 3.2394843 1.6417959 1.1952659 -2.469818 1.0443118 0.9578821 2.3067997 2.2020726 2.9298315 -2.4950635 2.1754475 -3.5769436 -0.7283999 0.7648766 -0.3762819 1.7875332	1-butoxy-1-ethoxyethane is a diether that is butane substituted by a 1-ethoxyethoxy group at position 1. It has a role as a metabolite.
177	-0.41524705 0.61381906 -0.7613355 0.2731061 -1.5888164 -0.38279498 -0.24457261 0.07906281 -0.8268114 0.7132047 1.3240502 -0.58451945 0.82086444 0.80953145 -0.087552264 -0.6431171 0.9537269 -0.10826579 -1.4197638 0.654136 -0.3292253 -0.2632877 -0.41045895 -0.19620906 -1.3387762 -0.722778 0.40003687 1.1879983 -0.10112788 -0.85551393 -0.35715407 -0.42201957 -0.19619662 0.9173928 1.8165861 0.8171167 0.5309782 -0.13839988 0.70248485 0.010932356 0.42386597 -0.14253795 -0.09118755 -0.20069805 -0.5244658 0.22258997 0.5489909 -0.51957077 -0.013241425 -0.0397451 1.0650575 -0.17502822 0.28987852 0.089876205 -0.10947265 0.43607944 -1.0846456 -0.5810255 0.05305097 0.001460705 -0.010802511 0.4128892 -0.15013424 0.94828963 -0.82746404 0.95491207 0.79215145 0.575465 0.9004969 -0.9220183 0.41984612 0.67467797 -0.4107535 -0.16804382 -0.033956937 -0.21077153 -1.3446741 0.9389675 0.4655592 1.0020709 -0.540432 -0.4467433 0.08551395 1.2417924 0.06944473 -0.6444545 -0.5966573 -0.9387078 1.0679055 -0.6480985 -0.43711543 0.29022965 0.57412994 0.3485068 -0.54049844 0.07728072 0.4215296 -0.40471348 -0.18145819 -0.50291157 0.72650003 -0.8468136 -0.5145718 -0.27119792 -0.30331507 0.2886539 -0.1252736 -0.3136004 0.05067256 0.11685625 -0.56354827 -0.10213533 -1.1640636 -0.5850202 -0.5187298 0.017846048 -0.39363334 0.69026375 0.24689409 0.59368044 -0.13142414 0.073527046 0.6076016 -0.2032735 -0.01476641 -1.4908034 1.3130709 0.36562824 -0.16023216 -0.017625295 0.6945205 -0.5217381 -0.9962516 0.39980108 0.08055404 -0.5065232 0.5204013 -0.29962915 1.0817038 0.8337538 0.49566185 0.41375825 -0.15477799 0.6087489 0.9189789 -1.1885834 -0.7296163 1.1429098 -0.371747 -0.6391073 -0.27715558 -0.19209032 -1.2677562 0.27638692 0.4994322 -0.4138853 -0.055075802 0.33747664 0.7174821 -0.70799637 -0.7575351 1.284373 0.29416 -0.034042805 0.45639086 -0.49704504 0.65563667 1.0627953 -0.7828928 -0.106620476 -0.16898248 1.1804204 0.16209555 0.35573858 -0.40214974 0.13190608 0.65359944 0.39516994 0.33588284 -0.4076247 0.104998715 0.006630171 -0.7510018 -0.3458141 0.123434946 -0.2925912 -1.2181222 0.012299463 0.09982085 0.04987269 0.8198834 1.1831317 0.78639144 -0.40896377 0.57561094 0.5652179 1.137229 -0.17822193 0.68624675 0.7592389 -0.013472125 0.10148138 0.42976674 0.5854769 -0.049824715 0.3320105 0.17434837 -0.16798906 0.58289605 0.4150949 -0.001462914 0.29750675 0.7443642 -0.56297326 0.5832795 -0.59767014 0.51829493 -0.46526778 -0.09078416 0.31514174 0.108510554 0.46985987 -0.14948988 0.32704628 -0.5224633 0.51574045 -0.37304625 -0.52646196 -0.6171164 0.5267097 0.15513092 0.41598073 0.46341735 -0.112613946 0.73331654 -0.05195021 -0.7148789 -0.57203084 -0.4154821 -0.5981588 -0.7053098 -0.41631144 0.09510116 -0.05767493 -0.5575562 -0.08789298 -0.2947716 0.451423 -1.0089111 0.23142548 0.09215801 0.27165252 0.67230934 0.2267345 0.4853458 -0.18348168 0.34627825 -0.4715952 0.021657422 -0.16411862 0.026841506 -0.10107915 -0.9982286 -0.8718501 -0.79417336 0.25564966 0.87957865 0.09192571 0.8545426 0.28776485 -0.4433998 -0.66106457 0.13340525 0.2401811 -0.5385748 -0.39312178 0.67885023 0.98638135 0.22961931 -0.6708513 -1.6243776 0.66571563 -1.0124242 0.680838 0.6568827 -0.041695192 -0.3073517 0.24533162 0.34292066 1.0025401 0.46085614 0.059469596 0.26161242 -0.114258684 0.009619981 0.35522836 -0.35523295 0.07824653 -0.23307368 0.08006367	Acetaldehyde is the aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke. It has a role as a human metabolite, an EC 3.5.1.4 (amidase) inhibitor, a carcinogenic agent, a mutagen, a teratogenic agent, an oxidising agent, an electron acceptor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.
9547311	8.547601 12.346612 -2.2826018 -2.6961215 -6.545855 -6.6963425 -7.937327 -0.33147347 -2.6411657 8.783747 8.527026 -9.290564 -0.2684973 14.951538 1.5378065 0.49746263 9.996627 -1.9484372 -11.010365 6.720584 -9.6123295 -6.404897 -8.087869 -5.539617 -10.189566 2.1215777 2.1177323 17.47996 -0.63980997 -5.714122 1.7795012 0.28186888 -3.5918264 7.7575397 15.744615 -0.3206855 -1.1766078 2.7033622 -5.751639 -0.4797257 -5.313013 -1.496855 9.389876 -1.9397489 -4.558697 -3.3134549 3.8118029 -1.2104412 -1.7159309 4.9519477 9.320167 -2.011677 5.000075 1.3514566 2.5554333 5.2314177 1.1220865 5.5230503 -0.8787021 -1.6688894 3.891976 -8.647629 -2.6890423 13.253641 -2.0535834 -0.25801957 3.686789 4.212447 1.7104979 -5.6067824 -1.1503652 5.0942397 -6.8491535 -2.9207857 2.3163347 -4.4930644 -6.537099 14.730484 6.2014713 6.379013 -3.9044294 -1.7992139 -0.7072891 9.943196 2.6929104 -7.277578 3.3445244 -4.451889 17.76393 -7.695081 2.7831008 -4.0429454 -2.8206291 2.1468008 -4.3690853 6.1752076 -0.84537286 1.4705693 -4.9621396 -0.44797015 4.3299155 -8.850426 -9.669649 0.2615973 5.7214303 3.3876672 -8.009646 -1.9451649 -4.0677805 6.575732 -7.7725453 0.2646598 0.15400752 -2.453711 5.352018 -6.609237 -4.214947 -0.0585784 8.770793 10.0824175 4.5047774 2.9839938 -4.534033 -1.8431213 7.199233 -12.0483265 12.269412 6.2673273 -4.4110823 7.1329765 5.578355 -0.10327421 -12.219108 2.3439193 11.544772 0.74658984 3.4519632 3.25376 9.7895975 7.449431 -6.465185 0.054546595 1.4959955 6.5130615 5.181833 -5.9152856 -6.9622903 8.006227 -5.4696274 -0.90391827 -3.0857918 -2.9520926 -11.3341675 5.3981194 5.4334116 -5.22427 3.9799595 6.526077 7.872274 -6.1928797 -6.207843 3.4620929 -5.4995794 -6.171702 -8.50838 -1.040527 11.387447 3.0359886 -1.9922429 -0.79412055 -2.9277823 7.2970877 1.0938127 0.691531 -3.6455958 -2.1447716 1.471825 7.794886 -2.5113218 1.7228167 -1.2879367 4.278203 -7.239956 -0.8070518 5.319364 -0.96430737 -3.09209 -0.26340798 3.5305629 3.8103068 7.9698753 9.552582 5.656501 -6.5295124 1.6567208 2.8419473 6.7797737 -0.12619773 3.3303185 5.472617 5.670863 0.9917669 6.1981416 6.6172166 4.7245364 3.5230305 2.0016384 -4.6716595 3.0684822 2.9481518 3.0359132 -1.8967787 -3.5504165 -3.3932865 0.6443276 3.7425256 2.2193441 -5.0819597 1.6293412 -0.06223849 3.80138 -4.9037685 -2.4598851 1.303625 -4.779247 -6.0239077 -5.443127 -1.5800481 -2.0721333 6.423399 2.2733197 0.7983357 6.907773 -1.0593346 4.3063846 0.1560992 4.6255674 0.28568625 -2.4635913 -9.906465 -6.992655 -4.689346 -3.7939548 -0.2713922 -2.81888 3.2175455 -0.9313346 2.4497113 -2.6723127 -3.0388694 4.4994793 3.6923153 -0.59954166 3.889956 2.0074804 5.3453693 6.821132 -5.661759 -2.3163083 1.2840312 -4.8804026 1.1231213 -5.5118937 -0.35761654 -7.0746827 -1.2386186 4.078583 -1.3975362 6.3223486 0.84118026 -2.0719178 -3.3353918 -4.4318647 7.3060894 6.8596706 1.5755473 -0.18182234 -0.226287 -0.5156771 -7.3721266 -11.994528 -1.3620648 -2.34115 2.0374603 3.1893198 -5.9142947 -10.984325 -3.2755563 10.217069 5.2960377 1.8428013 -0.5180345 13.049434 -0.9573355 -1.4444625 -11.9500065 0.5936255 -3.0987015 0.13474941 5.4804683	(24R)-1alpha,24-dihydroxy-22-oxavitamin D3 is a hydroxy seco-steroid that is calciol with C-22 replaced with an oxygen atom, and additional hydroxy groups at positions 1 and 24. It has a role as a metabolite. It is a triol, an ether and a hydroxy seco-steroid. It derives from a calciol.
6419736	0.18603483 0.84630424 0.39402893 -2.5406356 -1.9639176 -2.4277742 -0.2987028 1.9855213 -0.771562 1.7301292 1.2881542 -1.5731813 0.22707567 -1.6134274 -1.0188876 -2.8867822 0.7161496 -0.23182425 -2.5105433 0.07986692 -1.9171431 -2.8031063 -1.6264691 -3.2788882 -0.52332354 1.3303101 1.6445564 2.8805544 -1.2646669 -3.1810827 -1.6184897 -2.9850984 0.53929204 2.314776 1.1787143 1.4842848 -0.36262268 3.4463718 0.41462812 3.8414023 -0.8513448 -0.59749264 0.74931 -0.97531754 -3.2180068 0.8434477 -0.31863344 0.7351403 -0.99451536 1.6311052 2.7873435 0.1741138 2.098088 3.0991826 2.100424 -0.14017236 0.93823475 -1.4610454 -0.24559687 -0.58711326 0.42684376 -2.0085783 0.45796892 1.9333011 -1.1576103 0.67806804 1.5870284 -0.55773824 1.9429103 -0.06956142 1.6319876 2.0737212 -3.0091615 -0.17686452 -2.108781 -1.1123046 -1.8319236 0.08108664 0.40818527 0.8481405 -1.9655502 -2.5113764 -0.9764273 1.0383077 1.548949 -0.6667161 -0.3091932 2.0587578 1.0990891 -0.29640105 -0.7381401 2.3759928 0.57549405 1.6585389 -1.080762 0.37318057 1.4836277 -0.36461243 -0.09793502 -0.26055107 1.3515171 -0.5440104 -1.9102651 -1.7770364 -2.8760753 0.5493877 -0.69533527 -1.4095899 0.9968571 1.8816134 -1.096636 0.2565401 -3.1725378 0.11550522 0.2297614 -0.06718209 1.1882873 0.6747961 0.7374769 2.3544912 2.3146045 -0.16014078 -0.7377334 -0.8411135 -0.014999166 -2.9037478 2.5966983 2.7838917 0.48253277 1.5664979 3.1088283 -0.9561589 -2.686664 1.4665592 1.9519476 0.32861796 0.39439526 0.35965645 6.2346544 1.1138268 -1.3178347 -0.104891986 -0.7347971 3.173095 3.343248 -5.27968 -0.67609614 2.1840088 -1.693719 0.88910156 -0.016682737 -0.0040271766 -3.9325442 0.19885068 0.055847332 0.017196385 2.8314097 2.3492844 3.8358033 -0.9351566 -5.223903 1.222538 -0.7306064 -3.0404756 0.9940169 -2.307514 1.9239634 2.7220933 -2.864709 2.023467 0.8176232 2.1157196 0.48400545 1.2581183 -0.38180226 -0.97483325 3.8176262 2.9952626 -1.6118231 -3.4800985 2.2504427 -0.29669565 -2.484659 1.4248884 1.577032 0.6059395 -2.6314158 1.7306294 0.3207605 2.3473408 2.540361 4.0568647 0.4140529 -0.44637653 -1.8201876 0.064580604 1.7782652 2.119809 0.6516977 -0.29861706 -3.3325653 -0.65379846 1.3122258 2.95992 -0.8076433 -1.5757473 1.1739724 0.98244196 1.0189791 1.4502465 -0.75766194 -0.036864094 0.49045616 -2.150217 2.010975 -0.7990718 -2.6409066 -1.719461 2.182155 0.70964456 -0.09644601 2.6699967 -2.7998679 2.1405907 -4.4524736 0.73547626 0.18475877 1.773507 -2.465398 0.9086946 0.25846922 0.69067657 -2.7223072 -2.1653223 1.1989119 0.9044743 2.8728428 -1.0175152 -0.9221897 -0.1926091 1.1482648 0.81038517 -0.33907264 -1.0303193 0.95518523 -1.3348585 0.58896565 0.97363925 -1.5691887 0.76881695 2.9293754 0.3900277 -0.93557453 0.5242976 -0.39686495 -0.3256348 2.6417515 -1.2582595 -0.7193273 -2.0280263 1.278336 -3.13456 0.4168301 -0.7013183 0.33331257 1.4909253 -0.0104959 -0.65383804 2.1676426 -1.9392248 -1.9409204 0.23763904 3.4571598 3.2332952 0.9479638 1.444708 -0.21281354 -0.7330935 -0.692873 -0.84639883 -3.225605 1.1869063 -0.43683848 -1.6217058 2.254922 -0.29573926 0.69648916 -0.5749323 2.3912907 0.48102754 5.0142107 0.92174584 1.9481748 -0.72798026 -0.011692405 -3.0471456 1.0042104 0.30427113 2.7756455 1.8348396	5-oxohexanoate is an oxo fatty acid anion that is the conjugate base of 5-oxohexanoic acid, arising from deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion, a medium-chain fatty acid anion and an oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 5-oxohexanoic acid.
5461027	4.0785227 3.4380496 2.5084078 -10.256193 3.1511173 -5.692241 -2.8935707 9.012184 -7.936726 4.398419 6.6748524 -11.7226 1.3782208 -6.0580807 -3.7775853 -6.5842967 -3.9378636 8.269224 -10.5111 -2.4584374 -8.114548 -4.742754 0.15416895 -19.443274 -2.2987325 12.634477 0.7405587 10.81547 -8.027903 -6.663411 0.8043847 -7.7176356 -0.2596045 7.8467407 8.099585 7.588021 -8.207605 20.97125 -3.5823064 11.88586 -3.975456 -14.405805 -0.07968441 -2.0163445 -13.76078 -0.42895022 -4.6381755 4.1514373 -1.1083794 8.36438 9.925469 5.2845836 8.349385 8.721435 6.5537267 -10.908056 2.9003117 -3.2497904 1.5554544 -3.460702 -2.8507602 -15.127389 0.25450933 16.930025 10.299018 0.3122895 -2.3773592 -2.088915 4.403004 -3.6485434 -0.6038048 -4.040926 -5.499372 8.417876 -3.4090521 0.10990065 0.33352494 6.8872967 0.87629634 0.96004796 -9.583011 -3.7359607 0.59538233 9.193762 3.0048943 0.0028204992 4.4402823 4.8620915 15.053653 -7.845606 3.7420247 11.301211 7.8212123 -2.1617582 0.9786937 -2.1929286 1.8763909 -0.59212273 7.8178444 11.947983 7.791539 6.962871 -6.656657 -0.50831854 -13.777612 8.445029 3.5211296 2.2486448 6.1014524 12.756682 -6.1201973 10.425262 -10.75272 -1.8896918 2.1973436 -1.6965785 -0.33886606 4.2488513 8.59212 13.580394 17.065918 5.4423842 -10.896687 -1.2229686 4.3334985 -19.633545 8.189361 13.777137 3.31477 7.4157124 16.364061 -11.727746 -4.5334697 4.920549 8.256456 -3.4631207 8.2452965 4.14036 18.312088 -2.597346 -10.016068 2.4154434 0.78308403 7.2685337 15.164113 -20.429697 -7.6619496 15.4248295 -10.491457 2.1679223 4.907695 -0.20581967 -8.401265 3.3774092 -8.684091 5.6509676 8.465262 14.243278 19.661432 0.5194913 -13.433856 3.4192038 -8.303036 -10.831346 10.965817 1.6784976 6.643369 13.8253565 -5.8734097 10.899852 5.518298 11.389164 -2.6241064 1.2481853 -3.1965942 -1.4568882 18.116982 6.2129583 -17.667316 -19.241924 2.737432 2.3568559 -5.946475 1.9925482 10.143272 6.4137983 -3.4299717 1.2072816 7.755642 14.05071 3.693509 17.918005 -5.6867976 -0.261313 -2.8476694 2.2494755 0.12844124 10.65872 8.016517 1.8061622 -11.385744 -1.6954361 4.9654975 5.3779044 1.9339545 -12.90078 1.6659251 0.99576586 -0.27996373 0.72237384 -6.9825587 -1.6551261 8.093079 -13.766648 1.2098292 -3.0115209 -11.777513 -2.9694605 11.760114 -5.079098 -4.864219 7.7670684 -7.7066584 6.356013 -26.080833 2.8477063 -6.043335 -0.45275635 -10.373764 11.093011 -1.5034181 2.4236288 -9.025304 -5.9624243 0.71572185 0.9667385 16.365862 0.76846266 -4.714773 3.4951935 -0.9329163 -5.6787252 4.495972 -3.5836031 4.622758 5.191488 4.945902 -3.286525 -5.8739643 10.339761 8.514522 -2.3035564 -2.4950993 3.3630245 1.4569681 -3.8147745 8.203424 -11.220178 -10.38369 -7.3631854 2.129025 -8.23487 -0.07140204 -6.3414454 7.551361 -0.3124072 -0.015896797 -11.276526 10.963465 -4.1494527 -8.906521 -5.577206 3.509775 4.74635 -0.7110513 15.049205 -5.605504 -6.392327 9.620623 -7.188838 -7.936885 -2.7462466 -4.9757104 -5.4923143 11.889261 5.823589 2.845396 -0.32474458 8.530609 8.023909 12.911618 4.320558 7.3192625 0.96533734 4.817077 -10.209964 9.148804 -1.0724901 7.1796694 7.748386	Triacontanoate is a straight-chain saturated fatty acid anion that is the conjugate base of melissic acid, arising from deprotonation of the carboxylic acid group. It is a straight-chain saturated fatty acid anion, a fatty acid anion 30:0 and an ultra-long-chain fatty acid anion. It is a conjugate base of a triacontanoic acid.
9903970	-1.0640734 3.9384127 -2.41379 -1.3348073 1.8595988 -6.169262 -8.040193 1.5313191 -2.8018239 0.39892426 4.7120976 -5.3799186 -1.0361089 8.994821 3.8741279 0.5181318 3.468813 1.7955905 -6.6255903 5.114326 -4.0391827 -1.0262082 -2.0924299 -5.62218 0.0035611913 0.7120855 -1.8217014 8.11158 -0.01372005 -3.2440586 0.6698929 -2.6106803 4.897058 4.598117 1.5130758 1.6173208 3.0105119 2.0425835 -1.750927 -3.123589 -4.193418 1.5463561 4.6161084 -2.648682 0.31180403 -4.4884567 6.4711337 -5.154581 0.78064203 2.338138 4.526389 -2.2973838 4.122423 0.8416531 -1.6437919 1.3185557 -5.141919 -1.964227 -5.143873 0.34760362 -0.7666162 0.9600199 -3.4288275 3.790178 -0.57502574 -0.5993403 -1.2737505 2.0581918 -2.356957 1.6776371 0.06586003 2.5849972 0.8936313 0.23204434 -0.23011324 -2.91696 -4.75426 7.8551593 7.586974 5.358392 2.1644783 -2.740148 0.78560627 2.1698537 -1.237332 -3.7797928 2.072091 -4.230969 9.529244 -2.9180946 -0.7068865 -5.832257 -0.30935037 1.1473517 -1.1962277 2.6778107 -2.742424 1.1346638 -6.1809683 -0.30035827 0.050269943 -5.690938 -6.7238564 -1.2345568 5.1247373 2.5171893 -0.26690304 -4.3552613 -0.31294894 3.535719 -1.3382851 -3.6920502 -1.938596 -3.845012 8.159383 -6.9869795 2.8970113 2.5892112 2.6537135 5.838179 0.93803596 -0.853059 -3.3730001 0.62768775 8.253561 -6.9516215 5.812226 4.573862 -1.3599992 1.1539367 2.4490178 -0.4318798 -9.311965 3.5920684 7.721933 6.0346627 0.12349573 -3.2156215 0.86320627 4.816423 -1.4413764 0.35272008 1.7745749 2.3504725 7.364483 -4.1531568 -3.0130694 2.4667242 -6.2996745 1.7072893 6.1373353 -4.102547 -9.003452 1.064907 -0.3841734 -0.73625785 4.225614 -1.0236233 -0.09662987 -6.331174 -3.051683 -0.48948184 -5.82003 -2.2053697 1.1577564 -2.6037345 10.929207 4.468852 -3.9839032 -4.822519 -2.6255617 0.032381758 7.177633 -1.9356983 2.2562177 -4.595149 1.9777257 1.8664186 -5.4628234 2.5475693 5.027689 1.0947843 -6.14155 -3.1797216 4.3125343 -1.4923447 -5.990641 1.9129035 -2.0871072 1.3531668 7.480337 -3.0452006 -0.8398144 -1.3329384 -4.3145585 -1.0316269 3.1969595 -2.897801 0.2514802 2.2171783 5.134035 -8.044606 1.6707504 1.0365263 2.6003304 0.9024499 -0.39931512 -2.462265 3.2258105 2.0965748 -0.89545923 5.0543404 2.0258634 -0.21832153 4.5199795 3.0826235 -0.85260457 -0.06517991 -4.0924206 -2.355065 5.917358 -10.388131 -5.420943 -4.594129 -4.9176297 -1.4503231 3.497253 -6.0683637 1.5737146 -1.1917367 3.121129 6.021306 5.3785114 -0.47432667 -1.3618062 0.58476514 -1.9655577 1.9500397 -1.820729 -0.83122575 -1.1272123 -7.9472957 -5.508237 2.2689734 -2.980555 -2.485353 4.482209 1.0857271 -5.8266654 -0.9504373 2.534055 8.27528 4.0362267 0.033052847 -4.0326176 0.27257133 4.7767296 -4.160933 -0.48993847 -6.21799 -2.164753 -1.4193892 -5.648726 0.75125074 -8.953033 -2.5916815 -2.6226437 1.0813476 1.0056375 5.4044757 2.0290585 -5.678008 0.00047439337 9.22208 10.160964 -6.3771577 2.2667577 5.233553 -2.9696643 -2.1951845 -10.46956 -6.1634326 -4.517031 6.8769064 2.1835864 -3.0187314 1.3021412 -1.6506633 5.616444 0.71809816 -0.47756344 1.8797312 7.09217 -2.8155696 3.4203734 -3.0809424 2.8201365 -0.29011172 0.28163812 4.4910955	5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole is an organic heterotetracyclic compound that is 2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole bearing methyl and chloro substituents at positions 2 and 5 respectively. It is an organic heterotetracyclic compound, an organochlorine compound, a cyclic ether and a tertiary amino compound.
124079384	4.181187 12.306205 6.193269 -13.945807 3.2881536 -16.92595 -6.0834804 8.634579 -6.4361124 8.478787 11.583369 -15.122489 -0.5152389 -1.3993938 0.44501072 -7.937934 1.2527549 7.3248734 -27.619333 3.7360966 -11.184206 -12.582329 -3.920364 -24.663517 -9.777233 14.997093 3.3006306 17.69171 -9.699703 -12.373156 3.3969371 -9.698545 -1.0431594 14.0962925 21.681816 11.58463 -9.777505 26.803633 -3.4881608 12.274198 -7.236172 -16.489592 -2.2004156 -2.6409006 -18.303492 1.1832359 -4.571609 8.728398 -2.5205026 19.941664 15.373429 6.962651 15.408696 9.34032 14.079044 -12.473415 0.8768296 3.2972379 0.56083447 -7.84198 -1.2654747 -22.270777 2.8248394 24.118818 8.469545 0.77068794 1.2149935 -1.303736 5.2944126 -9.598644 1.0579758 -1.1701097 -11.758009 11.163864 -3.8386137 0.05685763 -9.206524 15.621679 2.226338 3.8765075 -15.662954 -5.087982 0.39938885 15.305771 5.483859 -1.8439423 8.698128 5.407125 24.776821 -13.246096 4.809614 9.833973 11.000089 -2.4710705 0.82197654 -3.4150257 4.8296843 2.430282 8.289317 12.077416 13.195605 7.9412637 -14.380302 -1.6529131 -9.94985 10.994603 1.6449101 4.8789024 7.9163656 16.874006 -12.3715515 10.650691 -13.721863 -5.586097 7.8160295 -5.392618 -8.395897 10.580165 15.587482 20.873032 25.90056 7.741644 -13.854613 -1.2006925 11.632846 -36.143673 19.23584 23.99089 -5.535464 15.876194 20.069548 -10.669032 -10.955613 12.79278 21.452902 -4.8794265 9.591046 2.3161118 29.296392 4.9601555 -14.245617 2.418276 4.8222723 10.744847 28.06032 -30.404028 -12.384061 25.29914 -21.274027 1.9589394 8.475755 0.09665848 -16.588724 7.7435308 -9.421038 8.329024 15.303005 22.201908 34.28192 -4.4080772 -25.41056 6.271962 -11.905607 -14.002208 17.503 2.05095 21.008577 19.11544 -11.435914 13.031129 9.205603 21.074352 0.18925792 -0.09655522 -6.001479 0.06315006 29.80393 13.996764 -23.006128 -23.413038 -2.8182204 4.4039345 -13.133445 3.0529134 14.21029 7.1848965 -2.0528448 -4.0367675 10.866174 15.621667 6.955094 25.007793 -4.1467123 -0.086838946 0.8934709 7.2209578 3.5227582 12.309319 11.215859 3.5022357 -8.885831 -1.1700965 8.239132 9.991822 5.8517795 -14.107304 -0.58535033 -0.83163595 1.4151427 2.7396176 -6.25774 -1.4946234 6.8283463 -18.87036 -1.1954174 1.5972774 -11.24591 -4.1760015 17.127811 -10.235716 -7.050284 11.61321 -8.761175 12.071979 -33.182648 1.0602553 -14.557413 0.6291682 -9.425651 15.599856 1.0497607 3.559466 -7.356235 -7.3657956 1.4545845 -0.4696085 23.965115 -0.14834662 -14.911547 -3.1220298 -4.0539904 -7.2581487 5.8172636 -6.1334424 10.29686 9.297289 2.6728408 -7.9237943 -8.444426 15.967925 12.77337 0.2702635 -3.8377898 7.470637 7.131258 -3.8824172 13.05234 -17.927189 -16.130749 -6.616526 1.3640742 -12.525708 -1.7836131 -7.839328 10.54255 -1.6227565 7.188188 -8.531202 18.388536 -7.0999527 -9.339463 -6.604128 0.79492235 4.1714973 7.2742634 27.93275 -6.807941 -7.7143183 16.909874 -5.080497 -9.159309 -0.24154678 -4.5797153 -2.241561 21.134796 5.914628 -0.768706 -4.030304 17.613134 13.677555 15.7209425 2.4073079 18.364407 -1.9919631 8.572364 -16.110924 8.290627 -0.9977269 9.991858 9.114735	Beta-D-galactosyl-(1<->1')-N-henicosanoyl-(4E,14Z)-sphingadienine is a galactosylceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a henicosanoic acid and a sphinga-4E,14Z-dienine.
612456	4.5344834 5.6826563 -3.6746924 0.12578061 -3.57371 -2.0522914 -6.6325207 -0.67442304 0.38342926 4.456354 4.8896894 -3.9478393 1.0181229 8.004854 2.0187378 -0.644503 8.459331 0.664214 -9.147828 5.166743 -0.5841962 -6.3576355 -6.727682 -1.4570078 -4.738095 1.0285865 -1.444151 8.372609 -0.11566924 -6.0468206 1.9619982 0.060720198 1.234246 6.5399613 7.7881165 -0.9638731 0.3416797 3.5634613 -0.5059298 -3.2998447 -4.3218384 2.577985 8.33774 -3.6681213 -1.4516339 -3.0409818 3.723753 -3.8241754 -2.8174474 0.55500025 8.043066 -3.0309649 3.2399933 1.2281135 -1.4593992 5.755143 -0.6478634 0.6436683 -2.1446407 -2.0678146 3.1517444 -3.2083151 -3.8887951 8.176254 -2.7857935 -0.18218616 1.9610149 5.7390966 -2.9735956 0.6356855 -1.5852745 3.3124163 -4.9120593 -2.6379688 0.872571 -1.146863 -1.0241396 7.6239414 5.8149796 6.478839 -1.7763841 -2.3988924 0.24975117 8.3221655 1.3394262 -5.472477 2.5392861 -6.410321 9.77289 -4.176381 0.7037473 -3.6158092 -3.327578 0.73725224 -2.5089192 3.9716842 0.8629038 -0.031641357 -4.9216657 -0.41025218 3.7320395 -8.049085 -5.519277 0.23523161 5.0356226 2.3758562 0.36339283 -4.344024 -2.9412386 3.6119802 -3.5237973 1.8373275 0.5060997 -1.8578317 7.492837 -2.732231 -0.15992151 -1.6081022 6.0196466 5.9374547 1.5818019 -1.3730106 -3.2790935 -0.3129363 6.780662 -8.1075 8.433473 2.232543 -1.466227 6.136674 3.5065951 0.16567567 -8.199913 1.4775846 10.390668 3.498367 2.2679217 1.2622163 4.421181 8.173922 -0.24427693 0.7366169 1.9317496 2.98255 2.7598522 -3.663206 -7.0288734 5.181986 -4.88598 -0.6492264 0.93287456 -2.4068234 -7.4569345 1.610327 -0.06810379 -0.15785578 3.8186843 2.8475013 -0.2921263 -4.4001074 -1.3789448 0.6646971 -3.6060932 -0.61677647 -2.476138 -3.2698421 8.597331 4.040813 -2.8175426 -5.078401 -3.5734725 2.4939895 4.4175873 -2.3257036 0.43079227 -2.0833073 -0.31720418 1.4578761 -1.2220883 3.906515 -1.3705066 0.66004676 -4.4161873 -3.7907557 3.3115091 -1.7061304 -6.819864 2.8661206 0.75270605 0.8479784 7.604612 2.746903 0.9871265 -2.806215 -0.96747303 -0.03249757 4.445137 -1.7522206 2.6164782 1.2299635 4.7999234 -4.09861 4.1562557 4.5031977 2.9460175 1.949411 1.4509584 -3.1506023 2.9431124 3.1247344 0.9848749 5.3329287 0.4380453 -1.5085862 4.9697704 2.2010176 -0.39333513 2.432272 0.01550307 0.6745572 6.1029043 -7.803505 -1.4784333 -2.4612052 -1.8918926 -3.9729266 0.00027599186 -4.4654484 1.1510254 1.505502 0.9994819 4.2099285 3.3158233 -2.4930842 0.96562815 2.7054784 -0.49460316 0.88489497 0.21849349 -5.9464993 -1.2499769 -6.928197 -6.005814 2.0655735 -4.234605 -2.977255 2.174158 2.0031245 -3.5299156 -3.431909 2.4295583 3.5243096 3.810269 2.9202003 0.666541 5.5288854 5.685265 -6.553625 1.5112876 -3.3276331 -6.583082 -0.86549294 -6.6671863 -0.9501047 -4.9146037 -4.2631145 3.793884 0.28941378 3.8587706 0.25769007 1.9107945 0.3458456 -1.2185284 9.698149 5.3317623 -3.7569215 1.9235483 4.62635 -1.9712197 -4.0974655 -9.037459 -5.4931917 -4.8909245 3.064316 2.8177812 -5.0974336 -5.7606106 0.18105297 4.854035 1.7192054 2.1278872 -0.19344155 9.684042 0.9562596 -0.39014947 -9.758491 2.7298312 -1.7390193 -0.14676511 5.7290964	2-amino-4-(3-cyclohexen-1-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene-3-carbonitrile is a member of the class of chromenes that is 7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene carrying additional amino, cyano and 3-cyclohexen-1-yl substituents at positions 2, 3 and 4 respectively. It is an enone, an enamine, an aliphatic nitrile, a cyclic ketone and a member of chromenes.
10800	2.5819845 6.494828 -0.19813588 -2.9329882 0.4019968 -6.3535137 -4.7583303 3.5113497 0.8666484 2.5474732 8.690073 -6.284653 0.81473374 4.441387 2.3205302 -0.7103753 -0.24053186 -0.6670394 -6.0014467 3.3645096 -4.505401 -6.069914 -0.18387297 -3.316822 -2.76983 -0.25061592 -0.26481143 4.1458316 -2.0962842 -3.1761973 -2.4915655 -2.0894487 2.0621855 2.333216 0.21968155 5.045889 -0.5493353 4.5158486 0.7044433 2.0205934 -1.9514589 -1.8350284 -0.13645452 -2.164537 0.79947764 2.0687885 6.0626044 -3.2068748 -1.7859751 1.1297894 5.7216287 -2.0366638 1.9873053 4.3063626 1.0106816 -1.0788978 -0.22943191 -1.7359459 -4.746561 0.5607569 0.9916339 -0.39194775 -0.029149398 -1.6752559 0.7306835 1.6450669 3.2046828 3.88551 -0.19084747 1.1042991 2.0664291 -3.5356724 0.9759584 0.9361619 -2.2882917 -4.596326 -1.9516859 3.4680057 9.041292 0.55651855 -0.08231472 -6.2047844 -1.982919 -0.02778785 1.7326937 -3.3298223 -1.5662842 0.8386801 3.3125577 1.1266614 -1.0104587 -0.8491728 -0.62289643 0.99958014 -1.1666028 2.3149943 4.1157436 -2.234549 -2.677791 0.77710104 -1.3218696 -1.6311078 -3.2282233 -0.95797235 -1.8500804 -0.8977162 0.19252992 -5.007582 4.6260033 -0.8359107 -6.8274016 -0.5545857 -0.36947298 0.41499972 1.8876542 -1.8603337 -4.062649 -1.6650013 0.819526 4.316662 4.639285 -0.32182944 -4.5746217 -7.455478 5.7082286 -2.7732658 4.3601656 3.3349698 -2.1733265 1.1348805 -1.8206944 -4.0314865 -4.9519906 1.5238867 1.4108099 3.4595225 2.0912051 -6.370675 5.1221805 3.2783878 2.036209 -1.5861341 -2.4898 3.569891 7.355778 -2.780354 -0.25752634 6.429364 -1.7814208 -0.21088153 3.5563107 -1.9810301 -6.2902145 -2.5931613 0.8813832 1.6048825 3.7300322 1.361191 -1.4972447 -0.49514878 -3.1612108 0.7251332 -4.540591 0.0017688647 2.9425752 -3.057197 5.4513273 4.54354 -5.059701 -5.102864 2.54415 2.034319 4.583546 -4.9236794 4.107432 -1.0771793 8.332234 3.9489975 -2.4331515 2.6249053 1.7394506 -0.097895145 -5.307205 -2.400369 0.15240134 1.1745172 -5.2962575 3.5555062 0.0918057 0.2644891 3.773821 3.354298 -1.4319863 -2.060521 -8.517727 -0.9138642 1.3805093 -2.1493027 -1.7764115 -1.3103935 -3.5121038 -4.8867254 3.4959116 2.862095 -0.32804286 -1.0789161 1.1654279 -2.0799122 3.3096237 4.6067166 -3.2785702 4.810678 -1.2614497 3.279037 1.4167178 -2.9720778 -0.28372592 1.0706933 -1.2375312 -1.6219014 1.2161381 -2.904391 -3.966681 -2.2032347 -1.5539073 -2.2483554 10.375829 -5.4428773 1.8201545 -5.954351 1.4360983 7.381294 1.7918837 0.07815707 0.1650336 0.7265861 -4.43161 2.2581086 2.7118173 0.48264083 2.94233 -4.9158006 -3.5881445 1.1465518 1.7878988 -1.4005823 5.2183747 1.0990226 -3.7087655 3.269339 -1.1338596 6.501598 6.0442452 -2.7306447 -5.684728 -3.5213006 3.3489943 -4.599985 1.52619 -6.4495873 2.7401397 -2.7907767 0.009693779 3.0358286 -4.325797 -0.71261954 -0.2104372 2.088918 1.9855729 3.591972 2.7583802 1.0422552 4.499797 7.1961513 7.9918957 -3.5616689 6.493326 1.6084003 2.9090877 -1.0001229 -6.488696 -3.5534024 -4.1869545 2.5797226 4.766466 -3.0027153 1.4019916 -0.37456536 2.028717 0.13405593 5.3188033 2.6365106 3.0301373 -4.1945186 4.98761 -1.1939977 -0.2194384 -0.77452135 2.0090544 1.4784217	4,6-dinitro-o-cresol is a hydroxytoluene that is o-cresol carrying nitro substituents at positions 4 and 6. It has a role as a dinitrophenol insecticide, a fungicide and a herbicide. It is a dinitrophenol acaricide, a nitrotoluene and a hydroxytoluene. It derives from an o-cresol and a 2,4-dinitrophenol.
68600	3.8418698 4.1970253 -2.2335544 -3.7187927 -3.2300384 -4.4844465 -6.49125 3.4415474 1.0055325 3.659773 4.1675863 -5.5397425 0.805629 9.033974 1.3698976 0.27245554 7.1023235 -0.86347187 -6.6724567 5.7202907 -3.4602432 -2.101614 -2.4942904 -3.7659743 -2.8662658 -1.4773649 0.24587286 9.4798765 -3.0629718 -4.046121 0.9154669 0.46258587 1.1220553 5.471237 3.7561061 1.1327493 1.0108896 2.2227128 -1.1881001 -1.0785537 -3.2005777 4.086066 3.9384408 -2.5384018 -0.27108338 -2.0173786 5.133468 -2.3329613 1.5287033 4.9202104 4.5467196 -5.1135874 3.1165664 0.38978058 1.0373739 -0.5473163 -2.676375 -1.4073466 -4.106116 0.23644336 2.0236912 -2.821244 -1.8629128 5.7411814 -2.7518659 -0.02649676 -0.6221059 2.0221248 1.3204477 -0.16672087 -0.5915514 2.9075205 -2.826281 -0.69850904 -1.2672663 -2.4773326 -6.3334126 6.7798176 6.205073 6.378864 -0.7866932 -1.9325176 1.2846391 3.877025 -0.006180078 -3.9004552 2.342009 -2.4266346 9.737855 -5.381486 -1.9826665 -2.2130997 -0.9546 1.918525 -1.0133264 3.0948145 0.8931406 -0.43073297 -3.3136978 -1.3260925 -1.2748698 -7.0111675 -6.00594 -0.13852347 3.7932918 1.3767228 -2.4473958 -7.3236933 -3.2244022 4.733323 -2.1008918 -0.5407289 1.8783232 -1.4754409 6.184796 -4.7002683 2.0200784 2.6299942 3.4244878 3.9545217 1.2786486 -1.1658378 -2.4675753 -1.8739841 5.3962927 -7.509326 8.753239 2.6919563 -1.3544537 3.1908808 4.328624 2.0028758 -8.941562 3.9473698 6.0582576 2.314698 1.9835942 0.526409 2.8519597 7.9491343 -3.287287 -0.5642395 -2.7081206 0.21672112 6.109329 -4.169402 -3.6963723 5.5169463 -5.2495613 2.8140244 3.325253 -1.3040874 -8.2947 -0.21461184 0.9343762 -1.288368 4.1843405 3.3864968 3.701635 -4.648403 -6.58791 -1.9294394 -6.552513 -1.6408955 -1.5658163 -4.464899 8.601834 4.8796134 -4.61614 -2.1221757 0.12508103 0.07575648 4.377628 1.6390387 0.06234838 -1.5421125 1.6008487 6.986553 -1.0740374 2.447079 3.5046282 2.3753023 -3.2855377 -0.42735228 2.6040285 -2.4284904 -2.744121 0.88388467 -0.59012425 2.7958972 6.0761 1.3236964 0.3288864 -1.3838538 -1.6893497 -0.57632595 0.55496025 -0.7973535 0.04366115 3.012365 3.0531945 -2.9093142 1.7676561 2.6304886 0.9072445 4.7825613 2.1688178 -1.4070399 2.5422726 6.0907726 0.909409 1.9520952 -1.8591478 1.3168548 1.3846436 2.982926 0.77990013 -0.3310752 -1.6595685 -1.8598384 3.2309518 -6.072563 -6.019932 -1.4392345 -3.5194633 -2.1784716 0.7280321 -2.4079192 1.1795179 -1.0564523 2.6026268 4.974698 3.2071602 -1.923001 -0.22267859 3.005845 1.4284369 2.0238569 0.45354554 -0.8260796 -1.8274221 -4.32178 -3.2309158 1.8817402 -3.0930986 -2.1922984 2.9726028 2.4990256 -4.3261003 -2.116078 1.8605345 4.491321 3.1925843 -2.3371348 -2.52548 3.4586773 2.6415086 -4.239246 1.2773876 -3.5079026 -1.861067 0.20830688 -4.295187 0.58715385 -7.399265 -1.0138811 -2.0715926 -1.0681709 1.7387718 3.939673 0.4522814 -3.1675675 0.16630206 5.446045 7.8936195 -5.347045 0.8835069 -0.48850828 -1.6687105 -2.5114918 -6.2821727 -4.495862 -2.7588823 3.703649 0.9207895 -6.2480297 -1.1708789 -2.090445 3.3172112 -0.07299418 0.6260602 -1.4364738 8.677019 -3.0538743 -0.021247786 -8.380835 0.6989135 -0.10775933 -0.15435837 4.6148787	Tropanyl 3,5-dimethylbenzoate is a tropane alkaloid that consists of tropine in which the hydrogen of the hydroxy function is substituted by a 3,5-dimethylbenzoyl group. It has a role as a serotonergic antagonist. It is a tropane alkaloid and a benzoate ester. It derives from a tropine.
12315315	-0.13823828 1.7727113 -0.58585453 -0.8645006 -1.6878301 -0.8327005 0.8279904 0.1497173 -0.23654222 0.32185912 2.3346276 -2.3951507 0.3307972 2.2780867 -0.5193347 -0.5989739 -0.37658718 -1.5751088 -3.7927985 2.6500642 -4.1796503 -1.5074701 -1.4051045 -0.9896074 -3.5134215 -0.1605875 -0.64289516 3.2593293 -0.11713128 -1.7306162 0.058390886 -0.26963118 -0.87747014 2.6441896 3.0705214 0.94152224 0.8249695 0.75153005 -0.78258294 0.02065298 -0.83072937 0.80578446 -1.8147991 -2.391201 -2.570793 -0.6835424 2.1797128 -1.1938668 0.06310856 0.34657714 3.680005 -0.31413636 0.306474 0.40964764 1.8243673 -0.05897682 1.4508324 -1.0641965 -1.8436289 -1.5944455 -0.145149 -1.7725073 2.053711 3.6204205 -1.1668278 1.2977428 1.5869269 1.1068615 1.3263316 -0.27363443 -1.3279896 2.774133 -4.058042 0.21952857 -1.0027311 -0.15760309 -2.2515805 1.3549634 0.92364246 2.0851195 -0.34262028 0.28773823 -0.8163165 0.70299906 0.12935841 -2.2209105 1.3082503 0.9661453 4.0774126 -0.492886 -2.3589315 -1.7390491 0.71502423 0.38375634 -1.4628357 2.1344604 2.4737859 -0.2127502 0.75065756 0.5599727 2.1426084 0.091685995 -0.28134775 0.08173612 -1.6386938 -0.9223655 -0.16989373 -0.4455947 -0.8071821 3.1572087 -1.9999782 -1.8669919 -2.012685 0.311329 -0.5119559 0.8005501 -0.41322842 0.18399009 0.43507183 0.22198221 1.3098267 0.002059549 -2.5390031 0.27230477 -0.43111742 -3.0381062 4.0980053 2.711759 0.11254145 1.3372704 3.2714067 -1.2092057 -3.4237561 1.4052953 0.95413816 0.10831462 0.8605417 0.6674796 2.9760234 0.3547394 -0.7449706 0.7225663 -1.4827714 0.7426229 2.227631 -4.2324 -0.8229554 2.5277963 -1.0737596 -0.07367587 -0.062171936 -0.81702125 -3.4258673 1.1703095 0.3433987 0.13819014 1.2310686 2.7713122 1.0568678 -1.4612229 -0.46573263 0.0015346855 -1.755015 -1.032587 -0.7194299 -1.6813812 3.306961 1.37703 -2.4546213 0.14168477 0.5815056 2.4624634 1.0632339 0.92676175 -0.24328047 -2.4211552 3.2768621 1.3183689 -0.5373477 -1.8200283 0.41507474 1.0887183 -0.38373536 -0.08605535 1.3960402 0.7415819 -1.5701005 1.8481591 1.0475043 1.1080369 2.0179787 3.1932356 0.8975097 -2.6586688 1.25941 -1.2193323 1.5432891 0.15115172 -0.3453387 0.8715705 -1.2307875 0.6323366 1.7695107 2.7279282 0.3995626 0.88874876 0.12906906 -0.047566414 1.5597132 1.772638 -0.31238058 -0.9494484 -0.77743465 0.895365 -0.30836517 1.4553336 -1.11693 2.8618994 1.5466261 1.0999552 -0.43861645 -1.8760029 -0.8239128 0.16871524 -2.5522714 -0.54259574 -0.44522843 0.38156107 -0.6798174 0.7390338 2.1208625 3.8900003 -1.2045463 -1.4768307 1.6965436 -0.19719821 0.59608465 -0.14644362 -0.26155812 -0.3210469 -0.1760119 1.4529247 1.1286463 0.09355064 0.8368442 -0.5167782 -0.385925 0.11809057 -1.5768687 -1.5220345 0.35088253 0.18860228 2.188592 0.50530875 -0.21284285 0.89468575 -0.35725132 -0.76654816 0.7855643 1.4717349 -0.43135446 0.78600186 -1.1119547 0.17488587 1.6671926 0.17050749 0.9459334 -0.5080481 0.55114764 -1.0417355 0.52268916 -0.52373755 1.0435617 -1.2115548 3.5679777 -0.7768835 1.5091085 -0.6411059 0.1578978 -0.7210082 -0.6478583 -0.80525464 -3.1923034 1.688146 2.295172 -0.11498466 -0.8893738 -0.64954144 -0.35715047 -0.027544163 2.0715864 0.03218752 1.6248093 -3.4812121 -0.310429 -2.4740539 -2.5292635 1.9712881 0.25215656 0.8654709	(S)-sarin is the (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an enantiomer of a (R)-sarin.
97479	-0.514506 3.2822785 -2.123935 -3.6542566 0.25411093 -4.5746174 -2.333391 3.8623028 -2.6944618 1.7849121 2.8744867 -4.0661163 1.5612116 1.3736287 1.4260297 -2.3063195 1.7757658 0.20209402 -5.086958 3.0143304 -2.996358 -2.910457 -0.45785308 -5.6664176 0.5587645 0.30215776 1.6405103 4.2369905 -2.5224648 -4.618841 -0.658651 -1.4802173 1.9617294 3.8934622 -0.37726685 4.567265 1.7953861 3.192031 0.19348308 3.2516437 -2.5168483 2.179926 1.0681334 -2.266522 -3.0770164 -1.1442578 3.7991867 -1.4777087 -1.0688579 3.305556 4.175823 0.63446784 2.0032115 3.237832 0.79620767 -1.4252638 -0.29814497 -2.6689801 -1.7751459 -0.40873998 0.46677396 -1.176351 1.1245755 1.2094412 -2.2540984 1.7043936 0.6340763 0.43972796 -0.30290848 1.3408712 1.5580763 1.8448476 -2.3506808 0.9947537 -1.7580236 -1.0635223 -3.3049414 0.9595753 3.2910686 3.865836 -0.30964234 -3.6169624 -0.023825468 1.0917944 0.2230503 -2.0588746 -0.5181527 0.14839453 3.1743245 -0.92685145 -1.5646392 -1.7171328 0.11612192 2.6450076 0.8975566 0.44924578 1.4739422 -1.4508148 -3.7671611 -0.28405294 -0.90012044 -1.880018 -3.7152371 -1.963253 1.4451594 -0.07124195 -1.4584241 -2.8991044 0.45992962 1.912375 -1.9773923 -1.7875881 -3.045792 -1.4610717 2.5834687 -2.4026024 3.3229 2.104834 -0.98724115 3.7543988 0.618513 -0.9153104 -1.8032973 -1.3750813 3.189904 -3.3407147 3.699977 3.6123326 -0.31539583 1.8807734 4.305618 1.3797368 -4.5904145 1.974225 2.9829378 0.8838425 -1.6608903 -1.7482598 4.538309 3.0296025 -1.0588697 -1.4040775 -0.54947853 2.5518963 5.529951 -5.829183 -1.26889 2.265646 -4.3215632 1.2325828 4.2525187 -3.0021868 -5.636007 1.489712 -0.3096344 -0.7000234 3.4114861 1.3401891 2.0919538 -3.932136 -3.5893726 -0.8011093 -2.068777 -2.26904 2.8620133 -3.0253026 6.257748 3.173219 -3.765919 -1.3901206 -0.36122623 -0.4573749 3.6884027 0.95802164 1.0569081 -1.7925239 4.1809177 2.8151422 -3.689671 -1.7563447 5.4904366 -0.79707575 -3.55262 0.99225724 2.247889 1.5543913 -4.2066054 1.1970474 -0.40437534 1.6503975 4.900254 -0.041990712 -0.13555312 -1.4227129 -3.3755805 -1.0275927 2.8116114 0.96622443 0.57509947 -1.0946203 -2.4986696 -4.63656 0.32411662 3.1694937 -1.2269058 0.40962976 2.1137877 0.16117337 4.1940627 2.9700272 -0.07664828 3.7733235 1.2146832 -0.6971859 3.4699078 0.87406576 -3.4883392 0.48737833 1.2432568 -1.4393682 0.91365176 -1.1643723 -5.5626087 0.5276878 -4.300923 1.1170075 2.990727 0.94159114 -1.0621511 -0.8168135 0.8781234 4.712313 -1.8126568 -2.683737 -0.3376601 1.2188102 -0.29394597 0.3916981 0.03571255 -0.14933589 1.297989 -0.8143243 -2.281711 0.70820105 -0.7622485 -3.458319 2.2581196 0.4860918 -3.7052867 1.4550648 3.533821 3.3636007 1.195198 -0.06508529 -3.4145617 -0.06661136 3.4547172 -1.4512013 0.377274 -3.9579735 0.26153195 -3.2142763 -2.4405289 1.1781555 -3.4445343 0.25855947 0.05018969 0.91512096 1.1229469 0.69649833 -0.1421268 0.033080745 2.3061373 4.5792475 4.9005175 -3.6170764 0.11866355 2.5840766 -0.6773374 0.5612456 -5.0413265 -2.3583431 -0.6015245 3.0630877 2.2737281 -2.018828 2.0206988 0.11863291 3.2077422 -1.4575138 3.954315 -0.84147966 4.4115896 -1.9380192 -0.3647198 -4.7387085 1.5643728 0.6656758 2.4813056 3.7029696	P-methylhippuric acid is an N-acylglycine in which the acyl group is specified as 4-methylbenzoyl. It has a role as a metabolite.
122198268	5.6497984 6.288955 2.5829701 -6.630047 -2.6028233 -5.60537 -5.508251 3.320471 -8.92951 7.4320188 11.809952 -5.8206997 5.9800944 -0.060606632 0.72530234 -5.7550154 4.8712144 5.1490145 -10.459552 2.3787022 -2.3118458 -4.0956407 -0.8288415 -10.217261 -5.0726914 5.031186 4.661237 11.802385 -5.33208 -7.2121606 -1.98349 -5.772934 -2.7640052 5.0366454 12.023242 6.8561506 0.06835905 8.553034 0.65580344 7.0959945 1.1312723 -7.4573956 -0.37207296 -1.3053424 -7.2960663 4.3061504 -0.6884665 0.5635162 -3.5159783 1.6867573 8.249486 4.913275 5.6917086 6.2809167 1.7817233 -4.7017045 -1.469153 -0.2867046 1.2136519 -3.6477456 0.7320448 -7.096554 -1.7576643 10.001959 2.6305993 1.6907951 2.2039332 -0.2939222 5.8240933 -8.450114 5.2453847 -0.7538739 -5.916539 0.6742283 -2.7878244 1.5587174 -4.6795597 6.596435 3.4619958 3.471693 -4.388075 -0.935178 1.228411 9.37158 2.0534446 -1.052654 -3.4823174 0.43201554 8.586533 -6.0388966 2.2644238 4.7403316 6.9251904 -0.8187898 -2.7420483 -0.36556262 -0.095157064 -0.35489613 0.4128512 3.2466552 4.277759 0.6138509 -5.3466654 -2.0101016 -7.4452167 5.3731027 -0.5902707 -0.90765977 4.524378 6.242801 -4.110613 1.2362878 -11.257082 -4.5720797 -0.65151405 1.2743238 -5.2971244 6.5809894 5.7583904 9.082873 12.725749 -1.0913787 3.5341053 -0.1755766 7.01251 -16.273232 8.242657 11.269663 -3.1130922 8.251489 9.425099 -7.0924754 -5.1287646 3.219847 6.748432 -3.7279012 3.142198 -0.40959877 12.394044 4.099228 -2.1085231 0.9209339 2.2010446 5.311077 8.109985 -15.051002 -3.9896004 8.480069 -5.7439947 -1.3136201 -1.8520213 -1.198003 -8.847552 1.4866704 -0.54944086 0.08630269 0.5171596 7.4795237 12.979553 -2.570682 -11.889974 6.6075335 -0.41448504 -5.650913 8.426377 -0.9177163 2.3958876 10.662064 -4.594113 5.167971 0.075593755 8.365442 -0.7359389 4.0460677 -1.3478522 2.081272 10.990825 3.359865 -5.727289 -6.122217 3.4679708 1.4547229 -5.954491 0.060036674 5.8709226 2.257225 -5.571725 -0.33359998 2.1019156 6.552819 3.1133409 11.4217615 1.1732824 -2.0660825 1.7749621 5.5305285 7.046724 3.5495331 5.457285 2.0270517 -1.8546607 1.2252116 2.4069254 1.0694699 1.3635857 -5.43329 1.9542503 -3.631319 3.661862 -1.5490153 -3.6370678 2.4757104 7.071182 -8.353741 5.3125935 -4.6581793 -1.2968045 -7.326466 5.9155216 -2.6478925 -2.547565 9.971099 -6.8048615 4.0932918 -14.575391 4.9423394 -5.559212 -0.68588334 -4.670781 4.5347342 3.6915715 2.3115075 -1.5564462 -4.927664 2.3825378 -0.9549072 7.961593 -4.6140475 -5.91011 -5.6191974 -2.2371082 -1.4035406 1.1063087 -3.1386018 0.27996078 4.161881 -1.6724564 1.280387 -4.340055 9.554448 8.089725 1.5397933 -1.1816465 1.6334711 2.3764987 -4.792289 9.651289 -2.8868763 -7.1238017 -6.59624 4.5207524 -6.3085003 -3.3513694 -3.988537 1.4113041 3.315633 6.5528455 -3.352597 7.8117485 -2.9263003 -5.134125 -2.0907888 2.7467768 4.0735598 -2.0577345 10.165833 -0.26573 1.7504995 5.111019 -4.677738 -8.097796 6.230908 -4.245061 0.23023087 6.2934246 6.4769554 2.1779444 -3.3314848 6.248382 6.825151 6.9926643 2.843287 3.1412911 -0.53018844 2.7659569 -1.7660227 2.4570532 1.9268646 3.0641646 3.1955843	9-oxo-ETE(1-) is an oxo-ETE anion that is the conjugate base of 9-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-oxo-ETE.
11644754	2.321469 2.9620843 -2.6657946 -1.8495245 -2.5335166 -4.2793546 -4.470292 0.641325 1.4633049 5.7954473 6.903622 -7.183854 -0.75222695 10.850941 6.3043914 -0.5554745 8.914568 -1.6920912 -8.597892 3.0601385 -2.5416188 -8.545146 -1.7443113 -0.39426872 -1.5934063 1.9152815 -0.9067919 9.424801 -0.8357794 -6.110853 0.50183785 0.61481774 0.8872466 5.104424 4.232013 2.334382 -1.0920808 3.6326625 -2.0821486 -1.5794905 -3.2604332 3.0978527 8.230986 -7.468876 0.18262346 -1.3953345 3.8155158 -2.0134282 0.7997366 5.3477454 4.6746216 -4.110564 4.8733172 1.6855094 0.5306587 5.2572713 -2.7492542 1.2819015 -1.9344294 -0.810017 4.071068 -4.137674 -2.8162277 5.1675878 -2.9870536 -2.6509693 1.2263181 4.91452 -1.0738585 -1.3664982 -1.2781423 0.95563847 -5.067542 -1.1980047 1.7727019 -4.3276777 -1.485949 6.852963 5.6293807 5.0255046 1.4080993 -1.6530955 -0.41170207 3.86273 1.5491472 -3.0611107 1.603103 -3.6823707 7.029971 -3.0551047 1.8639187 -2.5741923 -1.5839695 0.007759139 1.8909329 4.140896 0.1279023 3.4058752 -5.682436 -1.9466608 -0.7385831 -9.4241295 -5.3260455 0.89495957 5.532001 2.7195022 -2.6708415 -7.060899 -0.96060216 3.3949482 -5.6696515 2.2912219 0.69310564 -1.8254235 6.0928426 -3.849875 1.8557086 -1.5565146 2.2947466 6.367214 3.709169 1.3630414 -3.2637954 -1.8475356 7.621006 -9.023946 6.513192 1.9664991 -3.2517128 5.091748 2.130908 1.7077527 -7.3477 0.127553 7.7064657 5.377582 0.8139746 0.9811361 5.357235 7.6810546 -5.3459606 -1.0144588 -1.0850639 2.1472416 5.113075 -6.004153 -5.277111 1.7826433 -4.469972 0.31476086 1.278373 -4.082921 -9.440104 2.1487818 0.41187176 -0.3373125 3.7674155 2.915053 2.7834823 -4.9899864 -1.7141142 0.7906562 -3.8941996 -2.5472038 -1.6005384 -0.21444981 8.146422 3.164642 -5.152209 -3.2819917 1.1369438 4.4667625 2.9727561 0.4099046 0.015429854 -3.0500548 0.42418328 3.9217994 -2.253851 3.1449337 0.048616946 2.5664961 -6.93542 -2.7798915 3.6109154 -0.86341536 -7.736532 3.603292 0.15552974 2.0425296 5.967812 1.5777714 0.9825389 -2.761881 -0.056288436 -1.15756 4.943693 -1.7245753 0.47315887 1.1598088 2.5127985 -3.0784862 2.609448 4.5737357 0.6107473 2.6103644 2.3234513 -2.371354 3.4962997 3.6030946 -1.8914695 4.9791136 -2.5642407 -3.4469538 2.6088936 -0.4109679 -0.77660406 2.0288496 0.87986714 -2.2291393 3.9960487 -6.826722 -4.8983297 -1.0200291 -2.3734946 -4.977263 2.0418403 -0.61741155 2.5558543 0.0814392 3.5178647 7.338725 3.039789 -4.1444173 -1.6439495 1.0285922 1.7043331 -0.019998997 -2.1687038 -6.7593136 -2.150619 -2.1782262 -5.3738794 2.4190702 -4.2474203 -2.214729 0.98360634 3.043083 -4.204315 -2.563247 0.51517063 4.118394 -0.30688834 0.624543 0.006428186 3.9819787 3.441111 -2.5463417 1.490025 -2.7268286 -4.0386577 -0.5471189 -5.1722126 2.4089577 -6.1717167 -1.8961691 1.4630309 -1.2488143 1.4485859 0.684108 2.101824 -2.0977871 -2.2689142 7.689949 6.6289477 -2.5474174 1.1063952 4.65677 0.15687543 -2.8935854 -7.6892896 -4.109325 -1.2227165 3.5654569 2.3154101 -4.053828 -4.6286974 0.95237213 7.007006 2.933157 0.97679245 -0.31927603 9.344835 0.22027856 -1.8382411 -8.008342 2.9226687 -1.4074312 0.8294257 4.3642583	3beta,12-dihydroxy-13-methyl-6,8,11,13-podocarpatetraene is a diterpenoid that is podocarpa-6,8,11,13-tetraene substituted by a methyl group at position 13 and hydroxy groups at position 3 and 12. Isolated from Securinega suffruticosa, it exhibits cytotoxicity towards human cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a secondary alcohol and a member of phenols. It derives from a hydride of a podocarpane.
3804259	-1.2938188 3.5473192 -1.771091 -0.4111912 -0.41114455 -3.860245 -3.152376 1.3697785 -0.16244505 1.2630618 1.6917229 -2.5357118 -0.17418855 4.5554185 1.7182193 -1.2269022 2.2206483 0.6398323 -5.2386 2.0758367 -1.4371026 -1.6384921 -1.3740066 -2.204991 -0.56825614 0.026590556 -0.05291313 3.8549566 0.18390897 -2.012439 0.1596433 -1.3141687 1.7833176 1.87463 1.4015411 1.8402416 1.3911954 0.65696985 -0.20974962 -0.5904515 -1.8247279 1.355688 1.7372636 -2.118302 -0.57812625 -3.0657203 2.6357532 -1.5890542 -0.14888763 1.7190819 3.6419623 -0.04717286 2.257185 1.3048117 -0.60818136 0.33016574 -2.1082263 -1.9072192 -1.5446709 0.4076178 -0.25229794 0.034880653 -1.7166271 0.9741806 -1.093866 1.1402514 0.39843822 1.8522673 -0.96868974 1.3007765 0.10166001 0.8434522 -0.4975301 0.70457053 0.56440735 -1.5227189 -3.1889598 4.7932034 3.1496341 3.8997207 0.6448072 -1.7007898 1.6761909 0.7691971 -0.647106 -1.6586094 1.3260918 -2.2796094 3.886313 -1.5366578 -0.19713306 -2.8039913 -0.8944065 0.28466582 -0.34744054 -0.2602778 0.86133206 0.6742634 -2.2856722 -0.94051343 -1.2003416 -2.2337115 -3.6364453 -0.8097259 2.974734 1.157183 -0.24027222 -1.6603221 0.86800486 -0.21591307 -1.408 -1.7477155 -0.7842052 -1.7499579 3.7958994 -2.2470798 0.69459194 0.3514097 1.7494935 3.0230722 1.0116847 0.02601903 -2.9111576 -1.1247395 4.1221657 -3.9995475 2.9081998 2.312176 -0.8020208 1.3191295 1.7672198 0.9602411 -3.8100476 1.1811415 5.17852 2.5144553 -0.58526516 -2.1923306 0.29124913 3.6783137 -1.2247337 -0.34189695 -0.012437882 2.2540987 4.9969325 -2.469234 -1.185801 0.65284556 -3.3827705 0.12740844 4.9736013 -2.7414784 -6.7523537 1.5996419 -0.32032162 -0.4949517 3.2317533 -0.19838527 0.24924846 -4.2393637 -1.3492031 0.45497617 -2.211346 -1.26885 1.9608232 -0.10240977 6.4653683 2.0525317 -2.5018559 -2.9257462 -0.53173375 0.17520715 3.7613907 -0.7998224 0.53189325 -1.73506 1.8582002 0.85655916 -1.8838787 1.5859601 1.8646954 -0.23405768 -3.9676628 -1.2784345 1.0135962 -0.15680917 -2.7442298 1.2754667 0.049782246 -0.5547932 2.173277 -0.6844848 0.17499696 -0.105420604 -2.608182 -1.0849501 2.1185412 -0.8024322 0.0070218183 0.90413046 0.9112171 -4.8553243 0.36582324 2.6564846 1.0718707 0.89492995 -0.24302101 -2.1470234 3.1990068 0.9102566 0.35067147 3.2942214 0.80725354 -0.5229578 1.2339141 1.2531966 -0.63475364 0.81046903 -0.2594514 -1.8451562 1.0333028 -5.062655 -2.4193745 -0.36977422 -2.6705818 -0.9660053 2.503603 -0.95686036 1.2412453 -1.4274541 1.8842413 3.522049 2.8950613 -0.33060324 -1.1595824 -0.5389657 -0.4045632 0.058262676 -0.44424602 -1.6909045 -1.6315856 -4.2530384 -3.7130225 0.5104543 0.334298 -1.8120859 2.0510948 -0.56260836 -2.4938064 -0.3702271 2.1463501 4.0073323 0.698295 0.4145518 -0.70351505 0.4614718 2.6101913 -2.855999 -0.49740204 -2.1971571 -1.2494526 -1.8578596 -2.0432556 1.2339245 -3.4504771 -1.2775629 -0.1179241 0.6313647 0.51753175 2.4495883 1.1331209 -1.2134055 0.33093932 4.360637 5.0351176 -0.9034002 1.8229065 2.4008658 0.27005863 -0.38585138 -5.1366634 -3.3951588 -1.8881154 4.4351015 2.7144272 -1.9251546 -0.11706638 -0.9316456 3.937284 0.5182326 -0.120029435 0.43769744 4.781181 -0.7726249 1.3307791 -3.2590833 2.2445803 -1.3740922 0.22136974 3.229016	O-phthalaldehydic acid is a 2-benzofuran having oxo and hydroxy groups at the 1- and 3-positions respectively. It is a member of 2-benzofurans and a carbon oxoacid.
122164876	2.9327617 9.374514 0.3972928 -7.275381 -2.466341 -8.115968 -4.9546723 4.7151957 -7.221321 5.8838463 7.737699 -8.743597 2.1907601 2.448357 1.3618681 -4.1594925 2.9595928 3.732964 -13.728925 4.356967 -5.0635967 -6.0686407 -2.1199243 -11.29851 -6.430949 6.141737 5.2279487 11.603147 -6.2026486 -7.028043 -0.560716 -4.207256 -3.059433 7.072512 11.869671 8.717899 -1.1729177 8.207956 -2.671734 5.5310063 -0.24922298 -6.0161552 -1.342303 -0.8068367 -9.960305 3.2570288 -1.6249939 3.2002375 -2.9188778 5.471403 6.775832 5.2761083 5.682941 5.3696747 3.156243 -4.5974817 -0.10973455 2.5002778 1.8157151 -5.572262 0.5331309 -10.63919 2.370483 10.94441 2.346869 0.8110834 3.6048946 -1.410105 3.3710535 -5.584283 5.2592697 1.8993905 -6.0884986 3.241888 -3.1514094 2.47764 -4.6412616 7.3731728 3.9431047 4.2520013 -6.617197 -0.84925514 2.7568474 8.084455 2.3124971 -4.2151 0.66281694 1.4824439 11.883523 -4.9817176 1.9428464 1.5580719 6.262944 -1.7408357 -0.06944026 2.0465505 -1.8039997 -0.20007572 -0.75082886 3.776394 5.367651 1.9182394 -7.4172235 -5.291426 -4.0109673 4.4874225 -4.590862 4.4657006 3.3769152 6.240026 -5.885713 -0.7739403 -10.880075 -3.867757 -0.26034516 -1.0717595 -6.8875723 7.259834 5.693641 10.3503895 10.632903 2.685647 -1.0815847 1.7225269 5.305571 -13.925818 8.332257 13.291093 -6.8573065 6.2605786 10.538665 -4.1160502 -4.909371 1.8159876 8.354211 -7.0157046 0.54822403 0.73808175 14.61414 0.51830035 -4.264232 0.4561931 2.7482886 7.5118365 9.838283 -16.16258 -3.6991806 7.441549 -7.6339498 -0.008892562 -0.39630204 -2.9095569 -11.403446 4.5759726 -0.32018942 0.70812213 3.1907008 10.073144 13.338718 -1.8437939 -10.910061 6.089251 -0.43339533 -6.5273657 7.5797043 0.27398545 6.6276436 7.435431 -3.0127196 5.1499987 -0.7359937 10.206961 -0.31268573 0.6990352 -3.331177 1.7370274 13.804598 6.099093 -8.069156 -9.63856 1.8850095 0.32463658 -9.199809 0.9187033 7.043135 4.8088713 -4.414986 -1.3135556 5.621591 7.9690843 3.8700402 12.517218 -0.36268407 -3.979555 2.7451298 6.0353274 6.21842 3.8413908 4.949041 0.9763061 -0.62837327 2.3926215 2.952728 0.88509715 4.1608806 -5.650632 0.54268974 -4.0646644 5.416884 -1.0495621 1.0382762 2.6345944 4.7204423 -7.513025 2.615337 -2.5262194 -2.4331646 -4.5268908 7.9821973 -4.8833838 -2.5872762 7.506587 -3.3784688 5.3089547 -16.479218 2.4246006 -7.462316 3.0199208 -4.811253 7.8027787 3.0874126 2.4775178 -1.3029747 -4.3888273 4.4978037 -3.8701422 7.936677 -2.901156 -7.3289843 -7.2446117 -3.3688085 -1.9988946 1.743506 -4.608946 5.04013 4.654897 -4.5972424 -1.9854023 -5.4901714 8.559705 9.102925 2.2136326 -0.21372548 5.425256 1.0263515 -5.3582983 10.453689 -3.6115656 -7.2437654 -2.6655488 4.248079 -6.4993215 -2.5380862 -3.113223 2.5758123 4.013565 8.251895 -3.4052658 8.466872 -4.478408 -2.9554074 -2.1920137 -1.5972135 1.2643491 3.926969 12.163135 -2.0527382 -0.3559531 5.4072356 -4.378756 -7.8692718 5.231231 -1.8255668 1.7261833 9.281664 3.8240178 -1.2068412 -0.9462156 8.616194 6.2118406 6.024429 1.2168039 6.6569586 -4.176898 0.48916543 -5.7774944 1.9143584 2.011958 4.3040895 3.4609427	10,11-dihydro-20,20-dihydroxyleukotriene B4 is a leukotriene that is 10,11-dihydroleukotriene B4 in which two of the methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a secondary alcohol, an aldehyde hydrate, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4.
86290073	-0.5870693 3.0443642 1.6467369 -6.0541787 1.4645975 -7.149606 -2.744462 4.7033663 -4.055269 3.159389 5.0353417 -5.879594 1.8946999 -0.03977175 0.5751494 -3.7785692 -1.2524649 1.2545561 -5.426121 2.2383103 -7.2245917 -6.039257 -3.3978732 -8.917901 0.57607067 3.4906108 3.1432238 4.157542 -3.227098 -4.864714 -2.050273 -5.0746784 1.0101715 3.7546928 1.373504 3.692497 0.83692247 4.3103824 0.367921 5.507184 -3.5273197 -3.2833982 1.5071023 -2.0517712 -4.7314205 0.25934705 3.284718 -0.048960112 -3.1068194 4.803951 6.5864663 1.6849436 2.900455 3.4806933 1.0788939 -1.2650174 0.60471666 -2.8270621 -1.9057506 -0.08945748 -1.1368657 -1.5451709 1.4968079 1.8255183 -0.9970494 1.8683672 1.0302068 -0.866421 0.6101859 1.2220707 1.056447 2.9213057 -2.8194582 1.0871527 -3.425129 -2.0033894 -3.8242562 1.9084638 2.01898 4.8374314 -2.3359938 -5.059803 -0.7205788 0.8416085 1.5252744 -2.3261962 1.3414077 2.3855817 3.7022433 0.25781226 -0.2934401 -0.3007173 -0.3766152 1.8463604 -1.2905085 0.68724304 0.86029786 -0.66138357 -4.8359604 0.40223658 0.7932155 0.25101045 -4.715225 -3.0594566 0.76261973 0.23285878 -0.36139256 -3.3555217 0.77822137 3.1316657 -4.0892196 -3.386871 -4.586405 0.12540859 4.982392 -2.7515213 3.6036227 0.35433012 1.73345 4.8578534 3.901363 -0.7291153 -5.279539 -2.0222933 3.7354777 -5.8713875 4.632018 7.4060926 0.49836397 1.509534 6.561358 0.22989078 -4.952598 1.7375088 4.415828 1.2955471 -1.0899537 -2.3364246 7.9738874 0.7525844 -1.3118708 -0.58437055 2.0689423 6.3971453 8.045924 -7.372183 0.196064 3.3425899 -4.9197598 2.397892 4.724801 -1.3573498 -7.329049 0.42558676 -1.513558 0.429355 5.8202376 2.5848799 3.5096276 -3.6378632 -5.4583254 0.88281584 -1.7601221 -5.224843 4.822458 -5.122746 7.219828 3.0160947 -5.149677 0.56205046 -0.36471993 2.636879 2.662778 -0.70298445 1.7659119 -3.2092133 6.956755 2.1556704 -6.31096 -6.066464 7.9428606 -0.36684173 -5.611546 0.895819 4.2595057 0.815641 -4.3619623 1.3332757 0.5196413 3.7374363 6.849768 4.946983 -0.95729965 -2.0950549 -6.2401643 0.45639518 1.8865662 2.4741733 1.1263653 -1.3107774 -4.076123 -5.0067296 2.1194208 3.850532 -1.1614263 -1.8269951 1.9143325 0.74700576 4.272274 3.7379103 -1.1315997 2.5161757 1.1013513 -1.3288729 3.0671132 1.0178318 -5.7232122 -0.13008085 1.8625454 -1.4225675 1.5383899 -0.13783556 -5.3379264 0.60563606 -8.201894 0.47363526 1.654559 0.52124816 -3.3461976 0.6173241 -0.41933763 5.4089437 -3.2220526 -3.6892567 1.2435093 0.24184678 2.4419646 0.055225015 1.290443 0.9490309 2.9211097 -0.81369066 -1.6324261 -1.2898144 1.8860784 -3.5895412 0.60556823 0.3548205 -4.4127426 3.4270027 5.1007414 3.992514 0.84385234 1.8446971 -3.616977 -0.91402286 5.236931 -5.7166333 0.89303714 -4.20093 1.0600233 -4.5163794 -1.9998432 0.8593721 -1.3844141 0.66299945 1.7099572 1.5282061 5.6234574 0.19346502 -1.2545954 0.58921677 2.9359748 6.186387 7.793433 -2.0928404 1.3892365 1.7665228 -1.3701396 -1.3331807 -4.774413 -3.4017832 -3.886376 1.7225294 6.1025887 -1.102494 1.9586768 0.35938993 5.307164 -0.4342034 7.5989003 1.2684208 4.4347525 -1.7646039 0.22923125 -5.379812 2.012992 -0.40169603 4.4387097 3.296416	Gamma-glutamyltyramine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of gamma-glutamyltyramine It is a tautomer of a gamma-glutamyltyramine.
253602	-1.6923219 3.2836945 -0.6707846 -1.1138835 -0.6666071 -6.347794 -3.3461397 -0.28025788 0.027181402 2.044792 2.9053183 -3.4717739 -0.12537657 6.287517 2.357669 1.0557437 2.8594823 0.13781787 -8.026318 4.148548 -3.0839806 -4.3825984 -1.6086167 -5.51989 -2.5665224 0.11986387 0.13938275 6.7336655 -0.9681679 -1.6522923 0.8843981 -1.7100114 2.3599157 3.1073425 3.5894775 1.1949508 -0.40596545 2.774485 0.15456432 -0.44200692 -1.962881 3.7421622 0.83670455 -3.0907989 -0.5691627 -4.168609 3.0059602 0.10374403 0.7004821 5.6660066 4.4119773 -2.1405315 3.202309 2.2093596 1.7034895 -0.49662936 -1.8588562 -0.3020662 -3.519497 -0.35688007 -1.0488108 -0.72668475 -1.2712891 5.188361 -1.7021995 -0.7076938 0.64027065 -0.010787137 1.2951148 -0.85715663 -0.8744464 3.5878692 -3.5975475 0.90292287 0.05007708 -2.381057 -7.0352044 6.4397893 3.6091292 4.0583653 -1.2988509 -4.0240307 0.28635624 1.5427265 1.1485353 -1.813305 2.1114607 -1.6099961 7.1690855 -2.307542 -0.81162316 -2.5581791 0.2777297 1.7413461 -0.17083965 0.63007855 2.183404 0.0400853 -2.30979 -2.7189016 1.0143383 -3.2362719 -5.9152107 -2.761573 5.0509043 2.2038457 -0.17801704 -5.373507 0.2846027 4.699527 -2.4586535 -2.6606214 -3.549571 -1.2832513 6.7799287 -4.606482 2.4867222 2.6965966 2.9468224 3.2731757 1.3278588 0.27602416 -4.4185624 -2.4524195 6.5060124 -8.865355 6.731155 4.728784 -1.8683393 4.06765 3.4772253 0.84740484 -7.806846 5.0112863 8.025558 3.3144352 0.17637116 -1.9294353 5.1119905 5.8184876 -3.2769368 -0.7081348 -0.30258253 3.3073728 8.530381 -5.800967 -1.4083128 3.7560859 -5.424459 2.5039606 4.1174664 -0.06993916 -8.976687 0.9677394 -0.20530587 0.66844857 7.09681 2.3423562 6.140982 -5.951848 -6.759994 0.47771886 -4.004522 -1.794838 2.5368161 -2.5450737 10.106522 5.2593555 -5.82363 -1.3898835 2.1058784 3.7228496 4.248486 0.44277868 1.0587794 -2.8947034 4.1332097 5.0583973 -4.507785 0.18507524 2.5288265 0.013447046 -5.6980686 -0.9001145 3.8604584 -2.8095899 -3.1093824 0.70925605 0.2911435 -0.06168012 5.5144367 1.0186659 1.7904575 -1.6648352 -1.3462751 0.98306215 3.4161825 0.76906586 0.4766878 1.1290245 0.2669366 -4.4136343 2.8851008 3.8699486 1.6619271 0.73890024 0.4089908 0.31681848 2.0122652 3.8577514 0.10839504 1.8835304 0.19552194 -1.6794108 3.0313876 3.7365804 -2.0291417 0.42533335 0.53241056 -1.792217 2.900206 -5.0057445 -4.677759 0.8132326 -5.2675004 -1.8578271 1.6265149 0.39806873 0.35058528 -0.5749214 1.7106214 4.90089 0.52489793 -1.6094271 -1.323713 1.5102472 1.5736268 0.46108386 -1.934126 -1.3119568 0.3863811 -1.5994191 -1.3606949 0.46024138 0.5350217 -2.2434063 1.4986515 0.17958929 -2.356394 0.51839036 2.0691438 3.2710223 -0.3344534 0.73325616 -1.9567597 1.8718665 1.7820733 -6.4479585 -0.10230208 -1.4964113 -3.5686963 -2.8481946 -3.551924 0.46779174 -5.0030746 -0.7833301 -0.9755671 1.2952629 3.1509166 1.4480044 0.63750076 -1.8798244 -0.3098594 4.9829993 7.4745007 -1.8650863 0.6630729 0.45026267 0.915154 -0.09444745 -6.3365946 -5.0658083 -4.6087666 3.6607888 3.7161365 -4.56744 1.747925 -1.6156454 5.288847 -0.25677422 2.3141747 -2.1974537 9.25299 -1.3700867 0.5927164 -6.632189 0.69376504 -2.201935 2.2691453 4.1996884	(-)-anisomycin is an antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system. It has a role as an antiparasitic agent, a DNA synthesis inhibitor, a protein synthesis inhibitor, an antineoplastic agent, an antimicrobial agent, a bacterial metabolite and an anticoronaviral agent. It is a monohydroxypyrrolidine and an organonitrogen heterocyclic antibiotic.
854352	-1.4294559 3.728621 -1.709471 -2.3490515 -1.147548 -5.327463 -3.1500633 1.1791633 -3.9272919 0.97368765 2.7124395 -4.3531365 0.48305625 1.315146 0.29178154 -1.1964426 -0.89206696 -0.4132198 -5.6935024 3.1147952 -3.9393108 -1.8440394 -0.29356557 -3.4443913 -0.84434134 -0.3203484 -0.79406077 2.8356378 -0.86501145 -3.755138 -0.58794934 -1.880516 0.8393884 2.2098434 1.0718535 2.7905774 0.35596636 1.3510112 -0.61215395 2.5234756 -2.5834925 1.6824328 0.7712116 -1.7765763 -3.5175414 -1.0099528 2.6485448 -0.5484685 -1.6623952 1.9468852 4.417354 1.1996198 -0.21824166 0.8217856 -0.9416324 -0.25272956 0.010702379 -1.5225426 -1.956826 -1.1522783 -1.1496024 -1.7914768 2.1315317 3.7439392 -1.9420106 2.843579 0.8811805 1.070212 -1.2997148 1.3833874 -0.031613678 4.231454 -3.0642018 -0.502413 -1.6997665 -0.81983376 -2.0722651 2.945626 1.1757649 5.105 -0.37706035 -1.381973 0.47663832 2.012142 -0.6623424 -3.0584717 1.0417303 -0.63605773 4.716292 0.22739232 -1.098549 -4.1846952 -1.027146 2.282156 -0.3915335 2.5506687 -0.8322432 0.13041887 -4.9028177 -0.24826348 0.20531835 -0.824911 -2.0623279 -2.184093 1.1249673 -0.76404804 -1.1877646 -1.0361593 -0.7027 -0.009568423 -0.4724905 -4.6111255 -3.7756288 -0.8625115 2.4433765 -1.963383 2.9285655 2.107518 0.51105213 2.8948357 -0.5058967 -0.10686703 -3.6638076 -0.35956323 3.0204134 -2.9369714 3.2042816 4.583456 0.0682343 -1.5161299 4.4446893 0.85515463 -4.321301 1.2598829 2.9581435 0.6202446 -2.7991612 -2.2788692 2.7251382 0.05824951 -1.3953123 0.12499856 -0.070847586 2.2009528 7.0528326 -5.023542 -1.1057334 1.3178608 -2.5450678 1.0714425 3.89878 -3.825074 -6.8554096 2.1290522 0.56677413 0.49623784 2.5044808 0.5941506 0.74934745 -4.056166 -0.75855696 -0.55982774 -1.4087621 -2.6266012 0.82139325 -2.1211767 7.005084 2.1663635 -1.2484204 -2.041742 -1.6707289 0.3717891 3.0172813 0.5673569 1.0556437 -2.650791 4.990949 1.1311951 -5.1496677 -3.7518914 4.4054914 -0.89783627 -3.8139281 0.003580138 3.4102519 2.1629717 -3.870802 1.2187896 0.5444611 1.1351596 4.4353504 0.6610186 0.6321649 -3.56355 -2.4864566 -1.1212183 2.9167542 1.3435254 -0.08579414 -1.0733753 -1.1794163 -3.2680001 1.4450921 2.0493944 0.84316736 -0.2608167 1.9399452 -1.1223786 3.958118 1.6300654 1.0894241 2.2789636 -0.29789934 1.6776469 2.3934073 1.2688019 -2.9611228 1.658838 1.5622541 -1.3511462 0.4122325 -2.8314273 -3.1263664 -0.6569104 -6.4958572 0.804189 0.71194595 0.129823 -1.9563705 1.0363044 1.638145 6.000044 -0.5727478 -1.2888486 0.1559332 0.054097325 -0.88238645 -0.26150304 0.10499669 -1.3996938 -0.7013874 -1.0034115 -0.6470457 0.5197249 -0.34199125 -2.4251676 -0.28588936 -0.9486016 -3.5195336 0.8229149 1.9931188 3.5504131 0.75106895 0.34688675 -2.1735215 0.75603896 2.4283116 -2.155175 0.83452326 -0.8950677 -1.2298663 -1.5872731 -2.449617 1.2034208 -1.4817833 -0.3598038 0.50378793 0.7689588 1.5233405 0.4966467 0.24073143 -1.4486079 0.42905167 3.575823 5.7914515 -1.9649699 1.4426147 1.8191378 -0.8325054 -1.4146605 -4.064872 -3.7472513 -1.9380083 3.8230083 3.2802143 -1.290968 1.9530915 0.46815747 2.2392082 -0.7080773 3.5307252 -0.32961324 3.3748386 -3.3749535 -0.6360586 -3.9485002 -0.34898645 0.39135247 0.942824 2.2384748	(2S,3S)-beta-methylphenylalanine is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the benzyl hydrogens is replaced by a methyl group (the 3S-stereoisomer). It derives from a L-phenylalanine. It is a tautomer of a (2S,3S)-beta-methylphenylalanine zwitterion.
5282707	1.207587 1.6786798 0.34568214 -1.7203617 -0.7518411 -2.0840833 -1.8457175 0.7180666 -2.4421153 1.9365369 3.6502047 -2.3512778 1.890984 0.0038323924 0.39991495 -1.0557089 1.7719026 0.7168589 -3.7025132 1.0771081 -0.7831816 -1.6459438 0.6533333 -3.7421951 -1.4917055 0.7108772 1.075489 4.055579 -1.8486428 -2.835347 -0.46306503 -1.2168808 -0.43628922 2.4563103 3.3526957 2.4769921 0.2792443 2.455678 0.43211624 2.0563443 -0.12114674 -0.91948587 -0.2707144 -1.0563843 -2.1770325 1.2064868 -0.026678428 0.036455005 -0.337863 1.0341015 1.9715205 1.1537269 0.8990357 1.7911856 0.3276828 -0.81802297 -0.28501713 0.6382816 0.23457444 -1.472372 0.32860455 -2.063548 0.48659572 3.569402 -0.052686922 0.76675653 0.73477006 0.07067111 1.8668981 -1.6983483 1.5816346 0.20698102 -2.5867705 -0.023774322 -0.8446382 -0.054187715 -2.1625326 2.386904 1.655853 1.2627709 -1.4728694 -0.53375655 0.009713747 3.1339 0.43872836 -0.97988474 -1.9372551 -0.110668615 2.7199676 -1.5761786 0.50213027 0.6996985 1.8337566 0.47919574 -0.40379792 0.024445988 0.16266301 -0.6494926 0.14469993 0.544599 1.1866632 -0.18412633 -1.7824069 -0.58927244 -1.4087248 1.6328022 -0.41096547 -0.14952095 0.5510179 1.7758077 -0.98144966 -0.12254019 -3.407719 -2.2049387 0.30879086 -0.23526293 -1.438117 3.08958 1.8120623 2.7438705 3.0558577 -0.12610315 1.2508672 -0.7583003 1.635973 -3.9080653 2.6873016 3.3569744 -1.5606757 2.150049 1.9568539 -1.6008335 -2.8974404 1.5657542 2.3921037 -0.2735738 0.6914782 -0.128566 4.4663343 1.9827312 -0.5265426 0.40142173 -0.22424917 1.1687908 2.5402715 -5.098528 -1.952219 2.4211571 -1.6385995 0.17908216 -1.0130943 -0.50266254 -2.7442558 1.0564946 0.43399644 0.095813945 0.80366254 2.0661807 4.028683 -1.5294124 -3.7051513 1.3178487 -0.10689144 -1.6323373 1.8692776 -0.6022466 2.1502514 3.2484028 -1.9339675 0.97241867 0.79226816 3.4573524 0.11337547 1.4782399 -0.8831984 0.6130727 3.657252 1.6008711 -1.9089342 -1.9300721 0.7794266 -0.6588168 -2.5026388 0.30724674 2.1659188 0.8164715 -1.8808842 -0.18490216 0.29506248 1.2057787 1.1565452 3.1596706 0.86054176 -0.32469755 0.91332245 1.394745 2.9430623 0.4101446 1.4776237 0.6085746 -0.673617 0.5083474 0.6152766 1.1089664 -0.481105 -1.0344605 0.9785778 -1.170849 1.1307203 -0.16259098 -1.2555761 0.8793146 1.8713256 -2.2979739 2.1158824 -0.793291 -0.6257932 -2.259444 1.7478256 -0.82063675 -0.8152648 2.9704304 -2.6368642 2.0856247 -3.6970859 1.7215941 -2.045444 0.8255584 -0.770888 1.0984149 1.0799904 1.0593367 -0.63420707 -1.2890723 0.11408626 -0.47076184 1.9487332 -1.2288113 -2.7372243 -1.4951508 -0.9819148 -0.002054751 0.3454994 0.020225901 0.30277744 0.420543 -0.17439829 0.066428244 -1.7534684 1.8472483 2.3502426 0.4296737 -0.7702692 0.7409087 0.600024 -1.4679542 2.9253812 -0.9695984 -1.2427281 -1.7160525 0.8699567 -1.5959259 -1.7424834 -1.3844973 0.13652934 1.236934 2.5234623 -0.99035627 1.8252568 -1.0064212 -0.6687907 -1.211219 0.81430054 1.5070245 -0.5376794 2.4776857 -0.73480844 0.30878288 1.0505846 -0.8747514 -2.7055535 2.0670671 -0.102945134 0.2957082 1.1506143 1.4288236 0.776236 -1.4033188 1.4907534 2.0297394 2.111384 -0.083330415 1.2912395 -1.0815529 0.28253 -1.5215814 0.38766286 0.30480015 1.0767365 1.5109162	(2E)-hexenoic acid is the (E)-stereoisomer of hexenoic acid. It has a role as a metabolite. It is a conjugate acid of a (2E)-hexenoate.
24755552	-2.033683 6.709479 -1.6185058 -5.3298626 2.0708513 -8.876435 -7.930712 2.7502763 -4.9976296 2.244566 7.8149257 -8.161428 2.0704322 7.553191 3.1081777 -2.7378564 0.658041 0.66426307 -11.1007185 6.1187196 -6.117075 -1.3469086 0.038461052 -7.6100674 -0.9384353 -1.3465115 -1.9206171 7.290296 -3.1432095 -4.6543226 -0.06475799 -1.245593 2.9049535 3.5140307 -0.5351673 4.0291963 1.7476003 2.9147286 1.8895297 0.86449707 -2.4967165 4.0299163 0.65085244 -4.868085 -3.1213152 -5.303656 7.1312895 -3.7939777 -1.1287374 4.1956005 7.7908845 0.9880885 2.2020988 3.3084302 -1.1360568 -1.58503 -2.697033 -5.5610642 -6.0800385 -0.49106392 -3.472819 -1.0496984 -0.18533374 4.0593257 -2.071558 2.4164276 -0.9773589 -0.12670366 -0.35163927 4.349466 -0.714339 3.6250644 -3.5822375 2.0934806 -3.836296 0.21514338 -5.3258977 7.19409 4.4442325 8.569332 0.72498727 -3.693821 1.8215746 -0.19512296 -1.3947994 -1.4230125 1.340487 -1.4745389 8.098131 -2.1057825 -2.872008 -7.137323 -1.0359356 2.0412114 1.6837955 1.1928264 0.9859133 -0.37189436 -6.279518 0.7193497 -1.9109565 -2.791411 -4.7870812 -3.4055781 2.5823145 0.8362047 2.0509756 -6.7799397 0.90578914 2.8229856 -2.6488874 -5.828378 -7.198837 -1.8276117 6.678892 -3.5431128 5.3866444 2.1890619 2.0895312 4.305975 2.223612 -1.62988 -7.2081556 -1.5984856 9.748203 -7.5828977 6.9184446 7.0362287 1.0276287 -0.14039731 7.313007 1.1117426 -8.216998 3.1359444 6.8109446 3.728533 -3.6519446 -4.7619634 2.2855387 3.9631395 -2.910158 -0.3791132 -1.0176345 4.5628057 12.097419 -7.8382845 -1.5728486 2.3506975 -7.537493 3.023756 10.531129 -4.601429 -13.021161 2.6574404 -2.4458716 1.4798887 3.6581826 1.7057068 2.4022608 -8.647614 -2.037848 -1.6080462 -4.4775367 -4.051478 6.3435726 -4.8716626 12.587193 4.9079933 -3.4251018 -2.9932086 0.124683596 -1.0965908 6.462069 -0.5552588 3.9762788 -5.217312 7.444121 -0.5391291 -7.62827 -2.923973 8.833857 -0.22821073 -5.329714 -1.5858977 6.4545727 1.4379133 -8.534165 3.296337 -1.2846615 0.6663831 9.266078 -2.1800938 -0.43920323 -5.2208104 -5.6272545 -2.7436993 2.6916347 0.2260744 -0.46895397 -2.0622323 -0.02981668 -9.681529 2.1180506 2.9122298 1.207119 1.5527927 0.65322363 -0.6248389 8.425231 4.546923 -2.20325 7.0141015 2.2616186 3.4987535 4.6657104 4.3691435 -4.4972124 5.0470114 0.5702174 -2.9008152 3.2323487 -10.386047 -7.935383 -2.712118 -10.727035 1.4500412 6.886409 -2.876132 -0.22983566 -2.0494795 2.5412753 12.311644 0.4370592 -5.5528784 -2.3894951 1.6291463 -1.0894336 0.44271478 1.8506335 -0.103755414 1.4002746 -4.777964 -1.7327 -0.86696845 -1.4100188 -3.508046 2.7359395 -0.7784958 -5.8314013 3.0269341 0.68180376 6.4801164 5.2111025 -1.8689945 -5.7681875 1.7537432 3.741732 -5.9419303 1.6538723 -5.708586 -2.4597082 -3.4911406 -5.9536276 4.02298 -4.8099575 -0.6127124 -3.1762426 2.0993533 1.5109822 4.494788 1.4354134 -2.5581965 2.5387542 8.427158 13.165858 -5.8860893 4.496446 4.861436 0.80430204 -0.9945316 -8.322987 -9.447324 -6.9182954 8.906505 5.431241 -2.304609 6.8837004 -1.866384 4.854061 -3.085973 3.8471875 1.7201002 7.738375 -4.1534495 1.5698273 -5.6465697 0.6535958 1.4565768 -0.36587018 5.5316024	Methyl 3-(2-phenoxy-6-quinolyl)alaninate is an alpha-amino acid ester that is methyl alaninate in which a hydrogen at position 3 has been replaced by a 2-phenoxyquinolin-6-yl group. It is a member of quinolines, an alpha-amino acid ester, a methyl ester, an aromatic ether and a primary amino compound.
15199918	2.6546128 8.953215 1.6927775 -6.990515 1.0968657 -9.232172 -2.4681046 5.5773783 -4.42834 4.671057 9.006596 -7.3707876 0.7601368 -0.59724617 -0.05170244 -3.5768197 0.2835369 4.003995 -13.290541 2.7588952 -6.935198 -6.4652023 -3.3002038 -10.913185 -5.8385715 5.9902105 1.9438943 9.012761 -5.2753525 -6.235116 1.5802952 -3.919328 -0.8335588 6.5736346 9.661744 7.1743546 -2.7275236 11.784574 -2.2056623 4.780332 -2.227888 -5.964059 -2.0818357 -3.306256 -10.515561 0.71789473 -0.5674703 3.0504339 -1.3823174 6.3912477 9.076802 3.4217615 6.647909 6.059223 7.5312195 -6.501084 1.2393285 0.95806146 -1.5032173 -5.809032 -0.02960354 -10.817522 4.7485967 13.381735 2.863515 1.9922928 1.4382086 -1.8081231 4.1528764 -1.8992013 0.69332784 0.6133093 -8.296581 5.0903316 -2.250001 2.0150385 -5.569878 6.1382713 1.8377883 2.7333133 -7.1664376 -2.1806014 0.33054146 7.2193274 1.3433914 -2.1503072 4.9219112 2.647548 12.87046 -5.435269 1.0420982 3.892542 5.6266556 -1.2266124 -0.74598384 0.77892375 3.9948661 -0.33726886 4.963769 5.8011274 7.681689 4.7621794 -6.7535806 -2.36297 -6.8620353 2.0496874 -0.2864379 2.174653 4.3146186 9.595617 -7.0499697 1.5754564 -8.872756 -2.080644 3.485428 -1.9686296 -4.1063094 4.676259 6.8064356 9.785473 11.7333975 4.0941496 -8.512798 0.7885993 6.161843 -15.1062155 10.604886 13.180194 -1.3602917 8.131786 10.659304 -2.8320146 -7.15991 6.661754 10.180944 -3.903816 5.166818 1.192795 15.93279 1.9043548 -4.575289 0.092018686 1.0751846 6.5814123 13.094266 -16.902288 -4.5747924 12.762423 -10.403494 1.0021045 3.9732084 -0.0619331 -10.324088 3.6573668 -3.9718812 3.34909 6.8558245 11.775821 15.929342 -2.7761476 -10.818853 2.9742508 -7.351572 -7.335324 7.696274 -0.06075327 9.34868 7.7253113 -6.6523666 5.7135363 4.5109076 11.774 0.91131395 -0.37602037 -3.582718 -1.4341791 17.093819 7.901942 -9.239494 -12.0751295 -0.32041842 1.4433395 -6.3434496 1.8922412 7.895585 4.715889 -0.82816285 -1.1282535 5.615227 7.071568 3.8263972 12.820827 -0.25603533 -2.9360778 0.64861566 3.3080995 3.470893 4.8367486 3.036819 0.65132433 -6.301832 -1.5106444 4.9115815 4.2460666 3.329815 -4.4372096 0.7268913 -0.13348162 2.6684465 2.0333872 -2.057609 -0.7652976 3.8058476 -7.8025827 -0.14331174 1.5234474 -5.0727334 -0.3495186 10.141592 -2.8881 -4.4876657 5.488626 -4.4932756 5.693485 -15.465144 0.77880836 -6.6346164 1.3942027 -6.3552804 7.703871 0.12390964 2.954144 -5.421105 -3.3877428 1.3441892 -1.528379 9.747683 -1.1496643 -6.6972656 -1.7699893 -0.022700705 -1.6091561 3.446791 -4.249808 6.106013 3.2986596 -0.8052018 -3.384999 -3.119433 7.3989973 6.2659483 0.57165736 0.18855864 3.4840436 1.7213581 -3.2026744 5.758421 -7.7005305 -6.094058 -2.4492607 2.3199105 -5.624858 -1.6055282 -4.313971 5.7096744 -0.264143 3.6815138 -4.148762 7.848663 -5.3642774 -3.925191 -2.4685721 1.4558295 -0.3661962 3.8982358 12.570155 -3.7635012 -5.1372766 7.051041 -2.0056741 -3.3682144 -0.060402423 -3.3535504 0.42931163 9.917278 1.4868804 1.3462139 -1.0903971 7.3161654 4.8271785 8.655091 -0.1539731 7.3611817 -3.4391992 2.621975 -7.095215 0.8583981 1.6442751 5.487064 4.816607	N-acetylsphingosine 1-phosphate is a N-acylsphingosine 1-phosphate in which the N-acyl group is specified as acetyl. It derives from a N-acetylsphingosine. It is a conjugate acid of a N-acetylsphingosine 1-phosphate(2-).
14392758	3.614869 8.558316 1.2705042 -3.957017 -2.555212 -6.869993 -6.022008 0.3731824 -9.371048 8.924959 13.384389 -6.364565 3.9727058 3.3061516 3.4734056 -4.2769213 6.659608 5.4311132 -13.816097 4.251544 0.031697616 -2.4153001 -1.204691 -8.045787 -6.491938 5.9620676 2.0243812 12.560755 -3.3537107 -6.651828 0.059661865 -5.915224 -3.6538496 5.2174926 15.990423 6.8341475 -0.22927253 9.374692 0.21741171 4.4320316 1.1058285 -7.50282 -1.8796698 -1.2563572 -8.337541 2.955983 0.27497143 2.1691175 -3.151159 6.216868 8.856498 4.7797036 8.376313 6.3541746 4.163714 -5.1815333 -2.975974 1.555942 -0.070156954 -4.335125 1.122426 -9.686804 -1.7476128 12.5156 1.3587149 0.40419507 3.3900206 0.9780776 5.373857 -12.5021715 4.5903788 -1.871761 -4.2406435 1.0669237 0.35214323 3.0911741 -5.017092 10.065863 3.6196654 2.156766 -3.5639007 0.6896912 3.1534634 11.196292 2.5918071 -0.588092 -1.410886 -0.99279666 9.376322 -9.996384 2.3359735 3.539588 8.901351 -2.9234433 -3.4837162 -1.5944247 -0.5679464 1.5427098 1.4451373 1.6744568 4.0161257 -0.080526784 -6.8231716 -0.5075425 -6.070907 6.642888 -0.7169518 0.23772073 4.4802256 7.3767548 -4.9012213 1.1893355 -11.0469675 -6.261156 -0.14940889 1.9586073 -8.676616 8.308721 7.7290053 9.780113 14.402462 0.574029 3.7872071 0.55505717 11.421629 -21.51313 11.472014 13.865253 -7.6519756 12.080204 9.631975 -7.449524 -5.6170163 4.039397 10.746662 -3.5181692 5.203423 0.28037766 12.304919 6.963186 -2.2659228 -0.63155603 4.1450763 5.7301555 10.503359 -14.374326 -4.234984 11.492831 -9.325073 -1.6473256 -0.4230739 -2.2053256 -12.547662 1.7963914 -2.310174 2.1556993 1.0678693 8.886642 15.796388 -4.952501 -13.353153 6.0351477 -1.7256386 -5.01928 9.792194 0.48113105 5.180158 11.738956 -4.6256266 4.8399906 0.2585192 7.1280007 0.9814807 3.7518969 -0.47536874 2.7425735 12.564224 3.7230046 -5.3024473 -2.1133025 -0.8798387 3.697555 -5.58078 -0.20732734 7.886898 1.4820863 -3.753876 -3.270846 4.363268 5.9202924 2.2993772 9.494614 1.4387764 -0.7322638 3.1279044 7.640519 7.169153 3.6828613 6.406106 3.5194502 0.765146 1.9636848 2.5299897 1.4284757 5.0957065 -5.2911053 0.7843085 -6.7527547 2.0435777 -2.7864096 -2.754892 2.9728303 6.87296 -10.74038 4.427801 -2.8835623 2.7687106 -8.137197 5.6415067 -5.3331327 -4.3004017 9.5821085 -6.6954107 4.836402 -15.738591 4.334474 -10.48132 -1.9755666 -4.5217295 5.2647753 6.539847 0.9569353 0.0036343373 -5.11629 2.634045 0.7335888 11.9023485 -3.5697193 -10.766609 -8.366191 -3.2479153 -2.0435412 0.38571844 -2.323955 -0.25381604 4.444448 -2.4561515 -0.54537725 -4.880224 11.882835 10.648396 2.7399962 -2.7708554 2.3916433 6.3411508 -4.1281595 10.716271 -3.4057086 -11.217705 -6.3145685 3.9354534 -5.7069454 -4.4147563 -3.8621707 1.308385 1.446747 8.91417 -3.8429759 9.563856 -2.6504228 -6.1380343 -1.2915312 0.70797086 1.8831887 -0.64772743 14.549733 -0.3180685 1.7101921 8.076822 -4.878384 -7.31536 7.5939407 -2.1542006 2.7206345 7.116351 6.904686 -0.28925568 -5.939759 9.170729 8.083744 4.0146685 -0.0967338 7.069168 -1.1310385 5.026317 -1.933099 2.4521832 0.91830486 1.005749 2.1378946	(4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid is an EpDPE obtained by formal epoxidation of the 16,17-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoate.
129626736	6.6864963 21.917746 4.401085 -8.370553 7.5711484 -26.961859 -3.3666532 16.891119 3.8631537 13.708991 16.119469 -17.641705 -0.6623014 7.601391 4.726905 -8.813049 6.5753036 0.4282627 -36.316776 14.71126 -22.120253 -19.463352 -18.52812 -20.609028 -17.229881 9.359119 4.782944 19.652037 -9.109484 -15.6192255 0.61785686 -1.3566278 3.021446 17.838776 21.170656 9.851703 1.7756149 22.553782 -0.9270495 6.1186867 -13.119217 -2.2602873 -5.3575444 -8.273211 -22.013412 0.14881168 5.9344163 1.8428316 -2.2387028 12.730025 21.990208 1.0348411 13.15127 12.925914 19.667322 -7.1682243 3.957401 -0.9925979 -7.6019597 -13.883825 3.059951 -16.081587 12.9460125 21.138523 -2.8325553 -0.46293646 5.567224 1.163881 5.51388 3.6532419 0.16005045 6.651263 -22.371677 11.474644 -1.350994 3.0587077 -17.764101 10.871816 6.0053697 6.8496847 -11.016886 -9.705879 -0.4248423 11.557911 2.6701028 -3.6991713 14.235365 7.7394056 20.776043 -11.976062 -2.9365883 -0.13368882 8.332568 3.4196596 -5.22076 0.1122728 14.428804 -2.6952517 7.273251 5.917112 11.995819 11.117462 -13.583774 -2.7313497 -2.998852 -0.9935428 0.911739 2.010418 7.6265807 24.855282 -19.657587 -2.8649282 -14.064251 -2.8267126 14.347366 -4.103613 -3.533978 3.8774695 15.658941 16.663197 20.616007 1.2423532 -28.564548 -0.97357196 12.013934 -25.235529 30.516531 18.896053 -3.5797951 21.635191 17.20134 -0.5916245 -19.605799 20.940248 29.255497 -0.67478245 8.946395 1.2537637 31.874586 15.362298 -4.4683733 -5.037901 4.524565 18.482384 31.23468 -27.76984 -8.607273 28.985462 -25.684189 5.043496 17.042217 0.22836733 -26.053112 5.5331416 -9.046689 7.0233927 22.55014 24.190737 28.165733 -11.772178 -16.98147 1.7545682 -24.491554 -12.278939 10.55435 -10.263601 33.070683 14.135782 -17.073616 0.050238878 7.563216 15.671404 11.691821 -6.1824503 0.06891024 -6.8037515 29.733633 12.397877 -7.3456707 -9.945386 1.852583 -2.366827 -8.923149 -0.44379732 18.40158 3.6351576 -2.3088396 -4.2852936 5.416398 1.8640559 16.272667 16.139803 2.2579901 -5.774842 -4.6920786 8.42326 2.9311116 -1.1027815 -1.1613932 -2.0322473 -9.851267 -10.259357 13.684959 16.782627 3.3968577 0.41869026 2.5454597 -2.8351645 12.25555 13.945057 4.092845 3.6798878 1.8833815 1.1034749 1.0403926 12.512262 -9.354198 7.8244033 15.473155 -3.2174327 -5.4115224 -6.947777 -9.150022 10.378976 -23.316881 -9.853664 -8.135928 2.5658965 -1.0222293 1.4304131 -0.19601491 13.331035 -9.091786 -6.316237 0.024405666 1.8989 20.924288 -3.4258742 -5.2109394 -4.9042273 5.3945293 -0.6569481 0.38576773 -5.737621 13.850155 -0.97817576 1.914962 -10.364837 -5.5711966 1.3787872 16.123245 7.619275 4.4363623 2.4026124 -2.5751426 6.8845673 6.0605197 -23.312138 -7.2998853 -2.8650177 -2.727765 -10.863076 -4.9880757 -4.121188 8.451895 -3.681782 9.364634 0.23004955 12.160031 -7.9430523 -0.97592676 3.9994857 11.9410715 -2.0204904 23.037167 9.361131 -5.1386695 -14.814451 2.7439787 0.5834653 0.08977121 -7.29348 -8.831859 0.62128246 16.124859 -9.029542 0.17436981 -6.272654 11.511975 -3.2784374 17.190737 -3.7475681 17.782421 -6.986096 2.67757 -20.918736 -0.68411344 7.7131515 8.758034 8.65879	2-hydroxydodecanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxydodecanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxydodecanoic acid. It is a conjugate acid of a 2-hydroxydodecanoyl-CoA(4-).
52937074	4.60758 3.636726 -1.9114413 -3.0144322 -3.8760445 -1.6627302 -5.3270216 -0.72321093 -1.5678256 2.4265366 7.788653 -7.301408 -0.44638944 11.273978 2.7266912 0.49071413 7.912628 0.14833426 -6.535934 4.00058 -3.4232795 -5.608813 -5.1050615 -1.3904747 -4.293645 0.38850656 -2.1948078 11.647913 -0.47422737 -3.4130607 3.5565014 -0.65587807 0.05335909 4.7689276 7.367459 1.1077513 0.29050344 2.1189566 -2.788862 -1.4881843 -4.349494 2.0898545 7.867502 -4.7956486 0.2557276 -2.4567282 4.7549534 -2.8701978 -1.3264399 3.41379 5.4997997 -3.8746328 1.8466858 1.7388241 -1.2678779 5.489208 -1.6586065 2.6926625 -2.6706278 -0.43107927 2.6042795 -4.8405232 -2.5990655 9.263586 -1.8819295 -1.5329766 1.8898494 3.8054945 0.028242879 -1.5158789 -3.3038843 1.2813191 -2.7711253 -2.602616 2.65437 -2.3131814 -1.3721613 10.737136 6.009134 6.034384 -1.5895002 -1.0490422 -0.35042104 5.929286 1.7191226 -5.234916 1.6480588 -6.176724 11.989217 -3.841112 1.4131422 -3.6380925 -4.2639914 0.52510464 -0.8457301 6.8534837 -1.6815168 3.3924627 -5.2373505 -0.49603415 0.520482 -10.241563 -5.36134 -0.3861062 4.247636 3.564214 -3.9074836 -6.7715497 -2.24767 4.995915 -4.462987 0.25447404 0.37591982 -1.3416982 7.1555586 -4.826367 0.8251684 -0.691818 3.8947284 7.500599 0.5509437 2.4806283 -2.6047783 0.2631834 7.467839 -8.875183 7.253591 4.068085 -1.2247171 4.5019813 2.432922 1.0532646 -9.896732 1.1722867 7.159802 3.9742727 1.1081672 1.5598848 5.3611164 5.8366 -3.891999 -0.22647515 -0.4478686 3.3261447 0.46337122 -5.425386 -4.936552 2.7017312 -3.629369 0.098363906 -2.9740152 -1.7369306 -8.412832 2.892549 2.2310128 -2.467566 2.4155974 1.6346039 2.096896 -5.167307 -1.2987217 0.75669515 -3.7633703 -4.4172497 -4.9774575 -0.6094364 6.3727627 2.9577723 -2.0603704 -4.1677117 -1.4505932 4.066895 0.9253764 -0.45795703 -3.0876079 -2.4749627 -2.1380723 3.567664 -4.13536 1.1238772 0.68091154 2.0659094 -6.0177126 -0.0024719872 4.312435 -0.10991356 -3.9553032 2.710283 -0.6795842 2.7386174 5.5574694 2.0140507 2.057997 -4.524512 0.40170386 -1.8661933 4.5879235 -2.6206896 0.6670002 1.8055248 4.725657 -0.1567416 3.0258243 4.890744 2.414578 3.4643414 3.3437974 -1.2914975 2.5558188 4.1213613 -0.023121856 0.76715225 -2.842434 -3.0758526 3.4417133 1.486623 1.3480759 -1.2662191 -1.4595894 2.641235 5.5310416 -6.673671 -4.675053 -3.1339695 -1.6305743 -4.416908 1.1468052 -1.53249 1.6217868 2.1387522 0.4058168 2.790998 3.990054 -2.9988797 2.4985816 1.7764642 -0.4362952 1.2705947 -0.21541327 -5.8785872 -3.7175312 -2.8328612 -4.8189344 2.261619 -4.440565 -1.6298363 1.4725692 4.44361 -4.4491153 -2.262544 1.7654902 3.5103483 2.9187562 0.23245859 -2.2593968 3.3580284 3.6433856 -2.843649 2.1782336 -3.0499434 -6.0870943 0.79387033 -5.1633015 2.5072236 -6.3306603 -1.8737639 0.28783596 -0.56168246 3.8513525 1.9719455 2.0260255 -3.574805 -2.2263503 9.006382 7.892199 -4.3984942 1.0626988 4.369802 -3.2981563 -4.5754957 -10.903488 -4.8222847 -4.1339183 4.9630823 1.1760643 -4.600499 -5.5034127 -0.50775886 6.940673 1.8649307 3.1666324 1.0426936 9.25613 -0.18244721 -2.5312002 -8.857777 0.034573197 -2.5614429 -0.32805395 5.4326925	Cycloinumakiol is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14 at an epoxy group across positions 11 and 17. It is isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a cyclic ether and an organic heterotetracyclic compound.
16721018	1.5023708 4.3177752 -2.0713012 -5.411783 -4.2250524 -8.906884 -7.573045 0.54718184 0.008298889 6.195765 15.423754 -12.238649 1.9866675 17.752281 10.366784 -1.7298026 13.23011 -1.3180017 -16.463497 4.8553147 -3.1889906 -11.421127 -2.2125218 -6.9980226 -4.616878 -0.10608597 1.644556 19.263924 -2.861546 -5.518326 2.2107544 -0.8054532 3.9178758 6.2745023 8.35926 3.6879675 2.6106102 4.515595 -0.28318357 -4.7204127 -2.087523 2.491307 4.8711367 -12.288368 2.0892196 -3.6051602 7.540745 -5.270516 3.288099 7.7128415 8.280881 -4.9722323 5.859972 5.48655 1.3942883 7.2610693 -8.218082 1.3037003 -1.9286627 -3.8531659 2.0971358 -5.2896338 -4.009115 11.05089 -2.2892215 -3.7219234 3.746541 2.4046133 2.1128182 -0.78161097 1.8734866 -0.43966305 -8.422411 -0.10825895 -0.62672734 -5.8887725 -9.128922 15.067382 11.17527 8.03859 -0.3715941 -3.0616896 -2.358398 4.3656464 2.7224944 -4.1528153 -2.4413009 -7.7987733 14.261283 -4.889159 0.43317106 -6.27063 1.1900363 -0.80747646 1.7776519 3.1169362 3.5896742 3.4294882 -6.9528484 -2.0654476 3.8921478 -13.456054 -10.088445 -0.8920987 4.9945006 7.2748437 -2.8076036 -9.195937 2.473193 3.0380454 -6.8683414 1.7491829 -3.1967947 -3.6841514 8.680028 -7.555373 0.105804265 0.3384148 5.9357243 13.08531 8.220922 1.4342558 -0.34185728 -1.2158082 12.488664 -16.271852 10.866136 6.680197 -7.615472 7.572504 2.3504817 0.71068645 -14.417704 1.2010037 15.317313 7.929769 -0.8539266 -1.3059549 11.395669 13.637665 -8.716514 -0.45819944 -1.8198535 5.5525455 8.655116 -15.687869 -7.119744 1.9316732 -10.074522 1.1358231 1.9639559 -4.347409 -18.622038 6.458337 1.1171656 1.5497475 6.3829403 4.418562 7.4777856 -10.451495 -8.108996 2.7774699 -1.6183629 -7.181731 3.2261226 -0.51754224 11.720099 8.953454 -6.51927 -5.595459 1.6949275 9.815091 4.6765604 0.668889 -2.4782557 -2.8032846 3.9846761 6.2653575 -5.711059 3.350431 1.8484237 -0.37044376 -13.488369 -5.264934 6.3468385 -2.3311903 -10.615099 2.800452 0.81416935 2.895277 6.930833 3.2214825 4.1552906 -2.2566767 0.60626173 1.3869493 9.935278 -4.1215763 1.9154148 2.2391837 6.127766 -3.5726945 5.3466816 6.9219203 -0.6574146 0.4163316 2.2965906 -5.402017 6.271982 2.7350338 -3.783283 6.8699684 -0.8124022 -8.236309 5.7631717 1.0953705 1.9118972 1.542282 0.97246635 -1.3836528 6.1837134 -6.772194 -9.931626 0.2967801 -5.9919353 -4.2079906 2.916707 -0.7937338 2.723152 -0.6882522 5.4831715 10.526157 3.8839092 -5.569639 -1.9645883 0.68659556 -0.87051606 -0.54744756 -4.6788645 -8.792143 -2.033997 -3.223612 -5.8686137 -0.074534565 -1.9682765 0.64758015 0.51377225 2.9707515 -5.097225 -0.36130106 0.95182097 7.695474 2.2705677 1.8265549 -2.508697 1.2553033 5.99333 -6.702883 0.9380723 -5.7483134 -4.337064 -7.2560253 -9.232602 2.9188797 -10.332049 1.1149149 2.8440099 1.9945993 4.462809 2.0916715 2.1629095 -6.799748 -0.06633443 15.067158 8.7370825 -1.8409859 2.911758 9.545052 1.9801613 -3.439857 -17.3842 -2.7542377 -6.9046307 6.411459 6.626138 -7.497968 -2.1172285 0.25342864 12.732698 6.0580816 3.7377758 0.81336683 13.15977 1.0981885 -0.9731688 -11.363304 2.8106 -2.5387335 4.382781 7.1773496	Schweinfurthin F is a stilbenoid isolated from Macaranga alnifolia and has been shown to exhibit cytotoxic activity. It has a role as a metabolite. It is a cyclic ether, an organic heterotricyclic compound, a member of resorcinols and a stilbenoid.
16925	0.5442675 4.5889926 -2.5739148 -2.8553548 0.26149026 -1.1523498 -4.9530587 2.4277668 -1.969617 2.1291347 4.0593734 -4.524991 1.3566462 7.6271234 1.3422406 -2.9697402 1.5871722 0.24958766 -6.26552 2.559252 -1.9531558 -0.59991455 -0.05545474 -2.988861 -1.8671161 -0.51215357 -0.7466755 3.851783 -0.94064975 -2.6586661 0.40208483 1.071355 1.4361213 3.515538 1.2304876 3.1762288 1.7441493 1.1132913 0.75904816 -1.541466 0.12361351 2.5430124 0.3995786 -2.0429714 -2.091019 -0.91174453 5.427813 -2.6414087 1.026441 1.3744955 3.3685477 -0.97381 1.4824119 2.3812983 -0.5070999 -0.7161584 -1.1003627 -3.4667904 -3.8116934 0.24652933 -0.03454656 -0.70527947 0.3575137 1.7310067 -1.6347845 -0.28658545 -2.1966248 1.5745325 -1.243864 1.2586936 0.023426116 0.7670846 -3.2489266 -1.7406037 -1.3165902 0.7995132 -2.6627314 3.3250132 3.94015 3.8793101 1.2195203 -1.9548659 2.497615 0.6474056 -3.235641 0.7336342 0.96184003 -0.6691977 3.5559835 -2.6660843 -3.3357818 -3.678066 0.59653515 0.0582362 0.7703726 2.1497607 0.1501279 0.65385985 -2.4816308 1.0270679 -2.2773585 -4.3354616 -2.6294932 -0.87840044 1.6186548 -0.0457737 0.77304876 -1.6534947 0.6531836 0.9855349 -1.6042632 -1.2626117 -3.7689807 -3.4057171 4.414108 -3.2031164 3.4282303 1.7492712 0.6806785 3.667663 2.1154008 -0.66648835 -3.7104137 -1.4421326 5.0693083 -3.310313 5.2755904 1.6469909 0.49340725 1.5168232 3.3047922 1.1255066 -6.0443144 0.34106487 4.821549 1.758934 -0.19479182 -2.1213155 2.2023048 4.3831816 -2.2813106 -1.4919747 -2.6976671 3.2249055 4.8443365 -3.1401486 -1.4698071 1.7965915 -4.9012885 1.0428953 4.3206167 -1.9073925 -9.068611 0.8661816 -1.253163 -1.5986505 1.5066135 0.9561835 0.8694345 -6.398187 0.14575452 -0.6058064 -4.2848325 -1.6585921 2.9568286 -2.572002 4.78009 2.6763055 0.15984231 -0.22719866 0.08350951 -2.872284 4.3416452 -0.15312207 1.9041479 -1.8588814 1.9938793 0.1999475 -0.85391986 0.6555265 4.123726 -0.20260789 -0.6673868 -0.97743934 2.7207813 -0.714497 -3.9493585 2.9269855 -1.0889679 -0.61370695 5.6984 -1.1707606 -2.0124953 -2.3769712 -2.0477655 -2.3717313 -1.4737985 -2.3661306 -0.2823762 -1.1441288 2.2819476 -4.621666 0.20524125 1.6825135 -0.8839554 2.3323936 0.27851856 -1.5218841 6.1414986 2.262501 -0.6551129 5.788294 2.9318109 5.024897 2.8589318 2.4237885 0.022043027 3.7910736 -1.6347708 -1.9375732 0.9622069 -7.964718 -4.199334 -1.7554066 -5.72115 0.0149073005 5.75696 -3.981254 1.6679431 -3.0249143 0.27659228 5.741294 1.127971 -3.4755073 -0.7938007 0.7328625 -1.0669615 0.25685948 2.8562465 0.25037745 0.8713918 -4.0704613 -2.1584177 -0.55044645 -0.818493 -1.135645 2.6597931 1.2303953 -1.6480874 1.3219229 -0.2762794 2.9056544 3.7972255 -0.8629791 -2.4295561 0.15196167 1.95951 -2.3782332 0.8503889 -4.762348 -1.0128175 -1.0182132 -5.264867 3.7129264 -4.0439677 1.2385209 -3.0267956 0.31308162 -0.7384736 3.5427175 0.8531674 0.53759 1.967282 3.0484178 5.722602 -4.5407276 3.6880083 1.9619896 0.5885689 -1.0510136 -1.8764778 -3.922404 -1.6889184 4.4807644 0.85257554 -1.1553388 3.0342622 -0.25487697 0.84518677 -2.0339277 -0.22231622 0.48126975 3.371501 -2.4418306 0.3288602 -3.0362425 -0.070301086 2.7801683 -1.8187888 0.9889342	2,3-dimethylquinoxaline is a quinoxaline derivative in which the quinoxaline (1,4-naphthyridine) skeleton is substituted with a methyl group at each of positions C-2 and C-3.
65148	0.6748077 5.7215643 0.45754656 -1.8786883 2.5449445 -8.321802 -6.047801 4.4055166 4.1891336 4.115075 3.4978955 -6.341197 -1.8093035 8.059901 3.758088 -0.26163828 2.0379128 -0.36245912 -12.538214 4.8712387 -5.176358 -3.6359391 -7.168955 -3.5175786 -4.6509876 0.2879227 -1.7031484 5.575696 0.016508788 -4.9063535 2.3353112 0.9418217 2.4663324 2.3531225 6.596086 -0.63112324 1.4805828 4.3043647 1.6094266 -3.0202467 -5.2511864 1.1624762 0.9003267 0.45971242 -2.974766 -0.42211378 2.6827269 0.4617022 0.6141143 4.42835 4.044536 -3.005383 4.7209964 2.3165872 3.2245684 -0.9762251 -2.0759048 -0.75051194 -3.8437862 -2.7270675 0.43417695 -2.7681282 1.8158838 3.5683768 -2.6339738 -2.4146383 -0.15732223 1.1535354 0.6401004 -0.16217494 -1.4797368 1.7834122 -3.8688936 0.67040074 -1.2767425 0.587766 -6.004599 5.428069 2.4666407 2.414698 -0.8733474 -2.6166935 2.5873919 3.2706006 -0.88312817 -0.06571136 6.2203174 -0.113727406 5.100212 -4.913178 -1.621119 -2.6491451 0.80012876 -1.0872524 -1.3538585 -0.27656195 1.6106693 1.1229216 -1.773184 -2.219208 -0.33370763 -0.48156413 -5.2553563 -0.87813705 5.111005 0.09031874 0.87840647 -0.99501747 -0.20751813 5.4387593 -3.567873 -0.38254905 0.06820318 -2.9896584 7.8611298 -4.119547 0.23306659 2.4667978 7.240188 4.503455 5.830422 -1.3166499 -10.023935 -0.55168873 6.6160274 -6.830167 9.928063 3.8684697 -0.8132969 3.8112214 1.1787623 2.0583105 -7.958689 6.5579615 10.735691 2.417942 2.6415293 -2.7481172 6.712114 7.600076 -0.13097271 -0.4275 3.2189755 4.5308275 8.528878 -4.571275 -3.248056 8.004624 -8.913133 1.5936571 6.425264 0.6038039 -9.514753 -0.18784994 -1.7420524 0.6421346 7.470053 5.5173497 6.8226495 -4.379062 -3.4722743 -1.2778857 -8.364741 -2.2559223 0.18732506 -5.46298 12.873384 2.8648505 -2.6843843 -1.4178317 1.0929602 -2.1283336 6.869198 -3.720863 1.8344815 -1.7042215 3.0626345 0.41237885 1.6713172 2.436757 -0.45608383 0.2644334 -0.94515485 -2.0242019 6.3370366 -2.8767478 -1.4046065 -1.8826045 -1.5963163 -2.2971272 9.226752 -0.03197533 -1.563249 -1.046725 -2.278763 1.9782261 -2.4609487 -3.1475432 0.16781507 -0.11231299 4.1504927 -2.9757378 3.0085404 4.41323 1.4045225 2.4294434 0.6938074 -3.534761 4.288089 4.799878 2.8041792 3.1369724 -0.05277881 5.4148784 -0.09651356 6.2411237 2.1316302 2.8712642 -0.9228989 -2.9532971 0.459102 -10.079371 -3.4211903 0.38540208 -4.496209 -3.83178 -0.8518334 -2.9724925 2.987202 -3.2780418 -1.4659884 3.2155986 1.4098113 -0.09516081 -0.55452955 2.5085351 4.218685 1.049694 -1.0232046 -2.2190394 -0.13547891 -4.892442 -3.8916042 -0.0609716 3.469179 0.8140464 2.2975175 -1.4869347 -2.350068 -2.2219436 3.8283143 3.7391574 2.6968768 -1.1784059 0.04129958 3.8713975 0.22013085 -8.955514 -3.4990249 -2.2549226 -3.693106 -1.7778403 -1.0793049 3.0164766 -1.9566157 -2.8163266 -0.4910983 0.83165663 1.5319127 1.7330786 0.9073562 2.2730637 2.6558313 0.78314394 10.363443 0.0912507 3.2051148 -2.7008862 -0.7372357 1.6271449 1.5563025 -3.7969968 0.12917078 1.176433 2.9336388 -6.4557467 -1.6870881 -4.0692916 2.3152447 -2.1838048 2.2626624 -0.23321769 6.987791 -2.3309772 0.6999297 -5.08214 -0.41797024 1.069783 0.41372424 1.8567253	2'-deoxynebularine is a purine 2'-deoxyribonucleoside in which a 2-deoxy-beta-D-ribofuranosyl residue is attached at position 9 of 9H-purine via a glycosidic linkage. It is a purine 2'-deoxyribonucleoside and a purines 2'-deoxy-D-ribonucleoside.
91574	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Zinc-65 atom is a zinc atom in which the nucleus contains 35 neutrons. It has a half-life of 244 days, decaying by emission of a positron (beta(+) decay), and is the most abundant and stable of the 25 known radioisotopes of zinc.
70678602	3.7888975 13.321531 -8.569469 -12.6812 -6.5084233 -4.935034 -12.887707 8.136445 -2.9248104 5.2520924 7.634742 -20.757425 5.389712 29.868435 6.399877 -14.274936 14.105347 0.4144002 -18.825909 6.6219196 -5.5257797 -9.161769 -0.8492867 -19.224018 -7.1778417 6.7891297 -0.0045176446 16.69569 -9.952934 -8.267018 -6.563567 5.22168 7.720783 15.593323 2.6187224 10.845958 1.0998273 13.092627 1.8440897 3.7241845 -0.9750333 -2.5801687 -1.6313932 -16.056383 -8.741074 -3.555257 9.07183 -8.867689 0.4487657 9.456506 8.694575 0.16756001 7.850531 18.749935 5.899305 6.568718 -0.21170808 -8.777074 -3.2938929 0.030497879 3.7027273 -11.991028 -6.1360574 11.159115 -4.9990506 -3.0221684 0.7703032 10.376629 0.9863796 1.8818278 10.274845 4.2295046 -16.370453 -4.8243275 -5.6201324 -4.360968 -9.114233 12.464546 17.875023 13.632895 2.5886853 -11.6395035 3.7139246 6.1261635 2.6001277 0.7780849 -2.7560437 4.524331 10.134024 -10.8822 -12.601697 -1.5986787 6.8958654 -3.69062 -0.2643293 5.201485 4.637126 2.1559315 -4.9136934 6.273179 3.0908053 -21.294157 -16.495295 -9.768094 -2.924297 4.2868767 4.396048 -4.890472 4.7459965 2.7908065 -5.6688657 3.4658003 -17.66761 -9.510636 3.5834746 -7.9600167 6.288951 -1.3610065 3.6174622 18.399937 15.643719 -4.4064455 -9.81815 -5.9863434 9.681938 -15.999101 17.921316 5.4054956 -6.799081 7.8660073 13.0439205 -8.354599 -14.15352 -5.4249487 22.93909 7.395761 0.52378064 2.1982856 23.284636 12.525008 -15.269265 -3.3588505 -7.532025 11.480443 11.790601 -21.38836 -8.015518 3.74562 -18.086084 7.8446836 7.9535813 -8.135419 -34.19101 3.2411048 -7.8113503 -0.8706908 11.593169 14.527615 11.139115 -15.573206 -9.501836 6.910915 -3.7016928 -11.072384 10.081913 -4.738494 11.826916 9.757682 3.0017867 4.006063 -1.0832149 0.3232291 10.022571 -0.28653827 1.7816298 -5.6554046 17.210579 7.072284 -4.348471 2.5881112 13.364947 -5.6514573 -12.731232 -6.978333 14.235973 -3.110371 -19.527578 11.637677 6.2312937 6.843111 22.629623 9.728067 -2.1807396 -7.283906 -5.8017597 -1.4555442 2.9936988 -5.3897552 5.283329 -6.1334457 -6.7294593 -8.448736 3.9399657 8.105361 -11.461477 -2.1055067 -2.5581174 -5.183481 13.5205345 4.2406034 -1.5237894 21.960508 11.216591 0.44196558 16.273172 -0.5005285 -3.9796681 3.6008832 6.034723 -1.0412078 1.2143841 -12.6297035 -15.474395 5.4377475 -21.255337 -1.4606671 14.548992 -9.20239 3.763517 -10.136996 4.238573 13.06653 1.9355046 -22.175684 4.426008 4.793341 12.110659 1.6712348 5.281842 0.3120957 5.8687725 -6.6275363 -11.010771 -1.2895585 -1.0325209 -9.392974 8.89125 3.3009212 -4.3738594 -0.7887106 10.512261 7.6230497 1.4403121 4.0054407 -5.034086 1.3746922 18.617285 -7.197216 -0.9664649 -20.616383 2.9689074 -14.588006 -9.956191 10.50983 -10.59644 11.497184 3.0735505 -3.3045285 -1.4838357 1.135896 -5.999138 8.194959 17.78742 15.791082 10.573289 -4.16008 1.7582346 8.054155 -1.8085341 -7.9362617 -16.324053 -4.7171407 -4.2880645 1.8669802 8.957699 -3.5604079 4.8684855 -2.6200724 13.844145 -8.629152 7.079197 1.3703434 13.932811 -7.2891455 3.1021624 -12.088911 6.2808647 6.41188 5.3381 9.192353	Fe-coproporphyrin III is a metalloporphyrin consisting of coproporphyrin III with a central iron atom. It has a role as a cofactor. It is a conjugate acid of a Fe-coproporphyrin III(4-).
10748	-1.9421512 2.162702 -0.87753856 -1.2801423 0.1984827 -4.5295553 -4.2266607 2.2363837 -1.2411922 1.2607355 4.7269955 -5.2553954 0.4127429 7.145968 3.4704301 -1.5907241 1.9865538 0.5493411 -6.9147024 3.1463091 -2.8716757 -2.2175863 0.7478612 -3.570896 0.49873096 -0.82561475 -1.871261 5.1510577 -1.941497 -2.5765486 0.0825904 -1.0670617 2.7861152 2.347596 0.011145152 2.8257918 0.84127903 1.61004 0.5022398 -0.45170984 -0.5045465 2.2651365 0.22885135 -4.269235 0.96671474 -2.813201 5.2823615 -2.8076491 0.4801514 2.8273406 4.3640428 -0.266136 2.2076323 2.1384027 -1.1204568 0.058651306 -3.0215504 -3.922348 -2.7433457 0.028505713 -1.9317082 -0.70836824 -1.8525102 0.85482514 -0.45756227 -0.11997616 0.42616156 0.54780376 0.37691185 1.9012291 0.9332565 -0.34184617 0.11719228 1.8078542 -1.6153301 -1.5662127 -4.233989 6.0781317 3.7861419 4.307982 0.8338216 -2.9970365 1.2232921 -0.7674263 0.093476295 -0.74983174 -0.31832123 -1.4435434 5.554408 -2.141765 -1.241122 -4.2602906 -0.131438 0.28112578 1.5401485 0.24103999 0.68656904 0.20704287 -2.4404008 -0.06708364 -2.7903547 -3.5628479 -3.2972589 -1.4941406 2.0885766 1.933094 0.5933266 -4.5449653 1.7327577 0.8456498 -2.9894989 -1.7721181 -2.5046024 -0.6772293 4.439696 -1.7006804 1.4791483 -0.28780502 1.191243 3.2514102 2.0623207 -0.1050761 -2.6035774 -1.8216066 4.8880825 -4.615654 2.9395442 3.858807 -1.786895 1.3856539 2.5315428 1.2039094 -4.1780252 1.0616893 4.968013 3.0244713 -1.2928265 -2.1501129 0.26928842 4.2384243 -1.4448687 -0.9925449 -0.9443089 3.1135771 6.7634187 -3.214783 -0.30356303 0.80164933 -3.808913 0.08587137 5.595439 -2.5584793 -7.632403 1.689862 -1.9627668 0.7423514 2.26279 -0.18006974 0.69957834 -4.968893 -0.9746716 -0.36043867 -1.744837 -2.1870728 6.0318675 -1.95725 6.0185337 3.5971105 -2.7163672 -2.454062 1.2779149 0.8489255 3.4126787 -1.0091108 1.9416374 -1.9711782 3.1988053 -0.22124358 -3.208112 1.1670051 3.9295743 -0.33516547 -4.471198 -1.2774204 2.034928 0.13162807 -4.5704665 1.9450313 -0.6548979 -0.022593204 3.774425 -2.1021245 0.058927134 -0.51298773 -3.387683 -1.5972154 2.2485037 -0.65450466 -1.40447 -0.83876497 0.37573934 -5.174878 0.90834737 2.3301125 0.15221448 0.7812498 -0.7462343 -1.206403 3.6366613 1.9013202 -1.7476703 3.3712347 0.9026399 0.5502424 2.549947 1.7265288 -0.9898014 3.327841 -1.212502 -2.1994934 1.9157577 -5.953786 -4.80192 -2.649405 -3.8752885 0.052768454 5.0811725 -1.3897423 1.318257 -2.9656415 2.390392 6.877685 1.6679311 -2.1485045 -2.5999656 -0.4673954 -1.2847775 1.19869 0.024470674 -1.4579852 0.60023427 -3.5981216 -3.048827 -0.5058886 -0.13406496 -1.2064699 2.9727464 0.02900504 -3.5572188 0.91688037 0.40556657 3.368982 3.798267 -0.8181645 -3.103142 0.075672925 1.7574371 -2.1577325 0.14218774 -4.8375587 -0.8980124 -2.3307452 -2.8923023 3.7952476 -4.166364 -0.4433234 -2.4475737 0.2171006 0.068419196 3.3830385 2.2409127 -2.4071877 0.3299935 5.1403184 7.113661 -1.837285 2.6353586 3.578682 1.3296804 -0.36450258 -5.8469157 -4.66983 -3.827868 5.4389462 2.6399796 -1.7321292 2.4825246 -0.7140842 4.3183913 0.60093987 0.6404348 0.8580799 5.1106434 -1.9660206 1.7437927 -2.2671962 0.26028043 -0.561975 0.68933684 3.2998333	Herniarin is a member of the class of coumarins that is coumarin substituted by a methoxy group at position 7. It has a role as a fluorochrome.
119058191	4.365623 7.960036 2.0742335 -7.421028 0.6603563 -9.759752 -6.144966 5.202841 -9.859409 9.439217 15.139286 -9.125205 4.2495613 2.2669208 3.8220065 -8.146243 3.2119913 4.8388243 -14.84474 5.053656 -7.050194 -5.2668324 -2.6164546 -12.931985 -5.1930575 7.183749 6.216648 13.567999 -9.511764 -7.8470683 -3.4345787 -6.7119455 -4.741493 8.094211 12.567007 9.429776 -1.13171 11.611834 -1.6270492 6.510402 0.25077206 -10.309954 0.37854323 0.50135016 -11.414762 3.4544907 0.82362026 0.50541455 -5.157771 5.241022 8.570844 6.9463367 8.090295 7.455592 1.6418942 -4.6603312 -2.0337033 1.6182675 0.6881559 -6.4942107 1.7743478 -8.20933 -0.39008176 9.798026 2.0425332 0.052433215 2.9670143 0.24053018 5.7125525 -9.197831 6.3148975 -2.1607418 -6.1773243 2.7958314 -2.4433477 0.74817646 -6.8922496 9.736217 5.26064 6.1350594 -4.7357993 -2.450279 -0.3258407 12.019415 2.4932718 -2.038544 -4.411702 1.5445818 12.5754595 -5.9581814 3.3722599 4.2866607 5.8051777 -0.27892262 -2.2807505 0.5137347 2.344667 -1.40251 0.30850792 5.971009 2.0777571 3.6461859 -7.7887015 -0.40663046 -6.9598155 6.407268 -2.8271358 -0.79311246 5.6084485 9.856196 -11.87152 0.83399576 -11.403525 -5.5800376 0.2969724 2.3852432 -6.9907427 6.7772455 4.005332 14.343556 16.707825 0.37337187 0.11505924 -0.82943213 9.497505 -19.804625 11.769527 11.65592 -3.5877917 11.445874 12.348879 -8.236256 -3.870708 4.6336384 7.7586174 -6.9501414 4.559512 -0.25465792 14.377332 4.724087 -5.199836 0.32457682 5.366656 6.45 12.209527 -15.080799 -5.8869123 11.185608 -7.182663 -1.430928 1.0417567 -3.6584756 -6.8382363 1.6005771 -2.1098928 0.7830566 1.4770037 9.267662 15.762752 -2.1766512 -11.740828 6.336353 -3.7301216 -5.1662874 10.4964905 -0.9371978 3.976553 10.206356 -6.690012 5.249953 1.5763564 10.161769 -1.2762326 3.234842 -2.032125 3.0041714 16.581062 7.1103516 -9.567571 -9.105795 3.2944667 5.21226 -8.083952 0.38719946 8.062559 6.0413547 -4.7600794 -1.0882266 4.992319 8.010279 5.495051 15.037118 2.0437253 -2.0087 0.9579828 5.1503277 8.776281 5.209357 6.1446247 1.1380038 -2.1298966 -2.1600316 5.3009353 3.3932025 4.1975517 -4.3209734 0.90645266 -4.121039 4.3881307 0.23389286 -4.9346123 2.53967 5.762861 -9.532617 4.9257164 -3.7241788 -1.0614322 -7.960859 4.6672664 -4.099947 -3.9321935 10.336007 -7.255386 4.8000793 -15.996055 2.103971 -7.7302895 1.8855311 -3.8725939 6.7648034 3.5327964 4.1053944 -2.2345502 -5.2579937 4.1728697 -0.99151695 10.494986 -3.7380157 -8.37667 -7.507652 -1.4044747 -1.891639 1.1247377 -4.0579534 0.0933451 6.258933 1.1204331 -2.4667907 -5.4868093 10.649514 9.989629 3.6710393 0.8644878 1.8919432 0.5196379 -6.3263226 10.468262 -2.9943817 -8.665272 -6.4825816 6.4532924 -8.073477 -2.5542784 -2.8051734 4.169528 1.283936 8.833577 -0.893463 10.244779 -2.1382983 -5.1940074 -2.8633502 1.8633993 5.7894206 2.5570703 11.322988 -0.6019366 1.289861 8.507622 -6.09809 -9.2593355 5.4011884 -5.720153 2.6848354 13.180877 5.199905 2.5864136 -2.7859244 10.983647 6.897998 10.628236 1.2624428 6.86312 -0.8943756 2.7593634 -3.8018878 1.9083043 2.9469318 5.7583594 3.4886177	N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine; major species at pH 7.3. It is a conjugate base of a N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine.
13625920	-3.8455083 2.7223382 0.7644789 -1.8942746 -0.7918238 -4.733408 -4.592736 -1.3476695 -1.9439498 1.2223163 5.994758 -5.660249 -0.06610528 6.9402776 3.4504657 0.5532779 1.0569401 -0.16967534 -8.127118 4.771117 -1.8110793 -2.093756 0.90706086 -4.0442924 -1.5252622 0.11508703 -1.0984826 5.7532496 -0.84929967 -1.9635873 2.2949471 -2.3548682 1.2525742 2.878659 1.3966792 3.7329822 -0.70841414 2.5490072 -0.42519104 -0.7150821 -1.2534786 1.6575363 -0.92509633 -3.551818 1.3223606 -4.1264243 3.8617115 -2.426345 0.82977474 4.463075 4.031273 -0.9245205 2.1720598 0.97581786 0.27947277 0.52904475 -0.76241386 -0.56232154 -2.2342324 -1.7426473 -2.9127402 -2.0122101 -0.75554633 4.067332 0.575259 -2.2095366 1.2045101 -0.8438158 -0.053096354 1.8550261 0.6317265 1.8715782 -0.40066874 1.874828 -1.8824401 -0.52914464 -4.3254457 6.19053 3.5167882 4.6673536 -1.383299 -2.681767 0.10121137 -0.08995948 1.4630097 -1.8135718 -0.11227402 -1.7295027 8.004117 -0.8312532 -1.912874 -3.5736535 0.86165184 0.5334658 2.583937 2.476779 0.8916152 0.7903098 -1.5194777 -0.26107484 0.86866444 -3.3678317 -4.22968 -3.3618727 1.4174564 1.7429458 -0.9135625 -2.9400399 1.5233117 1.4771944 -2.3948157 -3.0759633 -3.757505 -1.1814117 4.7553773 -1.6695137 0.54309016 1.239941 0.26927257 1.6948838 2.2508793 0.82316095 -3.1113229 -0.004105522 3.7623897 -5.3601127 3.647789 3.850501 -3.2306955 1.193095 2.1299844 1.1178751 -5.4092436 1.5936089 4.8635783 1.9780126 -1.389466 -0.9330373 3.6653943 2.6070695 -4.178004 -0.42129394 -1.2882979 1.6313846 6.6453085 -5.96816 -1.0449456 1.2110915 -3.2731001 2.7062075 3.9722054 -1.5014267 -8.079657 2.5170593 -0.56444675 2.8915746 3.9556568 1.0475677 2.6430693 -4.347769 -3.2088947 -0.46378204 -1.4549009 -1.925489 5.187172 -1.3674948 6.1022654 3.396276 -1.6612499 -0.47416186 1.4741548 1.6600076 2.708014 -1.2899967 1.1876471 -1.084942 4.197113 3.087917 -4.2251434 -1.7477386 1.9127716 -0.6088256 -3.7592032 -0.88489956 2.9847624 -0.8505846 -2.9003584 1.8199028 1.0361656 1.428776 1.3333675 -0.30775008 0.7026658 -1.1547185 -1.860929 0.60769135 2.2079003 -1.2231407 0.7825373 -0.34119162 1.6546029 -2.0325832 2.8404639 2.6126816 1.9959563 -0.6392 -2.0573726 -0.36444473 2.4160752 2.303829 -0.37987995 2.2298975 -0.20183378 -0.61177033 1.1822491 1.2706748 -1.6774176 3.9064019 1.4353106 -1.8153337 2.8206112 -3.4334645 -2.5151675 1.1159548 -5.2189384 -1.1608362 3.2802544 0.26734164 -0.67770106 -0.7287196 2.042419 5.8314776 -0.3519007 -2.5314903 -0.044528753 0.03417115 -0.75360024 0.88214636 -1.6937081 -1.0780392 -0.1368936 -1.7779206 0.012673676 -1.3358923 2.1159308 -0.29493752 0.27744752 -0.67431754 -2.1576018 1.5647976 0.12643978 3.242286 3.4393516 0.40959063 -1.7667005 -1.6060572 0.7262285 -3.1646407 0.17596462 -1.4343228 -1.6358407 -3.050906 -1.7007115 2.0293226 -1.8627985 0.23332065 -0.6767475 0.80670077 0.98263526 1.1714585 1.208654 -2.488842 -0.8960566 2.8412735 7.1864247 -0.52921337 1.7646638 1.4256817 2.2187762 -0.17427564 -5.435107 -3.4086015 -4.5977893 3.9325995 5.1925135 -2.1441767 2.549707 0.5178403 4.135845 -0.60266554 1.0931518 0.7137237 5.706466 -3.7650871 1.2339352 -3.8192086 -1.5537858 -0.6290078 1.8808557 4.1441703	1-(3,4-dimethoxyphenyl)ethane-1,2-diol is an ethanediol that is ethane-1,2-diol in which a hydrogen attached to a carbon is replaced by a 3,4-dimethoxyphenyl group. It is an aromatic ether, a primary alcohol, a secondary alcohol and an ethanediol.
18637352	0.05089847 1.2530487 1.2633282 -2.6247563 -2.1630268 -3.4030728 -0.032599464 0.809171 -0.35784778 1.048624 1.5933049 -2.343597 -0.6624764 -0.62172407 -1.0095785 -0.93144846 -0.9018133 -0.7825632 -2.2513723 1.1066706 -3.078279 -2.4932075 -1.9724247 -2.2387733 -0.97297853 0.3621011 0.9094736 1.443315 -0.5123765 -1.9260362 -0.07266803 -2.8175743 -0.8397962 1.4704037 2.4489899 1.0787491 -0.92759764 1.7787488 -0.40943485 2.4205415 -1.093879 -0.8070479 0.16355371 -0.62737024 -1.4299287 0.16381331 0.23102213 1.2295904 -0.9102193 2.6062255 2.6826544 -0.005569935 0.981004 1.1973068 1.2646251 -0.17235467 0.98865545 0.27690393 -0.8016112 -0.5571034 -0.26513815 -1.5839912 0.9793885 1.7334698 -1.0332559 1.1119118 1.9515245 0.52572596 0.3597262 -0.010305941 0.14401692 2.0917869 -1.9559667 -1.1783756 -1.9867778 -1.1116519 -1.7339613 0.775503 -0.56576574 1.1278812 -1.5023278 -1.0361673 -1.0416781 0.8848227 1.2128035 -1.3418941 0.1936652 1.8398619 1.920272 0.4315241 -0.4199897 0.03737186 -1.0742906 0.4684037 -0.83046055 1.5350796 0.31024396 0.81231546 -1.379329 -0.18343563 1.1960559 -0.61125714 -1.5445367 -0.9693368 -1.0837941 -0.6639639 -1.0248069 0.11993636 -0.36570206 0.7151059 -0.77507746 -1.4477756 -1.0630319 -0.3119741 1.7290134 -0.84502816 0.47193027 0.73211294 1.2533553 1.5033096 1.6599174 0.031243958 -1.7232183 -0.42742074 -0.019210592 -1.5744629 2.7382302 2.7102568 -0.20346823 -0.22054003 2.3787127 0.17096403 -2.3220446 1.4654193 2.0942082 0.8498397 0.40286702 0.24752595 4.249788 0.048031718 -1.3912679 0.116148286 -0.048097193 1.7804258 2.9585607 -2.9135947 -0.5002285 1.731082 -0.6075352 0.5431129 -0.21824145 0.062817946 -2.892376 0.04723856 0.6642091 -0.5193935 2.2390308 1.1630809 1.9659578 -0.36189502 -2.2810466 0.4193818 -0.16963297 -2.3630476 0.08943821 -2.1203856 2.8929355 0.956463 -1.984317 1.1771386 0.16166894 2.1421936 0.40817878 0.3683598 -0.8390085 -1.0479857 2.5113423 2.9933665 -1.3698955 -3.1203017 1.2820594 -0.08908268 -1.8400141 1.0884416 0.71757233 -0.48265678 -0.6667084 0.92636204 0.7753982 1.8613876 2.1677063 2.9955895 0.094301865 -0.2610597 -1.2193995 0.0026791394 1.4886816 1.0862541 0.11673474 -0.33095783 -1.4281044 -0.012628915 1.2820055 2.6733496 -0.41464663 -0.76362896 1.1088268 0.19330698 0.86579007 1.6510953 -0.26216894 -0.89763623 -0.84919935 -0.20168437 0.3404817 0.66110545 -1.53914 -0.34460023 1.3272628 -0.022952754 -0.26972824 0.60492444 -1.3779659 1.6091299 -2.9126325 -0.47053584 -0.6331803 1.0689849 -1.6911018 0.9257693 0.6512455 1.5048465 -1.297157 -0.7691104 1.3502055 -0.5471374 1.5294335 -0.39197236 -0.9329983 -0.21353997 0.35038897 0.21620384 0.06399588 -0.5614644 1.5609355 -0.58461905 -0.7294362 0.5306163 -1.1391435 -0.12165317 1.924564 1.1287048 -0.54429936 0.67509377 -0.05551964 -0.79836565 1.0351317 -1.6708976 0.23894906 0.46425816 0.32297942 -1.2722665 0.5798512 0.18775135 0.19320604 1.0580859 0.6677023 0.48883322 1.6125975 -1.230677 0.02156952 -0.287371 0.93679655 1.6853824 2.5190792 0.8558345 1.2778654 -0.7315511 -0.758663 -0.7783889 -1.5613134 0.24469456 -0.9287012 -0.10262027 2.4488864 -0.614038 -0.09930462 -0.21798533 1.5695642 0.32833534 3.5313165 0.3774604 2.0931246 -2.231862 -0.8188449 -3.0743344 -1.3045489 -0.5586907 1.8414503 1.0746044	(S)-3-hydroxyisobutyrate is the hydroxy fatty acid anion that is formed by loss of a proton from the carboxy group of (S)-3-hydroxyisobutyric acid. It is a conjugate base of a (S)-3-hydroxyisobutyric acid. It is an enantiomer of a (R)-3-hydroxyisobutyrate.
25137883	-2.629713 11.665136 -4.7576923 -2.5896277 3.2545018 -7.0470314 -12.058785 6.6683893 -4.2734704 3.353027 6.8559856 -7.8867216 1.6517375 16.122272 5.455066 -6.3510833 3.2735462 3.90376 -14.791635 5.303898 -6.942566 -0.11425385 -0.14563477 -8.114903 -1.6610321 -2.4955463 -3.1972957 6.2526994 -1.7671384 -5.3562694 -2.7983043 1.8096008 5.7554584 5.239955 1.874373 5.757002 4.6812797 3.196088 3.1628134 -4.246186 0.9920691 3.3458762 -0.9769602 -7.077598 -3.475507 -2.496428 12.1779585 -4.273253 0.62678814 1.9552525 8.366807 -0.6068841 4.044878 7.4814053 -4.2778845 -2.900752 -4.3356133 -10.284416 -9.977893 0.22321291 -2.2863486 2.7063575 -0.061605316 2.810282 -4.3992453 1.7855513 -5.286682 3.0007062 -4.630915 5.7672925 -0.629105 3.491121 -6.714049 -2.6431208 -3.6404724 -0.22415902 -5.8489614 10.849607 10.051905 12.724604 3.967908 -6.754901 4.64892 1.8422813 -7.4538293 1.4725003 3.7970963 -2.488546 6.8502035 -3.850175 -4.229439 -12.2463045 -0.66712296 0.20180826 1.6751211 2.5008736 -2.9242103 -1.0902376 -8.637865 1.6262922 -6.2604156 -6.0125523 -8.449525 -3.6746812 8.428711 -0.35444474 4.477316 -3.7560394 0.7078886 1.824158 -3.5273664 -7.337407 -9.04258 -6.546383 13.73576 -7.914009 8.564843 1.5980465 2.9892364 11.438742 5.794041 -3.0136478 -13.776393 -2.7884653 16.416275 -6.9163866 10.986885 5.6243677 1.8130347 4.094439 9.125096 0.17070606 -14.390295 1.5992105 15.01582 5.423197 -5.1207986 -11.489744 1.8396277 11.543662 -5.6415095 -3.833675 -0.14039871 11.11259 12.754431 -3.9156218 -3.2451222 2.302133 -12.762008 3.3956516 16.280565 -5.418236 -24.113977 2.8241203 -3.622197 -2.9497852 7.6039886 -0.15554208 0.12654506 -16.287592 2.6007752 -1.2657872 -10.050884 -4.0437016 7.88427 -6.741484 14.198115 4.3959517 -1.3790023 -4.070333 -2.9354722 -7.939788 10.976257 -4.6159444 7.8366303 -5.6843023 4.3795066 -3.6946974 -4.2123184 2.3766015 11.81707 -3.7461014 -3.237126 -3.4911122 9.092379 -4.1849427 -11.358961 6.9571924 -2.5972993 -4.690336 16.101374 -3.7526734 -4.474073 -5.3543525 -8.938209 -4.0157104 3.3336139 -3.800004 -3.1777067 -3.1641471 6.988289 -16.327156 3.6967545 4.1301227 0.6790127 6.894606 0.675931 -4.1188154 13.992867 2.8258698 -1.4801483 17.03706 6.0741267 9.128828 11.63327 6.221098 -0.6992598 6.8507633 -5.0326204 -3.6274385 3.0595767 -22.809986 -7.473633 -7.982042 -13.19511 -0.77579784 12.650989 -9.8445 6.734787 -7.847297 -1.1428899 12.762442 4.4829836 -4.8938394 -3.9571848 0.8588112 -1.0610791 0.8384203 7.4697537 0.26606014 4.066645 -12.899584 -7.6803045 -0.8037801 -1.0119307 -4.0867023 7.7133784 1.2124746 -4.519068 4.138282 4.9465847 6.5021906 8.572142 -0.91953295 -6.001829 1.3907254 6.0195174 -9.252318 3.119105 -12.125861 -1.9863099 -4.8914356 -14.531145 9.336564 -11.742833 0.021811485 -6.479514 2.1090236 2.1803882 7.7899146 4.0840416 0.7195067 3.1265402 13.979416 17.115946 -8.100024 8.507146 6.3041587 -0.5459971 -3.8159108 -7.6015687 -14.14128 -5.4546227 10.762437 4.5959883 -4.944764 7.016176 -1.5773183 6.5778975 -4.965141 0.27115107 2.0893595 9.811677 -4.360683 2.684092 -3.8846254 1.8627163 3.525209 -0.33596098 3.9947102	Subphthalocyanine is a cyclic tripyrrole derivative that consists of three isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of subphthalocyanines. It is a conjugate acid of a subphthalocyaninate(2-).
11205153	-0.42006126 4.2339244 -5.113605 -4.0712357 -1.6880754 -6.259063 -5.3623247 2.9179754 0.44492853 1.0505931 7.037989 -7.810117 0.054731697 10.36268 1.6642417 -5.1060205 4.3229413 0.25153095 -10.092665 6.9889526 -3.7479334 -1.5159625 -0.44419935 -4.3354254 -3.168873 -3.8024635 0.99669313 5.876532 -4.6575727 -4.735672 0.744835 -0.41319177 2.1580396 9.629829 1.7368512 6.1600537 1.5384614 1.9545918 0.4255026 -0.18215863 0.17059472 4.201 -0.940471 -2.073553 -4.1144476 -2.1817772 7.2608447 -5.986526 0.69677293 1.4789239 5.383861 0.4300164 4.324916 5.193179 -0.66177875 1.8316996 -1.2126513 -3.9734204 -5.2720585 -4.851742 1.816237 -2.3560011 0.2516999 4.186281 -5.9421983 0.5048883 1.8229451 4.3736997 0.26033676 4.123507 2.126281 1.1676569 -5.7627587 -1.0735381 -4.101264 -2.40331 -9.44901 5.896827 9.851077 11.184072 -0.97768354 -5.757983 -1.0376999 6.224081 0.44384068 -1.0499494 -2.5704007 1.4021939 10.439594 -3.5179396 -6.9701686 -2.703563 0.03631331 4.261105 -1.9369072 4.259626 5.9651065 -1.5148896 -1.2464648 2.4175115 -0.79447544 -5.862499 -7.200614 -0.7883146 1.9636035 0.46355247 0.36925215 -6.053483 -1.3509672 5.4231772 -5.4042187 -1.8740783 -5.9480677 -3.6854947 4.2783313 -0.89973253 2.7862363 3.7853239 -0.14741914 6.3686285 5.239343 -4.9670925 -3.6937013 -1.3831704 6.05711 -6.011702 12.564466 1.5809666 -0.44927523 6.621533 6.2684426 -0.5135754 -9.225427 7.6211486 8.309952 -0.71870947 2.7143202 -0.81106275 4.951106 8.831466 -3.631022 -2.3262634 -3.0926044 0.63546246 9.704123 -6.0363417 -5.6822267 7.3828626 -6.26935 -0.22273333 6.464917 -3.5276048 -6.7683578 1.78545 -1.4926922 -1.7934048 4.1436143 1.8660665 3.8334305 -6.8670297 -4.7676973 -1.0126182 -10.132144 -0.050756663 4.180623 -8.354767 11.517458 6.7074227 -6.198666 -3.1900754 2.6700146 1.4411316 8.742274 1.2718762 2.2127354 -2.2338052 6.3575454 6.3499165 -2.5593672 -0.6918865 5.6758823 1.6418445 -1.9739219 -1.8212576 4.0118413 -0.8183565 -5.7368035 5.837253 0.40844497 0.9224292 9.106955 -0.057284907 3.7278075 -2.2280257 -1.6286447 -3.6740217 2.0998797 -2.949737 -0.10800354 -0.09085971 0.5506707 -6.999079 2.6301794 5.178929 -0.5917885 4.715319 2.2641857 -0.36505854 7.2906547 5.1420302 -0.9949792 4.2060843 2.6442482 5.6654716 4.0929556 4.361684 -1.2282231 3.625088 -3.385091 0.10137136 2.0547626 -7.3296156 -7.03988 -1.4169011 -6.444318 -2.0289164 5.751354 -3.0066214 0.6327185 -2.7376924 2.4049754 9.151529 -2.0362387 -2.7225544 0.44890174 3.1906576 -0.34253076 0.30935675 -0.195398 0.7783303 1.7327578 -5.251421 -4.129385 -0.6339934 -2.0692728 -0.7692524 7.3702602 1.066433 -4.320856 0.14131074 2.8646271 4.8068004 6.4247675 -1.673837 -6.77087 1.0442328 2.571174 -2.1486466 3.121012 -5.65525 0.40679228 -4.171328 -4.571193 3.5730295 -2.3040583 -1.5471183 -1.4742057 4.8619757 0.97864425 3.987302 3.2314072 -3.3591425 4.457697 8.376055 8.16852 -6.590935 1.8247977 2.5039206 -0.45255333 -1.1307456 -8.990003 -2.0154965 -6.087687 6.2244315 5.6925693 -2.8046167 5.5367575 -0.036107436 2.1280787 -2.4063253 6.684694 -2.4568996 7.934143 -5.893092 0.37035966 -7.411511 -1.7917888 4.969152 2.0663927 3.8466167	Thiencarbazone-methyl is an N-sulfonylurea in which the sulfur atom is attached to a 4-(methoxycarbonyl)-2-methylthiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl group. It is a herbicide used for the selective control of grasses and broadleaf weeds primarily in corn. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor, a herbicide and an agrochemical. It is a member of thiophenes, a methyl ester, a member of triazoles, a N-sulfonylurea and an ether. It derives from a thiencarbazone.
14540513	-3.8665967 4.064966 -3.8658674 -0.8437049 -0.5156876 -4.490126 -3.2127953 1.6472144 -1.7190266 3.4977982 2.0102375 -7.2135944 1.1527345 4.765797 1.1706473 -1.4897645 1.0433693 2.0645542 -9.679712 -0.14144766 -2.9107108 -4.020529 -2.744668 -7.963992 -2.4626582 0.8588953 0.29186553 8.3087845 -4.3192472 -3.688599 -1.108431 -1.9389299 3.1020298 2.2201233 3.4462788 3.5118322 -1.7140989 0.41157556 -1.1153562 -0.7344806 1.8183128 1.8007236 -1.6598201 -4.3761787 -4.0252857 -3.7131226 3.248779 2.839171 1.7269267 5.4457264 3.825928 -2.22097 3.7408938 4.75137 0.627575 -2.0737312 -2.023684 -2.5958478 -2.3881717 -1.9110968 -1.2064043 1.284333 -0.553874 4.6655784 -2.866108 0.06439909 3.9059894 1.2477028 2.2071831 0.24875274 1.0709852 4.136546 -4.906995 -0.45633984 0.14751232 -2.5757978 -7.083761 7.144726 4.970567 2.7954981 1.146282 -4.534671 1.1344271 3.2268963 0.16940594 0.63858306 3.5820284 -1.2487471 7.4795094 -3.5216777 -0.9192444 -4.27923 2.5154955 1.096236 -1.0072016 2.3050628 2.7885678 -0.27088296 -2.4363828 -1.5797236 -1.1316776 -2.756713 -8.093937 -2.6937888 6.376795 2.0621715 1.5861465 -3.6320431 1.5281215 8.084706 -3.8922484 -4.0281506 -7.493227 -2.6861665 6.029885 -3.8464248 2.2750878 1.3080633 3.1670804 7.2754383 3.51896 -0.5451543 -4.960432 -1.6886597 7.6955004 -10.39111 9.829005 5.6912074 -0.015201323 6.6495934 6.238592 -3.5754664 -6.7467213 5.6980853 9.478822 3.1144845 0.96290225 -0.6463138 7.643077 6.960842 -3.8501153 -2.231314 -0.21376038 6.6882257 10.425142 -8.033221 -1.5155526 4.0466933 -7.940528 1.4939716 3.631779 -1.2466822 -13.742665 1.6443403 1.1595656 -0.9988103 9.214275 4.2085776 7.146512 -7.419384 -5.7585115 1.9408681 -7.9833136 -3.830647 4.59513 -2.7690833 8.860679 6.6364946 -5.2990837 -3.842385 0.52916795 5.4506445 5.217406 -2.8728936 -0.7922622 -5.3761287 5.687751 6.660657 -5.0605683 0.47773874 1.4335234 -0.5693777 -6.103134 -4.088548 5.7202888 -2.90148 -2.213594 3.5054624 2.640115 -1.6581284 5.9888544 3.788553 2.515779 -1.3807303 -2.7900732 2.4338956 2.7763462 1.4105285 0.00028210692 1.0407332 -0.532899 -6.7526407 3.6140063 6.1122084 0.9691483 1.0238857 -0.02544269 -4.623883 1.3077415 1.6004 -0.3721888 4.3572598 3.258409 -2.7730236 5.76144 3.0473306 0.41275233 1.4159237 -0.13352118 -2.2119355 4.181882 -6.57874 -6.398382 -0.21650565 -9.405687 -1.0229414 2.8019192 -1.7595682 -0.6704235 -1.9971495 0.028298676 6.016239 0.85599583 -3.150401 -1.2849106 -0.8360437 2.7348123 -0.8891106 -0.823365 -2.0361495 2.0592475 -2.8888543 -1.4048731 -0.8497288 -0.3798257 -2.587804 2.0620017 -0.37405086 -1.5436645 3.8038158 5.3847227 4.084351 -0.40497658 1.0034432 -4.0276113 1.151899 4.551871 -7.327494 -1.3458265 -3.9926684 -2.8910916 -7.1833687 -7.1077504 0.8397974 -5.6886625 1.0878938 0.6533642 3.0820372 3.102715 1.9507964 0.24011903 -3.1323404 -0.87013364 6.3357396 7.552616 -2.0309513 1.96278 2.9169385 0.8907011 -2.3784633 -10.783876 -3.4689436 -6.807691 3.2743871 6.7187505 -4.5853558 0.062437925 0.8650675 10.150558 1.7218198 1.6652659 -1.7829866 9.375272 -0.15635756 1.6337895 -4.7071514 3.2452235 -0.26694646 0.69501084 3.702292	3-(hydroxymethyl)-6-[4-(3-methylbut-2-enyloxy)benzyl]piperazine-2,5-dione is a piperazinone that is piperazine-2,5-dione substituted by a hydroxymethyl group at position 3 and a benzyl group at position 6 which in turn is substituted by a prenyloxy group at position 4. It has been isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. It is a piperazinone, an aromatic ether, a primary alcohol and a cyclic ketone.
13712	0.022766143 4.5858603 -0.98740387 0.41651893 0.37406838 -7.6205235 -1.8182715 3.4781182 4.9721527 1.1983197 1.6666472 -4.3311777 -1.7572292 8.0429125 0.393436 -0.626963 2.8455696 0.040261522 -11.259346 5.3178334 -3.5343773 -4.732887 -5.0902147 -2.8620284 -2.9273434 -1.117214 -0.63491637 4.5090404 -0.8477423 -4.3602443 -0.07341613 -1.0540015 2.594998 3.2924056 6.2125473 1.4604872 0.61104584 2.783332 -1.0736868 -1.732591 -2.2838786 2.3760567 1.601423 -0.611831 -3.0006866 -0.15111382 1.457849 2.1787047 0.56474113 3.7971723 4.4813237 -2.1162312 2.4511352 2.1499045 1.8608795 -2.120528 -2.072832 -1.8757865 -2.8224242 -0.6643089 0.23944733 -0.19450782 1.152186 2.9442184 -2.8101065 -0.2745433 0.20954764 3.3794801 1.119014 -2.2087493 1.1111844 2.2924328 -2.9433107 1.5833557 -0.79802006 -2.2465432 -5.48841 5.604685 2.2803507 2.5474985 -1.916216 -5.1690516 1.7218047 2.518786 -0.94738543 -1.5222989 4.951739 1.548835 4.3715477 -4.1134377 -0.36666209 -1.3980732 1.0412143 1.3272998 -1.9820223 0.03316486 1.5691161 -0.24603988 -1.5049572 -1.7510626 -0.62619615 -0.06393081 -6.7830687 -1.2430193 5.466746 0.85981107 1.1101158 -1.3106648 -0.6280731 4.8620744 -3.4798875 -1.985575 0.6404258 -1.5799639 6.7925186 -3.213058 0.25409502 0.17639083 4.8586473 3.9371154 4.320502 -0.7930178 -8.09539 -2.6574602 4.935219 -6.4602766 7.5192623 3.7342875 -0.8338846 4.937688 2.180508 1.4068502 -7.4501953 6.10336 10.30951 1.7111223 3.9097445 0.4495775 5.2131686 7.7632446 0.0241628 -1.0925652 2.6493177 3.3379428 9.889797 -1.0145111 -3.0725443 7.7801204 -5.1185913 0.61881936 5.334139 1.0228624 -9.300556 -0.66764855 -0.69876516 1.5786841 7.818268 3.6905925 5.3167353 -3.793347 -4.932232 -1.0609802 -8.335671 -2.128987 0.77897114 -4.1358347 12.022223 3.348916 -4.9127784 -2.0264127 1.6950276 0.83480453 4.9508276 -2.9088993 0.5958185 -1.4908805 5.707491 2.9185505 1.0706311 3.5463111 -1.0416906 0.19409758 -3.2469583 0.002996333 3.2638755 -3.4065194 -0.9683882 -2.21247 0.67576617 -2.4007864 6.0893025 1.0248629 0.7948282 -0.15196344 -2.2247033 4.4757686 1.2898856 -1.5969126 -1.223762 0.7460727 0.59779966 -3.232046 2.543915 4.2378426 3.5600448 1.9328494 1.0973066 -3.976143 2.3255746 2.8566341 2.9069378 1.5131822 -1.8092315 2.110336 0.25449395 3.2749133 0.4990582 1.3521653 -0.7446802 -3.6342974 -1.0873353 -6.4382095 -2.6529262 1.0291164 -3.9741607 -4.1404934 -2.849738 -1.6687062 1.2111813 -3.021178 1.0727831 2.2668676 1.6759415 2.4129782 -3.253312 -0.8892725 4.2494574 0.66990745 -2.4909368 -2.707567 0.5641748 -4.830405 -3.9919257 -0.0038619041 2.156926 -0.46027568 2.5545363 -1.438048 -2.0056148 -0.48356244 4.894084 3.4455714 -0.12189397 0.6149705 0.66562283 3.4087617 0.888151 -6.8322906 -3.0828178 -0.25160754 -2.6212347 -1.9231105 -2.7451723 1.7612724 -2.7055805 -2.593603 1.2319924 0.37546554 1.7674092 0.33855882 1.9049429 0.6263148 0.6373318 0.821975 7.054622 3.3640633 2.5131526 -2.2221708 -0.28225246 0.6797289 -1.2475765 -3.8640282 -1.4212799 1.2841973 3.116898 -5.167817 -3.0881193 -2.585447 4.8068256 1.2358962 -0.37206978 -2.3140907 9.5846615 -2.2873433 0.3824513 -5.109887 -0.5032635 -1.3201841 1.2092457 2.5353365	2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside having uracil as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil.
9687	3.1713302 12.254008 -1.5948988 -3.3182607 2.8753145 -11.570723 -10.405619 7.5950284 4.0998693 5.8820314 9.005592 -10.259476 -2.3338716 10.11305 3.6806319 -6.23779 4.048232 -0.11795399 -18.637503 5.834757 -8.779154 -8.111131 -14.471013 -5.6812396 -7.786437 2.8641715 -1.1330353 7.43119 0.41731882 -10.220376 4.938618 -3.4298713 3.4094822 8.412318 13.252067 -0.47157294 2.0967903 9.678646 3.2149873 -3.2383103 -7.641958 -0.13541004 0.5190861 -1.1739556 -9.642727 -2.2981105 4.0842953 0.7478245 -1.9478365 7.7817063 11.16492 -3.3630638 7.94391 8.677215 7.571374 -2.1584244 -0.936175 -1.3467813 -6.3733897 -3.176703 2.6304092 -7.9456654 3.1053154 9.89564 -4.374061 -0.53125834 4.1190033 2.465466 2.8880177 -0.32346204 0.28646672 -0.9385114 -7.74534 1.0610002 -1.7137157 2.4870224 -8.73584 6.3748364 4.1742153 3.6778786 -5.956693 -6.038081 2.8925948 8.860252 -1.8512332 -1.4752579 6.2277536 0.51666504 8.02769 -7.7059684 -0.15058269 -0.9957688 2.5282469 -0.75412405 -5.125539 -1.4636399 5.692949 -2.9730327 0.52052695 -2.0680974 3.6199288 0.9979235 -11.387037 -0.7798646 4.8292065 2.7054703 3.8092804 -0.9117748 -0.07656315 8.555563 -6.1884828 0.77459925 -2.9603353 -3.5826573 10.1717005 -3.6231616 -1.7674872 3.9365664 14.125096 9.362346 10.22586 -0.6711752 -11.974371 -2.9719954 10.70549 -12.964976 18.243528 7.278315 -2.3358533 8.970343 3.1333578 2.5970492 -11.536524 11.108494 18.359121 2.0269957 4.831911 -1.3912963 14.604252 12.240898 4.107358 -3.7887142 5.5673413 9.408628 10.463472 -6.5729804 -4.105919 13.950518 -14.820251 -0.8728144 6.4506474 1.020648 -13.504185 0.81517833 -0.6812231 -1.1851346 11.809736 9.149869 11.406119 -6.3609223 -11.077446 -1.032289 -11.775832 -4.3711166 5.3626947 -8.536169 18.990074 7.58384 -9.14892 -1.6000352 2.730352 1.6773733 7.2571626 -4.0888305 0.14032951 -1.4016163 7.6529303 2.7331207 -0.9308359 0.6263532 -1.7502052 0.51883703 -3.8548067 -0.2964676 8.340213 -0.4127345 -1.6983737 -2.614703 2.1614833 -2.4251742 10.542116 1.6168212 -3.0726063 0.42896163 -3.7124705 0.8039356 -0.6817206 -1.8506485 3.314193 -0.44921786 1.2920641 -3.071649 3.890428 11.338548 2.7338707 0.47513866 3.906397 -4.510778 5.4306226 6.1038413 1.2717426 1.0509799 1.4930954 1.0596159 0.6085311 8.250366 0.68021274 1.6294968 2.2467034 -3.637932 0.22019854 -10.807652 -7.882037 3.5372689 -8.122503 -3.2464623 -2.6201546 -4.673913 0.3401848 -2.505536 -1.3519351 2.6295323 -0.35440943 -0.46075672 1.4627688 3.1012866 8.103924 1.2701412 -4.4484773 -2.759172 2.557128 -7.9656396 -6.809273 -0.7482563 4.939335 -1.9436618 5.8974247 -3.9021587 -6.469458 -3.8672538 11.333411 4.6256332 4.2261624 2.339314 1.5341591 4.455647 4.830538 -11.2239895 -6.6857877 -5.9159045 -3.1241553 -4.947875 -2.4497097 1.749735 -0.8360326 -2.8419282 -0.43529147 1.076322 6.9919553 0.25062972 0.7887646 0.17680249 6.7907615 3.7166855 14.699944 1.4183173 4.047066 -0.53725576 -0.692464 3.3365517 -3.1068168 -3.7793632 -0.24579887 3.007371 6.8104715 -5.7735 -5.3118734 -8.945662 5.1026616 -2.1939912 8.555608 -0.07253745 12.239153 -4.8640227 3.0643108 -10.829919 1.0031501 -1.5541676 2.1358457 2.7126238	Bucladesine is a 3',5'-cyclic purine nucleotide that is the 2'-butanoate ester and 6-N-butanoyl derivative of 3',5'-cyclic AMP. It has a role as an agonist, a vasodilator agent and a cardiotonic drug. It is a butyrate ester, a 3',5'-cyclic purine nucleotide and a member of butanamides. It derives from a 3',5'-cyclic AMP.
11966189	4.5889726 22.298473 2.3565674 -5.659004 7.7824774 -26.791716 -5.9176865 15.337436 4.859663 13.232303 15.280507 -14.368462 -1.7890537 12.39967 7.0975966 -7.75017 9.394058 -1.8286555 -34.197887 16.800802 -20.934118 -17.301296 -18.60185 -16.565239 -15.063189 5.0352902 3.9952178 17.151543 -5.9595785 -14.015197 -1.0252435 0.92564195 5.3879576 16.203627 16.427292 8.206886 7.6839848 16.730732 0.34019306 1.0903041 -13.769625 4.114843 -3.974587 -9.3482065 -17.920563 -1.5147015 10.3547735 -2.1556375 -2.1454358 9.771702 21.168732 -0.56122375 11.967731 10.728132 15.7152 -4.0470405 1.3707569 -3.8469336 -9.921046 -12.418073 4.7858024 -9.606472 11.037424 14.022864 -6.3716607 -0.0744244 5.321116 1.5881996 4.215202 5.9912615 0.3330122 9.301652 -19.783085 8.795327 -1.3752362 1.6589437 -18.307041 10.074365 8.073401 8.094766 -5.161857 -10.645668 -0.7446909 6.8765454 1.2061582 -3.9937465 12.13356 5.528979 17.210848 -9.733716 -6.484106 -6.4407697 6.4855566 4.333225 -5.4167476 -0.38111848 14.571327 -3.476636 1.6054014 2.1090775 8.040599 6.4734244 -12.270122 -2.6879964 1.8340663 -2.049683 1.3060046 -1.3270543 6.6440926 20.929243 -17.491697 -6.4472747 -10.848062 -3.2872453 15.279639 -5.4451947 -1.2172823 2.4106407 11.6321335 13.598759 15.610481 -3.2792585 -26.308756 -1.1220027 12.790788 -20.29905 28.875435 15.107357 -3.8848438 19.546988 13.630671 2.7045105 -20.46763 19.173563 28.405087 2.6826084 5.662777 -2.1389074 24.07451 18.156317 -1.466935 -5.2299304 4.968241 17.12061 29.024902 -23.05783 -6.9406323 24.44366 -24.864618 5.4244733 19.427902 -2.6629183 -25.676489 4.6619554 -8.016129 5.0807786 21.301294 18.920126 21.326162 -15.149547 -12.251989 -0.6746056 -22.313097 -9.266836 8.785767 -12.86216 33.551903 10.187916 -15.971548 -4.5748315 5.4763665 7.8502574 16.33746 -6.8814025 4.513642 -8.128496 23.815096 7.9782586 -2.349702 -1.3008577 5.650618 -2.4322076 -7.950935 -2.8507466 16.889454 1.6006314 -4.861238 -3.855877 1.6235203 -2.4923897 18.916328 7.570745 3.2989938 -6.223247 -7.176791 5.7171125 4.116108 -4.712436 -4.3315215 -2.264661 -6.1588144 -13.524979 11.7094555 16.104118 1.996498 5.3026094 2.4196901 -4.5926437 14.372143 14.739984 4.4436703 8.476002 0.50137615 5.894805 4.3437557 13.111848 -6.5455685 10.092792 9.767723 -2.4506488 -1.5212792 -13.024674 -10.728121 5.9434 -16.350039 -10.247532 -2.6749244 1.508753 3.8200727 -4.5811615 0.71088237 16.861343 -5.3520503 -5.7519326 -2.2397897 2.7735822 14.232106 -2.285734 -1.7545501 -5.664075 6.63568 -1.0662152 -4.0285845 -2.7835655 10.445438 -4.415657 3.6102948 -7.709012 -5.683985 -1.5172455 14.493484 11.352945 7.878625 -0.47161946 -5.679147 8.63531 4.718712 -21.039745 -3.217015 -4.8079658 -5.322911 -8.990442 -6.4050684 0.2833411 1.7855866 -5.4042287 7.6914387 3.8041656 7.412843 -4.577949 2.0533848 6.1985483 13.318384 0.08564001 26.54894 1.7739968 -2.0500271 -10.400903 -1.2801251 2.882344 -0.36941046 -8.668664 -8.998039 3.9041715 11.788618 -11.848144 1.2181381 -6.8953547 9.075773 -6.649861 13.745371 -4.1556563 17.122496 -6.6119924 2.8593626 -18.397278 -2.110079 8.724079 6.880473 8.662049	3-fluorobenzoyl-CoA is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-fluorobenzoic acid. It derives from a benzoyl-CoA and a 3-fluorobenzoic acid.
9878326	-2.851369 0.89990073 -2.5410714 -2.1346753 -0.18057495 -5.9679775 -4.4267664 3.4882052 0.91067415 0.9854687 6.5060244 -7.866055 0.710701 11.105331 7.2252827 -1.1442869 6.3177133 -0.4022359 -12.07333 3.4989915 -3.7042603 -6.08268 1.741062 -3.983172 2.950495 -0.48070136 -1.1801075 7.4337792 -3.510215 -3.046957 -1.0568545 -1.9001143 4.493592 4.356555 0.6196163 3.688748 0.28840947 1.350391 1.7041699 -1.321826 -0.8296132 0.874831 -1.129721 -7.2821527 2.502363 -0.64214915 8.39534 -3.8245554 2.4529305 6.949728 4.9994507 -0.8985232 2.480477 4.387287 -1.6385989 2.2310488 -7.140139 -4.126967 -3.1420937 -1.3039848 -2.568621 -2.2733493 -1.2735443 0.06725207 -1.9160349 -1.6716729 1.3164561 3.8454585 -1.2664343 3.7216423 3.8501425 -1.3194172 -0.73789734 -0.10714075 -3.4857402 -4.189009 -5.882428 9.26257 8.246992 7.3964467 1.1897302 -3.6034217 0.1317902 -0.03304811 0.4898892 -0.25861514 -0.8808621 -2.4050155 8.160052 -4.0520024 -1.7642174 -5.2522798 -1.2137117 -0.29646537 1.4804136 1.5718508 1.7595241 1.8200457 -4.878815 0.80980456 -1.7822329 -7.571726 -6.678491 -0.6307014 4.5508814 0.783586 0.15737924 -4.5575695 2.7600088 -3.1602595 -5.0736704 -0.32198605 -1.1665487 -0.40944904 7.163952 -3.6276221 0.47267804 -2.9630053 2.9950666 7.6567755 3.9386296 0.11469561 -4.691728 -3.6186216 6.9767284 -5.8131394 4.3193173 5.1108904 -4.2733736 2.1904178 1.955937 1.9116699 -6.969933 -1.1273817 9.899279 5.1535544 -1.4873688 -3.658636 3.2526126 9.189849 -3.4556973 -3.4075296 -2.901657 5.192428 8.768169 -4.5195456 -1.2332436 0.18575704 -6.297942 -0.82358354 7.3726726 -2.5469697 -14.164128 2.114006 -3.5754104 2.1971834 5.1135263 0.9894216 -1.7010494 -7.3945723 -1.9608533 0.5802354 -1.6150635 -3.3471272 8.430461 -3.65135 8.80298 3.8929949 -1.9926293 -5.063426 -0.84663785 1.8341792 5.48498 -2.159785 1.3302599 -1.0678484 3.4571743 1.0517976 -2.9699554 3.4306614 4.608786 -1.6881752 -8.230783 -2.6799326 3.2247746 -2.2907002 -5.773094 3.5873919 -0.7285361 2.570894 5.5002046 -0.7117193 0.15337041 1.001972 -6.4020033 -1.4992657 2.5851693 -2.850015 -2.5365613 -2.7791436 2.0610943 -7.725966 2.08329 2.987067 -2.6406152 0.20172626 -0.37564096 -2.938269 4.7690015 2.414118 -1.8691025 6.0536985 -0.6652851 0.3375401 3.3026552 0.69392145 -0.51229763 4.8512154 -2.4706979 -2.9599023 0.8523335 -7.7319484 -5.0679464 -2.783233 -4.4252295 -1.8554864 6.791613 -3.0037525 1.9690567 -6.232795 4.570402 8.973388 2.5714304 -1.8138361 -3.9995148 -0.4149888 -1.8397906 1.6736386 1.8400468 -3.1538143 0.74640095 -5.792191 -5.135475 0.103248484 1.8810852 -0.8851548 3.9063332 0.34641093 -2.6869955 1.2134782 1.9331838 5.3325906 3.5850453 0.22337669 -4.0052013 -0.7314014 2.6565933 -4.729767 1.6409087 -6.494293 0.6993135 -4.950648 -4.607693 5.334781 -7.5040526 1.0383325 -0.90121245 0.51569885 0.9020531 5.4681044 4.248428 -3.4043093 -0.11506045 10.61112 8.032563 -2.1493838 4.9251857 5.5357876 2.5319226 -1.7789614 -8.32272 -5.981221 -4.5767546 6.171335 5.9790583 -5.663555 2.3123693 -0.2559077 7.0675416 1.9107574 0.5497465 0.57817996 6.289063 -1.7615755 1.5385633 -4.137781 2.1175954 -2.256653 2.0344882 2.258407	Nor-toralactone is a naphtho-gamma-pyrone that is 1H-benzo[g]isochromen-1-one substituted by a methyl group at position 3 and hydroxy groups at positions 7, 9 and 10. It has a role as a fungal metabolite. It is a heptaketide, a member of phenols, a lactone and a naphtho-alpha-pyrone.
91825661	1.1656039 5.1765127 -3.6707451 0.13569607 5.1299534 -3.2409935 -4.611485 4.6442637 -4.538254 1.5994717 3.1290796 -8.247539 -1.6368842 -2.6533144 -4.7831054 0.32605046 -1.8271077 2.072515 -11.4496 2.0389307 -5.5440497 -2.6559854 -4.8560557 -7.8250484 -2.0780427 7.4461985 -5.286651 4.5632834 -0.9255215 -5.390141 0.9589369 -2.6421072 3.9537277 7.8051043 6.519853 0.567721 -6.686989 7.8839197 2.2979767 3.007408 -2.8233645 -7.7399416 -2.4079432 -0.14881998 -10.305186 0.59410393 -2.768556 2.9400232 -3.183541 4.467985 0.19529986 0.41629714 2.5663278 4.036723 2.289637 -2.2249975 3.707508 -1.8335903 -1.1973839 -6.983285 -3.061946 -2.5542986 8.311427 10.225874 0.07402863 2.3100493 0.59781593 3.7723784 -1.4843177 1.2775121 1.4184974e-05 2.883595 -6.8069897 1.9296792 -2.0788636 0.120548 0.10820234 5.9451427 4.1707973 5.916277 -7.4567184 -1.9356171 -1.8508904 10.673303 1.5013188 -2.7983418 3.9476082 2.3658717 12.923017 -3.5015454 -0.10446902 2.4045215 -1.078203 -0.07472617 -5.0402784 -0.0011220947 1.0858487 -4.017958 3.5226588 8.400216 7.019074 5.2086363 -3.7916265 -0.008133657 -1.6059521 0.9926037 5.7823057 2.2658951 1.5688679 8.838668 -4.9012914 3.7531316 -5.171356 -2.1219497 3.0488925 -3.2761056 0.31580204 0.95348436 4.5300756 7.130001 4.5801835 1.6664057 -10.648745 1.694844 -0.805112 -8.272869 7.4785695 7.523732 1.101491 6.0989566 9.303429 -7.487392 -2.7198284 6.946115 7.796118 -3.039787 3.2032466 1.9908502 11.560766 0.64909124 -1.9604656 2.3818815 3.559729 4.919769 6.9063873 -9.294881 -10.3485155 15.31207 -10.434387 1.6307855 4.2781143 2.3909826 -0.7479581 2.125782 -6.254239 5.8701687 11.8737545 7.6734204 6.7330985 -1.3783394 -4.23842 -0.62996197 -8.8189335 -3.5109704 4.783124 -4.017264 10.116785 6.552812 -1.2393831 3.404776 0.7735226 2.6505833 0.97958326 -2.55573 1.6338805 -3.1908946 10.221631 1.0182989 -11.464455 -10.911523 0.73472035 0.34055877 -2.918624 -5.0043383 9.845325 7.0200415 -0.5616785 -0.99571455 5.4218574 4.1939764 9.600986 10.16312 -1.8554137 -2.498846 -3.3673403 3.7129266 -0.24144813 4.377886 5.1344876 -1.1105961 -4.121475 -4.325469 5.823683 3.2890267 3.2273607 -4.7890434 -1.2110176 0.4193377 -1.3069419 0.9619972 -5.017966 3.7138357 5.542379 -5.6279683 3.9878762 1.6563425 -6.1097064 -1.7587404 2.4086144 1.9917889 1.8768554 -2.0731301 -0.804521 3.9957201 -14.492638 -2.742484 -6.7852125 -6.6569414 -2.4138145 4.9315 -1.194848 4.2275724 -4.8383117 -0.7037934 2.3736653 6.6102614 8.932607 2.3212795 -0.097098604 2.219841 -1.1613315 -4.414469 1.2094653 4.627101 0.16640401 -1.7752557 4.971458 -1.2089428 -3.4442017 2.9423003 5.367351 -1.3678555 1.1776361 5.1542263 1.0729392 -0.6626094 3.8946848 -11.448988 -1.4008651 -4.1382546 1.2140617 -3.1165035 -1.5647327 -1.5581155 7.661845 -3.7439137 5.3337984 -3.2101874 7.5968904 -0.781424 -6.544645 2.0024295 3.6085708 0.49147594 4.9011765 4.1961994 -1.7283794 -2.5685282 1.4251888 -2.0021596 -0.7222227 -8.91041 -2.763724 -3.2538939 8.515975 -1.9690722 0.18875436 2.746407 0.16835716 0.20336324 8.104279 -0.8510382 4.576328 -2.055042 5.0986776 -6.668683 3.7443213 2.4171586 0.9215399 3.0692348	Triplatin(4+) is a platinum coordination entity that is the cationic portion of triplatin tetranitrate. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic cation.
91828260	4.685023 7.427939 -3.5012057 -3.752369 -2.739382 -6.1641173 -8.540216 0.20291471 -3.6082802 2.5358253 5.4992814 -3.9266443 1.2684815 7.911778 1.0612372 -0.57973075 5.481783 0.7710813 -6.3105927 6.190674 -5.2366753 -1.8472767 -3.6908338 -5.7959685 -3.2696488 -2.0154636 -0.31267467 9.618732 -0.8737696 -2.9322283 0.1052892 0.26956084 1.9677787 4.936837 2.8948717 1.5118511 3.3791704 2.8517096 -0.4275617 -1.210767 -4.491939 2.9172537 5.860415 -2.9631891 -0.5014982 -2.8392518 7.239884 -5.877602 -1.3730336 1.170727 7.281684 -0.8989065 2.6166117 1.9480618 -2.0251176 2.2116866 -0.6025617 -2.404918 -3.5298152 -0.69737685 0.04046507 -0.90321213 -1.6398942 5.686506 -2.5711434 3.5636666 -0.005461924 -0.82554996 0.7988039 1.909139 -0.3349601 6.4444294 -2.589044 -2.0529568 -0.92917657 -4.1276464 -5.473487 7.884336 9.164302 7.045296 -0.58889884 -3.560679 -0.41951212 4.5547123 1.0874233 -6.486838 2.0274081 -3.2293828 13.964206 -3.302313 -1.9349494 -7.1314607 -3.197956 3.0208097 -2.3765666 4.4746866 0.009972185 -2.0811512 -5.5772705 0.45121223 2.0921905 -9.070344 -7.1568775 -3.6938264 2.375022 2.6659074 -4.2745843 -5.764999 -2.1952617 5.1488924 -3.123158 -3.2183967 -1.3451084 -0.26382804 6.472118 -5.604926 1.0868752 3.077697 2.5297747 6.462732 1.3746482 -1.9324882 -3.8665178 -1.0834997 7.535628 -9.959334 10.082753 6.355751 -0.036495738 4.765653 6.442069 0.38541916 -12.848289 3.6240895 10.284825 3.3150518 1.0161325 -1.4578414 3.2781215 5.864309 -4.7617693 0.9834644 -0.035353452 4.8046765 5.8233147 -8.102561 -3.724852 4.2801356 -5.0262423 2.7173886 2.2970743 -3.8629513 -8.32372 2.2085857 0.5793828 -2.4926338 4.873136 1.4552128 1.6506817 -7.054778 -3.598105 0.06255524 -6.459789 -4.1131744 -1.9960856 -6.1732397 9.81057 3.7742043 -2.2230196 -1.7416537 -3.366417 0.07575664 6.6531157 0.9272422 1.7314632 -3.560198 2.3189573 3.8758636 -5.9522552 0.59823704 6.3413177 2.758506 -6.257303 -2.1470225 5.0724974 -0.22381318 -6.5697665 3.458874 -1.3139092 2.4076016 10.07684 2.139863 3.3326652 -4.487931 -3.4825797 -3.2137985 5.608788 -0.576488 -0.68454736 1.4044106 4.4483566 -5.57456 3.6137073 3.3419921 1.9799585 3.5935156 0.50594556 -0.6233154 3.9638274 5.916992 -1.511077 4.612939 1.7681373 1.6038855 7.375669 3.0276442 -2.4609773 -0.98274237 -2.8915534 0.72970456 7.2065296 -6.1480002 -5.7404084 -3.7493696 -5.772262 -1.8524042 4.507271 -2.3352706 1.0499796 -0.34284118 3.465997 7.098035 4.2349315 -2.723717 1.4272406 3.9080763 -2.9124322 3.0860305 0.68548226 -1.439074 0.054139473 -6.5058675 -4.401046 2.5754206 -4.5774665 -2.8005915 4.4053516 4.7274847 -5.828441 0.39686382 2.6252086 6.418646 6.203051 -0.6751233 -5.0931716 1.4771812 4.9373107 -4.549806 3.7581217 -5.330016 -3.7769744 -0.9265374 -5.5140104 1.4290056 -9.727377 -2.421918 -2.5627868 -0.40529463 4.4931083 3.837327 1.1990278 -2.6709645 0.5211761 10.394091 10.687816 -7.63867 0.70123965 1.7111733 -4.583704 -4.444407 -10.952767 -6.205079 -6.4277368 5.141924 2.0567875 -5.2762 0.89142936 -1.4124044 4.1537247 0.55836666 3.8724823 0.91336757 8.867337 -3.263103 1.5397666 -9.182004 0.97145 -0.17235044 0.9311766 4.0980873	(R)-prasugrel(1+) is an organic cation resulting from the protonation of the amino group of (R)-prasugrel. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-prasugrel. It is an enantiomer of a (S)-prasugrel(1+).
439202	-0.9353643 2.1526096 -3.825045 -2.2024097 0.64505076 -4.577738 -2.265715 1.5840337 -2.4685316 2.9713697 1.1676941 -6.7264605 0.43714708 -2.2910063 -1.3874751 -2.4899614 -0.4521473 -1.8513747 -7.5182247 3.1333675 -2.3180885 -2.1015258 -1.8201036 -3.868767 -1.1722938 1.0684198 -0.4509335 2.656366 -3.5218592 -4.5764275 -0.9275847 0.24747221 0.8529748 3.8120956 2.2560983 1.2044778 -3.627908 3.1269095 1.1500517 3.2237606 -2.921337 1.2898396 -2.211744 0.011361152 -4.9963107 -0.7949012 -1.072713 -0.25692254 -2.5484881 2.7701192 1.8554271 0.17545585 0.41968578 0.98738277 2.4983332 -0.21293467 -1.018789 -0.6805773 -1.2461554 -2.6702547 0.5278469 -3.503481 3.076495 3.5324397 -2.6342337 3.4774032 2.1999161 1.3895576 -1.5359542 2.455762 2.7904963 2.6290987 -5.170755 -0.041827485 -2.6051626 -0.74257463 -2.2904577 1.0173905 0.5559779 5.3760695 -3.7818484 -2.7218103 -3.0398357 3.4574986 1.3220875 -2.2011218 0.03048639 2.852334 3.7011113 0.3859678 -2.0508902 0.57613564 -1.4679495 2.413552 -0.7940959 -0.35606822 0.047313914 -3.2325182 -0.4217547 1.3143504 3.0705805 1.770623 -2.404811 -1.6958582 0.33939043 -1.6775216 1.4051716 -0.38188586 -0.96414226 2.235233 -2.0925565 0.06598726 -3.9155483 0.95504624 2.3793187 -1.5406501 3.040009 1.3802983 0.92353195 3.2852454 1.0805775 -0.76396656 -2.9691498 -0.01361139 -0.16915113 -2.8363419 5.048408 5.080854 -0.020430207 0.5299777 5.448768 -0.5907208 -1.2826083 3.9912128 1.9698541 -1.6632581 -1.8807498 0.9507642 6.15864 -0.50321144 -1.1951168 -0.5976198 0.3364837 1.2722121 5.8908014 -4.393461 -2.7034388 4.646105 -4.1837177 1.1715466 2.0692914 -0.15014957 -0.80337507 0.45698494 0.6749521 2.3629239 4.2554975 3.4285142 3.5283136 -0.6758305 -4.405053 -1.1146822 -1.4559878 -1.8769861 1.8515227 -3.2906582 6.8762493 2.6313784 -1.576904 -0.5798105 -0.68236613 2.5920854 2.1710026 0.23302928 0.12428831 -1.6636541 6.418618 3.4247103 -3.7275288 -6.579848 2.0155728 -1.4151767 -3.1405742 -1.8655229 3.241849 2.8497443 -1.7944895 -1.5726497 3.5142012 2.190128 5.4050093 3.7516236 1.1163086 -1.2930577 -3.3902345 1.8322463 1.3431141 1.6090709 1.8172497 -1.4038734 -4.6611037 -2.6328988 0.6436856 1.6761744 0.9339535 -1.1092275 1.6440321 0.96638376 2.4782321 2.115174 -0.591346 1.1172198 0.16360658 -1.3140607 1.6226734 2.2452579 -2.411326 0.4918931 3.1350367 0.112152174 -0.82588303 -0.69488996 -1.9415472 2.0817037 -6.8698225 1.1990722 -2.8322155 -1.6121888 -3.89775 2.7581372 -0.48088503 2.4328494 -3.2191536 -1.3819766 0.161358 2.5113647 3.337407 -1.1892271 -0.61047584 -1.3498315 2.0169866 0.31341767 0.6682801 0.4067901 -0.6211128 -2.8233087 0.62652826 -1.77176 -0.27252376 1.8028207 2.9296544 0.21899669 -1.2016389 2.8144803 -0.6855565 3.3361158 2.2659938 -4.8903823 1.0127157 -0.14424291 0.5611236 -3.2403364 -0.9686028 -1.9200336 2.5609002 -0.06278256 1.6454008 3.6131926 2.1131248 -0.5460728 -4.388444 -0.18389294 2.3498285 1.9421529 2.6039238 -0.6097744 -0.31562817 -1.0214123 -0.2851032 -1.0242517 -2.4954023 -3.3111513 -0.23425044 -1.1475801 3.7936864 -2.542867 1.9364531 0.08661621 1.1451297 -1.0095989 4.106274 -2.610175 1.7270111 -1.476979 0.48282784 -3.8886604 1.2325017 2.1749558 2.5399728 3.0918117	L-canavanine is a non-proteinogenic L-alpha-amino acid that is L-homoserine substituted at oxygen with a guanidino (carbamimidamido) group. Although structurally related to L-arginine, it is non-proteinogenic. It has a role as a phytogenic insecticide and a plant metabolite. It derives from a L-homoserine. It is a conjugate base of a L-canavanine(1+). It is a tautomer of a L-canavanine zwitterion.
5283573	3.46851 6.5431867 3.9954169 -13.4844055 3.9208572 -8.380812 -4.385388 9.84015 -9.955271 5.1024966 9.280177 -15.034711 0.92003 -6.430414 -3.7448757 -6.8670826 -4.012391 7.9547715 -14.838432 -1.1814039 -10.72865 -7.3458633 -0.044276506 -22.153229 -3.1386604 13.622381 1.7758795 11.629164 -9.468949 -9.565773 2.7955017 -9.091364 -1.689581 10.047882 10.446208 10.146291 -9.670335 23.476372 -4.456252 12.8631115 -4.5022044 -16.203615 -0.8458235 -3.2990432 -16.354527 -0.7043557 -5.0321956 6.8057437 -1.244495 12.745298 11.368217 6.503233 9.695459 9.257873 8.393532 -11.823429 4.6551414 -1.2935972 0.9636381 -5.2538314 -3.3360388 -18.380444 4.536709 20.787931 10.122975 1.1490661 -0.8923171 -2.3305295 3.6075146 -2.4869945 -1.6582608 -3.2701867 -7.4033833 9.777695 -4.358355 0.474226 -1.0886092 8.921377 1.4296094 1.9245638 -12.762733 -3.8509433 0.8678925 12.09956 4.6662455 -1.5096374 7.1103387 5.7713428 20.773489 -8.622457 4.683402 10.642209 8.026802 -1.6028154 2.8255029 -0.34178653 1.6928341 0.69532996 8.065193 13.427419 9.014214 8.742776 -8.530589 -1.5611273 -13.381239 7.6479125 1.8701533 5.078414 5.5266385 15.183379 -8.700377 8.931518 -12.791964 -3.1047816 3.3653345 -3.295182 -2.8430476 7.3603244 10.118312 16.23067 18.522665 7.6914897 -13.432777 -1.0076013 6.0653667 -22.336908 11.542971 18.192501 2.4066381 9.60131 19.16672 -10.113018 -6.7932525 8.334176 11.371054 -4.914767 6.953756 4.4845085 23.41857 -2.5647938 -11.792203 1.7799829 2.0936663 9.055121 19.055424 -24.851122 -8.569861 18.131794 -13.624962 2.945251 5.7491775 -0.12105356 -11.033645 5.795513 -9.282991 5.547889 10.539301 17.150337 24.388683 -1.0954936 -16.2739 2.6401157 -10.526245 -12.913613 12.755402 2.537553 11.023798 14.238785 -7.593935 12.777533 6.5019975 15.558466 -2.3418047 0.66378963 -5.0046277 -1.4408492 23.7731 10.993936 -22.55491 -24.128197 1.9556254 1.9704629 -8.136682 4.260151 12.766383 7.7704387 -2.3069746 0.9722422 9.696002 15.980104 4.552472 20.75782 -6.210368 -1.2963231 -1.0499055 2.4297867 0.7908323 12.229665 8.815784 2.120728 -10.678258 -1.980058 6.2204256 6.498779 3.0133805 -13.731772 0.81938815 1.3008735 -0.16302907 1.4710333 -6.039381 -1.9835159 8.8061495 -14.570774 -0.14268625 0.16888517 -13.370741 -2.611558 14.066127 -6.7476287 -5.651216 9.710924 -7.98841 8.294396 -29.7385 3.4059002 -8.504336 0.9748402 -12.173218 13.433374 -0.93174624 2.3162494 -10.701272 -7.219001 1.8324085 0.3537663 17.969717 2.1142633 -7.570733 2.9405408 -1.0015687 -6.1480165 6.1861043 -4.339867 7.630541 6.15403 4.2133684 -5.4117126 -7.182397 12.673026 10.444158 -1.2056948 -1.7882688 4.44468 2.3204298 -6.4147964 10.121944 -12.424009 -11.554871 -6.8856754 2.8462527 -9.977799 -0.9842639 -6.8509784 9.607137 -0.31140643 1.2316 -10.648109 14.067806 -5.9648404 -8.350497 -6.880241 1.2227504 3.5580556 2.5446167 18.011343 -7.736808 -7.393723 11.99344 -6.606856 -8.955176 -1.5700531 -4.126402 -3.5903277 16.064829 6.4457984 2.1862903 -0.028410554 11.642776 9.18856 14.934978 3.7155285 11.29033 -1.25922 5.2907424 -14.207766 8.762401 -0.6408763 7.9781346 9.178295	N-octodecanoylsphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It has a role as a mouse metabolite. It is a N-acylsphinganine and a N-stearoyl-sphingoid base. It derives from an octadecanoic acid.
76292	-1.6895393 4.076722 -2.308274 -0.41811448 0.6420351 -3.6928413 -4.0861335 3.073222 1.4381164 1.1412923 2.4581451 -6.2549076 0.4192443 7.275671 1.4325211 -1.4376372 1.5823518 1.0693786 -7.272532 2.5852652 -3.3678508 -0.4839104 -2.953912 -1.8448063 -2.3739598 -1.0343289 -1.6390387 2.607056 -0.72160286 -2.9976342 0.91535693 0.3966084 2.1665254 3.3347943 3.5470455 1.6644218 1.2723974 0.48233083 1.7559558 -1.5492787 0.6534964 0.8050817 -1.8572309 -1.5948193 -3.33392 0.018141858 3.1084807 -0.6862649 1.8657897 0.16118005 2.7989945 -1.3046532 1.4267284 2.5565422 -1.1147969 -2.053566 -0.2244513 -3.8974242 -4.163393 -3.1696582 -0.9727952 -0.122769944 1.4289002 1.0653678 -2.8773568 -0.58498704 -0.8384091 3.218414 -1.5783026 2.3321202 -0.07666218 0.4300007 -3.6650887 -2.3649049 -1.2503834 0.3910287 -2.6890867 2.6611958 4.031022 4.3868446 0.73127204 -2.0524936 1.0864059 3.8844652 -1.8808051 0.80380106 2.604394 -0.07032426 2.5125246 -4.0803494 -2.7759526 -1.7723719 0.5562941 -1.1460215 -1.4821551 2.1838222 0.09694946 -0.18173641 -1.5490887 -0.48233324 -1.5881411 -1.8174796 -3.4988503 0.50985515 2.6324408 -1.2584476 3.923041 -0.44836265 -1.2189593 2.3923712 -1.7073314 -1.9832909 -2.3251212 -2.9794993 6.017574 -2.5832427 2.5170584 1.40114 4.613258 3.8159513 2.458196 -1.7854862 -5.972299 0.48235446 3.8179026 -1.3885442 7.246632 2.4252737 0.25632882 3.3786817 3.6982536 0.7214352 -5.554471 2.0407574 7.489104 0.8555142 1.4231684 -1.565372 4.1419544 6.2722545 0.1494569 -2.1431484 0.6083797 4.4452415 4.4970236 -0.624544 -2.085385 3.893668 -5.4999814 0.055039626 4.076315 0.37881735 -9.638869 -0.425819 -1.9749362 -2.264319 4.03026 1.2876215 1.9205476 -4.8681626 0.60846096 0.291368 -5.741203 -1.795784 2.3970163 -6.163078 5.7091346 1.8225526 -0.17459269 -1.556686 -1.2682319 -1.9493666 5.351392 -2.002225 2.5402622 -1.3194798 0.06206201 -0.13026668 1.6122652 1.6325386 2.701058 -2.3133733 0.6980164 -2.7052553 5.176272 -3.3926404 -2.1786504 2.6502397 0.010809608 -1.1206162 7.9792085 -0.27157634 -0.84797466 -1.2568083 -2.7091033 0.5225389 -1.2011667 -3.6131587 -0.8259635 -1.4741054 3.84942 -4.5426617 1.5600287 0.651944 -0.29095674 3.6314783 2.1798196 -3.1283 5.1715355 2.238126 0.3723653 5.6775184 3.227417 6.043643 3.1859627 3.3703358 1.6858118 4.1333523 -3.0831609 -1.1311485 0.9107004 -10.014002 -2.5801117 -1.134863 -4.3730206 -1.3730775 2.4627826 -5.6411295 1.2906622 -3.9088397 -1.920358 3.4458358 -0.025176242 -1.5276737 0.367336 0.83986884 1.4017782 -0.34000078 3.1072972 0.22458287 0.87229824 -5.3722253 -3.6692235 -0.09661971 0.80289304 -1.2499783 2.3225093 0.96909094 -0.39138517 0.23794112 3.8210392 1.7791075 2.4708016 0.8992622 -2.5010672 1.6459553 1.7618345 -5.443228 0.8909005 -3.1641736 -0.7835721 -1.9540707 -4.1631904 3.1603365 -3.050377 0.652984 -0.3145324 2.152691 0.42984915 2.1426928 1.5362613 0.87341 1.2043911 3.2849243 5.4147253 -2.7126153 4.114901 0.23137565 -1.380599 -2.3335483 -1.0731533 -2.1197073 -1.644704 2.1159382 1.1579921 -2.8669174 0.48742753 -0.029889973 -0.08823341 -3.2848444 1.4921474 -0.3751597 3.3487284 -2.9670138 0.0031432956 -2.3069403 -0.26772892 1.9530746 -0.6648432 -0.20739846	2-amino-3-methyl-3,7-dihydro-6H-purin-6-one is a 3-methylguanine that is 3,7-dihydro-6H-purin-6-one substituted by an amino group at position 2 and a methyl group at position 3. It is a tautomer of a 2-amino-3-methyl-3,9-dihydro-6H-purin-6-one and a 2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one.
92421	4.3002214 5.5212703 -2.922396 -1.8648858 -3.99046 -4.4357977 -3.2035122 0.13723427 0.56680316 3.6853974 1.9898942 -1.5202017 0.8928901 4.085807 -2.4011154 -0.60972923 6.351217 0.74184906 -5.068083 4.393591 -2.0533884 -3.2852542 -3.918827 -3.5252414 -3.254562 -1.5239525 1.6334233 7.6731176 -2.3689568 -2.3820963 -0.18799174 0.7795336 0.5030037 4.3335857 4.938458 0.7004782 -0.53864396 3.0672898 -1.4214675 0.6044581 -2.1161723 3.0162437 4.0880976 -1.2576172 -1.1421514 -2.4071271 1.8107344 -1.8331211 -1.7273033 1.7965072 5.001095 -0.8555888 1.2421355 2.5555592 -0.09551372 2.4445286 0.47701994 -0.9027583 -1.9320793 -0.17442162 0.41464865 -1.3336892 -3.073316 4.954596 -1.6669178 1.1732553 1.2329143 3.0349126 1.7042267 1.1368423 0.6563521 4.091813 -2.714076 -1.112235 0.8441344 -3.8955367 -4.6751356 5.93762 3.8019676 3.9144318 -3.4181519 -3.1134293 -0.536775 4.073276 2.0786633 -3.7918124 -0.06617319 -1.7934093 7.8553195 -4.935186 0.77108663 -0.5444202 -1.4682691 3.4239256 -3.338449 1.9754003 0.06952665 -1.9746356 -0.9070311 -0.0793178 1.4118496 -5.6729646 -6.456457 -1.9735214 3.0789874 1.6910709 -3.3547757 -3.5781815 -4.132339 5.0524435 -2.248167 -1.1326689 -0.21215805 0.07818385 3.4033039 -3.3953693 0.3226642 0.7582375 3.448305 3.77469 1.8234264 -0.3658511 -2.5897734 -2.9788392 4.727226 -6.3238654 7.7349606 2.653897 -1.0871227 5.048164 5.5501723 0.7271128 -7.1851664 4.0079613 9.5178 2.4478161 3.4665 3.6342368 4.572287 7.2489614 -2.5760512 -0.49862728 -1.9789131 4.3833427 2.7229092 -3.7271752 -4.0694456 3.9659247 -2.0580606 1.7826357 0.18615168 -0.5078738 -5.173341 1.6092253 0.6921439 -2.0443878 5.0021043 2.4636517 2.4666963 -3.5219934 -7.285059 1.3032796 -4.5171475 -1.9820664 -2.912561 -4.4586177 7.5073013 3.6280284 -4.1155105 -1.7193053 -1.5509602 1.965714 2.7369611 0.4872716 -1.276542 -1.8259647 2.2714317 4.657319 -1.4268862 2.4765608 2.2517326 0.74105895 -4.8784394 -0.121592924 1.6612233 -1.5207522 -2.2541778 1.2334583 0.77312624 1.1745566 2.3744092 4.2415957 3.6406693 -2.0418334 -1.8267405 1.22912 4.7484317 0.6821979 0.5702285 2.1836622 -0.55298936 -3.2922094 1.5649583 4.991174 1.5595986 3.29188 1.3114951 -0.2754173 1.2633783 3.4465399 0.47955367 1.1368589 1.019369 -1.4783231 3.85327 2.3018708 -1.3108042 -3.4504008 0.11264671 1.0636085 1.6802684 -0.80068624 -2.748852 1.8255681 -4.0006638 -1.6905227 0.19074877 0.7295744 -1.7731022 -0.2692694 1.5301425 0.86618185 2.3750403 -2.2804863 -0.39096376 2.8935065 1.3102567 0.15077828 -0.17391436 -2.988093 -1.1228809 -3.4644315 -3.5094159 0.40528744 -2.1048195 -2.6517317 2.2791457 2.3497934 -0.94020545 -2.2937717 3.5730186 1.3501412 -0.20534174 -0.08704655 -1.2937294 1.1128507 4.806762 -4.301278 1.5814507 -0.35538965 -2.5730748 -2.2440143 -4.190399 -1.4008391 -4.6169977 -1.4507478 1.2511009 -0.4029677 2.9872978 0.20023769 0.39797527 -0.7902642 1.2557606 5.5455174 3.3676991 -0.8084706 -0.9597323 -2.1914504 -1.4956272 -3.3726716 -8.160933 -2.8708124 -2.589165 1.2010132 1.0688858 -4.557829 -2.117729 -1.7130475 6.180584 2.4222355 1.8515168 -1.5597444 7.492657 -0.29217994 -0.42024386 -6.956511 2.4553316 -2.062856 1.6218355 5.3589907	Trinexapac-ethyl is an ethyl ester resulting from the formal condensation of the carboxy group of trinexapac with ethanol. It has a role as a xenobiotic, an environmental contaminant, a plant growth regulator, an agrochemical, a pro-agent and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a beta-hydroxy ketone, an enol, an ethyl ester and a member of cyclopropanes. It derives from a trinexapac.
56927873	1.6266929 3.4150693 2.0665934 -6.3896794 0.90804255 -5.202948 -1.198951 4.87077 -3.9983974 3.1858914 3.2462587 -7.3922787 -1.1051174 -2.7792132 -1.950972 -3.713641 -2.1203272 3.0902965 -6.8278394 0.6909312 -6.1695848 -4.6307087 -1.1709299 -11.010726 -2.0655012 6.1942945 1.6794226 6.657495 -4.1296377 -4.707679 0.113527924 -5.063655 -1.1397904 4.9036026 5.605317 4.611719 -4.0937 11.441052 -2.7890317 6.848798 -3.2584164 -6.746866 -0.05474774 -0.49748874 -7.9351234 0.750366 -2.1148996 2.8350053 -0.7439818 6.196031 5.443766 3.0921416 4.662811 4.0578527 3.819642 -5.2120986 2.6068885 -0.5984695 0.37501308 -2.664395 -0.99794275 -8.421845 1.9621341 8.472425 4.2731724 0.043370217 0.37905318 -1.3703175 1.8934914 -1.8903595 0.5439993 -0.32808954 -3.7565227 4.4390545 -3.2116368 -0.055123784 -0.5997577 4.453918 0.6613546 1.2430166 -6.073398 -3.078351 -0.013157837 4.005332 2.4810023 -1.3757516 2.8919997 3.8068895 8.569169 -2.9895623 0.90804875 4.950251 3.1477735 -0.8541289 0.10503477 -0.3183431 0.2728472 -0.42478976 2.5871193 5.284863 4.7871304 3.512315 -4.7920227 -2.2503562 -6.450233 3.347281 0.19285257 2.5356736 2.8248103 6.655787 -4.454042 3.7344627 -6.4555717 -1.0641496 2.369525 -1.9049498 -0.40371013 2.8232257 4.2286515 7.517099 9.138151 3.025132 -6.9653006 -0.8919617 1.4104538 -9.433832 5.6708794 8.67728 -0.6145061 3.3637605 8.976848 -5.35782 -3.7530992 3.1018972 5.249585 -2.135975 3.1971073 1.6008908 12.155799 -1.4563308 -6.3416324 0.6756497 0.33156383 5.1539917 9.36707 -11.32089 -3.465213 8.326589 -5.427797 2.0076041 3.235716 -0.32703313 -5.7860003 1.8098493 -3.847736 3.4054317 6.414838 7.96357 10.897019 0.27552333 -8.327604 1.7343562 -4.07038 -6.4608817 5.528542 -0.50541914 5.867936 6.243992 -3.5186982 6.0369234 2.4577253 6.67917 0.009385087 0.21591619 -1.8907402 -0.7898383 10.377625 4.9665565 -8.850926 -11.421518 1.6325241 0.3012529 -4.7262087 1.3965346 5.0225306 2.9919705 -2.0501194 1.3515973 4.9032145 7.4315996 3.6263309 10.690804 -2.9800434 0.7706244 -2.090494 2.4059453 1.1711287 5.261057 3.577917 0.3536374 -6.2434587 -1.1233217 3.466042 4.487452 1.965564 -6.5780215 0.8147409 0.30470866 1.0324966 1.6314887 -2.0697684 -0.6668055 3.0100305 -6.6480627 -0.0779453 -1.7785999 -6.8234797 -1.6595854 6.5116296 -3.3675554 -2.4174774 4.2891455 -3.4059455 4.6057377 -14.475496 0.49818915 -3.4797325 1.708938 -5.35072 5.536513 -0.43489045 1.9139621 -4.661108 -3.2154572 1.5276288 -0.45894453 9.092892 0.18571489 -3.3809872 1.03717 0.34715825 -2.7657135 1.912932 -2.8898551 5.210387 2.5716195 0.9981219 -1.3583142 -3.794828 4.73441 6.252767 0.16493157 -1.1243252 2.9135993 0.23007149 -2.4910758 5.644552 -6.5625525 -5.08529 -2.813023 1.3176028 -5.6771107 0.8985195 -3.1241376 4.107459 0.8556443 1.3182142 -4.9811535 6.5833564 -2.9769359 -3.9948838 -1.9856801 1.7206905 2.838653 2.9063854 8.348248 -2.1889043 -4.4725256 3.8102784 -3.6284754 -4.848688 -1.064243 -2.0732083 -2.9363596 7.660195 1.4369341 1.0752925 -0.0511992 5.0112696 3.2593129 7.048632 2.0884082 5.069304 -1.3708831 1.6187195 -7.954939 3.5834415 -0.20626259 4.979897 4.8472314	3,16-dihydroxyhexadecanoate is a hydroxy fatty acid anion that is the conjugate base of 3,16-dihydroxyhexadecanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It derives from a hexadecanoate. It is a conjugate base of a 3,16-dihydroxyhexadecanoic acid.
86289331	-1.5721594 4.6126432 -1.8242025 -3.0895233 0.14910336 -7.3279824 -7.3920364 3.4595776 -2.3234215 2.140373 6.6635685 -7.690181 -0.1488625 9.81043 4.6276608 -2.554032 3.356765 0.65402436 -9.372345 4.172827 -4.564876 -3.7814896 -0.63950384 -5.6886063 0.7480794 -1.0509098 -1.9070792 6.782529 -2.9621553 -3.696686 -0.64447594 0.13670245 4.396656 2.3200715 0.3898404 4.2284937 0.41305467 2.3417647 0.29615697 -0.23858014 -0.7346858 2.8578978 0.63889986 -6.230869 2.5432003 -3.4253557 7.9139705 -4.683969 -0.43129086 3.3005548 6.671943 -0.49927536 3.6934817 4.170719 -1.9287045 -0.0659506 -4.3469105 -6.7271543 -4.755813 0.20150547 -1.8428185 -0.54666275 -3.6257505 0.1758546 -1.0709887 1.8268498 0.7125072 1.3175681 -1.1560259 3.9272642 0.95542395 -0.23514253 -0.05444616 1.2954402 -2.34831 -3.0901423 -5.82145 8.513735 6.8966093 7.4951773 1.4301728 -5.2377977 1.1044166 -0.95241934 -0.021464556 -0.47865275 -0.06501639 -1.7719915 8.107049 -3.6004777 -2.504403 -7.0126467 -0.70644677 -0.40469044 2.014516 0.67848575 1.4676994 -0.36651647 -4.5648437 0.69336617 -3.7263136 -6.313806 -5.8173175 -2.8321795 5.162769 1.4715245 1.0988106 -6.412834 2.426489 0.57946277 -3.5671308 -2.769178 -4.1454835 -1.6765023 7.7984247 -3.7417183 2.88673 -0.57288367 2.2804315 6.178147 3.4033952 -1.4776227 -4.5023413 -1.1245677 7.911599 -6.350924 4.546433 5.485342 -1.7919478 1.1761022 4.566103 1.6855502 -6.0858145 1.7231852 8.168727 4.7658234 -2.0141032 -5.15138 0.394314 6.4659224 -2.3788247 -1.1476287 -2.0094671 4.635476 9.477528 -5.7786083 -0.7966189 0.9688842 -5.394479 0.76063997 9.46866 -3.9830081 -12.05172 1.9037237 -2.6047142 0.30534387 4.3422065 0.075084046 0.57143277 -7.9113193 -1.513843 -0.06888235 -2.656706 -3.073812 9.205953 -3.3860555 9.473403 4.346406 -3.4644613 -3.3885617 0.6552675 0.16546279 5.923717 -2.3221319 2.1495035 -3.0996773 4.012306 0.089421436 -4.0128527 1.4860783 6.1076064 -1.098944 -7.035466 -3.3674374 2.2271147 -0.9749391 -6.344596 3.6707296 -1.3074257 -0.60433406 5.7312927 -3.168898 0.2611348 0.047448635 -6.148293 -3.0795224 3.9814844 -1.2484462 -2.4203818 -1.4954739 0.4746245 -9.24496 0.849389 3.1813056 0.6378994 2.205225 -0.8374337 -1.347836 6.393724 2.3251147 -2.656509 6.967639 1.7653431 1.1552666 5.183661 1.7841653 -1.5777054 4.2804127 -1.5041063 -3.5928507 2.616466 -9.364325 -6.7989945 -3.838368 -5.67901 0.5558314 9.549197 -3.5307589 2.4923575 -4.9461617 1.9877927 9.364951 3.2325566 -3.0264194 -3.9679306 -1.1828618 -3.1864312 0.7200117 1.9349816 -1.4959798 0.8689122 -6.7228255 -5.0766163 0.41280735 0.007901486 -3.1836042 4.9883704 0.6663677 -4.385491 1.6494058 0.8727011 4.6109943 5.104613 -1.2148608 -4.552694 -0.35412994 3.15089 -4.2727194 1.5909911 -7.8173227 -1.2721858 -4.380373 -5.033037 6.1305985 -7.3928914 -0.36986002 -3.3848317 0.93819207 -0.34711495 5.1899877 3.4096572 -2.1029308 0.8001727 8.631877 11.364446 -2.9665027 4.7130218 4.982892 1.1672366 -0.33048698 -8.369606 -8.007591 -5.4373884 8.239367 3.7536116 -4.284552 3.8584008 -0.31268087 6.513679 1.2759944 1.0001657 2.3782861 7.7230163 -2.8253822 3.113535 -4.253373 1.4825401 0.39746028 0.9570446 5.847252	Formononetin(1-) is a flavonoid oxoanion that is the conjugate base of formononetin, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a formononetin.
5460839	0.15260722 1.4898701 -1.7133085 -0.417185 0.9103812 -1.078348 -1.680159 0.28824094 -1.277716 1.541092 1.3942115 -2.61259 -0.057346165 -1.054247 0.37945652 -2.4752915 -0.16702959 -1.3172541 -3.233968 0.95118994 0.02182214 -0.2244866 -0.41132072 -0.1829702 0.449469 0.39370483 -1.4323316 0.37343165 -0.42572784 -2.533209 -0.20501661 -0.07948676 0.35739157 1.4098465 1.2678219 -1.1893922 -1.7498266 0.6603741 1.5629282 0.3153755 -1.8759744 0.7252175 -1.0879753 -1.1284239 -1.6268872 0.27000213 -0.13409078 -0.5194154 -1.0283217 0.53828084 0.5406146 -0.57189375 0.5694351 0.4405557 0.20676036 0.56367356 -0.46604574 -1.4873216 -1.6244913 -1.2799147 0.9442081 -0.44127738 0.8032804 -0.12940314 -1.4110103 1.8503126 0.7753353 0.96090895 -1.8298038 1.2154645 1.0194584 0.84732985 -2.7724936 -0.8898634 -1.1866485 -0.25082108 -0.2346121 0.29097208 0.9209695 2.6049778 -0.46218133 -0.7758269 -2.752035 1.7200241 0.72501135 -0.6321181 -0.001821626 0.14336064 0.5329078 0.772792 -1.2311182 -0.54864 -1.1361055 0.46780723 -0.49660254 -0.251184 0.1427991 -0.9123827 -0.08639657 0.2779457 1.7581918 -0.58061385 -0.8682735 0.20277378 0.540429 -0.84411734 1.850238 -0.20780598 -0.06299035 0.12642354 -0.7044264 0.80295676 -0.6141921 0.5130585 2.340284 -0.21159276 1.9096144 -0.12262228 -0.2754403 1.4835765 0.49462536 -1.13339 -0.63937795 0.80954665 -0.7107105 -1.1504526 1.5672668 1.4390817 0.63099134 0.2708702 1.8092718 -0.8447094 -0.37491402 1.4463568 0.26150197 -0.16498238 -0.34855628 0.07280636 1.5036851 0.16742232 0.13452163 -0.6921401 0.20063795 -0.5132492 1.594237 -0.07269724 -0.916422 1.8088944 -1.6682197 0.17635497 1.0801467 -0.09776149 -0.5951558 -0.2634976 -0.63978547 0.47567934 1.4750955 0.45225304 0.099567324 -0.866321 -0.22336033 -0.92085445 -0.015064903 -0.30521545 1.394683 -1.3586313 2.7324848 1.2735852 -0.32172883 -0.24686374 -0.6906029 0.70554364 1.1473137 0.5065168 1.192178 -0.4829532 0.8152212 0.5796341 -0.625322 -1.6751474 0.14363272 -0.74179596 -1.0211798 -1.8383925 0.45187813 0.18912934 -1.6784968 0.18659538 1.2794783 0.49436367 2.80905 1.6329409 -0.45832282 0.45095024 -1.9056435 0.30155638 1.2685714 0.3566645 0.7943129 0.2886443 -0.70354 -2.122569 -0.011951119 0.7257675 -0.042599954 -0.6568349 0.53632426 0.9052156 0.54630226 1.6053329 -0.78296775 1.6674696 0.2560317 -0.29063532 1.42592 0.59761184 -0.15354955 1.3246444 0.47603852 0.8310524 0.83819187 -2.4118154 -0.6699072 -0.15053393 -1.4961053 0.4002722 -0.47027472 -2.8362598 -0.41358745 0.577977 0.07455291 1.3595976 -1.074645 0.5622923 0.0075104386 1.3847791 1.3713876 0.108623326 0.6156541 -0.41228926 1.5037655 0.09577048 -1.2195125 0.9635421 -1.4019883 -1.3693119 1.3620908 0.32592118 -0.027339071 0.015517354 0.7230605 -0.1897881 0.2614025 2.0222263 0.7445901 2.8489263 0.3280841 -1.6063576 0.67568386 -1.7915543 0.21214938 -0.5958602 -0.22591233 -0.19469287 1.213246 -0.0014199317 -0.13947795 2.0890722 0.9704505 0.9773977 -1.7025199 0.035883877 1.3494459 1.3436564 0.34914905 -1.07379 0.90411115 0.5196425 -0.03967485 -0.46632844 0.11488895 -2.0585477 -0.25743264 -0.48009822 1.0778656 -1.3035135 0.6983322 -0.34425628 -0.5330888 -1.3310422 1.4143697 -1.0029109 -0.10840188 -0.52945197 1.0784154 -1.3239156 0.8028181 0.96761906 0.548372 1.1596562	Guanidinium chloride is an organic chloride salt and a one-carbon compound. It has a role as a protein denaturant. It contains a guanidinium.
5993	-0.235558 6.291207 -3.4989147 0.9949164 -0.6431227 -4.0303664 -9.689877 -6.0895157 1.4632766 -0.056462176 5.2608323 -0.07759542 -1.5172193 1.3430698 0.26277557 5.1572576 6.784178 -1.490207 -14.131358 6.117154 -5.387395 -8.206877 -0.94276476 0.99131066 -5.611413 2.7734659 -3.8632255 7.154868 6.239978 -4.5095234 -4.8343215 -4.578394 6.816179 10.716048 4.944683 3.774818 0.19956142 3.7648745 1.3319727 -0.7503512 -6.6399155 -4.5371976 6.8042593 -5.8799124 -0.9752511 -4.366248 0.7721528 -6.736199 -5.002814 1.3160162 3.6649635 -2.0890048 10.213124 -0.17113197 7.4956822 11.989649 -7.517983 2.6797678 -6.093838 -0.8131511 6.0043435 -0.9826032 -0.18239217 9.688629 -1.9006919 -0.71430576 4.9187527 8.398387 -0.64856577 -0.119793475 -2.1447952 8.90304 -2.9825401 -2.547339 1.5156811 -1.6259481 4.673944 2.9677734 6.936604 6.9410143 2.4749758 -1.5456744 0.78852767 3.275668 -1.1986133 -7.2656655 2.467847 3.300492 7.557319 0.79013336 3.980904 -1.3459295 -0.48486277 1.992701 -5.063085 7.335761 -3.6517892 3.2264378 -6.2602334 -2.6662495 8.822609 -2.9236455 -7.6292 -1.4267731 5.746764 2.435222 -0.54111403 -0.47043425 -4.9971666 8.2237835 -3.3111038 -4.258496 3.767527 -5.150818 3.2756853 -1.6598048 0.9610093 1.1950808 -1.1906244 0.8218951 2.1341603 -7.693335 -6.184952 -2.726219 3.5246239 -3.828668 6.6626387 -0.18282016 -1.5040873 4.041518 0.83524 -3.3995168 -8.99425 10.321539 8.733871 4.952765 4.032305 0.10973363 5.574219 0.14228475 3.036829 0.19917713 1.5786046 -2.5881097 0.803994 -6.5315857 -6.840189 7.101845 -3.9753528 -2.69926 -1.3957322 -0.5873051 -2.3282902 -0.73703784 4.8036065 -0.14482453 10.408599 -0.9203394 -4.8472433 -0.096522875 -0.036477998 -0.5753772 -5.11537 -0.7931305 -7.1310396 -4.077052 14.940599 3.4353502 -10.625963 -2.4746845 -4.7731676 1.1484429 4.2316313 -4.2239556 3.098637 -8.033864 2.0219185 -4.2009606 -0.45514622 1.6865565 -0.9957026 4.707113 -5.481676 -3.5869634 4.694443 2.0749645 -10.343054 3.7181983 3.0124667 -1.4554819 9.968281 4.053139 0.14672843 -2.2957313 0.88327825 -0.29464215 8.69305 -7.3190126 -0.30946293 -0.71197957 3.5354116 -3.7394304 4.6903586 3.019761 4.2127614 1.2447937 0.72949255 -1.5672164 2.944951 0.2673378 -6.7539034 6.8090773 3.093514 -5.458087 6.130831 -0.5692306 -3.7759662 -1.8938178 -2.5553055 4.0148306 6.3842993 -11.469651 -0.8797555 1.6361291 0.4196764 -4.6435285 -1.0121342 -11.220275 7.2108006 0.24746466 5.9713326 3.496918 6.1494036 1.62128 0.7228732 3.8187544 4.4361157 0.20193791 -6.444545 2.575402 -3.4113035 -1.6993468 -1.2331693 8.505182 -8.407146 -5.8125677 4.002481 2.169353 -5.942302 -7.0864367 0.34180987 1.1073097 -1.5759888 0.16734606 -1.345877 -0.08544302 3.5380256 2.939053 2.856421 1.1338698 -1.6477793 4.503675 0.69603956 1.544652 -3.6321719 -7.662266 0.3770885 -1.040092 1.8549565 -1.7087804 1.5584482 -3.2498722 -0.41159716 5.8561115 10.716839 -6.2483916 0.51696765 6.220648 -5.125965 -1.8824633 -7.31693 -6.689297 -0.05339934 4.47303 -2.2696311 1.1799035 -6.1917887 -1.2277018 0.23991157 -1.5864326 1.624851 2.842651 3.4389577 -4.8353925 4.6510687 0.6550643 5.8402834 7.5984135 1.44504 -0.33181992	Chlordane is a cyclodiene organochlorine insecticide. It has a role as a GABA-gated chloride channel antagonist and a persistent organic pollutant. It derives from a hydride of an indene.
46173732	-1.5143955 12.222339 -0.9005763 1.464874 1.5241692 -19.97269 2.50542 6.8523455 13.21714 3.396691 3.69636 -6.809054 -5.7506185 12.7477865 2.5065148 -2.8650172 6.4570775 -3.183589 -25.245146 12.632404 -9.923935 -15.693015 -12.657079 -4.3002553 -9.56846 -0.057331815 0.053031676 9.319908 -1.5045272 -9.239845 0.47807205 -1.0407482 5.1361 9.122448 16.549156 3.3802316 1.037779 8.128068 -0.9757939 -2.8443866 -7.095896 8.097703 -2.1556413 -5.3316307 -9.09617 -1.1062315 3.414567 3.4079943 0.028386243 10.808251 13.751998 -3.8340313 8.307265 5.6515913 13.126849 -3.5751517 -4.8091063 0.6180826 -7.99342 -3.5307086 3.8925855 -4.142414 4.901761 7.884731 -7.445559 2.8696833 4.7011657 6.0889206 4.5407786 -3.751609 2.6511276 5.7679214 -15.05986 5.3762307 -0.30572528 -3.5632036 -17.55826 11.436005 3.435569 5.7836385 -8.013287 -9.700514 -0.8325255 3.103061 0.3945104 -3.4613004 11.484568 3.5716586 10.366907 -7.2564645 -3.362622 -1.4983263 3.7070622 4.3725743 -6.8209515 -0.27680522 11.287336 -0.7603165 3.033495 -3.1489456 7.271063 1.7354835 -15.374315 -2.055427 7.6382117 -0.2505151 1.4980898 -2.8021743 1.8175259 11.37131 -11.145213 -2.136615 -2.2933588 -1.3596239 15.157278 -5.4559565 -0.9669011 0.59677947 11.386233 7.7602715 9.991551 0.21920012 -18.359488 -3.931543 10.00257 -17.30671 21.56199 10.517278 -5.9007926 13.583968 5.176176 5.7014146 -16.893381 16.010807 25.462551 2.7296753 10.124398 0.2351417 17.090363 17.500937 -0.60864866 -3.6122017 0.8680201 7.909883 22.864063 -8.066235 -4.7201586 19.813644 -14.304929 0.47146356 11.874877 2.7830012 -21.387821 1.8888364 -1.1805673 4.109927 19.001362 10.737018 15.937067 -8.87488 -13.048458 1.6432866 -18.132006 -2.483771 5.5997195 -8.313703 27.824467 8.052634 -13.975759 -3.7765827 8.295857 10.210465 10.789604 -4.1258287 -2.2518363 -4.657558 16.686352 9.310353 2.869958 4.103855 -6.635967 0.29646447 -9.638518 -1.2847918 5.316824 -5.142368 0.17381363 -4.48946 2.702166 -5.182077 10.217874 6.155824 5.940439 1.0093172 -2.0244012 7.1098847 4.914796 -3.5214994 -4.4181004 0.92920655 -5.4359164 -8.190047 7.2080984 13.813363 7.0224624 5.229184 1.2252762 -3.775601 5.339051 8.729004 4.872409 -0.005094681 -3.9673429 1.933619 -2.516971 7.411481 -1.2191409 4.3657584 5.784778 -4.079569 -4.338011 -8.897765 -5.006817 5.903126 -6.3040113 -10.172775 -7.92857 -0.38778657 2.231926 -2.1407945 0.4502378 6.1294184 1.476824 2.051377 -5.6114893 -1.9192233 10.422816 -2.2207642 -8.5513115 -6.433874 0.5234249 -4.2677865 -5.115519 -3.583224 8.720387 -1.7827089 2.7476041 -5.445714 -1.8819538 -3.7218418 8.459245 5.507438 -0.9192361 4.8799753 1.6866809 9.434609 0.5968359 -15.125449 -4.786836 3.0029292 -5.7950673 -4.152032 -3.5418515 -0.54345983 0.20018989 -4.2460895 4.6431756 2.8672185 5.876272 -2.096727 3.28054 1.3324739 4.4968176 -2.4687703 14.9364605 10.208544 -0.10439016 -8.451967 3.0681796 5.2443404 -0.90234524 -7.20327 -3.535462 3.105525 7.7175775 -11.785701 -4.231956 -5.994701 10.235251 1.2462931 2.724584 -8.38831 17.075682 -5.7892437 2.1379285 -12.912363 -4.6041374 -1.5023948 4.7636127 6.530037	UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose is a UDP-amino sugar having 2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose as the amino sugar component. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of an UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose(2-).
122706245	2.063003 11.119212 2.4450557 -3.1734104 3.5481253 -16.288671 -5.220243 7.226646 7.0471582 5.219642 7.4549737 -11.386773 -3.5949779 8.227047 3.7868164 -2.7604098 0.7631494 -1.9505844 -18.838535 6.606936 -10.300388 -7.967068 -12.553291 -4.683678 -8.675497 1.4220418 -2.0256526 7.3568807 -0.0730366 -8.757638 2.762641 -0.19171041 1.5735824 5.0415936 12.759547 0.2622241 0.2592202 7.6463127 3.9260118 -2.2860312 -7.40501 0.7677245 -3.2977483 -2.9365363 -7.2508783 -0.3208514 3.334712 1.348967 0.11001468 6.3263493 10.747028 -3.1079698 5.790408 4.459604 8.642206 -3.274207 -0.253447 -2.542399 -5.954609 -4.9094586 0.5430877 -5.0222383 3.8491995 4.5348735 -5.736191 0.9649102 2.682932 2.126693 1.745087 1.33562 -0.32039505 2.4006562 -9.315228 1.316372 -2.2010336 0.9897854 -10.740483 7.3789454 2.2616503 6.1431093 -3.1953356 -4.8696346 0.33150664 5.4802165 0.034507588 -1.0523361 8.679271 3.720543 6.47778 -5.550753 -2.7310433 -2.8508184 1.5932053 -0.6611523 -4.8275323 0.22781527 6.1129794 -0.2614488 -0.40510374 -1.7973969 3.222247 1.2588849 -8.343199 0.31986558 3.184175 -2.2486124 3.585252 -2.205055 1.6508667 8.454196 -6.5390615 -1.529434 -3.4167957 -2.01864 11.674347 -1.9489112 0.0044050887 1.2849694 11.2463045 5.578865 10.543932 -1.7598819 -15.518817 -0.5874313 7.3387833 -11.460918 18.556591 7.716645 -1.9151077 7.5874553 4.398893 2.4365108 -10.404231 10.596255 15.667181 2.7339637 4.3487186 -2.0575995 12.827355 9.355319 0.69114685 -3.0142543 3.4249048 7.3478136 14.50568 -7.6500072 -2.7313058 14.295295 -12.148671 1.0920483 9.05018 1.4480263 -15.701539 -0.2770047 -1.3410593 2.5227935 11.543438 9.419074 10.80297 -5.3080096 -5.8527794 0.15054485 -11.11452 -5.164263 2.8237312 -9.3332815 20.033794 5.676447 -6.3105445 -0.4444955 3.1096284 2.2921548 8.617942 -5.187356 2.0195866 -2.7449877 7.582712 1.9191831 3.2669315 -0.776829 -1.1094774 0.8669807 -2.0610468 -4.388288 7.703265 -2.5978878 -2.025714 -1.9785196 0.62826556 -2.5100045 11.762877 4.2063093 -0.12500146 -1.6042273 -4.9957867 1.4803127 -1.8595687 -3.8257644 -0.812541 -0.6361923 -1.130378 -4.035036 5.753969 9.639033 3.1101146 2.7281718 2.177243 -4.5482965 7.133624 8.014765 1.8295661 1.3761425 -1.5458602 6.322546 -2.219591 8.478303 1.2922733 5.150671 4.1941023 -2.5173411 -0.6252469 -11.470761 -4.572992 2.3657026 -7.7615614 -6.8434076 -2.7244837 -4.0805874 1.9282396 -2.0729823 -0.49466828 7.365655 -1.3880051 -1.4304837 0.6974616 1.4677277 8.893381 -1.3317375 -1.8882701 -2.3839984 1.6826425 -4.3236294 -3.7043154 -1.933915 5.687621 -1.3301309 -0.15524572 -3.5145168 -2.779716 -2.646883 5.337375 4.9757957 3.359381 0.43073913 1.3103172 7.7641244 -1.49304 -13.3718 -2.6986063 -1.5174853 -3.257597 -3.030143 0.61462563 2.1471899 2.3176024 -1.774278 1.4348317 3.0488777 2.432316 0.27670848 0.48905933 3.9223711 5.6147614 -1.0747911 14.532322 1.5678611 4.108761 -5.715376 -0.8090901 2.3190386 2.340887 -5.2481875 -3.0535061 0.5138762 5.6775413 -7.3800235 -1.35721 -5.9146647 3.1665251 -4.149745 6.910514 0.02462162 8.300189 -6.0210195 1.5036306 -8.656705 -3.5172126 1.8403699 0.72574794 3.05521	D-alanyl-AMP zwitterion is a zwitterion resulting from the transfer of a proton from the phosphate to the amino group of D-alanyl-AMP; major species at pH 7.3. It is an enantiomer of a L-alanyl-AMP zwitterion. It is a tautomer of a D-alanyl-AMP.
53262333	8.693676 11.246002 4.1350665 -27.839813 7.4639196 -17.549448 -8.702661 23.209307 -22.156822 12.222854 16.948189 -39.674904 1.8143321 -10.569047 -9.024512 -13.060577 -11.961621 19.609653 -32.29911 -3.851526 -25.075338 -14.805324 -2.2894998 -53.19322 -10.139358 36.171513 2.3738 33.278824 -22.07862 -18.364317 6.286224 -18.356209 -4.256431 22.710644 25.847042 21.146404 -25.493937 53.76858 -14.559125 28.485744 -10.765506 -38.46653 -1.9025636 -6.504687 -38.349445 -3.617502 -12.129351 13.474746 -2.3500419 28.056915 25.591728 13.564326 20.444223 20.67589 19.517061 -28.840902 8.367802 -3.00988 4.413626 -11.489045 -9.679487 -44.95872 4.798462 50.971825 26.128843 0.7245891 -3.1500635 -3.018766 9.204653 -10.263175 -3.236331 -7.1013703 -16.409502 23.607746 -7.285169 0.9409853 -1.4757137 22.844862 4.386276 5.379956 -28.811749 -5.9271054 3.3533065 27.990475 9.684674 -5.3642874 17.059477 10.751558 49.666138 -21.993797 11.070455 24.510052 21.585052 -7.4253793 3.4632385 -0.9779254 1.0260699 0.34783277 17.540728 32.08247 21.607937 20.289993 -20.392738 -3.2446795 -30.900255 20.87283 3.4063776 10.991255 13.198481 36.96208 -17.898762 22.082897 -30.193842 -4.8436646 7.6254992 -7.676034 -3.8365939 15.628851 25.615768 39.398476 43.280926 19.89956 -31.918892 -0.4742613 12.117996 -53.900566 26.708818 41.79992 3.3486683 19.15068 47.13308 -27.879501 -15.004121 14.448181 24.624687 -12.366307 19.80399 14.092341 51.290085 -9.334513 -29.86354 5.1424394 3.225552 20.088713 40.395702 -55.698467 -20.599874 39.618244 -29.154278 5.407167 10.331898 -2.7011359 -25.533634 12.454407 -19.979261 13.248202 23.45105 39.530567 53.035408 1.399781 -34.491837 8.386911 -22.399626 -31.203226 25.744131 7.6030216 21.374973 35.61651 -14.782348 27.764101 11.493032 34.666798 -7.5453243 2.8087132 -12.002284 -5.6850414 50.64336 22.679028 -52.72137 -55.64216 5.2314053 6.254765 -17.579508 6.1540003 29.601757 18.586443 -6.021965 1.7018287 25.2159 39.574688 9.009194 48.292946 -14.727211 -5.067147 -2.615247 6.69286 -0.23404622 28.796158 21.57661 6.110702 -26.302921 -1.5121431 14.435083 12.856465 8.902213 -34.629505 3.3904 1.138786 0.43846786 1.226012 -12.763276 -6.3102207 19.483984 -35.107224 -0.6196866 -3.3334246 -29.845352 -4.941207 32.829502 -17.4423 -13.479416 17.72214 -19.137135 16.098888 -71.577065 6.644654 -21.775328 0.8612748 -28.394289 34.96099 -1.0364006 7.0941043 -23.568638 -15.105439 4.819562 -0.17982012 42.659325 3.4799347 -14.387029 5.908038 -7.6231394 -14.708795 13.254013 -8.781128 13.648813 15.466364 8.720251 -12.977776 -16.88449 26.155 23.52593 -4.630602 -5.6431975 14.046354 3.260362 -9.972054 21.252565 -30.380896 -28.719843 -12.646557 4.0526056 -20.640911 -2.074838 -15.247048 20.160995 0.8307433 3.4698143 -29.136473 30.249737 -12.498312 -21.280338 -18.669165 -0.15348658 7.490356 5.27334 40.13994 -16.386377 -18.586433 27.31859 -19.811699 -22.110119 -7.323008 -11.97234 -9.895598 35.20323 13.194439 2.1698768 -0.18293764 25.702847 22.57562 29.843739 8.773853 23.65492 -3.0316994 9.011719 -32.42453 23.047457 -4.192438 16.465048 21.884281	(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R,21R,22R)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.
5954	-3.1275256 4.0552297 -2.2003176 -1.6944764 1.6136265 -7.473069 -7.590925 4.044847 -5.1162443 3.0510583 5.294148 -5.2317452 0.90453434 6.88896 5.617772 -1.9308481 2.7644422 1.3202693 -8.046328 3.2799842 -5.3563004 -0.32454467 2.3666143 -5.213981 3.2569995 -0.85594296 -3.0521078 6.390696 -2.7472892 -4.0348387 -2.6550553 -2.2363262 3.8033361 1.6881292 -2.5770926 3.578763 2.770141 1.411306 0.47627276 0.8516161 -2.4929833 3.326118 2.5545733 -4.44606 -0.7155832 -1.9806737 9.419801 -4.1679015 -1.2360022 1.9065809 5.3406596 0.10171366 3.006062 2.4963703 -3.8836446 -1.7823873 -5.407912 -5.5313497 -5.5207257 0.77953464 -1.6648451 1.5760409 -1.3456029 -0.045856982 -2.3331583 1.7534018 -2.3182082 0.15688673 -2.058487 2.5200555 -0.1756087 2.9778275 -0.4020021 1.3245335 -2.0075758 -0.99521446 -2.9995558 6.3280396 5.6641417 7.3927584 3.8393168 -2.4404593 1.6027758 -1.8279026 -2.9356203 -0.2684244 1.5652112 -3.3453255 5.893344 -1.6203067 -1.1275948 -8.375925 -1.6398546 0.9436008 1.3593655 1.0559223 -1.2832127 0.30250314 -8.0057335 0.45088947 -6.012541 -3.4532452 -3.4591792 -1.7687397 3.1950226 0.18201987 1.4662683 -6.506509 2.8924441 -0.84431875 -2.4009445 -4.1703057 -4.297895 -2.0292268 7.8441234 -3.9308133 3.8534029 0.35435063 0.8400489 6.18518 0.6305905 -1.305769 -5.20671 -1.1010941 9.437366 -5.7776423 1.7253463 6.8786564 0.528325 0.1676307 4.8068914 1.5566841 -6.5491834 -1.1737845 6.0842395 4.0394 -4.330735 -7.7410164 -2.822528 5.3911185 -2.7875495 -0.47617948 -0.47424996 4.839928 9.440543 -3.6098516 -0.59578145 -0.38890824 -6.4580607 1.8938193 11.302542 -6.533465 -12.673719 2.204078 -2.5531688 0.33185568 1.647892 -1.8610563 -0.8672193 -8.824592 0.97197294 -2.0069861 -3.8376853 -2.8234582 6.1212626 -2.323326 8.02284 2.828353 -2.6854055 -4.8949814 -1.2941085 -3.3937416 5.7796097 -0.95074093 4.974074 -4.3586845 3.2402055 -2.1396663 -6.8027463 -0.17373523 9.819748 -0.49466836 -5.4078445 -1.2531337 4.1369815 1.0415943 -8.2432375 2.5532873 -4.394895 -0.036154598 8.834322 -4.621609 -1.2856655 -2.3842921 -6.512267 -3.108523 4.20502 0.14994979 -3.1724832 -2.2435958 2.6928513 -11.513643 2.2915869 2.107161 0.1689768 2.7351995 1.0091015 -2.5502589 7.553433 3.4426112 -1.3454134 8.1373205 0.75320315 2.3156226 5.764909 2.1091704 -2.6232178 3.3388503 -2.176888 -3.3220108 3.002856 -9.894308 -6.8809314 -6.390382 -6.705055 1.1720155 7.2107286 -1.722126 2.1596172 -4.0065885 2.8194442 10.508213 3.1613235 -2.3365874 -4.039989 -0.53067344 -3.1027617 1.4736726 3.3990648 -1.3947483 0.4484954 -5.7885227 -3.7536728 -0.009385111 -1.921085 -1.8629894 3.964814 0.37775344 -6.456046 3.0651212 2.0310028 6.302283 5.576459 -2.4542499 -5.460099 0.7650876 3.8046358 -3.0550008 1.1010485 -7.880305 -1.4235266 -2.3754299 -6.0916457 5.5054536 -7.2963715 -0.9579705 -4.0279884 0.5813496 0.60581076 6.082916 3.2597249 -2.7230608 1.6630956 9.448611 11.052056 -4.385919 3.824255 7.0120277 0.50084484 -1.0848103 -7.071026 -9.235367 -4.6001153 8.217437 2.999382 -3.420066 5.891639 -1.6948954 4.9402366 -0.70082515 1.4634358 1.9639883 5.8189144 -2.4296212 2.6365087 -2.871474 1.2437938 -0.007293284 0.80310607 3.6442833	Tetraphene is an angular ortho-fused polycyclic arene consisting of four fused benzene rings. It is an ortho-fused polycyclic arene and a member of tetraphenes.
5460093	-0.05627674 6.02213 -1.7330503 -2.8331087 2.014193 -0.4903454 -4.695068 5.1694174 -0.5260191 2.2693803 2.7222893 -5.639137 1.5500561 12.907288 2.8062046 -4.5558605 2.128542 0.96199226 -9.078727 2.9482064 -3.619928 -3.6335454 -3.629051 -4.788861 -2.005941 1.6382613 -0.67106414 6.2844276 -2.1172073 -5.016915 -0.07868379 -0.76422817 3.4885035 3.1456094 3.8378966 4.149749 1.8331699 3.8150284 -1.5375957 -1.7243457 -0.94977975 -0.2268084 2.1354163 -3.7276506 -4.93332 0.54859024 5.420385 -1.2105839 0.90777004 0.09682743 4.0931387 -2.64117 2.6233552 3.437118 -0.15502164 -3.2373483 -0.5591937 -5.2804713 -4.2153873 -1.4077462 -1.236857 -0.64484996 1.0185845 1.8123971 -1.7087443 2.3488119 -3.9502792 1.3093202 -2.0334692 0.520995 0.40326512 1.5814384 -3.5808475 -3.7045035 -1.847956 0.20934434 -4.356219 5.126581 5.014547 5.305669 1.2195204 -3.1166003 3.2957785 1.0177941 -3.4171934 2.4332871 3.323795 -0.49007028 5.57222 -3.0649195 -4.210792 -1.2728934 2.9569654 -0.95944184 -0.3212864 1.9091353 0.7169525 1.8472581 -3.802273 0.5800617 -1.6568351 -3.0306418 -5.283012 -1.171758 2.1119473 0.09712345 3.916147 -2.3878036 2.0766802 2.7096367 -1.6534148 -1.6627913 -5.3163314 -4.9997826 4.8481116 -1.8245804 5.3582807 0.18632087 1.2044145 7.505238 5.0317845 -1.3024654 -6.395259 -0.6008704 4.835383 -7.5518146 7.7501025 1.1480395 2.5298624 4.917895 6.484183 0.093937404 -7.331512 2.2758403 9.548759 3.3013394 1.1585197 -2.1223278 7.342099 8.531084 -2.6835442 0.7468784 0.8181868 3.9468572 7.3402843 -5.972461 -1.9956096 4.060301 -7.7884774 1.8573239 6.3133173 -1.877448 -13.33253 -0.122909114 -2.3935297 -1.2185521 5.190638 2.3040347 4.708122 -7.3202367 -1.6856208 1.4709233 -6.429286 -3.8069944 4.5866103 -3.7992375 7.2319994 3.8385527 -0.71364087 0.9864389 0.9455686 -0.30275974 5.504927 -1.6275238 1.6269038 -2.5445306 4.4422517 1.3717043 -1.6773678 -0.4680912 4.339585 -0.72040755 -2.5682063 -3.8514593 4.9665623 -3.2517395 -4.9737597 3.3851233 -0.90028954 -1.8772923 9.593194 3.3312812 -2.0590355 -1.3261119 -3.3509007 -1.6474719 -1.9312935 -1.98578 -0.7184196 -1.3408047 1.2551012 -7.5589757 2.8432038 3.5657952 0.2021217 3.172352 0.7837455 -3.7807257 6.50266 2.5338576 0.92104775 6.56727 3.2099197 2.9980075 2.5419564 1.2253897 -1.2502077 4.8321323 1.1064576 -3.4211335 0.6268461 -6.4847903 -6.096235 -0.70609367 -6.514142 -2.299954 3.3608923 -3.9754648 2.5909376 -5.7699947 -0.21610041 4.686666 0.7994453 -3.0438468 -0.8538705 -0.92574227 0.7135391 -0.39526966 2.0559685 0.8679239 1.5711406 -6.8901014 -4.685649 -1.5563165 2.0467982 -0.64084476 5.242286 0.41928267 -1.32742 1.6084473 2.5748405 4.437944 4.2435145 -0.23514557 -1.2865275 -0.5627843 3.3404348 -5.078701 -2.0121398 -6.9718175 -1.053105 -4.3564653 -6.4893703 3.0612988 -2.7132807 0.7321127 -0.005230218 1.3422183 -0.30051598 1.4052196 0.6507987 1.9999747 3.1057706 4.860408 5.8111057 -1.8345675 2.9408414 2.090713 0.3395567 -1.6042979 -2.7970924 -4.3936634 -4.440814 2.84505 4.6170774 -3.7008061 2.2672446 -0.34007645 3.4158938 -0.14785695 1.4367293 1.9697821 5.3089366 -2.693418 2.1085944 -4.640361 -0.043430313 3.0100133 1.2192054 3.3310053	1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium is a pyridinium ion having methyl and 2-hydroxyethyl groups at positions 2 and 3 respectively as well as a 4-hydroxy-2-methylpyrimid-5-ylmethyl attached to the nitrogen.
10074640	1.3692055 12.214979 -6.5397477 -9.718133 3.6399653 -6.903772 -13.878086 7.9718986 -8.364509 4.1290274 8.369354 -9.871343 1.0952934 15.001828 4.2103896 -4.652756 6.369811 2.713089 -8.963829 7.3869104 -8.176534 0.35106963 -5.3676157 -11.888103 0.09200601 -1.1450114 -0.25145432 12.844304 -6.3924546 -6.662268 0.40920815 1.3185607 4.35234 7.1972666 -0.50941575 6.7828794 6.282559 3.2468023 -1.3375733 -1.8173531 -4.6178093 3.0470476 5.1078343 -3.1621032 -4.293348 -3.1736662 14.398496 -10.390365 -0.8013426 2.8921578 9.203738 0.89589477 6.470453 3.7387342 -4.5396233 -1.0530953 -3.2764351 -6.105797 -9.0993805 -1.1492462 2.9788933 -2.977488 -0.813686 4.763533 -4.177977 4.2429185 -3.1132503 0.19344456 -2.284937 4.322515 0.25698495 3.4003458 -6.3723702 -1.5367242 -5.0508204 0.79208183 -6.7669916 9.590413 12.227324 11.977422 0.25112373 -6.869483 3.1628711 3.5516818 -1.2087355 -3.3920557 3.1950152 -2.2092357 14.77899 -6.4712048 -7.787198 -10.150278 -3.4827812 2.3798563 -1.5650767 4.6465354 -2.6889627 0.17827867 -10.067824 3.506337 -3.3814566 -10.521365 -10.412291 -5.380958 5.6217904 1.2896577 -0.76131094 -8.08333 -0.28146547 6.3751655 -5.8480687 -6.287381 -8.371937 -4.916751 12.166563 -8.789106 6.06767 4.6920686 2.6421506 11.191519 3.3563764 -5.599674 -7.4277444 1.381263 14.862338 -11.345807 13.920141 10.275622 1.7589016 4.705227 8.63132 1.2918415 -16.385252 7.195511 11.554421 3.0912817 -3.2929707 -8.030191 4.0139313 8.931197 -3.6623425 -1.7337703 1.2227151 6.1990876 12.854936 -10.69576 -5.416529 7.2537494 -14.250311 3.4664135 14.15014 -7.657396 -14.6178 1.9185059 -4.0236783 -4.1728826 3.385812 2.160877 3.2164013 -12.911418 -1.6265154 -2.8813663 -14.500576 -4.769718 5.540757 -9.39334 17.078571 5.8621426 -2.529911 -6.4162326 -3.50641 -5.924254 13.459013 -2.5273907 5.0373654 -6.0359254 4.6524496 2.1905904 -9.286604 0.9539468 13.15173 -0.34975272 -4.8247437 -1.6659751 8.937061 0.13219902 -8.293918 6.755735 -4.5338783 1.9719547 18.161083 -6.3542595 0.53523785 -4.084928 -8.703753 -5.1193924 0.3750821 -1.942058 0.4929362 -1.5242999 5.9560485 -15.635892 1.6221677 3.1246815 0.50450695 7.815668 2.5303829 -2.6424866 10.816315 6.8826227 0.34392372 10.931591 5.0824413 7.369681 8.941001 3.8576665 -2.285877 2.1794229 -5.5122294 -2.4741127 8.233098 -16.649773 -13.275023 -8.742919 -10.771596 1.45184 11.172982 -8.48562 1.3718529 -4.5106444 -2.7967079 10.077694 3.75095 -6.580507 -1.170514 3.8658993 -4.163035 1.7447537 4.6206994 0.3967232 2.642457 -11.511468 -9.379806 -1.0439948 -3.3652227 -4.1402984 8.08419 2.8541193 -8.859497 4.400056 7.056862 10.903743 11.383125 -2.0470195 -10.258209 2.6708424 8.888279 -5.4913197 1.8666908 -14.107911 -2.528378 -3.10338 -10.536236 8.05729 -10.73088 -1.457625 -5.419202 2.7379959 2.4450958 9.0129175 1.2494627 -0.33891645 3.177477 12.300568 17.822111 -12.809803 2.7128956 6.8245087 -4.437242 0.98294806 -13.091109 -9.350822 -6.5948 11.48813 5.733067 -4.8303328 6.4515777 -1.6580728 4.3828335 -4.945468 3.708651 -0.88434684 11.859863 -6.2344356 2.1719682 -10.141351 1.7571975 3.6371977 -1.8692672 4.8299937	Masitinib is a member of the class of benzamides that is the carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]benzene-1,3-diamine. It is a highly selective oral tyrosine kinase inhibitor. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent and an antirheumatic drug. It is a N-alkylpiperazine, a member of 1,3-thiazoles, a member of pyridines and a member of benzamides.
71668396	2.814844 7.8243213 0.77643996 -4.1644506 -1.4856899 -6.7055955 -5.0000153 2.507563 -6.321307 5.350667 8.16394 -6.7803392 1.8497739 2.0893986 1.0823214 -3.8299613 3.6747882 3.9929426 -13.195765 3.1914518 -2.3965883 -4.351541 -1.7208374 -8.939707 -5.228467 6.0622377 2.0194616 10.431455 -4.3024035 -6.6185703 0.689623 -5.131482 -2.1685236 6.049072 11.954015 6.0057306 -1.8743483 9.209966 -1.1290344 4.767135 -1.0545328 -5.5487766 -0.4582333 -1.0638131 -8.710496 1.6556821 -0.81583464 2.5857499 -2.4022493 6.3356295 7.045541 3.996255 6.690867 5.8446774 3.317215 -4.1035743 -0.4764692 1.4325432 0.42400742 -3.960351 1.0218258 -9.760685 0.17818719 11.427839 2.049779 -0.12049212 3.0598657 0.66011244 4.250428 -8.222347 3.43744 0.22906104 -4.87818 2.0384657 -0.41676816 1.4601016 -4.3759456 8.00225 2.5764728 2.4267766 -5.0909786 -1.2527158 1.9927925 8.968243 2.6316414 -1.7433653 0.46221083 0.4113262 9.800715 -7.415327 1.6684767 2.9575944 6.3789067 -1.7232884 -1.2107195 -0.17222616 0.33117446 0.298137 1.4989522 2.6297753 4.575202 0.42972565 -6.5725126 -1.9114577 -4.490702 5.4756722 -1.1645753 1.8437916 3.4302645 7.006874 -4.5704136 1.6282213 -9.020899 -4.490573 1.127581 0.14047986 -6.164802 6.266603 6.6353436 9.026069 11.119619 2.0364108 -0.7029097 0.11801316 7.419526 -16.807264 9.385161 11.835257 -5.2058587 8.150068 8.769455 -5.270084 -5.6575656 4.0715666 9.765967 -3.710277 3.5647473 1.3693129 12.368684 4.440369 -3.2357264 -0.0452801 2.362036 5.8517895 9.726018 -13.6266985 -4.6592255 9.951232 -7.521058 -0.2744787 -0.002973348 -1.1335943 -10.001714 2.741919 -2.0366845 2.1154842 3.666323 9.408404 13.760339 -3.6007476 -11.526149 4.38177 -2.6447756 -5.188725 7.757055 0.36110058 6.636943 8.617677 -3.8892107 4.9350553 0.8760484 7.73461 0.61318487 1.8262482 -2.3960261 2.1872957 12.316664 5.444446 -6.346545 -5.8723392 -0.63690704 1.7660657 -6.439591 0.8479534 7.0778646 2.6612275 -2.8245332 -2.503676 4.959133 6.35818 2.9401999 9.8453665 0.4325231 -0.9355465 2.2519813 5.478117 5.457777 4.266681 5.5632915 1.8568666 -1.4198089 1.4866638 2.44805 2.6378508 3.5514832 -4.749205 0.5330528 -4.1728334 1.9970696 -1.1520827 -1.354032 1.3443884 4.7960596 -8.753165 3.0639284 -1.652323 -0.86491346 -5.937456 6.0850434 -4.4098344 -3.0976865 6.875626 -4.973054 5.7211432 -14.975403 2.6987536 -8.0541725 0.15732214 -4.4900537 5.942339 3.1641364 1.3394805 -0.70823413 -4.3537254 2.6772459 -0.60623163 10.279318 -1.8075424 -8.483384 -6.4143496 -2.770542 -1.8930249 0.7782962 -1.7660578 2.489119 3.2220488 -0.68823165 -1.4892796 -4.727265 8.136124 8.728272 1.7829665 -2.5801535 3.3771873 4.192627 -2.7447119 8.722883 -4.38353 -8.75838 -4.861927 2.8231823 -5.338731 -2.776485 -3.1366754 2.2472312 1.263793 6.4656343 -4.040681 8.259583 -2.6740773 -4.161802 -1.618019 0.18171024 1.4095484 1.2707859 12.411469 -1.0894022 -0.39740086 6.274809 -3.2074645 -5.7961884 4.3286977 -1.0296004 1.6534382 7.7010417 4.348603 -1.4401017 -3.6624079 8.575591 6.2009397 5.4984307 0.09722365 7.612135 -2.108361 3.1831255 -4.89136 2.1555638 -0.10545319 2.0039456 3.567582	(7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid is a trienoic fatty acid consisting of (8Z,11Z,14Z)-icosa-8,11,14-trienoic acid having additional (7R)-hydroxy- and (5S,6S)-epoxy groups. It is an epoxy fatty acid, a hydroxy fatty acid, a polyunsaturated fatty acid, a long-chain fatty acid and an icosanoid. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoate.
25245295	-0.19698206 2.8594 0.600393 -4.731712 -0.2506042 -6.904334 -4.2783422 1.9764545 -3.516741 2.6576629 8.64406 -5.709844 3.399615 3.3499062 3.1481078 -2.8130403 2.1437259 0.34630236 -7.702009 5.235246 -3.936449 -4.317117 -0.48949665 -7.3102117 -1.4591403 0.8218502 3.7428186 7.571214 -2.7010772 -4.3471127 -0.6141617 -3.217195 1.9042399 4.2773175 2.7117617 3.8507652 2.2937038 4.1364293 1.3202596 3.05508 -2.1106198 0.5399831 -0.26635116 -3.4439707 -0.48542136 -1.4774474 3.7717938 -3.180255 -0.5907679 3.0133343 6.1908584 0.5825574 1.599257 3.3826199 0.6028639 0.12046155 -1.3608167 -0.7739977 -1.4976285 -1.4520506 -1.3488164 -0.25408214 -0.53485304 2.404015 -0.5680247 0.14752385 1.5474149 -0.050866485 1.50037 -0.31075776 3.4319098 1.2629217 -3.577152 0.9968989 -3.7671974 -2.4529302 -6.6105013 4.839567 4.26962 5.863733 -1.5703561 -5.039453 -1.6453198 1.3505002 1.692718 -2.4753816 -4.088805 -0.75593525 5.3935585 -1.6637143 -1.5532501 -1.9227785 1.0321265 2.1887534 0.603835 0.24709192 1.9633684 -1.5385863 -3.7453954 0.24592938 2.2122202 -3.2814348 -4.73568 -2.522606 0.05027184 1.5099665 -0.8477461 -5.520499 1.8198541 1.503683 -3.3701074 -2.097306 -4.922717 -1.7304032 4.6840334 -2.072889 1.6611905 1.9235377 0.49140853 4.4631114 4.683556 -1.98857 -1.4887414 -1.7217971 4.635407 -6.6421857 4.674207 4.9120364 -2.9010139 2.2262504 3.0697117 -0.89261293 -6.251631 1.111912 4.978984 2.4001024 -0.75091344 -3.5856538 6.2612195 4.263213 -1.0385034 -0.4276741 -0.13199908 3.499639 6.567389 -8.077087 -1.9364104 2.4648073 -3.027354 0.8238212 3.9370837 -1.5101595 -7.3613186 1.6411701 -0.7676847 1.2920617 3.7145972 1.1056459 2.8502285 -4.4549475 -5.958827 1.0806028 -0.6491159 -3.1668856 6.295096 -3.6998 5.9942913 5.0869293 -3.9096565 -1.4419813 -0.4583425 2.9164662 3.2867503 0.5007101 1.6877478 -1.1307343 4.633815 2.433363 -3.990498 -1.620188 5.5530543 -1.7254543 -5.672459 -0.5721649 2.72199 -0.9858024 -5.22037 1.2000259 -0.84119624 2.3164115 4.5282483 1.5277176 1.721226 -0.62696433 -3.3739262 1.7861947 5.319085 -0.6883825 1.3797412 -1.0561335 -0.72884953 -3.5529294 2.4438677 3.5489824 -1.0130323 -1.5083646 0.6954652 -0.3159719 4.5803947 2.0258613 -1.7422776 3.3123765 1.7841625 -2.1500506 4.1915345 -0.32727635 -2.9599986 -0.4999362 0.3904124 -0.57482064 2.4010012 -0.6185798 -5.943836 1.296619 -4.792019 0.7228402 3.3417463 0.5380605 -1.7824929 -1.0513322 1.0465806 5.8204527 -1.6648521 -3.3454037 -0.8962468 -0.21937612 -0.2981305 -1.0985414 -1.3359344 -1.0588995 1.6590489 -1.4684598 -1.4106221 -1.2081739 1.7207732 -0.9497823 -0.053617317 0.54640234 -2.7079601 2.1484656 3.0763822 4.1898603 1.5059606 1.0485119 -3.1560988 -1.2399905 3.6760395 -3.2659633 0.45268694 -4.2237215 1.0194796 -5.618472 -3.245031 0.48935255 -3.9797773 1.829766 0.9006632 1.6840317 2.090331 0.45561853 -0.36205205 -1.7110624 3.1855047 6.5155616 3.9726098 -2.053056 2.40116 3.7175949 0.8583349 -0.3485437 -7.1542625 -1.4753113 -3.2574217 2.8701243 4.4112372 -1.4796275 3.3934908 -0.34851977 3.7693772 -0.0015155673 3.705484 0.7786061 4.1510224 -1.2286707 0.69876623 -3.811255 0.74180084 -0.29986987 3.713394 4.1142917	N-feruloylglycinate is an N-acylglycinate that is the conjugate base of N-feruloylglycine; major species at pH 7.3. It is a conjugate base of a N-feruloylglycine.
71816585	-2.3089547 9.97466 4.711164 -1.3698528 3.0599747 -24.246153 1.0815722 0.39487523 13.536396 5.0829186 -1.291944 -7.607152 -13.388263 9.772741 5.3484964 -2.8556478 6.344202 -8.552692 -32.05915 13.22538 -8.151478 -18.306934 -13.154279 -8.315535 -12.121865 5.147373 0.8610006 8.667404 1.17289 -7.4780874 3.1352615 -2.2337246 3.387356 11.393381 22.997648 0.07247275 -7.564237 15.407762 0.8711922 0.82403743 -14.286916 1.3306154 -3.2382736 1.1188797 -5.618526 -0.36411223 -2.2308981 8.773613 -0.20222916 26.83084 8.267988 -3.2060795 12.474702 0.2796325 18.1848 -0.49886158 -3.9184914 10.230861 -4.0575333 -3.4129286 2.6374886 -10.251247 1.7908311 9.106089 -5.1647615 -0.8016468 3.9018219 5.1465707 -1.3134185 -9.465284 0.3604351 5.588605 -12.030249 7.343699 0.0067873895 -7.5712595 -19.623335 15.98308 -1.384974 4.2273464 -12.604174 -8.358056 -5.433757 4.915018 6.5070515 -2.2011552 11.520182 3.5492632 12.211405 -6.047595 -1.5233058 0.5853852 -0.4251422 1.8184015 -2.2620518 -7.134001 9.005365 3.530551 2.6584668 -1.7034132 12.465228 0.32112342 -15.867918 -0.24997705 10.346573 6.828622 0.8747469 1.8592924 2.699985 7.1679125 -10.003129 8.855461 3.8622053 -3.0400898 18.558107 -12.124596 -5.051818 5.9236155 13.323277 10.905482 13.943892 5.3448668 -16.62448 -3.9649205 6.4334836 -27.352951 20.419174 10.620302 -15.28543 10.632082 2.3825595 1.2460319 -13.485052 19.894829 26.961922 5.9306393 7.5299444 -3.060107 19.561968 16.295877 -12.119692 0.91582996 4.7247987 5.162344 27.849213 -10.441822 -11.794834 22.374765 -18.358158 3.8406422 13.07712 5.579181 -10.735188 4.7929535 -3.4179764 9.499266 23.798996 13.715886 25.457327 -5.8171496 -22.542667 2.0446193 -10.908795 -2.0142288 8.902317 -2.421501 35.2358 10.547848 -12.006792 1.313446 11.074278 15.165427 8.557222 -3.9893503 -3.8488083 0.44749323 16.569407 14.246299 -6.9298434 -5.494609 -13.106353 2.8230517 -12.77583 -1.2131124 3.6054559 -3.5527458 4.3740416 -9.915749 4.8137 0.23181202 8.945996 9.544018 1.6556665 7.9711685 0.37066635 9.06491 0.9427276 2.9860148 3.977122 2.621687 -0.28416762 -1.8871605 8.041905 17.020748 7.184234 -3.0049353 -5.0191894 1.3983107 -1.4926975 9.8838215 1.0609105 -3.6401355 -9.011438 -8.004626 -6.872942 9.884828 -3.2568638 0.65983266 6.152626 -8.460324 -3.547214 -1.9129337 -0.014206022 11.809234 -8.86051 -12.460152 -13.427939 2.1922388 5.3383727 5.8159423 0.27737468 3.7228074 2.6001143 1.6789634 -3.616631 2.0039167 16.955486 -0.2094562 -16.693195 -6.841935 -4.66657 -3.2244523 -0.36751506 -1.9435439 12.057973 3.8026083 2.499075 -9.090828 -2.5283313 -1.7088022 5.235211 3.3825965 -7.793584 8.026739 9.083987 9.730396 1.0235615 -20.964296 -9.106127 4.186902 -9.165336 -7.7272453 2.9605348 -2.2729824 5.2362046 -5.6561837 9.409992 4.0303054 12.120143 -2.1748497 -1.0820498 0.45140073 1.5073907 0.19993834 18.949327 19.498873 -2.363058 -9.912928 9.093757 6.749142 0.80373317 -6.4806867 1.0599027 -1.216504 13.91757 -10.295261 -6.9549146 -5.561152 15.588808 5.097738 5.3516674 -5.88091 21.801615 -1.8370754 6.5571375 -18.227493 -1.4900023 -4.94601 9.468647 5.706428	Alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->4)-alpha-D-GlcpO[CH2]5NH2 is a trisaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-4 an alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
29096	1.1572523 -0.8685977 0.43695784 -1.9479781 -3.7346098 -0.3965373 -0.39053363 2.1562395 -1.9914324 4.9384108 1.882559 -1.9363557 1.8676693 3.212821 0.07053896 -1.0277894 5.4614353 -0.73219204 -4.1179137 0.19600448 -3.423284 -1.928826 -0.6510164 -5.3339753 -4.058346 -0.73414946 2.0744512 7.1572824 -2.9234233 -1.1107421 -0.25333202 -0.21172583 -0.5502707 3.8634722 4.3215995 2.2527199 1.1755998 2.3949475 -2.1778653 2.4580579 0.662537 -2.5130546 0.65513253 -1.6020598 -2.4548213 -1.0174744 1.2964833 -0.56250453 -0.17509651 2.844407 2.397195 0.2616819 3.2590442 1.0227665 1.2032877 2.369737 0.18275459 0.46895605 0.47788155 -2.0896525 1.2369796 -4.437844 1.2544794 6.470417 1.3615792 -0.33661622 2.119583 -0.16320676 2.5717528 -1.0614151 0.17217116 2.1520777 -3.6772113 2.6659203 -0.13787368 0.57702476 -2.8937566 2.9221966 2.1498065 1.3694085 -2.3345773 2.0837553 1.2337214 3.6269708 1.277801 -1.7252542 1.4436824 0.29512632 5.4041123 -0.9970021 -0.7931342 0.73768306 1.8587878 0.88990444 -0.20316927 1.6640214 0.37615025 1.5677329 0.9985707 2.7803926 1.966172 1.191604 -0.36056966 -0.29539883 -2.2515907 1.5221997 -2.3707645 2.3873327 1.839901 3.812395 -2.9411263 -1.7489482 -5.3406577 -2.8670907 -2.6007905 -0.33451667 -1.5752198 0.981833 1.5841058 3.7458131 1.6042916 1.1440201 0.45314538 -0.050884128 -0.87776643 -4.4097166 2.4735658 3.1180296 -1.2309004 2.8735435 3.4078221 -3.6966617 -3.2671137 0.702253 0.8611757 -1.3502476 -0.26803026 2.3767076 4.8068156 -0.6024906 -4.779839 -0.67319685 1.0529515 2.9853206 3.777526 -7.0585985 -2.0674446 2.4709098 -4.0287814 1.1734412 -1.4488217 -3.1370757 -4.845654 4.9191284 0.8687281 -0.7322097 -1.6005572 4.4187613 4.665204 -0.43829423 -1.1212046 2.9595435 -1.1245157 -3.6419678 -1.2992375 2.007913 2.3108404 4.274491 -1.084557 0.006516598 0.89147514 4.9411306 -1.739103 0.3205808 -0.26368105 -2.6010783 4.7085776 3.201329 -3.3602796 -2.1733215 3.5571668 -1.0486639 -1.0653508 0.4706862 2.8783457 -0.09309146 -2.8493328 0.64216447 1.0726104 2.4746494 1.953759 3.4787278 -0.11132627 -1.7723492 2.847751 2.6820903 1.1859119 -0.7367676 2.0573366 2.0431406 -1.006108 -0.35800785 1.8818827 0.91929305 -2.2712717 -1.4898896 -0.2789119 -2.3338928 1.9423441 -0.75902694 1.2183601 1.0210688 -0.20484701 -1.6634915 0.30548573 0.7314359 -1.1369023 -0.2418909 3.1778212 0.5815324 0.17292884 1.3906361 -1.1632277 1.449729 -6.6440268 -0.031130224 -2.1640768 1.6567662 -0.47474867 2.2635615 0.8709901 1.3417354 0.9213444 -1.9240962 1.6045287 -0.42402226 2.4783325 -1.0113735 -0.91138214 -2.8344982 -0.97722244 1.5171009 2.730014 -2.7553802 0.9957043 2.7273173 -0.6631675 -1.5088445 -2.6125376 0.7557775 1.1501335 3.397095 1.4873561 1.9491072 -0.6569835 -1.377246 1.5552088 -2.1293905 -1.119004 0.8965031 0.12640609 1.3315072 -2.0417194 -3.3078685 -0.06631559 1.0660843 3.1267993 -0.62354535 2.3918266 0.0066736937 -1.527356 -2.4040933 -0.08277073 1.2584887 1.748021 -0.43379265 -1.6568089 2.9253888 1.1413198 -2.2013507 -6.249055 0.6305767 -4.7147055 0.46614757 2.110918 -0.2667412 -2.7179565 -1.5694644 3.3471549 3.421664 3.3485157 1.9175434 4.428198 -1.4927309 -1.312588 -4.143083 0.64261484 3.6283648 0.78635955 1.2505615	Dihydromyrcenol is a monoterpenoid that is oct-7-en-2-ol substituted by methyl groups at positions 2 and 6 respectively. It has a role as a fragrance and a metabolite. It is a monoterpenoid and a tertiary alcohol.
6419714	0.81879914 2.4265754 1.2740484 -3.509005 -5.01776 -5.7764626 -0.23954679 0.50248194 -1.3835608 0.4228432 3.3416495 -4.1941824 0.15099263 0.04709179 -2.106483 -1.6927327 -2.5401144 -1.1073041 -3.8562903 1.5026432 -6.042253 -4.528357 -2.299296 -3.789445 -3.0456095 1.0197169 1.5807785 2.7007225 -0.82376343 -3.582388 -0.8572997 -4.4875245 -0.9386611 2.8708851 3.5850656 2.2023325 -0.8311103 1.804358 -1.2845025 6.099886 -2.2783964 -1.1688741 -0.49379972 -1.0122441 -2.3199515 1.0380105 0.99733377 0.6505862 -2.0220847 2.1743987 5.538287 0.7913333 0.6019875 2.4846563 2.888299 0.9753239 2.8529289 0.07974161 -1.510039 -0.5666494 -0.4919767 -2.5013986 1.4091109 2.7552748 -1.8539888 1.7120275 3.613185 1.2973231 0.56924534 -1.1143161 1.1347734 4.824824 -4.354777 -2.4228425 -3.438996 -1.5904539 -3.3057246 -0.3821434 -0.4145809 3.575892 -2.4519453 -2.5916204 -1.6286366 1.6867067 1.5873015 -3.4038997 -0.5605686 3.5587106 1.9398049 1.3512504 -1.592875 -1.1063652 -1.65849 1.5491669 -2.2863932 3.9115736 0.8849946 0.5678891 -3.240571 0.06514192 2.4505756 -1.4983387 -2.1495137 -2.4119697 -1.2522215 -2.2765355 -2.5748737 -0.24611744 -1.1704825 1.4120772 -1.0032841 -3.957847 -2.466306 0.52715766 2.2292166 -0.40411913 1.5308012 0.9768306 2.1815522 1.7548544 2.3908331 -0.7705225 -2.348936 -0.90432346 0.24512644 -2.7975478 4.5905075 5.6164446 -0.14291622 -0.7706692 4.1931653 -0.21316537 -4.2623315 1.1972828 2.5347483 0.66261846 -0.09911205 -0.3652686 5.987996 -1.1265697 -1.5710812 -0.632845 -0.90602607 3.4087698 4.1846914 -4.7538733 -0.005524561 1.2170913 0.94370675 -0.0892168 -1.3116659 -0.11282724 -4.9247804 -0.115500845 2.0563774 -0.6231008 2.8990588 0.9422991 1.5487505 -0.72109884 -3.113884 1.5927876 0.38500607 -4.3346577 -0.37673146 -3.7059286 3.9169304 1.4455969 -2.284859 1.2092952 -1.2274303 3.843524 0.2786022 0.7697384 -0.73755175 -1.8075652 3.5142975 4.098882 -1.7397465 -6.195309 3.1670268 -0.098505855 -3.147241 1.9289306 0.81053406 -0.8886038 -2.616677 2.1006815 1.8105687 3.1423314 3.5368176 4.8344364 1.6136148 -1.8979595 -1.294258 -0.36332524 2.239707 1.562776 -0.4086668 -1.6229142 -2.4864523 1.367531 1.68906 3.1919715 -0.32353607 -0.6788765 2.4004927 0.8101672 2.7095585 1.5649621 0.8619431 -2.1339164 -1.2368346 1.3605897 1.5919507 1.4382212 -3.0489516 -0.5977102 1.3360288 0.9401767 -0.17137295 0.08234561 -2.1350186 1.0571412 -5.138302 -0.62351227 -0.16909957 1.0051382 -3.344627 2.147768 0.709692 3.713645 -2.604782 -1.2035165 3.2815192 -1.6591454 1.880459 -1.5105449 -0.47527114 -0.2794453 0.92027175 1.3040389 -0.06816326 -0.8255566 2.4659228 -1.4173691 -1.0924007 1.543894 -2.0970511 -0.22267723 3.3365932 1.9234954 -1.1058378 2.8360283 -1.5070415 -0.10062963 2.170758 -1.2690282 1.3559831 0.94060725 1.3423989 -1.737473 0.028630242 0.5162689 -0.65455705 2.3401337 1.224089 0.44542256 3.236717 -2.6481142 0.41065097 -0.51797783 1.1906416 3.5896077 4.7092366 0.30340937 2.652336 -0.7289102 -2.312465 -1.4034523 -2.3395247 -0.14210196 -2.2689443 0.89598 4.0373454 -0.20798288 -0.6828725 0.3328349 1.7674724 0.12811124 6.624843 0.9210787 3.5886157 -5.29136 -2.1904268 -4.1711373 -3.1105912 0.01909858 3.4302392 0.7866619	3-isopropylmalate(2-) is a dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 3-isopropylmalic acid. It derives from a succinate(2-). It is a conjugate base of a 3-isopropylmalic acid.
443323	5.537405 5.647326 -1.8419716 -2.9868157 -4.229812 -8.861722 -5.3134665 0.81394833 1.5778387 9.885322 4.3335257 -7.700057 -1.8649849 9.233403 3.0036998 0.35662872 9.374604 -3.316052 -11.016938 6.3908567 -7.7139196 -10.730976 -7.892002 -2.5535495 -8.756076 4.11013 2.356048 14.350791 -0.9889177 -7.820834 0.2989847 1.2372528 -1.0175002 8.377233 11.861991 0.80962706 -2.1397762 6.051881 -4.8682327 2.0271785 -6.6884375 1.2922858 10.327765 -1.4838095 -3.8687906 -2.5185716 2.6520202 -0.4840238 -1.5304852 7.380069 6.437099 -3.899044 7.5080695 -1.3946085 4.764685 5.395333 -0.14607918 5.6203265 -1.5414755 -1.5511909 7.2772727 -9.418845 -1.8253356 11.743767 -5.0539207 -2.1949944 2.766123 6.6979094 1.9260926 -5.650452 -3.9741175 5.477837 -8.522561 0.08303883 3.1351604 -5.7074327 -3.7002482 7.841319 2.8297179 4.5545974 -3.8422892 -1.9500096 -0.89553857 8.419771 2.9976282 -8.280393 6.145161 -3.4969745 11.469024 -4.5783296 4.473149 -0.9976767 -1.5751138 2.0646577 -2.6136296 4.7487044 -0.6778552 1.3733594 -4.7411075 -3.6224012 2.006772 -7.2370625 -10.152876 -0.20848733 7.2261124 4.2363067 -7.317992 -5.9634643 -5.907983 7.9557385 -8.27771 1.8233796 4.401671 -0.8683331 7.23625 -6.6736593 0.31649208 1.5847719 7.226127 7.838385 4.8377957 2.376197 -5.3506026 -1.7816895 7.0893884 -12.245242 11.886474 5.4303064 -6.786312 7.3303995 5.4744515 3.8180277 -9.948995 3.5783765 9.88446 1.9644421 5.1425767 3.8626451 9.851332 7.45747 -6.1468296 0.65661496 0.9895904 4.556648 4.159359 -5.584148 -7.2770667 5.9507694 -6.6684656 1.1676253 -1.2774265 -3.0392935 -9.297799 2.2907937 3.9243705 -2.196879 8.69232 5.872151 8.15773 -3.3853586 -9.728625 1.4151299 -6.6410174 -4.754132 -9.570996 -3.1468487 11.544231 3.7405415 -8.187313 -3.0025446 -0.7875273 5.762176 1.9364083 2.7597723 -2.714655 -3.2635846 2.554122 10.339585 -3.315499 0.532594 -1.5175252 4.9235177 -7.0808983 0.793977 6.0508046 0.057109386 -3.401723 -1.2212244 3.5195186 5.026055 8.507544 7.374883 3.3083355 -5.867334 2.066836 2.8152416 7.359459 2.0321164 3.3692517 4.830437 3.4210632 0.656285 6.060829 8.454391 4.4091153 3.5218277 4.756479 -1.4472792 3.4846108 6.7162137 1.150833 -0.318633 -5.8740377 -6.417031 1.336581 2.6959598 -0.8841872 -3.0059252 1.0939465 -3.2300932 3.001859 -6.3842897 -4.3663073 2.3420408 -2.1935127 -7.7395906 -6.5776386 2.002364 -1.3017368 6.3645105 2.137306 0.2258445 2.5086257 -0.9073622 1.5888289 3.1333854 7.1314616 0.15552735 -3.031149 -8.445956 -6.9504123 -1.071392 -4.6980844 2.8541949 -3.895576 -2.0436168 -2.2370229 2.8229203 -5.096482 -7.182606 4.618929 1.4785734 -4.2176785 4.279809 2.3293042 7.9634857 6.696134 -5.1609173 -1.1148543 3.2302454 -6.532569 0.34592092 -4.1524134 0.37445453 -4.2624636 -2.9509194 2.8926048 -3.4859471 5.210448 -1.2890861 -2.116628 -1.6676288 -2.946502 4.3452673 9.18632 0.0915575 -0.97176504 -2.1927214 -1.7649758 -5.5508614 -7.493405 -2.088514 2.7775376 0.53963804 2.0312116 -7.81739 -11.214965 -2.180842 9.032462 3.9117203 2.441772 -2.758235 13.93883 -0.8111886 -4.834052 -13.7228775 2.5947723 -3.0788057 2.934647 5.4231114	3alpha,12alpha-dihydroxy-5beta-chol-6-en-24-oic acid is a dihydroxy-5beta-cholanic acid that is deoxycholic acid with a double bond at position 6. It has a role as a metabolite. It is a bile acid and a dihydroxy-5beta-cholanic acid. It derives from a deoxycholic acid.
60558	3.3558214 10.036874 -3.986305 -4.027726 -4.6504607 -9.060949 -10.54911 7.304406 -3.282606 10.620685 4.386082 -10.734753 -3.5560563 8.6393795 -1.4750164 -0.51783556 12.5709715 2.9786859 -13.434192 8.816847 -9.706808 -2.2954564 -10.328661 -13.676979 -5.3974385 0.57341385 2.3099725 16.916891 -8.047482 -8.395509 -0.8785544 0.16474295 2.746206 11.35488 6.9579983 3.492895 3.9349062 9.655052 -3.3940928 4.0684605 -9.529769 -0.15871069 7.1207557 1.5008239 -9.487519 -1.4422046 7.6646757 -5.4311705 -2.5372725 2.4000282 8.954997 0.10886182 6.8907685 2.0710883 0.17433402 2.9652448 -1.5147773 -0.72631085 -4.202669 -4.551333 6.2764654 -9.279849 0.17670304 12.84714 -3.9479725 0.11495826 1.193585 1.5196831 3.5857801 2.5822854 -0.35539028 4.1076145 -6.9124236 0.89916295 -0.39034104 -3.3445828 -2.9399219 12.7580805 8.630965 8.764321 -6.219162 -7.615631 3.6346357 8.861043 3.0075922 -7.702468 5.631734 3.5932322 15.62571 -9.173851 -2.5286734 -2.4004164 -0.7601814 3.0296988 -8.458157 5.1195335 -4.666812 -1.6466438 -3.57137 1.5456638 -0.026096433 -4.2761507 -11.137103 -3.262304 3.2779214 2.9069276 -4.3975053 -1.1460285 -3.312598 11.968196 -3.7998824 -1.5771537 -5.8129673 -4.6164203 10.553984 -7.2096834 -1.0276012 6.626627 8.103429 8.391534 1.1684177 -0.6710983 -10.9406595 -1.2376906 5.984588 -11.046514 16.410204 10.920456 -0.3973944 9.433154 8.793388 -0.823578 -15.720807 8.532589 15.801621 1.4525534 5.674417 3.1230056 12.020305 7.1330695 -5.6959357 -0.25330308 3.468678 10.093238 12.687795 -9.517428 -8.807734 13.560313 -9.293226 2.9846203 7.77354 -5.7762184 -11.370081 1.0995336 -2.513836 0.39651835 9.470876 6.994479 12.862933 -3.748718 -12.7958975 0.06621465 -16.204166 -5.887398 -4.204135 -11.798999 22.699383 9.436508 -5.4241924 -1.8056554 -1.3802003 -0.1396442 11.218829 -0.9515831 1.3288188 -3.5963438 7.7081313 9.910108 -9.260482 1.2977408 8.045783 -1.0832716 -8.21969 0.2552672 8.657056 -0.092317104 -3.2815852 4.467992 -0.3025284 4.0154495 16.88415 3.9224553 4.98579 -2.6937218 -4.5619197 5.7919655 2.5936415 0.6381078 2.9099863 3.0595403 0.43185416 -7.026984 3.0661578 7.935838 1.9679613 4.638525 5.704397 -4.564326 4.4781446 8.41181 6.997421 3.4434516 4.7128463 2.3555212 8.66762 2.9543872 -4.011143 -6.351549 -0.8280618 -0.55676806 5.261111 -10.343227 -8.407106 -1.3882238 -14.141649 -6.42772 -1.5619348 -0.668361 -1.9405646 -0.031445533 1.0356144 2.8991973 1.8563114 -0.8917153 0.5418074 6.042567 5.026679 2.701429 -2.4710019 -3.7241917 -0.5483811 -11.698915 -10.775084 0.032967776 -0.22784474 -4.605805 3.8127747 2.4269571 -10.2159 -2.6148918 16.651217 7.364845 4.9548655 1.4639707 -6.7733173 3.6670496 9.397689 -12.107714 -3.7667253 -5.7984986 -2.4056613 -5.2246203 -6.2599463 1.7802486 -7.360942 -2.6248837 -1.1925694 -4.714533 6.839889 3.9787238 -3.4725122 -0.9401734 2.6960232 9.272551 16.624727 -3.3350132 -7.101716 -5.5382066 -11.487747 -7.0051436 -14.694135 -4.2190857 -5.171953 -1.2345114 5.2179384 -9.583518 -0.910328 -3.3228493 7.517501 0.5754763 7.3231397 -5.5109663 16.357286 -6.0969067 0.45284587 -15.377059 2.9358373 1.6413637 6.378257 7.9832177	Tandospirone citrate is a citrate salt of tandospirone , comprising equimolar amounts of citric acid and tandospirone. It is an anxiolytic drug used in the treatment of anxiety disorders. It has a role as an anxiolytic drug and an antidepressant. It contains a tandospirone(1+).
146672859	-6.524764 7.151393 0.59892577 -3.6857073 -0.10908528 -24.97555 2.6707356 0.060015857 12.987795 7.066546 1.1891485 -3.9919071 -11.228974 2.644915 4.808674 -2.597657 7.2937336 -12.092822 -29.282528 13.046548 -8.661534 -23.44151 -14.5688505 -8.089849 -9.664673 1.7154176 4.335098 11.080217 0.75657135 -10.839076 4.024181 -4.297701 2.5778298 13.111489 20.459532 3.363063 -7.1328 16.319637 3.6706064 2.714276 -10.440749 8.989955 -2.0783808 -1.2913483 -6.570254 -4.0658016 -2.263094 8.690058 -0.9344558 27.81469 11.044039 -4.4844112 13.728303 4.5898404 21.835056 -0.21319711 -4.020088 13.1882305 -4.517915 -4.065903 6.0689387 -8.24988 5.0194426 9.23267 -11.941588 4.779332 9.882252 3.9311864 2.6260667 -5.8520346 1.46286 6.348332 -22.613518 4.8429637 -3.7994592 -9.52547 -27.90735 13.334697 3.0179174 8.031607 -21.525759 -9.906821 -8.047074 8.489984 10.671335 -8.190039 7.3520746 3.2158773 15.004396 -3.8465838 -5.685017 3.051114 -0.9394909 10.525849 -7.2794743 -4.3958945 12.082787 0.546917 2.5955918 -5.059331 14.863318 -3.3857641 -17.129307 -1.9942307 8.855429 4.2061696 -6.192655 -5.7993703 0.19240998 12.835173 -12.745372 6.2034426 -2.3395493 -0.213763 18.13683 -12.788179 -1.6717988 11.714959 12.595611 11.768932 9.825686 5.3308525 -10.500673 -6.1153607 11.347806 -27.572702 27.873932 13.005341 -15.682989 13.430642 4.0675526 5.42472 -22.187992 27.094673 26.854452 4.8687096 2.8738136 -3.4958148 27.99698 19.625748 -9.078498 -3.1504326 0.0042340755 8.282014 28.017052 -18.131859 -9.516754 24.749651 -18.434847 1.114423 7.839254 5.8228707 -12.477757 7.685476 0.9474313 4.598138 25.341627 13.463836 28.790215 -7.9104176 -29.210451 1.1740739 -13.42908 -2.614477 7.7476373 -5.0343947 34.802925 15.9055605 -20.99552 1.0747144 12.951684 17.898554 9.949924 1.8795998 -4.7835417 -3.9141104 22.150684 22.419947 -9.4966955 -9.486634 -10.373513 1.7144806 -15.549424 0.95734674 2.386503 -2.2497768 -3.1033087 -6.159576 6.0096793 1.6642038 12.399676 9.194068 6.4948373 6.54085 2.416517 4.9293413 5.4142785 3.017709 4.8332753 3.5979302 -5.0539126 -4.229049 7.540155 21.23029 3.9143565 -1.1756707 1.0521686 3.1668344 -0.37396985 9.113838 0.44770336 -6.053828 -6.6697164 -7.1423945 -3.5198474 13.114662 -4.5654197 -2.612354 5.7553997 -2.4177766 -1.722881 4.6465573 -6.070768 12.27904 -10.04603 -9.463779 -13.050915 7.998781 1.9400965 10.263466 -1.4610925 5.5199265 -1.6032579 -2.431435 -0.97999 5.86019 12.018534 -2.0101268 -19.055857 -8.657062 -0.9427971 3.1871133 0.3139398 -5.1969166 9.240231 -0.19275716 4.895137 -8.0196495 -5.1556997 -4.3003726 7.6305943 4.3156633 -6.711894 9.174324 3.7618651 8.783379 2.8915794 -18.885284 -3.9996712 4.903303 -6.4385815 -8.385571 0.11487037 -5.341258 3.4408956 -3.1207616 6.9908943 9.378387 16.264257 -5.7450476 -0.49979085 -2.1359103 6.142887 4.8546414 17.504414 13.289203 -6.353157 -9.05545 9.061851 9.212882 -6.233603 -2.220921 5.8778615 2.5409625 12.551832 -12.069712 -4.9770894 -3.1557653 15.445632 3.1542645 13.671322 -11.086245 22.743456 -5.694703 3.7592382 -25.120441 -5.0487347 -5.397349 10.935456 6.258919	Beta-D-ManpA4Ac-(1->3)-alpha-L-FucpNAc-(1->3)-alpha-D-FucpNAcO[CH2]3NH2 is a linear trisaccharide derivative consisting of 2-acetamido-4-O-acetyl-2-deoxy-beta-D-mannuronic acid, N-acetyl-alpha-L-fucosamine and N-acetyl-alpha-D-fucosamine residues all linked sequentially (1->3) with the N-acetylfucosamine residue linked glycosidically to a 3-aminopropyl group. A synthetic conjugation-ready CP8 trisaccharide bearing an amine linker, which effectively serves for immunological evaluation in Staphylococcus aureus vaccine development. It is a trisaccharide derivative and a glycoside.
102571898	-3.2462456 6.5352664 -3.3586378 -1.0404421 -9.039287 -11.968 2.9726744 -2.6860974 10.370769 9.855685 7.1753497 -5.203988 -10.228625 18.436308 8.042267 -0.72842664 16.979542 -8.204781 -33.235214 12.969561 -8.132456 -25.932453 -13.518623 2.0712311 -13.53157 4.6320558 -2.580586 15.547786 4.6462116 -15.899199 7.4012933 -4.534811 -3.3834643 15.524267 26.897577 -3.1617417 -7.9396267 15.050149 -7.2279825 -5.758744 -13.365345 11.99517 5.73396 -10.845227 -2.1942809 -7.575658 -0.651735 2.1913102 2.3419075 20.868818 11.572877 -12.310276 14.354585 -0.928506 14.612125 11.064805 -9.3726225 12.239929 -9.243125 0.16892456 7.1030946 -5.4544115 -2.4183357 24.997166 -8.9218025 -4.4036484 9.794841 11.295695 3.050764 -10.140337 -11.1471 2.4067328 -20.829134 3.6834607 5.341473 -6.179335 -16.722403 18.766336 4.403497 11.68855 -13.085281 -0.8039397 -0.517189 11.735247 6.255281 -8.013279 9.989633 -8.685382 17.874083 -8.565044 -1.0494667 4.5086102 -4.035816 0.7609258 -7.7027755 5.8232465 5.656627 8.108578 6.4688454 -8.6090975 10.918192 -14.690035 -14.080654 2.9527876 15.670879 10.368903 -1.7647635 -12.388091 -8.136036 12.202715 -13.719221 6.4005404 1.0841959 -7.2683215 19.278547 -10.921076 0.65698737 4.1671376 11.984457 9.430502 5.8187766 7.569416 -9.9111805 -1.2232704 14.273707 -30.16987 23.729414 5.840888 -12.692021 15.553211 5.2319417 1.3247738 -23.862078 19.964458 28.142376 7.648438 9.681729 0.25166315 18.02816 21.156347 -8.84393 -0.90654683 -6.2854934 1.2520537 14.37788 -6.917233 -11.773009 16.967306 -16.681858 -1.8216095 2.0215697 3.9051332 -20.557932 7.2936797 -1.33286 -2.2139285 20.602257 7.642808 17.233671 -15.127251 -17.956488 2.8336213 -11.6106415 0.9393001 0.17828433 -1.8399231 33.54709 17.313295 -22.281963 -4.479044 11.138328 20.472122 5.244591 4.033799 -9.368389 -6.5881414 7.2735915 15.560512 -3.1906223 1.6705954 -14.81676 2.7498813 -15.845625 0.31379712 1.9374523 -9.286842 -7.4219007 3.7124627 4.167674 -1.2917287 7.0979085 9.445234 3.6406624 4.2283154 11.899347 -0.48282135 8.62687 -1.9774345 3.0044699 9.513926 5.8604236 -0.5033807 7.4623375 20.546778 7.1016064 2.5203965 1.6519151 0.48686308 0.5071984 9.161583 3.455041 -3.5316164 -3.9797804 -12.190272 -0.17484334 8.73438 3.5427327 4.7282443 -0.61198854 -0.40577653 0.3019947 -11.492483 -0.5668712 7.384186 -8.025108 -13.399552 -11.129399 2.6170013 5.002771 4.4625335 4.9188476 4.038677 5.018194 -0.8613511 -3.9091537 1.5072097 6.8642473 -2.4402823 -14.973171 -13.833946 -6.1475096 -1.4089693 -6.9278445 1.5526978 1.78299 -1.798727 2.6063309 -2.1142786 -4.811932 -14.066857 8.275095 0.49039495 -6.128559 12.913511 6.496988 11.564543 5.306175 -14.401677 -2.6477568 5.8715363 -15.3068285 -0.30591518 -8.78632 -4.004164 -3.6583955 -3.0688496 6.2962933 -0.15834115 13.6402645 -0.13874024 2.8787901 -10.154009 -0.5182503 4.033338 14.140368 2.3161826 -1.7427866 -0.16697884 3.819874 -1.0023857 -14.217414 -8.289227 -2.6298363 12.646259 6.620659 -12.847232 -12.588135 -4.4805326 18.249388 7.9072366 1.1935191 -13.554227 26.524782 -1.1151007 -3.8093174 -23.38002 0.9358714 -6.853799 3.9570217 10.894772	Erythromycin-[N-methyl-(14)C] is a (14)C-modified compound that is erythromycin A in which one of the methyl groups of the dimethylnitrilo group has a (14)C label. It is used in a breath test to detect liver cytochrome P450 enzyme (CYP3A4) activity in humans. It has a role as a probe. It is an erythromycin, a cyclic ketone and a (14)C-modified compound.
6452860	4.258708 11.719001 6.173421 -15.039861 4.8673224 -17.58308 -5.551952 10.373922 -6.821305 7.6514196 11.146745 -17.337866 -1.5686717 -3.2918105 -0.8250899 -8.485531 -1.2181375 7.8285127 -28.05308 2.902522 -13.172053 -13.41067 -3.8048797 -27.426842 -9.240838 17.060171 2.890384 17.328808 -10.68159 -12.358199 3.9297178 -10.352039 -0.578337 14.801217 20.614075 11.990927 -11.939576 30.216988 -4.141457 14.027185 -8.945893 -18.174873 -1.9840631 -2.632719 -19.914335 -0.2477245 -5.7957287 9.425849 -2.015676 21.565657 16.234192 7.3263135 15.4895525 10.157031 15.391463 -13.813435 2.0514627 2.431818 0.82168466 -7.546539 -2.3830392 -24.400383 3.4403274 25.824615 10.345967 0.51122564 0.05977674 -1.3862717 4.8381033 -8.459488 -0.24042735 -2.1457484 -11.804507 13.200388 -4.1325026 -0.719832 -8.29613 15.6058235 1.1552427 3.8189344 -17.207682 -6.270501 0.0247325 15.570322 6.186683 -1.7608974 10.304004 6.5034513 26.442915 -13.335382 5.4208355 11.882473 10.833729 -2.3509765 1.7896886 -3.6841311 5.32572 1.9529132 9.567195 14.594203 14.444157 9.489051 -14.729845 -1.3287685 -11.827385 11.885541 2.71452 5.7952113 8.079707 18.787676 -12.72116 12.995759 -13.582195 -5.057677 8.957891 -6.322379 -6.9830065 10.376817 16.325842 22.103115 27.075516 9.204524 -18.14205 -1.7928472 11.027412 -36.711494 19.57399 24.375467 -3.3186445 15.334792 21.890917 -11.826021 -11.179456 13.731621 21.825546 -4.6695905 11.19153 3.4643774 31.124224 3.0902622 -16.026796 2.8019602 4.45804 11.441396 30.339746 -31.970741 -13.683972 27.418436 -21.654108 2.9471376 10.588129 0.53883064 -16.00888 8.053288 -11.553361 9.551822 17.369564 24.172941 36.0584 -3.4201198 -25.75985 5.5268726 -13.8257885 -15.43372 18.425804 2.723739 22.591366 20.38982 -11.763873 14.34357 10.170687 22.495615 -0.42846116 -0.688983 -6.631338 -0.67965436 32.074776 14.965949 -26.275537 -27.144894 -2.4505794 4.3414946 -13.858682 3.460498 15.276287 8.123336 -1.9878937 -3.4886746 12.021285 17.721804 7.730162 26.6223 -5.627092 0.44872665 -0.33154222 6.535839 2.0004673 14.164369 12.073604 3.3701992 -11.461946 -2.2144725 8.786899 11.275641 5.9062724 -16.359816 -0.30475017 0.23734681 0.42931944 3.2917259 -6.888775 -2.796513 7.7481637 -20.027626 -2.0006316 2.318743 -14.3828945 -3.3430753 18.484423 -10.694271 -7.5853987 11.201733 -9.356166 12.459352 -36.18347 0.7823238 -14.697301 0.77790636 -11.179829 17.571268 -0.4024247 3.8870094 -9.597011 -7.837664 0.8889905 -0.12555808 25.874294 1.2350533 -14.692024 -0.6122557 -3.6117153 -8.577583 6.7105103 -6.5126143 11.485482 9.566391 4.4265323 -9.052898 -8.862839 15.617253 12.899815 -0.28808552 -4.310908 7.619001 6.5428834 -3.6918507 12.540063 -19.867891 -17.23432 -7.216921 0.86784524 -13.4172125 -0.69107807 -8.8692 11.970588 -2.5453022 5.955753 -10.844622 19.336508 -7.430676 -10.519892 -7.493114 1.4406655 4.63105 7.4880857 28.903618 -8.402589 -9.790888 18.022152 -5.6450076 -9.433487 -2.6053467 -4.9593472 -3.5248156 22.445103 5.7083845 -0.2444321 -2.6738813 18.073605 13.651664 17.679731 2.9148865 19.271967 -1.3213967 8.876154 -18.776869 9.864226 -1.9776275 11.692503 10.741362	Beta-D-galactosyl-N-(tetracosanoyl)sphingosine is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is tetracosananoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
25164072	3.1446888 8.909816 -5.33197 -3.5712564 -2.0317242 -7.3010426 -10.93855 5.1414413 -3.7158325 2.330055 8.4866295 -12.807475 0.07378282 14.859215 6.246567 -1.6352248 9.148887 3.9501834 -8.554025 7.749531 -7.0363374 -4.002522 -4.8438563 -9.804239 1.1170073 3.0366986 -3.3234286 14.47529 -4.346016 -8.454443 1.2321503 -3.5679526 5.6551514 8.727607 3.2965698 5.2031803 2.222096 4.8370953 0.3801245 -0.68090373 -6.680755 2.0065732 5.2175612 -9.058509 2.43998 -1.7168776 10.581489 -7.89224 -1.3726416 2.5066342 8.721596 -3.8251393 3.9237046 6.9611716 -2.0686772 2.1512516 -8.088971 -4.7515182 -4.348192 -1.9140158 0.93468094 -5.2303963 -5.6637864 5.3830557 -0.5368647 1.5218167 -0.20518029 2.4155223 -3.5434446 4.8165665 4.1974916 -0.8520131 -0.43384188 -5.0117736 -0.6684557 -6.0105987 -7.569327 13.793963 15.644045 12.170843 2.5135484 -6.3869414 -0.14304651 7.1304526 1.8535203 -4.0519886 -1.5948603 -5.08336 18.44041 -7.845173 -1.2980064 -6.280681 -3.329218 -0.099970624 -0.31194118 6.3431253 -0.25985074 -1.994301 -8.691473 1.8999922 -1.7320902 -13.282858 -11.115734 -0.049894243 4.1870036 2.8049304 -1.9064838 -6.5457554 -1.0550749 7.2421393 -2.2421632 -0.83382565 -3.1134312 -3.154995 11.429857 -4.324918 2.5157855 1.7069687 6.5651717 13.912739 5.590709 -1.78178 -5.6788864 0.21794838 13.356724 -11.504301 13.262158 8.990737 -0.5440887 6.695358 7.337619 1.7739918 -17.667469 3.8771403 15.667278 9.063537 0.83939093 -3.2093608 7.2307973 12.794638 -5.8255754 -0.060884476 0.06642941 4.9745917 8.440372 -10.276782 -8.291495 5.228823 -6.9078703 4.1046567 6.4027104 -6.388267 -17.075294 1.4714212 -2.111844 -2.180705 8.04006 0.8296375 2.6675427 -8.98693 -3.4887097 -1.0237098 -9.024724 -5.445045 6.2034416 -8.430655 13.50884 5.796431 -5.3137956 -3.8627472 -1.6029011 0.23651758 9.099128 -2.1602054 0.87729526 -0.4117354 3.1856434 5.6393185 -5.7826304 4.4232416 7.98818 -0.4155529 -11.318791 -4.8974996 6.6716194 -2.345166 -10.06824 6.5996056 -3.0378296 3.3206747 10.950166 -0.56716293 2.8882477 0.809236 -9.332033 -4.5351934 6.1248894 -3.4781494 -0.09394749 -0.09006675 6.111465 -10.4983225 1.9600866 5.17394 0.8672438 4.551891 2.981888 -6.290278 5.2680697 5.5976906 -2.547299 9.525016 4.298246 -0.23352945 11.975997 0.6077225 -1.3503027 -1.4442278 -1.640513 -1.9544601 8.013401 -9.005969 -12.2905 -5.192563 -9.410557 -2.6564078 5.228303 -6.687373 4.0290403 -5.1789236 4.5060587 10.012016 6.5878944 -5.576094 -0.2728789 2.1007555 -1.8706287 2.6163738 -0.634749 -3.6886046 -1.6282226 -14.034676 -11.954917 4.6731586 -4.958615 -6.1960015 11.817858 4.1387463 -7.932441 -0.013577394 8.097576 11.682095 10.5136175 -0.70469666 -5.48305 -0.8325795 8.333919 -5.1596875 1.4716938 -15.96867 -2.1633697 -5.4194307 -10.065953 3.9278963 -13.692911 -2.3616228 -0.44567716 -0.4138658 4.5806255 5.0928354 3.2044182 -3.5686498 2.3507695 19.126438 13.885374 -7.7337646 1.4158976 5.849221 -4.8443813 -5.4691563 -14.871052 -7.7787223 -6.400767 8.958983 6.695671 -8.467739 1.475039 -2.2380452 7.586442 2.160429 3.1118796 1.5462946 10.954139 -4.541353 4.7568874 -10.29343 3.9007862 -1.593881 3.5262675 10.345661	ATTO 565 meta-isomer(1+) is the meta-isomer of ATTO 565 cation. It has a role as a fluorochrome. It is a dicarboxylic acid, a xanthene dye and an organic heteropentacyclic compound.
526912	1.2654946 2.1677017 0.389854 -2.9608204 0.2852753 -0.77903855 -1.7952604 1.008755 -1.3234286 1.7288408 2.7106028 -2.2348921 0.032477852 -0.3265423 -0.7374363 -1.949006 0.21365255 1.1680794 -4.5153885 -0.27808708 -1.395551 -1.9852186 -0.256759 -4.6068454 -1.9402735 0.4022763 0.08482417 5.13287 -2.4013944 -2.4403193 0.5699194 -1.7373313 -1.0747765 2.4977984 3.3892293 1.5304134 -1.1052948 6.399308 -0.8488212 0.95017815 -1.185986 -0.7133684 -0.13641918 -2.4756517 -3.2867262 -0.7208191 -0.033962667 0.73595816 0.6713994 3.6985033 3.6038926 -0.36169785 1.7435279 1.3471378 1.3906149 -2.404163 0.62080586 -1.4231695 -0.3522332 -1.7760608 -0.98905575 -3.214961 1.0371041 5.0135136 1.4071457 1.3203882 1.0158415 -2.9859483 1.9319506 1.028519 0.3767144 0.30247152 -2.6971655 2.1869514 -1.4653957 0.91771877 -2.6401176 3.5311384 0.45287618 0.52439183 -3.4669597 -1.0105331 -0.31653285 1.6473659 0.7058431 -1.0118277 0.9115064 1.6827587 7.457851 -1.8574607 -0.24550478 1.916228 1.1991657 0.33639538 -0.70568806 -0.74163616 2.1677976 -1.3495806 3.1770458 2.0404115 2.565544 1.016703 -1.5965767 -1.2611825 -3.8169212 1.7422951 1.0214376 -1.8284676 0.26686245 5.631747 -3.1247895 1.0001255 -4.592591 0.03568451 1.9542602 -0.22812736 -0.3060458 2.0085945 1.3920671 4.170921 3.5694156 0.78236884 -2.2530718 -0.78605473 0.9793347 -7.8020396 5.35726 4.1125755 0.6318613 4.193947 5.323881 -3.0108752 -3.387927 4.5303473 3.599466 1.6807215 0.80971104 2.0467427 6.885194 2.2291572 -3.292207 0.7002549 -1.6822884 1.4996953 4.7968726 -7.5949526 -1.8392253 5.224423 -3.6917288 1.1973623 0.9791371 1.4759953 -2.2134266 1.0340786 -1.8102543 1.9470655 3.1765769 4.6950407 6.5842633 -1.5050071 -5.6541486 -0.048561867 -3.1710792 -3.292231 3.5057168 -0.678332 3.7011828 4.045962 -4.472459 3.7229686 4.3592863 5.4013863 0.36186117 0.4559151 -1.3161501 -1.3766277 6.5117474 4.0113997 -4.5111246 -5.5171766 0.06066248 0.6412105 -3.1248114 0.027215198 1.7989544 1.7961934 -1.1433882 1.6261945 0.79651165 2.195599 1.3120981 5.271499 -0.082539394 0.6083019 0.5061049 -0.8358384 1.1357213 2.5308428 1.4613727 1.6165469 -3.9635785 -0.56035864 0.66664886 3.3174343 0.46669197 -1.7710012 -0.27872384 0.77058 -0.8400545 2.109766 -2.956285 -2.4055562 1.1643686 -4.598114 0.098063216 1.7912551 -2.3918505 -0.20263085 2.8918061 1.0399241 -0.5323862 3.058184 -3.1745932 2.1110325 -6.7993226 0.52343243 -1.4608746 0.7125515 -1.4160894 1.453206 0.78544617 1.6659391 -1.8171835 -2.6833587 0.38111678 1.6926637 4.6032596 0.09402327 -2.886798 -0.26594174 1.8134863 1.0890794 1.7343638 -1.3188057 1.5557444 -0.029781729 2.148734 -0.0673587 -1.5124421 1.7771095 1.7023803 0.14523244 1.1990225 -0.20156594 -0.057525165 -1.0271554 1.3722007 -3.3745255 -1.0982752 -1.5733976 1.1703274 -2.0101728 -0.75480175 -3.068435 3.6760616 0.34744197 -0.9743825 -1.0121536 1.3301717 -1.7381235 -1.5891675 -2.0812411 2.4005232 1.2307792 2.3185558 3.6418977 -1.9994867 -3.3475428 2.2822185 0.1331999 -2.1123798 -0.8601795 -1.8086663 -1.3489616 3.8840325 0.6661204 1.7534256 -1.7277576 2.7040586 2.1113756 2.8362956 1.7149734 3.949737 -1.1285181 3.388261 -4.6987033 0.18560153 0.25986367 1.123048 2.7185357	2-(pentyloxy)ethyl acetate is an acetate ester that is ethyl acetate substituted by a pentyloxy group at position 2. It has a role as a metabolite. It is an acetate ester and an ether.
71627209	7.4167757 12.160103 5.5636177 -13.252925 1.715107 -10.879229 -7.0785255 11.244062 -9.059719 8.952863 14.679071 -12.727314 4.199047 -4.4901614 -2.2830837 -9.1109085 0.9245107 12.423818 -18.55566 -0.316168 -9.421891 -5.9229307 -0.334166 -21.919865 -7.7978563 12.2767315 0.64194834 18.031805 -12.041812 -11.606454 0.49117744 -9.728772 -3.5685465 10.4369335 16.998608 11.29283 -6.698975 24.572844 -3.4663632 11.7903595 -4.482005 -15.367659 -2.633293 -7.472657 -18.989727 2.4899962 -2.252193 5.7059693 -3.7406983 9.239785 16.809828 6.722543 12.882072 10.724142 9.968386 -14.288979 1.318593 -3.147986 -1.8749664 -7.1172037 -1.6518617 -19.544552 0.8700721 23.598984 10.688408 2.592118 1.1473948 -3.4119782 10.901031 -6.055515 1.061444 -1.2801536 -11.199234 9.912609 -4.5771985 2.2935007 -6.234061 12.596255 4.975488 3.7627056 -11.475083 -3.3927972 0.58037764 12.334988 2.9592578 -0.23093432 7.387249 7.2970395 23.202456 -12.8914585 4.468726 10.440169 12.9051895 -3.641536 -2.065412 -1.619241 6.9094906 -1.1163354 11.671 11.699606 11.1535015 8.296714 -10.284673 -2.2457592 -18.719044 7.978113 3.115554 -0.9697194 8.481235 17.626787 -9.746549 7.041151 -17.077547 -3.3225317 3.006667 2.417993 -6.581979 6.0497785 12.83029 16.246414 24.557486 4.405367 -10.79092 -0.76581573 10.312689 -31.413454 16.227068 23.52717 1.3889654 15.991446 21.403526 -12.757589 -8.765631 8.890617 15.768188 -4.730644 9.586121 4.9823875 25.413546 3.0669043 -10.880436 1.3873478 -0.18551135 9.099189 20.888643 -30.093689 -7.2576885 21.966488 -16.938293 1.8647747 5.1225133 0.68348765 -16.119614 3.1877143 -7.6940694 7.2910686 10.451088 20.902555 29.276754 -3.357562 -21.278557 6.6916623 -10.835857 -13.888083 14.842566 -0.2765441 11.102543 17.845406 -12.636815 13.894266 9.795162 17.12297 -2.1056778 2.407954 -4.9455585 -1.6760511 26.473906 9.259006 -17.676983 -21.26969 1.7350919 3.927657 -9.2079525 1.597132 12.276585 7.8063483 -3.6392393 1.0780532 10.0731125 15.327064 3.183022 26.646774 -2.7402513 -1.6976866 -1.2798545 2.6815553 6.109496 11.749413 7.096944 3.7282045 -14.213101 -1.3867458 7.944723 7.6055293 4.8650355 -11.204751 1.9859016 0.27870172 3.2357037 3.4760582 -9.568587 -0.9520558 9.410173 -17.588152 0.41049743 -3.567648 -8.962705 -4.4709597 20.05286 -5.413252 -7.639863 12.473667 -11.682278 10.2422085 -33.827263 3.8298526 -10.017626 0.3065433 -11.870522 11.477868 3.1414435 6.0303755 -8.631681 -10.269383 3.2743683 1.0113639 23.88898 -3.0367134 -9.41087 -1.8989284 -1.4874623 -3.9322898 5.927492 -6.4143677 6.627027 6.6637344 2.7458918 -2.488387 -5.9392905 16.698961 12.420056 -2.3140578 -1.9067456 1.6968532 4.431706 -5.573281 12.942814 -14.717642 -12.220469 -8.0352 5.317219 -10.317301 -1.136103 -8.527625 11.828208 -0.45311925 1.3565832 -10.436809 14.469867 -7.3688617 -9.40075 -5.380124 4.8373694 3.183873 3.3443618 24.082203 -6.0317173 -10.146711 13.9397135 -6.8055115 -8.190951 -0.6302317 -8.587993 -3.8469043 16.436129 8.502092 4.1326356 -7.1434126 11.8559675 11.046951 16.332474 5.3528743 11.52341 -2.1711614 9.053396 -10.630877 7.8559813 1.4205935 6.7823334 10.067452	1,2-dioleoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dioleoyl-sn-glycero-3-phosphate. It is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) and a dioleoylphosphatidate(2-). It is a conjugate base of a 1,2-dioleoyl-sn-glycerol-3-phosphate.
250388	-1.7697735 5.1951113 -3.8906841 1.2812413 -3.8805373 -0.4550116 -0.5791389 0.4139396 2.2641885 -0.52398777 0.08275673 -2.4572701 1.7740132 4.601139 -0.303657 -0.813313 1.7921826 2.719685 -5.20885 1.2359624 -1.4141437 -2.6836274 -0.55060273 -0.064817145 -3.1891518 -0.7019899 -1.3355318 0.5627902 -1.1791205 -3.588324 -1.9788008 -2.0359428 2.883791 5.497766 2.866339 2.7955956 -0.76595557 0.4684096 -1.0488614 -0.26844534 1.7094175 0.8188915 0.22434428 -3.6141746 -2.4931815 -0.6333806 0.88513565 2.2140005 -1.539321 -1.2462691 3.4462628 -1.8662666 0.82088315 2.9454777 -1.4717791 0.09413222 -0.43679678 -2.839988 -0.8463879 0.04501417 0.3976919 1.196073 -1.1690326 2.7511048 -3.2164423 -0.28212968 1.3450341 5.363927 -1.0931283 -0.5285926 -0.82012475 1.9733956 -1.7973063 -2.9647834 1.3474984 -2.1709564 -1.3292375 3.3275986 3.9348252 6.1611686 1.9067564 -3.4718885 2.6066487 5.1345263 -1.092823 -0.39217192 1.7874035 0.24383707 2.7227268 -3.442944 -1.6997286 -0.045593046 0.039789237 0.13354787 -2.494716 4.1258173 1.580673 -0.704787 -2.3078852 -0.7691773 -1.9343249 -2.6059556 -3.803118 -0.86595255 5.1679964 -1.3831705 3.464488 -2.017139 -2.6561255 3.8409457 -0.8864577 -2.1577811 -2.1588027 -1.580633 3.8511102 1.098217 1.6512603 -2.8486445 1.7123235 2.8297656 0.6226474 -1.7375094 -8.012087 -2.415904 4.080628 -3.7700636 5.735103 0.68498003 2.4823747 4.1753726 2.71146 -2.6906483 -3.8250644 -0.0027606785 7.654313 0.6859944 3.3418999 -0.024211004 3.1515958 5.6265645 0.2282212 -1.4048162 -1.2518926 2.810594 3.7756286 0.93914175 -3.799388 4.013269 -0.922999 -0.9926755 1.6739091 1.6536499 -10.274108 -0.32720366 -0.63146317 -2.0179749 5.531775 1.0208267 -0.11171347 -4.464445 1.0791094 1.5359789 -6.046533 1.2701732 1.5653411 -3.9905586 5.6968703 2.13139 -3.758885 -2.6522157 -1.7873619 -0.036443263 3.4291391 -3.0390542 1.0103571 -1.5107586 1.9736185 2.199146 1.7862132 4.613691 -1.0021979 -2.2220163 -2.5132616 -1.9432659 2.2583811 -3.541781 -3.3846295 5.4843245 2.0997796 -1.748537 5.7322702 3.8835506 0.45926216 -2.4842896 -0.8536515 1.3508093 4.9259944 -1.6410663 -0.21132755 -0.2652452 -0.93574077 -3.8079445 1.9582663 4.353713 0.69177425 2.4018183 2.0520256 -4.484794 2.8442461 1.9145937 2.5761712 4.58403 3.5969143 0.19751832 5.739134 -0.4393351 -0.12465958 2.1243515 -1.173925 1.5874089 2.7229786 -7.6483545 -1.0645999 -1.4214604 -6.021034 -3.3371332 2.0898383 -3.7608306 0.40710017 -3.3010492 0.27670154 3.3192713 2.1853783 -1.0720911 -0.016437078 -0.72997874 1.5782573 0.88085485 2.1899786 -1.9667791 1.7350968 -5.098848 -4.136626 0.9911019 -1.2103351 -4.1409826 2.0905507 1.4385633 -0.80834925 -0.73916876 5.9129605 1.0232584 -0.8104472 1.3379768 -1.2002326 2.0387976 2.0843794 -2.7151155 0.7485907 -2.2311013 -0.8677786 -2.5811129 -5.5826488 2.3644958 -3.6835067 -1.244202 0.8439382 -0.2930792 1.4956521 0.15142274 1.7922982 0.12081624 -1.3755682 4.3808017 2.146842 -1.3453362 3.201048 2.7501025 -0.6409372 -4.2544494 -3.5757973 -3.4016743 -2.3929121 2.890161 4.4567423 -3.1646054 -3.5665035 2.6255662 3.2163632 -0.10448918 0.12996577 -1.7742262 6.1193557 -1.7807435 1.1501749 -2.2790594 3.2433028 -1.566351 0.8972918 1.7174873	5-hydroxyisouric acid is an oxopurine that is 5,7-dihydro-1H-purine-2,6,8(9H)-trione in which the hydrogen at position 5 is substituted by a hydroxy group. It has a role as a human metabolite and a mouse metabolite. It derives from a 5,7-dihydro-1H-purine-2,6,8(9H)-trione. It is a conjugate acid of a 5-hydroxyisouric acid anion.
5472	2.151777 6.874125 -3.755379 -2.726569 0.70683235 -3.0379844 -7.970786 2.0171714 -4.548239 1.4415135 3.3034065 -3.4723728 -0.056095988 7.582486 1.4251764 -0.55737877 3.705578 2.4039283 -4.275211 4.1151066 -4.1131563 0.94378215 -2.4048076 -5.4790626 -0.045914352 -0.044594646 -1.6274937 7.1894813 -1.50944 -1.459737 -0.80949396 -0.26132068 3.414548 2.9857624 -0.10871034 2.7202158 3.155838 0.82576317 -2.3054051 -1.4356308 -3.6388438 -0.82265085 4.79255 -1.6550065 -2.2083316 -1.8226244 7.327707 -6.3467927 -1.3234503 -1.3299522 3.3731976 0.47989744 3.927722 0.7648165 -2.92845 1.3957198 -2.2945528 -3.4984245 -4.6807785 -1.2821268 -0.049734153 -0.86346734 -0.29678252 3.8103137 -0.6813238 2.3185954 -2.3178923 0.75137055 -2.023303 2.4957893 0.11820614 4.397553 -0.48381445 -2.142886 -0.34858692 -1.9208956 -1.7330428 5.9860296 7.6673617 5.6735454 1.2537112 -3.1989565 0.91418576 1.1007895 -1.0724756 -2.0726638 2.0799768 -0.82879245 9.892189 -2.445609 -1.4795645 -5.3191805 -1.8337555 1.2660301 -1.8956957 3.4812303 -3.9032817 0.55554336 -5.5646906 1.3058813 -0.13690963 -5.8474555 -5.7433963 -2.6060753 2.9728985 1.2027491 -0.7916325 -3.0942614 0.40697923 2.167069 -1.0239635 -4.141989 -3.2165198 -2.4551198 5.258884 -3.7725353 2.3889608 1.4831988 -0.49813515 5.1416326 1.166631 -2.619953 -3.7137256 1.2941008 5.958188 -5.496016 4.6159835 3.6929712 1.6065378 3.282854 4.259241 -0.75159335 -8.373014 3.569242 6.51289 1.9636548 -0.38903567 -2.2199335 0.33342874 3.2464316 -2.8472803 1.1291654 2.0052345 2.629383 4.6297855 -4.8570995 -2.7970486 3.7328656 -6.168451 1.9174296 5.8375854 -4.971809 -5.810889 0.6946188 -1.593755 -1.1277715 2.8533897 0.101793826 0.0053028204 -5.6720324 -0.09053971 -1.262817 -7.597252 -3.1804132 -0.20226476 -4.1112328 8.619579 2.8867993 -0.06689869 -2.546036 -2.9558983 -2.1668768 6.458051 -1.1149493 2.7187886 -3.0872087 0.91180116 -0.3097499 -5.6762357 0.7750143 6.7402105 1.0365734 -3.2337165 -2.7537937 4.8914423 0.3437088 -4.046839 3.0916348 -2.7449663 0.27202326 8.562856 -1.5305654 1.2411149 -2.261696 -5.3603005 -2.3014581 1.6231486 -1.7542138 -1.5025923 -0.3329593 4.802531 -8.420736 3.363467 0.8494034 2.7126963 2.3017423 0.63275886 -2.2272012 4.070415 2.0770054 -0.4120165 5.3180294 2.512184 2.153889 4.2239194 0.9154965 -1.0087662 -0.4513025 -2.7720702 -1.4724429 5.6006875 -7.50165 -4.0364575 -4.1774173 -4.613784 -1.2994007 4.428524 -4.577779 1.0445231 -2.7103612 2.5843203 3.6861181 3.3910666 -0.5349127 -0.4945178 1.2592031 -2.2006137 1.3565949 1.0835907 0.98333 -0.2267603 -8.034775 -4.0745454 1.2469995 -3.0423818 -0.96507776 3.902143 1.8758715 -3.6040092 2.4427624 2.5222416 5.906912 4.772029 -2.2931328 -4.679595 -0.9478271 4.2853236 -2.2678955 1.0998683 -6.351902 -1.8950002 -0.86683786 -4.7351832 3.5859652 -5.666887 -3.2337275 -2.5373428 1.0912775 1.303879 4.7931194 0.822138 -0.943696 0.6833526 7.0553837 8.373022 -5.8699355 0.82207936 3.1073174 -5.2420273 -1.9078968 -7.689082 -5.0789695 -5.07291 3.961979 0.9147238 -2.1784909 3.4159591 -0.8345281 2.180196 -1.2373978 1.014501 1.422617 4.82325 -2.7962453 2.5628328 -3.630659 1.0471929 2.3526266 0.04309073 2.1624022	Ticlopidine is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group. It has a role as a fibrin modulating drug, a hematologic agent, an anticoagulant, a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a thienopyridine and a member of monochlorobenzenes.
12243705	-0.43599278 3.389691 -2.1333606 -2.4274802 0.40579695 -3.1091304 -3.7113264 2.6966176 -0.68270046 1.6792582 2.0066655 -3.9911282 0.519228 2.6523602 0.66543883 -2.1538482 1.2613388 -0.5476921 -5.6723423 2.0250654 -1.6119792 -1.2061146 -0.89574116 -2.1414366 -0.22943065 -0.6463936 -0.5595499 2.7288795 -1.067872 -3.5041962 0.18501857 -0.19092989 1.3833302 2.3750465 1.0297176 1.936855 1.0976151 1.6918199 0.6728195 0.82317203 -2.013353 1.6693032 0.47393125 -2.1663954 -2.944961 -0.8950995 2.3213003 -1.4020989 -0.62948 1.2819852 3.1066945 -0.941576 1.1039164 2.060306 -0.30355906 -0.7862414 -0.67938066 -3.0925949 -2.8008258 -0.6607789 0.2480589 -0.5785743 0.36517173 0.67274666 -2.5128334 1.6772226 -0.18738165 1.6452318 -1.3246032 2.0475645 0.6598933 1.179849 -3.236346 -1.1540165 -1.5081407 0.22283758 -2.2413049 1.4605714 2.6924233 4.637558 0.013459876 -1.6091431 0.44162866 1.6370009 -1.078712 -0.2870859 0.54375315 -0.8237033 1.8260744 -1.3160042 -2.692155 -1.6279279 -0.030753113 0.73461723 -0.65632784 0.39413533 0.33974665 -0.05352162 -2.403063 -0.354181 -0.59611905 -1.982586 -2.4125338 -0.92156017 1.6592528 -0.36350483 1.1034944 -1.9204686 -0.03231226 0.7271126 -0.39824355 -0.97336483 -2.2008722 -1.5084264 3.4760888 -1.591509 3.2805526 1.6166611 1.0748438 2.6208127 0.8609714 -1.1918905 -2.5730007 -0.20084861 2.0229552 -2.5557134 3.9917047 1.4949431 1.0945494 0.64817977 3.6897988 0.6872166 -3.8625984 1.9259264 3.710921 1.0784149 -0.50873315 -1.7007928 2.5427585 3.892372 0.23142831 -1.0043529 -1.4217422 1.3992699 3.9603317 -3.6565747 -1.1136563 2.0519233 -3.8770607 0.55149734 3.5184526 -1.3538203 -5.522597 0.48459458 -0.26995414 -1.1999103 2.4372203 0.34151036 0.99964416 -4.0062265 -1.1924456 -0.7070327 -2.280306 -0.9323743 2.1634235 -2.9789395 5.1706166 2.0720854 -1.2581118 -1.3055375 -0.8320505 -1.3239901 3.8416808 -0.20217122 1.6271669 -1.8712546 1.3737792 0.545088 -1.2439001 -0.9662623 3.0588675 -0.7705331 -1.529282 -1.1485187 1.9198842 -0.38169712 -3.1593254 1.280003 -0.55023825 -0.14393885 4.7239304 -0.12703843 -0.65492827 -1.0604624 -2.7469583 -1.1170582 0.18671907 -0.9395877 0.038221683 -0.5918795 -0.30134758 -3.9458554 -0.17145763 2.259396 -0.70088553 1.320724 1.463125 -0.42226383 4.0789323 2.7294152 -0.13893472 3.577684 1.5947349 2.015569 2.5455496 1.4700718 -0.81125504 1.8017292 -0.4578364 -0.70152706 0.527741 -4.431173 -3.7092829 -0.45971167 -3.5209587 0.61389744 2.3840473 -2.6546652 0.38356203 -1.8982038 -0.1657519 3.927132 -0.54773295 -1.4315956 -0.27099162 1.6990527 -0.050050646 -0.8102027 1.6392611 -0.08808175 0.44103575 -1.5042821 -2.4201846 0.87641174 -0.5688462 -2.605075 2.5298078 0.9995647 -1.5571721 -0.07051062 1.8008448 1.309734 1.3630371 -0.3523793 -1.5407699 1.753475 1.5580453 -2.5681074 0.8860538 -3.1334136 -0.3580108 -1.6911671 -2.5285687 1.4549181 -1.6929853 0.27996716 -1.0470625 1.6352774 0.09448813 1.6567837 0.16776423 -0.06377811 2.4149728 3.221192 3.4413142 -3.0548463 1.8126569 1.738511 -0.762077 -0.5298169 -1.9659041 -2.881323 -1.091567 1.6992154 0.90535504 -1.9698263 2.0259538 -0.5227748 0.50007 -2.0757227 2.0977864 0.20238666 1.6627034 -1.4741671 0.781041 -2.5646 1.1419915 1.8094649 0.00034327805 2.3700125	2-methylnicotinamide is a pyridinecarboxamide that is nicotinamide substituted by a methyl group at C-2. It has a role as a metabolite. It derives from a nicotinamide.
71668280	65.93186 162.26198 -25.493708 3.2133896 42.137833 -182.81522 -52.32229 115.732544 102.594925 66.66656 82.35449 -120.56551 -21.48961 169.63089 29.107298 -22.811945 62.071728 3.2342222 -255.57654 123.159775 -91.08896 -96.98638 -145.55696 -50.763973 -109.22728 0.11664694 -32.61365 118.851105 -14.6503935 -106.13359 13.02105 32.50018 35.594738 75.601036 151.17514 5.8040943 28.926579 86.11673 -0.989288 -76.96376 -62.69731 71.52273 -7.8543158 -45.98072 -101.94859 -11.249786 43.147602 2.5775905 16.513638 44.63681 117.08541 -60.852448 56.456383 67.227036 86.29487 -55.554928 -34.760128 -54.244507 -100.418976 -58.228558 31.048723 -31.931435 47.31189 101.3567 -69.71389 -10.289412 11.408568 49.91637 45.3674 3.605399 10.3277 30.133585 -126.46683 47.942955 -9.27826 18.43538 -138.69055 122.77298 56.024395 62.478302 -45.32127 -91.072754 39.918297 52.154217 -41.531418 -14.661887 118.925606 33.977753 105.20349 -107.737274 -34.367916 -33.612885 37.007236 4.464806 -62.73219 7.224698 86.79928 -43.407722 14.677726 -28.691471 23.455042 6.023952 -133.91704 -16.234081 70.961655 -7.220607 57.47907 -52.788525 16.733667 132.37794 -95.92349 -21.676348 -31.788511 -24.707335 155.14857 -39.240314 0.8778526 -4.4851527 128.6602 71.44603 118.25115 -21.567616 -218.6238 -15.835879 115.142235 -142.11224 212.74489 84.498146 -26.067768 125.57058 62.822 34.99982 -156.99147 142.82388 230.15108 19.097904 101.954216 10.476491 117.9011 155.96489 32.87551 -33.6952 19.576118 79.14316 203.49448 -51.38459 -50.23062 203.49309 -148.67912 27.719496 139.36183 14.52256 -213.10754 -22.91951 -43.31423 59.505096 165.01187 134.13844 119.47727 -87.888306 -85.94268 -37.47592 -214.28781 -32.884678 22.900965 -107.14192 266.12207 76.90545 -86.783005 -38.177895 59.722954 -0.5309936 121.53885 -64.20631 21.978374 -35.090294 124.74643 31.160736 68.28447 73.29879 -21.33362 10.377194 -20.857151 -40.360382 107.79181 -32.972004 2.192295 -50.719444 13.390396 -61.803516 126.67302 15.591091 6.1292067 -21.013765 -50.20471 74.8817 -18.94532 -65.200516 -47.034767 5.1662846 -11.482723 -82.46875 71.12406 96.86742 88.73426 56.02753 22.552128 -89.44558 75.6593 87.21399 49.76971 42.78511 -28.423399 92.274895 -16.668562 93.70766 32.622936 70.20741 21.440634 -57.613583 -34.894634 -192.74843 -57.51448 28.581394 -91.85729 -105.21569 -54.59833 -59.659973 48.29616 -61.150265 17.654308 82.47626 10.944211 15.418436 -43.950066 14.906271 117.83577 -9.392248 -19.338238 -53.13427 28.466112 -88.58803 -62.16555 -7.625201 53.280804 -30.706749 26.371248 -60.881294 -14.088167 -29.666832 71.84925 68.43035 50.06901 -4.3379517 8.326615 108.957466 -16.62749 -175.30315 -52.777195 -25.612444 -50.714146 -25.4123 -44.958237 34.597893 2.4862864 -54.015263 17.909843 11.922812 2.6946976 13.424362 19.78737 63.846485 68.35881 -61.33065 175.69302 38.703342 50.049137 -101.80981 -8.201405 26.605177 46.09213 -104.760315 -43.154808 18.45683 37.216927 -131.80608 -16.21681 -75.3219 38.47948 -48.920288 3.9699333 -63.637276 148.05026 -51.366116 15.310581 -98.276535 -46.058224 24.886477 -5.276656 50.638	5'-d[CCCGTCCATAATCACTCG]-3' is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, eight deoxycytidine, four thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-C-G-T-C-C-A-T-A-A-T-C-A-C-T-C-G. (PDB entry: 3VW3).
132274118	11.442199 10.343827 -2.0902236 -1.4328562 -7.911397 -5.400016 -8.1435175 0.30074418 -1.3873518 12.417599 7.865823 -6.083045 -0.7508268 18.143497 2.4310465 -0.1371579 17.27573 -1.7944946 -11.899107 7.091258 -9.285185 -7.4741077 -9.38112 -5.5283284 -12.443114 1.5549965 3.53299 20.510807 -0.7775662 -3.548754 1.9840543 2.9188132 -0.58722675 9.438445 16.568932 -1.1630387 2.636066 1.7711987 -5.940333 -0.44172326 -6.2901077 -0.221076 13.363156 -1.0861254 -2.5621445 -4.3490777 5.556611 -3.302936 -1.8965402 5.4702606 8.91601 -2.9768167 6.8778224 -0.20759322 3.1395628 9.356544 -0.19832776 5.9756927 -0.29834747 -0.8932881 7.7925935 -9.065921 -4.457083 13.067203 -0.9552571 -2.108888 3.5316741 4.9123635 3.2356126 -6.6294293 -1.5645384 4.1223516 -6.350053 -0.7637561 5.387866 -5.0431547 -5.904586 15.569233 7.1979427 4.0922995 -4.840969 -1.7629899 1.2267516 10.617603 3.8790085 -7.959311 4.6014924 -6.340394 17.400288 -8.684219 3.985627 -3.5165567 -2.919396 2.5572498 -4.5673757 5.1889443 -0.46505705 2.5342188 -3.4348307 -0.2558179 3.965217 -9.909247 -9.936534 1.7983087 8.024392 6.155666 -9.592869 -1.2129841 -2.4435332 7.9549937 -9.620599 2.7969177 3.3514447 -3.9956083 6.10444 -8.201756 -4.973885 -1.7756127 10.470169 10.250798 3.013275 3.2042 -3.5823045 -3.6486144 6.444775 -13.346935 11.734187 4.650715 -6.0083575 11.039883 3.5449574 -0.19897835 -13.904288 2.5955262 13.327761 1.8600168 6.6726766 5.4004374 8.794537 9.817967 -7.7730308 -1.4004425 3.6547256 8.847529 5.0725703 -5.9788756 -9.191647 10.021452 -7.4950013 -0.4994238 -3.250025 -4.3050256 -11.276518 6.810691 4.4527254 -4.9232116 3.7389898 6.82202 7.4716086 -5.9507008 -6.5122147 4.3693705 -7.7336693 -6.0293865 -11.424723 -0.4895495 12.564873 4.6530747 -2.7104647 -4.3286047 -2.5345247 6.882454 1.844252 0.51519984 -2.3483827 -2.5414476 0.35355222 9.878422 -0.89584327 7.6950283 -0.38786477 4.269105 -7.6578436 -0.8522059 4.316923 -2.7814536 -2.476292 -2.436999 3.1523066 2.910576 7.74932 7.565171 6.7504807 -5.674426 2.5961194 6.88858 6.5885377 -3.789257 4.3545804 7.600001 7.021615 -0.76177573 6.3506875 7.834459 3.0289986 4.8944297 1.2864354 -5.8992057 3.3205006 4.032832 4.5613 -0.16189592 -5.0131664 -4.5571218 1.6583235 4.3842273 3.0704522 -6.1272163 -0.016440742 1.3186884 5.9504213 -7.348914 -2.5593793 1.4023236 -2.807012 -9.39759 -5.7915673 -1.8208687 0.40676323 5.769355 0.73087037 -0.81866515 10.475941 0.9070891 2.659326 1.6583776 5.0264606 1.319885 -0.88188565 -12.328788 -7.3714547 -6.0168233 -6.1808558 0.0058148205 -3.9088178 4.208891 0.6032971 3.120523 -3.781411 -4.806008 5.0703173 6.7659097 0.31519175 5.347348 1.1424992 7.847862 6.983846 -7.2292504 -2.7803528 1.4167708 -8.106531 3.9801228 -6.4861774 -1.7278286 -10.369637 -3.764316 4.587207 -2.3696604 7.2902894 3.3782983 -3.2010124 -3.263156 -3.919939 8.105399 6.5450473 -1.2241857 -2.2500558 0.802855 -1.78309 -7.792101 -15.0922 -2.2498891 -3.7686608 0.91681254 1.5326178 -9.446898 -15.220305 -5.3875074 12.68189 7.2480664 1.2063974 -1.3108749 16.585058 0.9465243 -2.48216 -14.806103 3.0725236 -1.7019948 0.20955762 6.064319	(1S,3R)-dihydroxy-(20S)-[(5'S)-(2"-hydroxy-2"-propyl)-(2'S)-tetrahydrofuryl]-22,23,24,25,26,27-hexanor-1alpha-hydroxyvitamin D3 is a hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has a role as a vitamin D receptor agonist. It is a hydroxycalciol, a member of oxolanes and a member of D3 vitamins.
9548820	-1.4746097 2.7027328 -1.7311926 -0.5457807 -0.58503187 -2.7639813 -2.6970017 1.725803 -2.9911015 1.5162556 2.8546395 -2.2781515 1.5867475 2.553864 3.4217787 -1.2857378 0.65725905 0.114937365 -4.3875446 2.2829525 -3.350592 -0.3105711 0.8591374 -2.602427 0.41255626 -0.12994233 -2.2402933 3.36751 -0.6785529 -3.1104143 -1.5679562 -0.9002072 2.1233795 1.0245886 -0.5821046 1.3403157 1.948546 -0.23117386 1.2640771 0.15580538 -1.8538771 1.1916493 2.0693016 -2.304033 -0.9972335 -1.339219 5.288457 -2.9414973 -1.6300218 0.87082 3.7453399 0.16674224 1.4414114 1.0930525 -1.1168497 -0.056477264 -2.772612 -3.210106 -2.7391179 0.74331576 -0.7505853 0.18736592 -0.519142 0.71903574 -1.491619 1.7558278 -1.0061394 -0.2248778 -0.6928216 0.8031221 -0.4113033 2.3112688 -0.5360457 0.6816126 -1.278015 0.1715397 -2.1489708 3.3537645 2.2431765 3.4479928 1.3869997 -0.93396604 1.4919428 -0.19577633 -1.4180188 -0.8412177 0.93836164 -2.673307 3.6723144 -1.4625039 -0.30381188 -5.203828 -0.24384081 0.19032955 0.59865034 0.7073584 -0.024848238 -0.62161934 -4.0339785 0.08345275 -2.2890518 -1.8757921 -1.6451427 -1.2775443 2.2744675 -0.08722691 0.91232455 -2.8066657 0.91654307 -0.0083507 -1.1696348 -1.5625818 -2.0399058 -0.93841296 3.2520566 -1.063026 1.9941067 0.25971308 0.8371568 2.7622876 -0.76996094 -0.6013341 -2.5288186 -0.36543363 3.62389 -3.0249846 0.5380416 3.8022306 0.3999477 -0.11391561 2.7623746 0.10820457 -3.745578 -0.24619646 2.7879527 1.7926394 -1.3352233 -4.150725 -0.7201314 2.1741238 -0.5583553 0.9459058 -0.0052173696 2.5626285 5.724473 -2.206533 -0.8472681 0.65766823 -2.7868361 0.7958006 5.6732492 -3.6165938 -5.9540825 1.4920532 -1.8147062 0.61197126 0.7603798 -0.35547316 -0.98649716 -4.651082 0.69041604 -0.9308966 -1.8879645 -0.2181103 2.902905 -2.0162206 5.2012024 1.9479856 -1.2153591 -1.6472958 -0.57225883 -1.8554024 2.6449544 0.101774156 2.8000886 -1.9834757 1.9674137 -1.4581562 -3.2980604 -0.131105 4.4908476 -0.27423888 -2.9145105 -0.7083781 1.6578462 1.3560508 -4.628974 1.6071265 -2.2102222 -0.031300984 4.24534 -1.2854513 -0.33630127 -1.5747213 -2.413602 -1.4625001 2.5626612 0.04576976 -0.44973302 -0.75519586 1.5064787 -6.0012856 1.7890078 1.3555347 0.6673142 0.6669824 0.14959092 -1.6511995 3.0186107 2.3708427 -0.50458676 4.244889 1.1437806 1.1687164 3.547548 1.2621636 -1.8207759 2.946082 -0.2687878 -0.80156934 2.7610817 -5.647376 -2.911903 -2.8479831 -3.816979 1.0907081 3.0794063 -1.3241152 1.4626479 -1.3079838 2.3376195 6.1995783 2.0031533 -0.8330931 -1.6285152 -0.6919148 -2.57092 1.8109596 1.5325626 -0.5797615 -0.008023061 -4.292438 -2.668885 0.4729867 -1.6565762 -1.2033887 2.1378226 -0.6276903 -4.067782 0.9119478 0.3813959 3.1395173 4.1429048 -0.34365276 -2.215264 1.0491921 1.8116497 -1.838825 0.01661028 -3.8185067 -1.5754924 -0.41873068 -3.1477928 2.357356 -3.2862847 -1.2772858 -1.6986938 -0.26306617 0.8245852 2.9335072 0.5562657 -0.9688861 0.47953567 4.501121 5.2353783 -2.8636785 2.2761488 4.000523 0.78287244 -0.8577276 -2.8652172 -4.4162097 -2.5941782 4.7437963 2.2536166 -2.0978258 1.9554427 -0.5168084 1.9286096 -0.09197056 0.68865937 0.46478283 2.6470766 -1.4658304 2.0615017 -1.0966737 1.2341402 -0.22892436 0.2763226 1.3874744	Isochromenylium is an organic cation that is isochromene with a protonated oxygen. It is a mancude organic heterobicyclic parent and an organic cation. It derives from a hydride of a 3H-isochromene and a 1H-isochromene.
3033889	-1.6450036 4.2850914 -0.84434736 -2.7761016 4.0274663 -2.126651 -3.0686004 5.3588247 -4.7509737 5.7694454 7.7216353 -5.9681845 2.879722 1.8038987 4.521745 -4.40095 -0.10064667 -1.8965621 -9.951775 4.2866135 -7.0169735 -5.146031 -3.9495316 -8.297207 -2.7331722 3.6263971 0.31957042 4.1457033 -3.4876626 -8.5269785 -0.89168644 -1.292943 0.04806249 7.385814 3.9952636 4.8200536 -2.5773542 9.888348 1.5198989 2.7013671 -2.9205813 -3.3178148 -1.5409408 -1.2239313 -3.3077016 0.5944095 5.173953 -3.4753191 -2.853259 4.1121435 6.3636217 -1.5213691 6.103458 4.5046287 4.07521 -1.5028346 2.6754766 -0.6242971 -3.6293535 -2.5237644 -0.97187984 -1.1506972 3.685336 4.277676 -1.1694499 3.242391 1.3367751 -0.673411 -0.63751763 0.16483222 0.6586666 -0.5398644 -4.874756 3.1554632 -3.875548 -2.4134483 -3.1548917 1.9597352 7.3356094 3.0090997 -2.6634572 -3.2250216 -1.6653228 3.5237045 3.3416157 -1.9805454 1.2533189 2.8215213 5.2090755 0.7462824 -2.7455564 1.7319026 -0.44819862 2.1687183 -1.861968 -1.4036243 3.1629 -3.2731123 1.8348329 2.4946861 1.0310217 -0.505622 -2.406845 0.36668673 -1.8847588 1.9811398 1.9522805 -3.6817796 3.065211 3.6273823 -9.238051 0.40093166 -6.090239 -2.0992901 0.66361403 -1.364493 -1.528589 1.1888617 -0.7242334 6.5486336 7.1744814 -0.21062787 -4.000764 -4.418905 5.6689177 -8.799441 7.9741364 4.0797267 -1.4075559 5.623603 6.1322465 -4.7913976 -5.412741 6.8716035 2.2916896 0.82504076 0.36750895 -5.268703 7.1603775 2.099587 -1.9305475 -0.87677974 1.7407806 5.3772407 7.5110188 -5.499813 0.412386 6.811818 -7.8343625 0.14883664 3.458898 -3.6289196 -5.1141834 2.4468818 -2.041999 -2.5053363 3.4448552 1.6959484 4.9252653 -3.4227219 -4.991909 0.8037485 -6.828638 -2.124773 7.4961176 -2.486109 6.731026 8.576403 -4.571975 -0.72526824 2.283606 3.1894002 4.0647645 -0.2057184 4.0745664 -3.2022367 10.062708 3.752313 -7.404162 -2.8988707 3.8933456 0.07975754 -3.6483974 -1.3362523 3.8849592 2.0820622 -5.7181034 2.357522 1.3768437 1.1234306 7.240077 4.809654 -1.2301563 -0.36554182 -4.085454 -0.90399694 1.3085057 1.1378943 1.1964566 0.08048357 -3.6577573 -6.009429 3.7096055 4.1669483 -2.0093083 -3.3872902 0.48194507 0.018194437 2.411807 3.9372947 -4.917471 6.011615 3.974804 -0.7589048 4.0384684 2.1297326 -2.7369874 3.943901 -0.18884453 -1.4960673 -0.4552996 -1.6541448 -5.634603 -0.2476904 -6.524761 -1.8187429 6.675707 -2.953945 0.08511029 -1.4462327 -1.0841415 7.4748073 -1.478553 -3.570138 1.3456684 3.3410454 -0.71446115 0.22672743 0.7429043 0.5878587 3.6842265 -0.9735854 -0.13864294 -2.0186906 -0.48689178 -0.2662769 5.4055066 -0.6903339 -4.811822 4.6683583 2.7090235 4.274185 5.422801 1.9384724 -5.38195 -1.5465534 7.004259 -7.887736 -0.3664327 -6.9550858 4.0482006 -3.114866 -2.5001354 -0.32992437 -1.3441753 0.7540491 3.2677732 2.9920688 6.203515 4.931297 -0.6062518 -0.48177856 6.2195683 6.85061 8.6886 -4.987481 2.191979 2.4129202 3.8825324 -2.6922653 -8.681697 -4.3625703 -5.31392 3.8820257 7.278756 -0.77873755 3.8870265 -0.56172943 5.3657813 1.0640742 8.716774 0.6458795 3.7083087 -1.9960101 3.7360694 -4.791058 1.6798413 4.5273714 3.9296443 1.5496782	Ranitidine-S-oxide is a sulfoxide derivative of the drug ranitidine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of furans, a tertiary amino compound, a C-nitro compound and a sulfoxide.
445420	5.810058 8.431015 -5.583203 -0.0060847104 -4.771248 -4.6607122 -9.368706 0.06366578 0.10947241 9.772258 2.6063275 -2.1720154 -0.30890372 13.261568 3.1450417 0.29680523 8.867078 0.45370796 -9.796788 8.67874 -5.782343 -11.035337 -9.988242 -0.109681204 -6.430494 3.2054188 -0.6467061 9.678793 -0.17491339 -6.6563277 0.96413505 -1.6560334 1.0434742 8.603719 10.171687 -0.29246393 -0.18714193 4.5315704 -5.4528246 -1.4620161 -4.117396 5.588002 11.549758 -0.5510737 0.22152163 -5.1696043 3.1784284 -3.6774793 -2.817052 3.3033798 7.640221 -5.3505373 7.0892577 -1.7688856 1.815624 6.6968775 -1.7379539 2.4987376 -3.221163 0.48988158 7.4227514 -4.90128 -3.5931168 11.466147 -3.8635678 -2.2557635 1.0303994 9.2578745 -0.5456641 -4.4931645 -2.650978 4.999117 -7.173161 -3.4818625 4.7842917 -4.7432003 -3.4875252 10.0886 6.150844 7.3914 -2.8810358 -2.4728796 5.77069 8.444472 2.3311043 -6.9736514 6.201363 -5.695425 13.844629 -7.059342 1.0427206 -0.2616169 -2.3382978 2.7703063 -7.1183953 6.668211 -2.3155994 0.48969394 -4.852857 -3.383787 0.83378434 -11.200976 -9.865031 -1.0615783 12.961487 1.9208921 -1.2035863 -7.2932215 -5.5144625 6.0133123 -4.7969146 -0.76249623 -0.06342572 -1.4949485 11.275169 -4.942707 1.3761878 -1.2641106 6.954357 5.012974 2.6758156 -0.7029715 -6.463949 -2.1912863 10.239844 -13.568707 12.28602 2.63411 -3.3893147 10.202326 5.8487554 4.426501 -11.788167 4.9525175 14.907266 2.7622752 5.5668163 2.8456059 3.8112223 10.499192 0.086833425 -1.3345009 -1.0094715 4.9422913 4.4188313 -2.360228 -4.925204 6.6410627 -6.7153354 -0.2777634 0.15541197 -2.1124806 -11.176269 2.3379433 -0.18256119 -3.2223675 8.845843 3.6269467 2.851841 -7.5939465 -5.1203613 0.30148143 -9.423358 -2.3505645 -1.5102024 -3.4631262 11.350861 5.529364 -8.023111 -6.2134175 -2.5289836 3.5756288 5.1396847 -0.8795642 -0.74430656 -2.7156892 0.4534018 7.014748 0.08114215 5.958673 -0.73474205 3.2505045 -7.5856085 -2.6644788 4.802053 -4.5364113 -6.535326 3.2291203 1.7284948 0.22452933 9.187257 3.55061 2.0610552 -1.5477173 -0.536649 1.4029748 6.106163 -0.9007418 1.3398169 3.9807692 3.8470628 -6.23225 3.6825812 8.78959 3.5968711 4.0223503 3.8195117 -5.7075286 3.2030935 5.179845 4.7506166 2.3981547 0.8517704 -2.8463323 3.1970332 3.4139304 0.023598492 -2.29293 -4.3377814 -4.7585998 5.3618965 -9.644412 -1.5742043 -1.493439 -5.1575127 -8.431168 -2.324939 -1.5048934 -0.5046838 -0.4312171 1.8621571 1.3481025 7.838593 -3.1476011 1.506036 1.4681023 2.4015398 1.1636523 -1.7600038 -8.360018 -2.9505565 -6.5500565 -7.3660383 1.5903558 -4.184974 -5.3169894 0.623887 0.68933845 -5.7314696 -7.695351 5.7330084 4.4194145 -0.7065718 5.3524227 1.4635918 6.108688 8.075538 -5.457698 0.047668092 -1.4534587 -9.199928 0.5210414 -9.720666 -0.7695058 -8.585732 -5.6211405 2.2792637 -2.848943 3.7966518 4.692718 0.33098462 -0.06907325 -4.0639677 3.6150098 5.7632766 -6.3727493 1.9674616 2.13473 -3.2998805 -4.259735 -9.82421 -4.3058333 -2.144765 6.8337507 3.2185245 -8.91464 -8.93441 1.2313204 5.6463947 3.9811678 -2.0337527 -5.132487 13.6992235 0.22483045 -3.2855906 -12.958533 5.0411415 -3.827308 -2.2578993 6.587849	Latrunculin A is a bicyclic macrolide natural product consisting of a 16-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica and from the Fiji Islands sponge Cacospongia mycofijiensis. Latrunculin A inhibits actin polymerisation, microfilament organsation and microfilament-mediated processes. It has a role as a toxin, a metabolite and an actin polymerisation inhibitor. It is a cyclic hemiketal, an oxabicycloalkane, a thiazolidinone and a macrolide.
54680871	-2.1372578 2.7877672 -1.6797764 -0.4605507 0.84816635 -4.5596256 -2.8458495 2.027816 -0.7178471 0.053692073 2.2067084 -2.9795618 1.0868711 5.98532 2.7512248 -0.98341566 2.0375926 1.0963393 -5.6060815 2.9288073 -2.9385586 -1.3366354 0.62620854 -3.1406376 0.6726376 -1.6459901 -0.54304963 3.5549495 -1.308915 -1.9854476 -1.9884112 -1.0070812 2.728354 2.011698 0.49739993 2.770386 1.4394029 1.4203514 -0.22356097 -0.74975544 -0.068373814 1.7615442 0.7851037 -2.9741356 -0.8870828 -1.184201 4.3977776 -0.99112004 0.75677025 2.058886 3.702579 -0.00904686 0.9840494 2.1776986 -2.490453 -1.2470621 -2.710678 -3.9898512 -2.6404843 0.018964138 -1.790834 1.3529181 -0.46409148 0.42337146 -1.4374127 1.1616349 -1.3891828 1.3986405 -0.7680256 1.3884658 1.0686657 1.4254607 -0.66237485 -0.17027822 -1.150643 -1.9182847 -2.6637433 4.372063 3.557898 4.858827 1.948703 -2.7848885 1.139254 0.26410034 -2.0289452 -0.7273388 1.1072425 -1.2800617 3.5180871 -1.6351869 -0.70855224 -3.5246909 -0.049619213 1.157742 0.69244754 1.1101778 -0.57646704 -0.21135908 -4.5460973 -0.23927468 -2.1684952 -2.144811 -3.922007 -1.4825894 3.2745488 0.20454545 1.0663667 -2.955878 0.6428308 0.042194307 -1.7348188 -3.5768034 -2.355402 -0.8267635 5.0192943 -2.6632009 2.9632256 -0.6575541 1.0756748 4.090162 1.5901661 -0.6022915 -5.222349 -1.8492041 5.4677444 -3.490643 2.9631593 2.8401394 0.40936154 1.5122966 3.203342 -0.008271009 -5.1754794 0.2986914 5.567504 2.8420467 -1.3821298 -3.3190703 1.1582376 4.749764 -1.4993153 -1.2569762 0.21867068 3.5231853 6.5973654 -2.3300347 -0.3188278 0.58956325 -3.5458245 0.96068805 5.3047504 -1.7426786 -9.848743 0.9190538 -0.9672308 0.28207478 2.9911342 -0.67625344 -0.04408748 -5.4512916 0.0073448047 0.38473076 -2.4637036 -2.5316048 3.2582526 -2.6471572 6.0298624 1.8886368 -1.529131 -2.5543668 -1.4634379 -0.7921803 4.0260067 -1.7549701 2.4498188 -2.089798 2.265612 -0.5983858 -1.8157252 1.5060775 4.3856235 -1.2955736 -3.3878284 -0.8833221 3.2723484 -1.935574 -4.505612 1.9528295 -0.7263175 -0.5811094 5.5187974 -0.8184577 0.033174384 -1.4052342 -4.316892 0.122615024 3.5329332 -1.4836664 -1.8249313 -1.4882485 0.6469164 -6.004366 2.1521654 1.5231197 0.19864719 1.2121274 0.6047467 -1.8873923 4.1902676 1.3833251 -0.2844779 4.7134485 0.4357154 0.9732871 3.8745852 0.35539258 -1.4673266 2.174436 -1.2675729 -2.212486 0.8638144 -5.8643055 -3.2813966 -2.2677054 -4.6119967 -0.6795071 3.3049939 -2.028189 0.74654305 -3.4246736 1.4263678 4.5210586 1.9422861 -0.31229377 -2.5866992 -0.7268134 -0.7227503 0.28162026 0.9014627 -1.1104265 1.5434284 -4.012827 -2.6756625 -0.17708263 0.11146212 -1.8888183 1.9278531 0.021974528 -1.636043 2.039862 2.495791 3.3235228 1.6567829 0.07412876 -2.5504384 0.51221555 1.7382451 -3.9242432 0.62294066 -2.9791129 -0.38740727 -1.8820977 -4.924896 2.3054 -5.2003627 -0.30699044 -1.2703216 0.35038763 0.4305594 2.180814 2.243973 -1.1171143 0.030775577 5.73295 5.0852265 -1.8294017 3.1404462 2.8722692 0.31119078 -1.6825116 -4.549747 -4.8853607 -3.3274386 3.5879571 2.3540695 -2.857454 1.7545115 -0.5058067 3.811973 0.007994592 0.30549377 0.71635705 4.641862 -1.9852759 1.1246138 -1.7340989 0.97376335 -0.8290262 1.0683839 1.8795537	4-hydroxy-2-quinolone is a heteroaryl hydroxy compound that is 2-quinolone substituted at position 4 by a hydroxy group. It is a quinolone and a heteroaryl hydroxy compound.
13918473	1.2165911 7.2336063 -3.9580443 -0.8733859 -4.0107226 -3.881396 -3.902862 1.5583551 1.3033433 4.8229394 2.153716 -4.7320914 -0.15224476 8.220126 -0.43108365 -2.155279 7.3937883 -0.9455695 -9.62383 2.5643473 -1.3231328 -7.3619866 -5.0723615 -3.000648 -3.8263204 1.2981521 2.889366 9.491803 -0.019086845 -3.3208976 0.713119 -2.4827027 0.6439647 4.6525493 5.689687 1.3311431 -0.39951017 3.0825834 -1.7384775 -0.3109767 -0.6297747 0.8548641 4.2636647 -3.9882429 -2.5254834 -4.7547216 0.57915664 -1.4976635 0.8207477 4.452249 5.8986835 -1.1719248 3.8963773 3.6808457 2.352762 2.5128255 -1.1812683 -1.2524738 -0.18280807 0.22353356 0.99426854 -2.4377131 -3.4322927 5.1088295 -1.0793811 0.2280111 3.8248405 5.311176 1.6413276 -0.6559617 2.2156398 1.9235873 -3.6427493 -1.186645 1.755111 -3.2622428 -5.569336 8.0447855 5.705435 4.5336337 -2.8296552 -3.321287 1.7361501 3.8765206 1.7668555 -1.9527247 1.5224054 -2.5383694 7.304853 -5.755216 -0.688375 1.8489041 0.21027304 1.3269933 -3.6759646 1.4193996 2.6900232 1.2790133 -0.9021308 -1.2039528 1.9238299 -6.928151 -7.943183 -1.0321416 3.6525424 2.324415 -1.3583117 -2.0575836 1.0148394 1.5728046 -3.0911632 0.5810335 -2.519079 -2.2642186 4.5322065 -3.4817762 -0.2808832 -1.3537924 4.0203443 5.5703616 2.4038994 1.0733075 -3.3099935 -3.8952057 3.3509417 -7.306906 7.032589 1.5969825 -2.058133 5.3112435 4.2450104 -0.29684013 -7.3270664 2.1802187 10.584777 2.1250737 2.9089992 2.364857 7.1399665 8.737985 -2.407236 -2.6577723 -2.141148 5.7785997 6.2240434 -5.364089 -3.0882027 4.15821 -5.7440796 -0.6879793 1.4140425 -0.7708433 -11.948293 2.83453 1.1250687 -2.371108 6.6671042 3.725256 2.79159 -6.184441 -6.096959 4.0695686 -2.4268417 -4.6079006 0.038283467 -0.98148614 8.121738 4.8448987 -4.597084 -2.2499354 -1.9216404 3.6424942 3.6672864 -0.73709255 -1.3831971 -2.4225683 3.4550123 5.680965 -0.114672825 2.9782643 0.34096083 0.43089333 -6.8289423 -1.9267273 1.4759648 -2.5135567 -4.9731994 1.9529719 3.4420226 0.58929026 2.4091578 5.056735 1.719723 -0.21530968 -2.6300523 1.1114167 4.6941447 -0.24150962 1.799156 2.5582516 -1.0051298 -5.9527583 2.0178182 6.0665483 0.16309822 -0.35177165 0.7244593 -3.2203555 3.4764242 1.6314574 2.2291064 2.8434255 1.5396271 -4.946698 1.6238033 0.91146564 -0.1829547 -1.8970796 1.3337873 -0.69092226 1.2376462 -2.087365 -2.8566163 4.064738 -6.3498783 -2.700703 0.70548403 -0.73393637 -1.4913827 -0.21235138 3.1605248 1.9619195 2.9920118 -2.8442194 -0.26266503 0.35785928 2.86318 -0.8784831 -1.0483323 -5.1349087 -1.4779718 -3.9367993 -5.2348876 -1.0686232 1.1276436 -2.3273697 1.012975 0.37352774 -1.4211658 -2.0220861 4.3117466 4.245584 -3.2537324 2.6765494 0.7386864 1.4522786 5.692283 -5.231774 -1.3837066 -1.291248 -1.9446055 -4.359639 -1.9091687 -0.95243555 -5.6123767 1.466986 2.265985 -0.51534224 1.7837795 0.38126972 -1.7965491 -0.6353504 0.33583957 5.488615 1.8740828 0.14752428 1.0759027 2.0368207 1.7751325 -2.8726883 -11.299396 -1.3873205 -2.303533 2.2421167 3.4218802 -4.6362724 -4.4709225 -0.7931373 8.276986 2.254493 0.15182602 -0.4995424 8.924778 1.3282626 0.11742063 -8.624391 5.6002374 -2.95411 0.4668607 6.2819896	Isosecotanapartholide is a sesquiterpene lactone isolated from Artemisia rutifolia and Artemisia iwayomogi and has been shown to inhibit nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a butan-4-olide, a sesquiterpene lactone, a methyl ketone, a secondary alcohol and an enone.
11222	4.387432 6.7849555 -1.5592515 -2.888691 -5.9059596 -8.362901 -4.9576235 -1.8705785 3.3282132 8.359941 5.5966783 -5.606603 -2.4548438 10.430764 1.7555465 2.2286031 11.008839 -2.2305815 -10.57746 7.7619286 -5.6885986 -10.101686 -10.29007 -1.4653424 -8.050842 1.7897618 0.3614919 13.675502 -0.0009922683 -4.594161 0.14211054 -0.080288135 -0.23507978 5.881266 10.512267 0.80158645 -2.66582 5.824095 -3.9309587 1.2378196 -6.965698 3.0419884 10.382101 -1.0413609 -0.61334366 -2.6203997 2.188076 -0.8910042 -4.6516232 6.388404 6.3140464 -4.7939715 4.1697097 -0.32496136 3.6288705 6.060031 -0.35716805 6.7271137 -2.49115 -0.39862922 5.5273123 -5.53149 -3.6250978 8.8031225 -3.374048 -1.6492121 2.516241 4.5283184 1.688258 -3.6318905 -3.16146 3.8772995 -4.67077 -0.2812991 5.455722 -5.9206524 -3.0649922 10.149615 4.109185 4.308401 -3.5991037 -4.603899 -1.2395709 6.9288073 2.9105191 -6.586058 5.73069 -2.0963407 13.436545 -5.009426 4.524354 -1.3764579 -3.1594288 2.342923 -3.6771977 5.615062 0.17978504 0.20811473 -4.875874 -2.276855 1.5851268 -8.074473 -10.706131 -1.5936606 6.490386 2.9328475 -6.211281 -6.9197955 -4.90146 9.207817 -8.444746 2.092112 5.258873 -0.34940726 9.794188 -6.108004 -1.9798633 -0.46280035 5.394059 6.913501 2.4289443 2.8243668 -6.970733 -3.4342518 7.833484 -10.590388 9.110631 6.272047 -4.2535815 10.054248 4.092992 2.770222 -11.036234 3.5731509 11.683328 4.399085 7.109293 3.3951788 11.008029 8.270088 -6.4914412 0.98281324 0.8748196 5.476368 2.5913537 -6.081148 -7.4736495 6.6140504 -4.2610254 1.2814912 -2.2825613 -0.7974182 -7.3658824 0.94649106 3.8391287 -0.23256485 8.822239 5.124079 6.9570036 -3.3664918 -7.7329626 1.6250092 -8.404985 -3.5812087 -9.62009 -3.52968 10.997072 1.0183779 -7.1689844 -1.9199264 0.1628201 3.4981463 3.5037513 0.13791654 -2.4294002 -2.9882555 2.452652 9.286502 -2.5549703 3.5690522 -2.752534 5.2993803 -9.371629 0.1478351 4.94499 -0.7610368 -1.5758226 1.0159562 1.603651 1.9865745 8.620038 6.5279665 6.471644 -5.077876 0.7467396 3.4519258 8.829782 0.5625833 1.0415004 2.2237036 2.5305898 -1.2116289 6.3003964 7.695789 6.2126327 5.227 3.2863307 -0.5257332 2.165414 7.603444 0.6825639 0.04897031 -4.015657 -5.781692 3.7528937 2.368474 -0.9885032 -4.118 0.1250062 1.4253964 4.0964055 -5.083058 -3.6677852 3.1124375 -1.255818 -6.9037013 -1.4298221 2.0951133 0.43890172 2.673451 0.21932288 -1.2065008 4.2087483 -1.893639 0.8585227 3.4150581 4.029095 0.4804017 -2.0638635 -7.7053742 -5.282263 -2.1907058 -4.9594736 3.2477546 -3.9456568 -3.1953719 0.17161947 4.635494 -1.5557631 -3.4907036 4.277035 0.87960756 -3.3375528 2.245448 0.36029968 5.4681754 4.4586926 -3.7524614 1.3119276 1.9499551 -7.790253 -0.84007776 -3.375251 0.98605585 -5.2683616 -5.382198 2.3562317 -1.8943796 4.283543 -2.8380318 -1.6573677 1.3906608 -4.1494136 6.7448697 8.701945 0.95259446 -2.4840086 -3.5011954 -2.2045083 -5.893927 -8.503926 -4.1799145 -0.42139116 0.3619327 1.3139886 -8.390295 -9.825828 -1.0222262 8.61248 3.4581032 1.4008573 -3.4605844 13.252491 1.3883331 -2.0580707 -10.85904 3.5946496 -2.995307 2.9350367 6.316415	18-hydroxycorticosterone is a 18-hydroxy steroid that is corticosterone substituted by a hydroxy group at position 18. It has a role as a human metabolite and a mouse metabolite. It is a 18-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo steroid and a primary alpha-hydroxy ketone. It derives from a corticosterone.
91825693	-10.088889 28.565067 12.976498 -4.1584506 -1.9477584 -72.15636 7.846742 -2.516047 41.791004 14.99028 0.12941691 -17.578438 -34.69717 23.587137 17.726856 -6.7424283 20.858267 -30.14516 -87.795555 42.114952 -22.373772 -59.40614 -40.81495 -18.22369 -32.440563 10.349363 10.726708 24.36199 6.2295074 -24.57537 9.99995 -10.2838955 8.604279 33.38495 61.73613 1.8691828 -18.42959 38.45875 5.228902 0.88254875 -40.88713 17.414467 -4.099014 1.7153007 -12.334962 -1.159611 -4.071045 25.089537 -7.0308833 75.002045 28.712692 -10.80205 36.2221 6.5422087 55.01279 3.8874016 -12.371423 39.31953 -13.586935 -7.2113214 18.73852 -27.920979 4.941001 25.647276 -23.970783 -1.2888184 19.629204 15.076314 -1.3417675 -27.55416 2.3565326 16.710758 -41.199554 15.51508 0.646819 -22.100534 -61.236923 40.982677 -0.7587062 12.084107 -38.033 -27.174736 -18.09346 12.483989 21.780632 -12.14829 31.591711 9.562993 31.034878 -11.354447 -5.183975 -2.225097 -1.5318025 14.537192 -7.4763746 -11.162148 31.351805 9.11474 -0.944089 -15.148078 36.892105 -5.6469173 -50.127197 -4.7912107 33.432144 13.629067 -7.8052115 4.5710807 4.366894 20.698805 -27.245491 20.000698 11.360559 -6.238035 53.995743 -34.35598 -15.812059 20.755898 38.427425 28.107798 31.224697 13.116057 -41.259632 -14.0168295 25.730623 -70.32177 58.880093 32.562763 -45.696777 29.831146 -0.29857373 17.35108 -50.064842 59.7592 79.02483 13.926104 16.447105 -11.963308 60.118797 49.58605 -28.412663 -2.222935 10.821263 16.793821 77.91065 -31.381285 -27.940783 58.705437 -43.782 6.8761783 27.729197 17.450579 -37.521633 15.34064 2.7563257 20.55955 67.28369 37.04272 70.45821 -17.893347 -66.58492 2.4039967 -32.164516 -1.7570603 18.914461 -9.930175 100.72574 27.667992 -41.413532 0.175106 29.263792 41.256462 30.358265 -8.435885 -12.984504 3.280998 51.215893 49.052223 -13.028457 -8.132347 -38.5461 5.6382165 -38.446857 4.1512475 5.43086 -11.311128 8.047862 -26.161104 14.477021 -2.5200086 26.066652 21.194986 11.450911 21.317127 6.360203 25.734236 10.361818 4.423853 9.317233 7.281293 1.8050632 -2.9096487 20.967724 48.716053 20.288395 -3.677553 -6.3464766 0.6198142 -0.60053825 28.19219 11.20823 -10.104889 -27.317112 -13.098042 -16.387102 30.61532 -8.895511 -0.7768543 18.879513 -19.857101 -6.5133367 -1.6340281 -3.6982381 35.829376 -19.59875 -33.483963 -35.387005 14.779395 13.792675 19.826893 1.5912662 10.361113 9.07988 3.546224 -5.868703 3.2356791 38.04804 -1.6208571 -52.16668 -26.736233 -10.013036 -3.945163 -3.5069795 -8.744214 31.980642 6.7007546 4.4849234 -25.325077 -10.970774 -8.503041 15.698901 12.685658 -22.502419 23.764643 21.914618 29.884796 2.1815407 -51.271255 -21.919582 15.0119 -26.440674 -22.361399 8.305576 -4.449689 7.6292124 -13.581977 25.988253 19.063297 37.620434 -10.025501 4.8064313 2.1307676 1.9823102 3.6469336 55.236553 50.16704 -7.951576 -24.604761 24.719326 23.27089 -0.2886151 -8.844167 9.294417 3.4290123 35.4648 -31.607588 -22.901833 -13.839925 44.197216 11.050218 20.050808 -26.439022 65.833824 -9.317208 12.833173 -57.33621 -11.031997 -15.662993 30.533926 15.981218	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp is a branched amino nonasaccharide comprising a linear pentasaccharide chain of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucose residues linked sequentially (2->6), (1->4), (1->6) and (1->4), to the galactose residue nearer to the reducing end is also linked (1->3) a branched alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl tetrasaccharide unit. It is an amino nonasaccharide and a glucosamine oligosaccharide.
11798592	7.8921595 6.016629 -1.5631311 -2.3661427 -6.8981256 -2.7347739 -5.0364523 -3.0447083 4.903226 9.613816 13.387406 -9.527276 -4.65759 16.806868 3.0051713 0.517195 19.646923 -2.1988404 -12.020603 5.8451896 -3.6821613 -16.262796 -11.187346 3.8407178 -10.919995 2.6103969 -2.835184 18.188192 1.0956701 -8.654629 4.821517 1.9534696 -2.0233946 8.285791 15.276228 -0.8217411 -1.912266 6.4878154 -6.380862 -0.9617779 -9.1428385 5.825982 18.866175 -5.152131 -2.9283237 -2.189691 1.7286407 -2.101914 -4.0933332 4.5058856 8.310042 -8.185222 5.911458 0.9835344 1.4312196 14.486855 -2.1559303 11.406294 -2.6795826 -0.5839264 10.5589075 -9.7097845 -5.052047 19.177364 -5.635846 -5.7562904 5.226275 6.9937024 3.192344 -5.9189982 -9.671972 -1.4297291 -8.941052 -2.7785227 8.218991 -5.077908 0.49454913 16.341963 6.358378 6.892275 -4.685169 -2.677601 -0.3355824 12.14465 2.9541597 -7.047054 5.2183185 -8.7032995 16.135984 -5.660281 6.2421446 -1.9002656 -8.159 2.5038779 -4.350101 8.463428 -0.73405015 6.266126 -7.1711636 -4.69648 2.2447252 -15.337752 -8.891479 2.07945 9.857042 8.88006 -8.866243 -13.141635 -6.0369925 12.663276 -11.787191 7.2691274 6.0211625 -2.1106222 11.923541 -7.653857 -0.99249774 -3.7046835 8.747318 11.24125 3.377925 6.323724 -5.6502514 -3.5703266 13.909823 -15.52057 12.785252 4.4536614 -4.297493 10.745245 0.019297637 2.3978593 -14.117647 3.459537 13.466097 6.8011217 7.0575204 3.8412216 12.850037 11.03147 -6.5973835 -0.8446607 2.1488073 6.9666905 0.5649272 -6.7994747 -10.372377 7.164187 -5.5375376 -3.3641238 -7.9079165 -0.98264915 -9.517244 4.380756 7.573797 -2.8585396 6.4341125 4.402857 9.614814 -6.840716 -5.6011376 3.5947485 -8.468053 -3.5692127 -15.47072 0.10907299 14.268612 3.4377701 -9.028174 -7.331972 1.6824617 8.617133 0.7509789 0.17066501 -5.8592134 -4.85527 -3.3579924 8.6939335 -2.1253011 4.8805456 -8.180396 5.9053364 -11.487288 0.67174625 7.222854 0.10151017 -6.9870777 3.415527 3.1995964 1.1604283 10.415764 5.512022 6.5137916 -8.6241 6.876265 1.3224428 10.83507 -2.7608724 1.882438 4.5948133 4.6782737 5.094431 5.618416 12.101011 6.2180533 6.837875 8.84373 -0.9354825 3.712705 7.6368856 2.5217292 -2.3368862 -8.245231 -10.391018 4.8171263 2.2371783 1.4455092 -4.5515714 -0.75146 4.925919 7.821775 -8.656603 -6.780623 -1.6097604 0.7181368 -13.378457 -3.5355647 1.5754905 1.5623903 7.554969 -2.3087826 0.1884456 6.604627 -3.8898075 1.9212795 4.9589496 3.7211683 -0.3242473 -4.5267634 -14.994145 -7.709601 -1.2429708 -10.76246 3.7859616 -8.8139 -4.4159074 -0.20651655 9.491314 -6.3743606 -8.621099 3.7366264 1.5096973 -3.8035164 2.9619932 0.12368266 12.544393 7.66926 -5.6386003 3.139887 -1.1650172 -12.864631 1.7650723 -8.241018 1.1375598 -6.58442 -8.032166 2.9509516 -1.6224332 7.843079 -3.135445 1.5456785 -2.6898487 -4.8340955 13.814406 10.522103 -0.8949426 -3.161408 3.296316 -5.782877 -8.370739 -17.019754 -5.8531237 -1.588499 3.56818 -1.1327815 -8.60433 -16.954382 -0.2862785 13.995198 5.7379165 6.2045846 -4.230419 18.500498 6.447433 -6.3572216 -17.796436 2.2674026 -5.6933928 1.4649577 9.816689	Maytenfolone A is a hexacyclic triterpenoid that is a lactone of friedelin. Isolated from Celastrus hindsii, it exhibits anti-HIV and antineoplastic activities. It has a role as a metabolite, an antineoplastic agent and an anti-HIV agent. It is a cyclic terpene ketone, a terpene lactone, a hexacyclic triterpenoid, a secondary alcohol and a bridged compound. It derives from a friedelin.
213053	-3.8891218 5.9333835 -5.157412 -2.5299528 4.2108884 -9.396713 -12.371425 2.9938345 -2.644181 1.1607863 8.216192 -10.202914 -0.84936845 11.925267 3.6292927 -2.8170235 2.435059 0.5165267 -14.052972 7.312931 -7.425747 -0.52973455 0.119027555 -6.9228835 -0.10395996 -1.593791 -1.9576594 7.236023 -3.0361574 -3.5807273 -0.35884264 -0.0016482174 5.0325947 6.7752275 -0.96503484 5.6098757 3.491244 2.7121732 1.2836514 -3.1000087 -2.5202546 2.2139926 1.3493102 -3.9734485 -3.7885065 -4.6589556 9.928124 -7.9181075 -0.8147552 3.030355 6.5046916 2.1159391 5.315196 4.8212147 -3.2261608 2.1106544 -5.167102 -6.6605077 -7.1171985 -3.5316005 0.29188913 -0.09515489 -1.3802061 1.0994073 -3.2567592 1.1062223 0.8091921 2.5677032 -1.182565 6.1468816 2.1621356 0.4134557 -0.27323025 0.22507459 -3.9707682 -2.2385523 -4.5082226 8.953501 12.111112 10.421374 3.7994795 -5.4127235 1.0888283 1.3372738 -1.128909 -2.2260303 -1.0662789 0.4714119 11.367118 -4.3578777 -4.8142743 -9.560318 0.029867128 0.54773617 0.4724412 3.1163063 2.6141243 -2.3048394 -7.2591376 3.6190376 -2.8222651 -4.134753 -7.4906063 -0.8849338 4.696569 1.6946311 1.3410573 -4.4644613 0.9260325 4.773405 -6.2467833 -2.880554 -3.5954037 -5.125832 7.5460043 -3.4692717 4.545578 2.830024 0.36426562 7.7236247 4.9641643 -4.648171 -7.8497386 -2.5882971 8.141388 -4.7438526 9.475449 4.225773 -0.5204876 3.079377 6.1538424 -0.64177316 -9.12246 5.2155256 9.985082 4.2907305 0.05266189 -5.1934233 2.7806542 6.8043976 -1.4660095 -1.3087037 0.6139091 2.6612215 11.624158 -7.598278 -5.166875 5.9137754 -7.0879683 0.73583883 11.298528 -6.745371 -9.383591 1.2709057 -3.336017 0.65459865 6.5064993 0.8962085 0.016069055 -7.0750823 -0.531135 -2.7919068 -7.6942506 -0.47331375 6.9955306 -7.050501 13.920216 3.9105282 -4.058869 -3.803197 0.3065428 -3.2826736 10.989869 -3.2786264 6.1842427 -3.8601856 5.1239166 -1.2736018 -4.504218 1.7781248 8.223203 1.8317847 -4.086279 -4.642812 7.032179 0.65368867 -8.126307 4.3130403 0.037296224 -0.24056168 11.171396 -3.1436644 0.40499988 -2.5281684 -5.4441304 -3.726112 2.2267432 -3.9241972 -1.2093828 -1.3119451 3.0668015 -11.620512 2.4457088 3.1728382 1.3974503 4.3166795 -0.8234633 -3.1749036 9.3125 4.3946137 -4.0620494 9.338521 3.5445375 5.887362 7.064888 3.7364311 -1.9217169 4.364148 -5.149774 -3.1167066 4.010336 -14.335651 -9.726146 -3.498252 -7.154945 -1.6109673 8.040846 -5.5060563 4.7328444 -4.328594 2.8069332 13.99326 1.8562839 -2.5739837 -2.8135462 2.232749 -1.0893205 2.5311801 0.2597909 0.6787556 0.7646613 -8.106436 -5.615042 2.8922608 -2.3313882 -2.7129414 8.72249 -0.3689706 -6.4943767 0.37998253 1.7692456 7.8789806 8.911969 -1.5793126 -8.499379 -0.029385477 2.9146433 -5.511062 2.2338054 -8.485281 -1.371891 -3.403051 -4.4584665 6.7264667 -7.703556 -3.4126506 -3.0265088 3.094616 -0.9438956 6.201813 4.6966195 -2.6580162 1.9874719 9.655223 14.6907625 -7.2890873 4.1836834 4.825299 0.4032725 -0.8499419 -9.447843 -8.283444 -6.1652064 9.387851 5.1979637 -4.1324253 5.6218386 -2.2169414 4.302396 -2.2938132 3.448226 0.48990807 8.279286 -5.431239 3.6298573 -4.8717866 0.847401 4.13199 1.2566997 5.18303	Cimicoxib is an imidazole substituted at positions 1, 4 and 5 by 4-aminosulfonylphenyl, chloro and 3-fluoro-4-methyoxyphenyl groups respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a sulfonamide, a member of imidazoles, an organochlorine compound, an organofluorine compound and an aromatic ether.
9918693	4.200705 8.872595 4.041793 -3.3328977 -7.0639906 -19.381958 -1.0743507 -0.6561992 13.526365 15.2202 8.755588 -11.157626 -11.105999 19.86547 8.923283 -2.6933448 22.928558 -10.445925 -33.420853 11.162127 -8.366348 -24.792952 -16.016436 -6.3801203 -19.205582 3.9655507 2.341019 25.474628 0.84164375 -11.006323 3.8086123 2.9124641 1.988882 14.465872 28.791706 -0.77362967 -3.901146 13.314568 -3.9979372 -1.314744 -15.523964 6.046748 12.271348 -5.3584576 -6.9194365 0.08873141 1.4469043 6.0629325 -1.8006847 24.303194 11.998729 -10.404664 16.100279 1.3039807 16.881704 11.296212 -5.5237665 15.549352 -5.4653945 -5.754506 13.022545 -15.461126 -0.73273975 22.088535 -9.324056 -5.2590466 7.402117 6.0625563 4.244773 -12.457188 -6.7271876 6.7826185 -18.952932 5.303273 6.029984 -8.655497 -15.085014 21.528849 3.69004 3.1684008 -10.906895 -5.7633634 -5.36498 11.017747 6.888322 -6.780686 13.281089 -3.4192026 18.117815 -6.267802 4.4024544 -3.355392 -2.0362556 3.7022238 -1.5515151 1.0584065 8.463289 8.86134 -2.7634194 -6.9962096 10.833911 -9.766236 -17.385805 1.9463505 13.563865 12.169157 -8.611184 -5.3270845 -0.4164607 15.119845 -16.37384 11.008237 5.3380103 -6.570362 18.43062 -16.110826 -5.6417785 3.5907319 16.10451 18.223356 12.557778 8.209038 -11.464084 -4.43419 13.105023 -32.914574 24.298609 11.309731 -16.036444 18.2516 1.727394 2.7482626 -21.73784 17.47316 28.426592 8.806383 8.670813 2.4011998 25.857765 20.787884 -18.592285 -0.2509829 5.635339 9.9007015 22.544325 -18.543287 -16.301113 20.206293 -20.320045 2.6833353 1.3346162 0.30500764 -18.224566 8.934832 6.149166 4.5059943 20.161543 16.409876 29.19268 -9.583657 -22.572796 4.912156 -13.840489 -7.0003023 -10.173547 0.07973219 35.735268 12.334611 -17.186384 -4.4768662 11.120332 19.928959 6.194497 -0.16167738 -6.70801 -4.637458 11.642561 20.408817 -6.679904 0.9712382 -12.940077 6.0925236 -17.288616 0.06573417 7.722758 -3.050678 -2.2884774 -6.9938207 4.6141653 0.18002471 12.844579 12.055951 6.9202366 -1.7700142 9.013131 10.857754 9.245928 -1.8148541 3.8694825 8.069401 5.842124 3.3282702 11.108921 20.157558 7.9057374 3.3873203 2.817616 -1.7913227 2.8243084 12.49171 2.0665183 -1.5739878 -15.3631935 -13.136803 -1.3278253 9.699365 0.13173011 -1.7568762 7.512367 -2.7005012 3.980029 -5.7893133 -5.8972206 8.528187 -5.621184 -17.824263 -13.792146 5.847467 7.510937 11.272972 0.70332175 3.6648853 6.26183 -1.6325454 -1.0128304 4.693496 15.732098 -2.0311599 -16.723654 -17.930477 -9.213329 0.997103 -5.027887 0.37597758 1.1377466 3.4825084 -0.81221884 0.07696235 -7.6513042 -5.511172 4.3464026 5.6235566 -7.800255 6.9667892 6.6012897 15.763639 4.7692823 -19.022316 -4.860382 4.700565 -15.846477 -3.1182587 -4.404674 -1.1842188 -2.052269 -7.5454073 10.525469 3.7078614 15.172892 -4.438466 -0.1798328 -2.9930866 -2.4650135 10.477383 22.266958 13.351837 -5.8131027 -3.685397 4.19898 -1.1133363 -12.445623 -4.8664308 -1.9203386 -1.8738343 8.043152 -14.567615 -18.955193 -5.7188015 23.526083 10.785332 9.989679 -5.700758 31.430084 2.4926598 -1.7961237 -27.41234 0.3497582 -2.5107198 10.500027 9.076109	(20S)-ginsenoside Rg3 is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranosyl-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as an apoptosis inducer, an antineoplastic agent, a plant metabolite and an angiogenesis modulating agent. It is a ginsenoside, a tetracyclic triterpenoid and a glycoside. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane.
24779491	3.5350263 7.028501 3.7068126 -8.083719 6.062099 -8.4438305 -2.4322526 6.9255433 -4.7648253 4.249803 10.07414 -10.42354 1.0107241 0.94926894 -1.0464737 -6.194537 -2.8509939 5.763623 -16.024916 1.5639539 -7.4187393 -7.5719733 -1.5964538 -13.231637 -6.4152384 9.370447 -1.0731267 12.248151 -7.218996 -9.361463 0.5279489 -7.1849318 -2.6618984 6.5799313 10.565163 8.391337 -5.7297425 20.18828 -1.8452781 7.464823 -5.3691945 -9.388853 -3.1943846 -5.218436 -14.477722 1.1469067 0.88929814 2.3486643 -0.53788257 5.6235843 11.558255 1.7098038 8.982067 3.8122349 9.320697 -10.148312 1.9610784 -1.8607893 -2.8572016 -6.276655 -1.0739717 -13.4743395 4.3336425 14.802917 5.520923 2.384196 0.9537703 -2.7488515 6.098791 -3.6756713 -1.2663236 0.97249556 -7.331024 8.271726 -1.5801021 2.1907933 -6.3793144 7.396935 1.8279896 4.580005 -7.7236905 -2.3948078 -0.9374695 6.6504197 1.8208624 -0.3705516 8.093111 6.059133 16.384138 -5.6877418 0.2667514 6.6261654 8.026145 -2.5149639 -2.2476153 1.0789031 6.503959 -0.34782848 7.798339 8.874079 8.375125 6.5234466 -5.186722 -1.0239732 -13.752643 4.2035847 2.343639 -2.0905902 6.253026 14.372336 -8.711616 3.9790258 -11.825753 -2.0613723 6.6715603 4.3596964 -2.9379592 3.7985091 7.290021 9.886549 16.061783 3.1749923 -12.18631 0.07051751 4.9807973 -24.0111 13.887725 16.925001 2.0788758 10.878872 13.351143 -8.265917 -7.2330675 6.8095827 10.393777 0.020952431 7.3296666 3.6002715 19.488146 1.483937 -9.041565 2.140225 0.3978215 5.8049455 17.737679 -18.637085 -3.4294827 17.20443 -11.662632 2.247044 6.7128816 1.0591081 -13.182722 2.2839231 -7.047908 6.933278 7.4997263 15.315186 20.677254 -1.8876365 -11.593213 5.030976 -9.901794 -9.689269 11.264253 -1.2135404 8.972051 12.51585 -7.1525173 10.4256935 9.765075 14.392701 0.028019272 1.6980257 -3.313145 -1.6917554 22.327353 7.122287 -12.767308 -16.110561 1.2435658 2.5580504 -7.397772 -2.943476 8.945274 5.055283 -4.2895136 2.6594353 5.329899 9.394746 7.0881944 18.857698 -2.5033822 -1.8179353 -1.3556252 0.66324675 1.514835 8.424455 4.022846 2.1603255 -10.420261 -2.5445771 5.095982 5.1616507 5.810563 -5.770506 0.73638093 -0.288741 2.0916924 4.1909876 -6.1121836 -2.3918743 3.3170848 -9.561367 -3.4126291 1.4051561 -7.301453 1.9318041 14.563447 -3.9025877 -4.6005225 6.713823 -6.8034444 5.163851 -21.000492 -1.3201486 -7.435624 0.31131113 -5.1217384 7.430353 3.5080914 5.6917267 -7.07529 -7.590967 3.3964126 0.7062523 15.487993 -0.381292 -7.862336 0.81467044 -0.44360518 -2.1594706 4.9718966 -5.527506 6.739329 3.1510496 1.7595416 -1.9692668 -2.886746 8.155396 5.3915925 2.3640602 0.6823492 0.9154709 2.1577497 -2.2617517 6.1004453 -10.331055 -7.7307725 -5.6403995 3.6768467 -7.420017 0.5185895 -6.991539 11.948251 -0.85094255 1.1603698 -7.6220083 9.331546 -4.885565 -6.7277226 -2.2794118 5.072389 1.6606052 6.015927 15.350671 -4.2620306 -9.230877 8.013399 -5.088777 -2.6439912 -3.8997376 -6.3034983 -2.3146658 10.863149 3.0675292 4.2834387 -3.0490139 6.703602 3.7429688 12.173916 4.146353 8.502562 -3.572502 7.4703627 -11.427879 0.6305531 3.5096307 6.3945236 8.340657	2-stearoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 18:0 in which the acyl group is specified as stearoyl (octadecanoyl) and is located at position 2. It has a role as a human metabolite. It derives from an octadecanoic acid.
91828198	-17.572695 18.857853 -0.18122779 -1.217541 3.558227 -60.380886 10.439242 2.2751656 25.69263 20.927362 14.135252 -7.662433 -31.560978 30.38057 23.068233 -6.88356 27.090485 -33.094803 -88.21054 36.48292 -29.725775 -60.01034 -35.76778 -8.218911 -33.77119 7.0323114 8.722789 25.403807 7.675167 -25.742252 10.077267 -8.379821 3.3853223 33.550083 70.191444 12.487422 -12.568796 35.91808 1.4925749 3.9303465 -33.34877 5.9197097 -6.7679033 0.40182072 -10.622434 -5.330894 2.3552792 11.550306 -0.8198695 71.2311 29.243288 -10.405316 43.19733 -2.847621 56.32993 9.336266 -23.523588 38.032127 -20.942215 2.5823383 17.23788 -14.751573 6.530491 22.965275 -27.986427 10.971234 20.550764 25.854332 8.456705 -38.969173 2.696387 14.318463 -50.47626 16.696957 -6.738402 -19.539167 -67.789055 35.844837 5.7456393 24.907225 -53.583828 -21.684517 -11.108707 16.82637 20.145317 -15.965754 13.983694 -5.243311 24.515327 -10.378234 -15.8739605 7.0196414 0.076456964 16.714182 -18.1518 -14.975934 21.989271 3.4236414 10.230519 -12.981083 38.235416 -11.987707 -40.784 -1.1430744 34.966988 14.059577 -9.424564 -9.076745 3.8094687 13.163532 -40.334595 17.67811 1.4025983 -7.0580378 41.715576 -32.787678 -8.964914 25.65066 34.118004 24.321482 33.01487 13.67945 -26.460148 -19.377155 30.1596 -75.86021 70.49801 18.418797 -51.84312 20.490492 2.7348661 9.620311 -50.996777 66.95352 62.744045 10.194284 12.384992 -26.031479 48.51713 54.647007 -13.6112175 -7.7600155 5.851906 20.145117 63.356945 -16.970116 -24.867647 60.766487 -48.02186 -4.614605 28.018616 14.7157345 -29.553932 17.993061 0.31759968 8.437131 58.29576 20.716608 62.670544 -24.881132 -64.45585 13.955702 -28.575356 8.40895 25.995565 -4.437669 81.36639 39.510887 -44.440575 -14.895928 28.002596 47.167637 18.196514 -1.7301438 -11.359403 -6.184002 37.344498 35.63035 -11.857415 -15.41925 -35.328426 3.643119 -31.80902 -0.2696989 -3.1359966 -20.087053 -2.2499151 -27.47492 13.547023 -6.725358 22.87071 18.565376 15.814244 24.353683 6.2613063 18.31487 8.067519 -2.0837204 12.214575 10.839938 -1.5212891 -9.924708 24.041145 52.029648 16.23978 4.6549363 -7.5759993 7.838647 2.9148335 16.71671 2.215622 -11.745335 -16.510183 -18.348024 -19.340816 22.456814 9.819607 -2.0040095 6.362958 -20.762945 -10.554774 6.512267 -5.67822 29.006054 -10.582146 -25.8802 -36.529335 8.679556 8.814528 18.52045 -9.407159 5.9447103 6.4710264 5.9880605 -10.534465 0.30350047 26.764738 -14.329993 -49.128597 -21.719374 -15.5049095 -0.5209491 0.64532006 -15.239099 29.147161 15.768935 6.2088766 -23.403631 -11.956024 -9.307449 15.072801 11.01892 -13.525484 30.257885 18.09354 18.995724 10.522712 -47.824284 -12.079005 23.88245 -27.16735 -10.909149 -4.7961826 -19.852142 1.8589182 -9.621163 30.564234 23.446117 45.134495 2.5533476 4.359793 -11.595071 7.27452 -1.8064672 35.906796 33.674156 -0.8317672 -10.966065 32.345684 25.004087 -16.202745 -9.588886 8.634349 17.7627 29.642597 -26.665329 -21.549866 -15.513457 41.0563 17.741302 12.554405 -27.383894 48.576 -9.509602 3.6399117 -42.778545 -14.60889 -10.982535 19.34759 6.0028443	Alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo is an amino nonasaccharide consisting of nine N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->2), (1->2), (1->3), (1->2), (1->2), (1->2) and (1->2).
121942	-1.9602692 6.4409566 4.0008945 -0.14071852 0.14316453 -16.61405 0.8597914 -1.6678246 10.299863 3.1401422 -0.7047549 -4.9452977 -8.418601 8.48398 4.85052 -2.0769713 4.74017 -6.609154 -20.706299 10.250961 -4.2767034 -11.349175 -8.482731 -3.8071394 -8.641847 1.6942773 0.94245076 5.3825803 1.5177963 -4.365576 2.16687 -1.1084492 2.7584124 7.9947476 15.034095 -0.37224367 -4.435799 8.026286 1.6538749 -0.7330788 -9.545918 3.4498296 -2.0259814 0.7389966 -1.6917559 -0.3747692 -0.42380238 5.047863 -0.11168818 17.49119 5.5092034 -3.184317 7.7469583 0.18893003 11.725354 0.77648157 -3.418501 7.125422 -3.4998665 -2.0581956 2.7441585 -6.5469255 0.07218358 5.2722445 -4.2699914 -1.6409107 2.6226692 3.8347158 -0.96613854 -6.761817 -0.029848263 4.1303706 -6.681404 4.0142913 0.96257526 -5.451479 -13.182953 10.391565 -1.8979487 2.2919476 -6.378584 -5.9724813 -4.1551256 2.0153813 4.034774 -1.4026159 7.62281 1.312968 6.4328003 -3.21475 -0.8372589 -0.46081823 0.05160801 1.6668609 -0.23726486 -4.0502005 6.68853 3.8102026 0.6813411 -3.3718886 7.3759947 -0.8391516 -11.099335 -0.32803506 7.653864 4.5937967 0.2705517 0.92724353 1.3679482 3.1276095 -5.5802746 4.8566008 3.9290352 -2.4932768 12.49285 -7.9242983 -3.575378 3.777025 8.596539 5.729129 8.290529 2.7777297 -10.079425 -2.536773 4.437412 -16.495626 12.411232 5.681397 -10.905825 6.7320266 -0.3344863 3.04388 -9.241748 12.663335 17.761568 4.2551713 5.4160595 -1.9882903 11.834527 11.441337 -7.797219 0.52820194 2.9932206 2.3027186 18.278856 -5.6929374 -7.151199 12.871953 -10.677438 2.634025 8.065108 3.2829492 -8.20383 3.1959703 -0.7598456 6.0570555 14.661232 8.093371 15.826253 -3.9270535 -14.769809 1.1964221 -6.1907663 -0.6589517 5.2157946 -2.2862713 23.916445 6.1968837 -8.310116 0.06624912 7.0838966 9.548305 6.622273 -2.2163148 -2.5880544 1.0733274 9.840149 9.782023 -2.1036322 -0.8998791 -9.036988 2.022475 -7.913501 -0.29749215 1.4042108 -3.9921145 3.2275355 -6.721379 2.4974437 -0.89647186 4.8987684 4.2358537 1.699158 5.5020742 0.6829193 6.5693192 1.4404085 0.11812052 1.826557 1.850331 1.6129916 -0.39065522 4.90269 11.189476 4.743824 -0.82879853 -2.7640529 1.0644559 0.05492962 7.44063 1.6013975 -1.8767328 -7.191843 -3.9274132 -4.841355 6.243688 -1.6763078 1.606304 4.231098 -5.8305893 -1.9034162 -2.5760412 0.4930693 7.967847 -2.8236513 -8.515617 -7.795403 1.8688262 4.568214 2.8622882 1.052667 2.3209867 2.7123573 1.8290668 -2.1375723 0.90056664 9.442099 -0.40776154 -11.310316 -5.02692 -3.7361088 -2.0683005 -1.1143538 -1.1941456 7.04162 2.5815241 0.94689465 -5.6086006 -1.6829042 -2.0663416 2.3433964 2.473614 -5.3087997 4.2742844 6.617949 7.6103425 -0.50817585 -12.229526 -5.7467804 3.1899292 -7.0666757 -4.7267685 2.0619762 -0.017003566 1.7209611 -3.7763886 5.9641175 3.5065496 7.0679607 -1.0110254 0.8460357 0.1627909 0.39995068 0.44135845 12.91491 11.820295 -0.32173073 -5.427513 5.809202 4.9920707 0.57342017 -2.8342798 0.31766802 0.28399536 8.272459 -7.2373953 -4.725196 -3.7161632 9.900094 2.8751607 2.7945762 -4.1757917 14.7767105 -1.5183576 3.6230106 -11.356094 -2.0201852 -3.2986877 6.534159 3.9892254	Beta-D-Gal-(1->4)-beta-D-Glc-OMe is a methyl glycoside comprising methyl beta-D-glucoside having an beta-D-galactosyl residue at the 4-position. It is a methyl glycoside and a disaccharide derivative. It derives from a beta-lactose.
129626753	-1.9404879 5.429497 1.8712339 -0.96802026 -0.3589726 -23.581593 1.1932629 2.664302 10.960836 5.8920517 4.9318924 -5.90533 -8.953774 5.0324016 6.6611648 -7.1446524 0.93365556 -7.407812 -22.614405 11.931277 -11.122769 -14.728373 -10.074552 -7.047852 -7.5047297 0.37058285 2.8899055 7.4517894 -4.0418873 -4.6677933 -2.101909 -3.8741636 1.4466182 11.350851 13.5083 2.378577 -5.442114 10.864433 0.9567628 -0.5306752 -8.731334 4.7856913 0.8019082 3.8567104 -5.1131105 0.05507522 3.3179162 1.934337 -5.59601 19.122162 9.274324 -1.4892683 12.659032 6.3357096 12.080203 2.6492229 -6.7145505 8.083909 -6.1983023 -2.9361885 6.9981804 -5.5248194 -1.1334598 3.0843768 -9.928689 2.131155 6.4457154 4.1327767 2.2006743 -5.668771 3.4014432 1.6133417 -9.261337 1.7887034 -3.4656909 -8.899166 -20.125818 11.929455 4.1239595 7.1248245 -7.3676214 -10.127878 -6.3817635 3.392945 4.1121845 -3.6356096 2.1184218 6.273809 8.229545 -0.6388802 -1.3948035 0.61017954 -5.095623 6.413996 -4.0886064 -2.567155 14.694219 -1.7062664 -1.0272563 -1.7321789 4.0200953 -0.5291142 -14.807263 0.99790615 6.982332 2.2368457 -3.5430992 -5.300624 2.4639747 4.5328994 -14.287885 5.029997 3.4232318 -2.0548432 13.856847 -5.3480253 -1.4412973 4.9779654 8.086825 11.933934 12.22639 0.7336805 -11.685215 -9.666665 8.874599 -17.158487 18.25178 6.1894226 -8.787334 7.9647675 2.068372 1.4165769 -10.279267 16.13835 16.905901 4.032446 10.269776 -4.996755 14.563961 12.676852 -7.8939586 -1.3493836 1.5591209 3.2380893 23.521475 -6.300449 -6.856223 16.041822 -7.947879 -0.42045045 9.008882 0.6027249 -4.3616295 -2.3192775 2.203967 5.539417 15.869023 5.6009994 16.000072 -2.253427 -17.3507 1.7173332 -10.537372 2.8380032 5.086066 -6.5228543 24.16452 6.300334 -14.745605 -0.9105698 11.336846 11.115986 9.114274 -1.0031283 -2.7506351 1.1499687 15.408578 15.87144 -1.1214519 -2.8712099 -7.433044 8.7538 -10.9982815 0.4506219 0.93017036 -0.68832684 1.2851275 -4.5627694 4.470964 0.8246889 9.1827345 8.785103 5.6468043 8.459308 -2.0274644 1.9031153 6.057124 1.8392721 -0.2471134 0.25644353 -4.654629 -8.011314 9.099323 16.188791 5.677663 2.283121 -0.29467496 2.0806475 1.9246814 11.208777 -2.616899 -3.2001648 -8.39583 -1.6668957 -1.8146425 6.4718223 -2.2215202 -4.151684 1.3008552 -4.105149 -4.0086827 -1.0731769 -5.752043 8.888408 -3.686244 -11.302117 -5.965177 5.2631626 4.094759 5.062537 -0.23082878 8.235899 2.0562901 2.4799113 -0.4537994 1.5559409 11.410214 -1.6656258 -13.404632 -5.974017 -0.29955098 -2.6611805 -1.7156982 -2.4238837 5.4230013 2.0065517 7.3131037 -6.8866296 -3.997184 -3.2055318 2.720683 5.1941752 -3.4565678 5.059647 0.5457442 7.449595 0.89528865 -14.556819 -3.054006 2.3022096 -3.0731962 -6.388874 4.2567973 -0.119856924 0.7785162 -5.712438 3.563597 8.308031 8.672889 1.5827224 1.4913082 -1.0356979 3.8591049 8.41998 17.051937 9.56152 1.2474985 -7.539062 8.360663 3.4192219 -3.4345603 -4.028305 -0.9853164 3.3970475 14.171506 -11.654113 -0.30581564 -4.4632416 13.702139 3.729968 12.668906 -8.0217085 17.663399 -3.4325073 2.839977 -14.700136 -4.7886124 -3.7552965 11.613848 4.4876876	Dermatan 4',6'-disulfate anion is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in dermatan 4',6'-disulfate; major species at pH 7.3. It derives from a dermatan sulfate polyanion and a dermatan 6'-sulfate anion.
119434	0.017145904 0.08485974 -0.39749202 0.3667451 -1.0007864 0.6909226 0.67987883 -0.0775474 -0.17075434 0.15181503 0.3725146 0.00980204 0.5926323 -0.31654832 0.4725142 -0.40678516 -0.08692237 -0.42229894 -0.32395262 0.49999058 -0.54248726 0.03590161 -0.26071912 -0.07663441 -0.6681599 0.18519542 -0.4075489 0.20327467 0.25190863 -0.7866483 -0.5269807 -0.061860815 0.31882635 0.44068742 0.461754 -0.3380323 0.20605412 -0.26064363 0.7823427 -0.11970396 -0.3228055 -0.17178321 0.3681859 -0.20868437 -0.235102 0.07292156 0.6023983 -0.50089854 -0.5071851 -0.2994401 0.5490277 -0.18287894 0.08559044 0.1641848 0.42155448 0.4779014 -0.24815015 -0.37198797 -0.072441064 0.03125144 0.05159157 0.040876903 -0.10045014 0.5366012 -0.3714214 0.5151866 0.15136999 0.02698161 0.13559142 -0.15829226 -0.18984634 0.5777852 -0.31603372 -0.24846138 -0.24630502 0.28411415 -0.28266788 0.43340498 -0.068567105 0.33330107 -0.16302812 0.060280617 0.21869637 0.6144099 0.011814471 -0.25809053 -0.018291295 -0.5146606 0.55476165 -0.17285942 0.019732853 -0.55801463 0.15072782 -0.18542539 -0.031430803 0.22432746 0.5047685 -0.5378861 -0.15768775 0.0412563 0.428895 -0.21020114 -0.037756376 -0.08001669 0.2297377 -0.22704826 0.37675133 0.09297758 -0.33978292 0.41100603 0.03791093 0.3846794 -0.10373889 -0.00039947778 -0.42421085 0.47671402 -0.121929206 -0.2810742 0.24417466 0.20806819 -0.5820529 -0.10159941 -0.1922318 0.16898161 -0.3359062 -0.26228577 0.0020248443 0.36715436 0.15438837 0.05662959 0.47275904 -0.59503466 -0.49579722 0.0805762 0.17002854 -0.1807229 0.2647775 -0.29867795 0.3313247 -0.13556658 0.1570807 0.71340185 0.13885024 0.2654974 0.44769043 -0.13608593 -0.61999214 0.46566707 0.21752527 0.010098752 0.1848959 -0.20525633 -0.13713194 0.19926342 -0.32006583 0.24306795 0.18813674 0.36319944 -0.5199947 -0.32976645 0.2587871 -0.036523804 -0.17444645 0.65645874 -0.17613292 -0.83245665 0.6601032 0.43660274 -0.32164994 0.35371473 -0.28792945 -0.22075939 -0.095036514 0.34317267 0.3165634 -0.07148148 0.08777436 -0.14283724 0.18248214 -0.00051598623 -0.0046954695 0.016329493 -0.03954889 -0.12295289 -0.22917402 0.37283063 -0.6976429 0.48735484 -0.008192286 0.091013245 0.36828357 0.6660718 0.1008782 -0.12821235 0.5391587 0.061904736 0.60730886 -0.04429591 0.45001566 0.10198309 0.3300926 -0.17612149 0.5685827 0.22906193 0.0875837 -0.22000931 -0.13057473 -0.4197852 -0.3160498 0.3010592 0.06469986 0.4244189 0.45200956 -0.03387292 0.89254147 0.14577271 -0.3836346 0.7883287 0.32070157 1.0061716 0.81073403 -0.7857815 0.26914558 -0.12047282 -0.7052026 0.09381671 -0.17347765 -0.39832643 0.14351737 0.2855237 0.48325953 0.7216806 0.30914426 0.17874153 0.1682482 -0.13232097 -0.37031356 0.59328693 0.20754784 0.118824735 0.21650824 -0.92129695 -0.45160428 0.32494432 -0.62533075 -0.20830017 0.4100529 -0.20071818 -0.8473771 -0.45804965 0.0050844923 -0.121140145 1.1323844 0.48609722 0.23203929 0.41364214 -0.075792395 -0.110539235 -0.16846672 -0.31022862 -0.23625006 0.40143177 -0.45853058 0.027178753 -0.06192612 -0.3891519 0.030111097 -0.43038774 0.55689937 -0.04338458 -0.62171674 0.17787346 0.027646488 0.20288306 0.29123366 -0.72971296 0.2318704 0.4739293 0.10151472 -0.5783701 0.14115992 -0.28032452 -0.46123642 0.36905476 0.68596333 -0.39826396 -0.66391724 0.39324412 -0.14584921 0.3141121 0.18136302 -0.23067085 0.033845067 -0.28027308 0.54556125 0.21034464 0.20928511 0.14356595 -0.04132919 -0.3012656	Tritium atom is the radioactive isotope of hydrogen with relative atomic mass 3.016049 and half-life of 12.33 years (from Greek taurhoiotatauomicronsigma, third). It contains a triton.
6211	-0.8101759 3.8933985 -3.900627 1.4787898 -2.3491478 -0.01632423 -0.76299256 0.22100307 1.322317 -1.368865 -1.0750506 -2.299812 0.6505639 4.1522584 -1.9561896 0.16515204 1.769705 2.822965 -2.0268047 0.3615814 -1.4537206 -0.8226904 -0.34234118 -0.5827664 -1.3371176 -0.73997974 -1.0102973 1.1225871 -1.4497675 -1.4320302 -1.4926188 -1.0126578 2.190278 3.0565393 1.7395953 2.0184202 -0.9368081 -0.61056554 -1.6330587 0.6544789 1.8977785 -0.0002661869 -0.3759813 -2.1461973 -1.8045616 -1.3023958 0.3821551 0.96451443 -0.23007858 -1.2311345 2.3042872 -0.44415575 0.59413755 2.4734666 -1.4769965 -0.6240209 0.47279745 -2.6599941 -0.3783046 0.34445274 -0.3612343 1.2059478 -0.9741143 0.37985986 -1.426274 0.55998605 1.0718617 4.145504 -0.93894106 -0.016762376 0.5781758 1.3900042 -0.23995028 -2.5155096 1.5940343 -3.3531134 -1.8247814 2.3648267 3.7732496 4.251146 1.0107852 -3.4745176 1.336745 3.4772081 -0.38319153 -0.19530696 1.3606569 0.38789654 3.192101 -3.536049 -1.4039847 0.34672788 -0.24837103 0.7343619 -3.1785126 2.7466955 0.08963388 -0.4254352 -1.2251055 -0.27627447 -1.8890233 -2.5224764 -3.4714103 -0.9384377 3.1140661 -0.61354876 1.0671294 -1.9383053 -1.0914088 2.7794516 -1.5736192 -2.282492 -1.4875021 -0.21147887 2.4103835 0.32607713 1.0322793 -2.2338142 1.9377136 1.7447273 1.0747861 -1.3518895 -5.467749 -2.615439 3.3427165 -3.0229979 5.003021 0.84714353 1.8258857 4.0381303 2.635313 -2.07902 -2.3358378 0.16704276 5.7705483 0.6668707 3.1716468 1.0226431 1.365917 4.5036807 -0.2584442 -1.7017436 -0.51104325 3.21133 2.5490074 1.0514406 -1.7102716 2.7066286 -0.8435657 -1.308885 0.9636534 0.7772372 -6.9895577 -0.86892384 -0.14812176 -2.3963332 3.591394 -0.113780655 0.4439031 -2.4174328 0.1180238 2.2441516 -5.48297 -0.30354574 1.2312363 -2.2755816 3.2589762 1.0765564 -1.7833353 -2.706997 -1.7324682 0.8505745 2.581103 -1.9976426 0.5805018 -1.6723936 0.63979155 2.7350063 0.83834255 3.2389803 0.26684687 -0.67583555 -2.197161 -2.000526 1.7335378 -3.0275621 -1.4022751 3.2994986 1.92582 -0.3924972 3.8539827 2.910585 2.1027093 -1.2407796 -2.5390563 1.2043958 2.7089725 -0.9029465 -1.0629181 -0.5782268 -1.5568597 -3.7664344 1.4652324 2.9035442 0.5282887 2.2715285 1.223358 -3.010766 1.4849668 0.9611148 2.1854658 2.4943874 2.4506454 0.3055456 3.1830208 -0.44634974 -0.17051102 -0.88265914 -1.8550445 0.19080189 1.7107915 -4.568319 -1.0789114 -1.4316624 -3.335131 -2.8836975 2.0446348 -3.1642954 -0.8247476 -2.9678702 -0.33337075 1.5822484 2.2677155 -0.95556855 0.015644176 -0.25959003 1.4245474 0.121309415 2.1917555 -1.28974 0.6441578 -4.4978733 -3.2841642 0.40915826 -0.4319361 -2.616839 2.5808566 1.7096443 0.48239154 0.1316986 5.037259 1.7777468 -1.7700942 0.40676272 -1.7191782 1.3393155 2.9036252 -2.6313148 0.50810385 -1.8150617 -0.2320223 -2.0899131 -4.030148 1.5912846 -3.5639136 -0.833013 0.232985 0.08287667 1.235876 0.31818268 1.1822062 -0.21879384 -0.61683285 3.5581963 0.91318953 -0.6498351 1.5155838 0.7843175 -1.2649579 -3.2807071 -4.6240735 -2.5914412 -2.5094407 1.3877017 2.860487 -2.6293612 -2.029912 1.3790674 2.704203 -0.100747705 -0.30641383 -0.85470974 4.275736 -1.1433452 1.1231534 -1.6818541 2.2131972 -2.03629 0.50397664 1.3770671	Barbituric acid is a barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups. Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active. It has a role as an allergen and a xenobiotic. It is a conjugate acid of a barbiturate, a barbiturate(2-) and a barbiturate(1-).
6540466	-2.2793818 4.7816544 -6.6509686 -2.454851 -2.0751717 -11.183372 -3.4547174 2.7635763 -0.85641414 6.3190584 2.7470598 -8.424493 0.3938634 -0.7445438 0.37797254 -4.452849 2.4357858 -2.1166625 -13.957904 7.5664573 -4.8340545 -5.8415365 -5.014175 -7.3117766 -3.9865386 -0.6216723 0.19282223 7.2774086 -7.055507 -8.4359045 -2.7539916 -0.45796973 2.431147 10.008229 4.1942654 4.8005157 -3.9931712 4.6919527 1.4991293 3.1714497 -4.681186 6.5402036 -0.7667906 2.1710753 -7.607944 -3.0537648 5.698379 -3.853292 -3.842603 3.9945314 6.493084 2.3300796 6.27252 5.850004 4.626469 2.3049092 -3.5033078 -1.5361168 -3.6213984 -5.0770774 3.124477 -5.441587 2.3935366 5.530959 -8.819866 4.575503 4.3679004 3.1333866 0.31438172 5.6534753 4.1840076 5.700511 -11.548621 -1.9417895 -5.1690636 -4.7215557 -12.364213 5.656243 6.217128 10.763676 -3.4727488 -7.8557014 -2.72819 6.8738313 1.6413362 -1.6002105 0.29269618 6.1773796 10.928569 -2.86627 -7.637928 -2.3977034 -2.116869 8.278734 -3.446392 1.6764312 6.995838 -5.445583 -1.097195 1.0376472 3.5383146 -3.8492825 -9.888127 -2.7063978 3.4172635 -3.8816564 -0.5570546 -3.9217107 -1.5935392 8.1265 -4.9195085 -1.1693547 -8.97554 -1.83596 4.8718724 -1.669353 5.249487 3.6713398 0.3074076 7.493572 3.7299478 -5.5715294 -6.4808397 -2.4319115 5.9766006 -6.528007 15.293596 6.073584 0.26694041 7.3158383 8.21682 0.16113707 -8.48405 10.948048 9.57588 -2.236846 1.9239764 -0.27603436 9.683757 4.8612876 -3.8247645 -2.0442786 -2.27943 2.5989466 14.054171 -8.050704 -6.169486 11.45249 -8.701247 0.983021 7.400625 -2.595453 -5.263861 -0.11087016 -0.052260764 1.5172825 10.443163 5.216031 7.3676844 -6.16505 -9.396688 -2.011674 -11.322339 0.033162832 2.3494947 -9.226363 18.724506 6.773578 -6.1106014 -3.0581458 1.285413 1.1786996 11.540028 1.0495875 0.30903578 -2.7995012 10.323598 8.926263 -2.4470563 -2.9744573 2.151485 1.0277255 -3.8532414 -3.3667912 4.787392 0.9836808 -3.401534 2.3060637 2.3718934 0.22734648 13.488224 2.6940165 5.7035255 0.33847505 -3.8713388 -0.5879474 5.4536057 1.2738844 0.4000049 -2.0677953 -6.283267 -11.166773 4.7868853 9.056202 0.8947421 1.032354 2.2547615 -0.61730474 5.7987285 5.4151187 1.8199962 3.1428137 4.1949506 3.1134949 6.0493793 7.210061 -4.4262056 0.96631646 1.475843 0.092958495 1.595839 -5.8557854 -6.4284363 1.9769222 -12.15436 -1.2354782 1.6148539 -1.0767317 -4.2833233 0.9837517 1.6405326 6.2919 -2.9112003 -2.1043835 -1.6910853 4.3333955 3.7577934 -1.5763993 -2.5835032 -1.8521132 3.6784222 -4.8563046 -1.786147 -0.2078088 -1.1945121 -4.3689733 5.670037 -2.1387403 -2.5809207 0.43613896 6.3211102 4.529311 0.5062885 2.1081574 -4.118894 5.0178695 3.0313866 -6.5172796 1.4491282 -4.4035683 -0.3813607 -6.9663644 -4.551742 -1.1543971 -0.7268861 -3.029604 -0.046964124 7.215818 2.707855 2.3752246 -3.1846437 0.70384806 5.325071 6.136651 8.876694 -3.8673499 -0.65117544 -2.1687891 -1.6130545 -0.54930806 -6.518586 -3.8095589 -2.0139365 2.3973083 6.648185 -6.3625793 5.2182336 1.3287809 3.7584674 -1.1865976 8.8520775 -7.466055 7.8063784 -3.5560403 1.6061044 -9.329381 -0.08319472 4.4263935 4.2648025 5.206491	Carumonam is an N-sulfonated monobactam antibiotic. It has a role as an antibacterial drug. It is a conjugate acid of a carumonam(1-).
62572	0.73098683 2.6635535 0.3438936 -1.949411 -1.2812853 -2.3170335 -1.5862789 0.53698367 -1.3373545 1.1792451 2.2165499 -2.670912 0.5904722 0.18389115 -0.765801 -0.64267904 0.65178657 -0.04357766 -4.257983 1.3152919 -1.7765751 -1.7867907 0.40942764 -2.034492 -1.8280005 -0.9651234 0.1447953 2.9469328 -1.6219466 -2.4592392 0.8030803 -1.9525715 -2.1959355 2.0103083 2.7657487 1.6153197 -1.0356394 2.6032197 -0.2915465 1.7680337 -1.1287117 0.516286 -0.7355447 -1.6819504 -2.29295 -0.7949617 0.18887606 0.91352034 0.12612857 2.8704772 2.797437 0.913332 0.8522035 1.2015979 1.0775335 -0.57135296 1.4935169 -0.363282 -0.7827975 -1.049997 -0.47533336 -3.295089 1.1770298 3.8210368 -0.08139497 0.8440844 1.9500775 0.15244853 1.0431952 0.7953973 -0.21226774 1.1121502 -2.810165 1.1036168 -1.1447396 -0.16549583 -2.0401547 2.2946901 0.5615444 1.9251605 -2.3622196 -0.14107604 -0.7974876 2.1040192 1.306891 -1.6902912 0.830012 1.1783197 4.4439993 -1.3844894 -0.48879164 0.34949517 0.20042105 1.1246753 0.08498911 1.5925761 1.1773547 0.21647307 0.9525289 0.32268786 1.2025884 -0.76840186 -1.3386738 -1.285904 -1.9845165 -0.20469694 -0.6280462 -0.18888037 -1.2611972 2.2179499 -1.3775417 -1.629944 -2.9294252 -0.14141056 0.0054130815 0.3714567 -0.6457351 1.9524661 1.0306499 1.146749 1.5223585 0.15127921 -1.2479346 -0.52265835 0.65189725 -3.071731 3.1446958 3.3616676 0.11299148 1.7062433 3.4585316 -0.33848003 -2.655996 2.3289158 2.3366585 -0.041908607 -0.442255 1.6193529 4.243151 1.1224239 -1.9185624 -0.046976894 -2.4484677 0.8620975 3.285919 -4.6439333 -0.60033625 1.8478602 -1.4531585 1.1248248 0.08877453 -0.06167856 -3.368548 1.3943044 -0.20215464 0.6038881 2.2047305 3.017745 3.7136748 -1.4422663 -3.6350143 0.48105714 -1.2255948 -2.3358188 0.7786478 -0.84787077 3.8125365 2.2761223 -2.0635843 1.3468117 0.98579395 3.6585202 0.2598047 1.2767249 -1.1843554 -0.3996355 4.0127954 3.0229788 -2.6301057 -3.331465 0.6717823 -0.18140423 -2.3490784 0.6619334 1.568447 0.6095754 -1.6364285 1.3927631 1.0852332 1.9658054 1.1833572 3.7875433 0.6370141 -0.5530183 0.95072377 -0.58091545 1.9822699 1.2897285 0.62825084 0.59171957 -1.5711087 -0.14111185 0.5777063 1.9946442 0.0848584 -0.28491265 0.7210251 0.3961122 1.0078034 1.7810616 -0.04466483 -0.77073467 0.8176055 -0.9304594 0.06590873 1.0559571 -1.3988851 -0.69514656 2.2652676 0.22769912 -0.7861023 1.6678903 -1.3892702 2.0182595 -4.668079 0.9489246 -1.2369132 1.5640483 -1.520106 0.8180555 2.0214815 1.5778078 -0.83363146 -2.4997659 1.5332887 0.6808072 2.7135537 -0.4051505 -1.428982 -1.3455738 -0.32445517 1.3194475 1.7963142 -0.37986907 1.4906808 -0.31456134 -0.043943137 -0.16023436 -1.4059402 0.3450778 2.0683777 0.63329864 -0.48550218 -0.5360553 0.017109647 -1.0058208 1.6422229 -0.8855523 -0.026636124 0.34137404 1.0123577 -1.2320335 -0.9670919 -1.5164454 1.4892529 0.97583354 0.52827996 -0.45839036 1.7914304 -0.7108803 0.3163947 -1.3899511 0.5630387 0.96263254 2.8044927 1.4921043 -0.53788537 -1.2349529 1.3178573 -0.9038377 -2.0722792 0.26315033 -0.68597436 1.643379 2.5491316 1.0752712 0.8087712 -1.3451191 1.354491 0.45165676 2.8927186 0.96093446 3.0516727 -2.2879126 0.41764903 -3.5862381 -0.4745219 0.1546959 0.318003 1.8117965	Ethyl 3-hydroxybutyrate is the fatty acid ethyl ester of 3-hydroxybutyric acid. It has a role as a metabolite. It derives from a 3-hydroxybutyric acid.
122391345	4.284533 6.863317 2.367147 -4.4439993 -2.025054 -6.898424 -5.391051 1.7606323 -7.8651648 7.734772 11.757509 -6.0976505 3.317399 1.4969606 1.5464953 -5.05451 4.445982 5.1946726 -12.125432 3.1231098 -1.9240875 -3.0581067 -2.166831 -9.236984 -5.523429 6.506817 2.042693 11.399903 -3.6121252 -6.5651674 -0.24081543 -6.9090376 -3.3131065 5.164948 14.373188 5.6599145 -0.8680255 10.635849 -0.48838013 5.5269365 0.024174303 -8.423282 -1.0435171 -0.9199502 -8.029675 2.505431 -0.63980997 2.055449 -2.6084661 5.866867 9.1750765 4.1907544 8.589239 6.7442293 4.600804 -5.655667 -1.5124426 0.15734288 -0.6083727 -3.4254756 1.0304209 -9.389376 -2.1005867 12.126477 2.7969146 0.12515157 2.6970885 0.15885288 5.1195083 -10.976324 3.638781 -2.1582286 -4.618932 1.4765018 -0.76657844 2.5086608 -4.4245424 8.96619 2.7838442 2.0460272 -4.184475 -0.64117414 2.2303846 9.94451 2.4217165 -0.6755017 -0.3134027 0.4713794 8.981917 -8.535776 1.9138076 4.9272866 7.5316277 -2.7418265 -3.2617009 -1.2602832 0.23596853 1.3264332 2.2562547 2.5511363 4.3937473 0.54596907 -6.741323 -0.7220595 -7.134218 6.373853 0.5571085 -0.34391904 4.67442 7.3918977 -4.7382965 2.322981 -10.236447 -4.7738876 1.10125 1.2341564 -6.7503624 6.3055396 8.059289 9.611957 14.990744 0.6870667 1.4669203 0.38072875 9.794998 -20.534369 10.583808 12.927783 -5.057457 10.820579 10.247128 -7.674658 -5.5968227 4.4470162 10.235697 -2.8810654 5.5704174 0.36501622 12.204094 5.4960823 -2.958653 -0.34276628 3.2217216 5.67601 10.718617 -13.756271 -3.7833989 11.615428 -8.3351755 -0.8317976 0.15199097 -1.0630897 -11.395562 1.0578727 -2.853211 2.2901492 2.3431659 8.72062 15.214305 -3.6450057 -13.211227 5.4571476 -2.6706526 -5.797609 9.510001 -0.12291114 4.9379463 11.225336 -5.1095004 5.7785883 0.9183138 7.267215 0.35127276 3.160288 -0.6727647 2.0857472 11.845311 4.2970195 -5.530448 -4.5144143 -0.059040964 4.059621 -5.12964 0.12966497 7.249895 0.96976626 -3.5305808 -2.196611 4.565267 6.9657884 2.5931163 10.409794 -0.21530464 -0.009520706 1.4841003 6.449218 5.3412313 4.300878 5.6765876 2.9995513 -1.0161393 1.0505698 2.878056 2.403361 4.541631 -5.6586075 0.82658255 -4.941134 1.3657593 -1.547961 -3.5640717 1.1094373 5.961444 -10.185814 3.3940759 -2.8669276 0.68555325 -7.6693883 5.2854443 -4.781681 -3.776568 8.135309 -6.1343975 4.59327 -16.277271 3.113181 -8.898739 -2.325734 -4.729575 5.416128 4.839533 1.0113757 -0.8313831 -4.729327 2.936904 0.6178303 12.491047 -3.167717 -8.880048 -5.9953756 -1.8532633 -2.2906778 0.7561606 -2.5373282 0.96892375 4.260926 -0.92597616 -0.26108277 -4.6259723 10.665906 9.951056 2.3251219 -2.2657402 2.205377 5.2242627 -3.3476357 9.333741 -4.942712 -10.179585 -6.3880286 3.8004954 -5.2901626 -2.9478402 -3.9932048 1.9653937 1.2188408 6.4239364 -4.154265 9.796667 -2.2599192 -5.8360453 -1.6086837 2.040675 2.5125973 -0.00081191957 13.246662 0.39880145 0.2812977 7.300932 -4.8427253 -6.6657004 5.271221 -3.5307107 1.2089357 7.7846313 6.0891347 0.3481317 -5.4701467 8.247751 7.059797 5.9388328 1.4313893 7.2636538 -0.74815494 4.9392624 -3.018641 2.622148 0.38850293 1.6018534 2.8494203	(7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoate is a docosanoid anion that is the conjugate base of (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoic acid.
11730903	0.6223976 5.005656 -5.233451 -5.2153745 -4.2766204 -9.1261015 -5.49279 3.1313818 0.93232745 5.5647426 11.088277 -9.816368 1.7484041 15.26288 8.522298 -2.935405 12.314123 0.44234467 -18.11006 1.1938708 -1.3313489 -12.857649 -3.3078346 -7.8900404 -1.5898671 -0.6641103 2.364283 19.890638 -3.3271084 -4.9430666 0.13467218 -2.0005503 6.4543796 6.586167 7.906403 4.6120887 1.0980116 4.2046595 -1.4647701 -5.7374396 0.9972912 1.4445535 3.1396804 -12.351699 -1.0401335 -3.7183242 7.099886 -4.3808393 2.931858 9.92211 8.125191 -4.2715073 9.548998 8.881786 1.5944089 5.8673725 -9.555224 -3.1776426 -3.8843675 -4.2851214 2.6339304 -5.6282783 -4.16177 9.915232 -4.4629602 -2.4046295 5.0739193 5.0906796 1.2703295 3.2746694 4.031144 -0.3599295 -6.8744307 0.6988351 0.0437428 -5.3810067 -10.800236 13.392804 11.390205 4.614887 -2.2290263 -4.4784856 -2.3685114 3.805958 1.9885752 -3.5115592 -0.45639536 -7.9732566 12.984582 -5.015562 0.058653504 -4.2853246 1.9502034 0.05090922 0.8819068 4.2685885 3.9381669 3.1826851 -4.067808 -3.0790067 3.125264 -13.568979 -13.748339 -4.26911 6.4399853 6.7828507 -3.2744954 -4.96685 3.1859303 0.8652463 -7.119989 0.57066417 -5.07082 -3.2101142 7.9435306 -9.154324 -1.254728 -1.2964232 7.178555 15.800043 8.83595 2.3374865 -0.21481428 -0.6288275 11.248556 -15.8714075 11.799861 7.592948 -7.582275 9.287387 4.5514197 1.1682801 -14.539183 4.5165215 18.582012 6.445666 -0.6450328 0.670935 12.794392 15.442491 -7.8812957 -2.8437421 -2.421981 9.267096 9.91793 -16.791939 -5.891859 1.6688126 -14.522359 1.4663913 3.14163 -3.6042175 -22.771656 6.701951 -0.0815094 -1.0056612 9.853065 6.338085 6.362022 -11.67584 -11.048348 4.4445095 -2.16077 -9.354207 4.0202394 -2.5898585 14.096639 10.4882765 -7.91267 -6.7828865 0.16985424 10.082369 5.5040927 -0.3795179 -4.6629615 -3.0063465 7.29624 8.170195 -5.463567 3.7824087 2.4489405 -1.8527021 -15.367317 -4.767318 7.765519 -1.790706 -9.073152 3.3497822 1.7711467 3.875035 4.5867844 6.1789246 3.096706 -1.1336111 -3.726346 0.78127915 9.943453 -3.448985 0.6048069 2.846637 3.9749181 -7.9833374 5.4472055 8.547337 0.19651246 -0.524056 1.5215769 -5.3014402 5.8277187 1.6380033 -4.2973785 7.833047 -0.47723684 -9.584509 5.8575225 1.1586193 2.5308738 1.4707698 1.3540971 -3.0102556 4.4887805 -5.3609996 -8.216927 2.2136776 -9.797501 -1.9381812 2.8884354 -1.8067691 2.5126698 -1.2903086 6.9265084 7.56427 3.1200907 -3.9779792 -1.6248827 0.78295135 0.06548232 -1.9198439 -4.696745 -10.859185 -1.3507673 -5.287326 -8.931779 -1.2524946 -0.37872273 -0.32317653 2.8863094 1.6329234 -3.7161412 1.2519797 3.2890868 7.8800426 1.1795542 2.8658602 -2.1991374 -1.276079 7.5488353 -9.669359 -0.6110914 -5.456231 -3.2610805 -10.274839 -7.569588 3.4226346 -9.222207 3.3104022 3.2141101 3.0519505 4.5327578 2.969726 3.1142523 -5.418798 2.0319989 15.228484 9.37752 0.49449253 3.8846476 7.979643 2.2892904 -2.2103553 -20.150068 -0.9786276 -8.524175 6.589098 8.526459 -8.466181 -2.3850367 -0.6524725 16.931883 6.818556 5.2186713 1.3998356 14.415751 1.1401839 -0.7763362 -11.679971 5.9535813 -2.7279558 5.042491 6.8905306	Tanariflavanone A is a hydroxyflavanone with a pyranochromane skeleton that is 3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, hydroxy groups at positions 3 and 5 and a phenyl group at position 8 which in turn is substituted by a geranyl group at position 2 and hydroxy groups at positions 3 and 4. Isolated from Macaranga tanarius, it exhibits alleopathic effect. It has a role as an allelochemical and a plant metabolite. It is a hydroxyflavanone, a pyranochromane and an extended flavonoid.
25200940	12.902502 34.88557 15.640781 -25.920664 2.1951332 -50.675404 -3.770319 23.146524 3.4297843 18.862226 24.099358 -31.635925 -13.120955 -2.5989816 -2.0682204 -16.448557 2.98526 4.0454946 -62.18759 23.995533 -37.39215 -47.17183 -24.547659 -43.781715 -25.694633 24.60007 11.056928 37.659473 -17.987747 -28.837364 5.0101776 -27.279789 -6.402739 33.032455 47.37873 18.101473 -17.019869 59.23643 -10.081597 21.353298 -31.839767 -10.750687 0.11419514 -9.775374 -37.20974 -0.34193313 -4.5546184 16.878029 -12.014782 44.477795 44.239555 3.2954156 33.25995 19.537329 36.863377 -17.554068 5.3940353 13.650764 -12.593866 -14.749138 11.463112 -44.600597 11.801973 52.05296 8.077334 2.1485784 14.713361 -2.5457306 16.109297 -15.532608 -1.4012749 6.191865 -39.28278 22.362131 -8.180448 -1.9733472 -33.561134 33.829857 4.592418 15.663465 -40.30034 -24.324762 -5.9782186 19.173647 15.467074 -14.747395 29.87856 21.400248 52.110558 -13.423646 4.056834 16.829952 9.593698 3.7501755 -9.537892 3.2818015 25.510693 -3.574457 12.328657 9.941076 36.184246 13.397012 -37.782204 -12.092191 -14.528237 13.23001 -2.3039489 -0.71245676 11.244679 42.42851 -32.4637 13.011923 -19.95539 0.18284178 37.732384 -10.2193775 -12.056361 14.339484 37.692986 31.130346 47.359417 12.502992 -51.372864 -9.956857 23.134588 -68.36752 49.70288 52.06391 -13.972579 31.60913 35.671207 -6.820604 -41.517876 41.803295 55.970955 -3.607849 22.183802 2.9816601 69.82969 17.916168 -25.37447 -1.7064797 -0.31554443 27.087412 67.22749 -60.154545 -15.724508 60.4995 -34.992332 8.622513 19.929592 13.898613 -41.70368 6.137624 -7.5216265 23.77171 52.264996 52.126785 67.81889 -8.461701 -55.928455 5.937351 -36.29793 -23.502895 26.649267 -13.063998 64.31166 31.808807 -42.58772 21.424936 26.253782 46.732265 13.606223 -5.175125 -13.864842 -2.4572537 68.29594 41.58525 -28.822153 -43.9894 -9.067431 6.129436 -33.479187 6.8005676 22.25308 8.591177 -5.4414353 -3.5830216 28.643362 26.182661 23.739252 53.624462 -2.1217782 7.8317122 -6.4333463 13.935643 15.600609 18.993757 11.686032 5.2155514 -29.20256 -6.873227 24.190453 38.313313 20.091751 -17.94844 5.9246316 1.0691752 9.370564 26.419758 -2.9090912 -11.164239 -1.9694403 -25.446121 -9.646729 7.606497 -25.967007 -6.2745676 38.81036 -13.52481 -11.66346 14.842719 -17.76086 33.432766 -64.0685 -14.909375 -27.663317 12.23388 -16.593931 28.397568 1.7549751 18.105333 -11.546074 -15.795964 9.190163 -1.2061181 53.017315 -2.646143 -34.551605 -12.426966 3.8390472 -6.242231 7.719698 -16.555283 35.915314 5.4688783 1.732728 -13.285544 -17.418402 13.040988 28.225677 6.282349 -9.524308 14.324912 7.7875543 6.933982 18.878304 -45.493195 -20.797997 -2.8987536 -2.9990335 -24.3714 8.176035 -17.120192 27.029753 -7.356501 9.09781 -9.584575 39.324432 -17.801538 -7.3898907 -2.1893842 7.982913 3.18523 38.60804 46.390244 -11.277016 -32.680565 23.648678 0.40327793 -9.975902 -11.191433 -12.679905 -2.917717 40.6963 -7.615368 -3.7116134 -11.195407 29.287594 9.01675 39.6904 -7.3201284 50.25861 -13.174594 12.119422 -55.84416 0.29288882 -5.065836 27.817396 29.017378	7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(6-) is a lipid IVA oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; major species at pH 7.3. It is a conjugate base of a 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA.
136273292	12.2502985 33.043835 -6.806685 1.2982469 7.144089 -38.14803 -10.259855 23.016708 22.000103 12.827924 16.444454 -25.67366 -5.3225694 37.40543 4.0879974 -5.2340937 13.91649 0.27683187 -55.378197 26.260199 -17.830921 -22.160221 -28.939392 -11.322556 -21.901016 -0.24123514 -5.9500556 24.814426 -3.268538 -22.11095 2.0189476 4.7648945 8.3389015 17.886215 32.063995 2.88148 4.652563 16.904243 -1.4462625 -15.41896 -11.484841 14.973587 -0.09793148 -9.035686 -20.846914 -1.7553802 8.730007 2.5080404 3.5677338 10.836418 24.141142 -12.607545 11.651233 13.923661 16.825453 -11.392674 -7.636288 -11.287511 -20.422697 -10.703194 6.560586 -5.674565 9.658159 20.572184 -15.144972 -2.3906088 2.434688 13.204446 8.257978 -1.6176287 3.299025 7.3979244 -26.16522 8.863135 -2.4073534 1.2918165 -28.78576 26.862442 12.642916 13.339288 -10.410537 -21.607578 8.094703 11.290345 -8.328608 -3.9453208 24.64726 8.297562 22.159657 -22.291769 -7.0221844 -6.459023 7.0257525 2.4778945 -13.104296 2.0031016 16.874289 -7.766558 1.4211191 -5.8131394 3.5856905 0.064816296 -29.911198 -3.863483 17.568857 -0.75040454 11.42968 -9.857359 2.2682061 27.007912 -20.063894 -5.477721 -5.3361506 -5.4913073 33.84575 -9.883865 0.57307327 -0.82277286 26.006414 16.327484 24.454844 -4.4140525 -45.308727 -5.5356274 23.975245 -29.865015 43.58033 17.725155 -5.951442 26.907402 13.549879 7.2163177 -34.587837 29.537874 49.545048 4.2990575 22.255863 3.4540606 25.25012 34.054466 5.459145 -7.63726 4.222562 16.699297 44.611805 -8.637938 -11.902059 42.894176 -30.202686 5.598502 28.884962 3.8605106 -46.325966 -4.715891 -8.657016 12.293738 36.408836 26.764246 24.653078 -19.818277 -19.605936 -8.367673 -45.392933 -7.674312 5.1464243 -22.464529 56.85951 17.231155 -19.237906 -8.221525 11.961618 0.24666624 25.530811 -13.53488 4.3726273 -7.3651123 27.944162 9.109927 13.339536 16.227863 -5.0735908 1.9532331 -6.1509438 -7.055771 21.395288 -8.861355 0.12665355 -10.493847 4.3058643 -12.798335 26.842133 3.8193662 1.4470086 -3.818383 -11.281114 17.831532 -2.2588468 -12.625002 -9.487194 1.7672803 -1.8990327 -18.068365 14.1586685 20.326736 18.73113 11.456932 4.874235 -18.996866 15.368273 17.06792 11.238293 9.845254 -6.4175467 18.457983 -2.1673398 19.127413 6.3163147 13.881767 2.6641517 -13.415998 -7.388031 -39.993004 -12.28096 5.9668574 -20.498503 -22.34998 -12.247816 -13.164689 9.673292 -12.883368 4.388097 16.463146 2.818891 4.7245317 -10.814676 2.1793776 24.737118 -1.0034586 -4.062686 -11.395231 5.9820504 -20.193336 -14.304093 -1.5495547 10.166273 -6.348035 7.1978073 -11.625811 -3.3047464 -4.369622 16.502075 14.644462 8.330058 1.1746924 2.4255526 22.47221 -1.9350488 -36.309948 -11.372658 -5.0909553 -10.296231 -6.1953945 -11.360603 8.133071 -1.2378747 -11.104174 4.985329 2.2735705 2.2612064 2.7460196 4.6409373 12.761858 12.572519 -10.8948765 36.113632 10.270665 11.716207 -20.498497 -0.77691734 4.5027523 7.6629477 -22.105679 -8.667688 4.4157214 9.361884 -27.047743 -5.2570024 -14.506793 10.4709635 -7.661637 -0.8134418 -14.432416 35.134796 -10.83739 2.84461 -22.299446 -8.621902 3.4858108 -0.4651217 11.274823	5'-CTGC-3' is a single-stranded DNA oligonucleotide comprised of one thymidine, one deoxyguanidine and two deoxycytidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGC.
132282133	7.1062703 22.961199 5.3737497 -8.184977 6.832869 -30.32384 -4.089056 15.699402 8.131228 15.441749 16.693594 -15.133204 -2.907486 11.952477 7.590412 -7.4026036 10.803236 -1.0363963 -43.31431 18.236034 -21.868435 -23.75962 -22.043564 -20.663502 -21.04006 9.240186 5.104394 23.927273 -8.029784 -16.305723 0.92808014 -0.6998821 4.005289 19.448984 28.358368 9.402871 2.0306654 24.69952 -1.0056216 3.0187526 -15.962985 -0.023627013 -4.9448304 -7.798812 -20.77944 -0.3532896 6.820692 1.434783 -2.2167096 16.673445 23.476107 -1.8810688 15.959174 10.598985 22.73631 -6.1681376 0.75905645 3.097832 -8.388724 -13.987927 4.6366825 -15.0028 11.134903 22.512163 -5.3416734 -1.8250993 6.519229 3.3097653 6.9393625 -1.1910442 1.1850309 8.920138 -25.87942 12.622735 -0.681561 1.5138918 -24.36731 15.649793 6.612912 8.857979 -14.596396 -11.510728 -0.77588624 12.04229 4.2179794 -4.644685 13.880989 6.2085996 22.147879 -14.0676365 -4.4285374 -0.5789239 9.844457 3.5715334 -7.5845594 -2.8325036 16.362194 -3.4941132 7.449258 3.1432812 14.577489 9.110527 -16.196836 -2.8816752 1.5668288 1.6344212 0.6965419 -1.2489817 8.027178 26.174358 -21.794155 -2.063007 -12.540771 -3.98766 19.318949 -6.6723967 -5.8251667 5.344356 17.93893 17.733885 22.668499 0.20953736 -28.535187 -1.8609947 14.808216 -33.295776 35.303467 19.33628 -9.829949 24.871296 14.940339 -0.946038 -24.078384 25.35418 34.85814 1.0295477 11.237539 0.43576026 33.42709 22.176735 -4.972177 -4.708684 5.0822964 18.505198 34.757507 -28.206402 -11.79231 34.856926 -30.320168 4.468697 19.113964 2.0136206 -27.14545 5.3139806 -9.680305 8.508943 25.68903 26.008133 33.062084 -15.185088 -22.732475 2.2101007 -25.857595 -11.024321 11.541087 -10.910976 38.882977 18.110441 -20.14352 -1.028063 10.294465 17.6897 13.217835 -6.6998067 -0.2314583 -6.6095486 31.601515 13.670619 -5.868872 -6.151454 -0.88124263 -2.0616271 -11.823383 -1.3975995 17.649137 1.9352204 -2.213708 -7.504312 3.9500773 -0.0960233 18.432049 16.703447 4.4265747 -4.598129 -3.3187177 11.443323 4.517566 -2.185622 0.30704412 0.33605814 -8.682125 -9.780947 15.603629 20.609877 5.231979 0.6363685 1.4575737 -4.802469 11.104275 14.501808 4.1980495 3.8078048 -1.0074575 -1.1988492 0.39927566 14.658176 -6.2817016 7.303839 14.227 -4.037341 -4.837361 -6.8700514 -9.964605 11.891886 -21.95667 -11.652331 -11.013783 2.317336 2.3901055 0.45082933 0.6385417 13.558579 -6.5621862 -5.758521 -2.5814009 1.9195546 24.011675 -4.319335 -9.247929 -8.61577 4.0321655 -1.3676456 -1.539812 -5.7717957 15.031771 0.2531826 1.8424642 -10.835682 -4.9935184 -0.07465941 17.28227 8.668755 3.6704307 3.464716 -0.23563898 9.483397 7.570187 -27.39257 -8.912625 -2.71833 -6.4314566 -11.815162 -5.673541 -3.8740025 7.935687 -5.3708606 12.336688 1.8519328 13.256586 -7.619324 -1.994245 4.916682 13.379192 -3.006483 25.775145 13.055324 -4.6234837 -16.300663 2.9832153 2.5422173 -0.036914796 -7.3457837 -7.9856696 0.60598505 15.429533 -12.323895 -2.2595496 -8.688153 14.716041 -2.232587 14.926259 -6.7419434 21.741188 -6.2631116 4.31195 -22.848448 -1.3206542 7.1459455 8.977171 9.845104	Oscr#15-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#15. It derives from an oscr#15. It is a conjugate acid of an oscr#15-CoA(4-).
72193689	10.186391 77.93398 3.1161296 -1.7884152 27.83352 -105.46503 -25.396288 52.029934 58.779144 29.908869 35.986374 -66.07399 -26.191235 80.390114 27.586603 -15.054253 24.714298 -10.399079 -133.34778 57.747246 -57.48105 -48.87525 -82.625755 -26.026121 -55.627407 2.3705294 -15.979463 48.27559 -1.0802176 -49.113243 14.683245 14.38231 20.659534 30.755316 82.743835 -0.8191651 11.105477 47.357697 15.402533 -32.408417 -42.130157 22.946482 -20.628252 -21.129614 -48.830986 -3.6063855 19.862165 8.283136 7.027186 40.078888 62.63652 -20.655174 36.80362 34.689663 54.727066 -21.776247 -13.607302 -15.190385 -45.999886 -35.67764 9.742108 -27.76915 26.847626 35.556488 -36.10587 0.21566246 10.636534 18.724182 13.371538 6.9970164 3.6199214 10.276735 -61.444454 21.660767 -6.931921 7.893529 -68.491295 59.572975 18.663485 30.069702 -18.469017 -37.012306 8.997123 28.266752 -7.8661957 0.94389755 59.71207 20.93385 44.94595 -50.414337 -17.389364 -23.56084 20.19997 -4.762321 -25.283604 -7.6653786 43.22808 -9.731537 5.709107 -9.418597 19.925882 11.715342 -66.04885 1.1188148 33.21257 -8.183485 32.201443 -6.399006 13.966891 57.98475 -45.891087 -3.3633149 -17.67454 -17.992 77.78997 -22.47346 -4.500405 4.8150897 73.10937 43.136826 63.519024 -7.0486774 -108.12926 -3.644432 54.187702 -70.261665 113.47879 42.68247 -20.006105 61.598755 22.57705 18.182972 -69.04972 74.66024 123.30256 17.590956 40.288937 -9.165121 75.461105 79.030876 6.6765594 -18.86819 23.413857 45.17718 103.99675 -36.610603 -26.215784 100.57288 -84.78262 8.950426 74.2878 4.2300973 -105.64643 -1.6697212 -21.783392 25.016008 87.15355 63.09839 74.25879 -41.691162 -38.283092 -6.140562 -94.84456 -19.268032 22.539648 -55.12804 145.17613 34.35809 -38.194386 -16.35172 29.468458 8.8571205 66.887794 -39.16398 13.298093 -15.402818 51.481983 7.90974 27.388002 26.084642 -18.102886 1.7649114 -14.166215 -27.896082 56.650753 -21.12524 -0.14705828 -23.542206 0.18268381 -35.85098 72.00665 7.6818433 7.0504675 -4.8962893 -22.007822 27.350403 -10.995984 -33.26596 -17.823092 -5.737726 0.7182907 -37.87568 38.577232 57.693367 33.016685 26.041082 8.504747 -38.10561 39.415596 49.411297 20.943007 18.310446 -12.380456 44.725506 -9.368439 54.78221 13.045517 36.65147 17.816107 -25.20195 -14.964045 -94.501 -26.293005 15.341341 -39.044952 -52.40111 -22.392447 -27.111961 28.833076 -28.203773 -4.0739064 40.408695 1.5515962 2.75082 -17.53106 4.5421543 59.924316 -5.344527 -19.579615 -22.897366 8.405315 -37.415993 -29.785204 -7.8563547 39.631763 -7.1240754 7.85277 -34.007904 -8.399586 -20.739056 36.518208 33.424732 22.81562 3.615102 6.7381725 52.393353 -12.694574 -90.20794 -29.336424 -8.992816 -31.447002 -20.91875 -8.203754 17.004805 5.3669534 -22.452745 13.504412 16.875517 6.112052 3.0879836 11.241131 29.256645 31.784279 -21.042177 92.865814 25.755035 17.378466 -45.819286 -0.2738698 20.35036 21.700043 -41.9468 -17.088367 4.2563634 28.619726 -60.33619 -8.3161545 -41.722427 24.627022 -25.458838 17.755047 -20.834316 65.11225 -28.532698 13.771528 -47.4639 -23.70883 9.216015 3.478295 19.478682	5'-IAAAGCm(1)IUp-3' is a tRNA oligonucleotide comprised of a sequence of inosine, three adenosine, guanosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.
23666830	-2.7880278 0.31007487 -1.2398713 -0.26497018 0.13627821 -6.2435327 0.23509216 1.5573516 -2.8006396 4.2639823 6.4162655 -4.4978647 -0.37136164 2.0133862 5.460954 -4.876181 -2.2542725 -2.1335843 -9.157832 5.105806 -6.6293287 -2.7558608 -2.6598623 -3.5445983 -0.590539 1.6425537 0.035839736 3.5855324 -3.8963969 -5.407605 -2.9662437 -0.96458536 -2.3251705 8.446209 3.709528 3.6314187 -4.8013153 5.5696635 0.32131234 -0.053107925 -0.54177845 -2.1333265 3.4345267 4.0293946 -4.5117197 1.3441209 5.412738 -3.5843627 -3.5760505 4.033105 3.9183679 0.4146515 5.9750395 3.7300675 1.0516585 3.219459 -1.5859797 0.952272 -2.4198744 -3.0315301 -0.72965866 -2.0451653 1.0515218 3.9111016 -7.3515773 2.2077723 1.2242978 0.021318078 -1.7295301 0.05206792 1.8668537 -0.5111857 -2.406198 -0.5311135 -3.5970898 -2.6119 -3.707093 2.1044648 3.7600582 5.0891066 -0.41587895 0.03403718 -1.6972002 3.099108 1.2923708 -1.3815844 -2.6587958 3.3003664 2.4746928 1.3163977 -0.4995782 0.56294495 -3.8080847 2.0437465 -0.7653821 0.7210599 4.413346 -2.7917495 -0.24480706 1.9150722 -2.9519787 1.2111404 -2.3743718 2.8432534 -0.7019053 0.10170627 -2.6548822 -0.7036857 -0.28133932 2.0557666 -9.511518 -0.4034422 -1.5308368 -3.76483 -1.2334323 1.6235049 0.47462195 2.442549 -2.2213705 7.223676 4.365346 0.27219346 -3.195315 -3.6753132 2.9905307 -3.8008854 7.7088914 0.5150046 -0.6818177 2.2116685 5.35159 -1.8363659 -2.2537017 4.5962996 0.7933116 -1.4356346 4.0080743 -2.818201 2.9327796 1.5030735 -4.5624614 1.0774169 1.3901474 0.8689065 8.453392 -0.8190528 -2.7313123 4.7483087 -1.1578957 -0.67075455 3.457059 -4.4106307 -0.66839904 -0.86641026 -0.27686504 -1.7436683 0.50859356 -1.4963505 1.8467065 -1.4980829 -2.2028763 1.4122045 -5.2269683 2.3049295 0.7999108 -4.136339 6.1666226 4.2946725 -3.32301 0.6589 2.5027163 1.6406808 2.7229886 1.2706877 0.67403257 -0.31742752 7.7941394 4.8245945 -2.9615128 -2.9056525 0.6267192 4.5717235 -2.8647072 1.0028177 1.3104802 3.5783763 -2.6118758 1.8649862 2.2086074 0.9053286 5.2906623 5.637903 2.8892012 0.61594427 -0.79071105 -2.745662 3.5456915 0.6938554 0.9865982 -0.70238185 -1.2157228 -7.319556 5.494467 4.5454803 1.0189965 1.2883027 -0.10682031 0.6361129 2.629715 2.9733665 -3.7929506 2.9694924 0.87471414 1.1996112 4.6270266 1.8787854 -1.2259346 1.2615186 -2.132448 0.26066518 -2.6886854 -1.3277756 -3.458622 2.7035031 -3.739114 -3.6793785 0.8924259 1.1807687 0.46143094 2.4299273 2.3589487 6.629379 -1.3616486 1.2241695 0.84696245 1.4489853 1.2009363 -0.45540577 -3.4700089 -1.8368058 1.4264197 -1.8797357 -0.45032096 -1.3965857 -2.7414947 1.4150354 5.4048758 -2.6240296 -5.0188136 0.011511967 1.6765671 2.4658103 3.3269665 2.5974743 -2.8069263 -1.3730524 3.1601863 -3.940092 0.5981117 -0.8675163 3.33947 -1.9210291 0.28325254 0.58049345 0.78925693 -1.8928463 4.7391086 2.7587535 5.049656 4.4646363 0.31189144 -2.5788014 2.1831498 8.452817 8.286598 -1.4415107 1.8963552 0.5031736 3.534004 -5.0813365 -4.902017 -2.820615 -2.8953745 5.2241006 8.076027 -2.4235668 4.089692 0.30957496 6.607546 3.799703 9.928606 -2.4350038 4.949272 -3.2385726 0.030996792 -4.141461 -0.609825 3.500527 7.8760023 -0.87855875	Thiosultap monosodium is a organic sodium salt that is the monosodium salt of thiosultap. It has a role as an insecticide. It contains a thiosultap(1-).
8255	-0.0058699697 0.36523032 -1.0229073 -0.65116453 -1.8299778 0.104853004 -0.3067543 -0.059179623 -0.41461083 1.9322011 0.74602956 -0.31695652 0.5037724 0.86508864 0.599592 -0.3452895 0.844648 -1.410047 -0.85289556 -0.1688045 -0.32842886 -1.1070883 -1.5550328 -0.9616047 -1.321009 -0.9489448 0.32380822 2.2832515 0.5180121 -0.74401003 -0.036574595 -0.16288209 -0.2782481 0.3315605 1.3222286 0.3843422 -0.31616303 0.45309272 0.65365756 -0.27586618 0.81736207 0.8211322 0.6080436 -0.5278724 0.11354318 -0.28537437 0.08524703 -0.4166356 0.4591015 1.1040123 1.2125714 -1.1407847 0.71769464 0.9294839 1.380681 0.46569246 -0.088771656 0.043766856 0.1213527 -0.58234 0.4931587 -0.2399677 0.21500263 2.1189337 -1.0873315 1.3119049 0.59798783 -0.7516737 0.6806178 0.10902023 0.69813627 1.0781009 -1.7128419 -0.054647297 -0.11594213 -0.27251396 -2.1993442 0.58729124 0.6455085 -0.070066154 -1.6251652 0.05151577 -0.31769794 1.1365534 1.0129942 -0.6538112 0.5413994 -1.1338711 1.0799764 0.03436561 -0.6971966 0.52059734 0.5920545 1.1165608 -0.35734412 0.003272742 1.237232 -0.7543417 0.48479655 -0.7868061 1.4391813 -0.9767881 -0.8985471 -0.35219055 -0.9191895 0.27872205 -1.0825632 -0.2501294 0.425411 1.011222 -0.16423279 -0.30502337 -1.297761 -0.10908669 -0.6236998 -0.8632473 0.17283317 0.33152288 0.7434364 1.2166898 -0.24432942 0.6354122 1.0678 0.09112719 -0.2634207 -1.2481246 0.6461387 0.843639 -0.2754057 0.5447508 0.48314697 0.04572531 -2.7308435 0.9900938 0.80520904 -0.12883666 -0.22931704 0.7358394 3.0091588 0.94088674 -1.2375331 -0.38611457 -0.7892208 1.3456293 1.2816008 -3.2678754 -0.38462952 0.5398457 -1.6343718 0.65320253 -1.09606 -0.08194804 -1.9649229 1.5052803 1.523878 -0.69851863 0.31512436 1.7372614 1.286475 -0.9489126 -0.9839134 0.6957175 9.994954e-05 -1.9059795 -1.1249983 -0.16573149 0.5530844 1.6244619 -1.6907331 0.81850994 0.13128096 1.2566537 -0.33044794 0.7881103 -0.25123227 -0.89048606 1.8785293 1.8212309 -0.0052352697 -0.5968337 0.5826581 0.2618726 -0.9307118 0.102353245 0.8190206 -0.06024931 -2.639003 0.282304 0.3995121 -0.08911247 1.098256 1.6396372 0.639908 -0.4722946 0.49209893 -0.27188605 1.3721739 0.17228854 0.85273457 0.8555621 -0.17877236 -0.3224373 0.5884822 1.0955937 -1.0123222 -0.55320084 0.64648837 -0.7506645 0.47678283 0.56826764 -0.31444833 0.5190053 -0.23960325 -1.1276548 0.7464244 0.4144208 -0.03246347 -0.3016062 0.89370334 0.88001645 0.32409894 1.6985155 -0.5855328 0.64478636 -1.7374884 1.2438732 -0.65717924 0.9618417 -0.96956336 1.0166357 0.030187622 0.58882797 0.14371467 -1.4288588 0.98506176 0.52389777 -0.43582866 -0.28631443 -0.9391927 -1.1248207 0.57978255 0.88290954 0.6730685 -0.74183863 -0.67862695 0.1647659 0.16566348 -0.15769957 -0.7634775 -0.16009176 -0.047364954 0.45744976 0.3250055 0.3861216 0.7271084 -0.055801574 0.14666599 -0.29580143 0.021986425 -0.09238444 -0.637363 -0.42034543 -0.91469735 -0.9548197 -1.1425786 1.0132437 0.25405952 0.26867396 0.7504113 -0.39626452 -1.7399182 -0.22663575 0.125916 1.0117526 -0.35132784 -1.5045884 -0.24296784 1.1882001 0.9193343 -0.33952683 -2.4579167 0.7045121 -0.6857016 0.32617944 0.11813617 -1.4099302 -0.77767366 -0.059420004 0.7270285 0.7111002 1.5122374 0.016815843 1.1085442 0.089958236 -0.6072924 -1.8836223 0.40805298 0.02890481 0.084262796 0.5756711	2-methylprop-1-ene is an alkene that is prop-1-ene substituted by a methyl group at position 2. It is an alkene and a gas molecular entity.
44558870	-2.3694851 8.319748 -3.1195288 3.0685904 2.8461947 -21.908157 -3.2773101 -0.19112234 7.2907934 4.829845 1.901161 -9.181682 -12.139652 7.04264 4.6273384 -1.6251633 3.2850711 -7.2587323 -26.282936 12.924547 -9.71991 -13.780946 -8.595555 -4.4581246 -6.9960375 3.8412976 -1.5792339 5.573668 -2.9508224 -3.822415 -0.2400906 0.5789115 3.6957324 14.101104 15.407724 0.40349343 -9.0118065 10.030795 -0.8785004 -2.107446 -10.631845 2.8287559 1.9174464 5.2901955 -7.45165 0.102384 0.85147125 3.3405547 -3.757048 20.122118 3.1230054 -0.3815478 9.987567 1.7557335 8.375383 6.229556 -7.7818727 9.105143 -5.417444 -6.509386 4.537824 -5.255587 3.6301737 6.9266086 -10.919681 0.29434678 3.7247727 6.962128 -2.261289 -2.311036 3.3037057 4.8616757 -8.728857 0.74035615 -0.6643512 -8.771334 -14.15462 14.102424 5.5421314 8.878782 -5.974002 -8.502818 -5.0151305 7.406779 3.7247028 -5.206285 2.4950337 2.598383 10.721013 -3.4996583 -0.6683637 -2.8954606 -7.1230435 4.416521 -2.2787232 -2.7105877 9.851787 -2.2328773 -1.0781022 0.0829801 5.311631 0.53754175 -13.795303 2.6123435 11.582719 1.5844344 -2.1727276 0.1574482 1.7339486 3.3616383 -13.59072 4.2701826 5.5579123 -2.8797972 15.173168 -9.595005 0.9716856 6.497308 6.045429 12.687213 8.498724 1.8019459 -16.343565 -6.429473 5.600155 -12.447864 18.109894 3.5617657 -11.89914 6.622255 3.6297545 1.1157491 -7.6385565 15.372444 18.939838 1.0217254 9.017845 -4.9214625 10.318246 10.019566 -6.5381474 -1.0379473 3.542794 1.225429 21.191175 -2.0559175 -12.303334 18.05506 -10.759708 2.2341661 12.121908 0.23196235 -0.80374277 -0.82710165 -3.0323858 7.4540668 19.481169 4.9952073 13.075521 -4.0142865 -12.17185 -1.0448494 -10.66575 3.3856502 3.534151 -4.4590006 25.473724 4.967257 -8.75354 -4.418316 8.330058 8.679018 9.775817 -3.513344 -1.2702097 3.4971633 12.313677 12.214609 -3.0217943 -2.5468326 -10.729173 5.8462157 -9.500148 -2.3864594 5.245478 0.73625827 6.232845 -9.616249 7.1424003 -0.917016 8.504856 7.443405 5.1224184 6.5325456 -2.3193932 5.173752 4.4001703 2.1892216 0.39681807 -0.273822 -2.1658816 -9.096937 10.444525 11.141164 6.979937 2.0730968 -3.3362083 2.7056727 1.4628648 9.853153 -1.1376874 0.6509664 -7.0891294 -1.2318139 -0.9141283 8.262464 0.97474957 -1.6440668 -1.3614073 -6.67571 -4.403228 -5.0691013 -2.3147511 10.015705 -4.329952 -13.883446 -10.654542 0.95276695 4.4403634 5.45958 0.25182188 6.779817 1.650719 6.5378532 -2.9461753 3.9099877 12.001023 1.0351329 -11.307541 -4.9957466 -3.883089 -4.5146303 -2.301074 2.966632 2.8014367 0.81973577 3.6769016 -7.545116 -2.2876844 -3.738182 2.0016954 4.49872 -4.128368 8.355774 3.1155794 7.5724354 1.1570002 -17.351427 -1.663584 3.336338 -4.868578 -4.231851 3.035589 0.10602035 3.0937395 -8.046957 8.805504 6.654919 6.777398 3.422733 -0.31430003 -0.13112675 -0.14937365 2.4686754 15.459492 9.09135 0.6343568 -8.81209 7.4397936 2.5669456 -0.4212038 -8.382462 2.3499699 3.6059456 12.6134 -14.142883 -0.75450593 -2.088855 11.687772 3.2688174 8.035363 -12.874305 17.685211 -2.7185748 0.87176174 -14.317691 -0.50903624 -2.5814412 8.292526 3.9363928	Neamine sulfate is an aminoglycoside sulfate salt that is the sulfate salt of neamine; a component of neomycin sulfate. It contains a neamine.
135874849	-1.9962068 8.833128 -2.228364 -0.09476513 -2.1882539 -5.4417524 -5.3734064 1.7865056 0.25434017 0.2952697 4.0014076 -7.0064936 -0.50944126 8.040704 -0.7436904 0.24081445 -0.790156 1.1914085 -12.282696 3.874073 -5.761498 -4.3615584 -3.9181256 -3.164294 -4.5144873 1.471735 -0.48745325 2.285146 -0.48140398 -3.8708105 1.7888585 -2.3816798 1.8843327 6.3481364 5.860013 4.956849 -1.3830832 1.543203 -1.1816388 -1.7153488 0.13243982 -0.8137659 -3.6500447 -3.5028725 -3.2749624 -0.06008415 1.4856267 2.7376604 -0.4639965 3.0456543 4.3918796 -1.0637014 1.5064547 3.3316483 0.92022467 -1.8792722 3.2816849 -1.0726994 -4.09844 -2.2600117 -0.5186813 -0.71204615 2.770115 3.86429 -2.7237875 -1.4597052 2.7371814 5.7261887 -2.4000454 0.35526466 1.4009117 3.075458 -5.331939 -3.8157263 -1.1770958 -0.25727656 -2.826563 5.5117893 5.754597 5.2462106 -1.3579398 -5.813804 2.6434886 4.618808 0.12651744 -1.3664148 4.61187 2.6769886 6.099629 -3.8112316 -2.2667592 -3.475789 0.35025823 -0.22405562 -1.4990327 6.5641723 0.18119864 -0.8946657 -2.322503 0.47115588 1.4161658 -2.973474 -6.8337555 -3.4137945 5.626124 -3.1532009 1.7104098 4.0691085 -1.0787653 2.6728115 -2.9261014 -4.504995 -3.9991333 -3.2701662 8.172446 -2.1888754 -0.2725194 0.03710699 4.000169 4.9334974 3.4822998 -0.3239842 -11.144021 -2.0252051 4.768253 -2.2601929 8.627049 3.85535 -1.1624111 4.9391193 4.3066983 0.92692083 -7.5489006 1.9554026 11.367618 -0.8546669 1.8682961 -0.3941335 8.614175 5.8636103 -0.6141448 -4.436586 1.1110226 7.075729 6.8377376 -1.7810756 -2.5213916 6.2310715 -4.5482864 0.6538801 3.2419202 2.4137096 -14.790934 -0.35408068 -0.9108169 -1.6620765 10.109886 3.1228502 2.8382382 -6.1495943 -0.98179585 -0.0032444075 -7.4718485 -2.6741395 4.000061 -4.6282625 8.048963 2.1725159 0.2534988 0.23840092 -2.2250338 -0.9435441 4.5375385 -6.039722 1.0965266 0.13438036 5.665432 4.322134 1.60227 1.2011703 -1.491187 -3.125377 -2.5325787 -1.0419587 6.386491 -4.4909844 -0.33289918 2.922216 4.929007 -1.6094737 7.355132 4.739142 -0.80176187 -3.0399942 -3.3031397 3.1549249 1.7246718 -1.5718627 -0.87986517 -2.3127606 2.898209 -3.543538 4.53016 3.8745384 3.300582 2.9949358 0.16574177 -4.327209 4.080724 1.496509 4.208505 5.8026605 3.4809906 5.265158 4.802313 3.5614748 1.6038048 3.1933587 -1.214448 -1.7327865 1.5827156 -10.92287 -1.8332794 1.1629056 -8.557719 -4.0645766 1.663728 -4.7970247 -0.2906621 -2.2944264 -1.8597432 3.4120688 -0.34410986 -1.1165699 2.4191854 -1.7870742 3.6486793 1.0036745 2.5036554 -1.4277626 2.6517637 -6.839723 -2.843809 -1.2721965 3.563526 -1.721329 0.9194894 -0.07758343 0.84962434 2.4445097 7.123569 2.2365742 1.4367889 5.036874 -0.9137111 0.517493 3.0708373 -6.498485 -0.00936665 -1.1452298 -0.90553665 -4.298614 -4.2319865 3.5475714 -4.329415 1.2347678 2.1619976 0.32457584 3.8719106 0.006587468 2.044049 2.9376771 -2.6364024 0.3660589 6.7424426 1.5951182 3.897012 -1.5977218 0.29108447 -2.070556 -1.672489 -2.6326928 -0.3893389 2.995025 6.8127747 -4.1143174 -3.1820586 1.8299216 4.062474 -2.7032642 0.83825445 -2.8914104 8.181359 -5.4508896 -0.93663526 -5.6478453 -1.2653614 -0.37111256 0.7048771 1.7356951	7,8-dihydromonapterin is a dihydropterin that is monapterin dihydrogenated at positions 7 and 8. It is a dihydropterin and a member of neopterins.
71627151	0.20419395 8.877812 0.15929502 -13.601652 0.415706 -15.602789 -4.225391 7.5714355 -9.781839 4.85137 8.174862 -16.446064 -0.09156996 -6.4359827 -4.0302124 -8.5232315 -1.7099853 -0.3018238 -17.175556 4.3278627 -13.401407 -10.124841 -1.7451394 -14.571844 -5.8300095 5.407663 7.591152 11.2585 -8.198725 -12.215657 2.1987424 -9.784727 -4.1563435 12.194105 9.607003 9.0562725 -6.3288956 12.563136 -2.55181 15.08565 -4.925261 -6.0304723 -3.6821022 -2.196933 -18.565016 -1.102877 -1.7574842 5.640758 -3.5544853 13.61806 10.840249 6.826349 5.274802 7.4986525 7.2805314 -4.558504 7.4910173 1.0996786 -1.7318572 -6.9160476 0.43993005 -12.284846 10.434619 11.280455 -3.8107574 5.970786 9.080099 4.4783893 1.3038856 -0.61154294 1.3197323 6.695531 -13.497069 3.4521828 -6.76447 0.08581304 -5.8331895 2.7987733 3.4639883 11.895511 -14.911175 -6.5021477 -5.7522044 12.861043 9.200658 -7.170085 2.8583236 6.5050044 14.869069 -1.8348336 -1.3615304 4.8197727 -0.3425772 5.365033 -1.0792811 3.8373437 0.5856252 -0.6890532 -2.9548788 6.4504743 7.6672864 4.4360704 -8.109748 -6.566307 -3.8115451 -2.8433516 -4.488017 3.1245065 -0.47926593 11.8663225 -11.354477 -3.157851 -13.716439 1.6923013 4.077277 -3.1786642 1.586916 9.945531 5.8994274 12.340023 10.137243 2.0019732 -9.342375 -1.1339357 4.943797 -15.706537 17.28787 19.492544 -0.81696475 5.1345625 20.40552 -2.882079 -10.13637 11.933465 9.142742 -8.029497 -1.8551786 1.3305942 22.966295 -0.8654883 -6.4023123 -5.798407 0.2906102 10.351694 16.408222 -19.904718 -3.714135 11.98167 -11.465547 -1.1606615 3.092564 -0.80283076 -10.861832 5.348658 -2.616676 -0.06227207 10.944353 10.653015 17.303225 -5.0197806 -16.32417 2.1376808 -5.7626624 -12.840044 7.676389 -6.534218 16.168833 8.608381 -8.098503 4.1416225 -3.2600493 15.073512 2.8105764 2.4574413 -3.152992 -4.5080576 19.983938 15.534812 -18.647266 -25.193048 6.321553 -1.1403222 -8.798828 5.3807206 10.543604 5.2324457 -5.918432 2.9696324 10.771627 14.170755 12.080696 17.424408 0.52639073 -5.435697 -3.33879 2.5071924 6.544588 8.522361 5.797821 -0.433796 -9.004546 -4.803425 4.064143 8.242547 0.5586964 -6.6309495 6.1035113 5.0738177 7.0057607 6.04569 1.802475 -1.1752458 4.495014 -6.2759776 1.5590245 3.3521113 -11.186232 -2.7852128 8.433783 -2.1968694 -1.5716418 7.6172886 -7.117789 6.319593 -21.849659 4.173983 -6.8851757 2.5472398 -14.343005 12.187468 0.17841274 3.5824702 -12.968212 -6.201664 7.4288645 3.4788218 13.065806 -1.6516684 -4.8820987 -0.6468446 2.3967319 1.9511216 3.4540071 -4.54547 7.6442156 -0.6097115 -0.92841506 -1.4868786 -8.010747 7.403635 13.4916315 2.6834028 -2.868322 8.050769 -2.8723845 -0.98465455 12.35719 -6.352101 -1.1382335 -2.2284718 4.6041856 -11.619 -1.5261463 -3.3430328 6.392151 3.8704994 3.9600618 2.0340908 13.877262 -5.742574 -4.7234206 -3.714905 0.612988 5.150349 8.495194 5.214475 -3.0577044 -2.022745 2.8301506 -4.459478 -10.4670925 1.7752213 -1.5929328 2.5565417 14.285669 2.6885138 1.145551 1.9390504 7.4214015 -0.9323892 16.297565 -0.44043052 9.349733 -7.547108 -1.9775035 -15.089258 3.3655722 1.3175013 6.421372 7.8781404	Fellutamide D is a dicarboxylic acid diamide isolated from the fungus Metulocladosporiella and has been shown to exhibit antifungal activity. It has a role as an antifungal agent and a fungal metabolite. It is an aldehyde, a diol, a secondary alcohol and a dicarboxylic acid diamide.
20843365	-1.9380522 2.7087212 1.5678453 -0.13877463 0.9322875 -11.902718 -0.79604155 0.46924245 3.4796934 5.3692093 2.462107 -7.0190005 -3.5370638 4.819574 4.690732 -4.0785303 1.5136807 -4.3546414 -16.404314 7.0767436 -6.0429497 -7.3444104 -5.175347 -6.328036 -4.03471 1.482297 0.74536765 5.1858287 -5.23811 -5.6467705 -2.6320012 -2.3488755 0.42278525 7.9042883 8.516748 2.222509 -5.633532 8.273332 0.7576361 1.3360744 -5.0751033 -0.36497027 0.4725034 4.992059 -5.4753075 -0.34348267 2.8356595 1.5508521 -2.408845 11.984487 5.4002624 0.36773944 8.20255 3.5625196 7.43997 0.40185744 -4.4620943 3.5933306 -1.9421606 -2.5035558 2.6080625 -7.5504913 0.38064095 5.000114 -4.1150827 0.450146 1.1651777 1.2699335 -0.6312098 -2.46911 2.3134642 0.9454249 -5.2306113 1.4852602 -1.8419904 -4.734008 -10.564854 7.2682195 0.94175 3.5504549 -3.3334486 -4.6317725 -2.647986 4.4395723 0.9191658 -0.75496984 2.7508183 3.3460476 6.0095944 -1.5126362 0.12557264 1.3836839 -1.3868324 2.9747298 0.6136234 -2.1326208 7.455529 -0.346304 0.69413084 0.5217543 1.2481908 2.8440077 -8.576351 1.3242966 3.6190848 2.335368 -0.14535378 0.30027604 2.1315172 4.1983294 -8.48891 3.576782 -0.1159445 -2.9573183 5.4520326 -2.8012931 -0.7461397 2.895905 4.962081 8.006859 8.127425 1.1724472 -7.057308 -5.046763 5.032594 -10.249099 10.349397 4.332897 -3.976428 6.5032816 3.337482 -0.0591632 -4.610323 9.227251 8.724655 -0.055181876 4.4842525 -2.3798041 8.79542 6.556425 -7.5074 1.0872825 1.8757792 2.3593693 16.546267 -3.420176 -5.583384 9.16262 -7.15908 1.8493642 5.593611 -0.86075246 -4.3766212 0.7531601 0.3487903 3.798843 7.929638 5.2912436 11.716906 -1.809826 -11.402993 1.4194794 -6.5107617 0.3632682 4.584076 -2.698063 14.753797 5.145527 -6.230712 0.449072 6.000249 8.157354 4.2983484 -0.31023425 -2.3180387 2.1839523 11.336002 9.567927 -2.766299 -4.584303 -3.5685928 4.5989904 -4.6589875 -0.1367609 2.322499 0.6118721 0.37888172 -3.8213494 3.7693672 1.4730103 5.6009417 6.8527517 1.7955172 3.7844741 -2.104071 2.6798375 1.9938058 2.516559 1.8536358 -0.49529642 -2.415961 -5.7000346 5.89861 8.370008 3.0088415 -0.5639657 -1.5150282 -0.548735 2.3501813 5.3072767 -2.4038956 -0.17653176 -2.7971694 -2.1355743 -0.97836715 5.3706784 -2.8201747 -0.3283254 2.488856 -5.0666165 -3.7885408 -0.6452744 -1.8689293 5.6601324 -7.092672 -5.142345 -3.8650396 1.9182472 1.8631252 2.8841286 2.2032545 3.7446141 0.99922913 1.0897629 -1.6742764 0.43042082 7.8651586 -0.6466965 -8.466082 -3.3830252 0.0015751007 -4.303001 1.2581196 -1.8946351 3.0625064 2.1734393 5.056889 -6.4610267 -2.6573796 0.914075 2.0566413 3.750641 -1.8080618 2.3418946 1.9864634 3.229332 2.115119 -9.384515 -4.436328 -0.22851497 -0.73787135 -5.1021576 -0.54337525 -2.048363 0.606516 -3.3681486 3.7578762 3.7426841 6.7748 2.367948 -0.7422815 -2.9584231 1.5849466 7.5525904 9.8415785 5.5733843 1.2219765 -3.3099363 5.746163 -1.120122 -3.9572413 -3.0577557 -2.6300209 1.3077811 10.780109 -5.459586 1.2633747 -2.5242305 9.861025 5.1212835 8.416092 -2.7816463 10.977566 -1.5407947 2.6008031 -7.7436686 -0.3759907 0.113528594 7.738638 2.7614126	Butylglucosinolate is an alkylglucosinolate that is the conjugate base of butylglucosinolic acid. It is a conjugate base of a butylglucosinolic acid.
129626750	2.6024482 8.051061 2.462055 -1.3261108 0.18219897 -12.3168745 0.54118997 5.8752317 3.984365 4.8880363 5.730212 -5.364234 -3.403135 3.6132495 3.1882153 -5.964867 1.5421966 -2.1475325 -12.019903 7.174724 -6.9822145 -8.932558 -9.382444 -4.361987 -4.993715 3.1627336 -0.5885321 3.4182289 -0.71412635 -8.46908 -2.2227337 -3.7315505 3.3710322 5.625427 7.7885094 2.0133748 1.0219215 6.916575 1.7313193 1.8942337 -8.178627 3.7683737 -2.0857072 -2.3608892 -2.5380738 3.677638 4.3594747 -1.4015133 -5.506559 2.7149198 10.736524 -3.6774979 6.0090013 4.6756296 9.679592 -1.4478226 -3.8762093 -2.0422246 -5.344951 -0.7335772 5.1523294 -4.0480986 0.31982684 2.2331855 -2.7147858 3.61642 1.4076074 0.2521178 0.20739347 -2.7941978 1.2974942 3.1398122 -9.146003 -0.029952735 -2.972911 -2.629947 -11.267989 2.0077507 1.4118073 3.6159558 -0.8570908 -7.7901974 -3.3369987 -0.30927384 -0.62240756 -0.81698513 5.2551746 4.189889 3.3148491 1.0150993 -2.375986 -0.40509272 0.32246092 1.7232709 -3.6237836 0.09689589 9.169215 -1.6888872 -1.3593878 -2.698412 5.0276933 -0.06741318 -7.2729335 -0.6402762 0.42860574 -1.042902 2.1777575 -3.38905 2.480928 5.8723555 -3.160321 0.78752357 -1.7792733 -0.628927 9.599481 -0.19312137 1.9346831 -1.2041886 5.531684 5.355298 9.339021 -4.131665 -9.754938 -1.6037755 4.7477827 -10.99867 11.518745 6.4670243 -1.0511961 6.571985 4.2075806 2.29194 -9.796847 8.265013 12.444461 4.143119 5.469971 -4.493661 9.827373 7.4554925 -2.256409 0.8384938 2.8617547 3.169751 12.798147 -5.7846 -2.2232285 9.562793 -5.1366277 2.4935184 7.2646313 0.9177676 -11.174633 -2.1729221 0.28831547 2.7237115 10.282078 3.614499 8.986152 -3.9080637 -6.9796395 1.2341232 -5.8490124 -1.1834027 5.75269 -7.3557115 15.253288 4.1212535 -9.6578455 0.38670194 5.5377474 3.5101492 6.7336907 -1.0310951 -0.22900659 -0.41021314 8.919558 5.367494 2.8909235 -0.8749647 -1.2659714 1.2660111 -6.713827 -3.4689035 0.90875006 -3.7675476 -3.244751 -0.53466564 0.924012 -1.4527162 8.8672905 4.7600036 1.0476143 3.515046 -5.195549 1.3103075 4.972111 0.5798135 -1.821826 -1.2231452 -4.9584637 -6.1009088 4.4346924 9.99845 3.144303 1.1769254 2.2010717 0.042103663 4.5592437 7.4265337 -1.2645983 1.9252132 -0.83138573 -0.46872798 1.5926611 2.437186 -2.856302 2.986006 6.7680283 -2.034889 0.14486921 -3.8847208 -5.0594153 3.1677701 -5.1452065 -6.040498 -1.8759656 -1.2001001 2.5640843 -1.570905 1.3765881 6.565815 -0.44348642 0.15484 -0.9021547 -0.56627285 4.5282717 -3.242058 -4.1727805 -1.9406018 1.9218122 -3.7571821 -4.147953 -1.5944592 4.0037313 -1.9643241 3.9923642 0.59625304 -1.82803 -0.93723667 4.1563973 4.778143 2.12768 2.9844003 1.3289707 5.4529386 0.53515816 -7.6406155 -1.8450605 -3.1825342 -1.9192958 -3.6403718 -0.27055213 -0.90852857 0.20691022 -2.1701667 1.0219574 2.806492 4.412648 -1.3885546 1.329147 3.2800744 7.757134 3.1698322 9.599113 3.9300005 3.1905308 -2.803275 0.5150938 3.773424 2.2266142 -5.455821 -4.3884306 0.035082206 6.129266 -6.549399 1.1061296 -3.0171921 2.7177775 0.5028253 6.7422304 -0.77705765 7.456928 -2.9863877 4.1600366 -6.716215 -3.0444841 1.2205155 7.1553435 5.524594	Pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy, thiocarboxy and phosphate OH groups of pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide; major species at pH 7.3. It is an organic sulfur anion, an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide.
5271566	3.5946102 3.7809944 1.0605645 -3.3189945 -1.5686111 -3.747006 -3.2877626 0.765942 -2.2770803 2.859824 7.129779 -2.9567308 3.6487515 -0.18160978 -0.16198394 -2.2346716 2.2868853 0.23255344 -5.1692705 2.4863071 -0.6160386 -1.574094 0.25707904 -3.617625 -3.4520526 -1.3403304 1.8436277 4.7148304 -2.7325406 -3.676383 -0.30068117 -2.0654476 -2.2880545 2.343971 4.517092 1.3186988 0.7482549 3.1751294 1.8920655 1.979332 -0.41033515 2.2362986 -0.7853564 -3.0003304 -1.3180071 -0.8395287 -0.99092036 0.045504354 -0.8265958 1.8584837 4.294397 0.61401206 -0.935897 2.3272157 1.5680195 -1.2362045 -0.16320348 -0.33430663 -0.57714653 0.074445225 -0.9530089 -1.5644234 -0.30795026 4.6370378 -0.5252464 2.6608455 1.701091 -0.4541603 3.6202931 0.09182732 0.8812903 -0.011740144 -3.8568313 0.96376675 -2.0681324 -0.24495667 -5.0507846 4.003335 1.2063708 3.2249105 -3.0849223 -0.9727854 -0.8983363 3.2114425 1.2721492 -0.86236775 -2.2675424 0.9419222 5.071778 -1.8659096 -0.10429502 1.0531536 0.8310154 2.5820851 0.10364205 -0.32176352 2.6346946 -1.3902957 0.57746786 0.61410505 1.566926 -0.7474006 -1.539952 -0.7589307 -3.0972648 1.3194649 1.0791671 -3.1363356 -0.86917686 2.9828484 -0.3320997 -1.233701 -5.069979 -1.3942215 1.7168163 0.55002284 -1.7635592 3.595448 1.6567079 1.7277141 3.1495185 -1.758506 0.3469593 -2.0696208 1.8098024 -5.0359273 4.069374 3.605047 0.90089875 3.0860877 2.577024 -1.6306686 -4.23559 4.320455 3.2248917 1.6259637 0.86422336 0.97910225 4.877838 2.9166522 0.07407771 0.91347915 -1.964813 0.55830485 4.3501167 -7.4530497 -1.6190189 3.1186416 -0.78521705 1.1424236 -0.7337233 1.0130261 -2.6578414 1.3894808 0.41599768 0.5475162 1.1944218 3.4807358 5.5177197 -2.814554 -5.7117987 1.2810487 -0.6266515 -1.8782645 2.3119354 -1.202314 5.2085123 5.0495567 -4.5705614 0.9307089 1.9699758 5.9379916 0.12990853 3.1012828 -0.94521284 -0.6135069 5.1653776 3.2769809 -2.6248922 -2.4580157 1.6185795 -0.41058075 -4.2735205 0.23615025 1.5546502 0.037702806 -2.7147925 0.986677 -1.1731552 0.7634083 1.3086323 3.8016548 1.7235372 -0.4028422 1.7141109 0.42019096 4.6300216 0.056410532 1.0539794 1.7385013 -2.3784645 -0.44304773 0.3213818 2.9097133 -1.2660214 -1.4828368 1.0924599 -0.16048121 1.4099783 1.2225772 -1.8069046 -0.6072669 2.796744 -2.557696 1.7794824 1.6968088 -1.5605681 -2.7855258 2.8083024 1.4071922 -0.026162643 3.8170075 -4.4206834 2.2838638 -5.1277843 2.7182462 -1.8317838 2.250361 -0.6412653 0.72116256 2.8884273 2.7921424 -0.62362975 -3.364771 -0.46760368 0.84298164 2.9809573 -1.8553531 -2.8690212 -2.0218492 0.22042951 0.82653064 1.5254476 -0.36100155 0.19721192 -0.3445578 0.17396522 -0.07381272 -1.6288475 1.1892018 2.188394 1.4460249 -0.10185992 -1.5104938 -0.14005885 -1.3384281 1.3363355 -1.4102075 0.21674564 -1.8542436 0.69908935 -1.3291327 -3.1183589 -2.9563856 0.55157614 1.2427 1.5437915 0.5242734 1.4582818 -0.9543507 -0.09599442 -2.333301 2.5456557 2.3180294 0.7681952 1.7660613 -0.9574759 -0.0068415515 2.1147783 0.05116424 -3.3449636 1.5425552 -1.8411782 1.9354033 1.3722591 2.2311256 2.8931532 -2.8195314 0.8205987 1.8762085 3.0713265 1.29088 2.1824157 -0.92664105 1.4640737 -3.0454397 -0.06926505 -0.21844134 0.43865624 2.9021788	Diethyl maleate is a maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with ethanol. A colourless liquid at room temperature (m.p. -10℃) with boiling point 220℃ at 1 atm., it is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. It has a role as a glutathione depleting agent. It is a maleate ester and an ethyl ester. It derives from an ethanol.
44229199	3.7093883 15.318366 -2.3938797 -6.5990925 -3.1748452 -7.3975053 -11.031762 7.2483196 -0.030982912 4.8391323 13.519562 -14.409996 -1.6757699 16.88971 1.7680418 -5.387868 1.9621505 0.4690655 -18.714958 5.7364893 -8.926323 -7.6731453 -4.8929143 -6.2623754 -7.551514 2.7488673 -0.5002581 7.8168526 -4.578743 -10.606169 0.8497798 -1.2637066 1.0480311 9.72279 6.9713817 8.158234 0.6326564 5.183351 -3.5512595 -0.7285925 -3.210845 1.6013635 -1.544184 -7.583699 -4.8611817 3.7252133 9.276493 -1.6027431 -0.44612226 3.719698 11.077255 -1.3097106 4.748292 7.561229 3.4458153 -1.7723083 0.34166098 -4.7826777 -7.288189 -2.8257997 -0.3968053 -6.1116886 2.7916071 4.465781 -2.7320206 -2.5990493 3.3516989 3.5696898 -1.9328924 2.1055124 3.33473 3.1795547 -7.5993743 -2.7929351 -5.289128 1.3384624 -7.255323 6.7923737 9.042069 7.7410254 -1.1798251 -8.310538 3.7266212 1.7878397 -2.5531516 -1.4158844 5.909968 5.366757 10.839322 -6.099521 -5.3844185 -6.273382 1.2804549 -2.5956986 -0.057029597 9.04843 4.0189424 1.562639 -2.0027778 4.2257833 1.4671612 -6.013146 -9.614619 -4.068187 1.9989148 -4.978092 -0.68346745 1.3726029 1.058287 4.786499 -5.8003206 -5.646403 -6.5839233 -4.696469 13.097787 -2.8866982 0.21972197 0.68195146 5.866368 8.113946 8.933216 -0.71218824 -15.572497 -1.3438745 7.973426 -7.5411487 13.622381 10.237667 -1.4403346 5.6518526 6.989163 2.9439163 -13.115091 2.200266 15.460492 1.5968863 3.9030619 -1.3397571 12.151552 8.165814 -3.7945082 -4.50457 -5.59744 7.5978174 12.348606 -9.540107 -3.2228243 9.499616 -7.5455093 0.7970395 8.2367115 0.88233787 -20.036772 0.003575271 -0.6820369 -0.008546293 8.269559 8.001956 3.956809 -8.318606 -2.3863945 0.08995764 -10.9948635 -5.2212343 7.1060653 -7.570822 12.159333 3.0913477 -2.4117184 2.6552403 1.3342972 1.5053107 8.916617 -5.9929137 -0.93051815 -2.3186023 10.511008 6.702976 2.5947566 -1.605617 1.1450069 -1.370099 -5.5224867 -0.8396973 4.1228175 -2.6137173 -1.503943 5.6533504 2.5767913 1.4645042 7.8637824 4.947347 -2.138572 -3.1579318 -3.9466476 -0.49598202 -1.8173027 -3.9002948 -3.2913623 -3.455647 0.7096597 -4.1900325 2.3895447 4.853603 2.6038957 4.4904704 -1.6022935 -3.3493986 10.681271 3.4270868 2.3847528 6.318611 3.778844 9.286817 1.6722043 4.0739985 0.5092486 8.330678 2.773847 -2.4497304 -0.56015754 -14.156009 -6.08223 0.28073567 -11.963262 -3.1200306 6.5594606 -7.272362 -0.85213405 -3.8927205 0.033943526 10.37742 0.70162827 -3.5919683 0.9347719 -3.691559 3.6039984 0.6112999 3.117033 -1.9454582 3.5531871 -9.270153 -4.391936 -3.84817 7.4226594 0.09082623 2.6932197 3.7544787 -0.56118196 3.3163583 5.863132 4.2699237 7.4500785 2.874491 -3.7343805 -0.865993 2.8801184 -5.6951876 -0.5557235 -6.1667275 4.2186317 -3.343341 -5.8566756 5.722461 -4.572397 2.6877458 -1.7567546 -1.0877762 2.5367944 0.9571257 3.9775126 1.5267199 0.1491248 3.0208 16.04806 1.6981411 6.4556956 -4.042092 0.63494503 0.26479372 -0.5954332 -6.816652 -3.2457724 5.842611 9.315271 -3.7682736 0.08025994 -0.24651307 5.5372987 -0.2677644 2.8447032 0.9056425 10.595273 -11.4104 1.1017122 -7.4404073 -3.8441164 5.925312 0.86319065 3.7903533	FMN(3-) is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of flavin mononucleotide (FMN). Major species at pH 7.3. It has a role as a coenzyme, a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FMN.
3718	-2.0743382 5.971713 -3.731 -2.7146554 -1.478751 -6.9106755 -6.3930297 2.8232656 -4.087988 1.588361 4.850272 -7.1721554 0.827749 6.5717363 1.2882705 -1.3266425 1.6075169 2.0012095 -6.8355412 3.8565392 -5.4272776 0.034701273 -1.0340841 -6.4840646 0.03518285 -1.8573296 -1.2929287 6.9975877 -2.827293 -4.41349 -0.9603114 -1.9887928 2.54975 3.1875403 -0.0001168102 4.4844255 2.2714033 1.030216 -1.3255996 1.6530614 -2.6067922 2.4625137 2.7049668 -3.0662186 -3.3816264 -2.8594766 7.3112917 -3.3928237 -1.3844066 1.0308764 6.8144984 1.1085122 1.1921487 2.3237529 -3.336165 -0.7177592 -2.4445372 -4.3577127 -3.5726686 -0.8429748 -1.5061492 -0.3124811 -1.0298038 2.6180596 -2.2173653 2.9639628 0.2547924 1.3824592 -1.6649349 3.4550123 0.6290788 3.9356945 -0.80754876 -0.08706507 -1.359552 -2.9505413 -4.03145 5.7907615 6.4600744 7.8454514 1.1906354 -3.6064987 1.0594482 2.335563 -1.5601833 -3.5744798 0.928831 -1.4624873 8.653365 -3.1646862 -1.466231 -6.8440137 -1.1739414 1.999655 -1.0431753 3.2141974 -1.1722925 -0.91985536 -7.312395 0.5913295 -2.7957923 -3.4869316 -5.5212536 -1.9329517 3.7184067 0.6665403 -1.6104211 -3.1956358 -0.87156826 2.6883008 -1.6753982 -5.6632066 -3.949354 -2.522567 5.966506 -3.1845002 3.43391 2.348434 1.4574729 5.005132 -0.26903233 -0.9424713 -5.2497106 -0.9835102 6.600322 -4.7864017 5.7818384 6.7816787 0.54702306 0.80434483 5.6424947 0.7126887 -8.0168 1.2199103 6.3430886 2.6044507 -1.8309077 -2.8449419 1.6437886 3.4283278 -2.6142502 -0.096399605 0.7369616 3.9083068 9.356301 -5.3196406 -2.9655695 2.4939303 -4.209804 1.2504562 7.4747725 -6.727651 -10.472314 1.968975 -0.791133 -1.1966498 3.2899117 -0.025699768 0.07629879 -5.9627457 -0.55485654 -0.71888185 -5.155468 -3.1279128 2.3646803 -4.4606247 10.782142 3.4378166 -3.0546157 -4.037675 -1.9259198 -1.3752408 6.359477 -0.2850778 2.4082477 -3.7986727 4.193261 1.0155396 -6.565804 -0.005609274 7.532904 -0.91928095 -5.776634 -1.3483856 3.9431715 0.74757683 -6.2959657 3.6131074 -1.2595557 0.6436791 7.482265 -1.2487255 1.3853251 -3.3875725 -5.2473497 -1.8936139 3.9325466 -0.05631438 -0.61871934 -0.18255827 1.1211205 -8.163583 1.2225703 2.878323 1.9861838 2.3128462 2.4024904 -3.6883821 6.4520273 2.426061 0.57979316 5.57757 1.6726304 3.6199107 4.6954184 1.8443398 -2.4167597 2.1692882 -1.0038736 -2.7713575 3.136823 -8.434626 -6.195798 -3.3233545 -8.146343 0.15563324 4.8664136 -2.065712 -0.38360038 -1.8498923 2.9286754 8.926364 1.547036 -1.7280731 -1.3101835 0.0015227646 -2.5483518 0.9420042 0.57645917 -1.0632435 -1.3618215 -6.5730066 -4.585204 0.9164878 -1.4029496 -3.660657 3.4583206 0.63823795 -5.8734035 1.3932288 4.4545803 7.026289 3.982618 -0.87467647 -5.343989 -0.39832622 3.8977098 -3.4501054 0.85822374 -4.665415 -1.2173609 -2.8722613 -5.5652065 3.0953827 -6.787455 -1.3307666 -1.0206892 1.0717995 1.5789642 2.827378 2.5468807 -2.736144 -0.22750518 8.342063 10.238106 -4.0076237 2.5302174 3.3257446 -2.451903 -2.3525088 -9.188939 -6.6311874 -4.8786826 6.52572 3.6469057 -2.851759 2.4448757 -0.2372629 4.470019 0.19168502 2.4249458 0.47152767 7.301288 -4.798978 1.0706742 -5.059793 0.7522794 0.064557016 1.7350094 4.313628	Indoprofen is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(1-oxo-1,3-dihydroisoindol-2-yl)phenyl group. Initially used as an anti-inflammatory and analgesic, it was withdrawn from the market due to causing severe gastrointestinal bleeding. It has been subsequently found to increase production of the survival motor neuron protein. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a monocarboxylic acid, a member of isoindoles and a gamma-lactam. It derives from a propionic acid.
222140	0.5628363 3.193494 -2.0103714 -0.8359182 -2.9670756 -3.9323165 -3.0398157 -0.5653814 -2.5361423 3.5209787 3.2262113 -2.5132728 -0.65545994 5.6399517 0.30028763 0.44422212 4.1860423 -0.48429096 -6.337858 3.4018588 -3.54392 -3.5015984 -3.4851756 -1.1548195 -5.013634 0.6461163 1.1968796 7.1066556 -0.07828191 -1.8562294 0.77119684 -0.83128697 -1.572822 3.4530275 7.905927 1.9520825 0.37744826 1.4430914 -2.6354609 0.62169147 -1.7016075 -0.26185715 2.8434887 0.3746608 -1.829582 -1.4001932 2.110478 -0.94394195 -0.88930273 3.3049557 4.1378603 -0.89493346 2.3512604 -1.1061305 1.073542 1.9932151 -1.2586585 1.9875101 -0.88323987 -0.28314048 0.3470835 -2.0587587 -0.12597665 5.3731513 -2.3416958 1.0000825 2.1082108 2.7455153 2.3918548 -4.838148 -0.20201942 3.8567705 -2.7709901 -0.4978199 0.46262035 -1.6342406 -3.5802712 4.876692 1.1675888 3.5624669 -3.818075 -0.79679704 0.8095844 3.7776794 1.3275104 -4.0999427 0.6389941 -2.946918 5.4426007 -2.3842878 -0.20952666 -0.32241887 -0.1495038 1.20412 -2.3426034 2.1941683 -1.4383109 0.35856774 -1.3766516 -1.4879949 2.737178 -3.1381383 -3.1772962 -0.9896532 1.7194638 1.1670232 -3.614134 -1.1497052 -1.0039375 1.9735476 -4.0089555 -1.4358847 -1.1311156 -0.65607125 2.4713845 -3.078417 -0.543056 2.9271145 2.6680002 2.7784276 1.2778238 1.8608836 -0.5706782 -0.24795637 2.414811 -6.4873805 6.04456 2.941165 -3.2995696 0.78858864 3.240947 0.49115908 -4.7810593 1.5013587 3.3407328 -0.43628258 2.1867208 0.44157773 4.0287905 2.449026 -0.49953017 0.042228013 -0.12009007 2.9690504 1.3622867 -2.436498 -2.0441961 3.6848092 -2.6249123 -1.3133414 -1.1913736 -0.5748388 -3.875964 1.5555527 2.3995316 -1.7968475 1.6843041 1.3013698 2.9583225 -2.2728057 -4.096081 2.8109558 -0.1681891 -1.7937559 -1.8916734 -0.77838194 3.2021267 2.1361637 -1.3069772 -1.4047253 -1.5208547 4.071556 0.33494836 0.35747272 -2.0521107 -1.3782672 1.2108942 2.5193267 -1.5124109 -1.4372957 -0.23602101 1.3356678 -2.9185688 0.17337947 1.712186 -1.4023025 -1.1435355 -1.4941227 1.708352 1.368225 3.562878 3.2607355 2.563158 -2.333484 1.241445 1.2706509 2.4803479 0.22950007 1.8718618 2.229215 1.3425894 0.8725921 1.988581 2.479835 2.266049 1.8358243 0.18268746 -0.04339251 1.77928 1.046239 1.1630217 -0.7659883 -0.16078696 -2.37908 0.14756691 0.35573286 2.087235 -1.933025 -0.9496766 -1.1114837 0.24230891 -0.17906311 -1.0334816 0.52570647 -0.59701765 -0.38344872 -3.3136172 0.23187853 -2.7478375 3.3104272 -0.093117386 -0.5005814 1.7954429 -0.04978712 2.2625191 -0.43340608 0.47626162 -0.7975233 -1.6089283 -3.4242525 -3.3953645 -0.87732303 0.44687006 -0.2716401 -0.09222433 0.95707023 -2.2056994 1.1728905 -1.6880075 -0.9830942 1.9586558 0.35738406 0.48509604 3.3296251 1.1699932 0.493938 2.709573 -1.6850036 -0.6106994 2.067148 -1.9994055 0.114338346 -2.6784275 -2.4631531 -2.870664 0.44032517 2.8644986 -0.34853637 3.0114508 0.93292254 -1.847717 -2.5132823 -2.266244 0.22080472 1.7573388 0.36929137 0.8871156 0.11043367 0.38999373 -2.3827183 -5.702306 0.33653697 -1.1143014 2.482919 1.1129465 -1.9952749 -4.0637155 -0.99956375 3.6143012 2.7846522 0.1291022 -1.517403 4.4084773 -1.369352 -2.1203918 -3.4416163 -1.0816239 -1.4131311 -0.013811618 1.4908557	Iridodial is a dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 1-methyl-2-oxoethyl group at position 5. It is a dialdehyde and an iridoid monoterpenoid.
25163938	-0.28165513 3.931397 -6.5712805 1.5631715 -7.377017 -2.2583647 -5.534729 2.0949192 -0.54629487 5.906997 5.1825695 -7.91342 0.89123905 12.188219 1.8567076 -1.8611834 11.945104 3.0618093 -11.599016 2.1917927 -5.6196003 -6.346655 -4.453224 -3.8388798 -4.838362 -0.56440294 -0.13522576 12.663567 -4.0883255 -6.368795 -0.38413504 -3.2145662 3.7493954 10.007498 6.8039885 3.231317 0.59345347 0.8825072 -3.3160894 -2.7499518 1.0225537 2.2295825 4.6507707 -8.0533 -2.9110603 -4.7303514 5.310243 -0.26397556 -0.0045777857 3.1271064 7.4661365 -3.7661908 6.567171 5.0571356 -3.0638926 5.3926635 -3.052551 -1.6860839 -3.028234 -2.4129338 6.502513 -1.7278198 -3.5219343 8.480863 -2.8482342 -2.8656294 5.8595276 7.26254 1.5685391 0.07911713 -3.0841794 2.1896186 -5.411846 -1.7801644 3.9773614 -4.5171337 -4.3125844 11.2888365 10.264146 9.451623 1.0721449 -4.990115 1.9740503 10.492286 2.2441132 -4.379399 3.9079387 -4.3608217 11.351417 -6.336546 -0.08343321 -3.3700867 0.57309455 1.0164452 -2.033042 9.10004 0.950256 2.0418694 -4.9297786 -1.156274 -2.9430711 -8.2015705 -7.664787 -0.25133932 8.084636 3.146902 0.79560375 -6.1001368 -1.5504732 9.618695 -5.742251 -4.497643 -6.416345 -3.5529912 7.7437015 -2.2408218 1.6648201 -2.8892815 6.700759 9.278255 1.1694282 -1.6299953 -7.1400075 -2.1837897 10.168036 -11.3956375 11.411038 3.5668783 0.07104526 10.677077 5.7818694 -5.249831 -11.451478 3.907792 12.697119 3.2152426 3.0840032 2.2483304 5.228132 10.438059 -3.9539924 -4.2540054 1.0608102 7.757784 9.591814 -4.345638 -7.132213 6.6502223 -6.901814 -1.2330155 1.3287503 -3.568266 -18.00583 3.6217332 0.1984891 -3.9539082 5.9970875 3.8198647 4.475043 -7.8551197 -1.6078458 3.2131875 -10.517814 -4.455034 0.3734059 -3.5973856 12.379608 8.894852 -8.348388 -8.547988 -2.466116 6.7028666 5.641195 -4.848445 0.771362 -5.7127204 3.303471 6.760885 -3.6587512 7.0617375 3.093698 -0.7461481 -6.2001944 -4.5386753 7.0414076 -5.5386286 -8.949932 8.161732 3.5280778 1.1424682 9.7009735 3.0333045 2.215217 -3.5219486 -0.927527 2.769516 7.685877 -2.6754181 1.1818496 2.6821058 2.086288 -8.35307 4.09243 6.449116 -0.26772386 4.716579 3.6933718 -8.4981785 3.434465 2.0957649 2.5683775 8.051705 2.743149 -2.404294 9.215698 0.61135244 0.6426185 1.0486755 -2.576476 0.92704034 9.232037 -13.539852 -5.22515 -4.313095 -10.290022 -5.206184 3.225068 -5.1523886 1.923907 -0.74905217 1.485201 7.3956404 6.504257 -3.7243552 0.48690575 -0.5839145 2.6248105 0.20641796 0.7950181 -8.43601 0.31941292 -6.900086 -6.159425 0.13747746 -4.993471 -3.5415063 3.9099963 1.9153833 -6.2144737 -0.72292686 9.03974 8.576962 2.7877972 1.5372636 -4.5756946 4.568632 6.7324266 -7.3196464 0.21267425 -6.3682103 -4.4631457 -2.5301967 -11.528985 0.7491207 -10.490635 -1.968946 1.5030593 -0.6076218 5.4683886 3.8477068 3.3669033 -5.557567 -3.472445 11.037917 9.55729 -7.158904 2.5328486 8.675627 -2.5679245 -8.189957 -17.142164 -6.138847 -10.092149 7.588443 6.5684495 -5.865152 -7.6720705 1.68638 11.026073 3.482254 2.2980301 -0.72621757 16.17542 -1.8474944 0.07555093 -7.961337 6.500988 -0.41611606 -0.5374808 6.9142675	Notoamide C is a notoamide that is 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indol-2(3H)-one which is substituted at position 3 by 3-methylbut-1-en-3-yl and [(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]methyl groups (the all-S stereoisomer). Isolated from a mussel-derived Aspergillus species. It has a role as an antifouling biocide, an Aspergillus metabolite and a mycotoxin. It is a dipeptide, an indole alkaloid, a pyrrolopyrazine, a notoamide and an organic heterotricyclic compound.
126843443	3.0384154 4.5452905 2.5755317 -9.162152 -1.0865088 -6.3490057 -3.5769506 4.568812 -7.4950833 4.3375583 7.9343715 -9.439506 3.085537 -3.231459 -2.1763594 -5.77956 -1.2043412 4.384631 -9.166966 0.5150341 -7.4635434 -5.304261 -0.45448774 -12.927689 -3.8700316 7.1750154 2.694787 9.39475 -5.878765 -7.0987053 0.93388677 -7.833875 -2.2516985 7.301443 8.758653 6.160167 -4.5298896 12.016368 -1.4506787 9.914026 -1.5782948 -9.202634 -1.4115306 -2.5136783 -10.292103 0.19398277 -1.7311345 2.962594 -2.109818 7.628627 8.892201 4.358737 5.8523135 7.253218 4.9415927 -6.0932465 2.8765912 -0.52923167 -0.23548654 -3.6971633 -1.2720693 -10.394333 1.9090588 12.505609 4.277444 1.9124649 2.480296 0.07067406 3.7360137 -3.5883834 -0.037792146 0.24433014 -7.216384 2.431452 -3.16955 0.5501489 -2.6613963 4.9859834 1.5702207 2.9508827 -7.505916 -1.8453851 -0.8955063 8.957124 3.3744214 -1.6282575 1.460214 3.2934723 12.058911 -5.3399725 2.1655223 5.8918705 4.3645926 -0.18790704 -0.73712367 1.3747631 1.3712993 1.4514538 2.3344483 5.9877934 4.869758 3.2907064 -5.6397953 -1.6153219 -7.543273 3.364101 0.014025688 0.3683169 2.4476988 9.551359 -5.9452624 1.8167431 -10.513671 -1.3987094 1.2831081 -0.43517834 -1.0697368 5.957952 6.5380898 9.954791 11.9440155 1.8504763 -4.1868057 -0.28202033 5.9298515 -15.398068 9.883759 13.328343 0.51079994 6.493794 13.892364 -6.3756204 -5.835619 5.473129 7.302179 -3.228729 3.3835933 1.8677267 15.258701 -0.23663954 -5.967452 -0.08986427 0.26095903 6.3163385 10.633016 -16.236034 -3.8923204 9.24686 -7.7792473 0.337971 -0.0015788376 -0.65581334 -9.435478 3.0014496 -3.3950138 0.9746919 5.588902 8.869227 14.654685 -2.381066 -12.191379 3.4594955 -5.0861573 -9.04349 7.6678214 -1.7837911 6.378616 10.051091 -6.61963 6.6502028 2.0991437 10.189499 -1.4460207 3.023072 -2.9615872 -1.8322153 13.705032 7.9235425 -12.524712 -15.047038 3.859402 2.1095898 -5.0466065 3.3627927 8.158294 3.63874 -3.9939544 1.9041352 5.3192964 10.389478 3.7162457 13.563067 -1.7914283 -2.508652 -0.3146133 1.2671481 3.2756221 6.907639 5.086581 0.745908 -5.5818834 -0.6478207 4.0282297 4.5998554 -0.07510042 -7.0872693 2.8701065 1.0055624 2.0432007 1.6926258 -3.589923 -0.9342296 5.6271358 -7.602277 2.7772062 -0.20514017 -7.7768035 -3.7642987 7.1044164 -2.5091932 -2.656246 6.36204 -6.6597767 4.8488584 -19.074894 3.017568 -4.508154 0.35455894 -8.042573 7.1314697 1.0895176 2.5475414 -6.5192256 -5.9574304 3.7662292 1.3847742 10.935996 -1.1629252 -4.154569 0.2710852 -0.61615574 -1.282106 3.424965 -2.7311163 2.8575096 2.120583 1.3797336 -1.8479877 -5.8406224 8.018058 7.9203625 0.12683178 -1.569829 3.095065 0.5507289 -3.6493685 8.018989 -5.2739296 -5.2559657 -4.5513563 2.9129875 -6.1639123 -2.4442682 -2.795012 4.686353 2.0771427 1.6907346 -3.8998613 9.751367 -3.8631911 -4.544022 -4.340848 1.9714143 3.4660444 1.9313594 8.004692 -1.9037735 -1.7100536 5.595624 -5.0013666 -6.897527 1.8635678 -3.4086561 0.013635278 10.21768 5.2748775 1.6882637 -1.2259176 6.646575 4.8648825 11.474699 2.3525991 6.330234 -3.016783 1.6636639 -7.778361 3.6059794 0.2541018 3.7115362 4.4792786	N-oleoyl-L-isoleucinate is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-isoleucine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-isoleucine(1-). It is a conjugate base of a N-oleoyl-L-isoleucine.
71627167	8.447327 24.8819 5.4508796 -10.657167 6.868195 -27.02172 -6.6401253 16.965101 -1.3857694 17.96954 22.797241 -18.641615 2.3598597 8.746962 6.416551 -10.671262 10.226167 5.0226154 -40.661438 14.452488 -19.944628 -18.039341 -17.780737 -24.287182 -19.219496 12.243079 5.0695763 25.939589 -11.2721 -17.766947 0.4350741 -4.052539 1.4389735 19.066778 28.236097 13.115199 2.2977705 27.545021 -0.5012568 7.7139225 -10.94449 -7.7079487 -6.4652185 -9.213306 -26.181686 1.7973888 6.3135147 2.2043645 -3.9810083 13.620997 25.95425 4.058893 17.933172 15.859921 20.254753 -11.033118 1.7684312 -0.6365177 -7.1772842 -16.4625 4.1610813 -20.408115 10.485746 27.067327 -0.88300854 -0.27426246 5.840987 0.87486476 9.044261 -2.8433907 2.8779173 5.012806 -23.759886 11.955894 -1.3970704 5.5325904 -18.913258 15.97146 8.591733 7.496865 -12.1942835 -8.628636 1.4163314 17.440893 3.2928047 -2.7450027 12.274557 6.539922 25.208803 -17.4692 -2.186276 2.1924396 14.601728 1.1029952 -7.0168023 -2.1472263 14.113267 -2.011552 9.229426 8.056572 13.70836 11.342807 -16.025576 -2.1829233 -8.054823 3.1873956 2.267297 1.2481021 11.78837 28.144175 -21.327646 -0.88387287 -20.368818 -6.140689 12.714114 -1.662728 -8.157062 7.4760203 18.542915 21.352427 28.435686 0.46685186 -23.928652 0.23917086 17.64088 -36.3715 34.498516 25.010956 -6.626163 28.631552 21.812288 -6.3072023 -20.560066 21.327559 32.912483 -3.4742508 11.386065 1.2335892 36.044502 18.665571 -5.2356253 -4.584738 6.923051 19.905724 34.392834 -35.12189 -10.905378 34.492496 -31.065529 3.6504781 16.226076 -1.1379747 -30.723991 6.5282617 -11.054595 8.075152 20.618977 28.190582 35.920956 -14.004579 -22.592285 5.2599764 -24.540833 -14.26426 16.443188 -9.130534 31.648746 20.518005 -18.216867 3.3125155 8.177959 17.726866 11.218367 -4.03094 0.69389963 -4.807231 34.274715 11.30982 -10.173432 -10.092253 1.7883875 -0.4014292 -9.704615 -1.6065736 22.025534 4.7197027 -4.265346 -5.7407966 6.8244343 4.820957 16.327902 21.030455 2.7715335 -6.285553 -3.0760002 11.710088 6.1571207 1.1268615 2.706701 0.42368603 -9.710563 -9.358387 14.548254 15.76849 5.6093817 -2.460197 2.7734017 -6.6651397 13.102464 11.069521 0.36627206 6.3886905 6.6059203 -5.387761 3.7050776 8.941788 -6.7723994 3.803192 18.565142 -5.4735594 -7.265532 -0.932675 -12.974511 11.494254 -30.849438 -5.976964 -12.279201 0.13351426 -2.858314 3.4885502 2.6562903 13.433259 -9.011397 -9.382163 0.5831417 2.3722937 26.730827 -5.378087 -9.252283 -8.310243 3.5768497 -1.8337072 0.7546945 -6.924144 12.095773 2.3387365 1.0184147 -9.646134 -7.268599 9.201782 20.693327 7.916518 4.1701818 2.671595 0.83177364 3.836516 11.7198105 -24.375969 -13.1610365 -7.603375 -0.22767124 -13.417228 -7.445415 -6.123081 9.481248 -2.8841553 12.849912 -2.288236 15.936027 -8.628239 -5.1402955 3.214779 12.482109 -0.57466984 19.523996 17.231403 -5.461241 -13.025562 7.383937 -2.4391766 -4.156595 -2.7330384 -11.280117 0.9005885 18.763567 -3.3793843 1.3384076 -9.896902 14.886252 1.5989869 18.39686 -2.6118457 18.95994 -5.7780786 6.6194324 -19.051622 1.6660094 8.899723 7.7802405 9.420677	(10Z,13Z,16Z)-docosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z)-docosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z)-docosatrienoyl-CoA(4-).
6450418	-1.0533197 3.9969225 5.421283 -3.9880629 -5.3437533 -8.248164 -1.703752 1.2050323 -1.9363463 9.485262 5.808365 -5.1791177 0.42429924 1.6506379 1.558209 -2.8307123 8.679903 -1.6860306 -15.085998 5.818507 -4.325425 -7.4842925 -3.8266106 -10.873202 -6.8383427 3.4323225 3.7194238 9.688732 -4.4040093 -5.188089 -0.8635858 -1.9391824 3.6187844 9.144902 8.285232 5.2517514 1.2773942 7.3486733 0.3784996 5.1704216 -5.190464 -3.5525236 0.57731676 -1.4099426 -5.4443164 4.1249576 1.4418437 3.0093007 -3.739344 7.115753 2.474993 2.4042017 2.9335408 0.32776198 3.1918247 6.584819 -0.80155694 5.13061 0.0689368 -6.978425 2.0915973 -5.750373 5.824621 5.7015815 -1.2779428 -2.031481 2.9326692 1.792278 1.5045571 -2.1985931 3.1136394 6.7542496 -8.583353 1.5256442 -3.2814183 -1.9295952 -2.29635 4.789546 1.7887733 1.653239 -3.6629007 -3.4118907 -0.5477411 3.0549 4.9592323 -2.0488427 1.3858428 5.9000416 5.960975 1.3068457 -0.16049565 -2.1664743 1.9438269 2.1674712 0.15912962 -0.58688354 1.7939613 1.4316428 -3.2672393 3.5652595 7.4954495 3.542879 -3.9639726 -1.7815179 -0.006019136 1.1049676 -0.83507204 9.626989 4.9903316 7.202558 -3.4523723 -1.1246196 -5.5015187 -7.2067075 4.729682 -2.975143 -2.9775171 3.3730862 0.42575496 7.2225323 4.275656 0.49607545 -5.9760537 -2.323667 -1.2063713 -6.0390325 6.323323 6.290619 -3.516286 7.596675 1.5793325 -3.2166185 -7.876355 5.7283564 7.684721 2.117195 1.1620984 1.0449071 15.89645 1.4254221 -8.691785 1.4566045 6.3575635 6.41508 12.254394 -14.288843 -8.636438 10.249323 -7.2688622 4.6533504 2.0442946 -3.521859 -4.280698 3.4504657 -2.9213295 6.202229 8.332595 7.648664 11.194165 -0.7915529 -5.6368585 -0.038065404 -4.0708985 -4.296642 1.7471408 0.43808246 14.512636 7.1908307 -2.7857707 0.7767148 2.5361626 7.3069687 3.4713926 -2.4888577 -0.4584752 -2.3457565 12.509756 6.644891 -7.139628 -4.2214513 0.9177344 -7.1154547 -5.6897173 1.7685037 3.8659139 0.21858482 -0.6326698 0.6589424 1.9636626 -0.78042 6.9711432 5.7442994 1.8687325 1.7419903 2.0496802 9.674568 5.6014953 -1.8559189 3.2634933 0.53502285 -3.363415 -1.3132019 5.476207 6.6820626 -1.9681025 -5.6662383 -0.103912845 -2.0323765 1.9708298 1.1656097 3.0311174 5.1894135 1.533622 -2.8252823 4.443488 1.8320837 -6.560233 3.421155 7.460992 -0.23799971 1.3377334 0.6445937 -4.769964 6.9305024 -9.979254 -3.4454663 -4.475211 6.482327 2.5130308 1.9543672 0.87736696 5.102439 -3.0900156 -0.029846042 -2.147096 -0.7549429 5.1445107 -0.4723001 -8.14611 -2.8889818 1.3591273 0.3624255 -0.33261442 -1.7753167 4.3230796 1.5864793 -2.1604047 -1.7341251 -4.4420466 4.235841 7.0880694 7.205654 1.2599008 6.411121 -0.59710723 -3.559197 3.9335802 -8.479416 -2.2170744 -0.99591434 -3.0370507 -5.485025 -0.7397772 -2.788802 2.3676443 -2.9530373 11.008809 1.759992 5.580559 -4.601444 -2.078142 2.9103172 0.017238736 2.4978507 8.059793 6.271114 -3.9045644 -0.24588427 -1.5877948 1.4059718 -4.8606396 1.0072281 -4.5916204 -3.7980812 7.2855415 -4.4598265 -2.3512 1.2871909 6.916117 5.966748 7.0122004 -4.048992 7.818764 -3.467357 -1.0654371 -8.350319 0.33690137 5.1749964 11.082719 2.6656244	Tris maleate is a maleate salt resulting from the reaction of tris and maleic acid in the molar ratio tris:maleic acid = 2:1. It has a role as a buffer. It contains a member of Htris.
21013	-1.3319691 2.4688742 -2.9916992 -1.8252158 1.4135312 -2.4267106 -5.7636614 -1.2105451 0.79901505 -4.52621 5.066132 -2.937303 -1.4697008 3.7414217 1.3673857 2.5887702 3.6194742 0.24932677 -9.250223 3.4039183 -4.0127344 -3.7592735 2.6371338 -2.6406045 0.9293425 -0.14946222 -1.8985043 4.8798127 1.7919528 -0.8082769 -1.6669056 -3.0071943 7.039332 5.3660603 0.37117797 5.0139713 1.5198264 -0.0677295 1.7274355 -1.894017 -3.1395073 -3.80742 0.21466467 -6.3337436 -0.20841011 -1.2555643 4.564832 -5.9411187 0.6178636 2.5603275 2.1757534 1.0318066 5.560472 3.3044677 1.6995329 5.1175933 -5.642853 -1.4196873 -4.551117 -1.1688316 0.1480897 1.2550249 0.7919548 3.2208657 -0.8248675 0.27839088 2.1136024 4.562447 -2.4244332 3.994737 2.6822681 3.6186347 0.14411572 -2.52641 -1.267233 -1.4963923 1.1783062 3.8866222 7.975914 5.5935755 1.4802094 -2.826767 -0.89085424 -0.97329605 -0.49484023 -1.571404 -1.4285012 1.2509692 6.405431 -0.615026 0.4726909 -2.7991974 0.5763902 2.081245 -0.9025431 3.5967777 -2.7695355 3.3990326 -4.367619 1.1399567 4.6264915 -2.3172967 -5.8327394 -1.4254938 1.6410083 0.50340825 -0.44334775 0.5416572 0.5441839 0.03234525 -1.4353806 -3.564836 -0.88066447 -2.5332248 1.6973088 -2.352535 1.1293128 1.3456411 -0.74542534 1.8805249 2.2612028 -4.9805355 -3.7886353 -1.6172587 2.6514006 -1.0943494 2.5989847 -0.07086083 -1.4986786 0.11737243 1.0111673 -2.1905975 -6.4737225 3.932658 6.266111 3.3674624 0.2872244 -1.5390779 3.0089407 2.7810879 0.81151056 -1.6804183 -0.65919036 -0.2932073 3.132942 -6.661076 -3.094612 3.3106976 -4.210241 -2.3070714 3.3782964 -1.1509037 -5.6781006 0.44794363 0.97904736 0.68084085 6.2049932 -1.459183 -4.80296 -2.6204007 0.28288972 -0.37672022 -3.7108972 -1.5542543 2.019517 -4.172921 9.0012245 2.9581978 -2.7634466 -1.5614184 -2.7672102 0.78013945 5.536753 -3.9233851 2.3749552 -3.1931615 1.3593242 -4.420012 -2.0710707 0.9986505 2.00789 1.2881644 -3.363339 -3.1867921 3.478188 0.3245997 -5.437871 3.041641 -0.47358194 -0.34207192 5.253688 1.6354281 -0.03776118 -0.40577054 -4.642988 -1.3060787 1.8231893 -5.56824 -1.7538389 -2.064445 3.2578845 -6.3771963 3.384431 0.31869274 0.15993732 0.15841368 -2.199789 -1.2449783 2.529184 -1.4563504 -5.2534018 5.8118725 2.9048395 0.4084728 3.1578765 -1.0873787 -1.8209051 -0.98069865 -2.3779137 0.504602 3.7613308 -5.7023363 -2.3043163 0.10179736 -0.5580648 -1.4962254 2.881776 -9.072024 3.1231008 -3.389012 4.5266843 3.9589224 2.912528 0.7447529 -1.0563165 0.7494706 1.45421 0.3922579 -2.1204314 4.3577566 -0.7302156 -6.0439396 -0.81556845 3.4845219 -1.8012447 -0.6460238 4.3232884 1.4283094 -3.444096 -0.8626998 -0.08570367 2.693541 1.9786689 -2.4407642 -3.275379 -2.8897536 3.5429919 -0.7198391 3.1526806 -3.13059 0.20838961 -0.23586996 -1.125933 2.9575818 -4.3674765 -1.7981887 -0.61403906 0.9901767 1.1782054 1.9144336 3.5868466 -4.0850563 1.3836246 6.7222557 5.6050553 -4.204797 1.5927544 5.087806 -2.6047661 -0.4120245 -7.0234866 -3.8560429 -2.8368678 2.833356 0.34895593 1.2670017 2.171384 -1.0540067 0.7848782 -2.742273 0.39141095 3.703317 0.3325269 -4.033938 4.523754 0.95340097 2.6024868 3.9366376 -0.76179546 0.19912437	2,3,4,5-tetrachlorophenol is a tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 5. It has a role as a xenobiotic metabolite.
9855340	-0.63502884 24.438196 10.57035 -19.18459 -4.070942 -43.5773 -3.4868617 6.639176 4.9446244 12.928621 15.661625 -21.872238 -12.058263 1.4724783 3.2037697 -5.9862027 8.501512 -3.638865 -56.41177 21.391695 -21.477201 -39.97481 -20.550314 -32.281815 -17.242716 19.155035 11.811974 27.481056 -7.651133 -23.377838 9.625217 -20.050413 -0.4246804 28.176252 38.649372 16.051455 -18.207184 40.85098 -4.4032345 14.204333 -23.15259 -5.3567195 2.4539218 -3.8154294 -23.76673 -0.49854612 -6.3392997 19.971296 -11.132714 44.723553 28.927832 3.0524516 26.139975 15.736175 29.476868 -7.008675 1.4531789 23.706831 -3.8313534 -11.890081 9.802248 -33.55659 8.968178 39.506733 -3.6392996 -1.5758553 14.560445 3.2374463 5.5891194 -16.022394 0.683923 6.3446403 -29.935291 12.827072 -4.2709303 -6.748666 -28.14705 28.224354 4.6538806 10.935853 -32.20504 -18.153074 -6.5591455 20.636143 17.102907 -11.531238 19.596996 11.126145 39.73009 -11.780767 4.691831 7.6843166 7.917346 7.7610464 -2.1381254 3.3230038 16.542196 3.0971293 1.0927238 4.994237 28.825165 4.243855 -33.25585 -8.887141 0.97753656 11.564794 -8.079182 9.168915 6.5592694 28.992702 -22.061945 12.435276 -12.017081 -6.0119214 29.694813 -18.415398 -14.396265 20.458017 28.934866 29.952137 30.624092 14.047337 -31.541588 -7.0521216 23.972202 -54.524124 37.856606 40.69547 -19.21243 25.197222 19.191685 2.7455916 -37.47049 35.34687 50.44425 -3.6816556 11.485875 -0.71759564 60.03674 20.45095 -23.316717 -0.46414146 6.4181647 20.4992 55.242046 -49.0836 -22.113783 46.371346 -31.168829 3.7368138 11.821024 10.42896 -33.096996 14.079715 -1.5821899 14.14187 43.01843 37.86264 58.020496 -11.263545 -48.59773 1.1518517 -26.509003 -15.092713 19.412882 -3.6928818 57.40193 26.409916 -29.645117 14.258419 18.190166 34.399525 14.105611 -5.160356 -13.22096 0.79145294 58.0827 39.711014 -31.27992 -29.402035 -13.864792 1.6198771 -29.628479 11.683629 17.802986 7.77673 -1.5273923 -7.773011 20.03889 16.645697 20.741644 33.42953 3.0572042 3.0497923 3.8324003 16.353914 13.881025 15.733703 16.311207 4.045457 -9.934083 1.067106 16.779871 28.009403 13.87577 -15.942942 3.5805721 -2.7791975 2.7082593 12.947595 3.1435978 -5.348676 -2.523101 -19.294405 -2.2170835 13.196093 -19.676332 -6.537174 27.015001 -12.905898 -5.6454625 13.654365 -13.592221 28.644218 -46.247124 -8.931991 -24.747684 14.1805725 -10.607883 27.52581 2.3253677 9.021454 -7.965275 -8.213439 4.502078 -1.7441355 32.62632 2.73193 -36.13593 -16.401983 -2.6151845 -5.7264867 3.8350248 -9.855237 23.29663 6.1842628 1.9138787 -14.632494 -15.716179 12.467881 22.2189 5.662454 -11.051301 16.24885 11.212039 3.666682 15.41238 -32.57212 -20.270527 -0.75115055 -7.4973783 -23.171062 3.017219 -8.147126 13.132692 -6.611079 16.223293 -1.5935843 34.171318 -16.04455 -5.0711365 -3.28792 -2.4707687 7.7028084 29.222229 44.19739 -12.247107 -16.803413 21.663631 3.6536534 -11.666581 0.40049347 0.8461084 0.6386193 34.691944 -6.6408186 -10.350873 -3.1873105 32.20639 13.647384 30.061565 -14.229894 46.865692 -9.554029 8.009435 -45.521835 1.6768837 -8.636668 25.108746 18.91188	Alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0) is an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer in which the ceramide N-acyl group is specified as octadecanoyl. It is a conjugate acid of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-).
24003426	6.2561355 5.899592 -2.8772836 -3.9775038 -4.49596 -6.618657 -4.4856863 0.06668404 0.7927589 8.612535 6.58556 -9.273215 -2.3023674 10.97347 0.12564652 0.8268964 8.78903 -3.4002497 -9.948558 5.9232774 -9.357732 -8.872905 -8.9116535 -3.294061 -9.999856 2.9532864 1.9440243 17.618544 -1.438028 -6.417679 2.1034455 1.6152133 -2.7334337 7.870344 13.366929 0.6101426 -3.1221547 4.6062355 -7.7838674 1.205758 -4.97608 -0.22850388 9.969226 -1.1224862 -4.812864 -3.6809654 3.5597749 -0.79442215 -1.1739995 7.1481547 6.168548 -3.9798687 5.9859033 -0.46735156 2.7951782 5.1217833 2.0240948 5.615274 -1.687113 -1.5495656 4.6373897 -9.255337 -1.6454992 13.7254 -3.552761 -2.335305 3.7328224 6.056576 2.6401238 -5.6676593 -6.0513954 4.0705433 -7.049208 -0.603513 3.818262 -5.719407 -3.8017719 11.054204 4.5814037 5.225257 -4.3978205 -0.63334405 -1.1625673 8.945525 2.9886467 -8.026085 5.518395 -4.9991164 15.2715225 -7.0380473 3.6334734 -1.313524 -2.9043274 1.5880609 -4.023116 6.4927993 -2.5538058 2.549835 -3.968866 -0.8310734 1.3595793 -7.996283 -9.068379 0.7049096 6.4543505 5.278994 -8.979565 -6.383761 -6.6550665 9.783662 -9.869435 0.93938243 3.1312017 -0.7187344 6.554691 -6.9219074 -0.52281463 0.930688 6.8091054 9.559492 5.138115 4.683484 -5.2483773 -1.6012292 6.725789 -12.854115 11.909426 6.1567273 -5.575945 7.2117295 7.4387074 0.31404203 -10.695971 2.6200774 8.165772 0.97517776 6.439668 5.1019845 10.036445 7.290727 -7.2417192 0.98696387 0.15090281 5.917995 1.2138 -6.072215 -7.2872267 6.715983 -6.153762 -0.06796064 -3.7910078 -2.5816085 -8.462942 4.0125594 4.452856 -4.3598 5.6825304 4.8686543 7.5455823 -3.9994755 -7.927468 2.3262959 -7.285192 -6.267957 -11.045245 -2.7468889 9.601374 3.1998503 -5.5655107 -3.110064 -2.3846996 6.213541 0.82846427 2.0785758 -4.0690384 -4.893243 1.4520959 10.702867 -5.4469476 -1.1293775 -1.9050319 6.492342 -6.7219534 1.0514976 6.702971 0.86621785 -0.935423 -0.16972269 4.1427183 6.0470066 7.5575366 9.057489 4.4248276 -7.785008 2.589266 2.7732449 6.570953 2.311083 3.2052517 4.34787 3.883613 1.8155951 6.6258736 8.166963 5.388963 5.239298 3.6527567 -0.85478294 2.4431407 5.419006 0.9483696 -3.405477 -5.997874 -6.435883 0.49594924 3.4663591 1.2601881 -4.21217 -1.4006263 -0.6319365 3.5250738 -6.421001 -4.2436223 0.90865654 -2.6261022 -7.1357403 -5.3845906 0.93451774 -2.9775856 6.9742413 0.1947025 -0.84473586 3.1697314 -0.88303125 3.6011217 2.7440355 5.338868 0.40759134 -0.67233837 -8.102028 -7.5789084 -1.0243853 -2.8553276 1.837595 -3.9591641 0.51161265 -1.4535732 4.273927 -3.6347876 -5.724828 4.9028344 0.42279923 -2.4058537 4.1214285 -0.32758054 7.1725245 6.549569 -4.5762677 -0.75897914 3.5840764 -5.461443 1.2922738 -6.050047 1.0654001 -3.7990367 -1.9201752 2.9038422 -3.146567 6.488656 -0.8177045 -1.9342713 -4.460828 -4.286517 5.9433827 9.670593 -0.06594584 0.32095182 -1.8895519 -1.1069365 -8.123175 -11.091112 -3.530223 -0.20716104 1.9627702 2.9690783 -7.7166147 -12.355699 -2.3170586 11.219746 4.7594566 3.1924875 -0.90049684 13.635861 -1.7852845 -4.841631 -13.832583 1.521142 -2.959785 1.0316396 6.004152	3beta-hydroxy-5alpha-cholestan-15-one is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholestane having an additional oxo group at the 15-position. It is a 15-oxo steroid and a 3beta-hydroxy steroid.
25164070	3.1446886 8.909816 -5.33197 -3.5712564 -2.0317242 -7.3010426 -10.93855 5.1414413 -3.715832 2.330055 8.48663 -12.807475 0.07378279 14.859215 6.246567 -1.6352248 9.148887 3.9501839 -8.554024 7.749531 -7.0363374 -4.002522 -4.8438563 -9.804238 1.1170073 3.0366986 -3.3234286 14.47529 -4.346016 -8.454443 1.2321503 -3.5679526 5.6551514 8.727606 3.2965698 5.20318 2.222096 4.8370953 0.38012445 -0.680904 -6.680755 2.0065732 5.2175612 -9.058509 2.43998 -1.7168776 10.581489 -7.89224 -1.3726416 2.5066342 8.721596 -3.8251393 3.9237046 6.9611716 -2.068677 2.1512516 -8.088971 -4.7515182 -4.3481927 -1.9140158 0.93468094 -5.2303963 -5.6637864 5.3830557 -0.53686464 1.5218167 -0.20518029 2.4155223 -3.5434446 4.8165665 4.1974916 -0.8520131 -0.43384188 -5.0117736 -0.66845584 -6.0105987 -7.569327 13.793963 15.644045 12.170843 2.513548 -6.3869414 -0.14304651 7.1304526 1.85352 -4.0519886 -1.5948603 -5.08336 18.44041 -7.8451734 -1.2980064 -6.280681 -3.329218 -0.099970624 -0.31194115 6.3431253 -0.25985074 -1.9943011 -8.691474 1.8999922 -1.7320904 -13.282858 -11.115734 -0.049894214 4.187004 2.8049307 -1.9064835 -6.5457554 -1.0550749 7.2421393 -2.2421634 -0.83382577 -3.1134312 -3.154995 11.429857 -4.324918 2.5157855 1.7069687 6.5651717 13.912739 5.590709 -1.7817799 -5.6788864 0.21794838 13.356724 -11.504301 13.262158 8.990737 -0.5440887 6.695358 7.337619 1.7739918 -17.667465 3.8771403 15.667278 9.063537 0.83939093 -3.2093608 7.2307973 12.794638 -5.8255754 -0.060884476 0.06642941 4.9745917 8.440372 -10.276782 -8.291495 5.228823 -6.9078703 4.1046567 6.4027104 -6.388267 -17.07529 1.4714212 -2.111844 -2.180705 8.04006 0.8296375 2.6675427 -8.98693 -3.4887097 -1.0237098 -9.024724 -5.445045 6.2034416 -8.430655 13.50884 5.796431 -5.313796 -3.8627472 -1.6029011 0.23651746 9.099129 -2.1602054 0.87729526 -0.41173527 3.1856434 5.6393185 -5.7826304 4.4232416 7.98818 -0.4155529 -11.318791 -4.8974996 6.6716194 -2.3451662 -10.06824 6.5996056 -3.0378296 3.3206747 10.950166 -0.5671629 2.8882477 0.809236 -9.332033 -4.5351934 6.1248894 -3.4781494 -0.09394748 -0.09006675 6.111465 -10.4983225 1.9600866 5.17394 0.86724395 4.5518913 2.981888 -6.290278 5.26807 5.5976906 -2.547299 9.525016 4.2982454 -0.23352948 11.975997 0.6077225 -1.3503027 -1.4442277 -1.640513 -1.9544601 8.013401 -9.005969 -12.290499 -5.192563 -9.410557 -2.656408 5.2283025 -6.687373 4.0290403 -5.1789236 4.5060587 10.012016 6.587895 -5.576094 -0.27287894 2.1007555 -1.8706288 2.6163738 -0.634749 -3.6886046 -1.6282227 -14.034676 -11.954917 4.6731586 -4.958614 -6.1960015 11.817858 4.1387463 -7.932441 -0.013577394 8.097576 11.682095 10.5136175 -0.70469666 -5.4830503 -0.8325795 8.333919 -5.1596875 1.4716938 -15.96867 -2.1633697 -5.4194307 -10.065953 3.9278963 -13.692911 -2.3616228 -0.44567722 -0.41386592 4.5806255 5.0928354 3.2044182 -3.5686498 2.3507695 19.126436 13.885374 -7.7337646 1.4158976 5.849221 -4.844381 -5.4691563 -14.871052 -7.7787232 -6.400767 8.958983 6.695671 -8.467739 1.475039 -2.2380452 7.586442 2.160429 3.1118796 1.5462946 10.954139 -4.541353 4.7568874 -10.29343 3.9007862 -1.593881 3.5262675 10.345661	ATTO 565 para-isomer(1+) is the para-isomer of ATTO 565 cation. It has a role as a fluorochrome. It is a xanthene dye, a dicarboxylic acid, an organic heteropentacyclic compound and an organic cation.
114810	0.6115413 2.296586 -4.2969036 -2.4493313 -3.1856408 1.5039845 -0.88629663 4.5573435 1.8813769 -0.14254847 1.928462 -5.931589 1.0617559 11.335825 0.1822165 -3.2367265 5.6263766 0.42731646 -7.030458 1.7088636 -2.407474 -1.1657026 -1.1703774 -2.268919 -1.1918403 -1.7406024 0.17836177 6.076192 -2.5804563 -3.2264612 -0.105721265 -0.29611474 2.6726432 4.5277863 1.9639719 4.545929 0.9100725 1.3817427 -1.2827158 0.21137504 1.6633435 -0.62458473 0.48739246 -5.0968885 -2.0866592 1.4844201 4.7735696 -1.794384 2.5779514 0.5032184 3.3516688 -1.6381743 1.3973582 5.8253856 -1.3369144 -0.8538902 -0.49800664 -4.6793947 -2.186053 -1.659521 0.48283735 -0.8108394 -0.2215836 0.90975034 -2.4930727 0.4023723 -0.5532658 3.7635589 -0.9256289 1.7353946 1.8184695 -0.95968145 -2.4114022 -2.7054472 -1.7581446 -2.3524446 -0.39717567 3.6103506 7.7673364 4.898516 -0.4453636 -3.3153477 1.5992146 3.403352 -1.0675691 -1.0640785 1.4511086 0.3981253 4.325853 -4.6502976 -3.291576 0.03288193 1.5499098 -1.2270763 -1.9455808 4.9401274 1.2685707 1.8513782 -0.8161871 2.055732 -1.1100912 -5.32157 -4.3694496 0.12578091 0.25965357 -0.06959419 2.1767042 -1.2886577 0.19862199 1.0093204 -1.5750023 0.39395744 -2.1799605 -2.966246 2.519803 -1.6723263 2.132504 -0.05771324 2.1853564 4.0726175 2.2952213 -0.75452805 -4.024194 -1.4712306 2.0866978 -3.8635147 5.495067 0.0006943941 0.43909794 3.254745 4.6509376 -0.71068954 -6.76352 0.42544425 6.2689667 0.6602746 2.274826 0.62597 4.1476297 6.3746676 -2.3338578 -1.4783803 -3.5275655 2.6893408 5.1292024 -2.7748005 -2.825202 4.636764 -3.0287201 -1.085754 2.1822798 -1.9857033 -10.673977 0.8607069 -1.1346836 -2.5240228 2.9242747 2.297323 0.37446365 -2.7016432 -1.5362511 0.45674905 -6.114617 -3.0212429 1.6046463 -4.019307 4.4595647 4.495003 -1.1278636 -0.8904336 -0.11078501 0.45009607 5.0107703 -1.8105386 0.32356474 -2.5107613 2.7848022 2.4253447 -0.80823624 0.96020275 4.0326 -0.25131196 -0.72412056 -0.9434371 1.6400516 -2.3955116 -4.2952995 4.449842 1.1186994 0.78996575 5.100095 2.1638942 -0.40506032 -1.7775906 -2.0709958 -0.8289313 -2.4940653 -3.8983195 -0.029389497 0.032722905 0.38894325 -3.3774354 0.9817957 1.1130004 -1.7539691 2.3852966 1.1067193 -3.8049068 4.6713567 1.9179684 -0.028209295 5.4148693 2.2509248 4.5275073 2.2396839 -1.049698 1.1333601 3.15602 -1.1246845 -1.0834934 -0.32936868 -5.8874645 -4.1256747 -0.120610565 -4.8730326 -1.4230618 4.8288937 -4.6679964 1.04899 -4.806609 1.8174596 4.6276155 1.154115 -1.8303062 0.51722497 -1.2460558 -0.1017334 0.356577 2.4680843 0.42859128 1.0660669 -5.2243905 -3.358482 -0.6624817 0.57415116 -0.34999937 3.4668722 1.8637066 -3.2664118 0.69668305 2.0317476 2.6277947 4.5404563 -0.54171187 -3.4854848 -0.748721 2.6108668 -3.0402746 1.1626985 -4.387565 1.4167645 -2.715074 -2.940944 2.1254468 -4.293563 2.3781955 -0.21392353 0.21268074 -0.5449444 2.233215 2.8640425 -1.2043321 2.0840533 4.932609 4.5767193 -3.7526972 2.619035 2.7385716 -0.9347284 -3.2363522 -6.5405188 -2.331444 -5.649798 2.79056 3.07577 -2.630811 -0.31733456 0.7915912 2.4566429 0.073749624 1.6173344 0.24141186 6.1666746 -4.8858695 -0.017176073 -4.3690715 0.7864437 3.6667838 0.24802902 0.65228915	Monobromobimane is a pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing three methyl substituents at positions 2, 5 and 6 as well as a bromomethyl substituent at the 3-position. It has a role as a fluorochrome. It is an organobromine compound and a pyrazolopyrazole.
5204641	0.39244425 1.0554513 0.2926055 -2.2506177 -3.490222 -3.2168148 0.20001155 0.603175 -1.1598293 1.0243759 1.6950529 -2.4850051 0.48786727 -1.0303661 -1.0174112 -1.5682037 -0.71719724 -1.0070599 -2.3920414 1.1585994 -2.7755566 -2.6108305 -1.0656157 -2.2098322 -1.9535013 -0.28550366 1.3487855 3.0278509 -1.3069415 -2.5042424 -0.7823391 -2.5726764 -0.67156225 2.1043694 2.2694778 1.79981 -0.37325746 0.6885785 -0.22262847 3.9350934 -0.92583066 0.5840865 0.12369001 -0.8946573 -1.8305736 -0.0052704066 0.904269 0.10188459 -0.8744538 0.9530548 3.725027 0.11968526 0.5807716 1.7346581 1.7642984 0.62637 1.2944002 -0.59455156 -0.44933486 -0.50884306 0.08700469 -1.724323 0.53447574 1.9656475 -2.152172 1.7211185 2.5422902 1.2661248 0.83586586 -0.19374894 0.724292 3.04588 -3.6990666 -1.4933196 -1.839429 -1.590169 -2.7121818 0.009515688 0.28766483 2.388229 -1.697437 -1.3669814 -1.192666 1.299306 1.5528178 -2.0401475 -0.835443 1.0702631 1.5256526 0.38169503 -1.0103859 0.005342081 -0.75786 2.0823483 -1.2463236 2.2272403 1.2612072 0.20750104 -1.9581482 -0.5588424 1.2326543 -1.5091761 -1.0622128 -1.1708506 -1.0807084 -1.2530904 -2.0168002 -1.1458374 -0.7107207 1.4191599 -0.19134197 -1.9786565 -2.3048162 0.2863147 0.8817568 0.26548845 1.3314325 1.0739642 0.63398254 1.1150793 0.45943993 -0.7842047 -0.5894457 -0.37327534 -0.46625572 -1.6852032 3.326308 2.8869166 0.23437384 0.010680959 2.7518578 -0.3301108 -3.5821123 1.4702872 0.9393463 0.5367625 -0.16869855 0.3872618 4.024893 0.4710448 -0.7792662 -0.47740746 -1.952911 1.6900094 2.7031841 -4.0987844 -0.5493356 1.1255217 0.4508884 -0.027681613 -0.9919121 -0.45799285 -2.8558705 0.21099292 1.8761151 -0.7132535 1.6974187 0.6996366 1.0210463 -0.83002734 -2.653928 0.9605049 0.1577352 -2.2784312 -0.8818233 -2.3554409 2.863168 1.9198838 -2.356702 -0.17007385 -0.681808 2.5742688 0.4227553 1.1245455 -0.42915416 -1.6431708 1.8829697 3.377446 -0.9771248 -3.6382613 2.012497 -0.16396673 -1.9621288 1.1528926 0.046146452 -0.26549494 -2.575541 1.9567858 0.47068313 1.736984 2.0994062 2.937251 1.4364768 -1.2449937 -0.94192463 -0.64913535 2.360487 0.92397827 0.27244398 -0.15953493 -2.3573017 0.014194652 0.82504153 3.0745564 -1.1411831 -0.4171791 2.1997945 0.53768265 1.9812145 1.5460614 0.48636997 -1.2790688 -0.6986571 -0.023902386 1.4173787 0.36046407 -1.7890468 -0.686685 1.4524423 1.2753972 0.18456112 0.7415219 -2.1210542 0.95856345 -3.2037413 0.46688947 0.09047654 1.4167157 -2.1057365 1.5365312 1.2550439 2.311381 -2.0413475 -1.074688 2.0114925 -0.2766323 0.9666066 -1.239703 -0.614949 -0.6889465 0.27054995 1.3811561 0.1488392 -0.34971693 0.86959916 -1.3599867 -0.5717493 1.1968913 -1.6351938 -0.7237257 2.2005394 0.79678214 -0.71482867 0.5776644 -0.92603093 0.20345816 0.94170076 -0.17017293 1.2095816 0.29570198 0.5185877 -1.3819569 -0.46372426 -0.47696856 -0.45305806 1.4367896 0.3895933 0.63063395 1.3061689 -1.3606662 -0.058930367 -0.7687763 1.0609889 2.5626702 1.6627192 -0.95450217 1.2984067 0.27868018 -1.1789813 -0.6192054 -2.4586473 0.79215074 -0.6971912 0.22721215 1.3019055 -0.2667735 -0.33341813 0.3668452 0.68202496 0.24210463 4.189122 0.42141876 1.6982498 -2.762351 -1.2405708 -2.899577 -1.0897608 0.017387882 1.8007154 1.0433341	3-methyl-2-oxobutanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion, an oxo fatty acid anion and a branched-chain fatty acid anion. It derives from a butyrate. It is a conjugate base of a 3-methyl-2-oxobutanoic acid.
72193663	-4.032944 5.3477244 -0.10449271 -3.0904846 0.005908631 -17.552376 -5.0247316 3.2967966 4.6051264 2.1742952 6.5327864 -11.026334 -3.6328778 13.904548 9.413121 -1.4801099 7.304133 -2.6185832 -20.720137 9.67937 -6.6776376 -11.123882 -2.5603874 -8.813766 -0.29183713 1.021742 -1.0798234 8.767758 -3.0765953 -3.7992082 -0.61976135 -0.8254367 6.881611 7.831864 6.597167 4.8864336 -0.8394111 5.4396996 3.5440834 -1.0375737 -6.4588103 3.096732 -2.3285272 -6.8895197 1.750107 -1.5141215 8.442301 -1.9312382 1.1159854 15.659082 9.081982 -0.94561946 5.5386586 4.56584 4.257641 3.295907 -8.727904 -1.1942515 -4.232815 -1.2357506 -2.017674 -5.9374976 -2.1644127 2.5136688 -3.569428 -0.4592085 2.6552725 4.548423 -2.1125126 2.1001794 5.309874 0.94635504 -4.3020186 2.4411292 -3.2887185 -8.001866 -14.201108 15.389416 7.9782276 9.009256 -1.8153868 -8.761032 -1.2245364 1.8029183 3.6705992 -2.5434358 1.7810807 -0.713465 11.810893 -5.8950963 -1.8451775 -8.576038 -2.0909548 1.2761358 1.9366244 -1.6837479 4.306073 1.8034251 -5.5141315 -1.3528445 2.3920121 -8.711399 -12.48661 -1.8945062 9.591768 3.1949055 -1.7566416 -4.3061423 2.8940372 -0.51087725 -7.7717896 0.52565914 -0.15323423 -1.1261431 13.304574 -8.494739 -0.33579785 0.54582644 7.4148636 10.7115965 8.204826 1.2563405 -9.440532 -6.019409 10.199067 -13.337835 10.705563 9.660882 -11.080746 3.984738 1.8943576 3.1610737 -11.720958 4.8639693 19.907518 8.519087 -0.0042738616 -5.472975 9.9730625 12.994391 -6.237677 -3.5988212 0.13786632 7.43547 19.529797 -9.580924 -4.3368983 5.632068 -10.376995 1.3267705 13.292498 -2.8128889 -17.256804 3.2120574 -4.8617496 5.819151 13.185297 3.5682771 5.886669 -10.524207 -9.751192 1.1222408 -4.2241855 -3.7144132 12.330942 -4.8349376 22.591509 7.3665943 -6.041001 -5.382295 2.6990309 6.373269 10.01107 -3.389248 1.3659284 -0.115399055 9.690564 5.30625 -5.801193 4.050897 0.8855297 -2.3174543 -14.960091 -3.4770136 4.4624557 -3.3507495 -5.3056607 0.21468046 0.33082953 1.4936633 9.518012 0.4109526 2.220142 3.6204333 -8.188885 1.6688523 5.464927 -1.1217633 -1.9483452 -2.68294 1.3621042 -8.938998 4.0365996 8.428554 -0.5245711 -0.5616091 -1.9409803 -1.5352271 5.0136356 5.577013 -1.3168317 5.896868 -2.7886446 -0.9654607 3.838757 4.6204658 -2.4887607 4.6611323 0.5245078 -6.4286876 0.6099193 -9.964371 -6.9702415 0.2449694 -7.3533974 -5.4795165 4.558998 -2.0634363 3.4984214 -4.774392 4.1369667 11.503778 3.9695988 -1.8370706 -5.953313 -0.004643972 2.2160695 1.7311654 -4.938785 -4.8443794 -0.94745094 -8.056829 -7.526636 0.28478253 4.7541666 -2.4011047 4.8809114 -2.9520476 -4.631786 0.34248313 3.7069013 7.9817886 0.73182034 3.4633288 -1.3265824 3.478487 3.8133771 -11.407142 -0.5651563 -5.7864428 -2.848762 -7.1126533 -4.3854294 5.8174844 -8.836196 -1.6916925 1.7483532 1.6648868 4.3295665 5.4569764 4.3549023 -2.5911453 0.25816688 12.86516 15.280804 3.4522746 3.7901695 2.8708282 3.926354 0.8700197 -8.429087 -8.585229 -2.9390535 6.030248 9.269565 -7.9301443 0.9453294 -1.8712741 12.764021 3.6961727 2.4795792 -2.4275012 13.11129 -3.078502 3.6587915 -9.311288 1.8844551 -5.8190002 5.8948107 5.0574226	Luteolin 5-O-glucuronide is a luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a luteolin O-glucuronoside and a trihydroxyflavone.
151731	2.2396522 2.0501068 1.1153715 -5.73261 4.7760415 -3.4875832 -2.28303 4.512918 -5.3939424 3.1030648 5.656245 -7.8737283 1.7424062 0.58194554 -1.3256115 -4.800026 -2.5410697 4.380411 -10.671167 -0.73438084 -3.3841355 -4.837763 0.24730694 -9.856761 -3.4308972 7.446274 -0.6911954 8.837547 -5.1168475 -6.478245 0.52892977 -5.5427732 -1.105683 4.325098 5.90348 6.01203 -4.8644695 15.246561 -0.99285483 7.067917 -2.8393543 -7.3709216 -1.8936808 -1.9434998 -10.284245 0.5877131 -0.3719374 1.5198293 0.44002372 4.2795014 6.66812 1.1762699 6.356007 2.6071775 5.4150224 -6.967178 1.8483871 -1.6785744 0.10074699 -3.5929754 -1.497708 -9.901918 1.8910518 10.638545 4.9020796 2.0664997 -0.9593215 -1.8676069 3.4623733 -3.2810595 -0.97003615 -1.301694 -4.472543 6.2583103 -0.4359714 1.406301 -3.6588986 5.062324 1.1398176 3.0657916 -5.734448 -0.76881015 -0.20697378 6.323063 1.6496104 -0.3621806 3.9620094 3.1222105 11.6164875 -4.259251 0.3302096 6.0357313 6.2759333 -1.4279009 -0.30239695 0.10331413 3.2598042 0.15872465 5.5497456 7.2711425 4.4058886 3.619855 -2.4547904 -0.0063706785 -10.7565365 5.0139966 1.5995994 -1.8532941 4.555471 10.355652 -5.8535185 4.7020473 -9.267375 -1.8154151 3.1107037 3.357234 -0.29928476 4.4503694 4.4226437 8.105376 11.093539 2.1004627 -6.3247566 -0.0876061 2.4583282 -18.153862 8.453628 11.134454 1.8510344 7.266659 10.350444 -7.9136295 -3.8453276 3.6158082 5.5863223 0.84894675 4.66703 2.8552222 13.195223 0.19673415 -7.451105 3.13014 0.5086124 3.6824474 11.39205 -13.601498 -3.554282 10.134071 -7.853079 1.3939221 3.8606367 -0.34824872 -8.782451 2.768349 -6.2727256 4.9780254 4.2693143 9.642005 15.061119 -0.7492494 -8.464292 4.790907 -6.163803 -7.5451164 8.490522 0.31524783 4.259523 10.988082 -3.2770002 7.9480243 6.996416 10.603616 -0.8270055 3.2506132 -1.35007 -0.13596155 15.505875 4.4896984 -12.342297 -12.299199 2.1009805 1.9157354 -5.3140798 -3.1155975 7.5144496 4.0608406 -5.5061035 2.540158 2.820731 7.9478707 5.3285017 13.005414 -2.4787095 -1.3367345 0.18332228 -0.13354324 0.008827537 7.8198247 5.1252112 2.2929685 -6.6153555 -1.5305741 2.1238017 1.7413037 2.8623152 -5.8071823 0.8715738 0.0075556263 0.914996 1.5400836 -5.1669836 -0.93283284 4.183878 -8.366973 -0.6894923 0.52293146 -5.9241467 0.23848218 8.432637 -2.9429395 -2.597302 6.3440347 -5.634303 2.8761635 -15.963969 0.2415154 -5.057678 -0.0020033792 -3.7772143 5.715048 2.7860146 2.81937 -5.0556526 -5.9311156 2.1520822 1.7304385 10.42266 0.013864595 -5.4087086 0.88016045 -1.5228593 -1.6328833 3.9146867 -2.4575596 2.6672313 2.5170836 2.3650215 -0.98736745 -2.993203 5.9916115 3.535106 1.9373845 -0.011244446 1.3520982 0.96224904 -2.539658 5.0659847 -5.770294 -5.9791718 -5.641287 2.9420846 -5.7956605 -1.5141414 -5.8936567 7.8930836 0.56513894 0.5815638 -7.1152506 6.51771 -2.1187837 -5.8809094 -3.3885207 3.7964556 3.934306 1.6590699 9.181195 -3.760487 -3.6666853 6.0680366 -5.4241333 -4.4448304 -1.9194229 -3.4120576 -1.5128568 6.96518 4.109392 3.8258018 -1.2364455 4.911631 4.386952 8.92595 4.3024297 5.933955 -0.94229263 5.2993126 -8.121673 2.8942935 2.4310005 4.5984893 5.3463526	Hexadecanoylcholine is an acylcholine obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of choline. It derives from a hexadecanoic acid.
7469	-1.112523 1.8288356 -1.389775 -2.110682 0.086049065 -4.6053123 -2.3140929 1.7734683 -1.9374925 1.4683089 2.908328 -3.026504 0.98661596 2.5286608 2.1872616 -0.94445956 1.3710139 0.1514853 -4.3198304 1.4204365 -1.400089 -2.259994 -0.10525863 -3.568166 1.2028966 -0.92950416 0.038616195 3.7366838 -1.2479272 -2.161795 -0.7545404 -1.3755537 1.5455401 1.3392742 -0.38433394 2.2872539 1.2405239 0.8967757 0.4832297 0.4052574 -0.8090793 2.2045875 0.85465044 -2.6595433 -0.7096462 -1.1625501 3.1922708 -1.126188 -0.7977119 2.6468117 3.5080137 0.04604657 1.2331483 1.8649067 -0.32915172 -0.21034893 -2.3855457 -2.9348006 -1.5971861 0.047601864 -0.3708335 -0.21050929 -0.11030152 0.33002248 -1.6945074 1.1640195 0.32862115 -0.26945472 -0.7803912 1.8973964 1.064306 1.1731867 -1.114427 1.0487041 -1.063841 -1.7521163 -3.1291819 1.9908473 2.9243414 2.6832519 0.53064513 -2.1867783 -0.18331917 -0.17414296 -0.15788677 -1.3004715 0.67042094 -1.3364421 2.9125106 -0.5632955 -0.63839746 -2.707259 -0.11687215 1.4352723 0.34297192 0.35871977 0.9986595 -0.22580081 -3.6082036 -1.0441742 -0.77580357 -2.198235 -2.9843397 -1.5815725 1.8346323 0.66796976 -0.8429966 -2.518037 0.7653299 0.38475716 -1.1507714 -1.9910411 -2.2815332 -1.0598 3.2840154 -2.0902004 2.72514 0.93763375 0.29834175 2.9324632 -0.14127173 -0.35057062 -1.2890053 -0.92190295 3.1958675 -2.550452 1.9904661 3.2866254 0.061910763 1.2055016 2.294843 1.3284082 -4.227948 0.7583818 2.8384502 1.7335378 -1.4389024 -1.3616626 2.3181999 2.7627933 -1.077007 -0.61345816 -0.6686152 2.0554233 4.543696 -4.1290693 -0.43326843 0.61664844 -3.0351875 0.8957352 3.4044213 -2.1401489 -5.760616 1.2839522 -0.19032302 -0.16314118 1.9886822 0.08002565 0.7981399 -3.5578144 -1.3603439 -0.43304917 -0.53205305 -1.9846523 2.5237157 -1.3931086 4.748549 2.2635798 -2.8071198 -2.0198202 0.23291221 0.5075449 2.8194294 0.57798505 0.7442844 -1.678414 2.6093278 1.1015272 -2.6740613 -0.09659739 3.4765174 -0.43847927 -3.9356475 -0.4810926 1.4435375 0.093183234 -3.8321066 1.1860857 -1.1125096 0.5431049 3.6769552 -0.7851641 0.35390925 -0.6393267 -2.7532935 -0.8075325 2.9925466 -0.07573153 -0.41557217 -0.54001456 -0.4296558 -4.625237 0.43059975 1.928603 0.12280473 0.12293304 1.0272791 -0.59145975 3.3427448 1.7443249 -0.5683146 3.0165932 0.8605393 -0.26974952 2.28277 1.0522043 -1.2899418 0.95472306 0.16666879 -1.4722545 1.0881172 -2.457934 -3.8232396 -0.93367136 -3.051979 1.1119049 2.5845857 -0.033786446 -0.0024440587 -0.8704101 1.458775 4.1927323 0.00062535703 -1.605438 -0.94229186 0.65984774 -1.7812876 -0.01871461 0.013266057 -1.3617818 0.17418523 -0.6020539 -1.1137817 0.26727253 -0.9466442 -1.953258 1.6602356 0.5377936 -1.959928 1.2632087 1.1553392 2.8785462 0.8055169 0.0008165091 -2.1529164 -0.124305904 1.1140801 -1.11887 0.17319496 -2.6506896 -0.7021478 -2.058309 -2.6424646 1.3606079 -3.4495912 0.03762786 -0.78293 1.0832846 0.5492652 1.2755935 0.6950542 -1.0391246 0.46860248 4.4081116 3.6368437 -2.1077514 0.99691135 2.7384095 0.24354845 0.55754644 -4.0017858 -2.3769152 -1.4284469 2.602842 1.1917355 -1.9612252 2.152631 0.109673455 2.5023968 0.01622425 1.6941472 0.8387733 2.8961856 -1.1209161 0.15804519 -2.81049 1.4667538 -0.7326032 1.2910482 2.2982302	4'-hydroxyacetophenone is a monohydroxyacetophenone carrying a hydroxy substituent at position 4'. It has a role as a plant metabolite, a fungal metabolite and a mouse metabolite.
21589677	-3.6487553 7.5065074 2.4983418 -0.17122969 0.07749075 -21.362553 2.7701762 -2.6360066 13.5634 3.9181297 -2.105547 -4.763811 -12.927293 11.943432 6.448054 -0.262604 7.5149775 -9.389305 -28.433468 11.781344 -7.217571 -18.16168 -10.7060995 -3.3253677 -10.804895 3.6096156 0.22873297 6.620887 3.2327077 -6.633353 3.0178077 -1.1004336 2.2880337 9.475446 20.854021 -1.2438291 -5.477147 10.423318 0.39074364 -0.3962834 -12.796996 3.787438 -2.9542243 0.0021445155 -2.4182255 -1.5449432 -1.5076672 5.8218865 0.5971336 23.389206 6.912756 -3.464149 11.122634 -1.8517919 17.713865 2.3738933 -5.692834 11.259787 -4.2053127 0.10682355 4.128708 -7.5959816 0.33877113 6.585697 -6.380629 -0.4346263 4.175127 6.699547 -1.1681919 -9.869211 -0.015304372 4.119756 -12.495922 5.7399073 1.075617 -7.9146585 -18.9998 12.674099 -0.18067124 3.9594076 -11.934771 -6.630706 -4.889318 3.7991874 5.456795 -2.6192052 9.043119 0.21499091 7.1216884 -4.249291 -2.733672 -0.9590278 -1.1254966 2.1587842 -2.260847 -4.2557054 8.093544 4.061361 3.0315187 -5.2313633 10.679036 -3.4556084 -13.629824 0.39305353 13.223542 5.8461666 -1.1729083 0.8589831 0.19452098 4.1020265 -8.932852 7.346067 5.1722054 -2.2333462 15.658937 -11.099847 -2.987284 5.759179 11.441056 7.0530233 9.618554 3.7187493 -10.661537 -4.5828032 5.7781677 -21.990387 18.23922 7.374595 -16.049656 8.092502 -1.2712257 3.1434054 -13.662386 17.41872 23.496708 5.2884316 5.5895786 -4.3200636 14.3125515 15.764398 -8.815606 -0.40219778 2.9606917 2.4399185 21.14824 -4.32062 -9.082799 16.06879 -14.535791 1.6602247 9.387294 4.5392933 -9.833262 4.702887 -1.3202636 4.9347878 19.736525 8.234511 19.445406 -6.763307 -18.48293 3.4924006 -7.388948 0.585684 5.1410837 -1.6846633 29.968967 9.000036 -11.45139 -1.5991213 10.008232 14.064095 6.1776476 -0.39477012 -3.5822725 1.2414272 9.7272625 11.842094 -2.8346386 -0.9089235 -13.237464 1.8269147 -11.309678 -0.7852639 -0.2964985 -6.027758 2.377032 -7.8162985 3.1966307 -1.4971392 6.2282104 6.209837 3.2694397 7.4441037 2.95353 5.870787 1.5003746 0.6036543 2.5026176 2.0183344 2.3868172 -0.43436489 6.2250943 14.998069 5.5375495 0.27366924 -3.757312 1.4149358 -0.039458223 7.8953114 2.602241 -3.029752 -8.881514 -4.4253726 -6.559947 8.779547 0.41014355 1.6361835 2.7380712 -6.9507413 -2.509351 -3.2538323 1.2468579 9.34801 -3.85199 -11.388273 -10.580207 1.9848796 6.4377766 3.188782 1.0632138 2.8148074 4.1727986 2.5359302 -4.158785 0.5216332 11.398118 -0.91643244 -14.498358 -7.3264885 -5.415136 -2.0223217 -3.0249622 -0.89561516 9.726918 3.4765959 2.7604373 -7.630299 -1.8461045 -5.7549467 4.0298853 3.4446015 -8.043412 9.108133 7.85138 10.169541 0.3011094 -15.173025 -6.4266205 6.83612 -10.370917 -3.4812193 1.2035941 -0.77474684 1.5881661 -2.5098972 7.5101347 4.330679 10.336776 -0.24654399 1.1413685 -2.0283566 0.37859195 0.12901646 15.285115 13.506241 -1.8084911 -6.52004 6.8493657 6.8465385 -0.40028477 -4.4848247 2.7768142 1.9212928 9.057168 -8.814602 -7.7081842 -6.417301 13.5296 4.3935866 1.9276412 -6.8568497 18.298986 -2.8686197 2.404812 -15.225319 -2.3537858 -5.5582457 6.886051 3.022972	Alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap is a linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->3)- and an alpha-(1->2)- linkage. It has a role as an epitope.
71497989	1.6176862 8.33745 -1.5491791 -2.7597277 -3.6738052 -5.650385 -6.4044547 1.6383516 -7.3316154 8.474329 7.841115 -6.0575333 2.4714417 5.496469 3.5603166 -3.181335 4.1437874 4.4240575 -11.572737 3.4362772 -3.4486306 -4.8313684 -1.1628056 -6.6814213 -4.4054556 4.5516987 2.0513844 10.749219 -3.0247552 -6.809211 -1.2671336 -5.5366793 -2.4493399 5.6305943 10.113984 6.3530126 -0.696782 7.362019 -0.8362007 3.6648512 0.6372501 -4.113637 1.4612249 -2.8115249 -6.7836485 0.25768554 0.47999176 0.95326865 -1.7548244 4.9283953 7.887137 3.1516023 7.1400585 4.7267976 1.9278258 -2.957645 -1.2287296 -0.81640744 -0.12890406 -4.367667 1.273282 -7.6904154 -1.419189 8.3529825 1.1350719 -0.2567098 2.971273 1.463939 3.091326 -5.8069077 3.815732 1.9498644 -4.2211328 0.78560966 0.12667717 0.51348364 -3.1131892 8.1027155 3.9899704 2.808556 -2.3530705 -0.6866312 3.7046635 7.278163 2.613995 -2.0874367 0.60260296 -1.0339022 9.598763 -7.1870904 2.3596685 2.427552 6.408666 -2.1518488 -2.1618924 1.9188989 -1.3598052 0.3764669 -0.91310817 0.321191 1.9578747 -1.8882881 -7.1903133 -2.5287158 -1.8738288 3.2011895 -0.9557397 0.08170171 1.5313727 5.3436027 -4.4582577 -1.9717964 -9.980582 -4.7575293 0.1993355 1.591168 -4.2955885 5.1266046 4.6219997 7.094525 8.361086 -0.010155462 -0.53283983 0.26282305 7.692431 -13.767064 9.366166 10.33404 -5.186761 8.020322 9.898215 -3.6172736 -5.6025095 1.0705703 8.490719 -1.9228233 2.7955573 1.7052773 9.432705 4.645958 -2.7278879 -0.6308813 1.070052 6.185812 8.681197 -10.633328 -3.032947 5.884166 -6.8476105 -0.35143462 1.0520034 -4.251338 -13.106774 2.4128637 -1.8951389 0.061182998 3.099291 7.392112 10.030478 -3.9970627 -8.859605 5.463248 -2.0013843 -5.5939126 6.976244 -0.8680503 5.052183 7.150411 -4.660257 3.382867 -0.25922903 6.7052345 1.3018019 1.473036 -0.03686005 0.72734046 9.152245 3.3878057 -4.04876 -2.1477544 2.0537746 2.310954 -7.1233516 -1.1935248 6.3008103 0.62916476 -6.7891383 1.344352 2.9804888 5.210949 3.2587676 8.781572 0.9129861 -1.6994528 1.0068761 4.305345 7.2504234 3.3637054 3.8393917 2.5036988 0.039264947 -2.337755 2.040582 1.6544242 3.4429932 -2.4756052 1.1923132 -6.9872985 3.5157592 -1.5382333 -0.60024375 5.152026 6.521645 -6.8996134 4.311977 -2.5432286 -1.4484756 -4.4860497 4.490715 -5.118578 -1.2830445 3.8575432 -3.9962056 4.2241635 -13.385201 1.4147003 -4.634402 -0.2395412 -3.7034059 2.5541472 5.200052 2.8283808 1.3126895 -6.0360584 2.6111104 -0.76174384 8.279376 -3.1176271 -6.4404535 -7.4946394 -3.2388976 -3.3195906 -1.0351768 -2.7388585 0.81154764 1.1611804 -1.700037 -0.7576248 -5.512371 5.352762 8.540612 3.4641151 -1.6246885 3.1963813 3.409846 -4.0295 10.027488 -2.6470594 -6.891017 -4.6011543 2.4246895 -5.658752 -4.570434 -2.6416225 -1.1506722 1.8715645 6.517411 -4.4689713 5.79014 -1.7898405 -3.783138 -0.99923086 -1.1244887 2.625801 2.2510202 8.36538 -0.19785878 1.1498185 5.1140347 -5.361968 -8.124529 4.167524 -1.3527591 2.8737829 7.13948 3.1729484 -1.5807047 -1.297802 7.299295 5.923207 2.138657 1.422677 6.958741 -2.381961 2.462992 -3.5473359 4.3663077 0.9335357 1.2448285 3.7463663	Delta(12)-prostaglandin J3 is a member of the class of prostaglandins J that is (5Z,9Z,12E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators and potent anti-leukemic agent. It has a role as an antineoplastic agent and a human xenobiotic metabolite. It is a prostaglandins J and a homoallylic alcohol. It derives from a prostaglandin J3. It is a conjugate acid of a Delta(12)-prostaglandin J3(1-).
53262728	5.626394 10.167811 -7.0093703 -2.6618059 -7.9978275 -7.4694853 -10.524294 -0.12829125 1.2925688 10.313288 8.4173155 -8.695021 0.22654992 20.036354 3.254249 -1.7800837 11.787086 -2.1279876 -14.082996 7.9894123 -8.426278 -10.772866 -10.986419 -0.38907433 -10.255111 2.0216446 1.027642 19.077723 -0.317885 -6.713865 1.4026003 0.2352924 -0.60261977 8.150363 12.18777 3.0995612 0.4502452 3.765585 -6.3850493 -1.3591496 -3.2640638 2.6516275 11.894054 -5.221929 -0.7147556 -6.697276 5.3544164 -4.984479 -2.4352086 6.033768 9.878473 -5.180174 6.1699085 0.34025368 1.8887446 6.479767 1.2675077 2.1142778 -2.4876595 0.53076166 7.344524 -6.6030345 -6.370762 7.7201266 -4.0963364 -0.6278591 4.2981744 9.008922 2.4887936 -4.432587 -2.4599032 2.8302112 -6.0191793 -2.2589068 5.203095 -6.547693 -3.8300016 12.8797 7.576545 9.027856 -2.8058155 -3.8457246 2.024611 9.151879 2.8368168 -9.689654 4.677926 -5.5909534 15.660245 -8.51373 2.2123249 -2.2214167 -1.7659543 0.57806385 -4.608494 8.144908 -0.37878078 1.7042301 -5.7181635 -2.0883641 -1.1650634 -13.687683 -12.034311 -0.5944103 7.7079687 3.6551301 -5.7779617 -9.068092 -5.745634 6.0258546 -10.793109 0.39651006 2.6298034 -1.5768776 8.777701 -4.758807 -0.94183934 -1.7828634 6.065801 8.286909 4.0641823 2.4435818 -4.859591 -4.3841486 8.496714 -13.732575 12.455745 5.1058445 -5.6115327 10.381129 7.489163 2.4133258 -11.103698 -0.43179613 11.822331 3.765351 7.609038 5.066666 8.514389 11.086555 -5.382751 -0.7317151 -1.7383332 6.8697605 2.0833747 -6.490171 -6.1310477 4.6027017 -4.7585087 -1.693031 -2.0297189 -5.409374 -13.0337925 2.6144311 4.2163305 -4.5284276 7.3975587 4.3041267 2.8079138 -5.5500593 -5.5482984 4.4132395 -7.156596 -6.1522098 -7.685779 -3.1766963 8.91247 2.3736668 -6.411515 -4.407803 -2.4869056 4.5026517 3.4917257 0.32883063 -1.9936092 -4.7312317 0.8065861 9.041383 -1.8334843 4.9282618 -0.22731009 7.671794 -10.282153 -2.9861999 4.6173177 -1.0825956 -5.4531097 4.4326506 4.1507645 3.4429135 7.230917 7.124791 6.243913 -5.9622664 0.61204654 0.5530251 8.523059 -1.2415649 2.7212381 4.0779767 2.4633703 -4.504626 4.8166094 8.661218 4.4757266 8.71165 2.8174691 -4.2511835 4.5799837 5.501391 0.31555012 2.0889194 -2.4921086 -6.0601892 2.6098764 1.257168 1.5779169 -2.8829284 -2.890696 0.19096702 5.059161 -10.527288 -5.0232706 1.0276484 -0.28312284 -7.1428947 1.097028 -1.1308477 0.032555833 2.7228804 0.6894076 2.7360716 8.573668 -4.711598 3.9968941 1.4683406 2.7985938 0.27245665 0.90209746 -10.244935 -7.1463156 -4.352703 -7.2872396 2.3728168 -5.415009 -3.1198404 0.63540316 4.9301486 -3.6093576 -6.6678495 4.292975 3.8494515 -0.89136636 4.620128 -0.47615057 5.7197824 7.132756 -1.9445117 2.0274646 1.0030193 -6.1759386 0.8490125 -6.196591 2.1520462 -9.673861 -2.9404159 2.1499803 -3.697444 2.0278955 0.9813036 -1.3624883 -1.2755294 -6.1683536 7.57055 8.398441 -4.486868 1.3345776 2.1590781 0.32533008 -7.697852 -13.940164 -3.9292912 -1.4083444 6.3829837 4.2670097 -8.06 -13.5529995 0.5700264 10.803374 4.543852 -1.1438777 -0.5896596 15.29606 -1.805479 -3.6860986 -11.52653 4.3369384 -3.6759534 -1.075491 6.9222746	Paraminabeolide A is a withanolide that is 22,26-epoxyergosta-1,4,24-triene-18-al substituted by oxo groups at positions 3 and 26. Isolated from a Formosan soft coral, Paraminabea acronocephala, it exhibits cytotoxic activity. It has a role as a coral metabolite, an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an ergostanoid, a withanolide, a delta-lactone, a 3-oxo-Delta(1),Delta(4)-steroid and a steroid aldehyde.
45266789	-1.5532093 11.378459 3.107756 -4.3563375 -6.995828 -17.522287 0.3566078 -0.8457486 6.84362 3.6690433 1.9479809 -4.58242 -7.334529 3.9819345 1.6946065 0.6802192 7.139336 -4.346433 -21.856365 11.651046 -5.744354 -16.617577 -10.293402 -4.945903 -6.6073523 4.0714307 3.98915 7.423724 0.54594284 -7.4306045 3.1887727 -6.555403 0.8687606 9.777068 14.225097 2.6608129 -3.9965281 9.914833 -1.1509947 1.5689313 -11.023987 6.1957126 3.7512426 -2.258288 -4.9603505 -0.91668093 -1.5442445 7.172346 -6.0700393 15.022816 7.2221694 -2.5493994 5.765488 1.6618826 7.4016848 5.5604577 -2.0350645 11.893195 -2.0654578 -2.6637595 6.3822274 -8.539694 2.9906068 13.161467 -7.062372 -2.028914 7.856754 3.9089863 0.26716655 -4.6373973 -0.78796613 5.492718 -9.12871 1.0982568 1.0160229 -2.7981517 -8.886877 10.926183 0.7907937 5.3268404 -8.508589 -7.4061894 -2.131983 4.3181086 5.8806205 -6.396916 6.89881 2.8694959 10.354926 -1.205064 1.4635631 -3.3308406 -2.6833563 3.202574 -0.42105484 4.2962494 5.7638574 1.3033946 -4.5779195 -3.6431737 9.318117 -3.4755332 -11.875905 -3.6462827 8.160173 2.6187015 -3.6092 4.18541 -0.682215 5.1696606 -5.5701375 2.6104164 3.1996884 -2.6383708 15.033097 -7.8214693 -5.3343425 4.6724563 8.4203415 6.7830505 2.866108 4.319218 -12.801346 -3.0788305 5.27247 -12.888138 10.300885 11.955428 -10.3230915 6.804204 -0.3181495 6.3222113 -14.6469555 11.23247 21.2475 0.7687142 2.8798306 -1.1590412 19.749832 9.639416 -5.3623724 -0.35088375 2.661804 5.1993146 16.722595 -12.695112 -8.297238 12.558091 -7.2907033 1.3301177 2.9522252 5.0930166 -11.287018 3.8001182 3.008623 6.2408314 17.891634 10.253204 13.262509 -5.4883804 -13.146248 -1.861584 -6.313331 -1.7134364 0.8106965 -3.4801917 25.405594 3.5607274 -9.53543 0.7453157 5.0666857 7.790015 7.885147 -3.8767664 -4.341239 2.7816412 15.533807 13.736829 -5.2479167 -1.3968449 -8.018574 -3.8869705 -12.553127 4.4183984 3.289597 0.5074743 1.420157 -2.031868 5.694595 0.93936753 8.954383 7.277804 3.365228 2.7962182 2.4836028 6.8568134 9.302958 2.400425 3.7334242 0.064260975 0.5385769 2.6263335 6.0261064 11.910838 5.409753 -1.4159569 2.9098268 -2.4527936 2.5927224 7.4169207 6.095597 -0.36493978 -6.343279 -3.668492 1.0897175 4.1982064 -3.997989 0.4959581 7.7707763 -1.5641 0.69265014 -1.153538 -2.2166858 11.806369 -9.391281 -7.55363 -6.950363 7.681772 0.080380864 5.667624 2.862674 3.5726311 0.69394445 1.1896604 0.99260294 -2.398752 6.8410974 3.1255598 -12.979323 -9.38893 -1.2534186 -2.0356255 -4.592662 0.18408588 8.791356 -2.6766374 -2.2748208 -3.7592316 -4.671122 -2.3685286 7.709612 3.022308 -5.2545266 7.1105967 5.3878384 4.9044724 2.488022 -10.356136 -3.1840835 4.234552 -7.348913 -5.7203965 3.1326735 1.2965741 1.7131459 -3.8198612 7.5690103 0.5827336 7.8555536 -5.3161955 1.849063 2.397502 -4.357742 3.0967252 13.556246 13.263513 -1.9763318 -3.7415903 2.0200243 3.6653874 -2.1237063 -0.5141017 1.9859341 1.467744 8.4745865 -7.44071 -8.796528 -0.2868375 10.189396 2.9775164 6.9679003 -10.8771515 19.690298 -4.0923076 -1.5006539 -17.052328 -1.7383996 -6.317396 10.90031 6.534467	Alpha-D-Ko-(2->4)-alpha-D-Kdo is a disaccharide comprising a D-glycero-alpha-D-talo-oct-2-ulosonyl unit in (2->4) linkage with 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonic acid; it forms part of the core structure of bacterial lipopolysaccharides.
91857824	-7.768829 57.973408 15.52306 -8.372658 -6.251855 -108.17004 1.089715 -1.1382056 54.634007 18.842787 -0.39184248 -25.215733 -53.564793 33.197754 18.048008 -4.969717 28.427635 -33.762062 -131.95056 65.8281 -37.90309 -81.06603 -60.445526 -31.013689 -49.351513 22.061186 11.245941 38.76033 4.933379 -31.282713 16.59842 -17.213968 11.576302 53.10256 93.570496 3.4644358 -27.034452 58.316677 -0.38114673 1.252969 -64.06586 22.941526 -6.1073008 -1.5755227 -23.337053 -5.0226903 -7.984871 36.36092 -18.511923 105.70095 40.34237 -15.62631 45.746647 7.3070283 69.32606 10.650217 -14.10388 56.863068 -21.037184 -16.166933 21.534908 -45.584225 12.178646 50.801292 -33.703873 -7.254071 33.49975 22.65558 0.33670038 -32.128536 1.5190516 32.176865 -54.61982 18.671505 0.561756 -28.909061 -81.83244 66.51641 1.690098 26.378666 -55.236088 -41.584644 -19.651775 20.719803 32.922348 -23.169094 45.834354 19.880667 54.67611 -19.367748 -4.3322887 -12.682603 -8.775156 14.955074 -13.432805 -12.001459 38.52539 7.0986533 -1.702109 -15.955374 57.780685 -6.9301023 -69.569275 -9.752279 50.419544 18.570805 -10.267942 11.525021 3.7468672 28.611921 -37.12013 21.83903 15.015691 -8.8385105 85.45615 -47.729904 -29.672464 28.597118 57.519325 38.984413 42.73539 21.491243 -74.3673 -19.82497 33.480015 -101.27585 84.069466 54.71031 -69.27261 39.861397 3.6785245 19.425295 -68.8324 81.20841 121.23069 16.129478 25.185566 -12.55573 88.84784 65.44714 -39.23516 -5.3918095 18.868649 27.719713 112.589424 -52.929287 -40.29731 88.94043 -61.66229 10.982158 42.526134 27.064552 -47.834534 17.84856 0.98066425 39.59444 105.30712 59.70517 94.912964 -27.809158 -91.98321 -1.4051081 -45.824635 -3.7051804 27.313349 -16.757051 150.86853 32.387383 -53.080833 0.12991798 39.664288 53.774086 43.93646 -21.28556 -18.989044 7.681351 80.15459 69.429535 -24.63006 -13.899413 -55.75674 1.9020466 -61.18938 3.7816963 17.422007 -9.625739 20.760817 -37.598087 29.25948 0.14207125 39.964714 36.491875 15.988262 30.24198 4.033739 40.27765 22.584827 10.434791 13.478292 5.8437147 -0.8476423 -1.3145559 36.206543 72.896545 35.749245 -5.980087 -7.9230957 -2.1143596 -0.80522865 41.631107 18.471245 -12.552692 -41.177986 -20.007574 -18.56755 43.013447 -12.044227 0.9449991 32.620235 -26.909784 -8.810599 -10.615981 -4.3526864 58.355698 -39.309772 -53.945793 -52.5665 22.263662 14.529459 29.1573 4.246735 21.262436 11.826358 5.8937135 -1.2346395 2.4531307 60.556217 3.522051 -73.15442 -40.48437 -14.505414 -11.625331 -7.84834 -8.057513 53.114746 3.440348 0.72494054 -34.67571 -14.62815 -10.846202 28.190105 17.13132 -30.818771 37.458263 34.239777 41.98601 7.296939 -83.413864 -26.631065 24.715006 -37.40195 -31.52976 17.469337 -4.9334707 18.7805 -26.19322 41.896378 21.483572 51.155483 -17.618065 4.429064 9.161377 -4.1295714 -0.71250683 85.905304 81.54923 -9.114794 -40.180576 29.653128 32.476727 6.3298163 -17.902494 12.34877 4.0965486 55.3379 -47.133358 -40.012173 -14.978127 61.516655 13.257429 29.10097 -44.95091 99.99817 -18.990864 15.703071 -85.30387 -16.177296 -27.643185 46.725853 25.697775	Beta-D-GlcNAc-(1->3)-alpha-D-GlcN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[beta-D-GalAN-(1->7)-alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 12 lipopolysaccharide (LPS) core region. The 2-amino-2-deoxy-beta-D-galacturonic acid (beta-D-GalAN) residue may or may not be present.
145944442	3.9166996 5.7530575 0.3737964 -1.467142 -2.745167 -4.3946195 -6.579825 -2.656822 -2.0481768 1.903871 7.6569667 -5.1952324 1.6393988 12.462136 2.9448571 1.4585208 9.155064 1.0467293 -7.55018 8.742937 -3.5439658 -2.4285533 -3.8918042 -5.34782 -3.5633981 -1.2191982 -1.6353191 10.186124 -1.5164672 -2.9585419 1.2368829 -2.3531013 1.5601835 6.821787 5.983166 -0.0100496635 -0.9798748 6.646474 -0.4351295 -2.6720684 -2.8844414 2.9034019 4.046631 -4.8568416 2.9175096 -4.8587904 3.962018 -3.080777 1.1234528 3.729915 6.7564945 -5.9304204 3.3602338 3.4108763 0.09338502 1.7630177 -3.3356788 -1.1366006 -5.8199654 -0.14712831 -0.9023982 -0.9619584 -5.3041344 11.128325 -0.45574212 -2.251087 -1.4660381 0.43715534 1.8452272 -0.3122642 -2.296858 1.62807 -2.608822 -1.742822 2.2181084 -3.1941707 -6.5644207 11.977967 6.848422 8.602408 -0.66459614 -3.7993917 -0.5395402 6.4407845 0.18838048 -5.334858 -0.08185059 -5.472512 11.670072 -3.9586055 1.6526152 -0.8116121 -1.3101397 1.4463707 -1.1894227 6.3506145 -1.7049848 -0.0887049 -2.7311697 -2.3586202 0.32675812 -8.146339 -8.411324 -2.3405159 5.229712 4.643507 -0.1320684 -9.798813 -2.8879898 7.7505364 -3.1861732 -2.7347667 -1.8732889 0.11375646 10.790966 -4.9560633 1.7905601 0.7174081 5.661179 4.7229233 3.4153736 1.4111345 -6.647529 -0.8478376 11.483064 -12.718124 9.642938 3.8559842 0.39885178 6.697419 5.135064 -0.50401944 -12.781026 5.198463 10.540004 4.6212397 2.4691408 -0.12375921 5.141351 8.472306 -5.080595 -0.41214243 -0.088963866 3.0367637 6.6603527 -3.3470342 -3.7245502 4.476815 -3.8300903 4.1559143 0.9436177 1.7521905 -13.4617405 0.70219785 0.10371054 -0.5628788 5.883197 2.0464108 5.210919 -6.5825515 -6.6865053 0.44580558 -5.694555 -3.7941673 0.7629347 -4.7889514 9.952221 6.9638453 -6.5974865 -0.87960273 -0.91945064 3.423894 3.2840662 -0.7329332 0.84066427 -1.3061568 2.2830641 5.525275 -2.6900012 1.803963 2.644776 2.284958 -5.1805696 -1.0582333 6.2688165 -5.077813 -7.312068 3.0753162 0.8060334 2.1947234 7.26448 2.4547584 1.611551 -3.3790927 -2.8494194 0.59286696 6.755868 -2.547823 0.97891957 1.7663243 5.203963 -3.0060942 4.4019327 3.9230824 3.9630063 3.5231645 1.1315268 0.3847045 2.4920337 6.38037 -1.9842654 2.9763887 0.23019545 -3.1065857 7.088872 1.9823252 -0.11963432 -1.0761379 -1.5467409 0.33087227 5.752928 -8.381841 -3.8152175 -2.0331435 -7.9203506 -4.2130756 1.8196983 -3.3074572 1.9852775 -0.70864344 3.8699362 3.8114595 3.4704335 -2.3006866 0.5929594 2.5433125 0.5073604 2.0867722 -2.2252731 -2.2869356 1.8684902 -6.057345 -3.52419 0.5122198 -4.960881 -4.3197527 3.3131096 2.816133 -3.6888034 -0.28323293 2.7461472 2.9991581 4.360736 -0.4166422 -0.14241576 2.4032257 2.5407898 -7.2842083 0.9045292 -4.4054375 -3.8975534 -1.245621 -7.841615 0.42801523 -8.770441 -1.840338 -2.6692517 -1.944297 5.2554617 2.4830647 1.3556442 -4.6264615 -0.39131373 9.279369 9.36634 -5.120142 1.9848096 2.4957802 -1.6362958 -5.4923077 -11.369514 -7.535053 -8.766631 5.693532 3.7933211 -6.216123 0.57094336 -1.611798 6.7573776 -0.7500142 2.4288716 -0.40568292 13.670229 -3.2697554 1.4985415 -6.378489 0.42660582 -4.055894 1.3960629 6.8265605	(-)-voacangine(1+) is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-voacangine. The major species at pH 7.3. It is a conjugate acid of a (-)-voacangine.
94140	7.1292953 21.59671 4.9207463 -10.000526 9.024113 -26.040424 -3.7269387 18.768883 2.3230085 14.4404125 17.074825 -18.866196 -0.51825565 6.204935 4.253625 -10.417356 5.8670144 3.0049305 -37.34746 12.855801 -22.311394 -19.08555 -18.250483 -24.139032 -16.82521 12.332573 4.046167 21.66495 -10.66457 -16.277697 0.81658924 -2.7395253 3.6634543 18.975365 22.093077 10.818249 0.030478768 27.82032 -1.1408222 7.67309 -13.982496 -5.276046 -5.2258196 -8.925755 -25.168291 -0.69627845 5.1350117 2.4135313 -2.2062194 13.956993 23.683697 1.947923 15.296346 14.648902 20.766222 -10.114352 3.7913685 -2.0784376 -7.268072 -14.736709 2.9040215 -19.091307 11.83625 24.42807 -0.2803506 -0.9622518 4.13596 0.77353334 7.026693 2.8128006 -0.11531581 5.469346 -22.872168 13.437898 -1.5220407 2.9740183 -17.199678 12.674691 5.816683 6.5069513 -12.480776 -10.489061 -0.370068 13.38898 3.1244671 -2.4571457 14.688103 8.166764 23.273872 -14.188982 -2.4774456 3.2776902 11.204583 2.7344456 -5.0259423 -1.7622199 15.253537 -2.8458016 10.042477 8.786059 13.454793 12.38166 -14.61438 -1.6203588 -6.9256926 1.7402724 3.4452794 1.5015708 9.939509 27.504305 -20.115833 0.8454016 -16.3176 -3.624308 14.297332 -3.6852632 -3.253085 4.2046347 16.729101 19.359411 24.173508 1.8509175 -30.153582 -0.84418476 13.110481 -29.934515 31.686314 20.52968 -2.271578 24.011744 20.262482 -4.194174 -19.56514 21.62929 30.482912 -1.4030745 11.45085 2.6875 34.607906 15.269511 -6.2456975 -4.178492 4.943638 19.303576 33.822063 -31.604313 -10.850782 32.892143 -28.921932 5.3372884 18.671057 0.16360246 -26.980225 6.2074 -12.085652 8.562221 23.51516 27.32375 32.898064 -11.947001 -19.726648 2.2177186 -26.380516 -14.222278 13.561543 -9.473321 33.1897 17.947403 -17.894283 2.6379793 9.565831 17.010765 11.002588 -5.9721165 -0.23993565 -6.7807455 32.707767 11.9328985 -10.991953 -12.576866 2.314282 -1.7283123 -9.2021055 -0.8606403 20.419067 5.048151 -2.9324436 -4.2244883 6.2475543 4.470674 16.667858 19.291576 0.8651617 -5.175783 -5.5552707 8.5345545 2.4016824 1.561215 1.1539755 -0.9097003 -12.72194 -11.284971 14.448557 17.860622 3.8141165 -2.666888 2.8311272 -3.2629905 11.204148 13.174759 1.3249416 3.9947085 4.3830414 -3.0223475 1.4884624 11.277162 -11.183251 7.5332346 18.114058 -4.0650306 -6.149556 -5.136418 -11.384965 11.117526 -28.123425 -8.552149 -9.094506 1.6376637 -2.9744775 3.3117654 -0.9584227 13.205108 -11.168659 -7.961646 -1.0001135 2.6508908 24.990906 -2.9582076 -5.826619 -3.4689174 5.049344 -2.4766898 0.9725094 -6.451603 13.784444 0.32946026 3.8597538 -11.071118 -6.327622 3.654758 17.640276 6.6205263 4.0742826 2.2029712 -1.615481 6.2880626 7.772521 -25.541798 -10.54814 -6.0386114 -2.591449 -12.915113 -4.9510903 -5.536102 10.184019 -4.413896 8.721174 -2.8784647 13.731666 -8.293555 -4.1635146 2.914374 13.701752 -0.8595845 21.163893 13.186531 -6.877562 -16.137114 5.1585526 -1.0704256 -1.910473 -7.663605 -9.954349 -1.4682121 17.662666 -7.150435 1.2057995 -6.596181 13.134199 -1.3679413 19.373161 -2.6810439 18.3547 -5.0778494 5.036651 -21.995584 2.2645743 7.666658 9.6279335 10.859935	Stearoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of stearic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an octadecanoic acid. It is a conjugate acid of a stearoyl-CoA(4-).
102571755	-1.8561074 7.2826343 -4.0625634 -10.235144 3.4384117 -13.413272 -7.710011 7.7246966 -9.626263 5.8593197 6.5994387 -12.826191 2.58943 -4.221118 0.056420967 -7.57876 1.5093503 -0.78436375 -14.556356 6.4475746 -9.630813 -5.694891 -2.6462033 -12.27485 -0.1527566 3.5379555 3.0732455 7.565753 -8.10236 -12.23359 -2.2077334 -3.5459728 2.8598242 8.92805 1.31727 6.3683825 -1.9909394 7.7663426 1.9486916 10.902842 -6.804317 1.5156316 -1.2486765 -2.5407436 -12.624541 -2.065208 3.4233158 -0.958653 -6.4222693 7.5612955 8.628285 3.162343 3.126584 6.064372 3.2931848 -2.6465087 0.28003603 -2.4821208 -4.496971 -3.5725443 0.8649124 -4.0744543 7.173401 4.466412 -5.5438476 6.41394 4.373099 3.0249012 -1.8592257 3.6472335 3.8228164 7.3572865 -10.319229 2.7492712 -6.334767 -1.4597957 -5.8850155 1.5724274 4.786717 12.134013 -7.3760157 -8.623982 -5.630322 7.117483 3.5518973 -4.598058 0.6890503 3.9390123 10.166851 -1.500922 -2.3239253 -1.8639611 -2.9870298 6.8750467 0.19205743 0.6095358 0.5537429 -4.486055 -7.051785 4.085545 1.0645617 2.1240778 -7.384064 -4.940586 1.6714033 -2.8778715 -0.4631976 -4.534285 0.40323687 7.1973443 -9.24342 -3.3694074 -9.416966 0.90414023 6.7108736 -5.4841022 5.9068685 4.478744 1.1735746 10.292238 3.9546208 -3.13394 -7.508182 -1.6655494 7.9177766 -9.924609 10.999831 14.871706 0.34541708 3.595675 14.334652 0.10711766 -7.2421336 7.2182636 8.123237 -2.6774836 -5.7054315 -4.0653815 13.080725 2.3567631 -2.0186565 -4.0332737 3.7905045 8.4156275 15.496057 -13.3399105 -4.4046774 8.334996 -12.467004 1.3932192 10.806938 -4.486694 -9.032751 3.327923 -2.5265405 0.44222543 9.432263 5.3565383 8.460034 -7.8684855 -10.836952 -1.7917243 -6.250524 -7.333193 8.173123 -8.630811 16.550407 6.206868 -6.688367 -2.8589811 -3.9140167 2.3874297 5.8639264 0.7960381 3.6397421 -6.449504 14.642518 7.3778415 -15.118433 -13.339253 12.360563 -2.815864 -8.916012 1.6692791 9.776541 6.2444706 -7.724476 0.25704426 2.6484368 6.824081 14.969772 5.3028493 0.9269269 -5.048928 -9.695864 0.87548405 6.2492476 4.6237364 2.2653983 -3.964419 -6.512384 -12.728534 3.2607176 6.5774374 -1.021479 -2.4746344 5.447293 3.1807427 9.295243 6.85703 -0.60209364 7.826088 2.5524147 -2.386607 7.168585 3.9616115 -9.614869 0.77158874 4.625329 -1.063853 2.1773543 -1.6961366 -9.747143 1.524354 -15.151774 4.130885 0.7081435 -0.7522731 -7.890461 3.328786 -1.1477776 7.5346365 -8.125512 -6.069414 -0.30314827 4.88952 4.615263 -0.32259303 1.8597558 -1.4400567 5.014129 -2.276186 -3.0697098 -0.6495022 0.21916306 -5.762452 3.5035675 -1.879856 -5.96146 6.876582 10.321803 5.603259 1.0905707 3.8336325 -6.189853 3.4134312 10.896568 -7.6448846 1.8039315 -6.720627 1.3124405 -9.58879 -4.3931813 1.5189676 -0.81159204 0.28678155 1.2394593 6.641906 7.137923 -0.9579709 -4.645732 -0.062032744 6.575345 9.405862 10.911239 -3.3942518 -0.356321 4.6224627 -0.31884313 -0.514268 -10.106595 -6.971866 -1.6318238 4.0677657 9.4696455 -2.87732 4.803421 -0.3211887 6.4010634 -3.8939705 11.755917 -2.9041097 8.546577 -2.8051283 0.8701727 -10.34343 4.6293964 2.248384 6.394275 7.537915	L-glutamylglycyl-L-arginine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the C-terminal carboxy group of L-glutamylglycyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a tripeptide.
449178	-0.29871827 2.2871068 -0.6541851 -3.5471292 0.3443826 -3.9511979 0.16937003 2.9954352 -1.9693751 0.9514803 1.8502566 -4.3037686 0.4943864 -2.0526993 -1.0808209 -2.397517 -0.43168768 -0.5178245 -4.8281403 3.0701184 -3.3687172 -4.1676483 -1.6429394 -3.9674454 -0.8140507 2.0541449 2.0027053 0.81551015 -2.2422535 -4.0705423 -0.5709313 -1.5832046 1.444155 3.6402442 1.7619362 2.852479 -0.8147447 3.1661172 1.0755916 4.568347 -1.7211623 -0.2152901 -1.0421141 -0.21282175 -4.4230313 1.3569452 -0.6347375 1.2975901 -2.2481816 2.933851 2.3014445 1.1169701 0.42111334 1.984076 2.1550055 0.033999443 0.8772781 0.3695564 -0.119705886 -1.5564715 -0.4563871 -2.4786067 3.701924 2.814239 -2.7747045 2.4360826 1.8000768 1.2560838 -0.31419343 0.9514502 1.3851812 2.449371 -3.5926588 0.52701837 -2.4848187 -0.8702986 -2.1655755 0.24735683 0.3461292 2.9950156 -3.616433 -2.613756 -1.3045672 2.5827951 2.2198853 -2.2083664 -0.7138746 2.3275537 2.4346972 0.2084834 -0.60279393 0.7438821 -0.36860955 3.1305442 -0.15170038 0.72297215 0.9177412 -1.1264257 -1.9002008 0.6267202 1.7863636 1.4860439 -1.975229 -1.8644606 -0.8589411 -0.9816316 -1.3419282 -0.010824487 -0.47915465 1.6534199 -2.4250212 -1.0870935 -2.9816992 0.2933732 0.11680623 -1.2486758 1.342067 2.4001374 0.89805996 3.311677 1.2002239 -0.024036989 -2.8609238 -1.0151113 0.7390734 -1.897649 4.2581434 4.1288733 -1.2358837 0.4282336 3.94178 0.47699046 -2.2073925 2.7060597 2.972763 -0.76035523 -1.2385716 -0.5947523 6.871607 -0.05905547 -0.38630468 0.045780078 1.1273799 3.154528 5.1650453 -5.1693354 -1.9246023 3.1682215 -2.3494983 1.0027875 1.6373643 -0.6909453 -2.9992447 1.1084611 -0.3604148 0.8387791 4.2472486 2.3667104 3.4055085 -1.3535506 -4.5191913 0.29966706 -1.5361843 -2.1926804 1.5163794 -3.3143725 5.4034834 2.4708378 -2.2138553 -0.019167192 -0.48780456 2.1397734 1.6295654 0.18930826 -0.117249124 -0.92565507 6.4475837 3.1915202 -4.2623415 -5.0355463 2.8679845 -1.8492148 -3.7625687 1.2600423 3.4626904 2.3161647 -1.8448243 -0.48861533 1.2186521 2.0033894 4.078421 3.5637803 1.1831292 -2.395424 -1.8406755 0.9661418 1.0158706 1.5593389 0.96201 -1.6949846 -3.3496232 -1.1831888 1.2656288 1.8493671 -0.6171016 -1.416066 1.709128 1.1449289 2.371884 2.0351098 0.5480391 1.1361921 0.18263927 -0.21766454 2.1156487 0.66668564 -3.7263048 -0.51160055 2.568382 -0.2365456 -0.8262052 2.579164 -2.6971006 2.149911 -5.10925 0.7725001 -1.7364038 1.7106808 -2.9391878 2.0040398 -0.21367638 2.1939077 -3.8294597 -2.0519419 0.81855065 1.0315182 1.9193902 -0.29672807 -0.86035615 -0.74084926 0.89788145 0.25048888 0.039685722 -0.3794953 0.9654327 -1.8823373 -0.44314855 -1.245392 -1.8901923 1.5183091 3.2511566 1.5288388 -0.68097675 1.5267899 -1.7564068 -0.07473129 3.659961 -2.964587 0.62637043 -0.30055052 0.030617103 -3.7079122 -0.3116932 -0.24478576 1.4505179 0.37732035 2.843895 1.3768736 3.2700386 -1.8568559 -1.4441267 0.45075443 2.4962583 2.501568 2.878052 0.29580885 -0.810266 -0.26853818 -0.34377116 -0.9245325 -3.094218 -0.20588064 0.72986716 0.15739794 3.5723698 -1.0715302 1.0188373 0.5876014 2.4202754 -0.3971606 5.4960766 -1.8009603 2.3535075 -1.370108 -0.78623796 -3.7735085 0.978965 0.663457 3.2256098 1.6439042	Glutamine hydroxamate is a hydroxamic acid that is L-glutamine hydroxylated at N-5. It is a glutamic acid derivative and a hydroxamic acid. It derives from a L-glutamic acid. It is a tautomer of a glutamine hydroxamate zwitterion.
5459975	0.7117883 2.0138216 0.45800737 -1.53293 -0.45659247 -3.4046009 -0.6185535 2.568063 -1.3343035 1.9814686 0.86507976 -2.2171295 -0.2711985 -2.421479 -2.0086195 -1.7521145 -0.22420222 0.41627985 -2.8955643 0.65205556 -2.192677 -3.286491 -2.0635052 -3.3981814 -0.7667006 1.9714315 1.0971442 2.073793 -1.5864199 -2.8922932 -1.4073422 -2.530931 0.7745171 2.0303428 1.108379 1.4578986 -1.3163295 2.9336247 0.42224252 4.6809974 -1.5003772 -0.63961124 0.24072625 0.14793651 -3.3622015 1.1117611 -0.6852999 1.3497831 -1.7164327 1.0973448 2.3017855 0.5149571 1.3931674 2.3041143 1.8034344 -0.3783303 1.6153028 -1.2403682 -0.08192998 -1.3224107 -0.05719632 -1.1680882 1.573344 1.2418606 -1.2634614 1.2679479 1.5620186 0.6265665 0.98483104 0.39682442 1.5974209 2.3404338 -3.366983 -0.23347616 -1.7194045 -1.5995337 -2.0339227 -0.028348431 0.5595299 1.594911 -2.758548 -3.005182 -0.93715143 1.7415003 1.6623666 -1.0329831 -0.056840844 2.3804169 1.7125884 -0.10748456 -0.4019829 1.9330755 -0.22215897 1.9529109 -1.7323222 0.23976284 1.315267 -1.3225151 -0.67217577 0.6388184 1.6743199 0.4009047 -1.5494294 -1.4678065 -1.657322 -0.7918328 -0.24357027 -1.0612303 1.0376467 2.6732373 -0.9897276 -0.22097832 -2.7795653 0.3468199 1.574272 -0.32163748 1.5185484 0.6483778 1.1554017 1.8753549 1.7963253 -0.51213336 -2.5277886 -0.72574717 -0.39633024 -2.3972678 3.1067832 3.225611 0.46845794 1.5853274 3.3554115 -0.90718883 -2.0470524 2.1754684 2.2013361 0.36033568 0.40926242 0.32423824 5.5049314 0.69637656 -0.2738716 -0.11074553 -0.20150505 3.18979 3.833096 -4.5113616 -1.5395311 3.7833385 -1.6654861 1.0530059 1.0577323 0.70992076 -1.9918103 -0.6721041 -0.4688693 1.5361805 4.6733074 2.0948052 3.376682 -0.4724152 -4.5169816 0.98089075 -1.5275779 -2.5826204 1.2449481 -2.9909673 3.5263162 2.2485387 -2.376004 1.2382243 0.49605486 1.6677775 1.0719465 -0.12287083 0.44570598 -0.9864235 3.856475 2.9506595 -2.048396 -4.3553267 2.377075 -0.61547077 -2.346655 -0.10926482 1.9788718 0.6665441 -1.8867643 0.6219686 1.0753284 1.6295195 3.3651671 3.8177695 0.7570336 -0.66740775 -2.834195 1.2029684 1.066705 2.1425388 0.7735681 -0.9189018 -3.9538312 -1.636886 1.4097219 2.6157258 -0.29110834 -1.536736 1.2707224 1.10092 1.4419315 1.7082595 -0.3101881 0.46886355 0.92485243 -1.3241177 2.1116655 -0.4180104 -3.1445825 -2.049262 1.9785057 0.2480299 0.43065014 2.065405 -2.2080603 2.1970513 -5.1210837 -0.17514142 -0.7785629 0.8362435 -2.1430614 0.917546 0.10990457 1.6054721 -2.9037108 -1.2655404 0.81265396 1.0294386 3.3259103 -1.047953 -0.4021156 -0.08938395 1.0305134 0.23148923 -0.29311615 0.14907116 1.5427423 -2.3338718 0.45547822 0.79372823 -0.95337677 0.8735573 3.1291246 0.8129868 -1.1927204 1.1414404 -0.49283117 -0.12934384 2.292713 -3.1161098 0.19739679 -1.7291281 1.1204238 -3.3272076 -0.09379216 -1.4073377 0.90239847 0.27757147 1.085203 -0.08811061 2.196471 -1.7361422 -1.9631112 1.6881555 2.8508847 2.1017601 1.6814635 1.0373404 -0.11666237 -1.8589535 -1.2819098 -0.27876076 -1.3744522 -0.5911142 -0.2807139 -2.0463824 2.3003569 -1.010329 0.8639474 0.4966293 0.8716036 0.08374724 4.8611608 0.01948132 1.8882633 -0.8039105 0.5787426 -2.843202 0.88003683 0.2352325 2.2754207 1.9341751	5-amino-2-oxopentanoate is a 2-oxo monocarboxylic acid anion. It derives from a valerate. It is a conjugate base of a 5-amino-2-oxopentanoic acid.
3036175	0.9966927 6.1143794 -1.5347186 -2.2194934 -0.5911816 -2.9536047 -6.7454376 1.9846989 -2.0605247 2.2155125 5.1611447 -3.8467145 1.1838163 5.8037486 1.8354156 -2.8128524 2.1116421 1.900574 -7.406872 2.2780445 -1.3958172 -1.9667091 -2.066923 -1.7653246 -2.493168 -0.93771255 -1.7767589 4.578605 -1.0519011 -3.7948954 0.37530476 -1.3205047 0.8151202 3.1714525 3.2275379 3.2748582 1.525722 2.4077213 1.0707387 -1.6504655 -0.7004258 0.39930424 0.40681177 -3.5333362 -0.5658064 -2.7930892 3.1185064 -2.4728131 -0.6845802 1.7069594 4.8724604 -0.0010587275 3.032277 2.4363565 0.24031141 -0.6182889 -2.0315325 -3.9865556 -2.3369024 0.24396212 0.2068207 -2.8497186 -1.8544582 3.3011475 1.0155872 1.7131549 1.5011383 1.0048938 0.48323017 1.2414911 0.08891386 -1.2088429 -0.949505 0.6184145 -0.7676754 -0.39493793 -3.8910208 6.968481 3.7935076 4.4238057 0.15429321 -2.0039356 3.4545999 2.2599764 -0.5473835 -0.413204 1.7444661 -0.9390994 6.4230833 -3.2730396 -1.8131026 -2.1105618 0.82896954 -1.2284936 -0.8828725 1.3965609 0.8868857 0.4975547 0.3392921 -0.6583942 -1.0829031 -4.0705566 -3.6877608 -2.3215504 1.5589074 1.6966408 1.9367384 -2.2809598 1.0260612 0.7062313 -1.8895043 -1.4588646 -3.8807182 -2.107432 3.5134163 -0.3631497 -1.3731164 -0.50896007 2.8200858 3.7149372 3.4383988 -0.95533067 -3.0655866 -1.829071 4.9454813 -6.628083 4.842643 3.1684725 0.2805521 2.77115 2.830106 -0.664435 -4.0022016 2.462859 6.095009 2.376107 0.38524842 -1.5272764 1.8928549 4.692239 -0.6458378 -0.8447826 -1.0180358 2.9055548 5.517319 -3.8637936 -0.9290529 3.238356 -4.5963435 -0.61846733 4.0737243 -1.1426628 -8.660724 0.8535032 -1.0903214 -1.2248528 2.6598895 1.7695316 1.5006275 -4.472259 -1.5695812 1.5264885 -2.381099 -2.5613213 4.4718246 -0.6894851 7.0111175 3.6640437 -2.7480502 -1.5197465 0.12843135 0.8430259 3.3940337 -1.2876024 0.24453124 -1.1549045 4.333568 0.6638718 -1.1574471 1.9825733 1.2570729 -0.6835588 -4.864613 -2.5499055 1.1630758 -0.12815416 -4.211748 2.8998199 0.6592267 -0.5563699 3.5865831 0.994426 -0.5300407 -0.4582523 -1.8265533 -1.5382829 3.3444917 -1.0306426 0.044887338 0.23347165 -0.8653244 -4.81668 -0.2562824 4.033051 0.42948616 0.9941275 -0.22088349 -2.7122197 3.283943 1.8384404 -0.7246326 3.8582127 3.3330793 -1.0950401 2.3516428 1.1810832 0.14802065 1.2807635 0.019530222 -0.71328676 0.99406856 -5.9189124 -2.849954 -0.9713875 -5.65379 0.063350305 4.428985 -3.881376 1.6020092 -2.655737 2.1065452 4.0265155 4.6157794 -2.8896966 0.12713322 0.14233303 0.52779937 0.77286553 -0.055396672 -2.6371932 0.25618902 -4.222467 -3.922419 0.15356816 0.41506153 -1.9907566 3.179738 0.107488625 -2.6804998 0.7152013 2.7754726 3.4260585 2.257235 -1.0597038 -0.47732496 -0.002961278 2.8411434 -2.4742458 -1.559413 -4.8203945 0.52580845 -2.2084439 -2.4962583 1.6932138 -3.1488388 -0.26361173 -1.6598275 0.16728038 0.9281893 3.70336 0.48545486 -1.4100245 1.7538723 3.8265214 5.588142 -0.646733 2.5271106 2.7012005 1.4258243 -1.1558143 -5.4817047 -3.1866064 -2.3035817 5.545779 4.0131674 -0.90027845 0.35109872 -1.8610895 4.20677 0.5268267 0.6952895 2.5382912 4.847384 -1.676545 3.5366988 -3.400792 1.6736124 0.10031189 -1.1417826 3.7756982	4-(ethoxymethylene)-2-(2-furyl)oxazol-5-one is a 1,3-oxazole compound having a 2-furyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a gamma-lactone and a member of 1,3-oxazoles.
146014747	-8.903736 21.332747 5.8286943 -12.363515 7.417817 -39.58396 4.6624575 4.542913 19.025986 16.028038 3.4987 -14.659782 -20.868229 3.4789605 6.833979 -15.201245 11.26224 -15.280096 -60.71771 28.200567 -23.099289 -43.998234 -32.08995 -30.084734 -24.989233 15.204281 12.999533 28.939333 -7.54307 -23.63277 4.2159157 -9.785018 6.7034163 33.759212 44.603558 7.964143 -17.216156 46.422005 -2.5976243 5.3870215 -26.159859 4.6983643 -4.5333614 -0.74031776 -24.11193 -2.792641 -0.49282354 18.840902 -5.27435 56.939415 26.523878 -8.461019 31.337725 9.526705 39.299446 -8.206003 -3.866036 21.62302 -8.088046 -14.262335 10.636862 -22.003798 11.056071 24.125093 -12.970521 2.4860106 17.60638 2.061018 4.1556287 -13.139493 3.1098447 18.18339 -37.056873 11.071806 -6.8966556 -15.081672 -50.62539 32.44617 3.840579 10.144548 -36.105488 -25.940973 -15.464207 11.534289 17.810736 -9.6308565 20.899239 16.216127 47.757828 -12.69957 -8.426614 8.276676 3.9996083 17.644331 -13.781439 -9.833698 24.10515 -3.9302685 5.550444 1.2723887 31.241732 0.6114603 -38.324734 -9.616912 13.510949 9.358457 -2.8382788 -7.741872 3.948707 41.923416 -34.312935 14.162691 -14.187358 0.75752956 40.209908 -22.81575 -7.9167175 15.155507 20.401562 37.1269 33.49691 7.0973268 -38.721333 -10.613531 28.240885 -72.87 64.87309 29.57107 -25.134449 38.40089 23.217466 -2.3467226 -41.384846 58.763664 60.449352 11.084874 9.883923 -5.272481 63.167503 38.56211 -26.507893 0.050038278 7.2181435 22.699873 66.39358 -42.115074 -21.879202 61.11226 -44.363125 7.538309 23.367195 15.105629 -25.251457 12.161966 -7.9368553 13.968694 57.45814 40.075977 68.139366 -19.172249 -62.147842 -2.8750007 -41.076233 -9.622654 28.773855 -12.613348 71.33683 31.097298 -41.568035 10.490266 25.58819 35.23659 24.458477 -9.877357 -9.310784 -10.589757 56.37817 46.78896 -24.601713 -24.888426 -19.397863 5.582816 -29.726088 0.62447375 11.848797 -0.48109758 2.7827923 -10.215882 15.222382 5.6047826 27.14881 29.042498 6.0641937 14.585345 -3.1683173 13.703919 6.2811623 12.704758 9.405065 8.274174 -16.087294 -11.958264 18.388475 44.130146 12.859282 -9.080552 -3.97553 2.6742823 -7.571435 22.512638 -1.7143526 -12.936698 -9.470414 -22.802925 -5.4791718 26.36305 -17.524214 -0.18448001 16.361444 -7.224576 1.5452073 11.174285 -14.570752 24.830202 -35.96448 -21.91003 -24.556114 12.461191 1.3049407 17.500845 -4.026326 8.781404 -6.1322775 -9.787945 -2.1292698 9.685542 37.192383 -0.56002927 -36.314144 -12.7234335 10.006004 -0.102767855 3.5478802 -16.769321 23.076117 0.7860563 12.920578 -19.21677 -10.463029 5.419956 21.034908 10.075206 -6.9709244 12.577902 5.8477254 16.528654 13.750962 -47.92359 -15.071768 -2.2023258 -9.672176 -27.954649 -0.19091538 -12.316814 19.10625 -12.386331 15.165092 17.675762 32.935497 -16.04297 -5.4044337 0.5707948 16.243345 6.298895 45.608273 39.889965 -11.976768 -29.103184 19.948057 13.387018 -8.183099 -8.513307 1.3079368 -3.7562435 39.413094 -22.052763 -9.866859 -5.6369457 38.62931 9.079155 23.852873 -16.59883 51.586555 -4.3911986 23.073536 -51.21767 -3.4655535 -4.1611547 26.79811 17.857897	N-(3-{[alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a pentasaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a pentasaccharide derivative.
72193659	-5.1052146 8.353266 2.1818156 -2.4818969 0.43746313 -23.628616 -4.76642 1.6997061 9.9851885 4.2999654 7.4952965 -14.122171 -7.6964655 20.169872 12.256075 -2.4049609 10.478015 -5.839081 -32.014282 14.607218 -7.804994 -16.106949 -6.406408 -9.685129 -5.167207 1.6834466 -0.13807163 13.097998 -1.5061637 -5.7527847 2.0698457 -2.3252106 8.31706 11.440682 14.753673 3.468532 -3.2192497 9.265533 3.8120546 -2.9588082 -10.311907 3.6139336 -4.177822 -6.9798474 1.4047658 -2.7239177 8.452418 0.22461277 2.4097133 24.558659 11.725671 -3.3458552 10.687831 4.554833 9.965985 3.047898 -10.71733 2.0835009 -6.7858167 -3.4003778 -1.102843 -9.433857 -2.5576823 6.004 -3.971644 -2.9388354 4.407531 6.9039497 -2.5145254 -1.3699255 4.705832 1.3334233 -6.5069633 4.8899803 -2.2568104 -9.5510645 -19.99283 21.473557 7.3069115 9.029722 -4.8175097 -10.978072 -3.5094602 1.4815807 5.026571 -2.06538 6.264258 -1.3052417 16.32732 -7.5621033 -1.753354 -8.155111 -0.9084975 0.5393796 2.501372 -2.694948 8.018671 4.2465396 -4.220486 -2.7324495 6.6463313 -9.0190525 -18.563715 -2.126947 13.441668 5.6787386 -0.067386255 -2.4088638 4.64656 0.30014563 -10.773717 3.9539776 1.992198 -2.662729 19.95975 -11.875946 -3.2411146 0.93199027 11.373769 13.526337 13.012404 3.0714695 -14.988895 -5.7674956 12.189389 -21.722837 16.65582 11.505534 -16.490059 8.03895 1.98528 5.032822 -16.321402 11.685847 28.153637 10.275496 2.8891597 -6.3945794 14.501798 18.958067 -10.432598 -3.001292 1.7282052 8.574514 27.905731 -10.869095 -7.621319 12.334525 -16.901808 2.4935892 17.10805 -0.3191999 -23.205744 5.840195 -5.5915556 8.480238 20.678995 8.475313 13.568126 -12.043321 -16.77441 2.1266725 -7.248848 -4.2494245 15.731521 -5.9638314 33.886257 10.714092 -9.630636 -5.3080235 5.727276 11.456392 12.949514 -5.5873218 -0.24981706 0.49843028 13.507854 9.893184 -5.9746933 3.888696 -4.326637 -1.0312289 -17.191622 -4.191008 4.6729617 -6.4739456 -2.3381236 -3.1641977 2.6433232 0.85178405 9.425728 2.8882613 1.846273 6.234293 -7.7570605 5.9301343 4.421404 -2.2017002 -0.6661071 -0.5018751 4.0105615 -9.099545 6.3322864 13.376879 3.303538 -1.7101588 -4.2435384 -1.8626978 4.866813 9.04053 -0.84313583 5.151761 -6.3137283 -3.5661047 -0.6972972 7.764377 -2.0856674 7.300888 2.566815 -9.867298 0.53354573 -11.695252 -5.185567 5.168932 -8.708394 -10.362745 0.7553186 -2.596285 6.1332073 -3.4018285 5.873454 11.629776 5.348885 0.1337166 -7.113958 0.04598555 6.7779193 1.2590979 -10.7914715 -7.6582427 -2.741712 -9.936455 -7.5497937 -1.4896578 9.616442 0.5775101 4.5593867 -6.143113 -4.4896727 -0.043310173 3.462908 9.163045 -0.3024376 5.629096 2.417926 6.1623373 2.5278609 -18.491415 -4.3221498 -3.9419804 -6.395572 -10.36771 -2.6464865 5.3059945 -6.861907 -3.0233169 4.3642244 4.357796 7.7073946 5.6125727 5.3834753 -3.0304697 -0.076148644 11.492517 22.168293 9.789375 5.0722675 0.6590061 8.475637 3.2961962 -9.002241 -9.764577 -5.070036 6.529576 14.288135 -12.033618 -1.632295 -4.1958523 17.484556 5.0877094 2.1939714 -3.2122927 21.140278 -3.105342 6.757593 -14.676135 1.1621478 -6.2236114 8.775626 7.661816	2''-O-beta-D-glucosylisoscoparin is a trihydroxyflavone that is isoscoparin glycosylated at position 2'' on the glucosyl ring by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a disaccharide derivative, a trihydroxyflavone and a monomethoxyflavone. It derives from an isoscoparin.
11814278	2.9575498 9.887128 -0.6391518 -6.5234866 -9.395417 -14.975288 -9.5350485 0.08842129 2.9233165 11.655294 8.238979 -3.6693819 0.0071954727 7.8155103 4.760069 -2.434447 14.164206 -2.4533083 -18.768368 6.001239 -2.0487933 -17.232735 -9.7527895 -3.342406 -8.150934 -3.7224317 0.40031278 16.103056 -0.23283418 -11.774259 0.8986817 -6.544308 -2.8225627 8.220261 13.19434 0.5156648 -1.2825899 13.450572 -0.16411188 0.87544185 -7.161704 11.338495 10.955247 -8.952941 -3.453928 -7.647822 0.68587476 0.67714787 -3.1276088 10.16888 15.337792 -7.8261905 8.3954935 2.1898603 8.042951 6.171902 -6.777551 4.133121 -5.761091 0.04707127 8.533752 -8.122493 -3.6285744 20.617613 -7.8884635 3.3743076 6.0347924 2.2851617 5.27705 -1.4132689 -4.957779 7.585369 -15.79597 2.8339794 1.6783221 -1.8818384 -14.2623205 12.482989 3.9919512 12.228434 -8.245824 -2.6373432 0.42381728 11.463168 0.83592236 -10.016111 6.2354493 -4.336206 16.205294 -3.737728 0.9000271 0.16678597 -1.8070922 6.1823964 -5.855988 2.5966735 6.2509804 1.7195246 -5.593311 -7.5487514 5.1433315 -9.801959 -13.182993 -3.0645967 6.357739 5.031712 -2.5611308 -15.700001 -3.1959689 10.626538 -4.511515 -0.51239765 -3.558941 -2.5341752 14.63367 -6.28189 2.3512747 5.9276567 8.6695175 9.04399 1.5458406 0.940049 -3.7518196 -2.826021 11.703696 -20.77585 16.636328 9.393315 -2.9218097 11.459256 6.6694083 4.234214 -19.154202 12.941541 19.836664 6.985019 -0.17860028 -0.28991142 16.103409 14.046703 -4.6405287 -1.9590365 -5.44688 3.3678029 12.587641 -17.915907 -6.060915 7.079068 -11.524988 0.54834485 0.8840128 -0.18978542 -17.613985 5.7078238 5.227888 1.5129983 10.413403 7.8053713 14.83722 -10.50146 -15.24911 2.3677459 -4.8359046 -7.424434 -3.6904716 -3.0247667 23.266603 12.457752 -20.328585 -1.3506715 5.5285144 13.240346 4.489808 6.3592515 -4.075884 -5.2218904 9.502924 13.126143 -6.9448028 -3.3100386 0.38608763 1.7063184 -16.061302 -0.49150372 5.152788 -1.8660438 -16.164679 5.8008714 1.7748771 1.8388275 12.455916 6.8309846 2.9481912 -2.3936539 4.6826572 -3.1483314 16.100954 2.1162739 2.8384058 6.6269445 -2.559782 -5.197517 4.589961 14.532849 3.9317617 1.4048343 10.420792 0.97149056 8.946208 10.996917 0.17071958 -0.27101967 -2.4116557 -11.578497 3.8195846 4.792655 -3.7571423 -1.7144938 7.0654154 1.1777613 2.4375463 -1.8539063 -8.348608 4.5075383 -11.032566 -3.4021215 -4.038273 5.361325 2.6054325 6.0547748 6.8089013 8.298969 1.6900722 -5.7488 0.49061328 5.978465 3.9873905 -1.9940152 -11.230351 -9.950239 -2.620156 3.434623 -5.607502 1.6821647 -3.9075832 -8.182438 -1.0589448 1.005968 -8.906593 -6.0007234 5.8268347 4.040738 -5.0836926 1.6397674 1.5667402 6.597902 3.7137654 -6.126599 2.7802644 1.260473 -8.363257 -4.008167 -5.4983087 -4.4613094 -5.855365 -3.1304896 -1.1725585 0.5056076 6.6611238 -3.0582657 0.52789295 -6.014777 0.36399174 13.164098 10.485101 -3.7348218 -2.8373141 3.187818 -1.5002956 -1.5300419 -16.59485 -4.745477 -4.8796735 7.7192407 1.6286893 -7.045838 -2.8006783 -4.7674255 9.340712 3.9270358 10.272433 -2.9982975 19.879835 0.43751177 -3.0109673 -19.763334 3.8487582 -3.9842606 4.6470485 11.696411	Euphorbia diterpenoid 1 is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a butyrate ester, a tetracyclic diterpenoid, a benzoate ester, an acetate ester, a cyclic ether, a bridged compound and a lactol.
7690	-1.6247693 2.2632701 -0.7549665 -1.8743335 0.5775058 -4.0634727 -2.3888185 1.3862336 -2.2707882 1.0582116 2.6061668 -4.1777816 0.97032595 4.3000965 1.908431 -1.1984591 1.2245389 0.29584703 -4.7418613 2.8758798 -2.4348814 -1.5456289 0.25164872 -4.695519 0.24501555 -0.3214591 -0.48513538 4.206968 -1.9105333 -2.4288917 -0.3821415 -0.9461202 2.274384 2.2529712 -0.4150317 3.1552224 0.41118678 2.2147985 0.31877142 1.5602931 -1.8182071 2.1953998 1.0647664 -2.5202563 -1.4685671 -2.5407522 3.4631155 -1.9419463 -0.30136794 2.1948395 3.3202538 0.366544 2.102552 2.7401347 -0.36474514 -0.072565824 -1.1554979 -2.906183 -1.8601251 -0.5811604 -1.0958229 -1.2190869 -1.2282966 2.0823839 -0.8863047 0.23832437 -0.08928556 -0.5225087 0.38594368 1.5963404 0.5369742 1.2171153 -0.7816776 1.3515722 -0.92971027 -1.3381498 -2.971755 2.9983184 2.221901 3.3211837 0.48750943 -3.0520172 0.2524189 0.029840998 0.41148418 -1.0306467 -0.7496071 -0.3861994 3.665699 -1.4363624 -1.1142567 -1.9833131 0.6417782 0.9477466 1.3626409 0.5239109 0.61772114 -0.52770126 -2.5144067 -0.7404425 -0.76019394 -2.23905 -3.3455482 -2.3513763 1.2197552 1.3643712 -0.1659685 -3.4756095 0.79114884 2.147048 -1.64681 -2.0914798 -3.7145634 -1.6707 2.2898996 -1.5017505 3.2821617 1.1301272 0.24806242 1.9656227 0.87931883 -0.0652039 -2.5075207 -0.6872996 3.4254522 -3.826967 2.6005127 3.4737759 -0.5092397 0.61930794 3.043488 0.7597931 -3.59807 1.3109016 2.9739983 1.7995809 -1.1144432 -0.91794324 3.1686537 1.7974423 -1.6992536 0.2437207 -0.7720165 1.9364493 5.7449656 -4.9093504 -1.1895858 1.0646888 -2.9221191 2.1160786 4.401993 -2.6244452 -5.9091597 0.94555116 -1.1343697 1.1793637 2.9956632 1.0417393 2.5700197 -3.2845285 -3.2609162 -0.15880445 -1.5193228 -1.7345054 3.2818017 -2.3389227 6.343974 2.8056107 -2.3133025 -0.7306369 1.1219618 0.6387937 3.4874673 0.063093714 1.4293039 -1.7025999 3.6843593 0.8506394 -3.490182 -0.89826864 4.391652 -0.606992 -3.414089 -0.5222266 3.110151 0.3469418 -3.911278 0.94995654 -0.6848785 0.6289986 4.022006 -0.7245285 0.8992373 -1.5924834 -2.3207657 -0.23242491 1.9519315 0.44136566 0.57008016 -0.90800816 -1.4368142 -3.608088 0.6590818 1.854584 0.08857702 0.13611448 0.16607785 -0.08185458 3.1727777 2.2807162 -0.9630624 2.8218586 1.2211565 -0.6020046 3.2494304 0.55834895 -3.1019092 0.85233736 1.4664414 -1.790308 1.2770867 -3.1833982 -4.0756545 0.700061 -4.4021497 0.59711707 3.0995145 0.3810277 -0.95367944 -1.3367022 1.4264474 4.5503616 -0.5495609 -2.037017 -1.159225 0.5061568 -0.17937073 -0.04024303 -0.6984765 -0.26410547 0.34273356 -1.4428915 -1.0590433 0.24102332 -0.09784144 -2.579619 1.7220142 -0.26439 -2.5841177 0.49281716 1.1579275 2.3710973 0.92656845 -0.5441574 -2.165709 -0.25932646 2.2439554 -2.3014064 -0.21896887 -3.2922444 -0.74757886 -2.931456 -2.4928565 1.4302619 -3.2237298 -0.3350116 -0.6604598 -0.03126957 0.30896884 1.28026 0.12588708 -0.6292887 1.3678071 4.2750416 5.1061687 -1.8809872 0.8534819 2.1051066 -0.2249246 -0.3167917 -4.660616 -3.457535 -2.6103585 3.028222 2.4906974 -1.7915692 3.009224 -0.16298792 3.3944392 -0.699059 2.8745782 -0.15621097 4.2481346 -1.8286436 0.5622065 -2.6036904 0.5759472 -0.124457754 1.8177463 3.649692	4-methoxyphenylacetic acid is a monocarboxylic acid that is phenylacetic acid carrying a 4-methoxy substituent. It is used as an intermediate for pharmaceuticals and other organic synthesis. It has been found to inhibit the germination of cress and lettuce seeds. It has a role as a plant metabolite, a plant growth retardant and an Aspergillus metabolite. It is a monocarboxylic acid and a monomethoxybenzene.
17723	-1.5577399 2.4558456 0.18267298 0.21370977 -0.8993647 -5.281668 0.023262084 0.3858028 3.6226132 1.6168784 -0.21146816 -2.362649 -2.067211 3.045393 0.7448137 -0.6798352 2.3319335 -1.5245743 -7.5005045 2.935701 -1.4598103 -4.808821 -2.870863 -1.4856255 -2.5850897 0.5029321 0.9748953 2.807171 0.31953254 -1.6819317 1.1759468 -1.5891861 1.7798285 2.9330196 4.7294383 0.8034756 -1.2038373 1.9085337 0.02743423 0.1604699 -3.1603625 1.3843132 0.06486583 -0.13044608 -0.9294349 -0.9956573 0.61313295 1.763104 -0.14649014 5.579997 2.4322248 -0.61005825 3.2880697 0.6005269 2.8963735 0.21938199 -1.6921096 1.623151 -0.6456109 -0.5533898 1.0449793 -2.1193671 -0.39149064 1.5391191 -1.5134428 -0.22710837 2.1752589 2.8529673 -0.08682978 -2.026246 -0.12273193 1.0759833 -1.9729766 0.9745861 0.84448576 -2.1650386 -3.8363123 4.59241 0.15532747 0.9065055 -1.066147 -2.1662397 -0.17885965 0.35481185 1.1413243 -0.719517 2.9224343 0.09621005 3.3257928 -1.8606619 0.10412344 -0.19117273 -0.20098706 0.6262023 -0.8334894 -0.92614526 2.5595684 2.0501416 -0.4615668 -1.3675877 1.9831069 -0.75451505 -4.7099447 -0.14622267 2.981264 1.0277249 0.09981219 1.1034453 0.4794463 0.77481014 -2.4085855 0.9888827 1.032517 -1.6859474 4.709932 -2.7460248 -1.280386 0.63824624 2.9460711 2.864773 2.858868 0.1507191 -4.4360733 -1.7727379 1.9655093 -5.0433226 4.7965207 2.3746996 -3.1581845 2.908967 0.9058709 1.7846038 -3.3389812 3.5468292 7.0175276 1.807754 2.6665673 -0.3353945 4.2778025 4.4155273 -1.9204268 0.14020044 0.62431 1.6610357 6.324201 -1.9825177 -2.428664 4.306168 -3.9964857 -0.021894574 3.4969192 0.26955155 -5.1774445 1.5020009 -0.16414826 0.8033804 6.227086 1.9369408 4.607235 -1.9713657 -4.6503515 0.6289717 -2.6087348 -0.8611533 1.7466962 -0.834697 8.746775 2.3070803 -3.4880426 -1.4177032 1.639526 3.3430867 3.4912949 -1.0786982 -1.5384265 -0.5901532 3.1793473 3.5063791 -0.11421347 1.0781873 -2.7903998 0.10588038 -3.6276891 -0.34167996 0.2082116 -1.5009518 1.6671686 -1.4478384 1.4693897 -0.7147111 1.50381 1.613205 0.8311882 2.147773 -0.3154752 2.456075 1.2019905 0.047549188 0.34577784 1.0885917 -0.33274698 -1.6619439 1.3642075 4.4612117 1.0711946 0.35461763 -0.5831654 -0.8457152 0.76582825 2.2130997 1.4750307 -0.14005855 -1.0511595 -1.8080908 -1.5783408 2.1635494 -0.77519774 0.3444668 1.346744 -2.1925523 -0.4174596 -2.2319264 -1.2110137 3.1576633 -1.1448944 -3.1167967 -2.1471136 0.4060362 0.87611294 -0.04259097 0.8928629 0.71685386 1.8422184 1.1847099 -1.4333607 -0.58052486 2.8389578 -0.05458812 -2.9745898 -1.7063468 -2.1968317 -2.380163 -2.0190256 -0.14785944 2.7847295 0.40240943 0.2208032 -1.090899 -1.2742207 -1.2837152 2.4735072 1.8619019 -2.2243648 2.185273 1.3662367 2.06118 1.1437981 -4.166114 -2.1262405 0.8475285 -2.356604 -2.3318183 0.23951688 0.07009013 -0.73751575 -1.1876851 2.3044188 0.7642577 2.1471019 0.44110632 1.086508 -0.35539508 -0.029936388 0.7965544 4.349752 3.9207973 0.3674122 -1.0130845 1.7616339 1.6497072 -2.0738797 -1.0058864 0.048331354 1.45199 3.4969404 -3.1340067 -2.50492 -0.953414 4.4138293 1.6759034 0.51397765 -2.2515593 5.7392826 -0.2716513 0.9449219 -5.085061 1.0023552 -1.7908574 1.5681543 2.330053	D-arabinono-1,4-lactone is an arabinono-1,4-lactone. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a D-arabinonic acid. It is an enantiomer of a L-arabinono-1,4-lactone.
71768149	4.084708 9.923069 5.161865 -8.184445 1.7842431 -8.388533 -4.596857 6.0875993 -5.1382647 6.694459 12.418264 -7.598764 2.2422566 -1.1095663 -0.1856527 -5.3487167 1.3010639 7.1609406 -13.458711 2.063521 -6.6416607 -4.2753887 -2.2653604 -12.463219 -5.998347 6.9471555 0.51167756 12.212621 -7.1933994 -7.6274624 0.38118297 -7.2694464 -3.9826088 6.2337136 13.653862 7.1669984 -2.7935553 15.158466 -1.417713 5.1736894 -2.5562477 -10.669335 -2.7917418 -5.7218504 -12.016535 2.1653035 0.7748767 3.7741823 -3.035143 6.6194797 12.358424 3.4969263 9.153698 5.8996053 6.629275 -9.374051 0.4029835 -1.0508251 -3.0351584 -5.4926133 0.033623546 -11.443274 2.2994153 14.312246 4.404009 1.8099035 2.2709723 -2.8244607 7.501742 -4.638518 1.2349395 1.2460513 -7.147818 5.012948 -3.0887575 2.862502 -5.8080754 9.072834 3.1740859 3.8287728 -7.0233693 -2.1742308 0.6476111 7.5619535 1.5916897 -0.6737412 5.887746 5.320251 15.003324 -6.84149 2.219307 5.2410793 7.616594 -2.7363045 -3.8850212 -0.78334635 4.3761578 -0.45520967 6.192583 5.4333496 7.576943 5.8290496 -7.078981 -2.4223754 -10.3366165 3.588329 2.282332 -1.366271 5.6164327 11.249222 -7.335688 1.3122865 -11.178163 -1.8716128 4.266693 2.3557723 -6.302896 3.3455606 8.338714 9.174277 16.42086 2.2454178 -7.27338 -0.30700642 7.699854 -21.519398 13.068762 15.862104 -0.6851609 11.5932455 12.638133 -6.5343037 -6.5578227 6.6823454 11.157245 -2.6286108 6.002818 2.4501643 17.550295 4.045907 -6.0962954 0.044359446 1.3031957 6.4940577 14.449825 -18.037266 -2.6642609 16.271713 -11.719284 1.6579177 3.7681684 1.94647 -12.040212 0.78314734 -3.63764 4.813673 7.033905 13.899061 18.81237 -3.0567472 -13.495021 3.7317584 -7.2557654 -7.7218456 10.520797 -1.6668319 8.168544 10.195481 -9.323246 9.496021 6.5771055 11.326933 -0.29474574 0.11517291 -2.8030822 -1.5476546 17.974642 6.2708397 -8.668087 -12.311596 0.45476985 2.8572755 -5.675818 0.43881208 7.381283 3.7333915 -1.3091253 0.20316198 6.580313 8.1672535 3.578882 17.584845 -1.297323 -1.0080041 -1.7297006 3.3387313 4.385974 6.051086 4.105036 2.8952286 -8.496832 -0.6031878 5.666308 5.66396 4.5706816 -5.1102834 0.30781937 -1.2386122 2.142804 3.5099275 -5.859115 -0.9192586 4.3060603 -10.24465 -1.3989109 -1.292548 -3.956762 -2.334237 13.147749 -3.7067997 -4.6887965 8.1178055 -6.568446 6.521746 -19.685024 1.2975837 -7.9454713 -0.33639243 -6.2721963 6.522477 2.871987 4.7333217 -4.6227875 -6.3028874 3.287296 -0.040332563 15.430307 -1.8774889 -7.4212694 -1.6132468 0.59966004 -1.1470882 3.5902593 -5.3904037 5.264458 3.1725705 -0.9808552 -0.9143778 -4.026316 11.474914 8.217821 0.29885924 0.2800057 0.83444387 4.1608753 -3.7123208 7.691038 -10.936274 -6.970034 -4.18555 4.207653 -5.8809366 -0.0043064356 -5.478715 8.853036 -0.49045777 2.8915215 -4.2083087 9.718711 -4.701897 -5.664082 -0.9636301 2.840897 -0.3726465 5.096557 15.658692 -2.3796968 -7.438871 7.589643 -3.0376198 -2.9730043 -0.111974746 -7.2120647 -1.7523485 11.602059 3.8961344 1.916716 -5.4888644 8.000015 5.461535 9.218624 2.164939 7.6103287 -3.6277254 6.681111 -7.268742 0.9208523 1.1295959 3.8624473 5.933832	2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-linoleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a lysophosphatidylethanolamine zwitterion 18:2. It derives from a linoleic acid. It is a tautomer of a 2-linoleoyl-sn-glycero-3-phosphoethanolamine.
149048	3.1381154 2.9954603 -1.9758289 -2.6580179 -0.995573 -1.332307 -2.604461 2.7273345 -2.3404908 2.95754 1.8326833 -2.6611564 0.6997266 1.4775213 0.2962169 -1.2304411 3.4913883 -0.05812699 -1.7768037 3.9223168 -3.4359064 -2.9271965 -4.721023 -3.681653 -1.6780393 1.5013813 2.3700461 4.417823 -1.3123635 -3.443896 0.335429 -0.899358 0.6845732 4.000801 2.9859424 1.1844964 1.2560256 2.8908677 -0.36709753 3.4860444 -4.235357 1.7129582 4.1894283 0.74588716 -2.2515092 -0.2670329 1.8191112 -1.8169111 -2.9463348 2.0607524 3.90713 -0.0866954 0.72012883 1.8014942 1.2969997 1.2590957 1.3542565 1.360837 -0.8525608 -0.589061 2.5472937 -2.7876406 0.2614865 3.0939584 -1.3647381 1.3132141 0.6116647 1.6167445 0.40206444 0.27356458 1.225281 2.2560236 -1.8646727 -0.8817667 0.29981923 -1.6799403 -1.1043212 2.4535499 2.1982832 2.8108125 -3.5847006 -3.7584586 -0.8426429 4.124613 2.905953 -3.6095402 -0.8431848 -0.74802554 6.044127 -2.156241 -0.115752354 -0.00075129047 -1.1460946 3.615994 -1.1546743 1.7397507 -0.45266855 -2.7506204 -3.0468562 0.030659586 1.1076154 -2.9697835 -4.4276886 -1.6302418 1.4673384 -0.30895194 -3.088677 -2.3172736 -1.5939478 2.5665963 -2.0726333 0.035369582 -0.7045047 1.1243203 2.441355 -2.4566126 1.2331802 0.59826136 1.5318619 4.0990343 0.77570564 -0.03979594 -1.8342223 -1.1304122 2.6567233 -3.6017313 4.690901 2.590804 -0.69452506 3.6708453 3.886285 2.195354 -5.5656524 3.402047 5.0786033 0.7130758 0.88669974 0.40554923 5.6273613 3.1366997 -0.06537847 -1.3116016 0.67755675 3.8812938 1.5565231 -4.1796503 -2.3052187 3.744331 -2.180709 1.3788935 -0.116533056 -1.0843221 -2.4633222 0.81245685 0.003319487 -1.1549512 3.8607695 2.0724394 2.5063186 -1.94783 -4.737925 -0.46239984 -3.8037837 -2.4393582 -0.9853695 -4.143823 4.14516 1.8928468 -2.7070618 -1.23821 -1.9907025 -0.2727427 2.6844995 0.82041544 -0.16338176 -0.05926864 0.4633999 3.866949 -2.3476992 -0.8130599 3.3036027 -0.4387281 -2.83138 1.6643298 3.2334292 0.19712365 -1.4098184 0.31131682 -1.0168792 2.3127341 4.103143 2.3371344 2.6407638 -1.3872766 -3.1213589 0.9256179 2.7393541 0.4549801 0.9895222 0.20467341 -0.6398748 -2.154529 1.7749677 4.5760717 -0.5716588 0.7548289 2.6466215 0.8760778 1.2602769 4.3940005 1.1410589 0.102276385 -0.49394643 -1.2204727 3.499987 0.40547332 -3.0833552 -3.5386095 0.5905617 0.30272067 2.0257747 1.3721616 -3.0774996 0.3861214 -1.8537917 -1.2408874 -0.41608858 1.2626209 -2.5758953 0.7695541 -1.8999245 -0.91510534 -0.6896097 -1.9086869 1.3702142 2.9461677 1.4744716 0.39481485 0.41656595 -1.6389786 -0.15102716 -1.5663512 -3.1633193 0.80920446 -1.7945536 -2.2956812 1.9700778 1.2657495 -2.1959586 -0.7041749 4.27383 2.1904714 1.1751446 0.91348964 -1.7374218 1.8130314 4.4362726 -2.9860578 0.97205126 -2.8494558 -2.2323108 -1.5439447 -2.5232837 -0.44850245 -3.504669 -1.5514315 0.8298379 -0.046235472 2.9278998 0.35087118 -0.6470587 1.5189683 1.6772413 4.573183 2.2336233 -3.8699887 -1.9993976 -1.0114887 -2.793586 -1.7839868 -4.712759 -0.906168 -0.26490346 0.12751539 1.9011416 -3.593006 -1.1086311 -0.8525563 1.851383 -0.36917055 3.3630652 -1.6365463 3.2592108 0.84463596 -1.1528732 -5.4175 1.7639922 -1.345825 0.58933705 3.7621984	3,4,5,6-tetrahydrohippuric acid is an N-acylglycine in which the acyl group is specifed as cyclohex-1-en-1-ylcarbonyl. It has a role as a metabolite.
5280881	3.931474 7.7217917 -1.7714207 -5.2699494 -2.6249752 -5.114886 -5.442319 2.8815763 -5.3434486 4.44771 7.1248198 -7.663337 3.333176 5.8961973 0.6026421 -3.8645828 4.9975934 3.2272098 -10.371442 3.6231673 -3.9918761 -4.714363 -1.8463398 -9.480359 -3.9369662 3.7059922 3.0125864 11.409308 -5.090839 -5.2789793 -0.80954075 -3.154616 -0.35856155 5.9712963 8.971129 6.308107 -0.0015644468 7.0962033 -1.737272 4.1870403 -0.72462285 -4.8722577 1.010571 -2.9072573 -7.1015096 0.5996858 1.0904592 -0.36090356 -2.024634 3.2573588 5.9754405 3.1610882 4.302566 6.0605736 0.9661224 -2.2672222 -0.8717904 -0.76566815 0.44217187 -3.126899 -0.4458713 -7.305839 -1.11747 8.475356 1.9935132 1.265696 1.9848945 1.0102515 2.8734035 -3.7622945 3.6072457 0.7485872 -4.489258 0.31850716 -0.6276895 -0.14246136 -4.3518114 8.05042 5.3786573 4.02762 -4.1342106 -2.76816 1.3858376 6.968644 1.6838 -2.3091896 -0.926101 -0.4371995 10.982909 -6.7442656 1.2864814 1.4396678 4.274963 -1.597888 -0.89802694 2.1780558 -0.22154897 -0.39192873 -0.47762206 2.7030387 3.6444824 -2.6121905 -7.06233 -3.497398 -2.7140937 4.0890813 -2.0806837 0.39645094 1.5776832 5.2705617 -4.6240873 0.36323017 -8.1946945 -3.6948757 0.70645905 -0.99826956 -3.0566626 3.744534 5.0730476 9.503519 8.715874 1.4141476 -1.6089784 -0.44562218 6.009245 -12.398965 7.4704466 8.967844 -3.384086 6.20681 9.225207 -3.7611268 -6.357285 0.92367846 8.979825 -1.5503509 2.6892629 1.351587 11.318074 4.513674 -4.2207217 0.78444314 0.5639787 6.8435373 6.105009 -11.555289 -4.7038946 5.5220275 -5.749013 0.37570804 0.10122613 -2.7417178 -11.468331 3.1455395 -2.0714781 -0.6837506 3.3596084 7.237309 9.413046 -3.5080314 -8.457292 5.163209 -2.3476288 -5.568359 5.192491 -1.3728534 4.1583138 6.299994 -2.7138336 3.02542 -0.5266854 6.9137487 0.50170016 1.1727519 -3.1289682 0.7488072 8.707567 4.019403 -5.622077 -4.4837575 2.993453 -0.24864288 -7.0480194 -0.3029706 6.127079 1.5714928 -4.497385 0.6967863 2.7634184 5.732653 3.4521208 9.174833 1.5063255 -2.4506006 0.35746834 3.3754306 5.873723 2.5678577 3.6632516 0.77854735 -0.6556838 -1.3529127 2.7001524 2.491055 1.6896892 -1.8881714 1.2832901 -3.7689428 3.51993 -0.18689835 -0.98068726 3.2406807 4.8015976 -6.2300534 4.5505133 -2.164064 -1.6823206 -4.3053994 4.442257 -2.0881205 -1.3749216 3.6606798 -4.8642673 4.9337444 -12.313494 1.5008602 -2.4064116 0.47366625 -3.3585806 2.4585004 2.461224 1.0872638 0.56678915 -4.986765 1.9911188 -1.4347934 6.0393553 -1.9072405 -3.530911 -4.3963866 -3.0856202 -3.9890962 -0.8568095 -2.2741535 1.5425597 1.5582492 0.3627388 0.08527699 -3.466774 4.8450084 6.253651 1.8598567 -0.70429575 2.2844226 0.27449876 -3.5955093 9.256532 -3.7328708 -4.122168 -4.3728733 1.6359941 -5.6548448 -4.461991 -1.7235945 -0.993165 2.348894 4.6664414 -2.855585 5.536492 -1.6286125 -1.8258055 -1.6158198 1.3566766 5.211423 1.3182807 6.7073817 -0.4925616 1.0563084 2.8133907 -5.2735395 -9.100142 1.8241961 -2.635057 1.9589757 6.421314 0.946335 -0.57757354 -1.4848847 7.8939133 4.8440447 4.249236 1.3528657 6.537611 -1.0369542 1.2203132 -5.62461 3.5180016 0.39487123 1.8313632 4.48965	Prostaglandin B2 is a prostaglandins B. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin B2(1-).
25181116	-2.6515582 2.6511974 -4.9360676 -6.6996346 -5.2062135 -9.140256 -5.778158 4.6116652 -0.19377527 5.955892 10.919284 -11.73107 3.6272957 16.92274 9.796001 -2.3976605 10.695369 -3.0071447 -20.782427 0.7777625 -4.525821 -12.468625 -3.314702 -11.829263 -0.21418819 -4.302629 3.7152715 19.032053 -5.0642323 -2.6202848 -1.8519866 -1.6096195 5.4459195 1.908485 5.834776 7.19383 0.791049 3.6882215 2.0619748 -2.2713084 3.9926438 -1.7345433 -1.6523604 -12.8279 -0.35296005 -1.1697438 8.485071 -4.758853 3.392041 12.661063 9.312928 -1.411312 7.821812 11.811913 3.1394289 2.957574 -8.849595 -5.7585816 -4.541952 -5.9229827 -0.8325919 -6.376484 -0.03444439 8.059115 -4.013703 2.669033 4.961799 1.0894971 2.3182023 7.2478876 7.4976125 -1.0506531 -7.952988 1.0203137 -3.9645245 -4.3276725 -11.270047 12.641836 12.683433 5.5304136 -5.189341 -5.74293 -1.8045759 1.3788768 3.3682916 -1.4799157 0.982544 -4.0282984 13.248118 -3.0963025 -2.3715782 -5.374606 3.9781926 -0.14137891 1.7290483 2.7363036 5.0125613 0.18329126 -4.901292 -1.3298565 4.5011845 -9.985442 -14.921349 -6.6348147 4.702669 3.025911 -1.7941641 -1.1064944 5.639641 -2.6960611 -6.548914 -1.8427907 -9.134714 -0.99092084 4.9154162 -8.903259 -0.8469752 -0.3084252 7.382543 16.052095 7.847629 2.4305959 -0.82852757 -1.8081342 8.511744 -12.67679 8.780378 9.3262005 -7.243525 5.9430647 7.858971 2.2281563 -16.9756 5.786889 17.702925 4.686118 -4.5684447 -2.0351102 16.752237 13.864642 -9.584343 -5.012326 -4.921574 12.998975 13.69228 -20.603174 -0.9870753 0.14641592 -15.215315 1.528399 4.6557274 -3.0893788 -25.962006 7.7214665 -0.5323966 1.3694903 10.546988 9.902371 6.7124925 -11.0029125 -10.65833 5.04903 -1.1169937 -12.470371 9.59318 -4.3728843 12.72774 9.783757 -4.8314853 -3.321024 0.023212254 11.017425 6.9040728 -0.90263903 -3.5961452 -2.2480333 13.031093 7.526382 -6.9331646 -1.26391 6.3138714 -3.7265463 -14.255977 -5.1899247 9.633332 -2.8007703 -10.914857 4.7494764 2.464936 2.933435 7.160979 7.6122284 3.319645 -1.0919464 -5.6109715 1.1031163 7.098287 -2.5632982 -0.88427556 -0.12330758 1.6251547 -10.198599 5.1838264 5.1722136 -2.7559266 -2.1256135 1.4876516 -5.581389 7.71608 1.3231269 -5.2930694 8.9130945 0.18355677 -4.606784 5.1244273 1.6966964 0.26041073 3.8227692 2.8504817 -4.5996737 0.2605693 -1.2550725 -8.077373 4.0067415 -13.07589 1.866894 6.385586 -1.7879906 1.8788992 -3.4355524 5.437626 8.740658 1.748438 -5.5801578 -1.2649667 -0.2917374 -1.7887641 -3.2970436 -3.3946254 -7.561287 1.5425881 -3.895988 -4.1071215 -3.6688418 3.1911309 1.3530419 3.3202987 -0.20164774 -3.9782515 5.6941023 1.6450403 7.3408957 3.4468617 2.7091842 -4.27182 -4.947668 6.2472157 -11.602111 2.375688 -6.24594 -0.92447275 -12.366435 -7.624888 3.9498227 -10.219064 6.6335545 3.3838627 4.9978786 4.4711566 4.2519097 3.1658351 -4.1400614 0.42782158 16.174282 10.6952915 -1.0816677 4.252901 8.414655 4.6469607 -2.0197127 -18.84429 -1.0035318 -11.699471 6.41858 9.547715 -9.55736 2.4762614 0.46194267 14.469313 5.4468365 6.4845147 2.9482658 12.076175 -1.6451541 -0.031919435 -9.623772 3.7810187 0.20473692 4.5430455 4.0407224	Dorsilurin G is a 7-hydroxyflavonol substituted by additional hydroxy groups at positions 5 and 3', prenyl groups at positions 6 and 8 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol and a tetrahydroxyflavone.
6932	-1.1743774 -0.9286726 -0.10714644 -1.1933997 -1.5714258 -2.5982888 -2.4263484 0.74506485 -1.3721616 2.0365496 4.9264374 -3.1343846 1.9647015 7.285044 3.631588 -0.7735544 5.41989 0.3722983 -6.9845004 2.1476398 -1.8424902 -2.277805 2.4511652 -4.7792897 -1.3728951 -2.0760846 0.32165778 6.2169847 -2.4342823 -0.9458412 1.1757873 0.028955549 2.9673963 4.6531725 0.37894204 3.6249366 2.6980395 0.46383166 -0.666604 -0.26854083 -0.3875303 1.5801415 0.28989938 -4.7040553 0.66226816 -2.1564302 6.057541 -3.0844872 0.9917908 3.6047413 3.786995 -0.422893 3.0638263 1.2162343 -0.16559173 3.5991225 -1.7616192 -2.6700943 -1.6904962 -1.3042955 0.03322731 -2.2194095 -0.03395936 3.2652242 0.08380062 -2.6509113 1.4329795 0.3571008 -0.23107907 1.9160117 0.30234215 1.5217284 -1.773786 2.9176712 -0.26849395 -0.6416476 -4.2288585 3.5520349 4.730451 2.8252962 0.32825136 -0.63086796 0.4150533 0.7616561 0.7594209 -1.567207 0.23309502 -1.7529143 5.521346 -1.5136995 -1.504477 -3.6194956 1.6128341 1.3902823 2.224935 2.374238 2.0135174 2.6106298 -1.0475293 0.8778312 -0.4423015 -2.424978 -0.9734055 -0.7312039 1.0062847 1.503764 -1.976133 -1.5929487 2.543244 2.384934 -3.779878 -3.1160624 -3.8834667 -2.7522194 1.3093259 -1.1190578 1.3628546 -0.009686418 0.3001885 2.998635 1.1395692 -0.2696655 -0.41290158 -1.3537683 2.5265493 -5.0221796 2.9741006 3.2471561 -1.3726577 3.598803 1.693163 -0.75692743 -4.9848204 -0.42348853 3.197208 2.2615585 -1.28658 0.73992527 2.511094 3.4807255 -4.506648 -1.6994735 -0.3763861 2.0441382 6.376549 -6.438015 -1.9610714 1.0258671 -4.0585184 1.8870258 3.4437418 -3.443487 -7.929496 3.6237166 -1.6614608 1.6181729 0.7388247 0.41614288 1.6300393 -4.128396 -0.7406157 0.29422623 -2.35712 -1.839097 2.4940326 -0.16623725 5.4101534 4.849274 -1.9352894 -2.9969523 2.2750146 2.6873646 2.2168455 -0.64525735 2.623355 -2.5088944 3.7782087 2.7474878 -3.671164 1.5681074 4.638292 -1.7980229 -2.7866526 -0.57420486 2.1728058 -1.6825858 -3.6022398 1.5743264 -0.6254036 1.0952371 1.8371818 -1.2808867 0.8204124 -1.4926397 0.00045578554 0.94574577 0.39746332 -3.7800531 0.41451156 0.11733845 1.5059909 -3.3586302 1.7422379 0.6930807 -2.1648746 0.73073506 -1.6567678 -1.2979774 3.356177 1.1224321 0.67923754 3.635459 -0.52072304 0.96151114 2.142042 1.7262212 -0.826988 3.7413838 0.7491944 -0.1823037 2.6834555 -4.629372 -3.206042 -1.0329664 -4.3174934 -1.5466619 3.0696425 -0.745868 1.3632456 -2.077417 2.335896 6.3169165 0.570439 -1.3977451 -1.1462164 0.4876103 -1.5678778 1.0345895 0.90712506 -2.1446612 0.66378474 -0.12866278 0.3082441 -1.0455016 0.27104038 1.0274704 2.0773146 -0.3523873 -2.3925474 1.3012255 -0.13037519 5.495635 3.9040582 0.50650793 -3.3712542 -1.0178795 0.16371189 -2.5089948 0.5847836 -1.6056771 -1.29186 -0.17409475 -3.8993757 0.6980343 -3.6106944 -0.6527201 -0.096780665 0.9349847 1.1099966 2.6181216 2.025097 -2.9292264 0.4860602 4.7585444 5.067009 -3.7062583 0.5085065 4.4125743 1.2240198 -0.22482008 -6.116066 -3.0731804 -5.8944936 3.4482944 3.2994447 -1.6258619 1.2208241 -1.1689546 4.4088025 1.4493204 2.5398645 1.549931 5.991475 -2.755319 0.23596385 -3.856004 0.05538088 1.9589063 0.9866613 1.5282843	2-tert-butyl-4-hydroxyanisole is an aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the methoxy group is replaced by a tert-butyl group. It is a member of phenols and an aromatic ether.
3341	0.5682085 4.856638 -3.1594534 -1.9727726 0.3507253 -5.264644 -5.5448895 0.5815002 -2.6891017 0.33652508 6.5392094 -5.637747 0.7492294 9.243422 4.3230357 3.8074882 6.5870204 1.838593 -8.705273 5.189261 -4.987739 -3.858402 0.56105286 -6.9440894 1.5616596 0.97329915 -0.77447945 8.798823 -1.0528518 -0.0035640998 -0.58267224 -1.4872884 6.0486593 5.5968657 1.4745415 2.8199687 1.4943453 0.7468746 -0.17824554 -2.0845978 -3.58954 0.096301734 2.1751122 -5.4782434 1.8073866 -2.5521543 6.7689977 -4.5757194 0.8787591 5.083534 3.9101317 -0.20240584 3.5002065 2.639731 -1.3095921 3.6692996 -6.510349 -2.1689079 -4.88393 -0.5596605 -2.5613744 -0.33466613 -1.9107395 3.1207318 -0.29143173 -1.549931 -0.06971641 3.6578367 -2.148333 2.6483128 2.1068845 3.3148005 0.14022818 -1.7170184 -0.076896906 -4.699494 -4.7275524 8.913625 9.918449 5.655633 2.0955741 -5.132579 -0.24993744 0.967411 0.4789529 -3.30195 0.16878092 -3.0369327 10.832562 -3.730073 0.52599317 -6.649226 -1.922505 1.3077898 -0.8483343 4.3118877 -1.609001 0.667555 -6.3670106 -0.56904566 2.5180945 -8.612679 -9.215645 -2.9860442 7.696441 0.8288485 -2.618001 -3.3132076 0.6713325 0.91739595 -3.7689264 -3.530274 -1.0060858 -2.0047748 7.854361 -6.8224783 2.0573344 -0.9658914 1.991678 6.3356705 2.1146348 -0.69549423 -6.5522327 -2.8794324 9.536822 -6.638638 5.910455 4.5779285 -2.3509643 3.1934032 2.1751475 0.5729059 -10.236646 1.975264 9.995143 5.5353966 0.042760983 -3.2668285 3.5029306 6.253827 -2.4707527 -2.4123054 0.448556 5.4206905 6.9185123 -5.43789 -2.6455588 2.876821 -6.7338395 1.9378096 5.69507 -2.239874 -12.280161 0.8098865 -2.2265236 0.4010443 7.3400474 0.18271682 -1.962533 -7.524522 -2.4066055 -0.23174942 -4.9679093 -2.856847 2.6738396 -4.011522 11.014699 3.8717566 -2.4006643 -5.501534 -4.145917 -0.031776637 6.849573 -3.3546233 2.0664482 -2.1811419 1.0879433 0.8043323 -3.3012156 4.7160606 4.499214 -0.7472105 -7.701114 -2.7990117 5.7232924 -2.9389377 -4.5682325 1.1952195 -1.5049012 1.597199 7.1010013 0.3203128 1.6141107 -1.6027068 -7.823412 -0.33043486 4.5025697 -3.932275 -1.8376998 -1.2475326 4.9231453 -8.573602 4.2145076 2.5418916 1.6473247 0.87753165 -1.0970455 -1.6679974 3.852333 2.9799776 -1.6065829 6.469497 0.97542214 -0.66939676 5.772131 1.0704613 -0.43192944 0.09369381 -2.431498 -2.49082 5.1952667 -9.0165 -4.972134 -2.4363918 -5.050612 -2.9251044 5.2522945 -5.3734074 0.75232077 -3.7910068 3.3502522 5.991358 3.8298688 -0.7827054 -3.0338957 1.4016005 -2.1524055 1.8660012 0.27694675 -1.8127103 0.34151754 -7.8695164 -4.89993 2.0220404 -1.9349363 -2.1459053 3.7793813 1.8325071 -2.1239524 2.0108662 1.8582363 7.20643 2.7534883 0.4504718 -4.443176 -0.30762932 4.8721194 -7.0297565 1.5437243 -4.6264834 -3.4710426 -2.6379085 -4.923559 3.239143 -10.30694 -2.2806768 -0.9015115 0.99938214 2.173971 5.104359 3.0969253 -2.4018233 -0.51945406 10.111776 8.720111 -5.620078 3.0599208 4.84802 -1.415909 -1.6813112 -10.519442 -7.602704 -5.681484 5.2192826 3.5534449 -5.8566604 1.8370684 -1.4833059 6.1923523 -0.20304047 0.15210927 0.3367588 6.916301 -1.5947325 2.0654638 -4.229022 4.0968547 -2.4967148 1.0723956 2.6723616	Fenoldopam is a benzazepine. It has a role as a dopaminergic antagonist, a vasodilator agent, an alpha-adrenergic agonist, a dopamine agonist and an antihypertensive agent.
4447	-3.5440023 7.7227798 -3.5312343 -4.8815794 1.8202718 -8.711072 -11.107769 2.596865 -10.287761 4.157204 6.26464 -6.2543106 3.1372352 3.0321195 3.0725162 -3.8748915 2.963377 1.067958 -12.299123 5.9778337 -4.7983174 0.3737315 -0.4500392 -9.145476 0.18065014 -1.6242719 -1.3596961 7.436004 -3.384085 -9.8568325 -2.5029936 -2.5440595 2.815455 4.0424504 -0.23597142 5.22811 3.0514748 4.1313987 1.1119617 1.6322865 -6.2592487 3.5054903 2.6114683 -2.8017871 -6.7643747 -4.376912 9.424487 -4.791593 -4.591786 2.5268238 10.9135685 2.9150662 2.8271506 3.4278731 -4.2215424 -2.4550922 -1.9724706 -4.324072 -6.069611 -1.1541767 0.2734873 -0.32901165 1.7170703 3.8333938 -1.4792978 6.4942336 -0.43738732 -0.89795154 -2.8684697 4.145315 0.67854625 7.8115416 -5.257416 1.9136591 -5.919772 -0.21466567 -5.199757 4.4938293 5.1963067 10.640592 0.7463122 -5.494145 -0.69786304 5.233425 -4.37433 -4.8591084 3.1346445 -2.8596857 10.470641 0.4132951 -1.9055382 -10.675071 -2.462967 4.7380023 2.4445384 1.8639168 -0.24663407 -3.195826 -10.3227825 1.6737374 -1.2327318 -1.4735397 -6.202758 -4.6630626 3.352698 1.014718 -0.19090675 -4.680988 0.47450987 4.497238 -4.4854584 -6.6729736 -7.0509872 -3.7730377 6.2473917 -4.9413705 5.937966 3.8675334 -1.0006839 6.8365884 0.0036339425 -4.472319 -5.4449368 -1.7423468 11.14403 -7.370087 5.972286 9.322888 1.706488 0.530805 7.8338666 -0.27482396 -8.857336 3.4159021 5.3937654 0.86523247 -6.4917893 -8.950297 1.9121108 2.4713778 -2.4325724 0.011551734 4.2945695 4.8125873 15.154403 -9.516001 -3.9883082 3.4887865 -9.57718 1.8780593 12.132336 -9.45958 -11.62344 4.0370855 -0.47229815 -0.19051176 3.0653384 0.6050235 1.1708959 -8.652644 -2.0365486 -2.045471 -5.214836 -2.5034773 5.790398 -5.0090823 15.914652 5.1489296 -2.906868 -5.8735356 -3.7757854 -2.9612327 8.630265 -1.7859337 6.1634035 -6.7585425 9.205896 -0.97900754 -12.795309 -4.7537446 11.815579 -0.5737821 -4.9476533 -0.3524191 6.184794 4.5182757 -10.768332 2.5465693 -1.5215565 1.5359747 12.818093 -2.415359 -1.7255197 -5.5421457 -8.105035 -2.7970545 6.2033987 2.2524343 2.1306794 -2.465547 0.42885607 -13.061083 2.7831392 4.0021644 1.7559248 -0.71978045 2.2160172 -2.1332946 8.998935 3.6470666 -1.1943592 11.815566 2.1742313 1.8980167 8.623917 3.196491 -7.741432 5.625423 2.257536 -2.4669716 5.0410953 -8.943861 -7.8662276 -4.4996576 -11.256333 4.5139337 7.2304535 -2.693106 -1.2276869 0.17154855 0.42073008 12.18393 0.2224356 -2.3967292 -3.4972978 1.6843823 -4.985507 0.977355 0.46304026 -1.9162434 2.7682886 -7.4214373 -3.4296432 0.021760797 -1.6193315 -4.5615387 4.7732954 -2.346693 -8.115916 5.9437847 3.4880962 9.446974 7.563309 -0.078608476 -6.1550374 0.84717214 7.09199 -5.8464003 1.4564546 -8.095515 -2.602259 -3.5751505 -7.3499928 1.7392364 -6.7018456 -2.9895265 -1.6399487 3.9840832 3.1287007 2.5828805 1.2163442 -2.0463135 2.9701211 12.358205 14.095103 -6.759304 2.8437312 9.715907 -0.40431815 -0.46423882 -11.163154 -11.647071 -7.3386564 8.300648 5.834411 -1.6532407 5.559812 -1.5768399 5.237532 -1.5124698 5.881328 1.4512167 9.116791 -4.0558357 2.3821719 -6.8900027 0.94742924 2.825432 4.058028 6.009161	[N-(4-cyanophenyl)-N'-(diphenylmethyl)guanidine]acetic acid is a trisubstituted guanidine, carrying 4-cyanophenyl, diphenylmethyl and carboxymethyl substituents, which is known to act as a highly potent sweetening agent. It has a role as an epitope and a sweetening agent. It is a glycine derivative and a member of guanidines.
53436705	0.3874392 0.70283455 -0.1800119 -3.752732 -2.3254066 -3.7216103 0.050971568 1.5824969 -1.4218428 1.111833 1.5348312 -5.4646554 -0.28329888 -0.005599642 -1.4832664 -1.8420622 -2.007186 -1.3336141 -2.289399 0.63099194 -4.852605 -2.8250818 -2.3362677 -4.031898 -1.8007098 0.88998204 1.1171951 4.028643 -1.7808036 -2.749127 0.12471327 -3.1158335 -1.6980764 3.0079741 3.8873098 1.9316132 -1.5408592 2.052026 -2.0967274 3.6874235 -0.5759211 -2.104607 -0.16559418 -1.3368176 -4.109042 -0.48657978 0.31487972 0.98533165 -0.0948382 3.2192833 3.4949577 0.06385861 1.3316606 2.2388582 1.6666597 -1.1134825 1.7816619 -0.72135955 -0.8347511 -1.3166091 -1.2786312 -3.9378128 1.8482037 4.3014627 -0.5147053 1.7873946 2.5045307 0.9851302 0.55836576 -0.75109434 0.049200736 2.8574386 -4.24297 -0.7814759 -2.57638 -1.0586541 -2.3164442 1.6636362 0.24015015 2.5027735 -2.3119423 0.21298175 -1.3624187 2.2860758 1.4077799 -2.5048342 0.5449707 1.421833 4.0731726 -0.5432569 -1.0797768 0.8097792 -0.366958 -0.15649508 -1.2724342 2.425507 -0.34953266 1.1997149 -1.2627115 1.2874556 1.3073437 0.03355969 -1.7144324 -0.76453716 -1.8485422 0.22610888 -1.8103967 -0.20963868 -0.8961828 2.5840878 -1.8205712 -1.9426341 -3.363985 0.018826343 0.56089306 -0.8799678 1.3607476 1.5422655 1.8432333 3.454171 2.8304393 1.1365252 -1.4307708 0.64780056 -0.5742084 -3.7324355 4.272286 4.806112 -0.37711674 -0.36283264 5.9196763 -1.6226032 -3.4930248 1.5216898 1.3789566 -0.47172984 0.29904944 1.4370046 5.946324 -0.75103796 -2.4843483 -0.19694892 -0.9707137 2.674124 2.8734028 -5.353677 -0.87106436 1.5598218 -1.507786 0.006527908 -1.3303524 -1.1641278 -4.528142 1.624574 0.74733 -1.9054385 1.4444182 1.988399 2.6562753 -0.32905424 -2.7930481 1.2702684 -0.46063048 -4.256538 -0.0022005625 -2.1351163 2.5601127 2.3196223 -2.5237937 0.6997553 -0.56470877 4.1610284 -0.8294436 1.5388274 -1.3567158 -2.8750834 3.04153 3.952811 -4.1736956 -6.6855626 2.8680336 0.5843837 -1.6256356 1.4051179 2.0147402 0.82298625 -1.9266617 2.0995126 1.3261336 4.62922 2.2445362 5.04247 -0.61202735 -1.7257712 -0.9264645 -0.9720609 1.4154044 2.2763975 0.8714005 0.15068486 -2.100607 0.48172793 1.3192594 3.3643003 -0.8231487 -1.5913497 2.2598825 0.19040686 1.700661 1.4824567 -0.5653745 -2.0204911 -1.4080375 -1.3741645 -0.068688825 0.49682775 -1.9837496 -0.2577633 1.6252979 -0.013559241 -1.0289738 0.5673407 -2.3307407 0.8800203 -5.913918 0.16644382 -1.1202143 1.207625 -3.451377 2.667825 0.9801544 2.1531744 -2.7164226 -2.0950468 3.072605 -0.8105452 2.6338098 -0.97536826 -0.31019816 -0.18900348 -1.0937926 1.4267461 0.9643732 -0.63793814 1.6276562 -0.1160904 -0.6201307 0.23657674 -2.3665605 -0.29092592 2.6011555 0.7757909 -0.53391725 1.8244494 -0.8847127 -0.6520777 1.8041365 -1.0549011 -0.28620827 0.9141826 1.2109538 -1.0366157 -0.63200116 0.39419043 1.2988709 2.5837605 0.7512123 -0.0003415607 2.1825333 -1.1970552 -0.19249618 -2.602675 0.77843845 2.3077693 3.0037363 0.35841873 2.2027695 0.7254451 -0.1610217 -2.0404432 -3.6326237 0.62788427 -1.6312134 0.65394324 3.6224651 0.49969536 -0.8374076 -0.36067075 2.0184498 0.95863426 4.9168224 2.002916 2.5535686 -3.6296687 -1.972123 -4.8550725 -0.89761245 -0.1932711 1.0365392 1.5869972	2,6-dimethylheptanoate is a methyl-branched fatty acid anion that is the conjugate base of 2,6-dimethylheptanoic acid, arising from the deprotonation of the carboxy group. It is a methyl-branched fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2,6-dimethylheptanoic acid.
443454	6.8267593 7.4379563 -1.1315573 -2.3464546 -6.708602 -5.17095 -3.783238 -1.8147086 -0.12151772 7.095389 6.649116 -4.9034343 -1.3335593 7.6884775 -0.09354399 1.1270782 14.773511 -1.1777899 -7.4795485 5.808579 -3.0837731 -8.443112 -8.558031 -0.6452904 -7.1027336 0.6018438 0.90108037 11.536145 -0.45067963 -3.0499578 1.436971 1.0268521 -0.9151778 7.3164434 10.640942 -0.65632606 -0.96769726 5.0770335 -1.9478865 1.6955448 -7.438298 3.3822043 12.736122 -2.0285652 -2.3887076 -1.3071012 0.6817665 -1.4632182 -5.8483706 1.8132374 8.200233 -3.3128493 1.7808131 2.445683 1.9810143 10.538135 -1.5600176 8.1287365 -1.2620288 -0.43586415 7.510333 -5.8596153 -3.666578 13.371843 -4.652753 -0.4406399 3.6415448 3.571415 4.439292 -3.5447152 -2.0657349 2.9365277 -7.059684 -3.0164466 3.2182481 -4.0862765 -1.2961442 9.779652 4.178358 6.7010903 -5.506363 -4.292816 -1.3216072 9.078412 3.8105893 -7.1949005 0.49196365 -3.302728 9.312482 -2.6361668 3.3009636 0.08165336 -5.550358 4.8720965 -4.815319 4.0627613 0.11739418 -0.2025877 -6.460492 -2.6342719 5.2344046 -8.620777 -8.180758 -0.051760882 4.2278695 4.800627 -7.1227465 -7.0829473 -3.7058542 7.9448295 -5.4130945 3.582742 3.956165 0.12064886 6.991547 -6.454594 -0.67953694 -1.0774232 6.852179 6.312262 0.2477784 3.123052 -4.191126 -3.774094 8.034736 -8.635639 8.639945 2.7514617 -2.757102 5.8959565 -0.1417414 1.9188625 -11.8408375 3.3069158 11.172554 2.9026494 4.231105 2.2396097 11.434506 6.365751 -2.794509 -1.7628286 2.1751742 5.273369 2.390558 -6.9202633 -7.512551 7.239771 -3.2231586 0.018524364 -5.195407 0.919239 -5.553127 2.2712743 6.3048916 -0.40620285 6.0876517 4.4020686 5.634545 -3.4514444 -6.9855638 1.5996963 -4.0963774 -1.9620848 -9.892269 -2.5153883 11.747072 3.173278 -5.425148 -4.854698 -2.0441751 4.0747495 2.837797 -1.4823833 -2.481139 -2.3200717 1.5575737 5.7588215 -1.934969 2.8566568 -2.5522556 2.3003325 -7.221518 1.4093359 5.2033424 -0.49148583 -5.184589 -0.071416005 3.4237375 0.6405864 9.432063 5.195078 6.10121 -5.5569906 0.27961993 2.2030962 9.134395 -0.82560533 3.2072966 3.059319 0.5531966 2.1158006 4.4368196 9.106917 2.7335012 2.1312683 6.00797 0.41977713 3.8942592 6.9351 1.6922581 -0.3047368 -4.087687 -7.0155783 6.319143 0.45088434 -0.90354145 -6.932429 2.9995153 4.0192313 4.0809035 -1.6792674 -5.085108 0.80850995 -2.2229393 -6.671097 -3.7690845 1.7626143 -1.2600257 6.678475 -1.5679609 0.20459539 2.5663478 -2.4864333 1.8820889 5.278414 2.0575702 -0.5033338 -3.3312602 -9.017447 -3.4054883 -1.644823 -6.0102787 1.9051516 -6.1566 -4.699089 -0.90786225 5.1785846 -3.9535742 -4.029623 4.2869854 1.5780516 -2.7698698 2.9635537 1.8694084 7.717456 6.369726 -5.6659565 2.3537772 -0.90857124 -8.036786 -0.82722455 -4.0695834 -1.9298159 -6.3922305 -4.911415 4.241443 -1.3446609 5.835762 -2.7374756 -1.7302182 1.3712949 -2.0761046 9.241763 4.389495 -0.9154937 -3.028334 1.7065907 -3.7278485 -4.5815735 -11.647127 -3.6533284 -2.2217522 -0.25738883 -1.2983155 -6.481714 -8.791495 -1.3381808 7.256149 2.3247643 6.0074987 -5.1356397 12.11685 4.679963 -3.8782372 -11.011786 1.6344143 -5.528616 3.5859957 7.5747414	Gibberellin A24 is a C20-gibberellin that consists of a tetracyclic skeleton bearing two carboxy and a formyl group. It has a role as a plant metabolite. It is a dicarboxylic acid, an aldehyde and a C20-gibberellin. It is a conjugate acid of a gibberellin A24(2-).
45480621	3.084498 20.822338 8.891352 -11.43556 4.6959014 -35.551533 -1.3730819 9.660377 8.429841 9.699272 8.52699 -19.841204 -10.650541 5.5554714 2.9591846 -9.020975 5.8581443 0.20267105 -46.73541 14.212648 -17.138613 -23.274801 -11.94376 -26.190613 -17.631014 15.304089 2.7055745 21.104855 -7.7349663 -15.389214 3.810881 -9.029128 1.6464456 20.731522 34.463673 7.673749 -13.265737 35.322216 -0.52292764 11.000758 -20.74561 -9.648496 -5.859388 -5.8821697 -22.141253 0.12586296 -5.0601215 14.733676 -2.8692508 36.439533 22.84336 2.779835 21.338427 9.773393 28.711178 -11.88323 -2.4254622 8.346599 -6.561262 -8.102934 2.108928 -28.091846 3.8004205 29.152596 1.8237293 0.7974855 3.4743428 2.9857025 6.2345257 -12.0326805 -0.13059281 4.2825556 -20.766617 17.3236 -2.445994 -6.6816134 -23.935257 25.454594 0.8369667 6.385859 -20.462067 -13.304789 -5.9966054 13.926493 8.698625 -1.6410913 19.933624 10.28625 29.589712 -15.72817 3.7661405 8.047005 8.858311 0.87031317 -0.93280035 -7.9221754 17.226566 2.159259 11.93236 7.2100506 22.116789 8.194861 -25.725857 -1.9659673 -3.950732 12.46253 4.099183 3.9851282 7.998472 21.022793 -16.737751 16.03394 -7.0908494 -4.5694466 21.000103 -11.607211 -8.819077 11.554521 23.970207 23.35633 31.669067 9.306283 -29.725096 -6.094657 13.203394 -48.372253 32.45269 28.400255 -12.482627 22.184494 18.61834 -5.892791 -21.0111 26.963812 41.265232 2.434504 16.330778 1.066954 39.91947 17.57602 -21.557592 2.06437 4.3168406 11.470279 47.090694 -32.830193 -17.976173 38.717815 -29.919046 6.8552003 20.396803 6.4025784 -24.291042 7.9064555 -10.158239 15.540335 35.61942 31.373749 49.262848 -8.225322 -39.181633 5.4780817 -22.048449 -12.204264 19.221806 -2.56941 48.356 23.643734 -22.351046 11.352221 19.586088 29.58747 7.4521956 -1.6164103 -7.78195 -0.007835671 37.95326 22.302534 -22.542664 -21.282513 -11.804828 4.704623 -20.421583 2.4316945 13.72051 2.1219485 3.5743153 -9.228163 12.133029 11.761295 11.966082 29.851463 -0.087456584 6.646601 -0.74575007 11.297252 4.823384 13.171025 7.988064 4.8774033 -11.568842 -3.7184515 14.0952015 23.313417 11.333693 -11.394611 -1.9985917 2.653867 1.1432744 15.398128 -4.411829 -4.540634 -1.8375729 -18.634552 -7.2644625 9.022079 -14.715137 -0.83891296 24.158594 -13.812869 -10.160572 5.0105777 -9.200931 20.47157 -34.366116 -10.512783 -20.637152 4.2210593 -3.8044894 15.283881 3.345084 8.341961 -6.5462246 -5.9015074 -2.300958 3.0003254 36.33763 -0.75228745 -23.682064 -5.207864 -6.3124576 -6.9546833 4.463492 -6.472859 17.791927 7.4949656 4.7156644 -13.24235 -7.7787313 8.700927 13.547963 1.3645475 -10.881327 8.96933 12.704088 7.9596434 8.134181 -32.95216 -19.15778 -0.303684 -6.724497 -16.687859 3.9203284 -8.587514 14.707023 -6.2474766 9.390035 -5.678563 23.12738 -8.228316 -7.756473 -3.8292804 4.7997684 2.5455432 22.803762 38.729034 -9.780832 -20.345474 20.976736 1.2925057 -3.6851325 -8.861319 -5.389854 -5.1548257 26.693253 -4.6316257 -3.1255171 -10.99865 23.727314 11.75163 18.21768 -3.8081777 32.644592 -2.5756843 12.263699 -30.052778 5.3772507 -6.129574 18.134703 14.019283	2,6-di-O-(alpha-D-mannosyl)-1-O-(1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol is a phosphatidylinositol mannoside having two alpha-D-mannosyl residues attached at the 2- and 6-positions of the inositol and a 1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono group at the 1-position. It has a role as an epitope.
23615443	1.4927146 5.174735 2.952699 -0.48263443 0.11842138 -9.625952 0.33064988 1.955671 5.0310645 2.6340601 1.795508 -2.9771597 -4.6015306 3.8150234 1.6289873 -2.4175916 1.5655537 -2.462274 -9.995541 5.1145525 -4.5238543 -6.74468 -6.2252345 -2.1544466 -5.3781695 1.01405 0.26864538 2.4488015 -0.42971 -2.6437466 -0.26279193 -0.8718855 1.2189403 3.7259338 8.0630455 0.76637304 -0.8001798 4.3495035 0.061226644 -0.27862215 -6.147838 1.2767915 -1.1603748 -0.7142878 -2.2141504 1.879872 1.3570796 1.5166029 -1.2595642 5.954318 5.5760174 -2.1171026 4.7209053 0.7820942 6.6940312 -0.7488558 -1.0419354 1.9124129 -3.4426076 -1.7249204 2.2978241 -3.4825525 0.65331566 2.6991606 -0.6621515 0.49538574 1.6589692 1.3123176 0.5078344 -3.8045 0.520387 2.9000335 -4.7514887 1.688223 0.11165069 -1.8819219 -7.529399 4.3013086 -0.62227684 0.59251016 -2.4536967 -4.3618793 -2.3826935 -0.561257 0.9688927 -0.428541 5.9275823 2.2387817 3.4357986 -1.1095772 -0.5682333 -0.11239278 0.27987495 -0.3983805 -1.9835957 -0.95996284 5.889651 1.0574154 1.312561 -1.0440102 4.7448835 1.1220301 -5.658885 -0.92188436 1.3402511 0.5912785 0.047221616 0.087766916 2.69224 2.4964721 -4.6808295 0.8535486 1.7969933 -0.5686539 7.534491 -2.2775128 -1.8957179 -0.38290945 4.9221134 2.724245 6.0912986 0.5332264 -8.55045 -0.5863202 2.2136784 -8.000992 6.768434 4.4573 -3.8058681 4.1383047 0.7063527 1.6639035 -5.0822005 6.0700526 9.170547 2.1699913 5.4445906 -1.4084479 6.813085 5.377197 -2.3920178 0.06111631 0.9188487 2.488759 9.774404 -3.8437543 -2.3578289 8.267391 -5.3879485 1.5256233 5.1103106 1.9961799 -5.833221 -0.8392072 0.15663934 3.378047 7.4747105 5.2782164 7.635331 -1.7246315 -6.2020288 1.9803243 -4.7014446 -1.2360445 2.643496 -2.6859431 11.274319 2.4251902 -5.659882 0.23312312 4.3108273 5.8728356 3.713409 -2.2654815 -1.4565431 -0.32923275 6.4405446 4.6601253 2.3716626 -0.6113213 -4.301536 1.565522 -4.2782116 -0.9936908 0.28439295 -2.0402486 2.2273111 -3.210031 1.5089036 -0.40971565 2.6621644 4.282261 1.1595883 2.456119 -2.1475103 2.6880705 1.5733098 0.0034683496 -1.6059049 0.30716088 -2.0654852 -1.3775128 3.790361 6.5362973 3.0748277 0.86876696 -1.0400451 1.1736449 2.0923624 5.39825 0.6137006 -1.0517555 -3.790103 -1.1523014 -2.8773928 1.8782848 -0.3192472 1.3922588 4.0736213 -1.7355615 -2.3662689 -2.1874728 -0.60599303 4.1091166 -1.6130528 -5.4707346 -2.8786197 0.06023691 1.1636472 0.4401852 -0.5675603 2.4560568 1.0915765 1.2262498 -0.69880146 -0.5790289 6.0574293 -1.7231306 -4.380027 -2.3821073 -0.38242644 -0.9598614 -0.8005176 -1.7212906 5.4402885 1.1305836 -0.10747677 -1.3485725 0.4022334 -0.8750328 1.842571 0.9269788 -1.7503237 1.3725104 2.9367619 3.8389158 -0.29995823 -6.550675 -2.469225 0.91030574 -2.379689 -1.6773777 2.0737448 -0.4594218 1.8652409 -2.3061 2.2694688 0.81988883 3.4272156 -0.97134846 0.38370186 2.0160978 2.2016551 -1.7416985 7.26181 6.255851 0.5882786 -5.1729956 1.9834614 3.1470106 2.5004013 -2.918169 -1.5864242 -0.75083125 4.0776267 -4.512377 -1.3960854 -2.9309013 3.930546 1.0341138 2.7412949 -1.2418432 6.209934 -1.4111342 2.123471 -4.8931594 -2.163091 0.35433865 3.675058 2.8415427	Alpha-D-ribose 1-phosphate(2-) is dianion of alpha-D-ribose 1-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an alpha-D-ribose 1-phosphate.
92136123	5.112213 12.061414 -2.0905452 -0.38101876 0.012690783 -13.1366825 0.011279106 9.547573 11.316948 3.725729 6.5597186 -7.4390826 -2.5815 15.859636 2.295309 -3.8660963 5.875825 -0.18262844 -22.086004 10.254477 -8.963992 -13.877043 -10.324805 -3.1896152 -8.659142 0.07258086 -1.0884557 10.701905 -2.63367 -8.817626 -0.49300998 -1.5246713 3.117946 7.9326615 13.385992 3.5727072 2.0100822 7.9092927 -5.0322695 -2.2524211 -5.6712923 5.5641108 1.6141753 -7.5408463 -5.787195 0.28712276 4.5342546 -0.54244864 0.77520084 3.5000696 12.770127 -6.0865116 7.1616096 4.9952335 8.627745 -4.1267395 -4.3883843 -4.4439955 -9.282004 -2.2430758 2.635103 -2.1196144 1.2760073 6.8339877 -3.7149854 0.484456 3.6486268 7.174681 4.1836705 -2.8066118 2.1849089 3.4849916 -10.505475 2.9806879 -0.029227868 -3.6031055 -13.31774 9.320016 6.726599 6.96605 -4.980874 -8.439961 2.2812417 2.6275048 -2.2078304 -2.4307761 10.524022 2.9594104 10.029831 -7.7675266 -2.9763074 1.5471911 2.3402324 0.84714204 -7.5611095 3.0461717 8.9674225 -0.338957 2.6388361 -1.9654518 3.80341 -1.5518152 -13.022239 -1.24032 6.4738607 -0.532513 2.0957017 -6.4693255 0.8994564 8.500756 -9.528004 -2.2523696 -0.959907 -1.0648837 13.12805 -1.7001522 0.11064065 -3.3733015 9.408804 6.076014 10.594381 -0.6282979 -17.045311 -3.438774 8.660658 -16.329346 16.128864 7.3868594 -1.9963838 10.9098215 6.6726546 2.3402975 -14.893022 10.319713 20.139696 3.665259 12.252152 1.8652138 11.627107 15.257825 0.64767724 -4.0882516 -2.9623084 6.4410725 17.932728 -5.7325063 -2.343 16.393814 -11.305163 -0.19590543 9.594375 3.0521634 -21.108181 -1.8009996 -1.7589014 2.6310039 14.354027 10.107914 7.5079007 -6.678969 -8.458679 1.9139478 -16.741196 -2.1640058 4.8032646 -8.710973 18.925812 6.870772 -12.851397 -4.4379463 6.0675898 7.6646295 8.608498 -5.111192 -1.9572142 -4.439942 13.120226 7.436178 6.5198536 5.5976357 -3.2258737 2.6099997 -6.942951 -2.8327036 3.3303485 -5.622502 -1.7263144 -0.37705678 1.40399 -2.8332539 6.266373 7.073694 1.697348 -0.010928197 -5.1055617 4.022758 2.3669503 -4.9144907 -5.212086 2.210812 -4.7131925 -8.657878 4.9938107 11.007256 6.9824405 5.2063575 0.9894322 -5.302227 6.3165073 8.413719 3.6345127 1.3981231 -4.076639 3.0763974 -3.6294172 3.7202823 1.1417524 4.517664 3.4738717 -4.2515607 -4.339342 -9.169861 -4.328588 3.161368 -7.1207633 -10.34182 -3.293758 -4.584606 1.882875 -5.3217545 1.7127857 7.3190923 3.44731 -0.34485638 -3.6882224 -1.602205 8.609046 -2.3857284 -3.1470587 -5.7089744 0.5740008 -6.5948887 -5.6748924 -2.6497579 6.903842 -2.102783 3.6868427 -1.1255527 -0.8611802 -3.2759776 5.5059443 5.9736037 0.8857304 2.1540844 0.74809927 6.5382347 1.1298869 -12.353613 -2.3928788 -0.12577763 -3.0887225 -2.8477378 -4.1231847 -0.013247356 -1.2014556 -3.941563 1.6890306 0.30651745 2.2625005 -0.22062166 3.5236504 2.2409523 4.0610757 -2.5035753 12.324745 4.5327086 4.216347 -6.3368683 2.041832 2.0269492 -0.40276194 -8.589481 -6.3617997 3.3684754 6.47963 -11.044866 -3.7866611 -4.195661 7.3541684 0.9132552 0.073100686 -3.8769767 14.70173 -5.357229 1.5118902 -9.968437 -3.482867 0.7107705 1.088935 7.3691077	DTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-(2R,6S)-4-hydroxy-2-methyl-3-oxo-3,6-dihydro-2H-pyran-3(6H)-one; major species at pH 7.3. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose.
1549091	-1.9018304 1.9167533 -0.121477365 -1.7750661 -1.1045839 -6.0897155 -4.5910816 -0.9935505 -1.5042453 1.8417197 8.754243 -6.626444 2.3255663 7.4731407 5.0386024 -0.10533574 3.7189558 0.1824534 -8.8301935 5.7443957 -1.0895622 -3.13946 2.1242826 -5.498438 -2.0650616 -0.28201672 0.98038703 8.806984 -2.040513 -2.393918 1.2467335 -1.4179094 2.546181 4.1253943 2.6397805 3.6786542 1.0585498 2.3322067 1.6255559 -0.23237976 -0.39178056 2.2711222 -1.8801048 -5.0305896 2.4035892 -3.197369 3.8057542 -4.2231345 1.6427507 2.585651 4.3430896 -1.0615526 0.9992336 2.5149133 0.045513976 1.540253 -3.446126 0.053452402 -1.1405165 -2.2567577 -2.3905962 -1.4054698 -2.010143 4.024554 -0.1981954 -2.0719607 1.3562132 0.64220524 1.6647774 0.33788246 3.094281 -0.26164746 -2.2916524 0.96838474 -2.496799 -2.4500628 -7.0101247 7.4950557 5.456542 6.2769995 -0.94962275 -3.5440285 -1.301304 1.1341958 1.3637189 -1.7841599 -5.3753576 -3.0202408 6.9836035 -1.9455299 -1.8233452 -2.8546257 2.1624875 0.7592683 1.9037282 0.6517478 1.869787 -0.7947861 -2.4453952 -0.14257221 1.6451726 -5.0352445 -4.3748617 -2.1315486 0.576293 2.6468594 -0.37443975 -5.109677 2.0731711 0.73613036 -1.898087 -1.4012269 -4.4828 -2.306742 4.334531 -1.5180827 0.034583896 2.4266262 1.107629 3.7164807 4.308779 -0.7231696 -0.35359082 -1.1354837 5.0782647 -6.3534474 4.984577 3.7071705 -4.8853374 1.5597552 0.8915874 -0.24717121 -6.867225 0.90445 5.6537695 3.2166116 -0.39291316 -2.2938993 4.535124 5.430934 -2.3810787 0.022355072 -1.966562 1.5500422 5.778558 -7.690059 -2.9915311 1.0614417 -2.5939405 1.4026 3.2309196 -1.5358665 -8.434501 2.6284554 -0.28238308 3.298143 3.1667922 0.5811795 3.384425 -4.7858157 -5.1167526 0.8845365 0.08404085 -1.5927945 6.549457 -2.4747658 6.0577555 5.884471 -2.5157874 -2.0113056 1.2475137 3.4208746 2.8428614 -0.17568375 1.0880067 -0.28619772 4.1716747 2.4284017 -3.5294902 0.09172058 2.8866098 -2.0098786 -5.7484055 -2.4843287 3.197382 -1.8260794 -5.1744804 1.3220346 -0.2715133 1.3519243 2.297624 -0.086344495 2.7276642 -0.34967428 -1.2995955 1.7581874 4.5319633 -2.8376665 1.7643371 -0.3021899 1.714571 -1.3780029 2.4029944 2.480227 -0.37344703 -1.1727014 -0.27645057 -1.5259326 3.416625 1.1299255 -1.7906084 3.4029555 1.4072868 -2.2453578 3.9552236 -0.41023394 -0.6346172 1.3810378 1.0593585 -1.2290072 2.6172168 -1.8311123 -5.2334785 1.5730035 -3.8018157 0.0103600025 2.582235 0.25612277 0.007302463 -1.420397 2.6295748 6.6148925 -0.55912304 -2.3388057 -1.8205475 -0.20726903 -1.6581413 -0.5739605 -2.5756967 -1.9451903 -0.57965237 -1.8296827 -0.9748539 -0.65728223 1.1810939 0.07650636 0.29276568 -0.30365446 -1.9528499 1.0702863 0.25417775 3.2114675 2.6268451 0.5705521 -2.0877569 -1.7404082 1.7819874 -3.098699 0.46038544 -3.0727062 -0.7382709 -4.9612 -3.7040415 1.1165718 -3.6933985 1.4071159 1.1411549 0.64293617 0.19262646 1.3188447 0.765856 -3.1006062 1.4754708 5.486219 3.7060378 -0.7235741 2.1810346 3.645143 1.9920514 -0.8275961 -7.271213 -1.1108994 -4.1343966 3.759652 3.9462607 -2.1823432 3.7516925 -0.39966464 3.165422 0.89178264 0.9556283 0.31030422 3.99196 -2.0036032 1.1231382 -2.781278 -0.31736055 -0.9687867 2.861131 4.4541755	Cis-sinapic acid is a 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid in which the double bond has cis-configuration. It has been isolated from the shoots of alfalfa. It has a role as a plant metabolite.
20835957	-3.297239 3.072698 -5.6108994 -1.7379986 -0.3721155 -12.108405 -7.314614 5.993883 1.148749 3.7312617 9.637996 -11.597123 -3.5267565 6.9748964 5.1907973 -6.6150484 2.9933305 -0.0345117 -14.977965 3.9081461 -8.928467 -4.728044 -0.5945854 -5.0045886 1.8715192 -2.7154832 -0.077252954 5.8416057 -8.217622 -5.885506 -4.4261565 -2.051614 2.7691216 8.788726 0.24830815 6.5898013 -3.111899 3.560882 1.0014234 -0.5336583 -1.4198414 0.25313148 0.6148455 -2.6604524 -3.8171563 0.720837 10.737305 -5.70716 -3.7367587 5.181756 7.15498 1.5901232 6.4492846 8.095099 -3.696797 4.4437037 -7.21155 -3.6923444 -6.5268273 -5.554728 3.012764 1.5545387 -1.537928 -3.2333474 -8.392297 2.7168462 4.9504237 6.9192767 -2.3018088 7.201899 5.973949 -2.4023473 -3.1034794 -2.0915463 -5.0243015 -6.7512527 -7.8059363 9.555382 15.213646 14.872347 1.9798269 -7.742521 -4.032174 5.216556 -0.13719496 -0.83803064 -4.919457 3.1964183 10.122809 -3.0261116 -2.1392639 -5.1876698 -6.7106843 2.7057168 -2.4198895 3.5666938 8.962848 -4.2491226 -6.2323585 5.003845 -6.086685 -3.22124 -10.348261 2.9337687 4.342667 -1.8838307 -0.8949606 -6.0081944 2.2683964 2.1539834 -13.187083 -0.54159343 -0.8147398 -3.93567 9.503661 0.026673652 3.0511963 0.67696786 1.2864239 13.54858 7.23897 -4.994496 -9.337389 -6.594479 8.58121 -3.211486 11.914387 3.0003798 -0.42757407 5.3645244 6.458244 -1.6122031 -6.2454457 4.386421 10.037396 1.9570754 4.5547504 -5.988212 3.5649092 9.9571085 -5.3708577 -4.487507 -1.2769635 3.1196017 13.379796 -1.2231169 -7.3473234 6.939682 -4.3941665 -3.2950172 12.160567 -7.555332 -8.243607 -3.0199196 -2.2756844 -0.07852615 7.596145 -1.4531921 -0.9842953 -4.020694 -0.60695434 -0.64032304 -10.621541 1.444227 8.0044365 -9.232326 11.608456 3.109278 -6.8034163 -6.209508 2.7028766 0.65062034 10.185011 -3.0797722 3.0339568 -0.6579945 7.7105384 6.065166 -2.2922163 1.1963443 4.549728 4.1057534 -6.098788 -4.379511 3.0485144 1.4318395 -5.2839694 7.57887 1.9975743 0.1687808 10.159062 2.8136494 4.922769 2.935266 -8.800482 -4.9027457 5.459631 -1.716815 -3.2758014 -3.3405094 -1.5654999 -16.24222 5.572983 7.055032 0.81398934 5.76575 1.3581012 -2.9489672 8.55991 6.3043528 -5.0161123 9.695698 0.44419083 7.18512 6.8788395 0.9242475 0.8456079 1.9566479 -6.325554 -1.7167314 -0.45762438 -10.763604 -9.008187 -1.5571887 -4.973116 -5.5522623 9.0198345 -4.6615458 4.5853133 -4.79396 2.2843254 14.160996 0.6539601 0.39177546 -2.484827 1.7189 1.5235174 -0.50778174 1.5181012 -1.9988364 1.758178 -10.077065 -7.06493 1.9588454 -2.6324134 -2.1081798 11.56079 -0.5115822 -4.2609587 0.30087715 4.2783666 7.4937663 6.8516216 -0.42485452 -9.391179 -0.46993175 3.602927 -5.2351556 5.182357 -8.57838 3.3173773 -8.004653 -2.609252 7.360971 -5.752438 -2.730444 -0.56763357 6.9073553 1.2553611 7.0455375 5.1466355 -3.3567657 2.3799987 16.204508 14.561494 -4.049919 5.1158657 2.0185192 1.9800701 -4.0173035 -11.1460495 -8.347382 -6.0539675 8.133711 11.148177 -9.028282 6.751768 0.24655113 8.473609 0.1981974 8.866425 -3.195959 9.93001 -4.295232 1.963507 -6.2999067 0.69127774 3.2498295 5.5207815 4.386043	Lucifer yellow dye is an organic lithium salt. It has a role as a fluorochrome. It contains a lucifer yellow anion. It derives from a 4-amino-1,8-naphthalimide.
107948	4.199208 4.5662146 -1.1399242 -2.1731775 -7.154329 -2.5982585 -3.4012299 -1.0126905 2.6296675 7.077366 9.238204 -4.4310393 -1.734945 10.115015 2.2099245 -1.718396 15.054964 -2.2667322 -11.453985 2.7436125 -0.5237175 -11.931874 -6.842107 2.0168636 -7.9472523 -0.66605973 -0.026334018 12.235923 0.2664337 -7.0530906 2.337084 -0.4739563 -2.727295 6.8467846 12.596959 -0.2813902 -1.229595 5.6145773 -2.4471297 -1.5441562 -4.5838747 4.0739555 10.811034 -6.3590393 -3.0703943 -2.2180443 -0.5648092 0.07977508 -1.0758822 4.980592 7.476268 -5.9439387 5.231841 2.0379846 2.6162562 9.552017 -2.9865005 6.511963 -2.3418021 -0.38084373 7.364204 -5.3889894 -3.5091617 14.553461 -4.895642 -1.8609309 5.2104516 4.7204175 2.762622 -4.847505 -4.5914245 1.4376885 -8.667396 -0.83861476 4.672691 -1.740936 -3.9764652 10.704009 3.8235862 6.538898 -4.6901293 -1.1487864 -1.3059876 9.676528 1.9016929 -4.327626 1.9227636 -5.761367 10.512194 -4.080726 2.1070611 0.659585 -3.3905714 2.5599558 -3.1296504 4.390826 2.2184677 4.3217382 -3.7577798 -3.9178681 3.5793943 -10.713879 -6.397673 0.21009338 4.505004 6.1049733 -4.158131 -9.0108185 -2.528253 7.174337 -6.748988 4.2060757 0.46298236 -3.341543 7.095143 -5.2821255 -1.7042993 -1.5197282 6.212794 8.720825 2.3145652 3.1704154 -1.6594532 -1.9926281 7.9943843 -12.805516 9.607141 1.4387555 -2.3224614 8.045511 0.20237823 0.744066 -10.183913 4.5194654 11.095461 4.188202 3.42606 2.464628 10.843786 10.110008 -3.7695084 -2.1039665 -0.7907844 3.6922266 3.5709977 -7.797311 -7.674607 6.1375074 -5.886771 -2.9825099 -4.999422 -0.15161647 -9.673802 3.6505308 5.1202846 -2.5876184 3.5024748 5.2862167 9.19467 -6.745186 -5.7928686 4.31207 -3.9807787 -3.7704954 -7.452362 1.5264094 11.479326 6.2327404 -8.970307 -3.0031092 2.3193023 9.551347 -0.30617762 1.4774787 -4.2878165 -3.1768422 0.7334563 7.240171 -1.2475686 2.1681685 -4.776616 1.9884782 -8.840861 0.27465126 3.7400062 -1.6579992 -8.885562 2.881648 2.0165381 0.9106908 8.225282 5.612738 2.9912243 -4.329869 5.7744293 0.35476542 9.721946 -1.4935616 1.9219934 4.138264 1.4447455 2.0864954 3.8525028 9.554555 1.3456844 2.5057814 6.469897 -0.18197834 4.0332828 5.1259046 0.76546407 -0.75218344 -4.1111026 -8.486365 3.3037372 0.64610237 1.1604432 -2.6278126 2.3777153 4.046986 3.8224826 -2.2999582 -4.635534 1.0265346 -2.718131 -5.9902687 -2.7704763 1.2487786 1.6390275 5.298953 0.5729592 1.5798055 2.9915729 -3.4123662 1.2871909 3.235434 4.178793 -2.1218174 -5.834796 -10.7149935 -3.4236271 1.8755766 -5.8292856 0.7048347 -5.0292406 -2.5603077 -0.40164265 4.728142 -4.9913564 -5.0249596 2.5936625 1.8204201 -3.7847629 0.31077033 2.185629 7.1044574 4.408861 -4.559639 1.760099 -0.801398 -7.1959763 0.4492026 -4.8249373 -1.4224483 -4.706575 -3.3521097 2.9057481 0.29342046 6.0807333 -2.3691666 0.71597457 -3.1225903 -0.96484166 10.22264 4.8775992 0.25799805 -1.4124485 4.0675144 -1.5778675 -4.757332 -12.611186 -2.6621487 -3.2723224 2.7909324 0.23902866 -4.309932 -9.174492 -1.4687583 9.697158 4.942003 6.413846 -1.7021921 13.652337 4.862174 -3.8206847 -12.355521 1.8083287 -2.7141628 1.6925373 6.995782	1,9-dideoxyforskolin is a labdane diterpenoid that is the 1,9-dideoxy derivative of forskolin. It has a role as a plant metabolite. It is a labdane diterpenoid, an acetate ester and an organic heterotricyclic compound. It derives from a forskolin.
122283	5.5587068 20.307653 3.9563024 -5.23487 6.9732842 -23.651745 -2.674438 14.4720335 5.8160024 12.690972 14.396408 -13.38297 -1.0738235 9.100798 5.7311754 -7.959102 8.139543 -1.5891337 -32.531857 14.293443 -19.02336 -17.454784 -18.592037 -14.773686 -15.710665 5.96417 4.0276184 16.562946 -6.8075795 -14.080595 -0.24018142 0.16232428 3.7753685 15.822757 18.304098 7.189518 4.4290333 17.730297 0.8932315 2.819331 -12.4515 1.9489965 -4.8199964 -8.15992 -18.79512 -0.02043356 7.644969 0.21806715 -1.7553456 9.820341 19.334064 -0.7045535 11.556154 11.129875 17.65382 -4.280192 2.936812 -1.0506859 -8.478806 -13.062291 4.6127005 -11.816563 11.930272 16.262863 -5.6392956 -0.9477562 5.795397 1.4701102 5.316226 4.5324836 0.58414197 7.9569316 -20.995539 8.554874 -0.39578137 2.635452 -17.728079 9.104408 5.2860904 6.0790243 -7.627929 -9.36619 -0.98466533 9.016877 1.7516782 -2.5957925 12.123132 6.3234563 15.526325 -10.156979 -4.5654874 -1.8836234 6.9350276 4.1380415 -5.8399196 -0.13374093 14.687343 -2.514672 6.1773567 2.2932532 9.685375 8.495148 -11.599571 -1.7096465 -0.61881685 -2.3932514 1.5884045 -0.20790575 6.673733 21.3824 -17.354996 -4.797898 -11.536517 -2.8336434 13.202273 -2.6207595 -2.5838165 2.095068 12.651634 12.550284 16.223452 -1.3504567 -24.66905 -0.63112634 10.778519 -20.298538 28.05189 14.026755 -3.748135 20.531076 12.55647 1.6579709 -18.034927 19.482487 26.6934 0.77854306 7.3983293 0.48417774 26.69995 17.024601 -1.1925521 -5.4376874 4.2301636 16.288336 26.76267 -22.008821 -6.9196444 25.342999 -23.518335 4.7044287 15.912535 0.47099358 -23.829525 4.3150544 -7.5048003 5.404969 19.906801 20.393978 23.541721 -12.47222 -14.28592 0.81213254 -22.333775 -9.339846 8.262076 -11.387545 30.326912 11.257398 -15.770966 -2.4766116 7.034076 11.861261 12.501207 -6.1142693 1.3821226 -6.0545607 24.1182 9.500453 -1.7358024 -3.5113606 1.6162261 -2.8711672 -6.6434703 -1.3944242 15.707194 1.5663066 -1.7790872 -4.3887777 2.2132363 -2.200592 15.375171 11.157134 3.8579543 -4.941085 -4.706326 7.392216 2.9175746 -3.4792004 -2.998427 -2.1353626 -7.4737554 -10.549627 12.164833 16.098867 2.3902907 4.041856 2.2579322 -3.4640625 11.651528 13.503497 4.5041723 4.765234 0.2898329 3.7352529 1.6043661 12.585817 -5.8198767 8.19637 12.278487 -1.2004908 -3.728168 -8.785474 -8.102074 8.604897 -15.711739 -10.072517 -5.794719 2.1051016 1.7122704 -2.8008175 -0.080265984 12.063413 -6.9637914 -5.4983263 -0.8301588 2.4149005 17.411823 -3.787993 -3.5246964 -5.273599 5.996075 0.7422736 -1.3742228 -4.6559753 11.853625 -2.9724665 1.5964248 -8.8097725 -3.7239676 -1.7688681 14.127713 8.026928 4.953061 0.5724018 -2.2519093 8.188105 4.379419 -19.761532 -5.3223767 -2.9538598 -2.9501233 -9.188594 -5.0714636 -2.5611377 6.4133716 -3.640974 8.669184 2.6801095 8.810966 -6.4285784 0.29579917 5.818674 13.171793 -2.437646 21.840277 5.384272 -3.5265417 -12.765635 -0.17137396 2.5228174 1.5928377 -6.0676947 -7.4896336 1.1092995 12.277937 -10.112854 0.09824324 -6.979087 9.118283 -5.578571 14.359931 -4.469389 15.381628 -6.1110635 2.474872 -17.690142 -2.7570477 8.418324 6.586997 7.338316	Butyryl-CoA is a short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of butyric acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a butyric acid. It is a conjugate acid of a butyryl-CoA(4-).
131906	-0.06921346 8.979312 -3.6154118 -5.4486876 3.1329641 -7.7176037 -12.795245 5.9692235 -7.596535 3.8393412 8.555855 -9.2142315 -1.3583792 11.429159 2.7795663 -2.523498 6.371478 1.9701765 -9.903925 7.3421783 -8.161734 0.12906682 -4.496992 -12.558446 1.347465 -0.5625644 0.7895504 11.456811 -4.9622893 -4.7026844 -0.45102638 -1.6485269 2.9196968 6.4019566 -1.5059283 4.223257 5.680461 5.082458 -2.0406165 -1.2499545 -5.4536967 1.3709257 3.9086056 -4.406651 -2.6826684 -3.568555 9.541494 -8.180363 -0.58878595 1.9300075 7.7734528 1.0370045 4.085362 1.5639527 -5.2862134 -1.1836295 -3.7739954 -6.4212046 -6.6078687 -1.472503 1.903183 0.16190808 -2.3405464 3.2331574 -1.3822516 1.8129815 -1.2918448 -1.6548593 -0.8536675 4.7509284 -0.12719434 1.3965204 -0.7985072 1.6149117 -2.6402907 -2.5171359 -1.9447389 10.275686 10.552567 9.88376 -0.2872715 -8.141455 0.2316915 1.136765 1.3809183 -5.8715506 1.0517929 -1.219621 13.674849 -4.5268264 -3.833749 -8.133918 -1.4409529 1.3211833 -1.337887 3.4765353 -2.7566137 -2.0099432 -8.876253 3.5445879 -3.60825 -5.872619 -7.371679 -3.2504048 3.106921 4.089252 0.33997747 -7.0190835 0.53057134 5.3145146 -3.9067917 -4.774018 -5.4753304 -1.8841598 11.73195 -6.8197618 2.152727 3.001975 1.298154 7.6296253 1.5725886 -3.0049405 -6.794661 1.1762718 9.30444 -9.43593 8.27291 9.792887 1.2850245 4.7587433 7.9532213 -0.24295206 -13.660482 5.8163667 9.52664 4.3400764 -2.791865 -4.707451 1.7529069 5.9188037 -3.3175492 -0.22902673 2.6095066 5.937188 11.142793 -7.651286 -4.340148 5.4524918 -8.222187 3.65957 10.981647 -6.720092 -9.114135 2.2174273 -4.122905 -0.019158915 5.1596174 1.4542809 3.6027849 -8.4498625 -3.7548885 -3.8138282 -8.641033 -4.7775655 6.026355 -7.448254 14.442527 5.264558 -5.675938 -4.185133 -1.8759422 -3.6099405 8.987596 -1.9594157 5.865339 -4.210873 4.3762097 1.5859462 -10.499493 -0.42943317 12.759914 0.9246099 -6.3056493 -0.69388145 6.890286 0.76645136 -7.246908 4.0546837 -2.5482109 3.5923185 12.022498 -4.641926 0.7252531 -2.6029701 -8.558427 -2.859698 3.1980963 -0.6888137 -0.4796314 0.7924686 4.1628113 -10.735047 1.0668666 2.7433867 1.4623505 4.224953 2.2358649 -2.2671835 7.1597347 6.266513 -0.7774567 6.920079 2.7082233 1.7268536 9.046582 1.3289211 -2.9151733 -0.21679062 -4.64985 -1.8433301 7.622323 -10.641293 -10.644322 -7.478111 -9.55705 -0.51857316 6.318902 -2.4682343 1.8393333 -2.408755 1.0161487 9.475148 1.774852 -4.3132973 -1.293247 2.4319453 -3.039329 2.6900706 2.655293 -1.5103343 2.4117696 -7.427631 -7.2535515 1.0156962 -3.6163628 -4.1425114 6.247581 2.1890242 -8.507074 3.8129897 8.301307 8.640718 10.303147 -1.6900129 -9.232374 0.7578409 5.8218603 -6.2754292 1.0687908 -11.336906 -2.45723 -4.1132703 -7.4786687 6.607563 -8.446233 -2.1681578 -4.659813 0.5425233 2.5832827 5.3895044 1.7224995 -2.0375109 1.4756778 9.855457 16.227528 -8.1864195 -0.07220031 4.369905 -3.56152 -1.0807925 -12.65053 -7.695891 -7.8325634 7.948308 5.1041226 -3.8868341 5.46049 -1.9601392 4.378476 -2.4339051 2.8756816 0.12410719 12.311494 -4.3956647 3.2176332 -8.536646 2.4357238 0.5470384 1.7025424 7.18029	4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide is a benzamide obtained by formal condensation of the carboxy group of 4-fluorobenzoic acid with the primary amino group of 2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethylamine. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has a role as an anxiolytic drug and a serotonergic agonist. It is a N-arylpiperazine, a N-alkylpiperazine, a methoxynaphthalene, a member of benzamides and an organofluorine compound. It is a conjugate base of a 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide(1+).
49835951	3.4870813 12.951355 -1.104737 0.95470196 2.7656932 -13.55795 -1.2239558 8.95354 8.912967 4.866594 5.28721 -7.9063644 -2.266297 11.836098 3.6652174 -0.57001305 4.9015326 0.36629194 -19.41056 9.064204 -8.597825 -8.11245 -11.625346 -3.8514252 -8.901017 -0.5063997 -2.1892467 8.935977 -0.77650744 -6.147343 0.18862101 2.432042 4.698758 6.5673456 12.235943 2.0321198 2.0465243 6.7500715 -0.073070034 -5.0825214 -5.6183095 4.226232 -2.1405487 -4.545698 -7.529347 0.700116 4.2006354 0.100762986 1.476026 2.9026804 8.688925 -4.5177245 4.728434 5.5112424 6.5024905 -4.3829856 -2.4211707 -3.1200793 -7.536136 -6.3853555 1.0801466 -2.3056989 4.322179 8.498655 -4.2955604 -0.404253 0.008312397 3.0819547 3.301141 1.1759614 0.6209992 3.142217 -10.454979 2.8228686 0.5720731 0.63087916 -10.06828 8.962827 4.239719 4.2754383 -1.7656924 -6.475002 1.7022756 3.705637 -3.8800282 -0.81111705 9.28226 0.98187435 7.205517 -7.793857 -2.5560923 -2.555584 3.107802 -1.1652348 -4.89069 1.3581901 7.671472 -3.3755388 2.8730524 -2.3008568 4.337239 1.924906 -10.284238 -1.5487437 4.5784693 -1.0305859 3.908428 -1.4724858 2.388496 8.616855 -8.067202 -1.9701426 -1.2469425 -2.5989676 12.476682 -3.9863796 -0.30679664 -0.30098757 9.924587 5.8889856 8.680987 -0.5503875 -18.886307 -0.24084401 7.62608 -9.279183 15.888226 6.527562 -2.835975 9.234876 4.2844396 3.5259633 -12.765818 10.50534 18.273483 0.78541076 8.4357395 -1.135745 10.866986 12.131562 1.7010634 -2.6674485 1.3620381 7.850244 14.0573435 -4.8236413 -4.1250396 15.274195 -12.73885 2.4611146 10.145466 2.4928281 -17.908182 -1.1384976 -2.7465312 2.912401 13.485912 9.643327 9.650715 -6.618621 -5.338814 -0.30707136 -15.18051 -2.3177545 1.8672656 -8.849385 18.875366 4.118784 -6.3536124 -3.4694502 3.9617865 2.5360012 9.542231 -6.1713896 0.5246684 -2.339243 9.480704 2.0410748 5.8660946 4.9739676 -2.6550386 -1.4103045 -2.231877 -2.5256808 8.799766 -2.6500406 1.4361767 -3.4509714 0.70899445 -4.9404387 10.370423 4.377517 1.6024865 -2.365567 -4.41275 5.5243754 0.9667686 -5.3817434 -4.509445 -1.1856792 -0.8116767 -5.506559 8.180881 7.4750705 6.048793 4.9836426 0.61396235 -4.969283 6.817678 7.838498 3.2470388 4.4642425 -1.2912067 6.0044923 0.5479958 5.916548 2.2827685 6.4608216 3.310796 -2.9841988 -3.26671 -12.686353 -3.5878925 3.4352396 -5.856172 -8.049107 -2.5416923 -4.2959704 2.7430508 -5.2820263 -0.35504043 5.869202 0.036566913 1.6948838 -3.5247562 -0.071133375 8.194367 -2.453342 -1.8570542 -4.044639 1.2534847 -5.8674793 -3.836395 -0.8213787 6.315213 -1.3859361 0.7094227 -3.5472338 0.7882573 -2.3712575 5.8355384 2.9277232 2.9993596 1.252818 0.23482388 6.6004486 -0.5491382 -13.648748 -3.2532582 -0.96805763 -4.3331165 -3.4654377 -2.5291862 2.2108912 -0.37432337 -3.0127015 2.1372235 0.3450409 0.86059225 -0.52986217 2.032148 4.5071425 4.626723 -4.3123784 13.175269 3.925248 2.147274 -7.9136343 -0.66749555 1.3506098 2.843029 -6.7408752 -3.9538465 0.617198 2.7256932 -10.847394 -0.969519 -4.184259 3.4366696 -4.173958 1.898816 -5.1601143 9.067931 -4.814448 0.88100356 -6.6118336 -3.247403 3.1671107 2.4657786 3.4799387	8-oxo-dADP is a purine 2'-deoxyribonucleoside 5'-diphosphate that is the 8-oxo derivative of dADP. It derives from a dADP. It is a conjugate acid of an 8-oxo-dADP(3-). It is a tautomer of an 8-hydroxy-dADP.
71768112	-4.297068 17.698973 8.757412 -3.3665118 -2.4943247 -40.62899 3.2309985 -0.78821164 22.768946 9.021494 0.45922357 -10.106788 -20.210588 12.978404 9.563825 -4.3982224 12.405091 -15.572119 -49.312576 24.30843 -12.151225 -31.733147 -23.560118 -10.198932 -17.742443 5.427552 6.0070443 13.784793 2.494233 -12.209905 5.65547 -6.7454867 4.8886604 18.62584 34.740627 1.0235958 -10.656005 21.850746 2.3465836 0.68285275 -23.812588 9.428522 -1.069171 1.0813196 -6.39796 0.49436784 -2.616372 15.58882 -4.9248624 41.32905 14.875136 -6.6256957 19.052069 3.2027223 27.52391 3.3183324 -7.0869493 22.154156 -7.584494 -5.046596 9.860088 -16.129194 2.3157966 15.979486 -12.936114 -2.6176412 10.841742 8.570805 -1.2729758 -14.648883 0.46321702 10.104522 -20.10933 8.063222 1.284908 -12.318523 -31.171873 24.137667 -1.0501928 6.6390615 -18.68874 -14.933501 -9.51192 7.108485 12.453261 -6.751881 18.15468 5.980345 17.996971 -6.4294724 -0.43106905 -2.1205733 -2.318178 6.290266 -3.3815737 -6.4623075 15.6566 5.6077094 -2.276873 -7.6313305 20.155096 -2.821759 -28.093859 -2.8291752 18.689573 8.53384 -4.1285944 4.490101 2.449853 10.389953 -14.255875 11.432894 8.966439 -4.581875 31.847338 -19.3495 -10.584463 10.511534 20.753584 16.453238 16.78392 8.320163 -25.242533 -6.846042 13.395515 -38.106415 30.359842 18.581316 -25.098232 15.908799 -0.5909057 9.271676 -27.285837 32.14624 44.805275 8.278965 10.300102 -5.9027233 33.921597 26.952684 -17.045221 -0.85999596 7.2132664 9.936675 43.368027 -18.738453 -16.875614 32.67693 -23.87851 4.796033 15.651417 10.029106 -20.571026 7.625594 1.332625 13.244076 38.613373 22.007854 38.18129 -9.179388 -36.150528 0.12844215 -17.485352 -1.3331083 9.887379 -5.737392 57.750477 13.723525 -22.45402 -0.3975668 14.824333 21.70447 17.475388 -6.9628205 -7.8686624 2.6081283 28.674177 27.10382 -7.4252205 -4.0410485 -21.61371 2.2728376 -22.236694 2.907032 3.6834104 -5.803686 6.0993547 -14.575142 8.4872265 -1.1689587 14.615374 12.591435 5.4354486 12.201803 2.1934536 15.90394 7.552593 2.586403 5.1822095 4.4380827 2.3313284 -0.7092091 12.1548 28.069641 11.993272 -2.4326704 -3.164117 0.03885919 0.25128976 17.530321 6.524303 -4.956126 -16.213972 -9.026993 -7.7043204 15.412456 -5.101297 -0.34849846 11.141406 -10.894251 -4.1764574 -1.9047042 -1.521353 21.08687 -11.460783 -19.198236 -19.155054 9.325325 7.6377325 11.08331 1.1606419 5.7626977 5.3581896 2.885766 -3.0680757 1.2698497 21.536404 -0.15692438 -29.151913 -15.481308 -5.8095393 -2.760054 -2.309849 -3.745062 17.96634 2.9294417 0.8418561 -12.869876 -6.449849 -4.097147 9.656606 6.324277 -13.439972 12.232236 13.423355 15.354472 1.3677971 -28.772738 -12.071347 8.100179 -15.719026 -14.189418 6.2060723 -1.6884184 4.4819455 -9.454565 15.570439 9.2754755 20.409441 -6.3246355 3.2172499 2.4983265 -0.7955525 2.6046991 31.84082 29.51087 -3.6298928 -13.492951 12.37158 12.072465 0.15793765 -5.1614895 4.508008 1.1841383 20.272205 -18.680246 -14.30459 -6.689914 25.475872 6.9345374 11.435217 -14.976764 37.754333 -4.4734488 6.6026883 -32.3499 -4.9317217 -9.387521 18.980646 9.619084	Alpha-D-GalNAc-(1->2)-beta-D-Man-(1->4)-[beta-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo is a branched amino pentasaccharide consisting of an N-acetyl-alpha-D-galactosaminyl-(1->2)-beta-D-mannosyl-(1->4)-alpha-D-mannosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid tetrasaccharide chain, to the alpha-D-mannosyl residue of which is also linked beta(1->2) a D-glucosyl residue. Epitope of Francisella tularensis. It has a role as an epitope.
193872	0.15049143 1.218128 -0.2220498 -3.4982727 -0.8973306 -3.522352 -0.63349044 1.6637985 -2.0969362 1.1671752 1.857317 -3.7863665 0.8939121 -1.7376989 -0.64431036 -2.3011563 0.09748503 -0.9742706 -3.3402786 2.1243293 -3.4406981 -3.0472207 -0.9052925 -4.2707953 -1.5360135 0.8370478 2.3670547 2.724925 -2.1881204 -3.505526 -0.005224526 -2.3606424 -0.80393183 3.9146204 2.0135083 2.8350859 -0.32257414 3.523963 0.03193055 4.2079697 -2.1153388 0.123308 -0.46126863 -0.849208 -4.12953 -0.51609814 0.39417368 0.8332212 -0.28621435 3.5867765 2.8864427 1.0988399 0.8335919 2.9415755 1.4708856 -0.59389246 1.955871 0.5466566 -0.46560788 -1.8292406 -0.3177827 -3.0702817 2.5942852 3.468739 -1.4089836 1.1649985 2.4493399 0.8865993 0.29409516 0.85219395 0.3039863 2.4618692 -3.5112314 -0.07526377 -1.2385136 -0.93745273 -2.3236074 0.44571978 0.4469217 1.8933079 -2.503983 -1.5347908 -1.701263 3.2976928 2.2666771 -2.597903 -0.9168423 1.1989336 3.3102753 -0.5712156 -0.40154678 0.7726895 -0.17017595 1.9741905 0.21153475 1.4033021 0.5162875 0.058587983 -1.0982282 0.14193317 1.1123291 -0.18977594 -2.2087662 -1.1560941 -0.74095196 -0.56348217 -2.0272915 -0.1739501 -1.2991052 2.7146552 -2.119328 -1.9843345 -3.0755644 -0.43735752 0.6002445 -0.7744596 0.9742571 3.0776377 0.36182174 3.006606 1.8868172 -0.11861889 -1.564527 -0.24008344 1.272973 -3.1356456 4.0808053 3.2364557 -0.5363684 1.2731289 4.6933956 0.070028305 -3.2676172 2.7175922 2.9228656 -0.56875557 -0.20474997 0.69549024 6.277001 0.6645934 -1.3711168 -1.1163409 -0.71827817 2.1194487 3.1305125 -5.386036 -1.2479076 1.909984 -2.2100084 0.43424976 -0.013892159 -1.0064214 -3.1898513 1.5701404 0.16478994 -1.042349 3.2639759 2.524022 3.4369726 -1.6389458 -4.633859 0.1218168 -1.3125098 -3.0252538 0.7869775 -2.6616187 4.65759 2.3815062 -3.4190545 0.2631653 -0.9173607 3.0024881 1.1951472 1.6433938 -1.1799811 -1.0834053 4.561675 4.76852 -3.877135 -4.7841425 2.5112638 -0.54559726 -2.579305 1.890414 2.9295523 1.1245278 -2.0052195 0.567589 1.1557169 2.962753 2.4846292 3.2534952 0.5834055 -1.2562684 -0.3793875 -0.30494827 3.1441174 1.7075355 0.8066822 -0.38379267 -2.1546884 -0.7915825 1.1366484 3.3866913 -1.8950477 -1.0514065 2.3983552 1.2043517 1.8971823 2.3737237 0.51310235 -0.00036033988 0.5380767 -1.4698303 1.9411855 1.043569 -2.875751 -1.3168223 1.5693443 0.07098143 -0.5547061 2.4170225 -2.648023 2.3336694 -3.947078 0.91620857 -1.2830913 2.7296486 -3.0731354 1.6561719 0.32285705 0.9539746 -3.0221677 -2.31061 1.9935706 1.0394853 2.2740822 -0.45743036 -1.038293 -0.26002887 0.46138066 1.3809488 0.47240946 0.23909482 0.86516786 -1.7990766 -0.12002355 -0.7210878 -2.758779 -0.11543241 3.8632371 0.98679596 -1.044945 0.65368617 -1.3517174 -0.5185065 2.6797469 -0.48213005 0.2070058 -0.51895404 1.2334983 -2.6996028 -1.2094496 -0.51639587 0.3260634 1.2981279 1.6144544 1.0604756 2.6212306 -1.5138268 -0.121361375 -1.1586562 1.8772638 1.8686357 2.4246683 -1.0539083 -0.8856429 0.122708954 -0.4241839 -0.8892881 -3.12107 1.3966897 0.8326403 1.3382922 2.9948184 0.2792079 0.3000653 0.036127344 2.188961 -0.8204467 5.1302066 -0.61854166 2.8285828 -2.0419526 -1.3764964 -4.538573 0.072269365 -0.024040677 1.8281596 2.5276513	N-(2-methylbutanoyl)glycine is a N-acylglycine that is glycine substituted by a 2-methylbutanoyl group at the N atom. It has a role as a human metabolite. It derives from a 2-methylbutyric acid.
17935379	-1.5275799 2.3373213 -0.6911819 -0.8187508 0.82909316 -2.8354578 -1.5787722 2.1126032 -0.2728547 0.8656599 0.18828177 -2.6018639 1.0410731 2.1062474 1.1971955 -0.416162 0.5079438 0.9036521 -4.2090826 2.4517465 -2.5577285 -1.3975381 -1.154617 -2.7348871 -0.8972582 0.1628198 -0.9789528 1.8558879 -1.5377104 -2.7700696 -0.60076547 -0.48481786 2.1622055 1.7514997 0.94170976 2.2296693 1.1250025 2.520432 0.5839181 1.8872986 -1.2141764 0.37861088 -0.110926434 -0.5156764 -2.4241967 -0.6877124 2.1000855 -0.5373361 -0.3416028 1.2595176 1.8738358 -0.10716429 2.4112542 2.1929767 0.31724414 -0.9991642 -0.034916606 -1.7959193 -1.4319872 -0.84570616 -0.67340636 -1.8658211 1.1188234 1.8944418 -2.0563402 0.3869542 -0.83007747 0.45850348 0.2414059 0.6386651 0.1207411 1.944283 -1.4554677 -0.89777124 -1.0334052 0.37086397 -2.2612464 0.86658955 0.918181 2.9697578 0.7058377 -1.0965755 1.3639231 1.8035514 -0.8646026 -0.09612021 1.0154953 0.4753587 0.96840817 -0.9977385 -1.978792 -0.7720602 0.26048097 0.4617151 -0.11888732 0.7691033 -0.7978145 -0.3568799 -1.7100489 -1.2837436 -1.0798756 -1.0400531 -2.3472342 -2.093628 1.0766202 -0.72933054 0.75045943 -1.0427138 -0.44137302 1.9420093 -0.15049163 -1.8203974 -2.2731898 -1.6418755 1.8160698 -1.508175 2.5984647 1.5163784 1.4241434 2.262879 1.4694659 -0.5498438 -3.3727343 -0.39764112 2.2254393 -2.0026245 3.951571 1.7077931 0.789049 1.2502366 2.802655 -0.040584534 -2.8299778 1.3498082 3.7260122 1.0355817 0.008560047 -1.7961085 4.155789 2.9298615 -0.7628979 0.3652153 0.40488783 2.878676 3.4786198 -3.5455668 -1.0845314 1.4949623 -3.4473314 1.7226357 2.517695 -0.20711964 -5.55781 -0.12197835 -0.18874949 -0.69038135 3.2913785 1.1482213 2.893734 -2.583581 -1.6369817 1.0027632 -2.3338354 -1.4030151 0.8433973 -3.5392144 4.227377 1.1455543 -0.31357673 0.3249206 -0.5960905 -0.79420555 2.9371839 -0.78310055 1.0349581 -0.94832855 1.4224263 0.5902709 -0.52234495 -0.89418536 2.9829793 -1.6671616 -1.1123122 -0.65996754 3.9706535 -0.7355991 -2.429098 1.156229 -0.84911597 -0.2101042 6.131864 1.1674004 -0.16458227 -1.1663945 -1.7572323 0.34771183 1.0005941 -0.36392984 0.10449487 -1.7884408 -0.23583823 -2.6018417 1.4791349 1.797944 -1.0620412 1.5739654 1.0680115 -0.33513793 2.7290409 2.611961 0.35027748 2.9139893 1.8403453 0.4872743 3.4187248 0.8035661 -1.7694405 0.2561253 0.32511425 -0.87142515 0.3837831 -2.7848873 -2.3128123 0.36800623 -3.5154488 0.21638063 0.85725766 -0.7921272 0.48745447 -1.486468 -0.83185583 2.1780708 0.12583458 -1.394136 0.097685896 0.47196397 1.1550684 0.3523115 -0.086336344 0.22724493 0.99802077 -2.2699559 -2.430338 0.47159058 1.2226841 -2.3057036 1.2750604 0.39341247 -1.6678681 -0.39674062 2.8214228 1.1533293 -0.016557723 -0.13600127 -1.7164669 0.50905675 2.4538636 -3.525578 -0.41924343 -1.8323971 -0.45746762 -1.8550848 -1.7999063 1.0806433 -2.411932 0.22795679 0.047066987 -0.44770628 0.6917892 0.55380744 -0.42843115 0.83621085 1.9200959 3.6622941 3.8889008 -1.6594756 1.0693964 0.35514367 -2.261602 -1.3622577 -1.6346695 -1.4947839 -0.76232886 0.99661076 1.6535063 -2.4307845 0.8847655 -0.3616944 1.7728331 -1.9900838 3.3101127 -0.08618944 1.782125 -2.02833 0.02062893 -1.5491667 -0.026220713 0.40794182 1.8798497 1.1798925	Imidazol-2-ylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-2-yl group. It has a role as a metabolite. It is a member of imidazoles and a monocarboxylic acid. It derives from an acetic acid.
91935900	-13.425281 48.024815 -26.006027 -34.76773 2.9042287 -70.6066 -26.876945 20.607574 -36.45073 22.046387 15.223309 -70.46251 -3.2604742 -12.906839 -20.97097 -24.47489 3.5628507 8.006123 -68.60604 29.504265 -57.05893 -35.380623 -31.77486 -64.455055 -27.097633 29.734934 23.221722 47.0186 -37.652523 -53.802887 -4.130984 -26.715391 9.461361 56.381016 33.905514 26.91995 -26.535212 19.361597 -7.7753386 50.51216 -14.845506 -0.75205433 -13.65894 -2.3296294 -77.76059 -22.435595 7.7881136 27.20214 -9.564583 46.988503 34.10529 9.926302 14.205363 33.975677 20.6563 -12.255038 23.059343 0.42139038 -18.993866 -21.055038 -4.117092 -15.422236 41.787323 41.339394 -39.475285 21.417444 39.282753 41.36564 -2.3137941 4.040487 2.3747 53.615463 -66.31719 -14.931878 -14.274143 -23.092918 -51.31437 29.265442 32.88964 68.34457 -38.579597 -51.28423 -16.800552 68.040344 27.507126 -22.89676 22.461637 21.113737 72.630196 -19.595022 -8.64112 -8.740307 -13.980402 37.023518 -25.661654 26.033667 -0.6750201 -10.257312 -33.432064 13.184817 7.7459054 -4.2413254 -59.75459 -28.09505 43.298805 -18.538713 -6.4295554 -17.644726 -7.5685678 76.08215 -48.811146 -41.12443 -61.442764 5.7506294 48.427456 -34.522877 31.210943 27.583988 26.200045 61.776897 27.977856 -9.317679 -63.23461 -13.643537 57.824623 -79.42136 101.20576 70.06796 5.9253626 50.092403 89.99282 -19.4542 -59.75183 68.86639 74.34787 -9.000162 -0.28053463 -10.407967 83.865166 29.390808 -18.365501 -32.612877 17.817066 62.64927 91.04331 -60.479923 -24.018356 61.862946 -68.744576 0.24660112 34.30102 -5.4415193 -69.66533 12.439496 -10.983487 -11.681493 77.23208 29.853922 62.076813 -55.311527 -69.36764 5.248768 -69.19028 -45.5003 27.35579 -51.740948 105.00296 45.93091 -41.598106 -22.376825 -31.875795 40.34246 41.38236 -7.324921 2.7394943 -44.701008 72.05278 83.32409 -79.70992 -63.773746 40.78854 -10.251373 -42.617683 -3.2357385 58.486996 0.0946773 -18.54006 22.565723 41.68406 30.760868 82.772255 51.332527 21.205458 -31.827784 -43.86872 20.567524 29.460714 29.005615 12.392419 -9.027027 -26.940498 -65.12192 30.313868 55.749435 1.0082548 -5.978158 34.432224 8.044177 24.95038 35.03602 21.979914 19.612543 21.881006 -16.736729 43.176342 34.325874 -41.42161 -8.046469 6.0137124 -4.789412 29.945099 -28.13801 -39.507725 7.3261757 -92.92002 -10.43182 -7.4446845 -9.259304 -49.672073 20.44012 -3.9352744 24.000717 -37.906567 -17.833324 13.165489 20.283762 43.12173 -0.78944063 5.2877946 1.3555781 30.505058 -19.709625 -19.342688 -0.6307168 5.9550195 -40.3854 10.262074 -6.017027 -24.05551 29.89931 82.552414 33.232952 -15.976592 32.138172 -32.833515 26.467806 65.64693 -56.389492 8.559602 -27.48733 -1.4400184 -55.714725 -47.295742 2.338697 -9.607875 -0.711778 16.200993 33.405766 56.811214 -4.3885994 -19.290064 -9.046372 12.012787 48.23861 62.033062 -24.764093 2.1010327 7.6123943 -23.154959 -30.23732 -66.715034 -28.800035 -24.787943 24.64067 63.532875 -27.151165 3.1512496 11.419528 51.36774 -16.88554 55.405888 -30.512438 67.248055 -22.550316 -2.810135 -61.566925 27.485 -4.369403 23.102142 35.564106	Somatostatin-28 is a heterodetic cyclic peptide consisting of somatostatin in which the amino terminus has been acylated by the fourteen membered peptide Ser-Ala-Asn-Ser-Asn-Pro-Ala-Met-Ala-Pro-Arg-Glu-Arg-Lys. It has a role as a fungal metabolite, a rat metabolite and a mouse metabolite. It is a heterodetic cyclic peptide and a peptide hormone. It derives from a somatostatin.
9869929	-2.1949697 10.405331 -2.1176255 -7.4629617 3.879186 -6.274329 -13.18442 6.4986978 -3.3277547 5.243748 10.331821 -10.969641 -0.5414829 10.605333 4.7331743 -2.468497 4.216111 1.2229981 -15.175843 8.015359 -9.864046 -2.7221708 -7.0420985 -10.509812 -4.4145103 0.41341522 0.9010606 11.446348 -3.0605567 -6.3480787 3.0959127 -1.574473 4.999489 7.9873695 4.0609455 6.725969 4.6407127 5.829296 2.0274575 -1.7993969 -5.350314 1.0621549 0.8381759 -3.460186 -5.12874 -5.4368324 10.2482195 -5.6718965 -0.35316533 6.8380585 9.11439 -0.8543451 7.72761 5.4066 0.6292244 -0.97867423 -1.2347571 -3.1353335 -8.132425 -3.4858863 0.7792406 -2.7695386 1.1488916 5.6179285 -2.4306626 -1.2492514 0.28990453 1.9940002 -0.9550083 4.7794766 -1.5920545 3.1923857 -5.75328 -0.54582024 -3.2963614 1.1542794 -6.1086125 10.251685 8.850642 9.473834 -1.8395705 -6.6402545 2.532066 4.1517096 0.46860757 -2.3566344 1.822808 -2.1299825 13.503225 -6.12391 -4.648932 -6.75171 0.83129126 1.6512465 -0.47014868 2.5520096 -1.586968 0.00043981522 -6.311249 1.0788542 -1.2084576 -4.4157233 -9.650473 -3.7857704 5.9904523 1.4359343 0.6028676 -5.033574 0.12815768 7.4939747 -6.11907 -4.8641577 -5.930182 -4.179305 11.733202 -7.5817804 3.7399313 5.105325 4.355425 9.0252 5.713313 -3.360543 -11.070644 -0.35024622 12.056336 -9.753198 15.525506 6.6726956 -0.58251464 5.990895 7.776714 1.0914624 -14.247183 9.441681 13.3123865 3.6348681 -0.637823 -5.570783 9.798312 10.77722 -2.0747137 -2.6289258 0.40074545 8.681712 9.783157 -12.099604 -5.831849 8.863652 -13.700546 2.9793828 11.519485 -2.1848865 -14.387138 2.3574138 -2.121873 -1.7054132 9.362627 2.671446 6.2010684 -10.807446 -5.914022 -3.123936 -12.6180315 -4.3827004 6.4133964 -10.048923 16.956205 6.2408786 -3.9411354 -3.3173563 -2.5376077 -5.3532276 12.613472 -4.946833 4.574922 -4.9282484 2.9371746 1.5406053 -6.4571023 -0.69221264 7.726323 -1.315954 -2.742344 -1.3355006 10.243439 -0.5933691 -3.8705802 3.9141495 -2.3005924 0.86303145 13.972677 -1.2969278 -0.86879164 -3.62063 -7.3991585 -1.1534148 -1.1953493 -3.1420488 1.9734461 -1.4422691 5.6958737 -9.9237995 4.1016593 7.7473116 -0.42584813 5.3973365 0.5664399 -1.9532367 9.171206 6.7267466 -1.9643872 8.768003 6.320243 4.843719 6.968251 5.095766 -2.4441674 2.2570355 -4.3558025 -1.4908524 6.6562333 -16.394562 -10.405625 -2.5206394 -9.360445 -0.66373587 8.831335 -7.5897546 1.3748751 -4.3976 -5.109734 8.663911 0.8102446 -4.499897 -0.4214309 5.1825147 1.0708499 1.2113808 3.3861089 1.6855922 1.4790335 -9.749289 -6.205512 -0.51419437 0.69011337 -2.1447978 7.1676316 1.3913752 -6.0895233 1.7355444 7.8609624 5.9795446 9.8481 -1.9893719 -7.958663 0.85728437 6.82282 -10.946508 -0.58308005 -9.100022 -3.2159812 -5.4009237 -8.125096 7.0767083 -8.798312 -1.7399366 -4.0875125 2.849338 4.427887 6.6822824 1.1449821 -0.6778842 4.129142 10.030939 18.658077 -9.5214205 4.1023107 1.5648438 -2.5044324 -0.50788414 -9.656795 -7.853815 -5.0735326 7.066732 7.969747 -5.376712 3.3658373 -2.5912976 5.3244767 -5.516741 5.409987 1.2278526 8.722174 -5.299836 3.965588 -8.026157 2.2068567 2.9128723 -1.0598774 5.833916	Avanafil is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid with the amino group of pyrimidin-2-ylmethylamine. Used for treatment of erectile dysfunction. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a vasodilator agent. It is a member of pyrimidines, an aromatic amide, an organochlorine compound, a member of prolinols and a monocarboxylic acid amide.
998	-1.2151456 2.7050087 -0.93940574 -0.9805998 0.056968156 -3.2221305 -3.2455516 1.7744949 -3.8945274 2.5242367 2.9907477 -1.841706 1.0819716 2.970765 1.7965366 -1.6817755 1.7242649 0.77558607 -3.8616877 1.0876522 -1.986438 -0.1891709 -0.50937855 -2.5323129 -0.29085985 -0.63883704 -0.10619879 3.3997097 -0.89656055 -1.8514032 -1.593474 -1.3479297 0.4635165 0.1177234 0.73659575 2.8670535 2.0921898 0.94557834 -0.0141553655 0.44669488 -0.9593955 -0.4195313 1.5839297 -1.456178 -2.4243321 -0.583387 3.6314504 -1.7239845 -1.1708647 1.1113272 3.2515774 0.3651751 1.989553 1.0756745 -1.2795328 -0.6591729 -2.2474947 -2.737067 -2.4962041 0.43650386 -0.24836451 -0.0057043433 -0.3150226 1.4332777 -0.5700118 1.8716319 -0.8477089 -0.2177153 0.6779493 -0.13492078 0.08624934 1.8964034 -1.1559103 0.873204 -0.58786345 -0.20095107 -1.3352356 2.208372 1.275513 2.7474234 0.46114188 -1.2908554 1.1434245 0.140782 -1.5803573 -0.5875247 1.1094447 -1.9297845 2.3450227 -0.38083345 -0.0057382286 -1.6828668 0.8283176 0.13273709 0.07963233 0.02364184 -0.8018855 -0.25646168 -2.975136 -0.80988604 -1.1087477 -0.6855827 -2.1217103 -1.8748282 0.9039897 0.759042 0.51105124 -1.7506659 1.550761 -0.22505459 -1.2139128 -2.7841604 -3.4542732 -1.2089967 1.3774745 -1.4507582 1.9006594 1.079109 0.16664521 2.4036314 0.74689347 0.226443 -1.3116717 -0.6015762 3.5672643 -3.9450655 1.3176684 2.6243901 0.611603 -0.40061176 3.1599953 -0.025849542 -2.9513798 0.68314683 1.7696592 1.0076048 -0.9352724 -2.9145641 0.83950317 1.8522844 -1.1142615 0.25229713 0.17953846 2.6263225 4.41381 -3.0442953 0.049955964 0.3405147 -3.0551417 0.8834994 4.4585595 -3.0034776 -5.7015953 0.4395813 -0.47624624 0.13851598 1.1065867 -0.391895 1.5464463 -3.4773111 -1.5715947 1.0339493 -1.025651 -1.3056406 2.790778 -0.7430569 3.3595834 1.7307544 -1.1270808 -1.6660331 -0.3310546 -0.08487934 2.323528 -0.03341554 1.4064336 -1.9864173 2.5065315 -0.6455486 -3.562144 -1.3740444 4.0158496 -0.14001271 -2.5018468 -0.57616365 2.298647 0.21509717 -3.17802 0.98855984 -1.050542 -0.06741301 2.9042053 -0.41469488 0.28446892 -1.3763524 -2.2069404 -0.12703273 2.018921 0.7345319 0.087694444 0.11652917 -0.50446475 -4.4247303 1.1324577 0.9786673 0.48648724 0.3995494 0.7146462 -0.6748486 2.7217762 1.0793989 -0.7185682 3.4013295 1.463081 -0.73548377 2.0919287 -0.9295974 -1.0631425 0.516507 0.3687523 -1.9539583 0.52394384 -2.3350084 -2.7077234 -0.50729793 -3.4548419 1.2567387 2.2138898 -0.73934114 -0.7190369 -1.0918055 0.37489554 2.8264027 1.0284823 -0.31389588 -0.68346375 -0.3097225 -1.185102 -1.2510402 0.3913135 -0.7747686 -0.9100908 -1.7485601 -0.82437927 -0.58379227 -0.56525075 -0.9265781 0.49374026 0.15929382 -2.4332862 2.3091538 0.83781874 2.7857409 1.6506966 -0.4462443 -1.1460112 -1.012135 2.346638 -2.3204756 -0.016294777 -2.188466 -0.44036314 -1.4546152 -3.04309 -0.02027157 -2.8894196 -0.50260353 -0.08217859 0.4876661 1.0661685 2.3326714 0.002584368 -0.9822229 0.60087425 3.166192 3.576493 -0.9593433 1.6611613 2.6083589 0.5069096 -0.6885241 -3.8419886 -2.7863162 -3.3641953 2.9102163 2.2927575 -0.7981384 2.5368524 -0.47419325 2.837011 0.8407412 1.0304676 0.7356131 2.311484 -0.47553128 0.73394614 -0.36537963 0.4705931 0.31944048 0.3889019 1.5712564	Phenylacetaldehyde is an aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes.
70697863	3.9610536 28.28461 11.862795 -9.543908 -17.290842 -69.34056 -1.0214863 -1.5966947 46.87662 32.669003 12.127366 -21.860943 -32.78564 51.43407 25.04214 -4.488468 54.217064 -32.65516 -102.93579 42.191284 -24.992563 -71.589516 -47.36326 -20.389734 -54.404453 7.2397094 8.2284975 55.81726 3.5304878 -28.929327 10.764245 -1.7181221 6.7011633 43.842422 85.52452 -3.0790114 -13.353592 45.46556 -4.8905873 -2.069646 -46.096004 18.472143 14.961353 -6.839489 -14.472914 -8.2437 -2.1512895 18.868578 -5.4393077 79.50077 38.53786 -24.122946 45.260162 3.011887 59.11158 23.184786 -19.722113 45.43698 -15.048137 -7.6961937 27.240248 -38.271576 -6.3637395 52.530647 -27.045086 -6.2647133 20.13308 16.11566 11.467006 -35.49607 -5.668525 19.695963 -55.027485 21.396444 8.265342 -24.067251 -68.1367 60.041603 7.3034644 18.679394 -43.844334 -21.93266 -14.04699 27.563936 22.467731 -17.471836 30.439383 -3.8534865 43.328014 -18.080305 -1.2639935 -2.5102744 -1.7689936 14.488371 -10.307311 -10.136935 32.777374 14.283716 -1.372513 -19.588863 40.834614 -19.920185 -52.38479 -0.6865645 36.99436 30.171974 -13.185106 -13.590868 1.6354125 32.699112 -37.094357 28.45548 10.96401 -12.044358 53.92849 -40.757114 -18.512302 16.796701 50.94994 40.157284 38.21896 16.484236 -33.272434 -17.620907 31.488422 -94.48783 69.182785 31.251629 -53.157078 42.939735 0.78619415 4.296954 -62.51826 59.551674 89.396194 23.471508 20.73739 -5.129522 69.19748 62.079327 -41.43367 -1.139958 12.102163 21.223406 77.350914 -46.22954 -40.55651 61.422012 -58.989357 7.7952943 16.535986 9.222907 -47.283424 24.64708 10.421874 19.357384 63.467396 47.962685 83.8001 -26.694054 -73.794586 14.104673 -30.718481 -10.690613 -4.0764384 -2.1695292 109.53683 40.72372 -51.016632 -9.119197 35.643005 58.671837 19.595434 -3.3497655 -15.933096 -4.25274 41.9376 50.943493 -13.253609 -0.71983576 -40.588375 10.352621 -47.72618 -0.9333626 14.385322 -15.668902 -7.5488386 -24.766106 14.135741 -2.3341506 34.219284 31.54487 16.957748 10.842872 18.778303 28.068724 22.551392 -2.4809067 14.104054 18.084356 5.278978 3.8976874 30.27901 60.472855 18.219559 0.619044 0.39345288 -2.378081 7.189312 34.19636 8.487561 -9.608963 -39.204987 -30.79507 -11.697392 31.65728 0.027864799 -2.458012 22.522015 -13.547969 1.883831 -7.0430465 -11.322082 33.52275 -23.293146 -41.830574 -41.600243 16.19361 23.3257 25.5862 5.3963156 12.736281 18.592508 -4.6023593 -5.3931303 9.248495 47.29905 -6.885863 -54.456497 -42.350327 -20.601896 -0.9524118 -9.246373 -7.283083 20.105062 10.263403 2.1597767 -16.318993 -18.033186 -17.799261 13.080494 17.273697 -25.13179 23.945875 24.468271 42.514175 9.22412 -60.409252 -17.47543 18.003794 -42.4085 -13.821896 -4.889076 -12.816103 -0.97685117 -16.738874 32.2146 15.767755 41.265255 -9.676551 0.3704613 -7.7329483 0.33037582 21.070688 58.67464 42.322186 -11.268621 -13.475944 19.755682 10.518752 -26.792912 -12.840979 -5.527488 2.5012653 27.979164 -36.744118 -41.50958 -23.372364 57.734745 24.15334 24.97373 -19.703087 84.44727 1.3353517 3.6412358 -69.07309 -2.0343585 -14.295803 27.985851 23.547062	Gummiferaoside A is a triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, an enoate ester and a triterpenoid saponin. It derives from a hydride of an oleanane.
72715839	9.83105 20.984797 7.8149424 -11.822277 5.8221016 -26.784706 -5.755976 18.69386 2.9272728 15.053395 20.234472 -15.865226 -0.29022753 5.217498 4.6005726 -13.843618 4.8320036 1.8960364 -33.76196 11.777772 -23.61613 -19.738094 -19.071947 -22.64159 -18.23554 11.642221 5.9783635 21.482185 -10.934536 -18.081224 -2.2868247 -5.656383 2.3878624 18.234854 22.764595 10.646338 2.5514755 24.669596 -0.7630802 9.830811 -14.323838 -5.146973 -3.759646 -8.624688 -21.070189 2.4119468 6.6591887 0.3887507 -5.769832 8.6620655 26.336264 0.33792382 16.375929 13.444827 20.5263 -8.57678 3.3587737 -2.8033035 -8.712071 -12.741501 5.4924755 -15.00091 8.169009 17.17548 -0.5486629 -0.085234694 7.939899 1.1687738 7.88741 -1.2940433 2.0066748 7.1911044 -21.82929 8.596667 -4.628119 2.0641823 -19.891277 8.918883 6.9025326 7.0079665 -11.680692 -13.118304 -1.7207344 10.082914 3.7239282 -2.6385002 11.741365 10.771786 19.087309 -10.750858 -3.5163453 3.013164 8.753541 2.802932 -8.8281975 -0.677427 15.6441965 -2.4456942 6.616058 6.7005467 12.451653 9.8830595 -12.863083 -2.4287267 -7.5241976 -0.6497475 1.7270069 -3.0842128 10.301118 24.674639 -20.247755 -2.0611396 -16.288494 -3.4723449 16.35205 -0.13757575 -3.638656 1.448698 16.689062 17.392673 25.6684 -2.8252735 -26.07637 -1.2780981 13.437989 -30.363451 31.127846 20.914371 -1.9517305 22.880796 17.4767 -4.7538967 -18.86032 19.302626 26.820341 0.7272055 10.788763 -0.34336734 32.745422 14.919218 -2.5334053 -5.3861694 4.797137 19.467943 31.142424 -29.62726 -6.525804 31.083166 -24.708248 2.4376557 15.369756 1.455584 -25.35494 1.5907447 -7.143585 6.0153723 19.595934 24.0813 28.479134 -10.781117 -19.009596 5.0667315 -21.412601 -14.503499 13.2738695 -12.883472 27.999666 16.585752 -20.62992 2.5867143 8.033713 15.577226 9.98364 -6.2438464 0.6889618 -7.5936966 28.667233 11.50413 -3.3383446 -11.555967 3.6226888 -0.22804233 -9.597833 -2.3737047 14.173855 2.0184765 -5.0466585 -2.2582204 5.2419863 4.348455 16.386866 18.92963 1.1601645 -3.1246688 -8.966367 6.1389422 4.4257255 -0.674864 -0.29365736 -1.4793122 -13.279814 -10.752951 12.905183 19.545353 2.677069 -0.5956254 4.057404 -2.6603365 14.143639 13.005696 -0.42531905 2.8773613 2.6849742 -1.2178909 0.9713386 8.284146 -7.936667 4.827908 16.596039 -0.9878056 -3.381032 -4.4398675 -12.50939 9.651474 -24.612152 -9.120197 -5.2123365 -0.23019359 -2.427219 1.4302437 -2.070016 14.268045 -8.569993 -8.861244 2.337836 1.4596585 23.663155 -6.0971823 -3.6165388 -4.119651 7.7724023 -1.8589278 -0.9198759 -9.060695 14.102449 0.5592142 3.9619343 -5.8941627 -5.367325 3.356353 17.509794 7.177976 5.008467 1.3336073 -2.3749273 6.6857615 9.192772 -22.792091 -7.5463834 -7.4681354 0.5274894 -11.424165 -2.6135244 -5.1856284 8.367451 -3.145576 6.597411 1.1510335 13.570759 -8.456406 -3.5708 5.294499 16.935371 2.3101292 21.324413 10.310249 -1.0615449 -14.369299 2.4291499 1.0592568 -0.904683 -6.391497 -11.086564 -1.7702622 17.090618 -6.196448 0.548649 -8.268016 10.6210165 -1.790055 21.722998 2.2878666 16.276121 -6.133391 5.4137015 -18.777304 -0.7231454 9.158063 9.082863 9.8367605	(2E)-tetradecenedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of trans-2-tetradecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (2E)-tetradecenedioyl-CoA.
11678667	-2.350455 8.430415 -1.3623776 -5.588638 1.6875808 -20.46769 -7.9059286 5.0929465 1.2801585 3.990478 12.859207 -13.305374 -0.841544 17.69644 11.959158 -2.0082178 9.57736 -2.447683 -25.850508 11.438503 -8.606419 -14.323752 -2.7977428 -12.036798 -1.3920113 -1.0178686 1.1355739 15.310865 -4.340748 -6.5170116 -0.6473153 -1.977533 5.953418 6.9958515 9.22513 5.161875 1.2619451 7.1101766 2.3996475 -1.4181561 -5.364983 4.6205816 -0.80906355 -9.928736 1.531456 -3.941126 10.485659 -3.3976784 1.6837192 15.820825 12.4845085 0.62741303 5.484331 4.7531877 2.4660149 2.212758 -11.043507 -2.730551 -4.967602 -0.7085407 -3.384691 -3.9193904 -2.8784103 3.2827775 -3.9466333 2.162409 2.1634552 3.1253757 -1.2053277 1.7116568 4.796322 0.15548229 -6.207574 4.568374 -4.6049266 -8.89479 -17.721806 19.129688 11.286703 13.105463 -2.2369788 -9.020575 -0.99722034 1.0161115 1.911069 -3.1992984 0.28205448 -3.7107453 15.734791 -7.7966943 -2.3394156 -11.521887 -0.8428459 1.7279618 1.3487355 -2.5205386 5.2924447 0.008847415 -9.5360365 -0.73340505 2.6502538 -10.369532 -14.7384 -3.0541894 11.387003 5.3368964 -0.6503294 -8.304245 3.874638 -0.21542719 -8.966622 -1.289902 -4.167701 -3.07103 16.22795 -9.359417 1.394572 2.0557294 7.6682916 13.333318 8.545103 0.3213234 -9.787319 -6.6372848 14.412614 -17.442114 12.952534 11.672132 -10.637166 5.0738354 4.210229 2.2159677 -15.840879 6.2449045 20.43438 9.785951 -1.8095025 -9.767278 9.069421 15.746694 -5.1099877 -1.7926064 -1.0734655 8.604473 22.957552 -12.838921 -4.5203843 7.056783 -12.858874 0.6432266 15.870265 -4.451067 -22.392248 5.2666717 -5.5882144 4.854146 12.28643 4.398134 7.7701936 -14.343739 -9.760559 1.9725146 -3.7139335 -5.33905 15.406392 -4.1371074 25.88842 10.843991 -7.771352 -7.2799816 3.009015 9.134818 11.134189 -2.0830677 0.9878988 -1.7831132 10.294383 3.1002405 -8.295376 3.561281 4.1262794 -3.064777 -17.825586 -4.954112 5.0407004 -4.091976 -9.713967 0.9962686 -1.5676979 0.7665717 12.507674 0.41597372 2.7255385 2.7446563 -7.8252296 0.7700248 9.27707 -1.9876171 -1.3496279 -1.3512881 1.9412243 -13.845581 5.4415464 9.348728 1.3921099 -1.2238971 -1.8523561 -3.3560712 9.021182 4.958778 -2.482457 7.417945 -0.4612739 -2.1082642 4.60112 5.199126 -2.24685 4.2321033 -0.6426199 -8.408253 1.724136 -10.926335 -10.9314785 -0.5984161 -9.877922 -3.026095 6.351719 -1.9031585 4.8896704 -4.567783 6.421739 15.321111 5.083123 -3.2762856 -8.740568 -1.5809083 -0.047536165 0.11664988 -6.475209 -6.910871 -0.94913584 -8.289632 -6.3355675 -0.6706277 5.330188 -1.6517718 3.9972928 -3.3469245 -6.082825 1.9661665 3.1152427 10.762183 1.4010501 2.95114 -3.9614842 1.9166261 5.327711 -12.890341 -0.47026965 -7.7621875 -4.1130633 -9.158398 -8.267283 4.575036 -11.054795 -0.7376082 2.083246 2.8243961 4.565881 6.203945 5.886684 -5.0010033 -0.3829199 15.541231 17.25874 1.4607466 5.2360725 6.171006 5.3314815 0.7685824 -13.637014 -10.771448 -6.612012 11.045185 8.948447 -9.023831 4.1776876 -3.2651877 13.944627 4.926183 1.8069301 -0.5528648 15.666005 -2.922916 3.975488 -11.955985 3.4705887 -4.8339806 5.5573225 6.7079597	Kaempferol 7-O-(2-E-p-coumaroyl-alpha-L-rhamnopyranoside) is a glycosyloxyflavone that consists of kaempferol attached to a 2-E-p-coumaroyl-alpha-L-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. Isolated from the flowers and fruits of Tetrapanax papyriferus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cinnamate ester, a monosaccharide derivative and a glycosyloxyflavone. It derives from a trans-4-coumaric acid.
54734239	1.927412 2.589898 1.8062171 -3.343367 -4.8014326 -6.5937667 -0.46878794 2.149424 -2.6817684 3.8475268 4.9616694 -2.7068913 1.8310798 -2.8757672 -0.3196101 -3.6787975 0.21876845 -0.54131454 -2.9230466 2.028842 -3.5002027 -5.244683 -2.0514216 -6.400005 -2.931453 1.5719137 3.6552618 6.0309696 -2.778989 -4.8955564 -4.166357 -3.7085578 1.6138897 2.7003543 3.3571045 3.0488517 -0.24126247 3.018311 1.707991 7.545867 -2.934732 0.5042558 0.8757414 -0.5639431 -1.8705449 3.0514717 0.18684633 -1.1184458 -3.4406075 -1.4441754 6.195669 -0.17823404 1.8361214 4.614267 2.8913786 1.3467084 0.54921776 -0.4907326 -0.3309682 -1.0001622 2.115344 -1.156523 -0.93782324 1.5084281 -2.8182192 3.1115575 3.0412865 0.97165865 3.2392473 -2.691563 4.491742 3.8886666 -6.2229137 -2.7283604 -4.2727056 -3.4031904 -5.116929 0.079482816 0.65053153 1.5549663 -3.1570208 -5.3027077 -2.2810638 1.0578846 2.7213707 -2.5737026 -4.873179 2.843117 -0.2662284 1.6778139 -0.10228678 0.7033259 0.69659287 3.6936417 -2.8976872 0.96826094 2.3587162 -3.2657762 -3.4537296 -0.7590244 3.685531 -2.916212 -2.809247 -3.6802783 -2.7683895 -0.7728633 -2.576472 -1.7794937 1.0594738 2.7363467 -0.19173706 -0.4196347 -3.9274044 -1.0340123 2.0319972 0.022665404 0.93717754 1.9754325 2.116085 2.7685006 3.5134053 -3.2806666 0.1923899 -2.3820205 0.69734776 -3.6369338 4.8738923 4.669377 -1.0370435 0.6443362 1.8786163 -0.75131184 -5.3435693 2.7435358 3.0110288 2.069869 0.17866135 -1.8917514 7.6380982 0.82538474 0.7300038 0.24670292 -0.97748226 4.6168356 5.1888957 -7.606578 -1.0935401 2.8897169 2.1287196 0.19461696 -1.4951398 -0.3146184 -2.8850648 -1.0753009 2.851548 0.42873713 4.228756 1.2888552 3.6274278 -0.86550486 -6.8518357 2.5129633 1.1585362 -2.871175 0.85823214 -5.4300723 4.9236507 4.568688 -4.160737 1.1080672 -0.35819173 2.8716793 1.4276006 1.6433424 0.15275408 -0.77969235 4.20344 3.509947 1.032087 -3.5661273 4.2654214 -1.966519 -5.6161084 0.07935995 0.070293635 -0.9246912 -5.738982 1.3698455 0.7801994 1.0040152 5.01906 5.1864347 3.0368326 0.10048404 -3.3026733 1.8140336 5.697827 0.03887377 0.5379907 -1.2113671 -4.8296304 0.42980808 0.78509134 4.8568516 -1.555656 -2.1207132 4.74761 -0.32775915 3.5922408 2.2537599 -1.0850832 1.061254 1.3848184 -0.95863086 6.4281235 -2.411465 -3.5715542 -4.0781736 3.4692736 1.7124598 1.360431 3.4014995 -5.4695907 2.829265 -5.714156 1.4368589 0.63064986 2.7430882 -2.0678103 0.5116 0.78698015 3.588083 -3.096606 -1.3270699 1.438395 -1.4449619 1.4128339 -3.071566 -3.110893 -1.2030413 2.5103436 0.16817819 -2.6532457 -0.8422879 1.5793023 -2.6861098 0.09615901 2.5222244 -2.8897266 -0.36679807 4.554884 1.3437699 -1.5675601 1.6698437 -1.132311 -0.16936201 4.034188 -2.0934472 1.1770513 -3.132461 1.1617591 -5.325507 0.033156265 -1.8854316 -1.9480529 1.9981248 2.0186098 0.9395023 2.9205863 -2.7248724 -1.687329 1.9587941 5.8857217 5.859185 1.3014201 1.0210903 1.3672425 -0.47638237 -3.22994 -0.54550064 -4.0185447 2.6589475 -0.87975043 -2.387049 0.6329923 -0.7010742 1.0552788 -0.25233352 0.054598846 1.057922 8.528255 -0.17809975 1.3145648 -1.5895895 -0.34708193 -3.2925687 -0.08336626 0.81783813 6.2353683 2.084494	(2Z,4E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-) is a tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of (2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid. It is a conjugate base of a (2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid.
70678613	-3.5619962 5.910929 2.7685945 0.028684124 0.82137847 -20.82657 1.5664139 -0.23620811 11.028966 5.0449023 1.6594878 -5.555636 -8.883342 6.1492114 6.3147964 -3.8373911 4.1428456 -8.344723 -22.705595 11.588226 -7.2147913 -14.294716 -9.951456 -5.5454025 -7.5081196 0.6067221 2.3579135 6.5605392 -1.0137893 -4.847848 1.1187688 -1.7609595 2.3609538 9.751909 14.1584425 1.8550816 -5.634729 10.093398 1.678676 -0.6605839 -9.333148 4.2325263 -0.06982772 2.5913527 -4.175282 -0.35652635 0.8694677 5.354546 -2.0893455 20.28617 6.6390567 -1.4476494 11.1633 3.1537666 12.508846 1.6294987 -5.446351 9.672392 -3.9918394 -3.5457938 5.3946486 -6.8439155 1.0680993 5.004197 -7.8601036 0.6894971 4.7325287 3.746321 0.1622309 -5.824785 1.8249465 3.260951 -8.417078 3.2255368 -0.7486409 -7.2856574 -16.650045 11.523304 1.3788822 4.0507255 -7.143829 -7.419113 -5.108288 3.4407766 4.73762 -2.748903 5.8826103 3.2846615 8.471367 -2.4166522 -0.8844249 -0.25857288 -2.0986645 4.616808 -1.3198137 -4.179668 10.485146 1.1862694 -0.8188435 -2.209768 6.1482973 0.101317294 -13.768767 0.18876794 8.32995 3.1311107 -2.8529646 0.3078953 2.3928275 4.578968 -10.315782 5.480074 3.871709 -2.5714118 12.712239 -8.253372 -3.2256982 6.0158825 8.032173 10.153554 9.330854 3.311413 -11.258673 -5.8690796 7.6589727 -16.488935 16.033274 6.512187 -10.64533 8.022061 0.8155121 3.6641464 -10.8502035 16.302765 18.056465 3.4988196 6.4799924 -4.037985 14.938265 12.469202 -8.677965 -0.44192046 3.2666614 3.646247 21.99464 -7.04296 -8.143578 15.333701 -10.990015 1.2709441 8.837814 1.6720302 -6.6341815 2.0103781 0.60324585 5.4126697 16.963448 8.257058 18.36483 -3.405467 -16.499063 0.97390956 -9.668664 0.79712844 4.954399 -2.8747773 25.445005 6.2326827 -11.798245 -0.62480855 9.161983 11.001632 8.68073 -1.7040877 -3.3382373 1.1322132 14.093373 13.960262 -2.9838636 -2.4100952 -9.47703 4.8462987 -9.385933 0.8965226 1.6969128 -1.5889965 2.6628728 -6.5640244 4.270587 -0.33992043 7.3810225 6.0397143 3.9596443 6.9756556 0.68399185 5.1025515 3.9992635 1.4074025 1.3334116 1.5692828 -0.76605844 -4.3367176 7.018316 13.179095 5.176787 0.4978742 -1.5661497 1.3550591 0.6974194 8.960624 0.4789409 -2.3276467 -7.290161 -3.123148 -3.6278496 7.7040496 -2.2654362 -1.2182559 3.409968 -5.8105893 -3.4645436 -0.39879808 -2.8548207 9.536886 -3.631032 -9.870067 -8.095727 5.171029 4.5042567 5.5272703 0.18521391 4.5562944 2.216634 2.3660872 -2.2118273 1.0887033 10.550274 -0.55372816 -14.496663 -5.8643074 -2.6078687 -1.275409 -0.57823414 -1.7943236 6.36918 2.3679671 3.5877435 -7.2920856 -3.566901 -2.2455547 2.8789153 4.238325 -5.1620636 4.9096146 3.9792545 6.6887865 0.5201148 -13.629632 -5.342365 3.224412 -5.5178638 -6.5738935 3.1990833 -0.7241985 1.1305039 -5.516181 5.8473086 6.20364 8.642069 -0.82029206 1.1332686 -0.44274488 0.7382648 3.5606444 15.3277855 11.980459 -1.3158805 -6.981788 8.086526 4.840343 -1.6699679 -2.323447 1.8694721 2.311767 11.608897 -10.047567 -3.2141995 -3.4172957 12.826705 3.7810767 7.5196166 -7.386113 17.365187 -2.3667266 3.336429 -14.347432 -2.8195872 -3.41456 9.472031 4.061036	Beta-D-Galp3S-(1->4)-beta-D-GlcpNAc is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
91857077	-3.4590943 8.0106325 3.2645063 -3.7386653 -2.9791987 -14.153809 -2.006073 -0.4638013 3.5712492 1.4995543 2.8384683 -6.909434 -7.1752234 6.613474 1.4520128 1.240195 1.7848532 -4.9812055 -18.835827 7.7854614 -7.581974 -10.699499 -5.0809793 -4.967777 -5.7629814 3.4556398 1.5118581 5.1341953 0.5994304 -7.1502748 3.1965296 -4.3192916 -1.0674483 6.1666803 11.819759 2.6773753 -4.1968 7.1869426 -2.6222968 1.127203 -7.046041 -0.15422477 -2.8319144 -1.8228946 -2.9004073 0.12016633 -0.5906239 5.3811893 -1.0541031 13.742994 5.7525015 -0.14650281 5.356586 -0.056126583 8.162599 0.8944606 1.1008205 7.433046 -2.8883297 -2.2705026 0.95427793 -7.080318 4.6880665 6.4198384 -3.4964354 -0.6494683 5.0293446 2.59491 -2.1920137 -3.7447615 0.2561396 5.5864058 -6.35256 2.3894873 -2.4969747 -2.863489 -8.876525 6.836403 0.2389253 3.4147766 -7.3622513 -4.7148027 -1.8521712 2.9194255 4.315564 -4.442624 6.7019153 3.1494133 9.0338 -1.242848 -1.3074539 -4.033389 -0.6511074 1.4948562 1.4083612 2.7160463 2.3784773 3.7982616 -1.220863 -1.0864619 7.0767326 -0.5255628 -7.7509837 -3.7314472 4.6922903 -0.7234003 -3.5739517 5.769147 -0.024269167 1.4251432 -4.8121696 -1.3404468 -0.87643987 -2.1146915 8.409338 -5.9653788 -4.6314635 4.5205765 5.96765 5.1233435 5.508904 4.0455303 -9.105589 -1.358553 2.7594666 -10.033659 9.726128 8.780794 -8.651719 3.6647782 1.354934 3.888531 -8.102949 8.105139 13.4690275 0.3750756 0.53877634 -2.1704998 12.902992 5.4345016 -6.5463743 -0.44606066 1.7968614 3.793082 14.064656 -7.515727 -3.8462205 8.731445 -6.4843087 1.6144403 4.551792 1.8249855 -9.887381 3.878934 1.3119146 3.3402624 10.465762 6.5724545 11.988551 -4.235771 -9.78069 0.6137934 -4.2163153 -2.7756941 3.266587 0.22639114 16.985273 2.523156 -4.0400286 3.1109898 3.8115606 9.28435 3.8404927 -2.679396 -4.1143003 1.3022072 10.7440815 10.281231 -4.518477 -5.7874346 -6.673374 -0.9828198 -8.227238 2.5469763 2.457013 -2.0004337 2.4454582 -2.6653605 4.2994614 1.9233978 4.837138 5.8800344 1.4942555 1.3042884 2.2082384 3.971291 2.2788134 2.0870306 1.0677111 -0.5737647 1.2916605 2.2136445 5.133837 6.971401 5.6234894 -0.6735627 -3.414594 -0.16413088 1.0265496 2.8466065 4.810326 -2.3034194 -4.358716 -0.1593036 -4.1721473 5.408515 -2.1753097 1.6326599 4.9946775 -4.8262043 -1.7933447 -0.59297097 0.9253049 6.650662 -5.3415804 -4.432646 -5.9694743 3.5760086 -0.7937464 4.515259 1.3036759 2.41246 0.26171488 1.3743354 1.1888186 -3.6898198 5.392218 1.1083102 -9.45022 -4.6042786 -2.3722394 -1.9705057 0.315863 -2.2592416 9.607553 3.0964942 -2.067708 -4.1592216 -2.1252527 0.36841235 4.526324 3.3601174 -2.2843914 5.9246354 3.9243968 1.2171063 1.7187036 -7.4707675 -3.6499925 5.1846843 -2.4363565 -3.3702283 1.4160771 -0.29671088 1.4501067 0.107316524 5.086079 1.4002553 6.910003 -3.5175085 2.1255784 -1.4289573 -4.1950617 -1.1077616 11.424748 11.100145 -1.4901422 -5.383631 3.4151125 3.0291886 -0.91286343 -0.66817546 1.2883217 2.208584 9.973704 -3.763562 -5.059839 -1.200025 9.033353 3.681258 2.7994702 -3.728249 12.597791 -7.207987 -0.0057885824 -11.175044 -4.0456405 -1.9128971 5.1900654 3.2947938	Alpha-L-Fucp-(1->2)-D-Man-OH is an alpha-L-fucoside resulting from the formal condensation of the hydroxy group at position 2 of D-mannitol with alpha-L-fucose. It is an alpha-L-fucoside and a glycosyl alditol. It derives from a D-mannitol.
6992096	0.26646602 1.2951753 0.77790934 -3.179427 -0.71273804 -5.000567 -1.0886087 2.2703242 -1.6310803 2.0669756 2.8012464 -4.2733197 -0.38280994 -2.8360374 -2.3534474 -3.2149196 -2.0891736 -0.40891325 -2.6426306 0.33041412 -4.102257 -3.109449 -3.1117315 -3.4098573 -0.27470466 2.4743419 1.6595855 1.376122 -0.98845166 -3.4663692 -1.0519706 -3.8222644 0.024514109 3.048958 2.1658869 0.6559724 -1.4488975 2.0141754 1.453259 4.623064 -2.2874413 -2.618116 -0.37144965 -0.55108863 -3.963148 1.2383411 -0.6096292 1.5537139 -2.33375 2.4966335 3.3499918 0.14557672 1.5576532 2.282936 1.5916246 -0.37039316 1.81681 -1.3959032 -1.572595 -0.49107406 0.5707102 -1.2554989 1.2923567 0.9638723 -2.3006687 2.015557 2.0185697 0.21355872 0.8651989 0.15125747 1.2867944 2.4567132 -3.1293466 -1.0734361 -2.5719643 -0.64431024 -1.8619213 -0.4776047 -0.1254394 3.5916822 -2.2322679 -3.0708008 -2.0010548 1.9201181 2.075915 -1.6271186 0.93208605 3.2211666 -0.24416402 1.9985716 -1.0248958 1.7701774 -1.0800757 0.96338964 -2.6701865 0.84400195 0.4155893 -0.7634841 -1.7989763 -0.1776506 1.5469512 0.5475622 -2.3677843 -1.7824093 -1.1875923 -0.97587687 0.38711908 -1.2700185 -0.22245337 1.6685727 -1.1497056 -1.320024 -2.1318583 0.9291474 2.5953803 -0.6737322 2.3016422 0.21736862 2.24184 1.8809655 2.6966352 -0.7019875 -2.5653327 -0.69883066 -0.4034078 -2.5323315 3.5706956 4.2975287 0.578742 -0.28701892 4.2148595 -0.32380646 -2.5200658 1.8368013 1.5341052 0.061266072 0.40743816 -0.1060655 5.7279296 -0.51116496 -0.52791256 -1.2491335 1.5175672 3.9364908 3.8858578 -3.0101256 0.075174466 2.8601959 -1.8507774 0.7469261 0.1624474 1.5476806 -3.5588984 -1.1073343 1.0356504 -0.14914571 3.7745867 1.9211489 2.6493218 -0.2793275 -4.2400956 1.0242661 -0.11919386 -3.5176768 1.1267868 -4.2307053 3.50084 1.5316145 -3.4868639 1.837536 -0.69890165 2.4453757 0.5552521 -0.5928396 1.0353523 -2.0104747 3.9874542 2.5254774 -1.7686306 -5.6468678 3.4552472 0.18982925 -2.4693346 0.5921165 1.6296221 -0.17092454 -2.4908135 0.60109556 2.128848 3.0397613 4.2810836 5.113687 -0.16651568 -1.4390367 -4.342338 1.2250342 0.9869557 2.0162048 1.3238379 -0.0544447 -3.8981478 -0.44128332 0.63899934 2.4108117 -0.60001665 -1.1524904 2.0166306 1.2968125 1.6729503 2.5626628 -0.5109673 0.085715935 -0.5389725 -1.0397091 1.9550866 0.18876597 -2.9554763 -1.0835809 1.9883679 0.6217227 0.77918017 1.8812572 -2.288584 1.2267103 -5.0865793 0.07299659 -1.2048501 -0.83039564 -3.7210777 2.8164482 -0.9224394 1.9022605 -3.484202 -1.5491464 2.4279115 0.7898394 3.8021457 -1.1355118 0.63590163 0.5157416 2.1760273 1.194328 -1.3713104 -0.73579717 0.5406909 -2.7166145 -0.46407744 1.8516484 -2.2825022 1.6996446 3.5186484 0.64630336 -1.28179 2.7114372 -0.4571842 1.5694441 2.6999168 -3.8679476 1.5062506 -1.5987713 1.1568105 -2.6522846 1.1134217 -0.29730543 1.6104784 1.5780525 1.609254 1.2412733 4.3233037 -1.207584 -2.397988 1.019533 2.7458932 2.6375883 2.7816424 0.07085739 0.92055184 -0.17265028 -1.8576843 -1.7109333 -1.6459244 -0.6351415 -1.7975943 -1.6369666 2.9527426 -0.51650196 -0.30178714 0.28426093 1.8197215 -1.0505468 5.723466 0.64938676 1.4961013 -1.7716976 -0.3863941 -3.3260794 0.51078576 0.42228594 3.0126057 2.2560122	D-glutamine zwitterion is zwitterionic form of D-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a D-glutamine.
96539	-5.0014534 2.485744 -1.8111424 -1.1779734 -0.59955555 -7.4177537 -7.522463 -0.5924989 0.08711101 0.26097867 11.192352 -10.707382 -0.7146152 18.239305 8.062235 -0.28224143 5.7532573 -0.32188123 -15.177954 8.547592 -2.9470062 -4.425796 1.5966237 -5.102689 -1.1075855 -1.9864042 -3.3305206 11.090091 -2.8341641 -2.312104 2.659182 -1.6313334 5.833361 5.843593 1.970303 5.9106164 -0.29433557 1.780798 2.6309187 -3.0551584 0.5874448 4.8373246 -3.868484 -8.982497 4.7898564 -7.324416 9.46324 -8.294394 4.6964736 6.5801635 7.2933683 -2.950801 4.251137 5.6913247 -0.24142712 2.582305 -5.7007685 -5.1993065 -6.621573 -3.524004 -4.0286574 -3.0842485 -4.8406763 4.927435 0.97467446 -3.6708605 1.8595184 1.519167 0.95300645 6.0119777 2.770167 -2.3280492 -1.0173441 2.6245134 -2.8797688 -3.2590604 -9.852286 14.029325 8.430389 9.7602 -2.0138962 -6.4700027 -0.1133405 -0.48812574 1.7987106 -1.0869912 -3.3110514 -4.8932486 13.657794 -3.7220461 -4.190181 -6.7320647 2.391 -0.5219356 4.3149047 2.5355413 3.188872 0.52631146 -0.9447061 -0.7602551 -0.56286514 -9.105695 -7.5234356 -3.9364765 3.753056 4.879842 0.95005476 -9.097159 3.3186016 1.6888527 -5.2360625 -2.6813986 -6.5635858 -0.8086688 8.444255 -3.1414034 1.2270318 -1.3488791 3.3200803 4.58159 5.5184517 0.7660193 -3.8401923 -1.6023724 9.364702 -9.362095 7.477542 4.7857995 -7.8508806 2.9361873 4.081912 2.3506434 -10.021769 4.2287827 11.401218 5.70842 -1.613998 -2.1252856 3.1524138 8.915307 -4.599232 -2.900499 -4.5537066 5.0450397 12.163634 -7.7434163 -1.2456892 0.9266105 -6.208935 0.8487729 9.088747 -2.9186273 -16.016434 4.1167493 -4.872203 4.2527685 6.7999897 0.95285606 2.8263812 -9.396739 -6.533147 1.5137758 -2.5209103 -3.5723457 13.568686 -5.185602 12.361944 9.550294 -4.8327346 -3.6333508 3.9355474 3.8379974 5.813462 -2.2054563 2.7171113 -2.5266654 5.8099403 2.3726814 -5.318786 1.1522989 5.195632 -0.6577817 -7.526349 -4.189786 4.566823 -3.7368875 -8.282593 5.1601715 0.96103525 1.5892864 3.113577 -2.5809426 1.7011366 -1.0111676 -5.5990176 -1.5598383 2.5157652 -4.180035 -0.9564089 -1.6578804 2.0922184 -7.0529475 2.345256 3.518305 0.51098025 -0.14878899 -2.3761225 -0.71500427 5.11297 2.9248235 -4.872371 5.8628287 0.51708215 -0.2311873 4.1340823 2.8438265 -1.1963543 8.206575 -0.65830755 -3.0065258 3.9552786 -10.673599 -6.02225 -1.555922 -7.665021 -2.1184435 10.792125 -3.4052176 2.491908 -5.32328 5.1220894 11.547407 0.9221469 -3.7278044 -2.78295 0.20029998 -2.4420176 -0.16273102 -1.4514222 -2.2775404 0.05114653 -6.264041 -4.518307 -1.9433419 2.2965524 -1.5432234 6.2306733 -1.035585 -2.946019 1.2732161 -2.313523 5.1150994 8.330328 -1.13308 -4.3940434 -1.5134735 2.1652877 -7.1011653 2.076192 -6.788165 -2.0709593 -5.6684513 -5.872075 5.9062147 -6.715362 -0.106696874 -3.6481073 1.3884652 0.351026 5.8180594 5.4172697 -5.423879 0.84323204 10.681685 12.264986 -2.2382655 7.058225 5.499006 4.698224 -1.6598558 -12.423087 -8.13958 -10.685826 9.752344 7.467045 -5.0608993 5.945569 0.23605141 7.121402 0.45880878 1.3839483 1.0865186 10.6236925 -4.5044394 3.1544611 -4.292641 -1.0764508 -1.024274 2.020967 7.62726	Gardenin B is a tetramethoxyflavone that is tangeretin in which the methoxy group at position 5 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a tetramethoxyflavone and a monohydroxyflavone. It derives from a tangeretin.
147525	1.446666 6.006819 -3.8909092 -1.5953727 -0.5909964 -4.2396994 -8.709016 1.7176813 -2.8721244 4.341617 5.637247 -5.6561522 2.2317138 7.773825 3.4559133 -2.13817 6.117653 2.9521194 -8.11523 3.8949885 -1.1569647 -2.6458926 -1.6712052 -5.321021 -1.7605536 0.7794886 -2.3065958 7.865745 -3.387322 -8.460675 0.116276786 0.82370967 1.9982836 6.080927 3.1041803 3.0065434 1.3829006 3.4335332 -0.33852005 -1.7282394 -3.4528537 3.2197752 5.9457097 -4.3253937 -2.6383207 -1.2607137 6.808858 -3.6391897 -1.7097583 -0.916517 6.363581 -1.5621374 3.7560527 3.9411914 -3.357773 1.7933419 -2.0712163 -2.2406604 -3.0774105 -1.9533861 1.0177864 -2.728139 -1.9661705 6.7878838 -3.0568628 0.36138147 -0.14602323 0.67829394 -2.2414594 1.368932 0.19945627 2.9683151 -4.137211 -2.3406703 -2.7204719 -1.4919524 -4.213483 4.8803043 7.5815387 7.2049723 3.5592334 -3.5233805 1.0382537 6.209908 -2.0786986 -1.1013869 1.0434 -2.4120464 7.652823 -2.4923549 -1.8836513 -7.161136 -2.4788132 1.7166083 1.5068104 3.5883036 0.52328944 -0.7632199 -7.189861 0.5611943 -0.6160438 -7.380497 -3.8735554 -1.0087328 2.6271186 2.427259 -1.2245204 -5.5442443 -1.1692271 5.6774054 -2.811868 -0.6519756 -4.0094953 -6.1266465 6.020871 -2.8522232 3.7869086 2.0728405 1.4000287 7.8831897 3.212239 -3.3072283 -3.0873833 -0.58500147 9.927386 -6.7259874 8.35979 3.7747836 1.1897473 4.1709666 2.5872867 -0.22517109 -8.751523 0.9119061 7.461599 3.0440962 -1.900793 -3.7643664 3.8031344 6.4237375 -3.3341854 0.4678715 3.0564787 2.3972278 6.4782887 -7.095975 -6.339162 3.96891 -6.9508657 1.3892754 4.3539352 -5.450217 -7.778928 1.7310654 1.014679 -1.9973652 1.2179782 2.2065914 2.2975366 -6.1142616 0.8739752 -0.17718346 -5.189636 -0.87032974 0.4614329 -3.2227917 9.12247 3.9017317 -1.9390135 -4.062601 -1.2135245 -0.58171254 6.3664646 -2.382117 2.385651 -3.3392465 3.0076432 0.78494024 -4.9155426 1.434098 3.9781973 -0.34847036 -4.421486 -2.945083 4.552149 0.07078417 -8.322829 3.8453326 -1.4049835 -0.05232627 12.11614 -1.2511355 -0.32725102 -3.291322 -2.4877496 -2.8110194 3.3947377 -1.0285239 1.6160289 -2.106925 3.9901776 -5.3043537 2.1338775 2.7305207 1.0419234 3.192802 2.4667253 -3.2663777 6.3375797 2.5186958 -0.18376918 8.437755 2.382592 1.3547523 7.943652 2.5294015 -1.6499017 3.0310276 1.3678977 -1.049507 5.727279 -8.382271 -7.124875 -4.672008 -5.702274 -0.6805102 4.744558 -2.846376 1.7662032 -0.6925577 0.30928108 9.328551 1.5936314 -4.2583246 -0.7298063 1.9743018 -2.5106063 0.6653279 -0.033441156 -3.5729232 1.6604121 -6.304895 -4.6287165 1.1568501 -4.399396 -2.8123448 4.952798 2.724035 -4.943465 1.6213524 3.2342124 5.6643295 4.6999645 -0.85480684 -3.6158936 2.3010802 5.7619743 -3.627292 1.3956482 -8.532412 -3.5938845 -1.8956407 -7.755246 1.8949718 -6.301328 -2.928609 0.514145 1.217479 2.8122458 1.1927638 1.692639 -0.4980927 1.2672281 12.55159 9.690539 -5.254272 1.7193942 7.7895727 -2.9220483 -2.5370662 -8.550014 -6.244675 -3.731165 4.7463036 1.9012635 -2.571163 0.4129692 -0.41827947 4.245081 0.11651653 4.7243757 1.8801271 8.345031 -0.71647763 0.16239469 -6.932443 1.4631454 2.0242646 3.0169675 4.9192405	Tazarotenic acid is a thiochromane that is acetylene in which the hydrogens are replaced by 5-carboxypyridin-2-yl and 4,4-dimethylthiochroman-6-yl groups. It is the active form of the prodrug tazarotene. It has a role as a keratolytic drug and a teratogenic agent. It is a monocarboxylic acid, a thiochromane, a retinoid and a member of pyridines.
6992507	0.89042294 1.7594799 2.2422314 -5.3470516 -1.2810965 -5.7719927 -0.51987314 3.657775 -1.9916141 2.261858 3.5452514 -3.4902794 0.34837216 -4.167682 -2.3993433 -4.2741218 -2.2818446 0.27086094 -2.7142863 1.6270934 -6.462773 -5.786909 -4.329334 -6.073959 -0.6557556 3.9158423 4.006497 1.752682 -1.6084577 -5.3187914 -2.1366487 -5.7502446 0.3563767 4.0050554 2.4067504 2.4496644 0.19629356 4.638598 0.85316885 7.442466 -3.3075485 -3.7561736 0.30793872 0.019678246 -4.534297 2.1208208 0.019572785 0.87767386 -3.151245 2.8845477 5.825898 0.6744261 3.027208 3.6587665 3.422761 -0.8128321 3.2735512 -1.015371 -1.5433917 -0.33554733 0.8056161 -1.4822263 1.9995183 1.5760186 -1.7514437 1.9649662 2.4382062 -0.5801033 2.0389597 -0.3515691 1.6676047 3.154045 -3.9859152 -0.5980074 -4.080416 -0.9019159 -2.9862745 -1.2335505 -0.6870461 2.8926787 -3.5852153 -5.2503753 -1.8186074 1.7602384 2.485787 -2.5548847 -0.16162217 4.659063 5.3942204e-06 1.8568416 -0.70136225 2.3803802 -0.71902686 2.3958964 -2.4525933 1.2713826 1.350876 -1.1480354 -1.9179455 -0.33984143 2.0687408 0.959131 -3.196759 -2.7789745 -2.3323712 -1.1953524 -1.127269 -2.4462447 -0.09746793 2.873873 -2.8920076 -1.6474739 -3.2329016 1.218418 2.7037406 -0.992494 1.9031804 0.32321778 1.919518 2.6394517 4.588053 -1.6082757 -3.0095415 -1.6783786 0.1753087 -3.7161624 4.595775 5.5396605 0.014164418 0.9833695 5.053224 -0.3523123 -3.0110338 2.1477416 2.6403997 0.21735889 0.623431 -1.2403759 8.592302 -0.73969305 -0.27331793 -1.1232328 1.9565907 5.9423 5.064444 -5.2009373 0.80375445 3.4192486 -1.5192614 1.0614095 0.8100873 1.106251 -4.2608595 -1.1128756 0.59995425 -0.15439221 5.488467 2.4272404 3.5628545 -0.34753326 -6.926805 1.7937363 -1.2321208 -4.3972826 1.7267244 -6.2740226 3.8810081 2.0412707 -5.2063417 2.706955 -0.4840296 2.4904916 0.95112914 -0.056458265 1.0451357 -1.8875433 5.4045243 3.888163 -2.496224 -6.8684115 5.502371 0.32599306 -3.2014804 2.3289964 2.2185602 0.1991157 -2.9840112 1.3986485 1.5513321 4.134531 4.77298 6.430972 -0.34952164 -1.3497441 -5.1447783 1.0305997 1.401992 2.8454204 1.080257 -1.3193911 -5.359383 -0.48080078 1.7576137 4.0584345 -1.4444404 -1.6545622 2.6356242 2.0804667 2.1460843 3.4085267 -0.8061333 -0.39818466 -0.4008655 -1.3604476 2.5624723 -0.0740223 -5.3677173 -2.364048 2.0539248 1.0098414 0.8316128 3.7281182 -2.974736 2.1533258 -5.8396397 -0.3902137 -0.13282317 1.4033331 -4.656155 2.1130183 -1.4143004 2.0661469 -4.8250656 -2.770982 3.3580794 0.0038065333 4.0272446 -1.0578222 0.23500317 1.5099542 3.7629597 0.57979655 -1.7402368 -1.4504308 2.1679182 -3.161137 -0.8523184 1.7911745 -3.5151732 1.893562 5.680021 1.8547795 -0.50948656 2.3538024 -1.8505892 -0.17323834 4.695061 -4.0554996 1.6086414 -2.11212 2.0942638 -4.1347823 1.1827835 -0.56478554 0.83178663 1.8696456 1.4345753 1.1538489 5.5388975 -2.3384264 -2.3567903 1.6096028 4.8878727 4.5688415 4.4700966 -0.69047177 0.9528402 -0.5059927 -3.0554595 -1.61829 -2.998352 0.32855695 -1.8420156 -1.7059364 4.7307568 -0.17742978 0.069318935 0.29479405 3.0846217 -1.188559 8.976546 0.6800799 3.2527153 -1.9365753 -0.8898505 -4.9407053 0.12493612 0.4878789 5.2162204 2.2951655	Gamma-Glu-Gly(1-) is a peptide anion that is the conjugate base of gamma-Glu-Gly, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Gly.
52921673	10.848824 21.402058 7.4650617 -9.672332 6.023349 -24.879387 -6.9021444 16.529322 2.1362693 15.254597 21.652473 -14.428482 1.1936114 7.9684124 6.500163 -12.821408 7.077647 0.7695184 -33.877945 12.544151 -21.183737 -18.884584 -17.97075 -18.461338 -18.58204 7.763438 6.294056 20.096994 -9.929389 -17.27062 -1.4716856 -2.953107 0.8497133 16.377796 23.188732 10.035284 4.5741277 19.185287 0.90426886 5.8745666 -12.294694 -2.3885455 -4.0114655 -8.359371 -17.493961 3.3756733 7.774531 -0.66861576 -4.5637064 6.124084 24.053448 0.34964195 13.871251 11.272194 17.34338 -6.923889 1.7845553 -1.880684 -8.184978 -12.985213 5.917106 -12.196025 8.025369 15.05946 -1.5476289 0.2424199 8.268341 1.1655331 7.164953 -1.5953062 2.7254105 5.9928474 -21.310463 6.9689007 -3.0219367 2.893708 -20.231201 9.310762 7.208167 7.3426943 -9.483132 -9.962955 -1.3027761 10.758488 2.7387648 -2.6820455 10.236939 7.456727 18.05403 -9.804203 -2.655912 0.63083464 8.155015 2.401608 -8.717584 0.34457594 14.596678 -1.970896 5.578487 4.6855817 10.851165 8.623846 -11.563003 -1.3163073 -4.2809553 -0.69611645 1.1146331 -2.5111663 8.732005 22.145992 -19.155231 -4.676623 -14.807373 -4.766605 15.153528 0.310964 -5.5875435 2.698121 15.791896 15.218478 22.995714 -4.1048274 -21.488684 -0.24738814 13.919234 -28.117273 30.195337 18.188744 -2.718857 22.560595 14.574027 -2.1564934 -18.656412 19.405245 25.79639 0.32476512 8.968483 -0.7501609 28.657011 16.873592 -0.60819095 -5.739943 4.7897367 16.871527 27.980747 -26.087652 -5.8099756 28.09923 -22.968275 1.261507 13.093303 1.2339563 -23.714666 2.318816 -4.5539336 3.3680599 15.821378 21.720007 25.418795 -11.0336485 -15.991222 5.219799 -19.390224 -11.941744 12.592648 -11.837095 26.439259 15.318174 -19.098152 0.13391584 6.852978 15.661818 9.697766 -5.3869915 0.21040076 -5.6532583 25.904633 10.038689 -0.19538699 -6.949601 2.6297767 -0.07872105 -9.043619 -3.7979164 12.375158 1.1711302 -4.672913 -3.2936933 3.10211 0.78607184 14.389645 15.790457 2.996137 -3.6124668 -5.4740586 6.326995 5.437034 -3.6765668 -0.8312171 -0.39559755 -7.9614487 -9.820157 10.924118 16.85081 2.279651 2.4816058 3.5370665 -4.7127967 14.349013 11.881231 0.7134476 3.8634057 2.7620654 1.4284219 0.9093907 8.870807 -3.4929116 4.8995714 13.968165 -0.79754585 -3.0451896 -4.6627645 -10.953093 7.891491 -19.455359 -8.533004 -5.638251 -1.2482482 0.6733643 -0.7061695 -0.77053875 14.091249 -4.8154855 -7.7633386 2.1334958 0.6756747 18.893764 -6.995001 -3.3817654 -7.195762 6.065015 -0.7284439 -0.74636364 -8.491852 12.022155 1.7075278 2.5866253 -5.445439 -4.3704844 2.2866063 15.105915 7.8767385 6.379552 0.06968998 -1.9556994 6.211118 7.629203 -19.198486 -6.842984 -6.380462 0.49732253 -9.551817 -4.3021355 -4.65404 7.2383113 -2.4774415 8.62907 3.358051 12.072988 -6.354912 -1.1607387 4.5559835 14.678824 0.15493715 20.441246 7.7678375 -0.27713904 -11.217414 2.7565296 2.4435222 -0.069539964 -4.619343 -11.059001 1.3560119 14.93799 -6.057237 0.51845276 -8.433264 9.298619 -1.8866487 18.146492 1.9742062 14.582522 -6.163318 4.7074246 -16.184593 -3.3105848 10.296643 6.55302 8.303204	Trans,trans-deca-2,4-dienoyl-CoA(4-) is a trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-deca-2,4-dienoyl-CoA; major species at pH 7.3. It is a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-) and an acyl-CoA(4-). It is a conjugate base of a trans,trans-deca-2,4-dienoyl-CoA.
167350	2.9652894 10.216377 0.0036913753 -1.5011308 3.3905363 -12.386296 -5.3864975 7.56593 6.10025 6.026325 5.5582047 -9.025942 -2.7730277 10.412476 3.997817 -0.66897595 3.2106948 -1.1356162 -16.852453 7.17459 -7.414221 -5.77236 -12.237428 -3.081463 -7.3081536 -0.06958937 -2.8048465 6.704007 0.5515676 -6.300579 2.57142 3.1867335 2.536369 3.1434946 10.2385025 -0.042007267 1.3573054 6.5607586 2.2415087 -5.1222234 -6.146295 2.3480968 -1.6104718 -1.9455488 -6.104357 -0.610754 2.7506404 0.4562876 1.1238236 4.3063655 6.8115687 -3.914774 4.707826 4.080108 5.6995907 -2.705286 -1.394057 -2.2946794 -5.554846 -5.7269955 0.90580994 -3.2717013 3.737246 5.837442 -4.0979166 -0.7330725 0.055931516 1.7443031 1.3928862 2.2515562 -0.7891637 1.2668312 -7.835711 2.0412803 -0.6969998 1.5314996 -8.135449 7.405889 2.91686 3.302944 -1.5271828 -4.1093254 2.370043 4.482789 -1.8569591 0.02812168 8.3648405 0.50330806 6.813105 -7.224652 -1.8232166 -2.9991908 1.8476689 -2.0241566 -2.8653846 -0.46838465 4.6450996 -1.5108513 0.23416635 -2.0373108 2.3449554 0.48262066 -7.923522 -0.4277787 4.0694733 -0.92456836 3.090642 -1.1444701 2.1121194 7.782482 -6.4911127 -0.37526602 -1.1681195 -3.056932 9.96434 -3.4200344 0.15966526 1.2458717 9.308216 5.286239 8.281383 -0.9973363 -15.481344 0.6987328 7.3554287 -7.720625 14.126928 4.9280243 -2.6185877 6.7537384 2.98551 2.915996 -9.4463005 9.897622 14.6358795 1.8327806 5.3125815 -1.967994 9.606908 9.498455 1.4207917 -1.365327 3.2061205 6.3371315 11.561508 -5.649237 -4.482963 12.670827 -11.853735 2.1485496 9.433995 0.27160755 -13.436407 -0.6528353 -2.9562118 2.7190893 11.088575 8.814209 9.180356 -4.932981 -3.948579 -1.7130297 -12.4505625 -2.8989365 1.0603768 -7.1493564 17.537746 3.882588 -3.6468577 -2.250826 2.9767163 -0.80611277 8.791752 -5.367152 2.1224358 -1.7511268 5.562737 0.25494814 4.426939 3.2878935 -1.5883174 -0.06644468 0.05705957 -3.6767995 8.569273 -1.8624545 0.042610884 -3.3430562 -0.34733805 -3.9125853 9.809852 0.5469666 -0.3758784 -1.6411958 -3.6754048 3.514679 -2.4512184 -4.521311 -1.7151486 -0.69343936 1.8068016 -3.9227002 6.2429442 6.595473 4.1259303 2.9016755 1.1424263 -5.358959 6.0103807 6.649464 2.7445998 3.8284743 -0.94839907 6.5556803 -0.6460933 7.0972033 2.8460078 5.3674736 1.3810862 -3.3191469 -1.790908 -13.385524 -3.4517152 3.025071 -5.049931 -7.0318904 -1.8593626 -3.348026 2.9456284 -4.3849554 -0.793617 5.07226 0.18746641 0.6268329 -1.7975687 1.4994965 6.964098 -1.1208934 -1.3000748 -3.3504977 0.7587162 -5.32953 -3.78197 0.082787834 4.629871 -0.6654023 0.026574515 -3.941828 -0.7067989 -3.615681 4.5831213 4.0945873 3.4325933 -1.0076418 0.96094346 5.783384 -1.2222807 -12.1063175 -3.4069202 -2.1866913 -4.6584063 -2.6472273 -0.9205985 3.1382823 -0.21963212 -3.4468184 1.2255907 0.9300446 -0.24880035 0.6363708 0.7989965 4.5949354 4.6001725 -3.1230402 12.368856 0.9571137 2.891308 -5.820762 -1.5589639 2.007675 3.118891 -5.3724165 -1.0247309 0.32095948 2.2710204 -9.300287 -0.65348583 -4.801447 1.7839352 -4.449389 2.3765216 -2.4113705 7.152482 -3.2425025 0.3681385 -6.422993 -1.8324564 2.8618398 0.1405882 2.3769217	2'-deoxyadenosine 3'-monophosphate is a 2'-deoxyadenosine phosphate having a monophosphate group located at the 3'-position. It is a 2'-deoxyadenosine phosphate and a purine 2'-deoxyribonucleoside 3'-monophosphate.
5265	1.3525655 8.589941 -4.349851 -3.383402 -0.29492977 -5.330118 -10.487017 5.3180556 -6.147586 4.4654565 5.912043 -7.8854556 -0.3829295 8.667948 -0.0997446 -3.1716003 6.539738 3.4296463 -7.6448765 5.261381 -7.3783035 0.16163784 -5.2621465 -8.312053 -0.8765067 -0.23843992 -0.23669812 9.739185 -3.543943 -5.9474535 -1.823845 -2.0522497 2.4133382 5.430289 0.7940513 2.839088 5.7077866 3.2832124 -2.7928252 0.03188604 -4.8827105 1.1555244 7.0445843 -3.9399369 -6.4568295 -2.1153684 6.987806 -4.415829 -3.4997754 0.16733927 8.384757 0.70265895 3.088461 2.5148268 -6.3288984 -0.5938042 -2.8311942 -6.39971 -5.635862 -0.24279521 3.5768871 -2.132392 -1.5042697 5.5954537 -1.7130804 2.350192 -1.4255574 0.004678488 0.540807 3.489055 -1.433908 2.8154416 -1.3678552 -0.2356607 -0.55876637 -3.0621624 0.32824954 9.349626 8.694001 8.670758 1.0299481 -6.6833196 2.0133202 3.9200723 -0.7495916 -5.66778 4.346438 -1.5768342 13.224093 -4.5046744 -1.5404348 -6.251993 -1.199311 1.2621127 -2.5910003 5.205572 -2.8817782 -2.1908102 -8.883397 2.1246183 -3.5667913 -5.3190002 -7.305699 -2.5917745 3.5839498 3.7410655 0.77845144 -5.537233 -1.5811139 6.4329896 -2.0341702 -3.3469617 -4.3814054 -2.3648696 9.482803 -5.29991 3.2450483 1.2782248 1.9071348 7.8909564 0.40514362 -1.7478168 -8.7584915 -0.5067767 8.727558 -8.207382 8.209529 8.017161 3.7041519 5.087192 8.203695 -1.0524011 -12.909432 4.2313023 9.850878 2.6825166 -0.0030000657 -2.8914795 2.9542603 5.6437306 -2.8898156 0.6314175 3.5204463 6.8054338 9.4354 -6.4387746 -5.1284623 6.4092317 -6.1092095 2.6566412 7.347007 -5.5705447 -11.490305 1.587553 -1.9778446 -1.798384 6.21635 3.031922 3.787373 -7.4071894 -2.719688 -2.1692562 -9.767378 -3.5649374 1.506289 -6.681035 14.057853 3.744923 -5.313347 -3.55712 -2.125651 -3.3190842 8.359167 -1.653488 4.0843687 -4.5074244 3.9585526 1.7252616 -8.310546 0.577235 9.41559 1.2173588 -6.737126 -0.818599 8.105245 0.9108672 -6.9916906 5.0725145 -1.1631744 2.4984915 11.860762 -0.30538437 0.47985172 -5.2515125 -6.7488675 -1.7468183 5.3774137 0.062938675 -0.080794066 2.227966 1.8853993 -9.059679 2.0038404 4.377911 3.2111707 3.8092394 3.9884167 -4.286718 6.216114 5.48206 0.8099248 6.3911505 2.739547 0.65737635 9.053207 -0.10230182 -2.7621543 -1.1818261 -3.1160707 -0.9620607 7.3815265 -10.613524 -9.169641 -6.3051386 -10.88906 -1.512922 3.8773549 -2.9168098 1.0113672 -0.55977297 0.81893396 7.242916 3.235189 -2.6543653 -0.7231134 1.9311006 -1.050938 2.8366218 2.3022041 -3.499473 -0.006144285 -8.993445 -8.488603 2.2815235 -4.2787447 -5.2781215 5.4486666 3.580017 -8.351949 2.8226085 8.203415 7.69875 6.93615 -0.8938713 -6.9705358 2.5004249 5.491329 -6.904957 0.85441375 -9.360483 -3.9927435 -2.521619 -7.6227045 4.3548803 -8.089054 -3.760811 -3.353797 -0.9988473 3.5877864 3.9392438 1.8908187 -1.3892648 -0.028002359 9.718387 12.896244 -5.3729067 -0.07099058 3.5257308 -4.775148 -3.3344836 -11.463582 -7.098409 -7.159189 5.3724937 3.8124602 -4.034472 0.4569909 -1.3430662 5.2749844 -0.2149308 2.6198206 0.57887673 11.413448 -2.65302 2.4638681 -8.218494 3.168631 -0.514965 1.5970974 7.117468	Spiperone is an azaspiro compound that is 1,3,8-triazaspiro[4.5]decane which is substituted at positions 1, 4, and 8 by phenyl, oxo, and 4-(p-fluorophenyl)-4-oxobutyl groups, respectively. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, an antipsychotic agent and a psychotropic drug. It is an organofluorine compound, an azaspiro compound, a member of piperidines, a tertiary amino compound and an aromatic ketone.
71581217	2.2701733 7.844799 2.9355075 -14.767392 1.4560211 -12.271395 -4.2366385 9.65434 -9.4867115 4.75296 9.317701 -18.384325 -0.5698011 -4.243341 -4.002695 -6.0182314 -5.336326 5.45618 -17.352709 0.6151658 -13.81371 -8.89459 -1.6392334 -22.90362 -5.2970076 13.285321 3.2207966 13.753095 -9.720286 -10.363643 3.7129228 -9.560905 -3.2746327 11.190598 12.555837 11.395801 -9.79639 21.89145 -7.1848297 13.6012945 -4.6682286 -15.596981 -2.1982913 -3.9386554 -17.767479 -0.97537965 -4.376614 7.548596 -1.456953 14.645823 12.409305 6.6946254 9.223836 9.264781 9.401615 -10.953928 6.1610355 0.42382467 0.333143 -6.176143 -4.198183 -20.361742 7.2935266 21.76038 7.988942 1.6896421 1.9715369 -1.1695533 1.6599121 -2.7279432 -1.0521655 0.39816776 -9.42967 9.183047 -5.9102354 0.56334126 -3.147172 8.954665 2.758994 4.655847 -14.050131 -3.454682 0.6060274 12.102096 5.782747 -4.523913 8.581219 6.715536 23.16164 -7.701053 3.03441 7.4291563 6.9406605 -1.8908439 2.9247875 2.1765945 0.2495327 1.826208 4.9913354 14.017597 10.093523 8.557673 -9.295137 -3.8362556 -11.288198 5.3360114 -1.5842098 7.804556 4.69914 14.688398 -9.657805 5.0541124 -14.083704 -2.450004 3.9821596 -4.42752 -3.265574 8.482785 10.605164 17.744154 18.229042 9.268921 -14.777836 0.23756243 5.4031396 -22.75654 13.175544 21.17451 0.11906564 8.133544 21.338915 -8.716862 -8.985917 8.397468 12.342207 -6.1901026 4.960511 4.0758786 25.508322 -3.5410097 -13.18581 0.43936542 1.7781719 10.4633665 20.033155 -27.05863 -7.9727917 16.967644 -13.791572 2.0390298 4.934713 -1.1855888 -13.604358 7.533598 -6.887213 4.5357966 10.619975 17.45672 23.65131 -1.2688522 -15.600884 2.9681263 -9.717475 -14.331735 11.731206 2.7296786 13.418007 12.422282 -6.978949 11.801279 4.1703806 18.006721 -1.9749323 -0.11386381 -6.1030626 -2.9388247 24.980951 14.111534 -24.366257 -27.622866 2.2800992 1.3033148 -9.415725 4.926334 13.020134 7.721366 -2.4331796 1.6190913 11.408286 17.834595 5.708886 21.646448 -5.669589 -3.2912054 -0.14027098 2.6897533 1.6041075 12.162325 8.057277 1.4644123 -9.7361765 -0.60006183 6.7541027 6.894054 4.4092226 -13.25246 1.1616454 1.2345008 2.2461536 1.4701841 -2.5608938 -3.2242513 6.33304 -12.886525 -1.895937 1.5054924 -13.291591 -1.083051 14.548065 -7.2975874 -5.9744167 8.674212 -6.9440017 8.172033 -30.376762 2.7281039 -9.197481 2.6508982 -13.561511 15.949954 -0.12739919 3.9876688 -10.978227 -6.7002535 4.4021316 -2.2505078 17.065407 1.5939353 -8.08783 1.4022989 -2.1478376 -4.4826903 6.8313346 -4.8023005 10.225463 6.724756 1.7407529 -5.6763864 -8.083117 12.035812 11.299297 0.14752425 -1.5395132 7.456953 1.0593083 -6.226649 10.055604 -12.038102 -10.305371 -3.133352 3.5169213 -9.693109 -1.3841959 -6.040363 9.124877 1.527015 3.012684 -8.670568 14.586766 -7.175443 -6.2708163 -8.07001 -2.0271728 3.14336 6.470699 17.880121 -6.4178295 -6.6682067 10.988812 -6.4801583 -9.874987 -0.875126 -4.528494 -1.1477294 18.523643 5.703303 -0.23158605 1.0302241 12.575193 9.510401 14.783099 4.0125437 13.028392 -5.471626 2.6937447 -16.540539 6.522035 -0.4815976 8.2702 9.149022	N-(2-hydroxyhenicosanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
72193658	-3.8413954 4.726526 -0.73964846 -3.109647 0.5875223 -15.53005 -3.6533496 2.6814604 5.838398 1.7519853 7.2393494 -10.534926 -4.4896603 16.034056 10.187107 0.379646 8.985773 -3.5713906 -22.259396 8.984139 -6.7419643 -13.241249 -2.9123952 -7.272418 -0.66575766 0.0984132 -0.5075003 10.274897 -2.0830016 -4.1640773 0.22820303 -0.3439134 5.9401035 6.7592015 8.073415 3.8251128 -1.6005528 5.791264 2.1425617 -2.4023724 -5.294877 2.2470462 -2.5974407 -7.927844 2.610545 -1.8910546 8.148671 -2.1202703 3.2127552 16.366226 8.3689575 -0.60723037 6.1902037 3.7070053 3.903671 3.5968256 -9.012409 -0.6376662 -4.0218043 -1.5315623 -1.9606782 -5.5667033 -1.9627416 2.556893 -2.999548 -0.88412595 2.6161602 4.7086935 -2.5187352 2.3106093 4.3793406 -1.4031788 -4.8087125 3.1886292 -2.8457153 -8.153139 -13.138319 15.597765 8.42003 8.763779 -2.5639048 -7.714592 -1.6221564 0.7980043 3.111832 -1.8015484 2.0999367 -2.3875973 12.551397 -6.343788 -2.210323 -8.042602 -1.4038134 0.52249396 2.2038536 -0.56915593 4.7808 1.6998001 -4.5678177 -0.67281437 3.4220428 -9.2438345 -12.749346 -1.557348 10.6544485 3.5405176 -0.978725 -3.5635684 2.7549906 -1.3886778 -8.512458 1.2364578 -0.532783 -0.7748887 13.2136965 -8.50046 -0.7444507 -0.63529694 7.161281 10.796057 8.256032 1.8387585 -9.9255705 -5.0254703 10.080384 -13.53399 10.884376 7.8029203 -11.769032 4.6283154 1.7908278 2.8281426 -12.47813 5.3333635 19.250668 8.574377 -0.5531819 -6.5606556 8.965485 13.893536 -6.6349025 -2.9818947 -1.0840197 7.103321 18.123653 -8.136824 -4.438881 5.768132 -11.029207 0.7580291 12.762563 -2.1123245 -18.592186 4.493949 -5.512754 5.2125874 13.062618 4.241288 5.629556 -10.627293 -8.501434 2.0898418 -3.914995 -4.1296215 12.282531 -4.043363 22.000597 7.4228826 -5.1427135 -5.341743 3.0597055 7.2996855 9.098976 -3.6121285 0.17069687 0.038315095 7.6571794 4.1378155 -5.072119 4.1578016 -0.60764974 -2.511991 -14.057946 -3.9826424 3.7711325 -4.73398 -4.9236474 1.3131549 -0.03140212 0.8745338 8.2889185 1.0718744 2.2005036 3.7097588 -7.322683 1.2864242 4.611503 -1.8497477 -1.8596921 -2.2200897 2.1073067 -9.385923 4.7360587 8.01543 -0.06217839 -0.7476051 -3.26429 -1.6834917 4.646935 4.2070756 -2.0131848 5.3956757 -3.2567666 -1.4959441 2.0824103 3.8874836 -1.472297 5.587679 -0.56148237 -7.157247 0.86338305 -9.240558 -5.2333565 0.98772746 -6.749343 -5.6947656 4.927943 -2.5028534 4.8364067 -5.346912 4.6550827 9.672698 4.267587 -1.3201672 -7.2019005 -1.0214487 1.4951544 0.7591461 -5.3055406 -5.713429 -0.72808737 -7.9185095 -6.770948 -0.2089907 6.099187 -0.61972076 4.4440684 -3.2896552 -3.046154 0.33811778 2.4824958 7.5948195 1.0966499 3.8790164 -1.4311855 2.8108783 3.0621626 -12.288371 0.08176343 -4.30692 -3.7515388 -7.1181464 -4.8537545 4.895298 -7.8018403 -0.5609858 2.422325 1.902114 4.3243065 5.473274 5.726917 -3.5978703 -0.8314167 12.305391 14.761861 3.4027362 4.4691873 3.0181372 4.981593 0.6650795 -9.591064 -8.875734 -4.398534 6.4964 9.130037 -9.139571 0.5880902 -2.4000363 12.895936 4.342566 0.79404116 -1.4875897 13.792162 -2.4953642 3.5194676 -9.804576 2.6235838 -4.5369453 5.1702213 4.533648	Quercetin 7-O-beta-L-rhamnopyranoside is a quercetin O-glycoside that is quercetin attached to a beta-L-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, a beta-L-rhamnoside, a quercetin O-glycoside and a member of flavonols. It derives from a beta-L-rhamnopyranose.
134160291	-2.0943115 18.053041 11.501389 1.1849658 3.823617 -45.753086 3.7148263 0.19244936 29.240688 8.205695 -1.9906548 -11.622066 -21.347746 17.563662 12.532772 -7.8164597 10.983058 -16.958279 -56.28705 26.349182 -12.469015 -31.716768 -25.801579 -12.066692 -23.4707 5.8732657 3.1119921 13.642397 2.9205835 -12.84666 4.38409 -2.4247305 7.212278 19.051136 39.81612 -1.5319533 -10.919464 23.949213 4.2582655 -1.8094906 -27.07314 8.734166 -4.4591146 3.612913 -5.675969 0.2579667 -1.8919246 13.596222 -1.1874914 46.39293 15.25033 -7.3052883 21.531113 1.7988611 34.077553 1.1260614 -8.861468 18.961731 -9.025537 -3.600249 7.5021048 -16.981394 -1.1198759 13.925139 -10.869296 -2.7170823 7.956235 8.899619 -1.1475046 -18.628942 1.5227392 10.44463 -18.319103 13.134398 2.586488 -13.204523 -36.62433 27.885017 -5.669486 5.652911 -18.261118 -15.196953 -9.6841545 4.5618644 10.881419 -2.8521898 21.578522 7.3103204 16.691404 -10.273512 -2.1751893 -1.4809371 -0.15454465 4.258174 -2.9619622 -13.998071 19.422949 6.298833 1.1047444 -7.5547686 20.317738 -0.8160934 -30.176523 -0.4251595 20.72423 11.888946 1.8432505 2.614287 4.7420936 9.700043 -14.031115 14.959157 10.817041 -6.04538 33.92016 -20.01955 -12.36778 7.9557095 25.101082 16.70446 23.521673 7.7528553 -28.569582 -8.248993 13.2718525 -47.66091 34.764297 16.683786 -27.188107 17.45745 -0.7992581 6.3985124 -23.868534 35.336044 49.367928 12.391871 14.656809 -5.1968412 29.78176 30.451122 -19.360468 0.82643044 9.162623 8.702563 51.208122 -15.07751 -17.930029 36.631012 -28.472311 6.3272457 23.086313 9.344458 -20.074097 6.491985 -2.9776998 18.06493 39.46844 23.712273 43.413517 -8.909501 -39.884586 2.5348325 -18.629913 -1.3408513 14.590654 -5.199724 65.543915 16.365492 -20.909798 0.32050368 18.35127 23.939056 18.20045 -8.867239 -7.4335384 3.301434 28.668568 24.748114 -5.354392 -2.4006717 -25.135864 6.92412 -22.725014 -1.084246 4.4324846 -7.863872 8.787023 -20.50392 6.571603 -4.314801 13.983509 11.92469 3.8750858 16.436758 2.3738039 17.887487 1.8492147 1.3916354 4.5213976 5.360432 1.454956 -3.2709138 12.529429 30.177013 14.307189 -3.8015556 -8.799745 -0.0432702 -3.5457346 19.03353 4.8925424 -7.274507 -19.787178 -11.145283 -13.759736 19.402224 -3.830931 0.70038414 11.615676 -16.339064 -6.735368 -4.7841506 0.63599575 20.79893 -9.161106 -22.717064 -23.565378 4.1674495 12.840245 9.109528 1.1552091 6.073121 9.519197 3.5404494 -6.1017637 2.583108 28.995535 -1.094287 -32.163277 -14.4723 -8.399679 -6.4544306 -1.3677644 -3.7986357 20.608551 6.105497 3.529312 -18.29784 -4.5146523 -4.037967 6.1899776 7.966567 -14.172773 11.234651 16.589016 21.424957 -1.1532087 -35.522217 -17.71806 7.6173544 -18.032682 -14.004788 7.1268687 -2.290598 5.5333695 -12.416494 16.66111 10.19159 19.355238 -2.8177938 1.8847833 3.4157698 2.1943133 -0.84676355 36.03509 34.263332 -1.3644372 -16.33452 16.471342 14.633072 4.7118554 -9.594337 2.323556 -0.2103484 22.11082 -20.07199 -13.873744 -11.303093 28.160295 7.7229447 7.875331 -11.296727 39.650402 -1.7401555 13.194738 -29.790646 -5.75248 -8.979132 16.431606 9.621396	Beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is a branched heptasaccharide comprising seven D-arabinofuranose units, in an assembly consisting of three arabinose residues linked alpha(1->5) with alpha-arabinosyl-(1->2)-alpha-arabinosyl disaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue.
11787194	4.1278515 10.3412075 0.040435895 -8.9754 -6.769652 -14.736387 -9.881624 3.4187062 0.8392997 11.332865 12.549565 -7.019723 5.1344566 12.050316 7.1281085 -4.574006 13.659375 -3.1767564 -23.322653 7.6646333 -3.584767 -17.535233 -6.9733524 -8.560002 -10.95654 -3.326067 4.5276656 21.152603 -3.2621489 -10.953663 0.8463014 -4.828127 -2.0650728 8.372252 17.245054 1.703902 0.5746715 12.325636 0.55777085 0.36506343 -4.285778 7.515923 7.110183 -9.284263 -4.2520576 -6.1189775 1.5898002 0.94243586 -0.893178 12.789566 15.719074 -5.7417474 8.08314 4.9054923 7.8766007 2.508394 -7.7333927 2.9599445 -3.5506387 -1.6662782 3.978167 -6.4240246 -3.164715 17.4624 -7.1723332 4.95624 5.4847255 -0.59140825 8.336647 -5.237161 0.18557082 5.8966713 -15.567621 4.2043653 -2.2563784 -4.5643296 -19.595726 16.266415 7.0973463 12.098687 -9.143883 -3.0041144 -0.49116343 9.318084 2.294772 -6.520757 1.8240815 -4.928935 16.896738 -6.215819 -0.82675725 0.053419113 2.0309656 5.892724 -3.529525 -1.3074006 9.092661 1.3371685 -5.3735995 -6.1960135 7.3668327 -8.756304 -13.260891 -3.138087 2.456597 7.9830294 -2.333128 -15.299059 0.04072114 8.726042 -7.1693444 0.23878649 -7.2411604 -4.0790663 10.581553 -6.4808187 -0.16015328 7.410718 10.704058 12.270967 7.73448 -0.15569253 -1.2868934 -5.0814047 12.326331 -24.138708 16.816967 10.909003 -5.2506976 10.866077 7.2362323 -0.1460196 -18.96245 11.112587 19.569967 6.691008 0.13137187 -3.1628754 18.596436 16.003704 -5.9101286 0.111757405 -3.7553096 5.0223656 17.599878 -21.984455 -6.164628 9.399062 -14.065562 0.6470516 1.6660762 -0.75775516 -20.427402 7.0169845 4.8198633 0.26590666 10.1650715 11.65346 18.819801 -11.326756 -17.697344 5.1935387 -2.8079891 -8.871932 1.8190635 -0.99515563 20.523468 14.807142 -17.891514 -1.4397722 6.785874 17.911274 3.0263162 6.1907954 -4.742849 -4.5556836 12.228866 11.281778 -6.8366857 -3.1973822 1.6713943 0.43578404 -16.266666 -1.0915465 6.024669 -3.3533053 -15.324932 1.7104218 1.1889828 2.0041502 12.147485 9.759937 4.432415 -0.6695559 5.1625504 0.48451808 15.689979 -0.26982215 3.4812353 6.932002 -1.5263929 -5.6850667 6.4467316 13.395686 1.0712397 -1.3090892 7.1007524 -1.8941536 9.622277 8.3505535 -1.1126815 1.3592304 -1.1662652 -11.2284 2.7514474 4.7455783 -2.557575 -2.628337 7.3877935 -1.2306298 1.3157713 1.033891 -11.792994 6.3996863 -12.216905 -0.8127053 -5.3422174 6.158243 3.0776439 5.0502863 7.033465 9.626459 3.2280443 -8.171122 -0.33770186 2.714401 6.673448 -3.420374 -11.544263 -10.340414 -3.8796778 3.038069 -1.2722793 -2.1899848 0.4333237 -2.184549 -1.523579 -0.3182069 -8.149933 -1.8626806 3.5545409 5.983271 -5.9994063 1.133928 2.0153553 4.1601014 5.445182 -9.408104 -0.48098242 -1.0544251 -5.809337 -6.386596 -7.340119 -5.6521587 -6.5159116 0.87905705 2.5472288 2.4399257 7.3715076 -2.4468274 -0.653167 -6.716731 1.1628273 13.055776 8.490561 0.60911447 -0.62781656 4.702102 5.0627823 -1.1562994 -17.645359 -1.536839 -5.4328165 7.342932 4.592557 -6.646624 -1.6933937 -5.382606 11.120816 6.979729 8.746984 -0.7843177 19.201603 2.0415163 -1.2279721 -18.404099 3.8869472 -4.0500975 4.3795695 9.922534	Caseargrewiin B is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a cinnamate ester and a butyrate ester.
70680273	-1.2721 9.121438 2.0569813 0.95089126 1.510123 -19.508945 2.4324086 1.5229983 10.386464 5.3839364 1.266736 -5.890043 -7.7057686 5.398268 3.597224 -2.3004558 4.7262745 -7.018205 -22.90665 11.654022 -6.5498877 -15.141836 -12.06907 -4.5901113 -9.269171 3.0879278 1.6193795 6.1813116 0.3248077 -6.0639687 1.4647222 -0.6205685 3.8474498 8.945352 15.725621 0.64433193 -4.700262 9.90658 1.6264247 -0.4353488 -10.447888 5.393845 -2.1316743 -0.0182437 -5.629974 0.35078117 0.28797686 5.0151725 -1.978086 16.411602 7.8115425 -3.0580013 9.0449095 3.0693653 14.666359 -0.55039227 -3.9086962 7.9484076 -5.2322116 -4.358425 4.8710685 -6.980076 3.4330232 7.79989 -6.09984 0.820083 4.123572 4.0105166 0.41563118 -5.121447 1.3265744 5.9481263 -12.344986 4.1077514 0.7846917 -4.9001 -15.876789 10.164518 -0.11127332 2.7356825 -8.401238 -7.3449154 -5.485733 2.5902443 3.5201085 -2.6794512 9.582154 2.738739 8.792497 -3.4038985 -2.2435231 -0.30189365 0.5957142 3.7735014 -3.4588456 -3.130081 10.470966 0.62126815 1.3689084 -2.899365 10.738313 1.1713504 -13.571322 -0.89034545 7.201852 1.385665 -0.10852143 0.9222977 2.8861055 6.594347 -7.8630342 3.912581 1.7855258 -1.0829966 14.080386 -8.37271 -3.023892 3.6542726 9.249791 7.5526366 8.65779 2.3889842 -14.315221 -2.46245 6.323635 -16.593452 16.74851 8.5178175 -10.537088 8.7493 2.1533165 4.9965987 -12.488966 16.106884 21.202581 2.3902397 6.9511056 -2.5235057 15.61463 12.317763 -5.0445004 -0.3619724 2.5219636 5.229897 20.919264 -7.9624276 -7.1303573 17.405563 -12.477067 2.821158 9.460349 3.7031302 -10.563965 3.0849526 -0.6563748 6.4373055 18.20052 10.607503 18.32507 -4.956352 -16.164406 0.44228446 -11.023016 -0.49762082 5.3132687 -4.1936774 26.091751 6.886502 -10.815141 -0.9418687 7.9320703 10.75844 9.20392 -2.7241888 -3.056118 -0.25243026 14.462934 11.305992 -0.9811876 -1.6644113 -9.52534 1.6438189 -9.001697 -0.9547701 3.334189 -2.1148627 3.9325533 -8.5011 3.906579 -1.7816057 6.7842236 5.930193 3.6400733 4.4044056 -0.0337563 8.026804 2.5395417 0.56097496 -0.24253672 1.2672199 -2.5467393 -3.6106114 6.9267178 11.642122 5.954858 0.25888038 -1.441534 0.8399408 0.91139185 8.348419 2.492238 -1.5672038 -6.422573 -2.4718208 -4.124648 8.126392 -2.4046278 1.6499983 6.771342 -4.821045 -3.550823 -1.8308293 -1.2246279 9.819539 -4.548739 -9.934572 -9.9579115 2.0689447 2.7664757 4.1346617 -0.33454072 3.5807319 0.92151123 2.4627154 -3.0008247 1.21058 10.257936 -1.8878708 -11.362239 -5.6977224 -2.5188658 -0.8792758 -0.66531116 -2.065257 8.010706 0.99440503 0.37911394 -6.909457 -1.2137984 -2.1345859 3.4907358 2.934133 -5.180019 5.7976766 4.8284793 8.4693 -0.39785075 -14.922382 -5.193072 3.547606 -6.2007794 -5.6194153 1.5115973 -1.6620389 3.5297625 -4.452973 7.566897 4.7075706 8.334776 -2.73272 0.89189047 1.9760362 3.025758 -2.5848608 13.983496 13.140421 -1.8696012 -9.0114355 5.9951167 6.2827806 2.3406975 -4.4246583 0.79186165 0.2445734 8.03514 -10.479465 -3.5134466 -3.1883962 9.915998 1.7741011 5.592301 -8.521135 14.7279825 -2.1643302 3.6373706 -13.411827 -3.5789175 -1.2171621 7.5853233 4.9886103	N'-monoacetylchitobiose-6'-phosphate is a disaccharide phosphate that is N'-monoacetylchitobiose substituted at position 6' by a phospho group. It is an amino disaccharide and a disaccharide phosphate. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate acid of a N'-monoacetylchitobiose-6'-phosphate(1-).
135526603	-1.7619646 2.7565014 -2.1967964 -0.7193187 -0.35005987 -3.8642547 -1.1269869 2.8106997 1.159492 -0.44831058 0.761492 -3.144041 0.63313806 4.1534905 1.1413302 -0.70733243 1.3462352 1.0187525 -5.425556 2.7189174 -2.1141787 -2.673497 -0.020974496 -3.879127 0.47743124 -1.6655576 0.17664015 2.2061102 -1.3889632 -2.5304399 -0.83911467 -1.2479607 2.5877285 3.1551437 1.3910384 3.7645025 1.19867 1.3775487 0.066868804 0.7442119 -0.3663879 1.8991292 0.40119004 -2.6984177 -1.8339022 -0.17227995 2.3639147 0.23171455 -0.5387697 1.9065009 3.5144863 0.0017182976 0.28024974 2.7233684 -0.76456165 -1.3562052 -1.682417 -3.0971198 -1.1673402 0.058158576 -1.1757421 0.071935296 -0.16525389 0.96584964 -2.3649342 1.6140512 0.2683768 2.4741578 -0.26887256 1.1637819 1.6799251 1.2421412 -1.5058135 -0.74740267 -1.3655154 -1.6912454 -3.274691 2.6564 3.5492716 3.9553514 0.4112826 -3.5963383 1.153874 1.0584766 -0.73486006 -1.1554914 -0.49043396 0.7504138 2.206586 -1.684518 -0.75857157 -1.8507181 0.43979445 1.7385303 -0.04988926 0.88457024 0.71357644 -1.289508 -3.3492022 -0.41833436 -1.2330791 -1.6222012 -4.0225625 -1.6014917 2.9279284 -0.28089017 -0.0006175488 -1.3401672 -0.14449936 0.66923296 -1.3485023 -2.302927 -1.9444356 -1.335882 3.296561 -1.1986816 2.3897793 0.33529302 1.0119909 3.58303 1.272788 -0.7204669 -4.26617 -2.4747832 3.0956292 -1.6764866 4.053662 2.4203818 -0.009300172 1.7030046 2.720514 0.80937916 -4.915292 1.5159684 4.865769 1.7287129 -0.060123943 -1.5993274 3.6183412 4.386998 -0.21766724 -1.7192695 -0.35341302 2.6601515 5.294442 -2.4844315 -1.1570168 1.9852867 -2.5441358 0.6009167 2.8906217 -0.94958735 -7.4254165 0.26928005 -0.07877499 -0.28291148 4.142021 -0.0849549 0.5419386 -3.5231376 -1.083673 0.045062304 -2.4211237 -0.8669976 2.2692847 -3.359811 5.8657503 1.9219438 -2.5977647 -1.646793 -0.1539503 -0.035487592 3.772288 -1.7179555 1.2838005 -0.5232035 3.430704 1.2561226 -0.68718374 1.5059338 2.8583877 -2.3782215 -3.5143154 -0.31123525 2.4017498 -1.8079565 -3.2870753 1.0664479 0.20873712 -0.74877715 4.390454 0.56991744 0.7027981 -0.90148175 -3.410949 0.1343991 2.5952883 -1.0027993 -0.98886114 -1.3002139 -1.5536621 -3.736679 1.0128889 2.469643 0.14650002 1.171054 1.704395 -2.1089227 3.5763278 1.6275262 0.057408676 3.1911428 0.9337113 1.0085571 4.118699 0.2266936 -1.5980301 0.7960677 0.56513906 -1.7378745 -0.042107716 -2.9505467 -3.8771572 -0.041710157 -4.164886 -0.764154 1.4477608 -0.5085149 0.3105077 -2.731072 1.0874994 4.022749 -0.3904019 -0.3653271 -1.6165295 -0.5020224 0.08621511 0.21588469 -0.15349516 -0.66319805 1.0493056 -3.1031275 -2.4449298 0.6147957 0.29753047 -2.7294748 2.0765338 0.45927346 -1.343701 1.1607939 3.6590462 1.9517714 0.521862 0.67079306 -1.922876 0.23617381 2.06198 -3.5890393 1.0286133 -2.0830958 -0.6710293 -2.4210734 -3.3199043 1.0407934 -4.147432 -0.56555885 0.5730037 0.37586695 0.7863262 0.5970647 1.9314096 0.1582446 0.36504397 5.008434 3.2871797 -1.108746 1.5848122 1.504298 -0.580726 -1.2233306 -3.700562 -2.5144165 -1.3149661 2.187416 1.9754803 -2.4918678 0.66451913 -0.29700968 2.7823062 0.076167926 1.2281692 -1.1967059 3.924178 -1.952328 0.0043718815 -2.4624014 1.1678334 -0.91099954 1.8728735 2.3419824	2,6-dihydroxynicotinic acid is a member of pyridines. It derives from a nicotinic acid. It is a conjugate acid of a 2,6-dihydroxynicotinate.
21468608	2.5208163 2.0906804 1.5580579 -6.793825 0.5859537 -4.667891 -1.4530743 5.23762 -4.9001307 2.9466248 4.5676517 -8.560006 0.8688973 -3.3295817 -2.541053 -4.033398 -3.2583334 3.6799757 -6.1429024 -0.9943106 -6.522344 -4.0436363 -0.7926076 -11.557135 -2.0616007 6.5608625 0.7626605 6.7482586 -4.898323 -4.663247 0.5995438 -5.3832626 -1.0142252 5.1061854 5.8368564 4.6011596 -4.8427734 11.151338 -2.479069 7.807543 -2.4245455 -8.102444 -0.016448863 -1.5729403 -8.155702 -0.3624134 -2.1534083 2.6450136 -0.67180145 5.852741 6.856545 2.6144888 4.4171715 5.195498 4.103347 -5.965952 2.1762812 -1.7417392 0.4259696 -1.9685173 -2.1519186 -9.222686 0.9057552 10.428516 5.068174 1.4889413 -0.18330708 -0.9045337 2.3760436 -1.6714265 -0.3818137 -1.165586 -4.598715 3.7955904 -2.8490767 -0.25394422 -0.843762 4.235068 0.09071608 1.3463795 -6.014175 -1.601912 -0.1647216 5.7884445 2.1199338 -1.504029 2.481555 2.976736 9.373675 -3.7546299 1.8785193 5.8132 3.41181 -1.1812053 -0.122893736 0.13820699 0.909704 0.07042744 3.3561757 6.3048434 4.480971 3.5535867 -4.20528 -0.46252686 -7.668515 4.2528715 1.0989192 0.98594254 2.0768962 7.6292768 -3.7460783 4.0233154 -6.4600186 -0.9775192 1.8329833 -1.3330036 0.4372738 3.052956 5.753664 8.071617 9.778478 2.9696693 -6.097183 -0.6589851 2.154673 -11.190726 6.454039 9.101476 1.495836 3.359882 10.889966 -6.000518 -4.1603336 3.5932271 5.146345 -1.5271416 4.341551 2.7615838 11.459296 -1.7666885 -5.9097705 1.2502729 -0.06757662 4.5673494 8.8348875 -12.136168 -4.018621 8.166068 -5.463824 1.2541599 1.4932749 -0.3653494 -6.0829024 2.2409418 -3.765061 1.8569946 5.1839046 7.730164 10.689887 0.2822159 -7.780378 2.2219832 -4.1704717 -7.457962 5.3896227 -0.42265508 4.7383657 7.949632 -4.4555435 5.7897162 2.697661 8.082162 -1.8475946 1.5015833 -2.311849 -1.8561244 10.598326 5.1090145 -10.510944 -12.771664 2.6442838 1.6413994 -3.9766035 1.5868105 5.8307753 3.2679367 -2.571315 1.1592295 4.6858025 8.742622 2.564661 11.387332 -2.9689488 -0.74433494 -1.7447221 0.6253107 0.7978518 5.9947433 4.1477838 1.0580091 -6.5880995 -0.708481 3.014993 4.0633807 0.45561367 -6.933585 2.0147676 0.48459238 0.6670949 1.4344351 -4.084829 -1.8417065 3.6728806 -7.1449018 0.62072915 -0.7025742 -6.6139674 -1.6416707 6.458105 -2.651622 -2.9785001 4.387829 -5.0354385 3.4927495 -15.667035 1.529786 -4.0387826 -0.058827378 -6.550479 6.690896 -0.20202167 2.4242175 -5.3341966 -3.9305305 1.7658833 0.096264616 9.217968 -0.15399127 -2.5244784 1.6265287 -0.7395288 -2.2783296 2.7277563 -1.8838729 2.772 2.3484411 2.2020724 -1.6294067 -4.1392317 4.9013357 5.2058344 -0.5282973 -1.3478419 2.5753033 0.25861332 -2.1347342 4.723816 -6.2506566 -4.963604 -3.0636253 1.5511663 -4.296138 -0.49812937 -3.261859 4.422141 1.106447 0.43931347 -5.3305216 6.6935406 -2.463999 -4.067828 -4.302071 2.0333505 3.454527 1.1504705 7.1426115 -1.7842027 -2.9615307 4.980392 -4.4585724 -5.355001 -1.3099631 -3.3728538 -2.0112023 7.581915 3.2423828 1.2948246 -0.6991424 4.9941964 4.4470863 8.697143 3.1373508 4.840985 -1.3988117 1.496407 -7.4679 3.9147265 -0.79055333 3.9318619 4.5246396	2-methyloctadecanoate is a 2-methyl fatty acid anion that is the conjugate base of 2-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-methyl fatty acid anion, a fatty acid anion 19:0 and a long-chain fatty acid anion. It is a conjugate base of a 2-methyloctadecanoic acid.
461	1.8328997 2.7637184 1.8923721 -7.2719154 3.7023294 -6.822707 -2.652268 4.788075 -6.134609 3.2191296 6.832154 -9.39456 1.3779285 -0.29621747 -1.7813767 -5.1776056 -3.083121 4.0177917 -11.952449 0.32000628 -5.7881823 -6.3209662 0.55786777 -11.268632 -3.1990008 7.999676 0.03824078 10.408409 -5.154904 -8.41577 -0.12186728 -7.5744762 -1.9384484 5.211955 6.5160975 6.791769 -5.3700423 16.189268 -0.40319005 9.9386 -4.4708767 -8.162493 -1.883345 -2.204023 -12.269475 0.55250454 -0.36136046 1.5117584 -0.21911012 5.063149 8.477249 2.364024 7.4078155 3.5735133 7.069891 -7.1012464 3.2703004 -1.7393168 -0.86360955 -3.8215692 -0.955207 -11.053371 2.5582614 11.356647 3.9389887 2.3476994 0.5231869 -1.0458069 4.494468 -3.9832885 -0.4668665 0.5776403 -6.4095554 6.135968 -2.1365674 1.0200428 -4.19747 4.500302 1.2612116 4.221905 -6.404371 -2.1074975 -1.2600387 6.9311304 2.9514673 -1.3390068 3.8956528 4.2807765 10.717572 -3.9663348 -0.032556787 6.164034 5.8451385 -0.7522211 -1.1434424 0.9332304 3.5216742 0.30597737 4.85663 6.234408 5.3878436 3.1029708 -3.6149514 -1.3514948 -12.007983 4.08197 0.60224575 -2.3152716 4.3252053 10.938991 -6.648493 3.7511437 -10.354321 -1.5318434 3.0344903 3.5994532 0.15984358 4.560838 5.4809856 7.7746673 12.44818 1.2879465 -6.4148684 -0.9286553 2.6265182 -18.319403 10.067981 13.875312 1.3623734 6.997218 11.69865 -7.579222 -5.2416434 4.1004148 6.2076488 -0.2443869 4.3461943 2.317682 15.634535 0.048542902 -7.8011928 1.9019129 0.1232751 4.950342 12.9425 -14.882132 -2.6854525 10.470919 -7.6345754 1.3806884 3.6361725 -0.26793146 -11.186617 2.398853 -5.543722 4.8112082 5.5644884 10.227755 16.026445 -0.96192646 -10.291272 5.382576 -5.5858774 -9.325167 7.534664 -1.8483984 5.3139043 11.307963 -3.922868 8.516916 6.07115 10.887429 -0.66259503 4.5350823 -1.2743683 -0.20394947 16.69503 5.413049 -12.242244 -14.208232 3.8241198 1.6338394 -5.8239055 -2.2106438 7.727989 3.9292717 -7.440686 3.3337154 4.507537 9.613776 7.3099623 15.643138 -1.8923025 -1.9179271 -1.45718 0.30829626 1.4415549 8.437752 5.088328 1.1380653 -8.094195 -1.5749089 3.3294609 2.8516517 3.1801982 -5.549262 2.3658261 0.2709903 2.4736345 2.6411943 -5.1317735 -0.9841577 3.824825 -7.772428 -0.4049036 0.03661 -7.2353606 -0.98152095 9.535415 -2.8666008 -2.884697 7.225962 -6.1224365 4.288768 -17.82041 0.44579327 -5.1214466 1.0301158 -5.8756223 6.1746902 3.956486 3.9601972 -6.6449213 -7.129678 4.1505013 1.8217356 12.410058 -0.4834195 -5.5903707 1.2945192 -0.83827806 -0.9688234 3.5687048 -2.8654954 3.7113652 1.6541777 1.5362136 -0.33734605 -4.2211986 5.560733 5.6938148 2.3844275 -1.7158542 1.5977318 0.9242224 -1.8023422 7.206322 -5.799233 -5.676363 -5.344882 3.9927733 -7.1499777 0.119733274 -5.5983276 7.781736 1.8389251 0.64539784 -7.198653 8.43145 -2.8975713 -6.552867 -3.0339506 5.1995244 6.179324 2.7639973 9.145317 -2.970952 -4.3897367 4.822874 -6.935373 -5.6511803 -1.4949327 -3.3539908 -1.5111727 7.8161683 4.660196 4.399938 -2.6579685 4.858225 2.4984589 11.885788 4.6557097 6.5724263 -2.6641653 3.8622694 -10.767721 2.534915 2.7535148 5.766128 6.3328037	O-palmitoylcarnitine is an O-acylcarnitine having palmitoyl (hexadecanoyl) as the acyl substituent. It has a role as a metabolite. It derives from a hexadecanoic acid.
6915744	-3.5816836 7.410343 -4.1565933 -3.0546598 -7.6156926 -12.285854 0.5843415 -3.2761185 9.143687 12.141037 8.587377 -7.8636584 -11.157538 20.057877 8.89467 -0.5963868 17.45834 -8.768439 -36.83996 14.45724 -8.126579 -25.739323 -14.275874 -0.5930542 -15.204481 5.11533 -3.2344356 19.772303 3.2015154 -17.677458 8.843267 -3.5291705 -5.511313 17.93458 28.70061 -2.4405427 -10.3370495 20.722181 -9.061838 -6.997731 -14.998816 12.722794 4.611232 -12.03674 -2.673183 -9.405044 -0.3738224 -0.11305663 3.137352 23.44602 12.982028 -14.976912 16.113926 -1.6446571 16.324486 10.015945 -9.474574 12.791798 -10.677451 -1.90887 6.1208496 -7.96388 -1.8206555 29.337156 -7.622232 -4.9016047 9.631504 8.140801 3.6698575 -9.1227045 -11.170724 2.5630255 -22.67558 5.9551067 4.141936 -5.908934 -18.435379 21.216463 5.3449397 13.332608 -15.064738 -1.5107551 -2.137408 11.530112 6.8114038 -8.6562195 10.456814 -6.153109 23.089748 -9.15598 -2.8204508 6.1611524 -3.3040655 0.61550343 -7.8403783 5.3690305 5.5125127 6.324805 10.445544 -7.2904553 12.512354 -14.684744 -14.609381 2.0543282 13.6502905 12.354334 -0.76051706 -15.738251 -8.632786 16.06975 -16.667286 6.918321 -2.9951882 -7.0153217 21.250616 -11.293829 0.44996345 5.806352 10.297482 10.436155 8.778226 8.00618 -10.893035 -0.50094247 15.455531 -35.94624 28.0141 7.599851 -13.393336 18.411463 8.298177 -1.0142478 -25.567694 24.380068 28.659687 8.813896 9.806365 1.4491339 21.334732 21.415277 -12.613654 -0.22546127 -7.997413 -0.22703692 16.384954 -10.973777 -11.904318 20.354546 -19.95515 -0.040913492 2.6953783 4.3080235 -19.847502 7.692866 -2.0591514 -0.65724623 21.660141 10.49572 22.234846 -15.798372 -22.267092 1.6420424 -14.70981 -0.17971528 2.3952737 -2.0071447 36.610874 20.418074 -24.060226 -1.8047369 15.397382 22.74541 6.374361 4.683764 -9.434046 -8.006491 10.943665 17.588638 -6.9749055 -1.1147544 -14.779981 3.7220128 -16.236946 -1.0203861 3.5911999 -8.69066 -7.694113 4.8296127 3.668661 -0.062357146 7.9741807 10.485537 3.8906412 4.9848166 11.6094475 -1.8514352 8.15532 -1.3458691 3.7861109 10.71304 3.8907657 -0.11697166 7.8096123 21.786045 8.71712 1.5814421 1.0466106 2.3124683 -0.46684346 10.522906 0.23666266 -4.906113 -3.3891 -14.726059 -0.5719356 10.343965 2.7871835 6.1342316 0.48680958 -0.13733727 0.054153338 -11.008485 -1.734184 8.250325 -11.351114 -13.731525 -10.225037 3.11287 4.740915 4.308402 6.2144837 5.117117 3.1854146 -3.3094187 -3.8861716 4.1700907 8.607608 -3.1080875 -17.661345 -13.748308 -4.5990877 0.7463155 -4.5772824 0.9245833 1.875695 -1.9624022 3.4740887 -2.4742172 -3.9679701 -12.226299 8.166886 0.04649545 -4.7169847 12.205461 6.283521 11.259643 5.4374194 -17.304785 -2.4419231 5.4214115 -13.755217 -1.289871 -8.946595 -5.8397512 -0.71498895 -2.6853652 4.9687557 0.51225424 13.04325 0.11363496 0.8544598 -11.768988 1.4173614 4.2492375 17.952854 2.8837647 -3.4681299 -3.0758755 4.4818697 -1.1439023 -15.855732 -9.9881525 -4.86335 11.779222 8.187336 -12.653224 -8.994357 -5.972298 19.215492 8.2773075 1.5764134 -13.335326 29.26883 -2.215906 -1.5472215 -26.506584 0.12641582 -4.287268 5.9217114 13.179358	Roxithromycin is semisynthetic derivative of erythromycin A. It has a role as an antibacterial drug. It is an erythromycin derivative, a macrolide and a semisynthetic derivative. It derives from an erythromycin A.
90659883	11.688709 27.021786 8.04979 -11.687419 3.5685384 -26.907444 -10.8606 14.215231 -5.7333207 21.351961 30.99656 -16.921396 4.1275945 10.538798 8.996611 -13.049111 11.513521 5.8882885 -39.9594 14.316443 -19.086798 -17.026138 -16.669758 -21.945082 -22.267855 11.881701 5.939778 27.777372 -11.647691 -19.454304 -1.2241341 -7.81117 -2.8262737 17.366533 33.178566 14.94382 4.892844 25.021551 0.09862207 9.283199 -9.569626 -10.263268 -6.175298 -8.7806 -22.942703 5.267694 9.06368 0.29335302 -7.8356047 9.534706 30.342117 4.8673806 20.84859 15.316718 19.800583 -10.750069 -0.1461091 -0.26947165 -8.835783 -15.918846 6.8785768 -19.412031 6.0052047 23.344606 0.01597318 0.53412986 10.107628 1.5997732 9.730535 -10.960424 5.7615094 4.3376546 -21.587807 6.8605804 -2.1666384 7.063771 -21.012276 15.653813 11.0491905 7.598912 -10.415837 -8.150324 2.2247756 18.29585 4.562299 -2.67957 9.270623 6.187566 24.333586 -17.442266 -1.8084538 1.2133306 15.295281 -1.0688324 -11.509733 -0.6283959 13.014523 -0.06035965 6.1965837 6.734409 13.135827 8.5848875 -14.927026 -1.8050079 -10.155249 2.2590415 0.045674354 -1.5177269 13.0352745 27.258316 -22.256054 -4.507852 -22.854317 -8.246365 13.229629 4.038001 -12.761873 7.9584184 20.188408 20.356146 32.83991 -4.042337 -16.774828 1.1166499 22.787323 -41.93023 36.441082 28.839052 -8.521088 31.585512 21.034492 -8.587551 -20.352365 19.21095 31.015427 -2.8391953 11.731636 -1.668629 34.08305 20.064665 -1.5693505 -6.3554616 8.169439 19.684322 32.727585 -34.875725 -6.949546 34.48068 -28.401615 -0.18107414 11.958464 -1.1981038 -31.579737 2.8983982 -6.8436093 5.678863 14.137015 26.625002 34.031925 -13.943216 -22.166664 9.729176 -19.516228 -14.1379 18.835758 -9.790829 25.281357 21.432713 -20.336374 3.707645 5.5492616 17.60959 10.270102 -2.9066226 2.4347258 -3.5947208 32.26224 10.552794 -3.2959583 -7.310623 1.2845 3.3549514 -9.901112 -4.3218617 17.672949 1.3616438 -6.970829 -5.553481 7.3923874 5.2860656 14.683225 21.40069 4.05202 -4.7964315 -3.425246 11.479983 9.753729 -0.72411585 2.9539442 1.705765 -6.724065 -7.944204 12.50433 14.675147 7.143181 -0.5414664 3.5145686 -9.851164 16.390636 8.676716 -1.6168933 6.50475 8.346124 -5.577153 3.7487826 5.990288 0.33735684 -1.2849987 17.271955 -4.581834 -6.2286863 2.4247048 -14.553677 9.239416 -30.41488 -4.4372854 -12.423034 -3.9661288 -3.1005654 2.4215374 5.0439324 14.131442 -4.3588605 -11.844765 5.237447 1.7221972 26.970737 -8.996717 -10.283624 -12.341389 4.351659 -1.3652573 0.23248658 -9.512644 10.590692 4.8805094 -0.42050058 -4.594974 -7.14075 13.220107 22.452137 9.818407 5.0395527 1.4939517 3.02717 1.7957298 14.908479 -19.595057 -14.311853 -10.443151 4.498012 -11.583161 -7.9679265 -7.5691957 8.052114 -1.8669064 13.783128 0.768296 18.229671 -8.023804 -5.4697413 4.8369055 12.74186 1.4165884 17.927343 17.693176 0.03455989 -9.069702 9.184444 -1.8263968 -4.284252 1.5674847 -13.127032 4.186338 19.50802 1.433105 0.8829578 -13.517039 13.68103 3.681606 18.84498 2.23037 17.822989 -7.0917583 9.228594 -14.19601 -1.4533688 10.856231 4.6988482 7.5141854	(3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-) is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 4-saturated-trans-3-enoyl-CoA(4-). It is a conjugate base of a (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.
25244480	-3.5914712 8.088317 -7.995648 -0.73322105 -7.2017827 -16.081701 -8.945985 -0.34384775 11.484285 7.2924447 4.082153 -9.429583 -3.9850204 24.551405 12.711359 0.23514745 16.20976 -3.3829439 -29.376217 8.852549 -6.3978224 -23.411283 -4.5881615 -3.594403 -4.215712 -0.1325066 -1.4025099 17.288641 -2.245464 -11.142849 0.320245 -5.4690685 5.436779 11.943965 15.62288 4.3100986 -2.1981485 10.28678 -1.6429257 -1.7344575 -3.5563958 7.846579 3.8543332 -15.448285 2.2514582 -8.539398 6.236136 -2.60676 3.7767575 17.920786 14.098232 -7.486199 13.541272 4.488024 7.6828847 6.5057364 -11.355349 -0.43693423 -5.9235034 -1.7063922 5.6646433 -7.6257706 -4.2629895 10.108828 -8.114567 -1.8772788 5.5520577 16.257055 -1.7091758 -1.8562392 1.7028553 2.9077919 -14.052025 -1.9812995 -0.15108612 -11.067422 -14.551917 17.758165 12.440868 17.106516 -5.0358524 -5.8777227 1.507854 7.550268 3.0969207 -7.175003 4.301906 -7.942184 16.413969 -7.8130383 -4.4319687 -2.4984298 0.49947226 2.0290384 -2.757451 5.605043 5.559207 7.268507 -5.624057 -5.9158964 3.60298 -17.016085 -17.713203 -0.79823035 14.681421 3.7006881 1.2460223 -11.163247 0.22790967 -0.75030315 -8.851695 1.1757178 -3.5560458 -3.799894 18.328178 -8.930334 3.2112327 -0.42883813 11.195974 12.26286 8.963475 0.47806424 -10.272746 -6.0260873 13.790846 -21.75154 21.954964 5.053235 -11.998916 12.744123 6.667047 5.348737 -17.812088 8.450545 26.912828 10.114898 1.2956182 -1.6132663 13.172001 23.27937 -6.3992624 -4.8967433 -7.9223475 5.670793 17.717216 -10.480693 -7.0174336 8.20293 -15.301329 -1.0406139 8.376063 -3.6356304 -30.60815 7.2919855 -2.492429 0.25328606 17.664185 6.7472296 8.299533 -12.757256 -11.9342785 5.977244 -4.800408 -5.0639277 10.221087 -3.9633455 24.443941 13.8936615 -15.909402 -8.219122 4.060335 15.272308 8.454502 1.0032227 -2.4543014 -4.045737 5.1501927 10.923306 -2.3070862 5.1500907 -0.9891764 -1.2726824 -16.966446 -8.569843 4.357911 -12.469477 -16.309908 8.032955 2.9671915 3.1608057 12.072707 6.207948 1.07194 3.4926877 -1.9533966 -2.0138125 9.145159 -5.0976896 0.19774164 2.4211679 1.3673202 -11.636337 5.049362 15.90147 -0.32827038 2.0310369 3.6415656 -7.0020347 9.5691805 6.7491755 -0.14020714 8.245651 -2.1995249 -6.2149906 0.91391635 3.1001537 -0.8849154 5.3445673 0.06234272 -9.808745 1.3581223 -13.468498 -5.374401 2.037559 -8.700375 -11.474066 0.9098188 -1.9889134 7.1431127 -5.466335 10.115883 13.9953375 6.7468843 -5.3395386 -3.4417043 0.15918243 5.1489916 -1.321352 -7.4875665 -11.191942 -4.4639845 -6.07911 -9.705118 1.8594003 2.9771628 -5.152504 4.1925926 -0.7864847 -5.3837748 -9.91333 6.3956356 7.8947964 -2.5423138 6.0668406 2.5871243 4.7167473 6.837565 -12.94861 1.1406677 -2.8754008 -7.669527 -6.4976263 -10.992995 0.89518464 -11.909303 1.0307488 3.6534424 -0.11297954 3.8822675 5.0207257 7.185332 -5.9171267 -0.55849016 13.563161 11.280126 -2.0361621 6.195057 6.9599724 3.5929668 -1.4001958 -18.190065 -7.2965755 -5.414156 11.603064 9.984741 -13.784683 -4.6865606 -0.7047563 12.64932 5.1386075 0.0253724 -3.0519876 21.428526 -3.5388687 -1.7422223 -18.499159 5.549477 -6.971025 2.4200687 8.3670845	27-O-demethylrifamycin SV is a member of the class of rifamycins that is rifamycin SV lacking the O-methyl group at position 27. It has a role as a bacterial metabolite. It is an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and a member of rifamycins. It is a conjugate acid of a 27-O-demethylrifamycin SV(1-).
440707	4.757638 6.444635 -2.1949143 -2.1951475 -5.9314976 -6.8020954 -5.1684885 -1.6316664 2.2291112 9.115002 8.961487 -6.5787897 -1.2790338 10.075072 2.5940132 1.0539516 11.322159 -1.658823 -9.444271 6.2622433 -5.9642005 -9.71946 -9.630403 0.3576244 -8.094863 1.4328883 -0.8881781 14.849102 -0.8143603 -6.5509872 -0.26513204 1.2659823 -0.7992225 5.107714 9.163541 1.590696 -1.8531238 5.699698 -4.4660144 1.892953 -6.1941295 2.9560301 11.686419 -3.1036482 0.35650232 -1.8473384 2.7974968 -3.119397 -4.203378 3.8173885 5.700149 -4.8415236 3.698491 -1.1234794 2.318264 8.171205 -0.5929632 5.9736104 -2.0785048 0.20858318 6.1532936 -6.0839157 -4.277707 9.286273 -3.577171 -1.4585992 2.9071915 4.570854 2.0482917 -1.8973192 -3.9971862 1.724118 -4.6001 -0.3553337 6.112518 -5.4257693 -0.67267555 9.568068 4.236629 4.6286077 -2.6955004 -3.5971649 -1.1067302 7.7909546 2.2945406 -7.758082 5.1108475 -2.735905 13.702828 -5.3435 5.1948166 -1.5455806 -4.2417145 2.7651072 -3.6855109 7.12012 -1.4353724 0.57856953 -4.6340165 -1.3159518 0.35318038 -10.415969 -9.667511 -0.5785943 5.1688266 2.904955 -6.9595027 -8.863974 -6.0595884 8.962597 -8.939104 2.4979193 5.073416 -0.55897605 8.495683 -4.3406167 -1.68451 -2.3933063 3.785364 7.148191 1.6855025 3.72173 -5.6105056 -3.1040092 7.845213 -9.541226 8.871097 5.236429 -3.1453247 10.071419 3.1867652 2.6975324 -10.26219 1.413926 9.03894 4.7086797 6.711519 4.155871 9.954682 7.129226 -6.2353163 0.5851506 0.2828864 5.370817 -0.4300084 -6.3201838 -6.688043 4.4544373 -2.742834 -0.06202552 -3.8569982 -2.6164715 -7.050548 1.2352161 4.1214633 -0.6602369 6.3497357 4.035245 5.0022945 -2.78073 -4.445891 2.7311 -8.49523 -4.3726683 -11.254015 -3.051866 8.815399 0.4116545 -5.982759 -2.4142747 -0.43789506 3.0547657 1.8709519 0.49671426 -2.5239177 -3.2283807 0.66537166 8.210721 -2.0708 4.005337 -3.5923853 5.6980715 -10.046132 -0.6093315 5.6920066 0.13748662 -3.702122 3.1635838 1.018742 1.9636496 7.9901757 6.3717413 6.959439 -6.521178 1.6384346 1.7293944 9.924649 -0.8415122 0.5626124 2.3080285 2.0339892 -0.821696 5.994494 7.1743045 6.314249 6.6401873 4.285267 -0.46946445 2.0199585 6.9347005 -0.06047766 -0.84089875 -4.238964 -6.745935 4.4840074 0.6660322 0.090131365 -4.0395913 -0.11350101 3.6159658 5.251419 -4.7479177 -4.1488323 0.48250252 0.5003264 -7.0852404 -0.6903254 1.2346615 0.35595328 3.6371112 -0.6015308 -1.0886312 4.6601973 -2.788654 1.5799562 3.954083 2.438138 -0.11769372 -1.1943644 -9.170735 -5.2197256 -1.6904992 -5.8082747 3.040257 -6.4920197 -4.0242424 -0.18990824 6.304594 -1.8361331 -4.360371 3.6526136 1.0518825 -2.1978092 2.3884118 -1.0789498 6.1554217 4.554618 -1.82961 3.4825914 1.571517 -7.1293206 0.6156839 -4.118208 0.9588457 -5.814681 -5.7838583 1.4892706 -3.0137382 3.838149 -3.3558187 -1.247005 0.2611069 -4.6990685 8.853739 8.124423 -1.1520457 -3.2323618 -1.6393944 -3.260072 -7.588495 -10.6136465 -4.2125998 -0.44880468 1.5230081 0.48902836 -7.6587043 -10.987393 0.01363682 9.22073 4.3763885 1.8511484 -1.9576248 11.903772 1.3977011 -3.4708364 -9.448487 2.5498435 -2.6125593 2.6841192 5.510311	11-deoxycortisol is a deoxycortisol that is cortisol in which the hydroxy group at position 11 has been replaced by a hydrogen. It has a role as a mouse metabolite and a human metabolite. It is a glucocorticoid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a deoxycortisol.
132472314	5.049725 10.490847 1.4206381 -7.084698 -3.5167863 -7.9760613 -7.7762756 3.0013576 -11.1854925 7.770733 13.406851 -7.7644577 4.9463854 3.9305763 3.0091307 -5.198251 5.6918964 5.5849247 -16.423334 4.525325 -3.2246654 -4.983692 -0.8123515 -9.688074 -7.314928 5.27413 5.3845687 12.171191 -5.8436646 -8.305304 -0.009747155 -5.1807876 -4.2849336 5.9490185 14.929524 8.709468 -0.22975847 7.471894 -0.29970232 5.2817464 0.77916414 -6.902776 -1.3635137 -0.89281243 -8.318361 4.6493583 -0.89805305 2.4105048 -3.479989 3.4463005 8.558678 6.5893636 5.7727656 6.2347965 1.5476954 -4.5454865 -2.2907374 2.2455432 1.6986444 -6.121687 0.75160974 -9.346756 -0.41955596 11.220995 2.5457497 0.58794576 4.0670643 0.015103757 4.68219 -9.674407 6.9832473 -0.31374794 -5.97911 1.2497661 -2.1032634 2.6694386 -5.5916076 8.332636 3.8114464 4.3510566 -4.4506693 0.77018994 2.3579748 11.654675 2.461536 -2.4110858 -2.9503474 -1.0408509 11.760918 -6.37428 3.7157714 2.1396778 7.9996986 -1.954905 -1.3685267 2.2342446 -1.6881883 0.9791934 -1.0070524 3.6761887 5.587398 0.19021152 -6.8026967 -2.831837 -5.6560216 5.4998794 -3.0604508 3.430448 4.1779633 5.687385 -4.9435716 -0.569176 -12.102366 -6.4370947 -0.7982677 0.56870943 -9.00753 8.908687 6.272667 10.782069 13.000928 0.2706789 3.1590703 2.558774 9.174246 -17.699383 10.141088 13.309954 -5.5083566 8.735728 9.896245 -5.087823 -5.3757877 2.7938786 9.265629 -6.601203 2.3784363 0.08278978 14.071467 3.8000944 -2.9495127 0.39544788 3.9984546 5.819347 9.867983 -16.525072 -4.9003825 8.815449 -7.600855 -2.3795314 -1.8792188 -3.0339568 -11.613723 4.2154436 0.33180898 -0.7919865 -0.20691597 10.147429 15.082218 -2.5141165 -11.351808 7.817497 -0.013320327 -5.775292 9.808526 1.4997686 4.4836917 10.564467 -2.5046272 5.589912 -0.95069116 11.3675 -0.84872925 3.0119417 -3.3478982 3.9138446 14.398407 4.752641 -6.4979687 -6.3543415 1.4872775 1.7839136 -8.982334 -0.370989 7.1239448 3.4116092 -5.681536 -1.9318013 3.7620957 7.0897865 3.741425 12.22233 1.8905816 -4.2489557 5.2431397 6.857397 8.069134 3.2960665 6.5847564 2.2117176 2.0292232 3.4109304 1.9194297 -0.76164836 3.8777227 -5.286468 0.83206964 -6.549651 5.1044483 -3.479407 -0.54279876 3.4659586 8.161763 -7.8154945 4.9621143 -3.2562215 0.65791476 -6.796646 7.320182 -4.461823 -3.234835 9.85841 -5.247253 4.187821 -15.546165 4.869873 -8.79592 -0.057815142 -4.7870507 7.2371387 4.574962 2.551285 0.293418 -4.477004 4.1309576 -3.2870953 6.87026 -4.1496058 -8.53662 -9.5539665 -4.5916686 -2.5913584 1.7783332 -4.7196693 1.5539027 6.7906847 -4.1818385 -0.49135354 -4.9276896 10.8344145 9.108692 2.6934862 -0.12113008 3.6136482 3.342825 -6.6801567 10.366032 -1.0536942 -10.097399 -5.5880146 5.574875 -6.786613 -4.4143806 -4.461036 1.321003 3.810939 10.227698 -3.4112456 9.202544 -3.2365062 -4.3117976 -3.1026106 -1.1303935 1.9805437 -0.011574043 13.870192 -1.3625782 2.732372 7.290236 -4.577193 -8.580085 8.151756 -3.1845806 3.6120183 9.081851 6.8647532 -0.002320066 -2.0585175 9.264741 8.625607 6.056601 1.8260441 5.279522 -2.9370282 1.6689012 -1.9278309 0.26700866 2.8373122 3.5833619 2.7120166	13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoic acid is a docosanoid that is (7Z,9E,11E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 13 and 14. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is a docosanoid, a hydroxy polyunsaturated fatty acid, a long-chain fatty acid and a secondary allylic alcohol. It is a conjugate acid of a 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoate.
23615473	4.8607955 9.13295 3.4313006 -2.517286 -1.0925605 -9.337638 -1.8208386 5.301494 0.9620122 3.7957387 7.9577045 -5.0302043 -1.6893877 1.3417085 -0.52274644 -3.3340912 -0.55122924 0.19396305 -8.927134 3.9565969 -8.175397 -7.566419 -5.992661 -3.7900453 -7.016233 2.6172998 0.5400543 4.1927996 -4.438578 -5.5125504 -2.8096404 -2.7579834 -0.7566135 3.4774506 6.015594 5.0460377 0.3280733 5.8431377 -3.3718116 2.781201 -5.9839478 0.15545909 -1.6915135 -3.9671488 -4.4143877 3.9757915 3.9120476 -0.88045 -3.8295972 -0.5392273 9.42432 -0.9172138 4.164133 3.1939445 6.8068843 -2.078334 0.8516984 -0.9825904 -5.380553 -3.1596837 1.8544444 -4.8544574 2.95008 4.8370914 0.9822984 1.5481751 3.7240505 -0.24773692 2.5832589 -0.16385314 1.2700382 4.9356008 -5.619072 0.86649245 -1.9770209 0.019134521 -6.7328777 1.4402304 1.3217926 2.5187538 -2.2006786 -5.8457193 -1.5590241 -1.2145432 -0.58607143 -2.6474025 6.7000813 5.59499 6.5690985 0.31634974 -1.6308146 -1.0623188 1.755357 -0.44565332 -3.0989463 4.962963 7.1658416 -1.2685698 1.6825973 1.008757 5.981433 2.8199801 -4.579069 -4.033741 -4.389993 -4.5430417 -2.1185348 -0.9849268 3.3221045 4.9794383 -4.859393 -4.6097617 -2.9146533 1.1267706 6.8921375 1.8574225 -2.324025 -2.3408453 3.8853898 2.0026808 7.002464 -0.026622161 -11.735492 0.26106438 2.3060284 -5.8670363 7.61806 8.399389 0.45178288 4.526406 4.4832044 1.642387 -5.502827 4.511984 7.1783485 0.15369332 5.2672873 -0.30200744 9.205957 1.2226543 -0.027212173 -0.8819163 -2.0569398 4.432742 8.144732 -8.521882 1.0867062 8.174452 -2.1445992 1.5582151 3.670698 2.432286 -7.525502 -3.3595328 1.8913214 3.3330815 5.9166865 7.0983253 5.9898376 -0.84040403 -4.896033 3.1506996 -4.9582596 -3.6767232 2.1769502 -4.040445 7.0608854 0.5634073 -7.0728803 2.1574118 3.251553 6.8918705 3.4401388 -2.93233 -2.8324802 -2.0213678 9.541967 5.7845154 4.138129 -5.2459245 -1.6582265 1.3830521 -5.03894 -0.8673122 0.9213922 -0.55879265 1.8116348 -0.08000095 3.3138273 1.9875166 2.136577 8.40424 1.8484769 -1.165298 -3.0297925 0.775973 3.8037822 0.5087353 -5.364203 -1.9300809 -7.179784 -1.3341049 5.318465 5.4083576 4.329983 2.061799 -0.16448331 2.889559 5.2336807 5.5359488 1.2063539 -2.3746622 -1.2861295 0.1444183 -2.1903017 0.6522839 -1.4305251 2.2221863 8.530998 0.48479623 -3.304857 -0.98335946 -1.9691107 3.3406317 -5.6556134 -4.1133437 -0.80619955 0.623274 -3.3966048 0.8200466 -0.027683765 5.1476245 -1.9597647 -0.07488075 2.1669726 -3.1412017 5.5567136 -3.8337069 -1.6279067 -2.1718543 2.2669685 0.50976443 0.7858584 -3.6082737 7.947005 -0.0466875 -2.0878084 1.3796003 2.110656 1.0047474 3.5617304 0.37173524 0.8828535 0.44544095 -0.27176598 0.31622398 0.3652509 -4.9292774 -0.4930771 0.6585736 2.818107 -2.0011792 1.7816727 -2.153719 3.6505258 -1.0311497 0.11967248 -1.1313286 3.156687 -4.9087043 1.2652733 3.0402708 2.9542153 -3.7450595 8.936465 6.633433 0.58568424 -9.17276 0.43632746 2.592624 3.423479 -3.5768552 -4.734751 -0.3870082 5.5671034 -3.747249 0.7997223 -1.5257503 2.507049 0.29292297 6.6658993 0.54247224 4.2170076 -5.265378 1.360879 -3.248575 -4.926913 3.9567418 4.444749 4.850115	D-ribulose 1,5-bisphosphate(4-) is tetraanion of D-ribulose 1,5-bisphosphate arising from deprotonation of all four phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-ribulose 1,5-bisphosphate.
1066	-1.8813348 3.4073293 -2.4268496 -1.7206752 -0.56426686 -4.3781176 -3.084949 3.0250378 0.2445502 0.97681946 0.91992974 -3.5615532 -0.45254862 1.7050886 1.844095 -0.81376487 1.3342342 0.04757549 -4.9109335 3.232377 -2.557657 -2.5673456 -0.8748706 -4.3056207 -0.22035415 -1.2142148 -0.31425256 2.1237702 -1.5186707 -3.6234684 -0.057735786 -0.8054411 2.1763117 3.3668554 1.0805548 3.8422756 1.7986305 1.8744296 1.2829086 1.7957008 -2.4320114 3.0084295 0.6240163 -1.9288253 -2.5938118 -0.6314742 2.5395846 -0.79016906 -1.5791893 2.1344078 4.0667067 -0.111400574 1.1663761 3.1409512 0.41697204 -0.8129952 -1.4020838 -2.1623476 -1.4418919 -1.0149391 0.14311835 -1.987049 0.26077962 1.7943289 -3.2978764 2.053141 0.6945251 1.4203613 -0.6169074 2.276323 1.4679773 1.8264337 -2.7968736 -1.1685956 -2.0493803 -0.4294981 -3.7027624 2.0433779 2.8028355 4.0126686 0.058958605 -2.6659749 0.98891926 1.5151442 -0.39275235 -1.0243747 -1.3044248 0.19467807 2.45633 -1.0284404 -1.5606391 -2.4163866 0.2482594 1.8167652 -0.19247021 0.0791739 0.77926034 -1.5488707 -3.6624815 -0.89203197 -1.0903236 -1.8945959 -3.3751698 -1.926321 1.8559709 -0.4264369 -0.6642199 -1.3536855 -0.48390213 0.85743195 -0.013153404 -1.5264558 -2.4000545 -1.9092355 2.4939067 -1.789618 2.132318 2.6589952 1.8659556 3.4064255 1.1183193 -1.1531252 -3.1969643 -1.2664064 3.0761628 -1.2564642 5.0053043 2.6868467 -0.4292597 0.20116705 2.7624729 2.1659245 -4.9478173 2.5020635 4.5477905 1.6912012 -0.7487232 -2.5078819 4.391558 4.033761 -0.13094893 -0.8430329 -1.4463849 2.0749204 5.0135474 -5.5064054 -1.9572288 1.8348787 -3.4459987 1.326077 3.5115511 -2.2864852 -5.511633 0.75075495 0.7786436 -0.54917 4.011076 0.36202765 2.0251386 -3.5892134 -2.2282019 -0.9531626 -2.1368644 -0.46147335 1.9100633 -4.1913033 6.744131 1.77441 -2.7796252 -1.236748 0.23507684 -1.5799328 4.617844 -0.7448693 1.275439 -0.8302959 2.8698442 1.5563943 -1.3758565 -0.36515838 3.6619346 -2.139348 -3.3009434 -0.11675328 2.5867484 0.28499627 -3.3909156 0.8099435 -0.8008362 -0.03479577 4.9471393 -0.58537734 0.6712126 -0.71341205 -3.1752691 -1.4183427 1.5765128 -0.6626176 0.018568961 -1.568358 -1.5849621 -2.7886822 -0.084129415 3.8240457 -1.3570471 1.0978004 2.8088791 -1.7092744 4.3473225 3.1491027 -0.33556512 3.4183524 1.4453007 1.4522108 4.505624 0.68404233 -2.5319767 -0.12031425 1.5655699 -1.451606 0.09695828 -2.4078608 -5.2444477 0.5210041 -4.3438015 0.51242065 1.5392022 0.4301764 0.1184237 -1.8058782 -0.010107791 5.1225176 -1.0272119 -1.5950335 -0.49122685 1.0284297 -0.2875519 -0.27967307 -0.35683316 -0.28815073 -0.15823571 -2.4435475 -2.93386 1.2532386 0.07926655 -3.612546 2.7398436 0.5822175 -2.8485215 -0.3605925 3.72233 1.6475571 1.2160046 -0.8185472 -2.0415895 0.5724946 2.8670285 -3.5957384 0.98758125 -2.9000614 -1.2560891 -2.373187 -2.5170667 1.4841137 -3.2563283 -0.89053285 0.2513741 0.7136014 0.4502562 0.6786976 0.997842 0.83459765 2.8079267 5.4305305 5.130719 -1.9957485 0.7608226 1.0438973 -1.7279716 -0.28965646 -2.8777552 -1.3960487 0.362039 2.0400298 1.7547622 -2.3544536 1.911977 -1.0994803 0.7521161 -1.3774652 3.49058 -0.88262284 2.538432 -1.9936974 0.23914444 -3.3875089 1.3058505 -0.044951804 1.5935969 3.101527	Quinolinic acid is a pyridinedicarboxylic acid that is pyridine substituted by carboxy groups at positions 2 and 3. It is a metabolite of tryptophan. It has a role as a NMDA receptor agonist, a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of a quinolinate(1-) and a quinolinate.
5280752	-5.383937 12.160858 1.9285382 -3.6517935 -1.4794527 -35.121105 -3.065989 3.3265963 14.731789 4.044006 4.313139 -14.559809 -12.192709 17.781015 12.119833 -3.302282 10.836136 -8.561713 -37.78032 18.896355 -12.10416 -21.214489 -10.1668415 -13.969091 -7.503686 3.6106443 0.21647893 12.673768 -2.4377425 -6.863542 -0.010532618 0.25316954 10.753349 15.896272 19.669188 6.2086525 -4.1016083 12.751297 6.450652 0.8864627 -15.803022 7.5135493 -4.7033544 -6.722577 -0.17164356 -1.5925217 7.0793805 1.8674759 -1.184712 30.022562 14.467407 -2.822703 12.004021 5.964192 16.669899 5.0875573 -11.773035 5.543077 -6.9608946 -2.1190104 1.8022383 -11.267647 -2.7505996 7.070783 -10.196366 0.99629295 6.0150366 8.650399 -1.8310797 -3.2745314 6.2711625 5.1906214 -12.508041 4.970993 -3.5691237 -14.523322 -28.085695 23.948355 7.8053026 13.095004 -8.713884 -16.493444 -4.550441 5.3192377 8.647131 -5.464145 5.467116 2.767271 15.722697 -8.509049 -3.2592292 -9.906809 -4.2105484 5.3949027 0.63319206 -6.417401 10.428604 3.3909512 -4.899521 -5.2473965 8.767568 -10.794769 -22.237068 -1.7904965 16.735495 6.9064875 -3.9098563 -5.374135 2.7355552 2.8940883 -12.530277 4.7593617 2.721298 -2.7557783 23.104576 -16.161203 -3.0287805 6.668355 16.090609 16.47151 15.258486 3.1902885 -17.277958 -10.692465 14.665046 -27.908537 24.19636 15.775204 -22.585646 9.120224 1.4506934 5.658899 -20.147585 16.845345 37.580578 12.8792 4.216228 -7.5701385 22.007143 23.019087 -12.044837 -4.646147 3.2856238 10.300021 36.26763 -16.634335 -10.783429 16.699055 -18.079212 3.6838112 20.488173 -0.98750496 -22.325832 4.2298026 -4.2481084 11.067215 27.84827 9.081417 19.967325 -14.525803 -25.131508 2.4931748 -9.770176 -3.4428155 15.81223 -8.054952 45.921143 13.95428 -15.06402 -6.3323298 9.009796 13.907171 16.315771 -4.553331 -0.6015987 0.94325304 19.374931 14.575054 -9.109771 3.5401094 -6.741466 -0.985706 -25.075546 -3.8114443 5.742715 -5.7144613 -3.8945713 -6.3190594 2.2816718 -0.28034276 16.306778 4.0684776 5.9600883 8.957606 -7.939107 6.0981526 8.472299 0.4934236 -0.66722864 -2.1841466 0.42971838 -8.865261 8.166766 19.767017 2.552515 -0.011617108 -2.9458842 0.4546771 5.2778435 12.233863 -0.41534203 4.027625 -8.793824 -3.2482085 3.2759397 10.901645 -5.0628715 3.2646224 4.6489043 -10.520232 -1.4841421 -12.248153 -9.224892 7.057626 -10.239661 -13.460855 -2.0114594 1.221755 7.4128957 -1.8792442 4.556583 15.184361 5.457317 -0.8917911 -7.6844153 1.634138 10.850071 0.7900551 -14.933254 -8.622586 -4.364087 -10.404727 -9.86793 0.7265706 9.401742 -2.4445655 7.2701964 -7.6774883 -7.536182 -2.9703505 7.5241394 9.906991 -4.8244944 8.0496855 3.726642 11.704751 5.260983 -23.01642 -3.6122694 -2.2067068 -9.173128 -10.962479 -2.1681387 6.3216558 -8.732302 -4.4483333 7.3792653 4.468458 11.291706 4.0597334 4.510899 -1.6070358 2.5448697 14.947337 26.922897 13.783262 1.8910924 -2.5526214 7.3824663 5.114004 -8.482395 -11.714661 -0.07516691 5.437408 15.537239 -14.428147 -3.6932168 -5.3514404 21.780024 6.159163 7.0453644 -8.684504 26.268995 -5.06323 5.5148315 -20.597746 -0.10510747 -10.473687 13.117586 7.9488416	Luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid is a luteolin glucosiduronic acid that consists of luteolin substituted by a beta-D-glucopyranosyluronic acid-(1->2)-beta-D-glucopyranosiduronic acid group at position 7 and a beta-D-glucopyranosyluronic acid group at position 4' via glycosidic linkages. It is a dihydroxyflavone and a luteolin O-glucuronoside. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate.
9543795	5.843118 14.111718 4.8836207 -13.041586 -2.04507 -10.448086 -10.862714 4.5761523 -15.765028 11.756373 20.864319 -11.968854 7.1383 -0.91537225 0.844115 -6.8807344 6.749371 12.989372 -21.033655 2.4273074 -3.6415632 -2.3153012 2.5217896 -19.103582 -8.242925 10.539803 2.3049145 20.502132 -10.009694 -11.390524 1.6281886 -11.477986 -7.2511816 8.561309 22.630468 12.773394 -4.111174 21.212345 -0.95208955 11.456835 0.90245587 -17.581203 -3.7727945 -5.674742 -17.526392 3.2759192 -2.2619479 6.3526063 -5.1249537 11.1921835 16.292519 10.197305 13.488245 10.6173725 6.9504595 -12.507713 -1.0828056 0.52207845 -0.2607292 -7.5890794 -1.281942 -19.20497 -0.80037767 24.196598 7.5640073 2.5211227 3.277842 -1.4745762 10.481324 -13.251378 4.6373672 -2.7438805 -8.74246 6.488162 -3.5108433 4.697388 -5.9139347 16.00939 7.177604 4.716179 -9.8703575 0.6874722 3.2456884 18.35546 5.160419 -0.3045661 1.3669703 2.8741505 23.084442 -16.274408 5.4231505 7.5733547 14.749191 -4.294702 -2.7137809 -2.2717597 1.5237583 1.3537297 7.033325 9.56185 9.479148 4.2873154 -10.539849 -2.1218526 -17.26931 10.227737 0.680299 1.2671498 8.098325 15.843457 -8.717765 4.58265 -20.187246 -7.7867384 -0.6055662 3.742136 -12.778898 12.683352 12.750361 16.92657 25.660513 2.5089478 0.8557109 0.2602359 15.539338 -35.20652 17.697733 25.934862 -4.9227057 19.324793 20.389091 -14.379695 -8.710786 7.4911923 16.731936 -6.695989 7.0639443 2.9459796 24.1051 6.8617735 -9.422831 0.60322225 3.8868513 8.400815 19.262835 -30.46852 -7.854101 20.476791 -16.668274 -0.43558148 1.0209713 -1.9369501 -18.046402 4.7376714 -6.6889205 4.9690533 4.7993608 18.824055 29.912504 -5.891597 -21.916069 8.630644 -5.9472685 -11.885475 17.254444 2.3100116 8.078201 19.659061 -8.989954 13.422067 4.8191237 15.097449 -2.193462 5.991517 -2.4839306 2.3579974 25.040335 7.8167257 -17.915691 -15.129366 1.131193 4.546608 -9.019843 1.5196937 13.958711 5.888552 -6.031648 -0.6066383 9.403627 14.539119 3.3135824 23.626013 0.07211929 -2.3353248 3.7248602 7.2266417 10.267697 10.680739 10.805846 5.6710653 -5.2794385 1.9520568 5.780051 2.875227 6.736543 -11.494163 1.6182699 -5.925182 3.4659371 -1.5281956 -9.0984955 2.8924768 13.225972 -18.702192 4.313986 -4.7068887 -2.5866392 -10.7713 15.670156 -7.679627 -7.4261427 17.700329 -12.314823 9.339332 -33.90625 8.880275 -14.261032 -1.1244513 -10.964109 11.3099165 8.904075 4.207889 -5.121991 -12.135999 5.2449903 1.9172654 22.571913 -3.7785864 -14.7992 -7.774514 -4.1657352 -3.4020188 5.2388773 -5.193255 1.8467426 8.515902 -1.3493085 -0.8914092 -7.862414 22.37657 15.763743 1.2649925 -3.0107055 1.9385558 8.156339 -9.823517 17.093554 -9.330528 -15.667887 -9.544607 7.401975 -10.637317 -4.7937756 -8.395685 8.205281 1.8865227 8.118162 -8.648816 16.298464 -6.3269157 -10.370576 -5.4911084 0.6856772 4.989943 -0.813099 26.538008 -4.3687425 -2.0862205 16.035374 -8.761316 -12.512578 8.177098 -7.0567007 1.2548614 15.842463 14.26077 3.4363306 -9.624301 13.470883 13.706181 11.861584 4.050177 11.93945 -2.2450235 9.566344 -7.137512 7.144242 0.6761488 3.3422115 6.210027	1-alpha-linolenoyl-2-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:6. It derives from an alpha-linolenic acid and an all-cis-icosa-8,11,14-trienoic acid.
440568	3.9058623 12.720702 -3.5923016 -2.6900022 2.8067713 -5.685445 -3.1185083 7.86284 1.8805437 4.58046 6.6728845 -8.582787 0.8840735 14.6496105 3.361802 -5.1185393 2.69048 0.79159284 -16.226173 7.2452083 -6.8370924 -7.3682356 -8.800523 -4.14889 -8.429243 2.5456874 -2.594699 8.586652 -3.5963867 -6.184976 0.77004397 2.6769404 3.4567242 7.5338006 9.504952 5.209167 1.8034937 6.1570563 -1.2472392 -4.716478 -3.81944 2.1989145 -2.4698157 -6.1376185 -9.2682905 1.8656442 8.537147 -3.640392 1.1993486 -0.38771915 8.434409 -3.2745588 4.8090463 5.5971894 4.59823 -2.4560597 -0.3567868 -4.91696 -6.519506 -7.544264 0.4769306 -5.46952 5.5417495 8.714868 -3.0444236 2.0517337 -1.7086064 0.8469993 0.15145642 2.3282328 1.4505833 4.183865 -11.598665 -1.7713083 -1.4528043 2.074306 -9.928839 7.5162764 6.2350082 7.049757 0.2532993 -4.2448335 1.991016 2.1386042 -3.8922312 1.8816319 7.031611 1.3994397 10.515871 -5.196637 -7.2781653 -3.1216931 3.519239 -2.242547 -3.163308 3.597083 7.359315 -0.8127016 2.157598 1.8791462 5.6448774 -2.2477171 -7.3720074 -2.2472732 -0.75468284 -1.6200376 3.9101048 -1.8782148 4.140609 7.0027514 -6.8968844 -2.3559542 -7.841746 -4.173291 8.230792 -1.018815 2.8175063 -0.56003034 3.9045608 8.206384 9.002517 -1.0980895 -14.333077 2.0871904 5.882503 -11.391723 15.219357 5.5775795 -0.3053987 9.5791445 7.9061913 1.3056028 -11.298863 5.5927677 15.555257 0.6171183 5.7639647 -0.65759456 12.777063 9.547774 -2.9682057 0.64911515 -1.9075546 5.844814 11.181856 -10.960141 -3.7857645 12.0917845 -13.091619 3.2731824 9.61099 -0.6316269 -17.178669 0.18583642 -4.2698193 1.76092 9.519669 9.3696375 7.999027 -9.437309 -1.5760207 1.6614712 -12.772186 -3.759034 5.268393 -6.8903704 13.533033 5.016464 -2.0169258 0.116108805 3.8832517 4.6445456 8.795413 -2.9475038 -0.76035523 -3.4643905 10.735749 3.0763118 1.8356909 -0.8883643 0.75445116 -1.2631562 -3.014843 -5.6913557 7.8315434 -0.5871724 -1.7741709 2.271213 0.7326448 -2.0289574 12.07086 7.4305987 1.0360768 -3.1530554 -2.9194388 -0.7597417 -1.0440313 -3.7298636 -3.061037 -2.9992352 -1.6020241 -6.7670827 7.229319 6.2080617 2.3136804 4.337736 -0.7902258 -3.1691637 9.342789 6.3367863 1.4442916 5.8201094 2.776053 5.5158215 0.95778614 4.6560926 -0.63079286 9.473188 5.205673 -1.1487943 -1.9097562 -10.702731 -5.0790315 1.7081968 -8.836341 -5.981885 2.093402 -4.476718 1.6100391 -5.125446 0.8397472 8.867451 -0.9247055 -3.6020086 -0.45369092 -1.1698734 4.3179197 -2.465812 0.9708278 -0.96784335 2.8692164 -5.3044944 -2.628255 -2.260006 5.6078253 -0.9342849 2.226316 -0.89989245 1.111049 0.37145942 2.9047227 4.181698 6.1890893 1.3439811 -0.8358423 2.6516113 2.0417314 -8.621193 -1.6678042 -6.0028224 -1.155202 -3.7989361 -6.1189137 2.923327 2.0772603 -0.18086715 1.5337464 0.712161 -0.018642217 0.7007946 -0.35467812 4.8263655 6.0794816 -1.8414772 10.823808 -0.48762903 2.3716884 -4.2043586 -0.7004883 -0.2084339 2.1745515 -6.421084 -6.5265965 3.1743472 5.769101 -7.4588065 3.5637913 -0.668179 1.8398068 -3.3748434 3.6211507 -2.216831 5.2095294 -6.054995 1.7654169 -7.7128983 -3.8529863 6.8243313 1.577299 2.8604054	2-(1-hydroxyethyl)thiamine diphosphate is a thiamine phosphate having a 1-hydroxyethyl substituent at the 2-position on the thiazolium ring and an O-diphosphate moiety. It is a thiamine phosphate and a 1,3-thiazolium cation. It is a conjugate acid of a 2-(1-hydroxyethyl)thiamine diphosphate(2-).
92449665	2.3747332 7.6095138 -2.1592484 -6.692486 -2.4989727 -6.837325 -0.7894093 7.0310955 -0.81624967 8.7057905 8.909101 -5.594542 5.0767703 5.4856286 4.05365 -6.446049 5.4621687 0.8907641 -15.646032 -1.668806 -1.5594823 -7.717696 -7.5471697 -8.491118 -6.957378 -1.3520843 1.8980305 16.429604 -5.3144865 -6.1731296 -2.232619 1.1951382 3.1181102 3.0176268 12.108487 5.2003818 1.308306 6.56235 -0.14328395 -2.2766135 3.0891738 -0.42320406 -2.0551727 -9.449231 -10.665443 3.6231322 2.2493699 0.73252714 -0.9663728 3.852506 10.379318 -4.7094464 8.754769 9.782708 8.567303 -4.0348597 -3.8250155 -3.1657526 -4.4383016 -8.972207 5.5039954 -6.8526263 3.991465 13.997974 -4.912899 4.2199173 2.7431195 -4.021103 9.748043 0.57816076 5.003584 6.106591 -14.951828 4.5047207 -1.6421828 1.6850995 -9.818756 4.5863 3.866413 -4.2875166 -5.768544 -1.2738863 -3.5698848 3.0715098 0.12718886 -0.21704726 4.9061737 -1.7440108 8.435239 -3.2885 -2.350354 2.2003715 10.153907 0.98076653 -2.2777376 0.17257892 9.854234 -1.6384137 6.72178 -1.7837572 6.8905783 1.6276729 -9.3113 -4.92319 -5.4919257 2.8131478 -0.26192123 -1.9933856 7.2886944 7.752492 -6.464047 0.69821244 -10.637867 -1.4461185 0.31358203 -3.8961344 -4.9119296 2.279014 6.36381 11.063198 10.275427 2.309119 1.4479156 4.7789145 2.5986881 -16.0963 11.914259 10.924202 -2.2608404 11.164228 6.4297824 -0.055613786 -12.0063095 8.345038 13.20649 -2.4467003 3.454622 3.8852506 20.382603 10.730059 -5.9893603 -0.12065245 -2.7082715 8.26907 9.674566 -23.887814 -2.7514873 8.277566 -15.993047 3.7123349 -1.6431136 0.4633596 -18.456564 5.8302937 3.388452 0.7063061 9.33076 15.326397 17.610634 -7.480225 -14.202242 3.9481347 -7.7260675 -8.083393 3.196483 -2.7844894 6.7231846 9.340227 -9.18885 1.2537324 6.694795 12.886604 1.4437214 2.1117337 -6.9558287 -4.561087 15.785096 9.377421 -2.5643172 -4.380315 -1.5795537 -0.081470944 -8.465724 -1.2552433 9.815411 3.2074316 -2.2318888 -1.0975447 0.32868347 0.13659772 2.1537585 14.5309925 6.3115215 -4.90852 0.5820496 3.7589808 8.754809 -0.6102489 -1.1975281 3.976021 -4.212024 -0.9565828 7.7565827 7.425494 1.3142729 -0.305808 1.801945 -3.4069786 4.5301247 4.356035 -4.834004 3.348013 -0.7207702 -8.042699 3.24735 -1.1434153 2.3285303 1.3893718 11.676473 -1.3032619 -3.0388975 7.098664 -6.661598 6.1177325 -11.553096 2.8663316 -5.156814 3.3892431 -0.6943456 1.904599 1.2628057 4.637826 -4.9703016 -5.0271745 1.5754482 0.15537733 5.7252016 -6.922542 -6.139079 -8.939943 -0.62044805 4.669266 0.6399521 -4.909618 1.2347014 2.6170354 -1.8241577 -1.2375836 -1.9503565 6.6874332 3.3219557 -0.26849088 1.3450537 1.3731785 2.018918 -1.3735579 3.5621881 -9.088922 -3.4307048 -1.3818624 -2.8669333 -10.244288 -4.3726134 -0.9111217 2.4716105 4.9620223 5.286603 2.5383687 4.0427904 -4.019725 -4.353846 -0.5301144 6.125168 -1.0382924 3.82752 9.347355 -2.114505 -3.6726258 3.966107 1.1127015 -7.224582 6.4890523 -9.126964 -2.2235978 6.317047 -4.92949 0.21588734 -2.619394 10.078079 5.6384706 8.344776 0.15383127 5.855193 0.92141336 -0.22011629 -6.7791495 -1.1467831 5.857537 4.5431914 4.275967	Nerylneryl diphosphate is a polyprenol diphosphate having (Z,Z,Z)-geranylgeraniyl (nerylneryl) as the polyprenyl component. It derives from a (Z,Z,Z)-geranylgeraniol. It is a conjugate acid of a nerylneryl diphosphate(3-).
56601656	4.8127155 6.0518246 -2.1230454 -2.776 -6.671136 -3.523607 -6.797813 -0.53426266 4.7717648 9.268595 10.057472 -9.272254 -2.6108859 16.516256 4.7468305 -1.4910764 15.692097 -2.3066316 -12.327901 5.343665 -4.662429 -15.620659 -10.679645 1.4202287 -9.357253 2.380524 -1.5876191 17.56399 -0.952472 -9.716789 1.7734076 -0.20646192 -1.3799032 7.698497 12.112712 1.2134676 -1.3018723 5.7149773 -6.8045244 -0.56432974 -6.059086 4.135722 18.368912 -5.231838 -3.4681797 -3.6900012 2.1562877 -1.2236176 -2.0789354 3.934372 7.5252028 -7.3009033 6.1401205 1.4664128 0.53516316 11.826483 -1.3552531 7.423702 -1.015944 -1.317998 8.951299 -7.4357457 -5.5621285 13.936329 -5.027106 -4.4867067 4.264951 6.341467 0.9511807 -2.3128645 -7.1574945 0.62756073 -7.8604455 -2.6591227 6.898507 -4.942224 0.09171176 14.646891 5.7583137 7.8542066 -2.7356803 -2.3315582 0.3594286 9.688754 2.7460735 -6.0620317 3.0231285 -6.6059237 14.278899 -5.7940288 4.6525803 -2.1961942 -4.485474 1.2981634 -1.5100238 7.1201677 0.34052247 5.6646824 -8.365718 -2.9216485 -0.8724076 -13.052777 -8.113813 2.1299348 8.112848 6.466716 -6.324902 -10.811224 -3.8081536 9.232359 -10.403183 5.2296677 3.197558 -2.4053407 9.25548 -4.0762534 -0.19689879 -5.1263666 6.464687 11.460974 3.7742748 3.703636 -5.9309225 -2.3301954 10.911198 -13.495173 10.547813 2.528265 -3.1233802 9.6718025 2.5670092 0.94379854 -10.626816 1.133027 13.009337 6.9289083 4.6264963 3.7828376 11.038565 11.121138 -7.1521263 -0.0061466545 0.042908132 5.8933816 3.0217774 -8.096694 -9.76133 5.0494847 -5.3309774 -2.2274265 -3.9350946 -4.393826 -11.227957 4.0758715 4.6300325 -1.9470146 5.9069495 4.749479 7.1314216 -6.1575003 -2.7532957 3.7588794 -7.4402485 -5.0997987 -11.907552 -0.029297084 11.932801 2.6344635 -7.7005186 -5.338847 1.9575919 6.965207 0.96418804 -0.62971747 -3.4798992 -3.8394895 -2.0647557 6.986811 -1.7962935 4.0240116 -5.086733 4.4861174 -10.508137 -2.643024 6.615677 0.03391535 -9.692892 5.67597 2.5276072 1.334583 9.327271 6.30156 4.417843 -6.657623 4.6325145 0.1993197 10.135599 -2.3856122 1.6573278 3.522205 3.1832294 -1.677513 6.070598 11.934328 3.6686544 6.3378415 7.5464644 -3.671729 4.6646743 6.6325746 1.3353465 1.4045138 -6.7875867 -9.019755 4.521411 0.9177261 0.052494027 -1.4133247 0.085433334 4.019547 7.3985624 -8.78266 -5.522238 -0.15895522 0.22388455 -11.79992 -1.2541276 1.48874 3.288467 5.4104075 -1.3728728 1.6235923 6.9429655 -5.297959 2.0331814 2.5403547 4.055592 0.01393332 -2.6562097 -12.407186 -6.7365513 -1.9882038 -8.93499 2.6841378 -6.93684 -3.263457 0.26955014 7.0389647 -5.0751038 -7.491199 3.1915565 3.7247994 -2.935885 0.56839347 -0.74057406 8.883942 6.5888133 -4.3668957 3.8464706 -1.1992521 -9.736694 0.39769387 -7.662884 1.7438548 -5.863319 -7.327688 4.276466 -0.93266386 5.307312 -3.251217 2.9337194 -2.223357 -4.948384 15.629828 8.248919 -1.984326 -0.982483 5.6570807 -2.957918 -8.533385 -15.773254 -4.4747167 -1.303437 3.3239272 1.5500523 -7.9081354 -14.456884 2.4715111 13.080707 6.1208143 6.46717 -1.1815667 17.73075 4.8387957 -5.293046 -15.0076475 4.0914435 -4.13479 2.836761 9.574888	Dysolenticin C is a tetracyclic triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a butenolide, a cyclic terpene ketone and a tetracyclic triterpenoid.
90659816	3.8099668 11.3506975 5.8978662 -13.678246 4.281373 -16.9006 -5.251238 9.146255 -5.8233075 7.1515784 10.381482 -15.771231 -1.7274048 -2.4644206 -0.40293294 -7.7831745 -0.56884456 6.515921 -26.677195 3.3132768 -12.232623 -12.944739 -3.9024634 -24.75103 -8.922395 15.240629 2.8850844 15.871091 -9.579594 -11.730456 3.6277826 -9.522941 -0.546361 13.900472 19.53151 10.954145 -10.682847 27.334124 -3.5602987 12.640398 -8.508464 -16.11058 -1.8681135 -2.4139087 -18.093428 -0.054625876 -5.078598 8.798575 -1.886855 20.383757 14.99144 6.568463 14.420926 9.151594 14.502208 -12.14653 1.8073039 2.7254605 0.47576052 -7.068135 -1.8948439 -22.321884 3.4671886 23.4917 8.814842 0.51536715 0.5339013 -1.1872499 4.3493986 -7.968151 -0.040582344 -1.4350077 -11.268321 11.805237 -3.8107138 -0.8165651 -8.447103 14.585743 1.0036454 3.6966681 -15.821152 -5.9496813 -0.15086663 14.321151 5.794458 -1.8005106 9.571155 5.9767923 24.22933 -12.183382 4.824251 10.40781 9.613856 -1.9499494 1.5571239 -3.2188506 5.16395 2.0475216 8.462876 12.739116 13.36718 8.378619 -13.868471 -1.3542793 -10.025421 10.704534 2.1839845 5.306788 7.1466293 17.038559 -11.932351 11.383386 -12.21617 -4.8317723 8.645018 -6.0182333 -6.791787 9.774084 15.160853 20.157658 24.80407 8.289844 -16.57504 -1.7319732 10.361137 -33.95835 18.535583 22.517488 -3.74052 14.340314 19.689203 -10.153979 -10.7422495 13.118244 20.74283 -4.046271 10.033667 2.834857 28.864809 3.5917163 -14.58304 2.4421895 4.2541904 10.5799 28.322779 -29.229174 -12.56079 25.261538 -20.110224 2.7663217 9.799982 0.62665653 -15.108682 7.512618 -10.244546 8.649748 16.338604 22.193007 33.38517 -3.5701833 -24.205353 5.1252766 -12.669577 -14.038739 16.911667 2.1768186 21.773426 18.47839 -11.15721 12.882258 9.447329 21.024332 -0.0002850322 -0.7295981 -6.1678934 -0.4721731 29.620611 14.270965 -23.630922 -24.554752 -2.6500242 4.0149646 -13.127641 3.3079884 13.930038 7.128522 -1.6583627 -3.5356145 10.868625 15.815733 7.3608227 24.298172 -4.772009 0.5157839 -0.088986486 6.2094574 2.1478648 12.724248 10.887202 3.0200102 -9.962464 -2.0043736 8.134406 10.7722845 5.499466 -14.443033 -0.46851987 0.17989801 0.5571439 3.3856533 -5.980423 -2.5763628 6.578675 -18.096888 -1.9675162 2.692646 -12.850501 -3.1536098 16.817118 -9.875832 -6.893573 10.159148 -8.418198 11.741459 -32.63728 0.34793174 -13.754502 0.9114602 -9.840755 15.824813 -0.15152247 3.560813 -8.395617 -7.133858 0.93754923 -0.1929838 23.708843 0.99797237 -14.034332 -1.1278783 -3.3412209 -7.6578813 6.0400147 -5.9995775 10.93382 8.622982 3.7798665 -8.406798 -8.118937 14.067644 11.896225 0.113743246 -4.0598273 7.1531234 6.3610463 -3.148982 11.570607 -18.216387 -15.741247 -6.335564 0.7653673 -12.352492 -0.7254699 -8.019212 10.893261 -2.3244684 5.9408984 -9.25646 17.930601 -6.897825 -9.245802 -6.663314 1.2892487 4.1801763 7.68134 26.6744 -7.445156 -8.827608 16.499313 -4.618366 -8.432542 -2.149372 -4.2551413 -2.7883844 20.906612 4.861977 -0.5608773 -2.7832823 16.926203 12.4486265 16.247377 2.403932 18.422518 -1.6166012 8.1442175 -17.546741 8.429477 -1.7628669 10.823665 9.735185	Beta-D-galactosyl-N-eicosanoylsphingosine is a beta-D-galactosyl-N-acylsphingosine in which the acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It derives from an icosanoic acid.
90659813	4.034303 10.527319 6.2891774 -15.591448 6.146435 -17.599487 -4.631634 11.785161 -6.608096 7.3284407 10.107511 -19.790134 -2.3133993 -4.8086267 -2.3290455 -9.145135 -3.2627509 7.598623 -27.171392 2.1609383 -14.624303 -14.07482 -3.8831553 -29.509392 -8.272494 18.47147 2.315582 16.656717 -11.160587 -13.125258 3.8235683 -10.668844 -0.30012816 15.479879 19.551256 12.250826 -13.761111 32.89303 -4.68855 15.493585 -10.281807 -19.257122 -1.9253836 -3.0518818 -21.078287 -0.8400558 -6.5549603 10.229717 -1.547868 23.013714 16.672886 7.144017 15.560049 10.997898 16.427166 -14.703108 3.419203 1.5091108 0.71569383 -6.7719684 -3.0821126 -25.737707 4.3926973 27.36425 11.319076 0.6267712 -0.7369964 -1.5338042 4.2367 -6.969317 -1.3798938 -2.7617307 -11.851309 14.705025 -4.4844375 -1.536788 -7.1010966 15.679511 0.71656775 3.3926327 -18.31667 -7.4306045 -0.43518037 15.538241 7.0304027 -2.025655 12.405812 7.870209 27.747738 -13.115736 5.5424237 13.137209 10.834249 -1.9626265 2.7587361 -3.644246 5.663148 1.6095713 10.584088 16.141546 14.755944 10.98448 -15.228743 -1.3742251 -13.184639 12.047351 3.2307768 6.351556 7.9441986 20.3008 -12.703881 14.500825 -13.544031 -4.4560914 9.80318 -7.2715015 -5.243597 10.091297 16.831621 22.825733 27.36509 10.463237 -21.362892 -2.640017 9.659733 -36.237656 19.54167 24.937374 -1.9153389 15.105422 23.270956 -12.281983 -11.597217 14.960684 22.063612 -4.260314 11.703405 4.584128 33.001633 1.6422616 -17.78304 2.6468859 3.9521208 11.823628 31.831392 -32.868065 -14.0905905 28.558483 -21.84357 4.098209 11.650387 1.1961339 -16.007359 8.292146 -12.400788 10.384895 19.441542 25.068237 37.343456 -2.6686914 -26.471634 4.3603616 -15.653711 -16.336908 18.563047 2.8084266 23.794378 21.062237 -12.194626 15.648355 11.267075 22.80867 -0.3372369 -0.82476926 -6.771847 -1.3381528 33.42363 16.184975 -28.817188 -29.752504 -1.9001257 3.856623 -13.5499115 4.304084 16.146296 8.406372 -1.3708951 -2.5932846 12.890815 19.17467 7.8343887 27.642443 -7.0420494 0.9162997 -1.2595663 6.1185403 0.6727356 15.794243 12.089351 3.394743 -13.70954 -2.5689404 9.580724 12.402147 5.6753206 -18.16473 -0.22341257 1.6777045 -0.74460226 4.2455316 -7.1421967 -3.6469254 7.8708024 -20.428461 -2.4707255 2.7812996 -17.090326 -2.5626547 19.653759 -11.226598 -8.012154 10.900053 -9.992006 12.890369 -38.40426 0.28726953 -14.458249 1.0807225 -12.648307 18.387716 -1.1489832 3.9382036 -11.6772785 -7.995114 0.59827054 0.69984025 27.532251 2.410942 -14.063629 1.4788253 -3.1158884 -9.073805 6.9074903 -6.216805 12.2547 9.1906185 5.944537 -9.624773 -9.015624 15.176966 13.297923 -0.8384791 -4.6584163 7.7352476 5.760647 -3.1926594 12.087808 -21.93611 -17.635279 -7.353956 0.3851562 -14.16785 0.17727324 -9.0007715 12.756084 -3.0004334 4.3010664 -12.419167 20.239775 -7.672396 -11.072499 -7.8915205 1.8663715 4.781239 8.201208 28.953695 -9.817621 -11.925453 18.284601 -6.000431 -9.793066 -4.326532 -5.0975146 -5.3422585 23.298279 5.1846213 0.3228907 -1.913239 18.509075 13.2782 19.205177 2.993828 20.21351 -0.9235953 9.081209 -21.391691 11.139066 -2.5404992 12.806351 12.677996	Beta-D-glucosyl-(1<->1')-N-hexacosanoylsphinganine is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid.
5280481	6.7153473 6.629532 -0.77133524 -1.7659509 -6.3880696 -4.558484 -4.7689533 -2.9771063 1.9013317 6.043129 6.935483 -4.707414 -1.0651896 8.918133 0.06800334 0.6466842 14.197112 0.18396355 -7.3547583 3.7814615 -2.1165597 -8.634943 -8.571452 1.3161869 -6.99953 -0.15717833 -1.2298492 10.6474905 -0.06789616 -2.8685436 2.0705976 0.593625 -0.45147556 6.011189 9.433464 -1.7024168 -1.0930121 4.4427247 -2.0823135 0.0046381056 -5.9659495 2.486792 12.610645 -3.908297 -1.0829381 -3.4390523 -0.3444696 -1.4871954 -4.6310863 0.52811474 7.4182205 -3.778318 1.6892343 2.2403882 0.78341454 11.693521 -2.450788 7.768658 -0.4598019 -0.42374158 8.098236 -6.8087826 -5.289203 13.87922 -2.7226336 -1.9654386 3.9354715 4.354391 3.2869132 -1.2591394 -3.9318717 0.6292407 -5.9338365 -2.5971408 4.785053 -3.6617439 -0.03409487 11.782019 4.4711175 6.635242 -3.4798179 -3.2177942 -0.06542003 10.0427265 2.4388998 -6.849267 2.4909403 -3.4627132 11.410027 -3.744492 4.409565 -0.82925737 -6.7584195 2.971715 -5.551234 4.827128 -0.033769835 1.9466981 -5.8027177 -1.047997 3.7838109 -9.603234 -8.303111 0.92640376 6.405525 5.5695324 -4.9737196 -7.677117 -4.182895 7.9247813 -5.329098 4.441715 4.804223 -0.40377086 8.324815 -4.6239395 -1.8315082 -3.8654497 6.6634817 6.236462 0.22094916 2.7256908 -5.464605 -3.2419891 8.870778 -8.910158 8.492204 2.1260784 -1.5552669 7.1144304 -1.3472993 1.2170576 -10.561355 2.6544924 12.413975 4.2539687 4.505598 3.2195487 9.169016 5.9044566 -2.3841228 -1.8833079 2.5748887 4.728293 1.0532956 -5.5669684 -7.5622272 5.295745 -2.8646715 -2.259305 -5.026558 0.00046530366 -6.1809134 3.6554255 4.699093 -0.29374525 4.886141 3.9493394 4.1906633 -3.597411 -3.9625306 1.9766719 -4.774007 -2.9854705 -9.798409 -0.70486 12.676514 2.6298497 -5.3996263 -5.522915 -1.5660005 5.166478 1.9799477 -1.8551531 -3.0258458 -2.4816756 0.279162 4.425806 -2.0073524 5.2522154 -4.927431 3.1920118 -9.083973 -0.34116012 5.1792355 -0.24137542 -6.066735 2.2581494 3.4431338 0.4134508 8.41334 4.31876 4.8297343 -5.6820865 1.6421884 0.9548501 10.355094 -1.8621705 2.3022356 3.688445 1.6073848 1.2085414 3.7810178 9.320027 3.8443687 2.243529 6.542751 -1.4941279 3.4015584 5.479404 1.734653 -1.3378004 -3.963985 -8.169294 5.164478 1.2874415 -0.28587872 -5.0948663 2.176683 5.223032 5.1250753 -5.2754517 -3.641833 -0.5065986 -1.4138699 -9.103188 -2.5680907 0.09264898 1.2567223 5.6848903 -0.3825712 0.3388996 4.6498876 -1.9659855 1.5630773 4.9077005 1.6634892 0.08081144 -3.6323924 -9.599957 -3.7266917 -2.77683 -8.716327 2.1946545 -6.0856504 -5.140706 -0.66740096 4.4744043 -4.389761 -5.745432 4.2201567 2.3269925 -3.0961187 2.4181302 1.3047521 8.183648 5.489794 -4.2853885 2.773082 -1.061294 -8.610472 -0.503057 -3.769487 0.12614822 -5.5198827 -6.3053517 2.7449093 -1.7724947 4.6342244 -2.9055724 0.31734958 -0.28096005 -2.991345 10.877016 5.212261 -0.4626745 -2.7196898 4.0472145 -5.024985 -5.2375298 -12.714064 -4.5584784 -3.3000891 1.8294606 -0.95820916 -5.919395 -11.079841 -0.53990895 8.41469 3.0039124 5.1519394 -3.2190719 13.048037 5.0958214 -3.6813278 -11.538125 3.1024497 -5.0662475 3.2233944 7.5461583	Gibberellin A20 is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and development. Initially identified in Gibberella fujikuroi, it differs from gibberellin A1 in lacking an OH group at C-2 (gibbane numbering). It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A20(1-).
2733503	-1.0846839 2.83601 -3.5647993 -1.3081164 -3.7419086 -0.8009697 0.00028684735 3.7622924 -1.2328124 2.5593436 6.21143 -5.823662 0.049773112 5.3632627 3.7124624 -4.1535244 3.9035904 -1.0444505 -6.737683 3.6552746 -3.393982 -5.393136 -2.7390833 -2.8610194 -1.7401526 0.21323505 -2.1760244 6.1402035 -1.7184767 -8.016074 -2.0137684 -1.3644391 1.7073219 4.1473265 2.4674037 3.5356214 1.4174856 0.45044526 1.0981302 0.07901831 -2.4526498 4.2095404 4.5304203 -5.0079007 -2.9853668 0.9115412 5.1512237 -2.7327373 -1.3908455 0.05438164 5.7568393 -2.4171617 2.6841025 3.163448 0.45494938 2.5858285 -3.2514157 -3.4432397 -2.4017315 -0.032401122 2.0607274 -1.4224368 -1.1753036 3.9648557 -4.406446 2.6634018 1.7193221 1.8541963 -2.2340689 0.626384 -1.4686735 0.8837495 -4.320412 -1.4015791 -0.9654002 -1.3531955 -3.00934 4.205847 3.73432 5.158327 0.52686983 -2.8724341 0.49658948 2.8783112 -0.5188959 -1.9234105 -0.33305275 -2.7796412 5.5196843 -2.131389 -0.6999563 -4.627849 0.22151135 -0.057940472 1.2006193 2.9248846 2.8649554 -0.4457765 -5.7196507 -1.3166759 -0.3281235 -5.864247 -2.5341587 -0.3421875 2.3108869 1.3407158 -0.36046875 -4.526046 -1.0988538 4.4666734 -2.3960757 0.94328123 -3.3307235 -3.624044 3.3090274 -0.9898467 2.9582133 -1.2191049 1.9356254 6.7006946 0.18669067 -0.82260484 -2.5266676 0.49762735 3.7947283 -5.2535777 4.882596 3.8559206 0.34043694 2.5345945 3.7169933 -0.053790152 -6.3942184 1.0783708 4.431139 3.4243202 -0.30435476 -2.051345 5.380536 4.9501743 -1.2562623 1.9627728 -0.19737434 1.9691004 6.9333158 -6.146653 -5.7093782 3.980159 -2.4798493 -0.061478894 3.7339938 -4.792635 -7.784849 0.5302927 -0.057862505 -0.41775537 2.4368098 1.3676468 1.6416968 -5.684736 -0.22298527 0.49513787 -2.5269237 -0.53653973 0.119850665 -3.7539995 9.728409 3.9255974 -6.3251376 -1.2583398 2.2667983 0.99828315 2.9695687 1.297488 1.1892489 -2.3012433 1.8991582 1.996315 -1.3901386 -0.33254546 3.0079424 -0.44467434 -5.2776504 -1.968607 1.3344529 1.1438676 -9.584924 4.5692396 -0.40307453 0.853636 7.7208977 1.3477377 0.122790925 -2.476199 0.186475 -2.5169015 4.4141436 -0.013021499 1.0761366 -0.6852901 0.456553 -4.2470574 2.0722013 4.992761 -0.15511912 2.4042735 3.4053068 -2.6384664 5.1087265 2.9625165 -1.1623601 5.632474 1.019849 -1.1440483 6.244306 -0.24401462 -1.9904809 3.148908 1.6479342 1.5004282 4.304327 -6.243078 -6.0434666 -1.8726106 -5.569504 -0.09810489 2.9697845 -1.2021998 1.1724389 0.3988338 1.8837677 8.092553 0.53797585 -3.2704759 -0.5933989 -1.1985648 -1.0624429 0.33650154 -0.6726269 -3.1133409 0.14375705 -3.7510881 -5.1365314 2.1723282 -4.0880427 -3.8793218 4.1679573 2.5227556 -5.99678 -1.3332609 1.8300639 3.4118338 4.4420366 -0.08450627 -1.8614693 2.6311762 3.0833972 -1.9524608 0.8226483 -5.583142 -2.6523504 -0.5890815 -6.4291434 2.126448 -4.2224317 -2.0661855 0.24951483 0.6619818 2.6110895 -0.3303393 1.0262444 -0.30301994 1.6875702 8.472321 6.2215033 -4.1993227 2.2604647 5.6139903 -0.9800281 -1.9557002 -5.627805 -3.686008 -1.9172556 4.690853 3.3682454 -2.3662436 -1.7560362 1.8554893 3.8941085 2.7119691 5.024123 -0.25229484 6.47382 -1.5760503 0.9055995 -4.670561 1.64521 0.52917093 1.813298 3.202819	Carboxy-PTIO is a mmeber of the class of imidazolines and organic radical that is 4,4,5,5-tetramethyl-3-oxo-4,5-dihydro-1H-3lambda(5)-imidazol-1-yl]oxidanyl substituted at position 2 by a 4-carboxyphenyl group. It has a role as a radical scavenger and an apoptosis inhibitor. It is an organic radical, a benzoic acid and a member of imidazolines. It is a conjugate base of a carboxylato-PTIO.
7059434	2.0702379 2.9219499 2.1297421 -1.3580161 1.2794366 -2.8347068 -0.5058432 3.0841367 0.77486914 2.3152723 3.710498 -1.444392 -1.1121231 0.33167586 -0.20448619 -2.5025413 -1.1001867 0.73297524 -2.6271722 0.87186164 -3.8520603 -2.5799754 -3.8628714 -1.6663615 -2.599358 1.4820409 -0.3356005 1.545517 -1.9067014 -1.4060969 -1.125033 -1.9094815 -0.30021498 1.1092973 3.2656121 1.1511976 0.50593096 3.376886 -0.5611563 -0.17780639 -2.368023 -2.1340377 -1.0533783 -1.7046314 -2.3322253 1.7824576 2.4508708 -0.25116658 -1.4961693 0.17429428 4.921582 -1.602646 3.0121696 1.1398951 2.5288045 -2.2130086 0.25815687 -1.3470873 -2.7033448 -1.3001134 1.4497988 -1.4811244 1.1512038 1.6011556 1.2780474 1.0277416 0.5202757 -1.2878696 1.891915 -0.6029096 0.025163606 1.6335788 -2.2879293 0.18538861 -0.8444877 0.64881 -3.1499324 1.068582 0.09108164 0.8781762 -0.983649 -2.556868 -0.5798688 -1.0276095 -0.8613236 -0.58300036 3.8126574 2.5207398 2.6205418 1.1415392 -0.5125257 1.1420492 0.6979055 -1.3630557 -3.1075432 0.3712456 3.2283578 -0.5269434 1.7012048 0.17376411 2.332098 2.332478 -1.6188794 -1.2816403 -2.3135214 -1.087251 1.15604 -2.1537263 2.6521978 2.592444 -3.292728 -1.4773546 -0.96267146 1.40735 4.232728 1.1842058 -0.23678173 -2.475721 2.0097413 0.6328536 4.5492244 -0.3519028 -6.03923 -0.0036713555 0.87590694 -4.127434 3.7816124 2.8439713 0.7758604 2.3288984 2.1472497 -0.07667166 -1.7100883 1.8657918 2.3002594 1.000539 3.6996028 -0.2482171 4.210032 0.97677374 -0.011562109 0.14289424 -0.05526835 2.4412012 3.3293724 -2.6420493 1.23082 5.0308404 -2.262118 1.2352495 2.3011644 2.0668676 -3.3802433 -2.4170833 0.2556724 1.9534445 3.0782151 3.268068 3.0335417 0.021097489 -2.0445213 1.2768923 -2.8945389 -1.4060526 2.1411376 -2.697197 2.0675693 0.8281897 -4.408193 1.9493413 2.9920666 3.3847234 1.0384328 -1.9845889 -0.3258583 -1.8843789 4.023441 1.560451 2.3170073 -2.770434 -0.33780283 1.3480394 -1.0489893 -1.4080307 0.029642329 -0.54022527 0.78743315 -0.15148927 1.6867491 1.0990657 1.3140149 4.889598 -0.47343048 0.5528593 -3.4854515 0.35430032 0.4501404 0.4398966 -1.1890352 0.3280915 -4.6265397 -1.0697706 2.540606 3.1956477 0.93933177 0.6245488 -0.15227798 1.2847669 1.7174572 3.2987084 -1.4214137 -1.1359422 -0.86884475 -1.3664157 -1.8721023 -0.40529695 -0.40618256 1.3655155 3.629725 0.55303466 -1.1755407 -0.35409266 -1.0690541 1.3854336 -2.014564 -2.7631288 -0.5050301 -0.75931585 -1.252806 0.018738348 -1.3758967 2.3047216 -0.6301612 0.23150434 0.73602676 -0.89895564 3.6244953 -1.4295381 0.23616678 0.78763306 2.3271496 0.6820346 0.41439337 -2.2642686 3.1639671 -0.38861194 -1.0847852 1.1702332 0.24628755 0.9822786 1.115999 -0.16455427 1.3552387 0.04850485 0.42472857 0.26342297 -0.12939101 -4.3079453 0.28528517 -0.5511587 1.2547778 0.20976263 1.0574398 -1.391702 2.8942397 -0.85912454 -0.44570076 -0.29074743 1.5462222 -0.5689352 -0.6531101 2.0447998 2.8414495 -2.197112 3.6571758 1.4687469 1.0330344 -4.215814 -0.37268367 1.0676991 2.4070609 -2.7088258 -3.6944869 -1.2592453 2.6953058 -2.2188578 0.5110383 -1.0894438 0.91084844 0.069172636 2.7038345 0.78261137 0.7881801 -1.7137792 1.5688014 -1.4508108 -2.3084743 1.3018906 1.806527 1.7657052	O-phosphonatoethanaminium(1-) is an organophosphate oxoanion that is the conjugate base of O-phosphoethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an O-phosphoethanolamine.
54707516	-0.46497267 1.4135929 -0.56100494 -2.3530607 -2.8838403 -3.362489 -0.845082 -0.36923343 -0.91289586 0.93636876 3.5891123 -3.063255 1.3968233 0.7601349 0.7520979 -0.99355835 0.19275177 -1.2363086 -4.086208 1.4469807 -1.3403655 -1.680534 -0.15801528 -3.2996655 -2.359614 -1.4052801 0.91685915 5.031065 -1.1190277 -2.8370218 0.4854112 -1.198996 -1.0114343 2.1713777 3.6592562 2.356434 -0.43509233 1.5110939 0.75341797 1.4304923 -0.38203204 1.4671919 -1.4749792 -2.8729773 -1.9162828 -0.502033 0.4700731 -0.18114668 0.6416567 2.1007802 3.4803917 -0.31328642 0.074539095 1.8836389 1.6926005 -0.32442087 0.8474083 0.028873257 -0.26162463 -1.7522552 -0.45714173 -2.0462587 0.77486527 4.072835 -2.2620654 1.9711479 2.404682 0.826545 1.4876595 -0.8349642 0.75865024 2.882051 -4.597429 -0.052351505 -2.019981 -1.0028363 -3.9782887 2.4349368 1.3854523 2.5803442 -1.6981515 -0.22397636 -1.722936 1.9108183 1.6841288 -2.2431724 -1.3963265 -0.06050834 3.5300913 -0.93849945 -1.246709 -1.040547 1.0986569 2.037266 -0.75838614 0.75069684 1.775967 -0.47265846 -0.8465187 -0.31236875 1.9966074 -1.5091836 -1.393166 -1.0385159 -1.7186152 0.18743414 -1.586437 -1.2055798 -0.5293114 2.007188 -0.5597476 -1.5900342 -3.5931652 -0.71581006 0.07195753 -0.2745464 -0.508815 2.9303684 0.40865272 2.2323291 1.3167909 -0.12352115 1.1122413 -0.12750185 0.6261196 -3.7644408 4.7632346 3.49265 -1.0075054 1.2406539 2.2512643 -0.47409666 -4.394345 2.2531998 1.7745789 0.61467797 -0.9559819 0.686921 4.9901133 1.7644417 -1.552711 -0.08291773 -2.1656187 0.75271356 2.9937315 -6.451143 -1.0977646 1.473512 -0.72265005 -0.20142208 -1.2962241 -0.89945 -3.8388731 2.30295 1.791344 -0.88744444 1.0059764 1.8818367 3.5456154 -2.2671807 -3.149137 0.788311 0.4721241 -2.7018876 -0.21240674 -0.64031434 3.988404 3.9098554 -2.8067062 0.4930507 0.7220714 3.8510294 0.27549985 2.2802866 -1.1715161 -1.5585107 3.3070683 2.9412346 -2.5123165 -2.6243107 0.9014046 -0.7105218 -3.163991 0.61808985 0.8542902 0.6128804 -3.2191172 1.699317 0.13181062 0.9773178 1.9033757 3.4656687 1.8406003 -1.6618584 1.1553687 -1.0297151 3.289238 0.42668155 0.8637593 0.99282974 -1.2027102 1.4235826 0.56677616 2.7770529 -0.8758004 -0.6058665 2.1732833 -0.76722926 1.445324 0.5985114 -0.67216796 -1.0372727 0.06890322 -0.83675444 1.0885134 1.0089471 -0.6049831 -0.21813959 2.2566576 0.9249664 -0.37764966 1.7582127 -2.9541936 1.015155 -3.445641 1.6106946 -0.58215547 2.6153367 -1.3413409 1.3053006 2.7052567 3.4822447 -2.0979156 -2.1523051 1.7187707 -0.045131303 0.6783195 -0.763595 -3.0360422 -1.1997458 -0.31703794 2.2311635 0.6901216 -0.1790309 0.2621382 -0.20433655 -0.7795761 -0.17133595 -2.1712816 -0.3609923 1.9662731 0.23331097 0.080214754 0.25398666 -0.21063377 -0.33123004 1.1262599 -0.371742 0.4239768 0.23040703 -0.2211208 -1.8159283 -1.0681677 -0.14286 -0.021169394 2.06444 1.4396898 0.9151653 1.1594002 -1.2172682 -0.30911905 -1.8134989 1.2357821 2.2172003 1.6843401 0.7668845 0.106444925 0.3393084 0.40049663 -0.5153568 -3.4250872 2.088693 -1.0084387 1.5338159 1.1699408 0.53906953 0.23566954 -0.99680626 0.65403724 0.4507901 3.3841872 -0.025839295 2.1230695 -2.6319966 -0.7464117 -4.569304 -0.97275 0.00757464 1.3389152 1.1905941	Isopropyl 3-hydroxybut-2-enoate is an isopropyl ester resulting from the formal condensation of the carboxy group of 3-hydroxybut-2-enoic acid with isopropanol. It derives from a propan-2-ol and a 3-hydroxybut-2-enoic acid.
54672324	-0.0546461 6.991194 -5.274068 -4.4301295 -5.5364876 -9.904676 -6.970707 1.3647724 2.1905034 4.5997124 10.966752 -10.381196 3.3348908 14.061287 6.552262 -1.8580568 10.273966 -0.35120493 -18.663433 5.1539426 -1.298537 -13.466775 -2.4105697 -3.4604168 -3.0762625 -2.5371516 1.5393257 13.414992 -3.647004 -7.019299 -1.2743914 -4.289392 2.2449267 8.053681 6.1208267 6.551713 -0.16123882 4.381834 0.72408205 -0.18356092 -1.6255593 2.256425 2.4822836 -10.24535 0.22786656 -3.2715433 3.7531455 -3.494435 0.58885396 6.8258367 9.384138 -1.8788702 3.8019192 5.192112 -0.22335543 4.623986 -7.84519 -1.4912871 -1.2859571 -2.0843296 2.3192084 -4.897434 -4.771262 6.6007466 -2.9616375 -0.6532128 5.634195 8.448301 -0.6055888 2.041069 2.919428 -0.62814707 -6.7421966 0.61855125 -0.24425364 -5.5427127 -9.179481 13.23583 9.321851 11.64199 -0.34886223 -5.093311 0.12357356 6.53109 0.36106104 -4.976084 -0.49398184 -3.633472 13.727545 -5.6466284 -1.4089622 -2.532821 0.5323006 0.9619511 -2.60169 4.950693 4.445056 3.2133694 -6.750056 -1.3063068 1.7918503 -11.608458 -12.14798 -2.7703447 6.562499 2.311101 -0.25275764 -7.3360844 -0.3676585 -0.2166 -6.4430847 -0.35799748 -3.8279724 -3.4952404 8.335547 -2.2427468 -1.2843426 -1.6450267 3.1809533 8.612094 4.340039 -1.7721212 -5.5192885 -3.6445045 7.917347 -11.074521 9.503486 4.486676 -4.6212897 5.7459 4.0597935 0.8418627 -9.736378 0.22727646 13.515216 5.1107135 0.33693767 -1.2677968 8.608059 11.94337 -2.753991 -1.1506678 -5.1777334 3.2307544 9.361803 -10.137508 -5.936212 2.4376826 -6.1981664 -3.0041265 4.039869 -2.4974926 -17.528978 4.710311 -0.4288553 0.55307394 7.544106 4.479252 1.9125806 -8.030961 -4.3494425 4.957707 -1.0634899 -4.3431697 5.339443 -2.7390223 14.705155 7.2215014 -8.557402 -6.7029405 -0.37909 7.845367 6.212056 -0.52557707 -2.2985582 -1.6516733 6.110278 4.1184735 -2.7011554 3.8895633 0.6624876 -1.6223038 -14.791261 -5.8471794 2.324328 -2.6980135 -11.68165 6.2689953 1.1830783 2.6229472 6.938373 4.988087 2.46337 -1.4595958 -2.2705047 -0.0066380203 10.098708 -3.7074847 0.5371156 0.21629676 -0.91896033 -7.6257343 1.3032932 6.7169685 -0.94987446 0.7321078 3.9891827 -4.537992 8.5373 3.4983456 -0.4819969 6.8673573 1.9191718 -5.2001696 4.212002 -1.0136404 -1.7344097 1.9885195 1.0991514 -1.1017406 2.261169 -6.1783876 -4.4490604 2.2018425 -6.8160987 -3.6565478 5.047598 -1.6762338 2.9139445 -3.3890362 6.7311115 8.885813 4.1203966 -4.801678 -0.95071775 0.19360082 -1.2820542 -2.3153317 -2.3192892 -8.033968 -3.3030157 -2.93456 -6.4046135 1.3793746 -0.4559695 -4.39188 0.7943795 1.000708 -3.5939212 -1.1165422 4.3785367 5.0946746 -2.8364115 1.2076946 -2.6514559 0.0377522 3.9609554 -2.8761415 3.066507 -3.3838809 -1.2900556 -6.9899287 -6.1307473 2.414923 -6.202883 0.70206064 4.25014 1.5800306 1.688779 1.3538493 4.617259 -3.8618245 -0.7398862 12.379567 5.141549 -1.5828114 3.713183 9.271302 2.0371194 -3.6600463 -13.689475 -3.3209996 -3.932363 7.828721 6.0352135 -4.1285577 -1.7808219 2.580326 7.278348 2.954276 2.0832767 1.5508692 9.947737 0.8521537 -0.7371672 -7.966663 6.8229527 -2.3105752 2.3083336 6.6588216	Purpurquinone B is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, hydroxy groups at positions 1 and 8a, a methyl group at position 7 and a (3,4,6-trihydroxy-2-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as an antiviral agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, an enone, a member of isochromenes, a polyketide and a tertiary alpha-hydroxy ketone.
441083	-1.5126884 3.686904 -2.5096412 -1.7110226 -1.2192969 -1.4500543 -0.8354783 2.33692 0.7012365 -1.4590324 2.4086332 -4.7001443 1.1708955 6.4451084 -0.5471388 -1.9766506 -0.70730215 0.22883064 -6.8253384 2.651917 -4.278612 -2.2227337 -1.0221388 -2.343389 -3.5051253 -1.3461585 0.4695783 2.9416087 -0.81210846 -2.3719165 1.0234473 -1.332955 1.5422823 5.189896 4.190344 4.642076 0.28770584 0.10513155 -0.3945688 -0.28327504 2.5873594 0.23534942 -3.2438262 -3.066228 -2.4281847 -0.7831616 3.0954874 0.3932621 1.527756 1.8395987 3.3545127 -0.29094276 0.2542149 2.9898732 0.050885044 -2.332248 2.3168085 -2.4866722 -2.786426 -0.808784 -1.6815072 0.40703547 2.224304 2.5986679 -2.4457781 0.93723845 1.0930666 4.6838703 -0.78673995 -0.10021366 0.38223025 1.7153422 -4.046071 -2.1147485 -1.9080857 -0.16495955 -2.7414958 3.087849 3.4793909 4.891996 -1.1223482 -2.4324949 1.5700413 2.9016995 -1.2636585 -0.8969505 1.0445313 0.9612898 3.4140863 -2.8295853 -3.5879865 -1.6109358 0.55428123 1.1660101 -0.7719738 3.797328 0.02353175 0.37137285 -1.103478 1.4207629 -1.0579144 -1.6831138 -3.6427877 -0.9628472 2.439719 -1.8412455 0.74360156 0.45031244 -1.8954161 2.1056056 -2.9367757 -4.378605 -3.5863218 -1.7360907 3.067776 -1.3415614 1.9907225 1.1147991 1.0559869 3.9120154 2.311506 -0.6788025 -5.697907 -1.6397904 3.6605806 -2.3869324 7.490306 2.105726 -0.024417482 2.653959 4.9092264 -0.9110885 -5.966352 2.0992308 5.427351 -0.40871808 0.6897242 -0.1522004 4.7168756 4.546408 -0.4500809 -3.8411279 -1.0193859 4.272312 3.529718 -1.3563157 -1.2697698 3.146034 -3.7504249 -0.98137873 1.7610058 0.93177813 -10.490557 0.9773873 -0.05788572 -3.3119502 3.731227 0.5168757 0.6940468 -5.18486 -0.4165192 0.78162116 -5.4917545 -2.8101335 2.1826673 -3.6971104 4.0567465 2.7459483 -0.9594694 -1.5462934 -1.7818459 -0.50876844 2.511195 -2.1739335 0.73853 -2.0524342 2.7510562 1.8932956 -0.49171263 0.31518242 1.3029242 -1.3432714 0.10762617 0.95298654 3.530502 -2.7768984 -1.180557 3.3259244 1.1340244 -0.8406616 4.930318 2.3402095 -0.47916323 -3.1092775 -1.1367242 0.076947056 0.8103774 -1.6036048 -0.67390376 -1.0761979 1.2114532 -3.0845745 2.1346254 2.9673417 -0.3481881 3.0125008 0.7794597 -1.7075951 3.610698 0.3348493 1.5273896 2.9242685 1.9355655 4.015037 2.7194386 2.3299787 0.7792306 2.6963983 -2.359747 0.24441497 -0.028773803 -6.5312033 -2.8151717 -1.2556479 -4.9643884 -0.8459154 2.657691 -3.9886134 -0.3362106 -2.1947746 -1.2222407 2.6687486 -0.8732074 -1.835656 0.98550844 -0.08825548 1.9006423 0.14616579 2.927711 0.5760031 1.1337758 -3.1965075 -1.0168078 -1.5599928 1.6704516 -0.34633818 2.182877 0.12723872 -0.13944437 1.1742399 3.8238559 0.7111623 2.0123842 1.8103893 -2.3513527 -0.042566873 2.204922 -2.1853569 0.6556275 -0.49427545 0.49287084 -1.8618629 -4.7313337 3.4466808 -2.6588593 2.5549455 0.04255162 0.68490434 1.9893992 0.7082555 1.7537582 -0.4174845 -0.19129539 1.3333285 4.0470166 -1.5582768 3.8899226 1.1749059 1.0518812 -2.1467078 -3.1154468 -1.6427454 -1.4659691 3.4769413 3.793448 -0.53227365 -1.5624768 0.9521409 2.5511339 -1.9493443 0.723475 -0.2581234 4.3441687 -4.4797854 -0.8018773 -2.677967 -1.5663056 1.1027519 -0.7042074 0.25661993	N-isopropylammelide is a dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-isopropyl substituent. It is a dihydroxy-1,3,5-triazine and a monoamino-1,3,5-triazine. It derives from an ammelide.
5281267	3.4347494 6.2574625 -3.6145434 -1.592775 -3.4383028 -4.740637 -3.9672139 -0.08728497 0.17744169 8.123753 7.7157135 -6.370704 -1.878884 11.162458 3.2346034 -0.60348463 12.810976 -1.565145 -12.845162 6.1090393 -4.341157 -10.343487 -5.4547625 -3.5652275 -7.186061 2.9393382 0.21884155 14.341046 0.72320086 -8.252498 2.700875 1.0383605 -2.395448 8.696304 12.968407 -0.010665093 -2.1980686 7.901823 -4.10704 -1.2631831 -5.809297 3.421424 8.939791 -5.1649985 -2.942703 -2.8069103 1.7274163 -2.3164952 0.010700226 5.599993 6.723933 -6.358916 5.9437327 -0.06713882 3.1574657 6.359674 -0.46227223 4.026454 -2.1658976 -1.2938281 1.2448239 -3.4106984 -2.4170387 12.619708 -4.654094 -1.2581775 3.1349201 3.805369 2.388698 -4.7098937 -4.870063 2.9951959 -8.046285 0.1881111 2.9642525 -4.604692 -4.588013 10.6407175 5.810553 5.8100023 -4.9446306 -1.831111 -2.036499 7.1943183 3.8716779 -4.5697985 2.9224055 -3.0705953 11.61914 -5.568316 2.6382284 0.10244012 -3.097633 2.0662656 -3.49446 2.7342243 -0.008354306 1.7651869 -0.40608937 -2.956829 2.9125507 -10.08499 -6.109165 1.1458702 4.743407 6.225435 -4.652289 -8.363175 -4.919583 8.49662 -9.418274 2.8857927 -0.81397575 -3.5981393 7.1013 -5.8543777 -1.0402218 2.4161294 4.027031 8.193609 4.7919536 3.0081234 -2.9195027 -2.2450926 8.097733 -15.086664 12.904019 5.0124636 -4.031889 9.52122 5.7600865 -0.6280829 -11.184902 5.3358297 10.87231 4.9191713 4.83099 2.9034963 9.115338 8.084564 -6.668938 0.8986176 -0.7454059 4.1807246 3.478674 -5.565826 -4.892759 6.739481 -6.348074 0.10025081 -1.6004735 -2.6845896 -8.368389 4.0371127 2.1570683 -3.8466313 6.2301726 3.051657 9.464558 -7.68729 -8.867771 3.4600098 -7.0493155 -2.7184868 -7.3265476 -1.7750225 12.5256815 7.1876235 -6.822042 -0.5137068 2.5074759 8.435863 2.239535 4.0269513 -2.61478 -5.0039806 1.0250411 7.70938 -5.0951405 2.1851337 -1.1737666 2.947943 -9.5994625 -0.81588125 4.3356705 -2.1761048 -5.5298457 2.7251554 1.1978598 2.033539 7.793406 6.5270357 4.792552 -3.1167886 4.212686 0.012796454 6.6330776 -0.42795157 1.3838248 5.9940376 3.7688913 -0.2652214 4.3626237 6.541045 4.257198 2.5888236 3.3289702 0.054880098 0.9310347 4.4691095 -0.5346963 0.63881904 -0.22815871 -7.213267 3.7749135 4.235863 0.16841036 -1.5723999 0.19075434 1.5811902 3.378947 -4.0625887 -4.7852616 1.5089383 -2.5395935 -6.8500667 -3.2762473 1.2401452 -0.46320888 3.2896652 2.8134487 2.5956538 2.2941837 -2.728579 0.01947771 4.086295 3.1355147 -1.4776417 -4.2361097 -7.618773 -4.486229 -1.2058383 -4.3178344 1.0549926 -5.061352 -1.0787349 0.31894857 4.90021 -3.1048357 -4.215046 4.440747 1.2907411 -1.9362633 3.6737282 0.30976152 5.4429607 7.6704373 -6.5285463 1.201841 -0.52710104 -5.1745577 -0.049615294 -5.6628313 -2.1263793 -4.477089 -2.124764 3.4071457 -0.79527664 5.751584 0.13873473 -1.6496832 -3.6078877 -0.06902157 8.593805 7.9786224 -0.57104456 -3.6039274 -0.33961558 -1.3765266 -7.468728 -13.209483 -3.3137836 -1.5280985 2.5939355 -0.32098722 -4.4386005 -5.8732586 -2.270426 9.647594 5.3032036 2.687626 -3.0448456 12.559806 2.019019 -1.4652468 -13.113452 3.979203 -1.1050849 3.2356243 5.9701853	Cassaine is a tricyclic diterpenoid isolated from several plant species of the genus Erythrophleum. It has a role as a plant metabolite, a cardiotonic drug, a local anaesthetic, an antihypertensive agent, a poison and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a tricyclic diterpenoid, a tertiary amino compound, an enoate ester and an organic hydroxy compound. It derives from a hydride of a podocarpane.
440571	-1.6108792 2.2260044 -0.7763591 -1.1984463 0.37359312 -3.2964199 -1.0871263 2.2870283 0.02150321 0.51941055 0.5105987 -3.2745914 1.5444365 3.032389 1.6756299 -0.45920068 1.0776151 0.8682868 -5.3160043 2.2403297 -2.346611 -1.9454482 -1.5981398 -3.168523 -0.43715882 0.15864928 -0.1816762 2.2333364 -1.3864051 -2.1729114 -0.638811 -0.4801848 2.1888173 1.8695529 1.4556751 2.187377 0.5151435 2.2433481 0.9396815 1.3355528 -1.2640562 -0.3802031 -0.88438225 -1.440622 -2.5468597 -0.22153732 1.5292873 0.23674807 0.24516305 1.9970006 1.7656355 0.17735782 2.1312268 2.9662695 0.4643483 -0.95017755 -0.3471248 -2.0384119 -1.4374112 -1.4604924 -1.3227408 -1.5380545 0.9307809 1.6017847 -2.0738223 0.20563582 -0.38961247 0.9578368 -0.090519115 0.9974065 0.9328362 1.3409325 -1.9485118 -1.4507273 -1.0554404 -0.53261584 -2.6148682 1.3265085 1.80097 3.2741325 0.7503986 -1.7164671 0.88932514 2.2738175 -0.31103364 0.30115443 1.2280519 0.59136325 1.3008999 -1.6156001 -1.697745 -0.23643474 0.39088535 0.18306209 -0.23697925 1.194411 -0.18150264 -0.29164046 -2.1924863 -1.2478967 -0.0801436 -1.6235983 -3.5614579 -1.8541105 1.6265005 -0.985534 1.0299755 -0.57967085 0.059733413 1.2417452 -0.4702314 -1.3922648 -2.1060312 -1.497583 1.7724322 -1.8993022 2.3989496 0.7545606 2.0595195 3.1266742 1.9097977 -0.12603632 -4.085116 -0.6018456 2.6204998 -2.1723366 3.8360796 1.6677307 0.3889211 1.9221848 2.9862635 -0.20467484 -3.620094 1.1793933 5.0813217 1.3901358 0.2697599 -1.953666 5.720787 3.9593205 -1.0117134 -0.70425504 0.38465846 3.868156 4.000166 -3.7990324 -1.3272884 1.7451717 -4.043904 1.2840601 2.3159256 0.3802688 -7.355292 -0.15534794 -0.566084 -0.5214286 4.5079427 1.6594499 2.6508985 -2.814199 -2.0305066 1.5331708 -2.357949 -1.9396782 1.4468341 -3.956065 4.7476826 1.4266486 -0.18016987 -0.1938048 -1.1003035 0.12497324 3.4946718 -1.4774673 1.0020679 -0.25592524 1.7726731 1.0380405 -0.09395412 0.014993839 2.6954951 -2.1316063 -1.5470519 -0.9053714 4.224336 -1.6126273 -2.5021298 1.5005612 -0.3259646 0.19993019 6.193873 1.9949105 0.11499831 -1.1456547 -2.7350166 0.90744275 1.0762448 -0.73715496 0.059570014 -1.9422637 0.17620066 -3.0374713 2.142794 1.8265773 -1.3019006 0.75478846 1.3314013 -0.8860504 2.8349037 2.5361102 0.81956714 3.4739387 1.784956 0.4463954 3.7271423 0.6047332 -1.4184649 0.8474306 0.7761487 -0.8945255 0.161869 -2.558607 -2.2250516 1.2541169 -4.1120157 -0.7720483 1.1822598 -1.229023 -0.099470355 -2.0022216 -0.6676938 1.7414047 -0.32427132 -1.3166635 0.040174592 0.0889437 1.3307061 0.06349003 0.0126991095 -0.342557 1.183664 -2.4173837 -2.7352319 0.01315321 1.578756 -2.0058784 0.6695848 0.22253273 -0.7186091 0.27534083 3.2062607 1.5211679 -0.85952425 0.7706956 -1.5238445 0.3964482 2.5510302 -4.573831 -0.14016888 -2.0796087 -0.75346756 -3.0496035 -1.7918013 1.1626924 -2.9959261 0.56184137 1.1500279 0.264891 0.8967724 0.21724403 -0.3450596 1.2111185 1.5220668 4.1619115 3.1007094 -1.4496341 1.2078379 0.61524546 -1.549331 -1.905827 -2.2044628 -1.0116318 -1.1085012 0.43941724 2.1322558 -3.2095222 0.65677166 0.077769786 2.54432 -1.8438255 3.1873257 -0.6477835 2.1271589 -1.5258123 -0.3948341 -1.9243052 0.7292684 -0.13301072 2.4421613 1.3354257	5-hydroxyimidazole-4-acetic acid is a hydroxyimidazole that is 5-hydroxyimidazole in which the hydrogen at position 4 is replaced by a carboxymethyl group. It is a conjugate acid of a 5-hydroxyimidazole-4-acetate.
5351156	3.9684696 10.101478 -3.1229222 -3.35593 3.1056674 -6.237178 -12.372863 4.595374 -9.519369 7.101475 10.899527 -8.196995 3.3135467 13.5349455 7.0254955 -6.9389267 5.2317104 3.141935 -10.5278015 5.1156497 -4.9849634 -1.7439528 -2.2835765 -6.52442 -0.34899887 0.81708694 -1.2367388 9.752191 -2.7228303 -9.905629 -2.7822845 -2.8114223 1.4505022 2.127159 3.9816182 4.4989448 4.715545 3.1435735 0.78167814 -1.1231657 -2.5643988 0.44299078 5.9177814 -4.553506 -2.981239 0.62416726 8.699861 -5.8019447 -0.90346694 -3.4840775 8.700229 -0.4632432 4.9962053 3.7716134 -5.3009377 -2.362358 -6.3501143 -6.7925487 -4.8658934 -1.5668124 2.992029 -0.8319135 -3.1135726 2.8689058 -0.13186233 4.7333794 -4.001083 -1.7459021 -3.8166332 0.2109693 1.4941673 -0.5313096 -2.7454326 -1.4152527 -1.187271 -2.1663268 -5.328493 9.165291 7.512438 9.043184 5.745537 -2.4033632 2.1137214 4.452496 -4.493976 -0.10615237 0.119772166 -5.432894 10.11855 -3.8249965 -0.29231334 -6.902207 2.7221708 -1.8563688 0.7796128 2.7931676 -1.6243483 0.23690966 -8.960365 1.410265 -3.8170252 -5.115104 -5.078427 0.8111605 0.7244323 3.8237 2.8766098 -4.9300523 3.07917 3.6666842 -2.5520532 -2.6082773 -8.523769 -7.100073 6.601056 -1.1132331 2.8201454 3.246205 2.177434 10.225089 6.387838 -4.4901357 -2.6629717 2.2856545 11.307761 -13.075539 7.3239164 7.0391965 2.649173 4.6551037 7.5150943 -2.038889 -9.44522 1.7023852 9.065138 4.934219 -1.3665802 -7.089931 1.217998 7.6620207 -2.909678 4.305167 4.039952 3.345412 12.317577 -7.5351543 -4.607627 3.4154594 -6.0957975 0.87049085 10.462946 -9.137268 -14.78819 2.5323186 -2.4814634 -2.982371 -0.5515512 1.7363157 5.4084387 -8.60921 -0.18974169 1.7682565 -5.840264 -3.4177115 8.529812 -1.1601849 11.37668 6.0965767 -3.8886168 -1.6000392 1.3158562 2.295378 6.1528535 1.9729643 3.9501488 -1.3211974 5.7746315 -1.5017073 -6.8611507 0.83816016 9.608872 1.6664445 -7.9235806 -7.4549823 4.2042794 -0.45104802 -12.894976 4.157357 -4.730244 -0.76134574 11.599197 0.4365323 -0.869792 -1.9718689 -2.7813852 -2.1351428 5.206294 -0.9111878 1.3490776 1.5582345 6.087002 -12.026495 0.2286824 0.983984 1.6774521 2.8921688 1.8552334 -8.4620285 9.172765 0.7611285 -2.6807747 11.054313 5.7301826 1.4507961 6.75251 0.48575687 -1.0408897 0.7338559 -1.0921541 -5.147618 4.3764377 -8.395623 -8.2702465 -5.902076 -8.19171 1.1809125 4.0803027 -5.2111783 5.5968385 -2.9134433 5.5735955 10.838707 7.345334 -3.6633682 -2.0210369 -3.0876343 -3.2555623 -1.1094043 -0.86592805 -4.986903 -1.9168602 -10.479712 -5.893677 0.696594 -2.9517493 0.5596974 6.217602 0.56700337 -6.9957433 3.7335362 2.9298053 11.060963 7.81794 -2.7390547 -1.7903178 -2.2509396 6.2127185 -1.5784626 -3.8869746 -13.225846 0.8168842 -3.9139845 -11.295601 2.2199824 -6.708768 -0.4826871 -0.47450244 1.1951631 2.4217188 5.4573193 1.874882 -3.760968 2.7126887 11.121807 7.620043 -2.7376113 4.0721936 9.741797 1.2701478 -3.4796836 -8.20143 -5.1207542 -5.953543 9.281291 4.8055882 -0.5485019 5.3014727 -1.610778 4.076479 3.2149954 1.8494127 5.311567 6.9778433 -2.6902385 6.072035 -3.7770953 1.8566688 3.8334033 1.7578171 4.57524	Cryptocyanin is a member of quinolines and an organic iodide salt. It has a role as a fluorochrome. It contains a cryptocyanin cation.
86290029	6.560234 7.318281 1.5421066 -2.2547657 -2.3705537 -12.520278 -3.7173069 -1.448956 7.8254457 8.766481 5.5955887 -6.930569 -6.8447614 12.274448 3.4166403 0.53489035 12.970557 -5.900284 -17.508165 10.951014 -7.6175394 -12.515168 -11.891348 -1.9032931 -12.963326 3.1281087 1.4395945 15.81427 1.0111037 -6.627414 2.727798 3.460227 0.12821963 8.457316 18.097801 -1.9688154 -3.4475362 8.111425 -2.5836778 -0.7240449 -11.495233 3.5724688 9.696503 1.0572319 -0.9515831 -1.3406775 2.9288778 0.9570502 -2.5732062 13.995677 7.0899954 -5.940609 8.634298 -2.6652403 8.398179 7.1548066 -1.5284387 10.96535 -3.701848 -0.03162507 7.7791357 -9.359275 -2.296993 12.23076 -6.1218557 -3.2176309 2.2561393 5.525579 2.0918808 -7.833216 -5.9415355 4.2677455 -6.821159 1.9587654 5.001546 -8.421086 -8.437149 13.834436 2.3216405 3.9868042 -6.535307 -4.8254223 -2.9717836 7.9531956 4.2717133 -7.873474 9.247719 -3.3233025 13.199884 -6.252107 5.3206787 -2.9586334 -4.181642 3.3200526 -2.5231397 1.9674187 1.1490916 2.2441833 -3.1623447 -3.3120756 4.7893243 -8.862609 -13.385916 1.1347172 10.719794 6.897622 -8.019682 -6.562356 -5.532935 9.238377 -10.841527 6.1584215 10.834919 -1.0281686 13.419423 -10.52537 -2.507178 1.3931634 9.559611 9.438281 6.7934585 4.4029837 -9.109027 -4.5100307 9.05366 -17.932856 14.587226 5.965309 -10.430573 10.276402 1.4637132 3.425733 -13.112571 8.933726 15.796007 4.4516687 9.156829 1.7192323 11.678727 11.813876 -9.47988 1.4273273 3.627282 4.9197617 9.0093155 -4.632378 -9.4319105 12.831511 -9.552693 2.263701 1.2724042 1.4181904 -7.4226813 2.8964024 4.6647 1.5132939 12.63396 7.7665076 13.842723 -4.923751 -14.5383415 1.1037252 -10.202335 -2.8249247 -9.341426 -3.2482123 21.098658 4.3188066 -7.3006415 -2.8526943 2.282145 6.945191 4.77891 -0.6109475 -4.0423875 -1.0758204 3.729119 11.824401 -2.6661024 3.4263842 -8.122708 7.098167 -9.8893585 0.3862504 5.3260517 -2.196759 2.2814398 -6.5728183 3.6738462 1.7780323 9.665311 8.089095 4.9896555 -3.2212367 2.9608235 6.297291 5.1231017 0.41228867 2.9292135 4.9795165 5.8046417 2.20145 7.697179 11.163265 8.211622 5.5897293 0.59837997 0.78842926 0.29670215 10.068881 0.9967698 -2.7803245 -9.719151 -7.0333595 -0.88188577 6.6014814 0.762619 -4.460067 0.100989655 -2.3193626 4.26308 -7.351293 -2.8203447 3.9912016 2.0203109 -11.488434 -8.387776 0.933293 2.7264247 7.811236 -1.295167 -1.3977463 6.70076 2.056388 -0.4511777 4.1532354 8.506644 1.6418966 -6.2966146 -9.377302 -7.806831 -3.76968 -4.1180987 1.7555243 -1.672853 0.81883675 -0.6413601 2.3818662 -3.2191558 -6.04463 2.809778 1.8709276 -4.6852417 4.9900246 3.987821 12.263376 4.7446127 -11.272769 -2.25892 3.6160257 -10.044186 0.2711352 -2.4054327 -0.644558 -4.2997475 -6.715385 3.9409456 -1.5621101 9.421177 -0.58988976 -2.077186 -0.75422376 -3.9833696 4.5932 14.86242 5.733483 -2.687801 -6.90146 0.5214146 -4.070986 -6.2908154 -6.703212 1.9640651 0.27312315 2.8247795 -11.556067 -14.351387 -4.8808093 14.370867 5.355372 2.199949 -5.0129957 18.921057 0.14299007 -0.69588107 -15.622496 0.4067331 -4.802803 5.1249943 6.542082	5alpha-androstane-3alpha-glcosyl-17beta-diol is a steroid saponin that is 5alpha-androstane-3alpha,17beta-diol attached to a alpha-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a Daphnia magna metabolite. It is a steroid saponin, an androstanoid, a 17beta-hydroxy steroid, an alpha-D-glucoside and a monosaccharide derivative. It derives from a 5alpha-androstane-3alpha,17beta-diol.
439498	-0.28005484 1.453006 -0.29459918 -3.1397035 0.34263283 -5.0652742 0.38558277 2.475639 -2.061905 1.274138 1.6348212 -3.6508539 0.61484516 -2.6798182 -1.3960156 -2.4774685 -0.42257693 -0.26981306 -4.3223805 3.649947 -4.06047 -3.3514621 -2.7107503 -4.7471457 -1.2894869 2.5881286 2.5042696 1.1282629 -1.8737566 -3.7831092 -0.6266262 -1.270896 1.1261 3.7108326 1.4453838 2.5893416 -0.16945611 4.2666726 0.24041906 5.3814454 -2.2919638 -0.20853025 -1.5117728 0.26213422 -4.6443086 0.55438983 -0.49600863 1.3519144 -2.023801 2.4390745 2.229368 1.7065917 -0.0991983 2.6128912 2.1046858 -0.4437927 1.8862145 0.74137855 -0.16578618 -1.9294796 -0.056736678 -1.86972 4.306466 2.7899766 -2.982473 1.7597156 1.6102588 1.2534711 -0.21863635 0.9337971 1.2094105 3.0077236 -4.083896 0.009536864 -1.6820256 -0.40238523 -2.0454085 -0.9863811 0.14120132 2.5780082 -3.1410847 -2.9430227 -1.8597121 3.1430497 2.5797148 -2.1030068 -0.22115025 2.8538322 1.214227 0.58299613 -1.0729686 1.1253664 -0.9263439 3.134275 -0.37783512 0.42828238 0.65336037 -1.6691037 -1.1398127 0.97425586 2.5165467 1.9131286 -1.700472 -1.5931342 -0.72915286 -2.007507 -0.5866696 0.62407047 -0.44000876 2.4672444 -1.0726352 -1.371937 -3.4152582 0.21734974 0.71795666 -1.5915397 2.0858023 2.0929806 0.5167806 2.9002304 1.5590644 -0.6311009 -3.0116935 -0.17390823 0.64098406 -2.8460972 3.7382073 3.1991909 -0.14399126 1.2187041 4.445643 0.3338481 -2.5495396 2.7746644 3.7490532 -1.207809 -1.000144 -0.27222586 7.0505924 0.15952861 -1.1450193 -1.1001282 2.0499427 3.2461774 4.81924 -5.162882 -1.9422122 3.5746346 -3.4392626 0.9503154 1.4200752 -0.03131157 -2.4478948 1.4158794 -0.4440388 0.68372804 4.6326265 2.8830614 3.2330432 -1.274435 -4.0742865 -0.498169 -1.8268741 -2.510651 1.3592262 -3.8895185 5.218812 1.6537292 -1.8971823 0.036050163 -1.2095885 1.2297328 1.9524478 -0.0544523 -0.26678258 -0.82502794 6.8587694 4.0502157 -3.8719833 -4.760028 3.3656387 -1.8873038 -1.9697063 1.2507633 4.1322556 1.8423129 -1.4196348 -0.7197215 2.0075848 1.9655926 4.431952 3.0336304 0.7343233 -2.3436375 -2.4626722 1.6912742 2.5411806 1.9158067 1.3910214 -1.3175858 -3.5855033 -1.4928504 1.9916186 2.516597 -0.91525126 -1.5819614 2.1574037 1.4861126 1.8687793 2.1911988 1.2697487 1.0860679 0.047858424 -0.5152725 2.7472231 1.4133252 -3.7889946 -0.5546484 2.4329596 0.017978728 -0.10919255 3.3141952 -2.237353 2.5471048 -5.1122975 -0.08809796 -2.771229 2.1288695 -3.5832558 2.4497297 -0.7558898 1.4671518 -4.3570223 -2.190419 1.461502 1.1644775 2.551363 -0.24234563 -0.89401853 -0.23601297 2.8436356 0.055698555 -0.7658733 -0.14776412 0.92013013 -2.521567 -0.9570308 -1.1629275 -2.6503346 1.1730773 4.505389 2.2244852 -0.6410827 2.2520015 -2.1555395 0.8790346 3.4378653 -3.87069 1.3428483 -0.13444863 -0.26581132 -4.1237235 -0.1731822 -0.87168354 0.92528725 0.3871143 3.5797715 2.198186 3.3430574 -2.292308 -2.2449389 1.0704201 3.3710902 1.9296504 3.0683832 -0.93680114 -1.4431705 -0.38439274 -2.3213053 -0.8417248 -2.429108 -0.03255519 -0.64409506 -0.2271998 3.592309 -1.625787 0.5917896 0.99863535 2.3835056 -2.0410101 6.273823 -2.71985 3.120733 -1.3975765 -1.823871 -4.804089 -0.004995484 0.8433177 4.056328 2.8506644	L-cysteinylglycine is a dipeptide consisting of glycine having an L-cysteinyl attached to its alpha-amino group. It is an intermediate metabolite in glutathione metabolism. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a tautomer of a L-cysteinylglycine zwitterion.
51405079	5.497767 6.496004 2.2869537 -6.5838346 -2.3274093 -5.7450175 -5.8400216 3.1874251 -9.197752 7.119387 12.159763 -6.1176767 5.42409 -0.10273874 0.5052924 -5.910049 4.9639173 4.8498955 -10.600618 2.2620115 -2.3767946 -3.887856 -0.6581924 -9.735969 -4.801091 4.927719 4.6331625 11.059278 -5.258531 -7.239643 -1.8962505 -5.9743547 -2.8376348 5.0425878 11.696199 6.642078 0.46069765 8.549206 0.89964676 7.164697 1.1734977 -7.565148 -0.49713916 -1.5503612 -7.662363 3.9693277 -0.88686615 0.89560723 -3.3767724 2.1331127 8.214027 5.091988 5.64983 6.4282103 1.8482884 -4.428586 -1.2194238 -0.4311887 1.0950449 -3.422915 0.7545144 -7.340896 -1.2138143 9.898335 2.514572 1.482104 2.314295 -0.3723334 5.9264627 -8.476645 5.257749 -0.82685304 -5.8130236 0.6577376 -2.7830012 1.4571015 -4.472482 6.4710255 3.3957505 3.677411 -4.2467175 -1.17531 1.108909 9.6098385 2.1878695 -0.9394386 -3.3637438 0.5987439 8.422343 -5.992218 2.2436008 4.8388333 6.598877 -0.8662615 -2.4873905 -0.32509542 0.032415353 -0.20701799 0.4878465 3.3185773 4.0908256 0.62885755 -5.3058157 -1.9386879 -7.692562 5.82798 -0.5338214 -0.7673091 4.4161787 6.2380843 -4.090238 1.1608295 -10.97327 -4.565364 -0.50001884 1.4400014 -5.2259483 6.797137 5.660221 8.857768 12.957837 -1.0912778 3.3037758 -0.21711822 6.9995623 -15.999625 8.362379 11.068965 -2.9072154 8.470818 9.290548 -7.04568 -5.175206 3.2775147 7.056685 -3.699077 3.2031715 -0.34736508 12.42372 4.2589526 -2.1582634 0.6957006 2.406898 5.299452 8.235299 -15.0072365 -4.065908 8.637182 -5.766436 -0.8598801 -1.498503 -1.0817766 -9.0023575 1.5641344 -0.9342044 -0.033114284 0.70574254 7.7264977 13.155546 -2.6442301 -11.836885 6.3920803 -0.4966601 -5.624492 8.90538 -0.8961359 2.4523523 10.651649 -4.4359326 5.2578177 0.13217205 8.250421 -0.95842505 4.2017193 -1.2096483 2.1897526 11.120155 3.36656 -5.9801073 -6.2111783 3.4644902 1.4415197 -5.934101 0.19962883 6.3686686 2.1226692 -5.437688 -0.18090476 2.0941367 6.753771 3.2183256 11.263587 1.1452197 -1.8643247 1.5473146 5.192756 6.8817625 3.8484645 5.4761295 2.0191371 -1.6597455 1.2165989 2.325175 1.3020248 1.4892375 -5.3869667 1.7723519 -3.5228786 3.5053582 -1.4747778 -3.8717756 2.5223353 7.099837 -8.351388 5.2305617 -4.513895 -1.0557828 -7.526175 5.669704 -2.7381678 -2.720428 9.818886 -7.045644 4.012124 -14.602911 5.043144 -5.728498 -0.6535373 -4.680164 4.5376577 3.6920373 2.237868 -1.8768514 -5.28765 2.4828131 -0.38892135 8.34377 -4.199295 -5.9754376 -5.4492326 -2.058359 -1.2574967 1.1149759 -2.9874701 0.24517913 3.9342732 -1.5070657 1.4384935 -4.012519 9.62396 8.165192 1.7492731 -1.3357935 1.438688 2.5358613 -4.789343 9.502751 -2.568904 -7.4617352 -6.7468653 4.9001093 -6.173273 -3.0778575 -3.9084928 1.6186447 3.373711 6.4244404 -3.8026786 7.8766875 -2.8743217 -5.183409 -2.0489068 2.9871361 4.0258336 -2.1323123 10.383356 -0.26549533 1.9150234 5.211153 -4.3258667 -8.082562 6.1927643 -4.0617113 0.44632187 6.4879327 6.562897 2.2993612 -3.7271888 6.317444 6.548332 7.0128703 2.9497426 3.6535695 -0.4867934 2.7418556 -2.1875706 2.2861638 1.6223252 3.1013312 3.1824834	5-oxo-ETE(1-) is a long-chain fatty acid anion that is the conjugate base of 5-oxo-ETE, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of a 5-oxo-ETE.
11239215	-4.131195 8.311369 1.113819 -5.5867143 0.71899694 -22.989073 -9.8149805 1.1092964 2.2765458 3.7351046 16.875603 -17.108406 0.6642256 22.814009 16.169868 -0.032797754 10.985018 -1.9351099 -30.861673 14.805408 -6.4647346 -14.77841 0.9109831 -14.182311 -3.1363165 0.72261053 1.1040972 19.047235 -3.9384286 -5.4451756 1.7894015 -2.5330715 8.2860985 9.760419 8.664054 5.9514155 -0.21577066 7.827467 3.839211 -3.5466568 -7.1147914 5.114018 -3.5917654 -12.668002 5.58289 -5.3230853 11.830194 -6.297075 3.9706383 19.165865 13.759658 -1.5296451 7.053461 6.7482266 4.3998814 4.364028 -12.850273 -0.36937737 -5.2903156 -2.9559503 -5.783727 -7.2329164 -5.3859477 7.4514017 -2.112125 -3.895372 3.771839 3.2306077 -0.9079131 2.1820967 8.295957 -0.09440291 -5.942028 4.879798 -5.699945 -8.766456 -20.967113 23.866516 13.955005 14.414869 -2.0202518 -10.868043 -3.290935 1.0091058 4.563357 -3.4623208 -1.8419994 -5.000472 21.014984 -8.390261 -2.9049208 -12.070908 1.0356219 1.0421119 4.859176 -0.106649205 8.276962 1.28652 -8.1904745 -0.2957394 6.6366644 -13.25822 -17.90259 -4.813194 10.080059 5.1885953 -0.6601477 -9.187905 6.460623 -1.1105587 -9.611813 -1.0015657 -5.6248765 -2.9195113 19.423584 -9.876568 -0.33964092 2.0408113 8.300766 13.625765 13.287646 -0.45421606 -11.358286 -5.4875016 15.791753 -21.789352 14.454237 13.874101 -14.525854 5.9111238 2.3465407 2.3113503 -19.0398 4.5291295 25.916517 12.745579 -0.65772057 -9.512528 13.3400345 18.154173 -9.081197 -2.0856762 -2.7977514 7.3083386 25.904537 -18.121422 -6.46571 6.192418 -13.483876 3.683374 17.403933 -2.879265 -26.955599 6.7000327 -5.5256224 11.088448 16.21707 5.133282 8.502323 -15.411879 -13.950368 2.3085172 -3.6915047 -5.241591 18.898415 -6.3013234 27.868843 12.337055 -6.8111234 -7.3142185 4.032488 10.310548 13.497733 -3.8983338 3.2343671 0.15490884 12.982022 6.8066974 -9.252033 4.3426533 2.6777027 -3.399287 -19.782923 -6.921435 8.043436 -5.8841667 -8.966651 1.1104904 -1.0543135 2.941353 9.415386 0.71543187 4.7201743 3.3482118 -9.033064 3.4493396 9.2321825 -5.0989757 -0.12791413 -2.3075945 4.959191 -11.912912 7.5309987 8.346991 0.6282661 -2.8179011 -4.6170845 -2.4591496 8.442319 6.536166 -2.8922567 9.097357 -1.8720165 -3.7598538 5.178543 4.02994 -2.4965413 6.6787877 2.6173759 -7.8227544 4.5623636 -11.216814 -10.844579 2.5458634 -11.0192 -5.575564 6.6505136 -2.7956095 3.7266421 -6.261185 8.144356 17.335505 4.54522 -4.154387 -8.035803 -0.26618573 0.27563703 1.2705888 -7.1394024 -7.3106556 -0.5605305 -9.56677 -6.1372905 -0.8354302 7.398264 -0.1804289 2.8664129 -4.41138 -4.4785748 2.937038 1.131367 11.856342 4.0590987 4.6118793 -3.6216455 1.9638841 3.1436257 -15.529512 -0.40221137 -7.65376 -4.009451 -12.178759 -7.7423515 5.3116593 -11.14108 0.23379394 2.1956959 3.6383317 3.1000547 7.127694 5.1518726 -6.4588733 0.4099057 18.104279 18.825974 2.6328757 6.6889696 7.255868 8.855523 1.7050569 -14.377524 -10.802807 -9.268429 10.292445 14.180699 -10.599543 6.8264875 -4.1565523 14.813003 4.074336 1.9744154 0.07956098 17.481081 -3.8005378 6.489751 -11.764785 2.661561 -6.871514 7.9553776 8.888033	Malvidin 3-O-{6-O-[(E)-caffeoyl]-beta-D-glucoside} is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(E-caffeoyl)-beta-D-glucosyl residue. It is a beta-D-glucoside, an anthocyanin cation, an aromatic ether, a cinnamate ester, a monosaccharide derivative and a polyphenol. It derives from a malvidin and a trans-caffeic acid.
10123543	3.5699477 5.6269493 -2.3396823 -4.7960076 0.57204306 -18.495047 -13.683795 10.844125 -7.232859 14.728027 29.28297 -20.156485 0.5411386 17.823635 15.099391 -18.947096 4.5194154 1.7177087 -23.84818 7.040346 -14.358369 -11.096446 -5.9987535 -11.072131 -2.459257 -0.13165444 5.323708 18.277435 -17.037401 -15.36094 -9.07612 -5.608172 -4.406819 12.790292 6.907824 12.098105 0.55011004 8.931456 -4.428069 -1.0694091 -2.0618563 -4.044834 13.216347 -1.7919514 -9.665244 6.460107 14.654128 -8.368135 -8.168513 2.8389764 13.341921 3.83254 12.410872 12.942905 -9.430387 7.0364876 -13.326653 0.85785526 -6.029515 -7.902925 11.323894 0.39082214 -6.7871776 0.63776684 -9.427896 2.417855 5.3174396 3.4947088 0.6192448 -3.8935933 11.604596 -9.8201685 -7.8369536 -2.8838081 -6.5649467 -10.180023 -12.64525 18.979118 20.862059 21.089941 8.569864 -8.114244 -6.8569126 12.939632 -3.1685622 -1.6279247 -13.854776 1.94751 16.884436 -0.9245085 2.4885035 -5.0776114 -6.4052153 1.2262009 -0.6685263 9.452845 13.285077 -3.0334542 -13.436427 9.484295 -10.405166 -6.30315 -14.631553 7.644395 -2.4094894 6.84747 -4.6065726 -11.094855 8.14305 7.993587 -25.010298 5.1051774 -7.1082196 -16.787907 8.948776 2.6686473 0.38953367 1.9235564 -3.2147982 30.699545 19.175814 -5.190457 -5.3045483 -7.8200855 15.429971 -18.107927 18.71424 3.5017548 3.6127694 12.447702 9.826701 -9.642377 -8.249101 3.7970545 10.428619 -0.26358718 9.576923 -9.142485 12.550767 15.252483 -13.214346 1.9191273 7.3377 2.100859 23.668966 -10.820148 -18.18692 13.556682 -2.584389 -7.028365 10.239385 -15.834987 -9.465157 -4.2800913 2.9208472 -5.613673 0.62562984 1.534879 10.066679 -2.907855 -0.13753912 6.2868485 -12.350548 0.7864578 9.710214 -3.7607124 13.481398 8.187614 -12.443757 -3.756312 11.678816 11.510121 6.41726 0.96797425 -0.6777376 2.9647796 15.87091 11.649033 -8.040959 -1.9598546 6.618898 12.264697 -15.768483 -6.786235 2.9112504 6.561157 -15.019993 10.7735 -0.021504521 1.0145222 19.547638 14.390351 6.6189094 1.8860625 -2.1684713 -4.053606 15.403949 -1.3506204 1.6729519 -0.56876516 1.5003998 -20.40194 10.562839 13.809645 1.4666896 6.4581294 3.3551354 -7.5177164 14.715885 7.93881 -11.299312 12.573632 1.4586973 1.0007902 12.897112 -6.044684 2.2561438 -5.6653404 -6.5313435 -2.3580394 1.7158138 -8.18586 -18.2828 -0.95295215 -7.39 -8.71557 6.2497244 0.1263662 11.597086 3.6028802 3.5876355 21.995989 4.3459735 -0.678004 -0.17868266 -5.6512485 2.4298344 -3.2518017 -8.623186 -12.999971 0.34571055 -11.492067 -11.674778 -0.44168597 -5.8823256 7.748696 16.133469 1.0498041 -10.939151 4.717203 4.3210444 16.406141 10.724585 -1.6453638 -12.61367 -5.5699 5.6792674 -2.737079 -1.8733519 -15.08811 7.3680606 -10.662857 -4.113404 8.073918 -8.366786 -2.3734293 6.0037985 9.508232 7.073223 7.652655 6.0537124 -9.469712 3.2862473 29.255138 15.388876 1.4903277 6.742372 12.7533 6.919482 -7.8776917 -19.91461 -4.177739 -11.366883 10.019246 22.16244 -7.1009135 7.3024845 0.72478616 20.116697 10.26203 21.604403 0.7051295 17.633472 -2.78475 0.64915997 -8.671377 -3.245682 6.473774 17.017296 7.165608	Tetrasulfocyanine is an organic sodium salt which is the trisodium salt of tetrasulfocyanine acid. It is an in vivo near-IR fluorescent probe for tumour imaging. It has a role as a fluorescent probe. It contains a tetrasulfocyanine(3-).
72551575	2.8783753 8.66163 0.3104873 -5.586796 -3.6133866 -6.0761814 -6.2004085 0.6043596 -9.852379 6.804393 12.467727 -6.2310066 4.481944 3.0921123 2.4150836 -2.7931886 5.6013083 5.35448 -12.30714 3.542033 -0.5412754 -1.5898517 0.3287663 -8.5379715 -5.9967046 4.872584 2.5486808 11.92694 -4.7465596 -5.72162 0.13083996 -5.578131 -3.9785705 4.7790937 14.138125 8.332934 0.35708642 7.8942437 -0.7883141 5.444384 2.3514 -8.564234 -2.2979465 -1.4236207 -8.649981 3.0331185 0.24522418 1.7314506 -3.4310875 4.319909 8.620692 6.009217 7.149867 6.2882466 2.1778529 -4.813798 -1.587423 1.8554395 1.1447152 -5.0746765 0.6781942 -10.00489 -0.5874049 12.244956 1.4969887 1.073808 3.2274587 0.70016956 4.284364 -10.97642 5.3109794 -0.40308994 -4.356496 0.71649647 -1.2595234 3.4725752 -4.093713 8.652465 4.8309555 3.6520662 -3.7156045 0.68773305 3.232192 11.394263 2.4289644 -2.0928674 -2.7858372 -0.7886618 10.344558 -8.71063 1.2799798 1.5649002 8.042035 -2.6703408 -2.2015276 0.031129807 -1.5206807 1.132613 -0.13814908 3.3213956 4.3057437 -0.071981505 -5.5388813 -2.2661717 -6.824626 5.3119426 -2.5543976 1.9242288 4.434508 6.4141116 -4.878839 -0.24656665 -11.601498 -5.499681 -1.5528541 2.1130285 -8.7084875 8.509999 5.8841033 9.484555 13.113491 0.6443372 4.3107452 1.6787655 9.474357 -18.006317 9.408764 13.6728115 -6.7185106 9.556024 9.438459 -7.381341 -4.515241 1.0975902 7.897461 -5.1841 2.7137163 -0.27419835 11.688219 4.0295095 -2.2139652 0.12531132 3.4951735 4.8605437 8.24344 -15.569646 -4.345493 9.2170725 -7.364116 -1.5044578 -1.4445962 -3.2716465 -11.082517 2.8913126 -1.6989859 1.0624323 -0.82869375 8.498196 13.408707 -3.804859 -10.098643 6.593824 0.19546552 -4.943409 8.614148 1.4783685 2.7806008 9.593559 -2.562643 4.901572 -1.2413362 7.3078947 -0.3061524 3.3027966 -0.5857088 2.6237483 11.608821 2.9784107 -6.645643 -4.551326 0.31474063 2.0475545 -5.627513 0.29232234 7.669568 2.4641786 -4.5275683 -2.0713377 4.4339633 7.1012588 3.032718 10.095307 1.7457583 -3.1212704 3.4988778 6.232484 7.4843574 3.8854449 6.297717 2.3139853 0.6307107 3.1470525 2.0859108 -0.51995134 3.9827309 -4.74935 1.1180495 -5.814059 3.9802885 -3.3647053 -2.2245955 3.0028968 6.9462337 -9.12791 4.6254334 -3.846041 1.9568745 -7.4559565 5.918149 -4.319412 -3.9447432 9.599945 -5.8416443 3.672446 -15.560727 5.527606 -8.511928 -0.791687 -4.9537873 6.035687 5.9388494 2.0255585 -0.6590443 -5.2886853 3.8076475 -0.8869298 9.26841 -3.1109965 -9.026052 -7.4578996 -3.427946 -0.96318626 1.5373049 -2.2235696 0.20079648 4.6051435 -3.8085973 0.36069474 -4.7731314 11.916379 9.760683 2.127914 -1.516965 2.7148507 4.5484037 -6.1031337 10.435687 -1.650098 -8.990909 -5.11374 5.115971 -4.618679 -4.4053326 -3.588174 1.249034 2.9220278 8.772247 -3.9716775 8.182608 -3.0509543 -4.9284086 -1.5290763 -0.9256345 2.7088056 -1.5925542 13.041166 -0.24542648 2.849627 6.8975544 -5.205545 -7.926235 7.701566 -2.9488556 3.2938008 7.3926077 7.9772797 0.12601267 -4.433654 7.3209534 7.4936814 4.4298887 0.9046719 5.5572906 -2.4094064 3.1761012 -1.3918633 1.701416 0.8232026 0.9657681 1.1305234	19-HEPE is a HEPE obtained by hydroxylation at position 19 of all-cis-5,8,11,14,17-icosapentaenoic acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 19-HEPE(1-).
10766159	7.5544677 5.4161925 -1.574747 -2.4937434 -6.951041 -3.1457136 -5.483963 -2.1416693 2.9018602 10.9034395 12.739292 -10.393682 -3.0939236 15.000316 5.7393794 -1.0307292 17.861074 -2.9214272 -10.57848 5.1100698 -3.5550127 -15.360741 -8.668982 2.813256 -9.215769 3.3033886 -1.652745 17.537657 -0.97090876 -10.50811 2.7846596 2.3918202 -2.4851327 7.7316403 12.607298 0.29353362 -1.791454 6.8321486 -5.340505 -0.18308908 -8.039637 5.969552 20.352604 -8.252986 -3.220299 -1.1532408 1.5146528 -1.8731915 -4.03035 4.054653 8.363454 -8.009772 5.02057 1.5506381 0.9145344 14.2543955 -0.5358796 10.495938 -1.4499303 -1.2289993 11.476874 -10.28013 -4.7068086 16.8027 -6.082653 -4.688907 3.4922764 6.070382 1.419671 -4.714942 -7.4417386 0.3474453 -11.14162 -3.2985795 6.822059 -5.394421 3.2406118 13.712513 5.123143 7.052321 -2.9118714 -2.6043067 -2.2300594 10.595444 3.9754367 -7.1448364 2.8982413 -6.7692623 13.454414 -3.369945 6.9524193 -2.97172 -5.939349 2.805022 -0.0104692355 8.684412 -1.201107 5.029011 -10.161875 -3.9913323 1.5382526 -15.168975 -6.980658 2.108366 6.3812003 7.892664 -8.204212 -12.810766 -5.006027 11.257323 -9.872434 7.5076365 3.1779606 -2.6327884 9.858897 -6.015029 0.63010836 -4.1295505 5.762083 11.497141 3.3296611 5.551386 -4.757453 -2.8462899 12.746561 -13.757574 11.602343 2.8391728 -3.303912 10.231455 0.32377076 2.59264 -13.2437315 1.49585 11.220987 7.1255546 3.54003 4.584763 13.501017 9.552301 -8.817771 0.12505418 1.7709895 5.3791485 1.682863 -10.206069 -11.159383 5.0578675 -3.5167003 -1.213491 -7.684262 -4.427028 -9.370025 4.058134 7.1214805 -1.7551501 4.7786846 6.286254 9.518656 -5.4136343 -3.3231425 2.7057781 -7.255536 -3.9506223 -15.032717 1.5939941 12.866201 3.2482543 -8.174476 -5.1145744 3.0702052 8.716588 0.10816406 1.3411552 -3.191163 -4.558937 -1.4510376 8.228041 -3.9775443 3.2048223 -5.6566463 5.2434645 -11.079151 -0.6613228 7.890221 1.0861462 -11.349773 5.0278444 1.7743437 1.8502233 11.601664 6.1117086 5.407176 -10.236424 6.2496767 -0.075449586 12.085863 -2.1072092 3.0125852 3.586125 2.7538936 3.9432535 5.7384243 11.041484 3.973314 5.4585495 9.635174 -2.1396632 4.60266 7.3618712 -0.101271704 0.86956435 -8.376261 -9.464209 6.1576376 -0.041806966 -0.6621569 -3.4005835 3.2886465 4.475499 7.7767034 -7.2666755 -8.01289 -1.9957894 -0.5330479 -11.716394 -1.9207778 2.891771 2.7525227 8.82208 -0.072126344 4.2421765 4.424353 -7.074966 2.427424 4.9208775 4.479483 -0.9686268 -5.443632 -15.84176 -6.384629 1.063004 -9.023705 4.0106745 -10.335734 -4.7128158 -1.2419193 9.033598 -6.81906 -7.5774803 1.6314288 2.8620439 -3.2075958 0.8936869 1.1098785 11.072967 6.648444 -3.9114518 4.133935 -2.3498654 -11.002374 1.7159461 -8.324557 1.529669 -5.9401903 -7.0824785 3.6164389 -1.8855491 5.930999 -4.5977855 1.4473858 -0.69702893 -5.1231737 14.81148 8.901198 -1.2556784 -3.3692722 4.8680215 -4.027707 -7.85533 -14.406068 -4.299309 -0.42876515 1.5351079 -0.5069237 -6.144162 -14.606713 1.6473957 12.396882 5.56959 7.4025164 -2.61006 17.00772 5.337579 -6.8270516 -16.420774 1.8846812 -4.3185363 3.188783 8.935169	3alpha-hydroxyolean-11,13(18)-dien-28-oic acid is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by an alpha-hydroxy group at position 3 and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a metabolite and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
107786	-0.61873555 3.155336 -1.2211461 -2.6091788 -0.6865978 -4.781939 -3.462599 1.8088868 -3.463341 1.4941747 2.5569987 -3.276967 0.45295578 0.8345958 0.70437884 -1.988764 0.14741297 -0.4119777 -4.4233775 2.2241192 -2.9882216 -0.7800841 -0.357048 -2.8000176 -0.044952027 -0.866833 -0.5199833 3.124194 -0.9124571 -3.5092406 -0.7431578 -1.6572666 0.3914814 1.4720805 0.5447485 2.117259 1.5318536 0.9210424 -0.40034837 1.878081 -1.7795156 1.4572287 0.5574312 -2.156051 -2.8569202 -1.5159974 2.649625 -1.2067193 -1.4739447 1.4471803 4.313717 0.6208363 0.7741535 0.9488109 -0.9208647 -0.79197663 -0.37235296 -3.1291666 -2.4487247 -0.57603776 -0.16868743 -1.3253313 1.4702109 2.2245088 -1.8868512 2.6186779 0.5021695 0.88188684 -1.2458062 1.9141426 -0.46183756 3.0545402 -3.080651 0.21726343 -1.7844824 -0.7126181 -1.9536241 1.6567036 1.454714 4.7581725 0.14156562 -0.8689781 0.22634932 1.239203 -0.7106267 -2.2384744 1.3792398 -1.2897422 3.5069923 0.4409868 -1.3279955 -3.1446118 -0.9003478 1.9050491 0.016772587 1.4863101 -0.3070043 0.18316361 -4.1513257 -0.34744868 -0.8089427 -0.8323761 -1.3163221 -1.4425673 0.9214544 -0.5628496 -0.12415376 -1.8735137 -0.26338986 -0.03421232 -0.18661322 -3.5369189 -3.5334418 -0.49327353 2.3794723 -1.5402865 3.0325928 1.7898436 0.12567681 2.7220006 -0.111904204 -0.92965394 -2.139804 0.23599719 2.8207066 -2.7315128 2.6314614 3.2508595 0.9534971 -0.6116858 4.8549867 0.3452386 -3.7943044 1.654237 1.7799709 0.72666484 -2.7867422 -2.1746883 1.0446203 1.1899415 -1.1225942 -0.33725333 -0.47576478 1.8425839 5.266149 -4.3206677 -0.52659774 0.7845795 -2.9298453 0.7983566 4.1177306 -3.358245 -5.85676 1.8806952 0.060890302 -0.37915182 1.2263072 -0.021425307 0.60103846 -3.8994284 -0.7014431 -0.61000264 -1.009381 -2.367567 1.4800005 -1.786768 5.5283446 2.1373427 -1.9770596 -2.232576 -1.5308083 -0.12196937 2.4946516 0.9068496 1.219279 -2.8825877 3.3187943 1.064666 -4.4284925 -3.37759 4.73433 -0.14686768 -2.8888671 -0.36478543 2.4597957 1.4227684 -4.3282027 1.9715903 -0.39861435 1.3422749 4.013333 -0.22506064 -0.18267505 -2.598044 -2.67507 -1.5279131 3.0276642 1.015716 -0.14155518 -0.30156165 -0.8640298 -4.610403 0.97844505 2.1839519 0.40228674 0.18136235 1.9350774 -0.50476706 3.632046 1.7472515 0.23870581 2.5785313 0.19824164 0.8144138 1.9091656 1.2129662 -2.118289 1.7292286 0.6637368 -1.0458722 0.9873706 -2.8441136 -3.211618 -1.3464601 -5.1574745 1.3532411 1.6072652 -0.33610597 -0.8565009 0.5408263 1.5090256 5.0830526 -0.5260017 -1.422745 0.27106816 0.45419788 -0.91024363 -0.4522899 0.7053002 -1.0557283 -0.37565082 -0.6050216 -0.7809302 0.28478757 -0.90388423 -1.9661899 0.67915183 -0.023071242 -3.232417 0.9976865 1.7082593 3.236546 1.5530916 -0.54883885 -2.170406 0.84209424 1.8005016 -1.2918006 1.1289103 -1.578842 -0.9552551 -1.1984243 -2.4065876 0.9348372 -1.2757492 -0.33167773 -0.5287922 1.3652045 0.9556812 1.3068666 0.452985 -1.7730455 1.0284078 3.5403385 4.6589727 -2.6802938 1.6305752 2.8139215 -0.67462933 -0.66736186 -3.9515452 -2.8777313 -2.2233286 3.2639067 2.0734282 -1.1653223 2.0338967 0.28666073 1.7456336 -0.94498205 2.8249316 1.1568601 2.5111268 -2.4925556 -0.21293667 -3.3028748 0.38036853 0.7909063 0.40378928 2.6827803	2-aminopropiophenone is propiophenone substituted at the beta-carbon by an amino group. It is a primary amino compound and an aromatic ketone. It derives from a propiophenone.
99647615	7.9739647 16.063889 4.7958055 -13.019102 2.3898053 -12.372225 -7.004848 11.980623 -8.538292 9.504451 14.740595 -13.37301 4.242586 -4.5448246 -1.9472294 -7.7294436 1.8786086 12.53313 -22.39991 1.4983226 -10.214645 -7.302362 -0.7357087 -23.699907 -9.349939 12.151289 1.5116353 19.493202 -12.78996 -12.831258 1.5288132 -9.595019 -5.07634 12.382276 18.315523 12.310406 -6.5907955 26.585608 -4.6992145 10.839321 -4.122139 -13.776258 -4.035919 -8.324079 -20.35491 2.0090098 -3.0069056 7.3566966 -2.4223394 12.119694 17.005533 8.430162 13.080043 11.493536 10.850626 -14.727243 2.2372844 -1.0915871 -1.5774051 -9.039514 -1.8965204 -22.385254 4.081791 27.177402 9.923801 1.1523104 2.3881595 -5.201035 11.580975 -3.8042936 1.606162 -0.77335274 -12.814589 11.778631 -4.8591332 3.62629 -7.1474743 15.039651 5.7826643 5.823471 -13.073966 -2.5832052 2.3236666 14.156442 3.0906224 -1.7835152 8.722157 8.782741 26.920206 -14.556683 3.9011931 9.983969 13.501535 -3.3799741 -1.0766472 -0.8253443 6.315749 -2.0906663 12.5412035 12.517668 12.551584 8.8307 -11.7406 -3.4565926 -17.591408 8.034034 2.2212167 1.1025063 7.2255554 18.639807 -9.544566 6.073756 -19.847515 -3.7541761 3.204861 1.1700046 -8.6482525 8.398597 13.346431 17.25381 24.65244 6.1845393 -12.495961 -1.1132529 11.079116 -32.513634 17.700926 25.009636 -0.6509514 17.63299 22.893265 -12.492407 -10.161603 10.217706 18.70488 -6.092146 7.7861724 6.2891803 28.490736 3.6105838 -12.769625 0.36678275 -0.93702173 10.196463 24.427086 -33.276905 -7.762808 23.927696 -19.636827 2.9219532 6.55961 0.49956304 -18.494802 5.588453 -9.137188 8.484288 13.056405 24.409681 32.531742 -4.7690983 -23.961206 5.748938 -12.758194 -14.370556 17.11681 0.38666224 15.531752 18.336353 -12.737313 14.826911 10.411247 19.15858 -0.7503779 1.3971462 -5.923714 -1.0387368 30.180317 11.016161 -20.36744 -22.61414 1.3858297 3.2808836 -11.074753 2.6475296 15.44338 9.377038 -2.8350463 1.2406996 10.425213 15.754592 3.8105316 27.671438 -3.2155697 -2.335496 0.9889914 4.341526 6.183011 12.46647 7.3494077 3.8236125 -13.987284 -1.4561856 8.160056 8.086239 5.7949615 -12.36938 0.89301866 -1.1199318 2.2494943 3.5384133 -7.395206 -0.71560836 9.937012 -17.98493 -0.15915246 -1.8827014 -10.389847 -4.3898597 21.961407 -7.5800943 -7.947363 13.3410015 -10.755343 11.5468235 -37.77519 3.6378164 -12.221782 2.6537127 -11.410985 12.995505 4.1988206 6.806632 -8.965597 -11.710394 3.264561 0.15579128 25.392635 -2.1364474 -12.269939 -3.916901 -1.4595267 -3.8518867 7.3742347 -7.422957 9.503402 6.8600683 1.0422614 -4.2589364 -6.148675 18.298384 13.588459 -0.5422416 -1.1427699 2.7472787 3.673773 -6.734646 13.855549 -17.339468 -13.463203 -6.8486767 5.631363 -12.063666 -1.8726776 -10.019912 12.734567 -0.5867727 3.2406714 -11.520549 15.702808 -9.066261 -8.630133 -5.430402 2.5205133 1.4850136 6.0006356 27.416275 -8.10765 -11.76577 15.43214 -6.444928 -8.810743 -0.30863166 -8.217023 -3.2703185 19.355333 7.4010897 4.0105915 -5.7359486 14.306873 11.160447 16.2825 3.0279486 15.10342 -3.6169927 9.328027 -12.880721 6.939682 0.8842815 7.8056507 11.071636	(S,S)-bis-(3-oleoylglycero)-1-phosphate is a 2,2'-lysobisphosphatidic acid in which both acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a (S,S)-bis-(3-oleoylglycero)-1-phosphate(1-).
602779	-1.9958762 2.6071768 -0.6704923 -2.2158005 -2.1271756 -6.279546 -4.0463066 -0.9122372 -0.27937624 1.3929949 5.5428586 -4.1452584 1.3321013 5.676324 3.1627033 -0.91831994 2.8518987 -0.09841497 -7.3914146 4.1066446 -0.096081674 -1.9410791 1.2394754 -3.9553223 -1.4803509 -2.6590245 -1.1684984 6.605891 -0.8828024 -2.9917912 1.3533893 -2.0386612 1.725015 3.7141302 0.6710938 3.2778401 -0.2769891 2.9212167 2.044463 0.04821033 -0.5905695 4.8865376 -0.83892024 -5.008978 1.3834845 -4.467965 3.302153 -2.5001383 1.1175647 3.3974507 5.3445644 -1.9836767 2.264135 3.1786804 1.7196177 -0.10670367 -1.7514867 -3.2486157 -2.6637278 -1.0536084 -1.7656462 -1.0664262 -1.8547891 3.5142608 -1.4711757 -0.24638784 1.6113445 -0.9457612 1.6475725 2.2119837 0.97689867 1.9349076 -2.2470365 2.1318765 -1.8439493 -1.4890957 -7.144853 4.9621825 4.1014957 5.4332213 -1.6645011 -3.861834 -0.95292336 1.04263 1.5756078 -2.300286 -2.0604582 -2.0122836 6.268338 -0.9922877 -2.5659282 -1.6743119 0.9826116 2.4941428 1.6844712 1.0238564 3.1573358 -0.4602933 -0.6820671 -2.089419 0.0036404356 -4.270752 -3.7701504 -2.8950586 0.31778133 1.7807773 -0.5330231 -7.324073 1.21399 3.0222511 -1.3886375 -2.6324427 -4.3947124 -0.23402388 4.5267677 -0.93100876 2.4086258 2.2040246 0.39740527 1.6614349 1.8672774 -0.74708754 -0.7243626 -1.0550252 4.1973634 -6.645021 5.2161894 3.4655101 -1.2433683 2.781338 2.795745 0.91923183 -6.936337 3.5431676 4.3317857 3.1474762 -1.3709106 -0.21952039 4.0878158 5.3551435 -3.26247 -1.2677411 -3.3421192 0.62392837 6.071898 -6.8195753 -1.4500384 1.4679055 -3.3404634 2.2787902 3.2682154 -0.8983917 -7.536616 2.4108336 0.33175087 2.2309074 3.2843027 0.32986343 3.812575 -4.5756307 -5.3771753 -0.245331 -1.4034383 -2.5160792 4.019962 -2.892819 6.612204 5.720611 -5.694544 -0.61999774 2.8480937 2.978205 2.7592525 1.7879659 1.7056925 -1.791107 4.1438684 4.472034 -3.6473825 -1.78321 3.5092504 -0.28929222 -4.2111835 -0.5669672 1.6908906 -0.9580513 -5.852968 2.917979 -0.06578753 1.5702413 2.3689563 -0.6024496 2.1888752 -1.2542851 -1.8065383 -1.0035081 4.3487916 -0.6001344 0.533265 0.010943145 -1.0268439 -2.5654974 1.545117 3.617507 0.3130426 0.75954044 0.7475945 1.6512048 3.3681896 3.6609662 -1.8923155 2.0179486 0.33521664 -1.8587116 2.7910647 1.7158059 -2.0342078 2.3103325 2.131184 0.2794398 2.7714078 -2.1242566 -4.7655883 0.74069655 -4.283462 -0.043677412 3.7716107 0.64986855 0.0047916733 -1.2106764 3.0002038 6.5395555 -1.4385123 -2.9661298 -0.52388823 2.3914754 -0.73709184 -0.009397149 -1.7085568 -0.5567691 0.48023307 0.32521337 -0.67451054 -0.15661283 -1.4134414 -2.2555373 2.633095 0.8894102 -2.6449957 0.8478143 0.621918 2.6033297 2.6358643 -1.2895374 -2.3567731 0.20463374 -0.13599491 -1.9359207 1.1535568 -2.628453 -0.86654186 -2.8841841 -2.554228 1.1025552 -3.3065925 0.36871347 -2.7762122 1.194094 0.6829423 1.1698494 0.5520383 -3.315553 2.0815682 5.9904566 5.3695292 -3.394084 1.1647433 1.6795509 1.1846685 0.23878717 -7.292641 -3.1629126 -4.4671597 3.5495415 3.1495602 -1.983077 4.6552124 -1.1424253 3.1301043 -1.2315995 3.2465532 1.5665945 5.5032954 -3.291266 1.3196341 -3.7579658 -0.52121204 -1.026854 1.6747347 5.368424	Methyl 4-acetoxy-3-methoxybenzoate is a benzoate ester that is methyl benzoate substituted by an acetoxy group at position 4 and a methoxy group at position 3 respectively. It is a benzoate ester, a monomethoxybenzene and a member of phenyl acetates. It derives from a methyl vanillate.
146672862	-7.7187376 19.73045 10.111861 -4.1019955 -2.4914477 -51.08257 5.0706983 -1.4227698 27.926676 11.720101 2.0834692 -12.864496 -22.430782 12.449142 11.0903635 -4.796434 14.219474 -21.560905 -59.22529 29.842348 -15.525567 -42.277485 -29.760202 -14.610792 -20.594147 6.6896634 10.173291 17.500961 3.2308831 -18.211208 7.3900933 -9.137891 5.9720197 24.25817 40.982567 3.6483781 -13.57886 27.126013 4.437347 1.5771685 -27.812492 12.909875 -1.066972 1.491824 -9.779494 -0.10094938 -2.5120854 19.336557 -6.967519 52.019264 21.247072 -7.4189835 25.459436 7.183865 36.906464 2.1191604 -7.1513214 28.79477 -8.900388 -7.2119417 14.594984 -20.128222 5.412674 18.890043 -17.875029 -0.55288935 15.624498 9.146597 -1.0345471 -17.642292 2.3943777 12.495452 -29.500557 9.038818 -0.6832285 -14.913056 -41.994553 27.575216 0.17734504 8.089075 -26.569212 -20.35461 -13.500851 9.015633 16.330294 -9.59637 22.364105 8.366232 23.498817 -6.434394 -2.5976799 -1.2518394 -0.91839576 12.336887 -5.2007537 -5.9565873 22.635164 5.6876245 -3.767677 -10.189231 26.122921 -2.98156 -36.107483 -4.94385 21.834524 7.807257 -7.4978485 4.808298 3.502665 16.23937 -19.171604 12.466943 6.333665 -4.638472 38.070225 -24.31274 -11.870512 15.720894 26.585897 21.005217 20.798937 9.451208 -29.529705 -9.670116 19.695782 -47.026596 40.58284 24.904167 -30.460562 21.769907 0.66612756 15.019271 -37.129284 42.67954 55.005398 8.038191 10.363077 -7.830883 46.618866 34.099335 -19.779707 -1.7731214 8.193785 14.044673 55.79625 -25.909012 -19.532463 42.084465 -30.010452 4.5516634 17.794813 12.463877 -27.88396 11.298543 4.16185 13.700889 47.804012 27.530321 50.773087 -12.149966 -47.53822 -0.26745915 -24.125935 -2.613984 13.171137 -8.005892 70.366455 19.007614 -30.317074 1.5493722 19.574865 28.21346 23.290943 -6.792999 -9.658092 1.6904514 40.797466 37.67349 -10.537678 -7.071376 -25.494108 3.2022533 -27.334013 4.869518 4.786288 -6.037296 5.311053 -17.539446 11.447565 -0.9116589 20.11845 14.984962 8.507207 13.5665045 3.6967568 19.361633 9.375571 4.2086287 7.2173047 4.9656835 0.24478725 -2.000028 14.584068 33.800217 13.998334 -3.4425077 -1.7123983 -0.49898046 0.17803702 19.634382 8.529706 -6.4490066 -18.120052 -8.29775 -9.820486 21.741425 -8.613795 -1.57732 15.355181 -13.045118 -3.7346764 1.3467683 -4.9134436 26.783533 -15.722988 -22.279705 -24.177282 12.726588 7.1594667 16.092558 1.0083185 7.4059267 4.2301183 1.9420305 -2.5008867 2.105376 25.296158 -0.72007793 -37.49822 -19.29736 -5.229401 -1.6319559 -1.7463338 -7.264141 22.20753 3.389489 2.1011577 -16.742151 -9.05716 -3.784918 12.342873 9.27503 -15.078724 15.605047 14.299982 19.065601 2.4693239 -35.35082 -14.952459 9.128221 -16.647114 -18.10527 6.252543 -3.0064847 5.247574 -9.949868 18.592838 14.461784 27.658525 -9.186099 3.7394328 3.0237591 0.980242 3.986257 39.252678 36.067318 -6.2102985 -17.19925 17.080591 16.544254 -1.1672451 -3.709443 7.2158475 1.7962086 25.956266 -22.612114 -15.298282 -7.23189 30.818314 7.260006 17.727278 -19.889908 47.493362 -7.0582476 8.7426405 -42.946583 -8.102594 -10.07322 23.269344 12.770483	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc is a branched amino hexasaccharide consisting of a D-glucose residue which carries an N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl unit linked (1->6) and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl unit linked (1->4).
11317883	1.052745 7.1851916 0.44106188 -4.9191475 -9.055507 -8.699614 -3.5689726 -2.0936317 3.9953933 6.6941237 9.617552 -5.2293363 -1.2454586 9.643479 4.137219 -1.5578525 12.634878 -2.6473598 -17.442722 6.095606 -3.0893111 -15.0597925 -8.581518 2.0988572 -8.97217 -1.545227 -1.9016383 11.443873 -1.6474365 -10.048715 0.75813407 -3.7770882 -1.8628672 7.8013306 12.634072 1.3251655 -2.2639747 9.403071 -4.4428034 -0.9153644 -6.099528 6.200048 9.704257 -8.270869 -2.4697433 -2.7778323 1.1280112 1.3329273 -2.7295592 4.5368795 8.4366 -7.4538403 4.197044 -0.057559285 2.5266101 10.885415 -7.158763 7.759526 -4.006736 -0.8125956 8.324763 -6.343277 -2.8419738 19.812334 -7.177345 -1.8297572 4.761257 6.204098 0.06875199 -2.889442 -8.520749 4.247205 -11.783891 0.04304275 4.324555 0.19815916 -4.886179 12.254028 3.9924128 10.85478 -2.2938888 -0.29126456 -0.18513373 11.821261 -0.30333272 -9.414762 4.819636 -4.722318 13.627253 -4.7984233 2.3904946 -1.995221 -5.129005 1.4872262 -3.1347141 8.65662 0.6471007 5.4116316 -8.021498 -1.6399263 2.8959415 -9.826019 -8.922379 -0.03647594 10.8433485 3.2487097 -1.2759881 -10.557537 -6.1318083 8.842994 -4.9929676 2.162595 1.9837062 -4.3341093 14.095803 -4.898012 0.858296 -0.49039 3.4741063 9.176553 -1.2214441 3.1021996 -7.3482337 1.8780428 8.817718 -13.737103 10.483608 5.5921474 -2.5751925 8.295021 0.7046561 0.48365304 -14.422866 5.56194 15.546474 5.1340847 2.1706982 -0.8422632 13.947987 10.411051 -4.1655803 -0.8076699 -3.2310843 0.62694544 4.919549 -10.46872 -10.919648 5.6350465 -6.0521207 -1.8605328 -2.0171301 0.45034984 -13.625662 4.5297894 2.6580513 1.2911271 6.083352 4.3996983 6.725339 -8.938989 -4.3905377 1.5519099 -5.3579426 -3.2987843 -6.78281 -1.6726114 19.741194 6.028932 -11.77085 -3.9259222 1.2037004 9.292959 2.4962003 -1.0403233 -3.7903495 -2.4800344 3.198129 8.071488 -4.3431907 0.41466084 -5.7911663 -0.49226797 -12.995172 0.5928296 5.192629 -1.6160659 -11.191729 7.138954 0.035612553 1.037886 11.355715 5.5361385 0.5979917 -6.6402316 7.3491793 -0.51621747 13.584715 -1.075669 2.5061052 3.8552754 3.3916595 0.63231957 5.209319 10.633519 4.7998843 3.364441 8.023974 -0.45934677 7.338392 8.217252 2.245832 -0.9183248 -4.9153876 -9.289339 6.2296586 1.1136514 0.091193385 2.7029746 2.1913397 5.8549786 4.5551805 -7.6059437 -2.7341375 -0.5356549 -5.7252526 -6.248457 -2.2554538 1.6846112 3.963826 5.159205 3.222507 4.0903187 1.9184127 -0.9886294 -0.22916785 0.2927662 -0.0828654 0.92024285 -6.7781487 -9.529626 -1.673061 -0.42428735 -7.546232 3.1825025 -3.8996716 -5.54201 -4.164979 2.8096974 -5.783916 -5.7091923 5.091644 1.3271018 -2.0014567 3.868648 -1.2056088 6.246733 1.6661683 -3.5310926 4.5921283 2.9721498 -9.575964 -0.76147044 -6.5256734 1.4633572 -4.6354995 -4.519622 2.7014925 -0.84752357 5.546913 -4.3745933 3.8252997 -6.2403235 -4.8257685 12.958771 9.504274 -1.7220321 0.8121571 7.044142 -4.2143207 -5.2831764 -12.910983 -5.368327 -5.301809 7.4774528 2.5997224 -7.1224146 -10.317673 0.9355483 11.4093485 5.364641 7.3899183 -5.2504196 18.867569 -0.72296494 -6.103791 -14.152772 1.6252147 -3.0041492 6.8507614 8.067979	Ryanodine is an insecticide alkaloid isolated from South American plant Ryania speciosa. It has a role as a ryanodine receptor modulator and a phytogenic insecticide. It is an alkaloid and a cyclic hemiketal.
121596211	1.0110046 2.6705687 4.471796 -7.9681454 0.6889869 -9.91466 -0.6014997 3.900607 -4.4962697 3.819886 7.173962 -4.987211 1.6853051 -6.3314786 -2.1152298 -6.4680324 -4.220664 0.25638634 -5.3554273 4.3616157 -10.097786 -6.592738 -7.943923 -10.536448 -0.95379215 7.0372796 7.177496 4.244903 -3.475417 -7.1876364 -3.5984788 -7.66317 -0.48117122 8.148193 3.3506627 4.6841 -1.0254534 7.7427754 2.6660562 10.7696705 -4.0288343 -6.867983 0.54541314 3.2593179 -8.197835 1.7637817 2.1696372 0.2963504 -4.93557 5.312106 9.520465 1.6882677 4.5578694 6.2432313 5.5385265 -2.0067601 6.8520646 -0.16488174 -1.9664111 -1.4511108 -0.42717397 -4.0894265 3.5523162 4.2597585 -4.888607 2.5886776 3.0428913 -0.38899034 0.13264237 0.32586396 2.9029725 5.0050497 -5.3324375 -1.1369611 -5.853419 0.43305844 -5.619631 -3.1507373 -1.692959 5.0650783 -7.0914125 -5.514444 -2.4158359 4.239678 4.5252647 -4.31267 -0.8449979 6.799992 -0.78395 3.2522635 -1.6001459 4.1186323 -1.1460795 4.858706 -4.370165 0.017640308 1.2554575 -2.179905 -2.892696 0.92267144 3.1708136 3.687869 -3.8067524 -2.9749258 -2.1664 -2.6328826 -1.667331 -1.9526222 -0.8377322 5.629046 -5.150957 -4.6473775 -5.832926 2.218862 1.9385117 -1.3926685 1.4032226 0.46377066 3.2355003 4.392032 6.3938 -2.0955553 -4.845724 -2.7223983 1.8928727 -7.409912 9.2088585 6.652518 -0.8141455 2.139593 8.707294 -0.3035372 -4.089566 5.12645 4.2237005 -1.1841756 -0.40229553 -1.2871282 11.84398 0.9286733 -0.67367953 -2.4144902 4.8291764 9.701479 9.53554 -7.2127795 1.2912066 6.749372 -4.212261 1.3064904 1.9238309 2.3760881 -4.657245 -0.42289877 0.5277288 -0.38894665 5.5238857 4.42626 4.4614253 -2.2773316 -10.452114 2.6982954 -2.1171436 -6.872387 2.921069 -10.116117 7.5448036 3.7267988 -6.875501 3.4226327 -3.6800797 2.71641 1.7305392 -1.240703 1.9127939 -2.8314888 10.811772 5.514385 -4.6886044 -10.548568 8.127794 1.0094888 -3.674034 2.666559 4.0047264 2.2409394 -5.0209613 -0.2289941 4.561445 6.2300777 7.3450775 9.022484 -0.4536065 -3.947297 -8.740942 2.2028072 1.0172807 3.0932093 3.923336 -2.3428771 -7.7681465 -2.9646287 2.3648667 6.080876 -2.556176 -1.784507 3.9844215 2.364025 4.1343203 3.735184 -1.0454714 0.4686345 -0.13641535 -1.7571981 3.585864 2.105313 -8.384034 -2.4624338 2.528094 2.1364923 1.4936486 7.0812883 -2.9176328 3.8838005 -9.047248 -0.3966923 -1.1939585 1.1067151 -7.4610777 5.0426826 -1.9908636 4.2382917 -7.376824 -4.719509 5.5598006 1.2435869 6.2672286 -1.5637397 0.54172087 2.2034538 7.5128837 1.3924724 -1.3702432 -3.8138459 2.3222797 -4.646537 -0.43157408 0.34176272 -7.271859 3.9602666 9.415186 3.402417 -0.07121938 3.5009668 -3.3875718 0.25296944 8.010937 -7.3787394 3.173189 -2.0973866 4.1156263 -6.662759 0.108746156 -2.1864648 2.5993419 2.4673645 6.7765894 3.9202733 11.437695 -2.3211532 -3.196076 1.8421435 7.5372086 7.684038 8.633286 -2.5454078 1.1392138 0.3044392 -4.41622 -3.2359514 -3.9271457 -0.18959591 -3.4763737 -0.26228172 7.972067 1.5236443 -0.03797897 1.8995093 5.868134 -2.4573903 14.966979 1.4717187 4.5682216 -3.4008408 -0.4626552 -6.842784 0.15124594 1.1282235 8.305588 1.9885423	Cys-Gly disulfide dizwitterion is a peptide zwitterion obtained by transfer of two protons from the carboxy to the amino groups of Cys-Gly disulfide; major species at pH 7.3. It is a tautomer of a Cys-Gly disulfide.
4909	-0.39996442 4.974896 -2.1662118 0.074456535 -1.7903098 -1.1960241 -3.5012739 1.1286296 -2.631187 0.88603526 1.60993 -1.9655453 1.5994143 3.7952533 -0.5969306 -1.1845868 2.7355988 2.9849038 -4.9690514 1.9164566 -3.5812817 -1.8248181 -0.1427378 -1.5139343 -1.2335986 -0.93105066 -1.8063172 2.47675 -1.2044996 -4.037466 -1.6570473 -2.6072972 1.6132396 3.1523304 1.2657781 1.9079242 0.84751177 0.89939064 -1.7755859 -0.124210194 -0.22243161 1.2015773 1.5083115 -4.056183 -2.9542303 -1.55031 2.7484932 0.9156502 -1.7860614 -0.11478056 5.184085 -0.6539552 1.7118188 3.2460766 -3.6696067 -0.6172369 -0.99846184 -3.2379897 -3.7517896 0.55311304 1.3068633 0.33711237 -0.026754629 3.7935288 -0.785156 0.98283917 0.5942044 2.8741572 -0.5596037 1.3045416 -2.4854546 1.7729902 -2.073954 -1.6410298 1.4613235 -1.8771893 0.1183396 4.241996 4.067266 4.6925616 2.6213717 -2.2364588 1.6273519 3.6143923 -1.9376066 -2.2033095 3.549365 -2.088633 5.980238 -1.9240918 1.0385224 -2.1533718 -1.1189984 0.44216964 -1.7260654 4.7234154 -0.47269213 0.13267238 -3.8166165 -0.16704193 -2.8268492 -2.5898013 -4.067962 -1.2265598 3.7698042 0.5911328 2.6339395 -3.1094372 -1.7634441 3.621666 -1.8075081 -3.856023 -2.8165386 -1.5558951 4.9749093 -1.2384336 2.0189826 -1.0341517 2.0076625 3.5043283 0.5056693 -1.2639418 -7.1119113 -1.9822397 7.5468435 -4.8883824 4.573165 3.0288186 3.1178217 3.7599993 4.7675962 -1.1513941 -5.806562 1.613189 6.827209 2.0158608 1.1874388 -2.280825 0.63028234 5.082435 -0.3910467 -0.54343724 -0.39973187 3.5939238 5.393816 -1.1036329 -1.8924766 2.2677648 -2.7098763 -0.16042417 2.6721337 -1.7578676 -10.879251 0.88640326 -0.3160119 -2.9615982 4.6524744 -0.050201893 0.447106 -5.170364 0.15274145 0.21239407 -6.069364 -1.1313672 2.2475028 -2.7022884 6.7555666 2.2043798 -4.315937 -3.649235 -1.3426256 0.680486 3.6972115 -2.3705895 1.692759 -3.5621746 2.8046627 1.3988125 -2.840077 1.5265306 2.9830804 0.1545311 -3.5080245 -0.54668486 4.340747 -0.9476948 -4.573323 4.6526794 0.8210123 -0.51263845 4.775031 1.9058124 -0.515462 -3.311282 -3.0846982 -0.9159305 4.9132314 -0.13456881 -1.6088061 0.35272813 0.27456984 -6.588332 2.0524263 4.0370574 1.0276027 2.2171998 2.802624 -3.2797189 3.3106205 2.8647864 0.2035502 5.364385 2.4952114 -0.20846075 6.0459576 -0.30190226 -1.5695363 0.7788382 -1.8041418 -0.76585084 3.0919197 -7.470522 -3.0108194 -2.801848 -6.1403704 -1.8694046 2.8865411 -2.9785213 0.8460048 -2.4542174 0.7708854 4.1497493 3.047925 -1.0319049 -0.5848644 -0.64422774 -0.39991972 0.9549295 2.094563 -2.377253 0.9456291 -5.036532 -3.5520794 1.3050048 -1.5884402 -4.3277025 2.783207 1.091317 -3.1176786 1.0712643 3.7336097 3.2426116 1.3164699 -0.3967837 -3.180522 1.2133768 3.7008276 -3.8172245 1.3225363 -3.7708647 -2.1260583 -1.3179091 -6.3406096 1.730122 -4.4591026 -2.1769578 -1.0170286 -0.3870966 2.7136722 1.7933009 3.8235614 -2.1423454 -0.6084075 5.7539873 5.5872703 -2.806622 2.4488497 4.227013 -0.82535267 -3.0103657 -5.9153624 -5.6514406 -4.479963 5.22465 3.5348077 -2.1741323 -0.3655729 0.13262665 3.8656015 0.21645027 1.0504293 0.16047446 6.854459 -1.348031 1.1638749 -2.8247907 2.314642 -1.5044981 0.45638376 3.4565701	Primidone is a pyrimidone that is dihydropyrimidine-4,6(1H,5H)-dione substituted by an ethyl and a phenyl group at position 5. It is used as an anticonvulsant for treatment of various types of seizures. It has a role as an environmental contaminant, a xenobiotic and an anticonvulsant.
7074739	-0.65472513 2.2796092 -4.0360394 0.22004935 -2.8077633 -1.8228832 -2.148583 -0.039844118 -1.0209223 1.2667882 0.20335265 -6.034016 -1.3492397 3.6998549 -2.6564698 0.44821537 2.1290493 0.8331435 -4.1190023 1.4502062 -3.6215975 -0.6632329 -4.2861414 -2.7608411 -2.3144035 0.4344941 0.8235866 6.2494836 -2.6361413 -2.1806166 0.91045594 -1.7248622 -0.45361242 3.814439 4.534914 0.19996151 -1.6288002 -1.4560393 -3.0658998 0.18023136 0.17117019 0.23984319 0.44165134 0.048243657 -3.7937827 -2.4544778 1.6985159 1.1581194 1.3218241 1.8078532 2.2192857 -0.68708825 0.7539387 1.129974 -1.8610685 -0.08458048 0.6921141 0.045423545 -1.802969 -1.8322403 0.5542343 -1.2788866 0.13022608 4.392066 -2.0419223 -0.31752032 3.6015415 3.8881528 0.5945804 -0.37331098 -1.3728588 2.4875252 -2.5521452 -2.8216448 1.6229036 -3.0260222 -2.4055653 5.9855924 3.8593593 4.648547 -1.4411188 -2.389359 0.07615923 5.891183 1.5093808 -2.2899523 2.5975754 -1.2250053 7.5101686 -5.004976 -0.76929575 -1.5774345 -0.71274906 1.1742941 -3.588948 5.526746 -1.3628294 0.8728782 -1.8126299 0.5668333 -1.5432234 -2.9048796 -4.844122 0.6315257 4.7755814 0.3666361 -1.0974945 -2.0297248 -2.7984462 5.5822215 -2.2311091 -3.0361538 -2.9373283 -0.5490402 4.7965746 -2.0267956 1.1296889 1.1062157 3.613921 4.33753 -0.508737 0.17266573 -4.15787 0.06165801 3.4378605 -5.0783687 7.3570457 3.1742492 0.7874353 4.0503793 5.3227863 -2.5334835 -5.6339836 3.8495786 5.5037017 -0.45625377 3.2829947 2.2208471 3.2516 4.039507 -0.929794 -2.2955706 -0.29123387 4.128627 4.101026 -0.571702 -2.5547957 4.825295 -2.0795283 -1.3739741 -0.24378666 -0.42254025 -7.259829 0.9489136 0.7038422 -3.0015419 3.7670515 1.555663 2.8912838 -3.3497236 -3.1700282 1.1801581 -7.84015 -2.4519982 -1.1218946 -4.114782 6.1680555 3.5129259 -2.2422247 -4.075392 -3.218158 2.9373882 3.4527428 -1.5509341 -1.5971982 -2.8195715 0.014913969 6.151412 -3.577107 0.46975657 0.5214774 0.84304655 -1.8601658 -1.2354269 3.45521 -2.6122243 1.1918962 3.285019 2.0744514 2.163633 3.9124465 2.8310134 2.7996519 -2.0906036 -1.8114678 1.8429965 0.95756817 1.0643712 0.683813 1.6945045 2.0363185 -3.038876 1.6323603 3.8783085 1.6585618 3.0333536 2.4131646 -3.16199 -0.21751045 1.5104835 3.5390694 -1.2100706 0.58190733 0.55225694 2.430476 1.5987535 1.5466758 -1.7972536 -3.2352233 0.28026462 3.3694959 -5.980006 -1.9909767 -1.7936803 -4.9202175 -2.8988764 -0.410788 -2.456657 -3.2131047 1.055181 -0.90511954 0.25054556 1.005886 0.21969557 1.4396709 -0.27595818 1.8924725 0.2207917 1.189017 -1.987787 -1.8621025 -3.3669508 -2.0237346 0.08547233 -0.76772225 -1.3128247 0.81068945 0.6655319 -1.8195877 -0.5603503 6.5233736 2.4587395 -0.4586494 1.460138 -2.9036484 2.6502151 2.8146586 -3.6134758 -0.6854707 -0.8710909 -2.0051985 -1.7221688 -4.987419 0.81589323 -3.3691533 0.36864033 -0.10601911 0.21867783 3.2286654 2.5571737 0.7275733 -3.8556247 -3.0545955 3.0886643 4.3996077 -2.8218625 0.8010265 -0.14851387 -2.5762362 -4.924169 -7.604771 -1.4879899 -3.3990972 2.0865166 3.5530994 -3.1858368 -3.118658 0.76905185 4.7570395 0.9036519 0.52014905 -1.8875504 6.6857953 -2.31313 -0.8113867 -4.832021 1.3175066 -1.6285019 -1.8454132 2.8404682	Cyclo(L-Leu-L-Pro) is a homodetic cyclic peptide composed from leucyl and prolyl residues. It has a role as a marine metabolite and a bacterial metabolite. It is a dipeptide, a homodetic cyclic peptide and a pyrrolopyrazine.
10507011	-5.2052374 5.604419 -6.067511 5.5904126 3.7044425 -3.9870124 -16.206614 -6.5040674 -5.6565757 13.238872 14.461954 -0.93831754 -9.883332 17.61308 -11.74827 4.7157755 21.584274 -12.859055 -20.643356 13.182867 -32.014767 -0.5622574 11.3058815 -9.26566 -16.93437 -2.1881158 7.7690525 6.488496 12.400539 1.4364985 -13.963665 12.883912 9.543637 19.026829 -4.429545 3.3505638 30.419714 3.0536666 -7.2145724 -1.6893098 -10.101522 -6.637441 -1.6579527 -4.066624 -19.683556 -6.456394 10.587284 -10.390755 1.7317306 -4.192691 9.9022455 21.04044 14.026329 -5.5502243 -0.59279513 17.56647 7.9500732 -11.958658 -7.313757 -11.215471 20.13827 -0.24438535 6.86667 -0.7879215 0.09337697 2.5978522 12.577756 3.3965607 14.187091 3.6485884 -7.9821377 11.843606 -0.6621036 4.3460217 -8.342618 -11.073487 4.729851 2.028434 21.300938 -11.578382 18.943626 -3.9038677 -4.4547186 -0.3264942 13.120955 -13.785165 5.192272 8.059323 20.41167 5.820335 -20.114416 -25.63361 8.680636 1.852836 -4.794191 4.7871222 17.257526 -5.0535197 -5.228185 13.745283 13.034577 1.1302028 9.117415 -2.7463586 -13.592869 14.166184 -4.1097746 19.635038 4.3052316 12.956622 -18.251493 1.7471067 4.9888816 -7.5919304 -16.532173 -8.886491 -22.633774 2.7804203 0.8315662 0.83831984 16.676086 -14.736661 -13.86924 -10.536986 -6.653139 -9.9516535 20.189913 16.176973 -0.25776294 17.599945 9.620608 -13.2098675 -23.987629 15.610609 14.046746 12.040494 3.8446932 -8.975228 4.109953 -0.65376884 -2.1793396 9.353169 15.160648 24.642244 19.281038 -30.604767 -13.83929 15.977921 -11.810723 5.4154162 -4.607578 -21.167831 2.1117067 18.620344 -5.404899 -7.855509 11.580287 17.609568 2.1141517 -0.15252995 3.725356 -1.7219754 -6.4927697 2.1322098 -17.222233 -6.8613586 21.592318 -6.5775547 -8.582322 -7.170839 -5.766618 1.5725893 22.845453 1.6377373 23.162575 -19.924685 26.669903 4.6285286 -3.5254683 9.681978 22.320457 9.346378 -1.3090113 -6.2234497 21.088324 6.052142 -18.689383 2.850728 17.027157 10.792529 30.550068 13.350569 4.5517893 -25.133942 3.7572627 -1.6694689 9.840957 -4.880461 -9.174501 17.108238 4.2119045 7.7523685 3.817698 5.761978 -3.6229794 5.7120376 -12.752087 -10.633825 10.955283 7.13807 -7.9302015 8.088022 0.23587714 12.2404 19.11791 10.862847 -11.811163 8.492897 -20.00007 -1.7415991 11.169529 -8.409162 -11.522642 -15.509982 -10.547344 -10.742777 -3.7727568 6.759994 7.9722095 2.1367154 13.3856535 32.603424 5.397728 -5.2100716 2.3793402 12.726795 -6.016576 12.829966 2.4701474 -8.2710495 3.898868 4.070672 -4.4840183 22.157206 1.1577792 1.1899157 15.573628 9.206877 -20.756758 -4.009858 5.84779 21.9643 22.499516 1.4351062 -22.649876 5.6773114 6.0929995 -15.727606 3.2416158 -3.346189 -6.1610374 6.5091977 -3.360933 -0.7606747 -7.6822987 -13.8946085 7.860536 -3.1738112 5.311335 -1.8595204 6.7200894 0.9551542 16.912947 5.1920443 34.07536 -7.476409 -1.514817 -0.8292083 -4.889118 -9.040942 -22.589478 7.3935356 -23.685299 7.611041 11.103596 -1.892949 -12.857808 -21.818197 -3.8461196 12.831227 18.470594 8.107054 16.430336 -6.253419 6.9326043 -22.942148 -1.6850193 28.63408 11.6747465 7.409999	Perfluorooctane sulfonamidoacetic acid is a monocarboxylic acid that is (sulfoamino)acetic acid substituted by a heptadecafluorooctyl group at the sulfur atom. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a sulfonamide and a monocarboxylic acid. It derives from a perfluorooctane-1-sulfonic acid and a perfluorooctanesulfonamide.
70678581	8.72473 13.27453 -0.88086724 -17.487896 -8.213395 -13.063007 -12.791749 12.330259 -4.336397 12.061471 12.064147 -22.208557 -0.28204587 16.085258 0.29395375 -20.588144 11.724784 -0.16736412 -19.192036 3.1211586 -15.303374 -18.93929 -9.555029 -21.209236 -6.6907864 16.506517 4.566787 20.123497 -7.1825695 -18.357489 -13.915036 -8.879128 6.3228035 17.231695 7.1309824 5.2132854 -1.2653768 20.112455 0.50193876 16.136429 -9.518713 -8.191203 4.0878096 -14.055212 -13.457207 2.7598884 5.3928814 -9.193977 -6.5891633 6.8612847 15.879344 -2.1023471 15.608767 21.882647 11.584597 11.574125 4.6141663 -9.999842 -8.854927 0.4176134 11.350413 -11.372599 -8.196983 10.179993 -4.0656605 -6.1262093 7.3343854 8.703316 6.039016 -1.9071118 9.129124 6.586644 -22.556711 -8.271689 -11.186404 -5.2926927 -7.391489 5.9243803 10.865559 12.795763 0.9283372 -21.100857 -3.534311 4.0385256 5.625552 2.622932 -3.6134963 15.237625 1.8570096 -7.8232756 -11.135143 4.954786 2.4673622 -3.5185275 -5.21197 7.113594 6.295679 0.51900804 -7.3599873 1.7834152 7.8291206 -21.673594 -17.72613 -10.7486925 -9.1202965 3.5381932 4.591385 -13.377958 4.297333 12.768262 -8.44147 4.059427 -19.855963 -6.284811 10.921456 -5.0868154 12.940381 -8.917444 7.9524693 19.807335 23.626 -11.966236 -12.244165 -7.9603887 6.576202 -18.947096 19.981274 11.060978 -3.3016753 11.089485 15.483619 -13.684553 -16.047298 0.124068916 24.928701 12.004708 4.883784 0.78887767 32.687527 10.850181 -13.748418 -4.454221 -4.1833887 18.442379 14.5537815 -23.692675 -5.25436 7.8307314 -14.349456 7.951247 6.123113 -1.9027451 -34.02688 -5.508428 -8.136837 0.06707502 19.480377 14.973363 15.942415 -13.702186 -18.54874 9.597576 -4.9306664 -18.27888 7.72672 -16.028187 13.537385 9.648137 -5.819768 8.178199 -1.5537052 2.1265318 9.637846 1.5278234 4.1409144 -8.576615 13.78354 10.265903 0.25523177 -5.2998915 19.091742 -2.1045086 -13.3741665 -5.3156776 15.94759 -6.295822 -22.325878 16.80059 6.997917 12.178977 28.970612 18.506708 -2.6474385 -2.4281044 -14.193595 2.2229416 7.289937 1.5281925 3.1215062 -10.117061 -14.542765 -9.118066 7.74123 17.038322 -11.724083 -5.191584 4.5757155 -0.070062995 12.481222 9.610791 -6.5683804 17.025671 7.9311037 -5.321972 20.395126 -3.0252607 -11.76451 -6.1378818 5.21984 5.3589344 7.11084 -11.767825 -18.225822 9.586545 -26.796768 -4.763513 14.392382 -8.6135 -2.4335907 -9.584863 1.2020155 11.782822 -5.2978997 -24.467146 8.028552 5.8585315 23.053934 -6.368969 6.703536 -1.2246506 13.649385 -2.4997969 -15.041511 -1.7383391 1.7608562 -12.76376 7.973485 12.372786 -2.8386333 -1.292197 20.430618 10.297579 -6.187427 7.054678 -5.5494 7.4507604 24.230623 -10.190375 0.020490207 -24.747114 6.4291706 -20.115807 -5.328639 9.809021 -8.055824 13.220415 -1.6770465 -2.9356506 6.806968 -5.7900305 -9.837837 11.944495 26.687572 26.449259 15.874264 -2.212799 8.435657 4.935957 -11.956479 -10.725741 -16.256952 -5.336875 -7.065274 -6.707624 12.402207 -3.9236429 4.293908 -5.3984146 16.061518 -10.65432 23.854784 5.09528 18.262037 -4.3173795 -0.21940711 -17.51003 6.615666 7.484577 15.748209 13.166077	Cobalt-sirohydrochlorin(8-) is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of cobalt-sirohydrochlorin; major species at pH 7.3. It is a conjugate base of a cobalt-sirohydrochlorin.
69103	-1.3842847 1.9527891 -2.660128 -1.7224537 1.2747729 -2.7581813 -4.454006 -0.66361284 0.8358179 -3.204306 4.9869766 -3.19055 -0.8742758 3.9896994 2.2522464 2.4070559 3.7169473 0.13337839 -8.834498 3.0780094 -3.3058891 -4.2236347 2.4604394 -2.5503993 1.2586524 -0.31992218 -1.118992 5.0188103 0.97512186 -0.7722722 -1.4160941 -2.5571814 5.8437996 4.6446786 0.38524485 4.2601085 1.1318594 0.19005218 1.5109533 -1.6510981 -2.4711862 -2.906427 -0.15163249 -5.894456 0.25897667 -1.085498 4.484981 -5.07778 0.98523307 3.3432903 2.1928077 1.0247105 4.7138667 2.9757748 0.94860166 4.6500163 -5.5702696 -1.2776835 -3.778059 -1.3577484 -0.3768425 0.18703574 0.59966904 2.597007 -0.751526 -0.24600388 1.9839938 3.933082 -2.25207 4.0059433 2.737113 2.1214597 0.16536698 -1.683798 -1.4639876 -2.0923467 -0.035768077 4.186697 7.119984 4.987937 1.1625092 -2.918577 -1.151091 -0.92190325 -0.2872667 -1.3328749 -1.3666251 0.5014547 6.1200953 -0.69640994 0.22432044 -2.9762359 0.2534544 1.7068815 -0.1829994 3.1916387 -1.8630174 2.7548733 -4.1528006 0.763475 3.9321914 -3.0069096 -5.8276253 -1.4870623 2.1495008 0.4691667 -0.8206181 0.26895994 0.6582023 -0.94650817 -1.8607578 -2.8780644 -0.75777435 -1.7561486 2.121091 -2.296927 0.73651254 0.3555835 -0.5050459 2.5251944 2.3123322 -3.5374491 -3.7438278 -1.7272552 2.9546576 -1.3218493 2.4743366 0.45301694 -2.0556135 0.41393414 0.73910797 -1.4391288 -5.973071 2.83645 5.9651756 3.3663352 -0.056492656 -1.7818159 3.1379588 2.983676 0.04121986 -1.6689065 -0.7812343 0.5382805 3.486919 -5.9546556 -2.6807797 2.4756503 -4.1942854 -1.5970455 3.691371 -1.1092614 -6.4890337 0.8664716 0.18775521 1.2378238 5.764412 -0.71234053 -3.913661 -2.8212354 -0.27143914 -0.019678436 -2.7720664 -1.5731883 2.4883885 -3.8929257 8.745605 2.9047678 -2.3045213 -2.2537901 -2.333734 0.91978663 5.053154 -3.312388 1.7968138 -2.245178 1.4975531 -3.1233718 -2.1605937 1.4005157 1.833848 0.33504847 -4.0118065 -2.8512495 3.3840635 -0.43973297 -4.630145 2.6223836 -0.516654 0.2973634 4.5499196 1.4494771 0.20595992 -0.19558543 -4.592397 -0.74919224 2.0724397 -4.68122 -1.4809704 -1.9086254 2.828169 -5.9108734 3.2946367 0.85420865 -0.103690416 -0.48052418 -1.7253896 -0.9970038 2.541023 -0.86015993 -4.186718 5.08414 1.8521544 -0.046685576 2.674246 -1.0098945 -1.6186428 -0.20495486 -1.8498594 -0.2746509 3.1310422 -5.073664 -2.0979571 0.2944059 -1.1129258 -1.4374089 2.8543835 -6.956091 2.384947 -3.2069547 4.2786655 3.7236767 2.156118 0.7913444 -1.5817245 0.79235303 0.6025261 0.2859494 -1.6534069 2.4391181 -0.50639343 -5.1827793 -1.1529754 2.606375 -0.6300951 -0.51910543 3.2938669 0.90678394 -2.350814 -0.16042398 -0.030143544 2.839459 1.6091022 -1.4675816 -2.8740847 -2.5920231 2.6914513 -1.659418 2.4769268 -2.4720774 0.26185656 -1.1391088 -1.407251 2.620745 -4.0053535 -1.1966529 -0.23398349 1.1642776 1.1951191 2.102932 3.426724 -3.232764 0.89643025 6.5454526 5.1105914 -3.3685 2.0033314 4.472225 -1.521114 -0.4612665 -6.531 -3.5443723 -2.90526 2.5990758 1.4885345 -0.17512342 2.06195 -0.9350996 1.544269 -1.6861092 0.50559103 2.7903726 1.1328526 -3.0241337 3.4594793 -0.11860911 2.5180907 2.4410717 0.16361076 0.201988	2,3,5-trichlorobenzene-1,4-diol is a member of the class of chlorohydroquinones that is hydroquinone in which three of the four hydrogens attached to the benzene ring have been replaced by chlorines. It is a conjugate acid of a 2,3,6-trichloro-4-hydroxyphenolate.
4014883	-2.321702 3.4747047 -4.6935654 -1.3410997 1.4183707 -7.9294167 -7.9997883 2.0790741 -6.491547 5.990753 6.4888024 -7.5153947 0.5534132 5.2129035 5.0928435 -2.4582608 0.822616 -0.6900505 -10.450159 3.848632 -6.066457 -0.03460282 1.0690752 -4.7319965 1.0872583 -2.7718625 -1.2036096 4.798066 -4.612346 -5.6959047 -4.2575326 -0.066553116 0.7141597 2.760117 -3.013938 4.2374887 0.6033915 2.0385892 0.1136335 0.12829286 -3.026422 2.2768142 1.2938517 0.31938004 -3.4999268 -2.469311 8.78638 -5.5503783 -4.956592 3.1597064 6.34405 2.4357743 3.5756936 2.971118 -1.2411312 0.03839724 -6.662399 -3.2124636 -5.488527 0.028644186 3.625373 -0.342144 -0.6425709 -1.037034 -2.7099369 3.2950997 0.27494645 1.4751493 -1.6650198 2.736252 1.8273222 -0.56433713 -2.2677107 1.7105343 -2.4332914 -3.4672241 -4.6204834 4.093919 7.9341383 8.474482 3.5284247 -5.734244 -1.2129695 2.0768697 -3.863586 -1.6031523 0.41542488 0.063476175 6.2627573 -0.13871735 0.64664936 -5.700075 -4.006724 1.6255703 1.020115 1.8849373 4.103211 -3.6957214 -5.996695 1.6641263 -6.2162886 -0.3651791 -5.858699 -0.818798 5.197689 -0.26184475 0.39168647 -5.1862354 2.7266786 1.4957886 -7.9669003 -0.97118795 -3.7070763 -3.6055791 5.482088 -1.5306486 5.0897346 0.84776896 -1.9203357 6.372165 2.033271 -2.8428724 -4.6176534 -5.0318966 8.297067 -2.4215424 2.761896 4.9682193 2.87454 2.7100694 4.299246 -0.67324865 -3.8414543 2.130374 0.8305432 -0.27608854 -1.0097451 -8.9072075 -0.72934157 3.3288546 -3.959648 -0.42646468 0.74889475 1.0200437 12.007716 -2.6411808 -3.1859295 2.5419786 -5.092024 -0.35807037 9.991878 -8.140132 -5.7384796 -1.1782563 -0.748385 -0.2800986 2.1486392 -1.0719651 0.41566756 -3.731292 0.20781896 -1.2716287 -5.1720986 1.0603224 6.284738 -2.2669592 8.760972 2.1915097 -3.9138143 -5.0367155 2.4924679 -1.0648572 6.335175 -0.27157998 3.703459 -1.5851704 7.316833 0.6691136 -6.5820384 -1.6126034 6.8365316 3.4390345 -4.207651 -2.1753452 2.611394 3.503008 -6.4153337 3.0353138 -0.9575492 -0.99730724 8.460149 -0.6011452 1.6235719 -1.1924932 -7.1397934 -3.1957903 4.14668 0.9548666 -1.1240938 -2.809877 -1.3315411 -13.820369 2.894855 4.042998 3.3196764 2.4394245 1.3042595 -1.8631454 8.636895 4.410048 -4.6407485 8.618011 1.7231481 3.2796035 4.586435 1.7487569 -1.4825615 2.585648 -1.9479481 -4.488843 -0.34789324 -10.07542 -5.3390536 -2.7001488 -5.531247 0.23252666 8.279817 -1.9725868 2.9536598 -2.6162233 2.354623 10.037443 1.4362955 0.2609298 -3.0134466 1.2942137 -3.726564 -0.34434533 0.50544703 -2.0338056 1.411781 -6.517924 -2.2098153 1.3083618 -2.8400822 -2.2607682 6.668802 -2.390237 -2.8069668 4.113024 -0.78923684 6.502324 4.6764917 -1.2642214 -6.5500193 0.8091024 1.9745736 -3.5951066 1.0753427 -4.8275805 0.76240736 -3.4466643 -3.4468355 3.4044504 -6.424146 -2.5712118 -3.6731367 3.8011944 -0.72487557 6.13822 0.99472725 -2.2069285 0.8948152 10.550559 9.5383415 -5.6577106 4.032137 5.507294 3.2153292 -0.4354738 -7.3576913 -9.247857 -4.5320907 6.6913676 6.980967 -4.4915667 8.392489 -1.6398206 4.0958357 0.59838176 2.9291735 -0.34700593 6.62367 -1.9332199 2.159706 -2.363262 0.9035915 3.0309193 3.4327965 3.5768042	P-azobenzenesulfonate is a benzenesulfonate that is the conjugate base of p-azobenzenesulfonic acid. It is a conjugate base of a p-azobenzenesulfonic acid.
51041529	1.0518507 5.7641935 -3.4568725 -4.17673 -3.283454 -6.688999 -7.9130564 1.3519942 1.573005 3.7087138 8.550404 -10.134703 1.2885716 14.544215 4.7614574 -2.3363845 9.03411 0.44328228 -14.377093 5.2773075 -1.3514309 -10.288989 -2.32335 -4.550345 -3.053029 -1.2383492 -1.3045883 12.057444 -2.5288093 -6.4701653 1.804428 -2.927676 2.3761458 7.2948117 4.2561255 5.493807 -0.45589694 5.498592 -1.3040427 -0.48580042 -3.048888 2.6197417 4.607109 -8.588865 0.20235543 -4.2272663 5.138616 -4.2082953 1.0428354 5.888408 8.002434 -3.5338411 3.9270136 5.1421013 -0.053714477 3.5006278 -3.4163857 -2.63396 -2.7808228 -1.5984849 0.13458027 -5.784298 -4.088943 6.9534655 -0.4621753 -1.4785627 2.9719005 4.4991736 0.001985699 2.2659345 1.0710828 0.23446399 -4.743962 0.038986687 -0.026910506 -3.2886758 -7.9048786 12.642289 9.003827 8.780384 -1.3337243 -4.44639 0.9733067 5.690071 0.7281938 -3.6976469 1.1717225 -3.7362063 13.967685 -6.0550666 -1.5938965 -1.8693464 -0.39543337 -0.6604678 -1.5061569 4.4655504 3.029638 3.119549 -3.3056602 -0.6928319 0.6466907 -10.397176 -9.888766 -3.1555681 4.9409328 3.649585 -0.62939537 -8.366521 0.040511284 3.800845 -5.593749 -0.02851145 -2.6881657 -2.3692048 8.498092 -2.7721312 0.80300725 -0.07229566 4.006672 7.229349 5.0987597 0.19250791 -4.522831 -2.6109984 7.552621 -11.681753 9.266245 5.5305567 -2.9253786 5.6423993 4.8889446 1.6186028 -10.1442 1.5535146 13.1460085 5.9351983 2.107079 1.13832 8.210999 10.7513275 -4.7153873 -0.76117444 -5.237717 2.287567 7.3040934 -8.905713 -4.834241 2.5380542 -6.109277 0.339613 3.5761418 -2.515553 -14.376697 3.5754578 -0.9009068 0.83363366 7.0510726 3.268165 3.324317 -6.803426 -5.8307242 2.2002988 -3.9636977 -4.031324 3.3292527 -3.2350411 11.468794 5.883062 -6.376508 -3.111635 2.1714554 6.4510703 5.3453317 -0.074520804 -1.2763577 -2.626921 5.2524147 6.5865755 -3.8945253 1.6962614 2.2596428 0.5784669 -10.357667 -3.5380137 3.6471446 -1.1412331 -8.623761 5.9062657 1.0951542 3.6653495 5.0117517 3.112881 1.5318325 -1.7030218 -2.446449 -1.6816561 5.5632424 -2.3942423 0.8381538 0.45939124 0.047017615 -5.3201175 1.5621945 5.8969135 0.5027732 2.1328652 1.8190166 -2.3525856 5.382963 5.2015076 -0.52041215 4.8513956 1.0540317 -3.532142 3.2814617 1.1070274 -2.1585531 1.9602821 0.85929316 -0.85822207 3.0434961 -5.9309893 -5.7905626 0.7980461 -6.252814 -3.887011 5.078209 -1.9339961 1.6089121 -4.212999 5.0235777 8.08683 3.4282963 -5.511347 -0.14152476 2.207637 0.02860605 0.86088705 -1.475138 -4.1982017 -1.9315227 -4.0504737 -5.9865727 1.8831251 -0.82657754 -4.4484987 3.902795 1.8882413 -3.674503 -1.652653 2.5053272 4.6182394 1.105042 0.4535077 -2.5741692 0.3551378 3.5864873 -2.284047 1.7358991 -5.557418 -1.7719718 -4.8945665 -5.5546865 3.366552 -5.6952715 -0.6557723 -0.45476717 0.3614929 0.9572172 1.8646765 2.6932814 -3.852556 0.29990536 10.812579 7.9725943 -3.718405 1.1067944 5.5114236 0.35845512 -3.3479886 -11.988575 -4.848227 -4.5068583 7.012186 5.353163 -4.215805 -0.357813 -0.16277486 7.3060913 1.1675361 2.562396 1.8537513 10.740134 -1.8376108 0.3706432 -9.4550085 3.354934 -2.409963 1.0166196 7.9193907	Comazaphilone A is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (4-hydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an azaphilone, a member of isochromenes, a benzoate ester, a member of phenols and an aromatic ether.
196569	-6.041551 17.167963 8.724958 -3.7264397 -3.0586064 -42.7954 3.8798614 -1.3702893 22.990002 9.760498 1.8377731 -11.177277 -19.227654 11.481275 9.192115 -3.7389162 12.250761 -17.532915 -49.656162 25.253134 -13.092552 -34.800503 -24.751379 -12.121942 -16.842783 5.7794333 8.283943 14.775486 2.6297 -14.532344 6.451555 -8.111067 4.4952207 20.266525 34.450565 2.6322558 -11.815794 22.43497 2.868756 1.1093174 -23.708021 10.203887 -0.6857782 0.9487709 -7.9507413 0.3120748 -2.372479 16.760406 -6.331415 43.089275 17.600471 -6.182852 21.11367 5.845402 29.554184 2.2567556 -5.958342 24.346495 -7.660304 -6.240823 12.065627 -17.182278 4.366562 16.60559 -14.580108 -1.3834784 12.97378 7.9552393 -1.2901769 -14.740964 1.6667585 10.551768 -23.616173 7.2244205 -0.34020346 -12.597564 -33.927044 23.202568 0.44110858 6.7215447 -21.045568 -16.814083 -10.924282 7.4214783 13.496911 -7.8227997 18.831524 7.0893726 19.502417 -4.9947147 -1.3711575 -1.6569833 -1.4155499 9.357709 -3.806764 -4.60413 17.940645 5.175056 -3.7463758 -8.550335 21.794662 -2.693051 -30.071451 -4.3324747 18.619709 6.6078186 -6.372151 5.343526 2.7251053 12.809974 -15.654287 10.383214 6.0473776 -4.2494183 31.959917 -20.477417 -10.404999 12.887719 22.170319 17.71422 17.15522 8.29331 -25.217527 -7.8157635 16.180183 -38.43508 32.744637 20.955704 -25.457865 17.471514 0.24148875 12.446175 -30.793428 35.034817 46.010235 6.5314403 8.642678 -6.535003 38.755077 28.06502 -17.268444 -1.3972756 7.440548 11.661807 46.086536 -21.227943 -16.59267 34.520782 -24.733719 4.047501 14.4848385 10.810783 -23.452215 8.951839 3.8307505 11.587477 40.286015 23.088463 41.7333 -10.032501 -38.786945 -0.44099826 -19.770853 -1.9466183 10.347878 -6.530093 58.999283 14.849831 -24.957935 1.1389862 15.807052 23.430614 19.414818 -6.1867857 -8.507169 1.9291497 33.66632 31.234419 -8.636564 -5.633394 -21.599094 2.330241 -22.87186 4.3159995 3.8486853 -5.1204953 4.9919596 -14.461104 10.204743 -0.6092795 16.533484 12.789613 6.876535 11.3646145 2.9556465 16.573961 8.473328 3.492737 6.015699 3.9442217 1.3353894 -0.61952066 12.445952 27.95399 12.329975 -2.7620633 -1.4784207 -0.5378672 0.7152834 16.709352 7.609492 -4.921696 -15.407118 -6.7991576 -7.952564 17.438297 -6.989185 -1.1614724 12.95209 -11.191092 -3.285648 0.2901957 -3.4560478 22.893785 -13.658445 -18.94519 -19.812752 10.881908 5.977095 13.351301 1.4326503 6.5154667 3.9114225 2.2320065 -1.9911591 0.90936244 21.017454 -0.34782973 -31.489437 -16.381578 -4.636125 -1.524344 -1.7678254 -5.418605 18.731981 2.9371307 1.2104621 -13.369324 -7.7484303 -3.0606792 10.741932 7.548284 -13.253915 13.064482 12.503123 15.291435 2.1136076 -29.2628 -12.462154 8.012222 -14.343765 -15.399885 5.648616 -1.9453934 4.204603 -8.320278 15.705322 11.569051 23.120247 -7.6671453 3.5962763 2.6813645 -0.50865465 3.1857696 33.209442 30.383564 -5.0094237 -14.3658 13.410993 13.386729 -0.69882417 -2.9838238 5.7123485 1.3967618 21.883827 -18.742065 -13.332448 -5.9002495 25.940145 6.1589704 14.242655 -16.534672 39.7308 -6.047591 6.6961236 -35.94105 -6.399962 -8.714636 19.574482 10.628869	Beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. The oligosaccharide of ganglioside GM1. It has a role as an epitope.
70678896	1.3030953 15.859632 -6.6030655 -6.7764006 -7.485103 -20.54953 -15.438485 0.8511035 12.097825 9.414727 9.920497 -14.037104 -4.5034256 31.455095 12.322586 -1.7560943 18.347143 -8.039368 -42.01822 19.234766 -12.662546 -30.835257 -13.100299 -9.5061455 -15.044263 2.8115978 1.8842623 28.87331 -1.6024258 -15.77343 4.2133083 -9.053413 2.168421 21.111538 26.121525 7.399847 -1.6421885 15.001466 -5.4070497 -1.0981958 -11.042731 7.7246017 9.397829 -13.956837 -2.9858644 -14.417392 5.5450797 -4.561637 4.2841516 28.579887 19.93461 -9.4491 19.996487 4.5735493 17.155312 7.818577 -8.805207 3.608298 -9.182187 -2.6231136 6.8788686 -16.781006 -4.784651 23.627323 -7.6220603 -2.2906497 8.953091 16.224352 -0.7084436 -2.763045 -0.31308514 6.3675475 -19.408457 -0.40240538 0.4948077 -10.402361 -21.523775 26.1234 13.762732 21.542477 -11.277903 -7.1043806 3.3010435 11.558859 5.3651195 -10.726761 7.6268435 -5.233266 30.596733 -12.310555 -5.3577614 -0.58704174 1.5567604 4.675086 -3.836337 8.139615 7.831684 9.935379 -6.3202777 -6.3853154 9.96735 -19.621328 -24.295906 -2.1183434 15.715242 6.4770083 -1.6032695 -11.983999 -3.139738 5.98472 -13.112774 0.9451109 -6.102993 -5.709374 20.73002 -11.660614 0.5177639 4.6099095 14.361742 15.741021 15.217844 1.2138946 -13.815672 -6.462146 15.865717 -34.426895 31.20317 8.700022 -14.390907 17.317156 14.700796 4.335835 -28.281368 19.909536 35.069958 12.341108 5.335613 1.6023296 24.018778 27.631704 -11.155642 -3.8867795 -9.863532 5.2504086 26.763237 -24.867641 -11.356253 17.02916 -22.716936 0.57396036 8.9673815 -2.9376304 -33.234825 9.306467 0.3733973 1.4083431 26.125824 15.465147 17.572351 -16.194775 -22.842754 6.306057 -11.7839775 -10.081664 6.813482 -5.308989 39.19944 17.779243 -23.398165 -6.091443 7.317373 20.64213 11.526282 2.1551003 -5.092842 -6.0829597 12.337593 19.706087 -5.6795845 -1.3077383 -3.895956 5.1917872 -21.308167 -6.838021 7.702472 -9.584776 -16.493935 6.8120294 5.9431343 5.7418566 14.0079155 13.245448 2.1953084 2.8315356 1.300245 -1.640594 9.531254 -5.9266663 3.4110796 5.4835186 2.1739492 -14.377201 9.6795845 24.316408 1.1549075 2.3339095 3.4985166 -4.7147427 10.815376 12.542707 0.21102592 3.0761552 -4.3531275 -10.736373 -3.1911235 8.825098 -4.4950757 3.1938238 3.240518 -9.053471 3.1219409 -14.081872 -8.246723 11.054099 -15.274705 -14.920576 -3.6406243 -1.7902561 7.8064876 1.39534 11.836803 14.039639 10.120808 -10.10963 1.9002919 2.5802517 14.80109 -2.3581579 -13.056316 -12.560019 -8.788066 -4.8084936 -6.5369353 0.7850789 5.412919 -4.306522 5.1310887 -3.411335 -9.137324 -12.396525 5.774841 10.893468 -4.9374194 5.4340563 3.4709847 7.307618 8.922971 -17.04 0.06728334 1.3573978 -10.787697 -4.153262 -10.315667 -1.8128217 -8.617048 -2.9017441 6.3624578 2.2403078 7.619215 2.8096998 6.8803797 -8.385665 -1.4770054 14.957886 20.523685 -2.5125828 4.8454566 4.8592587 8.345251 -0.5818411 -21.2728 -7.420375 -5.3622594 14.757625 16.21516 -13.251777 -9.327809 -3.009997 15.813879 4.7139335 4.7194424 -1.1707966 31.744314 -7.389893 -0.13261966 -29.227787 5.497752 -5.788122 1.5135407 13.473812	Fidaxomicin is an 18-membered macrolide that is a fermentation product obtained from the Actinomycete Dactylosporangium aurantiacum. A narrow spectrum antibiotic used for treatment of Clostridium difficile-related infections. It has a role as an EC 2.7.7.6 (RNA polymerase) inhibitor, an antibacterial drug and a bacterial metabolite. It is a macrolide antibiotic, a glycoside, an organochlorine compound, a carboxylic ester and a member of phenols.
22094277	-0.60764825 4.1196957 -4.093122 -2.4986446 1.6300383 -3.5577874 -7.6922626 2.8063943 -5.6530676 4.1981907 4.8404403 -7.2514668 3.6695762 6.1700115 2.7175848 -2.1596892 2.4066515 1.2403822 -7.6908865 1.9755841 -2.7931635 0.31150207 -0.30301407 -5.74498 1.2172284 -1.1015239 -1.0720752 6.1094747 -4.8742685 -5.0821548 -1.4944104 0.05843748 1.8723502 2.4909983 -1.3555089 3.3573854 1.2976073 1.6230551 0.794928 0.12870789 -1.7742206 1.9272196 2.637567 -3.1779957 -3.2134852 -3.597118 7.1954436 -3.8878653 -2.6916354 2.1571841 5.4224343 0.57352424 2.2620919 3.4489517 -1.5281471 -1.8125219 -3.7340345 -4.851349 -3.461144 0.5428823 -0.3198367 -0.57640123 -1.4219944 1.5742645 -0.85484105 2.8693519 -1.1543138 -0.29511267 -1.266345 2.9941137 1.0954627 0.6425319 -1.6681378 1.5632517 -2.2486417 -1.2913896 -2.8810558 2.9724178 6.3456235 6.6847086 2.8421123 -3.5224462 1.0230733 1.9949222 -3.3772764 -0.79328346 2.6303344 -1.0017204 6.06685 -2.2015266 -0.9164331 -4.7619305 -1.5954355 0.45971608 1.3812243 1.047067 1.9306943 -1.3905753 -5.773915 1.2696158 -2.9378793 -2.0152276 -5.001927 -1.4858887 4.0741124 1.4454458 1.8813362 -4.895927 1.4277817 2.543512 -4.583619 -1.2811464 -4.4225693 -3.4148335 4.236367 -2.5199654 4.8031745 0.22152531 -0.38626388 4.493176 0.580843 -1.9863267 -3.898438 -2.4659085 6.9882216 -4.0846353 3.246593 5.60667 2.5568933 2.3240728 4.944075 0.0063005984 -4.1725683 1.0522027 1.844481 0.016905576 -2.1608565 -4.6984677 1.1827769 2.8825343 -1.8974459 -0.33079216 1.6703663 1.7609272 8.546948 -5.142061 -2.0619705 2.1764646 -6.8895755 1.0510161 7.2394476 -5.649478 -7.136996 0.33298415 -0.74516237 -0.7175036 1.1874406 1.8056159 0.4712716 -4.0025444 -0.41738886 -0.7261431 -3.720806 -1.3967881 5.7503867 -1.5716689 7.545683 2.9763017 -1.9929206 -3.948598 -0.028898392 -0.61642784 5.411444 -0.9209117 2.962706 -3.211248 5.247978 -0.9191646 -6.421554 -0.82696724 6.9270024 0.88634026 -3.0183814 -2.3216913 3.1346443 1.9060189 -5.7452803 1.8750784 -1.0812317 0.26276812 7.984912 -1.748126 -0.9447208 -2.4076014 -4.791863 -1.3839658 0.9500397 0.764473 0.7267481 -1.8887023 -0.91895914 -9.557745 0.56932586 1.5980836 1.2601212 1.1972921 0.5173281 -2.140643 7.1045403 2.7500224 -2.9825616 7.8446717 3.1701474 1.4005193 3.7677176 2.3303185 -2.992451 3.8935087 0.309169 -3.3920376 1.4082221 -9.375235 -6.0547633 -2.731567 -6.5009823 1.7421842 7.5485916 -3.9302638 0.24287413 -2.4370046 1.2275207 8.715925 0.89590675 -2.4251676 -2.1957638 2.0336103 -2.6603863 0.29274362 2.012923 -0.5667775 1.3816922 -5.155709 -1.4111612 0.5255969 -2.3845935 -3.4150615 4.7002826 -0.22714907 -3.5590518 4.0532713 0.19071978 5.30787 3.591642 -0.9001833 -3.9840777 0.838925 3.0014946 -3.6832771 0.14069587 -6.558465 0.6233988 -2.0147128 -5.4811172 2.1628706 -5.9708576 -1.1184534 -1.7891895 1.7877648 0.19250894 4.032079 0.67577183 -1.0862306 0.033717036 7.597386 8.236395 -5.7126803 3.2182007 7.5275435 2.0815256 0.73219156 -6.7300906 -8.78669 -4.932915 5.6573234 4.4756765 -2.3318377 4.515316 -0.3465369 4.155125 0.30565807 1.8354577 1.3631043 6.38356 -1.3671974 1.7891903 -3.1473992 2.0167606 2.5218713 0.62070966 3.5663464	4-isocyanato-4'-methyldiphenylmethane is an isocyanate that is diphenylmethane with a isocyanato substituent at the 4-position of one phenyl ring and a methyl group at the 4-position of the other.
47898	-2.7577991 5.93527 -2.2299316 -3.8026922 1.4041334 -6.1004715 -8.565042 0.84706646 -5.1977515 2.1569402 7.2472205 -4.5295033 0.25702423 6.95051 0.68532133 -0.17592454 3.9690728 -2.1695616 -10.406655 6.2076726 -9.983384 -0.7111719 2.8871713 -7.7590938 -2.6986418 -2.5512757 0.94046795 6.88312 0.1696861 -4.14796 -1.8434286 -0.08962206 2.5554857 5.774886 -1.1201814 5.4776716 7.958773 2.089637 -1.7537961 0.69962716 -4.390085 1.7819469 0.13954353 -5.0395265 -5.1492906 -4.909512 8.098821 -4.8434544 0.014266804 2.628844 8.825284 4.108979 4.457317 0.9032841 -1.7888366 0.28193033 0.39817896 -5.6459885 -5.9744635 -1.7986374 2.2519665 -0.40380263 1.0409619 2.2306678 -0.71699953 3.20353 2.8300488 0.7535321 0.95215076 2.4126837 -1.8794353 6.265407 -3.4552598 1.8130519 -4.9881716 -1.2223365 -3.476244 4.3192635 8.141586 5.232374 4.6467686 -2.6312706 -0.39311892 0.38436216 0.9535625 -4.8153877 1.0183539 -0.82443774 10.652424 -0.13997889 -6.191947 -10.283681 0.72212124 2.7137144 1.1664726 2.5412507 3.6370058 -0.69049186 -7.4329047 2.7120118 0.22901775 -2.5055854 -1.5032499 -2.3156638 -0.5356033 2.5683107 -0.7220945 -1.9295399 0.95968866 4.172597 -4.8185472 -5.7659473 -3.9083128 -2.0362647 0.66521144 -3.9280834 -0.61442506 3.1632411 -0.5393296 4.001231 3.7912655 -5.149511 -4.79206 -2.4015894 5.8248234 -7.410307 8.76008 8.60822 0.47895038 2.118978 7.7969995 -2.7337937 -11.448934 5.428755 5.3059688 4.973633 -3.8107128 -6.4464135 1.1817088 3.5844295 -1.7029853 0.60268027 0.9220874 5.72291 11.099492 -12.202865 -3.1560423 3.5140715 -6.441609 2.361331 6.4579825 -8.277599 -9.21476 5.732353 -1.206479 -2.98861 3.0866275 1.8971975 1.1369201 -7.2045946 -0.3496012 -2.1607797 -4.196766 -2.0728798 1.2445952 -3.523766 11.9551525 2.8809502 -4.6467977 -4.7692256 -2.340858 -1.1248043 8.242136 -0.23509586 7.438371 -7.788522 7.579068 0.95571303 -7.1405582 -0.0011999309 11.145124 1.0212767 -3.5805168 -0.48799312 6.568014 1.5240881 -9.627189 3.947254 0.1818839 3.3139675 10.523612 -0.13519242 -0.1899543 -7.448494 -3.2661376 -3.9825008 3.6032653 -0.14320719 -1.8240672 2.2131472 1.2809048 -5.737055 1.3678609 3.1420941 -1.456023 2.2085865 -0.9058514 -3.2011664 6.6869383 3.4512894 -2.6704235 5.8879566 0.5271 4.191456 6.875024 3.7481387 -5.349577 5.1223965 -3.4203598 -2.2225409 4.7115293 -7.8075585 -8.974748 -5.6110415 -7.9352746 0.8629082 5.52748 -0.84810674 1.7441342 -1.4649476 3.9940841 14.371773 1.3986223 -4.01931 -0.93431294 2.4194334 -3.3117552 2.6282165 2.0747213 -1.1423366 0.6853889 -0.847355 -1.5612131 3.8158755 -0.17894456 -1.6103016 5.4335666 1.5055227 -7.55758 2.5053883 2.4189723 9.130699 8.850408 -1.8469982 -9.336133 0.5913126 3.9590943 -4.8948336 2.190725 -4.4579983 -2.1778233 0.12109364 -5.033566 2.5604627 -6.361882 -2.4644907 -0.7719767 1.4719117 1.5837772 3.0295248 4.473983 -2.9971437 3.843779 7.597976 14.258564 -6.4474277 3.8103752 5.158273 0.27580565 -1.4909253 -10.72086 -5.1108747 -8.755619 8.736959 5.4257765 -0.9770241 1.3171574 -5.751694 2.492301 0.41557863 5.422851 2.9986458 8.002843 -5.3725123 2.6116948 -8.04125 -0.24858803 5.583879 1.1758925 4.9798923	Flutolanil is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 3-(ispropyloxy)aniline. A fungicide used to control a range of pathogens especially Rhizoctonia spp. on rice, turf and other crops. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an aromatic ether, a member of (trifluoromethyl)benzenes and a benzanilide fungicide.
86289344	-0.37705132 3.3223004 -1.351035 -2.160266 -0.6358693 -5.41515 -5.5727854 4.3278866 -0.52561176 2.348689 5.144776 -5.989983 -1.3726847 7.3086677 3.8887513 -3.0330968 4.1722 -0.09710174 -8.070178 2.31915 -3.7528543 -4.4273715 -0.96414 -3.3059428 0.89091307 -0.42649764 -1.1982827 5.2923036 -2.0688994 -3.3421514 -1.5777285 -1.0017705 3.7221487 1.662011 0.9211198 3.0058868 0.62418413 2.8498006 0.41433716 -0.006058857 -0.26025736 1.0588614 0.18351379 -5.3356867 2.6801941 -0.9354404 5.7985153 -2.6288893 -0.11667003 3.3239 4.3920407 -0.24174878 3.257832 3.700361 -1.1590024 0.026186362 -4.2115526 -5.404771 -3.0395656 0.47935626 -1.0680311 -1.0983592 -2.1705909 -0.45376566 -1.0414219 1.9134095 1.3605263 2.220988 0.11303645 1.9782568 1.1534542 -1.6346037 0.053422675 0.7359599 -2.4722512 -2.7381446 -4.054144 7.514504 5.262435 5.245198 0.9659334 -4.162762 1.395012 -0.48291218 0.19144255 0.039750487 0.079380065 -0.057417497 5.283376 -2.1584344 -1.1119438 -4.8662615 -1.0694102 -0.6556242 0.9061106 0.43968192 0.45520526 0.33047798 -3.1897957 0.36231306 -2.9013345 -5.435805 -4.608645 -2.0789042 3.2127905 0.8787788 1.2971804 -3.2792847 2.8437269 -1.5147315 -3.40705 -0.47623077 -2.2972357 -0.38889554 6.261043 -3.0811436 0.63071775 -1.1128793 2.4560988 6.3413734 3.871438 -0.6735277 -4.0029383 -2.2871141 5.6348414 -4.9999814 2.9615898 4.288243 -1.9584672 1.6784846 3.1673415 1.3114817 -4.5385876 2.4749174 7.1152487 3.6191337 -1.5278164 -5.0198903 0.2865529 5.6865907 -1.6162808 -2.2350378 -1.1078677 5.2910004 7.356573 -3.2898898 0.20679232 1.5428481 -4.999895 -1.5421102 6.278814 -2.1302972 -9.44934 1.2990106 -1.9445106 -0.55919474 3.3613207 0.45139742 -0.37024796 -5.5886087 -0.45418823 0.19035758 -1.4062608 -3.787156 7.030686 -2.2905757 6.7372046 3.3929489 -3.2539163 -3.1196647 -0.050055437 1.1519382 4.9163556 -2.2317889 0.8898355 -1.3472717 3.5964556 -0.12264191 -2.100309 1.9753077 3.9010317 -1.7205899 -5.8168125 -2.1428828 0.46344063 -0.15166974 -4.391942 3.022779 -0.2171115 -0.59530115 4.819974 -2.2117598 -0.71638465 1.17013 -4.670496 -2.2585459 3.6911492 -0.6110651 -3.059124 -1.5636189 -0.44489765 -6.454497 0.28752923 3.4599202 -0.43683052 0.7491963 -0.19498536 -1.5201318 4.275332 1.6985805 -2.3221593 4.5293703 0.7219866 0.12959887 3.385294 1.3302051 -0.26444563 3.3239882 -2.3775144 -2.176938 1.0402372 -6.8235917 -4.8502545 -4.087801 -3.8191204 0.112938374 7.502813 -3.0391235 2.3339465 -4.0284276 2.6024823 6.6644554 3.6652544 -0.98344487 -3.6568263 -1.6928452 -1.6492629 1.5091871 0.71637577 -1.9501446 1.8731571 -5.6685414 -5.2496963 0.04692092 0.9311854 -1.5203933 3.3876743 1.4306859 -4.092318 0.699379 1.5423158 3.2097855 3.7720656 -0.88829386 -3.5959795 -0.3674507 2.5331812 -2.3411126 0.8629417 -7.2769456 0.6244793 -3.0814059 -2.0542643 5.6846385 -5.4113603 0.34759653 -3.6401665 -0.0375233 0.073556095 4.5403895 3.2992468 -2.068055 0.63343483 6.8916693 9.010238 -1.3389862 3.343222 4.174982 0.5794309 -0.47321057 -7.0233374 -4.8805566 -3.3498049 5.796313 2.6634176 -2.9985278 1.9624864 -0.27403635 5.758855 1.6175301 0.96376926 1.831957 5.478502 -2.0724514 2.5824316 -2.7434382 1.3791242 0.24245337 0.5665625 3.368659	Bergaptol(1-) is a phenolate anion that is the conjugate base of bergaptol, obtained by deprotonation of the phenolic hydroxy substituent. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a bergaptol.
136226467	-1.0277295 4.07458 -2.219593 -0.5622637 -2.2328906 -4.446915 -1.7605894 0.4346431 -1.4912057 0.36472613 1.2597966 -4.074708 0.084992886 -0.14916737 -1.0555961 0.3403332 -0.26534057 -0.2623457 -6.7734103 3.4502313 -3.750543 -3.6298983 -1.8718305 -2.6897027 -2.6799994 2.0681784 -0.59217525 0.67215574 -0.33697027 -3.1212604 0.40683788 -0.8289029 1.930198 4.5842547 3.7880707 1.5836724 -2.1621265 1.05423 0.7395265 1.1664557 -1.8881593 0.71907866 -1.5842667 -0.6498574 -3.0252478 0.73187494 -0.0048427135 1.3781419 -2.3646786 2.3953037 2.4076643 -0.028873682 0.13886829 1.3573492 1.4736999 1.1029378 1.2598883 1.2914665 -1.5364652 -2.2414713 0.32206252 -2.2663493 2.9178991 4.2944827 -3.4820766 1.0095361 2.55476 3.4152808 -1.7968073 0.4919862 0.6318474 4.3464556 -4.4127116 -2.9606137 -0.90054315 -0.8267677 -2.0255692 2.2699025 2.4083977 4.3152466 -2.2391374 -2.361234 0.08604233 4.0825915 1.5444572 -2.609925 1.489132 1.293175 4.272484 -1.0663111 -1.1177089 -2.31083 -1.3127307 1.7494392 -1.8685429 3.7311304 -0.055125162 -1.5687604 -2.7791774 -0.6621367 3.3827834 -1.6362731 -3.3765094 -2.6135917 3.5539646 -2.2492652 -0.32948828 2.0435407 -2.074961 1.7280858 -0.77114815 -2.504508 -2.426461 -0.43320552 4.217887 -2.3183522 0.6600216 1.5467937 3.3772597 3.012229 0.13263498 -0.59474605 -5.7490644 -0.7760735 2.475695 -2.064507 5.975972 4.4021716 -1.7172625 1.1075077 3.3093717 1.1688739 -4.566713 2.7206411 6.785509 -0.95823556 0.13213389 -0.5330545 6.1442857 1.3864759 -0.12734528 -1.1507968 0.60147 3.489371 5.029998 -3.0368457 -2.7515395 4.261299 -2.3274405 0.88588566 0.9369434 0.5969372 -6.1378636 0.6311406 0.4615601 -0.042600825 6.3478947 1.9701991 1.6262348 -3.5800068 -2.015945 -0.78139365 -3.1089573 -0.86009204 0.45998532 -4.0692286 7.414048 1.9909147 -0.41456717 -0.88065094 -2.6544442 0.34346625 3.313759 -1.1112617 0.4724786 -0.4982636 4.5968494 3.5553825 -0.95651 -1.5635343 0.32196993 -2.5927527 -3.243114 -0.6184818 4.338778 0.24764694 -0.7489554 0.07226917 3.4418232 0.71410024 5.2873073 2.9878309 1.5600437 -2.5372987 -1.3520296 2.034254 2.7092304 0.20200649 0.59358484 -1.7578876 -0.04194227 -0.96868944 2.549976 1.7969588 0.964085 0.3803498 1.557131 -1.5128765 1.9482952 1.4962628 2.4558222 2.6807048 1.2140794 2.3540087 3.9336648 2.5871148 -1.2086769 0.5174913 1.0123713 0.03746681 1.2233756 -4.27155 -1.597872 1.5831637 -6.642761 -1.4252524 -1.8802497 -1.4666378 -1.937867 1.6284398 -0.5685015 3.3012924 -0.73272836 -0.6632962 1.7249839 0.6282648 2.1046495 0.6751712 0.18267325 -1.853232 0.8523408 -2.2429097 -1.4876373 0.993595 0.22965024 -2.993586 -0.53385186 -0.5333183 -1.5385733 0.12531447 4.317463 1.3292365 -0.5713705 3.5702586 -0.677166 2.2380872 2.8223994 -4.4504275 0.7518244 -0.19773751 -1.4580559 -1.8872491 -1.8197988 1.3340728 -1.359601 -0.4579046 2.6255605 0.83459747 3.4173398 -0.36531192 -0.6659148 1.2304472 -0.6314399 1.0878844 4.4377227 -0.36443666 0.57316494 -1.507333 -1.3000087 -1.5580835 -1.3275646 -2.1669517 0.70216846 1.5507054 3.559918 -3.4194167 -1.3399299 1.520936 1.7973585 -1.4470088 3.5388982 -4.1168203 3.758938 -3.4626293 -0.9169789 -4.7152615 0.24729292 -0.37050328 1.3242118 0.6339984	(3S)-3-hydroxy-L-enduracididine is a non-proteinogenic L-alpha-amino acid that is L-serine substituted at position 3 by a 2-iminoimidazolidin-4-yl group. It is a member of imidazolidines, a non-proteinogenic L-alpha-amino acid, a L-arginine derivative and a L-histidine derivative. It is a conjugate base of a (3S)-3-hydroxy-L-enduracididine(1+).
493591	-3.072413 8.607995 4.6018186 -3.558047 -2.536966 -15.359206 -1.779001 0.2808242 4.454828 1.8629285 2.556357 -7.193467 -7.004597 5.825366 1.4057863 -0.2891566 1.5330561 -5.2447824 -18.966915 8.29869 -7.0344615 -10.121093 -6.1063447 -5.632857 -5.9957204 3.08533 2.1495094 4.75714 0.27507132 -6.68942 2.843761 -4.3521304 -0.6792141 6.5353312 12.355244 2.8714743 -4.3811264 7.8594837 -1.5281141 1.1921136 -7.5167317 -0.49244803 -2.7195678 -1.1836817 -3.5991025 0.72773397 -0.5678729 6.5965223 -1.4855716 14.883979 6.470712 -0.13440324 6.0341077 0.68778944 8.560322 0.0384423 1.2447863 6.892527 -2.9633172 -3.3511775 0.74911606 -7.9062524 4.8130226 6.4327154 -3.830741 -0.30572593 4.8801217 2.0979674 -2.53573 -3.537893 0.6595293 6.258188 -5.3434997 2.451703 -2.6501992 -2.5465415 -8.974493 7.666859 -0.6906166 2.9361353 -6.6205015 -5.1550994 -1.855745 2.9114327 4.4517612 -3.9818916 7.6217523 4.3039365 9.499289 -1.4621596 -0.6814923 -4.14747 -0.752598 1.5505383 1.7903322 1.4383409 2.6647696 4.1180625 -2.1675072 -0.81067246 7.2652793 0.35826176 -8.657516 -3.8193107 4.3622603 -0.8032454 -3.1556501 6.6906857 0.7658694 1.34793 -4.632248 -0.84902215 -0.19972636 -2.642505 9.408937 -6.299386 -5.4052043 4.5067353 6.406903 6.2693324 6.330762 4.2604527 -10.541217 -1.0239176 2.6590004 -10.428364 10.06393 9.243521 -8.546407 4.2181706 1.8784618 4.420183 -7.538213 8.7322235 14.545188 0.5413876 0.9934222 -1.7343259 14.178887 5.6169615 -7.2965317 -0.28881902 3.0272534 4.5536 16.090353 -8.206078 -4.2891684 10.035591 -7.576246 2.1362429 5.6592145 2.0763912 -10.472955 3.7569935 1.1581769 4.36292 11.184499 7.7538004 13.534907 -3.9060943 -10.754893 0.3249239 -4.557067 -3.514685 3.9671564 -0.27237245 19.010498 2.337624 -4.0143127 3.8528461 3.6102812 9.3571205 5.175393 -3.590424 -4.1390705 1.6215229 11.968589 10.769318 -4.2532873 -5.8698444 -6.988998 -0.6284832 -8.504152 2.811708 2.8250782 -1.8637605 3.477797 -3.8241868 4.6246524 1.822106 5.5912356 5.8863873 0.7912234 1.5940765 1.4910748 5.33006 2.5325322 2.4940913 1.001138 -0.29283115 1.3706658 1.9931031 5.3320966 7.321625 6.06516 -1.3328557 -3.4601393 -0.029441416 1.0915805 3.9846075 4.9414773 -2.235922 -4.6160297 -0.7707199 -4.397511 6.0814795 -3.1330965 1.6359713 6.2781825 -5.530035 -2.1706765 -0.70695364 0.86631024 7.492876 -5.645208 -5.0061216 -6.597892 3.5127208 -0.58346814 5.136068 1.5687888 2.171326 0.12071206 1.9883398 1.1111376 -3.4653158 6.987329 1.1943214 -10.400425 -4.2824035 -2.3567874 -2.480228 0.4516136 -2.8381639 10.052598 3.0852463 -2.9344056 -4.502346 -2.5950925 1.1843787 4.775815 3.336419 -2.5353541 5.30924 4.916021 1.2810183 1.4137824 -8.64378 -4.4929886 4.3907123 -2.3293123 -4.6682353 2.4361155 -0.2580288 1.7934849 -0.9025709 5.722377 1.6804687 7.401134 -3.835893 1.8362323 -0.096651435 -4.192497 -0.9989494 12.727481 13.066736 -1.4126104 -6.4550767 3.8100321 3.1718984 -0.0753013 -0.53138334 1.2568305 0.88783926 10.6373205 -4.3849607 -4.968832 -0.9188831 9.648963 3.5930448 3.7386284 -3.5828135 13.3604 -6.6177783 1.1306908 -11.78038 -3.8321054 -1.6920005 6.115168 3.8161871	Maltitol is an alpha-D-glucoside consisting of D-glucitol having an alpha-D-glucosyl residue attached at the 4-position. Used as a sugar substitute. It has a role as a metabolite, a laxative and a sweetening agent. It derives from an alpha-D-glucose and a D-glucitol.
73337	1.3059783 5.085918 -3.308094 -1.9227006 -1.3476685 -5.485509 -7.6337633 -2.5654032 -0.09356135 1.5669243 8.781027 -7.60402 0.7149466 14.941497 5.8148723 2.152459 7.7546554 1.3307987 -9.033952 7.5238895 -1.6848116 -2.9971168 0.21973997 -6.2510786 0.02176939 0.088733196 -2.3297448 14.506803 -2.0117667 -0.31537965 3.0463378 -1.0106555 3.4148598 5.5751023 2.4279675 1.4056762 -0.33702612 3.0825016 0.45257452 -4.9887247 -1.5137937 2.1699681 -0.15314507 -7.141659 4.6366463 -7.828929 8.295593 -9.104313 3.220443 4.137078 4.6147327 -3.5644817 4.4871955 2.8273892 0.029521994 4.2607737 -5.089938 -1.0473267 -3.8744745 -2.4264615 -3.0922725 -3.3240483 -5.014529 7.1744213 1.9275305 -2.974536 0.12507318 1.285923 -1.7163792 4.7546573 1.8343066 -1.1416079 0.12018104 -0.30659384 0.38076025 -4.7604666 -9.359545 12.188502 10.856578 8.3123255 -0.5713024 -3.8496146 -2.5454097 1.6714644 0.6559293 -3.1332865 -2.4893343 -6.4923773 15.298133 -5.096595 -1.8414181 -4.6308737 -2.1496167 0.6335625 0.66664875 4.376137 0.9340922 1.1592438 -1.6767095 -0.06742345 2.3340566 -11.68404 -9.034591 -1.4872246 3.379532 4.3095946 -3.252965 -8.057608 0.713949 1.7227404 -4.773306 -0.35773367 -1.4381936 -0.7290395 7.7774944 -3.7829616 -0.36179525 -0.49666587 3.282615 5.149877 5.2178 1.6753633 -2.2290883 -1.605269 10.006483 -10.128727 8.58028 3.6670144 -5.9436593 5.876022 2.1476917 0.77049094 -10.081863 1.6274027 9.709144 6.1469593 1.586921 0.32494485 3.1589808 8.326487 -6.510169 -1.5177084 -2.3946872 2.3676167 5.306712 -6.3469954 -3.3630302 1.6865718 -6.6978626 3.4023452 4.890227 -4.350213 -13.221543 2.778812 -2.1416855 2.079266 4.9186435 0.32969958 0.72559816 -6.60151 -6.396663 1.5626698 -4.1570086 -3.2946105 4.5607443 -4.993832 10.163288 6.7898602 -2.6731977 -4.0762134 0.7134187 2.325759 4.9145103 -0.010876365 0.48369187 -0.09868257 1.0177646 4.5210276 -5.0336237 4.258809 2.9983516 1.8962661 -6.9518566 -5.3178754 4.4864097 -3.4174433 -5.5347176 3.6263437 0.02761011 4.284041 2.5192828 0.7209314 3.0020502 -0.26025748 -6.5092216 -1.5062973 3.441418 -3.3348904 1.0925722 1.0212069 6.101054 -7.0701137 5.7477674 4.9710007 2.7851357 0.84198815 -1.6201152 0.18293501 3.3088324 4.699581 -3.626944 4.031375 -1.1551605 -1.9562032 2.301814 2.241036 0.8873568 2.4357173 -0.48361784 -1.47342 6.172739 -8.097131 -4.4352174 -0.14561 -5.2038283 -6.087976 6.3017087 -4.6478252 1.5537771 -3.139366 7.2227974 8.478977 3.0567436 -3.1262183 -0.9262972 3.891588 -2.3575552 1.4183812 -1.380135 -2.8237188 -1.6128583 -7.786445 -4.9582305 -0.5353079 -1.3905679 -1.0973456 4.725156 1.535696 -0.5406081 -1.0263145 -2.076581 7.546455 5.9544263 -0.70510155 -2.635189 -0.5310626 4.0960555 -7.1491404 1.6889883 -4.376174 -3.0217428 -3.619472 -4.5239816 2.216163 -7.578589 -0.5462738 -2.5004752 0.69016075 2.2213993 5.5128756 2.7550604 -4.644685 2.09949 11.968813 9.380248 -6.1573186 3.3690124 3.2596834 -0.07950905 -3.9674006 -14.183198 -7.345734 -10.242423 5.6528373 5.8750124 -6.5986876 4.542859 -1.996558 6.3806825 -0.1704508 0.60544574 0.6601623 9.823314 -1.6601421 2.721463 -8.14141 1.1952162 -2.8314393 2.791565 7.1983657	(S)-magnoflorine is an aporphine alkaloid that is (S)-corytuberine in which the nitrogen has been quaternised by an additional methyl group. It has a role as a plant metabolite. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a (S)-corytuberine.
53239781	-1.5143955 12.222339 -0.9005763 1.464874 1.5241692 -19.97269 2.50542 6.8523455 13.21714 3.396691 3.69636 -6.809054 -5.7506185 12.7477865 2.5065148 -2.8650172 6.4570775 -3.183589 -25.245146 12.632404 -9.923935 -15.693015 -12.657079 -4.3002553 -9.56846 -0.057331815 0.053031676 9.319908 -1.5045272 -9.239845 0.47807205 -1.0407482 5.1361 9.122448 16.549156 3.3802316 1.037779 8.128068 -0.9757939 -2.8443866 -7.095896 8.097703 -2.1556413 -5.3316307 -9.09617 -1.1062315 3.414567 3.4079943 0.028386243 10.808251 13.751998 -3.8340313 8.307265 5.6515913 13.126849 -3.5751517 -4.8091063 0.6180826 -7.99342 -3.5307086 3.8925855 -4.142414 4.901761 7.884731 -7.445559 2.8696833 4.7011657 6.0889206 4.5407786 -3.751609 2.6511276 5.7679214 -15.05986 5.3762307 -0.30572528 -3.5632036 -17.55826 11.436005 3.435569 5.7836385 -8.013287 -9.700514 -0.8325255 3.103061 0.3945104 -3.4613004 11.484568 3.5716586 10.366907 -7.2564645 -3.362622 -1.4983263 3.7070622 4.3725743 -6.8209515 -0.27680522 11.287336 -0.7603165 3.033495 -3.1489456 7.271063 1.7354835 -15.374315 -2.055427 7.6382117 -0.2505151 1.4980898 -2.8021743 1.8175259 11.37131 -11.145213 -2.136615 -2.2933588 -1.3596239 15.157278 -5.4559565 -0.9669011 0.59677947 11.386233 7.7602715 9.991551 0.21920012 -18.359488 -3.931543 10.00257 -17.30671 21.56199 10.517278 -5.9007926 13.583968 5.176176 5.7014146 -16.893381 16.010807 25.462551 2.7296753 10.124398 0.2351417 17.090363 17.500937 -0.60864866 -3.6122017 0.8680201 7.909883 22.864063 -8.066235 -4.7201586 19.813644 -14.304929 0.47146356 11.874877 2.7830012 -21.387821 1.8888364 -1.1805673 4.109927 19.001362 10.737018 15.937067 -8.87488 -13.048458 1.6432866 -18.132006 -2.483771 5.5997195 -8.313703 27.824467 8.052634 -13.975759 -3.7765827 8.295857 10.210465 10.789604 -4.1258287 -2.2518363 -4.657558 16.686352 9.310353 2.869958 4.103855 -6.635967 0.29646447 -9.638518 -1.2847918 5.316824 -5.142368 0.17381363 -4.48946 2.702166 -5.182077 10.217874 6.155824 5.940439 1.0093172 -2.0244012 7.1098847 4.914796 -3.5214994 -4.4181004 0.92920655 -5.4359164 -8.190047 7.2080984 13.813363 7.0224624 5.229184 1.2252762 -3.775601 5.339051 8.729004 4.872409 -0.005094681 -3.9673429 1.933619 -2.516971 7.411481 -1.2191409 4.3657584 5.784778 -4.079569 -4.338011 -8.897765 -5.006817 5.903126 -6.3040113 -10.172775 -7.92857 -0.38778657 2.231926 -2.1407945 0.4502378 6.1294184 1.476824 2.051377 -5.6114893 -1.9192233 10.422816 -2.2207642 -8.5513115 -6.433874 0.5234249 -4.2677865 -5.115519 -3.583224 8.720387 -1.7827089 2.7476041 -5.445714 -1.8819538 -3.7218418 8.459245 5.507438 -0.9192361 4.8799753 1.6866809 9.434609 0.5968359 -15.125449 -4.786836 3.0029292 -5.7950673 -4.152032 -3.5418515 -0.54345983 0.20018989 -4.2460895 4.6431756 2.8672185 5.876272 -2.096727 3.28054 1.3324739 4.4968176 -2.4687703 14.9364605 10.208544 -0.10439016 -8.451967 3.0681796 5.2443404 -0.90234524 -7.20327 -3.535462 3.105525 7.7175775 -11.785701 -4.231956 -5.994701 10.235251 1.2462931 2.724584 -8.38831 17.075682 -5.7892437 2.1379285 -12.912363 -4.6041374 -1.5023948 4.7636127 6.530037	UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose is a UDP-amino sugar having 2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose as the amino sugar component. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of an UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose(2-).
91849926	-4.956355 8.111126 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.083271 6.551408 0.10824731 -6.486122 -11.610264 6.092765 6.210119 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366787 -15.0478115 -6.944566 -10.333953 2.3519666 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.1664486 4.099534 11.65404 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.8342877 -13.337428 6.024906 -2.0362947 1.4981011 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.35718 9.783367 -4.093353 13.600583 3.2138393 20.038912 -0.41594732 -4.75175 13.490627 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957154 4.747697 -0.79038644 -8.881934 -22.732826 13.487684 -0.31028917 2.82367 -13.293354 -9.887864 -8.037347 4.248757 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266824 -0.3122954 6.442786 -2.9663703 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958443 -0.9578761 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.157319 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257682 0.54571223 7.1940475 -17.730225 22.747011 26.900908 5.0258827 5.823395 -4.662907 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.0942955 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.943604 35.48847 10.67499 -15.675986 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779518 1.0429623 1.3834078 -4.3403482 3.0244102 -10.050365 5.018941 -0.652699 9.544186 6.772223 3.7283998 8.288074 0.8703673 9.529584 3.0175488 1.7790236 3.1550963 3.242601 0.31477755 -2.7119968 6.910839 17.615334 6.106352 -1.4076209 -1.6065607 0.8984368 -0.24386126 10.032387 2.6191208 -3.27968 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291823 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754896 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563262 5.1177063 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.8686614 4.464239 -8.240436 -9.28871 2.9734006 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329235 1.51759 0.6351233 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658255 9.897804 9.07403 -0.8350575 -2.4357896 3.9907255 0.6903733 13.142957 -12.096895 -7.104081 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.48164 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joine in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc and a beta-D-GlcpNAc-(1->4)-beta-D-Galp.
51418995	-0.5412994 1.5244466 -0.69551337 -1.8805053 -1.3386272 -2.2468758 -0.2936625 1.1447142 -0.9293675 0.5767343 0.4722483 -3.183664 -0.2858688 0.37193376 -0.47704637 -1.039093 0.35185993 -0.79558086 -3.3903124 1.2237866 -1.9594045 -2.4589794 -0.8787756 -2.7441378 -1.0765218 0.6300336 0.7622594 2.3936124 -1.3846222 -2.5164654 -0.26916873 -1.2895675 -0.18899636 2.7861195 1.8253483 2.3212535 -0.8421479 2.3546026 -0.7240551 2.3398228 -1.2064189 -0.25059375 -0.27523166 -1.0703969 -3.089931 0.2373591 0.079631284 0.8843354 -0.18043163 2.4186254 1.6045959 0.66933674 1.1251279 1.9249415 0.95976627 0.05730092 1.1995124 0.13241677 0.22753921 -1.4917562 -0.122189224 -3.2545485 1.8889618 3.1984012 -0.83620566 0.2789404 1.793027 0.24597074 0.47093928 -0.011106074 0.99063635 2.2213883 -2.2751353 0.3263472 -1.155119 -0.9547977 -1.3951508 1.3389592 0.76241165 1.5995563 -1.6309515 -1.0925758 -0.3523766 1.7192858 1.0464623 -1.8573917 0.22636074 1.3178445 2.98044 -0.832696 -0.8658764 0.21797684 0.56357545 0.6734701 0.12736812 1.3255693 -0.022950709 -0.06276351 -0.6144458 0.34902835 1.0607828 -0.38463786 -1.9738346 -1.7383006 -0.8096816 0.357335 -1.8400599 0.8464734 -0.3884238 1.3569108 -1.2891804 -1.0790993 -2.3467166 -0.51209503 -0.3331409 -0.60419315 -0.020417988 1.7252643 0.39370593 2.1983542 0.9672815 1.0705099 -1.5523009 -0.021575436 -0.2039381 -1.8351007 2.3083324 2.8643577 -1.5437108 0.33236027 2.7305024 -0.30629587 -2.1430357 0.5021098 1.8292503 -0.609328 -0.4780473 0.8526797 5.101159 0.14514574 -1.5469688 -0.023930758 -0.6465205 2.192751 2.679495 -4.3581014 -1.2930855 1.4560573 -1.5878386 0.8729572 0.079283185 -1.0354416 -3.8319674 1.5910634 0.25200135 0.054707978 2.3466456 2.518398 2.9319086 -0.8488854 -3.2545886 0.7102942 -0.50353575 -2.1278343 0.5072795 -1.116064 3.1204128 1.3970481 -1.1910073 0.8813909 0.10606141 2.359725 0.61547804 0.33483663 -1.0131197 -0.5146889 3.588624 2.5721385 -2.3865676 -3.084508 1.0048541 -0.9656115 -2.4426973 1.1253005 2.2694564 1.3366256 -1.5680993 0.76913816 1.0151098 2.3136551 2.0380955 3.0667048 0.14128178 -1.1675391 -0.13920936 0.24734585 1.787094 1.6078321 0.90282977 -0.3306109 -1.552424 0.58430135 0.8686141 2.1608262 -0.2350542 -1.1092898 0.73261386 0.020254994 1.2199825 0.89138424 0.8060682 0.34243128 -0.27409405 -1.4085491 1.2120881 -0.12225752 -1.9448445 -0.5241064 2.2703142 -0.5015937 -0.7878419 1.3541937 -1.3838747 2.1910708 -3.837734 0.20258948 -0.92605096 2.1250176 -1.7701447 1.3425316 0.79941934 0.84068525 -1.6038046 -1.5251865 1.2281599 -0.3213296 1.9935572 0.03425193 -1.4066974 -0.96450585 -0.68305063 0.7115883 0.19819474 0.020859659 1.7765442 -1.0089543 -0.56947917 -0.38631684 -1.6883223 -0.035208806 2.5709388 0.32442528 -0.94465697 1.2483352 -0.17688502 -0.80209666 2.5452938 -0.78549963 -0.6606078 -0.1682902 0.7742541 -1.941182 -0.472972 -0.12661022 0.36310625 1.3150234 1.738129 -1.0772016 1.5784973 -1.6038108 -0.36042327 -0.4216358 0.7050445 1.1452368 2.2807195 1.6701051 -0.48438108 -0.36296773 -0.4378323 -1.0394847 -2.4367855 0.83524376 0.8103615 0.23286618 2.2614882 -0.33516768 -0.8277882 0.11335312 2.2520144 0.5041067 2.9014056 -0.17385301 2.6454663 -2.05954 -0.87086356 -3.5208256 0.0034344755 0.06611597 1.849231 1.6350424	(4R)-4-hydroxypentanoic acid is an (omega-1)-hydroxy fatty acid that is valeric acid in which the 4-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a short-chain fatty acid and a 4-hydroxy monocarboxylic acid. It derives from a valeric acid.
273362	-1.9449477 6.0571675 -0.98607594 -4.9556375 0.53495306 -8.131948 -5.0860186 3.7082522 -6.1678495 2.0489004 4.6903934 -3.9289508 0.7199759 2.3399532 2.7559018 -2.8216093 1.309746 0.80884975 -6.502592 4.1942415 -5.426839 -1.3496609 -0.82187235 -6.187749 0.28299734 -1.0522728 0.23415744 4.5015945 -1.9097736 -5.583831 -2.2273586 -2.8761618 1.9915439 1.9835691 -1.2380592 4.899902 3.514534 1.9172485 0.3357514 3.6957638 -3.9997227 2.470365 2.192217 -2.348202 -5.3582745 -2.7174983 5.4390907 -1.6749852 -2.8046806 3.4655528 7.0716057 1.8092471 1.4609118 3.0962772 -0.4374538 -1.8285264 -1.0637752 -3.7067828 -4.314595 0.64930534 0.11226309 -0.71660507 1.7536697 2.2882152 -2.6771946 4.728744 -0.4880215 -0.4513798 -0.71416986 2.440508 -0.39283487 4.581865 -3.7920675 1.5628152 -2.4867759 -0.79880667 -3.2326295 2.6019113 1.8660722 6.377611 -0.1912925 -3.4827485 1.1245122 1.4016907 -1.3838512 -2.9150164 1.8515499 -1.548805 5.21643 0.650112 -0.14140816 -5.3143806 -0.786833 2.8711796 0.28436476 0.46961942 -0.73488593 -1.0450301 -8.171611 -0.6730996 -2.0493271 -0.7197347 -4.3155503 -4.3082 2.656319 -0.27505082 -0.38285106 -3.6391885 1.116155 1.637761 -1.6563424 -6.1408243 -5.2032275 -1.1989785 3.571097 -3.7232556 4.7202077 3.3822978 0.33815753 4.5720687 -0.032843508 -1.1047873 -4.0976725 -0.9230693 7.6552224 -5.6230016 4.359353 7.2235947 1.2163115 -0.27367225 7.251089 1.7222736 -7.2195077 3.8303728 4.505511 1.9778872 -4.174687 -6.0984917 2.3871257 2.0428452 -1.4102944 -0.37871802 0.7105484 4.790866 10.515936 -7.410834 -0.4804259 1.2247046 -5.6642003 2.1132941 8.887368 -6.1289496 -9.49273 2.2764647 -1.1151997 -0.14067012 3.5283523 -0.61723673 2.521674 -6.7874484 -3.685767 -0.95879215 -3.0771265 -3.807183 3.6666658 -3.7057376 11.338099 3.1151435 -3.7189264 -3.1522207 -1.4405502 -1.1319222 5.4675574 0.55505043 2.9005415 -4.6551857 7.1476855 2.026259 -8.841035 -5.0294085 9.370533 -0.9988093 -5.8677855 1.4512478 4.4141474 2.9865057 -6.8477507 2.7860124 -1.2362199 1.4893043 7.7851224 -1.0157053 0.455138 -4.5447793 -5.460797 -1.7077302 3.9792738 1.918099 -0.08106988 -1.3539319 -2.1868725 -8.966271 0.80328107 3.7197042 0.07520947 -0.12902285 3.6955419 -0.56189585 6.2757597 4.0408716 0.040894657 5.861102 1.6421962 0.48973352 5.1946545 1.459804 -6.1223087 1.4232101 1.3954388 -2.6184585 1.9439377 -4.8214707 -6.3318615 -1.4771297 -7.8308773 1.8856823 4.5719748 -0.09420896 -1.7415929 -0.65238065 1.235111 7.3808837 -0.5013623 -1.4819586 -1.2902762 0.6936778 -2.2452483 -0.051436566 0.37760067 0.061420903 0.76576126 -2.6898572 -3.1454387 0.22645763 -0.87057513 -4.612173 2.1777775 -0.76487064 -5.943994 3.2022948 3.5935051 6.754383 2.5622096 -0.35152817 -4.9281225 0.33965692 5.488995 -3.1364236 1.1454163 -4.9058905 -1.0070107 -3.2798376 -4.767653 1.760564 -4.7005715 -1.7852983 -1.1439488 1.8716692 2.0234725 2.3863506 0.79307944 -1.175828 2.676692 7.983877 9.436841 -4.659444 1.5055985 4.825615 -2.0199106 -0.30701745 -6.913697 -5.676104 -3.6060638 6.6867323 4.3897777 -1.577042 5.123447 -0.6087963 3.9424713 -1.4696299 5.1592975 0.41686603 5.1746492 -3.194844 0.66668344 -3.9525054 1.6491505 -0.057491444 1.8862134 4.3711233	2-(benzoylamino)-3-phenylpropanoic acid is a member of the class of benzamides that is 3-phenylpropanoic acid in which one of the hydrogens at position 2 has been replaced by a benzoylamino group. It is a N-acyl-amino acid and a member of benzamides.
47319	-5.666664 9.7593 -0.56802297 -5.8460565 -1.1119541 -14.947578 -20.084757 -4.2137637 -4.358319 6.808603 22.086376 -22.969284 3.95808 31.867317 12.276571 -0.053958967 11.917584 5.9715667 -24.409906 18.052755 -5.4855475 -1.7218063 0.895162 -22.494675 -5.5680695 4.049572 -7.368913 34.713966 -8.798139 -4.1354694 8.880545 -8.03511 7.0861645 13.668045 5.233012 6.996288 -2.868601 14.554588 0.8188466 -3.9353569 -5.7043757 6.2958665 -1.1648799 -17.43801 3.997258 -25.149883 15.016866 -16.462885 6.2724023 11.491878 15.992254 -9.956924 11.732387 9.236262 3.977629 1.4545875 -6.9192424 -4.5382347 -8.980389 -5.258881 -12.490142 -9.170561 -14.267708 22.805984 8.352581 -8.410967 0.67055726 -4.160956 7.5603294 7.9914584 1.4210243 2.4298587 -3.7881355 7.1044602 -3.067317 -6.593903 -24.037169 30.34299 19.2294 18.18727 -3.8703442 -10.625366 -3.3193202 4.1277676 5.5227365 -5.336305 -4.8571987 -8.104533 40.783985 -12.702797 -6.5476804 -6.411704 4.0102124 1.2070246 4.0140347 4.340179 7.9806786 -0.16440506 3.119474 1.7177467 4.0280333 -17.935732 -18.33706 -7.41044 -2.3186195 12.939663 -0.017539356 -27.967453 6.3388696 17.905321 -11.702239 -1.6241941 -16.487276 -2.8675907 16.590933 -4.3389845 2.3965936 3.5617676 5.621052 10.258989 15.738745 2.2446885 -8.246532 -1.7833872 22.281027 -35.950687 24.534706 15.560907 -8.378563 15.283529 12.556634 -4.2151904 -22.154133 9.921174 22.966532 14.167805 3.0011187 3.4541426 15.351603 16.22801 -19.281515 0.30731308 -6.56491 5.397038 20.854155 -26.88697 -6.324096 7.2856045 -16.053648 11.650882 13.168802 -6.4208984 -28.150372 5.016969 -6.2272067 12.749392 15.553757 6.0738435 18.211075 -16.611849 -24.116339 1.9150392 -14.298374 -9.402624 18.343086 -8.628514 22.27785 20.084543 -11.701138 -0.091165125 11.215544 9.061314 10.843182 1.1634227 5.018953 -6.367754 13.201969 16.553421 -21.524155 -3.5734534 10.222052 5.360153 -15.474544 -10.311356 16.020926 -4.362944 -13.707244 10.219926 1.3554262 12.167106 7.800016 2.4130816 7.914589 -2.6366162 -9.834165 -2.8570392 6.6629844 -1.9521978 5.916753 2.8065715 3.8505986 -11.0029125 12.869674 12.410941 5.826838 -1.4211321 -6.274791 2.7914698 4.8593698 14.221185 -12.335525 5.1063704 3.5551581 -10.741528 8.470824 5.233627 -6.313187 5.909315 6.6530256 -1.2230482 14.853402 -14.215024 -17.952028 2.939778 -23.471565 -9.020476 15.093177 -3.6859314 -3.5529413 -5.8345366 11.574127 23.248888 -0.67642975 -15.2506 -0.06348607 10.96029 4.5134783 3.24031 -6.8981977 -0.42167184 -0.27108347 -11.584413 -4.0565877 -2.780059 -2.0388136 -3.3132238 13.023919 0.6682795 -6.2665744 3.8108563 -0.0979522 13.974612 14.565098 -4.6194277 -7.9795785 -0.8822761 8.535102 -18.751175 0.4654386 -13.129276 -6.0133862 -12.641149 -9.821679 3.3933105 -10.590863 -2.9537606 -11.642246 0.30450672 2.6701114 8.218073 -1.2878536 -14.349143 8.817381 23.18487 24.854897 -7.914702 3.4826891 4.653851 4.771344 -7.1989455 -29.800447 -16.08923 -26.570637 10.938555 19.222595 -7.0267196 15.57311 -6.147482 16.19929 -1.7902068 6.803686 5.070184 24.99977 -6.05797 12.471315 -15.346257 0.10372186 -5.947971 5.5861254 21.595276	Atracurium is a diester compound consisting of pentane-1,5-diol with both hydroxyls bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. It has a role as a muscle relaxant and a nicotinic antagonist. It is a quaternary ammonium ion and a diester.
53239745	1.683765 24.412855 4.115459 -40.215973 2.1759608 -44.170315 -8.376741 20.755861 -13.784347 8.789034 16.612473 -31.100267 -2.983118 -14.050937 -8.032223 -19.83076 5.9691825 -3.7778392 -37.781242 25.063976 -36.055145 -29.879168 -24.971828 -36.67138 -18.69489 16.725716 26.4919 24.520422 -17.430515 -33.282013 4.199589 -15.106402 4.613772 35.905 22.896994 18.319162 -2.523586 27.59236 1.986579 39.43848 -22.56577 -2.9356647 0.021536931 0.16818063 -43.420666 -2.458397 2.2140636 11.627734 -15.736553 35.711685 28.268099 11.59767 8.825899 17.861443 26.696726 -2.426271 21.148058 13.086478 -5.969333 -12.868746 3.5200143 -20.009674 29.533941 20.110373 -23.563452 16.640776 20.19976 12.233264 3.9790149 2.0024085 2.7327023 28.096699 -33.607452 5.4209704 -16.553999 -5.706742 -26.540758 7.3231287 7.183299 30.429853 -42.301292 -29.002968 -16.09282 30.067785 26.806507 -21.368122 5.644966 19.48714 36.933197 -5.219692 -4.60679 0.09832583 -7.954777 26.862494 -5.687836 5.335278 4.3431587 -6.1331997 -18.298004 9.973086 14.932063 6.1188116 -29.655941 -19.249647 6.7478414 -9.632852 -18.918427 -5.2968636 -5.6464586 35.241447 -32.196014 -13.647728 -19.643122 8.171949 20.956861 -21.036913 4.7980556 23.58891 14.490301 31.99105 18.381985 -1.7780315 -27.504112 -5.31727 22.79056 -42.8785 52.556454 45.692158 -8.592927 22.45192 42.66536 8.024859 -34.51513 40.01024 41.172596 -8.570353 -5.804844 -5.2233677 60.935173 8.578115 -6.390712 -13.684426 15.736047 33.101364 43.98726 -48.75293 -14.966889 36.474117 -36.904102 2.8901577 17.651958 -0.11317867 -19.836388 12.37823 -6.646275 -0.27967954 41.604527 22.757732 41.82011 -19.971046 -52.55639 -1.028681 -27.721907 -29.278751 9.353581 -34.846992 62.042984 19.88133 -26.98533 0.37610364 -12.130982 20.587847 17.863407 2.1798506 -2.6432636 -17.037294 47.58136 45.933475 -48.751804 -48.688435 25.063204 -5.765137 -25.741451 20.345114 29.790722 14.174865 -5.7681193 0.55786955 13.064539 26.339758 41.722294 30.454845 11.449277 -18.798882 -16.761229 7.889015 15.796902 16.424204 9.849528 -5.603044 -17.076357 -18.2112 13.9977665 31.642075 -2.193554 -7.5906925 20.04627 20.175192 17.50301 29.031023 9.381097 0.940234 0.5018164 -9.534377 12.851976 19.869642 -35.43881 -9.870145 14.451247 2.1165905 8.9733095 11.018156 -23.64879 12.978045 -37.493813 -1.7384902 -13.781047 12.503797 -27.885754 22.107327 -6.705074 5.1706696 -33.31795 -13.884072 12.365824 18.18356 27.086794 2.0286717 -8.891154 2.323133 13.320509 -1.5338876 -11.336245 -3.9656982 12.661536 -17.129978 1.7075106 -5.3686237 -24.334152 10.734363 41.794083 15.637565 -1.2296919 16.712976 -13.139321 8.28543 36.73309 -24.935877 5.153352 -9.891937 0.814097 -29.108335 -7.0875196 2.8792481 4.9771543 -1.5085269 13.880497 17.266918 36.12587 -15.008328 -11.876137 5.093776 15.345414 21.730473 43.591465 -3.2106738 -12.093353 -6.3934956 -13.575642 -2.816457 -25.202103 -2.667705 -0.43091726 8.133931 33.347763 -9.015021 -2.6240659 0.040180374 23.267782 -9.932828 47.2412 -11.822502 35.684086 -11.880966 -6.032876 -43.37679 7.4692945 -1.7815288 22.988962 20.389921	Gly-Chg-Ala-Gly-Ala(4-Py)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, 4-pyridylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
53356713	-4.130868 11.8114605 5.342121 -3.730921 -1.7812686 -23.205404 -1.6254458 0.7155388 9.180195 4.511635 3.3093538 -8.97646 -10.337101 6.963707 4.207948 -1.8086791 3.486323 -9.2334385 -28.320204 12.478387 -9.881293 -17.459518 -11.149239 -8.497209 -9.635264 4.41515 3.9647532 7.5330305 -0.2025045 -11.171676 3.5393422 -5.216314 0.54811525 10.833993 18.368782 3.9863167 -6.180552 12.612432 -0.7742367 1.7409799 -12.144447 2.1984074 -2.9818296 -0.805421 -5.1484995 1.1998818 -0.8196034 9.718424 -2.3815286 23.40394 9.892366 -1.2837601 10.683945 2.663483 15.882367 0.3434189 -0.23767069 11.692494 -4.50151 -4.465494 3.6853936 -11.26502 5.821196 8.662673 -6.4298496 -0.5708629 7.3397107 2.7646236 -2.7821417 -5.549538 1.7997473 8.192638 -11.683577 4.263874 -3.3572319 -5.3698664 -17.286444 11.314696 0.0068386644 4.383385 -11.21872 -9.01095 -4.105889 4.3288455 7.3870206 -6.0860457 11.516454 5.6386085 13.170533 -2.9975367 -1.6828457 -3.702101 -0.08706823 3.81902 0.74201256 -0.04280448 7.4088 4.2028575 -2.1803038 -2.0005856 11.79724 0.04281784 -14.846417 -4.3379865 8.040663 0.16683286 -4.659176 6.1701517 1.2801076 4.832534 -7.7376013 1.4524603 -0.17850083 -3.055151 15.546478 -9.878656 -7.3565035 7.00129 10.986702 10.008263 10.052955 5.910716 -15.137348 -2.6675403 7.0875397 -18.633669 17.360077 13.149031 -13.222915 8.646038 2.1932952 6.8111496 -14.113554 16.350584 23.105133 1.9655257 2.3775535 -3.4031422 21.556446 11.538596 -10.164755 -1.1616569 3.4105806 6.893878 25.054203 -13.199156 -6.933583 17.07235 -12.5688925 2.8681533 8.594741 3.7275844 -14.488535 5.76997 1.5260922 6.2104564 18.971855 12.943451 22.659555 -5.546897 -19.367426 0.38493648 -9.055262 -3.7738378 7.462257 -1.0841081 29.89905 5.6131277 -9.789862 4.09449 7.319395 14.43621 8.899119 -4.9189124 -5.7182035 1.4153122 18.885012 17.327503 -5.920075 -7.95734 -11.391445 0.6788075 -13.199348 2.961027 3.3836982 -3.0483987 3.566608 -6.794241 6.3810997 1.9417346 8.170003 8.363926 2.445452 4.2792006 2.344512 8.255987 3.0668602 2.9187603 1.8381392 0.65694356 0.3206454 0.7667938 7.2965403 13.022789 7.7016463 -1.8707464 -4.022043 0.21498938 0.6165467 6.6243763 5.771222 -3.6381075 -6.6052275 -2.247472 -6.091679 10.330826 -4.217283 1.1125352 8.534377 -7.572346 -2.844212 0.5047403 -0.21606688 11.133582 -8.145464 -8.461418 -10.649518 5.5320134 0.28565136 8.1663475 0.3746313 3.7345011 0.8246588 1.080613 1.191176 -2.7309117 11.033105 0.16482665 -16.311155 -7.8537135 -2.5092728 -1.7991853 1.4568878 -4.766356 13.541937 3.899684 -1.497837 -7.37539 -3.0189395 1.2381624 6.47175 4.8884277 -4.480851 8.455514 6.1962166 4.8228583 2.0281677 -14.831544 -7.259692 5.244482 -3.4930234 -8.00445 2.3839993 -2.1445055 2.5426536 -2.8006778 8.297187 5.082563 12.84633 -5.8594427 2.8062286 0.032670863 -3.1263802 0.108973324 19.035215 18.502699 -2.9437916 -9.119935 8.024954 6.8887515 -0.12785682 -1.1449845 3.077991 1.6023308 15.887424 -8.368772 -7.1826086 -1.8651513 15.21064 5.137737 7.2655993 -6.1358995 21.41327 -7.586196 3.3899784 -18.28379 -5.3622594 -2.4699612 10.075708 5.916098	Beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-D-Gal-OH is a glycosyl alditol consisting of galactitol having a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl group attached at the 6-position. It derives from a galactitol.
76965528	-3.3873737 10.280204 -2.9697773 -6.0145526 4.2724233 -9.946474 -17.001017 3.178811 -2.753951 -1.3024402 11.804716 -8.713734 -0.2965635 7.933037 2.641515 1.7127445 -0.23832995 1.8553166 -17.005157 6.8245745 -10.929572 -4.140117 -1.0076578 -9.380906 -2.1620724 1.0677257 -4.4083962 10.843734 -1.3379811 -6.5568337 -3.293915 -5.8668146 9.001586 5.457904 -0.8208229 8.9926405 6.1899366 2.6311688 0.3486368 -1.4116112 -7.173807 -4.592791 3.8578947 -6.575802 -4.545881 -3.349784 11.27347 -9.8994055 -3.2459452 2.7384355 9.157049 0.58314204 11.071834 4.3073287 2.189982 2.4263494 -5.045731 -5.34013 -9.428383 -0.44600227 -1.0240121 -1.1518309 2.627324 6.351439 -1.1295359 2.756617 2.1888392 3.5267944 -0.9848879 4.6439066 1.657872 6.7521744 0.58561355 -0.24288903 -5.2022142 -0.09689386 -1.5572289 7.5647025 12.37399 8.89536 3.0658832 -4.9864836 2.0907023 -2.5543785 -2.8928022 -3.9880824 2.5048423 3.9478958 13.348114 -0.07068059 -2.4738934 -8.989807 2.5576718 2.9268765 -1.2490524 5.6971617 -4.2759285 2.4749842 -8.759933 0.95157 1.2466862 -1.1490622 -9.694396 -6.0393105 1.4357665 0.26246986 1.1163065 -2.6511662 1.6156573 4.698058 -4.628843 -11.479467 -5.1170983 -4.5622816 6.693501 -5.0749207 2.001945 3.6964011 0.18003508 6.021589 5.8479795 -7.461817 -9.689622 -3.0128086 7.6242447 -6.396204 8.949287 6.7055373 2.214751 1.7829944 3.8449578 -3.0086646 -11.974667 8.67493 10.395817 6.5809383 -0.40234745 -5.2470055 7.32434 3.845874 2.6795022 1.1449755 1.1563319 0.8899748 10.846335 -15.343177 -3.0051599 9.349579 -10.135403 0.97456276 10.802417 -4.0146384 -11.5999 -1.1384873 2.3072567 1.21773 10.203165 1.0295119 -1.7312617 -7.077101 -0.4418529 -1.514269 -10.631581 -5.713452 2.2454407 -8.506792 19.75266 5.8197327 -6.101295 -2.534912 -1.8126602 -2.099401 11.394043 -5.988958 6.0761013 -7.9940863 7.528242 -5.0372915 -6.954675 0.050989836 6.8597527 0.858388 -7.339358 -5.1553297 9.5294075 2.4920108 -9.322144 5.5319443 -3.142567 -1.5170151 15.5557785 2.5218992 -2.1919546 -4.32778 -8.154758 -3.4165866 2.2336404 -6.8862414 -3.4196658 -3.9823022 3.3062558 -12.681721 5.6512966 2.8443792 1.9432572 2.8112826 -0.7276449 -3.4374785 8.588811 2.4406912 -6.0240684 9.808717 5.712226 5.0100803 4.280026 -0.0050385445 -4.0369563 1.6399238 -3.9755569 -1.1190989 8.035574 -16.300861 -8.683289 -3.850038 -6.9897404 0.021059848 8.591493 -12.828944 4.6182957 -7.0913854 5.0652432 12.253081 5.345582 0.7347577 -1.2191652 0.8180078 0.99935126 3.6124349 -1.8462348 6.0634274 1.504355 -9.78226 -5.0402255 4.5452385 -0.6432502 -2.4818532 9.4092045 1.9185756 -9.403665 0.48121154 3.428857 8.286625 8.648395 -5.3590927 -8.728982 -4.180775 5.9262815 -5.0606475 0.38044533 -7.796972 1.5953767 1.1269023 -2.9821808 6.9109254 -7.3504863 -3.904542 -3.6628788 1.38651 2.442463 6.4745007 3.6920319 -4.58088 4.112798 10.872199 19.980791 -7.371432 5.7159395 4.913777 -5.5554914 0.66052794 -9.741632 -9.994001 -7.3382926 7.766275 4.7965813 0.64764446 4.443625 -4.833715 2.3140109 -3.0962546 5.021976 8.1424055 4.875479 -10.714881 9.3517275 0.0139562115 1.2795025 5.1413574 0.5696124 1.621279	(R)-isoconazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-isoconazole and nitric acid. It contains a (R)-isoconazole(1+). It is an enantiomer of a (S)-isoconazole nitrate.
13538	-0.51190436 1.1877795 -1.1031247 -0.61254895 -0.30244276 -2.0547407 -1.7074218 0.51407254 -0.8157138 0.54760414 0.6689197 -2.7495306 0.7303747 -0.92677975 -2.1421986 -1.4304663 0.41804653 0.6124846 -5.424865 2.0465739 -0.21567228 -0.9415971 -1.5061272 -2.7079432 -1.197142 0.8590295 -0.3462547 0.68347603 -1.5096775 -3.1293497 0.5625537 -0.508429 0.83920914 2.421544 2.3302531 0.2149082 -0.71948916 2.1452122 1.3104542 1.0914822 -1.0277843 -0.21661067 -1.1289413 -0.39509028 -3.4794617 0.16388062 -0.09325676 0.54647243 -1.6385412 0.30789295 2.4706597 1.1876043 -0.3280474 1.6549246 -0.5440643 -0.07269656 0.7879932 -0.14117719 0.050897855 -2.1790607 -1.4957376 -2.2625928 2.0800927 3.6877508 -1.5988817 1.9229407 1.3948183 0.51185715 -0.8182305 2.1380103 1.2305782 2.48697 -2.6197305 -0.5713402 -3.1617262 0.3632757 -1.044579 -0.07243336 0.5870731 3.3773074 -1.6828595 -0.8316918 -0.8957263 3.967771 -0.057988405 -2.045298 0.3363566 1.3149899 2.138765 0.76510143 -1.1638343 -1.5292029 -1.1168754 1.4524679 -0.058795787 0.5368326 0.81121206 -1.3212489 -1.3890731 1.3889605 2.6902874 1.2592069 -0.65754277 -0.658154 -1.5760298 -0.07306036 0.662299 0.98388195 -1.2684481 1.0332243 -0.1498347 -1.0328848 -1.6856624 -1.1138632 0.5237135 -0.2539958 1.033093 1.8245856 0.9861249 2.0834465 0.48067316 -1.318816 -1.8199153 -0.20881131 0.60055393 -0.91633856 3.2622647 2.1896465 -0.13608354 -0.0038348436 2.5619304 -0.6479514 -1.293458 1.053817 2.6030412 -0.72743213 -0.9024099 -0.13691588 3.4949198 -0.22245617 -0.31092602 0.6915057 2.4924145 1.0929475 3.5341806 -3.198624 -3.0458848 2.7309985 -2.4699883 0.51338136 0.7325665 -1.021724 -1.1566099 1.1492684 0.7404486 1.7003963 1.569893 2.357202 0.591637 0.4941061 -1.2057407 0.13149261 0.07035145 -0.7282419 0.26314473 -2.9104059 4.3274584 1.6565628 0.3975492 -0.69668776 -1.7093911 1.1609745 2.091882 -1.754621 0.56022376 -1.1555305 4.942545 0.5453037 -3.556887 -3.6920288 1.6189581 -1.0141255 -1.1907594 -0.8329616 2.6183465 1.853969 -1.8090972 -0.8054199 2.1436462 1.0456836 3.9729176 1.9096466 0.029109403 -2.1469903 -1.0455889 0.5763319 0.36921966 1.373483 2.174226 -1.3861663 -1.329192 -0.5217318 0.8346782 -0.15483871 0.33170414 -1.1055984 0.73080087 -0.14351124 1.8153354 0.1555419 0.35737813 2.0001435 0.20356128 0.063642286 2.4219935 1.465908 -2.1914198 1.516919 2.8245664 0.48572037 -0.06519894 0.88121957 -1.316546 0.66370726 -3.6563065 1.2111719 -2.4440832 -0.25010452 -1.8039695 2.7462401 -0.50970584 3.2935042 -2.3681145 -0.5522089 0.0005991757 0.9938305 0.80482435 0.07300796 -0.7543828 -1.0357561 1.5194739 -1.2449485 0.3625868 -0.02276127 -0.005876079 -1.5064421 -0.023954362 -1.2439456 -2.025715 1.2169588 1.6153703 1.1926471 0.91534376 1.5723085 -0.781356 0.7144271 2.343264 -3.9347835 1.297825 -0.33666036 -0.7481107 -1.6630094 -0.64527875 -1.8002509 1.5487816 -0.66397536 3.5105135 1.2833519 2.1871552 -1.9550213 -0.68762696 -0.00973925 1.2725611 3.8032954 3.3891451 -0.14738616 -0.2757973 1.4983741 -0.979895 -1.4187478 -2.7614214 -2.3849177 -2.1310666 -0.06232132 2.3672984 -0.48563847 0.21907882 -0.22794959 1.243504 0.066383876 3.9937057 -0.17739552 2.4970984 -1.163895 -0.39960432 -2.931997 -0.23253247 1.4404409 2.8298032 1.805988	3-cyanoalanine is an alanine derivative obtained by replacement of one of the methyl hydrogens in alanine with a cyano group It is an alanine derivative, an aliphatic nitrile and a non-proteinogenic alpha-amino acid.
38355088	-0.73356044 5.4376493 1.696946 -1.7811853 -1.7244331 -12.230257 -3.5036387 2.9482267 3.5175488 5.156734 3.6976788 -6.72655 -3.3999944 10.951717 3.9670284 -2.2879474 8.499519 -2.462484 -18.56569 6.9876246 -6.3904085 -8.455163 -5.3283033 -7.128088 -5.777512 0.26090357 1.3396548 9.179598 -2.1577663 -5.3004646 0.2830537 -0.6244075 4.475015 5.5715322 8.040345 2.7329934 2.4209995 4.8330874 -1.1357015 1.5073619 -6.0839167 1.8587159 1.6252773 -2.669664 -4.353576 -0.041167293 5.251367 1.6924319 -1.0902151 9.727529 6.5271077 -0.6820027 6.8626957 1.82549 5.4185038 1.551221 -2.5252917 0.031018317 -4.044797 -2.9674754 3.08743 -6.1052494 3.4066024 4.957232 -3.3568835 -0.3710931 1.7808589 2.0763469 -0.61123 -1.8331758 -0.32275838 5.732037 -6.0853157 3.8321867 -0.17263868 -1.2879598 -7.443956 7.575926 2.9148884 4.2678795 -2.4514537 -3.77565 0.30709404 2.7220886 0.6175678 -2.293848 8.809985 1.4796525 8.03371 -2.5925508 -0.76735777 -4.708644 0.9684559 1.2381403 0.73616046 1.3113546 3.1504924 4.757619 -3.8586774 -0.38075247 1.733608 0.033931855 -8.199727 -2.0464833 6.160479 0.9623486 -0.5460151 2.4074872 3.2913108 4.6982675 -4.6970396 -2.5207653 -2.1630168 -4.000943 7.7616625 -5.9486217 -0.4159832 2.8155148 5.9633427 7.491779 4.8947706 0.43766677 -8.375441 -0.99650943 5.037133 -11.447129 8.753445 8.602576 -4.092064 7.477911 4.356675 1.8305236 -9.998976 7.1721935 13.935632 2.389864 0.8993118 -2.219769 8.71847 7.8420467 -6.7317076 -0.59344685 3.7809155 5.7004466 16.610813 -9.856085 -4.767224 8.302833 -10.108094 3.1017592 9.106496 -3.2963016 -14.526528 4.562923 -1.7488875 3.2642639 8.709819 6.408193 10.107511 -5.9530497 -7.5852656 0.26328677 -7.8569703 -5.5175667 2.5012684 -2.3946362 19.320461 5.963361 -5.167153 -2.5646791 3.1978114 5.7567782 7.2045336 -2.6618233 1.0105977 -2.6602657 9.555008 7.025678 -4.514229 -0.2311849 2.476501 -1.5099342 -6.334045 -0.2968753 4.1989746 -2.641098 -1.5674005 -1.697339 -0.34834376 -0.34306246 7.403358 1.0218108 0.6108866 -0.685079 -0.53731406 5.8332047 0.45206267 -1.9897784 -0.47990867 0.795599 1.9512304 -5.3090286 3.3726904 5.198408 1.4214637 1.1639607 -0.6266836 -3.1516223 5.408944 4.1666737 4.2832084 3.8026352 -4.0016813 1.7406088 -0.7005596 5.777295 -3.1128197 3.8386395 3.3014908 -4.7380958 0.5394766 -7.09521 -2.9702787 1.8562089 -7.6819606 -5.4635954 -2.0431552 0.139386 3.6317935 -0.46590778 2.4882853 5.81794 2.3600914 1.4845548 -2.7487972 -1.1135371 4.5650244 1.2532847 -4.0890574 -4.153552 -0.8265382 -4.033988 -3.1314237 -1.5414524 5.4708567 1.9139402 1.0622846 -2.7111604 -4.8735857 0.9946356 3.509668 8.43739 1.2925438 2.6364229 -0.75979143 3.2247074 1.4009268 -9.489029 -3.3398252 -0.6354456 -3.6538978 -2.1932786 -2.3166184 2.1620746 -2.5288422 -2.6340153 3.5574048 1.2600074 4.440408 1.3155358 2.6406574 -0.6641411 0.6877048 4.310637 14.242917 4.1471944 0.32510546 -0.13710898 0.43816525 1.8709505 -4.0992866 -5.0439177 -5.734533 2.6459377 7.1853027 -6.3526936 -2.3632295 -3.5826888 9.273375 3.1179354 4.7117476 -0.5460588 14.920774 -4.992709 1.0150828 -9.88342 -0.87302756 2.52924 4.3850436 3.7325706	Bruceolline F is an indole alkaloid that is 1H-indole substituted by a (2S)-2,3-dihydroxy-3-methylbutyl group at position 3 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a N-glycosyl compound, an indole alkaloid, a tertiary alcohol and a secondary alcohol.
7015683	-0.81423104 3.2712455 -1.3810631 -5.277795 -2.6687677 -6.0713224 0.77246815 2.4677954 -2.4566092 -0.1683037 2.3757007 -6.8705907 0.40018582 -1.6366177 -1.9302921 -2.8354652 -0.8528805 -1.0257407 -6.69133 3.7427711 -6.0211215 -5.5439544 -1.9714139 -5.252509 -2.866927 1.6103318 2.1598275 2.2416322 -2.6870546 -5.2229943 0.47966325 -2.7345638 1.2035125 6.04088 3.541131 4.277686 -1.728456 3.2937186 0.14342704 6.5824695 -1.8016539 0.06904593 -1.6552578 -1.7123127 -6.507963 0.55610853 0.08166971 2.0818293 -2.3486078 4.626521 4.144652 2.0175633 -0.10321391 3.2743378 3.6618052 0.7695937 2.3723853 1.01839 0.20273784 -2.5610693 -0.77157986 -4.6882315 4.9895463 5.717924 -4.464113 3.449067 4.4387193 3.0882676 0.42132282 0.68946755 0.80395675 5.1958747 -5.954979 -1.2267437 -2.9724932 -1.56322 -3.7181275 1.0578538 0.30593532 5.579509 -5.103375 -2.4965966 -1.898981 4.7669353 3.3083797 -3.6718993 -1.067776 3.4462452 5.0645227 -0.17979637 -1.1187627 -0.21971735 -0.7879107 4.1115637 -1.0360272 3.0940185 0.9124514 0.027586013 -3.5641618 0.9490768 2.2504983 0.73658603 -2.6933482 -2.6595707 -0.92044854 -2.2257667 -3.5651007 0.21321547 -1.7975285 2.9753697 -2.8165643 -3.5145235 -4.857769 0.6077593 -0.035567686 -1.4708616 2.016991 4.25775 1.8017898 4.749036 1.1403865 0.42066118 -3.6679945 -0.81306964 1.6725419 -3.8287895 7.4231477 7.051138 -1.3211193 0.08593798 6.723945 0.8235996 -4.4211593 3.2177231 4.574974 -0.8757175 -2.0752144 0.78601056 10.266476 -0.85024786 -1.825742 -0.58888793 0.24400845 4.1829805 6.607615 -8.266295 -2.8609471 3.192944 -2.936052 0.48832807 0.59845364 -1.8305281 -5.449762 2.5999255 0.50147605 0.0842775 5.122755 3.0507925 4.8122735 -2.186372 -5.538747 0.47184494 -1.5915179 -4.4262605 0.04558611 -4.644112 7.6241994 3.4800372 -3.1320262 0.34988663 -1.2941562 4.3638144 1.5078561 1.4422756 -1.5147488 -2.5910237 8.671959 6.1993537 -7.000359 -8.509081 4.213307 -2.071664 -4.8233457 2.8577387 4.9037046 3.492844 -2.6588488 1.1044253 2.640581 4.098121 5.372055 5.347879 2.4630165 -4.6612988 -0.7196161 -0.46199644 2.3567355 3.0108895 1.5805424 -1.9203489 -4.2342267 -0.018318683 1.480939 3.288223 -1.4194386 -1.4305263 3.773984 1.4574453 3.181522 2.5068123 1.8381776 -0.2628118 -0.3875187 -0.06261414 2.7296023 2.24074 -5.035556 -0.6098128 4.2280507 0.5761605 -1.3222489 2.2846088 -4.136433 2.6127994 -7.8251753 0.7303715 -3.0920103 2.891266 -5.1056314 3.829579 0.79155314 3.7167997 -5.594691 -3.203034 2.5513763 1.436347 2.8490248 -0.05527976 -1.4807618 -0.6137633 0.18911406 1.2858053 0.27687088 -0.09756148 0.8905731 -3.003296 -1.3318291 -1.4714477 -3.6105313 0.50746214 5.3228855 1.6464962 -1.4553891 2.4414372 -2.1612494 -0.06422822 4.801811 -2.0292726 1.0924253 0.5841855 -0.008225646 -4.4017367 -1.0813578 1.0356926 1.3897421 1.3240817 3.26479 1.1757398 3.99744 -3.6902013 -1.8427953 -0.4726452 2.0057433 3.1760232 4.887521 -0.28614303 -1.0554197 -0.059615985 -1.6711842 -1.9064066 -4.8953333 0.77637136 0.9849628 1.8790224 5.229581 -0.95055264 0.15635604 1.0439624 3.3796644 -0.7205523 8.16354 -2.3563616 4.257742 -4.1011124 -2.6823282 -6.2139387 -0.28522494 -0.11145601 3.4365246 2.099695	Gamma-Glu-Val is a glutamyl-L-amino acid that is the N-(L-gamma-glutamyl) derivative of L-leucine. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Val(1-).
6287	-0.39756918 1.4351665 -1.2953852 -1.8896593 -2.5443287 -3.1975973 0.054257423 -0.023546651 -1.3201299 -0.40911922 1.2239877 -4.1312885 0.20317891 0.353464 -1.1722219 -0.6689222 -0.8770331 -1.2237341 -4.0595193 1.964691 -3.12892 -2.4662783 -0.69349295 -2.1224267 -1.9248211 0.2743624 -0.04649376 1.7647198 -0.6524419 -2.1194024 0.69351757 -1.1201414 0.05582793 2.972812 2.6958086 1.7106104 -1.3117343 0.9573172 -0.4085492 2.6176283 -0.8367905 0.34653687 -1.1708102 -1.5047699 -2.711193 0.068095185 0.3358527 0.8627983 -0.61895204 1.9975305 2.2033458 0.93714863 -0.7692225 1.1520816 1.0654564 0.8973909 1.3139913 0.36282673 -0.15146047 -2.0080109 -0.9399047 -2.9184072 2.5249715 3.8657906 -2.4150915 1.5645963 2.5844467 2.2320662 -0.6061602 0.08780413 0.17927936 3.2183714 -3.379895 -1.6197844 -1.234941 -0.9551967 -1.9425174 1.1981472 0.27754205 3.4508197 -1.8084816 -0.17093733 -0.92978394 2.8507314 1.3491542 -2.5268393 -0.43519124 0.9740491 2.949253 -0.19616225 -1.2190571 -1.3162688 -0.86335486 1.4796015 -1.0132488 2.7198405 0.08747594 0.89359665 -2.0651233 0.3242056 1.5470027 -0.43325052 -0.68387324 -0.748603 -0.10771566 -1.4447063 -1.8027514 0.59520006 -1.5005883 0.45045316 -0.43526682 -2.7285905 -2.3601 0.057012893 0.35671702 -0.5899552 1.5233424 2.1491647 1.0672833 2.073414 0.04827267 0.2915216 -1.8819313 0.27101952 0.067851454 -1.6364955 3.393386 3.2111318 -0.6987466 -0.90271705 3.2451892 0.120493665 -2.5423033 0.8124687 1.9919674 -0.26800054 -1.1647807 0.8323929 4.5260687 -0.5712718 -1.2828209 -0.2937843 -0.8599001 1.1850863 3.0706346 -3.982291 -1.5910155 1.2830157 -0.845115 -0.0019792123 -0.31205416 -1.277489 -3.3465273 1.6886787 0.8539879 0.05660116 1.7456234 1.3869205 1.1723397 -1.2358826 -1.0418341 0.041965365 -0.17131461 -2.4004762 -0.7363827 -1.6963133 3.5091407 1.7387307 -0.6574409 -0.5004771 -1.3008288 2.6135972 0.73577315 0.96337897 -1.0526342 -1.4024559 3.7061105 2.528226 -3.030095 -4.05443 1.5209019 -1.0973406 -2.1726317 0.60501647 2.4353406 1.4412117 -1.2893761 0.6180793 1.6384966 2.009105 2.3836827 2.2992804 1.4380324 -2.5773942 0.36211383 -0.69672155 1.4566761 1.1860316 0.6126328 -0.8711494 -1.4532108 0.88228524 0.7967958 1.3105824 -0.4179813 -0.28012836 1.7399186 0.02891884 1.7155603 0.5024488 1.2722508 -0.7983383 -0.9850501 0.9909715 0.82257557 1.404156 -1.3647332 0.55955714 1.8552305 0.3937912 -1.0771523 -0.23604248 -1.733469 0.88687456 -3.8287168 0.26881602 -2.0223982 1.0201936 -2.2218022 2.2081826 0.82639265 3.0275302 -2.1608984 -1.2693515 1.6322477 0.22911522 0.9054332 -0.24570319 -0.4230724 -0.8275494 -1.0351554 1.2692025 0.8812537 0.41332367 0.17107008 -1.0848745 -1.2975632 -0.63394374 -1.6663122 -0.6649665 1.9224128 0.6344279 -0.873351 1.4140544 -0.7610395 0.46335524 1.082746 -0.6512387 0.7288531 1.38223 -0.38821954 -1.0581166 -0.6054338 0.84446543 0.82322365 0.9817775 2.035563 0.34354156 1.2908187 -1.4601464 -0.46407813 -1.0141379 0.03786847 0.92353225 2.4874196 -0.4058368 0.4411326 0.12331961 -0.7230833 -1.2477944 -1.9653999 -0.30844417 0.02036263 1.5001903 2.3281567 -0.6854416 -0.32529056 0.76337534 1.0212728 -0.38282824 3.5883815 -1.0875782 2.0135388 -3.3346953 -1.9431326 -3.3253393 -1.2926675 -0.036015358 0.828657 0.7879754	L-valine is the L-enantiomer of valine. It has a role as a nutraceutical, a micronutrient, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a valine and a L-alpha-amino acid. It is a conjugate base of a L-valinium. It is a conjugate acid of a L-valinate. It is an enantiomer of a D-valine. It is a tautomer of a L-valine zwitterion.
70698279	-2.0447023 0.8347193 -0.6137856 -1.7256867 -0.5947047 -4.17745 -2.556995 -0.37068957 -0.19530022 0.9051897 6.715257 -6.463241 0.39764494 7.2855253 4.1009474 0.33129466 4.1170044 0.09387104 -8.537173 4.42381 -0.76675713 -4.3659782 2.0319898 -3.8706026 0.00665538 -1.0392247 -0.08457479 7.269675 -1.2357547 -2.205288 1.5550364 -2.9055436 1.9658788 4.23528 1.4222331 3.6824565 -0.16040713 2.636843 1.1863116 0.05587522 -0.5445812 2.0330124 -1.9990752 -5.6604376 1.6542573 -3.1006112 3.6761973 -3.7043574 2.3902588 4.9271746 4.0133224 -1.073587 2.4007764 3.7447119 -0.17660455 1.6157186 -3.1566892 -2.4078093 -2.7338414 -2.6019056 -2.418096 -3.2709174 -1.7189498 4.1267247 0.118782856 -2.566169 1.9603683 0.9789846 0.35980535 4.035735 1.5942332 -1.4380581 -1.4509442 1.4674324 -1.7096514 -2.1421402 -5.5861993 6.6082044 5.197014 5.271073 -1.5766674 -3.6425443 -1.709616 1.153832 1.8209286 -1.3087018 -2.7171936 -2.5664716 7.840248 -1.201313 -1.9007559 -1.447303 1.0466857 1.008731 2.1396239 2.7922006 2.698081 0.37692478 -0.8115046 -1.1476057 1.1783695 -5.2124977 -5.135685 -2.4372263 1.0218077 1.8742471 -0.58911103 -4.6898212 1.1191478 0.94058836 -2.5408392 -1.4851903 -4.4268875 0.08671169 3.822434 -0.76760197 0.88118756 0.32237267 0.7971198 3.293734 3.688923 0.10914277 -2.1708817 -0.67143065 4.4736133 -5.2793365 5.2567186 3.0992131 -3.6024952 2.3509037 2.9718366 0.526905 -7.1494412 3.1167662 5.7468853 3.022879 -0.43886346 -0.65055245 4.5354834 5.1150355 -3.4232597 -1.6301904 -3.7983034 1.8373165 5.6887746 -6.331579 -1.755635 0.799433 -3.0554035 1.8141389 3.3690023 -0.58396685 -9.613544 2.2888312 -1.6368974 2.8288543 5.088008 0.99944925 2.2843077 -4.6341333 -5.4448104 0.51322025 -1.3559811 -2.0079262 5.724993 -3.800213 7.5170436 5.5282826 -4.1730537 -2.095364 1.8549123 2.6959064 3.8105102 -0.243577 1.055358 -0.36899722 3.6054504 3.6068945 -3.3244305 -0.5317562 2.9229817 -0.8708351 -4.870796 -1.7797666 3.6980572 -2.6387835 -4.6581826 2.9338396 0.0697051 2.3947034 0.9171902 0.31270313 1.6355844 -0.63555324 -2.9579237 -0.17105782 2.544019 -2.0239902 0.15707345 -0.5376111 0.39681822 -3.0923219 2.026503 2.9979465 -0.24993774 -1.3189267 -0.25267988 0.22204812 2.6669643 2.7076626 -2.4996958 2.3023427 0.1659659 -1.761237 2.8939912 0.068719335 -1.7523417 2.2865412 0.8151189 -1.4532585 2.193498 -2.1180553 -3.5723891 1.4440086 -5.7124343 -0.6229022 3.60616 -0.23643358 -0.29577044 -2.3552568 3.802146 5.365097 -1.9805046 -1.9272218 -0.69529724 2.0270922 -0.5151663 -0.8510066 -1.2244095 -1.9641919 -0.048036434 -1.4145865 -1.1152619 -0.28369147 1.7540028 -1.2864677 2.173296 -0.055432536 -1.1688318 1.1835923 0.026665635 2.7602067 2.8953464 -0.43845463 -2.236885 -1.7051225 0.22890843 -3.7488985 1.5467155 -2.4720309 -0.5587836 -4.502412 -2.618312 1.3694499 -1.8763698 0.6968498 -0.5309289 1.3999323 1.1679457 2.0854704 2.746765 -2.907911 1.4289156 6.1098003 5.157353 -1.7190485 2.7532258 2.2192378 2.424551 -1.025975 -6.6858387 -2.5784733 -5.2183785 3.4775379 5.0539174 -2.9462469 3.9160025 -0.5210441 3.1034768 -0.47660062 2.4885032 0.60205305 5.2059727 -2.3152015 1.0998653 -4.1965337 0.43273562 -1.0699743 1.7432123 4.6158547	4-hydroxy-5-propionyl-1,3-di-O-methylpyrogallol is an aromatic ketone that is propan-1-one substituted by a 2,4-dihydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of resorcinols and an aromatic ketone.
118987335	4.661738 9.503291 4.920298 -13.523676 1.0095437 -8.918976 -6.9468164 8.909477 -10.042816 7.8368716 12.22296 -12.482344 4.3148775 -5.047401 -2.4669518 -7.3126035 1.3088431 11.778054 -17.448408 -0.8117137 -7.0167065 -4.278554 1.6426418 -21.699995 -5.1133375 11.626771 1.1570174 17.272423 -10.544075 -10.493948 1.9816389 -9.768026 -3.6391504 9.689975 15.48928 10.602081 -7.8250837 23.4513 -2.7570496 11.936866 -2.6920543 -15.710156 -1.9380344 -5.9543447 -17.71496 1.0369315 -4.1516523 7.148673 -2.8101482 11.695756 13.364191 7.5214615 11.400517 9.66367 7.6059403 -13.218627 1.6971741 -1.7597967 0.32615024 -6.271644 -2.8946483 -18.64516 0.70648986 22.819555 9.481151 1.9935727 0.5283497 -2.654943 9.015307 -5.4871163 0.7052469 -2.035045 -9.104248 9.64586 -4.4526067 1.7313654 -3.939676 12.722405 4.4817743 3.3391929 -11.843638 -1.7350149 1.1447239 13.636467 4.146815 -0.08646025 5.2463193 5.871517 22.520697 -12.9176235 5.238926 10.029265 11.879289 -2.4674873 0.18183264 -2.4418802 3.5077965 0.01574484 9.820615 11.251766 9.421785 6.8993335 -9.626249 -1.957533 -16.532187 9.188415 2.5566843 1.2407874 6.956703 15.809384 -8.028274 8.120773 -16.490673 -4.337327 0.8537265 0.5905429 -6.3434787 8.309463 11.372192 16.531225 21.73394 5.286712 -7.1200504 -1.1003097 9.135053 -29.375088 14.058586 21.614231 0.5080948 14.206998 20.410053 -12.640764 -7.5634174 8.100507 14.3785095 -4.9894767 6.8086796 5.3461018 24.361444 2.6097713 -12.288367 1.9167786 1.0153316 8.221042 19.422226 -28.74993 -8.527869 19.321468 -16.296131 1.8244301 3.7489815 -0.20504056 -14.347351 5.0893393 -8.065954 6.237422 9.539561 18.831575 28.36255 -3.3461943 -20.61367 5.2272625 -8.99638 -13.226458 13.97834 1.5814028 10.510856 17.510704 -9.769644 14.080595 8.191406 15.352115 -2.7888148 3.351992 -4.6637535 -0.42853975 24.644674 9.1628 -21.12213 -20.691748 2.0885384 2.7076623 -8.762301 2.8822067 12.729295 7.9995503 -4.1892047 1.3139889 9.339808 15.094887 3.38491 24.264849 -3.3585467 -1.5468253 0.54925835 3.1606297 5.377433 12.217458 9.444716 4.2246366 -10.814324 -0.43862045 6.471032 5.917102 4.0870123 -12.654163 1.5381134 -0.689546 1.239037 1.6680691 -8.93045 0.01713147 9.962518 -17.59334 1.4335151 -3.0376873 -9.679178 -5.543951 17.3542 -6.4991417 -6.3947625 13.614775 -10.730126 10.207852 -33.03146 5.7466493 -10.297426 1.214752 -11.300669 11.970868 3.8768826 4.1031003 -8.463663 -10.202796 2.8936474 1.7324321 21.766165 -1.1440345 -10.284791 -1.6296364 -2.8449214 -4.466936 5.897264 -4.7586055 4.729912 6.6960783 2.8180897 -3.319661 -7.4630976 16.751053 12.291519 -1.8119652 -2.7940817 2.162978 4.8763914 -6.937686 13.281192 -13.154219 -12.227059 -7.5589805 4.08082 -11.021527 -1.6923966 -7.6011333 10.283442 0.43431753 2.3027081 -9.944448 14.121437 -6.578076 -9.481558 -6.7501225 2.2800488 4.9281006 1.6482779 23.071062 -6.904943 -7.1584487 13.697848 -7.8907604 -10.568707 1.5292941 -6.1943583 -3.5410485 15.719471 9.617934 3.2479877 -5.850005 12.480298 11.51574 14.4297285 4.5134397 11.659027 -1.3352588 8.103473 -11.4820175 9.559225 -0.32760018 6.0712633 8.873505	1,2-di-[(11Z)-octadecenoyl]glycerol is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as (11Z)-octadecenoyl. It has a role as a Mycoplasma genitalium metabolite. It is a 1,2-diglyceride and a diacylglycerol 36:2. It derives from a cis-vaccenic acid.
4229702	-0.22511014 3.2506278 0.50789624 -4.132 0.6359422 -5.004929 -2.9388247 3.531183 -3.6699789 2.3126853 2.3824306 -2.1808212 1.094823 -0.763066 0.6454438 -3.6282594 0.6336017 0.3788794 -3.7964149 2.5648832 -4.8760476 -3.0884879 -1.6486119 -5.83879 0.4685856 1.518513 2.1182797 3.0203905 -1.6992824 -4.9120445 -2.620164 -3.415356 1.2622296 2.1336153 -0.1779222 3.430106 2.0085475 3.84819 -0.055827193 4.870008 -3.6894739 -0.101438105 2.3043072 -1.0742345 -4.2243714 -0.614957 2.7619982 -1.276697 -2.1084056 2.013906 5.0511413 1.2530726 2.8765085 3.1408374 0.41892233 -1.0368925 1.0765157 -2.8821077 -2.5797284 -0.25797495 0.38356176 -0.39152664 0.79158646 1.1011407 -0.7219116 2.0127988 -0.107682794 -0.490982 0.29334852 1.1045737 0.3356667 2.9738235 -3.1618543 0.6118372 -2.2250779 -1.0436807 -2.085522 0.76683843 0.6631493 3.2330987 -0.35597146 -4.191581 -0.41109917 0.8942262 0.16718647 -1.4002625 0.17547815 0.83063185 2.2136004 -0.27227023 -0.5588669 -1.2302924 -0.2649317 2.404958 -0.06112936 0.6243998 0.23085907 -0.7643001 -3.762665 -0.634036 -0.1424734 -0.66059303 -3.0251217 -2.571681 0.2018469 -0.31625447 -0.25574392 -3.3789506 1.0111247 2.0080597 -2.3507028 -2.510251 -4.1818705 -0.777555 2.7569644 -2.0691085 3.3851523 0.8972039 -0.20001411 3.0747771 2.2374206 -1.5117823 -2.9827867 -1.1107068 3.5119724 -4.435283 2.75946 4.362881 1.2734523 1.1414095 4.9558434 0.040612876 -3.4158373 2.3771124 3.036871 1.0186117 -1.422201 -3.0082483 4.4735694 1.2008138 -0.71195996 -0.33777422 0.3639497 4.168154 6.521475 -5.367183 0.08103795 1.7936532 -3.1997519 1.4927523 5.310426 -3.0333009 -5.4943204 0.23382063 -1.3699074 -0.009119612 3.7370665 0.9189198 2.812228 -3.7709491 -4.6796 0.03944087 -2.5634944 -3.07142 2.6756258 -3.6076012 6.068926 2.1121736 -3.2956905 -0.32489628 -0.93926275 -0.19270033 3.833186 0.78640175 2.1788282 -2.5678384 4.179354 1.8534768 -4.4455256 -3.522175 6.752356 -0.075247236 -3.369945 1.2421936 3.1433616 1.2955815 -4.0588655 1.8341897 -1.124943 1.7772579 5.3886986 1.0812013 -0.13845664 -1.883273 -4.202608 -0.44057393 2.42986 2.314138 -0.018335342 -1.6290574 -3.0336087 -4.7695465 1.3524125 3.1874795 -1.0564839 -0.7888456 2.0241263 0.6884312 3.2520597 3.2067606 -0.4103105 2.667765 1.0898347 -0.36028066 3.470812 0.19171052 -5.2565317 -0.9478062 0.69162965 -0.96059304 1.3438967 -1.2669675 -3.7931235 0.4394752 -5.257436 0.84092736 3.3150399 0.73639774 -2.7482917 -1.3128885 0.05732753 3.7027783 -1.8398316 -1.9581645 0.20179242 0.33472914 0.6106638 -0.7853754 0.49417177 0.53725624 2.0676398 -1.3612835 -1.9716698 -0.1731961 0.72369254 -3.0159018 1.1345679 0.12182543 -3.3061776 1.5553904 4.0100083 3.5411952 0.53106046 -0.71453387 -2.8487933 -0.20564434 4.426826 -2.3746407 0.29147878 -4.285382 0.5511842 -3.7969515 -2.1416435 0.79538345 -2.5924323 -0.46467334 -1.0453016 1.2896492 2.2672298 0.61951846 -0.6732888 0.53614235 3.768183 5.802726 5.5780015 -2.6675367 0.8879274 1.8245795 -2.0159702 -0.65671355 -4.2746153 -2.6584764 -2.281462 1.8379676 3.6054647 -0.92329687 3.299385 -0.060502794 3.3617914 -1.8263304 6.1119123 0.0331956 3.7407427 -1.0235201 0.25139484 -3.8907657 1.2833338 0.85829437 2.5914695 3.173874	Phenylacetylglycine(1-) is a monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of phenylacetylglycine. The major species of phenylacetylglycine at pH 7.3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a phenylacetylglycine.
135450597	1.6230309 16.246136 -1.816875 -1.4797397 4.720314 -18.444437 -4.265239 11.077797 8.040866 4.5634937 8.23342 -10.710637 -2.3549623 13.566054 4.6974254 -4.27382 5.396709 -1.1286333 -25.245459 11.627252 -10.696551 -11.223447 -13.127368 -6.973253 -9.7659445 -1.088899 -1.6476535 9.745771 -1.4151943 -9.89853 0.80159855 0.65299666 4.7167325 8.331089 13.652815 4.6164207 3.0564475 9.870863 2.1160471 -4.500319 -7.0069447 6.1370497 -2.9956062 -6.271432 -9.652761 -1.3304776 6.2156367 0.6700638 0.45121258 6.6677666 14.362767 -3.5532422 6.5915956 7.85284 8.776027 -5.2170873 -2.277873 -4.0992513 -10.093081 -5.4141846 2.0999618 -2.845853 5.9342365 8.30753 -6.7112484 3.3509603 1.3626766 3.7194943 2.4807937 2.4534698 0.8029064 4.527088 -13.915635 4.0057096 -1.7624404 1.2442898 -13.995892 11.489242 5.921776 8.87182 -3.1210048 -8.417608 1.4101521 5.7981424 -3.3653936 -2.5100546 8.801701 2.2309427 10.323637 -7.3361545 -4.638 -5.029838 3.075774 2.0521047 -4.07238 -0.06071168 8.68544 -2.7090554 -0.5496587 -1.3128879 2.9569204 1.081148 -13.34059 -1.8691605 5.6416407 -1.8962471 4.683742 -4.3194537 3.4742613 10.17475 -9.199278 -4.117683 -4.997563 -2.6778028 15.025615 -4.7383575 1.538716 2.054302 10.12197 9.150037 10.389635 -1.5284129 -20.339472 -2.085486 11.285056 -13.27983 20.74451 8.073043 -2.2932055 11.4044695 7.4558077 2.953775 -15.67619 14.009154 21.7796 3.0921803 5.842394 -3.9191413 13.7862215 15.352764 1.0285147 -4.579837 0.909502 8.916013 19.785774 -9.253627 -4.731138 17.31388 -15.873626 2.5997446 14.565947 0.33675465 -23.181997 1.3919945 -3.0251813 3.3970442 16.237774 9.260374 11.856945 -10.779126 -7.4307513 -1.4154322 -18.247673 -3.5915759 6.1166162 -10.0680065 25.963648 8.171775 -9.662453 -5.2103896 4.4222918 2.360498 13.407422 -5.893195 2.6142318 -4.1246605 12.138308 3.6776168 2.567096 3.0298512 -0.13165347 -1.4806993 -4.2546625 -3.282414 10.010444 -3.182773 -2.5682607 -2.221444 0.30209818 -5.6041503 13.443885 2.5306695 1.5210775 -2.6661196 -5.878133 3.5659764 2.6425576 -4.8467 -4.3256726 -1.3491693 -2.8161886 -10.636 8.474994 11.508099 4.7638164 5.1858416 2.2287412 -4.2669835 10.045252 10.129823 2.7659113 6.282762 -0.8691156 6.55147 2.224874 8.319377 -0.31859428 6.795745 4.034383 -4.0580893 -2.5906591 -15.751158 -7.565051 2.075851 -9.512823 -8.24371 -0.6238637 -4.267098 4.768882 -4.8718667 -0.9463328 10.511319 -0.84585667 -0.22952603 -4.299914 0.69235516 8.546479 -2.193212 -1.40385 -3.2224917 2.0236104 -6.1117935 -4.4138355 -1.7349541 5.5368667 -3.5954883 2.1991577 -4.9399295 -1.9551191 -0.5875757 7.0709157 6.3633256 4.9872966 0.66602 -1.948589 7.6133666 -0.10006494 -15.824484 -2.5922391 -3.1133864 -4.4039106 -4.607141 -5.170559 2.2657778 -1.6587232 -3.5616436 2.1301801 2.6797187 2.645917 0.97029084 3.5081234 3.9430482 6.9141088 -0.86995596 16.644554 1.1486069 3.4061694 -6.610083 0.7047813 2.0858207 -0.40973544 -10.482556 -5.530237 4.0389824 6.193168 -10.144055 2.0838234 -5.897673 5.1755486 -5.558708 4.5466437 -4.2987385 12.278874 -5.644091 2.0358756 -9.207252 -3.571142 2.4115713 1.0247973 6.4954553	3'-MANT-GDP is a purine ribonucleoside 5'-diphosphate that is GDP substituted at the 3' position by an N-methylanthraniloyl group. It has a role as a fluorescent probe. It derives from a GDP and a N-methylanthranilic acid.
232	0.021477759 2.9130027 -4.010617 -2.3175263 1.2622344 -5.2246146 -3.5262084 2.2928276 -4.184328 3.6175976 2.2502372 -7.9953127 0.3406948 -2.6827307 -1.9727136 -2.5352108 -0.023848295 -1.3167055 -7.7238493 2.2266452 -2.627323 -1.5277883 -1.9254599 -4.208362 -0.6964294 1.6879406 -0.58712816 2.2680194 -3.6368332 -4.3117485 -0.42364308 0.18370344 0.8149245 3.7026517 2.1020706 0.56861067 -4.254398 2.6143453 1.521693 3.988798 -3.0311918 0.067642055 -2.32749 0.12741622 -5.8335986 -0.47731322 -1.7328527 0.07201013 -3.0740488 2.4644597 1.332271 0.8680908 -0.119552776 1.7077239 1.8511027 -0.260356 -0.90082127 -0.93531126 -1.3541706 -2.767224 0.52269316 -3.4593182 3.4386754 3.7117014 -2.0362928 3.1060755 2.500101 2.4103935 -1.4930538 1.7879344 2.892114 2.3039932 -5.265993 0.24155234 -2.2205517 -1.3711022 -1.1429653 0.56399 0.90391695 5.3470216 -4.0395417 -2.8530755 -3.9272232 4.6667213 1.5605433 -2.2518256 0.23459727 2.5665994 3.939023 -0.2521758 -0.96029246 1.327771 -1.7940935 1.8816048 -1.362999 -0.14898428 -0.55190665 -2.9191422 -0.49173614 2.2481039 2.8874083 2.1417494 -2.6975913 -1.3264433 0.4462181 -1.2309022 1.5010849 0.5495716 -0.77125335 1.860886 -2.3477035 0.809137 -3.5423896 0.72904485 2.201351 -2.2126317 2.765686 1.0414351 1.3432385 3.5157342 1.0084399 -0.43047577 -3.3708904 -0.0070760986 -0.53733706 -2.2555466 4.2869983 5.678417 0.68097824 0.26350302 5.7777495 -0.805812 -0.73870605 3.1558442 1.971061 -2.6796503 -1.1884649 1.1968901 6.627871 -0.6544023 -1.1034008 -1.072375 1.8625929 2.1799052 5.980272 -4.501801 -3.2272995 5.242301 -4.608142 0.7692704 2.3123493 -0.09749037 -1.0280747 0.4698347 -0.050133843 1.6756576 4.426717 3.9316263 3.8306332 -0.62064016 -4.052212 -0.3949958 -0.8552886 -2.6455343 2.3595498 -2.9330032 6.4681706 2.3944497 -0.9731124 -0.6292756 -1.7446557 2.282454 1.3800607 0.34276268 0.34311217 -1.772176 6.4639273 2.7291105 -4.982977 -7.0942354 2.5330617 -1.6468441 -3.8479936 -1.7994576 4.2447767 3.0434482 -1.4873048 -2.2878456 3.855324 2.9462712 6.06361 4.405865 1.0200806 -1.5127683 -4.1398997 2.4160974 1.4777849 1.7222067 2.3017013 -1.4973392 -4.336838 -3.2162015 0.45842564 1.7893646 0.51254416 -1.7563803 1.957579 1.50263 2.9236584 1.9869702 -0.6543669 1.9625874 0.8894089 -1.8424058 2.0080545 1.2458719 -2.3817983 -0.5018688 3.561498 -0.060692534 -1.0533184 -0.42934352 -1.9136724 2.5703046 -7.306012 1.5773919 -3.4323485 -2.2684946 -4.9388433 3.2263777 -1.2731794 1.6027306 -4.032114 -1.0926197 0.4071282 3.04264 3.3229575 -1.0022085 0.60613 -1.5204875 1.1546531 -0.09541572 0.029014066 0.83068234 -0.5624633 -2.316186 0.9069106 -1.0673337 0.058327496 2.6735287 3.8720033 -0.28628093 -2.2178152 3.5393472 -0.19644323 3.2639527 2.6269178 -5.157214 0.20760714 -0.41557437 0.85711503 -3.6278505 -0.57009935 -1.5175384 2.6448388 0.2846321 1.9929031 2.8059964 2.670894 -0.94267094 -4.679942 0.20341447 2.3795826 1.4549003 1.1793323 0.8829665 -0.5372384 0.011263281 0.3944658 -0.6433723 -2.2277546 -3.6063082 0.21768796 -1.6344119 3.8758316 -1.9647703 1.6209321 0.010044679 0.86472356 -1.1009812 4.2845187 -2.4106452 1.8243525 -0.9176471 0.21618477 -4.029259 1.8356009 1.4870054 2.4900355 3.1526449	Arginine is an alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group. It has a role as a fundamental metabolite. It is an alpha-amino acid, a member of guanidines and a polar amino acid. It contains a 3-carbamimidamidopropyl group. It is a conjugate base of an argininium(1+). It is a conjugate acid of an argininate.
5036900	0.94654405 6.2691116 -4.740154 -4.611226 -0.072461605 -5.763969 -8.013813 5.56639 1.1597043 1.6963899 10.074332 -13.505514 0.9191023 18.648567 7.171247 -3.4064496 7.543363 -1.1022912 -16.648687 4.6795287 -3.8675332 -8.134999 0.3391072 -5.001651 0.8469049 0.49420056 -2.1971433 9.414785 -3.1639893 -6.5129066 0.6366868 0.71400774 5.149255 7.8046556 1.4186085 7.54635 -0.1258417 4.639117 2.2135 -3.6945922 -0.10401015 2.1756856 -0.6092969 -10.976637 1.0474392 -0.47928548 11.1352 -4.2427917 4.6684113 8.91996 6.7819867 -1.9383464 2.6737978 6.778011 -1.6085203 1.3926066 -5.343927 -7.31316 -3.5484436 -1.2083713 -3.3381324 -3.3703234 -1.2097142 -0.27785712 -3.4772441 -1.8239986 1.2822089 7.075424 -3.1084023 4.794203 5.759516 -2.1394172 -3.635854 -3.1106896 -3.5068123 -3.3384619 -8.162906 12.034103 12.557679 10.591584 1.7565758 -5.764656 2.43988 2.8125668 -0.27521193 -0.022827163 0.21970639 -2.214697 10.0860405 -7.1160283 -4.1396904 -5.964774 -0.9746549 -1.6754605 1.9834057 3.110632 1.7477107 2.8018231 -5.584066 2.1033874 -2.19824 -12.614996 -9.083306 -0.57849866 5.61576 0.53091633 1.4246688 -4.480215 3.5389712 -0.95614374 -6.321472 -1.0490181 -3.2781923 -3.197346 10.115285 -4.223059 3.6713943 -1.5585418 3.6631403 9.289289 7.162227 -0.21039854 -7.8602357 -5.756509 9.490501 -8.273719 9.154319 4.4117165 -4.5321603 3.864311 4.7372346 2.0377116 -11.028283 -0.24867149 13.511006 6.180313 -0.82760155 -2.1411088 6.770491 13.000811 -4.2938266 -4.686015 -5.5099516 5.937834 12.367536 -7.6753955 -3.595934 3.386923 -9.853927 -0.22450519 10.172319 -3.4219973 -19.877634 2.9306664 -5.050304 1.0448949 7.4696097 2.8467104 -1.7546448 -10.775177 -0.8448052 -0.4769182 -5.521112 -4.3659153 11.114011 -5.649291 11.280332 7.558074 -0.91887134 -4.474312 -1.451395 0.33153933 9.357749 -3.6213791 2.0477738 -2.4684708 6.3739123 2.0110998 -0.95597225 4.7794876 5.2270308 -1.8702595 -7.165951 -5.011618 4.00478 -1.5124369 -8.358764 5.690929 0.9228331 1.6562555 7.114269 -0.61733365 -1.4923048 -0.25654915 -8.361227 -3.1823912 -0.38564712 -5.0505915 -1.4823593 -3.554111 1.4894776 -8.980769 1.5729364 3.4823453 -3.1151323 1.258181 -1.1625589 -5.548884 7.8443174 2.46259 -1.9160352 11.152712 1.8334749 4.42463 3.9612684 1.8950438 1.0790355 9.021456 -1.9051416 -4.4993258 1.4594157 -13.366024 -8.987567 -2.3224165 -8.404314 -2.560793 10.354789 -7.627326 3.4198017 -9.362714 5.4178414 14.715291 3.619865 -5.23948 -5.06811 -0.31386003 -1.2992237 1.6183329 4.052717 -2.9846673 2.304449 -8.932323 -7.3593664 0.5277623 0.21234193 -3.7756774 5.802925 0.95847917 -3.4735494 0.9333854 1.5141197 7.9476724 6.347914 0.19493651 -4.301177 0.16469729 3.596761 -4.5217385 1.4028773 -11.2542715 1.2422427 -5.5086656 -7.544992 8.258791 -9.917783 1.8098215 -0.7370281 -0.68169856 -1.240065 7.234646 4.0564747 -1.4201119 1.072645 11.027875 11.5983715 -5.948861 6.928622 6.6274304 2.285893 -1.7712276 -9.840142 -8.964595 -4.065833 9.183628 6.8132377 -5.907001 3.5527594 0.8693621 7.886611 -0.117997654 0.08879189 0.90663886 7.660547 -5.245824 1.4587214 -6.6815763 2.66809 0.015611112 -1.9950204 3.6943793	Alpha-aminoorcein is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying additional amino and 2,4-dihydroxy-6-methylphenyl substituents at positions 7 and 8 respectively. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a plant metabolite, a food colouring and a histological dye. It is a phenoxazine, a member of resorcinols, an aromatic amine and a cyclic ketone.
443201	0.72243905 6.3793445 0.43342513 -1.2982506 -1.5093918 -6.7862253 -0.6907283 2.4309661 0.53506213 2.04371 4.2840004 -3.7867563 -0.37015682 1.7677667 0.023124784 -0.64057827 0.34768364 -0.5714675 -8.12235 3.828601 -4.1183453 -5.1980767 -3.8214245 -2.7870197 -4.1650605 1.0207567 1.0316113 3.5932872 -1.8925261 -3.6022243 -0.35854766 -1.1259094 -0.3434658 2.8428416 4.2919374 3.326908 0.01182276 3.5641563 -1.4507798 0.9227197 -2.4073663 1.409986 -2.0600488 -2.7153244 -4.0384502 1.3546854 1.5349591 0.68248 -1.4540738 2.4066803 5.124262 0.21854584 1.7440584 2.5733552 4.5498495 -0.74738646 0.70513904 0.8175644 -2.2458465 -3.0329535 0.476178 -3.8483021 4.1636457 5.7447367 -2.018261 1.1520118 2.36141 -0.30067435 1.1319177 1.47678 1.0584574 3.9382265 -5.0956373 1.6338637 -0.99167204 0.39266738 -4.4187946 1.6329018 0.891427 2.3254955 -2.1589005 -2.4773998 -0.572784 1.1634856 0.2983961 -2.6471884 4.0720057 2.1027467 4.9614186 -0.68227994 -1.3366711 -1.7270447 1.2408793 1.0611291 -0.62210697 2.7659128 3.7998285 -0.71726835 0.38755566 -0.09854482 4.2798114 1.5181575 -3.8662937 -3.1050823 -1.0412573 -2.7500474 -1.861157 1.4838781 1.0915465 2.832112 -2.319663 -3.1182222 -3.01497 0.18270354 2.9488688 -0.92129874 -1.8394104 1.152926 2.2372026 2.45468 2.5378304 1.6913221 -6.1659975 0.25941527 1.2220843 -3.124403 5.2906756 5.8513927 -1.4732772 3.015385 3.2091346 2.2432213 -4.85923 3.5986972 6.1454787 -1.335488 1.4859645 0.22817452 7.951891 1.8745129 -1.2397696 -0.7121288 -1.099159 3.3596342 6.391699 -7.3606505 -0.7175355 4.583496 -2.9326463 1.4074434 2.213248 0.7290111 -6.7299824 0.71034104 0.87010515 2.067142 4.8660126 4.9294696 5.4933743 -2.1612246 -4.324391 0.8651896 -3.4552073 -2.535986 1.3386145 -1.5537013 6.8963127 0.8363367 -3.3771222 0.96401846 1.6100656 5.368439 2.7956338 -1.2652085 -2.4425848 -0.6176091 7.8544836 5.0441527 -0.4742393 -3.6047533 -1.2089362 -0.81432796 -4.2574787 1.2219981 2.8349662 0.64420056 0.584406 -0.35937792 1.8196836 0.6660398 2.5245602 4.9677696 2.1708508 -2.3544226 0.599144 2.3889508 2.9591596 0.7286934 -2.1974041 -1.121395 -2.851087 -0.012735689 3.8269792 2.6838272 2.588292 0.4852566 -0.25105467 0.9088874 2.673581 2.9108138 2.7906928 -0.94647914 -0.721729 0.23154612 -0.24135518 2.293614 -2.2641602 1.9383236 5.255222 -0.78196424 -2.4210448 0.49642926 -0.6443095 2.924804 -4.2051134 -1.4685832 -2.212368 2.3839514 -2.4502668 1.9563953 1.0732682 3.0486999 -2.4799488 0.03795004 1.1074933 -2.0803912 2.3719552 -1.438224 -3.1040223 -2.373885 0.38165596 0.93567955 0.9897465 -1.8780191 4.8231664 -0.31762376 -2.7129261 -1.0553116 -0.0112413615 0.83127856 2.6113825 1.0922709 0.084032714 1.9732596 -0.20108326 -0.091680795 0.54945135 -3.5734086 -0.61193323 1.8458487 0.6449782 -2.6229572 -0.26005724 -1.0441087 1.4231472 0.26763672 2.5717616 -0.5328455 2.5183156 -3.952824 0.9241448 0.7267076 -0.07483354 -2.208863 5.2503858 4.852185 -1.4990522 -4.781655 0.48618713 0.8710317 0.5057614 -0.40441704 -1.6402335 0.41923642 4.047965 -2.7248712 0.024448061 0.47052175 3.0216823 0.26624772 3.4617553 -2.3664992 3.7016592 -4.2566395 -0.61358726 -3.991151 -3.029057 1.5135213 3.4935193 2.724958	1-deoxy-D-xylulose 5-phosphate is the 5-phospho derivative of 1-deoxy-D-xylulose. It has a role as an Escherichia coli metabolite. It derives from a D-xylulose. It is a conjugate acid of a 1-deoxy-D-xylulose 5-phosphate(2-).
70680313	-13.133988 34.869328 19.715065 -2.6359274 4.157698 -96.322945 11.369414 -2.1807995 58.898384 20.644102 -2.4079843 -23.56918 -46.797867 31.850784 25.871435 -14.314079 25.865269 -42.28723 -116.1375 55.28077 -28.133352 -72.87643 -54.3519 -24.176245 -44.84219 11.305855 12.383919 29.942768 7.866811 -29.489843 11.4754 -8.80042 14.670468 42.709103 82.85534 -0.2542066 -24.479002 50.45777 11.485498 0.15305623 -53.68238 20.23944 -9.897674 5.412637 -14.657215 -0.40358543 -4.9668055 33.93014 -4.7916274 102.348755 35.18618 -15.481003 48.990387 7.2684073 75.70482 1.0248698 -19.11707 47.345886 -18.787586 -10.270732 21.168777 -35.546825 4.130244 27.170162 -29.979237 -0.4881808 21.609444 19.447256 -2.9876332 -37.34196 3.2396262 22.35576 -50.22905 22.55343 0.48029083 -31.749306 -83.79669 55.247475 -4.981502 12.517624 -46.702446 -34.88259 -25.86721 14.202135 27.444397 -11.242247 43.860054 13.2586 38.808315 -17.505089 -6.658993 -1.0518041 -1.6603433 17.057554 -9.37327 -24.810343 42.298244 13.97972 1.4256946 -18.14706 47.306347 -4.1165605 -66.67288 -2.5613568 43.99393 20.91329 -5.377684 4.984802 8.327006 25.07715 -35.628147 30.870335 18.825308 -9.673125 71.23818 -45.979218 -21.279217 25.315386 50.66984 38.662743 46.062683 16.865406 -55.839375 -17.894388 32.50585 -96.96378 79.63051 38.6576 -60.38069 39.629307 -0.19101052 19.827337 -60.27112 81.010796 103.496315 22.77808 25.33198 -16.817102 74.49967 66.93173 -40.420403 -0.91129833 17.534893 21.162998 107.61745 -37.420975 -37.42098 79.5124 -61.713493 10.967703 43.383293 20.847075 -46.077164 19.39069 -0.6667665 29.071209 88.81169 49.43244 96.19493 -21.176397 -89.967766 4.7924023 -42.707035 -2.3381538 29.455467 -12.809394 136.12964 37.892506 -53.437595 -0.31003058 39.388706 54.31965 40.008087 -11.960602 -15.633372 2.729362 63.538033 61.261818 -15.389482 -10.064627 -52.382328 11.922945 -47.851707 1.1863424 5.906517 -17.947342 14.34565 -39.7207 16.72545 -5.1657805 32.042694 25.88277 12.237272 32.97845 4.8758845 35.4334 8.0351515 4.4777966 10.579437 11.933052 3.5884058 -8.018991 26.778301 66.21308 26.172482 -5.36031 -12.30395 3.142708 -3.5350542 39.429268 9.830455 -14.134677 -37.72069 -20.3297 -25.755878 41.575596 -10.820325 0.76331216 23.680386 -29.546555 -11.357188 -4.124312 -3.0948505 45.781643 -20.095093 -46.668236 -48.00743 15.465434 22.734808 24.422417 0.0948313 12.460489 13.660606 6.3255377 -11.280485 7.5750785 53.84728 -4.3012357 -68.21339 -30.560844 -15.210679 -6.6733828 -1.8492403 -12.7121315 41.21895 11.970339 8.062463 -35.83314 -12.52762 -10.360806 16.388317 16.261282 -30.696934 27.68267 31.50348 41.864174 0.020611763 -72.03294 -31.757772 18.421774 -35.02825 -31.169739 12.532938 -6.9565334 10.734274 -20.93591 34.25498 27.52574 48.712307 -10.766051 5.009483 2.9370854 6.789559 4.348917 74.52528 68.238884 -8.17789 -33.46412 36.420086 32.07402 2.702859 -14.929261 10.836642 2.0063946 47.985695 -43.655678 -28.566015 -20.11515 59.140404 16.085276 24.255444 -29.177374 84.65414 -7.6102467 22.768915 -71.91584 -13.229582 -18.862373 40.383133 18.869965	Beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-D-GlcNAc is an amino oligosaccharide (dodecasaccharide) consisting of two tetrasaccharide units, each consisting of two beta-D-galactose residues, one N-acetyl-beta-D-glucosamine residue and one alpha-L-mannose residue linked in sequence (1->4), (1->4) and (1->2), linked (1->2) and (1->6) to the mannose residue of an amino trisaccharide comprising beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), and to the reducing-end N-acetyl-D-glucosamine residue of which is also linked (1->6) an alpha-L-fucosyl residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.
4589477	-0.3766139 6.0121975 -1.3132545 -2.4852161 1.4397086 -7.368532 -1.1549911 4.163962 -1.7450733 1.5362602 4.810587 -6.2364635 0.46286532 4.102996 0.5374274 -1.3767344 0.14920235 0.26150012 -9.195794 5.648783 -5.901268 -4.3484907 -3.6651247 -4.826508 -2.1240504 0.82558334 -0.5767608 3.7976947 -2.9879165 -3.2599988 -0.7038187 -0.18045397 3.255654 2.5247562 1.8324964 3.3461168 0.87203467 3.3746908 0.5189516 1.6895945 -3.236613 2.3397636 -0.7872715 -3.2028174 -4.916004 -0.7267901 3.7814128 -1.1370853 -2.058672 2.1517878 5.492435 0.8265367 1.0198213 2.7924995 2.4102764 -1.2306123 -1.2359768 -2.1943283 -3.3391845 -2.181277 -1.4823118 -2.2246988 2.5296485 4.864819 -2.2222753 3.3217466 0.16376479 0.05601716 0.50339663 2.411043 0.4836446 3.236915 -4.0385785 2.1258538 -1.2922806 -0.17348096 -3.8710456 3.348407 1.6289626 4.411586 -0.7057522 -3.2137766 0.04301171 -0.05296272 -0.49968863 -1.7701033 2.5393038 1.1949815 4.962485 -1.399842 -1.223486 -3.0763762 0.058928993 0.85761476 -0.44676754 0.65895355 3.2405703 -1.5295144 -2.8374648 0.28932485 2.167109 1.3744849 -4.690992 -2.85111 0.57335055 -1.0494266 0.8193817 -1.8397356 1.375668 2.8591526 -3.136685 -4.0561414 -3.3929076 -0.5956419 3.376159 -1.8451769 3.0577712 0.78467345 2.110832 3.1581614 1.388064 0.22282645 -8.123288 -0.31135857 3.8998258 -4.0801005 5.3302317 6.5283976 -0.5279145 0.89391917 5.2725625 2.2142274 -5.068218 3.0450027 6.567014 1.1265275 0.599484 -1.9962126 5.7665286 1.7824668 -0.49996313 0.91044444 0.3265813 3.7821836 9.369389 -6.9288163 -1.789121 4.468218 -4.9236364 2.8846023 6.9853883 -2.1482267 -8.398349 0.32787555 -1.4202931 2.9303288 5.921668 3.7658741 3.488926 -3.6321673 -2.790752 0.39774755 -4.1595774 -2.8184407 3.0870001 -4.4895463 10.10721 2.4256647 -3.0613492 -1.8423537 0.92721164 2.5610604 4.701976 -1.4175788 0.3761715 -2.62628 8.697687 0.9593003 -3.5767734 -2.5869174 3.7493844 -1.5259893 -5.3643913 -0.9893903 5.1790433 2.2116342 -2.3715472 -0.56096685 0.5885755 -0.12795484 5.986537 2.3476212 2.2381332 -3.9303517 -3.2612145 1.2355788 2.0043836 0.90248907 -1.6099552 -2.28048 -4.10424 -5.333177 2.7085843 1.7712187 2.085056 1.2301797 0.6772639 0.2100682 5.4651155 4.237391 -0.038977534 3.2137575 0.27540177 1.1635936 2.5359228 1.8002385 -4.164393 3.0907495 4.160204 -1.5701792 -1.6841781 -3.9894392 -4.3817577 1.6415429 -5.9974985 -0.9544178 0.7069203 -0.19507128 -1.954819 -0.31277275 0.9579147 7.0742893 -1.5418689 -1.6859398 -2.0810964 -0.042485356 1.2751046 -1.0759251 -0.43458146 -0.7542384 0.7074858 -1.5459262 -0.4260201 -0.15893325 1.565386 -3.3747962 -0.54325926 -1.4817555 -2.0560503 0.8707009 1.8333565 3.3803375 0.77002585 0.71048874 -3.1710532 1.1113824 2.5697494 -5.6098585 0.53818184 -1.272161 -1.1912895 -3.182104 -2.0187168 0.9780033 -0.95539474 -1.0849103 2.2476044 -0.14082108 1.4559941 -0.391829 -0.026887946 0.7121407 2.0274646 1.862993 8.275006 -0.61396176 0.42524529 -0.7121928 -0.63128054 -0.4716619 -2.7801921 -6.3689613 -4.0249224 3.6051652 3.9860978 -3.859765 3.6355026 -0.4341964 3.435238 -1.0498165 3.9571276 -2.0316222 4.432055 -2.9088764 0.10565004 -3.3084846 -0.38713998 1.5302298 2.6674027 3.7272797	O(4)-phosphotyrosine is a non-proteinogenic alpha-amino acid that is tyrosine phosphorylated at the phenolic hydroxy group. It is an O-phosphoamino acid, a tyrosine derivative, a non-proteinogenic alpha-amino acid and an aromatic amino acid. It is a conjugate acid of an O(4)-phosphonatotyrosine(2-).
7083	2.8408046 7.543411 -4.891891 -3.4450312 2.510664 -2.7285213 -8.6564865 2.4288278 -3.7535336 4.1014924 7.352626 -8.945858 -0.08530685 12.4002075 5.6151714 -4.0489783 2.8443968 -0.18113215 -9.873907 3.1219203 -3.472252 -3.8293579 0.951833 -2.9270034 -0.8994808 0.63396895 -3.8114736 3.8465772 -1.4004078 -6.0400753 0.5148414 1.6348467 3.0566967 5.6361713 1.3981563 3.7926707 -1.3454489 3.680121 1.2177407 -1.857952 -1.0065922 1.8297775 -0.16419104 -4.0305185 0.009123012 1.549823 9.829011 -6.1678066 0.43944997 1.8955401 5.629972 -1.7505392 4.5738335 4.03521 -0.646268 1.146359 -2.4078515 -4.9262815 -4.9772997 -1.080707 1.3212749 -2.721004 -0.47953817 0.57619095 -3.2396321 0.26880872 0.54048693 3.682641 -4.015296 2.7427225 1.9957972 -0.63311034 -3.7775817 -2.0009286 -2.3802135 -1.8679768 -4.7630057 5.008532 10.804081 4.4533873 3.0160868 -4.241697 0.40789464 1.9501356 -0.034587264 0.63467854 0.26182312 0.27690834 6.4846225 -3.3578207 -4.0777903 -6.552843 -1.1268392 -0.7783836 0.40054715 2.668141 2.5303512 -0.001991026 -2.8074884 2.2928267 -1.6175516 -9.168726 -4.4272556 -0.52590656 2.8181832 0.4564575 1.07093 -3.9685624 3.328658 1.2773434 -6.6158895 -0.049182832 -5.471327 -3.328673 6.2131596 -1.4746385 2.253056 0.117269054 0.02713865 6.8278904 5.810658 -4.2998343 -4.550922 -2.0165462 8.187964 -7.1214027 8.773844 4.771942 -1.643549 3.400187 2.5776386 -1.1926687 -7.2486367 0.3154258 6.587523 2.9240701 0.23534611 -4.3100634 1.8135154 5.3249726 -3.6313436 -1.7816638 -1.8308995 2.7204072 8.469218 -3.1174092 -1.6695232 3.552259 -7.730939 0.27320972 7.1780596 -4.7799687 -11.31276 0.8407264 -4.295545 -1.7767922 2.0075276 1.8658983 -0.030716373 -7.6697764 2.3868818 -0.62088674 -6.87908 -1.2904304 7.561222 -3.0254483 7.080638 5.4196196 0.65616995 -1.8518811 1.2791777 -0.6481733 7.089749 -0.6384965 4.6327868 -1.8650087 6.218027 1.0410564 -2.584855 2.6268833 4.766326 -0.07048893 -3.9314275 -6.1921444 4.228652 -0.06652683 -8.585915 5.155308 -0.26996207 -0.22663553 9.783502 -0.8496475 -1.7038224 -1.4792156 -5.0637608 -4.5227466 -0.6045855 -1.8492751 -1.2363307 -1.5727687 2.8239727 -8.266358 0.81125903 1.2992629 -0.61314094 1.7202805 -0.8707771 -3.8744872 7.1462317 2.773726 -3.409954 10.200607 4.0488048 6.6544766 5.2067995 3.183448 0.13535148 5.8264 -3.586034 -3.7534983 2.6608725 -11.922597 -6.1494966 -5.348452 -5.909548 -1.06872 9.984167 -7.9203973 3.6041737 -6.0049276 3.402302 10.477598 2.6802275 -4.6321087 -1.0903659 2.2291267 -2.788279 1.9203897 4.5295844 -0.5880308 3.2721646 -8.222298 -3.5222697 1.2810904 -2.6538126 -1.9006039 6.4319143 1.7959778 -3.7628937 3.0315514 -0.13789633 6.619572 6.496066 0.44479504 -3.5350692 1.1270427 4.0604143 -1.6472416 1.2317486 -11.402936 1.8400692 -2.5629535 -6.433839 6.1695104 -5.37863 0.9954055 -3.0775151 1.2762945 0.47183684 7.27534 1.8859477 0.34473863 3.1504438 7.586479 8.99253 -6.909914 5.4979815 5.5791364 1.0313697 -1.2877728 -4.9714484 -6.167211 -1.3819851 7.6082907 3.356872 -1.987139 4.433691 -0.8031914 1.9981829 -1.4626019 1.7720506 1.5710927 4.8101754 -4.581283 3.0323675 -5.115015 0.20800258 3.777182 -1.9558864 -0.44905287	Tolonium chloride is an organic chloride salt having 3-amino-7-(dimethylamino)-2-methylphenothiazin-5-ium (tolonium) as the counterion. It is a blue nuclear counterstain that can be used to demonstrate Nissl substance and is also useful for staining mast cell granules, both in metachromatic and orthochromatic techniques. It has a role as a fluorochrome, a histological dye and a diagnostic agent. It contains a tolonium.
213144	0.48667789 1.6588085 1.0657079 -3.1870666 1.94448 -4.775278 -1.7501249 1.1050702 -3.140618 1.7196088 4.536364 -4.694655 0.9017278 2.1859512 -0.51490694 -3.0705376 -1.1352425 0.08002196 -7.8247833 1.5522702 -2.9698877 -4.923162 0.26511505 -3.241199 -2.2436652 2.541047 0.022342522 6.0352635 -1.8489122 -6.5325346 -1.0276706 -5.087174 -1.8425198 2.5097125 3.2684004 3.68143 -1.5998484 7.540681 1.3402845 5.7782373 -3.1586 -1.9695973 -1.5354961 -1.5475917 -6.8067493 1.1318002 1.7900339 -0.37006772 0.16735308 1.5174499 4.7489996 0.0904725 4.201935 0.55721134 4.402125 -2.1005378 2.537823 -0.85838693 -1.9013817 -2.386357 0.50937843 -4.8178787 2.6388462 4.3579016 -0.6543918 2.360125 1.9455607 -0.44874117 3.0283499 -2.5092747 0.13266861 2.7098613 -4.801007 1.9505146 -1.1712021 0.7298434 -4.65039 1.4400661 0.8064201 3.8551052 -2.244793 -1.1450341 -1.7868359 3.1836169 1.774792 -1.4578465 1.6971025 2.7007945 4.076821 -0.5103291 -1.8223087 1.7400521 2.1855187 0.45086047 -1.8411374 2.3290696 3.0363648 0.58980256 1.543669 0.66914517 2.1569135 -0.2283255 -1.0308383 -1.4280272 -6.602092 0.5389495 -0.98935944 -3.780536 1.5259678 5.6916375 -4.282067 -1.0859687 -6.256249 -0.85413086 2.095863 4.5118866 0.73350215 2.7526383 1.9860125 1.9382776 5.633834 -1.4560885 -1.7138414 -0.7460338 0.6277018 -10.059995 6.9527507 8.301375 0.096752435 4.013784 5.0935035 -2.5630953 -3.9300249 2.2602904 2.9595 1.625571 0.8725997 0.42912027 8.856287 1.5529059 -3.469925 0.8226023 -0.48827502 2.3658586 6.891596 -6.6574364 0.68409103 4.0002084 -3.002933 0.8382405 1.2717347 -0.0044531375 -8.486022 0.7768419 -1.6172705 2.104991 2.4715996 4.2879453 8.006735 -1.4121163 -5.6277947 4.1777883 -2.1172316 -5.1402235 2.992269 -3.489162 2.8600986 5.573671 -2.102872 4.1329794 3.9010687 6.4735684 0.6219334 4.413237 0.11596696 0.41849422 9.332542 3.3280985 -4.3083987 -6.4377995 3.2257857 0.65424955 -3.6307862 -2.6681728 3.689242 0.94483346 -6.452094 3.1928961 1.04955 3.8955467 6.201951 8.67076 0.67294735 -1.7167547 -0.7295126 -0.67084545 1.8837478 4.1173964 1.5291241 0.087497264 -3.5957444 -0.94461113 1.3719841 1.3415797 1.959778 0.20108788 1.8745167 0.09864411 2.8571062 2.9229748 -2.4067175 -0.32370767 0.31636077 -1.9801979 -0.30555743 1.1583197 -2.6381826 -0.41312376 4.53351 -0.4112792 -0.8092162 4.0982065 -3.30853 2.1350846 -7.1818233 -0.8573827 -2.2930608 1.4307767 -1.8584105 0.9353335 4.70919 2.981606 -3.0407512 -5.0182614 4.296176 1.6194584 5.913697 -1.1946627 -3.617293 -0.25235084 -0.0267968 1.7902857 1.5572195 -1.3263874 2.056377 -1.176045 -0.40378368 1.6009498 -1.9894943 0.91191125 2.6830418 3.5899138 -0.962613 0.20010059 0.37871242 -0.17373651 4.2979484 -0.84471583 -1.1971403 -2.7008095 3.6853392 -3.955818 0.016557634 -3.0483594 4.5497537 2.5014281 0.6008388 -2.434162 4.213712 -1.2990222 -2.7305999 -0.54455274 4.745274 4.8267007 3.3437579 2.4576693 -0.09864843 -1.4998965 0.25436485 -3.8554485 -2.6483428 -0.12700883 -1.241373 0.6981226 3.2006814 2.1209764 3.4506052 -2.9861708 1.4160099 -1.1106521 7.588732 3.1228476 4.02409 -3.5497777 1.6664574 -7.0773315 -1.7693318 3.397797 3.15961 3.314274	O-butanoyl-L-carnitine is an optically active form of O-butanoylcarnitine having L-configuration. It has a role as a metabolite. It is an O-butanoylcarnitine and a saturated fatty acyl-L-carnitine.
441401	1.9377939 5.8261404 -4.253076 -2.8374717 1.5489087 -3.7918575 -10.165361 3.9346857 -2.2142987 2.9300299 6.3061404 -6.008159 -3.8425164 7.380938 -1.1746612 -1.9181224 6.5217347 1.0156906 -6.724347 5.9688945 -6.453273 -1.6110488 -7.103167 -6.8164797 -2.3172607 -1.4463015 2.2455404 7.9521575 -1.7260435 -2.7051926 2.8743646 -1.7437273 2.6489835 6.5430017 2.5251598 2.1473398 4.898645 4.2218 -2.0196764 -3.2422361 -3.7912693 1.2534525 3.92739 -0.94412243 -2.0831075 -2.9601173 5.3267174 -5.501027 0.8274346 1.9029117 5.1459713 0.07922776 4.0558586 1.0054514 -3.3839705 0.8500168 -1.5662693 -1.2467833 -4.0898304 -2.0495284 4.333116 -0.70743674 -0.84514 3.908687 -0.9906379 1.2548311 2.0648293 2.1984622 1.2891366 1.7332498 -0.35347188 -1.1005983 -0.8024442 -0.1736062 -0.6168066 -2.6135442 -0.8325337 9.816674 9.236399 5.3882127 -3.2889872 -6.029564 0.49684379 4.6261706 3.036147 -6.781713 0.92132294 -0.31315595 12.351798 -5.567443 -3.1700644 -3.457371 -1.4708725 0.67818475 -4.816935 3.2429044 -2.1847055 -2.2389376 -4.0023375 3.1355114 0.6689451 -5.213458 -6.26916 -1.6950567 3.930337 3.4373376 -0.81121266 -1.9855411 -1.5482613 5.7690773 -3.545996 -0.8332567 -1.5981783 -1.1351106 9.814221 -6.9077606 -1.6663127 3.01115 3.1956012 6.5623627 2.1704004 -1.7779076 -5.5460577 -0.32921386 5.447511 -7.7492766 10.583023 6.362374 -0.36800236 5.538375 3.6523101 0.025354981 -11.865907 8.478467 10.309276 2.3067513 2.6002736 -0.21648026 4.728859 6.2048545 -0.30297562 -1.4067194 3.3448515 5.771087 6.5722833 -4.8562655 -5.282763 9.209065 -6.2388515 -0.3629837 4.449535 -2.4277055 -4.121072 1.5569737 -2.4590573 -2.0003123 5.703677 2.6599865 4.4778886 -4.478701 -5.4196854 -3.03495 -9.117391 -3.8097186 1.8401762 -6.0431075 11.977209 4.8564267 -5.6870356 -2.934832 -1.8160105 -0.93902445 8.602768 -2.1944094 2.1125202 -2.7487414 2.890951 4.1832047 -5.046113 2.054362 4.956381 1.3823973 -4.5743523 0.08405806 5.0258408 0.5454039 -2.2593179 2.333682 0.59801036 2.4130142 8.690258 -1.8564159 0.9303995 -0.6903185 -3.6540134 -0.17721036 1.5973991 -1.2198257 1.1215688 2.9927096 2.804808 -3.6537066 -0.36879665 4.259586 0.29489532 3.4822135 1.9671218 -2.8450866 2.1652179 4.06945 0.57899463 1.9481485 2.0244944 1.0758421 5.067933 1.5150758 -0.15032756 -4.317528 -7.2023506 -0.398287 6.091575 -7.1809487 -7.376482 -4.5923085 -5.592855 -1.7668482 1.5560114 -2.5856197 -0.1147438 -0.5934459 -1.027448 3.4918578 2.537187 -0.5312311 0.21114814 2.7071967 -0.8278853 3.7971134 -0.8259106 -1.341162 2.2527082 -8.31936 -8.170189 1.7125725 -1.2467589 -2.3582869 5.0818768 2.3638408 -7.8520217 -0.06769501 8.926568 6.750838 8.123814 0.54655117 -6.5961537 0.7344388 5.245491 -6.637418 -0.36871615 -6.948508 -2.3273726 -2.7151535 -4.874572 3.7936141 -7.438709 -2.4490077 -3.5207462 -0.030821353 4.0398717 4.31562 1.2716492 -2.0850675 0.9352085 4.628114 12.144335 -4.644456 -0.807113 0.33769 -5.2269464 -0.36191916 -10.821271 -2.3303096 -3.7510104 5.919037 4.599673 -4.602969 -1.7657437 -2.1619709 4.1759357 -0.43371916 2.9695377 -2.9835043 11.513189 -4.290637 2.114978 -10.945099 1.2424784 -0.09276209 -0.71960163 5.373154	Linezolid is an organofluorine compound that consists of 1,3-oxazolidin-2-one bearing an N-3-fluoro-4-(morpholin-4-yl)phenyl group as well as an acetamidomethyl group at position 5. A synthetic antibacterial agent that inhibits bacterial protein synthesis by binding to a site on 23S ribosomal RNA of the 50S subunit and prevents further formation of a functional 70S initiation complex. It has a role as an antibacterial drug and a protein synthesis inhibitor. It is an oxazolidinone, a member of morpholines, an organofluorine compound and a member of acetamides.
10259406	5.8489323 8.070417 5.165981 -12.406457 10.052035 -9.360868 -3.0040836 11.259392 -9.902032 7.379344 12.752996 -15.581007 3.289073 -2.170659 -1.5945758 -9.931731 -5.2659636 8.047827 -19.38957 1.0506054 -11.595547 -10.322847 -3.3122613 -23.148312 -7.0327415 16.984594 0.94479245 17.28294 -11.534728 -13.111227 -0.04607875 -10.243901 -2.1126068 11.625273 13.034907 12.03415 -10.303779 29.601624 -3.313784 13.288073 -5.4426656 -16.689692 -1.9791741 -3.3043892 -20.738699 0.40088058 -0.22955206 3.1186745 -1.038023 8.795622 15.562109 4.098009 13.150623 8.540542 12.711379 -15.703448 4.1426625 -2.9725726 -0.75804573 -8.101428 -2.9240677 -20.84259 5.35256 23.10022 9.623674 3.1551633 -0.98226315 -3.409686 5.5443745 -4.6128063 -1.9882991 -2.2837827 -9.977009 11.089327 -2.9970334 2.9651623 -5.6439576 8.853617 0.87078744 4.0955477 -13.06187 -2.7235875 -0.23270221 11.906423 3.109155 -1.0569487 8.734324 7.0487676 21.975315 -8.318467 1.6631364 13.373587 11.778004 -2.0705614 -1.7001365 -0.76169 6.3328156 -1.0594798 10.82246 15.44006 10.420454 12.049426 -6.7680335 0.1566056 -18.599865 7.5016866 4.1978846 -0.34147757 8.209653 20.911156 -12.087275 7.9126563 -17.802698 -2.1066437 5.139716 2.647665 -2.4151533 5.9545636 10.811764 17.02696 22.134598 6.0842886 -16.326452 0.023858342 7.8415494 -31.88278 18.34984 21.29738 3.3772829 14.313216 21.749632 -13.0388155 -8.404474 10.696231 12.095538 -2.6167016 9.351539 5.1044955 26.675978 0.3758599 -11.524617 3.8484683 1.6700534 10.373286 24.31737 -26.671412 -6.493682 23.911148 -16.926756 2.9185774 8.345975 0.48840904 -15.472509 4.7761364 -11.796461 7.9215636 9.113269 20.79468 28.249428 -3.024288 -17.989944 6.791299 -13.936891 -15.0286255 16.405642 -0.85173106 10.959293 19.887142 -9.969158 13.881258 9.858598 18.666697 -0.89707744 2.3894868 -4.234493 -3.0636678 30.779434 9.543179 -21.420742 -25.22756 3.27906 3.9985707 -8.57049 -2.0252101 14.3261175 9.750886 -6.330385 1.7084804 8.627411 15.821689 8.689663 25.303621 -6.146283 -3.6237948 -3.2052112 1.4825227 -0.5591494 12.998616 8.890705 2.093453 -15.208228 -5.393672 6.5445237 7.505728 4.488765 -11.447221 1.9285741 0.19311552 2.3155696 2.790547 -9.263582 -2.6533208 8.193067 -15.250616 -1.3660786 1.1611862 -13.919606 0.9542836 17.864157 -5.470422 -6.3328724 10.599628 -10.081043 6.7499466 -33.13925 0.5085111 -9.512098 -1.2140459 -9.826136 12.744379 1.9920518 6.03782 -11.801514 -10.208502 3.0602946 1.8372195 21.305676 0.18543537 -8.225827 2.9047484 0.44822353 -4.418394 7.695651 -7.732211 7.9483833 5.147303 5.467424 -5.531068 -6.862756 12.433899 9.605904 1.3897281 0.9583698 2.960794 1.3411688 -4.3096576 11.107563 -15.184718 -12.580777 -9.941159 5.564355 -11.151632 -2.7566736 -10.233966 15.829496 -0.7017107 3.2057595 -11.873103 16.275555 -5.922327 -10.704475 -5.473884 7.826917 4.4764 6.2412677 18.93331 -6.7569046 -10.302843 12.300305 -8.937224 -5.995152 -5.203406 -8.020352 -2.9550476 16.653757 6.6507072 5.6843686 -1.051163 10.914427 7.5251327 19.518602 6.6090446 10.668141 -2.8499565 9.848025 -15.090814 5.3827887 3.9343727 9.252889 10.330161	Thioetheramide PC is a member of the class of 1-thio-sn-glycero-3-phosphocholines that is (2S)-2-amino-3-sulfanylpropyl 2-(trimethylazaniumyl)ethyl phosphate in which the amino group is subsituted by a palmitoyl group and the thiol is substituted by a palmityl group. It is a reversible inhibitor of secretory phospholipase A2. It has a role as an EC 3.1.1.4 (phospholipase A2) inhibitor.
233451	7.798239 3.718958 -1.0726929 -2.4379573 -4.098665 -3.1050975 -4.991033 -0.8107051 1.715226 7.485751 7.3471193 -4.2710414 -1.6002139 7.561441 0.5945258 0.98892415 10.8521595 -1.979902 -6.2020497 4.942373 -4.5425043 -6.253009 -8.667439 0.18399423 -8.748754 0.8359121 1.2707345 14.979424 0.16852929 -4.7450523 2.8891861 3.2078815 -2.455799 4.800544 10.767798 -2.4413502 -0.82133174 4.034543 -2.1316133 -0.653606 -5.7276354 4.274065 11.672902 -0.8375184 -0.102828324 -2.3144393 2.9796212 -2.1501021 -2.4000053 4.8864584 5.542223 -4.4888577 3.2860672 -1.7830223 1.9034779 7.00932 0.13616762 6.832985 -2.449506 0.68242157 6.413016 -6.3861346 -2.4979386 10.502619 -4.0903354 -0.87904775 2.2497032 2.4313128 4.477961 -3.351388 -5.887047 2.0476022 -3.8563366 -0.4768808 4.6205473 -5.3070936 -2.8963714 10.039119 3.6690621 4.3487306 -5.1716332 -1.951036 -1.6180083 8.298324 3.175403 -7.980741 3.987838 -4.9307194 12.238843 -5.1092095 4.71141 -2.301613 -4.063331 3.9236794 -3.2282016 5.02938 -1.4418873 -0.03382168 -3.2500565 -1.8594253 1.02698 -9.935233 -8.16886 1.3518527 5.0872145 4.9029236 -8.1460705 -9.765148 -6.3304877 8.270082 -7.167514 3.2992902 6.303244 0.5046976 7.789824 -6.06995 -0.14873937 0.028589934 5.3541255 7.4141836 0.95806307 3.6214793 -2.3895655 -3.4322157 6.6082573 -10.506949 9.4893465 3.2596898 -3.0736427 8.373417 2.7694335 2.1692386 -10.533147 4.1209073 7.451451 2.6472597 6.2650003 3.6743083 7.6258984 7.2612724 -4.5998945 0.45560384 0.6048458 4.59064 -0.23840228 -4.813206 -5.627336 7.209318 -3.5239356 0.57104117 -4.9399495 0.24750704 -4.16594 2.242212 5.510052 -1.913046 4.1195254 3.8849592 7.1456842 -3.8484075 -7.8956304 1.3511642 -7.16021 -4.2511444 -11.903774 -3.2579732 9.321061 3.387284 -4.8868732 -2.1743755 -0.89976454 3.8226023 1.4513713 1.9894834 -3.7437413 -2.2566526 -1.7510953 8.200617 -2.9155467 2.1681643 -2.025232 5.7074056 -7.4445963 0.703159 4.726224 -0.27330673 -0.744203 -1.4714208 1.3913447 2.7685535 7.417761 6.7961493 5.601713 -6.274528 2.724571 1.7049639 5.7553325 -0.26464352 2.22263 4.6945567 3.9414635 1.9370242 4.896347 7.25008 5.0016956 6.385533 3.6678097 1.6379185 0.70438206 7.513752 -0.38661462 -3.7382712 -5.5244823 -6.0143065 2.5052676 3.1970298 1.2944959 -6.7212195 -1.2170252 3.098383 5.994841 -4.2034492 -4.3459334 -0.5509734 3.009903 -5.94609 -4.2127113 0.8358031 -0.3952797 7.6030064 -2.6710515 -2.10503 4.2502446 0.09870908 1.677166 5.148641 2.7529998 1.4001445 -1.0719212 -7.4522734 -5.746861 -1.2300316 -3.9006903 2.118893 -6.418926 -1.1324679 -0.31671017 5.6855793 -3.4685934 -4.677666 2.17475 0.6886896 -0.8896846 2.408536 -0.6156653 8.282964 3.8837254 -4.798536 1.4391034 0.92934424 -6.6319914 3.0727873 -4.0942626 -1.3434525 -5.8083506 -4.118348 -0.5024625 -2.7804816 6.7286363 0.49021745 -2.179165 -2.2243865 -3.6052747 6.3075128 7.2842455 -2.9259834 -3.9130902 -4.06149 -2.7580051 -7.109936 -9.015797 -5.0298 0.15659884 0.8097911 -1.4080197 -7.728712 -9.9960165 -3.8559184 8.791711 4.1342688 3.122573 -1.7298529 10.53318 0.9048533 -2.7972891 -10.928619 0.75483507 -3.5784783 0.30533892 5.7932196	17beta-hydroxy-5alpha-androstane acetate is a steroid ester that is 5alpha-androstane substituted by an acetoxy group at position 17. It is a steroid ester, an androstanoid and an acetate ester. It derives from a hydride of a 5alpha-androstane.
24892727	4.8719816 7.5075173 -3.906136 -2.9915783 -5.605543 -5.123373 -8.1462755 1.3031377 0.956021 7.390007 6.9370275 -7.1871986 -1.835292 12.037846 2.623642 -3.2972906 13.767725 0.3476991 -13.017248 4.085139 -2.2065213 -14.67818 -9.487248 -0.6974813 -7.2594857 3.1335285 -0.64214396 16.228449 -1.6742014 -8.873701 2.120805 -0.7011907 1.2719995 7.592525 9.692588 2.6398861 -0.008051671 5.762836 -5.589121 -1.0996749 -5.330545 5.1215534 13.261597 -7.3047194 -1.5554942 -8.217583 3.8368063 -3.4091215 -1.6633724 6.4308333 8.462122 -3.908627 8.441748 3.7698886 1.6490532 9.516634 -3.7938778 1.775119 -1.9586112 0.77096653 7.9456453 -8.407892 -5.525158 13.708391 -2.116776 -2.9844773 6.225541 7.376193 4.29464 -2.037978 -4.5196652 0.043815725 -5.3617663 -1.5783713 5.8894606 -4.282346 -4.6631594 16.802332 6.7273602 7.4654636 -0.48782563 -4.3979053 4.1043496 6.971354 1.6375269 -4.0639944 3.1430957 -5.985067 13.798891 -7.6639233 1.6976093 -2.6998737 -2.1958518 0.2924585 -3.7305276 6.7511096 0.47115543 5.4653873 -3.041847 -3.7442155 -1.3773267 -16.092125 -10.678144 -2.4002414 9.971282 6.806 -3.8610911 -10.680033 0.21885526 5.084954 -7.373953 3.2240446 -2.2039003 -4.481677 11.667475 -6.3698754 -0.27735066 -3.9962091 5.8754735 10.981974 3.731608 2.3128302 -5.575869 -3.9281914 12.001065 -16.43849 11.661336 4.1973534 -2.9617536 10.9169445 3.018863 1.8675936 -9.211167 5.0061255 15.790284 4.7589364 4.2871547 2.8201976 9.161651 12.231042 -3.7552476 -2.7418692 -1.6193748 6.8154063 5.770248 -8.8784485 -5.66496 5.942459 -9.5727215 -3.1244738 0.14711602 -2.3900754 -14.958855 3.1300864 3.2265656 -3.2935936 8.497001 4.2954803 6.754758 -10.10787 -6.7996016 3.5988185 -5.006355 -7.421724 -5.176833 0.8235773 15.543878 6.7086535 -8.490635 -6.301572 1.1417356 6.10456 4.5147886 -0.21964693 -5.112098 -4.074451 1.7620448 8.974425 -1.9827771 5.486567 -2.159546 2.3159072 -13.9370365 -2.3420444 3.45464 1.276536 -6.180189 3.984585 3.9281487 1.269118 6.4327517 2.7671075 3.241383 -2.4344006 1.1274812 -0.8275726 11.676523 -0.7745866 1.5766042 2.3702245 -1.4372852 -4.0956593 3.789491 13.362909 1.9311973 3.2993994 5.0926423 -2.4142509 4.050161 5.7799177 2.6689134 1.798829 -1.4380972 -11.17313 4.907175 2.0480149 0.80819446 -2.7279382 -0.48284948 1.7309543 5.8070035 -11.4377575 -6.8766823 1.2242036 -4.4714513 -8.745306 3.411223 -0.44900686 1.0648932 1.4925592 3.376898 3.139967 7.607216 -2.6088674 -0.18553638 0.83058 2.3791144 2.5482125 -2.8459086 -11.003798 -2.226048 -4.501116 -13.408946 3.0498283 -2.759551 -5.9434843 1.033704 4.186703 -6.1667624 -6.326005 6.557931 5.0687165 -3.973455 0.7450615 -1.2835485 6.86235 7.8827014 -5.581251 -1.4837189 -4.379286 -6.7429843 -2.6564784 -3.4491234 4.6809034 -8.556416 -3.343731 -1.3460778 -2.2535791 3.8258553 2.200189 -0.4031747 -3.078239 -0.30673552 10.29601 10.132647 -1.9857438 -0.9633579 5.0137753 -3.7531974 -3.5233932 -18.011005 -4.8349395 -2.3055735 7.080979 3.7255156 -9.297889 -9.627974 -0.6047536 16.772655 3.1203852 5.3684335 -2.1181493 18.30501 2.3514519 -3.6065013 -16.551167 5.135352 -4.863294 1.9344516 11.774026	Deoxylimonoic acid is a limonoid, a lactone, a monocarboxylic acid, an organic heterobicyclic compound and a member of furans. It has a role as a metabolite. It derives from a limonin. It is a conjugate acid of a deoxylimonoate.
439559	-0.76000005 6.9429398 4.7187476 -1.4665132 -0.5732433 -14.845635 0.37603664 -0.8287183 9.112422 3.4934583 0.4784177 -4.206852 -7.0035157 6.1179166 3.2399049 -1.664886 5.347595 -5.224736 -19.557629 7.954876 -3.3895245 -12.790234 -8.772424 -2.8851528 -8.14536 2.7429087 1.3199092 5.0836067 0.6508156 -4.946953 1.3576117 -1.8734243 2.6060512 6.4571857 13.245325 0.0958101 -3.9046125 8.24324 0.24899149 -0.23947012 -9.048968 2.823055 0.4137561 0.12063196 -2.4382339 0.61372745 -0.92303944 5.242982 -0.9683727 14.145192 4.2054167 -2.7643063 6.4080915 -0.43712294 9.438113 2.800149 -4.2218003 7.7548957 -2.5640702 -1.7957379 3.8673456 -6.166059 0.5452524 6.7017703 -3.5328076 -1.6994987 2.3793826 3.5252907 -1.1015867 -6.4517817 -0.48457047 3.7760198 -6.324468 3.7816353 2.3831775 -3.5422244 -9.345104 9.891644 -1.8458954 1.8640876 -4.730153 -4.996614 -3.0749202 2.0605485 2.456034 -1.6305455 7.9526935 1.9704689 6.975743 -3.2531075 0.75579435 -0.91976327 -0.56976736 0.92599285 -0.54318166 -1.6257441 6.223028 3.7863936 -0.69807726 -1.8663025 6.76213 -0.61767596 -10.436964 -0.026434597 7.5631046 3.8203645 0.85357946 1.7607715 1.3790588 3.724033 -4.9592752 4.702797 4.9182615 -2.8834517 13.12306 -6.9330316 -3.8788037 1.8305832 6.977767 6.380432 6.59968 2.5005226 -10.66905 -1.9417452 3.587733 -14.827096 9.663286 6.283539 -8.375645 6.9657345 -1.0842274 3.1729748 -8.324677 10.043508 17.609459 3.8753111 5.737998 -1.3905399 12.296632 9.491266 -5.9062595 1.0368043 2.7990315 2.1364284 15.514074 -6.56343 -7.822067 11.573141 -9.110844 1.740035 6.9259405 3.2010367 -8.385369 2.9386754 -0.71485204 6.234216 13.405832 7.957847 13.84813 -3.7218266 -11.761103 0.59088033 -5.9087963 -2.2112987 3.23096 -1.2059836 22.526356 4.700568 -7.3768945 0.078045845 6.2172365 8.570038 5.876261 -3.5377133 -3.2184632 1.3054882 9.686718 8.115177 -2.413908 -0.33576548 -9.221619 0.5273347 -9.270573 0.63319504 2.0600297 -2.0414858 2.9279225 -5.2275777 1.6371268 -1.6628783 5.8979797 5.00342 1.1140481 4.112757 1.80374 5.9772525 3.331478 0.63204044 1.6468503 1.7001622 0.96712554 -0.48843732 4.30367 10.221706 4.6930385 -1.5144035 -1.1490821 0.27792448 0.9197137 6.9648433 2.285499 -1.7170078 -6.6835995 -5.269606 -3.479875 4.9047575 -1.7216088 1.8050069 5.072925 -4.1821356 -1.6109693 -2.766081 -0.07231693 7.566506 -3.0094209 -7.6882296 -7.4386992 2.1859915 4.1453156 2.5757601 1.0997101 0.6915753 2.6277773 2.7894385 -3.0245275 -0.91079646 8.3619175 0.6886359 -10.698721 -5.464463 -2.8332908 -2.208102 -2.926104 -0.39558166 7.0352945 0.99447536 -0.9117076 -4.747276 -1.5043714 -1.7841573 2.5263221 2.158257 -5.1987867 4.9346647 5.934996 6.098731 -0.55053496 -10.024193 -5.31184 3.3597455 -6.9223776 -4.4019694 2.4869523 0.41276395 2.234138 -4.1154838 5.9775944 1.8275275 5.0695553 -2.2709856 1.2137531 0.93494135 -1.0469655 1.1255574 11.672295 12.440783 -0.168562 -3.6552372 4.143695 4.5605974 0.3369063 -3.520312 -0.24880575 0.044422522 6.967735 -7.161977 -6.0991874 -3.0687835 9.707717 4.58732 3.1335373 -5.324272 15.759599 -0.425685 2.0921803 -11.658786 -0.67892617 -2.8667762 7.766777 4.15558	6-O-alpha-D-glucopyranosyl-D-fructofuranose is a glycosylfructose that is D-fructofuranose attached to a alpha-D-glucopyranosyl unit at position 6 via a glycosidic linkage. It is found in honey and sugarcane. It has a role as a sweetening agent, an animal metabolite and a plant metabolite.
70699024	7.4579287 13.026388 3.7685318 -13.022887 5.623952 -12.028248 -6.5966663 11.96754 -10.682984 7.857307 13.796957 -14.374467 2.9265845 -3.5603952 -2.0490127 -7.8391604 0.04026322 10.193511 -21.907581 1.9759479 -11.484312 -9.528616 -2.8804383 -22.830103 -7.879853 13.365762 2.7083983 16.497402 -11.505499 -11.425547 2.3016145 -7.9516973 -2.368645 11.714509 16.492107 11.342123 -7.495089 23.86017 -4.1246905 10.673946 -3.6880333 -15.318308 -2.472587 -4.446646 -19.19569 1.4150779 -3.5705404 5.836482 -1.7018425 10.058066 14.026012 7.291133 10.696911 10.272472 8.79927 -13.666384 2.5214295 -1.4318011 0.12242085 -9.784582 -2.7389545 -18.41207 5.8977933 23.16225 9.460878 1.5846845 0.8206992 -3.1577399 7.1929846 -4.2612743 1.6442456 -1.8916562 -11.930336 10.162773 -4.474929 2.8243861 -5.8941817 12.02435 3.017769 5.3675013 -13.249775 -2.923107 0.9521782 14.585152 2.7079628 -1.7292665 6.0578313 5.296927 24.075848 -10.615993 4.186915 10.8382 10.47953 -2.5903704 -1.2704406 -0.46254727 3.8026185 -1.5847751 9.712017 14.343676 11.889142 10.20853 -9.863277 -1.8813732 -14.050068 7.9152923 3.1028707 2.9124238 7.5468082 17.826168 -11.478925 6.8527455 -16.682947 -3.7186384 4.5552 -2.309198 -6.3728147 7.858427 11.75243 18.032204 22.698555 6.3643417 -13.877233 1.0523247 9.792873 -29.093521 17.147663 21.192316 0.8822182 14.31296 21.651709 -11.064086 -8.648812 10.7795515 15.586573 -6.9786916 8.554529 4.30766 26.432003 1.6056648 -9.771237 1.6375457 2.4445233 10.589813 21.972097 -28.748274 -9.772265 23.780045 -18.299917 1.8877076 7.1802154 0.2525183 -13.659525 5.945834 -9.660605 6.4433374 11.207247 21.491495 28.12634 -2.934302 -19.263872 5.1319475 -12.866382 -13.148825 16.228867 0.8878559 13.638321 17.141457 -9.514253 11.952697 7.333825 19.300755 -1.3426294 0.1899256 -5.983955 -1.8553538 28.720606 10.588719 -20.656895 -23.512888 2.183822 3.0923507 -10.400961 1.1370245 14.979918 9.845487 -2.4790444 -1.2038517 9.35999 15.054506 6.7718835 24.408556 -3.6125906 -3.78856 -0.15212055 5.2392254 3.4105349 10.953055 8.677037 2.3193297 -11.575244 -2.7381885 7.4822865 6.762984 4.873899 -11.841048 0.67261213 -0.9792246 2.1878028 1.6186291 -6.4645233 -1.2602115 9.643678 -15.808862 0.42456532 0.039518822 -10.833001 -3.1518245 16.4934 -5.993314 -6.9112177 10.708499 -8.965933 8.666593 -32.173977 2.5057352 -12.071923 -0.29316357 -10.66462 13.680818 0.12945898 5.1244683 -9.857475 -7.5830116 1.8487508 -0.46743536 19.90824 -0.86754096 -9.094309 -1.3923271 -1.448534 -5.106884 6.808116 -6.5056667 8.713591 7.160059 2.076801 -5.495009 -6.288614 15.035336 11.645432 -0.3070602 0.36903298 4.269327 2.8717782 -6.399524 11.469642 -14.88767 -13.1360445 -8.136228 5.0221653 -11.020438 -2.717947 -8.944572 12.70455 -0.661921 5.8828897 -9.66343 14.7652025 -6.844002 -9.609411 -5.360847 3.6119435 0.30404276 4.2833967 22.409561 -7.2720976 -8.795467 12.943866 -5.887157 -7.693255 -1.8584056 -7.6552486 -2.3692217 18.005386 5.4741993 3.3792636 -1.3896716 12.692858 9.5748 15.771001 2.9655378 11.27144 -2.3651104 6.897093 -12.095475 5.582145 2.3306787 8.008876 9.69419	N-(tricosanoyl)-[(4E,6E)-tetradecasphingadienine]-1-phosphoethanolamine is a ceramide phosphoethanolamine (37:2) in which the acyl and sphingoid base specified is tricosanoyl and (4E,6E)-tetradecasphingadienine respectively. It derives from a tricosanoic acid.
10364	-0.378946 2.0027323 -1.9574543 -2.8791378 -0.9721005 -1.9634069 -2.422443 0.70699716 -1.672872 0.5814417 3.8498824 -5.149681 0.9844965 6.00083 2.2387836 -0.27274334 1.023328 -1.1295198 -5.181001 2.310285 -2.640852 -2.1779494 0.26250982 -2.5867715 -0.0010236651 -0.54536676 -0.39498046 4.747068 -1.1846812 -2.5318327 0.9073323 -1.0262712 0.4605262 2.918379 1.5785369 3.072023 0.21642202 0.8678969 -1.3393203 -0.123022445 -0.44103444 1.2337667 0.8688575 -3.5635436 -0.6304328 -1.1592147 4.673657 -1.5038575 1.3089825 3.6820796 3.2586558 -0.41740566 0.49223503 1.2461278 -1.1765286 -0.04161068 -0.87013906 -1.9842272 -1.143698 -0.41307268 -2.0543444 -1.552282 0.2964089 1.746508 -1.3773522 0.12133064 0.42570114 1.8462281 -1.2975831 0.88204765 0.48528874 1.9746844 -1.7320075 -1.1297867 -1.5044706 -1.4786835 -2.948838 3.502085 4.115823 4.1909986 0.99419343 -0.47384447 0.30143493 0.6698381 -0.09915432 -1.6043757 0.60841686 -1.4917996 4.9727187 -1.9424014 -1.9206779 -2.8483543 -0.517144 0.7263136 0.7862357 2.9311264 0.5575514 1.9623768 -3.242714 0.6272371 -0.50882137 -4.2216773 -2.89384 -0.3254704 2.0188904 0.2176489 -1.427002 -2.29002 0.27032956 0.030190706 -2.082415 -2.4798956 -2.3854954 -1.2147958 2.722227 -1.7129977 2.328267 0.6259527 -0.32164198 2.827027 0.80026025 0.51871157 -2.1625915 -0.6538955 2.7986593 -3.8556333 2.8300529 2.538436 -0.8087741 0.49603522 2.7271578 0.19365317 -4.967198 -0.62735194 2.2970083 1.5736482 -1.2025259 -0.61540616 2.5523095 2.7711575 -2.7572215 -0.55997366 -2.300925 0.7619504 4.4775805 -4.5829945 -1.0405486 0.693732 -3.03656 0.7231197 2.0226583 -2.5798252 -7.3938284 2.0587316 -0.25760457 -0.68638533 1.2087705 1.1824056 -1.0652305 -3.9564078 0.3019543 -0.3290493 -1.3527585 -2.129844 1.8790828 -0.77080584 3.8668616 2.5696716 -0.50180596 -1.6844113 -0.9136348 1.0151588 2.3678026 0.06197066 0.12037103 -2.113325 2.213552 1.5900304 -2.9923124 -0.40653074 3.002472 0.055776745 -2.440231 -0.5493209 1.6664014 -0.023657784 -3.3387322 2.4091098 -0.88063216 1.7409492 2.3955572 0.5551764 -0.34675124 -1.86321 -2.1489763 -1.9391787 0.9640845 -0.62582636 0.032941062 -0.15608743 0.92129976 -2.8546476 1.2721353 1.8678279 -0.38743445 0.119201705 -0.012884669 -1.7429873 2.942646 1.1575565 -0.4530882 2.2304728 -0.75830024 1.2529584 0.49288982 0.63556635 -0.75210035 3.2775884 -0.15523562 -1.7383782 0.8470933 -3.6131523 -3.0396857 -1.0919756 -4.1154194 -0.061981976 3.1498404 -0.59382635 -0.444189 -1.397485 3.072939 5.7333083 0.28554732 -2.3628178 -0.16480352 -0.33349714 -1.4995306 0.7252484 0.74945855 -1.1890521 -0.227222 -1.4029596 -0.3483083 0.25466076 -0.026677474 -0.80548036 0.5938946 0.37463018 -2.071834 0.7718673 0.2799676 3.3236647 1.9341433 -0.087834224 -1.7126713 -0.22896744 0.8301457 -0.9896936 0.72722125 -1.6577053 -0.40114897 -0.59316444 -2.9087296 2.2392151 -3.1551962 1.2426078 0.21576256 0.259758 0.06392518 1.9490958 1.4220136 -2.2306142 -1.0589395 3.5300636 4.3131866 -3.1856983 3.0235739 3.4834442 1.100064 -0.8087923 -4.592196 -2.748415 -2.5428755 4.1299677 2.8621745 -1.7109501 0.52533495 0.51860154 2.9828193 0.4022206 0.72336197 1.1464466 3.6264868 -3.3313062 -0.7666948 -4.043417 -0.39218906 0.073446274 -0.4050809 1.3129741	Carvacrol is a phenol that is a natural monoterpene derivative of cymene. An inhibitor of bacterial growth, it is used as a food additive. Potent activator of the human ion channels transient receptor potential V3 (TRPV3) and A1 (TRPA1). It has a role as a volatile oil component, a flavouring agent, an antimicrobial agent, an agrochemical and a TRPA1 channel agonist. It is a member of phenols, a p-menthane monoterpenoid and a botanical anti-fungal agent. It derives from a hydride of a p-cymene.
5460793	-0.058399692 1.7317872 -0.00019136071 -2.1350873 -2.6516593 -4.2120214 -0.6136161 0.424453 -1.0373682 0.17749569 1.8583087 -3.3344355 0.02786351 -0.64489263 -1.5710359 -1.2965258 -2.0345395 -1.073417 -3.682925 1.5433178 -3.5940013 -3.3546615 -1.6985629 -2.1749482 -1.7751664 1.0812093 0.62108094 1.1827179 -0.5172734 -2.2387266 0.28200597 -2.3939528 -0.09486919 2.0247974 2.4611835 1.2900672 -1.1725843 1.0681297 -0.30556196 3.600612 -1.3843156 -0.45402545 -0.9838735 -0.8059461 -1.9686966 0.66934556 0.05687277 0.66732556 -1.605292 1.5772326 3.3503494 0.60044664 -0.0349845 1.5896928 1.3164618 0.5860912 2.0733917 0.37052453 -0.8009726 -1.4810619 -0.53282696 -2.183011 1.9887886 2.3601491 -1.742575 1.3731436 2.6972456 1.37734 -0.87838215 0.18118173 0.7710339 2.832684 -2.850322 -1.7739835 -1.9187801 -0.44099456 -1.7910419 0.18698755 -0.10603142 2.6609693 -2.168706 -1.4577316 -0.87410754 1.5283737 1.3924481 -2.2353463 0.18926042 1.6825206 1.7146848 0.44941133 -1.2929173 -1.187042 -1.3666099 0.983143 -1.3112745 2.406909 0.48232615 0.44139904 -2.0488136 0.23409958 2.085352 -0.44795254 -1.1984512 -1.3753626 -0.013134025 -1.774388 -1.2347115 0.40708512 -0.9213659 0.17355543 -0.3962964 -2.7349262 -1.9278119 0.40470293 2.0528512 -0.42029756 1.0107231 1.0169414 1.780458 1.4911927 0.823596 -0.45252296 -2.430575 0.14739606 0.109581456 -1.5723205 2.9795718 3.4867096 -0.7102459 -0.89038503 3.0123982 0.40777686 -2.305555 0.7979259 2.622863 -0.3367813 -0.43901515 -0.042861454 4.2371445 -0.60955906 -0.19457704 -0.66572374 -0.5102307 2.152115 3.2386458 -3.3351743 -0.22228973 1.5171436 -0.20704365 -0.17600594 -0.08436993 -0.017242894 -3.488193 0.69559765 1.0168412 0.19693515 2.4621735 1.2097803 0.9479029 -1.2125916 -1.686935 0.56361425 -0.1409592 -2.502657 0.5382451 -2.7143903 3.3867667 1.1812816 -0.9402698 0.1278794 -1.2562697 2.5481732 0.61215043 0.23612697 -0.7134229 -0.98008776 3.3177927 2.6537263 -1.521207 -4.0864067 1.4263073 -0.49943504 -2.5043483 0.6017575 1.7676479 0.24983403 -1.1097925 0.5361291 1.8182975 2.05766 2.2847362 2.6692793 0.7743992 -1.7044156 -0.9346191 0.268412 1.7158091 1.0934523 0.011761516 -1.2271403 -1.3799744 0.5248967 1.1907644 1.5911014 0.3193915 -0.43797657 1.7733938 0.31802398 1.8354805 0.9210077 1.3152468 -0.91287845 -0.8266139 1.437178 0.8014951 1.5742879 -1.7912636 0.16668566 1.0707054 0.5702408 -0.29287803 -0.3369023 -1.1740838 1.0865762 -3.81375 -0.4908463 -1.1680198 0.31172967 -2.417193 1.8139069 0.14366817 2.7654786 -1.8610407 -0.81890315 2.2296293 -0.5141324 1.2758049 -0.788344 -0.26533595 -0.6215779 0.22236112 0.573469 0.09113826 -0.29180253 1.6730263 -1.1969985 -1.2169284 0.08963306 -1.615165 -0.1333543 2.345953 0.9391222 -0.6711036 2.1111195 -0.75484526 0.53977567 1.3885912 -1.5513715 1.0383495 0.6966391 0.43550518 -1.3466913 0.034970656 0.673043 0.7178078 1.2433491 1.579542 0.9504759 2.471203 -1.4579557 -0.03558615 -0.2097559 0.5282123 1.1026546 3.0175815 0.14908579 1.5544503 -0.39800242 -1.2462806 -0.89799166 -0.9594604 -0.5666232 -0.8186911 0.914111 2.6982763 -0.8058391 -0.4560273 0.88984185 1.0644011 -0.553728 4.420574 -0.32760072 2.1219754 -3.2050824 -1.5717996 -3.4069548 -1.6389655 0.13312998 1.7019802 0.64349353	D-threoninate is the D-enantiomer of threoninate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-threonine. It is an enantiomer of a L-threoninate.
12417	0.29427075 -1.0179696 -0.46507397 0.17236118 -3.1739323 0.68482274 0.64563817 0.9916307 -0.8492591 1.9224725 2.387761 0.048146624 1.0995532 2.030955 0.39700535 -1.1782075 4.529153 0.10703002 -2.8080685 0.17590918 -1.2766806 -1.1114986 0.23476592 -1.7425346 -2.6591532 -1.7274836 1.3528943 3.6504662 -1.1949081 -0.8595634 -0.016810566 0.33392328 0.9085512 3.3857968 2.3663638 2.432387 2.2648427 -0.3919847 -0.31339443 0.79667574 0.5400785 0.08284303 -0.07817273 -1.8882921 -0.50894874 0.7041825 2.6677444 -1.0688645 -0.23864654 1.3564966 1.5128609 0.024083208 1.6726782 -0.090857804 0.6562711 2.9415278 -0.4216562 -1.2870607 0.21997567 -0.592097 1.6622248 -0.9285347 1.1129752 2.519393 -0.9603308 -0.19517398 1.7865027 0.9441753 1.0477928 -0.6455018 -0.6533338 1.7448417 -1.946969 1.5520289 0.69345737 0.5263278 -2.1973677 0.38414145 1.3711795 0.8393018 -0.8395436 0.77547526 0.7910807 2.0580134 0.37257785 -1.4026259 0.41201463 -0.6981488 1.7197925 -0.8338368 -0.6527555 -0.5366374 1.3520825 1.4939151 -0.06266927 1.5899755 1.5197028 1.4529653 1.0108106 0.33958498 0.5128191 -0.084912755 1.4009118 -0.040846106 -0.74864346 -0.081868 -1.9550775 1.0876863 1.3452736 2.0891125 -2.5335402 -1.8101906 -2.8711183 -2.083415 -2.2302215 0.38068467 -0.21676397 0.6324233 0.1089866 1.4834224 -0.4145459 0.0969923 1.4173489 -0.686362 -0.8990405 -2.5006604 2.1168756 1.1768749 -0.1644167 2.472567 1.1590987 -1.3830253 -1.6610032 0.11436006 -0.63403636 -0.37266523 -0.12649247 1.1821392 1.9229351 1.2234184 -2.170589 -0.82066816 0.37933424 1.2972686 2.2190003 -3.4920096 -1.8295417 1.7038345 -1.5560184 0.0016267225 -0.3064032 -1.5950785 -2.7719939 1.6957747 0.11602013 -0.24627678 -1.2078418 0.521618 1.5119607 -1.0397362 0.034523137 1.7064209 -0.703971 -1.0690709 -1.0016111 0.8296887 1.5029552 2.7356565 -1.447657 -1.0093076 1.4111341 2.5792413 -0.39332294 0.09496254 0.36073166 -1.209634 2.0323243 1.9021927 -0.7213871 0.34520954 1.9324046 -1.4893223 -0.4742687 0.6809048 -0.105025955 -0.8497666 -1.1858158 0.51093304 -0.11542645 -0.13953151 0.67262506 0.74956656 1.0392762 -1.1559218 2.6192071 1.3711882 -0.03633839 -1.7866552 0.87992364 1.0936407 -0.27471486 -0.10276976 0.687795 0.13208061 -1.9140115 1.2654467 -0.84292734 -0.4389799 1.1773129 0.004382856 1.4067731 1.2593424 0.088452026 0.21385753 0.94096494 0.171339 0.025071986 0.8866298 0.7578293 1.4565545 0.85678005 -0.1890842 -0.39236134 -0.06522788 -1.5540377 -0.141989 -0.12832975 0.027260907 0.34405184 0.25404713 0.6981205 1.6617033 0.21811762 0.019219104 0.600764 -0.09577438 -0.50897723 -0.3214249 0.32174617 -1.6254112 0.010606542 1.0079855 1.2666783 -0.9298605 -0.22200578 1.2782681 0.19493318 0.31211734 -1.6448696 0.3763904 0.1610698 2.3093677 2.2389238 0.7981909 -0.80770737 -0.60915744 -0.036927477 -0.8652159 0.6529718 0.69860727 -0.46839127 1.2794809 -1.5475868 -1.8558464 -0.9057693 -0.050959915 1.7885991 0.15248139 1.7038944 0.2185674 0.099573016 -1.21267 0.39309853 0.8382927 0.6803659 -1.684225 -0.89103895 1.9470304 0.32660246 -0.41088918 -3.3354723 0.33959004 -3.3602605 0.8304039 1.4099146 -0.2469907 -1.5105183 -0.48879316 1.8626918 2.1606786 2.0039053 0.2848819 2.8024557 -1.2998374 -0.7660259 -1.7404392 -0.31068227 2.506366 0.050277486 -0.52420354	2,2-dimethylpropanal is a member of the class of propanals that is propanal substituted by two methyl groups at position 2. It is a member of propanals and a 2-methyl-branched fatty aldehyde.
135398668	-2.496571 4.88374 -4.4164886 -1.9015634 -1.6705741 -8.135774 -3.45884 5.299381 2.9457695 0.80035645 3.1240358 -8.394395 -0.25120923 8.667499 5.1314964 -1.2893672 5.8243065 -0.14027202 -12.073797 5.9654703 -4.548476 -7.581659 -0.36312327 -7.924822 0.015189394 -1.5215113 0.82294995 6.3641706 -3.6730294 -4.5425644 -1.2767144 -0.91787 5.325384 7.255187 3.0038645 7.22911 0.9882729 3.3701239 3.1463304 1.9480397 -1.3520772 3.7102706 -2.296045 -6.5785813 -0.63764364 0.85074735 6.404509 -1.6764019 0.16226467 5.664693 6.736577 -1.0327613 1.532972 7.4287214 0.8258245 -0.15712571 -5.056535 -4.455952 -2.722376 -2.5002487 -1.7607206 -3.4553351 -0.23362656 2.6937182 -5.7348742 1.9188465 1.5116857 5.3900995 -1.1324232 4.3501673 4.962409 0.3190275 -5.242838 -2.9269757 -4.349052 -3.5895061 -7.6399755 6.6053643 8.698393 8.251897 -0.3807397 -7.16154 -0.040533945 2.6404223 0.40583202 -1.0668023 -3.6289551 1.2342802 5.524534 -3.0804381 -2.446591 -4.0828767 -0.1593067 2.581442 1.3697546 1.4614464 2.068519 -2.6556783 -6.3107505 0.13981715 -0.14305192 -6.6629705 -9.079507 -2.3436058 4.4332943 -1.6162763 -0.66226184 -1.738966 -0.08575088 0.3157251 -2.1282022 -1.4447747 -4.2127504 -2.511687 6.5265985 -3.6553507 3.1083946 1.2467479 3.779271 9.27947 4.482385 -1.2793499 -7.545067 -4.0640345 6.663722 -2.9133399 10.055896 4.9964013 -3.9642289 2.5891361 4.345419 3.1473417 -11.281864 3.2029545 11.534068 4.150611 -1.5109324 -4.299475 9.497868 10.362845 -3.2733848 -4.52901 -2.921973 6.1520586 9.276839 -7.424875 -3.9366527 3.1621976 -6.7631283 1.7459848 6.0131483 -1.9781103 -15.083347 1.1133732 -0.53894854 1.1294822 10.079127 2.0728564 1.2824938 -7.3724084 -4.4823885 -0.0617944 -3.66306 -2.5448496 5.8725033 -8.858048 12.277558 4.3281674 -4.3353295 -3.7263856 -1.1892605 -0.8987795 8.294794 -3.420849 1.8503902 0.43717545 5.7081122 3.9778326 -1.0624609 2.110109 5.465514 -5.172291 -6.7751617 -1.5746999 5.1733313 -3.8851163 -6.5920954 2.5472312 0.33297458 0.27565116 8.395009 -0.18950552 1.507781 -0.3727074 -7.198111 -0.8894195 3.6434524 -3.1306286 -1.3882438 -3.925365 -1.0536832 -5.762294 1.964953 5.8448567 -2.7735066 1.1785417 3.8654058 -3.323274 7.580022 4.192379 -1.3001187 7.294081 0.6676509 1.7948631 9.061818 0.736093 -3.0562286 1.7546946 1.6990857 -2.8432193 0.23425084 -5.3865647 -7.9267597 0.6797321 -7.8355584 -1.6448482 4.0842 -0.7237562 1.5207672 -5.3748107 2.6783154 8.541529 -2.0266943 -2.265759 -2.8644617 0.573988 0.2605294 -0.5952052 0.71040356 -1.5766704 2.1013243 -6.359816 -4.914337 1.4607984 1.230549 -5.129994 4.4026685 1.3236115 -2.3093889 1.1170329 6.4882784 3.507998 2.562886 0.67589796 -4.079838 -0.18854645 4.239309 -7.3707404 4.296893 -6.04796 -1.1867024 -6.8615017 -6.550271 3.6269119 -8.3829365 0.8518154 1.6141255 1.0308847 1.6938016 1.5467669 3.7939653 1.1062994 2.5195022 12.114702 8.391077 -2.95128 3.5114622 2.9026387 -1.4575341 -2.3951266 -7.2908688 -3.7854087 -1.2806942 3.3352664 4.675687 -6.6122465 2.722567 -0.5427961 4.259743 -1.1810732 3.829732 -2.1878035 6.71603 -3.1172454 -0.40174884 -5.507263 2.461761 -1.4287852 4.0911665 4.0522633	Pyrroloquinoline quinol is a pyrroloquinoline having hydroxy groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It is a tricarboxylic acid and a pyrroloquinoline cofactor. It is a conjugate acid of a pyrroloquinoline quinol(3-) and a pyrroloquinoline quinol(4-).
94504	-5.7647963 1.4864175 -2.3763657 -0.5352717 1.3297719 -7.55005 -8.394755 -0.19037914 -1.7863934 2.7374651 8.17027 -10.96227 -0.07024446 13.715826 5.4822097 0.39387888 4.2059455 2.4972546 -12.336936 6.471778 -2.6278772 -5.5714593 -4.137125 -7.2385054 -2.010681 1.0598576 -4.0104423 13.284801 -0.4067637 -2.2269835 5.7074804 -5.793092 5.216246 3.5172067 1.7312268 3.9180903 -0.50252044 3.3048863 -1.7194556 -3.1148932 -4.76386 3.0469563 1.3450584 -4.860652 2.09661 -10.250556 8.979477 -6.0616245 1.437757 6.504217 6.977176 -4.1898494 6.1402345 5.1842 -0.19941753 0.9355431 -5.518128 -2.096989 -4.619161 -0.9323887 -3.243747 -3.5439856 -5.8855667 7.8369503 2.1387174 -4.2054987 3.5649576 0.67124313 2.7883935 0.5927396 -0.7842921 -1.3584164 -0.0029343069 1.6813391 0.46173823 -2.3714612 -8.755352 14.454582 7.7967367 5.0955772 0.26395577 -4.662618 2.8852215 1.0104043 0.61695886 -1.9387202 1.565628 -6.471161 14.218843 -5.762558 -2.0521648 -3.920823 0.39696428 -2.868513 -2.0420449 2.1297104 0.73122865 1.6858345 -2.5047505 -2.5511496 -0.060013894 -7.7766266 -9.714245 -5.800515 8.04343 5.557727 1.3279934 -8.284726 3.4415088 5.889697 -4.052232 -3.2495565 -6.5768404 -1.7242491 10.918644 -4.2348137 1.2225988 0.8724079 4.7978005 4.8517656 4.0521183 1.3471866 -5.2215037 -0.37112534 10.538859 -13.954786 8.448582 9.083731 -3.4618645 3.679357 3.4917126 1.2977839 -9.143297 2.9731379 10.79935 6.986624 2.6604307 -2.1202035 4.9485464 7.146433 -2.9609246 -0.9416398 -0.6236951 4.7744665 8.036255 -6.816343 -0.17389515 0.99695635 -8.901708 0.7699552 6.168981 -2.776111 -14.096338 1.3400733 -1.9106483 2.4833834 8.54338 -1.3782661 4.0904346 -7.9829288 -7.5983834 0.23915656 -3.9770124 -4.075385 8.630944 -3.6958032 11.679954 6.364935 -3.8648274 -5.3983316 2.093628 3.5575237 7.315123 -1.9504448 0.5900326 -3.6288009 4.21521 4.825484 -7.4726686 2.9171937 2.8370216 0.7576193 -8.745477 -3.7599933 6.434332 -1.7644862 -3.2826674 3.1339793 1.7118242 1.6919818 4.792961 -4.3810487 1.5155082 0.19367635 -4.2860074 0.41210508 3.9774969 -0.59179235 1.5719308 0.024704307 1.0250596 -5.7950144 2.8357382 5.2975407 2.810976 -0.06993285 -1.351592 -1.8781474 1.8195864 3.349756 -0.13113204 2.605171 3.3884177 -4.545688 4.876915 3.5426507 -1.0266782 2.0182228 -3.5397973 -2.543324 7.3402405 -10.438687 -9.312068 -1.0177681 -6.926594 -3.2554636 6.845392 -2.4239635 -1.1359836 -5.390662 3.2109919 6.8403764 2.850327 -1.840539 -1.3092762 1.9674258 -1.9301435 2.669643 -2.7106721 -0.8714478 -0.47715884 -7.9577084 -6.2147346 1.3982291 2.2937124 -3.953711 4.6151867 0.6199373 -6.1901846 0.22072046 4.2385693 7.38825 4.8104467 1.8647966 -6.1424265 -0.08014813 4.1039543 -7.2317767 -1.9853345 -7.1051087 -2.9970157 -7.358677 -5.1712775 3.9343038 -9.02294 -1.05059 -4.453196 1.5236923 1.6792223 5.99366 0.6810636 -6.3209395 0.5955519 7.510426 13.356051 -5.530197 3.0796237 5.475328 -0.63935226 -0.8703635 -14.000234 -7.151219 -9.254904 9.888363 7.9323916 -5.635162 2.8442352 -1.978313 9.197507 -0.9138524 0.88425773 -0.56127334 11.21558 -3.1032941 3.7650368 -7.3727098 0.8289131 -4.1205826 0.46676874 8.848662	(-)-bursehernin is a butan-4-olide that is (-)-pluviatolide in which the phenolic hydroxy group has been converted to the corresponding methyl ether. It has a role as a plant metabolite. It is an aromatic ether, a member of benzodioxoles, a butan-4-olide and a lignan. It derives from a (-)-pluviatolide.
91861230	-1.701023 6.441451 3.9790263 0.043847505 0.5437268 -17.139078 1.6246042 -0.79571545 10.517639 3.4071314 -1.2444682 -5.0824695 -8.424275 7.046605 4.1481442 -1.9141626 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.277715 1.5369998 4.501811 1.5627033 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.094048 2.302013 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.9637346 -0.88776684 17.341629 5.356454 -2.3460994 8.077423 0.19299094 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910148 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.787232 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.5320797 -12.579142 9.675127 -1.3546339 1.2413392 -5.757953 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763276 -0.43349332 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377615 -0.15808362 8.469771 3.7748294 0.0046166927 3.1426895 1.8694167 2.4217937 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907014 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105325 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555674 2.2617521 8.380505 3.1322417 -8.042366 2.7388835 -0.36048096 5.4411435 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.770262 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.531041 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.3726635 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722097 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.5551091 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020586 1.73434 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227598 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704473 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.333713 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.534826 2.6707485 0.91417634 1.9342321 2.9497917 2.7416382 -2.8670764 0.35407656 9.595621 -0.3577093 -10.9333515 -4.861166 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.7707977 2.7140553 2.797403 -6.160923 4.8424735 6.7690454 7.316734 -0.25629258 -12.374178 -6.167197 3.4098482 -6.7199664 -5.118629 2.6092381 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616864 0.8222878 1.0412396 0.07725111 0.3658433 12.836651 12.810394 -0.45374638 -5.7179894 5.6334615 5.1078897 1.3326108 -3.0994263 1.2280666 -0.58584666 8.282788 -7.378695 -5.236898 -3.9954078 10.163039 3.6362581 2.6352985 -4.35616 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.2058125	Beta-D-Glcp-(1->4)-D-Galp is a glycosylgalactose consisting of beta-D-glucopyranose and D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a beta-D-galactose.
5353738	-1.0917383 1.0925884 -3.786961 -3.4168818 -5.417254 -4.5834885 -4.044197 4.6541767 0.73594826 4.8363714 9.412368 -6.7883196 2.9611692 15.334185 7.834513 -1.3080273 14.229505 -1.4574045 -17.662352 0.9287926 -4.117285 -8.7469225 0.32971764 -8.274351 -0.75161165 -5.2190223 2.7278075 15.68673 -4.956592 -1.6031983 -1.8781016 -0.64518243 5.848574 5.248609 5.0367136 6.0322704 2.9534295 2.7553985 1.0702689 -1.8067296 2.8007822 -1.8624089 -1.6991298 -11.4443445 1.3684837 -1.1977184 8.753751 -4.8296976 3.526158 9.119449 6.9750767 -0.30229926 7.267558 8.441132 0.42765403 5.837737 -8.433662 -5.08123 -3.4424348 -4.822348 0.7501483 -4.4653482 -0.8972577 6.520848 -1.5525589 -0.559476 4.3288627 2.695771 2.5752566 5.116265 5.0145626 -2.352771 -5.245349 2.473845 -2.370413 -3.748836 -8.501945 11.014035 11.83552 5.800466 -2.6393368 -4.473803 -0.06931357 2.1055675 1.8160393 -1.1559136 -0.8008081 -3.2224827 10.15086 -3.3858478 -2.636163 -4.810181 2.9055476 0.7773041 1.6938174 2.9347887 3.9081955 1.5812349 -2.700028 0.21834373 2.887982 -7.918183 -9.302926 -3.061192 3.6502788 3.0433621 -0.88790536 -0.3255167 5.3676286 -2.4600165 -6.5633206 -1.7477907 -7.209359 -2.0530999 3.1212044 -5.7148705 -2.5767803 -2.887274 5.6767416 11.525152 5.3313365 1.1431222 -2.1424203 -3.392061 6.5218215 -9.306182 6.198233 5.1100583 -6.5060086 6.5511394 3.6722517 -1.2765098 -12.816419 3.0273817 12.78162 4.2424316 -3.3801043 -1.9461458 9.594969 11.548364 -7.686988 -5.6404333 -2.4783163 10.487881 11.350381 -12.609109 -2.5475352 2.182753 -12.160721 0.19809064 4.4419026 -3.4968274 -21.1058 7.5482683 -1.997896 1.674098 5.5888176 6.950214 3.5581062 -8.510381 -5.100745 4.644149 -1.6707491 -8.343826 6.8261385 -2.5079107 11.085876 9.259283 -3.730057 -5.9190025 0.31436166 7.940898 4.9236207 -2.8394096 -0.4352332 -1.7126634 8.368704 3.2596946 -3.8572688 3.8538628 5.8029003 -5.0465655 -8.953319 -3.258422 6.0266013 -4.391531 -8.996277 3.869219 1.389031 1.5645739 5.802965 3.0832376 1.9709158 -0.44264236 -3.7076807 2.761599 5.4612417 -5.3141418 -0.5535002 0.28173214 1.2962279 -8.427772 4.6320786 4.0665846 -4.592374 -1.6558696 -0.010517627 -5.5790315 6.523336 -0.116753206 -3.1968405 8.469302 -0.39085844 -2.4335506 4.671105 0.9820539 0.8683424 4.4793468 1.0186067 -2.1503716 1.6123842 -3.9872782 -5.2048187 1.4140463 -10.204626 -0.844722 6.303657 -2.677045 3.5774643 -4.887794 5.831683 7.38742 3.4402342 -2.3490484 -3.1623871 -0.4301738 -0.97336227 -1.7795589 -1.201593 -7.088831 2.2631803 -4.292962 -2.9690185 -3.4839697 2.712189 2.4892635 3.356151 0.0188265 -3.1828253 4.4989805 1.6326456 7.8181853 4.950516 1.5066695 -4.2984915 -3.7333565 4.511022 -9.935926 2.1879406 -4.94683 -0.43651462 -6.1427794 -7.186576 1.6791121 -9.075134 3.496873 2.8154619 3.1003363 3.878994 5.188918 4.7583876 -4.5409446 0.6255663 13.426197 8.11341 -2.7953408 4.2160273 9.35565 3.5452323 -2.732494 -16.985573 -3.1287422 -11.822051 5.0874615 6.7581296 -7.804793 0.17982078 -1.1309007 11.346235 5.3811455 4.351204 2.2619116 11.857333 -1.3642181 0.21795948 -6.8930235 3.491536 2.0608618 3.166075 1.853975	Macluraxanthone C is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 6, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It has a role as a metabolite, an anti-HIV agent and an antineoplastic agent. It is a member of xanthones and a member of phenols.
7060140	1.1130111 5.2456083 -0.37258983 -2.4972577 0.7151338 -6.434322 -4.5256443 3.331227 -0.15431386 2.109151 5.029014 -4.779791 0.09798305 1.6064346 1.118927 -1.5375173 -0.6652489 -0.2459971 -5.1376777 2.6942856 -4.3125515 -4.4813957 -1.0664232 -4.5796175 -0.9303199 -0.21091652 -0.5203471 2.8239846 -1.8077174 -4.001792 -2.1552675 -2.8026485 1.8876408 2.3356807 0.65532684 3.9761436 0.021666322 3.3404832 1.1317109 2.8585422 -3.1673331 0.17582232 0.7367825 -0.8738682 -0.90731144 1.1811336 4.1791363 -2.3758287 -2.7870946 0.3255884 5.8876767 -0.8658082 2.084072 3.4824717 0.42442656 -1.4659128 -0.09082048 -2.987126 -3.9918015 0.029988572 0.9392921 -0.16553292 -0.6058288 -1.0966383 -0.73958236 2.3014812 2.3670592 2.5901778 -1.0041462 1.6984262 1.6556913 -0.693333 -1.1179376 -0.24640697 -2.9128551 -2.309071 -2.762619 2.1634846 5.9793205 2.6146026 0.10152691 -5.550228 -1.0656772 0.23051582 0.8078135 -2.3720453 -1.5598514 1.6700902 2.2476764 0.8790803 -1.3937358 -1.7726762 -0.8948696 1.6240586 -1.3356221 1.0329171 3.2467964 -2.5422566 -3.8655574 -0.28698593 -0.7299932 -1.2538297 -2.7765749 -1.1278644 -0.47349522 -0.9566573 0.6224076 -4.3025193 2.7118883 0.20220286 -4.1126266 -1.6150465 -1.9185045 -0.097286105 3.855973 -0.86996776 -0.09482615 -0.65046865 1.6779274 3.4682577 3.4420211 -2.640695 -4.408259 -4.130078 4.228611 -2.044337 4.622162 3.9073396 -0.53309053 0.32580137 1.3807817 -1.4230411 -4.3445187 2.5727367 2.011619 2.5587003 0.48874432 -4.658029 3.50328 2.3060338 2.1007822 -1.5515467 -1.1119254 2.4961567 6.5946903 -2.4722273 -0.044931903 4.662898 -1.6198949 0.15430087 4.014291 -1.961666 -5.008574 -2.262293 0.44416502 0.7508861 3.566305 -0.0471064 -0.2847541 -1.6610988 -2.2674005 -0.34381908 -3.0294776 -0.52829295 3.0501218 -4.1542387 6.1150956 3.039067 -4.2882004 -2.8801656 1.2547538 -0.10170382 4.5477943 -2.350974 3.8583112 -0.9888996 5.273936 2.1239102 -0.7745195 0.4081368 3.5301497 -0.57936585 -3.893224 -2.5276651 0.9108473 0.24075943 -4.9447994 2.099139 0.6519146 0.48116958 5.2729506 1.3746942 -0.8233339 -0.89238584 -6.970301 -0.74534374 1.4963572 -0.50130904 -1.4565971 -2.0312164 -3.6330948 -5.113379 1.5205085 2.9854035 0.27362213 0.042814966 2.380847 -1.9131538 4.2851124 3.7497976 -2.7275512 4.1224413 0.08607894 2.9741402 2.877199 -0.7210807 -1.7014785 0.4640491 -0.56615293 -1.692971 1.3902918 -4.055807 -4.675302 -1.2007135 -3.6429174 -1.1192874 6.4119678 -3.7945204 0.540195 -3.84023 0.6074231 6.986297 0.20715845 -0.5362732 0.3073336 0.9328717 -1.2189848 0.039129436 2.4717965 0.58377033 2.2771387 -3.487303 -2.5750082 1.4255103 0.68841344 -2.8166199 4.4004903 1.5078642 -2.5680335 2.0571148 1.523018 4.327142 3.480111 -1.3106918 -4.092917 -0.52949595 2.932882 -4.1939793 1.5618467 -5.725418 1.7310845 -2.2458735 -0.88927543 1.9485867 -2.9446363 -1.1029099 -0.8742228 2.4879315 1.9447275 2.8247788 1.9911953 1.564913 4.279858 6.345297 6.596694 -3.1313891 5.282892 1.0763973 0.60917026 -0.3508237 -4.053591 -3.8473036 -2.2548046 2.2005918 3.0625286 -2.411349 2.464394 -0.8601886 0.6853684 -1.4788264 5.4051228 1.60656 2.7523246 -2.7758386 3.2377002 -1.9353324 0.320239 -0.038481265 0.9451891 2.2809415	5-nitroanthranilate is an anthranilate obtained by removal of a proton from the carboxylic acid group of 5-nitroanthranilic acid. It is a conjugate base of a 5-nitroanthranilic acid.
10022393	-3.7862897 5.1431804 -0.8188915 -2.427771 0.00019048527 -10.0762825 -8.25144 -0.88115543 -1.5533369 3.5161183 8.608841 -9.099376 -0.20838512 13.387523 7.071379 2.7352474 4.112022 -0.1233207 -14.643824 8.445707 -4.370991 -5.492082 -1.0094953 -7.6975102 -2.141034 0.7873716 -1.5641558 11.839536 -1.2022066 -1.9030385 4.546958 -3.498507 4.2717643 6.1004076 3.8707585 3.38617 -0.34297955 3.9662156 -2.4644666 -2.8873503 -4.9687867 3.7725732 0.7042326 -4.799921 1.8811743 -7.823738 8.258251 -3.894214 1.3144903 9.791875 7.3583975 -2.8825927 5.012156 1.7541765 0.7170201 1.288099 -5.0599785 -0.62176865 -4.13596 -2.2057962 -3.9107208 -4.5728335 -2.7266047 6.3903947 0.79617536 -5.0879483 2.4915056 0.7117896 0.14332372 1.1165606 0.87586737 2.7496274 -0.59694946 2.5875633 -1.2148788 -3.6123586 -9.490617 12.447176 7.3723674 6.5036354 -0.4688351 -5.210104 0.22795433 -0.87481076 1.2677615 -4.067618 0.71092415 -4.032603 13.756194 -3.8251956 -2.0539658 -7.0188913 0.7942591 0.13520095 1.0444164 3.2146997 1.5517478 0.84433997 -4.3601108 -1.7698398 2.5383697 -7.673631 -9.346547 -4.175074 7.5395217 3.4304311 -1.974847 -5.824093 2.8669424 1.7460971 -4.812013 -3.4278824 -3.5791564 -1.6770166 12.05631 -5.779278 0.583332 0.8137131 3.261842 4.603978 5.007414 1.9380562 -6.995446 -1.190162 9.502196 -11.944082 7.6009 8.220584 -6.824464 2.8906186 2.079122 2.102162 -10.564673 1.99231 11.12995 5.700533 -0.25874686 -2.7541368 6.1283083 7.1543593 -4.9138207 -0.83768654 -0.87680686 4.2455306 11.996918 -9.432364 -1.9856097 3.5102658 -8.353824 3.5423 8.008984 -2.6416686 -14.570255 3.639882 -1.8267547 5.1058006 9.264861 2.3447816 3.6944156 -8.631056 -7.3363466 -0.94011617 -2.596136 -4.0198174 7.643348 -2.7848997 14.285308 6.4871492 -4.039776 -4.0079236 0.9187101 3.3383396 6.9776206 -2.9250734 1.72732 -2.3938453 5.875593 4.6028833 -6.2695155 1.086997 2.321076 -0.6796932 -10.0041 -3.3853056 5.1349688 -2.2706199 -3.1042855 -0.15019989 1.2819152 2.4931993 4.3525476 -1.0138662 1.4571476 0.050085574 -5.8434978 1.897748 4.5220556 -2.2177114 0.71050364 -0.35198918 3.6567035 -5.1744986 4.7568645 6.116297 3.7134628 -0.57301986 -2.3813534 -1.7431972 4.7209992 4.0570545 -0.5479959 2.9402745 -1.2490716 -3.0693288 1.8472903 3.1048477 -0.6695991 4.8622785 0.64919364 -5.3378243 5.1725655 -9.472017 -5.53672 0.81827134 -8.392457 -4.0841494 4.142827 -0.76263267 -1.0088371 -2.5250354 4.849457 9.375017 1.7388422 -1.5040971 -2.052542 0.17158604 -2.0103347 2.8209758 -3.4225657 -3.3895419 -0.26403463 -5.6030927 -3.2507954 -0.5264096 3.9504821 -0.7069205 1.1359285 -0.5395616 -3.3654723 1.4340441 1.7983923 7.3056006 3.3571239 2.3958125 -2.9448836 0.051119197 2.3882632 -9.120335 -1.6896969 -2.5938106 -3.3641586 -5.326048 -3.8858979 2.9472485 -6.6307116 -1.4889758 -1.3857334 0.7963176 2.0121334 4.7583795 2.3514698 -4.3883295 -1.30472 6.9637694 13.119322 -0.9290565 4.9228144 3.1969674 2.9550185 1.0334058 -9.911479 -7.165128 -6.802378 7.5981274 8.159032 -6.958145 1.5371908 -1.40537 8.7530985 0.68391716 0.7399171 0.020687182 11.632622 -4.5877514 2.9810567 -8.325375 0.26727784 -3.9112434 2.8756812 6.732336	(7R)-7-hydroxylariciresinol is a lignan that consists of a tetrahudrofuran substituted by a 4-hydroxy-3-methoxyphenyl group at position 5, a hydroxymethyl group at position 4 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 3. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a tetrol, a member of oxolanes and a member of guaiacols.
3024830	2.6535592 4.167019 2.360199 -9.170213 3.0692794 -5.4482713 -2.573886 7.2761583 -6.734781 3.7911665 6.0100946 -11.31168 -0.101566315 -4.3654184 -2.6617274 -4.2957788 -3.502948 6.4443836 -10.663666 -1.1106018 -7.1744795 -4.4329457 0.25979817 -16.639807 -2.4023108 9.98536 0.5693953 9.057378 -6.8226194 -5.403371 2.2432456 -6.03383 -1.6375178 6.5952826 7.954717 7.3954234 -7.3952394 17.733713 -3.7876205 8.458177 -3.218958 -12.061357 -0.9604088 -2.1145694 -11.580735 -0.5358438 -4.0862255 4.809529 -0.40858567 9.432993 7.765348 4.8743215 6.798865 6.1182647 5.424251 -9.598168 2.8832786 -1.0090649 1.2706771 -3.995107 -2.7143345 -14.183889 2.2760136 15.612129 8.938206 0.14430186 -1.4632446 -2.059758 2.5901809 -2.2724316 -1.2169311 -3.116064 -4.377224 8.096079 -2.6980917 0.8148442 0.28902572 7.4812226 1.3303068 1.1360202 -9.163348 -1.9613156 1.3889592 8.163062 3.0107594 -0.81257856 5.9095945 3.955116 15.63667 -6.6453657 3.520834 8.123787 6.3052053 -2.5410397 1.9751703 -1.1698977 0.6169564 0.13999912 6.457524 10.331541 7.1514516 6.544633 -6.365084 -1.0305766 -10.131623 6.9744325 1.8180859 4.6028595 4.6926904 10.8587475 -5.751251 7.7873774 -9.060653 -2.3787894 2.6836205 -2.371769 -2.2378132 5.040172 7.659687 11.810512 14.0122385 6.2080164 -10.305682 -0.66053754 3.7133257 -16.412148 7.393371 12.66093 1.1481913 6.3836155 13.981485 -8.754969 -4.5612483 5.019911 8.1551485 -3.7546465 6.061054 4.0410376 16.335863 -2.3081377 -10.002873 1.7186592 0.96005106 6.135256 13.940083 -17.995924 -6.613325 13.539928 -9.812831 2.4204497 4.5083184 -0.30954945 -7.8493896 4.163011 -7.2466116 4.934042 7.6736608 13.06251 17.453156 0.14987144 -10.582167 2.1478047 -7.2481494 -9.138354 9.735867 2.6517112 7.5958085 10.681379 -4.7432275 9.543838 4.864257 10.964026 -1.9003813 0.07768525 -3.6825185 -0.8065314 16.632462 6.6029444 -16.190285 -17.111517 0.7507109 1.6733994 -5.959619 1.8050606 8.977949 5.737245 -1.7781566 0.7423738 7.523505 11.58979 2.577917 15.410353 -5.3447366 0.0008945614 -0.9303818 2.3919308 0.29209778 8.625079 6.6724057 2.1464314 -7.743961 -1.308665 4.416834 4.3184648 3.0473661 -11.058322 0.3000038 -0.17489831 -0.39071763 0.8496888 -4.737807 -1.1138833 6.4217725 -11.384563 -0.9536124 -1.3279536 -9.344533 -1.4874611 10.621563 -6.066039 -4.4856787 6.627931 -5.0594926 6.044745 -22.757204 2.1019604 -6.484287 0.61656207 -8.193816 10.110436 -0.6522921 2.4074776 -6.7665586 -5.1995726 0.95959866 -0.23081425 13.649201 1.3911123 -5.606078 1.8490775 -1.5587949 -5.130751 4.841436 -3.3743815 5.77006 5.6015983 2.7784991 -3.8965442 -5.076806 9.384142 7.1283727 -1.1971408 -1.5320985 3.326549 1.5587822 -4.512586 6.893056 -10.007605 -9.076418 -4.452619 1.0043275 -6.9593096 0.11733115 -5.222899 7.1726 -0.42349124 1.0793719 -9.288966 9.784232 -3.8034558 -6.1373935 -5.2967887 -0.13536486 2.218127 1.3831546 14.197588 -5.524732 -6.1117125 9.526766 -5.578997 -6.632708 -2.120188 -3.7309027 -3.5216494 11.173758 4.2389154 1.5914279 0.21651703 8.00912 7.0419083 9.232697 2.9433122 7.6441684 -0.35292608 3.9679062 -10.638332 7.1169605 -1.0063077 5.5149317 6.9907866	1,2-hexacosanediol is a glycol that is hexacosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hexacosane.
53359461	-1.1790059 8.759153 0.59962845 -3.9997182 1.276173 -15.997377 -5.4084077 3.0151849 1.3875766 3.7283123 7.0157423 -8.99517 -1.3295194 10.111547 6.8760014 -2.4967532 4.902669 -2.4187295 -19.053194 9.871923 -6.107761 -9.580156 -4.144453 -10.143068 -3.5577168 -0.5509637 2.304883 9.4222145 -2.2695837 -5.9775505 0.3554809 -1.4589853 4.457086 6.0544634 9.065571 4.713447 1.8242271 6.049049 2.0943735 0.6357551 -7.5656443 3.4598567 0.36183757 -4.110606 -1.080127 -0.6734443 6.1333942 -0.14954224 -1.030442 10.590601 9.125474 0.24633606 4.6277027 2.2751062 3.662821 -0.6531732 -6.4263706 0.26011938 -2.7739322 -1.3325062 -0.15432335 -3.020318 -1.4652672 3.2258344 -3.4649754 2.502797 0.46655133 1.2973511 -1.9058691 -2.617053 2.9144056 2.7805283 -5.6675506 2.411445 -2.2110765 -5.6201415 -12.670423 11.521382 5.369035 7.6888943 -0.36887485 -6.856734 -1.204722 0.60809886 0.7735393 -2.4044604 1.5277575 -1.1032792 8.809032 -4.441098 -1.0832409 -6.342833 0.78015196 1.8811818 1.0676014 -2.6051865 4.519024 0.691099 -7.4973373 -1.0309399 3.4867244 -4.370601 -10.462314 -1.4988103 6.0662837 3.6408875 -0.2599406 -2.8892808 2.9642718 1.0257332 -4.3745837 -0.6353374 -1.8871065 -4.9184513 11.066772 -7.046498 1.1470487 4.7846756 5.2732797 9.004434 6.5354967 -0.20515591 -8.243082 -3.3396835 9.116117 -13.70005 10.024429 8.37467 -7.18855 3.7749355 3.1557744 2.6640794 -11.744885 5.855753 14.519363 6.3732643 0.15443218 -7.433343 8.777377 10.853391 -4.909161 1.2483544 1.6155462 4.3041887 18.1537 -10.225425 -5.9460263 7.7260017 -9.738359 2.5367577 11.522413 -3.3162663 -14.310254 3.5362418 -1.7168577 3.3567386 10.042131 3.9829144 9.479329 -8.2304 -8.932365 0.6865397 -3.9689424 -2.8390996 9.495072 -2.7127512 20.377016 7.239453 -6.5060215 -3.0421662 3.1898549 5.947697 8.698466 -2.221104 0.27533126 0.029241502 9.9269705 3.7441778 -5.618208 1.1094005 1.783935 -1.6869413 -11.6608925 -2.5487974 2.879368 -2.53399 -5.0203066 -3.2072816 -1.680764 -1.0867501 9.3733635 1.4593484 1.9902451 2.0716944 -4.059776 2.9923623 5.7152853 -0.40344274 1.11745 -0.0943553 1.5160236 -7.661494 3.24699 7.391218 2.121798 -0.23727965 -0.5211771 -3.4837008 6.647611 5.2383094 -0.32210243 5.4585724 -0.6917512 -1.4460735 3.184493 3.7149878 -2.8288393 1.3197622 2.9862194 -6.7587466 0.6790475 -5.408514 -7.9980774 2.7594233 -6.934833 -3.161864 0.5467123 0.36412752 3.9278846 -1.1432858 3.5265265 10.003165 3.1786585 -1.8353204 -4.794707 -1.826416 1.6849489 -0.30168343 -6.670418 -4.148106 -2.2916138 -5.3867483 -2.640896 -0.51729405 4.1549964 -0.3813784 1.6254377 -2.4373982 -4.390798 2.1017737 2.9593701 7.5455475 -0.60578465 1.5196368 -0.35378206 2.392773 4.22682 -9.984641 -2.6782777 -4.2167444 -4.224309 -7.296756 -4.502365 1.1910933 -6.0549674 -1.6863604 4.203295 2.4619303 4.612487 2.3636389 2.294325 -1.2897947 1.0192349 8.370035 12.095792 3.9389846 2.6844394 2.9143684 3.841015 1.4666762 -6.6733174 -6.1052966 -2.7281883 5.802186 7.167417 -6.466493 2.0347407 -2.420324 9.180101 3.3160722 2.303395 -1.26597 11.9922085 -1.5722542 3.4955149 -9.063381 1.8677639 -1.501138 5.9535456 5.9750285	Hydrangeic acid 4'-O-beta-D-glucopyranoside is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 6 and a 2-phenylethenyl group at position 2 which in turn is attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a monohydroxybenzoic acid, a monosaccharide derivative and a beta-D-glucoside.
118796868	-1.1062876 4.0173974 -1.150198 -7.0558805 -0.4698544 -8.289367 0.6903839 5.0233912 -3.0702863 1.0960886 1.7843271 -6.8227305 0.49882177 -4.3248734 -2.0063376 -4.6528845 0.3648992 -0.6792127 -8.108164 5.2415614 -6.0556817 -7.519147 -2.5538096 -7.8717875 -2.1324878 2.9012756 4.6851397 2.7155228 -4.2714515 -8.00023 -1.179126 -3.4766984 2.0849135 7.3117075 2.2606764 5.949342 -0.95947146 7.025114 1.2683265 9.767172 -4.2719135 1.0403681 -1.1059104 -0.5784433 -9.618804 1.105098 -0.58804953 2.5153034 -3.3329203 5.769485 4.972003 3.0889046 1.2781157 5.15287 4.699282 -0.25677264 3.0813437 1.1813847 0.44068483 -3.200136 0.4868349 -4.600403 6.639985 5.0689173 -5.674197 3.8275404 4.672151 2.416263 1.0865434 1.5418532 2.8080857 5.279245 -6.470363 1.1254508 -3.7219794 -1.7742352 -4.2695694 -0.37073547 0.7169636 5.093329 -7.340399 -6.491113 -2.7000399 5.38804 5.0104055 -4.550054 -1.9933953 5.1421857 4.242005 -0.07191183 -1.1278664 1.4284523 -0.18127616 6.0615506 -0.16905294 1.1953645 1.5126613 -2.842544 -3.4751363 0.5727286 2.8328953 1.716893 -4.7090855 -4.8029733 -1.5731368 -2.297156 -3.991012 -0.09074233 -1.2316633 4.656792 -4.883793 -2.366033 -5.779571 0.66180503 0.3942972 -2.2975495 2.4902978 5.045846 0.94450057 5.7806067 2.3574998 -0.4138989 -4.95354 -2.1475887 2.1602294 -4.8137836 8.158586 8.49536 -2.4353485 2.0126538 7.938122 1.2684947 -4.7726707 5.043579 6.4188743 -1.6959159 -2.2414508 -0.16103172 14.148167 -0.14667974 -1.0372757 -1.7446892 1.5072725 6.404044 9.019033 -10.426617 -3.0716262 5.3591957 -4.861226 1.3252226 3.0250103 -1.6914037 -5.3068414 2.1864915 -0.66715014 1.544323 8.991627 5.050679 7.4429097 -2.5511734 -10.595468 0.56802845 -2.9435668 -5.0272117 1.5914085 -7.4114604 10.965398 3.951488 -5.2613115 0.9138591 -1.1929735 3.8427756 3.8551266 1.531631 -0.3969066 -1.5451901 12.023401 7.9850974 -8.060534 -9.400449 5.886366 -3.6239045 -6.626792 3.6261725 6.2955036 4.3994617 -3.8973215 0.22377658 3.504856 4.9270506 8.043006 6.698082 2.7135086 -3.9360652 -3.1549647 1.6923647 4.4238825 3.8427365 2.21212 -3.004005 -7.399597 -2.2207096 1.9005759 5.260608 -1.938132 -2.654157 4.7459064 2.8776598 4.6754 4.553684 1.9534389 1.7960576 0.8908546 -2.3745217 4.987954 1.0583373 -8.042486 -2.2576487 5.526814 0.40018684 -0.9387765 6.009086 -5.5196686 5.276407 -9.032576 1.1754148 -3.019291 5.159838 -6.559251 3.7867138 0.23819175 2.4430695 -7.7172585 -3.9639997 1.8038824 2.458411 5.0384607 -0.025721341 -2.5799 -0.35405833 3.0837371 0.7238286 -1.5745735 -0.0829463 2.3317385 -5.3323894 -0.6676589 -1.4161229 -4.9015255 1.1743709 8.84806 2.6919556 -2.491785 2.8619282 -3.3071437 -0.21068877 8.495202 -3.9037793 1.2464573 -1.7394775 1.3335228 -7.9593077 -0.64675343 -0.57043767 0.8573408 1.0442 4.2359242 1.8388011 5.538775 -4.761717 -3.2283359 1.7109934 5.3368835 5.4751635 5.8975058 -0.27972785 -3.4148822 -1.2146755 -3.1403568 -1.8232017 -6.3823757 1.2145588 2.4683108 0.49334997 5.8974624 -1.3949957 1.2391671 1.1051719 4.635259 -2.2761717 11.030632 -3.8657906 5.65483 -2.8487623 -1.967693 -7.7716355 1.8863387 0.07765161 6.8300257 4.2224545	Asp-Gly-Glu is a tripeptide composed of L-aspartic acid, glycine, and L-glutamic acid units joined in sequence. It is a conjugate acid of an Asp-Gly-Glu(3-).
124202346	-1.8015162 3.1448257 0.7603534 -5.5714984 -1.2197307 -7.866 -0.070207804 0.77304304 -2.5432885 1.2883278 3.699518 -5.670082 0.43816835 -1.3600436 0.15430373 -2.3440268 -0.34009346 -2.946506 -6.6562724 3.878983 -6.0212708 -5.53027 -3.2368093 -6.3541903 -3.6065958 2.0846255 4.0442266 4.5641956 -2.7285705 -5.966687 0.45842746 -3.1233172 0.02171446 6.9255652 3.8748004 4.758211 -3.0311909 3.6724372 0.9105779 7.2197 -0.5486159 0.25009942 -1.3883024 0.517743 -6.334939 -0.7445262 1.2184945 2.1875699 -1.7812217 5.922738 5.217546 1.0243752 1.1711943 4.678272 6.1857405 -0.6317032 4.169016 3.3339982 -0.080813095 -2.5279312 -0.57939065 -4.8865886 5.5174932 5.6107273 -5.6135845 3.0661316 4.3490486 2.5306976 -1.1862369 0.7828239 0.79927754 4.4655747 -6.6599097 -0.7243518 -2.9519894 -0.58312595 -5.5647583 -1.4107168 0.51192355 3.556577 -7.4030666 -2.094863 -2.6704257 5.6303244 4.2025013 -4.392254 -0.8938285 2.805664 4.692484 0.6341019 -1.5034143 0.6209833 -0.25204003 5.040127 -0.79948825 1.4544798 0.8653594 -0.57442534 -2.5333188 1.4609823 2.1453524 1.752099 -2.546915 -2.6865633 0.12265334 -2.9219644 -4.3328977 1.4014976 -1.1222566 6.0213614 -4.441433 -4.1614575 -5.7527466 0.93184817 0.36146373 -3.2244418 0.48441955 5.185093 3.1077812 5.0625877 1.2617908 1.6682712 -2.3233004 -0.9716543 3.7032146 -5.4926324 9.719153 7.441779 -2.6123683 2.2411647 6.6095147 2.5154045 -6.3747916 6.7484975 4.5184913 -1.7491982 -2.6238172 -0.033808455 11.2146435 1.3964888 -1.491569 -2.6301122 0.6303761 6.0167713 7.83693 -8.377225 -1.3356946 4.0157056 -4.730463 -0.44687045 -0.58591306 -0.28211325 -5.185537 3.7606153 0.5369848 -1.8730167 3.8516903 3.0866733 6.91575 -3.73807 -8.557754 0.90974516 -2.5074832 -5.3098207 1.5880381 -4.2326894 7.8826375 4.5919433 -4.9507065 1.0955955 -1.6070426 5.482622 1.357444 1.9105635 -1.2486897 -3.2289808 10.385936 9.59454 -7.65368 -9.70514 3.6025803 -1.7839332 -3.8567805 3.986094 4.469339 2.8574593 -3.2757094 0.24938685 3.6048257 4.5937443 5.600835 4.7646446 2.217405 -4.7378755 -0.67575526 0.56849235 2.676403 2.0060225 2.5538843 -1.5377702 -3.1115048 -1.7201688 1.3276021 4.7949853 -2.2381878 -1.5905857 4.5682216 2.2496948 3.610072 2.5216994 1.240395 -0.34154904 0.6244773 -0.49386853 3.1274421 4.589978 -6.010121 -0.06273013 3.4741929 0.69737023 -0.116955444 3.252728 -3.559578 2.9039917 -7.8182707 0.82278955 -1.9072729 3.0929382 -5.0059123 4.539801 0.80360407 2.3694196 -6.609693 -2.5549483 3.0577002 1.8598869 2.388049 -0.19028349 -2.19552 0.36518174 2.5776925 2.3829937 1.1730571 -1.9966568 2.1078894 -3.1314816 0.55666274 -2.183232 -4.565825 1.2460573 5.8927236 1.6652379 -0.3775962 3.6058884 -2.1505392 -0.49329168 5.753935 -2.7334006 1.1579336 0.30914435 1.9377732 -4.683437 -3.5055637 -0.9706092 0.77405226 2.0819538 4.149047 2.9276993 6.9483476 -3.6679256 -0.38286713 -1.2234268 2.6428666 4.72211 6.2068443 -0.81332844 -0.8871891 -0.07393238 -1.2867897 -1.5737541 -4.264982 1.3378732 0.4050036 3.545291 5.797301 0.048852887 0.10067795 1.7530496 3.6031172 -0.4044379 9.6147 -1.4312295 4.8866982 -4.682276 -2.3693578 -6.8266296 -1.2251194 -0.11324161 4.5642123 0.98931867	N-acetyl-L-methionyl-L-threonine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-threonine. It is an acetamide and a dipeptide.
146170777	6.3368506 9.777789 0.8484504 -14.832154 -4.7815447 -17.863375 -6.735326 4.67231 -8.130166 3.6762767 11.643333 -13.898301 -0.4868992 -0.24914451 -2.7765455 -5.774857 2.998628 2.0365806 -6.667266 8.334613 -14.937934 -5.2482624 -11.726539 -13.654371 -4.9922876 3.198956 7.601416 13.334187 -5.8615813 -7.995375 0.5125995 -5.4386053 0.17860231 10.627118 7.787185 2.7148967 2.9831145 3.2862108 1.2122011 11.055234 -7.5993843 -3.0404305 4.90836 0.7268803 -10.242735 0.21411213 5.221392 -1.6808488 -4.3959484 6.934932 12.519471 2.8268213 0.6291493 5.3603864 4.1309834 1.386638 4.4256706 -0.39103442 -6.0436497 -0.5220746 0.98023665 -6.2852526 4.058696 6.9988947 -7.917263 5.4837475 4.0348606 2.8609426 2.5436869 1.5460069 0.29147682 9.881229 -9.6882715 -2.9439397 -5.7516823 -4.317013 -9.308336 4.9911737 4.642335 13.1796255 -11.018705 -10.515434 -4.268765 10.499269 7.564875 -10.769018 2.2524726 4.7608414 13.016429 -2.2127295 -0.08957079 -2.2212045 -5.8455486 7.7927513 -6.1207175 7.3206863 -1.845424 -0.7008958 -10.449354 0.8243455 2.7803946 -5.413054 -12.180686 -6.4456854 2.9842145 -2.8103096 -8.397194 -7.614384 -3.8245618 11.607766 -7.891019 -7.600635 -5.6687636 5.313261 10.724429 -8.330667 4.3752437 5.2372756 8.239094 10.233343 4.479295 -1.3245635 -8.130324 -1.2490122 9.339257 -14.164106 17.621782 15.969605 1.7237667 3.7222414 14.112019 2.7313066 -16.661371 10.4030695 11.449612 0.6275167 1.164557 -1.2403044 16.081902 2.1828952 -2.1706507 -4.645463 5.6235046 12.196032 13.5514345 -13.907872 -2.9756348 10.63774 -7.4947143 1.9886938 3.1769273 -0.50569606 -9.983007 -0.25769478 -1.0514425 -2.2276392 8.591243 4.908541 8.133123 -5.6818547 -15.0224695 -0.017613038 -9.61998 -11.269937 -0.7626507 -15.797091 21.029198 6.5223923 -8.679714 -0.9740623 -7.4592996 4.853556 6.543131 0.6164666 0.19184524 -6.3233485 9.839875 13.650028 -14.602281 -13.494216 13.687093 1.4045708 -9.195199 5.6173525 8.505279 0.42647153 -5.509228 3.744842 1.6241375 11.64066 15.782431 9.073935 4.914746 -8.2888565 -11.054005 0.40126157 4.6274214 2.6690836 2.5530019 -0.34316468 -1.525929 -7.113272 3.464258 9.354033 0.3155615 1.1955904 9.632165 5.8677216 5.90481 12.474536 3.3042908 -1.5161437 -1.2890191 0.28004506 6.9446683 5.0718822 -9.417186 -5.99129 0.8964611 1.9797564 7.5665946 -2.8998437 -8.79933 -2.2865996 -12.26428 -1.7314906 -1.0781097 0.14813522 -11.10676 7.5056257 -1.9433575 3.9694374 -8.06581 -3.845151 7.9734297 5.53497 4.4914594 1.0915217 0.96481806 1.1651204 4.901737 -3.2026598 -7.104553 -1.687859 -1.7295809 -8.046372 -0.6395526 3.6192605 -11.619198 3.778529 14.589642 8.628901 2.8358753 4.3661222 -5.980986 4.530977 10.474037 -8.862475 4.2624874 -5.8364377 -1.0090022 -6.461529 -4.090348 2.5498362 -3.3655362 0.7331607 0.691289 4.000784 12.814783 -0.3943987 -3.0702472 0.043347776 3.951087 11.496375 16.316322 -8.363134 0.2700276 -0.083523996 -10.77704 -4.753085 -12.12201 -2.9467947 -6.5064526 3.5580587 9.081401 -4.4039702 0.21883065 -1.6680548 7.6755238 -3.4998972 15.662074 -0.22193421 12.057047 -6.8318853 -4.4264936 -13.918127 -0.10885769 -3.658789 6.9228644 5.8843465	Beta-casochemotide-1(1-) is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of beta-casochemotide-1. It is the major species at pH 7.3. It is a conjugate base of a beta-casochemotide-1.
68107	2.8082745 4.335286 -1.165344 -2.1958206 0.45972306 -1.0887172 -5.998711 0.77306366 -2.573371 2.822173 3.4524088 -2.3065324 0.5007023 4.6084704 0.7143304 0.56444556 1.9874879 0.8063778 -1.3940438 2.4520888 -2.7816827 0.8966577 -3.3715963 -2.670658 -1.737437 0.55446714 -1.378159 6.28178 -1.5986513 -1.2419384 0.63462555 -0.06795871 0.4310643 1.7684141 1.4466057 -0.8937408 1.8026094 1.1194841 -0.23302476 -1.6129466 -3.6321616 1.2972558 3.9513135 0.5623666 -0.6902555 -2.9171143 4.568839 -4.4557242 -1.2235274 -0.8571068 3.5063486 -1.8266842 2.8194551 -0.09337527 -0.44402435 1.234052 -1.3748782 0.61078537 -3.0490417 -0.042105123 1.7464435 -2.2951508 -1.6177866 4.3726296 1.144676 0.9161582 -1.1530017 -0.9410456 0.59377193 0.13414343 -2.0060208 1.6337258 -0.42212683 -0.9240634 0.3289982 -0.78643316 -3.7876465 4.532527 3.691369 2.1690912 0.8307674 -0.61318946 0.72569 1.2083606 -1.3385592 -2.1735156 2.2255013 -2.3915625 8.031893 -1.8808903 -1.6591656 -3.3096135 -1.7617755 1.1168993 -2.978424 1.8311951 -0.41635412 0.4879113 -1.5636392 -0.18879476 -0.07802139 -3.777093 -3.974357 -0.9153675 1.0517043 2.2769592 -2.417361 -4.602986 -0.42247504 2.5763648 -2.357605 -0.41573268 0.62500954 -1.2095673 4.0273714 -2.3652952 -0.0056300014 0.5096272 2.947516 2.2243664 0.9977936 -0.46776706 -2.4932413 -1.0310314 5.2545776 -5.7163186 4.991744 1.9768149 1.552005 2.680119 0.73479 0.3327018 -4.7320814 1.729193 3.991294 2.7119348 2.1197946 -1.7263887 0.9204554 2.9849188 -0.6434605 1.3411344 0.9376597 1.7055242 2.3315296 -3.7668703 -0.59874344 3.0949106 -3.7815702 1.2832519 1.9992425 -1.7156065 -4.1060357 -0.72534436 0.92429405 -1.2403302 0.30390498 0.10336326 1.36165 -3.3033876 -1.5596722 0.9776807 -4.536304 -1.9028797 -1.7721994 -3.0137713 5.6665993 1.4912285 -1.658755 -1.9682624 -0.8260047 -1.4087952 4.1518435 0.483445 0.18901376 -1.6514697 -0.77813804 1.5381352 -1.7215916 1.7276987 0.9699288 2.7236543 -3.512761 -2.640168 2.8683877 -0.26241556 -1.9914273 0.7749483 -1.5957661 1.3936278 6.1075897 1.2322731 1.5437355 -1.2679528 -3.1685264 -2.424099 1.1893407 -0.91256803 0.18816656 1.0374317 3.3433106 -4.27912 2.4161139 4.178445 1.9229246 3.2417634 0.4893317 0.808385 3.1090758 5.3160663 -0.9701702 0.62912405 0.07454346 0.8489965 1.0336336 1.3517253 -0.081403896 -1.4161856 -1.1165458 0.1479996 3.874837 -6.178912 -3.2909586 -2.596079 -1.6566283 -3.0671468 2.9796095 -3.3490207 0.814214 -0.60031754 -0.12900835 3.1337245 3.709201 -0.84431964 0.9037649 3.3475316 -1.7400956 1.2312796 0.6377514 -0.5940572 -1.122446 -4.680283 -4.216514 0.5459134 -1.9208833 -0.46789694 4.0562067 2.6213758 -2.2020237 -1.0815886 0.7779826 3.8455493 2.9133544 -1.8913643 -2.049454 2.9154336 3.6495109 -4.2315125 -0.5036331 -2.675336 -2.74521 1.3578233 -2.097822 0.9056017 -4.026623 -1.9836483 -3.5328155 -0.79541016 2.346781 3.8157167 0.30440956 -1.7160058 2.592435 5.726969 6.15519 -4.8697577 0.64181465 -0.059341572 -2.7963781 -1.730956 -5.099092 -4.723248 -4.5527563 2.551175 1.4722385 -3.5567653 1.0134867 -3.2408044 1.1496236 -0.57938063 2.5150762 1.5374748 3.8153608 0.1084326 1.9766824 -4.520926 0.41378057 -0.6092539 -0.43084925 2.920507	(S)-nicotine N(1')-oxide is a nicotine N(1')-oxide resulting from the oxidation of the pyrrolidine nitrogen of (S)-nicotine; major species at pH 7.3. It derives from a (S)-nicotine.
9231	-1.3954142 3.5322483 -0.941439 -1.7759544 1.2033305 -4.2678976 -4.749763 1.83853 -3.865608 1.5504944 2.1117702 -2.0326066 0.26272762 3.6753774 2.5031345 -1.4719806 0.65757024 0.3836552 -3.283103 2.3666346 -2.36002 0.73366845 0.2996986 -3.0323887 1.1950359 -1.0554097 -1.4075985 2.6570618 -1.0201473 -2.105455 -1.7762456 -0.08553582 1.3175719 0.35766995 -1.0331914 2.6614058 1.7317399 0.26140898 -0.14551327 0.023997415 -1.7941087 2.3228827 2.3679278 -1.479944 -1.76576 -1.7731283 4.754976 -2.0755312 -0.87483 1.021303 4.2165513 0.37900543 1.3694617 0.7674835 -2.6528294 -0.961664 -1.7359277 -3.5637436 -3.5891714 0.36908644 -0.29422846 0.37409753 -0.6076035 0.514038 0.22512524 2.740782 -2.1850877 -0.48980415 -1.4932699 2.089042 -0.20233017 2.2457411 -0.6826679 0.9242076 -0.6727971 -0.46601865 -1.7032671 3.6628122 1.9151263 3.4192662 2.3149028 -1.3215688 1.73022 -0.5695832 -2.302691 -0.952094 1.6825489 -2.7155924 4.0212293 -0.88627833 -0.66003835 -5.8389235 -0.054220505 0.2035423 0.94178355 0.33017427 -1.2115344 -0.18344235 -4.4635 0.17240691 -2.788069 -1.5662525 -1.8173847 -1.6738671 2.433574 0.7364642 -0.0064579844 -3.1381347 1.3292428 0.2319428 -1.2327778 -3.2115452 -2.5935047 -2.086166 3.612547 -2.6247053 2.6818602 0.8928958 0.0826883 2.8452358 -0.1379818 -0.48467344 -2.3977776 0.015956026 5.1402154 -3.0652995 0.80404675 2.978367 0.5600128 -0.9878422 3.1000288 0.8384741 -3.2254038 0.37122697 2.4278245 2.1279511 -2.610562 -4.056579 -1.3751122 1.9101878 -0.5216039 0.57551885 -0.1354093 2.239317 6.299999 -3.025187 -0.19311383 -0.34051418 -3.2001684 1.4223619 6.901386 -4.753523 -6.9186797 1.4119765 -1.7215024 0.15847795 0.3086012 -0.74339616 0.34633982 -5.3895736 0.16591208 -0.64790004 -1.910481 -1.3348358 3.4214284 -0.524172 5.516895 1.4799566 -0.958861 -1.9650065 -0.5333823 -1.368326 3.7012744 -0.53645957 2.6471791 -2.8050141 2.2653565 -1.1406667 -3.9942713 -0.59058154 5.2100573 0.185194 -3.1717622 -0.9180458 2.0499406 1.0627898 -4.6221747 1.6760879 -2.0447786 -0.23433001 4.1959825 -2.4531708 -0.4965078 -2.0505123 -3.8720958 -1.838744 2.2238417 0.6239056 -1.0050557 -0.41223717 1.0961807 -6.29531 0.42785123 0.8027958 0.9926894 1.0284463 0.33652425 -1.1049602 4.4101033 1.831425 -0.7288019 5.1418886 0.9057709 1.4429773 3.0199769 0.6881216 -1.9655116 1.860708 -0.36600548 -3.0074325 1.4265192 -5.4708114 -3.3484292 -2.8370988 -4.1828833 1.1837269 4.580638 -1.4480541 0.8223258 -2.060226 0.8166419 5.4901896 2.1642876 -0.91122466 -2.2806568 -0.7686418 -2.6150594 -0.3291073 0.6342858 -0.59311485 -0.74447596 -3.2048357 -2.4499724 0.5021332 -1.3368284 -2.2891123 2.2777426 -1.0640996 -3.144249 1.9188174 -0.00824517 3.6386015 2.8412056 -1.3139032 -1.8082514 0.3474515 2.6669278 -1.8928354 0.12475745 -4.119208 -1.5882155 -0.79329735 -4.4943895 2.3908553 -4.3438964 -1.5598953 -2.0939643 0.39358875 -0.30200547 3.4069538 1.5849789 -1.008135 0.7586104 4.782412 5.9584775 -2.4407313 2.093533 3.4776473 0.02124396 -0.44005007 -3.5480695 -5.0004964 -2.6024575 4.730165 1.0418386 -1.1546751 3.516732 -0.66553956 2.5777595 -0.045646735 0.27309883 1.5086632 3.086579 -1.3664469 1.7337604 -1.6306994 0.82106096 0.43307948 -0.5189844 2.880764	Azulene is a mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. It has a role as a plant metabolite and a volatile oil component. It is an ortho-fused bicyclic arene, a member of azulenes and a mancude carbobicyclic parent.
9839500	-0.50448906 2.8384273 -0.78141826 -2.71912 -1.0427507 -4.903994 -1.6198184 2.7643259 -3.8907838 2.5717895 3.4817507 -3.6754155 2.4928555 1.8560919 2.2216678 -2.6983202 1.2588677 0.35635775 -4.8805413 4.262194 -3.17933 -2.386814 -2.0209837 -5.631048 -0.31282943 0.07287261 0.9216913 3.8893306 -1.3208382 -3.3546593 -0.95933807 -0.7537844 2.0961578 2.1860883 1.0081904 2.71995 1.8291008 1.9764196 1.2978895 2.2466679 -2.1515028 1.1541728 0.5070616 -1.4738926 -0.81612384 0.62827706 4.137504 -1.9508932 -3.0802934 0.71665543 5.124284 1.1476309 0.73130983 3.3888452 -0.28867075 0.32368696 -1.395198 -1.7234585 -1.2584828 -0.53990734 0.3442393 -0.5429334 -0.092091136 1.2104906 -2.7452278 3.8535492 0.10488027 -0.7582973 -0.58589983 0.93056273 2.006484 2.0289876 -3.4467854 -0.686111 -2.8429797 -1.7897718 -3.3647277 1.2455058 3.7198818 3.3183947 -0.14358427 -2.031281 -0.32945204 0.49322712 0.9994583 -2.0703804 -0.54309165 -0.24217321 2.6237075 0.34652093 -0.97799855 -2.7408571 -0.1961205 2.1926024 -0.19891924 0.49220997 1.6490469 -2.124005 -4.6190257 0.6141727 1.5780579 -1.6218114 -3.2086055 -2.0601113 0.6257132 -0.30265588 -0.18725777 -0.8638008 0.745953 1.7524356 0.04186347 -1.3152108 -3.5047169 -1.4909928 1.5704894 -1.6232646 2.9137936 2.6244395 0.40229872 3.669299 0.52496654 -1.7375271 -1.4430673 -0.46869016 2.7749367 -2.8439565 2.8061428 3.6187856 -0.5488616 0.6985976 3.4403715 0.35724446 -5.917543 1.7790424 3.8511083 1.9311278 -1.5922168 -3.939172 3.9649372 1.8944836 -0.9749641 1.004792 0.4532252 2.4728494 5.9884386 -6.064078 -1.8772053 2.1843333 -2.4463286 1.4358382 2.8362904 -3.1658795 -5.6062074 1.5172241 -0.14987844 -0.3969082 3.0472353 0.55243504 0.4391958 -3.1000366 -1.4503149 -0.23003389 -1.3200767 -1.0621669 3.2756295 -3.0545027 6.5315294 3.347362 -2.0234714 -1.264581 -0.38158834 -0.12748933 4.0482726 -0.54486483 1.2488089 -1.1130351 4.5173945 0.08185068 -3.3732097 -0.3613241 4.850472 -1.799478 -3.5247161 -0.40545213 1.881272 0.20881544 -5.061911 1.4727188 -1.0847664 -0.7071626 5.2737513 -0.1572716 0.71972334 -1.1908218 -2.72138 -0.4810537 3.784924 -0.07258895 0.8921965 -0.21624467 -0.65794945 -4.891536 1.5117394 2.2096188 -0.6538478 -0.9320675 1.212233 -1.2722771 3.9163496 2.1156738 -0.15451199 4.7996507 2.6128836 1.8436437 5.368087 0.23818755 -3.0979977 1.1628448 1.7955272 -0.80142194 2.1273344 -1.4175123 -5.2605553 0.3626688 -5.127581 1.2413285 2.482023 0.6339989 0.7430161 -0.59316576 1.0778911 5.6592603 -0.5093886 -1.6972399 -0.41814363 -0.45772308 -2.2910137 -0.037069857 -1.5813969 -0.6272031 1.1011521 -2.2775064 -2.1787162 -0.5837095 -0.014517929 -1.9641109 1.1477736 -0.1898289 -4.595461 1.468914 1.6911228 3.8695369 3.1174524 1.3139362 -3.0706937 -0.2193768 2.4689589 -2.9746313 1.38333 -3.4623227 -1.8510313 -3.578276 -1.7628627 -0.26085058 -3.2492237 0.1832237 2.22964 1.4201277 1.650095 0.5932282 0.4155472 0.48867196 2.0302093 4.1693454 4.1558094 -2.696239 0.6164013 3.0312774 -0.5743015 0.19564104 -4.2024193 -1.8718902 -2.9420857 2.3245628 1.8636281 -1.9778029 2.3374069 0.44297594 1.5947338 0.66794527 3.2973554 -1.023484 2.6545477 -1.9022334 0.72066617 -2.840254 0.87840587 1.1666205 3.6219826 2.6733422	(Z)-3-(4-iodophenyl)-2-mercaptoacrylic acid is an organoiodine compound that is acrylic acid in which the vinylic hydrogens at positions 2 and 3 are replaced by mercapto and 4-iodophenyl groups respectively (the Z geoisomer). It has a role as a calpain inhibitor and an apoptosis inhibitor. It is an organoiodine compound, a member of cinnamic acids and a thioenol. It derives from a trans-cinnamic acid.
53477950	3.7295914 8.087401 4.2804527 -11.554095 1.2703257 -8.040531 -5.738681 7.8865676 -8.182512 5.884859 10.064498 -11.1727915 2.9042957 -5.0781913 -2.7871993 -6.2798986 0.29885975 9.328364 -14.786408 -0.7210901 -6.8908324 -4.058548 1.5385623 -18.442747 -3.860441 9.59588 0.7348465 13.629664 -9.04647 -9.066572 1.8350656 -8.556047 -3.1023815 8.368223 11.985766 8.675621 -7.159513 20.378206 -2.1027389 10.569583 -3.4175622 -12.750777 -1.4607955 -5.4538403 -15.228755 0.04044307 -3.7622273 6.4347553 -2.0154757 10.660474 11.42876 6.1799603 9.076964 8.218147 6.9175353 -10.808111 2.3224506 -1.9645209 -0.19132838 -4.899792 -2.9137735 -16.09815 1.3824152 19.276295 7.9125395 1.7434292 0.43991315 -2.2896795 7.459411 -3.2424502 -0.14350475 -1.4115181 -7.94433 8.543297 -4.0224695 0.7370265 -3.3689718 10.411368 3.0695858 3.0065217 -10.268676 -2.1956882 0.37496978 11.090382 3.9671314 -0.09254517 5.203286 5.7828603 19.206226 -10.41491 4.5078335 8.759774 8.968218 -1.4450829 0.6262738 -1.6641055 3.6398497 -0.24875513 8.613775 9.594606 8.247139 5.948648 -8.037701 -1.6907874 -14.355306 7.422088 2.4325895 1.0581458 5.0206146 13.787538 -6.6030602 6.838002 -13.2774515 -3.300622 1.2916222 0.34510973 -4.5003424 6.749967 9.489327 13.384027 17.798145 4.691564 -7.8817205 -1.5554984 7.030506 -23.74835 12.060313 17.818354 1.775697 11.428024 17.277561 -10.0356655 -6.803548 7.659251 12.315041 -3.377172 5.803968 5.077946 21.105595 1.8681507 -10.8210945 1.4909786 0.19243693 6.9792237 17.163473 -24.14811 -7.300617 16.58774 -13.202477 2.4057922 4.088024 0.43474 -11.74206 4.18259 -7.2534423 5.4305573 9.28646 16.34776 24.124245 -2.6958787 -17.465351 3.578582 -8.315084 -11.519263 11.49434 1.0236199 10.253281 14.484363 -8.732609 12.105086 7.528934 13.462989 -2.4431374 2.6681802 -4.250861 -0.70451117 21.393652 8.568272 -18.441156 -18.595778 2.0074294 1.910529 -7.8426986 2.946644 10.7662325 6.699659 -3.3828099 1.7564676 7.901434 12.906353 3.3289661 20.650072 -2.9149892 -0.86038125 -0.13000372 1.7411536 4.1867876 10.832236 7.6330605 3.3046737 -10.016605 -1.0102738 5.5506935 6.068367 3.2261896 -10.593917 1.4502318 0.2501763 0.5408189 2.4315126 -7.517695 -0.7894205 8.250984 -14.406439 0.702811 -1.4749401 -9.368276 -4.2847266 14.959378 -5.1162095 -5.3732677 10.857475 -9.214685 8.97996 -28.05334 4.4913354 -8.316016 1.6639862 -10.041933 10.012757 2.9892263 3.6967018 -8.001307 -9.091102 2.4373095 1.9247746 18.803082 -0.2940669 -8.585461 -0.2800144 -1.7940325 -3.717041 5.2818947 -3.9834447 4.6772957 4.8425117 3.1167831 -2.9950411 -6.207733 12.913759 10.159887 -1.4661993 -2.7022681 1.2631177 3.8788822 -5.525663 10.587638 -11.379034 -9.9712105 -6.1763206 3.3540156 -9.517411 -0.6772432 -6.7185307 9.287491 0.008648977 1.0368518 -8.6845045 11.906115 -5.7098846 -7.7952857 -5.77206 2.585103 4.373186 2.2969193 19.026188 -6.3453655 -7.067638 11.3837385 -6.1453276 -8.590755 0.19143757 -4.989526 -3.1673326 13.568169 7.5072794 3.0602596 -4.7397356 10.359116 8.783015 13.165725 3.8713703 10.655325 -1.3289025 6.760406 -11.380178 7.9046407 -0.8242891 5.8170233 8.236235	1-myristoyl-2-palmitoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol with myristoyl and palmitoleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a tetradecanoate ester. It derives from a palmitoleic acid.
12054545	3.7245812 4.6107597 1.98612 -6.9201183 0.7893901 -3.4976838 -3.9567976 4.994991 -6.18709 4.799745 6.9383283 -7.309654 3.1953294 -2.4396935 -1.6556821 -4.543777 0.7543032 6.3028274 -8.994203 -0.66959274 -3.446877 -2.0708582 1.0889267 -11.783901 -3.1102374 6.100785 0.2602253 9.165623 -6.1690264 -5.7253857 0.97108114 -5.0350137 -1.8410968 5.6912313 8.125017 5.5303755 -4.207765 12.955123 -1.358242 6.7918267 -1.245684 -8.006485 -0.78083014 -2.9499235 -9.310816 0.24143957 -2.3480453 3.1297317 -1.0250818 5.806431 7.2277346 3.793972 5.8213882 5.979301 3.784491 -7.3953786 0.9280468 -2.0804565 0.35052377 -2.9157622 -1.7244918 -10.464339 -0.310125 13.140627 6.2096357 1.1975722 -0.52623284 -1.6962485 4.6539507 -2.7178483 0.022491887 -2.5679772 -4.904984 5.475503 -1.831722 1.12654 -1.6722264 6.8930106 2.0276582 1.2444042 -6.4079294 -0.66391087 0.751386 7.8039255 1.7658819 0.09279071 2.4258957 2.5586638 12.415288 -7.137344 2.740192 6.699685 6.602924 -1.0841327 0.5328461 -1.2631708 2.0951874 0.02605853 6.2408905 6.5981708 4.413266 3.6174295 -4.8201838 -0.43729573 -9.608109 5.7952685 2.2181106 0.102536336 3.4647274 9.203608 -4.3335986 4.9792404 -9.288074 -2.2584095 -0.08042014 0.41300797 -2.504007 4.612474 6.1638117 8.996988 11.894114 2.7206128 -3.790734 -0.5961154 4.894166 -15.841805 7.0201573 10.798747 1.3651483 7.8503294 11.772204 -7.4145656 -4.161297 4.638293 7.1555643 -2.268101 4.4357038 3.5180407 12.656396 1.2912312 -6.521546 1.7307737 -0.38519168 4.033795 10.13343 -15.715788 -5.055708 10.113662 -8.574488 1.5575902 1.5800748 -0.21250032 -7.609108 3.0602567 -4.7580104 3.4185352 4.810878 10.299484 15.274792 -1.6096263 -11.39816 3.0417697 -5.5149302 -7.0241833 7.7819586 1.090018 5.3731093 10.553926 -5.6919613 7.3736787 4.665918 8.918837 -1.780671 2.5434682 -2.427638 -0.4635483 13.349937 4.995387 -11.62158 -11.3699045 1.5137974 2.0028093 -4.5600505 1.3224409 7.2543654 4.292955 -2.8370407 0.6109764 4.468193 8.333364 1.2303216 12.884774 -2.1693282 -0.93034565 0.68845636 1.4940095 2.4497423 6.4460588 5.303377 2.6249695 -6.147026 -0.5568878 2.9041197 3.115899 1.320784 -7.108841 0.93500745 -0.0028702691 0.63972664 1.0466498 -5.2712483 -0.091636576 6.2796025 -9.992351 1.6012337 -1.7004793 -5.727436 -3.366949 8.864404 -3.1058152 -3.6414945 7.248898 -6.1933036 5.0059834 -18.482157 3.523034 -5.4035454 0.1349856 -5.9927616 6.2267447 1.8271694 1.8761659 -4.2947173 -5.733706 1.0070173 1.7348394 11.68322 -0.8452627 -4.562878 -0.72209805 -1.6401209 -2.3161964 3.8396635 -1.9775928 1.6308775 3.4397817 2.8083887 -1.9267097 -4.197998 8.761824 6.3279996 -1.2761447 -1.3085513 0.7374 2.2411113 -3.6875122 6.621148 -6.5995154 -6.8037148 -4.910869 2.1858635 -5.175568 -2.582355 -4.8525386 5.4700556 0.2805177 0.9414289 -6.1324387 7.644187 -2.5898607 -5.052126 -4.48643 2.0424037 2.8070319 -0.008976685 11.074597 -3.7884355 -3.2323353 8.059932 -4.699553 -6.1764436 0.3120651 -3.7763596 -1.4756576 8.244606 5.657811 2.5653403 -3.1901608 6.4010086 6.8129725 8.016278 3.1994987 5.9439034 -0.053963326 4.5443344 -5.7550526 5.5854177 0.109812826 2.669387 5.088807	Ethyl (11Z)-icosenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (11Z)-icosenoic acid with the hydroxy group of ethanol. It derives from an (11Z)-icos-11-enoic acid.
71668260	7.695415 13.697641 6.8452067 -13.852875 1.6980345 -13.898332 -6.937889 11.103337 -9.6668215 8.975287 17.97154 -13.995751 4.347539 -5.809725 -3.1327791 -9.13439 -1.3699222 12.1397915 -19.345078 0.55464184 -12.278014 -7.640171 -1.8004382 -22.797338 -7.9174356 12.952434 1.4373804 17.606682 -11.73045 -13.094389 0.34729522 -12.289496 -4.8939705 11.112841 17.819847 11.21037 -6.480183 24.833668 -2.1496384 13.698002 -5.4134936 -16.949902 -3.1314647 -7.8075805 -19.455189 2.457047 -1.7874378 6.1742268 -4.5670285 10.283714 19.713493 7.2661486 12.980907 11.430162 11.316847 -14.101999 2.581018 -3.248224 -3.33731 -6.4381194 -1.748981 -19.690111 2.2985842 23.76227 7.903319 3.1785398 2.7539277 -4.1497474 11.7612295 -5.6882095 1.4150807 -0.23269069 -11.8703375 9.038727 -5.9928102 2.7375407 -7.528457 12.016954 3.8793359 6.5182853 -12.145072 -4.550234 0.49114746 13.294618 4.052566 -1.6801138 7.6789184 9.668127 21.687626 -11.170109 4.0473156 10.627191 11.4208555 -2.9457502 -4.377247 -0.36200064 6.9766297 -1.8775991 10.136824 11.144269 11.853329 8.536227 -10.880009 -2.9180975 -18.80105 6.5770035 3.6173651 -1.9899123 6.531173 18.227383 -9.207477 4.766725 -17.910475 -2.666856 4.871742 2.6619277 -6.4924383 6.2564683 14.379553 15.427514 25.415535 3.6885817 -12.088037 -1.9047157 10.928148 -32.09322 18.7458 25.519043 1.955679 15.628276 22.316008 -12.013828 -10.468851 9.8758335 16.495398 -3.9305425 9.258145 4.5178137 27.287304 2.6410222 -10.327357 -0.06785719 0.89373904 10.909258 23.616573 -29.958143 -5.695302 23.697386 -16.352062 2.423596 5.4933677 2.456353 -17.512987 2.2290993 -7.0204706 7.1494927 11.92438 21.788952 29.229183 -3.3586054 -22.475828 6.5480313 -10.972943 -14.935157 15.687368 -2.9615953 13.36441 17.781422 -14.178612 15.0814905 9.29529 18.067368 -2.024099 1.2889457 -4.10604 -2.3130693 28.763903 9.875035 -17.852768 -23.388733 4.075301 4.4653745 -10.2163515 2.2660828 12.887733 6.9632215 -4.5512085 1.6405185 10.497821 15.894547 5.602708 28.285444 -2.4089208 -2.6517713 -3.2815309 3.4583042 5.498878 11.992727 7.5662313 3.5401478 -15.734179 -1.2909083 7.4460177 8.634226 5.1623144 -10.50654 3.060978 -0.42340487 2.9354453 4.606006 -9.541978 -2.338947 8.81343 -16.25968 0.5988382 -1.8090091 -10.27741 -5.0902033 20.419601 -5.0844493 -6.8925085 13.642321 -12.042946 9.58635 -35.449112 3.6114645 -11.32583 -0.3786548 -12.863951 13.168532 3.2948298 7.886194 -10.182716 -11.703638 5.304065 0.67669296 24.882483 -2.4361944 -9.939046 -0.88067263 0.8407122 -3.222646 5.3230963 -7.5152583 7.08537 4.3816724 1.6184936 -1.4622295 -7.486911 17.39413 13.44643 -0.117925316 -1.5424291 2.438247 3.904073 -4.8558016 13.203519 -17.229795 -10.814938 -7.8346972 6.537945 -10.901518 0.19193047 -9.479974 12.79861 -0.036385387 3.129489 -9.513059 17.168596 -7.9316587 -10.046017 -4.1282506 5.793528 4.234496 6.0683 23.58181 -5.166505 -10.207962 12.55026 -7.1034374 -7.824062 -1.167509 -10.528334 -3.5036218 18.529463 8.452521 3.9662275 -6.6887074 12.570538 9.275009 19.371504 5.363385 13.035407 -4.256982 9.259393 -12.191533 5.3638244 0.59365827 8.4917965 10.418946	1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoserine(1-) is a phosphatidylserine 34:2 that is the conjugate base of 1-palmitoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic.
91825736	14.805667 24.820673 4.3698397 -9.737651 1.8143582 -30.568335 -11.696601 13.53662 7.258362 21.761013 23.692383 -17.266922 -2.2181904 18.898127 9.453242 -8.588132 14.432131 -4.0987315 -37.463017 19.295424 -28.050505 -25.363459 -27.299118 -16.106804 -26.67183 9.796155 6.1960564 31.71669 -8.7042055 -20.178741 -0.13483517 0.9047533 0.31660116 20.055782 30.262959 7.2042937 3.7274725 19.595015 -6.288821 4.8937035 -17.961594 2.1232593 8.034172 -6.9465647 -15.597648 -2.2660825 12.085515 -4.0439453 -7.201887 10.911993 27.652409 -6.0557175 18.143373 6.781055 20.066275 1.6743908 3.9882193 5.568312 -9.980909 -11.3908615 12.296491 -17.055368 4.482331 20.783798 -7.4719825 -3.3461103 9.956343 6.795788 7.182389 -3.400141 -3.2730129 10.749264 -23.749401 4.8335795 2.307232 -3.5532396 -21.779846 15.305335 9.703762 10.267152 -10.95337 -12.073432 -1.9575688 14.549219 5.364545 -10.063944 14.994863 2.9243903 26.091688 -13.378945 -0.09910296 -4.090328 2.3650239 5.7756567 -10.455769 5.6343822 12.383668 -1.1241051 -0.43361706 1.4095846 10.092829 -1.7926083 -17.591944 -0.31669727 4.305206 0.35976017 -7.550106 -10.082962 1.480643 27.048952 -26.65055 -3.4819398 -6.648507 -2.9240556 21.934711 -5.5103807 -4.9600387 -0.38512495 18.953241 19.403158 22.41429 -1.077011 -25.327858 -2.5309086 19.302338 -32.51682 36.792377 19.138367 -8.47819 27.104336 14.91886 1.811411 -25.288303 18.604368 30.669416 3.9795291 13.308224 2.2914612 31.458052 22.058336 -4.544202 -4.600493 5.889026 20.6947 24.961075 -26.031929 -9.353943 29.74944 -24.822275 2.4516497 10.149762 -1.780865 -26.12683 3.510224 0.2993005 0.9443134 20.467102 23.168207 25.893108 -14.0900755 -18.08461 5.4974484 -24.60222 -13.971813 -2.3892913 -14.171369 32.21201 11.775452 -21.209507 -4.5647545 4.463863 15.683883 11.019211 -5.2762136 -1.0096064 -9.441948 20.898542 17.282042 0.52607954 -1.8627659 -1.1091797 6.0329247 -14.240615 -4.497949 16.307865 -0.0051768497 -4.5647087 -4.1449766 5.1649556 2.246213 21.327805 18.078611 8.471508 -9.530063 -4.625214 7.244165 10.303532 -5.065028 -0.42023003 1.7259343 -2.897423 -10.466749 17.348019 23.475885 7.3926463 10.739837 5.5502043 -4.7503605 15.265637 17.288864 2.6707683 0.9857625 -5.622349 -1.2463582 0.8825699 14.10364 -1.1912541 2.4932268 9.530781 0.62867534 3.7700741 -14.402813 -11.885437 6.893203 -12.273624 -17.33287 -7.6061482 0.5073896 1.557427 4.2505646 -2.710051 11.846285 1.326069 -7.7749357 4.856981 3.636107 20.33416 -4.634276 -2.0308347 -13.8057165 1.29233 -1.9968544 -4.9037695 -5.6498466 7.404012 -0.2648492 1.059543 -0.80682397 -4.727757 -6.717764 15.610383 9.490175 4.328981 3.1107473 -2.4791417 15.452192 10.757377 -21.556992 -2.8195176 -1.2966001 -7.204524 -4.6109543 -8.119591 -3.5460005 0.319963 -7.5239406 8.964817 2.4557948 13.7741 -6.9770327 -1.6655953 4.9062467 9.059544 6.097099 28.026617 2.1316588 -0.58393836 -13.547731 -1.5536599 -3.0337784 -6.1240597 -8.474116 -7.7074428 2.928077 13.105907 -15.78159 -12.692637 -9.00676 16.401224 -0.4135487 17.280361 -0.3927532 24.585033 -6.4177713 -0.5759806 -25.188078 -3.2337008 6.148186 6.756333 10.718982	3beta-hydroxychola-5,22-dien-24-oyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychola-5,22-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxychola-5,22-dien-24-oyl-CoA.
9941444	-10.647071 19.133772 -12.646339 0.44619647 6.3006043 -19.31521 -18.28446 7.9476795 -11.891573 8.852978 3.8109205 -19.522762 0.913709 12.945221 1.0633423 -2.4885914 4.9852314 10.094907 -26.826773 8.679977 -16.936148 -7.3751245 -7.555105 -24.310812 -4.997246 6.7667503 -1.1876127 22.138708 -11.884201 -13.824073 -7.035759 -8.750302 9.794768 10.3209715 4.7497125 10.326921 -0.90864205 3.4192486 -7.159473 3.912555 -3.416167 4.9681516 2.0781584 -6.8566384 -17.869099 -14.978963 14.267747 4.3854446 1.5281471 12.002421 13.365623 -1.6257995 10.367072 9.11144 -6.1498814 -9.446174 -3.1984022 -12.110776 -13.037011 -3.2570512 -6.297351 5.9122877 0.93408257 12.432459 -4.7286 2.815802 2.5691874 8.62325 0.5717887 3.4525945 -3.8964407 15.824464 -11.591275 -2.0789764 0.80468917 -8.015469 -17.531471 24.379019 17.15477 23.67068 6.1525974 -14.940692 8.381204 14.28688 -6.668791 -2.0663235 13.872668 -5.516331 28.602646 -12.694974 -2.401661 -14.695832 0.2555191 5.468584 -7.135712 8.776866 -1.3301871 -1.6639692 -16.235533 -1.3568931 -10.138718 -7.006503 -22.727982 -7.9575977 24.648335 2.5339258 8.312076 -17.628065 1.931608 23.444696 -10.522041 -19.422615 -22.413431 -7.2933216 25.71334 -14.488905 16.075485 3.688488 8.717618 21.000399 6.798135 -3.7985196 -28.355356 -7.028697 29.580713 -30.128483 27.410595 16.497656 6.1127014 17.69468 27.77014 -11.609087 -20.200502 17.063171 28.246868 9.46947 0.9555695 -12.155707 10.780494 19.923767 -7.010311 -5.5159683 2.7514696 21.650295 36.401913 -14.488002 -6.08937 15.150222 -24.698648 5.1057696 26.287416 -8.697569 -41.53548 1.2982835 -5.8236647 -1.777373 27.356426 4.260153 14.014533 -27.17002 -13.2978115 3.1006105 -29.026136 -11.420193 14.539363 -13.053576 35.853683 17.494473 -14.568948 -15.916414 -6.7970195 3.686742 22.499725 -8.597183 8.142785 -18.682274 13.938373 14.1149645 -22.741652 -1.6361885 18.552496 -1.2448843 -15.15575 -12.342005 20.978237 -6.6779656 -11.054046 12.871933 5.3258624 -1.4861615 27.445045 3.628694 2.5612833 -8.312457 -17.63679 5.1226325 8.388713 6.7799373 -1.5344377 -1.1980772 -2.3728712 -34.267563 12.071303 15.236764 4.877422 4.583986 4.0493617 -9.585347 10.43827 9.377706 3.7832463 18.409508 11.242991 -2.8489804 19.286478 8.586752 -8.260449 3.4084382 -7.332219 -9.817575 15.25298 -31.931868 -18.062296 -6.8222256 -34.287033 -6.734323 12.727086 -10.450836 -2.6082737 -8.192761 1.0411121 21.48583 5.549446 -3.8098516 -7.4334874 -0.28902012 7.080673 0.30509058 6.6434455 -0.62620497 4.744614 -18.113358 -10.427141 2.9935887 -1.3537328 -15.100344 9.093535 -2.1481912 -8.100746 10.530665 21.025837 18.583433 0.7766363 -0.24750713 -18.078102 7.302223 17.986399 -26.949589 -1.0595694 -16.346453 -6.2612886 -15.317519 -25.80496 3.75472 -19.997288 -5.126453 -3.4063723 5.1509824 8.913054 12.073437 2.3422632 -8.253546 -0.08885059 24.075426 30.97935 -14.255648 9.06407 7.7365704 -4.2912545 -12.343949 -29.797207 -26.476126 -21.435852 16.475258 20.837626 -15.910641 7.1485095 1.2593399 24.987955 -2.799144 4.8393645 -4.9859915 29.941986 -4.44229 7.92804 -14.791994 13.538165 -1.5532812 -1.2646083 15.33787	Pasireotide is a six-membered homodetic cyclic peptide composed from L-phenylglycyl, D-tryptophyl, L-lysyl, O-benzyl-L-tyrosyl, L-phenylalanyl and modified L-hydroxyproline residues joined in sequence. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used (as its diaspartate salt) for treatment of Cushing's disease. It has a role as an antineoplastic agent. It is a homodetic cyclic peptide and a peptide hormone. It is a conjugate base of a pasireotide(2+).
188323	-4.0695467 2.529581 -1.6067041 -1.8319479 0.3019286 -8.086752 -7.1849174 1.5353038 -0.79953355 1.1740707 9.3124075 -9.849818 0.12040208 14.504217 7.763798 -1.1156663 5.205985 0.34678844 -13.023681 6.6064844 -3.2777553 -4.5723925 1.5645225 -5.722412 1.3657495 -1.2114539 -2.6982222 8.7842455 -3.1124835 -2.4429843 0.7988303 -1.6317549 5.16199 4.3689303 0.7770063 4.9408445 0.50664085 1.791895 2.2343628 -2.0103729 -0.44334945 2.992364 -2.1865623 -7.7764306 3.3685784 -4.60913 9.149122 -5.9284906 2.7191772 6.871346 6.9783983 -1.3645018 3.176106 4.66475 -1.317646 2.0555027 -5.963425 -5.355278 -4.942045 -1.7097391 -4.0735364 -2.9599915 -3.3920257 2.4088092 0.18245524 -1.8539673 1.0479293 1.9681181 -0.7246863 5.2235003 3.328012 -1.5818312 -0.4396025 2.1655788 -2.863793 -3.6554852 -8.604416 12.034386 8.028599 8.269385 -0.106044725 -5.5751514 0.26694733 -0.066462226 1.183527 -1.1064641 -1.5095886 -3.6894062 11.177275 -4.0357385 -2.41113 -7.397385 0.47958452 -0.57892567 3.24627 1.2769442 1.7629422 0.55581045 -3.6330767 -0.15043662 -1.3232739 -8.145936 -7.429359 -3.0691879 4.884196 3.0830834 0.22220734 -6.666049 2.9400856 -0.050072446 -5.249921 -2.1293056 -4.0163355 -0.8738749 8.306008 -3.5860126 1.6800563 -1.531995 2.7445009 6.235744 4.6345162 0.53182226 -4.345614 -2.6015394 8.621465 -7.500147 5.5599093 5.744197 -5.9500484 2.045599 3.4432101 2.153533 -8.34284 1.8766681 10.333701 5.5717845 -1.8740158 -3.3614411 2.9055324 8.090191 -3.5884356 -3.048596 -2.6669087 5.515317 11.31258 -6.3888125 -0.979726 0.6231253 -6.3932385 0.55214745 9.467764 -3.525703 -14.904717 3.3160284 -4.8611274 3.297808 5.7208357 0.6856259 0.89063066 -8.799334 -4.003606 0.6300606 -2.1776738 -3.3009431 11.922607 -4.1363525 11.440826 6.6488805 -3.3058257 -4.3953586 1.6824833 2.867504 6.191662 -2.404742 2.5973809 -1.5890311 5.355873 1.334454 -5.0780673 2.3266096 5.365747 -1.7159413 -8.286122 -3.5354888 4.2227407 -2.6119447 -7.2139935 3.9940863 0.115563504 1.8016881 4.690136 -2.3176098 0.74085367 -0.28257522 -6.763226 -1.1547468 3.2176912 -2.8145595 -1.5369524 -1.97329 2.003917 -8.228741 1.9508213 3.4082394 0.025619563 -0.28343266 -1.5781056 -1.5666614 5.2136416 2.892829 -3.2020245 6.258796 0.588115 0.08025673 4.1509967 2.3824642 -1.0859594 6.4490585 -1.2813219 -3.7358575 2.7070618 -9.717785 -6.094328 -2.659268 -6.540763 -1.2698085 9.168063 -3.5457065 1.8018273 -5.260157 4.099255 10.738226 1.8044796 -3.0108695 -3.8073125 -0.052226923 -2.3966064 1.0553738 -0.67247313 -2.4749873 0.29827568 -6.3254013 -5.1149445 -0.99037313 1.867363 -2.2627017 4.9735713 -0.7847495 -3.42381 1.6957756 -0.33294493 5.767824 5.848952 -0.14501114 -4.1061416 -1.1090393 2.675507 -5.6720705 1.2635667 -7.385179 -1.0110193 -5.3866076 -5.5634284 5.632989 -7.44384 -0.4246723 -2.6729522 1.0412979 0.50760734 5.9854665 4.627252 -3.9106705 0.13533628 10.638322 10.840071 -2.4178975 5.5580263 5.7328053 3.0464466 -1.3034672 -10.05547 -7.540026 -7.2839117 8.165751 6.2633557 -4.3462214 4.7728033 -0.014128983 7.466736 1.05845 0.79726017 1.0778991 8.239004 -3.2597537 3.0277674 -3.7763445 0.7717334 -2.074376 2.014004 5.605139	Cirsimaritin is a dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5 and 4' respectively. It is a dimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
161337	-1.1900074 7.488534 -0.35321787 -4.142764 2.182209 -9.326992 -5.772635 4.310645 3.7200234 6.365489 6.4313397 -10.083552 -2.382393 11.767902 5.1380596 -4.471589 3.4687161 -4.1457963 -18.712248 4.535619 -5.3033934 -7.630348 -10.920578 -6.859132 -7.525476 1.009767 0.5314667 8.70769 -0.1396597 -6.733835 2.5019252 1.5574756 2.6768303 6.2154164 11.813035 2.2085502 -1.1138837 5.7050967 4.91431 -4.3025155 -1.8117081 1.0265393 -2.3223054 -0.4595853 -5.793675 -0.6941451 3.6665502 1.6725603 1.3238498 10.048166 7.2521305 -3.510955 7.144585 6.2881036 7.9593906 -1.4333833 -1.1948138 -0.4574683 -4.0597215 -4.6407895 1.5170413 -4.788411 3.9222314 5.42416 -6.327602 -0.4738065 1.516917 1.6349784 -1.0059959 0.08505999 1.3509245 1.6127622 -9.872569 1.4973936 -2.5076416 1.475621 -8.659531 6.065944 2.9286494 0.54441714 -5.069823 -3.3143282 0.0551984 5.372678 1.5687819 0.1905233 4.376044 0.20935093 5.1596355 -5.1781244 -3.6939144 -2.029604 3.4418745 0.20804632 -0.20266044 -2.2331777 3.6035104 1.0002745 0.2542224 -0.45525682 1.9226918 -0.65501505 -8.001163 0.27785596 3.8087554 1.4336891 1.9740016 1.9903839 1.4917598 7.226005 -6.491266 0.2591642 -4.881398 -4.501739 7.3355455 -7.285198 -0.7537488 4.870162 9.171331 9.807809 8.414804 -0.018460393 -7.199645 -0.3492304 7.3708415 -10.781743 16.538507 5.722519 -5.5752363 8.201732 3.3233454 1.4103928 -11.326496 10.662738 14.590556 2.0736182 1.0025518 -0.7301847 13.8275385 11.733475 -3.8778408 -3.3276048 2.3566802 8.835733 11.070869 -8.339482 -5.8820624 10.3343115 -14.623932 1.8278973 5.340673 0.48484427 -14.697403 4.0742836 -0.8855649 -0.754317 8.780034 8.0085335 11.476231 -7.9494324 -8.620842 -0.63010675 -9.543492 -5.9695287 3.7756717 -5.3278055 15.248849 7.573751 -4.183147 -1.0856584 2.4617136 1.468529 7.4759293 -3.1940608 0.73869264 -1.9813474 7.1238565 4.2827225 -0.23266953 0.5125338 -1.4757218 -0.7281063 -1.7478585 -1.8285435 7.268214 -2.0572321 -2.168898 -2.774388 -0.12244955 -2.9235945 9.197041 0.7400787 -0.43503374 -1.5281954 -1.3163323 3.095455 -2.4290931 -3.580432 3.010083 0.15960746 3.7893658 -3.5349088 3.5746732 7.930435 -0.77756834 1.2644299 0.37460127 -5.0528336 5.749244 3.0580063 -0.75132924 5.082967 0.4637703 3.654644 1.5453405 8.788098 2.2127478 4.189838 0.006411759 -2.8918068 0.18207502 -8.920472 -5.1087704 2.5705793 -7.8924437 -2.2945762 0.06949827 -4.3473673 4.1214023 -1.4659472 -2.0523908 3.8501525 -0.33612865 -3.3612566 -0.62120247 2.6324975 6.2969174 -0.6306649 -1.562732 -3.3070571 0.8233642 -3.99274 -2.1968813 -3.2072883 2.497757 2.2062266 3.509381 -2.9950945 -2.6297023 0.40043783 4.29144 4.0246468 4.055605 1.4314586 0.6047054 3.184498 2.2733498 -11.022732 -3.872849 -3.2945068 -4.0538864 -5.211976 -5.272065 3.5258732 -2.1755528 1.7990966 3.7477212 4.60742 4.787013 2.3359509 0.04538521 1.068281 5.2236686 3.9062066 11.877077 0.9494901 4.392864 -1.5073905 2.40936 1.3760433 -2.8046782 -1.9013617 -1.1293354 1.0975933 5.6699767 -4.5049014 -1.8385222 -3.5592413 6.5316353 -0.73597133 5.0369534 0.73245126 9.165316 -2.6754563 1.1573989 -8.182303 0.04358919 2.9323804 -0.037676826 0.91392	2-methylthio-N(6)-(Delta(2)-isopentenyl)adenosine is a nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It derives from an adenosine.
9549325	4.797299 20.030361 3.5202343 -7.296354 5.154825 -25.763536 -2.527597 15.696819 6.3114986 14.441153 15.212691 -14.092156 0.019583907 8.914711 6.7680454 -8.845754 9.077005 -1.5842943 -35.151585 13.308945 -18.063297 -19.913559 -20.264156 -17.715385 -16.465397 5.6750607 5.5864096 20.79363 -7.345811 -15.381558 -0.9463008 -0.45297584 4.510615 15.760405 20.016771 9.091266 4.48516 19.553295 1.3014058 3.1687598 -11.079319 2.2263696 -5.01546 -9.583903 -20.383043 0.6828088 7.5246797 0.29513168 -2.402128 11.669684 21.517841 -1.7030526 13.298647 13.058302 19.461685 -4.648464 1.7989961 -1.4675931 -8.204575 -14.535873 5.7324934 -12.339027 11.899186 17.796741 -8.19239 0.06690773 6.9905906 1.4907911 7.04866 4.828762 2.7979784 9.751564 -23.49424 9.549186 -1.1403941 2.5951593 -20.81046 9.420469 6.7248178 5.6669188 -9.7232485 -10.366861 -2.1124024 9.976209 3.282617 -3.3908992 11.57208 5.7697935 16.17025 -10.421305 -5.521903 -1.7091248 9.567685 5.5446644 -6.4414935 -0.7781595 16.231258 -3.4768488 5.936016 1.2321744 10.874009 7.620337 -13.4689865 -3.3860545 -1.8931683 -2.423459 0.34464556 -1.2821155 8.499671 22.380686 -18.040329 -4.5892887 -14.923775 -3.0427458 13.145292 -3.948055 -2.9634376 3.7273524 13.148588 15.800571 17.74758 -1.1914437 -22.074507 -0.34437573 11.181565 -24.07568 30.788359 16.69239 -5.233882 22.403357 13.74841 1.4107287 -20.754047 21.526974 29.221485 0.3007201 6.4854374 1.4264653 31.92355 19.628489 -2.5549788 -5.968423 3.3765507 18.701212 28.379705 -27.737217 -7.4331427 25.972841 -26.398766 4.673466 14.837162 0.36670482 -26.743223 5.455905 -6.0962467 5.747879 21.438166 22.441084 27.275164 -14.363628 -18.125898 1.905529 -22.199081 -11.908603 8.113981 -11.962894 30.747911 13.819225 -18.078236 -1.820943 7.671989 14.157559 13.51404 -5.1670084 0.33299333 -6.9339714 27.457811 12.50084 -3.1682882 -4.932609 2.4059532 -3.2778535 -9.691205 -1.7729584 17.202284 2.596523 -4.395605 -4.230337 2.0837245 -1.8832866 16.960184 13.756034 5.515799 -5.964655 -4.7514114 7.908786 5.502903 -3.0256753 -2.2949233 -1.394597 -9.001686 -10.287465 13.198944 17.004347 2.3313951 2.8746212 3.321306 -4.387053 12.406975 13.657254 3.5560784 5.305929 0.35014358 1.364563 2.896059 12.5616 -5.3154345 7.202425 13.838689 -1.2591444 -3.3220382 -5.071014 -9.960453 9.778161 -18.020739 -8.054628 -6.6073723 3.7511797 1.0227281 -1.7426802 0.67282546 13.07741 -8.646575 -7.038248 -0.04634589 2.3184464 17.7713 -5.286575 -6.0685816 -7.5388107 6.3681145 2.2017593 -2.1228323 -5.4865184 11.174445 -2.4939284 0.93423986 -8.596164 -5.0729666 -0.20117201 15.454262 8.640382 4.7895207 0.79213446 -2.6598046 7.3052487 5.745337 -21.03381 -5.0930686 -3.573199 -3.9378064 -12.795807 -5.516709 -2.340105 5.5305147 -1.8185942 9.496284 4.529151 9.290135 -7.6520844 -1.2600752 5.550543 14.206882 0.13083334 21.97082 6.527009 -4.403004 -12.445173 -0.20772025 2.4713144 -1.8579907 -2.792581 -8.29309 -0.06730655 12.663053 -10.832109 0.3329543 -6.7569003 11.665558 -4.6166534 16.753687 -4.312969 15.974411 -5.730757 1.9266438 -19.258377 -1.3111647 8.899414 7.5359354 8.34447	7-methyl-3-oxooct-6-enoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyl-3-oxooct-6-enoic acid. It has a role as a mouse metabolite. It derives from a 7-methyl-3-oxooctanoic acid. It is a conjugate acid of a 7-methyl-3-oxooct-6-enoyl-CoA(4-).
6932338	2.1331496 1.9064362 1.6981621 -2.7751966 -2.673834 -3.8716774 -1.0868882 1.3875272 -2.080575 2.3204448 4.226913 -1.3954827 1.50922 -1.1213479 -0.5295362 -2.5704029 0.8847586 0.3158983 -2.3992555 1.7295868 -2.4143963 -3.020153 -1.6649472 -3.9301405 -1.9513655 1.7288859 2.5018082 4.1152916 -1.4546742 -3.2206113 -2.516068 -3.4289348 -0.13168658 2.1933005 3.5384681 1.7745911 0.43142906 2.8315485 0.53987706 4.370671 -1.2103096 -1.4279798 0.6819846 -0.13212967 -1.6615834 1.9049518 0.15602447 -0.86145055 -2.1063008 -0.24694389 4.108495 0.66217935 1.7186221 2.9650693 1.5581292 5.479157e-05 0.34249043 -0.3841835 -0.7639986 -0.38823026 0.9502112 -0.9195118 -0.938366 1.6036612 -0.56737125 0.9250464 1.6486241 0.39173174 2.3072383 -2.7973146 2.5662222 1.4079418 -2.8347852 -1.5396296 -2.693624 -0.98227096 -2.9626563 0.6418838 0.4583671 1.3359253 -1.5129782 -3.0674365 -0.8672105 1.2947747 1.2194692 -0.7498394 -2.8400857 1.8231282 0.19697016 -0.18372259 -0.49793214 1.5195507 0.4396606 1.2492934 -2.0711298 0.448806 0.6616039 -1.0581242 -1.5443434 -0.11539686 2.0675328 -1.3285532 -1.7971162 -1.7001983 -2.7049823 0.24528314 -0.5969464 -2.017878 1.0561292 1.6318841 -0.88336366 -0.36521804 -3.4085622 -1.0081892 1.4984295 0.15489337 -0.25640333 0.8314927 1.7176553 2.019095 3.9056728 -1.937325 0.43307525 -1.4396006 1.2556107 -3.549033 2.7518172 3.365758 -0.75157106 1.0968724 1.8658485 -2.1048012 -2.7916217 1.1699064 1.5876286 0.7803701 1.4074404 -1.377316 4.937532 1.0350037 0.7129844 0.10455302 0.06888927 2.8072405 2.9735885 -4.466811 -0.56507814 2.6086123 0.5548711 -0.27446306 -0.7342869 0.31026608 -2.5607991 -1.4036762 0.77783066 0.04234491 1.2079521 1.2865791 2.8020337 -0.7260988 -4.5587754 2.2912738 0.5464038 -2.1682632 1.4323009 -3.0158179 1.603931 2.8461807 -2.5225222 1.2872968 -0.478472 2.392548 0.5818342 1.2386503 0.23121896 -0.23396504 2.4966555 1.8677299 0.62183225 -2.0528054 2.623578 -0.38376105 -2.7039053 0.63648945 0.5064186 -0.8758808 -2.9165509 1.0196949 0.11898264 2.130268 3.1183305 3.6313534 0.9270178 0.1598221 -1.8862127 1.9276788 3.2745705 0.68052804 0.6923534 -0.76482683 -2.63643 0.061801985 1.2625066 2.4331155 -0.5841805 -1.5567969 1.8788402 -0.20480815 1.7750754 0.58912146 -1.128975 0.06724011 1.2322736 -1.5616632 3.0221798 -1.6435698 -2.0558724 -3.343086 1.2591283 0.8265974 0.45917702 2.5628436 -2.958844 1.9318327 -3.7681956 0.7182847 0.08826734 0.53050876 -2.1350558 0.41970894 0.47567278 1.3665085 -1.4305942 -1.329564 1.0849305 -0.96153545 2.4927332 -2.405431 -1.6510001 -0.6861321 1.3560405 -0.28363708 -1.2162949 -1.296396 1.3461367 -0.5301429 -0.4114669 1.9745961 -1.6153256 1.0535903 3.3492758 1.2646222 -1.2279216 0.77706945 -0.17789836 -0.66322786 3.3909464 -1.3667839 -0.47012255 -2.7386885 1.7681426 -2.429296 -0.12959608 -1.3130485 -0.92940116 1.6535801 1.5425994 -0.07422514 2.3595212 -1.7047182 -1.4568235 0.74978733 3.5515747 3.7000391 0.11167325 1.5700167 1.5710481 -0.049555242 -1.2904323 -1.1680161 -2.7866397 1.7938762 -1.4560499 -1.1280637 1.2415748 0.8752316 1.0299257 -0.92140603 1.0284518 0.7707659 4.5400596 0.91523886 0.86624885 -0.9373237 -0.14427042 -1.4310272 -0.41535756 0.32915944 2.8918037 1.4729538	Glutaconate(2-) is a pentenedioate that is the dianion obtained by the deprotonation of both the carboxy groups of glutaconic acid. It has a role as a human metabolite. It is a conjugate base of a glutaconate(1-).
3651721	-0.9981728 1.5208775 1.5979921 -2.068743 -0.22564843 -4.2435617 -1.6952537 1.1154125 -1.8018314 1.0204384 3.4033964 -3.274547 1.5178939 0.8380157 0.07503603 -1.142727 -2.639562 1.7103564 -3.1038527 1.8035427 -5.3571906 -2.1806865 -3.6336594 -3.0762432 -0.25511366 2.4754796 -0.3155375 1.0438986 -1.2932663 -2.3374844 -1.0667393 -3.844013 1.0575156 0.76491004 1.6101401 0.647321 0.6995176 1.7090752 1.2966754 3.7353985 -1.4650675 -4.5695834 -1.0517504 -0.3593716 -1.518707 0.78403634 1.8397442 0.058270708 -2.389121 1.9112686 3.9234471 -0.2447367 2.289973 1.9502428 1.7463279 -1.3452438 1.1110764 -1.4794029 -2.9660625 0.5033672 -1.2794955 -0.64255416 1.113179 0.91407293 -1.8601673 1.9813682 -0.32401237 -0.4120052 0.5999506 -0.22598231 0.27883893 3.2306101 -2.0062113 -2.137327 -2.5597186 0.7588304 -2.2590544 -1.3309679 0.33151248 4.1782656 -0.35133046 -1.0538132 0.26981497 1.6377782 0.07247555 -1.2664311 2.9169679 2.4504154 -0.67393935 2.239666 -1.2048616 0.25306168 -1.2369672 -0.33159116 -2.8114066 1.8597133 -0.5713036 0.36186695 -3.3717506 -1.076488 0.8054274 -0.14037216 -2.7974782 -2.3125527 0.59396464 -2.4155018 1.9370323 -1.7848111 -0.10339479 1.7223972 0.009358965 -3.71693 -1.7488836 0.8481948 3.297217 -0.9394455 3.2650309 -0.5488158 3.1114392 1.6516827 2.9299884 -1.4030383 -3.6601224 -0.22885 1.5477575 -2.7315707 3.9011014 3.264021 1.7434564 -0.23032036 4.405831 -0.50946045 -3.2477686 0.8363858 2.7833862 1.172179 0.89590096 -2.7279465 4.408512 0.7375826 -1.1866825 -0.5320598 2.8514686 4.6382747 4.1014414 -2.6434522 1.8082515 1.4473674 -2.4353468 1.7003506 0.6171382 1.8524022 -6.7082124 -2.0748236 0.26340607 -0.7768111 4.0660734 0.73050976 1.1499844 -0.7563806 -1.2530694 2.605291 -1.1972758 -3.8015163 2.206959 -5.4272237 2.5753849 0.99653375 -1.3307704 1.6820388 -1.9963934 1.0178849 0.7449607 -2.2964067 1.5895447 -2.017804 3.2311406 1.1852607 -1.0040008 -4.8371973 4.7134275 -0.10676162 -1.3897877 -1.2113483 3.2874541 -2.6103437 -4.072354 2.0564644 1.4144638 1.714773 6.316149 5.0931106 -0.94404227 -1.8786811 -4.8691845 1.3312569 -0.047041167 -0.036447365 0.559729 -1.8062109 -1.5154302 -2.8010745 2.158985 0.9081362 -0.98163706 0.50937593 1.5555404 0.38411325 2.2980618 3.384713 -0.5337614 2.2918332 0.6452089 0.86069703 2.9596705 0.657571 -2.7995453 1.0597248 0.49445024 -0.44307667 1.7120798 -0.92319477 -1.4879093 -0.54664147 -5.2449613 -1.0044249 0.3100473 -2.7590904 -1.081929 0.90355265 -1.5381441 3.9297605 -0.8583923 -1.9988499 3.12842 -0.9044535 1.7993957 0.14656219 1.4202211 2.17053 3.2726126 -1.34797 -1.8788621 -1.454705 0.94007593 -2.8556333 -0.73213845 1.9487491 -2.9206376 2.306877 2.5781457 3.3133814 0.5742232 3.0399072 -2.5752792 0.49913406 2.8749704 -5.904333 2.500365 -1.0709606 0.3061822 -1.3788787 -0.08502593 -0.14311036 -1.2293438 1.2778023 1.9354603 0.79673535 4.364707 0.555778 -0.6939531 0.9174662 1.5317193 4.2740107 5.040937 -3.1403055 3.4174755 1.624185 -3.3700378 -2.6150343 -1.1351337 -2.464659 -4.931184 1.1933955 4.262001 -1.9910009 -0.058523413 0.8612266 2.4471662 -1.7605515 5.4189286 1.530137 1.4776033 -3.6807022 -0.7028001 -1.0481931 -1.4037881 0.057560075 3.3075616 0.26068813	Histidinium(1+) is an alpha-amino-acid cation. It is a conjugate base of a histidinium(2+). It is a conjugate acid of a histidine.
445995	2.12655 6.749684 -1.189149 -2.656023 -0.68748546 -6.0798407 0.85114086 5.058243 1.1676534 5.4046063 6.3085947 -3.421886 2.006762 4.4299183 2.5385988 -3.238674 3.5365489 0.26173067 -10.767696 1.3876671 -1.9956467 -5.764036 -5.992405 -4.3615694 -5.4716353 -1.1442152 0.5304569 9.460705 -2.9990883 -3.311182 -1.482163 1.3969452 1.921706 2.097876 8.189326 3.21302 1.6740229 4.427884 -0.2648018 -2.6354475 0.44967058 1.6236832 -2.1452615 -6.5017223 -7.0313663 1.9425349 2.5074291 -0.2534576 -0.24832878 1.8076975 7.5459533 -3.3121417 5.030215 6.0162525 6.422203 -2.5956786 -2.4602177 -1.9281843 -4.2337875 -6.186436 3.3064325 -3.9337056 3.799696 9.371916 -3.292815 2.5855148 1.6225214 -2.4682071 6.153659 0.76132095 2.8172052 4.456857 -10.346591 3.5582952 -0.07882917 1.2968876 -7.427643 3.607689 1.997375 -2.148982 -3.0678449 -1.5441213 -2.418311 1.023865 -0.71856433 -0.36645693 4.4741964 -0.7462829 5.514873 -2.1583173 -1.9200972 0.33144298 5.9099483 0.46473637 -2.364674 0.5000132 7.664636 -1.8458347 5.1602244 -1.2702129 5.758835 1.8763064 -6.2420506 -3.0424402 -3.287494 0.5708729 0.07796596 -1.2625911 4.712774 5.8562746 -5.032142 -0.7355536 -5.699076 -0.78177035 2.0936675 -2.18656 -2.8213878 0.7294531 3.8895273 5.6887918 6.2313957 1.6768727 -2.759965 2.9154162 1.9317411 -9.495736 8.387137 7.0545473 -1.5124753 7.4681196 3.6866794 1.2518796 -8.401146 6.029797 9.529637 -1.2291279 4.15522 2.4555042 12.66841 7.047667 -2.7849882 -0.40630597 -2.3636642 5.268173 7.4622602 -13.849124 -1.4666566 7.094507 -9.941351 2.9137304 1.091665 0.7924202 -12.095288 2.870489 1.7134287 1.7589277 6.9100246 10.195684 10.592777 -4.8322277 -7.7928424 2.1405227 -6.890937 -3.9807854 1.7474678 -2.5143268 6.4732723 4.7637997 -6.3192616 -0.061574064 5.0797353 8.744129 2.2998295 0.20484075 -4.36885 -3.174279 10.9045515 5.7408805 0.30663675 -1.5191586 -1.8433667 -0.28203574 -5.318365 -0.9209542 5.8719645 1.6815066 0.004657969 -1.5239913 0.0918093 -1.2396139 2.106421 8.834389 4.5705147 -3.128096 0.008856252 3.0775208 5.766299 -1.1732923 -2.468555 1.8747402 -3.7681546 -1.3474555 5.6482825 5.387185 2.0563662 1.1261846 0.5554832 -1.7234486 3.2687798 4.3276196 -1.8461899 1.509196 -1.1441286 -3.6915503 1.154424 0.31901273 1.119417 2.1242917 8.055041 -0.21027878 -3.002326 2.6245944 -3.3937812 4.1564445 -5.6327605 -0.16899827 -3.4805024 2.1923592 -0.42738083 0.514524 0.6539566 3.831748 -2.8762841 -2.2226644 -0.10395798 -0.66998744 3.8636856 -4.4617124 -4.340783 -5.407178 0.31237468 2.968503 0.5924655 -3.3104753 2.4780412 0.85314643 -1.8074095 -1.1752253 -0.22713958 2.4564028 1.7762845 0.32330978 1.1553792 0.72255844 1.1622125 0.13289246 0.81241095 -6.4902415 -1.8590742 0.068272784 -2.1987917 -5.3938494 -2.3319247 -1.1453733 2.1161788 1.6938117 3.4256735 1.1551968 1.9196401 -2.7803462 -1.9757618 0.7310308 4.2102532 -2.650148 4.049055 5.889451 -1.8300503 -4.318566 1.9580396 1.375082 -2.410586 1.8718994 -6.462071 -1.2297897 3.3479338 -4.6335588 0.9493672 -1.705631 5.3138 1.936377 4.6329846 -1.7477652 3.609894 -0.48979962 -0.050633773 -4.296867 -2.5827103 3.7954237 3.3709557 3.4900668	Geranyl diphosphate is the diphosphate of the polyprenol compound geraniol. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a geraniol. It is a conjugate acid of a geranyl diphosphate(3-).
52952638	-0.08787009 1.9200068 0.0811349 -4.326127 -0.4938033 -4.3807106 -3.084835 2.6607056 -1.5399066 2.170932 7.4541197 -9.296786 1.0563598 8.79604 2.6522913 -3.9773667 2.6086612 1.4349061 -11.790964 3.8020756 -3.3314598 -5.7267942 -1.1176668 -10.370831 -2.84816 4.3176103 0.18196476 11.657152 -4.8540792 -4.5038424 1.254873 -3.8127716 2.4323983 7.8031635 5.847716 6.9568624 -4.418257 9.425142 0.24176908 2.9879413 0.49328455 -2.6766546 -1.0218229 -5.060421 -3.5128658 -3.82554 2.6977239 -2.2582793 2.9179993 6.7175417 7.0473957 -0.83695656 5.161624 7.5743704 3.7382789 -2.7679498 -0.0825864 -3.287863 -1.2276307 -3.5022929 -2.7180784 -7.7992883 -1.770267 10.726239 1.5695152 -1.5799218 0.5007321 1.9933399 1.2462046 1.0940502 1.8091532 -2.0561197 -3.8374186 2.8825543 -1.9540701 -2.208669 -5.634634 8.709387 4.328848 5.22814 -6.306167 -3.910687 0.28962246 4.843128 3.4843814 -1.3022882 -1.4996401 -1.3972156 11.058527 -4.3766003 -2.6871176 3.4665763 5.360531 0.22098267 0.78238124 0.17676322 3.0541618 0.65199333 3.5001206 3.8168526 2.5855596 -2.1874423 -4.6453414 -1.9658997 -5.2550087 5.020712 2.1829345 -3.519527 4.242752 5.3774133 -4.5754027 2.7045913 -8.831197 -0.9850104 2.4773104 -2.8136082 0.5219366 1.3309908 4.5300455 8.260863 8.138188 3.450552 -4.0801883 -1.2807642 5.302003 -12.961004 9.479072 5.2076454 -3.23302 5.481293 8.901509 -2.7808044 -7.18691 5.6024175 9.079563 0.9119723 2.1388373 3.369728 10.266323 6.344525 -5.7124066 -0.6987517 -3.86819 5.90898 11.212755 -11.967074 -4.1808987 7.0843606 -6.962312 0.47597897 3.9616816 -0.696224 -10.663149 3.6040566 -5.0898294 2.5197084 5.0998693 6.2648187 10.012023 -5.913665 -10.227139 3.109338 -3.7086616 -7.6286497 9.488604 -0.93605864 6.6140003 12.099002 -5.824116 2.9881108 3.8614137 7.7837996 1.6394979 0.69429326 -0.93581367 -2.5190716 11.002249 5.762818 -8.640128 -6.9955864 3.4628587 0.09238968 -6.288192 -1.4453037 4.656876 1.4265692 -6.522782 2.633466 4.334733 5.7069855 3.4574494 6.9205675 -0.28234953 -1.5685974 -2.2544265 0.057487458 -0.1303921 0.9689319 3.8472617 -0.18535152 -5.024675 -3.3274207 2.298104 4.912104 -1.713046 -4.05738 0.30589983 -0.8227009 2.9251025 0.92846966 -4.5755606 1.6501948 4.165643 -5.4533353 2.4940286 0.5490115 -4.4031296 2.8518598 4.286915 -1.6940409 -0.62548876 0.3809857 -6.2118115 2.8583374 -13.774712 0.087253764 2.9441757 -1.1147519 -2.4038317 1.2675705 3.1100073 7.139807 -3.3942513 -5.1393194 0.41968334 0.7060892 5.9495373 0.20255062 -2.217023 0.16493545 0.83950436 -2.7696605 -0.6036684 -3.252483 2.406807 0.9455712 6.06607 -2.0576563 -4.4015613 2.3035336 2.785201 0.76896733 2.8440049 -0.42404178 -1.455319 -2.2593682 5.2164655 -7.435025 -2.9946432 -6.1499686 0.36994898 -6.6508813 -3.7608345 0.27198252 0.38661668 1.6038568 0.55636835 -2.8146076 4.7322445 0.79521483 -1.461479 -4.818295 4.4958167 7.5414844 4.6569633 3.359105 0.34464788 -0.19201025 5.2862415 -4.70098 -9.4681635 -2.901282 -6.825815 2.9651139 7.8862104 0.5009887 3.3692567 1.5895329 6.5937696 2.7482681 6.602012 2.459718 7.315923 -2.4621987 3.0620954 -7.200428 2.9646606 -0.71743846 2.3984072 5.6903305	Lehualide H is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(acetylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and a thioester.
122857	7.7955894 3.950508 -1.0904194 -2.6390693 -6.205304 -1.0449523 -5.2308054 -2.2842422 3.3236535 10.285406 13.415609 -10.475322 -4.1948557 15.7035 5.2326407 -0.23697671 18.523586 -3.6339867 -10.164824 4.9788938 -4.243261 -14.963253 -8.712946 2.931099 -10.982326 4.257231 -1.822486 19.752035 -0.35618025 -10.028894 3.5502295 4.1007004 -3.5342932 7.5678806 13.692585 -0.52751034 -1.6075593 5.4564714 -6.9899983 -0.84227234 -8.130627 5.384454 20.163204 -5.8007426 -3.190808 -1.2686774 1.6170715 -1.8616043 -2.0203044 4.356235 6.720134 -8.869265 5.4300447 0.18086147 1.1763861 13.891914 -0.14567353 11.215167 -2.1071653 -1.246024 10.656631 -10.324829 -3.7722538 17.701765 -5.3583384 -6.349625 3.366123 5.5504956 2.1351795 -5.5973077 -9.924948 -0.7431347 -10.472046 -2.887869 7.596768 -5.47524 2.929433 14.057955 5.1370792 5.8078046 -2.8010807 -1.0924784 -1.5983635 10.572473 3.1521368 -6.5235853 3.8731635 -8.39614 13.822268 -3.9707837 7.1395183 -3.0426197 -6.0113792 2.3668046 0.3573166 8.320974 -1.4095438 6.5909066 -8.117461 -4.3575654 1.2723782 -14.880623 -6.150672 3.7911272 7.1711736 8.91848 -9.32429 -12.694849 -5.73391 12.088765 -11.066644 8.155138 4.3997245 -2.6176283 8.62436 -6.9433746 -0.12656918 -4.2791963 6.2727933 12.102384 3.8226724 6.2001777 -3.5613523 -2.2762258 12.348678 -14.011919 11.327786 1.5021981 -3.9328253 9.951009 0.5051286 1.3785487 -11.703796 1.4286313 9.051658 6.725015 4.840433 4.2045736 11.658037 9.304632 -9.0324135 -0.07522852 1.7700135 5.0494804 0.2824385 -8.554353 -10.062622 5.996645 -4.3055286 -1.6761713 -8.421975 -4.152789 -8.321026 4.54456 8.275161 -3.1165931 3.5319426 5.7431917 9.971568 -5.856795 -3.4171088 3.366523 -7.371776 -4.0275197 -17.450644 2.2093308 11.483973 2.5160894 -7.2156386 -5.749262 2.867148 8.295846 -1.5436103 1.3457733 -4.427061 -4.782956 -4.6068397 8.289023 -2.5567124 3.3282986 -6.8600082 6.453526 -9.242823 -0.6439272 7.52135 0.77477556 -9.092381 3.6919403 2.7623234 2.1762125 9.700209 5.563956 5.03727 -10.097984 7.8809643 0.13377592 9.564245 -3.2779405 2.3459435 4.4652166 4.830752 4.7548285 6.208746 11.229867 4.537803 6.695444 8.856953 -1.2234861 3.4584227 6.8432302 0.36010635 -0.5197974 -9.506132 -10.030308 4.3216915 1.1488584 0.8526754 -2.948263 1.0957408 4.7888904 8.883907 -7.8208303 -7.041891 -2.2888951 2.5810838 -12.568877 -2.9382224 2.3998673 2.711212 9.625598 -2.2807941 1.461938 5.795103 -5.961132 2.6640618 4.252736 4.455592 -0.74900025 -3.9282417 -14.683111 -7.599573 1.435509 -7.7486086 3.66602 -10.568381 -2.8134334 -1.3740959 9.884696 -5.9291553 -7.748997 0.5235374 2.1254964 -2.8634753 0.8729527 0.24684186 12.59659 6.3224163 -3.8126476 3.8571324 -1.2372974 -11.0594635 3.9875655 -8.614663 0.3142245 -5.468852 -7.3788867 3.448305 -1.3508412 6.736974 -4.183329 1.5900369 -2.9466913 -5.348873 14.081421 9.080062 -2.3773007 -3.9611795 4.467199 -3.723532 -8.912879 -15.047228 -4.4271765 0.13138723 1.3744146 -2.0121326 -6.5969977 -16.687136 1.2955917 13.170175 6.391442 6.8689733 -1.9525282 17.270046 5.9113097 -7.054619 -16.47424 1.443649 -3.5293665 2.4493957 8.482002	Germanicol is a pentacyclic triterpenoid that is oleanane substituted by a hydroxy group at the 3beta-position and with a double bond between positioins 18 and 19. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.
5460788	0.07385552 1.6506975 0.78799784 -2.4349093 -1.2044029 -3.4387157 -0.26973647 1.2046357 -0.6718232 0.7342275 1.7990223 -2.6316738 -0.76725745 -0.9218222 -1.7911048 -1.2592605 -1.4533035 -0.62177527 -3.358108 1.5344528 -2.920982 -2.7720459 -2.0547671 -1.9979119 -0.5950196 1.0914035 0.48868787 0.06274027 -0.556954 -2.4387488 -0.047311172 -2.2557545 0.26251328 1.1012614 2.0454648 0.96245486 -1.0899342 1.9783555 0.43212432 2.781877 -1.3039539 -0.741894 -0.3145676 -0.3341793 -1.7388657 0.99365854 -0.4624447 1.1918283 -1.6800963 1.906635 2.2787423 0.25847405 0.47183824 0.97989583 1.2010999 0.06251219 1.177913 -0.113828495 -0.9901444 -0.8587038 -0.3701708 -1.1934096 1.9749866 1.7089372 -1.626458 1.4855518 1.6342677 0.82093126 -0.38250166 0.29073703 0.5711939 1.8823069 -1.9067276 -0.99384886 -2.1602921 -0.50394505 -1.0450311 0.39845988 -0.5226291 1.5958352 -2.174867 -1.9326075 -0.7014042 0.7031926 1.5250356 -0.8670463 0.5573491 2.4694448 1.0509484 0.6304444 -0.6329355 0.030141205 -1.2789382 0.79253817 -0.8688375 1.1779467 0.59930676 0.021199599 -1.3647801 0.1512297 1.8393571 0.24519168 -1.2955978 -1.3383952 -1.0127832 -1.1958203 0.06837095 0.44031864 -0.075327575 -0.032342814 -0.7916017 -1.1590699 -1.2516812 -0.2421569 1.9665003 -0.75683594 0.99558383 0.35687667 1.6089723 1.3425328 1.3015403 -0.3447397 -2.8849642 -0.5737989 0.103836626 -1.241759 2.1985545 2.8890996 -0.09819496 -0.42117658 2.355866 0.4426867 -1.5239191 1.465934 2.5952437 0.6481884 0.07151851 -0.18752697 4.254782 -0.28835335 -0.6449771 0.123859964 0.81773233 2.0898805 3.9341505 -2.576481 -0.8450795 2.655712 -0.9060782 0.8497802 1.0490083 0.48425633 -2.45113 -0.24743897 0.12531209 0.9630224 2.9485412 1.48133 1.6773864 -0.43058497 -2.1830478 0.20911402 -0.58067214 -2.02613 0.7607681 -2.7810497 3.6384108 0.7443935 -1.1427842 1.161381 0.09167564 1.4835036 0.88584757 -0.51100194 -0.14897154 -0.5033375 3.7915776 2.200245 -1.2572916 -3.3018444 1.4170234 -0.6189525 -2.3344078 0.23433073 1.3230052 0.092226714 -0.4197169 -0.026369162 1.42757 1.1114866 2.5888522 2.7072594 0.5931728 -0.72404325 -1.7828597 1.1701176 0.71112615 1.0042922 0.22276527 -1.2027609 -2.0018816 -0.7277013 1.1185421 1.5519099 0.59594905 -0.54491335 0.92537063 0.16652781 1.1488805 1.4086913 0.066881 0.008714959 -0.61989725 0.30723703 0.5745659 0.74842525 -1.762409 -0.05660921 1.4965163 0.067415476 -0.38248497 0.6411467 -1.1884066 1.9233834 -3.4858391 -0.59782076 -1.1174597 0.069049 -2.0579433 1.091621 0.041449934 2.1231492 -1.5006638 -0.96514916 0.83178437 -0.1409648 1.8080984 -0.38048214 -0.5168252 -0.46586412 1.3278406 -0.4745454 -0.19487174 -0.510299 1.4498657 -0.97718334 -0.7807148 0.43117863 -0.8133964 0.65322983 2.0224466 1.4247082 -0.7700109 1.0378504 -0.31975293 -0.15843835 1.8276231 -2.972205 0.71128684 0.15276544 -0.113580026 -1.9067713 0.90768707 0.12897912 0.9112267 0.37215438 1.4549863 0.8998905 2.258841 -1.1529893 -1.0411756 0.82228994 1.4075869 1.5318005 2.7191863 0.7803371 0.85750663 -0.8626581 -0.87144387 -0.6992833 -1.4399137 -0.9516474 -1.0170543 -0.32692927 2.7625296 -1.4072567 0.49614206 0.43567604 1.6599878 -0.25647745 3.9635587 -0.39775524 2.2486415 -1.6441852 -0.29611516 -2.7873776 -0.67493975 0.23817357 2.1988854 1.1239913	D-serinate is the D-enantiomer of serinate. It is a conjugate base of a D-serine. It is an enantiomer of a L-serinate.
1024	-2.6508436 5.599115 -5.604211 -2.4102476 -3.7848241 -6.168994 -3.0909033 4.5430408 2.8643792 -0.31519464 2.0609632 -7.725771 0.5841319 8.353929 2.5316494 -2.3091626 4.417355 2.0686734 -10.06137 5.482623 -3.0565808 -6.8318496 0.22162785 -7.360749 -0.5920169 -2.431293 -0.2623053 5.382733 -3.9944277 -5.938655 -1.2825519 -0.55319536 4.400295 7.887164 2.6905475 8.462035 0.36063105 2.9219122 2.045116 1.9642998 -0.5317759 3.9781618 -0.70601475 -6.5723157 -1.4190637 -0.41767675 5.975602 -1.7447467 -1.0452235 3.5916064 7.1087146 -0.85715604 1.2434762 7.685275 0.23235571 -0.3314036 -3.5397558 -4.9891596 -1.508409 -1.1641912 -1.8728147 -1.8431331 -2.1513858 2.9960108 -6.4820576 2.3040593 2.0896542 6.464191 -1.8685764 5.1624084 5.0094924 2.1205442 -4.484612 -4.0277042 -3.7093194 -3.5942335 -7.6447654 6.7208066 8.967014 10.0642605 -0.7958259 -6.7030945 1.8788439 3.435339 0.10913688 -0.85804814 -2.8068464 0.62169915 5.526923 -4.0963597 -3.4910688 -3.2158847 -0.5010114 3.0685375 -0.32281646 2.3927283 3.012167 -2.786444 -5.1493 0.9439363 -1.6917919 -6.719385 -8.533207 -2.95948 5.21297 -2.1313004 -0.7283872 -2.010134 -1.4713534 1.9949813 -1.7679753 -2.7801952 -4.3425474 -3.2621706 6.1261835 -2.3363798 3.2111497 1.415033 3.3324118 8.179621 4.3942633 -2.3186207 -7.5338507 -3.887355 6.8726625 -3.2701743 10.830783 4.1399226 -1.9691522 2.7204366 5.752268 2.088068 -10.76863 2.1255062 11.979132 3.68386 0.059052184 -2.499183 8.480322 10.924908 -3.4885998 -3.360051 -5.0431733 4.5349393 8.461724 -6.55697 -5.1780033 3.0071192 -5.8004313 1.9851038 6.0970507 -2.3934608 -14.198433 1.4099102 0.7855829 -0.9200307 9.440589 1.0771646 0.089365095 -7.5338607 -3.2432125 0.2519061 -4.865926 -0.8601235 4.759285 -8.224697 10.39143 3.5470786 -3.8044229 -2.8649526 -0.561909 -2.158814 7.300271 -3.1831374 0.8077186 -0.7918339 6.0236106 3.904746 -0.05061257 3.0058672 5.0751863 -4.3605623 -5.995144 -1.6427186 3.05849 -2.875138 -6.870257 5.162349 0.59233236 -1.3838488 6.7669563 1.3764193 2.1962898 -0.86850643 -6.64264 -2.1904635 4.2907867 -2.7497563 -1.197071 -2.7312193 -2.2806122 -6.69115 0.8808922 5.8614216 -1.8996508 3.900392 3.3218877 -4.470368 7.116062 3.4398715 0.62471026 9.093224 2.8284388 3.2782269 9.272274 0.6645919 -2.3711743 1.6703469 1.6525269 -1.5894618 -0.103609525 -5.46749 -7.5439386 0.6654147 -8.430454 -1.3514678 4.6154895 -2.0786521 1.8074906 -5.880536 1.8775953 9.395709 -0.08443934 -4.409506 -1.2896068 0.33385557 0.43383396 -0.3038122 1.7993462 -1.1225809 0.5431928 -7.8242917 -6.9952188 1.3816377 -0.1723695 -7.029524 6.392776 1.249027 -3.096254 -0.80833536 7.642312 3.3487167 2.4242575 -0.24425802 -3.4744625 0.40565887 5.8910565 -5.862896 4.1928883 -6.3539453 -0.78284764 -7.658474 -7.0144186 3.3346274 -7.447236 0.62290245 2.860512 1.1837081 1.162516 0.5561487 2.3551428 1.4323301 3.0425982 11.926649 8.530621 -2.1529052 2.8234198 1.8311123 -1.5762081 -3.066003 -8.383929 -3.9593723 -0.928882 4.809307 4.889395 -5.5926375 1.5164443 0.091980174 5.1672535 -1.148729 2.8877454 -2.286139 6.972043 -3.3535802 0.47122714 -6.4098206 3.4478872 -0.18826306 3.409086 6.969054	Pyrroloquinoline quinone is a pyrroloquinoline having oxo groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It has a role as a water-soluble vitamin and a cofactor. It is a member of orthoquinones, a tricarboxylic acid and a pyrroloquinoline cofactor. It is a conjugate acid of a pyrroloquinoline quinone(3-).
9444	-0.9022071 6.199532 -0.0092149675 -0.84478325 1.3758183 -9.640086 -3.4734085 2.7806106 5.427443 2.8713548 2.3937082 -7.234553 -3.979414 7.5811357 1.4618264 -1.9726331 2.5789146 -2.5244143 -14.214221 5.014755 -3.7788746 -5.400857 -7.104078 -2.3847687 -4.7882338 0.86376804 -1.6126734 3.2721405 0.5319461 -4.621332 2.0026274 0.75220335 2.5312548 4.38219 8.744252 0.01514744 -1.0598907 3.4784713 2.5133915 -2.6295142 -4.3199873 1.5541067 -1.6172295 -0.083555475 -4.12114 0.018319145 0.93087447 2.1723986 0.20168838 6.444496 4.4171677 -1.3399429 3.9949925 2.2233906 5.105537 -0.16318959 -1.5897381 -0.5171616 -3.1248403 -2.8771563 1.4329966 -3.0043528 2.3286397 2.0842867 -4.1310234 -0.903643 1.4957256 3.1361246 -1.1487092 -0.24709746 0.534815 1.4676466 -5.272017 0.8912606 -1.1973891 -0.90247697 -5.527392 6.0625296 1.2481265 2.7878118 -2.5118144 -4.566537 0.2257692 3.1072826 0.51403517 -0.087539166 5.291887 2.0873723 3.9110332 -4.4584403 -1.7306494 -2.7634337 0.8556153 0.040717095 -1.5671741 -0.99431807 2.7558 1.1135867 -0.94722944 -0.98489904 1.4886808 -0.116300926 -6.939533 0.38608322 4.895741 0.085703634 2.5523894 1.3366181 0.31458193 3.8887193 -4.2869153 0.1700834 -0.42870992 -2.8900242 8.547951 -4.0289817 -0.44458988 1.4727808 6.751585 5.0831056 6.0569034 -1.2410388 -9.224015 -0.8561672 4.8273826 -6.629199 10.691577 4.236079 -3.7417853 5.778719 1.4977056 1.9257538 -6.432233 6.8596005 12.415714 1.8464876 3.2709513 -0.33028334 7.938899 7.174269 -0.99361604 -1.8592051 2.869476 3.9784377 10.371819 -2.5013106 -4.362036 9.344956 -8.299381 1.0073946 6.98615 0.4630202 -9.3200035 0.4650049 -1.6312476 2.5471568 9.231127 5.0814056 7.5488334 -4.7051997 -4.929829 -1.3808839 -7.467562 -2.5591784 2.2706406 -4.469569 15.095533 3.5814931 -2.745623 -1.2128434 2.149304 0.3370266 6.2678847 -3.557258 1.2469885 -0.6652622 4.338174 1.9511328 1.4780315 1.896378 -2.9576404 -0.13263601 -2.1612275 -2.405735 4.369792 -2.7258592 0.8447884 -2.7281084 1.1404698 -2.9037867 7.1614914 0.15846127 -0.07251468 0.9815214 -1.8225948 3.8164978 -1.2584567 -2.2764268 -0.089136064 -0.32117218 1.6934928 -3.118826 2.6319962 5.6610713 2.1925755 1.4895735 0.35256374 -3.4541438 3.591764 3.2506952 1.8100781 2.3564782 -0.9708605 3.7606452 -0.9846629 6.1264453 1.2088649 3.1579797 0.059628904 -3.068757 -0.521615 -9.348923 -2.1170323 2.2657049 -4.2806683 -4.835921 -2.7524037 -3.5684257 2.591579 -1.9064679 -0.3307659 2.7298257 0.8414799 0.7464814 -1.7830247 1.1785544 6.2491107 0.18283752 -1.894829 -2.2368848 -0.35967854 -4.811162 -3.6452456 -0.15027614 3.0743146 0.35363552 1.7006155 -2.617643 -1.2100995 -1.6895621 4.184616 3.404523 0.4235422 1.8395226 2.3323088 5.2894526 0.32826242 -8.8044405 -3.1048365 -1.238171 -3.128507 -2.441205 -0.9641981 3.020534 -0.038763486 -1.9776292 2.2118437 2.7638168 2.147793 1.0003302 0.34087217 2.5128145 2.202075 0.068790644 9.2663355 3.7142258 2.9502735 -3.614743 0.9113843 2.044097 1.362394 -3.5304468 0.2640034 0.080149055 4.0001473 -4.9632673 -2.253876 -3.0516434 3.4713674 -0.9811219 1.454215 -2.0209348 8.326483 -2.3160675 1.610597 -6.435963 -0.5182519 0.09483364 0.2711404 1.4540228	5-azacytidine is an N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-ribofuranosyl residue via an N-glycosidic linkage. An antineoplastic agent, it is used in the treatment of myeloid leukaemia. It has a role as an antineoplastic agent. It is a N-glycosyl-1,3,5-triazine and a nucleoside analogue. It derives from a beta-D-ribose.
6795	0.8787427 4.8435254 -1.4676569 -1.3794098 2.524222 -2.528391 -5.676784 1.3592188 -4.842876 2.2504535 3.365761 -1.9922341 -0.08208078 7.3825016 3.1119769 -2.905589 1.6694725 0.84321594 -2.9476342 3.3336544 -2.1510303 0.65454364 -2.610577 -1.998338 0.14121798 0.99413514 -2.9007554 3.6958668 -0.103612676 -3.754548 -1.8282065 -1.1546997 2.0737405 -0.28113675 0.16642632 1.3102994 2.4678574 1.0408834 -0.1269792 -1.091824 -2.6467268 2.1004107 3.0574007 -0.5164574 -1.499368 -0.62522304 5.4508996 -4.7823415 -1.35454 -3.2783313 4.886877 -2.1916487 1.8724613 1.0314255 -2.4617543 -0.25946015 -3.8536236 -3.0405452 -4.5996804 1.0218861 2.0245986 -0.35435963 -1.9011444 1.4213663 -0.86147165 3.0005636 -4.52765 -1.3781174 -3.1625094 1.1853161 -0.67468596 1.9574311 -1.585202 -1.9520342 -0.5875648 -0.73293376 -3.781943 4.0881596 2.0666547 4.4008737 3.1168327 -2.2762384 1.0072985 0.54105407 -3.794648 -0.6659441 0.9338118 -3.3129265 5.166284 -0.8351216 -1.4843652 -5.505033 0.67923486 -0.02287732 0.12293133 1.7754111 -2.421855 -0.15161717 -4.990974 -0.26284942 -2.1981678 -3.649969 -2.6419642 -0.56215787 1.2524898 1.6884382 0.9812954 -4.132389 1.0047206 2.6706064 0.21654297 -1.912565 -3.5381002 -2.5676086 5.1502576 -1.3584452 3.868409 -0.076635085 0.61220706 4.308915 2.2578897 -2.6583805 -2.4459307 0.6993531 5.8792076 -7.252001 4.0490685 2.1303477 1.9389313 1.0814121 3.2280233 0.17406121 -4.833676 0.67953473 5.901523 4.1451387 -0.802333 -4.8205605 -0.7005351 3.4187996 -1.7972498 2.8068893 3.1911411 1.894842 6.0317826 -2.1458356 -1.0723777 0.5083334 -1.9774774 1.3800074 6.6881933 -3.706136 -8.056873 0.08175286 -1.5921023 -0.47547525 0.44268602 -1.653774 2.1568923 -6.0604515 0.6201056 0.5440975 -3.004923 -0.6997191 2.7549102 -1.7975855 7.1137366 1.1746112 -0.7046503 -1.0985878 0.60755163 -2.3617218 4.4136147 0.750195 2.8402138 -1.0846909 1.4325614 -0.76447046 -4.3438463 0.22076878 4.7949 0.75945944 -4.3611436 -4.155784 2.8731866 -1.3760085 -6.442249 1.7780471 -2.3929358 -0.6027398 7.8634925 -1.0362563 -0.34369764 -1.0768014 -3.8486018 -2.4017878 2.5876088 -0.5665481 0.037343476 -0.22266412 2.9514852 -7.383035 1.2338187 1.8737447 2.20759 2.597592 1.5777602 -2.4039931 4.47897 1.5944234 -1.330373 5.0566807 1.4605384 1.5186629 3.606019 0.9180388 -1.0565976 1.136208 -0.554818 -2.0918117 3.9862864 -5.741807 -3.3614542 -3.6984568 -2.7326584 -1.0586077 2.7515435 -2.4065833 2.8114142 -2.2390203 1.6872557 3.7694912 3.7396398 -0.5620029 -1.252426 -1.8372923 -3.7603838 -0.28503153 -0.40049714 -0.86533844 -0.46056354 -6.8923216 -5.221232 0.48780626 -1.7420899 -1.3613648 4.0526133 0.7499527 -3.0655408 1.1050661 0.2956001 6.1350794 5.089698 -1.3184857 -0.62090284 0.58702475 2.55311 -2.2279985 -0.18978995 -5.677783 -2.279722 -1.1673838 -6.1830215 1.4602712 -3.9661686 -1.344919 -3.1600254 2.524611 0.13889277 3.0820856 1.5021257 -0.9114806 3.2371569 7.668588 4.263088 -2.3799407 2.7139518 4.4110413 -1.8920422 -1.7117188 -3.3589203 -4.938898 -4.460073 4.042365 1.288545 -1.4897563 3.7105145 -1.1789588 1.0684239 0.26310343 1.2406086 2.0786042 3.8873608 -0.9148698 3.4262736 -2.6016693 -0.42770314 0.78946805 2.1165829 2.4129415	Diquat is the organic cation formed formally by addition of an ethylene bridge between the nitrogen atoms of 2,2'-bipyridine. Most often available as the dibromide. It has a role as a herbicide and a defoliant. It derives from a hydride of a 2,2'-bipyridine.
101600097	4.5317545 9.942264 -1.005824 -3.19936 -2.1366143 -9.780493 -6.4343443 1.2197917 -5.9518194 8.352874 8.940418 -4.77566 0.851158 7.284134 3.228057 -1.9476517 7.147608 4.5415225 -13.981872 6.140284 -3.5011833 -5.700361 -4.3724294 -7.2744665 -7.894779 7.8301463 3.1802938 14.532588 -2.3259637 -5.7914343 -0.8237901 -6.199672 -2.1522455 7.623872 15.363683 4.593646 -0.4990603 8.8198 -2.0766797 1.5491598 -0.5288444 -4.428217 2.3013914 0.21127026 -9.328505 -1.9357537 -0.40050727 1.8088639 -1.5756936 5.1177025 6.716956 1.4073732 8.663335 4.0198517 4.128666 -3.2451391 -2.2210393 2.196672 -0.1806894 -5.0837526 3.33596 -8.943539 -1.7120565 12.635225 0.63583064 -4.297166 3.5768747 2.3961926 5.6137295 -11.384325 3.303506 2.172606 -4.5995584 2.10703 2.404348 2.0655475 -7.2597413 9.300838 2.273751 1.9947115 -5.1241083 -1.40565 3.7628012 9.741406 2.0909169 -2.9503543 -0.5275899 -1.9307886 9.340386 -7.731884 2.954196 2.974016 7.4460115 -2.6031563 -4.409399 0.921587 -1.7607557 -0.5953581 0.597582 -1.4392776 4.015803 -1.262308 -6.89793 -3.0601263 -0.68410623 6.818891 -3.084733 -0.608555 2.6333869 8.167978 -6.5090346 -0.9443665 -8.36634 -4.181254 2.0945518 0.17239931 -7.3110805 5.7557454 7.274523 7.9761505 10.843756 1.6367288 0.12692437 1.4362577 10.100792 -19.714733 11.13806 11.351303 -8.663992 9.304075 7.35161 -4.1663356 -5.5878825 3.0691805 10.366259 -3.8378437 4.130798 3.4153354 10.641301 5.3943253 -0.5549968 -0.6712798 4.7945275 7.427447 8.520909 -9.814987 -3.8839836 9.753599 -9.039535 -0.8161907 0.38053936 -1.8494352 -10.842587 1.765852 -1.2488824 1.6479647 2.4522285 10.144802 13.644366 -4.464645 -14.026823 4.7938666 -1.5570056 -5.852342 3.949266 -0.16998382 7.1913657 9.951682 -6.103025 3.8899393 -0.76619595 7.812894 -0.6017418 2.4423246 -1.2452255 1.4640571 11.704065 5.7402153 -4.1533465 -1.1233666 0.4298383 2.8000345 -8.8138895 -0.5525132 7.0806937 2.6999006 -4.8568406 -4.4595504 5.70813 6.5509853 5.694243 8.862547 0.985064 -2.9185066 2.2433922 8.211011 7.983049 3.7407243 6.7842526 2.8784597 1.3971742 1.7655473 2.729585 2.3754854 6.6514406 -3.6641107 0.8227039 -7.8618402 2.2793226 -3.2711143 0.4096401 1.457653 3.443935 -11.544085 3.0276365 -0.65315515 0.9462905 -6.960063 4.2358966 -4.9838643 -0.5830304 4.535659 -3.466922 5.257361 -12.711694 0.69334316 -10.65169 0.6252361 -4.211551 5.9200916 6.6658406 -0.55170065 1.9057835 -2.8432484 3.0392945 -0.32349408 10.911649 -1.9961405 -9.722145 -9.037166 -2.1854484 -3.359721 -1.7283666 -3.135436 1.4342096 2.7252693 -2.067551 -2.1742675 -5.079729 4.2033195 11.033651 3.3601625 -2.728922 3.2199697 6.1983314 -2.3220658 10.707353 -3.2597525 -11.156496 -4.080068 2.3323996 -4.899924 -3.2539952 -3.1645198 0.86982083 0.5537211 7.920151 -4.8732243 8.316558 -3.2033043 -6.904099 -0.26890028 1.1113623 1.1676323 3.4248052 11.704 -0.16069865 -0.38504633 3.164555 -5.5703487 -7.2489376 4.893064 -1.5510458 2.2593303 5.7567835 2.3697793 -5.425339 -4.0147705 9.431687 4.9845767 3.416413 -0.54412246 9.321579 -2.521427 2.4292233 -4.7522073 2.7611241 0.02938649 3.8089924 3.0002453	Prostaglandin G3 is a member of the class of prostaglandins G that is 9,11-epidioxyprosta-5,13,17-trienoic acid carrying an additional hydroperoxy substituent at the 15S-position. It is a prostaglandins G, a peroxol and an olefinic compound. It is a conjugate acid of a prostaglandin G3(1-).
45479490	1.8006049 0.6825178 2.4324331 -1.4339113 -5.586312 -4.060294 1.8268521 2.5959828 -0.7161685 4.8972354 2.5559578 -1.0642562 1.213862 -2.887315 -0.8965093 -2.9413505 2.0440776 -1.1204987 -2.868743 1.9301511 -5.7180448 -3.731081 -2.100238 -5.0062513 -3.2591248 1.868721 1.6407747 3.879404 -2.0295537 -4.0797496 -4.4631057 -2.8673744 1.7269266 3.6903772 1.6364734 1.9742749 1.3169894 3.0815246 0.84668505 7.2222414 -3.3813567 -1.934634 1.5997466 -0.11705515 -2.2659745 2.5501235 2.9088378 -1.7918501 -4.172904 -1.2347546 5.0597053 0.57904494 3.2275736 3.1824732 3.7014637 2.9933014 1.517735 -1.3102815 -1.2023942 -0.5185456 2.4089258 -3.0402966 0.22949246 1.5084008 -0.7480633 1.2958484 2.4002833 0.61937124 1.7280434 -1.2394636 1.6776065 2.552884 -4.4484982 -0.66763765 -2.793186 -1.2959661 -1.5175374 -0.9110288 0.77124125 0.5210991 -1.4009125 -3.6862996 -0.591098 0.5214357 1.6774669 -1.9063944 -0.15367067 5.224412 0.3070683 1.6846105 -1.0534705 0.7699078 -0.5773645 1.5298215 -2.7146757 1.6539335 2.7220502 -1.2595743 -1.042584 0.3014478 2.979968 0.028081745 -1.1448412 -1.6723689 -3.1052585 -1.4464183 -0.9461306 0.7336823 1.6833354 3.452487 -1.6748798 -0.13643613 -2.6552262 -0.5385009 0.6463834 1.637084 0.41055608 -1.4189723 1.8121241 0.83390963 2.7143817 -2.107088 -2.9504151 -2.6226146 -1.5733029 -2.1490922 2.60001 3.7949755 0.46151194 2.3340714 2.914376 -1.8713698 -3.8421662 1.4841843 2.382414 1.6396627 2.5583375 -0.42091355 6.484958 -0.7662159 -1.4286121 0.6358613 0.631793 4.4499817 4.9436393 -5.24577 -1.3905237 3.8737874 0.8921139 0.7660255 0.59346503 -1.7509161 -3.225071 -0.9018173 -0.3860001 2.0025454 2.8438423 1.6531907 2.3110116 0.9619868 -3.9739408 1.7836325 -1.9015357 -2.0011978 -0.8460697 -5.0393586 5.3748393 3.5795941 -3.8166387 1.7169306 0.71345276 1.7283882 1.8259097 1.8547678 1.9420792 -1.8819381 4.8726373 3.9289296 0.2971032 -2.092991 3.8507557 -1.0501897 -2.6663556 0.7206426 -0.12776986 -0.22639346 -3.7020445 2.9480884 1.1580461 2.1196628 5.0778913 4.722663 1.5689113 0.19120052 -2.0065274 3.064035 3.7464035 0.28756258 0.069853716 -1.1969494 -4.9949737 -1.7678698 3.3221936 4.7015977 -1.5794468 -1.5085659 2.1098385 0.51047367 2.1349618 2.7484665 0.30313087 1.0639247 0.88682723 0.23137176 3.8973572 -0.9636416 -4.9490676 -0.7271564 3.290392 2.373467 1.717163 -0.82552546 -2.5937622 2.7230074 -6.144341 -2.4509578 0.8958201 1.5932881 -1.3221278 -0.8223816 2.1724727 3.737479 -1.5505538 0.15164262 1.2606384 0.38005376 2.7348657 -1.0271621 -0.34195644 0.101800665 3.270367 -0.9086213 -2.5376208 -0.35930344 1.7614295 -1.7246281 1.2069601 1.8986385 -3.5056655 -0.5964901 4.4194717 2.5144985 0.9671768 2.4528282 -1.9814099 0.52167624 2.2713022 -2.665073 0.14665508 -1.0846148 1.7570583 -1.0866463 0.53878397 -0.9382132 0.029540457 -0.366723 0.74774206 -1.0531543 3.9262605 -1.21955 -1.2006085 2.360571 5.0227413 4.7589483 4.0625596 -0.70994335 0.91852725 -0.99055517 -3.7352138 -1.6733634 -2.611242 -0.8662895 -4.47936 -2.4627256 3.7597878 -2.608558 0.15316218 -1.2134541 1.5391784 1.4913232 8.26018 -0.12254039 3.1333413 -3.165623 -0.09495595 -3.698808 -0.5536266 3.3295422 6.084232 0.71169496	2-phosphinomethylmalate(3-) is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino group of phosphinomethylmalic acid. It is a conjugate base of a 2-phosphinomethylmalic acid.
145326	-0.07916778 0.19553073 -0.414292 0.47372675 -2.7853923 0.9936563 1.8830714 0.34081247 -0.2001074 0.32389218 1.3193517 0.010429226 1.037662 -0.74219763 0.7731817 -1.3345263 -0.67894 -0.8007481 -1.2752031 0.86061144 -1.7024448 -0.43373507 -0.578563 -0.12204136 -1.6330324 0.011576757 -0.8069822 0.11486839 0.36559376 -1.9847186 -1.4800502 -0.5591689 0.8339447 0.8342707 0.97677755 -0.19942524 0.3408395 -0.7136938 1.6792705 0.63637745 -0.9574059 -0.69052273 0.374082 -0.3292979 -0.27901834 0.82955706 1.544495 -0.92300844 -1.528581 -1.0366048 1.7616677 -0.22232917 0.40219778 0.7487945 1.0672908 1.0614042 -0.45015717 -1.0369902 -0.17460394 0.3894636 0.25268805 0.4743925 -0.32623398 -0.090682566 -1.1040066 1.2773782 0.8926349 0.04065831 0.115954004 -0.72575134 -0.16752568 0.810319 -0.9899336 -0.5061962 -0.77061033 0.10893494 -0.8936617 0.4044333 0.08054357 0.5086292 -0.6533146 -0.8113601 -0.109201945 0.7302609 -0.14000638 -0.7667045 -0.2634964 -0.22536236 0.81719506 -0.037265345 0.04854628 -1.0864856 -0.22659579 -0.33807206 -0.320315 0.59930164 1.8189884 -1.0093498 -0.51192987 -0.2038551 0.84099424 -0.5961084 -0.28294522 -0.30161005 0.05765766 -0.6843961 0.31771404 0.13579024 -0.36343396 0.7140007 -0.5086405 0.6088749 0.28884393 0.10182609 -0.6597953 1.5552185 -0.23691347 -1.2210939 0.4552525 0.16513479 -0.47828624 -0.82707334 -0.9960893 0.051790938 -0.9787568 -0.5915488 0.24543223 1.0711033 0.3057708 -0.21531653 0.7863096 -0.96068966 -1.1047211 -0.3525613 0.31119198 -0.20086315 1.2125026 -1.1143029 0.6493348 -0.242028 0.40682954 1.3494749 0.20948036 0.8196688 1.7394542 -0.059610453 -1.4427685 1.2995319 1.1824702 -0.50782096 0.71686846 -0.39752594 -0.78134376 -0.14448592 -0.39404297 0.55497545 0.7919353 -0.15788965 -1.0685949 -0.29799145 0.34767675 0.28821075 -0.5168168 1.2860438 -0.046076223 -2.5805314 1.8265247 1.0117673 -1.1360458 1.0661579 -0.015051693 -0.5768644 -0.085950196 0.41296843 1.1129756 -0.17074975 0.3643907 0.08729818 1.0020686 -0.28882957 -0.022717096 0.10701485 -0.62710327 -0.08270482 -1.0871952 0.7319086 -1.5595611 1.0830985 0.41393062 0.13605838 0.90690506 1.685312 0.56919223 -0.05405946 0.32892445 0.23657998 1.3144137 -0.056198824 0.651866 -0.017635621 0.08145836 -0.52432805 1.4671788 1.3635741 0.038202614 -0.24795818 -0.20655459 -0.6551267 -0.09171748 0.81245023 -0.33193427 0.9278589 0.6890643 0.24552636 2.1131718 -0.5155986 -0.77074313 1.3388603 0.4784702 2.167353 1.8139515 -1.891172 0.23391373 0.48910946 -1.5766482 -0.4347642 0.038535453 -1.0805069 0.17440094 0.12480609 0.9350573 1.6096016 0.5768474 1.0780089 0.3202809 -0.53733253 -0.78855836 0.9910094 0.6288456 0.21764505 0.7752566 -2.3905678 -1.5938106 0.6121681 -0.5866964 -0.19755109 1.0432454 0.2619903 -1.8261886 -0.600247 0.19836505 -0.18681806 2.1190443 1.1698684 0.021617785 0.66863346 -0.38429153 -0.46582636 0.2498769 -0.442948 -0.069033146 0.75837296 -0.55383193 0.5511178 -0.15171658 -0.8585174 -0.18433955 -0.48496673 1.6283662 0.038300175 -0.47128746 0.6379848 0.71008366 1.1562822 0.9515219 -1.0236955 1.418602 0.82097125 0.015311956 -0.78751206 0.52746546 -1.0247037 -1.2891464 0.6025307 2.189487 -1.1217445 -1.2031538 0.65366185 -0.11022287 1.0586245 1.5456625 -0.63958794 0.6783904 -0.9251234 1.1340284 0.32485378 0.07703163 0.52367365 0.4292919 -1.1860509	Sodium metaborate is an inorganic sodium salt having metaborate as the counterion. It is an inorganic sodium salt and a member of borate salts.
5316733	-0.91894114 5.4312506 -2.9636145 -1.2927183 0.00024517253 -7.5002995 -5.22467 0.42256594 -1.4131417 1.7251507 6.806028 -5.423052 0.05552741 10.270577 5.031235 0.031225039 5.4028177 0.8702723 -9.848211 5.4885387 -2.2103963 -4.6927857 -0.4015446 -3.8410366 -0.15662327 -0.47894615 -0.19323918 8.875666 -0.9456618 -1.9072735 0.32795835 -1.6181529 4.077535 4.2243524 1.396906 2.9828153 1.8574289 1.33098 -0.78707165 -3.0917172 -1.8505656 3.548459 1.0265465 -5.5253377 1.2040943 -5.4039435 7.2494955 -5.455656 1.5649323 4.4211636 5.758323 -0.9035042 3.7440414 3.1120229 -1.9059582 2.6439888 -5.5408883 -3.3777244 -4.4661264 -1.4487457 -1.146185 -1.1877748 -3.3288722 3.4895642 -0.43478352 -1.9250944 0.988023 2.9657173 -1.1383362 3.7564154 1.7649626 0.43756542 -0.46785313 0.7839426 -0.040753484 -3.7292278 -6.688921 9.64911 6.6502247 6.600484 0.98416215 -4.2323904 0.35251164 -0.18450326 -0.5686178 -2.2349055 -1.0761797 -5.9228406 9.303574 -2.8618147 -1.2510638 -5.6128592 -0.4659561 0.9429128 0.90267724 2.940296 0.83039206 0.94879186 -3.9943786 -0.9768013 -0.028001841 -8.333618 -7.101443 -2.5634162 5.032164 3.0732565 -1.0682977 -5.1603537 2.043608 -0.80619615 -3.1600177 -3.1880333 -3.3540869 -1.5464981 7.2924633 -4.40358 1.4583372 -1.6755725 1.8942181 5.639156 3.567637 0.47415084 -4.5096517 -1.4883666 8.991806 -7.6976686 5.5923624 3.5710158 -4.087717 2.782875 3.110291 1.1863904 -8.205582 1.5166469 9.818971 5.067574 -0.825008 -2.9803464 1.2821403 7.74111 -2.8500369 -1.20872 -1.4527203 5.0617843 8.579126 -5.489367 -2.1489081 0.5238364 -6.510117 1.6821643 8.122511 -3.7850642 -13.816878 3.2691371 -2.6016176 1.0552182 5.5119033 -0.26851523 -0.55452144 -8.434594 -3.804626 1.2556862 -2.1417942 -3.0602288 5.9070735 -2.7646742 11.145964 5.336442 -3.4578145 -6.0065875 -1.169668 1.1218058 5.9458427 -1.9201483 1.3672748 -2.4645915 3.0505738 1.412364 -4.0092397 3.5369287 4.2971315 -0.75779086 -8.343929 -3.3986495 3.4575155 -1.9533553 -5.4227533 2.363411 -0.27414733 0.9028185 2.635034 -1.4656591 1.350488 -0.70831096 -6.1704164 -0.8999298 4.9960823 -2.5586743 -0.8642482 -0.10271267 2.6496208 -8.57559 2.8094816 4.4176345 1.5749258 0.1375612 -1.099045 -2.2157564 4.709577 1.9865516 -0.9794974 5.561795 0.12399666 -2.4094656 3.5611238 1.2493438 -0.4645579 3.0564618 -1.0283812 -2.9881654 4.0222983 -8.515974 -4.1282573 -0.76400274 -5.679846 -2.5606196 5.6218495 -2.3332224 1.2963883 -3.1401565 4.8055825 7.2784905 3.597718 -0.85607773 -3.1657941 -0.5226267 -3.4046497 -0.01427491 -0.18579586 -4.2862973 -0.83891225 -6.5346603 -6.062238 -0.42296964 1.2670252 -1.9893476 2.4768574 -0.43572298 -1.9270673 0.23929362 1.1430899 7.2123046 3.205926 0.12041216 -3.2144542 -0.35206658 3.5896266 -6.095661 0.3339141 -3.9968479 -2.3295865 -4.7720647 -5.1858983 2.5708532 -6.75724 -0.3488349 -0.80614465 0.90481627 0.8593558 4.6362805 3.7993028 -3.11728 1.3185316 9.065284 8.377529 -2.1709943 4.805731 4.772744 1.5734544 -0.97747934 -11.29959 -6.463583 -6.756614 7.409717 5.654315 -5.688665 2.6679714 -0.7809827 7.823481 0.87165964 0.1185457 0.40653744 8.030251 -1.2234131 1.7336153 -5.609017 2.6615918 -2.4941719 1.6151823 5.949567	Dihydrooroxylin A is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 6. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It is a dihydroxyflavanone and a monomethoxyflavanone.
16755645	0.53786564 1.4499779 -0.39457372 -2.1401026 0.74284345 -3.6531856 -0.93933815 2.6918385 -1.4304217 1.0745811 1.1420747 -3.7908425 -0.7778667 -1.5152415 -2.8905869 -1.4732517 -2.0739145 -0.15542981 -3.6176498 0.925032 -3.4797935 -3.0488334 -2.6104496 -3.3163002 -0.47112763 2.3276296 -0.023102608 0.80570006 -1.279665 -2.8846898 -0.12740093 -2.0129302 0.86474633 1.8787729 1.9660558 0.9224228 -1.9477749 2.5808542 0.05885057 3.832327 -1.1748924 -1.7401643 -0.65098906 0.093264975 -3.5301018 1.0321795 -1.2966981 1.5290904 -1.542362 1.8034437 1.6347842 0.34452778 0.5408757 1.6082804 1.1803806 -0.78349346 2.0831828 -1.0413902 -0.6750486 -1.7984018 -1.2684312 -1.3192948 3.108994 2.488751 -1.1134785 1.8658725 1.2835201 1.0202961 -0.40512764 0.6591444 0.9810996 1.9185228 -3.0776484 -0.21016513 -2.5150785 -0.2530752 -0.99874353 0.8118988 0.19731557 2.5594351 -3.2269814 -1.8732823 -0.7819436 1.9497272 1.5456293 -1.2895567 0.737901 2.6886306 2.154168 0.2761619 -0.94787014 1.2338135 -1.3085146 0.7540263 -1.8573644 0.5502452 0.23326553 -0.894386 -0.41378456 1.7862531 1.9893968 1.5937842 -1.1473495 -1.1638612 -1.3603208 -0.85427094 0.8977204 -0.25379175 0.21585248 1.4289756 -1.6448722 -0.71388113 -2.5384607 0.17597264 1.8598344 -1.2478786 1.8248662 0.26428908 2.1780984 2.2800193 2.1607068 -0.018858485 -3.7254677 -0.1794408 -0.28046176 -2.38721 3.0104997 3.7927825 0.086921446 0.1405051 4.3888645 -0.8140267 -1.0975215 2.072456 2.533332 -0.09944026 -0.002843216 0.35542583 5.094662 -0.55708 -0.5235497 0.095839076 1.0044556 2.8620043 3.9010966 -3.504156 -1.7980479 3.9428763 -2.509321 0.9506365 1.5240911 0.7328931 -1.9429355 0.09601465 -0.839005 1.5600616 4.159587 2.163492 2.2526464 -0.1800397 -2.7852607 0.48510683 -1.5401008 -2.9497495 1.1942314 -3.1346598 3.661826 1.6934404 -1.1633158 1.0138978 0.095066845 1.9002626 0.46207574 -0.5350366 0.3403148 -1.4845414 4.7235303 2.0309777 -3.1668344 -5.4867496 2.5531664 -0.3564271 -2.25841 -0.7728034 2.9123662 1.465375 -0.7002981 -0.45025852 2.1007335 2.1265697 3.41784 3.84181 0.09079053 -1.466542 -2.6697829 1.5248197 -0.20001976 2.015726 0.83801985 -1.3776757 -3.3905594 -1.4608566 1.4388629 1.3623052 0.7222115 -1.103474 1.0426775 0.6712435 1.2372038 1.1665037 -0.6949243 0.17143232 -0.12600306 -0.71485037 0.737484 0.6991386 -2.3989134 -0.89212555 1.2433805 0.20641072 -0.47523433 0.83782846 -1.4971849 1.8344735 -5.655245 -0.86143315 -2.1659796 -0.6754767 -2.8531895 1.8129447 -0.585792 2.3638146 -2.6420655 -1.2638205 1.1526811 0.9401766 3.373131 -0.6523335 0.526888 -0.031097844 1.0332677 -0.10179079 0.05935885 0.27253333 1.5197592 -1.3613696 -0.08539621 0.25141782 -0.9788512 1.0631249 2.7050383 0.96491313 -0.8703774 1.8704666 -0.8694421 0.20944993 2.4593267 -4.378133 0.68367076 -0.34336144 0.7691987 -2.158666 0.36916468 -0.4507506 2.4055893 0.36408776 2.0098104 0.5877582 2.907721 -0.9235492 -2.1809306 0.8561695 2.411196 1.5214384 2.7256148 0.7468063 0.6522269 -1.078312 -0.79558223 -0.9081535 -1.7356045 -2.3773148 -1.2595004 -0.94532865 3.6008823 -1.4901118 0.8344546 0.5501842 1.3750702 -0.4335113 4.9252033 0.084241316 2.3732433 -1.4385015 -0.18939453 -3.657379 0.4194446 0.81460255 1.5866104 1.790455	L-ornithinate is an L-alpha-amino acid anion that is the conjugate base of L-ornithine. It has a role as a human metabolite. It is an ornithinate and a L-alpha-amino acid anion. It is a conjugate base of a L-ornithine.
440272	-1.3751938 5.662788 1.4709271 -0.36866033 0.31709936 -11.790089 2.0816574 1.4266741 5.899971 3.5366895 1.5370346 -3.405204 -4.608974 3.2271206 2.0186703 -1.1305339 3.1916218 -4.299975 -12.915833 7.4549036 -4.4256697 -9.557621 -7.974969 -2.735797 -5.3210425 0.6956819 1.7757933 3.755393 0.33106336 -3.6401424 0.9200786 -0.45795506 2.1649122 5.2721624 9.126023 1.7244678 -1.4143276 5.581217 1.2835256 -0.47991437 -5.817916 3.4721775 -1.5356319 -0.6775056 -4.1283784 0.60317075 0.92157215 3.0054724 -0.97681826 9.604461 5.772178 -1.7671156 5.4800215 2.0991774 8.942378 -0.89303505 -1.490497 4.7440395 -2.9928813 -3.1498935 3.1710837 -4.3740106 3.2848885 4.7629385 -3.7553937 1.5212781 2.33734 1.4988215 0.82921004 -2.781436 0.7806862 3.689354 -8.578505 2.5031965 0.134076 -2.3746884 -10.090494 5.6314883 -0.1725221 1.4169035 -4.96993 -4.671407 -3.5267222 1.3743368 2.033016 -1.8214562 6.38661 1.4504842 5.5630956 -1.8635544 -1.4273217 0.0720341 0.948787 2.3996506 -2.1107342 -1.1421896 7.1509075 0.5746232 1.1342915 -1.8113599 6.483442 1.1643721 -8.375698 -1.561765 2.9434912 0.2992596 -1.2923499 0.71506315 2.300353 4.58203 -5.8739476 1.1368171 0.62671846 -0.43600672 7.839971 -4.9718533 -1.7478223 2.591676 5.0680504 4.4979 5.1874785 1.7937367 -8.863266 -0.9814463 3.8116977 -8.89881 9.794101 5.796439 -6.0576997 6.0012956 1.334074 4.1044483 -8.582089 9.730279 12.372044 1.101858 4.6684184 -1.8115246 11.283617 7.877767 -3.0060985 -0.17310502 1.0002284 3.707255 12.7881775 -6.7231255 -4.1691704 10.68643 -8.062999 1.8095224 5.757477 1.9042444 -8.124671 2.0531342 0.10745187 3.1261153 10.793364 6.8097095 11.682026 -3.478096 -9.68589 0.82101643 -7.495939 -1.0829791 3.0945935 -2.893755 15.34136 4.1379547 -7.2070785 -0.19948703 5.14428 7.310705 5.824299 -1.3463144 -1.9080386 -0.7473643 10.12642 7.5622654 -0.4009763 -0.8606837 -4.811783 0.43982324 -5.3909845 0.46577615 2.2999065 -1.1558039 1.9436218 -4.023219 1.5158541 -0.78021204 4.811104 4.0979204 2.903968 1.4287467 -0.48949152 4.58393 2.5498734 0.5214708 -0.8198677 0.5837954 -2.1208029 -2.0910285 4.7401924 7.378218 2.9804144 0.6720583 -0.2749511 0.9626715 1.5333747 5.7864337 1.8428181 -0.69328195 -3.5803268 -1.1715194 -1.8721544 4.1345406 -2.312676 1.5185626 4.7376957 -2.0681307 -2.5685585 -0.35115394 -1.4550176 5.8575263 -2.3048258 -5.395412 -4.976048 2.5077848 0.710215 2.2134142 -0.48728585 2.09328 -0.63802403 1.2111938 -1.6632038 0.26251122 5.490097 -1.4544086 -7.0781875 -3.5818512 -0.81625026 0.27544135 -0.61501473 -2.149965 5.4408226 0.382084 -0.5817887 -3.4567595 -0.6666611 -1.2784151 2.765038 1.8250839 -2.4695604 2.802271 2.5585732 4.3439555 0.06683041 -8.222003 -2.741706 1.9696624 -3.34381 -3.5183582 0.9999846 -0.7423579 1.8947575 -2.281023 4.579955 1.9930135 5.0353875 -2.6351352 0.33406246 1.4510134 2.3301103 -1.591143 8.25505 7.848033 -2.0089626 -5.688014 3.1126585 3.6022983 0.9095313 -1.6826093 0.2284792 -0.018876955 4.8363876 -6.2564025 -1.3714356 -1.943125 5.7169166 0.7626296 3.8523755 -5.357381 8.565762 -2.083608 1.5237818 -8.406134 -2.6357355 -0.06966288 5.5965095 3.5092099	2-acetamido-2-deoxy-D-glucopyranose 1-phosphate is a N-acetyl-D-glucosamine 1-phosphate that is 2-deoxy-D-glucopyranose 1-(dihydrogen phosphate) substituted by an acetamido group at position 2. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite.
10343868	5.4278274 6.7508173 -4.4753227 -4.0291257 -8.746475 -3.7389283 -5.162291 -0.083935186 0.3597531 10.18372 11.9103365 -10.705851 0.3719793 15.412794 2.9666348 -3.2246666 13.864674 -1.7766184 -11.894872 2.833839 -5.2676744 -12.371179 -8.271253 -1.1879607 -9.333083 1.8399394 0.7738988 20.869987 -2.6446958 -9.175215 0.5349189 1.5350466 -2.3771768 6.9182296 13.710046 3.5512652 -1.6097418 3.7430124 -6.710013 0.62252283 -2.1611915 1.5191829 12.8012 -7.9144993 -5.395594 -1.9413074 2.4816792 -1.8383323 -1.7263167 3.328512 7.584727 -4.5878744 5.1144223 3.382541 0.81739175 8.744176 -0.7223573 4.6834664 -0.6585492 -2.0535765 7.057861 -6.6327443 -4.806745 12.581819 -4.8886285 -0.8072271 5.7249556 6.4579997 3.0542514 -4.4242935 -3.2788124 1.6714906 -10.1406 -2.899107 5.1330223 -4.4339814 -1.6683209 12.822402 7.216981 6.913627 -3.958656 -2.2002733 -1.790813 10.348465 2.8927464 -5.498705 1.1973183 -6.961902 15.267225 -7.003862 3.5668032 -1.974919 -2.179332 1.4054923 -2.6530015 7.9900665 -0.2537455 4.488981 -6.2252946 -2.3957562 1.0005155 -13.618165 -8.508991 0.028963447 3.7556112 6.4913783 -7.9167447 -9.644696 -3.071208 9.243899 -10.923486 3.7809336 -2.776243 -3.645387 5.8135705 -5.0611916 -1.2299818 -2.123236 6.643508 13.280722 5.686814 3.9500024 -1.1524158 -2.0346963 10.42159 -15.349043 12.872634 5.3167295 -3.796812 10.347656 6.098723 -0.45677483 -11.5731325 0.90187347 11.162491 3.2416463 3.5025334 5.442004 13.569271 11.378188 -8.60832 -0.73488104 -0.6121046 8.392198 1.336935 -11.430191 -9.446831 4.090869 -5.561178 -3.2882493 -6.9911995 -5.6364765 -13.418691 4.743922 5.943998 -5.21464 4.128349 5.087079 8.720228 -6.031693 -4.8235216 6.3874345 -6.007005 -7.558676 -10.486043 -0.040666748 7.077444 4.546175 -6.9982185 -4.6039124 0.116278335 9.475485 -0.98405814 2.4673624 -5.0915313 -5.5330157 0.23775443 9.281869 -4.163562 0.005254373 -1.7690579 4.9813128 -10.207457 -1.5593116 6.408741 1.2121863 -8.879225 5.393864 2.7790332 2.8944252 7.5229473 9.079355 7.491533 -8.637285 4.470861 1.4888359 11.477502 -1.1506977 2.299554 3.4988685 2.3189347 0.14906457 6.8163815 10.017181 3.0838885 5.8631263 7.535628 -3.3999705 5.082534 4.131843 -0.4456456 0.97621894 -4.402688 -8.427477 4.8719845 -0.7773763 2.5492342 -3.5515294 1.4062659 3.3574736 5.186503 -4.291348 -7.153365 0.5056153 -3.8392954 -6.8855996 -1.1954514 1.4406761 -0.25700584 5.8078628 0.47724786 2.2516172 3.9040072 -6.7064376 3.9072793 1.9026502 3.9800682 -3.5423696 -1.7032522 -13.423096 -6.9638743 0.11846396 -6.5958605 1.2504517 -7.8381133 -0.5287169 -0.5511666 7.1926465 -4.2583113 -3.5485146 3.6551223 2.53995 -2.2849956 1.0245706 -1.7919339 6.186733 8.220889 -3.0190377 3.2257328 0.21841612 -7.7854433 -1.2427526 -8.440955 2.5156016 -6.351424 -1.7202066 4.656658 0.44484466 6.03977 -3.4909828 0.78725696 -3.934515 -3.014547 13.958511 6.007176 -0.5310229 0.09179054 4.8712926 -1.4998136 -9.016309 -17.892866 -1.107624 -3.5178902 2.069968 3.2429926 -6.215974 -11.766441 1.2834529 13.962756 6.745446 6.568832 0.31342655 14.42059 3.2181914 -6.816709 -13.742891 2.3191085 -1.8673438 1.5660233 6.999623	Lucialdehyde B is a tetracyclic triterpenoid that is lanosta-8,24-dien-26-al substituted by oxo groups at positions 3 and 7. Isolated from Ganoderma lucidum and Ganoderma pfeifferi, it exhibits antiviral and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent and an anti-HSV agent. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a 3-oxo-5alpha-steroid, a 7-oxo steroid and a steroid aldehyde. It derives from a hydride of a lanostane.
12072	2.4073896 1.6867309 -1.146469 -2.188281 -2.33179 -1.9938215 -2.3266988 -0.18562163 0.32361344 4.323144 0.45323247 -0.5744536 -0.9868699 4.7344494 0.18971555 1.4813421 4.7788706 -2.1221209 -3.8753674 2.5926862 -2.3775952 -4.5780983 -4.936586 -1.7890267 -3.5599508 -0.35739583 1.207826 6.0092545 0.78865093 -1.1014719 0.5819111 1.0321307 -0.8979736 1.217301 5.47857 -1.0270463 -0.8958967 2.9253957 -1.4278867 -0.66649455 -2.6957521 1.3449246 4.0129514 0.9062656 0.47543228 -1.415023 0.9338623 -0.94113314 -0.7707889 3.5355089 2.9490256 -2.7730517 2.5448046 -0.77245843 2.6705918 2.0702446 -0.6435288 3.3727174 -0.8631487 0.43464363 1.9369957 -1.1610745 -0.59542614 5.165202 -1.7518761 0.620296 0.4042211 0.8850195 1.7820013 -1.8134799 -0.50968367 3.2072172 -3.6486483 -0.040883213 0.9906772 -2.7322354 -4.0736036 3.3462489 1.8679594 1.1649921 -4.5201774 -1.0135639 0.16567107 2.8263474 2.1778424 -3.4644027 2.9224992 -2.4928167 5.0269628 -1.4576812 0.12327641 0.5133941 -0.36340243 2.1648781 -2.205058 0.6450309 0.26471192 -0.8698601 -0.42704955 -1.8251914 3.1744015 -3.1733327 -4.534756 -1.0274922 2.9873579 1.5808935 -4.196649 -2.2488112 -1.6280019 3.5396385 -2.3687184 -0.32180637 1.5606129 1.0007792 2.6002705 -4.599108 0.2107918 1.1526142 3.3960676 2.2819395 0.2739851 0.86364484 -1.0679039 -1.0772367 1.9889512 -5.4062586 4.369681 1.2530597 -3.116216 2.7057128 1.5832384 1.3517832 -6.8413963 3.5867267 5.4130173 0.62416106 2.0421317 1.356761 4.656863 3.8594909 -2.8189201 -0.17730999 -0.490213 2.3669593 1.2908536 -2.7548103 -1.798295 3.6434815 -4.2335577 1.4835058 -1.4828635 0.86638963 -3.1133196 1.674751 2.432475 -1.750217 3.5284915 3.2519884 3.5740724 -2.2518218 -4.925668 0.6303884 -2.4420235 -1.8223375 -4.0983696 -1.3168279 3.699242 2.4842656 -2.627637 -0.33099487 -0.3227064 1.5828446 0.8825886 1.2064577 -1.336932 -1.3733876 1.6260738 4.025636 -0.24942948 1.3564813 0.3317998 1.8353564 -1.9213251 0.0031230152 1.9939036 -1.8957653 -2.0612702 -1.40381 0.80270255 0.7111902 3.390113 3.0965526 1.9612284 -1.7920864 0.51979274 1.3473809 2.0252037 0.48446998 1.5123531 2.6964786 1.2674837 -0.099457115 2.4319618 3.046658 1.0182319 0.744344 0.614216 -0.40160665 0.33987892 2.9230444 1.2048829 0.4202695 -2.1337671 -1.3393211 0.4852949 2.240236 0.43367246 -2.3879158 -0.24363935 -0.5344575 1.1376973 0.71816707 -0.88476753 1.4692369 -1.4126073 -1.4651628 -2.528729 1.2183502 -0.6708162 1.3266484 -0.09931786 -1.1810988 2.3772733 -1.1479146 0.99299216 1.9123309 1.1406382 0.1426474 -0.8311624 -3.0512545 -1.4683187 -0.14309973 -0.6454181 0.13596395 -1.3419942 -0.17552578 -0.31475678 1.1821653 -0.5895865 -2.5687456 1.5233436 1.0158806 -0.5970906 1.9150964 1.320656 2.4252071 2.482421 -3.2004461 0.116862446 1.1037742 -3.6057756 -0.20666818 -2.4896808 -1.7853692 -3.4233623 -0.26343077 0.90464115 -0.4593733 2.8605397 0.20883557 -2.5966492 -0.33378872 -0.48488486 0.38720986 2.4240332 -1.9545972 -1.2146598 -1.5434178 -0.9516076 -1.6548977 -4.327105 -1.3413069 -0.22824207 0.42432976 -1.1524434 -5.2629743 -3.850207 -1.8823308 3.4324622 1.3668641 0.19692218 -2.3178277 5.48814 0.5358047 -1.8133239 -6.006527 0.7832262 -0.8186812 0.30154014 2.8119097	Dihydrocarveol is a p-menthane monoterpenoid that is the dihydro derivative of carveol. It has a role as an acaricide, a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and a secondary alcohol. It derives from a carveol.
118797940	-4.8343506 7.933761 -3.5540607 -0.8759326 2.8279433 -7.0085106 -15.767918 1.900108 -4.953654 7.996972 10.200131 -7.111973 -2.3360462 15.28218 -0.16653691 0.5837484 12.067377 -2.4269962 -16.77308 8.320795 -16.168661 -1.4325817 2.872642 -9.656568 -5.5154195 0.6121783 1.9452971 10.76127 0.22527008 -3.5567408 -4.3397074 1.5003937 7.755187 9.811966 -2.341966 3.2785156 14.6048765 3.6484678 -3.8730721 -1.1974096 -7.8697853 0.861708 2.4684043 -5.756625 -8.676433 -6.743679 11.259929 -7.4487767 1.4943471 1.1511725 8.400022 5.6066427 9.883058 -0.93008775 -2.9043083 4.654881 -2.9330938 -9.624509 -8.19226 -3.8537216 3.613702 0.3254754 0.9011512 2.800517 0.1168623 1.119612 3.4419374 2.1593575 5.584863 2.9056566 -4.550001 8.33069 -1.19754 2.1149533 -4.4824414 -4.8565764 -3.3383646 7.438321 14.776827 3.9023309 9.487505 -3.8822336 1.4712114 -1.2696643 3.5651944 -5.3040686 4.4290957 -0.09655377 16.042309 -1.4898114 -10.0566845 -13.258167 2.098237 0.95969737 -1.0940313 2.4107265 5.345604 0.9367703 -7.9442387 3.5319057 1.2898262 -4.2639437 -1.5835434 -2.5353365 -0.72509414 6.5096035 1.1598105 -0.71539724 2.7656698 6.273435 -7.96571 -3.2693408 -2.6304448 -5.3536525 3.2086778 -8.272891 -3.407909 2.3859248 2.7908952 6.7193403 8.219574 -7.4781837 -10.995128 -4.6053524 6.8740015 -12.620698 13.938855 11.979335 1.8642988 7.8504567 9.058843 -4.115626 -17.106241 7.979663 14.359691 9.471202 -1.0708413 -7.8605094 3.3186398 8.334562 -3.2933342 3.2799747 6.396712 12.870474 15.832922 -18.288567 -5.940874 7.7945127 -13.93934 4.734203 8.772983 -10.418986 -13.242403 6.325089 -4.9943924 -2.9852772 8.808877 6.053496 3.283194 -9.686362 -1.6016648 -0.5721094 -6.893095 -3.9484012 0.1982487 -6.5907264 18.147535 1.6630265 -7.0067377 -6.507936 -4.5516977 -1.4040186 15.997866 -1.5716405 11.514178 -12.098949 10.886939 1.48086 -6.510303 3.705113 14.742017 1.7532817 -6.5698576 -5.630681 13.519277 -0.65267813 -12.89453 4.3039894 2.5577097 4.4141726 20.081137 2.1967866 0.13681224 -9.421905 -4.348984 -3.454668 3.828815 -2.8814461 -4.698767 5.015161 5.693103 -7.262509 2.9489083 4.69379 -2.0500524 5.5625157 -4.638299 -5.043511 11.021989 6.955967 -2.7589953 9.280582 2.7415643 5.301734 9.9134 5.611031 -5.7716246 7.6228228 -8.724267 -4.5290055 8.714622 -13.719278 -12.597012 -9.841553 -11.485791 -3.2167659 5.2489176 -2.3088884 3.2408807 -4.4108787 6.2123604 19.773314 4.8102245 -4.7935615 -2.6886158 5.7104354 -3.025504 6.0871687 3.9399142 -2.1526058 1.761011 -6.6496263 -6.9123626 7.741072 1.1783701 -1.4348162 10.685439 5.8297367 -11.789348 0.60894734 6.5972924 15.330739 12.597071 -1.2258424 -13.767473 3.0459733 7.3494244 -12.859609 0.56982476 -8.11907 -4.3879704 -0.5325131 -7.40692 3.5590305 -11.469355 -5.0563517 -1.017427 -1.0857322 3.0043538 5.029217 5.5156364 -3.6114745 7.5003023 10.653129 23.396345 -7.4605107 3.585386 4.4660697 -2.8193467 -2.806808 -16.443926 -5.9256344 -13.969713 9.581404 8.5893135 -4.9709916 -1.3032312 -10.226549 4.4196076 3.6556058 6.6725216 5.575842 13.13909 -5.2750354 5.971919 -12.627376 1.5581311 7.968343 2.7901726 7.752838	Tarocin A1 is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-yl)propanoyl, methyl and 3,5-bis(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of (trifluoromethyl)benzenes, a carbamate ester, a dicarboximide, an oxazolidinone and a member of isoquinolines. It derives from an oxazolidin-2-one.
70697874	4.2237444 15.79208 -0.034584224 -7.3767757 -8.95226 -31.716557 -10.9150505 -1.6605209 14.919914 15.653913 12.258742 -15.4068985 -10.0438385 26.006605 10.858247 -0.09745674 19.25323 -11.0205345 -41.79842 22.168928 -14.484526 -27.360945 -20.861023 -9.941896 -23.05826 1.5508671 0.8484186 32.51925 -0.53574914 -13.349396 7.9209757 -3.4327917 2.1888528 19.097754 32.09589 1.0423697 -7.4589224 18.593208 -7.3147388 -0.18861109 -19.905779 11.632876 10.318642 -5.363957 -2.8228393 -10.452341 7.0603013 1.4504657 -4.2934456 31.27052 19.853626 -13.759673 18.276655 2.225432 19.349735 8.877806 -5.515105 14.750204 -10.042037 -2.696934 8.753936 -19.152744 -5.509193 27.166656 -11.502489 -6.233853 10.322521 8.12336 4.907529 -10.261248 -6.065796 10.66139 -18.412512 6.746167 4.5841827 -13.559329 -28.878992 28.75693 8.776599 15.473952 -15.848457 -11.620554 -5.203915 13.062612 8.04123 -14.860871 10.255645 -4.076983 30.983162 -11.924545 0.104935244 -5.3397293 -3.4969764 6.1661882 -5.6690183 3.2862794 8.82827 2.7501411 -5.695038 -8.108434 10.1420765 -15.745768 -25.236456 -4.1063185 17.823776 11.073637 -10.8537245 -17.510626 -4.4823217 16.834408 -17.68807 4.1883335 4.1455746 -1.6272278 29.057203 -15.599985 -3.3219273 8.401316 17.73394 17.084564 14.627636 7.4406686 -16.397636 -7.29012 18.65978 -41.417316 32.090923 18.83109 -20.345146 17.60107 7.3694086 4.7448597 -29.973589 21.195705 34.35378 11.416493 9.715704 0.05782777 26.797731 26.242073 -17.0625 -0.25146738 -0.39910424 9.108392 27.172663 -22.753744 -14.971141 22.45101 -20.926807 4.841789 7.9523926 0.8058928 -22.37898 7.428162 4.7131457 7.652587 28.205395 16.84515 30.091469 -13.001981 -32.509315 1.8469498 -15.994606 -7.975948 -3.4227116 -6.774778 44.2294 16.54888 -23.763933 -5.350717 11.489055 20.589678 9.916418 0.8591037 -5.0932174 -4.7354984 16.325874 26.011326 -12.85035 -3.554817 -9.973908 8.126264 -24.512798 -0.71014845 10.447969 -3.5476031 -3.241172 -5.2244716 5.9670496 4.961914 15.564911 13.754119 9.449928 -0.68935776 3.3072376 7.283204 13.635513 1.4698377 5.287286 6.92976 3.8873405 -2.3662841 14.997099 26.939285 13.060185 5.9516997 2.9731364 1.902107 5.28531 18.834843 1.8640476 -6.6421733 -16.207033 -14.06759 -1.7114013 14.256374 -0.18639101 -2.411678 5.424057 -5.066435 5.7834063 -10.3672905 -10.38948 11.019453 -9.814999 -17.269672 -10.459105 7.4313645 4.8997426 9.421971 5.5786004 8.951593 5.812852 -3.1817234 1.4053389 7.5524487 15.070536 0.88491845 -16.408373 -15.732452 -10.133179 -1.3609616 -3.9774916 1.6014935 5.0304885 -1.1341281 1.879653 -0.9203916 -7.7350297 -9.0954485 6.5490084 6.6919355 -7.426113 7.273977 3.3426027 14.951976 5.5355434 -21.954048 -2.520982 6.639079 -15.371343 -7.150786 -4.6987534 -0.5522965 -5.3470864 -9.093083 4.7455454 2.526835 15.220145 -2.6434093 1.4874053 -6.038334 -3.1692576 13.903114 31.56727 8.249731 -0.1855181 -6.8103523 4.65728 -0.33572268 -16.404203 -11.228238 -3.5775368 8.938357 14.368966 -20.11482 -15.342368 -8.176043 24.351423 6.8041706 10.522574 -6.262447 38.82839 -5.7148724 0.12259549 -32.44013 -1.9190857 -10.1316595 11.570297 14.045603	3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, an acetate ester, a benzoate ester, a cholestanoid, a steroid saponin and a 17-hydroxy steroid. It derives from a 3,4-dimethoxybenzoic acid.
9548782	1.8265017 2.9968941 0.975448 -0.061797693 -2.1287863 -2.4038389 -0.38094664 0.45918596 0.4422033 3.1657696 3.922997 -1.926273 0.09658071 1.5395131 1.5813785 -2.548624 -0.28659287 -0.89460063 -2.545658 1.7241008 -2.4392762 -1.6612306 -3.6490576 0.31697077 -2.7421365 1.3841302 -1.0851377 0.14979932 -0.5386348 -1.8848484 -1.7243199 -0.7289158 1.1175549 2.1752136 2.55547 0.6977862 -0.74746126 0.58183396 0.7649535 1.5512065 -2.4835122 -2.0314558 1.0933151 0.5720283 0.03721312 2.5628586 2.0178785 -1.5772551 -3.543414 -1.9045134 3.397757 -1.5890324 2.063791 2.0271826 2.2703528 2.2201595 -0.18890056 0.77838343 -1.3670204 -0.2174686 2.6470873 -2.2422812 -0.51939636 0.1259901 0.44944975 0.08130509 0.8736632 0.34011805 -1.6988499 -0.8323192 1.4163309 -0.8345318 -2.218004 -1.1925538 -0.7904538 -1.3496354 0.38369468 -0.30281058 0.6093645 0.5112273 -0.05923952 -2.3468652 -1.449085 0.91177064 -0.807404 -1.0577763 0.8959454 2.1387703 0.8131255 0.959479 0.049814142 -0.37771696 -0.61199 -0.9416431 -0.91476715 1.242882 2.7155545 -0.44314298 -0.48957992 0.6348752 2.459127 -0.5070304 -2.0149245 0.3420803 -0.26706922 -0.10744196 0.046523895 1.5549053 1.2448566 1.3458602 -1.9686075 1.1680588 1.4910439 -0.7426968 2.202919 1.4878414 -1.3519397 -3.2448275 1.586157 0.8358239 2.304953 -1.0307242 -2.826803 -0.16597694 -0.33184418 -0.57497275 0.8051997 0.6563209 0.30592656 1.1121453 -1.042754 -0.040152647 -0.78970426 -1.0657474 1.7194048 0.58173984 3.4083197 -0.0011382103 2.9400618 -0.79685146 -0.2692685 1.0808895 2.0131724 0.9548052 2.2492557 -0.85262775 -1.6430054 2.9157515 1.049808 -0.30870187 0.019049808 -0.7115447 -1.9655927 -1.0199182 0.48352218 1.1807337 1.508585 1.0764538 0.16694014 1.8390758 0.3568055 1.1333728 -1.7181622 1.1925842 0.9599816 -2.019291 3.4601898 0.66316926 -1.1162852 0.5216979 1.0504749 0.5328808 0.27494845 -0.68440413 0.6993273 -0.21519528 2.1520865 1.7623827 1.9263071 0.33418036 -1.5151683 0.96078324 -1.3902135 -1.7328675 -1.110809 -0.5537762 -1.5657753 0.801138 2.008392 0.006315645 2.040585 3.1264107 -0.0137919765 0.65864193 -1.5759159 1.7389795 1.9547371 -1.4108796 0.88453877 -0.5337945 -0.7996106 -0.08145015 2.3357117 2.7145855 0.24521725 -0.8419877 0.8094815 -0.013850385 2.0208726 1.5025988 -0.41948113 1.8251504 -0.11303283 0.5084775 1.619729 -1.0485232 -0.9169176 1.0052867 1.5128998 1.072031 1.1906796 -2.7397652 0.051272634 1.5243999 -1.3398086 -2.9973054 1.0307808 -1.7985924 0.611349 -0.39648345 -0.047504302 1.557334 0.94914585 0.9184479 1.5808883 -0.7636585 0.11335854 -0.7627538 0.6414883 -1.3034014 0.84658635 -1.4446267 -1.3852391 0.9391628 -0.08782968 -0.2387149 0.9686893 0.7857811 -0.7445679 0.27013224 0.82992053 1.0513431 1.0137978 2.6691208 0.9142585 0.14445016 -0.17919874 -0.9120056 0.111344665 -0.5715922 0.7883246 0.12129978 -0.9766865 0.44617906 0.07011971 -1.188337 1.1909549 0.7441762 2.7441657 0.17723176 0.37362847 1.9125494 0.90606654 1.9076234 2.2267408 0.44014853 2.7159534 0.5577562 -0.42048633 -0.39043203 1.1648574 -1.2984033 -2.0955637 -0.23341572 3.5115335 -1.828667 -1.6994259 0.6602652 0.4426292 1.8099107 3.8896737 -0.22534983 1.7025019 -1.7011338 0.5903942 -1.6021495 -1.2389715 1.801887 3.7245603 -1.1069232	Orthotellurate(3-) is an orthotellurate ion. It is a conjugate base of an orthotellurate(2-). It is a conjugate acid of an orthotellurate(4-).
40462364	2.4933941 7.1649175 -0.6844956 -3.9110405 -0.3182591 -2.4174333 -9.031257 1.9865879 -8.142862 2.7436485 5.9847407 -4.3066216 1.4271705 6.1880283 2.6456997 -1.3007224 3.670459 2.1803517 -5.0879145 3.7883277 -5.111457 2.6575205 -4.1194887 -6.7384415 -1.2146914 -0.681177 -1.0881793 9.308023 -2.1923084 -3.1901069 0.24108191 -0.79449284 0.5222653 2.0499806 2.4886796 1.2755636 3.5349708 1.8451906 -0.6450315 -2.23419 -5.008574 0.69142073 5.9437695 -3.4734964 -2.9111319 -3.3210664 7.137483 -3.8241525 -2.568918 2.2114017 8.168783 0.09965788 2.0412874 1.2070787 -2.8609853 -0.3879242 -1.1257173 -2.9338672 -5.872388 0.55192155 0.27533147 -2.2641785 -1.8512799 6.0426154 1.1394436 3.4334955 -2.7427816 -1.9940891 0.50553155 1.8502932 -2.2163882 3.586453 -2.0005372 -0.15102258 -0.2740574 -0.9903052 -2.6063092 9.913834 4.8525214 7.443002 0.34938514 -1.9587737 1.3627777 3.3251777 -1.605459 -4.5861626 3.1239853 -5.005747 12.751519 -2.6400282 0.3748017 -7.1575546 -0.701149 0.8792562 -0.33101076 4.9105535 -2.9679623 -0.7221051 -6.767787 0.64249414 -1.91997 -4.727141 -6.194052 -3.6389942 2.9903543 2.88509 -0.6821824 -5.2906117 0.35663557 2.6415718 -1.5910834 -4.86556 -4.264985 -0.47512242 6.9955783 -4.4662876 2.3464754 0.7551972 2.6045294 6.285673 0.2635716 0.7946144 -5.856993 -0.2020026 8.592318 -9.550671 5.2944965 5.5727534 3.3553226 2.2723918 6.3548117 0.62245244 -9.165501 3.7044716 6.081345 3.1962998 -1.3166734 -4.221928 0.87741363 3.7447753 -2.6899378 1.1974238 1.5206454 4.71371 8.125011 -6.7910457 -1.6589365 3.6822162 -4.5039487 3.769726 6.0644407 -4.4881625 -10.492831 1.5570123 -1.6511142 -0.76569307 1.9542638 0.62596494 3.1810338 -6.8741574 -1.7625595 -0.8339021 -6.178958 -4.253439 2.8465075 -3.0784736 9.805931 4.617997 -1.2146852 -2.5410101 -2.907583 -0.9125307 5.455484 -1.4156586 2.4448924 -3.326744 1.578139 0.55667466 -9.301095 -2.337757 7.273887 1.1700526 -5.306284 -0.6224348 5.306037 1.1531645 -4.022315 3.324407 -2.720435 2.6365488 6.638136 0.614367 1.1863444 -3.9859836 -5.6387563 -2.0900652 2.2441647 -0.0019507408 0.35821795 0.8620866 3.0042775 -7.5547566 2.754876 3.9883997 2.161665 1.8520175 0.64716023 -1.3020965 3.2381043 5.6363044 -1.5519259 4.141816 1.6033669 0.51496226 5.496953 0.40088648 -2.7490158 -0.2644861 0.26120478 -1.2805734 6.0942082 -8.449682 -5.426713 -4.7021947 -7.9661355 -0.76454824 4.776333 -2.64772 -0.0051191747 -0.3093925 -0.37221295 6.1521316 3.2534926 -0.9915826 0.16618246 1.2743405 -2.2571795 1.2190986 1.060812 -1.6997385 -0.41893423 -5.664334 -3.3617356 -0.33086914 -3.72702 -2.1428802 3.3644593 0.37519604 -5.825712 3.6247416 2.5200024 6.263603 7.347384 -1.8019547 -3.4903853 0.9002721 3.8231816 -7.1276503 -0.017816767 -7.047735 -3.709499 -0.014671439 -6.54816 2.1278422 -6.2884064 -3.0122566 -3.456268 -0.6933055 3.9250183 6.1700025 1.7341236 -2.6436174 0.07600805 7.8447294 12.106823 -5.623615 0.47006342 2.9430542 -1.642941 -3.2482288 -8.014558 -9.335579 -8.707447 6.1478987 5.4237847 -3.5867906 4.344484 -2.6799028 5.403845 0.3633447 2.941327 3.3005755 7.512689 -1.9940076 2.9397476 -4.505633 0.9517963 -1.33856 -1.5375472 4.856491	(R)-benproperine(1+) is an ammonium ion resulting from the protonation of the nitrogen of (R)-benproperine. It is a conjugate acid of a (R)-benproperine. It is an enantiomer of a (S)-benproperine(1+).
46926298	2.3343256 4.102687 -0.51645696 -6.040019 -2.8581185 -3.7606356 -2.4391608 4.67304 -1.5541656 6.6362696 7.3359385 -3.898593 3.558924 3.1550226 2.7727854 -5.882997 2.6841273 0.25939155 -9.59878 -3.3727415 -1.0163805 -5.3400383 -4.692209 -6.3988314 -4.7496552 -1.2384335 1.5571711 11.053614 -4.044629 -4.9195933 -2.0349581 -0.59454244 1.547716 1.3797972 8.120009 3.9941928 0.60786146 4.4042277 0.009356245 -0.65167534 2.2777777 -1.4311702 -0.595731 -6.505945 -5.930069 3.3030305 1.8993088 0.21043834 -1.574557 2.2315214 7.88466 -3.9127443 6.7476454 6.8364015 5.5072207 -2.8018467 -2.2629414 -3.1500752 -3.1725028 -5.4472466 4.4135127 -4.4168434 1.2356684 7.9374366 -2.523679 3.3201716 2.8033319 -3.0775254 6.4014378 -0.7161279 3.4408448 3.931116 -9.155841 1.5871733 -2.3061383 0.92410445 -6.70922 2.0568836 2.9763577 -3.7609744 -4.441972 -1.594481 -2.9584112 1.3337897 0.79531455 -0.11316382 3.0530393 -0.66748196 5.196176 -0.88511354 -1.6687241 2.1262844 6.6431174 0.31167564 -1.8216903 0.8020738 6.92456 -0.5026867 3.8918226 -1.2900174 4.1577177 0.12619677 -5.600955 -3.4081666 -5.028457 1.8849554 -0.55980515 -2.5565903 5.3725195 4.4775276 -4.3042026 0.45893133 -7.4342203 -1.1470647 0.5697133 -1.8947746 -3.2255201 0.9517349 4.639373 7.6796274 8.049979 0.5753078 2.613335 3.03095 1.8878596 -11.589135 7.672253 7.7046385 -0.653215 7.0734982 4.305607 -0.8375438 -7.932504 5.1953177 7.432728 -0.7247795 1.7941927 2.279376 13.856166 6.806395 -4.1233892 -0.36015752 -2.2355509 5.698071 5.84257 -16.695583 -0.8108101 4.8483124 -9.735076 2.096046 -2.6943185 0.5290835 -11.910825 2.93956 3.7817326 -0.39295962 5.1552944 9.944244 11.456793 -4.474977 -10.059433 3.538661 -3.347206 -6.739786 2.2474878 -2.0967648 2.2180543 6.7878265 -7.438009 1.935624 4.6534686 9.013789 -0.012844592 1.5824127 -4.6006746 -3.4479432 9.761508 7.0506577 -0.783553 -4.438237 -0.5927503 0.8966791 -6.268363 -1.6180124 5.098164 1.2641332 -2.5855775 0.028253183 0.7027031 1.1298245 0.7602428 10.606712 3.5167394 -2.2815976 -0.5861597 0.9585462 5.9682603 -0.16115837 -0.63807154 3.1239848 -2.9701176 -0.4460983 4.558601 5.644967 0.18242055 -0.30173522 2.0156443 -2.3119507 3.4176207 2.525518 -4.880929 1.7751627 -0.5174654 -6.191491 1.9587232 -1.5739003 2.9167733 0.26190984 7.7000837 -0.195793 -1.1135801 5.3863635 -5.385623 3.718801 -8.312063 2.3501112 -2.2418206 1.4286048 -0.8764144 1.2383419 0.14383149 3.4771628 -3.0241888 -4.118238 2.6574523 0.2616351 3.860631 -5.163428 -3.2311265 -5.9031134 0.3460513 3.2614653 0.48223385 -4.2606025 0.79371417 2.848116 -0.26451585 1.0308475 -1.400499 5.279138 1.9668579 -0.58415097 1.0720087 0.20588258 1.1791924 -1.7434354 2.8929677 -5.567242 -1.8104311 -2.0875342 -1.0449723 -6.686455 -2.2835233 -0.73419344 1.2504797 4.1963534 2.1056368 2.584788 3.4288125 -2.2074332 -2.9436123 -0.5657987 4.885202 1.2037357 2.2166638 5.6476235 0.2769853 -1.7635348 3.2402287 1.2334831 -5.788597 4.915334 -6.7655363 -1.7448108 4.6820283 -2.5625381 -0.030985747 -1.8647752 6.861727 4.799652 7.4619656 2.9301722 3.9887943 1.0276362 0.27438062 -4.360644 -0.82034886 4.2843866 2.7340064 2.8916113	(2E,6E)-farnesyl monophosphate(2-) is an organophosphate oxoanion that is the dianion obtained by removal of the two protons from the monophosphate group of (2E,6E)-farnesyl monophosphate. Major species at pH 7.3. It is a conjugate base of a (2E,6E)-farnesyl monophosphate.
52921605	-6.9722815 13.930705 5.7293935 -1.9411484 0.007835496 -43.542984 6.071086 -0.4314058 24.577953 8.86395 -1.5012217 -9.40406 -18.154963 7.4670897 8.933697 -5.094906 10.195032 -18.256147 -46.323956 23.189346 -12.635236 -33.289013 -22.748598 -12.482442 -17.21026 5.033854 7.29146 12.367604 2.2799318 -13.631487 3.4914227 -3.1392314 8.117522 20.486076 32.9295 4.1259637 -9.261893 21.032986 7.535528 3.4264371 -22.106207 11.984322 -3.1597087 1.9171038 -7.886374 -0.6906587 -1.6313174 12.870439 -4.599881 42.841763 16.204899 -5.5443244 20.163506 5.7979007 33.76425 1.6349866 -7.793324 20.810741 -6.6500664 -4.459089 11.424031 -14.990017 3.677936 11.591278 -16.853628 3.312493 11.6892185 8.730316 0.012356253 -13.910188 3.756691 10.368475 -25.713398 7.3836045 -1.5083956 -14.955084 -38.274933 21.93217 -0.040010154 7.7713704 -23.130262 -18.353409 -11.973081 8.497603 13.534825 -8.145426 15.325148 6.9779277 16.499 -6.1469617 -4.341651 -0.27498835 -1.2372739 12.950504 -5.7622523 -8.670237 19.708326 3.9190557 -0.51771736 -9.131606 20.059607 -3.3916843 -29.147211 -2.0983787 17.947178 7.1314816 -6.275695 -0.800518 2.4253438 12.395311 -16.301224 10.878042 4.7394276 -3.0300834 28.57264 -20.340666 -6.7191815 14.444829 21.597496 17.203281 17.902805 5.8653684 -21.425873 -10.451935 15.503748 -39.660778 36.742504 18.73064 -26.699903 18.149475 0.9682471 10.834088 -28.226263 35.32634 45.13647 8.547656 9.363978 -6.1814814 37.1157 28.516773 -14.088795 -2.2457874 6.1470795 10.662541 46.310413 -20.890148 -15.855011 34.032505 -24.911474 3.7211711 17.069271 7.1023192 -19.358288 8.601864 1.9767437 11.199962 38.80418 19.17974 41.30484 -10.490355 -42.01481 1.7509893 -18.748146 -1.7806644 11.642711 -7.8473663 58.868546 18.800323 -25.80112 -0.86460555 17.300497 22.94802 18.542784 -2.5166883 -6.0259523 0.36549836 31.305292 29.32291 -9.074146 -4.641426 -19.39614 3.5078142 -23.919134 1.282414 3.6748102 -5.643605 2.856885 -16.200562 6.667019 -1.7550402 17.642984 10.771671 8.3930235 12.447491 1.7911993 13.723057 6.6033115 3.5728648 4.8350854 3.5233047 -3.0315692 -4.2771907 10.939863 29.410614 8.256723 -1.712606 -0.72328 2.1276422 -0.24011451 16.098814 4.337169 -5.5240846 -14.209981 -7.0143266 -6.60961 18.785673 -7.376122 -2.447756 11.124028 -10.230581 -4.064465 0.56571525 -6.2757015 19.676315 -9.589937 -18.677097 -19.889416 9.000161 6.8181653 11.224659 -0.36247516 6.6424146 2.568779 1.4478378 -3.5870962 5.4105687 20.782427 -1.9358293 -28.32624 -13.239237 -5.8045964 -1.9728421 -2.7753277 -4.855644 15.527006 1.6945996 4.843823 -14.489941 -7.1438313 -5.5615926 9.337578 7.3838425 -12.80609 13.045572 11.131638 18.596691 2.5692542 -30.175377 -11.019964 7.466861 -13.253391 -13.103606 3.8718548 -2.4915266 2.8557167 -7.649442 15.037499 12.203532 21.706867 -5.5930405 0.9232041 1.9628438 6.1737266 4.8870087 30.037119 27.640041 -5.3963976 -13.715483 14.440309 14.236122 -1.7908459 -4.612154 8.016823 0.652756 19.40864 -18.994324 -10.853603 -6.997005 24.440641 6.4700108 15.434385 -16.702324 36.262516 -4.9407787 7.146125 -33.582848 -6.227094 -9.368395 19.148808 8.842816	Beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc is a galactosamine oligosaccharide consisting of three (1->6)-linked N-acetyl-beta-D-galactosamine units with two beta-D-glucuronosyl residues attached at the 3- and 3'-positions. It is an amino pentasaccharide and a galactosamine oligosaccharide.
45266814	2.9581897 1.6039678 -0.7582547 -2.6116934 -3.0726185 -0.61994815 -2.3291063 -0.45914078 0.8279549 3.9986775 1.9644185 -0.5033084 -0.6152505 4.0847697 0.19245331 0.80582213 5.821638 -1.0226052 -2.8362794 2.1146903 -1.3792808 -4.9373546 -6.464485 -0.83601004 -3.886847 -0.69300574 0.34845978 6.6435776 0.85683656 -2.015961 1.8317596 0.9110385 -1.3224028 1.157402 5.2555723 -1.7181592 -0.51247215 3.515167 -1.1947381 -1.071252 -2.4031296 2.226449 5.721651 0.059268236 0.8663003 -1.8182466 0.29796404 -1.4542102 -1.8288666 2.1918924 3.5932188 -2.883401 2.2887416 -0.48281118 1.9703391 3.9865258 -0.59223443 4.366957 -0.7539556 0.5057215 2.991049 -2.1642127 -1.2639431 7.1219525 -1.5506821 0.5339656 1.1658107 0.3344344 2.6639671 -1.2201166 -1.8271731 1.3596847 -3.5349798 -0.24433196 1.4692389 -1.580008 -3.0275507 4.4844766 2.0422246 2.1436746 -4.755215 0.06900051 0.8033898 3.944766 1.8472043 -3.7971644 2.839066 -2.9561906 6.090695 -1.6097025 0.86554337 0.9073293 -1.8349464 2.0416636 -3.2128248 1.3171037 -0.34261662 -0.5256146 -1.0981084 -1.2404331 2.9652243 -4.3671355 -4.396314 -0.5972236 2.824035 2.1533291 -3.899829 -4.034857 -1.9797068 4.9828467 -2.2515354 0.85439765 1.482373 1.0896378 3.2951052 -3.8360372 -0.32823536 0.09542804 3.7879274 3.3063235 -0.23697108 1.8065916 -0.25536108 -0.5463877 2.9319224 -6.043829 4.3494167 2.0125806 -1.9709855 3.4662778 1.0878217 1.027069 -7.255204 3.743254 5.95571 1.078728 1.4946402 1.4478126 5.6126943 3.4524536 -2.038803 -0.08061033 -0.14188845 2.6532395 -0.44962206 -4.410251 -2.0072742 2.823753 -3.7380993 0.16197702 -3.4443567 1.1465842 -2.2096965 2.6542008 3.4232235 -1.4416702 2.1164684 3.094859 3.5227857 -1.9375656 -3.6275375 0.4151325 -2.0643847 -2.485217 -4.6562324 -1.2608489 4.45435 2.292233 -2.9494898 -0.50001633 -0.35810965 1.7453595 0.42084178 0.57378334 -2.4541006 -1.8860024 0.2879693 3.0377166 -0.64963645 0.68747485 -0.6672361 2.0424368 -2.7522242 0.11828038 2.3204305 -0.18914253 -3.0976832 0.68800586 1.1150728 0.39945823 3.4909065 2.5514705 1.8851807 -1.8837839 1.6934311 -0.1678823 2.576193 -0.19754472 1.9680406 2.3320405 0.886491 1.1360726 1.3225995 3.4579277 0.85961044 0.9849696 2.089864 0.008654345 0.4665427 3.0274408 0.8338173 -0.5968926 -1.9755173 -2.9928663 0.95523924 1.5321239 0.535517 -2.7803137 -0.14015305 1.4659721 2.1266754 0.24211133 -1.2810478 0.8633929 -1.3536448 -1.4384584 -2.1037366 1.472314 -0.16526425 2.8721862 -1.6327504 -0.6815957 2.941878 -2.006671 1.8010442 2.2385092 -0.18523756 0.53738886 -1.7963171 -4.0195975 -0.9202079 0.16196185 -2.2951078 -0.057813853 -2.48216 -1.1939341 -0.21526864 1.4047444 -2.0113018 -2.8168793 1.4937205 0.35521972 0.12698692 2.3081765 0.2497914 2.8404675 2.40171 -2.5221643 0.74189115 0.5287338 -4.416567 -0.17073011 -2.2929223 -1.4682126 -3.17126 -1.0644432 0.34232992 -0.47305316 3.0059536 -0.40668485 -2.3208046 -0.72812116 -1.2336912 1.9542065 3.0899081 -2.8117075 -1.6894631 -0.11890651 -2.490597 -1.6651859 -6.142803 -1.6356571 -1.3078258 1.6315562 -1.4380538 -4.6622396 -4.8706503 -1.8655882 4.008024 1.6859598 1.9031932 -2.0101511 5.8268056 1.4344243 -2.079007 -6.1790233 0.83389646 -1.277916 0.12269951 3.5677168	(4R,7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]octane is a spirocyclic epoxide arising from epoxidation of (1R,4R)-4-isopropenyl-1-methyl-2-methylidenecyclohexane It is an epoxide and a spiro compound. It derives from a hydride of a p-menthane.
20804	-2.6580055 12.47841 -7.904716 -4.1872487 5.8840313 -18.99563 -17.35823 7.0911098 -13.897623 14.633129 16.434614 -15.510245 0.5492404 14.27082 15.772382 -9.653933 1.752731 1.7746983 -19.632832 8.52 -15.716793 -5.922164 0.5405401 -11.017821 4.4413652 -0.42757514 -4.6716275 12.841202 -6.615731 -14.048711 -5.9369307 -3.2934709 0.6114218 9.1553755 -1.9388802 11.190652 2.0262713 10.940322 0.59166783 -2.1137352 -5.6003027 2.130106 7.9166007 -8.216817 -5.976498 -3.4970517 18.251373 -10.550316 -7.34154 11.98368 15.952327 2.6275887 14.205334 9.229505 -3.1051726 0.4436409 -9.417916 -9.45313 -11.685394 -1.0429637 7.4390273 -4.1345477 -2.244595 1.0060424 -4.0784707 6.1710544 0.61874807 -0.55490327 -2.860561 5.811272 1.5663686 -1.9900212 -5.4064293 4.09138 -4.5714126 -6.5527987 -6.7209525 13.380935 16.860268 13.660586 10.13192 -7.617137 1.4962293 2.8858912 -2.0088944 -4.3621755 2.8253298 -1.8815442 15.574419 -2.4404712 1.966417 -10.653808 -3.3394 -0.36261287 3.800671 3.7524 5.2820077 -3.8655963 -12.979886 1.4967167 -13.849924 -5.9274406 -12.933947 -1.4796116 6.9289255 2.1725686 0.09527773 -11.161551 4.440241 6.1933026 -17.59304 -6.3657084 -10.17416 -7.04947 10.04885 -1.6445833 9.653038 6.452793 -2.9620855 17.354252 9.548142 -4.790064 -11.035329 -8.414196 20.923428 -13.446496 12.299575 10.606924 1.5332689 7.40601 16.06282 -2.0534055 -13.602934 5.985183 8.453957 7.7511315 -0.11623189 -13.845126 0.89585745 7.7934318 -9.585805 -0.29682237 0.78464806 3.1373193 22.787811 -9.180879 -4.3578687 2.8740244 -10.942523 2.9717753 21.848106 -20.427303 -18.483252 1.1942902 -7.416683 -2.7408302 7.352567 -1.9790838 4.3861084 -10.129312 -0.15614171 -2.2840374 -13.254945 -1.1097513 15.840689 -4.166341 19.228249 8.014927 -12.223902 -6.6421776 6.621751 0.9229522 13.817482 1.0614998 8.782879 -6.070163 15.791274 3.7465281 -15.971544 -0.5618699 15.007544 9.447929 -13.062848 -5.509502 8.772624 4.8699574 -17.79819 12.313196 -2.3435464 1.2184522 15.113914 0.051356714 -0.105241895 0.12419167 -10.121634 -8.477727 11.953083 5.0910926 -1.8626285 -0.4664775 -2.546399 -29.609592 4.3623376 7.1297116 2.843871 5.5206103 2.7009947 -4.535248 11.374318 10.7380085 -10.11968 21.032549 7.5558925 2.200669 12.49171 1.8988833 -5.9529114 4.3971515 -4.1073074 -11.254326 1.40222 -19.228907 -16.86997 -4.934538 -12.62544 -1.5429435 15.856359 -3.468536 9.261272 -5.886132 6.606068 24.701202 6.056552 -6.866263 -3.163191 4.097729 -2.0518172 0.49860573 0.03328447 -5.4105315 -0.43301448 -8.573005 -6.1484084 3.4822981 -10.286434 -6.12624 14.333122 -3.248916 -13.784035 4.7587857 2.6665275 16.163473 12.096661 -0.31905854 -10.711744 -2.0619977 8.951667 -4.290541 -0.3140162 -16.224886 1.8804381 -5.806354 -9.922444 7.725444 -12.50909 -4.8941445 -3.3680751 1.499962 2.129639 14.983291 3.8385997 -5.5166903 1.6558951 17.924171 24.086138 -11.550781 6.065103 11.282599 8.883974 -4.273345 -16.921543 -15.764185 -6.7034335 20.29533 16.420168 -6.4516377 14.551325 -3.3102477 12.780585 1.7874546 6.3918653 2.5794787 14.661756 -5.7566 5.498323 -7.286876 6.8777027 3.386629 4.4839997 10.316656	Guinee green B(1+) is an iminium ion that is the free acid form of Guinee green B. It is a conjugate acid of a Guinee green B(1-).
9793992	-0.34190148 2.2105596 -1.8304862 -2.1364932 -0.99160457 -2.8553202 0.49261913 2.0882282 -2.0717132 1.6781504 2.0958498 -5.735094 0.69081795 -1.0340323 -0.6727797 -2.1377833 -1.2710738 -0.19285344 -5.84643 2.6774707 -2.935194 -2.3684468 -2.2164838 -3.9329798 -2.1811051 2.9847326 -0.6603683 1.4660047 -1.893738 -3.7107613 -0.45883602 -0.5514135 1.8336909 3.8740969 3.0843954 1.4932326 -2.3316624 3.456058 1.8646744 3.2166626 -1.9882452 -0.9363281 -1.1136302 -0.113231815 -4.831926 0.84670043 -0.4568214 0.56411934 -2.6213775 2.1267395 2.3624656 0.5297814 0.17454194 1.8815287 2.8640645 0.11756711 -0.073921755 -0.12580499 -0.080265366 -1.8403845 -0.9884443 -4.052163 2.7605362 5.185581 -1.9650217 2.3922708 1.1041145 1.2754232 -0.6994448 0.89935774 0.76021004 2.1766484 -3.4735255 0.6286625 -1.9559952 -0.20234647 -1.2581484 1.4470448 -0.34616792 2.9542463 -3.581142 -1.6119388 -0.42531916 3.7064867 1.2642714 -1.9233513 0.8847611 1.6210487 3.8744519 -0.77580726 -0.35455057 -0.021067783 0.43625218 0.69006366 -0.19908234 0.18096521 1.1288179 -1.8217766 -0.81463534 1.6096317 2.949062 1.5662261 -2.24267 -1.3492181 -0.82711786 -0.2806112 0.5116386 1.6096689 -0.48684454 2.4336839 -1.4399474 0.9638228 -2.5487318 -0.34896335 0.25956386 -0.7811522 1.1388013 1.3523456 2.3832424 3.796656 1.0626345 0.65764034 -4.069049 -0.25436562 -0.20823509 -2.4703248 3.5814364 4.4299126 -0.85444796 0.41244498 4.495628 -0.97634244 -1.7411578 1.554246 3.6243849 -1.1057084 0.40659058 0.42732787 6.4178047 -1.2307335 -1.292962 1.644552 1.8729401 2.7520459 5.5623746 -5.2473545 -3.2881103 4.247173 -2.873639 1.2530812 1.8348233 -0.6608706 -2.9205031 1.4166237 -1.382717 2.2837446 4.3996897 3.71416 3.1275644 -0.8161269 -2.8630755 0.60722923 -1.2498838 -1.427392 1.5905213 -3.1374125 6.184696 3.1741686 -1.19314 0.82799774 -0.60193515 2.0415425 1.0789946 0.10815207 -0.25385636 -0.8059452 6.4692855 2.0568013 -4.144334 -5.193032 1.2629063 -1.4720879 -3.5227804 -0.72982395 3.5328517 2.8371303 -1.7851331 -0.68065304 2.787807 2.080582 4.0498505 4.939523 0.5391961 -2.2534344 -0.86408675 1.7155961 1.1119334 1.4181411 2.1005561 -1.3694257 -2.9332297 -0.88853204 1.7771239 1.6665046 0.7589534 -2.4060392 1.3332977 0.07818963 2.0652447 1.789489 0.16334765 1.9624194 1.3995707 -1.2675602 2.5148869 1.2066121 -3.1673436 1.6728092 4.0253315 0.13512594 -0.70889306 0.15931234 -1.5700165 1.98991 -7.087352 0.3341918 -2.9861035 -0.36824694 -2.8794816 3.0638003 0.1975007 2.9995985 -2.883694 -1.6800413 0.730374 1.0191232 2.136938 0.36785534 -0.66639364 -0.84811467 0.12360868 -1.7144079 -0.23908696 0.5046238 -0.40473184 -1.5295429 -0.07874347 -1.7784728 -2.273807 1.0338829 2.978249 0.62245995 0.0673624 3.500571 -0.082641475 1.1178505 2.86355 -4.3655844 -0.6266155 -0.36231983 -0.9139953 -2.8857696 -1.195776 -0.51528037 2.1429322 -0.46980342 3.099546 -0.35529974 3.3786132 -1.7134018 -3.0032847 0.5710039 1.5651777 1.6247042 2.8159316 1.0663252 -0.5744167 -0.14631091 0.7167156 -2.2130451 -1.9377023 -1.820645 -0.42782846 0.14328015 4.191107 -1.2202818 0.07088199 1.0475368 1.7464522 0.9132242 4.5707088 -1.6032977 2.189294 -1.3242714 0.39849985 -3.3728285 1.5854694 0.66123164 3.161927 1.6582918	(S)-2-amino-6-boronohexanoic acid is l-Norleucine substituted at C-6 with a borono group. It is an organoboron compound and a non-proteinogenic L-alpha-amino acid. It derives from a L-norleucine. It is a conjugate acid of a (S)-2-amino-6-boronohexanoate.
86289436	0.2860088 8.064282 -4.005459 -5.5113454 -5.074509 -12.036637 -3.8126736 0.15445453 3.4036534 4.453754 8.804263 -9.173331 -3.768466 15.216072 5.2781234 -0.726078 11.628555 -0.23177738 -21.619743 8.86858 -2.8996928 -12.527576 -4.220396 -4.473761 -2.6302104 -0.17756304 -2.3167033 13.534424 -0.36383486 -9.020274 1.979349 -2.9640076 0.3646008 10.977916 11.685751 2.033504 -5.876263 11.231031 -1.8230039 -4.7133913 -7.2915907 2.7283316 1.3999968 -10.823528 0.79785955 -3.7043834 5.17873 -2.528242 1.5769894 12.912497 10.328798 -7.6259108 8.385987 5.0464544 4.211112 4.923938 -9.557904 -0.72620666 -8.245254 -2.1437993 -1.0441577 -2.312434 -5.436886 12.668949 -4.434954 -1.9462621 4.3225684 7.49422 -2.408825 4.257681 0.6487148 0.72566915 -8.946949 1.1310747 -0.9510353 -7.5503573 -14.370257 15.575982 12.046501 14.280344 -6.0100694 -6.016746 -1.6262479 6.750886 1.4781244 -5.49809 3.7613578 -6.615909 14.333752 -6.3980374 -0.9501387 -0.544511 -3.2785337 0.11569609 -3.7841785 5.758898 4.095031 2.2061522 0.23801747 -2.7110898 6.421515 -12.79176 -15.029553 -1.8170602 10.716005 4.193123 -1.6603341 -8.348455 -3.3404763 5.3168516 -8.653746 -1.5911076 -1.020112 -2.6794753 16.224518 -6.0174856 2.005077 -0.08954386 7.07129 8.519943 8.449637 1.9627011 -10.635398 -0.84400564 12.738474 -17.87542 14.591029 5.3332696 -7.004696 7.2640886 6.113494 -0.70365673 -18.570078 8.820446 20.371222 9.497075 5.408548 -2.0830564 10.596965 16.037386 -8.081138 -2.3098142 -6.38549 1.889739 13.663201 -6.09623 -7.581537 9.078577 -12.704646 3.145121 9.404461 -0.7568197 -22.601406 4.37131 -2.6555307 1.5404032 14.3950815 5.514688 3.5188918 -10.605602 -10.579791 1.855598 -7.654366 -1.409957 5.857984 -5.8797 22.101797 11.021672 -11.998548 -5.4306507 3.4015305 9.017065 7.1828823 -2.1382356 -2.7069244 -3.244958 8.657538 6.7320094 -3.0102992 3.8838537 -2.7738614 0.16604362 -11.327904 -4.282673 0.4666981 -7.345098 -9.639804 6.308178 3.0525506 0.23895751 3.2171283 5.657132 0.8755492 3.2890244 -5.6094847 -1.8684028 7.5356054 -3.6781728 0.30791557 4.969442 2.59002 -9.054728 4.488878 10.32883 5.0685062 1.0774409 -0.23121512 -0.76405346 4.9457693 5.685222 -0.8919783 7.46674 -1.2842722 -4.910463 2.8066761 3.886881 1.6542319 5.671484 0.50985473 -1.3716362 1.7195458 -9.538475 -1.9504116 4.356992 -9.510063 -7.2740126 1.0322413 -4.502971 4.657794 -3.6428504 8.995877 8.320563 5.237109 -2.1440587 -3.3656626 1.7922319 1.2262216 -2.8063605 -4.8792386 -7.1757884 -1.6249528 -8.184622 -7.759894 0.40412778 -0.23721798 -6.100525 4.651717 -0.3745129 -2.8570313 -4.9931164 5.372964 5.759192 1.1256292 4.084656 2.850303 3.0164578 5.534754 -11.718726 2.6253464 -3.904573 -2.9715493 -6.9979277 -8.258723 -1.5123936 -4.2445207 -0.23278494 3.623606 2.114482 6.58599 2.2321565 4.7122183 -6.896613 2.455409 13.824287 15.085276 0.057430565 3.9810803 2.573195 2.4819925 -3.586618 -15.27426 -11.889592 -7.404159 9.1548605 7.4847035 -10.681102 -0.2417166 -3.6600366 13.688573 3.494222 0.61263216 -3.4647276 18.606377 -4.0519333 2.6021843 -14.626619 5.1998305 -1.3176626 6.5943694 11.692459	Aclacinomycin T zwitterion is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin T. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent and an antineoplastic agent. It is a conjugate base of an aclacinomycin T(1+). It is a tautomer of an aclacinomycin T.
119058216	1.7813531 1.8169676 2.6047187 -4.625345 -0.48225814 -4.1990128 -0.82202196 4.09173 -1.5408211 3.7628918 3.3649662 -2.2944553 0.2529774 -3.4213712 -2.087915 -6.2031093 -0.4055274 -0.7094736 -3.292885 2.7962124 -5.8369193 -5.289477 -6.2116075 -6.6647496 -0.38708323 5.25927 3.317439 3.7622123 -1.5833086 -6.2662525 -3.116321 -7.2330494 -0.53112316 4.3174133 2.904971 2.4777143 0.4550172 8.889051 -1.5294789 7.4565573 -5.446721 -4.406847 0.98571503 -0.08149883 -4.3574886 2.7516072 1.1497194 -1.2871076 -2.8209832 2.0166545 5.4532514 -0.48150137 4.930742 4.8745594 4.217164 -1.0549245 3.417691 -0.95971495 -3.0016346 -0.32932127 2.4505706 -1.0269338 0.64904433 1.8289384 0.4427517 0.5640683 2.285899 -0.8381705 1.4778144 -0.58600855 2.792909 1.2717313 -4.97209 -1.3756928 -4.0802646 -1.130116 -1.5505496 -1.4317055 0.99311256 2.7294734 -2.2535226 -5.6754713 -2.6455827 1.1339948 0.5563924 -1.9116052 -1.5127193 5.4440126 -0.3223699 1.1850661 -2.4593608 3.9372718 -0.029640041 1.391769 -2.9494808 1.8899742 0.68374574 -0.9474205 0.43359447 0.2460454 3.6491482 -0.9374066 -4.2342973 -2.1032102 -5.3140483 -0.33479446 -0.30693462 -2.7131395 0.8492629 3.722935 -2.8339007 -0.8339828 -4.613268 0.118208766 3.428688 0.047390208 3.1473942 -1.0388664 -0.3690285 3.6546333 6.8192706 -2.36428 -2.6810637 -1.29348 -0.22254609 -5.4571753 4.684185 2.458469 0.36134842 2.5581079 5.4441695 -3.4901073 -3.1520343 2.4960802 3.140384 1.3268706 2.5154524 -0.3182169 10.050319 0.257108 -1.603415 -1.4802684 0.40134814 3.864654 3.9260592 -4.9960566 0.40054375 5.0077486 -1.7174137 1.7242559 1.8014251 0.6459868 -4.940603 -2.36138 -0.82262444 -0.10931058 6.6217604 1.870646 4.5215325 0.28877452 -7.7922044 1.2538162 -3.0548093 -4.348073 3.4251673 -5.61399 2.9612858 3.8517497 -5.1441693 3.0332167 0.1979189 1.5555778 1.9728144 0.9805242 0.7667083 -1.6022314 4.7507396 5.021354 -2.2506216 -6.2451215 4.740026 0.25698593 -2.2670796 1.2279153 1.0530317 -1.2742733 -2.7913325 3.0032985 2.1410272 3.9947422 4.8977895 6.251376 -2.3182259 3.1347227 -5.204663 2.1644974 2.2976367 2.6719103 1.0911258 -1.691537 -6.180361 -2.686407 2.9409328 6.4888167 -1.7409564 -2.6562693 2.1405895 3.1234922 0.9029686 3.3819718 -2.1317134 -0.27193713 1.0417302 -3.5375514 2.7988899 -1.6633937 -5.598499 -3.8030696 1.6929489 1.5511858 1.2653736 1.7022167 -3.7154996 4.4880514 -6.425056 -2.1183455 0.48853734 1.1380843 -2.9099967 -0.22552305 -1.1549791 0.5215475 -3.8928907 -2.0265872 3.234356 0.38044435 6.097103 -2.543014 -0.78695595 2.6691248 5.1653943 0.66917723 -1.6794245 -2.075621 3.20288 -3.0254962 1.0817025 3.071969 -2.8916645 0.3915394 7.8158293 2.7617316 -0.0947489 2.4563873 -1.3832036 -1.4514229 5.276322 -3.725416 0.15285021 -3.6934872 4.971295 -4.0145817 0.9054215 -2.6380634 0.3528394 2.550158 0.3559343 0.37827983 5.8596725 -2.1842515 -1.4889705 1.3655709 8.293049 5.7920885 4.4975004 -0.99646294 1.851219 -1.3839799 -3.910493 -1.727762 -3.0971074 -1.7857333 -2.9494715 -3.7866085 5.8035574 -1.0304003 1.9121348 -0.25364494 2.8809745 -2.2348146 9.416461 0.31129822 4.156518 -3.3728626 -0.039441675 -5.917446 -0.7428619 1.5850511 6.8955917 2.6291673	Ethylenediaminetriacetate(2-) is a tricarboxylic acid anion obtained by removal of two protons from ethylenediaminetriacetic acid. It is a conjugate base of an ethylenediaminetriacetic acid.
71627185	-2.7681136 42.75565 20.68394 -15.944824 8.073274 -86.40635 0.7839519 9.757977 34.706173 20.985228 12.313887 -37.90081 -35.588673 24.628605 16.221933 -17.933273 15.254754 -20.923307 -114.26046 45.022957 -35.945892 -61.14416 -42.6897 -44.938614 -44.94901 23.883057 8.889626 41.294506 -6.779246 -33.472935 11.015221 -14.504798 7.8210073 44.688988 80.9188 10.259938 -28.008635 66.7492 0.90373075 9.800691 -49.49381 -2.9694176 -13.721548 -2.0711157 -31.63616 -0.35301733 -6.1310387 30.54694 -5.653874 91.56712 43.46703 -5.023983 46.72537 13.089233 68.367714 -13.836036 -10.555396 32.52322 -16.251669 -16.662819 10.112543 -50.846935 9.879619 48.592064 -10.928419 0.5256632 16.227678 9.448343 3.8027987 -30.827417 2.089693 18.267406 -45.266106 31.20416 -5.116973 -19.145643 -66.90487 56.95346 -3.8613236 15.231271 -47.726616 -31.640959 -17.528414 22.244928 22.28333 -10.552444 45.055756 20.599258 58.66535 -24.441168 -0.8826812 5.9296684 8.286387 7.227891 -4.8385935 -19.83509 36.33163 8.548027 12.528899 3.1764157 49.730686 10.079453 -60.72138 -6.94327 17.534496 22.37884 2.7723105 10.199643 12.818407 37.23717 -38.26469 30.323597 -2.6782212 -10.3840885 61.18062 -36.987904 -23.715824 24.024305 50.948494 48.04592 59.540405 20.710901 -65.258224 -13.613141 30.60419 -105.01056 78.29048 54.44582 -44.09121 43.22965 23.649153 1.5341578 -52.45175 71.96276 96.26841 11.430332 29.052792 -6.516717 84.02228 48.94476 -46.736286 2.3919668 15.829492 25.670158 109.11106 -58.53907 -38.03397 85.75276 -65.57117 13.170014 44.414154 17.757874 -49.34873 19.210762 -11.617669 34.90985 80.66118 62.34772 102.620476 -19.028055 -86.61818 6.352146 -46.322212 -17.197624 39.504784 -8.252006 122.58568 42.414692 -46.926407 15.608867 39.86913 60.709408 29.539307 -13.67679 -19.197102 0.5029669 79.81969 56.440796 -34.539852 -35.489185 -39.908463 11.799285 -46.824314 2.9787931 20.963991 -3.2451575 13.505917 -30.961311 24.209915 11.259887 31.233406 46.827248 3.5920186 21.918594 1.6175709 32.218643 7.1289496 15.977136 15.451028 9.948075 -12.111828 -6.6571355 29.498444 58.626858 29.351357 -17.191223 -12.248587 2.3435965 -1.9766804 34.561905 1.1268504 -15.312299 -22.113253 -31.919426 -23.163502 33.731636 -21.949106 3.10799 39.52868 -30.412014 -17.146996 2.4319477 -9.12436 44.026035 -51.28121 -33.328636 -47.7422 10.138168 5.2468767 32.261063 1.6485322 15.640809 -0.3801412 -1.7571241 -6.391094 3.4934094 66.21606 -0.8618875 -62.177853 -21.036718 -11.352087 -13.820802 6.861872 -16.522287 45.022274 16.39959 7.632888 -35.018635 -15.268443 8.98781 22.83387 11.56223 -21.112192 25.354874 28.443874 27.536907 8.882532 -74.5214 -37.87021 9.21454 -22.991476 -34.252235 10.477358 -13.707872 24.085617 -18.256 28.944147 7.9716234 49.047558 -15.883806 -6.825002 -3.1341567 5.4337497 1.4916747 67.327194 79.81902 -12.907513 -40.478218 40.775845 18.1992 -1.3536905 -18.89771 -2.8470142 -4.6507254 59.08919 -27.400988 -19.022995 -18.448936 57.72193 22.55933 30.738626 -17.368637 78.98389 -11.192584 27.307081 -68.58884 -5.1819634 -12.820708 39.810436 25.944332	N-{alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-DHPE is an N-glycosylated dialkylglycerophosphoethanolamine in which the dialkylglycerophosphoethanolamine is 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine and the glycosylating saccharide is the branched decasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc, the GlcNAc residue at the reducing end of which is in the ring-opened form. It has a role as a neoglycolipid probe. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.
49850262	1.3252594 8.285773 -3.09108 -4.8874745 0.6820948 -6.7423644 -9.532343 4.6040545 -6.2603054 3.1748033 7.705813 -8.096322 -0.4474115 10.844808 3.1143827 -2.3235812 6.6322217 2.6387239 -7.101398 6.1888533 -6.194727 0.9499099 -3.6972883 -8.196397 0.08854515 -1.6766098 0.25555322 9.565956 -3.7992046 -4.3053102 -0.7465188 -1.82403 3.1659951 3.9605842 0.4303946 3.8888636 4.5671506 1.3994657 -1.2390864 0.54986453 -3.314095 2.2456274 3.3128355 -2.3417664 -2.923551 -1.3040029 9.11841 -4.879636 -0.59081423 1.8003955 6.542254 -0.3805533 2.192415 3.1757398 -4.0789485 -1.8567858 -2.7736087 -5.4220424 -6.6208444 -0.7905131 -0.035466373 -1.2515248 -1.3360465 2.8701127 -1.9880888 2.5452507 -2.0970788 0.32165673 -1.9654305 3.1760027 -0.13301802 1.2462252 -1.9427636 0.44570723 -1.5144542 -1.8849795 -3.360376 7.3702226 7.812909 7.884933 0.24301112 -5.0820966 -0.18128416 3.4028373 -1.056725 -3.4855144 2.0938385 -2.5572186 10.106051 -4.148095 -0.86781776 -6.222478 -1.1840588 0.79045796 -1.0225819 4.097189 -2.2636797 -1.3656121 -7.6349397 1.5701874 -2.0573545 -5.0360374 -7.34029 -2.7824464 4.3442187 1.153386 0.7586998 -4.1376915 -0.93452996 3.7948322 -2.2422695 -4.2209973 -4.3845067 -2.5106394 9.722576 -6.5774503 3.2218814 2.9780629 2.7023702 7.292759 0.5135606 -1.4538314 -5.511136 1.0760673 8.554423 -6.4177194 6.6628604 8.494758 0.90241694 3.2512076 6.5400753 1.2660125 -10.992142 4.47692 7.879724 2.9432144 -1.6586201 -5.020952 2.2235723 5.9322753 -2.5999646 -0.7867707 1.8620107 5.34871 9.224642 -5.028181 -3.1605613 4.9651375 -6.4842854 2.3747206 9.242129 -5.425421 -10.737181 1.4972184 -2.9288347 -2.046798 3.0220258 1.3682581 2.0439868 -7.137674 -3.4072745 -1.392811 -7.524648 -4.3914013 3.420391 -6.3787026 12.094666 3.9975424 -3.251085 -4.416729 -2.4485211 -1.8091242 8.406692 -0.88721544 3.0159743 -2.8938327 3.108468 2.0698965 -7.5935326 0.08392048 10.024451 -1.2043673 -5.1986513 -0.6983245 5.274954 -0.71416795 -5.071772 4.068317 -2.9873888 2.2004242 10.202599 -2.9033785 0.63388115 -3.6315224 -6.6969676 -0.68764585 2.0721724 -1.0573426 -0.3312953 0.050794907 3.751746 -9.767105 0.44416326 1.6957158 1.7752371 3.9084504 3.3059711 -2.048995 6.874666 4.4070606 -0.4768179 6.5692034 2.2066355 3.0448234 5.8952703 2.0575085 -1.5978949 1.1107022 -3.4005013 -1.9311177 4.8784833 -9.950612 -7.1703095 -5.3166523 -7.100551 1.2050912 6.7691026 -4.434826 -0.20131555 -2.6570818 0.50223804 5.8768435 1.4207783 -1.2200743 -0.9322721 1.1348453 -3.0556798 1.4863911 1.9010408 -0.19574107 0.915081 -8.112346 -5.889787 -0.17685248 -2.046208 -2.8482 4.6445007 2.740014 -5.465023 3.997254 4.8924985 7.3134995 7.216991 -1.1984153 -7.2398868 0.041018084 4.9621034 -4.7887535 1.5667021 -8.310822 -1.0164593 -3.1770008 -7.3017154 3.245117 -8.069169 -1.3072114 -2.5335004 2.0630462 2.6899285 5.7406197 2.832499 -2.6110818 0.8561835 10.617839 12.09106 -5.989529 1.9121748 4.699414 -3.7048705 -1.4932064 -10.193613 -6.4152985 -6.2147884 6.8132324 3.3404956 -3.4782963 4.0498996 -0.750419 4.194463 -1.1742504 3.3230977 0.54748243 9.179932 -4.3402176 2.2557194 -5.468241 1.8797852 0.8700752 1.2368175 4.3749185	Tubastatin A is a pyridoindole that is 1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indole which is substituted on the tetrahydropyridine nitrogen by a methyl group and on the indole nitrogen by a p-[N-(hydroxy)aminocarbonyl]benzyl group. It is a histone deacetylase 6 (HDAC6) inhibitor that is selective against all the other isozymes (1000-fold) except HDAC8 (57-fold). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a pyridoindole, a hydroxamic acid and a tertiary amino compound.
2724075	-3.346589 6.3362923 -2.6858673 -1.5397109 2.4863355 -14.94787 -10.662509 3.7710595 -2.7512894 5.2237425 13.472747 -10.622423 -1.0633479 10.434782 8.533147 -5.2794375 0.4511888 -0.025275111 -15.922517 7.4898977 -9.535419 -3.5586789 1.7959992 -7.4839377 -0.45866215 -3.5617297 -2.6942549 8.060605 -7.4476953 -4.5416946 -4.9428024 -2.592585 3.409946 6.4505553 -1.3385694 7.192171 -0.69267905 7.2975974 1.4566714 -0.9026328 -3.1022036 1.0025921 1.1098044 -2.025972 -2.4851768 -2.2727242 13.895752 -8.475061 -5.270147 4.555918 10.122617 1.0696805 7.546596 7.5266075 -2.9924974 2.4540753 -7.56713 -3.6576035 -9.56043 -2.9625032 2.5159562 0.9762069 -2.7896206 -0.7372099 -4.085074 3.2757275 2.0178072 3.1183376 -0.9232989 4.7478395 3.112865 -2.2366805 0.17721833 2.2020423 -4.9594393 -6.1492157 -7.833421 10.089203 14.335771 11.5744095 4.5402665 -8.553598 -3.3578389 2.0490425 -1.7372236 -4.0368176 -4.465995 0.07023147 9.87582 1.4487832 -1.3234749 -8.719879 -4.0684123 2.5137563 0.90735567 3.1320603 8.681464 -4.707465 -7.8931293 3.6983976 -6.7451267 -1.9012126 -8.972646 -0.06348726 2.1352005 0.64718866 -0.11090021 -9.588525 6.358339 1.54614 -13.917994 -2.3437958 -2.5945444 -4.8383107 8.34453 -1.3072335 2.3688161 1.1769799 -0.9101337 11.390414 7.383672 -2.9978774 -9.228338 -9.109031 12.53267 -6.6256757 9.293228 4.0133476 -0.6817478 4.1518016 3.8337212 -3.923361 -6.7726493 3.5535607 5.1484895 3.8422148 2.734319 -12.292048 1.8019316 6.7149644 -5.1168547 -1.4528478 0.3150185 3.2636023 17.458006 -3.788418 -4.3969307 6.5992703 -5.4076495 0.03765613 13.200231 -10.122009 -9.393386 -2.470195 -1.1667141 3.1813304 4.9948454 -1.8182559 0.055684358 -4.0772223 -1.0877155 0.26777703 -8.005123 2.016817 8.985306 -5.788265 12.443322 5.447195 -8.122903 -7.6840806 5.1198783 1.5646899 10.012275 -4.772276 6.334137 -1.5862703 12.377609 4.269748 -7.546579 -0.7861066 7.105025 5.1454735 -7.440674 -4.340353 3.7506099 2.7450933 -10.321104 5.5324826 0.7374731 -0.1655579 11.713395 2.331654 1.8568125 -0.33940673 -10.193006 -5.183298 7.8203096 -1.4319159 -2.8671334 -3.28897 -1.8691221 -16.780888 8.321128 7.116049 3.0465693 3.2447114 -0.11112544 -0.7714036 10.498487 9.680523 -8.040773 10.99197 -0.9097673 4.885869 7.7314262 0.5603853 -1.9463148 3.1317894 -3.6615536 -4.0911765 1.3088596 -11.422878 -8.983393 -4.430443 -5.3961935 -4.8097157 13.447976 -3.678709 6.1475773 -4.538917 2.9784415 17.853275 2.279627 0.17017724 -2.2210283 0.89344954 -4.460221 1.7568266 -0.6718225 -1.0841863 3.5262852 -9.51778 -4.589828 1.3185202 -2.577345 -1.8434187 11.166674 -2.0347457 -7.731646 3.8298798 -1.710378 10.734494 11.231588 -1.9332517 -10.500159 -1.8387871 4.217335 -7.850878 3.1743748 -9.862679 1.4684246 -6.045057 -2.7815685 5.916516 -7.257987 -4.970601 -3.5272605 5.681963 1.5381672 8.677861 5.689599 -3.8032084 4.0823274 17.981333 18.120186 -6.495635 8.096101 6.5707893 5.2428284 -3.5692148 -13.568609 -11.780681 -11.199148 10.636003 12.137767 -7.7676587 10.120911 -1.8600163 8.516368 0.294074 10.71198 1.0121896 10.923654 -5.7740126 5.188151 -3.4476814 -1.38603 2.3045948 7.8485227 6.1573877	Fast red B is an organosulfonate salt composed from 2-methoxy-4-nitrobenzene-1-diazonium and 5-sulfonaphthalene-1-sulfonate in a 1:1 ratio. Used for demostrating enterochromaffin in carcinoid tumours. It has a role as a histological dye. It contains a 2-methoxy-4-nitrobenzenediazonium.
52922434	6.514328 11.176442 4.7277365 -11.169896 5.0618334 -9.95187 -6.034397 8.91114 -8.51555 8.387135 15.0921335 -12.041439 5.221253 0.7484318 -0.5630709 -8.935128 0.59680295 10.510212 -21.162273 1.1481206 -7.3676734 -7.749345 -0.4791028 -18.3268 -9.320873 11.648689 -0.2520078 19.58215 -10.813433 -13.482263 0.12498128 -9.744919 -4.322453 9.6563425 17.007765 11.608649 -5.7138405 24.969099 -2.2617874 10.489749 -4.0453496 -13.110021 -4.1046 -7.4842863 -19.458427 3.2025437 0.6502495 3.552926 -1.9798585 6.7394104 15.900897 4.3496003 13.207281 7.2251854 10.720822 -13.77098 1.0167503 -2.3768582 -2.652651 -8.510305 -0.92840254 -18.209702 2.93808 21.708815 7.678949 3.4898207 1.9944055 -4.2124844 10.939043 -7.07279 0.92202187 0.3131862 -11.248936 9.910805 -2.6276054 4.1283336 -9.025874 11.953381 5.030401 6.1077185 -10.098352 -1.4009048 0.23469357 11.969093 2.0218058 -0.55327654 7.4340153 6.8453336 22.597925 -11.162074 1.6022888 8.93721 13.533902 -3.590255 -3.6379058 0.0767217 7.7364855 -0.6618251 11.071409 10.72756 10.055948 7.405573 -7.881763 -1.624323 -18.711842 7.157437 2.6009216 -4.2188044 8.4579735 18.7326 -10.9774475 4.7668395 -19.107393 -3.7552142 4.5719657 6.5495224 -6.3907595 7.058004 10.923376 14.736261 23.314846 2.8858273 -8.890459 0.25206026 9.519286 -35.234684 18.644934 24.409256 0.38662383 17.43919 19.703917 -12.741103 -9.335293 8.348445 14.735934 -2.1901088 8.103022 4.5878973 25.539669 4.5164046 -10.8635235 2.3546288 0.3502803 7.8059936 21.534996 -27.945105 -4.904013 21.388903 -17.27542 1.3310542 5.247694 0.35252064 -18.7752 3.779805 -7.929202 7.865031 8.129122 20.191462 29.248772 -4.197822 -19.594482 8.557676 -11.126701 -13.226138 15.8557205 -1.3510861 9.8596945 18.687859 -10.785152 13.915763 11.8836155 18.746283 -0.9259695 4.3497753 -3.9208822 -1.0489776 28.630419 8.588422 -17.040268 -19.681667 2.3762476 4.279268 -9.50435 -2.6969213 12.852549 7.519581 -6.6896276 2.6242273 7.1469007 13.114184 6.629689 26.243979 -1.9513493 -3.3388321 0.5562474 2.0157123 4.9903197 11.297651 6.7500315 4.113904 -12.463113 -1.5401579 6.259504 5.3329754 6.5465717 -8.015161 1.4897771 -1.4140677 3.7866943 3.7250464 -9.384658 -1.0670867 7.0462055 -15.52812 -1.1605017 -1.0424812 -7.215956 -1.8910596 19.43093 -5.2363076 -6.4273915 12.841791 -10.984819 7.726098 -30.782362 1.7862335 -11.005396 -0.041793503 -7.630194 9.771813 6.5125685 6.7737226 -7.684633 -11.553914 5.1104884 1.5333576 21.970955 -3.0437503 -11.219733 -2.8117452 -1.9891158 -1.844509 6.3088794 -6.755079 6.071027 5.2272625 1.5910535 -1.6633539 -5.108827 15.153165 9.676517 1.8370898 0.30565828 1.5062277 4.0262966 -4.550368 11.9487095 -12.666096 -11.199269 -8.619773 6.7578616 -10.259268 -2.389739 -9.6001005 14.279305 0.5273001 2.7662296 -9.342752 13.39317 -6.712139 -9.348347 -4.3623004 6.089067 3.4645522 5.172966 22.296812 -5.2145734 -8.920971 12.442897 -7.554714 -6.538403 -0.6866648 -8.53107 -2.031598 15.034228 8.061389 5.4611907 -7.2451706 10.526851 8.617797 15.788668 6.047573 11.48744 -4.16337 10.571923 -11.3303585 3.2559786 4.725993 6.2813807 9.616973	1-[(9Z)-hexadecenoyl]-2-[(9Z)-tetradecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 30:2 in which the acyl groups specified at positions 1 and 2 are (9Z)-hexadecenoyl and (9Z)-tetradecenoyl respectively. It derives from a palmitoleic acid and a myristoleic acid.
442864	5.575674 7.8343577 -3.3598022 -3.7746847 -2.9844854 -8.373474 -11.914145 0.22129935 -2.0155876 5.516045 8.0107 -7.3003283 1.055809 15.182768 3.0300128 2.353545 10.817469 1.5062453 -11.511163 10.168196 -6.68964 -3.4080846 -5.9322324 -7.3813367 -5.5061502 -1.4152181 -1.6311859 18.464243 -1.8300318 -2.8693008 2.5726547 0.9251076 2.9298115 6.529448 8.874219 0.124087535 0.27277395 3.4249897 -0.77840024 -2.4824116 -6.3287244 5.4227724 8.042614 -2.7382686 1.703554 -6.618831 9.115912 -6.0693183 -0.8550825 6.6994267 8.526314 -4.8378596 4.7557597 1.3097891 -0.8475995 2.913277 -5.486187 -0.6881343 -6.6754627 -0.66640466 0.85801214 -4.7596574 -4.64866 9.2339115 -2.4004729 -0.8337674 0.5912875 1.8856119 1.3107255 0.7768298 -1.0180422 4.2709823 -0.36355555 -0.31942612 1.3648292 -5.857862 -8.723489 15.383265 10.902848 8.822349 -4.195729 -5.950918 1.0400991 6.7257385 2.9244754 -8.986829 2.9132693 -7.3862796 19.987106 -9.626793 0.6323275 -7.056725 -3.9724197 1.8533193 -2.6285102 5.3538485 -1.7130427 -2.8519926 -5.228999 -2.2988718 0.9111684 -12.183921 -11.706977 -3.1770108 9.765962 4.1508265 -6.156458 -10.129111 -4.1933384 8.7091 -5.3749766 -2.231004 2.388836 -0.5672077 13.104454 -8.476373 1.350736 1.679685 8.099452 7.4911385 2.552217 0.73643714 -6.004558 -2.1730282 12.121355 -14.329174 12.956444 8.168435 -4.6594777 6.9359384 5.678307 2.9925272 -16.512442 6.1494303 13.152289 5.5508065 3.6384835 -0.0957073 4.8819776 10.54213 -4.4462786 -1.1976457 -1.037791 5.930818 7.901783 -6.523037 -6.3379626 8.9030075 -6.9591494 3.465765 4.953119 -2.5772383 -12.648843 1.7960443 0.3685891 -0.62043387 8.350066 4.021896 4.437267 -7.5830154 -10.680806 -2.215208 -9.840601 -4.4019732 -1.5011661 -7.1064234 15.377874 6.9040446 -5.903957 -4.6719193 -1.9799782 1.1188091 6.6170177 -0.3452535 0.62186086 -2.5107436 0.9244016 7.7470465 -4.4218955 4.8341126 5.487003 2.1284056 -8.911194 -1.509021 6.000705 -3.31399 -3.8096874 -0.014450975 -0.41809127 3.588788 8.85763 1.4267817 4.773043 -3.0359645 -5.2223744 1.6175363 5.212892 -2.7211127 0.8326225 4.2153373 7.281994 -5.673312 4.9807115 6.0549316 6.21263 5.8608065 0.93144083 -2.3753455 3.6543932 7.6914983 0.16179806 2.2594624 -2.5779307 -1.2825062 5.041016 4.6472664 1.2256274 -2.8062813 -3.0700147 -2.053904 8.126268 -10.638269 -7.223884 -1.9935746 -5.0335793 -3.6595752 1.8198442 -3.9654844 0.61178696 -0.22810456 1.8677497 4.1693373 7.645104 -1.1635369 -0.676002 3.906785 0.20974955 3.4976954 -0.26887178 -4.7605968 -4.2095666 -10.300736 -6.9882803 2.0053499 -3.6790004 -2.9175105 4.7613373 3.1526213 -5.8366613 -2.3592358 2.9548175 7.09156 6.280626 0.12540391 -3.916972 4.8339076 5.3552074 -9.720373 0.6973125 -5.4172244 -6.196609 -1.0631136 -6.825448 1.2317178 -12.899942 -4.8653445 -3.4799113 -0.72019416 4.860931 6.626978 0.5567034 -3.8723123 -1.2238051 10.856537 13.89604 -6.412174 1.8587973 -1.8411924 -2.8376367 -4.817005 -13.784829 -9.968149 -6.366258 7.210624 2.4983234 -11.224528 -3.5525656 -4.570178 8.287089 1.658393 0.08923019 -1.5122769 14.258383 -3.8952556 2.0714493 -12.545635 2.2942522 -3.6689777 -0.10399754 8.422118	Lythramine is a piperidine alkaloid that is lythranidine with the hydroxy group C-10 esterified into an acetate and a methylene bridge formed between the hydroxy at C-9 and the piperidine nitrogen. It derives from a lythranidine.
16490	2.0113263 7.905441 -2.1074393 -1.365915 -4.9225225 -9.276926 -5.957221 -1.0893819 4.559919 11.375637 8.256418 -6.3286896 -4.557781 11.602273 3.8151913 1.2104626 13.912073 -3.4653726 -15.998288 7.200131 -7.0146523 -16.222088 -7.2789054 2.3336596 -7.8123097 1.8570946 0.24379057 11.311175 1.6454152 -8.83007 -1.4327102 -0.4179893 -0.30757195 8.742009 8.494535 1.7039448 -0.5417352 8.575801 -6.5088997 -1.3561327 -6.23618 4.7996593 11.373946 -7.2707653 -2.5831993 -2.3632715 1.0324311 -1.7070549 -3.0171096 5.056273 8.296293 -5.257331 8.114106 -1.296777 3.600432 9.350857 -1.6312577 4.4992323 -3.5463524 -2.489522 11.3644495 -4.8753223 -3.6372817 9.989807 -4.59085 -3.9564903 5.2499614 7.357338 0.9059189 -2.3475704 -6.638724 3.27349 -9.820685 2.603805 4.232707 -5.700019 -0.6206333 7.339667 4.7655115 4.507943 -1.0841969 -3.211767 -1.6200733 7.105135 2.5846422 -8.588307 7.4359064 -1.918772 11.599916 -2.7797773 2.9869833 -2.074645 -1.5764037 0.5484847 -3.4997854 7.075652 3.3313444 2.0711129 -6.3452744 -3.9431663 2.1210055 -8.063849 -8.049808 -1.3069041 7.6112947 5.113398 -4.9578543 -6.3965397 -5.383594 10.69571 -12.11415 2.5359921 6.1000857 -1.6928773 9.46182 -5.0063977 -1.6484832 -1.0576664 4.5732884 5.4993167 4.6900854 0.7843094 -8.092371 -2.1966486 8.333169 -11.074798 9.651347 6.3577156 -4.9436436 10.242473 3.8652415 3.1772583 -11.518284 3.6770113 13.174277 6.242087 5.4244504 1.558326 8.928002 8.127885 -5.151445 1.2425306 0.44322297 4.0728245 5.405227 -8.144258 -8.856015 3.8632789 -5.258719 -0.587788 -0.502942 -4.526979 -8.556689 2.1914952 1.3911755 -0.60235643 10.333134 5.7519584 4.768114 -3.310236 -3.8954198 0.9627545 -6.264334 -2.5145109 -8.77877 -2.5066533 14.204316 1.3856395 -13.7691145 -4.050049 1.9241973 6.176157 4.7383347 0.31795865 0.8683065 -6.273898 6.011043 7.798523 -2.4464316 4.027221 -2.7681801 5.4566 -10.383228 -1.389232 5.6104493 0.3494893 -10.387522 5.45963 4.097377 2.088823 9.986807 6.0031953 3.274482 -6.293522 4.5752983 0.35701987 11.429352 0.42685807 -0.29040357 4.696767 1.8153821 -0.92390347 3.2613542 7.3800187 4.695728 5.0707483 4.224159 -1.7366716 5.6199617 7.7480707 -0.217246 4.3859506 -4.372187 -6.4829926 5.153563 1.3235209 -3.1905162 2.0497928 -1.5971949 -0.15818082 3.1738582 -8.431527 -3.2318728 -0.6561477 -2.3102002 -8.537569 -1.3778434 2.8245988 4.208865 3.1861491 3.5298839 7.070511 3.606247 -4.629463 -0.15974465 4.6015744 2.269304 -0.15595283 -3.8296607 -11.877594 -4.0978518 1.6926602 -6.861089 5.9488764 -5.276688 -6.139222 0.53332126 4.8602915 -4.8365774 -8.041729 3.4501219 2.3539503 -3.442371 3.1885889 -0.2218602 6.2863984 4.500315 -2.139436 3.0575814 2.0782208 -7.8950415 -0.7350507 -4.2908874 2.817212 -3.9319124 -6.470303 2.7521956 -3.4214072 1.9333127 -5.8239164 2.325413 0.8222855 -4.658006 6.503379 12.643782 -0.49500394 -1.7847121 1.2139354 -1.0043554 -4.8651233 -9.435388 -3.0501277 -0.8659716 4.7592993 2.2885933 -6.1248555 -11.288093 0.8469074 7.912632 4.899212 2.4860373 -3.1651413 16.049238 2.2902024 -3.9901721 -12.017818 5.341762 -0.26062346 4.281934 7.4794264	Flumethasone is a fluorinated steroid, a glucocorticoid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane.
40692	-0.55940545 8.409434 -3.4233727 0.65709037 0.81349206 -2.5658073 -13.778294 -1.2326624 -5.708049 6.1929 9.317537 -5.215966 -3.488153 13.021894 -3.4478858 3.86741 9.907299 -2.4963884 -12.294598 7.3684397 -14.714507 0.7118379 2.2332797 -6.564257 -7.428311 0.3988828 1.5187541 7.2486773 3.689652 -0.065246575 -2.6177745 4.9777894 5.121464 8.657081 0.45581457 2.0498593 11.638614 0.66363084 -2.7698321 -2.4527802 -6.1717844 -0.6150471 1.0962222 -3.4138842 -6.0428963 -3.5732746 8.576483 -5.283938 0.42857295 0.3971871 6.977031 6.171096 5.6121407 -1.4530323 -2.356367 5.4177685 2.135287 -5.3957524 -6.6089945 -3.0821826 5.1735215 -0.29860318 1.8449413 2.016212 0.26750624 0.46563238 3.0707269 2.962308 3.7487066 0.71971667 -4.454951 7.882067 -0.529937 -0.70462596 -2.7096543 -3.9927816 0.5324803 6.7364397 12.635398 0.8449478 6.881099 -4.242181 0.20285058 1.1672304 4.7842546 -6.6679616 3.8053906 0.1864126 14.404145 -1.6074913 -7.6383343 -14.40884 1.5054512 1.2768173 -0.62654644 5.7712126 1.9125946 -1.2584434 -6.677914 4.670959 3.280501 -5.1555285 -1.2039168 -2.6171007 0.23154524 4.8095555 -2.0999968 4.6833353 0.21719427 7.1562304 -6.982123 -3.6692123 0.38222104 -3.5501673 2.4117072 -7.9330764 -5.889211 2.506011 3.0120265 3.9200053 5.870922 -5.790838 -10.95277 -4.9048514 4.57783 -7.9995165 12.790315 9.182417 0.48361525 7.8900943 6.3431716 -3.1377435 -16.653324 7.486499 11.623668 6.499522 0.5054719 -5.9673734 1.715677 4.5511045 -1.9766083 1.6491209 5.866573 12.976864 9.946434 -12.714483 -6.460429 8.960078 -7.8252516 4.7379565 1.7772212 -7.3172307 -8.278526 6.3976183 -2.9454837 -4.3289514 7.558902 6.1017733 0.9886011 -6.515073 1.8238672 -2.0099204 -7.8503294 -2.1709294 -4.762349 -5.7482944 14.143405 -0.04579937 -1.8996804 -5.153805 -6.7404227 -2.1592731 12.57291 -3.1615872 9.663773 -8.122004 7.35634 1.7217262 -3.6671276 4.6167684 11.381391 1.7891983 -2.6723967 -2.54336 12.02388 -1.1683533 -7.6853275 1.6347464 3.8108482 3.5501223 16.40666 3.8217466 1.10297 -11.543475 -3.0606632 -0.9018308 2.4955978 -3.67765 -4.2888093 5.1923165 7.4692683 -1.0198839 3.2917113 3.097445 0.32543904 5.8800306 -4.7090473 -4.714052 6.794563 5.5067573 -1.2469276 6.619047 1.3847342 8.3555565 10.568589 6.197782 -3.5674496 3.4504964 -10.040436 -2.0586748 9.066606 -12.332967 -7.267072 -10.109873 -7.4484253 -4.4783697 2.5814192 -2.2177868 3.4235828 -1.4215364 2.943793 14.788989 4.797812 -2.802987 -0.26444468 4.8209524 -3.0526066 6.6352105 4.220842 -3.0441992 1.2339406 -5.1521783 -4.1439004 8.826704 -0.8324406 -0.16827847 7.4804506 5.760298 -9.508789 1.2950706 5.202002 11.593307 12.55947 0.16506965 -11.510769 3.3302298 4.7428017 -10.668822 2.14715 -5.5537214 -5.969045 3.3232813 -7.008343 3.3120177 -10.664628 -5.200557 0.4762996 -2.3424911 5.188535 4.608856 5.321512 -1.0795853 3.0932279 5.8518076 20.169106 -7.561438 2.1387346 0.25009182 -3.7681706 -5.2133827 -12.212992 -4.886543 -11.455326 7.0303264 5.2456274 -4.253988 -4.07481 -9.509832 1.7334764 3.2654657 5.1383953 3.5314455 10.411799 -5.1563387 3.1149628 -10.865457 -0.24230932 8.376016 1.3928764 4.939279	(-)-(11S,2'R)-erythro-mefloquine is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (-)-(11S,2'R)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has a role as an antimalarial. It is an enantiomer of a (+)-(11R,2'S)-erythro-mefloquine.
46931126	-19.249271 42.4105 19.488844 -4.000307 3.0282547 -119.17015 15.495681 -6.5523424 73.868126 25.06277 -4.6440754 -26.380806 -64.99681 49.263126 35.54263 -13.784917 36.7546 -54.055706 -150.73645 69.25533 -38.619 -95.061386 -65.96948 -24.998552 -57.533764 15.3432 10.415983 39.29857 12.519379 -37.068203 16.613789 -10.602823 14.51437 53.39328 109.283295 -4.0246964 -31.470291 63.58036 8.694992 -1.3072456 -67.51774 25.339317 -15.075199 2.8512535 -15.901945 -5.6767583 -8.476864 39.99799 -1.904056 130.66167 42.987587 -20.781878 63.200832 3.6648662 98.36232 5.113556 -27.490257 62.345524 -25.581264 -8.072436 25.043987 -43.252365 3.454069 35.96853 -37.787086 -0.724283 27.238804 28.664274 -1.9812498 -48.817997 0.46810913 25.422619 -69.63524 30.133366 0.57214534 -43.004395 -109.91241 70.11831 -2.4843886 20.128191 -65.7243 -39.703083 -31.191248 20.260956 35.57976 -16.057232 51.771767 10.882352 47.042023 -22.444057 -12.136315 -0.7515148 -4.330445 19.109646 -14.585915 -29.588568 49.135475 18.402983 9.125766 -25.726862 61.90586 -11.87875 -81.044426 -1.2041032 61.253296 29.358765 -8.795437 1.4651663 5.3851886 31.371714 -47.57951 41.030384 23.862186 -10.529659 89.58664 -59.196526 -22.748507 33.11896 63.873142 45.865307 56.28543 23.273863 -64.75002 -22.99339 40.983757 -125.34837 104.65428 45.593056 -81.29599 47.72913 -2.1215746 20.748634 -79.359695 105.24221 130.0959 29.712626 29.846766 -23.539934 89.47597 87.28889 -51.9875 -3.5162935 18.240038 22.913033 129.14128 -40.655785 -46.89567 98.52837 -79.836685 11.772613 51.57874 27.722883 -56.00314 25.814688 -2.9451418 31.91184 112.19264 57.97655 118.29993 -30.163675 -111.861336 10.098914 -50.6681 1.2173891 34.514362 -13.589042 169.91331 50.35093 -69.93542 -3.8798397 52.436184 73.09064 44.047237 -9.238071 -21.048124 2.087387 70.98969 74.993645 -19.012796 -13.468527 -69.474655 14.360888 -60.325935 -0.03453336 3.0445867 -26.673435 13.61334 -46.069035 22.130901 -5.7241106 36.712444 33.459503 17.019753 42.740887 10.617848 37.958504 9.680386 3.1500237 14.100389 15.425492 7.967423 -7.714951 34.624474 86.82676 32.752254 -3.265536 -17.464245 6.6186466 -4.1651983 47.961426 11.403933 -20.033686 -48.099964 -26.951578 -33.931885 51.716217 -6.6684732 2.9137306 22.833944 -35.510956 -14.570902 -8.046855 0.32964772 55.132442 -25.15551 -59.85586 -60.558933 18.87713 30.90881 29.509514 0.3699267 16.843195 19.254187 7.414326 -15.974725 8.618542 65.428635 -6.680646 -86.57153 -40.02535 -20.754211 -6.325838 -4.726687 -14.818373 51.782246 16.576279 13.408638 -44.75955 -14.378074 -20.825377 21.712402 19.341017 -40.68956 40.586933 39.220745 53.038654 0.940129 -88.71392 -36.6127 29.472212 -48.846535 -32.91486 11.937504 -9.921867 12.840315 -22.040693 40.910492 33.91304 63.126427 -11.164164 7.4027057 -4.2600656 7.3867855 4.316761 91.65069 79.07019 -12.248843 -40.157547 43.69345 40.224144 -0.55043185 -20.279217 15.535109 8.20625 57.08381 -53.320248 -38.95044 -28.228945 75.92483 20.153152 25.215477 -37.809643 104.3433 -13.251 23.442434 -90.075516 -17.33137 -26.978703 46.75073 20.123365	[3)alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->3)-alpha-L-Rhap(1->]4 is the amino hexadecasaccharide obtained when four molecules of the repeating tetrasacchride unit from Shigella dysenteriae O-specific polysaccharide are joined via alpha-(1->3) linkages. It has a role as a hapten.
83170	0.32226804 -0.13309525 0.02281852 -4.2531605 -4.098134 -4.05239 0.25279495 1.4645803 -1.1510422 1.3012818 3.5711665 -3.0969512 1.2155169 0.9515216 -0.35860732 -2.1367962 3.730077 -1.564592 -5.5588803 1.6513869 -4.257512 -2.9709015 -0.16619384 -4.588155 -4.1900144 -2.8853319 3.3508775 6.077909 -3.2881923 -3.2415245 0.99400985 -1.5771205 -0.2599358 6.3530264 3.2106795 4.227456 1.7638246 1.3059998 -1.1366295 4.1646237 -0.19459455 0.6166404 -1.294288 -3.2172801 -4.432078 -1.6364785 2.845787 0.114258364 -0.2794432 4.879358 4.6520467 1.2099087 2.0220006 2.046951 3.6261714 2.9170227 2.1544251 0.046819292 -0.8408812 -2.3298182 1.807371 -4.665703 4.2039604 5.842611 -3.1154037 1.4904815 4.7099094 2.2510521 1.5615712 0.69626004 -1.0291338 4.9615846 -6.3062572 1.7125082 -1.6030867 0.22454473 -5.16643 0.31730217 2.1979604 4.3169336 -3.86058 0.84822065 -0.77383643 4.5887833 2.6924555 -3.9557009 0.19379216 2.1805253 5.3409777 -0.42206448 -2.0457094 -0.7415727 0.47221732 4.002125 -0.41925037 3.6239743 1.8013111 2.6482356 -1.0862672 2.0316687 1.2171645 0.37284938 -0.08598653 -1.8264369 -0.74002194 -1.6877718 -4.5437207 0.4784081 -0.062190287 4.977152 -3.938617 -4.8834715 -5.6061664 -0.7988602 -2.3152719 -0.19231477 0.67507505 3.3325634 0.8015464 3.357615 0.5524768 0.37506753 -0.010256913 -0.7372093 0.5235437 -5.500021 6.7877398 5.8252006 -0.2989201 3.6798313 5.6547856 -1.1278933 -5.218743 4.1917934 1.4942435 -0.83782166 -2.2023246 1.9594373 7.252633 0.95299906 -4.334019 -3.177217 -0.8060833 3.0550377 6.142864 -9.365534 -2.4079652 2.8430207 -4.1639605 0.15557551 -0.6468791 -2.6364195 -5.651539 4.4657435 0.4060366 -0.79116213 0.0882391 2.4828663 4.5180507 -2.2108755 -4.1474333 1.0072725 -3.0160875 -4.687103 -1.4536113 -1.2998801 7.0705347 5.0906177 -4.0124702 -1.4170392 0.6626805 5.6214643 0.73295355 1.6864107 -0.4963436 -3.8504708 7.2538776 7.6865506 -6.379001 -5.5517287 5.092959 -2.2123208 -1.9286382 3.4954128 2.1952631 0.89491093 -3.066148 2.6853776 1.0893248 4.1385183 3.3007436 2.9818478 1.9218395 -3.8652024 2.3556397 0.44765607 1.7943834 -0.18217345 1.5267631 0.8098264 -2.441748 -0.85720056 1.0212176 3.549649 -3.3738587 -0.21000633 2.1723406 0.91101956 3.1742687 1.9015579 2.4132693 -0.93957067 -1.2022586 0.043332405 1.2210282 3.0435898 -4.040179 0.86179405 3.11992 2.0874157 0.62128466 -0.004926443 -2.8332632 0.8939309 -6.9624214 -0.36262357 -0.47877362 3.0848105 -2.1426322 2.936935 2.348863 3.559596 -3.8477716 -1.5721647 2.2840502 1.2833525 1.9216627 0.16414993 -1.5825429 -1.0056989 1.143248 3.812246 1.9653324 -2.1511335 1.4785777 -0.35310498 -0.3295816 -0.79847556 -4.0054884 0.6975448 3.077691 4.3381553 1.1966318 1.2555461 -3.1398318 -0.6756799 1.7213366 -1.0571628 1.6583884 1.937466 0.85062546 -0.17730159 -2.021436 -1.4747024 0.15528944 0.6095133 1.6106483 1.4294882 3.4721148 -1.3199863 0.56336254 -2.8191092 1.0708678 3.2657914 4.618651 -2.996581 -1.4530774 2.0831778 -1.3528473 -1.0407097 -6.4840703 0.9885317 -3.7473955 2.3995566 4.691897 -0.021167913 -1.0367138 -0.51025295 3.6410165 1.363376 7.498766 0.28346664 5.8871655 -5.1110125 -2.7089264 -6.133826 -1.0129948 2.9322493 1.779105 1.3073251	N(alpha)-t-butoxycarbonyl-L-leucine is a L-leucine derivative obtained by the substitution of a t-butoxycarbonyl group on the nitrogen atom. It is a carbamate ester and a L-leucine derivative.
7019936	0.17344846 1.6157768 -0.69738024 -3.3084257 0.06129334 -3.5579948 -0.8706273 2.0592632 -2.4109116 0.8527787 2.0630345 -4.0744433 0.78913105 -2.037797 -1.4258366 -2.628968 -0.454005 -0.81348264 -4.447015 2.5521111 -3.2834008 -3.3260589 -0.987635 -4.0299335 -1.1580545 1.5663502 1.9462689 1.3443502 -2.232698 -4.018239 0.020132303 -1.7988226 0.29837766 3.5454779 1.6099831 2.7187917 -0.48491058 3.7235699 0.87348956 4.569305 -2.3254137 0.18846184 -0.93938994 -0.55601716 -4.438467 0.31374705 -0.2992931 0.7954593 -1.0560912 2.8871863 2.4825304 1.3628838 0.32442605 2.7241645 1.4073602 -0.35902566 2.1451285 0.15592407 -0.65414107 -2.1308408 -0.42281532 -2.6796997 3.5898833 3.4442067 -2.0021858 1.5386384 2.132083 1.1818049 -0.44813275 1.153237 0.73116326 2.2523894 -3.4619923 0.10926319 -1.412028 -0.3297459 -1.6346774 0.06867668 0.49005836 2.3612623 -3.1765223 -2.431231 -1.3609893 3.1160626 2.5789094 -2.1230555 -0.5531583 1.8285165 2.4409516 -0.37229526 -0.6144927 0.7654589 -0.3748235 2.298325 0.17315787 1.046169 0.8053503 -0.732528 -1.0836794 0.4765985 1.7556305 0.66667295 -1.9598271 -1.5251526 -0.6699408 -1.0953385 -0.934114 0.14643216 -1.0087306 1.9672065 -2.1358523 -1.6956288 -3.2642136 -0.3675403 0.83773124 -0.6862674 1.4979107 2.7024012 0.7174387 2.8458295 1.5284402 -0.49460262 -2.7262735 -0.3864616 1.3960202 -2.8029418 3.5411296 3.415298 -0.4310951 1.0724922 4.6705494 0.34175095 -2.4694915 2.718107 3.4239013 -0.7704069 -0.5360985 0.2604373 6.2819953 0.32820842 -0.624826 -1.1086292 0.14755128 2.4289033 4.1061025 -5.048922 -1.5927585 2.8346138 -2.5085514 0.7409171 1.2533576 -0.5849829 -2.7486053 1.2754627 -0.374107 0.44006705 3.9734857 2.8422713 3.1484008 -1.7076358 -4.5358605 -0.08845095 -1.723549 -2.688336 1.4583075 -3.322283 5.403065 2.1694367 -2.5775216 0.24740767 -0.9873539 2.3437982 1.6728159 0.76403195 -0.48994428 -0.5387571 5.8419104 3.9753983 -3.7645311 -4.965686 2.6462278 -1.0754671 -3.0736988 1.0363035 3.5349848 1.6994113 -1.7582283 -0.38514218 1.8078887 2.2128522 2.9057748 2.9651651 1.0822763 -1.719252 -0.94284767 0.8624901 2.3665617 1.6255734 0.9127128 -1.2555959 -2.728466 -1.506655 0.9731848 2.2652514 -0.88445204 -0.832691 2.214899 1.1775725 2.1802728 2.1313198 0.84215224 0.90599084 0.7673788 -0.9609089 2.1752696 1.1308886 -3.0990198 -1.0288312 1.7385979 0.16134965 -0.6674628 2.4532447 -2.4584637 2.647923 -4.520284 0.78892344 -1.7673707 1.7297127 -3.4399772 1.8220237 -0.28693858 1.5722773 -3.2256744 -2.5066485 1.4751494 1.4456582 2.5527472 -0.44594014 -0.6221199 -0.512353 1.4388323 0.69019943 0.21354187 0.29026026 0.75409806 -2.1916409 -0.17130214 -0.8205254 -2.4330318 0.65945065 3.9611194 1.2827995 -1.2706567 1.0164427 -1.6159507 0.12142083 3.4722385 -1.7834376 0.6793436 -0.8304467 0.79693896 -3.3341076 -0.8816138 -0.57516813 1.0440842 0.6121963 2.4017382 1.4715327 3.267474 -1.436139 -1.1841065 -0.04899525 2.3480542 1.7150537 2.6247754 -1.1294057 -1.3060018 -0.008398041 -0.5369648 -0.8101825 -2.9996703 0.20034774 0.74428725 1.1139835 3.308462 -0.5140106 0.89551204 0.68978876 2.2793844 -1.4052596 5.562448 -1.393757 2.9840999 -1.4542758 -0.8537668 -4.2516165 0.7018784 0.77282363 2.1855943 2.577038	N-[(2S)-2-aminobutanoyl]glycine is a dipeptide resulting from the formal condensation of the carboxy group of L-alpha-aminobutyric acid [(2S)-2-aminobutanoic acid] with the amino group of glycine. It is a dipeptide, a glycine derivative, a secondary carboxamide, a primary amino compound and a carboxylic acid. It derives from a L-alpha-aminobutyric acid. It is a tautomer of a N-[(2S)-2-ammoniobutanoyl]glycinate.
7019106	-0.8556758 2.2011533 1.0604906 -3.6364849 0.57020783 -8.399562 -3.3139489 3.3841834 -2.2047424 2.345969 7.0951896 -5.5952306 -0.28955746 3.0567753 1.8715203 -3.9360766 -3.2443914 0.37050053 -6.507065 3.2450964 -8.246038 -3.6637027 -3.0549881 -6.2494574 0.232939 0.30512834 0.75444293 3.992149 -4.251613 -2.4129314 -2.405116 -4.246985 0.48902854 2.7224622 0.6015477 2.7243986 0.08629573 2.973955 0.13005848 1.9992511 -2.1404293 -1.7083418 1.7307618 -0.19103733 -2.8768613 -0.74727285 5.236245 -2.0875773 -3.5772913 4.3171287 6.587019 1.3330731 3.874422 3.955184 -0.31721056 -0.009562299 -1.8804088 -2.5280478 -3.9885736 0.024214182 -0.23784503 -0.11440849 -1.4695432 -0.07052465 -3.1347027 2.7399437 1.0543627 -1.2235205 1.5962209 1.0053896 1.216197 0.9992287 -0.9387993 -0.045053124 -4.021046 -1.7599951 -5.17601 3.6583974 3.0838325 6.1515574 0.34218872 -4.245289 -0.25519753 -0.23114221 0.026635647 -1.9280819 -0.16852112 3.1257155 2.9362476 1.4037027 -0.47230148 -1.7892866 -2.9841056 0.9219368 -1.7576258 1.0634285 3.7784007 -1.4639624 -4.917726 0.7975707 -1.8261238 0.060869474 -5.2250867 -1.61478 1.2001624 -0.19869512 0.019796818 -5.1281166 1.2174077 1.666909 -5.3287554 -3.390158 -2.0761495 -0.94248575 5.0012016 -0.537897 3.75305 0.26136193 1.7910109 4.5701528 4.1512938 -1.3453925 -5.48754 -3.6020281 4.442148 -4.529806 5.115144 4.804626 1.2376603 -0.349415 4.967306 -0.28112215 -3.6660905 2.113794 2.5211596 2.0533752 2.0700366 -3.995554 3.4661722 0.9918566 -2.4447653 -0.10936744 1.0162619 3.5450265 9.2175045 -3.554917 0.33624983 2.9250128 -1.8207517 1.065639 5.116885 -2.0364718 -4.9715443 -2.8219929 0.43940222 0.9396356 3.630141 0.2869602 1.3010299 -1.3509958 -2.6969745 1.2554398 -2.4752219 -1.8702797 3.6894 -5.4725633 6.427284 1.2504328 -4.7189994 0.09681614 2.012248 2.1971529 3.4173508 -1.9543108 1.3500704 -2.18302 6.5440564 2.2197766 -2.875409 -4.262863 5.4560027 3.6469553 -4.6408486 -0.009603223 2.2867267 0.5604288 -3.89756 2.0615914 0.91972196 2.1466336 6.447079 4.1175227 0.9059469 -0.7646763 -5.7846813 -1.5806061 1.8489993 1.4784988 -0.24523313 -1.3416818 -4.0188656 -6.705261 2.7319193 3.5622973 1.1977075 1.425241 0.5148469 0.22827967 4.278877 4.7355337 -3.356831 1.6844293 -0.79840285 1.4084522 2.8671012 0.9552038 -3.5726528 -0.30564874 -0.51512164 -1.4504707 0.17976993 -2.8632169 -5.3946376 -0.11167024 -5.254157 -1.6592606 3.3977036 -0.2860935 -0.8667821 1.0309529 -0.16950932 8.137898 -0.2500016 -1.3657773 0.7822237 -0.954735 1.8550632 -0.32002223 -0.54555327 0.7772815 2.7698183 -2.3584852 -1.3365566 -1.4515735 0.24843164 -2.242911 2.7046478 0.31008217 -4.417853 1.96456 1.0180103 4.694392 2.4870362 1.0756495 -4.8928866 -0.1668493 2.6838171 -5.844641 2.306643 -3.109483 1.000489 -2.7106998 0.30650884 1.5309025 -2.4343448 -0.8642838 -0.20176864 2.370217 3.1257417 3.1389537 0.44795534 -0.99776614 1.4232143 7.953 9.592336 -2.843975 3.739741 1.5738318 0.00078733265 -2.1009536 -5.127978 -5.2908497 -6.3684916 4.263713 6.979407 -3.135943 3.6903188 -0.40780818 5.7301 0.4221053 7.553784 0.80583835 5.48304 -3.261201 0.42017877 -3.2165263 -0.93215626 0.020170465 4.157308 2.8860562	O(4')-sulfo-L-tyrosinate(1-) is an L-alpha-amino acid anion that is the conjugate base of O(4')-sulfo-L-tyrosine; major species ar pH 7.3. It has a role as a human metabolite. It is a conjugate base of an O(4')-sulfo-L-tyrosine.
86289675	-0.21300873 26.529552 6.801039 -7.082052 4.8505564 -43.326057 -7.6121054 6.368485 18.524076 12.8846245 7.8386507 -20.207434 -19.86406 19.192913 6.2405868 -11.755521 14.634833 -13.843753 -62.590782 33.293842 -27.631245 -31.266285 -28.909872 -26.011694 -29.12286 13.009157 7.834402 21.84342 -0.61316097 -18.958485 2.4199824 -5.043263 8.185172 30.75534 39.614166 4.019344 -2.8074474 33.09453 0.023145854 3.4651453 -30.069706 0.5725978 -2.3480155 1.6099406 -19.203428 -1.9628141 1.6870745 7.812114 -3.4021673 43.126476 23.90288 0.22806834 24.794453 5.5375795 32.395054 -0.0086873695 -2.1953826 12.242026 -10.356865 -9.774848 7.8220387 -23.052376 4.2436743 21.367128 -7.246012 -1.0721583 9.856518 7.1343436 3.0223713 -11.227681 -2.4170525 14.892493 -22.081621 13.55164 -3.936762 -14.690375 -31.457428 30.962784 4.327161 10.2491665 -21.775743 -20.052116 -7.9392595 12.54556 15.502096 -10.698836 23.625614 13.558696 37.360325 -17.405321 -8.205944 -4.838187 4.297991 4.9022007 -6.081268 -8.95309 19.268854 0.57570696 -1.4701039 4.2616544 26.723978 -0.17763382 -31.288795 -3.7974262 12.488064 14.669473 1.0340447 6.479316 1.2396082 24.645885 -19.867083 14.963603 3.1094 -6.6567335 32.48482 -23.22953 -15.421675 13.234437 25.646294 24.842028 29.934673 4.999177 -38.27419 -7.241857 15.308313 -54.44654 46.507404 28.72916 -22.034504 25.139639 16.425383 -0.57516044 -35.668507 41.451717 57.579014 10.372754 16.639997 -4.5982146 41.796253 27.086937 -20.065466 4.7298536 12.214669 21.483608 58.231514 -34.94996 -24.402555 48.984375 -35.23639 8.31287 24.408281 3.2861462 -22.704796 12.481794 -11.171976 15.10741 46.361633 35.01146 48.802338 -13.740645 -45.0467 -0.10438385 -28.348387 -7.1015906 15.90168 -15.149364 74.331375 19.697514 -25.175385 5.515537 12.596853 20.872787 26.613836 -7.6368184 -2.8189304 -4.882019 40.475006 28.18593 -17.165638 -11.744245 -11.309242 9.009086 -24.331089 0.5460216 17.982597 -0.50607795 0.5056419 -12.415341 12.2415 8.050464 27.77578 22.077337 1.3490989 4.790814 -0.23888165 14.206356 4.146097 4.812759 7.1115 8.548767 1.1169026 -5.044971 15.048205 32.58643 12.182035 -6.2523985 -8.039687 -0.8691361 1.9575865 22.71635 3.0095706 -2.8282974 -8.004889 -8.886141 -2.2640412 22.634153 -15.129034 2.6993475 7.551158 -13.886774 -1.0884861 -8.153954 -8.437744 16.151285 -28.449533 -20.536345 -21.250196 3.7296405 6.8292637 14.223529 1.3126993 15.813268 3.7165637 -5.337732 -0.87420857 7.9723134 30.411854 5.6418114 -28.140263 -12.088498 -4.296807 -12.161874 -4.805282 -1.2329421 19.601772 3.2242284 10.193813 -14.935816 -15.778175 -0.16789843 17.360987 13.500406 -0.95352054 12.186868 4.7961445 17.155525 10.382211 -42.05537 -15.954238 -2.3188367 -16.607592 -17.669838 0.57858264 -1.6253629 3.8523872 -16.221691 15.903787 5.3670554 26.566336 -7.006341 -0.66306573 3.2484705 6.4099245 4.4704075 49.347504 28.094099 -5.513698 -20.00848 11.484239 5.607906 -6.357442 -8.025801 -4.5902042 4.069115 31.454678 -17.02695 -15.546607 -10.211407 28.039387 9.692127 20.23768 -9.883247 45.045273 -6.39219 16.10998 -41.490948 0.66689247 0.45930934 19.476023 15.071668	Beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->3)-[beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->5)]-alpha-Darabinosyl-(1->5)-alpha-D-arabinoside--copovidone glycoconjugate is a copolymer of beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-Darabinofuranosyl-(1->5)-alpha-D-arabinofuranoside and copovidone and comprised of N-(2-{[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl]oxy}octyl)-N'-[(1-vinyl-1H-1,2,3-triazol-4-yl)methyl]pentanediamide, vinyl alcohol and N-vinyl-2-pyrrolidone units. It contains a N-octyl-N'-[(1-vinyl-1H-1,2,3-triazol-4-yl)methyl]pentanediamide-functionalised copovidone group. It derives from a copovidone macromolecule and a beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf.
13560750	2.4406266 10.195717 -2.580194 -8.156825 0.101244286 -5.060408 -11.360993 5.2330265 -5.779921 2.4889572 9.375008 -8.7578535 -0.6664717 11.0746 2.4356751 -3.0055182 6.4971104 1.8450098 -11.76886 7.3870325 -5.448075 -0.7822521 -4.854334 -10.472969 0.006716028 -0.17253439 0.74814487 12.370098 -5.2938595 -7.105709 1.7720889 -1.2697532 0.8314915 6.6274805 0.6177181 6.650394 3.8218527 6.247891 -3.3504167 -0.7854788 -5.3149953 1.2869066 4.571741 -5.5308123 -3.2813396 -1.6731756 8.172967 -6.687643 0.10119884 3.727804 8.543299 0.09913677 3.6779344 1.9832116 -2.8077543 -1.0403094 -0.79308224 -3.6430638 -6.2082896 -2.1815562 1.8574964 -3.4138227 -0.35347718 6.2953267 -1.5522165 1.1263797 -1.0217 -1.4255059 0.4821529 4.0199924 1.3158834 2.5647922 -4.032839 0.19508462 -3.1488478 -0.27696455 -2.8379135 9.84394 9.6252 10.857933 -3.575886 -6.892497 1.9953504 3.8829765 1.137931 -5.999492 2.4307647 0.11157796 14.410017 -5.29161 -3.9875998 -4.858009 -0.9906636 1.7752606 -0.5445039 7.0371833 -3.0809603 0.43926644 -5.8948345 2.9531827 -1.511798 -7.875525 -8.47906 -4.2436185 1.8883173 1.7730289 -1.2795991 -7.518757 1.0188953 5.212565 -3.547168 -4.6861973 -7.1833496 -1.2229301 10.730761 -5.4274583 1.1895009 3.5217423 1.2010502 6.4073415 2.5386078 -0.48157793 -6.30044 0.8060058 9.036084 -12.06362 9.71145 9.269653 0.07654819 4.680383 7.3978653 0.20542079 -13.95798 7.3672385 9.634735 2.3067126 -1.4082032 -1.2199423 6.556501 6.4202685 -4.190523 -2.2866292 -0.60491717 4.539233 12.679437 -10.63079 -3.9516778 7.706063 -7.023095 3.1198874 8.616712 -4.2849865 -11.419445 1.7893403 -3.0448456 1.2773459 4.9769464 3.9390516 5.9599934 -7.966642 -6.9086204 -3.0573616 -11.86471 -5.325801 5.261357 -6.881562 14.077966 7.6378765 -4.099088 -1.2958465 -0.42871344 -1.0437278 8.029183 -3.1481912 3.4315903 -2.8873727 6.8366795 5.614945 -10.032884 -2.3021975 9.419549 1.212604 -5.762841 1.6819925 5.840556 1.4909335 -5.2996335 5.6291194 -2.500747 4.608843 7.884294 -1.5255715 1.2158978 -3.6768355 -6.756 -1.6744509 -0.7205469 -1.632448 1.0404514 -0.0074558705 2.6644106 -7.343098 1.6964679 2.9944801 2.046728 1.9519135 1.5235853 -3.3258755 4.4723253 6.0580378 0.7006601 5.016264 1.4329278 2.6188228 5.4680486 -0.37601072 -2.2769587 0.93897724 -0.22799778 -1.9640203 6.560122 -6.910132 -8.581369 -4.0112348 -11.980151 -1.7784094 5.952288 -2.068027 -1.4776846 -1.851903 1.4282677 8.433093 0.11245474 -4.8044477 0.031770267 0.5624696 -0.8138064 2.1750507 -0.5117647 -2.4811552 2.9985633 -6.555124 -5.5884843 -2.463679 -0.6517764 -3.1720116 2.5385196 1.1054118 -6.567792 5.687409 5.9867525 8.456953 9.559898 -2.0633368 -6.685978 -0.5525183 5.315741 -5.9235797 -0.027412167 -9.095786 -1.1490649 -3.768619 -5.2817507 5.404382 -5.368384 -1.2820913 -4.1087112 -0.4137194 1.7890753 3.982826 0.6880609 -1.3649292 0.24119608 6.5249014 14.193531 -5.66447 -0.6160008 2.0598524 -2.7170286 -0.8252614 -10.709817 -6.2145023 -7.4597096 5.8181205 6.941688 -3.1175888 4.7917194 -0.04589212 6.0367455 -2.2815967 2.9866583 -1.016147 12.993901 -7.035348 1.74818 -9.494066 -0.58745176 0.9304483 0.39742053 6.163049	(S)-ranolazine is an N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide that is the (S)-enantiomer of ranolazine (the racemate is a drug used for treatment of chronic angina). It is an enantiomer of a (R)-ranolazine.
9916590	-3.978001 8.82199 1.8020595 -2.74436 1.2858157 -23.583 -4.2701006 3.1388128 8.887136 4.413045 5.945238 -13.018534 -7.5896254 17.836449 11.048896 -2.9343174 9.598333 -5.6936345 -30.42488 13.253882 -8.322792 -16.081995 -7.2080536 -9.73761 -4.3105426 1.6928562 0.20795393 11.555848 -1.665529 -6.008696 0.877042 -2.3156645 7.7247906 10.356208 14.309882 3.046123 -2.5695207 8.756062 3.3444295 -2.218787 -10.633701 3.1136212 -2.8117642 -5.748677 -0.21200597 -1.3012859 8.027456 1.5199697 1.1515329 23.804968 11.334741 -2.0624044 10.079927 4.0821958 9.289645 2.3540895 -10.390488 1.6198581 -6.413323 -2.5243819 -0.5220358 -8.705725 -1.5627334 4.4395914 -4.326402 -1.1892532 3.7132833 6.6485753 -3.2356126 -1.8786803 4.218972 2.1591132 -6.220444 4.7181315 -2.0025096 -9.393253 -18.778046 19.875145 6.472086 7.953381 -4.122124 -10.500043 -3.1082036 1.2750355 3.9714758 -1.8581238 7.768769 -0.49841815 14.614958 -7.300268 -0.8682367 -8.559497 -1.6911504 0.6658854 1.4174793 -3.4800208 7.1797986 4.0933003 -5.605759 -2.579238 5.9366474 -7.674177 -18.069761 -1.935728 13.947656 5.1175723 -0.21759348 -1.0054256 4.290515 -0.0181112 -10.473256 3.5927246 2.7392237 -2.9409003 19.411982 -12.162354 -2.5617416 0.92561215 11.229857 13.762819 11.613083 2.9017143 -15.115803 -6.19359 11.894492 -20.314056 15.361421 11.879906 -14.667155 7.510776 2.2945335 5.06815 -15.19652 11.347737 26.847374 9.4403715 2.7607465 -6.8652897 13.672924 17.70653 -9.115114 -2.584106 2.7173188 8.945611 27.713974 -9.773547 -7.1545362 12.577408 -16.967571 1.9171937 17.263554 -0.816548 -21.854656 5.1720304 -5.496107 7.0814753 19.634214 8.36786 13.016328 -11.72523 -15.241338 1.797754 -7.1504946 -4.30546 14.242904 -5.2895036 33.645054 9.556282 -9.24716 -5.5853057 4.9559336 10.7774515 12.982572 -5.3208394 -0.59754217 0.21719003 13.28952 8.472355 -5.8065276 3.9059608 -3.839883 -0.9172571 -16.88027 -3.4976525 4.228462 -5.44261 -1.9761815 -4.019369 1.9678187 0.39954326 10.7216 2.9793212 0.97883123 6.119041 -7.8748956 5.4373407 4.580477 -1.0249652 -1.1355252 -0.5391535 3.3677626 -10.2351465 5.7296567 12.970584 3.6445441 -1.7204328 -3.4197013 -2.1426418 5.2440734 8.733183 -0.13475007 5.1980977 -5.92803 -2.8538232 -0.88236177 8.113253 -2.2837138 6.107909 2.158711 -10.253516 -0.51985705 -11.682818 -5.291278 4.2577357 -8.392852 -9.411376 0.06929292 -2.5422962 5.985949 -2.7473779 5.38933 10.892898 5.826068 0.81996524 -7.2902718 -0.3341341 6.790401 1.3007318 -10.224296 -7.641759 -2.8312008 -9.690608 -7.489298 -1.096994 9.181959 0.18706676 4.3382845 -5.958341 -4.7833614 0.18635052 4.0130124 9.219872 -1.6698585 5.4963493 2.4970467 6.291416 3.3345234 -17.706491 -4.9312286 -4.155208 -6.1794233 -9.428755 -2.5176864 4.9863563 -6.9805923 -3.5640702 4.744983 4.1701403 7.9280105 5.344078 5.1195054 -1.9365222 -0.4950083 11.024895 21.739449 10.023682 4.549758 0.3943227 7.445912 3.5613086 -7.619111 -9.906004 -3.7094743 6.299696 12.918832 -11.511062 -2.1516354 -4.28267 17.05772 5.3793855 2.369879 -3.3627133 20.361744 -2.5347168 6.171343 -14.705832 1.9459987 -5.987911 8.380549 6.6101403	Isovitexin 2''-O-beta-D-glucoside is a disaccharide derivative that is the 2"-O-beta-D-glucosyl derivative of isovitexin. It has a role as a metabolite. It is a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin. It is a conjugate acid of an isovitexin 2''-O-beta-D-glucoside(1-).
25244550	0.7595277 2.184819 2.6780396 -6.073973 -0.9764503 -5.437159 -0.6504232 4.2827106 -1.8757902 2.186648 3.3131218 -3.3678951 0.18229243 -3.5921679 -2.51112 -4.9883347 -1.8550093 0.5640596 -2.8097632 0.91656667 -6.300485 -5.062244 -4.386011 -5.8236184 -1.0428667 3.959777 3.3860943 2.4498549 -2.6038797 -5.359317 -2.2230089 -6.49195 0.429111 3.9564004 2.7757921 2.1863735 -0.69868714 5.3492103 0.63110036 7.3750353 -2.5463955 -4.4132576 0.13404891 -0.4159152 -5.9265137 1.7091056 -0.22518514 2.012309 -3.3770356 3.6715066 6.055892 0.63151145 3.7388813 4.4527307 4.264279 -1.3367149 2.9966087 -0.9837594 -1.2704479 -0.14870706 1.0150323 -2.2772648 2.2910807 2.2173104 -1.3550273 2.2547371 2.3529322 -0.27043852 2.85495 -0.9527036 1.4968219 3.544221 -4.565653 -0.5103029 -4.42821 -1.0524025 -3.194649 -0.68862665 -0.5675156 2.9788008 -4.546147 -5.385964 -1.7303094 2.0999372 2.408737 -1.8403673 0.6118558 5.4051485 1.7060044 1.497884 -0.17213292 3.3001368 -0.4838637 2.1861234 -2.679769 0.55332655 1.602436 -0.6468154 -1.6898948 0.3511768 1.9458317 1.5161806 -3.479746 -3.4823208 -3.0439885 -0.76246804 -0.49684048 -2.6142397 1.1964102 3.8098478 -3.8996885 -1.3956815 -3.927824 1.9104943 2.3467767 -0.572306 1.9601996 0.15404812 2.4904392 3.1945505 5.6516266 -1.3699197 -3.8588624 -1.9547509 1.2497588 -5.378749 5.671313 6.5933027 0.5606455 1.7642483 6.0611196 -0.83428377 -2.9360888 2.985774 3.007986 0.098731 0.7538287 -1.0518552 9.817942 -0.6632583 -0.82591116 -0.5965886 1.912913 6.2807207 5.854912 -6.366864 0.42058808 4.29337 -2.8009293 1.244519 1.2653757 1.2605795 -5.0363636 -1.0964403 -0.24066408 0.29662976 6.126035 2.910425 5.964532 -0.56209546 -8.379817 1.908499 -2.2226846 -4.9790325 2.5882878 -5.9435716 4.2405043 3.1691654 -5.4699464 3.6133907 0.9099962 3.6640766 0.18858713 0.492139 0.48034543 -2.5337908 6.756452 4.8021765 -3.8915043 -8.544178 5.3235445 0.061027043 -3.1027238 2.861219 2.7900453 0.6585387 -2.8201094 2.0308106 2.218245 5.179356 5.478057 7.9345837 -0.6515685 -1.047957 -5.2311964 0.99578154 1.1776271 3.868627 1.5950881 -1.1680602 -6.3244247 -1.2782286 2.60354 5.0020533 -1.3642776 -2.840667 2.7118359 2.761785 2.2000096 3.642769 -1.6430129 -0.45451665 0.40653348 -2.7462049 2.1379488 -0.3621047 -6.240855 -2.484623 3.381001 0.6756842 0.47887054 3.2722664 -3.9142296 3.0457044 -7.496771 -0.4776413 -0.32043546 1.5278641 -5.1700263 2.1851268 -1.0498822 1.242573 -5.1546226 -2.5381603 2.833179 0.6080272 5.8416634 -0.9237697 -0.31830058 2.37642 3.7947087 0.48331478 -1.1401564 -2.050394 2.9051988 -2.9794445 -0.51769155 1.575098 -3.3691998 2.5202575 5.7145977 1.5960351 -0.77108264 2.4875867 -1.0393997 -0.8623039 5.5000215 -4.438986 0.7384209 -2.6454108 2.800843 -4.0385647 0.8621237 -0.73490477 1.5637617 1.4359889 0.4355171 0.5093578 5.616145 -2.5762024 -2.8731892 1.7585263 5.2961655 4.516573 4.3665743 0.49478972 1.1958978 -0.99000746 -2.724763 -1.3214369 -3.0928576 0.059342295 -2.105424 -1.7291207 5.7429357 -0.14113663 0.33899325 -0.3431867 3.412475 -0.025775254 9.337883 0.8409857 3.6135604 -2.2085025 -0.45961997 -5.076487 0.5153828 -0.22437882 5.350473 1.9075532	N(2)-succinyl-L-ornithinate(1-) is a dicarboxylic acid monoanion that is the conjugate base of N(2)-succinyl-L-ornithine. It is a dicarboxylic acid monoanion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N(2)-succinyl-L-ornithine.
24794350	2.169409 5.79835 0.7098651 -0.9704307 -0.77519 -4.786384 -1.2590327 2.9119022 -0.5664774 2.4784358 4.7027416 -2.415938 -0.7434136 1.9894123 0.0967806 -2.1270661 0.7963433 0.502401 -5.669341 2.1904705 -4.2726407 -3.3670783 -3.074404 -1.5458071 -4.4985995 0.99337786 0.7026431 2.815305 -2.3540452 -2.4423919 -1.3130021 -1.4337866 -0.9050889 2.1225402 4.752309 3.298504 0.97384214 2.5608628 -1.4331834 0.70684797 -1.9502959 -0.7718073 -1.1304348 -1.5573221 -2.9846463 2.249363 2.6025596 -0.64151746 -1.9900367 -0.002450049 5.339784 0.04073374 2.9595413 1.3825899 3.0157702 -0.79024774 -0.6159615 -0.43176472 -2.8897452 -1.8501257 1.6277266 -2.7480412 1.7860634 2.7159617 0.0062511563 1.2633549 2.3161466 -0.12816915 2.1282134 -1.708036 1.1482848 2.2410357 -2.9479816 0.37889284 -0.9649503 0.69482136 -3.7988248 1.5401397 1.092906 1.9768306 -1.7437851 -2.7826347 -0.19363718 -0.16684933 -0.53150094 -1.6522635 2.8080702 1.9596118 3.429725 -0.40792096 -0.7433429 -0.20092729 1.1324245 -1.0091953 -2.1522741 2.1769583 3.2081704 -0.8481932 0.83106947 0.37976986 3.0681663 1.2477025 -2.6505666 -2.077724 -2.2721045 -1.4264808 -1.1113372 -0.12503362 2.3304088 1.7423116 -3.8881962 -2.3496828 -1.9444505 0.24006505 3.094997 1.0573334 -1.8436308 -0.60990834 2.3983998 1.4748073 4.1404886 0.3036598 -5.4611807 -0.00030872226 1.7838446 -4.123318 4.2791176 4.5321636 -0.809961 2.0730898 2.5764277 0.5991653 -2.4488707 1.4502578 3.577822 -0.8097364 2.9143836 -0.85807896 4.519621 1.0477287 0.60586387 -0.48668605 -0.6108372 3.1275568 4.4954367 -3.9114652 0.62528455 4.6852164 -1.8216988 0.02140364 2.1984203 0.66554755 -4.6483555 -1.331435 0.9206687 1.4217136 2.4242592 3.6229897 3.401826 -0.7042727 -2.6107204 2.7135818 -1.774687 -1.744551 2.3742428 -1.9892038 3.2100282 0.6260435 -3.3068376 0.49137202 1.3225703 4.247122 1.3231586 -1.990075 -1.3695645 -0.7348078 4.7994947 2.038138 2.1320424 -2.8560855 -0.77319837 0.73037887 -2.9797742 -0.7990846 0.69968903 -0.057366267 0.6962239 -0.8850854 2.5450277 1.0096325 1.3361237 4.5791583 1.2671459 -0.518617 -1.606107 0.9863595 2.0513887 0.060088698 -1.7720344 -0.52581424 -3.3311067 -1.0611223 2.4578383 2.6836717 2.2956798 1.6564741 0.014162421 0.67630297 3.5067697 2.396437 0.25208965 -0.47362906 -0.14635038 -0.81929857 -1.5102543 -0.8381156 0.8928491 0.65376955 3.8913202 -0.37562394 -2.01222 -0.36269477 -1.0475655 1.9706033 -2.4045444 -1.8032315 -1.2319349 0.03374923 -1.7452098 1.0438404 -0.5922524 2.2987664 -0.092283525 0.011243656 1.5465711 -2.0113142 2.7425835 -2.2718601 -1.1780695 -1.9254371 0.50198984 -0.24697891 0.88961816 -2.9203732 4.190147 0.8797393 -1.9182838 0.68381155 0.60408926 1.6221434 1.7120379 0.2813052 1.2611344 0.8307428 0.23177207 -0.718971 1.0610031 -2.8611298 -0.5510259 0.47447246 1.5525241 -0.72095287 0.546069 -1.6232477 1.5644381 -0.2781647 1.2565405 -0.31959236 2.2628057 -1.4607109 0.26911193 1.329778 0.9861151 -2.3084085 3.7525368 3.7340837 1.1259949 -3.4502642 1.4916078 0.9886057 0.59201163 -1.5685799 -2.9925933 0.7688575 3.3387616 -1.768068 0.24560417 -0.9718594 1.5815126 0.8546255 2.9493997 0.07261884 2.3721914 -2.3700645 0.5979625 -0.34019738 -2.9032617 1.4677519 2.2125006 1.4410266	D-glyceraldehyde 3-phosphate(2-) is dianion of D-glyceraldehyde 3-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a D-glyceraldehyde 3-phosphate.
36433	-2.6174917 3.9431117 -4.355302 -2.6841958 -2.4010923 -7.2577224 -5.8141108 1.571434 3.294518 -0.22603287 11.265451 -12.3348675 -0.5942824 18.69126 7.5763807 -1.2584637 8.520954 0.57307196 -16.30053 6.5978336 -1.9143133 -7.90306 2.0345957 -4.7423368 1.1695818 -2.1092942 -1.4994944 11.893357 -2.7711737 -4.136798 0.94903266 0.030278437 5.370012 6.347132 2.1295307 6.32266 -0.7973436 3.4427633 2.3115385 -3.6065497 1.530515 2.5228744 -2.9761772 -11.907262 4.426998 -4.2951655 9.623516 -6.475186 4.280405 7.6997566 7.5621967 -1.6602302 3.1737628 7.0805693 -1.195031 3.10287 -6.062939 -6.554398 -3.630014 -2.7619429 -4.492928 -2.0285158 -4.411696 2.5145657 -2.6671588 -2.452858 2.7527957 6.1807466 -1.423131 7.0249305 4.930348 -3.3722582 -1.5056014 -0.10180049 -3.12096 -5.9632573 -9.798901 14.504485 12.080572 12.5872 -1.2572669 -6.775443 0.20295155 1.4749212 1.2984691 -0.5498902 -2.5166614 -5.183642 12.282809 -6.0620313 -3.2391257 -5.091436 -0.2520013 0.25861272 2.625843 3.5065546 4.037828 1.3620994 -3.1773434 0.9058373 -1.148417 -11.7602825 -10.49832 -2.2702358 6.770959 1.8004456 0.85249996 -6.98992 2.3990703 -0.8390871 -6.1161923 -2.1919162 -4.1876173 -0.8502377 8.935901 -3.085124 1.164462 -2.5300412 3.8385022 8.248808 7.7326713 0.4482175 -6.563195 -3.9006972 9.385892 -9.092169 8.941388 3.792118 -7.2712493 4.3676443 4.659908 1.810594 -10.813466 1.1280872 14.262174 7.0414753 0.085434645 -2.0351 4.9838104 13.836835 -5.844632 -4.043153 -6.5099454 5.4133677 11.652341 -6.776932 -3.3369315 1.3359133 -7.554666 0.7363679 9.649362 -2.8979735 -19.998291 4.4640493 -3.8217337 3.2951949 8.523263 1.5383515 -1.3245146 -9.646946 -4.449112 2.1666145 -3.7415097 -3.3582468 12.274632 -6.4454484 12.378777 7.7686043 -3.0085404 -5.5785794 0.71925306 2.8683846 6.9772177 -4.243289 0.36655843 -1.5114682 5.6735153 2.0903153 -3.058686 5.0451317 3.9866219 -1.64556 -8.650946 -5.374725 2.9374273 -4.129406 -8.173219 7.500268 0.92317164 0.5562428 2.4442103 0.21936971 2.0203412 0.01584962 -8.069753 -1.8042786 3.3064024 -4.7779136 -1.6176134 -1.678973 1.2940031 -8.94831 2.4945934 4.51387 -0.4534169 1.3888246 -2.5225213 -3.624567 5.1512256 2.0318518 -2.3917809 9.092807 0.2746896 0.95999956 4.0710773 0.8070005 -0.02469483 7.976412 -1.3784565 -3.362259 2.4703672 -9.437601 -5.6109056 -0.6182473 -6.4624104 -3.8750958 10.275426 -5.3434834 3.1320655 -8.423094 6.4799204 12.454452 2.8810208 -4.443576 -4.838639 -0.573359 -2.6914449 0.14387378 0.6538737 -4.1718884 0.08206146 -8.762403 -7.259197 -0.9095547 1.6282551 -3.1813083 5.6681786 -0.41799614 -2.8149457 -0.39015335 0.78279656 6.599679 6.5187325 -0.1559411 -4.0137153 -1.0763111 3.1663733 -6.7280493 3.4884474 -7.73941 -0.33524626 -9.086832 -6.7640367 5.9424396 -7.1757417 1.9857508 0.76899743 0.77901065 -0.34392792 5.427168 5.478554 -4.163765 0.5510463 12.451185 11.85045 -1.7747338 6.3149285 5.522754 4.036172 -3.1922536 -14.491287 -8.550457 -9.077594 8.562092 8.801125 -7.3880506 4.0025525 0.6147798 10.179621 1.9124614 -0.76718944 0.9147159 10.647303 -3.6813123 3.2827058 -6.650505 2.8584013 -1.2589302 2.3293962 8.321776	Bikaverin is a organic heterotetracyclic compound that is 10H-benzo[b]xanthene-7,10,12-trione substituted by hydroxy groups at positions 6 and 11, methoxy groups at positions 3 and 8 and a methyl group at position 1. It has a role as a fungal metabolite, an antifungal agent and an antibacterial agent. It is an organic heterotetracyclic compound, a polyphenol, an aromatic ether, a cyclic ether and a cyclic ketone.
53478086	3.9539616 8.271553 4.41823 -12.234903 1.5633004 -8.381767 -5.889038 8.500399 -8.681512 6.1347785 10.447127 -11.956109 2.9836626 -5.4918866 -2.9982777 -6.6310763 -0.025786664 9.984658 -15.474354 -0.9264674 -7.3605475 -4.2915163 1.5873542 -19.780659 -4.0196633 10.505651 0.737496 14.358522 -9.59747 -9.380445 1.9860331 -8.970598 -3.1183693 8.818596 12.527051 9.194012 -7.7878785 21.819635 -2.3933184 11.262976 -3.636275 -13.782925 -1.5187703 -5.5632453 -16.13921 -0.056106187 -4.120793 6.748393 -2.0798862 11.251425 12.050134 6.5588865 9.611279 8.720866 7.3621635 -11.641562 2.44453 -2.1113427 -0.018366382 -5.1389933 -3.1578708 -17.137398 1.3689845 20.442749 8.678102 1.7413585 0.20285094 -2.3891907 7.7037654 -3.4881191 -0.24342725 -1.7668867 -8.212424 9.240872 -4.183364 0.7853931 -3.2934852 10.921406 3.1453846 3.0676541 -10.961941 -2.3560987 0.46276933 11.714967 4.1632442 -0.07273853 5.569711 6.04619 20.313015 -10.990912 4.806127 9.497106 9.5781555 -1.6455967 0.74255615 -1.8967448 3.720735 -0.2960591 9.1659355 10.522151 8.785627 6.503864 -8.468387 -1.6780322 -15.256288 8.012591 2.6978576 1.3023565 5.487154 14.662097 -6.9974647 7.6441894 -13.960462 -3.4135745 1.4480604 0.19303766 -4.595953 7.0513334 10.071823 14.356759 18.933867 5.148903 -8.665228 -1.5859355 7.363643 -25.124918 12.579518 18.747343 1.9866333 11.925264 18.378418 -10.871686 -7.022151 7.965939 12.8564005 -3.6888318 6.382901 5.392706 22.235302 1.6174232 -11.5429735 1.6708636 0.29436195 7.4099717 18.171957 -25.518894 -7.8622074 17.666191 -13.974418 2.4961991 4.4820967 0.39082694 -12.19216 4.452924 -7.907851 5.8815928 9.801944 17.337729 25.460861 -2.6208472 -18.242596 3.77938 -8.893192 -12.216751 12.251407 1.2970808 10.662248 15.440078 -9.03594 12.835742 7.8906136 14.198633 -2.6572256 2.6884875 -4.4825835 -0.80825186 22.620733 8.915763 -19.763464 -19.89085 2.1071513 2.0737941 -8.208218 3.0228987 11.439357 7.197065 -3.547576 1.7799371 8.477765 13.859392 3.5136356 21.812134 -3.342531 -0.8939095 -0.2512814 1.9043442 4.1130896 11.552296 8.22626 3.4797683 -10.766346 -1.1153234 5.8769393 6.320045 3.4295928 -11.552307 1.5321168 0.2789002 0.4769066 2.3845491 -7.9718704 -0.8994953 8.835727 -15.371809 0.6862532 -1.6618915 -10.134473 -4.37946 15.793031 -5.5254283 -5.7191825 11.378768 -9.683672 9.338906 -29.826439 4.7085314 -8.787415 1.5972099 -10.71147 10.885984 2.8637753 3.8598 -8.602002 -9.443006 2.4130304 1.9584875 19.885809 -0.17552634 -8.914306 -0.022202618 -1.9292792 -4.1768913 5.617142 -4.2399626 4.953127 5.314215 3.440116 -3.3180907 -6.579684 13.688562 10.661683 -1.6671137 -2.8278081 1.4960563 3.9698005 -5.797098 11.072368 -12.204786 -10.717748 -6.616999 3.4052548 -10.049772 -0.6600471 -7.143525 9.826155 -0.10176882 1.0442784 -9.478585 12.609071 -5.9763093 -8.432328 -6.18696 2.6608114 4.598624 2.2002926 20.140795 -6.8240824 -7.5492787 12.145155 -6.658648 -9.091229 -0.036549628 -5.3416286 -3.5355494 14.337417 7.9304824 3.2184818 -4.6850343 10.932818 9.384534 13.8819 4.1268477 11.080048 -1.1813003 7.126374 -11.995243 8.622013 -0.9316695 6.2514434 8.739323	1-oleoyl-2-myristoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where oleoyl and myristoyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a tetradecanoate ester. It derives from an oleic acid.
11953812	-3.4474807 10.901309 -3.9682362 -5.4548364 4.9143577 -11.776509 -13.039935 6.960642 -6.1924295 5.013578 9.324247 -12.00747 1.4714115 16.095127 7.8751907 -7.0545864 2.2607563 2.1085894 -15.64151 7.6622257 -9.624293 -0.95519596 -2.2404585 -11.9527645 -0.26415423 -2.605627 -2.3466349 10.159137 -6.2532573 -4.8662133 -3.1136181 0.60045207 3.7855468 4.606877 -0.30424085 6.6507854 5.343898 4.2820683 0.46538946 -3.2787957 -3.2242517 2.9787414 3.8597512 -3.6543863 -7.9024014 -5.427075 13.528132 -6.475754 -1.0070109 7.389629 9.816203 2.391258 6.175447 6.992367 -5.100266 -1.1550099 -7.7457595 -8.931089 -9.16401 -0.6131053 -2.036353 -1.485602 -0.7587182 2.8932822 -2.813686 3.2352312 -4.286408 -0.47741187 -1.905636 6.5927467 0.35559335 2.1244133 -3.7250462 1.17745 -4.1578016 -2.1745572 -8.227116 13.467527 10.112875 11.875604 5.42491 -6.9586487 4.496109 0.78338206 -5.9413443 -1.1984847 3.0819836 -2.3079503 12.3920145 -5.7169023 -3.042958 -12.113779 -0.9889678 -0.23076588 2.0490484 0.9838506 1.4427537 -1.1629624 -9.907474 2.3720493 -6.4794264 -5.186705 -10.54257 -3.3398836 6.933596 2.2402766 2.2235327 -6.7710667 3.303686 2.4145474 -8.251802 -5.6917815 -7.6662025 -6.4678426 10.788865 -7.454841 8.335644 2.6247196 1.7786494 12.73763 5.80555 -1.4713099 -13.237242 -4.4975677 15.489939 -10.202543 10.843884 7.871786 1.4701552 1.9334818 10.314609 -0.8199444 -10.872364 3.6192677 11.408361 4.9926887 -1.5800297 -10.1577015 3.185257 7.902606 -5.9649243 -0.16207123 0.01771634 7.6912813 18.59377 -8.725493 -3.689397 3.962336 -12.330529 3.3838825 18.851852 -10.064882 -18.312605 1.0494763 -5.8283095 0.819044 5.9473653 1.3149843 3.6235342 -12.613514 -1.2843575 -1.3461683 -9.690226 -3.1523237 9.524196 -5.124456 18.925838 3.403644 -2.3207736 -4.9279003 1.251098 -3.8060431 13.482504 -3.0492837 5.93517 -5.569839 8.19425 -0.98285735 -8.750451 -0.27933434 12.088421 0.9787041 -6.9131823 -3.628897 9.458125 0.74064654 -9.4001465 5.0962825 -2.1408694 0.20720874 14.973641 -2.886443 -1.8010328 -3.190147 -8.95518 -4.4332614 2.7891731 -0.9761163 -1.2412895 -2.4515097 1.7558825 -18.350729 3.843224 5.108286 1.3520038 4.089749 0.10786387 -3.2260313 12.621553 7.0340285 -3.0168765 13.06843 4.7428718 5.8495846 7.9710846 4.7245774 -3.631368 5.2311134 -3.4515653 -6.7575097 1.7167082 -19.775599 -11.276722 -3.8549538 -13.131343 -0.61183274 12.561585 -5.925418 3.336094 -5.250091 0.3076157 15.59325 4.735788 -4.0563564 -4.1612406 0.43977147 -0.90129155 1.7510394 1.8233296 -0.029406875 1.113182 -10.9902315 -6.4837227 -0.49254084 -0.6996184 -3.748778 7.758067 -1.7657096 -7.2410345 4.13892 2.2121232 10.999856 7.792978 -1.8882561 -8.277728 0.25323248 6.4577303 -10.969949 0.30454266 -11.513193 -1.2100112 -5.261588 -9.969386 6.9649897 -11.03255 -3.398268 -5.3694806 3.1782432 -0.13590689 10.40273 3.5656042 -2.2485955 2.734067 14.9709425 19.37739 -7.4073906 7.102414 6.281331 1.9650167 -2.1697304 -10.705978 -13.882341 -8.044693 12.247574 8.998616 -5.753694 10.13102 -2.300075 9.577404 -1.9508713 3.794227 0.6319106 11.664414 -4.8348904 3.728176 -5.5823207 2.7500415 1.5306349 1.1494926 5.2599177	Renilla luciferyl sulfate is a heterocyclyl sulfate. It derives from a Renilla luciferin. It is a conjugate acid of a Renilla luciferyl sulfate(1-).
86289453	5.0520134 6.594675 2.0842128 -6.9031672 -1.1799078 -7.518853 -4.3303146 3.7053761 -7.9814777 6.412166 10.198744 -7.6719856 3.7496989 1.6454384 0.76265264 -5.3740873 2.8357267 5.0365148 -11.078158 2.8275084 -4.75888 -4.041373 -1.6230711 -10.954968 -4.655281 6.852028 3.937489 12.257709 -5.9227676 -6.50766 -2.058529 -5.741001 -2.7200756 5.8531394 11.168849 6.923953 -1.6248363 9.475856 -0.82067543 7.0501127 0.015890896 -8.551168 -0.14090085 -1.0096381 -8.66644 2.5402453 -1.4978472 1.2933857 -2.5805635 2.9634457 7.538511 4.7106004 5.861806 6.0471926 2.8083901 -5.0747046 -0.41595256 -0.26011607 1.223969 -4.072865 0.19945529 -8.99808 -1.0751423 10.528303 3.9888625 -0.08171776 1.4506148 -0.44565237 5.3677487 -8.135249 4.6691046 -0.90647656 -6.175304 2.6668713 -2.525479 1.6073884 -4.776192 7.029513 1.9514045 3.3730752 -5.088424 -1.6519191 1.0081064 9.13915 1.9760475 -1.3623278 -1.4272889 1.5106437 9.268951 -5.3952985 2.7637796 4.717793 6.4825134 -1.8826954 -1.7714243 0.2536285 -0.10384327 -0.069477774 2.0225124 4.031024 4.6911497 1.9836692 -5.674128 -2.2549922 -7.594031 6.231257 -1.2075623 0.3434507 4.512053 8.252225 -6.233733 1.7052635 -10.601735 -3.5931814 -0.25702873 1.0946944 -4.788479 4.8176794 6.132971 9.453739 13.881524 0.7720584 -0.008509129 0.5550597 6.3872657 -17.143148 8.269732 11.42544 -3.075163 7.4492154 10.079372 -6.899204 -4.0773115 2.6809855 7.0248175 -4.7300105 3.006807 1.3990904 12.841363 2.112912 -4.49933 1.0000757 3.4692707 5.9394636 9.564729 -14.157365 -4.216683 8.625404 -6.155711 -0.36545798 -0.20978707 -0.99184495 -8.699261 2.1635337 -1.967895 1.535239 1.4959972 9.296849 13.689599 -1.0847917 -11.070955 6.094216 -1.7302583 -6.5188136 7.8768063 -0.29524133 3.7461956 9.839304 -4.2169013 6.0095816 1.0094149 9.251334 -2.1235304 3.101265 -2.1730947 1.6448312 13.312587 4.33874 -7.719879 -8.495025 3.0998774 2.1906908 -6.628819 -0.097026184 6.5470686 3.7517009 -5.146504 -0.7425439 4.6092005 7.9389668 3.8972428 12.562392 0.21642269 -2.6511137 0.7448307 5.4456425 5.7183013 4.6623816 6.189648 1.1560973 -2.5715134 1.1952136 2.9843762 1.5940504 3.571102 -5.641846 1.1491998 -3.533739 3.130418 -1.378521 -3.6287148 1.4214739 5.3301926 -9.2933 3.1923718 -3.6108747 -2.3800373 -5.837521 6.6541953 -3.3185854 -2.7771282 7.7782936 -4.970872 4.5415215 -15.907381 2.8915215 -6.5785713 0.22670892 -5.2352824 6.13343 3.564002 2.254128 -1.9729905 -5.079853 3.270679 -1.2245653 9.597792 -3.6194968 -6.449991 -5.2613816 -1.7668633 -1.9710128 1.5057402 -3.8590279 1.3678541 4.751059 -1.0755616 -0.7643326 -4.265862 8.462385 8.034829 1.5785532 -1.2517929 2.3276274 2.813037 -4.2235518 8.846718 -2.998653 -8.015564 -4.806375 4.5241003 -6.265048 -1.8819087 -3.5974612 3.9012601 2.8660781 6.17674 -4.0427303 8.318787 -3.159439 -5.677349 -2.3179138 2.3391347 3.4857163 -0.020055287 11.098664 -0.31987226 0.8157918 5.6995993 -5.086204 -7.2460194 3.9817932 -4.613817 -0.20242068 8.473297 5.7461557 1.1630458 -2.712614 7.428991 5.7417426 7.5708756 3.2360709 5.1120725 -1.1906811 2.1592617 -3.483358 2.2990363 1.6354821 4.486592 3.1932087	12(S)-HPE(5,8,10)TrE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HPE(5,8,10)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a hydroperoxyicosatrienoate and a hydroperoxy polyunsaturated fatty acid anion. It derives from a (5Z,8Z,11Z)-icosatrienoate. It is a conjugate base of a 12(S)-HPE(5,8,10)TrE.
71816584	-1.6828505 6.7829247 2.8478425 -1.309022 2.6743982 -16.337437 0.29498845 0.5159275 8.597403 3.5824447 -0.88385457 -5.5349336 -9.296206 6.444242 3.0837693 -1.5066763 4.224869 -5.3953276 -22.34549 8.580662 -5.909082 -12.984692 -8.848489 -6.4349246 -8.225161 4.143956 0.20077123 6.3120546 0.5261756 -5.557604 2.287311 -1.7022709 2.2125618 8.046064 15.944814 0.5570481 -5.5425186 11.370226 0.15365857 1.0492588 -9.601664 0.08450188 -2.2362103 0.6305125 -4.6468267 -0.5502255 -1.7326659 5.946049 0.11707498 18.563494 5.629363 -1.9246732 8.622223 -0.029253215 12.332038 -0.6638109 -2.2295322 6.6695895 -2.364753 -2.6340168 1.2624292 -7.2558117 1.8773998 6.8227253 -3.1001244 -0.32508317 2.5603778 3.4630344 -0.9015254 -6.247601 0.27916646 3.7451663 -8.806535 5.31919 -0.27907926 -4.9549227 -13.205032 11.1808605 -0.7047221 3.3194172 -9.558745 -5.6941156 -3.5675404 3.9954395 4.5219293 -1.7065709 7.7929063 2.3952117 9.340022 -4.471326 -1.3042871 0.9479863 -0.098039016 1.1490622 -1.8105813 -4.658258 5.904064 2.166686 2.5212462 -0.30389488 8.778712 0.555182 -10.5469265 -0.19678849 6.618302 4.819159 0.8289472 1.1254812 1.9651434 5.666995 -7.430018 6.092772 1.7326425 -2.047796 12.679547 -8.441125 -3.02559 4.2652493 9.112725 7.794525 9.926771 3.8860798 -11.697109 -2.6476135 4.1538677 -19.367607 14.416365 7.7336264 -10.342606 7.7536936 2.5850852 0.107686386 -9.250703 13.7143545 18.448391 3.787267 5.140006 -1.706162 14.289408 10.995362 -8.429201 0.78821933 2.9656436 3.7155898 19.095196 -7.957635 -8.63775 16.158712 -13.3861685 2.6703062 9.181866 3.818991 -7.2442665 3.6007082 -3.1000094 6.668506 16.581266 9.655503 17.928007 -4.298047 -15.624479 1.5962002 -7.7340856 -2.0219805 6.5355034 -1.5204107 23.859724 7.8928394 -8.140522 1.4603425 8.012646 10.912359 5.415772 -2.6256764 -2.561565 -0.0728579 12.026445 9.87843 -5.9417415 -4.9890733 -8.589618 1.7112262 -9.001613 -1.0928853 3.1500556 -1.9045146 2.6932323 -6.402218 3.4677615 0.81112206 6.684085 7.4222527 0.9542545 5.009547 0.121828705 5.9579797 0.47087693 2.7713082 3.274941 1.6503727 -1.0697689 -1.4921502 5.7844696 11.718205 4.716325 -2.5622284 -3.5423865 1.123392 -1.1697781 6.3959584 0.2747815 -2.5573232 -5.6049485 -6.1685433 -4.5956078 6.7562184 -2.596338 0.43246627 4.265322 -5.6798725 -2.3652182 -0.92927206 -0.3064503 8.118739 -7.3987446 -8.345897 -9.505312 1.2284145 3.0627725 4.132038 0.05213501 2.6370935 1.0279919 0.8680677 -2.5507078 1.5717667 12.165367 0.0886877 -11.188977 -4.46625 -3.1419933 -2.335677 -0.22032484 -1.2399732 8.598743 2.616234 2.010433 -6.1454015 -1.6733072 -0.90960926 4.0906916 2.189702 -5.041279 5.950464 6.0853906 6.234918 1.2612286 -14.908441 -6.2828236 2.5993876 -6.0207076 -5.174842 1.6374975 -1.9065852 4.3127894 -3.7084644 6.537879 2.072524 8.455082 -1.5498108 -1.5469341 0.05534523 1.3168464 0.11503251 12.627517 13.685423 -1.9732586 -7.082182 6.2770867 4.333336 0.04587532 -4.893616 0.56150043 -1.1687157 9.95162 -6.7942414 -4.4489384 -3.6803575 10.735444 3.7248325 4.0250864 -3.9385724 15.039051 -1.489847 4.5219426 -12.878536 -0.6061724 -3.2778482 6.2610893 4.3367753	Alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]5NH2 is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 an alpha-L-rhamnosyl residue. It is a disaccharide derivative and a glycoside.
3000715	0.87892383 4.3749456 -2.1744497 -0.4545068 -2.7369034 0.8857908 -0.54119116 1.1171588 -0.39343104 0.18066947 1.94332 -4.6593475 3.0567656 3.9452329 -1.4693747 -2.2668076 1.8361933 2.0955245 -5.148387 1.5975368 -2.882709 -2.4549387 -0.41224104 -2.0294194 -2.8819418 -0.6796884 -0.7505006 2.612353 -2.3845797 -5.035487 -0.6697117 -3.2255838 -0.69771934 6.115276 4.3361535 2.3637202 -0.8676348 2.3560622 -1.8921798 0.73023206 1.682846 -0.889737 0.1679194 -4.728064 -4.441267 -0.7611931 0.42710236 3.0409653 -0.5726805 0.3697566 5.4298882 -1.3041608 0.95271045 4.769682 -2.0356443 -2.2788801 1.4271376 -3.5338101 -1.1279037 -0.94351447 -0.124923036 -2.2343485 0.65440905 6.3404484 -0.76874286 0.8061682 1.2803456 3.0621805 0.011857495 -0.41076136 -2.1996582 0.2192742 -4.00262 -2.3058321 0.7457715 -1.5356054 -0.8408864 3.9818745 3.9464812 5.168436 1.1632557 -1.1083469 1.1889966 6.9323025 -0.8935717 -1.3210222 3.0754356 -0.7093955 5.293755 -2.892318 -0.00428167 1.91093 -0.2968246 -0.30924532 -1.7066624 4.895869 1.597078 0.7415225 -0.50499135 0.31141335 -1.2328057 -0.6899216 -3.1291032 0.50475836 0.9413787 0.81989 3.5683906 -1.9703648 -3.272062 5.543734 -2.287346 -2.4840171 -4.21256 -1.4428636 1.8615706 1.5680469 0.9266837 -0.5880338 2.697043 3.9878836 3.085894 -0.6016598 -6.321539 -1.1781839 4.787543 -5.5009055 6.6162853 2.7843394 3.55283 4.952686 6.2869525 -3.746445 -5.439864 1.6082639 6.0824237 -0.27880102 2.5400238 1.1141742 4.861091 4.6098485 -1.336349 -0.39603093 -1.565226 1.9181675 3.8665926 -1.3861711 -3.0800784 4.0321712 -1.530634 0.20590788 -0.71833 0.88850355 -10.988919 1.6712795 0.5118523 -3.5539985 3.9304044 3.0675156 2.3462481 -3.4012024 -0.9101615 0.7815012 -5.977657 -0.6030544 1.9027861 -2.5126088 5.0907974 3.327032 -5.275298 -1.5431117 -0.27021894 4.3296423 1.2283702 -1.0445414 -0.84626806 -2.0421364 4.1724367 3.7982206 -1.4315132 -0.04693985 -0.16338757 -0.34436014 -1.300447 0.11650436 3.524777 -2.1935387 -3.608206 5.299014 2.7555602 1.0297128 3.8550997 5.8245497 -1.5484438 -2.6762137 -0.09307107 -0.22397852 4.437855 -0.06575001 0.44497633 1.1549277 -0.33663085 -2.7669005 2.0581157 4.4128275 0.3477379 0.92457163 2.7213674 -4.0535884 2.6972694 1.8504033 0.17276275 2.8608394 3.3767507 -1.1583244 4.142389 0.011343226 -1.4160006 1.524257 0.23418602 0.2182811 1.1891018 -5.1458354 -2.0169902 -0.6393276 -8.015614 -1.5316544 0.04773234 -2.439208 -0.27843544 -1.3276025 1.8837693 3.0407908 0.8689732 -2.4301465 1.4877263 -0.46361268 2.9250658 0.067287445 1.215052 -1.788957 1.2612227 -3.1875803 -0.50214 0.15606368 -0.5140016 -2.9284165 2.4486482 0.6244716 -2.5126219 0.3996165 4.847604 0.8255684 0.37916917 0.4860131 -0.11072396 0.77763295 2.6783166 -2.3137186 -0.34687883 -2.5882607 0.7415077 -1.3213549 -6.349021 -0.057732165 -0.88792205 0.27081448 1.4544141 -0.8536292 3.7326992 -0.19475457 2.644295 -2.7304997 -0.59691024 4.085754 2.4878745 -1.1460934 3.3011098 3.437557 1.5445315 -4.384181 -4.108331 -2.6579368 -3.721488 3.1916053 5.4556913 -0.34059718 -2.649491 0.8753735 2.6558535 0.9394308 2.0684197 0.89510506 6.8430305 -2.9749026 1.2835743 -4.610393 2.1006134 -1.2929595 0.23691635 2.4189982	Thiopental is a barbiturate, the structure of which is that of 2-thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as an anticonvulsant, a sedative, an environmental contaminant, a xenobiotic, a drug allergen and an intravenous anaesthetic. It derives from a 2-thiobarbituric acid. It is a conjugate acid of a thiopental(1-).
14925	-1.0153117 2.328482 -1.2946773 -2.4492705 -1.6819927 -5.2775936 1.332977 1.8931872 -1.5341165 1.0707647 -0.032100692 -4.1783338 -0.11095748 -0.77297485 -0.5593198 -1.3521467 1.4329247 -0.46601436 -5.104942 3.2490997 -2.5545592 -4.06592 -0.17437764 -4.2858286 -1.19312 0.113389045 1.5896056 3.0806437 -1.7610424 -3.6176844 -1.3524232 -1.8888373 0.6183424 3.9387798 1.292489 3.5018675 -1.1455042 4.281125 0.71018046 4.869406 -2.8335936 1.9008983 -0.17224519 -0.39615723 -4.6381 0.42370057 0.093455784 1.3233039 -1.3147087 3.4056911 2.5065496 2.2186012 0.84276354 2.9479702 1.9049381 0.42766172 0.42947534 0.78137946 0.6100526 -1.8755839 0.87248504 -3.6135364 2.4495516 3.455659 -3.4158268 2.0790582 2.9201436 1.0058482 1.7457267 0.46969867 2.1987023 2.9068325 -2.9773772 0.2907799 -1.457109 -1.8271766 -2.4619331 1.0265974 0.4016413 2.3941429 -3.3025484 -3.054677 -1.2524586 3.15287 2.4815054 -3.5063407 -1.8595631 2.3305209 2.4833255 0.2498734 -0.65175086 0.63076997 0.0075805336 3.0153894 -0.4624076 1.3468028 0.14999866 -1.588738 -2.069692 -1.0713098 1.5619532 -0.57846427 -2.96209 -3.528047 -1.7332417 -0.6524628 -3.3425035 0.7202485 -0.85800076 1.7919563 -1.4131233 -0.98724645 -3.2623112 -0.2783487 -0.51410943 -1.2131928 1.5270953 3.2712958 0.6067722 2.8330019 0.5476132 0.6385229 -2.6229496 -1.8771648 0.0106175095 -1.5467293 4.0879087 4.703959 -2.2380009 -0.06838848 3.0833144 0.74413025 -3.3656895 1.8830233 3.3884883 -0.40623182 -0.9821848 0.45312104 8.496981 -0.060842358 -1.8339885 -0.33299118 -0.68910766 3.2791998 5.398595 -5.858985 -1.8219755 2.4031174 -1.2569642 1.4087859 0.44596606 -1.5230296 -4.703308 1.0086622 0.67657167 1.3914455 5.267711 3.1017203 4.2133546 -0.64457446 -5.652632 0.88673186 -0.34626472 -2.586206 -0.58963495 -3.818008 6.5914683 2.3487015 -2.3387225 0.86220825 -0.00041609257 2.459375 3.1419854 1.4315686 -0.7036481 0.23423165 6.35823 3.7163317 -2.9300404 -3.7212527 2.4998646 -2.8775067 -4.2238727 1.451764 3.1701682 1.9446094 -3.569844 0.5858755 2.457446 2.467823 5.2824087 4.0027246 1.8611476 -1.6963738 -1.5263493 0.86890334 3.6625865 1.7874231 1.4608092 -1.6611532 -4.617091 -0.019831136 0.8451934 3.2696404 -1.1810617 -1.3175958 2.315796 0.5378924 2.9743907 2.5365815 1.460101 1.149093 0.5745825 -1.2212335 3.8119047 -1.1557724 -3.966576 -1.971427 4.1582847 -0.2852009 -1.2674372 3.7692425 -3.1743965 3.901606 -5.215381 0.6785646 -1.9342873 4.056686 -2.8577194 2.028609 1.3807827 1.6081775 -2.9422412 -1.361707 0.6623838 0.85157096 2.5237055 0.006642729 -2.9775796 -1.2339265 0.15575314 0.59048134 -0.88446605 0.057412833 1.5140634 -3.1060028 -0.7369021 -0.5693112 -3.4035106 -1.0350863 4.5687594 1.4086252 -2.4334779 1.4072345 -1.3361714 -0.5249119 3.9564955 -1.9128534 0.06339052 -0.4467842 0.4290857 -4.435717 0.5287337 -1.092473 -0.75482655 1.2844158 2.4705758 -1.2498509 1.8859859 -2.6723428 -1.4321654 0.9650799 2.6144454 3.299382 2.6880727 1.1364341 -2.5291586 -2.0674453 -1.9109578 -1.7750032 -3.9585228 1.0736108 2.1451623 -0.27541354 2.0661225 -1.0096965 1.1096003 -0.0857393 2.195955 -0.89491326 5.467724 -2.4578176 2.7309709 -2.9313817 -1.3472388 -4.435074 0.045768138 -0.8567365 4.3445673 2.8783994	Tricarballylic acid is a tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group. It is a conjugate acid of a tricarballylate.
21155368	-2.343969 1.4107627 0.33931306 -13.565285 -0.6606575 -11.175565 -0.92913127 6.1914268 -4.109518 -0.25350872 8.475869 -11.334761 0.015905082 7.9637113 5.3537164 -4.1200047 3.093719 -0.011611715 -15.26192 10.066946 -9.913652 -12.224881 -6.4105964 -8.515759 3.2205024 2.8214989 1.9394739 5.746283 -2.6768975 -3.846282 2.1657388 -4.244512 4.5466337 2.0162067 -0.20379813 5.887455 0.7660401 3.2426136 2.0986607 5.4130225 -5.5895495 -4.722386 -4.4821134 -6.466925 2.2090502 1.9330622 8.433855 -3.9313612 -4.0654883 10.724426 9.484968 4.360301 1.5732266 10.265725 1.6145973 3.8818302 -0.0071915984 0.14129908 -3.507542 -2.4247305 -2.110695 -5.4213786 2.0387607 1.7105622 -4.778109 6.2056446 4.8678937 0.75535464 -3.684071 8.458887 4.8497567 -1.4092538 -7.8911138 -2.8194 -9.292076 -4.577137 -3.3782713 3.2719631 9.197317 9.301273 -7.3501883 -3.2064776 -2.8399456 -0.494174 7.1936445 -2.3898594 2.4620688 3.4112267 9.321164 1.6787808 -2.6244986 -2.899015 -4.5377064 2.5351052 0.30690205 4.9841576 3.4757905 2.5075042 -9.200476 4.491454 8.309375 -4.5703564 -10.115482 -6.225476 1.1774516 -3.900462 -0.63803846 0.545284 1.3035672 0.101884335 -4.9484143 -4.0489373 -5.429867 3.8501112 4.3929534 -3.9357681 5.1953754 2.683728 3.517798 8.671349 5.2191463 -3.2090974 -8.663452 -0.21456 7.6877685 -6.2052336 7.0461373 8.737292 -4.529677 -1.5590149 11.553389 2.138569 -13.52257 7.3506985 13.936492 6.106227 -3.4471624 -7.550241 12.950333 3.2977428 -4.638768 -2.5092905 -1.613894 5.462205 14.651006 -16.402498 -0.65587384 4.295117 -7.69904 1.6094445 7.6397853 -3.599832 -14.902046 2.5190623 -4.1917033 2.2531936 13.583141 3.081317 -3.010198 -4.3657565 -4.8280544 1.3970833 -4.370471 -7.0734386 9.249837 -10.889874 17.017742 4.5027514 -0.71897626 -3.0074463 -1.5717374 4.037142 9.412291 -5.3098326 0.15410115 -2.958954 13.702067 3.5574162 -12.287506 -4.8516245 8.946382 -2.8260596 -8.489956 -0.399385 7.266146 -0.9697255 -5.807969 9.326205 2.0981367 3.3573613 7.9346066 2.6420918 1.7693815 -3.2817826 -9.5643015 -2.469695 -0.16389823 -0.63011926 0.3111241 -3.9718878 -3.5066426 -14.333427 3.9569757 2.6033366 -4.2986913 -4.2237377 0.7049421 1.8820488 4.3118944 4.3796306 -0.6105324 8.712646 2.4649434 6.8629675 5.6535444 -0.040436834 -9.424165 5.908062 1.6153041 -0.2623025 3.5900807 -1.0512136 -9.131837 5.3998165 -10.706183 -1.5558993 7.090265 -2.1783004 -0.646883 -2.6406665 3.176615 11.165415 -3.0015442 -4.5828323 0.568454 0.9695432 -1.0499856 0.5246308 -0.65612006 1.6934384 3.745846 -4.5338407 -5.0816565 -2.1012855 8.230829 -2.6799955 2.6094425 -0.87172353 -6.4716506 3.680574 2.4005022 11.191235 5.04945 3.4999804 -10.873703 -2.770556 7.198918 -10.425146 10.669308 -3.8308072 -1.9559331 -9.474954 2.9308896 0.9445084 -3.2534018 1.9333187 7.080902 5.1522083 6.9057093 0.8307574 5.1803455 -0.70219684 1.6912982 11.635452 13.907469 -6.135597 1.8444312 4.4056993 -1.7791474 -0.058159843 -10.76366 -5.2179418 -10.316309 6.6495514 12.814348 -4.996652 5.8897786 3.4452949 7.393268 -1.0498881 9.466465 -3.802 7.4686866 -6.079385 -0.024780303 -7.547136 2.6939728 1.2078246 8.219441 4.448921	3,5-diiodotyrosyl-3,5-diiodotyrosine is a dipeptide comprising tyrosine with a tyrosyl residue attached to the alpha-nitrogen and with each tyrosine residue being substituted at the 3- and 5-positions by iodine. It is a dipeptide and an organoiodine compound. It derives from a tyrosine.
5260155	0.32226485 0.43507618 2.049962 -1.9365041 -0.89030606 -4.588566 0.27398986 1.1400242 -1.2886518 1.5726259 2.9290984 -2.3985538 -0.037370555 -1.7809598 -1.546516 -1.3314817 -2.4817939 0.5070864 -1.1008482 1.2543219 -4.4258885 -2.3936343 -3.470414 -3.2507253 -0.44009966 2.2563026 1.397503 0.582952 -0.026682958 -1.8300625 -0.9040593 -3.1655085 -0.1465545 1.6591926 1.8363159 0.49025303 -0.16943054 1.9351097 0.4320966 3.76296 -1.4793848 -3.1597338 -0.86009717 0.6844996 -1.6005754 1.2039707 0.051305726 1.1330245 -2.111234 1.5622654 3.1933012 0.34481525 0.8139478 1.5498636 1.5410197 -0.45078245 1.2533803 -0.06899248 -1.161745 0.38184363 0.41098362 -0.46772397 1.4175184 1.1329879 -1.8020304 1.4018701 0.6614581 -0.33033144 0.85870963 -0.3886012 0.39220706 1.8634359 -2.2956202 -1.307549 -1.9812946 -0.1062212 -1.7725598 -1.1276581 -0.9210195 1.8773353 -1.2039753 -1.8184428 -1.0236285 1.3324193 1.2201282 -1.7013278 1.0703231 2.7685308 -1.3158059 2.6772006 -0.37480026 1.4503202 -1.4858426 0.81086457 -2.459571 0.9359832 0.19519849 -0.46988785 -1.1765262 -0.045395628 1.5525389 1.23371 -1.2474062 -1.1120912 -1.0094151 -1.556552 0.6301429 -0.2249826 -0.13308516 1.425083 0.29944518 -1.5837386 -1.6426524 0.81859946 1.7867926 -0.9087162 1.6335565 -0.060926527 2.1025631 0.85443234 2.422671 -0.75250185 -2.194166 -0.4753642 -0.33912805 -1.8965442 2.6050665 2.8132875 0.9140079 -0.3036451 2.6443543 -0.06644799 -2.4266956 1.3296269 1.3191547 0.15500018 0.59923697 -1.1419995 4.0709076 -0.7260426 -1.1147796 -0.3950981 2.329162 3.3385212 3.300307 -2.0302293 0.44021124 2.2193043 -1.0053387 1.0595497 -0.6201761 1.8210878 -2.9426136 -0.72826123 1.0055325 -0.16620296 2.7290661 0.9778353 1.3256663 0.452411 -1.9245353 0.6526981 -0.44592875 -2.3635154 0.7071328 -3.5084362 2.025355 0.55558753 -2.0339758 1.4981312 -0.104269505 1.36215 0.20991227 -1.2748101 0.34836656 -1.0114944 3.8181903 1.7974043 -0.8418304 -3.933547 3.1023724 0.11535593 -0.62391955 0.69951737 1.5577351 -0.8764055 -1.6559868 0.26216966 1.4342608 1.7347294 3.3617837 3.8895261 -0.5753307 -1.2760916 -3.68742 1.3397192 0.5657014 1.1680428 1.155892 0.10778421 -2.6818626 0.06449806 1.6641107 1.9401591 -0.5196408 -0.8830035 1.3912555 0.5225008 0.61205226 1.8725034 -0.3189481 -0.5269463 -0.7363178 0.3746779 1.6854138 0.72207296 -2.4308925 -0.72207576 1.1583252 0.12415737 0.8082938 2.146544 -0.907916 0.744275 -4.030457 -1.1168131 -1.7806271 -0.006935686 -2.274032 2.4236352 -1.0982165 1.7178566 -2.4134684 -0.7753852 2.4917595 -0.688982 1.9053967 -0.39221787 -0.12659287 1.0315222 2.7619183 0.047671907 -1.0122138 -1.1797862 0.96543527 -1.7060341 -1.5582161 0.9698363 -2.774749 1.5809805 2.3727703 2.0165997 0.36674806 2.611718 -1.0548311 0.6243161 1.2124898 -4.524793 1.9851902 0.22168475 -0.007686967 -1.486454 1.2326634 -1.0154678 0.8668477 1.0455284 2.4734561 0.98893875 3.7682457 -0.8628709 -1.4082723 0.88052404 2.3785207 1.7377143 2.6879468 -0.5843524 1.1019466 -0.11546442 -2.6936252 -1.342209 -0.53508204 -0.36603683 -3.2690568 -1.1451831 2.9138467 -0.7800671 -0.2799267 0.38468063 1.4547163 -0.61238647 5.1497593 -0.001051724 1.4977326 -2.1946225 -1.364449 -2.7272496 -1.679062 0.10260683 3.5631971 1.3198235	Cysteine zwitterion is an amino acid zwitterion. It is a conjugate base of a cysteinium. It is a conjugate acid of a cysteinate(1-). It is a tautomer of a cysteine.
9833232	2.333388 17.550007 9.486731 -13.119098 4.759551 -32.376804 -3.5277133 8.290316 4.5536723 9.902603 9.18267 -19.132357 -9.990888 4.6062665 4.3375998 -10.129944 3.9944618 -0.45510504 -45.416576 12.808094 -16.247698 -23.356285 -12.56283 -27.174347 -16.556572 16.33769 4.202889 19.85294 -7.7351656 -15.25755 5.17271 -10.171299 1.8192099 20.144745 33.09591 9.466602 -14.097912 33.967773 -1.8346511 11.496561 -17.66026 -12.586207 -3.8142648 -1.3277688 -19.126368 0.41415 -5.716496 14.140059 -2.4610517 36.327446 19.64732 3.626723 21.59158 9.266649 25.763119 -10.98318 -1.6926936 9.994822 -3.0827606 -8.38676 1.0993761 -27.273504 3.3074813 26.891973 3.9200013 -0.4356886 3.4538507 2.2793279 3.2812598 -14.1578455 0.22187579 2.6072454 -17.447674 15.156673 -3.0780857 -6.0976033 -21.359205 23.680153 -0.43265623 5.451384 -21.218744 -11.117149 -3.9710953 15.535725 9.568597 -2.8094814 16.659279 8.021563 28.865305 -14.7599125 4.087922 8.945276 8.349715 -0.410758 0.53790116 -7.937701 11.285665 4.822554 8.185158 9.012537 20.201717 7.3552856 -24.079773 -1.4734114 -1.6678911 14.1329565 2.0103164 6.530201 8.149775 19.165836 -16.684168 16.102573 -7.2740383 -6.7034082 20.245687 -13.233103 -10.748627 12.78946 22.999468 25.406816 31.70258 10.750086 -25.646282 -4.3361416 14.587249 -48.55251 30.021986 27.361849 -13.837121 19.599854 18.183294 -7.0412717 -18.992338 25.172493 37.228546 0.55213875 14.234608 -0.1877947 38.280254 14.4434805 -21.242142 2.5175257 7.6705766 13.042658 44.82233 -32.826767 -18.313362 36.61521 -29.282269 5.0165906 17.196423 4.190951 -21.640427 9.626768 -10.226071 13.860234 30.258572 29.323803 47.10715 -6.683413 -37.264526 5.8213162 -18.440884 -13.325745 20.888239 0.10117899 44.1166 22.832687 -18.58642 11.857808 15.20891 28.794806 6.496709 -3.4772542 -8.510651 0.6722697 37.47945 22.65921 -24.284819 -24.270754 -11.783229 6.075352 -20.310562 2.9912798 14.167712 3.334655 1.8680264 -10.586141 12.984167 13.704074 11.6999855 27.37964 -2.9416432 6.472558 0.529967 12.260128 3.1652617 12.433603 11.698365 4.7875466 -7.641524 -2.6893444 12.323041 21.125698 10.23188 -14.370053 -3.504004 0.701012 -0.024781771 10.40835 -3.953989 -4.6319127 -0.81905055 -20.803679 -6.5056295 9.136827 -13.405355 -2.6041443 19.758081 -15.027515 -8.911643 7.670534 -7.364725 18.763504 -33.787716 -8.097787 -21.128345 2.9058921 -4.620022 18.319399 0.42440706 5.5691514 -4.650678 -5.1601615 -1.1700158 0.6376028 32.206352 0.28314406 -24.713955 -6.1370664 -6.255134 -8.975577 5.410386 -7.150204 17.576439 10.524029 4.433818 -13.974602 -9.457036 11.694451 13.683466 2.700447 -9.438905 11.072735 12.26731 4.113398 10.610543 -29.502344 -20.641306 -2.719855 -5.5751286 -16.924936 1.9034121 -8.32701 12.201427 -6.109498 11.677698 -4.5468197 24.557726 -7.881479 -7.67899 -5.456303 1.5946287 4.124551 20.421585 37.186687 -7.746038 -14.00745 21.371231 0.7265689 -6.4163523 -5.095525 -2.906232 -2.5157452 28.069248 -2.5632625 -5.7310534 -6.5995684 26.0592 14.59292 18.18436 -1.736218 31.52291 -2.4586568 11.848648 -27.629572 5.9444447 -4.9918156 16.804356 11.971403	Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0) is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid.
23657851	-0.22880228 7.6341915 0.24505082 -1.4122583 2.4969559 -12.220178 -1.3530157 4.985309 4.7856812 2.5111585 3.4047663 -6.10724 -2.014551 5.8270044 2.3119302 -2.634364 3.3105285 -1.6635789 -15.331598 7.9539976 -5.673591 -7.5133295 -8.410406 -3.9770713 -6.122998 1.0781059 -0.12050694 4.4967027 -1.9912456 -5.9897027 0.569747 0.7326642 3.6624048 4.576724 8.106728 1.7157869 1.5397083 5.4178605 1.6995509 -0.5577883 -7.351159 3.2551095 -0.8373199 -0.99586296 -5.8565445 0.80606335 3.0299654 0.34823996 -1.1299 5.308448 6.90661 -1.1062862 5.253153 3.6071782 7.5299377 -0.55858445 -1.7611551 1.1525636 -4.5544043 -3.5894876 3.0280862 -4.749013 3.9099739 5.3254366 -4.1074553 1.7645619 1.7878412 1.1201116 1.7395364 -0.8713919 0.8842554 4.0730367 -7.0651565 2.906958 -1.2205943 0.36410254 -8.071919 4.8664827 0.7202702 3.5730832 -2.7832098 -4.112101 -1.2212225 2.5304158 0.40917832 -1.4015609 6.3950524 2.52131 5.6873846 -2.9713433 -3.27837 -1.8735341 1.3287932 1.5688666 -1.4622278 -0.9390312 5.7317867 0.065368496 -0.63609844 -1.3636855 3.5885725 1.8173872 -8.311977 -1.6772958 2.5804 -1.0801482 1.0230073 -0.81972563 1.4061388 6.2394514 -4.660987 -1.4327264 -0.7108866 -1.2226851 6.8093677 -4.0231304 -0.8915135 1.5356747 6.3144183 5.4144564 6.1225967 -0.9637593 -10.364246 -0.29699385 5.1023064 -8.850692 11.703173 6.6562457 -2.8344984 6.0234156 2.3867218 2.8363614 -8.204989 8.557202 14.164411 2.092206 4.507515 -1.5996437 10.455599 7.8730717 -0.027797438 -0.63810277 2.6836774 3.6818373 12.605553 -7.726472 -4.0314884 10.436163 -9.094377 2.3384411 8.225358 0.20112367 -10.035432 0.41514134 -0.9568566 3.5316694 10.40976 6.4911976 9.453144 -4.3620906 -7.621944 -0.09398535 -9.6854315 -2.0880919 1.9477229 -6.4566145 17.733896 3.9006054 -5.9691305 -2.5768435 3.0116346 3.2384737 7.695376 -3.0006907 0.4293968 -1.925601 8.004825 4.429829 0.62000126 1.2506577 -1.6988212 -0.33207077 -4.2893066 -0.8197901 5.7346725 -1.4954181 0.22242537 -3.3634496 -0.8531052 -2.1694775 8.177133 2.161406 2.3598182 -0.5586276 -1.2726775 3.8790128 1.5723375 -1.7661835 -1.6479902 -1.0303755 -1.6061122 -4.390859 4.3948574 6.251071 1.1249568 2.410656 1.137522 -0.9806178 3.846881 6.770752 3.390398 1.2080632 -2.859641 1.6667199 0.07879627 4.8680406 -2.1518133 2.748567 4.1525187 -1.8667119 -1.6696916 -5.1900067 -3.9410818 2.6130464 -3.860682 -5.1869845 -3.8163457 -0.49957797 1.5751545 -1.1941503 -0.93446976 3.792593 -0.4394483 1.0283577 -2.4351323 1.128299 6.1626434 -0.09221637 -4.0781374 -2.5490916 0.15310138 -2.454832 -3.7145784 -0.8357368 5.3717194 -0.62500536 1.2616558 -3.4173589 -2.179327 -1.7392861 4.615201 4.6180277 0.7357552 0.77974945 0.056456193 5.321107 0.83017385 -9.4705 -3.2526355 -0.45485592 -3.2349534 -2.572384 -0.43218133 1.2191983 0.20368218 -3.003024 3.6701374 1.4893714 2.589684 -1.040717 0.63374364 2.6062064 4.352827 -0.9961862 9.9679165 3.904659 0.1660667 -5.191023 0.21090676 3.0011942 1.4321132 -4.5593376 -2.0823662 0.6676725 4.8445926 -6.800187 -0.7735954 -4.1155763 4.359273 -1.075323 4.4343214 -3.8471262 8.0705805 -2.6256196 1.2466216 -6.037767 -2.7626493 0.45700067 3.64989 3.6738799	5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole is a 1-(phosphoribosyl)imidazole having the phospho group at the 5'-position and a carboxyamino group at the 5-position on the imidazole ring. It has a role as an Escherichia coli metabolite. It derives from a carbamic acid. It is a conjugate acid of a 5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-).
11339719	-3.11792 7.453689 -6.900716 -0.074912675 -3.851471 -6.813363 -6.7553616 2.079748 -0.20720516 4.275769 5.4058843 -7.793281 -1.2221068 11.799878 2.8540828 -2.2038224 7.672036 3.2043023 -13.119633 4.896374 -5.0746813 -4.4131303 -4.4527297 -4.2912383 -2.7761176 -0.9594009 -2.0484629 9.16836 -2.7656891 -8.113874 -1.7963865 -3.2911782 3.8610587 7.296681 4.6222687 3.4624128 1.5000143 1.3371207 -2.6707003 -1.7312188 -1.2507693 5.985768 5.664372 -4.5390077 -4.84473 -3.4019039 7.6885705 -1.987722 -0.34708712 0.2908679 8.281971 -3.587875 5.313602 4.0130324 -3.6527672 0.7696901 -4.8676 -3.7605937 -7.119273 -1.1739774 2.1537607 1.5371257 -2.2520678 7.611086 -5.414408 -0.2517404 0.438895 5.6081424 -2.505314 2.0068653 -3.1853027 3.787196 -4.769178 -2.2350705 1.2679807 -3.3512287 -5.071065 9.606793 9.1493025 11.502661 1.8682234 -4.891152 3.594308 7.2184362 -4.02387 -1.7691524 4.726725 -3.3355198 10.592608 -6.325289 -2.1268728 -6.307119 -1.1274297 1.8064766 -3.3358665 7.1376796 -0.5175427 0.8583081 -7.831056 -1.0995055 -4.075073 -7.1627407 -8.451915 0.05010642 10.042632 1.1076488 1.8138754 -7.2163763 -3.0012212 7.591881 -2.9931905 -3.8865016 -5.404692 -5.5207233 12.89073 -5.6978188 4.888558 1.0267235 5.091259 9.023387 0.053760868 -1.4906161 -10.506721 -1.2778449 12.585025 -10.393242 11.627594 5.7391167 1.3409556 6.552337 6.7731853 -1.4584962 -13.095754 5.0457573 15.112654 3.599612 2.360784 -3.4982529 3.4210372 10.857355 -2.6772425 -2.3161526 0.52143854 7.004794 12.918648 -2.508321 -6.4525023 7.724282 -7.167735 -0.862902 9.06812 -4.097656 -18.727892 1.4944699 -1.1422412 -3.4967003 6.7965584 1.2566035 2.3866177 -11.435522 -1.9324778 0.24908428 -13.220827 -1.4631222 1.6362627 -7.039104 18.041403 7.0447636 -8.238147 -6.445329 -1.7992249 -0.86774707 10.771669 -2.2594361 2.6595259 -6.0097075 2.7404146 4.5308876 -4.039558 5.0338798 4.51134 -0.026486915 -6.1460557 -4.2071443 5.8539133 -4.1406455 -8.904851 8.630234 -0.83711517 -1.605575 13.272989 -0.84948134 0.16500738 -4.133262 -2.8955128 0.09032208 4.893127 -2.048613 -0.75954795 0.54634774 4.985839 -11.374593 2.3024592 6.285653 3.172101 5.299706 3.961327 -6.899034 7.7706466 3.8383012 2.86199 8.442445 3.07818 3.509127 8.006093 3.7868195 -0.2087926 3.5341232 -5.04022 -1.8367965 6.4301558 -17.849325 -5.304624 -6.0123296 -12.333599 -3.8716989 5.703886 -6.6360984 1.3805741 -2.5393178 2.1585143 10.061414 4.94121 -1.4535272 -2.8374038 -0.9199816 -1.0696735 1.1361148 0.8480308 -4.343215 0.72142875 -11.460587 -8.882771 1.446358 -3.4517844 -4.564096 5.4464087 2.0609574 -5.906744 -0.11539793 8.736396 7.765711 3.0822659 0.29921496 -5.564829 4.1480365 5.240344 -7.21376 0.47521725 -7.1359277 -4.3305974 -3.3785417 -12.469877 4.2714105 -10.507456 -2.5423226 -2.7756824 1.1838996 4.016484 4.9402113 4.6859503 -4.5326924 -1.2860166 12.180981 13.593416 -5.8052454 4.7429504 5.708893 -4.6294603 -6.011676 -12.108465 -8.914916 -7.2326856 9.318843 4.686787 -6.0986366 -1.6690745 1.1582317 8.776034 0.30946234 1.834473 -2.5608788 14.888017 -3.5052986 1.9085636 -8.039625 3.6708598 0.17423216 0.37484664 5.386221	Fumiquinazoline C is a fumiquinazoline obtained by oxidative spirocyclisation of fumiquinazoline A. It is a fumiquinazoline, an imidazoindole, an oxaspiro compound, an azaspiro compound and an organic heteroheptacyclic compound.
24796775	0.51888305 2.3839822 0.6879302 -3.1254597 1.6849079 -4.4147353 -2.262044 2.7383585 -3.3477871 3.7663164 5.7414355 -4.4508276 0.6857245 -0.063357696 2.082059 -3.7715044 0.3129736 1.7622812 -6.995156 1.3773651 -4.523679 -2.4443913 0.07717228 -6.548411 -1.4821941 2.7903287 1.271839 5.403772 -4.5845027 -3.5184045 -0.7454698 -2.1269076 -1.3001425 5.289106 4.8794956 4.853721 -1.8044921 6.758784 -1.0291734 2.3607483 -0.16182223 -4.696748 0.37052208 0.4908296 -5.998646 1.2174935 1.2671229 0.46112818 -1.45008 5.005942 3.110617 3.883218 5.0033345 3.8009007 0.9641375 -1.712904 -1.0857688 1.1761909 -0.24442963 -3.3735025 1.6106608 -4.288975 1.0640829 5.0608907 0.40383914 0.57194436 0.9246867 -0.22982451 2.3162181 -2.048605 1.7814198 -2.027822 -2.6472092 1.7792456 -1.2770749 -0.470105 -2.5198033 5.1206384 3.7355223 2.3193634 -2.2017558 -1.2277023 -0.387403 5.6325483 0.816109 -0.87865776 -1.5366424 1.1491475 7.1446257 -3.4534209 1.4340264 1.7776132 1.9662373 0.17682303 0.13244916 -0.3999798 2.9713347 -1.055546 1.8728704 3.929995 -0.358286 2.515823 -4.4774413 1.0278319 -2.498719 2.6249611 -1.173601 0.015261926 2.7861233 4.4986043 -7.178323 1.9554356 -3.9054248 -2.7272782 0.26621664 0.068506375 -1.6142983 3.7114356 1.9339577 8.0499735 7.7488513 1.2372557 -1.5189416 -2.3201747 4.3453054 -7.8948255 5.693547 4.589816 -1.3981785 5.798467 6.163309 -3.8159106 -2.0628703 3.6308796 3.9063704 -2.615878 3.1667235 -0.75510013 6.8461747 2.5389066 -3.81207 -0.36275846 1.0263894 2.1667523 6.668575 -7.1795173 -3.9715338 6.104873 -4.9106665 -0.53920907 1.7107455 -2.362775 -2.1671987 1.006309 -2.225785 0.910478 2.8954875 3.3054948 7.763678 -1.5252116 -5.50293 1.4294016 -4.0607066 -1.8909444 5.190847 -0.5559668 2.847175 4.532506 -4.2586656 1.9981318 2.9214878 4.623334 0.72532755 1.1879692 -1.0947299 1.1790881 7.943749 4.4184465 -5.6512675 -5.3939757 0.13537869 3.241554 -2.6473653 1.2635046 4.217462 3.643718 -0.36087057 -0.34063953 3.1553633 3.6309755 1.7857745 7.3401146 0.9048585 0.7230588 0.49297738 0.45859498 3.7603168 2.7380362 2.14935 0.49988338 -2.5452406 -3.0557039 3.7930188 3.4009402 0.64171714 -1.5719737 0.11888259 0.04885096 1.4798547 1.8678589 -3.8581638 0.9987775 2.2859964 -4.3233 2.1445005 -0.7194001 -1.3941348 -2.8237529 1.7646966 -2.506065 -2.9352102 3.8035908 -4.3980937 3.3227165 -7.5306854 -0.27754694 -2.9499865 1.3958292 -1.2167156 3.3367112 0.15551329 2.4653242 -1.7888838 -1.2663767 0.827579 0.6008477 5.929834 -0.4384374 -3.92494 -1.8771471 -0.78248847 -1.0425873 0.9679946 -0.7479686 0.058622748 2.8571773 3.0299213 -2.2741094 -3.0347154 4.363812 3.6821198 0.87840515 0.664024 1.622862 -0.561518 -2.5878692 4.6293335 -3.4636822 -3.2097812 -2.5895844 2.06729 -3.2993848 -0.78041506 -0.7293916 2.042384 -0.9984492 2.2616634 -0.73463535 4.4424257 0.12660357 -1.4614826 -2.6433294 0.4598483 3.2496247 1.8744488 4.861324 -0.9966556 -1.3191911 5.687956 -2.7790782 -4.4603043 0.73247397 -1.7620426 1.3813694 7.6710596 0.7980147 2.4489493 -1.7767646 5.8740516 4.0139484 6.1828995 -0.89496094 4.371222 -0.94535357 1.2055608 -3.1145334 1.5781871 0.7876375 2.9400203 2.1266706	(3Z)-dec-3-en-1-ylsulfamic acid is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (3Z)-dec-3-en-1-yl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (3Z)-dec-3-en-1-ylsulfamate.
24906330	7.874194 22.15473 5.344047 -10.347976 8.266137 -26.705555 -4.773223 18.113087 1.7909644 15.04206 19.239695 -18.341597 1.0829672 6.9123974 5.18869 -10.298173 7.0141363 3.1493134 -38.002655 13.749417 -21.5213 -18.766937 -17.999811 -24.317842 -17.872587 11.586595 4.88644 23.155859 -10.89291 -16.618122 0.74290574 -2.207664 3.1333034 18.919443 24.121265 11.297941 1.1596434 26.512228 -0.59683985 6.942107 -12.638371 -5.1523123 -5.8860493 -9.050947 -24.093672 0.14903612 5.236998 1.7973702 -2.5399225 13.015942 23.9738 1.9817995 14.918187 14.165297 20.055288 -10.07027 2.7754831 -1.139423 -6.989727 -15.10066 2.9875858 -17.780478 11.4163 24.338604 -0.7800683 -0.320332 4.5123487 1.1052932 7.6021914 1.204919 0.842382 5.3233223 -23.484266 12.892841 -1.8740481 3.6558816 -18.509722 13.373496 6.7964315 7.1578765 -12.584662 -9.690245 -0.094176576 14.140854 3.0317585 -2.7788103 12.99645 7.179778 23.266857 -14.717837 -2.4428422 2.4625897 11.630437 2.5732927 -5.737983 -2.329004 14.836754 -3.0893164 9.265734 8.405498 13.558901 11.875399 -14.61946 -1.63101 -6.001931 1.9567759 3.3650792 0.9537865 9.863878 26.854828 -20.213451 0.023630098 -17.17266 -4.813239 14.455807 -3.735031 -5.0217037 5.356606 17.150566 19.676435 24.642118 0.9693996 -27.567682 -0.673596 14.07432 -31.09764 32.22382 21.125212 -3.875004 24.55448 19.507807 -4.5565476 -20.135406 21.753355 30.628693 -1.8255827 11.352983 1.8239852 34.198532 16.546303 -5.2069077 -4.0943427 5.244222 18.911879 33.033863 -32.007 -10.873939 32.800133 -28.734058 4.174567 17.390768 -0.108538084 -26.883858 6.2253027 -11.151132 7.89374 21.739311 26.592054 32.676464 -12.747897 -19.605198 3.0072253 -25.180803 -13.846432 14.0936 -9.527877 32.63141 18.370398 -17.817873 2.0330734 8.882482 17.389275 10.821099 -5.3634434 -0.32623243 -6.4093676 32.09189 11.34275 -9.839505 -11.162141 2.0252314 -1.8767583 -9.432476 -1.2561684 19.91707 4.670822 -3.279025 -4.675072 5.5132647 3.663406 16.3165 18.75145 1.850846 -5.294218 -4.259411 9.61793 3.9914947 -0.01923865 1.4282668 -0.41728294 -11.35108 -10.48597 14.212595 17.187777 3.5042844 -2.3562336 3.0438051 -4.314868 11.838466 12.268138 0.95732355 4.631399 4.875156 -2.8572643 2.0809646 10.68253 -9.630985 6.816582 17.250805 -3.950932 -5.9715323 -4.1445737 -11.702078 11.137227 -27.235527 -7.6577487 -9.441857 1.1287766 -1.9960256 3.1274064 -0.4904923 13.685978 -10.045356 -7.8372765 -1.1336648 1.8149005 24.03946 -4.179167 -6.626161 -4.8275986 4.5394797 -2.3080924 0.7827978 -6.665912 13.125772 1.2544099 2.8143969 -10.603104 -6.404679 4.686838 17.561228 6.8828683 4.405528 2.4413977 -1.5694613 5.792355 8.496335 -25.266888 -10.024662 -5.937279 -2.5457227 -12.527034 -5.921071 -5.324535 9.328599 -3.7268307 10.401374 -1.6827792 13.51344 -8.178602 -3.7135086 2.5227304 13.202638 -0.9211657 20.279243 13.321324 -6.0487866 -14.734209 5.2572403 -0.8970726 -2.2640462 -6.136001 -10.324501 -0.6237631 16.826979 -6.440392 1.2484657 -7.053012 12.803769 -0.63069165 18.212778 -2.7871623 17.51148 -5.3453608 4.823045 -20.541037 1.5960149 8.099602 8.793137 10.099724	Trans-2-octadecenoyl-CoA is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-octadecenoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and an octadecenoyl-CoA. It derives from a trans-octadec-2-enoic acid. It is a conjugate acid of a trans-2-octadecenoyl-CoA(4-).
448978	-3.919164 5.310444 -1.932571 -3.9410934 1.601025 -7.9854927 -6.966294 1.0639302 -2.6450791 -2.296707 6.6840014 -6.5314903 1.203483 5.8488894 2.3608902 0.4796887 -0.30240732 -0.41630316 -12.197762 6.1509743 -6.8803296 -2.9536047 1.3802359 -7.9907794 -1.1625865 -0.6551661 -1.6034883 7.9904137 -1.5414549 -3.695053 -0.34000057 -2.5404832 5.5179944 5.5588636 -0.73794717 6.113886 2.277249 2.210778 0.39079714 0.18519393 -3.7713113 1.9392245 0.25687805 -6.7535114 -2.0325048 -5.7265205 7.1019826 -5.158663 -0.59361535 4.2088556 7.2460327 2.0422719 4.762162 2.7889874 1.3968385 1.1608082 -3.978861 -2.8704736 -5.4540462 -0.7387714 -2.4438598 -0.019182377 -0.5241451 4.3341184 -1.8809309 2.4757204 2.2204103 0.6730337 -0.44033128 3.4865088 1.6160023 5.2859306 -0.9888561 1.0893837 -4.145544 -0.97036713 -4.262868 6.1210184 6.791297 7.6798387 2.1236858 -3.7233865 0.023833677 -1.6038473 -0.86099434 -3.3556528 -1.3514919 0.98668146 9.665495 -0.47500926 -2.6163347 -7.930926 0.23668645 3.43206 1.7821314 2.7267783 0.18697774 0.635506 -6.8835087 0.93704116 1.0082343 -2.589587 -6.339836 -2.9374871 1.6802919 1.4543471 -0.70347154 -3.7542906 0.27783194 2.749148 -1.8794488 -7.068849 -4.4043827 -2.5401216 3.7327306 -3.023162 3.4434347 3.0663826 -0.34616762 3.4454002 2.121486 -3.533237 -5.2089577 -2.4138455 6.1889977 -5.715067 6.5467086 5.9356313 -1.1824218 -0.406403 4.5585003 -0.4108553 -8.515667 4.1717496 6.847279 4.7737246 -2.6001172 -3.6842568 3.7469537 2.701639 -1.4310389 0.041727915 -0.2563017 1.715531 10.12058 -10.163883 -2.3924294 2.7876272 -5.366586 1.2221476 7.126598 -4.05152 -9.655121 1.9071211 1.5575335 1.0542811 6.1460824 -0.32949245 -0.0015613185 -5.7452393 -1.209158 -1.412027 -4.263374 -2.7738135 3.906061 -4.585603 12.408666 5.213306 -4.5794888 -3.2474985 -0.7052198 0.042275175 6.961707 -2.33132 3.575871 -5.5559044 5.604915 -1.7888687 -6.7787633 -1.1222131 5.5986404 0.48120633 -5.9979134 -1.4839767 5.459982 1.7010517 -7.3593926 2.8767262 -1.109102 0.43445364 8.611307 -0.8311371 0.7242177 -3.1010725 -4.4245577 -3.0330658 3.3627894 -1.7763286 -1.1457872 -2.210091 0.79836977 -7.4203534 3.3224008 2.600987 0.9997659 0.8987882 -1.6322412 -1.0316432 5.5905476 1.9085475 -4.0711393 5.310401 1.7433212 1.8869634 5.556032 2.209976 -4.4793096 2.7683785 0.52455163 -1.7182673 4.2825723 -9.260374 -8.214883 -1.5937108 -6.179474 0.08242265 5.044485 -3.9792836 1.3688326 -1.3428061 3.8246582 10.341787 1.242207 -2.6053605 -2.3434916 0.078657806 -0.22295192 1.2818998 -1.9332819 2.4126585 -0.45062965 -3.6534438 -0.16918012 1.8485726 -1.4115394 -2.7460465 3.8399782 -0.36883205 -5.9530845 1.1798706 0.46116048 5.3066654 4.3699255 -1.5983584 -6.772643 -1.4480906 2.9666293 -2.8978932 1.970568 -3.5084512 -1.4915944 -1.1029606 -3.3772626 3.3891606 -5.9226255 -1.5970277 -1.7191662 1.3932229 0.7279808 2.6043305 3.4658046 -4.5673747 0.7084274 7.911184 12.3936205 -4.613668 2.8618717 5.31163 -0.4908283 -0.30191177 -8.800198 -7.978817 -5.4340525 7.165857 3.3579233 -0.20918132 4.0777664 -2.3901572 3.9238558 -1.7436198 3.0435863 2.6440501 6.1487813 -5.935815 3.0928893 -2.6243246 -0.18483806 2.0838807 1.1563717 3.7233658	(R)-diclofop is a 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid that is the (R)-enantiomer of diclofop. It has a role as a phenoxy herbicide. It is an enantiomer of a (S)-diclofop.
71306371	38.916084 83.87744 -23.568407 4.846199 6.338662 -78.95658 -0.13499716 65.36928 71.63729 12.858652 38.42684 -56.65775 -0.6394477 109.50958 6.5624437 -14.747447 46.272415 1.703635 -142.71114 77.89383 -43.11605 -68.086784 -67.8506 -29.214172 -55.14462 -8.086128 -4.965976 69.90679 -15.927683 -59.553364 -0.33585763 10.542408 28.329302 49.37349 79.59981 19.32762 19.247604 51.592377 -24.304068 -28.702047 -19.516388 42.07303 6.277406 -41.063366 -50.301884 3.0878034 22.638563 2.8417952 16.863276 16.006254 63.779137 -39.821842 26.296421 42.854435 45.08405 -41.31286 -19.766642 -35.701073 -56.611706 -17.569933 10.321822 -5.1219754 23.407703 58.239143 -40.374702 5.528128 2.5185218 41.241558 31.81092 -11.722297 12.33166 20.870916 -60.6274 21.371902 -1.9782934 -3.304946 -77.989624 61.92905 41.214825 40.948654 -28.750456 -55.503017 28.076513 28.82205 -28.962276 -15.5372925 66.47688 19.387964 56.675602 -58.40021 -23.914385 5.110145 20.268644 13.034984 -35.26566 13.845466 52.126606 -18.069986 10.300909 -13.522198 7.679766 -5.4556503 -83.21237 -12.872121 46.843147 -3.8324506 25.426302 -38.981544 4.3123975 66.1987 -47.752365 -10.263094 -5.844282 -5.0141373 68.99857 -23.237612 2.8987741 -9.284608 54.833622 39.813694 59.30579 -0.36469984 -113.658424 -23.505474 56.72737 -90.45185 104.70551 36.551674 -5.97358 66.8047 45.1126 14.403187 -93.462326 77.57411 127.69074 10.219186 74.95675 14.298913 66.85637 101.29928 15.900241 -20.708458 -4.435201 39.683735 118.57615 -28.079437 -23.31933 107.23559 -66.59691 7.6883683 64.35905 19.133484 -130.29677 -13.051161 -18.17092 24.839115 89.60368 66.781136 55.78176 -44.832855 -59.814796 -9.27926 -128.27591 -8.866931 17.472847 -59.270145 130.58232 45.800915 -62.92932 -24.894089 33.466213 18.404043 62.44885 -32.18546 1.325783 -22.855928 81.746216 42.27461 36.82009 46.887043 -11.1809225 11.86263 -18.992922 -5.70279 45.272995 -26.75537 -2.5203638 -16.316916 4.8410707 -26.809286 50.661854 25.282423 6.294658 -14.690951 -24.55092 44.337875 -2.801174 -33.140717 -34.20233 11.973998 -16.567265 -45.45803 34.242958 49.541794 48.54643 35.99779 12.251732 -44.423595 30.14562 50.649048 37.77528 16.180262 -25.765892 37.102184 -7.4393086 30.628578 7.7461724 34.210754 12.098894 -34.43698 -31.282946 -71.01543 -34.235146 13.440056 -47.507286 -62.440235 -26.992403 -28.037756 17.913326 -35.818645 11.008426 42.577843 6.3674526 11.128972 -34.343227 -5.4793444 55.077816 -0.106106944 -16.631596 -24.110538 13.974347 -51.823368 -38.749134 -9.089533 30.673695 -20.286491 21.228935 -21.824024 -14.463386 -9.066556 33.18875 38.291843 16.572105 -1.2563008 -3.218101 47.4434 -2.4772313 -88.1928 -23.488964 -6.3087974 -21.842047 -16.336853 -33.002182 14.703065 -12.104196 -24.323633 14.887795 -6.386339 -0.7710446 -2.7749178 22.384058 23.189737 26.234858 -32.349686 77.54368 24.891005 19.78754 -48.25094 2.766465 5.999795 7.180156 -53.97477 -38.060192 15.5982275 24.759172 -71.54559 -18.50625 -24.879574 39.67817 -8.667429 -9.963449 -42.639828 95.35373 -32.43269 2.7458045 -54.195797 -30.118122 7.673953 3.8477137 34.252785	(dT)10 is an oligonucleotide comprising ten deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 5'-end residue and a dTMP 3'-end residue.
443103	2.4837756 8.303273 0.08542763 -1.8500788 -2.1261 -15.3772335 -3.8312056 -0.054786056 6.8152966 5.452507 4.0229077 -7.071798 -5.619234 12.202395 4.421326 1.3626157 9.034872 -4.4875774 -18.185991 10.51679 -7.7564883 -11.781321 -8.682954 -6.237106 -8.193756 4.0240974 0.95025784 12.673784 0.6136419 -4.658173 1.8875782 1.4993979 4.112863 8.8769 13.479362 0.30072927 -2.0907261 7.3058805 -0.78252774 -0.3891903 -11.239402 4.209509 4.985304 -1.8757684 0.025752261 -2.8757343 3.6516938 -0.44894972 -2.2290926 13.106887 6.806166 -4.4643197 7.1746945 -0.20927346 8.181487 5.423934 -4.227274 7.1129923 -3.555952 0.17255871 3.4667552 -5.5087776 -3.3271916 8.279458 -5.209944 -1.7598232 2.3720505 5.401255 0.30561164 -5.7270904 -1.6101376 5.5557847 -6.3556094 1.672744 2.8913388 -8.247531 -12.265073 12.799579 5.028417 6.2944937 -4.511963 -7.371092 -2.7010527 5.096129 3.7727952 -6.6928086 5.2607393 -2.0014863 11.694095 -5.512009 2.083261 -4.7924843 -4.054384 3.4474635 -1.5394771 -0.1257471 3.3747928 1.7921779 -3.8879638 -4.129824 4.533954 -8.175467 -12.817711 -0.09386581 11.363404 5.2347665 -5.98675 -6.3267407 -2.723946 6.7186623 -8.274753 1.9473385 6.0922546 -1.9899513 13.271764 -10.646056 -0.56027263 3.58984 8.892598 8.678129 6.1904655 2.6058109 -8.886153 -5.4232473 9.795737 -16.612831 13.808307 7.719076 -10.76148 7.721847 1.1892651 3.5665731 -13.147108 7.667655 17.982616 6.7523384 5.762106 -1.081177 11.251658 12.087344 -7.823958 0.2887311 2.9356587 4.7718544 12.890786 -6.9675703 -8.166665 9.262261 -9.2779045 3.3677454 5.9407387 -0.6197848 -10.312183 1.6175814 1.4853286 2.6820343 14.499369 4.649804 11.242175 -7.6957674 -13.85028 1.3442272 -8.111001 -2.459171 -2.5703945 -3.8295727 21.62288 6.4354615 -8.52021 -3.6160016 2.413464 6.0847735 6.6989927 -0.9277429 -1.8924415 -1.598359 5.9959784 9.671623 -4.5215917 3.9332788 -3.9940038 3.235285 -12.870939 -0.828639 5.1219754 -2.94375 -0.83811677 -5.1630692 0.6192713 0.5107159 9.863922 4.336879 4.7868423 -0.17800966 -0.8694042 4.1257 5.936332 0.52253556 1.5543553 2.2991025 4.5308495 -2.2319355 6.469638 9.71953 5.5586686 3.366947 -0.18808842 0.43822792 2.1729348 7.907717 0.66360325 0.8465562 -6.378239 -3.9379306 2.0575624 6.670678 -1.3513682 -1.9665723 1.1807349 -3.8453937 3.2153714 -8.920304 -5.37555 3.6545641 -2.3850443 -9.476349 -3.8508015 0.7624675 3.040292 1.6234733 2.1266363 3.897905 4.8785 0.8292467 -2.6451626 2.7572095 6.2564564 1.2021675 -6.3691974 -6.5138545 -5.891436 -5.6379876 -5.6730742 2.6910899 0.31056917 -1.4339962 2.3922539 0.31641674 -3.2747285 -4.743842 3.6662805 4.8428607 -3.5823827 5.0624037 2.3761916 8.892217 4.865034 -11.528533 -1.8161154 1.5734344 -8.52729 -1.9928391 -2.608399 1.5192864 -7.126863 -5.0262256 3.430869 -0.3229913 7.0453854 1.0375354 0.01999095 -1.0401735 -1.3830535 7.8248997 14.977984 4.028335 -0.039217204 -2.917896 0.53022754 -1.219014 -6.9493475 -8.722952 0.25636268 2.3718734 4.97177 -10.718307 -7.7610254 -4.4015417 12.611992 4.3854957 1.691438 -5.4989386 17.651342 -0.9599028 0.052469194 -13.995983 1.1947924 -5.725757 5.88743 6.222894	Estriol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is the 3-beta-D-glucuronide of estriol; a steroid hormone ligand recognised by the monoclonal antibody 4155. It has a role as an epitope and an estrogen. It is a 17beta-hydroxy steroid, a 16alpha-hydroxy steroid and a steroid glucosiduronic acid. It derives from an estriol. It is a conjugate acid of an estriol 3-O-(beta-D-glucuronide)(1-). It derives from a hydride of an estrane.
5459993	1.432246 -0.83224535 2.414463 -1.3664982 -3.8322637 -3.6379645 0.95087856 2.1966205 -0.13078901 4.431271 0.97851354 -0.17843956 0.4356816 -1.567646 -1.0299146 -2.1057382 3.4708452 -1.0865151 -2.5921187 0.99542135 -4.3953843 -3.300167 -0.99243397 -4.971041 -2.0051346 1.3241818 2.4717004 4.6350803 -1.8371046 -2.9477813 -3.1640875 -2.6318734 1.0838267 3.8680506 1.6179398 2.1125576 1.5816659 3.6263945 -0.49021026 6.33357 -2.1765552 -1.3475947 1.4162104 -0.35426462 -2.4625392 1.3014259 1.8142734 -0.8870359 -1.9831977 1.090662 3.283186 0.7161794 3.6670003 2.274892 2.7995126 2.9235065 1.7768838 -1.0593867 -0.8244209 -1.0876572 2.3986042 -3.567401 0.8245025 1.9535223 -0.0035656095 -0.391257 1.9101733 0.19728482 1.9032768 -1.1642115 1.1546074 2.3098834 -3.982393 0.27542967 -1.9296579 -0.42608193 -1.5956861 -0.38283572 0.40724266 0.24745017 -0.9343739 -2.367607 -0.036626272 0.5442566 1.8491335 -1.0195359 0.104333416 4.477489 -0.12130503 0.71071285 -1.3676841 1.7203428 -0.05114772 1.6228478 -1.9934478 1.3019332 1.18515 0.6839458 0.11349714 0.15138714 1.9153191 0.3817894 -0.23686332 -1.2351607 -2.8283372 -0.3612107 -1.579988 0.59784675 1.9394357 3.0698805 -2.074438 -0.6123412 -4.060347 -1.766668 0.25110167 0.58663696 0.90544045 -0.20546377 1.2473632 1.2611948 2.7571278 -0.91251105 -1.4971869 -2.4490047 -1.4478753 -2.6428862 2.1843185 2.8854525 -0.2423206 3.2378132 2.5746038 -1.9018962 -2.9664752 1.200964 1.6920356 1.3059607 1.3514156 0.7017353 6.435577 0.12534252 -2.922472 -0.5705201 0.45987153 4.169291 4.3020773 -5.252992 -0.70494866 2.846617 -0.80940235 1.2979848 0.28528205 -1.9784302 -4.0710344 0.32705095 -0.7557671 1.2416903 1.9459163 1.8166944 3.937218 0.21051008 -4.406234 2.1183739 -1.5740856 -3.3472269 -1.0990858 -2.646031 4.098349 3.4880004 -3.066979 1.333088 1.3536491 2.8658667 1.2500108 1.9693058 1.2311418 -1.9021403 4.2922144 4.263805 -0.7480372 -1.8892398 4.230942 -1.249446 -2.2834837 1.445001 0.82687354 -0.876751 -2.712055 2.2348697 0.21056145 2.2707083 4.2363057 3.4441948 0.9923546 0.21830177 -1.146473 3.3766458 2.3850286 0.41633964 0.15356293 -0.80869305 -4.336242 -1.430986 2.3822598 3.7357624 -2.205061 -1.2447153 1.4674757 0.7850597 1.6456016 1.8484075 0.99762464 0.15713944 -0.06370691 -0.57939994 2.2379522 -0.11519738 -4.1417184 -1.6105936 2.470026 1.2600253 0.59926736 0.06006161 -2.0599978 2.5589628 -5.0061293 -2.480803 0.34008262 2.4878876 -1.0391426 -0.76068455 1.6582656 1.8259001 -1.8289697 -0.53250027 0.8241078 0.73607904 3.6699538 -1.6307068 -1.1096479 -0.53983593 2.216316 1.1439285 -0.92897874 -1.3237654 2.331524 -0.7055097 0.2850221 1.3290114 -2.4520488 -0.5491779 4.070682 3.0994766 -0.4021645 1.8750105 -1.8201464 0.015306026 2.3533869 -2.12702 -0.5728808 -0.45509148 1.4715741 -0.7539382 0.70864666 -1.4943635 -0.040747277 0.52983737 0.8172031 -1.0172696 3.065288 -0.89002824 -1.2820315 1.1747695 4.47367 4.1200433 2.9715579 -0.42629027 -0.5359795 -0.6411615 -3.204022 -1.4137921 -3.6888554 0.119794846 -3.3885143 -2.8883939 2.4998667 -2.055024 0.47994453 -1.8000667 2.5619235 0.7851742 7.151596 0.6734731 3.5568483 -2.4014337 -1.3054658 -4.400596 -0.2958216 3.1441016 5.0997586 1.5467029	3-hydroxy-3-methylglutarate(2-) is a dicarboxylic acid dianion that results from the removal of a proton from both of the carboxylic acid groups of 3-hydroxy-3-methylglutaric acid. It has a role as a human metabolite and a plant metabolite. It is a dicarboxylic acid dianion and a 3-hydroxydicarboxylate(2-). It derives from a glutarate(2-). It is a conjugate base of a 3-hydroxy-3-methylglutarate(1-).
25811	-1.3889335 0.18779494 -2.6003559 -0.112145126 -1.4081291 -0.99802077 0.7583498 1.2598053 -2.4821668 2.5056221 0.97332203 -2.6516593 0.42911425 -1.2000564 1.0155302 -1.320422 0.9087272 -1.4130943 -4.176825 1.89975 -1.4358116 -1.4963659 -0.67434645 -2.0492723 -0.45006084 0.99467456 -0.40294892 1.3682511 -0.36636588 -4.7646494 -1.127552 0.372706 -0.7015902 3.2345824 1.1513026 1.5485471 -1.674593 3.7709208 1.3003876 1.7594359 -1.923213 0.5146585 -0.85072625 -0.47596627 -1.5831902 1.2103031 0.9270772 -1.8226923 -1.272025 1.0528436 1.624509 -0.7519733 1.2595146 1.6536818 2.1606925 0.903248 -0.13426998 -0.303625 -0.69802165 -0.73466545 0.22636715 -0.89090866 1.5346746 2.742515 -2.4959357 1.3677595 1.411491 -0.18739885 0.10512154 0.038983583 1.1488067 0.441374 -2.763955 1.0223446 -1.0170343 -1.0936172 -0.7238209 -0.10592109 2.1721 1.829944 -1.3665105 -1.7996011 -1.2941055 2.1636972 1.3267629 -1.129892 0.37864304 2.0253172 1.2643541 -0.06740785 -0.30721015 1.0763386 -0.88707256 0.9152775 -0.823015 0.49151498 0.28286326 -2.3323333 1.5005584 -0.30466205 0.23886861 -1.0618298 -1.4100236 -0.71351135 -0.53711545 0.27214146 -0.44434327 -0.45433694 -0.96544224 1.767106 -2.9053264 1.0424935 -2.7856584 -1.1875116 -0.01787828 0.07078426 0.27208972 2.0714269 -1.2498701 1.8478543 0.8499233 -0.16409218 -0.9516498 -1.0331324 0.36673114 -2.16441 2.4557283 2.6808426 -0.39497027 1.6637803 2.98597 -1.3044897 -2.945526 2.211105 1.1115088 -0.50371045 0.6548608 -0.96941394 3.8736558 -0.11278289 -1.8903719 0.05444318 -0.35045135 0.65342754 2.5547903 -2.1053264 -0.9687835 1.859371 -1.3624822 0.10931682 0.99023455 -1.640662 -1.7984655 0.57354003 -0.044630937 -0.5018423 2.2367303 0.59717226 2.1294017 -0.6331453 -2.7801332 0.028426725 -2.4803495 0.27196178 0.56136286 -2.114386 4.0160675 3.0866122 -1.5382813 1.0282152 1.0908395 0.6200974 1.9387779 1.7437019 0.74919266 -0.72498035 4.022532 2.1239927 -2.9212303 -1.1990525 1.1167545 -0.50900054 -2.3414652 0.5824832 1.1016268 1.3035761 -2.548195 1.9033357 0.007389359 0.30623102 3.249834 1.7803472 1.304021 0.2748348 -0.47330144 0.27766824 2.3469856 1.1627034 0.86701775 0.062455945 -1.6202693 -1.5718895 0.6445006 1.4424754 0.42384115 -0.95024353 1.1621599 0.5867125 -0.025990808 1.3118281 -0.6285044 2.3956382 2.3072689 -0.89794016 3.3173757 0.07196617 -1.5258541 0.6589817 1.0047513 0.48916596 -1.0236996 -0.15308255 -1.0477835 1.7396444 -2.7266686 0.15535015 0.61838 0.52648807 -1.0520096 -0.07701352 1.391007 1.1586403 -1.6920912 -0.3826713 0.18966375 2.21831 -0.5314224 -0.38296103 -1.4736367 -0.43670458 0.7623637 -0.39023775 -0.95095134 0.71866596 -1.3205124 -1.9691653 1.4367664 0.068401486 -2.0162313 0.27567706 2.533251 -0.4794265 0.537336 1.9352673 -0.41500366 -0.05077365 1.8488892 -1.2176753 0.20213562 -1.1337309 1.4934831 -1.4744469 -0.14417794 -0.30189526 -0.4171619 0.766994 1.2238424 -0.4709974 1.6047142 0.52000946 -2.0485091 0.3460043 2.050219 2.3248122 2.1392727 -1.3067719 -1.5239341 0.3011778 0.043402255 -1.570085 -3.0016418 -1.021718 0.37763283 -0.2873938 1.3674579 -0.9709642 1.9735 0.005496638 1.1209631 0.783005 2.204975 -2.1959972 1.7804329 -1.1159565 0.41583198 -2.2035215 1.0667188 1.8199885 3.5762832 0.7324299	N-nitrososarcosine is a nitrosamine that is sarcosine in which the hydrogen attached to the nitrogen has been replaced by a nitroso group. It has a role as a carcinogenic agent. It is a non-proteinogenic amino acid derivative and a nitrosamine. It derives from a sarcosine.
90658497	-1.6394769 4.978171 1.8258488 -7.453846 0.7433875 -12.435792 -3.1054454 5.122371 -6.7779293 5.3425 6.0983877 -7.6103797 3.2328007 -1.7841909 1.2565001 -6.1529937 -0.7742543 1.1895773 -9.659249 6.646291 -11.451539 -8.024132 -5.8533916 -13.082263 -0.73586136 4.999809 5.5484514 7.348279 -6.174016 -10.069941 -6.3535905 -7.8237567 2.552393 6.8525205 3.1016245 6.3248634 -0.50115335 8.949792 0.52965593 12.6082 -4.4105744 -4.188971 1.1872225 1.4975607 -9.294627 -0.30659255 5.0251117 0.06490937 -5.244513 6.7888174 10.931819 2.1369252 7.010851 7.0758734 5.81285 -3.7116382 2.261114 -3.3629289 -4.1972027 -1.0828118 -0.5855829 -3.9318738 3.4414601 3.7560813 -5.524355 5.24772 0.4799258 -0.11608951 -0.09017051 1.6894004 2.390092 7.5833483 -7.3325186 -0.86869776 -6.2891726 -1.1995074 -8.151942 -0.8378997 1.4796994 9.342124 -4.58731 -7.286677 -1.984703 5.1349225 1.8932815 -3.645985 1.8123747 5.0232053 3.123564 1.7848964 -1.6272371 2.0695138 -1.5932465 5.614215 -2.2616107 0.9807098 0.46631888 -2.3625102 -7.731044 0.23875116 0.19404978 1.7421479 -8.003624 -6.3404055 1.26284 -3.2097409 0.32425535 -5.143104 0.4548203 7.1274343 -5.620469 -6.382966 -9.174347 1.3744572 5.396955 -5.0687113 6.105464 1.9459779 3.6732001 8.844172 6.845169 -3.16711 -7.1195893 -2.6774116 7.331547 -9.468409 10.7229595 11.495892 0.7840611 4.9673247 13.450193 -1.0864356 -8.43842 7.380603 7.1098413 -0.121160395 -2.959061 -7.0661654 12.192413 3.9487295 -3.6502166 -1.7576436 3.7992687 12.232692 16.042645 -10.604006 0.5080642 5.226414 -8.940787 3.7839005 6.5837646 -1.0412104 -12.469212 0.13698138 -0.89854836 -0.9899508 8.860296 3.345472 7.6532125 -6.7491183 -11.854792 3.2116296 -4.515134 -9.48266 5.9406605 -11.076602 11.48629 5.5191813 -7.2281303 0.9630645 -4.2290444 3.9463868 5.1624184 -0.8601284 3.823742 -4.653164 12.039075 7.242632 -8.268128 -12.523825 14.641853 -1.0312283 -5.6048613 1.6797401 7.658049 1.0285546 -9.406303 2.4660692 2.3064475 6.009297 13.259951 7.943111 0.3594756 -4.2954392 -11.714918 2.5530653 3.8871756 3.3085365 1.183397 -4.1378636 -6.9789686 -10.958852 5.069991 5.662417 -2.0196013 -1.750857 5.0174 1.2572961 8.243252 6.0887275 -2.2952328 5.5522943 1.9632113 -2.077171 7.840884 3.2460976 -10.856719 -0.69901985 2.3402379 -1.7842095 1.681575 2.0147855 -6.143447 1.2515163 -15.447396 1.2821187 2.179443 -0.4213946 -5.1549735 2.0909402 -0.124919236 6.342072 -5.338088 -4.8663034 2.1287348 0.18842384 5.2497354 -1.613108 0.26262423 1.6635147 8.405809 -3.5150352 -3.5635796 -3.5106778 2.539331 -6.348502 1.6178784 0.11092405 -6.86667 6.8968444 9.807972 7.620245 0.27105212 2.7016747 -6.8441625 0.71363986 11.062029 -10.871631 2.8826008 -5.968507 2.8915062 -8.739731 -4.697581 -0.9866143 -3.4364436 1.4363565 3.601909 4.514467 9.561085 -1.3349569 -2.7627842 0.58088535 7.513837 14.789857 12.874565 -4.7974424 3.3416414 2.4024034 -4.6453056 -4.9616013 -8.423066 -4.1576095 -6.8922806 2.9110076 9.756867 -2.738604 4.0033565 1.0633329 8.454513 -2.1469214 15.030665 1.5465031 8.450298 -4.758381 0.7880628 -7.1723585 2.413235 2.3713176 9.325445 3.970847	(E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate(1-) is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate. Major microspecies at pH 7.3. It is a conjugate base of an (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate.
440092	-2.1147897 2.3711245 -3.5262434 1.275979 -1.4699193 -1.5907513 0.13499865 0.2766913 0.40713817 -0.1750959 -1.9160599 -3.4041905 0.17025036 0.81468904 -1.6983442 -0.5029789 0.8715845 1.6568208 -3.3878274 0.645556 -1.5002431 -2.2895713 -0.4294765 -2.5701323 -1.6161036 1.2966447 0.30853617 1.4853278 -1.9586852 -2.548586 -1.8981318 -1.3636414 1.8787341 3.5883694 1.5579039 2.3853395 -2.0896356 0.33146846 -0.8199342 1.9646062 0.7739922 0.64067465 -1.4561054 -1.3621522 -3.1894426 -1.192866 -0.2242759 2.5716336 0.3478086 1.4324679 1.0880272 -0.04187098 0.8670099 2.9698467 -0.04118979 -0.2633602 0.4179624 -1.1441059 -0.010284033 -0.5171382 -0.18499094 0.3085487 0.32672787 2.1124907 -2.2082398 -0.32143277 2.7063816 4.28688 0.6078576 -0.86180437 0.6886263 2.2837257 -2.1216097 -2.2764513 1.1980118 -3.0787528 -2.9658217 2.9904456 2.708838 3.7602062 1.0111293 -4.0457554 0.9667355 4.069154 0.3605781 0.08887496 0.37980974 1.002494 2.4791868 -2.702259 -0.9655916 -0.22795765 0.74375504 1.452769 -2.1307905 2.4029098 0.58223844 -0.7276878 -1.2738354 -1.1525092 -1.2496537 -1.8717134 -4.117229 -1.357326 3.812687 -0.40618235 0.52893525 -1.5791911 -0.83577335 4.2838683 -1.4453301 -2.2406454 -3.560615 -0.771965 2.0603828 -0.27635393 1.8794336 -0.48501378 1.3840435 2.9304533 1.6259851 -0.9501823 -5.2565255 -2.8152277 3.3722136 -3.562439 5.723206 0.988484 0.50053537 3.5386083 3.234248 -3.0047069 -2.0994723 1.903327 5.4307537 0.8102432 2.2353911 0.35279986 4.1086826 3.8447094 -0.49603665 -2.1102328 -0.40680903 3.6536314 4.449151 -0.7838137 -1.9258178 3.102336 -1.5538256 -0.55554163 1.1447722 0.4753847 -7.1714363 -0.4242546 0.19458055 -1.1527499 5.833528 1.2330729 2.7853718 -3.2982137 -2.6559687 1.8362118 -4.832784 -0.81841743 1.3694795 -2.6026728 4.912808 2.771042 -3.257276 -2.4420884 -1.2231952 2.0782826 3.0808785 -1.4671309 0.1000386 -1.6931635 2.463526 4.2214327 -0.47528225 1.543202 -0.06272924 -1.4719244 -2.7490835 -1.8474556 2.7635245 -2.3517215 -1.5080624 2.79781 3.2009895 -0.44904992 4.16702 3.0736356 1.8402783 -1.0061579 -2.0061688 2.043585 3.1093776 0.9988643 -0.02434367 -0.88954043 -2.6291776 -2.7877119 1.8677752 4.380248 -0.40614152 0.6982098 1.4700415 -2.0130875 0.72025657 0.85344887 2.3933992 2.0392838 2.3333385 -1.507016 4.4637547 0.123919725 -0.8658042 -1.0639029 -0.46819454 -0.3649891 1.6222416 -3.2363155 -2.2175746 0.5788083 -4.8624444 -2.3296657 0.6292698 -0.93551916 -1.5860971 -1.6206735 0.2152375 1.4360702 0.061143015 -0.9343113 -0.48521575 -0.33681288 3.0461216 -0.057829395 0.33850676 -0.75985223 1.2143294 -2.3488615 -2.417207 0.9911345 -0.12870964 -3.5371497 1.0717561 0.30378798 -0.28553593 0.01996246 5.982918 1.1580027 -3.4082363 0.93303794 -1.6240966 1.6836226 3.5645938 -2.8154812 -0.38749257 -1.9029068 -0.3903352 -3.6783602 -3.8150618 0.8584385 -2.8135226 0.10053199 1.0487249 -0.09133381 1.9281689 -0.32990673 0.097126275 -0.43378875 0.2613686 3.0920086 1.3677595 -0.76803666 0.5414978 0.36123252 -1.3741435 -3.1840918 -4.7843733 -1.3488951 -0.6411762 0.6984256 3.2350554 -2.502374 -1.4579233 1.3735497 4.2466283 -0.60817885 0.9344574 -2.789812 4.469806 -0.8532628 0.2479658 -2.1231344 2.804319 -1.687417 0.99466753 1.997635	L-5-carboxymethylhydantoin is an imidazolidine-2,4-dione having a carboxymethyl group at the 5-position. It derives from a hydantoin. It is a conjugate acid of a L-5-carboxylatomethylhydantoin(1-).
21803	-0.86323667 5.9907074 -1.9684509 -1.5318973 2.7734785 -2.421817 -6.562997 -1.6760427 1.0833228 -1.6074269 9.246361 -6.2506 1.006 7.604971 1.6611768 0.77962905 2.2021906 -1.0918609 -12.564336 7.6318035 -3.87391 -1.9907959 0.2565382 -3.5937138 -3.8333514 -0.55215913 -2.8983245 6.3543615 0.063233554 -2.7996738 -0.78123045 -0.77043486 3.941249 7.1893744 2.3955276 4.4161897 0.44843826 2.8770459 2.9818192 -3.8863103 -2.0825016 0.8627114 -3.3409283 -5.218884 -1.5229372 -3.6582136 5.930335 -7.165773 -0.7077594 1.8668902 5.543609 -1.8188609 4.875794 3.0159254 4.3865676 2.3607435 -3.7475324 -1.8277239 -6.2852254 -1.6695151 -0.7497032 -0.52461714 1.5347731 7.4744616 -0.73723733 -0.30174664 0.5608846 3.1276822 -0.57832295 3.3061056 -0.34951156 3.3139617 -3.3276324 0.25118303 -1.834969 1.7077663 -3.8342116 4.212516 6.221707 5.982834 0.49593914 -3.0056243 -0.57219666 -0.27632913 -2.3352432 -1.263086 -0.118527085 1.6836326 7.944626 -1.698487 -2.3373706 -2.5959725 2.5130093 3.0382316 -0.75952697 2.5073662 1.27009 0.9972851 0.18364368 0.827505 3.7850542 -0.4032163 -5.080252 -1.2017453 -0.21389723 1.1224973 2.5149827 -3.5810525 -0.46742028 6.207758 -3.776583 -4.794708 -4.4936457 -2.7883255 2.004654 -0.47132164 0.7835295 2.3631516 -0.60149354 0.36844516 4.2282224 -4.497391 -5.5986567 -2.1584704 4.612979 -4.853934 7.9119306 0.3137975 -1.1652211 4.507974 2.3853006 -2.940746 -7.161944 7.221239 5.869427 2.0998921 1.2941114 -0.2867725 4.110512 4.069894 -0.15109824 0.12805726 -1.963568 -1.4068129 4.778597 -6.0502467 -2.6094275 5.249895 -5.369212 0.27563262 4.067514 0.17187922 -6.25138 0.37505722 1.0468786 2.0900898 4.552514 1.3449966 0.042089432 -4.7370095 -2.2751796 -1.6184176 -6.9468617 -0.04269755 3.2920384 -4.8255877 11.320362 5.6429205 -4.8964972 -0.19070414 1.1540742 0.7816615 5.665927 -2.0157256 2.6230094 -3.513471 5.031617 -2.5992408 -1.1368902 1.0435915 0.8921589 2.2179093 -0.76856434 -3.4732203 4.8012514 0.24740896 -4.9385376 2.4376717 -0.019375972 -2.3094127 5.68187 0.94121933 -0.37921154 -2.7351007 -1.8740141 -1.6565208 0.6017591 -5.085116 -0.82706684 -1.5575886 2.1996682 -4.285057 4.06616 1.9201334 2.435743 1.5480627 -2.515647 0.2440194 4.231554 1.456793 -5.874776 4.558311 3.762639 2.5865076 1.5584992 2.8652065 -1.9643791 4.1375446 -0.62028635 0.8345205 2.8928988 -8.934038 -2.496938 0.045404226 -3.0351443 -1.0173147 4.4403496 -8.609636 4.333814 -3.7687118 5.367694 7.7176056 0.97365415 -2.2640946 -1.1142125 2.7121787 1.2058518 -0.2124016 -1.8894638 4.180276 1.2731353 -4.554654 1.6975305 0.89494324 -2.4312236 -0.869454 4.5736876 -0.44504118 -2.2044497 -0.7620081 -1.7505381 1.4600255 5.6373425 -3.6054583 -3.2124908 -0.28277874 1.669035 -2.5781198 1.8711215 -2.1540608 0.1613233 -0.17410196 -3.8374982 2.5926301 -1.4299431 -1.2084489 -1.681606 1.8245994 0.94129527 2.084829 2.8920388 -3.6943724 4.234584 3.8089495 9.471535 -5.825797 3.4424992 1.5260099 0.2565595 -0.29606754 -4.7644744 -6.857463 -7.150611 4.690368 2.2036612 2.0045013 5.240078 -2.6806571 -0.6280021 -4.53753 0.7688781 2.5697403 1.7076709 -5.74378 5.8446856 0.2605718 -1.0590554 5.8775015 -1.1980528 1.0458657	Chlorpyrifos-methyl is an organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group. It has a role as an agrochemical, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It is an organic thiophosphate and a chloropyridine.
3033637	0.4413628 6.070798 -1.4178857 -3.7300913 3.4554415 -2.15164 -2.8769543 3.9733474 -4.8601885 6.3457174 5.722527 -4.140651 3.4926631 1.3195349 3.58555 -4.155277 -1.481007 -1.6864429 -7.139571 4.8105035 -5.1425314 -5.25952 -5.022365 -8.63578 -4.0382833 4.436164 1.8644843 4.4987845 -2.1174576 -8.510381 -0.29076326 -0.25856388 -0.7834618 8.264965 4.8440046 5.2756753 -2.9405391 8.075775 0.47582647 2.5070562 -2.198943 -2.475403 -0.014799396 1.3814473 -3.3771207 0.8661713 6.143711 -4.588162 -1.9366683 1.3226722 5.9155464 -1.6112752 6.445068 4.40733 4.2157025 -2.2247581 4.283477 -0.43184805 -2.745514 -2.83096 -1.4226276 -2.7906728 4.3519197 6.803813 -2.820558 1.9235268 1.2927954 0.16335241 -3.0482783 0.32531723 0.12213726 1.107445 -6.441972 0.31068897 -4.14654 -1.4396651 -4.51537 0.7707659 6.1750307 2.3182845 -3.3541183 -2.8475466 -1.2679939 3.8444273 2.721541 -1.1130942 0.662272 3.0903125 5.1337967 0.18546 -4.902682 1.5271252 0.019848922 3.6070728 -1.8516073 -0.43693665 1.6610513 -3.117762 2.5263515 2.510317 1.4507964 -1.5415324 -2.0815601 -0.1891999 -1.667358 0.10347368 0.21640678 -2.1434147 0.7518611 5.1033697 -7.117398 -2.3480084 -8.721236 -3.087386 0.16188735 -2.1208158 -0.6172432 2.9248765 -1.7844166 6.928405 6.548646 -1.8712767 -2.681154 -1.3171322 6.3696475 -8.076205 10.379731 3.2159817 -0.834952 6.0386953 5.9750223 -3.5725951 -7.478716 7.411032 2.8967125 -0.50254893 -0.3092494 -4.112412 7.2142467 2.6460972 -1.8077139 -0.3970706 -0.17749502 4.418328 6.277446 -5.965477 -0.49142376 8.020555 -8.319529 1.583656 3.2800834 -2.2485669 -4.5586634 2.6056972 -1.3523594 -4.178758 3.049942 2.2983966 4.2512155 -6.0544376 -5.102022 -0.008548861 -8.853351 -1.8671142 4.1647882 -4.1650743 7.1742024 8.604251 -3.4104292 -0.29084063 0.51295817 0.34007618 5.19016 0.49883232 3.36729 -3.7249222 8.875353 4.7435775 -6.637407 -2.4078746 4.2123723 -1.098261 -1.5081286 -1.6000445 3.8384051 1.3988045 -4.4317303 2.5699399 -0.46898022 -0.04334031 7.841365 3.130729 -1.1491739 -1.0377654 -3.478329 -1.8804549 0.27438214 -0.05138146 1.4088079 -0.022953853 -0.7426111 -6.8118854 3.5773177 4.183611 -1.9757464 -1.5257843 1.8213038 -0.25065774 2.9281478 1.8990829 -2.271765 5.3388853 5.3122625 1.5999355 5.0757146 3.4907718 -2.9170463 3.1506717 -0.831147 -0.03782711 1.1548734 -2.225662 -4.1020603 -0.24013792 -7.4273734 -1.0247498 6.060108 -3.0763924 -0.3966394 -1.8948087 -0.35225418 4.983884 -2.169428 -3.6493611 1.7301133 3.583057 -1.414325 -0.19434536 2.6699376 1.467242 4.461191 -1.3908589 0.50363815 -1.6428388 -0.37538776 -0.25648284 5.3217573 -0.7887065 -4.024071 3.671621 4.6666803 3.164719 4.883831 0.7389505 -4.6916056 -1.9396858 6.8675613 -6.2585187 0.6732694 -6.592045 3.6805458 -3.1402683 -5.0096626 -0.6365985 -0.3621951 1.1479921 3.8818164 3.7838442 7.0802007 4.5996447 -1.7094852 0.7446742 7.535254 6.5692186 8.754197 -6.494599 2.339765 0.92989767 0.73900473 -2.988825 -5.623756 -2.7834167 -2.9515488 3.8979387 5.0258546 -0.00042268634 4.072237 0.33929828 2.5245543 -0.5180005 8.28034 0.65835667 2.889989 -1.8391815 3.116931 -6.612512 0.9267879 5.6393204 3.439858 0.15490295	Nizatidine is a member of the class of 1,3-thiazoles having a dimethylaminomethyl substituent at position 2 and an alkylthiomethyl moiety at position 4. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a cholinergic drug. It is a member of 1,3-thiazoles, a C-nitro compound, an organic sulfide, a tertiary amino compound and a carboxamidine.
1053	0.32477915 5.7703238 -1.2937281 -1.4552816 1.7736115 -3.8541467 -2.4025183 4.4763665 1.6839077 2.0714586 3.6381762 -4.678411 0.54783297 7.625099 1.6784593 -1.1298153 3.665742 0.13323474 -9.899011 3.8447642 -3.5967703 -4.5406127 -3.7411733 -3.7392013 -3.1923964 0.66375697 -0.20811233 6.121278 -2.5884252 -1.6703249 0.049168948 1.0884396 3.4235792 3.0872006 3.4746459 2.8813138 1.48177 3.4972777 -0.6260404 -1.7916514 -1.9486852 0.7619024 -1.1120138 -4.279892 -4.678212 -0.20983376 4.52769 -1.7865293 0.9251722 2.1417387 3.180675 -1.3631968 3.0124278 3.4891815 2.2076309 -0.9755056 -1.149355 -3.2217221 -4.25612 -3.9397156 -1.5598148 -2.9306133 3.1537805 4.6061754 -1.2297215 0.50166994 -0.52865255 1.6304021 0.85566616 2.8321593 0.48306155 1.6293291 -5.2279005 0.012847006 -0.9264097 0.43194416 -4.3888855 4.840249 4.095749 4.2020473 -0.39050424 -2.254533 0.5373566 0.02601169 -1.6148106 0.57023305 3.684901 0.9519664 6.370354 -2.6333585 -3.5536544 -1.0374398 1.6416389 -1.074424 -1.3733479 1.4620926 3.58495 0.064741224 -0.025052108 0.6784203 2.9741716 -1.0516887 -5.3240557 -2.0234885 0.93071324 -1.2216927 2.5404866 -0.91432226 2.330655 2.0637631 -3.4358375 -1.2147733 -2.9999225 -1.7651044 4.3232827 -2.9706113 1.5403638 -0.95696187 2.224883 4.7064195 4.2522655 0.59467816 -8.4507 -0.28603306 3.265408 -4.7793136 6.6837907 2.810032 -0.41696998 4.356344 4.921175 1.4027493 -5.8170805 4.0183587 8.792633 1.4977419 2.2225807 -0.826985 7.650004 5.9629827 -1.5359449 -0.39613026 -1.8524044 3.7580955 6.263213 -7.8366823 -2.0298207 5.786574 -8.19908 2.2467458 6.2172327 0.13280956 -9.58659 0.07388376 -3.0764983 2.4358385 6.899493 5.1541777 4.0537024 -4.8416777 -3.3580115 1.0333159 -5.735268 -2.9740102 3.0645287 -4.490767 8.656447 2.4864235 -1.4057693 -0.8287219 0.9497141 1.5225505 6.0464106 -2.1671102 -0.20446423 -2.4017026 5.4167876 1.4789805 0.01020319 -0.20820883 1.8674036 -1.6504653 -2.5051851 -3.15144 5.3868375 -0.6983001 0.08214776 0.87986994 0.51156145 -0.15386312 5.4816737 3.476819 0.8328199 -1.7676148 -2.4568596 1.2113383 -0.6501777 -2.4429514 -2.12972 -1.9315726 -1.8903122 -5.323048 3.9738333 3.0879245 0.24184743 2.0238183 -0.10629722 -0.17394623 5.018566 4.104498 0.08546549 3.6683536 1.076268 1.0272998 0.3364446 1.355484 -1.044934 4.634757 2.9763315 -0.9372326 -1.5915778 -4.8411894 -3.3784904 2.7268991 -5.33808 -2.920965 2.0895998 -2.488135 0.27340153 -3.6642103 0.12739505 4.653001 -1.2257957 -0.96574306 -1.5737743 1.0999231 2.4662995 -1.3306242 0.9477829 -0.0037279353 1.0074238 -1.8789622 -1.8441049 -0.9668487 4.066042 -1.0724062 1.268639 -0.030971766 1.3864431 0.2650473 1.1435639 1.8561031 1.5305529 -0.16256039 -2.0815794 0.06108351 1.1324989 -7.1951632 0.054024514 -2.0788262 -0.24446802 -3.2970002 -2.1332493 1.902092 0.063832074 -0.6869452 1.4166001 0.3318513 -0.40807277 0.7552687 0.8331742 2.5013797 3.235588 0.44431072 6.6509233 0.13909882 0.8377589 -2.3246014 0.46957266 0.5264022 -0.82278585 -4.6181316 -4.416455 1.2426873 3.616904 -5.493253 3.1220675 -0.17156786 2.3411496 -1.8335713 2.3425226 -0.9806764 3.2463524 -2.1069088 1.23403 -3.0211377 -0.57047004 2.7262976 1.0176235 2.7690861	Pyridoxamine 5'-phosphate is a vitamin B6 phosphate that is the phosphoric ester derivative of pyridoxamine. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a vitamin B6 phosphate, an aminoalkylpyridine, a monohydroxypyridine and a member of methylpyridines. It derives from a pyridoxamine. It is a conjugate acid of a pyridoxamine 5'-phosphate(1-).
49852356	8.085465 18.537567 5.918882 -7.51724 7.746206 -23.927258 -4.5525403 14.597734 3.9329233 13.532968 19.920946 -13.734614 -0.06342448 10.859352 7.0160804 -11.543853 4.219161 -1.893653 -33.63957 12.842671 -20.246365 -19.732538 -18.599655 -15.132277 -19.007582 8.482603 4.0341983 19.027664 -7.8083434 -17.458181 -2.0167036 -3.1660712 1.7889352 14.973718 20.461039 9.798086 4.2864637 19.7567 1.7851112 5.577058 -13.272656 -0.6913527 -5.421656 -7.8324304 -17.774254 2.924522 10.320422 -2.4894571 -3.6196017 4.9277096 23.126127 -2.6389914 14.589609 8.274083 19.775148 -5.8487716 2.7362266 -1.4778692 -9.4829645 -12.866316 6.169011 -11.123539 9.892392 12.698039 -4.1115847 1.1330833 8.195541 1.7940516 5.687215 -1.9845755 0.6540914 8.1498995 -20.09539 7.1643734 -1.3055832 3.4298546 -21.629223 7.191214 6.7241664 8.343825 -8.226423 -9.915869 -1.7685142 8.729979 2.6027927 -3.117699 11.873081 7.7345314 16.075233 -7.713811 -6.076445 -1.3243796 7.7499537 2.1965535 -9.157285 1.5960692 15.912357 -1.2813121 4.817498 3.9743423 9.813 7.5036907 -8.881279 -1.0376359 -4.5882964 -2.9182293 0.55672127 -4.852048 9.229553 22.343752 -19.868006 -5.700603 -14.296632 -4.0471296 17.104782 3.5139406 -3.54127 1.7387335 13.926802 12.829546 20.49418 -4.6378555 -22.892849 0.16116107 11.675143 -28.435955 30.091877 18.635052 -2.8911324 21.74782 12.422084 -2.0408967 -18.018213 17.338392 23.530617 3.5706513 8.876225 -1.7225183 27.621746 15.766939 -0.45582289 -4.4989495 5.1423044 16.236628 28.062279 -23.075438 -3.8371072 26.945938 -22.00056 1.3976866 14.81423 0.7374224 -25.430626 1.7954429 -5.8066535 5.416727 14.918064 20.101355 23.509106 -11.146629 -12.583182 6.3123484 -19.374401 -11.469868 11.274188 -12.969179 25.103262 14.6076565 -17.073498 0.055487663 8.251118 14.78647 10.950408 -4.5252595 2.3534932 -6.2084823 26.001776 8.98125 0.6280719 -6.0495725 2.6512737 -0.23529801 -8.327979 -7.1238127 12.126496 0.2950147 -6.872721 -1.6968551 1.6369941 -0.26371098 17.46113 14.366091 2.933091 -4.38271 -5.8389587 4.577992 3.04404 -3.1165078 -1.8971746 -1.1246103 -8.182513 -10.603849 10.495195 15.351643 3.6250448 4.677838 3.306772 -4.3729196 14.690169 12.42635 1.3018737 3.7520947 0.092594564 3.4963837 -0.8371798 11.044716 -3.243353 8.591849 13.35452 0.019841895 -1.591644 -6.673693 -9.629516 5.872563 -16.033354 -11.107567 -4.668627 -1.0247564 2.7087035 -1.9258509 1.025012 14.57075 -5.2794433 -7.9698386 3.1255693 1.1902612 17.455349 -5.711814 -3.2453449 -5.1195908 6.3811955 0.1141185 -0.9433133 -7.4502435 12.0424595 -0.6348162 1.9606845 -4.7007246 -3.2403555 -0.43887636 12.47443 10.255361 7.253507 0.4162946 -2.5488558 7.8164444 5.7498307 -18.037878 -4.927346 -6.0405374 0.37357697 -8.377797 -4.211827 -4.6470046 7.986148 -2.727824 7.702508 2.8265707 10.741742 -5.8212137 -1.5747222 6.62198 15.7132845 1.3160189 21.996002 4.4855285 0.5245121 -11.197529 0.4873326 1.3671782 2.039115 -6.7275214 -9.930731 2.331471 12.910681 -7.567594 1.040628 -7.4786625 6.9884396 -4.506099 17.900377 2.0512362 14.454112 -7.241863 5.258936 -17.269617 -5.4357677 12.0715065 6.3962703 7.7241626	(E)-4-(trimethylammonio)but-2-enoyl-CoA(3-) is an acyl-CoA oxoanion obtained via deprotonation of the phosphate and diphosphate OH groups of (E)-4-(trimethylammonio)but-2-enoyl-CoA; major species at pH 7.3. It is a conjugate base of an (E)-4-(trimethylammonio)but-2-enoyl-CoA.
90659815	4.293339 11.390751 6.5156913 -15.518606 5.006727 -17.454216 -5.388698 10.966567 -6.971402 8.530688 11.11808 -18.749733 -1.1409165 -3.5367506 -1.3755627 -9.124305 -1.2788281 8.079427 -27.76956 2.686447 -13.341029 -13.595926 -3.9254518 -28.752926 -9.047722 17.77305 2.7298033 18.11291 -11.005198 -13.611022 3.517239 -10.637175 -0.7889327 15.450514 21.430922 12.622114 -12.541587 31.641815 -4.471123 14.780688 -8.900158 -19.12006 -2.2286983 -3.2241707 -20.833124 0.44608068 -5.8686886 10.002722 -2.1493104 22.276146 16.744186 7.3487425 16.280663 10.935265 15.781685 -14.613266 2.4276886 2.1542988 0.7142867 -7.426213 -2.3306954 -25.166975 3.7570634 27.408138 10.590998 0.8831277 0.06262706 -1.6005349 5.0595365 -8.476977 -0.23137398 -2.3191473 -12.206949 13.714866 -4.431891 -0.68754834 -7.8982596 16.460426 1.9013608 3.5419042 -17.81184 -6.4887004 0.071175545 16.21057 6.6217475 -2.0789905 11.349572 7.1688747 27.741833 -13.89045 5.3786397 12.194706 11.915513 -2.3834903 1.9654479 -3.724101 5.2884398 2.015984 10.13445 15.016076 14.315125 10.269518 -15.52523 -1.6792367 -12.658577 12.042169 2.5590682 5.801565 8.480666 19.698969 -12.94588 13.365037 -14.708219 -5.15394 8.895972 -6.569851 -6.799904 10.7466955 16.967007 23.054749 27.893719 9.686368 -18.250706 -2.0935194 10.764871 -37.734695 19.982328 25.946281 -3.8157501 16.392681 23.100874 -12.379026 -11.70128 14.481876 22.503004 -4.9376407 10.971319 3.9080021 32.868362 3.1360638 -17.084677 2.5330303 4.46924 11.773202 31.064692 -33.357525 -13.633067 28.056862 -22.621403 3.2456222 10.129123 0.6880919 -17.26235 8.387892 -11.250075 9.838654 18.1482 24.582157 37.571903 -3.544102 -27.28822 5.406647 -14.60069 -15.951629 18.775846 2.545828 22.825045 21.221432 -12.321665 15.431897 10.844509 22.490871 -0.04065023 -0.20187981 -6.4895716 -0.7509593 32.99341 15.737028 -27.531242 -27.963255 -2.1181822 4.16396 -13.372955 4.0108824 16.089985 8.214043 -1.6829948 -3.1061726 12.6002 18.504087 7.3363237 27.771032 -6.202981 0.3304413 -0.21647081 7.048445 2.0844786 15.019283 12.1214075 3.789421 -12.258037 -1.6821388 9.522326 11.495846 5.925933 -17.349802 -0.38118556 0.65180916 0.14535327 3.6229777 -7.192426 -2.510148 7.828101 -20.719248 -1.6903477 1.7794065 -15.102643 -3.5376804 19.547626 -11.381873 -7.9959087 12.093469 -10.100493 13.041416 -38.06308 0.8909948 -15.02546 0.831819 -11.898433 17.726145 0.11502589 3.8553073 -10.337545 -8.0511 1.1274455 0.406359 27.24716 1.2053522 -14.776421 -0.64423203 -3.7610343 -8.444147 6.517115 -6.2224107 11.479824 9.629073 4.675844 -8.980244 -9.155139 16.689842 13.9241705 -0.58150166 -4.3736086 7.936291 6.4853992 -3.7903771 13.327178 -21.234034 -17.651514 -7.4145794 0.95824367 -14.074885 -0.8894677 -8.608391 12.136042 -2.243513 5.544643 -11.296871 20.346233 -7.7413125 -10.847638 -7.6248846 1.3341912 4.659843 7.8424473 29.654741 -8.941047 -10.571342 18.314451 -6.2059016 -10.269598 -2.3047116 -5.246037 -4.611328 23.141838 6.0256715 0.03595063 -3.1876118 18.909153 14.206369 18.320652 2.8694654 19.943037 -1.3727584 9.326371 -19.648344 10.641528 -1.7216688 11.757334 11.806002	Beta-D-galactosyl-(1<->1')-N-[(17Z)-hexacosenoyl]sphinganine is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
71581110	2.2028995 10.187307 0.09831896 -18.784527 0.53191704 -20.04657 1.0003462 8.967477 -1.6389275 6.2353954 4.4368134 -27.303585 -4.891583 10.194833 -1.6226 -7.6803017 -3.7634735 -4.8879094 -25.589167 8.659917 -21.792358 -14.660771 -13.031584 -21.995792 -16.172863 9.325533 3.8749158 26.990536 -10.248359 -12.637514 2.253295 -5.3897114 -6.6921606 17.155548 27.581263 10.249604 -8.433802 16.327349 -10.638628 7.687593 -5.282295 -11.8667145 -6.379792 -9.759469 -24.68923 -1.2178131 -0.5256948 9.199967 0.86525106 24.207487 14.16059 -0.4001057 10.263334 6.870981 16.036287 -10.314243 3.8024716 2.8916335 -3.1585386 -9.831062 -3.7312646 -26.100851 13.992732 29.186491 -0.6631041 6.870355 8.629605 0.69371974 4.0258756 -5.7808022 -1.0366174 8.913795 -21.106283 8.66305 -7.2581716 -0.30434048 -15.730912 21.60994 4.835968 11.359977 -16.627575 0.51489365 -3.007958 11.124234 4.7398243 -8.033603 17.159798 6.0710993 33.776455 -7.8112416 -2.6142058 1.6525011 5.335994 -4.0081816 -1.9473628 7.082315 3.2098486 4.049561 3.4249635 10.319379 11.870975 10.336436 -14.130051 -5.9944453 -5.8179784 6.067547 -5.120917 5.457649 0.21478258 19.626104 -16.829582 -1.7013023 -17.200699 -0.05071853 7.0703516 -7.2968884 -3.124809 9.93283 13.789707 22.630257 21.391188 10.392773 -18.791803 3.987317 1.3446423 -31.427631 26.667227 28.355001 -10.66897 8.280977 26.205393 -7.687064 -18.753372 14.684513 18.702963 -3.8173532 2.5711215 5.5118484 35.159718 1.3487005 -16.894846 1.4421917 0.19096905 10.753253 23.46012 -31.420605 -8.791125 20.077934 -20.18659 3.6401613 5.0674043 -1.812985 -23.850004 13.53372 -0.06569334 -0.66249573 17.20176 22.19576 27.667946 -3.9371445 -19.846022 4.659743 -13.046984 -17.06777 5.955132 -3.0940428 25.152058 13.883524 -14.094061 5.0300493 8.959456 25.634758 -2.2411811 1.5564425 -8.729903 -11.671459 26.27767 18.813972 -24.52431 -29.777914 1.590122 2.8258536 -9.960133 3.9681137 14.287959 8.507662 1.6180258 3.637843 9.167812 17.137049 8.898935 27.869991 -5.222701 -7.3684435 0.6727222 1.437619 1.2084825 9.900972 4.857223 3.908058 -8.248122 1.8998274 10.89402 17.594856 5.7311997 -7.8608484 2.0762484 -0.83289516 6.862835 8.826959 -1.928126 -7.3650627 -8.74538 -11.10887 -10.111453 5.3762517 -6.7983127 5.324825 18.018482 -6.2461877 -7.453067 0.4804114 -9.076212 9.46909 -31.450514 -4.300867 -14.342332 6.0772505 -7.0217447 14.328834 5.518049 6.2590284 -9.575576 -9.012788 10.348817 -2.917585 22.860233 -1.9197905 -8.865576 -4.060564 -8.068148 3.9742324 6.75119 -6.818245 14.814075 6.358107 -4.0632005 -9.612517 -8.519942 2.3986628 9.431104 1.0709962 1.9102626 9.489346 2.2380912 0.31528303 6.421327 -15.299221 -8.182878 7.170957 -0.39384496 -5.8841567 -1.2282748 -0.50869715 17.653946 6.401338 8.802197 -1.0226332 12.689457 -6.805533 -3.5553563 -9.839635 0.8727166 -1.4798286 23.552067 18.165798 0.86208636 -5.720087 10.561987 -3.1625843 -9.548965 -2.0045166 -6.7025704 1.4936876 21.53419 -1.8187686 -7.9434547 -6.6713195 13.986594 7.277502 13.836476 4.880475 20.419025 -12.80973 -1.3516977 -28.187057 -0.30574757 1.2339299 6.931994 10.015556	1-archaetidyl-D-myo-inositol is a glycerophosphoinositol that is 1-D-myo-inositol substituted at position 1 by an archaetidyl group. It is an ether lipid and a glycerophosphoinositol. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 1-archaetidyl-D-myo-inositol(1-).
63009	-1.0029234 5.1724715 -4.06972 -1.9428294 2.8256588 -3.6896923 -7.782224 0.7842947 -4.169656 0.19062808 5.5509872 -4.157753 -1.0037532 5.0456457 3.1155632 2.095614 3.191023 -0.032564104 -8.771727 5.5221634 -5.647137 -2.8927836 -0.944394 -5.7291913 0.08021264 1.7248365 -1.1877444 8.029679 0.77829224 -3.8760786 0.014584571 -2.6101904 5.4256496 6.206521 0.63563466 3.9374893 2.3395648 2.0688646 -0.43157873 -1.1203848 -5.448549 1.251854 3.954569 -3.4107406 -0.10642081 -4.892905 7.3553796 -5.93175 -1.1377829 3.8881307 5.188138 -0.46922666 5.988935 1.4333727 1.0031002 3.0157468 -3.86534 -0.80067194 -6.010235 -0.7649914 0.17934678 1.3488466 0.55431503 5.0929227 -1.4992932 1.3928074 0.23624837 3.6183574 -1.5087461 2.170828 -0.67594665 6.0133696 -1.2411498 -0.7766379 -0.58462614 -2.4926922 -3.5251455 6.603549 8.239515 5.9793653 1.7375325 -3.0084534 0.59454274 1.3971509 -0.9345947 -4.491129 1.1621687 -3.4650564 9.547082 -0.8603505 -0.11218418 -6.5386467 -1.4226797 3.4529676 -0.7671417 3.208857 -2.3999474 1.6747602 -5.5569143 -0.45291638 1.4633323 -4.9423084 -7.833912 -1.9167595 6.591402 0.8553009 -2.0819108 -4.3478656 0.65492594 3.0484712 -3.006707 -5.2615623 -2.084425 -3.4504366 6.103061 -6.334815 3.9109025 2.337532 -0.3856969 4.4513264 1.3777384 -2.6519177 -3.9397268 -0.90046847 7.606666 -6.0170493 5.53451 3.4457898 -0.86546427 2.534331 2.84111 0.09233651 -8.737573 5.670639 6.6084423 3.9043636 -0.8625581 -4.055545 1.811935 4.5435038 -0.7423469 -1.0384703 0.73518884 1.7608759 6.009195 -6.6046643 -2.4490397 3.9479477 -8.276687 1.6333034 6.1000032 -3.3210602 -8.373988 1.8979021 0.76240045 -1.0645999 6.4527597 -1.331854 -1.8971823 -7.647833 -1.97968 -1.6123006 -6.6109967 -2.177361 1.3032856 -3.0788267 10.804641 4.280914 -4.6222672 -5.6017 -3.7688942 -1.4087096 7.6483636 -2.19591 2.424247 -4.854015 1.4860657 0.03689839 -5.4232984 1.0230285 4.7621727 1.5776639 -4.8297367 -2.350294 5.278109 0.12590557 -5.3351107 1.0953592 -1.6749339 0.1486476 7.428234 -1.4981465 -0.21816906 -1.9470468 -5.1258826 -2.7592778 3.3149567 -2.7466943 -0.87558913 0.053555965 4.9008703 -9.116006 3.7994144 3.2417994 1.8257195 1.485513 -1.6322509 -0.8333726 4.2713594 2.3848875 -3.1171632 6.6975007 2.381066 -0.4647651 4.5325813 2.5507367 -2.546827 -0.577198 -3.807197 -2.026177 6.4039454 -10.39183 -4.8995047 -3.2757232 -3.090009 -1.8532789 4.890048 -5.291337 1.1778326 -1.7962111 2.7969866 6.7997913 3.3829682 0.028994635 -2.0981271 1.5911711 -2.0348976 1.5731382 -0.48880354 1.1366545 -1.0812893 -6.767771 -2.5246418 3.1600654 -3.708875 -2.418652 4.4071717 1.1667143 -5.147246 0.120259814 1.6558813 6.813916 3.7758832 -0.4544354 -4.977544 0.0886492 5.5540404 -3.7563047 0.8506529 -4.7766256 -2.026692 -0.26963735 -4.8095593 2.1354787 -8.122479 -2.8737957 -2.6416025 0.91150045 1.8622 5.4020004 2.070564 -4.8296065 0.58460987 7.388169 9.956587 -8.111122 2.1042714 5.4821644 -2.1621318 -0.38695413 -10.294167 -8.158844 -3.578085 7.0059648 2.812899 -2.8356771 2.3941553 -2.0193903 4.700236 -1.5112817 0.8789258 1.1367958 6.383802 -3.5726576 3.3209043 -3.7191823 2.171026 0.97382754 -1.1454103 4.328782	Sertraline hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of sertraline and hydrogen chloride. A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder. It has a role as a serotonin uptake inhibitor and an antidepressant. It contains a sertraline(1+).
45266651	1.0783857 5.191438 3.7584558 -1.922589 1.6806557 -9.842595 0.36944857 3.824476 3.8956673 3.2919595 3.528873 -3.2463746 -3.2764459 0.40870586 0.66400343 -3.585794 0.46275222 -1.8779157 -10.18119 4.9783974 -6.3819666 -8.691792 -7.4194727 -3.5601318 -5.076959 3.219532 1.2786428 2.351886 -1.4387058 -4.4970846 -0.6328758 -2.9992197 1.4827484 4.819524 8.122016 1.9760003 -0.97978604 6.3204455 1.0124489 1.2986441 -6.455062 0.07114512 -1.667306 -0.4352017 -4.1661153 2.1599603 2.2572033 1.9263523 -2.509382 6.2713804 7.3036265 -1.7796358 6.0949917 2.334257 7.947984 -2.013856 -0.5751485 1.8091817 -3.8426342 -2.025147 3.6115513 -3.1946268 2.2181263 2.6398745 -1.6499552 1.5749661 2.4607882 1.0561643 1.3103406 -3.0146413 0.39880657 3.396933 -6.337061 1.3033675 -0.7674031 -1.4655883 -8.41027 3.5011365 -0.38583535 2.0788147 -4.321246 -5.9337926 -3.148282 0.57074124 1.6317284 -1.4277849 6.0435934 3.6762304 4.0670485 0.20053384 -1.2481117 1.2744482 0.7835981 1.8188212 -3.3406825 -0.047735464 6.743635 0.26729786 1.0641794 -1.6261966 5.039659 2.239955 -6.5274167 -1.1792957 0.844355 -1.0412875 0.6359507 -1.7863317 2.7592058 4.3714795 -5.567453 -0.2263893 0.02189602 1.0140188 7.982788 -1.7763637 -1.0680709 -0.70576864 4.9660816 2.756939 6.9801254 -0.62809867 -9.32789 -1.3875866 3.433972 -9.298801 9.16267 5.692045 -2.6604528 5.356482 2.4905503 2.2353444 -5.7066417 7.435045 9.277512 1.391632 5.065534 -1.4090394 9.481577 4.80482 -0.7503275 -0.6910197 1.1084654 4.063071 10.249818 -4.758584 -1.1605568 10.164667 -5.868824 1.4024626 5.331744 2.7771606 -6.9382772 -1.2425399 0.30854768 3.0619817 9.178019 5.8720093 8.716105 -2.2538133 -8.438598 1.2832193 -6.109105 -1.8390338 3.3909867 -4.4123974 11.403398 3.4480603 -8.085566 1.0166733 4.022244 5.902035 4.4430075 -2.227132 -1.0177053 -1.0415521 7.9203486 5.5195837 1.8474236 -2.256945 -2.765073 1.5811708 -4.1022396 -0.4000874 0.8075988 -1.8789866 1.7126287 -3.2332115 2.2627828 0.65173036 4.2364273 5.846332 0.71598655 1.9904932 -3.213845 2.6494415 1.3782667 0.99204963 -1.0059023 0.6345312 -5.127309 -2.421693 4.1427674 7.518383 1.6814411 0.3982859 0.43310863 1.477081 2.0826457 5.690685 0.47722384 -1.5752507 -2.8435948 -1.3078114 -2.8345203 2.4962778 -2.3521023 0.7090831 5.0207496 -0.9953113 -1.4020588 -0.14774005 -1.7899326 4.408662 -3.1069434 -5.3294277 -3.6079512 0.2009097 -0.85130644 1.4250466 -1.5480646 2.3929982 -0.78075504 0.66302073 0.09403377 -0.1956926 7.08639 -1.8724512 -3.1071634 -1.0794721 1.1641335 -0.16309637 -0.6946838 -2.6232195 5.7678056 -0.2387946 -0.47445825 -1.3482883 -1.0677332 -0.12725174 3.3906682 1.2418748 -1.0101185 1.6462318 2.0583036 3.7360952 0.591819 -8.267345 -1.7128758 -0.20959531 -1.0266795 -2.288587 1.5722013 -1.139362 3.0021625 -2.0301964 2.3223298 2.1589189 5.375449 -0.99159867 -0.18994153 2.6820045 4.2705774 -1.7311938 8.034571 5.175168 0.41851816 -6.1703224 1.6337103 2.937003 2.198429 -3.4494438 -2.43542 -0.83548635 5.2881746 -4.820169 -1.0628941 -2.0708063 4.3865523 0.23805702 5.8936744 -2.547687 6.373284 -1.9728621 2.332517 -6.399633 -2.7267697 0.44747877 4.310866 3.717658	N(1)-(5-phospho-D-ribosyl)glycinamide(1-) is conjugate base of N(1)-(5-phospho-D-ribosyl)glycinamide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N(1)-(5-phospho-D-ribosyl)glycinamide.
5281219	-1.2412461 2.5792632 -2.5715275 -6.993113 -2.518439 -8.255104 -6.698215 3.6193855 -3.7031035 5.6093655 11.799893 -9.776751 6.137034 10.632874 8.94405 -3.0409064 6.500651 -0.8709619 -15.334528 0.90465933 -2.0329115 -8.089234 -0.2905255 -11.495612 -0.14215079 -3.3542747 4.05945 15.377806 -4.743298 -3.7478034 -1.342185 -2.5346727 4.1649013 2.3143508 4.6424413 5.74691 3.7196088 3.373877 2.0778773 -1.7446976 1.9154418 0.32958874 0.15427715 -10.259072 -1.4798963 -0.88008565 7.048098 -3.237241 0.8377817 8.130406 9.007656 -1.6215508 4.4911413 7.750933 0.7970457 0.5431799 -8.33161 -4.5552444 -2.6680958 -4.4093986 -0.7518399 -2.5206387 -0.35120672 5.1546216 -4.002748 2.0590413 2.574832 -0.60463595 2.028852 3.3876047 6.1630726 1.8014779 -7.0843177 0.6969002 -3.9708936 -2.8001728 -10.62125 8.982478 10.486058 4.545585 -1.3676932 -3.3177545 -2.2547207 1.4142035 1.8182248 -1.5397913 -2.428881 -5.02467 9.333555 -2.32417 -1.7465789 -4.577154 4.320642 0.94044536 1.2301962 0.003516335 4.8727283 0.08390394 -6.7599354 -1.5905877 2.6250637 -7.030472 -9.941673 -3.7142828 2.63641 3.116408 -0.69479144 -4.672582 4.953732 -1.2188702 -3.1554172 -2.168176 -8.118613 -3.517426 4.1694217 -5.6694136 1.0940493 3.2455096 3.833503 11.982258 5.8618274 -0.84162134 2.8632593 -0.7891708 7.651625 -11.257294 6.909738 8.510608 -3.6099463 4.5932474 5.157963 -0.099268556 -13.339139 2.4150524 11.225702 4.180408 -3.360376 -3.026811 12.260533 11.812272 -5.7066107 -1.1851084 -3.3181102 7.0278664 10.163935 -18.568098 -2.841242 0.047950827 -11.221124 1.8211155 3.662909 -3.5224042 -18.72446 5.908721 0.8283187 1.096577 5.822033 5.2933307 6.102904 -9.998877 -8.5121975 1.5602815 -0.059693426 -7.29382 8.30582 -2.8193316 7.8830853 8.94999 -5.373213 -3.7736263 0.3744352 8.206944 6.0304585 1.1122489 -1.0707432 -2.3367977 9.170268 5.4555926 -5.797655 -0.2712231 6.2750177 -2.7385445 -12.003915 -4.571593 7.0094805 -1.5831463 -9.875362 1.8413367 -1.8942891 1.8904835 5.957211 3.983287 3.356552 -0.6754966 -3.446978 1.1386554 8.42014 -2.2786915 0.5335431 1.2284389 2.6133926 -7.399699 3.681258 3.8972979 -2.4909627 -2.292056 1.7096055 -6.437013 7.026984 0.75688726 -4.6377954 7.9220843 2.3870127 -4.9558573 6.414788 0.63059384 0.5383374 1.1804416 2.154355 -3.85998 2.0630324 -0.06938118 -10.011248 1.6661148 -9.65903 4.046092 3.2205691 -0.4450431 1.038249 -2.4078612 4.399652 9.4161415 0.024995966 -5.1420016 -1.834245 0.1626029 -2.9942749 -2.6917734 -2.6834915 -5.8157935 0.3397939 -2.024065 -1.9227842 -2.077696 0.32102686 1.187755 1.3632184 0.89314 -4.3679857 5.6750135 1.7315518 6.649902 2.2419221 0.7414466 -3.627739 -4.3561187 4.432106 -6.4563923 0.45037222 -6.9920096 -1.1448413 -10.364292 -8.424028 2.1513472 -8.968744 4.364303 3.264868 4.5395904 2.5628853 2.9902816 0.979134 -4.3787146 1.5930632 13.4864435 5.3830705 -1.5474279 3.3296795 8.362845 3.4687479 -0.590242 -14.147419 1.2253411 -7.887951 4.7568817 6.3902802 -5.3844886 4.033562 0.17839095 9.690066 4.867982 5.019438 3.0095515 6.6050615 -0.121248856 0.48341727 -6.5205007 3.3935442 0.38043687 3.1705654 4.567719	Abyssinone VI is a member of the class of chalcones that is isolated from the stem of Erythrina abyssinica. It has a role as a plant metabolite. It is a polyphenol, a member of chalcones and a member of resorcinols.
7021822	-0.9468647 3.0529282 -0.013963189 -4.21376 -0.48822176 -6.690308 -0.5857219 1.0803766 -2.9359393 0.98316485 3.0910082 -6.4168725 0.40343404 -0.725351 -0.69534886 -1.8195283 -1.1284949 -2.294953 -7.0586157 3.9398034 -5.959138 -4.7041855 -2.7498026 -5.8151846 -3.146608 2.9729247 2.1610165 3.4818 -2.8675644 -5.0621114 0.37676996 -2.2364345 0.31243312 6.2767158 3.7707148 3.7602205 -3.4761157 3.4716952 0.38295513 6.412142 -1.0104846 -0.49859363 -1.5174286 0.6260791 -5.79855 -0.28519 0.89593244 1.3761715 -1.9373753 4.2194343 4.10562 1.0361605 0.2695122 3.4595237 4.187727 -0.3742646 3.549713 2.142503 -0.17961758 -2.8175614 -1.700093 -5.2747793 5.1350164 6.310569 -4.3286357 2.2354307 3.2112746 2.7693374 -2.159579 1.1554967 0.6205572 4.134334 -5.1439285 -0.9627531 -2.386618 -0.3170145 -3.592985 -0.68323576 0.09873595 3.8109632 -5.848579 -1.1444676 -1.6693529 4.834835 3.120677 -3.5854087 -0.7236771 2.7079973 4.030896 0.21546082 -1.6159868 0.30814046 -0.5186779 3.6562266 -0.7203209 1.7284762 -0.08124627 -0.47452554 -2.074742 1.9038781 2.0708578 2.1152627 -1.3163223 -1.7635447 -0.030785363 -2.5457828 -2.5174778 1.8387467 -1.4428859 3.9188545 -2.8169677 -3.8715837 -5.1438622 0.5166184 0.036335126 -2.2417648 0.92416626 3.7172444 3.110354 4.1374407 0.7441697 1.5115925 -3.3966749 -0.47826424 2.382822 -4.0438247 7.523779 5.657697 -2.0490031 0.47600278 6.300058 1.4428666 -4.0227227 4.526935 3.9618137 -1.5330893 -2.2230015 0.6344856 8.561764 0.26974785 -1.1575693 -1.4385273 0.7331104 4.6931343 6.9765105 -6.3727365 -1.7890546 3.7382088 -3.7154717 0.18050358 0.1403895 -0.40331063 -4.4228797 2.9412124 0.067446485 -0.55023885 3.0539236 3.2149148 4.721403 -3.163325 -5.8362846 0.75448084 -1.578578 -4.480928 1.3453933 -3.8641443 7.093811 3.7189486 -2.721594 0.6223359 -2.211838 4.142541 0.90489006 0.93003285 -1.0349993 -2.3149316 8.96053 6.459411 -6.402618 -8.497185 3.3061922 -1.7650738 -3.5972896 1.915914 4.8773913 2.9856653 -2.5463355 -0.8979868 3.6396062 3.9398353 4.756989 4.182835 1.6890062 -4.7013984 -1.073422 0.9170367 1.5669726 1.6954844 2.1620011 -2.1356266 -2.8574212 -1.3929331 1.2746918 2.9763012 -1.1995903 -1.1965666 3.5362532 1.2748437 3.5839891 1.7216485 1.4901862 0.14389533 0.31249863 0.38747454 2.6006017 3.6432447 -4.810122 0.5177994 3.251109 0.108593054 -0.93579364 2.0231602 -2.4079142 2.5896308 -8.052048 0.40591258 -2.620471 1.4770243 -4.6342983 3.9545083 0.9442155 3.4552228 -5.189609 -2.5013714 2.517759 1.262001 2.524342 -0.33348155 -0.73934823 -0.3351196 1.4792935 1.4558398 1.435107 -1.0384395 1.5621268 -2.7219625 0.09787953 -2.422711 -3.7653182 0.9139657 4.901558 1.2484821 -0.99660856 2.9613004 -1.7633122 0.25441813 4.906342 -3.4785342 0.8701867 0.8647134 1.3184233 -3.8509524 -2.984722 -0.82872176 1.7628423 1.7877216 4.7850127 1.9753909 5.924377 -2.6217957 -0.759037 -1.1298697 2.1021154 3.163673 5.5597663 -0.705583 -0.4694013 -0.51255435 -1.3049835 -2.5063887 -3.306459 -0.39222685 -0.30817875 3.0600882 5.248008 -0.094066806 0.22219586 1.8229501 3.0211449 -0.57966006 8.058095 -1.0531143 3.812232 -4.0764723 -2.0484407 -5.778225 -0.78073084 0.53053933 3.2678294 1.0908737	Met-Thr is a dipeptide formed from L-methionine and L-threonine residues. It has a role as a metabolite. It derives from a L-methionine and a L-threonine.
6991972	1.4440553 2.5456707 0.000447914 -4.7829046 1.5824654 -6.74308 -3.4616222 3.0153134 -3.9168456 4.1265464 4.714356 -7.2343583 0.022837449 -3.8719523 -1.785325 -4.723229 -3.6360726 -0.41254497 -5.0376434 0.1774371 -4.6690764 -2.9449801 -4.3861213 -4.2893643 -0.5588521 3.8990154 0.6766739 1.9302582 -1.7416155 -4.2516756 -0.3380791 -3.373092 -0.9336828 3.289478 3.9001572 -0.21564016 -3.4783893 3.446772 1.7214123 4.6161747 -3.7648766 -4.628078 -1.6291186 -0.11927532 -5.1467795 1.0207316 -1.4392817 1.06516 -3.7755647 3.6344862 4.531418 -0.16109316 2.3680696 2.1717348 2.8207357 -1.293815 1.4903815 -1.4434133 -3.2434309 -1.3164332 1.667471 -2.578433 2.3387 2.1704879 -1.5948408 3.4769232 1.9430358 0.77035415 -0.25390095 0.13795038 1.7767736 1.7694755 -5.1162243 -0.42611095 -3.6075716 -0.26669556 -1.1693687 -0.5684096 -0.41950724 5.172853 -3.8562076 -2.9695754 -3.5805135 4.0536942 1.7191603 -2.506921 2.065513 3.389382 1.3914733 2.5403259 -0.64554536 2.2716098 -1.463624 0.0050750673 -3.0451581 0.30640447 -0.17425857 -1.3535756 -0.7884154 1.2440538 3.3387985 1.6811268 -3.4895236 -1.3381474 -0.8970008 -1.223656 2.083954 -1.1814963 -0.033930182 2.468205 -2.5464482 0.06707679 -2.3891454 1.9594347 4.8670692 -1.6199932 3.430795 -0.10302855 3.235939 3.469284 5.1988864 -1.2519952 -3.3686237 0.20984454 -1.1253718 -4.76212 4.9174533 5.8876557 1.3735446 -0.00653236 6.513358 -1.2159327 -1.1012425 2.939678 1.6691424 -1.085981 1.1578323 0.4542904 7.369663 -1.534095 -0.84730285 -1.7901864 2.9438303 3.4161978 4.6929617 -4.1487513 -0.034011796 4.8646183 -3.9792957 0.71709657 0.9707553 2.3436387 -3.100693 -1.3900931 0.472479 0.6984773 5.1756825 3.2352374 3.8165276 0.3322108 -4.4812136 0.67960536 -0.2592755 -4.6001635 3.2313266 -4.1004834 4.499027 2.4451022 -3.4949777 1.6084085 -1.0392017 3.5119324 0.08482427 -0.3744341 1.0693998 -2.6377974 4.971864 2.5486553 -3.831841 -9.335206 3.198214 0.7466027 -2.3637316 -1.0139403 2.639154 0.095757715 -2.2079282 -0.578977 4.50666 4.5896015 5.7558494 7.484329 -1.7823972 -0.30636376 -5.6759725 1.8146694 0.7545061 2.2078998 2.7516832 0.0030289367 -4.5699406 -1.5339781 1.10519 3.3862927 -0.6822954 -2.628052 2.5399423 2.944759 2.474471 3.7411008 -1.9275254 0.8153909 0.013488039 -2.3241546 1.0881381 0.64000714 -3.0651457 -0.3591913 2.9440293 -0.04615922 0.39418054 0.10997754 -2.1915581 1.8558631 -6.6315947 0.090784766 -2.8346014 -3.0026934 -5.086402 4.411569 -2.8667915 1.6739321 -4.8147984 -1.111789 3.4304276 1.4167635 5.459301 -1.4182801 1.6555175 1.0136529 2.7006826 1.9187918 -0.82407 -0.7049155 0.16595279 -2.3786287 -0.6769323 1.2197332 -1.9818329 3.0262976 3.9194896 -0.33016774 -1.101761 5.393741 0.75615954 2.8642282 2.3273947 -6.2177973 1.1467564 -1.2129091 1.7077906 -2.8663764 1.1275585 -1.4188085 3.9649658 1.7525216 1.2760996 2.4915159 5.0988107 -0.26112947 -4.1609235 0.8965504 3.0004332 1.4230075 2.3613567 0.4753955 1.8810037 -0.00405623 -0.4603858 -1.2408552 0.06086418 -2.9007697 -2.3680642 -2.5086012 5.113937 -0.73898107 0.13573904 -0.11889277 1.3872501 -1.1648722 6.829705 0.42540893 1.5279129 -2.0622957 -0.43220496 -4.897134 0.44566682 0.894614 4.009837 2.7611022	L-homoarginine(1+) is a guanidinium ion that is the conjugate acid of L-homoarginine; major species at pH 7.3. It is a conjugate acid of a L-homoarginine.
54675777	-1.2372676 7.3546863 -8.283192 -5.064085 -3.7686267 -9.981783 -5.6798325 2.5305483 0.78934157 4.926349 8.355226 -11.808592 -1.3870224 10.879405 4.7810154 -2.250682 10.204807 -1.9326252 -21.808987 4.71801 -1.4397315 -13.925749 -4.23199 -2.0570927 -0.46544483 -1.335287 -0.058194187 11.32842 -0.3304323 -10.456828 0.5536955 -2.758854 1.1205357 9.67352 7.415585 3.847405 -4.169666 7.4044046 -1.6402515 -0.60784805 -6.2469273 2.116198 4.1111712 -11.78057 -1.7968884 -1.2932861 3.8991349 -4.352333 -1.3156776 8.370891 7.5815983 -4.9435205 5.5466247 3.8336787 0.35697317 7.8083434 -8.418629 -1.9558604 -5.618051 -2.9037962 0.5966599 -2.061224 -3.2285838 10.012441 -7.186306 0.012240674 6.620928 9.050797 -4.9095516 5.5831075 1.4884712 0.575051 -7.949061 0.3004346 0.096484244 -6.100084 -4.6639066 10.641998 10.890572 14.140076 -1.8843244 -5.2145586 -3.6159174 6.2989864 1.6416013 -3.840045 3.1472018 -2.294497 10.438235 -6.1266522 0.11425767 -0.74752253 -3.3612137 -0.14554264 -3.783432 5.2452736 0.14188665 2.5607936 -4.488105 -0.748 4.205103 -12.094488 -13.587941 -0.1357961 9.525216 2.6396456 -0.1309096 -4.9897957 -4.8034105 0.36682427 -7.4230604 -0.44198576 -1.8559605 -4.832718 12.344858 -3.8303869 4.683454 -0.22355367 0.4485061 10.411665 2.9421365 -1.2945977 -8.105065 -0.10707572 5.884695 -9.647396 8.386836 4.540182 -4.0918846 5.255181 7.8220673 -0.42670575 -13.111095 3.8633416 15.8796425 5.723826 3.5536368 -0.49280187 9.276337 10.62859 -4.1814528 -3.4314702 -5.153592 1.2608726 7.7048683 -5.69506 -6.263403 5.056958 -9.907526 -2.3635993 7.5072837 -2.6645436 -18.479815 4.1393647 -2.1396687 -1.6835991 12.232741 2.243401 -1.626467 -8.573569 -4.2957053 2.041712 -5.3769946 -3.221955 3.0774944 -6.5875673 19.241276 8.231245 -8.092905 -6.989287 -1.2994666 5.6432037 8.489538 -1.4158236 -1.4594917 -3.8899188 5.5549445 2.7167726 -5.207744 4.283043 -0.15289676 -2.1363523 -12.811722 -5.3377376 3.2643073 -4.4715414 -9.809906 7.233638 0.19604649 -0.12959786 7.3839216 4.518745 1.7117882 0.35346663 -3.9370823 -0.5855266 9.962742 -3.598313 -0.35756367 2.8664217 2.0448918 -11.704882 2.1575053 6.6077466 3.3751893 0.6219321 4.2371387 -1.3249032 6.6404243 4.3802853 -0.47983676 9.043411 1.4282818 -4.9045696 6.4614 1.4572355 0.4802779 5.1752768 -1.4536842 1.4296482 1.390947 -10.722659 -3.547774 2.663337 -5.391506 -5.0978627 3.105639 -6.784386 2.3757672 -3.22712 6.829985 5.7980804 1.740803 -1.0524493 -3.1410956 3.3338032 -1.2014791 -2.7102842 -0.99389625 -6.701973 -2.7780597 -3.9617054 -7.408245 3.1830277 -3.6367183 -6.283823 1.823439 3.4072711 -1.2145652 -3.7486882 6.1889877 2.6004462 -3.0827885 5.7335887 -1.4719418 3.0052395 4.864141 -5.205156 5.656661 -3.2001219 -1.0734093 -7.907595 -5.430799 1.7236493 -5.228305 0.44506997 4.344878 3.0278034 3.2396846 1.9247555 3.3601427 -5.1438932 -0.6122441 14.705298 8.5147085 -2.7559845 1.9632034 9.267168 -0.66681886 -5.6802077 -14.955209 -8.528271 -2.514648 6.433732 3.0573778 -7.953196 -0.5959634 1.3553516 10.710295 2.3692777 1.4657022 -2.4136264 12.321615 0.37723687 -0.8569795 -10.711206 8.464794 1.6322575 6.8011723 8.39401	Chlortetracycline is a member of the class of tetracyclines with formula C22H23ClN2O8 isolated from Streptomyces aureofaciens. It has a role as an antiprotozoal drug, a fluorescent probe, a calcium ionophore and an antibacterial drug. It is a member of monochlorobenzenes, a tertiary amino compound, a tertiary alcohol, a monocarboxylic acid amide, a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a conjugate acid of a chlortetracycline(1-).
3080754	-1.353561 5.582017 -0.7376388 -0.57092327 0.71077275 -10.257295 -0.937775 4.2554235 6.3001585 1.4367727 0.9422394 -7.4813437 -2.7485838 7.745782 0.434312 -3.3495338 3.8703048 -2.4118142 -15.481263 6.024202 -4.5979075 -7.751617 -6.172997 -4.7412033 -3.2282052 0.30584183 0.41480175 4.9399137 -1.1220769 -6.1152596 0.15304291 -1.6606061 3.937269 5.165594 7.9961 1.5553117 -1.2966326 4.933666 0.13549376 1.1594791 -4.0586076 1.3258877 0.14554277 -2.0560658 -5.4596434 0.20377204 0.15557589 3.7170649 -0.119373426 6.4037266 4.892581 -1.3285341 4.025681 3.7041254 4.3471413 -2.1181169 -1.3468766 -2.2513204 -3.5635517 -1.9578333 0.26618853 -1.7535958 2.1596282 1.6276567 -4.876517 1.6241714 1.5198076 4.818515 -0.40696615 -1.2698346 1.9399251 2.7021644 -5.137933 0.39078864 -1.3193779 -2.6791725 -6.2265854 5.870436 2.8566685 4.96659 -2.9747617 -6.7605023 -0.8785205 3.966103 1.0763735 -0.71139336 5.6114464 3.4502916 4.0281715 -3.858229 -1.938136 0.5354634 0.25415015 1.8300884 -2.0840983 -0.7962033 2.9003477 0.70355046 -2.2601242 -1.2279326 1.3813057 -0.5699653 -9.404278 -0.9769361 5.972612 -0.34197146 3.1292994 0.014061831 0.18039013 4.1170387 -3.515745 -0.033662677 -0.2784313 -1.6816978 7.3337336 -4.0752864 1.8902404 0.847425 5.4766097 6.688856 5.903559 -0.66025674 -9.182093 -2.422141 4.0603228 -8.378336 9.813207 4.694009 -1.3916839 5.9321446 5.066331 1.1365974 -8.056482 8.633004 13.365437 1.7251207 4.2404366 0.255145 9.787441 9.365054 -1.342643 -2.3233907 2.5600588 4.506005 12.903155 -3.1160243 -4.0315585 9.406757 -8.22748 0.25855404 6.699585 1.3761959 -11.584707 0.035067182 -1.4444995 1.5571768 10.91722 4.6615763 8.31382 -4.6659565 -8.046125 -0.44594413 -8.330984 -3.6515665 3.5123303 -5.858624 15.681953 4.4166894 -5.329214 -1.4199792 1.4739661 3.1212234 6.9282103 -3.238083 1.080974 -1.7696109 7.0898314 4.9762306 0.24958718 1.1206266 -1.0719439 -0.27179068 -3.8871686 -1.0520786 4.2334523 -3.8725853 -1.2751501 -1.6421874 1.5950099 -1.7248253 7.9762278 2.7273295 0.7968996 0.6470237 -3.8445387 4.8915153 1.070961 -0.50875205 -0.80445373 0.23705396 -1.0843078 -4.932699 2.4064426 5.845123 2.182816 1.2846724 1.6254194 -2.4687102 2.7670333 4.66504 3.2066116 2.2525961 -1.8026452 1.2435201 0.8549135 3.5680442 -1.5361865 1.8732193 1.3451036 -4.08493 -1.3628166 -4.9984775 -3.8455925 2.8571172 -5.7136645 -4.46313 -3.0186076 -3.516458 0.44775954 -1.8780838 -0.07546246 2.2748182 -0.48368979 1.3638153 -3.0391932 0.29385698 6.735529 0.15929885 -2.5781097 -1.8596698 0.81637573 -4.750884 -5.150694 -0.59681165 3.2061002 -1.1257149 3.3475313 -1.3274217 -1.9006361 -0.119454235 5.444202 3.336863 -2.2652373 2.6194701 0.9044145 5.043346 1.9415536 -8.856335 -2.8624988 -1.8793248 -2.4596508 -5.243549 -1.4418981 2.346085 -1.3769664 -1.7266017 3.0007005 2.1994843 2.8774953 -0.6561128 0.7954749 1.6462024 1.7261057 2.750851 7.8197055 4.8751965 1.547853 -2.3107965 0.5459378 0.5036839 -1.9466021 -3.7932453 -2.0079036 -0.16954368 5.1598353 -5.7098603 -2.4552522 -1.8475957 6.455432 0.096618235 2.5599804 -2.8928354 10.400727 -2.4821372 1.1287937 -6.689064 0.45992512 -0.5841174 2.7218127 4.2701106	5-carbamoylmethyluridine is a member of the class of uridines that is uridine in which the hydrogen at position 5 of the pyrimidine ring is substituted by a 2-amino-2-oxoethyl group.
71464676	-4.603654 5.0727654 1.9543821 -9.8281765 3.005774 -14.660064 -3.7970748 5.9150305 -4.760009 0.3663539 5.4706445 -9.080106 4.4467497 0.31795567 0.22757205 -3.9283667 -3.3325977 2.420048 -12.298342 8.709663 -13.2396965 -4.8007956 -6.8266006 -9.674873 -5.0067267 5.0821385 3.7251112 4.5472164 -6.562486 -8.479147 -0.020914733 -4.5625405 3.7100568 5.9117203 2.3009763 4.3491035 2.5059001 6.366657 1.8362699 11.502966 -3.7186046 -3.2592642 -4.487308 0.47197086 -12.412217 -1.6755873 2.2484338 3.6342216 -4.749988 6.4978366 6.8609047 3.9083025 1.5466908 5.9830837 6.697556 -2.9693286 4.223943 1.1096166 -4.127037 -3.1136768 -3.323334 -4.290635 10.815195 5.245094 -9.391246 5.7813563 2.7285192 2.7004933 0.50189376 0.8286885 -0.68088514 9.777032 -9.967114 -2.9978132 -6.2643404 3.4660573 -8.383237 -4.4258914 1.9829599 10.81554 -6.064232 -3.0538535 -1.0809586 8.446824 4.7290297 -2.5914195 6.6948 6.644471 4.6744094 2.5080767 -4.4599104 0.4716084 -4.3448906 4.6972966 -2.3687267 1.3789684 -0.17683822 0.5825695 -9.033702 1.2770123 2.2683415 5.4328074 -5.7077327 -7.337491 2.1716511 -8.429613 1.7053574 -0.29994184 -1.0976521 9.004511 -3.5924222 -10.103979 -7.472543 1.7636315 3.8575552 -4.765679 7.8786554 7.2537284 7.301319 7.9406843 5.094924 -2.7224262 -10.440428 0.25623983 8.728458 -9.991228 14.538877 12.69856 4.587328 3.8909686 15.192326 1.9738312 -11.307434 9.342497 13.260368 -0.5570422 -3.3965735 -8.143243 17.525738 4.2767587 -1.6450462 -3.3167632 7.600688 11.386476 14.648301 -16.174477 -0.41042706 6.1199203 -14.144071 1.9397651 5.3791547 2.6700988 -12.481584 1.100838 -1.8264858 -1.4212788 11.90751 3.5336204 8.802242 -7.076103 -7.749026 2.5002234 -7.531148 -9.564735 4.738445 -15.2738085 14.496308 3.1121747 -3.3563786 -0.98234355 -6.7490315 2.6376798 6.2669954 -2.4002676 0.6620432 -6.3775377 16.146929 10.703915 -10.560429 -15.21283 10.8726 -5.1735587 -3.7437198 2.610708 14.70991 0.15727982 -6.3194137 3.2413683 4.0650945 5.3559785 20.292526 9.69517 1.5525099 -8.269147 -7.59698 2.0307465 2.9885745 0.9604939 1.4009374 -5.890917 -2.2475438 -11.287733 6.9792457 4.9271755 -3.3169842 0.45640957 7.232382 5.2631574 9.75201 9.874808 4.43117 5.324257 3.437436 3.5601077 7.7613134 7.083352 -10.2737 4.141265 3.5030487 -0.38350886 2.666494 -1.449866 -8.310465 1.5388721 -14.996789 -1.0847614 -3.276977 -1.0589571 -5.8941317 3.3325367 -4.500164 5.3907075 -8.79946 -5.6129966 5.417326 4.3860097 5.4183483 1.0971605 0.73587537 4.0442123 8.880825 -3.0015965 -5.0209413 -3.226177 5.5240355 -6.596981 0.63312376 -0.90830445 -7.051689 4.9715977 10.478161 8.616127 0.9281567 7.2391615 -9.346935 4.0730014 11.022133 -12.732765 4.372933 -1.0201778 -1.3707888 -7.622655 -2.7992377 0.5671481 -0.8403409 -0.16567704 6.129301 6.534395 9.652878 -3.6811378 -3.4145722 2.5258956 5.6620646 9.623064 13.773456 -8.126408 2.2404327 2.295382 -8.22817 -3.3533623 -4.101145 -2.8934526 -6.5897937 6.169626 12.05639 -5.709919 1.9965807 0.85873747 4.167801 -6.596752 16.82125 -1.9868054 6.2446303 -6.664599 -4.6788135 -6.7405148 -0.64633965 0.7246474 8.757801 3.7981238	Cys-Cys-His-His is a tetrapeptide composed of two L-cysteine units joined to two L-histidine units by a peptide linkage. It has a role as a metabolite. It derives from a L-cysteine and a L-histidine.
5281384	8.002314 3.9476566 -5.4542665 -3.1266901 -3.841916 0.90702474 -8.935567 1.1524327 -0.8225023 8.747925 2.492191 -2.4942102 3.313073 15.688948 3.6362412 -0.10005003 8.721175 -3.649774 -2.4442208 6.933683 -5.742797 -6.0324087 -9.744758 -2.694882 -4.7825503 1.3130144 0.8713858 12.74513 -0.23561606 -4.075748 0.6874809 0.7070317 -0.6169797 4.699511 7.355871 -0.33075157 2.0733502 3.5167246 -4.3390365 0.6158554 -3.1112924 3.2120342 13.054153 0.81128085 1.3201382 -4.770805 4.861913 -5.7801414 -1.2508022 3.6212597 6.135683 -5.539094 4.026768 -0.069187865 2.6406333 4.4853544 0.49450344 2.682897 -0.71078813 1.3740981 4.594868 -4.083353 -3.7534533 6.5284767 -2.0034065 0.035375193 -1.9912839 2.7406845 0.5239464 -0.435247 1.4873604 4.3488026 -2.7378085 -5.6125464 2.8365922 -3.605064 -2.4403715 5.673179 7.1959844 3.999359 -3.6740825 -1.2641182 3.3214612 6.1928406 2.9335737 -5.1742063 3.0166495 -6.204835 12.998777 -5.3649993 -0.8878603 0.7903807 -1.140059 3.544633 -2.7139666 3.8347068 -1.536287 -0.05043897 -4.7268434 -0.3368964 1.0867438 -11.069899 -6.7711616 -0.60441077 4.0821085 0.83135873 -5.0881467 -6.298862 -1.257658 2.7017517 -3.4854054 1.326993 -0.14448577 1.0778053 3.608032 -5.201775 1.8263607 -1.1874483 5.717134 5.3332615 1.9685167 1.6130431 0.5506151 -2.1011157 5.9803286 -9.476142 6.503783 0.8100846 -2.1759152 7.9479327 5.7003427 3.6363006 -11.482961 1.8969107 8.0352545 3.172954 2.172703 3.8468914 6.658109 8.443192 -4.09589 -0.9669721 -2.419507 5.0438647 0.045114398 -7.450524 -1.6338196 2.353962 -7.0683827 2.1531787 -5.311586 -3.669248 -6.906325 3.1866312 3.3555813 -4.42414 3.1839838 5.0587654 2.0544357 -3.9649155 -4.4644494 1.076367 -5.96219 -4.558274 -5.3033714 -1.9071245 -0.74313426 2.2974548 -2.0641239 -1.8534784 -2.0256073 1.0533476 1.5439978 2.8177128 -0.843675 -2.207069 -2.2288203 6.972946 1.0260396 2.9121482 4.1427455 5.425718 -1.8369412 -1.5650654 4.718233 -3.198018 -6.5273857 2.0544815 -1.1057603 3.3495643 5.648482 3.628003 3.0411313 -3.1876006 -2.1558757 -0.2442678 2.1807828 -2.174395 1.9246808 3.100323 3.5526369 -4.511903 5.288679 5.3679523 -0.60536873 2.5992 2.7233806 -2.9274292 2.0801823 6.1382103 1.3592249 1.7018334 -2.7594833 -0.75235796 1.4739833 2.4447408 -0.25660858 -2.459585 -1.2532008 -2.456018 4.346453 -1.1596457 -3.6379077 0.08383475 -2.2589896 -5.2064676 0.36722746 0.00741182 -0.79729414 0.143148 0.3245308 -0.42795295 6.9276066 -6.6864266 4.791746 4.0268235 1.0874044 0.7346984 2.3778448 -5.6286526 -3.2759929 -2.4611802 -2.9204633 -0.18047476 -5.55469 -1.4556575 2.3111281 3.7709992 -1.8638059 -4.9094734 -0.911303 5.4067817 2.96213 0.6527863 0.12528117 3.9186373 6.6634316 -4.481495 2.7623158 -1.9214675 -6.808373 2.7101002 -7.566953 -3.2571008 -10.323996 -3.2805853 1.0021667 -1.498595 1.2887164 2.4650607 -2.3430731 1.0145259 -2.0922234 6.873032 0.38282514 -11.170524 0.8231224 1.8341899 -1.443289 -4.9182963 -10.935933 -1.0970821 -3.3005545 1.8078148 0.5474413 -9.041771 -5.8706903 0.21397938 2.5475981 3.1145535 -0.120803855 0.11258893 7.5910845 1.6165061 -3.978962 -10.117203 2.7298365 -1.148463 -3.2485852 5.303115	(R)-cembrene A is a fourteen-membered macrocyclic diterpene consisting of 1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9. It has a role as a bacterial metabolite, a coral metabolite and an animal metabolite. It is a cycloalkatriene, a diterpene and a macrocycle. It derives from a hydride of a cembrane.
44140594	-8.848941 18.693518 -23.123882 5.94871 -7.631014 -18.048468 -10.844719 3.8019364 -9.2246275 14.975826 4.771573 -22.02483 1.7272303 22.840334 9.108724 -2.8233287 13.579281 6.4472055 -34.835285 14.621367 -18.936779 -17.723219 -6.925618 -18.103518 -8.497141 7.775037 -2.228181 21.27716 -6.810007 -22.865276 -3.0320468 -3.8929074 9.1230955 26.885958 17.87684 11.980414 -6.6194663 3.9186425 -8.186349 -2.446798 -0.888981 7.2660728 2.3802834 -12.838873 -9.005657 -9.312483 16.617632 -1.9841254 2.3724358 11.88381 16.093563 -10.649462 17.240957 9.818414 0.4221881 3.0206068 -6.031499 -8.489418 -11.367312 -3.8307035 -0.235248 1.0202965 -0.9955122 17.977848 -13.680979 0.9686031 10.791598 16.634613 -6.639822 -0.89249367 -0.7590626 13.995295 -18.70425 -7.731083 3.939403 -14.543182 -21.398819 25.203815 28.264013 24.83514 4.372157 -14.755394 5.7670503 21.736341 3.603456 -4.5689554 13.935758 -5.369381 29.010693 -16.24925 -2.7914238 -13.582016 -3.3725717 4.631313 -9.085076 18.804138 -0.25946057 -1.1537454 -8.636997 -4.545404 -6.9736705 -22.116875 -23.55685 -3.7889109 30.479609 2.8121326 -0.7691172 -11.314665 -5.471031 24.164795 -20.5979 -14.724101 -21.87006 -12.523098 26.31019 -9.547165 10.669476 5.1282163 8.759152 25.018496 10.3739395 -6.8991723 -22.618956 -5.6526594 29.845303 -31.340164 37.271774 17.097586 -2.2930744 25.21998 26.048023 -10.253532 -32.62114 14.92607 36.290962 8.3442335 8.186795 -6.568237 12.456633 22.594597 -11.54188 -8.10011 -0.033750422 19.317938 30.483242 -7.290397 -8.708524 13.371157 -21.962076 0.42147815 16.684973 -14.133579 -49.22686 7.965688 -5.112246 -14.5656185 26.861315 1.5025094 8.803672 -28.715857 -8.224787 5.386758 -34.27056 -4.5705657 11.341366 -13.997785 38.491074 24.86071 -14.903115 -16.801998 -7.310749 12.990042 21.53719 -4.281248 6.2767315 -16.480556 15.116736 22.72833 -15.147958 12.296934 10.29651 -2.8982577 -20.082428 -13.765251 15.853408 -15.739583 -16.693735 18.867113 6.945132 -2.7819943 27.082228 8.949526 8.190525 -3.4673104 -10.196702 3.166713 16.039846 -2.014541 -2.8573327 3.2238998 8.795919 -31.185884 11.897572 13.500581 5.7683654 10.515372 4.9180155 -16.76048 8.559497 5.1840606 9.405201 23.975046 15.0342865 1.6906738 25.809397 12.890531 1.0783824 9.11923 -10.573211 -6.8352184 14.51634 -37.1034 -13.421023 -9.067213 -29.29841 -13.228124 10.297093 -13.0285425 2.0936437 -9.806269 8.244091 22.171246 11.627802 -5.400674 -2.0808003 0.6754309 0.7416721 -0.58832127 3.8769097 -11.044736 3.27302 -22.212841 -13.908421 3.0834975 -9.667203 -12.487007 11.90706 -1.3552995 -9.721707 2.0513103 26.796137 18.602997 3.8240368 13.175461 -12.659554 8.7125845 20.603704 -18.829836 0.21773595 -15.252137 -6.5845885 -11.922659 -30.909006 5.416114 -26.485092 -0.45307392 4.256011 3.9504788 13.646308 17.187248 2.3935192 -10.844719 -4.1583834 26.218348 26.908264 -20.929285 7.678303 13.739297 -2.8776937 -20.513464 -37.354504 -18.423773 -14.149788 23.407755 17.672083 -18.61945 -2.3769011 2.7142534 27.534376 5.3289332 -0.3773777 -10.754965 32.16657 -10.227288 2.6628215 -22.292238 15.981132 2.504869 4.743784 10.081185	Tetramethylrhodamine phalloidin is a tetramethylrhodium dye conjugated to the bicyclic peptide phalloidin via a thiourea linkage. It has a role as a fluorochrome. It derives from a phalloidin and a tetramethylrhodamine.
447575	-0.44319457 3.47977 -0.10093236 1.5969636 1.6158869 -8.35503 -0.705435 -0.29733026 4.07974 2.0250635 -1.3929458 -3.3115735 -4.1712265 2.4655313 0.2750798 -0.06650478 1.7636801 -3.2880628 -10.664029 4.417277 -2.2307613 -6.3592343 -4.9023447 -2.0734289 -3.2409544 2.6555266 -0.40764612 1.8894161 0.6119276 -2.2416327 0.983795 -0.04230215 2.2397788 4.6189365 7.1927266 -1.0375189 -3.8371286 3.8219736 0.4682768 0.21795721 -4.9867654 1.1888131 -0.3986665 1.2994783 -2.510347 -0.05080472 -1.1443369 2.71979 -1.0598029 8.006471 1.4648263 -1.4010369 3.3842487 0.09725062 4.896957 0.5422175 -1.2872545 3.1004908 -1.6695994 -2.1042297 1.0083177 -2.4674664 1.8426499 2.9203439 -2.9068222 -0.09392705 1.5598553 3.3297217 -1.9521226 -2.4414153 1.133201 2.9719486 -4.4199595 0.8802634 0.59880257 -2.7176006 -5.428923 4.9056 0.36165586 1.828719 -4.0001082 -3.2847393 -2.3491364 2.3331745 1.6029338 -1.2532436 3.6518946 1.0069852 3.583015 -1.6529304 -0.72140205 -0.40235958 -1.4522756 1.5168239 -1.605671 -1.8018694 2.8972676 0.35796344 0.20455855 -0.6862921 4.451078 0.28409576 -5.082659 0.6495752 5.2193847 0.9026418 1.1337233 1.3147476 0.6774858 1.4343241 -3.0306234 2.2709813 1.4931574 -0.77268916 6.9112325 -4.815096 -0.38710976 1.682992 4.3155246 3.6227431 3.297893 0.5606675 -6.4116707 -1.3258259 1.4773407 -6.871283 6.8731422 2.9391718 -5.239186 3.0419033 1.3652804 1.273511 -3.513066 6.3468533 9.313594 0.81494117 2.2500536 -0.70885587 5.4781184 4.797085 -1.7707222 -0.1002289 2.253947 1.6825503 8.334489 -1.1776005 -4.4707203 7.736022 -5.989293 1.0381434 4.573936 1.9337354 -2.3236587 1.1900352 -1.1040299 3.192083 8.684547 3.3667128 6.593687 -2.199012 -6.2608204 -0.11803264 -3.799495 -0.55307966 2.1105812 -1.6801765 11.415653 2.9238906 -2.8470821 -0.86277336 2.6013365 3.8438675 3.609427 -1.6117764 -0.34640214 0.51860595 4.7472706 3.9670036 -1.472221 -1.0280597 -4.4573135 0.6927088 -3.9429307 -2.0296643 2.057383 -0.7674272 2.5837348 -5.0240765 2.5070686 -0.75773436 3.4617221 1.964856 0.6861291 2.3552296 -0.8778731 4.0777583 -0.13675207 1.1063418 1.1052874 0.0009916387 -0.30811614 -1.7561435 2.5225134 3.9045413 2.926124 -0.31874478 -1.124007 0.4367457 -0.026823178 2.6759653 0.75251776 0.13273895 -2.8846002 -1.0728333 -2.0301318 4.0315676 -0.20985667 0.029157639 1.2690995 -2.961079 -0.8639745 -2.1087751 0.19595301 4.630481 -2.6036844 -5.037462 -5.316905 -1.4412568 1.411402 1.6835158 -0.048282027 1.2828093 0.8115919 2.14087 -1.3573778 1.5758367 5.3804045 0.0014907569 -3.8806276 -2.024981 -2.0945444 -1.386473 -1.0398786 1.1007749 2.8333795 0.20112285 0.6245458 -2.816127 -0.3964915 -1.0817485 1.5695484 1.1193293 -3.3476048 3.7984378 3.0990846 4.2653522 -0.00441793 -7.569709 -1.8104409 1.7124231 -2.8658674 -1.8268384 0.6759368 -0.40014195 1.856465 -2.0945885 4.167095 2.3388321 3.562169 0.59292823 -0.5687988 1.0864584 0.47450787 -0.8061086 5.8670945 5.3852353 0.20600243 -3.1790667 2.2295754 2.8710992 1.1808927 -3.3428144 1.3116618 -0.5544896 3.5510929 -4.5605283 -2.228786 -1.007293 3.9040697 0.96981055 1.9694357 -3.7457588 7.1180997 -0.2831334 1.4022173 -6.3696456 0.25622725 -1.1031674 1.6662161 1.7156473	2,6-diamino-2,6-dideoxy-alpha-D-glucose is an amino sugar that is alpha-D-glucose in which the 2 and 6-hydroxy groups are replaced by amino groups. It is an amino sugar and a dideoxyhexose derivative. It derives from an alpha-D-glucose.
136084723	1.0250138 11.504642 -2.7192466 -14.80425 -1.4931587 -13.247863 -10.955022 12.075616 -16.5794 11.169472 16.425928 -16.958555 4.555035 3.6992724 2.4923713 -9.910386 8.757078 6.2852335 -24.816912 8.430407 -16.721977 -10.528246 -4.9151444 -24.854574 -7.218641 5.8674207 0.8587805 25.24764 -8.37123 -19.181543 0.049493805 -7.402769 1.0870072 18.145226 12.853642 11.59123 -0.5302459 19.249954 -1.1743767 9.550113 -10.972102 -5.1303883 6.972885 -9.560725 -19.498423 -4.853037 10.861876 -3.6876266 -6.6658163 13.855047 22.707699 2.7686403 11.845908 9.765387 3.7582734 -2.0501785 0.06232757 -6.1692433 -8.113154 -4.3691034 1.8219539 -14.695338 4.977132 23.656767 -1.0675817 7.559699 2.4568174 2.0316916 2.3087935 2.7690587 -5.7090187 7.381562 -15.966292 8.25465 -4.903257 -2.7933326 -9.052198 18.212912 11.66383 15.312726 -11.558479 -7.519641 1.5236578 16.185171 3.6337223 -9.3705225 10.410968 -1.2017325 32.143402 -9.970672 0.72804546 -4.314239 1.6098758 6.313083 -3.418927 7.417767 1.8469282 -0.8588722 -4.6695156 7.9223156 3.7504647 -4.3920207 -13.400551 -6.7860928 -0.20398271 5.2992115 -2.7846155 -6.9551415 1.6926166 21.155762 -13.770867 -3.07785 -19.796501 -5.240943 9.557124 -6.929557 3.6929417 7.48694 8.465706 21.449587 10.626698 1.8277011 -15.232177 -3.4883754 17.092096 -31.535044 23.39802 23.876389 3.9933043 14.124428 24.950397 -7.7329063 -23.987152 14.357139 20.171682 2.1255908 0.8420929 -3.5472503 21.930912 6.8679976 -12.778376 1.1460894 0.97222304 14.433954 28.51803 -29.447556 -11.038969 19.006268 -19.132145 3.1453698 15.030225 -11.211859 -26.291265 10.881647 -8.690082 -0.21877113 13.4277525 11.337671 20.690699 -16.48043 -16.33052 0.5016011 -19.84398 -13.243131 8.484067 -7.209816 33.261578 22.02798 -13.777748 0.42435467 2.2214363 9.178962 9.200937 3.4334078 2.736417 -12.959335 23.334719 12.329498 -29.545876 -15.714782 16.702894 -0.4589895 -17.325148 3.4359086 15.06919 6.9491696 -16.550552 11.091808 1.908622 12.492929 20.389881 14.426542 -0.10390967 -8.757957 -5.765743 -2.411661 9.952676 5.9811893 6.019116 3.4455724 -5.4587793 -16.097357 8.109948 13.931194 1.079401 -5.633775 7.632387 -1.8789897 8.800401 10.800429 -0.5325935 9.838582 9.363134 -6.674768 13.127833 4.3365183 -16.991863 1.343778 9.02116 -1.6761322 6.6718917 -9.227004 -15.468578 -0.7579289 -34.62868 0.118110545 2.7397003 -0.93644893 -7.333137 6.3308134 3.4372983 15.855462 -4.452489 -8.520198 2.221825 5.976724 6.1913786 2.213592 -2.37461 -4.197796 0.021343686 -9.078212 -5.939986 -2.7875938 -1.8688759 -4.436145 8.828439 -3.1159627 -19.444687 8.092092 15.402873 11.575995 8.7714405 3.9566636 -8.234696 1.2484932 14.861857 -16.534224 -3.885894 -13.889713 -2.8482726 -8.905629 -12.559023 -0.26938844 -1.761269 -3.971701 -1.4725981 -3.4395015 16.088074 3.924487 -3.871896 -7.4708676 6.983867 17.743156 22.609217 -2.4542682 -5.4050055 3.5748231 2.0711875 -10.312662 -23.623892 -13.695998 -13.603571 10.511221 16.788485 -1.0340291 4.6419554 -4.089333 15.191973 5.566158 18.77956 1.9937849 21.791788 -6.6766944 5.0704174 -25.107471 9.925703 3.138875 7.077758 13.307173	JH-02215 is a carboxylic ester-lactam that is a synthetic DDM (didehydroxymycobactin)-like lipopeptide. It is a member of 1,3-oxazoles, a carboxylic ester, a lactam and a hydroxamic acid.
82755	-1.2912413 1.4948387 0.64649653 -2.6342785 1.1079035 -3.305067 -2.04802 1.5819566 -1.3523383 1.7041494 2.9807332 -4.0694532 0.7575155 4.7085986 3.164957 -0.25172526 2.1433227 0.63118565 -4.8706474 2.050035 -2.6129575 -3.0238152 -0.18584529 -4.3783717 0.9971987 0.26269853 0.48090756 4.346391 -2.0163496 -1.2349908 -0.46746263 -0.97581685 1.2239591 1.6429878 0.87343925 1.9630204 0.17763981 2.0388849 -0.20343067 -0.41448176 -1.70178 -0.5250627 1.1070116 -2.6653259 -0.5986788 -0.39478627 3.9257352 -0.8694644 0.8564528 4.512766 2.1302698 0.76638514 1.2170523 1.4546648 -1.4945879 0.3536911 -2.680111 -1.5927827 -1.0210345 -0.9466167 -2.022455 -1.6808544 -0.123887345 1.3376144 0.29143652 -0.74246895 -0.015564516 -0.020483634 -0.7299279 1.6001594 1.4633085 -0.1904394 -0.46101916 0.9748028 -1.4544965 -2.597458 -2.173336 4.6885185 2.9333742 2.4603221 0.6674394 -1.9775708 -0.01484932 -0.78999704 0.42558852 -0.2489607 0.5957961 -0.7027409 4.7707753 -1.5504936 -0.3523281 -2.163435 0.28470603 -0.4128806 1.1202072 0.44432795 0.46431866 0.627356 -3.0584068 0.46651182 0.89477086 -1.9364123 -3.961773 -1.2611798 2.0506892 0.9712622 0.055908263 -0.86432076 1.4643866 -0.43165633 -2.556853 -1.3573896 -2.0657525 -1.013617 3.5781937 -2.7441385 1.4773884 -0.5167713 0.4923198 3.8920586 2.2325695 0.8515442 -4.0344067 -0.8521217 3.4459455 -3.488914 2.0968068 3.2649612 -1.5582802 0.89961743 1.9230524 0.26333162 -3.92386 -0.34561718 4.6983542 2.8944616 -1.0684022 -1.6207404 4.1643586 2.798903 -3.0410604 0.06640827 0.04323201 2.0626419 5.2059 -4.494606 -1.5495967 1.241428 -3.98279 2.1304624 4.840625 -1.9690509 -6.182573 1.2235624 -2.3433168 2.1196504 3.4638484 1.7363212 1.1629376 -3.0496056 -2.1323736 0.12984173 -0.9139118 -2.4135962 3.931188 -1.056832 5.9183826 1.8330269 -1.0594748 -1.1333976 0.33361432 1.4665129 3.1492412 -0.71331203 0.3336388 -1.0427077 3.1610367 0.7765766 -3.5038514 0.1471628 2.6225991 -1.6612847 -4.8690057 -1.2282516 2.435399 -0.74603504 -1.6540736 1.221065 -0.5238333 1.0761112 3.4603856 0.9174774 0.0052531473 0.36401 -3.0402017 1.0060339 1.7369809 -0.09140141 -0.018718906 -0.7874549 -0.1964237 -4.36277 1.7623788 2.1942732 -0.6696682 -0.91584355 -0.6497546 -0.84132886 2.4302385 1.3231953 -0.71943176 2.9403043 0.3513296 -1.3268927 1.0942458 -0.2846921 -2.2258916 1.805396 0.8240368 -2.6642938 0.7245319 -3.3135157 -2.905973 0.7317607 -4.172408 -0.6372874 2.1954613 -0.14310792 0.07088646 -2.6686647 1.6364524 3.4480526 0.549906 -1.0646173 -2.0475724 0.12450595 0.018071055 0.7343368 -0.031119257 -0.69348115 0.44766772 -2.5618138 -1.4859462 -0.3535253 2.0443616 -0.74171215 0.90333766 -0.38660428 -1.1692922 1.5097046 1.7109184 3.1597939 0.89221036 0.8274508 -1.1653888 -1.201874 1.4875937 -3.9396958 -0.65322286 -2.5586305 -0.031091686 -2.9572785 -2.6831276 1.376049 -2.4641414 0.066949815 1.2433662 0.34860078 1.5231067 2.0620642 0.8220028 -0.7025157 -0.14232016 4.1836905 4.816501 -0.124489136 1.6628053 1.7574848 1.1916273 -0.088730425 -3.7265036 -3.4764073 -2.2678835 1.6742588 4.1684737 -2.9219117 1.8199515 -0.28781274 4.045929 1.2664601 0.77317274 0.5546253 3.220319 -0.5847256 1.0261301 -2.755072 1.5922447 -1.444088 1.8253037 2.2004552	Hydroxytyrosol is a member of the class of catechols that is benzene-1,2-diol substituted by a 2-hydroxyethyl group at position 4. Isolated from Olea europaea, it exhibits antioxidant and antineoplastic activities. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a member of catechols and a primary alcohol. It derives from a 2-(4-hydroxyphenyl)ethanol.
5196	-0.34060317 1.0830789 -1.2079104 -1.1535485 0.7576201 -2.0921865 -1.3068943 1.1858331 -1.1658822 1.2419075 0.8770637 -2.0241141 0.15200192 -2.3364532 -0.9480554 -1.9154148 0.19033074 -1.2087369 -2.7614055 0.98574525 -0.6497666 -1.0608265 -0.6005816 -1.2375755 0.13441545 0.26449087 0.77603495 0.5405104 -0.74402255 -1.9428859 -0.11855139 -0.5819013 0.5600317 2.2316244 0.7472197 0.5601066 -1.1774349 0.7398025 1.5290724 1.5332761 -1.2748421 0.8175272 -1.1251857 -0.2772908 -2.040666 -0.17479877 -0.49135104 0.34768707 -1.1322141 1.3152902 0.7191618 0.43165505 0.28759852 0.7655136 0.27510464 0.33805197 0.4484551 -0.46847418 -1.0110033 -1.4721928 0.86543417 0.0007569045 1.522748 -0.4548443 -1.7832054 1.4650085 1.4505577 1.7496233 -1.1746582 1.126466 1.1599361 1.2644907 -3.0818439 -0.39325166 -1.1903944 -0.43972093 -0.97111934 -0.5214929 1.0524688 2.5072315 -1.5497626 -1.642936 -2.2478008 2.066918 1.3405464 -1.080389 -0.6076872 0.676664 0.69183075 0.36647147 -1.4052428 0.32007316 -1.3119739 1.8578691 -1.0169384 -0.47924316 0.5823045 -1.1302283 -0.7867212 0.22509888 1.6175687 0.27435192 -1.0633836 -0.19755474 0.81711733 -1.2546278 0.53668875 -0.36076272 -0.15254603 0.7312955 -0.94168913 -0.34954366 -1.1740226 0.53395236 1.780256 -0.8204403 1.5767937 0.8784422 0.09229867 1.4692609 0.06864026 -0.9832139 -0.9667101 -0.0452251 -0.11766055 -0.724657 2.4445803 1.3789631 -0.0704905 0.65318376 1.9608659 -0.016190171 -1.0561048 2.37503 1.0371423 -0.71702015 -0.91300577 -0.15005559 2.530409 0.9717707 0.74221003 -1.6875687 0.0539082 0.7481923 1.674551 -1.2359892 -1.3556726 2.3584 -2.0239332 -0.28176245 1.1430038 0.13146262 -0.12374873 -0.01857512 -0.1528658 0.077511504 1.9263537 0.22373715 0.88009864 -1.1533489 -1.8905582 -1.2924111 -0.72013855 -0.6969674 1.4733738 -1.7705903 2.9401045 1.4379568 -1.3113437 -1.2592355 -1.1327304 0.21708855 1.7450705 -0.066667296 0.9267099 -0.8056588 1.3661833 1.3361511 -1.0748653 -1.8926134 0.6470393 -0.8829356 -0.85817325 -0.111948654 0.88375163 0.6831278 -0.9175755 -0.44383708 0.9552646 0.5191674 2.6988983 0.441123 0.50710404 -0.24257332 -1.9046923 0.8075165 1.1970114 0.52852225 1.0651183 -0.5124006 -1.5897561 -1.8593159 0.16418302 1.3187681 -0.6292863 -0.5491698 0.89687014 1.2238042 1.0058532 1.1514485 0.12171203 1.1663071 0.21071658 -0.006940254 1.379989 0.7656896 -1.0042454 0.21398415 0.20741867 0.4515006 0.48415086 -0.5440221 -1.4471767 0.7655416 -1.5926588 0.6034365 -0.24386099 -1.2463288 -1.4517308 0.83560336 -1.0056008 0.99333405 -2.1796665 0.14748786 0.16290599 2.0602868 1.3610235 -0.75734633 0.43045706 -0.3937372 1.110909 0.913713 -0.49385777 0.05831173 -0.6299223 -1.4669368 0.9315629 -0.11639096 -0.046121545 0.57364094 1.557471 -0.068374835 -0.2715674 1.4460902 -0.6848811 1.6782777 1.0247332 -1.5006672 1.0169209 -0.8180961 0.095584795 -1.6079481 -0.13168031 -0.0039409343 0.85852665 -0.0850888 0.7391705 2.6468184 1.288368 -0.124790445 -1.1824833 0.51260656 1.4851024 0.56380486 0.5599506 -1.1805911 0.19826502 0.20449418 -0.14721859 0.48432976 -0.7804947 -1.2075294 0.49439776 -0.53759354 0.9187201 -1.1353886 0.5647871 0.5516729 -0.1029527 -1.5782902 2.2755895 -1.5591421 0.17703415 -0.40857995 0.12342034 -1.7822325 0.85956 0.97880507 0.49609834 1.15563	Semicarbazide is a monocarboxylic acid amide that is urea where one of the amino groups has been replaced with hydrazine. It is a monocarboxylic acid amide, a one-carbon compound, a member of ureas and a carbohydrazide.
56927706	-0.5472499 1.366703 -0.7733119 0.7776358 -0.4341601 -4.611491 0.53300655 1.8451778 0.5471965 2.6928594 5.668936 -3.3286412 -0.86060685 1.1050102 3.7637928 -4.035664 -1.4578913 -1.8011411 -6.114484 4.545583 -5.728662 -1.3487558 -2.717561 -1.8117799 -1.1120762 -0.8260236 -0.25400496 0.7619678 -3.517931 -1.7024989 -3.098151 -0.406628 -0.6557131 4.6084585 1.6089338 1.2057867 -0.9647366 2.5480788 0.1502719 -2.0229492 -1.4908264 -0.78199387 1.8830738 2.5263546 -2.9244812 1.116545 3.9973917 -2.226241 -4.2951293 2.4524703 2.9210508 0.6879321 3.483785 2.8428602 -0.24402037 3.1426563 -3.706947 0.5905757 -1.6339029 -1.2237953 2.4293869 0.046009604 0.29845294 0.14403564 -3.3399532 1.2541258 0.67331916 0.77379584 0.76704836 -0.12673284 0.9428149 -1.2753184 -1.4689038 -0.8268194 -1.9789507 -2.1089644 -3.9753447 2.8698134 3.7185571 3.8967957 2.104235 -2.545198 -1.8108331 2.4183767 -0.71810055 -1.4915484 -2.189147 1.5268896 2.6091788 0.39148837 0.6015323 -0.5994985 -3.8258977 0.8379819 -0.186448 0.5563759 6.2045283 -2.9535625 -0.5478773 1.6451639 -2.7101235 1.2614267 -3.135838 1.8845133 0.83692515 -0.18831687 -0.71439266 -1.7118433 1.0003538 1.7521985 -7.3675127 0.85567147 1.571571 -2.0136724 0.48434907 1.628547 0.45615673 0.090000525 -1.6880848 5.119138 3.324532 -0.53410673 -3.957224 -3.7103524 1.7177559 -0.81246245 3.757543 -0.88221395 0.9221707 2.630463 1.6687165 -2.714764 -0.9972491 2.6211007 0.9302843 -1.6712877 5.1853127 -2.8546376 1.8918914 1.3754869 -2.3819072 1.636643 1.5847855 -0.67184377 5.593443 1.422163 -3.6841292 3.7225058 1.07045 -0.13222547 3.077444 -2.5098636 1.085337 -2.8445923 -0.47921604 0.79861987 1.7559206 -0.8563985 0.8508651 -0.06959513 -0.2177445 -0.7771745 -4.041874 4.573968 1.196307 -2.9540887 4.5404906 0.52776915 -3.6429818 -0.439824 3.3399215 1.0789759 2.2834673 -0.04645314 0.19785893 1.5658336 4.45257 4.1181593 0.972753 0.12464124 -1.187333 4.3735747 -1.4271747 0.7725377 0.18247046 1.8302462 -0.12904 0.9315517 1.603221 0.19372839 3.682079 4.299401 1.3912784 2.046171 -1.4797632 -1.4175701 4.6158285 0.8082176 -0.09531821 -0.499897 -0.86160535 -5.1657395 5.962906 4.210817 1.4575202 0.65148383 -0.85512877 0.44777542 1.6387087 4.353968 -3.0106103 1.571867 -0.042482786 1.0692986 3.140769 0.41898397 0.011368424 0.51592904 -2.0547614 0.18452519 -0.91317844 -2.8273487 -2.0161211 1.7008984 -1.5508378 -3.2601228 1.0107238 1.1186641 1.9688506 0.31398445 1.5220497 4.7124786 -0.12019785 3.0737977 -0.54231745 -0.42468557 0.8592202 0.4426499 -2.1149867 -1.0496819 2.3151484 -3.9477592 -1.3768713 0.2811881 -1.6384103 1.105908 4.2221193 -2.111163 -2.4173965 -0.6960928 -0.23512332 1.9905561 3.920732 1.2591542 -1.5778563 0.09855526 0.29374367 -3.2017272 -0.11907913 -0.8473004 1.0288861 -0.72136617 0.728365 1.650572 -0.8432301 -3.0768907 0.64742005 1.8674258 1.783475 3.0417726 0.5098879 -1.0973862 1.4981008 4.9664516 4.805875 -1.1627164 3.6577797 -0.9484736 3.1211693 -2.6658916 -0.98099506 -3.1171088 -3.6265597 2.7259517 7.4115148 -4.404579 2.5664477 -0.43120268 3.4944487 2.134233 5.275657 -3.416787 3.8680444 -2.314448 0.49779 -1.8452164 -1.1460868 1.0793546 5.0508122 -0.040960625	Aurothiosulfate(3-) is an inorganic anion that is a linear coordination complex of gold(I) bound to two thiosulfate ligands. It is a gold coordination entity, an inorganic anion and a trivalent inorganic anion.
3001055	-0.77729875 4.498019 0.2053558 -3.4605024 3.569651 -2.4774933 -3.1237957 5.268815 -4.385483 5.856533 7.2003007 -4.809302 3.2907965 0.69385576 4.723774 -4.298877 -0.53659004 -1.9420741 -8.26125 4.481814 -5.94911 -5.881335 -4.87776 -8.85169 -2.3514774 3.8667197 1.8241829 5.3894567 -3.0691135 -9.345255 -0.76246023 -1.7875648 -0.32177964 7.056214 4.101415 5.5978622 -2.3541396 9.34514 0.91819817 3.2359972 -2.9633834 -2.899219 1.091305 -0.3388324 -2.5035634 0.9162215 6.031769 -3.7490885 -2.4309707 3.6123307 7.12751 -2.063745 5.7616124 4.271799 3.8587263 -2.6107678 3.011567 -0.8593355 -2.4095592 -1.6541141 -1.8323461 -2.4783368 2.940126 5.675878 -1.3751918 2.7528582 1.4823976 -0.39320844 -1.9248761 0.43752453 0.29033318 -0.9399799 -3.8779018 2.5617902 -3.6625638 -1.6820878 -3.3442676 2.1673548 5.780262 2.193213 -3.498961 -2.6809793 -1.1847689 2.7929308 3.4265952 -2.2665684 0.34174794 2.0535045 4.9539742 -0.096185565 -2.491524 2.076209 0.63387924 2.8363938 -1.0236703 -1.5915518 1.6858743 -3.095882 1.4322424 2.0557106 -0.03710098 -0.002591032 -1.803855 0.2662001 -2.0163715 1.3061609 0.96066946 -3.191299 2.0368538 3.6049519 -7.7000055 -1.2304262 -6.7937045 -1.7989459 0.84024364 -2.1449518 -1.6996894 1.9683701 -0.7405335 6.9841146 5.4181056 0.51652735 -2.664231 -3.0003095 5.681057 -8.234996 7.908638 4.019942 -1.5636265 4.9799013 5.9462533 -3.0927892 -6.3312426 7.6818748 2.3792775 1.3689505 -0.9306307 -4.4620647 7.2082396 3.3420355 -0.40569565 -0.5139745 0.20872085 4.861645 7.2897844 -6.1331987 0.43259758 7.1515474 -6.767092 0.54484534 3.6797924 -2.701796 -4.9260554 2.6000457 -1.9135418 -2.9596004 2.655878 1.802352 4.310699 -4.9205 -6.2024536 0.376313 -6.377931 -2.7237468 6.142722 -3.0501788 7.3001995 9.315536 -5.412179 -0.29055268 1.4900252 2.1874456 4.0318117 0.45068815 3.127032 -2.8591826 9.518478 4.2005553 -7.5120807 -2.065065 4.2955146 -1.6331265 -3.9111001 -0.5229863 2.5633745 2.337674 -5.120141 2.137201 -0.40593687 0.8498875 5.463332 3.5835474 -1.5711106 -0.40803534 -4.038418 -1.0391716 1.2148739 0.60393816 1.3594283 0.36383814 -2.9562063 -6.60407 2.738783 4.3968244 -2.3103712 -2.6870039 2.1487465 -0.28863102 2.2509074 2.51242 -3.8753548 4.568717 4.208555 -0.71566296 4.220634 1.9664125 -3.221557 3.3722498 -0.31067076 -0.5244618 0.23531848 -0.59194183 -5.312279 -0.1599511 -6.784653 -0.60003334 6.580292 -2.083256 0.110205516 -2.0787928 0.7673591 6.4561505 -1.7022889 -2.9868312 0.6374514 2.7380712 -0.97719723 0.5925577 1.0162997 0.59809935 4.023868 -0.5978574 -0.4571512 -1.575718 0.09982792 -0.9281164 5.37222 -1.0061059 -5.28507 3.4926636 4.1885877 3.2886398 5.3432746 0.0099567175 -4.957704 -2.5188432 6.9383435 -7.1214623 -0.55761975 -6.991263 4.603131 -3.2833927 -3.6537986 -0.65364134 -1.5019422 1.143219 3.6221867 2.596151 7.098357 4.7517295 -0.38972354 -1.083995 6.550118 7.7539053 9.17042 -5.1859355 2.1155913 1.2501842 2.2772343 -3.0792313 -7.4525948 -3.5618744 -3.825994 4.545209 5.881371 -0.13944572 3.6936028 -0.2684918 5.1462355 1.4272133 8.351779 1.7969552 3.5061665 -1.5849391 4.2233357 -5.4329886 1.9331431 3.6525457 3.9665253 1.3999873	Ranitidine is a member of the class of furans used to treat peptic ulcer disease (PUD) and gastroesophageal reflux disease. It has a role as an anti-ulcer drug, a H2-receptor antagonist, an environmental contaminant, a xenobiotic and a drug allergen. It is a member of furans, a tertiary amino compound, a C-nitro compound and an organic sulfide.
53477646	3.2598794 5.7223434 -1.1756289 -4.549332 -0.3754071 -8.352507 -4.861845 2.0178728 -0.20926486 6.3526783 6.8752103 -7.0203185 -0.16147873 7.4342637 3.3188741 0.029031835 8.907186 -1.1180458 -11.856053 8.124933 -6.234603 -9.376517 -5.7240787 -7.414995 -5.3758216 3.816097 2.841219 13.017074 -2.2428687 -6.596238 0.16369736 0.031947397 1.8717456 7.552465 7.1683836 2.4023626 -0.5619639 7.973631 -2.457144 2.5314624 -8.007978 2.459552 6.9663105 -2.0597086 -1.6335204 -3.098173 4.4684997 -2.4641144 -1.9316329 8.073863 6.5656557 -2.3158162 5.4689255 1.4075748 3.935175 4.5330615 -1.7711414 3.7176611 -2.815873 -0.865643 1.4394246 -4.6901507 -1.4363701 8.496769 -3.6199105 -1.7648349 1.9317644 3.7058144 1.368002 -0.81067765 -1.1914473 4.744309 -4.642076 1.8752801 0.8773186 -6.195348 -7.4916935 8.705046 5.128356 5.8059764 -3.7102416 -5.422892 -1.6322877 5.6384974 2.7288442 -7.1397886 2.6244764 -1.8253595 12.006796 -4.5837975 2.3830976 -3.3087742 -2.1298687 4.4972215 -1.2315309 2.3370523 1.0014777 -0.739889 -4.751766 -1.5538146 2.9216225 -7.1109214 -10.480094 -1.6455276 6.7524714 2.5182507 -7.1166334 -7.7082148 -3.496835 7.670696 -7.528772 -0.30663094 2.563459 -1.1516036 8.1064 -7.722929 1.5503471 1.5251112 3.393318 8.115056 3.8092585 1.789004 -6.099234 -3.380587 8.596861 -11.744782 10.0218 6.51986 -4.819368 6.5521383 4.297997 2.049422 -9.923358 4.2030034 10.690371 4.5148063 3.0833726 0.6815245 10.292725 7.0873637 -5.498359 -0.11075831 0.862044 5.1221137 7.4641438 -8.202506 -5.103462 6.084662 -7.567161 2.7339332 3.4636157 -1.9546841 -7.96989 1.7487681 1.423486 0.8885115 9.858468 4.8913727 6.8153663 -6.0088415 -11.0319195 0.49618053 -6.7598734 -3.9810781 -4.1454983 -4.005994 13.739864 4.3315897 -6.8162556 -3.0179374 -1.1891744 2.7543375 5.507846 0.058785565 -1.1002967 -3.48267 4.99597 8.3204 -5.412543 1.1834515 2.0468893 2.7021947 -9.298257 0.6192646 6.557214 -0.0068966 -3.3305259 -1.2610978 0.99565935 3.6342943 8.87901 4.519707 3.0124848 -4.2152348 -1.8906683 1.6017318 5.8884506 0.9267781 1.9303962 1.6859 1.3230534 -3.1753852 4.236445 6.808719 3.022384 1.6148058 1.3292303 1.2959467 2.8348951 6.923761 0.28822356 2.0291646 -2.8644094 -5.4506273 4.144967 4.1746545 -3.692726 -3.0873263 0.8829548 -1.5070617 3.539316 -4.501508 -5.9262094 1.3183845 -3.2297704 -4.4517045 -1.1740274 1.2452066 -1.8567746 2.2051172 1.3240019 2.7279038 1.3149787 -2.3698297 -0.80731004 3.8455138 3.272272 1.5323778 -2.7437606 -4.950714 -2.39899 -3.393052 -4.250577 2.1157901 -1.9381412 -4.1010284 1.1957194 1.9558921 -2.9932053 -2.7899158 4.678992 4.2194624 -1.6000001 3.0114982 -1.4043478 4.0083275 6.7893105 -7.128379 -0.11310674 -1.5729961 -3.731974 -3.8796942 -4.590526 -0.37239963 -6.249655 -3.9248161 1.1449593 -0.6713698 4.629215 -0.7838386 -1.9942836 -0.77614355 -0.2042082 8.434539 11.784971 -1.721979 -1.6544554 -1.0197688 -1.2862241 -3.576324 -9.277603 -6.3637576 0.0698521 2.4487517 3.659358 -7.4978414 -4.9048085 -2.1043344 10.225278 1.8446999 3.856865 -3.4043071 13.260151 0.070072785 -0.5260029 -10.325849 3.0109682 -3.208213 4.8282537 6.9491673	6beta-[N-(carboxymethylamino)carbonyl]methoxy-17beta-estradiol is a steroid acid that consists of 17beta-estradiol bearing an N-(carboxymethylamino)carbonylmethoxy at the 6beta-position It is a steroid acid and a monocarboxylic acid. It derives from a 17beta-estradiol.
21119328	1.6045054 2.381205 -0.2783733 -0.81139076 -4.05686 -1.5488559 -0.47051737 -1.6100817 3.3779786 5.186659 5.3333387 -4.4601216 -3.7686641 7.246284 2.3236976 1.5605367 9.456532 -3.1199455 -7.666415 2.2717786 -1.3462058 -9.373047 -4.5386777 2.1148314 -5.102196 2.375266 0.09588493 8.144069 1.5410993 -5.0174704 1.994672 0.59942085 -1.3918937 4.246389 8.190207 -1.5672073 -1.8354021 3.4058516 -3.832351 -1.0013803 -5.644618 3.5823495 8.761827 -3.3662603 -2.1626503 -0.17677084 -0.5038169 0.39053386 -1.3285103 4.1087523 3.3661132 -5.1556664 2.8421106 -0.5423412 2.4820886 6.9967537 -1.4572568 7.242079 -1.734463 -0.52770376 5.865484 -3.7990868 -1.4015186 9.726929 -2.668149 -3.709044 2.7195265 3.6721325 0.48014784 -5.081724 -5.1723566 0.7604717 -6.5139856 -0.47431982 4.787916 -2.0832005 -0.11467469 6.518863 2.3596308 2.5825236 -2.2176454 -1.0631412 -1.5108688 4.3262243 1.1448143 -2.805643 2.6397288 -3.397134 6.3536024 -1.4190415 3.4444742 -1.0376842 -2.4103959 0.7371891 -0.7554533 4.6786194 0.6461865 3.523439 -3.963413 -3.919816 2.2000756 -6.865563 -4.1716614 0.9310378 5.606363 4.727436 -4.593939 -5.1914797 -2.5575132 6.013811 -5.8849783 3.974022 2.917216 -2.2268288 7.0977283 -5.0621266 -0.08779347 -1.0556744 3.8874865 5.9710207 1.3664585 3.339181 -3.6071806 -1.7357203 6.6182537 -8.858988 6.041482 1.4446915 -3.263688 6.1846333 -0.18428616 1.7741582 -7.947601 3.394068 7.728863 3.6150231 2.4615693 0.28294602 7.2118406 6.0267158 -4.656424 -0.41221115 0.69123566 2.2078404 2.393764 -4.6734548 -6.2759824 4.1615324 -3.5369127 -0.59721565 -3.2691464 -0.1352931 -6.035428 2.098396 3.2656806 -0.918849 4.1908364 2.6763563 6.5625734 -3.9739344 -2.9662054 1.3782636 -4.3514047 -1.4498721 -8.015737 0.61865366 9.128722 3.047152 -6.5924416 -2.6710875 2.3313403 5.329149 0.34832734 0.4651711 -2.388092 -2.628975 0.057082534 5.964463 -2.0421534 1.0830423 -4.0938835 1.7391396 -6.5842714 0.5895939 3.2384377 -0.51492536 -4.007712 1.1667796 1.0772262 0.12048048 5.310254 3.6316633 3.1242352 -3.8617623 4.6341276 1.7764132 5.584521 -1.2239363 1.2524785 1.8640232 3.2410223 2.8262284 3.3251643 6.439204 3.4757967 2.3548636 4.445043 -0.41009182 1.7164017 4.530994 1.091174 -0.59569925 -5.4424467 -5.4353514 2.0219734 0.96254957 0.38964212 -1.138782 1.3878961 2.02352 3.125156 -3.7966943 -2.5640893 0.6623026 -1.3027581 -6.833532 -2.2714663 1.7817405 2.0304136 3.9903414 0.29486525 1.0587163 1.6970556 -1.6297657 -0.22822733 2.46583 2.7371771 -0.59537715 -4.408252 -7.5418777 -3.2777479 1.7925196 -4.1695266 2.3398798 -3.2496545 -1.5772517 -0.7578659 4.023946 -2.3095036 -3.6034813 1.2028979 0.58387303 -3.5801373 1.4371461 0.90155965 6.086825 2.1083858 -2.9057925 0.57436097 1.3075299 -5.9696364 1.613916 -2.8933656 0.78199565 -2.028234 -3.4029386 1.8204087 -0.57399523 4.21101 -2.5405679 1.5316628 -0.87304336 -2.4014099 5.8488393 5.3806705 0.25449973 -2.1743574 1.3306934 -1.4928677 -3.1380494 -6.4740314 -3.12476 -0.88384247 0.29047978 -0.2990598 -4.173057 -7.286802 -0.20586033 6.670537 3.2501824 3.013522 -2.9143646 9.965069 3.2584424 -3.2769036 -9.007064 1.3537352 -1.6632444 2.3680472 3.6013439	Culmorin is a sesquiterpenoid fungal metabolite isolated from Fusarium culmorum. It has a role as a fungal metabolite and a mycotoxin. It is a sesquiterpenoid, a diol, a carbotricyclic compound and a secondary alcohol.
135886622	-0.7210605 4.818378 -3.3706071 -5.35127 -3.9152145 -7.109687 -5.341292 2.733239 -0.6985323 2.9953246 5.2894845 -9.731542 1.6541429 6.9886656 3.1932333 -3.1067743 2.597429 -0.8551804 -11.487951 3.9140284 -5.5018473 -7.6466517 -2.3298671 -5.286612 -3.6727502 -1.3647983 -0.4781771 9.860723 -3.8886237 -7.51579 0.44915438 -3.4358938 -0.89478225 6.128762 5.101985 4.4723053 -1.0973372 3.581986 0.03443422 2.0832782 -1.8095397 1.6285081 1.2455618 -6.3915153 -4.4559307 -3.1778588 2.9486458 -0.98424935 0.2834515 5.7292185 7.380073 -1.9551641 2.6604695 5.2234144 1.0600126 0.76798147 -2.1386476 -2.2694216 -2.2440493 -2.6568978 -1.1800827 -6.431651 -0.14326382 7.6947384 -3.8746572 2.4085839 4.572145 4.0238533 -0.5255597 3.4964013 -0.50649035 2.9730878 -7.17236 -1.6591797 -2.7237291 -2.1794763 -6.8203044 7.8030796 5.395311 9.13947 -1.4716067 -0.6188702 0.37988162 5.861481 1.5325747 -3.12145 0.7632766 -1.3992108 11.307057 -3.7628615 -2.3369026 -2.308652 -1.115247 0.3197723 -0.67878 4.606101 2.2613616 2.0008268 -5.2164097 -0.19707383 -0.41164315 -5.783686 -6.041084 -2.1777055 2.620781 -0.25602847 -1.4423442 -3.7582884 -2.8556993 4.194069 -3.3273556 -2.5648162 -5.782035 -2.35874 3.8351083 -0.30272835 1.9592379 2.6599252 3.6628528 7.325455 3.9186428 -0.8867303 -5.354008 -0.099630654 5.3465567 -7.375804 10.762151 6.3510375 -0.16630596 1.5064104 8.202619 0.18052572 -9.25405 3.220605 8.715735 3.1043484 -0.6904877 -0.9098901 8.7137785 6.237342 -4.248136 -0.2744558 -4.9791045 2.923083 7.1382256 -10.950763 -4.2712903 1.8962774 -5.358074 -0.26180473 2.3091464 -3.3800125 -13.026894 3.8102918 0.68884456 -2.3866425 5.4491086 4.349623 3.7499774 -5.558292 -3.0913944 2.0177195 -3.1824212 -4.6254735 1.7250319 -4.7502794 11.160191 4.900611 -6.1205115 -2.3697946 -0.029053599 4.6793833 3.6052935 1.0177846 -1.755495 -3.9230149 5.902937 5.580427 -4.7891603 -4.4026065 3.589358 -0.60279167 -7.427642 -1.871724 4.541598 -0.118447006 -9.248358 6.64515 0.5568526 3.8436737 6.9723454 5.0845265 0.7597433 -2.726422 -1.0791215 -4.2656403 5.2848334 -0.53346384 0.4050964 -0.06998977 -0.7462364 -4.856016 1.8367 6.9576893 -1.9220792 1.5743012 4.4476895 -2.8636217 6.8505 4.547215 0.34760976 3.3315148 1.4575437 -0.4127684 3.8952627 2.214338 -2.689116 1.7430891 2.5451982 -0.047075808 0.59136707 -4.5163937 -5.999481 0.740803 -9.731309 -0.3633666 2.127272 0.82282245 -0.19123733 -0.48028845 3.1804414 7.6648626 0.20851427 -6.346768 3.297764 1.6827104 1.507618 -0.8935333 -1.0256126 -3.3948667 -2.2937627 -1.3192797 -2.3800607 0.47127283 0.14278536 -4.0324206 1.9534955 -0.2919017 -5.3153625 -2.4435744 4.2622833 2.9041924 0.84491026 -0.6057919 -2.744224 0.16632453 2.788665 -1.764365 2.1548264 -2.7837625 -0.45809984 -4.251708 -4.9966273 2.0902655 -1.5653114 0.9223172 1.1975694 1.2695911 1.6872815 -0.053785495 2.4220827 -3.3665748 0.7660391 8.725296 7.4719386 -3.4029145 2.4075222 4.609047 0.72065943 -3.468021 -8.388394 -1.5450687 -0.9360589 6.5350947 5.8318143 -2.5563378 -0.4605465 0.22126581 3.7917583 0.55743027 5.7088485 2.1115117 6.5236745 -3.863045 -1.7537745 -8.831242 2.6484947 0.068457 0.75592923 5.7607164	Azanigerone D is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinoline-3-carboxylic acid. It has a role as an Aspergillus metabolite. It is an azaphilone, a member of isoquinolines, a beta-diketone, a carboxylic ester, a cyclic ketone, a dioxo monocarboxylic acid and a polyketide.
4523899	-2.6851194 9.024218 -4.3585978 -5.664355 3.5274634 -8.495103 -10.672352 4.7537704 -6.216269 4.119083 7.588257 -5.862764 1.1536123 7.7851877 4.4467845 -4.9871182 3.0901585 0.7042481 -11.471741 5.678011 -7.453085 -2.1927698 -0.6802546 -7.899859 -0.4370267 -1.8404847 0.4674312 6.448575 -0.7910083 -6.3194075 -1.5040547 0.6432024 3.6413112 4.9232893 -0.62407017 6.75911 5.3204584 3.1247835 2.217893 -1.7693454 -2.38276 5.143796 1.7614846 -5.188216 -3.7608402 -4.039479 10.0746975 -4.943873 -1.2362489 5.0207987 8.9869 1.7668618 4.979906 5.311256 -2.6955314 -1.9078956 -2.3112376 -5.6274757 -7.6830835 -0.4959619 2.0907729 2.0744069 0.51117086 0.6179379 -3.4731922 3.6828122 -0.47090045 0.5220958 -2.6833694 4.703216 0.20445374 3.4456327 -5.756176 0.5716617 -4.3168178 0.31189013 -5.0993543 7.0303807 8.917832 8.807887 2.1057844 -5.43573 1.0606588 1.2516464 -3.147257 -1.9016266 1.5463431 -3.1109874 9.842509 -2.477299 -4.3398056 -10.838638 -1.2758248 2.9118667 2.5922456 2.2420912 0.7392776 -1.8881629 -9.442446 1.8749933 -3.7395225 -5.511038 -6.5497007 -3.5561767 3.810544 0.9326555 -0.2619569 -4.981097 1.5270772 3.761176 -6.3410206 -5.2605166 -6.740281 -4.1465483 8.573422 -8.114911 5.3252177 4.6845217 1.0748303 9.693281 4.1038113 -4.136037 -7.4915357 -2.1198435 13.938927 -6.9030285 10.370768 8.106962 -0.61749375 2.2576869 8.477691 1.5248306 -13.015003 4.1635985 10.367702 4.580036 -5.5963 -9.376302 2.9471848 8.121387 -3.0439017 -2.4759765 -0.15713146 7.6925178 12.173669 -9.793652 -4.1991944 2.765712 -10.854786 1.8878894 12.829062 -7.449698 -16.036352 4.5649753 -1.8036153 -3.6574755 5.2204876 0.12049926 1.7453903 -12.174617 -0.7736103 -2.778355 -7.9909997 -3.5290952 6.8280625 -5.0480742 13.229862 4.105134 -3.9429238 -4.1140747 -1.5075632 -5.403223 10.535911 -1.9453373 7.4736986 -6.868174 6.582103 -0.13569856 -7.5201626 0.6494858 11.692426 -0.7136011 -4.660239 -0.49315134 7.030814 1.5632799 -10.49107 4.990098 -2.5981297 -0.42034867 12.979259 -4.891178 -2.5315976 -5.579926 -6.3770094 -4.802279 3.2710912 -0.9113476 -0.73617274 -1.5103697 3.858346 -12.992479 1.6314435 3.5685298 -1.1806873 3.8314867 0.37245938 -2.8738112 10.568825 3.3413045 -3.1063402 13.3621 4.3364086 6.244246 9.34147 4.5235906 -4.2352405 4.6733613 -3.7595007 -3.2103753 5.095841 -13.374377 -10.697076 -4.902837 -10.090828 2.5012238 10.79862 -4.950606 3.410922 -3.3307178 -0.63515663 12.87228 2.964127 -5.9526305 -3.2423701 2.3958683 -3.235932 1.4485261 3.9279912 -1.6619524 2.554071 -7.2398853 -5.4909034 0.22347838 -1.4081688 -2.896363 6.6609607 0.49098155 -6.4252267 4.040218 3.2607837 8.624 9.427135 -1.4826515 -8.0965 0.07875037 6.3575044 -5.8444333 2.782497 -10.109978 -3.0963132 -3.5091715 -8.876242 7.4049296 -10.337056 -0.8186083 -4.3189783 3.1351852 1.925787 5.2584615 3.5693626 -0.42728284 4.056519 11.446619 15.632821 -7.5701494 5.247716 6.443845 2.185522 0.070522636 -9.967398 -9.279969 -3.863356 10.512428 4.7261133 -3.1079612 5.80413 -2.7390552 5.5112815 -3.5389297 3.1395745 0.6864289 9.125138 -3.9638567 2.4123082 -7.4036636 1.9049475 3.4667704 -0.036527097 4.8478765	N-(3-{[2-(2-fluorophenyl)quinazolin-4-yl]amino}phenyl)acetamide is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by 2-fluorophenyl and (3-acetamidophenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, an acetamide, a member of monofluorobenzenes and a substituted aniline.
45266607	7.3708525 19.645119 6.3265705 -7.546021 4.8016305 -24.548115 -3.9771132 14.724719 6.180177 12.057074 16.4544 -13.113216 -2.187752 7.841537 5.458527 -9.869058 4.4392223 -2.0889409 -30.390596 12.72674 -21.940403 -18.175877 -18.48095 -15.044943 -17.295801 6.37919 4.2696686 16.16677 -7.6857896 -15.068609 -0.8526422 -2.3724601 1.5377848 15.544286 18.76843 8.192587 3.789805 16.746311 -0.66017175 5.160141 -13.561246 0.62421536 -4.0654826 -7.7199683 -15.891984 1.4149092 8.740879 -0.05411935 -3.9542427 7.254898 22.258324 -1.5764023 12.377303 9.636723 18.316523 -4.4210258 4.024956 -1.4473542 -9.300406 -11.494463 5.609567 -11.128271 9.564664 12.281236 -3.9855328 -0.6333268 8.812955 2.199965 4.083632 2.0976036 0.080357224 8.4720335 -19.449343 5.955174 -2.3806555 1.7233826 -18.869307 6.1203628 5.995958 6.7390327 -8.1396 -10.657182 -1.8985361 6.9243875 2.63994 -3.6862714 12.486193 8.770575 15.084429 -7.479656 -4.846676 -2.1297097 4.4662504 3.6846282 -8.019663 2.2975514 14.865659 -1.1474583 4.0460815 2.6780849 9.213707 7.6814356 -9.9434805 -1.8059261 -1.3844439 -4.9940395 -0.69065535 -1.8448397 6.4532294 20.34948 -17.861317 -6.892798 -11.033464 -1.9144087 15.679087 -0.109575674 -3.0111115 -0.09390515 13.588553 11.547694 17.542625 -2.7575486 -24.82229 -0.51538724 11.152198 -21.312243 28.054617 15.632023 -1.9739866 18.995487 11.9633 0.96277636 -17.64976 17.609163 23.435059 1.8527825 7.118448 -0.6842848 25.615265 14.525153 -0.5150547 -6.6101823 3.0373201 15.966469 26.0817 -21.335018 -3.8026683 24.839766 -20.09927 2.5174944 13.951522 1.4022491 -22.467117 1.3505777 -3.9221847 3.9905393 17.334742 19.029076 20.292667 -10.624771 -12.200604 2.4566529 -19.366846 -10.745867 7.6037807 -12.34591 27.078619 10.504893 -17.98047 -1.7794182 5.7981153 11.909511 10.921388 -7.2647796 1.0354724 -7.4736457 22.44185 10.998736 1.6465087 -6.1687427 1.3115813 -0.76763237 -7.2370844 -2.3501909 10.37065 0.026123825 -2.717618 -2.2586253 3.6902823 -0.51636624 14.294236 12.175127 2.8138356 -3.7271302 -7.156492 3.991578 3.0931897 -3.9797146 -3.711542 -2.2589507 -8.670982 -9.931161 11.05644 17.650211 2.1296458 4.6713867 3.2944524 -2.2133884 13.809103 13.4577875 3.8914564 1.7027438 -1.2868677 5.4123 -1.201926 11.588328 -4.1953964 7.6888657 12.339164 0.43272787 -2.2037528 -9.265478 -8.011404 6.9230824 -15.767282 -11.340173 -3.384839 0.58201206 0.7044203 -1.7039357 -1.2767805 13.80166 -5.756769 -5.9971514 2.9519055 1.307116 16.832684 -4.9286747 -1.4482175 -4.8939795 7.6466684 0.8456639 -0.9467701 -7.149282 13.254043 -1.4985638 2.2798173 -5.778891 -3.30381 -1.6907973 13.748094 7.716699 5.8378997 0.13438983 -3.232948 8.246868 4.119291 -18.322788 -3.3549573 -2.3830929 -0.73644465 -7.1572657 -2.6356015 -2.5977645 6.3185444 -3.6078124 5.8495054 4.5498033 9.958055 -6.5458035 1.2958513 6.270868 13.192486 -0.7277528 23.507915 3.6015556 0.49567693 -13.230204 -0.27414212 3.6276991 3.088792 -7.4069066 -8.803257 1.4937181 13.850428 -9.288106 -1.1525185 -6.7576423 7.4666753 -5.349259 17.212524 0.2178143 15.172771 -8.29264 2.656134 -17.097986 -5.0316815 8.78103 6.1465826 7.0148926	Lactoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of lactoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a lactoyl-CoA.
5345	-6.090665 2.016208 -6.578683 -3.1602597 -0.34525883 -13.936793 -5.056824 6.7398376 0.1429381 1.3897085 7.0475626 -12.081319 -2.2347407 17.140509 10.425721 -2.556058 7.6156635 0.26838064 -22.6786 4.807167 -12.409221 -7.133308 1.7957125 -8.947162 1.5043515 -4.0011325 -4.6970663 12.903773 -5.0317016 -1.7272058 -3.3489532 -2.0665529 6.8605137 9.648202 0.90513563 6.78176 -0.9238708 5.8117175 0.8596697 -6.3736653 -1.8075032 -3.903857 -0.7051641 -10.865063 -2.030015 -3.2095752 14.07222 -5.9098215 -0.9375608 11.410877 8.864773 1.5509739 9.450208 12.933071 -4.9063 7.2376094 -13.467198 -2.666009 -5.3852763 -4.837654 0.530794 0.6423461 -2.1991816 -1.3810446 -3.77549 1.1292332 4.967925 1.6137468 -1.5984641 10.605222 5.80103 -3.7895184 -0.11277503 1.4213781 -4.4588046 -7.5728264 -5.7314906 14.291407 22.033712 11.825971 5.599077 -7.99811 -1.8560169 2.7389328 -0.12864181 -6.2852945 -1.5744802 -0.5449124 14.902837 -3.2291322 1.7814764 -10.986441 -5.6834655 -3.0759714 0.35678154 6.6151013 7.1133385 -2.5137787 -5.4729896 5.60647 -2.8236315 -6.859363 -15.331363 -2.2122078 6.791614 3.3614602 -1.414678 -3.3289304 4.1590533 1.1100738 -15.865026 -1.3658032 -0.7053608 -5.012129 10.861345 -2.5795596 2.4307234 -0.6531533 5.660346 15.481785 6.77223 -2.6070008 -14.39975 -9.1803665 12.9312725 -8.728507 10.584269 3.12795 -5.0867753 8.709217 4.8196163 -6.1514807 -13.547709 2.7395706 16.21888 8.320676 4.214479 -9.794795 6.772718 10.938541 -9.548742 -3.0424852 -1.3893964 5.433498 16.609015 -4.58175 -8.037346 7.424647 -10.686224 -3.1393378 11.833618 -11.1564245 -18.167366 0.6780188 -3.3262544 0.77209604 9.779555 -1.4674499 -4.6370974 -4.16608 3.254559 -0.76463 -8.746692 -0.549915 7.918665 -5.259699 14.010886 4.20492 -5.586205 -8.406588 4.1530366 4.352584 14.459955 -9.072605 4.963483 -3.4497614 8.600845 1.6846409 -6.531496 6.164079 4.620219 3.9344034 -8.392844 -5.778966 6.678528 0.43262076 -10.35326 8.342559 2.2114894 1.3182057 11.427535 0.88011605 3.15496 2.9827318 -10.575189 -5.1653147 9.451007 -4.744569 -3.3442674 -2.8584356 1.3508391 -18.164711 11.195163 6.62598 1.541884 2.1260424 -3.4528947 -3.8461008 7.8123884 8.136682 -11.264088 15.308915 0.266505 3.7618346 11.013092 -0.5343662 -0.53727525 3.655243 -3.633565 -2.6821864 3.517569 -16.538128 -8.7680435 1.0155696 -6.7808456 -6.830403 11.837 -6.6317124 11.118222 -8.193748 7.6672807 15.721628 6.925817 1.4017442 -2.8384452 -1.2346436 -1.8675343 3.2471907 -1.4330671 -2.063623 3.8093903 -13.87455 -8.569516 4.449746 -1.2035403 -1.8614119 11.246009 -1.2544802 -7.331908 1.9929311 2.1707263 11.159463 11.499025 2.13968 -10.029304 0.47599107 5.616013 -12.02536 5.76435 -8.628044 -0.24554126 -6.1277246 -2.257818 5.6699004 -12.754199 -3.240257 -1.2143177 3.6852255 2.5138657 7.4702926 9.1988735 -8.972156 0.90394807 25.315708 20.979427 -5.5436697 5.8667893 9.04629 0.5993674 -6.5000024 -19.360071 -14.246502 -14.139056 9.8309965 12.583889 -12.598924 4.76042 -4.1719494 13.4617 0.8884596 6.3826895 -1.6535381 17.209309 -7.8134856 2.979241 -8.045656 6.1189647 1.96453 9.531571 4.4881086	Bromosulfophthalein is an organosulfonic acid that consists of phthalide bearing four bromo substituents at positions 4, 5, 6 and 7 as well as two 4-hydroxy-3-sulfophenyl groups both located at position 1. It has a role as a dye. It is a member of 2-benzofurans, an organobromine compound, an organosulfonic acid and a member of phenols. It derives from a 2-benzofuran-1(3H)-one. It is a conjugate acid of a bromosulfophthalein(2-).
72193807	11.572353 25.043264 8.551851 -13.52004 5.837015 -27.965168 -9.193046 18.307888 -3.768821 19.924458 27.983856 -19.472193 2.7869158 6.5298033 6.451421 -14.186622 8.891607 6.2532425 -40.11202 12.463999 -21.840149 -19.991331 -17.164978 -26.637564 -20.497555 14.2319355 6.079427 27.838337 -13.366793 -20.690529 -1.3389941 -8.702215 -0.9683049 18.996073 30.110321 15.585214 2.4708657 29.999786 -1.0555542 12.1672735 -12.01697 -11.272062 -5.2865057 -9.497386 -25.757082 4.249319 7.3854833 1.357645 -7.0959578 11.624856 30.550913 4.649603 21.101725 16.462328 21.30157 -12.358278 1.876124 -2.0849366 -7.885248 -15.368034 5.5923424 -21.697575 7.3657055 24.986961 1.5225756 0.4249803 8.641417 0.99584466 10.325574 -7.218508 4.399641 4.587073 -23.155544 10.031 -3.2673929 5.4649763 -21.18448 14.983758 10.370531 8.031239 -13.205103 -10.991329 1.0046064 17.942036 5.0808306 -3.0677912 11.455767 8.9481325 26.259485 -17.01102 -1.6026562 4.260846 15.099144 0.41434655 -9.970895 -1.1233109 14.899728 -1.6300554 8.410941 8.888597 14.077577 10.7677 -15.916296 -2.6667361 -12.32395 2.7810695 0.9320033 -1.9133047 13.487212 29.63453 -22.918346 -1.7094389 -23.381952 -6.3863754 14.50853 2.5516794 -9.3699255 7.2131276 20.380398 22.556274 33.937107 -2.1208258 -22.271095 -0.63364094 20.17864 -42.27239 36.815075 29.0582 -5.650919 30.850567 23.718552 -9.330938 -21.25444 21.348846 32.18589 -2.4380057 12.181483 0.07491298 38.001842 18.609535 -4.302637 -5.5643954 6.441082 21.180038 35.29121 -37.8846 -8.480116 36.32732 -29.606531 1.9097363 14.41528 0.18523592 -31.030142 3.292049 -9.084309 7.4779706 18.389467 28.723505 37.019203 -13.344449 -24.563578 8.50766 -21.987955 -16.79973 19.105316 -10.574817 27.982243 22.616375 -22.267578 5.9393535 8.0784 19.613451 10.248083 -3.68309 0.9844752 -4.7562923 35.722023 12.790791 -8.032051 -13.464247 2.859673 2.268968 -11.668916 -3.2304473 19.449036 3.7234695 -7.287362 -4.2191057 8.1375 7.729425 16.035398 24.599514 2.2005434 -4.506086 -5.9867754 9.345074 8.046329 2.183551 3.349519 0.81545013 -12.266893 -9.629589 13.769633 17.108076 6.2430577 -2.9894304 3.6488698 -6.5044465 15.1557 11.056777 -2.7026758 4.560642 8.02809 -7.396105 2.7281299 6.584014 -4.9758186 -0.2230085 19.954386 -4.8282747 -6.5912457 3.3076398 -15.755419 11.047948 -34.163834 -4.707534 -11.676839 -2.0395641 -4.952042 4.064368 3.0395114 14.65215 -8.232665 -12.486648 4.2099876 2.1336756 29.5219 -7.5266805 -9.807245 -9.017592 5.498873 -2.0153346 0.60112894 -9.402283 12.776473 3.902203 2.2322702 -5.950214 -7.8104315 12.005966 22.786285 8.553174 4.387281 1.5315117 1.1977491 2.5529065 14.707244 -22.91638 -13.822858 -10.896768 3.6166255 -14.130217 -5.7647076 -8.037367 10.600015 -2.1990902 10.913606 -1.6324259 18.526426 -9.403296 -6.268838 3.7575848 14.942131 2.8653529 19.284986 18.345467 -2.7317152 -12.721142 8.762725 -1.8380802 -4.9130945 -1.5462987 -13.000573 0.8054102 20.941345 -0.034838766 2.1031418 -12.558584 14.75392 2.8090572 22.685854 2.9364133 19.091534 -6.722826 9.354324 -18.652954 1.7184383 9.89086 7.23037 10.645482	(11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA.
442618	-3.1795259 7.177032 -0.44534045 -2.9278116 -0.79014164 -20.252377 -4.5038114 2.1401844 9.212227 4.2913947 6.2469645 -12.372578 -6.525002 18.58462 10.603658 1.1251013 11.816244 -4.8472066 -29.211447 11.806135 -7.5007668 -16.503378 -5.4507027 -8.733919 -3.8965862 1.6816357 0.8649404 13.824472 -0.7622754 -4.053705 2.3483336 -2.3523753 9.049377 11.043843 13.683893 2.7833977 -1.8453966 6.650779 1.9572301 -3.634058 -10.1915245 1.9625516 -2.776592 -6.584079 1.2823248 -2.0833004 9.49228 -0.94206154 1.7460653 22.875134 10.513781 -2.586677 9.642198 4.2257967 7.4886365 4.3457484 -11.453705 2.1904368 -5.6011505 -3.3751664 -0.38922602 -9.477081 -1.4423869 5.37656 -3.1086254 -3.3322036 5.1912694 8.048425 -2.6342251 -1.2922413 4.578704 -0.27613544 -5.2458205 3.2537882 -1.3164904 -9.532268 -16.816399 20.55777 9.267388 7.502298 -4.3358636 -11.126763 -2.72461 0.6265895 3.1197007 -2.608879 5.349708 -2.333948 15.551645 -7.436701 -0.54804856 -8.858507 -1.6758462 -0.12630498 0.6748413 -0.23932593 6.891944 3.625054 -5.130753 -3.33454 6.5845804 -9.566997 -17.713713 -2.4491568 15.435287 4.28204 -1.2620596 -0.26036522 4.27296 -2.2377515 -10.705315 3.0115607 2.8507228 -1.5662793 19.457575 -12.274773 -3.6881113 -0.13909915 11.57244 13.058439 11.147442 2.3941805 -14.213804 -6.9115725 11.519349 -18.023243 13.668875 11.403831 -16.154785 7.3636794 0.6380075 5.4958625 -15.792269 8.12742 26.150887 9.407575 2.9459376 -6.6624174 13.243916 17.750319 -7.13539 -3.0635068 1.5041499 8.829707 23.530474 -9.086527 -6.6565948 10.667744 -16.281946 0.72367126 15.250863 -0.8364707 -22.687782 5.2355742 -5.381709 6.728245 19.75242 7.106164 9.267858 -12.205079 -14.668904 2.319186 -5.137418 -5.294726 12.359627 -5.952999 31.033865 9.642959 -8.027166 -7.4547577 3.3730948 10.614661 12.591322 -5.4583607 -0.5329901 0.82918155 11.036362 7.6152267 -5.412524 6.469592 -3.6772559 -2.6952496 -17.733519 -3.9753623 4.323833 -5.822445 -0.38288683 -3.1584492 2.225229 0.9588114 9.2698 3.330081 1.6462997 5.4484663 -8.914937 5.8050065 4.767953 -1.7662779 -1.1182113 -1.3084949 3.8375883 -9.14288 5.8641653 11.758317 2.3067718 -2.10928 -2.257433 -2.6591904 5.616712 7.03142 -0.07472303 5.807901 -5.6904707 -2.7315383 -0.62684226 7.024185 -0.5314754 6.5935383 0.98842436 -9.720638 1.2845579 -12.453509 -5.4035463 4.8254147 -7.514097 -9.813351 1.5541872 -3.277984 5.009225 -5.566959 7.986445 9.014347 5.2693686 3.0876594 -7.457925 -0.44893327 4.3270617 2.021839 -7.851926 -7.9153757 -2.7412915 -11.46518 -9.684874 0.37462515 10.260599 0.768357 3.5346801 -4.085571 -3.4632587 -0.36732298 4.1532054 9.429021 -0.5529556 6.739997 1.1472224 4.9592786 4.1107154 -18.343754 -3.2799501 -3.055655 -5.4097924 -8.5836115 -2.8542712 5.562973 -8.246058 -1.8005185 4.2840357 3.3633664 6.963574 7.061466 5.854198 -2.935452 -1.0756311 11.871712 20.04072 8.510385 6.3848615 1.4191872 6.46351 2.75296 -9.9035635 -9.222605 -4.55242 6.466243 12.386905 -13.030573 -2.972517 -4.859794 15.621545 5.6764345 0.8601122 -4.2680397 20.451914 -2.5203888 4.6909723 -15.259731 3.5104828 -6.956283 7.878703 6.137169	Neocarlinoside is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a beta-D-glucopyranosyl and a beta-L-arabinopyranosyl residue via C-glycosidic linkages at positions 6 and 8 respectively It has a role as a plant metabolite. It is a flavone C-glycoside and a tetrahydroxyflavone. It derives from a flavone.
72204813	6.337846 10.285619 1.3009918 -5.0650926 -2.4849641 -7.6900487 -7.5436344 1.5087523 -10.756285 9.531191 14.214257 -5.9489822 5.5036173 4.9240994 3.9851341 -5.8695655 8.601766 5.6521187 -16.11201 5.6766243 -0.38778016 -4.442106 -2.3381276 -7.802653 -8.052341 4.622548 4.909311 12.927235 -3.6194592 -7.793315 -0.36435506 -4.494209 -4.2660875 5.636178 17.947132 7.1399584 0.8307268 6.7467537 1.7192763 2.8680034 1.8992354 -5.803154 -0.7627951 -0.10837862 -7.2759748 4.3556247 -0.45837212 1.7342571 -2.7457292 2.977222 8.517689 5.777584 6.523196 5.658779 1.2948443 -4.6270776 -4.31172 1.5815836 1.7892796 -5.248251 1.7750924 -7.649787 -2.4700215 11.235849 1.7188207 0.5930185 3.9536414 0.86886394 6.2169743 -13.052382 7.06988 -1.7909597 -5.6355796 0.325058 -0.25870404 2.1859548 -6.4116917 10.066882 3.3103127 3.6395812 -3.7375293 1.7088354 2.500256 12.516683 2.454039 -1.2673962 -3.9320564 -2.815374 10.009048 -8.099721 3.848803 3.507059 9.080874 -2.408862 -3.76918 -0.3651719 -1.8100787 0.62680453 0.030428916 1.6679263 4.6070323 -0.98536944 -6.7987375 -0.9698036 -4.870639 7.877813 -1.7134128 1.117437 4.4944654 5.951388 -4.741571 0.288738 -11.187127 -7.1294346 -0.51109284 0.8368349 -9.388217 9.195126 6.947859 9.823497 13.734595 -0.8933841 6.0934 1.8655502 11.278757 -21.066847 11.511776 12.3048525 -7.004915 10.955504 8.74669 -5.852968 -5.8466787 4.5868926 10.425557 -5.144118 3.8433728 0.30898228 12.041299 7.042445 -0.9899277 -0.072563805 4.8265867 5.572223 9.700819 -14.271937 -4.9703007 10.425257 -8.666359 -3.316601 -2.2206807 -2.571244 -11.060336 3.2357342 0.21312106 -1.1646179 -0.80263275 9.022262 15.160887 -3.901793 -13.039689 7.7760816 0.08583851 -4.5523806 10.176765 0.55809593 4.968705 13.073449 -3.9117987 3.9708927 -1.3108872 9.30352 0.12361701 4.510397 -1.9606553 3.9117153 12.490756 2.969593 -4.255831 -1.2303494 0.87601024 3.0227828 -7.8538356 -1.5823426 6.431167 2.307688 -5.4605684 -3.7731614 2.8955696 5.10769 3.061347 10.275629 2.6398444 -2.4755278 5.1157975 8.030542 9.1622305 2.3001544 7.464881 4.09443 3.243945 2.8510954 1.1142657 0.100676104 3.5953877 -5.2602715 1.3075758 -8.183011 3.6165667 -3.96088 -1.8189386 4.071979 8.075692 -9.860681 5.9524183 -4.056468 3.693901 -8.414206 5.2816677 -4.5522985 -3.2079966 10.071557 -6.3130655 4.101599 -14.037776 4.661383 -10.371043 -1.6471264 -3.3871264 5.5620546 5.8784027 1.652439 2.1370876 -4.0931273 2.4333062 -1.2053959 7.822689 -4.911633 -9.53051 -11.393124 -4.735297 -2.2275214 0.0812816 -3.9529731 -0.9743422 6.3722095 -3.5954409 -0.1273424 -4.836313 10.578801 9.639603 2.8105009 -1.2633961 2.1604517 5.370977 -5.039804 10.8746605 -1.9166213 -11.669009 -6.80496 4.0876613 -6.462888 -4.880161 -4.327774 0.4936105 2.7068732 11.231753 -2.9642465 9.382737 -1.5577683 -6.027264 -2.1035655 0.7918768 1.26507 -1.5297185 13.598226 -0.16165261 3.7522812 7.437202 -4.729815 -8.882219 8.740234 -3.4607325 3.6685693 6.4762473 6.9182053 -0.14940222 -4.1381345 9.001301 8.766171 4.19555 0.8448898 4.8957825 -0.31572348 3.2591145 -0.68004954 1.2966398 2.132122 2.3435717 2.4399278	(13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid is an epoxy fatty acid consisting of (4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid having an epoxy group at the 13,14-position. An intermediate lipid in specialized proresolving mediators It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It is a conjugate acid of a (13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate.
7388	-3.1498363 2.0686498 -2.518688 -0.45113623 1.8078177 -8.946931 -3.7132194 1.8283073 -1.2022042 2.2678044 5.3984313 -5.1284523 -2.1940212 4.037293 5.1033 -3.0577807 -0.67196196 -0.48986596 -7.7153273 3.6183906 -6.2826014 -1.8939002 0.85291946 -3.1542745 1.0474031 -1.7736846 -0.6689108 2.842662 -5.1092186 -1.9688023 -3.4152424 0.027124196 0.29792318 5.3598986 -1.2299478 4.705241 -0.29347908 3.3488774 -0.4419937 -1.5693921 -1.4915438 0.5048138 2.9808428 1.227652 -4.0782638 -0.50375736 6.3300557 -3.1180618 -2.6375487 6.0062966 2.6115184 3.2523732 4.318367 2.9695601 -2.0007348 3.7556381 -5.697193 0.5068219 -3.536 -2.1068184 2.5322747 0.047780223 0.03548671 -0.7554958 -4.9104624 1.4466591 0.8023559 1.3102448 0.18066448 2.3687813 3.2010915 -0.9577259 0.41464466 0.48053616 -2.040684 -3.204189 -4.7764983 6.2271614 6.742938 6.58256 3.687098 -3.3662405 -0.24651653 2.000534 -1.196107 -1.2221644 -2.989489 1.174163 4.67646 -0.50479984 0.19463065 -4.4172244 -3.5400903 1.7271438 0.9037813 1.3832246 5.374761 -2.776341 -4.1500845 2.5041392 -5.8033466 -0.31401685 -6.0224123 1.1973053 2.705159 -0.0664421 -2.7688715 -2.8417032 2.3937922 1.1002105 -8.976283 -0.90281165 0.72769344 -3.834133 2.8484979 -0.43191478 2.997925 2.4415157 -1.9363925 8.103194 3.1718197 -0.4134531 -4.65479 -5.990817 5.448474 -1.0663033 4.897379 -0.0032992885 -0.1516669 2.0300903 2.8328583 -1.2570314 -2.1477394 2.6882956 2.8259928 0.8719417 2.982548 -5.054181 1.1396569 2.986161 -3.9400742 -0.95380974 0.36524805 -0.16571303 8.9008875 -1.0737088 -4.3978314 2.882121 -2.085798 -0.45785922 7.4845304 -6.418501 -1.2731626 -1.7774944 -1.550649 0.6832411 2.8354125 -1.6192288 1.0134604 -1.6905056 0.5665145 -0.55913013 -5.386047 2.578949 2.9572427 -2.0314684 6.009801 0.5196023 -3.770871 -3.2986453 3.6470428 0.3655668 4.8741994 -1.006838 1.0173852 0.88646173 6.0193768 3.610549 -2.75728 0.1547454 1.9912344 4.5588136 -3.6374109 0.121377386 2.2485173 2.8418646 -2.25062 2.2989542 0.6198468 -0.11666469 5.4384255 2.1828961 3.0030744 1.523971 -2.5249205 -3.3027997 4.4663286 0.35308412 -1.7754033 -2.0296407 -1.4513938 -9.691775 4.457046 4.181095 1.493944 3.1858523 -0.2853737 -0.30346698 4.2679615 5.5382123 -3.1605756 4.586212 -0.6270745 2.4886525 3.7430933 0.90482706 -0.15511408 -0.28869936 -3.1508384 -2.968839 -2.0993574 -4.5000353 -5.426974 0.19696026 -1.6512845 -3.3196828 3.5606472 1.6010932 3.5496924 -0.48161736 1.0206391 8.276899 1.1486725 0.47807318 -1.5256944 0.34142983 0.8270247 0.8958304 -2.7189186 -1.3218813 0.010454722 -3.0135908 -2.3679295 1.1737721 -2.85833 -0.80645275 5.729788 -3.1311753 -3.269124 -0.12923947 -0.24704877 5.3701367 3.2834868 0.039648786 -5.0379963 -0.91575813 1.806513 -1.9357917 0.23704085 -3.0182145 0.95822847 -2.8266659 0.21236666 3.4993575 -3.2898946 -3.427206 -0.26726472 2.5702605 -0.6933464 4.8407574 1.5633459 -2.2597396 0.050531715 7.7615027 8.00717 -2.085798 1.6112795 0.74770844 3.3455653 -2.478751 -6.039365 -4.1008043 -1.9790006 6.3686657 7.448095 -5.020682 5.548174 -1.2453704 6.621383 0.8488357 5.216841 -3.1238616 5.74291 -2.2063785 -0.23742229 -2.2070599 0.053005725 0.78663695 4.4016886 2.4046953	Benzene-1,3-disulfonic acid is a member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 3 respectively. It has a role as a metabolite.
72204238	-1.8027103 6.9908423 -2.1913278 -2.5825217 -1.0678256 -7.4314594 -5.9802613 3.0999706 -4.15596 2.8186424 5.3228645 -4.686656 2.1799355 6.0882916 3.7767396 -3.877178 3.8500037 1.851084 -9.439066 3.5928786 -3.034922 -3.6560166 -2.1640513 -4.894239 -0.7852659 -2.1650534 -0.8630662 6.512537 -0.92503643 -6.077282 -1.8200598 -3.7086856 2.8302317 2.5036316 1.0758708 4.861969 4.320777 2.1499586 0.9998168 -0.04533157 -3.609131 2.7277694 5.797673 -5.2630134 -4.2950454 -3.9441707 5.6284604 -2.2227168 -1.8993353 1.1089236 8.0818 0.8283957 2.7780023 3.744205 -3.2284014 0.2838825 -3.9943287 -4.3700256 -2.699007 0.33182248 0.82184243 -0.29159558 -1.9292734 3.889538 -1.0669547 4.0750484 0.39501595 0.38941422 -0.21410729 1.4227481 -0.4127942 2.7034574 -3.5188665 0.827839 -0.94975007 -1.6768293 -4.0556192 8.289663 4.1405973 7.746188 2.202317 -3.4012551 3.4042063 2.2424967 -2.1941364 -3.3191936 1.9846803 -4.2210455 6.993299 -1.553519 0.18584706 -6.0577445 0.0441197 0.26311865 -0.8211001 1.4236134 0.5429177 -0.020549364 -8.049398 -1.3862543 -1.7853951 -4.117282 -5.594809 -3.3548155 3.7067068 2.9793093 1.2799177 -5.1035285 2.2134519 1.1049362 -1.9556414 -4.133399 -4.461661 -3.525084 5.8660145 -2.436749 3.1573665 0.41612953 1.9843543 5.900986 0.6406911 -0.7335358 -5.5585027 -1.8616337 8.824724 -8.699891 4.388614 5.849583 0.9144143 1.687459 4.657847 0.133979 -8.32406 2.1123605 8.510914 4.210226 -2.3896604 -5.4942203 2.7167404 5.320849 -1.0112138 1.244579 0.4950604 4.7282295 11.05843 -7.320714 -2.8421395 1.9081465 -5.581461 0.14583372 8.552509 -6.105808 -13.193909 2.667779 -1.0013825 0.09207903 3.4189253 -0.17222863 1.488474 -7.8144984 -1.317264 0.4074854 -2.822621 -3.1530948 4.07568 -1.126078 12.902041 4.809019 -4.330417 -4.5458946 -0.9470265 0.51170695 7.212314 -1.0872487 2.6219223 -4.0625143 5.866652 -0.8699314 -6.59325 0.86527514 6.1768064 -1.276963 -8.2899065 -2.262837 3.0960011 1.6357557 -9.5538645 3.9212804 -1.0415244 -0.6643782 8.283132 -0.6211729 0.09282559 -2.957281 -3.6754012 -1.6253868 6.873823 0.39389703 0.57417613 -0.5440261 -0.788024 -8.716439 1.002975 4.6335425 0.77719235 -0.026670143 2.6859062 -5.187968 6.781516 2.5587754 -0.037984848 7.622572 2.8148887 -1.7024497 6.2018867 -0.011574499 -3.6428847 1.7528532 1.0404994 -1.4930797 3.3095918 -8.2190895 -6.415394 -1.8636574 -8.123848 0.17223683 5.712329 -1.3766853 1.0507891 -2.129696 3.310727 9.638655 4.2123957 -1.5161023 -1.9854059 -1.236142 -2.7191513 0.24877897 -1.5433844 -3.2548802 -0.51934654 -5.6114125 -5.979738 0.7875427 -0.86400455 -4.271291 2.4910607 -0.85151243 -6.7544127 1.2602503 4.12476 7.4615636 2.4338894 -0.7545344 -3.0919383 0.89496374 5.469921 -3.9868305 -0.94785655 -6.857788 -1.892098 -4.3132 -5.831661 2.216043 -6.565606 -2.448488 -0.44925553 0.6521343 1.9297335 3.4608707 1.6439105 -2.0974896 1.5008124 10.080042 8.750142 -2.469446 3.125661 7.8363485 -0.6599826 -1.8584836 -9.531064 -6.8522034 -5.1433425 8.075208 4.4280987 -2.0853126 2.2963905 -0.3951038 6.1327043 0.5215412 3.1180341 1.1184914 7.539542 -1.5868242 2.7193103 -5.203717 3.5300388 -0.98323923 1.5075421 5.6680784	Phenguignardic acid is a member of the class of dioxolanes that is 1,3-dioxolane substituted by a carboxy, benzyl and benzylidene groups at positions 2, 2 and 4, respectively. It is a phytotoxic metabolite of the grape black rot fungus Guignardia bidwellii. It has a role as a fungal metabolite. It is a monocarboxylic acid, a dioxolane and a member of benzenes. It is a conjugate acid of a phenguignardate.
53355243	0.98038113 5.6225567 -6.4122195 0.6453441 -5.783883 -9.171648 -8.463875 -2.8440926 6.0069838 9.983039 5.733576 -6.221005 -3.7550282 16.531214 3.7250915 1.3948692 12.524581 -2.1425328 -16.041668 7.8538184 -8.357825 -14.356877 -12.558784 1.3232464 -8.860948 2.2811112 -1.5454683 15.935817 1.1601305 -7.404633 3.0031962 -1.8371122 -0.05080515 6.677346 13.266052 -1.477107 -1.6946138 6.1900835 -6.73008 -2.3591013 -6.4743814 6.323224 10.442178 -4.6718607 0.75952774 -10.477554 4.6837373 -4.4207125 -2.677482 8.771577 10.527168 -5.9861174 8.480163 -1.3427942 3.7308562 7.346136 -2.41864 5.6265144 -3.0948286 2.1083949 8.058969 -5.437202 -6.423214 10.211782 -4.443718 -1.6003704 6.324973 10.550119 3.66412 -3.665339 -7.0618677 1.5168487 -7.1346626 -0.24787313 7.47749 -8.043913 -4.9396596 12.419654 5.207363 7.937302 -4.482231 -2.3506978 1.2885693 7.579225 2.9999175 -9.804684 6.6796875 -5.84221 14.662207 -6.907041 2.8030393 -0.97534555 -3.6718087 1.7678196 -7.0624127 5.735679 0.08516381 2.4174747 -2.7192688 -4.5265837 0.676231 -11.860372 -12.298077 1.0520303 10.05489 5.4964423 -4.274258 -10.959161 -7.3106337 7.413028 -10.273573 1.0810293 4.832497 -1.4469485 12.58072 -6.704625 -0.5925969 -0.8646568 8.685115 6.062748 3.033556 2.4327555 -6.8136916 -5.4456897 12.052795 -15.62551 15.532087 4.95614 -6.761292 12.807705 5.6222034 3.8272643 -12.036566 4.662458 16.019981 4.7062354 8.086266 4.218035 7.2174964 12.081586 -4.762774 0.119918354 -0.73377824 5.3624825 2.7257545 -2.770596 -5.509363 6.185107 -7.6815476 -1.9041859 -0.5926787 -3.5232458 -11.6897545 3.2711368 2.744371 -4.8169456 11.074628 2.5536132 5.0896616 -7.04347 -7.7127576 3.266264 -8.207566 -3.733155 -6.4788556 -3.45931 14.317794 5.052723 -10.733981 -5.4979076 0.69418 6.787424 4.979491 2.6026773 -4.846574 -5.774762 1.0125412 9.54623 -2.2974932 6.519649 -4.3762903 7.4180937 -12.620614 -4.2818465 4.9164486 -3.0649807 -3.7308605 3.9756942 4.8604155 1.4429529 8.075109 5.9729753 5.9643683 -2.5208886 2.0980115 -0.08848567 9.038146 0.16120237 2.1801696 4.958983 2.9200346 -5.07993 5.201205 11.762988 6.066153 7.1224537 2.4961255 -3.4681597 1.9423614 5.7643847 -0.35111064 -0.92430925 -2.0136812 -7.8339887 1.1525211 5.2201123 1.5759091 -3.101824 -3.9367743 -1.528255 5.16918 -13.129098 -4.053232 0.83181274 -0.3404589 -9.213911 -2.572753 -0.89208657 1.8343458 2.2910078 2.4728456 2.030845 8.445921 -1.8077842 0.06361173 2.6439583 2.8685036 0.65233016 -2.277096 -9.766163 -7.329156 -6.9476347 -8.899644 3.5257406 -3.5816185 -4.1402364 2.9093752 4.3711257 -3.2601109 -10.476253 7.7730503 4.1283097 -3.8586738 6.3467455 -0.070345536 8.458814 8.324494 -5.594833 0.5476658 2.18938 -9.375357 1.6207436 -6.4471703 0.8486124 -9.630314 -5.1934237 0.7193623 -4.6952195 6.1055307 1.8696623 0.4710726 -4.1683326 -4.336895 6.951129 11.231749 -2.9295447 -0.07010184 -0.119774535 -2.988838 -6.13189 -14.74208 -5.922688 -1.0143842 9.009868 2.7300994 -9.101457 -13.671251 -1.5131274 11.537615 3.8360937 -1.1565416 -4.087834 16.021059 -0.39166185 -2.7350457 -12.603284 5.0693073 -7.311612 -1.8392808 8.451243	Paraminabeolide F is a withanolide that is 18,22:23,26-diepoxyergosta-1,4-diene substituted by oxo groups at positions 3, 18 and 26. It has been isolated from a Formosan soft coral Paraminabea acronocephala. It has a role as a coral metabolite. It is a gamma-lactone, an enone, an ergostanoid and a withanolide.
123979	0.94886625 2.328085 -1.1822282 -3.2863262 -1.2401026 -2.0443602 -2.1423597 4.228108 -0.4229195 0.724881 1.8738034 -5.9154143 1.5432384 5.2235546 1.1844583 -4.0194697 4.184498 -0.05848177 -6.9703255 2.831096 -2.356758 -5.2526665 -0.6572025 -6.416574 -0.73183537 0.7865094 1.0387312 4.8612742 -4.1378856 -4.828534 -0.7380599 -1.4804035 1.7246661 5.590053 2.5263135 5.5221176 0.1622131 5.0165186 0.79705167 3.1188254 -1.8033077 -0.4051107 0.20771977 -4.5891232 -2.8963685 0.8086437 2.602179 -0.6016791 0.6527854 4.129595 3.6560936 0.75111115 1.6633748 5.714056 0.5252352 -0.13510007 -0.2468579 -3.2432883 0.011174075 -1.5019381 0.006087482 -5.503297 0.70541376 4.8070474 -0.5976821 1.6157298 0.89846915 1.873348 1.6296968 0.44483256 3.0913677 -0.34995633 -4.150451 -1.1857878 -2.077676 -2.6231072 -3.704547 4.7095704 3.987061 4.386274 -1.7930919 -3.5971951 0.73068786 3.2247753 1.6381185 -0.9309136 -1.2770536 1.1506971 4.425992 -2.1932158 -1.692812 1.9159853 1.8927552 0.2816466 0.34374875 1.1030831 1.9040396 -0.09679364 -0.21376064 0.9921922 1.1378816 -3.4081395 -3.9920988 -1.86301 -2.2891579 1.9336588 0.65825385 -1.32988 0.9172901 0.68644094 -1.5624365 1.1044006 -4.603418 -1.896533 0.88986254 -1.7632471 1.7854855 1.8907607 1.871222 5.8829813 4.25822 0.9372731 -2.5800574 -2.580985 2.5206282 -5.5457683 5.299641 2.7571704 -1.4176273 2.4517314 5.0874357 0.2798048 -5.6972384 2.5426826 6.8261333 1.6040286 -0.34803826 1.0423497 9.128752 5.4618216 -3.2083838 -0.6787263 -3.057379 2.9291544 5.613085 -7.840914 -2.6782217 3.4531343 -4.2938027 1.7529936 1.7345731 -1.3810276 -8.249462 1.6693059 -1.5658779 -0.005521111 5.0597024 4.3981156 5.0253835 -3.6932204 -6.1445155 1.4631598 -1.2776718 -3.9971523 4.6068063 -2.4764621 5.526623 4.982636 -3.0769944 1.4962379 2.0618193 4.368045 2.87174 0.9033245 -2.116773 0.19437698 7.270118 3.9374952 -3.1540456 -2.6699798 3.7210078 -2.354177 -5.356424 0.14705828 3.130865 0.6591329 -4.1516576 2.0768304 1.7571787 2.7000928 4.540543 4.607963 -0.14122526 -0.28709304 -1.9684273 -1.1340923 1.2537308 0.50555056 1.9209795 -1.2370101 -4.1142573 -1.5396506 0.17198822 4.311421 -3.8843665 -1.0986773 1.5795352 -1.0724821 3.1153553 2.423391 -1.4948843 3.0194676 2.4694047 -2.0873766 3.4037235 -0.89772785 -2.6114254 -0.14593181 3.2997847 -1.347549 -1.9080046 0.84361017 -5.9178724 3.2489896 -7.019932 0.28490552 1.6484755 0.64493513 -0.27629942 -2.2541928 2.291294 4.2795463 -0.85139537 -4.04451 0.33102694 0.26133174 3.4464808 0.60614234 -1.4563507 -0.1716725 0.78759253 -1.5421559 -2.2828498 0.046028256 1.8100231 -2.603842 3.7025418 0.51004225 -2.906645 0.15529111 3.592893 1.4426335 0.5516455 -0.22832385 -1.150635 -1.6072068 5.196118 -3.2092986 -0.7641467 -5.6364098 1.4093747 -4.137365 -2.2236326 0.8542283 -1.7403738 2.2135332 1.5087892 -1.5476449 2.0492833 0.7867578 -0.0066534877 -0.39478138 4.1745367 4.8857064 2.9495292 -0.20754561 -0.6257255 1.3408095 -0.008050859 -1.5573876 -5.1543303 -0.37610674 -0.6964992 1.369387 3.9092374 -1.0442662 1.8668917 -0.61468965 4.1347246 0.11373 4.5549593 0.09299697 4.34511 -2.6127954 0.6930008 -5.1417317 1.2659292 -0.6322085 2.0514522 3.9510965	2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid is a furoic acid that is furan-3-carboxylic acid substituted by a methyl group at position 4, a propyl group at position 5 and a 2-carboxyethyl group at position 2. It is a potent uremic toxin that has been found to accumulate in human serum of patients with chronic kidney diseases. It has a role as a uremic toxin and a human metabolite. It is a furoic acid and a dicarboxylic acid. It is a conjugate acid of a 3-carboxy-4-methyl-5-propyl-2-furanpropanoate.
131708326	8.983708 7.8760514 0.98203665 -10.713465 -4.1353326 -4.775459 -9.378381 5.001636 -8.941725 9.458037 17.329346 -11.164622 7.843237 6.1588197 2.7184405 -8.186202 8.053006 3.6266708 -14.493608 1.0872687 -3.148522 -8.004911 -3.0608277 -13.316791 -8.112172 4.749688 5.5278764 20.261847 -6.7413974 -11.001544 0.16012825 -1.8188024 -2.4606571 6.779776 15.463937 6.5579014 -0.011772543 9.637804 -0.48417342 5.2702913 -0.71068037 -4.7452636 5.1235747 -7.226507 -7.0130134 2.323548 -1.2667123 -0.3420674 -1.1795939 3.3016777 11.7414 0.71714944 3.6038578 6.919723 2.96927 -2.3832202 -1.4654856 0.96698 0.44655886 -3.157588 2.9943025 -8.279669 -2.3528666 15.617649 1.715066 2.9105287 1.2695117 1.0015963 7.0000772 -6.8147683 4.248828 -1.370897 -12.442498 1.7918384 -3.0285368 -2.017145 -6.973287 12.019412 6.6227493 4.8977294 -8.544547 -2.1372902 -0.7384178 12.28338 2.5025377 -1.7453127 -2.1780078 -3.0942607 16.736082 -7.9490523 2.7038991 4.026392 7.3294783 2.378917 -0.29478198 2.3196507 2.6854863 -0.31687972 0.73228276 5.201386 7.3308625 -5.4719076 -8.050674 -1.1414542 -7.258819 8.159015 -1.1928295 -4.1281705 3.5084603 9.417079 -5.8289943 7.288197 -12.616295 -7.467749 2.5195072 -4.7960663 -4.0142713 5.955535 7.558573 15.340887 12.432519 1.7292151 2.3952496 -1.0237257 8.061409 -20.885628 11.866126 9.955545 0.3699426 10.94881 9.006452 -5.9600997 -12.3873825 6.129833 10.6833725 -0.90031743 3.2529914 2.4095325 19.628204 8.9649725 -6.645476 1.4196808 -0.67413443 7.1155562 10.183744 -24.42096 -9.670792 11.781423 -8.875695 -1.3953451 -4.202718 -0.93769294 -12.647868 6.026285 1.5939136 -2.3360653 2.9803 13.2593 17.877708 -6.4212556 -12.441812 6.6808147 -5.431005 -9.409346 5.005195 2.285657 6.381328 14.584955 -7.329572 3.966786 3.773773 14.651089 -2.7632694 5.189146 -6.237224 -0.9891267 12.025718 8.234411 -10.236145 -8.141366 2.559879 0.6418908 -11.06164 -0.42234454 6.251184 2.299924 -9.026831 3.0384758 0.12248531 6.0679345 5.4192266 14.949144 3.2594974 -4.320724 4.756934 3.4067888 8.736467 0.2823605 7.264064 5.321088 -0.6714793 1.0000772 3.746112 6.9077864 -0.7905613 -5.3445663 4.590697 -4.347022 4.0696836 0.24457188 -4.7524185 2.3665845 6.861043 -9.321285 5.5287175 -2.9318447 -2.2833526 -5.9463763 7.5200405 0.38832992 1.2965153 7.5556526 -10.630608 3.8701575 -16.20144 4.028386 -3.1221895 0.8724548 -3.2884684 7.8734636 0.21315138 4.787325 -2.0333083 -9.159727 1.8541151 -0.8444574 6.8138857 -4.2875056 -6.1627936 -7.8270845 -4.079947 -1.3605158 0.037470967 -3.7597926 -1.5804722 5.6526256 1.2684677 1.8560406 -6.2158227 7.3943267 4.823511 1.7956901 -0.20489615 0.3907417 0.9691467 -2.945682 8.716408 -5.9254675 -4.755712 -7.5506787 -1.5941287 -6.918394 -7.2035584 -4.1980104 -1.1446676 3.5850432 4.9231863 -2.6826894 8.548088 -2.8943439 -5.431236 -5.790562 2.7508624 7.965169 -2.4162974 8.282013 -3.6078131 2.3949604 6.350615 -4.92706 -14.306013 5.267338 -5.702947 -1.1897315 6.4725957 3.2483845 -1.1753976 -0.54469943 9.584776 10.149188 9.048815 4.5770025 7.4046745 3.1551137 -0.003322497 -10.133248 4.034773 1.4795169 3.6398606 7.0636888	13-cis-retinyl tetradecanoate is a retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 13-cis-retinol. It is a tetradecanoate ester and a retinyl ester. It derives from a 13-cis-retinol.
72159	8.394139 9.062374 -4.850383 -3.5142262 0.3092823 -0.898698 -8.0940275 0.8504613 -7.283383 5.5354047 3.5896943 -2.8413868 1.0799764 9.073045 1.3190777 0.12313452 5.1066933 2.1055496 -0.7726604 5.7984633 -3.257042 0.45692736 -5.219468 -4.304956 -2.9924068 0.7976793 -1.7650265 10.45457 -1.555515 -2.6480508 -0.23494066 2.1995583 0.06621897 3.615239 3.58323 -0.40197325 1.9219389 2.0302641 -2.7345126 -1.5851543 -5.581371 2.6991239 8.296842 1.4698389 -1.7566818 -2.865949 8.878149 -8.8632555 -3.1642861 -3.6075954 5.2327023 -0.9822472 4.1140685 -0.73769325 -1.8463447 2.5699086 -0.790477 -0.34764746 -3.873054 -1.1030304 3.1071067 -4.678979 -0.98785007 8.221532 -0.4516978 3.7447839 -3.382918 -0.17537725 -0.97374874 0.41199803 -1.6939377 5.4189363 -2.7309504 -2.7601726 0.17388888 -4.1922 -5.6046147 7.74571 7.7858763 4.5731277 0.72569776 -2.7523475 0.6486725 4.302572 -0.4994936 -3.198678 3.426636 -3.2214441 14.753724 -2.9784682 -2.7263508 -6.3845034 -3.9449835 4.33854 -4.1786757 4.1326585 -1.3462094 -1.6876534 -3.49606 1.0215766 0.7426648 -10.124933 -6.712398 -1.651924 2.4338226 2.6094623 -5.113547 -7.2420387 -1.3659537 5.6006904 -3.7198436 -1.1954263 -2.4606013 -0.93496096 3.278944 -3.3295188 1.6114491 0.6064787 -0.19875011 6.5826063 2.389428 -3.1323988 -2.1903033 -0.24414665 9.141847 -9.845288 8.920737 2.4389641 1.4308205 7.182266 4.6000886 -0.851588 -9.940066 4.1156554 6.3522005 1.1123481 1.7136558 -1.8552754 -0.9597153 3.694445 -4.7392383 2.8746624 1.5786548 2.513257 3.0936947 -4.5562205 -2.6543837 5.751948 -6.271674 3.4693952 2.7711647 -5.372757 -4.9682317 0.9296372 -0.0022606961 -3.591095 1.0075694 1.3888667 2.277774 -7.269046 -1.3901324 -0.20125912 -10.271634 -3.1879373 -4.771367 -3.9158611 8.558087 3.920236 0.17034762 -3.8209097 -2.5151548 -2.290541 6.6838603 2.70389 0.97960365 -2.563759 -0.020630896 3.20574 -5.8856287 2.4445531 5.8635483 4.1762977 -4.5584736 -4.9784045 5.125489 0.24159345 -5.0219836 2.4100368 -3.3745155 1.0712334 11.692664 1.6747985 4.506477 -3.9492106 -5.370267 -3.8332593 3.7980814 -0.19597149 -1.0062826 2.2430315 5.400128 -8.663755 5.59332 5.0422773 4.6975737 3.456077 1.4221206 -1.266497 4.048287 6.7559657 -0.08527532 3.1928895 1.0110707 1.6356776 4.571055 3.2843776 -1.1268845 -2.9957285 -2.1270778 -0.9872755 6.784775 -6.8357916 -4.0245695 -6.212494 -4.223944 -4.01292 4.2330985 -3.249036 0.6032631 -0.8505461 2.8190968 3.5962372 5.6406 -2.3247325 1.2051022 4.728426 -3.3563306 1.7331764 1.8891351 -2.1324584 -1.335507 -8.221703 -4.752717 1.3831336 -6.325516 -0.18030062 5.151556 3.3682456 -3.3504171 0.74514043 1.508312 7.929855 4.9684396 -2.308855 -3.7253284 3.8747082 6.355626 -2.684036 1.1343483 -6.690996 -4.6770487 0.8748736 -6.0223556 0.9160992 -5.8926945 -3.8779964 -3.1700437 0.43090126 3.5190609 6.7821574 -1.1393061 -0.5910189 3.665647 8.300227 7.390536 -9.577516 -0.9017904 0.92021865 -5.932885 -5.1774917 -9.171943 -6.0781584 -5.8472443 3.4589198 -0.3490374 -4.6754775 2.537389 -3.5037966 1.3156412 -0.5679631 1.9111795 1.0546252 5.384407 0.41443336 1.6359255 -9.156233 0.2997624 1.9605339 -0.9235928 3.787489	Tiquizium bromide is a organic bromide salt of tiquizium. It is an antispasmodic drug used for the treatment of convulsion and hypermobility in gastritis, gastric ulcer, duodenal ulcer, enteritis, irritable bowel syndrome, gallbladder disease, biliary tract disease and urolithiasis. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-ulcer drug. It is an organic bromide salt and a quaternary ammonium salt. It contains a tiquizium.
71627153	58.876156 125.71725 -35.26996 7.3116207 9.67437 -118.14663 -0.24818297 98.17738 107.53452 18.978004 57.59122 -84.696266 -0.40729573 164.23222 9.819155 -22.29514 69.313126 2.7623942 -213.40898 116.81998 -64.60685 -101.46181 -101.4361 -43.885677 -82.620705 -12.3797865 -7.501614 105.06051 -24.056734 -89.402916 -0.38996875 16.001894 42.070915 73.924095 119.21869 28.541906 29.120047 77.326355 -36.47012 -43.222874 -28.875559 63.325665 9.2272215 -61.933887 -75.348526 4.2206025 33.66181 4.0730853 25.490715 23.568111 95.788895 -60.002613 39.17077 64.237625 67.58958 -62.35265 -29.607233 -53.969048 -85.28091 -26.146318 15.419224 -7.3500657 34.80705 87.32066 -60.6273 8.343981 3.9681802 61.774952 48.041027 -17.487928 18.528019 30.957108 -90.900024 32.21672 -3.2116578 -4.510543 -117.235435 92.801216 61.927143 61.600258 -43.445614 -83.09888 42.534073 43.135258 -43.544865 -23.25722 99.45803 29.214758 84.982445 -87.808945 -35.838852 7.7942405 30.395283 19.749708 -53.040455 20.658684 78.133194 -27.599428 15.708496 -20.1892 11.398319 -8.286795 -124.40673 -19.20877 70.052 -5.62312 38.436443 -59.166035 6.2294135 99.551285 -71.59643 -15.172243 -9.25752 -7.3153706 103.23453 -34.311295 4.3352747 -14.12612 82.35169 59.49511 88.93149 -0.6089149 -170.21674 -35.133575 85.307625 -136.07184 157.34624 54.591343 -8.602867 100.25445 67.90256 21.319662 -139.88182 116.362625 191.07516 15.24351 112.164 21.70726 99.69365 151.866 24.154835 -31.29817 -6.7865686 59.389378 177.7049 -41.772617 -34.37542 160.75526 -99.695206 11.306974 96.34455 28.728664 -195.12784 -19.749617 -27.244394 37.221966 133.90883 100.30493 83.27078 -67.02188 -89.56274 -14.057892 -192.57579 -13.080089 26.359343 -88.8349 195.50493 68.759964 -94.316864 -37.15261 50.295254 27.23949 93.19643 -48.116585 2.1147017 -34.41911 122.34411 63.129772 55.362495 70.35945 -16.523354 18.093544 -27.982065 -8.698175 67.77228 -40.09319 -3.9311533 -24.294304 7.4175625 -40.288467 75.66242 37.492863 9.153785 -21.850285 -36.80396 66.06271 -4.722788 -50.01766 -51.32597 18.175982 -24.834507 -68.25464 50.909477 74.342316 73.17134 54.22693 18.51009 -66.85112 45.082157 75.830475 56.452065 23.961401 -38.605164 55.9834 -11.512911 45.863945 11.87707 51.177986 17.981113 -51.52467 -46.784996 -106.86473 -51.434105 19.796638 -71.28166 -93.53149 -40.43774 -42.33404 27.291422 -53.51128 16.509441 64.01714 9.694399 16.125574 -51.110176 -8.001193 82.728226 -0.10990394 -24.843452 -35.862785 21.354132 -77.81824 -57.857925 -13.871502 45.68838 -30.748014 32.110817 -32.95949 -21.883732 -13.602497 49.563046 57.423367 25.515144 -2.3082137 -4.9271393 71.41826 -3.975527 -132.26521 -34.990147 -9.56654 -32.551292 -24.259212 -49.583767 21.673275 -18.008533 -36.49017 21.736702 -9.259457 -1.3274661 -3.9120958 33.53913 34.81439 39.50174 -48.716904 116.30279 36.65834 29.77039 -72.20202 4.1573544 9.146289 10.900023 -81.12619 -57.309433 23.515362 36.886032 -107.029076 -27.70073 -37.58185 58.984055 -13.453793 -15.196849 -63.634293 142.78244 -48.497536 4.371551 -81.01131 -45.403885 11.517308 5.184384 51.097935	(dT)15 is an oligonucleotide comprising fifteen deoxythymidylic acid residues linked 5'->3'. It contains a dTMP 3'-end residue, a dTMP 5'-end residue and a thymidine 5'-monophosphate residue.
71464541	1.4131685 3.4877725 1.5562651 -6.728411 3.467943 -7.72677 -2.3110814 4.0447984 -5.7366858 3.0387735 6.2592998 -9.580246 0.3897155 0.3988813 -1.3701432 -4.2695336 -3.132645 2.6113188 -12.052726 1.6437424 -6.3200808 -7.206452 0.6879059 -9.996524 -3.5705462 6.207542 0.62728095 10.01305 -4.513759 -8.371893 0.042717524 -7.3013983 -3.1035802 4.993739 6.4292135 6.813207 -4.4614344 14.28616 -0.80129874 9.123732 -4.644422 -6.2343082 -2.294525 -1.7659048 -11.485502 0.7817264 0.101522 1.371811 0.052659586 5.538231 7.876162 2.4882617 6.663226 2.2914343 6.7331214 -6.011316 3.9229302 -0.575143 -1.2394177 -4.1099563 -0.24550892 -10.686992 4.067727 10.206963 2.779333 2.4987192 1.7581488 -1.1682606 3.7116969 -3.236555 -0.12656175 1.6542369 -6.6409287 5.835619 -2.4735122 1.6293302 -4.5365567 4.31753 1.5839996 4.9226766 -6.639947 -1.8217506 -1.0628372 6.2354794 3.2606087 -2.9497516 4.2787514 4.220033 10.300602 -2.5475159 -0.7006311 4.479107 4.3288884 -0.5256145 -1.2385225 2.0668037 2.6175857 0.14775486 3.5853033 4.6186204 5.253452 2.5181463 -3.5940826 -2.6384072 -10.009998 2.695684 -1.164767 -1.4408989 2.906272 10.090846 -6.9291797 1.5404743 -10.155343 -1.2354567 3.3707988 3.2713654 -0.17176925 5.054422 5.0729284 6.4294286 10.862484 1.0202084 -5.9342756 -1.1056057 1.7943974 -15.996602 10.180611 13.945442 -0.52277565 5.9471545 10.847478 -5.8163753 -5.759096 4.16217 5.8325763 -0.8837108 2.5547643 1.9006368 15.045318 -0.2235956 -7.530528 0.8805499 -0.46827254 4.852268 12.314797 -13.421969 -1.1327115 8.80106 -6.4057393 1.4759066 3.060031 -0.39657646 -11.358331 2.4603932 -4.291728 4.280729 5.6522274 9.298639 14.18976 -0.9677768 -9.238779 5.1050515 -4.4781322 -8.841971 6.4577746 -2.6264913 6.096581 9.243202 -3.5024276 7.533164 5.080239 10.942885 0.23875141 4.344494 -1.1817553 0.2264239 15.683653 5.826413 -10.65958 -13.746411 3.665813 1.1653601 -6.1889386 -2.3510058 6.9137893 3.362661 -7.7268734 3.6169355 4.924142 8.725191 7.531011 14.906709 -1.549015 -1.6892049 -1.0422834 0.53292376 2.0020986 7.0901446 4.032097 0.70108825 -6.765978 -1.4653147 2.9789035 2.5658453 3.765552 -4.1612415 2.1926808 -0.19376755 3.3889153 3.329469 -3.4490604 -0.8805063 2.6971548 -5.8182554 -1.4061813 0.5539968 -6.181445 -0.92629176 8.438276 -3.1246324 -2.504697 6.8649616 -4.5108023 4.160432 -16.38665 -0.10780159 -5.165154 1.9957649 -5.111326 5.518386 4.5245337 4.4059563 -5.481658 -7.0162916 5.363792 1.0229813 11.15578 -0.7477756 -5.8989706 0.14066069 -0.44948456 -0.034292795 3.5256586 -3.1147668 5.137553 1.3628539 -0.16725618 -0.07253688 -4.3281484 4.2261577 5.6996384 3.6527245 -1.3738911 2.17197 0.006326869 -1.6625028 7.298275 -4.762371 -4.2801914 -3.4864695 4.1649714 -6.7826595 0.5988213 -5.276891 7.3799257 2.734762 1.0966699 -5.8415804 8.051288 -2.785115 -4.750611 -2.6611874 3.871298 5.600746 4.597121 7.5657263 -2.3643527 -4.325248 3.8277597 -6.2524877 -5.3479967 -0.98366493 -2.4861119 -0.20539597 7.486529 3.7978935 4.0605426 -2.5878916 3.973676 0.75781995 10.6137295 4.2352543 6.7670083 -4.411925 2.6411147 -11.869446 0.863972 3.1166961 5.149753 6.0290356	3-hydroxytetradecanoylcarnitine is an O-acylcarnitine having 3-hydroxytetradecanoyl as the acyl substituent. It has a role as a metabolite. It is an ammonium betaine, a carboxylic ester and an O-(hydroxymyristoyl)carnitine. It derives from a carnitine.
91828220	-14.464169 37.220387 20.525305 -3.12875 3.917245 -102.90887 12.346807 -2.8128147 63.021923 22.177534 -2.740448 -24.895164 -51.4628 35.921505 28.41299 -15.20097 28.486921 -45.53079 -125.144104 59.435333 -30.704811 -77.89657 -57.990215 -24.982502 -47.970016 12.047375 12.3801365 32.462215 8.693632 -30.981377 12.840283 -9.519837 14.933318 45.60264 89.68106 -1.3270423 -26.768642 54.12323 11.287533 -0.2509125 -57.56672 21.343845 -11.273014 5.118936 -15.059969 -1.0372515 -5.915945 36.611004 -4.5320406 110.087654 37.350204 -16.98616 52.915844 7.1191406 81.20071 1.5008564 -21.223082 51.210003 -20.807035 -10.590575 22.195873 -37.922535 3.9814363 29.387344 -31.97031 -0.86946166 23.04397 21.561605 -3.0271196 -40.188347 2.6155705 23.587688 -54.36556 24.305418 0.3511992 -34.95532 -90.43425 59.383366 -4.597872 13.906529 -50.55844 -36.463715 -27.630049 15.491949 29.675179 -12.104925 46.60186 13.460423 41.33043 -18.671024 -7.323883 -0.9976798 -2.5366957 17.48666 -10.38155 -26.9156 44.140026 15.405527 2.5390906 -19.80989 51.205196 -5.4054503 -71.09499 -2.3331478 48.04075 23.075014 -6.1129246 5.005772 8.129371 26.574087 -38.503387 33.817284 20.697935 -10.229857 76.45355 -49.63696 -22.469404 27.214802 54.214455 41.412 49.2762 18.790783 -59.281525 -18.981537 34.995136 -104.347755 85.8651 40.812828 -65.4683 41.73555 -0.53300184 20.352936 -65.009476 87.66862 110.75646 24.76439 26.853905 -18.612549 79.07168 72.191055 -44.26407 -1.3770548 18.65524 22.256489 114.445496 -38.958942 -40.097694 85.014534 -66.62967 11.676372 45.992817 22.819061 -48.965908 20.767307 -0.953143 30.441698 95.619026 52.65131 102.761475 -22.883392 -96.12636 5.566939 -45.391174 -1.6285998 31.172445 -13.281686 145.95996 40.674458 -57.87178 -1.0135254 42.350826 58.924335 41.982132 -12.152284 -17.260569 2.6003432 66.413 65.30535 -16.307196 -11.120579 -56.955048 12.87959 -50.993755 1.0013069 5.3699145 -20.072733 15.005278 -42.083893 18.583946 -5.232719 33.3776 27.880758 13.083001 36.009907 5.544449 37.138996 8.610552 4.189103 11.373083 13.08716 5.1032495 -8.019644 28.97094 71.74898 28.359396 -5.138068 -13.677742 4.000585 -3.6365256 42.378 10.1609955 -15.449656 -40.67096 -22.20788 -27.919565 44.160168 -10.368138 1.1702461 24.22795 -31.535755 -12.5198345 -5.1548557 -2.2939692 48.942463 -21.569859 -50.436684 -51.331375 16.686987 24.856739 26.253616 0.070641264 13.737076 15.176196 6.9062057 -12.373526 7.8851542 57.337517 -4.975645 -73.50422 -32.8427 -16.556286 -6.632887 -1.9978881 -13.512948 44.0323 13.334713 9.109247 -38.13973 -13.35924 -12.139775 17.763084 17.063002 -33.66577 30.234013 33.960392 44.49148 0.055476993 -77.031746 -33.498512 20.827173 -38.37083 -32.9814 13.186085 -7.6854954 11.404083 -22.000349 36.28483 29.672438 52.849667 -11.2902155 5.8627033 1.8304974 6.8052983 4.516044 79.994 72.10576 -9.019447 -35.670673 38.57407 34.297558 2.3939834 -16.185219 11.812185 3.0250099 51.228428 -46.70787 -31.281176 -21.840328 63.918224 17.259296 25.104076 -31.085886 90.19535 -8.614237 23.700848 -77.07999 -14.140993 -20.720514 42.89895 19.420757	Alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino oligosaccharide that is a tridecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
118796921	1.825472 3.493779 2.046515 -7.276871 0.8178543 -5.144995 -1.3830225 5.7809825 -4.2875357 3.4798834 3.5205753 -8.295941 -0.9574219 -2.9892323 -2.28087 -4.6493444 -2.1654255 3.4604783 -6.911462 0.31738913 -6.551969 -4.682995 -1.9169382 -12.213485 -2.2351203 7.480909 1.8562355 7.100849 -4.846697 -5.2732735 -0.24198857 -5.293984 -0.6217967 5.750496 6.078119 5.0480595 -4.3113937 12.391959 -3.064918 7.589927 -3.2297695 -7.9316196 0.0934495 -1.0206834 -9.109593 0.990595 -2.6412635 3.316056 -1.0947558 6.5494537 5.7225633 2.9431062 5.1367664 4.967757 4.4455714 -5.716125 2.6814082 -1.0296187 0.51004815 -2.6756063 -1.4788435 -9.434255 1.9875187 9.65924 4.962567 0.05577001 0.100424364 -1.7873577 2.3897517 -2.1076581 0.6925653 -0.13676222 -4.10023 4.853908 -3.5466769 -0.18094921 -0.68484104 4.9225445 0.7993535 1.2217405 -6.4369707 -3.2967765 0.29831833 4.2659006 2.4118235 -0.95104903 3.4131975 4.418894 9.6019745 -3.5889552 1.135664 5.699576 3.9671605 -1.180812 0.34840146 -0.59654325 0.4112192 -0.44215122 3.0036569 6.1834674 5.0440264 4.200989 -5.4139266 -2.3061244 -7.317533 4.2931647 0.35596517 2.4923654 3.4286587 7.5828342 -4.7258563 4.329979 -7.1361237 -1.2201388 2.1838863 -1.9855762 -0.51596934 2.846467 4.695974 8.707171 10.26347 3.63649 -7.499365 -0.6259369 1.5521362 -10.675653 5.955955 9.376898 -0.52630496 3.8263588 10.104041 -6.0880165 -3.924697 3.1042776 5.819508 -2.1950293 3.667566 1.9924148 13.461705 -1.717186 -6.8243823 1.0415214 0.96491027 6.0406847 9.937748 -12.886842 -4.1237197 9.014032 -6.4374347 2.3575346 3.371671 -0.40370688 -6.592789 2.2350545 -4.182906 3.3561232 6.887421 8.937981 12.239632 0.3178875 -9.468349 2.0514457 -4.619154 -7.1600165 6.276311 -0.3044593 5.9840755 7.06666 -4.191752 6.684577 2.8984294 7.212429 -0.7056588 0.11816152 -2.140883 -1.4268451 11.552253 5.495804 -10.152887 -12.743328 2.1187057 0.4800421 -5.138646 1.9028972 5.9383144 3.6890295 -1.9682769 1.4121168 4.9463353 8.357662 3.4999802 11.7662525 -3.5942168 0.39031222 -2.3614955 2.4073236 1.0623567 6.1527123 3.857663 0.5479 -6.8209844 -0.97609687 3.9072924 4.9923806 2.0425081 -7.6794906 0.725771 0.4741633 0.9276795 1.6194462 -2.6193664 -0.45800102 3.113493 -8.029692 0.1891437 -1.9153969 -7.6130576 -1.7489331 7.6048665 -3.6850426 -2.655761 4.5493255 -4.2179766 4.919005 -16.259043 0.59113836 -3.7449129 1.9152607 -5.977216 6.2058835 -0.6817943 1.7073575 -5.4240913 -3.9480672 1.600091 -0.42607555 10.324352 0.1542648 -3.4558897 1.2660189 0.0881547 -3.1443944 1.8580383 -3.0145593 5.2674294 2.5802 1.3740201 -1.7247945 -4.0055943 5.614673 6.7588935 -0.2095525 -1.1019002 3.294233 0.50417364 -2.7427478 6.349072 -7.108737 -5.9393344 -3.5203881 1.46354 -6.114157 0.6389601 -3.0890508 4.6979733 0.8552661 1.4719294 -5.6016974 7.2316933 -3.5944052 -4.6545086 -2.2906911 2.2173295 3.0155678 3.0326364 9.56654 -2.3437526 -4.362611 4.296659 -3.8823192 -5.477017 -1.0305979 -2.2802956 -3.562661 8.533989 1.6131114 0.61385727 -0.2129078 6.059003 4.237288 7.8205953 2.563654 5.6928334 -0.9269175 1.8247205 -8.4485655 4.537646 -0.15617305 5.505714 5.359406	12,18-dihydroxyoctadecanoate is a hydroxy fatty acid anion that is the conjugate base of 12,18-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 12,18-dihydroxyoctadecanoic acid.
160530	6.72833 5.804547 -1.5998232 -4.08436 -4.380558 -7.9221416 -4.3096905 0.6273114 2.0464017 8.676813 5.7148695 -7.9140186 -2.6026828 9.507525 1.1945555 0.960687 10.870024 -3.4828107 -11.050076 6.8729987 -7.7452374 -9.546852 -8.306871 -3.073278 -10.000453 3.581838 2.9169688 15.998102 -0.9093781 -7.2830334 0.9231438 2.6573024 -1.2961581 8.13608 12.415767 -0.18067807 -2.5410051 5.933153 -5.371978 1.3555903 -7.1815367 1.2927729 9.762216 -0.42126507 -3.9686918 -2.4073799 3.0677316 -0.18859446 -1.9705048 7.5516124 5.7027655 -3.957995 6.5250463 -1.202387 4.4154754 5.984036 0.59413093 6.967806 -1.5254987 -1.1602728 7.206779 -9.106339 -1.5357128 12.477983 -5.101299 -3.0185018 3.3921378 5.7168 2.969203 -5.4129634 -5.222327 4.4383264 -7.4041286 0.7436371 3.6885984 -6.6598554 -4.613764 8.591485 3.6614363 4.0398145 -4.2948627 -2.4693537 -1.7287405 8.949919 2.948844 -8.831414 5.843488 -3.5793521 12.691862 -5.487402 5.05229 -1.4147754 -2.6613245 2.50497 -3.2292702 5.0779223 -0.7036111 0.8558681 -4.1757984 -2.5503078 2.2550614 -7.8537908 -10.440746 0.045230977 7.0164824 5.298785 -9.613581 -6.328503 -6.659755 9.442625 -9.65805 2.6276577 6.5303206 -0.546004 7.1945224 -7.4966836 -0.4721973 1.2542297 6.763206 8.694679 4.2959156 3.3755655 -5.515591 -2.2282863 6.660222 -11.867986 11.17977 5.621458 -7.1988764 8.208574 4.6747437 2.374637 -10.278175 3.179939 9.329909 1.1506962 6.808887 4.042267 10.516418 7.485798 -7.1885695 1.3525784 1.5179749 4.9941225 2.6305964 -5.1520762 -7.879161 7.4025946 -6.615588 1.2474147 -2.3127654 -2.066201 -7.972725 2.535218 4.6285768 -2.454351 8.216524 5.9075537 8.693151 -3.5792782 -10.623059 1.0154291 -7.148913 -5.01831 -11.87877 -3.5527616 11.828337 3.3151624 -6.649516 -2.7998383 -1.2945981 4.633134 2.0488737 2.355979 -3.7038534 -3.0374372 2.746727 11.285163 -3.603863 0.9780096 -2.1810794 5.768972 -7.5836744 1.506254 6.198691 1.1798967 -0.71710134 -2.5355854 4.3130183 5.164018 8.675854 8.358193 4.8649945 -7.3106394 2.4707003 3.9646401 6.667515 2.1448648 3.627437 4.2507215 3.6796677 2.3497024 6.4753237 8.3318615 5.158331 4.3810363 3.4801624 -0.31364536 2.549726 7.0129113 1.097187 -1.4639819 -6.845731 -6.79656 1.853597 3.6898787 0.36267927 -4.609899 -0.10688892 -1.014992 3.7864835 -6.422993 -4.308894 2.519065 -0.4921756 -7.57675 -6.401316 2.1729157 -1.2627605 7.1552973 0.6073853 -1.6048309 2.7109573 0.5247649 1.7917248 3.780637 6.2549887 1.3697287 -1.5088102 -8.03907 -6.7370334 -1.4471087 -4.063828 2.7296371 -4.3507433 -1.2036823 -1.6969877 3.9354115 -3.224632 -6.2771645 4.882039 0.67123026 -3.8292544 4.4480457 0.6108841 8.759794 6.629445 -5.034074 -1.2980082 3.3041089 -5.929715 0.52539265 -4.0453014 0.74401134 -4.227416 -3.1390092 2.482839 -3.7914188 6.335495 -1.9347818 -3.1445224 -2.0594952 -2.6262076 4.970323 9.999082 0.73858243 -1.9613967 -3.9297066 -2.500124 -6.908856 -8.196229 -3.486578 2.9316623 0.014673069 1.2579129 -9.181641 -12.404449 -3.2874107 11.012949 3.758424 3.132102 -3.417963 14.598733 -0.88228583 -4.4363103 -13.407044 1.982057 -2.9680436 3.873658 5.8279214	3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid is a dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 12alpha. The 3beta-hydroxy epimer of deoxycholic acid. It has a role as a human metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid and a 3beta-hydroxy steroid. It is a conjugate acid of a 3beta,12alpha-dihydroxy-5beta-cholan-24-oate.
5281948	-1.9595178 2.391877 -2.1081388 -2.379283 -3.5301971 -5.363389 -5.799099 3.3280993 -0.9818092 3.5312424 8.543236 -6.0051475 1.1949955 15.066228 7.0704103 -1.0610752 11.184348 -0.9249322 -14.340235 5.1860137 -4.960224 -4.7517815 0.6519693 -6.5536537 -1.5786154 -4.1148524 -0.30240884 11.349536 -3.5081394 -2.1244476 -0.8955657 -0.04675459 4.953473 5.7413964 3.2899582 5.7635937 3.2062304 2.2607224 0.51965886 -1.6883309 -0.092380956 1.0210617 -0.5849252 -8.301291 1.7426916 -3.6852496 9.37816 -5.624488 2.5346951 7.1259527 7.70211 -0.43806058 5.1403227 5.320983 -1.2205054 4.807314 -5.5913134 -4.4836397 -4.0782332 -2.5784721 -0.30151898 -2.9620652 -1.714331 5.5511723 0.4509011 -0.84984374 1.740585 1.7435462 1.15611 4.3521833 2.8187623 0.13567372 -3.74797 2.7093463 -1.7482802 -2.9200768 -7.6208243 11.645455 9.485082 8.12328 -0.6184618 -3.4501486 2.18851 1.5700779 0.96556115 -1.627249 0.033149272 -3.9885893 11.383062 -3.7333813 -2.874155 -6.571101 2.0055716 1.1501923 2.1637022 2.1159039 2.1749842 1.2223705 -3.080916 1.2270764 0.6480594 -6.684765 -5.8331847 -2.6683571 3.3788497 3.150715 -0.3292784 -3.3961756 4.9841757 -0.11592083 -5.4431257 -3.7338927 -6.891567 -2.3693755 4.413418 -4.2421126 -0.55686224 -2.097673 4.0912294 7.7014585 3.9558191 0.33424723 -3.986134 -2.9820414 7.7130656 -8.772916 4.767238 4.2176833 -5.4445953 4.0259237 3.7534277 -1.4781736 -10.699176 1.8110598 10.335031 5.016942 -3.2457998 -3.4491372 4.0160446 8.889415 -6.0224314 -3.4833615 -2.1463811 7.599673 12.605754 -9.460037 -2.0746565 1.944347 -8.888989 0.9597202 7.448791 -5.531561 -17.695349 6.4807034 -3.2895606 2.460925 3.5390487 3.0759907 2.1252747 -9.007631 -2.5215566 2.5390232 -2.9489958 -5.3115444 7.995284 -1.1197077 11.435967 7.750926 -2.260538 -4.9862 1.0131845 4.3649755 5.3489223 -3.5395463 2.9322035 -3.293363 6.935585 1.2067978 -4.452152 3.401479 6.90871 -3.1325703 -6.788069 -2.6389136 4.6573095 -3.2237942 -9.296032 4.5380754 0.209272 0.68398654 5.6818166 -0.92564756 1.0660815 -1.5242805 -4.622221 0.9067901 4.1212153 -4.3786545 -0.8116567 -0.54576844 0.9949589 -8.629228 3.5750456 2.759341 -3.3218656 -0.59074724 -1.69065 -4.368861 5.894303 1.0347298 -1.5674796 8.613859 0.07602529 0.25256586 4.9532266 1.3203427 -1.332251 5.585524 0.20595741 -2.4986107 2.7594476 -7.475491 -4.7936683 -1.1956577 -9.505067 -1.8130983 8.375084 -3.1195018 3.4554405 -5.4623904 4.555704 9.679911 5.0306864 -2.762558 -3.4850879 -1.262601 -1.9175947 -0.31806248 -0.42441598 -4.6700788 1.235942 -5.3073506 -3.2037606 -2.5031607 1.8025352 0.3997449 4.2160926 -1.377064 -4.3460417 2.8528795 0.471456 8.683215 6.6352816 -0.08445813 -4.2036376 -1.2204697 4.2580085 -8.426219 2.1941469 -5.948127 -1.7926066 -3.1306455 -7.6343617 1.666854 -8.904889 -0.25636438 0.5443098 0.86696875 1.9951534 6.037691 4.3857703 -4.6835494 0.59060216 11.794254 9.760303 -3.7120903 4.448355 8.233704 2.960779 -2.8100915 -14.325356 -6.9329934 -10.888655 7.3455324 5.6130123 -5.7567754 2.0083196 -1.3287156 9.005951 3.604008 2.1603312 1.9604261 10.634855 -2.811213 2.1366558 -5.159842 2.1387124 1.7188873 1.4104999 4.5269694	8-(1,1-dimethylallyl)-3-methylgalangin is a 7-hydroxyflavonol that is 3-methylgalangin substituted by a 1,1-dimethylallyl group at position 8. It is a 7-hydroxyflavonol, a dihydroxyflavone and a monomethoxyflavone. It derives from a galangin.
102515461	6.0478997 5.758807 -2.5304964 -4.7900777 -6.7200027 -7.7986236 -6.626266 -0.2132613 0.33350623 10.821662 4.87544 -9.537743 -1.2747531 11.0796175 2.0618653 1.1804141 9.282359 -4.309166 -9.039622 6.724735 -10.550463 -10.834683 -10.865169 -5.0186787 -11.332586 3.1425314 2.3311265 19.681509 -2.0811327 -6.9324064 1.4958481 1.4121308 -3.3650436 8.2105875 13.840245 1.1177386 -2.8044634 4.4911795 -7.1177115 3.6285574 -5.9809313 1.4339482 13.97417 0.23382202 -4.4873114 -4.7723827 3.9369264 -1.1181668 -2.1838627 6.995881 8.259165 -4.6096153 6.678341 0.6382835 3.9825041 5.8552246 2.4644637 7.610184 0.16864866 -1.4863193 5.723017 -11.297539 -2.2501602 14.685057 -4.8692894 -1.3806844 4.299166 4.0976753 4.710261 -3.8685122 -4.6458516 6.55604 -9.389455 -2.356024 2.8341882 -7.493761 -5.4894924 11.699292 4.6362815 6.023985 -5.2185903 -1.7383702 -1.2945008 8.649018 5.246785 -8.511155 4.614976 -3.8867629 14.985142 -4.464574 2.3667083 -1.3287573 -2.2749245 3.997621 -2.7055032 5.592288 -0.2511164 2.0080652 -5.443929 -2.1821783 2.126059 -9.126696 -9.711227 0.2589152 4.818762 4.3685265 -10.883716 -7.1465197 -4.593241 8.59699 -8.665448 0.8637848 0.9126939 1.1351707 4.664546 -6.7978415 -0.8121493 0.5907018 7.3111367 9.611355 4.716465 3.3370206 -3.8659537 -2.0443149 6.605297 -12.941372 11.8936615 6.5495887 -6.417251 5.9068537 6.6777244 0.56180316 -12.7367735 2.2771773 9.542464 2.1948926 3.7829685 4.290671 12.646991 6.805535 -8.840586 1.0494845 0.039777458 6.763526 3.6644895 -10.953899 -6.153012 6.1309867 -7.5113373 1.7332977 -4.7007513 -3.4925427 -9.142653 5.566009 7.809545 -3.695441 6.762622 7.535829 8.976273 -4.4158664 -9.376916 3.0059443 -5.289531 -6.6368513 -12.875202 -2.9709284 10.46466 3.6923738 -5.5419745 -2.7482882 -1.4746312 5.8109746 1.0200403 2.7752018 -3.3773139 -5.0856376 2.7304928 11.153834 -4.828556 -1.2648133 -0.40679672 6.190643 -7.791417 -0.95773834 7.9590516 0.99015987 -4.5075626 -0.119203225 4.038162 5.805618 8.679922 9.689962 5.7098446 -8.067913 1.4401878 1.4154077 8.84771 1.9264822 3.8116019 4.912302 1.8267636 0.46576077 8.275061 10.698742 2.361349 4.3177323 5.6625366 -1.3665264 3.4033275 6.7022743 1.3540367 -2.2921278 -8.132469 -7.392044 2.0194755 3.612758 -0.7471335 -4.7365794 2.1713798 0.41120338 4.8156643 -4.24118 -5.670939 2.355613 -3.3371315 -7.7605505 -5.771654 3.992975 -2.6054401 8.832631 0.24458057 0.11737557 4.395142 -3.6533365 5.8286448 3.7813032 5.4729924 0.4907785 -0.4702399 -9.908818 -7.458629 0.18824534 -2.8315332 1.5933809 -4.532484 -0.087302014 -2.4317434 4.9693904 -4.8656373 -5.933229 5.5544186 2.1861053 -3.4955919 3.1155448 0.6826178 8.696019 7.11495 -5.958123 1.1009454 3.113511 -6.4607744 0.86041236 -5.7421994 -0.65867054 -4.6180763 -1.8086158 4.8617735 -1.991668 6.8521166 -1.5125849 -3.1358364 -2.7856286 -3.423032 8.212741 8.803511 -1.9955134 -0.98893785 -0.1850502 -1.4414599 -7.6000867 -12.895599 -1.5316062 0.62150705 0.9745741 1.7661402 -8.839734 -13.060776 -2.2383773 11.201701 4.4454956 7.0870395 -0.58088833 14.61379 -0.59456044 -5.4922748 -16.0905 0.84353286 -3.3912892 2.9523134 7.580698	3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylic acid is a steroid acid resulting from the formal oxidation of the formyl group of 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol to the corresponding carboxylic acid. It derives from a 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol. It is a conjugate acid of a 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylate.
54690031	-1.3423955 5.141896 -5.0820756 -2.9150915 -0.20789786 -4.199526 -5.2113442 1.9088039 -2.9614544 0.48292702 5.2228746 -4.159078 2.188608 5.674479 2.2757154 -2.1591675 3.4001627 1.8374007 -8.493373 4.9380345 -3.8390424 -2.7499096 -1.6660911 -3.711309 -1.08994 -2.5500839 -0.8032402 4.0316253 -3.2129242 -5.1496496 -1.9518198 -0.8698042 3.6030545 6.092797 0.11705272 5.651382 2.6559303 0.33840448 1.4064358 0.40777707 -1.4389027 0.9789522 2.2096267 -2.8432508 -3.0532413 -1.7611696 8.599871 -6.4465556 -1.3867908 -0.24089733 7.711649 1.3053921 5.1282077 4.664107 -1.9973631 2.1630826 -3.3951757 -3.0798936 -4.665611 -2.4442747 1.0572568 -1.4152497 0.36120826 4.611449 -3.6831462 3.3016245 0.4319697 2.441446 -3.2494473 5.1964216 1.5479426 4.3101735 -4.6490583 -2.4160717 -3.4430666 -1.5190951 -6.0507464 5.4095235 8.903696 9.11265 1.8037965 -3.606363 1.4316864 5.021967 -2.064787 -0.52864826 2.0890694 -1.3683124 10.724744 -3.2078729 -3.870944 -5.731298 -1.9410605 3.7591114 -2.9295602 4.3799825 2.2214274 -0.23187527 -4.9481583 2.6954925 1.212857 -6.327734 -7.232238 -1.8901718 3.4399586 -0.33506775 0.12773985 -3.6477668 -0.75168 3.3910706 -3.4965951 -3.5923128 -4.8332357 -4.1304383 4.0346003 -2.0159936 2.3656464 1.5381682 0.5642662 6.0736713 1.327034 -5.565562 -5.9684505 -1.0995641 8.388859 -5.7483983 9.22177 3.1824358 1.338809 3.7281713 5.097936 -1.0139393 -9.3131275 4.1982746 9.709351 1.0611448 0.19202831 -5.3816857 2.2923565 6.823795 -1.0788777 0.18236493 -0.3820501 3.116412 9.027282 -5.7962127 -5.2202716 5.1578135 -6.697498 -1.2131959 8.276619 -4.5260606 -9.472106 2.1779442 -0.84752893 -3.805386 3.5562391 0.096987605 -1.7663717 -7.796168 0.735904 0.09433299 -9.570189 0.049306326 3.0091503 -6.26802 12.420675 4.5777864 -2.867345 -5.7831497 -1.8745863 -1.6447754 9.453222 -1.6737933 3.2830286 -4.056524 4.122621 0.78782 -3.9868615 2.4480655 4.9490204 0.5406145 -3.760713 -3.196378 3.5382109 -0.20524602 -7.254159 5.865052 -2.6598377 -0.7254248 10.755083 -0.64937735 1.3644032 -3.2777433 -4.6686735 -3.5947804 3.5718002 -1.275596 -0.45646816 -1.5431321 2.943134 -11.068935 2.6761081 2.908727 -0.60816824 3.136426 1.6225877 -3.123037 6.4562616 3.2208827 -0.24630469 8.059482 4.2742224 5.088449 6.537521 3.412684 -2.9403858 2.8546667 -3.3110912 0.3834928 3.955811 -10.8059845 -4.5029507 -3.5255115 -6.3317018 -1.263741 7.9764814 -7.0406704 1.2759614 -3.2860727 1.8227427 8.53713 3.1516595 -1.8833146 -0.69612485 1.7786762 -3.8656974 0.94626987 1.8796176 0.09290551 1.1393619 -8.316165 -5.317507 0.5423501 -1.5603234 -2.5848997 5.9115167 0.7156081 -5.321757 0.87663966 2.7472446 6.3406577 4.9460397 -1.9123685 -5.885896 0.52620256 4.775677 -3.3127244 2.9035854 -6.4899187 -0.8833405 -2.6845682 -6.2486467 3.0048487 -5.7373147 -2.2356029 -0.7757008 3.5233262 3.0640862 5.088753 2.8056288 -2.4299343 2.8586395 11.385587 8.554491 -6.8737698 3.3174899 6.2712655 -2.331925 -2.038687 -9.124649 -6.1057286 -5.787474 7.031399 4.690371 -2.6593504 3.413163 0.3562811 2.832578 -1.5192344 5.3115125 0.267397 5.6117015 -2.5813413 2.1835687 -5.628566 2.376624 4.0489125 1.1167113 1.7480897	Lornoxicam is a thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 6-chloro-4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine. Used for the treatment of pain, primarily resulting from inflammatory diseases of the joints, osteoarthritis, surgery, sciatica and other inflammations. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is a thienothiazine, a member of pyridines, a monocarboxylic acid amide, an organochlorine compound and a heteroaryl hydroxy compound.
79983	0.65265524 -2.380658 -0.0077875108 -1.5532955 -3.5763273 -0.58049965 -1.4286885 2.5541644 -1.2466874 3.58898 5.372891 -1.8526723 2.6338136 7.5333266 3.1638224 -1.0144706 9.306754 0.43536603 -7.4113293 0.46066254 -3.5451715 -2.6733642 2.927698 -6.2768903 -2.4667673 -3.6830862 2.0227518 8.268797 -4.1823716 -1.0458137 0.786058 1.2972417 3.8393426 6.8049726 1.0094162 4.867177 5.36298 -0.15341869 -1.8298787 0.83469313 -0.24941288 0.98167837 1.0339283 -5.719664 -0.51388234 -0.5681539 8.379454 -3.053209 0.71038014 4.4601116 4.1330004 0.37241572 4.5901246 0.51637256 0.048851334 5.7232556 -1.2900524 -3.0527601 -1.0524111 -1.6112099 2.9624531 -3.4189517 1.7812237 4.441995 -0.3101456 -2.5962152 2.4700065 1.2306517 0.10515214 1.9591856 -0.728696 2.3664088 -3.6107924 4.0539985 0.7284155 0.18572436 -4.2385855 1.8465513 5.9234314 1.863829 0.82109874 1.3254735 1.7581592 1.8752091 0.66144514 -2.1508894 1.8750858 -0.81693345 5.4603257 -1.6879404 -1.5042071 -4.441297 2.160828 2.7518618 2.4574742 3.7432761 3.161783 4.5081477 -0.53229195 2.3516693 -0.628518 -1.0050492 1.5144544 0.5775058 0.3366593 0.7252201 -3.9069083 1.5950081 3.5831864 4.0135374 -5.5415087 -4.336535 -5.3038273 -4.7654567 -1.2311747 -0.7465426 0.82417524 -0.009730235 0.29824352 4.393403 0.102173746 -0.73697215 0.44458055 -2.2669013 0.85928726 -5.109715 3.4277675 3.5509057 -0.47029692 6.1715746 2.0252788 -2.2304666 -5.4407 -0.88802344 1.8369704 1.9203995 -2.3864102 1.977067 3.0126736 3.5986683 -6.761706 -2.7077575 1.2904204 2.9251416 7.487862 -8.623741 -3.203068 2.181238 -5.647127 2.078503 2.791774 -5.392538 -8.889749 5.136657 -2.043398 0.42166573 -1.644888 1.4852035 2.0232992 -3.9267468 1.6146562 1.255105 -3.625437 -2.9806194 0.041051567 1.5775265 5.839213 6.032751 -2.0687509 -3.8165066 3.06488 4.289474 1.5623422 -0.5491801 2.7696767 -3.5446897 5.097021 3.750267 -4.1471524 2.7602358 6.47815 -3.6678507 -2.2619119 0.19445199 1.6507056 -2.0555959 -3.6243067 2.1508315 -1.1834766 0.538936 2.6984694 -0.8004246 0.6884273 -2.2104611 2.4452217 1.944432 -1.003969 -5.0047703 0.4075291 0.999959 1.0620688 -4.0726285 1.5762879 -0.20180346 -4.8474417 2.157348 -2.0459208 -2.5483274 4.15105 0.1228338 2.145455 4.82574 -1.037915 2.6747506 1.9811205 2.7995107 -1.2483298 4.6630244 1.3658211 0.802866 3.2462006 -5.0746903 -3.4383843 -1.6900973 -5.3707085 -2.0456607 2.760852 -0.47567272 3.3109183 -2.1474316 2.9193487 7.183827 1.238063 -0.9080974 -1.3308465 0.10161942 -1.0742953 1.2049562 1.8406268 -2.974726 1.3726487 0.5813507 1.3520442 -1.7518855 0.1828132 2.7924085 2.7287138 0.07613693 -3.449701 1.7201779 0.4604689 8.443264 5.305467 0.78854156 -4.9206533 -1.0962716 0.2061813 -3.1069877 1.284478 -0.7137748 -1.1125762 2.454343 -4.8522053 -1.1898153 -4.2286787 -0.62424797 1.5995873 0.6821438 2.578013 2.8541331 3.1919765 -3.5414798 0.3768772 5.4515743 5.2205105 -5.307704 -1.2742778 5.8905654 0.51382536 -0.10953948 -7.895378 -2.847546 -7.6117735 2.9603791 3.1443825 -1.593497 -1.0234263 -2.1269422 5.6215906 3.4428182 4.1078253 2.2516038 7.860942 -3.5424614 -0.65302294 -5.7573214 0.3871889 5.350563 0.57273394 -0.10854657	2,5-di-tert-butylphenol is a member of the class of phenols that is phenol substituted by tert-butyl groups at position 2 and 5. It has a role as a plant metabolite and a mammalian metabolite. It is a member of phenols and an alkylbenzene.
134692070	-0.49589658 22.756477 10.732533 -16.694876 -0.7536441 -42.070404 -3.602687 7.139257 6.7847614 14.457271 14.0916605 -20.042322 -11.437662 3.6558194 5.805591 -9.235921 9.439254 -4.3404803 -55.818798 19.986294 -19.111807 -35.094143 -19.782234 -30.602993 -18.658451 17.13415 10.043593 26.872118 -7.8062053 -22.17443 7.8798065 -16.19918 0.54396975 26.480612 40.721775 13.805159 -16.216446 39.32059 -2.1545334 12.393333 -20.52206 -7.0395017 -1.1007081 -2.8122282 -22.539505 0.74435323 -5.765991 19.054604 -7.867545 44.80279 26.685387 2.557506 27.64347 14.238664 31.081339 -9.491339 -1.7306863 20.25476 -4.467904 -11.972242 7.855203 -31.471598 6.6629543 34.550755 -2.760796 0.23612759 11.757129 2.7575097 5.539486 -16.928316 1.9596268 5.788062 -28.511257 13.642703 -4.860246 -7.081179 -30.667665 28.384068 3.9083807 9.265022 -29.910677 -15.492895 -6.4730296 19.894785 15.037073 -8.832091 18.648298 9.98778 36.836765 -14.376521 3.2799706 8.217768 9.310112 5.611079 -2.725721 -3.2599568 15.827401 4.285141 3.9397066 5.0945535 26.847261 4.8071632 -32.428116 -5.8464365 1.5515608 12.94184 -5.1297607 6.713426 8.072248 25.950336 -21.707325 14.48569 -11.473111 -7.0801196 27.457232 -17.346409 -14.718302 19.327848 28.26936 30.47533 33.207634 12.873077 -27.465683 -5.879369 23.17882 -57.096413 39.294716 37.176197 -20.715544 26.26606 19.223526 -0.4178446 -32.678963 35.262222 48.699318 -1.8204432 12.180328 -1.9793292 54.489307 22.479908 -23.205418 0.12375855 7.876082 18.769096 54.455765 -44.85365 -20.89288 45.69725 -34.294147 3.6090827 13.988986 7.841071 -31.323444 13.550976 -4.248198 13.798806 39.495502 36.02267 58.442165 -10.829979 -48.910973 4.202149 -24.34106 -14.207967 22.075836 -2.9254866 55.62411 27.137363 -28.291882 13.404934 18.123516 34.22372 13.173879 -3.7827597 -11.6175585 0.5720505 52.014828 35.381092 -27.699696 -26.868988 -15.194241 4.754789 -27.106594 7.553354 16.181477 4.990501 -0.7578709 -10.987244 17.75367 14.941161 17.730967 31.568567 1.8160253 5.5113497 3.6706386 16.526312 10.808553 13.625142 14.858897 5.6817617 -8.160171 -0.93547064 15.595678 27.234844 13.169071 -14.626729 0.4184626 -1.8264015 2.07402 12.507356 -0.17901817 -4.9663053 -2.5802968 -21.148165 -4.4169083 12.893631 -15.415359 -6.0751038 24.548967 -14.497742 -7.6043606 13.455185 -11.72541 26.158733 -41.303627 -9.390044 -25.840488 10.014736 -6.979075 24.970573 1.7564127 7.896064 -5.4935617 -7.347572 2.366923 0.03510797 33.762848 -0.3162781 -34.974373 -15.029173 -4.4785943 -5.7327094 5.052878 -10.4337015 21.15829 8.939314 2.4917035 -15.17713 -13.730148 13.515836 20.048553 5.3225183 -10.742487 15.34323 12.728946 4.499428 14.695144 -33.577175 -21.305895 -1.353138 -6.336586 -22.008425 1.2299736 -9.20365 12.626168 -6.263516 16.355299 0.7630657 33.068184 -13.605767 -5.609907 -4.3416524 0.09545323 6.653263 27.791998 43.834003 -10.645545 -15.639658 23.545273 3.9683287 -10.440035 0.2160399 0.43272156 0.29336977 33.581947 -6.083553 -9.101587 -6.017193 32.52965 15.297984 26.254068 -10.154431 42.970596 -7.5025563 11.193485 -39.533108 1.9777788 -6.299455 22.188702 15.783158	Ganglioside GM2 (18:1) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octadec-9-enoyl. A synthetic modification of the natural ganglioside GM2.
14445665	5.789021 6.059387 -3.5750902 -2.739266 -5.2693753 -5.7837176 -4.7684455 -0.63222486 0.58098084 8.289743 7.103612 -7.0725884 0.29255086 9.5380335 1.3051028 -0.9665273 10.993842 -2.1084797 -8.700807 7.0473 -6.0280843 -8.202324 -9.340923 -3.8219001 -7.822855 2.7958934 1.5545782 16.597036 -1.6128651 -7.2016907 -0.6304402 1.7356912 0.023517322 8.147809 10.018013 1.7287856 -1.8157595 5.6601343 -2.1380122 2.503994 -5.3702674 2.8871253 11.268885 -1.3341669 -3.0984216 -3.3276424 4.3316584 -3.405966 -3.6398385 4.831368 6.830943 -3.7462242 4.492829 2.3587425 3.2591937 6.3539042 0.78497255 4.2668924 -1.0396856 -0.13545454 4.273305 -7.0955057 -3.2443957 10.741155 -5.2219496 0.16580942 3.1690974 4.742816 2.2618954 -1.6482645 -2.4752321 3.5697045 -5.074766 -1.7961167 4.6783695 -6.478409 -3.6092699 8.53627 5.027426 4.485229 -4.7108607 -4.3075843 -1.5359166 8.6713295 3.9093418 -7.2872195 2.2288408 -3.4426467 12.477628 -6.2186027 3.4399452 -0.81673616 -2.9188585 4.6477885 -3.1476643 4.651642 -0.23727722 -1.2148826 -3.7420962 -1.6129692 1.1850282 -10.008413 -8.689476 -0.42270792 3.824195 3.3807442 -7.744815 -7.9445767 -5.6612315 9.397211 -7.7646565 2.6437566 1.7679867 -0.24465373 4.869697 -5.708283 0.12570852 -0.48787522 5.3443613 9.189799 1.5638932 3.3517394 -3.4006124 -4.111571 7.513241 -10.4863615 11.362534 5.0439525 -3.6850514 9.339132 5.7332215 1.349246 -11.339316 3.5242918 9.313777 3.4590402 5.504542 5.1784115 11.801023 9.287532 -5.9784703 0.50409603 0.24885522 8.22358 1.9693745 -7.6175294 -7.042388 6.6355634 -4.869068 0.54442316 -3.7618175 -2.3879209 -8.214738 2.2483602 3.72478 -3.1260538 5.7573886 4.9131417 6.878236 -5.476056 -9.192082 3.250143 -7.803129 -5.373536 -10.214961 -4.757769 8.936538 3.705241 -5.861118 -1.7424564 -1.9162171 3.064469 2.7712386 2.1692495 -2.753149 -3.5074341 2.408006 9.115104 -2.8664496 2.6929138 0.13815963 4.382275 -8.60991 0.023286708 6.2651443 1.2220095 -4.700565 1.0092446 1.6503748 3.3406336 9.084175 7.3070836 7.129722 -7.577841 0.13179426 1.7933533 7.910578 0.54486525 3.06408 1.6727314 1.0391092 -1.5872408 5.686761 8.478995 3.0096588 5.7369237 4.217838 -0.6591752 2.1308024 6.0690975 -0.46596295 0.58504224 -2.559229 -5.74447 6.655346 2.4940684 -1.4695362 -5.243574 0.4961468 3.4556928 5.20093 -3.2518313 -6.0266523 2.2176955 -2.5471156 -4.822624 -0.52333254 0.8962216 -2.142978 4.2922153 0.16706917 -0.19385885 3.070605 -3.8789496 2.233647 5.086714 4.0700097 0.76156384 -0.08316751 -7.479092 -4.249248 -2.5237052 -5.242462 2.1474638 -6.383077 -4.127613 2.4859514 5.134694 -3.3618715 -4.445182 5.091128 1.4766299 -1.7655997 1.9363292 -1.6392939 6.7072625 8.105794 -4.845547 1.5487182 -0.5681958 -5.582719 -1.1204969 -6.5752277 -0.42103854 -6.9677315 -3.2341163 2.3567119 -2.530176 6.531022 -1.7538178 -2.964554 -0.64128226 -0.18632478 10.673172 7.497841 -2.480139 -2.8924522 -2.3377295 -3.5891328 -8.822484 -11.996407 -3.6415725 0.4839162 1.02534 1.0841123 -7.3125124 -9.609158 -0.93939203 11.032739 3.6229672 5.003731 -2.0099354 11.697577 0.26288906 -2.3163562 -12.098132 2.8543115 -2.8137083 2.2245996 6.237412	3-(progesterone-4-yl)thiopropionic acid is a steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 4-position. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a steroid acid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.
5282184	3.8053377 5.4533343 1.8623755 -5.9232435 -0.30466473 -3.3784912 -4.734144 3.2747235 -6.8618298 5.4633446 8.528991 -6.15093 3.8894122 -0.97722626 -0.6288049 -3.9787884 2.5912106 5.758679 -8.97622 0.27675125 -1.9657042 -1.3212675 1.2473671 -9.5604 -3.6013227 4.585706 0.55951923 9.117129 -5.4484887 -5.5993834 0.6315533 -4.8782563 -2.6769583 4.8508716 9.174129 5.4564247 -2.4271493 10.560214 -0.56601477 5.7819047 0.019921556 -7.22667 -1.1329229 -2.788744 -8.119188 1.0383036 -1.3847977 2.511371 -1.482935 4.8253193 7.0846133 3.9892442 5.7108674 5.6106944 2.9622445 -6.232779 0.16817662 -1.3884475 0.050696492 -2.9731312 -0.98347384 -9.329612 -0.6407004 12.105397 4.741218 1.4175297 0.40059274 -1.4131961 4.762609 -4.3007793 1.1446934 -2.3068 -4.634837 3.834428 -1.4737217 1.8844731 -2.2814064 7.130861 2.6711898 1.5424589 -5.1305714 0.11617215 1.2158085 8.244549 1.6621531 -0.06408285 1.0143924 1.5692481 11.17212 -7.2380905 2.371085 5.1536503 6.5409913 -1.2883997 -0.29850423 -0.9504665 1.5506369 0.33458614 4.954868 4.941076 3.6834822 2.3450525 -4.516166 -0.591583 -8.633741 5.340414 1.4344382 -0.2376246 3.1878436 8.075339 -4.0296926 3.070126 -9.365562 -2.941771 -0.73130095 1.3775955 -3.986622 5.317736 5.8380404 7.9335284 11.489441 1.5023372 -0.6673561 -0.26681337 5.940524 -15.5586405 7.1675205 10.676954 -0.2838135 8.522127 10.430436 -6.7505174 -4.169527 4.1134515 7.067936 -2.3417065 3.61149 2.499628 11.181911 2.7438104 -4.9219346 1.2248093 0.14210492 3.4985852 8.785199 -14.488281 -4.1885886 9.007744 -7.7134886 0.95966256 0.33007258 -0.52144194 -7.953296 2.6321437 -3.5090196 2.54605 2.9784937 8.996003 13.998776 -2.350771 -10.8681965 3.6381588 -3.9653852 -5.8428307 7.60225 0.84578925 4.2693653 9.848198 -5.183074 6.357863 3.4599054 7.9645023 -1.3928965 3.1619961 -1.6384134 0.43709335 11.8943615 4.2128367 -9.210679 -8.4320755 1.1604346 2.1860516 -4.1687403 0.9435658 6.7395077 3.2300828 -3.017913 0.06232647 3.749278 6.9377203 0.9400321 11.365794 -0.7805929 -1.1252434 1.6490991 2.2904446 3.7689881 5.1762424 4.8773103 2.744134 -3.8676069 0.1731049 2.3306746 2.0196278 1.6863047 -5.4961762 0.82126164 -1.2484454 1.2717319 0.399235 -4.817116 0.75711524 6.242905 -9.098921 2.3524683 -1.9933164 -2.9834583 -4.5549955 7.4757137 -2.914002 -3.5157769 7.7114763 -5.9958634 4.40093 -16.46956 4.0743704 -5.769491 -0.3590834 -4.970546 4.8994694 3.2534237 1.7054956 -2.684562 -5.7121677 1.5826167 1.6748557 10.530274 -1.6894883 -5.2616196 -2.5968556 -1.7833021 -1.3898321 3.2554476 -1.6980246 0.62231565 3.2817848 1.3753991 -0.8903847 -3.8548295 9.22929 6.53781 -0.35480773 -1.1519244 0.4053126 2.9205241 -4.0715585 7.00565 -4.716132 -6.6089725 -4.781582 2.9787312 -4.4083877 -3.3305387 -4.4922285 4.351365 0.88776124 2.3691566 -4.8103094 7.287229 -2.1898968 -4.378858 -3.639746 1.5472558 2.559312 -0.45629138 10.517293 -2.5611267 -1.3903358 7.634862 -4.254553 -6.060293 2.2224154 -3.6607742 0.07970789 7.3347826 6.276403 2.4586694 -4.3127356 5.929591 6.629314 6.538034 2.7853258 5.5323157 -0.47470275 4.481209 -3.9246151 4.1001554 0.5316899 1.4012084 3.7989998	Ethyl linoleate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of ethanol. It has a role as a plant metabolite and an anti-inflammatory agent. It derives from a linoleic acid.
11988266	0.0036922768 5.150826 1.3625773 1.0597938 1.8758851 -9.300426 0.64213836 0.95808756 4.1370783 2.8954413 1.256931 -3.5151045 -3.3296142 5.1695156 2.2275305 -0.5524112 2.723919 -2.9782407 -11.58394 6.5513263 -4.2871037 -6.6323824 -7.2153444 -3.0158854 -5.3895264 2.4825852 0.04105571 4.0533514 -0.12396571 -3.3944032 -0.36542067 0.49571192 1.4083513 5.3550873 8.662452 0.2900771 -2.124878 4.911026 0.7364497 -0.6879548 -4.761442 1.5398922 -1.0259312 1.2978452 -4.090661 0.24664402 1.7407252 0.8649733 -0.39355874 6.1215386 4.6399703 -2.2010853 3.9435995 1.6509317 7.5348773 -1.0122029 -0.56226504 2.7757778 -3.0285559 -2.1643517 0.77644163 -4.5704155 2.1826425 6.3185196 -2.5635793 0.28205281 -0.21139358 1.7443016 -0.33505908 -2.423865 0.2772543 2.5939317 -5.834628 2.5903397 1.0148705 -1.110269 -7.332562 3.434259 -1.0732943 0.5787886 -3.2600863 -1.9650352 -2.1263025 1.465124 -0.0020780712 -0.8294771 4.335166 1.0650654 2.7487493 -1.8133693 -1.3369555 0.67499006 1.1829479 0.7604845 -1.6583947 -1.9198815 4.5129 -0.42041597 2.3637047 -1.0997623 4.196872 2.2821949 -5.188035 -0.068436615 2.2105653 0.6734786 0.7546158 1.0680938 1.5206872 3.9185572 -3.99851 0.5792837 0.33200306 -0.578574 4.894524 -4.0487914 -1.5476191 0.87729937 5.5445814 2.9378333 4.529856 2.251635 -7.2941804 -1.0341029 2.4576755 -7.426839 8.208366 3.7064936 -4.7466965 4.369446 1.34352 2.3740273 -5.452112 7.6081815 9.397985 1.0985733 4.443235 -0.56375897 7.049662 6.392865 -1.9977684 -0.028916888 1.2475493 3.3194144 9.886468 -3.130651 -3.0189135 8.080425 -6.912226 2.0539787 4.4468293 1.6770911 -6.2908015 0.8400594 -0.97888255 2.4083912 6.4153433 5.319015 8.649007 -3.330527 -7.7868924 1.5839957 -5.608736 -1.2716767 2.1342385 -2.5245693 12.000142 3.8259518 -4.686063 -0.38023028 3.3387907 5.1429734 3.4592683 -0.9326253 -1.0929359 -0.17716695 7.524892 4.3625226 0.31952116 -0.32391155 -3.2588978 0.4095018 -3.4273634 -0.44842818 3.135776 -0.63747925 1.3506428 -4.622627 1.3104732 -0.5757218 3.8902388 3.445413 1.6263703 -0.11865893 -0.8305015 3.9285235 0.64132226 -0.40623274 -0.17025912 -0.54813886 -1.5714896 -1.6998081 4.049536 5.5956864 2.0987244 0.47746664 -0.76709026 0.55628026 1.7710181 4.5419183 0.7302028 -0.45565233 -3.0963209 -0.69108313 -0.99951416 3.7732868 -1.7079142 2.0355453 3.6692352 -2.4386654 -3.0363083 -1.8010843 -0.15583555 4.307468 -3.0883791 -4.6576347 -3.7466116 0.25645033 0.79791063 0.62919515 0.8462059 2.1507077 -0.4933154 1.2024521 -1.5798299 0.39732045 5.453732 -1.2945504 -4.1519403 -2.3292503 -0.5040911 -0.47860712 -0.079160154 -1.3178519 4.358568 -0.0034921244 0.6931993 -3.5570705 -0.16251814 -1.2945004 2.100328 0.94198674 -1.8675412 2.0872493 2.4335048 4.000276 0.57706153 -7.9534416 -3.161897 1.7534864 -2.173865 -1.9470122 -0.81856406 -1.2090203 2.0268312 -1.5105476 4.8929634 0.032683432 4.396656 -0.6381052 0.3682549 0.7232697 3.1684754 -1.1966717 7.354351 5.5980525 -0.33758157 -5.152649 1.3621961 0.6642426 1.9581056 -3.4086328 -1.8324752 0.25041163 3.5776963 -3.8909512 -0.64175546 -2.5591998 4.2131057 0.6252692 3.223155 -2.8406613 6.007361 -1.78023 1.0929652 -4.9581947 -2.0593839 0.4530066 4.138088 1.771851	S-methyl-5-thio-alpha-D-ribose 1-phosphate is a ribose monophosphate and a thioribose phosphate. It has a role as a mouse metabolite. It derives from a D-ribose. It is a conjugate acid of a S-methyl-5-thio-alpha-D-ribose 1-phosphate(2-).
5479543	-1.8147463 9.547345 1.3305222 -14.944034 -2.2137048 -18.27785 -10.295042 6.027004 -12.446339 5.816122 12.34284 -11.016685 2.7968683 4.3654704 2.661286 -8.416098 4.201418 -1.0816497 -16.859282 7.2794065 -15.4731655 -5.1264606 -2.5029624 -14.472666 -4.9151344 -2.1564803 5.8901052 14.460604 -7.2897534 -12.02526 -1.5318067 -7.4193273 -0.16365184 8.120729 2.4992228 9.678372 6.2668705 4.3966923 -2.3249831 10.79637 -5.9413023 0.70705616 1.9596022 -7.5529475 -15.125348 -7.5019307 9.640483 -0.62917095 -4.750495 11.621006 15.824675 4.988943 4.4965568 6.6691523 3.4919612 -0.42297825 4.0771017 -4.358392 -8.641798 -2.5110824 0.31954262 -6.524452 8.926971 9.216349 -6.0968323 8.698429 5.055687 1.2175357 0.049813733 4.7253904 -3.2725475 13.687458 -13.7223425 4.1412687 -6.212477 1.0356259 -9.221737 4.0697665 5.5066233 15.587994 -6.6547503 -3.363634 0.38545126 7.520316 2.6985035 -7.632409 7.181038 1.4111513 15.584417 -0.019625962 -2.459717 -8.65748 -1.6418679 6.186369 0.25294888 5.5777426 -0.72812307 4.114162 -13.648978 3.453861 0.76653105 0.9603522 -6.5720897 -9.271654 4.010942 -4.196101 -4.0201416 -3.3607695 2.1630497 9.31518 -8.788622 -15.823333 -16.210701 -1.8827833 5.5414906 -5.6689596 7.458395 8.703015 2.9859364 10.822466 2.58758 -0.69546765 -8.726567 0.1734969 13.127824 -17.573301 14.210085 19.982231 3.0625095 3.500164 20.433722 0.80481 -15.799988 11.496461 9.421742 -0.8643141 -9.542142 -7.188945 12.105391 1.7094699 -6.8387065 -5.723653 1.9563777 11.757024 23.142664 -22.724794 -0.58898914 5.0755935 -15.260917 2.1393452 12.831046 -10.758543 -21.04232 8.438723 -2.80074 -1.5448502 4.9293346 4.395005 10.074178 -13.227435 -10.944893 -0.036766365 -8.306502 -14.044283 6.233144 -5.7600937 25.339771 8.220549 -8.108474 -4.153223 -3.722961 8.236041 8.480394 1.2713311 3.0063329 -12.406253 20.758165 12.587866 -23.130669 -18.92597 19.099144 -2.453122 -10.086588 5.7131214 10.728659 4.5676455 -12.427392 7.5857368 1.7698343 8.848138 15.571419 4.358938 0.9822886 -12.224012 -4.927813 -0.9608111 6.6456957 3.8482852 1.5936465 -1.0706481 -4.2777276 -15.764902 3.2254894 7.9915695 -1.1851625 -1.8826597 5.9793005 1.3505524 13.286729 7.3738565 3.883513 7.1896944 1.8834016 1.4855709 5.2711735 8.214026 -13.686405 4.716492 5.107478 -2.3548934 4.2736993 -8.419559 -10.348785 -1.1438489 -21.040188 2.854017 6.025468 1.1912344 -7.5398393 4.7943864 3.7552376 13.99099 -5.413393 -4.921349 2.9935095 1.8535316 1.5848241 -0.3570874 -0.8266231 -0.12593688 4.194431 -0.0234333 -0.7504745 -4.674696 3.8738785 -5.6100235 0.5754333 -3.0738738 -12.776314 7.1667037 7.8990126 15.153746 5.310851 2.5122337 -10.036367 -0.16327563 11.115684 -6.5562005 3.4946342 -5.001985 1.427304 -5.8346515 -9.022368 0.9182383 -4.6317854 -0.6900007 -0.3848819 6.672422 8.937665 1.7215409 1.4150896 -5.424136 2.2178233 12.957704 21.20355 -9.056472 1.5090729 9.928088 -3.6813984 -1.4724531 -15.756824 -7.359794 -11.51936 13.815574 14.616996 -0.5145879 5.656249 0.15684175 11.213944 -1.4112344 15.881138 3.348943 14.479093 -11.099023 -1.366184 -12.904702 1.6649035 5.2760754 3.0585866 8.212202	L-685,458 is a peptide and carboxamide that is L-leucyl-L-phenylalaninamide, L-Leu-L-Phe-NH2, which has been acylated on the N-terminus by a Phe-Phe hydroxyethylene dipeptide isotere, 2R-benzyl-5S-tert-butoxycarbonylamino-4R-hydroxy-6-phenylhexanoic acid. Compounds based on the structure of L-685,458 are potent inhibitors of gamma-secretase, which mediates the final catalytic step that generates the amyloid beta-peptide (Abeta), which assembles into the neurotoxic aggregates in the brains of sufferers of Alzheimer's disease. It has a role as a peptidomimetic and an EC 3.4.23.46 (memapsin 2) inhibitor. It is a secondary alcohol, a peptide, a carbamate ester and a monocarboxylic acid amide. It contains a tert-butoxycarbonyl group.
7251183	1.4052106 4.0858197 -1.601243 -1.3762165 -1.505343 -2.3842428 -3.5351863 -0.50386167 -4.181901 3.8144946 4.69425 -4.5684114 0.3392498 3.813232 -0.08637522 -0.7822017 4.2530007 1.3141291 -5.8736596 3.0705814 -2.3387027 -3.098552 -1.7338071 -3.4138546 -2.759698 3.1353047 0.4131146 7.5455327 -0.2153673 -3.4555233 0.08534211 -2.6974437 -0.8830891 3.7350647 6.2694483 2.4952478 -1.1608555 4.0462885 -0.94377756 2.6771772 -2.5556579 -2.0584025 1.4173824 -0.8465818 -3.457075 -0.6170477 1.071617 -0.5412486 -0.88480234 3.4638982 3.6438456 0.74891686 2.9831994 2.3630652 1.4446049 0.6655717 -0.3124688 0.30468637 -1.280086 -1.5590712 0.12607856 -4.0510077 -1.0070895 5.7766027 0.35715964 -0.976779 2.458534 2.4840193 2.4579787 -4.233138 0.41155934 0.52850366 -1.4830298 -1.1994687 2.3809474 -1.6740313 -2.3476853 5.6546664 2.1705666 1.6334282 -1.4052682 -2.1704276 0.6922719 4.6919413 1.9219114 -1.3468347 -0.5101286 -1.2870308 5.9237666 -5.9774427 1.5490236 1.5963906 2.3324914 -0.6756219 -2.6516752 1.740681 -1.7608706 0.64571 -0.15211248 -1.4013456 0.94223464 -2.7465158 -4.7403536 -0.7840878 1.0085818 2.0135946 -2.0253866 -1.718307 -0.92536795 5.152323 -3.0624979 -1.5167409 -3.931025 -2.0330951 1.6099329 -0.38604683 -1.1643604 2.4217339 3.1001394 3.7291243 4.1251574 0.7243374 -1.609201 -1.4040135 4.613822 -8.269172 6.355818 5.226627 -2.6902502 5.0557017 4.655859 -1.6908935 -4.2198834 1.9650751 5.438895 0.87975746 4.5790114 2.1368384 6.6783357 4.3452005 -1.1526856 -1.2141764 0.17932439 3.8714943 3.52097 -4.031539 -1.9617072 4.8900886 -3.1598876 -0.3347275 -0.20713496 -0.7208245 -6.8683825 -0.30987328 -0.9763141 -0.558715 3.7387047 2.6402292 6.505643 -3.5779548 -6.889716 2.6987681 -3.0959888 -3.3039033 1.1701286 -2.3576264 4.441188 4.0127196 -3.3226197 0.7713572 -0.7315838 3.232996 1.5323342 1.442168 -0.66541624 -0.29527003 3.1180525 3.6669793 -1.9176389 0.50853497 0.6963647 1.5199715 -4.1876645 0.35711062 4.4760976 -0.8250506 -1.6205776 0.21275389 1.8817492 2.6715932 2.3009095 3.9585896 2.608107 -0.89970815 -0.32475933 2.9871519 4.218438 1.7890466 1.8670362 1.0400422 -0.1964019 -0.6281045 1.9278907 3.1589746 1.8273953 -0.121621236 1.4676654 -1.7055261 -0.023585282 0.74912626 0.6874099 0.76359415 2.9882812 -4.273407 3.3930395 -0.5134395 -0.52343476 -4.671627 -0.0014944077 -1.3877428 0.5266235 1.3470833 -3.6820881 3.1861212 -5.06578 -0.41591626 -2.8380346 -0.3476136 -3.8526602 -0.44390926 2.430501 -1.2256624 -0.13336283 -1.9131006 0.58238494 1.1010168 4.685009 -0.98179454 -3.2065074 -2.9771771 -2.320937 -1.9987428 -2.1214108 0.62773454 -0.34465343 -1.0636815 0.050333768 1.1968116 -2.0329657 1.1983585 6.108688 1.54263 -2.7441034 1.5434316 1.3682649 -0.45975888 5.8996162 -1.8531879 -3.3683412 -2.4178965 0.03205186 -3.186977 -3.1612246 -0.6716553 -2.082444 -0.18314587 2.4265242 -2.3811445 4.240554 -1.0047176 -2.6119652 -0.955011 0.21320173 1.6606423 1.7113147 2.8367834 -0.9508616 -0.944209 0.4811141 -3.73652 -5.465422 0.8569675 0.13657734 1.2301182 2.7961755 -0.7724316 -1.5241466 -1.8545457 4.902592 2.1301312 1.2300495 -2.1003182 5.6257997 -1.1246191 0.62716454 -4.0646544 2.1824927 -1.3412999 0.95361394 3.4675422	(+)-7-isojasmonic acid is an oxylipin that is [(1S)-3-oxocyclopentyl]acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 on the cyclopentanone ring. It has a role as a member of jasmonates and a plant metabolite. It is an oxo carboxylic acid and an oxylipin. It is a conjugate acid of a (+)-7-isojasmonate.
5280393	0.8031455 1.7558501 0.41730362 -3.1564877 -1.9201571 -6.373295 -0.83801126 2.5010777 -1.784389 2.2708545 3.9923425 -4.0327425 2.3934238 -2.198902 0.16667917 -1.6949207 2.9829595 0.258791 -5.7700734 3.404539 -1.398109 -5.748323 -0.7264143 -7.0728025 -2.0072749 1.7756188 3.6319818 6.382539 -2.8385196 -5.0306163 -2.3761725 -2.5545816 0.6825022 3.7188406 3.2219262 4.8723397 0.5668739 5.4672365 1.358534 5.512678 -1.9315935 0.97979367 -0.12265797 -1.0160056 -3.908889 1.6271284 -0.3520953 -0.4877573 -2.1300557 2.2257652 3.9825253 1.7276247 0.5292226 3.3146708 1.879591 0.17028715 -0.8407215 0.9998765 1.298536 -1.2449286 0.4545671 -2.2432446 0.78265023 3.181107 -3.1107683 1.5242485 1.9710613 2.2410862 3.3912275 -1.1467648 4.1611257 2.8434107 -4.1908197 0.3157007 -1.8553966 -1.9901649 -6.3333416 2.0470393 2.4742036 4.0325356 -3.1307273 -4.23194 -1.3422576 3.912288 2.7253785 -2.5008857 -4.855119 1.4149575 2.483456 -1.3651247 -0.36428905 1.1553899 2.4343348 3.8458562 -1.0665681 -0.35711816 0.95023435 -3.4626858 -2.7529237 -0.2986158 2.1309767 -1.3419961 -3.6020737 -3.06671 -2.4481606 0.10916872 -2.5265522 -1.8865665 0.9618937 3.270421 -0.91996735 -0.879239 -6.112118 -2.028362 1.5680523 -0.6274209 -0.21528696 4.972162 0.59324354 4.6696167 3.3703127 -1.1847405 0.08466166 -3.1598709 1.7734816 -4.843482 5.541207 5.100752 -2.7334015 2.2836967 2.618203 -1.8301895 -5.267363 3.7283282 4.345987 0.382019 0.1759263 -0.4444875 9.114017 3.112737 0.24645612 0.14223517 -0.9705009 3.6498513 4.591675 -8.658271 -3.1701925 3.397536 -0.7135798 0.47659987 0.00963404 -0.40444615 -3.2066011 0.07884029 0.61501026 1.1745845 3.2715278 2.6392627 6.2595096 -2.7813878 -7.1143556 2.0109444 0.7017252 -2.9981077 1.4530898 -2.9277463 5.23696 4.950547 -3.9966671 0.9402808 -0.12922083 4.492716 2.594046 1.975895 -0.7692175 0.6582333 6.644367 3.914807 -2.652473 -3.2635875 3.7019794 -3.163558 -6.388963 0.66247284 3.1333985 1.528194 -5.220582 0.34358817 -0.496436 1.9633094 5.0084314 4.1026387 2.9647443 -0.9044321 -0.75109303 2.0899014 6.207838 1.2677609 1.9181182 -0.8575463 -5.0682797 -0.08143914 1.2055914 2.7027786 -1.3834163 -2.6253738 2.6642466 -0.43948922 2.2700872 0.89250875 -0.14237349 0.8920406 2.6880307 -3.266661 4.6691046 -0.57682693 -3.3622677 -4.6899533 3.1535323 -0.01467672 -0.3629648 6.6550803 -5.455552 4.0725355 -4.9359717 3.0814605 -2.234075 4.17083 -2.1937392 1.565213 1.9403517 2.3072305 -3.301034 -2.3451164 -0.5485444 -0.8497226 2.8011186 -1.9797407 -5.436044 -1.9491725 0.18835442 0.41287243 -1.9240397 0.063677385 1.0342262 -2.0438602 -0.8819667 0.3469202 -3.0104113 0.47692034 5.1656685 1.9908876 -2.4891028 0.34324944 -1.1822344 -1.7269197 4.930573 -1.7114185 -0.28781313 -3.2838087 0.90790564 -5.5778894 -0.6947366 -1.7108934 -1.2729183 1.8902866 3.937565 -0.6091183 1.2869548 -3.5172892 -1.8140684 0.31272852 3.8237672 4.6866117 0.023339774 2.5752554 -2.6696215 -0.9703642 -1.8118447 -0.749065 -4.9415236 3.6680415 1.5867743 -1.0412658 -0.024570093 0.2847076 2.2656405 -0.93621457 2.3905642 0.19672436 4.898809 -1.5723504 0.90404993 -1.6314986 -0.5418004 -3.250288 1.9435078 -0.68523514 3.960692 4.083316	4-maleylacetoacetic acid is a beta-diketone and an oxo dicarboxylic acid. It derives from an oct-2-enedioic acid. It is a conjugate acid of a 4-maleylacetoacetate. It is a tautomer of a (2Z,4E)-4-hydroxy-6-oxoocta-2,4-dienedioic acid.
15558753	5.561665 7.1121526 -1.6520082 -1.972902 -4.057853 -8.443411 -6.28718 0.07062855 5.6650496 9.256947 7.299996 -6.9501233 -4.198388 13.368056 3.6452842 2.7862296 14.216533 -2.8449395 -13.417531 7.8826094 -4.7837763 -14.172758 -11.621382 0.57160646 -9.871457 1.1934944 0.500555 14.510557 1.0651546 -6.522448 1.932312 0.508631 -0.2665671 7.0906496 12.425952 0.5138673 -1.6521585 7.1293745 -5.7692814 -0.9722855 -9.35939 3.6155162 13.201351 -0.61902416 -0.21428749 -2.5204856 3.1653972 -2.04103 -3.7280667 6.64002 7.562524 -6.9182134 6.999087 -1.9107955 3.620386 8.347883 -2.513511 8.327507 -2.653319 -0.6963231 9.003818 -7.507703 -4.7671103 13.173889 -4.500811 -4.2858415 3.4843988 6.7453547 0.45569026 -4.939667 -5.7923574 1.7497747 -6.669963 1.9154937 5.7238865 -5.3095164 -4.2356544 12.904884 5.0623126 5.0501323 -4.0318937 -3.372919 0.4912008 9.238083 1.5951724 -8.976747 7.3484225 -5.35505 13.8587055 -5.4660206 4.608074 -1.6882241 -3.7706852 1.0458531 -5.7435036 5.3659253 0.54411167 1.7930336 -5.6505766 -4.3667183 2.1758883 -9.531328 -11.769411 -0.9586007 11.955592 5.76442 -7.121633 -7.839531 -5.507216 8.915634 -10.900162 3.7851055 8.885323 -0.7845522 12.291451 -7.795254 -2.5330257 -0.6419571 7.7584805 7.540425 3.5214849 3.178349 -7.518841 -2.3176572 9.09911 -13.04392 10.1298275 5.336871 -7.14651 8.961182 1.5847373 4.779031 -11.224313 3.6413207 13.473855 4.447159 7.625313 1.8876559 8.813418 10.026428 -4.7998276 1.1061668 0.99684614 3.7835186 2.5473435 -3.0653057 -8.507178 6.7913313 -6.2403197 -0.8151524 -0.84687924 -0.5266212 -8.680011 1.8699721 4.225488 -0.44836757 9.739387 4.1621575 6.746968 -4.5190725 -8.546563 1.3071642 -7.692731 -2.709543 -11.163444 -2.4327323 15.012658 2.9230456 -9.367452 -5.778132 0.4487815 4.7640014 4.078174 0.024555936 -3.4209013 -2.3301508 1.5294374 9.352814 -1.688634 6.1306386 -5.453579 4.9567013 -11.544945 -0.64791507 4.100152 -0.5541123 -3.0690618 -1.1233904 2.8987842 1.3956311 9.53663 5.382161 4.6543846 -5.5970926 3.4219 4.353307 8.657895 -0.27112532 1.9074868 5.009659 4.5420933 0.8351464 5.1555886 8.562835 7.1770096 5.689563 3.9797564 -1.5614066 3.5033355 8.326793 2.9384084 -0.15132095 -6.358271 -7.30543 1.9919343 3.625358 0.82807463 -3.7144043 -3.184473 -0.17152461 4.780924 -9.05526 -2.8355129 0.3108146 1.285104 -10.391477 -3.4152164 0.86818707 2.8178847 3.3451567 0.9084476 -0.628994 6.5097737 0.62604225 0.20113912 4.1933026 3.2769244 1.2977583 -2.851994 -10.070057 -7.276103 -2.929543 -7.483439 4.2678766 -3.7539563 -3.5058835 -0.9066703 4.8227572 -3.9555762 -7.735052 4.4222207 1.2238787 -3.5866864 4.068134 0.495128 8.297852 4.7939444 -4.8396525 0.21782087 2.247383 -8.356214 -0.4834612 -4.0265913 1.8637623 -5.7410197 -6.2818856 2.390539 -2.0297258 5.5081306 -0.51272345 0.24360475 -0.91582453 -4.456582 6.8914843 11.223035 0.01364094 -2.0616183 -1.4454935 -2.9902039 -6.0705557 -10.27179 -5.4073772 0.8375931 2.851591 0.83936554 -10.582709 -12.972782 -1.8218629 10.664809 3.7665334 1.3289081 -4.1253033 16.296156 2.8400476 -3.2993605 -13.72534 3.7986763 -4.0906143 2.6146574 7.7372484	Diginatigenin is a 3beta-hydroxy steroid, a 12beta-hydroxy steroid, a 14beta-hydroxy steroid and a 16beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
49852384	-0.004370548 1.5183738 -0.08205712 -0.437912 -1.7666909 -5.5453453 -3.360303 0.7416979 1.6938691 3.911903 -0.133492 -1.5330104 -1.0879916 1.9694741 2.7060347 -0.6381992 0.4131152 -1.1177464 -3.2696118 3.4774845 -4.0578947 -5.516037 -3.336231 -2.5976307 -0.56154156 1.6943587 0.11657523 1.8394747 -0.21053985 -3.0299456 -1.0760219 -3.094007 0.76914454 3.0787122 3.6873558 1.3373761 -0.52095205 3.266457 0.13059163 3.0716026 -2.9395869 0.5361326 2.928355 0.23018649 0.78011 -0.6628118 1.4307888 -1.6405753 -2.4913316 3.278098 5.9567995 -2.346828 4.6161413 0.8327523 3.3701453 0.4937727 -0.8760493 -0.6243845 -1.9922177 0.58924925 2.4485455 -3.207287 -2.3055973 1.7512804 -2.2423296 0.004272893 0.012071729 3.7502692 -1.432908 -1.0687208 1.2206643 2.7705567 -3.6952226 -1.5710825 -1.4670362 -2.1905956 -2.937579 1.1486003 0.5974277 3.5460043 -1.6021866 -2.641857 0.8340121 1.3335726 1.4400625 -2.821553 1.3273838 0.8006573 1.4791666 0.18871301 -0.3749985 1.1794926 0.18362515 1.4722953 -2.1398602 -0.2169201 0.1887832 -0.11030945 -2.9729018 -2.7268476 0.88718796 -2.026022 -4.060024 -0.61928034 3.7969863 -1.3539929 0.7182886 -2.7083392 -0.7133801 -0.056519113 -0.9500453 -0.49684256 -1.1319436 0.7029653 5.1439776 -1.5409464 2.1008017 -0.33305264 3.9569159 1.0609574 3.7795248 -1.8774925 -3.1329737 -1.8647207 2.2078185 -3.8990326 5.2044816 1.6938742 -2.4849951 0.8177338 3.3197432 3.0744364 -3.3762171 2.1668968 4.84229 2.69962 1.623334 -0.5929277 3.3569355 3.4663718 -0.1405718 -1.1766653 -0.5639329 1.7458878 4.435461 -1.5783772 0.2535771 1.9112586 -1.4543744 0.8008294 2.397291 -0.6934487 -4.912269 -0.92975223 0.2822925 0.84405583 4.8912606 0.60989285 1.5053663 -0.8289994 -3.8560662 0.76421034 -0.89982593 -0.050575152 2.134365 -3.63514 4.504559 1.5067823 -5.512614 0.044991434 0.5657 1.256665 2.4460397 0.4822176 1.7363718 -0.68844724 0.8991177 2.6955845 1.6399047 -0.20657933 1.5798591 0.95928484 -2.603513 -1.7916919 0.7646556 -3.9125292 -4.848211 0.68327826 0.80090463 1.72519 3.670317 1.6246691 -0.55051893 1.9617504 -2.955406 0.62765235 2.2163591 -0.36449388 0.82854754 0.7635693 -2.0358565 -3.2827597 1.4120517 4.2982 -0.02064721 0.10104576 2.9065914 -1.2750945 2.4399068 3.1657913 -0.10999806 1.2707089 -0.6513058 -0.5359763 0.2716928 0.3473426 -2.9668763 -0.29122457 0.8748828 -3.877849 0.35653126 -1.7961 -1.0954624 1.6362082 -2.5753477 -3.3640313 -1.0593675 -0.05628743 -0.80844903 -0.6609277 1.0373571 3.0992987 0.60091895 -1.3135213 0.8545004 -0.2514834 2.9355128 -1.2708805 -0.95791775 -0.77094716 -0.8282891 -1.117717 -2.18234 0.42581755 0.28239512 -2.9516363 -0.15469748 0.71578133 -3.1343946 -3.1239522 2.4480934 1.3577201 -1.2594857 2.0897326 2.224042 2.1152692 2.2362304 -4.488195 1.4265403 0.30425644 -2.014606 -0.6646509 -1.6780932 -1.4105674 -2.21038 -1.199695 0.9557366 0.4381293 1.1677743 1.4174333 0.6464431 1.4019883 0.8180572 2.7762601 2.440653 -1.6181958 2.7071197 0.24486618 -0.7008779 -0.011069581 -1.2341015 -0.73496336 -0.02189812 0.74423504 2.4182193 -3.2014887 -1.0585707 0.05518271 0.5636169 0.703142 1.3620039 -0.70043105 3.6476147 -0.93111944 -0.70245683 -4.9007583 1.2568268 -1.7933673 1.09837 2.447258	(2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion is a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is an enantiomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid.
138911127	-3.7361884 4.2440476 -0.5069066 -3.6042447 -0.18137814 -16.284187 -3.53597 2.5456429 6.4192414 1.6344773 7.83466 -11.434546 -5.135098 16.704802 10.685349 0.4022944 9.413956 -4.2339277 -22.7048 8.955686 -6.6221614 -14.716447 -3.1737854 -7.061839 -1.2591588 0.6052566 -0.48788324 9.865632 -1.7898632 -4.202651 0.08857967 -0.9659359 6.2516246 6.913081 8.383466 4.1160192 -2.3157647 5.7718296 2.2589662 -2.6035116 -5.42617 1.3950061 -3.3347845 -8.542633 3.9398263 -0.8637444 8.166946 -2.267042 3.7263248 16.778076 8.121992 -1.4398428 6.140084 4.7035694 4.4000874 4.1725664 -9.606087 -0.42088878 -3.948244 -1.6456659 -2.3093796 -5.9441624 -2.2740536 1.9575177 -2.7022376 -1.5516838 3.6270006 5.298347 -2.9384742 2.363773 5.4665675 -1.399635 -5.0871487 2.2407188 -3.4337099 -8.880381 -13.378555 16.519497 9.678125 9.003252 -2.8305662 -8.05577 -2.320613 0.87515163 4.081678 -1.660222 1.6960517 -1.9149866 13.204574 -6.327503 -2.5005658 -7.525436 -1.4899914 -0.5918146 1.6759245 0.12019679 5.3961 1.7835536 -4.411997 -0.28166085 4.6849656 -10.766321 -13.183063 -2.0037315 10.198658 3.1898983 -0.9247601 -3.0536807 3.473501 -1.8163894 -8.592839 1.9736177 -0.08667316 -0.33961546 13.915844 -8.763038 -1.3475335 -1.5185975 7.9758077 11.548637 9.718251 1.5519762 -9.9197235 -5.2055526 10.343896 -14.047314 10.992837 8.304481 -12.368304 4.381203 1.6700559 2.4741585 -13.56318 5.293931 20.986443 9.481104 0.37073895 -7.0094604 10.258584 14.44821 -7.0251217 -3.349375 -2.4952395 7.42901 18.44055 -8.9519415 -4.7190566 5.947403 -10.766762 0.2380317 12.37801 -1.4898992 -19.702816 4.2876754 -5.890593 5.31423 14.114545 4.1463456 5.184436 -10.700365 -9.0029745 2.126509 -3.5968072 -4.3202915 13.2574215 -4.5043206 21.61675 7.572281 -5.079937 -5.2616453 3.2774696 7.8762956 9.6717415 -4.271388 0.07428284 0.1044253 8.063196 4.9550934 -4.016524 4.485873 -1.1897405 -2.7449362 -14.748532 -4.6641946 3.1017947 -5.2985826 -5.068763 2.2404428 0.47205073 1.4379895 7.728529 1.8907671 2.2380211 4.7183814 -8.018539 1.0677279 4.896839 -2.8382816 -2.3488903 -2.8157756 2.2574353 -9.092741 4.826984 8.085658 -0.8892784 -1.3962665 -3.159474 -2.122292 4.1290393 4.3252187 -2.164395 5.765934 -3.5008278 -1.8320272 2.5623155 3.1425097 -0.5617874 5.9866905 -0.55364424 -6.3014684 0.7382873 -9.21283 -5.2517695 1.1848757 -7.096254 -6.1365085 5.93874 -3.5442495 4.9030538 -6.325397 4.865328 9.931564 4.9218073 -1.1531644 -6.726103 -1.6003977 1.2405533 0.91180193 -4.5645175 -5.642984 -0.41290477 -8.189906 -7.606203 -0.21010633 7.199557 -0.6039545 4.7548766 -2.607542 -2.6629725 -0.17948285 2.300788 7.76178 1.1342086 4.210685 -1.5580935 2.0967574 3.228043 -12.221766 0.49064434 -5.1548457 -2.9885929 -7.8491488 -4.2423124 5.494194 -8.176524 -0.16747968 2.3965971 1.8325056 4.2367826 5.49079 6.0080867 -3.6270576 -0.23699905 13.903686 15.1656885 4.2732825 5.3325567 2.791005 5.1375456 0.25552636 -9.888281 -8.5356455 -4.707977 6.559903 9.925098 -9.71072 0.5869738 -1.8781254 13.068989 4.855449 1.3799903 -1.3667961 13.449111 -3.0481365 3.9607399 -10.119129 2.7821674 -4.404393 5.5733542 4.6179485	Myricitrin(1-) is a flavonoid oxoanion that is the conjugate base of myricitrin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a myricitrin.
9427	-1.1463553 5.47827 -1.1563162 0.5631562 1.0145035 -9.423244 -1.4626673 2.8549745 6.873814 0.28873095 0.8371569 -5.515429 -3.6065013 9.394373 0.08269657 -1.7176332 3.9271483 -2.2278676 -14.425907 6.826274 -4.704646 -6.9057894 -5.4370046 -3.4137273 -4.1672993 -0.7781603 0.42717478 3.2710419 0.62554294 -4.087797 0.45866588 -0.11766139 3.523942 4.669755 7.3599787 1.5669719 1.493491 3.8134997 -0.5699809 -1.4604101 -2.9751134 1.4746466 0.054796226 -1.8063943 -3.6034002 -0.025068678 0.6786092 2.1292734 1.1848031 5.1187367 4.8938527 -0.7032486 3.3697913 2.6679351 3.0803025 -1.7723353 -1.403864 -1.8722411 -3.0959904 -1.4513117 0.79520035 -0.9071552 1.8924297 1.6420178 -3.618182 1.0383697 1.3321676 4.0722136 0.2135115 -1.6035597 1.2380425 1.9749286 -3.0747647 0.87805593 -1.5973277 -3.0022647 -4.817713 6.301441 3.4839869 2.7898626 -1.8483926 -5.865018 0.2631944 2.69725 0.20763725 -1.7157152 5.5083714 2.6927807 5.145487 -4.0433564 -2.4522512 -1.9361804 0.8736003 0.95460594 -1.4298664 -0.36091635 3.015499 0.47789463 -1.9128357 -0.17339814 1.2483488 -0.7842112 -7.845689 -0.7038322 5.467978 1.398834 2.1192558 1.5450503 -0.5520294 3.487259 -3.7560341 0.38600418 1.481384 -1.8786035 6.4821835 -4.913311 -0.8953816 1.1603725 5.0598416 5.559961 6.306483 -1.1151655 -9.130037 -2.6506696 4.0498924 -7.0678644 9.471997 3.9147375 -2.5278013 5.292699 3.4448993 1.0883061 -8.365983 7.3963113 13.871974 2.684318 4.680681 -0.8055921 7.2241945 8.771341 -0.84073853 -1.2896612 3.213297 4.1829257 11.814458 -2.9324121 -4.09507 8.631771 -6.624458 0.32086474 5.845452 0.54934883 -10.251754 1.1653457 -1.2642918 1.069832 10.268803 4.171262 6.201698 -4.2231536 -5.8308725 -0.40621486 -8.03157 -1.8754773 2.4896178 -5.315877 14.706039 2.6354926 -4.5700746 -1.713722 1.9629842 1.3705962 7.1375804 -3.608973 1.7776918 -1.7036353 6.2732797 3.3509612 0.7798599 3.4544535 -1.4991257 0.5567076 -3.2497067 -1.0623475 4.149117 -4.059145 -1.1010916 -1.7380786 1.5553373 -2.0693429 6.899039 1.2642188 0.15074414 0.07860464 -2.228579 3.6147661 0.9410221 -1.7446958 -1.6150756 1.1971835 1.3343518 -3.1337447 2.2678406 5.0813575 2.2400956 2.1231554 0.18567656 -3.2330835 2.6099722 3.61915 2.4364467 2.245558 -1.8003023 2.4567137 1.3208016 3.5947955 -0.6657738 2.220519 -1.3606906 -4.0964885 -0.9674423 -5.9146523 -3.221949 1.3349183 -4.100466 -5.463505 -2.731904 -2.2870994 2.634403 -2.3228462 0.46944612 3.2060277 1.4628088 1.6561682 -3.358301 -0.41261387 4.3651686 1.8979133 -2.587547 -1.9474486 0.17300034 -5.5478454 -5.130962 0.8809064 3.5780938 -0.03665056 3.3218083 -1.0935373 -2.7436297 -0.755829 4.333125 4.1259623 0.09192088 1.8175027 -0.018048063 3.6489904 1.0712359 -8.621715 -1.9294322 -0.35911033 -3.477594 -2.753323 -1.5987495 2.5493314 -2.790097 -2.3342268 2.5925612 0.81539 2.052318 -0.44759756 3.0310295 1.1074066 1.0081176 1.5232325 8.3816595 4.7244215 1.84948 -2.2721736 1.1647332 0.8851707 -1.9399425 -2.577501 -1.9048258 1.0576249 4.338262 -4.7809377 -3.6508636 -2.7979586 5.2956667 1.4825654 0.54111 -2.3665698 11.067783 -2.2397654 1.2934302 -7.020552 -0.5646931 -0.57828796 2.2638762 3.0139637	5-fluorouridine is an organofluorine compound that is uridine bearing a fluoro substituent at position 5 on the uracil ring. It has a role as a mutagen. It is an organofluorine compound and a member of uridines.
3391107	-3.2528284 5.511066 -3.2229247 -2.9888577 3.9325886 -6.8772163 -10.854062 2.004269 -2.9480867 -0.19563131 6.5496387 -6.933917 -0.24358326 8.177473 3.4382105 0.030782089 1.7562027 0.108769104 -12.246832 5.791083 -7.0817485 -2.2611113 1.0418141 -6.9161315 -0.018703982 -0.29223555 -2.0330083 6.5412517 -0.41793174 -3.0292785 -0.7556479 -1.1250205 6.143531 4.660855 -1.6605275 5.000367 4.634652 1.7856113 0.98922133 -2.4067998 -3.5870194 1.1433332 1.6177983 -6.454694 -1.2947054 -5.416011 8.518017 -7.1607704 0.029803328 3.138132 6.417847 1.3996873 6.020962 3.2932801 -1.3237869 1.5453651 -4.410071 -5.405319 -6.380728 -0.77938473 -1.2802236 1.3556374 -1.0316097 2.1863608 -1.0896426 0.9702729 0.3189653 0.92805254 -1.3949789 4.5818567 0.97913224 3.840895 0.5300462 0.053537033 -3.80086 -0.6009103 -2.3874087 7.0524635 9.280704 7.169791 4.4364595 -3.8347557 1.1902802 -2.3760319 -1.6476917 -1.4257431 0.0031972826 -0.6375387 9.705401 -1.9090083 -3.7410867 -9.25214 0.35505182 0.9496354 2.1127303 2.2024293 -0.77720064 0.6197707 -7.349412 1.3246323 -0.9410875 -4.346023 -6.2320843 -2.7712255 3.2067297 2.685485 0.69382495 -3.5358748 1.0295082 2.429718 -2.6819649 -4.9870305 -3.1170344 -3.560551 5.7196474 -4.6695647 3.2598836 2.6998386 0.50352067 4.175981 3.5658011 -5.1042137 -6.5661993 -1.943724 7.170642 -4.720514 6.255945 4.692023 -0.4185806 0.29253355 4.5293345 -0.33629066 -8.770226 3.0184155 8.828146 5.5308056 -1.9123691 -5.01235 1.1019194 4.858409 -0.78836894 -0.017687663 0.38212976 2.8349946 8.193135 -9.208638 -2.3295727 1.8739787 -7.1762705 1.4876907 8.54278 -4.3843784 -10.332552 1.1954601 -0.5028943 -0.09102789 6.3518586 -0.07794267 -1.530189 -7.207145 0.6742944 -1.8714029 -4.965893 -1.930092 5.1317844 -5.2359033 11.674215 2.919302 -2.5135484 -3.05661 -1.9173005 -3.309067 9.303696 -3.3874042 5.9689665 -5.471596 2.7631822 -4.1585827 -4.910779 1.8431439 7.192492 1.3873678 -4.487905 -3.7428906 7.1253724 0.096089974 -8.307072 3.2342658 -1.9072084 0.35850173 10.978428 -2.6490352 -1.7530693 -2.8403578 -5.7401056 -3.7354891 2.0108676 -3.1977959 -1.9517069 -1.9608569 4.4934635 -8.919793 2.8513465 1.4550408 0.381147 2.2653928 -3.1216047 -2.1337295 6.8590455 2.2643304 -4.66467 9.045517 3.9045465 3.882013 7.112248 2.665184 -3.2047565 2.928133 -4.0762296 -2.6605663 5.4528704 -12.752364 -8.226041 -4.0908546 -5.549398 -0.2217226 7.5755053 -6.519675 3.629461 -4.510574 3.2373967 11.265124 3.4932709 -3.2505505 -2.7466087 1.7146052 -0.89645237 2.4068508 0.7960511 1.8450098 0.62480694 -6.9250712 -2.7417724 3.808609 -1.2990649 -2.3617225 6.3441706 1.4599422 -6.012128 0.7986587 1.3161796 5.767676 6.5916104 -2.8113043 -6.9701505 -1.4477166 3.6087594 -4.175001 1.8892982 -7.1628313 -2.1177185 -1.0920857 -4.7713757 6.1145988 -8.624136 -1.8937745 -3.647667 0.5841974 0.19801784 5.043222 3.9574854 -3.269998 1.3573537 8.587851 13.669689 -6.3915153 4.0288997 6.1707706 -0.832219 -0.7940972 -8.361664 -8.206554 -5.5366726 7.236432 2.2555542 -1.2017475 4.519867 -3.2084303 3.2174814 -2.7054503 1.2586882 4.285356 5.936112 -4.4039173 4.266038 -2.602969 1.1666769 3.4858632 0.31041762 3.8750772	Quinoxyfen is a member of the class of quinolines carrying two chloro substituents at positions 5 and 7 together with a 4-fluorophenoxy substituent at position 4. A fungicide used mainly to control powdery mildew in cereals. It has a role as an antifungal agrochemical. It is an aromatic ether, a member of quinolines, an organochlorine compound and a member of monofluorobenzenes.
70678823	-6.463545 9.885077 4.646662 -1.5712465 0.42598036 -31.067781 4.3878956 -1.9226074 18.760109 7.392229 -0.6018348 -6.9644217 -15.976296 10.466815 8.498302 -3.1050365 9.493295 -15.080324 -38.149 17.509153 -9.98455 -26.289114 -17.645363 -7.0046086 -13.687632 3.574373 3.9876556 10.28097 3.125256 -10.7600975 4.653181 -3.4181654 4.0617714 14.282339 27.20842 0.48986813 -8.496266 16.393736 3.277177 0.5282974 -16.701149 7.430559 -3.2074504 0.8061807 -4.8686624 -1.5698298 -1.8212636 10.822622 -1.0021951 34.144684 11.700447 -5.265854 16.914885 1.9536121 25.875769 0.87172693 -6.7539926 17.111427 -6.024548 -2.77587 7.673902 -11.075051 2.51635 8.860531 -10.940836 1.0059371 8.274841 7.287603 -0.64570653 -12.102823 0.959579 6.7909904 -20.055172 6.7829943 -0.5931984 -11.342424 -29.152706 17.087738 0.24560207 4.9383593 -18.42637 -11.083932 -9.129929 5.8243527 9.807637 -5.1476774 13.425948 2.763013 13.076532 -5.058984 -3.6337411 0.49696514 -0.74467444 7.0542016 -4.3350964 -6.374172 13.691585 4.540176 1.6847413 -6.763178 16.416456 -3.078452 -21.651945 -0.818036 15.536473 6.4782486 -3.8088658 0.64655143 1.5595882 9.272616 -13.365839 9.874913 4.881831 -2.492953 22.978273 -15.9146385 -5.198134 9.836458 16.11402 12.511413 13.824787 5.7248607 -16.085089 -6.3398347 11.585004 -31.397726 28.046938 12.810914 -20.889227 13.3883 0.0065723695 7.3697524 -22.421833 28.349442 33.43535 6.639329 6.889763 -6.186462 26.19418 22.907616 -12.55472 -1.3110111 4.462684 7.050642 33.745884 -12.191832 -12.1602955 26.204483 -20.997484 2.3467479 12.428965 6.8620048 -15.701506 7.8010454 0.36489516 6.747417 29.535553 14.983442 31.722193 -8.33387 -30.104004 2.3269324 -14.197226 -0.62574834 8.98631 -4.0578475 43.412994 13.963783 -19.501026 -0.62322706 13.683189 19.446672 12.168715 -1.3994801 -5.525259 -0.20027788 20.541147 21.558273 -5.6209803 -4.211639 -17.274683 3.1681538 -16.010408 0.6785953 0.7590006 -6.460125 2.5399466 -11.401854 5.9635105 -0.93834245 10.796548 8.628871 5.1050906 10.3602 2.6820695 9.796541 3.309691 1.521811 4.0689955 3.910557 1.0116293 -2.668863 8.746681 22.492588 7.4823074 -0.8360444 -2.8669963 1.6574925 -0.47932386 11.78383 3.1413004 -4.803851 -11.389016 -6.1546693 -8.2147875 13.940538 -2.6942375 0.40717393 6.4071465 -8.440781 -3.0720763 -0.31432876 -1.6858624 14.988771 -7.0328765 -14.798122 -15.354258 5.801318 6.592248 8.447844 -0.43333876 4.096896 3.4741163 1.7012293 -3.9407642 2.5019593 15.553265 -1.854737 -22.524168 -10.50507 -4.8372674 -0.7166939 -1.4662395 -4.619124 13.116101 3.8482625 3.8042803 -11.099429 -4.475428 -5.178823 6.3764334 5.468545 -10.243544 10.873743 9.279454 13.128732 1.000207 -22.436169 -8.982709 7.2775936 -11.72261 -9.047903 2.4773154 -2.7908874 2.8917332 -5.006501 10.617571 9.62923 17.407316 -3.5978413 1.885272 -1.2792567 2.7054367 2.1312606 23.216887 20.284798 -3.758998 -10.136536 11.647296 11.038398 -1.7377017 -3.8884134 5.1893573 2.3458703 14.981193 -14.221172 -9.58693 -6.34745 19.76829 5.4405537 8.648645 -10.998991 27.56997 -4.093242 5.4125423 -25.237757 -4.6236215 -6.3489943 12.732215 5.8513165	Alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is a branched amino tetrasaccharide that consists of the linear trisaccharide alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-D-glucosamine in which an alpha-L-fucosyl residue is attached at position 3 of the glucoamine. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
5280862	-2.993587 2.11332 -2.026743 -2.499192 0.9357443 -8.813845 -5.347977 2.6929965 -0.59609324 0.7954403 7.989289 -9.2135935 0.016769648 13.1222105 7.649037 -0.55751926 5.4569707 -0.12634803 -12.192072 5.810692 -3.7789874 -6.117052 0.5290208 -6.084819 2.2721586 -1.3242412 -1.5277475 7.802396 -2.9260676 -2.0385835 -0.20848453 -1.0099896 4.715529 3.5444438 0.9368676 4.2907324 0.54505235 1.8565397 1.5585513 -2.280199 -0.71877515 2.3155031 -0.8871246 -7.2285714 2.7389486 -2.8778064 8.537027 -4.3702393 2.4689982 7.75878 6.2535534 -0.115875214 2.4685462 4.6222315 -2.1042674 2.2707143 -6.2025266 -5.0325255 -3.59298 -1.4468787 -3.6854596 -2.4643412 -2.0851524 1.3961611 -0.63543355 -1.1035209 0.7958366 1.7980084 -1.7772124 5.126208 3.5436509 -1.3790052 -0.49751264 1.6916496 -2.774039 -4.888475 -7.2008705 11.68221 8.210779 7.6509256 0.79662675 -5.13429 0.042078376 -0.4036023 1.0729948 -0.86971307 -0.46813262 -3.1781447 10.665505 -4.2120204 -1.5480416 -7.6728287 -0.3204422 -0.2625965 2.393894 0.77418745 1.755305 0.21983491 -5.27531 0.53218627 -0.8486068 -7.8301215 -7.7016587 -2.6679993 5.790957 2.5816643 -0.015732009 -5.2187862 2.965563 -1.363124 -5.4360642 -1.9310708 -3.3966055 -0.57487726 8.013988 -4.723451 1.9155239 -1.9078437 2.892094 7.692138 4.2842517 0.6203417 -5.352072 -2.8972213 8.664218 -6.90107 4.713245 5.957375 -5.32428 2.0112262 3.4548917 1.858081 -8.150146 0.73447263 10.612139 5.676627 -2.0078502 -4.0284624 3.3800037 7.967048 -3.3071265 -2.301506 -2.5944011 5.886828 11.380794 -6.621592 -0.95664436 0.66851103 -6.3416996 0.3570576 9.272863 -3.6758325 -14.420548 3.1970534 -4.7602286 3.1030943 6.021044 0.86333084 0.26731822 -8.876243 -2.932702 0.18816036 -1.8527607 -3.9030774 10.606406 -3.1816134 11.686254 5.218736 -2.1554813 -4.7798595 1.0422019 2.829735 6.848636 -2.538451 1.8952682 -1.5203091 4.773128 0.3368249 -4.7173867 3.1270592 5.005015 -1.9012183 -8.91816 -3.4883895 3.9576125 -2.1008296 -6.3392153 3.5607 -0.6073662 1.525388 5.827444 -1.7593957 0.7059629 0.3747733 -7.244119 -1.172163 3.9877048 -2.240468 -2.376953 -2.5785513 1.573824 -9.106103 2.3045936 2.9358156 -0.56917804 -0.63909847 -1.4780461 -2.060001 5.075489 2.2816439 -2.5533705 6.3009067 0.37591136 0.04782623 4.260786 1.8166529 -1.3742694 5.049978 -1.8757706 -4.3829813 1.6211653 -8.961591 -5.987539 -2.6064465 -6.224562 -1.5274248 8.594835 -3.123936 1.8457979 -5.4632244 4.036012 9.871508 2.689615 -2.4755023 -4.512559 -0.6189958 -2.6863375 1.2125607 -0.42966223 -3.0722 0.61371315 -5.8252645 -4.9295774 -0.2149106 2.1612458 -2.078426 4.120064 -0.8948556 -3.2795525 1.7065693 0.39044493 6.1130114 3.903506 0.3801381 -4.0446534 -0.99742526 3.061962 -6.2411547 1.4562322 -7.1373167 -1.0492687 -5.5300045 -5.7592926 5.394866 -7.9091454 -0.573511 -1.0591221 0.655182 0.6391791 5.6964254 4.558883 -3.1912327 -0.5968259 11.159102 10.3373 -1.6440272 4.9940047 5.286305 2.7031033 -1.2596895 -9.334134 -7.470558 -6.0077553 7.301698 5.5507092 -5.2982473 4.2467127 0.26371634 7.7199926 2.0532246 0.8020787 0.79382545 7.761087 -2.357612 2.3799572 -4.717528 2.3380873 -2.537143 2.305461 4.4710875	3-methoxyapigenin is a trihydroxyflavone that is apigenin substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from an apigenin.
11272874	-4.293461 7.7299714 -4.012662 -4.333413 0.3136726 -11.621312 -5.8916864 5.6727934 -3.3463163 6.02563 7.837716 -8.093099 -0.9382881 6.9176717 3.3771741 -3.4635377 7.897657 -0.0820553 -19.031092 6.44777 -8.516435 -12.505374 -3.2875419 -8.834665 -2.090434 -0.081564076 2.064867 12.926671 -2.4359243 -9.811397 1.1661853 -7.551174 1.9604304 7.3266187 8.224646 8.139717 0.93955064 7.735144 -1.7550049 4.4983034 -6.7801867 3.0513265 2.750548 -5.1200495 -6.4373965 -6.9594603 7.129173 -1.861452 0.115040205 11.816542 12.060878 1.448064 9.556779 4.7277546 2.6780972 -0.48974898 -4.48446 -2.768425 -6.3430614 0.48818305 0.9150641 -3.8145528 0.1821201 6.9825244 -3.7810767 4.850376 5.009817 5.543178 2.6219203 0.01956734 -1.2265213 1.5844964 -11.096909 3.3872015 -2.18318 -3.8615894 -11.998413 12.353837 6.549112 11.545238 -5.6830196 -6.1681995 1.7673714 5.274202 1.6947999 -4.986139 1.8178779 -3.6798282 13.064368 -5.5201945 -2.8203652 -1.4118779 0.4119774 4.3275776 -3.5535886 1.2244033 3.6472018 0.96671224 -3.4876823 -2.7757537 2.2443714 -6.3157845 -12.2099085 -3.287 5.7946506 2.6497793 -0.745611 -7.505034 0.7249445 5.3789554 -8.47049 -3.354782 -8.570915 -3.7162106 8.669067 -5.8904524 4.277093 4.9727087 4.8709197 9.189459 6.2322187 -0.4515787 -7.6254125 -5.293194 12.136323 -16.298592 15.989975 8.389558 -3.618866 6.564973 11.174579 0.79561687 -14.646233 12.305552 14.005899 3.7941904 0.02825182 -5.866198 9.557266 12.018741 -2.840273 -3.2115757 -4.0352316 7.564044 16.707882 -10.768897 -3.565791 9.899996 -12.668128 -0.7793589 11.7082405 -4.205254 -18.81127 4.8023643 -2.7807972 -1.7280632 12.894375 2.3408704 9.42227 -12.239202 -13.327744 1.323638 -8.6964855 -4.1254334 8.9585285 -3.8259206 21.66249 11.62343 -11.843813 -6.3895535 1.9925594 7.032544 10.053031 1.4338471 -0.7987131 -5.614747 9.328668 7.30543 -8.322941 -3.364637 5.491014 -0.9958784 -10.440637 -0.89674354 4.2579665 -2.095924 -7.0646653 3.2106628 2.314008 1.470627 7.7507486 2.765025 2.5459418 0.94262165 -4.5016575 -0.95396215 6.0138125 1.7978238 1.61281 2.424692 -5.1562276 -13.188985 4.0087147 13.011088 0.24515855 0.72188264 2.3079832 -1.5557345 6.776926 4.98047 -0.12985829 3.3884566 4.207403 -4.833201 2.7865152 3.3607318 -4.274971 -0.7747171 -0.06913264 -5.2831683 1.4156466 -5.4370766 -10.448371 3.2810915 -12.831136 -0.30059922 2.2473662 -0.5677516 -2.3147526 -1.0315511 2.8054326 8.423038 0.95873356 -2.5309663 -3.643707 0.54615444 2.5908916 -2.6915195 -4.1657715 -3.960042 -2.2270288 -6.082428 -5.2025833 -1.0683933 4.1423817 -2.7126303 4.5302606 -1.0772165 -7.32557 0.8336713 9.0097885 8.621023 -0.20963842 2.961278 -4.5025454 0.9457965 8.999771 -9.852487 -1.0322825 -4.706848 -2.9943333 -7.5008364 -6.9942837 -1.6972848 -5.7478704 -1.1478554 0.94183636 2.93188 8.186063 5.369189 3.0265174 -6.048783 4.119629 8.899338 11.5416565 -2.1992104 1.8912452 3.8501472 3.39042 0.6044603 -16.236494 -6.7902308 -5.0509806 11.223356 9.658422 -4.9072847 2.530737 -2.818694 11.7932625 1.03635 6.508409 -3.831469 13.500088 -3.4612973 1.8420241 -12.658129 3.8306441 -2.1059542 0.6597444 9.272359	Antimycin A9 is a benzamide obtained by formal condensation of the carboxy group of 3-formamido-2-hydroxybenzoic acid with the amino group of 3-amino-8-butyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl phenylacetate. It is a microbial metabolite isolated from Streptomyces. It has a role as a metabolite, an antimicrobial agent and a nematicide. It is a member of phenols, a member of formamides, a member of benzamides and a macrodiolide. It derives from a phenylacetic acid.
46931130	3.119283 10.189016 -5.0695453 -18.801886 -7.9334354 -9.109774 -5.711056 12.949642 -6.7679553 18.609346 16.710619 -12.112513 14.286801 8.652759 8.5988035 -16.068188 11.239023 2.7778635 -30.28103 -10.838223 -0.2509889 -13.578675 -12.211456 -20.879768 -11.41461 -1.9756916 6.0007515 37.336304 -12.260675 -14.758981 -4.483991 0.58971757 6.707325 5.776891 23.865973 11.162468 0.2111552 12.9657545 0.22126938 -1.2001112 11.007681 -6.563867 -1.7849047 -18.291756 -21.567688 8.664921 1.4751924 3.6904807 -3.120503 9.986937 18.879417 -8.901363 19.928444 21.082064 15.0026 -8.352408 -7.919412 -6.8784575 -5.0518456 -17.32952 12.096683 -15.609395 4.5667725 27.876127 -9.773152 9.123123 6.104915 -8.67979 20.531193 0.02867958 11.562725 11.0558 -28.767532 7.343994 -6.3322415 2.8497343 -16.992096 7.5221305 9.473528 -10.703121 -13.870652 -0.46318057 -7.0246058 9.214443 2.6644492 0.23118117 6.202097 -4.7371945 17.196352 -6.679054 -3.641124 7.8071513 22.885788 2.5288565 -2.0169265 -0.80972356 16.423029 -1.0161495 11.406453 -3.3243906 10.285809 0.8817706 -18.51906 -10.565446 -12.105218 9.539972 -1.2815824 -4.185772 15.016462 13.44115 -10.759771 4.9995103 -25.454248 -3.4391615 -5.0266786 -9.024857 -11.18355 6.927696 13.786661 27.186407 22.407503 4.205857 14.071553 10.369411 4.5995307 -35.897972 22.49562 22.533148 -4.505936 22.252546 14.659079 -3.9780955 -22.821796 15.290768 24.237053 -6.099416 1.3528293 8.174492 43.525173 21.777237 -15.602472 0.73630935 -3.7420917 17.271767 16.31148 -54.003883 -6.605982 11.826745 -34.14817 6.1081457 -9.847449 -0.5238221 -37.54041 14.7097025 8.413522 -2.4515605 16.592966 30.718504 38.66421 -15.424219 -33.430454 9.370973 -10.231452 -20.391232 7.543529 -3.5949721 7.4729214 23.069519 -17.797615 5.1996527 11.539979 25.314037 -1.1246032 7.8324113 -14.716766 -8.721511 30.426723 20.28705 -11.177176 -12.963785 -0.78811574 0.5202235 -17.907795 -2.2581093 21.645737 7.7852097 -8.941532 0.18179518 1.0393057 4.265236 2.29577 31.620802 11.53454 -10.249794 2.301629 5.803357 17.720343 1.0788808 2.6155527 10.279864 -5.5436273 0.2160354 14.081482 13.540413 -0.9120066 -4.6017866 5.5413322 -8.457566 8.314168 4.4412823 -13.797438 8.864467 0.5493049 -21.096128 9.526128 -5.5307016 5.955871 -0.8153875 22.54077 -4.582207 -3.1486125 20.52086 -16.46505 12.001591 -29.314095 11.9723215 -10.185748 6.979894 -1.4952413 6.074826 3.0893533 7.056057 -11.252349 -13.44071 6.6136694 2.6314726 11.309752 -14.305037 -11.533966 -19.538239 -3.4189162 9.771556 0.7824121 -9.707053 -2.4953187 7.9087 -1.8744032 -1.4246582 -7.1200066 19.380531 7.958975 -2.043895 1.9140775 3.3250387 4.5890365 -5.892908 11.81152 -16.884954 -8.145588 -5.7322693 -4.871359 -24.795609 -10.49468 -0.2083672 3.5379012 14.76665 10.8693905 6.687884 10.412239 -7.7378607 -11.488098 -4.313551 11.869916 3.7972746 3.1629133 19.721077 -2.9678695 -1.7348065 9.990308 0.32556078 -21.666567 20.340527 -17.12164 -5.205019 15.224382 -5.8172846 -1.9845515 -5.360683 24.370901 16.744755 19.480145 5.8586216 12.591094 5.1550527 -0.7285646 -14.226001 3.1609988 12.043875 8.0598955 6.6336637	Trans,poly-cis-decaprenyl diphosphate is a decaprenyl diphosphate having (Z)-stereochemistry in all but one of the double bonds. It is a conjugate acid of a trans,poly-cis-decaprenyl diphosphate(3-).
44263329	10.123564 9.086475 -0.51879567 -9.937388 -5.5175185 -7.603332 -9.966728 4.1686363 -4.960641 14.42237 10.75165 -13.514556 2.0158305 9.94611 1.2823734 -2.4288864 10.330884 0.5272394 -13.623648 5.4003034 -11.936582 -10.786232 -10.197076 -11.956262 -13.832136 7.402821 2.8533776 26.717424 -6.1628714 -10.924501 2.072323 -2.3528378 -5.587062 11.104612 19.5653 3.6271427 -5.3331785 13.355296 -8.320357 7.147175 -5.0730295 -5.556915 13.830372 -1.2013587 -11.109419 -4.557075 2.3140783 1.0118754 -2.6741433 10.078732 12.805984 -2.5067964 11.334937 3.837154 5.992382 0.067844905 2.5315645 5.8272533 -0.041391388 -3.4805684 4.72121 -17.6071 -2.9912994 24.223963 -0.059720665 -0.4960463 2.8916378 1.5856926 8.364223 -6.5993056 -5.1758857 4.1629443 -11.382298 2.0498037 1.2613044 -4.5357027 -5.958195 16.737705 6.115824 6.7944865 -9.562786 -0.18149446 0.66563267 14.556427 5.0154457 -8.222055 6.013734 -3.7444024 24.546982 -10.330694 4.814334 3.5372143 2.5909667 2.134487 -2.9251738 4.8224444 0.029404901 1.8828367 -1.3336675 2.8517163 4.121949 -6.474459 -12.374596 -0.13095725 -2.5274713 9.045179 -9.122554 -8.399257 -1.6209134 15.136945 -12.139487 4.919801 -5.171469 -0.6397363 3.7124977 -5.074231 -3.1171684 2.8904834 11.8142185 15.888594 13.405305 5.4343667 -5.2441444 -1.3756696 10.543644 -24.530228 16.349003 13.095408 -4.8215623 11.464653 15.307733 -5.3907514 -13.8901 4.85882 12.122487 -0.6923375 6.3128176 5.92988 18.78903 6.9728026 -12.368615 2.352798 0.35826066 9.279014 8.757056 -19.99443 -8.928186 12.430938 -13.556121 1.5937215 -4.5579276 -3.578693 -14.330265 6.8219357 4.2064137 -1.8835093 7.1975856 14.619946 18.746134 -4.5227194 -16.150671 5.0140715 -8.664672 -11.76269 -7.163491 -0.9219827 10.710937 10.7344675 -8.448345 2.9504738 1.0236516 10.694596 -1.9439307 4.6169143 -4.68408 -4.604534 9.641558 13.123004 -12.111041 -9.14109 0.64489174 8.284997 -8.249991 0.28622174 12.644899 3.82959 -6.52939 0.16623129 7.206225 11.977885 8.706 18.313953 2.897208 -8.788046 2.6572928 2.3389413 9.272197 6.1851153 7.428359 7.3691792 -1.0586106 0.7464426 10.560822 10.902171 4.442275 -0.6134196 5.5989695 -1.6141785 3.9374278 6.6861286 -2.557117 -2.9467626 -3.9482105 -14.37259 2.0599892 1.210969 -3.0785947 -7.00893 7.246645 -1.9231918 2.7004352 1.2341957 -9.3501 4.5245843 -15.545957 -4.6653757 -9.484742 3.0198905 -5.9214516 14.119595 1.5983114 0.17426224 2.0513854 -7.3570805 7.033756 4.8366446 13.685398 -0.2114893 -3.2143688 -10.041077 -8.779328 -1.5950359 0.7149276 -0.9339552 -4.153585 3.5293782 -1.3036351 3.0970128 -7.870125 1.0582173 8.378117 0.98178536 -2.8479245 2.4288242 2.1546254 5.4409175 11.404078 -10.009678 -3.9446604 -0.7980986 -3.897832 -2.0511525 -7.220664 -4.2957544 -0.9538156 -1.3954456 4.2683287 -6.6530504 11.987899 -3.0929976 -6.905592 -6.395591 -2.7831857 9.932 7.7587767 5.3910737 -2.8354554 -2.3978841 4.6343756 -11.974793 -17.348745 -1.2154075 -3.5514138 0.11449841 7.2338433 -4.2241726 -11.380205 -4.875169 14.845671 9.142477 11.188789 2.9675384 17.70827 0.131527 -1.8998795 -18.26975 4.9223022 -2.4588895 3.228852 10.064305	Episteryl palmitoleate is an episterol ester obtained by formal condensation of the carboxy group of palmitoleic acid with the hydroxy group of episterol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an episterol and a palmitoleic acid.
5716901	1.9880921 5.0470734 -1.4647028 -2.4586844 -0.89531803 -2.58944 -3.6266336 1.0571481 -4.75558 4.2928114 5.151399 -6.127826 0.1095559 3.2816215 -0.5212932 -1.8301061 3.882378 2.7025268 -7.335269 2.6428056 -3.0811546 -3.826042 -1.9687717 -5.5813093 -3.2022865 5.346743 0.56243336 9.107295 -1.2401817 -4.6118956 0.30541542 -3.630424 -0.781728 4.9093776 7.3918195 2.955574 -2.2792768 6.6809483 -1.6247528 3.5268695 -2.4637434 -3.4884188 1.8153771 -1.0769327 -5.8421116 -0.26123017 0.31501952 0.39990193 -0.9967842 4.2055593 4.538687 1.4007055 4.07824 3.5038817 2.0388741 -0.84952855 -0.06441948 -0.006302893 -0.90990293 -1.95527 0.046373516 -6.0455337 -0.5196944 7.6840677 1.4951768 -1.30443 1.9567442 1.9342203 3.1224911 -4.7739935 0.54773176 0.46215305 -2.2144454 -0.16969961 1.9133532 -1.8252432 -2.1715555 6.294086 2.4768622 1.438046 -2.74037 -2.414965 0.79733294 5.747526 2.1429694 -1.2343389 0.48178422 -0.64160705 7.957601 -7.136851 2.1566045 3.4105499 3.6184816 -1.1198257 -2.4174287 1.31336 -1.3325422 0.487365 0.8561282 0.42076874 1.7452868 -1.5880183 -5.517131 -0.74327624 -1.185668 3.3380752 -1.5837883 -1.2478659 0.2506037 6.9191046 -3.8130429 0.019126683 -5.1576123 -2.2574992 1.7309823 -0.5529985 -0.9978587 3.2366939 3.892603 5.874004 6.07862 1.6347787 -2.6587925 -1.2116594 4.9700675 -10.699334 7.3793764 7.1015778 -2.3001447 6.440545 6.941558 -3.1707141 -5.0183406 2.2462945 6.76136 0.25562 5.56555 2.8466647 9.0175905 4.0125656 -2.5574791 -0.5509167 0.33579698 5.0103006 5.2161813 -6.912818 -3.110085 6.6712484 -4.720547 0.26478377 0.15596423 -0.8378637 -7.999835 0.27583954 -2.0651743 0.2184145 4.7361217 4.7922435 9.155257 -3.553208 -8.944635 2.9414575 -4.234734 -4.527913 2.6567736 -2.0115306 4.933646 5.757497 -3.7268355 2.5399475 0.09409134 4.4106145 1.051457 1.5679069 -1.5077571 -0.5357225 5.4568524 4.525624 -4.3102274 -2.3794124 1.0948455 1.7226126 -4.7676454 0.7562711 5.9110775 0.4713602 -1.7407559 0.28501916 2.847202 4.669771 2.4952936 6.8915606 1.6211854 -0.92063 -0.57797754 3.043804 3.6657534 3.3185995 3.0340164 1.5137078 -1.5283283 -1.0381013 2.6362617 3.5620966 2.1440594 -2.0249588 1.3026369 -1.571729 0.13513671 0.5817474 -0.32749775 0.9862994 4.0594425 -6.2349024 3.543172 -1.2003572 -2.1059384 -4.9527006 1.7863975 -2.1992986 -0.06646872 2.5783672 -4.8079767 4.0954466 -8.64173 0.14758456 -3.9907298 0.04790429 -4.7537646 1.4638286 2.0808346 -0.8394779 -1.2437439 -2.9781442 0.40837213 1.1349901 6.921035 -0.6895101 -3.6050563 -2.9697204 -2.4631808 -2.9708889 -1.5906022 0.02481106 0.25034225 -0.21015197 0.9228989 0.6219922 -2.5384154 2.8903728 6.8237853 1.2771335 -2.7625585 2.6251333 1.5943006 -0.93029976 7.323887 -3.6667588 -5.200093 -3.5787296 0.37318155 -4.4820147 -3.1231203 -1.5250368 -0.86613667 -0.11161657 2.451981 -3.9546428 5.555835 -1.8041618 -4.0660915 -1.418657 0.64181983 2.190773 1.5822358 5.1510696 -1.62383 -2.0877929 1.8198813 -4.739145 -6.3333592 0.66385007 -0.5040892 0.44985753 4.5343843 -0.12982187 -1.4200416 -2.178327 6.3407354 3.838708 2.6939979 -1.3141582 6.519173 -0.7929553 1.5444283 -5.293962 3.5401936 -1.474846 2.1252415 4.487035	(9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid is a carbocyclic fatty acid that is hexanoic acid substituted at position 6 by a 3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl group. It is a carbocyclic fatty acid, a monounsaturated fatty acid, an oxo fatty acid and a member of cyclopentanones. It derives from a hexanoic acid. It is a conjugate acid of a (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoate.
53355790	4.049263 2.7788873 -3.2254643 -5.6124334 -6.9891276 -1.5323186 -4.5149283 4.2269387 0.05283317 10.614728 8.415945 -8.841955 2.1970725 12.171294 3.813052 -4.820271 13.841433 -0.9180871 -13.967064 -1.4120054 -3.259244 -11.775059 -5.719738 -6.904265 -7.8938117 2.4777565 2.5114417 20.870607 -5.233069 -9.162697 -0.33577436 0.16240256 1.2825822 8.581719 11.433998 4.6252494 -0.20485428 5.221152 -5.768254 1.7516022 0.16142765 0.25695908 9.311174 -8.406574 -8.192251 0.10521701 2.6002798 0.46982068 -0.9180791 7.015421 6.9954057 -5.0929446 9.312906 4.796932 4.679966 6.416316 -0.92401314 1.6885319 -0.65914005 -4.5029726 9.192899 -9.252933 -0.42751738 14.16058 -3.9634657 -2.7548645 4.632601 3.5336542 4.9148607 -2.2899323 -0.96392006 4.9047675 -11.754022 0.75767577 2.0214088 -1.4958067 -3.4980776 7.258271 6.404447 2.1546357 -5.0532947 -0.29119444 -0.05362819 8.464613 2.4063337 -3.059977 4.3216825 -3.5030375 12.493819 -5.346553 0.11456412 0.8139734 4.1669126 1.9655337 -0.13126755 5.581743 3.4362218 5.4305606 -1.8754933 -0.58733225 1.3628122 -7.2598743 -6.992512 -1.683924 1.3701586 5.0837016 -5.8790417 -4.428168 2.9689882 9.895715 -8.862722 2.6602285 -7.9202423 -4.3351474 1.4949486 -4.574525 -1.3365039 -0.6015141 6.4445786 13.263335 6.9881897 3.272234 2.2122693 0.049617767 4.822298 -16.250555 10.934292 7.204497 -3.0980382 13.082013 6.6513777 -2.2513142 -10.546094 2.8414261 10.684671 1.2329899 0.9306219 6.9162526 16.513393 10.271162 -10.732377 -1.5422144 -0.8803592 8.536783 6.2881017 -19.236362 -6.941937 4.912197 -11.638025 1.3659071 -6.045306 -4.4116783 -16.279654 6.656311 3.6560707 -1.8640181 5.756941 10.504032 13.4712105 -7.3041973 -9.40625 5.23082 -6.0551276 -9.607919 -5.190504 1.3352883 6.5749087 8.71451 -7.8926272 -2.035543 3.3770921 11.346874 -0.9443278 3.0819998 -4.9746547 -5.7769637 5.835597 11.990223 -5.230606 -2.8481812 1.0224304 1.5158514 -8.548443 -0.8850885 7.864545 0.60132563 -7.4439616 3.7535517 2.567409 4.2349734 5.244938 10.939968 3.9655468 -5.9657564 4.851713 3.3260937 6.32229 -1.8212998 1.9871548 4.328117 0.086576544 -0.73098177 6.647319 8.35695 -1.5916486 0.75764567 4.0322404 -3.6876378 5.3463097 3.143508 -0.22808245 3.678694 -3.2337363 -8.605014 3.7800968 0.37767178 -0.0043149656 -0.47664726 5.6935654 -0.08197713 4.3313246 -0.15142407 -7.036724 2.467457 -10.856007 -4.274507 -3.4057295 3.284712 0.8230069 4.581404 1.3444576 3.9173346 -0.10665798 -7.3624873 3.0728488 1.8965927 7.187645 -3.9642756 -2.371916 -12.36015 -3.653118 3.2923007 -2.822486 -1.5529577 -3.9202416 2.0240378 -0.031508125 3.5740235 -4.5539303 1.3801149 4.124322 4.7390795 -1.2552509 2.8266242 -1.0990324 3.5278814 8.119793 -6.7601333 -0.113012075 -1.5631288 -5.703301 -3.741052 -7.9516783 -0.14805244 -3.1755273 1.2688996 5.3733144 0.3491364 5.888421 -3.709679 -1.2712088 -3.1554503 0.056447342 8.874789 5.0295243 1.578727 -1.9278754 3.225885 0.73650384 -4.975309 -14.975676 2.720997 -6.2715974 -0.4851736 5.8526053 -5.1602054 -9.003182 -0.40755165 13.863163 8.238753 8.605362 1.954538 14.459709 2.0880053 -4.8420753 -14.157025 3.687273 3.7740579 2.5829873 6.2428474	Lamesticumin F is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a triterpenoid, a diol and a member of hexahydronaphthalenes.
619834	-2.645705 3.9226468 -1.1618793 -2.0027068 0.22197117 -6.788876 -7.6324744 2.9630635 -2.8107166 1.7142758 6.7895036 -6.8843975 -0.27189147 10.421825 5.3838434 -2.541083 3.0839076 0.5044621 -9.041531 4.799432 -4.2764096 -1.6446551 0.58376443 -4.85389 1.224332 -1.116112 -2.960868 5.945292 -2.6930556 -3.467847 -1.1280217 -0.94184923 3.827539 2.6299946 -0.6801025 4.3965383 1.5691475 2.0172527 1.3073788 -0.91820556 -1.6018182 2.9976416 0.020613581 -5.486651 0.75430316 -3.2551486 8.00487 -4.2880783 0.753751 3.929705 6.7177644 -0.60186076 2.75186 3.2434382 -2.1919045 -0.19375616 -3.9684205 -5.608973 -4.9925404 -0.047917843 -1.985797 -1.0405111 -2.567685 1.3267437 -0.019534104 1.2968446 -0.6793088 0.8757115 -0.87083846 3.438059 1.4570279 0.4944599 -1.1025738 1.6552149 -2.0122786 -2.03095 -5.700613 8.901947 5.014217 7.01103 1.5493692 -4.051039 1.8196893 0.10840208 -0.7736301 -0.8849779 0.74321616 -3.0478034 8.140399 -2.7747405 -1.5349847 -7.590568 -0.08481394 -0.23263215 2.1274974 0.047453433 -0.11944371 0.11680041 -4.604536 0.030262396 -3.6073046 -4.743906 -4.703155 -2.331457 3.7143407 1.9865962 1.2203109 -5.7462215 2.32131 0.7043551 -3.20215 -3.3912818 -4.0835276 -1.4557678 6.749046 -3.3166182 2.3564649 0.036449574 2.0154195 5.252104 2.743261 -0.39240402 -4.0048313 -1.9215153 8.12441 -6.4023376 3.6872447 5.0856037 -2.1644483 0.5197087 4.4147916 1.3987026 -6.2462697 1.4859036 7.5697618 4.5032983 -2.9425066 -4.723382 -0.3518855 6.026512 -2.518887 -1.4967716 -1.1244977 4.8560624 10.511585 -4.7280965 -0.3148977 0.32807893 -5.340936 0.6273833 9.819591 -4.9357224 -12.016205 2.44383 -3.3012378 0.9546365 3.10313 -0.43994176 0.96219325 -8.331478 -1.4025996 -0.14403526 -2.9502666 -2.8739023 9.118832 -2.6796582 9.263083 4.561169 -2.999296 -3.442748 0.64875245 0.6112977 5.5398808 -1.6417481 3.1709611 -2.8982139 4.6376824 -0.44503778 -5.146217 0.9476826 6.26639 -0.70560795 -6.315175 -2.1456468 3.0444295 -0.1511125 -7.243086 3.7310762 -1.2608495 -0.1847489 5.8592143 -3.2209513 -0.341771 -1.362617 -5.90293 -2.5479176 3.2814097 -0.46770078 -2.15381 -1.2638006 0.96558803 -8.543685 0.77084976 2.5976796 -0.027005624 1.1127747 -0.47278818 -1.827692 5.3406973 2.4420862 -2.2540379 6.6376505 1.5092907 1.5731497 4.4569373 2.2921484 -1.92318 5.0187984 -1.4856263 -3.6064465 2.302615 -9.182378 -5.947852 -4.584672 -6.0314755 0.38139915 8.295813 -3.2778842 1.9301485 -4.475294 2.536983 9.790912 3.3924444 -2.7525756 -3.8314724 -1.0011215 -2.3501983 0.6988267 0.10466652 -1.4272038 0.41310745 -6.240027 -5.066949 -0.34967494 -0.5359111 -2.7249923 4.838548 -0.6277302 -5.106021 1.5742973 0.51754826 5.5157056 5.7774005 -1.3640493 -4.026335 0.2553944 3.5947514 -3.6240027 0.9347851 -7.820346 -1.0790902 -3.1386805 -5.813145 5.06074 -7.1625166 -1.1820931 -3.5539083 0.5458354 0.14013147 5.500149 3.6546478 -3.3655908 0.85018057 8.802418 10.309798 -3.115745 3.910526 5.560088 1.1545419 -1.0940089 -7.777934 -7.6264453 -5.3960805 7.6704392 3.9129014 -2.1516016 4.5788717 -0.55120224 5.828947 0.59110874 0.7438475 1.5417428 6.471788 -2.9444396 3.4464054 -2.7032454 0.6363238 -0.60341835 0.20296507 5.0010824	3'-methoxyflavone is the parent member of the class of 3'-methoxyflavones that is flavone which carries a methoxy group at the 3'-position. It has a role as a plant metabolite.
11756	-0.2902711 1.6922904 -0.61208236 -1.6455653 -1.7279499 -3.4330895 0.20363761 1.1218845 -1.6837072 0.5677419 1.6519527 -3.5106366 0.60093737 -0.56254715 -0.76743394 -0.8586612 0.025747955 -0.4053103 -3.5076122 2.051611 -2.5150888 -2.6191385 -0.15433538 -3.227437 -1.1819785 0.21100774 0.51026946 1.3910165 -1.5241909 -2.701842 -0.5973656 -1.8962542 -0.028476954 3.1742413 1.4210926 2.4249883 -1.0112747 2.7473543 0.8239298 3.6672022 -2.0863829 0.65862614 -0.24734959 -0.6671572 -2.7517583 0.328361 5.9604645e-08 1.0145593 -1.0255257 2.6412663 2.0710416 1.4220932 -0.11590397 2.20399 1.7190546 0.5816964 0.2468591 0.7518026 -0.24865797 -0.9996964 -0.50768584 -2.7829669 1.30364 3.5273433 -1.895542 1.823099 2.269358 0.5393898 0.7662429 0.7362665 1.1213293 1.8398347 -2.2352638 -0.63274264 -1.1601709 -1.4028076 -1.7474185 0.85505193 -0.021636844 1.6807045 -2.0275016 -1.1318741 -0.65187734 2.6658394 1.5490786 -2.524802 -1.5843582 1.5530841 2.4716606 0.46204552 0.15140915 0.05129996 -0.37472427 1.9652486 -0.52104247 1.7708285 0.32222807 -0.5092827 -1.6225295 -0.49933478 1.0678229 -0.3708872 -2.1545055 -1.6894473 -1.1732515 -0.4059383 -1.9400263 0.66352624 -1.3520174 1.32444 -0.56505936 -1.9412287 -2.1989024 -0.6271696 -0.37743187 -0.31759292 0.7703847 2.6940567 1.1535068 2.1795356 0.6994078 0.5575039 -1.8311133 -1.1985958 0.74833024 -1.2839806 3.5740573 3.3753502 -0.8390101 -0.06477094 2.8702774 0.74262834 -3.1973276 2.1785488 2.9608378 0.4625644 -0.107626945 0.42804992 5.55414 -0.12088621 -1.2796252 0.18693852 -0.79047453 1.6641085 3.9838188 -3.9771402 -1.6680493 1.5687019 -0.2716114 1.2510147 -0.4965973 -1.0817802 -3.1554573 0.70502174 1.0377183 0.1597128 3.597891 1.5428668 2.577077 -0.49517053 -3.4193227 0.46572903 -0.5702144 -2.0117562 -0.26937997 -2.3964334 4.733629 2.2891183 -2.5695343 0.24394238 -0.06473856 2.4769902 1.198798 1.2299441 -0.9933882 -0.44408828 4.7784553 3.4096103 -2.669165 -3.5788367 1.7957954 -1.4578459 -3.6958005 1.3599137 2.2235126 1.1160207 -2.1774676 0.29231116 1.5203166 1.331622 2.719093 2.807316 1.7189373 -1.3139867 -0.159329 -0.19065407 2.3286378 1.2188438 0.20890933 -0.9308665 -2.5619657 -0.033260524 0.58441806 2.3671181 -1.1889082 -0.7031043 1.7847083 0.20471925 1.7883266 2.006694 0.45462388 0.0424509 0.8139243 -0.40170735 2.9500587 0.18038033 -2.7636802 -1.7391251 2.5434673 -0.35052872 -1.1535257 1.6379174 -2.7589564 2.4029055 -4.3928437 0.5077397 -1.9130306 2.3348334 -2.0317264 1.4122366 0.75997657 1.7035639 -1.9549127 -1.14463 0.789272 0.64222205 1.5827224 -0.42499745 -1.8223054 -0.6292177 -0.6863352 0.7877039 0.20168275 0.38059956 0.39148563 -2.2330391 0.11683254 -0.8259561 -2.5458908 -0.542453 2.8730717 1.0919967 -1.5940411 1.0418348 -0.9110614 -0.5981239 1.7825027 -0.6647711 -0.08334781 0.0121976435 0.4939766 -2.1022117 -0.334732 -1.0528382 -0.073138036 0.4833432 2.1321924 -0.6508241 2.0693588 -1.6373091 0.06339675 -0.5472204 1.262332 1.9464583 2.1469977 0.39775172 -1.1918949 -1.1287527 -0.17899433 -1.0491025 -2.568037 0.10909745 1.2814184 0.8689959 2.4893637 -0.22780712 1.1096886 -0.5505343 1.4085639 0.35498282 4.241067 -1.5366924 2.045371 -2.48373 -1.0597446 -2.546127 -0.45309907 -0.78995997 2.0629864 1.7884933	Ethylmalonic acid is a dicarboxylic acid obtained by substitution of one of the methylene hydrogens of malonic acid by an ethyl group. It has a role as a human metabolite. It derives from a malonic acid. It is a conjugate acid of an ethylmalonate and an ethylmalonate(2-).
549960	3.7445865 2.2238612 0.039714627 -0.26289725 0.20455998 1.5676411 -3.4627728 0.0076644737 -3.7968132 2.7875018 3.2569509 -4.3819923 -0.76407623 2.450247 -1.4436289 0.57953703 2.7170746 0.31413898 -1.9865873 1.3164909 -2.8532052 -1.2414511 -3.0229726 -1.7290261 -2.1567602 3.1356823 -0.025689967 5.6081176 0.08501226 -2.6922278 2.35522 -1.0377084 -2.225155 2.4691381 4.6690807 -1.6328815 -1.5918691 2.342299 -1.0834103 0.37786987 -3.136538 -1.2388566 3.3536348 0.110461235 -1.1679364 -0.34163153 0.7002554 -0.6975408 0.3532261 1.9952097 1.7752872 -0.25838196 0.7866615 0.6493982 0.25777757 0.98202837 1.3136122 1.3466274 -2.1239276 -0.46733803 1.0904511 -3.8762813 0.01054091 5.614552 2.226833 -1.3614886 0.277057 -0.0843665 1.8515544 -2.26204 -1.8069754 -0.57567036 -1.2516943 -1.1637561 2.706461 -1.9584937 -0.11226684 4.977183 1.4984115 0.24884522 -1.7801492 -0.6614414 -0.25469464 4.4437227 1.6025598 -2.1401882 2.0240154 -2.376406 6.3620653 -3.9743714 2.5673966 1.3691431 0.471287 -0.58483887 -1.5838535 3.4798377 -1.9294772 0.3165557 1.1040154 -0.18554813 0.534452 -1.9508412 -3.9571478 1.0304965 1.1917781 2.6243343 -1.5344424 -1.5151633 -2.032652 4.7539654 -1.7098055 -0.6236358 -0.6323369 -0.23759776 2.9250927 -1.4704093 0.5536529 1.4132854 3.3023307 3.003934 1.5801016 1.8916962 -1.8739078 -0.29890662 2.5682685 -5.3292003 4.311683 2.454883 0.42214608 4.2177205 3.7711422 0.0077906772 -5.73075 3.4972327 4.3270884 0.9439998 4.5672526 2.169517 3.894906 2.7683303 -1.3531955 -0.526198 -0.13659471 2.14715 1.0161961 -1.3284152 -1.3617041 4.3092356 -1.1833037 1.9347986 -2.2992074 1.0995938 -3.8522398 0.17295611 0.10722952 -1.6091828 2.5431035 1.7211872 4.709381 -1.9501214 -4.8475695 0.3516265 -4.5152693 -3.0165772 -0.87384367 -1.8843479 3.349181 2.7790644 -1.8575337 0.7771945 -0.6668414 2.8251047 0.26642337 0.7315806 -2.0611162 0.07291229 -0.16496101 4.0818334 -2.5202746 -1.4470134 0.2687304 2.2755716 -2.1143987 1.1015728 3.9073174 -1.1645653 1.2962961 -0.60250205 0.7353829 2.3707416 0.617729 3.9242277 1.4808 -0.733145 -0.22556242 1.1294744 0.51676893 0.84164345 1.3400159 2.1630476 2.1726732 -0.6096838 1.4711658 2.959147 1.5452664 1.2138774 0.3661576 0.477467 -1.8634976 3.0264351 0.080693275 -1.9050453 1.1161388 -2.4249978 1.8281868 0.50487804 -0.61687183 -4.5220165 -1.1288092 -0.65003586 1.826095 -0.9945266 -1.9484468 0.85686076 -2.153485 -1.4658293 -2.9855294 -1.0856708 -2.1680834 1.161191 -0.8094821 -2.6145906 0.9246926 -0.27599844 0.7457628 1.5619268 2.3850825 0.6640187 -0.49268082 -1.4522792 -2.256779 -1.6736969 -0.78921443 1.3972172 -1.172682 -0.21012545 1.6876659 1.0057595 -1.5838691 -0.12622435 3.0743022 1.0098332 -0.046951666 2.2624435 0.9244679 1.4265692 2.3858125 -2.5094314 -2.9096549 -1.9548347 -1.1671023 0.37471676 -2.8178964 -1.3423328 -1.0840005 -0.06799176 -0.57013476 -2.9161863 4.5889525 1.3680618 -1.0299011 -2.392007 -1.1808205 -0.3444265 2.3102992 -1.3097456 -1.8988477 -2.4635427 0.13419494 -3.0327213 -2.9677212 -2.2565026 -1.2534314 0.8581388 2.2173162 -2.4621992 -1.4990801 -3.5385869 3.334843 2.0143461 0.942703 -0.5331044 4.762432 -0.99374753 0.35763735 -4.7119627 0.6370541 -1.8816669 -0.98093396 3.7187178	1-ethyl-2-propylcyclohexane is a cycloalkane that is cyclohexane substituted by an ethyl and a propyl group at positions 1 and 2 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a cyclohexane.
8370	-0.79379374 3.7104414 -3.974016 -1.7327335 1.3396783 -1.8391799 -7.842991 -2.4630556 1.6366547 -7.3070073 5.8928084 -2.5438018 -2.822713 3.8470576 -0.16120476 3.3965933 4.9971275 0.70674884 -11.130077 3.9063377 -5.089436 -3.9206607 3.3197327 -2.5422583 0.50433296 -0.28763723 -3.011236 6.005828 3.3102663 -0.54808664 -2.063249 -3.996948 9.770356 7.0345907 1.2641782 6.683179 2.1158369 -0.9158716 2.5151467 -2.1030667 -4.014609 -6.2115264 0.15899698 -8.214443 -0.83885956 -1.3406731 4.6130633 -8.085782 0.55743283 1.0576543 2.0237637 1.4143066 7.268741 4.7442646 2.9717517 6.6809635 -6.575668 -1.7012246 -6.437103 -1.4047774 0.94462216 2.69381 1.1146915 4.3536453 -0.74714756 1.1015475 2.7307272 6.318361 -3.053632 5.0287952 2.899072 5.2065096 -0.1318954 -4.107487 -1.0099375 -0.7613924 3.4010227 3.7485132 10.367929 7.3515067 1.2689173 -3.5176177 -1.0086688 -0.7429505 -1.2439965 -2.1091037 -2.0149906 2.4955046 7.4304485 -0.7238212 1.1537704 -2.4255972 1.0050074 2.630867 -2.5628438 4.856297 -4.31884 4.80901 -4.67539 1.7584165 6.821638 -1.8187295 -6.9509807 -1.5284944 0.9729504 0.5881187 0.06382406 1.6333766 0.17685443 1.1181457 -1.115281 -4.36292 -0.886327 -3.9256086 0.81698185 -2.418297 1.2443788 2.6756225 -0.6927891 1.2865697 2.2248595 -7.546152 -4.2779255 -1.8503916 2.55717 -0.39735198 3.4965925 -1.4830258 -1.4612579 -0.180974 1.722586 -3.4507358 -8.123929 6.543832 7.567493 3.1744053 1.2076237 -1.3769481 3.2914193 3.0241547 2.2932215 -2.6099148 -0.70197684 -0.87541515 2.5427299 -7.761855 -4.3253474 5.2742996 -4.572936 -4.538099 3.0780745 -0.9580522 -5.719672 -0.1936196 2.0656712 -0.06510757 7.696818 -2.533979 -6.6701126 -1.9635718 0.60134447 -0.30717164 -5.514416 -1.6897366 1.5136056 -5.627419 10.919089 3.6731734 -3.6821108 -0.9573365 -3.8330028 0.8554769 6.6800437 -5.8012924 2.9719827 -4.535806 1.2577441 -6.9545317 -2.06198 0.27549952 2.1409924 2.6353579 -2.5530975 -4.1182404 3.779168 1.0000489 -7.2537704 4.012254 -0.033940896 -1.3480718 6.446056 2.5839412 -0.22812748 -0.6191172 -5.194001 -1.8574795 1.3360933 -8.0143795 -1.9670047 -2.3604124 4.194444 -7.8727665 3.9423099 -0.20006117 1.1238631 0.7847439 -2.5004325 -1.5421926 2.8608024 -2.5494492 -7.677243 7.4431505 4.5290823 1.0514835 3.9894533 -1.5504059 -2.0662606 -2.3943167 -2.9410505 1.8941026 4.6043234 -6.624664 -2.2538998 0.80337363 0.6664913 -1.8185306 3.1232603 -13.745633 4.808285 -3.7379243 5.3700542 3.6213322 3.8615315 1.4828246 -0.15330602 0.8813537 3.0090702 -0.16049553 -2.9880514 7.602636 -1.4192365 -8.271175 -0.43572003 4.9181356 -3.1606424 -0.7110968 6.2863684 2.478111 -4.868591 -1.7960554 -0.71634537 2.1425989 2.7546258 -4.2625647 -3.8412602 -4.0627427 5.4096336 0.26152855 5.104956 -3.8196743 0.038083714 0.69275665 -0.18509573 3.291081 -4.5970793 -2.6937025 -0.70437104 1.4474173 1.4479098 1.3150827 5.0391364 -5.39314 2.542366 7.9244833 6.3885384 -5.388527 1.4503753 6.6674857 -4.5871754 -0.65746236 -8.627964 -4.5646715 -3.4717288 3.0450985 -1.5028925 3.2569995 2.2827928 -1.3617059 -0.8248209 -4.8825574 0.30295566 5.4183984 -0.6600344 -5.6645193 6.249376 2.2820282 3.187722 6.9586835 -2.0930593 -0.29472846	Hexachlorobenzene is a member of the class of chlorobenzenes that is benzene in which all of the hydrogens are replaced by chlorines. An agricultural fungicide introduced in the mid-1940s and formerly used as a seed treatment, its use has been banned since 1984 under the Stockholm Convention on Persistent Organic Pollutants. It has a role as a persistent organic pollutant, a carcinogenic agent and an antifungal agrochemical. It is a member of chlorobenzenes and an aromatic fungicide.
5257176	0.88677275 2.0051315 -0.5768889 -3.1940048 3.2884197 -3.9271507 -3.846401 2.5353572 -3.1711066 3.8880918 3.5002608 -5.105344 0.29793572 -2.9346032 -0.59230494 -3.9375048 -2.1217756 -0.2993562 -4.6012607 -0.3332141 -2.2705467 -0.78919435 -3.2680302 -2.4677098 -0.14249775 3.0017028 -0.4920148 1.6597351 -1.8417653 -2.5574815 0.3373357 -1.8166519 -1.0696561 2.1001601 2.9478686 -0.84683114 -3.403048 3.2285633 1.6391214 1.546498 -2.7422066 -3.9536376 -1.9999487 -0.38528717 -4.2646976 0.12440112 -1.0418463 0.9906795 -2.6327205 3.207162 2.5603838 -0.45936435 2.379951 1.3259723 1.7562134 -1.676813 0.57929575 -1.0249717 -2.7090101 -1.7489282 1.9055699 -1.9678901 2.1022725 1.6127832 -0.34381682 2.3209734 0.7587498 0.8631266 -0.56871057 0.3083596 1.1106501 0.9131999 -3.9902954 0.06261048 -1.9343729 -0.08701492 -0.3491318 0.09446788 0.077862956 4.1767263 -2.8014898 -1.6599385 -3.127441 3.8671346 0.6541217 -1.3163819 2.4684842 1.845006 2.4042137 1.5659807 -0.19910379 2.143991 -0.8751003 -0.4140671 -2.1479754 -0.9445391 -0.3436054 -0.728444 0.55309886 1.1314827 2.5540612 1.8108324 -2.395436 -0.40388998 0.03577891 -0.63646835 2.92269 -1.0861515 0.8911972 1.707442 -2.3314083 0.7957995 -1.588044 1.9077086 4.151291 -1.0428898 2.563132 -0.6525077 1.7904468 2.627779 4.3160977 -0.87896454 -2.7031636 0.61012125 -0.8371154 -4.5400743 3.5282357 3.3306267 1.8080498 0.91945463 4.7483673 -1.0758622 0.7128421 2.487276 0.8899346 -1.2959938 1.0837477 1.1430594 5.480822 -0.32406455 -0.84546053 -1.3725516 2.374648 1.468453 2.8962603 -2.8236866 -0.28580302 4.591213 -4.6387944 0.5804239 1.6252592 2.14193 -1.6106117 -1.1173923 -0.3219387 1.0765278 4.135076 3.0112011 3.9636075 0.0055213384 -3.0526583 -0.28151035 -0.69785213 -2.8810756 3.525176 -1.7344357 2.9072735 2.2824974 -2.3922591 1.2063134 -0.24869764 2.6331186 -0.10421604 -0.12537172 0.73332554 -2.091661 3.3744736 1.4854864 -3.4074717 -6.9717283 1.1294777 0.62591404 -0.7915336 -1.6758308 2.2751698 0.36753926 -0.779552 -1.0322595 3.9400816 3.3652883 4.339532 5.6251297 -2.2777472 0.81936765 -4.2472515 1.4427208 0.18567507 1.9649745 2.9375155 0.65276 -3.3487587 -1.8080766 1.0211377 2.558806 -0.8526497 -2.4165373 1.2279288 2.9735703 1.4071993 2.875576 -1.9980431 1.2726698 0.6675702 -2.8192713 -0.31592593 0.26131052 -1.6947181 0.16810274 2.6410406 -0.61917895 0.09299496 -0.7633624 -1.3007156 1.9028847 -4.1952834 0.19129455 -2.626706 -2.904321 -3.8048396 2.9252927 -2.8146899 0.20052743 -3.4585996 -0.1643924 1.9816493 1.985742 4.7625 -0.8812952 1.6298696 1.1927576 1.7327392 2.1496422 0.24892828 -0.1842471 -0.33247006 -1.3797901 -0.47472584 0.3720848 -0.6814509 2.8209245 2.4440877 -1.353604 -0.8941634 3.9147592 1.8944488 2.2508197 0.80530185 -5.194376 0.19825904 -0.9966246 1.566276 -1.6992469 0.4194778 -1.5224804 3.882026 0.560802 0.14016762 2.2240427 3.1562438 0.7732475 -3.797717 1.0001088 1.7942637 -0.6766379 0.75082713 0.45445073 1.135086 -0.37847716 0.6690243 0.033006772 1.4579239 -3.1126983 -1.5677356 -2.233024 4.1892505 -1.0282462 0.23698117 -0.2838362 0.73576605 -0.8284167 3.8277097 -0.5846468 0.73372346 -0.87091374 0.24806026 -3.9660816 0.6658162 0.5932597 2.2033155 2.0401149	Agmatinium(2+) is the dication resulting from deprotonation of the amino and guanidino groups of agmatine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an agmatine.
9543026	5.5533924 20.461824 3.7836967 -5.7402205 5.5790286 -23.586664 -3.1115742 14.807316 5.9533186 13.393463 14.528026 -11.904659 -0.1985895 10.017996 6.092408 -7.2633233 9.613444 -2.2256389 -32.221092 15.184704 -18.976194 -16.786367 -19.677834 -14.809721 -16.918585 4.6422415 4.646976 16.974676 -6.659705 -12.97508 -0.34791768 1.2809039 3.4807315 15.448157 19.35509 6.8880506 4.818858 17.12537 1.0173267 2.0053344 -11.89475 1.7449257 -4.752393 -7.2931066 -17.252607 -0.76831615 7.1015415 -0.5180618 -2.563613 9.0967045 19.589626 -1.3328058 11.464216 10.688563 17.530224 -3.1227481 1.975185 0.5856006 -7.895712 -12.570508 4.551771 -9.814605 10.6593075 16.110678 -5.970079 -0.3295111 5.9101343 1.5368129 6.172015 3.4722805 1.5467997 8.542869 -20.666292 8.820254 -0.5867961 2.9598646 -19.181267 9.119486 5.9102454 7.2086964 -8.272894 -9.023197 -0.7562362 8.89514 2.2242332 -2.692092 10.717288 5.815103 14.928266 -9.857406 -5.503821 -1.7569375 6.778248 5.0108013 -6.5551233 -1.4064023 14.144444 -3.6020427 4.9387507 2.4324653 10.48146 7.9366503 -11.583062 -2.1044962 -0.35022277 -2.6421597 1.248699 -0.8455963 6.9250727 20.4935 -16.986437 -5.360815 -11.4288225 -2.6120749 12.403812 -3.4326608 -3.91772 1.2203085 12.730889 12.533409 15.353612 -1.8136632 -23.720972 -0.5889249 10.932631 -20.047264 27.249096 12.643123 -4.792055 19.27598 10.987756 0.78648376 -18.368359 19.11816 26.451092 0.2861681 7.1348805 -0.24831426 26.087769 16.871712 -0.7614167 -6.0078626 4.986878 16.490873 26.11718 -21.30173 -6.829742 25.274319 -24.125635 3.9592307 15.150325 0.3001706 -23.09868 4.888563 -5.9702296 4.8081493 18.114962 20.527876 22.97769 -12.548031 -12.830269 1.4945927 -21.144434 -9.048275 7.4917502 -10.773834 29.496952 10.984015 -14.586335 -3.014333 5.4437823 10.327454 11.842352 -7.4709415 1.9986879 -6.575548 23.443869 7.9434795 -0.101774454 -1.6522785 1.9114747 -3.0724761 -5.8571324 -1.5775836 15.699079 0.80449736 -3.3309655 -5.2476954 2.049365 -3.0951126 16.742643 9.87254 4.370902 -5.315976 -4.6896925 8.24393 4.055119 -4.853862 -2.3422759 -1.9346571 -7.389797 -10.247326 12.617261 15.743716 1.2542182 3.2986212 2.5619793 -4.303267 12.1505785 13.063673 4.8906555 5.6189823 -0.12451089 4.0930185 2.1400058 11.81691 -4.9443526 7.775651 12.132086 -0.46008852 -3.0027957 -7.7798142 -7.7518325 8.676406 -15.447562 -9.428057 -5.579192 1.9468333 2.1049094 -2.6316524 -0.902301 11.895641 -5.459242 -5.7620306 -0.7214982 1.9543099 16.578745 -4.345288 -3.350202 -6.048642 6.5147376 0.8172097 -1.228001 -6.0509996 10.90953 -2.356338 0.8293009 -8.97562 -3.517167 -1.5127085 13.457114 8.361888 5.4097724 0.40499675 -2.0820065 8.667925 4.763843 -20.583117 -4.50201 -2.3820088 -4.008331 -8.591294 -5.205427 -3.1723256 4.4211483 -3.7464492 9.87102 3.9345756 8.162213 -6.100551 -0.69744086 6.444718 12.982535 -2.4244847 21.120195 4.1265526 -2.6380763 -10.915789 -0.50639963 2.0312116 0.5573218 -6.344698 -8.632681 1.3304359 10.679059 -11.030976 -1.0071933 -6.861022 8.710766 -5.7670164 13.324165 -4.89025 15.063894 -4.713591 2.0404084 -16.01561 -2.7423723 8.598062 5.997069 7.012896	Acryloyl-CoA is the S-acryloyl derivative of coenzyme A. It has a role as a mouse metabolite. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and an acrylic acid. It is a conjugate acid of an acryloyl-CoA(4-).
25201360	1.2877598 2.2497425 2.0808904 -3.8705473 -2.6896732 -5.9624453 -0.4527434 2.342485 -1.1335269 1.7013668 2.7831507 -2.7146807 -0.18094325 -1.6684506 -2.4920945 -3.01244 -1.3735714 -0.43600157 -3.3969343 2.0701222 -5.5525856 -4.7979283 -2.8935914 -4.9788156 -1.5367641 1.9168038 2.2505453 4.1264477 -1.3941836 -4.4641123 -3.3018508 -5.2574353 0.22107838 2.6612878 2.1255684 1.9465747 -0.1293381 4.4353056 -0.65662897 6.580987 -3.4220023 -0.81054795 0.95176184 -0.11830551 -3.283782 1.5681429 0.4796434 -0.6272001 -2.5113416 1.4036999 5.105303 0.5292543 2.594071 3.4350023 3.201552 -0.030109346 2.377437 -1.5541362 -2.1110206 -0.18069431 0.5556892 -1.7906929 0.58537155 1.565954 -1.559913 1.8577121 2.6775885 -0.79276407 2.724688 -0.99214625 2.5079494 3.1964598 -3.79951 -1.2330922 -4.4928927 -0.87424666 -3.111067 -0.05730491 -0.94060487 2.0761263 -2.6532147 -5.208473 -2.0384955 -0.2318369 1.2073452 -2.20627 -1.3704684 5.274539 0.52217466 1.5760415 -1.8690085 1.1242914 -0.97752833 2.1252153 -2.5208385 2.4283164 1.6478504 -1.6492044 -1.1984761 -1.0105902 2.7029223 -1.0464498 -2.9190555 -4.166396 -4.1201267 -1.3647723 -1.09518 -2.675644 -0.12163313 2.4635823 -1.9752952 -1.9748237 -3.6227455 0.7915894 2.3903995 -0.28942794 2.5536335 -0.4973344 1.5244923 1.7960932 4.5456543 -2.2697008 -2.9577782 -2.0120695 -0.47420081 -3.4259865 4.422253 5.1891623 0.20251721 0.22884464 3.8053565 -0.7541376 -3.4827862 2.5677707 3.0492544 1.5135412 0.8226772 -0.7690384 7.8105145 -0.36361802 -0.6878512 -0.025108911 -0.8808881 3.6627982 5.209187 -5.185672 0.56180453 3.1043172 0.6670116 1.2582082 0.5001293 1.2074502 -3.8950949 -2.3772745 1.262508 1.0895509 5.2160096 1.9832062 3.2300727 0.0025063083 -6.497585 1.7908738 -0.9003248 -4.347648 0.075466275 -6.074684 4.4443064 1.72353 -3.6227124 2.7857604 0.6520509 2.1309571 1.8054485 0.85683656 0.50448114 -1.3991996 4.377999 3.1666424 -0.01390183 -5.0634403 4.220118 -0.106609374 -3.3517017 1.1822635 1.3956665 -0.32782555 -2.6862094 2.1597176 1.2675989 2.8252935 5.325427 5.562935 0.8377932 -0.2356166 -4.2035313 0.5473212 2.2377727 2.0285442 -0.6704427 -2.6845999 -5.829456 -0.46976689 1.6881647 4.363804 0.15756801 -0.36697376 2.1258385 1.7455251 2.2624397 3.3171096 -1.3653833 -1.6631553 -0.64189696 -0.73650485 2.4897232 -1.3599085 -4.3282843 -2.884369 2.1429718 1.6437178 0.38156036 1.6241878 -3.2590277 2.8191383 -5.451927 -0.36786798 0.75596523 1.1799386 -3.6395304 0.15577696 0.29989302 2.088414 -2.9546905 -1.7166967 2.358355 -0.3864359 4.3806934 -1.9324108 -1.3848978 0.6209735 3.3881469 0.7746787 -1.4177655 -1.3082985 3.3092043 -2.699885 -0.002517432 2.4649966 -2.019922 -0.73964125 4.3368926 1.6452409 -1.3335449 1.0739845 -1.5126742 -0.09034235 3.0151289 -2.456698 0.9577472 -1.4415804 2.60457 -3.2811 2.1306396 -0.7488661 0.54308146 2.1714718 -0.4982989 -0.048440754 2.4400096 -2.3215685 -1.5080652 1.6709753 5.5507174 4.779157 4.981604 1.0934964 1.9777389 -2.5095146 -3.1557775 -0.70969105 -2.1959083 -0.96242434 -2.141782 -1.8796365 3.3800306 -0.4075375 1.9042655 -1.4679186 1.2049497 -1.4054723 7.948677 1.2260206 3.2846138 -3.369347 -0.3107666 -3.8916352 -1.8538489 0.40521738 4.8649817 2.1448944	2-(carboxylatomethoxy)succinate(3-) is tricarboxylate anion of (carboxymethoxy)succinic acid; major species at pH 7.3. It is a conjugate base of a (carboxymethoxy)succinic acid.
119058159	-0.12624621 6.267711 -2.9280536 -0.2578875 -1.2679952 -6.224159 -7.4878163 0.4406738 -1.6716635 4.1166196 1.6131957 -3.377182 1.206898 4.8164225 3.5445793 -1.0850286 1.1701138 1.4936873 -4.683523 3.7091088 -3.7883582 -3.486222 -1.7932556 -3.879271 -0.80473614 1.057387 -1.2604824 3.3797495 -0.9580848 -4.7483163 -2.4905353 -2.7112134 2.4346762 4.0344486 0.99200135 3.300184 0.6291954 2.3694024 -0.58977246 1.7867105 -2.1718545 1.8522521 3.6385064 -2.5012252 -0.3746849 -2.4801888 3.5733824 -2.38827 -3.003931 1.4095656 6.682741 -2.7893193 4.670983 2.4357107 0.62586534 -0.07146049 -0.8554863 -3.6295743 -3.7657912 0.75504696 2.4249208 -1.7361033 -3.0707881 1.9796866 -1.5276579 -0.1429108 -0.40374267 4.525773 -2.401394 -0.17409167 0.55224335 3.3544054 -4.2386837 -2.7581208 -0.73751634 -2.8518596 -3.320501 3.516418 4.4617 6.5612416 3.4995754 -4.0888686 2.5372746 2.6565094 -0.7894939 -1.8250175 1.6069124 -0.5743058 3.2251534 -1.7430382 -1.4792203 -1.9823045 0.5696679 0.8922673 -1.312658 3.100053 -0.31955457 -0.72852445 -5.8466625 -2.4945576 -1.8869635 -4.9620585 -5.028143 -2.022873 5.459858 -1.169436 1.9389572 -4.867874 -0.5567414 2.0375412 -0.8430315 -3.5102248 -4.487131 -1.3699174 6.5751367 -1.1135334 4.3919997 -1.2290051 1.9998579 2.9659474 3.4733317 -3.3191228 -5.935536 -2.3260322 6.246382 -5.2641406 5.9137626 1.8055916 0.5350174 2.5062833 4.703892 0.08497297 -5.2840643 1.1510121 6.313176 4.0879765 0.6785711 -2.8910184 2.1688855 4.915284 -0.4884737 -1.5685735 -0.51736796 2.59843 6.7058253 -2.4123735 -0.86572766 1.8370352 -2.5281687 1.783878 5.5018945 -3.4079342 -10.4933405 -0.7846146 -1.5384569 -1.2423037 5.207147 0.2093525 0.44892704 -4.7466574 -1.1217297 0.5944537 -3.8795419 -0.7561217 3.9442863 -3.5684106 6.812044 2.7201488 -4.6598773 -2.6036093 -1.5736482 -1.685797 5.2892466 -0.6386734 4.365845 -2.4378545 1.8080424 2.0404334 -0.12657318 3.1154737 4.4501367 -0.07309261 -3.866291 -4.534813 3.1199298 -4.473955 -8.09872 5.0055137 0.21017572 0.3662706 7.3772345 0.48240623 -0.84242296 -0.6120945 -5.121408 -0.27797005 4.706589 -0.6617805 -0.1019325 -1.162004 -1.0740063 -8.328883 1.4522486 4.6824093 0.12258958 1.5148749 3.1109 -3.54154 4.7234473 3.5148168 -0.07777549 7.1674757 2.647543 0.51204634 5.243609 0.21502995 -2.8074107 1.2172494 -0.4532038 -3.620484 3.9354098 -8.94666 -3.4319994 -1.6394923 -6.7829485 -2.9553921 5.001025 -2.8658698 1.5792422 -4.116406 2.2443278 7.670559 2.548166 -3.710957 0.6632305 0.39193034 1.4047854 -0.8874335 1.6168001 -1.6280926 0.9271219 -3.4395132 -3.9711802 1.3980108 -2.3869777 -5.396383 2.3995218 1.3637083 -2.2421556 -0.99675417 4.266076 4.649306 0.1057985 0.36332917 -0.8218573 2.1568575 4.018029 -3.412181 0.810712 -4.883675 -1.1278104 -2.480986 -5.9800544 1.3654352 -6.333242 -1.4060605 -0.95805305 0.042376876 0.22688334 3.3311987 1.0745358 1.2038293 1.338032 6.6024714 5.150205 -4.6943793 4.992096 4.1530375 -1.0438064 -2.3314881 -4.1900015 -4.701853 -1.7479858 4.5360546 3.8547935 -3.697007 1.0790533 0.8594446 1.9519578 -2.0241342 0.9158777 0.8700466 5.584758 -1.4963489 1.2786815 -3.273836 3.7348957 -0.69404906 0.34964 4.016355	(10aS)-10,10a-dihydrophenazine-1-carboxylate is a monocarboxylic acid anion that is the conjugate base of (10aS)-10,10a-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is a conjugate base of a (10aS)-10,10a-dihydrophenazine-1-carboxylic acid.
440053	-1.7432766 4.1191726 -2.733562 -1.209821 -0.48185727 -5.0560017 -2.0308306 4.057213 0.7821274 -0.825105 2.3535936 -5.611344 0.014802354 5.2801013 -1.6321268 -1.4591222 -0.39280868 1.4761635 -8.131909 3.7154217 -4.508014 -2.4930878 -2.327256 -3.4602284 -0.9192673 -0.8255074 -0.85957533 2.3832467 -2.0680246 -4.9269423 -0.42166615 -1.8656269 2.6698165 3.1446779 2.2926373 3.255303 1.33235 1.684282 -0.67697006 1.4897705 -0.42343125 1.2380228 0.12700687 -1.9401923 -4.5709696 0.6167867 1.3253703 1.0514858 -0.58579206 1.1068022 4.3157372 0.55512035 -0.5022094 2.5429802 -0.5285305 -2.1141057 -0.09148616 -3.782303 -1.423328 -0.98258483 -2.3295352 -0.98159724 2.519689 2.769835 -3.3911562 2.2564285 0.912871 2.692531 0.37700284 1.0174923 2.1773329 1.8519028 -1.9621776 -0.3647162 -2.828236 -1.1143469 -2.3570497 3.2914717 2.4498954 4.5343113 -2.025726 -4.1976724 2.020691 2.6186101 -0.6240143 -1.7649715 1.4441822 3.2858033 3.8481598 -2.851008 -1.3021362 -1.9033604 0.6040114 2.3328729 -1.4078977 1.9455827 -0.24010007 -1.3977059 -2.5114076 0.43025807 -1.0596277 0.5833769 -3.9773757 -1.8251054 1.5641595 -1.5934445 1.3571688 -0.19606316 -1.6577314 2.6313877 -1.7654618 -4.175097 -2.9897928 -0.7130208 3.3053608 -0.82917917 2.8930795 0.9027288 2.5706294 3.9764526 1.6964111 -1.0312285 -6.496 -2.148787 2.3515372 -2.0900068 5.891831 4.379087 1.284257 1.7029959 4.6811123 0.7011883 -5.12911 2.8265371 7.0537767 0.8621887 0.6220148 0.7071669 5.797434 3.6863356 0.87370014 -0.8262403 1.4348441 3.005725 7.9291058 -2.9497857 -2.217297 5.0747733 -2.5774713 -0.029009733 4.1486654 -0.3417589 -7.5720634 0.054987613 -0.25290087 1.0005654 5.6512184 1.8648579 2.1279893 -3.0752013 -1.8285702 -0.20841049 -5.408029 -3.2772622 1.238238 -5.7648134 8.639561 2.4090066 -2.1036263 -0.67830086 -0.13386053 -0.32560557 3.8511298 -1.7875168 1.2455697 -1.7305257 6.0508785 0.953184 -1.5811679 -0.32553595 2.5147934 -2.3388426 -3.5819354 0.03415101 4.422066 -0.7137288 -2.5380177 1.0227791 1.2488744 -1.074029 6.339998 1.8471419 1.6067946 -2.689549 -2.808035 1.5285054 1.2799073 -0.7488746 -1.224032 -1.9198338 -2.017878 -3.438646 1.0548066 1.6914257 1.6824557 2.0508773 2.8154626 -2.8420818 3.9634745 1.4521918 2.3313515 2.1308432 1.0704408 3.4328077 2.7933264 0.7410708 -1.6213734 1.9419948 0.6002161 -1.4157145 -0.8812787 -4.5766945 -4.180075 0.0705666 -6.307451 -0.6986951 -1.1840619 -1.6564233 -1.9384565 -1.8479525 0.48212337 4.3792067 -1.0983863 0.23403196 -1.510972 -1.0773212 2.28408 0.7784153 -0.07667403 -1.2139007 1.7917492 -3.8484843 -3.5554738 -0.3573805 1.0086844 -2.2332857 1.9708303 -0.5093244 -2.6126966 0.5512045 5.759091 2.608174 0.8750717 1.3359712 -2.466226 1.2106125 2.0720458 -4.153039 -0.2637075 -0.51203287 -0.1595142 -2.3822017 -2.618382 1.4125719 -1.9685651 -0.46566087 1.4013791 -0.05244862 1.1424805 -0.5291563 0.63327175 -0.34642673 0.26703778 3.2624831 5.1436276 0.7118006 1.3614495 -0.6997221 -1.8085451 -1.4051427 -3.4708145 -3.1150768 -1.1711593 1.8654734 3.7073576 -2.010663 -0.4579567 -0.5554282 2.598042 0.5798713 2.1870306 -1.5407243 5.5071325 -4.18738 -0.61726344 -2.9566102 -0.15599415 -0.68376505 1.8186351 1.6276369	3-(uracil-1-yl)-L-alanine is the 3-(uracil-1-yl) derivative of L-alanine. It is a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It derives from a uracil. It is a tautomer of a 3-(uracil-1-yl)-L-alanine zwitterion.
135566713	1.0845714 15.76412 0.041724194 1.673427 4.208296 -23.048286 -1.2502383 7.215777 13.732615 5.1451774 4.280551 -11.839985 -8.255343 16.083261 4.577176 -2.192291 6.1452107 -4.170381 -30.802835 13.234411 -11.332746 -15.386385 -15.703379 -5.1565394 -12.821166 2.505082 -2.954389 9.277414 0.33048692 -8.984643 2.1511462 1.8745757 5.0642896 10.36032 20.759579 0.7236386 -1.3164847 10.165072 1.3979348 -5.3051724 -9.827292 5.11226 -4.5004797 -4.4117723 -9.624812 -0.08317922 2.5341449 3.3266642 1.4530468 12.091175 12.225138 -5.048804 8.166928 5.1333942 14.24439 -3.024891 -3.4360511 0.9627604 -9.133497 -6.3271036 2.238109 -5.3984957 5.9507833 8.644389 -7.713032 0.11514111 2.880664 6.5893545 1.583161 -2.50782 2.139972 5.287461 -16.593294 3.9738533 -0.0061271936 -1.7406604 -16.583395 13.903817 3.3605533 5.9419794 -7.5443454 -9.450346 -0.935811 5.758716 -0.2250045 -1.3264339 12.330974 3.6824148 9.185052 -9.174758 -4.0140405 -3.136383 2.7858863 0.6757046 -6.0681567 -1.2639529 10.225485 -0.86558086 3.5013165 -2.1425362 8.61609 1.6946393 -14.992653 0.24046946 9.397602 -0.09559414 4.9229684 0.40981612 2.7187178 10.792104 -11.267743 0.45205355 -1.2389933 -3.04186 18.751726 -6.897554 -0.8633883 1.6455228 13.904698 8.977731 12.7735615 0.123156875 -22.994461 -1.8754362 8.910288 -17.329657 24.041706 8.587684 -8.646289 13.284487 4.669507 3.6214492 -16.265724 16.26082 28.154413 2.719408 10.463825 -1.11461 17.29057 17.267498 -1.2962862 -4.1779428 3.1377065 8.780086 22.933952 -5.837609 -7.43926 22.466864 -18.146454 2.4265282 14.308708 3.5754275 -21.040215 1.2818652 -4.1123233 6.080869 21.237186 12.475369 16.199497 -9.779399 -10.925795 0.2756579 -18.478945 -2.7664652 5.641876 -9.774249 31.081718 8.436771 -8.857505 -3.4369888 7.598466 7.024369 11.900865 -6.998004 0.23274812 -2.212727 13.582437 5.8472714 4.907819 3.5480182 -8.549238 -0.010786705 -5.730724 -4.6445293 9.240692 -5.255363 2.3551362 -6.902278 2.833957 -6.6198697 12.678741 5.662943 2.7132144 0.81229407 -4.184699 7.614121 0.2822921 -4.9369483 -3.1727972 -0.78897536 -1.5646747 -7.119062 9.4852495 13.787851 7.6711664 4.5252013 -0.77367723 -4.406104 6.455522 9.966815 4.5465484 3.255007 -4.6987076 5.6153393 -2.3035452 10.589227 2.3402178 6.8771 4.460428 -5.2238903 -4.394496 -15.491358 -3.2931623 6.1061344 -7.7818747 -12.944992 -8.17325 -5.246749 5.976864 -2.7561316 -1.4127667 7.1653523 0.68841314 1.7728788 -4.5387135 0.4214385 13.805017 -1.8172572 -6.041725 -5.6431403 -0.018782914 -7.0736575 -5.3261485 -1.7680266 8.788397 -0.73487544 1.9394541 -7.2295494 0.10955096 -3.807282 7.388611 5.0086575 0.5437198 6.0071964 4.085596 11.990025 -1.3956343 -19.105661 -5.371134 1.1432511 -7.6166105 -4.190617 -2.2990155 1.7471969 2.398556 -4.016276 6.4599557 3.4625928 4.8580313 -0.3525569 1.3713332 4.9352684 5.013011 -5.5620837 17.519356 9.349079 2.0656865 -10.4223385 2.3850038 4.790348 4.1347966 -8.957234 -2.1287308 0.60537714 6.9369364 -12.458711 -3.7867055 -6.852644 7.971041 -2.88676 2.8061206 -7.776257 15.487041 -5.6506953 2.3179257 -11.789746 -4.584915 0.5406306 2.592183 4.855966	GDP-4-amino-4,6-dideoxy-alpha-D-mannose is a GDP-hexose having 4-amino-4,6-dideoxy-alpha-D-mannose as the hexose fragment. It derives from a perosamine. It is a conjugate acid of a GDP-4-amino-4,6-dideoxy-alpha-D-mannose(1-).
5282455	-0.052043416 20.338688 -10.374907 -11.960262 -4.848684 -17.98117 -17.155195 9.392983 -12.353645 9.516881 18.750206 -23.733904 -0.28363097 23.337835 6.443911 -12.572156 1.2755086 -3.226454 -33.592373 16.379421 -24.094292 -13.153631 -4.2756124 -19.758238 -11.967053 0.25649297 4.962491 20.702833 -7.4441843 -14.789645 0.5643083 -5.2842216 -3.5935247 21.212757 16.320316 13.933964 6.2579226 10.874551 -4.14602 -0.46697888 -3.3567967 0.87369 1.3809645 -6.996315 -15.190565 -2.8572273 16.812468 -9.876299 -1.2977766 12.484024 19.016665 5.197341 12.187056 11.738391 -1.1280667 2.1504889 0.7222991 -7.1490016 -9.880367 -8.324546 -0.12265465 -8.583393 4.9336123 12.886931 -9.205992 3.270836 7.946197 2.7971246 -1.0561081 0.9246945 3.2040143 7.0657573 -15.67112 -2.6560616 -12.756624 -1.1730165 -12.536275 18.787186 20.319218 21.627102 -1.8813883 -8.079306 3.0812652 6.5578938 1.6924331 -10.127338 -1.5234983 3.2118769 23.536741 -7.2012005 -11.212033 -15.50684 -1.4513987 -2.3219457 0.16046335 11.8572445 3.9196277 -2.264979 -11.080322 6.89132 0.43217397 -13.170439 -14.320155 -6.908038 2.052663 3.2376747 -6.2744846 0.3772896 -2.343519 7.5104218 -19.893347 -7.907509 -16.614988 -12.690596 11.737406 -6.685946 3.7893174 13.621189 3.0748162 21.801117 15.247391 -3.9176185 -15.290255 -3.2602582 14.094409 -17.347713 26.362768 19.203213 -7.3371935 5.191016 24.740564 -4.883229 -24.325727 4.6330037 18.075533 -1.0379665 -0.14512919 -8.720021 17.258587 7.4046364 -11.089441 -0.4694103 -6.478616 12.911631 21.484894 -22.367115 -8.34905 10.107963 -14.359961 1.1579747 12.655267 -13.541537 -28.504501 7.8086023 -3.8954837 -6.4245424 10.442539 9.080751 6.8118744 -15.315718 -5.6630583 2.1723895 -9.601216 -7.253092 10.024652 -11.758047 23.799713 8.895641 -4.7826934 2.1917658 -2.0287006 6.052149 15.818599 0.1293428 3.192572 -6.478903 17.650988 8.451439 -11.091605 -10.992366 15.467539 2.6975317 -13.374325 -1.6744289 12.746102 2.0548518 -17.694227 11.401748 5.9062185 9.704002 23.834114 12.377312 -1.3361048 -6.314955 -0.49772695 -6.245535 9.679091 -0.46348572 2.3984964 0.37925878 6.651293 -14.318969 6.36082 9.461507 3.4507146 6.485118 0.19661185 -6.9794836 20.909138 7.991512 -1.810061 15.229482 9.7672615 7.8784394 12.840103 7.524307 -3.470137 4.0721235 -5.7873573 -4.4526834 0.30967045 -20.489408 -15.183962 0.9498943 -25.470192 -0.9255209 8.500774 -2.3830154 1.920079 3.1231732 5.172378 25.721937 2.7290642 -11.981483 8.312087 -0.9392432 3.3350701 1.4909871 -1.0617875 -5.4545 0.5939336 -9.559039 -3.7466776 -1.9717261 5.083048 0.5384382 5.8756704 2.8175983 -15.300379 1.4924163 11.776479 11.242451 13.799013 7.452277 -10.772141 -5.176519 15.40118 -8.723595 2.1699018 -11.529155 3.9089937 -7.70914 -11.349796 8.103185 -10.167925 6.039221 3.6171858 0.2677739 8.497815 7.825502 4.111303 -3.7173886 1.1329188 16.877924 29.036049 -8.000378 10.58271 7.685318 5.1077995 -9.716607 -20.904099 -6.1010804 -6.4734063 20.658978 17.368574 -4.312047 5.25105 -1.2891196 11.535191 -0.008205563 11.842268 1.0660416 20.543036 -16.383093 -2.166173 -20.223278 -0.67801195 9.809425 5.6397414 6.8778105	Rosuvastatin calcium is an organic calcium salt that is the hemicalcium salt of rosuvastatin. It has a role as an anti-inflammatory agent, a CETP inhibitor and a cardioprotective agent. It is an organic calcium salt and a N-acyl-15-methylhexadecasphinganine-1-phosphoethanolamine. It contains a rosuvastatin(1-).
104757	-0.7180946 4.366072 -2.5746293 -0.06585648 -1.9753395 -7.8473372 -6.75988 0.3895502 3.4516501 2.98096 3.592671 -5.4900985 -2.0525002 13.465475 5.8315473 -2.2119925 8.20768 0.082720056 -13.211748 5.910076 -2.6970096 -8.264508 -2.3580804 -3.544836 -2.11538 1.1801546 -0.44243023 10.157324 -0.306946 -2.4683824 1.3744234 -1.9969592 5.2758718 5.8737254 5.7771335 1.2589437 0.25651136 3.420815 -0.19413975 -4.052644 -1.2945616 1.8974819 1.1874785 -5.870229 3.6697595 -5.834103 5.312933 -5.229772 2.2172208 6.3415804 7.3753448 -3.0565524 6.3191314 3.5195928 1.2764196 3.753483 -5.496575 -3.3680608 -3.3091025 -1.5969912 0.08181383 -3.593571 -5.074072 4.765714 -0.4194917 -2.2688258 2.316966 6.8588753 0.3596442 1.0390024 1.6195027 -1.7122244 -1.4928912 0.11630839 0.036193214 -4.3181767 -7.0823603 13.11488 7.0659723 7.037289 -2.4638777 -4.5053296 2.0615344 1.5402491 1.901353 -3.0715854 -0.7633967 -4.8771696 9.741165 -5.4791026 -0.39907855 -2.1868799 -0.56925535 -0.57811993 -0.24249093 0.94774246 1.6834773 1.7059464 -1.0303181 -2.0085275 0.5833051 -8.884716 -8.456282 -1.0616392 7.221528 3.7627583 1.1693832 -4.4240828 1.0520438 -0.26164168 -4.6071534 0.83540857 -0.7022589 -0.57853436 9.50968 -5.3110533 -0.726049 -1.4678075 7.2331543 6.6544003 6.1324368 0.7420717 -5.0605326 -3.546317 7.827486 -10.71912 9.627594 3.0996568 -7.3832464 5.19569 3.2125201 3.5289798 -8.333192 4.8261023 14.95057 5.709302 1.5544981 -0.29712152 2.576725 11.977544 -2.1510842 -2.9017239 -2.07141 5.489882 9.004027 -3.1411352 -2.0877383 2.8234954 -7.1867223 -0.93882924 6.088595 -1.9115298 -13.334928 3.1398423 -3.1287613 0.2699383 8.003509 1.2548779 0.77980757 -7.60575 -6.7018023 2.637294 -1.4361827 -4.1611757 6.6987076 -3.628318 11.907372 5.9941783 -5.9356923 -4.9480247 0.0007867068 5.1690335 6.008708 -1.7934738 -0.09359203 -0.92022216 2.556641 3.0964282 -0.9542075 5.3128896 0.8481353 0.19511032 -8.187276 -3.8202982 2.036369 -2.9894595 -5.302028 2.9573228 3.6908617 1.3884186 1.6359657 0.35371596 -0.08172864 2.6429367 -4.492354 -0.6278222 4.015152 -2.8390055 0.083360046 1.6067708 2.3197823 -6.9819894 1.1490365 6.4643397 0.7341349 0.31571153 -0.22529584 -2.8964481 3.7802188 2.7780395 -1.4124553 4.6902704 0.035584986 -3.220711 1.0702105 3.0118983 0.5889648 3.5785496 -2.266638 -3.6639478 2.2556758 -8.872024 -3.3881025 0.7116903 -4.06581 -5.413427 3.5175035 -3.8808482 2.8353946 -3.5049214 6.1450305 6.614141 5.6588645 -0.9069336 -2.6679676 -0.9459005 1.0299264 0.9120865 -2.5093167 -5.393792 -1.0581938 -8.55924 -8.983672 0.0836301 2.3119216 -1.6739293 3.6203747 -0.6431154 -3.7679012 -4.3986053 2.606368 5.486875 2.799487 2.4917893 -0.6338489 1.3924558 5.5145397 -7.7494597 0.23189616 -4.4632673 -3.1735353 -4.2688437 -3.5993898 3.2838535 -7.184637 -0.09996331 -0.9058088 -0.33726293 1.5539902 5.431422 3.874099 -4.579668 -0.09474687 8.647678 9.932672 -0.40051195 4.6183286 3.4411066 1.8110616 -1.7398677 -12.072914 -4.3665137 -5.0014243 7.56614 5.638711 -5.9380107 -1.799758 -1.075865 8.646289 2.6574898 -1.0490074 -0.4460437 11.630608 -1.2528396 1.6601726 -7.663735 4.5497274 -4.2199726 1.8592911 6.5323095	Aflatoxin Q1 is a member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at the pro-3S position is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a carcinogenic agent. It is an aflatoxin, an aromatic ether and an aromatic ketone. It derives from an aflatoxin B1.
54707974	-2.294179 1.7732145 -1.0086279 -1.8329068 -1.3565408 -5.1457605 -2.438307 0.87117827 0.23369943 0.9440277 4.06323 -4.83171 0.12466866 5.138209 3.8498738 0.13718577 2.7886229 -0.2074974 -6.171946 3.4493697 -1.5405856 -3.7703974 1.0789075 -3.8115885 -0.16023569 -0.28480208 -0.5191232 4.5653315 -1.4171517 -2.2861955 0.19213432 -1.3681549 2.8319454 3.428896 0.40725395 3.587926 -0.20101169 1.6777341 0.80557805 0.26665738 -1.4622015 1.6986399 -1.1863316 -4.4239182 2.0079048 -1.3570809 3.8399065 -2.420202 0.4554996 3.4225583 3.8052378 -1.3122061 1.8111327 3.05763 0.61982757 0.87281036 -3.4973788 -2.1855636 -1.5569384 -1.0309172 -1.2039561 -2.3375926 -1.7102118 1.1572496 -0.83399636 -0.863819 1.8794355 0.9860629 -0.4878803 2.365599 2.8304589 -0.24525589 -1.1898172 0.056291696 -2.409565 -2.6959524 -4.385203 4.297966 4.610234 4.125782 0.102067575 -3.6366532 -0.9085414 -0.095755674 1.4264927 -1.4220512 -2.154547 -0.8286915 4.927965 -0.883909 -1.522486 -2.0843067 0.41811544 0.3117471 1.5429863 1.5827394 2.113739 -0.8170533 -2.4867446 -0.3024585 0.6431228 -4.6626215 -4.3050704 -1.9393443 1.3564351 0.3954472 -0.74067986 -2.8322861 1.0873497 0.18886241 -1.3530551 -0.81737554 -1.878197 -0.5673479 4.0239644 -1.620568 1.1533753 0.0484566 1.3064835 3.3927486 2.9782844 -0.663573 -2.1387067 -1.1836995 3.8017359 -3.504827 3.595922 3.0482194 -2.7655888 0.88597494 1.5263926 1.2333864 -5.905175 0.7729556 5.5337644 3.8302548 -0.6639603 -2.1432993 4.1843495 4.3464894 -2.5653317 -1.1662773 -2.6021886 1.5224762 5.2909317 -5.4888206 -1.8177625 0.93740076 -2.58215 1.5448143 3.6546557 -1.5369804 -7.714824 1.4983978 -0.46662652 1.9979722 4.800276 0.2647627 0.6865811 -3.3624058 -3.0066502 -0.29233766 -0.42501995 -1.1718659 4.9320054 -3.5583808 5.595241 2.9421563 -2.883956 -1.9981266 0.9931662 0.748173 3.61448 -1.342754 1.1653005 -0.57771516 3.2385392 2.8113062 -1.6940714 0.6647106 2.4772503 -1.6269516 -5.0040503 -1.709978 1.465755 -1.4592708 -3.7477643 2.274568 0.323539 1.4024061 1.9824915 -0.38145286 1.3685987 0.73261845 -4.099646 -0.4944381 2.9498558 -2.1566985 -0.2327194 -1.3616669 -0.23668312 -3.0212054 1.2081805 2.885829 -1.0787168 -0.23604953 0.79737264 -0.95322496 2.787737 2.4737742 -1.5688145 3.5670235 -0.008635238 -1.2093422 3.5507066 -0.81231606 -1.0347533 2.3849366 1.6809111 -1.1273992 1.8830225 -2.4128304 -4.1357317 0.7754921 -3.6986299 -0.70515907 3.4818127 -0.7231191 0.42048952 -2.9407532 2.0225523 5.3117747 0.02489701 -1.6786234 -1.1559244 0.08055762 -1.6879351 0.16017967 0.036766216 -1.1754365 0.44098952 -2.2467232 -2.5778315 0.38622093 0.6700016 -2.112593 2.315469 0.73953706 -1.3782998 0.5678173 1.1439439 2.8307824 2.4380982 0.5127858 -2.3826027 -0.70427084 1.1963683 -2.8435702 1.4292102 -3.0452676 -0.47153947 -3.6737547 -2.055977 1.8809748 -3.5871634 0.27863717 -0.30110115 0.98426825 0.091529585 1.3700616 1.5042485 -1.2403425 1.616371 6.4677424 5.0542116 -1.3642178 2.3608732 2.3979504 0.9434436 -0.3360487 -5.098023 -2.2993982 -2.6562836 2.6908436 3.7216542 -3.338181 2.2997265 -0.123624206 2.7576735 0.1935086 1.9237716 0.49541447 3.7122252 -2.0592585 1.3752176 -2.939344 1.0230024 -0.92460394 2.8256817 3.679112	3-O-methylgallate is a member of the class of benzoates that results from the removal of a proton from the carboxylic acid group of 3-O-methylgallic acid. It derives from a gallate. It is a conjugate base of a 3-O-methylgallic acid.
91852931	-0.5293547 5.3677883 0.9400759 -0.51238567 -1.3757274 -15.0821495 0.9418474 -0.6548141 9.140182 3.1452713 -1.5619233 -3.5381117 -7.218968 5.4654956 2.88319 0.3794691 4.591459 -5.378745 -16.423563 8.157991 -4.4388084 -10.724599 -7.524134 -3.9675877 -6.741 1.9972501 1.071315 4.990404 1.4619563 -2.479799 2.0192163 -0.36415967 3.5666826 7.393691 12.673826 0.17371388 -3.1453433 6.0673094 0.81767607 0.60187197 -9.871812 3.2431905 -0.68941164 1.1125102 -1.7295251 -0.10145482 0.27445617 3.6693802 -2.7922645 14.663647 5.082471 -2.5662882 6.4394813 0.8593438 10.108514 2.0617087 -3.2190053 7.5696483 -2.4297502 -0.79849637 3.7551136 -6.228129 0.17040122 5.1658273 -5.114735 -0.84574604 3.353125 4.3684506 -0.5749119 -6.140658 0.789671 3.484827 -6.5574017 2.5632145 1.1612164 -6.0594735 -12.199217 8.7796755 0.97852147 2.2616944 -6.368227 -6.801848 -3.1196573 2.659204 3.3750029 -2.710104 4.9108653 1.5447104 5.10514 -2.6039393 -0.44149238 -1.9213581 -1.593389 2.474497 -2.3403213 -3.0500956 5.45435 1.1874872 -0.26781747 -3.9971547 6.3733177 -2.0510168 -9.724339 -0.9054221 9.015801 3.2505162 -2.18042 0.58451563 0.3820921 2.470658 -5.2941623 3.7464817 3.8006876 -1.2207685 11.027699 -7.7924056 -2.8158011 4.87901 8.300304 5.4834447 6.1987534 1.8132335 -7.7899323 -4.64043 4.4134903 -13.301051 10.692429 6.5829473 -10.800099 4.9475007 -1.3252077 2.9904647 -8.690701 9.681905 15.860826 3.6090472 4.673255 -2.2937107 10.653838 9.705604 -4.5686216 -0.1653955 2.9797964 2.6159036 13.947544 -4.889645 -6.095784 10.387037 -8.1891575 1.47608 6.217861 2.292448 -5.2927804 1.6041522 0.4358343 4.5555344 14.1947775 5.4859476 12.492667 -4.063573 -13.703244 0.59683913 -5.093799 -0.13673508 2.3068776 -2.4264781 20.906246 5.6481066 -7.907027 -2.1569605 5.8645716 7.9069257 5.8795767 -1.2758981 -2.0250194 1.2892404 8.295059 8.167859 -3.1162064 0.6466794 -7.445503 0.71331394 -9.553087 -0.109799474 1.1964867 -2.18325 3.4255402 -6.9151382 1.9418011 -1.2629675 5.77735 3.7056804 3.0276508 4.6295056 0.08230387 5.524925 2.7070196 1.5312984 1.4630592 0.4688027 0.35569057 0.20213795 4.1198626 9.992211 3.6601002 0.16772288 -0.33543158 0.7867952 0.55268455 6.0591083 2.0507038 -1.4550248 -5.8633933 -2.1873045 -2.1601548 6.0909243 -0.80457056 -1.023334 2.6268814 -4.8303742 -1.1859897 -2.7673569 -1.6991794 6.984845 -2.374809 -7.6000104 -6.1431828 2.5727668 3.0691116 1.1875917 1.5053302 2.1988382 1.9934742 2.8389456 -1.9871776 1.3426565 7.104003 0.24575666 -8.663038 -4.2790937 -3.7516766 -2.2010462 -2.7123785 1.0933605 5.862069 0.83058006 1.586011 -3.6637645 -2.3687568 -3.1737657 3.252181 2.1201637 -5.912357 5.2168436 4.583504 6.756906 1.2860495 -10.95901 -3.8033438 3.783656 -6.159996 -3.671774 1.6307322 0.44299573 -0.029674768 -2.8461628 5.1823606 2.4720893 6.545461 0.13314936 0.6151856 0.71496975 0.7292443 1.2578927 10.971013 9.538638 -0.5844896 -4.928783 2.8960156 4.612295 0.2835483 -2.9844234 2.3787353 0.25530228 5.9006433 -7.275719 -5.151635 -3.873737 8.173133 2.759214 2.9341178 -5.993045 12.996152 -1.3626726 1.3919206 -11.5642395 -0.888964 -4.829308 6.041356 2.4962223	Beta-D-Xylp-(1->4)-beta-D-GlcpA is a glycosylglucopyranuronic acid consisting of beta-D-xylopyranose and beta-D-glucopyranuronic acid residues joined in sequence by a (1->4) glycosidic bond. It is a monocarboxylic acid and a glycosylglucopyranuronic acid. It derives from a beta-D-glucuronic acid and a beta-D-xylose.
18230	-0.30657429 0.67930317 0.43395668 -2.8577995 1.065443 -5.228303 -1.1012464 0.054123938 -1.4958569 1.382468 3.8516324 -3.3901885 0.423901 2.89178 0.06829366 -2.1981313 -1.734745 -0.7474832 -7.279691 1.4208249 -1.6544678 -5.066477 -0.6627084 -2.2785096 -2.3317628 1.4025818 0.12612179 5.943835 -0.5260919 -5.4906263 -0.6526566 -4.4160204 -1.6763735 1.4804527 2.945428 3.2594008 -1.4487059 6.3840723 1.797001 4.0388894 -2.3818822 -0.16296926 -1.5973821 -1.4690375 -5.238736 0.7760859 1.8066313 -0.6910408 0.42507628 1.2418418 4.4216394 -0.8080371 3.6594403 -0.01923123 4.504521 -1.9707545 1.851091 -0.27896798 -1.6291795 -2.392206 0.82697535 -3.1924021 2.4418788 3.0647252 -1.9304993 2.6168046 2.4714856 -0.45161352 2.2151353 -2.501256 0.4254892 3.1520507 -4.252081 1.6150275 -1.0148953 0.72968364 -5.2057223 0.7338228 0.90958846 3.8804858 -2.4597456 -1.0821526 -1.892754 2.58701 1.8200674 -1.9427733 1.6079061 1.8511069 3.2268744 0.38294482 -2.7688682 0.77980715 1.6170827 0.63450485 -2.3421595 1.9712883 3.03473 0.74314034 0.5425058 -0.0018313527 2.2619863 -0.7870281 -0.69254345 -1.5143747 -5.445557 -0.16516434 -1.7175071 -3.8710766 1.7882934 4.731834 -3.7531083 -1.3800511 -5.546428 -0.6450743 3.2773564 3.6076562 0.9124605 2.7318623 1.3437897 1.8006511 3.9028604 -1.3595519 -0.7669151 -0.40748835 0.012316383 -9.16216 6.34717 7.824304 -0.44001442 3.4851239 3.6272802 -1.7569416 -4.084307 1.8613653 2.3435452 1.6812912 0.6689932 0.22906043 8.258964 1.5328612 -3.0238621 0.30462193 -0.50798965 2.0876942 6.1437197 -6.2226496 1.0109892 3.455925 -2.4799287 -0.11897223 0.88540334 -0.15175126 -7.8759108 0.88746244 -0.54083645 1.9292996 1.6471554 3.1384857 6.5653033 -1.2561362 -4.349133 4.099406 -1.1925374 -4.8755956 1.8882647 -3.3052626 2.4104857 5.162259 -2.0063107 3.464168 3.5586715 5.9654856 1.2257936 4.444023 0.24134268 -0.11235282 8.162781 3.4242234 -3.387326 -5.3340263 2.6926844 0.60554427 -3.7036433 -3.134948 2.0892818 0.57800895 -6.5654173 3.2235675 0.5447175 2.890104 6.5653763 7.234428 1.0721586 -1.8638719 -0.2907204 -0.4446879 1.9620563 3.1488788 1.2879217 0.09186629 -3.2548792 -0.70789385 0.8679943 1.1490097 1.910881 0.39192963 2.1174285 0.020527676 3.1759436 2.2708986 -1.6031424 -0.64078784 -0.7542502 -1.358054 -0.67467004 1.733946 -1.8646945 0.45285356 3.8453035 0.4158839 -0.3102353 3.5893533 -2.6645927 1.3495429 -4.9194674 -1.1614888 -1.7835691 1.6611326 -0.96230876 1.3989315 4.292849 3.382589 -2.6260026 -3.7198346 3.9986827 1.2917415 3.9681292 -1.0768337 -3.5234709 -0.5329841 0.16130322 2.3758314 0.84774774 -1.343087 1.6216896 -1.0474669 -0.81603867 1.9717927 -1.5960627 -0.042928383 1.7672733 3.8256004 -0.5215145 0.7427619 -0.3464126 0.25330102 2.7574983 -0.5103106 -0.24623796 -1.6769104 2.7815628 -3.274708 0.42691875 -2.464445 2.7962182 2.5511289 0.3948237 -1.2928979 3.2952356 -1.2436885 -2.616938 -0.30276844 3.9683714 5.2406206 3.0752344 1.140527 0.10474521 -1.2916888 -0.64198273 -3.3251429 -2.555165 -0.10860935 -1.0256717 0.6702293 2.043098 0.9433285 3.1583219 -1.8685644 0.8672707 -1.3187997 6.779735 2.5548005 3.1993122 -3.6960096 1.0271521 -7.0441766 -2.515486 3.275121 3.0076563 2.7691863	O-acetyl-D-carnitine is an O-acyl-D-carnitine in which the acyl group specified is acetyl. It is an O-acetylcarnitine and an O-acyl-D-carnitine. It is an enantiomer of an O-acetyl-L-carnitine.
24031038	0.2782579 6.1739554 -0.5261211 -6.1987376 -1.5299811 -6.7149076 -6.7955728 6.1857705 -5.04487 6.835463 7.193549 -6.37425 1.6420127 4.3685756 3.0357943 -6.2254753 7.3032293 0.95419776 -13.23411 3.7514677 -5.516533 -4.7282243 -1.596598 -9.513447 -4.0905857 -0.28279805 0.7848948 12.352372 -5.7592754 -7.197231 -0.5905878 -1.5700984 3.0166407 8.457638 3.8207133 5.6676292 3.4034941 6.3846884 -1.5722892 1.8648424 -5.058744 3.4279943 3.434244 -7.4109287 -6.2579994 -4.530978 8.394271 -2.780882 -2.6180146 6.735934 9.618466 -0.038689956 6.9030094 2.4137888 0.6591183 2.6308122 -2.2617495 -5.824099 -5.1833835 -1.793457 2.5822363 -4.9597645 -0.19132838 7.612173 -1.3895402 1.5512784 2.2902312 0.100498796 1.5979177 3.7707138 -1.6528213 4.956754 -7.0901656 4.621776 -1.2483188 -0.38954175 -6.9520655 8.984826 6.068265 8.407513 0.15900339 -2.8434715 1.9446914 2.4480195 -0.052252445 -2.810581 3.7030096 -0.5530479 12.30423 -3.2150102 -2.489962 -6.316908 1.2083956 2.6906652 0.82083225 2.3722217 2.7788146 0.89862907 -3.1152039 1.4802992 -0.48993853 -3.48453 -5.0989227 -3.5442393 1.919153 2.6795795 -0.499903 -5.6241827 2.7198536 7.603238 -5.6204767 -4.183166 -9.545626 -4.479526 6.777006 -2.8586476 3.5104182 1.2766299 1.2309029 9.139212 3.24031 -0.75228876 -5.962241 -1.8031279 7.3663187 -13.754355 10.063295 8.9243555 0.86247027 7.0263543 8.903972 -2.7723732 -9.392112 5.636813 8.97944 4.391968 -2.9995434 -0.93925655 8.263957 6.749297 -6.6014895 -1.3167238 -0.44712383 6.0092278 14.642877 -14.886329 -4.3671246 6.497377 -11.28376 4.0196486 10.042507 -5.542829 -14.514154 3.7197366 -2.7110288 1.3827497 5.4719796 4.7568307 8.078334 -10.295544 -6.2303486 -0.5794733 -6.3464437 -5.7350683 4.6959343 -1.2917999 16.263664 9.44186 -7.5682793 -2.6207998 2.4208505 3.572158 6.4645777 -0.87753654 2.8050091 -7.0952954 9.084981 4.9995656 -9.255638 -2.5493455 7.903073 -2.34694 -8.821966 -0.59484506 4.9942937 1.7266008 -7.703901 4.9861326 -1.0577246 1.8075744 9.220494 1.683802 -0.4658489 -2.4287531 -2.6983736 -1.4886608 5.669633 0.51073027 1.2643706 1.8585186 -2.816853 -9.955535 3.116961 7.7886853 -0.7505879 0.21704015 -0.5031041 -0.84106743 6.804209 5.5454726 -0.59200543 6.7615128 2.0793557 -3.2738383 6.086968 3.6079407 -5.55341 4.146224 4.309431 -0.7290589 5.0315228 -9.805926 -9.659428 -0.85073364 -14.37481 -0.23986581 5.1934667 -0.65958273 1.0776558 -0.6356088 3.725735 10.509064 0.521353 -4.382688 -2.224583 1.8523229 3.1013045 0.46919972 -0.8304053 -3.973677 2.3876295 -2.4729946 -3.9358213 -1.306305 -0.2737423 -3.4583309 4.3999844 -0.03863831 -6.739728 2.8667572 5.0352836 7.9493084 4.9612885 -0.31267568 -4.07868 1.9361027 5.4551725 -8.211179 -0.638366 -6.760796 -2.5621858 -3.8563008 -5.9453216 0.6527779 -3.4049454 -2.161709 -1.9244118 0.78222233 3.6146212 2.593572 0.07908954 -2.8134084 3.5683765 8.974679 14.127975 -2.3995283 -0.19765481 4.1700764 0.15307406 -0.53036284 -11.195301 -8.369337 -8.253412 5.218656 7.15198 -4.063392 1.5668573 -3.0005596 10.532637 1.5675933 6.7480636 1.6166588 12.86827 -3.33591 3.1748438 -11.387422 3.8080616 3.176655 2.7271216 7.9939604	3-[(4R,5R)-4-carbamoyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-oxazol-4-yl]propanoic acid tert-butyl ester is an organooxygen compound, an organonitrogen compound and a tert-butyl ester. It derives from an alpha-amino acid.
25195379	12.180528 26.065632 3.0124075 -9.405721 1.0224073 -33.96752 -6.223823 15.079417 9.12923 21.164852 19.484346 -21.403885 -3.838187 18.27943 6.7514086 -5.022574 17.838375 -5.52187 -44.253754 21.302032 -27.53586 -27.977398 -27.386196 -17.524027 -26.755583 9.86011 7.947453 32.41491 -7.198823 -20.764076 0.99254215 2.4769187 1.6146456 23.652252 31.683556 6.944915 1.1037008 22.119566 -6.1786714 4.1309276 -19.819874 2.7449021 4.3027797 -7.959647 -21.994127 -2.2770014 10.346102 0.9851511 -3.924195 17.395617 25.293139 -5.728698 17.653769 7.9641027 23.267576 1.3450723 2.9682267 6.827389 -9.928138 -13.887753 11.014456 -19.293207 9.948722 28.201496 -11.863172 -4.3232093 10.0403185 9.380887 6.9233966 -1.7772683 -5.000314 13.879824 -29.45486 9.692908 3.0840526 -4.063905 -24.216911 16.454426 8.912288 11.559426 -12.463676 -11.248101 -3.2674582 17.912676 4.2538877 -12.083391 18.888742 2.9075572 28.174051 -14.237094 -0.035367668 -4.3596396 3.4769828 6.960982 -10.044779 5.9872565 15.093134 -1.0642287 0.3420098 -1.576654 12.309275 1.4225914 -21.395144 -2.0546446 8.291834 0.6079464 -9.384521 -5.7058115 -0.24181762 30.279531 -27.000244 -4.0680037 -4.3443885 -2.4832158 21.756351 -11.002603 -3.655145 3.6709454 19.991049 20.522518 20.106812 1.8796189 -31.159573 -2.3750126 17.177252 -32.29844 40.27644 20.29973 -11.354781 27.154842 16.790932 5.1516004 -28.873714 23.407207 36.274784 1.4887295 13.456392 3.8538394 35.99836 24.200153 -8.579068 -4.3480496 5.7788596 20.520414 30.191055 -25.908533 -14.671544 32.065453 -28.907022 4.8297105 14.327591 -1.1920571 -31.36139 5.653729 -1.8809562 2.672373 28.911915 25.50386 30.899033 -16.029541 -23.93337 1.7455635 -29.008896 -14.059025 -5.67885 -14.125539 42.45898 14.847774 -23.698439 -6.710796 4.558681 16.318325 14.1152935 -3.2552357 -2.3850925 -10.291869 26.614857 22.184288 -5.0703526 -2.843683 -1.3650169 2.9523222 -14.103903 0.22336444 19.548054 1.9722134 -1.7173125 -7.0539804 6.610873 2.4364717 23.570366 18.964888 9.128639 -12.585382 -1.5756714 11.579247 9.581995 -1.930899 -0.36723542 2.5927098 -3.161578 -7.562226 19.196917 23.865288 7.9898286 7.948469 6.1879435 -3.5291495 15.074199 20.160885 7.777245 1.8517796 -8.468325 -0.8191628 1.166119 17.432285 -4.5067806 5.558893 12.02665 -2.81976 -0.3093464 -16.453026 -11.164574 10.5471 -16.895103 -18.854486 -12.927524 4.6939797 1.0001928 4.801515 2.7782207 11.886154 -4.965026 -3.1506817 1.4342629 5.5678577 23.01639 -3.5182416 -4.664819 -14.088639 -1.251442 0.3833513 -5.4907293 -1.9447647 8.185848 -3.2800002 -1.5522717 -5.0660686 -6.1952467 -8.758016 18.742542 9.2225 0.45962495 4.6716676 -1.6173183 17.101404 8.854354 -25.174454 -5.4889636 3.7895916 -9.511929 -8.289418 -7.836896 -0.5665172 2.7214487 -6.8688765 11.574862 0.5492982 14.576419 -8.863882 -1.4868793 3.7454934 9.170776 1.2983179 33.70077 6.406914 -3.6204069 -17.183645 -2.8820226 -3.4698637 -4.3850126 -10.05858 -5.130199 1.5186208 13.64344 -20.309368 -12.982911 -9.153357 19.120419 -2.248695 16.632597 -8.248595 30.266571 -7.468342 -3.5843213 -31.277418 -1.4140348 5.620828 10.420386 11.734572	3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a mouse metabolite. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-).
53262320	-10.051947 23.508656 9.672907 -4.198395 -1.135606 -56.89852 3.5828133 -3.5694723 31.150852 9.764324 -0.061862946 -14.857641 -31.247713 26.217144 14.946839 -3.153111 15.655508 -24.142982 -73.99145 32.241264 -21.469261 -45.582237 -28.288387 -12.933196 -27.975876 9.395327 3.920203 18.865202 5.5199494 -20.528753 8.6854105 -7.052544 3.613095 25.65492 52.747993 0.867476 -14.771135 30.152765 -0.13859008 0.2756939 -31.823004 8.450436 -8.668128 -1.1450162 -8.624294 -3.012574 -3.7320602 18.546436 -0.46013004 61.299854 21.573278 -7.377009 28.513763 -0.60542804 45.190052 3.5712547 -9.471901 29.39777 -11.736356 -4.0235467 8.917799 -22.98507 5.1959925 19.532763 -16.93397 -0.6164489 14.15521 12.946063 -2.3761833 -21.916636 0.33620033 14.426947 -32.159702 14.2502365 -1.9245785 -17.80984 -49.252064 32.895683 -1.155456 12.053413 -32.09245 -18.270832 -11.900806 10.806509 16.81385 -10.37751 24.886562 6.2199454 25.13641 -10.549528 -6.5317054 -4.4965343 -1.9559559 7.293229 -4.3327575 -8.311471 19.7126 10.326613 3.8055763 -10.471058 29.682713 -5.6735077 -35.962315 -3.420394 27.976553 10.706233 -6.21074 4.6508 0.88873315 12.635293 -22.013779 13.806858 7.953855 -5.671452 41.110878 -27.03877 -12.186865 16.290346 29.536482 20.732328 26.148035 12.374593 -31.611073 -9.660086 16.916662 -56.871017 48.506237 24.517479 -39.314476 21.277607 0.3811097 10.183763 -36.159527 45.81982 60.910095 11.305815 11.1923485 -10.38611 43.726337 37.412052 -25.025331 -2.1431918 7.585962 10.751351 59.919994 -20.563866 -20.896963 44.32611 -36.49347 5.2889194 23.73812 12.004021 -29.172773 13.501355 -1.106925 14.922496 50.268063 26.742136 54.46817 -16.189253 -50.10001 5.823796 -20.930174 -2.385826 15.90029 -4.1730075 78.567795 21.510534 -28.71131 1.5720208 23.643476 36.655834 18.35737 -5.3825464 -11.287963 2.192801 34.438442 35.68382 -10.858802 -10.549151 -32.39237 4.4095507 -30.295488 2.070144 3.1200778 -12.14742 6.7635365 -19.141636 11.85054 -0.31539488 17.821001 18.151161 7.6009016 16.280035 7.048442 16.500174 5.243026 3.3059065 6.4271326 4.7635956 3.9418967 0.13452211 17.647282 38.657463 16.988598 -1.6900033 -10.435922 2.9222827 -0.6669052 19.811434 8.736607 -10.432482 -21.905642 -11.00661 -16.958101 24.686638 -3.2870734 3.4424455 12.570842 -17.69678 -7.1251755 -4.443218 1.9494624 25.293568 -14.49306 -26.377039 -28.56925 9.076183 11.253834 14.667177 1.9789492 8.291564 7.6326494 3.9877493 -5.127459 -0.80434483 30.37481 -1.271691 -40.804558 -19.219568 -10.285271 -4.6647744 -2.5653343 -7.724067 28.654558 9.21443 2.7270997 -20.676857 -6.42768 -8.558294 12.260079 9.886844 -16.794107 21.907965 18.68715 21.619911 2.1784098 -39.764614 -16.869703 16.420773 -20.750286 -13.316663 5.1168075 -4.2167845 6.406479 -7.7514796 19.777092 12.541168 29.479588 -6.8757415 3.8590307 -3.6452286 -1.6277102 0.11584172 44.083485 39.718178 -6.0769696 -19.887564 19.194756 17.557219 -0.73603237 -8.849773 7.068837 5.2900405 29.751379 -22.010748 -19.617788 -12.443169 36.45417 10.849629 10.744798 -17.161667 50.24131 -12.279546 8.332736 -42.4274 -9.999517 -12.234283 20.975763 10.034907	Alpha-L-Rhap-(1->2)-[alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->1')-[alpha-L-Rhap-(1->3')]-D-glucitol is an alpha-L-rhamnoside consisting of D-glucitol having an alpha-L-Rhap-(1->2)-[alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap moiety attached at the 1-position and an alpha-L-Rhap residue at the 3-position. It derives from a D-glucitol.
86289710	1.0276954 2.6072085 0.35655427 -4.7124887 -0.97617245 -4.2832193 -1.9950858 2.7969398 -3.48431 2.4364395 4.230946 -5.800637 1.4396565 -0.6545227 -0.30294165 -1.7568566 0.19942221 2.1125364 -6.87149 1.057497 -3.144008 -3.3814213 -0.30215386 -8.487081 -2.8261504 3.7857606 1.5789146 7.389429 -3.6487164 -3.916212 0.29224554 -2.685871 -0.9298137 4.321837 6.0293655 4.812662 -2.1446342 6.93851 -1.6107275 4.3414197 -0.89036775 -4.281968 -0.9892821 -1.6326501 -5.6482415 0.6826837 -1.0947886 1.3674953 -0.8151794 3.9189754 4.4157624 2.3074906 2.7347078 3.1392844 2.269768 -3.1594253 0.6452911 1.027868 1.0509821 -2.783687 -0.71474445 -6.2480874 1.2224814 7.7283196 1.6560142 0.66028166 1.2429203 0.3907321 2.1409478 -2.48958 1.5947744 0.78963476 -4.0062637 2.353574 -2.1295376 -0.11495967 -2.6200974 4.3935404 2.3084161 2.7134192 -4.565166 -0.9717528 0.20056793 4.9250393 1.5610855 -2.1836298 -0.2207194 1.184628 7.3968916 -3.245439 0.46904236 1.8983008 3.7362409 -0.164936 -0.18060909 0.079418264 -0.14221558 -0.56672156 0.6209177 3.7814577 3.4461899 1.2335229 -3.7414885 -1.6647288 -3.5866857 2.773825 -0.98040843 1.5299783 1.8640757 4.2982364 -2.680459 1.192954 -6.065441 -2.1277742 0.94437313 -1.2525493 -2.252313 4.272558 3.397804 6.5263968 6.263156 1.9411134 -1.8550129 -0.19190711 2.1384532 -8.33082 4.989231 7.3828206 -2.4102068 2.97683 6.1592965 -4.1302032 -3.9631333 2.0001683 4.266777 -2.0561883 1.6306822 0.9931279 9.087667 0.41423613 -3.2876675 0.7644816 -0.06684774 3.3562071 6.085817 -10.475309 -3.594535 5.6649194 -4.410114 0.19294578 0.24806294 -1.3976431 -5.291516 2.750012 -1.0658967 1.4214982 2.7893105 5.667438 8.073117 -1.4072663 -6.060422 2.2288918 -1.3834327 -4.5814853 3.7757285 0.2695616 4.0306478 5.987468 -2.2906742 3.0486372 0.92791855 6.136739 -0.5125308 0.9498607 -2.0408692 -0.46210408 7.9488688 3.3584268 -6.8177023 -7.022449 1.2526177 -0.6426202 -4.365111 0.6605767 4.4072833 2.8605874 -2.640562 0.3909492 2.7160847 5.100602 2.4241946 7.4681277 -0.5974093 -1.2655911 0.67426634 1.9646016 3.0047224 2.9311357 3.3429067 1.0027597 -3.0960085 0.8551291 2.0972986 2.2289639 0.74626076 -4.5601854 1.3776442 -1.3267013 1.6128575 -0.5558923 -1.3976687 0.3900108 2.6099007 -5.044898 1.4541684 -1.1385379 -3.1441934 -1.6467094 4.889128 -2.2566962 -1.8140026 4.316594 -3.6776848 3.3311625 -9.9429 2.124717 -3.660884 1.5108842 -3.2049763 4.866402 0.9741722 2.1840122 -2.903679 -2.5387053 0.98706156 -1.431421 5.294059 -0.781063 -3.8439095 -1.3058125 -1.990491 -0.9438738 1.3769816 -1.2057998 2.3409753 2.0661252 -0.5245293 -1.2810664 -3.217173 3.959084 4.4918447 0.11200786 -0.95815957 2.4949872 0.32952082 -2.485712 4.98 -3.770147 -3.174569 -1.8589256 0.9534853 -3.586255 -1.2729633 -2.0833821 1.7821676 1.529412 3.5855846 -3.1524136 4.1083302 -2.6112874 -2.4240038 -2.5095608 0.0943346 2.0852373 1.0287021 6.517917 -1.7890648 -1.2870289 2.8196354 -2.9282162 -4.9612155 1.6797485 -1.0652515 -0.3468909 4.249593 2.3071446 -0.06737288 -0.4200027 3.9159236 3.8905118 4.3951216 0.7114985 3.2116616 -1.7708769 0.44967502 -4.5612197 2.3168223 0.09110764 2.7635572 3.1565125	(2E,12R)-12-hydroxytridec-2-enoic acid is an (omega-1)-hydroxy fatty acid that is (2E)-tridec-2-enoic acid in which the 12-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a medium-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
5784	-1.9637547 2.6789865 -2.4857752 -1.625011 0.7907578 -3.5475528 -4.9046164 1.0838207 -0.48350173 -1.4979913 2.568702 -3.072252 -0.50608635 2.1519158 1.1126596 0.84187496 1.2287416 0.11473141 -6.667738 3.2503102 -3.237261 -2.756683 1.2192805 -4.0484786 0.8305841 -0.3596775 -1.1925433 3.0343094 -0.31679597 -2.812911 -1.4968266 -2.2277725 4.042166 3.9700253 -0.27430508 4.6675963 1.8884172 1.1248517 0.8587376 0.29517257 -2.8225007 0.039828047 1.3040185 -3.7424068 -1.5172888 -1.294165 3.7403557 -3.356566 -1.3596592 2.2427497 3.2052155 0.68751276 3.340609 2.3286982 0.82896096 1.5387871 -3.120245 -2.1766112 -2.6863198 -0.19153658 -0.13615324 0.31839 0.18689768 2.3373113 -1.8834732 1.6967428 1.2197263 2.5264359 -1.2620776 2.1501348 1.8883957 3.324803 -0.14832321 -1.2136763 -1.6016841 -0.8436636 -1.083642 2.403924 5.1334534 4.413538 1.3888853 -2.6737628 0.20947345 -0.5149459 -0.35261554 -1.1313772 -1.3199836 1.1592306 4.1147985 -0.12932414 -0.58294 -3.2025223 0.40200064 2.3720589 0.32271802 1.5785621 -0.9553604 0.40656212 -4.8264313 0.1414992 0.5523567 -1.6191866 -4.009587 -1.7541083 1.6847389 0.25808907 -0.7842473 -1.0160488 0.3524907 1.0379589 -0.60614735 -3.3010995 -1.7673389 -2.1907625 1.9543053 -1.5541565 2.1864524 2.0036316 -0.609082 2.492451 1.2330583 -3.2897491 -2.6772695 -1.5820184 2.3415785 -1.1833969 2.7181618 1.8973886 -0.16948915 0.043052923 2.1714559 -0.3899988 -5.2639737 3.153913 4.0849175 2.5450356 -0.6553708 -1.7943319 2.7060637 2.537271 0.29315892 -0.5856956 -0.670618 -0.08158328 4.122178 -6.0129046 -2.331011 2.2567527 -3.3050454 0.28376082 3.2984824 -2.2121007 -4.213061 0.44223478 1.4469485 0.117788345 4.5058427 -0.9604867 -1.3898824 -2.9293811 -0.42097467 -1.293222 -2.7627602 -0.57523257 1.8469937 -3.5408444 7.195813 2.3327272 -3.069389 -1.22233 -0.9347728 -0.5941565 4.5857873 -1.8445253 2.3440433 -2.1344981 2.6710372 -1.0975325 -2.3382456 0.0777829 3.4682858 -0.023931772 -3.328523 -1.2035794 2.989658 0.7900127 -4.600878 1.5818774 -0.94526386 -0.23065206 5.2814255 0.07058352 0.012175068 -0.89643097 -3.3829377 -1.5295496 2.0721657 -2.006822 -1.1449285 -1.8692018 0.52128816 -4.5146594 1.472629 1.5911211 -0.057670143 0.50343996 0.042953312 -1.4913894 3.1039662 0.853151 -2.7354605 4.355714 1.9852432 0.37286395 4.362214 -0.12347484 -2.6780043 -0.5851879 -0.5707678 -0.9488467 2.2608857 -3.8614712 -4.3473043 -0.56517035 -2.6707416 0.14462039 1.9710715 -3.4051454 1.3614519 -2.072124 2.5505579 5.267574 0.9872946 -0.560072 -1.0780892 0.6505696 0.44108176 0.5707302 -1.2657485 1.8651649 -0.24797 -3.30568 -1.0646424 2.9090462 -1.9373741 -2.4474177 3.628778 1.1092389 -3.5422473 -0.0949332 1.9202513 2.4384606 1.5913067 -1.6305541 -3.2021344 -1.3791395 2.8999388 -0.9096901 1.5906835 -3.4614112 -0.49623463 -0.4293118 -2.1920946 2.2286484 -4.2284694 -1.7191784 -0.22877832 0.34591135 0.63701874 1.5544739 1.7738328 -1.7099847 1.1623821 5.375568 5.544201 -3.501503 1.0098855 3.3929224 -2.1039588 -0.2724351 -4.8942637 -3.006875 -1.213625 2.8624072 0.6027497 0.05365993 2.2356124 -1.1484426 1.2777052 -1.3539122 1.6885203 1.3858018 1.650938 -3.1612651 2.4734104 -0.71680653 1.5256871 1.8349737 0.62859124 2.0912578	2,5-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 5 are substituted by chloro groups. It is a chlorobenzoic acid and a dichlorobenzene.
7461	2.172782 2.1908984 -2.1404874 -1.8878745 -2.2346985 -0.95719945 -4.7290726 -0.06500855 -0.59185416 2.8137631 1.0585072 -2.731022 1.3153572 6.6300006 2.326262 -0.09928957 1.0442314 -1.2310772 -1.7580223 2.7296276 -3.61481 -3.075296 -3.4531567 -1.6042196 -2.49251 0.70228446 0.1368337 5.3050203 -0.82610464 -2.6123018 1.02469 -1.1138932 -1.0164917 2.819823 3.4331336 1.3923284 0.7093058 0.52060014 -2.9766755 0.69336075 -0.7376647 0.7157101 4.781321 -0.660486 -0.1861159 -2.4873657 3.1497784 -2.2267413 -0.06425141 2.0363886 3.9544733 -2.1026962 2.0134668 0.050160572 0.4148487 1.0733883 1.0802925 0.14404353 -0.585009 -0.43277338 1.2631592 -3.4762418 -1.2161996 3.8201718 -1.3268138 -1.010367 0.19654906 2.5628219 -1.7169573 0.51903594 -0.043039635 2.7749708 -2.2067707 -3.1012459 -0.06608427 -1.4262335 -0.85849273 2.8600457 3.0429068 3.3082361 0.21169996 0.68476206 1.8827865 2.6069725 0.95279944 -2.5449722 1.6806333 -2.8285282 5.849793 -2.4075828 -1.2875843 -0.7568733 -0.09456983 0.51189053 -0.8841183 3.3307326 -0.67803055 2.0034394 -3.4503648 -0.13194421 -0.41733444 -4.689415 -2.666191 0.26742572 1.99907 -0.13277508 -1.7142122 -2.0812142 -1.0749165 0.29119045 -1.2568698 -1.5841787 -1.631477 -0.31521428 1.4641128 -1.0176816 1.37372 -0.06918989 2.058114 2.533483 1.2869549 0.17199196 -0.2942196 0.5157236 2.4369066 -4.0760064 3.7911677 1.1317179 -0.8672727 2.0113845 3.9347389 1.2398518 -4.392505 -0.8408654 3.0541797 1.256366 0.35603654 1.6665524 2.4653707 3.0013714 -1.7701095 -0.19392374 -1.9705551 1.0010178 0.89797956 -3.9741027 -0.553498 0.091447875 -2.7402472 0.49021363 -1.2193223 -2.8948283 -5.2864275 1.569697 1.0684317 -2.6430733 1.0716436 1.8041669 -0.2916847 -1.8990583 -0.426266 0.38358408 -1.3976644 -2.2228353 -1.0272827 -0.49296474 0.59922826 0.9127503 -1.1352365 -1.7471089 -1.0755386 1.0641677 0.70629966 0.7107324 -0.33134884 -1.591149 -0.8434058 2.9722996 -0.93435335 -0.034130476 1.7864839 2.2459636 -1.1820525 -1.1756517 1.8673102 -1.3978133 -3.363349 2.5352886 -0.3474764 2.179247 2.0190902 2.004765 0.028365292 -1.7620292 -0.47424996 -1.4657556 0.6293161 -0.90620464 0.9180297 1.1926286 2.0192747 -2.4277225 1.87086 2.9855564 -0.51080704 1.300971 1.8446336 -2.4950569 2.0007858 2.2642968 1.3825744 0.67836475 -1.4474467 0.5469964 -0.25138578 1.3501151 -0.22697783 0.76507306 -0.8312826 -1.9394257 1.5339673 -3.069902 -1.1960533 -0.9059708 -1.6410909 -2.5329337 0.70487577 -0.3020403 -0.23373133 0.0505566 1.4828365 2.2719872 2.481606 -3.7844782 3.8003917 0.61207867 0.15330029 0.21036315 1.9150165 -2.222571 -2.4342756 -0.34085873 -0.3022769 0.38183838 -1.0662192 -0.9110716 -0.14742053 0.9688417 -1.6246125 -2.918049 0.47956926 2.2825046 1.304818 0.2964244 0.15143879 0.79111785 2.3387537 -0.61828834 0.9530257 -0.4554398 -1.975147 0.5201079 -3.8113708 0.036805924 -2.9115212 0.01212357 1.1637818 -0.07215869 0.035984784 1.0408317 0.50722396 -0.5176078 -1.7917278 2.934448 1.525318 -4.524889 2.399245 2.5553925 0.0058216453 -2.1283333 -4.243136 0.30685234 -1.2699301 2.6008742 2.1205528 -2.7281477 -2.6141741 0.95871526 0.79798 0.55758375 0.46971864 1.6373978 3.6057556 -1.2413619 -2.1309834 -5.026186 0.39957052 -0.5033437 -1.5866704 1.686173	Gamma-terpinene is one of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and beta-terpinene being the others). In gamma-terpinene the double bonds are at the 1- and 4-positions of the p-menthane skeleton. It has a role as an antioxidant, a plant metabolite, a volatile oil component and a human xenobiotic metabolite. It is a monoterpene and a cyclohexadiene.
159776	-0.17403483 6.570536 -2.6692488 -4.323973 -3.8374574 -8.2111435 -3.9033635 -0.23861971 1.1744087 1.6985049 7.790566 -7.6728473 0.1428042 11.2506 4.4243693 0.088459104 9.423507 2.3273907 -13.252052 5.8130264 -1.5840952 -8.098532 0.61991084 -5.764647 0.28751895 -1.4342346 -0.32423282 10.881179 -1.7753522 -4.684139 -0.27161357 -1.575683 2.1100197 6.8822775 4.284684 3.6227434 -2.5001283 4.979346 0.76925796 -1.4243723 -2.5815227 1.8733189 1.4301094 -9.13433 1.8258344 -3.2645168 5.462373 -3.5428326 1.3020531 6.7924027 8.563684 -1.9392735 3.6813116 6.0211906 -0.9513234 4.6202984 -6.217278 -3.036684 -3.97441 -2.2934358 -2.4298134 -2.1270578 -4.913714 7.199865 -3.117599 -1.9699643 2.5372536 6.1796007 -3.1563659 6.522553 2.184525 -0.16622558 -3.753493 -0.2311884 -0.72075677 -6.36514 -8.910595 13.197952 10.417981 11.342698 -1.521805 -5.6545467 -0.9418945 4.3369675 0.97948265 -3.3629596 -0.2281383 -5.628081 11.876936 -5.0752335 0.20067787 -3.392371 -2.7777135 1.8091104 -0.49618822 4.751169 3.1437821 1.6207061 -3.9074087 -0.7702978 1.8794677 -9.668633 -11.337361 -2.1607857 8.281051 1.2177241 -1.6632359 -5.2105885 -1.0195516 2.3166254 -5.6895895 -3.0153205 -1.8976303 -1.2509562 9.975642 -4.235311 0.9259672 -1.428257 4.3346853 7.0468884 5.6812887 0.45252383 -8.230678 -1.88492 10.766216 -9.634888 8.7568655 4.6261497 -3.6582348 4.6572704 4.5714297 0.79555565 -12.473689 2.4948425 14.662059 7.629851 0.84491944 -2.1361074 7.090537 11.765356 -5.5971327 -1.9781355 -5.1739197 3.2016425 10.77679 -7.3373847 -6.333219 3.0306635 -7.5136037 2.545524 8.670588 -2.134186 -18.317371 4.5996213 -2.0993838 2.0447724 8.990321 3.4039295 -0.26468763 -9.141128 -5.6148953 1.7312808 -4.249298 -2.1858778 4.8771486 -5.0843186 16.279741 6.414883 -7.0657873 -5.54614 -0.38784394 3.8147976 6.4323864 -2.5560336 -0.5263674 -2.0218534 6.1328993 3.5007148 -3.0947883 4.678051 2.0883963 -1.6704577 -10.157245 -3.2424974 2.92906 -3.9289722 -9.06805 6.5230484 0.6349132 0.58249724 3.3367326 3.3807945 2.1796067 -1.3381054 -6.579249 -1.7304724 7.5088034 -3.0890212 0.008962993 1.8009584 2.1883945 -8.799309 2.6857843 6.1950665 1.8010254 1.2534043 0.48269945 -1.9653907 6.2405324 3.776848 -0.011367105 8.6116495 0.048895527 -1.6270075 4.5925574 1.2466118 -1.4809337 3.2906058 0.8986141 -1.5832736 2.4886136 -7.693512 -2.9801395 1.6850996 -8.195658 -3.6768248 4.8472986 -2.7869024 2.5109885 -4.948754 7.41328 8.845894 3.2582827 -3.257275 -3.1107466 1.2650472 -1.0484914 -0.79596406 -0.8471221 -5.790996 -1.1777495 -7.7040544 -7.6385746 1.0253333 0.013707405 -5.9115286 3.644659 -0.50708514 -2.8156776 -1.7458054 3.8878908 5.2398424 1.9019295 0.43937725 0.15726933 0.48331484 4.2807813 -7.2470536 2.6477976 -4.8771734 -1.7938077 -7.751491 -7.102833 1.86659 -4.7750077 -0.20655246 3.1814146 1.6198176 2.6557457 2.0834858 4.089392 -3.1461313 0.89690065 13.274511 10.2923565 -0.7196951 3.6802351 3.8363683 1.947927 -3.358436 -13.8221855 -8.1546755 -6.913841 7.327323 7.1514573 -6.9013257 1.867214 -1.7409381 9.338633 1.7905449 1.0265096 -0.86249924 12.727149 -1.2566345 1.9652486 -9.278528 5.9620876 -2.8815284 4.039464 9.331459	Aklavinone is an anthracycline, a member of tetracenequinones, a methyl ester and a tertiary alcohol. It has a role as an antineoplastic agent.
67282141	5.67686 7.624786 -3.6318579 -4.546777 -7.4721227 -9.116215 -9.948001 -2.211369 -0.66882753 8.8464575 6.5909495 -9.332215 0.46067804 15.762292 5.794702 1.2595797 7.6177692 -3.3320842 -10.485614 7.649081 -9.21215 -9.76677 -8.35073 -3.7570632 -11.0549135 2.8925757 0.7516506 18.048914 -1.9412755 -7.366975 1.2735281 0.15059836 -3.1371584 7.348289 14.300059 3.093176 -1.6190965 2.3528826 -7.7515926 2.9998207 -3.4476535 0.8617443 12.3154125 -1.156779 -2.3266406 -5.251704 4.4091263 -2.8273728 -2.9463181 6.0801845 9.429821 -4.356749 6.0224495 -0.2479933 2.4698632 5.8801804 2.494243 5.386116 -0.71910447 -2.443473 4.4639215 -10.818446 -4.158091 12.366275 -4.2339287 -2.4206495 3.0217924 7.6969857 -0.09693114 -5.2742405 -2.7587786 6.7651052 -8.5460205 -3.652724 2.860153 -5.037244 -5.286022 12.039385 4.8176293 8.083389 -2.637789 0.34058872 1.2169018 10.513599 3.5020614 -7.978589 2.1505983 -6.3539352 15.695262 -6.740946 1.8471495 -4.0944524 -1.8723011 1.6048002 -1.815562 7.81037 -2.8445 3.9827955 -7.976303 -1.5428723 0.11216153 -10.989138 -7.196142 0.18793479 6.6081944 2.3384657 -9.002496 -6.664505 -4.5269356 6.4779067 -9.059553 -1.2243137 -2.201426 -1.5799266 5.5272737 -4.047677 -1.0381162 0.83068 6.3725195 9.739732 5.966818 2.553914 -2.1281414 0.31783542 8.555499 -13.154974 12.04395 6.760833 -6.307995 5.347291 7.5796194 0.9351488 -9.576353 -0.33357644 8.206425 2.269367 2.0598698 3.484433 8.944011 6.944151 -6.2220483 0.9403722 -0.61052155 5.3754473 2.023459 -9.644776 -5.74787 2.6202357 -4.3622265 -0.64309096 -4.276959 -6.6579056 -10.856907 5.2816963 4.5717907 -4.510879 2.3809054 5.7283416 5.44827 -4.858975 -3.9695241 4.1798244 -3.282161 -5.7284427 -9.057807 -0.26982623 6.7240596 2.1391983 -3.6952682 -3.2796829 -2.4896739 7.2654753 -0.6307311 3.0064158 -2.3414655 -3.915293 -0.048821352 8.507486 -3.6515076 -0.7704612 -0.6532351 5.668643 -8.310696 -2.4506707 6.8121495 -0.2729257 -7.270059 2.3083978 1.9963244 5.561468 7.8556805 7.3165255 5.290337 -8.210106 3.3489773 -0.029418707 8.949908 -0.9930649 3.156001 2.72342 5.1605563 -0.6462237 6.277383 7.3520193 3.5999622 5.4365845 4.4843254 -4.6019726 5.0664225 3.1421664 2.0450897 -0.72284186 -5.355159 -4.4053893 1.5667757 3.663565 1.5333437 -2.2121916 -0.5586828 -0.9930419 4.2941256 -7.433435 -3.2753553 -0.34110746 -2.3013523 -6.689991 -3.0844605 2.0092807 -0.08106589 6.300295 1.861514 3.0576246 6.2319236 -5.5175266 6.760361 0.4984599 3.638903 -0.859586 -0.76306176 -10.6624975 -8.921691 0.01474157 -1.9591542 1.3490775 -4.2742615 0.85916585 -2.6934628 2.9700634 -3.9244566 -6.1535935 3.245007 2.6255941 -1.6684959 2.5071929 1.0761924 4.756773 6.167543 -0.89208233 1.2365295 2.3237946 -5.5080557 1.7960616 -7.9248624 1.0325123 -5.427848 -1.5456429 5.339677 -0.99552846 3.1845706 -0.8455663 -0.12246129 -3.0250728 -5.902968 9.480532 6.540575 -2.3371823 2.3748064 3.5641136 -0.16731173 -7.6774507 -11.623529 0.17001912 0.17751832 5.453551 3.4187233 -5.3983507 -11.595772 0.24142992 9.139769 4.462817 3.366107 2.3299327 11.789749 -2.468048 -6.1245227 -11.598902 0.066486895 -2.2199152 -0.13147289 4.368465	(22E,24S)-24-methylcholesta-5,7,14,22-tetraen-3beta-ol is a 3beta-sterol that is ergosterol having an additional double bond at position 14. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 5alpha-ergostane.
9794178	0.007972863 1.9753592 -1.2675755 -0.3121946 0.0061455965 -2.908708 -3.0521145 1.6255273 -1.8825561 2.5298045 0.65792924 -3.1468608 -1.4494226 0.8796621 -3.3147645 0.27777672 3.3267734 -0.53999573 -6.5453825 2.1530013 -4.6949277 -1.889829 -0.39400405 -5.1031213 -3.0209599 2.2776127 0.39388484 3.2850363 -0.69772065 -1.5224503 -0.5515055 0.66407156 2.5442002 5.4617047 1.2312521 1.0821072 1.7636572 2.989999 -0.95934063 2.1520047 -2.2349122 -2.00176 -0.90972394 -1.0551835 -5.189043 -0.63870853 0.1572652 -0.12170869 -0.58221245 1.4809783 1.1355776 2.6098485 1.5691296 0.92854524 1.1311805 2.2538543 2.2024841 -1.0311182 -0.27365458 -4.26398 0.8192637 -3.0495634 3.6882017 3.5503907 -0.0071864203 0.52009094 2.4287548 0.8946826 1.6289932 2.5268788 0.42890987 2.7128718 -4.358772 1.2639732 -2.4161692 -1.4249824 0.81707823 1.7020503 3.494119 1.340089 -1.5877055 -0.97850794 -0.78463537 2.7989697 2.5425434 -2.8297725 1.9941874 3.9145849 6.0206056 0.012542255 -2.6053932 -2.1271746 0.26749465 0.4165071 -1.5360531 0.54321414 1.6522566 -1.2714005 0.06918563 4.502433 4.8751907 1.3918276 -0.7364145 -0.80285287 -2.300393 1.2575547 0.2685873 4.8459077 0.7767243 4.3991776 -1.8140533 0.78866154 -2.3178759 -1.6979223 0.12137718 -2.497828 -1.1721499 1.8884605 1.5803025 2.5295951 2.59154 -0.8317399 -4.0529246 -0.18789873 -1.8790216 -2.347221 4.4706435 4.897247 -0.87561065 3.311868 4.549005 -2.4997535 -4.006662 3.2914095 5.208054 0.82133704 0.13144839 1.3702021 5.5391436 -1.3354856 -2.349387 0.9104055 2.037957 4.255649 4.8732977 -8.72078 -4.392139 5.5992727 -5.175299 1.563138 0.93096536 -2.4516323 -0.9195968 3.6753123 -2.5463119 1.9692297 5.4865847 4.9779053 3.2374313 0.25860187 -2.2777848 -0.31789476 -2.4148827 -2.389015 -0.6339204 -2.2326887 6.969819 2.3972442 -0.72420734 0.12042992 -0.1847037 1.8498751 3.5626583 -0.44322526 1.8983481 -3.6432505 7.193905 2.6416085 -4.9026737 -3.208367 3.508017 -0.6276321 -2.1802104 -1.6675935 5.359057 2.8399425 -2.0760012 0.48807073 4.0171576 2.852437 5.5161705 3.5100951 0.14720692 -3.141197 0.04870665 1.6545882 0.9900629 0.48604035 1.0913522 1.1848453 -2.0985763 -0.54984134 1.4270216 1.3430271 -0.6415549 -1.9204686 -0.9040292 -0.6979506 1.5746431 0.6241835 -0.39289898 2.4141016 1.7880191 -0.18280752 3.207971 2.719128 -3.849377 0.88154167 0.7503532 0.4286175 1.1807688 -1.5401654 -2.7292318 0.99004483 -7.445011 -2.250771 -2.8055363 0.43435055 -0.1749803 2.4771867 1.4489319 5.1056867 -1.5582749 -1.4155533 1.0919222 3.456749 2.8405495 1.6897812 -0.83155674 -0.829772 0.38466415 -0.0064431503 -0.6157129 2.424362 1.3422489 -1.0862495 1.1444008 0.3272793 -3.366989 0.15397473 3.240127 3.1415439 2.222549 3.2103164 -3.0246542 0.03452705 2.283571 -4.7793365 0.8994363 -0.98942107 -0.05113995 -1.1739401 -0.53306305 -1.3314948 1.6757773 -1.5142848 3.318571 -0.8675855 1.9954247 -1.5507251 -1.2634943 0.80780894 1.923519 0.6764923 5.656934 0.48836094 -2.8998232 -1.035109 -1.6718726 -0.65304196 -3.8658745 -0.82979226 -2.80219 -0.75325835 3.234613 -1.1768113 -0.8188186 -0.6768486 0.38419762 1.4486251 5.301365 -0.9888052 4.219861 -2.4011228 0.0569628 -6.4978495 1.1199108 4.733674 2.8654313 2.4062092	2-(difluoromethyl)lysine is a fluoroamino acid that is lysine with a difluoromethyl group at position 2. It has a role as a metabolite. It derives from a lysine.
49852438	9.733249 22.042185 -5.335432 -20.187494 -3.7571642 -21.995775 -18.918436 8.894362 -16.94589 12.7955 17.778524 -19.604548 -3.0464168 4.7441764 0.46455792 -8.624903 12.355748 0.5198183 -18.4926 16.466166 -18.328297 -4.8810334 -19.30888 -18.766615 -9.368741 3.7818584 8.961938 24.371225 -6.990019 -17.774687 5.30586 -1.6358521 -0.8380841 18.62172 14.7413025 3.2993765 3.0834913 10.352772 -0.5292252 8.159284 -13.292168 3.2593317 10.708802 -0.123834595 -13.723408 -5.862273 9.272322 -6.528167 -7.0406857 12.716997 17.670248 0.5295682 4.9325423 4.8095794 4.7581296 2.7896762 4.19219 0.27084458 -11.351989 -3.7784128 4.77352 -7.8021274 6.7333646 15.600439 -12.683794 9.721137 3.80931 3.8295255 1.424222 3.8878522 -3.6809762 14.281321 -15.833602 -1.4696885 -4.884454 -6.85854 -13.006273 14.161728 12.340268 20.619986 -17.802752 -13.998917 -5.576895 19.970173 12.352051 -16.283821 6.9121313 -0.84910774 28.975958 -8.4848175 -0.37197745 -7.177522 -9.027168 12.895512 -6.515621 9.879822 -6.8965597 -4.5533457 -11.912968 2.4199016 1.875153 -12.43468 -19.597277 -7.5387793 10.062991 -0.02863735 -11.20275 -11.996163 -7.2432985 19.96397 -13.570617 -8.19676 -8.921778 2.273086 21.05072 -17.75674 5.2297306 13.956307 9.030547 20.506979 5.1207113 -0.92984134 -11.404637 0.68463457 20.175451 -26.431717 31.706167 23.497972 0.7017718 14.159825 24.22171 4.2710004 -31.450102 25.04739 23.07456 0.042424582 1.6119555 -2.8090618 20.243923 10.850339 -7.090244 -6.7015147 7.314474 17.138437 20.576628 -19.65553 -9.51271 20.636982 -19.395674 5.2387824 8.741523 -4.1859183 -14.859611 4.9454007 -2.7388005 -7.3563886 15.1252775 5.920445 16.301695 -16.625069 -24.019386 -4.7149324 -22.810005 -14.562135 -1.8881569 -20.343012 37.39949 14.440059 -12.426699 -4.1339383 -11.290992 2.605752 14.999796 1.6144204 1.5963523 -10.235904 13.172059 24.146435 -26.341179 -14.4135 18.144533 1.9289137 -14.288715 8.111595 14.853743 1.454077 -6.0222096 4.075864 -0.33044797 12.542482 25.183474 6.9845004 8.262813 -11.028727 -12.7495 0.008227162 10.564253 2.9775352 4.63311 4.626672 6.560205 -17.022753 6.354254 15.000861 5.009315 4.1549525 11.77479 6.34456 7.515534 19.756151 4.098555 4.422627 3.5715694 -0.91017747 15.393382 12.707253 -10.047598 -6.0485253 -3.4622533 1.6523066 14.511362 -11.999384 -14.687435 -5.989332 -18.741253 -2.4969385 0.030116253 -3.1816437 -12.21729 9.952266 -1.8677686 4.1254954 -6.8671727 -3.2676616 5.728348 12.390011 1.8146837 4.4670215 -0.886077 -3.649035 5.0763845 -11.4984665 -13.484045 -0.55163395 -8.21956 -9.028341 4.951294 3.9964483 -16.13206 5.3161073 22.325844 14.089701 10.548539 6.5724587 -8.86728 8.33448 17.773275 -16.52184 3.9538941 -12.987261 -6.411942 -8.581945 -11.432576 3.4800415 -11.112053 -3.2823343 -2.4518256 6.748204 17.889132 5.5566487 -6.688619 -3.507855 3.4773142 17.50822 27.776976 -15.359916 -4.3350697 -1.1844027 -11.668072 -8.138479 -24.306269 -8.977218 -7.5833125 9.325805 10.949526 -12.469169 0.9253233 -4.4160314 14.427169 -2.7285113 15.883828 -5.9834266 23.910343 -8.096452 -2.1979935 -26.82308 4.6372476 -2.7914658 7.6606803 14.4381075	Ac-Cha-Gpg-Tic-Nle-betaPhPro-[S(oxaz)L]-NMe2 is a synthetic six-membered oligopeptide composed of the non-natural Ac-Cha, Gpg, Tic, Nle, betaPhPro and [S(oxaz)L]-NMe2 residues coupled in sequence.
137333832	2.9294858 6.854607 -2.1493611 -7.424376 -4.2892027 -6.576189 -8.229832 5.0412703 -3.4045563 6.499163 15.101503 -10.916813 7.0447392 11.290291 6.459937 -7.611598 6.003306 -2.1501775 -13.62832 1.8003969 -3.6225572 -8.504183 -1.9932477 -11.32382 -4.9946556 -1.2676816 3.7400155 17.811008 -5.7480903 -8.9504595 -2.6756113 -1.4714738 4.239149 4.7909107 7.3379245 8.882592 0.6657042 5.383991 3.4704795 2.2222428 2.2239757 0.043816164 0.061980158 -9.906953 -0.8599149 2.522432 7.142406 -4.5470247 -0.38003615 2.2815244 11.755245 -2.173215 3.6865382 10.496088 0.67464185 -0.690092 -3.0396109 -5.2175384 -3.1705089 -3.3694372 2.7850842 -2.7526515 -0.81494576 6.0651774 -3.0928023 5.292581 3.624951 4.392022 3.2842486 -2.1949618 6.0877585 -0.32336834 -8.872802 0.04746592 -5.643463 -6.65672 -9.780458 10.057313 12.424329 5.2561274 -3.119883 -6.8807764 -1.3407812 4.955682 2.4101157 -4.193164 -3.6908195 -3.8163507 9.557594 -2.495506 -3.2474694 -2.7816043 5.386753 2.7419753 -2.230182 1.3517604 6.1845703 -1.4154028 -4.1021614 0.083120525 2.2057767 -7.488103 -7.5831223 -4.300371 -1.7389785 3.7320485 0.082793325 -6.281906 7.187986 0.5309382 -6.992439 1.2707006 -10.833768 -5.1217756 2.0423722 -5.7020326 -2.3115866 3.4597077 4.0180306 12.214796 7.6586204 -0.13049582 0.71911275 -5.459236 9.517079 -13.918835 10.682502 6.787739 -2.8060539 5.8076677 3.497163 -1.9952409 -12.444501 4.6904516 8.205732 2.0358188 -2.574875 -5.242237 14.024458 11.327407 -1.8696861 -0.948548 -3.7294893 9.5625515 12.158995 -17.75841 -3.3888876 7.3533387 -7.550027 -2.114637 1.3494091 -3.8277838 -17.053831 4.6866283 2.592134 -3.0040069 3.3937042 6.610495 7.7877054 -9.128222 -9.475108 4.6244917 -2.08167 -7.61641 8.797898 -1.0299494 8.538951 13.912063 -9.592044 -3.6584048 1.9403621 9.9257765 4.9235144 1.5569896 -1.8299229 -3.7219718 13.233009 5.5508933 -6.4239783 -1.1280717 5.358211 -2.2360878 -13.381872 -3.6701684 1.8812593 1.4807492 -12.900731 4.4313393 -0.1149461 -0.35621536 8.756094 7.288922 2.834548 -3.407007 -2.720892 0.02076707 8.176433 -4.242125 1.7055067 1.4003083 -2.3386195 -4.6831317 2.299847 7.3555527 -3.0806472 -2.553931 3.9682217 -4.994869 9.156675 2.551498 -5.4750104 8.670374 4.8623624 -0.90550554 6.1043596 -2.6226225 0.37398928 1.0904968 2.2048855 -2.0649185 1.458898 -1.7877831 -11.381178 -0.9560294 -9.476951 3.875269 10.693084 -2.1067865 1.9935681 -3.8565001 3.4648993 12.778656 0.43194973 -5.802106 0.3154031 -1.2569195 -5.640279 -2.0243042 -2.1972718 -4.819576 1.3842455 -2.658226 -3.8312778 -1.659659 0.08876497 1.0341302 4.9072247 1.5788817 -8.345337 5.23388 1.8528694 4.876241 5.98745 -1.5788015 -4.9717855 -4.3662934 7.719713 -5.2927394 -1.0496643 -10.618984 0.7746502 -9.600262 -5.8375754 4.4796753 -7.094092 5.34108 1.7865539 3.6143103 4.896226 3.0960934 0.6972781 -2.9842346 7.5228467 10.437975 6.719304 -1.7313311 5.1672587 8.861359 4.210853 -0.573679 -16.287783 1.1328675 -8.014322 5.0919924 6.397296 -3.456689 1.8305387 0.64512205 7.2927227 4.0640345 9.19446 5.261 6.32963 -2.5907972 3.0082607 -7.5854907 2.482088 2.0412571 2.826501 4.1882977	Demethyldeoxyspectinabilin is a polyketide that is deoxyspectinabilin in which the methoxy group at position 2 of the pyranone moiety has been replaced by a hydroxy group. It is an enol, a member of 4-pyranones, a C-nitro compound and a polyketide. It derives from a deoxyspectinabilin. It is a conjugate acid of a demethyldeoxyspectinabilin(1-).
54562	4.8571887 5.6624413 -1.843138 -1.5535812 -0.29995358 -0.6716004 -6.774921 1.6470776 -2.2093272 2.385472 2.7000232 -3.147775 -0.4249349 7.2719555 -0.6817123 0.014912352 5.9643354 1.8261566 -3.4081824 3.3729184 -3.960984 0.52048314 -4.448924 -3.9113445 -2.5453653 1.0963646 0.02844007 7.322844 -2.7711482 -1.450117 1.0773919 0.841725 1.4013793 4.2223024 3.7429142 -0.58187485 2.1057339 2.8778398 -2.3714151 -1.2722428 -3.0883038 -1.0148412 4.1294084 -0.44830114 -1.0982838 -0.51830196 3.59154 -2.9795613 0.2779925 0.4425766 2.2344341 -1.6065371 1.8673337 0.34086323 -1.3290929 1.5996575 0.7030066 -0.6861264 -3.0711336 -0.71394 1.4248539 -3.0945225 -1.0000244 6.3916097 0.42702442 -1.2196615 -2.37419 0.85489374 0.8184442 -0.9966498 -0.86419225 2.3047855 -1.4175566 -2.424219 1.452545 -0.6404587 -1.7862706 6.5769086 4.7613077 4.1752343 -2.101861 -1.5947084 0.83559114 5.4849453 0.5154872 -3.5170422 2.4898524 -1.8011315 8.447312 -5.533983 -0.6079013 -0.6393432 -1.7918284 0.13130504 -3.05592 4.0709534 -3.8978019 -0.18700892 -0.9064303 1.0459094 -0.16148332 -4.439865 -5.1423044 -0.8991524 2.9315832 2.211735 -0.97074336 -2.546181 -3.4216914 4.722087 -1.0194447 -1.1391127 0.5429443 -0.9320188 6.1074786 -4.6930237 0.46511152 1.9630746 4.8883104 4.378963 1.5889556 1.1206093 -4.025138 -0.32712302 5.031145 -6.256993 6.986654 2.7498596 0.70409167 4.6863513 3.7503405 0.0926618 -7.6112785 3.3908932 8.188136 1.4585469 2.556702 1.2020158 3.3851352 5.9964066 -1.8414102 -0.58178353 1.0224032 3.625596 1.3558817 -2.024082 -3.7345932 5.126062 -3.0668404 3.4112582 0.9207348 0.6617267 -5.003281 -0.18524353 -1.2222599 -1.7137432 3.4034503 2.2173052 3.3205438 -3.4905019 -4.8964477 0.034682702 -7.0832763 -3.1075497 -2.3768911 -5.4185553 5.491667 2.8881683 -0.6215552 -0.38282323 -2.6656194 0.07425675 2.8690715 -0.9866111 -0.3837631 0.25962675 -0.87923527 3.8608944 -2.1958566 1.2040424 2.8839958 0.2351895 -2.1112134 0.18507054 4.997815 -2.2852607 0.048899792 0.93152833 -0.48433757 2.737487 5.5619354 2.848664 0.8920064 -1.5551821 -2.7102416 1.3237364 0.01850161 -0.8211765 1.2260883 1.9610791 5.0849113 -2.7827692 2.1250012 2.0534077 2.2388422 4.5548277 0.662135 -0.42883748 0.68291086 4.015867 1.0518826 0.62277865 1.4577024 0.3890996 3.3092437 1.7978222 1.2880268 -3.3611476 -2.9112113 0.26021254 3.3233206 -4.6747885 -2.5928838 -2.4272628 -4.0887465 -3.2202854 -1.1872879 -3.7541826 -0.65387475 -0.566249 -1.2738118 -0.94921434 2.5754485 -0.5876607 1.1908985 2.9715033 2.0254838 2.4716756 0.7147091 -0.7528583 0.012551177 -6.270533 -4.288755 -0.018312216 -1.2259316 -0.6975204 3.3059096 2.5787501 -1.6166412 -0.95985156 3.9763412 2.4203715 3.055674 0.27715456 -1.3795683 1.5338688 4.348634 -5.3395433 -0.7684601 -3.1895819 -1.6019766 0.48206815 -4.0064816 0.37851483 -5.0209293 -1.3785535 -1.1840221 -2.6285105 4.2553134 2.898435 -0.30582255 -1.2776062 -0.05745648 4.789491 5.316068 -3.655252 -0.95395255 -2.2603426 -3.6592278 -3.6977706 -5.7442794 -3.5751362 -3.4464684 0.89235973 2.4000566 -4.643528 -1.488254 -2.4669185 3.5746155 0.27329934 1.3820425 -0.37981868 7.188175 -1.7745594 0.0018390268 -5.9071774 0.745868 -1.6989563 0.40350837 3.2785194	Quinpirole is a pyrazoloquinoline that is (4aR,8aR)-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]quinoline substituted by a propyl group at position 5. It acts as a dopamine agonist. It has a role as a dopamine agonist.
165381	4.3598456 23.307499 2.5929224 -1.1989431 9.700601 -30.672298 -7.2746 15.496769 17.475264 10.492581 10.376855 -19.025442 -8.124643 20.603176 10.09055 -3.57965 6.511272 -3.7485127 -38.156326 14.846849 -16.84012 -14.232234 -25.008057 -6.537832 -17.000788 2.1200533 -5.982212 13.746605 0.34651774 -14.596224 4.3963943 5.9915247 6.289897 8.324766 24.415243 -0.31157148 3.1650908 14.7733345 6.25577 -9.755117 -14.443509 5.8246503 -6.560197 -6.4078603 -14.650277 -0.21400283 6.3046703 1.8709313 2.3834 10.983351 17.788052 -6.582078 10.972182 9.77256 17.101059 -5.926955 -3.6309183 -3.6741042 -12.039985 -12.232258 2.3762264 -8.531126 8.9161215 9.3146715 -9.9381695 -0.8256777 2.7708337 3.1415124 3.6856496 3.3629737 1.3966446 3.3568761 -19.424274 6.1640377 -0.87643903 3.009562 -19.483526 16.535973 4.8823614 6.6933637 -4.0119066 -9.297127 1.8090477 8.59025 -2.483283 1.0735403 18.006147 3.9482446 12.339827 -14.763869 -4.7882957 -7.6475635 6.1491766 -3.1993144 -7.0662823 -2.175279 13.279101 -2.3096888 3.497334 -3.124888 8.028226 4.0375752 -17.713545 1.0885158 7.6634264 -2.086943 8.719078 -0.4684227 6.1807632 17.049469 -14.560258 0.20354335 -4.455355 -6.392304 23.277918 -5.7402124 -1.5683202 2.0887976 21.643833 11.395002 19.257395 -2.0532243 -32.559147 0.82678354 14.842988 -20.290884 33.53559 12.524231 -6.7134542 17.977308 5.1822968 6.284733 -19.720924 20.70617 35.3015 4.0983567 11.562332 -3.089913 23.446846 21.419064 2.157966 -4.984866 6.5045805 13.738123 27.749132 -12.9944515 -7.7742085 29.327961 -26.763897 3.3317366 21.07501 1.2005055 -30.218012 0.8312872 -6.095464 7.108159 24.328585 19.637291 21.463873 -11.189341 -9.228722 -1.4049569 -26.397692 -5.7678666 5.9622045 -15.628397 40.425804 8.996815 -8.44777 -4.850768 8.286774 2.6961265 19.407902 -11.7267685 2.8963153 -4.00491 14.586214 1.1981934 9.236717 6.429996 -6.980026 -0.5977424 -2.615003 -8.907833 16.553854 -3.9904416 1.2190293 -7.9017215 -0.95441765 -10.200241 21.1613 3.6797662 1.4139987 -1.8046889 -7.009435 7.0470753 -3.6283023 -10.41021 -4.444981 -2.8640754 -0.25148368 -9.204478 12.866024 17.501312 8.415148 6.298749 0.7787266 -10.712378 12.670644 14.798222 5.2337227 6.4151263 -2.7130408 13.656484 -3.630829 16.19272 4.5644574 12.11581 7.4371 -6.258379 -3.8238063 -26.669792 -7.5455637 5.8400207 -10.255684 -15.4176655 -5.6489854 -7.2919 8.341937 -8.158573 -1.7900376 12.05138 0.18667883 -0.100158095 -4.388275 1.7853427 17.20839 -2.8386438 -5.2354383 -7.4966784 1.8549404 -10.12529 -7.6916456 -2.0498347 12.295366 -1.2520875 0.9578278 -10.101483 -1.3729926 -7.1214805 9.501625 9.303885 7.63976 0.9645848 3.1386166 15.45118 -4.014918 -25.945686 -8.909812 -3.3968093 -9.396793 -5.6634717 -0.7320615 4.8755426 2.616117 -6.2576747 3.9573526 4.614094 0.88117194 0.9179671 1.8563614 9.281428 10.439943 -6.794529 27.240158 6.684719 4.3818336 -13.418348 -0.694711 6.8135653 7.3391457 -11.264577 -3.9342008 -0.5869185 7.4283147 -18.373043 -1.7445387 -12.014958 6.102359 -8.412815 7.4798684 -4.830778 15.157026 -8.541733 3.4716797 -13.376863 -6.259757 4.6045647 1.3021443 5.4684663	P(1),P(3)-bis(5'-adenosyl) triphosphate is a diadenosyl triphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(3)-positions. It has a role as a mouse metabolite. It is a conjugate acid of a P(1),P(3)-bis(5'-adenosyl) triphosphate(4-).
15939	0.24070476 4.248313 -2.489474 -2.129027 5.331566 -2.3904324 -5.1215477 1.9863406 -5.060052 2.4764159 3.7253697 -3.3792264 0.12607811 10.228189 3.8177497 -4.3491015 0.47299623 -0.038193107 -3.2064166 3.1790123 -0.60579264 -0.8875341 -2.0173275 -1.6868764 1.1723365 2.5166755 -2.865035 2.0057979 -0.6983276 -5.297364 -1.8828809 -0.19965538 2.654408 -0.18816672 0.32879874 2.2129283 1.1570743 1.2407476 0.40411058 -1.7798634 -1.1263444 2.8413124 2.0546973 -0.15680492 -1.7169174 0.042904735 6.2536626 -5.180457 -0.46261704 -3.4808383 4.4350166 -1.8286233 2.9998355 1.4803932 -0.7671337 0.31621104 -4.5731835 -3.602799 -3.9036217 0.81275856 2.7741718 -1.1819108 -2.2751603 -0.31559896 -1.9970239 3.7170537 -4.7137337 -1.9935708 -5.236959 1.5357366 0.5394404 1.3059812 -1.9749173 -2.162581 -1.7184578 0.16301495 -6.4287114 2.4668694 2.5061893 3.7621531 3.994566 -2.475774 1.1782864 -0.5559989 -3.251204 1.793404 0.7784227 -2.5160317 4.4219174 -1.5463935 -3.8330638 -6.8618617 2.2965539 -0.73349947 1.7106528 0.78196734 -0.72021776 0.78455245 -5.1499104 0.9686554 -1.6704127 -4.2867517 -2.2210798 -0.5979792 1.4452623 1.864734 0.75492525 -3.837106 1.8514632 4.17537 -1.3121347 -0.834918 -5.7751236 -4.7316656 5.318083 -0.33838922 5.2487335 0.5261793 0.11851543 6.00113 4.355935 -4.866997 -0.89112574 2.1031764 6.215837 -8.328769 5.236801 2.9750566 1.1719706 1.8087493 3.2474105 0.4357813 -4.130964 0.45608175 6.917287 4.7677383 -1.8455577 -5.2765403 1.1878206 3.9763482 -1.2332158 3.669692 4.3199677 0.77938694 8.220242 -3.6283486 -1.249165 0.27998105 -3.6031046 1.4614885 8.198307 -4.5120826 -9.089121 0.5327187 -2.9686623 -0.77738285 -0.5951918 -0.65305173 3.8975825 -7.7824125 1.4101162 1.3469827 -2.3265142 -0.52872264 5.829605 -0.5744058 7.435381 1.4310828 0.25627476 0.48590678 2.6659007 -0.44955137 4.7805386 1.1873544 2.7838175 -0.75811434 3.507782 -0.95305336 -3.9304242 0.017587721 4.5830317 0.056135386 -5.0015593 -6.31882 3.0263538 -2.3428276 -8.719117 1.682617 -2.5963955 -1.6313788 10.972599 -1.456118 -1.2152702 -0.18365225 -2.854969 -2.942376 1.5123292 0.35701242 0.44106925 -0.62179273 4.00726 -9.359883 0.28286526 0.280471 2.3454595 3.1020403 -0.12564386 -2.8969145 6.0145984 -0.4526323 -1.7152216 6.6316195 3.0642047 2.5654373 3.1613433 3.1649776 -1.0742773 3.4750476 -0.18427557 -4.305675 3.2752614 -6.2878838 -4.594906 -4.2587705 -1.996774 0.064714044 2.5032027 -3.3937688 4.3529916 -2.511291 2.1658497 3.6879792 3.205667 -2.2955754 -2.177952 -2.796991 -3.507181 -0.96865183 -2.0138474 -0.5154419 0.14752398 -7.8846326 -5.802276 -0.39013404 -0.7729613 -1.0439076 6.0835056 -0.5640651 -2.7936954 0.9076737 -1.1712912 7.3051376 5.5972557 -0.48144513 1.0132744 0.96228635 3.3662958 -0.9017658 -1.8715689 -7.9585924 -1.6311213 -1.9694629 -7.7118945 1.7003372 -3.196299 -0.16348507 -2.0021787 3.997188 -0.57447475 1.6268308 1.4160209 0.12281423 3.9529254 8.219625 3.062563 -1.078578 3.2067666 5.956097 0.14981416 0.13745096 -1.8545936 -4.023828 -2.4832528 4.6593237 1.1106936 -0.71360904 4.169162 -0.9094969 1.1322256 1.4795765 1.2726635 2.502972 4.156613 -0.92393583 4.559379 -3.5871692 -0.78210795 2.985261 3.0575945 2.2858272	Paraquat is an organic cation that consists of 4,4'-bipyridine bearing two N-methyl substituents loctated at the 1- and 1'-positions. It has a role as a herbicide. It derives from a hydride of a 4,4'-bipyridine.
24802252	-1.1962084 4.8995852 1.1752874 -3.008953 -3.8285422 -7.1121135 -1.411977 1.3441744 -1.0703183 0.83701277 3.3412 -4.900194 -0.8557008 0.23941912 -0.9034594 -0.20471904 -0.5060067 -1.1460528 -8.33977 3.6499932 -4.366467 -5.2911735 -1.7061507 -4.246792 -2.6090682 1.3195517 1.9073695 2.6484163 -1.8479995 -4.1698575 0.17536078 -3.4313176 -0.5566675 3.7140222 3.162538 4.363851 -1.4954705 3.5918343 -1.3143499 4.122171 -2.936814 0.24602953 -1.26265 -1.2854328 -3.1832445 1.3032992 0.256092 2.3559227 -2.5193686 4.6281753 4.1331515 1.5319371 0.9288901 2.169558 3.209683 0.8734807 1.8057808 2.4121628 -0.36173806 -1.942676 -0.3593917 -4.279887 3.3404038 4.3295155 -2.730184 1.1490045 4.026659 0.9370198 -0.5381299 1.1976527 1.8214002 4.417163 -2.9188955 0.0023459792 -2.5931206 -1.2196828 -3.1826992 1.0428914 0.6880455 2.9723744 -3.8186007 -3.238015 -0.17192136 2.1703036 2.537861 -4.1237054 1.1309592 3.3128977 4.9299693 0.66747844 -0.46101803 -2.6198568 -0.5789962 2.6378143 0.77165484 3.73214 0.7658902 0.1465639 -3.0726094 -0.18782955 3.2351077 -0.19881117 -3.7323534 -4.413918 0.39472505 -2.7238271 -4.1152077 3.900447 -0.44729465 0.8232556 -1.1352905 -3.5854087 -2.6768882 -0.4919612 2.1533852 -1.2731867 -1.9913421 2.906536 1.9520979 2.73274 1.0307717 1.7915581 -4.5235863 -1.1109128 0.34156078 -1.8014206 4.3312235 6.140763 -2.5006473 0.5962161 2.7480779 2.348643 -4.3561954 2.511814 5.471479 -0.8569325 -1.2252829 -0.13542205 8.660728 -0.028333098 -2.4116304 -0.40174437 -0.14175445 3.644199 6.753928 -7.015789 -1.5125997 2.8106709 -0.76533806 1.228835 0.6242819 -0.047802925 -5.727453 1.2859626 1.8601589 1.681649 5.2441115 3.2252076 4.1577387 -1.3588291 -4.564103 0.5106388 -0.46974367 -2.798825 0.82828027 -1.5771489 7.4968867 0.59765464 -1.8390039 1.6779999 -0.53031856 4.305279 2.449311 -1.2483253 -2.3123672 0.65305847 7.745551 6.407978 -3.0650349 -5.3789682 -0.42186627 -2.2879252 -5.8833184 2.6518824 2.2234042 0.57025576 -0.72749984 0.21790847 3.023273 1.9316207 3.2199788 4.3210835 1.8657312 -1.9054146 0.44316864 1.9376575 3.4371376 1.6432788 -0.2249915 -1.5200529 -1.6690352 1.4598973 2.3883896 2.66162 1.7782506 -1.2291938 0.22780702 0.5181839 2.629891 1.875184 3.8275137 -0.77955246 -0.33250493 0.70591205 1.1049986 1.935626 -3.6927722 -0.1851533 4.3778806 -1.452232 -0.93483305 1.851786 -0.86446166 3.772599 -5.632888 -0.31289384 -2.2368193 3.7087712 -3.2831936 3.0402484 1.5599768 2.5241938 -2.5758364 0.050342157 2.187801 -2.2503164 1.5139053 -0.17203751 -3.9936566 -2.2582285 -0.22799285 -0.12221356 0.5178922 -0.9466927 4.706366 -1.0676337 -2.6061392 -0.863376 -2.4092333 1.0852318 4.472378 2.0471346 -1.0988998 3.2055373 -0.24657771 -1.6926093 2.2727382 -2.151775 -0.013982646 2.0001204 0.9057728 -3.7925448 0.30214587 -0.7909905 -0.2413632 1.0746524 3.3604884 -0.1494415 3.5974584 -4.0075088 1.4388573 0.16068706 -2.0189478 0.8858698 5.619836 4.3547535 -1.3281869 -3.1146948 -0.44279674 0.12379819 -1.9815902 1.0491357 0.90738857 0.7978335 5.330511 -1.4049432 -1.1565048 1.4159042 3.741374 1.2997826 4.525317 -2.331402 5.1203465 -5.4272704 -1.4351318 -5.438627 -2.1563764 -0.44854918 4.251846 2.3437603	3-dehydro-D-gluconic acid is a ketoaldonic acid that is D-gluconic acid in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is a keto-D-gluconic acid, a 3-oxo monocarboxylic acid and a hydroxy monocarboxylic acid. It derives from a D-gluconic acid. It is a conjugate acid of a 3-dehydro-D-gluconate.
1029	-0.19850123 2.9641693 -1.4580458 -2.6016717 0.63631827 -4.3067403 -0.71121913 2.8302994 -1.6490786 0.60303 0.9585064 -5.519799 -1.2302243 -0.6239827 -2.1127098 -0.9792055 -1.3076228 -0.82149553 -5.684761 2.520139 -3.50126 -3.8644648 -2.1265993 -4.018194 -1.336647 1.910901 0.49799842 1.5088536 -1.7573875 -3.1914737 0.4930243 -1.4088856 0.5712079 3.4452012 2.5877454 2.3315382 -1.7785337 3.2088377 -0.5262238 3.1293108 -1.5095183 -0.7104327 -1.1754439 -0.49771082 -4.6564646 0.7420918 -1.4638813 2.037017 -1.217421 3.776625 1.3013326 1.109272 -0.013745412 1.1753786 1.5036318 -0.38282967 2.0395794 0.3926257 0.042778954 -2.621243 -1.3053523 -3.6839771 4.5444803 4.4228997 -1.6183318 1.7771509 2.1092377 0.9257431 -0.7412628 1.4376098 1.3747439 2.6255367 -3.1076777 0.7982507 -2.3095977 0.1266558 -1.1295087 2.252202 0.78204817 3.617849 -4.3849764 -1.3231224 0.2213556 2.4664824 1.9693012 -3.0345573 1.0748487 2.668754 4.4906 0.054178134 -1.014418 0.013153464 -0.9219768 1.1771694 -0.6268343 1.2344848 -0.6342629 -1.1418235 -1.1554128 1.6289006 2.5381691 1.6653229 -2.069876 -2.2985134 -0.54221416 -0.59687483 -1.2055001 1.6536896 -0.49398592 1.5445751 -2.0218613 -1.5743237 -3.1741664 0.09528946 1.4420838 -1.7175312 0.63474095 1.9925976 2.03073 3.1597836 1.2576369 1.5458169 -4.4269047 -0.35273224 -0.33210906 -1.9712203 3.862278 4.6406736 -2.266473 -0.29411238 4.589451 0.20593517 -1.8294814 2.1908832 3.3847528 -1.2272737 -1.6858853 0.9373883 6.441932 -1.010217 -1.4047513 -0.061930627 0.6136051 2.9032593 5.1130953 -5.1648326 -2.1401207 3.8235052 -2.9587438 1.5864116 1.6593299 -0.16275261 -3.1734595 1.7600077 -0.36156777 2.0576315 4.974734 3.3756585 2.8966136 -0.512633 -3.0058815 0.11364233 -1.0863547 -3.2007105 1.0607314 -2.3843439 5.730951 1.5663818 -0.89548457 0.7105358 -0.559637 2.7890193 1.266315 -0.8769626 -0.45426515 -1.053012 6.4219956 3.0427766 -4.563345 -6.4675155 1.8965054 -1.428154 -3.9952111 -0.16405599 3.97607 3.0657337 -0.79715616 -0.85366213 3.2808373 2.4062479 3.2768338 4.06399 0.2791928 -2.0294333 -1.4018259 1.6779104 0.5678582 1.7750212 0.86166215 -1.4046074 -2.840488 -0.8407322 1.3112098 1.2904062 1.4661534 -1.5763379 0.77892613 -0.07551452 2.0856051 1.4912142 0.8634088 0.6388923 -0.4222669 -1.0677022 0.14214452 1.0580211 -2.5095649 -0.59884125 2.8209274 -1.1127608 -1.1212702 1.2736392 -1.1794773 2.6417048 -6.920134 -0.6295235 -3.6622133 1.1957638 -2.8582554 2.9783108 0.14866537 2.7888384 -2.4845788 -1.7204111 1.610244 0.4243463 3.479229 -0.08270425 -1.3447244 -1.3704036 0.2331987 0.27177143 0.5416345 -0.1275185 2.50546 -1.4600747 -1.548431 -1.385955 -1.8139569 0.9450484 3.318353 1.5567483 -0.9150194 2.5360336 -1.1516674 -0.09412053 3.0922508 -3.9699588 0.31090295 0.9773111 0.44749975 -2.6880355 0.48751205 -0.6230225 2.6418273 0.52733195 3.3763566 0.05552739 2.994662 -1.7805614 -1.3099399 0.2721979 0.30744582 0.87878984 4.2417817 1.6074499 -0.7810184 -1.445992 0.027268857 -0.81412303 -2.8098848 -1.7070858 0.63476163 0.14032845 4.177203 -1.7467759 0.13227823 0.9178969 2.148122 -0.5119024 3.9786296 -1.0918111 3.4760268 -2.4178486 -0.9960816 -5.3356605 0.50687027 0.3542299 1.7875466 2.337734	5-hydroxylysine is a hydroxylysine that is lysine substituted by a hydroxy group at position 5. It is a conjugate base of a 5-hydroxylysinium. It is a conjugate acid of a 5-hydroxylysinate.
13198537	2.8148444 7.8243213 0.77643996 -4.16445 -1.4856902 -6.7055955 -5.0000153 2.5075634 -6.3213058 5.350668 8.163939 -6.78034 1.849774 2.0893984 1.0823214 -3.8299615 3.6747885 3.9929433 -13.195765 3.1914518 -2.3965883 -4.351541 -1.7208374 -8.939708 -5.2284665 6.0622387 2.0194619 10.431454 -4.3024044 -6.6185703 0.68962294 -5.1314826 -2.1685238 6.0490713 11.954015 6.0057306 -1.8743488 9.209965 -1.1290344 4.7671356 -1.0545326 -5.5487766 -0.45823336 -1.0638131 -8.710495 1.655682 -0.81583464 2.58575 -2.40225 6.3356285 7.045541 3.9962552 6.690867 5.844677 3.3172147 -4.1035743 -0.4764692 1.4325432 0.42400745 -3.9603508 1.0218256 -9.760685 0.17818716 11.42784 2.049779 -0.1204921 3.0598657 0.660112 4.250428 -8.222346 3.4374397 0.22906063 -4.8781805 2.0384657 -0.4167682 1.4601014 -4.375946 8.002249 2.5764728 2.4267755 -5.090979 -1.2527156 1.9927926 8.968244 2.6316414 -1.7433653 0.46221083 0.4113263 9.800716 -7.4153275 1.6684766 2.957594 6.3789067 -1.7232885 -1.2107196 -0.17222616 0.3311745 0.29813707 1.4989524 2.629775 4.575202 0.42972565 -6.572513 -1.9114578 -4.4907026 5.4756722 -1.1645763 1.8437917 3.4302647 7.006874 -4.570414 1.6282215 -9.020899 -4.4905734 1.127581 0.14047974 -6.1648026 6.2666006 6.635343 9.02607 11.119622 2.0364108 -0.7029093 0.11801319 7.419526 -16.807264 9.385162 11.835255 -5.2058573 8.150068 8.769456 -5.270084 -5.657565 4.071566 9.765966 -3.710277 3.5647473 1.3693128 12.368684 4.440368 -3.235726 -0.0452801 2.3620362 5.8517885 9.726016 -13.6266985 -4.659225 9.951234 -7.521059 -0.2744786 -0.002973348 -1.1335942 -10.001713 2.7419188 -2.0366843 2.1154838 3.666323 9.408404 13.760339 -3.6007476 -11.526149 4.3817697 -2.6447756 -5.1887245 7.757055 0.36110052 6.636943 8.617678 -3.8892107 4.935055 0.87604856 7.7346106 0.6131848 1.8262482 -2.3960261 2.187296 12.316664 5.4444466 -6.3465443 -5.8723392 -0.636907 1.7660656 -6.4395905 0.84795356 7.0778637 2.6612277 -2.8245332 -2.503676 4.959133 6.35818 2.9402 9.845366 0.4325232 -0.93554664 2.2519813 5.478117 5.457778 4.266681 5.563291 1.8568665 -1.4198086 1.486664 2.4480498 2.6378508 3.551483 -4.7492065 0.53305274 -4.1728325 1.99707 -1.1520827 -1.354032 1.3443885 4.7960596 -8.753165 3.0639286 -1.6523229 -0.86491346 -5.937456 6.085044 -4.4098344 -3.097687 6.8756256 -4.973055 5.7211437 -14.975401 2.6987536 -8.0541725 0.15732242 -4.490054 5.942339 3.1641371 1.3394804 -0.7082341 -4.3537254 2.677246 -0.6062317 10.279319 -1.8075424 -8.483382 -6.4143496 -2.7705424 -1.8930246 0.77829623 -1.7660578 2.4891195 3.2220488 -0.6882316 -1.4892795 -4.7272654 8.136123 8.728273 1.7829667 -2.5801544 3.377187 4.192627 -2.744712 8.722884 -4.383531 -8.75838 -4.8619266 2.8231823 -5.3387303 -2.776485 -3.1366756 2.2472315 1.2637929 6.465634 -4.0406814 8.259584 -2.6740777 -4.161802 -1.6180186 0.1817103 1.4095483 1.2707857 12.411467 -1.0894022 -0.39740068 6.274808 -3.2074645 -5.796189 4.328697 -1.0296001 1.6534387 7.701041 4.348603 -1.4401013 -3.6624079 8.575591 6.20094 5.4984303 0.097223684 7.612135 -2.1083612 3.1831255 -4.891359 2.1555636 -0.1054532 2.003945 3.567582	(13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,8Z,11Z)-icosa-5,9,14-trienoic acid having additional (13R)-hydroxy- and (14S,15S)-epoxy groups. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoate.
25244516	0.7298292 3.9501915 1.2474269 -1.7243878 1.8993374 -5.657929 -2.271136 4.5756564 0.18801162 2.1052275 3.431569 -3.51813 1.3266351 2.1418018 1.1145842 -2.1141486 -0.31857166 1.8900387 -5.8760586 2.8797047 -5.573885 -3.6363356 -3.5206702 -3.5411959 -3.158355 1.9959487 -0.70624864 3.8437707 -3.856649 -3.4294333 -2.068568 -1.6957535 1.7978853 1.3803148 2.0144668 2.8492987 2.0375888 4.069743 -0.6652956 2.2911124 -3.505516 -0.65340436 -0.31922174 -1.8656826 -3.9849658 1.1065792 3.7883394 -1.5544668 -1.825739 -0.41460732 4.8803935 -0.7091187 4.3383374 2.5184999 2.807408 -2.3400202 -0.25295693 -2.9381666 -4.3944807 -1.7285587 -0.3881945 -2.8973424 1.535466 2.534934 -0.4227717 0.93289083 -0.19039848 0.06638481 2.1151187 -0.4826292 -0.20368926 3.4641085 -3.3481793 -0.61642075 -1.1536539 1.3432026 -5.3888555 0.34568125 1.8417224 3.3358374 0.93701816 -2.324659 0.46828747 0.23850064 -1.1879659 0.0055556707 5.3451 2.5253384 3.5655534 -0.5483648 -2.9600728 0.5310976 0.7756423 -0.5737127 -2.4363532 1.8823657 3.0630963 0.14961998 -0.7226657 -0.9130327 1.2038666 1.0159892 -3.3839147 -3.2244763 -1.8799763 -2.7714047 1.2773534 -3.5729885 2.0864334 4.1717806 -2.4764822 -3.5124176 -2.4871364 -0.101294786 4.5878983 0.030855685 2.4488354 -0.47381008 3.4090781 2.6378438 4.939785 -1.0690407 -7.864488 -0.0020435825 3.2207413 -5.182492 6.1178527 4.7039876 2.898295 3.5719562 4.7797985 0.24672867 -4.65973 3.1631553 6.180723 1.8548703 3.5087154 -2.486941 6.87393 4.409109 0.2538612 0.10888621 -0.36227614 4.1640286 5.6109505 -7.03691 0.869133 4.605046 -4.85736 1.9042745 3.8348107 2.2432137 -7.2872357 -3.3449392 -0.15329657 1.0350088 4.7121806 3.1832023 4.3346605 -2.7346518 -2.539802 3.2102025 -4.585965 -3.1248503 1.9545994 -6.087398 4.599683 1.0303862 -3.8699493 0.6770464 0.29322967 1.9498196 4.406879 -1.754261 0.40640032 -2.6540005 4.5816574 2.2727685 2.3257654 -2.5809875 2.2833545 0.23646274 -2.2700932 -2.2656252 4.4822755 -1.5307051 -1.8609512 1.4606663 -0.1659102 1.0117372 7.1736283 4.8781743 0.67294836 -1.3077114 -4.0219865 -0.33420327 1.5326141 -0.8769748 -2.9491198 -2.8123074 -3.004436 -4.900411 4.0395594 2.6109312 0.41462386 3.0768213 0.858374 2.204809 4.9536057 5.980893 0.43019378 1.4136311 1.4031376 0.69449747 1.3796452 0.22943178 -1.608333 1.9367226 3.18336 -0.04808481 -0.6592184 -2.552418 -3.686042 0.5324531 -4.7088747 -1.7144152 1.0406249 -2.0625355 -1.0080683 -2.2201324 -1.613503 3.849182 -0.7112389 -1.7637788 1.2370907 0.24032682 3.3724084 -1.474236 0.62423307 0.29630983 2.4804044 -1.10985 -2.1733234 -1.5424871 3.9442809 -1.5623386 1.1916422 1.9606987 0.43697384 0.7701385 3.0816083 1.3382832 0.2909625 -0.79327565 -2.6858463 1.5821774 1.9577007 -5.3213997 -0.27265966 -1.9388157 0.25159562 -1.8225658 -0.1515107 0.07800588 0.2636141 -1.1324143 -0.7254687 -0.68524724 1.450731 -1.086228 -0.39416298 2.5008135 3.7220201 1.6993268 6.2863703 -0.43268687 1.7395625 -3.3572843 -1.7810295 0.006099403 1.1923354 -3.4253166 -4.4683957 0.82542443 3.2134056 -4.0586057 2.1617699 -1.7837751 1.450622 -2.300409 5.738485 1.3080752 1.4309925 -2.4397142 0.8391003 -1.0287203 -1.2398664 2.254022 2.721266 3.021876	3-(imidazol-4-yl)-2-oxopropyl phosphate(2-) is dianion of 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate.
14581601	-4.956355 8.111126 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.083271 6.551408 0.10824731 -6.486122 -11.610264 6.092765 6.210119 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366787 -15.0478115 -6.944566 -10.333953 2.3519666 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.1664486 4.099534 11.65404 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.8342877 -13.337428 6.024906 -2.0362947 1.4981011 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.35718 9.783367 -4.093353 13.600583 3.2138393 20.038912 -0.41594732 -4.75175 13.490627 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957154 4.747697 -0.79038644 -8.881934 -22.732826 13.487684 -0.31028917 2.82367 -13.293354 -9.887864 -8.037347 4.248757 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266824 -0.3122954 6.442786 -2.9663703 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958443 -0.9578761 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.157319 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257682 0.54571223 7.1940475 -17.730225 22.747011 26.900908 5.0258827 5.823395 -4.662907 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.0942955 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.943604 35.48847 10.67499 -15.675986 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779518 1.0429623 1.3834078 -4.3403482 3.0244102 -10.050365 5.018941 -0.652699 9.544186 6.772223 3.7283998 8.288074 0.8703673 9.529584 3.0175488 1.7790236 3.1550963 3.242601 0.31477755 -2.7119968 6.910839 17.615334 6.106352 -1.4076209 -1.6065607 0.8984368 -0.24386126 10.032387 2.6191208 -3.27968 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291823 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754896 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601086 2.405508 -8.785032 -4.2295365 -2.2563262 5.1177063 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.8686614 4.464239 -8.240436 -9.28871 2.9734006 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329235 1.51759 0.6351233 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658255 9.897804 9.07403 -0.8350575 -2.4357896 3.9907255 0.6903733 13.142957 -12.096895 -7.104081 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.48164 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Beta-D-GlcpNAc-(1->4)-beta-D-Manp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of 2-acetamido-2-deox-beta-D-glucoyranosyl, beta-D-mannopyranosyl and 2-acetamido-2-deoxy-D-glucopyranosyl residues joined in sequence by (1->4) glycosidic linkages. It is an amino sugar, an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-D-GlcpNAc.
192826	-2.3271275 9.6331835 5.842348 -0.016983446 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553972 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513078 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207424 1.081895 -1.138479 8.791301 -1.2070711 25.608973 7.9950795 -3.6275063 11.929899 0.5018766 17.737726 0.6898061 -5.2229047 11.170491 -4.5837936 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.9962612 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477345 -2.0348856 2.1492689 -8.80338 -8.832502 -6.0497723 2.8151631 5.634663 -1.358932 12.058991 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.3583045 11.021786 -0.6258317 -16.698606 -0.21127218 12.198044 5.784292 0.05041635 3.8765006 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962605 -11.97894 -5.9654026 5.346371 12.825259 9.763754 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214168 -0.766304 4.587366 -12.976499 18.285799 26.46532 6.083322 7.5749354 -4.065649 17.140242 16.221907 -10.916313 0.7550254 5.993005 4.4381948 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.432088 12.275758 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.776036 -9.642932 -0.6868724 7.0062685 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962124 14.1577635 13.696691 -2.9476357 -0.7403699 -13.8894005 2.8463151 -12.124667 -0.4190532 1.3232124 -5.3204403 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.1850421 2.4733727 2.5199406 -1.0915827 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.1706431 10.499933 2.9981654 -2.3677127 -10.28207 -4.9093747 -6.983574 9.550985 -2.3309734 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50390995 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394156 3.0199468 4.5219154 3.552534 -3.9329987 0.7862262 14.385743 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.5699902 3.8585746 3.9902978 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430035 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372954 0.2677956 0.45074916 19.158459 18.623842 -0.84354573 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264684 -0.63363445 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.5612497 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Alpha-maltotriose is a maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.. It has a role as a human metabolite.
20438136	-0.56787705 1.223537 1.3460325 -3.179624 -0.18942177 -4.9619 -0.34930894 0.63400674 -1.4365184 2.0810804 2.3747263 -2.9803028 0.26266283 -0.6607932 -0.042975068 -1.8894961 -0.4745166 -2.1636267 -3.089103 1.783673 -3.9480598 -3.7807763 -3.3143 -4.5915885 -1.5560243 2.225823 2.4402099 3.5417004 -1.5470083 -4.6947517 -1.1716521 -2.9743257 0.020486992 3.8573291 2.853673 1.8837475 -2.4360988 2.966147 1.1275833 4.994161 -0.1465904 -0.8112236 0.56253546 1.3405778 -3.554623 -0.16058591 0.47102544 1.1516072 -1.2112675 3.1188202 3.6736386 -0.48768514 1.9028683 3.288083 4.5650387 -1.0105523 2.2921119 1.0104016 -0.81527084 -0.78942144 -0.3552687 -2.2249153 2.532459 3.266706 -3.0903962 2.0086112 1.5908637 0.8516155 -0.4452862 -0.17241561 1.0636032 2.113174 -4.546027 -0.4135981 -2.7322743 -0.62964517 -3.5155797 -1.6779945 -0.39501873 0.73210835 -4.5790453 -1.6589468 -1.9321998 2.7028158 2.330843 -2.4217935 -0.8269359 2.082213 1.0251218 1.1190866 -1.0339819 2.099449 -0.020732924 2.8814507 -1.3886718 -0.005743131 0.7822279 -1.1748701 -0.780415 0.5952031 1.2908299 1.4790164 -1.3268456 -1.2767539 -1.4038776 -1.2162135 -1.2589542 -0.15846683 -0.13808396 4.2803483 -2.7962208 -1.5088016 -3.5777664 0.5622331 0.42913616 -2.431106 1.3378755 1.7710457 2.7220414 2.9061441 1.7602646 0.86412406 -0.77942175 -1.0872933 1.8179219 -3.4215353 5.9421735 4.445147 -1.0487058 1.608839 3.985747 1.0842296 -3.9927506 4.9153957 1.6681626 -0.117311485 -0.8723429 -0.23047923 6.9674397 1.2397137 -0.63069296 -1.2804857 0.72367525 4.6802135 5.2166777 -4.1664042 -0.20641074 3.0729449 -2.702425 0.26556528 -0.90329814 0.64497495 -3.1408355 1.0765121 0.1532604 -1.4998865 2.0175827 1.6938503 4.4535236 -1.6266787 -6.542759 1.2858187 -1.5624007 -4.080303 1.0850903 -3.1793618 3.4302902 3.596594 -4.1564455 1.531279 -0.15273228 3.0479708 0.19102313 1.4634004 0.34532782 -2.4571004 6.1311264 5.4441657 -3.463571 -6.221297 3.2109363 -0.5519918 -1.8036077 1.9398361 1.9328821 0.9799823 -3.0725906 -0.052357823 2.0372205 2.9354339 3.9743645 3.6712902 0.8348316 -2.134014 -2.0049925 0.8558703 0.67435277 1.1703286 1.8361795 -1.2004765 -3.1106427 -1.8109891 0.93327934 3.5214217 -1.7776821 -1.2050418 2.6180012 1.2973644 2.0386176 1.511328 -1.4664006 -0.39724997 0.26517868 -0.9329707 2.4869497 2.3020537 -3.948486 -0.58551836 1.5985495 0.79943573 0.111569926 2.437764 -2.7667239 1.7461635 -5.6733623 0.3959568 -0.2823375 0.9488185 -2.9877155 2.3343332 0.30883044 1.4671086 -4.054091 -1.9364146 1.6820234 1.131913 2.301623 -0.683602 -0.61845046 0.78632855 3.0895677 1.5183244 0.68713266 -1.9628898 1.0479107 -2.0350475 1.6586 -0.41085422 -2.4723625 0.8610259 3.3220348 1.2143545 -0.122151434 2.187078 -1.316997 -0.34600928 4.0491533 -3.1401234 0.41410518 -0.7838021 2.0063207 -2.6876373 -2.13224 -1.7253746 0.5770883 1.6593103 2.179566 1.64475 5.0454683 -1.7345378 -0.91961336 -0.5876469 3.9752207 4.921861 3.6935086 -0.6599813 0.71153903 -0.2663595 -0.81477153 -1.5413384 -2.8526285 -0.13092998 -1.162487 1.029775 3.5889592 0.11734 0.75128055 0.380539 2.2611935 0.19802931 7.287816 0.60547435 2.901649 -2.4870946 -0.7885844 -3.871091 -0.6541374 0.3791656 3.566535 0.2761057	N-acetylmethioninate is a monocarboxylic acid anion that is the conjugate base of N-acetylmethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylmethionine.
3032791	0.41038367 5.1592197 0.28427726 -7.1562376 1.33948 -5.648429 -2.7783387 2.1776063 -4.979322 2.5785315 8.652673 -3.0181725 4.805461 -1.8034358 2.307766 -4.447093 3.7885127 -1.2330977 -6.128313 8.584611 -3.577599 -2.0405576 -2.0836554 -6.2760277 -1.2709328 -2.58515 4.516321 3.7636366 -3.2190557 -6.797887 -0.60810566 -1.3186351 -1.0260799 6.9896984 0.9866986 5.567725 1.6890246 6.5711203 3.160722 3.3534133 -3.0152178 3.417077 -0.6562102 -1.7186978 -1.8462776 -4.1399803 3.9947686 -3.5787957 -3.9535127 4.742313 9.424125 0.79835343 2.6243691 3.981967 1.9846141 -0.2209442 1.8539206 -0.58151776 -4.0446706 -0.87636447 2.0309124 -0.21205878 1.8632419 4.1471715 -3.4824157 4.5355663 0.072756015 0.72966266 0.40936905 2.7157688 -0.44142145 3.6027596 -8.758425 2.3165498 -5.102599 0.8890933 -7.8306518 1.2406044 3.4688096 9.166394 -3.1723783 -3.8050637 -2.6296294 6.254915 2.0532563 -4.0302377 -2.1373549 -0.85987973 5.3017006 0.48613638 -3.0237586 0.11744918 -2.0052996 8.591513 0.7858437 0.16058636 2.953978 -2.2279763 -2.6651535 0.57221043 0.73551 -1.2527573 -4.0801883 -2.3123527 -0.113179624 -0.6639991 -0.021401796 -9.132188 -1.3812869 8.146798 -6.070015 -4.710323 -7.192518 1.0317539 0.044569105 -2.4014807 3.3295367 4.677727 -2.375433 4.0165663 3.8563938 -4.203337 -1.2286322 -2.3092716 9.387504 -7.2441297 10.177983 2.1246436 0.35208413 5.503598 7.604312 -1.5251181 -7.805407 10.270643 2.829494 -1.1469553 -4.496221 -3.850669 5.4525433 5.1438894 -1.7129471 -2.7569387 -0.79126334 1.0445414 7.8802876 -6.9805956 -3.1151426 3.9938376 -6.272722 2.0583286 4.970988 -1.7566416 -4.974718 3.598651 -0.21470565 -2.1209333 1.5259249 0.3307752 4.3318763 -6.946896 -7.9542875 -4.0550523 -7.2282166 -0.70004267 5.161246 -4.171726 11.171684 7.520104 -7.867948 -3.4403355 -0.3964932 0.14232713 4.791966 1.3409582 3.3012207 -3.7149682 7.5898614 4.8394084 -6.555708 -2.9820135 7.722286 -0.25893128 0.44849968 4.8745933 2.9195018 0.9426714 -7.633225 2.6176186 -1.6731656 1.1187699 6.580764 -2.3605304 0.34501582 -4.3881183 -3.1681128 -2.0994723 6.156907 0.3678748 2.5842636 -0.12530011 -2.122989 -6.4194546 3.7370083 5.6403966 -2.222271 -0.9919579 2.9361365 3.2224157 4.830751 5.7104826 -2.1352801 4.935347 2.486307 1.2678108 5.1624084 4.049975 -7.5533233 3.2162786 0.51717615 0.88715374 3.4450738 -1.7626858 -6.4695826 -0.64059055 -7.8136907 3.185849 6.5658493 0.72967285 -0.3067036 -0.36372623 1.3265216 7.959896 -4.4506598 -4.6229987 -1.2315931 4.2563534 -1.2695279 -1.0792615 -1.3182567 0.06852801 6.2071433 -0.11720206 -0.6877238 -4.0391383 -2.6207235 -2.6645799 3.030529 -2.7361536 -5.3975935 3.485227 2.4598877 5.088974 6.858617 -2.5262637 -4.3806086 1.8951578 4.2105913 -3.4949741 2.7513258 -3.211063 -1.0019864 -4.151301 -3.87531 0.39180946 -2.3889637 -0.51008356 0.11870277 6.14609 4.138726 0.8257502 0.7577844 -2.321135 6.938401 6.7188325 6.468864 -8.469404 2.239978 4.068585 2.4026623 0.89553255 -8.84985 -4.3073425 -6.2890797 4.472929 6.3565745 -0.23261373 6.385046 -1.2301714 3.031351 -4.2221794 7.222318 -2.2239964 5.5693493 -3.5412858 0.18818748 -6.1927323 0.092274964 2.389885 2.4347522 4.292977	Thiophanate-methyl is a member of the class of thioureas that is the dimethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal agrochemical. It is a member of thioureas, a carbamate ester, a benzimidazole precursor fungicide and a carbamate fungicide. It derives from a 1,2-phenylenediamine.
91845031	-3.3782043 9.003949 5.365927 -0.33170968 1.1108854 -25.42624 2.8154416 -0.8481963 15.45432 5.366734 -0.9987724 -6.76969 -11.627401 8.014476 6.046392 -2.9716837 6.519952 -10.879989 -29.993946 13.9002495 -6.893421 -19.416313 -13.971499 -6.664462 -11.474095 3.187942 3.4263463 7.2272925 2.163887 -7.9391375 2.6807625 -2.0154107 4.408876 11.198294 21.130716 0.65026724 -6.1973653 12.446878 3.5395896 0.4179418 -14.198508 5.0080028 -2.0797164 1.8272607 -4.177796 0.48275697 -0.7798534 8.5398855 -1.5238715 26.271612 9.003042 -3.5822325 12.423177 1.5314544 19.237255 0.38725936 -4.726924 12.057488 -4.1310987 -2.7228746 5.840465 -9.368538 1.594709 6.7084217 -7.7930436 -0.015221953 5.4379506 5.234607 -1.6461515 -9.944103 1.6426109 6.0703273 -12.345162 5.5136175 0.57974315 -7.847579 -20.646643 14.047772 -1.6183972 2.6088707 -11.281609 -9.70909 -6.7601204 3.4897346 6.482922 -2.6379187 11.8643055 3.390593 9.778667 -4.439964 -1.5154767 -0.74163103 -0.14332536 4.555501 -1.8274856 -5.762697 11.516109 3.9037216 -0.24630652 -4.5976844 11.663539 -0.6802814 -17.413654 -0.7694577 11.684587 4.9742713 -1.121083 2.6074607 2.6469789 5.8511863 -9.244237 7.4226685 5.1094303 -2.9750216 18.194342 -12.130791 -5.4046936 6.521183 13.0302925 9.94379 11.788288 3.6337833 -14.74336 -4.945794 7.6500726 -24.009033 19.745205 10.325375 -15.596883 10.63418 -0.13913932 6.0221252 -15.078011 19.750042 26.946947 5.446705 6.905393 -4.0075974 19.731468 16.955719 -9.737084 0.2515691 4.987086 5.374306 27.888092 -9.403196 -10.18124 20.068682 -15.832391 2.765914 11.69046 4.7853355 -12.474125 5.085589 -0.02938126 7.554549 22.838284 12.224641 24.607897 -5.8406243 -22.872034 1.501156 -10.823299 -1.3619893 7.4627156 -3.4396422 35.13739 9.552128 -13.006109 0.07958076 10.114422 13.960609 10.62742 -3.1372552 -3.6944225 1.3371643 16.745968 15.767878 -3.860646 -1.672817 -13.267672 2.6065025 -12.812602 0.25469375 1.8054115 -4.5890107 4.263226 -10.624173 3.6955714 -1.6607084 9.065587 6.681091 3.1857839 8.018619 1.1015054 9.811494 2.2003355 1.8127189 2.684463 2.5235176 0.6437387 -2.0770752 6.7381644 16.179682 6.3759327 -1.4854944 -2.8390384 0.4526981 -0.38497072 9.937105 3.132254 -2.8122108 -9.588507 -4.571886 -6.5741615 10.725505 -3.295054 0.46388048 6.683549 -8.169266 -2.6617262 -1.2771399 -1.2457341 12.15839 -4.9423447 -12.155212 -12.187092 3.4411745 5.717198 5.412005 0.48984534 2.8246908 3.2684896 2.4516623 -3.3768039 1.5500903 13.874313 -0.72995734 -16.942139 -7.776946 -4.6019373 -2.4676204 -1.4848166 -2.5791008 10.932325 3.0399103 1.7972953 -9.004242 -3.2135122 -2.495034 4.314994 4.524145 -7.9857345 7.3830314 8.565901 11.090893 0.09942217 -18.462204 -8.657502 4.5258384 -9.023317 -7.8240223 3.2131672 -1.0046694 2.355965 -5.143487 9.414594 6.3586454 11.924395 -2.280637 0.96544415 1.3836347 1.5661482 1.1663307 18.879858 18.494146 -1.6546212 -8.551451 9.30306 8.265414 0.86419076 -3.8250422 2.7315693 -0.18639524 12.355229 -11.248758 -7.2027326 -5.327053 15.041203 4.737291 6.119921 -7.7113976 22.25008 -1.7690585 5.572569 -18.60182 -2.865808 -4.6104383 10.4208355 5.3474236	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-D-Galp is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucoypranose and D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
1530	-2.007515 5.5818553 -2.4292781 -2.5718958 1.8778555 -5.078393 -8.1045065 3.8441682 -2.1751366 2.5422766 4.198034 -6.748927 -0.08613852 9.278013 3.4444325 -2.7535264 1.9186883 0.38069862 -8.361185 3.4627388 -4.1505194 0.4160229 -1.8513924 -3.2120051 -1.2580489 -0.9296938 -1.9267471 4.4210763 -1.533848 -4.285123 -0.081183955 0.83631045 2.7431822 3.3405373 1.2472996 2.6371174 2.2543838 0.80283064 1.113179 -2.2695618 -1.6192843 3.0884964 0.3116059 -2.4494596 -3.6006103 -1.1026666 6.588804 -2.8807235 1.4990026 1.1693885 4.8677635 -1.3952063 2.2332587 2.237801 -2.7755728 -1.1961154 -1.6024753 -4.988684 -6.2370725 -2.652319 -0.2998539 -0.32538092 0.5269789 1.5673803 -1.4667413 0.9035888 -2.1768324 1.3542453 -2.1233523 3.4433007 -0.16007262 1.4536897 -3.8580801 -0.9144224 -1.8893455 0.4364574 -3.41796 5.6623445 4.7703953 6.052623 2.3155124 -2.4456563 1.867855 1.8819556 -2.7963684 0.38624907 2.4556656 -2.1804996 5.714995 -3.7379265 -3.232201 -6.8460836 0.637702 -1.1590817 0.4348364 1.8105739 -0.9469522 0.03449098 -4.28789 0.6244646 -2.7640364 -3.013447 -3.433255 -0.7294353 3.0881226 0.13246867 2.4310515 -2.8390343 0.036905967 1.9274008 -2.297819 -3.013465 -3.785911 -4.2096295 7.5426207 -3.87151 3.8032548 2.2645514 3.3048482 5.167882 2.341397 -2.2161064 -5.7087083 0.80612606 7.1515117 -3.7346902 6.3217297 4.220778 0.12602517 1.0797704 4.28024 1.3041544 -6.7658563 1.785895 7.5233116 2.7522695 -1.9148338 -4.4122543 1.9097252 5.651565 -0.7508746 -0.94068074 -0.10309608 4.3273883 7.9311366 -3.944531 -2.2049468 2.258163 -6.9341154 1.182107 9.401939 -3.9310386 -11.999174 1.1027125 -3.3857553 -0.8456902 2.4749784 1.1306036 1.9211752 -7.780739 0.02312886 -1.2080059 -5.9411387 -2.42473 4.568187 -4.7461095 8.703516 2.830445 -0.31973943 -2.3075783 -0.9673831 -2.8572645 7.6328115 -1.6899227 3.911626 -3.2187142 1.9899521 -0.9069832 -2.0146544 0.4695141 5.497007 -1.437295 -1.740574 -3.126236 5.780026 -1.2046471 -5.1027594 3.7500882 -1.6585617 -0.38349593 8.999426 -2.7742972 -1.509959 -2.4357169 -4.384627 -1.987214 -0.9331813 -1.945729 -0.6598816 -1.0849112 4.8385983 -7.034513 0.6173841 0.7659661 0.24707814 3.7190945 0.941059 -2.7895067 7.634026 2.4802399 -0.48842245 7.9559293 2.8494105 6.470525 3.8345082 3.5365963 0.20305559 5.079313 -2.7797828 -2.9984589 2.1327188 -12.824672 -5.3894496 -3.554587 -6.457957 0.61039054 6.13739 -5.889589 1.6113172 -4.4545536 -0.8781003 7.235 1.6097648 -2.3932424 -1.7070744 0.8868449 -1.2410395 -0.22031435 3.0329492 0.20292881 0.39462042 -6.931304 -4.8543878 0.35351697 -0.22410889 -1.6927552 4.0770564 0.15269446 -2.6481547 1.4134563 2.1171436 4.27176 5.445745 -0.48812807 -3.2192185 1.7384417 3.2840774 -4.62112 0.4960281 -6.5963073 -1.3706281 -2.2900612 -7.0966225 4.834879 -5.8395934 -0.45985132 -3.0528636 1.5086569 0.014224859 5.0619483 2.3182335 -0.7080118 1.8219174 6.701165 9.661302 -4.405299 4.418067 2.8713791 -1.2523134 -1.2382166 -3.6177716 -5.1794806 -2.6690755 5.8242526 2.2855425 -2.810829 3.4955318 -0.7749397 1.5707576 -2.3346245 1.3531517 0.7253286 5.1858883 -3.6155994 1.4194822 -3.7331357 0.4364109 2.6087651 -1.4228921 2.046295	PhIP is an imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, amino, and phenyl groups, respectively. It is the most abundant of the mutagenic heterocyclic amines found in cooked meat and fish. It has a role as a carcinogenic agent and a mutagen. It is an imidazopyridine and a primary amino compound.
443447	4.4526124 9.1326275 -2.9159548 -1.7898109 -5.554292 -6.2134376 -4.5821724 -1.7245814 0.58294976 6.4675403 4.766351 -5.147465 -0.9671742 9.4527855 0.91127557 1.3547287 12.299812 -0.99213535 -8.258842 6.3229914 -3.6196709 -9.203766 -8.135623 -1.4570686 -5.6826854 -0.20306744 0.14009863 10.511568 -0.34272107 -3.1001453 0.39607465 0.14145039 0.044703633 6.9777064 7.2978325 0.025443971 -1.299362 4.787055 -2.7981093 1.5659473 -6.2297525 3.2883804 11.782451 -2.1018295 -2.6775806 -3.5665221 1.2129191 -2.0623717 -4.7292824 1.9774439 8.425793 -2.8350136 2.7450452 3.5790741 2.0652752 8.450296 0.0335493 5.59906 -0.9797109 -0.7437411 5.6448174 -4.7616816 -4.483911 10.387637 -3.977866 -0.8248357 4.177691 4.2656493 2.3039577 -1.7380097 -1.0431508 3.3350816 -7.06813 -2.235086 3.0310755 -4.22837 -2.1704624 9.184991 4.9108872 5.861795 -3.8479362 -3.7259834 -1.041721 7.27448 3.349901 -6.4487844 1.2561666 -2.739754 9.21658 -3.3819563 1.8609204 -0.04965037 -3.9426584 3.6019714 -5.7291484 4.0242834 1.3375944 0.21574762 -6.081239 -2.6074653 3.7048135 -8.360723 -9.112624 -1.1360166 5.2237225 3.5482755 -5.6968412 -6.1852226 -3.459683 7.271031 -5.7010307 1.901033 3.2759807 0.22395343 5.853117 -5.4406505 -1.2200167 -2.294665 6.6539297 4.8468266 0.41124207 1.4851941 -4.9657297 -3.309845 7.4172053 -7.3065543 7.7628546 3.115144 -2.4689052 5.635607 1.3859639 1.8680954 -10.176354 0.97778404 11.876515 3.6085978 3.4477096 2.7492073 9.646621 7.3734527 -3.0987773 -0.8098444 0.24404258 4.4218025 3.2342114 -5.920043 -6.7429338 5.1521153 -4.195711 0.019076332 -2.8165805 -0.3519376 -7.158465 2.6968246 4.835947 -1.0440328 6.687671 3.9710863 3.6090157 -3.4663122 -5.224625 1.6695853 -4.312617 -1.70088 -8.410909 -3.2590666 11.010906 2.1327527 -5.050875 -4.552014 -2.2306292 2.3189852 3.922156 -1.774473 -0.6758904 -4.01346 2.8054295 5.49019 -1.5223293 4.2935314 -0.9719549 2.2535572 -7.6386313 -0.5478563 4.7759733 -0.30758893 -7.3680816 1.7623484 3.5975375 0.8029764 9.329918 4.711626 5.477775 -5.421282 -0.96439064 1.4333361 8.38714 -0.4032382 2.5196126 1.8755994 0.045154467 -1.1179414 3.744175 7.5073237 1.9460206 2.4710157 4.847619 -1.4688083 3.994487 6.27144 2.1228771 2.2783802 -2.6263585 -5.421344 6.2435465 1.2066865 -2.4573808 -5.382529 1.7140187 2.9453282 3.800186 -3.3975964 -3.7024329 1.2361453 -3.31961 -6.2471495 -1.418405 1.0253832 -0.87733936 3.2645922 0.04700459 1.6692817 3.3853617 -3.9685214 2.313207 5.0965614 1.7317568 0.35957783 -1.8353641 -8.056153 -2.7502787 -1.8666543 -5.9005594 2.0923588 -4.9689007 -5.601756 0.6024908 3.641699 -3.0039914 -4.524341 5.0393233 1.5638919 -3.8987777 2.454931 0.41138175 6.3250823 6.1633396 -4.0352616 1.9512912 -0.63262844 -6.227954 -2.2318978 -4.148315 -0.14883506 -6.2964263 -4.2444444 4.198798 -0.8303026 4.0271387 -2.4589539 -1.2917049 1.9210016 -1.7571664 9.5308485 4.4123173 -1.4687562 -2.2134898 2.6254847 -2.4000192 -4.7558203 -11.580212 -3.6701128 -0.94469446 0.66940796 -0.35065144 -6.1740794 -7.559108 -0.5555797 6.525717 0.643885 4.810904 -4.0171733 11.964112 3.9192286 -2.4586914 -10.084943 3.5244513 -5.3659296 2.7374492 7.4153376	Gibberellin A51-catabolite is a tetracyclic diterpenoid obtained by catabolism of gibberellin A51. It has a role as a metabolite. It is a dicarboxylic acid, an enone and a tetracyclic diterpenoid. It derives from a gibberellin A51. It derives from a hydride of an ent-gibberellane.
53355689	4.579891 6.3200126 -1.8170271 -4.539608 -6.449424 -8.905862 -5.2469406 -0.24478719 1.7341652 10.794967 4.7343807 -9.53499 -2.5393174 12.234289 2.7107491 1.6388236 10.027856 -4.717667 -12.167726 7.348138 -9.891868 -13.798926 -11.291209 -4.373254 -11.474873 3.7119963 2.1796432 17.917377 -1.1209495 -8.049579 1.5291255 -0.2295503 -2.6627536 8.493189 14.789964 0.80179304 -2.830746 6.030065 -6.9101396 3.7431154 -7.1426325 2.3091407 12.74938 -0.21767971 -4.7706776 -4.146825 3.284203 -0.29180092 -2.9102774 9.162996 8.965006 -5.121678 7.6735373 0.07760544 6.259849 6.161929 1.2662593 9.293009 -0.24773967 -0.88769144 5.781521 -10.663252 -1.8080267 15.16319 -5.70845 -1.108664 4.873757 4.645185 4.089707 -4.983707 -4.1695094 6.336375 -9.945627 -1.3605391 2.8893163 -7.010173 -6.8068542 11.423632 3.761115 6.0426598 -7.158421 -2.024523 -1.4630939 8.439327 4.856862 -7.9992766 4.907323 -3.888733 14.138799 -3.5582628 2.1572013 -1.0468678 -1.9413443 4.1639514 -2.750717 5.5891485 1.3347976 2.1635644 -5.108854 -3.0944664 3.3859584 -8.237126 -10.180122 -0.41071308 5.3878264 4.3975787 -10.232362 -6.123499 -3.807589 8.164386 -9.309001 1.563368 1.5351783 0.7057124 6.0309525 -7.152372 -0.48436773 1.1298836 8.49752 9.461893 4.7793775 3.7015736 -4.561392 -2.6298084 6.4335356 -13.521515 12.004379 7.4852176 -7.830024 6.2146215 5.6465693 1.5672362 -13.058872 3.6918762 11.866173 2.5443017 3.2998235 2.6359966 13.954986 7.645862 -8.415501 1.7427409 0.2898682 6.6151047 6.0359373 -10.794476 -6.715175 6.9669504 -8.609761 1.712886 -3.7450302 -2.2696836 -10.437782 5.756642 7.4600043 -2.8922799 8.878582 7.8967843 10.100692 -4.961817 -10.038705 3.6927223 -4.709611 -5.8565717 -11.089821 -2.9602695 12.197698 4.485697 -6.9344673 -2.4989047 0.27385017 7.5339303 1.4508736 2.5144591 -3.6027863 -4.469676 4.169159 11.06789 -4.509034 -1.9359349 -1.4280219 4.507937 -8.792996 -0.76973796 7.865057 0.14842308 -5.06758 -0.50968355 4.2142005 4.7552457 9.229843 10.269336 5.460148 -7.023401 2.2259212 1.5709825 7.785543 1.8436099 3.6041112 4.0823364 1.8342876 0.91565174 7.93499 10.990332 2.524674 3.639238 4.8550215 -1.2817672 4.223748 7.258206 1.9013511 -1.4495919 -8.1323185 -7.084876 1.4926224 3.7546978 -0.97348475 -3.8743904 2.9795802 -0.535716 3.705565 -3.5168834 -4.988093 3.6605828 -4.324239 -7.538311 -6.938463 4.6442823 -1.9203899 8.393926 0.21599132 0.8175452 3.874936 -3.5712204 4.836297 2.983635 6.0921516 0.46229082 -2.4014533 -10.3002405 -7.133395 0.59979147 -2.914605 1.2359498 -2.3694131 -0.39089304 -2.441068 3.5104272 -4.466788 -6.401713 5.490957 2.2960076 -4.5200524 4.638384 1.5672692 8.393458 6.9507985 -6.79167 0.45607316 3.6390376 -7.304261 -0.1767123 -5.238947 -1.6755207 -4.110719 -1.5388856 5.711671 -1.843581 7.474699 -2.1913924 -2.7173576 -2.3999853 -3.2721493 7.731164 9.141884 -0.26812446 -1.5988383 -0.66142404 -0.96437573 -6.256725 -12.376343 -1.6284373 0.9322149 1.6215614 2.5947697 -8.661832 -12.286779 -2.8839364 11.479828 4.7273817 6.993424 -2.315574 15.412286 -0.33176976 -5.3114367 -15.961757 0.6224016 -3.9771156 3.5376668 7.4985642	Fruticoside B is a steroid acid that is ergosta-7,24(28)-dien-21-oic acid substituted by hydroxy groups at positions 2 and 3 and a methyl group at position 5 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid, a steroid acid and a monocarboxylic acid.
9576412	0.18540855 5.894337 -3.3576834 -5.7891474 -2.2227457 -6.4005795 -9.501783 4.9871893 -4.2788057 4.7321205 9.230948 -7.465207 4.2260466 11.315626 4.1252728 -4.214603 8.484419 0.6962226 -12.520108 5.566322 -5.443818 0.21986392 0.067296065 -9.954934 -4.6226935 -5.102914 0.48972625 13.314596 -6.950944 -5.94998 -0.72400314 0.58303905 4.3114395 7.1922507 0.9247811 7.5830173 6.808704 2.2733545 -0.42581475 0.9489753 -2.4835925 4.9402595 0.46840367 -7.07079 -3.704174 -5.372633 11.452698 -7.327912 -0.61207515 3.0418284 9.903215 -0.46407163 5.423725 3.4319687 0.7028831 0.2973181 -4.1416664 -7.6553674 -6.813461 -1.2515897 1.7068863 -3.8476408 -0.381737 6.421494 -1.3150265 2.774933 -0.22312377 -0.12674515 0.79254955 4.897424 -0.35016626 4.5193067 -7.008567 4.0584083 -3.6420658 0.0920493 -9.276034 6.6264267 8.832372 10.251062 0.9599372 -3.2168484 2.545794 2.8867161 -3.0804715 -3.4196348 3.1949368 -0.6523408 12.573901 -3.981359 -5.809537 -7.278694 2.7061632 3.3032649 0.926076 3.4595087 3.2562137 0.4056795 -4.3529463 2.3270814 -0.72261417 -4.1731625 -4.7775273 -3.3168015 1.9430813 1.1307319 1.3940861 -6.0032854 1.6152548 6.1485996 -3.6680386 -5.176261 -10.319878 -5.9196415 4.6065173 -3.8179035 3.8929174 3.2519448 1.4430413 5.6116347 1.7082386 -3.3813367 -3.4682906 -1.6827867 8.26191 -10.2381735 9.743561 7.765636 1.8337181 5.5135403 7.875481 -0.87328875 -10.323231 4.835408 5.717883 2.7896 -3.597679 -3.3656807 4.126672 6.503046 -5.709892 -1.3513836 -1.3448989 3.808862 13.945283 -13.547245 -3.2412233 5.541452 -10.165395 3.1713176 9.841413 -7.4480186 -14.750139 3.522183 -1.6480577 0.32664683 1.5454026 4.2164106 5.0797157 -8.678659 -3.4996247 0.3043702 -7.728356 -3.8861573 4.702647 -3.6551392 14.882635 8.100723 -5.3600526 -4.7572503 2.318461 1.0443652 8.5722065 0.33040097 3.6023822 -6.5203476 8.22684 3.0956564 -7.459113 -0.68520176 11.091119 -1.7280966 -4.5186124 -2.9565055 4.7976074 -0.81891716 -9.501414 5.262809 -2.452492 1.4761373 10.601446 -2.3333726 0.28675887 -4.362475 -2.360284 -1.647344 1.5370967 -3.8793278 0.7269104 0.70429 -0.71317613 -10.6950035 1.6639543 3.2469807 -1.3889974 3.803386 0.9309982 -2.5790496 10.133048 4.2899246 -0.99998015 8.5233135 4.126352 4.8006706 4.67553 4.763455 -3.3789089 6.3589396 1.2624106 -0.98013467 4.7516527 -12.0025215 -8.887672 -3.437446 -12.494695 1.0379727 9.624213 -4.4274096 1.6692743 -3.8846488 3.757969 12.842665 1.6159912 -5.130338 -1.6717136 1.58769 -2.1305563 0.021107558 1.316956 0.028100193 1.6183197 -4.566059 -0.9405649 -1.2468803 -1.0959675 -2.222782 5.454691 0.5894308 -6.54782 4.1641126 0.74367374 10.016858 8.4 -2.9185312 -8.092537 0.45970753 3.2714398 -6.4960194 2.6478233 -6.116507 -0.90912026 -1.4738802 -8.655701 -0.47043943 -7.4183474 -1.3524911 -3.6882398 3.8819602 1.135257 5.723306 2.4487176 -4.3419514 3.5755124 9.956807 13.193101 -9.293257 1.6132096 6.795017 -0.6057191 -0.11036101 -12.027846 -7.611745 -11.5998335 8.292806 5.4155912 -2.5718741 5.5318933 -2.0052462 4.902796 0.13932082 5.086631 2.9272113 11.038821 -5.5057726 2.7886775 -7.655035 0.19633284 7.4398913 0.08582929 5.1263065	Fenpyroximate is a pyrazole acaricide and a tert-butyl ester. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor. It derives from a hydride of a 1H-pyrazole.
134160378	2.1036677 2.8933651 1.4170601 -7.8018584 0.5829857 -5.16147 -1.840081 6.180385 -4.9869323 2.8989613 4.1945405 -8.905417 0.29195842 -3.4068751 -2.791816 -4.47602 -2.9131718 4.4145417 -8.176527 -0.8350292 -6.7176504 -4.6144924 -1.191655 -13.484911 -2.359398 8.4311905 1.2227862 8.318461 -5.4199867 -5.2333 0.35195783 -5.870222 -0.625224 6.109278 6.4459925 5.7765703 -5.604561 13.92263 -3.3005166 8.623787 -2.9949725 -9.511099 -0.33445346 -1.7173687 -9.948358 -0.18035915 -2.8377604 2.973376 -1.0704117 6.521653 7.3987117 3.4069443 5.9105515 6.047797 4.9387903 -6.5818434 2.8539839 -1.6856309 0.988166 -2.8584 -1.94133 -10.997934 1.0978395 11.757281 5.883213 0.22238103 0.027289256 -0.9727669 2.7222285 -2.4744248 0.20871487 -0.61531204 -4.7741327 5.2146206 -3.4067974 -0.33780444 -0.7279333 4.8136225 0.9224706 1.9216322 -7.1292 -2.8906724 0.08383987 5.988217 2.558351 -1.359377 3.2254183 4.0507474 10.876243 -4.906857 1.3226023 6.6011667 4.8442016 -1.2017821 0.2716209 -0.27683812 0.9244342 -0.13091776 3.8767848 7.76449 5.7431602 3.9387925 -5.1702566 -1.685818 -8.747716 4.862023 0.8295452 1.9744564 3.6821902 8.282637 -4.6639695 5.2912683 -7.946344 -0.9089109 1.5814233 -1.4972872 -0.38818377 3.0208964 5.517897 9.581063 11.187421 3.8508873 -7.734529 -0.4130804 2.1708903 -13.043753 6.3376474 10.371063 0.77774537 4.2645802 11.759638 -7.5689545 -3.8503373 2.9014635 5.800264 -2.7524595 4.5530396 2.7439716 13.895756 -2.1600237 -7.0021687 1.3394219 0.12508515 6.009968 10.641788 -14.840212 -4.811543 10.040973 -7.087449 1.4585217 3.01627 -0.7494958 -7.3477345 2.9082463 -4.948717 3.368364 6.3270574 9.924791 13.012917 0.041384615 -9.571155 2.7238624 -4.954715 -8.20057 6.8157372 0.36262053 5.252024 8.918699 -3.8034563 7.1308236 2.7605085 8.183406 -1.5373092 0.55734575 -2.500484 -1.7021396 12.5919485 5.1905813 -11.9976225 -13.973724 2.4128463 1.0669318 -4.884788 1.7358391 6.9996405 4.478665 -2.8715289 1.5953745 5.5660157 10.321225 3.4838023 12.92996 -3.7244155 -0.9339776 -2.116503 1.5138094 0.779692 7.419233 5.136195 0.79959035 -7.810206 -0.5082573 3.8375528 4.4844728 1.5340939 -8.759375 1.4099126 0.61011827 0.7134715 0.70478034 -3.4912436 -1.2638297 4.1537037 -8.790608 0.68057656 -1.8611544 -8.16634 -1.5988638 8.2322035 -3.2413988 -3.095648 4.9428906 -4.9956026 4.729974 -18.141863 1.5132611 -3.887593 0.7667837 -7.4515676 7.8751884 -0.6056279 2.2435162 -6.489215 -4.3968353 1.7829319 -0.2636239 11.049372 0.26788682 -3.1906877 1.6220388 -0.8595177 -2.9417336 2.8454745 -2.7574854 4.454305 3.0634406 2.0091078 -2.0496242 -4.362065 6.2531652 6.64176 -1.0139062 -1.6786678 3.253595 0.45911837 -2.661058 6.3802114 -7.414707 -6.34323 -3.9806285 1.8026414 -5.966318 0.26055038 -3.6403735 4.887689 0.8634088 0.98681355 -7.085932 7.6228843 -3.6229205 -5.56538 -3.55635 2.1841428 3.5210633 1.6283429 10.172569 -2.830024 -4.135014 5.29833 -5.135737 -6.188763 -1.3096668 -3.1211913 -3.189187 8.834261 3.3162825 0.73600864 0.22096746 6.3661585 5.072532 9.465949 3.0715709 5.841902 -0.9048032 2.056476 -8.329085 5.338969 -0.42713892 5.391134 5.369277	20-hydroxyhenicosanoate is an (omega-1)-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 20-hydroxyhenicosanoic acid. The major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, a long-chain fatty acid anion and a straight-chain saturated fatty acid anion. It derives from a henicosanoate. It is a conjugate base of a 20-hydroxyhenicosanoic acid.
86289700	1.8576818 3.8932028 1.1739202 -6.3990407 -0.55101234 -9.613462 -2.1592693 4.0512195 -0.8662084 4.1179504 4.8758607 -7.7621512 -1.5234251 2.2573488 0.42611843 -1.1893737 2.0267665 1.2691588 -16.006811 4.1873407 -6.618743 -8.738213 -2.9566028 -11.899058 -6.1291075 6.2776113 1.4327449 12.529324 -3.5404344 -5.6813416 1.9088175 -3.8927078 -0.23254366 7.6594067 13.505644 5.1487384 -4.831429 12.456747 -2.9641418 4.581804 -5.0006475 -4.9720793 -0.6800031 -1.868997 -7.6282525 -0.67485446 -1.4192327 2.6277616 -0.107546 10.192425 7.432255 0.35154557 6.711425 2.9504845 7.1902122 -4.563758 -0.25570452 3.8754044 -0.09173051 -2.8202822 -0.5624043 -9.093839 1.0245475 12.969356 1.0026844 -0.15996905 1.62689 2.4068632 3.5796735 -6.7542596 0.63008654 1.7114942 -8.625533 5.595703 -1.6957747 -1.8548021 -7.748334 9.4632635 2.6700616 4.587716 -10.204268 -2.9291482 -0.7400028 7.344609 3.6643305 -3.7080576 2.2587557 1.365809 12.109876 -5.9688754 0.3982746 3.31184 5.034569 0.06402101 -1.4393053 -1.4589707 1.6069465 -0.4907556 2.923317 3.309676 7.0186296 1.4369566 -7.2468414 -1.8767613 -1.999402 6.074099 -1.7250901 0.14342095 1.9714305 8.278298 -6.2909465 3.6317575 -5.449143 -2.3202147 5.9921618 -4.7676053 -2.8573427 6.311601 7.7638483 9.609228 11.034653 3.203833 -5.998578 -1.5078645 4.543117 -18.183552 11.28097 10.9473295 -6.6511602 5.791418 7.7465677 -4.9979177 -9.571984 7.819125 11.410269 -0.96535784 4.950501 1.7259543 14.491917 5.153844 -6.811511 0.94271165 0.2134388 4.858016 13.089205 -13.886627 -7.6028833 13.413358 -10.170038 0.83354497 3.5956192 0.7347693 -8.824339 3.6918917 -2.862733 3.7812948 9.077134 10.167958 15.821576 -3.8292558 -13.580369 2.3417878 -5.785055 -5.820175 4.719619 -0.025697008 12.191742 11.859014 -6.626712 3.8880348 4.348926 10.740136 0.26436442 1.2322041 -3.0099394 -1.3630925 13.8053 7.24903 -10.211353 -9.120957 -0.5802753 0.44713318 -7.6970267 1.3015164 6.3158746 2.8029342 -2.4279268 -2.5949242 4.005742 6.677975 5.091055 11.643979 -0.30430177 -0.9064427 0.95598996 4.129125 3.0081356 4.647785 5.7672124 3.0933874 -3.9327154 1.2716708 4.899648 6.757686 3.1034398 -5.7381334 0.75702626 -1.8152642 0.6192601 1.2483144 -1.5004932 -1.3414671 0.017192066 -8.2569 -0.40730855 1.378354 -3.567978 -2.508742 6.312857 -4.252323 -3.0243173 4.4694242 -5.1529436 6.213912 -14.140507 0.07282269 -8.309262 1.8710519 -3.1813476 7.0442038 1.7586367 2.6423204 -3.1047802 -2.292502 -0.51219845 -0.48284942 11.344126 -0.4198027 -7.8147144 -2.980414 -3.7857811 -2.2279058 1.0192286 -1.2060263 4.6819344 4.0478835 0.7540381 -3.0091312 -4.6970434 3.0364296 6.9722137 0.4258135 -3.0176818 3.9009216 2.7619107 -0.14049111 6.385908 -9.445584 -5.9468017 -0.8351258 -2.400766 -4.9281774 -1.3993796 -2.7378492 3.6286523 0.114611775 5.0031676 -4.416254 7.898453 -2.6371708 -4.032846 -3.5709455 1.1526625 1.4178696 4.8375897 11.630528 -2.7490869 -4.7335277 4.995053 -2.4219236 -5.5993714 -0.76855236 -0.6620691 -0.4949728 6.5329213 -0.16671805 -2.2352662 -2.840241 8.359652 5.516903 5.601486 -1.8067852 9.640458 -2.636494 1.3911071 -11.073114 2.9296167 -1.4382097 4.4942045 5.350486	Ascr#29 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,16R)-16-hydroxyheptadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,16R)-16-hydroxyheptadec-2-enoic acid. It is a conjugate acid of an ascr#29(1-).
14647411	-3.1847034 12.718721 6.495005 -3.8539088 -3.483518 -27.303305 1.5935576 -0.57815105 12.866171 6.240229 1.6603172 -7.658219 -11.705162 6.485854 4.538452 -0.8170785 8.399861 -9.197614 -31.385963 16.353756 -8.834939 -23.332718 -15.438856 -8.754924 -9.938324 5.1357455 5.987067 9.683973 0.7557616 -9.870128 3.8436575 -6.9277754 2.119094 13.4903145 21.426294 3.1281343 -7.8928638 14.795433 0.19414744 1.842742 -16.04505 5.3667927 1.3047278 0.13913225 -5.859509 0.9315662 -1.4046676 10.856254 -5.694257 25.94007 11.623342 -2.7592413 12.76033 3.4534402 16.292345 2.534653 -2.8512514 16.117947 -4.342585 -4.5647497 7.9832864 -11.655632 3.5754597 12.270283 -8.583586 -1.910757 8.660505 5.0163493 -1.2359089 -8.70983 1.076707 7.39114 -13.69809 4.029993 0.01840087 -7.1644545 -18.45832 14.643462 0.10464552 4.5095854 -12.566362 -11.606751 -6.186189 4.621596 8.557435 -5.227328 11.913357 5.224397 13.031713 -2.5539517 0.36211437 -2.0729177 -1.0645472 5.8168817 -1.3335105 -0.07512647 10.38727 3.218447 -4.211492 -5.013568 13.419886 -1.3628217 -19.151535 -4.048652 11.707931 3.173187 -4.7335663 5.453998 1.2819676 8.274785 -9.539759 4.839694 3.9111228 -2.9736137 20.3391 -12.672947 -7.4330664 7.9736814 13.402905 10.867037 9.817733 4.9381356 -17.227463 -4.8073907 9.806012 -21.876657 18.487059 14.626825 -15.248175 10.993604 0.3297807 8.528141 -19.439554 20.446054 29.500465 3.1475265 5.100357 -3.5185132 25.88081 16.134455 -10.395727 -0.51350445 5.1262493 7.7788534 28.29754 -14.3335285 -11.064524 21.118355 -14.346241 2.9682744 8.673726 7.0273533 -15.404905 4.8991885 2.9577591 7.8364987 26.10477 14.905237 25.156008 -6.8200254 -23.29395 -0.8530179 -12.409787 -1.8772873 5.1187363 -4.718305 37.340946 7.808682 -15.315314 1.0468307 8.820739 14.046002 12.575389 -5.0840364 -5.834933 2.1849358 22.263887 19.984089 -6.155201 -3.252508 -12.824817 -0.21568516 -15.482733 4.3061147 3.3411596 -2.3241253 3.716605 -7.976395 6.693285 0.22628495 11.521151 9.171844 4.46876 5.8248982 1.5281489 11.007341 7.4546576 3.3363621 3.8567472 1.376958 0.67110384 0.8412104 8.561367 16.839993 8.120947 -2.120499 0.09234239 -0.8811015 1.6573421 10.771813 6.767282 -2.1011443 -9.322249 -3.6184762 -3.4767044 9.738908 -5.8736773 -0.80357444 9.476893 -6.9143267 -1.5410184 0.36210454 -2.4501543 15.363755 -10.626449 -11.609064 -11.828367 7.898307 2.266551 7.7913966 1.9161206 3.9717472 1.6211512 1.700251 -1.013084 -1.1976938 12.9601145 0.8173353 -19.618322 -11.182757 -2.8297508 -1.8563237 -2.699592 -2.2778223 12.932663 0.86238354 -0.73431885 -7.4493685 -5.455348 -1.1441749 8.894066 4.877725 -8.44112 8.267554 8.014988 8.041269 2.4380097 -17.49819 -7.81723 4.7644086 -9.37941 -10.401349 3.8840919 -0.09973918 2.995301 -5.175093 10.689772 5.8936257 14.263954 -5.883171 2.3050263 3.115762 -2.4052534 1.5636781 21.44117 20.141157 -3.7894535 -9.638667 6.583152 7.4972343 -0.49601525 -0.9921435 3.1117735 0.3825339 14.028589 -11.007278 -8.999344 -2.9557586 16.321325 3.8587701 9.38383 -11.676584 25.969679 -4.1158824 2.849208 -23.31083 -3.1928718 -5.6967144 13.00356 8.071949	Alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-Glcp is an amino trisaccharide consisting of an N-glycoloylneuraminosyl residue linked alpha(2->3) to a lactose moiety. It has a role as a mammalian metabolite.
12907805	-0.2452758 2.3294015 -1.0444177 -2.2903275 -5.6975846 -4.0838156 -4.6359863 -2.3397608 -1.2319982 5.008086 5.866167 -2.9828877 2.7195375 2.6017659 1.0947514 -2.648519 5.885693 -0.020595923 -9.406124 -0.7672918 1.4189618 -3.2312934 -1.1453807 -4.4048247 -4.2207203 -1.1997958 0.77105135 11.206742 -1.4176862 -5.489745 -0.09360144 -1.182953 -1.2509869 4.287189 7.498499 0.98127913 -1.0963591 3.4401624 0.7183751 -0.86772275 -0.17731056 0.86703336 2.661784 -5.995647 -5.0020514 -1.6855453 -0.9929825 0.4222784 0.0933138 3.0998087 7.232072 -2.7572496 4.3489833 4.243866 2.7268739 2.0114503 -0.541836 -0.43433803 -1.7387886 -4.6780457 1.2474123 -3.9842992 -0.7184352 10.069735 -2.3872123 1.5614154 4.382725 -0.43129826 4.309057 -1.0293219 1.5051558 5.166912 -8.605798 0.4107163 -2.1152618 -0.95866716 -4.983604 3.7413492 2.711744 1.5009279 -2.5486517 0.9101494 -2.607405 6.9843893 1.4248967 -2.9858665 0.8046453 -1.9710463 6.546702 -1.8790654 0.5009415 -1.6817464 2.7229173 1.8690934 -2.3069932 1.4932686 3.7389975 0.006453326 0.21345744 -1.578187 5.9778266 -3.0351348 -3.5577526 -0.8375255 -2.1311033 4.1208367 -2.1460931 -2.5519052 -1.7997438 6.966248 -2.94894 0.5921237 -4.935832 -3.777893 0.5284022 -1.619101 -3.0394447 3.6390915 3.7238922 5.3056808 3.7429514 -0.23160446 3.647697 0.38444412 3.7966886 -10.304503 9.577026 5.5048313 -1.0523435 6.1785774 3.4288757 -2.0360563 -7.035283 4.548029 6.4206896 0.9993158 -0.056708097 3.3599951 9.766985 5.2512627 -3.3870974 -0.5868839 0.13291335 3.1677918 4.947735 -12.289913 -3.9918888 3.813299 -5.0726533 -0.8066467 -4.5031686 -2.4714327 -6.56457 4.4190187 4.3712187 -1.2114524 1.2795051 6.838318 7.3163605 -3.3151836 -6.9529753 2.6274269 -0.262971 -5.047343 -3.1885667 -0.6591336 6.2018557 6.53798 -6.3947964 0.4067821 1.4311956 8.328108 0.6058927 2.6114926 -2.0277245 -3.898668 5.770167 4.611459 -2.875751 -2.7677882 -1.1335298 2.3457322 -5.1854453 -1.0520785 2.9287674 1.2187772 -7.5618205 1.8608348 2.7981577 1.6255043 3.8002129 6.430208 2.5864775 -2.8794594 3.5139139 -0.560654 6.5560017 0.26295307 3.0538096 3.2032282 0.81434953 2.5863094 1.2920021 4.3639436 0.7476302 -0.6437508 2.8925672 -2.4464195 2.7567608 0.029666916 -3.3309095 1.5041884 0.5091519 -5.58071 3.5182028 2.3562331 0.4985387 -0.35045215 4.1830134 2.1257603 1.3313199 2.7217774 -4.2197413 1.8884228 -6.5774736 2.258468 -2.8308754 1.3265486 -1.5626537 4.5826216 2.899518 5.194929 -1.7082766 -4.5844336 2.7873344 2.4803305 2.543107 -2.5484302 -7.2123117 -5.684725 0.0007896009 2.9246128 -0.12623614 -0.8440237 -3.5391583 -0.37015298 0.63457566 0.93646294 -4.700785 0.6437119 1.473559 0.18409744 -0.7231398 0.90246713 2.2294495 0.73686254 3.66373 -1.8522581 -0.18654148 -1.0636781 -1.5743148 -2.7801945 -3.4916282 -2.8211136 -0.2630615 0.8364426 3.0644906 2.4673169 3.835703 -3.8281775 -1.1479331 -4.149307 1.6030221 7.1787677 3.4267612 2.5510755 -1.4589276 3.9198081 1.1226196 -1.3901335 -8.278737 3.2950666 -3.2677836 0.40472645 1.0944997 1.8596838 -3.6480682 -1.8787403 4.7361665 4.159708 6.8482876 2.5628188 6.9984403 -0.6778109 -0.20732947 -7.7044554 1.3928545 2.3684871 2.8070388 2.4864657	(EZ)-(1R)-empenthrin is a terminal acetylenic compound and a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide. It derives from a chrysanthemic acid.
3428255	-1.8159971 6.203814 -3.7011952 -2.7589612 1.9322526 -8.934109 -9.407535 5.42184 -3.268766 2.439194 6.2701488 -9.235887 -0.20876509 9.069953 6.32641 -3.932642 4.191636 1.226824 -11.683441 4.7813463 -5.155887 -3.8697352 0.46371046 -7.0850506 2.720746 -0.6917346 -3.4042363 6.1495337 -3.5069127 -6.5248384 -1.921243 -0.404148 4.8489733 4.3319216 -0.27238902 6.050831 1.5643015 3.4099226 2.3285482 -0.6152348 -2.8017015 3.0100796 0.87375575 -7.02179 -0.39586067 -1.5305096 9.799986 -4.744957 -1.2068208 4.715574 7.804228 -0.5441348 3.5591273 5.0944633 -2.9800065 -0.11540407 -5.891187 -7.466186 -5.1538644 -0.7580292 -0.9679507 -1.7742344 -1.7615755 0.5499772 -3.234453 3.2729907 0.10428292 3.1633155 -3.540409 5.741325 3.4026132 0.5084784 -2.5682294 -0.44273052 -3.1480484 -2.7337852 -6.9355955 9.651359 10.131029 10.800145 2.5562968 -5.392781 1.2621232 1.6431386 -1.068093 -1.1082295 0.015605427 -1.9952055 8.462696 -2.640032 -1.7120969 -8.501758 -2.0648696 0.41831937 1.9557477 0.19968444 1.0064225 -1.9001899 -7.7186627 0.6270056 -3.9661043 -6.4338684 -6.612096 -2.0236344 5.7310834 1.2687467 1.3532705 -4.7092824 2.8390577 -0.36578995 -4.1989803 -2.8011222 -4.181689 -2.0821216 9.098458 -3.7284763 3.9571683 0.23157902 2.3757834 8.964104 4.116116 -2.0587804 -6.2816095 -2.6548655 9.651329 -5.4344206 6.162803 6.514007 -2.0674298 1.4134037 5.7646446 1.9499044 -8.552183 2.4540823 9.66482 5.106271 -4.0078006 -6.8776784 1.7689428 8.152466 -2.8922427 -2.20523 -0.91532874 4.7703304 12.063624 -6.4874144 -2.3189962 1.8681113 -8.289155 1.4223558 12.273189 -7.0297623 -14.133989 2.620897 -3.173221 0.11103201 5.9145756 0.04884143 -0.37168574 -9.7859 -0.015108645 -1.7974169 -4.027417 -2.32635 10.237037 -4.548155 12.664902 5.1860785 -3.434867 -4.674033 -0.0460575 -1.4571061 8.13981 -1.9462086 4.3370843 -2.3461907 6.5324 -0.72478896 -4.6192865 1.9573781 8.328112 -2.4240322 -7.921205 -4.6663322 4.221738 0.88351 -9.749904 4.1302404 -0.33252665 -0.42521462 8.788586 -2.9671006 -0.9449034 -0.085935205 -9.200514 -4.318953 4.3476467 -1.326839 -2.0629425 -2.5127974 0.2767351 -11.864471 0.76358 3.8534734 -0.34994113 1.4955474 1.4003465 -4.2918525 8.380951 2.86698 -3.3969412 11.599284 2.4210317 2.729828 7.478462 2.3360162 -1.7212359 5.480369 -1.0691557 -4.6885743 2.1683125 -11.6214485 -8.978005 -4.552803 -8.252081 0.6024614 8.847098 -4.648491 4.4581356 -5.7599673 3.8028383 13.721025 3.2703433 -3.1086497 -3.9490414 0.118813574 -2.0302262 0.9938894 2.2223725 -2.035706 1.1757202 -8.420207 -6.753615 1.892902 -1.588989 -5.930124 7.053402 0.038575158 -5.815429 2.174164 3.073441 7.1295247 6.634631 -1.0034997 -4.5283775 0.30728742 5.0012555 -4.9012065 1.9272714 -11.492144 0.098174065 -4.568055 -6.9672594 6.0661554 -7.932745 -1.8088293 -1.632466 1.4872137 0.9335654 6.844526 3.639145 -0.9188954 2.0710511 12.37755 13.18795 -4.8778133 4.9390583 6.562483 0.48813212 -0.96202815 -8.786466 -9.737806 -3.4930396 9.344303 4.4773436 -4.7091627 5.3286242 -0.80533445 6.077129 -0.24376203 2.552597 0.83134407 6.9817667 -3.6659575 3.4274652 -4.973142 2.934335 0.44748262 1.5077865 5.7458553	Rhodamine 110(1+) is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.
10914240	-3.361465 4.1282487 0.681123 -2.240549 -1.667275 -12.365997 0.93508244 -0.0839984 4.134497 1.7275393 1.4481468 -5.563225 -3.835844 1.7664499 0.66775227 -1.1929826 1.2858052 -5.556737 -14.761039 7.4135766 -5.3485394 -10.000941 -5.7427583 -4.38636 -4.980262 0.9046184 2.009148 4.5329795 0.14834553 -5.1777663 2.3516817 -2.6669402 1.747078 6.6393642 9.2763605 2.2069173 -3.5832117 5.7395163 1.345706 2.4801097 -5.2202697 2.9288447 -2.2346609 -0.77043205 -4.109357 -0.69497544 -0.22377211 3.940971 -1.2027528 11.53564 5.8817635 -0.68137413 4.0616198 1.7847264 8.455655 -0.029109739 -0.44522506 5.532454 -1.5340652 -3.228872 1.1398884 -5.562212 3.7894323 5.45737 -5.6741858 2.280274 5.1867824 3.1285062 -0.4322613 -2.7748399 1.1213498 4.848477 -8.60735 0.6630415 -2.1355252 -3.4097836 -9.997532 5.5015507 -0.0646858 4.0675273 -7.5848656 -4.0954413 -3.7994797 3.5884066 4.05264 -4.1994457 3.523325 2.4187412 7.082203 -1.2703472 -2.1450331 -0.9790201 -0.4353604 4.532838 -2.0392077 0.3649067 4.4370995 1.5169885 -1.854608 -1.4199674 6.7691674 -0.18897396 -7.1989946 -1.890744 3.1828384 -0.13187662 -2.7698193 1.2094101 -0.63356155 3.1442165 -4.086603 -0.3290236 -1.2283971 -0.36458966 7.1791134 -5.151279 -0.58120173 4.848888 5.1876354 5.3930783 3.9912186 1.6571467 -6.7304707 -1.5998904 3.2993567 -9.7761 11.240823 7.2426667 -6.8626804 3.474124 2.9676874 3.6083 -8.959629 9.438815 11.696864 0.94551784 0.7930724 -1.2864388 13.1226225 5.9904404 -4.002294 -0.6288545 0.78616905 3.8559825 14.006365 -8.485569 -4.5132737 9.738991 -7.0170274 0.7212191 3.8834043 1.1075412 -8.110087 4.200098 1.5786306 2.8575726 10.690945 6.074067 10.856951 -3.4943392 -10.679063 0.13660774 -4.9179482 -2.9432867 2.6292133 -3.5043824 16.02289 5.953736 -6.325854 -0.044378296 2.559215 7.278538 5.166072 -0.22782691 -2.2229114 -1.4940574 11.576739 9.314291 -4.483941 -5.432431 -3.086276 -0.49572575 -6.70778 1.1888124 3.02912 0.12673882 -0.1844669 -3.2993658 3.7045527 1.5979935 5.9850917 4.304152 2.8545024 0.3370747 0.03699992 3.0964527 2.553158 1.8563648 1.9119657 0.08832294 -2.064677 -0.32427773 3.4504075 7.4888096 2.0862944 -0.8592576 1.0087767 0.33567706 1.6058681 3.8088956 2.1687393 -2.2885287 -3.9618115 -0.79907084 -1.5266948 5.3906064 -3.2262683 0.46409908 4.705486 -1.81517 -1.6524683 0.9253541 -2.870587 5.8375893 -5.795204 -3.3214755 -6.510034 3.0899246 -1.0969492 5.235375 0.3772567 3.532331 -1.9011027 -0.37979794 0.3751598 0.83913815 4.9650993 -0.4261708 -7.3131824 -3.4146225 -1.418678 0.68113816 0.3831243 -2.118345 4.3931885 -0.28664994 -0.7697909 -3.955607 -3.3397994 -1.1830413 3.7062535 2.5212677 -2.9966655 3.9442763 1.710982 4.016266 1.5280012 -7.530756 -1.622593 3.154201 -2.730205 -4.240542 0.77822 -0.9325855 1.9707865 -0.9473936 5.1320972 3.3385274 6.1647034 -3.1325161 -0.117032886 -0.74445266 1.1898583 1.609067 9.150631 6.559052 -0.83317435 -3.520791 2.8827157 2.4560916 -2.2882552 -1.1379004 1.5429077 1.8158143 7.0860996 -4.8077674 -2.4826767 -0.61645013 6.203455 1.2594717 6.654684 -5.03506 9.962381 -4.526875 0.3281129 -10.9494295 -2.595235 -1.3017473 5.223364 2.9694	O-(N-acetyl-alpha-D-galactosaminyl)-L-threonine is a L-threonine derivative that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine. It is a non-proteinogenic L-alpha-amino acid and a L-threonine derivative.
111080	3.228521 7.7363396 -3.263847 -3.4521637 -7.6377487 -10.6976795 -6.4218116 -1.8394856 4.0527406 10.515593 10.526424 -7.980872 -1.9996213 11.28246 3.4795914 -0.0050680526 12.926099 -3.7696738 -16.844494 7.270461 -7.191106 -15.77347 -7.666501 0.83429414 -8.974262 -0.7850666 -0.3888143 16.028376 0.12177171 -10.779728 -0.4362186 -2.005818 -2.469442 9.173034 10.563497 2.5052228 -1.6490972 8.415876 -4.914862 0.5071154 -5.2052083 7.216175 10.695162 -9.186495 -3.4547648 -4.864402 2.1159115 -2.353508 -2.8297632 6.598927 11.310149 -5.114923 7.5567904 0.91472244 5.1020384 8.1670475 -0.33075875 3.5997431 -3.7735584 -1.9978423 8.899064 -7.0386167 -3.2781968 12.408838 -6.580687 -0.829352 7.2598886 7.1353765 2.559423 -1.1065326 -5.9107037 4.8322363 -12.428007 1.2944939 2.867952 -6.397765 -5.4320683 9.208478 5.777119 8.707393 -3.7880125 -2.7777753 -2.8405175 9.92096 3.4605627 -10.072769 6.1351066 -1.6087512 16.092518 -4.2482224 1.5020719 -2.0532787 -2.695255 3.3308825 -4.3783984 8.806165 4.7631783 1.8825663 -5.6598387 -3.8547025 2.1914039 -10.520245 -8.644776 -2.0519698 4.782313 3.6170247 -6.880285 -10.8600445 -6.7274966 11.92092 -11.507162 0.015861645 1.5602354 -0.7465917 8.595427 -3.6176467 -0.6410832 0.43005604 4.607436 6.6466293 3.7938244 1.099422 -5.9786954 -2.800906 8.669902 -14.413663 13.928546 9.139767 -3.3252356 11.840565 7.303356 2.7512734 -14.159213 5.8836017 12.727782 5.8345647 4.490641 4.037891 12.142126 9.467611 -6.705682 0.49935228 -3.1503782 4.3492136 6.424959 -12.389919 -8.485045 4.7702656 -4.9073143 -1.2713579 -2.4656475 -4.4650803 -10.368856 3.3731885 3.8077583 -2.1496882 8.708819 6.4521275 7.5222726 -4.979008 -7.147297 2.561432 -6.8305655 -5.449552 -9.939093 -3.60697 15.375 4.6059403 -15.0687 -2.5765073 2.659373 9.474653 3.4217296 4.487694 -0.88700384 -8.112336 6.3266945 11.33248 -5.2724333 0.02505283 -0.36882 6.6173882 -12.023565 -0.8815036 5.3719316 1.4369841 -12.000107 8.433455 2.7972796 4.5298467 11.002246 8.589795 5.9958954 -7.6866803 5.229727 -2.4954674 13.068827 2.0237494 0.08801333 4.4179764 -0.89787894 -1.7935473 3.626352 9.768484 3.5015676 5.343479 6.016918 -0.12588264 5.5147223 8.361788 -1.35991 0.9341133 -3.864403 -7.531323 4.937295 3.3661778 -4.1410213 -0.3999378 0.8172023 2.9250112 3.6997628 -6.3214803 -5.6372514 0.30456275 -4.9064403 -6.0672455 -0.82740974 4.0391707 1.4109648 5.297072 5.464061 8.213591 2.0089397 -7.0041437 1.943098 5.7213926 3.784841 -1.2568496 -4.6974015 -11.970351 -4.7420087 3.832888 -5.133657 4.88849 -6.111192 -6.453356 1.10241 5.569763 -5.1678023 -7.9887733 3.854248 2.3532836 -4.092812 1.7363216 -1.363498 6.2809806 4.067328 -0.855408 4.262466 2.4166076 -5.9197125 -0.29477218 -5.099695 1.449859 -4.1323514 -4.704053 0.36267212 -2.736176 2.7887008 -5.695602 1.3458666 -1.9670402 -3.4312944 9.714937 12.757581 -2.114518 -2.0856588 0.79939437 -1.1619424 -5.6227765 -12.432903 -3.222492 -1.6442342 6.173851 3.053888 -5.1707387 -9.349477 -0.15806511 8.277769 4.54934 6.067731 -1.4717937 16.586454 -0.8301579 -3.899177 -14.356926 3.775823 -1.1869872 2.9721215 8.141537	Betamethasone acibutate is a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, an acetate ester, a fluorinated steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a betamethasone.
5460993	7.0317583 6.617614 2.2199042 -6.8500037 -1.6691737 -5.2369585 -5.851044 3.7303889 -9.087408 6.8121276 10.793988 -5.353109 5.2857146 1.4920403 1.1416823 -7.0060863 4.623405 5.283809 -11.445153 2.5680337 -2.716286 -4.5090275 -1.482285 -8.076821 -5.156664 3.5699306 5.3345346 9.425037 -4.2270727 -6.8611135 -1.221758 -3.9065435 -3.099693 4.391316 11.849902 5.9386377 -0.17370981 5.922524 1.7344211 4.7387495 0.79831487 -5.7703485 0.16167197 -0.13979474 -5.369402 4.9972987 -1.3856748 0.8393177 -2.367202 -0.23020121 6.786778 5.0730696 3.7615259 5.0487065 -0.15403037 -4.17487 -2.4807746 -0.4785241 2.186074 -3.7462175 0.9535165 -5.044577 -2.3901174 7.538011 3.701914 1.0386444 2.2547138 -0.6767663 5.42989 -7.874382 5.87861 -2.2321107 -5.2638135 0.36014256 -2.4404178 0.7006564 -3.9624805 5.7419915 2.0222673 3.8563743 -3.115073 0.7047007 0.12301551 9.108036 1.3054702 -0.16950816 -3.7074127 -0.83173275 7.9506674 -3.9421277 3.6972187 4.817218 6.2379355 -1.3162068 -2.382981 0.72481227 -0.83375186 0.30110988 0.2722172 3.6157634 4.1513977 0.40447247 -4.8310733 -0.8582542 -6.3094735 6.290345 -0.75257164 0.44575274 3.9981742 4.36146 -3.3767593 1.4674165 -9.044776 -4.6001134 -0.6809292 0.15845856 -4.8771086 5.885058 4.890127 8.261643 11.606794 -1.8997204 3.638954 1.383593 6.1998453 -14.759131 7.2866898 8.584588 -1.2852206 6.4838343 7.9339724 -5.3478813 -4.123128 3.2774448 6.2856464 -4.433557 3.0359733 0.21635962 10.997054 3.2954543 -2.4969082 0.740754 2.8654025 4.1079845 7.615495 -12.643929 -4.2179394 7.355068 -5.552255 -2.5969987 -1.896064 -1.4001498 -7.25343 2.6493258 0.81679565 -2.1464767 -0.4132607 7.2412906 11.704833 -0.5453945 -9.877747 6.7767844 -0.46539834 -4.608424 8.638083 -0.3388812 1.9811076 10.869953 -2.8840377 4.3543 -0.13186678 8.569353 -1.4478471 4.087392 -2.5881834 2.79602 10.410728 2.4599226 -4.762053 -4.732934 4.000663 2.085536 -6.0163484 -1.3780105 4.1817727 2.7093155 -5.4892488 -0.14080761 0.95705104 5.5312 2.8572984 10.79464 0.97009116 -2.496622 2.8664668 4.883259 6.2766924 2.7094774 5.93283 2.5194936 0.622738 1.9500893 1.0376488 0.29109016 0.55477715 -5.3241787 2.0175562 -4.358294 3.549749 -2.123519 -2.691016 2.8001108 6.7915087 -6.50183 4.9364977 -4.7191253 -0.4346129 -5.9512415 5.2394934 -2.197093 -1.9368631 8.288159 -5.484294 2.7444396 -12.342136 3.4933798 -5.1961923 -1.1952866 -3.3224099 4.4039993 2.5083742 2.4812698 0.10672387 -3.4529092 2.2802093 -1.5014322 4.6573935 -4.494324 -3.9265745 -6.894096 -3.4668982 -2.0792224 0.8384645 -4.167922 -0.6952756 6.073547 -1.4408655 1.2771716 -3.416749 7.74425 6.1832337 1.4640023 0.23091145 0.8284574 1.8680432 -4.540526 7.8552976 -1.3696826 -7.782469 -6.4262805 3.9944842 -6.2957687 -2.7885427 -3.4147673 1.1507287 3.0768974 6.726925 -2.9530456 7.364853 -1.1795352 -4.9708843 -3.0190716 2.6158202 2.8768759 -1.8012928 9.247787 0.045146603 2.954108 4.9649434 -4.2971063 -7.5787926 5.397112 -4.8349805 0.8095825 6.263447 5.2439437 2.0794778 -1.2050166 6.2174606 6.806586 6.9174833 3.4030666 2.015158 0.44127175 1.4237227 -1.0591937 0.9523133 2.9803126 4.331909 3.104907	Cis-parinarate is a straight-chain, unsaturated, long-chain fatty acid anion that is the conjugate base of cis-parinaric acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,11E,13E,15Z)-octadecatetraenoic acid.
11381	-1.8584828 3.5028532 -0.96840984 -2.3883784 1.5777667 -5.8573637 -5.246151 2.1878765 -4.3491907 1.705596 3.1580367 -3.2829657 0.7137523 5.196885 3.9232388 -1.3292074 1.3798648 0.3871494 -5.0076447 3.076696 -2.819438 -0.62388504 0.6716242 -4.1692 1.7616346 -0.9886271 -1.4805973 3.5295897 -1.5342041 -2.3245916 -2.022651 -0.49716252 1.7972298 1.0067794 -1.2993515 3.0822103 1.8241962 0.5188038 -0.085619286 -0.44073534 -2.3066888 2.3685172 2.477959 -2.486333 -1.4326842 -1.9486407 5.904184 -2.4518282 -0.40264145 2.5508099 5.024568 0.48057902 1.6095195 1.1941181 -3.117301 -0.2658846 -3.0722122 -4.0059304 -3.8584063 0.23202442 -1.1747355 -0.14052662 -0.6002689 0.51699924 0.34276402 2.1022253 -2.0358024 -0.5085377 -2.115735 2.8483374 0.6806264 2.538095 -0.6485123 1.1774898 -1.2685581 -1.476216 -2.71543 5.2074757 3.0196986 4.2328835 2.7628825 -1.8937573 1.374368 -0.6700797 -2.129384 -1.1811793 1.793077 -3.197034 5.644103 -1.3454418 -0.6914913 -7.0009828 -0.34678906 0.16627625 1.2181491 0.41104773 -1.1201973 0.15450773 -5.732002 0.2234565 -2.6143959 -2.7311676 -3.0837615 -2.0332541 3.3285625 0.9493216 -0.37636387 -3.7624156 1.7075706 -0.23155376 -1.9735733 -3.7579198 -2.673225 -2.037542 4.6941285 -3.4557452 3.0406463 0.30754122 0.3112482 3.9909356 0.41499332 -0.47693986 -3.1550126 -0.55248123 6.488683 -4.0297008 1.1853162 4.158511 0.1323066 -0.9416448 3.2734408 0.87986594 -4.3956532 -0.3586822 3.9990811 3.1202087 -2.812761 -4.5061607 -0.5214442 2.7705183 -1.1662297 0.39927202 -0.51935613 2.9034512 8.010987 -4.2873507 -0.41921383 -0.5573152 -4.1616936 1.7184128 8.336147 -5.2197943 -9.12132 1.8296037 -2.29044 0.92746335 1.3199968 -0.7247505 0.17192724 -6.7035027 -0.1758107 -0.81600267 -1.952217 -1.7854384 4.551421 -0.9545169 7.2353787 1.9161879 -1.0357863 -3.0353918 -0.7346665 -1.0905579 4.815978 -0.87931967 3.1326413 -3.181335 2.823602 -0.96992815 -4.703282 0.09445533 5.904416 -0.02510069 -4.7908506 -1.3546747 2.8785925 0.712843 -5.483556 1.9268893 -2.3688786 0.56932473 5.14021 -2.5859694 -0.39928013 -1.8854262 -5.185928 -1.9106499 3.0737128 0.15438259 -1.3455609 -0.9659707 1.6114118 -7.6031556 1.0585842 1.0800593 0.48935562 0.4405005 0.11306074 -1.382124 5.06118 2.279255 -0.63295895 6.07878 0.77710193 1.1907731 3.6879516 0.6502224 -2.2066483 2.319624 -0.49160588 -3.6290352 1.6378556 -6.6396685 -4.1647835 -3.2130952 -5.145871 0.9411821 5.2964144 -1.8171315 0.49372905 -2.90357 1.4044303 6.856162 2.65932 -1.2015421 -2.9601214 -0.6458436 -3.18134 0.07217218 0.95135975 -1.3123487 -0.610519 -3.5697286 -2.9800422 0.6232038 -0.98165154 -2.5929074 2.4247868 -1.2978626 -3.3657274 2.2245097 0.20683804 4.8488584 2.8176847 -0.9212398 -2.3347037 0.06413008 2.9416418 -2.6061475 0.033498533 -4.9139333 -1.5932593 -1.6207764 -5.470425 3.0482397 -5.7486897 -1.7738726 -2.0673335 0.59205496 -0.23081927 4.1843667 1.8593924 -1.4329698 0.5923383 6.6311255 7.189071 -2.83422 2.6918068 4.3117228 0.31431353 -0.594197 -4.4787154 -5.9977465 -3.2006543 5.486158 2.1630573 -1.9289125 4.164962 -0.7224831 3.6710203 0.2902377 0.50686365 1.6199834 3.8966377 -1.5242548 1.8365419 -2.494281 1.4170641 -0.49731457 -0.074402615 3.1309333	Biphenyl-3-ol is a member of the class of hydroxybiphenyls that is phenol in which the hydrogen at position 3 has been replaced by a phenyl group.
25245824	6.274975 3.851035 -2.7322202 -2.9492738 -3.8145802 -1.261727 -6.088412 1.7032808 -1.0366573 6.909366 2.1767707 -2.0410483 2.4500647 9.576284 1.4684377 -0.7672199 5.773463 -2.3914895 -1.9824364 5.569454 -5.4477835 -5.492903 -7.64406 -2.9963748 -4.2524204 1.3030504 1.5434922 9.666268 -0.96107334 -3.7314167 -0.7641169 -0.6910309 -0.27153865 3.854274 5.602785 0.16176426 1.2679261 3.2655692 -3.115791 2.8007684 -3.5101464 2.039896 9.796472 1.2286563 0.20426166 -2.9560723 3.5005703 -4.1477256 -2.1953042 1.9857064 6.1016417 -3.626197 3.52866 0.68528455 2.761157 3.409068 0.85010254 1.6667545 -0.6511352 1.2674528 3.5476627 -3.1579533 -3.0728884 4.4921265 -1.7222145 0.96998787 -0.6544068 1.7852645 1.5472398 -0.6815127 1.8391274 4.2929296 -2.88696 -4.4598894 0.8917226 -3.6208434 -2.8025875 3.5056655 4.5600004 3.3448246 -3.5526938 -2.5938458 1.922606 4.1352882 2.7339878 -4.2435293 1.4884915 -2.9512765 8.46405 -3.0852425 -0.5058824 1.0114899 -1.1610544 3.551176 -2.778075 3.0263004 -0.41243154 -1.2512202 -4.2596264 -0.309706 1.6235201 -7.9838333 -5.5988965 -1.3789736 2.2878568 -0.03387256 -4.3167453 -5.001596 -1.0231328 2.8137836 -2.3754172 0.35423675 -0.22652256 1.3813913 3.1988738 -3.10821 1.9300914 -1.2115445 4.4042673 3.6232436 1.9980427 -0.0794628 -0.5311275 -2.2925115 4.007924 -6.829468 5.3423777 1.5229354 -1.4854985 5.2179346 4.6559167 2.0575917 -9.009372 1.8704624 6.179809 2.6447973 2.0227358 2.1603994 5.7329044 5.21447 -2.3996782 -0.7818962 -1.7834876 4.6551056 1.3937539 -5.802642 -1.0324947 2.5152552 -4.071564 1.8356318 -3.4932885 -2.372866 -4.962402 1.3074274 3.053761 -2.6601665 3.6272454 3.760033 1.6508012 -2.4401653 -4.7154694 1.3280324 -4.0661955 -3.7928047 -3.9952593 -3.4984138 0.9836749 2.0356002 -2.0235252 -1.0494497 -1.9682016 0.52670616 1.458452 1.5659753 -0.026748942 -1.6225833 -0.92956585 5.2499733 1.5680277 1.1358185 4.1782284 3.6384068 -1.8919264 -0.9968798 3.280941 -2.8306446 -5.644807 1.5643536 -0.09186293 2.7276568 5.2120757 3.8824708 2.6144536 -2.2261968 -3.17657 0.21925652 2.6224792 -0.9558842 1.2547151 1.6665524 0.606917 -3.5918095 4.145632 5.0119 -0.5246318 1.5227857 2.9530401 -1.7501211 2.4889798 5.2943974 1.0072888 1.1670476 -2.0224547 -0.5821644 2.3835516 1.0315025 -1.3738704 -2.7452297 -0.0915519 -1.0969542 3.5269313 -0.31035006 -3.5394216 0.8249703 -3.075776 -3.651116 0.49328882 0.3230548 -1.4855429 0.36796892 -0.034269437 0.14829028 4.3554153 -4.692296 3.7448776 2.522269 1.7492129 -0.09095035 1.6308569 -3.7611206 -1.3319038 -2.1016245 -2.6863775 -0.64560366 -3.1953435 -2.1270468 1.4681096 3.399146 -1.7720942 -3.7417789 0.48907062 4.3087296 1.4319527 0.91392744 -0.34504598 3.263552 5.541915 -3.8853455 2.4535356 -1.8095759 -4.1292143 0.7850061 -4.7805777 -3.2714303 -7.64546 -2.1665003 0.79666054 -0.93954664 1.5266815 1.117336 -2.2510195 1.5488886 -0.30844966 5.8339067 0.9541394 -7.924261 1.1436086 0.5184211 -2.08154 -3.7370107 -8.057152 -1.0448141 -2.5333297 0.49971235 0.30137247 -6.6272492 -4.2343993 -0.061707392 1.7889338 2.0782187 1.9426879 0.0019098539 5.9254637 0.5397842 -2.5493543 -7.5764866 1.7838811 -0.83294994 -0.76851565 4.3753705	Germacra-1(10),4,11(13)-trien-12-oate is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of germacra-1(10),4,11(13)-trien-12-oic acid. It is a conjugate base of a germacra-1(10),4,11(13)-trien-12-oic acid.
57339258	1.3122236 5.3702784 3.0079389 -7.678968 0.82762367 -7.185938 -3.9098787 5.1170235 -5.8211694 3.1373305 6.8835387 -10.591786 -0.9498309 -1.7083852 -2.1635594 -2.7331061 -3.7518578 3.6413043 -10.632835 0.42976233 -8.11231 -5.1531916 -1.2341261 -12.625385 -2.194957 8.551176 1.184386 7.0513926 -4.736122 -6.41945 2.2763615 -6.505809 -2.1185899 5.924374 7.654166 5.9215813 -5.709972 12.603238 -3.450761 6.3785343 -3.63769 -10.206081 -1.4954563 -2.2394078 -8.720851 0.75578517 -2.3396125 4.7484217 -1.2690178 8.734657 7.601773 3.254589 5.620709 4.6375923 4.552197 -6.2688975 3.6387382 0.22714591 -0.46091986 -3.250127 -1.9554511 -11.3654375 3.659644 12.42333 4.863615 0.21964556 0.4645694 -1.3938038 0.84062487 -1.6734254 -0.5359886 -0.1755276 -4.0820103 5.016427 -3.2789133 0.8232776 -1.4125402 5.636317 0.8308043 2.3560975 -7.208063 -2.4284358 1.2176708 6.9060917 3.040688 -2.7908375 6.277877 3.9317749 12.233998 -3.267985 2.4978971 3.6231701 3.9315438 -1.6646692 1.5338964 1.7225958 0.049044855 1.3367187 2.9716065 6.6610684 6.0384336 5.033948 -5.531408 -2.3935452 -6.0877495 2.7561817 0.016139224 5.187902 2.55699 6.985294 -4.569251 2.5878863 -7.36682 -1.6901819 3.6706617 -2.432033 -2.845671 4.2674584 6.9992123 8.998077 10.600625 5.376962 -9.441044 -0.16917734 2.7412796 -11.969737 6.8415694 11.697886 -0.1927658 4.0502625 10.435802 -4.0494075 -4.600318 4.1666875 7.2470484 -3.0442483 3.3527236 1.9332479 14.283122 -1.9212805 -7.485408 0.6118815 1.9131236 6.1575875 11.6516485 -14.025665 -3.718749 10.007131 -6.774981 2.1128533 3.0027144 0.67932963 -8.773457 3.2776945 -3.2156134 3.625454 6.5925198 10.2026205 13.21943 -0.37848955 -8.411728 1.8107007 -5.3251753 -7.67445 6.961271 1.535466 7.4755707 6.2820044 -3.7306733 8.289799 3.0025845 10.101764 -0.8153959 -1.4257839 -3.5285783 -0.09650941 14.395124 7.013525 -11.905761 -14.7 -0.0044670254 1.0689181 -5.7991443 2.2762895 7.0000887 3.2347202 -0.74772966 0.27631068 6.894327 9.21946 2.8128672 12.793199 -3.6186404 -1.0714173 -0.63373697 2.767318 0.26210874 6.4359756 4.783553 1.1973842 -4.891847 0.759924 4.0132623 3.1447647 3.7440643 -6.9265227 -0.57008636 -0.15305497 0.5185737 0.6582895 -1.2770311 -1.5861973 3.7354784 -6.5262957 -1.5190699 0.70865345 -6.981464 -0.46906674 8.572005 -4.883735 -3.2615957 4.8565702 -2.717284 4.920976 -16.693174 1.1131171 -5.8686867 0.66450435 -7.463282 9.117087 -0.55824053 2.529912 -5.0798435 -2.8948958 3.043944 -2.3392882 9.638225 1.211778 -5.0124893 0.72001827 -0.9252603 -3.3902483 3.641106 -3.088884 6.118376 3.8851075 -0.16306639 -2.7734704 -4.9076567 7.5148287 6.3034725 0.1807469 -0.4868691 4.513779 1.9443004 -3.6644695 5.055755 -8.134572 -5.915255 -1.5368532 2.027876 -5.0302763 0.111183405 -4.036404 5.5144453 0.8907045 2.5051596 -5.7187815 9.323557 -3.4579017 -3.4213574 -4.0040236 -2.105097 0.9008688 4.3283157 11.02891 -3.6147265 -4.7679195 6.094996 -3.5658274 -4.1678114 -0.77014637 -2.7655463 -1.3519614 11.123039 2.8319294 -0.87917084 0.72015584 7.7303767 5.851365 7.768957 2.2526765 7.5641704 -3.8609343 1.9929206 -9.658661 2.8691015 -0.3040381 5.0208926 5.3236856	C20 phytosphingosine(1+) is a cationic sphingoid that is the conjugate acid of C20 phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C20 phytosphingosine.
52929541	6.106906 12.052413 4.178017 -13.153937 3.5535097 -11.643998 -5.428962 12.271061 -9.071964 7.8504806 13.194273 -14.789167 3.5353317 -5.40347 -3.262829 -8.05946 -0.3285491 12.611087 -19.974373 0.33108017 -10.338467 -6.660808 -0.5131193 -23.865105 -7.0206428 13.668891 0.26630223 17.725569 -12.117852 -10.858754 1.5985448 -8.903911 -2.504777 11.173581 15.786676 11.338086 -8.562485 27.224733 -3.7034302 12.290854 -5.4922905 -15.646001 -2.897706 -7.3341684 -21.136919 0.17378858 -3.726758 6.5757823 -2.4060028 11.67991 16.141811 7.5672607 11.936328 11.39926 10.99653 -14.942794 2.081771 -3.073387 -1.1120313 -7.4025755 -3.2192335 -21.471357 2.8267303 26.525223 10.87632 2.2401547 -0.78428364 -3.3357272 10.383742 -3.5812862 -0.3339129 -1.8062137 -11.683325 12.686035 -3.8940556 1.8532528 -4.998976 13.293675 3.5144987 4.091009 -12.455325 -3.5143847 0.43731815 13.248196 3.2208085 -0.23213574 8.682364 7.231285 24.732677 -13.668574 4.79704 11.614648 12.865359 -2.9072387 -0.32308254 -2.3895426 6.989383 -1.927875 12.781341 13.551896 12.264414 9.834007 -11.234596 -2.0555382 -18.92849 8.740408 4.3277006 0.95375454 7.93604 19.264357 -9.444129 9.0971155 -16.780535 -2.986366 3.0046966 0.13070294 -5.2013545 6.8615327 12.682844 17.487944 23.936323 6.6050863 -14.6403 -1.1613625 9.338827 -30.561636 16.403809 23.193283 2.4534962 15.404791 22.76956 -12.807431 -9.257583 10.338221 17.147705 -5.1817107 10.554369 6.3280454 27.210571 2.0294232 -12.703771 2.0062473 -0.27837965 9.466468 23.186382 -31.353462 -9.601193 23.527277 -18.15379 3.428984 7.7733297 0.6046712 -15.910938 4.8263817 -10.484508 8.733992 13.273389 22.697502 31.375511 -3.4004126 -21.576204 4.9544797 -13.401847 -14.399162 15.128562 0.7875659 14.295848 18.631338 -11.664217 14.15391 10.405907 18.075066 -1.8889766 2.0329072 -5.5849004 -1.9429857 28.815113 9.800317 -21.942764 -23.336811 2.0514317 2.7394154 -9.738907 2.693262 14.98163 9.365529 -2.9577303 0.984936 10.269581 16.08582 4.5319595 26.96447 -3.2508566 -2.305348 -0.96190375 3.452001 4.801398 13.302825 7.8854465 3.4013853 -15.636586 -2.2923954 8.835406 7.8541603 4.9801245 -13.139068 1.9206885 0.9019208 1.5379851 4.0406523 -8.871178 -1.471593 10.148609 -18.344849 0.5584497 -1.8874815 -12.696496 -3.011006 20.953047 -6.4157147 -8.581503 11.989074 -11.439417 10.958556 -35.783737 3.789468 -11.144635 1.4773107 -13.072253 13.139341 2.483391 5.7764635 -11.2669325 -10.00666 1.4720788 1.4453456 24.724503 -1.0966482 -10.074332 0.07549904 -1.9607651 -4.8151364 6.534464 -5.72859 7.212484 6.179304 3.4282925 -5.02711 -6.3883605 15.682735 12.34176 -2.4017236 -2.85305 2.2698882 3.826934 -5.128271 11.998918 -16.84951 -13.31997 -7.5343647 3.6367178 -11.702156 -0.84342265 -8.888166 12.861643 -1.4365845 1.9331975 -12.868769 14.487328 -8.023985 -10.420521 -6.318234 4.562687 2.62354 3.426518 25.26742 -8.950495 -11.959714 14.557677 -7.7837434 -8.502927 -2.4509544 -8.25386 -4.69628 16.962057 7.5335464 4.744594 -5.26824 12.655473 10.320248 16.57287 3.3002725 12.474523 -1.4361862 8.519937 -13.402194 9.350073 0.121162474 8.610134 11.44864	1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as icosanoyl (arachidoyl) and oleoyl respectively. It derives from an icosanoic acid and an oleic acid. It is a conjugate acid of a 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
56927898	1.0878533 5.1861267 2.870161 -6.99816 0.53464866 -6.8447 -3.7595215 4.503189 -5.322171 2.8874106 6.5009074 -9.808469 -1.0291978 -1.2946904 -1.9524813 -2.381928 -3.4272113 2.9850094 -9.944891 0.6351396 -7.642595 -4.920224 -1.2829185 -11.287479 -2.0357342 7.6414046 1.1817362 6.3225355 -4.1851234 -6.1055775 2.1253939 -6.091258 -2.1026018 5.4740005 7.1128836 5.4031916 -5.0816064 11.161807 -3.1601818 5.6851406 -3.4189773 -9.173934 -1.4374815 -2.1300025 -7.8103976 0.85233444 -1.9810466 4.4347844 -1.2046071 8.143707 6.9803977 2.8756638 5.0863957 4.134876 4.107569 -5.4354463 3.5166585 0.37396747 -0.6338818 -3.010925 -1.7113534 -10.326188 3.6730745 11.256872 4.098051 0.22171631 0.7016317 -1.2942929 0.5962717 -1.4277568 -0.4360661 0.1798425 -3.8139186 4.3188515 -3.1180189 0.7749109 -1.4880269 5.126278 0.75500566 2.2949643 -6.5148 -2.2680254 1.1298712 6.2815065 2.8445754 -2.8106444 5.9114523 3.6684449 11.127206 -2.691984 2.1996052 2.8858397 3.3216066 -1.4641556 1.417614 1.9552356 -0.03183993 1.3840231 2.4194462 5.733525 5.499945 4.4787326 -5.1007233 -2.4063005 -5.1867676 2.1656783 -0.24912845 4.943691 2.0904505 6.1107354 -4.1748466 1.7817011 -6.683808 -1.5772299 3.5142238 -2.2799613 -2.7500613 3.9660916 6.4167166 8.025344 9.464901 4.919623 -8.657539 -0.1387404 2.4081438 -10.593169 6.3223643 10.768897 -0.4037026 3.5530236 9.334944 -3.2133868 -4.3817143 3.8600001 6.7056904 -2.732589 2.773791 1.6184875 13.153415 -1.6705533 -6.76353 0.43199632 1.8111987 5.7268395 10.643165 -12.654882 -3.1571589 8.9286785 -6.003041 2.0224454 2.6086414 0.72324264 -8.323358 3.0073597 -2.5612051 3.1744175 6.077038 9.212653 11.882812 -0.4535212 -7.6344824 1.6099026 -4.747067 -6.976959 6.204205 1.2620053 7.0666027 5.326289 -3.4273405 7.559143 2.6409044 9.36612 -0.6013078 -1.4460914 -3.2968554 0.0072311014 13.168043 6.6660337 -10.583453 -13.404927 -0.10418913 0.905653 -5.4336247 2.2000346 6.3269644 2.7373137 -0.5829644 0.25284085 6.317996 8.26642 2.6281977 11.631135 -3.1910987 -1.0378888 -0.51245904 2.6041276 0.3358076 5.715916 4.1903524 1.0222895 -4.1421056 0.8649736 3.687017 2.8930862 3.5406609 -5.9681315 -0.6519712 -0.18177934 0.58248574 0.7052529 -0.8228551 -1.4761223 3.1507347 -5.560924 -1.5025122 0.8956051 -6.2152677 -0.3743339 7.738353 -4.4745154 -2.9156823 4.335277 -2.2482994 4.562029 -14.920078 0.8959209 -5.3972893 0.73128086 -6.7937474 8.243861 -0.43278956 2.3668137 -4.4791484 -2.5429933 3.068223 -2.3730016 8.555497 1.0932375 -4.6836424 0.46220678 -0.79001343 -2.9303968 3.3058584 -2.8323662 5.8425446 3.4134037 -0.4863993 -2.4504209 -4.5357065 6.7400255 5.8016768 0.38166136 -0.36132887 4.2808404 1.8533821 -3.3930352 4.5710263 -7.308819 -5.168718 -1.0961742 1.9766369 -4.497916 0.093987525 -3.6114092 4.975782 1.0011216 2.4977334 -4.9247 8.6206 -3.1914768 -2.7843125 -3.5891235 -2.1808054 0.675431 4.424943 9.914301 -3.1360092 -4.286279 5.3335786 -3.052507 -3.667339 -0.54215884 -2.4134429 -0.98374534 10.353792 2.4087267 -1.0373936 0.6654553 7.156674 5.2498465 7.05278 1.9971995 7.139447 -4.0085363 1.6269522 -9.043595 2.1517267 -0.19665755 4.586473 4.8205976	Phytosphingosine(1+) is a cationic sphingoid that is the conjugate acid of phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a phytosphingosine.
45266503	1.774223 7.35179 -1.2701522 -3.3323112 0.23359963 -9.24691 -10.644098 2.053756 -5.2004733 5.027857 7.8104143 -4.343499 -1.4323422 8.237744 3.6818087 -1.1163337 2.6057317 -0.35151488 -9.127236 8.25872 -8.502562 -0.37464905 -3.4403431 -5.7459493 -2.5062504 -2.6354597 -1.7926847 10.435916 -3.567056 -4.6404314 -1.6221923 -1.4772142 -0.76028335 3.7148132 3.8789356 1.4717761 1.1833231 4.9957986 -3.8783977 -2.3559182 -6.4592576 2.669931 7.061863 0.9053045 -3.3062057 -4.536745 8.914497 -4.754878 -2.9667475 4.944151 8.605823 -1.9818975 5.557903 -1.1304902 -2.3812072 0.2973591 -3.6116893 -0.7658434 -7.421116 0.384521 1.1626209 -0.8618187 -1.2231696 7.1413674 -2.4969583 3.0334654 -2.4882839 -0.8830792 0.7331894 0.6074091 -3.2233763 5.0207276 -3.1419823 1.3513942 -1.8862607 -3.4095106 -6.480182 10.741563 5.864416 9.87197 1.1142011 -2.2166815 0.97623885 3.5577939 -3.7184403 -6.939325 3.7145503 -3.6280608 13.411997 -1.1054457 0.7384956 -7.6669574 -4.3535666 3.834769 -2.430162 3.6180997 -0.5634044 -1.944224 -6.710476 -0.66002005 -3.166008 -4.1274495 -8.180595 -1.8078524 5.208851 3.0141501 -4.2119164 -8.468942 -1.8946311 4.3212957 -7.182431 -5.2138395 0.0039299577 -1.8107827 8.745707 -5.1787753 3.6833403 3.00418 1.3326377 6.5717783 2.4874887 0.25246716 -7.4822555 -3.1671672 10.736273 -11.120669 9.175621 4.1099563 0.7211039 1.7630898 6.9797077 0.18444476 -8.9097 5.387148 4.722215 2.2659955 1.8703316 -5.2974844 -0.8868866 4.80106 -6.2938304 1.5493324 0.9740032 1.9134884 12.343512 -3.263321 -2.5609932 5.5450745 -5.781551 2.5118282 8.715132 -6.672555 -9.182045 -0.6521156 1.3512986 -0.3147333 3.90636 -0.42944384 2.8563397 -6.179316 -3.9973536 -1.6777405 -8.24714 -1.6574478 -1.167676 -3.7838948 13.041906 4.414834 -4.9285536 -3.9194605 0.45968133 -1.1574273 5.95365 0.7911858 2.1865466 -3.770408 5.388078 4.457981 -7.156182 -1.4034148 5.3278923 6.4404125 -5.2405233 -0.74942476 4.1563573 1.9185965 -5.6014132 1.8746209 -0.36805573 1.2806666 9.364135 2.4709241 1.1394117 -3.223375 -5.2180424 -3.2255745 5.9593415 1.9188023 -0.47824872 2.6546617 2.436567 -9.899544 6.488418 6.8979983 6.3345504 4.2414446 0.84920406 -0.33436957 4.948149 8.458691 -1.763688 3.1966317 -3.2213533 1.4744965 3.393611 2.8432145 -1.5867928 -0.4008091 -3.7433767 -3.8786774 3.2567089 -9.856854 -5.7621813 -3.8971994 -6.8737783 -4.366961 3.4187515 -1.400238 1.453928 1.9313453 3.034125 8.881411 5.088721 0.77939236 -0.28206873 1.9388456 -0.72515786 2.2431436 -1.8427455 -2.218706 -0.9570301 -6.742525 -3.176466 0.58884966 -4.1776896 -1.8745642 3.851079 0.5741706 -7.1453514 -0.7317001 0.30524647 7.5998387 5.834284 -2.4510798 -4.3644156 2.8192513 4.5487523 -7.439276 1.5154434 -2.9101586 -3.0731285 0.28204876 -4.576086 0.9601411 -6.396735 -5.035508 -4.3119802 0.60200477 3.669703 6.7372212 1.5367678 -5.456099 -0.18278515 9.657312 15.3098345 -5.866984 2.6495948 0.36692363 -1.0173641 -4.4993386 -9.6389885 -11.379936 -7.5657263 8.12784 5.912567 -7.2266946 3.4399998 -3.0294936 7.5732875 0.13817903 3.8280182 -0.6622735 11.57286 -4.444287 1.0289462 -8.764212 -1.1400278 0.10952696 2.0543811 5.156816	Benzatropine mesylate is the methanesulfonate salt of benzatropine. An acetylcholine receptor antagonist, it is used in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. It has a role as an antiparkinson drug, a parasympatholytic and an anticoronaviral agent. It contains a benzatropine.
5283869	6.276415 6.0638204 -1.5137055 -3.5712073 -4.369954 -9.107943 -3.9692574 1.361268 2.8286746 9.053643 4.790331 -8.09891 -2.9228263 9.619982 1.466887 1.7353275 10.906083 -3.911798 -12.757414 6.8150163 -7.5850077 -10.841213 -8.160899 -3.3054044 -9.996624 4.0742908 3.534894 15.417583 -0.86836153 -7.70214 0.6743328 2.021824 -1.0223505 8.870935 12.973569 -0.0018350929 -2.915399 6.3076897 -5.829342 1.1648 -8.197214 1.075399 9.417461 -0.48232692 -4.7699456 -2.0562167 2.6064117 0.86895037 -1.545002 8.432167 5.545822 -4.6103396 7.4997416 -1.4792477 5.254187 5.198626 -0.28352717 7.1859565 -1.5813901 -1.6320817 7.374677 -8.78229 -1.3769531 12.828179 -5.5009246 -3.6155324 3.4853652 6.3055806 2.2888215 -6.5720153 -4.700843 5.1808276 -8.828966 1.5509603 3.5985405 -6.511266 -6.112567 8.565546 3.6309946 4.081225 -4.3808746 -3.0697498 -1.9896281 9.012218 2.5138433 -8.508123 6.4697566 -3.196207 12.544177 -5.034218 4.6071777 -0.9429222 -2.3064866 2.307188 -3.28035 4.838824 0.7007139 1.0735208 -4.0624166 -3.955092 2.8137813 -7.0018196 -10.577339 -0.3250345 7.6358066 5.342517 -9.503217 -5.621198 -5.990795 9.366266 -10.124118 2.476433 6.6355643 -1.0409826 7.857879 -8.034723 -0.6027252 2.07697 7.356133 8.456932 5.0591197 3.061742 -6.645284 -2.314667 6.694751 -12.722377 11.651254 5.9202313 -7.97928 8.023642 4.345911 2.970577 -10.839935 4.120859 10.59471 1.2184442 6.595474 3.42808 10.966528 8.519557 -7.4720182 1.6304371 1.8307992 4.765235 4.653311 -4.9365363 -8.8180685 7.9645057 -7.265976 1.4267888 -0.7884187 -1.5517559 -9.117083 1.9067899 4.1854486 -2.0593057 10.150575 6.6236687 9.832505 -3.8815525 -11.905597 0.89927936 -7.615607 -4.5198784 -11.741117 -3.0919392 13.35279 4.536495 -8.594108 -3.1830332 -0.27745524 5.6069493 2.4059644 2.7862923 -3.4414594 -2.988459 4.203167 12.220559 -3.4573932 1.2301658 -2.849029 5.0755677 -8.166703 1.6601117 5.530956 0.79285496 -0.60529053 -3.5210009 4.0526376 4.800537 8.89386 8.520502 4.615269 -6.7026634 2.528392 4.941098 6.7941103 2.4299273 3.6318014 4.783277 3.7772553 2.463512 6.766858 8.498032 5.2259474 3.6687403 3.47646 -0.7964403 2.9667742 7.047649 2.1908607 -1.1909931 -7.6810026 -6.548096 1.0523076 3.9574518 0.5615747 -3.7870414 0.5777681 -2.1725688 2.8271391 -6.6735916 -4.169986 3.378042 -1.7302988 -8.543888 -7.411686 2.6857579 -0.5497517 6.5119276 2.5264726 -1.055476 2.303554 1.3021927 1.0331467 3.6624167 7.421071 0.9449178 -2.4395108 -8.688021 -6.9879007 -1.1263239 -4.365504 3.112575 -3.027512 -0.8393095 -1.9136142 3.4715374 -3.0632284 -6.6683273 5.415623 1.1167549 -5.0969963 4.062855 1.5751548 8.496627 6.210165 -6.008616 -2.0485024 4.0031557 -6.076604 -0.05577536 -3.4830956 1.1760722 -3.5466316 -3.0826051 3.177549 -3.5094485 6.478712 -1.9206114 -2.5216994 -1.7479193 -1.9523437 4.519206 10.672145 2.2358792 -1.4184408 -4.1513643 -2.0904293 -5.9008904 -7.0550036 -3.4764714 3.231692 -0.38472492 1.7946935 -9.865592 -12.022106 -3.4590185 11.003839 3.6204994 3.006925 -4.1170115 15.738909 -0.4133412 -4.7013936 -14.430019 2.1783419 -2.7334125 4.6345496 5.655865	3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid is a trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3alpha,7alpha,12beta stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a 3alpha,7alpha,12beta-trihydroxy-5beta-cholanate.
16760588	-0.90429497 5.0584416 -1.6237806 -4.132606 2.8700383 -4.5194683 -6.786172 4.200206 -4.561755 3.2548664 4.337568 -5.6475096 1.9856217 5.0461307 3.6363008 -3.0500667 2.0816083 0.35685223 -7.6137953 2.3991528 -4.330763 -2.6652968 -0.92353487 -6.6927032 0.66289604 1.1938394 0.117397904 5.8765087 -2.8384154 -4.9795227 -1.0822427 -1.4395319 1.9265503 3.130964 -0.20695722 5.4611573 1.1374974 3.9049203 -0.14727345 0.83548325 -3.341622 0.5050329 2.6918478 -3.4675162 -3.5311313 -1.8065672 6.4214344 -2.8626626 -0.7882329 4.030261 5.310034 0.48255324 2.9523323 2.378217 -2.203044 -2.3627832 -0.9412875 -4.249878 -3.8422582 -0.86911476 0.039532594 -0.7245268 0.18449965 1.4773455 -0.3534786 1.8274403 -1.2569158 1.1557722 -2.1244175 1.9504962 0.8424798 1.3663838 -2.87782 0.97584146 -1.657183 -0.25151888 -2.177764 4.501789 5.146305 6.099065 1.2708306 -2.669855 1.2343727 1.1411023 -1.5908711 -0.95885175 1.4516304 -2.093204 6.307914 -2.1788495 -1.6945162 -3.66034 0.5183184 0.43742016 1.3335855 0.5068931 0.22487135 -0.13168436 -5.5466638 1.4267626 -2.1217434 -2.2340345 -4.035356 -1.0117623 1.690376 1.148581 1.9162955 -4.179924 2.7007737 1.3788764 -3.615883 -2.7944815 -4.7845616 -2.2982004 5.663004 -3.5143862 4.2527924 1.6085882 0.20508388 6.2183757 2.3485382 -1.0823433 -4.8956695 -1.0492702 6.719341 -6.468245 4.3562503 4.302272 0.5098137 1.6968054 6.5946875 0.002683632 -5.380868 2.051804 4.6658454 1.8376416 -3.1177695 -3.6265235 2.7008297 4.2783732 -2.1263633 -1.1041592 -0.56992346 2.9180007 8.191212 -6.7327743 -1.7587224 2.5671175 -7.067577 1.9191353 8.623934 -4.9496984 -9.363479 1.7185946 -2.8346088 -0.07081852 3.2458463 1.0272729 2.1594706 -6.7496405 -1.7911634 -1.5592723 -4.3902516 -3.5381372 6.7084503 -1.7898483 7.3055534 4.3929863 -2.1403482 -2.4256546 -0.6827726 -1.5254993 5.478975 -0.32191002 3.0770235 -3.2744665 4.8560786 0.49491897 -6.2656727 -2.2404945 7.3885775 -0.54192173 -3.5002918 -1.6934654 4.405438 2.1015625 -4.894424 2.206075 -0.5209513 1.4564855 6.3805833 -0.98300725 -1.93465 -1.9578627 -4.800834 -1.5396236 0.60531324 0.4927734 0.7730537 -1.4408221 -0.81766415 -8.468292 1.3781223 2.4521933 -0.68249685 0.11762543 1.2064855 -2.1530964 5.915928 2.6956902 -2.072315 7.4783125 2.3472924 1.2030191 3.0826526 0.8747111 -3.0281558 3.7254927 -0.04941023 -3.7747443 1.8086836 -7.238698 -7.1042757 -1.2515806 -7.774676 1.0416055 5.873538 -2.9862187 0.8748826 -3.060346 0.726629 8.564755 0.71564186 -3.030816 -1.5938959 1.050548 0.10581304 0.046811704 3.0711925 0.15909864 0.5890585 -3.726163 -2.075088 0.33225733 -0.8100833 -2.5767875 3.8200579 -0.98655844 -3.433776 3.377942 1.9644186 4.8600154 4.244142 -0.8640538 -4.0331736 -0.08300767 4.013482 -4.2665 -0.32672516 -6.716779 0.08314337 -2.840259 -4.9290433 3.1500893 -4.135214 -0.3558786 -0.6701597 1.5077428 1.3178248 4.531285 0.75953186 -0.60052466 2.3095317 5.4518995 8.169975 -4.507516 3.0608742 3.9854958 1.6400702 -0.22214451 -5.3808374 -6.740479 -3.4324021 5.27051 4.7896237 -1.9210055 4.5418444 -0.12423545 3.8510077 -1.8656443 2.9509926 1.3531897 4.533549 -1.772814 1.9084933 -4.4884915 2.3153853 1.3892047 -1.0470301 3.2368832	JSH-23 is a diamine that is 1,2-phenylenediamine carrying a methyl substituent at position 4 and a 3-phenylpropyl substituent at position N1. It has a role as a NF-kappaB inhibitor. It is a diamine and a substituted aniline. It derives from a 1,2-phenylenediamine.
31195	2.0240178 4.9568777 1.2959845 0.36997712 -1.5048838 -3.730876 1.4229479 2.62108 0.723408 2.793882 6.1197124 -0.8692197 -1.1485842 1.5939951 -0.285578 -0.8372884 1.447352 0.7077703 -7.4090004 3.7781234 -6.55795 -4.5659013 -3.555017 -0.2665943 -5.290443 1.2154992 -1.7496825 2.7606413 -0.28402016 -1.798244 -3.1845367 -0.7009737 3.884348 3.671297 4.0469894 3.0434375 3.1448243 1.2712828 -0.23214698 1.7135483 -4.3669186 -1.7524161 -1.7385613 -2.7441823 -2.7728572 3.4089165 4.399757 -3.3012474 -3.1218717 -3.638944 6.3669305 -0.8067452 4.3377814 1.6285018 5.6700706 2.5233693 -1.2501928 -0.7250504 -4.6945877 -2.3369088 3.2756867 -1.6123962 3.1517336 3.3184485 0.54374903 1.6156845 1.5205877 0.7548953 1.8097042 -0.4019524 1.4017593 3.3647707 -6.2328906 0.9015287 -0.1630458 0.43751228 -1.9674251 0.07542742 2.3692005 0.14227748 0.7886717 -3.0937908 -0.9005327 -1.8262993 -1.8357512 -1.948151 4.15256 4.2725105 3.000301 1.5910025 -0.42761767 -2.0902877 0.59959507 -0.21941623 -4.183203 3.314619 5.248305 -0.36765236 2.551716 0.3023988 6.152304 2.5039282 -3.4265854 -1.5630184 -2.930469 -2.3782864 -0.567161 2.513716 3.7326548 5.47357 -5.1801114 -3.0475502 0.16489802 -0.9413926 2.1241012 2.297489 -1.6884267 -3.7425265 0.72128594 0.0028944053 4.886978 -3.123331 -8.379357 -0.31118548 -0.2083652 -2.5040936 4.773737 3.534788 -0.020678656 4.1131 0.9571191 -0.20336267 -4.8985057 2.8830492 5.214427 0.6765794 6.1440654 -1.0875617 4.4480925 -0.19627501 1.1238482 -0.009406903 0.8348917 2.653686 5.171996 -4.8910975 -1.3507224 6.878479 -2.2724645 0.04804961 3.1104195 -0.18385296 -6.3027964 -1.564283 0.8226468 2.4865322 5.2654467 2.688018 0.2985562 0.6533372 0.7979497 1.8795989 -6.4254155 -0.7122531 -0.07370165 -4.06302 7.1720138 1.777883 -4.6017013 -0.959663 2.1929536 3.4015174 2.608799 -2.8905575 1.2309434 -2.9535334 6.518211 0.2737898 4.275268 1.0975809 -1.2425777 0.21820562 -2.3968954 -1.7950238 0.68142384 0.23478447 -0.7389233 0.5646541 2.0909832 -2.4578521 3.2667696 5.7183805 2.294843 -1.4094926 -2.8650682 2.440682 4.052074 -3.2007542 -4.010945 -0.68025863 -4.0026727 -2.9106226 5.18289 4.186123 2.2317355 1.8299732 -0.46371683 0.36387622 4.507369 3.7133884 -1.3257248 2.2860703 -0.1157091 1.2914937 0.8468463 -0.7856387 -1.1284565 3.3463273 4.273966 2.5083342 -0.5081712 -4.5007496 -1.0596106 2.6228023 -1.3547308 -5.068792 -0.041129805 -3.4335768 1.1477183 -1.9293932 1.2601652 4.033464 0.66226226 3.074397 -0.41695413 -1.3468046 2.5720365 -2.4287386 -1.2619003 -0.07904117 2.3973265 -1.5084074 -1.8376384 -0.7445078 3.193114 -0.03409191 -0.1591031 1.3170034 -0.97758985 -0.9887914 1.1228424 2.1843822 2.9376636 1.5189525 -0.8395638 0.50082946 -0.41818878 -2.4684348 1.1614138 1.493077 0.63350934 1.3547137 1.9650197 -0.44888917 1.8256698 -2.565736 1.766719 -0.6432385 2.0589564 -1.0545737 1.4239312 1.9333234 4.555512 -1.5280572 5.936597 1.077221 1.519414 -2.5945323 -2.154971 1.4304934 1.1434091 -4.567567 -6.2619996 -0.6410667 2.7073479 -2.5512633 0.07894343 -2.7163558 -0.6530843 0.39254564 4.1541452 -0.69072163 1.3281279 -4.4902873 1.2998646 -0.478964 -2.9418068 6.6516857 4.869386 -0.4000606	Clodronic acid disodium salt is the disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used (generally as the tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent. It is an organic sodium salt and a one-carbon compound. It contains a clondronate(2-).
6918986	-0.663436 1.0565214 1.5316453 -5.3718686 -0.4470361 -6.29934 -1.5996954 2.6215734 -2.4854615 1.3354266 5.512321 -5.1495905 0.50829726 2.7906885 1.4798617 -1.8480387 -1.076004 0.8512717 -5.2812486 2.9238327 -6.0517526 -4.953956 -3.5326483 -5.105756 1.6782798 1.6600614 0.93086123 2.9477987 -0.93656796 -2.089573 -0.25354376 -4.004385 1.3448699 0.97613055 0.62449414 2.0567791 0.8101093 1.4962587 1.1893712 2.9385052 -3.0195928 -3.506852 -0.25353062 -2.2160199 0.13226385 0.85336846 4.2605276 -1.3253632 -2.3004484 4.5464034 6.0543084 1.1058998 1.9099158 3.8120954 0.3312292 0.38512647 -0.06900948 -1.7077549 -2.6128078 0.32301307 -0.88080543 -1.3515127 -0.2515805 0.52406585 -1.774323 2.2992187 1.2775699 -0.96840316 -0.38382778 2.2690039 1.603518 0.5696071 -2.29092 -1.1386182 -3.9527385 -1.7397902 -2.4146967 1.5471351 2.6971428 4.4448414 -1.4776433 -2.5440211 -0.42564964 -0.650011 1.9642012 -1.8137805 1.9054147 2.011045 2.3116527 1.5873872 -0.7349122 -1.2821299 -1.8121638 0.18954587 -1.5260856 2.105855 1.0205845 0.8365624 -4.790821 0.39855015 2.377681 -1.807975 -4.5809402 -2.8355618 0.800125 -1.0648874 0.2885874 -1.7793431 0.74958706 0.17210335 -1.9384842 -2.956287 -2.4242444 1.0411326 4.233062 -1.9364206 3.1590753 -0.1457175 2.6068537 2.8443213 3.1401749 -1.3397381 -4.4495864 -0.7818339 3.0200944 -3.5402203 2.9706388 5.250938 -0.57888746 -1.0873704 4.7214093 0.77090156 -5.785681 1.4378797 4.557616 3.2401004 -0.5021357 -3.5500271 5.20069 0.76136 -1.7263033 -0.73495793 0.73208565 4.12095 6.9631705 -5.868734 1.0732293 1.9389251 -2.7122612 1.4408555 3.253108 -0.6498375 -7.745275 -0.3715047 -0.7717631 0.671929 5.213621 1.1411381 -0.9551447 -1.6691216 -2.3341923 1.268615 -1.0089711 -4.0740643 3.9694076 -5.214501 6.76492 1.6574157 -2.2569113 0.18193322 -0.2771428 2.090777 3.3133237 -2.4621706 1.3127398 -2.0126235 5.2465196 0.530183 -3.8338833 -2.99724 5.698721 -0.07344784 -4.2720976 -0.42442447 2.3394861 -1.4501158 -3.9033792 3.24807 0.55456126 2.144425 4.6958127 2.8401198 -0.1513632 -1.5184412 -6.1581106 -0.10449661 0.09951398 0.27592912 0.36526924 -1.1416422 -2.3523371 -5.127149 1.4034301 1.7233682 -1.2177887 -0.9151576 0.7057137 0.037831858 2.7267222 2.5751662 -1.2250506 2.8631482 0.39727023 2.0159407 2.4744534 0.072560266 -4.2600837 1.6017487 0.5425458 -0.74226606 2.0332582 -1.2336215 -3.7592583 0.906456 -5.6402736 -0.9474513 3.1998942 -1.6455233 -1.2229797 -0.33517942 0.5949542 6.0751143 -0.82754385 -2.0957775 1.0912666 -0.7581041 0.118748605 0.06543553 0.4872741 1.2648871 2.389967 -1.7543092 -2.504338 -1.2622001 2.7393076 -2.3101442 0.16486105 1.343953 -3.966248 2.4415128 1.7413574 4.947749 1.7448797 2.1044412 -3.8982365 -0.6245897 2.7036579 -6.009175 3.805978 -2.3795178 0.022162382 -3.1281152 0.6683144 0.57719684 -2.0937245 1.208904 2.1584394 1.3147746 4.214865 1.379623 1.1735864 -0.009525195 1.1424832 5.872407 6.9081235 -2.884688 2.6229925 2.3773425 -1.629912 -0.7802531 -4.152898 -3.3865488 -5.63234 2.2782059 5.437191 -1.8888927 1.9369993 1.0478784 3.927506 -0.035842642 5.203809 0.72818696 3.3247263 -3.1814394 0.19652192 -3.2103026 0.43486425 -0.16258992 3.8789408 2.1494849	3-iodo-L-tyrosine zwitterion is zwitterionic form of 3-iodo-L-tyrosine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is a tautomer of a 3-iodo-L-tyrosine.
56927806	0.81136256 5.63683 0.01969935 -1.0569464 -1.3021492 -6.61091 1.092794 3.0086718 0.1989594 2.0248296 3.563415 -3.900296 -0.13317366 0.6680319 -0.5311416 -0.5660006 1.1709425 0.09497621 -7.4866543 4.3636937 -4.0548544 -5.481442 -3.6723137 -3.0691614 -4.0420594 1.0765829 0.7171069 3.2947464 -2.4703526 -3.0845382 -1.5045552 -0.5186216 1.2722206 3.4854376 3.0974884 4.1192684 -0.118866794 4.0073743 -1.1154768 2.901266 -3.5782456 1.9296839 -1.0391089 -1.8981051 -4.4546795 1.4372736 1.85247 -0.023071222 -1.8909038 1.3691835 4.306035 0.7615634 1.1027806 2.6248398 4.4034386 -0.073729135 -0.028023511 0.60022426 -1.8871036 -2.6901057 0.30745536 -3.4998653 3.0168934 5.129465 -2.2499828 1.7615154 1.9055827 0.41241688 2.0586674 1.6719995 1.6233568 3.924952 -4.1662135 1.3092222 -0.40128636 -0.64966244 -3.8320146 1.6511668 0.19161761 2.6622074 -1.9641453 -3.1833508 -0.9667698 1.0846809 -0.01932387 -2.66107 1.843113 2.6485553 4.2809725 -0.32377687 -1.3152119 -1.066532 1.2844783 1.8627563 -1.2490549 2.506648 3.8255913 -1.9422786 -0.084359854 -0.142988 3.5726104 1.3497794 -4.3000565 -3.3763993 -1.4634854 -2.4490316 -2.0508602 0.45813102 0.9273729 3.297299 -1.9973036 -3.0896652 -2.1929808 0.38583106 2.1827657 -0.74193263 -0.67842805 0.7551019 1.3049687 2.2161086 1.9569612 0.93541896 -6.6460752 -0.3743596 0.7124483 -2.5185173 5.601966 5.2733307 -1.2652509 2.4653802 3.2724996 2.1069007 -4.6997857 3.8403609 6.4063816 -0.26939526 2.5248241 0.5737307 7.778643 1.4158401 -0.5841746 0.19034526 -1.1246219 3.013139 6.45226 -6.6698785 -2.0101688 4.912467 -2.188521 2.06404 2.6840417 0.07391015 -5.2328787 -0.28588384 0.5655828 2.7261727 6.2292423 4.3689723 4.7447915 -1.4715989 -4.4852114 1.140197 -3.565297 -2.0960567 0.074573055 -3.248452 7.6873636 1.3928534 -3.6355894 -0.036122747 1.1780005 3.854204 3.383887 -0.7330913 -1.5219028 -1.0856446 7.476476 4.0892506 -0.45493066 -2.5434623 0.27987024 -1.2457547 -4.4107876 0.77120894 3.1221724 1.4021096 0.40075496 -0.5053008 1.3407164 0.24003637 3.2516272 4.4648066 3.2561843 -2.607499 -0.6964901 1.9872688 3.5419848 0.7067727 -2.6371808 -1.7075263 -4.956723 -0.7450342 3.2739754 2.9626458 1.594099 0.72684366 0.78702337 1.5225712 3.0389166 4.055205 2.0837324 -0.27662724 -0.3501439 -0.40175998 1.8315399 0.7720851 -3.2654016 0.983383 5.596293 -0.1582497 -2.464479 0.937495 -1.9652343 3.2605639 -4.2783318 -1.5496151 -2.1537235 2.5970078 -2.495912 0.7778572 1.078967 2.884111 -3.016544 0.331801 -0.43593135 -0.9558282 2.5862327 -1.7850423 -2.6071248 -1.8158983 0.032316297 1.0758128 -0.43109006 -0.15429747 3.2903903 -2.373834 -1.8965667 -0.80857253 -0.23104681 -0.3439896 3.4587274 1.0380455 -1.0925735 1.144046 -0.9200809 0.15687104 0.6355675 -3.1948428 -0.159533 1.1214862 0.16037697 -3.2705607 0.104362406 -0.8015539 1.3295621 -0.67217344 2.9941418 -1.5046024 1.1825888 -4.056629 0.16578093 1.7390505 1.6010695 -1.5423834 5.4951553 3.996244 -2.0604913 -5.3126717 -0.737788 0.39550102 0.08853099 -1.6061082 -1.4363961 -0.031355575 2.8717425 -3.1858153 1.1946425 -0.15200707 2.346615 -0.17696679 4.114281 -3.39835 3.3009832 -3.341589 -0.59450626 -2.947282 -2.1222668 1.2657601 4.170854 3.24524	(S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid is the ketoaldonic acid phosphate formed formally from L-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group. It derives from a L-erythronic acid. It is a conjugate acid of a (S)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-). It is an enantiomer of a (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid.
11392934	2.9464753 5.683302 -0.59901965 -2.1550841 -1.7402543 -7.554568 -6.602671 1.174737 -0.17857555 6.5834837 1.5853558 -5.6687756 -1.5363367 4.891174 -1.6154261 2.433431 4.597692 1.0149742 -8.751442 4.036107 -5.849164 -4.695384 -4.578415 -8.254147 -6.3359737 6.7964673 2.0083127 11.184074 -1.6226858 -4.9654016 2.1003325 -1.0395722 -0.6591529 6.0204387 8.045487 -2.3008428 -5.136546 8.911942 -5.8052044 0.70902264 -6.126751 -1.789247 2.63412 1.1410685 -4.086358 -5.818286 0.7675846 1.3607236 -0.9119395 7.332503 4.9037013 -3.2687178 7.3215547 -0.5602625 5.722077 -1.452189 1.0327996 2.1944318 -1.9078557 -0.2449409 1.7271883 -7.220533 -3.1138134 9.896509 0.61578494 -3.4713485 1.8807206 2.8462806 5.5405955 -5.080807 -3.905961 3.9723525 -4.5177035 3.537595 2.22402 -5.8497696 -7.1595197 6.349322 2.1880577 3.5968416 -3.613488 -3.0387275 -1.9726639 5.18675 1.90885 -5.919135 5.226357 0.18298301 11.034127 -4.848116 3.5867896 3.0092688 2.5703 1.7839193 -3.2608807 1.6267214 1.6167345 -0.6816846 2.1908057 -1.068208 3.213356 -2.8088362 -9.965214 0.0318684 1.5897667 4.2546377 -3.5877187 -5.004936 -3.2732003 9.108448 -5.1950407 1.0847973 1.1016457 0.16625874 4.673777 -4.422268 0.093226075 3.9382877 5.0184093 4.615308 6.1090946 2.4255486 -5.35831 -3.1953855 5.830674 -13.072264 10.435642 6.0148745 -2.82781 8.917984 7.900354 -2.7086387 -5.9496984 5.20256 8.292742 0.32370222 7.2266736 3.8795455 8.539162 5.3574915 -7.249263 2.9766572 0.64455473 2.7243786 6.253118 -6.4565463 -3.632166 8.252566 -7.4141026 3.5891151 2.1126919 -0.8554702 -6.009365 0.6736299 0.9199857 0.3545572 8.935452 6.6966124 10.798 -2.3311095 -12.978421 1.5269669 -5.5596766 -4.949886 -4.8082366 -2.6557028 8.733898 6.808312 -6.9109006 2.3730068 0.89783716 4.313057 1.9167463 3.0945923 -2.7267764 -2.3799305 6.2210984 9.310179 -5.215269 -1.9858129 -0.42138833 6.1849265 -6.1358557 -1.1971384 5.960792 0.10069743 1.4349189 -2.2444978 5.149155 5.714005 3.7966003 8.58864 3.0114503 -1.3256654 0.12668785 1.7379892 3.5032153 4.4241524 4.517313 4.4201894 -0.57288903 -1.0615095 5.3843613 5.976237 5.3163323 1.0780767 0.896297 1.7619956 -0.475337 4.235877 0.05746773 -2.5265026 -0.90203667 -7.207755 -1.1079398 2.7599413 -0.9764152 -3.4581494 2.9505103 -3.0271103 0.8067496 -4.069251 -4.0425167 4.6461344 -5.645543 -3.706618 -5.968768 0.69955665 -3.531463 5.016311 2.1502883 -0.85637015 0.25557762 0.24915169 1.9827496 2.7355964 6.390697 3.0120087 -1.979147 -1.8189611 -3.6870842 -3.163066 -1.4421391 1.0668465 -0.7245063 0.6662024 1.3987563 1.768141 -0.18463053 -1.5658875 5.904669 -0.33951575 -3.517427 2.9558287 1.5154679 4.6936374 4.5000315 -6.4309044 -5.767653 2.2472725 -1.4116882 -1.6895757 -1.0522592 -2.5781739 -0.31471667 -1.9956416 -0.84523714 -6.044298 4.9217615 -1.4511261 -4.9235754 -4.0004244 -1.0477858 2.3490436 7.1072435 3.3447938 -3.3695033 -5.9423323 1.139835 -3.8956773 -6.6141295 -4.2914786 -1.0660818 -0.84825253 3.9509468 -4.580407 -4.6722355 -4.6886253 8.139089 3.1701746 2.9324691 -2.356105 11.846918 -2.6540244 0.45170856 -8.435027 3.7363791 -2.5140193 4.5704794 5.93763	Methyl (+)-pentacycloanammoxate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of (+)-pentacycloanammoxic acid with methanol. It is a ladderane, a carbocyclic fatty acid and a fatty acid methyl ester. It derives from an octanoic acid and a (+)-pentacycloanammoxic acid.
10053853	4.945869 9.043079 -1.859427 -2.5569344 -5.282731 -12.610456 -9.218715 -1.3693655 8.296891 11.370201 8.799731 -7.7271385 -5.5618663 19.20368 7.498905 1.1548133 15.44506 -5.058426 -19.576237 11.594819 -7.2439375 -18.11982 -15.448714 -0.2537042 -14.577642 0.7230499 -1.2399007 21.03769 0.79330397 -9.671659 3.5114837 -0.24710947 -1.4720805 9.822374 18.442326 -0.48874968 -3.2487214 10.624806 -5.8598704 -1.1909157 -10.459921 7.876223 15.528434 -1.6302302 -0.49937674 -6.683168 2.884337 -1.7650224 -2.551988 11.947648 11.267194 -9.939568 9.94354 -0.38755998 7.7156296 8.80405 -2.8031795 9.726369 -4.770795 -1.5314492 9.760472 -10.416982 -5.883711 17.625399 -6.474549 -3.7403352 5.038874 4.9767914 3.9053025 -4.568581 -6.6980805 2.080747 -10.339792 2.3646765 5.4408417 -7.0526905 -9.9927225 19.643528 5.2311687 8.410758 -8.953181 -4.1931605 0.8696777 10.546397 4.5820704 -10.071484 7.022902 -6.805447 19.53909 -7.09242 1.6963495 -1.0299485 -3.9197187 3.1984508 -5.886901 4.2109485 2.0783834 2.9480712 -4.2764344 -6.1895447 3.248927 -12.809635 -13.72562 -0.6034661 11.493516 8.23877 -7.4384136 -13.563531 -4.96478 11.260681 -12.652966 5.672359 4.5914745 -0.6056734 14.947804 -8.102812 -3.0970855 0.16456729 11.165858 9.688486 6.227172 5.1028786 -7.7598615 -3.4440768 12.447429 -21.621664 17.36147 6.3215585 -9.450457 11.461605 3.225921 4.144643 -15.851624 9.169456 18.282412 7.865591 6.9707932 1.8046451 13.034988 14.515653 -7.6071334 -0.09532788 -0.23047683 5.4178667 8.518001 -9.18974 -8.180342 10.419481 -10.075844 -0.6449402 -0.7804621 -0.70620114 -12.228147 4.7151756 4.8358197 1.0528262 12.85115 7.964047 13.805187 -5.934671 -13.803326 3.0793526 -9.312827 -3.9805984 -9.034037 -3.080812 21.119356 6.6846647 -13.0893345 -4.5694513 5.7636743 9.748641 3.6362476 1.3781493 -3.868252 -3.2563782 2.84596 12.855545 -2.9493594 3.4388478 -8.185336 6.9278955 -13.846745 -2.5612466 5.5759215 -2.1018267 -6.406803 0.78036106 3.780771 1.2105507 10.204647 7.1690903 6.5602393 -3.1997633 4.6796665 2.7095916 10.11325 -2.3210783 2.4552891 6.418001 3.098087 -0.9045603 7.610313 15.472723 7.8282843 6.8834987 4.703277 -0.87432605 3.1941798 10.610224 2.4383287 -3.4190593 -9.514915 -10.255232 0.57614976 5.7506237 0.672331 -3.105642 -1.4013897 0.8145157 6.2214785 -7.741713 -4.2899866 1.6919043 0.40534425 -14.197163 -5.176595 2.8477511 5.322189 6.4135566 -0.013677761 1.1151795 9.2000675 -3.3636577 2.4273791 6.2750597 5.7090797 0.28546116 -6.963816 -12.869686 -8.414252 -1.967429 -6.9442186 2.1877673 -3.2587183 -2.862935 1.3747649 3.4895842 -5.9555426 -10.005032 3.846935 3.0811794 -3.103451 3.7616854 0.9619496 11.11319 4.077106 -9.41463 1.1147382 2.2045193 -10.956288 -0.46801102 -5.766794 -0.3918806 -6.0550404 -7.3703275 2.7266738 0.16331816 8.180404 -1.1308762 1.3258377 -2.8597217 -3.8513122 11.566176 14.389901 -0.87110656 -3.4177978 -1.6323416 -0.109463304 -5.1477914 -15.226132 -5.384165 -1.3035389 5.020519 3.4361935 -12.376611 -13.656265 -2.023594 13.386943 4.551453 5.251382 -2.639265 21.350857 1.881426 -2.2406588 -19.243889 0.31977612 -6.265821 3.5377634 10.147424	7,8-dehydrocerberin is a cardenolide glycoside that is the 7,8-dehydroderivative of cerberin. Isolated from Cerbera manghas, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a cardenolide glycoside and a monosaccharide derivative.
86540	1.6428199 0.56279945 0.06657507 -4.854871 0.12828434 -1.6581756 -1.5563601 2.1086562 -4.0422664 1.8471718 2.566022 -7.349583 1.2737786 1.1769441 -1.2381508 -2.8069763 -1.7169666 -0.59395003 -3.8019419 0.10468197 -4.664385 -2.0063097 -0.6140076 -5.485779 -2.357761 1.6180495 0.36267537 5.9823265 -3.3462167 -3.5083227 0.76099455 -2.594689 -2.853915 3.536965 4.7503314 2.8912866 -2.424832 3.4445348 -1.8531662 3.0849762 0.23446064 -3.9554741 -0.74111533 -2.248197 -5.276228 -0.49443406 -0.60826266 1.8466318 1.3034623 4.408718 2.3032146 0.6034622 1.4184687 2.9294345 1.2095344 -2.6070073 2.0569603 -0.81254584 -0.2166688 -1.9084713 -1.7929971 -6.5455275 2.9478886 7.89877 1.9228036 1.7254949 1.3380485 -0.6044544 0.8151534 -0.5176853 -1.1502228 -0.09441787 -4.397488 1.1256955 -1.352785 0.2880674 -1.0344226 4.286027 1.0467905 1.5943277 -3.2167335 1.9341294 -0.071686715 4.230136 1.3667012 -1.849863 2.9109597 0.01705464 7.872564 -1.7570544 0.68386376 2.1491187 1.120737 -1.444718 0.5183019 2.8275774 -0.62739223 1.8001788 1.2018673 2.90355 1.2817829 2.1883173 -2.0354128 -0.50661135 -3.251605 2.4849923 -0.78489494 1.5662922 -0.8916532 4.608656 -2.8739228 -0.8156127 -5.1014724 -0.94070375 -0.35163182 -0.18745571 -0.0148148555 3.2076735 3.1151912 4.8479986 4.887282 2.346417 -2.412969 1.1374488 0.47982568 -5.747343 4.4094133 5.816063 -0.10693538 1.1034789 7.235143 -2.6931927 -4.319089 2.7177913 1.9319842 -1.1331165 0.45724863 2.1690726 7.188705 -0.9977647 -3.9139714 0.46535793 -1.4362397 2.0029545 3.226228 -7.624504 -1.6015018 2.7807944 -2.9365337 1.3507489 -1.4450164 -0.9992286 -5.713394 3.5717938 0.094323836 -1.7403744 1.8753015 4.468322 5.3506465 -0.34806263 -3.7182875 1.0170989 -2.3465645 -4.9537854 1.5516776 0.13412938 3.004526 4.122509 -2.8387048 1.6680524 1.292523 6.534481 -2.1936302 1.9288738 -2.7152545 -2.1241658 5.765093 4.353297 -6.4151835 -8.74672 1.5881805 1.179212 -1.6708038 1.4674227 4.362833 2.124419 -1.3492004 1.8180358 2.3038836 5.08215 0.44012362 6.86989 -2.1876137 -1.7605559 0.9938742 -0.72471476 0.52648294 2.3310046 1.8742617 1.4420441 -1.0247205 0.22282214 2.0327456 3.307254 -0.3259568 -2.3833203 0.90965986 -0.5200297 1.374322 1.1839981 -1.5754863 -1.510685 0.39401832 -3.032795 -0.9405927 0.5717279 -1.4374838 -0.6056882 2.8521094 -1.2969218 -2.139111 1.2181305 -2.8932989 2.0738134 -8.668839 1.177159 -3.1079237 0.8798726 -2.7610338 3.3297653 0.96683496 0.49654567 -1.888728 -3.3209715 3.6686103 0.07622456 4.594799 -0.61880946 -1.0659525 -0.513224 -2.1928508 1.2728468 3.2291634 -1.018322 1.888725 1.799409 0.07433179 -1.7506133 -2.9631853 1.1888129 2.142028 -0.07079704 0.41804338 1.3434075 0.089916326 -1.830688 2.0305037 -0.80370533 -2.12578 -0.07365206 1.2839668 -0.7710797 -1.9113283 -1.1169972 4.120628 2.4670691 1.5276263 -1.3866543 3.8848271 -0.50570464 -0.19027592 -4.3526435 0.12144998 0.0580609 2.5513957 1.5593448 0.30132598 1.0670458 3.4130273 -1.840939 -3.8215585 0.79694486 -1.1186863 1.8459167 4.6280727 1.6820632 -0.8057063 -1.320793 2.6639552 2.1654038 4.558843 2.889628 3.4877782 -3.1720767 -0.8710763 -6.316588 0.705886 0.8142575 0.010470375 2.578387	3,8-dimethylundecane is an alkane that is undecane substituted by methyl groups at positions 3 and 8. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an undecane.
3826106	-0.11318113 5.214006 -1.5779538 -1.546148 1.5661819 -5.030675 -6.9070544 1.6095558 -5.038244 2.4174318 4.2390776 -2.9031942 -0.43271586 5.449977 3.2587755 -0.32958338 2.3980713 1.212036 -4.7797375 3.7386727 -3.130793 -0.18248388 -1.7768425 -4.17315 0.018044733 -0.21841827 -1.7967179 6.436684 0.38692185 -2.504425 -0.027468204 -1.643768 2.2592154 1.8888712 0.2327392 2.160658 2.7388713 1.6846828 -1.5219193 -1.2708517 -4.5186124 2.3418512 4.7777243 -1.4981514 -0.8955188 -4.2734165 6.1020527 -3.7568743 -1.2648149 1.3419876 5.5102735 -0.8032106 3.006547 0.66180396 -2.55828 0.16358344 -3.2035823 -2.600227 -4.691143 0.25487128 0.5317601 -0.15037426 -1.731215 3.1280959 0.22611898 1.2914231 -1.4919754 0.32177567 -0.61534655 1.0023004 -1.5043569 2.6769135 -0.0012571216 0.72966045 0.25400823 -1.909901 -3.3101442 7.1161065 4.0994244 3.4908278 2.4078994 -2.3356686 2.4275274 0.87363034 -2.2383354 -3.2387388 2.4553413 -5.17446 7.2684526 -1.3641934 -0.23183113 -6.5301223 -1.0290406 0.39116135 -1.0703118 1.3525922 -1.9154289 0.25138566 -5.142845 -1.122926 -1.7476718 -4.4021754 -4.585535 -2.4763503 5.138062 2.1104105 -0.7407827 -4.4689083 2.0762954 1.2877096 -1.4185467 -3.7186472 -2.2164145 -2.2669775 6.135676 -4.696394 2.348845 0.82387626 0.90127313 4.0010443 0.16234688 0.3074986 -3.2029138 0.084714696 7.392283 -6.751778 2.9490597 4.1051435 0.27549157 0.49561313 2.4297338 0.89462376 -6.084246 1.8865067 4.647141 4.075876 -1.0318025 -4.5452023 -1.1937093 3.4717746 -0.78249854 0.50095356 1.1361169 3.4744353 6.800809 -3.358994 -0.48438382 1.1622247 -5.6328235 1.644004 6.7117505 -4.554458 -8.29366 1.576459 -0.84370184 -0.059620418 2.2223678 -1.5917261 0.5218843 -7.0133133 -1.5491619 -0.96177 -3.225037 -2.3329434 1.8216811 -0.7943901 8.200446 2.6841514 -2.3396294 -4.540765 -1.964249 -1.7086217 5.179522 -1.0095832 2.1503873 -3.4902003 1.8475429 0.48586318 -5.2712784 1.2295843 5.158206 1.0473124 -5.442306 -1.2595444 3.1934338 0.9396603 -4.5597467 0.58397245 -1.8619239 0.1491774 5.423334 -3.227107 -0.12099847 -2.108649 -4.622322 -1.9813782 4.150397 -0.48247856 -0.5769694 1.0098145 2.6034575 -6.8335185 1.5011493 3.2155929 2.5410478 0.74286723 0.34981275 -1.8451004 3.9896183 3.2787879 -0.12809195 4.761031 0.73651797 -0.91417474 4.0624795 1.504068 -1.5471733 0.26320362 -2.3433034 -2.9482205 4.4515333 -7.7664585 -4.436796 -3.9868844 -4.0051484 -0.9743571 4.5975847 -1.759626 0.6813967 -1.9363176 1.9900048 5.5321074 4.0976496 0.22466892 -1.8996402 0.113729686 -3.9259436 1.2601904 -0.22752158 -1.9239135 -0.91648537 -5.48248 -4.704571 1.6542534 -2.1629531 -2.7776995 2.666492 0.0562942 -4.8581696 1.2492278 1.7575575 6.5746765 3.7943454 -0.7379355 -3.064071 1.0548266 3.8673303 -3.7093031 -1.0765046 -5.142989 -2.782423 -1.6817394 -4.6861496 2.056877 -6.5768785 -2.5476594 -3.555264 0.664742 0.22076991 5.038703 0.99640876 -2.7763891 0.98350096 5.8210225 8.331639 -4.818864 2.11668 4.3364196 -1.7704372 -1.1837561 -7.6216073 -6.4009852 -4.2406993 6.4538245 2.1504178 -3.3493524 2.423378 -2.2007325 4.620562 -0.21864745 0.33511525 1.2237604 5.722774 -1.2907268 2.4519148 -4.1022873 1.3925039 -1.1191193 -0.5925312 4.7285686	Neoflavan is the simplest member of the class of neoflavans, that is 3,4-dihydro-2H-1-benzopyran substituted by a phenyl group at position 4.
5280632	-5.8438644 3.0482225 -3.1712642 -1.1163005 2.169837 -17.92322 -5.9973755 4.1831436 3.4624557 1.8004941 12.189981 -12.671254 -3.9139414 16.674465 12.9724655 -5.1127076 3.860925 -2.6930816 -21.35338 11.592795 -11.163418 -8.872463 -1.0036432 -8.964745 0.84321344 -3.6935527 -1.8138111 10.912044 -9.975949 -1.155646 -3.5493438 0.094281524 4.2796893 9.07344 1.7425404 8.298834 -2.1207886 7.4988713 0.0015524477 -4.8550625 -1.3169689 3.1071637 0.9632107 -3.3388455 -0.58468133 -3.5510488 12.745676 -7.322402 0.27042612 14.939839 7.5296984 3.5834324 8.906138 8.608573 -2.4635148 6.5943685 -12.558409 -1.535521 -5.374442 -4.4952497 -0.48968413 -3.3561804 -3.805753 1.3609555 -7.3084197 1.1080962 2.5111015 2.0432029 1.883397 5.87429 6.9678264 -4.112675 0.5003098 1.2990457 -5.5545096 -8.6084585 -14.071007 19.460526 13.577001 14.355822 3.6749468 -8.206322 -0.28903764 1.6545453 0.8252482 -2.273368 -6.3544936 0.7934348 14.755926 -4.311441 -2.2316113 -9.003438 -5.135889 2.5352983 3.7069244 0.44867682 10.842364 -4.409894 -5.8740635 4.443911 -6.2005234 -6.115132 -13.365132 0.6276422 6.2429104 2.5819278 -3.0365067 -8.467804 5.0045123 -0.3250226 -15.666922 -0.2801811 -0.45201775 -2.890218 9.206127 -3.5576503 2.0219066 1.570316 1.1011821 16.26581 10.001331 1.1180334 -10.900158 -10.69578 12.741747 -8.985809 12.615879 3.3187544 -7.104509 3.789463 4.9734917 -0.8196196 -7.631667 5.9080667 12.467911 6.2454357 4.1190405 -8.1307745 4.811407 10.879657 -9.175505 -2.4431186 -2.9566784 4.108334 20.002577 -6.4336786 -5.365441 4.3193183 -5.298844 -0.5608498 13.871418 -7.665232 -8.842831 -1.550793 -4.061213 5.9703183 9.596546 0.029303014 3.588572 -7.084604 -3.8766527 1.4764365 -7.434104 0.8163863 11.258575 -4.9723616 15.664165 4.0571985 -6.065037 -6.007076 7.089875 5.6093435 10.581141 -4.1701713 0.2649117 1.441669 11.070748 6.3103485 -4.646733 1.9204026 1.9780893 6.0412908 -11.697695 -2.35463 5.6935353 1.5501602 -4.8605623 4.462797 2.1469069 1.7821347 9.818059 3.0502014 5.6042824 4.9658694 -6.958213 -5.246385 8.34823 -0.66476995 -4.243291 -4.3628464 -2.926044 -15.731604 8.623968 7.585187 1.1369578 3.896537 -3.715212 -0.67598635 5.9830446 8.080464 -7.490978 5.609347 -2.7139983 1.1853387 7.035643 2.8100982 -1.2516873 2.0443401 -4.830273 -5.7037506 -3.1933925 -8.943628 -11.310177 0.1074234 -5.936607 -7.478688 8.948425 2.3773286 6.3394804 -3.0622065 3.8941917 16.82639 4.389704 -0.7007643 -5.684831 -1.8520274 3.1551175 2.0849788 -8.252365 -3.9609904 1.292745 -8.170002 -4.9023523 0.06614 0.77469677 -0.62526214 10.6470995 -5.3628798 -5.9589405 -0.12139815 -0.85923266 9.481961 6.6703887 0.5309568 -9.16927 -1.5742934 3.6249275 -10.922924 2.856084 -7.237385 0.31098267 -7.670048 -1.2639122 6.2712774 -8.996194 -5.454606 -0.8145882 3.5005794 -0.14588651 9.690053 5.631598 -6.446366 -1.5666034 18.567066 18.377228 -0.80897456 5.34741 1.7509043 7.9465957 -4.8672395 -14.499602 -9.92618 -8.200948 12.361402 14.260633 -11.546157 8.380421 -1.126512 15.623722 4.471871 7.549879 -4.464786 14.40876 -4.268274 2.1782422 -6.178088 -0.09149249 -3.062958 8.444421 5.7320113	Quercetin 3,4',7-trissulfate is a quercetin trissulfate having the three sulfo groups placed at the 3-, 4'- and 7-positions. It is a dihydroxyflavone and a quercetin trissulfate.
86289428	-2.2118888 4.816165 -2.3507576 -3.1598651 -0.84362775 -8.120345 -3.4774578 1.9466597 1.9043434 1.3477201 6.013095 -9.815676 -1.7365452 10.739987 5.254145 -1.2346392 5.62057 1.2949934 -12.3899975 3.3793797 -2.654357 -9.558592 -0.5093502 -6.0284514 0.24092746 2.0866191 0.4072383 9.778442 -1.8997747 -4.748542 -0.3880839 -1.6865464 3.6236093 4.9308023 3.524387 3.4387052 -2.7177963 3.6478775 0.10254975 -2.8223193 -2.125322 -1.0456722 -0.35602152 -7.9895315 1.939852 -1.7025391 6.7693477 -3.1531985 2.3128552 8.038854 6.0522733 -0.8884117 4.7815876 5.490658 -0.2604763 3.16945 -6.7731194 -3.0788493 -2.2798674 -1.9207375 -2.7352033 -2.520986 -3.26162 1.6334379 -1.7904131 -2.3100276 3.9551058 5.667471 -3.3021698 4.2688756 4.875789 -1.0151103 -1.4330409 -0.88545483 -1.6945238 -6.8623614 -8.198029 13.284065 10.663203 8.551513 -0.1873064 -5.5334024 -0.55481684 0.87285286 1.8163109 -0.47589204 0.29539162 -3.182633 10.947222 -5.6279755 -1.0602672 -3.486634 -1.4746395 -1.3111908 -0.12651592 2.075719 3.178197 1.5507029 -4.179557 0.9155162 1.2447238 -8.520644 -10.827787 -1.7657522 7.260731 0.8880126 -0.8122498 -1.4208952 2.2247968 0.12740295 -5.3899274 -1.7258227 -1.8970841 -1.4585032 9.231219 -4.2616568 -0.017333716 -2.2962031 4.6973186 9.360576 7.685157 0.1815143 -7.7583494 -3.0962079 8.691566 -8.628774 8.722415 5.8680754 -5.505218 3.7671402 3.8241227 -0.021953583 -9.910537 0.8544703 14.895298 7.60703 1.106046 -3.0547984 7.144197 11.203553 -5.883175 -1.9251215 -3.5007887 5.0957003 10.871218 -6.7190433 -4.8887463 2.7294815 -8.039969 1.4429624 9.80726 -2.414408 -16.930206 3.0355837 -2.8705466 1.8056895 10.244175 2.2536457 0.118183136 -8.064888 -5.0362206 1.8579507 -3.4224286 -2.9604154 8.531474 -4.3915615 13.482059 4.9219337 -3.8141468 -4.7688074 -0.32558757 2.9230216 7.225299 -3.8135571 -0.7067573 -1.8000942 5.286245 3.43588 -1.8825654 4.74849 1.1542281 -1.7959775 -10.304465 -5.1597195 2.0451875 -3.1256254 -5.0061145 5.383477 1.5699257 0.76021564 2.2588112 3.1609073 1.4412692 3.241962 -8.0604 -0.672071 4.884651 -2.7665484 -0.6004052 -0.15581623 1.3302987 -9.774285 2.8536644 5.5926685 0.2858981 -0.26226684 -1.7920119 -4.260685 3.9950821 1.2362423 0.45941606 8.716129 0.7245018 -1.7616392 3.215683 0.20863076 -0.0868963 3.4429853 0.14931223 -3.7680185 2.055795 -7.9544473 -4.862589 1.7209641 -7.331797 -3.7124844 5.148736 -4.4512744 2.83713 -6.2037334 5.6944327 8.098941 4.6774654 -2.4660773 -3.774387 -1.3793886 0.2440413 0.37014025 0.5187149 -4.700375 -1.0810336 -9.214134 -8.631832 0.5194824 3.9127076 -3.3473966 4.3586564 -0.71280646 -2.0618815 -0.7972653 4.6333084 7.2170744 1.6522803 2.752862 -1.1237471 -1.1641034 5.0034895 -7.4557185 -0.38435096 -6.562311 0.33904922 -9.350365 -5.0842657 3.7621639 -5.5248804 1.3543472 3.3747203 1.2149503 2.4469757 3.1974645 2.4275587 -1.9328166 0.43474752 11.197948 11.426723 2.1599991 4.7221193 2.0250304 2.7508337 -1.9254351 -11.374368 -6.6711793 -4.662594 6.2423463 9.602825 -7.7318044 0.3283568 -0.83636636 10.692655 3.5167334 -0.45641214 -0.027394973 9.75378 -1.8635461 3.580502 -8.413669 5.8846097 -2.573528 3.7984517 7.6223063	(2S-3S)-versiconal hemiacetal(1-) is a phenolate anion obtained by deprotonation of the 8-hydroxy group of (2S-3S)-versiconal hemiacetal. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (2S-3S)-versiconal hemiacetal.
3105	-0.4230324 -0.0030482858 0.67110705 -3.202474 -5.3332286 -2.4567916 -3.4719634 2.3329601 -2.10859 4.239868 8.628601 -3.462777 3.4976614 5.4926596 3.431123 -1.3926963 8.573354 -0.8023726 -11.36625 3.291246 -3.9341319 -4.9844437 1.2686362 -8.931794 -5.400777 -3.2083132 3.0868566 12.5245695 -5.3741083 -4.6520925 1.5824153 -1.4780698 2.1982367 9.863043 2.4938705 7.9451528 4.153607 4.292969 -1.604938 2.6436749 -2.3680527 3.3681033 -1.0707525 -7.290435 0.47863206 -3.0894582 9.011156 -4.713287 0.5395424 6.9717493 8.054231 0.37735426 4.9728656 1.2166051 3.801629 5.147293 1.1285394 -1.692322 -0.80688894 -2.508044 0.7978296 -4.255218 1.9986632 7.9857273 -0.043871723 -1.2788694 4.1698737 -1.6252286 1.5768386 3.8612623 0.22772875 6.2364836 -6.88716 6.179146 -1.8330833 1.2494441 -8.385075 3.3689446 7.5947027 6.2761292 -2.4539292 0.40523916 1.5554484 3.7076511 2.0837421 -5.4464703 1.9674786 0.5730244 10.456767 -1.3545995 -4.471528 -4.8555627 2.3959887 6.127345 1.5648686 5.089804 4.95087 3.3118567 0.64980483 2.3575644 3.1353853 -3.2928042 -1.3001348 -2.6110628 -1.5592417 0.30597797 -6.0204353 -1.9509124 3.2893276 7.5182815 -5.306302 -7.519183 -9.678983 -3.755811 0.5100943 -0.12138017 0.95739913 2.8741727 -0.8492448 4.1726823 0.17812055 -1.0546337 0.36200094 -2.7838042 1.9254454 -9.424771 8.1770525 6.413555 -1.9108949 8.420421 5.1881104 -2.9574535 -9.192788 3.7173915 3.1049445 1.4643488 -4.161369 2.1641338 7.0717783 3.7406435 -9.433146 -4.370126 -1.6903588 3.0586782 10.087827 -14.8573475 -2.7841566 3.4622808 -6.8944936 3.553461 2.030016 -4.8224716 -11.955283 6.0269156 0.30535793 1.997734 0.5923486 2.6020799 4.563718 -5.347968 -3.391113 1.5103449 -5.0299487 -5.817987 0.7187779 0.9004915 8.892933 10.301519 -4.5846605 -3.113569 3.0364308 5.7014923 3.0920062 0.5311914 1.8323585 -3.9164445 8.447651 7.8825364 -6.9732885 -1.5017583 6.979002 -3.1962948 -4.095299 1.7194799 1.571083 -1.2975496 -5.9227595 3.84829 -0.558968 2.2692108 2.733285 0.90713364 1.7061697 -2.869243 3.603618 2.0381234 1.8401006 -3.0440555 1.6289362 1.295244 -1.4202554 -3.5497456 3.6223621 2.660987 -3.91906 -0.1668525 -2.3192096 -0.21620291 4.431486 2.416174 2.8750622 3.542777 -0.21978469 1.2905893 3.0474215 4.8442307 -4.3991985 5.4824853 3.5659103 2.7054017 4.1252823 -3.7011423 -4.8086853 -0.33527142 -10.092684 -2.2386909 5.0859914 1.3234545 0.9871415 0.2889136 4.448396 10.31228 -1.229771 -3.5514357 0.80932033 2.1926746 0.30553555 0.14037526 -0.17361867 -2.415934 2.2274518 3.594394 3.9291286 -3.959612 1.3646252 0.6216041 1.3314384 0.40002126 -5.192404 2.4395134 1.1802735 9.589701 6.5043025 0.5671401 -7.274302 -1.5091444 0.91959095 -3.9547286 2.520433 0.021620447 0.79881096 0.8899238 -3.7957735 -4.0998235 -3.811367 1.2623727 1.1744592 1.0706649 4.8308806 1.4110161 2.7226481 -5.172347 0.83406365 6.414891 9.395755 -7.710617 -2.565712 3.3280602 0.31366763 -0.57722133 -11.862114 -4.7487855 -10.077481 3.5929022 6.527556 -1.5821882 1.3049992 -0.89911264 7.455083 2.235189 7.6524353 2.259107 10.033633 -6.8276916 -0.61696005 -9.980489 -1.0252118 7.1417747 1.7742028 2.7776635	Dipivefrin is the dipivalate ester of (+-)-epinephrine (racepinephrine). A pro-drug of epinephrine, the hydrochloride is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension. It has a role as a prodrug, an adrenergic agonist, a sympathomimetic agent, an antiglaucoma drug and an ophthalmology drug. It is a member of ethanolamines and a pivalate ester. It derives from an adrenaline. It is a conjugate base of a dipivefrin(1+).
12753	0.43510178 2.7282512 -0.34890464 -0.9242385 1.3109772 -1.3184947 -2.3699696 1.244349 -2.7786398 1.7397697 1.8319247 -0.35502854 0.032656603 2.805089 1.7231253 -2.6372378 -0.3632509 -0.28561503 -1.3582232 1.3154951 -1.27157 0.21474764 -1.450634 -0.38872054 -0.39485732 0.8868954 -1.4666426 0.7013314 0.2705946 -3.2186003 -2.0291436 -1.0874821 0.8022711 -0.6804933 -0.055892143 0.7073561 1.4018252 0.32360563 0.168237 -0.21232781 -1.6820693 0.50136876 1.6416198 0.27530867 -1.4882265 0.2435284 2.7521014 -2.41602 -1.0524085 -2.6619985 2.8680089 -1.152198 1.3271797 0.4317587 -0.88072 -0.20561428 -1.8992134 -2.0777807 -2.4953418 0.84806836 1.805677 -0.25358063 -0.5632221 -0.17066869 -0.60329574 2.2026174 -2.1411624 -1.1588763 -2.0507176 0.22219858 -0.60767484 1.3343754 -1.3493872 -1.1131566 -0.96385163 -0.15614583 -2.2239525 0.9972496 -0.11573886 1.8886793 1.7609761 -1.150757 0.4606877 -0.001115188 -2.3973181 -0.09647027 1.0676727 -1.4254054 1.9424688 0.5163105 -0.97549975 -2.9749067 0.6959738 -0.11712782 0.21582446 0.6776288 -0.7006459 0.04530767 -2.8695846 -0.11515788 -1.0989785 -1.0567086 -0.5784514 -0.2351822 -0.15626222 0.43060094 0.86479414 -2.05286 0.9972772 1.0643402 0.40919912 -1.1826944 -2.1778028 -1.375765 2.287961 0.40748024 2.1975977 -0.575486 0.11636633 2.0380187 1.6262544 -2.0910494 -1.2813168 0.7305283 2.342761 -3.9166982 1.5021907 1.323347 1.7508954 -0.1740762 1.7187335 -0.37203744 -1.9856491 0.20271376 2.5047438 2.3773136 -0.39219028 -3.2737079 -0.25820976 1.0963347 -0.4330274 2.3240001 1.9433427 0.9740861 4.491383 -1.3991089 -0.24018629 0.33951175 -0.37956703 0.55041355 4.254624 -2.330635 -4.3227835 -0.013864383 -0.64363796 0.20231129 -0.1929528 -1.0049018 1.2159706 -3.1360576 0.5440794 0.5805034 -1.3505548 0.11270117 1.5320848 -1.1402847 4.112458 0.50663644 -0.62866485 -0.036711022 0.6283899 -1.3452263 2.1746159 0.7743089 2.1844237 -1.2355703 1.4449004 -0.1255126 -1.8626488 -0.7831415 2.611133 0.578117 -2.3331325 -2.5649118 1.0269839 -0.5167862 -4.187723 1.1999712 -1.1819341 -0.16552742 4.57816 0.008375805 -0.85230887 -0.6323595 -2.1284564 -1.4667337 1.4939798 0.23466232 0.1887486 -0.10525859 1.1029437 -4.2315207 0.86746705 1.3822861 0.88868684 0.7387683 0.9564405 -1.7022058 2.537378 0.6006511 -0.5438717 2.629385 0.6116907 0.9083099 1.6891462 0.13166374 -1.0477546 1.308427 0.39898372 -1.0601416 2.2053595 -3.0237544 -1.3691024 -1.7334274 -1.7270399 -0.56939137 0.99682766 -1.2225406 1.1175952 -1.0157472 1.1321962 2.0500088 1.9558821 0.3681775 -0.44202995 -1.7576673 -2.0950594 -0.40649366 -0.060283013 -0.5200616 0.08605493 -3.690817 -2.978281 0.037650004 -0.23687671 -0.33340266 2.0136516 -0.12988627 -1.8329949 0.42926282 -0.17091829 3.6220493 2.7814713 -0.6029251 0.2528423 0.508726 0.9539019 -0.87420475 -0.48875543 -3.0028284 -0.6980134 -0.3052399 -3.276565 0.31603163 -0.9461222 -0.8832366 -1.8708925 1.7726113 0.106210224 1.2849903 0.4105802 -0.041215405 2.4232914 3.938191 1.7475345 -0.8413447 2.267915 2.4896114 -0.58443314 -0.65166634 -0.37261793 -2.3579738 -2.2175136 2.009576 1.4638362 -0.5885915 1.9310917 -0.55932546 0.011048526 0.6333234 1.5840473 1.372227 1.4853615 -0.5457327 2.0730622 -1.4387491 -0.55212885 1.0217208 1.2858964 0.7491116	Pyridine N-oxide is the pyridine N-oxide derived from the parent pyridine. It is a drug metabolite of the antihypertensive agent pinacidil. It has a role as a drug metabolite.
146672860	4.385782 2.5055065 -3.0507236 -1.0433578 -3.4449396 -0.2247329 -5.3239007 -0.77245027 0.45568615 5.2549067 4.1425185 -3.1975808 0.8421713 9.664017 3.175067 0.16952571 6.2760696 -1.6910454 -3.134855 2.8890595 -2.3609061 -4.7789903 -5.834151 -0.6008135 -4.2766137 1.2224318 0.15464513 10.006 -0.27373427 -4.0679326 0.9604703 0.5301966 -0.6243944 3.3329418 6.3842845 0.2518515 0.49630943 2.2392156 -2.3730922 -0.21150827 -2.0672703 2.689519 8.877497 -1.7524437 -0.07904233 -2.340764 2.1516502 -2.16531 -0.67644787 2.746889 3.8537424 -4.489943 2.234331 0.77699566 1.357573 3.7853622 0.03876652 2.3491619 -0.61564946 -0.26800993 3.6306558 -3.7426174 -2.1359346 6.373227 -2.3239849 -1.1322699 0.25963223 1.5063663 0.5282092 -1.2572232 -0.4016974 1.5344217 -3.5214872 -2.765339 2.984467 -2.099411 -0.8013681 5.9422064 4.0586987 2.2318802 -2.2513502 -1.2744604 0.7024075 4.8936963 2.2513301 -3.4443579 2.0044708 -4.78159 8.542663 -3.3258793 1.1580485 -0.38511425 -1.4500091 1.6089599 -0.9034333 3.1995661 -0.44824958 0.9345017 -2.9869328 -1.735928 0.8862376 -7.4867153 -3.7016954 -0.023676757 2.2214339 2.2852898 -3.4281702 -4.9587336 -1.1575526 3.5975885 -3.4113975 2.2784991 -0.4185201 -0.9562248 3.3558583 -3.2739012 0.50515234 -0.5964265 3.2055106 5.2480783 1.198456 2.4660645 0.30218852 -0.75637734 4.8025966 -6.6816425 5.4171968 1.6021134 -1.28693 5.930923 2.2473447 2.3212376 -7.8373766 1.1343955 4.820825 2.5133932 1.232978 2.8424244 6.0149937 5.9063954 -3.5840607 -0.46066618 -1.0531237 3.8445048 -0.3543254 -5.6987977 -2.8917184 1.95174 -3.0558152 0.4734686 -4.4672885 -2.0737534 -5.44327 2.528342 3.1655693 -2.5633652 2.1857953 3.4453416 3.2671545 -2.5938876 -3.2385094 1.1705028 -3.8465695 -3.2192008 -5.3229346 -0.12924294 1.5259045 2.0704226 -2.8595252 -1.1595678 0.39316136 3.3529387 -0.26186085 1.7965511 -1.8251467 -1.8794434 -1.3094141 5.4831257 -0.25574157 1.3810881 -0.3576366 2.834987 -3.7758055 -0.48063704 2.7277198 -0.74994946 -4.1057487 1.9303777 -0.43535858 1.0898935 3.5615654 2.7951024 3.0162318 -3.477778 0.90367615 -0.025810093 3.261268 -1.9740534 1.3396884 2.4695415 2.3183947 -0.13944438 3.0551233 4.4109635 1.0677338 2.5951827 2.8369637 -2.0097604 1.128659 2.9867373 0.5466373 -0.24102527 -2.6410391 -2.9425256 1.7865556 1.1806808 0.79234064 -1.4172854 -0.39855412 1.2133217 3.4484375 -1.6879131 -3.1696534 -0.43501815 -0.012733638 -3.8404586 0.10212088 0.3701291 0.49910232 2.1005158 -0.057229534 -0.20684868 3.768641 -3.7344584 2.6915436 2.5155704 0.5149265 0.0037734061 -0.39391515 -5.8118834 -2.641085 -0.5298542 -2.72603 0.7511944 -4.3604403 -0.63831925 1.1141821 3.5935473 -1.8510103 -2.9165032 -0.008433014 2.2613688 1.1794367 0.541771 -0.22561248 3.1823175 2.7402442 -1.9185835 1.8518511 -1.3874804 -4.982246 1.1824499 -4.5734777 -0.70157206 -5.6596856 -2.2371044 1.0208176 -0.24956778 2.1353319 0.13609742 -0.44973 -0.55986804 -1.7942505 7.0314274 1.6100903 -4.5010767 -0.7920239 1.921634 -1.1683353 -3.1254025 -8.452974 -0.24035743 -1.5861186 0.8342887 0.32138845 -5.2806497 -5.45173 0.56132555 4.251651 2.8622875 2.0149844 0.29118538 6.02504 1.4481809 -3.034645 -7.8548145 1.0370111 -1.3539771 -0.38398162 3.462967	Dauca-4,7-diene is a carbobicylic compound that is (8aS)-1,2,3,3a,4,5,8,8a-octahydroazulene substituted by a propan-2-ylidene, methyl and methyl groups at positions 1, 3aR and 6, respectively. It has a role as an Aspergillus metabolite. It is a sesquiterpene, a carbocyclic compound and a polycyclic olefin.
46878537	-3.7177632 11.284459 5.4110103 -3.9572608 -4.3996825 -26.78444 2.178894 -0.45773685 13.381234 6.3377857 3.1044066 -6.7509828 -10.715199 4.7716646 4.059825 -1.672354 7.016139 -10.642281 -29.952374 15.35672 -9.229638 -24.692808 -16.267424 -8.105866 -10.002798 4.496614 7.0369706 10.250228 1.6157753 -11.13619 3.9355464 -7.770367 2.2072926 12.995137 20.59171 2.9875875 -7.036172 14.411427 1.4370024 2.2595112 -14.649133 7.6045766 1.516782 0.07384835 -5.88485 0.34388515 -1.0944605 10.056342 -6.097504 25.546484 13.314247 -3.4808564 13.45312 5.524302 18.643383 1.8929102 -2.119679 16.295946 -4.676978 -3.7450314 9.865188 -10.688997 3.9277072 11.281128 -9.867186 -0.49215484 10.243701 4.6396375 -0.00730112 -9.400348 1.9464943 6.787383 -17.513927 2.9866288 -0.93064475 -6.852107 -21.187992 13.149353 1.4338844 4.641431 -15.099563 -12.317959 -7.089267 5.017281 9.029628 -6.73279 11.460867 5.0871634 13.045082 -1.9948311 -1.4519453 -0.76120716 -0.74401 8.026802 -3.566204 0.88651973 12.643409 2.432517 -3.7498567 -5.8817964 14.482234 -2.4304297 -19.262384 -4.281147 10.432783 1.9994676 -5.5613117 2.5176244 1.7885205 9.612938 -10.453359 4.3847284 1.6880441 -1.2747862 20.678154 -12.0858755 -5.948829 8.302895 14.290867 10.528108 9.960364 3.9014459 -15.491523 -5.5248213 11.273943 -23.056349 20.707037 15.563078 -14.934467 11.690241 0.90251213 9.557925 -22.099304 21.633911 28.809052 2.585747 4.554395 -4.1491213 27.204094 17.054123 -8.315528 -2.0450077 3.145066 8.810303 28.078293 -15.615742 -9.236354 21.765665 -13.617925 1.3438326 6.6854157 7.527837 -16.567846 5.698534 4.361177 6.436798 24.98682 14.323963 25.660793 -6.8604655 -24.992363 -0.93373317 -13.379986 -2.4426835 5.78467 -5.50589 35.036724 9.321418 -16.969519 1.6168997 9.583275 14.699416 12.725936 -3.2331004 -5.230871 1.2491705 23.408741 21.933409 -4.9305687 -4.3562255 -11.954954 0.51221687 -15.138299 4.5461564 2.600621 -2.5917833 1.1982181 -7.183514 7.0307565 0.94344616 12.186471 8.982854 5.2274566 5.607085 1.9129841 10.327607 7.179303 3.091403 3.9762642 1.6147035 -1.3364446 -0.2549946 8.067117 17.085957 7.4998817 -1.8723297 1.4509971 -1.0915067 1.5311917 9.703674 6.1855745 -3.31291 -8.769483 -2.5556097 -3.6291487 10.920638 -6.0279703 -1.9669777 8.843252 -5.2108793 -0.2748123 1.7477976 -4.227767 15.046346 -10.594721 -11.018136 -11.576181 7.769552 1.1445919 9.038197 0.7103573 4.2237134 1.1619484 0.50512886 0.5669657 -0.2451902 12.32295 -0.17691824 -19.222364 -11.329088 -0.93644553 -0.3293605 -2.1776824 -4.2888365 12.400875 0.5876255 0.40461928 -7.0009055 -5.9123526 -1.6266373 8.341501 5.5955772 -7.4712305 9.381291 6.2171073 9.405656 2.5529144 -17.134832 -6.663686 4.2959146 -7.459872 -9.346798 3.1113188 -1.3123113 2.3147686 -4.052644 9.148141 7.3961368 15.540434 -6.116512 2.4984658 2.1408908 0.20467065 3.2083378 20.269884 18.275995 -2.732353 -8.959358 7.5162964 8.392183 -1.8625996 -0.645255 3.5496864 1.3528402 13.90715 -11.644371 -8.468718 -2.9929726 15.648177 3.4711192 12.007913 -12.082137 26.222673 -5.567443 2.647412 -24.623568 -5.0261664 -5.270133 12.895475 7.8805413	Alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-) is a monocarboxylic acid anion that is the conjugate base of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine arising from deprotonation of the carboxylic acid function of the alpha-N-acetylneuraminyl residue. It is a monocarboxylic acid anion, an anionic ganglioside and a N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactoside(1-). It is a conjugate base of an alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine.
135398564	6.399643 14.291094 0.08334039 1.01282 2.0529697 -14.321732 0.6543838 11.478123 10.618475 3.7777483 8.193593 -7.668201 -3.0049102 12.564435 1.5683202 -4.86063 3.065706 1.1881208 -19.797237 8.557093 -11.749338 -11.383854 -11.5459385 -4.956161 -10.976795 0.3375105 -1.7467082 9.470654 -3.1069353 -7.1560507 -2.5145998 -1.1998134 4.192815 8.872396 14.121421 4.280411 2.1375604 7.1831937 -2.458971 -3.2510805 -5.705381 3.478526 -1.6935399 -7.0336165 -7.453843 3.1371505 5.8267503 -0.04443094 -0.02202177 -1.2811208 13.888655 -6.110622 6.570008 6.459837 8.474851 -6.545783 -2.1386945 -5.641582 -10.998711 -5.118634 2.9205685 -1.1418707 3.0311253 6.965092 -2.1014702 0.6082857 2.506804 4.5728064 4.6334753 -2.4732988 2.1021345 4.401331 -12.30999 1.0148821 -0.73017013 -0.8736323 -12.610271 8.290048 5.890748 4.3177023 -3.119489 -11.059106 0.65523726 1.4817207 -4.4595156 -1.1932564 10.904488 5.2947893 7.656965 -6.129804 -2.9237 -0.27586943 2.5561354 -0.89805806 -8.743836 3.552157 10.33675 -3.4411237 4.4322515 -0.9610108 5.342097 2.74229 -11.387961 -1.8963906 2.713383 -2.3542695 3.8813922 -3.6284113 3.337221 10.276042 -10.727115 -4.1662364 -1.6694213 -1.323035 16.446522 -0.5227347 -0.23973222 -4.15517 11.0173235 6.1368995 12.342684 -1.7890176 -22.178137 -1.5082067 8.310103 -12.897082 17.437374 8.635848 -0.057106584 11.793997 6.108584 2.0448015 -15.00831 9.813408 18.986782 1.9529953 12.6199255 -0.011396229 12.332103 12.689763 2.526039 -4.955115 -0.6480584 9.565194 16.316359 -3.8493824 -1.1806424 18.240911 -11.183259 1.0976846 9.55123 5.9316044 -21.284132 -4.6273613 -0.39219958 2.747818 14.375292 10.401157 8.161124 -6.483051 -5.7186294 2.0403385 -16.99884 -3.6985533 3.9770317 -11.464303 16.857647 5.041925 -11.531664 -2.7770112 5.2306175 5.4171042 8.387276 -7.737453 -0.58169854 -4.1516323 12.665311 4.8718295 10.702034 3.8421936 -3.8434608 0.7366322 -3.6883993 -3.1651216 4.8138065 -5.477954 1.24347 -1.7574317 3.380172 -4.527211 9.1746855 8.890701 1.5093437 -0.84318703 -8.632493 4.284694 3.3869534 -5.639829 -7.163765 -0.6796041 -4.913471 -7.9026413 8.227634 10.505569 7.681241 7.1011624 0.8879242 -3.5808754 9.0461855 8.938908 2.0787344 2.792166 -2.3808258 5.809625 -0.7406851 3.5390637 3.258309 5.3650584 5.0336857 -1.4281387 -4.1001673 -12.497789 -4.830046 2.4336104 -7.398048 -10.456771 -1.592429 -7.3243093 1.858671 -5.2691975 -2.1150506 7.196489 0.9868084 0.61985826 -2.1234858 -1.8394326 10.895957 -4.5667715 0.3682834 -3.4149752 4.233369 -6.9386106 -3.6304972 -4.444128 7.995132 -1.3499949 3.3871605 -0.4600409 2.4409533 -0.5741874 6.9291267 2.0644245 3.447341 2.3279078 0.33529982 7.3369703 0.21285233 -13.452398 -2.476378 -1.667875 -1.1605178 -3.1550028 -2.7591763 0.5317631 0.762939 -3.0252993 -0.075759634 0.65410304 3.2987518 -1.6531464 2.3030722 5.934139 6.585254 -4.396358 13.570585 5.271377 5.196571 -10.424988 0.73481435 1.79629 4.1597834 -9.428784 -7.6331034 0.31685776 5.336653 -9.844659 -1.6621025 -5.05982 3.174966 -3.4247327 3.4424207 -2.1495335 10.890999 -6.1037493 2.6661494 -6.4250007 -5.7667065 3.90595 2.6807845 5.4478354	8-oxo-dGTP(4-) is a 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 8-oxo-dGTP arising from deprotonation of the triphosphate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-oxo-dGTP(3-).
123727	2.4759269 12.578513 -0.70632946 1.2210746 5.2883363 -16.219345 -1.7749059 7.2816978 7.2474236 5.16795 4.8663087 -8.367357 -4.7628717 9.033579 0.81729424 -2.4683867 4.0202174 -0.72784406 -19.348042 8.897492 -6.855455 -8.551234 -10.260485 -4.0787144 -7.881931 2.0821574 -2.6735666 7.514692 -2.1142824 -7.077497 -0.008855194 1.3448635 2.7082114 6.650804 12.014972 0.90439606 0.66102517 6.9648533 0.29138094 -4.090016 -5.7462363 4.771905 -2.734396 -3.3100955 -9.845704 0.041087843 3.0946138 1.8209673 0.0017417967 5.803675 9.075401 -2.259076 4.8490844 3.9343092 8.074839 -3.3178089 -2.214069 -2.2816591 -6.4252543 -6.3020496 2.349928 -4.339635 6.362643 6.7618513 -4.6602798 0.21693304 2.1468782 2.3861015 2.793289 0.10059273 2.3984935 4.6145425 -11.253586 4.983672 -0.7093102 0.6084408 -10.781068 9.61322 2.0964522 3.9037292 -3.851942 -6.9891586 -1.0061235 2.3658874 -1.5045547 -0.9070823 8.875986 4.6299367 8.786907 -5.903736 -2.865824 -3.0867972 2.7595594 0.81546664 -5.2271805 -1.0078301 7.9031353 -2.6713128 3.3159194 0.16704011 5.18998 3.9950395 -9.734276 -1.1169382 2.9408982 -0.88212067 4.810236 -1.2413497 3.2761278 9.985537 -8.504127 -1.879089 -3.7941582 -1.4580004 12.678903 -3.2059016 -1.0698122 -0.59401184 8.316066 5.8577456 9.201403 -0.4703973 -16.540485 -0.29518825 5.783422 -11.515554 16.037584 8.964319 -3.3746943 11.342504 4.8478103 2.5830157 -9.929098 10.5701885 18.062153 1.084305 7.4039454 1.6463221 12.23201 10.230956 -0.038420334 -1.6926616 1.4884021 5.722768 17.176289 -6.284053 -4.543157 17.533468 -12.829622 3.2929335 11.767384 1.4204143 -13.744132 -0.077090524 -3.6303794 7.1891866 14.058218 11.032714 11.862032 -6.8932405 -7.6822987 -1.8025875 -14.6271715 -3.1569 4.3462167 -6.982553 21.762774 5.154294 -6.9296036 -1.5344062 6.612025 4.543207 8.9555 -4.732529 -0.1761306 -3.2629461 13.138245 3.9333215 2.1400766 1.5875504 -3.6914103 -0.20475614 -4.8724685 -3.8209088 7.2152934 -0.5066067 2.67744 -4.992658 2.128083 -4.075913 9.867251 4.2108536 2.5726242 -0.41351104 -3.94176 6.6463833 1.4059082 -2.3085783 -3.497957 -0.8807387 -5.187332 -6.6072335 6.2395225 9.059761 6.3088913 2.939341 -0.50439984 -3.275102 4.893003 7.012462 1.7398057 1.5284753 -2.506925 3.022795 -2.356938 6.703227 -0.632317 5.1540008 5.48158 -3.3277102 -3.115617 -10.71267 -3.2148314 4.021063 -7.379791 -7.9553466 -6.509598 -2.567553 2.5821953 -2.4326267 1.6439698 6.53469 -0.800444 1.7531364 -4.149308 0.395841 10.402941 -1.2508938 -3.8409736 -4.1133084 2.0673373 -3.5640554 -2.9368331 -1.3390224 6.3829103 -2.1286778 1.0492756 -4.839131 0.13684581 -0.8907874 5.7124815 4.344049 2.3222647 2.4012702 2.298245 7.9578657 -1.101526 -13.637064 -4.495984 -0.46518344 -2.6664762 -2.659686 -1.8516474 0.44518518 4.8331513 -4.2965302 3.9117932 1.6459799 2.057146 -0.5408518 -0.38722247 4.872597 5.792161 -5.28801 13.680969 8.639383 1.3671396 -10.046437 0.6005988 3.7365036 4.3769827 -8.404554 -4.349221 -0.82891554 5.9619246 -9.262339 0.06414451 -5.4633956 4.3045716 -1.7737349 2.635409 -5.3258734 10.739032 -4.3683605 3.274484 -8.384018 -4.1740785 1.672041 2.1527855 5.338601	CDP-ethanolamine is a phosphoethanolamine consisting of ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen. It has a role as a mouse metabolite. It is a member of nucleotide-(amino alcohol)s and a phosphoethanolamine. It is a conjugate acid of a CDP-ethanolamine(1-).
9898642	3.0695925 7.674564 4.028381 -13.648019 3.1364446 -9.661627 -5.15822 9.756578 -10.006427 4.9663577 9.840037 -15.74768 0.30223358 -5.511828 -3.610554 -6.491789 -4.121071 7.3224287 -16.282866 -0.46497393 -11.657824 -8.150401 -0.1975007 -22.221073 -3.537634 13.901756 2.097152 11.882909 -9.458159 -10.671139 3.0834596 -9.577058 -1.9877839 10.505593 10.98223 10.430706 -9.623923 23.22421 -5.0701456 12.953731 -5.138893 -15.852423 -1.21523 -3.549999 -16.264553 -0.38516396 -4.9206796 7.2446356 -1.5225875 13.2303915 11.744211 6.614013 9.685099 9.152051 8.707936 -11.194208 5.0649195 -0.4792297 0.56804425 -5.4473996 -3.1857984 -18.888617 5.443989 20.926624 9.649196 0.94641364 -0.2041446 -2.3119168 2.8329322 -2.291181 -1.2735528 -2.209954 -7.8711896 9.587776 -4.9455657 0.47821528 -1.6949255 8.751408 1.6161355 2.5822651 -12.839317 -4.3350306 0.9688298 12.061028 4.9104085 -2.4907997 7.6155505 6.1169953 21.180788 -8.1538925 4.3397636 9.399048 7.677843 -1.4048202 3.2641227 0.5297876 1.6133889 1.0527786 7.287868 13.2365675 9.44801 8.574446 -8.874519 -2.2917151 -12.619132 6.5902414 1.0584259 6.0857916 5.170072 14.498098 -8.6665745 7.7069163 -13.038352 -3.1502042 3.7476847 -3.5186162 -3.381002 7.653498 10.304101 16.304033 18.224201 8.010539 -14.060564 -0.82118833 6.1903725 -21.949116 11.868406 18.943352 1.6895422 9.451927 19.00334 -9.008619 -7.367047 8.4414015 12.015603 -5.290276 6.2803373 3.9860795 23.924938 -2.535815 -11.921636 1.4392447 1.9748154 9.384101 19.436584 -25.122112 -8.248994 17.752813 -13.292816 2.911447 5.7061744 -0.19158761 -12.071787 6.07034 -8.44724 5.6502266 10.803683 17.248203 24.360191 -1.4626201 -16.323578 2.542027 -10.456358 -13.061016 12.732154 2.7944672 11.896386 13.371696 -7.3576083 12.823423 6.1741796 16.117064 -1.9736023 0.15160736 -5.51481 -1.081348 24.297783 11.878705 -22.35095 -24.673666 1.3693871 1.745041 -8.860408 4.546812 12.655333 7.466769 -2.1917813 0.82654214 10.12662 16.035395 4.7308483 20.763039 -5.7457623 -1.5038109 -0.61659944 2.6962886 1.0628496 12.106117 8.440846 1.6503708 -10.267135 -1.3345242 6.4441833 6.420627 3.71639 -13.178523 0.404186 1.2455325 0.41524935 1.2459219 -4.7095995 -2.2339928 8.383857 -13.495851 -0.5177736 0.8004019 -13.275505 -2.312728 14.22031 -6.944471 -5.7731466 9.480165 -7.5007114 8.440114 -29.494665 3.1945288 -8.652734 1.3967011 -12.56593 13.883731 -0.9418001 2.6833272 -10.469465 -6.8348737 2.5405102 -0.6535063 17.533682 2.090436 -7.987311 2.2560468 -1.0840352 -5.9098215 6.4246397 -4.477863 8.642422 6.346186 3.6081834 -5.512212 -7.200285 12.744429 10.766435 -0.7013185 -1.6045998 5.3520246 2.2936015 -6.3673472 10.13326 -12.117207 -11.427893 -5.986468 3.4025223 -9.958129 -1.1763724 -6.875603 9.362625 0.0636186 1.6782494 -10.162432 14.493617 -6.443931 -7.5071535 -7.1506 0.1737732 3.297926 3.6814668 18.430489 -7.7248755 -7.631874 11.808267 -6.1432366 -8.61239 -1.3888901 -3.7211027 -2.8338451 17.147707 6.1601486 1.4574803 0.18773568 12.14848 9.510214 14.763203 3.5865679 12.169914 -2.786455 4.718329 -14.829 7.74497 -0.29926258 8.28067 9.247763	N-octadecanoyl-4-hydroxysphinganine is a phytoceramide in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It is a N-acylphytosphingosine and a N-stearoyl-sphingoid base.
6540298	-2.3271275 9.6331835 5.842348 -0.016983446 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207424 1.081895 -1.138479 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.5018766 17.737724 0.6898061 -5.2229047 11.170491 -4.5837936 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.9962612 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348856 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058991 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.3583045 11.021786 -0.6258317 -16.698606 -0.21127224 12.198044 5.784292 0.05041629 3.8765004 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976499 18.285799 26.465324 6.083322 7.5749354 -4.065649 17.140242 16.221907 -10.916313 0.7550254 5.993005 4.4381948 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.432088 12.275759 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.7760358 -9.642932 -0.6868724 7.0062685 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962124 14.1577635 13.696691 -2.9476357 -0.7403699 -13.8894005 2.8463151 -12.124667 -0.4190532 1.3232124 -5.3204403 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199406 -1.0915827 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064312 10.499933 2.9981654 -2.3677127 -10.28207 -4.9093747 -6.983574 9.550984 -2.3309734 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394156 3.0199468 4.5219154 3.552534 -3.9329987 0.7862262 14.385743 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.5699902 3.8585746 3.9902978 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430035 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.2677956 0.45074916 19.158459 18.623842 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264684 -0.63363445 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-beta-D-Glcp is a glucotriose consisting of two alpha-D-glucose residues and a beta-D-glucose at the reducing end joined in sequence by (1->4) glycosidic linkages. It is a glucotriose and a D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-beta-D-Glcp.
56833754	0.73240274 7.1640415 -0.2902558 -2.7808154 -5.7464123 -11.782784 -5.618314 -0.16029328 10.570372 8.24905 7.098575 -9.276039 -5.915301 18.418526 6.9658637 -3.2322426 15.163361 -6.4070334 -21.821472 8.898213 -4.4218183 -21.581203 -11.610343 -0.8467108 -9.10278 1.4590963 -0.49060684 14.397159 -0.8733894 -11.086387 1.7317159 -1.5595942 0.35270482 9.350805 14.508476 2.6773207 -3.558114 9.469989 -5.6334076 0.11563691 -8.160067 6.94038 13.132301 -6.2733173 -3.3774788 -2.9788291 0.9570953 1.3175116 -1.6044736 11.852057 11.165179 -8.177313 9.970592 2.788795 6.721033 9.239722 -3.1050131 7.1558437 -3.1527689 -2.2648077 8.915806 -7.4040403 -5.598394 12.573898 -7.9532313 -3.7395065 5.7358847 8.602933 -1.8179711 -4.054056 -3.4969304 2.6738062 -11.683382 -0.4235038 4.4204855 -7.090787 -7.076754 14.388264 5.398355 9.695285 -3.9624252 -5.2112346 -1.7962155 8.513164 4.30459 -3.6952672 5.401591 -4.3573747 12.477049 -5.9195914 0.7108646 -1.122609 -2.7083862 2.4079328 -1.1289741 4.111682 5.764019 7.6327534 -8.500569 -4.59512 2.7641559 -12.179467 -11.874285 1.041821 9.30936 6.554083 -3.4668694 -9.289674 -1.0006258 7.169128 -11.379581 6.119994 0.8326528 -4.2666755 13.515783 -6.999441 -0.5469496 -2.022867 9.521159 12.829485 8.759063 2.7472231 -8.781003 -3.0649683 12.326068 -20.042707 14.940532 4.9480753 -7.236052 10.9817705 3.783689 2.7728314 -12.864413 6.824469 21.157259 8.805977 4.652699 1.2719767 16.216953 17.101456 -9.465303 -1.0788575 -0.034588724 5.2531633 14.80029 -11.552142 -10.828867 8.365118 -10.580417 -1.0931015 2.76292 -3.7901125 -16.662622 4.20719 3.0856113 0.27415103 11.913983 7.8099313 13.569126 -7.7935443 -9.262228 4.644755 -7.781307 -4.605455 -3.4871066 0.18908443 19.427399 5.674016 -12.445942 -5.363223 6.722753 11.510572 4.272939 -1.1278652 -3.0348098 -3.234588 5.3011303 11.11856 -2.4318914 2.6417186 -6.592268 4.0334053 -12.877414 -2.9589345 4.9808025 -3.4334505 -10.791473 4.1667123 2.1235464 -0.1598453 10.713494 6.0413504 3.5949612 -1.5423509 4.01589 2.172951 8.880471 -1.3469055 1.1726238 2.5941308 1.9078642 -4.6314583 6.1609864 15.080875 3.0172284 3.8932233 5.6918244 -3.0417793 6.025187 9.068213 1.8600295 2.7952032 -8.769615 -7.5052414 1.419683 3.8116562 -2.012224 1.5956253 2.5927637 -2.0252323 3.3545332 -7.042078 -5.5280046 3.3447363 -3.067462 -13.044919 -1.9375436 2.7380362 5.5004973 3.7122557 1.0976914 6.034705 5.4559803 -7.464725 0.34579262 1.9246644 7.683894 -2.2159314 -7.345684 -12.614856 -6.169769 -0.78230506 -6.903025 1.0007106 -1.2456336 -2.921919 1.8832632 2.9985769 -4.195264 -7.656055 2.3889968 5.539259 -6.312125 0.39576173 2.3676708 9.733043 5.798725 -8.423901 1.1806321 -0.5051353 -10.198991 -4.313133 -6.1954875 2.10801 -4.8350005 -5.950915 6.119486 2.5791285 5.3280845 -4.6231155 4.669981 -1.3147231 -2.7117963 15.114183 11.042836 3.957941 0.59239453 5.2723284 2.601256 -3.0551836 -13.315728 -4.295127 -0.6439425 2.918676 6.3767614 -9.29664 -10.71658 2.189477 14.507463 5.4053206 7.316649 -1.6471844 22.170773 4.0970387 -2.8968725 -17.787968 3.5336266 -4.6617184 4.8169565 10.088729	2-hydroxy-(22-27)-hexanorcucurbita-1,5,16-triene-3,11,20-trione 2-O-beta-D-glucopyranoside is a triterpenoid saponin of the class of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin and a methyl ketone.
5319	-1.8254734 5.1814227 -3.2057264 -3.1160138 3.1473267 -9.063857 -6.5904307 4.458079 -4.897416 3.3308873 5.853287 -5.036361 0.44088548 2.9320216 3.9044867 -3.8533344 0.80577236 0.31642562 -8.466695 4.281436 -5.5421677 -1.5106897 -0.04306031 -5.4844685 1.4441452 -1.7908751 -0.13933647 4.7987804 -3.575697 -4.8810754 -2.4461117 -1.643125 1.8835539 4.594424 -1.414736 5.6552124 2.5648625 2.6429887 0.5984652 0.23870653 -2.4233453 3.1624315 2.64709 -0.7757949 -4.818394 -2.518323 7.4706182 -3.8340113 -3.351744 4.0223374 6.059167 2.2158651 3.8246157 2.442006 -2.626135 -0.415576 -3.8572307 -4.367337 -5.2576065 -1.0964073 2.164188 0.5626834 0.8639976 -0.50000536 -4.260779 3.691712 -0.10125403 1.0580063 -1.4436071 3.4674768 1.3529224 1.4555568 -2.72383 1.3749535 -2.7586195 -1.2170768 -4.977387 4.6117687 6.201937 8.582114 2.4671507 -4.274342 0.48217076 1.5155947 -2.3983848 -2.2342663 -0.53516364 -0.75469077 5.9972663 -0.11604327 -1.3614086 -6.087963 -2.1436765 3.3366017 0.1738063 0.61480886 2.980136 -3.1051722 -7.5924034 0.6492807 -4.5786524 -1.1151841 -5.2871394 -0.968638 3.4378834 0.07630272 -0.18833828 -5.4086704 2.1500328 1.5339904 -5.833288 -3.95419 -3.342208 -2.7232447 5.553936 -1.9481401 5.725546 2.7518933 -1.4867783 7.0711436 1.3748724 -2.9296584 -4.524332 -3.1386733 7.551236 -3.4859104 5.9035807 3.8659844 0.9674261 2.2412503 6.369406 0.8368218 -5.461101 4.306616 3.6236997 1.1696955 -1.8784165 -5.8824134 0.5732674 4.3305273 -1.346222 -1.1148975 0.2931931 2.1416636 10.01457 -4.3392634 -2.3974483 3.2459252 -5.8173275 0.56439763 10.2185 -6.526732 -6.429006 0.37611234 -1.6542121 -0.2264202 2.7349772 -1.7659988 1.2951728 -6.5499077 -0.55619955 -2.577092 -4.8934774 -0.73005134 5.2544966 -3.5843232 9.591944 3.557204 -4.5617642 -4.6240897 0.7133292 -2.7157657 6.5980625 0.17459184 3.5463362 -2.6317964 5.524435 0.7880106 -4.9100986 -1.5904201 7.321017 1.6324021 -4.0159316 -0.76462156 3.4285529 3.4102106 -5.857627 2.281975 -0.6861522 0.26444358 8.506452 -1.8307958 0.6961417 -1.4024363 -5.559974 -3.100031 4.3855996 0.49300906 -0.70090365 -2.1224015 -1.6832373 -11.876881 2.325738 4.256556 1.1452688 2.6752427 2.347677 -1.1694305 7.622274 4.70326 -2.4309165 7.3699794 1.4560534 2.653483 4.867615 2.3088284 -2.788972 2.2404447 -2.1127665 -3.1384444 1.1216886 -7.8078203 -8.110379 -1.8594329 -5.3994823 0.14396724 5.7178097 -1.1724799 1.8812561 -1.2930863 1.0258796 10.118104 0.34768355 -0.8084765 -1.9790044 1.9324081 -1.3836528 -0.080381304 0.848348 -1.1228985 0.9607568 -3.034405 -2.8006363 0.57760483 -3.5488439 -3.022247 5.5041513 -1.4081137 -4.2755256 2.776712 1.6682864 6.284833 4.6536694 -0.55348784 -6.252163 0.72262645 3.214178 -2.7121649 1.110738 -5.699839 -0.37524176 -2.7168684 -3.5960925 4.0033703 -3.903804 -3.1770668 -2.0077028 3.6973357 0.42338115 5.26237 1.574913 -1.0888276 2.0889466 7.667198 9.238728 -5.66381 2.8465514 4.2981973 1.4962287 0.098931685 -6.574127 -6.885112 -2.6277244 7.5343804 4.3700304 -3.9716039 6.5468574 -0.720769 4.0148115 -1.9063156 4.991729 -0.87365043 5.328539 -2.8540466 0.6911687 -4.203568 1.3386818 1.6315668 1.6819319 3.6081035	Sulfabenzamide is a sulfonamide containing a benzamido substituent on nitrogen. An antibacterial/antimicrobial, it is often used in conjunction with sulfathiazole and sulfacetamide as a topical, intravaginal antibacterial preparation. It has a role as an antibacterial drug and an antimicrobial drug. It is a sulfonamide, a member of benzenes and a sulfonamide antibiotic.
9465	-1.0240008 3.3846824 -2.1596153 -2.0426102 0.73571914 -4.578841 -3.6157553 2.1540425 -2.875458 0.9375683 2.4125142 -4.0835166 -0.034972988 2.8473725 -0.43548667 -1.9299603 0.65557486 -0.117066056 -7.0013056 3.8452303 -4.5447826 -2.3446236 -0.9132247 -3.8775811 -0.44185838 0.12969318 0.062101603 1.598054 -0.47837502 -2.4376636 -0.55549693 -0.53368336 2.488563 2.2372441 0.0037233494 2.3607907 2.3471081 1.6876882 -0.17517759 1.6104467 -2.5905728 1.0203537 1.0880992 -2.1289146 -4.1648693 -1.0499141 2.1039875 -0.89909285 -1.636817 1.8307241 3.3875446 1.8622497 0.39824075 1.9184203 -0.9651822 -0.075793825 -0.13155746 -2.902554 -2.3693097 -1.2999461 -0.5210024 -0.7372439 1.9717791 2.1786814 -2.055222 2.9571514 0.61270845 0.67249554 -0.58177495 2.5665221 -0.016725361 3.1460867 -1.6727533 -0.27668655 -1.6969157 -0.67788005 -0.49940103 2.4825904 2.8890278 3.9098692 -0.085645884 -2.0694118 0.29857433 0.47327343 0.1926687 -2.1690774 1.0057309 0.53489876 4.391661 -0.17102224 -1.5438095 -3.5029867 -0.30015397 0.9662435 -0.17042048 1.2865608 0.09408893 -0.62276065 -4.843301 0.65898967 0.6324819 -0.75095594 -2.565688 -2.6084046 0.6382587 0.44309437 0.6028477 -0.39098755 0.06268107 -0.00077947974 -0.7826575 -2.7237365 -2.464331 -1.3286334 1.567623 -2.7753139 2.8575668 2.2145672 0.8690176 3.3653078 0.6727403 -1.1536666 -4.1301656 -0.24786204 2.7572494 -2.3271308 3.318055 4.073135 0.23839502 -0.35144958 5.6910453 0.7570196 -5.0172286 2.1978307 5.333626 1.642526 -1.7468332 -2.340039 2.9452198 1.2176895 -0.7516482 0.90703744 0.7849339 3.372196 6.607784 -6.0865493 -1.958225 1.790931 -3.8778288 1.6284359 4.2634916 -3.505575 -5.881565 1.9313198 -1.1744792 0.56424254 4.5198264 1.7203221 0.8498496 -3.4782434 -1.7847844 -0.8444482 -1.502575 -2.8132067 1.4816422 -3.3599987 7.412531 1.3648125 -1.1104664 -0.9495214 -1.3794279 -0.09480244 4.6039724 -0.7574771 2.1874077 -2.8268921 6.2006288 0.6063195 -4.480966 -3.0242145 6.0486193 -0.8203639 -3.9219847 -0.91914076 4.8460298 1.996502 -4.3387055 0.4192035 1.1965697 1.0542387 5.491685 0.7772734 0.31066805 -3.9063327 -2.8169062 -0.79693305 1.0361149 0.4367802 -0.6015219 -0.8273516 -0.91549194 -3.978919 0.64995134 0.678571 0.2448705 0.2902645 0.8229083 -1.0936707 4.5941777 1.857425 -0.31185627 4.0368896 0.9690552 1.627828 3.8472404 1.1296436 -3.6713963 1.241504 0.48318255 -1.8398087 0.57181835 -2.1596177 -4.1456275 0.20710717 -6.1122704 0.5149924 0.67966706 -0.30532864 -0.45415288 0.31827292 1.4274328 6.1824636 -0.32687017 -2.0447326 -0.65018815 0.92120826 -0.5375338 0.74679613 0.8260312 -0.6011487 0.5353154 -2.1417665 -1.7254277 1.8045602 -0.019529486 -2.525402 1.286552 -0.1584687 -3.4121127 1.4574815 2.0347729 3.8943832 1.3421206 0.09728582 -3.7116873 0.19915637 3.4790704 -4.062045 1.556362 -2.4827025 -1.7949702 -2.4222553 -1.9240334 1.7622116 -2.5463362 -1.3831398 1.1347651 0.49580637 1.2053053 0.5083126 0.7451601 -0.015170917 1.8957356 4.425581 6.4968324 -2.2391334 0.7860731 1.6779686 -1.2573624 -1.4081328 -4.6076894 -3.181472 -2.5311732 3.7322838 2.8579485 -1.834207 2.2756321 -0.5178445 2.5089586 -0.6139766 3.697237 -0.12931234 3.9857364 -2.2800047 0.23297888 -3.6987314 1.122662 1.6262498 1.4504114 3.2110138	2-fluorophenylalanine is a phenylalanine derivative in which the hydrogen at position 2 on the benzene ring is replaced by a fluoro group. It is a phenylalanine derivative, a non-proteinogenic alpha-amino acid and a member of monofluorobenzenes.
25202651	3.2279856 3.120298 1.8737276 -3.9846587 1.6586984 -4.4531245 -1.7582412 5.1359477 -2.436761 2.9987805 3.0861492 -7.531036 -0.726957 -2.204052 -1.9300634 -5.264542 -1.2977009 2.884957 -8.442431 -0.3073931 -4.8850555 -5.00714 -2.6060824 -9.890208 -2.6211274 7.481298 0.89491016 7.0742087 -3.7859423 -5.985545 0.057849318 -4.5893316 -0.021307062 5.4956837 6.10065 2.6024697 -4.9385295 11.323621 -1.3367039 5.866402 -3.6178591 -5.1219587 1.2826741 -0.8487263 -7.925946 0.50864935 -2.0891445 2.486213 -0.27894828 5.984596 5.3787184 2.047444 5.3662667 5.372202 4.708497 -4.244915 1.6823392 -1.694555 -0.40749288 -1.7444564 0.33911312 -8.212621 0.33899552 8.744929 4.2670407 -0.9596125 0.29186308 -0.16324341 3.32982 -3.3488364 0.16833939 -0.49974602 -4.714521 3.4435449 -1.1973542 -1.105492 -2.049073 4.7664094 -0.12159173 0.7644063 -4.876229 -3.4130814 -0.6848964 4.882301 2.0146585 -0.07754668 3.4386022 2.917216 7.440957 -4.9116917 1.4833913 6.5020123 3.8206167 -1.1045227 -0.29125023 -0.9807325 2.3765392 0.0097535625 3.6165152 4.3202205 4.177688 2.2345357 -5.6477737 -0.3215966 -5.957426 4.8166595 1.8941107 -0.11964087 3.1851194 7.5250134 -3.4619484 5.107624 -5.674726 -1.7094761 2.8787248 -1.3918889 0.3265829 1.6742566 5.4921165 7.973115 9.640493 2.4835873 -6.565181 -1.3828695 2.7545223 -12.473417 6.925358 7.904077 0.5641889 5.1900387 8.862149 -5.537211 -4.583884 4.909861 7.3776197 -0.6886953 5.074156 2.7300854 11.351265 1.3688171 -5.3011518 0.46337694 0.12906322 5.4830427 9.819748 -10.544933 -4.26445 9.486484 -6.0827985 1.952263 2.5785792 0.7548867 -6.6445117 1.1255125 -4.052502 3.2944493 6.5738463 8.581476 12.114923 -1.1310773 -10.4024515 1.667876 -5.220179 -6.4012046 6.0840826 -0.9344871 6.815609 7.7143707 -4.595732 5.7118144 3.0736732 6.660235 0.1347962 0.6244298 -2.6961012 -0.4475047 9.923798 5.5342665 -7.0551667 -9.670021 0.91560876 2.0458055 -4.3510094 0.8783643 5.52323 2.5718577 -1.5472761 -0.2459524 4.3334217 6.9002175 2.5462847 10.053796 -2.742458 1.1597714 -1.8461733 2.3494878 0.043030083 5.4413877 4.030151 1.099651 -6.2781734 -1.5151345 2.8381295 5.2333307 1.106433 -6.3194947 0.28191075 0.40893155 -0.49114528 1.5772736 -3.1266463 -1.4857682 2.8460386 -7.9017653 0.69216675 -0.62585557 -5.9074864 -2.9862137 5.759419 -3.1206517 -2.0845528 3.1688814 -4.3982706 5.1376815 -13.677974 -0.06394984 -4.54481 -0.2872061 -4.5973673 5.3228045 -0.53947544 1.1386372 -3.7283049 -3.6122856 0.46567488 0.98343533 10.695629 -0.35021213 -3.7352653 -0.3534281 -0.2015903 -2.746115 1.0563682 -1.3598384 3.3478796 1.9914236 3.3029068 -1.6551659 -3.0182335 4.3675494 5.6460733 0.30343795 -2.7528174 2.592314 1.6085005 0.27900055 5.312087 -7.3544583 -6.8052306 -5.2275176 0.94445634 -5.652265 0.07677795 -2.5634637 3.60818 -0.014944255 0.55061775 -5.1897426 7.0551505 -2.2894568 -4.5511136 -1.822254 3.6129072 2.2725363 2.3733969 8.297617 -1.4666462 -4.173206 4.391737 -2.8010232 -3.7470021 -1.7385832 -1.9428258 -2.7639923 7.1723166 0.8329523 0.26564568 -1.889729 7.074026 3.7678876 8.098186 1.9683561 6.722349 0.11650915 3.2180793 -7.1229987 3.9611282 -0.48636508 3.937794 5.6382613	(9R,10S)-9,10-epoxyoctadecanoate is a 9,10-epoxyoctadecanoate that is the conjugate base of (9R,10S)-9,10-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9R,10S)-9,10-epoxyoctadecanoic acid. It is an enantiomer of a (9S,10R)-epoxyoctadecanoate.
11115550	1.1215044 15.276535 -6.0614023 -3.2436604 -9.412541 -21.724289 -14.41296 -1.599853 6.40889 13.598359 6.1015887 -11.103321 -5.7201757 29.619316 8.146073 -0.5454953 12.76054 -6.6859035 -37.795406 19.58218 -12.464125 -24.521334 -14.526116 -5.836235 -16.907288 5.2301726 0.3194002 24.432547 0.36910096 -13.988905 7.022754 -8.201135 -2.1693878 16.817873 29.12633 1.9386942 -4.3740926 13.113117 -7.652262 -2.793557 -10.306748 10.829982 5.2789125 -7.0834994 -2.705987 -14.95873 2.222229 -1.4362354 2.877832 23.389252 17.249506 -11.342038 15.143568 -0.28294992 14.649537 3.4080336 -4.6013713 5.5898213 -8.196461 -2.1848955 5.977683 -13.100537 -3.8948808 21.470295 -6.2360373 -4.1761847 8.340376 15.608406 1.8429956 -10.790543 -1.1876899 9.613049 -20.032938 0.8185113 2.6036901 -8.457512 -23.00941 22.325275 6.7974234 16.535578 -14.926409 -3.724207 3.7819607 12.2745075 7.4354177 -12.977752 8.901023 -8.942864 25.93851 -11.294547 -5.612796 1.231597 3.2079072 2.5153413 -6.5590076 6.527832 4.112679 6.183348 0.31096998 -8.9944105 10.0646925 -15.369951 -18.110098 -2.5680764 15.444455 6.627154 -2.426293 -10.653985 -4.6570005 8.210151 -10.68779 -1.6481365 -5.79575 -4.6467824 20.234676 -10.510778 -0.20491432 7.3494086 15.411153 8.019147 10.701323 3.8171232 -10.210547 -2.5106633 13.704808 -33.65485 29.572903 10.625692 -16.26457 13.998808 12.65425 5.991997 -23.438543 16.946562 29.209349 5.7542276 6.4453454 5.145189 17.851156 22.913824 -6.899816 -2.2264853 -7.421449 4.6011233 20.722029 -14.300419 -8.618501 16.853912 -17.685032 1.1666205 4.545965 -0.9144231 -26.638153 8.304416 0.63847065 -0.050174296 20.75145 13.062345 18.002703 -14.087148 -23.652586 4.4776926 -8.562788 -5.9770875 5.6365576 -2.3936977 30.277529 16.477007 -19.295612 -3.065368 6.819995 20.201603 6.61193 4.4929867 -5.499806 -3.9951243 11.689341 20.482193 -2.5970912 -1.1281258 -5.3097754 5.4772553 -17.232237 -4.5662675 4.918707 -10.628648 -10.626713 -0.56096077 7.534735 5.809865 9.007041 10.466743 3.0175114 1.6786957 5.070786 3.1211457 7.8855963 -1.7906188 6.1865926 8.878855 4.2694616 -4.9284515 6.67748 19.267355 7.187948 3.2402189 1.2463405 -7.141213 6.3639 7.669853 6.729721 -1.2772471 -3.992157 -8.476324 -5.6142707 10.268631 1.2191756 0.9702703 0.8695803 -10.413436 0.5533045 -11.026925 -2.5584908 9.596675 -13.298771 -12.074103 -11.257577 1.5924927 0.8075752 3.1750402 9.122977 8.48058 8.932465 -6.0614867 3.88207 0.24424389 12.120424 -2.2429194 -13.131566 -15.28029 -9.944282 -3.1126533 -4.6074624 -0.38160264 6.5437174 -2.0825756 1.1073112 -5.1677475 -6.8318024 -13.716399 8.384896 7.237702 -4.9374785 10.01807 9.39316 8.204792 7.532353 -14.5102625 -5.2092776 4.6853075 -11.639018 -2.1313083 -11.2488365 -4.599484 -5.890158 -0.8636286 7.3178196 -0.5232283 8.525032 3.0067015 0.2768281 -7.106927 -2.3307037 0.34689903 14.463706 1.8149385 4.30677 -1.2309111 6.9850855 -0.022598945 -14.242101 -3.7061355 -1.71419 13.583641 11.681588 -12.707699 -12.687489 -2.9258893 13.767276 5.9232574 -1.2642896 -6.6518173 26.983727 -8.273223 -2.9796658 -25.390953 0.51179796 -6.978168 -0.81755054 13.489918	21-deoxyconcanamycin A is a macrolide antibiotic that is a semisynthetic analogue of concanamycin A, possessing an 18-membered lactone ring and a 6-membered oxane ring in which the hydroxy group at position 23 is glycosylated by a 4-O-carbamoyl-2,6-dideoxy-beta-D-arabino-hexopyranosyl residue. It is a macrolide antibiotic, a monosaccharide derivative, a carbamate ester, an enol ether, a tetrol and a semisynthetic derivative.
125181	-0.25404137 1.5038857 -0.13277829 -2.795481 -1.2842243 -5.230067 0.658232 3.388024 -0.9019467 1.6566803 1.0085083 -4.0701694 0.6713079 -2.7265685 -0.8923689 -2.4613988 2.361049 0.4305072 -4.6879525 2.4810026 -1.7943834 -5.663164 -1.3043104 -6.0951576 -0.458979 2.2256536 2.3387275 4.092872 -2.5266132 -5.1458445 -2.417379 -3.2651675 1.4926417 4.021273 0.87537515 4.413904 -0.5265192 6.5345063 0.67125154 6.3419323 -2.9309745 0.63007647 0.57408404 -0.8474386 -5.6294847 1.3881941 -0.24684037 0.7434782 -1.9751551 3.1720667 3.2294984 1.5418489 2.096968 4.33835 2.2447515 0.031896375 0.23349491 -0.72241 1.1009421 -0.9542261 0.28856072 -3.8519826 1.3588951 3.4424295 -2.683274 0.75310224 1.8511608 1.3378999 3.015343 0.30979455 3.1648707 3.237634 -3.3894453 1.075174 -1.2664187 -2.2731323 -4.5033975 0.95863533 1.5370756 2.6464634 -2.4642153 -4.8386555 -1.2521002 3.1515477 2.616489 -2.0034065 -2.207074 2.9999132 2.6751857 -1.7213833 -0.70544094 2.539827 2.1458592 3.6412416 -0.70489454 0.14343862 1.6417124 -2.63857 -1.2702631 -0.5951175 1.4649278 -0.8480565 -3.8145192 -3.5119128 -3.497057 -0.123373754 -2.668353 -1.9328591 0.8556334 3.748283 -1.4782194 -0.052791383 -5.377718 -0.3163271 -0.053386882 -0.091138154 1.539762 3.2167892 -0.23387843 4.242739 2.87032 -0.089738905 -2.2683492 -2.710586 0.9379145 -4.4557376 5.0655923 4.6911135 -1.4895153 2.3039536 3.9659483 -1.1034908 -4.024236 3.15336 4.610903 0.2635671 -0.01768206 0.7109297 9.934634 2.3441234 -1.2078513 0.11519158 -1.0594181 4.4995155 4.985212 -7.9203215 -2.5713043 3.375119 -2.0345886 1.6693997 1.2290192 -0.1669163 -4.547179 0.027140543 -0.6550162 1.8001783 5.1461263 3.4863968 6.984501 -2.2431128 -8.2546 1.4099108 -1.0638885 -3.2685752 1.1802269 -3.5672228 5.52406 3.6764038 -4.3666697 2.2035797 0.9826888 2.7292664 3.333316 1.5029554 -0.5106552 0.2476941 7.5592155 4.4874477 -3.3589303 -4.205897 3.5797448 -2.1639516 -5.5295 1.5588387 4.248125 2.457085 -4.719589 0.85903275 0.23252955 3.0851076 5.220646 4.739687 1.9406904 -1.2959543 -2.3609176 0.6110699 4.5040073 3.2884536 1.5629485 -1.6872449 -6.4995575 -0.4891142 1.7030332 3.4470494 -1.0385882 -2.5849862 1.7978287 1.4020648 1.5899193 2.6464553 0.24123453 0.5918592 1.6351923 -3.7855854 4.2923408 -0.834677 -4.710634 -4.2654815 4.30011 -0.20456153 -0.89463896 6.496832 -4.788863 4.53284 -6.5209727 1.9395432 -1.4507581 4.5470977 -3.6283803 0.9618525 1.9068347 1.1163931 -4.240338 -3.1320868 0.3650556 0.9570372 4.3621535 -0.5776074 -4.3623743 -1.1510222 1.0660058 0.7325383 -1.9980859 0.51492095 1.2390592 -3.5731308 0.23063885 0.2314514 -2.992989 0.44260523 5.8631773 1.236203 -2.9409318 -0.095695004 -0.9646414 -1.0372365 5.1754375 -1.6815118 -0.9610677 -3.2848666 1.2618697 -6.4370694 0.22832042 -0.9656044 0.10962775 1.1887063 1.6663141 -1.6863122 1.8381381 -3.8226206 -2.3229637 1.1756952 5.018102 4.5723724 1.5101057 2.8377671 -3.0903764 -1.8207574 -2.293285 -1.001837 -4.1592937 2.4060185 2.270666 -2.0386002 1.6178923 -0.5220706 1.856827 -1.0143393 3.7237086 -0.78754324 6.571644 -1.4410644 2.6038327 -1.574406 0.1420709 -4.377944 2.7287335 -0.5624004 4.4001646 4.168498	3,5-dioxooctanedioic acid is an alpha,omega-dicarboxylic acid that is suberic acid which oxo groups replace the hydrogens at positions 3 and 5. It is an abnormal metabolite of the tyrosine metabolic pathway and a marker for type 1 tyrosinaemia. It has a role as a human metabolite. It is an alpha,omega-dicarboxylic acid and a beta-diketone.
90658803	6.5355744 10.926516 -2.4674463 -0.63624775 0.84227973 -12.550974 0.3708008 8.563233 9.988111 4.5585027 7.4621077 -7.2457786 -4.4689603 15.462744 2.149146 -3.1317394 6.750447 -1.3057606 -22.873343 11.179703 -8.884818 -13.161492 -12.282988 -2.170068 -9.211851 1.1475575 -2.5396369 12.218631 -1.7686278 -10.708987 1.4617288 -1.0609652 0.36926582 9.989675 16.771173 1.3482542 0.32610372 11.544346 -5.974501 -5.2480206 -8.417363 5.052753 2.3511448 -6.6504207 -7.152719 0.39166105 4.498702 -0.0039063543 1.5931909 5.465541 11.553454 -8.782865 8.717644 2.8580844 9.807998 -3.5579267 -4.563951 -1.322354 -10.967583 -2.6289792 3.646531 -2.158137 2.7918696 10.904753 -3.7536106 -0.06663046 2.8143268 4.542588 5.3072805 -4.128643 -0.013112098 3.506004 -12.215974 3.6351438 0.42926294 -2.4595912 -13.8985 8.828734 6.0078654 6.4889874 -6.7265835 -7.4095793 1.1606351 4.5412683 -2.453345 -3.9887764 12.558554 1.5011103 9.600855 -6.979359 -2.8605173 2.5250754 1.6877807 -0.2890647 -8.266194 3.5411313 7.3210716 -0.67055964 5.8653393 -2.5492601 5.9329734 -2.2287643 -12.800386 -0.40466875 6.135426 1.7324754 1.0215825 -7.7227345 -1.0122234 10.920624 -10.513607 -1.2654843 -0.044935558 -1.4709551 15.057463 -2.7168257 0.6591161 -1.6535226 8.981805 5.9087358 10.22918 1.2291167 -15.759416 -1.0693984 8.210565 -18.619799 17.33752 6.4960413 -3.1299088 12.082296 6.1874337 0.46428788 -16.952038 12.726655 18.843254 2.7023766 14.488994 2.8071992 12.289375 14.63007 -0.7040573 -3.5000699 -2.0247345 4.6545377 15.265657 -3.1742811 -2.1974933 19.02193 -13.121042 0.98644876 7.572271 4.1066484 -19.36753 -1.888712 -0.95302194 2.2426717 14.053976 10.602703 10.237244 -6.7608643 -10.209635 1.1717107 -18.003242 -1.5940518 2.2128782 -8.567837 18.903042 8.720982 -12.581107 -2.8315706 7.2033734 9.337289 7.187405 -3.6710625 -3.2858472 -4.7000103 11.981883 8.441008 5.504405 3.613049 -5.7347417 4.222403 -4.8274717 -2.1858156 2.4316447 -6.0760427 -0.49992573 -1.6086454 2.6675272 -1.9850053 6.5349364 7.892575 0.7786884 1.683855 -3.5030713 3.9491253 1.5676827 -4.2357135 -4.0148935 4.2742996 -3.1096199 -6.022849 6.791109 11.19319 8.508398 4.903871 0.11482234 -2.5547037 3.757557 8.799562 2.5103474 -0.6891879 -4.4571505 0.5447156 -3.949164 5.3330708 3.3906903 4.6695433 2.5175352 -2.5891526 -3.3680758 -8.861575 -3.1281722 3.6699505 -5.4831448 -11.076206 -6.476812 -4.78431 2.0668685 -1.8531799 1.1050915 4.273324 3.0038245 1.4276998 -3.0564091 -0.720999 9.161571 -2.7943873 -5.021113 -5.2396545 1.3250793 -5.4814835 -4.197476 -3.1266193 4.341011 -1.1649058 2.9458184 -0.20935449 -0.82194686 -3.6951423 5.8755283 4.989135 1.702519 4.3516226 2.136621 8.543619 1.5900518 -13.143595 -3.05246 0.4128465 -3.0288491 -0.068628 -4.500483 -3.1179416 0.112338215 -3.5818715 1.2291255 -0.48888135 5.0364776 -0.0102315545 2.0925698 -0.51570827 4.3972235 -3.654614 13.089542 3.0206268 2.2104418 -8.008133 0.37816864 0.6233158 0.011245109 -9.889571 -6.006682 2.5486124 4.1584563 -11.537878 -4.5009403 -6.004221 8.555412 0.8617295 0.40078676 -5.650725 15.989413 -7.2457194 0.88585603 -12.097746 -5.2844 2.5956943 2.8465462 7.555415	DTDP-alpha-D-forosamine(1-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-alpha-D-forosamine; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-alpha-D-forosamine.
5319422	-2.5747313 3.1852136 -1.7305908 -2.90218 0.5416018 -7.9814796 -6.6509476 2.6730917 -1.6978192 1.6948957 7.206204 -8.176767 0.47533506 11.22798 6.586683 -1.3333707 4.8867073 0.9655942 -10.995367 5.119583 -3.6423168 -4.9990835 0.40135953 -5.980809 1.8205312 -0.9660072 -1.5956897 7.764899 -2.8075464 -2.685353 -0.057035595 -0.39600575 4.4200306 3.1933694 0.47696516 3.9230614 0.54929143 2.4252653 0.54833925 -1.7178981 -0.7302878 2.8187153 0.3107887 -7.0249076 2.9480982 -4.0646305 8.162839 -4.585005 1.2247835 5.967104 6.344176 -0.33353576 3.4631567 4.0612235 -2.2500331 1.4935682 -5.600973 -5.569209 -3.9208798 -0.63626 -3.1299906 -1.67804 -2.9082468 1.4976661 -1.0151815 -0.2420769 0.7923783 1.3672501 -1.3247924 4.786093 2.0816967 -0.5314959 0.09487082 1.6662594 -2.3606014 -4.054186 -6.7643085 10.511134 7.6296353 7.941358 1.3174105 -4.855004 0.56902075 -0.4132635 0.6720905 -0.6383983 -0.3159536 -2.9645002 9.69015 -4.0025606 -2.2612877 -7.4262185 -0.58483684 -0.11005078 2.4909003 0.94453967 1.3881942 0.4729373 -4.7829623 0.33226272 -2.5056107 -7.38178 -6.834029 -2.804879 5.8139534 1.976446 0.27124473 -6.394939 2.7179205 -0.9063934 -4.3838596 -2.5146914 -3.8391857 -0.956249 8.070687 -4.562013 2.354188 -1.1109117 2.0818737 7.0506735 4.025246 -0.48586327 -4.9565835 -1.55546 8.419016 -7.0388055 4.749718 5.7852015 -3.5433846 1.852678 3.6553645 1.634422 -6.98103 0.6467144 9.6404705 5.15929 -2.0972836 -4.497576 1.8379197 7.5274763 -3.4638803 -1.7160857 -2.1312003 4.9779186 9.967568 -6.6614327 -1.0521942 0.26020008 -6.3925796 1.0926667 9.5281725 -3.617071 -13.4508705 2.9417496 -3.2935908 2.085606 5.4155087 0.3695835 0.35247272 -8.790707 -2.3766313 -0.019854931 -2.2786927 -3.559732 9.242252 -2.9571922 10.431612 4.581747 -2.7105234 -4.41626 0.44017273 1.2839837 6.4623237 -2.226913 2.2483506 -2.263715 4.0375957 0.784271 -4.7356005 2.6659799 5.668959 -1.7618233 -8.121199 -3.3879547 3.5786154 -1.5135417 -5.966873 3.4908328 -1.1992043 0.9107206 5.4342237 -2.8475802 0.91033006 0.104673654 -6.5817885 -1.9328053 4.5098443 -1.9040927 -2.2397623 -1.9378152 1.4827776 -8.959885 2.0642254 3.3099382 -0.22170332 0.9786369 -1.5065365 -1.5323863 5.814366 2.3697054 -1.9499787 6.7595787 0.93799 0.025005877 4.796034 1.5496677 -1.4282236 4.3968515 -1.6134855 -3.9635174 2.4710352 -8.903464 -6.2446194 -3.2187386 -6.001136 -0.6890124 8.635152 -2.9097311 1.6739508 -5.0718403 2.9350917 9.535349 2.9364986 -2.980624 -4.4734707 -0.37956083 -3.026459 1.6202325 0.7970141 -2.6518285 0.6263095 -6.0833907 -5.233841 0.27632725 1.0666587 -2.679908 3.8430781 -0.3040489 -3.8649864 1.7346885 1.1580373 5.6137323 4.1286354 -0.30629513 -4.0881996 -0.6042233 2.554904 -5.2327604 1.2391586 -7.1007695 -1.3412315 -5.1612844 -5.5215974 6.1059766 -7.6934657 -0.44126353 -2.464432 0.87282073 -0.27813455 5.673856 3.3090239 -2.7755466 -0.016437002 9.3522835 10.684211 -2.842746 4.2113924 5.3506103 1.9698284 -0.49778986 -8.843778 -7.3459706 -5.253159 7.7832856 4.9242463 -4.8275876 4.041459 -0.16593346 7.558703 1.3933299 0.47937396 1.7033975 7.733232 -2.3861356 2.56234 -4.630628 2.1189833 -1.8538067 1.3816909 5.4716916	7,4'-dihydroxy-3'-methoxyisoflavone is a member of the class of 7-hydroxyisoflavones that is 7,4'-dihydroxyisoflavone substituted by a methoxy group at position 3'. It is isolated from the heart woods of Maackia amurensis subsp buergeri and Dalbergia louveli and exhibits antiplasmodial ativity. It has a role as a metabolite and an antiplasmodial drug. It is a methoxyisoflavone and a member of 7-hydroxyisoflavones.
86289064	-1.4147904 1.039934 -0.5938933 -1.9183719 1.2180448 -2.8754706 -1.1302847 1.5156047 -1.6404735 0.7221191 3.5797563 -4.7748837 2.5094922 6.6117363 1.8236165 -2.2311509 -3.0620496 -0.33872554 -8.177009 2.4543064 -4.732213 -3.5117702 -3.1316032 -2.2432282 -3.828696 2.7754552 -1.3936896 4.351909 -0.65495557 -5.390384 -1.073284 -3.0325468 1.7862966 1.6843213 2.48664 2.3139472 0.36743176 4.4585176 2.7247903 3.1783092 -1.9731622 -2.2482135 -2.142508 -0.90963185 -4.3486404 0.70687705 4.229521 -1.7894466 -0.27080187 -0.14269105 3.9431615 -1.841347 3.0740905 1.1581519 4.1891932 -1.790691 1.6456914 -1.8706071 -3.2254264 -1.9640585 -1.7656707 -1.707701 2.4919019 2.3921797 -2.5441015 3.0647552 0.17872816 0.02831087 0.8298548 -2.103984 -0.5126511 3.3648145 -3.530944 -1.4195538 -1.5986452 1.9032398 -4.345247 -0.22273964 0.9550726 4.9060197 -0.4754309 -0.5491526 0.67248446 3.0114627 -0.21766171 -0.65875596 3.0164187 1.0623373 1.8202648 0.6183616 -3.9164665 -1.2936705 1.2128838 -1.456493 -1.636127 2.891782 1.6431137 0.7768089 -2.3170369 0.2023759 1.101872 -0.64270294 -1.232172 -1.5670102 -1.6956545 -1.7488713 1.4463657 -2.6858857 0.9794639 4.044976 -2.2947252 -2.638808 -4.1539583 -1.2785022 3.5605845 2.81606 3.6244128 1.0703338 3.1831074 2.6017509 3.5299478 -1.7870435 -4.372118 0.506107 1.4241598 -7.1239076 6.5988636 6.0535426 1.4062462 1.7856627 4.7172937 -2.0067043 -4.797608 0.94333637 3.8523686 2.9379468 0.95761657 -2.846315 7.257381 1.860379 -1.2597927 1.024882 2.6360054 4.4609876 5.9475574 -4.5506434 1.037733 2.6319573 -4.1953473 0.5493783 2.1556516 0.055772327 -10.8015 -0.42065346 -1.5843993 0.43625903 2.9034553 2.138057 3.2909288 -2.290586 -0.93959767 4.9033237 -2.5474358 -4.3326945 2.4786685 -6.708043 3.1786156 4.1912956 0.29322404 2.0500379 -0.30858058 2.0154173 2.2819345 0.9062906 2.3177574 -1.5614467 5.7599034 0.60814565 -1.4285492 -4.128187 3.981254 -0.35406813 -1.4410628 -4.3380833 5.3839674 -1.9345087 -7.3047204 3.7066677 -0.016408745 1.4144423 10.052054 5.9816566 -0.44445485 -3.9513192 -1.8399513 -0.6311943 -0.7756929 0.48460352 0.99565613 -2.2589946 0.3195663 -2.7240138 2.5178566 0.26201266 0.6064995 2.0503578 1.2321187 -0.98654866 4.692946 2.9280105 -0.06283095 3.0466895 1.0102642 2.4417765 2.8695288 2.787394 -1.6815504 4.6521354 1.5025729 0.49341112 1.5996034 -3.48899 -3.1579137 -1.4393786 -5.752982 -2.1534836 0.789612 -3.3190954 0.27432275 -1.095994 1.2005572 4.6323643 -1.4199201 -3.3301418 3.719144 0.73626816 1.8338667 0.2088498 0.6657335 1.6071273 1.4890171 -1.9443486 -1.2166759 -0.9066969 1.2889402 -1.7959559 0.93741053 1.5486052 -1.7204471 0.04472752 1.6216854 4.5172143 2.5307863 3.053214 -2.112445 1.4833938 2.523489 -3.247962 -0.18263713 -2.968573 1.1867393 -2.5590441 -2.671257 -0.36538735 -0.28142354 2.1039333 0.73803294 -1.4162818 3.2783635 0.24802206 -2.0064745 1.2221528 3.0613308 5.488412 5.4880714 -3.8799272 3.2633123 1.7726526 -1.9780529 -4.2701635 -1.5177011 -2.9266648 -3.4646032 2.944997 4.1519947 -1.6611378 1.369298 -0.1936181 1.0228046 -2.1150265 6.301385 2.6621728 2.5609887 -4.74607 0.47547543 -3.0478344 -2.7076077 3.6777859 2.5446033 0.653761	Selenoneine is a histidine derivative that is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine substituted by a selenoxo group at position 2 on the imidazole ring. A selenium-containing antioxidant found in tuna blood. It has a role as a fungal metabolite, a marine metabolite and an antioxidant. It is an amino-acid betaine and a L-histidine derivative.
91666411	7.216737 15.057741 4.226989 -12.124414 1.289685 -10.41811 -8.555522 7.6170545 -13.583574 11.482442 20.32042 -12.947 6.343692 -0.14554513 0.31533435 -7.083914 4.9021134 13.3566065 -22.382017 2.8726048 -6.5568485 -4.5032277 -0.16122591 -21.264257 -9.844192 12.106705 1.184215 21.863028 -11.429809 -11.019121 0.96247673 -8.708078 -5.480881 10.062886 22.53464 13.1708355 -4.156931 24.109676 -3.0807953 9.519921 -1.0690376 -17.796942 -4.71687 -6.8244634 -19.861639 3.6632602 -0.7491638 4.2794027 -3.9939694 9.81651 17.22567 9.183169 13.932057 10.911458 8.6934595 -14.522551 -1.0062718 -0.7253065 -1.2106056 -9.64084 -1.084182 -20.673975 1.4801443 27.399815 9.349912 2.6451242 1.5575191 -3.7848446 11.460622 -10.855881 3.7088158 -2.3497677 -10.899007 9.209785 -3.0074565 6.1540833 -6.2169886 16.645756 6.7500715 4.5991125 -10.233916 -0.34078854 3.1320095 16.482986 2.3698914 -0.9083572 4.6467447 3.8386698 25.51086 -16.035934 4.040174 8.207713 15.736336 -5.725883 -3.5142522 -2.367738 4.272343 -0.8111493 10.5830555 11.515598 11.545988 7.6895366 -11.624445 -2.812096 -17.604984 9.699969 2.8842564 0.7264472 9.331383 18.67741 -11.119428 5.399765 -20.542995 -5.9108152 1.2851309 2.6728122 -11.832207 10.004049 13.505333 18.367228 27.266504 3.9954145 -5.466127 0.652202 14.665764 -36.33656 19.272045 26.408419 -4.223359 19.985092 22.434395 -14.699955 -9.826778 9.562713 18.392197 -7.1137238 9.2792 3.2214398 25.707249 6.5126967 -9.918806 1.3537099 2.8132577 8.724837 21.317966 -31.84728 -8.465749 23.884315 -19.006966 0.8591113 3.8094797 -0.67942774 -18.378304 4.5424395 -8.21587 7.298828 7.3366137 21.512884 31.287035 -5.7487454 -21.700174 7.8974934 -9.914627 -12.327842 17.98932 1.2724136 10.1251545 19.101187 -10.445274 13.457104 7.691347 16.962568 -1.0573528 3.1691802 -3.6939118 0.7350989 27.772106 7.1791444 -17.535236 -17.124653 0.3315099 4.561622 -8.875377 0.7307162 15.299327 7.867673 -3.6742418 -1.4566265 9.995085 13.958285 3.3059702 25.675526 -0.55671847 -3.3979278 2.5751083 7.6488323 8.292902 10.390922 8.684223 4.799101 -9.562395 0.7494456 7.819165 3.829752 7.672348 -10.645205 0.833001 -4.5142484 3.1909904 0.6284604 -9.539425 1.1545783 11.388621 -19.22575 2.782567 -4.465725 -4.6434526 -6.565388 18.3888 -7.6402206 -9.02416 15.784749 -11.510014 9.70484 -34.889225 6.151863 -14.270569 -1.6119193 -10.717662 11.293178 6.8867645 5.5225205 -6.6594567 -10.286539 3.3702264 0.4209155 23.83677 -3.923492 -13.538624 -6.152853 -2.8672762 -3.1409857 5.7233744 -5.9407496 4.755729 8.313245 -0.7454195 -2.8119764 -6.6568522 21.351793 14.278666 -0.16494878 -1.1984285 2.54921 6.5469213 -7.6662016 15.21596 -13.78019 -15.186301 -8.449993 6.45757 -10.127715 -4.01361 -8.673893 11.464844 0.54921937 7.8071866 -10.539426 15.391664 -7.4542418 -10.088658 -5.121003 2.200094 1.2584783 1.5851609 27.986954 -5.6677628 -7.0526447 16.032343 -8.247245 -9.470972 3.5852668 -9.667464 -0.9825762 16.921764 11.371166 4.378869 -9.028517 13.10293 12.775268 11.692612 2.9305055 11.920789 -2.5820274 10.39924 -8.057495 6.166823 2.4979103 4.4356117 8.122585	1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate is a 1-alkyl-2-acyl-sn-glycerol 3-phosphate in which the alkyl and the acyl groups at positions 1 and 2 are specified as 9Z-octadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate(2-).
5281615	-3.0994806 5.4463506 -1.0084755 -2.6381493 0.581034 -15.6846695 -3.2395513 2.9837954 5.035381 2.5754292 6.415784 -10.444063 -3.5614629 15.025199 8.914022 -0.17728923 8.799839 -2.6805854 -21.660608 8.734146 -6.1702886 -11.993546 -2.914962 -7.582618 -0.5949333 0.044444144 0.78629637 10.9278 -1.7981379 -3.261357 0.06906816 -1.2904328 6.8588543 7.18752 7.9897633 3.660541 -0.9990957 5.3014817 2.0181422 -2.6299348 -5.427248 1.9611609 -1.4429367 -6.725271 0.9921658 -1.4085 8.24686 -1.3006479 2.4849381 16.032482 7.866651 0.039107546 6.836242 4.53274 3.05937 2.6403518 -9.215155 -1.1871153 -4.0961123 -2.778675 -1.5007731 -5.476261 -1.2126343 2.8529992 -2.8454175 -0.9180161 2.9325125 4.983694 -2.9160755 1.7267199 4.065613 -1.1914808 -3.0418224 2.5021675 -2.027281 -7.671584 -11.044834 15.693579 8.093169 7.5625944 -1.5478953 -8.517246 -1.7350403 -0.33437216 2.119212 -1.2646346 3.4870942 -1.8561884 12.40493 -5.50302 -0.8863974 -8.179699 -1.0894114 0.33344483 2.02894 0.049592793 4.8082623 2.243861 -5.936353 -1.0931637 3.45012 -7.729695 -13.539481 -2.4119763 10.708732 3.038695 -0.13951659 -0.9314232 4.0586147 -2.7854693 -8.297975 1.011566 -0.42972952 -1.3830506 13.811261 -9.219493 -0.9659163 -0.9694898 7.2455163 11.5034485 8.08302 1.6746591 -11.842086 -4.339988 10.091407 -12.82973 9.556066 8.439936 -10.434112 5.542232 2.6712763 3.694038 -12.169801 5.1080117 19.424019 7.712404 -0.08269045 -6.3799515 9.129526 13.097912 -6.0924687 -2.1671605 0.3021822 7.835972 18.965048 -8.317795 -4.651744 6.8084245 -12.170008 0.8608613 13.064696 -2.3213055 -19.211994 4.739452 -4.7252464 5.169486 13.722393 4.7160835 5.37888 -10.131535 -8.61671 1.7089621 -4.0504994 -5.1943355 11.134057 -4.447354 23.158936 7.033821 -5.149898 -5.800594 1.9922444 6.9833817 10.439401 -4.101017 0.20648493 0.008451775 8.289415 3.831653 -4.895387 4.470521 0.23400128 -2.8736038 -13.117153 -3.6582742 3.6194 -4.045385 -3.1604664 -0.09524321 0.7407745 0.44212508 8.382218 1.2713385 1.2225584 3.3622713 -8.01635 3.1541 4.9544353 -1.736262 -2.1582172 -1.8385438 2.3265626 -10.168594 4.740892 7.835036 0.9798598 -1.1344512 -2.0018046 -2.0675595 6.173552 4.5650287 -1.1642455 6.4968796 -2.8999937 -1.5910016 1.4251379 3.948721 -2.261875 5.6743984 0.42707145 -7.733726 0.81524754 -9.9493265 -5.14373 2.1336012 -7.2708774 -6.283007 4.141768 -2.7440536 4.200449 -4.7036853 5.850845 8.703124 4.4937167 0.72398686 -6.9173555 -0.86331874 1.635807 1.0073045 -5.2095137 -5.976634 -0.78457624 -8.942304 -7.146815 -0.118304506 6.581 -0.089049384 3.1502068 -3.143031 -3.4991574 1.4528735 2.9595222 7.9794374 0.98304015 3.9020534 -0.90214103 2.6058116 3.2096384 -13.661874 -1.2032523 -4.418312 -3.3594985 -7.4372706 -4.063154 5.317114 -7.4095306 -1.0733552 2.9021924 2.5946665 4.402399 5.6309834 5.531338 -2.3593752 -0.85559046 11.175924 15.474623 4.4864273 5.1495013 3.102779 5.4278593 1.249036 -9.514236 -8.346834 -4.6729207 5.8367505 9.325345 -9.767877 0.59113574 -2.3145514 12.201138 4.46309 1.2814975 -1.5421146 14.479796 -2.1761549 3.9023077 -10.378075 3.5664797 -4.221877 5.946371 4.8118834	Fisetin 8-C-glucoside is a flavone C-glycoside that is fisetin substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone, a 3'-hydroxyflavonoid and a 7-hydroxyflavonol. It derives from a fisetin.
447407	-0.2342433 0.4063332 -1.9380764 -1.3085264 -4.296466 -1.7432818 1.0589521 3.0548368 0.48700768 0.86859775 3.4010215 -4.003468 1.7297876 4.8369536 0.31670704 -2.2591379 4.0102572 -0.33603072 -8.598443 2.1125531 -4.400831 -4.476561 -1.2613833 -5.0329566 -3.2097805 -1.0780725 0.89223415 4.2823997 -2.9188046 -3.315069 -0.14841728 -0.21195456 4.385403 5.9377513 2.8453836 3.9436638 2.0112746 0.9769814 0.22029288 2.2227023 -0.29715228 0.03753944 -0.50597167 -4.267082 -3.2647398 0.5995699 3.2669024 -0.48544633 -1.1162872 2.8545256 3.3126926 0.23139316 1.6259717 2.9925895 2.1800508 2.7418344 0.1000382 -2.589256 -0.93957365 -1.6322379 0.0064822584 -2.2721539 3.0293872 5.237892 -3.1115851 1.1954056 2.9618545 2.9712799 -0.09693926 1.2891102 0.35575908 3.1746943 -4.246958 0.44924653 -0.5543437 0.07172234 -3.206717 2.3246965 2.986402 4.0177813 -3.0214329 -1.4206649 1.736718 3.5646346 1.4569757 -1.9163344 1.3263458 1.4308625 3.7958207 -1.5446798 -1.565096 -1.2521456 1.267567 2.191301 -0.8772249 3.2220442 2.7424 1.1971602 -1.3300201 1.1667199 1.140834 -0.17736925 -1.4201013 -1.3082854 1.0386226 -1.0987616 -0.42177287 1.5286096 0.42862853 2.5592437 -2.5741806 -3.1854002 -4.40385 -2.6720977 -1.1823905 -0.33365124 1.5382752 0.35711408 2.6708968 4.730273 -0.31928563 -0.07742683 -3.2347963 -1.8080535 0.63328296 -4.0329103 4.970744 3.4421012 -0.27315545 3.4197865 5.0981936 -1.0178387 -5.266391 1.7764547 5.4420967 0.07813656 0.06926076 1.9502547 6.2481103 2.9338737 -2.9115856 -1.2401947 0.6808467 4.2928405 7.114617 -6.2364564 -3.4852796 3.938028 -3.830554 0.68521684 1.921464 -2.2832916 -8.578162 2.53463 -1.4875205 0.38049316 3.580848 2.778858 1.9004363 -3.2147896 -1.2941521 1.6051667 -3.8873153 -3.0551016 0.28904134 -3.286602 7.5530176 5.278638 -1.990733 -1.0292658 0.51935446 2.9694774 1.778346 -0.9938218 0.3993992 -2.352218 7.293972 3.5650163 -2.7277167 -0.8107941 3.8749194 -3.1823153 -3.1848307 -0.10772523 3.0600362 -0.14448589 -2.9203877 1.6399586 1.6401361 0.117477365 4.0945954 3.5854905 1.5728731 -3.285268 1.1126986 2.2476063 -0.4200849 -2.113859 0.46896097 -1.1218061 -2.0227408 -2.8612332 1.3440375 1.3720497 -1.7379247 1.3123819 0.82035923 -2.6141999 3.0154417 1.0130527 2.813017 3.4840355 0.5205142 2.2610703 3.5223396 2.1400478 -1.7061806 3.1200535 2.237609 1.948416 0.23392883 -2.948802 -2.8059614 0.93715656 -7.142185 -1.7319722 -0.329652 -1.984477 -0.21867295 -0.26685476 0.9144875 5.3944216 -0.45028055 -1.4636471 0.29689044 -0.13844931 0.9701811 0.6517575 1.46138 -1.7014464 1.4091753 -1.3975143 -0.76714885 -0.6560422 0.009838939 -0.6318096 2.087026 -0.7724805 -3.0510156 0.010123432 3.113788 4.3798966 1.8791379 2.676156 -3.36392 0.6261151 2.1867726 -4.2062855 0.71702206 -0.5238963 -0.85364866 -1.2568381 -2.9711921 0.33822182 -1.6357032 0.06835406 3.2366946 0.40700132 3.414967 0.15137024 0.2293903 -0.65142196 1.4833405 3.608938 4.71873 -2.8869753 -0.6201395 2.724764 -0.5606277 -2.0110202 -5.796018 -2.2505863 -4.4233837 2.7632337 4.821611 -2.544403 -1.3745823 0.32870394 4.696674 1.3199807 4.721465 -0.62410206 6.190275 -3.7161636 -0.5313488 -4.5305943 0.6260593 2.7586126 0.8175186 0.93010867	(S)-ATPA is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-tert-butyl-3-hydroxy-isooxazol-4-yl group. It has a role as a metabolite. It is a member of isoxazoles and a non-proteinogenic L-alpha-amino acid.
16362	0.037032705 10.795244 -5.5027175 -4.3796415 3.8591242 -8.19925 -13.507395 6.141457 -8.442777 3.6414087 6.7808657 -10.867905 -1.3334157 14.869507 0.2912295 -2.91493 5.404187 2.1937883 -11.634475 8.40977 -11.220578 -0.4678648 -4.123555 -11.937528 -0.7859528 -1.8042029 0.5006125 12.38094 -2.6963677 -5.4807377 -2.0308905 -0.71721697 3.4599824 5.9415245 1.215436 4.206367 7.2444887 4.4910817 -5.5809183 -1.609261 -5.2931223 2.0000138 7.685108 -3.799711 -6.5591297 -3.435392 9.9364 -6.045953 -0.52827376 1.3447626 9.356181 2.5839577 3.2924075 1.543294 -8.058263 -2.9062169 -2.24902 -9.146122 -7.2661004 -0.5128074 -0.30907717 0.33038673 -0.5335002 4.77629 -1.2657157 4.4764304 -2.9417937 -1.5767155 0.62581027 2.7891765 -1.7283231 4.1857605 -0.18267399 0.98610115 -3.2942371 -2.933159 -0.82608676 12.44212 11.758357 9.643126 1.811679 -7.6412616 2.9292529 1.2304871 -2.2326424 -7.2640724 6.044173 -0.5288738 15.604914 -5.5100417 -3.410074 -10.753063 -0.6891037 0.56870514 -1.7420262 4.962903 -3.9386718 -2.7140405 -10.749445 3.4676857 -3.5277455 -5.073244 -10.157209 -4.8065743 5.738643 5.7403646 -0.2575583 -3.9833298 -2.035621 6.4969945 -5.0527344 -5.9857707 -4.065847 -3.173927 11.449773 -9.765004 4.6611924 3.238477 2.8182874 9.437537 2.4465787 -2.285729 -12.300483 -1.306977 9.731498 -9.756211 9.389355 11.208162 1.919239 3.5887837 11.337792 -0.8758393 -15.848864 5.1732454 11.947805 3.6353152 -1.288764 -5.995555 1.845287 5.6467266 -3.7752361 0.6581883 4.702621 7.8777227 14.997871 -7.9981766 -3.6836405 6.9693427 -9.423464 3.730386 10.795685 -7.1791306 -15.14935 2.5367887 -2.2944453 -2.296297 7.592287 2.6953835 2.5154994 -9.876552 -2.3768072 -2.66988 -9.870786 -6.15051 2.2604036 -8.30778 17.535128 2.92661 -3.3469849 -3.6639104 -3.4274464 -4.902701 11.943671 -2.8815677 6.8079324 -6.348548 5.861453 -1.1754961 -9.490054 0.83307564 13.868208 1.467339 -5.8220153 -1.2867113 10.437752 0.4278885 -8.488911 3.405091 0.15177035 2.2778757 15.236373 -1.7250994 -1.3367928 -6.3697195 -8.819638 -2.011161 4.3035765 -0.452614 -1.7317287 2.427252 4.8894563 -11.696226 2.546122 3.1677403 5.47427 4.821084 1.0668386 -4.6256843 9.680891 5.8708134 -0.49731702 9.296624 2.2664168 3.7499273 9.742025 1.5097911 -3.7183626 1.4966186 -6.1899786 -5.1833663 6.1500196 -14.232017 -11.363758 -7.6792593 -12.897754 -0.58088547 5.6906056 -4.875441 1.3847265 -1.5431294 1.8267801 10.20833 4.236116 -2.5066917 -2.7820687 1.1430721 -1.6616365 4.6200256 2.5679367 -1.9436151 1.344759 -11.660818 -8.320607 2.3000236 -1.5841987 -4.0130997 6.2078586 3.619819 -9.540284 4.109176 7.567813 9.572634 9.030571 -0.11058553 -9.433131 1.9142275 7.029003 -9.344111 0.49476025 -9.332368 -3.9155407 -2.2201686 -8.16728 6.10251 -11.300808 -2.6769679 -4.204692 -1.4868004 2.9101856 4.7849183 3.3740723 -2.495165 -1.1502028 9.552265 18.718487 -6.055638 1.9969254 3.5908754 -2.688851 -3.5039804 -13.488818 -10.430764 -8.264231 8.42188 3.7800398 -4.287987 1.742765 -3.406241 6.2595806 -0.49400067 1.3916489 1.4574672 15.69861 -6.1334534 3.1438665 -10.354094 2.3928766 1.8155442 2.1625795 7.224497	Pimozide is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which one of the nitrogens is substituted by a piperidin-4-yl group, which in turn is substituted on the nitrogen by a 4,4-bis(p-fluorophenyl)butyl group. It has a role as a H1-receptor antagonist, a serotonergic antagonist, a first generation antipsychotic, an antidyskinesia agent and a dopaminergic antagonist. It is a member of benzimidazoles, an organofluorine compound and a heteroarylpiperidine.
16154490	-2.0760496 34.840046 -32.06673 -0.5143414 -19.523304 -14.196008 -16.423374 1.6886721 -7.3992057 18.210714 -0.19681942 -25.37201 6.075707 37.09559 -1.8080235 -10.43358 14.789999 5.5895743 -39.6884 15.685209 -21.824049 -23.233797 -10.972254 -22.660275 -27.615902 4.934069 -2.5058815 25.121334 -9.643649 -15.886147 -2.1243653 -0.2000962 11.731257 37.07245 29.379244 13.241196 -7.353415 -1.2548406 -10.292145 -1.056909 4.1816096 7.687033 -3.2016025 -9.871377 -17.904684 -18.099129 19.337442 -5.7936444 2.034272 8.358909 22.532501 -2.56043 25.019789 19.945877 6.63555 10.26865 1.2342697 -8.670673 -9.813365 -7.064072 1.4483347 -13.38023 2.1323605 30.415379 -19.782276 2.2775726 16.549717 28.178131 -4.0469446 -1.7682345 3.0920734 32.382587 -40.117542 -22.434896 -2.097393 -17.198742 -38.87961 30.748144 34.23411 36.154316 -2.8875344 -19.25612 11.567698 31.717392 5.1143093 -4.4683743 11.885933 0.27903622 41.352016 -20.447855 -23.838144 -17.903936 -3.6468341 12.819299 -18.267668 22.166687 7.2005363 -0.1604507 -7.909375 -0.71560234 10.864608 -38.55768 -36.33897 -13.241565 34.49894 -3.8567438 -4.469915 -5.183618 -8.071362 27.917023 -15.644674 -21.52481 -35.492676 -13.852689 23.49446 -11.715895 13.292406 -0.03206051 13.732855 32.20598 18.402678 -17.628832 -31.177002 -7.4560094 33.48604 -39.918163 60.33509 13.636861 -4.021655 32.37484 29.463512 -15.891062 -44.603043 16.336552 55.78009 -0.757527 10.224842 -0.4281041 25.603485 28.675642 -20.17191 -14.354439 -8.825947 30.728474 34.023903 -17.818287 -17.393465 26.618229 -39.175808 1.848856 11.906593 -9.745833 -62.860573 14.58353 0.1339677 -22.032976 33.152977 15.745818 11.975681 -42.859776 -6.297418 8.8233595 -40.830994 -9.253218 6.312909 -18.3877 47.82657 25.444489 -7.157108 -19.012312 -17.470808 9.4303 28.95756 -7.600124 2.369319 -20.459013 16.32821 26.751472 -1.3556436 10.029132 8.417767 -3.100969 -14.138035 -21.739769 26.297321 -21.617094 -24.492619 21.96797 17.66157 -5.280994 45.918007 17.35618 9.709172 -11.647395 -8.152665 -1.8562737 20.213535 -4.994131 1.5729119 -0.24222928 7.4686127 -33.47563 19.656343 29.885216 -1.2379762 11.755222 2.2890918 -21.24726 21.637781 6.2357764 19.955807 25.713552 18.097952 7.0427547 29.101906 22.861755 2.0443292 4.8847914 -8.672314 -2.9800463 18.850353 -46.95313 -13.034073 -7.8180914 -46.45703 -11.873048 10.754587 -21.434534 -3.6109147 -6.0777483 1.1640723 21.506376 17.34533 -18.320368 7.466132 1.4684598 10.534113 -0.70860076 12.323651 -12.543165 7.268715 -29.529959 -14.203243 -1.9572916 -5.1180034 -10.985492 12.928908 1.2980521 -7.950615 -2.3075087 33.536217 21.510147 -2.652167 18.240105 -10.369681 17.487122 28.575228 -19.376427 3.7286377 -17.99552 -13.036585 -15.985057 -41.65412 6.911679 -26.774368 1.940054 5.2386627 9.9184065 17.652866 16.368563 -4.0425773 -3.2428942 1.4926925 23.603558 26.181793 -25.493492 16.4476 16.198317 -8.826438 -18.632914 -40.570213 -15.132649 -12.585794 25.47648 20.203896 -21.850359 -14.04629 4.5584354 25.129436 -4.7862725 7.1995177 -14.912497 38.032764 -15.711791 0.6114505 -35.954758 13.275809 6.392014 -5.1130824 8.887884	Thiostrepton is a heterodetic cyclic peptide, in which the cyclisation step involves a formal lactonisation between the carboxy group of a quinaldic acid-based residue and a secondary alcohol. An antibiotic that inhibits bacterial protein synthesis. Also acts as an antitumor agent. It has a role as an antibacterial drug, a metabolite, a protein synthesis inhibitor and an antineoplastic agent.
9897686	-1.9739938 15.790111 -10.940506 -5.501473 2.7599216 -23.390831 -19.471186 9.307809 -9.103159 9.236387 19.776224 -20.658344 -3.2097282 22.489542 11.903546 -8.6916275 8.85716 2.8004866 -23.21368 14.74045 -19.978035 -4.7233224 -3.5445948 -15.354961 2.3005214 -4.997691 -4.422554 20.480324 -11.915195 -12.45696 -5.8524776 0.2565073 2.7369196 14.140076 1.4295888 11.946229 0.8549321 11.362635 -0.34086657 -2.2119763 -6.7684813 3.8669677 10.464677 -5.4009557 -5.828204 -4.011454 24.361925 -15.064946 -6.1335144 10.410346 17.810123 2.8919044 11.707027 9.872838 -8.14167 5.885282 -12.974945 -8.925705 -14.397041 -2.382474 2.990504 -0.5663774 -5.8443084 2.2353582 -11.20418 8.051796 1.7046025 4.6580234 -2.5450785 10.176764 5.4514556 -2.475123 -0.14315882 1.4918768 -3.413257 -12.882847 -13.349926 24.658117 28.047705 22.746656 5.080137 -14.089607 0.016320318 8.061998 1.2865558 -8.607432 -1.6826386 -1.0931414 25.784885 -10.2505665 0.12595026 -16.39908 -9.997 4.463793 -3.184991 6.9273725 5.159784 -8.144378 -14.433868 6.0122547 -14.413611 -13.282733 -19.954473 0.070278145 10.692071 3.284306 -6.153056 -15.80394 1.2953417 9.351173 -22.89718 -4.950361 -4.490399 -7.0312433 17.012333 -6.330748 5.5786514 4.4364767 1.7669181 22.779585 8.44112 -2.4253578 -15.687323 -12.730911 24.565813 -15.850373 21.624971 12.600566 -0.75681317 11.280373 15.476863 -1.9654782 -20.94399 10.044232 18.18355 8.892282 5.003424 -12.755927 4.302785 15.736768 -10.73204 -3.6263902 0.458833 8.676338 26.489101 -6.734367 -10.187216 12.113269 -11.332643 -0.6503272 24.192423 -20.091291 -19.514135 0.11219162 -6.640689 -3.6166391 9.484827 -1.5183381 3.1904233 -13.589395 -3.186752 -1.9312782 -22.837357 -0.6602644 10.953153 -12.583126 27.856304 9.879965 -12.71624 -10.4039 4.6193175 -1.8848823 18.954777 -1.7971423 7.4955792 -4.237444 14.121413 7.154138 -14.307457 6.8552637 15.468449 8.878184 -16.695097 -4.500883 8.4266 3.396133 -16.229471 13.0617075 -1.694335 1.3527076 21.972363 1.0343164 8.534728 -1.1475166 -15.232543 -9.51351 13.491425 -0.49383354 -4.6242037 -0.43883547 2.2348185 -31.423023 8.410737 11.613823 7.129662 11.918928 3.6430924 -5.5527415 14.700489 15.555953 -7.7654953 18.233618 4.218787 8.914885 15.874275 4.2395697 -1.4713061 0.37307665 -10.8337 -7.2385263 4.5600476 -23.60494 -19.90523 -8.491819 -12.455368 -6.826043 19.210598 -5.8195586 8.085213 -7.887465 6.58709 25.699902 8.460146 -4.3490586 -4.287768 4.6196117 -3.8406641 3.5807047 0.18026976 -5.0950856 -0.57676184 -19.386574 -15.241085 2.5441635 -11.040744 -8.788361 19.712399 0.2900341 -15.953011 2.2371924 6.775631 18.12514 16.658203 -2.531422 -16.390142 0.21500725 12.1610365 -9.978504 3.0949554 -19.277674 0.57231027 -8.9103565 -10.532371 12.29481 -18.30756 -8.416451 -5.3261833 4.219419 4.625978 17.280293 6.454762 -6.093058 1.7993946 28.963394 31.879519 -13.187187 5.4619656 5.9731965 2.0497813 -10.1420555 -28.811686 -20.061708 -11.568543 21.459593 15.135386 -14.09893 12.335259 -4.546168 18.513731 2.8014398 9.516128 -3.1585164 23.644606 -8.93279 6.0642734 -13.596911 4.7919197 0.7827919 7.158762 11.879922	QSY9 succinimidyl ester(1+) is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion.
521300	0.3177426 1.0189028 0.83305055 -1.6158122 -0.7601346 -1.8337121 0.21177903 0.79085594 -1.1846313 1.6129613 1.8176831 -1.9306657 -0.10013421 -0.95314145 -0.4679856 -0.71466684 0.8447564 0.062271178 -2.0651314 0.94439757 -0.869012 -2.4230585 -0.68893594 -1.926777 -0.5846929 0.32621002 0.89852625 2.0817072 -0.75212574 -2.0457358 -0.22519614 -1.8835036 -0.5899999 1.4916254 1.374878 2.0586376 -0.409478 2.5558467 -0.053182244 1.9687865 -0.91012764 0.04596479 0.5532694 -0.8601377 -1.2418137 0.7451389 -0.037967548 0.67418444 -0.3082953 2.035198 1.4735677 0.3573711 0.7446855 0.9521606 0.48704833 -0.24031861 0.30809557 -0.21735834 -0.28314418 -0.7683104 0.11570802 -1.8780847 0.8313807 2.1102026 -0.31076455 0.5231047 0.5608086 -0.08036029 0.58306783 0.23170462 -0.011040846 0.7969786 -1.0671419 0.59448993 -0.18852758 -0.232406 -1.041738 1.2100434 -0.020358503 0.10024831 -1.0798744 -1.1832432 -0.2961715 1.1057788 1.2408949 -0.7752321 0.9972644 0.4608663 2.377946 -0.4584908 0.23646128 1.19907 0.30016166 0.92439884 -0.04398282 0.84721726 0.7381731 0.19901417 0.05511661 -0.31818432 0.7784306 -0.19816035 -1.5765342 -1.2036943 -1.3936235 0.07467568 -0.60516 -0.2455374 0.042771064 2.0646691 -0.8716396 -0.430952 -1.7913235 -0.55499643 1.1463201 -0.40009335 -0.08582133 1.5389113 0.2924236 1.6214468 1.2495098 0.3683894 -1.3523461 -0.28893164 0.46399337 -1.8629155 1.8767706 2.2799337 0.1097149 1.7378023 1.7965467 0.18564552 -2.803128 2.3726895 2.0283792 0.6494647 0.8380151 0.5784541 4.140685 1.4153609 -1.1973517 0.42821383 -0.800148 1.0772654 2.1765077 -3.5064497 -1.1842492 1.9112011 -0.8527299 1.1818858 -0.032271676 0.5935012 -2.1603937 0.061203435 0.054220214 0.45660782 2.1136208 1.6926384 2.6950362 -0.9671286 -2.6734316 0.1487869 -1.2084391 -1.6542628 0.26766604 -0.7929114 2.724282 1.0741154 -2.7300248 1.0488505 0.98867375 2.1160426 1.3511236 0.41491577 -0.8229044 -0.15060145 3.0533023 2.6413713 -1.2064693 -1.6725848 0.21707235 -0.07065018 -1.9474742 1.0329885 1.2148832 0.18519191 -0.87053376 0.7475327 -0.24687696 0.6849016 1.0917726 1.8513846 0.53875065 -0.18807508 -0.24564989 0.24254413 2.118156 0.9159765 0.01660186 0.3143075 -1.3241067 -0.4169607 0.7648661 1.5268114 0.3307914 -0.37547505 0.4893188 0.5490117 0.539149 1.7813156 -0.1283352 -0.21553244 0.69386387 -1.5108974 0.84534085 -0.24849553 -1.3807212 -0.91160864 1.2697551 -0.2572562 -0.45777038 2.2517416 -1.405096 1.4247937 -2.5196736 0.8978524 -0.7021862 1.4375604 -1.1952362 0.22189166 0.923248 0.24292716 -1.1165042 -1.0987056 0.26120335 0.24968687 1.2182925 -0.4875216 -1.8306259 -1.0865242 0.22789943 0.4860967 -0.085000694 0.2965015 0.7319645 -0.7458579 -0.19597204 0.3886441 -1.1675141 0.7215852 1.9881022 0.58109224 -0.47680995 -0.40920556 0.26120633 -0.8249105 0.80757 -0.41918454 -0.4209041 -0.7003163 -0.30193624 -1.9045938 -0.117257446 -0.5217772 0.8697284 0.31085843 0.750344 -0.42804492 1.0998862 -1.4250228 -0.3475154 -0.10281743 0.488651 0.66329753 1.368243 1.4413154 -0.9374094 -1.0451151 0.42267683 0.11058089 -1.3045119 1.0637656 -0.06967418 -0.05258645 1.2552902 -0.1725308 0.4510402 -0.5578063 1.425727 0.5130398 1.8413211 -0.058765784 1.8989556 -0.65527314 0.25259972 -2.7000923 0.49229234 0.09892291 1.122474 2.068684	1-hydroxybutan-2-one is a primary alpha-hydroxy ketone that is butane-1,2-diol in which the hydroxy group at position 2 has been formally oxidised to give the corresponding ketone. It derives from a butan-2-one and a butane-1,2-diol.
70698101	4.2191305 4.1392536 -3.7918174 -2.3984244 -4.473999 -3.2435439 -6.384101 0.73864675 -2.9227448 8.620316 3.9854264 -4.574171 2.39859 9.129069 2.9398167 -1.3480064 5.261752 -2.9944801 -6.0828586 3.4532845 -5.7123537 -5.8499665 -5.9981117 -3.8788307 -3.8370404 0.53036857 1.748397 12.730898 -0.683038 -4.2597938 0.13835056 -1.6628132 -1.3558339 4.2946906 7.1120853 1.3849604 0.07170689 3.3055408 -1.5907633 1.3703912 -0.9486804 1.6248019 6.9246163 -2.9109786 -1.8605591 -3.8035822 2.7339928 -2.8396885 -0.82842153 4.0995164 6.859195 -2.3264878 4.0785074 2.2351124 1.9297957 2.602077 0.70136726 0.65475965 -0.6518625 -2.0624614 4.1601815 -4.601388 -1.3444786 6.1436605 -2.5457206 1.5830745 2.0698671 3.1473844 1.6575615 -1.8224189 1.4550333 4.8679256 -5.632201 -2.8957176 1.4621905 -2.594309 -3.1549556 5.6408296 4.920583 3.5220056 -3.445924 -1.2361614 0.10242905 6.206605 4.2495327 -5.648823 1.487383 -4.713539 9.810027 -3.4279273 -0.05099684 -0.08924507 0.18401992 2.355988 -2.645978 3.3948605 -0.78349555 -0.1687789 -3.7768848 -1.5979791 1.584979 -6.8594337 -5.5875287 -1.6001482 1.9438814 0.87596923 -3.6124866 -3.6509125 -0.9252257 3.45801 -3.4978228 -1.2762854 -4.1278796 -0.503224 2.394287 -3.2604868 0.44138527 1.219778 4.8431077 5.47434 2.305325 0.97415805 0.5907112 -0.7461188 4.629897 -8.811418 7.677743 3.9510489 -2.2630823 5.9404974 6.475939 1.8696067 -9.769369 2.1707323 5.8824563 0.7672421 0.7351529 3.9183955 7.802307 6.0513053 -3.5427525 -1.6846834 -1.9567392 5.876766 2.6461015 -7.9705286 -2.4795165 1.9355897 -5.1078815 0.5428907 -3.84771 -4.0842185 -8.819567 3.9708705 2.7863667 -3.6303444 3.131509 5.0793486 4.2159576 -3.9599922 -5.164974 1.8587053 -3.073452 -6.244545 -2.2597184 -1.6771228 2.2974606 4.020541 -4.332205 -1.0057501 -2.3835754 5.242769 0.9953967 2.8990433 -1.1111692 -2.9939644 2.0176463 6.350211 -1.9334788 -0.92662364 3.7504413 3.5004823 -4.096054 -1.2355105 4.685466 -1.2237967 -7.608194 2.2234333 0.84954447 3.5007129 5.8482943 5.284221 3.077952 -3.1886115 -1.1214565 0.40213704 6.2493486 0.74421734 2.3760738 3.5039716 1.6186383 -3.2779696 3.543617 5.0779786 0.071157336 1.0775297 3.6947744 -3.750473 3.2109053 3.223104 -0.29849318 1.5872703 -0.082798995 -3.0219321 2.730347 0.94474536 -0.5820898 -2.8210824 0.8638723 -2.0277255 2.8264236 -0.04493645 -3.9373527 0.8333397 -5.2617784 -0.9791817 -1.2567955 1.134722 -2.156656 2.4774127 2.3716786 2.2155013 2.4704487 -5.45997 3.7192442 1.7306579 2.2293644 -1.7574792 -1.001262 -6.7367153 -3.0272195 -0.2617431 -1.4039352 -0.40260208 -3.8146455 -0.76719594 0.24979837 1.5799774 -4.632971 -3.0786242 2.0387154 3.8088548 0.6885699 1.9647461 0.78236395 2.077459 5.842207 -2.3599975 0.34324023 -1.1453744 -4.1436567 -0.9514633 -5.3776994 -1.6435949 -6.8133273 0.36700737 1.9696921 -1.1948233 2.4182568 1.344784 -2.3615143 -1.1283505 -1.4986207 5.171006 1.890981 -5.269996 1.1640955 2.5906649 0.16482967 -4.207728 -10.115267 1.0683415 -2.7302332 2.3384764 2.4113019 -4.6161594 -4.399421 0.2793707 3.2506814 2.5792074 1.8193558 1.1672065 6.404037 -0.62562007 -3.0315497 -9.061755 2.7037597 -1.1309941 -2.0505836 4.897011	Lobophytumin A is a diterpenoid that is cyclodeca-1,6-diene substituted by a methyl group at position 8, a methylidene group at position 4 and a 2-methyl-4-oxohept-2-en-6-yl group at position 1. It has been isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid and an enone.
4409936	-0.11995718 2.631121 0.24622273 -2.2375293 0.0038944297 -3.8849723 -2.7575998 2.0773747 -2.9872026 1.7692318 1.8663207 -1.7385708 0.3910456 1.2569842 0.7315799 -2.324417 0.49305633 0.20876846 -2.5148869 1.4905678 -3.4262369 -1.0154686 -0.8103401 -3.6577432 0.6856726 0.17922696 0.15334432 2.6458008 -0.75982046 -3.04464 -2.444358 -2.4079776 1.0853581 0.76389265 -0.43874413 2.1047313 1.6922431 1.8179574 -0.2383451 2.7435987 -2.623047 0.38835913 2.3937776 -1.1033245 -2.5543373 -0.73201215 2.8033817 -1.4789433 -1.4011385 0.819937 3.8299248 0.5624808 2.1000814 2.2766776 -0.7562395 -0.51594454 -0.043021023 -3.2838242 -2.5229633 0.55508435 0.18428162 -0.332825 -0.543209 0.8344019 -0.42068774 1.5903717 -0.84968513 -0.706946 0.11873963 0.6440704 0.027628213 2.1733732 -1.7777319 -0.1215629 -1.5162743 -0.78569543 -1.2290747 1.3064432 0.59936565 2.575549 1.2006395 -2.5524795 0.52777326 -0.11164071 -0.90398234 -0.64428395 0.68232065 0.094039395 1.3235253 -0.070260376 -0.5490734 -1.6596376 -0.42553568 0.72491866 -0.35438976 0.6956994 -0.42375726 -0.072486944 -3.3729572 -0.8451498 -0.7497852 -1.4330568 -2.0883338 -2.150205 0.14208204 0.285288 0.50636935 -2.7271142 1.2130482 0.676623 -0.86133635 -2.26128 -3.2284143 -1.1321659 2.2183168 -1.477545 3.3762393 0.14156649 0.35456768 1.911057 1.3600502 -0.9895018 -2.5217147 -0.83879405 2.8653378 -3.1632278 1.2140352 3.0437334 1.4233668 -0.29536185 3.39736 -0.19741175 -2.9350648 1.0467765 1.853922 1.6255642 -0.9791958 -2.7950802 1.7619286 0.9403772 -0.9301611 0.40508986 -0.21568763 2.731858 5.297559 -3.4835396 0.12682891 0.66530395 -2.0197115 1.5241394 4.3528047 -2.7306745 -5.411808 -0.13706423 -0.8436135 0.14068133 1.8951572 -0.013626173 1.3752427 -2.9524062 -2.3533401 0.14891118 -1.5342405 -2.1409156 1.8561496 -2.2259753 4.752836 1.3314443 -1.5799736 -0.4057464 -0.29361868 -0.5111635 3.160001 0.39134493 1.9825324 -2.0967362 2.561314 0.18187463 -2.6466699 -1.8789706 5.3327928 0.13233158 -2.5196166 0.109276175 2.1412396 0.44509763 -3.66542 1.7050154 -1.240686 0.8155887 4.2740984 0.08988592 -0.19647875 -1.4376054 -3.5012383 -0.41690135 1.7160614 1.3126941 -0.35370058 -1.1127154 -1.8353443 -4.143731 0.8217267 2.1461382 -0.1552077 -0.16162413 1.3308026 -0.39758748 2.8172784 2.29567 -0.6474092 2.5297103 0.75990504 0.085280925 2.8445587 -0.42433763 -3.3122845 -0.40630758 0.39457858 -1.2186832 1.0384113 -2.950251 -2.8859978 -0.1389656 -4.290526 0.43326998 3.264282 -0.40202296 -1.3921744 -1.5567499 0.62392783 3.6851726 0.19558421 -0.7652397 -0.3252213 -0.21347854 -0.07021493 -0.8459147 0.5297936 0.14477476 0.9320512 -1.5374606 -1.68131 -0.05340951 0.2705188 -2.3091977 1.0745834 0.582399 -2.5850904 0.8202977 1.9063392 3.0382376 0.4103292 -0.8460376 -1.8229946 0.21659714 2.736364 -1.8626351 0.027126528 -3.4767 0.159868 -1.9002421 -1.8729894 0.79998434 -2.7488348 -0.37854022 -1.3727487 0.12921458 0.86582285 1.5870422 -0.077364326 0.08491756 2.6224585 4.7916474 4.321227 -1.9938918 1.8209071 2.0709584 -1.6833669 -0.70763505 -3.2845714 -3.1584904 -2.6537461 1.8314912 2.2487237 -0.97531533 3.132805 -0.5007597 2.323349 -0.8900456 3.7358298 1.0103959 2.5301201 -1.3298725 0.46328303 -2.1074073 0.53862387 0.47869918 1.3860813 2.3720148	Phenylacetate is a monocarboxylic acid anion that is the conjugate base of phenylacetic acid. It has a role as a human metabolite, an Escherichia coli metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It derives from an acetate. It is a conjugate base of a phenylacetic acid.
5375199	2.2400715 4.816573 -2.1008332 -3.3218532 -5.6321387 -3.6725745 -4.2095847 0.03423758 -1.6992562 5.675494 10.324326 -5.6360273 3.0975552 7.190919 3.5623832 -3.0750446 7.895956 -1.263222 -9.5990715 2.604523 0.018068537 -8.469772 -3.1914423 -2.088349 -4.832476 -0.15525326 1.6489104 10.472845 -2.0509765 -6.8862395 -1.5304867 -0.7162552 -0.36968905 4.853619 6.4810553 4.5891767 0.014228918 3.4580526 -0.27483654 1.5689456 -0.72246903 2.242872 4.627128 -5.563627 -1.4082361 1.3688554 0.3775121 -2.5722208 -1.4470412 0.2843701 6.048613 -2.6590633 0.97291183 3.0779357 0.5023931 4.8078947 -1.998214 2.4119487 -0.56223965 -1.9767784 4.609664 -1.7593504 -2.6131504 6.8098536 -3.7637582 0.09011561 3.279222 5.281417 0.820608 -3.5331004 1.7835102 1.2919663 -7.7920837 -0.8151916 0.7516599 -1.832558 -3.4502163 6.161617 4.6933002 5.0189505 -2.1178584 -1.8348787 -0.9990555 6.9413342 0.69239235 -3.5951927 -2.7769144 -3.4468386 6.9258914 -3.2705958 0.25487694 -0.19245616 1.3877313 1.9018235 -2.8657176 3.7972403 1.5401871 0.819901 -4.3864245 -0.42331326 2.0334854 -7.6784186 -5.249159 -1.4960413 1.8768178 2.5466192 -1.8211435 -4.8049088 -0.1049937 3.9146705 -4.5509562 2.1290765 -3.8897088 -4.982582 3.7538674 -2.219682 -2.3201354 1.0397 2.0191457 6.4094887 2.251175 0.12965775 1.5052445 -0.8414444 4.7303405 -7.8641214 5.903421 3.058394 -1.9812617 4.954711 0.7932817 -0.33492005 -6.867661 0.13695198 6.133575 2.3159094 1.1072717 0.7328972 9.027211 7.406398 -1.0255061 0.16887422 -2.470275 2.6747808 2.5027492 -9.619952 -6.3564157 2.5600677 -1.8080139 -3.0744376 -3.6305082 -2.0256975 -7.593239 2.7405765 3.1239998 -1.6382457 1.0476048 3.4593613 4.3162193 -4.782995 -2.9810781 3.955535 -0.8900886 -2.8488405 -0.81869483 0.50657594 5.432602 5.2614193 -5.666613 -2.3193328 0.3665254 6.527591 0.33439642 1.6098123 -2.2111738 -1.9545248 3.6210313 3.7188935 -1.6354005 0.89155334 -0.37042573 -0.62829983 -9.143213 -1.192326 1.4186771 0.42453688 -9.754342 4.0273027 -0.999275 -0.035791896 5.7446923 4.454566 3.3896093 -3.9062166 3.4940214 1.1207311 8.45201 -2.817329 1.8541582 1.4112363 0.42846826 0.3937509 0.7897564 4.33647 -0.5804999 0.50759 4.651777 -2.9736757 4.921673 1.2979904 -0.4348222 3.7332664 1.762153 -4.3103747 5.6809072 -2.2047698 -0.5540173 -1.5226326 1.1956319 2.1508286 1.9964112 0.6009013 -4.0825396 0.59599274 -2.8598313 0.07742721 1.4904944 1.5605266 1.3120387 1.1891167 1.3893628 4.083375 0.47604185 -4.858866 0.75190246 -0.5171894 -1.1523004 -3.1448777 -3.790664 -7.349812 -2.2565799 1.4309498 -3.607632 0.8225144 -3.397128 -2.1388335 -0.68800527 2.3363965 -3.57714 -0.92626214 2.555999 0.8563348 -1.782544 0.8170882 -0.79380804 -0.14875928 4.2453985 1.002783 1.7460276 -2.6439831 -2.856593 -3.5821264 -4.9242477 0.9950957 -3.635913 0.85751295 5.052489 0.41973123 1.5481849 -3.182268 0.18097468 -1.2309641 0.14817718 7.1168113 -0.2773117 0.59819585 -0.37476796 5.5626726 0.19046956 -3.019409 -9.526613 2.3199835 -1.0851011 1.9646306 0.34478456 -0.612878 -3.5201795 2.330648 4.2596407 3.7815282 3.6266332 -0.114069454 5.099592 1.9340963 -2.758136 -5.2101073 2.3868046 0.40831923 2.5370677 3.9385335	2-cis-abscisic acid is a member of the class of abscisic acids in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry. It has a role as an abscisic acid receptor agonist. It is a conjugate acid of a 2-cis-abscisate.
21608699	3.8902025 7.4111676 0.9128155 -4.1717234 -1.7659425 -6.4922686 -7.2475214 0.51191276 -2.1980095 4.0759726 4.625411 -2.5014002 -0.37991348 4.7389545 0.79775214 1.4319632 4.071783 -0.019182015 -5.8471093 6.750217 -4.3157425 -1.2369547 -4.3232045 -4.14225 -3.6408367 -1.6699549 0.02626139 8.520489 -1.5023642 -3.3032475 0.57798743 -1.0249771 -1.5029792 2.467239 5.305292 -0.6670965 -0.02550058 4.610079 -1.7392215 -0.9017894 -5.221168 2.5387666 5.369558 0.3793382 -1.4022509 -4.0828543 3.8536968 -0.82011163 -1.5438728 4.7938166 6.217146 -2.8037918 3.019332 -2.026509 1.071008 -0.5038404 -1.3002092 1.1474258 -4.5363107 1.1870478 0.4574841 -2.4536834 -0.8618027 8.409067 -1.7745252 2.2723844 -1.2576768 -0.70487094 1.3157413 0.35821453 -4.0732408 4.7599397 -2.8328967 1.0841706 -0.58321875 -2.2582436 -5.4208703 8.349649 2.3213935 6.225388 -2.360939 -1.0408969 1.3832864 3.94631 -1.172559 -6.23855 4.5389156 -2.863771 11.099324 -1.922626 1.3248854 -4.284208 -2.8312938 3.0267115 -1.977095 2.9142985 -1.3320501 -0.26225123 -4.1276984 -2.3714578 0.21224667 -4.003047 -6.616649 -2.667739 3.7857113 2.082743 -4.091102 -5.823629 -3.0065353 4.5591664 -2.966255 -3.244218 1.1150658 -0.2296831 7.0002823 -5.028162 0.6837702 2.876346 3.6755908 2.9092753 1.0007225 1.2418808 -5.5122137 -1.6801447 7.153003 -8.910079 7.9052186 4.1902356 -0.038603798 2.1503654 4.819009 1.9057901 -7.856998 5.019068 5.5422473 2.1056094 0.92260516 -1.6997505 1.8896103 3.6428554 -4.296488 1.4225637 0.75363225 1.6656352 7.9114394 -3.822955 -1.9564245 5.1308675 -4.626105 3.2810123 3.9988906 -1.7600706 -7.797359 0.014834188 1.536586 0.06809179 4.67257 2.5874693 4.505826 -3.8766303 -6.218917 -1.1041865 -5.175996 -2.744464 -3.1597977 -2.8946712 11.467728 3.8992555 -4.555472 -1.1792294 -0.5530942 0.5753802 3.0482938 1.497985 -0.14954248 -2.0954845 3.6258886 5.7133055 -5.4547443 -1.214989 2.4528081 2.8302941 -4.5232854 0.22661674 2.6459706 -0.69402534 -2.8248012 0.40575796 0.6507042 1.5789526 6.61557 3.4119053 0.49045733 -2.740304 -2.1739116 -0.44201022 4.2287254 1.4155594 0.29991174 3.393933 2.5705974 -4.4760327 4.4312882 5.226688 4.898039 2.3375914 1.3072395 0.7733659 2.804714 7.1615767 0.8356436 0.33569425 -2.282856 -0.69768095 0.90619254 3.454587 -1.623802 -1.1106149 0.10564899 -2.3640428 3.365475 -5.456394 -2.7735677 -1.1099075 -5.4455113 -3.0502367 -0.33136725 0.1365861 0.48428273 2.6940415 3.3212495 3.2999244 3.2796955 -0.21255457 0.52821267 2.6791396 0.9024904 2.0748746 -2.1885064 -1.6189177 -1.4605209 -4.506636 -1.4520336 0.3145612 -1.9445738 -2.368326 -0.20733306 0.91262925 -4.675235 -1.2429234 1.2958585 4.492834 2.0481644 -2.081365 -0.5329824 2.5614252 2.8077712 -6.536881 0.73652434 0.029660821 -3.414875 0.11370858 -2.790374 -1.1793371 -4.2719064 -2.9681358 -2.8994508 -0.9662992 4.125261 2.3469133 0.29933193 -2.930854 -1.0005699 4.9783516 10.216384 -3.2024417 0.30463812 -2.3569186 -1.4805884 -3.4006793 -6.606744 -6.983676 -4.225288 3.7802923 2.672732 -5.485777 0.2678012 -2.8685272 4.616955 -0.06217987 1.7108706 -0.7334559 9.673069 -2.5191298 0.6181095 -8.430752 -0.21744472 -2.014637 1.0915647 4.538919	Atropinium is an ammonium ion that is the conjugate acid of atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate.
24906325	-1.210102 10.872699 -3.9756558 -7.398741 2.3576689 -10.117271 -8.634758 8.414279 -4.3897524 7.098132 7.4739246 -12.624158 1.3287321 7.5989933 3.384403 -6.6990376 0.33579296 -0.1824565 -15.889281 4.6288567 -9.157757 -5.4639263 -6.2700057 -9.477825 -4.2367735 2.349494 -0.6379534 7.423216 -1.2795608 -11.35932 1.1939498 -0.25383112 2.4855113 9.571361 6.042468 5.4635487 0.19088726 7.6612415 4.509658 1.356227 -3.5423603 1.6467569 -2.072891 -3.6971447 -8.896267 -0.7307498 6.1649866 -2.0000951 -1.0630517 5.937027 9.217347 -0.64487535 5.372206 7.7282605 3.4222329 -2.1874557 1.1352135 -6.4340105 -6.299032 -3.3113148 -2.0852687 -2.163736 4.5930696 4.1960244 -7.33918 2.4315653 1.9393249 1.0605242 -1.611922 4.1678247 1.0824059 2.2220895 -10.573759 -0.7745936 -5.9119167 1.5547638 -6.7413144 4.4871297 7.5511994 8.483035 -2.4643626 -7.555328 1.2392435 4.228121 0.5173473 -0.3995617 2.2991161 4.497109 5.847998 -3.7748752 -3.9850464 -4.4052153 -1.0976562 0.508337 -0.8213558 0.72500986 0.8177154 -3.3843377 -4.366547 0.08019924 -0.85872394 -3.9032202 -8.079329 -3.3542752 1.7601186 -0.7315976 1.849504 -2.490532 0.16878653 6.4639707 -8.344365 -4.2148 -9.531242 -5.567677 9.871319 -3.8024926 7.7099347 6.400383 4.5128355 9.738015 7.6376257 -4.0576515 -10.944758 -1.6938152 10.167022 -7.9254475 16.593088 10.336048 -1.295311 5.299389 11.568883 1.278698 -13.372944 7.176526 12.211654 2.7651536 -1.9669045 -5.2321854 12.189882 5.349868 -2.392575 -3.7990968 0.6317807 9.428073 10.691087 -9.225831 -3.0767033 7.28649 -13.624079 1.6411778 10.538378 -3.547212 -16.62186 1.3483332 -3.7729895 -2.5371547 10.025457 2.9410484 6.2869425 -9.410493 -4.63219 -1.6864245 -9.626753 -6.147166 6.0366564 -11.177208 16.587776 7.815144 -3.1137836 0.09485167 -0.18342872 -3.318491 9.9943285 -0.6045497 4.852688 -5.079868 8.320555 2.4079468 -4.524619 -4.541627 8.425503 -3.656556 -2.983585 -1.2715341 10.129329 0.3989297 -7.629248 4.9524894 1.2915939 1.0537672 15.8891325 1.8377297 -2.204805 -2.9137309 -6.869326 -2.2496111 -0.086812854 -0.7410094 1.271919 -3.4328797 0.5009765 -9.877184 3.111576 6.535315 0.4478004 2.0929575 4.3977294 -1.3612542 11.41131 5.43955 -1.7598056 11.105854 7.018749 6.6512914 8.21002 7.189125 -3.4555194 6.357934 -0.20012963 -2.0118551 1.6097144 -15.33912 -10.999921 2.1342344 -13.235829 -0.98062885 6.529461 -5.7190113 -0.36451107 -3.194614 -1.1949582 9.507521 -4.240575 -6.074431 0.67596614 5.5547175 3.9770534 -1.315419 3.9382396 1.1840459 4.492569 -6.314687 -5.235651 -0.3355227 -0.1749487 -4.97489 4.6466804 1.1654538 -4.418082 2.3765364 8.5694065 4.578137 5.165741 4.61352 -4.99686 2.4322548 7.5920897 -9.145008 1.5903219 -9.182113 0.15319706 -5.92078 -6.016081 6.215073 -4.238623 2.1249504 -0.98479307 3.2584991 3.9992807 3.9464188 -1.7826713 3.5391157 6.5973654 8.785933 15.442087 -7.9599366 5.207857 1.5669296 -2.546787 -1.7186352 -6.727408 -6.6748986 0.14424366 6.0991354 4.970698 -4.3188024 5.680787 -2.4079816 2.9499876 -5.770223 8.204648 -0.71003276 7.4509683 -5.869357 -0.9461197 -9.022435 3.1892655 4.067524 2.4920082 2.13589	Methotrexate(1-) is a dicarboxylic acid monoanion. It is a conjugate base of a methotrexate. It is a conjugate acid of a methotrexate(2-).
53239736	0.38989806 23.983433 4.0377655 -40.56308 2.0143473 -45.41672 -6.3880043 19.198944 -13.170561 6.9995794 16.010914 -32.051826 -2.028934 -14.640663 -7.550729 -22.051968 2.5140278 -5.364588 -39.120663 24.43562 -35.49491 -31.453289 -22.625788 -37.087902 -19.034248 16.825895 25.946182 20.71634 -16.919218 -33.2704 4.091263 -16.31123 2.8360186 36.174442 22.487427 20.12552 -5.326845 28.313072 2.2299209 39.906 -19.526686 -4.8880086 -7.3202925 -0.90229774 -44.09628 -2.1225753 0.5097735 12.642226 -12.71888 36.08251 26.661482 12.077765 9.187261 20.232426 28.88036 -4.725172 22.863747 10.943875 -5.3506436 -15.187576 0.37538412 -20.508 32.04855 20.75683 -24.14013 16.024044 22.229841 12.954771 1.7714291 2.5609639 3.6300066 28.319107 -36.995132 3.9764695 -17.880085 -4.7660003 -28.632948 3.6103673 6.9159393 29.648617 -41.12501 -27.348822 -16.94751 30.779928 26.437141 -17.983564 5.3458 22.691212 34.85065 -4.4208255 -6.4885573 2.1307764 -6.5289454 25.231356 -5.09916 4.9428744 7.123853 -4.480836 -15.373647 10.86825 16.673698 7.3697248 -27.300472 -18.372074 4.683803 -12.046144 -16.359358 -2.538209 -4.2275386 35.216934 -31.81126 -14.529787 -24.708843 7.6090965 17.155312 -17.922602 4.590914 25.347403 12.562054 31.45089 22.312197 -3.3822515 -26.080376 -3.1360087 21.985754 -42.626778 53.224056 45.579548 -9.153257 21.60804 44.55702 5.150895 -32.03367 39.855247 39.590454 -10.202774 -7.23919 -4.3889623 62.260082 6.808259 -8.693622 -15.185122 13.4581585 31.566868 44.423294 -49.447563 -13.193759 34.189087 -37.741558 1.3301203 16.699984 0.006289661 -20.52133 13.1953335 -7.3449774 -0.8758614 41.256798 24.26839 42.71695 -20.133911 -52.41684 -0.29272807 -26.274513 -29.138336 12.89188 -32.72128 59.583405 20.586721 -26.897898 3.161734 -10.280835 23.813711 16.053825 4.0209537 -3.0024233 -16.715282 51.298306 47.740517 -47.96101 -51.91405 24.437273 -5.7795033 -23.37716 19.15246 29.622656 13.875057 -7.64547 2.7881973 15.461143 26.760065 39.821125 30.48647 8.978184 -18.086737 -14.1991205 5.6823845 15.324361 17.427034 9.427574 -6.7877727 -17.927435 -17.306442 14.221657 30.33304 -3.7067728 -10.93828 19.958294 19.187593 17.57915 25.557825 9.8061 1.2091403 2.5717883 -8.8769 11.398743 21.80832 -35.224876 -5.9908657 16.0467 0.7896548 5.741339 13.447499 -22.096838 15.365424 -41.01216 -0.7965538 -13.398573 13.328277 -28.568607 21.086594 -2.521361 6.524642 -36.22221 -16.68466 14.410305 16.285353 28.461067 0.8427529 -9.91189 4.092578 15.316632 1.3196863 -7.0701923 -5.3416095 15.155304 -16.197416 -0.48598152 -7.7634687 -22.386465 11.555318 40.952595 14.903798 -3.5950172 16.833344 -12.0085 5.189912 35.20372 -21.225267 6.0197253 -8.931093 3.8495498 -31.76075 -6.512991 2.6413004 9.263047 1.424195 15.443476 19.849077 34.233665 -17.834263 -11.752198 4.897921 16.45854 18.232204 40.256454 -1.9370577 -10.146903 -4.4619565 -10.899798 -1.5377004 -22.775936 2.504993 1.2391211 8.720948 34.26535 -4.9304805 -0.56844366 2.770936 21.16636 -11.879529 47.756863 -12.034178 33.72602 -14.299053 -6.636546 -43.13257 5.704003 0.7689413 23.160172 17.782164	Gly-Ile-Ala-Gly-Ala(thiazol-4-yl)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
71768082	24.977734 62.383106 -5.2358847 -3.4275577 18.701988 -70.79695 -25.187614 47.381775 42.89082 27.042841 32.447407 -50.334774 -8.569689 67.71579 19.63964 -6.631188 24.724102 -1.8123463 -103.040504 46.531307 -40.232822 -37.669083 -63.226765 -20.65086 -43.236145 -1.3857608 -13.859357 47.430992 -3.6985664 -43.625797 9.610432 14.664989 15.908207 25.654768 60.158104 1.6643617 11.726596 39.056118 3.30333 -29.33295 -29.532969 22.761265 -3.553123 -18.529512 -36.907314 -3.505131 17.832947 0.12816423 9.263221 19.543293 44.914158 -26.580011 25.207697 27.54046 33.876724 -22.260935 -12.2349825 -20.415579 -38.373455 -26.221516 7.6136045 -12.835819 18.479166 36.391613 -27.497911 -4.2916484 3.6188169 16.568937 15.410251 6.4740562 1.4131866 8.722196 -46.555927 16.24734 -3.740009 7.796797 -53.59297 46.57935 23.989216 25.600885 -15.363124 -30.214207 17.703796 25.383635 -14.53353 -3.9083028 48.173275 8.372284 41.53123 -44.747997 -13.713877 -12.360674 14.147269 -3.2324972 -22.367203 1.7910058 32.363068 -14.156442 3.484572 -12.30793 8.776466 0.6683984 -50.631218 -3.1166477 28.755241 -2.9384568 21.733826 -20.399311 8.102129 50.950577 -37.34594 -4.068178 -9.470301 -12.325196 59.436142 -16.323982 0.5883576 1.4937773 54.19891 29.291868 47.835854 -7.7179875 -87.46167 -3.9123058 47.21962 -57.8887 86.16303 29.93208 -10.146155 45.605186 23.199076 13.42234 -61.205853 58.835697 90.57765 10.0215025 36.572483 -1.7293062 49.648342 63.943756 12.518282 -12.877886 11.043963 33.79104 76.274315 -26.47553 -20.807615 78.79016 -63.68609 9.153544 54.817 5.174506 -84.925705 -7.121821 -18.170628 18.368376 64.26709 52.842667 48.195328 -31.422886 -31.077463 -12.280771 -83.641014 -12.821907 9.555994 -44.315754 103.68515 29.847515 -31.044836 -16.320963 20.270462 -2.210278 50.73213 -28.2872 10.756922 -13.475343 42.106857 9.584932 26.835005 26.716803 -6.883789 4.320428 -4.1130133 -18.710129 46.086685 -12.842112 -2.6557028 -18.13924 -0.4303733 -22.917974 52.902664 5.6207952 -0.9585577 -9.324241 -20.166506 23.778755 -13.693423 -28.587704 -15.005078 0.92831516 2.3698885 -29.402533 29.85562 38.955788 30.334648 21.301214 8.792768 -37.588593 30.799398 37.52704 19.729853 18.974411 -10.42885 39.027233 -6.7734356 39.33249 15.621665 28.939926 6.4458 -22.070362 -11.525498 -76.140015 -24.539581 10.813597 -34.554104 -42.365627 -15.4871435 -23.895323 20.640738 -26.76654 1.6570597 33.82624 4.4166536 2.2970712 -14.154703 8.135184 44.08899 -3.3171985 -7.186799 -20.15395 8.080327 -35.422173 -24.538776 -1.5056155 23.535812 -9.651681 9.636593 -23.174803 -8.153139 -15.69612 26.686451 28.790161 22.566296 -6.300019 0.9420166 39.29711 -7.036254 -71.23532 -20.659641 -13.277602 -22.561777 -12.233788 -13.860268 15.675857 -2.7114859 -20.504213 5.291884 5.9370775 -1.2259312 6.6010456 9.458719 24.167175 26.747927 -20.796364 71.70526 6.930782 18.855547 -35.13567 -5.2513666 11.192595 15.20216 -37.737064 -14.166843 7.0762296 14.250641 -54.802727 -7.018031 -28.71965 15.7576475 -22.583015 7.1716695 -18.727894 53.273174 -21.195715 5.2007074 -38.197174 -16.428028 11.977676 -3.8759594 17.415407	5'-AATTCAA-3' is a single-stranded DNA oligonucleotide comprised of four deoxyadenosine, two thymidine residues and one deoxycytidine residue connected by 3'->5' phosphodiester linkages in the sequence AATTCAA.
16069995	0.01483573 4.125598 1.9679233 -2.9847808 -3.5971048 -6.2202597 -1.2822921 1.3562827 -1.1329764 1.5216441 2.963702 -3.654952 -0.6226883 -1.1236676 -1.251684 -0.9598162 -0.85817254 -0.7745907 -5.720332 2.5950217 -3.8630025 -4.6026807 -1.7780343 -3.722157 -2.1609035 1.3445164 2.3007612 2.4569805 -1.7875812 -3.8957613 -0.86573124 -3.7100296 -0.6926387 2.3428967 2.7206686 3.0764263 -1.1994264 2.8652468 -0.94054973 4.566282 -2.6090636 -0.11882731 -0.5031764 -0.73905385 -2.2611175 1.4189438 0.09323863 1.7079875 -2.5937777 2.913976 4.370619 0.81405306 1.3790107 2.0202048 2.9961643 0.40827036 1.768154 1.0103662 -0.91274697 -0.96252376 0.18865624 -2.679639 2.115404 2.4922593 -2.0921435 1.2694151 3.2819216 0.736442 -0.13298282 0.580862 1.6009448 3.8473475 -3.1122751 -0.5000774 -2.7293682 -1.3956724 -3.0537841 0.15229434 0.38525644 2.0763996 -3.1623967 -3.6444402 -0.50216466 1.1922833 2.231328 -2.850244 1.1332755 3.171555 3.0517845 0.9381445 -0.13622552 -1.4366679 -0.73142236 2.4650898 0.1605435 3.0669994 1.1810567 -0.046164855 -2.7184684 -0.42925534 2.8966572 -0.51235247 -3.005637 -3.5297618 -0.3034629 -2.5585763 -3.094221 1.966669 -0.04668641 1.406577 -0.7900615 -2.585716 -2.3675518 -0.048783123 2.8307369 -0.68033177 -0.7554432 1.786234 1.7818713 1.9412019 1.5569323 0.12990132 -3.6220372 -1.1386851 0.10722469 -1.6218985 3.665804 5.0600467 -1.090116 0.6993396 2.6418207 1.2915174 -3.8013442 2.5185504 3.9866085 -0.15598261 -0.50412726 -0.53433913 6.8874006 0.04065962 -1.5497767 -0.64809656 -0.25440997 3.3993871 5.670409 -5.6509304 -0.42409548 2.5765953 0.1454982 0.9425597 0.47204328 0.66420513 -4.4343605 -0.16069499 1.7831702 1.1877944 4.437794 2.2526968 3.3757632 -0.8223568 -4.4025273 0.7511063 -0.6233007 -2.53182 0.821296 -2.2397861 5.7365184 0.6757103 -2.1997366 1.832381 -0.3152179 3.520068 1.8808972 -0.8644467 -1.3178935 0.25464165 5.480463 5.5731606 -1.4082932 -4.88228 0.40617436 -1.3091311 -4.4183636 1.8241758 0.9924363 -0.73558474 -1.2403162 0.86478966 2.2788973 1.7159472 3.0395763 4.2337437 1.211421 -0.805331 -0.8659054 1.7646811 2.839599 1.3902417 -0.42253208 -1.2925991 -1.8728709 0.4193762 2.2242706 2.833016 1.5188437 -1.1480002 0.56166875 0.75565004 2.3431268 2.0227575 2.4785397 -0.6638899 -0.12444 0.6528373 1.1481395 1.3209243 -3.2467556 -0.66320544 3.2483838 -0.7231898 -0.019983917 1.4042547 -1.0396025 2.8947542 -4.863729 -0.28027466 -0.8914817 2.3371227 -2.7436473 2.135549 1.1678908 2.1515555 -2.1719913 -0.16904104 2.163524 -1.9574429 1.7626415 -0.74437416 -2.7182128 -1.2880731 0.9848807 -0.49828345 0.15975866 -1.2143689 4.0186524 -0.99263155 -1.8359414 0.50606716 -1.5325899 1.0846993 3.7337198 1.8303956 -0.8891194 2.2596946 -0.33492678 -1.0607885 1.881914 -2.0609474 0.42298973 0.8281447 1.103532 -3.39579 0.37968388 -1.1577394 -0.36342603 1.1895038 1.4941024 0.5512765 3.2342038 -3.211982 0.8958154 0.5455888 -0.6553494 1.5941168 4.25089 2.841546 -0.10174215 -2.5128102 -0.9785405 0.17294995 -1.5072092 0.9880294 0.046386108 -0.36086893 3.785112 -1.0719323 -0.65951324 1.0804745 2.6485047 0.8315471 4.501002 -0.9276899 3.853686 -4.049996 -0.7279757 -4.3944836 -1.6547413 0.10980311 3.7835188 1.8836273	2-dehydro-D-xylonate is a ketoaldonate and a member of xylonates. It derives from a D-xylonate. It is a conjugate base of a D-xylulosonic acid.
6291	3.4684806 5.226738 -1.2020601 -1.175991 -2.9437175 -4.63716 -8.525261 -2.5682354 -0.20204943 6.4442434 7.700361 -5.717187 0.5416385 11.087724 2.9570348 0.9885267 7.958312 0.40118444 -8.953299 6.1559095 -3.405685 -3.4460046 -6.3018503 -3.1315644 -5.393158 2.2225454 -1.8437463 13.493035 -1.6988883 -4.9574337 1.8968091 0.94675 0.26631993 5.650816 6.8573117 -1.0907154 -1.1786993 5.7673454 -3.1340466 -1.7185656 -5.635964 2.2613213 8.573717 -2.796808 1.1622325 -5.5048594 4.0721045 -4.314226 -2.949183 2.666494 5.665128 -4.4487343 3.532577 -0.18258274 -0.21496329 5.7814736 -1.7889031 3.9851334 -2.397987 -0.36134177 1.1168706 -4.461548 -4.956903 10.127809 -0.3297359 -2.7791698 1.070371 1.1229557 1.7663369 -0.89507186 -2.8107467 2.9810228 -1.8595535 0.3547536 2.7946606 -3.6384375 -3.4651456 9.294437 5.1129684 6.384708 -0.45130366 -1.9373846 -0.81448996 7.2260284 0.22457908 -6.9864397 2.9854171 -4.460514 12.686199 -4.4316473 3.1846123 -4.5770497 -3.6330328 1.1130799 -1.4026372 4.226923 -1.5155091 0.14718355 -3.9014258 0.044072315 1.0834395 -7.488677 -7.383553 0.45031318 4.942321 4.550137 -4.3935084 -8.9255295 -4.470188 7.9357023 -5.588351 -0.031325057 2.7706094 -2.5567138 8.518097 -4.190326 0.13075012 0.09148724 3.262273 5.8644285 1.9131349 1.7588553 -3.3373702 -1.102869 8.730613 -9.698193 7.8895864 4.598763 -2.7875776 6.31139 1.9449581 0.116835244 -8.253497 0.25954497 7.4257207 3.7645197 3.7813222 1.9093211 4.792458 4.963576 -5.246577 0.92289233 2.56465 2.4059248 1.3558501 -4.9484987 -5.614649 3.0619755 -4.2080703 1.8344058 -0.9049394 -3.24596 -5.810256 2.1191616 2.98489 0.48439938 3.176212 2.6680048 3.3359299 -3.2431412 -3.955446 1.212789 -5.214936 -2.7050412 -5.5503263 -2.8721678 7.6906314 2.7863905 -2.9980729 -2.9252615 -1.6659142 1.7448384 2.2465143 -1.7901579 -0.6379926 -3.231971 0.8615903 4.066744 -4.491861 2.5342033 -0.50684845 4.661276 -6.609891 -1.8402109 5.883729 -0.3011048 -3.9334953 0.76956403 0.3813686 2.4087155 6.9946103 2.2032018 2.7484775 -4.779205 0.08085169 0.5234563 5.9761024 -0.8734365 3.139011 1.8392792 4.931351 -0.98203844 4.3293815 3.7378843 5.7272143 3.8506873 0.91217804 -0.4801327 2.3494122 4.3110995 -1.4662137 1.6097289 -2.3629973 -4.810397 4.8230376 2.6896622 0.26825354 -0.5673733 -0.023426473 1.5558035 5.9502063 -7.5346136 -4.0018406 -1.808469 -1.6044047 -4.799373 0.47654954 -1.6752548 0.014215123 2.8761947 0.3402591 3.0332835 4.2532763 -1.8480337 0.5552623 3.483037 0.09410898 1.8916905 -1.8937879 -5.922013 -2.86876 -4.410965 -3.6537528 1.6896434 -6.019581 -2.501195 1.6820552 3.2472947 -2.7489367 -3.0424948 0.9441857 2.84762 2.296353 3.0270205 -1.277432 4.2979193 4.0892463 -4.2389126 1.2543242 -1.1076171 -5.115758 0.92630893 -4.845876 -0.36132336 -6.6508613 -5.2012987 -0.19743218 -1.9622446 3.129705 0.19740167 -0.706226 -3.4746387 -3.3715434 10.10982 9.93918 -3.9561567 -0.26222688 3.2625363 -2.2745001 -5.7235703 -10.322608 -8.022744 -4.336665 3.5488105 1.6874926 -5.6021295 -6.230771 -1.8954804 8.179102 3.5475855 1.3980398 0.3341562 12.009091 -0.46079856 -0.63963854 -7.7135134 0.9103015 -2.2707162 2.7180896 6.4049916	Mestranol is a terminal acetylenic compound that is (17alpha)-17-ethynylestra-1(10),2,4-triene substituted by a methoxy group at position 3 and a hydroxy group at position 17. It has a role as a prodrug and a xenoestrogen. It is a 17beta-hydroxy steroid, a terminal acetylenic compound and an aromatic ether. It derives from a 17beta-estradiol.
53738827	2.767013 4.0843716 2.356788 -11.22395 3.6154425 -6.5028687 -2.2490778 9.78589 -7.8237343 4.792821 5.8362966 -13.234605 0.49577102 -5.900928 -3.2136097 -6.4524584 -3.6754687 9.131072 -12.260507 -1.6546496 -7.9251714 -5.084222 -0.25620687 -21.610651 -2.7994153 13.831843 0.66960114 12.060861 -9.000397 -6.7427998 1.592325 -6.974331 0.22174726 8.554264 9.190801 8.910813 -9.665373 23.397608 -4.1731496 11.78061 -4.5770125 -14.896774 -0.45396844 -1.9297132 -15.517479 -0.50937665 -5.0388756 5.590478 -1.0919296 10.48217 9.571364 5.9141765 8.636676 8.757831 6.8468046 -12.164658 2.1309793 -2.1469207 2.584625 -4.597395 -3.549961 -16.633574 1.042333 18.560099 10.19686 -0.08215137 -2.6461055 -1.5217907 4.0902724 -3.858805 -0.51322126 -3.898535 -5.047526 10.314761 -3.0364263 -0.5559047 0.20441183 8.812607 1.3154863 1.1371626 -10.7385235 -3.9721587 0.6704178 9.8008375 3.6016607 0.034078196 5.006219 5.0846853 17.692219 -8.974236 3.8620224 11.31195 9.532448 -2.2131863 1.8001009 -3.339106 1.4428219 -0.90797627 7.649613 13.398344 8.316469 8.101948 -8.076748 -0.8245956 -14.024913 9.086435 3.269275 4.196481 7.1712265 13.696589 -6.714634 11.667554 -11.300108 -2.6580012 2.465218 -2.964849 -1.1384773 5.554507 8.24995 16.07061 17.539574 7.3725786 -13.016233 -0.7800596 4.8647857 -21.196503 9.317014 15.035294 2.1132395 7.940188 17.311758 -12.398317 -4.8073926 5.2410984 9.774013 -4.0284114 8.641439 4.8480477 20.896036 -2.6399312 -11.98527 3.031939 1.6803814 7.896066 17.159739 -22.860691 -9.923355 17.588312 -12.736128 2.6829405 6.785963 -1.1430296 -8.850005 4.486151 -9.715136 7.387796 10.078917 16.33581 22.701979 0.51657844 -14.722221 3.010283 -9.398559 -11.333701 11.652966 2.895896 9.088167 15.12283 -5.876679 11.73108 6.219388 11.834681 -1.9504948 0.48860827 -3.9718285 -1.5888714 20.7919 7.1471214 -20.657148 -20.420198 1.8786703 1.1861649 -7.401882 2.0701818 11.203414 7.8776345 -2.9319808 0.5941884 8.580669 14.608194 4.7296195 18.994917 -5.870758 -0.19458804 -2.3472645 3.362709 0.51250446 11.598158 9.298791 2.286833 -12.560012 -1.716101 5.7413507 6.2247906 2.6621113 -14.691826 1.5388606 0.6104689 -0.3349577 0.4253656 -6.267809 -0.8153211 8.481061 -15.700742 1.2064782 -3.3613648 -13.148849 -2.0610497 14.1516485 -6.5080194 -5.6783733 8.8808365 -8.440622 7.5793757 -28.201597 2.999052 -7.5454483 1.0998708 -10.476623 12.758553 -1.479658 2.511852 -9.94939 -5.7357326 -0.6046255 0.78779733 17.532259 1.994544 -6.221091 3.471659 -1.8938711 -6.9446945 4.337412 -3.7100077 5.243907 5.866102 4.9729967 -4.805557 -6.5933924 11.40267 9.703056 -2.7787528 -2.6153812 3.8281767 1.8757383 -4.8434696 8.988617 -13.356495 -11.996903 -7.469277 0.88560253 -10.004695 -0.056152273 -6.306733 8.06464 -1.2448381 1.7296547 -12.240718 11.463481 -5.0666547 -10.147851 -5.447226 2.7054465 4.4229712 0.2762392 18.1445 -7.630617 -7.9895744 10.490504 -7.914917 -8.906988 -2.8504102 -4.29108 -6.343319 12.955773 4.995835 2.2242272 0.5916169 10.387211 9.454306 12.4987955 3.0955982 8.0491295 1.4361706 5.402061 -11.2709255 10.679466 -1.6868957 8.570663 8.963088	Omega-hydroxydotriacontanoic acid is an omega-hydroxy fatty acid that is the 32-hydroxy derivative of dotriacontanoic acid. It is an omega-hydroxy-ultra-long-chain fatty acid and a straight-chain fatty acid. It derives from a dotriacontanoic acid. It is a conjugate acid of an omega-hydroxydotriacontanoate.
19962462	0.4917747 4.727633 -2.2671998 -2.7274358 1.1284106 -4.2866178 -4.685391 2.6201894 -5.3594933 2.2633605 3.1218667 -3.465825 1.8915744 3.6780279 1.8729064 -2.5912204 1.6804732 1.3345838 -4.319234 2.7401197 -2.7962487 -0.62050974 0.74134064 -4.786737 0.74568653 -0.62491155 -0.7393787 3.600092 -2.0622387 -4.0704107 -1.7284493 -0.8717136 1.5839783 2.5947094 -0.88567626 3.6686854 2.452346 1.7287921 -0.5827784 1.5143787 -2.174371 1.6457862 1.946843 -2.0966673 -2.704164 -0.82292044 5.7387776 -3.4034991 -1.144599 0.3566332 4.8155055 0.7571288 2.4622896 2.322761 -2.326142 -1.2792867 -1.8156043 -5.2666807 -3.3926392 -0.24719582 -0.024443842 -0.92012894 0.34937242 2.2422574 -1.2365901 2.8383203 -1.7623284 -0.58444554 -1.3474858 1.8435814 0.080210894 2.5362375 -2.5611894 -0.21223144 -1.8159055 -1.3309232 -3.7317712 2.6993015 4.4013033 4.845136 2.506629 -2.7777066 1.3014095 0.77281374 -1.9716374 -0.54635364 1.7545744 -1.0920719 5.1389575 -0.59286124 -2.1346445 -3.9116418 -0.36114705 1.9400206 0.1366819 1.7501614 0.45245612 -0.76077306 -4.441819 0.16593325 -1.6474932 -3.685375 -3.3754568 -2.032279 1.3407258 0.82524204 0.35619244 -3.6938112 0.7680627 1.8454959 -1.0995827 -3.2616606 -5.139994 -2.5202951 3.0195117 -1.9567178 4.3672223 2.1300538 -0.9099543 4.1585035 1.4695449 -2.3871675 -3.0450943 -0.5091055 6.1645455 -5.0340395 4.111421 3.3564868 1.9154003 1.7615274 5.385988 -0.17309773 -6.2721868 2.2424445 4.0956492 1.7531155 -1.8882865 -4.208507 0.14849606 3.3246424 -2.3488705 0.79777807 -0.27569437 2.2025902 7.092164 -4.6984377 -0.7607654 1.686524 -4.588666 2.1996663 6.2869096 -4.3237114 -7.621568 1.3182098 -1.6476368 -1.6379739 1.790429 -0.18901753 1.2444875 -6.550722 -0.39646277 -0.27800038 -3.88694 -2.0360425 3.4660535 -2.437366 6.916458 3.3644354 -2.285627 -2.0954485 -0.5267338 -0.8907265 5.13895 0.89139634 2.6450353 -2.7840078 3.8945653 0.56350726 -4.6571026 -1.0573791 6.7205577 0.26914454 -3.7130048 -1.7649204 3.1737173 0.22638929 -6.1147995 2.8237257 -2.0140343 0.14828292 6.6745296 -1.3565264 -0.12905484 -1.8023208 -4.0169435 -2.7821307 2.8588428 0.544965 -1.1999997 -0.6366505 0.3269778 -7.7938194 0.8637775 1.96647 0.21812157 1.1486653 1.562659 -1.4385942 4.8961496 2.7800047 -0.82426125 5.626297 3.1119392 1.5812352 4.6278024 1.6009481 -2.8152542 1.5702416 -0.7018296 -2.387353 2.1925235 -4.6236844 -5.024617 -2.7670758 -6.4866896 0.8153251 4.7965765 -1.9009936 0.6493094 -2.508376 2.5795894 6.2406244 1.1483511 -2.5847836 -1.0991647 0.875744 -2.5522609 0.032308746 1.2250863 -0.02786541 1.0091952 -3.4762394 -1.9708397 0.5927159 -1.9335092 -2.4182444 3.3538089 1.094794 -3.5137138 3.096263 1.8065528 5.1017623 2.5817666 -1.7148507 -3.5877755 0.14807518 3.3549669 -1.4659365 0.87409645 -6.2757635 -0.44993955 -1.7995216 -5.1081753 1.681267 -3.4774406 -0.64197385 -1.8041267 1.0093515 1.171755 3.703919 1.2595125 -1.2095965 2.5820446 5.815657 5.5774174 -4.6142416 1.5557649 4.3693404 -0.767981 -0.8081543 -4.9714236 -4.464291 -3.463921 4.8273826 1.3688502 -1.1151001 5.152315 -0.4216976 1.8665948 -1.2627167 2.4353597 1.594377 3.4888203 -1.6366491 1.5515566 -3.391908 1.4380609 1.8610257 0.630286 2.7429385	Decarboxytiaprofenic acid is a thiophene substituted at C-2 by benzoyl and at C-4 by an ethyl group. It has a role as an epitope and a photosensitizing agent. It is a member of thiophenes and an aromatic ketone.
92904	-2.3675113 4.0297165 -1.2838091 -0.76158565 0.39493504 -6.044627 -2.8179982 2.0593534 -2.4008899 0.8352891 2.140482 -3.3759727 1.6870794 3.8201401 2.4427443 -0.7540237 1.7156768 1.465739 -7.2465997 4.33664 -4.0967727 -2.8776786 -0.33412558 -4.5087237 -0.7963801 -0.44904467 0.21809681 3.9992425 -2.375502 -2.7219412 -2.0905385 -1.9569405 2.2236507 1.2919238 0.72046804 3.301395 1.447926 2.7385685 -1.0255033 2.8552172 -1.4288377 0.729764 0.8581048 -2.0140305 -2.6871676 -1.2180465 3.513577 0.06349886 -1.170807 2.9873981 3.631005 1.5119276 2.0447366 2.4496126 -0.061417937 -1.8307731 -1.2633436 -2.4417155 -2.7134376 -0.85707194 -2.1737263 -0.6349956 1.1068691 1.6978838 -2.1905823 2.5599608 -0.92317784 -0.08501966 -0.369242 0.970114 0.30346978 3.823945 -1.6832429 -0.19310598 -1.3292326 -0.2954278 -2.9373822 2.3314054 2.571034 5.6288195 0.5197785 -1.162234 0.98305523 1.1828656 -1.5095112 -1.322189 2.3525617 -0.34254843 3.8882957 -0.28236303 -0.31672758 -2.2070596 -0.7973307 1.2057688 0.37806717 1.4558024 -1.1082938 0.027934566 -6.3119087 -0.70188653 -1.0897417 -0.8698188 -4.446369 -3.781561 2.826882 -0.868529 0.5597662 -1.9936146 0.27878478 1.1410445 -0.12327211 -5.074514 -3.323037 -0.61359406 3.5323741 -3.3720658 3.6622667 1.9809768 1.5628572 4.996553 1.2174639 0.005759202 -4.678818 -0.18375461 4.728417 -4.0099883 3.2082334 4.7497773 0.53668535 1.5525093 6.24795 0.3052829 -5.8677 2.0107245 5.958756 1.7113798 -2.1444166 -4.798177 3.6333377 4.107589 -2.8930511 0.19502488 0.29123205 4.574371 8.136518 -5.728617 -0.5020009 0.53049505 -4.501176 2.57502 4.708618 -1.8627594 -9.480675 1.0067991 -0.26841167 0.002417013 4.7434506 0.55051696 2.3316507 -4.6376333 -2.0002716 1.3624662 -1.6771389 -4.3097515 2.8536549 -3.5038133 6.573801 1.894208 -1.5836052 -1.2814053 -2.3535 1.3054248 3.762884 -1.4166733 1.586517 -2.3942323 4.4511833 1.8565822 -4.0602436 -3.853814 6.674376 -1.8439953 -3.962075 0.065904886 4.899822 -0.12676722 -5.155716 2.153388 -0.12188843 0.74402356 6.846409 1.1071001 0.19625972 -2.621212 -3.472681 0.6137489 2.856759 0.28559306 -1.3736018 -2.3195128 0.018789023 -6.0933247 2.302288 0.58415353 -0.1077781 0.59436333 1.2524731 -0.5598354 4.977831 3.0509644 0.41412628 4.8633995 0.7259691 0.075970836 4.4561234 0.680791 -4.207118 1.1181294 0.56550133 -2.9218574 0.10301563 -2.5368946 -3.1532588 -0.53781736 -6.7712483 0.34976786 1.3880525 -0.5143634 0.64009285 -0.53409225 0.7985357 4.687605 0.92831457 -1.15548 -0.8360399 -1.0339881 0.011654139 0.011651915 -0.24112076 -0.42455253 0.9495964 -2.9108245 -1.9178559 -0.5271958 1.2240305 -2.6746688 0.65695804 -0.059742227 -2.8574708 2.8712323 2.4152923 4.052379 0.32508066 0.7731271 -4.3335233 -0.27596012 3.447124 -4.984164 1.0140167 -2.4010034 -0.40538967 -2.6589339 -3.659067 0.943697 -4.2171316 -0.25779238 1.1799256 0.34617537 1.4673264 0.038903087 1.6371356 -0.4901931 -0.030965328 6.2276144 7.3654127 -1.4764645 2.1064703 1.751406 -1.0715489 -1.9877617 -3.7145712 -4.342794 -3.5578234 4.367382 3.683177 -3.3115768 2.412841 0.10876267 4.194376 -0.74124354 3.2931376 0.4432347 4.916154 -3.3289092 0.36061996 -1.9075462 0.35893404 -0.010864291 2.4122632 2.3969913	3-(indol-3-yl)lactic acid is a hydroxy monocarboxylic acid that is lactic acid substituted by a 1H-indol-3-yl group at position 3. It is a metabolite of tryptophan. It has a role as a human metabolite. It is an indol-3-yl carboxylic acid and a hydroxy monocarboxylic acid. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(indol-3-yl)lactate.
91851622	-1.8000526 9.896772 5.7191777 0.7441652 1.613492 -25.236584 2.268896 -1.0409964 15.825369 4.1820617 -2.1057925 -7.0532556 -11.644537 9.936182 5.882663 -2.1869528 6.2288756 -9.423645 -30.41589 13.486464 -6.3878665 -18.465841 -12.8951845 -6.3843594 -12.614237 4.0239186 2.2129357 6.37145 2.5314252 -7.3403955 1.8413824 -0.86437297 4.7182183 10.742549 21.57417 0.06382562 -5.267605 11.624173 2.9876769 0.0015961751 -15.059591 3.9910986 -2.1231377 2.1564198 -3.8569512 0.9702316 -0.4828005 7.105105 -1.1620489 25.18604 8.222716 -3.0711114 11.245772 -0.15092963 18.435596 1.190466 -4.7021003 10.624351 -3.6781063 -1.690462 5.0104537 -9.442764 0.50432754 6.758588 -6.58847 -0.9211117 3.97347 5.513653 -2.2948341 -10.742239 1.7325343 5.9595504 -9.733168 6.279538 1.9498723 -6.8132234 -18.560453 14.60786 -2.9265056 2.3940718 -9.269862 -9.5303135 -5.482892 2.7307112 5.0247498 -1.4629287 12.019354 3.137029 8.330871 -5.1790385 -1.1000307 -1.9759287 0.025643485 2.6682146 -0.68860126 -5.873448 11.222364 4.168694 0.03940174 -4.4137473 10.368638 -0.40268642 -16.4505 -0.37118384 12.244644 5.5210037 0.7969484 3.2905035 2.8627195 4.0502167 -8.117632 7.2294006 6.2795873 -3.5527754 17.753193 -11.444352 -5.6520677 5.139479 13.234313 8.679977 12.073485 2.857547 -15.197655 -4.9850955 5.57081 -23.664042 17.66588 9.467178 -15.589127 10.01068 -0.8239912 4.850203 -12.425796 16.753065 26.992987 5.867526 7.9873915 -3.3522873 16.656187 15.999326 -9.209464 1.1702783 5.2491 3.8125374 26.928215 -7.1749444 -10.482107 18.38075 -14.978046 3.1741743 12.921572 4.2334304 -11.604316 4.0768833 -1.1695024 8.967699 21.491085 11.120458 22.588243 -5.8805146 -20.854246 2.2680407 -9.121432 -1.2421082 7.0624757 -2.935678 34.786304 8.429267 -10.33623 -0.112120524 10.007282 13.149782 9.750839 -3.9054072 -2.9851828 2.8251 14.54007 13.10896 -3.0130818 0.24809939 -13.342772 2.4770765 -12.845688 -0.5335755 2.2274148 -4.837672 5.5020413 -11.19798 2.3722012 -2.6687193 8.5869875 6.589959 2.6431675 7.749165 1.3326432 10.093405 1.3831222 1.8464134 2.2138293 1.8044355 0.97270066 -1.4421552 6.5654902 14.744036 6.645511 -1.5633671 -4.0715156 0.0069598034 -0.52607995 9.841821 3.6453867 -2.3447418 -10.260792 -4.5025196 -6.928452 10.12479 -2.7289836 1.1006794 6.5607896 -9.248236 -2.8431425 -3.1812513 -0.018063352 11.277754 -3.9885197 -12.595437 -12.165898 1.661231 6.8693147 3.2828252 1.5874654 2.5014389 4.4022427 3.3352554 -4.0292883 0.8539755 14.99373 -0.07704149 -15.571516 -7.484265 -5.8124485 -4.28968 -2.5648928 -0.8816325 11.4150505 3.2197118 1.189082 -9.223451 -2.1974888 -2.7337415 3.5122826 4.4088416 -7.900351 7.428189 9.573441 12.120088 -0.50898397 -18.372755 -9.446347 4.587437 -9.806202 -6.3593354 3.4529338 0.10530408 2.3114505 -5.260376 9.824364 4.3171673 9.63026 -0.82835203 0.41329926 2.1321478 0.69126946 0.07181808 18.2824 19.105211 -0.5833398 -8.444647 8.708316 7.456798 2.5634377 -5.2142944 1.4724115 -1.063163 11.567498 -10.40062 -7.301384 -6.5481834 14.176272 4.9965525 3.5616186 -6.7383785 21.725376 -0.9674299 5.6634984 -16.16823 -2.1963432 -4.965533 9.285358 5.1781898	Beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)-beta-D-Galp is a trisaccharide consisting of two beta-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by two (1->6) glycosidic bonds. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp and a beta-D-galactose.
11616885	1.6940113 4.533707 1.6892909 -7.2417603 1.603482 -5.616454 -3.278615 5.2939687 -5.897344 3.1407976 5.3626623 -10.434923 -0.11934179 -2.2422893 -2.5601723 -3.485392 -3.055541 3.6505892 -10.280059 0.2201896 -6.3909545 -4.3857055 -0.64127415 -12.24371 -2.14561 7.9292674 0.28233323 6.765354 -5.160112 -5.673498 1.9321879 -4.879105 -1.1561463 5.47703 7.016669 5.3780203 -6.328586 12.907249 -3.1703188 6.6291356 -2.9528227 -9.018076 -0.9841757 -2.0514293 -9.454714 0.1212254 -3.1566348 4.1681104 -1.000254 7.611494 6.2560706 3.3749957 4.677829 4.663887 4.0825315 -6.3667154 2.9994123 -0.73761946 0.1315704 -3.9062984 -2.6337006 -11.102992 3.4392774 12.677687 5.0076785 0.797652 0.23922636 -0.44213748 0.70721775 -1.3629735 -0.50534093 -0.94169855 -4.2703547 5.1658607 -2.6804762 0.71830046 -0.22460787 6.035407 0.7600333 1.70309 -7.60181 -1.9382181 0.87914187 6.845455 2.933765 -1.5167024 5.066619 3.328452 12.381687 -4.658848 2.1818278 4.433734 3.9978013 -1.4922582 1.7378087 0.86752725 0.37102893 0.66956586 3.6927974 7.4054666 6.048465 5.090288 -4.81378 -1.5664418 -6.8142824 3.5920012 1.1310326 4.45524 2.7574048 7.3637924 -4.4739933 4.095823 -7.5524364 -1.9769341 2.872663 -2.185811 -1.6397468 3.9404254 6.329438 9.443979 10.050644 4.658335 -8.944872 0.13400744 2.2699656 -11.835607 6.406112 10.774897 0.44106963 4.1043224 11.0674925 -5.3149753 -3.5319362 4.159591 7.12829 -3.0218315 3.376374 2.927829 13.667255 -2.085371 -6.931803 1.0507778 1.4263483 5.0635896 11.527258 -13.955797 -4.9724407 10.516367 -7.467981 2.0258458 3.5751874 -0.12878715 -7.2312384 3.5806067 -4.8332047 3.986095 6.4133782 10.189538 13.069446 -0.5040035 -8.019234 1.4562906 -5.575892 -7.357942 7.006742 1.2701379 7.2276416 7.405406 -2.845609 7.129738 2.8678813 9.130246 -1.0050061 -0.31434125 -3.1371665 -0.59260976 14.012203 6.0839334 -12.475456 -14.007042 0.4135998 0.44141614 -5.403198 1.3706603 7.8249354 4.257586 -0.4916203 -0.021205435 6.6415057 8.741122 2.756885 11.85657 -3.5108156 -1.1115315 -0.46082357 2.4673998 0.40549043 6.482184 4.6145725 0.7072905 -5.3871994 -0.68191856 3.9677677 2.9909542 3.3663168 -7.517812 -0.16211775 -0.13529888 0.33523947 0.506148 -2.262872 -0.9802053 4.2190666 -7.2202973 -0.8851132 0.36436635 -6.76508 -0.3526948 8.463055 -4.3696747 -3.5041785 4.2227807 -3.7748902 5.0240283 -17.577751 1.6214194 -5.9090643 0.09347778 -6.9858413 7.9697065 -0.3051591 2.279172 -5.559247 -3.6474004 1.5314138 -0.5061869 10.311421 0.9896984 -4.380826 0.61782014 -1.2078148 -3.814688 3.745662 -2.4805033 5.0281644 3.7819076 0.9160614 -3.3585124 -3.920626 6.81726 5.931953 -0.3258446 -1.0933373 3.4833248 1.6168007 -3.2188993 5.126951 -7.8025055 -6.437865 -2.465272 1.0556021 -5.5509014 -0.05370885 -3.525611 6.137568 0.22891836 1.9496562 -5.7099237 7.837089 -3.2087307 -4.501919 -3.7161446 -0.69217587 0.8328011 2.7252297 10.643307 -3.6178598 -4.5780807 6.8859243 -3.8115838 -4.834096 -1.7873572 -2.4893174 -1.9921137 9.663832 2.5463545 0.6636428 0.5209754 6.7210565 5.0585346 7.8346515 1.6444385 6.742982 -1.8975987 2.4885063 -9.013742 4.2700953 -0.045816854 3.9922552 5.311746	C20 sphinganine is a 2-aminoicosane-1,3-diol having (2S,3R)-configuration. It has a role as a mouse metabolite. It is a conjugate base of a C20 sphinganine(1+).
10601131	5.3849864 8.832376 0.2683671 -6.1395636 -7.6930547 -13.725093 -5.9200234 0.24868506 1.2290021 7.7762775 12.518499 -8.63645 2.684687 10.739381 5.5780077 -6.4925213 10.974717 -3.5791974 -18.813526 7.8028026 -2.2222655 -13.258179 -7.005086 -8.2829275 -10.532908 1.1771733 7.021067 17.148954 -2.5962489 -9.784679 -1.0261331 0.87201893 0.48217985 8.860517 17.959951 5.0715613 1.1701492 4.74108 3.1398375 2.1144695 -2.974666 4.0886946 3.3847673 -5.7678194 -2.0282254 2.0355766 -0.43803942 -0.56205916 -1.3050936 6.9518957 10.339688 -2.136843 2.5812805 4.3487344 5.6356835 3.5680437 -4.505216 5.296807 -0.29700485 -2.1604106 5.242474 -3.2705028 -2.8995807 9.282135 -7.28035 3.618357 4.5887084 5.701655 3.3607852 -8.572394 6.050849 3.225182 -14.071695 -1.434257 -2.032683 -6.4019055 -14.799694 13.109833 6.378583 8.881768 -7.063622 -6.1281247 -2.6002347 10.416794 3.6360064 -4.1119833 -3.5097299 -4.182306 10.096706 -5.291524 -0.46243995 -1.6624353 2.39116 4.9759645 -2.3479807 0.50154257 5.318854 1.2218004 -4.72345 -2.325324 7.225316 -10.010724 -10.58998 -1.6003983 3.4182584 6.40718 -3.4758306 -5.3260665 1.7658376 3.9987266 -5.849899 4.3913293 -6.61995 -8.038589 8.078948 -8.108526 -3.8873248 7.312582 7.933393 12.556503 8.820799 -0.7043941 1.4406185 -3.7855763 7.9975867 -18.385736 15.255843 6.964529 -8.074878 9.426329 1.7922155 -0.18351248 -14.34846 8.165772 16.38897 2.4982195 2.783529 -1.5952883 17.783873 15.070799 -4.418998 -0.25055626 0.88277763 6.3006682 13.18175 -17.64627 -10.079453 10.045672 -7.178592 -2.6526368 -1.5968447 -0.81933254 -13.206582 4.916917 5.2372036 -2.2709403 6.2574687 8.097616 14.623695 -8.978916 -13.399829 7.2999234 -2.35121 -4.785417 2.9291916 -0.23992215 15.766896 12.515901 -9.617583 -2.3853455 3.0364826 14.104671 2.5795674 4.3890123 -5.0586934 0.12809463 9.424497 9.890023 -3.2055228 0.8244811 -1.8798283 -1.0723038 -14.816103 -2.0517921 1.1695946 -2.664523 -8.913096 -0.1690076 -1.1391196 -0.69932497 9.088886 8.378758 6.88323 -1.4107053 5.1863747 5.6066027 12.031527 -3.6857889 4.340573 3.3504941 2.1415956 1.0290146 3.8273132 10.381484 -0.91291535 -0.60994065 4.5166903 -3.9608426 6.4315886 2.2472293 0.43132716 3.4785082 0.8652729 -4.1169114 5.534473 0.8392994 0.4204714 -3.8181522 3.4539905 0.35695204 2.0385377 1.8321034 -8.525993 4.6668406 -5.9247913 -1.7574753 -2.2782586 2.874708 3.047749 4.1965337 2.2659307 6.9039035 2.0022316 -4.854071 -0.19150072 -1.6141744 2.8101835 -4.9738503 -9.071231 -10.692878 -5.08293 -1.0630568 -4.878544 -1.5837517 -0.14464918 2.3302126 -0.906672 0.83558977 -5.6432624 -0.10778655 4.6171308 4.358734 -3.353344 2.8704824 2.0490997 3.2584677 6.111456 -6.388971 -1.4753813 -2.857543 -5.3320265 -6.419594 -5.6469083 0.26433033 -5.5571938 3.1081939 9.086894 3.467048 6.920871 -2.4514492 -1.2669743 -2.6330056 2.7164025 8.695756 2.6183376 6.762761 -0.68357646 4.2088885 3.1319895 -0.4817728 -12.291144 4.7107983 -1.6638211 1.0617101 3.9656255 -3.2128072 -4.3161664 -0.39900938 10.024311 7.042258 6.2491555 -1.3645096 10.658545 0.73946977 -2.415343 -12.5315 0.47191662 -1.1578954 5.945607 5.7094526	1-O-(4-oxoretinoyl)-beta-D-glucuronic acid is a ketoretinoic glucuronide obtained by the glycosylation of the carboxy group of all-trans-4-oxoretinoic acid with beta-glucuronic acid. It is a ketoretinoic acid glucuronide, a beta-D-glucosiduronic acid and an enone. It derives from an all-trans-4-oxoretinoic acid. It is a conjugate acid of a 1-O-(4-oxoretinoyl)-beta-D-glucuronate.
86290048	-4.217462 11.681288 -0.7088284 -16.338593 -2.7257376 -24.292103 0.080561206 10.380816 -8.704757 8.814288 11.290707 -19.122261 -2.0495875 -1.8268776 -2.501789 -11.828562 1.0512857 -2.964211 -24.255047 11.518341 -17.938427 -16.503906 -11.85478 -18.488447 -9.286636 9.532381 10.118209 10.895517 -6.0319624 -21.156855 0.36828023 -7.8575187 -0.34787616 18.971714 12.640014 10.930568 -5.3727956 15.322098 0.0031531155 17.11194 -5.7986584 -1.8174379 -5.3412848 -2.7775595 -20.778646 4.606596 1.9702345 4.6396117 -7.7538285 14.537946 17.051508 2.1098585 6.431898 12.391908 15.082283 -3.2966976 8.455368 0.96548724 -4.142767 -7.972498 -0.18622822 -8.638109 16.385088 12.758991 -15.226667 10.559995 11.880153 5.037816 -0.75155985 -1.1822287 2.4681792 11.854705 -20.975533 2.7510788 -11.200618 -4.027469 -13.078759 0.2171048 10.258271 11.322911 -19.408262 -13.667797 -7.975851 12.885143 12.629339 -6.161221 9.998216 15.320353 17.370949 -0.52573687 -3.1708527 2.3814974 -2.722659 11.04225 -7.3593144 6.0861335 6.7156305 -2.873139 -3.287911 4.852054 8.319571 1.0681856 -15.051559 -9.1208 0.6718342 -5.341213 -4.758635 1.9571354 -1.6083835 20.146479 -16.9743 -7.442099 -18.199425 -1.968758 9.423264 -7.383523 3.159556 14.823704 6.566304 18.34641 12.858669 -2.8088095 -14.005077 -2.417978 11.969657 -23.999277 29.330208 25.805517 -1.6657798 14.837658 25.397404 1.1865268 -23.53203 22.05828 24.752625 -4.0729566 0.49185044 -3.1202989 32.65076 3.9658425 -9.759612 -4.279166 5.902172 13.711177 26.969007 -24.68072 -5.5794077 18.80223 -17.033737 0.33741802 8.969841 -3.203696 -18.790213 7.53485 -2.3436112 -3.993641 21.793615 9.4460335 22.824488 -11.412551 -23.647867 1.307799 -19.091976 -14.114354 6.7052517 -16.49722 33.379173 15.586184 -15.670853 3.5089579 0.7671451 13.549733 11.464936 5.061098 -0.85945064 -12.145808 32.06543 27.424587 -24.931847 -22.000338 11.121844 -3.3218834 -16.870283 7.5349507 12.220832 1.913031 -7.814474 7.813484 8.172146 8.698931 23.133717 16.377811 6.4540167 -6.537152 -4.618162 3.9824307 10.295927 7.4940987 1.5387098 -0.47403643 -7.2421117 -12.61065 6.5266566 13.138002 2.3000386 -6.022593 13.310448 5.209099 9.679542 11.101872 5.430845 5.9029255 7.822165 -0.25878495 8.839133 9.9952135 -16.750141 3.236114 9.063773 -1.7964046 0.9170683 1.0546565 -12.42635 8.423299 -26.116438 -2.7289357 -4.332002 5.175151 -13.044806 7.597315 3.456805 8.492771 -17.548353 -5.371467 5.558541 7.3117585 8.844771 -2.4653058 -6.0601315 0.2850052 7.9679666 -0.943902 -5.036856 -6.106131 5.977243 -6.2853684 2.6533127 -1.7310163 -14.174557 7.5017576 20.950632 8.668108 0.021329787 13.202419 -8.390602 0.9724035 15.71256 -12.276035 2.4385257 -2.95129 3.7449777 -14.804813 -3.022506 0.9361952 3.5265036 4.9301786 10.070745 8.92918 17.991983 -5.4119806 -4.472114 0.12473556 8.7146015 11.055715 22.603859 1.7681247 -5.109387 -3.434693 -2.854444 -3.6589117 -15.929084 -1.0040898 -5.37331 3.565727 17.721275 -2.6872816 4.453372 1.2801123 10.209567 1.5701905 22.91534 -6.4645324 19.03804 -10.833523 -2.745053 -24.681688 3.6312895 4.5023546 17.705027 6.576766	Desferrialbomycin delta1(3-) is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrialbomycin delta1. It is a conjugate base of a desferrialbomycin delta1.
1119124	-0.58464503 4.1201124 -1.9932247 -1.3649261 -2.45791 -5.570375 -9.347278 -4.8328896 -0.039268956 1.2403805 10.193735 -9.097578 0.39668465 18.255993 6.739911 1.8962297 7.193699 1.1018816 -9.589885 9.705476 -1.265101 -1.3684754 0.4715465 -6.6136737 -2.3433878 0.6253301 -4.124456 14.992428 -1.7481283 -0.4003638 5.166868 -1.0155877 3.8534722 6.671985 2.6254354 2.0216289 -1.3366321 3.348529 0.721773 -6.0019865 -1.1551895 3.973173 -1.2806206 -7.972328 6.789031 -10.932759 8.345522 -10.889683 4.682554 3.82272 5.240969 -6.5394073 4.8833647 3.3495402 1.176241 4.3011546 -4.1668916 -0.81760794 -4.662828 -2.8954437 -4.183239 -3.0688667 -6.933327 9.570296 2.7476099 -5.3427997 0.40136218 0.10090392 -0.24689806 4.554721 1.5677453 0.016686738 -0.25169706 0.0065828413 0.45837104 -3.9442375 -11.123068 14.202585 11.298436 9.528788 -1.2591382 -3.6827068 -2.4595454 2.1850665 2.3167517 -3.0450263 -4.059353 -7.5962563 17.835148 -5.4644938 -3.4377296 -4.150914 -0.7286475 0.14973262 1.8489842 4.308275 2.0379982 1.043402 1.0254959 -0.21884643 1.841314 -12.361143 -8.025343 -1.8255146 1.8230748 5.955236 -2.2988043 -11.762479 1.4174573 4.631314 -4.457171 -0.54380757 -3.3687282 -0.7614432 8.276506 -3.2465224 -0.29304373 0.59642285 3.506318 3.5738585 6.5673733 1.3528538 -0.7750473 -0.14768739 10.710141 -12.85932 10.434371 3.785315 -6.976705 6.009007 2.4216805 0.38287705 -11.188666 2.5911827 10.867539 6.616897 1.9976425 1.693577 3.1150706 9.159482 -8.149279 -1.1680472 -4.0789285 1.0465474 5.7193813 -8.268129 -3.5307472 1.052344 -5.618154 4.46522 4.374607 -3.940749 -13.061489 3.2452574 -1.6034998 3.1714976 5.322478 -0.35051513 2.9105344 -7.714815 -8.2231245 1.0711951 -5.1087084 -2.838643 6.5835285 -4.753965 8.679261 8.357128 -3.4795072 -2.384349 3.1171992 2.9455247 4.4343514 0.2983747 1.9155998 -1.172417 1.5068736 6.8305902 -5.304425 3.1526408 2.9536586 3.2653358 -6.227806 -5.9297733 5.145314 -3.7544274 -6.559643 4.7060137 0.55687624 4.4403024 0.9966191 -0.6048074 3.9333777 -0.6557214 -5.229403 -2.2722974 2.6634815 -4.619237 1.6646831 1.2248359 7.0690956 -4.7231526 5.9010563 4.6517534 2.706338 1.6367155 -3.2218454 0.24776514 2.3671656 5.1363096 -4.616501 3.6032844 -0.63950866 -2.0819442 3.2293122 2.6826713 1.3003356 3.8395889 -0.1400983 -0.3285601 7.6551685 -8.75966 -5.1197834 -0.36842185 -6.013046 -6.5999317 7.8375893 -4.612502 1.3625458 -3.6459908 6.728052 10.438756 2.8505392 -5.3218064 0.6527523 4.235343 -2.083488 1.8946308 -1.8022282 -1.5171175 -1.6032902 -7.5185385 -4.369362 -0.92273724 -1.9369309 -1.0708556 6.0863104 1.1879601 -1.4782867 -1.9995129 -3.1155357 7.1180673 8.495132 -1.7096386 -2.7018554 -0.43950397 3.2555766 -6.7123656 2.146144 -5.4122095 -3.9567342 -3.5930843 -5.0508885 3.2456365 -7.8004208 -0.94792914 -4.2432127 0.47819886 1.1686387 5.609733 1.7436547 -6.6757803 2.9029963 11.893154 10.658435 -6.831649 3.620869 3.2404342 0.87564456 -4.217812 -14.993395 -7.4336886 -12.16986 7.1235156 6.6890993 -5.7456646 5.555463 -1.557744 6.2452374 -1.0601695 0.6853135 1.1302663 10.706639 -3.4665976 3.5305204 -7.7577 -1.1646297 -2.7253213 2.0331016 9.55649	(S)-1,2,9,10-tetramethoxy-6-methylaporphine(1+) is a aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of (S)-glaucine. It has a role as a plant metabolite. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a (S)-glaucine.
121232655	-4.2333775 5.246445 -0.8298856 -1.6161045 -0.09035426 -13.996233 -7.787075 0.04624264 -1.3530502 4.108554 12.4333515 -11.804559 0.33190393 13.330626 9.210456 -1.884849 4.778097 -0.78013617 -16.848997 10.509798 -5.3739038 -5.5212283 0.0559417 -9.862108 -3.4979537 0.90520626 0.7559305 14.251437 -4.4781165 -3.0975459 1.8979471 -3.1335497 4.522526 8.140509 4.3567038 5.5853715 1.0013728 5.9526424 0.50951856 -2.0368292 -2.8030558 3.9937406 -0.3875736 -5.5521965 2.126413 -7.319632 7.7690625 -6.849614 1.4283183 7.9053597 7.37933 -1.0022073 6.0684524 4.572499 1.3346263 3.1748004 -8.009977 0.24301308 -3.4229646 -3.7475176 -2.6571283 -2.1403482 -4.6286445 6.184389 -1.949853 -2.8617482 2.8401403 2.137972 3.3789942 -0.21409643 3.9915788 0.32952416 -2.30135 1.7277888 -2.7896218 -5.3124104 -13.484689 15.275628 10.3115 10.170358 1.1856607 -5.926068 -0.6679978 1.1533208 2.0168931 -3.423475 -6.659945 -3.278726 13.016821 -3.9757545 -2.2180734 -5.6737022 0.7024746 1.2670083 2.0115242 0.34939626 5.777034 -0.90944076 -4.045757 0.19223484 -0.1279482 -7.41808 -10.100575 -1.4339367 3.7545958 4.474859 -1.1888479 -8.543286 4.9569325 2.6124706 -7.0863476 -1.2297015 -4.764046 -5.281204 9.592323 -4.081962 0.71398467 3.6158044 2.0565414 9.336592 8.556989 0.113136396 -4.740732 -4.176225 10.666049 -12.796558 11.294102 5.8887653 -7.2762685 4.4290733 2.6571813 -0.4508323 -10.228017 4.4933085 11.46326 6.244333 1.8741765 -4.705868 6.8394175 10.254801 -6.3589993 -0.012820736 -1.1508697 3.0421302 14.368585 -11.261318 -5.102357 4.0067773 -6.7971597 2.6874592 8.475648 -4.109082 -12.607386 1.9800825 -0.9471335 5.135428 8.387489 0.7498273 6.813123 -8.477517 -8.635839 1.2093855 -3.2755163 -1.7102102 9.662839 -2.714808 13.071609 8.197878 -6.6471047 -4.337321 3.0677903 5.282813 7.7163095 -1.8452026 1.276276 -1.0486026 7.742498 6.5812263 -5.3742065 0.64867187 2.9333875 1.1151143 -10.4469595 -3.966743 5.3758674 -1.465234 -6.026469 0.7266151 1.3891301 1.6721383 4.962343 0.24298887 4.31444 2.2815511 -3.4384468 0.5431391 7.6411715 -3.3163137 1.4043429 -0.032442518 2.2611613 -7.1651998 5.7640896 7.0746274 1.941009 0.14868917 -2.6001508 -2.531753 5.8015795 4.9437785 -3.805739 5.0885878 0.90549934 -4.5962396 5.657767 1.9829777 -0.6843723 1.0895334 0.14494893 -3.967841 3.0120716 -6.626407 -10.108296 2.5427375 -6.690136 -3.9590774 3.9609644 1.595127 1.8907596 -1.2883444 5.272986 13.016268 1.6842957 -2.5491855 -3.4205225 -0.9919906 0.17082474 0.6120012 -6.79518 -3.5270777 -0.87309176 -6.072351 -3.393747 -0.30731863 1.4574116 -0.20067611 3.6073112 -2.2557573 -4.921476 0.5714412 1.8258237 8.715994 4.030882 1.4793289 -4.27254 -1.5496166 4.3754725 -8.390419 -0.97787744 -5.228675 -2.1276715 -8.15493 -3.3653727 2.52393 -7.9616723 -1.0873966 0.8308325 1.9495697 0.73671156 4.4764056 1.4758782 -6.024535 1.4197265 10.633225 11.665523 -0.49789912 3.9802823 4.5801625 4.8219023 -1.2354801 -14.027883 -4.473972 -7.0089035 8.884363 10.043746 -6.8017626 5.2988205 -1.6923634 10.432552 2.1545422 2.899451 -1.5299298 11.245954 -3.469651 2.9655857 -6.344553 -0.11990629 -3.2495403 5.832256 8.237918	Glycosmisic acid 4'-sulfate is a guaiacyl lignin that is glycosmisic acid in which the phenolic hydrogen is replaced by a sulfo group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, a guaiacyl lignin, a monomethoxybenzene, a primary alcohol and an aryl sulfate. It derives from a glycosmisic acid.
53344598	-5.0401077 2.5355399 -1.6691822 -0.84863704 -1.4251851 -8.663584 -6.8550906 -3.4428558 0.36421025 3.1339214 9.046156 -8.408658 -0.35736376 16.48326 8.934541 3.1670425 7.1778398 -0.12217796 -14.253472 8.283327 -2.6104996 -6.2211957 1.4002383 -5.645888 -1.28026 1.6120722 -2.3952436 12.611702 -1.1644443 -1.8520712 4.0272765 -2.2272398 4.2775598 6.342433 3.1517854 2.3167825 -0.993202 3.931399 -1.2600625 -3.5325365 -2.5316234 4.777547 -1.1951385 -8.818889 5.7934723 -10.023526 7.090173 -7.0362215 4.0256724 8.222176 6.4007635 -4.5858727 5.4093084 2.0159392 1.8301555 4.5064707 -6.721376 -0.5354563 -4.188524 -2.192298 -4.780216 -2.353814 -5.3157377 7.124864 0.75430256 -6.194188 2.1348093 3.2937255 0.45382553 2.568576 1.7518171 1.1470103 -2.5930264 1.6775852 -1.0899669 -4.8936296 -10.762429 12.13687 8.756418 8.136287 -1.6143807 -3.6060188 -1.1685576 0.9418699 2.9414337 -3.5379581 -2.7153277 -7.4626327 13.898464 -4.248532 -3.457104 -4.866252 0.2794199 0.2727428 2.216418 3.5168962 2.2699583 2.4467971 -0.88769376 -2.0488253 3.0752854 -11.122863 -8.503085 -2.0860758 5.7624927 4.132962 -1.7723459 -9.469859 1.8177352 2.0721626 -5.0804086 -1.8236442 -3.5903192 -1.9139451 9.539714 -5.4839935 1.996659 0.16593526 2.8076391 4.5712347 5.463062 1.6769907 -3.0061338 -0.5084297 10.154742 -12.038691 9.875035 4.7562876 -8.381459 4.3061867 2.202457 1.7466481 -10.870653 2.199699 12.648941 6.7124405 -0.3462928 -1.0852106 5.2358685 9.837169 -6.305491 -1.7087388 -3.6929653 2.6588192 7.945407 -8.023065 -3.2103603 0.96819377 -7.6076393 4.014372 6.278686 -2.3169942 -15.575396 4.4645543 -2.704136 4.080737 8.690492 -0.001168415 2.5437384 -9.457158 -7.655472 1.2674925 -1.9312626 -2.197415 7.8792214 -3.6493359 10.5941515 7.880363 -4.7618494 -4.300697 1.7136412 4.0620136 4.866549 -0.72339994 1.4414071 -2.6508806 2.5933714 5.87699 -4.9558997 2.4818268 2.2655075 -0.40729362 -8.674284 -4.705275 5.1181493 -5.8129373 -6.492183 2.8798256 0.68148494 3.2494774 2.0511189 -1.5534973 3.1614492 0.08256045 -3.8921688 -0.1820795 3.811041 -4.7976046 1.0147173 0.2929861 6.0580506 -4.7200656 5.032883 5.3286915 1.4611105 -0.20609441 -3.7814567 -0.52418894 3.6407404 3.4129689 -2.2573514 4.281596 -0.08745913 -3.7089138 3.2281783 2.3398638 0.46794558 5.398225 -0.54611194 -3.203465 5.4991794 -8.572991 -4.168744 0.4390504 -6.172642 -4.78141 4.5919566 -1.8060625 -0.12090625 -4.2699747 5.5136604 9.511263 1.3981388 -3.3449676 -2.839602 1.9733388 -2.8991897 1.1627742 -2.5157044 -3.6192424 -0.96761 -4.983206 -3.8534832 -0.20303003 1.187033 -0.9581592 3.296787 -0.60064656 -0.55750906 -1.7950519 0.16710427 6.3563685 4.559638 2.9192865 -2.2695382 -0.44713515 2.161299 -7.088721 0.6592974 -2.406166 -4.219632 -4.9461675 -6.062404 2.541852 -8.275436 0.2768001 -1.687072 1.0914942 0.82770556 4.5435777 2.3847625 -6.3175373 0.9076111 9.057538 8.979634 -4.5179915 4.2250586 4.929293 2.6645052 -1.044236 -12.830955 -6.2842507 -7.8745112 7.391833 7.2502465 -7.0250306 3.155555 -1.3985476 8.524676 0.7925731 -0.6751838 -0.34803665 9.770646 -3.029664 1.5375468 -6.455962 0.09667075 -4.5695662 2.012929 7.160699	Rel-(+)-(7'S,8S,8'S)-4,4'-dihydroxy-3',5,5'-trimethoxy-2,7'-cyclolignan is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 6 and 7, a hydroxy group at position 2, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of phenols and a dimethoxybenzene.
46224582	-4.2054358 19.20837 11.432321 -0.19947658 2.0860345 -48.77397 4.7709417 -1.2799221 30.273575 9.409017 -2.876828 -13.371347 -24.792517 20.36059 13.207068 -7.3100414 13.0285635 -19.481459 -59.27939 27.889896 -13.429978 -33.228283 -26.185822 -11.698046 -23.309532 6.2913923 4.1779222 13.9232025 4.14956 -11.942242 5.1340213 -3.114402 7.6312428 20.595943 42.810028 -2.3041568 -12.521162 23.906015 4.8411355 -0.95079565 -28.835072 7.286463 -5.7067704 3.2376742 -6.235838 1.6402338 -2.633173 17.273994 -2.164983 50.411026 15.910955 -7.4717197 23.487356 1.428534 35.29599 1.184654 -10.28978 21.854311 -9.662134 -4.867408 8.811351 -18.40432 0.20231885 13.557426 -12.756679 -2.7520673 8.153005 10.7774 -3.549361 -19.9135 1.240067 11.500389 -19.355614 11.797248 2.066236 -15.997404 -38.25235 28.884022 -4.0756397 4.873057 -17.939657 -16.824308 -11.648433 5.5739017 11.590028 -2.8426824 23.240803 6.729928 17.267796 -9.305365 -1.165027 -2.5971785 -1.9488904 4.2536817 -2.2393744 -14.313219 19.226805 8.846613 0.3238781 -8.556858 22.081318 -1.3280066 -32.66157 -0.37083837 23.382853 11.812678 0.18781486 6.077934 4.808779 8.4254675 -16.019356 16.389698 13.341403 -6.5551405 35.598297 -23.029364 -12.044073 10.321469 25.456903 19.096634 24.213034 8.311029 -30.140692 -8.360663 13.252937 -47.3589 35.918278 17.923626 -30.365482 17.849356 -1.373886 8.002405 -25.679543 36.827255 52.005917 12.513447 14.744754 -8.127477 32.957905 32.123432 -21.987782 1.1378579 11.270475 8.778447 53.194416 -14.658854 -19.869783 37.369278 -30.443644 6.943095 23.961552 10.173 -22.006021 7.5078588 -1.6323476 16.764198 44.19122 24.024298 45.685368 -9.79957 -41.793503 3.1212928 -19.167072 -0.6636168 14.106705 -5.568199 69.27469 16.014343 -23.112045 -0.91839004 18.593155 26.19005 19.317156 -7.985748 -7.6924763 3.6572642 27.786615 26.80033 -5.9119434 -2.256976 -27.439623 6.181795 -23.447334 -0.7797331 2.6894145 -10.265133 10.667374 -21.599947 7.8365054 -3.6755655 14.528259 12.97281 4.3607574 17.663197 1.355745 19.451527 3.1854932 1.9556551 4.291587 5.3873186 4.8767443 -2.2766144 13.629785 31.54364 14.579227 -2.5758743 -8.512273 1.513488 -1.1393998 20.963501 5.356546 -5.6161513 -20.50156 -10.417623 -13.815585 18.936813 -4.3125496 1.7891952 11.829687 -17.437048 -6.9406724 -6.2683454 1.3806416 23.030582 -8.7248745 -25.277718 -23.513077 5.4517937 13.63723 9.406367 1.8151294 6.27709 9.238275 5.985228 -7.130765 2.0826755 28.75613 -1.5502849 -32.95018 -14.363905 -10.106965 -5.915106 -2.0950685 -3.5478463 21.293695 7.3330493 2.8611677 -17.413122 -5.3248873 -4.9675717 7.292136 7.568977 -17.170141 13.147596 18.763441 21.298662 -1.2069603 -36.597607 -17.460407 9.759927 -19.298475 -15.328225 7.9013834 -1.4091654 5.006645 -11.304776 18.015514 11.29703 22.046352 -3.2618437 2.6818228 2.625465 0.83942914 0.7054666 38.12389 36.064194 -2.012945 -17.04097 16.900137 14.771122 4.364039 -9.447699 3.2216752 -0.7769996 24.14659 -21.382757 -15.260808 -11.518584 29.576517 9.127894 7.9416203 -12.125518 41.537716 -2.1473076 11.666835 -32.992104 -4.6984944 -9.924482 19.556223 8.684425	Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp is a linear hexasaccharide consisting of D-mannosyl residues connected by two beta- and three alpha-1,2-linkages, obtained from Candida albicans cell-wall D-mannan.
9966640	1.2412987 5.3334975 0.9781261 -5.375143 -0.9859421 -5.4885273 -3.390571 4.3714685 -5.604553 3.9719834 5.521674 -8.593363 1.1658801 -0.041520357 -0.5632504 -3.2942715 0.11727332 2.9241593 -9.759668 1.3195975 -5.076701 -4.413494 -0.37710732 -10.494848 -3.0702007 6.35826 1.7236142 7.688021 -5.201243 -6.935691 0.07916313 -4.7694793 -1.4125544 6.155461 7.160785 6.2849236 -3.258991 10.165218 -2.7435722 6.469501 -2.2092805 -6.23006 -0.80655146 -2.0244431 -8.812564 1.4277228 -1.4060074 3.3439867 -1.5470104 6.2305026 6.1781673 3.4578416 5.2655134 5.8577485 3.7533479 -4.434967 1.9035821 0.30536395 0.17156035 -3.6579673 -0.72731686 -9.878711 2.3492992 10.859573 2.7325523 0.30074337 1.6091638 -0.78721744 1.9447296 -2.75577 1.9840547 0.7334628 -4.752677 3.5536833 -2.241513 0.9824532 -2.0870643 5.443845 2.2344973 1.3465613 -5.376368 -2.2539537 1.4489661 6.746129 2.551276 -2.7015452 2.3810196 2.6557953 10.185141 -4.5400753 1.6844157 2.7222717 4.9363694 -0.5999303 1.2644094 1.7966455 0.17375597 0.26774582 1.7439091 4.164528 4.35926 2.511445 -5.5827627 -2.9247844 -5.3646107 2.856776 -1.4586573 3.153217 2.374694 6.469784 -4.087556 1.5877522 -8.446848 -2.8564138 0.63976324 -0.9152148 -3.0236998 4.837765 5.0795755 8.556295 8.645661 3.5295587 -4.332676 0.18724506 3.4032612 -10.71672 6.5520916 10.641748 -2.3806481 5.3546066 9.370583 -3.765939 -4.372286 2.8849394 6.8682075 -3.4783745 1.8487347 1.8348778 13.175851 0.0742255 -5.103032 0.41085425 1.0221362 5.3085966 9.097566 -13.2755575 -3.6768022 7.416977 -6.3016677 1.3612016 0.7015752 -1.1666912 -9.245168 3.265917 -1.980498 2.150621 4.6264076 8.684886 12.416731 -1.510152 -9.445384 2.9027376 -3.2028286 -6.206012 5.6927657 0.6981124 6.001497 6.3090563 -3.182151 6.367511 2.0622132 8.456265 -0.05725601 0.59633106 -2.701787 0.8399296 12.209351 6.16212 -8.67639 -10.114512 0.6199597 0.09889971 -5.9777675 2.3691006 7.0861998 3.2352178 -2.3023846 -0.17092608 5.05927 7.4593987 2.8285246 10.423993 -1.3758028 -2.2715337 1.2308596 3.1807792 2.860149 5.237382 3.6583307 0.47247136 -3.5931551 1.3290664 3.2658432 2.2064352 2.6837387 -5.3784657 -0.009433735 -1.0757481 1.8438355 0.10367626 -0.6068953 0.42485002 4.3202205 -6.471956 1.9229465 -0.6803755 -4.8832684 -2.7319806 7.584495 -3.969847 -3.0258453 5.4957685 -3.8727138 4.941739 -14.506546 2.1105149 -5.315031 1.6120476 -5.9875712 6.3193398 1.5907586 1.3840092 -3.754486 -3.4644897 2.7118843 -1.3070241 8.633635 -0.422901 -5.5543017 -2.161497 -1.5875093 -2.201268 2.054891 -2.175365 4.2298293 2.4724505 -0.38808972 -2.094002 -4.2084484 6.50661 7.2129817 0.35662365 -1.1766021 4.0424705 1.3270456 -3.5425963 6.759538 -4.6378636 -6.303399 -2.8941324 3.0633283 -5.2687383 -1.7702727 -3.2055526 2.8685114 2.0185406 3.3972366 -4.7485676 7.279138 -3.7671585 -2.7828827 -2.5384274 -0.57658184 1.7651601 2.4725223 9.854636 -3.36475 -2.7567625 4.9331923 -3.3078675 -5.6397457 2.2143145 -0.9596209 -0.6675515 8.365108 3.266422 -0.21609192 -1.0231388 7.3882513 5.081486 6.815972 0.8320802 6.656235 -3.2610962 1.4731672 -6.4235535 2.4410205 0.60457814 3.6320035 4.43464	9,10-DiHOME is a DiHOME obtained by formal dihydroxylation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of a 9,10-DiHOME(1-).
21722341	0.912894 2.014887 0.38962004 -0.68176895 -3.5797622 -2.010736 1.1763519 1.6969377 -1.2144263 2.2588742 2.2581239 -1.8720647 1.5813322 -2.1298933 -0.7715554 -2.81262 -0.13419835 -0.20346238 -2.450591 1.6463938 -2.3967829 -2.7690065 -2.3088224 -1.9953288 -2.3677843 0.8732935 0.48325256 1.5199918 -1.5844098 -3.538256 -2.7680695 -2.303552 0.5572471 2.4770904 1.5689763 1.3154261 -0.021688271 1.632051 2.181214 4.341679 -1.8721743 0.02426751 0.63529056 -0.041855324 -2.470162 1.5580732 1.1832649 -0.72952646 -3.391868 -1.3722454 4.532473 0.1065962 1.002794 2.46055 2.8764424 1.2063717 0.34335688 -1.3931355 -0.33031178 -0.02306167 1.1577077 -0.7022361 -0.20477942 0.85345757 -2.347011 2.722413 1.7270525 0.39281642 1.0234891 0.58101875 1.5662892 1.8695822 -3.3192186 -0.8054172 -1.2645503 -1.4370363 -1.9381604 -1.0812764 0.47918257 1.4925303 -1.8661252 -3.14628 -0.4291165 1.8005788 0.87930596 -1.3783077 -0.42976904 1.7141306 0.53865325 0.5005172 -0.40376973 0.3288598 0.10289888 2.030013 -1.9839482 0.884394 3.3539383 -2.408028 -1.6105927 -0.6454786 1.9078107 -0.37709063 -1.7116854 -0.95805097 -1.7445743 -1.5611346 -0.30210215 -0.7791549 0.04507065 3.1493444 -0.5816673 -0.07609367 -1.9092802 0.6673707 -0.06958003 2.20416 0.71954954 -0.35992658 1.2133303 0.8707801 0.2838465 -1.781438 -1.9849795 -1.4290848 -0.6562898 -1.34983 3.2949476 2.575871 0.7986271 1.1314099 2.5628958 -0.9340773 -2.836107 1.2882931 1.4622656 0.13117974 1.8505317 -0.15293698 4.01057 -0.08398888 0.98341274 0.4979229 -0.3280475 2.425236 3.3565626 -2.879942 -1.3102549 2.690463 1.0405262 -0.18107949 0.21030454 -0.36028337 -2.0299888 -1.3661278 0.6705792 1.0338174 2.9775214 1.0083 1.3890747 -0.16362523 -2.7142956 1.3025149 -1.4780884 -0.5775493 0.41163757 -4.02369 3.502312 2.3639247 -3.1125903 0.7985101 0.20103052 0.8289849 1.1785431 0.48621464 1.2202954 -0.32278216 3.087675 2.2947938 0.51794875 -2.1721263 1.2929182 0.0018628687 -1.803463 0.17524657 -0.35887763 0.26898205 -3.530898 1.7558409 0.94863796 0.3087033 3.3971877 3.6027336 1.842151 -0.7486899 -1.3154893 1.2402738 2.7248852 0.9640636 0.59603435 -0.8218606 -3.7523475 -1.4007391 1.4353452 3.2972572 -0.7544041 -0.9841681 1.8078771 -0.04817696 2.0306358 2.543748 -0.015239373 1.1439415 1.7749754 0.25975406 3.5852783 -0.4430551 -3.2462199 -0.4380222 2.4789789 1.7623551 1.1639365 0.44664258 -1.9997786 1.5422646 -4.2372293 -0.17392775 0.391429 -0.12657908 -1.474886 0.3738987 0.99982077 2.6467204 -1.3523242 -0.77591944 1.4515835 0.7248584 1.3136084 -1.0100057 -0.46323088 -0.23799826 1.6841258 -0.8362065 -1.4347085 -0.22552681 -0.4586329 -3.0835395 1.2600062 0.9526341 -2.4811654 -0.57264364 2.4219258 1.0669019 0.88025266 1.5157005 -0.031918995 0.8823687 1.3359892 -1.1390115 0.5613177 -1.9888625 0.9573684 -1.9488457 -1.1722664 -0.95721936 -0.042756617 -0.45849442 0.61839175 0.21432623 2.2891157 -1.6339731 -1.2004353 2.0587482 2.6583607 2.552142 1.3556561 -1.2907073 0.82594377 -0.20232807 -1.0818698 -1.0651195 -0.6638579 -0.23136848 -1.3101435 -1.2774237 2.1983485 -0.5590157 0.0072812065 0.88041246 -0.27060872 0.7539168 4.7861466 -0.393617 0.9588462 -1.6484233 1.2468547 -0.92754287 0.21925615 0.77521235 2.224058 0.26434174	3-[hydroxy(oxido)phosphoranyl]pyruvate(2-) is a 2-oxo monocarboxylic acid anion arising from deprotonation of the carboxy and hydroxyphosphinyl groups of (hydroxyphosphinyl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[hydroxy(oxido)phosphoranyl]pyruvic acid.
20227614	-2.7028253 5.92814 -0.8657265 -2.2049599 1.392799 -7.859322 -5.893387 3.7471697 -4.4452987 2.376127 2.7578032 -5.0615807 2.239009 5.0638714 4.0494223 -2.269121 2.965471 2.3963442 -8.966769 4.8642483 -5.0010805 -3.208869 -0.25231487 -8.668088 -0.53995574 -0.15241349 0.018600702 7.958282 -4.2342963 -4.893856 -3.61002 -2.0487857 3.8240576 2.1358857 -0.67744255 5.4143763 2.4899697 4.4759207 -0.8211286 3.627461 -3.319629 3.149846 2.7926385 -3.6432488 -3.4867642 -3.0185735 6.8255763 -2.1078498 -1.5149274 3.284192 7.036924 1.2406778 4.2798705 3.3674958 -0.8901607 -2.2667475 -2.6100268 -6.1539283 -4.2421374 -0.5580543 -2.5631795 -0.8911308 -1.3693404 1.9673183 -2.5863428 3.269101 -1.9584961 -0.76661706 0.470681 3.0638602 0.8187823 4.925233 -2.9919891 0.73181653 -2.4412558 -1.504304 -5.2674856 4.358829 4.3565764 8.233129 2.1848102 -3.3042204 1.8171244 0.5163793 -1.6619301 -1.3227594 2.2657187 -0.78388405 5.849615 -1.3027709 -1.6683741 -3.890548 0.1273129 2.029301 0.94271874 0.77300227 0.050944224 -1.6036611 -8.302922 -1.3479414 -2.332181 -2.9952219 -6.4695473 -4.555975 3.5055704 -0.187286 1.8234415 -5.914222 1.0570155 3.7016373 0.052719817 -6.0905666 -6.8808045 -1.7049171 6.1529875 -4.4424353 6.4024086 2.3037095 1.3016804 6.556984 1.7886335 -1.4649317 -6.3777575 -1.0974547 7.445515 -7.3397894 5.6704698 7.0806537 1.4097966 2.5298533 8.544503 -0.31633684 -8.095425 3.387592 7.672279 4.114644 -2.9764447 -5.9098473 4.1008472 5.7905107 -3.8148887 0.30609363 -0.88504195 5.647794 11.776655 -9.294555 -0.80438024 1.249387 -6.427489 4.37305 9.0732565 -3.9073899 -12.70615 0.25230184 -1.1079146 1.0338228 6.864395 0.7717586 3.9317176 -7.9615655 -4.2473035 1.1107292 -3.2288313 -5.3549824 5.100149 -5.632829 10.646412 4.052576 -3.4414458 -2.2241747 -1.7722669 -0.7542876 7.5215325 -1.5779614 4.009058 -4.1968713 4.6714606 1.1848209 -5.68137 -2.9383068 10.376727 -1.538092 -5.7563624 -1.7041025 5.965445 -0.22631247 -8.032265 3.941079 -2.039065 0.15001974 9.472277 -0.865615 0.9683287 -2.6403255 -5.980211 -0.40780824 4.183548 0.6189189 -1.4037302 -2.4104986 -2.1373134 -10.546755 2.1912842 2.5038826 -1.1341949 0.38770062 1.656889 -1.25464 7.130346 4.6874166 -1.3298302 7.9142632 3.0026162 -0.52838904 7.716383 0.66650754 -5.813363 2.0940547 0.99710447 -3.7370658 2.4596157 -5.6331186 -7.385636 -1.751794 -10.433678 1.5381441 5.519658 -1.1836714 0.43853277 -2.86574 1.5287647 8.663341 0.92547977 -2.920341 -2.7491663 -0.13241966 0.43880236 -0.79529935 0.24162118 -0.37664393 2.1667814 -4.2640724 -3.2955358 -0.6122632 0.0998392 -5.547142 2.7146778 0.59921455 -4.1751094 3.3896642 3.1424873 5.8929796 2.043418 -0.99135613 -6.4737706 0.06643019 4.822718 -6.894115 1.2732884 -6.691117 -0.7262951 -5.1385484 -6.0196238 1.5660949 -7.0575433 -1.0043141 -0.8518623 0.9591981 0.31421354 2.1595204 0.9284498 -0.21942003 1.8950703 9.746308 11.458142 -4.1152053 2.37573 2.9757617 -1.4191556 -1.7876048 -6.4480276 -7.58511 -5.4775167 4.9790497 3.8155549 -4.256824 5.682754 -0.00570368 5.8416324 -1.4137037 4.7144113 1.6715732 6.7280364 -2.883391 2.8064287 -2.5839946 2.0369768 0.5857913 2.5555813 5.168549	3-(5-benzyloxyindol-3-yl)pyruvic acid is a pyruvic acid having a 5-benzyloxyindol-3-yl group at the 3-position. It derives from a pyruvic acid. It is a conjugate acid of a 3-(5-benzyloxyindol-3-yl)pyruvate.
10221550	-3.0156384 5.680421 3.5641904 -0.651453 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561683 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769292 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575228 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169582 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144016 8.525611 17.333166 -4.002394 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398204 -1.6615164 -9.02425 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.631758 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	Beta-D-GlcpNAc-(1->3)-D-Galp is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-beta-D-glucosamine.
16134956	-10.50424 48.870422 11.988259 -103.595245 0.90112877 -97.08278 -19.092772 43.343655 -53.852932 13.096961 53.183903 -77.0978 12.467199 -34.151356 -7.962781 -55.007027 -8.43184 -5.6836834 -83.63558 44.779243 -90.141685 -56.961235 -27.68212 -89.3096 -33.921185 29.812988 60.47307 50.267242 -48.436535 -79.063576 3.3974817 -49.918186 -1.0868345 72.054405 31.867603 59.787964 -3.6281357 60.12622 -4.014985 100.93962 -31.73015 -14.319504 -19.36634 -17.287088 -107.54277 -15.126859 14.252959 25.553133 -30.739218 76.78089 73.824646 36.666885 16.973892 53.891777 54.141228 -20.459942 51.63703 11.426598 -12.920029 -28.002356 -4.8262315 -44.72971 73.05047 44.354248 -50.900658 42.623127 51.155006 26.478302 2.8453832 8.862675 0.1777913 65.092606 -81.60236 7.7995205 -45.148197 -2.4970474 -55.208786 -7.003767 20.020998 77.181725 -82.09989 -51.557537 -34.95886 65.128365 53.101345 -38.14008 9.568022 47.80541 75.40002 -3.3879457 -10.188894 1.3127629 -10.4443 51.33309 -1.2318726 17.480463 9.141013 -3.8564866 -53.109444 31.642653 23.133413 23.189974 -52.14483 -46.34652 5.3443937 -34.151157 -32.80379 -6.031035 -6.099996 77.29337 -72.29131 -55.532715 -74.75231 15.9103155 28.963955 -29.644258 26.814926 62.41785 19.093847 74.20247 45.991703 -10.63844 -54.430195 -6.069875 61.66592 -95.52954 107.701416 114.75184 -1.8311231 40.669483 123.70586 2.101754 -76.785774 76.90681 72.44863 -24.999805 -33.284237 -23.276464 132.15877 4.713994 -23.241472 -38.48729 22.867725 73.49794 103.85346 -126.682014 -15.368259 52.596638 -82.46458 -1.6859487 40.389782 -16.188162 -64.11964 37.648476 -18.796665 -11.494004 73.55234 42.540787 85.10213 -54.807552 -101.552475 0.7061377 -45.710438 -76.883484 44.2811 -70.113815 119.12572 44.56169 -58.669716 6.232361 -31.85618 59.20866 28.677925 14.859835 -5.104085 -46.4978 124.48668 102.885155 -126.17549 -138.03099 79.35763 -18.997616 -51.324146 50.040108 71.96596 34.34851 -37.560154 26.201754 35.454132 70.825165 88.2682 72.29212 14.623572 -50.046547 -33.12831 2.3439963 46.00762 39.787075 20.080582 -18.1658 -44.32709 -58.71121 28.143526 62.247967 -17.584291 -30.731104 58.070583 39.391068 55.917675 50.454018 14.636864 14.989239 19.038614 -21.148829 33.82196 42.89303 -89.32926 4.1745496 39.72974 0.037650928 10.537169 25.097326 -59.82173 27.82872 -108.445595 16.540688 -12.703445 30.226871 -69.451164 48.31237 0.27060527 31.667902 -86.56298 -43.71149 32.031693 26.610348 51.153084 0.568217 -13.819694 16.98699 43.51691 6.4547334 -7.702401 -19.688787 33.666424 -37.58889 0.28965545 -14.721711 -56.43042 40.26383 89.34577 40.602554 -0.7654659 38.882565 -45.203575 -2.0006557 89.35801 -36.11605 20.989641 -23.305069 19.366594 -70.22215 -29.713963 7.185801 8.028369 11.70643 28.103434 44.583305 74.200935 -38.754486 -18.84943 -5.7772083 29.796974 58.465588 88.709785 -23.03251 -9.272146 17.26491 -23.732267 -14.082787 -63.431854 3.8920376 -13.682558 43.177956 83.62998 2.3083332 11.450917 15.938136 49.587845 -23.153728 114.50448 -11.979711 65.8965 -43.15642 -18.540686 -80.635895 16.233034 4.0590906 54.435936 38.66404	Liraglutide is a lipopeptide that is an analogue of human GLP-1 in which the lysine residue at position 27 is replaced by arginine and a hexadecanoyl group attached to the remaining lysine via a glutamic acid spacer. Used as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. It has a role as a glucagon-like peptide-1 receptor agonist and a neuroprotective agent. It is a lipopeptide and a polypeptide.
6989908	-0.8519724 1.3226839 1.1765447 -3.8455853 -0.06719038 -6.172276 -1.8767004 1.966606 -1.8696244 1.6417656 5.835206 -5.0820613 1.0987813 2.8496037 1.8157973 -0.6987241 -0.63985854 0.879782 -5.132903 1.9681265 -5.379568 -4.3937364 -1.9070082 -5.027325 1.3774471 1.1957737 1.1203068 3.6800928 -1.5744007 -2.144113 -0.9508556 -3.8188725 1.4109379 1.9073876 0.83051556 1.8418537 0.62035394 1.5677569 1.2065055 2.3242142 -2.508088 -2.4713707 0.43119848 -2.472901 -0.97379756 0.011851974 3.9065487 -0.8390784 -1.0447325 4.834634 5.3119 0.63511795 1.8888069 2.6871593 0.16627227 0.25748852 -1.5876985 -1.9540461 -2.226882 0.16941848 -1.5913893 -1.4239589 -0.14108367 1.0318433 -1.458181 0.70628726 1.0899168 -0.44440812 0.03024961 1.825551 1.6601237 1.0982994 -1.22424 -0.17474525 -2.9629276 -1.8603266 -3.2276368 2.6485207 2.178405 4.413056 -0.3628462 -3.2652583 -0.21922152 -0.16662776 1.1833332 -1.8559853 1.1571894 1.3038338 2.6557117 0.56139326 -0.29845747 -1.8634986 -1.2303543 0.011027031 -1.1173486 1.5097998 0.74681664 0.4127499 -4.7852354 -0.4566825 1.4968309 -2.0334566 -4.56656 -2.447526 1.855015 -0.4839898 -0.12916997 -2.3899157 0.7891833 -0.27522248 -2.3803346 -3.0676365 -2.170171 0.4090679 4.622559 -2.116583 2.5355787 -1.0222477 2.5422482 2.9246974 2.9562914 -0.50184304 -4.5195003 -1.3866109 3.4175034 -3.8680038 3.102833 5.5847206 -0.696634 -0.43499365 3.437744 0.77635455 -4.9932804 -0.12780353 4.2040324 2.9236097 -0.62372804 -2.8400512 4.8104367 1.0966623 -1.6895661 -0.8236023 1.1060717 4.589687 6.6610327 -4.8687105 0.5247576 1.3211633 -3.0437634 1.5326921 3.760467 -0.5236363 -8.013089 -0.100683 -0.88895404 1.4187983 4.4662395 1.4387589 -0.011507526 -2.317339 -2.8597927 1.2141249 -0.3090009 -4.008687 3.7570786 -4.45674 6.809702 1.6731825 -2.6791778 -0.36397868 -0.5929572 2.2063112 2.772815 -1.717909 1.3864522 -1.8114665 4.544436 0.7903927 -3.0938787 -2.4933643 5.221671 -0.58960974 -5.288027 -0.7810778 2.5294375 -1.4100417 -3.9256244 1.7090892 0.36894807 2.642826 4.836405 3.1172352 0.23489569 -1.4061711 -5.8839326 1.0735373 1.1470351 0.19540432 0.1976878 -1.2942556 -1.8626059 -3.9839811 1.3478835 1.9751964 -0.805082 -0.6844592 0.9637937 -0.49572086 3.3385372 2.4396257 -1.1728417 2.2758327 -0.29291633 -0.06764051 2.1044354 0.3285907 -3.5321703 1.1986147 0.78773683 -1.5692991 1.5133623 -2.1680481 -3.0336862 0.18290584 -5.5851917 -0.8645358 2.3884096 -1.4295146 -1.9503305 -0.35028222 0.89234126 5.564542 -0.58531964 -1.7579659 0.14375101 -0.45074448 0.29007697 0.06978592 0.69912153 0.19550343 2.1612413 -1.7291043 -2.1807377 -0.8489416 1.8243577 -2.6288812 -0.46207443 1.1352271 -3.0425997 2.4129224 2.2061086 4.3603888 0.62007725 2.3156064 -2.6310194 -0.16282415 2.2257442 -5.6205173 1.8506786 -2.2400966 0.83376217 -3.0193696 -1.2657129 1.069358 -2.73552 0.96544325 1.4084185 0.8805484 3.666578 1.8004094 0.40269017 -0.2317051 0.85070896 6.2151 6.1966953 -2.3286207 3.1301847 2.7385209 -1.0579634 -1.103306 -4.1104503 -3.6386511 -4.340182 2.1891627 5.1610956 -2.3561914 1.4498569 0.42908838 4.21789 0.42682755 4.465143 1.4423412 3.31701 -2.3179955 0.15489611 -3.037942 0.85889137 -1.2540092 3.1211524 1.7912757	D-dopa zwitterion is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of D-dopa. Major microspecies at pH 7.3. It is an enantiomer of a L-dopa zwitterion. It is a tautomer of a D-dopa.
6126	2.8528051 8.049272 -4.167691 -3.0802236 0.077555254 -7.597115 -10.623115 1.858155 -6.021662 6.02249 8.923592 -5.785414 -0.2018886 9.942718 5.1188006 -2.6685174 3.784692 0.72132957 -6.4731627 7.0660334 -6.200437 0.6704123 -2.9894204 -6.2715445 -0.30204177 -2.2783477 -3.46809 11.324113 -3.8749635 -4.303911 -2.8495097 -2.4041774 -0.08555853 4.7108054 1.4368958 2.7594976 2.2198882 3.708714 -1.1058668 -3.0153952 -4.8088803 4.312855 5.3876204 -1.10729 -3.0131595 -5.40454 10.179824 -8.292101 -3.8785088 2.3643308 7.4169383 -1.8387529 4.959552 2.136025 -2.5909708 0.95323396 -4.8985286 -3.1595373 -6.606437 0.10763739 3.2837205 -1.899324 -2.5517051 4.327112 -0.8897806 3.888455 -2.4389994 -1.4610757 -0.55325156 2.6393154 -1.3278437 2.0464246 -2.106263 -0.035778686 -0.16830038 -4.2186866 -7.454745 8.977977 7.8352656 7.837059 2.9468174 -3.976471 -0.33062127 2.514358 -3.6599512 -4.013583 1.2583437 -4.0946503 13.847823 -1.6614655 -0.52700615 -6.203593 -3.1191254 3.8400836 -2.085205 2.8785691 2.58009 -2.2554038 -5.717243 0.054312155 -4.0824656 -5.332414 -7.067666 -0.7450317 1.8170102 3.2535582 -2.848822 -10.590773 0.9775039 3.924508 -6.012264 -2.2387958 -3.0880032 -2.6493766 6.104601 -2.345263 3.102763 2.0733275 0.2640039 7.2003827 2.494451 -0.9870564 -3.2924833 -4.4131517 10.734484 -9.211164 7.3739653 2.874893 1.6391461 5.723839 5.375318 -1.0942478 -8.509866 3.9400465 3.4451163 3.9718661 1.5030339 -3.9464574 -0.40920037 5.8458247 -6.087882 1.4313565 -0.59361947 1.8090847 8.87947 -4.9397116 -2.0426922 4.100165 -4.9280467 2.380443 7.0933557 -9.062574 -8.243567 -0.16308272 0.7508564 -0.7869234 1.0155144 -1.1930561 3.176944 -6.8249917 -3.2247887 -0.27853006 -7.554498 -1.5301309 0.96617055 -3.0735729 10.272496 4.0496845 -5.922686 -3.4355288 2.9085605 -0.65495217 6.3741145 3.1060507 1.8020097 -2.7383425 3.781612 4.8556247 -6.441153 0.03135328 6.8871393 7.0484405 -6.6258945 -3.259251 4.2230015 2.3464077 -7.7494226 4.8076854 -2.4686353 2.5523245 9.181482 0.9842148 2.7862382 -2.5543363 -7.359711 -5.459457 6.6448 0.93050504 -0.79951316 1.2077941 0.5531654 -12.491268 6.1587176 8.145135 3.929908 3.3531108 2.233035 -0.6421033 5.752884 8.611382 -4.3477697 4.7264175 -0.5275772 0.35554522 3.9855783 1.6524559 -2.1052916 -1.1649916 -1.1636099 -2.353193 4.091333 -7.8400207 -7.312955 -3.3740735 -5.932897 -3.4662876 7.339458 -1.6626288 2.7387013 -1.232575 4.446871 10.2288265 4.942706 -2.1949823 0.40708932 3.2193823 -2.5757892 0.774735 -1.0218225 -3.048898 -1.5386707 -6.600779 -4.769552 0.7772143 -7.068098 -1.6932721 8.255163 1.3329346 -4.5970407 0.90497494 -0.31407642 9.816647 6.4788036 -3.7561707 -5.532243 2.7930272 5.3137264 -4.6091914 1.6879823 -6.7366605 -4.0563307 -0.4309121 -5.354013 1.721869 -7.6147294 -5.103917 -5.2827954 2.1998081 2.0040684 7.333399 1.6340889 -4.617386 4.0906224 13.339101 10.964677 -8.804645 1.9474117 2.9576383 -1.5034623 -4.1358743 -12.284349 -8.089672 -9.052922 7.3193016 4.9002075 -5.6751 6.9104404 -3.0402296 5.229881 -0.44905147 5.334566 1.0957111 8.30646 -1.9111178 2.583386 -8.067323 0.3108042 -0.012455493 1.4849737 7.3237333	Diphemanil methylsulfate is the alkene resulting from the formal Wittig olefination of benzophenone and 1,1-dimethyl-4-bromopiperidinium methylsulfate. A quaternary ammonium anticholinergic, it binds muscarinic acetycholine receptors and thereby decreases secretory excretion of stomach acids, saliva and sweat, It is used topically in the treatment of hyperhidorsis (excessive sweating). It has a role as a muscarinic antagonist, a parasympatholytic and a bronchodilator agent. It is a quaternary ammonium salt and a member of piperidines.
5311333	12.766154 22.800293 -4.8391747 2.0971193 -7.053943 -34.87532 -25.405357 1.8877472 17.192545 22.442194 2.8572888 -2.7677758 -15.257029 33.527935 12.617524 0.3711304 23.317177 -5.047104 -50.116447 22.37074 -15.557569 -39.417522 -37.01813 -2.5093288 -29.96765 12.0 -1.9624139 24.820845 4.6164074 -16.965843 10.404556 -9.10433 7.6660714 23.996841 48.395363 -8.8882675 -1.9368324 21.275791 -10.071334 -12.535646 -22.687813 14.921924 22.359322 1.5923077 -5.337292 -19.486008 4.7796383 -2.471 -4.612777 30.206347 21.573586 -19.84446 29.22614 -5.657361 24.459898 8.972851 -8.798775 15.670703 -10.555793 -0.30986398 24.037281 -20.253258 -9.985432 38.732536 -11.991793 -9.423403 9.9372835 22.26642 5.623689 -25.194809 -6.6025434 14.539145 -17.19766 6.7901654 13.737461 -5.0547104 -18.996048 24.045761 1.0722774 11.95277 -26.501328 -5.111682 9.220368 15.813097 4.709546 -18.846731 20.69422 -14.119496 24.941105 -11.947458 2.9931536 1.6026589 -1.8638946 3.0112648 -14.728401 0.3129728 3.1109438 -2.0546248 -4.6291976 -18.794819 13.659642 -13.951361 -29.917618 -4.787442 32.893948 17.486988 -2.1261208 -12.164658 -9.738928 7.3602085 -9.739037 4.7513313 13.518205 -3.3193805 35.53147 -22.278864 -11.195823 5.7873497 36.181705 13.224251 12.934051 6.899522 -20.099949 -6.616075 29.096281 -50.257275 42.59057 12.328914 -28.289053 22.509056 2.5146947 16.857967 -31.179003 28.078344 50.122128 4.785186 13.0408125 7.3607035 15.764532 28.867132 2.939668 -5.5962505 6.429262 13.535594 20.274353 -5.7026186 -15.446924 29.748579 -32.01018 1.7205431 9.128073 -0.55780417 -23.619663 5.655468 4.1261053 0.15836203 30.587526 21.063341 23.317425 -14.319178 -37.628933 -0.11030165 -17.462837 -7.9250007 -3.7090333 -4.899801 47.17058 21.802032 -29.990503 -10.132443 3.941758 18.242065 9.764202 -0.76014054 -10.0829 0.054925486 10.553182 23.119278 1.6753995 12.965355 -19.885399 11.372027 -26.76416 -2.273714 11.244806 -8.2638235 -3.8438547 -15.166653 10.0629635 -0.08477111 21.784754 7.3690705 -3.1919203 4.8354645 6.353535 11.593366 12.106233 -1.5109602 11.349967 12.69946 12.641078 -3.1194844 10.614982 31.442389 20.63079 0.9318911 4.3771334 -15.345822 4.5946274 11.272085 9.083425 -8.35453 -16.700535 -20.934874 -10.929253 16.029366 7.729153 -5.988837 3.3614774 -21.225077 4.1587152 -22.204048 -2.4641204 9.784988 -11.552714 -21.291697 -27.99578 -5.604152 5.9992585 11.129762 5.7465596 -1.3208654 21.191406 6.6848197 2.1362371 5.087908 23.747107 3.2892277 -24.442446 -25.234877 -12.358776 -18.367449 -19.940674 1.9642228 9.638441 -1.5944041 5.021365 -8.901609 -16.615515 -26.339607 21.790318 10.964873 -6.770069 13.764634 20.054388 22.25878 18.236927 -27.455637 -17.58675 3.5186327 -29.04358 3.0834394 -7.930155 -2.393741 -13.672966 -17.149372 10.498875 -9.871642 21.740757 6.6169214 -2.2029598 -1.4438999 -2.5179265 -0.4316387 37.096863 13.3625145 8.617393 -4.5250273 -4.56888 5.3541884 -14.984017 -8.743053 1.5822114 14.929564 8.297477 -23.936531 -38.921234 -12.462053 21.97884 8.597541 1.7896075 -10.722211 46.452858 -4.2798514 -1.2273916 -39.028152 8.193142 -14.805353 0.13705987 14.140747	Ciguatoxin CTX1B is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered rings and a spiro-fused five-membered ring. A commonly encountered fish toxin. It has a role as a metabolite.
86290212	13.629723 26.509026 9.082532 -19.747833 2.7630904 -19.777279 -12.491053 16.488443 -14.863509 15.9949875 28.58117 -19.265089 8.089846 -4.8675475 -1.0094707 -12.9994545 4.4991126 19.786734 -34.27897 3.1374776 -15.000029 -10.3678255 -0.71353525 -33.869137 -16.231487 18.016336 2.163163 31.447718 -19.698614 -20.725101 1.0529873 -15.999186 -10.041844 17.739489 31.669682 19.613514 -7.7210393 38.614685 -6.0030494 16.522327 -5.433011 -22.814209 -6.368697 -13.844811 -30.501175 4.827604 -1.9395354 9.412233 -6.0089235 14.806759 29.01908 13.272516 21.61916 17.146324 17.07239 -22.82427 1.4902596 -2.0354972 -4.514991 -13.949282 -1.1688759 -33.125847 4.3231716 39.748135 14.2827 2.848121 6.0402775 -7.4815245 19.420132 -10.857569 4.064053 -0.60866314 -19.229351 15.372272 -7.4177465 7.047833 -12.640419 22.913748 10.147973 9.440534 -18.13344 -3.6108344 3.2907696 22.02221 4.6162567 -2.0532215 11.986991 12.94098 39.740776 -22.589388 5.9252567 14.184487 21.53753 -6.5737705 -5.3707833 -0.7676898 10.528764 -2.5812006 18.027248 17.714014 19.167835 12.994627 -17.64585 -4.8484206 -28.338285 11.324941 3.2545986 -1.1036505 11.992982 28.788956 -15.520616 6.5088105 -31.476772 -6.7184315 5.2586613 5.952379 -16.45715 12.366034 21.597124 25.301228 40.752804 6.604873 -14.785902 -0.820624 20.580183 -53.63352 29.676666 41.142414 -1.9352003 29.813368 34.168526 -19.64557 -16.195507 15.256723 28.570492 -9.419363 12.692619 7.6832013 42.360123 7.821196 -16.316813 -0.838979 -0.3330848 14.922796 36.579582 -50.10114 -9.26953 37.796947 -29.092442 2.420599 8.087995 1.3389847 -29.297382 5.9172344 -11.36201 11.590671 15.93615 36.640278 48.847805 -8.0499935 -36.114082 10.943716 -17.311556 -21.279192 27.273874 -0.67997706 20.355116 28.263866 -21.158916 22.35287 14.827707 28.871935 -1.7662976 2.9552672 -8.175414 -1.3268093 45.434086 15.5147295 -26.055296 -31.842897 1.718626 7.04154 -16.244837 2.5502398 21.361952 12.60187 -5.0798893 1.3989608 16.0393 23.046036 5.4063315 42.861847 -2.9042664 -3.7469301 0.978951 6.819556 12.041744 17.166536 10.40916 6.2835093 -20.124582 -1.5022874 12.087455 11.737781 10.745533 -15.830561 1.881176 -3.62265 5.5721507 4.925927 -13.172434 -1.4078071 14.982223 -27.02871 -0.6021972 -4.249464 -11.001221 -8.728604 33.81508 -10.668051 -12.551032 22.06181 -17.66465 16.048294 -56.048946 6.4696326 -19.660315 0.9240442 -16.991245 18.623545 8.645908 11.2426195 -11.76458 -19.148233 7.588593 0.18971755 39.399307 -5.483026 -19.574102 -7.944954 -1.6692386 -4.7984023 10.387601 -12.83156 12.978863 11.083654 0.5633008 -3.998951 -8.807582 30.08181 21.341227 0.10156953 -1.1488591 2.731406 7.7181244 -9.981566 22.403053 -24.022055 -21.121456 -11.708657 11.42503 -16.95131 -2.435451 -15.400282 20.002966 -0.66200805 6.189281 -15.137824 24.895449 -13.949093 -13.64828 -6.5543976 5.091936 2.1318076 8.576976 43.002625 -9.065456 -16.641897 24.246317 -9.241719 -11.868064 1.5600678 -14.790812 -2.9948072 29.360582 14.026979 6.279562 -12.850956 20.461536 16.619223 24.753105 6.629158 21.69744 -6.813893 16.261467 -16.49365 7.3745656 3.0157368 9.553811 15.880171	1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin(2-) is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin.
409805	0.29214025 7.81329 -4.7120743 -6.911776 3.9315248 -3.565577 -9.445288 5.591541 -6.063193 6.259986 10.053127 -12.416843 3.2034607 10.536606 4.3894854 -6.5296555 2.2162848 -0.9887266 -14.972528 5.4452834 -7.667931 -5.795493 -1.8806448 -9.779954 -3.2241445 4.1969995 -0.37043753 9.183635 -3.1620595 -9.463167 2.2955852 0.12245984 0.22685355 11.180567 4.550292 8.179525 -0.7736645 8.407783 2.4046135 -0.9808391 -0.8727304 0.6326632 -3.4322689 -7.067174 -2.9020374 -1.5012182 8.795273 -5.13916 1.4513556 8.842011 7.9720573 -0.9956602 5.75703 7.3992395 2.1285162 -2.9361515 0.64819497 -4.062975 -6.394229 -2.5150092 -0.49384674 -3.8873246 2.9506907 5.971698 -1.5327358 -0.076286264 1.0643102 2.563384 -3.6883762 3.5430214 1.0630872 -1.6152191 -9.24621 -0.20613423 -5.786479 2.4001393 -3.8216312 7.483535 11.13196 8.770483 -0.19254172 -3.2432842 1.7091177 4.377199 -1.342851 0.02777119 1.7868235 1.2693751 11.5446 -4.6470447 -5.2716026 -3.845925 -0.80324996 0.27623877 2.3153727 4.3265524 1.562167 0.9135955 -1.1339958 6.0072803 -2.0141397 -6.732745 -6.714066 0.33500683 -0.22569115 0.6622037 2.5502079 -3.234439 0.7253463 6.400793 -9.741911 -2.1331127 -10.819233 -6.0510654 8.798854 -4.6938624 4.193589 7.0895505 1.7716655 11.814392 9.279712 -2.9214294 -8.03766 -2.2777061 12.216289 -10.3082 15.362413 7.3912506 -1.791326 6.7709904 11.809223 -1.7303319 -12.956165 5.4166903 10.476111 2.6887662 -2.2116876 -4.0981565 9.676243 7.247764 -6.796925 -3.5891807 -4.2406106 4.5601726 8.464561 -10.855038 -4.2577977 5.5908957 -12.042772 1.9089177 8.464158 -3.9900663 -16.761358 4.358044 -3.0428948 -3.8888137 6.397013 3.5169406 4.562739 -9.729305 -1.9951415 -2.427049 -11.357682 -5.1012845 9.950997 -3.6502037 10.020112 9.062698 -2.8135388 -0.6142513 1.1947763 -1.1254236 8.104743 -0.22906858 2.7854722 -5.507627 8.994594 4.5448923 -8.190912 -3.4368162 6.9979887 0.39180398 -3.2457752 -1.2729961 7.651846 0.7725191 -7.0301294 7.579304 0.04743209 2.1188045 10.636294 0.23265126 -5.2304187 -1.4007552 -2.5584083 -4.253952 -2.5530431 -1.5951347 1.5458422 -2.4772158 3.5767906 -9.917003 1.539673 3.5515904 -2.0345654 2.1584468 -0.025483154 -1.5719222 8.322772 3.334636 -4.677187 12.20011 7.62689 5.9179797 5.7682905 5.6399956 -2.677737 6.8511276 -2.1276746 -3.5214274 0.775172 -14.861969 -10.134057 -1.046688 -12.752845 0.69203985 9.370032 -7.453013 3.5766761 -3.7328217 -0.5674502 11.80904 0.051255062 -9.452481 0.83180726 4.433581 1.7859926 0.16922012 5.921039 1.3638949 2.392672 -4.832564 -0.3903824 -0.66689247 -0.8662058 -1.5562854 7.05234 -0.58998835 -4.5068603 4.1172433 3.5747237 4.3732076 9.978006 1.9330535 -6.21128 -1.3041341 5.414217 -4.60567 1.2765794 -9.451839 2.1218767 -2.4732091 -8.608447 5.9005017 -3.9220433 4.723754 -0.98615587 1.1752107 3.7354784 6.6898756 1.1890223 -1.5634465 4.5487757 6.526958 14.712864 -8.209474 5.24847 4.464474 5.743057 -1.591784 -7.7413793 -7.9879165 -1.6829638 9.339804 8.163757 -0.5565174 5.8920584 -1.8902926 3.3318486 -3.9730687 2.8662896 1.721162 7.9919124 -6.3986344 1.5255444 -10.317594 1.9648309 6.424491 -2.1786423 2.5520306	NSC 23766 is an aminopyrimidine that is 6-methylpyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 5-(diethylamino)pentan-2-yl and 4-amino-2-methylquinolin-6-yl groups respectively. An inhibitor of the signalling G-protein known as RAC1 (Ras-related C3 botulinum toxin substrate 1). It has a role as an EC 3.6.5.2 (small monomeric GTPase) inhibitor, an antiviral agent, a muscarinic antagonist and an apoptosis inducer. It is an aminoquinoline, an aminopyrimidine, a primary amino compound, a secondary amino compound and a tertiary amino compound.
86289944	6.427651 10.857525 4.4691954 -6.5665245 1.8879321 -9.845985 -2.96943 8.79617 -1.958137 4.699982 10.664804 -7.2145743 0.4491192 -2.3539612 -1.8214864 -6.8629284 0.05417739 5.2720685 -12.029357 1.7516094 -9.490936 -6.168179 -2.3507946 -10.268481 -6.428981 5.1374545 -0.5744702 9.148947 -7.8788824 -8.266672 -1.1813637 -5.852779 -2.5516837 6.788809 9.59508 5.832819 -2.0645604 13.872004 -1.7193766 6.1781983 -6.5361876 -4.772586 -1.9307376 -7.616129 -11.770635 1.57891 1.1089596 2.5011194 -2.318967 3.3804135 13.402344 1.7227732 7.494245 6.474038 8.999026 -7.1118283 1.6760883 -3.6308184 -5.6316667 -4.423487 0.25395 -10.927558 2.874693 12.739458 4.9440207 2.3734112 2.7858655 -2.7299728 8.290631 -1.0305438 0.24973446 2.358616 -10.190688 5.7186556 -2.9111557 0.15703544 -7.677742 6.25394 2.2247071 2.862888 -5.7185755 -4.839912 -1.8697644 4.0099077 1.2354497 -0.32399988 7.694065 7.178438 13.400097 -5.84358 1.6138823 5.0961313 5.1439996 -1.1392597 -3.528277 1.3281516 9.187825 -2.029143 8.867456 4.857338 8.5166235 5.5202947 -6.4048734 -2.0317297 -11.950523 1.4138718 1.8655754 -3.1996708 3.9353838 12.179224 -7.3415284 0.48724437 -8.53554 -0.41923457 5.317573 3.7932575 -3.0003967 0.5112467 8.023334 6.141184 14.248811 1.3031898 -12.220704 -0.9570138 5.4702635 -17.188093 12.38751 14.152658 3.6277208 10.446414 11.424457 -3.863502 -8.0224 7.7618523 11.298819 -0.12742953 7.685549 3.4862735 16.340075 3.4444876 -4.6671925 -0.66399026 -3.0446472 5.976803 14.445869 -17.14335 -1.7180399 15.053066 -9.119291 2.8047922 5.4511967 3.2045984 -11.453577 -0.57242095 -2.9948554 4.6670766 9.164007 14.315081 16.670418 -2.5705926 -12.264259 3.4668002 -9.511372 -7.9627976 7.664871 -3.8349347 10.342159 8.22017 -11.659313 6.8193145 8.502798 12.524061 0.05970906 0.07100199 -4.1793814 -2.830965 17.66479 7.5696287 -4.950075 -12.178582 0.20402454 2.3309848 -6.665254 0.8677911 5.2892528 3.2377198 -0.7822155 1.7243104 5.19887 6.755072 2.6745462 17.03085 0.58101076 -0.23868681 -3.5300224 -0.8745684 5.0832376 5.416409 -0.37518013 1.1914608 -11.814322 -3.0914779 6.0120482 8.911472 3.6426525 -2.2078037 1.0626714 2.4906504 3.6531436 7.0807867 -5.188247 -2.877106 2.9967558 -7.0451903 -2.3152995 0.13236673 -5.2440577 -1.0875216 14.325913 -0.51957065 -5.1658792 4.5677915 -7.2070885 6.837384 -17.264288 -0.97778255 -4.4637756 1.1621356 -6.920727 3.98464 1.5849149 5.910404 -5.1562686 -7.2102094 2.626661 0.5581122 15.246287 -3.2358415 -5.1512704 -0.83587515 2.0771613 -0.36088538 3.6646278 -5.273855 7.156955 0.8554778 2.0072699 -0.4130094 -1.2937049 5.596713 6.4965186 -0.615465 -0.35607255 -0.9703143 2.4378872 -0.63922423 5.296606 -9.03104 -5.0456123 -3.3952968 4.089705 -5.288705 1.2215971 -6.1155086 9.195207 -1.6683936 -1.6447458 -4.698415 7.684575 -5.3943925 -3.6675563 -0.7589156 6.7438197 -0.37965626 6.914555 12.561107 -2.850357 -10.318523 6.374914 -0.28898174 -0.6447999 -3.8089228 -6.762678 -1.9709448 10.129196 1.5046287 3.4982057 -6.339817 5.114682 2.6805894 12.142119 3.290272 8.199291 -3.87282 5.716268 -8.592903 0.030425504 2.0131094 5.2298055 7.99904	1,2-dioctanoyl-sn-glycerol 3-diphosphate(3-) is a 1,2-diacyl-sn-glycerol 3-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of 1,2-dioctanoyl-sn-glycerol 3-diphosphate. It is a conjugate base of a 1,2-dioctanoyl-sn-glycerol 3-diphosphate.
9795637	1.878336 4.9160843 -2.0407155 -4.970556 -0.17140561 -8.755614 -4.572513 2.5394394 -4.01405 1.9666861 4.701329 -7.3814573 0.15261015 2.749425 0.10276812 -1.1608193 2.7209675 1.4715964 -5.771761 5.1675615 -5.3551116 -2.0957 -4.457905 -6.5970817 -0.28634754 0.77301145 0.99392945 6.297753 -3.6625648 -2.793253 0.26370627 -0.20615388 2.0056891 3.5944893 2.1875014 1.3817027 1.3619187 1.3003963 1.1570156 2.7243547 -4.1929164 0.91665924 3.3273497 -0.47702426 -3.9136395 -0.6244411 3.154867 -1.7093611 -1.9921203 3.0915995 4.282092 1.5590447 -0.6887893 1.7774833 -0.6049198 1.1162239 -1.286824 -1.3871893 -2.9801016 -0.9170283 -0.8821237 -2.7580771 1.2066171 3.7869787 -3.5880437 2.4796875 0.07299181 1.2985681 -0.31717873 2.8286507 0.6576557 3.5095248 -2.9290135 -0.1935623 -1.5799118 -2.8571286 -3.2015684 4.951155 3.44693 6.394785 -3.397285 -4.5435977 -0.6915542 3.7294462 2.7547545 -4.5628586 1.2772841 0.19380301 6.9529366 -2.6328945 0.105057076 -3.3455167 -2.768792 3.1784804 -1.4903597 2.3524873 -1.276132 -0.7489586 -6.004564 -0.0035988688 1.0566164 -3.1541038 -6.2240863 -2.5847943 3.2890437 -0.049343273 -2.6395082 -3.5450315 -1.4065899 3.3222363 -2.550135 -3.141503 -2.293029 0.8488817 5.5684094 -4.87321 3.310973 2.1421385 3.5577328 5.263716 -0.12737341 0.1821279 -5.014112 -0.4534951 5.415522 -5.613925 6.4454184 6.9353356 0.33723456 0.95888984 5.462817 2.1996226 -7.5026984 4.111486 7.095436 1.1810625 -0.15863739 -0.5343069 5.941713 2.142655 -0.9651371 -0.8317523 2.434015 4.5237617 8.173893 -6.4568076 -2.9692488 5.2859073 -4.443964 2.4473062 4.686849 -2.1160693 -5.5679383 0.33042186 -1.7901088 1.2678825 4.8113956 2.6461158 2.6938674 -3.8188987 -5.3050923 -1.1360548 -4.6382914 -3.977796 0.5433934 -6.339251 12.547682 3.40701 -2.453682 -3.0025105 -2.8764026 0.80960953 5.115444 -0.5004887 0.38692933 -2.103414 5.3786564 3.6467707 -7.357739 -3.018434 6.0579586 -0.5503876 -6.505785 0.04582293 5.269428 1.1785697 -2.8878305 -0.020650864 -0.0021826178 3.160982 8.021724 1.419039 2.8969367 -3.8366454 -5.38038 0.8885355 2.1415267 0.4092298 0.68873644 -1.0011092 0.09365392 -5.592539 1.3634077 2.6630936 1.4572203 1.2865018 3.3013413 0.83736557 3.679278 5.3353696 1.7018367 1.7223023 -0.16927177 0.94532865 3.9501855 2.4125588 -3.4698248 -1.8631256 0.19328684 -0.8917392 2.733526 -4.2362027 -4.8840947 -1.3553917 -6.0878243 -0.7535013 -0.2172458 -0.7477387 -3.8168774 1.9062287 -0.11306469 4.1365604 -1.3113761 -1.5701077 0.87561417 2.864667 0.2544353 0.9407369 0.41673613 -1.403567 0.4835125 -3.379181 -3.4943066 0.73784214 -2.2059321 -4.0550857 0.58907497 0.40529382 -5.003862 1.495045 5.378832 5.1965756 0.96781844 0.95437396 -3.2512565 2.551747 4.387443 -5.5172305 1.1215012 -3.5283408 -2.3985748 -3.1218257 -3.2189283 1.847219 -3.1154199 -1.4699378 1.0170532 1.3718412 4.313012 2.0011878 -0.9872889 -0.11378998 0.60881716 5.806028 8.219586 -3.9375117 -0.4086083 0.5370056 -3.8122983 -1.7577556 -6.407537 -4.501736 -2.61015 2.9763556 3.5676475 -4.0812373 1.9057387 -0.5753804 4.502295 -1.17207 5.3458924 -1.7256736 6.102359 -2.2396035 -1.32894 -6.1887045 1.5269327 -1.9276758 2.0823987 3.5418556	Tyr-Pro is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-proline. It derives from a L-tyrosine and a L-proline.
6971041	-0.45081905 4.6821446 1.9477714 -3.0899343 -3.3614333 -6.6216364 -2.1537046 1.1862047 -0.84107727 0.9682792 3.524069 -4.3813477 -1.6101925 0.9212147 -0.98883146 -0.26239637 -1.5475172 -1.1517859 -6.639842 2.6116862 -5.0794744 -4.8205614 -2.1147401 -3.80397 -2.0569088 2.1427226 1.7637618 2.0250225 -1.0891876 -4.5594583 0.13253021 -4.0699787 -1.2100605 2.5103533 3.5420728 2.811402 -1.4441719 3.1276944 -2.0022018 3.7341383 -3.0822923 -1.1034766 -0.8151948 -0.9673509 -1.9918576 1.54904 0.0067797164 2.3424513 -2.330031 3.992807 4.2234154 0.97592354 1.5056702 1.7173401 2.8860192 0.38735458 2.3250077 2.0673497 -1.4859567 -1.0836318 0.016756188 -3.3328505 2.8442862 2.9018104 -1.2774752 0.356393 3.1680436 0.31004363 -1.2773182 0.18224025 1.4157469 3.8302798 -2.611377 -0.30800146 -3.2470055 -0.705686 -2.6489222 0.5517773 0.12962201 2.1124704 -2.843414 -3.4115212 -0.27672493 1.0251797 1.8590376 -3.338683 1.9838954 3.6442082 3.6160812 0.97172093 -0.53025556 -2.4030006 -0.93217397 1.1706216 0.67007995 3.4695349 0.43819273 0.82626307 -2.6327891 0.252621 3.0783195 -0.24524713 -3.214646 -3.5403364 0.083962 -2.7340841 -2.832245 3.2749019 -0.15391962 0.3657989 -1.2652284 -3.14043 -2.0305693 -0.5518391 3.1476047 -1.3982131 -1.5553001 1.4602629 2.366787 2.2661972 2.2086382 1.1395332 -4.3988605 -0.6309581 0.5559369 -1.7134215 3.336989 5.713945 -1.7764872 0.42888662 2.4579272 1.9788225 -3.464337 1.926824 4.4831014 -0.55693275 -0.6581976 -0.92195654 6.8281713 -0.38707635 -2.1648993 -0.5676009 0.35844517 3.4083226 5.5888906 -5.0058074 -0.22039603 2.2881114 -0.2573795 0.8210157 0.5014161 0.6100282 -5.362143 0.40558293 1.665595 1.0921826 4.011446 2.525261 3.5884361 -0.9132015 -3.5436232 0.5611743 -0.68984634 -2.9598632 1.2819704 -1.207115 5.662727 -0.42703882 -1.3206596 2.655699 -0.08445531 3.9781322 1.50226 -1.5125934 -1.8822367 0.5834888 5.747229 5.323021 -1.8533043 -5.25592 -0.36502922 -0.9925953 -4.5756364 2.0259788 1.2112765 -0.84714746 -0.23517166 0.27963874 2.7463758 2.2477694 2.8145282 4.204364 0.79025084 -0.79626286 -0.123083904 1.8850029 1.9162413 1.4486523 -0.58782166 -1.6526699 -0.9289583 1.4882274 2.3648636 2.0709274 2.4021757 -0.7993454 -0.4119193 0.33922338 2.0054505 1.1415536 2.8106012 -1.1550303 -0.6305722 1.3850315 -0.0397294 1.9838358 -2.843224 -0.081452355 2.8057926 -1.3666602 -0.59676325 0.6364107 -0.117518276 2.741511 -4.4958663 -0.9849553 -1.3192228 1.9208788 -2.9465275 2.537257 0.60024035 2.2625868 -1.4760972 0.14741488 2.5487285 -3.1273084 1.7311735 -0.27971223 -2.7237763 -1.5602297 0.560158 -0.55679005 0.542422 -1.2683349 5.0675426 0.23819686 -2.0137277 0.061736412 -1.2618712 1.583581 3.6187272 2.133331 -0.5822913 3.4068153 -0.08396754 -1.3574568 1.9331018 -2.3374226 -0.29103363 1.694032 1.6374965 -2.5325897 0.492877 -0.5292868 -0.17761603 1.4207455 1.9248946 0.28631493 3.8939595 -3.1452827 1.5577056 -0.027505293 -1.8080212 1.1182554 5.4812603 4.1790733 0.21980925 -2.7935495 -0.479518 0.113325834 -0.877528 0.34547243 -0.34777856 0.63508505 5.6242356 -0.952162 -1.3699065 0.7553302 3.578785 1.4126575 3.9432163 -0.5312854 4.9574475 -5.1372695 -1.1513199 -4.776298 -2.7702017 0.30135736 3.678318 1.7530887	D-lyxonate is a lyxonate that is the conjugate base of D-lyxonic acid, obtained by the deprotonation of the carboxy group. It is a conjugate base of a D-lyxonic acid. It is an enantiomer of a L-lyxonate.
5188708	-0.18590327 4.456808 -4.5432587 -3.976046 -3.962844 0.23020656 -2.5513332 6.0929165 -0.54254717 -2.5804164 1.3744407 -10.160093 7.875245 18.222841 2.4029124 -6.4882946 8.149822 1.0649979 -13.6997 4.0424166 -4.7087145 -5.943734 -1.0194424 -12.991222 -2.7845497 -0.58712333 2.2180164 10.007424 -7.4439173 -4.7941923 -1.8846262 -1.5928624 5.2446046 9.22742 5.434814 11.025938 0.8969579 6.3565264 0.95886403 0.51176137 2.4414716 -4.413028 -2.3053093 -12.703509 -4.059763 1.0739858 5.091772 -1.4885336 4.968348 6.2124248 5.0900064 -3.7080662 4.3126144 12.90062 0.985919 -3.985606 -2.2309313 -10.19322 -5.698254 -0.65029675 -3.9213269 -3.967513 -1.0356842 11.54973 -0.5952801 3.1019056 -2.3649235 6.351059 0.6854116 1.7424479 5.5386376 -1.32329 -9.343985 -7.66847 -3.4494386 -2.6983263 -6.100956 9.690082 12.27154 11.044894 1.7364702 -6.0025377 4.21042 5.9266815 -1.6572523 1.24938 2.606276 0.7358564 8.492131 -5.519649 -5.470616 3.9074767 5.4992857 -1.9217476 -0.5127362 8.18123 1.2958783 0.86723346 -2.3240633 2.1889153 1.6578029 -10.549469 -13.978237 -4.1798673 1.3015391 2.2226584 7.254726 -1.6285386 -1.1386652 1.2347076 -1.4784789 -1.0832477 -11.607432 -7.712327 3.4093788 -5.5767307 6.2197886 -0.095121965 3.5797887 13.602819 8.740389 -0.15438464 -11.049017 -4.5125318 9.04989 -11.564167 13.657548 -0.6046311 2.2225826 8.2264595 14.03721 -3.586067 -16.009676 5.9341774 17.908329 3.3443437 1.6387341 -0.738575 16.974901 15.043011 -7.563895 -3.7804537 -4.1997476 7.2298536 9.707052 -11.071004 -2.242498 5.0174723 -9.9508705 4.895943 2.9909854 0.66825294 -27.6105 0.23416819 -2.5365353 -5.6849856 12.5593405 6.9119263 6.1507077 -11.197784 -7.301274 6.460424 -7.1417723 -8.220626 8.469421 -6.597185 8.639871 9.458634 -2.739871 1.18475 -2.3024864 3.2608867 7.3555746 -1.9274137 -0.2391113 -1.4066803 8.180349 6.073525 -0.37852496 0.65560985 7.2127023 -3.5992713 -4.767524 -4.569194 8.817528 -9.573864 -9.576835 7.83089 4.2379384 1.4069542 10.027309 9.095335 -2.2078457 -1.3660823 -4.5917797 -0.58186597 1.1530222 -5.9849687 -0.2255649 -2.525732 -1.0364686 -9.666676 4.3776975 5.3701234 -6.1382422 2.8253815 3.2568555 -4.2611885 7.8253813 4.2779655 -2.317892 11.866043 8.3984 -0.68236744 10.713755 -1.4120157 0.32855046 2.4191127 1.9775608 -0.41888607 -1.7273177 -6.2642465 -10.425516 4.2287397 -16.760735 -3.3517227 7.3381186 -8.864271 2.906324 -9.128373 1.6503472 5.8615756 0.91731626 -8.69083 2.177194 0.2789145 5.4403048 -2.443784 3.641789 2.6627426 4.8135304 -6.847288 -4.127143 -2.160202 -0.21050233 -4.0351644 8.193769 2.6232173 -0.73986673 3.7482638 7.35842 3.011526 1.0238731 0.6129749 -3.1550708 -2.2347596 9.005002 -10.510899 1.6147978 -10.649077 2.3560185 -7.712388 -10.406786 2.9494224 -9.584414 7.5015807 2.682569 -0.09652911 4.0838976 2.996973 2.9368675 -0.92279214 7.0769515 10.67276 4.3987536 -5.7509327 2.4229302 8.586485 3.2587934 -5.4575415 -11.212431 -4.3510466 -7.351571 4.6190658 7.083762 -4.7633967 4.150544 0.7694896 8.718484 -4.5304694 3.8980715 2.7764978 10.07639 -4.4993396 1.371247 -5.28439 3.2739856 1.8127995 2.055809 4.3314486	2,5-bis(5-carboxy-3-ethyl-4-methylpyrrol-2-ylmethyl)-3,4-diethylpyrrole is a polyalkyl-substituted tripyrrane dicarboxylic acid, a precursor of a porphyrin system. It is a tripyrrane and a dicarboxylic acid.
21671	2.5017219 1.7091497 -2.3089044 -1.4292836 -2.2525399 -0.44393936 -3.405623 -0.35669678 -0.40288627 2.2964547 0.91305315 -2.4386969 0.66394556 6.766631 0.83663666 0.16603222 2.2928817 -1.8673953 -2.2122042 3.1030374 -3.8764563 -2.1272712 -3.7436411 -1.2124945 -2.9719946 0.83865297 0.10363545 6.4327846 -0.79090226 -2.3003056 1.1270014 -0.0042252094 -1.1736591 3.0389566 4.768351 0.4496011 0.38743103 0.5483732 -3.1622488 0.5832143 -1.2611167 1.0475501 4.701507 -0.3044365 -1.2089916 -3.1091123 2.6923668 -1.4369515 0.14726628 2.490693 3.168594 -1.6585187 1.6127993 0.039739653 0.65450096 1.5700603 1.3807153 1.1485457 -0.37735024 -0.3940805 1.4940513 -3.2874365 -0.29394108 4.1785274 -1.3783832 -0.38205376 0.5085324 2.0386617 0.10252288 -0.77265084 -0.7489166 2.90324 -2.3388066 -2.847508 0.87736696 -1.7063775 -0.8360896 3.5747526 2.6575618 2.903664 -1.0542843 0.20952782 1.0203203 3.3966272 1.3497308 -2.917655 1.6377848 -2.6425214 6.706171 -3.1025186 -0.843109 -1.0326362 -1.046627 0.83945465 -1.0330744 3.216365 -1.0996954 1.4968594 -2.2866552 0.35779133 -0.032387927 -4.6525455 -2.532413 0.3051498 2.2735112 0.1353086 -2.3738241 -2.0926433 -1.5221374 1.5162768 -1.9571531 -0.7008966 -0.80940837 -0.3267635 1.8734772 -1.9092813 0.87264574 0.28499508 2.2268329 2.6328752 0.5556288 1.0501603 -0.33924592 0.43474355 2.38082 -4.444082 3.9849792 1.4695963 -0.9239038 3.0233724 3.6243393 0.74474823 -4.9229355 0.28669333 2.782588 0.43455845 0.9564767 2.3466825 2.889109 2.8635807 -2.1147535 -0.20850961 -1.7501209 1.5946391 0.15340832 -3.163429 -1.4250419 1.5300825 -2.7118568 0.26546913 -2.276382 -2.3554246 -4.0043063 2.2150407 1.4260464 -2.5421512 1.0489783 2.1980176 0.96253645 -2.1967282 -1.5252573 0.072435334 -2.593871 -2.3407133 -2.5973759 -0.7529907 1.0326127 0.84390664 0.044478357 -1.4380195 -1.3348155 1.5108846 0.39845127 0.93058467 -1.3468063 -1.8187708 -1.0904448 3.7130187 -0.9371614 -0.19670606 1.0189259 2.482519 -0.55536926 -0.18910766 2.0251067 -0.8652351 -1.2447449 1.3263655 -0.025961984 2.135186 2.3775215 1.9943771 1.4539566 -2.4259312 0.22118884 -0.5377021 0.79470503 -0.3216262 1.1546911 1.4831716 1.9173412 -0.79479176 2.2335978 2.9077606 0.08441896 1.7263474 1.2638915 -1.7279413 0.7713384 1.8794892 1.3412232 -0.9441683 -1.8895805 -0.03784105 0.016400268 1.7761359 0.54829717 -0.23448378 -1.0664066 -0.7511467 1.6776652 -2.6636465 -1.3408338 -0.32055223 -0.9676906 -2.4100711 -0.3526302 -0.06188802 -0.9607523 1.310297 0.5543021 0.10569233 2.408437 -2.2054415 2.8495765 0.5476377 0.84760904 0.64512837 1.4562086 -2.5044212 -2.5567715 -0.6061797 -0.23212197 0.49343237 -1.5276009 -0.13134496 0.06461032 1.1768154 -1.1564151 -2.5928223 0.484479 1.7353396 1.1293901 0.900756 -0.3527553 1.9235215 2.492412 -1.1853945 0.7038621 0.27088356 -2.533003 1.8558009 -3.621509 -0.18185131 -3.4329026 -0.6580919 0.990474 -0.66633725 0.5622616 1.2697725 -0.46648827 -1.1499557 -1.9737877 2.1957054 1.5409878 -3.6757004 1.2869889 0.8515469 -0.65656805 -2.561806 -4.5195937 -0.24462739 -1.1889974 1.9090431 1.232762 -3.228329 -3.794279 0.3228012 1.7827048 1.1191713 0.33401042 0.12421422 4.412006 -1.7292197 -2.2623024 -5.5044622 -0.39467633 -0.8421819 -1.8337406 2.2032673	1-methyl-4-(propan-2-yl)cyclohex-1-ene is a monoterpene that is cyclohexene carrying methyl and isopropyl substituents at positions 1 and 4 respectively. It is a monoterpene and a cycloalkene. It derives from a hydride of a p-menthane.
132862	-0.43782482 2.446537 -2.6851249 -3.147666 0.9144419 -3.444576 -1.2617817 2.6595845 -3.580903 3.016425 2.7342892 -6.459455 0.9866079 -2.7854655 -0.8012481 -2.9269445 -0.82707906 -1.2687879 -6.6552315 2.5919483 -3.5287666 -3.102021 -2.1748717 -4.863544 -1.3747655 2.6724434 1.0292497 1.9102262 -3.1495123 -5.2266455 -0.5743454 -0.62506634 0.7238528 4.529211 2.2329671 2.3571486 -2.8100836 4.1543474 0.95123166 4.616163 -2.969558 -0.17947847 -2.246746 -0.32826668 -5.1111794 0.33322436 -0.64035386 0.16903192 -2.6051998 2.9411926 2.349128 1.0014892 0.3506745 1.9060727 2.9418306 -0.59859586 0.81126034 0.11408721 -0.6436526 -2.6638691 0.5469574 -3.0935578 4.1127863 3.743974 -2.0343823 2.3692582 2.2638342 1.6902051 -1.7477793 1.5069616 1.8562956 2.1677482 -5.200222 0.6705882 -2.2295115 -0.82212615 -1.5806594 -0.0805431 0.88617516 3.977146 -4.250633 -2.8779104 -2.749695 4.2680955 1.9636655 -2.3034093 0.018881325 2.2238274 3.6341777 -0.21384498 -1.1578004 1.2820525 -0.810774 2.7840085 -0.33294544 0.15813431 0.5814588 -2.448714 -0.33844584 2.0168123 2.7269895 1.9690968 -2.182709 -0.9330839 -0.5167756 -0.93362916 0.48045957 0.4093882 -0.6464324 3.251389 -3.265389 0.025144182 -3.9497035 -0.03229321 1.5222571 -1.6174105 2.1139994 1.852091 0.5315049 4.2884784 1.7580571 -0.56487894 -3.0491555 -0.32149804 0.503668 -2.8687396 4.44583 4.5119243 -0.2628131 1.6915121 5.6270866 -0.87163776 -1.7115974 3.0632622 1.8615199 -2.1318457 -1.4961301 0.27745992 6.828832 -0.5870601 -0.89728975 -1.0080582 1.2480404 2.6144574 5.4829316 -5.4083934 -2.8383348 4.6135817 -4.349503 0.9615494 1.8291385 -0.89012283 -1.4806839 1.4904779 -0.49368265 0.9383658 4.57726 3.3207808 3.3355896 -1.0639205 -3.9501028 -0.6737951 -1.9025017 -2.802353 2.7752206 -3.1911623 5.9060764 3.1841428 -2.2404976 -0.43634966 -1.31341 2.44817 1.2333022 0.24777298 0.39404628 -1.4860922 6.95356 3.5779922 -5.4025793 -6.8139524 3.1279163 -1.644029 -3.007416 -0.3075578 3.840277 3.2156959 -1.943041 -1.1654114 2.9589329 2.2977557 4.636499 4.2206855 0.5945891 -1.7101673 -2.9382818 1.4991109 1.3301293 1.6137661 1.94859 -1.4546791 -3.908155 -2.7691936 1.1587288 2.23493 -0.1906075 -1.9400113 2.0421011 1.0018756 2.7500257 2.0763671 -0.46040967 2.1750538 1.1209011 -1.3033524 2.308059 1.600554 -3.073604 0.73569643 2.886906 -0.0042597563 -0.8264336 1.1570877 -2.581925 1.9303106 -6.605429 1.3940406 -2.2229846 -0.6724193 -3.319555 2.718561 -1.2260739 2.6091437 -4.1907473 -2.6043723 0.70143837 2.1752326 2.6143146 -0.7456991 0.24543265 -0.8989623 2.0476317 0.30010408 0.49896958 0.32819086 -0.26258475 -2.1621091 0.95416945 -2.0111005 -1.3599219 2.1781478 4.1007423 1.0892681 -0.32237485 2.755886 -1.7480112 1.6844125 3.5042021 -4.0159006 0.5626703 -1.0083624 0.6354927 -3.9691765 -1.1257325 -1.4911088 1.7617129 0.5785708 3.1619 2.835733 3.473603 -1.4895836 -3.4779973 0.061839312 3.0073478 2.351454 2.7864861 -1.4810196 -0.88283646 -0.14136584 0.4152031 -1.1093167 -3.3464887 -2.1261024 -0.29541755 -0.23134935 4.5696454 -1.2338655 1.3183702 0.6687637 1.7030036 -0.9829777 5.4834013 -1.9627262 1.8474553 -0.86434734 -0.13917425 -4.441806 1.7378469 2.262338 3.118434 2.421939	N(omega)-methyl-L-arginine is a L-arginine derivative with a N(omega)-methyl substituent. It is a member of guanidines, a non-proteinogenic L-alpha-amino acid and a L-arginine derivative. It is a conjugate acid of a N(omega)-methyl-L-argininate. It is a tautomer of a N(omega)-methyl-L-arginine zwitterion.
56927823	-0.48528954 3.0526242 1.1570444 -3.6964693 4.1927004 -3.9587014 -4.8062634 4.5798693 -4.083561 2.1076925 4.8136845 -6.547333 1.8683764 3.3021903 2.0333953 -2.7920635 -0.1169541 4.5098295 -8.487369 1.5613632 -5.8569336 -2.882456 -0.67960477 -9.814984 -0.91751504 3.7140334 -0.6137096 7.977031 -5.5509276 -3.3273706 -0.71282536 -3.3983278 1.2748742 3.070318 3.1205933 4.1944942 -1.4566275 9.46294 -1.9764658 2.4972746 -1.7863879 -5.234865 -0.07340215 -3.6153376 -4.2475195 -1.6225404 3.6446927 0.44248003 0.34019628 5.552956 6.2601027 1.2935686 5.6236353 3.5312738 0.5313585 -5.95139 -0.7223391 -4.5533624 -2.552043 -1.9088087 -2.8824604 -4.1986947 -0.2757035 5.967524 3.1367857 1.2364028 -2.8118513 -2.5652626 2.009803 0.38872695 -0.30158326 0.3457401 -2.292286 2.401016 -2.2463298 0.5693189 -3.3656754 5.890228 3.3787296 5.9169765 -1.1181943 -1.3944594 1.4505422 3.1626272 -1.1440741 -0.15045778 4.4022613 0.75920236 8.9712925 -2.2227018 0.2735484 2.5094118 1.6216778 -1.5959014 0.40279138 -0.58358973 0.26996046 -0.16719408 -0.9617827 2.9934688 0.22218087 1.4925146 -5.4822984 -2.1613145 -1.0954754 2.7596803 4.4566593 -4.148227 2.0601463 6.152324 -2.5282123 -1.4123187 -6.392378 -0.06994671 5.805846 -3.061274 3.2087026 1.1621519 4.0081778 7.919163 7.940085 0.6926331 -7.8250766 -0.6568872 5.9168596 -11.506174 6.3903847 7.0768 1.9208307 4.778186 10.092444 -4.2827077 -5.42718 3.2546074 7.2823505 2.042786 1.1622641 -2.083759 7.5024023 4.5965133 -6.4246707 0.70960087 0.70650923 4.9174385 9.90326 -9.619825 -1.6001458 5.5335917 -8.040837 3.973925 6.1440277 0.66772914 -10.237445 0.48847383 -3.4112475 1.9594724 6.403528 4.642477 8.10182 -4.282289 -4.9303203 1.7956388 -4.5577874 -6.594324 8.163327 -3.1431322 4.947142 6.155439 -3.9281285 3.184737 1.590475 4.474505 2.1155915 -2.165477 1.2825243 -2.8253284 7.031252 1.8261657 -7.3042297 -7.631183 6.002491 0.8575424 -3.358478 -1.6496923 6.724706 0.3292595 -4.317987 2.8190174 1.899356 4.407114 6.177228 5.980132 -3.0966978 -0.076841116 -4.7982035 0.5375763 0.55918443 2.963491 1.9382286 0.03719354 -3.2738528 -6.432429 3.3701224 1.8287338 -0.6802313 -2.51158 -0.70060605 -0.24138698 2.6225002 2.8353584 -4.9321494 3.6936707 3.6497347 -5.3124847 3.0569594 0.12695265 -5.0105624 1.6132516 2.520033 -3.8505387 0.0133242905 -1.1357181 -5.811157 -0.05241189 -12.850211 0.5176958 0.24911895 -2.9159832 -1.2914921 0.7708835 -0.76698697 4.747457 -0.7761297 -3.6376262 -1.0103691 0.04979322 6.368998 0.63079196 0.0126452595 2.1964986 2.679155 -4.048794 0.4062418 -2.3792362 2.0469217 -0.562633 2.7524652 0.25041318 -3.508949 6.3699727 3.258876 2.2641277 2.2737865 0.86081976 -3.2906892 -1.7869979 4.030502 -9.509216 -1.4297472 -5.6536074 1.3536779 -3.4087727 -3.8113465 -1.0003452 -0.3074715 0.03122117 -0.21886368 -2.553245 4.025354 1.0315467 -1.3984882 -2.4620492 1.0951151 5.305616 7.5294814 1.5446985 1.0565358 -0.5024785 2.784785 -3.1053505 -4.015512 -6.8826065 -6.86317 1.4625692 7.241779 -1.6872667 3.1088479 -0.79150784 6.685944 1.4823089 4.739813 3.258275 6.8656135 -2.367517 3.880295 -4.6977344 2.00826 -0.2683913 2.8159184 4.6118793	5-nonyloxytryptaminium(1+) is an organic cation that is the conjugate acid of 5-nonyloxytryptamine, arising from selective protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 5-nonyloxytryptamine.
46878375	2.5819066 6.53994 1.7256382 -6.292809 -1.7975659 -6.304729 -4.752121 3.662531 -6.587866 4.4658694 7.8170295 -7.121139 1.5788165 0.3470254 -0.20273656 -3.75706 0.94832575 3.2858047 -10.174362 1.5551827 -5.076085 -4.21327 -0.9915423 -9.77176 -3.8332148 6.158879 2.5719347 8.586413 -4.8177347 -6.7129908 -0.19111484 -6.0823393 -2.013752 5.7120366 9.004779 5.88887 -1.8307114 9.115049 -2.6586099 6.597886 -1.3044813 -7.549688 -0.6115103 -1.5273958 -8.2609005 2.2523315 -1.2262192 2.4577098 -2.4904163 5.078502 7.2863097 3.6986287 6.0230613 5.7467437 3.7275581 -4.1963563 1.7414888 0.2610358 -0.259297 -3.775557 -0.20079008 -9.312132 1.2488765 9.941504 3.0680397 0.53444725 2.118051 -1.1843519 2.7552013 -4.99347 2.9805112 0.6891905 -5.133254 2.1883693 -3.2806318 1.9482927 -2.8803115 5.179881 2.0997427 1.9540149 -5.098683 -2.0053842 1.5912037 6.864259 2.0802639 -2.2614987 0.7837661 2.403455 8.929111 -4.6303043 1.4101781 2.7110047 4.5704904 -1.4493632 -0.22660555 1.5019208 -0.033987083 0.6520025 1.2588681 3.7801223 4.885228 1.845018 -5.127486 -2.922849 -5.8925304 3.3582733 -1.3112661 2.1813633 2.9886024 6.1560407 -4.7850313 0.9076267 -8.950309 -2.8145761 0.79220754 -0.040837765 -4.2984877 4.5378814 5.8074503 8.2623415 10.976553 1.9871902 -2.192016 0.55369097 4.656418 -12.436355 7.1375303 10.971731 -2.9460912 5.7098575 9.1625185 -4.7520175 -4.1873198 2.2039537 6.7681475 -3.598426 2.3737636 0.38326633 12.229632 0.764807 -3.742996 0.51062894 1.7980188 5.639963 8.5287695 -13.007748 -2.959627 7.457403 -5.6581736 0.53038013 0.13612637 -1.0369086 -9.234165 2.353571 -2.0937686 1.3388233 3.1804981 8.095881 11.686008 -1.6958542 -9.367322 4.311794 -2.016268 -6.329031 6.6826844 0.07373336 4.3436527 6.4622235 -3.3868787 6.042823 0.9832779 8.6709795 -0.8207906 1.015341 -2.1509323 0.8314139 11.243126 5.169441 -6.8879256 -9.64387 0.8274211 1.3873856 -5.9692054 1.7530221 6.418442 2.536395 -2.950949 -0.27213508 4.823625 7.4871435 3.0429769 10.869204 -1.0307877 -1.8782941 0.594912 3.5557823 3.6052802 4.5394664 3.7671 0.3060562 -2.5517585 1.2658575 3.0253015 2.0585272 3.2244759 -4.7259145 0.1096903 -1.8784108 2.7697577 -0.3403653 -1.7443126 0.31617263 4.3699665 -6.709528 1.7714553 -1.4502757 -2.9701188 -4.1398745 6.2234187 -3.4380891 -2.7725143 5.6773353 -3.8356717 4.256855 -14.354482 2.4590356 -5.3016863 0.29919368 -5.691432 5.8342333 1.7362707 1.5892313 -2.7483099 -3.9744563 3.7338665 -1.9506096 8.646218 -1.8267788 -5.776221 -2.9910703 -1.0877211 -1.9763203 2.0585232 -3.0532813 4.1267858 3.3865583 -1.3837318 -0.7629129 -4.1089287 7.6028433 7.4448977 1.0948315 -0.8586636 4.0899982 2.173175 -3.926607 7.5205417 -3.2308085 -6.4091945 -3.5293803 4.2627587 -4.6747403 -1.8576485 -3.4589705 3.1161566 2.7097523 4.0418134 -3.7226484 7.5995064 -3.504278 -2.8211834 -2.429825 0.22931522 2.477481 1.7182387 10.2352295 -0.8014097 -0.7901195 5.1038475 -3.1797485 -5.469098 3.1366427 -2.0466952 0.4795793 8.627935 4.5286403 -0.10618015 -2.2774773 6.671361 5.329137 6.7856016 2.3165247 6.1557755 -3.3896115 1.5449581 -5.116273 1.4916145 0.91378736 2.9920948 2.8845272	7(S),8(S)-DiHODE(1-) is conjugate base of 7(S),8(S)-DiHODE arising from deprotonation of the carboxylic acid function. It is a hydroxy monocarboxylic acid anion and an octadecanoid anion. It is a conjugate base of a 7(S),8(S)-DiHODE.
52925132	6.3842344 16.229784 2.338701 -6.214145 -0.2600566 -10.26067 -8.891579 2.9162717 -11.157502 10.819729 18.88182 -7.7597246 4.9577684 2.875796 2.2216012 -3.5886512 8.127467 8.473792 -19.306726 5.8234735 -2.5785828 -2.9654696 -1.2273402 -11.173825 -9.868368 5.9716706 1.5072972 16.060791 -7.14903 -8.953686 0.46051058 -7.101655 -6.7227364 6.451269 20.405857 9.608099 0.37509632 13.859221 -0.913937 5.0384197 1.6835726 -10.107978 -5.2243676 -4.7373405 -13.153589 4.028931 0.9124484 3.5262237 -3.9233649 6.613021 13.392361 7.3575273 10.302901 7.954311 5.6408205 -8.431083 -1.5219586 1.5023025 -2.3120673 -8.7829685 0.36733153 -13.185374 2.7298303 18.15924 2.7336621 1.6497458 4.8961663 -1.6000011 8.407665 -10.679905 6.0189033 -0.204912 -8.55817 3.4271228 -1.9029717 6.1653304 -7.6386313 13.794115 6.917973 5.8788176 -6.0208735 0.8962405 3.409071 14.154661 2.5978365 -1.5456015 1.2032348 2.0983887 17.930243 -12.534242 1.4328746 3.0679781 10.892807 -4.0999255 -5.6683784 -0.68350005 2.0495334 -0.7460055 4.8854027 6.122442 8.317385 3.5139055 -8.166777 -2.404264 -10.925807 5.23927 0.22708242 0.09760858 6.3536844 12.437903 -7.9377627 -1.1666988 -16.648373 -5.951446 1.6988527 3.7710211 -12.584012 9.550138 9.595466 11.064873 19.71765 0.6740949 -0.3633387 1.5632492 13.881079 -27.062944 16.653994 20.304604 -7.1345177 17.826216 14.443854 -9.584128 -7.7821455 7.056969 15.174216 -5.420584 5.4357443 1.0440682 18.038498 8.531211 -3.718233 -1.1967143 2.966315 6.976756 15.331614 -22.133814 -4.682221 18.517584 -14.128356 -0.14710543 2.2443552 -0.84355235 -15.3635645 2.580649 -4.711367 4.901594 4.0625386 15.5658045 21.746061 -6.412691 -16.10151 6.882896 -5.9971066 -6.7494607 14.545497 0.012421601 8.076202 13.431883 -7.0336366 7.6436067 2.9387493 11.498174 1.4585702 2.8534768 -0.7193705 1.6097007 19.900375 5.3350863 -8.143678 -7.219351 -0.550069 3.8972745 -6.930616 -1.4154264 11.886434 3.6391795 -2.6440256 -2.4908626 6.3469124 7.9953513 3.8890896 16.177107 2.5677595 -2.77238 3.2957094 8.491947 9.147487 5.4835057 5.403921 3.5925817 -2.9979396 0.8545775 5.161751 2.0512037 7.398682 -5.113618 -0.1264044 -6.647971 3.834847 -0.78472 -4.7462497 2.7944586 8.97838 -12.02868 3.012155 -2.1906137 2.2745543 -8.308218 10.94305 -5.33909 -6.252927 11.820749 -8.089852 6.177793 -23.697315 4.2844973 -13.079895 -1.8364851 -5.7554045 6.344104 8.09038 4.9825945 -2.090756 -8.440262 4.153759 1.1014321 17.080276 -4.4825006 -12.470817 -9.623196 -1.8406018 -0.368802 3.7330954 -4.5549207 3.3748913 5.302349 -4.3914323 0.20157178 -3.3808856 17.254057 12.559888 3.4866006 -0.21195316 1.5097067 6.030081 -6.8987646 12.173156 -8.13522 -11.722859 -6.4180236 7.4969225 -6.8015933 -4.918902 -7.2528596 7.062117 0.66029346 10.08065 -4.7074413 11.586853 -5.149959 -6.6973557 -0.14924958 0.9762013 -0.92110145 2.2331707 20.93585 -1.8663049 -2.9705584 11.047893 -3.9976459 -6.178002 5.752575 -6.850454 2.896066 12.247172 7.7343984 3.2093704 -7.8422184 9.485118 8.073236 6.715319 0.25821698 9.493604 -3.698583 7.9799657 -3.1169796 -0.03239821 2.598908 1.0784757 4.1811876	Lysophosphatidylethanolamine (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl. It has a role as a metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 22:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
37768	-0.93183625 11.649366 1.0424759 0.0059933513 3.455387 -24.496225 -1.4509746 1.5435339 10.160694 6.20321 -1.7014747 -8.847008 -12.393004 6.3614936 1.8127003 -1.2029806 5.735041 -9.138823 -31.128122 14.584812 -9.368247 -19.1428 -13.941344 -7.698357 -11.564013 6.813511 2.1040585 7.634529 0.8779069 -7.181725 3.2132428 -2.026702 4.3687534 13.702276 21.658642 -1.1971647 -8.895243 12.591908 0.32783872 2.1922736 -14.149492 2.9746766 -2.197529 2.9887512 -7.9116235 -0.021288678 -2.9266744 9.104759 -3.1508827 24.979706 7.1065717 -3.6844325 10.897361 1.5513147 16.572542 0.43981975 -2.4121633 10.7051115 -5.364804 -6.0655355 2.8131666 -8.38374 5.934962 9.790028 -8.532925 0.16636245 5.6958675 7.1548862 -3.4234886 -6.76418 1.2421976 9.27462 -14.583704 4.103841 -0.64431536 -7.4332194 -18.676086 14.222454 1.8735988 6.500959 -14.463592 -9.70473 -6.0701785 7.2451386 7.0596924 -5.3175735 10.5285845 3.9013422 13.726314 -4.9749885 -1.5117829 -0.5885976 -3.823222 4.9077477 -4.4706125 -4.6807175 7.5257144 1.1514856 -0.118359536 -1.9703734 13.720733 0.98582274 -15.902704 -1.1076275 13.548876 2.5902784 -0.722445 1.9391139 0.92048866 7.5424137 -10.649025 4.905152 2.9902039 -0.80004054 19.403961 -13.474607 -2.1991196 7.125942 12.614771 10.958821 10.984257 3.1663482 -18.42683 -3.1178198 6.4008517 -22.886616 21.844746 10.9619465 -15.550063 9.488186 5.680021 3.6259353 -13.574236 20.32629 27.174383 2.9091365 5.4990234 -3.8763635 18.52033 14.128552 -7.7823987 -0.96698844 5.0897756 6.2514596 25.625923 -8.271903 -11.497346 23.054775 -17.900331 3.930005 12.547054 6.135347 -8.580732 4.050213 -2.2394955 8.328834 26.348965 12.335406 21.342127 -6.1107526 -21.896343 -0.4477864 -11.977006 -1.4888058 6.429232 -5.1765895 34.91319 8.777828 -11.616596 -1.770882 7.0887766 12.914367 10.11254 -4.4935026 -1.973061 -0.014092341 15.808247 14.832641 -6.88385 -6.6242456 -11.2225485 1.9943006 -11.907266 -1.9047277 6.028845 -2.5942218 5.9784007 -12.693573 7.254176 0.24799423 9.943271 8.085998 2.2225263 5.405571 -1.834887 10.56635 0.6290564 3.0616555 2.6363564 1.510935 -0.25569856 -4.4819746 8.481991 14.025544 8.146614 -1.4164412 -3.1208987 2.5774395 0.6743472 10.007969 3.479925 -1.4341449 -8.316368 -4.323562 -5.3872843 11.3859825 -3.449992 -1.0310154 4.192059 -7.6248693 -2.1366851 -3.3303194 0.47311312 12.538537 -8.757959 -13.635111 -15.087584 0.6207514 3.0536392 7.3274174 -0.31465197 3.718202 1.3186074 3.4736972 -1.8401867 4.4084945 15.616457 -0.59382427 -12.415902 -6.305097 -4.396498 -2.530681 -0.15407696 0.1026406 10.123322 0.87573457 0.2896423 -8.196945 -2.5019684 -2.1618383 5.8897467 3.3167439 -7.87373 10.345232 6.952066 10.546816 1.7151301 -21.780684 -4.5026293 5.1200137 -7.3699036 -7.161492 1.4699688 -2.8734338 5.4044704 -5.5037746 11.283981 7.474306 13.073819 -1.6752146 -0.7119729 2.1775417 1.0549874 -1.5570384 19.360605 14.749774 -1.7322836 -10.096054 6.7567067 7.0809813 1.8362912 -8.514264 2.9663634 0.010255374 12.716786 -12.825653 -6.665557 -2.9265444 12.207746 2.358416 6.674586 -9.998258 21.553299 -2.37581 4.0966344 -19.877775 -0.6079124 -3.82913 7.8655114 5.272715	Amikacin is an amino cyclitol glycoside that is kanamycin A acylated at the N-1 position by a 4-amino-2-hydroxybutyryl group. It has a role as an antimicrobial agent, an antibacterial drug and a nephrotoxin. It is an alpha-D-glucoside, an aminoglycoside, a carboxamide and an amino cyclitol glycoside. It derives from a kanamycin A. It is a conjugate base of an amikacin(4+).
121232635	6.106394 8.860871 4.2850785 -13.513452 8.998561 -10.60804 -3.999219 11.9902315 -10.1745 6.527485 13.488559 -17.335419 2.104189 -2.0825121 -2.5797684 -9.718735 -5.860696 8.983962 -20.960108 0.059610397 -12.723619 -11.632034 -1.9952469 -23.462702 -7.9034786 16.828495 0.37612733 16.48988 -11.666804 -13.652636 1.4672277 -10.519183 -2.4288423 11.590556 13.859185 12.967225 -9.758372 30.039185 -4.978016 13.842871 -6.6209955 -17.215996 -3.2153003 -5.211901 -21.284592 1.1233333 -1.4852748 4.3077292 -0.63964117 9.857278 16.079746 4.6576114 13.372318 8.578897 13.064613 -15.292864 4.4019966 -2.4245334 -1.4097953 -8.329703 -2.224135 -21.582352 6.7212925 23.75979 11.000241 2.6380641 -0.2559802 -4.236359 6.386482 -4.9325085 -1.7912147 -2.1657524 -10.486389 12.48415 -3.0964823 3.0404763 -5.9106064 9.93749 2.243532 4.90706 -13.443872 -4.078267 0.26516104 12.618239 3.2276313 -1.9071308 10.580522 7.666814 24.724491 -8.88291 2.0907876 12.130812 11.816191 -3.42738 -0.58724225 1.3625773 6.204622 -0.14780766 11.248548 16.149614 11.533089 11.192273 -8.293505 -1.1832737 -18.714329 7.683696 2.8428276 0.4735576 8.660797 21.167551 -13.029976 8.399233 -17.79923 -2.9180017 7.631105 2.1315477 -3.224962 7.163647 11.708228 17.840254 24.078598 6.891292 -17.945442 0.23823969 7.6155744 -33.01448 17.946539 24.238998 3.023446 14.573834 22.313593 -13.139422 -9.330239 9.6555195 13.623228 -3.2062085 10.274358 4.827964 28.550774 -1.5357044 -12.893932 2.847431 1.7853535 10.147688 24.697897 -28.844042 -6.91157 23.973806 -17.306046 2.7683027 8.627144 0.28281242 -17.036839 5.432151 -11.4366665 8.7541275 10.933051 21.975101 29.953074 -1.6845118 -17.97507 6.6733236 -14.679937 -15.354512 17.282516 0.5621779 11.804026 18.760944 -9.671109 15.169999 11.460085 21.52739 -1.2282677 1.7326498 -5.072785 -2.4243762 32.053627 11.635779 -23.101131 -27.650866 2.5923612 4.1134973 -10.158051 -1.0520828 15.245573 9.031394 -5.3840747 2.3646235 9.520251 17.335033 8.443596 26.80417 -6.2995677 -3.2056832 -1.4673889 1.8560356 0.14577317 13.830069 8.197297 2.6228278 -14.9511385 -3.449269 7.150754 6.7955265 6.1848497 -12.4471445 1.0576484 0.67688715 2.1609323 3.3636374 -8.083202 -3.4529958 7.936442 -15.884354 -2.794656 1.5097618 -13.5892105 0.7097676 19.060635 -6.9170637 -6.8945403 10.762469 -9.88455 7.0689583 -33.69525 0.20567137 -10.862206 -0.51542443 -10.846123 14.290615 1.2648604 5.5577126 -12.024676 -9.801776 3.9642708 0.2726866 21.964045 0.629439 -9.656642 2.6607718 -0.61912775 -5.1350713 7.771088 -7.234154 9.937069 6.336176 4.117996 -4.886076 -6.1299543 13.786955 9.585441 1.7401584 0.8720799 4.603214 1.7885494 -4.9774985 10.4860115 -14.826021 -13.139962 -9.488845 5.7026305 -11.078801 -1.6214212 -10.337427 15.488327 -0.60488474 1.7211139 -12.825699 15.7998905 -7.031392 -10.446942 -5.94457 5.2967477 2.8835373 5.731113 21.138222 -7.7219462 -10.841988 13.403456 -8.067432 -6.6765304 -4.583968 -7.695478 -3.3696322 18.071943 6.37046 4.9532733 -1.2321233 11.697284 8.395933 18.800539 6.1438327 12.605277 -3.5707233 9.04008 -16.208828 4.969962 4.036889 9.708721 11.682573	N-nonadecanoylsphinganine-1-phosphocholine is an N-acylsphinganine-1-phosphocholine in which the ceramide N-acyl group is specified as nonadecanoyl. It is a N-acylsphinganine-1-phosphocholine and a sphingomyelin 37:0. It derives from a nonadecanoic acid.
17435	0.4571974 6.701117 0.6486294 -1.8630375 0.34556887 -4.5521545 -4.2994895 -0.5636677 -3.338342 3.068117 8.786904 -5.374315 3.709439 5.280921 1.8701932 -1.8764573 1.1753818 -0.5164254 -8.567465 7.0803375 -2.9792037 0.18118154 -1.0927553 -4.343291 -3.9146001 -1.5169141 -1.7925888 6.352236 -2.3567622 -5.368019 -1.105425 -1.4338304 -1.5377821 4.6782365 3.0465562 1.9464982 -0.33539337 3.909955 1.7559625 -0.040198304 -2.1903503 4.1464434 -0.26438534 -2.1423829 -3.5229037 -4.195844 4.630849 -3.5084786 -1.6872554 1.1236211 8.284759 -1.9570179 0.5707777 1.8981841 1.7145306 -1.9803152 -0.27748433 -3.0892842 -4.408533 -0.45779026 -2.5492678 -2.956409 0.4215788 8.51346 -0.1137374 2.1848419 -1.2266773 -0.92609334 0.8311438 2.4854436 -2.3479276 2.561512 -4.7357244 2.7312047 -1.5596632 1.1788247 -6.342599 4.5814357 0.9811237 5.612685 -1.4665084 -1.0911559 0.4189201 2.5791385 -2.2403018 -2.5120678 1.574815 -0.8557323 8.550402 -1.6704445 -1.917292 -2.0445592 1.5321867 3.6117933 -0.66787213 1.1526365 3.2247229 -1.4729694 0.38110334 -0.3492975 0.3512628 0.30023858 -2.400493 -1.0804639 -1.425209 1.1109493 2.0165339 -6.3467627 -1.4989659 6.814766 -2.7520607 -4.774606 -6.5986724 -0.76122844 1.3834947 0.6442035 0.7816505 1.739772 1.02054 0.3038426 1.4912709 -0.32631856 -4.3037205 -1.7619063 5.6800413 -7.718616 7.303693 3.4451058 1.1009221 3.9272714 5.693227 -0.75145286 -6.2966323 5.967957 3.5846403 1.1064503 -0.78436714 -0.47556394 2.5895836 3.189907 -1.7316743 2.1000097 -1.8488873 0.66310626 9.144985 -5.3504224 -0.75012964 3.6254807 -3.185626 2.782792 4.5922413 -1.9005051 -8.057841 2.4464092 -0.59298444 2.260702 0.92132545 3.1616926 4.623278 -6.244856 -5.5263906 -0.8329734 -5.1336656 -0.98185986 3.0794811 -3.063865 11.0895195 6.388573 -5.8930726 -0.072912335 2.4767516 1.8485209 2.9821997 2.6515076 1.8599408 -3.220357 8.012181 2.1432226 -4.247238 -2.4262457 3.5276625 1.8254524 -2.585306 -0.8792338 3.2070274 1.1922913 -5.886726 1.5627295 -0.123695575 -0.27043557 3.5182128 1.5099117 0.8420971 -4.4563384 -1.1271269 -1.4016778 3.2077856 -0.30668297 0.79788846 0.6136151 -1.3798689 -4.23011 2.5764897 4.3373017 2.4376526 -0.085282534 0.9265369 -0.019404054 4.69142 4.412276 -2.0136955 1.7502693 1.7191765 0.701967 1.4294662 4.046485 -3.9285295 4.506656 3.7546775 -0.22481357 1.0117785 -3.870644 -2.70627 0.22309297 -8.882518 0.8393619 2.7970755 -1.0400746 0.10601029 -1.1282824 5.613861 8.265085 -0.61221576 -3.7926366 -0.5943252 2.5900095 -0.2557426 -1.1369755 -0.92109156 -0.8117383 1.4918785 -1.1502284 1.5822544 -1.7265414 -1.6326252 -2.7992585 2.4617128 -2.5787642 -3.3750753 1.0419347 -0.36950412 2.6781893 4.682794 -3.1073487 -0.98037136 1.6005335 0.99820083 -3.4056168 -0.10081871 -1.3688011 -0.37928802 -1.1803393 -6.310212 -1.1509566 0.98088974 -1.1221441 -0.83235216 1.2349647 2.3824203 1.462226 1.4734504 -3.1266408 4.4172053 3.6998458 8.005011 -3.4790435 2.77696 0.47416353 2.8083203 -1.8413287 -3.6457465 -6.5506907 -7.7096834 5.7424793 4.441621 1.1447115 5.7003193 -2.1907318 0.81486857 -1.0486143 3.543821 1.6796305 4.703784 -3.8246088 3.6721494 -3.635386 -1.6850617 2.2009618 0.15748043 3.2095098	Phenthoate is an organic thiophosphate that is ethyl mandelate in which the hydroxy group has been replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and an ethyl ester.
9939965	5.769839 8.584644 4.0784125 -12.492241 8.559098 -10.096184 -3.773683 11.06948 -9.4260025 6.152604 12.914612 -16.160442 1.9851387 -1.4619675 -2.2631505 -9.191966 -5.373726 7.99952 -19.92819 0.3676764 -12.019047 -11.282584 -2.0684352 -21.455841 -7.6646442 15.463839 0.37215292 15.396597 -10.840307 -13.181828 1.240777 -9.897358 -2.40486 10.914996 13.047261 12.189639 -8.8158245 27.877035 -4.5421476 12.80278 -6.2929263 -15.667776 -3.1283379 -5.047795 -19.918911 1.2681571 -0.9474262 3.837273 -0.5430254 8.970852 15.147682 4.089222 12.570848 7.8248215 12.397672 -14.0426855 4.2188773 -2.2043009 -1.6692386 -7.9709 -1.8579882 -20.02348 6.7414384 22.010105 9.851898 2.6411705 0.099613294 -4.0870924 6.0199533 -4.5640054 -1.6413307 -1.6326971 -10.084251 11.437788 -2.8551412 2.9679267 -6.0238357 9.17243 2.1298344 4.8153596 -12.403976 -3.837652 0.13346162 11.681359 2.9334621 -1.9368408 10.030886 7.271818 23.064302 -8.0189085 1.6433505 11.024815 10.901287 -3.1266105 -0.7616665 1.7115372 6.0832944 -0.07685139 10.420306 14.7583 10.725356 10.359449 -7.6474752 -1.2024068 -17.362858 6.79794 2.444926 0.10724098 7.960987 19.855715 -12.438368 7.1899524 -16.77471 -2.7485733 7.3964477 2.3596563 -3.0815475 6.711598 10.834486 16.381163 22.375013 6.205283 -16.770185 0.28389505 7.115871 -30.949629 17.167734 22.845514 2.7070403 13.827977 20.662304 -11.885393 -9.002334 9.195488 12.8111925 -2.7387187 9.40596 4.3558235 26.856213 -1.1596134 -11.811114 2.5776033 1.6324657 9.501566 23.185171 -26.787865 -6.069185 22.35613 -16.148132 2.6326907 8.036036 0.34868205 -16.361689 5.0266495 -10.455055 8.077573 10.159827 20.49015 27.948143 -1.7970592 -16.809204 6.3721266 -13.812778 -14.308276 16.146915 0.15198712 11.190574 17.32737 -9.216113 14.074016 10.917564 20.423925 -0.9071355 1.7021885 -4.7252026 -2.268766 30.213003 11.114541 -21.11767 -25.70826 2.4427779 3.8685994 -9.609771 -1.1664653 14.235887 8.285284 -5.136927 2.329419 8.655755 15.9054785 8.166594 25.061075 -5.658255 -3.1553903 -1.2854722 1.6112494 0.25632146 12.749979 7.3074965 2.360186 -13.826528 -3.2916946 6.661386 6.418009 5.8797445 -11.009558 0.9348215 0.63380086 2.2568011 3.434083 -7.401939 -3.2878833 7.0593257 -14.436298 -2.7698195 1.7901893 -12.439915 0.8518667 17.810154 -6.3032346 -6.375671 9.98053 -9.181072 6.530538 -31.035603 -0.12012264 -10.155109 -0.41525915 -9.841819 12.980776 1.4530368 5.3130636 -11.1236315 -9.273921 4.000691 0.22211733 20.339956 0.45162806 -9.163371 2.2740545 -0.4162575 -4.4452944 7.268216 -6.8493767 9.523322 5.6286206 3.632997 -4.4015026 -5.5720286 12.624747 8.8327465 2.0415301 1.0603905 4.253806 1.652172 -4.570347 9.75892 -13.587393 -12.020155 -8.8278265 5.625772 -10.280261 -1.6472151 -9.699937 14.680332 -0.43925947 1.7099743 -11.634578 14.745455 -6.631755 -9.491375 -5.3222203 5.1831856 2.545381 5.876054 19.466309 -7.003871 -10.119528 12.261325 -7.297451 -5.9258204 -4.2419863 -7.1673236 -2.8173094 16.91808 5.7356544 4.7159405 -1.3141739 10.83673 7.4936543 17.726274 5.7606173 11.96819 -3.7921267 8.491128 -15.286231 3.8939006 4.1979604 9.057092 10.92794	N-hexadecanoylsphinganine-1-phosphocholine is a sphingomyelin 34:0 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphinganine respectively. It has a role as a human metabolite and a mouse metabolite. It is a sphingomyelin 34:0 and a N-acylsphinganine-1-phosphocholine. It derives from a hexadecanoic acid.
44263319	6.5524607 6.3229985 -3.1630218 -4.822377 -6.1492105 -5.164602 -5.297639 -0.6100451 -1.2162755 8.595054 9.333041 -11.69262 -1.9684291 13.930274 1.9122508 -0.6050842 10.763393 -3.482972 -9.345387 5.121707 -8.647004 -9.534779 -9.072794 -2.1143262 -10.657793 3.201452 0.6742691 19.511847 -1.3892056 -6.9434595 2.2135515 1.5153381 -3.6477199 7.8556786 14.929904 2.201865 -2.3687797 4.2447567 -6.667353 1.8245951 -5.3919344 -0.98851967 12.040054 -3.45623 -5.541582 -3.205184 3.9284813 -1.037681 -1.8747563 6.141644 6.938053 -3.6281915 5.231774 0.8732604 2.4141116 7.1437964 1.1793728 6.413297 -1.2215027 -1.83319 4.9662404 -10.796504 -1.8220464 13.6455345 -3.4480076 -0.36820883 4.215382 5.124188 3.1092954 -6.1401014 -5.5591583 3.5249925 -8.610409 -2.1751187 4.0094404 -5.2255435 -2.2070222 13.682829 5.4227486 6.486332 -4.407307 -0.9700706 -1.8734872 10.14175 4.257795 -7.6963744 4.673825 -5.6853304 17.156124 -6.1994348 3.8876123 -2.1716552 -3.6227942 0.6847248 -2.5149205 7.4035954 -1.849195 4.21765 -5.417976 -0.43218327 2.3559492 -10.230968 -8.5595455 0.8426907 4.322413 5.5362253 -9.018961 -7.0944858 -4.7369375 9.531804 -10.432684 3.2105002 0.8652423 -1.0738431 5.6557584 -6.001426 -1.4680252 -0.13962877 7.066463 11.669724 4.9663644 5.4873905 -3.9630935 -1.1349742 7.616227 -14.276043 12.047233 6.878252 -4.904789 7.6128426 7.152975 -0.14948356 -11.710646 1.8231075 8.335686 2.2327912 4.757396 4.5648093 12.592766 7.083937 -9.086451 0.7050355 0.4047731 6.9919105 0.6087119 -8.542447 -8.080455 6.2012553 -5.501959 -1.4848697 -6.1007967 -4.276255 -9.838148 5.2193427 5.85404 -4.7305365 4.214798 5.4373293 8.663072 -3.9622889 -5.991969 4.0019913 -6.2385564 -6.8756084 -11.897857 -0.92912287 8.203152 2.3402576 -4.182939 -3.3790705 -1.4053321 7.9518614 -0.5854356 2.4056087 -5.017121 -5.3919764 -0.97997206 9.423469 -5.995255 -2.5041986 -1.6910758 6.2779675 -6.91311 0.21710232 6.6265717 1.5891273 -3.7020092 2.3971455 3.3271866 6.1687093 8.093104 8.788815 5.8918037 -8.861987 3.1980884 0.9840332 8.331083 1.0355649 3.3490195 4.4924564 3.3658915 2.0793793 7.2751503 9.492921 4.4288583 4.8845606 5.731531 -0.7651007 3.1089137 6.014001 0.124319434 -2.4875782 -6.541531 -7.968996 1.7672789 1.5066831 1.1631104 -3.5098467 1.0981151 1.8942081 4.644811 -5.7627153 -5.6780944 0.49883568 -1.7508159 -7.455848 -3.656685 1.33298 -2.3805158 8.276351 -0.28053442 -0.76576865 3.5715306 -3.3537312 5.205792 1.8764395 5.1788387 -0.5037708 -0.7157209 -9.681773 -9.124991 -0.49078754 -3.9980202 2.0517907 -5.753294 0.93218845 -1.6599221 5.972117 -4.5558023 -4.292392 3.3197746 1.4252295 -1.5530291 3.430331 -0.4681136 7.6264343 6.340004 -3.1857896 1.0797273 2.5981474 -7.2858415 1.6781929 -5.922652 1.0896728 -4.357841 -2.429232 3.60823 -1.5397681 6.9906683 -1.4431729 -1.2840952 -4.9786053 -4.8469872 9.634668 8.520141 -0.39645806 -0.34499764 1.4122964 -1.1772559 -8.785923 -14.250296 -2.36771 -1.1875765 1.6827463 3.0295126 -6.737701 -13.02048 -1.357694 11.642534 5.673425 5.465232 0.090678714 14.26022 0.045399338 -5.8525825 -15.047414 0.6370214 -2.8148127 1.227766 7.065683	4alpha-formyl-4beta-methyl-5alpha-8-cholesten-3beta-ol is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying formyl and methyl substituents at position 4. It has a role as a human metabolite. It is a cholestanoid and a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid.
3084060	-2.2213645 3.5501435 -3.1373415 -3.3631728 -0.7735077 -6.0361295 -2.5110593 1.8897815 2.2178817 0.34598008 7.6941833 -8.3278675 0.81635207 11.899312 6.5015903 0.53676456 7.609078 2.1978004 -13.375589 3.8628879 -1.7857646 -9.177585 2.0097966 -5.077009 2.7717788 -1.3496543 0.9561106 10.280479 -2.8127341 -2.4311209 -0.85284686 -0.93502074 4.048556 4.64593 1.9988252 4.8156853 -0.62477076 2.3634367 1.3677945 -2.395409 -0.3904874 -1.0200766 -1.4047958 -9.241993 1.9833866 -1.3328155 7.915931 -3.522121 2.794427 8.162741 5.4289236 0.6191621 3.2295368 5.249621 -2.2622423 3.7745056 -7.6834555 -3.6013484 -2.5160656 -2.9851675 -4.434988 -2.762084 -1.741926 1.0677385 -2.1313229 -1.7715911 2.4078038 5.3332524 -4.1229362 7.860532 5.1225214 -2.6019144 -0.14325064 -0.64514744 -2.7206557 -6.346973 -6.933146 11.377143 10.249779 9.592096 -0.38388696 -5.425892 -1.104941 0.040245026 0.34912065 -0.43105415 -0.46271783 -4.0055285 10.122496 -3.9039114 -1.0963223 -4.4227705 -1.563968 0.07936355 1.7453746 3.5830107 2.4746354 2.0811887 -5.6202946 0.70205206 1.7046636 -8.835189 -10.825179 -2.3545122 6.893767 -0.31663972 -1.3690342 -1.2991583 1.4654435 -3.7219396 -4.860106 -2.777232 -1.2834857 -0.9812254 7.235091 -3.6424255 0.33015043 -3.7525008 2.6541686 8.562834 5.74381 0.6437128 -7.777883 -2.8644915 7.756317 -4.788817 6.003803 3.615052 -5.2084665 3.5459144 3.151953 1.4158794 -9.347813 -1.2453115 12.50105 6.7309113 -0.3630948 -3.24465 6.7714424 10.302125 -5.659449 -2.4698212 -3.5682533 5.152505 8.761116 -6.360756 -4.4318676 0.72237027 -8.441408 1.3691869 9.6878605 -2.7851415 -18.131697 3.892575 -3.4187436 3.0226784 9.100775 2.5884511 -2.7812788 -6.892657 -3.0940301 2.6051497 -2.167837 -3.0720513 7.78398 -5.702595 12.862725 4.4536586 -1.6884968 -6.1834397 -1.698666 1.7575806 6.4617834 -4.194424 -0.6730651 -0.75845736 4.364177 0.90564835 -2.6265686 5.3325887 3.1937099 -3.5306492 -9.172367 -4.698991 3.1314821 -4.664355 -5.5328717 5.575018 -0.036047295 1.3417652 2.8835359 2.7732744 1.6303794 0.9093616 -8.659371 -0.10368061 4.183597 -3.9946253 -1.3872286 -1.5462595 1.896692 -9.902442 3.681656 4.1742864 -0.7134781 -0.3847907 -0.8548473 -3.0629137 5.58037 1.299076 -0.15667056 9.387299 -0.32128614 -0.48725554 2.699437 -1.0354595 -0.9047492 5.26532 0.74891067 -3.7248926 1.4470081 -6.6321898 -3.0695467 1.7989594 -5.96021 -3.19037 6.14338 -3.727122 2.5146532 -6.9852276 5.680786 7.533192 2.4018934 -1.802734 -4.376043 -0.10267502 -2.2391508 -0.5713636 1.6292602 -4.679276 -0.9881278 -7.876853 -6.646944 -0.526592 3.900354 -2.7450783 2.7433624 -0.5565252 0.28957498 1.0357635 2.3343294 6.221828 2.569765 1.1790731 -2.2007842 -2.875184 2.7925985 -7.4509034 1.8897614 -4.4020553 0.41211778 -9.328615 -5.6971636 3.3374016 -5.064086 1.217194 3.7896404 2.2313156 1.3944677 3.5413895 4.486818 -0.75158966 -0.23977761 11.985163 9.088034 0.078804135 5.3214583 4.0072565 3.0376139 -2.3773625 -11.233973 -6.97845 -6.161833 5.3474174 8.8441 -8.197806 2.42463 -0.016207516 8.646501 2.5220845 -0.43978173 0.7144342 7.918148 -0.54001534 2.059147 -6.2755704 5.5356607 -1.990767 4.0732403 5.599578	Asperthecin is an anthraquinone pigment obtained from the mould Aspergillus nidulans. It has a role as a metabolite and a biological pigment.
75890	1.9664327 9.366905 -5.144122 -3.5337982 1.8046651 -4.87132 -7.8491178 3.4662254 -5.988888 5.8077097 9.441437 -8.397465 1.0057869 10.257121 6.742073 -4.4131026 0.34987265 -0.35969833 -10.397121 4.2937694 -5.6937723 -5.4140697 0.3514104 -4.927985 -3.3273187 -0.11419763 -3.2941284 3.844264 -0.063506424 -8.454372 -0.29936507 1.3408483 1.1430805 6.258821 3.5438087 4.95047 -1.7257035 5.5726147 1.7266303 -1.0526097 -1.9122761 0.31511 0.76347244 -3.4700289 -0.1649077 2.4748406 10.575526 -7.435811 -1.7310828 0.52459943 8.550964 -3.118195 6.117308 4.862055 0.70155555 0.52539223 -0.5434528 -4.894242 -7.004424 -0.19415677 0.82082355 -0.83908737 -0.05679009 2.1301484 -3.6850994 3.1675673 2.1499126 1.814518 -3.6904998 0.9876284 0.31489795 -1.674411 -3.1718645 0.57164806 -2.8788528 -3.2475145 -3.4542608 4.823633 12.437578 2.8636723 1.3661845 -5.831526 -0.8774965 1.368047 2.5511818 -0.7202364 1.0194218 0.8529755 5.7012606 -1.006244 -2.911088 -5.7180424 -1.4004438 -0.60432225 -0.5400603 3.1955175 2.663303 -2.2750697 -1.5151271 1.4379582 -2.4514701 -7.9338193 -3.4688673 -1.5970671 1.0456704 1.4570786 0.38710243 -4.9946046 2.9064052 1.1837218 -10.029881 -0.89452404 -7.0624104 -4.3778768 4.6011286 -1.4996287 -0.9032748 1.7979051 -0.89749444 7.355724 6.5725284 -3.8719628 -4.5773373 -3.4349663 9.561073 -8.471775 9.348645 7.3726034 -1.2637655 3.452955 3.098277 -4.1236897 -10.091339 2.4471273 4.970514 3.789426 1.1728408 -8.312035 2.8426456 3.0693433 -2.515375 -0.5903854 -1.6342468 3.8097157 9.010038 -2.5119252 -0.111304045 5.2324767 -6.7280493 0.019612685 7.3096457 -6.6809654 -10.993554 1.0837153 -2.6585016 -4.1368294 1.7756667 0.25815263 -0.059538618 -6.8807273 0.85509145 0.4887911 -8.822718 0.6979953 5.9828176 -3.6937537 9.534225 7.83359 -2.177778 -2.3770518 3.204139 0.8981314 7.464521 -0.42221835 6.76343 -3.544065 8.761155 1.8982999 -6.1707544 3.396684 5.3429656 -0.42061806 -6.2151775 -4.6566734 2.6569192 -0.30027592 -10.228134 7.1894064 -2.1273403 -1.4225717 10.51248 0.867249 -0.9569738 -1.9133871 -5.298162 -5.132406 2.0344188 -1.9502974 -1.8687642 0.44702855 2.9076672 -9.402731 2.0445602 1.3855032 0.76035154 1.2463474 0.7877766 -3.2821004 6.316672 3.915048 -3.7711704 10.96002 5.282039 6.7277064 7.3458385 2.2352915 -0.16969046 5.2940044 -3.9608288 -2.3303022 2.634689 -11.79281 -5.8863096 -5.7881227 -4.836692 -1.4143903 13.041199 -8.219238 3.8528776 -6.395025 2.6978881 10.228127 2.9106302 -3.188758 0.6506711 2.8923948 -6.781687 1.7425662 4.3720136 -0.29131702 3.073699 -7.777142 -4.039763 1.1490952 -3.0954583 -1.1384096 7.787263 2.3436956 -6.1357083 4.2182784 0.93768334 6.3677874 8.510279 0.42519465 -5.156062 -1.0979191 5.78054 -3.375811 1.4478182 -12.001507 2.4515498 -2.2385375 -5.8253284 5.8393264 -5.88153 1.0828011 -2.1187124 2.2154956 3.3339548 8.953586 1.5684507 0.6660297 4.7644515 9.748168 11.634885 -7.987233 5.800916 5.998406 2.6754525 -3.1987283 -8.309689 -6.2192874 -2.6097097 8.438496 3.15642 -1.4205521 5.3000164 -1.7996478 2.357098 0.122020364 3.9870036 2.5837219 5.2749043 -4.90283 5.3365026 -4.7613482 1.4293498 4.573509 1.2971181 -0.30946878	3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7 as well as a nitro group at position 4. The chloride salt is the histological dye 'methylene green'.
6918585	-6.1216154 23.417662 16.083857 -0.9345566 9.249264 -65.937126 -0.50623417 7.4677267 31.611094 20.472363 -5.3766184 -27.128235 -23.409153 21.967909 12.541441 -23.159266 19.269236 -24.573011 -82.95091 39.118484 -23.489496 -52.33741 -57.73646 -40.92817 -32.795048 31.824615 9.09172 33.585438 -2.816258 -36.412407 -3.5353801 -11.83402 20.669924 46.700584 61.376823 2.016551 -21.913359 49.67853 8.991341 13.162544 -42.511047 5.078988 9.2595625 19.891483 -33.917957 -5.6974626 6.012472 13.840002 -8.431507 59.847298 32.38356 -11.047513 34.175716 17.696156 55.814243 -7.1954055 -5.9536963 18.109735 -2.7772174 -1.7443666 6.2925944 -44.497704 -0.50564456 44.780724 -24.498648 1.1776421 10.708896 25.044142 -5.471828 -22.877575 6.1108885 15.65261 -27.243608 12.494294 2.9601238 -19.42241 -48.338593 29.10713 -15.520267 1.2144868 -38.847736 -23.512075 -12.307131 14.903843 10.986608 -11.539753 14.992462 14.32081 14.139852 -14.864712 -7.302387 16.251497 9.21768 19.023117 -10.25226 -28.701553 20.16072 -4.00414 4.7219105 -14.298167 20.915524 8.943907 -41.345665 0.35026288 14.750367 17.866575 3.6046655 7.9207664 2.341901 18.974342 -12.120034 18.32503 -0.9459219 -8.662687 26.158884 -36.47413 -12.548399 11.711202 45.951984 36.15772 28.24527 18.650524 -40.044155 -20.074987 23.162083 -69.198044 69.41775 21.664736 -40.276924 27.544079 10.602062 15.764877 -36.300713 55.03566 75.71859 11.619176 14.369899 5.116199 62.222248 47.488533 -11.515583 3.6643822 18.217905 35.39953 70.3131 -25.804745 -29.567543 56.586952 -49.194267 7.973207 27.780006 8.68408 -39.561447 10.100644 -7.809348 12.270649 53.903076 36.12409 67.92811 -29.812284 -84.50143 9.455546 -23.090143 -22.323563 13.579403 -21.575401 95.344536 42.91613 -40.85285 4.8913293 13.358466 23.789526 29.450275 2.2797244 -13.529172 4.571724 56.24009 40.023933 -13.493673 -3.2567587 -24.505892 1.6674085 -42.491913 -1.1416051 16.00784 4.187298 1.3535028 -37.64266 18.241337 2.9777522 34.907253 24.408266 -1.5264677 9.605486 -12.316398 24.291521 5.692877 10.068201 21.360231 -2.4203913 -16.94964 -10.411541 15.213834 57.946617 8.402367 -14.115244 5.0725727 -4.090062 7.38537 18.31076 0.569702 -9.22069 -15.707083 -26.802444 -1.7718985 26.858463 -15.244224 -7.8044834 29.47292 -20.710497 -11.186794 2.9994085 -15.136615 41.003746 -44.77329 -26.10068 -35.89871 4.9908376 0.95151657 12.187111 14.248548 4.6821547 -3.1582239 4.184449 -7.5826283 11.131112 52.334087 -0.30351496 -38.890106 -18.410295 -3.4755037 -18.777971 -20.353838 -5.0564437 30.20422 -6.809671 20.525206 -29.8549 -26.37957 -18.925114 43.906265 9.8003645 -25.646467 13.044016 23.57915 28.153053 30.37759 -62.169113 -36.184513 -2.186708 -16.097713 -31.128246 -4.221262 -2.6508121 6.654578 -9.314404 34.168102 0.76059115 50.27705 -3.0576012 -10.244039 0.6412987 41.58133 23.685904 64.94741 50.52198 2.7263565 -28.759281 1.0992796 -0.18140064 -8.472807 -11.193191 8.29238 -0.79262435 32.217987 -18.201862 -22.981869 -22.072378 49.38965 10.875274 42.22512 -6.239611 58.750843 -3.8251884 17.7682 -55.20309 9.035591 -14.548462 29.824091 19.386383	Sugammadex is an octasaccharide derivative that is gamma-cyclodextrin in which all eight primary hydroxy groups are replaced by 2-(carboxyethyl)sulfanyl groups. Used (as the octasodium salt) for reversal of neuromuscular blockade induced by rocuronium and vecuronium in adults undergoing surgery. It has a role as a neuromuscular agent. It is an octasaccharide derivative and an organic sulfide. It derives from a gamma-cyclodextrin. It is a conjugate acid of a sugammadex(8-).
5460542	0.9089819 1.1533395 2.0695248 -2.9057937 -1.6764687 -4.880606 -0.22975555 1.6006715 -1.2691984 1.5493718 2.9461412 -2.5360248 -0.46341738 -2.1444604 -2.088848 -2.2101643 -2.5396147 0.058715433 -1.6931063 0.82363164 -4.865433 -3.7780876 -2.7206573 -3.3591044 -0.34866077 1.7448277 1.8660741 1.2991667 -0.22743553 -3.042728 -1.5298426 -4.719814 -0.34648234 2.0136259 1.9437684 0.9471452 -0.2165 2.3781736 0.80124736 4.9216228 -2.379124 -2.5976973 0.22022453 0.45908022 -2.1450226 1.7152617 0.40803665 0.3511956 -2.1254096 1.6326308 4.636571 0.32233268 2.043983 2.1360583 1.8439833 -0.20458281 2.1405354 -1.0593486 -1.5351808 0.3691222 0.9651878 -0.9307401 0.6326218 0.7056957 -1.7568325 1.5291041 1.8563017 -0.42878222 1.4902669 -0.71760845 1.1610389 1.9845821 -2.39213 -1.3974733 -3.117021 -0.49392226 -2.0070004 -0.9075537 -0.8509291 2.286971 -2.0116632 -3.4730544 -1.1473116 0.8060958 1.5818539 -2.2137058 0.0072348043 3.4421315 -1.3694777 2.3702438 -0.77003783 1.5703759 -1.3940495 0.94228345 -2.9310791 1.5045623 0.5983294 -0.462513 -1.6686944 -0.9857874 1.4737773 -0.22439863 -1.8534087 -2.295352 -1.9753258 -1.2444414 -0.3956347 -1.6289954 -0.2661231 1.0526668 -1.3280278 -1.5909265 -1.9403995 0.96332026 2.4289505 -0.39633983 1.9587219 -0.3049768 2.2980251 0.7720232 3.153227 -1.4686843 -2.406156 -1.6877089 -0.44644028 -1.8905683 3.0248756 3.9853895 0.18134639 -0.6673803 2.9179773 -0.2781508 -2.4679644 0.96836895 1.1582063 0.72753656 0.8854434 -1.261352 5.1396065 -0.86463785 -0.36970797 -0.656298 0.794569 3.8346858 3.7740936 -2.4367342 1.2272565 2.1426811 0.2844469 0.78806937 -0.086452566 1.4635947 -3.5966074 -1.7737986 1.1342143 0.27023566 3.4317155 1.0152674 1.4515672 0.4661615 -3.848422 1.6865159 0.056852326 -3.1163876 0.5380112 -4.9566274 2.6532636 0.9157308 -2.9692369 2.3437784 -0.09824942 2.0065935 0.8859442 -0.3436064 0.98312145 -0.831305 3.2253978 1.8610587 -0.056559265 -4.5509353 3.6464868 0.4364153 -2.1214738 0.7278435 0.63721603 -1.0997237 -2.7547917 1.2206895 1.6806335 2.7233188 3.8770676 4.945241 -0.007140979 -0.54052854 -4.233047 1.134489 0.76011616 1.3123516 0.76174647 -0.9097645 -3.9584634 -0.054734927 0.9488016 2.6380038 -0.51840705 -0.40506685 2.0722132 0.8393556 1.7841634 2.4859972 -0.72072154 -0.8000813 -0.5418855 -0.015942842 1.6608508 -0.64674896 -3.0169914 -1.7805681 1.080462 0.8646282 0.591454 2.0453 -1.4900723 1.4410911 -3.975734 -0.78222215 -0.15409952 0.025200248 -3.0083086 1.6363987 -0.6635219 2.3366954 -2.3270142 -1.0213981 2.7464638 -0.5604138 2.656269 -1.0276414 0.181104 1.0175298 2.8187516 0.55237436 -1.2273594 -1.3341988 1.7956178 -2.227161 -1.1265343 2.4567037 -2.7692947 0.6656081 3.3211234 1.6258484 -0.71541286 1.9581332 -1.053434 0.36495802 2.542444 -3.4101856 1.8250649 -0.8164121 1.5826299 -2.0672061 1.7195951 -0.80776936 0.35420084 1.9009483 0.9571258 0.21691695 3.840632 -0.8866451 -1.4197633 1.2559389 3.2833636 3.493568 3.0387573 -0.6778152 1.8013097 -0.6103489 -2.8285284 -1.6720273 -1.6302152 -0.31909633 -2.183264 -1.2702197 2.8848453 -0.19402362 0.44328487 0.0435961 1.2852975 -0.9294899 6.1865883 1.3097736 1.6309235 -2.6130922 -0.7009791 -2.9712548 -1.2152911 0.004503846 3.7022262 1.2326763	Aspartate(1-) is an alpha-amino-acid anion that is the conjugate base of aspartic acid. It has a role as a fundamental metabolite. It is a conjugate base of an aspartic acid. It is a conjugate acid of an aspartate(2-).
51041520	4.7339745 7.5920315 -4.9209023 -2.741206 -6.2005167 -7.494589 -7.943973 -1.5363914 -0.894686 9.902475 8.213299 -8.512313 -0.4246469 13.773751 4.3638563 0.096338235 8.277158 -2.2479177 -11.699087 7.390285 -9.661692 -8.858354 -8.473582 -0.94942385 -9.414886 2.7495897 0.2746587 17.509142 -0.7213788 -6.557915 1.0260549 0.23427983 -2.9354792 6.7640123 12.213368 2.1911209 -1.1355908 2.6104374 -6.2921166 -0.006041825 -2.3439589 1.4108433 9.3166485 -3.0224848 -2.0552218 -4.5853066 4.4716 -3.90587 -2.5719156 5.2943506 8.061856 -3.4087787 6.002107 -0.13609345 1.2893274 5.088883 1.5842259 4.011135 -1.6595733 -1.9942477 6.0387387 -8.102593 -3.6366162 8.602239 -3.1436584 -1.7046072 4.748359 6.993595 1.7712505 -4.969364 -4.3372736 3.7993531 -7.0026574 -1.6548779 4.221026 -5.4365745 -3.3289597 9.718798 4.9321694 6.25382 -1.7894622 -0.58159804 -0.53479165 8.88377 2.5389922 -8.730457 3.5144546 -5.2672377 14.380525 -6.4749875 3.49478 -3.6067011 -1.4031568 0.4711984 -2.6849813 8.194728 -2.0393317 2.1021397 -5.766448 -2.12878 -0.36833322 -10.142871 -8.003092 0.024794132 5.7141514 3.2544763 -7.5868735 -7.376195 -6.087447 8.166859 -10.916413 -1.324383 0.25118685 -0.6538503 5.546571 -3.3239474 -2.026729 -0.10698414 4.7812905 8.048981 4.806725 1.9142269 -2.535312 -0.74451065 8.362334 -12.139116 10.811442 6.8095965 -5.7628384 7.7605624 7.532353 0.53485227 -8.386299 -1.3744628 6.231979 1.7657623 5.3341646 4.326262 6.9934287 5.9955983 -5.2326417 1.1859188 0.06877071 5.3118324 0.7073452 -6.7813945 -5.440553 2.7207189 -3.9983208 -1.5770041 -4.0832267 -6.579899 -8.933895 3.3727272 3.6108239 -4.5963144 2.5459914 4.358158 4.052568 -3.7514622 -3.0386496 4.159907 -4.7259827 -5.5276074 -8.386305 -2.1028867 6.360162 1.295175 -5.2374587 -2.7461958 -2.8120787 5.9195757 0.6582688 1.7793088 -1.8446722 -5.0590954 0.8381733 7.3134413 -4.04004 0.8301796 -0.07795406 8.212008 -8.45637 -2.3286352 6.636381 1.2265323 -5.79713 2.799131 3.0800858 5.3523965 7.7367096 6.998239 5.1396627 -8.00606 3.0890586 0.2985679 8.701869 1.1202416 2.8017187 2.8851643 4.164146 -1.2447802 4.7884636 5.328596 4.3178763 6.8266573 3.3306015 -3.44794 3.439477 3.363959 -1.2672098 0.43124276 -3.305934 -5.7425613 2.4804173 1.9592955 0.8023318 -3.1586437 -2.5351653 -0.002252452 4.872537 -7.9116483 -3.2563496 -0.46693188 -0.9921206 -4.4220834 -1.9495386 0.75703585 -0.6451255 5.492524 1.5350796 2.8020318 6.008373 -4.4254837 4.890986 1.2165865 2.8287911 -0.8618742 -0.42818132 -10.602773 -7.37445 -0.8898766 -2.394833 2.3368998 -5.903325 -0.7639291 -1.4595405 3.6945693 -4.139098 -4.843315 3.6354785 1.9992728 -0.84080267 3.6196866 -0.19811033 4.7490497 6.393229 0.0751863 1.2971497 2.0551019 -4.6097045 2.6399748 -6.9313836 1.6298037 -5.6028104 -2.0494955 3.0783226 -2.726166 3.2323241 -0.50608546 -0.9324854 -2.8437407 -6.382585 6.2898607 8.543194 -2.6869183 1.7393149 2.3984668 0.17538932 -8.516621 -10.444733 -1.8160155 -0.26760292 6.136838 3.2669806 -4.4491854 -11.888156 -0.034337007 8.516062 4.614675 0.80814373 0.74364215 11.183255 -2.521099 -3.9908714 -8.626733 1.9564955 -2.1656706 -1.3709989 3.6955333	(22E)-24nor-cholesta-1,4,22-trien-3-one is a 3-oxo steroid that is (22E)-24nor-cholesta-1,4,22-triene substituted by an oxo group at position 3. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
45266552	7.0565767 19.646471 6.134193 -7.4686575 5.6289716 -24.115284 -3.978249 15.063946 5.74412 12.58581 16.009954 -13.46853 -2.630138 7.9394555 5.539615 -9.948724 4.550921 -2.0806963 -31.10905 12.20465 -21.868046 -19.01417 -18.264988 -15.196377 -16.934143 6.404604 4.3464303 16.905485 -7.7309775 -15.131188 -0.7628838 -2.9623928 1.2091391 15.210203 18.760681 8.198937 3.5911531 17.858255 -0.8974464 5.1246705 -14.051826 0.27512568 -4.0102506 -8.08902 -16.760881 0.9551681 8.907808 -0.48997825 -3.7081218 7.9388404 22.46979 -1.084587 13.326014 9.598495 18.193306 -4.6929846 4.0868607 -1.5238447 -9.373968 -12.214244 6.04058 -12.022799 9.887077 12.413121 -3.7710862 -0.7734862 9.255051 2.0061505 4.40312 2.119155 0.5847156 8.7478285 -19.753317 6.573402 -2.6137016 1.8977957 -18.66517 6.8952127 6.101671 6.7492156 -8.786141 -10.909781 -2.0967865 7.0499988 3.1317422 -3.9942613 12.717741 8.697403 15.770737 -7.6091986 -5.171669 -1.7737429 5.148563 3.324499 -8.092255 2.017633 14.671967 -1.321276 4.504374 2.9503167 9.872152 7.543244 -10.364392 -2.2763505 -2.1152644 -4.461015 -0.34924456 -1.599205 6.8698707 20.487574 -18.499617 -6.5514407 -11.754785 -1.8769243 15.4206915 0.19801861 -2.8187811 0.13403952 13.322185 11.976181 18.04263 -3.0728693 -24.77801 -0.5108454 10.748323 -21.961714 28.379648 16.073456 -2.6985447 19.373936 12.848131 0.4462238 -17.519325 17.786697 23.697622 1.5075996 6.9046683 -0.40131027 26.300606 14.601722 -0.7593772 -6.718806 2.8112738 16.425673 26.504519 -21.898233 -3.5497813 25.244139 -21.019625 2.6074317 14.40462 1.1537082 -23.000635 1.8193562 -4.644131 4.4346256 17.776552 19.911276 21.03624 -10.637877 -12.800751 2.7524407 -19.329617 -11.247964 8.457988 -12.464978 26.904684 10.746143 -17.535093 -1.2856846 6.1423297 12.707604 11.319061 -7.2960734 1.0788889 -7.005765 22.887266 10.368211 1.1476793 -6.5662894 1.6499891 -1.0279182 -7.4380035 -3.1776428 11.097102 0.22017336 -3.4480987 -2.173194 4.080414 0.11782992 14.918187 13.141034 2.4384406 -3.2004201 -7.405596 4.04165 2.9854863 -3.4950447 -3.2305963 -2.0760872 -9.017806 -10.552653 11.034348 17.67291 2.8144522 4.5145106 3.0703917 -2.8912563 13.807217 13.376003 3.5430682 2.2582529 -0.89871985 4.667887 -1.4837216 11.039993 -4.1633916 7.697222 12.666088 0.059295416 -2.2945812 -8.377949 -8.13418 7.2851515 -15.99303 -10.812748 -3.6247385 0.3953281 0.67346644 -1.8692343 -1.089286 13.662233 -5.5693164 -6.7072415 2.9613316 1.0755882 17.647718 -4.7816153 -1.673058 -5.0330696 7.445318 0.88500047 -0.8948412 -7.352185 14.031606 -1.2349694 2.1696143 -5.811921 -3.593059 -1.9949199 14.084154 8.139941 5.8939953 0.34928417 -3.0877514 8.021683 5.099421 -18.444448 -3.8800848 -3.0445151 -0.46139848 -8.12343 -2.2467864 -3.2938216 6.9368377 -3.0625432 5.990967 4.1685805 9.918823 -6.4775414 0.7022875 6.2844725 13.51667 -0.5150952 23.67155 4.303952 0.000549078 -13.34038 -0.13137215 3.260067 2.1633384 -6.849742 -8.754437 1.538404 14.024643 -8.748116 -0.9920898 -7.2255282 7.610709 -5.564832 17.071846 0.7202203 15.149474 -8.099418 3.312095 -18.008615 -4.5013275 9.27833 5.947443 7.6742716	(R)-3-hydroxybutanoyl-CoA(4-) is tetraanion of (R)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a (R)-3-hydroxyacyl-CoA(4-) and a short-chain (R)-3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxybutanoyl-CoA.
25244365	2.093013 5.787945 2.8730323 -1.2598987 -1.3548356 -11.882802 0.99741095 2.162231 5.5462627 2.7385314 1.654906 -2.755609 -5.136285 2.896329 0.8469127 -2.8091245 1.0239124 -2.6208322 -9.618452 5.4348903 -5.935723 -7.8320622 -6.593361 -3.0233297 -5.775986 1.8696327 0.9607085 2.4391997 -0.22917932 -2.6574583 -1.381181 -1.2980423 1.729973 4.8448143 9.075233 1.1428323 -0.1423749 4.279594 0.6300013 1.5093343 -6.953729 1.594905 -1.130215 -0.7780006 -2.2609434 2.2143252 1.3860917 0.8510936 -2.621069 6.191421 7.0319266 -2.199759 5.2226796 1.354187 8.257779 -0.0016846731 -1.0168663 1.8300673 -3.9288523 -0.8815726 3.1046233 -3.4478195 0.25679123 2.3588307 -1.770146 1.4756298 2.3339632 1.973025 0.7184701 -4.381158 1.2181096 3.6847456 -6.157047 0.62037337 -0.9517375 -3.1254892 -9.437948 4.0476313 -0.16233844 1.3466641 -3.4873161 -6.6029453 -2.878407 -0.2190707 1.4375235 -1.1911898 5.056264 3.3787405 2.60948 -0.52681327 -0.9970055 -0.3742115 -0.90431285 0.8198273 -3.1466267 -0.6171974 6.68522 0.76349187 1.2484871 -2.006576 5.413212 -0.40586 -6.307627 -1.1533332 1.6235281 0.33115578 -0.8890661 -1.3822674 2.2563555 2.3416133 -5.449113 0.83774686 1.8642015 -0.16015534 8.4562235 -2.7669172 -0.96436965 -0.018199801 5.969268 2.8898199 6.9742327 -0.60588425 -8.442636 -2.167201 2.3221548 -8.741234 8.120596 5.3899436 -4.7092533 4.264965 0.93061036 1.5708679 -5.904616 6.2939606 10.537625 2.8955426 6.2151937 -1.7496338 8.20066 5.7445464 -1.6944325 -0.6329689 0.8738772 3.1476505 10.578941 -4.6359487 -2.1054192 8.452352 -4.695759 1.2390629 5.0832458 2.125433 -5.747965 -1.9417943 0.8323382 3.2462633 8.655581 4.1990294 7.4196997 -2.3882196 -8.027096 2.7327366 -4.4148707 -1.3982643 2.3921347 -4.3568234 12.706045 3.025372 -7.144054 0.026574656 4.609703 6.1111135 3.890051 -1.3568425 -0.9063507 -0.34131005 6.254269 5.434272 2.7792964 -0.4990915 -3.6249053 1.6935122 -5.8293185 -1.179381 -0.2763756 -3.0074613 1.5188979 -3.2205062 1.4050373 -0.046349436 4.0443735 5.141253 2.055891 3.099631 -3.166576 2.4324343 2.7098167 0.38869834 -2.092314 -0.4956538 -3.0150657 -1.4262835 4.2173147 8.209387 2.548929 1.4315886 0.23309588 2.1577392 2.8803918 6.3352914 0.19121443 -1.1725823 -4.1109524 -0.61228615 -1.6000074 1.854207 -1.0782993 0.40715346 3.8514907 -1.0492198 -1.99918 -2.9966705 -1.6169076 4.38986 -1.9090354 -6.403412 -2.3530939 0.072239 0.66528296 0.024749175 -0.6158197 3.6447752 0.66684675 1.2179585 -0.070161626 -0.18006386 6.4807887 -2.2157972 -3.627602 -2.1653764 -0.041175164 -1.2561382 -2.21575 -1.4689138 5.6372643 0.25195917 0.5491109 -0.44931424 0.060089096 -1.8924842 2.8154464 1.0915186 -2.565375 2.5614266 2.9074557 5.121935 0.5893052 -7.6466575 -1.5622104 1.442908 -2.256275 -1.3639673 2.294944 -0.059127405 1.0401464 -1.5854865 2.0338762 1.0210719 4.3918405 -0.86289704 0.03478968 2.5037105 3.8988428 -0.032088146 7.6645284 6.0732417 1.2969093 -5.531454 1.025586 3.1975758 2.2027798 -3.372578 -1.5912997 -1.4265312 4.3485556 -4.883649 -1.5865455 -3.4274552 4.0122538 1.0480927 4.4899836 -1.7931843 6.7765303 -1.9774541 1.2091998 -6.25694 -2.6856463 -0.7659694 5.0952477 2.6021261	1-phosphonato-alpha-D-glucuronate(3-) is an organophosphate oxoanion resulting from the deprotonation of the carboxy and phosphate groups of 1-phospho-alpha-D-glucuronic acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1-phospho-alpha-D-glucuronic acid.
132282500	7.595407 23.416004 5.708226 -11.581972 9.2022085 -31.535528 -3.8697367 19.731295 5.918784 16.21466 16.633188 -19.966051 -4.0721917 8.969696 5.494414 -9.453269 7.8705573 2.4288425 -46.4428 16.212841 -25.241976 -25.359554 -22.02587 -27.843176 -20.8684 14.989906 4.278695 26.445086 -10.831936 -17.69159 1.8320851 -3.5117679 4.447511 21.981958 29.307234 11.774325 -2.5545087 33.935493 -3.147789 7.563401 -18.510027 -5.82418 -4.6034627 -8.275343 -26.861553 -1.7296251 4.7465963 3.7759516 -2.2372644 20.864717 26.603569 0.1691448 19.276052 13.847538 25.892708 -10.796205 2.4463792 1.3512965 -7.7157755 -14.9395895 3.2105846 -22.029497 11.480979 29.017149 -0.6313562 -2.4784083 4.838997 2.4306946 7.7078023 -0.9343389 -0.32224077 7.1116295 -26.741812 17.004465 -1.2144718 1.098045 -22.642105 17.75621 6.0500565 8.5432825 -18.305462 -13.191798 -0.56887996 14.7256365 5.3893046 -4.2140813 17.587976 8.6439 28.24225 -16.70678 -2.8225384 4.2914934 12.773251 2.6298609 -6.232964 -3.545238 17.22384 -3.5107718 11.262885 8.625332 17.435064 12.670479 -18.560534 -2.80087 -4.312336 4.665689 2.2357142 0.6419631 10.668777 31.6339 -23.865768 3.1927853 -15.442278 -3.4199653 20.020878 -7.459031 -4.5824018 5.849896 20.721197 22.766884 28.446371 3.6064186 -35.430355 -2.1989853 15.676634 -39.703796 37.621613 23.850187 -7.0663743 27.06337 21.749737 -5.18178 -24.710419 26.91689 37.689827 -0.2620723 14.51953 3.0304568 40.04988 19.520958 -9.981297 -3.8034637 5.3423 21.26601 41.09237 -35.34302 -14.857907 40.880432 -34.753708 6.1286635 22.561655 2.0442379 -29.717367 6.7829204 -14.2140665 11.658122 30.300014 32.18465 40.63508 -13.97152 -27.128767 2.5249832 -30.23689 -15.236363 15.172896 -9.352388 41.69058 22.943882 -21.888262 3.5954504 12.967048 21.357218 12.221837 -7.1967883 -1.4196348 -7.5515 38.966328 16.171974 -14.294007 -14.689078 -0.043723077 -1.015222 -13.603377 -0.58267003 21.853317 5.048284 -2.773334 -6.9246435 7.8541875 5.9529543 19.799088 23.634924 1.0894086 -4.664103 -5.2816052 11.257497 2.5224116 3.355157 3.2953563 0.80666137 -14.1765585 -11.157719 17.633942 22.666952 6.66053 -4.9454384 1.6952626 -3.5926056 10.118446 15.150133 2.0677001 2.5657008 1.7165204 -6.673474 -0.28429404 14.224578 -12.048048 7.499462 19.675346 -6.402146 -6.917906 -4.9947796 -12.226906 13.846397 -32.596607 -11.352155 -13.25913 2.4589512 -2.2707937 5.4379334 -0.5193692 13.974755 -10.989312 -7.818355 -2.5813854 2.9409661 30.91811 -2.4464016 -10.257039 -5.8391223 3.7981706 -4.065423 0.49376124 -6.968337 17.20751 1.9226024 4.666151 -13.08047 -6.9621906 3.154679 20.121193 7.301378 2.6487107 4.5074515 0.21839216 8.486213 9.512382 -32.209118 -13.542063 -5.243396 -6.195368 -15.131223 -4.608981 -6.423039 11.75376 -6.6652207 10.697339 -3.7112033 17.341074 -9.1996155 -5.947998 3.0263755 14.294703 -1.7049975 26.128347 19.050877 -8.085202 -20.352589 7.072324 -0.45439768 -2.4359405 -10.127317 -9.552081 -2.2636511 20.49607 -10.706327 -1.4319912 -7.9304686 18.201828 0.33851513 20.02561 -5.230702 24.920393 -5.183789 6.538377 -27.68584 3.293465 6.122409 12.201273 13.3723	Oscr#38-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#38. It derives from an oscr#38. It is a conjugate acid of an oscr#38-CoA(4-).
72715790	-0.39116776 7.1272626 -5.704989 1.3264602 -2.1375146 -12.290412 -5.7925076 -0.43714386 6.0431995 10.285104 2.7722762 -6.0649943 -7.5065527 19.272858 6.0538025 -1.2213645 9.897997 -4.5576496 -26.600008 10.5370245 -8.113042 -19.470064 -10.723956 -0.37894908 -6.741058 4.8700004 -2.3317378 12.919664 2.4272478 -11.866197 4.7548447 -5.5361514 -2.0500426 11.237509 20.26763 -0.8588114 -4.8954554 12.762202 -6.6963162 -4.820841 -10.120852 5.5169845 5.3165665 -5.982684 -3.1524148 -7.2547035 0.9437951 1.7102726 3.3278203 19.23807 9.574547 -8.483783 14.352173 -0.1784647 10.819442 2.4384537 -5.8149753 4.349991 -6.9438715 -0.017805725 5.3157682 -5.1184816 -2.0908108 13.603349 -3.3555756 -3.2783923 4.8313837 8.780117 1.3133602 -8.235893 -2.9976835 2.2170882 -13.084154 1.5098428 4.858181 -7.4870415 -13.670793 14.244779 4.8342767 7.9837337 -7.708327 -2.9857354 2.1455722 8.166407 3.7619324 -5.8363576 9.367326 -6.7111206 13.091917 -9.072539 -1.224062 3.9289978 1.448105 -1.1419984 -4.8389473 3.5850887 2.2327442 6.2273364 3.9918032 -7.329572 5.585296 -9.500507 -12.841076 1.3279558 11.818048 7.048251 -1.2262923 -7.628294 -4.0324874 6.6221433 -10.76365 0.5076937 -1.7842187 -4.4994926 15.552381 -7.6160645 2.3616688 4.5595126 9.954007 7.0602174 9.237513 3.3380177 -9.0395 -1.9731922 11.138042 -24.150244 20.079508 5.818289 -10.435007 12.475827 8.271238 2.0494134 -16.74048 12.972246 21.815983 6.3844028 9.9549885 2.9653397 11.845112 17.358814 -6.5012345 -2.5900004 -2.8197434 2.7739904 13.712976 -2.018318 -5.700932 13.092579 -14.92972 1.3661171 5.043783 -0.48475677 -19.341534 3.7481353 -2.4815 -2.57786 17.42957 6.5479865 14.844222 -9.47611 -15.937471 4.0581455 -10.324993 -2.375064 4.8008523 -1.5890621 20.944357 11.85188 -15.017194 -1.7658043 8.581047 16.46464 4.3248663 3.370904 -4.0988846 -3.3487709 7.0363646 12.543542 -1.9098923 1.8184165 -7.0090265 5.995733 -10.947919 -3.363877 2.4469306 -9.800977 -5.271658 0.4669042 4.7003837 1.9794333 4.671938 7.2787824 0.7701328 6.0942264 3.4062438 2.5670671 4.120819 1.0991135 2.2742848 7.4482913 2.7273555 -6.267463 5.168492 13.223555 5.121213 2.8646946 -1.4386952 -2.720852 -0.3403952 5.1726933 2.5217295 -0.17850259 -0.68506247 -8.368533 -2.7331939 7.696918 1.7701051 0.5369506 -2.420049 -7.737475 -0.71172166 -8.110348 -1.7012845 6.8783803 -6.9761515 -11.312491 -9.851243 -0.7482169 2.7852876 0.3385951 6.115921 2.5458443 7.6265054 -1.9554136 -2.1863027 0.65312266 10.63314 -2.5181406 -10.070451 -10.179254 -5.936369 -3.37617 -3.886378 0.944099 2.04816 -0.7146338 3.293324 -1.5181042 -2.6884646 -9.970317 8.345888 5.76841 -6.044868 9.838125 7.334102 6.1925297 6.8781886 -11.404334 -5.355278 1.4091625 -7.5472293 -0.30058074 -9.102229 -4.894568 -5.3141575 -1.3537886 4.2147694 -2.8346853 9.722556 3.0218592 1.2112883 -7.469323 -0.75453293 0.7625426 10.6446705 1.7697666 0.47553346 -1.6421385 4.992668 -1.2809542 -9.406429 -6.0349207 0.715997 8.872892 7.5854087 -10.838064 -8.391572 -3.9326248 14.616317 6.2627363 -2.4954784 -7.098745 21.21481 -4.144233 -1.0841042 -17.68671 2.9623 -5.056605 1.2854518 9.166204	5-O-beta-D-mycaminosyltylactone(1+) is an organic cation that is the conjugate acid of 5-O-beta-D-mycaminosyltylactone, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 5-O-beta-D-mycaminosyltylactone.
91825685	-2.8464363 18.834846 -0.3275668 1.9221256 2.5198271 -31.660095 0.9117969 9.226009 18.575197 3.5304737 3.9615395 -12.807437 -9.679679 19.961084 3.196759 -4.3017716 7.988065 -4.824006 -38.828968 19.260359 -14.50015 -20.662868 -19.230976 -8.680045 -13.373629 1.0054258 0.690486 12.998778 -1.786719 -13.861192 1.1297995 -2.8977473 7.5175357 13.0822315 24.437246 3.963397 1.4405706 12.1208315 -0.42448568 -3.2337494 -11.699324 9.563326 -2.3280535 -4.9595237 -13.5501175 -1.0502034 3.5162683 7.3626294 -0.9027722 18.22196 18.831476 -4.4005446 10.530228 7.80928 17.051897 -5.4469695 -5.139009 1.5577186 -9.8801985 -4.8795333 4.275501 -7.0923204 7.413125 10.473176 -11.080142 2.7488317 6.2037697 8.160445 4.402046 -6.8706417 4.7942867 8.612398 -17.58551 7.0078073 -1.399751 -4.8279386 -23.674286 17.97273 4.120339 8.43058 -10.911994 -15.796103 -1.1571683 6.134944 1.251709 -5.3167634 17.20189 6.8893547 14.147505 -10.538364 -3.5284963 -4.941808 4.2363496 5.7004967 -7.0401964 -0.9604177 13.288597 -0.84611726 0.7803365 -3.950795 8.157583 3.097498 -23.351528 -3.2313952 13.566515 0.6559924 3.1341915 -0.45570713 2.1829515 15.268999 -14.121104 -3.0273817 -1.7974911 -2.6697555 22.903515 -9.192453 -2.4842005 2.5153804 17.531754 12.7116375 14.764887 0.5659389 -27.383972 -6.2177505 13.760968 -25.013535 29.571117 16.441895 -9.075334 18.829782 6.8194814 7.1269445 -23.563984 22.581852 37.93699 3.0179293 12.408846 -0.6116315 24.607855 24.375385 -1.6648315 -5.1906853 6.293115 11.712484 35.593235 -10.568864 -7.5861626 28.074636 -19.580805 0.9260626 17.504278 4.2192497 -29.653189 2.464899 -0.8708023 7.3474603 28.309683 15.7217 23.473127 -12.5266485 -19.566158 0.8013041 -25.380228 -5.2851233 8.141456 -12.33617 42.857433 10.41402 -16.932465 -4.4965076 9.908207 11.817126 16.31705 -7.8594327 -1.1602113 -3.5095372 23.649366 13.592411 1.7944293 5.9781675 -9.142364 -0.17369038 -13.658416 -1.1262436 9.485119 -7.888294 0.87625813 -8.245498 4.3099065 -6.7031956 17.359636 7.313902 6.572598 1.9064288 -4.1598005 12.6858635 6.582909 -3.391799 -4.64409 0.20159116 -4.0835495 -9.78561 10.34184 18.557358 11.427763 6.085779 1.9705733 -7.485932 7.222748 12.040179 8.625046 0.71874285 -7.3103356 4.5230675 -2.6681519 11.608451 -2.0851955 5.8789864 7.0045843 -8.086751 -4.689209 -14.546834 -7.0815973 8.185451 -11.263946 -15.290979 -11.791106 -1.2177696 3.6537263 -2.4120486 1.0860391 8.509794 2.1882176 4.63224 -6.868026 -3.328657 16.54342 -0.31371784 -13.450551 -9.7248745 1.037022 -9.278175 -9.060401 -4.3976727 13.516424 -1.4056016 4.467861 -9.1804495 -4.891551 -3.2940123 13.447865 9.582586 -1.319861 7.3572626 3.7735264 14.865186 0.4074448 -23.36962 -9.152329 3.430495 -8.049739 -6.676048 -3.042306 1.6360818 -0.72056675 -6.4003363 7.7552114 4.2274995 9.194866 -2.7555032 4.32713 2.2680314 3.5978725 -1.4782784 23.94385 17.671515 1.4771007 -11.388931 4.334106 6.8058286 -0.5741845 -9.96743 -4.3759284 2.7488236 13.412549 -15.369162 -8.565007 -8.752924 15.919693 2.1291552 4.529357 -10.654416 28.257397 -9.1945305 3.1987195 -18.567863 -6.4959946 -4.242029 8.3140335 8.822759	UDP-N-acetyltunicamine-uracil is a UDP-amino sugar that is an intermediate in the biosynthesis of the tunicamycins. It has a role as a bacterial metabolite. It is an UDP-amino sugar and a member of uridines. It is a conjugate acid of an UDP-N-acetyltunicamine-uracil(2-).
71464553	1.6375388 3.671924 1.6940427 -7.4092197 3.760918 -8.068008 -2.4614387 4.6586328 -6.2356844 3.2886937 6.641931 -10.363563 0.46908224 -0.014813395 -1.581221 -4.6207113 -3.4572914 3.2676136 -12.740669 1.4383651 -6.7897964 -7.4394193 0.73669803 -11.33443 -3.7297688 7.117314 0.62993073 10.741907 -5.064758 -8.685765 0.19368476 -7.715949 -3.1195686 5.4441133 6.970496 7.331597 -5.0898 15.7275915 -1.0918778 9.817126 -4.863135 -7.2664585 -2.3524997 -1.8753097 -12.395956 0.68517715 -0.25704354 1.6854486 -0.011750922 6.129181 8.497537 2.8671868 7.1975393 2.7941513 7.177749 -6.8447676 4.0450096 -0.7219647 -1.0664556 -4.3491583 -0.4896063 -11.72624 4.054296 11.373422 3.5448966 2.4966483 1.5210865 -1.2677715 3.95605 -3.482224 -0.22648427 1.2988665 -6.9090204 6.5331945 -2.6344066 1.6776967 -4.46107 4.8275695 1.6597981 4.983809 -7.33321 -1.9821613 -0.9750374 6.8600645 3.456721 -2.9299452 4.645177 4.483363 11.407394 -3.1235166 -0.40233904 5.2164373 4.9388247 -0.7261282 -1.1222401 1.8341638 2.6984706 0.1004506 4.1374636 5.546163 5.79194 3.0733626 -4.024768 -2.6256518 -10.91098 3.286187 -0.8994997 -1.196688 3.3728113 10.965406 -7.323584 2.3466592 -10.838355 -1.3484089 3.5272367 3.1192935 -0.26737902 5.3557887 5.655424 7.4021606 11.998209 1.4775476 -6.71778 -1.1360427 2.1275334 -17.37317 10.699816 14.874432 -0.31183878 6.444394 11.948337 -6.652396 -5.9776993 4.4688573 6.373935 -1.1953703 3.1336966 2.2153971 16.175024 -0.4743228 -8.252406 1.0604348 -0.3663475 5.2830153 13.32328 -14.792753 -1.6943024 9.879513 -7.1776795 1.5663146 3.454104 -0.44048953 -11.808429 2.730728 -4.9461365 4.7317653 6.167709 10.288607 15.526379 -0.89274526 -10.016026 5.3058496 -5.0562396 -9.539461 7.214841 -2.3530304 6.5055485 10.198917 -3.8057604 8.26382 5.441919 11.678531 0.024663258 4.3648014 -1.4134775 0.12268332 16.910734 6.173905 -11.981888 -15.041483 3.7655354 1.328625 -6.554458 -2.274751 7.5869145 3.860067 -7.8916388 3.6404054 5.500473 9.678229 7.71568 16.068771 -1.9765565 -1.7227337 -1.1635612 0.696114 1.9283997 7.810204 4.6252975 0.8761829 -7.5157194 -1.5703644 3.3051498 2.8175237 3.9689553 -5.1196327 2.2745657 -0.16504312 3.3250034 3.2825053 -3.9032364 -0.9905813 3.2818987 -6.7836275 -1.422739 0.36704507 -6.9476414 -1.0210247 9.271928 -3.5338526 -2.8506107 7.3862543 -4.979786 4.519378 -18.159748 0.109394416 -5.636552 1.928988 -5.7808614 6.391613 4.3990827 4.569055 -6.0823526 -7.3681946 5.3395123 1.0566941 12.238507 -0.6292351 -6.227817 0.39847243 -0.58473134 -0.49414414 3.8609061 -3.371285 5.4133844 1.8345577 0.15607661 -0.39558622 -4.7000995 5.000961 6.2014337 3.4518101 -1.4994314 2.4049082 0.09724518 -1.9339371 7.783004 -5.5881243 -5.0267277 -3.9271479 4.2162104 -7.3150196 0.6160172 -5.701886 7.9185896 2.6243448 1.1040963 -6.635662 8.754244 -3.0515397 -5.3876557 -3.076087 3.9470067 5.8261833 4.500494 8.680334 -2.8430696 -4.806888 4.5891776 -6.7658086 -5.8484697 -1.2116522 -2.838215 -0.57361174 8.255776 4.2210965 4.218765 -2.533191 4.547379 1.3593383 11.329905 4.4907312 7.191731 -4.2643228 3.0070834 -12.48451 1.5813464 3.0093157 5.5841727 6.5321236	3-hydroxyhexadecanoylcarnitine is an O-acylcarnitine having 3-hydroxyhexadecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
5311272	-0.92286646 4.2976246 -0.09069911 -6.9416547 -0.8687018 -9.479183 -6.893532 4.236359 -5.7523313 3.611962 7.712222 -6.0469017 1.2559967 4.4614415 1.07105 -4.3680315 5.9090056 -0.97844523 -10.431358 6.0701194 -10.094432 -5.2749834 0.60522485 -10.25877 -2.931171 -2.1600895 4.9821725 8.059221 -3.1363885 -5.864105 -0.6903943 -3.0739512 2.471462 8.971726 -0.2336899 6.8683867 7.595976 3.6794486 -2.0324054 3.584989 -4.1451473 2.3604043 1.9326088 -6.750785 -6.773216 -4.7958627 7.793759 -3.9530752 -0.9952483 6.552053 9.35983 3.2342603 4.672449 3.0743942 0.25520328 2.6726232 1.4596431 -5.080745 -3.4778435 -1.5474303 1.1559403 -2.625247 3.9578407 5.052833 -2.5838568 3.106859 3.8521357 0.70941645 1.5365101 4.179804 -2.3691874 7.9217396 -6.579335 2.1600318 -4.726547 -1.1354446 -5.7887497 4.1704564 7.1435275 8.960001 -0.80912256 -3.6212559 -0.4027745 2.8514197 2.8175669 -5.7155566 2.0590405 2.1186197 12.080727 -0.72418165 -4.7629137 -7.391748 -0.1316008 5.1546063 0.5526525 3.567556 2.785817 1.5399208 -7.7098827 2.6544132 0.44408706 -2.4596665 -2.950145 -4.6191225 1.1660979 0.35114145 -4.098834 -2.5390024 0.6070149 7.2972183 -6.7555485 -7.9657297 -8.090439 -2.036766 1.7217385 -4.463009 2.9788916 4.6846924 -0.116543904 6.303384 3.2682128 -3.8429945 -4.9085073 -2.8643417 6.8671074 -9.834759 10.959932 10.54286 1.3521551 4.5708184 11.077235 -0.5209466 -11.873291 6.033993 7.795874 1.9869888 -4.85385 -3.162697 6.402715 3.0376124 -5.718374 -1.9375409 1.2860683 6.484712 13.84425 -16.061695 -2.602561 3.0299563 -8.972626 2.5578442 6.951103 -7.821532 -11.811348 5.2944508 -2.2793903 -0.70708954 5.4824486 2.6040866 4.9940643 -9.337108 -5.2607446 -1.340683 -5.03834 -6.3790936 1.8192555 -4.9684935 15.744568 4.7379694 -5.9297495 -2.5541136 -1.1516923 1.856314 8.51546 1.1914607 5.3444886 -8.381687 11.389296 6.5161123 -11.026269 -5.121393 13.666067 -0.28194624 -5.5032883 1.8050306 7.8634634 1.5232774 -9.876524 4.6871 0.7103737 5.0004897 11.165925 0.7715649 0.40449464 -6.8816266 -2.2568321 -3.0313895 4.629526 0.20885387 -0.4711065 0.9373678 -1.2301676 -7.593597 2.577876 4.4613523 -4.2089486 0.48379618 1.2811447 0.24726798 7.6402197 5.0669785 1.5991442 5.77768 1.6596845 1.9575216 7.0963564 4.8310122 -8.7743 2.8469028 -0.08289357 -0.27753103 4.891858 -5.1481338 -8.911535 -2.4826972 -12.461539 0.612568 4.5086946 1.7050941 -1.8804609 -0.20013028 4.7366424 12.370124 -2.1268926 -4.886867 0.26448196 3.4962285 -0.6444368 2.5606782 0.8630394 -1.1369406 4.342628 -0.44163975 -2.104381 1.097141 0.97508395 -3.369094 3.1840367 0.6754414 -9.21216 2.296598 5.8023252 11.03217 6.184278 -0.36023596 -8.57788 -0.45329902 5.8519344 -4.1820183 4.2449684 -4.8283353 -1.5844223 -2.7627356 -5.675471 2.5501156 -6.394335 -2.2369819 -1.1094455 2.5917945 4.352009 0.79259026 2.6242847 -2.8925314 3.1526852 9.411337 14.490419 -8.130009 -0.5261513 6.5357413 -2.3668556 -0.9490305 -11.809979 -3.1599936 -7.8839617 8.501434 7.3709416 -0.95078194 2.794787 -1.8964078 6.157994 -0.56405133 9.912021 0.92683506 11.387388 -6.2380414 -0.28608423 -11.776016 0.9241707 4.7217035 3.2223575 5.5760784	DAPT is a dipeptide consisting of alanylphenylglycine derivatised as a 3,5-difluorophenylacetamide at the amino terminal and a tert-butyl ester at the carboxy terminal. A gamma-secretase inhibitor. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dipeptide, a difluorobenzene, a carboxylic ester and a tert-butyl ester.
7269342	1.416247 1.5329722 0.71758777 -1.6816279 -1.5523825 -2.2650437 -1.587796 0.4261123 -1.513073 0.9406363 3.6025455 -0.6290725 1.3075341 -0.727447 -0.03686164 -0.9980929 1.0331963 0.30800796 -2.4375768 1.3717606 -1.4237725 -1.7947197 -0.37572545 -2.4814432 -1.6906149 0.64524263 1.4321287 3.1986458 -0.6739083 -1.8628309 -1.6679837 -1.7115083 0.5924551 1.8531363 2.4389508 1.4800512 0.7858504 1.0853314 0.8940439 1.9287055 -0.66960424 -1.0172622 0.26786655 -0.8825541 -0.5897277 0.90437275 0.18902256 -1.4703767 -1.333786 -0.69610274 2.276883 0.44903585 1.0341545 1.4587742 0.9712207 0.88557816 -0.94859004 -0.0035675876 -0.624633 -0.30261213 0.6034028 0.09418685 -0.2567942 1.3649094 -0.4538281 0.77372444 1.2081146 0.6817355 1.4901284 -1.4980682 1.8480568 1.6548129 -1.86566 -1.0114003 -1.7306798 -0.58289444 -1.9338278 0.6828123 1.2069443 1.4560193 -0.7255287 -1.4869932 -0.46978134 0.75812143 0.54518443 -0.9230779 -2.2967563 0.9686708 0.86572486 0.12860677 -0.09706063 0.3306839 0.46394855 1.1321391 -1.5164492 0.5384641 -0.112467326 -0.6684171 -1.3979522 0.16096726 2.0647402 -0.9464602 -1.2690588 -1.0691613 -1.0468931 0.43211406 -0.23566513 -0.984401 0.5155043 1.2344844 -0.27435964 -0.9058475 -2.049323 -1.3640349 0.7996708 -0.0073066726 -0.59466785 1.0927773 0.48288548 1.060189 2.2614946 -2.177453 0.79655075 -0.8832071 0.87933266 -2.0715852 1.9567473 1.5505474 -0.4744391 0.5797473 0.6639157 -1.8520639 -2.5329666 1.6936444 1.1459945 0.7317603 0.84069264 -1.052429 2.5574837 0.55867916 1.1335855 0.13472623 0.1273487 0.93678594 1.3318684 -3.429211 -0.96168935 1.9059916 0.2771177 -0.6386422 -0.8447841 0.0528284 -0.98931265 -0.5853017 1.0157534 -0.19441868 0.51677775 0.43373975 0.89367396 -0.61109203 -2.005918 1.2389444 0.3272758 -1.0983574 0.80019027 -1.7751209 1.7935467 2.196675 -1.6865373 0.29128146 -0.68773985 1.7963021 0.3552154 0.39337742 0.17663056 -0.61052954 1.3193337 0.06547962 0.44825152 -0.8277805 1.6441455 -0.50262356 -2.0116258 -0.35264993 0.31641072 -0.37838364 -2.5057416 0.73003703 -0.37273425 0.6561589 2.1792898 2.100908 0.84070116 -0.037439648 -0.72921145 1.0891758 2.5906231 -0.9632939 0.3428392 -0.1409863 -0.8620676 -0.17110953 0.87350905 1.1152463 -0.44060528 -0.86088455 0.8944659 -0.59035903 1.3096218 -0.38100624 -1.3889222 0.7515279 1.5053395 -0.8645531 2.2633543 -1.079551 -0.8862664 -1.9125917 0.39843586 0.98976785 1.0508921 1.1683674 -1.9553621 0.9404315 -1.6357151 0.77325237 0.13013777 -0.85631156 -0.1753841 0.15519029 0.7025642 1.3548708 -0.14847927 -0.49524274 0.23403135 -0.81683224 0.99926645 -1.6204585 -1.4221513 -0.04262367 0.29796112 -0.5161251 -0.5371381 -0.35046992 -0.019080028 -0.019324305 0.046368934 1.2187049 -1.317592 0.4253934 1.1573691 0.9672233 -0.35530493 0.20683923 -0.59254783 -0.8385632 1.985852 -0.39971858 0.30748466 -1.6519208 0.8478487 -0.8081486 -0.16139743 -0.80859226 -0.93813396 0.7361883 1.4037387 0.3531876 1.0555162 -0.69921523 -0.4114524 -0.4435193 2.0829258 2.2867293 0.06934047 0.26090303 0.8506102 0.7067696 -1.1438912 -0.45665416 -2.4236095 1.098403 -1.2814478 -0.031457 -0.16504736 1.1524949 0.63688207 -0.73100185 0.10871872 0.5819389 2.0103128 0.96799964 -0.40585628 -0.8533138 0.38380206 0.060059763 -0.13196838 1.169797 1.3426671 0.6538035	3-chloroacrylate is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3-chloroacrylic acid. It is a conjugate base of a 3-chloroacrylic acid.
131841500	-0.5981397 1.8186191 -1.4090099 -5.0535226 -3.551856 -2.246269 -1.8452163 3.6745465 -3.1366918 5.7784634 4.305727 -3.2824855 3.9236414 1.0884807 1.5741297 -4.9849358 3.890728 1.0943785 -8.1027565 -3.1420789 0.0025298297 -3.7794466 -2.6896808 -5.977762 -2.5825682 0.17287049 2.513731 10.461931 -3.2796633 -5.133051 -1.4923894 -1.7844912 1.2574517 2.6142192 6.2161202 4.35716 -0.2814623 4.259903 0.42181677 2.1241999 3.1613474 -2.859493 0.24522835 -3.938906 -6.0851164 3.0888925 0.3849277 1.3768293 -1.4425901 3.5688384 4.7128887 -1.407875 5.707749 5.0895467 3.326282 -1.6348019 -2.1948404 -2.1600966 -0.25001657 -3.5232265 2.2772572 -4.1035213 0.7018686 6.6377454 -3.2402997 2.8017685 2.410866 -1.5150023 5.605818 -1.0294877 3.6735666 3.299927 -6.7640057 1.5626726 -2.4928849 0.20317905 -4.0433235 1.7399207 2.928552 -0.9895372 -4.8361335 -0.80467063 -1.1379902 3.371478 1.6448011 -0.5586635 0.45465362 -0.8691694 4.253671 -1.9263532 -0.7897041 3.779062 5.7573175 1.6435212 -0.8000091 -0.663748 3.094256 -0.27278316 1.9162453 -1.389569 2.0068917 -0.39656043 -4.6771417 -3.16472 -3.8572254 2.6560023 -1.0678374 -1.3610182 3.7942247 2.8917036 -2.9809196 0.91698766 -8.272742 -0.98099035 -2.344763 -1.7221012 -1.9875098 3.1473236 2.881362 7.847069 5.375274 1.4085445 4.9832997 1.329694 1.151012 -10.012111 6.217465 6.1126304 -1.3191626 5.2437377 5.392135 -1.6224115 -6.044234 3.6544104 5.0859365 -1.7025857 -0.54381734 1.7168508 12.333245 5.710349 -4.27991 0.11897793 -0.9026738 5.4235244 4.2205014 -14.016469 -1.9070969 2.9284403 -8.604828 0.7077411 -2.8750741 -0.79428333 -10.039158 3.4475205 2.2670903 -1.2235311 4.087976 6.423979 10.468824 -4.002626 -10.295552 3.7185946 -1.0868728 -6.2298837 2.4554617 -1.1552913 1.0573914 7.144908 -5.143662 2.1375217 2.3102784 6.4936657 -0.6957851 2.7618167 -3.370061 -2.163596 7.990674 5.5319734 -4.5359516 -5.158454 1.262155 -0.19928786 -5.116024 0.41237268 5.180163 2.0057065 -4.2487426 1.2326865 0.53005385 1.9267784 1.3630391 8.801031 2.8706326 -2.4300632 0.32722637 1.1650405 4.7822113 1.8145599 2.1011586 2.876329 -2.582383 -0.26756075 3.2245178 3.341553 -0.9081182 -1.7648516 1.8440108 -1.0243932 2.3228104 0.603245 -3.456053 2.6755192 1.4825201 -6.75294 3.10996 -2.792055 0.9218378 -1.601552 5.3579493 -1.3637695 -0.6686433 7.6729403 -5.3490257 3.5651488 -8.587848 4.653657 -2.3877625 2.271439 -1.9232444 2.333488 0.93290997 0.97853595 -3.4595244 -4.1344085 2.435389 1.3422809 3.24456 -4.080962 -3.011515 -4.884679 -1.5022638 2.6340992 0.3965588 -2.495035 -1.3386691 1.6140076 -0.36519888 0.5956086 -3.119763 6.095786 3.3824263 -0.45233068 0.35664952 1.6047605 0.985101 -2.6481824 4.8639474 -3.7092474 -1.9135481 -1.9650148 -0.18649401 -7.226531 -2.704216 -0.92283505 0.2182895 4.537927 3.1226058 1.3928502 3.9999726 -2.0560563 -3.9009652 -1.9318079 2.7135522 3.1519208 0.12545672 4.9150133 -0.6309004 0.61372596 2.811399 -1.0306978 -8.33884 6.060215 -3.5393143 -1.3444933 4.804607 -0.5635356 -0.4774146 -1.5473862 7.3574634 5.5178943 5.80596 2.0134394 3.4845998 0.9619855 -0.3386868 -3.5068333 2.2909179 2.4690437 2.4150093 1.6447425	(4Z,8Z)-4,8-dimethyl-12-oxotrideca-4,8-dienal is a sesquiterpenoid that is (4Z,8Z)-4,8-dimethyltrideca-4,8-diene carrying two oxo substituents at positions 1 and 12. A product from bacterial degradation of rubber. It has a role as a bacterial xenobiotic metabolite. It is a methyl ketone, an aliphatic aldehyde, a sesquiterpenoid and an olefinic compound.
121225509	0.71559584 8.165106 -3.0190268 1.486814 -3.4760249 -11.072348 -3.7383087 3.4252129 10.178104 4.7147346 1.9309576 -7.4320855 -4.072236 11.908352 -0.14439327 -0.49440432 8.22671 -0.68049055 -18.952656 9.637216 -3.8021586 -10.698671 -11.563474 -2.770124 -7.5596647 -0.77304536 -0.5591279 8.251505 -1.4243926 -8.140941 0.47020417 -3.3920302 3.525745 9.442921 12.016663 1.0874245 -2.284797 3.949273 -3.9198065 -1.7135804 -6.6213512 5.460172 6.1019936 0.03988783 -4.693832 -0.14427042 1.9778458 3.3171172 -1.4458393 5.4059944 8.143301 -6.6923532 6.423115 2.341372 3.5359528 -1.129445 -3.7872815 0.034635007 -4.6405373 -2.8056855 4.17463 -3.3560302 -1.2150749 9.9160185 -5.2153153 -2.706999 2.6861298 8.753491 -1.7081363 -3.9767213 -2.072832 4.6071234 -5.843897 0.66598296 1.84163 -6.776216 -9.2312355 10.888062 5.4729204 7.567116 -3.3492675 -7.170816 2.2420733 7.7432513 -0.34773362 -2.9902744 10.643527 0.88639647 11.716814 -8.624942 -1.8705881 1.1256604 0.25277922 1.71707 -6.6852775 3.446487 5.041183 1.3203251 -3.1952753 -3.933529 2.157833 -3.3271258 -12.013615 0.39948145 11.596224 1.9964461 1.9309635 -4.069588 -4.286428 9.463515 -3.8772259 0.013219334 2.5578542 -4.031863 14.347739 -6.59256 -1.8228889 -0.707516 10.459818 6.4135337 5.5262766 -1.069057 -15.441144 -2.7610793 8.679346 -14.784896 14.330025 6.1299486 -3.017319 8.952885 3.8149467 2.3840947 -13.242223 11.157887 20.04199 3.1306527 9.660408 2.0748305 9.56173 14.15401 -2.2817638 -0.14904566 2.4817452 3.5769703 17.003029 -1.4834914 -10.387601 17.2148 -8.123599 1.1550125 8.736828 2.3923082 -15.504608 -0.81000865 -0.3676259 1.672037 15.407536 8.833782 9.76076 -5.585188 -12.03425 -1.8305061 -16.294828 0.10059584 -1.7505262 -7.1901402 24.884167 6.7208347 -12.86183 -5.628946 3.3005743 2.9180975 10.518576 -3.209095 -0.9743583 -2.3701415 9.659428 11.164462 0.8978646 7.989959 -4.445572 1.61097 -7.2119794 -2.423497 3.3490336 -6.3538256 -0.18471342 -1.3081073 2.1382346 -1.3767428 9.602958 3.772572 0.88137615 -0.34245932 -1.291361 9.02128 2.8678782 -1.3083067 0.88273096 4.625554 2.2080145 -5.373638 3.768996 9.717865 6.624179 2.6025448 3.3967648 -8.585427 3.149711 5.959912 7.3266134 1.7742885 -3.8222842 0.6456462 -1.3687357 5.5888996 0.57610023 1.0421994 -0.6035068 -5.241651 1.3693209 -10.974756 -2.135286 2.949073 -9.547636 -10.126052 -5.503154 -3.6933532 0.8593477 -1.9398444 3.8765535 4.203585 4.8857937 2.1657891 -3.307045 0.8381347 8.188541 0.77349645 -4.3478413 -6.84436 -3.9004288 -8.691995 -6.767572 2.1607335 3.214102 -2.4920552 3.5156689 0.20505546 -3.6395953 -3.5046105 9.0142765 6.609773 -3.6697266 -0.06362368 2.2107544 6.8177495 2.243509 -12.214743 -4.7529874 -0.89526856 -5.332197 -4.6315928 -5.5642877 1.0275306 -4.2387285 -6.663776 4.306477 2.1444283 6.019846 1.1974858 3.0713449 1.0509644 -0.07230955 2.667915 13.054117 5.4423876 4.0380607 -4.0580034 -1.2778575 -1.300505 -3.2919369 -5.935037 -2.5009701 2.4172354 6.9480886 -10.462001 -9.034329 0.3039835 8.682382 3.2114954 0.82758075 -5.463749 19.208948 -1.1632088 3.1266632 -13.733158 2.5822716 -1.5472032 2.8554707 7.086203	1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-5-amino-5-methyl-6-{2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-6-yl}-1,3-diazinane-2,4-dione is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, an azabicycloalkane and a pyrimidone.
5280721	-1.0278498 3.3243537 -2.9125674 -0.62440854 -2.0111506 -3.246735 -3.0819564 0.6893767 -0.07612246 0.5189919 2.7966697 -2.9070966 0.6499726 3.0064402 1.3681808 -0.55826914 2.4600832 0.5527392 -6.415583 2.6960127 -1.6229119 -3.8652387 -1.3724012 -2.3002665 -1.6977035 0.17710948 -0.51877815 4.9486938 0.13554582 -3.395049 -1.2606785 -2.410666 2.6576626 4.049052 2.02035 3.735395 1.0053012 1.0929213 1.5138526 0.67917603 -1.2750677 0.07832424 1.6526276 -2.4604669 -1.1853937 -1.2709652 1.4145426 -2.5130157 -0.920816 0.7234185 2.6485543 0.2105306 2.1952713 2.239464 1.1594416 1.7357075 -2.410302 -0.9615598 -0.40330034 -0.82254213 0.5847795 -0.490292 -1.1859983 1.8409746 -1.3852792 1.5642366 2.2585087 2.962924 -0.21955565 0.1964013 1.9732594 1.4788518 -1.2237445 -0.6279258 -0.40310863 -1.4037963 -2.5144606 3.8899548 3.694284 3.983836 -0.5115404 -2.2154262 1.132156 1.9824903 0.15367678 -2.1130545 -1.403959 -0.51363033 4.2705135 -1.4094806 -0.5872542 -1.0871968 1.0099226 0.92166716 -1.9149466 1.6626064 0.3511594 -0.3173998 -2.4806132 -0.83254874 1.0323737 -2.7490876 -4.0891967 -1.759057 1.3903702 0.48493612 -0.3214429 -0.48137626 0.093951374 1.046828 -1.2764853 -1.123787 -1.6142601 -2.2424142 1.4234236 -0.17289892 -0.6036663 0.81111884 1.1665698 2.6681187 1.1577966 -1.5722623 -1.3786824 -1.4521087 1.7355244 -2.8793259 3.5563622 2.0932822 -1.598961 1.207749 1.6192818 -0.47710228 -3.973028 1.4343594 4.5052967 2.0441518 0.93982786 -0.6419345 3.1365132 2.7782373 0.79782 0.19716142 -0.75103587 1.4374849 2.7978399 -3.7137666 -2.8442075 2.284344 -1.656392 -1.6716714 1.3911805 -1.7227923 -4.7005324 0.787382 0.9069077 -0.2521315 3.4170814 0.03136622 -0.61848384 -1.9490292 -1.1567823 1.6007439 -0.90878135 -1.2980775 0.91033274 -2.0705025 6.046466 2.6209152 -3.2639344 -1.3620734 -1.1172748 0.9688761 2.9034982 -0.7699704 0.28603506 -1.1580802 2.2753217 -0.09539428 -0.5789402 1.2421236 0.6903759 -0.64315194 -4.850376 -2.0708296 0.5481215 0.5343084 -4.861288 2.1072922 0.5140859 -0.2530214 3.7241142 1.5808312 1.3623455 -0.20368114 -0.959501 -0.22128783 3.9629018 -1.8664885 0.35954148 -0.6012618 -0.7002348 -3.0897505 0.42785603 2.2333877 0.1062391 0.550137 0.70080596 -2.5833716 2.4585392 -0.089876205 -0.62282485 3.2841654 2.6130521 -1.6074883 3.1882334 -0.69619054 -1.4623317 -0.8951057 0.045892857 0.6575763 1.7311383 -2.1401715 -2.0905285 1.0906904 -2.062627 -0.27711353 1.184151 -2.1090488 1.2722781 -0.925589 2.2961383 2.8307302 2.5027492 -0.9998607 0.2998571 -0.13937104 0.34514868 -0.28766546 -2.3415093 -0.9699911 -1.6288177 -2.8358061 -3.149309 1.6123099 -1.1408385 -2.2279506 2.2432525 0.23870346 -3.22798 -1.5924609 2.8470278 1.932456 0.11081808 0.6005232 -0.9926149 -0.9331211 3.1404366 0.08258918 0.3251779 -2.5229266 -0.16868074 -1.9862202 -1.1522175 0.679677 -2.7915804 -0.52005893 2.0044615 0.014525287 0.6213337 0.37426594 0.2962231 -0.75751406 1.0151386 4.380383 2.6284826 -0.87790686 0.434928 2.4924688 -0.83079934 -1.5746521 -5.4238257 -0.7596716 -0.21322031 2.8404963 1.1190076 -0.38021278 -1.0225124 0.3220991 1.5593727 0.2879733 0.7944513 0.5735626 1.8252046 -1.4037178 1.8976634 -1.1934282 2.8417945 0.6096498 0.6153068 2.0405	Trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide is the trans-isomer of 2-chloro-4-carboxymethylenebut-2-en-1,4-olide. It is a 2-chloro-4-carboxymethylenebut-2-en-1,4-olide and a chlorodienelactone. It derives from a trans-4-carboxymethylenebut-2-en-4-olide. It is a conjugate acid of a trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide(1-).
6971056	0.047250748 -0.20761655 -0.4603813 -1.1171224 -0.25738025 -1.0149758 -0.13322395 1.4944992 -0.21440287 1.6208713 1.4003967 -1.0374696 -0.49268478 0.30914834 -0.69905865 -2.104869 -0.022709817 -0.8267747 -2.5735993 0.8464039 -1.1410924 -1.8665907 -2.2916894 -0.98457223 0.65504354 1.500766 -0.26978466 1.3197654 -0.2030673 -3.6132054 -0.3467074 -2.7392936 -1.2906078 2.5179071 2.4224148 0.33720493 -0.26902103 4.619963 -1.0843138 0.43221948 -2.6910114 -1.3511149 0.49138412 -1.1992087 -2.4304178 0.7793958 0.48678753 -0.37549403 -0.034882754 1.3900728 1.7021409 -2.0834868 3.014982 0.5299486 1.4557973 0.10975188 -0.26191622 -0.68254256 -2.1588655 -0.5135836 0.6238235 0.16457598 0.55292803 2.5375144 -0.06293067 0.38529995 0.5354336 -1.134137 0.3805077 0.06885901 0.57763875 0.24788618 -2.5225008 -0.28562275 -1.4723163 -0.16047141 -1.0381619 -0.5759022 0.817954 1.8958019 -0.4563089 -1.4635495 -0.44243252 0.8705096 -0.50343525 -0.83677876 0.7712086 1.2551165 -0.27665055 0.5635115 -1.5217048 1.6683394 0.15441087 -0.49129382 -1.5119394 1.1317111 -0.20851548 0.40405694 1.5609759 -0.68139035 2.045224 -1.2623485 -1.3712944 -0.09359477 -2.1115065 1.0865185 0.11825856 -1.8323326 -0.6370535 1.0887231 -1.5158188 -0.6063319 -2.1207001 -1.1724211 2.0943477 0.7028532 1.8803382 -0.119559646 -0.4786298 0.9747822 2.1896205 -0.3032426 -0.66944385 0.64588886 -0.4756638 -2.8440022 2.0532172 0.35059944 0.05793164 1.6157814 2.117775 -1.9950557 -2.1817403 0.96738607 0.9391561 0.96308905 2.372818 0.8693299 3.6443632 0.1626882 -1.2327105 -0.33583674 -0.11977872 0.22274952 0.8009462 -0.33273745 0.7004177 2.0568137 -1.6600772 0.8636441 0.3179719 -0.54430896 -3.5122933 -0.888035 -0.06321328 -0.2753998 2.163907 0.6215881 1.9285127 -0.22006035 -2.329364 0.92865086 -1.5431933 -1.0303067 0.6881336 -1.7588267 1.4035275 2.3654327 -2.1176372 1.4813932 1.4396827 2.2445364 0.42641228 1.1799729 0.027584769 -1.1458802 1.2614809 1.378813 -0.5078489 -1.9097123 0.46349007 0.5734621 -0.61337984 -0.6924118 -0.60411006 -2.0350225 -2.1007133 1.7461458 1.0818622 1.160301 1.8532414 2.2086082 -1.1342607 2.4762397 -0.99097645 0.3187623 0.7699133 0.5894836 0.24309067 0.78672063 -1.8256564 -0.8091657 1.4162678 1.982043 -0.15859365 -0.99089587 0.4434871 1.3729007 0.047247685 0.7960131 -1.1499714 -0.33099663 0.810678 -2.088606 0.7255041 -0.008336052 -0.7288687 0.36029518 0.32713622 0.999833 0.28657258 -0.38683033 -0.88251966 1.8462389 -2.089476 -1.5606389 -0.7490752 -0.29164797 -0.57707375 0.13458113 1.161043 0.152758 -0.6597374 -0.19303839 0.6510273 -0.010587258 2.058096 -1.9475935 -1.0231762 0.57134026 1.8268408 0.6979967 -0.07912975 -0.67170036 -0.30703855 -1.1543028 0.060032543 2.084122 -0.69362485 -0.74973106 2.8790872 1.1763332 -0.05528184 2.117977 0.49826026 -0.054749444 1.9267226 -1.596426 0.35463345 -1.0737679 2.0420923 0.107779324 -0.9491749 -2.664891 -0.022873908 1.0935355 -0.24040557 -0.2429293 2.6163385 -0.052490838 -0.24863529 -1.6186137 2.8393915 2.8417797 1.6997797 -1.6913799 0.3948902 0.26975226 -2.0272102 -1.9423351 -1.9393653 -1.7286466 -1.758562 -0.9676838 1.0477948 -1.0298346 0.80117834 -0.5213264 1.6647631 0.21224141 2.5461698 -0.3690267 2.509581 -2.2949107 -0.38347656 -3.251894 -0.52116805 2.1118321 3.2662847 1.095011	N,N-dimethylglycine zwitterion is an amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of N,N-dimethylglycine; major species at pH 7.3. It is a tautomer of a N,N-dimethylglycine.
53477591	1.9883667 5.337412 -2.3756826 -2.8343225 -0.5719347 -2.8933282 -4.844886 1.8930331 0.99892384 1.7731723 4.007259 -4.2901354 -0.81698024 3.8869503 -0.00945051 -1.528212 2.4905074 -0.87117535 -7.2015104 2.768345 -3.7911487 -3.110289 -3.1048865 -3.009925 -2.824025 -0.44271585 -0.7680981 4.934155 0.6894624 -3.0715182 0.08514762 0.05424042 2.635377 5.385457 4.327396 1.8006617 0.23811156 1.6701874 2.7252414 -1.0938635 -2.9978874 0.72427523 1.4413375 -2.1125128 -2.273972 -0.7590751 3.0921574 -2.6374965 -0.9803008 1.6703672 4.095665 -0.22844175 2.6950064 3.6958253 1.5342607 2.1274142 -1.0041292 -1.8824221 -3.43274 -1.345274 0.754459 -0.61220217 0.24301207 2.2881372 -2.704569 0.56202525 1.4784378 2.2849774 -0.7935068 2.7060342 0.59565336 1.4569963 -3.7998676 -2.9495065 -1.9305532 -0.21050096 -1.7193561 3.9916594 4.0651407 3.9189882 -1.4240516 -4.1232224 0.21699624 1.8479837 0.033548076 -1.4881072 -0.39283094 1.198369 3.5726404 -2.6832206 -1.3576282 -2.7072253 -1.1048697 0.6804463 -1.8666303 1.688303 -0.44000208 -0.7279885 -2.569618 0.07863787 2.5095625 -3.811677 -5.2656765 -0.8106556 2.0248919 -0.094370425 -0.025786782 -1.0707664 -1.370502 2.1661453 -2.3186443 -1.0997674 -0.94664776 -2.319423 5.520909 -2.6776423 2.3129187 0.7143463 3.6936758 3.5559936 2.7674625 -3.15234 -5.0507617 -1.203547 3.6784413 -2.0824451 7.449507 1.9752661 -1.5030266 2.2632086 2.814303 0.6925897 -7.272047 3.5246751 7.0783844 1.8795034 1.9596426 -0.23932149 5.2202563 3.6004682 0.13959436 -2.685157 -1.2715791 3.3881443 2.7011309 -2.3997622 -3.1524866 5.5487123 -4.786334 -0.24939589 2.6102471 0.2627854 -6.188887 -0.54854125 0.29703385 -0.5595021 5.364467 1.0184677 -0.13235246 -3.3531077 -1.7597443 -1.3100464 -4.600566 -1.6849613 -0.11371997 -6.82357 8.4605255 2.1156595 -1.1234975 -0.30231282 -1.7886392 -2.461314 5.200359 -2.1578865 1.495753 -1.684575 0.54251236 -0.12717539 1.918777 1.0377536 1.7147025 -0.08242574 -0.6364867 -1.9029744 3.4533587 -0.9750788 -2.6884549 1.343609 1.1268245 0.0069711357 7.1413064 1.4208272 -0.29052666 -0.9348521 -3.4156632 -0.31350857 0.0047088563 -3.1429243 0.12415846 -1.658643 1.7006774 -3.2861037 2.1795263 3.7072308 1.10298 2.0250444 0.75012946 -1.6647738 4.33002 2.5127723 -2.264839 4.157066 2.1417215 3.489603 4.03366 2.4482663 -0.5658157 0.15463395 -1.6264086 0.920816 3.0929506 -7.9835854 -3.3823009 0.871785 -3.4461865 -1.9568949 2.2887888 -6.3768663 0.493733 -1.7189457 -0.51163024 3.0463197 1.0309894 -1.2835872 0.03577376 2.170406 2.3248432 -0.44826373 2.0593765 0.9054182 0.89030653 -5.665952 -2.6856267 1.5710026 -1.557777 -1.7267746 2.9857452 2.392499 -1.1026752 -1.2795861 2.51368 1.3329391 2.446558 1.3057508 -1.5464846 2.7281926 3.059139 -4.1204386 1.808328 -3.8711386 -1.1457834 -1.0576514 -2.8340988 2.4621036 -3.7257426 -0.4954626 -1.7136785 1.7485731 1.8528985 1.9067621 -0.050831676 1.2212669 2.6228056 4.4184327 6.377566 -4.198109 3.0866535 -0.16481379 -2.620509 -1.4855906 -2.9270382 -3.6130695 -0.106002524 1.6821511 0.28014326 -2.863085 -0.13006012 -1.4328141 0.46436465 -3.2866154 2.1249304 -0.37859476 3.4294794 -2.64699 1.1639696 -4.401388 1.1731575 1.786297 -1.6068853 1.3976101	Aminocyclopyrachlor(1-) is the monocarboxylic acid anion that is the conjugate base of aminocyclopyrachlor formed by loss of a proton from thecarboxy group. It is a conjugate base of an aminocyclopyrachlor.
6412	-1.2762262 0.24438486 -0.6312033 0.54242915 0.02202775 -3.4640186 -0.76517296 -0.42845505 0.75710857 0.9482886 2.3386378 -1.7349225 -1.1257545 2.4882956 2.127529 -1.4193361 -0.025481686 -0.8967519 -3.9225998 2.4851263 -2.017372 -1.2496345 -0.010658175 -0.88650864 -0.78722703 -1.4148669 -0.7527982 1.5234188 -1.8541994 -0.19864315 -0.5922426 0.12013718 -0.30273038 2.7035758 0.9390377 1.5971025 -1.2613146 1.6477753 -0.47899702 -1.2683054 -0.091627 1.1040876 0.5927782 0.93056715 -0.98306406 -0.7104986 1.7029493 -1.3063853 -0.40220118 2.8622112 0.55765694 0.7067107 2.0582893 1.3882779 -0.33653504 1.92841 -1.8460923 0.7671555 -0.9262493 -1.4818153 0.78969693 -0.6538573 -0.21716514 0.76706266 -2.3074248 -0.10940987 0.7139308 0.104850106 0.82474226 0.5392497 0.67049146 -0.6900144 0.073713616 0.08818188 -0.62741613 -1.6117032 -2.7386005 2.9583254 1.7101703 2.6743796 0.6041114 -1.4405725 -0.62216604 1.1457402 0.018125668 -0.7562302 -2.0002005 0.4809719 2.2160506 -0.18542115 -0.37008208 -0.31501585 -1.122647 1.2642535 0.52328473 0.43286735 2.8426929 -0.96402156 0.006439954 0.5851015 -1.7092001 0.064932525 -2.1171272 0.6715268 0.4443914 0.5276792 -1.174006 -1.7279265 0.6140687 0.584187 -3.8439138 -0.10964085 0.20057553 -1.1876757 0.8922473 0.12615773 0.5327319 1.4460925 -0.6378761 2.4366195 1.9026655 0.48949584 -1.4485037 -2.3645744 1.5623335 -1.1346464 2.660826 -0.88495207 -0.94210994 1.3756949 0.7249159 -0.71394247 -0.65236473 2.140614 0.6047945 0.21710065 2.307739 -0.71386784 1.290275 1.4147751 -2.1303463 -0.13130054 -0.76705873 -0.8319443 3.6880176 -0.9049326 -1.956629 1.7343663 -0.34532437 -0.17737322 1.7336514 -1.7650256 0.98921907 -0.7338527 0.051809587 1.0925428 1.2722313 -0.35194176 1.8366718 -0.36439544 -1.303611 0.22268791 -1.7310119 1.1617422 0.65462196 -0.6854167 2.8797963 0.7330336 -2.1827931 -0.44636887 2.7845962 1.8904538 1.4082516 0.031042092 -0.2203102 0.55427575 2.7194345 2.8006318 -0.39329356 -0.7568468 -0.5700875 2.6155753 -1.234823 0.32117277 1.0446839 0.95603824 -0.19538473 0.4834273 0.8452879 0.24822979 1.2546661 1.6353328 1.9317667 0.97977686 0.15880428 -1.0784421 2.0624254 -0.02817902 -0.25453907 -0.38581076 -1.2075775 -2.197493 2.5051258 2.3701837 0.6329468 1.2795242 -0.51687694 0.9503404 0.75510705 2.298755 -1.4151282 -0.2021308 -1.1999617 -0.12857509 0.73735285 0.49997488 -0.036373623 -0.471208 -0.68920016 -0.7194565 -1.335099 -0.28959855 -1.5747083 1.2498494 -0.2665308 -1.8920516 0.06191688 1.859399 1.0767986 0.7156007 0.58765054 2.9293118 0.07381481 0.5582799 -0.080783516 -0.021832855 1.3048705 0.2789513 -2.7603123 -1.0310936 0.009777725 -0.2591619 -0.27858007 0.19983761 -0.614369 0.50116813 2.104074 -1.4320596 -0.86353344 -0.8571459 -0.46510512 1.1591486 0.8577383 0.19672906 -1.133456 0.045802608 0.22528706 -1.5173795 0.037258714 -0.20946938 -0.042896003 -0.8751302 0.65983236 0.6052062 -0.21970195 -1.9133434 0.13322127 1.0333852 -0.1849883 1.2460209 0.24510317 -1.4976385 -0.041293763 2.6483307 2.8078873 -0.0906318 0.28482056 -0.877598 1.9021964 -0.9345998 -2.470332 -0.6087068 -1.4224025 2.4654174 3.414051 -2.232374 1.9386855 -0.27577877 2.697796 0.6893837 2.7929697 -1.9802561 2.9042609 -1.3761525 -0.35831448 -1.3839629 -0.9927038 -0.15809855 2.2111597 1.2686975	Methyl sulfate is an alkyl sulfate that is the monomethyl ester of sulfuric acid. It is a one-carbon compound and an alkyl sulfate. It is a conjugate acid of a methyl sulfate(1-).
139036278	-1.2837497 3.900932 -3.3431911 -0.5896221 -2.1151383 -2.0458798 -3.2978914 0.6983251 0.63248557 0.65959245 2.6053596 -3.2972565 1.0418566 5.5003247 1.7121711 -0.5248842 1.6055856 0.86602294 -6.3914933 1.9930711 -1.774177 -3.4943924 -1.1061846 -0.7041037 -1.2483615 -0.46342486 -1.0268606 3.0781608 -0.16181955 -2.4995866 -1.6734592 -1.6226931 2.4048486 3.723161 1.4363055 3.6816707 0.3946898 0.2733769 0.88490534 -0.0638004 -0.28760734 -0.9967308 1.2658252 -2.9381504 -1.2737315 -0.974646 1.8742969 -1.9632428 -0.95098907 1.0055617 3.0601377 -0.35681474 2.16163 2.305681 0.09968877 1.5994812 -1.4567368 -2.7615242 -1.6320386 -0.65999126 0.022717476 0.13294998 -1.423877 0.6628262 -1.2866536 0.3399692 1.5483676 3.9125614 -1.4173224 1.4505917 1.4360682 1.1647899 -1.0779722 -0.7245658 -0.073284544 -1.653606 -0.79949546 3.5219321 3.8201506 3.8454316 0.61958295 -2.6315994 1.928265 1.3553259 -0.21923132 -0.5526557 0.82975435 -0.29018348 3.836615 -2.535918 -0.9269483 -1.1043056 1.034486 -0.4549492 -1.4183179 2.8123665 0.7331562 0.2956834 -2.2462192 -0.8945868 -0.23266146 -2.7350788 -4.5471272 -1.7357061 2.8396175 -0.4730732 0.9638797 -0.5926995 -0.6869474 0.7895181 -2.1690488 -1.9580332 -1.6171132 -1.9976952 1.6185565 0.50406337 0.13427968 -1.4073154 1.1415195 1.8025926 1.2335159 -2.0867658 -4.057154 -1.6532437 1.6748636 -1.886965 3.0363283 1.2843583 -0.3535231 1.3991902 2.2822435 -0.3730843 -2.8890295 -0.6924064 5.268488 1.7587799 1.7914845 0.29476675 2.532296 3.7105193 0.05656406 -0.39103276 -1.5409317 1.8404531 2.5107832 -1.853048 -2.3243473 1.2771847 -1.6570114 -1.0340972 2.5996857 -0.8242068 -7.0737104 -0.051331636 -0.8356642 -0.48877716 4.2090096 0.39734417 -1.8030157 -2.4222887 0.958597 2.0316427 -2.4912376 -0.67363125 1.8128053 -3.077111 4.5955772 1.1315961 -2.0777006 -1.9492991 -1.2867509 -0.42103598 2.9616356 -2.0567176 1.3229554 -1.5240891 1.4393297 -0.6888099 0.2358437 2.7657619 0.7149308 -0.61532366 -3.7192461 -2.3094108 1.0444144 -1.2421081 -4.045919 3.8988562 0.2652278 -0.38711736 3.6210716 2.0708342 0.92152166 -0.89538103 -1.8961641 0.39462763 2.7157228 -2.173783 -0.4119477 -1.2674243 -0.09195715 -4.3250184 0.8485181 1.793164 -0.39928135 1.8386728 0.30239132 -3.0940623 2.7327068 0.7393684 -0.15070832 5.2277083 3.1339166 1.1018933 2.7568936 -0.7283932 -1.4773139 1.0179756 -1.2086648 0.20962667 1.6408776 -5.267046 -0.65934926 0.8858728 -2.914955 -1.9899087 3.584448 -3.4606447 0.86662626 -4.1474347 1.496936 2.8305151 2.733967 -2.0449235 0.8256829 0.5904736 0.86573243 -0.43153763 0.6720859 -0.890305 -1.1530069 -3.2758203 -2.8690007 1.1002603 -0.9624567 -2.478639 2.5361488 0.62685984 -1.5631515 -1.2820863 2.729283 1.4307437 0.1113998 0.33551726 -0.90472585 -1.1162878 2.2019596 -0.76326936 0.9827795 -2.0082197 -0.13625935 -2.060313 -2.5979824 2.986287 -2.7560687 -0.52176404 1.0858022 0.24372843 -0.04814156 1.4561586 1.2095016 0.4270226 -0.1537318 3.8902326 2.826606 -1.473628 2.3390324 2.7492266 0.45571342 -2.3121333 -3.520284 -2.373788 -0.8868673 2.0851543 2.5863404 -1.3324229 -0.8009864 1.2320838 1.3916333 -0.48457575 -0.2549306 1.5012269 2.6323245 -1.236835 1.4012735 -0.9096859 3.1679845 0.26637408 -0.49423823 1.1479645	6-chloro-3-hydroxypyridine-2,5-dione is a monochloropyridine that is 2,5-dioxo-2,5-dihydropyridine which is substituted at positions 3 and 6 by a hydroxy group and a chlorine, respectively. It is an enol, a monohydroxypyridine, a monochloropyridine and a pyridone. It is a conjugate acid of a 6-chloro-2,5-dioxo-2,5-dihydropyridin-3-olate.
25229586	7.382675 22.873215 4.997972 -11.499447 9.668651 -27.968204 -3.8368247 19.867105 1.2239367 15.009815 17.649862 -21.401834 -1.2683691 5.658951 4.0316243 -10.562819 4.84355 3.5673416 -39.51156 13.563402 -24.25243 -20.669937 -17.974068 -26.880642 -17.674423 13.269751 4.6431565 23.456161 -11.676422 -17.175436 1.4340764 -3.7100987 2.4503534 20.10827 23.630043 12.394858 -0.94601023 30.241505 -2.4106684 8.938401 -14.81218 -6.4443107 -5.8109245 -8.815852 -27.115683 -0.7567047 4.522198 3.214497 -2.127681 16.204924 24.946737 3.2089372 16.154697 14.874975 21.763334 -11.5247755 4.810237 -1.3547285 -7.124997 -15.742703 2.8814268 -21.842674 13.305423 26.777761 0.85668546 -0.81744504 4.659735 0.35254607 6.9769807 2.8225276 -0.07477887 5.4798307 -23.90781 15.230279 -2.3416681 3.728405 -17.312304 14.022039 6.3668666 7.391122 -14.796143 -10.684547 0.09053263 14.567084 4.0219455 -4.008469 16.170473 8.896013 26.177279 -14.498163 -2.2506442 3.8047543 11.518143 2.3595114 -4.772175 -1.3265661 14.592104 -3.1459367 10.427633 9.952903 14.935866 13.462485 -15.885569 -2.8690054 -7.630653 2.1254961 2.4740696 3.108575 9.920195 29.279837 -21.579731 1.0532877 -18.16766 -3.6667776 15.102951 -4.4695697 -3.8715277 5.602317 18.06853 20.932367 25.994982 2.955196 -32.023506 -1.1124462 13.277771 -31.741419 33.35657 23.38678 -3.5239139 24.453396 22.713882 -4.9393897 -20.738401 22.611107 31.731915 -2.9773774 11.396214 3.2147353 37.407825 14.245192 -8.140667 -4.660199 4.657865 20.497742 36.219814 -34.256493 -10.982812 34.45764 -30.008917 5.70373 19.277136 -0.096781574 -28.502234 7.0799456 -12.796883 9.384852 25.149342 29.364536 35.07123 -11.727759 -21.005896 2.5425885 -27.00709 -15.8315525 14.755853 -9.43103 35.19928 18.749786 -18.383839 3.8461955 9.659963 19.27315 11.261669 -6.1017823 -0.8424897 -6.6615944 35.377636 13.388739 -13.376212 -16.000261 2.455143 -1.7069964 -10.663698 -0.77223754 21.624239 5.9737587 -3.7129269 -3.8708596 8.393153 6.441204 17.442913 22.041334 -0.07417564 -5.047648 -5.504208 9.248754 2.7411299 2.3737862 1.8773469 -0.82139355 -13.642947 -11.490526 15.076738 18.329853 5.0096793 -4.15404 2.9036353 -3.6415758 11.927693 13.722144 1.6451244 3.7681353 5.0096025 -3.9642901 0.43751186 11.233695 -12.427927 7.304265 19.517876 -5.55072 -6.807296 -3.9335394 -11.180283 12.066031 -32.00896 -8.454157 -10.55241 2.4029825 -4.2187877 5.2751412 -0.76672566 14.140161 -11.80748 -8.903969 0.14033997 1.9532753 26.98481 -2.866942 -7.121758 -3.8493412 5.0323963 -2.921711 1.9352055 -7.4704285 16.038128 1.4532479 3.1262822 -11.775458 -7.5504236 4.6445937 19.151482 7.286081 4.0396256 3.4760249 -2.260622 5.6135983 9.31866 -26.982195 -11.391579 -5.502235 -2.2655327 -14.144878 -4.4204135 -6.489648 11.398202 -3.8493102 9.194727 -3.9036376 15.460373 -8.980373 -4.272392 2.0424387 12.60065 -0.76185215 22.707136 14.9507675 -7.7071147 -17.517546 6.447691 -1.9275036 -3.1087053 -7.8362956 -10.14278 -1.2670825 19.64076 -6.743126 1.341071 -6.3620014 13.970759 -1.3040243 20.24963 -2.33507 19.823452 -6.3828006 4.9134 -24.942503 2.745754 7.7076974 10.314817 12.06543	3-hydroxydocosanoyl-CoA is a 3-hydroxy fatty acyl-CoA in which the 3-hydroxy fatty acyl group is specified as 3-hydroxydocosanoyl. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 3-hydroxydocosanoic acid. It is a conjugate acid of a 3-hydroxydocosanoyl-CoA(4-).
5468	-0.71847063 4.9735065 -3.0531003 -2.9241307 -1.103644 -6.406954 -3.0266817 2.848221 -4.8693457 1.7835534 3.3684835 -4.757437 1.7031498 3.1433141 1.8651125 -2.2391827 0.79704 0.47293746 -6.0833 3.694479 -4.454118 -1.6691644 0.42673182 -5.8342147 -0.34817913 -1.1608893 -0.6267666 4.489343 -1.9740057 -4.8309793 -2.1933763 -1.4561374 2.47008 3.7651088 -0.05891553 4.583356 2.2280023 1.4875536 -0.44830376 3.1112816 -2.9687686 2.674495 1.7125832 -2.4575663 -3.8921938 -0.9113996 6.379785 -2.7669866 -2.2119515 1.1137435 6.0317197 1.1861484 1.7190267 2.6379042 -1.1831167 -0.4822072 -1.6982087 -4.461277 -2.8234518 -0.57369244 -0.27560428 -1.2778872 0.8862154 2.9142876 -3.6181083 3.8445344 0.21008421 0.6121406 -0.7535354 1.531132 0.5875876 4.964863 -3.5183496 -0.54523414 -2.651512 -2.1821072 -5.0545816 3.0307088 3.9165528 6.107012 1.192658 -3.5807228 0.7494305 1.5782835 -1.1982275 -2.6636658 0.16594198 -0.53460675 5.6662 -0.08403033 -2.47292 -5.4379077 -0.748752 3.3883727 -0.25275862 2.3240223 0.7092837 -1.3994572 -6.272584 -0.33048543 -1.2175481 -3.5661094 -3.5516617 -2.9843383 1.6453577 -0.20702265 -1.4482195 -3.2956994 0.13584697 1.7671542 -0.9271921 -4.457224 -5.4161043 -2.0529861 2.507297 -2.1505795 4.3024726 2.6680396 -0.37778482 4.664896 0.3095897 -1.8735873 -3.5283027 -1.2025031 5.1028037 -4.834753 5.193537 5.2129364 0.54835445 0.40571085 5.6285605 0.20378575 -7.3383307 1.9795415 4.239521 1.5581766 -2.8197591 -4.1494336 2.0079987 2.4644678 -2.3892176 0.94093645 -0.27855206 3.2435784 8.934797 -6.106725 -1.732526 1.954499 -3.8416576 1.8416975 6.0449767 -5.2827725 -8.24614 2.1241288 -0.51206124 -0.9898627 2.9986258 -0.18119729 0.92891896 -6.4426303 -1.0223839 -0.48104322 -3.0216582 -2.1728442 2.1426575 -3.8588781 8.862792 3.820696 -2.7237306 -2.60765 -1.3844196 -0.4700781 5.4421372 1.0622563 2.713248 -3.5766068 5.385484 1.4881973 -5.8314834 -2.3398669 7.452141 -0.9377945 -5.050292 -0.9378006 3.357788 1.4234978 -6.7404904 2.7726104 -1.3624158 0.6387108 7.873422 -0.47873136 1.4170232 -3.2277808 -4.127024 -2.5971985 4.1227713 1.0077306 -0.9288036 -1.1399608 -1.1285082 -6.5213943 1.4582962 2.9579456 0.15653 0.7010444 2.2433002 -1.9145181 5.4413257 2.8879466 0.047174647 4.8649607 1.835721 1.9361848 5.6783433 1.7247316 -3.7060802 1.9135362 1.0877029 -1.810771 2.3102632 -4.2027383 -5.814978 -2.3778822 -7.5697675 1.0866361 3.6163177 -0.34768263 -0.47101957 -0.9657716 3.2059653 8.048512 -0.18189418 -1.9625826 -0.76809007 0.12380414 -2.893759 0.19270465 0.6406851 -0.68909526 0.31759977 -3.1232467 -2.2287943 0.9824287 -1.8987247 -3.1006525 2.5110576 0.650318 -4.922246 2.1987648 3.0652173 5.537646 2.4968686 -0.5007486 -4.3287497 0.65158707 3.5000575 -1.8072709 1.3739041 -4.6899185 -1.0518162 -2.5578544 -4.7252803 1.8910258 -4.324422 -0.74952227 -0.52083206 0.8211938 1.4634572 2.2858658 1.0525564 -1.2664441 2.3152514 7.0227723 7.140412 -4.22092 1.7882853 4.076746 -1.7008944 -1.3986373 -6.2749257 -4.327409 -3.2542567 5.1019464 2.5208528 -1.700378 3.9941945 0.18275982 2.4987078 -0.83488315 4.0597024 0.34618208 4.1961017 -3.43845 0.51180094 -4.0065045 0.391223 1.0227153 1.8371595 2.877554	Tiaprofenic acid is an aromatic ketone that is thiophene substituted at C-2 by benzoyl and at C-4 by a 1-carboxyethyl group. It has a role as a non-steroidal anti-inflammatory drug and a drug allergen. It is a member of thiophenes, a monocarboxylic acid and an aromatic ketone.
65351	2.7753723 2.720034 -0.4830772 -1.5180422 -1.1174637 0.37489986 -1.2000767 1.9994317 -3.081724 2.2150633 3.045712 -2.2016382 0.12081033 0.8364707 -0.51418424 -0.4840362 2.3536594 0.53893113 0.16810578 2.939464 -2.1386058 2.4059765 -5.5217566 -2.5989676 -1.1594043 0.76004577 1.2416663 3.123135 -0.9296618 -1.2558692 0.24145404 0.8651528 -1.0878145 2.787179 2.2873492 -1.5635701 1.4162449 1.2275279 0.37442154 -0.8432566 -2.4764879 -0.45668927 1.4099402 1.0322121 -1.014633 0.90554094 1.0309364 -2.1929166 -2.90752 -0.5455379 2.5519903 -0.44568872 -0.9983194 -0.39771986 -0.27677876 0.81276286 -0.6250465 0.7808739 -1.6997963 -0.15097348 2.6048288 -0.9705169 -0.26572558 2.9567382 -0.7152252 1.7026029 -1.7902814 -0.18799977 0.7377417 -0.28021628 -0.8367337 0.6027274 -1.9274478 -0.81951046 -0.08843411 -0.27751333 -0.11551182 2.3603125 1.8211961 1.8016561 -2.1583595 -1.7861521 -0.8758614 3.4886525 1.9593064 -2.6969194 0.8217756 -0.56636643 3.5431788 -1.626122 -0.08855906 -0.31175777 -1.7697744 1.6155831 -2.521923 2.1470459 -1.5203604 -2.1478567 -0.9538474 1.1083281 0.6790173 -1.4887925 -1.8571209 0.22553822 0.11045201 0.5627455 -0.23711501 -1.1931908 -1.751972 3.5620508 -0.07415478 0.23154949 -0.44859067 0.782174 1.7414229 -1.5582662 -0.15270957 0.48140785 1.0727352 2.4196117 -0.36804748 -0.5219597 -0.8173648 0.79465336 1.2998378 -2.360986 3.3752017 1.4968626 1.6197028 2.7869678 1.86743 -0.5444529 -5.228218 4.211239 2.2252855 -0.8897515 1.3678145 -0.31966075 1.6415371 1.1008698 -0.3027658 0.51794416 2.7197454 1.8036578 0.84756106 0.22686616 -2.7940907 3.8452864 -0.46607405 1.7588987 -0.8550994 0.53196126 -0.17072244 -0.3117875 -0.7809228 -1.165992 0.12432506 0.6798461 1.982549 -1.1656862 -1.5979557 -1.9497541 -4.4744673 -0.2314184 -1.2313184 -3.3818848 3.917355 2.4091206 -1.1703526 -0.7583355 -1.7676458 -1.704341 1.322672 -0.46850652 0.13638508 0.7190849 -0.12547933 1.4074585 -2.1417723 0.57722896 2.1092596 -0.008206349 -0.11759111 2.1025524 1.7566131 -0.40378314 0.2137694 0.19946575 -1.5070838 1.0643665 3.506583 0.34501088 1.4579687 -1.109375 -2.2068512 0.8133158 0.93969834 -0.35553193 1.1140523 1.607155 2.7403402 -0.32787958 1.5176075 1.5096241 1.1898556 0.7464132 1.773692 -0.29401094 -0.6220164 3.5282304 0.7086357 0.0031218529 0.87629676 1.3773329 3.7814186 0.24265172 -0.2827226 -1.8370126 -1.1086271 1.6175363 3.1078935 -1.8453308 -1.1976142 -2.577314 -2.3053825 -0.7359973 -1.0104471 -0.9234399 -0.47044176 0.9021516 -1.5516893 -0.8548261 -0.37242156 0.20048784 1.1366732 1.7702951 -1.0618539 0.36383295 0.06812079 -0.9634742 1.17907 -2.6379952 -2.9046829 -0.78157806 -3.5078351 -0.6058007 1.0386422 0.17017262 -2.8547196 0.68722343 3.3499553 1.7378805 4.630403 1.0437369 -1.0518812 2.3635948 0.9188236 -2.9030297 -0.15851724 -2.5865884 -2.336635 0.08223553 -1.8144525 0.5709878 -1.5603588 -0.6820015 0.023678683 0.16550496 2.8635442 1.7134136 -1.0003794 0.44353995 1.2169824 1.4192213 2.5993562 -3.3149424 -1.4508599 -1.1439973 -2.655152 -1.9488728 -1.8782809 -1.2929971 -3.4566524 -0.55878687 1.3306057 -2.00752 0.09322873 -1.3939406 -0.081455454 -0.03939259 1.116 -2.041544 1.7648764 -0.6304893 -0.15340409 -2.905903 -0.023899876 -0.11441672 0.32754946 1.041812	Pyrrolidine dithiocarbamate is a member of the class of dithiocarbamic acids that is the N-dithiocarboxy derivative of pyrrolidine. It has a role as an anticonvulsant, a neuroprotective agent, a radical scavenger, an antineoplastic agent and a NF-kappaB inhibitor. It is a member of pyrrolidines and a member of dithiocarbamic acids.
69698	-1.2883732 2.7475457 -2.4266834 -1.6184964 0.19538629 -4.643148 -2.6781254 3.1863472 -0.025698975 1.3487345 2.0369658 -4.782863 -0.075713046 2.887704 -0.21658742 -2.3821595 2.3448377 0.108858466 -5.0077505 2.7891905 -1.3996269 -0.7556033 -1.7870021 -1.9251112 0.47034362 -1.4718913 -0.5745295 3.0050423 -1.3825107 -4.326579 -0.12887695 -1.1852013 1.508605 2.1502197 0.5834021 1.2022743 1.743566 0.97904885 0.0818529 0.7748127 -1.008844 2.822277 0.20601103 -2.1378508 -3.053004 -0.35881546 2.2711926 -0.91353154 0.07508424 0.22895807 3.0429206 -0.9274436 0.74489486 1.5928096 -1.1960593 -1.7726218 -1.7525612 -4.1664486 -3.1209173 -1.0830351 0.4307688 -0.12115983 0.3867778 0.18617946 -2.4931588 1.927268 0.11325158 1.2573354 -0.82102 2.3438766 0.60866743 0.05679533 -2.2430706 0.15372977 -1.3710184 -1.3001442 -2.581635 1.1715838 2.8906863 4.4596853 0.17255697 -2.5238783 -0.68044287 2.0438752 -0.91196364 -0.8296491 1.7268443 -0.038029842 2.0361576 -1.9416889 -2.3198454 -0.85595894 0.30147624 1.0524178 -0.81906223 0.72003406 0.27435827 -0.82214195 -2.36853 -0.5110792 -0.9515717 -1.2672029 -3.0979543 0.22166988 1.4694984 -0.11342642 2.0069513 -2.4313025 -1.4800843 2.4796379 0.4027855 -1.4416528 -1.8241296 -1.0490102 4.3194513 -1.5867456 3.819793 1.5674224 1.2894179 2.3877506 0.09965423 -1.5098898 -1.8123826 0.3904639 1.6606684 -2.0892062 3.5491188 2.9857585 1.1173066 1.5183811 3.5959756 1.0603625 -4.4715033 2.79564 3.856404 1.1022459 0.37069044 -0.3783805 2.3731775 4.011748 0.55198246 -0.8119173 0.023146538 0.8150024 5.183762 -2.0972435 -1.4064629 3.4963229 -3.4128795 0.21262127 4.301451 -1.4377648 -5.6976895 0.17475925 -1.051311 -0.7785521 2.1614466 0.83933973 1.6967193 -2.994834 -1.7275026 -1.0210143 -3.4782414 -1.2691289 2.2796965 -4.1953826 6.3465037 2.2558234 -3.3320084 -2.1642976 -0.08305982 -0.4264374 4.92257 0.56647 1.3572234 -2.016188 2.0309653 1.6358216 -1.6528046 0.17413071 3.2338684 -0.854744 -1.7519981 -1.2200227 2.1252124 -1.310787 -3.335523 1.9502167 -0.5435244 0.59997195 5.2439165 -1.1956927 -0.4429655 -0.28777906 -2.6198993 0.3337704 1.4730911 -0.24021088 -0.1998679 0.63873816 -0.038348578 -4.686 -0.77149236 1.2346123 0.45856225 1.693536 2.8907642 -1.0537081 3.2573123 2.284887 0.4533068 2.8019667 0.9926012 1.9553604 1.6899804 1.6622094 -0.9006002 1.8395783 -1.0102824 -1.2215736 1.3430163 -4.4032125 -3.872179 -0.97916967 -3.4813635 0.83550453 0.9132645 -2.3233519 -0.7279196 -1.5852243 0.58228934 3.3233004 -0.9423792 -0.5118813 -1.2051775 0.7899076 0.06604428 -0.4479713 0.27690664 -0.30632856 0.66917616 -2.1837537 -3.378235 0.60981226 -0.9081954 -2.743351 2.4521508 1.4743524 -2.5294566 0.32558107 3.1305285 3.0315151 1.3059925 0.14701957 -2.2619748 2.2616146 1.3073149 -2.3274817 0.9198022 -3.1968348 -0.1821704 -1.8899492 -3.2303996 0.5712595 -2.0948234 -0.11818926 -0.9703523 2.030939 0.59139735 1.1499977 0.92336965 -1.599103 1.1830509 3.8408177 3.9617538 -1.9169557 1.3969015 1.5539452 -2.0773351 -0.7392206 -3.0842872 -2.21496 -1.9947737 1.9984711 0.6239628 -2.2318974 1.3253434 -0.07303873 0.92257833 -0.7645644 1.6530281 -0.90497184 3.9729817 -2.1138928 0.35334334 -3.3018315 0.80960256 1.2043955 1.0658352 3.0091887	N-methyl-6-pyridone-3-carboxamide is a pyridone that is 2-pyridone substituted with a carboxamide group at C-5 and a methyl group at N-1. It has a role as a metabolite and a mouse metabolite. It is a pyridinecarboxamide, a pyridone and a member of methylpyridines.
66123	5.694303 6.02748 -0.5873419 -2.4530895 -2.393756 -0.08052291 -6.333782 1.3310869 -2.022187 1.04203 5.4455667 -3.9052684 -2.468999 7.042765 -3.1640873 0.53875446 6.075996 2.5361643 1.884342 3.999877 -4.4788 6.247495 -8.555188 -3.78793 -2.4514892 -2.6658192 0.7738774 5.9788375 -2.6492004 0.2635356 0.5943842 0.0258202 -0.30046868 2.545488 2.3699453 -2.5234792 3.7835982 0.4678145 -2.0656874 -1.5745 -2.897957 -1.4061795 3.942625 2.7547386 -0.7638692 2.1965327 2.2900178 -3.9074254 -0.34629336 -4.9595275 3.62241 -1.8989022 -1.0671462 -1.052242 -3.8681185 0.15610377 -1.1255982 0.77360535 -5.0716248 -1.2664658 5.520813 -0.66597176 -2.4930532 4.7232285 0.22872768 -0.4337434 -2.3960485 0.30112278 0.77735794 0.3001601 -1.4294106 -0.5856132 0.6054332 -2.4750648 1.6340908 -1.4247589 1.5421196 5.9793477 6.1084266 1.8995769 -2.38169 -5.2712803 -0.21489334 6.352405 1.0641408 -6.5569706 1.9598217 -0.38266826 8.360514 -5.63917 0.34311754 -1.2518797 -1.5349913 -0.124341995 -7.2928596 6.2196426 -4.75923 -1.9367208 -2.9673083 2.3865194 0.5267343 -3.1780744 -4.918869 0.12530337 1.1844902 1.3164332 -0.6761611 -1.9156501 -2.918833 5.6750684 0.03613103 -0.34255236 2.4415348 0.6207415 7.713679 -4.5818934 -4.438598 -0.6812903 5.8913593 2.121099 -0.96763146 -0.4334907 -4.2813377 2.6864412 3.3864286 -3.5490546 5.3320165 4.2764564 2.597509 3.6481009 -1.0660216 -0.63036937 -8.824175 3.666882 4.5170507 -0.4448454 5.3118734 0.85225993 1.6561449 2.194741 1.0341911 -0.39409885 5.4940042 3.163154 1.979528 2.73355 -4.582898 8.205098 0.65563244 0.784485 -0.5608714 0.7189879 -1.3538352 -2.6782458 -0.27478242 -1.2715493 -0.09415072 3.5635633 3.116924 0.87606204 -2.995402 -2.2257304 -9.750662 -1.272502 -4.674494 -5.9603233 6.5876913 0.676652 -2.7751026 -1.5527221 -2.9042318 -2.2003534 3.4857252 -2.9182568 1.5747089 1.7034001 -1.4576681 3.692422 -0.6525923 3.8565469 1.750247 1.8520733 -0.6281927 0.7267057 3.1799452 -2.5594885 0.7643125 1.235883 -0.29395336 3.0891933 5.9330635 -0.36931992 2.8251417 -3.056826 -4.0397096 3.5367904 -0.1915983 -2.644618 1.1320944 3.486298 6.437521 1.2214948 -0.13194427 -0.22065297 4.414888 5.1667714 4.3228564 -3.5957632 0.5494409 4.775081 2.5828996 -1.5527718 -0.7312109 3.5922961 3.1770532 -1.3249841 3.7280505 -6.069838 -4.863718 1.7480501 5.775523 -5.7289944 -0.7004486 -6.402659 -1.8029401 -3.3853881 -1.0482631 -5.1425495 -1.2272518 1.0268875 -2.5746436 -2.5317316 3.041123 1.5761654 3.1702728 1.2592577 -1.5395404 2.278638 0.98888814 -0.7567924 0.8878945 -7.7282386 -6.0453467 -0.35923207 -4.2658234 -1.5658565 0.8822756 4.059677 -4.397127 0.46691853 7.0286846 3.8840816 6.8699794 -0.5839491 -2.3378046 2.0079877 2.032167 -3.9727464 -0.47700173 -4.845755 -1.6730344 0.56968194 -4.029131 1.4085262 -5.735527 -2.691695 -3.2584393 -0.7997456 3.5257022 2.076644 -0.03512416 0.059766803 -0.8242806 2.4433556 5.8889046 -3.8416414 -1.3100123 -2.726151 -7.893757 -3.1527793 -5.3108144 -0.12858112 -5.8818245 0.39488143 0.63402116 -2.8343112 -3.293778 -0.8937384 -1.3490626 -0.9855193 0.24912274 -1.5240095 7.354219 -3.029984 1.5345345 -2.6662216 -1.9182513 -1.7675016 -0.9456777 0.52124476	1,3,6,8-tetraazatricyclo[4,4,1,1(3,8)]dodecane is an adamanzane which contains four one-carbon chains and two two-carbon chains linking the nitrogens thus forming a cage structure.
86289584	-0.07259345 21.715763 11.414712 -17.349068 -0.13869226 -42.217762 -3.1503873 8.212256 7.107704 13.404841 13.959333 -20.709677 -12.565576 2.2243917 4.430428 -9.988684 6.741512 -4.719851 -54.37814 19.065767 -21.239119 -35.547947 -20.021936 -31.31296 -18.137306 18.126139 9.817812 25.648859 -8.05838 -21.832512 7.5851035 -17.121689 0.7740252 26.129412 38.962162 12.883253 -17.261616 40.48987 -2.5394506 13.744169 -21.874935 -7.8903646 -0.7421961 -2.4767869 -22.420132 -0.271971 -6.352567 18.982782 -7.3625445 44.871716 27.333838 2.1397219 27.22389 14.59717 31.957584 -9.765796 -0.43848327 18.90017 -5.008215 -10.959056 7.2634716 -31.518715 6.8163905 33.760906 -1.4258313 -0.18395731 10.960904 2.645101 5.0109305 -15.995765 0.86065626 5.3494244 -28.347218 14.052139 -5.492625 -7.923293 -29.982168 26.951424 2.487301 8.787015 -30.320402 -16.9704 -7.1092305 18.603828 15.33514 -8.449934 19.732052 11.2251835 36.184906 -13.345064 3.3703732 9.583197 7.773011 5.7894983 -2.5908537 -3.1090934 16.475178 4.0659585 4.3279157 6.267788 27.410515 5.3932934 -31.861958 -5.505797 0.56597626 12.605423 -3.9263988 6.332108 7.8026857 26.519836 -21.477919 15.398961 -10.234333 -5.872938 29.014223 -17.444614 -12.909992 17.619652 28.542938 29.705265 33.448547 12.743239 -30.627478 -6.4907885 22.106716 -55.910545 38.75293 36.290127 -18.11142 24.780449 19.67009 -0.81178796 -32.574257 35.5848 47.62789 -0.7897708 13.366241 -1.7242099 54.049335 20.685995 -23.369896 -0.09373291 7.2102404 19.120443 55.013775 -43.776848 -20.494041 46.13495 -32.82769 4.10392 15.327113 8.644997 -29.867613 12.635563 -5.480673 14.264785 40.23099 36.12802 57.66796 -9.648689 -48.140038 3.3780088 -25.335554 -15.059102 22.147125 -3.4329937 55.700516 26.698204 -28.370096 13.991474 18.34158 34.45482 12.351665 -4.2941585 -11.567691 -0.25376904 51.530148 35.75226 -27.654045 -28.960144 -14.4290905 5.0729947 -26.7649 7.9497104 15.542348 4.272679 -0.73754 -9.980709 18.169155 16.169935 18.233812 31.766937 0.56651676 6.507667 1.728488 15.672108 9.296096 14.3851595 14.410104 5.195168 -10.004529 -2.0850272 15.757163 28.44476 13.045927 -15.516123 0.9720888 -0.61420697 1.2514098 13.269289 -0.56454307 -6.6938453 -2.8016677 -20.67128 -5.411525 13.632727 -17.635334 -5.2164917 24.172 -14.022576 -7.1508512 11.824227 -11.647335 25.826096 -41.689102 -10.402623 -24.66347 9.5339775 -8.065097 25.22698 0.2625559 8.023838 -6.8046556 -7.245906 2.2835608 0.028086148 34.560444 0.29656285 -33.554287 -12.352924 -2.8942945 -6.480408 5.1437783 -10.975095 22.33237 8.573739 3.9241285 -14.9664135 -13.50694 12.035855 19.50265 5.302873 -11.002564 15.140345 11.819014 5.441122 13.524574 -34.338753 -20.931334 -1.7290707 -6.2928886 -21.760979 2.5024447 -9.66158 13.159654 -6.8914723 14.260328 -0.073435485 33.26904 -13.51189 -5.7723637 -4.5859275 1.3654804 7.3465905 28.254183 42.581177 -10.09606 -16.983059 22.998165 4.0802197 -9.877122 -2.1333587 -0.46775258 -0.64994276 33.95521 -6.9597416 -8.854117 -4.992214 31.734324 14.345916 27.857061 -9.112353 43.237823 -7.225748 10.880772 -41.167526 2.1548564 -6.850282 23.300293 16.509357	Ganglioside GM2 (18:0) (1-) is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy group of ganglioside GM2 (18:0); major species at pH 7.3. It is an anionic ganglioside and a beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-). It is a conjugate base of a ganglioside GM2 (18:0).
91851074	-2.0635898 9.764977 5.780763 0.36359102 1.2713976 -25.142185 2.340042 -0.9788823 15.641001 4.5448327 -1.8791751 -7.103972 -12.080434 10.155642 6.1477695 -2.7250433 6.449723 -9.716506 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202888 -12.116835 3.6525247 2.205083 6.6143055 2.3704212 -6.76058 2.215778 -1.1922061 4.412543 10.64826 21.612852 -0.39330232 -5.8618097 11.708778 2.8381042 -0.13676752 -14.919444 3.7696133 -2.411862 1.9644978 -3.5888467 1.0260633 -0.81063986 7.948202 -1.1845601 25.397507 8.108898 -3.349309 11.587837 0.17547329 18.08666 0.9401362 -4.9625025 10.897422 -4.13095 -2.1105661 4.8483095 -9.430394 0.4831769 6.732959 -6.5756145 -1.121744 4.0510726 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708822 6.0016313 1.5792538 -7.4808197 -18.778944 14.542602 -2.480696 2.2716703 -9.036621 -9.181408 -5.766331 2.772937 5.329706 -1.4109303 12.039173 3.2024045 8.492265 -4.877796 -0.8040017 -1.7426518 -0.47096908 2.4569407 -0.786782 -6.379715 10.572631 4.461856 -0.024191007 -4.3860254 10.695211 -0.51425904 -16.574554 -0.29122782 12.221344 5.652648 0.42368227 3.583502 2.7334888 3.986465 -8.208828 7.665515 6.616148 -3.5655181 17.857899 -11.711646 -5.8087354 5.242925 13.029786 9.221865 12.117586 3.396108 -15.278109 -4.6969204 5.992447 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.7951474 4.718785 -12.701147 17.519434 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.9626519 5.6210523 4.1253657 26.9303 -7.1906304 -10.440322 18.550915 -15.252853 3.3031316 12.598663 4.5629306 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.48181 22.842836 -5.5613875 -20.946596 2.0220385 -9.382182 -0.96448976 7.034372 -2.9003053 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.460656 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.6616962 -12.485176 -0.47631437 1.7753136 -5.0790563 5.5634923 -11.128672 3.085444 -2.3031795 8.164759 6.598734 2.4498441 8.263756 0.9709384 10.112076 1.5765296 1.5789735 2.1994355 2.1389039 1.7463208 -1.2668686 6.7114873 15.190016 6.9104986 -1.4055619 -4.076689 0.34784508 -0.34836143 10.170877 3.3217762 -2.3562279 -10.27143 -4.705947 -6.9560127 9.837888 -2.529979 1.1038871 6.3642783 -9.171962 -3.1189177 -3.2493122 0.24292327 11.618442 -4.1640487 -12.765195 -11.9555435 2.1107728 6.83987 3.8187387 1.3634398 2.7606928 4.4620786 3.4438949 -3.9811432 0.82010084 14.689736 -0.3664475 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091955 -1.1593834 11.165529 3.496819 1.2921618 -8.9001465 -2.4786477 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670542 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835398 -7.0151844 3.6926045 -0.10233514 2.2739282 -5.3609967 9.611773 4.8704286 10.340719 -1.1075387 0.85023546 1.7847211 0.47953257 0.2612836 18.720427 18.864527 -0.71344286 -8.496692 8.579224 7.490247 2.3269534 -4.9503946 1.59944 -0.84839857 11.90812 -10.640167 -7.5221286 -6.212194 14.596338 5.002859 3.7617488 -6.51844 21.487717 -1.0365297 5.612374 -16.556736 -2.1216745 -4.942772 9.6094475 4.876828	Beta-D-Galp-(1->6)-beta-D-Galp-(1->4)-D-Galp is a galactotriose consisting of two beta-D-galatopyranose residues and a D-galactopyranose residue joined in sequence by (1->6) and (1->4) glycosidic bonds.
11006912	-2.0347202 13.823684 1.112211 0.23709416 1.6447566 -25.219366 2.927635 6.7469068 13.804266 3.2486672 4.9872866 -9.455849 -6.43486 12.116066 2.7317052 -3.4351044 5.6931095 -5.137009 -29.328085 16.008703 -11.987859 -16.392073 -14.435276 -7.731125 -11.534534 -0.15382056 1.1172203 11.169104 -1.95201 -10.106044 0.90818495 -1.9089285 4.8373513 11.258518 19.111979 3.9047172 0.046807677 10.8962555 0.4597152 -1.4078704 -9.271497 8.139292 -3.9946048 -4.9213653 -10.846823 -0.72649497 3.1875088 5.182767 -0.2616128 14.764898 15.265999 -3.3846505 8.629745 6.2461576 15.97563 -4.413078 -3.5802166 3.1058204 -8.1294565 -5.592243 3.0262601 -6.786223 6.5361977 10.492011 -9.295695 3.581189 5.829984 4.9922194 4.88288 -4.6918306 3.1631138 7.8932543 -16.331247 5.9372945 -1.8814958 -3.8526788 -20.543947 12.914145 2.0034628 6.6754136 -9.09806 -10.3639965 -3.1936872 4.3556423 1.3428028 -4.6138344 11.239546 6.4057403 12.398956 -6.747476 -3.7474484 -2.9015608 3.353242 5.9385524 -6.3364224 -1.1550324 12.120298 -1.1016598 1.3777308 -2.7954934 9.275807 3.0672143 -16.834438 -2.8925133 6.5151105 -0.060589526 0.50299025 -1.3157622 1.8048704 12.174558 -11.136871 -2.1888294 -2.4595323 -1.3811866 15.734897 -6.9972787 -2.3288999 3.1542056 12.128539 9.859545 11.732255 1.7170957 -20.095678 -3.8490572 9.845035 -20.41539 24.452045 13.190516 -7.915192 13.667065 5.748294 5.7082057 -18.728365 18.915018 27.544552 3.0958467 9.062932 -0.63193214 21.777737 17.432964 -3.4528277 -2.7800064 2.7216253 8.9078245 28.483253 -12.015283 -6.4763823 22.785915 -15.919894 1.9155034 12.974507 2.859328 -21.742395 2.984212 0.18043205 6.478031 21.492872 13.660625 20.486881 -8.547321 -17.006552 0.746694 -18.768024 -4.035803 5.5907626 -9.4458275 33.632595 9.565579 -14.91103 -2.4219146 8.850766 11.682179 12.372802 -4.4666924 -2.4779122 -4.468894 21.257347 12.229174 -0.023677796 0.4909342 -6.50513 0.33506384 -10.899014 0.24294798 7.339029 -3.1210032 0.5436977 -6.3200436 3.4320352 -4.1139703 13.1907215 7.4669313 6.36685 0.27171683 -2.2597818 8.094803 5.292648 -1.8822601 -3.1050406 0.48648012 -5.7728486 -5.8583465 8.392674 15.909947 7.7950635 3.9254696 1.4026409 -3.0240922 5.354693 10.929836 4.795798 -1.8874314 -6.9857993 1.4985192 -2.7001982 8.993766 -3.5536072 3.9748352 8.907735 -4.8015504 -5.419637 -7.248456 -6.0861306 7.7903843 -8.711613 -10.571115 -10.214742 1.903059 2.2983594 1.4316726 1.0990367 7.994629 -0.74046165 1.8103119 -4.6027007 -1.407962 12.502721 -1.6123571 -12.416603 -6.367055 0.51898754 -2.872308 -3.4832835 -4.313089 9.8369255 -1.8241647 1.4694376 -7.491122 -3.9058332 -2.6084795 8.747546 6.094098 -1.2289983 4.5132756 2.4896684 10.189358 -0.043234497 -17.490173 -5.7512474 3.9780746 -5.9012666 -6.032419 -1.5014426 -0.8710576 1.8884999 -4.7913423 6.933619 3.8360922 7.3024836 -4.3493314 2.623145 1.9763548 5.106009 -1.9520488 19.452417 13.295525 -0.79777205 -10.430755 3.3870091 5.615322 -0.22977322 -6.9919815 -3.5251281 2.2272336 10.509563 -11.862032 -4.128256 -6.481698 11.235393 0.76094174 6.652825 -9.255649 19.646719 -7.905178 2.9236505 -15.355283 -7.0812955 -1.5931779 7.8762746 6.725471	UDP-N-acetyl-alpha-D-muramic acid is a UDP-N-acetyl-D-muramate in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramate(3-).
50994307	4.8408237 4.7109313 -3.0450077 -3.7825737 -7.3846087 -4.79097 -6.946126 -1.7827756 1.1699493 10.495132 11.771348 -11.12188 -0.9867068 16.37485 4.881618 -1.2137185 11.907048 -4.3365903 -12.3067875 4.404891 -6.177823 -13.080202 -8.898935 -1.1658505 -11.044113 2.6955566 0.8340374 21.297888 -1.4675399 -9.738866 2.1980631 0.8227515 -4.198042 7.347679 13.542998 1.5127156 -2.3492813 4.422929 -7.5656123 -0.19584979 -2.8703976 3.5909934 13.989586 -5.732456 -5.393138 -4.7402153 1.9044544 -1.3100858 -0.17593321 5.544302 8.268676 -6.580113 6.1303997 2.16072 2.3877187 8.773793 1.5409913 6.5981884 -1.5949565 -3.6766467 8.227263 -9.11304 -2.7467937 15.883932 -6.031884 -3.7061129 5.8215404 5.1255264 3.0477495 -4.3547974 -5.816775 2.5875597 -11.301158 -2.222657 5.154884 -4.069472 -2.2410603 12.604567 5.422703 6.3634334 -4.4871297 -0.5594374 -1.5657432 10.288538 4.5364733 -6.9321547 2.6666954 -7.653605 15.248932 -4.697464 3.1118808 -2.2109048 -1.7368035 1.9821427 -1.3709607 8.4261465 -0.15738598 5.3058367 -6.5411677 -3.3649955 1.077322 -12.175918 -7.2223034 0.50126237 4.4614296 6.6700296 -8.150266 -10.30402 -3.7714944 10.194177 -10.481642 2.8203022 -2.7991946 -2.43951 5.795551 -4.862338 -0.4661401 -1.1001087 6.907179 11.661815 5.8394113 4.5529003 -0.9518266 -0.0075968504 10.127495 -15.773011 12.530866 5.1000986 -4.6391582 9.95585 5.864703 0.64165604 -11.706085 2.1230528 9.729457 3.4372551 2.3011181 5.6336884 13.323118 9.912662 -9.143452 -0.60608196 -1.0063846 6.868568 2.8712363 -12.4621935 -7.6345587 3.7071912 -6.3854785 -1.464031 -7.742385 -5.0449104 -12.583062 6.381767 7.105003 -3.7986856 3.8421104 6.8908563 10.21356 -6.2879853 -6.0330234 4.324864 -5.7175794 -8.090844 -11.450912 0.3419791 8.310262 4.7848334 -7.669636 -3.6818383 1.4461538 10.565899 -1.4173845 3.1559718 -4.4887476 -5.6300855 0.901175 11.046576 -4.6226473 -2.1707385 -2.697274 6.059131 -9.087527 -1.6314662 8.022378 1.2697251 -9.342009 4.4002094 4.117698 4.0709333 7.964841 8.235042 6.069947 -9.327603 5.9920063 0.8630901 9.879083 -1.1887137 2.9661264 4.4927235 4.0288215 1.9512978 6.8735166 10.815112 3.4698987 5.1091895 7.3760257 -3.499958 4.880587 4.5093966 0.2532357 -1.4764756 -7.011613 -8.93834 2.9289637 2.2413316 1.4775845 -2.044102 0.8040681 2.5745473 6.6271567 -5.313027 -6.1266155 0.07423945 -2.5906193 -8.620708 -3.599816 3.637026 -0.2346044 8.908685 0.09123859 2.1685352 3.5259957 -7.0696383 5.4338703 2.5053809 4.5284014 -2.1580582 -3.4927175 -13.520654 -6.289624 2.621394 -4.1747446 0.5050049 -7.256886 0.16379379 -1.7721913 6.0402193 -5.544246 -5.7063055 2.4490201 2.911822 -2.3284428 1.5889603 -1.2080287 8.284639 6.1312957 -3.0645447 2.463232 1.1260161 -8.081879 0.39337385 -8.481319 1.2410109 -4.365984 -2.2250204 4.1671414 0.383077 5.9813075 -3.4930093 0.5807938 -4.877666 -4.305288 12.608337 7.087636 -2.6213741 -0.97117823 4.7722325 -0.67919666 -8.132215 -16.489452 0.03521034 -2.5861993 2.374285 2.8599427 -5.8748074 -12.158925 1.701432 12.234809 5.5100756 7.7793045 1.0875561 15.628603 1.6043079 -7.0433774 -15.623063 0.5745281 -2.4001293 1.3798697 7.844178	Cornusalterin H is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by an oxo group at position 3 and a methoxy group at position 23 (the 23S stereoisomer). It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone and an ether.
440944	-1.3171719 1.6108823 -0.960253 -2.2832208 0.06478007 -4.3468904 -0.9411497 2.063087 -1.1475568 0.7581627 2.2292411 -3.487253 1.3532274 3.8863146 2.8270957 -0.62203604 2.7361972 0.25653842 -5.534713 2.3495522 -2.292807 -3.1036215 0.42499518 -4.706181 1.4369818 -0.55155253 0.5139558 3.9707575 -1.7312692 -1.7900193 -1.6059675 -0.85016006 2.5021763 2.2429633 -0.13785887 2.9324274 0.7504008 2.1301742 0.062538646 1.0842909 -2.2858753 0.61775327 0.97112715 -2.7051427 -1.7450539 -0.26253465 3.6036701 -1.2447035 0.16518703 3.7414145 2.8005693 0.97307336 2.058452 2.9510517 -0.8489654 1.036534 -2.8729737 -2.325688 -1.4287285 -0.5224495 -0.71416414 -2.048583 0.012390047 1.8553996 -1.3642141 -0.1333503 0.3441934 0.8723667 -0.6766662 2.2936976 1.9380487 0.52172047 -1.1918046 0.52095276 -0.93664336 -2.821382 -2.7445154 3.4336655 3.0832431 3.2690094 0.8941832 -3.1517658 -0.092894115 0.12697414 0.23381865 -1.3801683 -0.2369296 0.03670937 3.647715 -1.1810257 -0.5513985 -2.1976037 0.5807173 1.0037528 0.782764 1.4515733 0.14042258 -0.1539767 -3.481082 -0.6677768 0.5874251 -3.218238 -4.5529456 -2.2187817 1.6382313 0.65174806 -1.0108212 -1.3597122 0.96654093 -0.79641736 -1.7660283 -1.5039505 -2.5712843 -1.1760322 2.4229052 -2.788535 2.2240005 -0.16128139 0.331526 3.7974207 1.4749178 0.42290953 -3.544795 -1.5231887 3.2514431 -3.3288867 1.9944589 2.7837229 -1.3694063 0.98540866 2.4092877 0.45392326 -4.3393793 -0.038248554 4.704307 2.5383303 -1.2488596 -1.4382298 4.373447 2.5400772 -2.2427404 -0.2187531 -0.7684945 2.8827457 5.6640267 -5.092028 -1.3639027 0.76459223 -3.4131684 1.5161275 4.364826 -2.352402 -7.4498916 1.3755953 -1.9045875 1.4517407 3.9431856 1.4827536 1.1679354 -3.4702175 -2.9231858 0.46053022 -0.9000548 -2.4055557 2.5452008 -2.1148164 7.2250953 2.4018242 -1.3977964 -1.3898697 -0.24523535 0.87959623 4.0458236 0.010822624 0.8396564 -0.80481356 3.6306024 0.898551 -2.9987516 0.5113223 4.172704 -2.0306945 -4.979666 -0.8626952 2.9463506 -0.28707105 -3.348029 1.0440208 -0.5795359 1.4388969 4.2336693 1.0090668 0.91850126 -0.8551394 -3.6246073 0.744863 2.7417948 -0.47332916 -0.33206883 -1.4499655 -1.2166235 -4.436199 1.4860058 2.2396414 -1.2985598 -0.8484793 0.78878826 -0.73462325 3.2735443 1.7831799 -0.30301905 3.4491744 0.5681118 -1.0389324 2.9419143 -0.5834767 -2.538827 0.3677965 1.538747 -2.0384626 0.48159468 -2.080382 -3.0835135 1.4014722 -4.891986 -0.405438 2.4610312 0.21768348 -0.36926067 -2.0788543 2.264294 3.519878 0.2143228 -1.1410263 -1.7320387 0.06811204 -0.27114886 0.08808566 -0.77339834 -1.4372927 0.59702337 -1.7082872 -2.3880641 0.28785646 0.9740379 -2.0596542 0.8629399 -0.24160917 -1.4626076 1.0073487 2.1963844 3.093515 -0.62347186 0.54207134 -1.9314749 -0.5921612 2.2689338 -3.6486275 -0.17294474 -2.6387298 0.117381245 -3.639871 -2.4670718 1.5284501 -3.549511 0.07520068 0.5259021 0.21197036 0.9018626 1.6877937 0.9155345 -0.1390324 1.6622186 5.6762834 3.7815025 -1.1696513 0.82307696 2.2255006 -0.27033564 -0.759047 -4.5459347 -2.7453585 -1.7926855 1.6533791 2.6380336 -2.798673 2.5243697 -0.08328034 3.9888897 -0.024460092 2.6077538 -0.19044536 3.2364929 -1.0341095 0.30746096 -2.4580786 1.8941144 -1.192546 2.7750325 2.0065708	(2,6-dihydroxyphenyl)acetic acid is a dihydroxyphenylacetic acid having the two hydroxy substituents located at the 2- and 6-positions. It derives from an acetic acid. It is a conjugate acid of a (2,6-dihydroxyphenyl)acetate.
86289795	2.9077368 4.5108223 1.8909373 -7.046253 1.0376171 -9.455994 -2.8154798 5.0565696 -1.5908306 5.085346 5.3130455 -7.75938 -1.2264366 0.4932694 0.4797731 -2.0231044 1.9898874 3.7503939 -16.581554 3.3045597 -6.2971945 -9.201249 -2.8536992 -14.804818 -6.4106183 8.371957 1.3225907 12.8444195 -5.046501 -5.975531 1.3827467 -4.2691474 0.2598304 7.9399614 13.543918 6.284214 -5.761754 16.498716 -3.173036 5.7603207 -5.8516088 -7.144439 0.03278251 -1.0077037 -8.877791 -0.35788074 -2.3872068 3.1238832 -0.7231659 11.192058 8.308951 1.4590374 7.8174715 3.7547662 7.8996153 -6.0838585 -0.9585695 3.2604976 0.73815966 -2.9908624 -0.70736897 -10.717607 0.057458393 14.573995 3.8069031 -0.76078933 0.1339649 1.1805239 3.8919508 -6.7966676 0.8251358 -0.105271325 -7.9309254 7.379445 -1.4219877 -1.6641456 -7.189774 10.273637 2.3061194 3.6353345 -11.110498 -4.11875 0.29379967 7.905776 3.782188 -2.627885 2.9779592 1.8147826 13.775702 -7.261986 1.7976439 5.76882 6.757077 -0.7282136 -0.9712656 -3.038091 2.5778406 -1.5746363 4.401986 5.4853635 8.128625 3.1583796 -8.097327 -1.6996288 -3.7507725 7.8059883 -0.16155806 0.3340309 3.8462534 10.715484 -6.9006085 6.6588645 -6.288968 -2.6218324 6.8927526 -4.8454223 -3.293285 6.3923616 9.007871 11.501377 13.575213 4.1447635 -8.335184 -2.280505 6.0343666 -21.248457 11.478173 11.786934 -5.1953106 7.936487 9.498832 -7.1865535 -9.245045 8.5401325 12.576488 -0.84670126 6.94429 1.9455721 16.12168 4.855155 -8.2324705 1.7658165 0.73499995 5.5003347 15.357243 -16.376549 -9.048079 16.340918 -11.716053 1.4676999 5.044894 1.1364555 -7.9569407 3.1188586 -5.2936683 5.672407 10.423676 12.37191 19.117111 -3.141258 -15.382141 2.7295022 -7.142865 -6.482622 7.644491 1.0227183 12.900492 13.501314 -7.59627 5.948498 6.182728 11.849849 0.15514149 0.36526263 -3.3373728 -0.7282549 16.664776 7.7511406 -12.483681 -11.165179 -1.0301043 0.9522301 -8.914254 1.0046184 7.302356 3.55234 -2.627983 -2.755972 5.071517 7.9297686 5.3034563 13.894357 -1.2666888 0.002577901 0.51996005 5.015233 2.6584477 6.164414 6.881607 3.2879562 -6.2518177 0.057825096 5.595015 7.299522 3.4840288 -8.584164 0.29308134 -1.3424816 -0.30649853 1.554484 -3.0107841 -1.1551061 2.4208994 -11.258645 0.25205863 1.1258854 -5.70467 -2.8142488 7.894186 -5.4084673 -3.4861407 5.979178 -6.058223 6.7887006 -17.922302 0.11616433 -8.802736 1.2795721 -3.7496507 8.027326 0.8290635 2.7260244 -3.7586849 -3.0812461 -1.6007233 0.0047330856 13.830945 -0.065033466 -8.976295 -2.447391 -2.976946 -4.1199756 1.7106123 -1.9073582 5.2429214 4.608056 2.4103289 -3.7196934 -4.433764 5.6085925 7.5910354 0.0054961145 -2.886308 4.3265486 2.9339492 -0.7626927 7.3312516 -12.178558 -8.3426 -3.34457 -2.4521422 -6.7400126 -1.3057982 -4.6089096 4.6689196 -1.6216853 4.5404696 -6.1905446 9.300924 -3.3778174 -5.9570203 -3.381166 1.8236505 1.9015206 3.8953278 14.472375 -4.575394 -6.555716 7.1521573 -3.0819867 -5.9836235 -1.6505806 -1.6372421 -2.5249186 8.214892 0.20055148 -0.9913324 -2.4367507 9.713755 7.044548 6.7028065 -1.227856 10.192912 -0.37568092 3.797089 -10.5947075 5.3621125 -1.8300401 6.039387 6.790265	Oscr#35 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-20-hydroxyicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-20-hydroxyicos-2-enoic acid. It is a conjugate acid of an oscr#35(1-).
86289182	5.028569 7.1975093 2.6392426 -8.554346 -0.6848023 -5.8718753 -6.283391 4.260466 -11.32225 8.091306 13.222673 -8.772663 4.791685 -1.226193 -0.16562665 -5.570855 2.9074886 8.430169 -12.4312105 0.4953486 -3.3271937 -2.481019 0.6847773 -14.692101 -4.865662 9.210363 2.0579617 13.583887 -6.8128943 -7.3989124 -0.21859232 -8.044789 -3.2879686 6.197043 14.209154 8.7742405 -2.9029672 15.418182 -1.569354 9.529989 0.76557994 -13.993595 -1.555227 -1.9239058 -11.761643 3.0546794 -1.7792931 2.696635 -3.212202 5.865373 10.810161 6.8329754 9.807063 8.558415 4.3307633 -8.997316 -0.1266565 -0.8222184 1.0004897 -4.76546 -0.36448509 -13.23097 -1.399712 16.201145 6.6968184 1.2243776 0.72861534 -1.5055099 6.0405216 -10.396333 3.711475 -3.5255473 -5.580754 3.8996413 -2.6042924 3.3296723 -2.1402042 9.401844 4.14328 2.125749 -6.6326313 -0.7746292 2.670605 12.43713 2.6772778 -0.48152184 -0.117617965 1.7191762 13.531829 -10.07456 3.0675025 7.1952634 9.936549 -3.5964508 -2.0760813 -1.7999518 0.029801317 0.6452638 4.614458 7.7063127 6.2383494 3.5412107 -6.902465 -1.2506806 -12.130407 8.2562895 1.0289407 1.1665938 6.740341 10.519158 -6.2392893 5.1744957 -13.515404 -4.8635287 -0.349632 1.5946901 -6.534238 7.6227655 8.915173 12.564482 18.651972 1.9253659 0.018623933 0.2505626 9.243985 -23.034231 10.110519 16.278648 -3.1106508 11.712848 14.370386 -11.504694 -5.099431 3.4805925 9.515681 -4.984585 6.1984305 1.0385162 16.014786 2.7527418 -5.962625 1.1434655 3.0859423 6.47397 12.369697 -19.978203 -5.7262516 13.762348 -10.230167 -0.29763138 0.4245725 -1.7285123 -11.589021 2.7294865 -5.0952315 3.3893456 2.705729 11.826692 18.73507 -2.429289 -14.215044 6.656254 -3.7575862 -8.296996 12.153619 1.2301328 3.1807432 13.778791 -5.080451 9.097261 2.2010503 9.679642 -1.5923736 3.7672737 -1.0100884 1.6247492 15.77419 4.1123443 -11.793273 -11.229344 1.6587313 3.5404499 -5.326632 0.7152302 9.888637 4.0276666 -4.614216 -0.90461624 6.4609466 11.099267 2.693915 15.813773 -1.5366066 -1.4989218 0.8347982 5.8950653 5.350524 7.5144286 7.956773 2.908524 -4.595464 1.1712445 3.839259 1.6861453 3.6879365 -9.164646 1.3306842 -3.7094064 2.378183 -1.9363518 -6.578743 1.8077568 9.1097765 -13.307896 4.2107944 -5.2658277 -3.0902886 -7.698087 9.155208 -5.4773755 -5.1626472 11.390805 -8.16079 5.4097958 -23.248049 5.5398316 -8.651182 -2.3174212 -7.8963103 8.196067 3.7884521 2.1549187 -4.056503 -6.657598 2.9231358 0.5607311 14.787377 -2.7327223 -8.181483 -3.7365131 -2.2781003 -3.1896818 3.0234466 -3.263541 1.3738599 6.099361 0.024906218 -0.17911963 -5.7278733 14.8046465 10.7737875 0.31560284 -1.9914904 3.0336852 4.4017982 -6.1075006 11.565759 -6.5194626 -11.308769 -7.917304 5.1831923 -6.905082 -3.3483026 -5.7181277 4.6525745 2.0454109 5.5257173 -7.776008 11.404953 -3.5513268 -7.9359474 -3.6003172 1.6435709 4.332671 -2.6050093 16.307558 -2.0044413 -0.47549185 9.898101 -7.085944 -9.065913 4.5506487 -5.4816823 -0.83171684 10.541851 9.366821 2.5548887 -4.857438 8.663838 9.604139 9.024723 3.4646332 6.663477 -0.45083916 5.604797 -4.205429 5.630228 0.7972098 3.1949558 4.0131474	(13Z,16Z,19Z,22Z)-octacosatetraenoate is a polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z)-octacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z,16Z,19Z,22Z)-octacosatetraenoic acid.
439486	0.82294714 12.384829 -0.80149823 1.1819828 2.76404 -15.379995 1.0838431 8.682933 9.807225 1.6328236 4.4428196 -8.95788 -3.430172 13.339904 1.9851439 -2.7726057 3.8715763 -0.5760256 -20.943834 9.775244 -9.225394 -9.928014 -11.53533 -3.8120909 -9.431278 0.37107232 -1.1303976 6.5343885 -0.9981156 -6.0143023 -0.035511643 0.9326062 5.280569 6.108028 13.1095 3.1766777 1.9674891 6.220378 0.40977913 -3.5906897 -4.524696 3.286589 -4.040944 -5.0415497 -8.192292 1.4545887 4.01831 1.8833586 0.8454075 4.035847 10.258454 -3.2712414 4.790394 6.2340455 8.993533 -4.696034 -1.5407519 -2.924088 -7.5879965 -4.346486 0.8163745 -2.5908659 5.3345757 6.539671 -5.295371 2.1286707 0.9558979 4.6557217 2.725449 -1.0301344 1.8270174 3.5865083 -10.033465 2.7038908 0.00684648 -0.66439337 -10.3307905 8.819976 3.1384606 4.799874 -2.8303583 -7.4661903 1.0387307 3.5099823 -2.365462 -0.39995492 10.117381 3.7565482 6.7535334 -6.7807817 -3.451107 -2.054234 3.731241 0.18824217 -4.3742585 0.8608735 7.3761964 -1.4542171 1.6867663 -0.93352777 3.8579435 2.6399965 -11.974412 -1.3606898 5.342135 -2.3035338 4.3458195 0.3680227 2.1506479 8.875698 -7.2827764 -2.746119 -1.6179429 -1.8770014 11.056745 -3.2521155 -0.39990783 -1.3339627 9.024222 6.669901 9.273427 0.17191848 -18.75891 -2.0187945 6.730707 -10.70243 16.254364 6.756664 -2.3078778 10.254117 4.9165406 2.6268911 -12.099276 10.430518 20.550747 1.8857793 9.498939 -0.4145227 13.074009 13.130253 0.9493557 -3.582985 2.5905855 8.421509 16.348143 -5.3471045 -3.6720057 15.388644 -11.557156 1.3772435 10.552801 2.765493 -20.069841 -0.47219938 -2.12625 3.3109865 15.106221 8.845179 10.110293 -7.3046074 -6.771748 1.3538064 -15.956165 -2.8586333 3.9720116 -9.078306 21.019205 4.7883873 -7.16252 -3.6321447 3.629019 3.9525545 9.709835 -6.616329 0.7048279 -2.6799617 10.798936 3.6944432 4.934375 4.9581337 -3.607327 -0.66788405 -3.6664038 -2.2324564 7.7760024 -4.9608717 1.1836166 -3.0370138 0.7775355 -6.022206 9.976979 5.157556 2.8532727 -2.3068972 -3.8137097 6.19602 2.2713706 -4.4185147 -5.230438 -1.1267118 -2.6857944 -6.509486 7.699191 9.142627 4.9414206 5.0576415 0.5525912 -4.2669044 6.048824 7.6366544 5.304311 2.7834892 -2.5412157 4.5469813 0.5647552 5.6856785 0.38217297 5.0786257 4.0968614 -2.7600548 -4.194248 -10.795811 -3.7624593 2.4633799 -5.852373 -9.019643 -3.777602 -3.5723777 2.5748494 -4.8027883 -1.0049578 5.0300674 -0.025383964 1.8459523 -4.1641793 -1.9231589 8.942055 -1.4976652 -2.2605362 -3.593601 1.4188042 -6.095763 -4.9411955 -2.099068 7.516201 -1.4345417 1.331853 -4.1399326 0.01944945 -1.6614747 6.967473 4.237197 1.3511076 2.504758 0.6764376 6.8133044 -0.69899976 -12.968483 -4.062867 0.038221497 -3.7921972 -4.4068694 -3.3911211 2.4376411 -0.45051882 -2.4221654 4.041043 0.27855206 2.095529 -1.7795765 2.440553 4.2993045 3.8011467 -4.077534 11.78059 6.825193 1.5866563 -7.6295276 0.6558614 1.2386005 2.019531 -6.8443565 -5.083663 0.5781603 5.7333035 -9.088783 -2.3988817 -4.331063 6.364339 -1.9250474 1.6261437 -4.8186903 10.545394 -4.9814057 1.5329759 -6.1463428 -4.4218626 1.1653264 3.3221936 4.4963436	XDP is a purine ribonucleoside 5'-diphosphate having xanthosine as the nucleobase. It has a role as an Escherichia coli metabolite. It is a xanthosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of a XDP(3-).
164953	3.8334212 12.865101 -1.8492674 -1.4495708 2.1620386 -12.950749 -3.865397 8.432476 5.8845453 2.6886218 8.54764 -9.293121 0.35486916 13.080797 2.129418 -1.8639327 3.317136 0.18442327 -18.567245 10.104356 -7.925948 -9.562583 -6.7543273 -6.6153007 -6.9140615 -1.2369403 -1.1310278 9.806464 -3.3283238 -7.8866005 -1.6905352 -0.4501911 4.8088093 5.769825 7.5458884 5.0346255 1.7743584 7.5943403 -1.9801159 -1.4263878 -3.9138117 4.0048466 1.34321 -4.4334965 -5.1851687 0.47155625 6.9430785 -1.3542312 -0.34480065 2.1445818 10.8769655 -4.2264714 4.409978 6.073078 4.3454723 -5.3622403 -2.3570838 -5.2128463 -8.764392 -0.9388952 0.8818134 0.07944765 1.8007534 4.3986015 -3.4928837 2.123256 1.177013 4.7884693 2.3313031 -0.523447 1.6993605 1.3623121 -5.0912814 3.975409 -1.4465786 -3.2425153 -9.202842 8.611723 8.651415 4.836389 -1.9989148 -9.456697 1.5504965 1.9891322 -2.4082441 -4.0062428 6.249185 2.141551 8.121993 -4.894646 -2.5354676 -2.2323525 2.0449274 2.3107252 -3.510936 2.0219426 6.998276 -3.279737 -2.084011 -1.0226791 -1.0908657 -0.15000384 -10.341902 -2.2686377 4.6497054 -0.04188726 2.6260977 -7.0976195 2.6321025 7.2890797 -8.406439 -3.392691 -1.3630002 -0.9679002 9.143217 -4.147781 -0.80045986 -0.90136534 5.8537755 6.0510645 7.517553 -0.70199025 -14.493058 -6.5228176 10.018759 -11.246118 12.863348 7.1127048 -1.2568597 6.932386 4.078509 -0.27287766 -12.402208 8.540097 13.467965 3.5838466 7.254523 -3.270736 8.389751 11.370594 2.469607 -1.9057192 -0.6245041 6.309079 17.659962 -4.7205243 -2.421424 14.104873 -8.097068 1.3610344 10.548527 -0.2759689 -16.955555 -2.3549025 -1.3919978 3.1240673 10.994096 6.6325226 5.5781736 -5.9047565 -7.466564 -0.787941 -15.22694 -1.3109756 4.041219 -7.6035028 17.786964 7.561456 -9.726367 -5.753042 4.715027 2.5042033 9.571674 -5.85915 3.3315663 -3.9421127 13.337473 5.0030875 0.28711957 5.632478 1.2057383 0.99287045 -6.0002394 -1.825253 5.0160184 -1.5577935 -4.275772 -0.3191523 -0.35367242 -3.0673363 9.15031 3.622441 -0.041999698 -3.4726157 -7.660347 3.6379366 1.6779443 -3.3586748 -4.238146 0.4901102 -3.6660187 -9.092346 5.2994843 6.623491 5.480287 3.3207488 1.4115945 -5.329696 6.30348 7.8553624 1.424941 5.2426715 -2.571488 5.7940407 1.0572588 2.9022226 -0.6017937 4.145681 0.7606378 -5.1298904 -1.5356094 -10.367616 -6.91314 -0.8528688 -6.856922 -6.485015 3.7784204 -5.605202 2.995665 -6.555423 1.783849 9.522563 2.0034587 0.8240338 -4.2696657 -0.41674256 2.559217 1.312953 -0.47112787 -2.1934102 2.5061638 -8.053702 -5.5386257 -0.3688614 3.578694 -3.1012561 5.4010983 -1.5239549 -4.329889 1.8156956 2.6630292 7.8558536 5.125735 -1.7494121 -4.1824055 2.9496927 2.1867359 -11.910906 -2.1240723 -4.648417 -1.4548882 -3.3411531 -4.3825054 3.444142 -4.159647 -3.5245361 0.61493576 0.91631114 1.5350975 2.231272 4.1892076 2.392264 4.5863914 1.8282194 14.4120455 0.7304824 5.8852262 -3.1892478 2.1657162 0.37999645 -3.6262586 -9.535426 -6.711231 4.294578 5.1302176 -8.3966 0.006017998 -3.25788 6.149014 -0.37758237 2.317697 -2.1065087 12.832097 -5.746486 3.7096176 -6.0515146 -2.5926318 0.27652702 1.9206831 5.2473917	P-nitrophenyl thymidine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate that is the mono-p-nitrophenyl ester of thymidine 5'-monophosphate. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate, a C-nitro compound and an aryl phosphate. It derives from a dTMP.
442438	0.9396726 2.2367363 -1.2124519 -0.87367654 -0.8300975 -4.079946 -3.497975 -0.7881926 2.1178443 2.8455315 -0.04238163 -1.7916738 -1.5282855 5.9159946 1.3324289 0.5745168 3.7761035 -1.9166666 -5.4957566 3.4123893 -2.0171661 -4.983768 -4.275376 -1.6748818 -3.036601 1.2463549 0.73104274 5.3621764 0.35544348 -2.7982557 1.4364791 0.49513 -0.1634273 3.0005522 5.3548894 -0.8072926 -1.2353401 3.383007 -2.0712476 -1.0210906 -3.2722254 1.9397905 3.5333498 -0.045924813 0.3051558 -3.7619255 0.6314653 -0.39957646 -0.051414117 5.1085 3.5224726 -2.4584184 3.217937 -1.0163174 2.8866286 1.2370489 -1.213995 2.0821683 -1.0383469 0.68256927 1.9720731 -2.7338307 -1.7896588 3.8149586 -1.1939638 -0.40326217 0.5121804 3.2848697 0.4958486 -2.3869874 -1.0838326 2.0618114 -3.036558 0.026480138 1.0365255 -3.1548922 -4.2751713 4.6646605 1.8506846 2.5053713 -2.2391167 -0.82682496 0.69150126 3.0369308 1.1228178 -3.4721355 3.394546 -2.334532 5.2399473 -2.4921477 -0.14753103 0.21263914 -0.23742057 1.2269322 -2.132227 0.57310575 0.6539038 1.1890181 -0.7820867 -1.5680563 1.9074513 -3.81857 -4.9587193 0.39986524 5.326243 1.4537232 -1.3199532 -2.7434275 -1.9512115 2.2017014 -2.3080244 1.3490921 1.2326108 -0.72454625 4.3707514 -4.7022924 0.49461192 1.2126801 3.6020648 2.6656766 1.4703426 1.1201211 -1.9431431 -1.6063018 3.5577276 -6.449624 6.3502927 1.022072 -3.1267042 3.1752298 2.1457703 1.8438257 -4.6551123 3.581371 6.190422 1.6637785 2.403605 0.8148868 4.0388994 5.382998 -2.293437 -0.05344522 -0.46635514 0.9382653 3.2027059 -1.3001227 -2.0326416 3.4425642 -3.832808 0.25879273 0.32008523 -0.23204835 -4.2342587 1.4373549 1.5717509 -1.2874122 4.5857935 2.129494 3.733015 -2.913699 -5.156375 1.1984942 -2.1938813 -1.274401 -1.9135764 -0.9810946 6.1077332 2.4127111 -3.6720095 -0.78425556 0.39537126 2.5106258 2.0850453 1.1019604 -1.9469515 -1.4972222 0.8267551 4.4283266 -0.26948467 1.5515093 -1.6574414 2.6064208 -3.8074546 -1.5946989 0.5113893 -2.0229347 -1.6836957 -0.46853873 1.6107111 1.043631 2.826093 1.5634847 1.0390416 0.10189035 0.6641076 0.3059218 1.736625 -0.32698154 1.8929181 2.4189668 1.1179221 -1.3185849 1.0930841 3.915187 1.8670979 1.2650367 0.67745215 -0.6396627 0.8044727 2.779323 0.90406454 0.028978318 -1.0544358 -1.9853926 -0.8962496 2.4030278 0.1949547 -0.16690052 -0.5561254 -2.340119 0.8974872 -3.3882606 -0.7337192 1.5172883 -0.9799657 -3.5928922 -1.5667553 -0.55153674 0.17270651 0.8504253 1.0432339 0.6368823 3.1409867 -0.20519435 -0.020835819 0.21466962 1.1225197 0.83981967 -1.9589554 -2.4838767 -2.342884 -1.7210467 -2.6731946 0.98312587 -0.5597484 -0.9115638 0.8060028 0.263413 -1.374195 -3.9535336 1.3524145 1.5212176 -1.6578135 2.5600634 1.2982628 3.5876172 1.8446652 -3.38321 -1.0880016 1.4764844 -3.510636 0.14985251 -1.8056618 -1.2529355 -3.2611306 -0.9495814 0.13366488 -0.37720427 1.3297249 1.2139688 -0.7316991 -2.1885438 -1.1806126 1.5689352 3.5115118 -1.167407 -0.27945772 -0.6001293 0.24970283 -0.73819774 -4.2024765 -1.71242 0.5291148 1.9067216 0.9926584 -4.257148 -4.182263 -1.2573208 4.139973 1.8432567 -1.153529 -1.1912502 6.6687555 -0.3395096 -0.69717634 -6.502193 1.7336378 -1.9754568 -0.5856688 3.5655935	(+)-iridodial lactol is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted by methyl groups at positions 4 and 7 and a hydroxy group at position 1 (the 1R,4aS,7S,7aR-stereoisomer). It has a role as a plant metabolite. It is a lactol and an iridoid monoterpenoid.
6558	-0.22105287 0.85745716 -0.8741373 -0.95055735 -0.016758732 -1.4321996 -1.0146775 0.34875154 -0.67861104 0.13717204 0.3771529 -2.6184797 -0.66094506 0.96472174 -1.096391 0.16075554 -0.4440574 -1.5953177 -2.6026642 0.5109491 -1.628589 -0.99666506 -1.2310995 -1.2688756 -0.6039535 -0.2002273 -0.25806856 2.2342737 -0.35613126 -1.0793711 1.0586237 -1.0784009 -1.0553327 1.5244439 2.0292854 0.51425433 -1.3124114 0.8449359 -1.055192 0.45059884 0.25471696 -0.7666006 -0.6033133 -0.7501867 -2.3265388 -0.87050706 0.1901747 0.6899333 0.8980831 2.0576928 0.39969477 0.027629428 0.31255707 0.52870214 -0.4776781 -0.3263579 1.6872618 -0.5457095 -0.5343498 -2.0756855 -1.2334518 -1.5507529 2.2537475 2.3253975 -0.8343529 0.39163178 1.5266008 1.4040573 -0.63273716 -0.048879884 -0.20465043 1.8475689 -2.3731005 -0.67962646 -0.804621 -0.54718584 -0.98234975 1.6640606 0.8830571 2.2674708 -1.1553147 0.9356679 -0.92655265 1.786032 0.7412492 -1.4041548 0.255682 0.17639953 3.15023 -0.8136213 -1.3938501 -0.114915326 -0.8495301 0.037257604 -0.8845801 1.3286862 -0.672449 0.89067566 -0.39366317 1.2865685 0.6232812 -0.1484566 -0.16127445 0.30767173 0.12902606 -0.23135132 -0.4187621 0.22616461 -0.3140521 0.7731507 -1.1046139 -1.4728833 -1.707244 -0.13029905 0.53448737 -0.69899875 0.4345914 0.7749523 0.15786472 1.5354731 0.4767654 1.2074686 -1.1380291 0.8934454 -0.63918227 -1.8196455 2.0602288 1.8766901 -0.09984097 0.16465206 2.7761147 -0.94681484 -1.1521466 1.1362945 0.31552437 -0.48973244 -0.83900595 1.0571618 2.5793107 0.6512592 -1.156764 -0.21721694 -0.8891983 0.7217168 1.3943789 -2.625495 -1.291529 1.8960695 -1.938708 0.07559486 -0.074406244 -0.2746356 -1.6873347 1.5618887 -0.07472869 -0.38884383 0.72304964 1.2276746 1.1535213 -0.92267144 -0.53512466 -0.058052637 -0.6725216 -2.0745525 -0.020325288 -0.3319323 1.7295185 0.96950614 -0.099675655 -0.21698517 -0.6561791 1.7495582 0.15145521 0.14285713 -0.49779475 -1.5375841 1.1861951 1.5631614 -2.7541232 -3.241305 0.72306246 0.05982329 -0.43666136 -0.1376115 1.7354522 1.1205251 -0.07786301 0.5712895 0.6450819 1.946564 1.4508982 1.6263149 -0.0539957 -1.157934 -0.111428864 -0.3089872 0.24021913 1.2629187 0.8036436 0.04661817 -0.18567133 -0.19308476 0.5998442 1.3622721 -0.081580535 -0.14524023 0.41960964 -0.046549767 0.3866232 0.07623954 -0.005470082 -1.0398225 -1.0062139 -0.6193714 -0.7350631 0.85158956 -0.28907168 -0.047650643 -0.0855267 0.13790259 -0.38389015 -0.64248765 -0.3706498 0.63288337 -2.520036 -0.39166695 -1.0013177 0.18976407 -1.3990335 1.09329 0.58618534 1.231346 -1.3223326 -0.3891823 1.281714 0.31983736 1.1818665 0.031050025 -0.23840195 -0.423624 -1.1388012 1.5476791 1.1934366 0.3209814 1.1445389 -0.086887285 -0.4001482 -0.06998258 -0.6143717 -0.24555586 0.9442128 0.19911985 -0.43786907 0.6396295 0.035228632 -0.55051905 0.10027231 -0.93296564 0.077856496 0.8686531 0.7909278 -0.029246688 -0.530025 0.31726685 1.4045535 0.7399589 1.1458204 0.10330188 0.7262002 0.07100956 -0.11476079 -0.9168446 -0.60710686 0.11465876 1.778109 0.24266356 0.99292535 0.3945973 0.11820452 -0.31196392 -1.501508 -0.6401397 -0.44554114 0.53598416 1.9273499 -0.38966188 -0.45595652 0.6324575 0.6776003 0.063035175 1.9225425 0.410347 1.7162293 -2.028838 -0.7522551 -2.7014782 -0.928179 0.009998977 -0.64102066 0.7921356	2-methylpropanamine is an alkylamine having isobutyl as the alkyl group. It has been isolated from Sambucus nigra (Elderberry). It has a role as a plant metabolite. It is a conjugate base of a 2-methylpropanaminium.
442847	3.1642947 10.719673 -4.2593207 -2.6238394 -2.4145868 -4.3737926 -9.719974 2.9249864 -9.266218 3.4959412 4.969128 -4.522946 -1.2659268 6.7172966 -0.6334541 1.0429618 7.0765495 3.8324676 -4.3282022 5.6671634 -7.3900185 2.6574092 -4.7752733 -7.2523155 -1.1371607 0.254998 -0.75952744 9.213472 -2.172436 -2.4828262 -1.0705528 -0.10309257 3.6753254 4.6957064 2.2889867 1.2077966 3.9511044 -0.8829703 -1.8799804 -0.9194129 -5.6971407 3.1539052 5.1334987 -2.1982255 -2.4726946 -2.3924527 6.856445 -5.214659 -3.5828273 0.69602424 7.422191 -0.34958065 1.5807271 0.4118228 -4.1763163 1.1721264 -1.9905645 -3.391818 -8.306945 0.73711586 3.4384654 -0.01191397 -1.6938304 4.722703 -0.73149896 3.2101142 -2.782092 3.1734185 0.1943453 0.12067209 -1.6293035 7.1051164 -2.441627 -2.823605 2.0202088 -4.3504343 -3.0623412 10.368025 7.599795 7.610152 -0.55712813 -7.0013423 1.1810207 5.239431 0.9143394 -6.263487 3.572855 -5.05661 14.251081 -5.550271 -0.12549604 -7.8732285 -2.8627493 4.260398 -4.86781 7.409565 -5.3768783 -2.5261464 -8.292361 -0.31299165 -2.457549 -9.140907 -8.495997 -4.0995646 7.7276945 1.6158092 -2.5792942 -6.620295 -1.6035951 5.5916705 -1.8289658 -5.8000436 -2.8327506 -0.70488214 10.9548235 -8.155399 3.072993 0.96755064 3.6516066 6.6622767 -1.5850304 -0.93183964 -7.8606234 -2.4944406 11.826398 -9.50107 9.412124 6.545934 2.953872 5.4634457 6.550973 1.2470675 -13.86411 7.630848 10.883682 3.7261047 1.2591077 -4.1552477 0.021266013 7.770287 -0.8847536 -1.798486 2.9160714 9.277318 8.889617 -3.7066083 -3.561098 6.792484 -4.8877106 3.5237126 5.923782 -4.063663 -11.422721 -0.13113864 -2.0431752 -3.6296544 5.3134484 -1.3464818 2.9436593 -10.078087 -3.7239373 -1.3248408 -11.576462 -4.2549953 0.0069735646 -6.7862782 13.81345 4.9712305 -3.7546058 -6.203255 -5.9828596 -3.1397576 7.856287 -2.5977378 4.0648313 -3.6890764 -0.38441747 3.704534 -7.2877874 2.2151382 9.318748 0.9660301 -7.6983232 0.72773486 7.38276 -1.4278454 -3.896794 2.4377618 -3.319229 1.5471331 10.140323 -0.37818727 4.8469644 -5.195926 -9.912443 -0.83851194 5.147528 -0.90658367 -1.9693995 1.048729 4.731305 -10.007213 3.1766703 5.6050487 3.6961 5.480536 3.5691922 -2.1828823 3.1065395 8.027382 2.5259607 5.399565 1.7507882 1.64305 10.227091 0.7883275 -0.8313975 -4.6270547 -4.5788803 -0.75652987 8.6069 -10.239753 -6.8254356 -8.2392645 -7.3457212 -2.4878323 4.5864134 -4.5712156 -1.8191574 -1.5297906 -2.557183 4.869143 4.7162514 -0.6145696 -0.9266314 2.0874212 -3.849423 1.966729 2.7543304 -3.893247 -0.22226924 -9.603125 -9.346915 1.6911691 -6.4763036 -4.3154454 5.3912454 2.8090863 -5.672668 3.326065 7.4100313 8.672637 5.905537 -1.0877377 -6.8387766 4.310503 7.617114 -8.517536 1.1198088 -8.283998 -7.976446 -0.82410645 -8.603811 4.4653487 -11.680713 -4.169312 -4.5909634 -0.4496847 4.884958 6.961578 1.5709368 -1.5073222 0.12018773 9.05179 11.369711 -8.36788 -1.1272681 1.3523829 -5.7630115 -3.722629 -12.732218 -8.741114 -8.387018 6.3266697 3.084956 -6.9969397 1.9537756 -2.8899517 6.316041 -0.7856174 1.4346328 -1.8722515 9.478716 -1.7461607 1.3768511 -7.126405 3.003882 -3.1332529 -1.0238986 6.1679296	Celabenzine is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a benzoyl group. It is a member of benzamides, a spermidine alkaloid, a lactam and an azamacrocycle.
46878572	1.6797394 6.4103065 1.8228538 -6.6870484 -0.33677986 -6.951915 -3.401443 7.144756 -0.009327866 5.1428704 7.8930244 -7.3317184 1.7429274 4.037063 1.8198566 -5.3840604 0.6700915 0.22622952 -10.510836 3.3047392 -8.973133 -8.2854595 -6.708202 -9.52973 -5.389394 3.9456267 2.8627098 8.689567 -5.4378557 -5.6488123 -1.2783451 -4.1422305 2.3946772 4.78787 5.349467 5.591854 1.6975763 7.6601253 -1.2928642 4.700854 -4.781069 -3.002105 -0.7230719 -4.7173705 -5.885838 0.92728657 5.3556776 -1.5520906 -2.1582441 3.9340343 9.367291 -1.6390646 6.5924425 6.1773853 7.1977844 -2.9452386 0.929667 -2.6661377 -5.196665 -2.893514 -0.6526811 -5.0685043 2.6197448 5.1191053 0.3427008 2.5708761 1.9700818 -0.06051238 2.261597 1.6036452 1.3540095 2.4675426 -8.21249 -0.45218313 -4.2346244 -0.63207734 -6.833711 2.8732853 4.664266 5.0371804 -4.3576293 -5.3852563 -0.77469045 0.73541856 0.34455204 -2.1827712 4.1004977 3.8254337 8.543722 -0.3235017 -3.3721025 0.9030887 2.246576 -0.10422632 -2.5171905 3.2201278 5.2755284 -0.18795535 -0.9282175 1.3388095 5.60477 -0.68784416 -7.783322 -3.8326013 -2.982758 -1.5623753 0.3819834 -2.369701 3.3014646 5.5642433 -5.845018 -2.1897967 -5.8399453 -0.6309411 7.7863574 -2.3813558 2.487738 -0.8669107 4.602774 7.5333357 9.419283 -0.40470207 -10.039375 -1.1259255 4.3111815 -9.949798 10.857747 7.4336767 0.43742865 6.0166626 9.335883 0.47353578 -9.33446 5.8816824 9.9214325 1.9789093 3.5291486 -1.5415981 14.6346855 4.4255915 -3.195719 -1.3512747 -1.5342529 7.947099 9.338474 -14.058252 0.033221588 7.867576 -8.667634 2.4857044 4.54827 0.32540584 -13.175415 -0.44746745 -1.1503891 1.1872126 10.069172 7.129977 7.161539 -3.676622 -7.833905 3.4227667 -5.9034905 -7.7676435 5.684853 -7.5749626 8.837009 5.563833 -6.6835732 1.6310086 1.0249847 4.954423 4.852633 -1.1509058 -0.62864935 -4.421046 9.369975 6.6080256 -2.3708746 -8.388576 4.8056164 -0.527098 -4.512212 -1.9603446 4.8989506 -1.5984783 -2.8167777 3.0290318 3.360616 3.9946935 6.8842945 9.904105 -0.6165254 -0.5308372 -5.6419563 -0.040573835 1.050436 -1.1818972 -1.1483834 -2.235176 -5.8628035 -6.2966323 5.882402 8.134167 -2.0163987 -0.47189718 2.2074394 1.9041353 7.637532 6.7251673 -2.1919863 2.5516922 1.9794258 -1.0371184 0.77264273 0.83223057 -3.9554226 3.594527 5.981233 -0.047588766 -0.030848049 -2.2564104 -7.303298 4.1561856 -10.8552475 -2.70698 3.0959072 -1.0237873 -2.5035806 -0.7662693 -2.040454 6.3650074 -3.5779953 -3.9080722 2.762008 0.1412108 5.6743975 -2.7203112 1.4623263 1.8111895 4.2931957 -1.4103255 -1.193543 -4.121936 6.3354077 -1.2537487 2.248716 1.6434468 -1.3481929 2.301106 4.740241 3.294103 3.3175538 1.9319751 -4.3283877 -1.2645994 4.3586335 -9.35641 0.55026627 -3.5067751 2.2702813 -5.13795 -1.7406971 -0.7478985 -0.049357966 1.0707417 0.03695771 1.5017772 4.9923444 -0.8879213 0.45134848 1.4725462 6.2415805 5.415502 10.067821 -1.3994671 2.9451206 -2.7864537 0.39846712 -0.0016236752 -3.4660215 -4.736622 -7.209185 0.8376492 9.1637945 -5.129515 2.965289 -0.47961172 4.536832 -0.66524816 10.476853 2.1949136 5.447971 -4.812187 0.9380207 -6.79247 -0.9175267 3.342114 5.403142 3.7144294	N(6)-acetyl-N(2)-(5'-phosphonatopyridoxyl)-L-lysinate(2-) is an organophosphate oxoanion that is the dianion of N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-lysine.
73384	-0.7951027 3.3166285 -1.0776911 -2.6442552 -0.018461943 -6.7288804 -4.4900923 1.3840269 -0.74395734 1.6825211 7.4112782 -6.709176 1.0797665 10.24172 6.5376577 1.6745335 5.934838 1.6692029 -9.664346 4.4300985 -2.2584774 -6.114124 -1.5981941 -4.526041 1.2412578 0.61090195 -1.4982178 8.619996 -1.3229975 -1.4190469 1.5221796 -2.4707947 4.1469154 4.518167 0.702366 1.8826257 0.054760147 3.7065969 -1.0172923 -2.7488687 -4.7234497 1.2805161 3.292336 -5.809505 3.2359622 -3.2219288 6.5012665 -3.890375 0.27112874 5.6314597 5.106332 -1.9332153 2.9731812 2.290351 -1.3478842 5.2807107 -7.370697 0.05850613 -2.3620355 -0.7572328 -1.7628497 -2.4244597 -3.8052425 4.5105524 -0.5831433 -3.1831627 1.4907159 2.994627 -2.3307579 2.7621207 1.6465003 0.110949546 -0.07321008 0.7958221 -0.10165548 -4.0192986 -5.865976 10.346853 7.8244495 5.7429447 1.7677555 -2.8942425 -0.053946882 1.8497707 0.7096583 -3.8707561 0.7944089 -4.525003 10.675576 -3.7914867 0.41045964 -5.0916963 -3.5751278 -0.37224483 -0.6947912 2.307219 0.6184208 2.1952815 -6.1362505 -0.028196588 1.6247104 -8.481936 -8.370057 -1.5920182 6.9703946 1.6668088 -2.1461432 -5.21842 1.6050283 0.7704016 -4.301117 -1.4260583 0.6839291 -1.3164668 8.751785 -5.0897274 0.791946 -2.3465965 2.5746083 6.861326 2.3284802 1.4357281 -5.016033 -0.8304313 8.742897 -7.931156 4.3241067 5.798129 -3.1477957 2.4762266 -0.08292023 1.3224171 -8.250417 -1.8876314 10.622801 7.4353642 -0.39169523 -2.7657273 4.617604 6.7355595 -3.267932 -0.7664057 -0.2719992 3.2996604 6.2094765 -6.569555 -3.4546924 -0.52581614 -6.429685 1.1281509 5.630059 -2.218814 -11.824084 2.1011815 -2.5548046 3.3779807 6.0917683 -0.20687105 -1.1340381 -7.131725 -2.2545354 0.010949522 -1.8432665 -3.3111236 3.6147876 -1.8692172 10.448158 3.2689753 -2.5302596 -5.9683847 -1.7841176 1.90561 5.4058437 -3.0154502 0.14384252 -1.511632 2.097365 1.6942933 -4.1934614 4.7212615 1.7269835 -1.1507653 -10.220939 -2.517739 4.3113523 -1.507613 -5.3175464 2.1353858 -1.4236755 2.036399 5.455202 -0.8905242 0.74772584 -0.15498987 -5.4830556 -0.7635224 5.5064087 -2.799888 -0.53066295 -0.27972046 4.1869063 -6.532338 3.0572245 3.1830368 0.7609973 -0.57591146 -0.69408876 -1.3342509 4.3359814 3.2460272 -0.29718977 4.9562902 -0.33380055 -3.6845438 4.4092193 0.8852295 -0.6629805 1.759796 -1.6216699 -1.6779854 4.0750885 -7.9325204 -4.507171 -2.3438034 -4.313978 -3.9179506 4.1479487 -2.2137897 1.4255407 -3.7764478 4.207998 6.4613857 3.7054799 -1.4598377 -2.8601694 1.620415 -3.0929923 2.1900446 -1.3903494 -4.4674873 -0.2405456 -6.3486876 -6.588747 1.7607793 0.025487602 -3.0306523 2.090817 0.4654376 -2.8576722 -0.13299969 2.2793818 7.0941 1.8977239 2.7868464 -3.2206593 -0.15054953 3.1428032 -5.3434296 0.63663584 -4.215631 -2.4111357 -5.1772604 -4.493884 3.433574 -8.430637 -2.001988 -0.15745702 0.70884526 1.3753722 3.5689592 2.5993977 -3.2825694 -1.1467804 11.24282 8.204436 -3.829442 3.2006943 6.2206917 -0.6485055 -1.6118197 -10.097949 -7.04812 -4.668455 6.084852 5.265145 -6.205884 0.53768134 -1.0207273 8.020111 2.105567 0.88636154 0.14149854 8.118333 0.34253645 1.0969971 -5.6056533 3.2518358 -4.6499486 2.9713395 4.7032795	Brazilin is a organic heterotetracyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has a role as a plant metabolite, a histological dye, an antineoplastic agent, a biological pigment, an anti-inflammatory agent, an apoptosis inducer, an antioxidant, an antibacterial agent, a NF-kappaB inhibitor and a hepatoprotective agent. It is an organic heterotetracyclic compound, a member of catechols and a tertiary alcohol.
7168225	1.7098687 2.414788 2.1960342 -5.9119716 0.7029667 -3.7870295 -1.3146018 4.693295 -3.6478233 2.991367 3.2451653 -6.031617 -0.23595434 -2.8537703 -2.045588 -4.094947 -1.5838337 3.512327 -5.6956463 -0.32473907 -4.9331126 -3.3957727 -1.3741565 -10.275976 -1.455122 6.6217713 1.0864078 5.959567 -3.9442842 -4.280747 -0.27750778 -4.7149067 0.04932328 4.446257 4.880278 3.8126967 -4.05976 11.1820135 -1.9550542 6.623575 -2.7568026 -7.126826 0.44339463 -0.7714991 -7.3534136 0.66596806 -2.039934 2.5044959 -0.91913563 4.834523 5.112791 2.399516 4.6059303 4.585855 3.4894702 -5.0518517 1.7711389 -1.5424107 0.49137804 -2.0172048 -1.3414941 -7.229351 0.47281557 7.8724227 4.284483 -0.10454285 -0.500315 -1.0985975 2.3097339 -2.2685895 0.35357857 -0.8716307 -3.1230114 3.69304 -2.6333506 -0.736961 -0.37390107 3.8716302 0.22486845 0.45054406 -4.7979274 -3.123483 -0.34205896 3.764106 1.8776922 0.2052834 1.9592639 3.4726377 7.3259497 -3.54438 1.1286848 5.529183 3.749119 -0.779965 0.025691032 -1.1029563 1.0556086 -0.19561118 3.0302057 5.509336 4.1137886 3.2643154 -4.1668634 -0.98257697 -7.0967445 3.847813 1.5619642 1.2949855 3.5439336 6.192092 -3.5817487 4.735855 -5.630032 -1.1911082 1.7985591 -1.3487533 0.071317166 1.8775916 3.7629654 7.4032397 9.020259 2.6068616 -6.2706356 -0.66935563 1.7428706 -9.69178 4.7794423 7.213665 0.95423776 3.667966 8.176733 -5.8666353 -2.907742 2.5801105 4.81262 -1.0291613 4.120139 1.5457956 11.050454 -0.80810153 -5.5294805 1.4271853 0.7702236 4.6059456 8.482047 -10.724878 -4.1755686 8.378767 -5.4987226 1.7767745 3.2207484 -0.13251857 -4.939138 1.3428065 -4.118117 3.2593572 5.5538764 7.4077325 10.728777 0.16882643 -8.214227 1.7106833 -4.3109646 -5.897842 5.4698324 -0.13751817 4.4718084 6.8751793 -3.48414 5.924691 2.9061153 5.5202484 -0.5708291 0.37604302 -1.6357697 -1.0646011 9.548381 4.031955 -8.450129 -9.94073 1.6412474 0.5248349 -3.8128963 1.4225148 4.827044 2.8124719 -1.5167841 1.0331725 3.6221128 6.890627 3.1282797 9.684137 -2.6820183 0.59219515 -2.323474 1.9365319 0.72113305 5.528575 3.744347 0.5279725 -6.447063 -1.0753413 3.3272305 4.395741 1.0751063 -6.5284543 0.8650589 0.72638005 0.2130833 1.013659 -3.0712175 -0.60534453 3.260585 -7.154176 0.9481687 -2.0155594 -6.728101 -1.5727152 6.3582916 -2.495694 -2.2786071 3.8682067 -4.314104 4.1956534 -13.24961 0.7259898 -2.7289288 0.8434539 -5.1107125 4.882977 -0.8147638 1.2235569 -4.9233294 -2.8009884 0.35075584 0.28924084 8.72308 0.27226037 -2.5791168 1.8043113 0.16123518 -3.010467 1.4531069 -2.2558067 3.370452 2.1553879 2.216592 -1.1385493 -3.129952 4.9067802 5.494251 -0.80199456 -1.2779781 1.9899536 1.0115895 -2.2237637 4.825506 -6.360784 -5.361657 -4.010417 1.0685457 -5.245889 0.3936377 -2.8080826 3.7012734 0.12543258 0.85580224 -5.1471043 5.909085 -2.689755 -4.841574 -1.736094 2.9353535 3.0790765 1.2182007 8.255926 -2.0774279 -3.8145547 3.6632662 -3.541378 -4.401162 -1.2335296 -2.4129322 -3.689813 6.8359623 1.6644317 1.177355 -0.2033266 5.035263 4.097674 7.2464294 2.1256492 4.2376385 0.15547267 2.290921 -5.9306183 4.1783237 -0.4083733 4.9446416 4.3963675	15-hydroxypentadecanoate is an omega-hydroxy-lon-chain fatty acid anion that is the conjugate base of 15-hydroxypentadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-hydroxypentadecanoic acid.
6556	0.1547445 0.21901625 -0.5274808 -1.1020912 -1.0695693 -0.7865416 -0.9805962 -0.4200958 -1.2942693 0.24704953 1.291781 -2.918139 0.16277757 1.1704614 -0.505381 -0.4474161 -0.50502264 -1.475764 -1.6347138 0.20821548 -1.7926593 -0.5477684 0.012726873 -1.193295 -0.79328316 -0.7468361 -0.12551369 2.4148 -0.7700208 -1.165992 0.9763255 -1.4989197 -1.985321 1.4544199 2.2160463 0.78515816 -0.8720083 0.5655601 -0.77139354 0.5467483 0.13244464 -0.67929476 -0.5081295 -1.1386251 -1.8714134 -0.9177094 0.527138 0.1974322 1.2199113 1.914071 1.0560386 0.098748304 0.5104724 1.1123081 -0.3992607 -0.295556 1.009415 -0.4390194 -1.0794733 -1.4314084 -0.8302222 -2.4219503 1.327185 3.115704 -0.014327288 0.26349178 1.4569926 0.89139456 -0.3602836 -0.3656182 -0.91893905 1.2241957 -2.3389108 -0.9186348 -0.34977916 -0.42302686 -0.8995652 1.3669394 0.6738074 1.1139717 -0.23874292 1.5064287 -0.86208224 1.8703562 0.7246566 -1.0591005 0.33181813 -0.7153776 2.806593 -0.93916667 -0.5290695 0.27585173 -0.2818039 -0.47439584 -0.14754964 1.9340371 -0.29810956 1.791205 -0.25831616 0.44568962 0.17868733 -0.6430801 -0.39780357 0.41377154 -0.2088325 0.23416859 -0.5972058 0.43537515 -0.94366956 0.9721885 -0.79499 -1.6929169 -2.0877638 -0.73277944 -0.4283371 0.21844932 0.405274 1.6095077 0.43334064 1.4781216 0.8491715 0.87785834 -0.10601848 1.0154232 0.15989856 -1.9485596 1.7308103 1.7877278 0.4280858 0.21586904 3.0622811 -0.965898 -2.1523256 1.1578636 0.236112 -0.45800233 0.14711228 1.0303308 2.3128133 0.6161615 -1.6405663 -0.31420514 -1.7837105 0.37531605 0.88988453 -2.6506968 -0.64314157 0.45779788 -0.8672453 0.044789195 -1.3138018 -0.83866775 -2.7607884 1.4837797 0.35837424 -1.6739899 -0.4592287 1.0140902 1.3866419 -1.0687996 -0.7913656 0.22111219 -0.6861763 -1.8219101 0.17349617 0.003009566 1.2470316 1.3160931 -1.0420231 -0.22131473 -0.31948146 2.6227117 -0.4550037 1.1384655 -1.3430377 -1.0584449 0.9854617 2.1303403 -2.1109254 -3.0043147 0.5632802 0.5506054 -0.41362864 0.56604975 1.3593935 0.119065925 -1.0359769 1.3105509 0.1606307 2.0751631 0.2579216 1.8201027 -0.1569185 -0.7556783 1.095348 -1.0335659 0.9647746 0.9337885 0.52042097 0.64599913 0.6862282 0.13579898 0.40479136 1.5887936 -0.7143082 0.043799683 0.844296 -0.2799778 0.41323036 0.41432798 0.01281473 -1.2341701 -0.367048 -0.39438933 -0.18644279 0.62624896 -0.101364136 -0.29613334 -0.2011652 -0.06071964 -0.7694012 -0.4617088 -0.7804857 0.50086427 -2.4817448 0.5220718 -0.4181714 0.61012834 -1.4186293 0.8841287 0.77535045 0.78533745 -0.6951365 -1.1771799 1.8667405 -0.039461732 0.7630291 -0.3601487 -0.32388797 -0.4873103 -1.6107082 1.5238633 1.8029349 0.046839 0.63225466 0.5033558 0.00018391013 -0.098705 -1.2610004 -0.3672429 0.6494215 0.13002592 -0.43500084 0.13546292 -0.013237461 -0.8143792 0.13290556 0.8617996 -0.50313467 0.52849805 0.78225476 0.2924067 -1.2528514 0.13079855 0.96770585 1.2526586 0.43231112 -0.11890614 1.0869313 0.34666476 0.84154457 -2.3707812 -0.66175985 -0.013116099 0.8496168 -0.29737782 1.0857829 1.186277 0.96285564 -0.8189191 -1.8085331 0.8258351 -0.43572146 1.6587546 1.8010646 0.679636 -0.27333534 -0.14787962 0.8433605 0.60046345 1.9559889 1.0655452 1.3777945 -2.3071284 -0.92961437 -2.3091128 -1.0375686 0.20028457 -1.0749593 0.8420168	Isopentane is an alkane that is butane substituted by a methyl group at position 2. It has a role as a refrigerant.
121232723	2.574037 9.691927 4.96444 -14.592782 4.1139984 -17.676918 -3.5786595 9.97154 -4.6268034 6.2434072 8.222588 -19.044739 -3.2274952 -2.725727 -1.9044937 -8.007331 -2.9855425 4.5539184 -25.381725 3.1701095 -14.363712 -13.555174 -5.280439 -25.99787 -8.489272 15.529904 2.6780658 16.123674 -9.696063 -12.152756 3.8016388 -9.645066 -1.0319442 14.732793 19.22556 11.136451 -12.344297 28.117994 -5.177946 13.453649 -9.089321 -16.355742 -2.2484527 -3.143974 -19.76299 -1.2538697 -5.16237 9.510951 -1.1641376 22.153107 15.175416 5.7301617 14.077479 9.549407 15.324356 -12.350989 3.3908217 2.089025 -0.026141003 -6.837665 -2.9411182 -23.570578 5.294854 24.736567 8.032892 0.9190124 1.2396544 0.057326555 3.1520817 -6.7859907 -1.2486467 0.1951833 -12.299835 12.220689 -4.694422 -2.1963975 -8.347317 14.638193 1.0933974 4.732422 -16.694223 -6.0969443 -1.3694783 13.909631 6.906586 -2.9670398 11.568504 7.1052976 25.767607 -11.632369 3.4790025 10.345777 8.885294 -1.5394571 1.9580448 -2.0548646 4.6465645 2.5969465 7.6216817 13.906791 13.197782 9.130102 -14.029947 -1.6379693 -10.067614 9.7921 1.1172628 5.888606 6.370736 17.879293 -11.961588 10.953427 -12.497038 -3.7986016 9.000406 -7.27468 -4.606952 9.484707 14.668681 21.126492 23.824226 10.002107 -19.046993 -1.4245449 7.9302545 -32.909065 18.91754 23.428986 -3.1554782 12.874425 21.603237 -10.412134 -11.585718 13.809206 19.920296 -4.139882 9.397703 4.2038293 30.877789 1.9057297 -16.523249 1.7393191 3.354759 11.222643 28.895359 -30.19792 -12.627798 25.187595 -20.203354 3.1218 10.008975 0.26561582 -15.802893 8.486785 -9.851627 7.975572 17.248505 22.296381 33.319702 -3.0548675 -23.816044 4.01104 -13.678199 -15.227954 15.442417 1.9163487 22.843023 18.29937 -11.172876 12.750364 9.089748 21.09447 0.038649816 -0.72660285 -6.511883 -2.6683328 29.548077 16.071247 -26.446865 -27.551622 -1.3772095 3.289402 -12.295504 4.3511567 14.349637 7.4536395 -1.2205378 -1.5825922 11.260142 17.920382 8.068273 24.783762 -5.9677534 -0.16572277 -0.80514205 5.010738 1.0691916 14.236072 10.59257 3.0127032 -11.471277 -1.6938804 8.863728 12.458101 5.006767 -15.697671 0.26735663 1.469693 0.09722699 4.1526637 -4.985271 -4.1559353 4.5441194 -17.553844 -3.2098167 3.4198465 -14.758701 -1.4629467 17.321898 -9.816197 -7.10037 8.643438 -8.6942625 11.354481 -33.970444 -0.42448437 -12.953869 2.1468458 -11.557807 16.984325 -0.34315938 4.1564584 -10.861588 -7.215337 1.832154 -0.10583105 24.196276 1.9451855 -12.835891 0.43672824 -3.8758914 -6.7482867 6.149849 -5.7404237 11.937852 8.141196 4.0923314 -8.727939 -8.358808 12.309113 12.198631 -0.13713445 -4.221113 7.6832075 4.890075 -2.5243063 10.622318 -19.217617 -15.1974945 -4.698185 0.19866052 -12.505409 0.094989 -6.619708 11.248803 -1.8543723 4.6352425 -9.471238 17.837639 -7.204727 -9.108302 -7.436824 0.83858526 4.310796 9.764593 25.513323 -7.266799 -9.683397 15.427442 -5.122263 -9.572105 -3.072645 -4.4121814 -3.7817612 21.64658 3.711544 -1.3346744 -1.4106658 17.25444 11.594304 17.573385 2.625825 19.20026 -2.711646 6.710583 -20.624062 8.47885 -2.2653584 11.214287 11.249619	Beta-D-glucosyl-(1<->1')-N-tricosanoyl-15-methylhexadecasphinganine is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tricosanoyl-15-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphinganine and a tricosanoic acid.
131708346	8.983448 21.148088 7.0332274 -10.422927 5.617006 -26.551613 -5.794429 16.272617 2.8143904 13.58161 19.367981 -18.117695 -1.4850552 7.2569704 4.4870033 -11.46617 3.3792505 -0.5498063 -33.686302 12.4001045 -24.715216 -19.735792 -18.154926 -19.892956 -18.399498 9.69205 4.590804 19.518005 -9.861896 -16.958794 -0.49339095 -4.548745 0.506623 17.685856 21.222403 10.253972 1.537457 21.407995 -1.7613328 8.417221 -14.404022 -3.4786475 -4.743215 -9.026602 -19.453049 1.1200563 7.521936 0.725186 -4.2666974 10.136487 24.680967 -0.05755128 13.800858 11.873076 20.043882 -6.988886 4.87433 -2.1306963 -9.18072 -12.576815 4.176111 -15.751877 10.444228 17.504425 -0.8965981 -0.2670021 8.762827 1.7727902 4.9547462 1.2757331 -0.26820466 7.581481 -21.290276 7.9099555 -3.0010688 2.0853794 -19.02094 8.329394 6.295645 7.200347 -10.85546 -10.933387 -1.7383202 10.138285 3.3912623 -4.041857 14.432274 9.857297 20.412182 -9.532224 -3.298776 0.111283034 6.2209897 2.7196815 -7.4386706 3.0009625 14.830125 -0.6378201 5.9656134 5.8110533 11.333515 9.837877 -11.73521 -2.2499287 -4.539385 -3.0125687 -0.39990938 -0.5035286 7.3149385 24.253862 -19.928764 -5.3509703 -14.435545 -2.375985 16.138254 -0.4341964 -3.1796517 1.9782523 16.336916 15.122663 22.035921 -1.0124675 -27.430794 -0.7493855 12.30217 -26.409311 30.602324 20.085577 -1.4645746 20.668776 17.02147 -1.6684821 -19.173126 19.374666 25.69055 0.7672623 8.653391 0.64155346 30.774134 13.268708 -3.5390592 -6.4326053 3.2213645 18.141073 29.7689 -27.014915 -5.2404466 27.84447 -22.294397 3.0568433 14.252139 1.5861859 -25.227448 2.5256493 -5.6015234 5.0194144 19.389427 22.878086 25.218695 -10.342089 -15.635116 3.606001 -21.375069 -14.046223 10.659751 -11.635634 28.966135 13.539106 -19.627855 0.92294466 6.890877 16.07091 9.869282 -6.4179626 -0.5123523 -7.7783337 27.802553 13.618994 -3.7285223 -12.551011 2.239587 0.0779887 -8.860776 -1.6370152 13.76493 1.6037083 -3.6086805 -1.8770808 6.171387 3.572178 14.834594 17.087332 1.270229 -4.1817675 -7.079122 4.4292097 3.2830203 -1.5320632 -2.014343 -2.0581548 -10.306451 -10.032564 12.442556 18.727724 3.1632292 1.4634633 3.4608178 -1.7434852 14.2407875 13.942716 2.4877193 1.1065897 0.8689599 2.558 -1.2326655 11.620855 -7.3265877 7.0676823 15.333084 -1.264606 -3.8222392 -7.6022096 -9.718157 8.600927 -23.116785 -10.358505 -5.2651215 0.3691977 -2.0592492 1.2559212 -0.8976381 14.529541 -7.8595057 -8.053983 4.152625 1.3525761 20.78743 -5.0903606 -2.7943435 -4.3914375 6.806927 -0.17765954 0.9500531 -7.8823695 14.656028 -0.3036777 3.1078782 -7.239968 -5.093634 0.8402683 15.582047 7.552174 5.1812406 1.4769926 -2.6242287 7.09292 6.0008883 -20.25001 -5.7779393 -3.4108377 0.166165 -9.135046 -3.2371342 -4.353589 8.747629 -2.7509015 6.0890894 2.1470473 12.94017 -7.994326 -0.29834998 3.8803155 13.115439 -0.29186356 24.270592 7.16691 -0.75560236 -14.437879 2.5237334 1.8681434 1.2648613 -7.6117706 -10.051601 1.1843544 17.621626 -7.281944 -0.7869969 -7.028385 9.5138 -3.3368185 20.23296 1.708303 17.396646 -9.287248 3.3389091 -20.713602 -3.3918428 8.901039 7.523725 9.0151825	2-hydroxy-3-methylundecanoyl-CoA(4-) is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methylundecanoyl-CoA; major species at pH 7.3. It derives from a 3-methylundecanoyl-CoA(4-). It is a conjugate base of a 2-hydroxy-3-methylundecanoyl-CoA.
3501	-2.6612422 7.7232556 -5.2627378 -0.082323 -0.6586267 -4.5537777 -11.967725 4.0866313 -3.1507618 1.7434846 4.881687 -9.129363 -1.0828428 14.391904 1.8808533 -4.21728 8.546724 4.761105 -14.447411 5.10266 -4.4936085 1.3701891 -2.1698215 -6.9701514 -0.124149 -1.0988984 -1.4769634 8.122913 -4.3233175 -6.319509 -1.9928087 -0.7582227 4.6735744 4.2578793 2.3951592 2.1331458 2.6241944 1.0669987 -1.1768347 -2.1545036 -0.24341884 1.5856661 -0.13972056 -5.268467 -4.6384625 -0.30619296 9.948923 -3.6813686 0.6913609 -1.1907316 8.364436 -0.71515644 3.0637054 6.0576653 -7.669333 -3.3058698 -3.110443 -9.294209 -8.399216 -3.3360434 -1.0528924 0.56320095 -1.4520562 3.824918 -2.7058382 2.3965244 -1.161047 3.9396095 -2.5476887 4.1063085 1.417582 1.9418969 -4.0785904 -1.641686 -3.437363 -2.9452193 -3.5737514 9.1692295 10.895512 12.453385 2.2227812 -5.2136326 -0.10548511 6.2727036 -4.7688026 -1.2787046 3.9323075 -2.9656227 10.79006 -4.723872 -1.7066283 -8.052373 0.0029978827 -0.5372094 -0.49725142 5.908757 -1.3457022 -1.4818424 -6.267985 3.8852806 -3.1006887 -5.01368 -8.5718 -0.5042547 4.130658 1.8732021 5.137774 -3.4125266 -1.2896292 3.103207 -2.1978328 -3.7906158 -5.677163 -4.888334 11.549004 -5.802801 2.666241 1.1570569 4.5249467 9.352871 3.283819 -3.05171 -8.90975 0.20925567 10.013997 -7.5620117 8.870577 7.4568915 0.8101587 5.309244 8.411853 -1.2137014 -10.577009 2.0104063 13.372976 2.7309353 -1.1750487 -6.12778 0.2169054 10.430626 -3.4644642 -2.1282735 2.7752817 7.733798 12.050195 -3.2255218 -4.3332424 4.5281425 -8.232945 0.12801677 11.050283 -5.983697 -17.682789 2.5748587 -2.7859218 -2.029836 4.606362 2.6240458 -0.29311305 -7.8368826 -1.9699087 0.6733885 -8.874428 -3.339394 7.1362615 -8.144802 12.822124 5.023399 -1.9665625 -5.738686 -4.495262 -1.192574 10.201926 -5.2475314 5.0023365 -4.4488997 4.0792265 0.09791561 -7.3149567 0.91140556 10.340981 -1.2203265 -4.1148663 -4.1266356 6.3013268 -3.4323852 -7.1474314 6.0397573 -0.11350396 0.81221557 11.332202 -0.94694835 -1.8223946 -3.7149959 -8.160344 -1.6781229 0.8833477 -1.8136904 -0.7749145 -0.51853716 5.964128 -11.50173 0.9488818 1.1552557 1.8931438 3.8682885 1.1839867 -5.862973 8.800966 0.97950894 -0.96648836 11.243862 1.9590249 4.111312 8.529338 2.406759 -0.47689283 5.112296 -3.892317 -2.636872 4.0425186 -13.732172 -5.9578967 -8.08948 -9.459022 0.46466187 7.384258 -7.7544947 2.1844318 -3.8760955 0.92583174 9.702406 2.2778742 -0.87471044 -3.684476 -1.6317718 -1.8603612 1.2715881 3.685964 -1.9682717 2.591016 -14.149004 -7.055601 -0.6151908 0.5204754 -2.3309484 7.138971 2.0073001 -5.278222 5.048212 6.2296314 6.096248 9.074361 -0.093730256 -6.885418 0.032564037 6.2943807 -9.424024 2.5472243 -10.61241 -0.6416414 -5.1661167 -10.906607 3.9437497 -8.626166 0.016468517 -1.5808456 1.2561069 3.1473322 5.8828115 6.5322375 -4.5839896 0.76881665 15.147423 14.478766 -2.9470043 4.855857 7.6457148 -1.9395957 -5.1855025 -12.223917 -10.911967 -11.087392 6.2064204 4.905667 -3.5115423 3.1910613 -1.4426702 6.3492856 0.5396049 1.6635795 2.7663825 12.379587 -4.8198934 4.143082 -4.4300985 1.5881927 2.7656202 3.5181854 4.9432497	Goe 6976 is an organic heterohexacyclic compound and an indolocarbazole. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor.
53239729	-1.5299368 11.916272 5.841098 -0.014598619 0.685157 -30.175566 2.0424578 -1.188851 19.485197 6.1758223 -1.9944912 -8.027227 -15.124481 13.254317 7.734694 -2.0453358 8.850873 -11.886957 -37.324352 17.27478 -8.406972 -22.210806 -16.662666 -7.3907046 -15.666393 4.1770544 2.3524938 9.7350025 3.3790483 -7.4433746 4.0611267 -1.7280657 5.691584 13.483226 27.392763 -1.288599 -7.1224785 14.498058 1.8981553 -0.81578356 -19.463015 5.0639887 -2.3903735 2.6833389 -3.7814384 0.41653863 -0.271963 9.313838 -2.5177157 31.737516 10.462295 -5.2450876 14.449006 0.51915413 22.077288 1.7553113 -6.126499 14.627295 -5.5694857 -2.2492769 6.323888 -12.360394 0.012338374 9.588401 -8.015069 -2.531825 5.5222964 7.1257405 -1.967611 -13.614762 0.8068552 6.963684 -12.217287 7.630593 2.619303 -9.720083 -24.179937 18.847195 -1.6578429 2.9250364 -12.175021 -11.522536 -6.680458 3.567468 6.500196 -2.7450914 14.157668 3.3033178 11.403428 -6.493281 -0.8409787 -2.591376 -0.95516074 2.700482 -2.6207786 -7.6471376 12.58022 4.273537 0.15282415 -6.181987 13.713296 -1.3961545 -20.473549 -0.9986911 16.567516 7.324451 -0.45058012 3.0743997 2.8047676 5.6617007 -10.383609 9.409839 8.362813 -3.5605087 23.653616 -14.756085 -7.5981956 7.015375 16.955643 11.095673 14.797401 4.5036364 -18.575367 -6.520408 8.350672 -30.10269 21.97661 12.153013 -20.14997 11.44418 -1.8737329 5.4999886 -16.783459 21.516254 32.920197 7.7981234 10.047352 -5.03221 20.249601 20.504774 -11.858292 1.0664722 6.4853697 5.0917406 31.95308 -8.787754 -12.533735 23.31585 -18.732918 3.7788062 14.790378 6.142679 -13.282054 4.6136465 -0.99482536 10.681711 27.903566 14.390347 28.115324 -7.053947 -26.67334 1.6653006 -11.705515 -0.71806806 7.787814 -3.5182774 43.07 10.58678 -14.306955 -1.4768786 12.312377 16.631933 12.045446 -4.9224215 -4.3732743 2.7592993 17.328041 16.41822 -4.4031334 -0.070951924 -17.173096 3.266013 -16.19067 -0.3392243 2.336238 -5.7485237 7.7787 -14.266997 4.034159 -2.8595715 9.808551 8.094878 3.5541885 10.282907 1.1570926 12.561348 2.2547803 1.9302504 3.0009117 2.7657638 2.2871356 -0.95597017 8.598999 19.60507 9.191388 -1.3634822 -4.578307 0.36760545 -0.7916873 12.714473 4.102523 -3.7862804 -13.073258 -6.035134 -8.551241 12.76464 -1.8091997 0.4697651 6.6825943 -11.252786 -3.1597495 -4.5655007 -0.18759947 14.326269 -4.9513164 -15.817214 -14.606985 3.3408372 8.26692 4.1223755 2.069648 3.2222364 5.7763543 4.6183553 -4.547676 1.4896677 17.660883 0.02485931 -19.771683 -9.27695 -6.8625774 -4.593822 -2.5678594 -0.8821694 14.083489 4.189789 1.8791867 -10.346245 -3.2818022 -4.0040474 4.544294 4.907482 -10.578375 9.206054 11.04614 14.096093 -0.072241195 -23.287848 -10.872986 6.5016847 -12.622968 -8.514251 4.4315557 -0.5036419 2.6290107 -7.0679007 11.108951 6.081313 13.167385 -0.84008515 1.4907616 1.7335839 0.40130994 0.27311978 23.860186 22.396685 -0.62902194 -10.815697 9.694875 9.599355 2.7766035 -6.622574 2.1728947 0.0322195 14.207971 -14.155259 -10.193617 -8.299991 17.848272 5.7365527 4.314602 -8.84747 27.39646 -1.4473745 6.7476125 -21.582926 -2.7159467 -7.156615 11.625302 5.7801247	Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp is a branched tetrasaccharide consisting of beta-D-mannose having two alpha-D-mannosyl residues attached at the 3- and 6-positions as well as a beta-D-xylosyl residue at the 2-position. It has a role as a carbohydrate allergen.
14135805	4.4221163 5.350427 3.0193362 -5.9509354 -3.9320605 -6.0452027 -6.661168 0.01982236 -5.411215 7.0949454 11.552218 -4.304582 6.1594667 3.3968034 3.9863133 -4.4639554 6.116715 1.2494792 -9.194877 2.6019068 0.92179865 -3.3673801 -2.406716 -6.7408857 -6.469388 1.2781968 6.329221 12.174615 -3.0464323 -6.075824 -1.082854 -0.851445 -2.4920092 2.1065478 11.626786 4.288475 1.9942267 1.451163 2.501929 1.22369 3.241166 -2.2794347 -0.074053146 -2.1235726 -0.9538381 3.7494984 -1.0184056 0.05241178 -0.6147195 -0.9069809 5.250047 1.9981492 1.3198652 2.424216 0.09132503 -1.4769088 -3.8329508 2.446053 1.5809126 -4.0263476 2.8320115 -1.6873176 -1.325483 5.9498005 -0.49415308 1.4993808 2.0591748 0.02729702 4.3152313 -6.850151 5.9749045 0.3249176 -6.874054 -0.3476128 -2.91473 -0.9824916 -7.4099813 6.5118027 3.4662132 3.1314847 -2.4117763 0.49541375 -0.2328524 7.18914 0.81234926 -0.5085334 -3.765162 -2.9281964 6.399952 -2.5986803 1.2814044 0.34440362 5.6109796 0.75280976 -1.092044 -0.19286776 -0.17270628 0.19574177 -2.227477 0.70760334 4.3858266 -1.7861024 -4.239442 -1.2244848 -2.3670502 4.524619 -1.3587621 0.35379988 3.7573488 2.61627 -1.4975901 1.4637265 -8.095807 -6.782212 1.0515885 -2.751234 -5.9746637 6.4366064 3.3921976 7.6901164 7.408678 -1.3239884 6.994282 1.384017 5.3503737 -10.693856 5.765959 6.0672364 -2.7519262 5.8048086 1.4088727 -2.7399642 -6.1831613 3.4059227 5.0221796 -2.314325 0.058763176 -1.7006981 10.68902 5.7063527 -1.9167199 1.1055156 2.9414864 3.5202684 6.136826 -13.9894705 -4.6833344 5.5831976 -4.396702 -2.023419 -3.3946877 -0.5557724 -6.9629345 3.5200496 3.9399195 -2.7700577 -1.9146698 6.307914 10.042691 -3.1676853 -6.7918086 5.610666 1.4586759 -3.9778342 4.697695 2.0471985 2.6708407 8.128614 -3.9118567 1.3269234 -0.054137144 9.295931 -0.8466467 3.338122 -3.73943 1.368557 7.001794 3.755859 -2.2699656 -1.2206736 0.6549119 -0.90476507 -7.0751963 -1.608114 1.1084937 0.22687937 -4.7736864 0.14170378 -1.3909965 0.55287766 3.168628 6.4875546 3.254485 -1.8691125 5.2245545 6.152768 7.917224 -2.6596344 5.036351 3.801547 3.977559 2.4209392 0.69139 1.4834651 -0.36659053 -3.4367454 1.7138345 -5.1879864 3.9515421 -2.8173387 -1.3087369 3.1584895 4.7713776 -4.081601 3.2180803 -2.579067 2.127305 -3.579893 3.2402859 -0.51473206 0.85592484 6.041526 -4.36743 1.9945837 -5.5717435 4.2761145 -3.1348267 0.93809056 0.7114341 4.165072 1.8689231 2.719311 1.1785147 -2.9084365 0.25716358 -3.8031144 -0.5707706 -4.4617653 -6.2061043 -6.7928934 -3.295849 -0.3764826 0.022349596 -3.4812806 -0.099430144 5.920433 -3.7015424 1.1985753 -2.851832 6.338525 3.0836496 2.664075 0.18112142 0.6103883 1.8514315 -4.629449 4.649931 -1.0685197 -4.319418 -3.5312505 0.2837706 -4.8218756 -3.490392 -1.811321 -1.7307382 4.05179 7.206331 1.6918867 4.502551 -2.4436758 -3.2407908 -2.4372728 0.34561783 2.5673242 -2.314262 6.872529 -0.4186398 4.3110943 2.8272338 -1.0404584 -7.530766 8.794682 -3.8935504 0.0032520741 2.4551563 2.5209987 -0.5405537 0.21991196 4.720189 6.266333 2.7216134 2.2999034 1.2532079 1.0222819 -0.0625703 -1.7345569 -0.49832448 2.2887914 3.701974 2.3046627	Rosafluine is a 1,12-diol compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions. It is a diol and an apo carotenoid.
193305	-0.6386716 1.9934242 -1.3925445 -1.5524869 -0.9028422 -3.105492 0.053712778 2.477175 -1.9269297 1.6636369 1.8779358 -3.709325 0.48888627 0.14787567 -1.0508609 -1.5866436 0.39047137 0.5125568 -4.766119 1.703407 -2.1619627 -2.6131685 -1.5678052 -2.6027794 -1.5290928 1.3525025 0.5657109 2.1040587 -1.5273339 -2.9187186 -0.37629458 -1.1046212 0.9798823 2.8173122 3.1105654 3.0163736 -0.5889274 2.3356576 0.2133029 2.8950052 -0.6232755 -1.0531564 -0.66835004 -0.58350956 -3.6029434 1.9272724 0.06968282 0.644338 -1.7826623 1.786674 1.9089869 0.62430733 0.81880516 0.98581916 1.3329239 -0.085797295 -0.61405206 -0.31101012 -0.070966154 -1.2914777 -0.67254007 -2.1917403 2.1124153 3.6100671 -2.18469 2.3387067 1.5365202 1.2536483 0.87701076 -0.5825709 1.5723121 1.9115729 -2.3079998 0.41668898 -1.5029439 0.035909206 -1.2863274 1.2180644 0.5088746 2.5991163 -3.1350684 -1.5274252 0.3245295 2.0957694 0.96202916 -1.6421539 -0.18095767 1.2114421 1.8575656 -0.47761852 -0.40402174 0.996956 0.72523475 1.1760006 -0.7978329 0.29642048 0.19500785 -1.0569086 -0.6726581 -0.045713082 1.6260216 1.1071302 -1.7255174 -1.6828095 -1.3284261 -0.36654213 -0.72578055 0.4752042 0.2526499 0.52141315 -1.8565781 -1.24978 -3.3393493 -0.3366865 -0.36376053 -0.58212763 0.90825135 1.951014 1.5049253 3.078735 1.289971 0.8816947 -1.6844866 -0.70063096 0.436103 -2.9030626 3.351953 3.5031786 -1.6686902 -0.17508243 3.6644237 0.09967155 -1.8580275 1.258574 2.4897125 -0.76722693 -0.19218893 0.13089445 5.291786 0.20976931 -0.60922617 0.27813435 0.70228124 2.5717835 3.5754488 -3.8125846 -1.7106667 2.662183 -2.4585426 0.28272915 0.9817952 -0.7972876 -3.4986703 0.5986012 0.3961232 1.1184055 3.1291168 1.6284457 2.787198 -0.73797965 -3.273308 1.6816785 -0.4622735 -2.047015 0.94006974 -2.274543 3.1795087 2.2349792 -1.4675608 0.027012479 -0.1131689 2.2691011 0.7116232 -0.011701822 -0.58790153 -0.75667036 5.108587 1.7139957 -2.8947048 -3.9786665 1.7568723 -1.3077241 -2.9364338 0.13014466 2.7409592 1.6782013 -1.362926 -0.7332741 1.9337724 0.93843085 2.402608 3.4228568 1.410105 -1.8976923 -0.91926044 1.5264723 1.2268873 1.2796586 1.0074667 -0.6367646 -3.1117816 -0.5739315 1.0844618 0.717732 0.5550206 -0.3661774 1.3009694 0.4148184 2.1959016 1.009429 0.19548939 1.2865142 0.5110714 -1.5453935 1.2703276 -1.0212189 -1.1489213 -0.49193433 2.7228124 -0.8228524 -1.5621067 2.3220599 -2.139856 2.1588676 -4.4082866 0.8524357 -2.601804 0.48298496 -2.7062802 1.9908019 -0.010708213 1.6479195 -1.8076979 -1.1882995 0.81652516 0.2730615 1.9502703 -1.4218036 -0.8835732 -1.5639057 -0.68070114 -0.0036459714 0.18489185 -0.22562222 0.09893975 -0.95213884 -1.2210913 -0.36611935 -1.8349152 1.689925 2.6650476 0.82110524 -0.41584155 2.1200376 -0.43154696 -0.4085106 3.073838 -2.7983823 0.33433327 0.61080897 -0.07935206 -2.5470624 -0.6251897 -1.0380205 0.69689584 0.71894854 3.1343114 0.28551725 2.5382712 -0.97512066 -1.8546083 -0.3456247 0.736813 1.268658 1.8185502 1.0866288 -0.14812231 -0.16634111 0.30186898 -1.5172604 -3.493193 -0.34020615 -0.43531397 0.3144463 3.0621028 -0.9475789 0.3960268 -0.10549539 2.474474 1.2458051 3.0380356 -1.2245433 1.8668745 -1.2528012 -0.9653851 -1.6928566 0.60003996 0.4174564 1.7952431 1.1472334	L-glutamic 5-semialdehyde is a glutamic semialdehyde arising from formal reduction of the side-chain carboxy group of L-glutamic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a L-glutamic 5-semialdehyde zwitterion.
11712351	3.3219109 8.418973 -6.1397 0.03011632 -5.3525367 -7.743666 -9.764733 1.1504424 5.0232024 7.691595 4.4655285 -4.3692217 -3.0850053 17.598656 5.151271 -2.8789456 12.8482685 0.612895 -17.243214 5.5870924 -3.9629478 -14.901728 -9.805361 0.39752978 -5.2057858 2.6097515 -1.4418699 14.094173 0.37440768 -6.7993035 3.850387 -4.5140214 3.6003757 8.221816 10.74616 0.120431215 1.0080767 5.8654943 -5.055539 -5.471312 -4.24942 6.520395 10.700298 -8.492215 0.59760684 -9.899078 3.7790937 -4.094168 0.16152264 7.823767 9.102406 -6.27478 9.690346 2.6533492 3.3085213 7.266883 -5.407326 0.51414955 -2.7159996 0.7670615 6.8327165 -4.4794903 -7.1917224 10.31417 -2.6603715 -2.9610736 4.9756236 10.722594 1.0792006 -3.1073368 -2.5035443 2.1644576 -5.8078656 -1.3037765 6.0427785 -4.2658525 -6.1428447 13.602656 7.910729 9.7985115 -2.8999307 -1.6456468 3.3515034 6.2624674 1.1131724 -6.332718 3.9100218 -7.5126634 12.278216 -7.033024 1.8040203 -1.527828 -2.80772 -0.7732933 -4.254275 4.258206 1.2231363 4.331663 -4.0538607 -5.130069 0.46323603 -13.072303 -11.577667 -0.6291463 11.719032 5.766014 -0.95650864 -8.573004 -1.9064457 2.345316 -5.6529174 1.0994211 1.8469621 -3.103175 13.285455 -6.661693 0.42834735 -1.8741167 9.002831 8.609347 4.5502143 1.4752328 -5.467714 -3.4349227 13.307931 -16.850237 14.420119 3.6726549 -5.5208936 10.028493 4.453279 4.774633 -11.314914 5.154128 19.150291 5.6017356 3.3241649 3.7528236 4.9804616 13.850012 -2.2705016 -3.8433387 -2.3393795 5.2739477 6.0424714 -5.2424335 -6.12683 4.6303315 -10.306778 -1.7414002 3.134606 -4.1868043 -15.601971 3.6923058 0.37170333 -3.4963567 9.835862 3.2152202 2.9672213 -8.460531 -7.698384 2.532599 -5.269199 -5.709028 -0.50058967 -0.57173276 14.71265 7.8433385 -10.729444 -6.7246385 0.17528564 7.3906803 5.003675 -0.4732182 -4.201242 -3.1725733 1.5686147 7.312934 -0.6136191 6.5606127 -1.1726038 3.366296 -11.91444 -3.987889 3.1378748 -2.6460838 -8.871615 3.890557 3.8836396 1.8874116 6.050167 2.9657362 -0.7288054 0.65885764 -0.047203317 -1.5157788 7.6578646 -1.547189 2.2500856 4.2670794 3.199322 -7.729311 2.264794 11.074073 4.0672865 3.382793 3.0306761 -5.7707186 5.3190713 3.9354072 0.42222217 3.843007 -0.93608785 -8.097861 0.6794835 3.964988 1.4668088 -0.16716635 -0.56408614 -3.8492467 3.4468215 -12.788629 -4.8031025 0.8983345 -5.5611258 -8.385875 -0.16876176 -3.0489202 3.001464 0.31889927 5.872693 6.5860105 9.108764 -2.552821 -0.17806779 1.0809442 3.9789603 1.2259208 -5.3755937 -10.230579 -3.7960749 -8.326849 -11.694895 1.6476556 -1.2793373 -4.4601645 3.7806804 1.2734015 -6.001872 -9.617068 5.4197297 7.5413923 -1.1602262 3.6346827 2.0921383 4.6502767 8.868159 -6.667547 -1.5010265 -2.7251675 -7.3378267 -1.1823559 -5.079789 1.7699287 -10.91769 -4.5117326 1.144701 -2.9411252 3.809433 3.8748221 2.4536972 -4.105627 -1.5861223 9.623261 11.476769 -2.44634 4.1552277 6.3666606 -1.988763 -2.2538836 -15.814727 -6.309749 -3.318685 10.432574 5.3266754 -8.791545 -10.890985 -0.41893238 12.5651655 4.4902024 1.0949929 -1.9412296 18.324806 -0.74767965 -2.6494017 -14.931416 6.892841 -6.463426 0.08460888 9.896932	Rubriflordilactone B is a terpene lactone that is a bisnortriterpenoid possessing an aromatic ring. It is isolated from the leaves and stems of Schisandra rubriflora and has been shown to exhibit anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a hexacyclic triterpenoid, a terpene lactone, a cyclic ether and a gamma-lactone.
86289896	0.22044511 7.785849 -1.086153 -3.91732 1.2598286 -12.28755 -4.317775 4.5473366 0.2557668 3.0832806 2.598439 -6.070641 -1.6344323 5.5225616 3.1362054 -1.3067045 4.2108617 1.2662008 -16.750158 7.920506 -7.027755 -9.238312 -2.6375196 -9.966665 -5.2942433 0.67731667 0.42937434 10.62681 -3.7287529 -6.892614 -1.1164056 -3.393996 1.0239694 6.4521036 9.002204 5.45091 -1.1197631 11.842304 -2.6909437 3.7912664 -6.2713056 1.6955515 1.0380781 -2.335447 -6.2703514 -3.1244411 2.4153883 1.6109207 0.009978905 10.716402 8.040264 -0.30418074 6.406405 2.729558 4.990205 -4.285438 -2.1014519 -0.65478206 -3.5301135 -1.2876209 -0.67449987 -5.820028 1.3287979 9.369987 -2.1563578 1.8536034 0.37777615 0.84573865 2.1477551 -1.9993362 -0.3654749 4.878102 -7.2171936 5.043112 -1.9978139 -1.4742612 -10.4087925 9.156686 3.7394319 9.286792 -6.882669 -4.64879 1.421084 5.0135536 0.6427673 -4.848221 4.4413896 0.18498942 11.369398 -4.1072183 -1.5638112 0.28181386 0.88700074 2.191103 -0.5954734 -0.412842 1.6615151 -2.2393687 -3.0176048 -1.2023591 2.5131993 -1.10587 -8.896894 -5.185747 3.692354 3.3069835 -1.0324659 -5.4452662 -0.08336993 7.89955 -4.753118 -1.8402617 -5.0297365 -0.5874953 9.627802 -6.1286383 2.077683 5.220246 6.187153 8.60943 6.9850917 1.4298829 -10.680641 -2.7481246 7.4202585 -15.568857 11.965109 9.141405 -4.362017 5.437243 9.522105 -2.1484635 -12.058526 9.026111 12.875058 2.168973 0.579618 -3.7685995 10.5938635 9.227431 -6.957239 -0.53775007 -1.304109 6.088686 16.580776 -11.1789875 -4.5650187 10.091538 -10.426078 4.2703886 8.380651 0.32811478 -13.354487 2.4115307 -2.5225644 3.3254166 11.819222 7.002499 12.511501 -7.132909 -11.745674 1.4547522 -6.3545575 -5.302834 5.314508 -4.426746 16.862848 8.355738 -8.303311 0.76720554 2.7426596 6.708498 5.04073 -0.6529686 0.36630225 -2.196895 11.288229 7.513523 -7.7810245 -7.5002823 4.753261 -1.070593 -8.994249 0.30399114 6.787804 0.05217807 -6.8416066 0.42535242 2.6173644 3.7531579 9.97644 6.6973276 -0.4894838 -0.66359854 -3.1773062 2.4909997 5.281059 2.5968833 1.4410498 0.6005703 -3.3928144 -6.488363 5.3555245 7.797152 2.940877 -1.6777911 1.6083262 -0.60990834 4.406788 6.5868235 -0.14647198 2.7245343 -0.8824175 -5.7027655 3.065581 3.0677447 -5.095306 -0.5234886 3.1197917 -5.2771444 -0.7761213 -1.0387231 -5.1877823 3.0857675 -14.261449 -2.1140652 -3.7980099 1.6230235 0.98963827 1.9397788 2.3664107 6.101604 0.26125458 -2.7031374 -1.3000101 0.67993927 8.416924 0.3585689 -5.932389 -2.8880334 0.1697101 -4.095965 -1.5263906 -0.90642923 4.9692483 -2.1186714 1.9624724 -1.8261768 -5.1267138 2.084921 7.080363 4.606169 -1.0420632 1.5294845 -2.7214386 1.9493675 6.043566 -11.828613 -1.679641 -2.4839911 -2.5392582 -5.105251 -3.8599865 -2.0776923 -1.5996438 -1.8038285 1.6349936 -1.6177015 6.306437 -0.8199788 0.16164379 -1.9979225 2.2351172 6.350617 12.07525 3.5578299 0.13022727 -3.2795582 1.7450438 -2.0406842 -6.313971 -6.8919163 -2.5633886 3.4821098 6.2498093 -6.054348 1.0550207 -2.7645729 8.30546 -0.39722332 5.3842278 -1.2033608 12.902709 -3.7137258 2.4316149 -10.965242 1.6780115 -1.6023873 4.695012 7.170664	Ibho#10 is an omega-hydroxy fatty acid ascaroside that is bhos#10 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhos#10 and a (3R)-3,9-dihydroxynonanoic acid.
138	-0.123612 1.3990828 -0.8059125 -1.2325845 1.0137212 -2.4097784 -0.8969935 2.2629364 -1.0934739 1.0183859 0.08653059 -2.510242 -0.58285576 -0.9922205 -1.4529808 -0.96176845 0.41378427 0.37549794 -3.4687824 0.68118435 -1.4104826 -1.7795346 -1.1708668 -3.3783329 -0.12178616 1.690328 -0.07964648 1.7863482 -1.431299 -2.2830493 -0.26710844 -1.1575634 0.921309 2.56606 1.0942333 1.607043 -1.644589 3.5159926 0.109358415 2.6521347 -1.1646018 -0.9124768 -0.29283118 -0.21516854 -3.7887268 0.36041722 -0.88773847 1.6115111 -0.44790435 2.0935438 0.5562539 0.7708205 1.2654595 2.2342062 0.60451734 -0.9882206 1.2076423 -0.63430494 0.22826663 -2.1007462 -0.5312952 -1.9496872 2.2264106 2.7888248 -0.47772217 0.3679989 0.69833726 0.56042457 0.6014773 0.3529669 0.914008 1.3786228 -2.0647302 0.7344726 -0.9716487 -1.017197 -1.0266308 1.3865886 0.93129706 1.5053389 -2.011553 -1.6336153 -0.6227303 2.5169177 0.9986929 -0.7159561 0.066736996 1.7381637 3.0212483 -1.0915737 -0.46331215 1.8205223 0.24478361 0.9235631 -0.62908745 -0.28663093 0.12527448 -0.79227406 0.64642864 1.5343511 1.0512631 0.93362194 -1.512617 -0.8675661 -1.4043595 0.5460627 0.08768202 0.048967294 0.8124956 2.1272194 -1.4164886 0.6413594 -2.4089143 -0.6351058 0.38501886 -1.1106961 0.7016189 1.1425204 0.7017356 2.5123239 1.8578317 0.9641407 -2.7480052 -0.26641536 0.06675989 -2.7072198 2.2945938 2.6408827 -0.098998785 1.4592277 3.0583825 -1.2223665 -0.9986894 1.6132834 2.254111 -0.31395692 0.35902756 0.9074841 5.407285 0.75236243 -1.3646957 0.24971539 0.42153072 2.2980092 3.3094065 -4.394246 -2.70125 3.8489876 -3.282685 1.1529832 1.5224209 0.09721248 -2.0869749 0.7506489 -1.3272386 1.4600382 3.7819855 2.931904 4.1049848 -0.61428094 -3.7746615 0.2806231 -1.966661 -1.9822984 1.304767 -1.3046063 3.5076773 2.1710122 -1.4169321 1.3516722 1.0546086 1.5135556 0.932505 -0.09096703 -0.21054685 -0.64998347 4.4127884 2.0045846 -3.4693696 -3.4763925 1.3028033 -0.817114 -2.0228388 0.029016666 3.2354984 1.8891274 -0.83204794 -0.22877184 1.1201586 2.0830612 3.049174 3.1216722 -0.11531555 -0.8211551 -1.4745322 1.0414627 0.7681295 2.39038 1.5537583 -0.5377306 -2.8561332 -0.8502796 1.236386 1.9779797 -0.17238548 -1.5560863 0.36376238 0.67678124 0.3857413 0.7895237 -0.5327442 0.8377726 0.80658525 -2.3942099 1.5908957 -0.3321346 -2.6500828 -1.6226157 2.0815399 -0.39007246 -0.6322165 1.6347321 -1.6842059 2.5624764 -4.7379036 -0.29250738 -1.6675085 1.1552103 -1.9672784 1.263003 -0.12324674 0.66829026 -2.4456503 -0.9318313 0.017610047 1.4141979 3.351995 0.2620762 -0.95328367 0.018970527 -0.23159818 -0.07782021 0.109657735 0.78694594 1.355489 -1.2547454 0.77779037 -0.28905317 -1.1094915 0.98789823 2.8486118 -0.16984706 -1.3089923 0.75604874 0.13897935 -0.7944252 2.2809846 -3.0686455 -1.019202 -1.4004482 0.85770756 -2.5024786 -0.2310745 -0.8077939 1.3695307 -0.13805446 1.5334843 -1.3487414 1.8929238 -1.2004312 -2.026016 0.776289 2.0891502 1.0418941 1.1231096 2.455645 -1.3605092 -1.5692307 -0.2558943 -0.64791185 -1.687855 -0.9283215 0.4533454 -1.5165104 2.5603108 -0.9207314 0.5422278 0.27270716 1.8543199 0.36273414 3.5752552 -0.69180393 2.349017 -0.5215613 0.41314524 -3.1082683 1.1231295 0.014295138 1.8039207 2.2367575	5-aminopentanoic acid is a delta-amino acid comprising pentanoic acid with an amino substituent at C-5; a methylene homologue of gamma-aminobutyric acid (GABA) that is a weak GABA agonist. It has a role as a human metabolite. It is a delta-amino acid and an omega-amino fatty acid. It derives from a valeric acid. It is a conjugate acid of a 5-aminopentanoate. It is a tautomer of a 5-aminopentanoic acid zwitterion.
23327	-0.5685035 1.8931581 -1.6388478 -2.260773 -0.8506908 -3.689179 0.37841538 2.3290865 -1.2306273 0.46866247 0.6083164 -4.3258085 -0.12024742 -0.82222414 -1.397145 -1.8927754 -0.028304037 -0.4725229 -4.4256043 2.3873658 -2.410093 -3.1822312 -1.3805377 -3.3269734 -0.86688215 1.3242027 0.6234557 1.0331582 -1.9248602 -3.465902 -0.7417234 -1.0355053 1.7744446 3.4922643 1.4312973 2.5634696 -0.98613244 2.8992968 0.7247498 3.8875325 -1.8482598 0.6813444 -0.44976813 -0.7409948 -4.3398976 1.0560243 -0.6637883 1.2518765 -1.6457312 2.2228458 1.6830056 0.91332257 0.15562707 2.4094307 1.6078515 0.35790992 0.41534933 -0.13264203 0.26552773 -1.5685074 -0.33698165 -3.0666971 2.7506773 3.721232 -2.699777 1.8904376 1.8210511 1.1304214 0.38984632 0.8149985 1.7496159 2.5065274 -2.67008 -0.032878816 -1.6372216 -1.1456063 -1.5671064 0.8884705 0.26597607 2.4346807 -2.6664088 -2.3688774 -0.4432005 2.225706 1.6708848 -1.9502622 -0.76370126 2.383717 2.0284867 -0.22369653 -0.73400337 0.60960287 0.08126773 2.0784488 -0.26378146 0.8635232 0.4332295 -1.2279439 -1.4753106 0.11087614 1.4586743 0.55173606 -2.0616124 -2.132694 -1.3710395 -0.30679268 -1.3732641 0.3994366 -0.5403641 1.0410056 -0.98744595 -0.8004379 -2.7009044 -0.35486376 -0.31060398 -0.8842307 1.6442001 1.9926648 1.0798486 2.873344 0.5711256 0.5949205 -2.8916948 -0.84471166 0.060731962 -1.5108722 3.1230335 3.504811 -1.3547896 -0.35914284 3.351518 0.4509323 -2.0378428 1.2867665 3.1217527 -0.14791074 -0.6436672 0.6728569 6.5856 -0.27964526 -0.8104104 0.32570404 0.5183828 2.7356405 4.5118356 -4.9132447 -2.4579678 2.6042826 -1.889076 1.3551894 1.1239674 -0.9513857 -3.6133113 1.0200667 0.15255857 1.3756274 4.178986 2.7028284 3.1156611 -0.64603984 -4.123837 0.48565114 -0.8257661 -2.118661 0.29717654 -3.124658 5.231639 2.034805 -1.7207416 0.45875117 0.067387976 1.7272714 1.5824319 0.32128942 -0.43717492 -0.5453209 6.015871 2.8015695 -3.1477818 -3.98529 2.3488965 -2.0126226 -3.751737 0.76974463 3.3995273 2.3928678 -1.9144561 -0.45909756 1.7329316 1.8754227 3.5665812 3.2275038 1.3536664 -2.1794555 -1.4257712 1.0649359 1.6661128 1.7369947 1.0446715 -1.527421 -3.6711116 -0.2646098 0.7583773 1.9383498 -0.33022168 -1.1469171 1.8142307 0.3636931 2.1805863 1.7192237 0.7970592 1.1936463 -0.09985215 -1.152047 2.6715975 -0.1539048 -3.0275285 -0.98050237 3.4589396 -0.17176819 -1.3130257 2.114182 -2.764174 2.8487992 -5.1873517 0.28788346 -2.279536 2.0393448 -2.8554897 1.9726232 0.38786584 1.986546 -2.784302 -1.7913435 0.52258706 0.85576093 2.504703 -0.16376746 -1.2749006 -1.0575584 0.19912042 0.077838495 -0.6361763 0.4944108 0.5404279 -2.6717336 -0.43726587 -0.8100096 -2.1234455 0.116637975 3.4503136 0.90313536 -1.7259319 1.4319729 -0.9109228 0.23079142 3.4019692 -2.51001 0.040518075 -0.39508912 0.073241696 -3.2730937 -0.14938582 -0.25595134 0.6827436 0.5636431 2.669153 -0.32488295 2.056876 -2.0767448 -1.8455268 0.5856439 2.4840515 2.2768447 2.3472004 0.93132526 -1.2592269 -0.70747334 -1.2198621 -1.3489935 -3.195524 -0.16135523 1.2930485 -0.2961393 2.6781158 -1.4531397 0.45932212 0.25583398 2.4612036 -0.14600296 4.76486 -1.7439846 2.5647366 -1.5792749 -0.99044836 -3.5201766 0.7940337 0.0026969537 3.0443602 2.1621575	D-glutamic acid is an optically active form of glutamic acid having D-configuration. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-alpha-amino acid and a glutamic acid. It is a conjugate acid of a D-glutamate(1-). It is an enantiomer of a L-glutamic acid.
10473569	-5.0582995 5.1244426 -0.29340366 -2.359835 -0.039099883 -9.32078 -7.5934367 -0.5624018 -1.4124336 4.7157903 8.27936 -9.764766 0.5143062 14.618989 8.893689 1.0552851 5.698002 0.16130924 -14.19102 8.270948 -3.0735073 -6.0214634 -0.3392394 -7.8293366 -0.90345895 1.9647737 -1.3994358 11.562353 -1.6542222 -2.458527 2.2226405 -2.8030934 4.150888 5.7522936 2.2085576 4.400377 -0.49486876 4.246635 0.03316647 -1.748649 -3.3659678 2.033567 0.100895435 -6.815028 3.5198095 -6.697121 7.1627846 -4.85824 2.473931 9.00887 6.8673716 -3.1177802 5.3877974 2.5504727 0.78135115 1.9866023 -6.062567 -2.6557302 -4.0004635 -2.8438957 -4.0154576 -4.2092013 -4.55694 4.814463 1.1475546 -4.710611 1.4001228 2.553957 -1.3614395 2.4773467 2.3203154 1.3160883 -1.2442492 2.311803 -1.6277869 -4.8993835 -8.583252 12.313013 7.578372 5.9687347 1.3629234 -4.5351534 0.10942501 -0.79027325 2.3596153 -2.1052315 0.88186693 -4.3130255 13.241203 -4.3283634 -2.2628932 -4.882641 1.7892603 -0.9725534 2.3463564 2.1724174 2.7308218 2.507145 -3.5314412 -1.565119 1.8321804 -8.561079 -9.785559 -2.5966501 5.637221 3.0028431 0.048865918 -5.787326 3.2119083 1.4813653 -4.9269037 -1.6059053 -3.822719 -3.7441933 9.461392 -5.291831 0.72244227 -0.7092732 2.0062368 5.6717343 5.8124976 1.342629 -5.971106 -0.8435502 8.534205 -10.773373 7.4069457 5.9468985 -6.1257434 4.1677165 3.1566262 1.9643157 -9.185176 0.69069034 11.9058275 7.8991947 -0.05802238 -2.3468204 7.0284123 9.057632 -6.992681 -0.010516435 -1.7242634 3.5210145 11.530793 -9.79767 -3.0038648 1.864242 -8.21101 4.6010914 9.003898 -3.4008431 -16.056913 3.2113416 -3.3260496 4.8310137 9.961185 2.2064407 3.4589238 -8.687514 -6.340922 1.3660674 -2.300529 -3.3169208 8.453261 -2.7994065 12.841682 5.436091 -5.107603 -3.4835613 1.1494437 2.1130977 7.008052 -2.4660907 2.1164684 -3.0033548 4.5104666 4.9705725 -5.3568597 2.607065 3.0197608 -0.70883465 -10.394331 -4.5992866 4.391431 -4.4823213 -5.662826 2.6309097 0.32597384 2.2682564 3.6109395 -0.81332844 1.8089986 1.1737924 -5.955835 1.096407 4.373896 -3.9452157 0.35186973 -0.097943164 3.8963418 -7.882807 3.9666936 5.376012 0.8368466 -0.7053983 -2.48634 -1.7131662 4.9531174 4.6055384 -1.8209655 6.9465613 0.7993007 -4.2154784 3.1797366 0.830421 -2.5292566 5.1650767 1.0614948 -4.7886167 4.660059 -8.823151 -4.730499 1.7434857 -7.2090635 -4.277298 6.0626 -0.9791476 1.1481608 -5.440581 5.141533 9.638229 2.0232806 -4.18013 -2.864511 0.723013 -1.7233781 0.7165357 -2.2963147 -3.3184755 -1.4626371 -5.194172 -4.248748 0.18023889 2.2105887 -2.2722151 2.7504091 -0.8081637 -2.0032482 1.341316 1.7607346 6.972704 2.4640167 1.410545 -1.8535035 -1.4380393 2.5996366 -7.8810544 -0.6752947 -3.82166 -3.6510158 -7.056897 -4.476347 3.5468416 -7.134282 -0.9000187 -0.08220528 1.5261658 0.5028623 4.1581564 1.9019063 -2.9412968 -0.23084672 9.383751 10.594736 -1.8393843 4.314881 5.047505 4.292039 -0.6486274 -10.669321 -6.197561 -6.282905 5.458329 8.232307 -6.7155952 2.999974 -0.21131137 7.957306 1.1562997 -0.64871144 1.530634 9.680743 -0.8469612 3.8814683 -5.8493323 3.4723706 -3.3476186 3.3623602 7.2717357	Negundin B is a lignan that consists of 7,8-dihydronaphthalen-2-ol substituted by a 4-hydroxy-3-methoxyphenyl group at position 8, hydroxymethyl groups at positions 6 and 7 and a methoxy group at position 3 (the 7R,8S stereoisomer). Isolated from Vitex negundo, it exhibits inhibitory activity against lipoxygenase. It has a role as a lipoxygenase inhibitor and a plant metabolite. It is a lignan, a polyphenol, a primary alcohol and a member of guaiacols.
126843445	-0.6826865 17.43228 -1.3599136 -32.516964 -2.854375 -35.615887 -7.8661714 10.905162 -18.898281 4.8312755 17.282219 -31.315823 1.2888159 -11.750193 -7.5425897 -15.47028 -1.4303783 -5.5470166 -29.13998 14.423415 -30.501328 -17.339205 -10.56995 -26.542828 -14.204218 6.984379 17.434801 19.118505 -15.875657 -22.944717 4.9718304 -12.885845 -1.0027056 26.584562 13.801072 14.598741 -8.292846 11.725169 -0.08352198 32.752335 -9.991252 -1.132972 -9.01447 -4.540991 -35.552956 -6.7203097 2.8784146 8.705547 -10.810512 25.876842 21.997929 11.128642 1.1002426 16.796782 17.678106 -1.3543088 17.91023 5.8841558 -5.9310355 -10.919471 -0.66723335 -16.065441 25.543411 14.705535 -20.726526 16.212584 22.095861 15.00019 -1.8723154 3.5916376 2.1145735 25.082462 -31.289623 -2.3639832 -14.414087 -4.0498495 -19.89724 -0.24222642 9.903155 31.722187 -30.772755 -17.712019 -17.365421 26.538208 21.55571 -16.543566 3.1694531 15.696936 29.486168 -1.0653943 -5.4884653 -1.3124144 -10.20094 18.310795 -6.419629 9.086789 0.7667308 -2.5154681 -18.490269 12.401361 11.228028 3.420862 -18.77003 -15.642526 8.27382 -14.777649 -13.291161 -1.4576112 -5.4572945 25.91826 -24.987514 -18.857273 -23.371006 9.108931 12.83034 -12.737631 9.584517 19.248196 9.434788 23.537268 10.847751 -2.759387 -19.262146 -2.0843928 19.47753 -31.124397 41.337093 41.176033 -0.8013816 11.695771 41.920765 2.1179883 -27.240211 28.140232 23.672304 -11.260492 -10.34586 -3.2376785 44.02243 0.77056813 -6.94597 -17.096891 6.8287153 23.923155 32.51724 -38.61861 -7.4892817 21.130821 -28.0877 -3.4920106 8.642544 -2.4416742 -18.359232 11.822593 -3.1957362 -5.4161325 24.28683 13.992571 26.68486 -18.039865 -33.06857 -0.79288703 -14.905338 -25.768978 10.560653 -24.241745 43.958466 14.414114 -16.359236 -2.131596 -15.273911 22.861496 9.6954 4.848443 -2.659933 -18.02835 38.460503 37.875877 -42.033672 -47.160866 22.868282 -5.416282 -18.596247 13.98646 23.679806 10.215665 -9.89245 6.2343535 16.162876 25.952993 33.303875 25.593937 9.528502 -19.6101 -13.401588 2.4763489 16.247698 12.468944 7.71241 -4.8019567 -13.995211 -18.6215 8.263731 21.394772 -3.3595686 -8.148331 20.710268 15.996076 18.093122 17.852716 7.9565687 1.4284916 4.208286 -5.2175035 10.719304 18.06794 -25.63477 -1.8961687 11.555586 3.2225842 6.158184 2.7415493 -17.951725 7.096209 -35.449867 3.7257223 -7.559624 3.8012075 -28.657728 20.401646 -1.3564919 8.867453 -29.786196 -11.1487665 13.196395 14.166501 17.32481 -0.7103524 -2.2131717 2.5929613 12.465787 4.3119264 -2.7723598 -4.307975 8.408139 -14.044405 0.025802895 -1.9847817 -15.987314 12.198714 29.797237 10.92314 -3.4714377 18.796965 -12.695565 6.7263503 27.618645 -13.563216 9.613859 -4.8512797 5.273859 -21.44909 -10.193232 3.3613594 3.7088761 4.456979 9.124677 18.590292 26.573912 -11.40332 -8.764536 -1.4251757 6.133113 16.15407 27.930292 -8.843679 -2.4334447 5.32653 -9.316877 -4.1723757 -21.532135 -2.3703728 -4.4874697 13.034717 26.6322 -2.891613 1.1684309 5.1830287 13.274114 -9.475417 36.10937 -6.667507 21.913633 -16.682474 -8.4074745 -29.514832 4.168326 -0.3747394 14.567846 13.406303	Pro-Arg-Tyr-Val-Lys-Gln-Asn-Thr-Leu-Lys-Leu-Ala-Thr is an oligopeptide composed of L-proline, L-arginine, L-tyrosine, L-valine, L-lysine, L-glutamine, L-asparagine, L-threonine, L-leucine, L-lysine, L-leucine, L-alanine and L-threonine joined in sequence by peptide linkages.
9547202	4.702582 8.563554 4.4996586 -15.996452 3.9601338 -9.899979 -5.982313 11.191164 -12.413974 6.550117 12.041254 -16.107372 2.0219088 -6.7752295 -3.1907716 -7.7877827 -3.4286885 11.137989 -18.815866 -1.3640195 -11.390121 -7.730062 0.25356257 -26.091257 -4.823509 16.305048 2.3626034 15.581105 -11.46945 -10.211134 3.5810027 -10.640035 -2.0397365 11.395896 13.9448 12.219147 -10.676439 27.286789 -5.216765 14.516983 -4.1505017 -19.766035 -1.1653899 -3.3722043 -19.287615 -0.54649633 -5.886508 7.413243 -2.0021503 13.956513 13.72572 8.390692 12.029374 10.679236 9.358659 -14.684292 3.8367612 -1.031585 1.8479586 -7.104812 -3.7354023 -21.719744 3.5238981 24.497356 12.594894 1.0242001 -1.1623247 -2.6307964 5.308508 -5.0826745 -0.9684464 -4.253367 -8.562997 11.412143 -4.7304444 1.5088315 -1.9439573 11.142869 2.209378 2.6259677 -14.773432 -3.4126856 1.7229036 14.942276 4.705033 -1.1557487 6.6574435 5.589572 24.449226 -11.434106 5.9041286 12.705465 10.770994 -2.8934758 2.3797255 -1.4285504 1.7193866 0.8258031 9.533019 16.05402 11.125624 9.745817 -9.969781 -1.458271 -16.078403 10.143367 2.5476022 5.621019 7.7615805 17.60577 -10.49248 11.054294 -15.903683 -4.2146506 3.2240136 -3.0303862 -5.0127 9.001991 12.233759 19.88534 23.343845 8.490808 -13.737705 -0.29739404 8.932152 -29.005302 13.9117155 21.811047 1.9525421 12.068251 22.740541 -13.419141 -7.3592043 8.485209 13.569101 -6.7265096 9.047073 4.781179 26.624851 -2.245064 -13.284412 2.7445414 3.0582492 10.611253 22.101954 -30.122324 -10.690406 21.844774 -16.909237 2.2010195 6.4602494 -0.97596407 -13.060613 6.773163 -11.380398 6.744477 10.7869835 20.709894 29.11841 -1.5092788 -19.05972 4.710218 -11.299796 -15.149136 16.024958 3.6834378 11.661145 17.867088 -8.528176 14.760697 7.0331664 18.555801 -3.3964243 0.8909591 -5.906871 -1.249184 27.946112 11.338621 -25.963646 -27.348406 1.8539215 3.1900277 -10.090294 3.7597115 14.925434 9.725732 -3.6654146 0.18246609 11.41996 18.815908 5.279257 24.96696 -6.719348 -1.9147745 -0.66763043 3.5814433 1.7869183 13.840063 11.469439 2.88411 -11.804494 -2.0983136 6.8947077 6.504827 4.159647 -16.239618 1.1065323 -0.010229498 0.7232863 0.30589184 -7.8297505 -1.6284409 11.31486 -18.514105 0.25289863 -1.1349535 -14.111191 -3.8182762 16.64823 -8.056791 -6.7810693 12.358421 -9.463004 9.478643 -35.496662 4.878337 -10.86468 0.3715302 -13.717652 16.546446 -0.7497174 2.9989984 -11.324137 -8.645115 2.0138714 -0.3199236 21.184025 1.4718086 -9.678938 2.009612 -2.1060057 -7.721125 7.497739 -5.790007 8.102564 8.652468 4.1503625 -6.293561 -8.703388 16.599936 12.304126 -1.5594165 -2.0056908 5.3766575 3.5117993 -8.135443 12.755476 -14.071677 -14.51333 -8.731691 3.5595176 -11.622784 -1.7752324 -8.631883 11.24563 -0.35315394 2.9197068 -12.646928 16.32784 -6.9220304 -10.664593 -8.348884 1.1377317 4.422335 1.3966793 22.977003 -8.476003 -7.426536 15.157375 -8.561376 -10.847725 -0.8748126 -5.572698 -3.4298549 18.673262 8.873976 2.3309681 -0.54290044 13.7889595 12.268858 16.632328 4.786235 12.260041 -0.99281216 6.7325444 -14.360726 10.715747 -0.56121635 8.819176 9.505556	N-pentacosanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as pentacosanoyl. It has a role as a Papio hamadryas metabolite and a rat metabolite. It is a N-acylsphingosine and a Cer(d43:1). It derives from a pentacosanoic acid.
9543225	4.711929 20.60066 3.2842057 -8.108637 4.30985 -25.98149 -2.0734282 15.478989 5.0601735 15.593385 13.974665 -14.994908 -0.7390153 9.41727 5.8079185 -8.79766 9.593895 -2.9649796 -34.32461 14.657135 -20.30877 -20.387978 -21.280506 -17.556253 -17.491865 5.6073117 6.1895547 21.174435 -6.9107885 -14.697635 -0.8522443 -0.8279863 3.0297022 15.718069 19.686031 8.14353 3.487507 19.51681 0.9055387 4.4001527 -11.441567 2.3719387 -4.556678 -8.517291 -20.227365 -0.754547 7.0784993 0.6236101 -2.4599962 12.308466 21.466125 -0.9969966 12.80037 12.410565 20.458942 -4.000031 2.8742998 -0.20776936 -7.6247864 -13.746061 4.76948 -13.244063 12.696578 18.282892 -7.9377646 1.4721917 7.9246387 1.0568794 7.3090253 5.4146986 2.2492547 11.089457 -23.818104 9.055629 -1.7480648 2.1631732 -21.089695 9.669377 6.4283876 7.397504 -11.896408 -9.677625 -1.767961 10.055382 4.5158978 -4.6673613 13.177576 6.4863396 17.660933 -8.859878 -5.545704 -0.8761792 7.5781145 6.421745 -7.1345787 0.018005565 15.323722 -3.4864748 4.9622498 1.6931036 11.994793 7.8357506 -13.908491 -4.637571 -2.0252907 -3.242628 -1.4574895 0.0093199015 7.9103265 22.65016 -18.085659 -6.005735 -14.698983 -1.1055577 12.722213 -4.1612186 -2.174467 3.0525002 13.65261 15.003367 16.300518 -0.45243835 -24.32899 -0.82863426 10.310695 -22.307655 30.177479 17.047 -5.1068277 20.529213 14.898255 1.8698497 -21.588518 21.268778 28.28805 -0.21996288 5.4857373 1.0443059 32.35353 16.638943 -3.6215494 -6.67442 3.40922 19.934505 29.147243 -27.745993 -5.8091364 25.50423 -26.229893 5.2629147 14.4085455 -0.1583065 -27.57667 6.422081 -5.089225 4.948468 21.618956 23.310158 25.632275 -13.145587 -17.026173 2.4748666 -21.292582 -13.330673 6.4605875 -12.3469095 31.383364 13.286304 -16.987846 -1.4856424 5.681138 13.653232 12.921351 -5.1265593 0.691766 -7.7096047 27.982914 12.428787 -3.2069645 -6.397589 4.0228 -3.5754364 -8.402268 -1.48838 17.478298 2.097506 -5.967371 -3.2205536 4.2268944 -0.6321 17.96053 14.556001 4.682922 -6.6984076 -5.7059336 7.202427 5.235125 -2.706715 -2.0765374 -1.5252478 -9.87883 -11.496544 13.616835 17.476557 1.8746889 2.0968099 3.559081 -3.5963964 13.800901 14.327922 5.3296733 5.457561 -0.47192708 2.3739035 2.0237305 12.589488 -6.686427 7.9039636 15.175387 -0.5194619 -3.5536351 -4.588285 -9.548 10.053852 -19.628185 -8.231818 -6.738603 4.879564 -0.3292881 0.14052351 0.31866324 12.7320595 -8.069828 -7.848963 1.3411404 2.9868066 17.971422 -4.710639 -4.682975 -7.0280704 6.8413014 2.4977007 -0.97380656 -7.308923 12.188864 -3.1546204 -0.21747075 -9.265478 -5.2738843 -1.6961111 15.20197 9.5521555 4.894536 1.6678827 -3.059055 8.048929 6.154255 -21.295744 -4.2390575 -2.1825085 -3.547219 -12.032635 -4.0029097 -3.9830954 5.5197077 -1.4353449 9.720199 3.8414476 9.80212 -8.222969 -2.6010888 6.0750117 13.735077 -0.4807001 23.215235 4.413983 -4.7723484 -12.785779 -0.39235038 1.3469381 -3.2639062 -4.2702746 -8.51471 1.0674275 12.55118 -11.751144 -0.556963 -6.930746 11.010696 -5.677932 17.14491 -4.0427732 16.189808 -6.7178235 1.0527725 -20.81482 -1.4936672 8.873766 8.064809 9.011688	(3R)-3-isopropenyl-6-oxoheptanoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-isopropenyl-6-oxoheptanoic acid. It has a role as a mouse metabolite. It is an oxo-fatty acyl-CoA, a branched-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a heptanoyl-CoA and a (3R)-3-isopropenyl-6-oxoheptanoic acid.
53262355	-5.3344893 14.546727 8.039492 -0.8853612 1.2560074 -39.92086 4.5794177 -1.6012657 24.516842 8.400623 -1.739331 -10.167885 -20.384407 15.413698 10.852688 -5.207538 11.26093 -17.280895 -48.714195 22.699526 -11.707264 -29.758696 -21.915592 -9.351327 -18.498583 4.9328837 4.082788 12.102087 3.637408 -11.351168 4.893601 -3.2662838 5.8465056 17.439133 35.009228 -0.90714437 -10.508713 20.149874 4.059155 -0.21124879 -22.768108 7.3585105 -4.4571133 2.021927 -5.5522504 0.03520176 -2.2272198 14.04831 -1.5835892 42.277855 13.805701 -6.368788 20.20112 1.691073 30.585878 1.0281909 -8.521886 19.482866 -7.8433394 -3.821638 8.242627 -14.739691 1.3593353 11.208979 -11.848759 -0.8730651 8.213923 9.032503 -2.0975308 -16.008163 1.099823 9.145694 -19.705399 9.290122 0.73651886 -13.669915 -33.70253 22.98588 -1.9150183 4.9057083 -18.183012 -13.954119 -10.389178 5.699127 10.6988325 -3.9951794 18.333378 4.746471 15.172166 -7.182173 -2.3993838 -1.0501057 -1.3467835 5.653942 -3.2872355 -10.343693 16.459192 6.693393 1.0043099 -7.660017 19.248892 -2.2032297 -27.156761 -0.5944371 19.459665 9.145457 -1.8105254 3.3622425 3.1841815 8.849041 -14.692596 13.132305 9.111618 -4.524048 29.288282 -19.472 -8.621102 10.078965 20.785458 15.804026 19.018911 7.0179453 -23.112888 -7.350248 12.418971 -39.378323 31.982605 15.367269 -25.627356 15.618831 -0.6836538 7.6860785 -24.050688 32.588345 42.720634 9.576386 10.81726 -7.156973 29.576042 27.515524 -17.271254 -0.086577326 7.866579 7.914545 43.47015 -13.425339 -16.015038 31.786879 -25.720564 4.6449203 18.195255 8.517503 -18.85377 7.6544523 -0.6337261 11.755805 36.86339 19.503864 38.703785 -9.066722 -35.948757 2.7241127 -16.682158 -0.6446829 11.546509 -4.813023 56.343834 14.989063 -21.306536 -0.7708083 16.138168 22.81836 15.74293 -4.692615 -6.6088676 1.7284926 24.163881 24.179302 -5.7664614 -3.234307 -22.357153 4.674974 -19.72887 -0.050568856 1.7242066 -8.362627 6.603662 -16.5009 6.900008 -2.3069575 12.662404 10.800838 4.732924 14.0117 2.0189073 14.624039 3.2475889 1.7387332 4.18029 4.648937 2.9441867 -2.4727397 11.188233 27.018116 11.0307665 -1.7059597 -5.689633 1.5854905 -0.8093615 16.373669 4.248923 -5.210002 -15.945288 -8.286148 -11.015184 16.438677 -3.5033937 1.0981832 9.118418 -12.938911 -5.006375 -3.2913418 -0.15260983 19.009678 -7.8788753 -20.037916 -19.433666 5.6265564 10.114735 8.927106 0.69089544 5.186992 6.356199 3.8432271 -5.5357633 2.2923172 22.154694 -1.7025106 -27.737179 -12.434487 -7.472112 -3.3159006 -1.780654 -4.083485 17.204895 5.5906544 3.332724 -14.256273 -4.9001575 -5.073197 6.834285 6.518761 -13.70684 12.010669 14.021449 17.213694 -0.10337667 -29.516893 -13.221559 8.518754 -15.510543 -12.188066 5.1893487 -2.1000261 3.9491887 -8.15564 14.316544 10.46313 19.726835 -3.4298425 2.2835474 0.67310226 1.7724328 1.4183637 30.670378 28.174494 -2.8859713 -13.588754 14.273719 12.90476 1.3131695 -6.6680593 4.2055163 0.7844348 19.563894 -17.80197 -12.423868 -8.933018 24.672401 7.284226 8.295133 -11.562255 34.55385 -3.1202748 8.53969 -29.114931 -4.661058 -8.1367445 16.14422 7.2678704	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a linear amino pentasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl, beta-galactosyl and glucose units connected via sequential (1->2)-, (1->4)-, (1->3)- and (1->4)-linkages. It is an amino pentasaccharide and a glucosamine oligosaccharide.
522325	-2.0861163 3.149752 -4.204587 -1.7441362 -1.1055715 -4.3877378 -4.29796 5.1257634 -2.8483686 3.7449937 6.7674146 -6.703793 -0.15380561 8.460244 3.947321 -6.265606 1.4378253 0.2836051 -9.099357 4.8785896 -6.055235 -1.057893 -2.66588 -3.4087775 -0.4270449 -1.8679531 -0.18515325 4.7440276 -3.2465274 -7.379368 -1.97037 -1.6775492 -0.42996237 5.696796 1.416075 4.4497757 2.0577056 2.7586093 -1.867282 -0.42979452 -1.3926226 1.1229144 3.59886 -1.3445154 -4.540032 1.2569972 7.7665563 -4.619645 -0.9266029 1.2239181 6.377214 -0.53265727 4.1152825 3.6884174 -3.3406668 -0.17058425 -2.3149686 -4.650289 -5.8134646 -2.164513 1.5017147 0.44793457 0.11019291 1.8215379 -4.300846 2.7216475 -0.55999595 1.42237 -1.5197997 1.5049174 1.0827957 -0.71684885 -3.0095634 -0.47109264 -2.9585922 -2.7114017 -2.617072 5.3252444 7.5944576 7.929362 2.0599146 -3.4177094 0.28353366 3.5835369 -2.096942 -1.2334888 1.4961525 0.65822697 6.9264994 -2.275085 -1.960386 -2.7979627 -1.3245039 0.6727896 -1.4792789 4.830135 2.525279 -0.69980645 -3.0582762 1.95235 -4.6788435 -3.603911 -5.1006465 1.5217688 0.92661613 0.26953626 1.2561998 -3.966984 -0.25925758 1.6875411 -5.736948 -1.6908045 -3.7593367 -5.406051 4.951144 -0.7700462 2.826483 2.0398593 -1.4309134 7.271562 3.3761008 -1.8413216 -5.003441 -1.4650857 4.9521503 -5.492972 6.718036 2.7611067 2.5637684 3.3881516 6.974988 -1.1488899 -6.999079 3.0958023 4.873674 0.45196652 3.3983188 -3.865972 1.8144139 4.8709564 -3.716888 0.37958872 -0.42689958 1.1879743 10.09631 -2.2402346 -3.2806985 5.119593 -2.7819247 -0.64081 7.870443 -6.8759804 -9.157753 -0.1207989 -1.7331781 -3.1348414 2.3862457 -0.46507862 1.2098252 -4.247717 -0.64835036 -0.20704773 -9.542451 -0.105596595 2.8743007 -5.380635 9.638244 4.6089244 -4.335718 -1.7685688 2.438158 -0.8221918 7.198955 0.9424995 2.6052208 -2.8252137 5.368544 4.1184096 -4.467303 -0.20575532 5.9156184 2.9191916 -3.5925252 -0.47889787 2.0989583 -0.24413128 -5.2938247 6.578169 -1.4890475 0.23047431 7.719827 1.6734242 0.7936818 -0.74450064 -2.8475342 -2.8505716 2.23428 -0.76489383 -0.8927771 1.0793508 1.4719034 -9.636998 2.5715156 3.352093 0.7803633 3.0710084 2.4700863 -2.6700666 5.3689046 4.5097723 -0.74311376 6.0685005 2.1942759 5.024113 4.491187 0.4414881 -0.5385763 2.9681923 -4.0290976 -1.9179947 0.19102672 -9.102813 -5.61951 -1.8793918 -5.741419 -2.3512185 5.378254 -2.5812707 0.92156 -2.630925 1.9658526 8.267124 1.0326798 0.5151047 -0.22494489 -0.653222 -1.7576044 0.15021124 0.3649197 -1.0989623 0.59812725 -6.1530633 -5.150199 -0.1404993 -1.7959427 -0.399473 5.487313 0.25453007 -6.046543 1.2347734 3.1152904 5.8728666 6.2575116 0.07417156 -5.6801586 -0.6894368 2.3150816 -3.4383748 0.8363153 -5.171725 1.9758325 -2.0206387 -3.6304026 3.0438974 -4.3196397 -0.8954583 -0.9963873 2.1976032 1.4143456 6.6157503 2.8755095 -3.0858335 1.9239073 8.802005 9.565704 -4.71435 3.339205 3.216791 0.5248228 -3.7508373 -7.509817 -4.6423097 -6.0360694 6.348161 7.0000796 -3.401523 4.471664 -0.24640122 4.399126 1.7831602 5.1958895 -1.1535985 8.24871 -4.6749206 0.57379425 -5.7805586 -0.22949356 4.246359 3.8621554 2.196966	Metamizole sodium is an organic sodium salt of antipyrine substituted at C-4 by a methyl(sulfonatomethyl)amino group, commonly used as a powerful analgesic and antipyretic. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a peripheral nervous system drug, an antipyretic, a prodrug and a cyclooxygenase 3 inhibitor. It contains a metamizole(1-).
24873684	2.658428 4.508594 -1.0101334 -6.610365 -3.3891425 -7.0662575 -2.2022567 3.8123674 0.9734479 7.0094285 6.5933003 -5.744343 -1.2728436 2.3388257 1.9306145 -5.0292964 8.982875 -1.2811081 -11.814444 3.9460983 -5.2475967 -14.697395 -7.6055093 -2.7730172 -4.909643 4.0498962 4.4560122 9.193071 -2.7019627 -9.940766 -0.11757947 -4.818113 -0.09719806 8.875318 7.7138896 3.4063652 -1.5748372 8.883097 -1.5599855 3.376131 -3.784781 2.9166431 6.962048 -5.3940444 -7.580034 -1.9561982 -0.60472417 2.042214 -4.318556 7.6161184 7.282563 -2.963863 6.317162 4.6017933 4.9946384 5.1891713 0.38933998 5.1514926 -1.3976485 -2.2161472 9.31238 -5.680481 1.1494668 10.210922 -6.1380553 -1.6141692 6.7216067 5.584589 2.051853 -1.8298318 -3.5204759 2.806035 -10.333407 1.4247432 1.8945843 -2.2958663 -3.3544421 4.7111926 3.775423 7.1495576 -6.9529834 -5.004433 -2.1093554 9.17282 4.4053416 -6.283976 1.8341703 -0.596789 9.14681 -2.199137 3.0728283 2.0839777 -1.3304458 3.5516453 -1.9060051 4.2746863 2.5132453 0.14537969 -6.6199355 -2.8797145 1.5234655 -4.46707 -7.572284 -3.1870227 4.8642335 3.1912918 -3.8164833 -7.183251 -2.7524333 9.984406 -9.0620575 0.9354911 -1.9983393 0.23597042 7.6487026 -3.6661146 0.7504264 1.1591501 4.2369905 9.772324 3.9044566 0.6985691 -5.2353306 -2.0756102 8.762337 -12.1806345 11.294403 7.157894 -3.7997696 9.790007 6.3011055 1.8894725 -9.450277 7.300627 11.405665 0.5453357 1.3730785 1.9812586 13.88211 6.6487126 -1.8658122 -3.1680243 0.864353 7.028182 6.8588147 -10.243707 -6.639889 6.521068 -6.93667 -1.3120039 -0.31611443 -1.6492401 -8.551421 2.9003613 0.5645375 -1.4670243 8.889104 6.3829856 9.3918 -5.162404 -10.755832 0.17631815 -5.4344225 -5.8407955 -1.444101 -3.3246455 12.754157 6.4612255 -13.01546 -2.3175607 0.9153932 7.317364 2.3030376 0.5897124 -1.7509073 -4.1254406 8.376777 10.302525 -7.153557 -4.4001393 1.7048109 0.8758911 -9.0068035 2.697503 6.1023893 3.6726882 -8.16818 4.2011023 3.8857863 4.140122 9.26345 6.614479 1.2675039 -4.5682464 1.858089 1.0659181 8.594876 3.2170026 3.3652086 1.1644628 -3.6313918 -2.2249439 3.0747757 9.804742 -0.4594472 -0.5429895 7.3528976 -0.12149301 4.36608 5.602765 0.15789793 1.7941799 -1.8144315 -8.498181 4.8728223 1.3202952 -5.187229 -2.1043768 3.1702545 1.3976312 3.5776532 -0.8051865 -6.442152 3.4451978 -7.637987 -2.5647264 -1.7066315 4.760876 -0.5911381 5.3783917 1.3019409 3.1381736 -2.7308297 -5.203774 1.703919 3.0752041 6.2923217 0.07782735 -3.8828993 -7.4160633 1.5143845 1.9765112 -5.5469165 0.5768019 -2.0330915 -5.7121797 0.1952141 0.5301912 -6.2031627 -2.9044778 7.9638805 2.902533 -2.360105 2.3225608 -1.6933557 3.6521673 8.566826 -3.0685005 1.0743867 -2.978563 -3.6899295 -5.3995543 -3.5333266 1.6409233 -1.7164435 -3.3588865 2.9948258 -0.12624344 6.6084414 -5.124634 -0.09311564 0.260276 1.1501142 8.704096 9.544017 0.1134467 -1.7218169 2.9343784 -2.604403 -2.5961785 -9.6624365 -0.76114863 0.12112851 4.050281 5.553448 -3.8618712 -7.3392215 2.0215662 9.372345 1.3011142 10.142067 -4.264647 13.764551 1.0205547 -3.4235897 -12.803576 5.8363376 -1.88393 5.251034 6.694876	Platensimide A is a polycyclic cage compound that is a carboxamide obtained by the formal condensation of the amino group of 4-(acetylamino)-2-aminobutanoic acid with the carboxy group of the oxatetracyclic cage component. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a member of acetamides, a monocarboxylic acid, a cyclic ether, a cyclic ketone and a polycyclic cage.
4212	-3.1202154 8.92364 -0.94549567 -7.870924 5.191492 -4.882228 -5.035238 5.6756015 -3.7367678 4.6688967 9.786239 -9.534769 1.6434172 7.548069 5.851424 -5.0454774 5.4138308 0.7593889 -14.925011 5.729998 -6.8749294 -10.59135 -4.1501307 -12.689219 0.556893 3.7284777 5.1987143 11.584922 -4.530444 -8.1028805 -1.543231 -3.6011376 1.7234924 7.4550796 3.0308857 8.870785 -0.9936169 10.521589 -0.90223944 1.7554386 -4.4095206 -3.939675 -0.16053963 -6.019025 -4.318424 -0.3582592 9.783455 -2.436285 -0.9495623 11.08081 7.1530104 3.5056605 4.957372 5.99644 -0.7003604 -2.4623165 0.2646909 -1.752237 -2.556254 -4.4226727 -1.208577 0.05423805 2.4752347 1.3972057 -1.5839269 -1.7031543 3.7303486 4.4776287 -5.4298134 4.352881 4.4715104 -1.0135368 -2.8934383 2.3778532 -2.1819358 -3.9856968 -5.3704543 10.505124 10.165327 9.455984 -4.4000335 -7.521738 -2.8610153 2.7346416 0.64733636 -1.2777138 -1.1392627 -2.9275484 13.40798 -5.363217 -2.4137845 -2.4786923 0.96526915 2.931685 1.643055 1.9587371 1.770061 -0.6291515 -5.289644 5.5724807 0.12328864 -2.9371858 -11.397725 -1.6251786 3.9816625 0.5896405 0.18442918 -0.596424 2.9991486 4.383301 -10.147306 -5.037614 -6.112018 -2.3412452 10.051926 -5.549086 0.4826978 0.12369559 -0.4045158 13.590959 8.43234 0.60151327 -10.459721 -2.0550802 8.547213 -9.423152 9.160186 4.8539166 -4.380571 8.792922 9.637391 -2.0612776 -9.664445 2.937837 11.89577 3.8274045 -3.683125 -4.344154 11.604934 11.512891 -5.428326 -3.5432656 -1.1159315 8.306911 10.443797 -10.375377 -6.7419963 7.1423035 -13.09586 3.5798192 12.591215 -3.5691168 -13.33773 6.888185 -5.4107456 0.18120575 11.848282 3.768122 3.006771 -8.866852 -6.5896306 -1.3041996 -7.841935 -6.1614466 13.968842 -5.983628 12.179024 7.136603 -5.9814806 -4.480627 -2.4820507 0.33683142 6.509454 -4.0397544 0.54403484 -2.662717 9.063271 3.8723707 -10.704873 -2.9113731 7.226717 -4.417984 -7.0646954 -1.0061663 4.7553163 1.7238733 -2.597146 4.2422867 1.390739 1.3662418 5.067324 4.9146743 -1.3995188 1.8933293 -9.305837 1.5165153 4.9216714 -0.2583878 1.7507386 -2.0509062 -1.7871759 -13.927976 5.065384 9.395459 -0.8135379 -0.58273053 -0.66550654 -1.4989824 6.102938 2.872161 -1.3347142 11.004331 2.31277 -3.258559 3.9477448 0.9953022 -4.9748945 4.5545044 1.1983634 -3.2594643 2.4597368 -3.6459582 -7.9380455 3.411108 -10.554947 -1.5546544 5.1248107 -1.4363999 4.369014 -4.865561 -0.72383904 8.084517 -0.5284043 -5.7872243 -2.6538808 0.79974616 2.0097208 0.5702126 3.2183328 -1.9263589 1.5318314 -5.655306 -4.508295 -2.52051 4.6360116 -2.8161678 6.156725 -3.1142929 -2.8249168 4.2413645 9.301632 6.1312428 6.635293 1.7254008 -5.976 -4.874738 7.8347745 -9.224269 -0.6594319 -8.051129 2.5852704 -11.882702 -7.622737 2.1859465 -2.052658 2.3666482 8.100213 4.1681137 7.1738544 1.4778969 2.2890222 0.7566812 4.657334 9.58686 14.573293 -0.94510293 3.4949298 0.8368629 5.1474533 -0.86550313 -12.396189 -8.778133 -5.829106 4.8267703 14.155074 -5.5502796 3.2082856 1.0564411 10.76546 -0.48450735 4.393979 0.85772574 8.31458 -0.5649811 4.5791097 -9.245308 6.5248013 0.87357855 4.3213015 7.7161846	Mitoxantrone is a dihydroxyanthraquinone that is 1,4-dihydroxy-9,10-anthraquinone which is substituted by 6-hydroxy-1,4-diazahexyl groups at positions 5 and 8. It has a role as an antineoplastic agent and an analgesic.
4766	-1.9055307 5.6582875 -3.2310576 -2.2673745 1.7678936 -8.238566 -6.995747 2.4509861 -6.001173 2.3457127 6.4741592 -4.9207973 3.614671 7.5977387 4.472047 -1.4214848 4.0725226 3.2658331 -10.070728 3.6457043 -4.178642 -3.719425 0.3155354 -6.155584 2.6511102 -2.1075077 -2.8261886 6.5474677 -4.0915465 -4.7484818 -3.1859386 -2.6134524 3.812069 3.5090392 -2.2166915 4.110023 2.830558 2.544896 -0.30043072 -1.0389336 -2.4286232 2.2077572 5.603274 -6.1710863 -1.6981523 -3.8254046 9.447535 -4.0422316 -2.95463 1.9594456 8.755906 1.7524359 4.19683 3.8972712 -5.3886285 2.362291 -7.6250296 -5.002091 -4.613204 0.31205082 -0.80134064 0.100435995 -1.7392712 3.209574 -0.95197314 1.8612757 -1.1262434 -0.2503552 -3.2931645 5.520949 0.109669805 2.2623858 -0.024584778 1.6252574 -1.1198022 -3.3919783 -4.412718 8.51435 9.309097 8.394621 5.801407 -4.0797086 2.0830956 1.0238624 -3.718496 -2.98873 3.2080543 -3.1887782 10.342342 -2.0800085 0.5203349 -9.523562 -3.2068353 1.5177593 -0.29173678 3.3983598 0.81715864 0.6948097 -9.648131 1.2810041 -3.0215302 -5.9901347 -7.6432233 -2.1988313 6.4378753 2.7940974 0.06479092 -6.3794713 2.081672 1.2908895 -4.529671 -4.9306393 -3.1040761 -3.6330056 8.400354 -3.2180932 4.5997066 -1.5527482 0.42209354 6.8289084 -0.38658768 -1.7855259 -8.605976 -3.1516464 11.942731 -7.7768903 3.9001346 5.933704 2.0818443 2.881602 4.1676226 0.12972516 -8.799308 0.25831312 8.981845 4.524758 -2.626306 -6.770513 -0.49022967 5.1931906 -1.957136 0.82142156 0.96021247 3.648696 12.162329 -5.3968973 -3.3551161 2.0223186 -6.907048 0.36237222 10.851253 -7.2735777 -13.1636715 3.0612502 -2.305913 -0.4861965 2.8469756 -0.8954096 -2.397565 -8.3286085 2.80187 -1.3167534 -5.4638324 -1.9210153 5.726573 -1.702057 13.838913 4.342014 -4.2747636 -7.6755967 -0.5302705 -0.57840884 8.6857 -2.361675 3.9197922 -4.44818 5.8014216 -2.22055 -7.409285 3.9178503 6.8999724 0.15015833 -8.688952 -3.4368894 4.410487 1.5939944 -9.8998375 4.1427383 -2.1101813 0.21462694 9.896422 -2.864101 -1.0840919 -3.0801785 -6.9828506 -3.103453 7.238983 -0.037024572 -1.5901824 -1.4522839 1.4685154 -13.846526 2.324234 3.43887 2.6296122 0.9245087 1.4840398 -3.4254792 8.612654 4.4191 -1.924887 9.984671 2.202554 0.8970404 6.659228 1.7402551 -3.4378192 4.225939 -1.0144515 -3.7285478 3.903726 -14.035989 -6.383026 -4.6290526 -8.398955 -2.054124 8.533964 -4.538652 3.0072327 -2.931074 4.5594277 12.621373 5.5625224 -1.1658274 -3.7994251 0.10535401 -6.0793037 2.4007115 1.078941 -3.647656 0.86079645 -7.024754 -5.8659296 1.5576003 -2.9559953 -4.816092 4.1294928 0.20732476 -6.2681894 2.8694553 1.2284899 8.774459 3.9730678 -0.97237355 -5.9619856 0.23306285 3.4657872 -4.695411 0.82347435 -7.7086673 -1.9753921 -2.1601822 -7.1228943 4.309119 -8.371502 -4.1517015 -1.8258843 1.2476798 2.3507054 5.822127 4.7174916 -3.5370166 -0.510221 12.782591 12.321158 -5.6708612 4.571241 9.875579 -0.7474922 -1.2368963 -10.897099 -12.182547 -7.944073 10.284361 4.784966 -4.240285 4.3673954 -0.42623454 7.3283052 1.1937454 3.420757 1.6960098 10.021315 -1.1670297 1.7769561 -4.7340364 4.4726267 -0.62340283 2.9384713 4.5389166	Phenol red is 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxyphenyl groups. A pH indicator changing colour from yellow below pH 6.8 to bright pink above pH 8.2, it is commonly used as an indicator in cell cultures and in home swimming pool test kits. It is also used in the (now infrequently performed) phenolsulfonphthalein (PSP) test for estimation of overall blood flow through the kidney. It has a role as a two-colour indicator, an acid-base indicator and a diagnostic agent. It is a 2,1-benzoxathiole, a member of phenols, a sultone and an arenesulfonate ester.
656417	-1.6978106 3.8458142 -0.3613433 -4.84174 -0.1704992 -6.761118 -1.3213387 2.8232079 -1.5061328 0.5856592 4.3118386 -4.6290336 0.04044833 2.009606 2.2767067 -0.5631633 2.370526 0.052251168 -7.8654647 3.8406918 -3.6726542 -4.7205987 -0.42600322 -5.3971725 0.5294399 -1.0003954 1.951143 3.9754584 -1.8275801 -3.685101 -0.203231 -2.7852092 1.7209178 3.6853747 1.3919958 4.300717 0.5145747 2.9715176 0.7513219 2.853268 -2.4188607 0.8655655 -0.25421977 -2.7760663 -3.0221765 -0.53449553 3.2521143 0.16439447 -1.096965 6.0699625 4.8552647 1.7420443 1.4801309 3.1879764 0.87322605 0.36654976 -1.6807666 -0.5893999 -1.8697779 -1.2024099 -0.7135972 -2.4391959 2.1719794 2.3842468 -3.2963922 1.981151 2.5704372 1.8350612 -0.97913283 2.9019806 1.5015855 1.7678267 -2.6198142 0.7186243 -2.9065316 -2.1645043 -4.399361 3.1268115 3.301008 4.8935046 -2.4980807 -4.1320553 -0.9669648 1.8948479 1.5549603 -2.5852401 -0.59061503 0.78572613 5.7121954 -0.16863887 -0.2466513 -3.1670904 -1.0491877 2.8077 0.60424924 1.3918309 1.30613 -0.5721115 -5.272785 -0.031005278 1.1452612 -1.8918865 -5.624505 -3.5071888 2.6950717 -0.93991554 -2.4848413 -0.5122167 0.68710566 0.046839077 -3.3016598 -3.0501003 -2.5922825 0.0060245097 3.342496 -2.9639795 0.9175177 1.7241192 1.1095295 4.9239483 1.7525905 0.099941865 -4.6337543 -1.9548258 4.610369 -3.7922933 5.235492 5.945098 -2.1885996 1.1470143 4.014171 1.6829444 -6.2417827 3.344452 5.9373064 2.2113552 -2.2215545 -3.4770207 6.579271 2.811251 -1.8180683 -1.6586666 0.029179677 4.2631984 8.317032 -6.8331156 -1.9091781 2.724095 -4.691927 1.1223947 5.1996017 -2.1165285 -7.898528 2.3009403 -1.1897961 1.2380257 5.569673 1.2736763 2.3139577 -4.233183 -4.7105546 -0.3608798 -1.9569993 -2.6324973 3.3459463 -4.2102475 10.49307 3.034081 -3.549978 -2.099729 -0.64934146 1.5047392 4.5777955 -0.6055715 0.6274648 -1.2481917 6.460311 4.1707964 -5.5982747 -2.6435568 4.4660487 -3.0038922 -6.2301664 1.262252 3.3800623 0.3481384 -3.1745663 1.4413224 0.5862267 2.42448 5.315965 1.7367712 1.4188654 -1.70182 -4.421366 0.37948954 3.5413322 0.464327 0.11171222 -1.3783695 -1.7533082 -5.2902594 1.8087125 4.3142543 -0.6570266 -1.5898335 2.0803819 0.2035878 4.2394185 3.2024906 -0.09038808 2.947831 0.032111403 -0.9140767 3.3604255 1.0655682 -4.515842 0.7787983 2.3324404 -2.1584408 0.67289364 -1.2275777 -4.292535 1.9501606 -6.086222 -0.0891826 1.5955343 1.2726406 -1.6551154 -0.40565726 1.9949073 4.1471953 -2.5114958 -0.5454285 -1.2720058 1.1160324 -0.16866145 0.4326982 -1.6111634 -1.017794 1.2309275 -1.9653679 -2.241599 -0.19862033 2.3255801 -2.8457623 0.4523928 -0.46993974 -2.6697667 2.6504507 3.9198263 4.1540217 0.55651367 1.4098784 -2.6788409 -1.376761 3.5406628 -4.574834 1.3661152 -1.8320894 -0.06243981 -4.6839967 -1.9973953 0.9239646 -2.4330695 -0.569129 1.6584873 2.0827901 2.896526 0.21136844 1.6761031 0.105742365 1.2575619 6.4052362 6.2551 -1.1826303 1.023329 1.690101 -0.368641 -0.2682615 -5.6895404 -2.5704427 -1.599682 3.0230656 5.0225444 -3.1255982 2.3097537 -0.34607446 4.042779 -0.036029346 4.7280354 -1.6136118 5.0843596 -2.3753934 -0.030064926 -4.9039903 1.5968243 -1.5025154 3.8036003 2.6123307	N-(2,3-dihydroxybenzoyl)serine is a serine derivative resulting from the formal condensation of the carboxy group of 2,3-dihydroxybenzoic acid with the amino group of serine. It has a role as a siderophore. It is a serine derivative, a member of benzamides and a member of phenols. It derives from a 2,3-dihydroxybenzoic acid.
440296	3.1729207 5.591313 0.55760396 -2.5893977 -3.8622956 -9.423054 -9.058273 -2.0106158 0.5564058 5.0234995 8.058888 -7.6352253 0.022665143 11.388885 3.324753 1.1770872 10.565925 0.97210586 -8.465359 6.976902 -2.5405211 -4.60138 -6.0722647 -3.6076956 -2.7860901 -1.6004407 -0.9962596 10.42185 -3.5884042 -5.595228 1.1841838 -4.4005847 -0.5541477 6.282181 4.716547 -1.1162112 -0.37858632 6.704392 -2.2478886 -1.877788 -4.4572415 3.7489233 7.334318 -5.9292097 1.0394844 -4.6021276 2.4677675 -2.1908252 -0.006357506 2.5650952 7.733776 -6.3691635 3.2608542 1.060641 -2.356401 4.575324 -5.139425 1.6459088 -5.1057467 -2.105606 4.811331 -4.6268454 -5.53459 12.366404 -1.0254147 -4.21662 0.11973284 2.432879 -0.1325534 1.8716949 -3.9833102 -0.47158793 -3.322824 0.5630997 3.0925665 -3.6813264 -3.3579357 12.785255 6.3418765 9.25108 1.1637673 -4.061142 -1.5815747 8.520067 1.4518272 -6.9857583 2.87626 -3.5325594 12.231621 -4.971229 1.8324693 -1.5623682 -1.7925186 0.8761127 -2.0190835 7.620857 -1.7451701 2.6811657 -5.877077 -0.6377121 0.0816211 -7.20996 -8.448026 1.1250294 5.2344923 4.3039474 2.0270386 -9.98303 -4.2053266 7.610472 -1.9590147 -0.74728876 -1.5581203 -2.1853685 13.734566 -3.7624018 0.104829274 1.2333919 5.3794837 4.371063 1.2944045 0.4617968 -5.918634 1.7786491 10.14823 -11.713598 8.897519 5.844931 0.43348047 7.564966 1.5102869 -0.16511315 -12.111142 5.096464 11.820647 5.5070715 2.1304383 1.54603 6.8878827 7.333794 -3.6661642 0.2467307 0.98862827 -0.6833002 8.225454 -5.650795 -6.476203 5.6713758 -3.2922163 2.4359732 2.7837362 -1.2213006 -11.113909 1.7280207 -0.43425286 2.2855737 3.8852515 5.210506 6.6843147 -4.164075 -6.148253 -0.8161376 -7.302608 -3.3899848 -1.1072859 -3.46519 16.023006 5.9574604 -9.589359 -3.3456264 1.8139302 6.6173053 5.9315066 -0.038934804 0.50743055 -0.97933245 3.4997783 6.645357 -5.81033 3.7237127 0.22882403 1.8857244 -8.529609 -3.0077977 6.520616 -4.66374 -8.096246 6.395249 -1.3263232 3.6815987 9.332506 0.56631315 0.6603014 -2.6149466 -0.32113025 0.97170174 7.8783894 -1.98967 1.8672574 4.138239 5.9476285 -3.2695098 2.5113893 4.394182 5.116054 3.2647016 5.250105 -1.9273174 3.9903705 6.935672 0.06276433 1.1479883 -1.3295006 -2.899157 3.5109901 1.4833413 -0.77608746 -0.390487 -0.6578847 -0.2294255 7.03142 -10.330733 -2.8818913 -3.6889956 -6.509586 -5.3520136 0.41247687 -2.5428684 2.440341 0.6005037 5.9361835 5.5905113 3.2701266 -2.8421948 0.7650188 2.400379 -0.55655634 1.7202423 -4.723408 -5.191537 0.036631316 -5.1956124 -6.4943824 2.3407733 -4.6018243 -4.638696 0.09376762 2.4644837 -5.4472747 -2.6396644 4.8648086 5.9908237 2.4865146 -0.683259 -0.23273337 4.0675745 1.0992489 -4.8623295 0.639052 -4.151354 -3.8213005 -2.3715072 -6.991313 0.5852946 -5.802054 -3.298572 -1.2374623 -1.0651786 3.8884974 1.0496898 3.2668927 -5.935884 -3.1394217 11.756256 10.134656 -3.566107 0.15212116 5.0992527 -4.3829694 -3.848813 -11.93236 -4.11123 -8.98819 5.424259 4.109275 -4.2140064 -1.3398123 -0.4090172 5.370348 0.6005771 3.6778967 -0.8151076 16.373283 -2.468641 0.05206896 -9.9536915 1.7264774 -3.6001878 3.4054496 7.952983	11-O-demethyl-17-O-deacetylvindoline is a derivative of vindoline lacking the 11-O-methyl and 17-O-acetyl substituents. It is a vinca alkaloid, a methyl ester, a secondary alcohol and a tertiary alcohol. It derives from a vindoline. It is a conjugate base of an 11-O-demethyl-17-O-deacetylvindolinium(1+).
6440579	4.8183928 8.890766 -5.157148 -2.4650052 -7.942514 -9.036687 -13.509161 -1.0948784 5.765065 11.984362 2.65121 -3.5774703 -2.9563146 20.834675 5.5630794 1.2075683 12.588823 -3.4968283 -18.147762 11.369243 -8.168978 -18.196423 -15.426475 -0.8542707 -11.060324 3.705708 -0.049203336 19.133705 -0.72676295 -8.994884 4.955376 -4.2136526 -0.26424143 9.754333 17.554342 -0.22648737 -0.8563721 8.029325 -10.038503 -2.0397923 -7.3399267 8.672048 15.45292 -2.7467914 0.4931005 -12.008275 4.4202332 -3.9580975 -2.6113594 11.9783535 12.390608 -9.838473 11.190029 -2.5227349 6.0262847 8.246471 -3.869985 6.779375 -3.4839907 0.640027 9.901078 -10.942971 -5.4736075 18.38057 -4.865738 -4.4670353 3.5696175 12.034715 1.5071428 -6.2931566 -3.9439287 5.1947117 -10.480299 -2.4507039 5.7228107 -5.9513264 -6.481499 16.346933 6.6533313 10.251226 -6.643068 -0.49647582 6.8731437 8.962661 2.923641 -10.236899 8.519251 -8.981027 19.404568 -9.312581 0.58476436 0.15159552 -1.9446522 2.5005882 -7.1075125 6.8738174 -0.5679455 4.6466694 -5.315919 -4.520205 3.080858 -13.859422 -13.176278 0.23910697 15.159544 4.4456325 -2.5569317 -8.657962 -5.4900756 5.206691 -6.739775 1.5023843 0.93732005 -2.2277792 16.01877 -8.152946 0.21440533 -0.27490833 10.726089 7.935202 4.0355415 3.0013871 -7.261877 -2.7426708 11.923723 -20.009737 16.71898 5.4000916 -8.41073 11.74051 7.3387375 6.6873646 -16.912308 8.138357 19.850744 4.3411217 6.443459 4.5302277 10.369737 15.274305 -2.7858186 -2.1904914 -3.919119 4.935186 6.9534407 -8.893273 -6.306632 9.21919 -11.330789 -1.3368517 -0.5662937 -3.5053713 -16.328806 6.0581255 3.333852 -2.9976335 12.381067 7.8735666 6.3757825 -8.326773 -10.77428 0.5837735 -8.358261 -5.62743 -3.5209694 -1.4446948 16.217455 6.9200425 -12.057407 -6.7241855 1.7483451 7.897006 4.7552614 0.6265226 -4.7846594 -3.7342088 2.5042646 12.415345 -0.30316103 5.18766 -4.435527 5.015255 -10.881912 -2.4224164 4.655401 -4.650003 -7.356092 3.5961404 4.0382237 2.4267695 8.217093 4.960479 2.0251985 -0.2569622 2.9647503 0.85890853 7.919408 -2.0802896 4.8054605 7.2020783 3.0305629 -5.1408153 5.1629786 15.576305 4.9261117 3.73907 5.298888 -7.0836368 5.1312785 6.979706 5.1567345 -1.6242938 -5.067859 -7.5580544 -2.0580325 5.706321 1.6789815 0.10611606 -1.8907909 -5.9043336 3.6318393 -12.026835 -3.9444823 3.4321012 -5.6217966 -11.126048 -4.801632 0.8731126 1.2009931 2.980212 4.0990734 2.290076 11.0893 -3.5590386 2.9246876 -0.2615758 4.9741654 2.1706548 -5.0672054 -12.215294 -7.1912766 -4.9061375 -8.614715 1.9734979 -0.31354254 -4.525522 -0.2853511 0.7331839 -6.579683 -13.6199045 5.000604 5.1927066 -2.1173053 6.9511886 3.899139 8.057963 7.655869 -7.624809 -0.5221204 2.712533 -11.903763 2.2058892 -8.737047 -2.178332 -9.279588 -5.2739735 2.9358792 -3.4551268 2.115253 3.3117096 1.1394008 -3.8988757 -6.214024 5.0483475 9.520295 -4.044392 3.1078649 2.936068 -1.3749875 -1.831633 -14.750066 -2.6946287 -1.2725661 10.086166 4.858283 -12.709441 -16.411371 -0.31909627 10.451418 6.542043 -1.9536841 -5.787702 21.647877 -2.1576293 -5.792539 -20.576889 4.6463723 -6.551962 -2.7127035 9.895997	Milbemycin D is a milbemycin originally isolated from Streptomyces hygroscopicus with formula C33H48O7 that has insecticidal and anthelmintic proerties. It has a role as an insecticide, an anthelminthic drug and a nematicide.
25246008	4.38821 6.2866187 1.1992927 -5.637174 -0.3093133 -4.77183 -4.793812 3.8574545 -6.8564596 5.0822525 7.881778 -6.015737 4.272047 0.7618854 0.5643887 -4.587548 3.167682 5.638446 -10.208498 1.5642917 -2.1151319 -2.8308344 0.07121004 -9.606423 -3.9543357 4.151103 2.4466853 9.731935 -5.067838 -6.1555576 -0.61742365 -3.3621383 -1.7002614 4.853375 9.547895 5.978475 -1.6157393 8.289777 0.10012083 4.536892 0.2852034 -6.053244 -0.6526348 -1.9737098 -7.7058268 2.6731887 -1.6453358 1.9485719 -1.7034405 2.3405514 6.259796 4.2179646 4.9126797 5.3827667 1.3018081 -5.3665614 -1.1121274 -0.670043 2.0802104 -3.7760184 0.08833812 -7.6358495 -0.7149345 10.343056 3.5931518 1.2941897 1.138878 -1.2422528 5.0315866 -5.851097 4.1327667 -1.0902317 -5.1116886 2.8608189 -1.9508696 1.0366166 -3.7841706 6.948391 2.7334948 2.2856297 -4.0857453 -0.32234246 1.0514437 8.272032 1.3627734 -0.7259086 -0.8605015 0.90849197 9.927175 -5.6289334 2.8506303 4.19632 6.5923886 -1.0182617 -1.1600077 -0.37681308 0.30940947 -0.81664854 2.7505026 4.1129236 3.9643319 1.8015397 -5.004082 -1.877641 -6.722843 5.823705 -0.1317232 0.6016506 3.7672496 6.4993033 -4.2383995 2.4589925 -9.27489 -3.5582738 -1.5688422 0.61771095 -4.74457 5.28377 5.0484424 8.328943 10.800259 0.7118416 0.46896708 0.2689864 5.569136 -15.035342 7.123935 9.804579 -1.4289263 6.9541054 8.643383 -6.2525945 -4.067046 3.0495903 6.6349874 -3.301383 2.4125268 1.1631789 11.532214 2.638271 -3.8124976 1.5360382 2.050107 4.1771793 8.537331 -14.053541 -4.725508 7.947906 -6.6627264 -0.5884155 -0.43000066 -1.452875 -8.04529 2.9941509 -1.0694282 0.80452526 1.8785173 8.767245 12.998215 -1.4399734 -9.803854 4.906658 -2.4305408 -5.471874 7.1267123 0.33817956 3.9966195 9.208557 -3.4367952 5.3714786 2.4434414 8.163397 -1.193866 2.5499032 -2.1138873 1.701912 11.813105 2.679277 -7.252805 -6.2246895 1.996985 0.92365974 -5.6111617 -0.35331744 6.22636 4.056901 -4.4874825 -0.43023592 2.649619 5.8698425 2.7762694 11.2934475 0.46638018 -2.4419441 1.6426077 3.6717477 4.955505 4.0132937 5.5055914 2.3424153 -2.420726 1.2675761 1.8376774 1.3546815 1.2009847 -5.2327094 1.0559453 -3.225963 2.327216 -0.8791193 -3.2602162 2.201487 5.6339555 -7.9760513 3.889902 -3.9040902 -2.2583327 -4.7198806 7.3235946 -2.6575823 -2.8825305 7.9418173 -5.205478 4.268242 -14.071847 3.3585536 -5.4115243 -0.008754615 -3.819893 4.9661417 2.6454272 2.2175713 -1.0892704 -4.405236 1.5857518 -0.5998365 7.7742124 -2.3299189 -5.370218 -4.672901 -2.6002338 -1.9852716 1.5155344 -2.58501 0.78531003 3.8241465 0.08540537 -0.86598825 -4.000154 7.843496 5.7594814 -0.008156147 -0.9722828 1.2086418 2.3823245 -3.6297195 7.6340284 -3.8969502 -7.138215 -4.8618646 3.00751 -5.614765 -2.2312298 -3.5891285 2.954777 2.1044862 4.8899055 -4.249536 6.242039 -2.338292 -4.804373 -2.7208807 2.190179 2.6308205 -1.0522966 10.260406 -2.304619 0.08032623 5.233545 -4.275118 -6.64474 3.7222686 -3.3895226 -0.5977676 6.4497533 5.3902392 1.2754164 -2.8034773 6.1770816 6.2753496 6.029 2.555291 3.836995 -0.12585837 3.0293927 -2.5593367 2.7888806 1.1941649 3.2781901 3.3480544	Etheroleic acid is a divinyl ether fatty acid that is (9Z,11E,14E)-nonadeca-9,11,14-trienoic acid in which the methylene group at position 10 has been replaced by oxygen. It is a divinyl ether fatty acid and a long-chain fatty acid.
23696523	-4.555016 3.2636163 0.25799614 -3.982816 -1.8158225 -9.130302 -8.525415 0.025053501 -3.5945218 3.2243323 13.714867 -10.415116 2.6055174 13.990896 8.114154 -4.6861205 3.6114106 0.19369212 -15.2678 9.431537 -5.7574515 -4.7080326 0.9024354 -9.4018955 -4.080826 -0.22127207 0.2297759 12.39114 -4.6158113 -4.43867 1.2885586 -3.8249826 4.550454 7.9645243 2.5650423 7.6339426 0.4901695 5.9109607 1.6362951 0.15277462 -1.8236583 2.328164 -0.9584976 -6.176516 1.6226255 -6.5230327 9.6038685 -8.527227 0.6486175 5.3845987 9.452793 -1.8290923 6.4536796 6.399406 0.5373149 2.1745074 -3.5179837 -3.324837 -5.8648276 -3.5289414 -2.5511484 -1.3042235 -4.7499 5.327169 -0.97765166 -2.3048086 2.4520864 -0.3906426 2.6385446 1.4402171 4.0595217 0.2585632 -4.076394 2.4632852 -5.217825 -2.4973724 -10.157966 11.884976 8.717175 11.332389 -1.251328 -7.2382083 -1.6384385 1.8163649 2.2644522 -3.467475 -7.2825837 -2.7713768 12.760307 -2.4361515 -4.297497 -4.480328 1.6021957 0.7329025 3.6350863 2.8399332 5.456891 -1.6798185 -3.1132817 0.8792269 -0.23513746 -7.183938 -8.835332 -3.634835 0.19120502 3.4809992 0.36870793 -11.323891 3.6691003 4.1552315 -7.975362 -2.5131824 -7.234766 -3.0594027 6.951341 -1.722797 3.1759686 2.0910432 0.37282857 6.918185 8.574757 -2.4165084 -3.530478 -2.157404 9.312363 -12.604815 10.478121 5.940531 -5.5917573 3.1830513 6.294618 -1.1047105 -9.45252 2.9450839 8.987572 4.1237864 0.17930238 -4.208989 6.808628 7.46692 -6.3591175 -1.5779136 -2.8130298 3.306915 12.268852 -11.018285 -4.2598386 3.0303564 -4.8946323 2.4833553 9.167472 -4.124463 -13.409866 2.2391133 -1.6946267 4.380743 7.216181 -0.03217481 4.92222 -6.943798 -9.195461 0.84958047 -4.384964 -1.9595132 12.211403 -6.795594 9.428319 8.725772 -6.065714 -2.3244317 3.3020113 2.3254325 6.498191 -1.362971 4.773681 -2.1793213 7.311142 5.5845985 -6.2771235 -2.5528462 7.173852 1.2594073 -6.522395 -2.6009893 5.3956695 -1.309143 -7.9495173 4.473248 1.4094359 3.4153614 4.939541 0.13268292 3.4198098 -1.0790095 -3.840642 -0.011289775 5.144 -3.19902 2.3510213 -1.6256614 0.7471934 -6.6877413 5.3805995 6.0796432 -0.09855132 0.9544294 -1.9831866 -0.0072249174 6.9226685 5.7493515 -5.531 6.701504 1.4895118 -1.6844783 7.252871 -0.2190324 -2.6425571 4.3074203 0.28398472 -0.9404534 4.9670663 -7.680701 -9.658551 1.4673281 -8.609151 -2.312755 9.0733185 -2.067701 -0.37169316 -3.2221353 1.4439607 12.749424 -0.92544687 -4.898528 -0.43757048 1.0286697 -0.48361263 -0.05346611 -0.98498386 -0.42797434 1.7672654 -5.120595 -2.5584283 -2.35057 0.60876685 -0.6815556 4.8625364 -0.12916054 -5.233875 2.1425023 0.2974542 6.0267816 9.049259 0.89772254 -6.137938 -2.4266412 3.2756612 -6.069422 1.6999713 -6.974653 -0.09590116 -7.8568497 -4.6822352 4.3552446 -6.320856 0.16286168 -2.0686655 3.1229663 1.4963932 4.945262 1.2872632 -4.649527 4.5011315 11.068152 12.300381 -4.900742 6.117941 6.451597 4.791002 -1.672657 -12.733636 -6.78006 -10.348423 8.053801 11.869162 -3.9420953 7.4156485 0.13016427 7.590318 -1.1080254 6.675572 0.8256717 10.889663 -4.9398565 2.9569612 -4.6058316 -2.1686335 0.42300767 4.3460813 7.4081855	Rigosertib sodium is the sodium salt of rigosertib. It is an anti-cancer agent which has been granted Orphan Drug Designation by the FDA for use in patients with myelodysplastic syndromes (MDS). It has a role as a microtubule-destabilising agent, an antineoplastic agent, an EC 2.7.11.21 (polo kinase) inhibitor and an apoptosis inducer. It contains a rigosertib(1-).
56679815	0.096842304 4.9306083 -0.33864814 -4.4183517 -2.547384 -6.6805577 -8.598169 1.5976937 -5.265641 4.9343705 12.196428 -7.2324114 4.7702026 8.567993 6.30218 -4.6178 4.2456923 -0.5382843 -10.707696 4.2539682 -2.7109978 -3.2358425 -0.40872255 -7.5052757 -3.63498 -1.4891593 1.9485642 12.133346 -3.194964 -6.450598 -1.2784394 -0.82181084 2.2652965 3.1339486 4.588639 5.159151 3.3019655 2.159127 2.2805266 -0.16822448 0.33368608 2.8166761 0.12218943 -6.5178266 0.8799997 -1.3985522 5.571221 -5.115428 0.22866565 0.8000772 9.15668 -0.4985547 1.5301403 4.1966224 -1.5969685 -0.22730815 -4.6436534 -3.2335038 -2.518971 -2.298013 -0.025937006 -0.22729558 -1.7442565 4.621413 -0.6332567 2.534103 1.1608711 -0.004375361 2.3876219 -1.3987007 3.926642 1.5844672 -5.8625517 1.2957537 -4.0448737 -3.0656283 -8.710238 9.594542 6.473808 6.7591395 -0.2772779 -3.4938757 0.6372541 2.7320132 -0.12464456 -2.3254168 -3.1218188 -4.8265343 9.260219 -2.7725194 -1.7785889 -5.5386715 3.5968919 1.6501173 0.4046083 -0.6911299 1.8481505 -0.933365 -4.6320677 -0.32828778 0.5824584 -5.0164523 -4.8066897 -2.4883375 0.5863057 4.0669227 0.502182 -6.2539454 4.1822085 1.5456858 -2.825548 -2.2773554 -8.281611 -4.4794035 3.937683 -3.3993886 -0.4668898 3.8138196 2.4776523 6.985448 4.759519 -1.8081722 1.6192775 -1.6693419 8.519513 -10.703684 5.937665 6.2388225 -2.235355 2.5725658 3.0872974 -0.7294586 -8.882012 2.123578 6.397875 2.6663575 -2.7153673 -4.9918804 4.6123343 7.6259737 -1.6820399 0.66833234 -0.94693625 4.8905506 9.990694 -12.436775 -2.5492964 2.1759088 -4.8841224 -1.2306389 4.1817365 -4.1581235 -12.127499 4.291055 1.2536974 -0.6305304 0.3211016 1.7974461 5.120367 -8.254016 -4.497351 2.281798 -0.6212374 -4.1251287 8.547777 -0.47600067 7.4541063 8.268886 -5.3584986 -3.0445395 0.51319396 5.4032683 3.9810004 1.3819624 0.6483076 -3.0266092 6.897989 1.3207601 -5.0936604 -0.05935453 5.405805 -0.9869212 -9.102837 -2.7592015 2.2227783 0.31746277 -9.741021 2.5622497 -2.2425473 -0.73486966 5.4108334 0.19068062 2.732455 -2.0226176 -0.4812251 0.46983612 7.7296114 -2.7825508 1.0969808 1.330788 2.0007374 -4.1057973 0.9760154 3.5037181 -1.03627 -1.3379395 1.3104781 -4.474758 6.546378 0.359971 -2.557787 6.5847135 4.265 -0.8962519 5.6287246 -0.23329526 -0.8091484 1.6789012 -0.06526169 -1.9839168 2.9023674 -3.641111 -7.8323355 -2.3338094 -6.4399824 3.4849343 6.1135488 -0.9539985 0.9791706 -2.051476 2.9477494 10.407974 2.77473 -4.1303205 -2.5559034 -2.496593 -5.0669594 -1.939392 -2.5219285 -4.5944576 -0.5437534 -3.1139135 -2.4555519 -1.1453388 -0.753923 1.1336638 1.4625008 0.0006598234 -6.003234 3.4908826 1.1127663 5.273327 4.718663 -0.65519255 -3.2661579 -1.7904439 4.253919 -2.5535553 -0.7229533 -7.145623 -1.0129515 -5.616425 -7.2731457 2.5980277 -7.0793443 2.165012 0.032386735 2.2865016 1.7751322 2.8809073 0.6423639 -5.151444 2.223396 7.74559 5.343788 -1.4531703 3.3004527 7.8899975 2.5866733 -0.62458616 -11.594181 -0.69159085 -6.5645 6.5927134 4.167587 -1.1841383 3.514513 -0.3760414 5.215167 3.7101946 2.4341388 2.9636614 4.7959733 -1.2142072 2.020998 -4.155098 0.6060116 1.0939585 1.1884505 4.7899423	Asnipyrone B is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite.
11954192	-1.3493778 3.2177265 -2.3210425 -3.6535401 -1.6191382 -8.09943 -5.5998287 2.2656915 -1.2701228 3.443286 7.883482 -7.4031305 2.574211 10.725647 6.9707184 -0.75196064 6.124906 0.6585864 -11.823394 1.3784826 -1.119935 -7.3766766 -3.286059 -6.287616 -0.18649366 -1.4525334 -0.0053016543 11.572622 -2.1511683 -2.9108498 0.99881965 -3.0123544 4.1559625 2.8238716 2.5179176 2.9547925 1.506697 3.4702394 -0.36058748 -3.7939034 -1.9806434 1.546615 3.4830124 -7.8517666 1.3654249 -3.9480329 6.6959395 -4.0133624 0.5636989 6.1962523 6.4898376 -2.7131011 5.4893875 5.0352216 0.020164236 4.0165563 -8.204784 -2.0250092 -3.3542705 -1.5297033 0.83552456 -3.1194088 -3.5671034 7.371418 -2.099662 -1.1962925 2.8733392 1.6063685 0.018811079 2.9848473 2.0268352 -1.0035298 -2.4282432 1.6303928 0.197543 -2.8265722 -6.910506 10.596464 8.224977 4.026849 1.0547585 -2.6559472 0.25344044 1.6202284 0.733201 -3.27916 1.3653587 -5.0503573 9.727089 -2.7766032 -0.21892178 -4.6035933 -0.123272076 -0.582551 -0.28381014 2.698951 1.8299967 2.3480124 -4.9854326 -1.2224734 1.0926825 -8.475696 -9.630462 -2.5825422 5.5411625 3.720987 -0.4406342 -4.7794447 2.6724367 0.11182196 -3.5760572 -0.92275244 -3.317814 -3.0532014 8.132092 -6.098398 0.57304513 -0.9828917 3.6899605 9.242495 2.823179 1.5138669 -1.9047651 -0.12783921 8.105102 -10.573066 5.46261 6.491738 -2.8126447 4.614135 1.7786725 1.3226917 -10.427212 1.4751464 12.151204 6.1593013 -1.5947187 -1.5886221 7.774996 8.626619 -4.2888126 -1.14694 -0.79324967 4.5542073 7.715402 -11.053266 -2.5915067 -0.07337224 -9.576445 1.0676004 4.256525 -2.6058152 -15.186466 4.2653027 -0.46229312 1.291237 6.05134 2.5565012 2.458656 -8.20906 -4.7800508 1.0651271 -1.3004076 -5.8338394 4.312339 -0.859202 11.1335535 5.970542 -4.725346 -5.524832 0.1416231 4.953808 5.867187 -1.0995965 -1.7756757 -2.1206443 4.769887 3.5318613 -5.096484 3.3549366 2.1964047 -1.4011112 -11.355474 -3.677514 5.1130276 -1.1390369 -6.263399 2.3426883 -0.5831692 1.2124408 5.2647343 0.74272525 0.93222994 0.011713846 -3.328782 -0.41558528 7.023221 -2.9260638 0.31870443 1.3324823 3.3229623 -7.5083456 2.9195552 4.9803042 0.6585334 -0.51105994 0.81228554 -3.6103334 5.193086 2.5981321 -1.805486 5.2269497 0.4785705 -5.9125624 4.3429346 1.6700162 1.1076 1.5256912 0.1466416 -1.8185363 3.9422514 -7.016096 -6.3821926 -0.4883311 -6.453102 -1.590806 3.757376 -1.8450382 2.759493 -2.1810377 4.6639934 6.5528326 3.6727624 -2.4139633 -1.349048 0.42868653 -2.8763394 0.52268535 -2.6103394 -5.785308 -0.0075468495 -4.824553 -6.5617986 0.27126417 -0.24547482 -1.9295514 2.1042042 0.4203946 -4.3478847 1.0871528 2.8284507 6.9315066 1.8207698 2.6514275 -3.0878916 -0.86908734 3.4370413 -6.173809 -0.5551714 -4.7410116 -2.8280292 -6.7545004 -5.2874136 3.10845 -8.426209 1.2095507 0.4895372 2.3508956 2.4994512 3.9148333 2.2050896 -4.511869 0.022361731 11.284374 8.184543 -2.7843194 2.7545235 8.177947 0.40433043 -0.4300175 -13.413515 -3.779581 -6.7974796 6.7587223 5.5528736 -6.0674715 0.34818578 -0.61344075 10.41442 2.800911 3.0573888 1.2676803 9.856944 0.36373937 0.42521083 -6.947878 3.2182016 -3.0547404 3.2847652 5.2068143	(6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan is a member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 4 is substituted by a 3-methylbut-2-en-1-yl group. It is a member of pterocarpans, a member of phenols and a tertiary alcohol. It derives from a 3,6,9-trihydroxypterocarpan.
44629416	-0.4914265 10.740335 1.8775158 -1.0766351 0.710231 -14.259624 -0.76829827 2.20189 6.66318 6.1111965 0.5515855 -5.2308774 -5.790126 9.499699 3.1150143 0.7574219 5.9018445 -3.863391 -18.956861 10.871298 -6.6167684 -13.638793 -9.779769 -4.7684603 -9.117334 4.6289635 2.357781 6.436737 1.3189083 -4.847028 1.4184403 -0.62696165 2.986812 7.2759886 14.0985565 1.7077247 -1.3174295 7.530479 -0.64344907 -0.23350441 -10.070455 1.654172 -0.32692996 -0.35733464 -4.082146 0.395662 2.2677655 2.3091176 -1.8354588 13.380835 7.835323 -3.2899623 7.8295093 -0.12869832 11.5034485 -0.46192747 -3.513909 5.5644636 -4.6976266 -2.9074852 3.9560776 -7.1487584 2.5164468 8.108906 -3.3182077 0.22433919 1.1514847 4.4117074 -1.0417529 -5.9669914 -0.016781624 5.8080835 -8.064046 3.004628 1.6139004 -3.8728125 -10.502784 9.504927 0.65136385 1.9307145 -4.747353 -6.1145554 -1.5852813 1.3859502 1.0687121 -1.9590622 10.313022 0.250742 9.113217 -4.309104 -0.3145431 -0.5916858 1.4949474 0.92993134 -2.0227053 -0.69922566 7.28923 2.4137154 0.055325463 -3.6695142 8.373261 0.4330929 -12.417581 -1.352267 7.9853387 0.23986363 0.16523719 1.8567164 1.6269934 4.6451473 -6.8300014 0.9323748 2.7397838 -2.2822018 11.670236 -8.323581 -1.2597212 3.0505908 7.467457 5.9093356 7.625438 1.2629917 -13.134227 -2.1341352 4.109723 -12.462939 12.663597 7.526002 -8.596308 8.366993 3.363077 5.865214 -10.41285 9.568312 18.621704 3.546667 8.24069 -2.9372065 13.706117 10.771131 -4.2610435 1.3509688 2.043163 2.8333607 15.517354 -6.584999 -6.116597 12.702598 -11.325513 4.122277 9.594072 1.5241252 -12.091657 1.6079762 -0.6531265 3.647723 16.794617 7.1655445 13.330509 -5.61137 -12.821319 2.0882065 -8.685708 -1.3601675 2.470315 -3.913487 20.945831 3.829698 -9.158792 -1.3746934 5.985295 7.961562 7.5016003 -2.1666498 -1.9339998 -0.2169518 8.542756 8.783283 -0.38947758 2.0136452 -6.0119224 0.3930388 -7.8972163 0.1096153 3.0287979 -4.9839664 4.8818974 -5.8243303 1.106464 -1.6773641 5.907624 6.0471916 2.752371 2.4042342 -0.25930637 7.0450354 2.5542903 0.10748266 -0.88221043 1.1983788 0.02792427 -3.875293 6.519797 9.01731 4.15815 1.6927401 -0.36856055 0.91597986 3.2792385 8.944199 4.208483 1.4180247 -4.092632 -2.2917948 -3.169254 4.5718966 -3.6784246 2.814194 5.8372626 -5.93563 -2.3994143 -4.7138453 -1.106327 8.102911 -2.387229 -9.565037 -6.5730186 1.540175 2.1246462 -1.0478704 1.2991787 1.7437006 1.5785525 2.8951097 -3.3399146 -0.56268823 7.5451136 -0.77891654 -6.1346903 -3.453646 -4.7644224 -2.8583071 -2.9148786 -0.144487 8.051376 -0.0577226 -1.8339224 -3.6311326 0.087309375 -3.116114 3.6672566 2.8495328 -4.072693 5.813351 4.811472 5.287767 1.2271143 -12.59305 -4.4078774 4.374281 -6.7185693 -3.1956089 -0.3315515 -0.43757078 -0.08682972 -2.869949 6.17964 0.43006134 4.5904713 -1.2272134 -0.30003867 2.4336932 -0.07353552 -2.4308496 11.2933 9.121935 -0.9909533 -7.220816 4.088422 3.1633806 0.99592876 -5.0320773 -0.8776832 -0.3223079 6.9428983 -10.118344 -3.7652392 -3.5820765 7.0943694 3.1620197 0.1103189 -7.234158 12.966858 -0.9027085 1.2672735 -11.172694 0.22852162 -2.3101883 6.64622 5.4125743	Validoxylamine A 7'-phosphate is a cyclitol phosphate that is validoxylamine A carrying a single monophosphate substituent at position 7'. It has a role as a bacterial metabolite. It is an amino cyclitol, a cyclitol phosphate and a secondary amino compound. It is a conjugate acid of a validoxylamine A 7'-phosphate(1-).
25201333	8.133309 13.737876 4.9201717 -1.9194779 0.32168484 -18.311687 1.2608542 8.630888 8.139904 5.9818606 8.849101 -4.6153812 -7.920386 7.266509 1.4239265 -5.7769036 1.5958209 -2.4167025 -15.801479 9.429595 -13.722974 -13.036618 -12.66476 -3.176629 -12.54726 2.6749175 0.604922 5.337782 -3.0825026 -4.552232 -3.41986 -1.8696421 0.88637656 5.826565 14.789685 2.1125517 2.2989154 8.844117 -2.417862 0.18653534 -12.259483 1.6655109 -4.27355 -5.6454406 -6.289863 5.408914 5.1088815 -0.91526294 -5.2657237 2.992487 16.679064 -4.9021754 10.943202 3.1757388 14.656421 -3.274277 -1.4247108 0.20802233 -12.024601 -4.8362617 7.961848 -6.6673045 1.687619 6.9334965 1.2411559 3.5639567 4.3169885 1.7897121 3.866664 -6.129151 0.66258 5.077393 -12.05779 2.6455355 -0.645036 -1.061038 -16.200335 5.0517 1.806734 1.6117684 -3.7457213 -10.752962 -4.051029 -4.044552 -0.92409843 -0.72257656 12.601036 6.8624105 7.9068913 0.1186053 -2.1123595 -0.44617468 0.8694039 -2.2530327 -7.965175 1.5461419 15.926092 -1.7563918 5.711181 -1.2866739 10.892132 4.4741297 -9.581084 -3.4227629 -2.5341797 -3.8205192 0.026921082 -3.809259 8.0665245 6.9215307 -12.290838 -1.6478715 0.6719885 2.593194 14.566098 0.9042142 -2.1318817 -4.639001 10.176302 3.0229943 13.694612 -1.0440062 -20.697964 0.27020147 4.4932966 -13.595844 13.440241 10.299458 -3.158311 8.91519 3.65907 2.8528214 -9.258863 9.931579 15.028528 4.2512064 14.137174 -4.513805 11.861858 8.087814 0.36883616 -0.3545135 -1.5409427 5.4425793 16.085854 -8.17554 0.46825594 16.47166 -7.55735 1.9830136 10.579856 5.0861673 -12.749428 -6.748502 1.8740184 6.140135 14.197609 10.848719 12.063478 -2.1113074 -8.427826 6.6941547 -11.380191 -1.399763 4.187724 -8.304026 16.258406 2.7775514 -16.087063 -0.2672617 10.624804 12.746549 6.375593 -4.278128 -1.4320998 -3.224493 11.386061 7.321764 11.122332 -1.306324 -6.7973104 4.636817 -7.0201945 -4.1768265 -1.2629901 -4.4470367 4.275116 -3.7847533 3.8671265 -0.69983226 3.4851298 11.369853 4.429045 2.7258415 -7.2009416 1.5156844 4.715037 -0.98870325 -8.61019 -0.73788524 -8.814497 -4.982958 8.962582 12.662853 7.4791913 5.9947963 0.084699646 4.71461 9.226395 13.505753 -0.39830184 -2.9116523 -6.3608484 0.50034094 -6.09556 0.264371 0.5641368 3.386872 11.014315 0.0454033 -6.188519 -6.8710537 -2.328492 6.667807 -2.7213733 -12.823424 -1.5842268 -1.1160562 0.27317792 -1.638167 -2.0268776 7.996684 0.7135223 1.7507955 0.03589209 -2.355702 12.3877 -7.440743 -3.1190052 -2.8717668 2.8667881 1.0487463 -0.052237257 -5.3743734 12.692843 0.023373254 -2.0918906 0.5816556 3.99034 -3.2603793 2.6446671 -0.8728426 -0.17396466 1.6753783 3.2007954 6.5947547 -2.2340252 -11.627315 -1.6405375 2.5675144 -1.6710031 -0.4650306 4.3335505 -2.62167 6.4360476 -3.723447 -0.5740472 0.38238484 4.5414596 -3.0770512 0.8017322 7.130329 8.3404455 -7.851213 13.851476 7.9229984 1.8829844 -14.8726015 2.21744 6.3002744 9.4792595 -9.349337 -8.20134 -1.6182138 6.5020666 -9.521746 1.3582268 -7.78354 0.81707406 -1.267138 6.4354124 -1.0022737 7.859178 -3.8674974 3.1817687 -6.752228 -7.9056287 4.024486 6.923449 5.214287	1D-myo-inositol 3,4,5,6-tetrakisphosphate(8-) is octaanion of 1D-myo-inositol 3,4,5,6-tetrakisphosphate arising from global deprotonation of the acidic phosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 3,4,5,6-tetrakisphosphate.
52922330	7.7316003 13.853565 4.887767 -11.996562 4.5307384 -11.616375 -8.436339 7.945021 -12.920958 10.550243 20.958021 -13.913911 6.567537 1.5886388 0.40314916 -9.192471 2.338047 12.006578 -24.29386 2.332069 -6.790868 -7.2607894 0.30687165 -19.771244 -10.894627 12.80562 0.24622637 21.989204 -11.837707 -14.344792 0.24304605 -11.586336 -6.4291663 9.641698 21.252491 13.866659 -5.047534 26.96344 -1.700717 11.98655 -2.8331046 -16.584465 -5.176425 -7.430186 -21.136194 3.7759774 0.88160855 3.6498477 -3.106235 7.783867 18.817785 6.814781 15.093836 8.946941 11.345015 -14.957004 0.40009058 -1.7535394 -2.5994346 -9.34378 -0.7993035 -21.092127 2.5081184 24.974754 8.212376 3.881949 2.6714153 -3.8439078 11.786121 -11.665102 2.5905337 -1.3003991 -11.557359 9.814411 -2.4910684 5.8189106 -9.641072 14.691225 6.193097 7.1888423 -10.584055 -0.8848178 1.6045039 16.053858 3.19789 -0.86162645 6.2710857 6.0267377 24.961683 -13.857613 2.2993574 9.296921 15.621493 -4.885018 -4.699113 -0.18482868 6.9224076 -0.40282917 10.699861 11.983238 11.269102 7.35709 -9.041994 -1.7120183 -21.2702 9.045825 2.380587 -3.3461382 9.6568165 20.759697 -11.992954 4.609296 -21.932243 -5.728686 4.386939 7.905243 -9.808152 10.175904 13.014402 16.666899 27.818668 2.5232346 -6.941782 0.52606475 13.385474 -40.459274 21.501991 28.144407 -1.4996961 20.902138 21.903404 -15.250042 -10.458249 8.939507 17.011124 -3.4477305 9.546594 3.9399629 27.462887 6.001341 -10.7333765 1.9399592 1.9756386 8.619899 23.803677 -31.31242 -5.8489165 24.50425 -18.16026 0.8871013 5.1863523 -0.30778405 -21.02831 3.8865647 -8.932196 8.274519 6.7604656 22.211933 32.54368 -5.133171 -21.462866 10.404948 -10.710684 -13.903555 19.267656 -0.3171395 9.767118 21.667915 -10.799783 15.103383 10.677384 20.24713 -1.2367182 5.694162 -3.1099575 0.49517977 31.44285 8.599924 -18.366205 -19.780325 2.08269 5.4196143 -10.517736 -3.1209426 15.066472 7.259029 -7.8263535 1.6202486 8.450599 14.839542 7.272572 27.949783 -0.9756891 -3.5220745 1.7280508 4.3726587 7.130969 12.223486 8.7023735 5.0397415 -11.199937 -0.8147548 6.391922 4.3346972 8.511239 -9.263254 1.7566793 -3.9669127 4.4412365 2.1470556 -10.47 -0.26302058 10.19491 -17.866585 0.22175686 -1.9473321 -5.185798 -5.0012016 19.956064 -6.756307 -7.9690084 15.903213 -12.863426 7.7340984 -34.837788 4.031094 -14.128706 -1.6423696 -8.995865 11.254294 8.837338 7.241649 -7.4977217 -13.368772 6.174575 1.8323076 24.75221 -3.7188659 -14.411823 -4.8949976 -2.5173714 -2.2242622 6.7904687 -7.3216157 5.337293 6.9091873 0.339107 -0.97567904 -5.985535 19.3041 12.439572 3.2390926 -0.19973767 1.590083 5.8398314 -6.5976787 14.528858 -12.259666 -14.70476 -10.595024 8.845188 -10.978669 -3.4729714 -11.249023 14.505921 0.98481464 5.846681 -10.8661175 16.082106 -6.908667 -11.057153 -4.370837 5.5522017 4.0826974 3.6583378 26.054193 -5.0421667 -7.398102 15.32563 -8.837502 -8.466021 1.7686377 -9.972359 -0.121619634 16.692062 11.403735 6.2983394 -9.037669 11.867884 10.447005 16.177433 6.334543 12.859123 -4.164612 12.150209 -10.965255 3.2432873 4.582203 5.9151707 9.386535	1-pentadecanoyl-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are pentadecanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a human metabolite. It derives from an arachidonic acid and a pentadecanoic acid.
56927774	-0.6113618 5.2008777 0.7998026 -5.954278 0.64006555 -6.4041147 -3.9158993 2.6715977 -5.9607544 2.1162198 5.93776 -4.8662744 1.5100186 -1.0643868 0.6801813 -3.260581 -0.8197904 -0.4526841 -6.958008 3.3749032 -6.6918592 -3.1975012 -0.11768002 -7.2389894 -1.8969092 1.1149325 2.7964911 4.419592 -2.9143975 -6.3162003 -0.3885947 -3.853191 -0.41586182 4.8795195 1.3451989 5.4376698 1.4783665 4.482694 -1.4513296 5.9967175 -3.7469327 0.1734698 0.24804792 -1.8765428 -6.6041107 -1.5955783 3.5627155 -0.06748822 -1.5773889 4.299664 6.43321 2.729464 1.2935466 2.5400653 1.270942 -1.9994968 3.1077034 -0.6274066 -1.9595206 -1.2982347 -0.8792128 -2.6199958 4.4078293 4.0766807 -1.4369385 2.7291944 1.6817151 -0.34460828 -0.76252353 1.3939458 -0.91545355 4.6843615 -5.1472297 1.1476319 -2.6346467 -0.010893725 -3.4454608 1.5833485 2.0364268 5.5784707 -3.354171 -3.550959 -0.83059955 3.4730158 1.1820706 -3.5602658 1.3482323 0.91482437 7.013747 -0.29502583 -0.7623876 -2.4622848 -0.6649264 3.997098 0.6745583 2.0150733 0.24024536 -0.039527602 -4.0559707 1.6696523 0.6866781 0.63406056 -3.330172 -2.7564664 0.7423837 -0.60664535 -1.9936562 -1.3246074 -0.34080556 4.301414 -4.129437 -5.6270657 -6.0283504 -0.50168085 3.4321294 -2.1496115 1.9188857 4.200462 0.44527292 4.467706 2.6642468 -0.6593135 -4.2725167 -1.0952837 5.466396 -7.2412715 5.775462 7.021691 0.6074802 2.7061093 7.990793 0.20781669 -7.078647 4.7642193 4.860355 -0.5247243 -3.0673752 -3.1931157 6.0109043 1.1158514 -2.2464132 -1.5608001 0.4961826 4.3089366 9.092416 -8.734649 -0.7281197 3.12764 -5.4423127 1.0643543 4.6824574 -3.2839124 -6.6305513 3.6932883 -1.2397287 -0.6960961 4.193596 2.0353782 4.6013384 -6.1632366 -4.935155 -0.841777 -3.363958 -4.8117833 4.1035376 -3.1717267 9.458054 3.453934 -4.308512 -0.7372551 -1.7971857 3.346755 2.843571 1.2414807 0.7433293 -3.2839336 8.230577 5.07819 -9.274413 -8.086107 5.9845843 -0.4974857 -4.381078 2.6266673 4.8286843 2.5129063 -4.0194607 1.9973719 0.9544962 3.145302 4.985014 3.261145 0.26766178 -3.299847 -2.7895684 -1.0930719 4.4250164 2.3905735 0.2823404 -0.5237596 -1.8102953 -5.6014485 2.4073002 4.73499 -0.28895175 -1.4150294 3.099006 1.0393507 4.476875 3.4028757 0.8150231 1.8466555 1.5681978 -0.5725079 2.4230208 2.814361 -5.6290374 1.3104384 1.8839241 -1.4325905 1.5472094 0.2758751 -4.295408 0.49186015 -8.4601 1.3603567 0.7643395 1.9393637 -3.604796 1.8644927 1.3244122 5.0541406 -3.4667573 -3.0532918 1.2397034 0.6717216 1.1759722 -0.23022805 -0.687819 0.020593405 1.9154453 -0.21423459 0.13258918 -0.699927 1.9095482 -2.0334797 0.69608223 -1.1586726 -4.978767 3.3455539 5.2960825 4.5509377 1.4363889 1.1100612 -3.794787 -0.39806148 5.475559 -2.0590007 1.051331 -2.511218 0.6760887 -3.6279256 -4.213877 -0.045068078 -0.79856956 0.14861411 0.8060456 2.3449445 5.1076026 -0.5816034 0.95327044 -2.3119555 1.3361106 4.7175946 7.5768075 -2.5428317 0.016340643 2.164711 -0.2049848 -0.59631866 -5.47447 -2.2166834 -2.913495 5.4380007 6.0895267 0.65775937 2.6917992 0.45792568 3.8354633 -1.0948043 6.7026324 0.22493556 5.833851 -3.5941114 -0.13043082 -6.6336994 0.35720125 1.0012913 2.6427958 3.5351732	N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-alaninamide is an alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and (R)-2-hydroxy-2-phenylacetic acid. It is a secondary alcohol, a L-alanine derivative and a secondary carboxamide.
9543729	5.271992 11.556743 4.948363 -12.891544 -0.5926152 -9.36307 -8.802225 6.696617 -12.390292 9.663909 16.169552 -11.731532 5.861777 -2.9498568 -0.8353532 -6.8849807 4.333366 12.002349 -18.788336 0.6702194 -4.9937925 -3.2453063 2.057107 -19.928802 -6.413954 10.416158 1.7609048 18.633152 -10.204998 -10.86969 1.6045185 -10.283608 -5.3428497 8.910006 18.670069 11.490963 -5.520585 21.544342 -1.7537524 11.303812 -0.59827113 -16.214827 -2.7581701 -5.8507957 -17.152607 2.437561 -2.9422896 6.5392265 -3.8546746 10.915431 14.320698 8.669856 12.248104 9.931887 6.850702 -12.5603285 0.421592 -0.6694226 0.07241976 -6.8647866 -1.9008094 -18.454206 0.018477567 23.08201 8.075446 2.4293468 1.9078758 -2.28786 9.721327 -9.144317 2.7498055 -2.2234285 -9.100137 7.758865 -4.058395 3.343964 -5.0070615 14.218185 5.920434 4.0575695 -10.675448 -0.49567205 2.2491686 15.766887 4.3315787 -0.3605942 3.1561637 4.419348 22.247948 -14.27112 5.097295 8.411856 12.975296 -3.2770486 -1.2483023 -2.2817512 2.5804658 0.5381917 8.352888 9.792664 9.039194 5.4650126 -9.879585 -2.2405958 -16.385414 9.459715 1.5198759 1.0488874 7.3360114 15.301963 -8.2092705 5.9149127 -18.011679 -5.9299545 -0.13515957 2.2155743 -9.4999275 10.322716 11.885637 16.349771 23.196037 3.7648377 -2.4403033 -0.502579 11.894044 -31.561901 15.391724 23.228622 -2.3679538 16.54507 19.92823 -12.9847145 -8.017088 7.664198 15.285969 -5.7600083 6.3181148 3.938795 23.671894 5.0134764 -10.532898 1.2646207 2.273774 8.012115 18.742735 -29.03648 -7.916808 19.26653 -16.118011 0.80939037 2.037122 -0.91075015 -15.9359255 4.7737846 -6.8767953 5.394525 6.905754 18.204554 28.483753 -4.6784186 -21.108242 6.821637 -7.0535035 -12.258736 15.133052 1.6398662 9.1213045 18.010677 -9.358537 13.510276 6.502739 14.914729 -2.4414427 4.6296625 -3.548749 1.1652626 24.18768 8.292683 -18.944935 -17.406239 1.5812575 3.400676 -8.710724 2.2769654 13.045829 6.868618 -4.8804774 0.2636288 9.054646 14.209675 3.1736703 23.551008 -1.4361587 -2.0036778 2.227988 5.0798798 7.8685274 11.117941 9.778985 4.8131547 -7.754969 0.81126565 5.976636 4.2279153 5.224861 -11.345617 1.4743912 -3.1232476 2.3752232 0.27931166 -8.930538 1.4944853 11.058611 -17.73722 2.9028685 -3.9972644 -5.7236204 -8.109508 16.24412 -6.9339566 -6.835152 15.58251 -11.273214 9.715637 -32.552452 7.283714 -11.9721155 0.09306 -10.595308 11.062766 6.478488 4.087957 -6.4447446 -10.8635235 3.9962869 1.6798902 21.625727 -2.595405 -12.339968 -4.863529 -3.4017756 -3.5339131 5.399327 -4.712506 3.2644515 7.323492 0.5987768 -1.8931098 -7.520661 19.235592 13.714729 -0.37111998 -2.7319067 1.9646808 6.417054 -8.248647 15.019654 -11.038962 -13.330648 -8.181763 5.7690334 -10.551883 -3.1543717 -7.730505 9.1233835 1.4279708 5.1730165 -8.888356 14.813433 -6.310997 -9.409112 -5.8865547 1.4411712 4.8835397 0.5603959 24.185669 -5.407762 -4.4377255 14.370546 -8.027399 -11.337352 4.8940206 -6.667394 -1.1667483 15.438322 11.70153 3.35109 -7.985751 12.68487 12.351459 12.905594 4.1960483 11.685299 -1.881534 8.709157 -9.051272 8.023449 0.30139238 4.403745 7.300067	1,2-dilinoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which both acyl groups are specified as linoleoyl. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a dilinoleoylglycerol. It derives from a linoleic acid. It is an enantiomer of a 2,3-dilinoleoyl-sn-glycerol.
14605574	5.9176917 6.582742 -1.6063496 -1.2584138 -5.3832316 -4.5603313 -4.4346633 -2.7227232 2.556269 5.3123565 5.0373 -3.7292879 -2.2434492 8.778619 -0.46767002 0.8622313 14.153693 -1.5435661 -8.308685 5.4164796 -3.778881 -9.077998 -7.479064 0.53082645 -6.9024315 -0.049484804 -0.55061746 10.380782 1.4511834 -2.5698106 1.4231994 1.2255561 -0.20167562 7.151755 8.850122 -2.0986273 -0.16713962 4.232348 -2.4730554 -0.67381525 -6.4918966 3.318277 11.694327 -3.108428 -2.0623944 -4.3913937 0.25257847 -1.5698498 -3.5779798 1.4529855 7.7961717 -2.6502469 3.0942798 2.1818936 1.5349655 10.357662 -1.1892655 5.8229733 -1.1311132 -0.83753604 7.768659 -5.517879 -4.2414637 12.016711 -3.0778334 -1.623497 5.089914 4.1848593 3.7850544 -1.3119439 -4.419702 1.8488911 -5.807963 -2.3168366 3.3947806 -4.5087223 -0.45761907 10.065772 4.9279895 5.829 -2.9252174 -2.8959808 -0.1631664 8.478202 3.1882281 -6.9303575 3.0579364 -3.4188008 9.953541 -3.312582 2.8855553 -1.5396239 -5.504505 2.2166047 -5.2357593 3.4437044 1.5281556 1.0757018 -5.1181645 -2.138528 4.6534677 -8.590364 -7.9500093 0.5985428 6.827456 5.6648645 -4.7393866 -5.967177 -4.667896 7.866358 -5.737017 3.8272696 5.5021877 0.07406228 6.6991158 -5.773326 -1.8047199 -2.8212214 7.5129724 5.3768334 0.9540974 1.2413657 -5.077125 -3.1969666 7.9870543 -8.853678 8.523737 2.2604306 -2.5257227 6.842432 1.0809579 0.55429864 -10.499205 3.5593839 12.83919 3.8648329 4.8856754 3.045089 8.404934 6.288614 -2.148562 -1.7375678 1.6367884 4.6778326 2.7953343 -5.185349 -6.953775 6.2483134 -4.4787292 -1.7276425 -3.5997188 -0.27709076 -5.920096 3.7375343 4.4487305 -1.3291128 6.4689326 4.481179 3.5929124 -4.142424 -5.310527 1.05914 -3.8168962 -1.9991679 -9.476982 -2.5210526 12.955773 2.3555577 -6.1737275 -5.574709 -2.4690003 3.6323123 3.4165726 -1.2305171 -2.1404636 -3.9168448 0.98416454 4.6270847 -0.5493605 5.5388765 -2.7766829 4.1435194 -6.822813 -0.86531997 4.772439 -0.31770706 -6.301228 1.7663071 5.357542 1.0848775 8.715721 4.335499 3.8986704 -5.159313 1.7132462 0.7326118 9.082801 -0.7383523 1.9990796 4.173798 1.9085153 0.5188559 3.337904 9.033048 2.7230546 2.257508 4.981496 -1.4043623 3.2746959 5.93541 1.336721 0.6048142 -3.3377998 -6.7310567 5.2632995 2.4162834 -1.3560382 -3.8830123 0.13826862 3.4683824 4.992007 -6.133465 -3.5814106 0.08525741 -1.7266706 -7.924116 -2.5269787 -0.05635801 0.7924551 5.191369 0.3177107 1.7710807 4.7465873 -2.3844302 1.3953484 5.063776 2.042361 1.165599 -2.0038927 -8.00368 -3.4736829 -2.6761167 -7.3326387 3.2595265 -5.4606137 -5.209486 0.7303536 4.272722 -4.6927543 -6.6598306 3.719584 2.0176744 -2.598406 2.7931197 0.77239126 8.997996 6.2249556 -4.651516 1.6206417 -0.6029868 -7.688264 -0.32376498 -3.5207133 -0.31056297 -6.0542665 -5.903159 2.7917087 -1.7253679 4.424705 -2.31779 -0.3355531 -0.043599643 -2.142527 8.269615 6.1515713 -1.487896 -1.8192914 2.6205337 -3.7761455 -5.0010567 -11.5803585 -4.398028 -2.2888734 1.9506335 -0.836111 -6.3321214 -11.01953 -1.1592636 7.1174965 1.8553908 4.6390896 -3.8870003 13.302462 3.9131684 -2.6085799 -12.39279 3.663606 -4.5553718 2.1989331 8.252496	3beta-fluoro-gibberellin A9 is a halo-gibberellin that is gibberellin A9 carrying a fluoro substituent at position 3beta (2beta using gibbane skeletal numbering). It derives from a gibberellin A9.
129626666	7.723568 11.241329 2.939862 -8.042453 -5.4861765 -9.481242 -8.873829 3.5352674 -12.028062 9.347512 16.159191 -7.025569 7.168604 4.020905 3.2454026 -7.2008123 7.201438 5.000858 -17.156076 5.9123363 -4.077246 -7.3053346 -2.626786 -9.716787 -8.818252 4.6517158 8.739717 14.079473 -6.0246806 -9.767769 -1.9459481 -6.0891814 -4.9850945 5.9203 16.78952 8.617573 1.6448652 5.4555697 1.0129586 6.041615 1.2780466 -5.7508187 -0.41774952 -0.43182594 -6.7882185 6.569623 -0.68567425 0.8071515 -4.938365 0.61674976 9.784869 6.465767 4.7293763 6.2033954 0.821548 -3.2260644 -3.1048717 2.0954835 1.8537202 -5.7103786 1.5023096 -6.7032533 -1.858914 9.046085 1.4338437 1.223974 5.4146585 0.5895397 6.092651 -11.037433 9.157206 0.9485142 -7.739468 -0.8211781 -3.697791 2.1283097 -8.299385 7.7096224 3.706357 6.1337314 -4.347214 0.07285856 1.5530212 11.424923 2.657525 -2.7004964 -5.826767 -1.3745154 10.147882 -4.785523 3.8371878 2.3099117 7.3772206 -0.6552223 -3.0704396 3.076852 -1.6529661 0.36131936 -3.6599321 2.1922646 5.963938 -1.3517425 -6.8472443 -3.7313285 -5.231547 4.8950152 -3.5895312 1.4113864 4.3561087 4.5848074 -4.7025657 -2.46469 -13.472126 -6.886966 -0.30577973 0.77605337 -9.333971 8.963706 6.1668167 10.701514 13.482994 -2.5559802 5.9662147 2.1617424 9.36455 -17.73417 10.892286 12.898907 -5.4711137 8.386675 9.3357525 -4.7661557 -6.464846 3.487583 8.757688 -6.626277 1.7922794 -1.436727 14.381712 5.0461726 -0.78536004 0.4906496 4.1066847 6.6462193 9.196888 -16.740126 -4.130296 7.776811 -5.437466 -3.6791089 -3.6510477 -2.394705 -11.381914 3.050692 2.889094 -3.0069659 -1.7939036 8.933269 14.121842 -2.731479 -12.481604 9.776341 2.1624699 -5.9281206 9.938836 -0.23400661 3.4998004 11.396517 -3.2118542 4.70227 -2.7127528 12.715718 -1.1150427 4.0708504 -3.6886342 4.39478 13.481542 4.7935786 -3.665208 -5.3133945 4.0519805 1.4241763 -10.564414 -1.0232844 5.302181 2.228117 -7.6290503 -1.153608 1.5060639 6.2961464 4.762258 12.688407 3.4061341 -4.676867 5.530485 8.066186 10.298272 1.712574 6.1129656 2.0543268 3.0408912 3.4174798 1.9038514 -0.9059851 3.0778313 -4.717358 1.7735336 -7.213448 6.705358 -3.7851996 -0.08177444 3.706628 8.760038 -6.4538536 6.3333097 -4.1194515 1.2724668 -8.403628 6.152744 -2.9526715 -1.7640992 10.926102 -5.8986573 3.728324 -13.84574 5.4828 -7.6172433 -0.078249335 -4.21212 6.1615095 4.875642 3.450738 1.3203039 -4.5414724 4.793567 -4.9061503 4.699164 -6.9971423 -7.7614374 -11.498301 -4.464584 -2.1526222 0.9185167 -6.323954 1.3017095 7.3524923 -5.703603 1.310319 -4.754592 10.015647 9.199875 4.1034255 0.48795033 3.1877925 2.3601868 -6.7936506 11.216796 0.3103249 -9.1607 -6.6279655 6.579971 -7.8509064 -4.483696 -4.6099157 -0.13036543 5.568042 11.908959 -1.2921872 9.187904 -3.4313505 -4.1305285 -2.636414 0.7296376 3.1732266 -0.2741102 12.329806 0.6939503 4.4732375 5.529989 -4.280276 -9.74638 10.28142 -4.7076178 3.911927 8.188634 6.975322 0.60319436 -1.7116257 8.770904 8.426831 6.96231 3.2695181 3.2680144 -2.7251866 0.5963677 -0.62105274 -1.208019 4.217731 4.423035 2.829617	7-oxoresolvin D2(1-) is a docosanoid anion that is the conjugate base of 7-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a 7-oxoresolvin D2.
132282546	8.553701 25.00718 5.2698507 -3.081116 9.7428055 -31.85421 -8.315842 18.864487 17.447714 11.88738 15.122414 -18.997437 -9.264138 19.785824 9.744943 -7.70724 3.4337149 -3.1205096 -37.105755 13.662595 -21.491846 -16.366852 -26.706514 -7.016814 -19.460627 3.3112524 -6.153799 14.2151985 -1.8108418 -16.260103 2.5306516 3.0980113 4.4678764 8.299967 25.583212 0.64833707 3.8069334 16.421124 4.557652 -7.5495515 -17.175505 4.3633785 -5.7993755 -8.077748 -14.127301 1.6851444 8.354409 0.12296396 -0.45400667 6.4988675 23.136106 -7.773714 14.159878 9.884969 19.435 -7.5387053 -3.1129477 -6.0210295 -15.671437 -11.998346 4.899582 -9.166781 6.880428 7.468015 -6.587135 0.33759946 5.3481917 2.3831005 5.220984 1.0883173 0.97770596 3.6829083 -19.895954 4.8279686 -2.3862953 2.9924989 -21.97005 14.258112 5.632641 6.641482 -4.1318865 -11.95797 0.690142 5.729784 -2.592102 1.3379959 20.29592 7.5607862 13.358683 -12.607525 -4.8958807 -5.7943864 5.132039 -4.766002 -10.841835 -0.58752835 16.601986 -2.4727643 4.6565886 -2.2586899 9.286273 5.20565 -17.49597 0.81997144 3.8153083 -4.301758 8.43064 -4.193296 8.209576 18.476421 -17.087086 -1.3427157 -5.267455 -5.141646 26.451477 -1.3391855 -1.6153656 -1.6691146 23.69863 10.964482 23.722818 -4.004332 -35.56722 1.2736123 16.112907 -23.747942 35.001125 15.332871 -3.5444689 19.137014 6.377614 5.105595 -20.188545 20.989313 33.99506 6.030274 14.646311 -4.240509 24.222792 20.465876 3.810999 -6.0562005 4.981101 14.672972 29.186552 -14.431791 -4.100151 32.09756 -25.678009 2.1570935 21.121471 3.401582 -30.948645 -3.8119967 -3.5832083 6.93353 23.644115 21.171217 21.230387 -9.572494 -8.874137 1.3236604 -26.587261 -7.331339 7.5950327 -18.214483 37.84538 9.0019655 -14.082337 -3.3858342 10.258538 5.236321 18.516266 -13.398852 2.4472914 -5.7556443 15.630866 2.2228885 14.660047 3.605963 -6.951592 2.6557174 -3.5449176 -11.024033 12.807522 -5.259969 0.5063666 -6.121416 0.3008498 -8.851965 20.075068 7.259008 0.80972254 -0.10371493 -11.205489 3.4762099 -2.8768017 -10.676138 -6.8690205 -2.7626495 -4.0530376 -11.034461 13.206593 20.542856 9.784984 8.24101 1.3878298 -8.899302 15.642709 17.41327 2.5541892 3.5213797 -3.8032746 13.591892 -6.556159 14.094402 5.81304 11.394941 10.190156 -4.4567137 -4.1262774 -26.684032 -8.74073 5.187658 -10.9700575 -17.544214 -3.4020727 -9.814286 6.7018366 -8.433978 -3.7289386 14.203924 1.18344 -1.8097756 -1.3772719 0.95720005 19.579556 -5.564074 -3.4246202 -6.872054 4.670171 -9.8092985 -7.0556536 -5.4241986 15.051816 -0.44225848 2.3364751 -6.9065065 0.15669326 -7.2116385 9.225082 8.666924 8.954938 -0.3447609 2.8404167 16.017218 -3.9174387 -25.988262 -8.196824 -4.7363963 -6.6073565 -4.5787835 2.0769227 3.0697308 5.1505976 -7.2339716 0.13855833 5.2027454 2.088424 -0.079545796 1.6946692 11.17311 13.940716 -7.2198315 29.136753 6.3629746 7.4907618 -16.487537 -0.097886905 8.737662 10.456992 -13.876549 -7.4803233 -1.059794 9.554046 -18.121525 -0.9313762 -14.358566 3.9958792 -8.968771 11.364323 0.26827288 14.798514 -9.913149 5.8306503 -13.066974 -9.194544 6.9085293 1.3292373 7.1851277	5'-triphosphoadenylyl-(2'->5')-adenosine(5-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and triphosphate OH groups of 5'-triphosphoadenylyl-(2'->5')-adenosine. Major microspecies at pH 7.3. It is a conjugate base of a 5'-triphosphoadenylyl-(2'->5')-adenosine.
25137878	1.3543878 6.849643 -2.4452074 -3.3324783 7.256867 -8.58246 -10.190505 4.6831527 -9.055521 5.0915537 11.260202 -9.847321 2.7580554 16.888342 7.021587 -7.279131 2.197202 2.9208508 -14.134949 5.109117 -3.5986655 -3.8839197 -3.126471 -6.0524926 -1.9382311 2.865996 -1.8460315 11.753063 -2.7807071 -10.848653 -2.3586237 -4.7331533 2.6342216 1.34816 4.211019 6.709358 3.8030863 6.5760117 0.5150091 0.22558627 -2.969869 -0.527621 2.5706882 -2.5376751 -6.219108 2.0140178 10.191546 -6.012975 1.1949983 -4.730516 7.608865 -1.6770256 6.189106 1.2247026 -2.9990516 -4.242767 -6.4943066 -4.8352365 -4.445771 -3.4255242 2.0894668 -1.0373117 -1.5339025 2.8509307 -0.5252662 5.3561525 -3.8528147 -1.5796645 -3.2432418 -3.2175195 2.021775 -0.74166167 -2.3425953 0.5019279 -0.10993282 -0.9506234 -9.006398 9.585129 7.511861 10.748479 4.9784846 -1.9608654 1.0851159 4.7454576 -4.267741 0.07047759 1.1768262 -5.084136 10.882384 -2.757467 -3.046895 -6.590421 5.5761576 -2.3393803 -1.0146626 3.9602087 -0.49969548 1.58832 -8.013789 3.4241385 -2.417278 -4.4555974 -4.3257594 1.0240501 -3.1262207 5.1278353 2.4191005 -6.48256 6.3862443 5.243434 -4.4081078 -2.0763116 -11.140133 -8.43906 9.046443 1.6371341 2.4348066 3.9360795 2.289916 11.502879 8.089064 -4.045483 -3.1816375 3.1377683 10.428239 -20.052776 9.980871 10.279777 0.98741114 6.1771336 7.0004296 -4.4146624 -9.132131 0.99569213 9.378107 6.1658564 -0.67971504 -7.7759194 4.234235 7.295474 -4.0827975 5.6255555 6.4276733 3.8812788 15.46361 -8.184466 -3.5704808 5.7323585 -8.271214 -0.79093605 11.673107 -9.141463 -18.5882 3.063901 -4.113197 -0.75290036 -1.7402984 1.9604154 8.5425005 -8.174196 0.09033903 6.1374435 -5.7815585 -5.7856603 10.182434 -1.1451081 10.166723 9.230253 -0.7537582 -0.77626795 3.4423363 5.648075 6.975211 3.2091238 4.0108967 -0.13251263 10.550359 -1.4686532 -9.8051405 -0.75869477 9.489921 1.0642192 -9.315516 -11.876752 6.0273094 -0.3558966 -14.821905 4.247242 -4.6909943 0.46340108 15.790596 2.7133892 -0.95370114 -3.1923785 -2.22445 -1.2491372 3.431683 0.7260737 2.071415 1.791938 5.198558 -11.542509 0.36478472 -1.1145997 4.448384 2.2958274 2.084261 -9.0470495 9.865495 -0.33364874 -2.5814044 9.261215 4.2069316 0.61923325 3.9896393 1.723641 0.25659147 2.653354 -0.28954834 -5.2428613 4.311945 -5.809224 -8.5670185 -6.7104826 -8.605699 -1.4088796 1.6634858 -5.955724 5.5879416 -1.4964821 7.2273684 10.021817 6.027426 -3.6174335 -0.1655488 -3.6153712 -2.6733837 -1.2524049 -4.241145 -4.1012115 -3.0257235 -9.734754 -5.839864 -0.5510442 -0.67075866 2.131653 4.453671 1.3478103 -6.1093416 4.6104593 2.1863494 14.3811245 7.603946 -1.3529497 -3.0731068 -1.9143257 6.514514 -1.9085186 -5.2485476 -14.074734 2.8020997 -6.4913497 -10.061915 -0.020152621 -3.7838206 1.2927923 0.66932255 0.9718671 3.4316957 5.370573 0.28483936 -4.520626 4.7843266 13.178192 7.491135 -0.4416173 3.4558253 9.908557 0.4232692 -5.662214 -9.606806 -4.835285 -7.1822104 8.853879 4.405994 0.019452907 7.153013 -0.96017355 5.124794 2.8593595 4.404012 6.187846 7.4637637 -3.5081325 7.4537106 -5.398436 -0.859164 6.7627687 4.340469 4.610179	Yo-Pro-3(2+) is an unsymmetrical cationic C3 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a quinolinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.
440343	-0.7986404 2.8037283 -1.8563144 -2.2635574 1.4552526 -4.481706 -0.90115803 2.4670765 -1.693712 1.010073 3.6804078 -5.03603 1.2103537 3.9119003 2.2853496 -1.5567443 0.24272034 -0.22097768 -7.007022 3.6017733 -2.6942286 -4.175076 -1.6394384 -3.47016 0.2975858 1.3760736 -0.87175727 2.1552112 -1.3229177 -3.9206126 -0.46807352 -1.4299835 2.9288077 2.1521478 1.3626568 1.8749774 -0.25217476 2.142647 1.5787767 0.9970604 -2.2294269 0.79695773 -0.29594702 -1.5743345 -2.412817 1.1187828 2.8954287 -1.4241018 -1.0546427 1.6024837 3.4195504 0.028976753 0.6058034 1.9659835 0.30563092 1.1653082 -3.4674344 -1.3802035 -1.1744292 -1.3062099 -0.7958614 -2.7942486 1.3275981 2.3379874 -2.8978238 2.0957203 -0.03823402 0.5497825 -2.80205 2.4535873 2.0408936 1.2070832 -2.3058243 -0.9159429 -2.4618218 -2.0067272 -4.271521 2.7743926 1.9076295 4.2446995 -0.313739 -2.8495636 -0.58088714 0.9860888 0.21471918 -1.4221972 -0.44111344 0.33554178 4.305184 -0.63270575 -1.424124 -3.0122132 0.38721487 1.3044549 0.45497382 1.5764056 0.84820735 -0.62788606 -4.215486 0.2529129 1.989523 -1.8747597 -3.4048004 -1.1422842 0.9269475 -0.5403681 -0.14754121 -0.85189474 0.26804268 -0.032245994 -1.1788113 -1.1456506 -3.068478 -0.7886074 2.995541 -0.7415947 2.804522 -0.046952948 1.3806639 4.516285 2.200061 -0.9996585 -4.3399 -0.47647625 2.7208457 -4.4000773 4.135384 3.9541807 -1.0059028 0.38077894 3.0312164 0.80069935 -4.103223 0.44980973 6.32497 3.2414727 -1.1027325 -2.425213 5.760403 1.8269295 -1.4265394 1.7342298 2.1201217 2.4064279 7.4770403 -5.018993 -2.4206934 2.3204675 -2.7210517 1.3511941 4.9005365 -1.809617 -7.317182 1.3649005 -1.811532 2.6716156 4.397771 1.6326648 1.7920725 -3.4668145 -1.6058277 0.77541363 -1.002232 -1.6478803 3.1920729 -3.631072 8.858873 2.3042831 -0.9710813 -0.6565119 0.37355784 1.1817007 3.625357 0.12159723 0.9478813 0.05304373 5.6030264 1.145428 -3.8972096 -1.5438365 3.039935 -2.4816194 -6.339155 -3.17823 3.6439915 -0.28070956 -4.272486 0.07799922 0.20526014 1.0470852 6.4510384 2.4602108 1.4804188 -1.1338632 -3.3295197 0.6375323 2.2988446 -0.1715288 0.58039033 -1.9064702 -0.6692368 -4.8237886 1.9252875 1.6894233 0.3946768 -0.47270322 1.2236558 -1.410012 3.7882264 1.3971968 -0.07857037 2.9447525 0.49615988 0.30847967 2.542469 0.9559351 -2.5820518 1.9061704 2.819412 -1.7562793 1.1271924 -1.7130674 -3.0522313 0.88676345 -5.169502 -1.0998188 -1.1909662 -0.33815262 -0.40004784 -0.43960217 2.3920002 4.493314 -0.42190063 -1.2377766 -1.2532578 -0.57513165 -0.7939466 0.13654333 -1.5918841 -1.8867615 0.5848694 -3.542841 -2.8776238 0.23697874 1.0782655 -1.7162986 0.8932835 -1.1114203 -1.6398832 1.1045811 1.8831055 4.668619 1.0434117 2.049499 -0.7308071 0.57319295 1.8493419 -4.5829167 -0.15441155 -1.9832038 -0.59421754 -3.7973268 -2.9863937 0.31594983 -0.7362851 -0.20625292 1.7270706 2.2091742 1.8426266 0.14290552 0.00031496584 0.35568288 2.198372 5.803875 3.1484687 -0.4829251 1.5464299 2.2123165 0.16040257 -1.0380042 -2.9646275 -2.9110405 -1.6183453 1.9280987 4.415324 -3.1042356 2.2273095 0.16684541 2.3777616 0.90953517 3.6508934 -0.63916343 3.199824 -1.2942541 1.3744066 -3.4999673 0.9244275 -0.37102222 3.9272113 1.460153	3-(3,4-dihydroxypyridinium-1-yl)-L-alanine is a pyridinium ion that is L-alanine in which a methyl hydrogen is replaced by a 3,4-dioxidopyridinium-1-yl group. It is a conjugate acid of a 3-(3,4-dioxidopyridinium-1-yl)-L-alanine(1-) and a 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine zwitterion.
6857435	-0.72132826 1.8367976 0.45250934 -3.358339 -2.1015875 -4.5948815 0.25242335 2.2095227 -1.5040594 2.3824675 2.9995024 -2.5301397 0.49362072 -0.9110498 -0.79246974 -2.815097 0.21684241 -0.11575703 -3.357002 1.0132071 -3.1191037 -3.751906 -2.7962165 -3.1714036 -1.9864843 0.9422443 2.80919 3.1992733 -1.1232573 -4.058169 -0.7943736 -3.1740015 0.23231861 2.784752 3.5279398 3.237139 -0.005402349 2.4227812 0.5220275 4.520648 -0.26093566 -1.2932589 -0.13288362 -0.3907466 -3.6235948 1.7237884 0.38558888 1.1851239 -2.0005653 2.9672809 4.0099883 0.2580071 2.2713552 2.4021926 3.4761903 -0.5576301 0.7120805 0.18189356 -0.7337223 -0.36500832 0.617802 -1.0511458 1.9296559 1.8592792 -2.8662403 3.1379933 2.6360314 0.6590271 2.0634987 -1.582544 1.757071 2.310766 -4.135504 0.12517966 -2.8489106 -0.08844952 -3.2545073 -0.21188633 0.51076436 2.115264 -4.571415 -3.0736501 -1.0412652 2.067532 1.9929996 -2.0957937 -0.029158086 1.9634848 1.4261743 0.45650512 -0.5100844 1.7502779 0.4397417 2.0248525 -1.6605222 0.14311732 1.4202179 -1.0783452 -1.141281 -0.4716543 1.9308318 0.52259076 -2.9010818 -2.5951467 -1.7008773 -0.9727206 -1.8131545 -0.8628213 0.8271554 2.723596 -3.59269 -1.6026248 -3.8541148 0.4268968 1.0833653 -1.3423451 0.97346187 2.3225124 1.9764527 3.5142002 2.8612392 0.097698 -0.5511626 -1.218019 1.6864586 -4.650506 5.421668 5.553734 -1.4507273 1.5211275 4.3136926 0.63434374 -4.1803675 3.371535 2.6345353 -0.6325755 0.006892289 -1.0119519 7.4201264 1.0556791 -0.6010194 -1.1781576 0.7055978 4.3695693 4.122281 -5.1332335 -0.21148436 2.8578417 -2.853938 -0.6101412 -0.038752407 0.06462565 -4.2644486 0.42680505 0.93761563 -0.636241 3.6763206 1.0281541 4.5327873 -1.056185 -6.1180873 2.2633882 -1.2375734 -3.502009 1.5381379 -3.4142883 3.0526428 2.8878002 -4.012391 1.0879782 0.49706078 3.7050867 0.58434004 0.9383381 -0.3196873 -2.0244598 5.5437126 4.614424 -3.0967011 -5.669861 2.7260456 -0.42883524 -2.6594722 2.1416445 1.5049822 0.39616132 -2.3036473 0.9935279 1.7689058 1.9904963 3.325992 4.602268 1.4379686 -1.3608156 -1.5237266 1.2425287 2.1609557 1.6641952 1.0641091 -0.2017707 -3.5781405 -1.1369997 1.4516774 2.866641 -0.35384578 -0.77275723 2.443779 1.6790731 2.1706223 1.9057243 -0.77803683 0.22308752 0.6155147 -2.152539 1.5449965 -0.044898048 -2.3943176 -1.2530625 1.9917842 0.29179332 -0.16314077 3.17726 -3.2344778 2.017739 -4.253967 0.87840897 -0.93270874 1.1220534 -3.3278184 2.2706604 -0.5008246 0.6928826 -3.1220655 -1.3894283 1.9828131 0.4841728 2.3344853 -1.8176274 -1.5918026 -0.3326661 1.5318265 0.81335974 -0.37980467 -1.7890277 1.1431272 -1.1304302 -0.58118373 1.0248582 -2.37016 2.195164 3.56819 1.4787617 0.41570896 2.9871612 -0.9727863 -1.0005492 4.012114 -2.3884022 0.9845687 -0.42883748 1.1262954 -3.0598977 -0.6713146 -1.0182023 -0.24988426 1.5069299 1.597198 1.661722 4.0879183 -1.7943691 -1.5549406 -0.18478417 2.0655162 3.4108472 2.6787763 0.61800545 0.9164238 0.41145316 -0.15263191 -0.61270744 -4.0767593 1.0674542 -1.1494175 0.32221222 3.7674313 -0.5492569 0.30822635 -0.35315827 2.8416786 1.172093 5.420863 -0.2814761 2.8950777 -2.030566 -1.1235083 -2.6726346 -0.3121306 0.09783175 3.3193657 0.76090145	2-acetamido-5-oxopentanoate is an alpha-amino-acid anion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-acetamido-5-oxopentanoic acid.
132282469	7.034482 22.955627 5.3637824 -9.879952 8.4697695 -30.682428 -3.493843 18.19671 7.1662807 15.589861 15.676616 -18.007755 -4.2706084 10.003932 6.0221105 -8.575321 8.682175 0.7881056 -44.722942 16.726294 -24.067682 -24.777136 -22.147854 -24.498411 -20.470348 12.715479 4.272071 24.622938 -9.454441 -16.906912 1.4546658 -2.4753933 4.4874806 20.856028 27.954027 10.47835 -0.9835955 30.331913 -2.421341 5.829917 -17.963243 -3.2438073 -4.458525 -8.001831 -24.585419 -1.4882519 5.6430097 2.9918573 -2.0762382 19.387342 25.050129 -0.77816886 17.94027 12.590743 24.781134 -8.712574 2.1411803 1.7183512 -8.148182 -14.341583 3.8208284 -19.431376 11.514559 26.101004 -2.5452647 -2.4732316 5.431653 2.6794715 7.0969205 -0.32016748 -0.07243438 8.000053 -26.071589 15.260517 -0.8122362 0.97712845 -22.830818 16.48111 5.8605595 8.390452 -16.572302 -12.790773 -0.78837883 13.164171 4.8990245 -4.263599 16.671913 7.9855723 25.47527 -15.266781 -3.5682669 2.4481678 11.248411 3.131145 -6.52367 -2.9636383 17.021627 -3.3925114 9.882484 6.3064733 16.088846 11.282438 -17.483812 -2.8327584 -2.0598805 3.1894286 1.5725448 0.031434953 9.50243 29.447508 -22.879755 1.1773226 -13.734749 -3.1375856 19.629786 -7.0788493 -4.343377 5.0964823 19.264956 20.335058 25.607063 2.4630723 -33.471596 -2.122893 14.84379 -36.262367 36.32359 21.527714 -7.5937138 25.820274 18.997593 -3.091727 -24.163916 26.150173 36.33643 0.51707673 13.072201 2.2435558 37.225605 20.14777 -8.176601 -4.253177 5.087487 20.189138 38.57116 -31.916067 -13.453929 38.1843 -32.82386 5.9026423 21.576471 2.1540205 -28.592117 6.1070833 -12.578048 10.53053 29.011318 29.70973 37.293537 -14.159099 -25.185656 2.022988 -28.791626 -13.492638 13.28023 -10.036039 40.668163 20.554594 -21.129929 1.7688104 12.062852 19.518112 12.757058 -7.247557 -0.8403292 -7.292149 35.898632 15.303245 -10.98824 -11.451397 -0.29302785 -1.4233847 -12.689576 -0.7733071 20.170504 3.8047688 -2.3614216 -6.9833183 6.4133596 3.5703597 19.337414 20.729763 2.1582623 -4.580281 -4.9784107 10.84952 2.7066576 1.5550086 1.8123544 0.3689248 -12.302206 -10.895096 16.818325 22.037756 6.152021 -2.5494604 1.4905503 -3.6644177 10.278225 15.26754 3.2031395 2.8408887 0.2546605 -4.2600446 -0.2428999 14.691955 -10.132557 7.736293 17.591217 -5.379097 -6.0531235 -6.2980137 -11.054447 12.949028 -28.16386 -11.8951435 -12.080631 2.625893 -0.59695494 3.2548664 -0.2057418 13.567007 -9.487574 -6.938598 -2.5206876 2.8566842 28.211296 -2.7427535 -9.434924 -6.483651 4.1362886 -2.9157953 -0.3443582 -6.327041 16.517935 0.7433437 3.8578184 -12.272846 -6.0323133 1.2176698 18.866703 7.8036633 2.9625614 3.9251049 -0.008903742 9.1648 8.300559 -30.144737 -11.675717 -4.1416984 -6.323466 -13.800323 -4.6519713 -5.3605533 10.4071 -6.3891773 10.678772 -1.7259977 15.583683 -8.533552 -4.3553863 4.0636253 14.105432 -2.2685912 26.369913 16.264359 -6.8884096 -19.148489 5.1687803 0.82890326 -1.1847589 -9.557349 -8.671824 -1.3431118 18.572958 -11.764334 -1.8275481 -8.067221 16.767574 -1.1652807 18.235168 -5.869395 23.858582 -5.552794 5.6234574 -26.148182 1.5000283 6.390859 11.115225 12.11458	Oscr#28-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#28. It derives from an oscr#28. It is a conjugate acid of an oscr#28-CoA(4-).
86583366	-5.8589177 8.371979 -10.763864 1.5171863 -1.9153435 -11.90209 -8.598216 0.98419714 -0.24912387 4.459921 2.0596578 -9.7675295 -1.5795981 21.043219 3.6628788 -0.25655335 9.886971 3.575122 -20.618698 8.552573 -10.804052 -12.012728 -4.57257 -7.799699 -3.3734577 1.8751068 -2.4062443 15.517575 -4.021155 -8.313732 -1.5868937 -5.856194 6.940923 9.478206 9.1341915 5.454123 0.67150354 0.7596352 -8.353639 -1.5681171 -1.1625022 5.7080197 3.7894301 -8.6501 -4.3347144 -10.067697 9.728195 -1.4002987 5.175255 9.454765 8.28736 -4.410826 9.238703 3.6972537 -0.64655316 1.5971476 -6.708674 -4.968781 -8.100544 1.3041596 -1.3915366 2.2859457 -2.7635627 8.528 -4.03582 -0.910053 3.206816 12.888408 0.2539326 -0.1527436 -0.81431705 6.4198895 -8.221403 -4.3165174 3.0370796 -9.032673 -11.589468 17.306896 13.87835 14.915246 1.2854525 -6.4981976 5.3750257 7.412924 -1.2891936 -3.0633984 7.0580688 -6.850678 17.041725 -10.525399 -3.188615 -6.4522142 0.9641221 2.590291 -5.9208713 10.100061 -1.7514538 4.9695954 -5.8282924 -2.8307328 -1.7711626 -13.398132 -15.609803 -2.0109131 16.421986 3.6581318 1.5533073 -9.585273 -2.5164793 8.774227 -7.8519835 -8.214435 -9.604649 -6.9951434 16.957167 -9.948682 8.618557 0.3160872 7.104058 11.606072 4.492754 -1.5275718 -12.460842 -5.141679 17.636517 -17.988945 19.419739 6.475978 -2.561087 11.942819 11.914977 -2.9876282 -17.65817 9.088641 22.302162 7.0722136 3.5496418 -1.6232278 7.0883985 17.19732 -4.168101 -4.811536 -2.871382 9.372051 16.851725 -4.811865 -4.0886254 9.123024 -14.914595 0.4330716 10.054083 -5.432435 -29.855402 3.8325412 -2.9409788 -6.292331 16.450935 1.388937 4.1571937 -16.778408 -6.7461348 4.90737 -14.987163 -5.7403684 5.339957 -6.4501905 21.33005 11.926458 -9.485555 -10.461525 -1.7025967 8.692558 11.555359 -2.2109358 0.49625045 -10.108135 4.86429 8.983072 -5.6422486 6.111171 6.460978 -0.110853046 -11.053265 -8.172246 8.882852 -10.804797 -10.008314 9.677774 3.463047 -0.33664015 13.383578 3.8062882 2.6019197 -2.171581 -6.508553 0.92559624 5.8263187 -3.1797006 -1.8532882 2.0570397 3.6287515 -17.958427 7.228536 10.402933 3.1689901 6.3063345 0.8439081 -8.116202 6.446278 2.8811252 3.67638 8.975242 5.037104 -1.0035701 7.040317 6.23822 1.9568189 2.179869 -8.068837 -6.1065025 6.4461308 -20.065466 -7.895371 -3.803515 -14.715481 -7.5444174 4.050961 -8.601575 0.18319625 -6.879171 4.9232674 10.111964 9.103504 -2.6408997 -3.7164762 -2.4245012 2.9442759 0.36303934 -0.26455694 -4.4201856 -0.2021465 -12.176206 -9.2084465 1.8277075 -1.0262489 -5.8777575 6.529945 0.9585225 -3.1523948 -2.9016602 11.330917 12.036764 -1.1726087 4.3366184 -6.998078 3.638552 11.564598 -11.396603 0.2538201 -6.16919 -6.6678824 -4.5113997 -17.069601 1.3680902 -16.847763 -0.5600329 -0.46478742 0.7773551 5.451187 8.520123 4.9417453 -9.340688 -1.8311795 13.672981 12.822976 -10.180718 5.06367 7.714767 -2.887926 -6.685295 -22.855309 -10.106217 -9.104734 13.836422 7.5971465 -10.79067 -2.5490363 0.08015609 17.1979 1.9640319 -2.5023253 -4.385089 19.15647 -6.202812 -0.10292268 -11.395306 6.287192 -3.327988 -2.1162503 7.7442727	Chondramide D is a chondramide that is chondramide C in which the hydrogen at position 2 of the indole moiety is replaced by a chlorine. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, a member of indoles and a member of phenols. It derives from a chondramide C.
52952430	6.2034726 5.5770397 0.7013439 -3.9570298 -6.617991 -6.5645227 -3.622929 -2.1201425 6.6238484 10.433282 10.397281 -9.647048 -5.181365 16.119093 5.7240334 1.7790617 18.347538 -5.4020944 -14.925299 7.5022964 -4.354727 -20.050184 -11.590185 1.3305002 -11.429726 5.146249 0.012719601 17.433973 -0.1989966 -10.121608 3.4015584 1.5051352 -1.4537681 8.837 16.06958 -0.3650514 -2.8578787 8.50347 -7.2726 0.29453844 -10.837761 6.3585134 19.979074 -5.0171227 -3.980574 -0.68891394 -0.017229892 1.1901387 -3.9310398 7.909072 8.031197 -9.6733465 6.348718 0.14459881 4.185677 13.8301525 -1.9997703 14.414495 -1.5131956 -1.4790035 11.53182 -10.045213 -3.4717035 19.722124 -7.0476713 -5.9294534 3.198981 5.060992 1.6159385 -7.5515594 -7.6000967 1.6685108 -12.488967 -1.845613 7.245027 -5.764638 -0.65264916 15.334779 4.229409 6.5930305 -5.0751133 -3.97085 -1.6908449 9.628621 4.0261674 -6.188613 5.0446596 -6.0574875 13.906918 -3.033371 6.210538 -1.7221586 -5.5110593 3.6997917 -0.26957816 7.5187516 1.4175235 6.2097616 -9.455212 -5.2124033 3.830686 -12.748852 -8.819846 1.9697146 8.095235 9.05278 -8.644934 -11.744908 -3.8711731 12.323986 -11.63473 8.538316 4.8206234 -2.651653 12.9973345 -8.980458 0.042528786 -2.1366663 8.394794 12.430588 4.784136 6.4994917 -7.5489035 -3.7166564 12.748366 -16.904165 11.533766 4.6176667 -6.1806707 11.179714 -0.68622124 2.9666805 -15.407271 4.326336 16.1178 7.939564 4.8475018 1.9512242 17.771856 11.75648 -9.582185 1.6541681 3.1629853 5.596525 5.9730196 -12.5981045 -12.168097 7.9419045 -6.5502357 0.31136268 -5.91489 -1.1845217 -11.147668 4.268082 7.3376565 0.34728634 10.205456 8.348604 13.5356245 -6.840246 -7.251086 2.9439526 -8.0776825 -3.8864367 -15.127514 1.5822666 17.119576 4.053296 -10.71832 -5.338026 5.607033 10.875015 1.3579646 0.32751 -4.2390904 -3.8427293 1.2269535 10.009431 -4.3477955 2.556884 -9.055449 4.2507286 -12.8330965 0.5470971 8.081865 -0.33111793 -7.9401684 1.5986127 2.0629435 0.13796602 12.487172 7.7605853 6.0317507 -7.7852983 7.136984 2.4210467 11.341664 -2.213433 2.8080647 3.451146 4.0888834 4.0324063 8.001342 13.465123 4.7427797 4.4213724 8.911233 -1.0765567 5.172723 9.128773 2.1528783 -0.8110576 -11.000735 -10.486763 4.237134 2.1649847 -0.5025209 -2.5141797 3.940148 3.458732 6.4362755 -6.870141 -7.437204 1.7857839 -1.174241 -14.366628 -5.3298526 5.832048 4.1317883 8.764372 -0.66389954 1.9461563 4.57421 -5.3202953 1.0233293 3.34522 6.455511 -0.5467151 -7.170211 -15.587808 -6.7982726 1.9620762 -8.082113 3.5385005 -5.59285 -3.2905414 -2.4559314 7.580773 -5.331146 -7.97919 2.3247046 2.503248 -6.5217366 2.5486784 2.8635633 12.239942 5.9651127 -7.60983 2.3266573 1.1047006 -13.657495 0.66522163 -7.0355167 0.46090978 -4.010795 -7.109995 5.9631286 -1.0946221 7.175334 -6.261709 1.7764679 -0.15292493 -5.404357 14.625886 10.198917 2.3525531 -3.5311015 3.1042142 -2.4603903 -5.596313 -13.160917 -4.8444004 -0.45766148 0.074156374 0.7179084 -9.094638 -15.1165285 0.20753756 13.715105 6.4721475 7.9625044 -5.1439466 21.509296 6.6935444 -7.3517427 -20.089657 1.8099254 -5.5295 6.5401063 9.100243	Rel-2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3, 19 and 23 respectively. It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a tetrol. It derives from a hydride of an oleanane.
69420371	-0.76536536 0.18794805 -0.2547239 -2.0881217 -2.6240852 -4.25689 -2.4890156 1.1353073 -0.46605498 2.5395088 5.877592 -2.8688438 2.125793 5.7544093 3.6222212 -0.69688183 6.5676584 0.7482033 -7.5294414 2.9117842 -1.8392081 -2.4750302 2.2303107 -5.086902 -1.8337332 -3.0722587 0.5808391 8.105615 -2.7524297 -1.9957104 0.8445586 -0.683756 2.881217 5.6597495 0.97114825 4.0958314 2.7415442 1.3377186 -0.019727625 0.45984867 -0.47163305 2.899127 -0.6609489 -5.839766 0.87644595 -3.2742138 5.682396 -2.8997812 0.36003476 4.554609 5.137324 -0.7683041 3.3771563 1.7194101 1.4944559 3.0259247 -2.5353024 -3.1800694 -1.8574432 -0.9928621 0.8265818 -2.9409952 -0.084584236 3.9684353 -0.58300287 -1.6654593 2.1547244 0.21230176 1.3251128 2.8844018 -0.23125243 1.9848745 -2.8428206 3.5318756 -0.8507311 -0.8819891 -6.4813323 3.6986494 4.8079944 4.690079 -0.56066877 -1.4340765 0.44369406 1.1451321 0.78256214 -2.6321208 -0.14268158 -1.0559797 6.500347 -1.2013332 -1.935384 -2.984077 1.5701826 3.1157475 1.7913535 2.4655156 2.840046 1.8845812 -0.8954327 -0.042849466 -0.2357817 -2.6739724 -1.4535309 -1.9055835 1.0576823 0.7465503 -2.5293078 -3.8622417 2.1841779 3.2654824 -3.0291917 -3.79417 -4.9386272 -1.6472923 2.0025687 -0.69728225 1.7505981 0.824793 0.33561406 2.4816074 1.0949585 -0.766671 -0.5824913 -1.6706355 3.0240932 -5.7296886 4.755509 3.5559347 -1.156293 4.519561 2.2531767 -0.24111164 -6.115808 1.7580625 2.9483445 2.75513 -2.311969 0.36175606 3.373238 4.4302707 -4.919157 -2.2751338 -1.3998373 1.6542995 6.8290277 -8.036604 -1.9851131 1.7299681 -4.5447364 2.2370174 3.3957672 -2.772259 -8.31065 3.6740108 -0.8736678 2.1725101 1.4004594 0.82777286 2.7065988 -4.2765546 -2.4437745 0.26259613 -2.171543 -2.7212262 2.3886292 -0.83491445 7.24068 5.9777102 -4.4753175 -2.772611 2.7475898 3.2311254 2.391306 0.37155607 2.012716 -2.8273637 4.7622304 4.432857 -3.949362 0.4413241 5.1832013 -2.221497 -3.7512596 -0.20771448 1.7008581 -1.6644095 -4.656137 2.701495 -0.56003296 1.751247 2.3312922 -1.0924122 1.3991878 -1.477563 -0.6623667 0.64490414 2.3392239 -2.9558353 0.27871096 0.26331082 -0.70335084 -3.6819146 1.805332 2.384307 -2.1358154 1.0249 -0.42906418 0.02377361 3.7698185 2.2102246 0.22573283 3.0253646 -0.17382558 -0.18263257 2.2651358 1.8591181 -2.2826118 3.2375736 2.3152213 0.2427773 3.3754203 -3.7003965 -3.787038 -0.3929882 -5.570721 -1.247205 3.2984397 0.46427196 1.4298748 -1.6902707 3.4183295 6.721261 -0.54493177 -1.8694005 -1.0803456 1.5139976 -1.0339578 0.48727027 -0.3261233 -1.9427643 1.1761113 0.7190621 0.16236888 -1.2013485 -0.27574548 -0.3528374 1.9814634 0.112115175 -2.773825 1.6747893 0.7747411 5.6097236 3.726774 -0.4149009 -3.6823165 -0.06361182 -0.41568607 -3.062575 1.6142426 -1.231889 -1.0433599 -0.47691768 -3.507142 -0.2511329 -3.183988 -0.8446095 -1.0946543 1.089284 1.5123823 1.7679911 1.7363826 -3.302231 1.3123512 5.4341035 5.672599 -4.237095 -0.04248874 3.411357 0.57670903 0.31013283 -7.1739078 -3.1206272 -6.359551 3.45128 3.598386 -2.3023827 1.8619043 -1.4374938 4.1906385 0.8434175 3.399806 1.723216 6.549466 -3.3409007 0.26736477 -4.650852 0.44188565 1.7105114 1.7747293 3.3734648	Tert-butyl 4-hydroxy-3-methoxybenzoate is a benzoate ester that is tert-butyl benzoate that carries a methoxy group at position 3 and a hydroxy group at position 4 of the phenyl ring. It is a tert-butyl ester, a benzoate ester, a phenol and a monomethoxybenzene.
5283068	1.2427137 10.357141 -1.8179182 -4.69885 -1.2057406 -9.186086 -6.892694 3.2262974 -5.8187037 6.3384137 5.3322864 -5.716521 0.3305477 7.3354373 2.4927528 -2.1345406 6.782978 2.993202 -12.870109 6.1924562 -5.1716995 -6.155175 -3.0616553 -9.46024 -4.8661685 4.9181576 2.846717 12.55128 -2.645541 -5.712888 -1.7776228 -4.0750785 0.076503664 6.3908563 9.976226 6.1671352 1.0555736 6.3792267 -3.7108498 2.3910134 -2.9686315 -2.3859768 3.739444 -1.0247056 -8.764258 -0.8998592 3.0434754 0.19732916 -2.358184 5.7555943 8.070326 2.0895371 6.343765 4.0609355 0.4918182 -2.0461986 -1.202171 -0.79048336 -1.7382692 -3.1014702 0.7119155 -6.494359 -0.5140005 9.223132 0.3032377 -0.5034709 1.0041639 1.8282611 2.1557019 -5.9516215 2.1711056 4.0872393 -5.193655 1.4445734 0.35700133 -0.74906754 -6.0132093 9.472163 3.8601909 4.3567424 -3.373253 -3.366509 3.3645694 5.4661603 0.32939854 -3.375199 0.8486968 -2.0853405 9.811049 -6.5100775 1.3384651 -0.7742545 4.6679425 -0.7270767 -1.8603789 1.4288895 -2.465312 0.09276712 -3.6425233 -1.01875 1.7663922 -2.007986 -7.273969 -4.47602 1.8792275 4.574415 -2.9251316 -0.7958286 2.1954417 5.8732014 -6.209 -3.5609574 -8.067656 -3.728991 3.9639544 -3.982336 -1.5490656 5.2152452 4.5276613 8.389135 7.498782 1.7458621 -3.8409157 -0.86167437 9.329423 -14.553087 8.39875 10.417149 -5.605298 5.1255593 9.022104 -1.5660226 -6.8546925 1.8812824 10.269335 -0.665434 1.694199 -0.56811345 9.160504 5.395055 -2.1274583 0.51893365 1.7428709 7.417447 10.604071 -10.593967 -3.6226556 6.741843 -8.53889 1.3946728 5.22317 -4.51032 -13.245827 2.3047132 -2.6241674 0.5054815 4.9963446 5.6608133 10.310122 -7.46982 -10.50234 4.1355996 -2.9163332 -5.465591 4.1924257 -1.956784 10.841167 6.8637643 -4.911565 1.1180577 -1.146857 5.583886 3.5774329 0.6128392 0.37502784 -1.849642 9.859521 4.0109534 -7.616466 -2.7153547 4.7693124 0.57835656 -10.26334 0.52486926 7.288476 2.172742 -5.04678 -1.4705484 3.009187 4.838447 6.9041495 6.7400017 1.0999956 -3.9049866 -1.3152647 4.6750264 6.3440795 3.4876285 3.560893 1.1152484 0.043347016 -4.05718 2.9480124 3.089497 3.4551213 -1.8883878 1.1674938 -4.622446 4.829184 0.47462285 1.3676491 5.195339 4.074012 -6.181045 4.426148 -0.59451413 -2.626825 -3.918374 2.4192727 -5.165603 0.386999 -0.33994693 -5.3056426 3.7479577 -12.288149 0.5915679 -3.512479 1.1673552 -3.7661324 1.1050562 3.9465103 3.3147616 1.2018379 -2.4369946 -0.06805768 -1.3150898 5.8483133 -1.6391596 -4.756895 -5.790169 -2.7451546 -4.2342954 -2.340709 -2.0973039 2.8268197 -0.09146169 -1.1051981 -1.268214 -5.183117 4.3777037 8.230366 4.0891085 -1.2963657 2.7132509 1.0021374 -2.596731 10.419253 -5.5221353 -6.0984426 -4.309174 0.5006151 -5.1979246 -5.463486 -0.69616914 -2.1039007 0.42759806 5.380241 -2.4239018 6.221534 -0.25496018 -2.5653849 -0.52114064 0.49692297 4.319614 6.651808 6.282194 -0.0020577023 0.51108897 2.2623649 -4.652595 -9.11018 -0.9024718 -2.8143756 3.6947334 6.4994493 -0.29183677 -0.15552732 -2.3976147 9.212586 3.8844337 3.0207436 -1.1403298 9.280682 -2.0583494 1.1875379 -6.1140747 4.017441 -1.1486201 3.213949 4.659324	17-phenyl-18,19,20-trinor-prostaglandin E2 is a prostanoid that is 18,19,20-trinor-prostaglandin E2 in which one of the terminal methyl hydrogens has been replaced by a phenyl group. It has a role as a human metabolite and a prostaglandin receptor agonist. It is a prostanoid, an alicyclic ketone, a beta-hydroxy ketone, a secondary alcohol, an oxo monocarboxylic acid, a hydroxy monocarboxylic acid and an olefinic compound.
53477579	13.326191 27.989819 -1.8878982 -33.175667 6.829336 -14.605692 -22.118347 17.930925 -16.718603 14.494471 21.04902 -20.450602 -5.059019 2.6568406 -4.976521 -16.738997 15.176195 8.351938 -27.138365 20.110605 -29.71 -12.271385 -27.023663 -45.517277 -17.855608 11.457459 14.396942 47.12572 -24.79832 -18.60929 -4.0836434 -3.5910108 0.1916546 27.568163 21.115175 10.620143 3.5474634 45.6029 -11.510023 13.532704 -23.946655 -10.407517 9.2972 -1.6856376 -27.052147 -2.702922 13.390773 -10.281037 -12.687511 20.12099 28.9792 -0.3934263 10.603128 3.1637087 5.826584 -8.074853 4.4413047 -2.3349245 -10.831197 -11.094593 4.824505 -13.342376 7.392247 24.220343 -2.4740703 10.02973 4.2808065 -10.24027 11.391562 9.443836 1.0515697 15.624296 -14.68514 9.889884 -11.248381 -4.311691 -14.885434 26.338156 17.531189 20.075785 -30.58474 -26.682255 -7.0769315 13.119923 13.785465 -21.89375 5.2796106 12.3622055 56.566013 -13.610332 -5.643733 3.315918 -2.3348596 14.851191 -16.835402 0.7090566 -1.8077023 -20.011696 -6.7772627 17.070992 11.5355625 -1.6223004 -25.043968 -17.623665 -4.2206535 5.8634486 -1.5742828 -23.77705 -4.1853986 45.31548 -29.053493 -0.9715708 -22.49472 13.013282 27.830563 -19.198961 -2.6518211 8.27112 8.101553 38.5179 20.073782 -3.077176 -27.78272 -4.129752 21.561417 -55.311073 50.361244 32.438885 -0.44391164 31.066252 42.248634 -18.68327 -37.47366 41.40328 33.545685 8.0972595 3.3831773 -0.88921046 45.175198 19.177073 -14.920371 -0.8853048 7.6545105 26.279127 33.85176 -40.336582 -15.974408 46.744934 -33.29483 9.610052 16.476345 5.285967 -5.235038 0.77693653 -13.267967 5.424445 28.834131 27.166029 38.956158 -17.499636 -44.704803 -8.680094 -35.38482 -22.115564 16.040512 -27.97583 39.702385 21.617193 -28.487755 7.6582494 3.0678122 9.055203 15.996047 -12.193001 2.6833918 -14.073036 34.815598 27.043962 -37.3735 -27.192627 22.395947 2.6446981 -21.001831 5.2105036 20.108786 12.674395 -6.812333 10.44852 3.0016124 19.012003 33.14396 23.729076 5.5526752 -7.703273 -21.433414 0.5814012 7.8186417 12.098062 7.246212 6.375837 -19.118483 -16.233467 11.004238 24.905844 7.1323557 -1.9938356 8.203924 6.87212 -0.2876228 30.057928 -9.251513 -4.3832264 2.6489816 -18.16175 17.077248 8.45512 -19.800243 -6.9835973 1.4409412 7.55763 18.20753 7.9082994 -27.26576 -3.4050095 -40.258236 -4.2593093 1.3053373 -1.7306601 -9.935319 6.4382367 -7.508788 6.314773 -12.304911 -17.39999 7.45883 17.454203 20.424356 7.7878475 -1.9523484 1.2655431 20.556248 -8.833127 -12.4144125 -9.606987 0.023438524 -13.183087 15.601287 4.441722 -19.217829 15.203696 30.984411 11.931869 24.543972 -1.1866852 -21.133486 6.0493855 28.702269 -36.69741 2.4815686 -25.37767 -0.030467317 -22.349413 -10.006559 -4.661008 8.635587 -7.798732 -3.531473 5.4370112 18.242426 -8.156791 -15.07477 0.8140081 20.448961 16.490404 43.628666 2.9084363 -13.852759 -25.814205 -10.333489 -7.193472 -27.58517 -13.432604 -18.624887 -5.973657 25.784447 -12.625333 1.9847434 -6.6895685 22.610619 -1.8979805 19.78739 -2.158625 35.44628 -4.8174486 20.896975 -35.140858 8.393976 2.0061278 12.114614 24.407537	N-(18-amino-18-oxo-3,6,9,12,15-pentaoxaoctadec-1-yl)-N(2)-{3-[2-(2-{[(1-{[1-({1-[(1-{3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]piperidin-4-yl}carbonyl)piperidin-4-yl]carbonyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide is a tetrapeptide that consists of four piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine bearing a polyether moiety at its carboxy terminus. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a tetrapeptide.
107759	-4.093976 9.205175 1.2415786 -8.509296 8.97733 -4.723204 -9.926974 8.349535 -11.615576 6.912123 10.515923 -13.04136 3.305212 4.1036587 4.666428 -7.664382 1.4469849 4.8828216 -19.473394 6.290477 -10.088919 -5.3150263 -3.388826 -21.67339 -2.977734 12.793548 2.4565601 15.651002 -7.745036 -9.410325 1.7553223 -7.166153 3.5459576 9.878713 3.2971718 9.819584 -2.121363 20.217531 -5.658612 7.759815 -7.7812862 -8.024866 -0.48812926 -5.2862954 -12.731962 -6.350146 6.1677256 -3.5663233 -2.1150334 11.063017 10.5659895 3.5449352 7.9137754 6.8671455 3.6102622 -8.924394 3.1764693 -3.0662043 -5.693134 -5.9155216 -2.5609295 -7.1970315 4.268012 12.546583 7.751284 -3.9485314 -1.0116773 1.2898295 -0.9384133 1.1850725 -0.5388989 1.2874238 -6.0831933 8.941088 -0.80823433 -0.57593644 -3.4479237 10.677934 8.484828 8.905071 -8.668631 -6.828876 -3.3215234 6.5389977 0.13106391 -2.8724875 1.6654024 -1.8622879 22.61313 -6.5477476 -0.19653603 1.9184159 7.3207283 2.0146134 3.2303448 0.27334255 -0.5529589 -1.887116 0.85270566 10.467942 2.0904717 2.7576838 -10.934912 -2.7002046 -4.304233 7.2464004 5.1448846 -4.3127003 8.222713 12.615373 -8.985139 0.43004382 -13.458088 -3.504244 11.036599 -6.4945793 3.7017236 3.3157597 -0.1234018 16.493286 12.203876 3.6655803 -11.286451 0.49095422 9.577074 -20.516058 9.834762 10.696414 0.9815242 13.182226 18.020063 -8.051638 -9.073492 7.1938696 11.66866 -1.4149481 -1.3675222 -2.0330596 15.206642 6.4516683 -9.657558 -0.07194249 1.4760815 9.883562 16.916285 -22.290981 -7.6935315 12.813029 -17.98205 5.4080434 14.206898 -4.6258874 -12.36416 7.9429646 -11.279316 5.061902 14.5452175 8.704141 15.224008 -9.214156 -12.316702 -2.1861851 -12.486401 -11.202131 19.497297 -1.9587967 11.86901 15.145014 -7.1290584 1.0094001 0.30506417 4.8133187 4.7101507 -1.9430784 3.776398 -5.8415537 17.58167 8.488343 -25.432281 -18.399004 12.516159 -2.257857 -7.561614 -0.67333865 14.406249 7.4586873 -4.83964 2.2594028 5.209033 9.639482 7.289672 9.267036 -5.541694 -1.3538995 -8.479193 0.8989618 1.56281 4.9445214 6.0314965 -1.6307161 -4.9535418 -13.72305 7.632486 8.766249 2.1010003 -9.054406 0.36240458 1.450284 5.783997 4.6845813 -6.278654 8.135858 8.020409 -11.381228 5.2455997 0.7507914 -12.164059 3.932886 7.1914034 -5.829654 3.2213292 -1.427389 -10.992964 3.3347592 -23.506474 1.1602992 2.2075758 -0.34382313 -2.457252 4.1917095 -4.1951404 9.249618 -8.529705 -8.004873 -0.7369846 3.0642076 7.171045 2.7996159 0.6642883 2.8943698 1.702142 -6.07119 0.56356597 -3.3873715 4.862409 0.28128168 8.389685 -5.9318523 -6.3492146 11.710923 9.315995 5.0524645 7.173309 2.3054252 -8.289937 -6.4560075 9.662008 -14.2556505 -5.8882904 -11.437152 1.0201356 -11.892438 -6.9618187 -1.1864095 1.4446012 -2.4494286 1.4538846 -1.6597712 8.576361 0.3213383 -3.823655 -3.6731198 5.7102866 8.901531 13.216211 2.1563208 -1.5764415 -0.9978935 8.38595 -2.9619813 -13.070372 -11.223235 -11.565766 3.4037278 17.219267 0.71316636 8.644812 2.1979792 10.539837 0.18603092 10.9509325 2.405863 10.76906 -1.2713956 6.2190976 -10.374935 6.395911 -0.019200549 6.645568 10.77674	Methoctramine tetrahydrochloride is a hydrochloride obtained by combining methoctramine with four molar equivalents of hydrochloric acid. It has a role as a muscarinic antagonist. It contains a methoctramine(4+).
11124274	-1.8990967 8.65962 4.795625 -1.3108712 0.5963176 -22.101404 1.4510677 0.40786117 13.2520895 5.757437 -0.23218665 -6.2550592 -11.489681 8.046391 5.1186748 -3.001898 6.663879 -9.572157 -28.191761 13.356613 -7.105134 -17.722466 -13.772491 -6.168622 -11.066285 2.7670896 2.9947438 7.807653 1.8504399 -6.5430746 3.2436638 -2.460183 4.1623917 10.41902 20.466974 0.3289031 -5.909024 11.336173 2.38436 -0.44760543 -13.401447 4.5944743 -1.8768148 1.9372735 -3.6477869 0.6544394 -0.61484814 8.610989 -0.9719698 24.155514 7.8578453 -4.5038047 11.872937 1.428035 16.913029 0.08752261 -4.3196483 10.974289 -4.435369 -2.9688292 5.1069303 -8.355075 1.7400316 7.254076 -7.1993785 -0.57451344 5.069689 5.099753 -1.326679 -9.213351 0.5956589 6.1242027 -11.835515 4.900063 0.50301564 -7.652565 -19.11172 13.664638 -0.77988756 2.891001 -11.002465 -8.898342 -5.5798054 3.8920774 6.716021 -3.3717272 10.8668375 2.7811422 10.16541 -4.479825 -0.8456632 -0.015429695 -0.5523282 3.5900598 -2.0705104 -5.416637 9.282854 3.2491634 0.063182995 -4.93704 10.99946 -0.81999993 -16.138983 -1.2063861 11.301453 5.2473226 -2.1209116 1.7569089 1.6353723 6.513098 -8.815802 6.0945745 5.431381 -2.3694036 17.497269 -11.682182 -4.718767 6.155243 12.070148 9.499822 10.663047 3.739939 -14.397396 -3.917988 7.385858 -22.927288 18.932375 9.303786 -14.443925 9.840751 0.21392459 5.325277 -15.188399 19.406868 24.741116 5.182329 6.9115148 -2.9585536 18.319557 16.217278 -9.747203 -0.2768926 4.349179 5.3915677 25.010754 -8.887391 -10.009152 19.925526 -15.52391 3.1020603 10.458928 5.293229 -11.979727 3.6616037 -0.31132254 6.38849 22.478241 12.114865 22.535055 -5.6105466 -22.109392 0.41697297 -10.98867 -1.4914241 6.1503773 -3.2744496 33.080406 9.314749 -13.072391 -0.39503276 8.571603 12.783563 9.990613 -3.2368338 -3.8924284 0.8678405 15.0477 14.978435 -3.3495026 -1.5069213 -12.018096 2.5940728 -11.762927 0.92045015 1.8977405 -4.5391836 4.5673785 -10.442331 3.9142172 -1.1983471 8.132925 6.8122506 2.5185642 7.05885 0.5838914 9.3272295 1.989973 1.4142902 2.557417 3.560176 1.5423799 -1.7221881 6.666938 16.256336 6.2858396 -1.1335745 -2.6206079 0.2916575 -0.37477416 9.776123 3.0345848 -2.6579406 -9.165252 -5.1883173 -5.7382393 9.657374 -2.3178675 -0.5165246 4.9222035 -7.179955 -2.218825 -2.0259101 -1.20598 11.111491 -5.1713686 -11.20588 -11.58621 3.4724708 5.003074 5.054805 0.277609 2.1895914 3.287745 2.7263207 -3.0111756 1.7155514 13.670252 -0.732443 -15.35835 -7.5545216 -3.9705718 -2.324287 -1.0236726 -2.0529304 10.122511 2.7950613 1.440815 -7.1586246 -3.1475062 -2.7437391 5.292815 3.9536915 -7.163293 6.3809123 7.93152 9.564159 0.8085955 -17.85982 -7.910788 3.7975411 -8.930223 -7.970788 2.4908333 -0.8713501 1.9282558 -5.1782374 8.159302 5.6166477 12.263773 -1.8305895 0.8513525 1.1107451 1.611779 0.34985057 18.602654 16.041828 -1.1507949 -8.443746 7.446594 7.3049107 0.4496051 -4.5192475 2.5870879 0.058723494 11.62661 -11.919364 -7.5132113 -4.9796863 14.504313 3.938337 5.279719 -7.416512 21.363438 -1.9820938 4.9356728 -18.611168 -2.22929 -4.2967 9.452431 5.390945	4-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc is the N-glycosyl compound formed from the deoxy trisaccharide 4-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is a N-glycosyl compound and a deoxy oligosaccharide derivative.
146026568	-0.74935627 17.227867 3.1845267 -30.108269 1.5925395 -35.233826 -16.206938 11.314167 -18.72646 5.8686767 21.251577 -27.146204 5.943326 -0.723497 0.051463395 -14.712567 -4.111806 1.6202822 -25.169659 14.611224 -30.807737 -11.925428 -14.13026 -23.714788 -9.989239 7.4440255 11.595661 19.101837 -13.95523 -20.800037 1.0170736 -14.66755 0.5846219 16.284674 9.250729 9.274032 2.9009883 10.26363 3.8599195 25.079834 -12.730375 -6.867958 -1.9811814 -3.0315773 -27.682356 -5.903707 9.477464 1.801075 -10.380258 19.359322 24.46744 8.064937 5.09978 13.986829 12.219468 -4.346759 11.364391 -1.717823 -13.771564 -4.8784766 -2.448884 -11.413788 16.926413 10.786788 -16.374313 14.722466 10.697236 6.227224 0.7560304 2.9258342 -1.3638958 20.664183 -23.524103 -4.009919 -14.657237 1.4542768 -17.77554 -0.47994187 7.027348 29.126076 -18.518608 -13.3449 -7.7281203 20.000015 11.818348 -12.394414 10.953637 10.8243885 21.19636 1.5921825 -4.991848 -4.173283 -9.865572 10.091157 -7.038184 8.068824 -1.6306335 2.2312405 -23.28008 3.2212684 4.522197 1.3456975 -19.22801 -16.395187 7.3060827 -12.659622 -4.2178974 -9.301679 -3.5306003 21.320738 -17.928076 -22.154554 -18.134045 6.948958 17.703867 -12.0956545 15.796357 14.925449 14.702236 20.083887 13.181969 -6.3484015 -19.630861 -0.63808066 22.701078 -28.701948 34.530647 35.714664 7.30822 7.1861844 37.325493 3.7932565 -27.216665 21.772781 23.72764 -1.3864613 -6.245289 -12.662127 34.87431 4.6036983 -3.7607694 -11.563346 10.645535 23.823427 32.021896 -34.47342 0.669639 14.122612 -26.16372 1.4701018 13.665646 -0.7204686 -27.008928 2.1570635 -3.9159048 -4.9201217 21.792126 8.397831 19.319681 -17.137236 -25.018372 3.289576 -15.25475 -25.510624 11.305603 -29.966528 39.20744 11.148545 -15.038696 -2.096191 -15.256159 12.757495 13.002082 1.0109949 2.7456489 -17.502584 29.63832 25.524008 -32.069225 -38.849304 28.0109 -2.5421948 -15.16396 8.2671585 24.06842 1.73737 -16.2384 10.2046175 8.769523 20.383558 38.48276 21.018694 3.9857404 -16.699718 -18.66729 0.14900748 9.515616 5.568908 4.3589935 -7.965795 -5.8029776 -24.823519 9.13746 16.019642 -4.6000733 -0.9583564 18.722242 13.502581 21.821245 23.073725 5.434257 7.7403193 6.076477 2.385806 13.021334 14.144292 -23.433651 2.7036638 5.15843 0.21914253 9.226455 -9.16722 -19.68624 -0.030520618 -31.391888 1.7144679 1.172536 -4.3169875 -19.570417 10.433492 -5.4243164 13.458282 -18.85947 -11.507672 13.742461 11.05267 11.68434 0.09282844 3.9950738 7.328583 14.601702 -1.9541292 -8.980836 -5.8693123 6.3345623 -15.546165 1.4830194 1.9359281 -18.859924 11.326036 24.296589 16.846325 2.4866514 13.564069 -15.867553 7.6152 24.266674 -18.160162 8.815713 -9.489542 2.9147146 -15.707819 -9.702704 4.722975 -2.960829 2.7549977 3.0578177 14.564636 23.055704 -2.6041753 -5.8678536 0.3116448 8.4861555 22.431526 33.21075 -18.825462 6.4893565 8.367661 -13.687567 -6.2379603 -16.287617 -8.790397 -13.318688 16.314112 25.969784 -5.597641 5.977559 0.44380036 11.5760975 -11.823278 34.618694 1.8168846 18.054508 -16.430857 -6.808444 -21.08676 1.2947373 -0.77173245 13.597209 10.434065	Angiotensin (1-9) dizwitterion is a peptide zwitterion that is the dizwitterionic form of angiotensin (1-9) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is the major species at pH 7.3. It has a role as a human metabolite, an antihypertensive agent, a cardioprotective agent and a rat metabolite. It is a tautomer of an angiotensin (1-9).
16129452	2.7725995 3.8395727 0.56602746 -3.0213199 -4.1462636 -4.588784 -4.6115246 0.80720437 -4.974204 5.770665 8.929359 -3.0546079 5.318946 2.823161 2.7427258 -4.289949 5.5552654 0.3362476 -7.013452 1.2736313 0.1688327 -3.3115902 -2.158717 -3.8162284 -5.6769285 -0.38945895 5.1243243 9.648662 -1.8380802 -5.033091 -2.0025234 0.100686446 -1.4607011 1.9588244 8.5912895 4.49765 2.5377061 -0.29450524 2.3650222 2.0737584 2.7907562 -0.9327432 0.48153266 -1.8111829 -0.38355067 3.7601922 0.18539375 -1.6572957 -1.11072 -1.9230466 5.189266 1.0404646 0.8704668 1.828943 0.4057328 0.5753685 -3.6090767 0.45590955 1.0228759 -1.9241558 3.1974678 0.2553914 -1.0983195 3.8649898 -2.60422 3.3493502 2.3795688 1.2296078 4.449068 -5.6665936 5.2706914 1.1473039 -6.2896976 -0.20374581 -2.6813314 -0.988925 -6.1971498 3.6456277 2.7908533 3.7183352 -2.9114423 -0.98560613 -0.15987697 5.5172687 0.22942856 -1.4126647 -4.0590663 -2.9045298 2.9014778 -1.1723156 0.0048615485 1.022644 3.5969994 2.4157202 -1.6036007 0.0022997037 0.80670875 -1.3822262 -1.7150856 -0.8568834 3.314947 -2.4115252 -2.7798638 -1.6189207 -1.9663124 2.3036537 -1.7392555 -0.9342457 2.9074986 1.2512045 -2.3535655 0.9070159 -6.970727 -3.9560838 -0.7309112 -2.1022925 -2.8539402 5.032273 2.4244041 5.4014263 4.266521 -1.2332096 6.2524366 -0.121686965 3.1353343 -7.5095744 5.093068 3.3577628 -1.6922426 2.504843 1.1745228 -1.0941782 -5.016994 2.570891 2.100104 -1.9685836 -0.765213 -2.3208907 7.4988494 4.6616235 0.21851823 0.13876194 0.9083274 3.6858737 3.519497 -9.833545 -3.203046 3.1837938 -2.22313 -3.1833553 -2.99421 -0.2658106 -4.9288616 2.2049341 4.585508 -3.0312188 -1.7539212 2.9773793 6.2023125 -2.2660136 -4.894435 5.6805606 2.0955424 -2.998761 2.8034284 1.2762764 0.5472657 5.850279 -3.7148879 -0.9143935 -0.2522329 7.556751 -0.8797518 2.6712043 -2.7699246 0.4302437 4.547545 2.2270486 -0.7061976 -1.8681605 1.529559 -0.9923347 -5.3751435 -1.0402069 -0.079732984 -0.003230065 -5.6691146 0.25345635 -1.132585 -0.90796375 3.1451583 4.406059 4.116264 -1.9534332 3.6971543 3.9475763 6.250036 -2.4158525 3.400125 2.785578 1.2630857 1.3893118 0.20338579 1.5087357 -1.1663098 -0.76031506 2.1435184 -2.0294726 4.24898 -1.4326775 -1.1709366 2.665829 3.7008605 -2.4607954 2.9160516 -2.9981284 2.005581 -3.3282166 1.5785625 0.32087925 0.4751225 4.995998 -3.6177301 0.7969891 -2.2440507 4.137189 -1.2618561 0.6840079 0.042638034 3.5240688 -0.16177112 2.2734222 0.63538086 -2.3537834 1.0901859 -2.5068598 -2.0871067 -4.839443 -3.5639381 -5.28947 -2.648672 0.8798014 0.37515903 -2.5076756 -1.0532867 3.4728322 -2.9712498 1.6813343 -2.9940033 4.0354414 1.2795581 1.2434982 0.9849882 1.0585532 0.56237435 -2.642653 3.1274216 0.07809815 -0.8060396 -1.56183 0.054511607 -3.3912134 -3.0557342 -2.1539688 -2.8455057 4.001276 5.3365307 2.1507833 3.3520815 -1.0980544 -2.507663 -2.396994 0.9402669 2.203501 -3.0057962 2.6952653 0.4035299 4.3911886 1.8932313 -0.4404055 -7.2660117 6.611762 -3.0161886 0.22760002 1.1627094 1.2969483 -0.5682396 0.6123888 2.756737 4.495634 2.7305467 1.6855246 0.20438567 1.1074771 -1.8835628 -0.18525146 -1.1780149 1.809337 2.5051012 0.9306329	2,6-dimethylocta-2,4,6-trienedial is an apo carotenoid monoterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'- and 15-positions. It is an enal, a dialdehyde and an apo carotenoid monoterpenoid.
24883415	2.691527 8.292499 -3.1962051 -12.382236 -7.0345163 -8.867241 -2.227152 10.131648 -1.3803407 14.795589 13.088777 -9.331897 8.367858 7.5470147 7.0244603 -11.231922 10.705397 0.5744333 -24.396711 -6.396019 -0.7452469 -13.083881 -11.1273 -14.584551 -11.05029 -1.1368823 4.314676 29.283463 -7.9786086 -11.4923115 -3.134039 1.271026 4.4998703 5.559935 19.921997 7.6205215 0.5199828 10.991573 -0.039963767 -2.8716865 6.182413 -1.9556069 -0.618887 -15.92704 -16.331303 5.458495 1.0406834 2.3506377 -0.7631293 8.091281 15.3214655 -8.515577 15.17768 15.421982 12.981824 -4.059862 -5.8764606 -3.8160818 -5.3430037 -13.912246 10.764797 -11.785102 4.0397367 23.373379 -7.9873385 5.5515137 5.5882792 -5.164071 15.306977 -0.62884545 6.994872 9.047259 -24.930286 6.2963953 -2.9245815 1.7868981 -13.8038025 7.929838 7.153467 -6.2064896 -9.851628 -1.0307517 -5.5342903 7.9222417 1.9038553 -1.0646214 7.1041746 -3.5878398 14.047656 -5.740657 -2.96776 4.3079357 16.89632 1.3525513 -2.875771 -0.281896 14.306301 -0.9197401 8.390813 -3.8200345 10.807822 -1.08142 -15.146925 -7.0417786 -7.6701884 7.6356125 -0.69851047 -4.5475574 10.28251 13.218274 -9.409009 4.1798363 -17.930304 -3.9974296 -0.71950096 -7.5558834 -7.4911566 4.5365486 10.979231 20.639898 16.170572 3.533262 7.286673 7.488801 4.622587 -28.468884 19.59996 16.452238 -4.398816 18.82457 10.873566 -2.2701025 -19.452084 13.370736 21.108189 -2.9604561 3.3839524 7.641566 34.625336 18.23643 -11.534975 0.017933033 -3.7472603 13.27355 13.840297 -41.284332 -6.4481864 11.863768 -26.146595 4.505675 -6.5870266 -0.43512195 -29.743387 10.701024 6.6204767 -0.2959422 13.59095 24.498783 30.05024 -12.597252 -24.659277 7.1086736 -9.356817 -15.432553 2.6181498 -2.7079139 10.511682 17.357414 -15.9973 3.3442202 9.949291 21.125263 1.0051165 5.4508514 -11.309934 -8.155492 22.880909 16.227757 -6.385898 -8.072374 -2.4072878 1.1820664 -14.490845 -2.4130495 15.694416 5.352974 -8.281645 0.4788524 1.4545872 1.8407075 4.667388 23.79546 8.822293 -7.538606 4.056149 4.921297 15.024459 -0.24940968 1.4776531 8.457407 -4.700649 0.42850402 11.318182 12.540557 0.02305847 -2.5639477 4.9407806 -6.15422 6.6710153 5.148096 -8.985906 6.4055853 -0.42492458 -16.688696 6.798843 -2.5331976 3.859104 0.19638705 17.205309 -1.5932645 -2.1306 12.58256 -12.212176 9.749488 -19.94164 6.4567313 -8.132244 5.4108205 -0.5518144 5.3113756 2.2780871 6.5295877 -7.405159 -10.675881 3.8870764 1.7435348 9.650725 -11.150739 -10.745379 -15.802921 -1.6928182 9.153474 -0.031156063 -5.853869 -1.6878788 4.402492 -2.3798344 -0.7129486 -5.6244674 11.066957 6.0309434 -0.95050746 0.30223152 3.0318706 3.7666402 -1.3493447 7.88253 -12.885703 -5.6548786 -3.5152981 -5.564752 -17.025705 -8.191044 -0.44101807 2.5809655 9.298404 8.187379 4.4711475 7.3803916 -7.5202093 -7.795585 -2.764792 8.418363 3.0642269 4.7123957 13.954627 -3.8045826 -1.2119141 6.089609 0.30926844 -15.8916 13.351542 -12.885396 -4.2660413 9.440183 -6.322264 -3.3584154 -3.9145083 18.561157 11.669396 15.099196 2.3431091 11.695218 2.9965212 -1.4603028 -13.779054 1.9346068 9.372034 7.485646 6.6645346	(1R,2R,3R)-prephytoene diphosphate is the (1R,2R,3R)-diastereomer of prephytoene diphosphate. It is a conjugate acid of a (1R,2R,3R)-prephytoene diphosphate(3-). It is an enantiomer of a (1S,2S,3S)-prephytoene diphosphate.
23724771	0.14627257 0.6790173 -1.290601 -3.9018507 -3.2404447 -1.6540353 -1.9334749 2.4967744 -1.2374244 4.552065 4.629202 -4.4460583 0.9627282 1.1417255 1.9418619 -4.7381988 4.2491775 -0.52037096 -8.106152 -2.4953992 0.15785122 -6.738601 -2.923819 -4.6402383 -3.0698373 2.1314561 2.085887 10.522627 -2.5967002 -6.3683686 -0.5817312 -1.4065062 0.9784873 3.0258663 6.0236793 2.5967505 -1.5584725 3.9757938 -0.38667583 0.5945464 1.1879541 0.5456164 1.8900826 -4.983751 -5.0377297 1.3396775 -1.2406676 1.4211602 0.045739472 3.6004248 3.1303425 -2.3758616 4.818336 4.673573 2.4859226 1.5730371 -1.8476529 0.67440593 -0.16363046 -3.213249 4.5007124 -4.359744 0.6821221 7.558292 -3.1925433 0.07359907 3.4358683 1.2606424 4.448544 -1.9560487 1.1694894 2.1704254 -7.7842765 0.17821704 -0.26729015 -1.3582748 -3.5267565 3.7293468 2.6437242 0.19633561 -3.1246233 -0.8362678 -2.0310726 4.0869265 1.8545984 -1.0963184 -0.6349035 -1.789128 4.8563185 -1.5817893 0.34488744 1.7865622 4.256268 0.94390017 -0.35850105 1.2423563 2.7165177 0.5879431 0.15708813 -1.6694845 1.9914395 -3.455172 -4.4583435 -2.474227 -1.1276658 4.0057573 -1.3630825 -1.923478 2.2924805 3.794608 -2.1353755 2.4452884 -6.0757394 -2.5105927 0.5999591 -2.7769632 -1.7208493 2.3088787 2.8503761 8.433157 4.615592 1.3527094 3.2243304 1.191045 2.3588874 -9.60013 6.79654 4.4971347 -2.0068038 5.7579465 2.909024 -1.0480603 -6.28456 4.8469954 6.6867027 -0.13786662 0.070783034 2.2090642 11.252127 5.892231 -3.6156042 -0.36679548 -1.6905072 4.589006 3.9867342 -13.076589 -3.93132 3.1260247 -6.2087626 -0.14387909 -3.6795561 -0.83890253 -8.269298 3.4360003 2.739642 -1.6220875 4.476534 6.5693707 10.000851 -4.9538918 -8.757288 2.049395 -0.88515955 -5.9336386 0.7766278 0.37172335 4.6421113 7.2970614 -6.259026 0.8274294 2.6667373 6.788056 -0.5414334 2.6862738 -4.6456823 -2.069797 5.8491254 6.0948925 -3.1943276 -4.0422935 -0.2733554 -0.66239136 -6.692479 -0.18989447 4.547977 2.70801 -5.0992007 1.8633761 1.2525473 1.8697039 2.2984772 6.927559 2.0335932 -1.4465673 2.3895721 0.34195566 6.0055547 0.8584907 2.0930338 2.4148219 -1.6891739 1.2933936 2.2155023 6.116259 -1.7211454 -2.2981813 3.6544433 -1.6660922 1.9583106 0.5848682 -2.763104 1.7185113 0.4435866 -7.158547 4.1625195 -1.9335812 0.28917265 -1.6786065 4.253138 -0.3354109 0.9142292 3.514039 -5.905343 3.3229265 -7.5304785 2.5948703 -2.1588583 3.531168 -0.1821923 3.3383281 1.184316 2.0224905 -2.7907019 -3.5691512 1.1241052 -0.107874095 3.442685 -2.4916844 -4.947001 -6.220096 -0.7407294 2.789365 -2.5096202 -0.52461165 -1.2039002 0.068494454 0.19552213 0.62875503 -3.746947 1.5921235 3.2347806 -0.36688003 -1.6946874 1.4136611 0.8542911 -0.06671023 4.5948534 -2.9989495 -2.3624227 -2.946269 -1.6755145 -5.9482207 -1.9730763 0.82016563 0.20742325 2.6401246 2.585047 0.19971287 3.3633454 -2.804343 -2.1587887 -2.007864 3.158337 3.4415085 2.0544508 4.510795 -1.1859565 1.224972 0.46959013 -0.39932805 -7.3153143 4.769577 -1.3751277 -0.08778769 3.1697135 -1.4898059 -3.1868138 -0.2402515 7.2246866 4.775635 6.8246636 0.09761296 5.853221 0.98392045 -1.5887909 -6.8906264 2.404106 1.2895609 3.3521004 3.4854562	Juvenile hormone III acid is a member of the juvenile hormone family of compounds obtained by formal hydrolysis of the methyl ester group of juvenile hormone III. It is a juvenile hormone, a polyunsaturated fatty acid, an epoxy fatty acid, an olefinic fatty acid and a branched-chain fatty acid. It is a conjugate acid of a juvenile hormone III carboxylate.
71581045	10.28899 22.437357 8.110453 -12.109747 6.56025 -26.49736 -6.8865666 18.679241 0.07565206 17.34766 22.889378 -17.873053 1.0019158 5.6733456 5.4530563 -13.560707 6.8410254 4.0600653 -36.708263 11.598197 -22.453917 -20.325676 -17.725819 -24.395035 -18.719276 12.713234 5.4675894 24.29103 -12.052874 -19.373167 -1.4147748 -6.9429817 0.7833581 18.424927 25.305683 13.141162 2.0514655 27.58245 -1.1871132 10.720145 -13.454613 -7.6709466 -4.292446 -9.272719 -23.588074 3.1383374 7.251817 1.0261785 -5.858198 10.63233 27.730282 2.3644326 18.651201 14.685958 20.72293 -10.51622 2.7854683 -2.7348456 -8.150405 -14.057285 5.3307953 -18.770782 8.09401 21.225132 0.6315913 -0.0045816973 7.9730797 0.9272942 8.886493 -2.824302 2.65485 5.841566 -22.355381 9.825271 -3.1789227 3.7072763 -20.343554 11.957865 8.704475 7.1294656 -12.293503 -11.749441 -0.36323696 13.937866 4.307729 -2.8530772 12.446648 9.610309 23.211859 -13.92952 -2.3559003 3.6662638 12.173327 1.8254483 -8.889609 -0.58552027 15.584405 -2.0105894 8.222188 7.565067 12.844703 10.536375 -14.3709 -2.421939 -9.767777 0.7382614 1.1730086 -2.454038 11.708283 27.518272 -21.55413 -1.9221356 -19.811913 -4.454892 15.028103 1.382865 -5.9266467 4.2957716 18.119465 19.81953 29.06784 -1.9709692 -24.600334 -1.1400608 16.42024 -35.955875 33.924324 24.656843 -3.407682 27.020779 20.8978 -6.4789286 -20.14497 20.86509 29.65436 -0.7324963 10.93525 0.5379384 35.30227 16.95801 -3.8924713 -5.4518914 4.876863 20.096716 32.945255 -33.485695 -7.406407 33.146904 -27.468824 2.6535518 14.944922 1.022684 -28.091269 2.7965987 -8.3102455 6.967761 19.476828 26.380625 32.888138 -12.237315 -21.73727 6.310891 -22.196508 -15.674978 15.679405 -11.453662 28.144894 19.249252 -21.7687 4.3177047 8.682026 17.843903 10.542978 -5.021684 0.5646385 -6.038873 32.497784 12.618431 -6.2423153 -12.864535 3.0677867 1.0861586 -10.623935 -2.8539712 17.113132 3.3621817 -6.1017923 -3.2391546 6.693671 5.7555223 15.692628 21.827164 1.5607797 -3.9486475 -7.3016734 6.936254 5.776332 1.1228875 1.2356516 -0.29835266 -13.077026 -10.564323 13.285293 18.042223 4.495 -1.4228 3.4669366 -4.156918 14.211249 12.586423 -1.3400608 3.4135125 5.177762 -4.3561063 1.3084497 8.104446 -6.6327868 2.6267445 18.563513 -3.1658 -5.1131134 -0.22397913 -13.805376 10.463321 -29.323538 -6.896188 -8.58796 -0.71754223 -3.6487978 2.3527884 0.8142575 14.178 -8.4495 -10.770212 3.1801858 2.0850801 26.414158 -6.4309316 -6.765529 -6.557134 6.46147 -1.5688037 0.093322605 -8.678828 13.414437 1.8596797 3.4815857 -6.407616 -6.6370163 7.197016 19.857689 7.71507 4.701729 1.030994 -0.6156691 4.6781726 11.514594 -22.55438 -10.479657 -8.951946 1.7746954 -13.002779 -4.35432 -6.6330104 10.14408 -2.8614922 8.021018 -0.30627427 15.725556 -8.871102 -4.430151 4.138717 15.5538845 2.233605 20.662748 13.887036 -2.792745 -13.9969425 5.8057775 -0.16148035 -2.643031 -4.227063 -11.471229 -0.46424225 18.914757 -3.3880389 1.5253713 -10.586937 12.828243 0.1687806 22.06146 2.4873729 17.791096 -6.6193595 7.650736 -19.238506 1.102091 9.584009 7.5946293 10.709655	(11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA. It is a conjugate base of an (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA.
447096	0.374035 6.554131 1.521242 0.93162614 0.9434308 -11.618281 2.109424 1.5816574 6.4653826 2.7840414 0.83135915 -3.8927057 -4.123914 4.880079 1.9915787 -0.877584 2.953341 -2.9202724 -13.418498 6.7862115 -3.854919 -8.414718 -6.9888434 -2.4058647 -6.2464976 1.8730276 0.5366066 3.327301 0.34396526 -3.0727851 0.10324292 0.5688666 2.4459028 4.674295 9.255879 0.649202 -1.152284 5.1011333 0.75217986 -0.8207494 -6.5293274 2.6817868 -1.7671492 -0.65136313 -3.8015516 1.108996 1.2458279 1.8376845 -0.95240754 7.881184 4.878669 -1.3213869 4.730124 1.3076736 8.279274 -0.47981822 -2.2782836 3.424578 -3.1109304 -2.3163033 2.9138618 -4.450902 2.1580768 5.12221 -2.7432966 0.373842 1.3301102 2.093914 0.4027886 -3.1401763 0.8143544 3.2182257 -5.776185 3.1925259 1.5478832 -1.7372448 -7.9781733 5.864573 -0.64248884 0.9801642 -2.6239138 -4.2564955 -2.5346944 0.5724884 0.23410645 -0.539918 6.495501 1.3979105 4.1730914 -2.0619082 -1.1548004 -1.0201777 0.9458264 0.6852564 -1.2179008 -1.3269506 6.85055 0.50462836 1.4872571 -1.7433488 5.284239 1.3634526 -7.752325 -0.78969204 3.7232804 0.56206506 0.91237044 1.4721591 2.4965122 2.8449442 -4.4732957 1.5926387 1.735568 -0.9076597 7.254557 -4.266277 -2.082971 0.9651449 5.299434 3.6197436 5.3962116 1.0791019 -9.1791935 -1.3530624 2.4267895 -8.460651 8.129828 5.108768 -5.62046 5.2066817 0.795137 2.977639 -6.1168647 7.391432 12.35574 1.3730589 5.3919764 -1.2045414 8.147568 6.7643156 -2.264238 0.4834075 1.5326232 2.3973496 11.42322 -3.8948524 -4.0631037 8.847694 -7.013585 2.0030313 6.487517 1.6554879 -7.273048 0.9589234 -0.71927893 4.2554717 9.881483 5.853266 9.610014 -3.173616 -7.94151 1.2292722 -6.1667566 -0.4288532 2.4941418 -2.506143 14.862263 2.907821 -5.389377 -0.9700133 4.7580194 6.399101 5.2299423 -1.6831033 -1.6875368 0.59913343 7.5768857 5.0759726 0.7684159 1.1426759 -5.199592 0.4925983 -5.193949 -0.65340275 2.1553998 -1.4008865 3.3716831 -4.8211446 0.912837 -1.738974 3.823916 3.9067507 2.2442462 1.6445416 0.09986094 5.027246 1.8373882 0.27028048 -1.5239267 -0.009713784 -1.6279811 -1.5650973 4.3784676 5.7699037 3.5345824 0.9249504 -1.0866299 0.34783998 1.5532987 5.5176563 2.2849772 -0.29217717 -4.0319705 -0.95058167 -2.495 3.6843238 -1.478083 2.1013389 4.8830113 -3.2120454 -2.7842212 -2.3231807 -0.2704558 5.31058 -1.766916 -6.2341723 -4.90764 0.8543897 2.0090437 0.30707702 0.8496034 2.1327794 0.600335 2.4935548 -2.6463144 -0.43755135 6.2584963 -1.1675632 -5.496307 -3.1676428 -2.2006805 -1.0527619 -1.4308224 -0.3240217 5.617332 0.6106516 -0.61613834 -3.7737308 0.028980136 -1.5876343 1.8690119 1.7039354 -2.9351208 2.813404 3.179783 5.145931 -0.8183949 -8.303907 -3.6634698 2.3151236 -3.94697 -2.4574738 1.0418516 0.24421903 1.7757206 -2.1694787 4.566552 0.49943787 3.0848963 -1.0890447 0.48211554 1.853771 1.6229519 -2.7964542 7.8716364 8.349963 -0.84796417 -6.026287 2.6453378 2.8295999 2.4948137 -3.249238 -1.192183 -0.5776258 4.1025853 -5.8517036 -1.4684172 -2.9750733 5.1730204 1.0775435 1.5721195 -4.425498 7.6211944 -1.1322099 1.5462381 -6.045852 -2.1690738 -0.42953452 4.3667855 3.2198749	Alpha-D-mannose 6-phosphate is the alpha-anomer of D-mannose 6-phosphate. It has a role as an epitope. It derives from a beta-D-mannose. It is a conjugate acid of an alpha-D-mannose 6-phosphate(2-).
91451	5.710035 4.6832504 -1.5490052 -2.342468 -5.1406136 -6.6798296 -6.309591 -1.7969456 3.2126334 9.255662 7.2655554 -4.7176833 -1.7074301 9.711001 3.2557878 1.6850733 10.738866 -3.0760646 -8.269258 5.7953343 -5.3183975 -9.790362 -9.8071165 0.1266391 -8.477232 1.6880395 0.34574008 13.911882 -0.82783806 -6.5651355 0.72362393 2.2243168 -1.1024235 4.8081903 9.793906 -0.38174856 -1.8666443 5.3859744 -5.5779195 0.6356564 -5.9334645 4.0683146 12.699393 -0.86014676 0.8458835 -2.409155 2.7288065 -2.778825 -3.7226937 4.73013 5.833714 -6.1718135 5.1015625 -1.9576806 3.0212607 8.584278 -0.26456326 7.484327 -1.6108031 0.20805417 7.9516397 -6.4436517 -4.066727 11.395721 -4.9546185 -3.1060312 2.006005 3.8593395 1.5722703 -2.2523339 -4.287742 2.215936 -5.6205697 -0.648742 5.7817135 -5.5773854 -1.6922851 8.142361 3.8510325 4.0016418 -3.1488698 -2.6023052 -0.95657474 8.180551 2.7017977 -7.8532205 4.6548524 -4.310136 11.450206 -4.676478 4.623589 -1.3952671 -4.0377336 3.5834122 -2.8247368 5.686082 -1.359995 0.6337741 -4.7212453 -1.9821241 0.8617574 -10.00006 -8.666197 0.67972463 6.293364 3.861693 -7.673453 -8.573663 -5.803169 7.5236545 -8.154736 3.034906 5.436155 -0.23480695 7.995316 -5.718157 -0.46021718 -1.0295795 4.4507637 7.2989597 1.9621282 3.7340963 -3.3142264 -2.2839966 7.920936 -9.924851 8.861232 4.069072 -4.6270423 9.179469 2.226181 2.8758261 -10.224336 2.549617 9.062715 3.3324435 5.731731 3.55312 9.147157 7.704174 -5.85753 0.33599716 0.6647312 4.438753 0.063672334 -6.6115327 -6.0387397 4.634885 -4.0282493 0.9490345 -3.9879732 -2.280083 -5.7424583 2.0151074 5.2016406 -1.3584149 5.815818 4.313645 6.126462 -3.463883 -6.484173 1.9109263 -7.2776046 -3.8889294 -11.798617 -2.1098688 8.430966 1.440785 -6.023418 -2.7789915 0.280702 4.1576176 1.0434372 1.4635651 -2.588092 -2.0352693 0.39523506 9.404751 -1.6577215 3.6784601 -4.442439 5.831285 -9.276792 -0.5151284 5.839524 -0.26558483 -3.2494507 0.8580313 1.3307585 1.8317511 7.5416307 6.404516 6.1818185 -6.0528526 2.9039135 2.3677242 8.796563 -0.713702 1.8847733 3.480763 3.5397427 -0.3479762 6.317089 7.8708143 5.6918664 5.9756246 3.8480008 -0.43117607 1.6969633 6.454452 0.56261206 -1.9144348 -5.860069 -6.786406 3.335064 2.7814767 1.3211725 -4.091265 -0.98818445 2.2055323 5.4217196 -4.6076636 -3.5575354 0.11473914 1.9691899 -7.760266 -2.8801706 1.3833039 0.6894635 5.899603 -1.0922453 -1.5248297 4.996793 -1.895303 1.8904907 4.278183 2.2500112 0.6003041 -1.6089269 -9.298728 -4.8577456 -0.8328216 -4.4383826 2.2610378 -5.8944473 -2.1535766 -0.87803006 6.0845895 -1.326784 -5.8180737 2.396445 1.3359579 -2.504157 3.140163 0.02980899 7.3379655 4.6253467 -3.0341017 2.5592175 2.0732048 -6.885359 1.6349998 -4.9158936 -0.45500326 -6.1539083 -5.143207 1.6406864 -2.7081919 4.5841336 -2.7164674 -1.2984207 -0.9140507 -4.7996945 8.669128 6.5294185 -2.4470887 -3.163316 -1.1095809 -2.7419667 -6.278022 -10.221174 -3.1351628 0.456253 1.0728436 -0.07148792 -8.535964 -11.223083 -0.15511599 9.735562 4.8540416 2.9156852 -2.3702364 12.318232 1.0869609 -4.588939 -10.353578 1.5343688 -3.2123144 3.3761988 4.952887	17alpha-hydroxypregnenolone is a hydroxypregnenolone carrying an alpha-hydroxy group at position 17. It has a role as a human metabolite and a mouse metabolite. It is a hydroxypregnenolone, a 3beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a 17alpha-hydroxy-C21-steroid and a tertiary alpha-hydroxy ketone.
135885222	-1.3029363 5.968717 -8.423599 0.00092852116 0.6318169 -10.575779 -7.909094 2.173289 -4.5132236 8.206435 12.070632 -13.924592 -2.0056887 10.200152 7.7085304 -7.005331 1.500141 -2.619557 -16.720865 6.971682 -10.421157 1.4005404 1.4256258 -3.7424395 1.6310319 -2.9849663 -1.4469037 5.8664045 -7.74897 -6.2249284 -6.418513 -1.9415118 2.1044445 6.4370384 -2.4029114 4.8266253 -0.1648045 6.302515 0.9355014 3.840274 -5.0058045 -0.78593117 -2.9967146 -1.0086054 -2.1202414 -0.7245834 16.583689 -13.283575 -7.97811 4.446747 9.642713 3.9610505 8.721813 7.6462626 1.0286763 5.352113 -10.649933 -2.4112267 -10.579675 -2.6779783 8.892412 -2.2684474 -1.3260194 -1.291688 -5.7077227 3.152992 2.514975 9.1113205 -3.804113 5.039421 5.211793 -4.5143657 -5.3275394 -0.08064021 -2.3008292 -7.4939294 -6.219168 7.526651 18.01057 15.200923 4.900379 -9.883124 -6.5351357 4.3070984 -5.278365 -5.325577 -0.51648676 4.0030465 11.345612 1.4903679 -0.9457972 -9.329068 -8.540002 1.7848313 -2.7688775 6.189325 11.001847 -4.8786564 -6.627672 4.372369 -4.152473 -4.736665 -13.3133135 1.2373881 5.3139186 -2.7827566 0.7677497 -4.154376 5.988244 -2.13011 -14.766463 2.5380738 1.5533385 -4.110197 11.261841 -0.42430496 3.9690502 -3.6144955 -3.325503 10.557014 8.095582 -5.213218 -10.453302 -8.007953 9.011158 -2.851837 6.818052 5.162938 0.054057457 5.276196 4.8010764 -0.12152623 -5.4389706 0.62893844 4.944509 0.1808089 5.4632835 -11.117893 0.85404694 5.9880605 -8.339223 -2.7442496 -0.78636855 1.2899411 17.080486 -0.9754091 -5.6188765 4.901489 -5.631038 -0.6772624 15.019029 -12.106146 -11.54628 -2.3600645 -3.6028352 3.3464363 7.7585316 -0.8794881 -2.8556368 -1.5956528 0.93882215 -1.2817221 -10.00141 3.0853696 11.36513 -7.472384 13.631987 3.3977315 -6.552461 -7.382846 3.6102488 -1.4507244 10.670847 -0.86674047 4.6746583 -0.5221646 11.519491 4.7343836 -5.6197186 -2.1095328 8.064067 5.8876147 -6.6279364 -7.1638584 3.6382942 3.2390354 -10.013498 7.017448 5.2194753 -0.17880015 12.821736 3.9779477 3.1372108 3.1733868 -12.582997 -3.9426985 9.263238 -0.59317607 -1.8409683 -2.9127257 -1.8533692 -21.460546 7.5282393 9.605326 3.2563581 4.092481 2.2296607 -0.550137 13.136741 11.958642 -8.680313 13.58971 0.8907439 4.7421303 7.4047055 1.1380162 -1.987496 4.8364606 -3.6562178 -5.285902 -1.6379018 -19.258444 -6.5854044 -0.032276064 -7.592267 -6.763817 10.987374 -4.944357 8.4655905 -5.6029687 8.441697 18.609121 3.1582327 4.2713823 -2.7066286 2.977142 -3.026988 1.3201969 1.1275972 -1.9569234 4.4650865 -13.009688 -8.256017 3.3705428 -3.0353143 -3.5747476 11.46061 -2.0613325 -6.763658 1.9478949 0.14393276 10.406271 8.680579 4.0229406 -9.666302 1.3141105 2.8958914 -8.250231 6.0749903 -5.1233435 3.7613838 -5.913657 -0.8096367 6.049872 -7.497928 -3.9482281 -3.6230683 4.402815 1.6084557 10.554428 5.8844905 -2.243982 3.9351428 18.356085 18.135216 -8.984239 9.057723 6.5694356 3.297137 -2.2725406 -12.264816 -15.739161 -12.245405 11.582894 15.903511 -13.778483 10.045771 -2.335976 6.2409883 0.8060033 9.2012205 -7.305417 14.643394 -6.3136444 1.6555684 -8.675917 -2.812467 5.3600526 11.454159 2.122386	Magnesium orange G is a magnesium salt of a bis-sulfonated phenylazonaphthalene. It has a role as a fluorochrome. It is a magnesium salt and an azo compound. It contains a magnesium orange G(2-).
139100	-0.27874666 1.1248934 -0.20661773 -2.1446805 -2.1011324 -2.1821477 -0.7119411 0.8206387 0.4494526 1.7205076 1.317773 -0.722891 0.34167895 -0.8058347 -0.17756486 -1.7360086 1.249747 -0.3544078 -3.3342757 -0.26004124 0.16407418 -2.410729 -1.0850062 -2.2789667 -1.1426299 -1.0742023 1.0356835 3.6094544 -1.0073916 -2.4124284 -0.062282346 -1.8341075 -0.3199112 1.3103089 1.6658837 1.1715833 -0.38249385 2.9517286 0.8873832 1.1548231 0.11051151 1.9739065 0.26002613 -2.2366047 -2.0992486 -0.3724729 -0.20706302 1.2516403 0.049479075 2.6541963 2.7061317 -0.68850297 1.203126 1.9293083 1.8763607 -0.52997535 0.13465497 -0.98762673 -0.09437929 -0.94128066 -0.15181062 -1.3520653 0.75646853 2.2793334 -1.9945872 1.5795815 2.0104344 -1.2705221 1.6813369 1.2693179 1.2412905 1.9519682 -3.177527 0.72928584 -1.4025269 -0.5401268 -3.3251326 1.3000721 0.853914 1.0432534 -2.823457 -1.2140015 -0.9068522 1.3111441 1.7066219 -1.146987 0.32962134 0.9300717 3.310279 -0.7051654 -0.86110485 1.2015351 0.57069063 2.02521 -0.9203978 -0.3233239 2.3997054 -0.6889987 0.6260766 -0.6115966 1.5195436 -0.6704091 -1.5305235 -1.4812839 -2.3437576 0.2818979 -0.892898 -1.8714721 0.38984907 2.543581 -0.9615386 -0.3339459 -3.239885 0.11517526 1.0525817 -0.31997073 0.43241665 2.0124316 0.35965964 2.5147073 0.5664647 0.38534957 0.3210944 -0.6090331 0.08005358 -3.9078653 3.4825912 2.8603497 0.4015268 2.8579328 2.8057053 -0.17860469 -3.5430365 2.8946939 2.595587 1.0578022 -0.24707437 1.5369873 6.037825 2.5766573 -1.7718188 -0.35518238 -1.9571488 2.06326 3.2070417 -6.3115067 -0.84872293 2.3427434 -2.3753421 0.5530149 -0.17834465 0.32694983 -3.2991843 1.0929587 0.44635558 0.36241898 2.4641266 2.5198488 4.3405886 -1.7880393 -5.0233827 0.545094 -0.9490078 -2.941298 0.724897 -1.2794342 2.9630141 3.2591305 -3.9348252 1.9013511 2.2475343 3.607088 0.77049106 1.7653933 -0.94278073 -1.337018 4.2946234 4.2005553 -2.4403684 -3.028862 0.838959 -0.25839153 -3.1975505 0.79078007 0.5978077 0.8823057 -2.3795533 1.9145079 -0.29489133 1.0321667 1.884244 3.447562 1.4222668 -0.309731 0.3483864 -0.79991156 2.4389312 1.641026 0.63217777 1.0598899 -2.8515506 -0.7061051 0.54448366 2.936336 -0.66224617 -0.9556942 0.8869915 0.9947883 0.6172739 1.6474771 -0.75183463 -0.8951677 0.36323103 -2.5306823 1.0265049 1.367416 -1.3790243 -0.71221983 2.2994432 1.643537 -0.055597834 3.1719744 -2.9500375 1.7291036 -3.4577448 1.2039479 -0.42894512 2.2346704 -1.2290689 1.2362318 1.0382566 1.4078159 -1.921926 -2.2055528 0.6394187 1.6366526 1.960279 -0.63988084 -2.1631048 -1.2533491 1.0000219 2.0338233 0.32161713 -0.9075773 0.21124013 -1.030319 0.7881167 0.74992067 -1.2288522 0.38063592 1.6744705 0.49805665 0.014673244 -0.021283224 -0.5561691 -0.50689787 1.0160316 -1.1716046 0.03787096 -0.8669851 0.53577024 -2.5065322 -0.26724797 -1.3996081 0.48395723 1.1661551 -0.60199606 0.57112205 0.937452 -1.8153434 -1.3671627 -0.8568253 2.168756 2.7684836 1.3471222 1.1512504 -1.5409778 -1.3493425 0.33308563 0.31665474 -3.1810927 1.2347672 -0.45408097 -0.6879803 1.6490041 -0.65034205 1.0662453 -0.8365239 2.4244711 1.0383171 3.5688457 0.64994705 2.4138517 -1.0572952 0.9299605 -3.7110388 0.44476485 -0.00972081 1.5448464 1.8456005	3-oxobutyl acetate is an acetate ester that is butyl acetate substituted by an oxo group at position 3. It has a role as a metabolite. It derives from a butyl acetate.
59649244	-1.8296081 6.0448847 -2.6029782 -4.8248363 -1.0904294 -8.468557 -10.819023 0.2926736 -5.3055997 4.633625 10.038825 -7.2202077 5.343866 6.576136 4.0262074 -2.110624 4.285656 -0.013240635 -13.37245 7.064986 -2.9281907 -1.4185148 0.54287285 -10.176084 -3.5328054 -3.3924952 1.043243 13.228184 -4.483596 -6.6543217 -2.5173173 -2.225352 2.763298 5.0850124 3.0450485 6.268612 2.84279 4.2407103 2.3320627 0.90495443 -1.735295 4.3957667 0.465801 -5.1999493 -2.5756533 -6.175576 6.307463 -6.5008593 -2.4120243 2.9943554 9.503486 -0.3049791 3.807244 3.8117971 0.8659383 -0.9324458 -5.4656677 -4.9392104 -4.9149494 -1.6095167 -1.1882888 -1.0598946 -1.3204205 6.774567 -2.276731 4.2275424 0.20065211 0.5389983 2.0290513 2.2885153 1.9201959 5.5103765 -5.7932177 1.7722286 -4.0154624 -1.3742051 -10.039771 8.158575 7.0876794 10.822909 -0.53215295 -4.579614 0.30402285 2.0525458 -1.1759546 -3.1485605 -1.9999547 -1.8767176 10.761607 -1.7272302 -2.7541838 -4.5505733 3.2523727 4.8462152 0.50212115 -0.092980325 1.7391084 -2.3481836 -6.0022597 -0.53436524 1.387529 -3.271445 -6.9877987 -4.873112 2.190281 2.6600866 1.9317503 -8.486278 1.6576176 5.072743 -1.8331336 -5.0518427 -10.413466 -4.744129 4.470125 -2.7089472 3.8336985 4.861343 0.20671657 5.172097 3.425157 -4.310383 -0.8758385 -2.2989392 8.567467 -9.820032 7.6529922 5.9624925 0.538707 4.1369658 6.9858212 -1.6471792 -9.798571 7.3033843 4.785432 2.627228 -3.5586998 -4.0181017 5.5743976 6.564599 -2.4269001 1.206536 -2.4707727 1.5918527 11.182241 -14.092454 -3.4597523 4.2276864 -7.879719 1.6681229 6.057886 -4.514983 -10.567808 3.6171515 1.7401876 1.3329107 2.6772366 2.7659526 5.3901563 -8.103083 -7.0484905 -0.12406213 -2.940026 -3.4407651 6.701903 -3.413692 13.487901 8.754127 -7.379469 -1.7684357 0.8622043 3.6070728 6.106084 1.6005584 2.30166 -4.5280714 8.493067 1.3356358 -6.0054917 -2.9962978 8.756371 -0.5257766 -6.159588 -3.4078739 4.672399 0.431823 -11.622748 2.790066 -1.8945911 0.2650381 8.505268 0.2499178 1.910634 -3.7995787 -3.0132005 -0.52303505 7.2010407 -2.2422814 1.4791787 0.090387866 -1.061877 -7.7390685 2.2648015 4.4317865 1.5486583 -0.050585434 1.9259295 -2.7017918 8.9024935 2.4893184 -4.026732 7.0691805 4.967366 -1.6359005 5.613222 2.2825334 -4.555738 1.8364131 2.0930233 -1.8756669 3.809469 -4.7345543 -8.176338 -0.37637162 -9.789531 4.6967635 6.022026 -1.9244221 0.6432287 -1.440365 4.650137 10.96267 0.69240177 -4.8923016 -2.5859187 0.88232875 -2.2300103 -2.2247636 -3.7527008 -0.8719833 0.56132066 -3.1192229 0.13719289 -0.32197398 -2.9423907 -2.6648889 3.329013 -0.4661458 -5.4116573 3.8205786 0.83160514 5.4418983 3.7400632 -3.1097755 -4.38542 -0.3934796 3.7397192 -4.1653333 0.8614842 -6.2340546 -1.4827932 -4.8432984 -7.781828 0.23142757 -6.1463537 -0.7425462 -1.0911704 3.7268038 0.7640014 2.770331 -0.30038506 -4.6953325 3.3583667 9.834219 8.01309 -5.764552 2.2023277 6.688104 0.7530343 -0.14886795 -12.984725 -4.1135764 -8.037795 6.8333526 3.2050402 -0.8501541 7.5866785 -1.5942011 3.9856155 0.42190623 3.5341716 3.1524765 5.4589033 -3.6987326 3.4545643 -3.5255253 1.6423728 3.6653287 1.5480547 7.361058	Enoxastrobin is an enoate ester that is the methyl ester of (2E)-2-{2-[({(E)-[(3E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}-3-methoxyprop-2-enoic acid. A fungicide used for control of leaf blotch, leaf rust and powdery mildew on wheat and other fungal diseases on cucumbers, tomatoes and grapes. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an oxime O-ether, a member of monochlorobenzenes, a methyl ester and a methoxyacrylate strobilurin antifungal agent.
137332182	-2.4733431 2.6803432 -3.0703845 0.31660753 0.08793655 -3.6542523 -1.868137 1.1943041 -1.568198 2.2429247 2.6748006 -5.766509 -0.11457364 4.960291 2.026091 -0.6748067 3.304081 0.71969485 -6.935459 1.6090431 -3.04691 -5.1506896 -0.98192513 -4.1642833 -0.8514068 1.9154518 -1.2273571 5.347017 -1.7746782 -3.228124 -0.7547814 -1.4052923 2.4177046 3.2850068 2.3413236 1.4929833 -1.0458754 -0.26371768 -1.7394733 -0.48550203 -1.8576409 1.9181532 2.8970861 -3.9172451 -3.3490813 -2.3187313 2.9353168 0.8789189 0.63427746 3.7057643 2.8754182 -1.2765135 2.353959 2.3925576 -1.0349269 1.4410921 -2.393242 -1.6527956 -2.2908592 -0.78391725 -1.4700574 0.2967762 -0.55005246 3.3527234 -1.7470946 -0.5204289 1.7784424 2.7647753 -0.9311263 0.18039717 -0.9389947 2.890408 -3.6684012 -0.8276164 0.5619712 -3.1111145 -2.8187988 5.942068 4.177214 4.3406577 1.2798036 -2.8809044 0.47957033 2.596798 -0.09466488 -0.58868146 1.6719763 -2.079709 5.820656 -2.6615343 0.32218134 -4.048417 -0.5871187 0.50731647 -0.5977 1.9735608 0.9811891 1.2337244 -4.708866 -1.5455219 0.43113926 -3.9861615 -4.614551 -0.7638438 6.3891587 1.5325494 0.37944162 -3.550415 0.23271058 4.2026997 -4.0485044 -1.7825227 -3.6439517 -1.8839706 5.4057126 -3.4179947 3.7697194 -1.0437766 1.880059 5.3203487 1.0671157 -0.05557507 -5.576959 -1.4038802 6.21092 -6.6677766 5.6922035 3.3966424 -0.28758943 3.3803296 4.352865 -1.5227158 -4.5305333 1.9235944 6.5457044 3.0423632 0.38423255 -1.203435 4.1973987 3.8576887 -1.9086479 -1.0245119 0.2904951 3.9835384 7.253405 -3.6465716 -2.9199896 3.2452533 -5.2210727 0.19228011 4.1070075 -2.883388 -8.585139 0.68143415 -1.317243 0.1247762 5.25723 1.420982 2.029091 -5.8901787 -1.2218035 0.5536875 -4.1098533 -1.4332544 1.3076464 -1.4471543 9.10535 3.5184164 -3.5906854 -4.134301 0.24125156 2.5220332 4.33181 -0.8110414 0.99679184 -3.8005648 1.672955 1.7951316 -3.3989975 1.1541973 1.5299244 -0.20855547 -4.671337 -3.261148 3.955689 -1.224944 -3.9426756 2.134394 1.6549355 -0.1644778 5.673207 0.8268668 0.7836176 -1.8492653 -1.7676274 0.6653527 2.8424895 0.29464242 0.102895334 -0.34424937 -0.06266159 -5.8782425 2.847532 3.6299443 0.84621406 0.4161315 0.9623219 -1.7225584 2.7661116 1.8026536 0.3817594 4.2822237 0.8406546 -1.4646146 3.7615106 1.4788468 -0.9368857 1.8870794 -0.55798614 -1.3069772 3.333076 -7.718448 -4.490451 -0.92405766 -6.071273 -2.1284878 2.1224322 -2.0665767 -0.66231185 -0.8236456 0.8326066 6.13982 1.212436 -1.4071736 -1.8029506 0.35098046 1.3245306 0.05447401 0.5434641 -2.063262 0.29163817 -2.459468 -2.6285968 1.8436908 -1.5441468 -3.0529766 1.3070625 0.5920379 -2.2195399 0.7534239 2.8500838 3.4240336 -0.8268473 1.3427857 -2.4509645 2.6084502 3.124973 -4.5019245 0.17255476 -3.1908426 -2.4693372 -2.2127798 -5.971262 1.43471 -4.1736913 -1.6978374 0.86106086 2.0823493 2.416571 1.7027868 0.9964393 -1.792603 -1.2941712 5.66263 5.7227697 -2.9699485 1.9863896 3.838781 -0.03823178 -1.6878649 -6.1284666 -5.3524694 -2.8755546 3.6005177 3.6045167 -3.4460094 -0.74963593 1.3848553 5.860522 0.9873509 1.7491664 -2.2647614 6.712915 -0.21477605 0.25717676 -4.5858774 3.434679 -1.0239211 -0.2744015 2.23966	3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one which is substituted by an amino group at position 3, by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a biosynthetic precursor in the synthesis of mycofactocin. It is a member of phenols, a member of pyrrolidin-2-ones, an aminopyrrolidine and a primary amino compound. It is a conjugate base of a 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one(1+).
56945466	-1.2416868 3.245537 -3.1187022 -0.7524195 -1.6219546 -3.112812 -2.7913423 1.5360235 0.3054505 0.41644007 4.2110095 -4.65029 -0.1858592 8.265819 2.2998497 -2.6923244 5.1568685 1.2052628 -6.8192277 1.9171933 -1.486676 -3.860951 0.34522325 -1.2466383 -0.2141212 -2.32618 -0.6812031 5.452303 -1.5934029 -4.3500524 -1.9849505 -0.9066888 1.7366385 2.69728 1.7377725 3.5649822 0.43701774 2.0969532 -1.4036853 -0.460946 0.3557082 2.1175606 2.692243 -5.5836 -1.3957593 -1.161969 3.6997936 -1.0021001 0.9581183 0.8951458 3.9798179 -1.155658 1.6724114 3.3780937 -3.090917 0.67986447 -2.6196108 -3.6963673 -3.069167 -0.24780868 -0.30830076 2.0545964 -2.2608585 1.9846305 -3.0597832 1.021176 0.08991982 4.06069 -1.6158354 1.6327167 -0.4230421 0.77295816 -2.376284 -1.4047551 0.036259178 -2.4447384 -2.2642536 5.9913545 5.0668464 8.020159 1.4483073 -2.8144417 0.5436028 2.6447587 -2.292533 -0.3089525 0.4441044 -3.0692914 4.048713 -2.472718 -0.7165215 -2.5546372 -0.7722744 0.5470929 0.27493185 3.322223 -0.17133108 1.5943468 -5.305039 -0.12001247 -2.715383 -5.138583 -4.716771 -0.98267066 4.079842 0.97703755 1.1434932 -4.4105883 -0.5123495 1.504797 -2.6953428 -2.4535904 -3.0741246 -2.6840682 5.848293 -2.3969903 3.2293832 -1.2115798 1.2827966 6.3637266 2.2149823 -0.6586748 -5.5450387 -0.9940559 6.578294 -5.207737 4.6817155 1.2600383 0.8034002 2.6059566 4.504784 -1.1238767 -5.8669744 0.49741584 6.892272 3.1863174 -0.5184741 -2.583963 1.5534781 7.431442 -3.0564198 -1.4739329 -1.1109695 3.2805629 6.3606563 -1.9801755 -3.1143606 1.209758 -3.9974985 -0.16833627 4.614567 -2.5206943 -12.117936 1.5433723 -0.26968333 -1.9554533 2.8123164 -0.019929647 0.31976902 -6.265856 0.6781275 2.2390826 -2.9598577 -2.7559571 1.773513 -2.1880248 6.6440864 2.757011 -2.819043 -3.6070786 -1.018857 0.8283208 2.9858851 -1.9978561 0.7622845 -2.804082 1.5261595 -0.2474364 -1.6676614 1.5490702 3.7594154 -0.947038 -3.4699843 -1.9803169 2.3486898 -2.3032665 -7.475437 5.086503 -0.42001688 -1.4034603 5.5197387 0.44104627 -0.069317274 -2.7524505 -2.5942852 -0.9188242 4.813106 -1.9464514 -1.4716531 -0.39987254 0.65406287 -6.6102686 1.5962205 3.1278198 0.6379882 2.9897056 2.000474 -2.5412986 5.1031036 1.2928724 0.026597574 6.798491 0.30725518 0.24244604 4.68889 -0.19025862 -0.28854895 2.5245736 -1.6165612 -0.56179523 1.4754106 -6.179034 -3.344542 -2.6992888 -4.5002236 -1.6607894 4.1531444 -3.096726 2.4458375 -2.523103 1.8347069 5.154627 2.5633104 -2.2658854 -2.0405853 -0.83268046 -0.060117826 -0.92246777 0.6268692 -2.9252574 0.27171075 -4.47338 -4.6011066 0.13464965 -1.7158858 -2.984341 2.8301446 1.7198298 -2.100387 0.15145169 2.6433415 3.356734 1.3069534 -1.3224484 -2.5818207 0.9679567 3.1138358 -2.8113582 2.147211 -4.3837924 -0.7937342 -3.2347336 -6.219347 2.6228964 -4.835431 0.082252264 0.2537052 1.1300949 0.82571244 0.40697172 3.4708922 -1.9900405 0.36734086 8.222181 5.561341 -1.3624421 2.9144914 5.1858125 -0.16399407 -3.530887 -7.924075 -5.2572165 -3.6664271 4.5519204 2.1609626 -2.822196 0.20733514 1.0354514 6.0643716 0.3573303 1.2203709 1.4647532 7.2031145 -0.896163 0.6007972 -3.1581655 1.837979 0.6170252 1.3332194 4.5074835	Bruceolline E is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an alpha-diketone, an indole alkaloid, an organic heterotricyclic compound and an aromatic ketone.
135398592	0.9000862 7.0466857 -0.945289 -0.51711214 1.7973514 -9.151225 -4.2604594 5.1554327 6.019426 3.090597 3.3903816 -7.9648447 -2.445895 10.151622 2.0516899 -0.89834636 2.9308 -1.1210585 -15.345001 5.052944 -5.153461 -5.897523 -8.312624 -3.5437496 -5.226866 -0.2808736 -1.6480325 5.422757 0.7276844 -5.2281437 1.931921 0.5560504 2.9281886 4.449724 8.84508 1.1161999 -0.4464339 4.307572 1.4183496 -3.8348956 -2.8512318 1.0450921 -0.2897154 -1.1936047 -3.8472738 -0.006037459 1.7425222 2.3246305 1.7416003 4.3642755 5.0198164 -3.397709 3.418754 3.8432927 3.2371042 -2.417697 -0.81359303 -2.0954642 -3.8994665 -3.095635 0.06989086 -0.81075215 2.3964436 3.1285095 -4.056427 -1.3830354 0.45964208 4.0848284 -0.33904797 0.10942979 0.41856942 1.018061 -5.923331 -0.2768815 -1.242782 -0.60465467 -5.754352 7.099046 3.8278956 3.1872451 -2.4557655 -5.347074 2.2889194 4.912748 -1.0467757 -0.37331977 5.812687 1.6564893 4.727003 -5.950717 -1.4614255 -1.6819112 1.0143003 -0.42021105 -2.517429 0.246104 1.7599701 -0.20898798 -1.4710342 -1.2530569 -0.047677733 -0.90075773 -7.434163 0.053816535 6.2564883 -0.084003046 2.6559165 0.2273576 0.005427122 5.69202 -4.8114476 -0.82910705 -0.21888137 -3.0094216 9.542277 -3.8395875 0.58257806 1.3129399 7.5779643 5.5687146 6.4859133 -1.1132009 -11.821221 -1.8145876 6.4332776 -6.2962675 11.329189 2.9865582 -2.0940185 5.9563165 2.6478648 1.3753915 -9.278323 7.3411336 13.0019865 2.0169642 4.0191317 -0.51389146 7.964814 9.279531 0.3769862 -2.815111 2.9685874 5.9564304 9.858161 -1.4582871 -4.4451914 10.184668 -8.889002 0.66310126 6.6164293 1.5008996 -12.788331 -0.38921076 -2.2901642 0.9821189 10.308182 5.3367295 5.956267 -5.2581944 -3.7795446 -1.9794779 -10.518914 -3.1090188 1.2476212 -6.3244467 14.178015 4.649674 -3.0272043 -2.1120145 0.864429 -1.7340393 7.030556 -4.9803767 2.3018293 -1.3906015 4.7293673 1.6033298 3.1307337 3.707354 -1.6349696 -0.35626206 -0.24497439 -2.168014 6.427727 -3.898457 -0.9568143 -2.0169191 0.9144926 -3.5368352 8.770525 0.5846428 -1.0985372 -1.0108044 -3.792329 3.919436 -1.6936905 -3.5357933 -0.46387026 -0.074743554 2.9553366 -3.8782945 3.9589167 5.3265533 2.9282484 2.2177763 1.3148153 -5.6920977 4.2666745 3.477392 3.1073718 4.443879 -0.5913891 5.882285 1.1646469 6.2786307 2.9974232 3.2627263 -1.8085537 -3.4091852 -0.65490866 -11.69431 -3.3559897 1.229643 -5.6534247 -5.8367624 -1.6156446 -4.7605724 3.1654282 -3.8883307 -1.093529 3.1379552 0.572245 0.8164786 -1.9684756 1.1418215 6.067562 0.24986991 0.3551767 -2.448782 0.8695258 -6.493548 -4.179799 0.006813079 2.3996897 -0.38628596 2.461704 -2.1876123 -0.8475227 -1.0471706 5.2365246 3.4327652 1.6985157 1.0593596 0.8529841 4.57822 0.24747947 -9.573087 -2.883845 -2.3252268 -3.249073 -3.0260234 -2.9263036 3.6517172 -2.1782615 -1.806245 1.5151888 1.3091272 1.4222081 1.0284271 1.3346893 3.3938637 2.0329475 -0.27634543 8.978228 1.3444084 4.117487 -3.2991014 -0.3445678 0.24315724 0.49296522 -4.1925035 0.21319802 0.71861315 2.916061 -6.418677 -2.6973736 -2.7367768 3.2669437 -2.4559963 0.54333174 -1.9588326 8.859819 -2.6698554 0.06258565 -5.93272 -0.4680295 0.49065343 -0.7913617 1.761596	2'-deoxyguanosine is a purine 2'-deoxyribonucleoside having guanine as the nucleobase. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside. It derives from a guanosine.
52923858	7.536924 10.479634 5.1082516 -15.319096 9.23851 -10.397808 -5.76586 12.896611 -11.773326 8.373566 16.573048 -18.106201 3.8405015 -2.1658747 -2.6057386 -10.749749 -4.6250424 13.895457 -24.491365 -0.8165349 -12.005255 -9.497226 -0.37156087 -27.923122 -9.59838 18.75789 -1.0524707 23.13928 -14.250783 -13.990724 1.5730544 -11.326351 -3.8613298 12.476568 18.472904 14.475845 -10.974273 35.86548 -5.3224287 14.254554 -6.8383455 -20.970976 -4.4347796 -7.441754 -24.979717 1.4395025 -1.7101407 4.5065346 -1.1846147 11.067337 19.13565 6.107018 15.696282 9.476624 13.509332 -19.51857 2.557586 -3.8356447 -1.3300428 -9.98558 -3.2515297 -25.075718 3.8141956 29.100683 14.310627 2.7159872 -0.75470126 -5.675831 10.777325 -7.320277 -0.99866176 -2.9651783 -11.368045 15.430819 -3.4027822 4.601986 -6.595559 14.560191 4.1931887 5.606519 -14.798477 -2.9325955 0.78680485 14.411125 2.887722 -0.59278774 10.844659 8.613615 30.437794 -13.40577 3.1751916 14.265383 16.257954 -5.5559115 -2.3995996 -1.3777937 7.6451693 -1.4254186 15.286957 18.696123 14.023975 12.173813 -9.88274 -1.2697308 -24.06651 11.263436 5.6477118 -1.5930184 11.010655 25.357788 -14.263693 11.486975 -22.358051 -3.5727377 7.0887747 4.3383627 -5.747983 7.678036 14.199911 21.26609 30.208965 6.856743 -17.66129 -0.10659011 10.496271 -42.994724 21.747377 28.758936 3.090284 18.921286 27.0368 -18.93973 -10.327485 11.02514 16.988585 -3.4816322 12.5014515 6.8330617 32.115463 0.9021565 -16.439753 3.987351 1.1315671 10.063092 28.27013 -35.25487 -8.969739 29.30228 -21.471762 2.531362 9.258588 0.87959146 -19.05031 5.3997135 -13.672163 11.492924 11.822642 26.859344 36.541313 -2.3468082 -22.006912 8.221344 -16.12848 -17.561901 21.101215 1.2120281 12.165792 23.823654 -11.74879 18.891287 14.717265 23.339325 -2.493106 2.4456089 -5.6572866 -2.5584223 36.49584 10.253268 -26.404284 -29.746685 2.4516945 5.42687 -11.265215 -2.7076719 16.846817 11.087212 -6.733623 2.9248 11.339371 19.373867 7.824705 32.740997 -6.384178 -2.775589 -1.238693 2.4530005 1.4795034 15.905302 10.542494 4.890055 -18.379417 -2.7770474 8.059125 7.1650157 8.251218 -14.864318 1.3045278 -0.9555487 1.5720289 3.3593142 -12.677365 -3.5909493 10.235943 -21.403837 -2.8005161 -1.299283 -13.668815 -0.21545348 23.745995 -7.953362 -8.317427 14.426782 -12.837717 9.062283 -41.92729 1.9387575 -13.31327 -1.3513415 -11.850609 15.850303 3.732805 7.6868863 -12.389173 -12.84215 4.1506495 1.3769802 28.360418 -0.57111746 -12.148748 1.6037242 -1.5815299 -5.588319 9.036935 -8.564288 9.017207 8.373393 5.223694 -4.8154006 -7.24365 18.718489 11.236893 0.1931557 0.54416245 3.078537 3.5312924 -5.5550265 12.987695 -19.12831 -15.856978 -11.124058 6.2076526 -12.769387 -1.130306 -12.5265045 19.094664 -1.1537207 1.8921616 -15.606629 17.26435 -8.003735 -13.39714 -7.4830947 6.5034003 3.7617574 5.1011915 28.629993 -8.803056 -13.693047 17.41733 -10.482237 -8.4032545 -5.109107 -11.050685 -5.550503 20.344015 9.630742 6.464022 -4.924882 13.309507 11.572011 19.260712 7.9354825 13.983587 -2.7058606 13.248192 -16.808867 7.6757097 3.8773112 9.31269 13.413596	1-icosyl-2-[(11Z)-docosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-42:1 in which the alkyl and acyl groups specified at positions 1 and 2 are icosyl and (11Z)-docosenoyl respectively. It is a phosphatidylcholine O-42:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a cetoleic acid.
71768213	1.1804453 6.34087 -2.1042275 -2.5094142 -1.4738315 -4.792426 -7.683673 2.712227 -3.8172872 5.1280904 3.8220935 -5.5969157 3.3750327 10.147345 2.9967237 -3.267493 6.3094378 1.0623796 -7.145862 5.3710327 -4.7091584 -2.521653 -3.619952 -7.3429394 -2.5046191 -1.7834795 0.56625617 8.517883 -3.0528657 -4.159601 -2.7036588 -1.6126237 1.4114394 4.311681 2.3341494 2.6977615 1.7235093 5.608267 0.29589635 0.1954269 -0.5794679 1.0969456 4.4399962 -4.4574223 -1.4761727 -3.1141462 4.6014767 -4.1827164 -0.23229288 1.7978142 7.220525 -2.3249288 3.9738913 4.046819 -1.2750086 -0.72106534 -2.0534732 -6.200477 -4.795949 -0.9348213 0.073314205 -1.7250636 -2.7825346 6.6950145 -0.3430673 2.9404402 -2.6783862 0.8798138 1.8154085 2.3373995 0.52864695 3.1056132 -4.247861 -0.80756944 -1.0950389 -2.754782 -4.9351225 7.5132165 5.8041177 8.394603 -0.49804002 -3.9143987 1.931282 3.8280396 -0.6708847 -2.4639146 2.335005 -2.2739377 8.071883 -2.5080945 -1.3822845 0.31333065 1.9296887 1.7510836 -0.8570445 2.8854656 -0.6882369 -1.5917653 -4.5549254 0.0015109032 -0.82382715 -4.6809797 -7.504488 -2.7619884 2.5250938 1.6617526 2.966524 -6.644698 -1.1589216 4.350477 -0.7407306 -3.8345819 -7.025598 -0.9215639 6.0172687 -3.6552756 4.2929068 0.19077364 3.0139418 6.191862 3.1081681 -1.1359732 -6.4916677 -1.3630968 7.116061 -8.670313 6.681283 2.7927103 2.1797912 4.4642305 8.497707 -1.5147593 -10.5431795 4.209877 9.37635 3.5469027 -0.74311525 -1.2040064 5.463368 7.1003313 -4.328825 -0.20089963 -0.043730766 4.4659605 8.653794 -7.053596 -1.6932241 2.650954 -6.5887647 4.393918 5.2560225 -2.714208 -13.400475 2.2382667 -1.3653893 -0.9499353 4.4407587 4.519104 4.373653 -7.0004163 -4.008386 2.0163293 -4.3346415 -5.8210516 3.5453887 -4.7739997 8.815755 5.2246776 -5.4623413 0.04742867 -1.5213183 0.9363071 4.875374 0.07378999 3.1530576 -3.422753 4.406518 1.7193304 -3.2223532 -0.624015 8.371801 0.7150587 -4.0723305 -3.2733877 6.9509006 -3.8800516 -10.717573 4.9871616 -0.036427625 1.1809169 8.770986 2.1498835 -0.5974241 -2.9512389 -4.5556636 -0.64214844 5.763556 -0.96291333 0.7542114 1.0185481 0.20394588 -9.021575 2.527196 3.4073446 -0.73721594 1.7008781 2.7688577 -1.8954012 6.3103147 4.6668506 -1.612972 7.383902 2.8759375 -1.6655527 5.7112184 0.62241334 -3.2949574 0.63270044 0.8841386 -1.8495146 3.0276794 -5.833952 -4.881345 -1.3033819 -10.608561 0.10461484 3.4271815 -2.6444266 1.4374453 -2.5852823 2.2290125 6.008695 2.871053 -5.5466294 0.23242456 1.798211 1.4783105 -0.649248 0.8010253 -1.5584662 1.9909204 -5.0945687 -3.6430492 -1.683875 -3.0121353 -4.17711 3.6060343 0.62519526 -4.239296 0.9787109 3.7865028 4.6810603 3.2467797 -0.56021625 -1.1671896 1.2079754 4.2420893 -6.36322 0.6806818 -6.1568437 -1.2212055 -3.1186545 -8.277835 0.46969736 -6.6727686 0.66650534 -1.4376519 -0.82426804 2.0289578 2.4891455 -0.11100717 -1.2925624 1.6437541 7.3889904 6.853243 -5.7272305 1.881793 4.507524 0.16786692 -3.510952 -9.269134 -5.372047 -6.703726 4.3474145 3.5635512 -3.514573 2.7837818 -0.9732482 4.086706 -1.3330408 1.9578593 3.069012 8.718745 -2.216681 2.2051358 -4.188101 2.8853464 -0.13044378 0.22466135 6.2251673	Dehydrosecodine is a member of the class of indoles that is methyl 2-(1H-indol-2-yl)prop-2-enoate in which the indole moiety has been substituted at position 3 by a 2-(5-ethylpyridin-1(2H)-yl)ethyl group. An intermediate in the biosynthesis of aspidosperma and iboga alkaloids. It is a terpenoid indole alkaloid, a methyl ester, a dihydropyridine, a member of indoles, an alkaloid ester and an enamine. It is a conjugate base of a dehydrosecodine(1+).
5281769	2.463345 7.9619455 -0.4428752 -7.0674663 -2.9728703 -15.861039 -4.8033085 2.6039665 -0.2912095 5.7070627 14.700686 -10.345013 4.3452625 9.924956 8.642572 0.6338247 9.25318 -0.93446076 -19.28139 11.266459 -5.0454807 -13.298643 -2.4279246 -10.241744 -3.6981957 -1.0616231 6.031225 15.514189 -3.532 -6.683821 -0.38396317 -3.95438 2.9467974 7.9470434 10.020289 4.2843537 2.7850826 6.695531 2.510593 0.6054058 -6.606339 6.1188025 3.6398497 -6.9649878 -0.2338666 -0.84858555 6.6254435 -2.2687774 -2.522262 9.935286 11.996786 -0.6943996 1.3790451 3.5983577 1.6186767 2.884526 -8.909169 3.7320762 -1.1417229 -1.1673154 -0.023970097 -2.8525891 -2.0496547 8.339448 -5.8171554 1.0128722 3.3960552 1.5166357 1.5187776 -2.0301359 5.3908367 1.2300451 -7.8428936 1.8366225 -3.7331157 -6.5269003 -14.860954 15.03319 9.912805 12.534037 -2.6193628 -8.0271845 -1.3550527 3.4019272 2.4984243 -5.476321 -3.8950799 -3.9440444 12.66777 -4.597061 0.22742815 -7.2488604 0.5560104 3.9398541 0.25003538 0.37280914 6.5435953 -2.710496 -11.544085 -2.5607853 5.8484416 -7.7125454 -11.826965 -3.4042072 5.930805 4.411293 -3.552754 -8.313288 2.1622577 1.5127182 -5.962307 -1.7245064 -3.6992307 -2.9348032 12.60518 -5.8862243 0.39967978 5.0250998 5.2706957 9.869101 5.9750657 -1.7181342 -6.656599 -5.4168296 10.920062 -13.951922 9.3843775 10.981649 -8.302179 5.289801 2.0497973 0.8837584 -16.932003 2.8449833 15.981157 6.9653797 -0.26700693 -7.786948 12.080285 12.150964 -2.4605443 1.6749597 -0.47145176 4.798908 16.5087 -15.534764 -7.4947796 6.6837416 -6.517356 1.7249537 7.4890337 -1.142952 -16.379604 4.15357 0.21804859 4.8368216 9.287045 5.2587028 6.8019333 -10.134515 -10.522663 1.299435 -1.1717608 -2.6060293 7.274734 -4.210923 20.355762 10.416695 -9.510239 -5.7993975 1.313399 9.025046 8.342113 1.068818 0.32852694 -0.045984015 10.360673 4.784058 -6.493002 3.271434 4.274273 -4.5513783 -16.920769 -2.6652534 3.9488564 -2.1848211 -9.095772 -0.13836649 -2.0121021 0.9533507 10.763721 4.345732 5.4978094 -0.58724266 -3.066989 4.9694667 13.045203 -1.3405879 1.8957902 0.7295922 0.9300434 -6.424968 5.2788806 7.4220214 0.5890702 -1.8884919 2.7069252 -4.460033 9.236185 4.6583824 0.20774406 5.8598437 0.52280086 -4.23176 6.4445224 1.5910072 -3.3176548 -1.3237736 2.5317612 -3.2311935 3.179554 -3.507941 -11.094461 3.4861803 -9.66744 -1.3146322 0.7674338 3.4622111 2.0794244 -0.6892758 8.11192 12.73869 2.388975 -3.3251529 -5.4509163 -0.48204914 -0.47589594 -0.5637776 -7.072137 -8.303617 -1.180784 -4.291509 -4.065932 0.9519329 2.7702 -1.7779964 -2.2875152 -0.3940079 -5.532727 1.437429 5.077176 8.061471 -1.2489874 3.1018524 -2.1445687 1.6459519 3.929862 -8.878427 -0.115198314 -4.8798103 -2.721878 -8.956643 -7.7597814 0.09016654 -8.108781 0.67409164 5.7116737 1.52367 4.992306 1.500749 2.299567 -2.7954476 -0.14880727 12.572619 8.140648 0.47384498 2.3994496 5.6629596 3.4540682 -0.24062318 -11.689898 -4.7038674 -4.175191 6.697226 5.9286656 -7.4010315 3.2410789 -2.7919965 7.6765633 4.213847 3.159295 -3.2322662 11.196907 0.102379285 1.0553664 -11.11112 4.3219485 -4.8322754 6.6116676 6.8501806	1,3-dicaffeoylquinic acid is an alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 1 and 3 of ()-quinic acid with two molecules of trans-caffeic acid. It has a role as a plant metabolite. It is a quinic acid and an alkyl caffeate ester. It derives from a trans-caffeic acid and a (-)-quinic acid. It is a conjugate acid of a 1,3-dicaffeoylquinate.
52929751	3.935 9.473997 1.9307816 -5.6751575 0.985076 -7.3928065 -2.78663 6.3533936 -3.4753757 5.294346 7.877161 -6.67004 1.5599421 -0.9733794 -0.8094938 -3.6277423 1.6379164 5.5925784 -12.371624 2.333472 -5.5919704 -4.7432423 -2.1048052 -10.567987 -5.648964 5.3776474 0.63866395 9.352996 -5.951888 -6.210147 0.33207113 -3.9203613 -1.9413044 6.168402 9.683006 6.2711587 -2.316466 12.591084 -2.2091355 4.369907 -2.7085466 -5.326532 -2.4763682 -4.486459 -10.526273 1.472524 -0.4402519 3.0845637 -1.4916041 5.5136056 8.847596 3.8030813 6.52078 5.7604628 6.042363 -6.6510468 0.7696832 -0.3796165 -1.7094204 -5.2306685 -0.27427772 -10.988999 3.114619 14.029276 4.0932794 1.1256924 1.1107746 -2.4753816 6.0494976 -1.3655934 0.75785285 0.77693856 -7.4271793 5.7086396 -1.8420626 1.8714647 -4.533491 7.619259 2.6815667 3.013651 -5.558057 -1.6998074 0.7133614 6.3160872 0.7902273 -1.0382642 5.299382 4.1742253 13.2886505 -6.9564896 1.221102 4.0323906 6.4831266 -1.8049341 -0.97644734 -0.024950027 4.488953 -1.2338188 6.299337 5.21424 6.7745295 4.530939 -6.7156734 -2.2740076 -8.199466 2.7919292 0.92685515 0.58897114 4.0347524 9.136136 -5.278724 1.6618809 -9.186137 -1.7172697 2.1617103 0.30241597 -4.227003 3.6267896 6.3559 8.130432 11.941952 2.9267824 -7.805592 -0.21717228 5.282298 -15.0763035 9.222387 12.546065 -0.9307731 9.069591 10.879929 -4.71728 -5.8635373 5.7486153 10.590301 -2.8459868 4.9046206 2.5522692 14.637888 2.7108846 -5.5561004 0.34875128 -0.66749716 5.30256 12.599783 -16.572542 -3.9580152 12.259888 -10.111165 2.1267414 4.173747 0.3534814 -10.464622 2.3912294 -4.153971 4.6328726 7.5455604 12.267731 16.303839 -3.0837376 -11.714901 2.9967272 -7.1433706 -6.6605453 7.9061704 -0.79778093 9.196112 8.113699 -6.8892198 6.302678 5.5762615 9.89366 0.94350564 0.2162043 -3.0433936 -0.55884075 15.33774 5.5484743 -8.175915 -9.791113 0.18489453 1.2060934 -5.809656 1.1355373 8.004991 4.324713 -0.5478941 0.07483475 4.6308823 6.5598054 2.3155067 13.618306 -0.33913815 -1.6946666 0.3594841 2.923564 4.103474 5.5149736 2.0296648 1.3625102 -7.1998653 -1.1470196 5.2330046 4.281779 3.1960137 -4.742757 0.28437966 -0.086214684 1.9936631 3.1138837 -2.7658217 -0.003524959 4.0606766 -8.263505 0.19287413 -0.7008495 -4.902932 -1.1961114 11.456074 -3.4600065 -4.752782 5.7834196 -4.885728 6.397243 -17.217663 0.59925264 -6.081476 1.8541585 -5.6058745 5.2355657 2.188312 3.7541606 -4.3400497 -4.74925 0.9092651 -0.43533587 12.153786 -1.8175627 -6.175001 -2.6857064 -0.7244934 -1.2899042 3.1461174 -3.479976 5.5457745 2.8128674 -0.68129337 -2.1689088 -2.1082103 7.9661894 6.676876 -0.054123886 -0.78759366 1.4251937 1.7909839 -2.8411188 6.316173 -8.980925 -6.1956573 -2.5574608 2.2593365 -5.858238 -0.91563094 -4.393903 6.236929 -0.6332597 2.5218298 -5.7324357 7.0219326 -5.0433416 -3.696455 -1.6883887 1.840273 -0.7279457 3.976926 13.709481 -4.0246134 -6.9281735 6.7927876 -2.7177722 -3.166232 -0.648742 -4.5175166 -1.380585 9.146655 2.0223534 2.3969948 -3.0808194 6.861805 4.7979355 7.6762514 0.10504198 7.4225135 -2.320578 4.072776 -6.222223 2.1618369 1.2128248 4.546991 5.882939	1-palmitoleoyl-sn-glycerol 3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as palmitoleoyl. It derives from a palmitoleic acid. It is a conjugate acid of a 1-palmitoleoyl-sn-glycerol 3-phosphate(2-).
6452921	4.497777 11.471106 -3.7213204 -3.5120308 -2.3720372 -5.021078 -11.193131 2.8031251 -10.638271 4.3945317 8.253816 -5.6566668 0.5928531 7.4680777 -0.03065142 0.37709063 7.5354524 3.7936757 -5.597431 6.612115 -7.6338263 2.2002878 -4.840788 -8.499123 -2.6801682 0.2187635 1.2244543 11.376496 -2.9879405 -2.9487681 -0.9147858 -0.11205246 3.1784086 4.6834273 4.7112784 1.4092685 5.0224347 -0.58725864 -1.3756173 -0.9049978 -5.13635 2.4741144 5.1279917 -2.552603 -2.3382194 -1.9928044 6.8213105 -5.628185 -3.4384282 -0.3017454 8.094262 0.27995104 0.46374142 0.29324445 -4.912812 1.1927124 -2.547377 -1.8577509 -7.0773025 0.1907797 2.8664663 0.86435395 -1.9928142 5.5583925 -0.41503954 3.716265 -2.7603643 3.1338716 1.1295915 -1.9614596 -0.48887292 6.9598885 -3.4216485 -3.1591644 1.4996254 -4.619667 -4.54363 12.250413 8.67143 8.806075 -0.7322921 -6.664019 1.0717362 5.9448524 1.1176742 -6.294671 1.3771718 -5.9819427 15.226376 -6.6841173 0.10284427 -8.344214 -1.7704957 3.8438177 -5.4757237 6.44244 -5.4765806 -2.86323 -9.2978325 0.586962 -1.0171697 -9.361949 -8.541793 -3.8911405 7.0896626 2.728482 -2.2854364 -7.0453935 -0.6889688 5.1930256 -2.0838816 -5.817309 -4.2807927 -2.3148656 11.235068 -8.026826 1.6708536 2.467715 4.177821 7.637109 -0.14937162 -1.3791215 -6.7948685 -2.5546978 12.82578 -11.546516 9.971792 7.352011 2.0243094 5.508893 6.1028786 -0.03903474 -14.570634 6.969924 11.105774 3.684571 1.703107 -5.4048448 0.85898817 8.619158 -0.053268593 -0.5821613 3.32732 9.465399 9.210299 -5.6908545 -4.6231756 7.354635 -4.780754 2.6640592 5.2957244 -4.3352747 -11.941602 0.27991658 -1.8363069 -3.803815 3.7711077 -0.76203763 4.0630794 -10.613119 -4.299405 -0.21812151 -10.594278 -4.5551972 1.5370798 -5.75907 13.332397 6.3179913 -3.2593422 -6.0923333 -6.3842616 -0.72948074 7.5004954 -2.2156029 3.3425715 -3.208317 0.41061896 2.9487805 -7.672351 2.4209507 9.351449 0.10222256 -9.050844 -0.14522938 7.3889637 -1.7417669 -4.7914643 1.639636 -4.094259 1.1871659 10.724181 0.72128785 5.8426986 -5.2944384 -8.225106 0.66125077 6.980569 -1.323849 -0.7257533 1.9866829 5.7956376 -9.213541 3.5932171 5.3165035 3.7071981 4.5549026 3.2498875 -3.7195375 3.9463398 6.721114 2.2800598 5.6094017 3.1825523 0.9574546 10.724887 0.28887898 -0.14522924 -6.084862 -4.9366345 -0.9488681 8.604193 -9.160101 -8.081457 -7.793693 -7.456379 -1.6906565 3.9014924 -4.4395385 -1.8880048 -1.0177934 -1.9345186 5.8146687 5.428116 -1.0296845 -1.5404342 0.7142376 -4.102103 1.0836821 1.2526658 -4.6630754 -0.928586 -10.048563 -8.670107 1.0491229 -5.572636 -2.7259822 3.6043808 2.7457845 -6.011707 3.7512426 7.176055 9.121344 5.5613236 -0.9396301 -6.4150686 3.3742344 8.854881 -8.872927 0.37290576 -9.020186 -7.3523283 -2.040562 -9.832873 3.4912612 -12.295821 -2.994877 -2.7433252 -0.5696826 5.1863794 6.687898 1.2043602 -2.3846228 0.03576258 9.17954 9.759084 -7.2330956 -0.7474059 2.6539912 -5.038818 -4.13401 -14.100082 -7.335824 -8.862176 7.0159144 3.264383 -6.4275355 2.389417 -3.1380892 6.4916143 0.8254413 0.49453306 -1.6093688 8.812773 -1.0704252 1.6067457 -7.141042 3.0118632 -2.7847455 -1.2263666 6.341203	Celacinnine is a spermidine alkaloid that is isolated from Maytenus heterophylla and Maytenus senegalensis. It has a role as a plant metabolite. It is a spermidine alkaloid, a lactam, an enamide, a secondary carboxamide and a tertiary carboxamide.
10215446	9.9122925 8.947178 2.887319 -8.75117 -7.6044016 -10.069501 -11.762162 1.9626695 -12.162844 12.616993 21.994095 -7.0611234 13.604514 6.0121684 7.0789413 -10.694041 12.494154 1.631248 -16.922106 4.1481204 0.6084229 -7.54009 -4.1718035 -9.668885 -12.547053 -0.34339476 13.310836 21.288906 -5.230494 -11.658145 -3.8677514 0.8663791 -4.542352 3.8351746 20.461859 8.903671 6.0375113 -1.1094532 6.254713 3.0652711 7.0222287 -2.0572166 0.20979849 -3.5410025 -0.18349394 9.11715 -1.0528435 -3.3805933 -2.6302972 -5.731416 10.8328905 4.4479685 0.1258626 4.4924555 -1.1506661 -0.32976016 -8.263001 2.5795765 3.8318186 -5.3694606 7.030733 0.22581184 -2.900092 8.274152 -3.022394 5.7667084 5.129802 2.2016666 9.814966 -13.420489 13.113837 0.028308839 -14.3575 -1.2089984 -6.272678 -1.7436311 -14.290241 9.138017 6.675521 9.151849 -5.625477 0.28256077 -0.6998704 14.193365 0.6647463 -2.3507068 -10.883086 -6.984096 7.8728666 -2.5844393 2.0142982 1.8182534 9.115789 3.753646 -3.2995698 -0.008619845 0.18332022 -2.6304963 -4.7191877 0.14682412 7.372288 -4.4387016 -6.180863 -2.43477 -3.6795099 7.4484334 -3.0960696 -1.2714192 6.401884 2.4278574 -3.544475 1.7220069 -16.01708 -10.661775 -0.8808013 -4.3923883 -8.984178 12.403999 5.9984565 12.893814 11.698119 -4.691304 16.086727 0.89510804 8.71638 -17.934034 10.565006 7.9677067 -3.9743216 7.3522024 2.4748132 -4.0281386 -10.757399 6.1231327 5.8470774 -6.3398867 -1.6086284 -4.6706986 16.252745 10.668497 0.6611705 0.77135044 3.7464364 6.4873543 7.7144046 -22.913057 -7.8214464 7.2568235 -4.7813244 -7.6749277 -7.94544 -1.0072693 -9.62884 5.952705 9.922934 -8.110085 -6.802149 7.9740806 14.588644 -4.6594534 -10.65287 12.406912 5.3252487 -6.127272 8.832994 3.1262836 1.0003637 15.298254 -6.534128 -0.9330232 -1.7208416 17.789215 -2.789856 7.657279 -6.7840033 3.1035259 11.1919775 4.259391 -2.0904157 -2.4710977 4.60855 -1.9416609 -12.572326 -3.7972467 0.2092588 1.1037937 -12.638287 0.47069582 -3.8480873 -0.7026151 6.138219 10.389265 8.250832 -4.6357727 10.639975 10.16901 15.153581 -5.6000977 9.135345 6.559747 6.090602 4.275481 -0.358374 1.1192322 -3.0342178 -4.0646634 4.6275806 -7.829015 8.985148 -5.9656305 -2.7134514 6.712663 9.978252 -5.0451384 7.4071126 -6.318268 5.0159903 -8.336603 3.3561451 0.34711328 1.2322322 12.160783 -8.438437 1.2738025 -6.326084 9.959826 -4.166658 0.6568942 1.7316341 7.807273 1.1279676 6.0488443 2.973438 -5.1681113 1.3610795 -6.9863057 -4.892306 -10.922644 -8.064773 -13.853295 -6.66647 0.79600596 0.4991899 -6.4706473 -2.8539083 10.728026 -6.63992 3.1155174 -5.8445544 9.659021 3.286429 3.8032925 2.259925 1.4071321 0.90208983 -6.8348527 8.102116 1.215816 -4.814015 -6.0743623 1.7898633 -7.8201733 -7.2449684 -3.764984 -5.5790496 9.476033 13.7787695 3.9802446 7.4961367 -2.2059448 -5.4615717 -6.10089 2.0575042 4.5752063 -7.514909 7.69749 0.5418162 11.058982 4.7428923 -1.3407279 -15.473003 16.326332 -7.242813 1.5523515 2.4486408 4.932085 -0.043052077 1.1983614 6.494691 10.58556 5.5248647 5.031659 -1.5450705 2.5960977 -3.4430697 0.4225916 -2.6507757 5.053695 5.4629517 2.8490586	Bixin dialdehyde is an apo carotenoid that is the dialdehyde obtained by reduction of the terminal methyl ester and carboxy groups of bixin. It has a role as a plant metabolite. It is an apo carotenoid, an enal and a dialdehyde. It derives from a bixin.
9543061	1.3291223 4.8892546 -1.0898561 -2.8827684 1.7284324 -4.846378 -3.9155612 3.2304215 -0.4488088 1.7569715 5.7078648 -5.565385 0.9579046 4.3253946 2.696475 -1.7379512 1.2530317 -1.3916292 -6.370534 3.23191 -4.0265994 -4.741388 -0.5017477 -3.38311 -1.6250964 0.53853846 0.11459332 3.3398027 -1.9686176 -3.7134368 -1.4240313 -1.1130441 2.30194 3.7804468 0.93327945 5.1398764 -0.7444205 4.1539207 1.386563 1.0880445 -2.0763664 -1.119428 -0.42344925 -1.8768039 -0.28079617 1.5011132 5.1451473 -2.492977 -0.82297134 2.3564682 4.3258443 -1.2075914 2.244941 3.358534 0.5911735 -0.6128141 0.2973339 -1.2760676 -3.6365628 -0.8020266 1.8386738 -0.43795413 1.1124011 -0.99252605 -0.92795616 1.3879166 1.7860254 3.7066722 -1.8928373 0.8731836 2.2807565 -1.7010782 -1.8930558 0.0671103 -2.3940594 -2.238249 -1.9227686 3.0051408 7.062464 2.980532 -0.11558332 -4.6155443 -1.6476424 1.7706118 1.2635763 -2.7111795 -1.432448 0.45018655 3.1261806 0.19949862 -2.083737 -1.5246112 -0.6078639 0.9306833 -0.3551174 1.3533299 2.8827171 -1.5490365 -2.9116597 1.1874915 -0.79330075 -1.6673005 -2.688845 -0.34128368 -0.78859574 -0.80183357 0.9578411 -3.230632 3.551836 -0.30220032 -6.24516 -0.43984053 -0.98606795 -0.3902656 2.7598672 -2.2878363 -0.87525 0.06584337 0.89546937 4.5129232 4.0455728 -1.5006311 -3.778758 -4.3627024 4.822845 -2.7385492 5.145617 2.3767402 -2.1978652 1.6157554 0.67320085 -1.8390027 -4.1291685 1.9328508 2.7437932 1.7231209 -0.45883346 -4.674627 4.238611 3.7011232 0.6924025 -1.8830979 -1.4693251 2.556545 6.0989056 -2.8435686 -1.1988461 4.8741407 -3.07086 0.018945362 4.3251133 -1.9090186 -5.6285014 -1.0627285 -0.610742 0.56850517 3.624787 0.59661794 -0.03075888 -2.4853125 -2.1793857 -0.6310835 -4.063334 -0.71027935 4.073745 -2.4706511 4.939766 4.188369 -2.8883123 -3.8607795 0.59313816 0.48757392 4.7433805 -2.7655637 3.4378495 -1.134619 5.7726116 2.5062752 -1.9354798 0.7257375 2.3224602 -0.78753954 -3.1238108 -2.3836954 1.3601944 1.2446561 -4.23293 2.0055177 1.3118317 0.52274346 5.090512 1.6446295 -0.8619554 -0.9394148 -5.919344 -0.692377 0.32479903 -2.2696989 -0.39686278 -2.267529 -2.0333962 -4.7588468 2.6812258 1.9050884 -1.4273436 0.31496507 0.8261555 -1.5776689 4.258738 3.2290285 -2.7030346 6.0213714 0.19673449 3.4872046 2.0495498 -1.0690969 -0.17954862 2.2933843 -1.4444664 -1.6917976 0.7649824 -4.3322453 -4.4818068 -1.2096176 -2.4199324 -1.4197952 7.342343 -4.7902904 2.114219 -4.5078125 0.41657147 7.150406 0.8364471 -1.0564005 0.19469716 1.1922231 -1.8161564 0.9053199 3.1031077 0.5849082 2.487473 -3.242524 -2.1444411 1.0190954 0.34612456 -1.0931755 4.330873 0.01127772 -2.4766126 2.5253305 0.24950029 4.5780406 5.0015073 -0.7723993 -4.4297204 -1.4880514 3.562379 -3.8012235 1.5033952 -5.4898496 1.829282 -2.6106832 -1.188202 3.105552 -3.2561057 -0.032576337 0.6847333 2.6065893 1.8581988 3.6983554 1.7012293 1.1116939 4.100297 5.1828265 6.6174784 -4.2159014 4.677257 1.9659207 2.2774234 -0.4558209 -4.4565687 -3.649149 -2.2950666 3.394936 4.179595 -2.5307918 2.0152378 0.3611492 1.2584935 -1.8695809 4.470792 0.7619326 2.6572723 -3.3633616 2.793804 -2.316801 0.13069618 0.84928083 0.5455841 0.5078479	4-amino-2-hydroxylamino-6-nitrotoluene is a member of the class of amino-nitrotoluenes that is 4-amino-6-nitrotoluene bearing an additional hydroxylamino group at position 2. It has a role as a xenobiotic metabolite. It is an amino-nitrotoluene and a member of hydroxylamines.
443463	3.2700922 9.023336 -2.2081826 -1.4005051 -6.2561464 -7.985777 -4.927955 -2.1366234 2.0754094 7.0920987 4.635177 -5.561443 -1.2531345 9.925205 1.6780124 1.2907387 12.947002 -0.96272296 -10.934477 6.057446 -3.0931377 -11.627798 -8.358884 -0.97790134 -6.7187614 0.10317157 -0.2525647 10.42556 -0.6002917 -4.1829944 0.28958005 -0.7886878 0.2727424 7.285903 8.640944 0.61602986 -1.9644283 5.77579 -2.9553757 1.7044455 -6.367406 3.0120296 11.944297 -2.757311 -2.6822536 -3.6728764 0.10783297 -0.5844853 -4.5264807 2.6589482 8.359469 -3.6109128 3.0673835 2.9732513 2.645196 9.4343405 -1.8454156 6.4398594 -0.2642452 -0.98064893 6.2851977 -6.1699786 -4.9051085 12.208083 -3.9116666 -1.3998601 4.4838057 5.229433 2.3163297 -2.1899362 -1.4629925 3.1551156 -8.123448 -1.6795006 3.4073102 -4.1346855 -2.961412 11.225049 4.237509 6.703858 -3.6004226 -4.3492503 -0.08697337 8.304215 2.8487072 -6.417773 2.2387326 -2.3389158 9.759049 -3.6079152 2.4341626 -0.13288754 -3.5213675 3.2302535 -5.317322 4.0141025 1.9942205 1.4735457 -6.4897447 -2.6853328 4.1837254 -8.0400915 -9.586751 -0.9012494 6.8434725 3.8492045 -4.622365 -5.998294 -3.0267963 7.1945534 -5.7352204 2.6071234 2.54333 -0.99203604 7.508305 -5.0932856 -1.6501373 -2.213093 6.498533 5.4147825 0.8222147 1.8416158 -6.575482 -3.4116373 7.5117507 -8.400513 8.166587 3.537616 -3.1028073 5.938018 0.111168504 1.9105703 -10.007631 1.1831304 13.239271 4.2849474 3.5976727 2.1526403 10.987481 7.175246 -3.0122359 -0.6151669 0.7540391 4.062053 4.6021743 -6.591733 -7.5121565 5.112847 -4.5254464 -0.6396222 -2.0427155 -0.76948744 -8.586836 3.4525056 4.3918657 0.4948039 7.662118 4.768887 5.018609 -3.9456031 -5.308231 2.8637264 -3.6598506 -2.2291794 -8.323103 -1.9186319 13.68311 2.7637622 -6.292966 -4.6493344 -0.7561791 4.750292 3.6295607 -1.9622316 -1.1217405 -3.31535 3.894591 5.4127364 -2.0567608 4.5053005 -3.2671275 1.5826613 -9.812064 -1.0625108 4.7346773 -0.82296306 -8.037737 2.1274061 3.9073591 0.27936977 9.569395 4.811178 4.835928 -5.1881247 0.5342759 1.9020423 10.349961 -0.3815712 2.841011 2.452794 -0.5663254 -0.87822825 3.9969044 8.450394 2.422685 1.674564 5.796992 -1.8063362 4.884508 5.7349443 3.0814028 1.787274 -2.842221 -7.2360554 5.6057262 1.4152209 -2.326129 -4.072046 3.013125 3.1811469 3.310189 -4.097375 -3.4273593 1.8147868 -3.7342227 -7.6665573 -2.195334 1.5321524 0.05102226 3.513365 1.0649086 1.7788975 3.6455703 -3.267434 1.4008462 4.113873 2.2786202 -0.0646688 -3.8216176 -9.156077 -3.2839515 -1.6984926 -6.8412056 2.1897035 -4.110322 -5.8340697 -1.126642 2.9602196 -3.4694228 -5.2864428 5.474413 1.8237484 -5.1582904 3.343033 1.6041346 6.459959 5.446679 -4.0940003 1.6633239 0.059322093 -6.976615 -2.8699176 -3.968262 -0.031514704 -5.28818 -4.787385 4.627827 -1.0944132 3.684376 -3.3185682 -0.82401556 1.2404029 -2.6782076 10.4712715 4.9469438 0.18392923 -2.3550227 4.337395 -2.0818138 -4.333861 -12.157439 -3.3628438 -1.0054307 1.230491 0.3818496 -6.1403565 -8.645572 -0.03085731 7.8516107 2.2691336 5.169355 -4.024952 13.873717 4.3393817 -3.0894697 -10.866221 4.3695865 -5.1532626 4.476728 7.7132654	Gibberellin A8-catabolite is a tetracyclic diterpenoid obtained by catabolism of gibberellin A8. It has a role as a metabolite. It is a dicarboxylic acid, an enone, a tetracyclic diterpenoid and a secondary alpha-hydroxy ketone. It derives from a gibberellin A8. It derives from a hydride of an ent-gibberellane.
52921812	5.342045 9.566663 2.101224 -11.268798 0.25791064 -7.9151187 -7.674046 5.576773 -15.453663 9.947067 16.813438 -13.063449 5.669332 -1.4260103 0.4798724 -6.557629 3.1805074 11.970467 -17.475681 1.1057578 -3.86476 -2.707733 1.8406129 -20.066582 -6.672117 13.055416 1.8712965 17.593937 -9.3637495 -8.781501 1.1841184 -9.3753195 -4.1000814 8.319657 18.453907 12.377596 -5.423779 21.768806 -2.1798282 12.036304 0.38341272 -18.23292 -2.7962604 -2.4655163 -16.48363 2.4518502 -3.0890312 4.4893513 -3.8431637 9.520659 13.966111 9.595722 12.249748 11.019541 6.16465 -12.636124 -1.1827807 -0.11971708 2.1091225 -6.6969624 -1.352568 -18.804808 -1.2446065 22.623114 9.3555765 1.1299762 0.329808 -0.8511628 7.128454 -13.159501 4.159609 -5.379546 -5.943235 7.0550737 -1.9329 3.8402023 -2.27476 13.090967 5.430644 2.8366935 -9.232546 -0.337986 3.7322812 17.186598 4.2551975 -0.54876196 0.5363094 1.327125 19.890402 -14.238952 4.8551965 9.63024 14.201053 -4.7402344 -1.5753524 -3.059295 -0.5400073 0.70008206 6.1634455 11.920116 8.649081 5.4198337 -9.407865 -0.8898231 -15.961439 11.470019 1.221375 3.2833526 8.84086 14.883344 -8.015349 8.249023 -17.526995 -6.882609 -0.3629074 1.3769643 -9.014537 11.297539 11.3889265 17.52208 23.793947 4.1381 -2.245062 0.7407744 13.13259 -30.895613 13.951109 21.818869 -4.0175924 15.358173 19.253325 -15.4972925 -6.482231 4.8066363 13.033204 -7.1320834 9.105645 2.6351838 21.554668 2.6956291 -8.93763 1.6034158 4.5212927 8.318886 17.369055 -27.234251 -9.189697 19.35658 -14.6331625 -0.53575134 2.0562398 -3.2147596 -14.790633 4.77799 -8.154121 5.4840975 4.121607 17.232922 26.061628 -2.9662452 -17.785973 8.064082 -6.1089015 -10.704749 16.473986 3.673888 5.6084185 19.124123 -5.9449687 11.812649 3.04748 13.085089 -1.9343491 4.511473 -1.7960792 1.9631455 22.57699 5.622904 -18.10926 -15.246873 1.2509807 4.2665124 -7.6056886 0.5650994 13.9905615 6.439903 -6.0935035 -1.794302 9.31758 15.300208 3.709774 20.327192 -2.2543256 -2.2380471 2.0142653 7.774022 6.6271634 10.456297 11.701542 4.4431086 -6.3887286 1.519056 4.8358865 1.8745482 5.302386 -13.818078 1.8117437 -5.5396614 2.6403675 -3.4264386 -7.8994565 2.7524326 13.318222 -18.403322 5.2200537 -6.000186 -4.903947 -9.139138 13.178204 -8.176475 -7.3765974 15.191563 -10.946943 7.0480604 -31.814394 7.6635404 -12.797989 -2.4171746 -10.970798 12.843321 4.8128715 2.836775 -6.066139 -8.950894 2.774395 1.1712259 19.740685 -2.001367 -11.775294 -4.5233574 -4.210127 -5.389197 4.487655 -4.067212 1.3210961 8.5661125 0.48788467 -2.103978 -7.8305087 19.712627 14.061923 0.15864973 -3.073847 3.8967109 5.8257694 -8.425141 14.752258 -9.148493 -16.370037 -10.444565 5.5585093 -9.588521 -4.7838893 -7.904799 6.2538757 1.1337439 7.8761415 -11.58477 14.935075 -4.878773 -11.373216 -5.48074 0.7369214 4.790783 -3.941705 22.975424 -5.1129746 -1.491983 14.627437 -9.815138 -12.110514 5.560423 -5.928155 -0.5937916 13.744767 12.311251 2.9234493 -4.87932 12.117853 13.1908 10.772356 3.2977602 8.804738 0.07529784 7.623425 -6.079558 8.791867 0.062159047 4.638312 6.012649	(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid is a very long-chain omega-3 fatty acid that is octatriacontanoic acid having six double bonds located at positions 23, 26, 29, 32 and 35 (the 23Z,26Z,29Z,32Z,35Z-isomer). It is an omega-3 fatty acid and an octatriacontapentaenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoate.
71581147	5.5877156 21.400011 3.8957508 -6.052983 7.3248477 -25.238283 -2.6339664 14.956425 5.21593 13.010456 14.588818 -15.13529 -1.9033031 8.968506 5.720252 -7.753386 7.440726 -1.6830175 -34.008022 15.206424 -20.494692 -18.806206 -18.364414 -16.17739 -16.400652 5.9915786 4.6219583 17.6253 -7.268432 -14.664461 0.22633785 -0.393699 2.5782597 16.505287 19.299782 8.247737 4.0809116 18.710049 -0.08603552 3.3912506 -13.0624695 1.8128817 -5.3471265 -7.940612 -19.832056 0.015689611 7.390721 0.70539504 -1.6123972 11.477323 19.975729 0.1775341 11.880194 10.853231 18.206305 -4.8571634 3.833601 -0.18015535 -8.50869 -13.829083 4.8342037 -13.528681 13.412875 17.446093 -5.2678237 -0.80087876 6.556235 1.1486344 5.0221596 4.7878785 0.72460175 8.322787 -21.763094 9.649677 -1.0545149 3.341473 -17.916193 9.941716 5.7604756 6.9020634 -9.250031 -9.401267 -0.611864 9.570396 2.4530451 -4.166924 13.23908 6.789373 17.322945 -9.8901615 -4.6369762 -2.09389 6.638651 3.963621 -5.7024345 0.5345524 13.9450245 -2.7675035 6.0103507 2.532553 10.62796 9.020755 -12.440073 -2.9710486 -0.4227952 -2.5985312 0.35192683 1.1548882 6.1878805 22.283375 -18.424492 -5.3961983 -12.703563 -2.7631612 13.851458 -3.2529914 -3.1066496 3.1913857 13.408568 13.150508 16.909203 -0.7035167 -25.755468 -0.8689508 10.612671 -20.728876 29.202932 15.954867 -5.211409 20.475492 13.907014 1.7487761 -18.989586 20.157616 27.401043 -0.48410052 6.764764 0.696653 28.370146 16.251007 -2.3656435 -6.099281 3.8424664 17.051758 28.151936 -23.290224 -6.4900846 25.830044 -23.83338 4.9804635 16.124542 0.2545225 -24.901436 4.9172654 -7.561624 5.7765627 21.025501 21.444798 24.378275 -12.32801 -14.787921 0.9362041 -22.382242 -10.251631 8.699321 -11.618715 31.927523 11.104066 -15.95719 -1.9990524 6.766525 13.388006 12.974377 -6.2642426 1.0112908 -5.831669 25.560987 10.608804 -2.7977529 -5.6396847 1.6573644 -3.0131166 -7.7395434 -1.3822764 16.239244 1.9945083 -2.3948057 -4.0586185 3.7825038 -1.1831008 15.965556 12.744829 3.3461583 -4.77942 -4.5339856 7.9432254 3.330721 -3.3866897 -2.8682578 -2.2221508 -7.6450214 -10.650132 12.466768 16.316418 3.3824506 3.5130925 2.2485561 -3.8713722 12.438985 14.097846 5.2785316 4.648735 0.33165073 3.7586803 0.5699732 12.7293 -6.298353 8.062137 12.848652 -2.2769628 -4.0399947 -8.1038885 -7.4284077 9.194454 -17.824173 -10.191721 -6.7812214 2.9371972 1.1374961 -1.7106686 0.23688175 12.835365 -7.001917 -6.0887465 0.33457425 1.6835723 18.322998 -3.815268 -4.4909906 -5.9118347 6.1143756 0.7571009 -0.746774 -5.4182835 13.831477 -2.320383 0.5396203 -9.191062 -4.5748186 -1.553836 15.137126 8.893399 5.043944 1.6125176 -2.9879682 7.785077 5.4408293 -20.376177 -5.419278 -1.9768051 -2.6754456 -9.885996 -4.557983 -3.0896912 7.088889 -2.9659696 9.135308 2.4490187 9.836717 -6.8489714 0.823967 5.361638 11.994983 -2.5653505 23.480146 6.033898 -3.8773775 -13.664429 0.35634738 2.1790595 0.8950759 -6.012402 -7.325961 1.6786451 13.486793 -10.128751 0.075292215 -6.799609 9.381141 -6.1161733 14.520223 -4.378892 16.425657 -7.563617 1.9856548 -20.021992 -2.993241 8.566745 6.8394623 8.040725	(R)-3-hydroxyhexanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyhexanoic acid. It is a 3-hydroxy fatty acyl-CoA, a (R)-3-hydroxyacyl-CoA and a medium-chain fatty acyl-CoA. It derives from a hexanoic acid. It is a conjugate acid of a (R)-3-hydroxyhexanoyl-CoA(4-).
6432	-2.019747 2.3467221 -2.524793 3.1565983 2.0874355 -0.32375193 -7.882495 -4.019924 -2.4766264 5.369461 5.638026 0.3487053 -4.452016 7.943693 -5.897348 3.50195 9.262302 -5.462151 -7.3503118 5.00157 -12.7863865 1.0216591 5.329892 -2.6433465 -6.9245653 -0.9423454 2.7016344 1.9734042 6.7684007 1.6975833 -5.6758027 5.9967294 3.699648 6.8734736 -2.313653 0.42668188 13.371983 -0.050135687 -3.426006 -1.6378127 -3.8953567 -2.9212413 -1.0691208 -1.9024185 -7.237422 -3.0274959 3.649794 -4.2648525 1.6630481 -2.7935061 3.3121533 8.563255 5.130614 -3.6845527 -0.959141 7.038463 3.601857 -6.0312347 -2.9958735 -3.9433346 7.807898 0.54090106 2.4927936 -0.8663489 1.2761308 0.6782173 4.8261204 1.0456201 5.7155495 1.5072731 -4.453099 5.162073 0.805924 1.5800923 -3.234444 -4.357443 3.4211016 0.25899988 8.495534 -6.0658092 9.023042 -0.82415783 -1.7170167 -1.2482622 5.493249 -5.466577 3.082573 2.6817663 8.117514 2.4258683 -8.992126 -11.163537 4.106444 -0.17172763 -1.8327631 2.058509 6.295407 -1.4293585 -1.8664212 5.379921 5.862399 0.045681193 5.442792 -1.265159 -5.9735727 6.6553407 -0.7793004 8.744508 1.4291998 4.887133 -6.2667627 0.4961797 2.5336964 -2.9028802 -7.214886 -4.2903814 -10.369236 0.7931405 0.5059841 -1.3607913 6.6725383 -6.4589043 -5.3363595 -3.5699146 -3.5726159 -3.7359514 7.5971627 6.7371635 0.4398389 6.728951 3.4357193 -5.546388 -10.136777 6.194363 5.345626 5.6713705 0.97922754 -3.655643 -0.10215576 -0.74065286 -0.15732901 4.627386 6.350818 10.186052 6.578573 -12.304906 -5.104326 5.9360495 -4.4568343 2.8943224 -3.0963268 -8.405597 1.194254 8.188043 -2.2468998 -3.9148905 4.2609115 7.339673 -0.1276503 -0.09514149 2.5954652 -0.84481555 -1.4378079 0.87147075 -8.058194 -2.0208435 8.244197 -3.8125226 -2.4652421 -3.0091517 -3.31724 0.046600953 9.216024 0.5974915 10.100039 -8.929226 9.836047 0.607558 -0.9192911 4.8476233 9.654326 3.7861598 0.12889898 -3.247052 8.798486 1.5698179 -7.809601 0.8302104 7.0158873 4.379207 12.38884 4.994599 0.9371131 -11.298131 1.5414737 -0.85658234 2.992888 -2.3833358 -4.4779487 8.04853 3.0558105 4.7089047 0.7458575 1.1720226 -1.4678354 2.4146748 -6.0729713 -4.5632253 4.1674175 2.2081206 -3.4163384 2.9430811 0.31348112 5.529212 7.5579634 4.6358047 -4.4159164 4.180694 -9.571024 -1.1359919 5.3715625 -3.9532733 -3.861979 -7.725109 -3.7323885 -3.8631775 -1.540735 2.038917 3.6335323 0.29331127 6.187743 13.195222 2.863953 -2.338745 0.90280735 5.368349 -3.6672206 5.490995 2.1335502 -3.4774203 1.0994042 2.2834458 -1.2239771 10.305098 0.5696474 0.62030095 5.9274263 4.7562866 -8.114747 -1.4105675 1.691098 9.01132 9.628849 -0.055240035 -9.165377 2.4567719 1.7370028 -6.5534325 1.5896306 -0.94957834 -3.291552 3.930412 -1.6878927 -0.5048162 -3.5590649 -5.539628 3.1806722 -1.6402348 1.8608915 -0.50047207 3.368662 0.32222492 6.79938 0.9435443 14.159472 -3.3424985 0.22417451 -0.29182112 -2.3504167 -3.687817 -8.91204 3.2635581 -10.376003 3.140027 3.2888331 -0.029931402 -6.0469246 -9.92782 -2.985176 5.6334696 6.308312 4.7896533 5.85415 -2.2352972 3.2243648 -9.2505 -0.5714547 12.3943 3.8812203 3.1029227	Octafluoropropane is a fluorocarbon that is propane in which all of the hydrogens have been replaced by fluorines. It is a fluorocarbon and a fluoroalkane. It derives from a hydride of a propane.
45480623	-3.022096 13.824334 -2.5672464 -2.9675078 -2.8562546 -13.44475 -4.9816813 7.294578 1.5393951 -0.836791 8.63712 -13.212972 -0.91404915 15.708124 0.97851896 -1.4818076 1.6142865 1.2786564 -21.238289 9.135908 -12.562432 -8.902191 -4.0903354 -9.286708 -5.885682 0.6131594 0.06380601 9.370345 -5.024766 -9.700549 -0.77278864 -4.519964 3.540991 9.73442 7.7742305 10.216649 0.7132834 5.07311 -4.6297398 1.7429211 -2.5407648 1.6710382 -3.5133803 -8.930401 -6.899372 1.4979419 7.7539926 1.3164524 0.080684006 4.996061 12.05742 0.4676107 2.7617483 7.165111 2.9351127 -4.3000145 1.486448 -4.027894 -6.777415 -4.091088 -3.9942143 -3.9612842 5.3058395 8.082361 -4.880149 2.7401023 4.087392 4.1734633 -0.2249402 2.5053287 4.076582 6.109915 -6.7299037 0.123059094 -5.215936 -1.5244067 -8.329449 9.612306 7.9725103 10.910871 -2.8842669 -8.938306 3.3423626 3.9506323 -1.1930056 -4.6706467 6.137453 5.862341 13.14652 -5.626167 -4.5298524 -7.9592853 1.6616174 1.6120374 -0.65379834 8.16356 3.1541955 -0.86835194 -4.637165 2.6895027 1.6765164 -1.1287979 -10.629173 -5.573224 4.199584 -5.177389 -0.8949281 1.8284938 -0.9324248 5.489283 -6.0743093 -9.78249 -7.189315 -2.286791 10.190425 -3.2192378 -0.13499723 1.1794317 5.744544 9.431385 5.997397 1.1401759 -17.225128 -2.5098321 7.426984 -7.9117937 13.602707 12.656586 -2.0862834 5.402088 9.677146 2.6504865 -14.017991 5.1705484 17.969622 0.9736205 1.3809067 -1.7995971 13.863732 8.752288 -2.6824658 -4.596132 -0.7162914 9.334153 17.506147 -9.942793 -2.400547 9.516081 -7.5972605 0.19418584 9.619294 -0.37923375 -23.233246 2.015167 -0.5159741 0.91866416 12.148515 6.402917 6.2881703 -9.451593 -4.8902707 1.3411895 -11.903668 -6.925494 7.2533684 -7.995982 17.73757 3.354838 -4.60297 -0.24227864 0.3082509 5.0807543 8.996516 -6.556431 -0.009761423 -3.2545125 14.644084 6.5004907 -3.137097 -2.142185 2.217387 -3.4129422 -8.652951 1.312331 8.2850895 -2.75924 -2.6009157 4.7140627 3.71811 -0.30305368 11.342474 6.418831 2.4423556 -5.8484573 -3.8705568 2.291678 4.060689 -0.81488657 -5.233146 -4.039349 -1.6951556 -5.7423134 5.1311765 5.098341 4.493003 5.166021 0.13561125 -4.0563054 8.442265 3.635182 6.0417876 4.6658516 1.0210073 6.3037214 4.572389 4.061965 -3.0978727 6.689689 4.0128775 -3.431003 -2.2049193 -10.561031 -6.5363255 -0.39305237 -12.567921 -3.3063116 1.9191885 -3.235441 -2.4305873 -2.412292 0.9142302 10.320042 -1.0028337 -0.9235495 -0.48402736 -5.648209 4.2228684 0.8748654 -0.86859506 -2.5652037 1.8417028 -7.7857676 -4.108936 -3.1294055 8.444802 -2.2281458 2.2729437 -0.9111519 -2.941648 3.578666 9.867973 5.1336236 4.545027 5.07249 -4.9739347 -0.23392023 4.0620937 -7.8337007 -0.71713376 -1.76071 2.7313807 -6.1468596 -6.8553166 4.157004 -4.914526 1.6013345 2.6182559 -1.4697025 4.3110175 -2.696501 5.737877 -0.6448207 -3.1496222 3.6372952 16.281109 6.1547966 2.3512657 -3.028276 0.8068191 -1.4788945 -5.3242183 -6.516121 -4.8156734 6.6288157 11.62021 -4.183326 -1.6901591 0.5264903 9.231978 0.7840778 3.5498424 -2.566642 14.361313 -12.500433 0.9345538 -7.449058 -5.0049033 1.0517291 4.4970865 5.4237595	F420-0 is the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues. It is a monocarboxylic acid, a dialkyl phosphate, a ribitol phosphate and a member of pyrimidoquinolines. It derives from a 2-phospho-L-lactic acid. It is a conjugate acid of a F420-0(2-) and a F420-0(3-).
3076	-2.300332 7.024457 -4.850135 -1.6520461 0.5378295 -7.5008273 -8.018687 1.6827707 -5.642953 5.550848 6.612476 -7.011598 1.0940496 9.8621855 5.104109 -1.2979393 3.7311606 0.8255266 -11.963364 5.68816 -2.6907794 -3.380685 -2.1767988 -7.6716723 -0.7159607 -0.09420173 -1.1922996 9.86428 -1.4075382 -8.556041 0.96449745 -1.3744352 0.30922383 6.7282863 3.1359904 2.920949 -0.49268675 5.6933007 -1.9630542 -1.7233198 -3.0225685 4.7445908 4.6633554 -4.8001657 -1.9464687 -3.8041723 7.172035 -5.2093363 1.2029403 2.0593402 7.4718394 -3.5969377 5.978608 1.4417661 -1.4558897 -1.2267919 -3.1801665 -5.629504 -5.8359966 -2.65173 -2.8502128 0.97500026 -1.685194 7.2427354 -3.243479 1.735032 0.305729 -2.6869168 -1.1379311 1.9189763 -0.21510911 2.9161756 -3.3895886 2.4586842 -1.922061 -3.5942366 -7.080238 8.11319 8.818377 7.93589 0.93439096 -3.6976886 0.7548357 2.304018 -0.47481084 -1.1866543 3.8752353 -1.5891746 11.184242 -3.4649875 -3.050003 -3.9638243 -0.51775295 2.1950996 -1.6396607 2.815586 1.0286827 0.02218853 -1.4351295 -0.8136592 -1.6327131 -7.2363515 -6.204117 -0.6544901 2.5710902 4.426095 0.32518464 -8.771511 -0.24002443 5.6876655 -4.8476624 -4.260504 -9.317908 -6.188851 7.809175 -3.559575 3.2892888 5.1148086 -1.0288007 6.5689836 2.1368601 -1.1206007 -3.507901 0.3645046 8.822196 -13.289755 9.8654375 7.2946906 0.92817736 6.0143437 8.208339 -1.3767577 -11.712613 5.8401814 8.846083 3.952751 -0.22627021 -2.7578962 2.9486663 5.578978 -5.318028 1.2509973 -0.7040047 2.0464141 12.34721 -7.5594506 -0.9212397 4.7139764 -7.809284 2.3528879 9.273281 -6.261043 -12.6080475 3.113412 -1.6473769 -2.4429495 4.405025 0.40174997 5.3604884 -9.012237 -4.8755903 0.39758977 -9.461773 -3.1331897 4.288094 -3.6303823 14.499943 9.995163 -6.1091 -1.4531082 2.6701784 2.562 7.766782 2.8812087 3.2210007 -6.6752152 6.4816785 5.001321 -10.370165 0.57915473 6.7094016 1.360784 -8.656221 -3.6292484 3.2802546 -2.0646677 -7.847772 5.7929883 -3.4909067 -0.80882007 9.3547 -0.90888196 1.772835 -0.18509007 -2.3519049 -2.880246 3.8444107 -0.4451714 -0.88681906 3.1142511 3.4585245 -10.820968 1.3648849 2.2876296 3.7910385 0.98220295 0.89967144 -1.9836276 4.526003 3.4384546 -0.53917015 5.6895294 4.442239 0.20932083 5.195429 4.1776075 -2.7074993 4.18485 -1.1882607 -2.582065 4.096434 -9.550944 -7.0327783 -2.621115 -9.243235 -1.8643414 5.536144 -2.0604346 0.99143666 -2.1195598 5.901143 10.20846 1.765549 -2.436021 -2.202327 2.5362809 -4.3174934 -0.44051835 -1.8506448 -2.2836459 0.1124675 -4.851157 -3.4511986 -0.19071096 -2.8257346 -1.9041876 5.0892696 0.8894457 -5.56499 2.6950147 3.9916224 7.306889 3.9681892 0.19235048 -4.651787 0.19619942 3.3950732 -5.6809254 -0.45664066 -6.121385 -0.047076613 -3.333116 -6.075321 1.1104176 -6.215598 0.4327258 -2.1123211 1.8102367 2.7587256 6.095394 0.6534643 -5.4097447 1.3512524 10.238824 12.260313 -5.5223603 0.57276696 4.499665 0.39306098 -3.2023234 -12.70149 -7.8804173 -7.4626775 7.1643467 3.8337326 -3.4814675 6.839219 -1.6705625 6.077726 1.976873 2.6410363 0.7445029 10.947951 -3.208383 3.2920716 -9.732282 2.5207407 2.8826053 3.5183973 4.7900057	5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate is a lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methoxyphenyl and acetoxy, respectively, while the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl group. It is a lactam, a benzothiazepine, a tertiary amino compound, an acetate ester and an aromatic ether.
12068809	6.353115 9.140526 -4.4872613 -8.404495 -1.8116169 -12.566661 -8.853635 4.243529 -8.131517 7.2657194 8.448116 -15.277906 0.937311 -1.9426517 -4.8363004 -3.5539837 4.275346 -0.789842 -13.065377 7.783778 -8.637219 -3.1180258 -7.115462 -10.091067 -6.0837197 1.6072602 1.9970334 11.609435 -7.5213547 -9.562237 1.6096096 -0.5973618 -1.1473573 11.097002 10.122077 1.1005235 -4.0364175 6.3067045 1.800801 8.472256 -8.25748 1.2233303 1.5762194 0.07210447 -11.587686 -2.3334846 -0.20090315 -0.45648867 -4.423648 7.0703807 7.6145687 0.7489992 0.11830357 3.4860554 5.1360774 0.61782116 1.6451955 0.27067313 -4.557414 -3.614617 1.5259693 -10.202788 5.7929287 14.688164 -5.328789 6.139537 4.4206076 4.518117 2.0176682 1.9129277 1.0003446 6.5082674 -11.590456 0.3795271 -3.4885986 -3.7596788 -6.5239363 7.0542197 2.7154813 11.920026 -12.1778965 -5.4005647 -5.3663874 14.018246 5.393496 -9.979005 2.060733 3.3356004 15.793056 -4.1747823 -0.38966426 1.4623249 -4.7107754 7.217113 -3.9412525 4.614323 -1.6517348 -4.2619104 -1.6033282 2.5000927 4.3799195 -0.78807944 -9.22052 -2.8412764 1.4872528 -0.52470964 -3.8738008 -3.789506 -6.866146 10.525103 -5.873888 -2.124734 -5.042172 2.4222815 6.664855 -7.3012314 3.2862232 6.743887 7.2492385 8.6257105 3.327077 1.1236488 -7.170146 -1.4288188 4.0260167 -11.356465 16.34863 12.970262 0.5200989 4.940217 13.914133 1.335293 -11.347322 12.005886 10.41416 -2.5979233 0.9415765 4.1820307 15.766962 2.840272 -3.3720365 -2.5033808 2.3450537 6.2565536 12.226264 -12.525158 -7.4787035 13.671543 -8.267018 4.1491594 2.0092075 0.8749571 -5.6924 2.2970846 0.4074059 0.7065019 10.421896 8.778221 11.5400505 -3.8717422 -15.802323 -1.2140855 -8.421623 -8.03888 -1.1658846 -10.445215 19.914227 9.040702 -7.1777983 -1.2437218 -3.8782508 6.756905 3.7985058 3.5508053 -2.1097155 -4.199571 12.4591675 13.224935 -13.596222 -13.787614 6.9206066 -0.55886585 -9.44742 2.0804222 10.088556 3.5783992 -2.4058743 -2.1945744 4.77135 8.618196 13.287913 11.500521 4.36146 -5.4960675 -5.7203565 3.0653903 5.111107 3.0173233 4.143654 1.2928698 -3.5812345 -4.686517 3.0631268 8.992329 1.7089635 -0.0047493577 6.422296 4.3013983 4.6018996 9.823525 0.7838831 -1.4468296 0.40478203 -3.4693978 5.009316 5.955206 -5.887539 -6.0415106 5.075995 0.7306458 1.229672 -1.2171886 -6.6293964 2.7931685 -15.470393 -0.027641296 -8.59203 -0.70645666 -9.983875 8.090085 -0.46911126 1.2608582 -6.9720674 -2.714733 4.0246634 8.275864 8.502235 0.23242664 -1.5524077 -2.9628825 0.29126406 -2.1700912 -1.9286588 1.3684634 -2.6002235 -5.455596 2.2798753 -0.3898322 -6.1578474 1.9480624 11.194421 2.7279809 -0.9417839 4.547221 -1.0035465 6.4058743 7.4180045 -10.538848 0.7917986 -1.0473335 -0.6309407 -4.061883 -4.6596766 -3.4634256 2.0115304 -0.39907384 2.5495167 2.210558 10.033207 -0.06208239 -5.7863235 -2.6102917 4.2865906 5.0410585 9.315639 -1.7518976 -2.6569064 -3.5972214 -2.6606262 -4.4574623 -8.760028 -5.9194665 -1.4959893 0.41948268 7.566349 -4.764902 0.21929544 -4.152688 4.7481823 -0.6702108 11.626133 -3.7460775 10.919969 -4.6700544 -1.5749824 -14.729694 0.94927776 -0.8129755 4.3852234 8.43124	Perindopril arginine is an organoammonium salt obtained by combining perindopril with one molar equivalent of L-arginine. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It contains a L-argininium(1+) and a perindopril(1-).
5281634	-3.3404267 1.8180268 -1.2933635 -1.8693653 -0.18329924 -7.116706 -5.7555304 1.4607494 1.0970193 0.46314555 8.492068 -9.149778 -0.78180563 13.72396 7.502161 -0.5939439 5.8901167 -0.3734909 -12.321795 5.990533 -3.2737947 -5.1362205 0.737339 -5.1326857 1.0933582 -1.512397 -1.652455 8.092109 -2.4715827 -2.0421827 1.0282377 -0.8705108 4.8684072 3.947598 1.6305066 3.725865 0.0339986 2.2146358 2.1030295 -2.319753 -0.16114908 2.4641495 -2.53101 -7.816799 4.0746346 -3.7121549 7.732896 -4.841723 3.0333464 7.1087837 6.0097804 -1.8160958 2.750107 4.4405704 -1.1824394 2.205417 -5.574765 -4.804474 -4.0517116 -2.1480453 -3.0025215 -2.4346068 -3.0526593 2.6758225 -0.6781548 -2.4806504 1.2926137 2.3810124 -0.10226846 4.8996153 2.849011 -2.3325582 -0.82432675 1.7321099 -2.5721254 -4.5576572 -7.8495793 11.313513 7.7129707 7.8554235 0.2324522 -4.9660263 -0.27103725 0.07876103 1.6706604 -0.96698993 -2.1641607 -3.2725236 10.267803 -3.9124951 -1.9138876 -5.52534 0.4513703 0.05436775 3.196376 1.2310498 2.4604917 0.33024672 -2.7774878 0.2272158 -0.8682666 -7.9432707 -7.045396 -1.5703242 4.318448 3.1147294 0.7536807 -6.5034556 2.5810053 -0.7325347 -4.8442616 -1.051602 -3.4803128 -0.13871285 7.328719 -3.6491435 0.9393538 -1.4876639 2.763928 6.1480303 4.8917236 0.9337985 -4.436525 -2.292742 7.2821693 -7.124358 5.879709 4.278153 -6.576499 2.5267358 2.8563037 1.8851448 -7.670534 2.0712695 10.149976 5.5734177 -1.7092402 -2.9580052 2.937422 8.48263 -3.8195798 -2.9523234 -2.8849292 5.152905 9.932938 -5.71941 -0.7666401 0.60824317 -5.2051187 0.37123725 7.6259737 -2.4079485 -13.499274 3.274858 -4.385457 3.1299756 5.9456315 1.217428 1.0764853 -7.888897 -4.166226 0.7178842 -1.5148265 -3.6931489 11.014708 -3.699541 10.5046 6.166253 -3.3633792 -3.6663125 1.8218094 3.282772 5.3179283 -2.4105878 1.5516796 -0.86851907 4.1562743 1.3508701 -4.0084147 2.7956836 4.181283 -1.50763 -8.15243 -3.6573133 3.644453 -3.11809 -6.079175 3.859682 0.09332208 1.3643206 3.9069195 -1.5581253 0.9221349 0.40157643 -6.0836844 -1.1181457 2.7872465 -3.056075 -1.8578242 -1.7974981 1.6748006 -6.674349 1.8191285 3.353822 -0.7640657 -0.41848752 -1.9530015 -1.8284264 3.9556599 2.2833433 -3.742124 4.8321905 -0.2080554 -0.43122715 3.6477132 1.81325 -0.8510462 5.6623583 -1.7545707 -3.4751499 2.4754272 -7.932331 -4.9929056 -2.040406 -5.3966966 -2.2798934 8.38232 -2.5520518 2.505812 -5.3267727 4.493807 9.5795 1.3921204 -2.8079615 -3.6351776 -0.4761508 -1.9106241 0.9707378 -1.1433372 -2.482422 0.85138285 -5.5938897 -4.280153 -0.93265283 2.1649048 -1.3812902 4.099186 -0.5087739 -2.5837638 1.0414493 -0.16577446 4.661395 4.942649 -0.2916383 -3.6850262 -0.941407 1.8397092 -6.0385084 2.1185517 -6.479482 -0.94252956 -5.794971 -4.67656 4.987489 -6.509743 0.3093697 -1.7946236 0.4333406 0.66350216 5.2267466 4.8452992 -4.273923 -0.0072431043 9.9845 9.492078 -1.5289121 5.1092677 4.8491755 3.026976 -1.796463 -9.732179 -6.4925504 -7.026236 6.757386 5.556266 -5.0276628 3.6352067 0.37155336 7.2787113 1.50131 0.5814091 0.9257282 7.9998326 -2.3585823 2.409501 -3.745772 1.0745301 -1.7093732 2.5595007 5.0715175	Gentiacaulein is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2 and 8 and methoxy groups at positions 1 and 6. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
57401571	1.9851584 4.8798776 -2.0036874 -5.324766 -8.673256 -3.2922983 -3.2103233 0.90978014 2.6520638 8.429857 8.249148 -8.262873 -0.29866517 11.3649 2.009969 -3.3784883 15.853295 -3.2217727 -12.438893 3.4351223 -0.945066 -14.679552 -7.670414 -0.62652993 -6.1728745 -1.1687999 0.037181884 13.238049 -2.3712707 -9.081097 -0.38826242 -2.5858989 -1.6448486 8.355828 7.496906 2.8045702 -3.825872 9.019621 -2.7959418 1.6387397 -2.8457472 5.471249 11.2616205 -7.857411 -4.0230556 -3.3086631 -0.79854333 -0.82734966 -2.4168553 3.5946217 8.428129 -6.397063 5.169012 6.0298157 1.7891864 10.414595 -2.3479555 4.5451527 -1.6594659 -2.3663197 7.901232 -5.5331717 -4.6919165 15.108797 -5.3820376 -2.7215867 6.177157 5.8631926 3.169148 0.33560365 -2.96091 2.0325582 -10.031578 -0.66905576 3.39505 -4.1628594 -3.4817858 9.387588 5.9246573 9.414545 -3.9106092 -4.1738358 -1.561713 10.12977 3.5807643 -4.299312 0.7659159 -3.2653687 10.045712 -3.1005375 0.7657512 2.6614745 -1.1930745 3.717871 -2.2063277 6.1671233 3.8004026 2.5894926 -5.758093 -2.9009857 2.314262 -11.027239 -8.770234 -1.2087882 3.1136436 5.633906 -3.6408389 -11.449862 -1.8678516 9.923402 -6.889402 3.0449264 -3.3076196 -2.2152736 5.8011055 -2.7050242 1.0777097 -4.584932 4.6924005 8.964756 2.4706786 1.7549119 -3.6196918 -2.2349849 8.543505 -11.976473 8.254244 2.4312928 -1.2724643 8.574002 2.8672051 -1.4731175 -11.026507 3.3646457 11.951695 4.17606 1.4439332 4.9257765 15.279591 9.768731 -6.698236 -2.397886 -2.5009084 4.6776047 5.930006 -12.554308 -8.537222 4.2194133 -7.3431864 -1.1293956 -4.281037 -1.4374042 -13.612968 4.3335676 5.117426 -0.9433074 5.0051765 8.428027 8.551973 -6.3503485 -5.8603067 3.9856243 -3.3026998 -6.1774893 -6.895192 -0.22473766 11.745235 5.911444 -11.435023 -3.4189026 2.008777 7.3304906 1.3358483 -0.118431725 -2.2932718 -4.927534 5.437564 7.361125 -2.117407 0.91024446 -0.106929906 1.5648413 -8.7954 -0.798547 6.9358697 -0.545007 -16.11286 7.3342657 3.4919775 2.379722 10.320839 6.3352804 2.9700253 -6.753423 3.272687 -0.85774726 12.533592 -0.108547285 3.133787 1.8267361 -2.7449741 -0.8993688 4.1863747 10.947641 -0.7449414 0.83765924 8.421367 -1.6941209 7.417872 6.502179 0.30938366 4.573529 -3.7752743 -9.694778 6.9191036 -0.9389774 -3.2502303 -1.4592859 5.1986423 4.6012363 4.058214 -1.2559098 -5.880784 2.7154033 -8.706178 -4.304407 1.6033394 3.860415 -0.46634892 3.7818954 1.617063 4.8662686 0.95189667 -10.226421 2.213201 3.8794637 3.962157 -2.5531633 -4.013977 -11.451832 -0.6295171 3.2738957 -5.963272 0.39431417 -6.183782 -6.828407 0.27081832 4.4285583 -4.6511235 -4.684364 4.246765 2.3166192 -4.846307 -0.6990589 0.80085397 6.2384553 6.6188045 -2.8112593 2.7640297 -3.1060553 -5.8703723 -5.599257 -6.2935457 0.46531022 -4.330983 -2.021872 2.7220895 -0.14705099 3.0695972 -6.6030746 -0.36006838 -1.0964847 -0.15999629 13.782647 4.670031 -2.0486531 -1.3795806 8.298349 -1.297898 -5.832339 -17.33778 -2.5138414 -4.128395 2.376882 1.8195789 -4.888672 -7.767791 2.0825708 11.112586 2.5880804 9.573964 -1.5164213 16.633484 4.0241346 -4.935933 -13.323346 4.693459 -1.8561578 4.2821145 11.002408	Berkeleyone C is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, a carbotricyclic compound, a tertiary alcohol, a methyl ester, a beta-diketone, a dicarboxylic acid monoester and a tertiary alpha-hydroxy ketone.
2662	-3.1794558 6.4228163 -5.6007776 -1.9011941 3.7134519 -7.445658 -12.843568 3.3191845 -4.9240294 4.681042 9.258438 -8.975502 -0.3404378 12.649855 1.7209953 -2.2324219 4.4120693 -0.98048997 -12.890247 6.6220307 -10.841541 0.6348619 2.9321156 -7.366826 -1.2365595 -1.8640662 -0.12982017 7.0015597 -3.690644 -3.560535 -3.4128246 2.2963936 4.716022 8.551792 -3.5476766 6.0586114 7.8354206 1.6870883 -1.2017684 -1.823738 -3.155888 1.8216939 2.6065829 -3.3436575 -6.606002 -3.8583183 12.473699 -7.4799066 -0.6075332 2.0616102 6.976082 5.004566 5.835153 1.5585328 -4.36868 2.7497964 -4.069433 -8.277354 -6.9907894 -3.227248 2.8313308 0.18174042 -0.29243863 -0.9861722 -2.5997427 2.197252 0.95343864 2.0334358 -0.013105448 5.344353 1.0223502 2.2897117 0.2536682 0.8034338 -4.5188947 -3.278984 -3.408087 6.791327 13.622782 7.085458 8.174784 -4.447016 1.669619 -0.004072204 -0.32564318 -3.0606055 1.1117288 1.1764244 11.809847 -2.9319956 -7.205223 -12.734287 0.1176026 0.6094363 0.6576179 3.3360856 5.442817 -2.1443887 -8.309004 5.451048 -2.9216888 -3.845509 -4.209126 -0.0379134 2.2523952 3.0239904 -0.03651968 -1.4756229 1.9832892 4.9873624 -7.933201 -2.6011596 -2.015183 -6.2365704 4.5532894 -4.0371943 1.5108308 2.2575684 -0.6219944 7.277872 4.2273135 -5.355814 -8.142264 -4.6484923 6.3895636 -5.3782654 9.59382 6.7112923 1.3823369 5.0734887 7.4351244 -1.8992118 -10.822832 4.504645 8.155843 4.879209 -0.29055274 -6.429134 1.0890555 5.367542 -2.4385269 0.5997477 2.3566236 5.8302875 13.852859 -9.972926 -5.826394 6.653587 -8.306979 1.9828179 10.103948 -10.565785 -8.503839 3.19207 -4.4145617 -2.120095 4.2208004 3.3988245 -0.44378564 -6.586321 2.2485802 -2.747628 -7.740341 -0.026504867 3.9435053 -5.568538 13.315275 2.2718093 -4.0850983 -5.186547 -0.42935663 -2.8872309 12.134478 -1.2738117 7.7887135 -5.8181324 8.813352 0.7311454 -4.706772 3.2972698 11.635876 2.9326224 -3.8344028 -4.005231 7.255379 1.8332181 -9.514071 4.6536875 1.3810205 2.0232892 14.442361 -0.4887027 -0.07105126 -5.819982 -4.801676 -4.0631776 2.3616755 -2.427946 -2.7252362 1.4742959 2.8987136 -11.017441 1.8427868 2.881322 0.14715552 5.3819323 -2.17113 -4.365135 10.646686 5.9254713 -3.7226892 10.091033 2.9497995 8.270561 7.8810825 5.1634116 -3.0253925 6.66383 -7.2520776 -4.376893 4.3341136 -14.510972 -11.178398 -7.099199 -8.497194 -2.0989954 8.231406 -3.9128582 5.1426873 -3.5977988 4.7359476 18.283062 3.3429058 -3.8657084 -2.410942 3.3283167 -3.2552419 4.2809753 2.6980643 -0.8764531 1.2210457 -6.459809 -5.261926 5.128351 -2.8183386 -2.7175212 9.955918 1.8589611 -8.586296 1.9027197 1.5246735 11.4285965 11.287581 -1.3860221 -11.439545 0.97490466 3.5555441 -5.762994 1.4556346 -8.788535 -0.6478828 -1.0745184 -6.148678 5.6204395 -8.9593115 -4.264781 -1.7871482 1.8657917 0.25278434 6.8590784 4.8582783 -2.3074262 2.6353915 9.619021 17.61602 -8.806745 4.467032 5.099767 0.2172124 -2.3206527 -11.323289 -7.2810903 -8.889381 10.41284 6.623092 -4.5542097 3.433007 -4.374897 4.238694 1.4294794 5.705076 1.5756488 9.915526 -5.564407 3.2162278 -7.95284 0.52147996 8.369513 2.8102 5.007829	Celecoxib is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and p-tolyl groups, respectively. A cyclooxygenase-2 inhibitor, it is used in the treatment of arthritis. It has a role as a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a sulfonamide, a member of pyrazoles and an organofluorine compound.
126456550	2.3857732 13.321624 -7.3656626 -5.797396 -12.61446 0.06472182 -8.953032 5.2198815 -2.2500958 3.7419295 7.497018 -10.534096 10.896419 25.38852 1.5112863 -9.336305 11.57221 2.0754762 -17.703533 5.2542167 -6.0790997 -7.4369555 -5.747466 -12.371387 -8.665155 0.05813858 2.4219005 13.965869 -7.48969 -9.692386 -5.8419824 -4.1328387 3.392092 11.131736 11.482608 9.602279 1.9328411 8.724352 -0.5228088 3.2521887 2.230622 -6.899529 2.564767 -12.65362 -6.6149006 -2.14678 3.3991408 -2.6991024 -0.39798427 0.58081543 12.291434 -3.9908407 7.3336577 14.170817 1.2722222 0.37970808 -0.7626731 -8.032888 -3.0959492 0.93056476 -0.60001665 -0.14596954 -7.7608657 11.125165 -0.9285082 3.480716 1.5594893 8.491576 4.8226805 -7.8189497 9.39231 6.256795 -13.734216 -9.296299 -4.1248155 -2.5094745 -12.99091 15.11764 16.342989 16.800884 1.5514092 -10.149076 7.4911995 11.780137 0.40122694 0.9809132 0.38806462 -0.82615733 9.130653 -9.948389 -9.832925 4.4965405 6.7950034 -2.257338 -7.118605 7.9766474 4.608525 0.6196153 -4.2193804 1.7116313 5.975807 -15.983196 -14.757589 -6.4353433 -0.8046222 2.3958995 7.667245 -7.1664295 3.2790883 3.1995082 -3.9767506 -1.4557965 -15.993579 -9.124896 1.3994538 -1.4332724 2.042572 -6.2687182 6.2506866 13.133086 10.750598 -4.354911 -9.394809 -5.8542075 8.754228 -17.805939 13.459171 1.1419153 0.85911113 7.5848303 11.960096 -13.213018 -15.401467 -3.4849398 19.086695 1.8311124 4.8964353 -1.2669995 19.223288 14.525661 -5.2271442 -3.0297081 -2.4346094 11.419719 11.379359 -9.889443 -5.416047 8.636282 -10.3545065 1.1216776 1.972246 -1.795936 -35.176937 2.9554565 -0.8767281 -7.437965 7.857405 11.503896 7.1214786 -12.95076 -4.871462 11.838452 -5.676578 -6.693276 8.730312 -5.041061 5.773531 11.269597 -0.61418533 2.0790856 -5.009411 3.797638 3.9350526 -4.4839664 1.7361307 -3.1831656 10.244467 2.346113 6.008815 7.049358 6.9486904 -3.833397 -6.287668 -8.19125 7.2373276 -12.670973 -20.343256 10.735733 5.5614114 1.8210328 17.77561 14.809481 -0.7160958 -4.8905416 -4.7101054 3.5963037 8.000318 -5.38791 5.1948647 -1.2781057 -3.1740167 -7.957163 6.1355767 6.7023506 -5.865781 0.6903964 1.673128 -12.8852 10.281884 1.5298523 2.5032215 16.770018 10.826061 -1.4007379 13.6681185 -4.7891426 2.2330074 1.570461 4.107832 2.9825718 2.4738972 -9.140893 -8.213478 4.3797927 -21.989534 -2.9703417 10.254995 -11.685374 0.25600848 -9.636137 1.7706047 9.596287 8.470702 -14.520419 6.033913 -3.6720457 7.898008 -2.7220984 4.8124895 -2.7034225 5.6576853 -9.387558 -6.647402 -6.7120585 -1.208581 -4.213396 5.302152 4.467184 -2.308112 2.190568 11.015023 6.782772 0.96869624 4.3167186 1.0038729 0.06492105 15.126621 -8.205354 -3.4682412 -14.620613 2.3853204 -9.585665 -12.277269 0.47803855 -14.345867 9.262774 5.891887 -1.6261885 3.4027474 2.855136 -5.610734 2.9441504 9.716749 13.334613 -0.43086934 -5.4671226 9.078604 15.038456 1.0878757 -12.19427 -19.203 -4.9036417 -12.166405 5.0216784 8.603372 -4.9901323 -3.8354502 0.3320009 12.13201 -2.1879835 3.807098 4.199349 13.340322 -2.7704625 3.014582 -4.4004064 5.353392 3.3767736 -0.1422742 6.2511845	Biliverdin delta(1-) is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups and protonation of the imine nitrogen of biliverdin delta; It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a linear tetrapyrrole anion and a dicarboxylic acid monoanion. It is a conjugate base of a biliverdin delta.
72551580	10.795065 22.15169 8.1997175 -12.786812 6.9416738 -25.961075 -7.395052 18.866169 0.36233935 16.807957 22.896585 -17.582674 1.5759423 6.0233307 5.584797 -13.730644 5.8005586 4.4100933 -36.500458 11.113382 -22.748276 -18.97962 -17.334806 -25.12461 -19.263742 12.724535 5.3021336 24.615095 -12.506401 -18.73776 -0.6685659 -5.512974 1.0338236 18.8352 26.148132 12.593688 1.5481945 26.902071 -1.4201596 9.417483 -12.824677 -8.123912 -4.715766 -9.482186 -22.704123 2.836885 6.472877 1.1100719 -5.1930323 9.933746 27.190193 1.8299307 17.917036 13.892599 20.189337 -11.47293 2.5055046 -2.3020027 -7.9623027 -14.443961 4.8749843 -17.881218 7.9799747 21.643246 2.0202255 0.22192138 7.1551294 0.48921293 8.58937 -3.0019736 1.7771728 4.92168 -22.460218 10.400229 -3.652692 3.8716934 -19.607292 12.192339 8.547534 6.719379 -12.935745 -10.633795 -0.27202228 13.501781 3.4980266 -2.5328436 12.621969 9.090764 23.735014 -13.890909 -1.9080846 3.7613475 11.976916 0.9545376 -8.356436 -1.4048984 15.173017 -1.755204 9.015989 8.845239 13.186936 11.422813 -13.850995 -1.438394 -8.815096 1.7554516 2.416713 -1.8555744 11.520163 26.823746 -21.553295 -0.7640269 -18.96849 -5.1828537 15.493329 0.18980241 -6.4456716 3.9460187 18.876814 20.143444 28.882978 -1.3850528 -24.734905 -0.41371375 15.95444 -35.894905 32.792595 24.10606 -3.049813 26.060747 20.407137 -6.992235 -19.594881 20.220139 28.662315 -1.1411003 11.684755 0.63386375 34.304474 16.047321 -4.3235707 -4.8569083 5.1751323 19.20568 32.563835 -33.372784 -8.028312 33.41791 -27.953094 1.8774749 14.615638 0.73074675 -27.144838 3.5032108 -8.265463 6.5807867 18.60684 26.461313 32.375763 -11.606136 -20.44245 6.102659 -22.419228 -15.56048 15.993361 -10.581647 27.906979 19.446945 -21.087046 4.1362767 9.139106 18.34643 9.097093 -5.42066 -0.25069126 -6.698301 31.608526 11.750474 -6.6913505 -13.190004 2.2029543 1.0078484 -9.879338 -2.9126642 16.281025 3.5262237 -4.995292 -3.4055629 6.7290826 5.67812 14.613798 21.698147 0.61778307 -3.696183 -6.3720016 7.199953 5.04277 0.08083275 1.7188212 0.4495793 -12.222853 -10.169425 13.1248 18.12132 3.7405477 -1.998766 3.4970536 -4.342118 14.073461 11.734976 -2.051131 3.5740423 5.055392 -4.228921 0.6441059 7.688934 -6.9396772 4.3087626 18.401981 -3.1601193 -4.9719477 -1.8050892 -13.255328 10.292576 -28.919214 -7.3442407 -8.138721 -1.5426226 -2.8207378 3.3550959 -0.815668 14.441465 -7.907098 -9.816817 2.3015096 1.29363 25.665937 -6.442685 -5.606495 -5.7682753 5.619786 -2.5820484 0.9587958 -9.164218 13.513131 3.4443243 3.9765885 -7.110382 -6.462172 7.453907 18.264723 6.4928403 5.4021945 1.8611658 -0.8177284 4.8442807 10.802161 -23.883495 -10.133689 -8.195427 0.757833 -11.678883 -4.832031 -6.4183464 10.062222 -3.070796 8.084316 -0.30978414 15.553359 -8.241571 -4.2162266 2.7963474 14.496919 1.2677222 19.973438 14.021239 -2.4212248 -13.934856 6.7093897 -0.36229682 -2.2943997 -5.273222 -12.214969 -0.73618406 18.884424 -3.4555333 0.807145 -9.527403 12.326796 1.533734 21.035023 2.8526652 17.198498 -6.1329794 7.225172 -18.722878 0.8900517 9.666393 7.46403 10.191071	(2E,13Z)-icosadienoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z)-icosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,13Z)-icosadienoyl-CoA.
124202383	4.933819 12.199207 0.5575712 -7.9775968 -3.6292365 -9.458834 -8.427564 3.7133484 -10.768488 6.876209 12.576365 -8.523564 4.0847545 4.935679 3.1072416 -5.146289 5.273285 4.6078777 -17.558176 5.5483227 -4.310242 -6.194567 -1.628834 -9.913131 -7.7265415 5.4586735 6.218937 12.257349 -6.0476794 -8.539909 0.42310196 -5.112336 -4.2016506 6.889079 15.152173 9.036458 -0.085937336 6.583172 -1.4677051 4.9302716 0.059457317 -6.2951 -0.89561474 -0.6462646 -8.901252 4.459773 -1.5136284 2.4157152 -3.7359705 3.817531 8.633878 6.113259 5.137676 6.0470424 1.4919873 -4.015413 -1.6439067 2.5550406 2.1281745 -6.512162 0.47590482 -9.683641 0.54383343 10.804682 2.3101563 0.7470621 4.5205092 0.21648169 4.089971 -9.313289 7.357005 1.1590446 -6.3718524 1.4036146 -2.8942811 2.6751604 -6.527046 7.9376445 3.395051 5.011601 -5.0956564 0.18326235 2.6475275 11.282382 2.464488 -3.3935423 -3.1241097 -0.9633767 11.845395 -5.7343564 3.3761122 1.2003841 7.010571 -1.6851758 -0.46590602 3.1099606 -2.2544181 0.8027169 -1.978715 3.2404053 6.340486 0.02601163 -6.597101 -3.9974318 -4.598515 5.272133 -4.591445 4.4089074 3.3149645 5.7377086 -5.9977016 -1.650132 -12.384266 -6.104597 -0.30598179 -0.29047263 -9.499165 8.927676 6.0413666 11.147846 12.954539 0.6750035 1.8999534 2.9711487 8.739159 -16.856415 10.638517 13.174091 -6.0446377 6.788665 9.645331 -4.136833 -5.260138 2.335747 9.098389 -7.177586 1.8103464 0.042513136 14.596562 2.5248873 -2.3245852 0.5367409 4.4104557 6.47634 9.718809 -16.445786 -4.953477 8.1746235 -6.846929 -2.0629656 -1.6780179 -3.3877718 -11.755284 4.7792454 0.10805837 -1.7605852 -0.030211896 10.516089 14.471546 -2.5151942 -10.291725 8.194151 0.4346407 -6.0380125 9.155715 1.5156615 5.528013 9.216621 -2.354525 5.1986523 -1.7513782 12.741771 -1.1913704 2.271378 -4.3608127 3.6013465 14.870132 5.4524493 -6.578748 -7.624407 1.4329026 1.2969542 -10.73142 -0.03145209 7.222642 3.7295723 -5.8741894 -2.1833065 4.067514 7.395311 4.7906737 12.221533 1.7294577 -4.7495847 5.259974 6.6735783 8.344715 2.940103 6.387917 1.4850457 2.579091 3.5907693 1.6256932 -0.6163282 4.204751 -4.791356 0.7682179 -6.5551915 5.9125857 -3.2850788 0.6756456 3.0474837 7.724721 -7.2425175 4.19368 -2.380502 0.31581777 -6.5757217 6.841238 -4.376943 -2.758608 8.535828 -4.2379107 4.2048244 -15.427425 4.418026 -8.903884 1.1231487 -4.939098 7.729437 4.0245547 2.7048879 0.50890076 -4.4563427 5.014005 -4.690262 6.1078835 -4.19661 -8.919349 -9.854908 -4.9153457 -2.7050292 2.016944 -5.231725 2.8835006 6.722825 -5.087834 -1.0648546 -5.484304 9.470725 9.144566 3.265518 -0.017867193 4.412423 3.303567 -6.8660684 10.522847 -0.17258853 -9.698012 -4.793446 5.9526677 -6.3380456 -4.362849 -4.4874163 1.6249452 4.597706 10.807969 -2.8305857 8.859334 -3.3543718 -3.1863635 -3.351015 -1.4279445 1.736247 1.2327164 13.477856 -0.6862328 3.0865877 6.642413 -4.123897 -8.421556 8.028763 -2.28552 4.6784163 9.723839 6.2810946 -1.1014066 -1.4248543 9.398963 7.949694 5.871045 2.1110792 5.8891425 -3.887225 0.27448666 -3.499334 -0.1831055 2.4053612 3.5329616 2.5229719	Resolvin T3 is a docosanoid that is (9E,11E,14E,16Z,19Z)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 8 and 13. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T3(1-).
42639816	3.9649045 32.216167 15.863178 -10.039023 -16.736317 -77.34716 -0.02766633 -0.46962386 51.32791 34.670486 12.05284 -24.448423 -36.27828 53.043938 26.768679 -6.796158 56.33803 -34.8625 -111.89279 47.412483 -27.239698 -76.01199 -52.033783 -23.69981 -58.034386 8.383251 9.260769 58.152287 3.0233505 -30.510477 11.176677 -2.6145563 8.352222 46.874035 91.86592 -2.6472082 -16.075172 50.350178 -4.0245643 -1.3134421 -51.431828 18.756193 14.473007 -5.8013268 -15.567749 -6.480927 -2.0699499 22.591993 -6.75532 86.95215 41.11853 -24.835947 48.897175 4.1092854 63.705555 22.653502 -20.686367 48.590813 -16.791609 -9.269809 28.114239 -41.972683 -6.6287265 54.441883 -28.235159 -7.3933134 21.145939 17.267975 10.946303 -38.353172 -5.465647 22.36706 -56.054928 23.304497 8.311072 -26.386295 -72.90213 64.929726 5.529649 18.638203 -45.439632 -25.22925 -15.866234 27.342714 24.660301 -17.282436 34.87171 -0.80832106 46.79347 -19.736279 -0.3442511 -2.9131851 -1.684869 14.77743 -10.15798 -13.165431 35.377953 15.456108 -2.7031045 -19.702213 44.12733 -18.756466 -58.280376 -1.6818601 39.449516 31.461996 -12.6949835 -11.428749 3.420439 34.62376 -39.016354 30.868578 13.458578 -13.307137 60.337242 -44.03216 -22.04915 17.439152 54.944218 43.785343 42.89761 17.986065 -40.403343 -18.646902 33.97267 -102.00249 74.045044 34.773563 -56.984344 45.862095 0.879447 5.4501395 -65.980896 65.32795 98.12565 26.327747 23.7407 -6.275602 75.25908 66.53472 -45.85674 -0.48653156 15.013193 23.725924 87.4687 -49.582455 -43.890408 68.54263 -63.526028 10.075879 21.441536 10.954568 -50.71058 24.725328 9.782872 23.99871 71.276886 53.397976 91.720726 -27.119865 -80.7762 13.61846 -34.61467 -10.991632 -1.1288003 -3.7160318 121.752426 42.223076 -53.999535 -8.332468 37.694935 61.356228 23.994053 -6.830354 -17.081238 -3.5553763 48.055035 55.22948 -14.394204 -1.2717339 -44.360542 11.108863 -51.188 -0.6652177 15.628255 -16.721783 -4.4310355 -28.712948 15.626468 -2.8309195 36.72397 33.673923 17.149931 14.080731 17.446138 32.621 23.453053 -2.1275632 14.368358 18.922367 5.3189363 3.0459526 33.01814 65.533714 21.429146 -0.5281233 -1.0924003 -2.1976364 6.686734 38.657047 9.5690975 -10.139561 -42.65242 -32.946487 -13.439357 33.716316 -2.0445526 -2.2394652 26.466171 -16.845642 0.49065015 -7.2755094 -11.462173 37.913258 -25.541199 -45.86427 -45.335 17.683546 25.289541 26.905985 5.5228205 13.693507 19.910978 -3.6519034 -6.6766176 9.1064205 52.879513 -6.8759627 -59.98282 -44.35532 -21.400465 -2.7585528 -9.268043 -8.058277 24.072092 11.033089 1.9128201 -18.989576 -19.130594 -16.623127 15.021171 18.574871 -27.476696 24.39658 27.681616 45.178005 9.477638 -67.536545 -20.921162 18.24332 -45.358204 -18.500702 -2.2737675 -13.122511 0.6492384 -20.237803 35.8787 17.591396 44.68113 -11.513928 0.7422329 -5.0361238 0.54008347 20.8105 66.67244 50.179676 -11.534834 -17.63376 22.138813 12.737594 -24.915836 -14.505718 -6.0852065 1.3445866 32.776966 -40.657364 -43.799076 -24.941568 62.972435 25.46365 26.863945 -21.251904 91.54441 1.8166561 7.329051 -74.015175 -2.7311046 -15.281481 32.547768 25.877792	Albizoside C is a triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has a role as an antineoplastic agent and a plant metabolite. It derives from an acacic acid.
5281222	-0.7635087 3.2621284 -1.029288 -4.737457 1.1769269 -8.826719 -4.8128204 3.0198944 -3.0969887 2.2638896 9.177345 -7.5755463 4.061895 7.514842 6.6883636 -0.18315917 4.485771 1.0735692 -10.202618 4.953084 -3.606457 -5.5477967 1.7584468 -8.014393 1.5472372 -1.1416671 2.3084402 8.852165 -3.4978993 -2.646769 -1.2346107 -2.1969497 3.20485 3.544869 1.5138254 3.8965302 3.4316156 2.1628985 1.0509323 -0.22300181 -1.9833821 1.2675169 0.6553507 -5.8354883 0.5555992 -1.0534351 7.006395 -3.1951005 0.23977605 5.690573 6.5135384 1.4551007 0.9397121 2.9076128 -2.5685186 1.1137743 -7.1006637 -2.5270174 -1.1286244 -0.7877374 -2.8328717 -1.1442978 -1.0637628 1.205916 -1.1688248 -0.04399467 0.81974983 1.2004666 -0.94867444 2.3910277 4.114689 0.29862654 -1.9782363 1.0907387 -3.4442487 -4.6638823 -7.482248 8.084421 8.022175 7.264203 1.7531298 -4.020588 -0.27887738 -0.18554536 0.27277875 -2.1960135 -2.4566162 -2.7606404 8.111511 -2.9382007 -0.7436126 -6.2646685 0.5280825 1.3980285 1.1947362 0.17053422 2.1514003 -0.40218508 -8.142581 0.28507644 1.4419782 -5.5679145 -6.6771097 -2.0302682 4.2644687 1.6670392 -1.4589584 -4.381569 2.755057 -2.0134554 -3.2903764 -2.843219 -3.7631147 -1.8695607 6.4488883 -3.6220222 1.852881 0.59810257 1.4276474 6.8046002 3.5239449 -1.2666457 -3.8727806 -2.92679 7.7024703 -6.3514614 3.7522438 6.146097 -3.2935846 1.2998999 2.1754313 -0.14528897 -8.219813 -1.5732723 7.3401175 5.0064483 -2.5155027 -5.5410433 4.2891545 6.3105464 -1.6849811 -0.06781298 -1.038659 3.7448554 9.133012 -9.139547 -2.3309486 0.9913415 -5.26526 0.8965537 7.1135244 -3.526456 -11.963061 3.0116253 -2.2694178 2.3873067 3.7454746 0.7606864 -0.13462566 -7.3222823 -2.486171 0.30295426 0.35954237 -2.791933 7.6020327 -2.3044808 9.883257 4.8343363 -2.8796494 -5.0928955 -1.2633324 2.6935482 5.981349 -0.5396774 1.769129 -1.173838 4.5664973 -0.14428684 -4.522814 2.6701639 6.052779 -3.260127 -9.537449 -3.1741283 3.406491 -1.824179 -6.903601 1.2461712 -2.3690422 1.9368107 6.170609 -0.22724617 1.5204504 -0.29798543 -5.6513515 0.9679754 6.589013 -2.1054747 -0.4923881 -1.2466606 1.23273 -7.784104 2.4380338 2.6556325 -1.5202347 -1.9014043 0.19797377 -3.0876303 6.64232 1.4012843 -1.3503737 6.305926 1.9249243 -1.367266 4.5536633 0.022590145 -2.1543148 1.3794926 -0.17468467 -3.944326 2.129209 -4.683655 -7.164617 -0.98345715 -6.396292 0.6855605 4.3897643 -0.80831087 0.5380958 -3.3163776 4.2481327 9.126804 1.6550417 -2.4581847 -4.0404005 -0.40605038 -3.1725855 0.23227341 -0.8338747 -3.4038742 0.15346861 -3.6997392 -2.6705859 0.023073079 1.6648221 -1.1802567 0.33284533 0.14370424 -2.7343924 3.2856648 2.070843 6.806247 1.1908562 1.0023913 -3.935976 -1.4384822 2.8828418 -5.0595126 0.5109411 -5.184904 0.18113613 -5.5918407 -6.1407204 1.7938117 -7.3111386 0.43893135 1.711495 1.35828 1.4714843 3.5232403 2.700891 -2.684138 0.09639022 9.671963 5.112516 -2.443201 3.7208905 6.278093 2.071509 -0.26122683 -8.357143 -4.1407123 -3.7534335 5.1934953 4.3404136 -4.025019 4.0077043 -0.50893885 5.338318 2.3887415 0.98021406 1.0801463 4.014249 -0.7336342 1.2686691 -3.8849568 3.654761 -2.2767346 2.8979769 3.4040322	Butein is a chalcone that is (E)-chalcone bearing four additional hydroxy substituents at positions 2', 3, 4 and 4'. It has a role as a tyrosine kinase inhibitor, an antioxidant, an EC 1.1.1.21 (aldehyde reductase) inhibitor and an antineoplastic agent.
71306359	-2.7910135 11.477447 -4.572665 -8.880422 6.73034 -10.958569 -13.637368 11.24086 -10.794982 9.649214 10.218039 -13.74873 1.6342025 4.136201 4.1566863 -7.569521 2.8686514 2.2793646 -17.4574 6.633313 -10.322752 -3.9694357 -4.701694 -14.9238825 -0.16243806 4.996693 1.3202063 10.838688 -5.1557136 -14.028235 -0.606462 -3.5510168 3.1705925 10.299263 1.4946861 7.799851 2.1393032 10.220231 1.116263 3.886592 -5.6078253 1.7871424 -1.1022762 -4.931656 -10.021452 -1.9969828 9.600322 -4.316547 -3.9133413 7.4128523 10.505567 0.61955315 7.310116 5.961162 0.0830544 -5.8077145 -0.52677536 -8.771943 -7.843528 -4.0987625 0.7715931 -1.4054078 4.835583 3.4165332 -3.6757345 2.5012636 0.43948787 1.1718241 -2.5927603 4.994464 0.42903638 3.9815614 -9.559824 3.6242015 -6.373818 -0.58176214 -6.4125037 5.3908334 10.161924 12.049875 -1.4383744 -7.9055777 -1.3487709 4.8805766 -0.8323392 -1.7086573 3.393042 1.7595726 12.353407 -4.0087147 -4.348745 -4.825401 0.25413907 4.055617 0.65699816 1.4336867 0.4915471 -4.3523827 -5.940775 3.7689888 -3.895088 -1.68969 -8.308565 -2.3069243 2.7571723 0.2686371 3.4032297 -6.439763 0.58346844 10.127919 -7.599507 -4.5109754 -12.122519 -4.861727 11.619383 -6.809348 8.352187 7.704968 -0.4987766 13.057119 6.06715 -4.782794 -9.301807 -0.6543854 11.501709 -11.957252 15.057245 12.134309 2.121326 8.743382 15.699415 -1.7312346 -13.09692 9.236582 11.247303 1.6911666 -5.5975304 -6.734238 9.918656 8.207304 -4.3801312 -2.2034051 1.6612242 8.149071 14.507251 -13.566841 -5.263949 9.854845 -15.636435 3.9598682 16.09254 -5.805571 -14.978767 3.6028526 -5.6876717 -2.9636767 10.074054 3.6276329 8.771165 -13.036566 -6.7913795 -4.2496295 -11.518311 -7.1040916 11.529664 -8.606577 17.175117 9.964626 -7.4508815 -2.0727508 -0.5031957 -4.1473346 11.48783 0.08689935 6.051457 -6.9286513 10.084885 3.1201901 -14.4641075 -6.638847 14.64724 -2.5018399 -6.672673 -1.0815258 10.961932 3.093815 -8.917231 6.1260977 -2.5284543 2.9337704 17.77699 0.20649734 -4.420039 -3.0577598 -9.321214 -2.8617227 2.260432 3.2180169 1.7048026 -1.4717607 -0.04963702 -16.587086 1.9266988 6.4156814 -0.048903015 1.2050315 3.782438 -0.4775434 10.330937 5.9387164 -3.994647 14.026764 9.086401 3.101896 9.207566 5.8820086 -7.285176 5.296855 -1.2675924 -3.9000971 4.566465 -13.255625 -13.386786 -2.5602868 -16.865885 3.8071594 8.337917 -5.154048 0.68310004 -2.7431889 -1.0430229 12.625253 -5.222805 -7.1469927 -1.6628886 6.3356304 1.8823569 0.7440855 4.2499547 0.8428539 3.578235 -6.844737 -5.4855566 -0.08437336 -1.0370076 -4.7137218 9.1872 0.48102322 -7.1749263 7.4039984 10.390539 6.9873343 9.2935505 0.9917625 -9.219539 0.38252887 8.717692 -9.902631 -0.11942284 -12.856742 1.2752684 -8.02799 -8.31178 5.097422 -5.04579 1.1300596 -1.8464075 3.8757708 5.5878544 5.310406 -1.7354665 -0.64208966 7.4990187 10.649398 18.026623 -6.5225496 2.5576313 2.9536452 -0.042771917 -0.704126 -9.506248 -10.318329 -3.991873 6.105345 8.027176 -2.588319 7.7956557 -1.4809371 5.1057363 -4.3519917 8.299476 0.8856793 9.821661 -4.6653914 4.1880727 -11.066144 5.5642776 5.9562874 3.9860163 7.723207	N-(4-aminobutyl)dabigatranamide is the monocarboxylic acid amide formed from dabigatran by reaction of the carboxy group of its beta-alanine moiety with putrecine. It has a role as a hapten and an immunogen. It derives from a dabigatran and a putrescine.
40486061	-1.4468348 3.1725173 -6.282128 -2.312519 -0.44150802 -11.559042 -2.6082458 4.065215 4.2808814 1.479512 12.761232 -10.913182 -2.3807087 12.959627 9.217276 -2.7413526 6.8823595 1.1706009 -19.208462 4.689516 -5.394936 -12.19298 3.6437542 -4.1563406 3.6062255 -4.1830883 1.7436421 11.603776 -6.9401417 -2.628978 -3.8245513 -1.8992345 3.4567697 8.45453 1.3256848 6.6825953 -2.288936 3.6437616 1.0787777 -3.6859424 0.53940964 -1.7877092 -1.4825572 -8.190597 -0.19784996 0.13061938 12.381939 -7.412677 -0.24277642 9.370688 6.558792 3.777289 7.1886573 9.315179 -3.9052296 8.512582 -11.4109535 -3.2732449 -5.25884 -5.9029737 -0.5122285 -2.9687963 -2.2615821 -1.312301 -6.0218344 -0.91749537 5.599586 8.710763 -3.1865976 9.563386 7.786624 -7.4192224 -0.64467216 -1.0972915 -5.3554025 -10.128496 -9.850918 14.0798435 15.987263 14.437585 0.25717837 -9.266451 -4.545927 1.4130127 -0.6776918 -1.0036235 -5.616292 -1.3431939 11.191206 -1.8099535 -1.0198818 -5.4511647 -6.000714 1.7594064 0.40764314 6.562432 8.867687 -0.38361728 -6.4611635 3.3755553 -1.3115169 -9.611347 -14.65026 -0.5273465 7.4305944 -0.9260636 -3.9884312 -2.923113 2.7879298 -5.7491508 -13.588455 -0.8484293 0.60408926 -2.2114305 8.211004 -0.31412724 0.62350076 -4.6449885 0.6041897 14.073483 9.87616 -0.755731 -10.705785 -8.78368 9.910915 -3.6377444 9.3390665 0.614396 -5.610895 5.56559 3.8408153 -0.46641332 -8.603255 1.2138556 11.921636 4.9481077 4.915016 -6.1633353 6.045895 11.780527 -7.5243077 -4.5188155 -4.366123 4.9889865 13.115413 -2.6686494 -6.9205728 3.8529704 -7.6455417 -1.9382652 12.785892 -6.2470646 -16.925076 0.86093545 -4.1155095 3.7105038 9.959967 0.76529884 -4.6013556 -4.73832 -2.590084 3.725842 -4.9511356 0.6623261 8.755598 -9.870697 15.395773 5.2693815 -4.572527 -9.706313 1.5768235 3.0080123 9.131313 -4.8900228 -1.2873762 1.6095389 8.194685 3.4954715 -2.4586308 4.928543 2.584208 1.5903664 -10.096548 -5.3290906 2.750226 -2.8334575 -5.6562 7.8596067 2.2124321 1.7267764 4.90819 6.8262534 4.818029 2.8873143 -11.015101 -3.2786152 7.416341 -3.8986278 -2.7931142 -3.0140188 -0.75180626 -16.626118 8.275684 8.895821 0.943838 1.1256626 -0.39192414 -1.2818187 8.266688 5.128643 -3.9136572 10.340139 -3.0112815 2.0081563 4.069708 -1.828743 1.3051401 3.2721226 -2.981597 -3.5507023 -1.0662078 -8.46329 -5.2037396 2.6312776 -4.5581355 -7.399471 8.717682 -3.2215896 5.313577 -6.2390637 7.468773 12.123349 1.1369092 2.0054355 -4.7615247 0.8067831 -1.5433886 -1.6034825 0.66123796 -6.8266487 -0.022138834 -9.936846 -8.023463 -0.19405895 2.7415822 -0.7308116 7.865131 -1.7848384 0.25980067 0.43404692 0.25531057 8.087596 4.7240405 1.2430247 -6.637687 -3.4448428 3.0485075 -8.215995 4.028455 -4.574009 2.9447546 -11.886236 -2.6194339 5.4148393 -4.160616 -0.21817279 2.8997715 5.6781263 1.9104102 7.554065 7.970263 -1.8446082 1.5156255 18.384163 12.847608 -0.6733158 8.015768 3.774087 5.296052 -4.7144194 -15.228062 -8.596487 -9.576969 8.065196 15.176994 -12.494906 7.1639905 -1.060813 12.130766 2.7976663 6.292219 -2.1225781 11.439905 -1.3297224 0.9671348 -8.2009115 4.032155 0.23919623 8.579678 5.4367137	1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. It is a conjugate base of a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid.
91666331	1.8021034 4.026626 2.50387 -8.729799 -2.5552387 -9.038471 -3.0792873 2.66686 -6.1330695 3.0958865 10.063293 -7.964212 3.3462267 -5.0082765 -2.1145544 -5.6805124 -2.1789567 -1.1373874 -7.4646626 3.5449877 -7.86041 -6.288997 -2.977954 -7.9718533 -3.844038 2.9446573 6.4664993 5.7020082 -3.6871934 -6.600792 -0.17933553 -6.5433397 -2.187129 6.702059 5.8742056 3.9188156 -0.42372626 4.155411 2.1918004 8.7389965 -2.9101005 -3.0414374 -3.081107 -2.2628353 -5.955604 0.35729274 0.0631923 0.7080358 -3.972087 6.100592 8.320864 2.4469779 0.51942503 4.3000793 3.3723986 -0.45618597 3.983142 1.4651349 -1.8517225 -2.124969 0.045627534 -2.3519757 4.1909633 3.774241 -3.8227196 3.8961291 5.6133842 2.140299 1.8751626 -0.8566603 2.0015185 5.2274446 -8.367439 -1.5395316 -4.8653946 -0.6364315 -6.4203286 0.13861725 1.6600007 8.274869 -6.9265976 -4.262298 -3.8727248 6.604038 5.3031783 -4.553567 -1.854376 3.5499215 4.487038 1.203361 -1.4230989 1.4323868 -1.6567373 4.241271 -3.0120528 2.5181372 0.9517427 -0.6078612 -4.4364867 1.2177476 4.533762 -0.14266495 -4.1476717 -3.1220393 -0.7736727 -2.4875245 -1.6140479 -2.4664016 -1.4427295 5.0047317 -4.0936356 -5.256914 -7.3859863 0.4437693 4.9477143 -1.0744408 1.576642 5.4410944 2.6706915 4.9587784 4.9082065 -2.6494403 -2.3886962 -1.5663031 3.015756 -7.4057636 9.30704 9.047449 -0.8003527 1.8373024 8.698125 -1.8110188 -7.174877 5.991655 3.9848523 -1.7306706 -0.7578252 -1.4621962 11.361171 0.6217902 -0.24313511 -3.2681527 1.0530235 5.7223144 6.721322 -10.171823 -1.1096523 5.3523097 -3.0565763 -0.5454815 -0.99208367 1.6476014 -5.4772964 0.8595873 1.6307383 -1.774193 4.580299 3.3499606 5.4722147 -3.508456 -8.081462 1.5829393 -0.7367878 -6.711289 4.0680733 -6.3286605 7.8063245 5.081006 -6.208437 0.9666907 -3.1724484 7.524835 1.1555218 0.9175794 -0.37414244 -2.6990564 8.362562 7.0390396 -6.436728 -11.178367 6.2015743 -0.90767694 -5.2422724 3.1886175 3.8077545 0.03799551 -4.703495 1.5971174 2.2518792 5.47977 6.3052526 7.804463 1.820808 -3.156641 -2.6840172 2.2541084 5.3332014 2.0526855 3.0990157 -0.28419968 -4.0756545 -1.6900152 2.1016886 4.836749 -2.4720788 -2.9786613 4.303166 2.1736705 4.1108155 3.3298936 0.19157597 0.20229034 2.2422695 -1.1086869 3.6357021 2.5592275 -5.4138656 -2.2542279 1.984981 1.8158422 1.7496257 4.4472337 -5.1823564 2.921353 -8.519278 2.854948 -1.5379074 0.5238347 -6.2759395 5.4180427 -1.0376748 4.3536806 -6.367069 -4.237838 4.2889595 0.7283917 4.750752 -2.7151659 -1.1536713 0.17142999 3.1994815 2.9310257 0.45054024 -2.6661088 1.9973669 -2.7478786 -2.5274484 0.84927326 -4.8209763 3.6173975 6.271196 2.8534825 -0.89919114 4.0176883 -2.9503455 0.07664464 5.461228 -3.4924314 3.249853 -1.8533046 2.4864755 -4.8623714 -1.1389115 -1.3208762 1.1270591 4.103214 4.6505017 4.2737036 7.3737392 -3.0249128 -2.17646 -1.2363014 2.4698236 3.498075 3.9431229 -2.1269975 0.92338306 1.6772052 -1.2124159 -1.3237345 -5.0839725 2.0779474 -2.1256988 1.624741 5.795021 1.7566221 0.37460437 1.5479348 3.0011635 -1.4431791 9.343803 -0.005498557 2.4989636 -4.4713154 -1.8240988 -6.328711 -0.305014 0.73331195 3.6650019 3.5965137	Dapdiamide B zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide B; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide B.
3599	4.0227222 4.1323743 1.9168289 -5.28467 6.959057 -4.5691447 -1.1056087 5.8909664 -4.3080935 3.793293 7.644153 -8.820489 1.0908275 2.1704078 -0.4030971 -5.497383 -3.3214023 4.577618 -12.340708 0.55440843 -5.6539545 -6.7756534 -1.651442 -10.762648 -5.8415213 8.625032 -1.3711452 10.252755 -6.008584 -7.089573 0.07019853 -5.0059114 -1.3012966 5.153125 8.2862215 6.747573 -4.472593 17.309221 -2.5102212 5.734186 -3.922876 -8.077749 -2.4280367 -3.074262 -11.392933 1.296542 1.5117255 0.048548415 0.6828638 2.7067194 9.129666 0.2971933 7.554006 2.6540234 7.0956955 -9.011101 1.1864172 -2.3132277 -1.5787354 -5.361726 -0.6675969 -10.823309 3.0924315 11.8068285 6.087329 1.8583906 -0.6922736 -3.1257076 3.928155 -3.7672222 -1.0617769 -1.0675322 -5.422816 7.0026283 -0.042401757 2.8885107 -4.5628304 5.558934 1.0104558 2.7302694 -5.7896237 -1.4378622 -0.21080686 5.046399 0.17014506 -0.36347783 6.2690277 3.631375 13.073214 -4.0431867 -0.43583113 6.5362253 7.3041606 -3.0684507 -2.259664 0.59677994 5.121736 -0.66790015 7.1736226 8.566826 6.4646854 6.1445794 -3.1993513 0.21007377 -11.471141 4.4769597 2.7605193 -2.3098443 6.0679164 12.612303 -8.075804 4.521721 -9.876355 -1.3317726 5.9985228 3.9752443 -1.0763979 2.7084694 5.6276073 8.664301 13.56957 2.6832187 -10.410179 0.9039545 3.4330933 -20.542154 10.910491 12.588244 1.7514255 8.979438 11.228947 -8.4116 -5.331933 4.805759 6.9514627 0.5544595 7.4431806 2.7344296 14.70245 0.4965731 -6.9944663 2.8587542 0.099099815 4.350662 13.566322 -14.133189 -2.709642 14.086009 -9.390187 1.5968993 5.4478164 0.47660822 -10.173476 1.8173045 -6.704955 6.226289 4.8113813 12.064707 15.715872 -0.7066021 -7.9019485 4.9172263 -8.823599 -7.386546 10.269282 -0.5240025 5.0635376 11.053053 -4.980371 8.089387 8.38082 12.529237 0.25443786 1.3367944 -2.199512 -1.4807951 17.813059 4.733212 -9.812523 -13.029853 0.67768437 3.0721946 -5.2335896 -4.510617 7.5404906 4.225471 -3.9540584 1.7036295 3.6300097 7.652711 5.5657907 14.757127 -2.9720376 -1.4539056 -1.0578583 0.68444294 -0.40201342 6.5255947 3.4736426 2.0604405 -8.698264 -2.4218621 3.5361474 3.2305164 4.5564294 -4.916451 0.10063907 -0.5360337 1.5681458 2.8025289 -5.516674 -2.4418757 2.8903778 -8.284233 -2.7074752 0.8314467 -5.702212 2.6027734 10.396241 -3.095581 -3.8415332 4.7850823 -5.260043 2.3471112 -16.408237 -2.0218663 -5.9105577 -1.6899748 -3.0243976 5.966524 1.726486 4.3257146 -5.172534 -5.153128 1.9905573 0.447204 11.633222 -0.50162685 -5.3814855 1.1710916 -0.29348406 -1.9339015 4.4952664 -4.480793 5.048994 3.1710358 2.284708 -1.5646837 -2.0016851 6.1113315 3.029746 2.0578516 1.9345548 1.6623038 0.8445737 -1.2140131 3.900875 -8.066369 -6.8601146 -5.8693886 3.0836759 -5.0328736 -1.071141 -6.654288 10.418932 -0.5687138 0.95086086 -7.419875 6.77772 -2.7926533 -5.8799143 -2.324371 4.8019633 0.582767 3.5101335 10.869201 -3.219718 -7.0626297 6.679606 -4.678368 -1.5143739 -4.330167 -5.966944 -2.2106657 8.040973 2.2015285 4.127231 -1.3969936 4.709685 3.4744334 8.966564 4.2564726 5.33704 -2.205712 6.6212144 -7.981233 0.12913874 4.103705 4.760466 6.530486	Miltefosine is a phospholipid that is the hexadecyl monoester of phosphocholine. It has a role as an antineoplastic agent, an antiprotozoal drug, an antifungal agent, an immunomodulator, an anti-inflammatory agent, an apoptosis inducer, a protein kinase inhibitor and an anticoronaviral agent. It is a member of phosphocholines and a phospholipid.
101936042	7.853649 5.0682087 -1.5327941 -2.4409838 -7.426885 -2.641103 -5.82755 -2.8414981 4.5169506 10.080225 12.517128 -9.258995 -4.562083 14.658328 3.4994385 0.26510704 18.680285 -2.489201 -11.578192 6.29445 -3.8873115 -16.076555 -12.106199 3.005651 -11.562963 3.0799065 -1.7350373 18.695505 -0.5635761 -9.321972 6.08746 1.5270555 -1.9377172 8.630448 15.422466 -1.2310541 -1.438427 7.379627 -6.8218246 -0.59216803 -9.902324 7.3135233 19.716587 -5.128168 -2.4814339 -3.1427875 1.5578811 -2.1502068 -4.6183367 5.360066 8.66095 -8.582341 4.966482 1.260498 1.5578988 14.064842 -2.0878494 12.72667 -1.7022959 -0.40946478 11.272658 -11.072847 -4.5205097 20.327272 -5.535755 -5.5541263 5.4249587 5.545096 5.0225124 -5.7418537 -8.890013 -1.977299 -10.42336 -2.7737536 7.521863 -5.525445 1.1447039 17.066458 5.464818 7.3336883 -5.8149543 -3.1971352 -0.13636369 11.233312 3.7081957 -8.150751 3.3857687 -7.9054656 15.93733 -4.3647933 6.2349105 -1.4977825 -7.6756654 3.723232 -3.5227106 8.018246 -1.421235 5.0157757 -7.4162292 -4.7728963 2.7531419 -14.682041 -8.411038 2.107112 8.146125 9.578079 -8.634917 -13.537921 -5.834335 12.063247 -9.915813 8.148797 3.9645865 -2.0299797 13.076183 -7.8364196 -0.59508586 -2.859312 7.7576036 11.36385 2.7163413 6.970408 -5.8431816 -4.1853395 14.112348 -15.372986 13.450745 3.7117057 -4.3297954 10.499703 -0.7122016 2.4696074 -15.317421 4.766483 12.818017 6.073706 6.0135307 3.4669647 14.198695 10.0059 -6.5497537 -1.0145584 2.4601848 6.8697333 1.1620722 -9.364373 -10.196916 8.316784 -4.7742505 -2.8023071 -8.57401 -1.2144952 -8.344109 4.751788 8.220448 -2.2612486 7.201615 5.7746196 10.485857 -5.7990007 -6.6644936 2.1637037 -8.160189 -3.6654227 -14.684822 0.7597547 15.048513 4.991929 -9.714421 -7.1530447 2.8038597 8.846682 1.3002348 -0.017975833 -6.066057 -4.166802 -1.5307765 9.801368 -3.5520153 3.2219617 -8.654731 4.9906397 -11.851699 1.120158 7.2591467 1.0341055 -6.2314696 3.0846002 3.4510145 0.7853999 9.873516 5.0187263 6.3530507 -7.5884056 6.5951176 1.1065804 11.245359 -2.859904 3.5619183 4.511122 1.8821579 5.616196 5.548603 14.306047 5.186885 5.3848195 9.49981 -1.2336366 3.3301315 7.3495226 1.9941765 -4.085245 -8.438326 -11.26538 4.9221187 1.8458351 1.4521084 -5.5714145 0.8998593 5.511058 7.683084 -7.8305163 -8.722819 -1.3522487 -0.46516877 -12.861525 -3.8998828 3.4395576 1.6437368 9.438958 -2.2580562 0.47827917 5.903706 -4.077166 2.5275497 4.897638 3.492236 0.5108487 -5.841646 -15.010477 -6.29966 -1.3354838 -10.553631 3.6555665 -8.02212 -4.981391 -0.70793676 9.02621 -7.626331 -8.86695 4.4714894 1.9782233 -2.9506671 2.9315104 0.18051583 12.529809 7.315198 -6.7411637 2.894804 -1.8689632 -12.2042265 1.9514422 -7.93349 -0.082845144 -6.4419513 -7.8654103 2.5766175 -1.9331663 7.9881325 -3.016616 1.126226 -2.8715045 -4.4398446 13.59929 10.531107 -1.1774303 -3.765023 3.1696398 -6.118044 -6.3519716 -16.884146 -4.705853 -0.92972535 3.6898353 -0.03607002 -8.860641 -16.974014 0.22576582 13.998124 5.2785964 7.467376 -5.312108 18.851357 5.4510884 -6.675603 -19.040794 1.0562751 -6.6297407 1.9577297 10.276983	Celastolide is a hexacyclic triterpenoid with formula C30H46O5, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a gamma-lactone, a monocarboxylic acid and an organic heterohexacyclic compound.
12389	2.315429 1.7158401 1.1511189 -3.8046844 2.1876714 -1.2602577 -2.121653 3.2509081 -4.6493683 2.20161 4.1174498 -5.8639536 1.1988729 -1.9734752 -1.4249808 -2.6291919 -1.3821192 3.0832322 -5.0840573 -1.389183 -3.3630974 -1.9005425 1.3968921 -7.965794 -0.80026644 4.4077263 -0.37904137 4.474755 -3.69417 -3.3815918 1.0683324 -3.0458426 -0.9489695 3.5223408 3.6493485 3.4617918 -3.5183926 8.599182 -1.2604413 4.5581 -1.4520991 -6.166172 -0.0947686 -1.498093 -5.6248794 -0.22810623 -1.5665376 1.6497393 0.7783788 3.8731787 3.872967 2.4036865 3.2924354 3.7019508 1.9713382 -4.726076 1.695682 -1.7786403 0.4040441 -1.8776941 -1.5345956 -7.1466928 0.84884316 8.522868 5.1747875 0.3858677 -1.3540676 -1.6071253 1.5942427 -1.1464596 -0.8826787 -2.843865 -2.825653 3.5382683 -0.7163348 0.53613997 0.58432484 3.7694054 0.502721 -0.15027323 -3.7169957 -0.42884016 0.57194316 5.0698605 1.0304087 -0.056060366 2.3464513 0.9857686 7.5325456 -3.8749318 2.2328615 4.881258 3.2540226 -1.3836395 0.964636 -0.28150514 0.89018816 0.21230109 4.5936584 5.0151644 3.04427 3.1102118 -2.6105392 0.6467163 -5.68377 4.3598714 1.9645996 1.3409553 1.6520871 5.887468 -2.8452892 3.9901147 -4.7553964 -1.6598794 0.5250112 -0.39805543 -0.53786695 2.775741 4.2370396 5.4021034 7.258897 2.6287432 -4.0488615 -0.5702776 2.0803115 -8.525718 3.7022026 5.7410316 1.7967957 3.8387778 7.355138 -4.6728177 -2.7593422 2.9433036 3.7040982 -1.225845 3.5051205 2.3313532 7.5776215 -0.20504628 -4.5639386 1.0798252 -0.47721523 2.3184705 6.258903 -8.6071415 -3.4444828 6.3982277 -4.467121 1.46584 1.3400376 0.060428128 -3.9850786 2.220446 -3.7581892 1.8012298 3.09921 6.219729 8.626814 -0.25545835 -5.5004225 1.2000667 -4.0035057 -4.6012053 5.1447797 1.2348573 3.021361 6.014487 -2.8668492 4.628658 3.0677757 6.384099 -1.4522684 1.2250998 -1.8695743 -0.0075383037 7.9906025 3.0848417 -7.760886 -8.419415 0.43881106 1.4894935 -2.3842185 0.9079872 4.9023848 2.642406 -1.2540886 0.31465924 3.1937134 5.567531 0.3871376 7.7752357 -2.3652885 0.121845745 0.037650883 0.58548677 0.14443031 4.2687182 3.4717307 1.4143354 -3.5331352 -0.8431662 1.6548072 2.0917132 0.5093848 -4.576545 0.36261424 0.023911238 -0.5370626 0.59080327 -3.5622063 -0.88439715 4.074017 -5.8678102 0.28435224 -0.54837537 -4.340048 -1.4715191 4.5020185 -2.5947187 -2.666333 3.4742062 -3.18528 2.8976462 -11.225 1.6307814 -3.2171311 -0.78173596 -4.1522675 4.073941 -0.13311686 0.8858651 -3.0944934 -2.9910824 0.41729358 0.7233496 6.7437415 0.32460284 -2.3746293 1.133698 -0.95267045 -1.9731381 3.077295 -0.85982156 1.7741703 2.4494028 2.6725864 -1.5937295 -2.7378438 4.401595 3.1234536 -1.0356101 -1.0052366 1.1272162 1.2893112 -2.0727594 3.2414258 -3.9303765 -4.7428455 -3.182387 1.2226522 -2.7265918 -1.4123228 -3.2916036 3.9408717 0.22004245 0.14573777 -5.1247463 5.1070905 -0.9350302 -2.7693222 -3.7780948 0.77071214 1.3455281 -0.64037263 5.7984524 -2.5758686 -2.0139532 5.495412 -2.7583933 -3.3448675 -1.1419293 -2.0824556 -1.1387949 5.377786 3.0682182 1.6503855 -0.91146475 3.525581 3.8028233 5.2302356 2.1994717 3.8401566 -0.20871173 2.3577356 -5.133176 3.3684213 -0.20180456 1.8312361 3.4407234	Tetradecane is a straight chain alkane consisting of 14 carbon atoms. It has a role as a plant metabolite and a volatile oil component.
66977	1.282902 4.093807 -5.3785453 -3.616895 3.9112382 -6.683435 -8.081183 3.401933 -8.018357 7.748808 4.3062506 -11.910113 1.1650649 -5.478687 -2.2296333 -4.2480626 0.6946598 0.03401646 -11.586314 0.6792548 -2.844539 0.5008826 -1.6502233 -8.526166 -0.5720945 4.1668453 -1.4873626 6.318491 -6.6128535 -5.575506 -0.3675888 0.039406568 -0.5848484 5.0448513 3.5675182 -0.22287947 -8.651793 6.754492 1.4237982 5.46144 -4.8501425 -3.2875404 -3.5856512 0.71498036 -9.346327 -2.667934 -3.2960281 -0.51195335 -3.942992 3.9508517 2.445519 1.8419499 2.2165022 3.086361 2.7753136 -3.381372 -2.0805027 -2.3965402 -2.3997092 -4.22945 1.6788985 -6.328049 2.6452758 5.8674407 1.780255 2.787248 1.9630485 2.6257355 -1.54532 1.2132213 3.7237535 0.7410858 -7.830738 2.6746497 -2.4432828 -2.0980506 -0.5544012 1.3868275 2.0540376 7.12863 -5.8122635 -4.0944633 -7.397253 8.412662 1.3426927 -1.5770677 1.7997456 3.1117167 8.390638 -2.57291 -0.17492768 4.9164534 -1.1434455 0.81796616 -1.7267547 -2.459274 -1.164218 -4.5480256 2.9224064 6.469243 4.954546 4.238265 -4.7205234 -0.18132812 -0.55890846 0.49158353 4.956611 0.7122168 1.0147254 5.665085 -4.577235 5.726445 -5.867742 1.0678488 4.751583 -3.5615704 3.029858 0.6255027 2.0606027 6.332576 5.035836 -0.27020028 -4.771435 0.6434943 -0.025381863 -7.060289 5.9074097 9.289071 3.8394945 3.3790174 9.965454 -5.0988135 0.14248388 5.2238655 1.4826887 -5.8542953 0.6758363 2.585329 9.282498 -0.62736636 -3.700026 -2.1315725 2.9847424 2.6111922 9.064643 -7.7235627 -5.257986 10.400722 -9.410825 0.34622154 4.189998 0.7516575 0.28475347 0.2588759 -2.3051274 2.5713866 5.334988 7.9317074 9.290731 -0.58536255 -7.0364137 -0.55168617 -2.603036 -4.574783 6.7805476 -0.9988434 7.657282 5.4007807 -1.5531496 1.0348177 -1.6875235 4.385941 0.53306174 0.8285839 0.47513568 -2.7775645 8.678666 3.2642884 -9.377409 -11.913744 2.3889544 -0.43584162 -4.086027 -3.434882 6.2680464 4.2074623 -1.8151642 -3.2570043 6.3078837 6.7543626 8.733181 8.366843 -1.0890002 0.28883773 -6.964104 3.7564788 1.8979979 3.9562197 5.4222317 -0.35243818 -6.554768 -6.0556755 1.0859175 3.215475 1.0989523 -5.2269964 1.7375665 3.0083175 2.604125 1.8565729 -3.8027878 2.544699 4.0655828 -6.3513556 1.9043585 1.1765841 -3.9481256 -1.171156 5.6322308 -1.0432823 -1.2352493 -1.2471021 -2.3656116 3.4616919 -13.019531 3.587912 -4.3092875 -5.889431 -8.060045 5.807822 -3.1348116 0.061903793 -6.4795337 -1.089215 -0.27775288 5.4010496 7.347401 -1.1689103 0.9328148 -0.7578807 1.6213317 -1.5044768 1.2799758 0.43488258 -0.6416211 -0.4435274 4.1037297 -1.5212532 1.4448441 7.2653484 5.603733 -2.8718438 -3.249626 5.3371854 1.599741 4.770323 2.9760292 -8.894468 -2.8320303 -3.0789204 2.4438922 -5.3376713 -1.0733458 -4.0369506 4.9595437 -0.2788149 -0.042254016 2.4390678 4.5531807 -0.5246596 -9.028552 -1.0415472 2.93029 1.3007572 -1.6194596 4.9690886 -1.5424457 -0.8258468 3.9793327 -0.98889184 -2.0884612 -6.4946795 -1.4523699 -4.9418416 6.112131 -0.5936095 2.9195886 -0.5542327 0.96698105 -0.004852306 5.070893 -1.8934771 2.0752869 0.85796475 3.1030736 -5.458267 4.906507 2.2267113 3.4668095 5.562377	Synthalin A is a member of the class of guanidines that is decane having guanidino groups at the 1- and 10-positions. It has a role as a hepatotoxic agent, a hypoglycemic agent and a nephrotoxin. It is a conjugate base of a synthalin A(2+). It derives from a hydride of a decane.
72193809	10.044508 22.00674 7.627128 -14.011123 9.483895 -27.368996 -5.7015886 21.438778 0.15861872 15.573463 20.296183 -21.683311 -1.9478768 3.498004 3.4742517 -14.016118 1.646052 4.347317 -37.4112 10.401859 -26.762695 -21.361513 -17.266775 -28.443876 -18.290358 15.106113 4.644628 23.459206 -13.445303 -18.80931 0.32893118 -7.047077 0.8396836 20.053392 23.777246 13.319314 -1.776985 31.882551 -3.451415 12.126675 -16.380135 -9.552974 -4.3373265 -9.0748 -25.971292 0.64500725 5.0718045 2.7541943 -4.179348 13.860299 28.091831 2.8523443 18.432932 14.664911 22.542866 -13.017276 5.5317745 -3.162497 -8.09616 -14.431758 4.017412 -22.51415 10.504728 24.038517 4.385057 -0.5315473 6.5028906 -0.19680274 7.1413207 0.12329405 -0.28850794 4.635605 -22.528147 13.727828 -4.172859 3.0949788 -17.612707 12.059967 6.933179 6.8033533 -15.652054 -12.569999 -0.59366834 13.255685 4.896866 -3.709168 16.852232 11.508326 26.65134 -12.896524 -1.552102 6.046012 10.78336 1.1616206 -6.5973434 -0.3226049 15.303074 -2.2182372 10.62753 11.518115 15.004721 13.724863 -14.820616 -2.3713777 -10.96988 1.9293541 2.1974123 0.84920764 11.040009 29.850586 -22.677576 1.401417 -18.799301 -3.338544 17.047678 -1.2463845 -3.7391894 3.5363336 19.659397 21.17037 29.707214 1.377614 -32.302917 -1.3990631 14.052754 -35.041656 33.48469 25.358719 -0.7983141 24.672407 23.783297 -7.278039 -20.093822 21.5567 29.326145 -1.615569 12.4600725 2.7007387 37.647038 12.25241 -7.955692 -5.3089085 4.0716577 20.84197 36.51649 -35.13281 -8.594702 35.577038 -28.450123 4.2592278 18.02328 1.2505436 -27.50822 4.26211 -11.061925 8.618139 23.310207 29.719873 34.54209 -9.710574 -21.026564 4.5917373 -25.298538 -17.930882 16.442812 -10.222201 31.444185 19.667141 -21.52598 6.165857 10.33915 20.548111 9.241078 -6.781887 -1.0492246 -7.5377207 35.32449 14.244408 -11.514003 -19.817373 2.8509235 0.87027246 -11.2875185 -2.1355312 18.044502 5.02149 -5.117094 -2.088462 9.899585 9.126499 16.238272 24.859444 -2.1463065 -2.8637533 -8.659899 5.900872 2.3806627 3.2488139 2.1358428 -0.34920937 -15.966225 -12.0607815 14.047341 20.1697 4.9953303 -4.6115007 3.5146587 -2.6429298 13.272737 13.811537 -1.3130991 1.5740004 5.232541 -5.045158 -1.779724 9.241992 -11.724305 5.771472 20.77519 -4.6046343 -5.8239536 -2.7874742 -12.625044 11.07033 -34.033825 -8.744376 -8.682055 -0.019511804 -5.793373 6.1644006 -2.355907 14.978547 -11.008951 -10.827521 3.0463395 1.725486 28.896381 -3.9248717 -5.3893013 -2.6669598 6.7578483 -3.8253248 2.5015779 -9.963129 17.200361 3.2047052 5.55717 -8.927265 -7.4684043 5.8987813 19.228731 6.6390758 4.7514853 2.6947486 -2.2336445 5.2632403 10.385117 -26.300875 -11.484371 -7.6997585 0.46493554 -13.389691 -2.2646334 -7.9758415 12.751866 -3.9501958 5.634087 -3.652943 17.39384 -8.974428 -4.9999714 2.049419 14.427114 1.5484331 22.760092 14.949635 -4.9561267 -18.072306 7.869985 -1.1872561 -2.6625268 -8.995336 -11.884726 -2.1104355 21.854645 -4.5993156 1.18669 -7.5620165 13.093707 -0.06776804 23.956398 3.4291222 19.78094 -6.7212586 7.070362 -24.86769 2.537329 8.455654 10.034727 13.028775	(3R)-3-hydroxytetracosanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R)-3-hydroxytetracosanoyl-CoA [(R)-3-hydroxylignoceroyl-CoA]; the major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R)-3-hydroxytetracosanoyl-CoA.
9703	-1.5615757 3.458229 -1.4362005 -4.5740457 1.3270257 -3.0185513 -2.5166218 2.8531947 -4.4046755 0.77060413 4.1054106 -4.3257647 1.0038375 1.3968769 1.728582 -1.7769846 0.6872325 -0.54600203 -5.28722 3.4511876 -5.0945506 -2.662063 -1.5757935 -5.392368 -0.60677844 -0.12922773 1.930306 4.6695814 -2.2932475 -4.547262 1.738857 -2.6314921 1.0963043 4.270482 1.1321354 4.856502 1.62357 2.1686158 -0.45537424 1.9663801 -1.3224535 1.4012018 -1.0988045 -2.3385017 -2.5302234 -2.7242732 5.0951858 -1.6374747 -0.3225929 4.9464006 4.614938 0.9826397 2.3515184 2.3260999 1.475416 -1.6293554 1.4428128 -1.3208959 -2.654581 -1.0476018 0.25212127 -1.5130768 3.3242521 2.5269063 -1.9149989 2.3050508 1.663111 1.5483601 -1.325115 1.3030747 -0.9336967 2.626907 -4.9037867 0.8737682 -2.7887022 -0.2672006 -3.8204277 1.5245159 3.598653 5.6643686 -1.8126018 -1.7641189 -1.0115217 2.4279683 0.9307244 -3.198329 0.45927492 -0.72679967 5.7819753 -0.36298692 -2.154739 -1.9905118 -0.95710653 3.012913 0.77118015 1.4104016 0.90870327 -0.06249091 -3.6400197 0.9775987 0.11941806 -1.3251177 -3.4219127 -1.8390627 2.4663465 -1.1164517 -0.91781193 -2.5151374 -0.053043388 3.1497397 -3.4409444 -4.4288297 -5.0326805 -0.5157116 3.0615895 -3.1928174 3.5123994 3.0005982 -1.0006458 4.38831 0.60971415 -0.8976426 -1.9017102 0.23326631 4.6596746 -4.276137 5.9791923 5.236351 -0.05634281 2.9893606 5.938939 0.80434215 -6.1023164 4.686144 1.723281 -0.3318735 -3.5326345 -2.9402103 4.6577787 2.5518744 -1.7011689 -2.0315177 -0.40665817 2.3288226 4.922752 -7.146534 -1.1852508 2.8663669 -6.4254737 1.0774487 4.1525784 -2.8998466 -5.9882884 3.0500598 -1.1249924 -2.3192706 2.753344 0.40238518 1.7899171 -5.0416803 -2.848104 -1.6945441 -3.3980758 -3.5194461 4.0495663 -2.1793637 6.460887 3.8286011 -3.158263 -3.108736 -1.2867421 0.69344306 3.908072 0.58364516 0.6621633 -3.1620395 4.2758703 3.4762628 -6.6068087 -4.3381925 5.308084 -1.1647145 -1.5809982 1.6000015 3.1643786 1.4347582 -2.7960978 2.4023008 -0.21050453 2.368802 4.9590807 -0.16008008 -0.60843873 -2.270635 -2.1518664 -2.0732024 1.7952242 1.4062186 1.4735827 -0.6182356 -1.1714628 -6.0270567 1.045763 3.5932322 -1.4901683 0.39173922 1.9860516 1.0444868 3.7919617 2.023224 -0.9631552 2.7880726 1.4420775 -0.527096 1.8695542 3.0696487 -3.3006446 2.1448228 -0.24144566 -0.5332434 1.5417001 -3.889274 -5.166581 -1.0346739 -4.9261956 1.7239217 3.7943304 -0.21933554 -1.4559218 0.833107 -0.4509238 4.9045 -2.767813 -2.4597628 0.81225574 1.7488238 -0.86703235 0.3784396 1.2564561 0.78523517 1.5114189 -0.01979947 0.31709245 -0.8417785 0.47801235 -2.0856392 1.6045595 -0.068830855 -3.2069619 2.3974285 3.0820868 4.120982 3.6074774 0.9739305 -4.6693788 -0.94671434 3.9385774 -2.1083179 1.2458793 -2.7449057 0.77565646 -1.8449762 -3.631065 1.0573719 -2.4138625 0.6764557 0.26730973 2.381684 2.6323829 1.7370353 0.5291177 -1.5791938 1.0435102 3.7665431 6.839268 -5.1662827 2.0461895 3.7577093 0.42809537 1.5095019 -5.93858 -3.2085528 -2.0427692 5.9773474 5.048821 -1.194233 2.1149352 0.739413 3.0772812 -1.7268221 4.454693 -0.4452149 4.854661 -3.8823476 -0.54101825 -5.3541884 -0.08544312 0.91608226 0.5740329 2.8317072	Procarbazine hydrochloride is a hydrochloride obtained by combining procarbazine with one equivalent of hydrochloric acid. An antineoplastic chemotherapy drug used for treatment of Hodgkin's lymphoma. Metabolism yields azo-procarbazine and hydrogen peroxide, which results in the breaking of DNA strands. It has a role as an antineoplastic agent. It contains a procarbazine(1+).
57339286	3.8428917 7.8429394 3.5134807 -6.7274094 1.240212 -8.80496 -3.8912306 6.837781 -4.3390737 4.003404 8.957019 -10.053439 -1.1450298 -0.73745143 -1.7686138 -4.180228 -3.8115442 3.6307738 -11.052147 1.130684 -10.047782 -6.564604 -3.2597253 -11.50734 -4.720251 8.291365 0.66666734 7.081916 -5.6828604 -7.2180796 0.6349323 -6.0520024 -2.0319986 6.220958 8.622214 6.0939407 -3.955496 12.283352 -3.8694944 5.5386333 -5.2089305 -8.831435 -2.1327398 -3.648316 -9.085167 2.3054006 -0.08158738 2.9920807 -2.1351578 5.6877356 10.426036 2.0767455 6.5679474 5.1953483 6.4700155 -6.5057993 3.1380775 -1.0142219 -2.8349988 -3.8564856 -0.46856505 -11.225577 3.836657 12.036306 5.30531 0.82026446 1.320677 -2.051328 2.4819963 -1.9961548 -0.079869375 0.9347335 -5.908901 4.5856004 -3.2426112 1.3370454 -3.7824113 5.0001316 1.2487204 2.7184787 -6.1462426 -3.9258091 0.56552523 4.980027 1.6570178 -2.955119 8.052382 5.0939684 11.808968 -2.665815 1.4294058 3.2967434 4.347506 -2.6382046 -0.82962894 2.7778757 3.369854 0.251941 4.269831 6.1813626 7.231664 5.876111 -5.759145 -2.6945267 -7.373625 0.95537674 0.3097418 2.7331843 3.6149797 7.928141 -5.8931212 0.70207965 -7.270682 -0.562435 5.667162 -0.4525119 -2.9885616 1.7064043 7.874813 7.740532 12.288448 4.0382786 -12.328405 0.19575371 3.5857818 -12.631536 8.490847 12.681845 0.47716826 5.337468 10.328417 -3.330207 -5.5839257 4.6501102 8.095371 -2.473756 5.551237 1.2547737 14.205513 -1.2134192 -5.3555994 -0.097434044 0.6103549 6.6049876 12.109586 -13.998643 -1.8869792 11.573707 -6.645204 2.0627902 3.9821758 1.6117713 -10.095625 1.1057342 -2.1893196 4.228065 6.9885592 11.283628 12.79702 -0.46488857 -8.299368 3.0743032 -6.586546 -7.638587 7.06843 -0.5959409 7.6582894 5.660992 -6.294515 7.372813 4.2446585 11.136977 0.08182972 -2.390129 -3.5786614 -1.2402835 14.997274 6.762239 -7.138308 -13.982874 -0.45763522 2.125648 -5.879274 0.9149605 5.8742566 2.5441127 -0.03299854 0.016905209 7.051299 8.498598 2.426309 14.013061 -2.5728037 -1.1887503 -2.341572 2.1250527 1.067872 5.247872 1.8425765 0.5258582 -7.5408854 -0.0831509 5.160706 4.5815115 4.3186836 -4.51872 -0.20418316 0.7864709 2.5791497 2.5132449 -1.4609956 -2.4453094 2.5983937 -5.555736 -2.5255299 0.3656454 -5.498796 0.69865847 10.437012 -3.3886263 -4.160785 3.1941755 -3.2004483 4.5963907 -15.715884 -1.0208755 -5.117493 -0.17692846 -7.3636007 7.750861 -1.1682293 4.294085 -4.647166 -2.6095798 3.448944 -3.0940702 10.678309 -0.79944175 -3.8097222 0.19291435 0.56744456 -2.39575 3.3360872 -4.488128 7.7396607 3.3810594 -0.55859643 -1.6191473 -3.0118985 6.687938 5.9302125 -0.12043123 0.5260069 3.8147144 1.4086978 -2.0286329 4.232644 -8.872244 -5.1621284 -1.5723966 3.2130358 -3.79369 0.6502814 -4.5379004 6.5205503 0.11368589 1.5516088 -5.417059 8.969029 -3.9822645 -2.7035062 -2.219125 0.37651795 -1.0687964 6.1210275 10.925445 -2.2627826 -7.274544 5.575445 -1.9672589 -1.2895838 -2.7016807 -4.8070803 -1.289599 11.070449 1.2928821 -0.15274318 -0.6279495 6.5323405 4.7810564 8.955527 2.836635 7.003833 -4.844438 2.5768754 -8.192452 0.4484813 1.5515375 5.2975426 6.0145445	Phytosphingosine 1-phosphate(1-) is an anionic phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of phytosphingosine 1-phosphate; major species at pH 7.3. It is a conjugate base of a phytosphingosine 1-phosphate.
688189	-2.759711 1.9383909 -0.36274892 -0.793848 -2.0796747 -5.041923 -3.890701 -1.3185377 -0.5301101 1.3521726 7.744953 -5.6325016 1.3345203 8.651091 4.312408 -0.77698815 3.3952367 -0.49333024 -8.386975 4.7463155 -0.38464785 -2.6068902 0.8219518 -3.339196 -2.966029 -1.740547 -0.44196674 7.816902 -0.9068317 -1.994822 2.2623427 -1.9705036 2.2549062 3.5121522 2.4612281 4.056663 0.52037096 2.286966 1.7644002 -1.0410926 -0.009753168 3.4405792 -1.7650931 -5.3159003 2.6631691 -3.6014044 4.6143627 -4.1962233 2.5950704 2.7628486 4.9091983 -2.7779305 2.4506986 2.8265004 1.4371945 1.0319803 -2.970469 -1.7264153 -2.6011515 -1.5822467 -2.6015189 -0.5600703 -2.3261409 4.314953 -0.95741177 -1.1214921 1.9505054 -0.60889757 1.9633803 0.41913944 2.2415512 0.9125412 -2.1472344 1.522067 -2.095706 -1.1768359 -7.1663322 6.8429465 5.223606 5.895203 -1.767658 -3.4359865 -0.798298 0.62262106 1.7007711 -1.7465823 -3.0159156 -3.0153198 7.1480618 -1.777493 -3.3080125 -1.7160418 1.8320277 0.80472374 1.4455612 0.8577492 3.7026858 -0.18908316 -0.13692562 -1.3606837 1.5992321 -5.3280997 -3.8286884 -2.3952782 -1.0050111 2.3680146 -0.3461597 -6.6659636 2.6669157 1.8658541 -2.395329 -1.8045805 -4.756179 -0.9807434 3.6853306 -1.050379 1.0949373 2.0762742 0.98308855 2.5927932 3.2459545 0.031292558 0.006294638 -0.7482066 4.493115 -7.912517 5.8838935 3.3674245 -3.5830655 1.8073117 2.029438 0.527491 -7.0691 1.9197125 5.378319 3.2572172 -0.22723578 -1.2038 4.1845975 5.663311 -3.2467842 -0.9195429 -3.4959762 1.6508286 5.730876 -7.207857 -1.3425303 0.8156514 -2.7355747 1.0937321 3.2197943 -0.7408609 -9.036843 1.6873114 0.17838703 2.9042954 3.5350413 -0.26705664 3.8354933 -4.66324 -5.949903 1.5606585 -1.0969615 -2.2800715 6.0021343 -2.1428113 4.74645 6.132935 -3.7207575 -1.0819387 2.5246525 3.6085596 2.882043 0.2318551 1.2692188 -1.6282226 3.5047016 3.622785 -3.1729116 -1.1422126 2.2919443 -0.12952831 -4.527808 -2.1141665 1.8508035 -2.3431313 -5.2190742 2.2573943 0.16527213 0.803864 1.6347173 -0.17326358 2.8946135 -0.2210794 -0.75706583 0.06929417 2.8620543 -2.1962855 0.73700935 0.20936185 0.6903547 -1.673474 2.1030393 2.5315998 0.28988686 0.40051776 -0.9538776 0.6049026 3.0736225 2.6455553 -2.1045465 2.2247374 0.80574316 -2.3080344 2.6468127 0.27270922 0.009079799 2.4507432 1.2633711 -0.028683722 2.3266003 -2.0719268 -4.9225335 0.80251586 -3.4830134 -0.5649454 4.1033554 -0.49654526 -0.31377703 -1.4951942 2.2852743 6.590571 -0.38086426 -2.910658 -0.080447406 1.196574 -1.3006386 -0.8488039 -1.9325423 -0.8053652 -0.14162374 -0.7132834 -0.016346782 -1.2351401 0.68891126 -0.24700734 1.4630568 0.9906351 -2.1041436 0.97602475 -0.88534784 2.8380952 4.0165505 -0.28020948 -2.3020296 -1.4615312 0.45096308 -2.872126 1.3821702 -2.2348561 -0.75118047 -4.2537565 -2.7838643 0.59004015 -4.303881 1.3896024 -1.4928008 1.1822782 0.7522366 2.0719905 0.78815347 -3.8683703 1.5821489 5.7053323 4.963793 -2.2172315 2.774215 3.0393574 2.7403188 -0.5721773 -8.095425 -2.7158756 -5.9609513 4.247526 4.416203 -2.6441011 4.203175 -0.3784314 3.4706855 0.38429606 1.8408543 1.2707384 5.234057 -2.4639935 1.6109326 -2.8753517 -1.7531091 -0.56556976 1.4508837 4.095996	Syringaldehyde acetate is a phenyl acetate obtained by the formal condensation of the hydroxy group of syringaldehyde with acetic acid. It is a dimethoxybenzene, a member of benzaldehydes and a member of phenyl acetates. It derives from a syringaldehyde.
91847998	-3.4561815 4.971529 2.4495213 -0.7028685 0.09927674 -16.194715 2.2196665 -1.2381091 9.699882 3.899209 -0.515062 -3.9512262 -8.108229 5.428212 4.0584936 -1.1606265 4.9029355 -7.8087983 -19.57324 8.765369 -4.9800835 -13.791971 -8.998228 -3.7094972 -6.808474 1.9226272 2.1020977 5.0360403 1.6972654 -5.5897007 2.3497534 -1.6719209 2.3221288 7.3971786 13.850722 0.546582 -4.4435635 8.037261 1.9065547 0.46441567 -8.712343 3.6201744 -1.4509234 0.55682707 -2.6371548 -0.5231371 -0.73252326 5.5656133 -0.62567693 17.47581 5.889826 -2.5245702 8.643674 0.764416 13.027607 0.5333423 -3.4550118 8.799056 -2.7650032 -1.4849024 4.1174397 -5.7533855 1.6190422 4.358885 -5.6548405 0.55662614 4.189594 3.9818933 -0.861851 -6.355112 0.8560174 3.6153798 -10.034248 3.2165964 -0.12108167 -5.820919 -14.44762 8.579214 0.12573525 2.1819196 -9.046736 -5.9623117 -4.7905245 2.940389 4.7434683 -2.5114293 7.1515594 1.2843211 6.5580235 -2.4533641 -1.7423291 0.03769697 -0.3654736 3.6459274 -1.9328245 -2.916461 7.1552916 2.6017995 0.5926475 -3.4614651 8.189346 -1.5010539 -11.1937895 -0.43487126 8.274847 3.117076 -1.9479233 1.1608095 0.97966075 4.346286 -6.973266 4.844241 2.7229283 -1.5471663 11.652601 -8.421581 -2.5424266 5.1038647 8.153813 6.4711447 6.967555 2.641585 -8.330764 -3.3983326 5.580121 -15.42228 13.974159 6.7072396 -10.798882 6.983645 -0.0760774 4.271041 -11.347643 14.046901 17.180044 3.1462646 3.6474404 -3.095138 13.758374 11.613991 -6.1997833 -0.4694088 2.589112 3.574291 17.208113 -5.9727964 -6.5437946 13.138688 -10.804589 1.1339138 6.509482 3.2369335 -8.381016 4.0777206 0.32017392 3.2635226 15.210184 7.3227277 16.115828 -4.5094104 -15.194187 1.3788558 -7.1580086 -0.66793835 4.446071 -2.1097567 22.215532 7.024058 -9.707724 -0.33011967 6.9532647 10.059154 6.3185573 -0.601587 -2.7471352 0.16744085 10.535022 11.075677 -2.802155 -1.7177007 -8.806937 1.3394964 -8.406212 0.31011137 0.3580064 -3.4179366 1.5612304 -5.9603148 2.8621898 -0.56902623 5.8766756 4.435545 2.6286879 5.1268387 1.2723954 5.303248 1.8320382 1.0946119 2.073747 1.7349929 0.5873835 -1.2877051 4.41593 11.110479 3.627031 -0.3778401 -1.2592254 0.7607328 0.15939504 5.9100933 1.8905395 -1.9615644 -5.7258034 -2.777895 -4.1831794 7.0528474 -1.5218174 0.41608515 3.456501 -4.597557 -1.4603928 -0.3403612 -1.0293423 7.93821 -3.493579 -7.6951547 -7.665783 2.7350779 3.2879367 3.8753905 0.015179172 1.9298505 1.6398311 1.4105377 -2.337998 0.9958684 7.7843237 -0.80807924 -11.224553 -5.307433 -2.8983877 -0.6495757 -1.3390839 -1.9727741 6.82721 2.0315335 1.8667982 -5.419997 -2.3350782 -2.6756182 3.4007235 2.9400802 -5.4499297 5.781832 5.0256524 6.727253 0.60962427 -11.349317 -4.7516527 3.7562063 -6.076661 -4.530863 1.2202402 -1.0008357 1.1789484 -2.3124819 5.7002077 4.589789 8.731659 -1.5547241 0.8888957 -0.5150638 1.2007989 1.1636461 11.704967 10.734146 -1.7165728 -5.096515 5.8237114 5.6573377 -0.9604038 -1.906851 2.7103107 0.9277991 7.6660423 -7.2989135 -4.9059386 -3.2906322 10.112302 3.1655002 4.3153934 -5.735236 14.266169 -2.0785935 2.434103 -13.068061 -2.0095696 -3.1322622 6.5215383 3.1589105	Beta-L-Fucp-(1->3)-alpha-GlcpNAc is an amino disaccharide that is 2-acetamido-alpha-D-glucose in which the hydroxy group at position 3 has been glycosylated by a beta-L-fucosyl group. It is an amino disaccharide and a member of acetamides.
115244	4.3862824 2.222827 -0.5165912 -1.8728853 -2.368587 -0.8049454 -2.351236 -0.4725591 -0.8333622 1.8778317 2.2120855 -1.5348442 -0.21520439 1.7341336 -1.4048724 0.36528632 1.9546721 0.18889117 1.1312453 2.3557792 -1.8449634 -0.09848809 -3.5724847 -2.4286666 -1.4026695 0.5790409 -0.31239665 4.944348 -1.4236124 -0.54754424 0.29836312 -0.4289373 -1.1339962 2.4501212 3.1499822 -1.2115085 -0.8544203 1.22422 0.30380207 0.076211005 -2.4646616 1.1268266 2.7571957 0.8014707 0.04496464 -1.5174181 1.8273593 -2.804856 -0.8414769 -0.3393244 2.4212801 -1.969646 1.1955407 0.4975894 1.5242946 1.465425 0.34901014 1.8493944 -1.3696636 0.3366442 1.9595431 -1.9047548 -1.709644 4.309201 0.47000134 1.2481583 -0.27492434 -0.42603892 0.7382909 -0.013642639 -0.56817234 1.053494 -1.3334599 -1.7237294 0.34592116 -2.8408976 -3.2158034 2.8778515 2.1848357 0.8634239 -1.2904532 -1.6776856 -1.392785 1.9481682 0.7845855 -2.0677316 0.22141936 -0.179493 5.580208 -1.5669862 -0.533656 -0.42413333 -1.9867574 2.3739135 -3.3106675 1.9995254 0.68993354 -0.6231259 0.32949293 0.15619028 1.9312645 -4.19093 -3.2258365 0.6017378 -1.0173457 1.7502577 -3.210362 -4.238532 -1.2057576 2.8918715 -1.8662 1.8207718 0.86960375 0.2916905 2.2653017 -1.3467616 -1.0368873 -0.15677938 2.3204405 1.1722554 1.0997791 -0.21647668 -0.1699343 -1.6414707 2.4788241 -4.3509126 4.6535783 1.0506698 -0.017040193 3.008137 0.5192952 -0.6859332 -3.8782926 2.2095404 2.5285287 1.5847542 3.5321443 1.7375479 2.388304 1.6955538 -1.533057 0.23044741 0.0782637 0.7626736 0.76999235 -1.9968332 -0.88922745 3.7372518 -0.43916416 0.9764897 -1.8993226 -0.4929555 -0.8947065 -1.2537874 1.7504584 -0.9182382 0.47236758 0.8231973 2.1046326 -0.7955617 -3.8324203 0.9215975 -3.3308344 -1.684229 -2.7559178 -2.4385834 3.870475 2.0035608 -1.8614165 0.16210961 0.78084874 1.1889627 1.3436264 2.0737352 -1.1183934 0.30463547 -0.5598085 3.8700006 -0.87083983 0.83353907 -0.07403387 3.1974216 -2.7603939 -1.3881612 0.3570954 -0.8217335 -0.6454062 0.5278373 -0.060702346 2.299909 3.3954298 3.3263643 2.462228 -0.13190278 -2.3270645 -0.8470643 1.3332338 0.43245918 0.394717 1.5674971 0.61087406 -1.1387064 2.5130475 4.62293 1.0746264 1.4039233 1.3718121 1.4331713 -0.049412474 4.4778357 -1.5903274 -2.1475356 -1.1479254 -0.61473227 0.7454829 1.1571939 -0.61603314 -3.7144575 0.020292645 1.3234134 2.5051622 -1.5424033 -1.5893537 -0.27944964 -0.8792497 -3.9045215 0.62256956 -1.3959558 -0.79610044 1.2638078 0.9332446 1.250886 1.6443838 -1.0719769 2.2118905 2.8846161 0.6927741 0.43608493 -0.63246787 -0.33537447 -0.60877305 -2.6306062 -2.261488 0.21492404 -2.6366844 -0.64982855 2.500163 2.8479998 -1.0643619 -1.6529125 1.0244224 2.474157 0.2850653 -0.91096693 -0.080268204 2.7351274 3.1129827 -3.303254 0.66691273 -1.4892316 -1.8282838 1.1008425 -0.78919995 -0.8623071 -2.3186824 -0.584423 -1.5236353 -0.6346838 3.2254088 1.5152884 -0.4068793 -1.0869393 2.924827 4.2906165 2.3216045 -3.106892 -0.7051164 -1.988948 -2.974198 -2.5114179 -4.167127 -1.9284244 -3.1383927 -0.8236728 -0.011591017 -2.1254938 0.06602821 -2.1844995 1.0689207 -0.12665994 3.2678275 -0.19248031 3.313146 0.2405977 0.58792 -5.4062376 -0.8397771 -1.2334816 0.8943572 2.550693	L-proline betaine is an amino acid betaine that is L-proline zwitterion in which both of the hydrogens attached to the nitrogen are replaced by methyl groups. It has a role as a food component, a plant metabolite and a human blood serum metabolite. It is a N-methyl-L-alpha-amino acid, an alkaloid and an amino-acid betaine. It derives from a L-prolinium. It is a conjugate base of a N,N-dimethyl-L-prolinium. It is an enantiomer of a D-proline betaine.
23615194	4.886454 12.621277 3.010012 -2.2264733 3.8187768 -16.361317 -5.5758038 9.89277 7.939301 6.768693 8.440311 -10.037504 -5.172427 10.029293 4.3715954 -4.5542502 1.4628335 -1.783987 -18.468174 6.752979 -11.458776 -8.448007 -14.395778 -3.6620362 -10.185342 1.4068786 -2.9863913 6.2426925 -1.0985522 -8.13153 0.78257644 1.1512859 2.4372022 3.7597775 12.814665 0.7696308 2.0189917 8.444976 2.2118995 -3.6076217 -9.172825 1.7275616 -3.0639086 -3.7272048 -6.7379904 1.8367041 4.709951 -0.45460412 -1.1733682 3.1892757 12.171869 -4.3201966 7.5672917 5.356549 9.549207 -3.5983293 -1.0182556 -3.5762193 -8.402317 -5.974857 2.9373164 -4.8369446 3.0019722 3.8232548 -2.3275504 0.9237124 2.4850786 1.5163101 2.3603308 0.17384106 0.055764914 1.78755 -9.592645 1.4900215 -1.8065302 1.509268 -11.178388 6.8152037 2.8941815 3.263818 -1.9468548 -6.9470334 0.20538844 2.0457678 -1.3218195 0.5453868 10.678754 4.232672 6.6680384 -5.44417 -2.866164 -2.8303525 2.3807647 -3.1677372 -5.4679747 0.19234687 9.157941 -1.240044 1.8052211 -1.2317415 4.6494455 2.2704582 -8.759411 -0.21858309 0.8710792 -2.7698672 4.0849204 -2.544297 5.112479 8.52956 -8.8909855 -1.0195974 -2.0517282 -2.2204304 13.810317 -0.6696964 -0.41036794 -1.734803 12.033879 5.4022555 12.619762 -2.499438 -19.185005 0.46520782 8.029951 -10.803201 17.085346 7.5727863 -1.5504279 8.768311 3.4725258 2.4406896 -9.786877 10.63906 16.692537 3.6975563 8.231643 -3.1531408 11.8869295 9.881245 2.3469987 -2.5600486 2.4808786 7.6690607 14.264757 -7.2405715 -1.9909369 15.937832 -11.79266 1.4009553 10.822054 1.4898684 -15.413711 -3.3349934 -1.6505353 3.7537892 12.059269 10.062244 10.540895 -4.3439984 -4.4625993 1.4085445 -12.797199 -4.0826416 3.486844 -9.7604265 18.615084 4.214044 -7.8314214 -1.3533275 5.3976655 2.4797475 9.650993 -6.864091 1.8980743 -2.9540892 7.1235785 1.12211 8.781978 1.3806125 -3.1930935 1.7071872 -1.8813653 -6.1426888 6.1573715 -3.4411435 0.18759501 -3.0477567 0.87568223 -3.7360487 9.804136 3.8773997 0.3524324 0.3887468 -6.5105476 1.3698244 -1.2525376 -5.0586653 -4.3423824 -1.7909911 -2.6696143 -5.6817703 7.3833747 10.502928 4.659626 4.3533564 1.4187542 -3.5951593 8.63289 9.307526 0.97813797 1.9396979 -1.9786291 6.499296 -2.843327 6.2991796 3.5145345 6.033814 5.03887 -1.7559134 -2.5570202 -14.408637 -4.7442923 3.1014318 -5.5235667 -9.594498 -0.6211091 -5.0193954 2.6764562 -4.928936 -2.5865302 7.6714854 0.4746596 0.020541012 -0.5308896 0.3360232 10.136924 -3.406051 -0.6878147 -3.0999029 2.7965672 -4.772236 -3.7182698 -2.6256115 8.279655 0.008231774 0.7328482 -2.3811476 0.7696114 -3.6537206 4.8440347 3.533299 4.162936 -0.67493784 0.95706844 7.363587 -1.9198925 -13.284568 -3.5448744 -2.7286057 -3.2070405 -1.765225 1.528605 2.0236185 2.1728408 -3.5270967 -0.548766 2.0736706 0.9917244 0.15529981 1.3418481 6.230088 7.7916822 -3.7861419 14.720625 2.6819155 4.600281 -8.997679 -0.4551529 4.437062 5.567148 -7.478867 -3.9671512 -0.5600425 4.3603334 -9.725859 0.095910214 -7.14857 1.6298649 -4.2829304 6.4032283 0.6429306 7.0887594 -4.6731606 2.574195 -6.0135746 -4.64098 4.004286 1.0889032 3.6101594	Adenosine 3',5'-bismonophosphate(4-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of adenosine 3',5'-bismonophosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an adenosine 3',5'-bismonophosphate.
99564860	4.54472 7.965709 -2.494085 -1.132191 -4.111468 -14.088715 -4.654473 -1.8949151 6.9258375 8.604924 5.9012704 -7.388882 -5.2383056 13.483673 4.3891797 0.35379517 11.979191 -4.6466846 -16.096483 10.901621 -8.585437 -12.563348 -12.055722 -2.0490997 -10.985079 2.918261 -0.45072147 15.565479 0.60158557 -6.2700505 0.8162701 2.8371756 1.1027896 8.66051 15.601055 0.63343966 -2.5705752 6.6364074 -1.7381372 0.9976853 -10.131718 4.5666122 9.596032 -1.2399106 -0.5346559 -3.1057374 2.8508928 -1.3519969 -4.0615263 11.95846 7.4471498 -5.0293365 7.230345 -0.74319077 7.952012 7.706114 -1.8510606 8.595228 -3.2768552 0.53743 6.8836007 -8.122625 -4.077447 9.271399 -6.320965 -0.94177234 3.5628831 6.635583 1.9544746 -5.7035675 -3.485164 3.589982 -7.2682767 0.20334464 5.477354 -9.167802 -8.79951 13.902379 4.430984 6.293751 -5.834712 -6.446165 -2.807968 8.997213 4.43205 -8.035471 6.3346853 -2.42298 14.24163 -6.806308 4.0783267 -3.0534577 -4.8090806 4.015226 -3.810768 3.2413635 1.1361473 1.3439454 -3.572814 -3.58154 2.8126903 -11.460229 -13.3340645 0.3305273 9.805326 5.1397443 -7.245799 -9.08136 -5.862372 8.637188 -11.321756 4.699296 6.967708 -0.988371 11.72215 -8.719347 -2.0487754 0.94451404 8.805984 9.311093 5.782681 3.9411674 -7.8756285 -5.8628955 9.9107685 -16.648922 15.006267 7.1618924 -9.478275 11.232787 2.9803483 3.4856374 -12.3804865 6.553663 16.175217 5.789853 8.2031 2.8866732 12.712116 12.295474 -8.229483 0.47825778 2.2729897 6.3769293 7.554149 -6.2155967 -8.773018 9.791795 -7.2892404 0.8631046 0.21354939 -1.3620361 -7.7638645 2.0543723 4.1236086 0.8864062 12.295765 5.7907686 11.201105 -5.411031 -12.220758 3.2290766 -9.885494 -3.022422 -8.499529 -4.2073364 18.812878 3.7235072 -8.211241 -3.4061415 2.4050646 6.2572136 4.509822 0.8713124 -2.977519 -2.3691132 3.0172298 10.732654 -3.1470785 4.4235535 -5.93099 6.7890744 -12.824163 -1.812541 5.5213943 -1.591672 -1.528713 -2.6903377 2.418283 1.5867206 10.728527 7.070889 7.506245 -3.1733356 1.343281 3.7234375 8.107425 -0.017994508 1.6668583 2.4986854 3.2509847 -0.8443802 7.3921266 11.213834 6.5583797 7.0721054 2.5667918 0.22657824 1.2663403 8.837185 -0.1057623 -1.2964685 -6.8412275 -6.0643167 2.4595854 5.0637608 -0.33562195 -5.1868215 -0.27381715 -0.17288136 4.562297 -7.5285873 -4.386253 3.6709187 0.7446543 -10.7627945 -4.640842 1.5111275 2.283706 4.86476 -0.6358491 0.57988155 6.546418 -1.0886161 0.7001979 4.546503 7.0550933 0.4864625 -4.7123847 -9.700561 -7.7775135 -3.810773 -5.9893904 2.997616 -3.545045 -1.8627698 1.9464625 2.6607673 -3.0151184 -6.1575427 3.937085 2.061862 -4.852114 4.557209 1.9056971 10.818209 5.547541 -8.7585 0.8657447 3.0768378 -9.779803 0.44572335 -3.5381215 0.8952197 -6.501093 -6.688206 4.0737014 -0.8875466 7.867511 -0.67089546 -1.7106187 -0.014776368 -3.06899 8.329227 12.452521 3.3104484 -2.7471328 -4.5185375 -0.37159052 -5.2753515 -8.535013 -6.3452168 2.3071685 1.4865912 3.1067445 -10.303327 -12.672332 -2.954674 12.385001 4.8303638 2.529739 -4.5152044 16.23886 0.32660237 -1.7992041 -13.760218 1.5762094 -5.7415595 3.834716 5.687943	Epitestosterone 17-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is epitestosterone in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. It is a 3-oxo steroid, a steroid glucosiduronic acid, an enone and a beta-D-glucosiduronic acid. It derives from an epitestosterone. It is a conjugate acid of an epitestosterone 17-O-(beta-D-glucuronide)(1-).
9830707	2.5029445 16.089813 -4.268863 -4.8249106 -1.0493256 -10.843455 -13.622125 5.4590263 -5.947474 6.199861 13.407588 -9.856642 2.9338145 12.948628 5.942437 -6.499681 5.287675 2.9398847 -15.611547 7.995731 -8.007955 -6.1730127 -5.220664 -10.614414 -5.7277775 0.6117071 -4.3633194 13.096521 -2.1924608 -12.781861 -1.8403478 -3.8045912 2.7906432 8.844217 5.0003653 6.453915 2.5180464 9.882329 -0.06784863 -1.2495239 -8.223972 2.9930682 7.392532 -8.395158 -5.875377 -3.3111317 12.162924 -5.772525 -4.869038 2.8672643 16.877142 -5.808488 6.8571653 7.7956295 -0.020289987 -2.190599 -3.566882 -6.891658 -11.599005 2.250984 1.3249906 -2.3344586 -2.3235545 10.352573 -2.0842392 4.8686934 1.8907356 4.615058 -0.6909171 -0.085674144 -2.0217166 1.9068164 -5.78811 0.8046093 -2.2794971 -3.3238862 -7.495189 13.343424 13.999597 10.838662 1.7008524 -8.542236 2.7776222 5.1292996 -3.3615296 -6.026554 5.4972663 -3.2933033 15.445741 -2.957559 -0.83483106 -7.0578465 -0.9992809 1.2376151 -4.638579 4.6165133 4.0168414 -2.56472 -7.512629 -0.30836165 -2.6049395 -8.858152 -10.026769 -3.8003807 4.6141305 3.0532646 4.1859117 -13.464719 3.384311 6.517363 -8.148463 -3.9647903 -9.026483 -5.292745 11.893444 -5.5181475 1.3061337 0.111013785 3.7000363 12.950783 5.4602385 -0.5731104 -12.525046 -6.575497 17.636433 -20.163864 14.577095 9.702894 3.24741 6.6318817 7.9050198 -4.1381674 -15.997254 6.7945795 12.96021 8.38935 0.8434447 -9.674623 7.940894 10.844925 -1.2675503 0.56439793 -0.80377424 5.952561 17.605902 -9.916569 -3.04953 11.163495 -10.918832 0.5831512 12.638722 -7.9017596 -20.452684 0.70388484 -0.31934607 -1.2018759 8.013286 2.4768062 4.375432 -12.678356 -5.8289385 -0.4676366 -12.442065 -2.7161655 6.4717975 -4.3661647 22.105904 11.634157 -11.968674 -5.876699 3.1580029 1.1588266 10.6990185 -2.2912374 5.703261 -8.679487 12.254007 4.8228893 -11.2870245 1.854205 7.660083 1.3359863 -13.387978 -3.8620296 4.048756 1.8239188 -14.82913 9.137945 -0.66075134 -0.41914624 14.356154 1.7004676 -3.1177435 -4.9104137 -8.9208555 -6.069001 7.7474165 -1.1637329 -0.3946465 0.7248815 -2.105585 -13.79534 3.3173077 10.382694 4.2639756 0.89607507 6.7390347 -4.1822853 9.354377 9.85641 -2.7157009 12.121423 3.6837296 -0.7072954 9.002894 0.6033044 -4.151203 5.165864 1.438262 -2.600939 6.365076 -17.447117 -11.728371 -4.9228168 -13.0338545 -4.25036 13.5396185 -8.124628 3.2490797 -6.22007 4.32891 17.498615 5.0781193 -2.7671037 -0.15275979 2.2238717 -4.728584 2.5354948 0.7618444 -1.8750162 3.2358818 -9.819421 -10.633541 2.3435428 -4.273695 -8.62649 10.375899 1.3023423 -12.502416 3.019575 5.646324 10.606532 10.3144865 -2.33786 -6.673744 2.0257633 8.304676 -10.806053 -0.22442156 -14.108475 -1.2890984 -4.067421 -9.122094 3.9918804 -9.13556 -4.134009 -4.218781 2.0369043 5.0158496 7.6547823 2.6138034 -2.4174263 7.94406 15.057265 20.506464 -8.0828085 7.2356367 8.799631 0.8473707 -2.305305 -15.148115 -15.42662 -9.665482 11.74163 8.329696 -4.6039343 4.203061 -4.3093143 7.9976163 -0.12039671 6.936141 4.0934954 14.915908 -4.955711 9.044932 -9.55137 3.9602766 -0.8078472 2.2435021 7.904643	(R)-efonidipine is a 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate that has (R)-configuration. It is a selective blocker of T-type Ca(2+) channels. It has a role as a calcium channel blocker. It is an enantiomer of a (S)-efonidipine.
5289009	-3.4889073 5.7947135 1.2103344 -0.028395534 -0.025799673 -21.543728 2.5013165 0.41739815 10.899708 4.292178 0.8833058 -5.5709605 -8.435279 4.517668 5.3670735 -3.436206 3.3570733 -7.744393 -21.84433 10.988744 -7.4587183 -14.193144 -9.240985 -5.852038 -6.8693037 1.2208042 2.2201827 6.099129 -1.197905 -5.0252323 0.26676315 -1.0097291 3.1033258 10.317455 13.480399 2.7821746 -4.98882 9.865434 2.4972248 0.40672553 -9.539555 5.4889297 -0.5165762 1.8943183 -4.6628537 -0.14612237 0.7596269 4.160407 -3.0279772 19.327454 6.6650734 -0.92640316 9.985634 3.981373 13.005066 2.3395398 -5.573024 9.342746 -3.4811451 -2.9594452 6.0250006 -6.4159837 1.0640694 4.885542 -9.2912855 1.7181263 5.401295 4.096901 0.757228 -5.281804 2.954913 3.0724308 -9.594082 2.7662945 -0.9913478 -7.8327627 -17.498583 11.257627 2.0533257 5.374001 -7.709082 -8.696662 -5.4016943 4.514548 4.936544 -3.818373 4.097277 3.771686 7.538095 -2.1698823 -1.5745741 -0.82051057 -2.415474 6.076153 -2.0932856 -3.348836 10.707004 0.009332381 -0.5030046 -2.952245 5.8150344 -0.994262 -13.770694 0.32203218 7.9015517 2.9473383 -3.5579426 -1.1871307 1.5190916 4.566117 -10.220026 4.632263 3.051586 -2.1664684 11.723653 -7.7470913 -2.0800896 7.0644054 8.060784 9.783916 8.856555 2.2985067 -10.251838 -6.9479256 7.6990576 -16.087078 17.015184 6.991221 -11.310559 7.847367 0.9656572 3.5018792 -11.122471 15.631421 18.70103 3.3532772 6.284844 -3.4426494 15.245353 12.162524 -6.9804997 -1.1130322 2.5549774 3.3855937 21.38688 -7.732867 -8.119094 14.597538 -9.666608 0.97184074 8.515754 1.016478 -5.8612747 1.6996505 1.1476566 5.400381 16.872353 6.7778287 17.304306 -3.7861829 -17.17124 0.9486307 -9.320706 1.0111871 4.3675737 -3.877971 25.615181 7.3972526 -12.0733 -1.6622791 9.220787 10.65936 8.702436 -0.8519559 -2.965819 1.4343554 14.59044 13.549277 -3.4914823 -1.6301916 -8.530214 4.1393237 -10.934141 0.5570435 2.1776624 -0.7808225 1.6700671 -6.673777 3.4741797 -0.6161643 8.4232645 6.001673 5.236186 6.6497087 0.6210322 4.2308116 4.83742 2.0345488 1.0682546 0.71180105 -2.6221495 -4.0845346 6.588175 13.281149 4.530965 1.1729811 -0.332191 1.1706305 0.7815753 8.387484 0.4942695 -2.1374807 -6.727551 -2.2567382 -1.6617421 7.740105 -2.4644582 -2.3591006 3.472744 -4.887862 -3.542227 -0.3676605 -4.4422083 8.95472 -3.7076237 -9.637529 -8.2485 5.29082 3.8859878 5.0339823 0.35193646 5.3285055 1.4938338 1.9154956 -1.9723955 1.9499356 9.989159 -0.70973265 -13.80331 -6.037755 -2.9716096 -1.4479983 -1.7626541 -0.77715135 5.291478 1.0451556 4.2669473 -7.3423038 -4.0696917 -3.2805302 3.6765802 4.131529 -5.1991143 5.7354627 3.272764 7.583807 1.1328588 -13.144864 -4.439311 3.1607575 -4.9927535 -5.837062 2.7348695 -0.32974276 0.6911077 -4.6672997 6.391478 5.589398 8.294563 -0.4491018 0.67135656 -0.3946549 2.1785362 4.183683 14.437085 11.254092 -2.0301795 -6.601632 7.189649 4.634324 -2.275289 -2.7243226 2.7483282 2.291438 10.448893 -9.775419 -2.8191621 -3.4686704 12.345123 3.657052 8.469656 -9.018892 16.50243 -2.8874218 1.9606977 -14.25444 -3.0279937 -4.3004527 9.879907 4.1340637	Chondroitin 6'-sulfate is a chondroitin sulfate in which the site of sulfation is carbon 6 of the N-acetylgalactosamine (GalNAc) sugar. It is a conjugate acid of a chondroitin 6'-sulfate anion.
23616120	1.0621065 8.841125 1.4021888 -2.5107605 -2.8445952 -9.146965 -3.670581 3.7344382 -1.3396302 2.390854 7.116432 -5.5137835 -2.3948767 3.7083182 0.32586068 -1.6781474 -0.41505757 -0.3866952 -11.05217 3.5613518 -7.6631083 -6.106038 -3.7396817 -3.5630147 -5.8253155 2.8721998 1.4159129 4.1721096 -3.1314104 -6.1261573 -0.07320133 -3.6189125 -1.6043355 4.1419015 6.8371615 4.8470216 0.029781163 4.0670934 -3.67659 1.8854533 -4.4290595 -1.4167061 -2.2815633 -2.8698885 -4.05894 3.0994935 2.3492994 1.3392055 -3.0612216 2.700803 7.37683 0.6970224 3.7387395 1.9921194 4.9711504 -0.20221473 1.1944898 1.7811223 -3.9546962 -3.084512 1.4415123 -5.687293 4.360116 4.942572 -0.38286564 0.70401555 4.267172 -0.16197506 0.30244938 -1.349325 2.1217763 5.058144 -4.5709763 1.045133 -3.0251474 0.8721625 -5.409592 1.8984789 1.4464029 3.7507958 -3.144631 -4.54071 0.14047664 0.65424824 0.68362504 -4.2629333 4.87538 3.646563 6.3171043 0.25688827 -1.2152029 -2.8986063 0.8259316 -0.6235695 -0.56560487 4.53526 3.1183624 0.21827972 -0.67660654 1.1024617 5.18459 1.6781019 -4.209162 -4.26103 -1.2826471 -3.9776103 -2.8326466 3.1276429 2.0379975 1.0794508 -4.2152386 -4.6436515 -3.630944 -0.20794906 4.6997952 0.14619747 -3.8971312 0.5942207 3.9444664 3.2361612 5.088351 2.036775 -8.384161 0.6466292 2.5314384 -4.787893 6.106149 7.988115 -2.3972201 2.3686213 3.5713484 2.6433578 -4.473366 2.3787346 6.3286633 -2.1411316 1.7002448 -1.7347366 8.001824 0.77856636 -0.95344 -1.2598453 -0.45731884 4.5974083 7.197159 -6.9091845 0.524511 5.330806 -2.1637206 0.022090763 2.696195 0.6349819 -8.2815075 -0.23353577 2.258067 2.3060617 4.1857977 5.4799094 5.681594 -1.5834949 -3.9852567 2.6771345 -2.4503872 -3.498811 3.3334882 -0.717216 6.46333 -0.46898887 -3.09477 2.0454607 1.2657564 7.6663456 1.9633174 -3.6815348 -3.3814688 0.07536768 8.563992 5.413286 0.7367218 -6.5850735 -2.7350523 0.12956515 -5.8417983 0.5318665 1.5500804 -0.26803082 0.9766956 -0.9229993 4.4170246 2.3947847 2.362194 6.5780134 1.7736113 -1.4223126 -0.42649525 1.8440157 2.6650522 0.85264343 -2.3132806 -1.6752313 -3.158578 0.8203956 4.0056887 3.0079563 4.9849753 1.6838216 -1.4526047 0.7142269 4.7559085 1.752412 3.4160042 -1.560554 -0.5443576 0.92127645 -2.7520154 1.2474387 0.048590556 1.6464864 6.0115633 -1.6142015 -2.8286865 -0.16132948 -0.26997796 2.7328074 -4.301856 -1.9507904 -2.3571053 0.9837612 -3.9897304 3.6839807 -0.76937056 3.4878383 -0.7149796 0.57403713 3.6277335 -5.1094494 3.2503886 -2.002323 -3.3246667 -3.3174987 0.23063016 -0.6253029 1.8224145 -3.684952 7.889879 2.332255 -3.351057 -0.21478903 0.08057696 2.9878926 3.4638417 1.4595875 1.7327815 4.078816 0.4127353 -1.0602103 1.6247317 -3.058421 -1.4207932 2.3022397 3.1169937 -1.7506363 0.37462202 -2.1773632 1.571954 0.50060433 2.5324316 -0.028212555 4.572748 -3.5502791 1.9811984 -0.088750586 -2.1745865 -2.6660633 7.108235 7.1783395 0.28945947 -4.976472 2.0907445 1.9455843 0.8624193 -0.85521704 -2.0983186 2.2688158 7.818671 -1.7904364 -1.8382784 -0.23132107 4.244363 2.634575 3.656904 0.040881958 5.668927 -6.808201 -0.5219924 -3.29317 -5.151279 2.3018456 3.6234891 2.6097748	Aldehydo-D-glucose 6-phosphate(2-) is dianion of aldehydo-D-glucose 6-phosphate arising from deprotonation of the two OH groups of the phosphate. It is a conjugate base of an aldehydo-D-glucose 6-phosphate.
6762	3.0732553 10.257234 -3.2588766 -4.626625 2.0632133 -5.424187 -14.4795685 4.290856 -7.187491 4.0615067 7.2889047 -8.142551 -1.8980063 10.19508 1.0548106 -1.5091588 6.3439617 4.3480372 -8.372983 4.91634 -4.548937 1.5832497 -5.9563427 -10.858403 0.3948288 0.03413169 -0.4787092 12.377569 -5.7949634 -6.986562 -1.6336391 -1.6482614 0.9471491 5.4052 0.5942383 2.5446165 3.3653963 6.6785045 -3.9802713 -2.4327624 -5.649548 -2.2498665 8.084084 -2.8046968 -4.429003 -0.44419357 7.9382734 -7.325646 0.66648346 -1.4854126 6.461838 0.09014304 5.323383 -0.73261166 -5.9527326 -0.567697 -4.411319 -5.1934943 -6.1177535 -2.5276318 1.8771814 -1.4105494 -2.1166453 7.191146 -0.8832698 2.6445172 -2.1084719 -2.881457 -0.75530505 3.458022 2.3051412 1.9785032 -1.3560108 -0.34296012 -2.5799124 -2.8278937 -0.8813251 11.44599 10.484995 9.3751335 -0.12289114 -6.0777383 1.1902968 4.1153293 0.2868611 -4.0029235 3.5845437 1.785151 15.444582 -5.081911 -2.1492066 -4.7289467 -1.0659748 1.2320247 -3.963906 5.3751006 -5.614904 -0.28975573 -6.1896744 5.349147 -1.1330663 -5.75956 -7.3864837 -1.5212319 -1.5693392 4.466094 0.73305243 -5.2340627 0.04204765 8.08006 -2.5450835 -3.8186543 -7.9265347 -4.100169 10.456592 -5.0170593 0.013963193 4.3460016 0.23281223 9.499193 1.4538301 -2.7813535 -5.942197 2.5308685 7.3060994 -12.37065 9.862006 9.62654 4.42261 6.9682455 7.51303 -4.857617 -13.856323 8.0414095 9.710587 3.7724063 -0.5002413 -1.0858717 4.440524 4.745422 -5.329258 2.4552321 4.5887833 3.3397706 12.311038 -8.7222 -6.1036325 9.416538 -7.5437555 2.6451693 9.173981 -5.905039 -6.441903 -0.13553035 -3.0890934 -0.07540162 3.298342 3.720001 6.1814184 -5.2632174 -3.8368745 -2.114244 -13.634173 -5.587889 2.0820744 -5.948146 15.269246 7.3279853 -3.577878 -0.04792317 -0.25027865 0.12701616 8.153728 -1.4709241 3.9505424 -4.2978263 5.6802683 3.2904387 -12.143685 -1.2940764 9.133969 2.1229808 -6.629324 -2.6900465 5.0723414 1.2190692 -5.765778 7.1979737 -4.075597 2.269582 13.501341 -0.23704901 1.5579997 -1.0975995 -6.1253633 -1.8836141 0.8717576 -0.51541096 0.45576006 2.3373728 4.8809595 -10.189404 0.8854902 0.66126263 3.9329917 2.2919824 1.683881 -4.295982 3.1884477 3.6200666 -0.3986203 4.2903547 4.0108757 0.9036483 7.040778 0.4892915 -1.9538192 -2.549778 -3.9145846 -0.089677036 8.002523 -9.290028 -8.510205 -7.772411 -10.818538 -1.333898 2.9717798 -5.7107263 2.3355663 -0.6915215 3.6613028 6.362836 3.6970613 -1.990528 -1.0271167 1.727134 -0.26149225 2.4349334 -1.7751786 -1.0879775 2.6802537 -10.359221 -7.4125204 0.4455013 -3.6790318 -1.9731205 6.724512 2.8073535 -7.5863457 4.5889664 8.779448 9.490033 8.8188715 -2.5489025 -6.6471457 -0.95284545 5.0675883 -4.945052 -2.0061507 -11.427076 1.0584472 -3.1761956 -6.5783296 3.3677204 -5.4495163 -1.7720861 -4.842644 -0.6971873 3.3110785 4.5999155 -1.2191535 -4.009188 0.0831482 10.487774 14.0208645 -4.288495 -2.9207442 2.0456312 -6.3941393 -2.8032649 -12.316017 -5.7550654 -7.1479964 2.5515263 4.2960052 -1.35811 5.6272006 -2.1832623 4.301706 0.50721073 2.223104 2.4093997 11.135572 -5.3555036 6.3154554 -7.009747 1.6271507 2.5954921 2.1031597 3.5925567	Thiopropazate is a phenothiazine derivative in which 10H-phenothiazine has a chloro subsitituent at the 2-position and a 3-[4-(2-acetoxyethyl)piperazin-1-yl]propyl group at N-10. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a member of phenothiazines, a N-alkylpiperazine, an acetate ester and an organochlorine compound.
134160309	-2.3275416 42.130966 25.52449 5.2140827 11.47562 -103.553635 7.916722 0.7079911 67.330376 15.6424265 -5.6181083 -24.996473 -45.372482 38.077076 27.24296 -15.03041 23.124802 -35.9792 -128.36446 58.523003 -27.407196 -75.131615 -57.190544 -28.220161 -57.29133 15.729149 6.8908243 29.71651 7.479443 -32.96616 7.2869654 -3.2961316 17.91975 43.560707 90.098236 -1.0120821 -20.211926 54.54717 10.112511 -3.6626244 -61.95225 21.790419 -8.522868 9.233646 -14.367147 -0.48230335 -2.4406805 24.658188 -2.2331278 103.493164 35.569084 -14.989316 46.29174 2.326373 80.15327 4.1112785 -18.194174 40.764927 -18.03106 -4.979062 17.58456 -38.347797 -3.336582 32.195488 -24.461731 -4.9153614 17.497215 18.711393 -1.1695803 -43.520134 5.1426616 23.270435 -42.028927 32.4562 8.10791 -25.028236 -82.48307 64.11246 -16.150723 14.533897 -43.833736 -36.14726 -19.530638 10.052961 23.105852 -7.0512114 48.05301 16.492216 36.94825 -25.829777 -7.2780313 -4.5092483 3.1763527 10.936526 -6.672474 -29.075325 48.240383 11.450349 3.6215127 -17.260653 44.156487 -1.1665709 -67.14295 -1.476424 46.23341 26.548233 6.991164 1.7290113 11.248223 23.372671 -30.673065 31.316923 21.595526 -12.95378 76.3637 -42.655952 -27.29581 16.968212 58.58585 33.756992 53.307014 14.441905 -63.9861 -20.325907 27.870077 -110.58347 78.71686 38.08549 -61.41937 42.002975 -1.8288277 14.056561 -52.238358 75.6227 113.536446 27.999508 34.45345 -9.325837 64.64346 68.395676 -38.35608 2.8935008 17.366371 17.531183 116.1704 -34.66744 -40.089172 82.418945 -62.33021 13.642612 54.31663 19.504236 -44.77378 14.903746 -8.914063 44.059574 85.33678 52.053078 96.75729 -21.763397 -90.13958 6.9971943 -40.567463 -4.134766 33.671856 -11.929882 147.2197 38.655334 -43.70029 2.0858126 43.798096 52.850506 40.491932 -20.558563 -14.010907 9.461253 66.21356 53.70553 -12.493763 -2.95502 -55.064934 15.136777 -53.486824 -2.8122365 13.415955 -15.767286 18.896763 -46.69412 10.233663 -12.216622 33.74803 26.882406 10.04243 34.031055 8.185948 39.710873 2.389667 4.233062 10.3365135 10.429808 -2.4099944 -8.848557 27.486347 66.139854 31.102839 -9.919786 -20.524902 -2.3589096 -10.400102 41.108105 12.671867 -17.677792 -45.07131 -24.791945 -31.059122 46.184917 -9.728668 1.0315461 27.303364 -36.9214 -13.619791 -9.977994 0.06885746 43.965714 -19.744694 -49.95075 -55.39546 6.7403564 29.580511 17.89004 3.6444821 12.334573 21.5808 5.8766613 -13.34547 6.802205 68.427055 -0.74078685 -70.519585 -33.82197 -18.962843 -17.721598 -4.823105 -7.5646963 48.1954 11.699913 7.421596 -44.46646 -8.060562 -9.592806 12.365301 19.1749 -27.933676 26.611507 36.231773 53.223446 -2.971185 -80.65157 -41.45705 15.645211 -40.455196 -27.308609 14.625402 -4.7672243 13.602103 -28.15242 38.594563 19.921324 39.09382 -5.074415 1.3252956 9.9688225 6.918621 -3.540827 78.989 78.51367 -2.608362 -36.891632 38.570675 32.85289 12.69455 -23.910994 4.106298 -1.3844804 47.654945 -43.683434 -29.845438 -27.93498 60.779213 16.462528 16.59419 -26.785906 91.08965 -3.401708 31.224468 -64.16278 -14.459045 -20.794907 34.84337 23.544544	Alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->3)-[alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf is an oligosaccharide (hexadecasaccharide) consisting of a linear sequence of six D-arabinofuranose residues all linked alpha(1->5), to the residue distal from the reducing end are added via alpha(1->3) and alpha(1->5) linkages two linear sequences of five D-arabinofuranose residues, again all linked alpha(1->5).
79310	-1.4176369 1.9180808 -0.51427 -1.9113646 1.4350017 -3.287078 -3.1509693 0.7561734 -1.9057686 1.1380017 2.7854197 -3.0507689 1.1966842 4.2403536 1.9831362 -0.5471141 1.2380987 0.3782122 -4.0666347 2.1156902 -1.732858 -1.354505 0.10407381 -3.909347 0.03984253 -0.57023776 -0.58417815 4.060801 -1.6386049 -1.005108 0.0004056692 -0.8242866 1.1585952 1.3709013 -0.30582038 1.8889853 0.78227806 1.0765555 -0.42534527 -0.5234661 -1.0005889 1.5919107 1.3820064 -2.5528295 -0.6914083 -2.7406135 3.5395775 -1.9161578 0.1592335 2.4431846 2.8732939 0.14604095 1.4282936 1.3564041 -1.2312983 0.07707734 -1.475753 -2.6999304 -1.9917997 -0.58743155 -2.14542 -0.89725125 -0.7324729 1.5042727 0.20050931 0.116642684 -0.50291044 -0.6365943 -0.3460434 1.8043939 -0.20453177 0.8649061 -0.28908265 1.3000237 -1.1562744 -1.2847883 -2.3154087 3.718746 2.2814293 2.8027802 0.60797775 -1.5751684 0.41126037 -1.0555046 -0.2844314 -0.6849519 0.48006997 -0.59939003 4.6379814 -1.5348731 -1.1546059 -2.5036893 0.5070789 0.2348864 0.55898917 0.45349133 0.326626 0.24272262 -2.4604297 0.031508163 -0.10209013 -2.0042694 -2.5915585 -1.6040151 2.026856 1.2959969 0.5947034 -3.0394258 0.5178026 1.2459134 -1.7372572 -2.2893906 -2.842486 -1.2028425 3.078596 -1.8824188 2.326292 0.10832591 0.30502155 1.7071693 0.81469 0.26855227 -2.677996 -0.58592975 3.7498345 -3.9265995 1.9786972 2.8602343 0.24200389 1.0560687 2.6477857 0.48833668 -2.9816952 1.3042666 2.7116115 2.3717053 -0.84305733 -0.8492887 2.198006 1.7739317 -1.4321634 0.5034636 -1.0401807 0.90540034 4.773673 -4.5730176 -0.5725951 1.3159208 -3.382862 1.5527059 4.183061 -2.101586 -4.7099376 0.88504153 -1.6575363 1.3171631 2.0813785 1.0768481 1.392048 -3.6919155 -1.8809636 -0.53375363 -1.463939 -1.841558 3.0029855 -1.1636608 6.1052556 1.9320716 -1.8649396 -1.1895742 1.2835695 0.576735 3.301467 0.027981393 1.0708693 -2.2312708 2.478894 0.0061650723 -3.2478707 -0.04999675 3.131985 -0.25114912 -2.9147856 -1.1012399 2.4198337 -0.19373678 -2.421367 1.3239313 -0.9230648 0.8165646 3.0544078 -0.9036281 0.228669 -1.0648354 -1.8581288 -0.7265023 1.3604336 -0.19778712 0.06575301 -0.48060274 -0.4172485 -3.9697776 0.62800497 1.7469603 0.28344533 -0.093499176 -0.053915758 0.003037393 2.7580721 1.7954793 -0.9853252 2.2053351 1.0393256 -0.3654718 1.2660656 0.8744737 -2.046198 1.6675402 0.1440075 -1.6353722 1.4174976 -4.2948084 -3.2112143 -0.3292747 -3.7922285 0.20021372 3.2664227 -0.46792775 -0.59476477 -1.7723482 1.4140494 4.50469 0.21122247 -1.6158837 -1.5095687 0.54996455 -0.6506767 0.32788017 -0.09238303 -0.16848536 0.069764555 -0.9080198 -0.6181533 0.127236 0.47593042 -1.7631747 1.5174558 -0.17781776 -1.3393967 0.9130635 -0.0180092 2.3776305 0.9483047 -0.5987162 -1.8658829 -0.509117 1.1621768 -2.6829119 -0.23820765 -2.4103436 -0.5022267 -1.4157956 -2.9174733 1.4165702 -2.1902113 -1.0131251 -1.1119959 0.6670519 0.064544864 2.0454772 0.67545456 -0.85443866 0.12666059 3.1996622 5.076703 -1.6386132 1.3321921 1.6799662 0.8218466 0.50680405 -3.3959453 -3.4767249 -3.033468 3.271237 2.5093439 -1.2228183 2.9116933 -0.053274736 2.4700625 0.07850513 1.2025595 0.71441007 3.7292325 -1.0791025 1.2876993 -2.1551037 0.8903392 -0.5376334 0.2719376 2.5755396	4-(methoxymethyl)phenol is a member of the class of phenols that is p-cresol in which one of the methyl hydrogens has been replaced by a methoxy group. It has a role as a plant metabolite.
75619	-3.0983672 2.1470013 -0.35468867 -3.272267 0.477213 -5.351607 -2.0393438 1.9879832 -0.7624931 0.16607627 1.9724426 -3.3004167 1.9021028 1.4444065 1.2454411 -1.1217905 -0.71960974 0.45825988 -5.7978506 2.9384074 -3.9586227 -2.546534 -2.2499008 -3.298229 -1.678474 0.50786626 0.8538693 2.49368 -2.3465827 -3.6791906 0.26906186 -1.8137065 2.0965366 1.999673 0.83337706 2.4236538 1.2794497 1.9817303 1.9528223 3.097599 -1.2156166 0.08619115 -0.90225196 -0.6624838 -4.1091714 -0.6547823 1.5183392 1.138794 -1.0520185 3.200601 2.9183085 0.61210436 1.849469 2.7518895 2.9554672 -1.1611623 0.8218416 0.14350367 -1.9544766 -1.4374964 -1.046269 -1.8651965 3.2163763 2.2055976 -4.0236855 2.555094 1.3930454 0.57984257 0.7841308 0.26583773 0.23954853 3.4450011 -3.8477511 -1.344964 -2.4961257 0.9073224 -4.414273 -0.69783986 1.4232197 3.9716222 -2.0908127 -1.0077467 0.22250725 3.1243477 1.3816073 -1.3713036 2.5799365 1.386118 2.6930277 0.34503216 -2.1448967 -0.28562826 -0.79699945 1.8329532 -0.87573594 0.6333457 0.4914379 0.6555439 -3.9342535 -1.2779794 0.34058034 0.49472475 -3.201021 -3.3875325 0.91920984 -2.4550176 -0.45440367 -1.1255889 -0.42094022 3.152185 -1.674541 -3.7914317 -2.50049 -0.18579724 1.9602479 -2.3838096 3.026186 3.5797029 3.2023585 3.6817298 1.3046234 -0.20645899 -3.4181683 -0.44613653 3.7310836 -3.6747227 6.322543 5.3584228 1.0908823 1.7035017 4.802169 1.9344938 -5.695266 3.6648498 5.6257567 1.0169969 -0.892685 -3.0820398 8.373403 3.5450065 -0.40797746 -1.0192562 1.5609336 4.825802 6.0617104 -7.5541277 -0.12740026 2.091716 -5.4176955 0.73182887 1.8899884 0.669257 -6.8417263 0.34148753 0.170813 -0.95486104 5.1235924 1.1780969 4.2185884 -3.0846221 -3.8890676 1.8787191 -3.015582 -3.7883897 1.4426519 -5.981314 5.8385096 2.0543625 -2.5191722 -0.049624316 -1.6988711 1.4501847 3.398117 -0.35677648 0.46826577 -2.7520463 5.862562 4.667373 -3.296052 -4.9006934 3.4460182 -1.9603373 -2.8349133 0.96884996 5.2505703 -0.19758338 -3.6577892 2.0036094 0.80859995 1.5152259 8.386938 3.5660017 1.2425122 -2.8788168 -2.005348 0.09658213 1.0190041 -0.16959426 0.49308413 -2.4713001 -0.33350673 -4.0749273 1.791111 2.0281575 -1.9305593 1.3527807 2.9214392 1.5255939 4.1060867 4.1306825 1.4087882 2.397577 1.5286461 1.2059938 3.444944 2.4132876 -3.5354826 1.3827168 1.339088 0.10329383 0.74874854 -1.2750744 -4.3499646 0.6970383 -4.9182553 0.06793884 -0.047662243 -0.13070235 -1.4882313 0.43206537 -1.8939266 2.6093209 -2.4680295 -2.1974046 1.8418707 1.9696667 1.0577359 0.6182605 -0.40546265 1.1390857 2.2618454 -0.6858548 -2.1877391 -1.0677332 1.9702971 -2.8192065 1.3249202 0.26688927 -2.5865977 1.140499 3.7785718 2.7248707 0.15493181 2.1050572 -3.4821029 0.9191508 4.0972786 -4.349162 0.87268007 -0.9673182 -0.42118803 -2.825162 -1.6270279 0.67624855 -1.9833941 0.039461568 1.1236702 1.5479943 3.261329 -1.242834 -0.805894 0.690737 1.8551667 5.378961 5.410001 -2.90873 1.0798409 0.872486 -2.1565428 -0.972388 -2.469538 -0.81702155 -0.9236189 2.8198133 4.43026 -3.1098661 0.88200295 -0.04280226 2.1186721 -1.8173168 6.5098953 -0.59113586 2.788897 -2.9414537 -1.3551428 -2.7398114 -0.32246077 -0.33892968 3.245228 1.0639361	N-acetyl-L-histidine is a histidine derivative that is L-histidine having an acetyl substituent on the alpha-nitrogen. It has a role as an animal metabolite. It is a L-histidine derivative, a N-acetylhistidine and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-histidinate.
6993386	3.3591828 2.7401457 0.9515302 -3.7883213 -1.5166986 -4.405516 -2.3143132 1.8128582 -1.5743353 2.193226 3.7516482 -3.0266745 -1.1170532 -1.3637089 -2.0423694 -1.5900508 1.5640986 0.98605937 -0.13200787 2.4772055 -4.173587 -0.39758477 -5.4088025 -3.8575563 -1.4572464 1.6100614 2.0836687 4.06294 -1.5746694 -1.3822407 -0.106489934 -1.2241062 -0.4092919 3.214594 3.304404 -0.22540498 0.88612527 1.7965341 0.95890737 2.559782 -3.493272 -1.6439823 2.251307 1.5349047 -2.0344849 1.4758133 1.5455239 -1.119156 -1.7233747 0.77070355 3.887581 -0.121916905 0.7942533 0.8138043 0.98469746 0.45182213 1.3779697 0.14926782 -2.4555104 0.038566228 1.9829091 -1.3202554 -0.098936915 1.9521418 -1.9914736 1.1871195 0.07427937 0.36277312 1.5616844 0.17978986 0.22373694 2.486367 -2.1362684 -1.5761483 -1.2496076 -2.1376834 -2.2487288 1.6262834 1.1632899 2.9748654 -3.581809 -4.174105 -1.5447245 3.4411979 2.5670831 -3.8578873 0.81785613 1.9881406 3.470119 -0.62858325 0.026663499 0.2801303 -1.8508567 2.6725316 -3.6031728 2.0799446 -0.93926007 -1.1006894 -1.6410112 -0.5243579 1.316691 -2.4508114 -3.657137 -1.1047369 0.007055305 -0.3069989 -2.4619596 -3.3123085 -1.4113857 3.784186 -1.6065413 -0.6855573 0.20581031 2.17342 4.6582084 -2.7689054 0.36512148 0.15912443 3.1617928 2.1071908 1.969692 -0.8539825 -2.3837895 -0.858922 1.5560108 -4.338296 5.4082723 3.1174805 0.8153077 1.7502923 2.561243 0.7772789 -4.7605286 3.6797347 3.5168774 1.0875472 2.9964483 1.0810648 4.98313 1.5715019 -0.28778404 -1.2781128 2.471767 3.6763458 3.0181198 -2.4872746 -1.2125005 5.454691 -0.951597 1.2725017 0.11589673 1.5970552 -1.1804771 -2.3516989 0.32345635 -0.021340363 3.1724708 1.6914161 2.8803537 -0.50812775 -5.4022026 -0.263255 -3.9003062 -2.440961 -1.765033 -5.9128647 5.642114 1.9366997 -3.5667572 0.72143275 -1.9155649 0.13317755 2.275548 -0.24764659 0.6204429 -1.0219591 0.9177846 3.995699 -1.9884982 -2.1093807 3.2594907 1.3775237 -2.0330327 1.1207967 1.3905635 -1.1628872 -0.3462136 0.11849202 0.5124143 3.287493 4.6678257 3.1462438 1.869099 -1.0575552 -4.4049015 1.114363 0.8826698 0.5416203 1.0563323 1.2031715 -0.6788489 -0.504068 1.2381998 3.502055 0.031229705 1.2918246 2.9337687 2.1409757 0.24836795 5.080616 0.5620382 -1.59468 -0.9175622 -0.15447876 2.2102773 0.28362465 -1.9176644 -3.8141046 -0.37745804 1.3368345 3.1881876 0.08227353 -2.1846774 -0.5927226 -2.087812 -1.9497664 -1.3520281 -0.41562068 -3.751859 2.1716814 -1.9605662 -0.057216503 -1.8684466 -0.16052623 2.5331328 2.0020108 2.1515174 0.14803071 0.75427854 0.6702081 1.4574001 -1.1926332 -3.308204 -0.12718661 -1.6908586 -2.5411086 -0.26419482 2.928374 -3.7604043 0.44733578 5.2216063 1.9083955 0.7942228 0.5445793 -0.6787525 2.3708875 2.4527304 -4.725375 1.5159725 -1.8326466 -0.840521 -1.1070108 -0.31208402 -0.24228378 -1.0028201 -0.36526722 -0.34242088 0.55514205 4.3562465 0.5343163 -1.4213824 1.3769233 2.208862 2.6380694 4.3480353 -2.4025564 -0.8264463 -3.1915116 -4.5969896 -1.618849 -2.5989199 -0.965673 -2.494163 -1.7416394 1.7336602 -2.349221 -0.6650076 -1.2438169 1.9764668 -0.8989906 4.566187 -1.1347865 3.5871623 -1.2602439 -0.7891951 -5.3600855 -0.8459236 -1.6269119 2.242032 2.0726695	Gly-Pro zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Pro. It is a tautomer of a Gly-Pro.
122391312	3.9025755 7.018941 0.35120845 -4.0432854 -1.6159078 -4.575151 -4.8644595 3.181387 -7.5335145 7.3395443 9.434342 -6.6204867 4.0410624 2.7757742 1.436384 -4.964233 5.064284 5.3581614 -10.357944 2.1055539 -1.5794257 -2.6888092 -1.0529298 -8.599553 -4.5360575 4.9704266 2.7522788 10.622204 -4.2818646 -6.222061 0.013670772 -4.6461515 -2.0006695 5.1707006 11.801062 5.9105263 -0.27509326 7.8170977 -0.5120423 4.2035475 1.0310149 -6.3849854 -0.2857545 -1.6751254 -7.738131 1.8013805 -0.47371864 1.2751231 -1.7889533 3.0460262 7.060994 4.295801 6.5027905 5.867399 1.4936872 -4.6939945 -2.1272428 -0.42554373 1.6644292 -3.5809865 1.1485877 -7.985034 -1.7483438 10.767465 2.3801222 1.0331962 2.2272644 0.24187663 4.666081 -7.902068 4.1239905 -2.5937865 -4.667726 1.4587283 -0.01964508 1.1699247 -3.626027 9.1761875 3.7890763 2.545139 -3.2327523 -0.1220537 2.6760166 9.396787 1.8482659 -0.8375198 -1.676611 -0.4548346 9.622177 -7.9796076 2.824089 4.3525686 7.1130624 -2.0104432 -2.483974 -0.8009615 -0.081373215 0.25867474 2.204736 2.8124454 3.0471961 0.38075155 -6.0546126 -0.20400846 -5.6332526 6.5409822 -0.0714391 0.6017584 3.7716978 5.851422 -4.460221 2.5032854 -9.996731 -5.410629 -1.0156784 1.0828981 -5.9269066 5.3467617 6.2695966 9.534737 11.531575 0.7577094 1.8083693 -0.0894403 7.2895975 -16.68653 8.919873 10.317122 -3.9666183 9.698766 9.333838 -6.4110804 -4.609595 2.6107984 8.847929 -3.6483767 3.8809218 1.5100415 11.1274 5.0387554 -3.1079617 0.55868024 3.232235 5.111137 8.955669 -12.892363 -4.5806866 9.021356 -7.5008535 -1.377014 -0.3035816 -2.6841042 -10.683011 2.7766252 -1.4957728 -0.065469846 2.0089245 7.680156 13.0918 -3.6229966 -10.908106 5.3859687 -2.001927 -4.9911065 8.060084 0.7248528 5.0513873 9.910494 -4.1675115 4.3288913 1.3454093 7.5052176 0.27686095 3.185504 -1.6116303 2.2941234 10.34087 3.2882612 -5.654485 -3.0118027 0.8314378 2.0409048 -5.970999 -0.9990525 6.4054136 2.3911717 -3.6780946 -1.4083854 3.8563879 5.1921654 2.0160873 10.33171 0.9749485 -0.96426594 2.000523 5.2533383 6.075453 3.4409795 5.9117274 3.3331912 -1.06882 0.28825665 1.9514873 2.4620614 2.3355296 -4.51094 1.0302657 -5.8383765 2.5338948 -2.1060889 -2.6459064 2.6112704 6.5554338 -9.493461 4.1793633 -3.4827824 0.2924632 -6.5978427 5.698177 -3.9973197 -3.0347369 6.9656906 -6.150586 4.596473 -14.252898 2.8140059 -7.1749463 -1.2990465 -3.8297052 4.585818 4.735647 1.358099 0.2873192 -4.0414305 1.7206819 -0.8673817 8.947915 -2.8449674 -6.6726184 -6.587844 -3.5078783 -3.7899544 -0.5749112 -2.0058281 0.45993525 3.8073883 -0.48188186 -0.36828932 -4.717529 8.105137 8.957925 2.1989498 -1.7969105 2.7807806 4.0029416 -3.7161689 9.547251 -4.1320667 -8.9373665 -5.620521 3.096877 -5.7112393 -3.9395041 -3.4145772 0.6668206 2.2783215 6.461266 -4.1289487 7.5630293 -1.3502252 -5.064293 -2.537176 1.2894179 2.5241103 -1.5896524 11.174068 -1.1230464 1.6124998 5.919686 -4.727917 -8.488535 5.377201 -2.896169 1.1871258 7.0506997 5.1122837 -0.5348707 -3.53041 8.146855 7.306422 4.5040946 0.78463954 5.778687 -0.38673472 3.7649593 -3.2524269 3.6408987 0.21724617 1.8248725 3.4846168	(5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoic acid is an EpETE that is (5Z,9Z,11Z,14Z)-icosatetraenoic acid in which the epoxide function is located across positions 8 and 9. It is a conjugate acid of a (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoate.
3229	1.9564984 7.0603285 -4.9697647 -2.0218337 -1.3510357 -3.6820097 -8.989004 4.1128197 -0.04607013 1.1215315 4.7458777 -8.369431 -2.9412463 10.88871 -0.92828923 -0.43536794 7.2727566 1.7689526 -8.804449 6.3224792 -7.0909624 -1.1104171 -3.8090272 -7.7793903 -1.3889112 -1.9386626 -0.25853825 6.2845073 -2.2519388 -2.4572783 1.1861848 1.1882322 3.4384077 6.5034943 2.6420245 2.2202187 3.8302808 3.0554485 -0.38529998 -2.1946142 -2.6953335 0.91710323 1.1500849 -3.8905075 -2.0998762 0.7540566 3.9151611 -3.9280796 1.3371639 0.82426023 4.8836346 -0.112375185 1.7885098 4.1086245 -3.6138904 -0.11937496 -1.3456535 -4.771127 -5.0012136 -2.9060497 2.2318115 -1.686783 -0.39636582 4.0928507 -2.403685 0.61941147 0.07791544 3.2177188 0.34498298 3.062643 0.2879729 0.60016364 -2.8333066 -3.4482412 -1.3768318 -2.6161027 -0.6879528 8.70593 10.639579 5.976386 -0.7777385 -6.7465453 0.7399796 5.325663 1.9008956 -3.9657073 0.6032953 1.2790856 11.2131815 -7.1494555 -3.0136335 -4.354075 -1.0425068 -0.07001461 -3.263001 4.697833 -0.96711516 -2.724854 -4.522951 2.9390965 -0.84571236 -6.6420507 -6.8003287 -1.6084442 3.814602 0.9812472 1.1893021 -1.0694623 -2.6775062 5.3720794 -2.2796025 -0.48895785 -2.101657 -1.3851573 8.383639 -6.143862 -0.31014836 2.9715462 5.3011384 7.253105 4.023487 -3.022808 -8.62222 -1.0349815 6.1621013 -4.9109807 11.444604 5.8475194 0.5346384 4.7550015 5.915826 0.118061066 -13.302825 6.6057725 12.76876 3.3495097 2.9953473 -1.640228 5.122126 8.628418 -2.0077739 -2.0816271 0.3899528 6.447101 7.1060996 -4.8909063 -5.6193395 7.436638 -4.5976715 1.7291243 3.5025413 -1.7726767 -8.5821905 0.47554114 -3.1417027 -1.9208083 7.393174 3.1834052 3.8161428 -5.713011 -3.0435789 -3.1785626 -10.444339 -2.5244882 2.1289563 -8.958964 11.168894 2.3809276 -3.066734 -1.5757251 -0.8502704 -2.5143313 8.80384 -3.4432921 3.752011 -0.5068681 2.0203407 2.5185208 -1.4090044 3.2310457 5.6385965 -0.6429379 -2.686218 -0.80812544 7.447151 -2.6403449 -3.5074892 3.7508397 -0.034878004 1.2041975 9.254298 -0.5954083 1.0574332 -2.1820161 -5.4165306 -1.494755 -0.072624825 -3.0576224 -1.6544758 0.34757015 3.895668 -3.5918226 0.16099288 2.284599 -0.7483009 5.5287037 2.855098 -4.1552277 4.0016813 4.8921056 0.16395669 5.129971 2.8547359 5.698146 8.982422 1.2134173 0.18636551 -1.5558635 -5.4465938 -1.320518 3.9188886 -7.799385 -7.725788 -4.0661764 -7.4740057 -2.732262 3.0276065 -4.044715 1.8016279 -3.4062753 -1.378925 5.9379706 1.4222875 -3.0769339 -0.33127075 2.4961493 0.38763696 3.1991343 2.177039 -0.7882446 1.7004523 -9.067564 -7.387436 2.8688743 -1.8769778 -2.6632495 6.1300993 4.027895 -5.704307 0.8951295 7.3396206 4.7175407 7.063344 -0.9915674 -7.0428133 0.95685375 4.952783 -8.424659 3.5456014 -7.700216 -3.9249933 -2.4737468 -5.8192863 5.4236164 -8.029395 -1.9626888 -1.9221723 -1.2426015 2.0709896 3.0914695 3.896761 0.11554748 1.016639 6.6911325 10.504046 -4.364138 0.26419818 -1.2029265 -4.3855114 -2.8879225 -7.0059776 -2.7106004 -3.7990897 3.621854 2.4363184 -4.23866 0.42010543 -1.9091827 1.2502887 -1.3797766 1.979694 -2.7791212 9.838915 -4.530746 1.4020591 -7.733784 1.54539 0.58823663 -0.07709378 3.68743	Enoxacin is a 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a 1,8-naphthyridine derivative, a N-arylpiperazine, a quinolone antibiotic and a fluoroquinolone antibiotic.
46878503	0.4262733 18.648937 3.3442726 -16.648457 -5.962261 -24.01801 -7.0913973 13.858717 -2.529138 3.7117474 15.553844 -19.759508 -1.4182341 8.068936 -2.7462535 -11.567391 -2.4447641 0.4183993 -23.433598 10.117412 -24.190891 -18.775637 -11.330368 -18.618792 -9.56362 7.322876 7.6616325 12.7928095 -9.218872 -20.883137 -4.4795637 -14.469618 2.8628464 15.906074 11.692263 12.813503 -0.14245923 12.441715 -4.0020356 17.429716 -8.080077 -3.6779306 -2.168687 -8.389208 -16.104525 3.9888792 6.8948917 3.41947 -7.289089 9.786429 23.259697 2.2053838 8.053828 14.52969 12.410093 -4.222119 6.9598055 -4.5829034 -8.936967 -3.4552128 -1.6488113 -7.9584365 9.125377 8.089105 -7.848818 6.803454 11.250277 3.8388226 3.0963714 1.4778767 6.3279533 11.9794 -16.069773 -1.2174774 -14.810936 -2.4522386 -14.101283 5.317821 6.9766283 14.892309 -12.067576 -19.126688 -1.8935572 5.953755 5.0643687 -7.6916237 4.6397033 16.272575 14.783579 -2.6690097 -5.011404 -4.0401063 -1.3546689 5.314533 -4.3662186 9.733426 7.057899 -2.541192 -9.288955 5.0091553 5.601012 0.23863049 -15.857812 -11.602314 -1.4519429 -8.662695 -4.1629176 -2.283937 0.16642672 13.337832 -14.337473 -12.221071 -14.089169 1.0774374 14.961621 -4.0104923 3.1955056 2.8575735 10.627564 15.184455 15.9379425 -3.691734 -21.490088 -4.544478 11.270489 -16.213652 24.524988 26.611729 -1.7477436 7.857178 20.374193 1.6847169 -20.149017 11.389907 22.510254 1.2323819 0.3169167 -6.1638675 29.253403 4.808679 -2.8050404 -7.0944796 1.3450583 19.609324 26.299734 -21.218798 -0.98462397 14.897247 -11.395166 0.51237416 10.938683 0.44027963 -28.082325 0.5910977 -1.0171745 -0.44471505 20.19205 10.054381 14.390804 -10.342962 -18.616364 3.9652922 -13.781815 -16.176836 11.43118 -19.79139 25.122892 7.3033504 -13.500974 4.6215897 0.38864255 10.531424 9.105338 -4.5985627 0.5140235 -8.170201 24.789915 16.20515 -9.28577 -18.811523 12.369005 -3.3445923 -14.077987 6.6263123 10.657742 -1.1545621 -7.7570424 9.641168 6.8746862 9.163356 20.035149 17.7323 1.9290162 -7.2463036 -12.622517 1.4037162 6.5495358 4.186028 -3.7510633 -7.4736314 -10.859345 -9.191893 8.128353 14.536944 2.1180947 0.031350113 6.568259 2.259035 14.528228 10.408783 2.592252 3.2565217 1.7565582 4.1556306 8.105707 5.96934 -13.359753 3.339273 8.3974905 -0.24609762 0.5715188 -6.745567 -13.826867 3.4813309 -24.705326 -3.231595 4.3098097 -1.77607 -10.610071 1.5430158 -0.6124345 12.286299 -10.5203495 -7.2117395 6.0980754 -3.6280982 12.57078 -1.5723236 -0.08806309 1.0499711 10.160293 -7.439473 -7.099921 -7.5839167 13.79507 -6.7633224 2.642165 2.9542274 -7.4443116 6.2951274 18.772514 9.268698 4.957078 9.777618 -8.991217 -0.7799528 15.049938 -11.748092 2.2518942 -7.6270466 8.33092 -13.310545 -4.320287 4.3813334 -1.7762969 4.5644026 1.3853171 3.086556 13.531858 -8.152962 1.6979945 2.3944123 7.885586 14.199206 25.928225 4.7696815 6.728204 -3.364417 -4.525363 -2.2588854 -10.199985 -5.496061 -7.1467457 5.3674293 20.438124 -2.8881955 0.2411119 -1.090045 11.976509 -1.3489902 21.725422 1.6136134 19.668436 -16.485718 0.10141465 -15.15464 -3.7602992 2.8506596 13.100923 8.184592	Coenzyme alpha-F420-3(6-) is the hexaanion of coenzyme alpha-F420-3 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3. It is a ribitol phosphate and a tetracarboxylic acid anion. It is a conjugate base of a coenzyme alpha-F420-3(5-).
2724385	8.780326 12.59107 -1.3113755 -3.8645458 -6.3535743 -19.811663 -6.72009 0.18803243 12.789516 14.597015 8.958891 -9.306865 -12.122395 24.21081 7.9773784 3.7639825 21.751686 -7.1569004 -34.556396 18.034946 -12.317747 -26.293352 -20.805527 -0.11557382 -20.16906 2.4942837 -1.1362225 25.572844 3.1395056 -10.902853 5.8293996 0.0018048733 -0.8090882 14.45162 29.681606 -2.3835974 -6.4453554 15.26565 -8.682999 -4.6606607 -19.37386 7.9837327 14.103221 -0.74567527 0.0718044 -4.6651616 4.0659757 -0.19538307 -2.3707607 22.164238 12.38238 -14.482997 15.625128 -3.6721544 15.34455 10.622105 -7.2282715 16.649525 -9.493475 0.25498605 12.498394 -11.956723 -5.762219 23.51255 -8.450223 -7.02771 6.7336273 12.105978 3.9639492 -11.924986 -9.272071 4.4657464 -17.541197 6.552393 6.8261604 -11.248223 -19.361153 24.40232 6.7987022 9.888577 -16.254488 -6.173802 -1.1189096 13.033807 5.4841347 -14.179777 13.8313265 -7.3378067 23.409925 -10.1454525 3.597674 -0.017933995 -5.717612 2.0706682 -9.999745 4.868028 3.7418709 2.5764055 -0.5779346 -10.000526 9.300923 -15.454187 -21.228228 -1.2081317 21.750193 11.820632 -11.1239195 -13.9076605 -9.1438265 16.196533 -18.979881 7.5783587 14.162502 -0.7562969 23.947908 -15.271787 -4.4973326 1.8934969 16.739489 11.277751 9.630472 6.673155 -15.720021 -5.9944086 15.838534 -32.063873 25.71349 8.982939 -18.287676 14.130375 1.5782162 5.476869 -25.06603 18.376408 28.105482 8.767981 13.512314 0.7745708 15.475498 22.691223 -11.304181 0.2640638 0.33875287 5.3706555 14.526393 -4.3453555 -14.371786 21.046173 -17.219141 0.82988214 3.5891452 4.644779 -15.724215 2.7767973 2.7153249 1.9127765 24.228502 11.415836 18.77843 -8.96356 -23.560076 1.3474615 -16.607525 -1.6457695 -11.686077 -4.3708696 35.374016 12.144886 -19.573166 -7.876277 7.8475065 14.347116 6.3740063 -0.345623 -6.97819 -2.6910152 7.7928705 18.28902 -2.6793137 6.768058 -13.802659 8.684127 -17.97016 0.20141304 4.288639 -5.0429664 -1.9034426 -6.803293 5.6960588 0.9336802 11.83364 11.507146 6.004578 -1.3667719 5.765303 7.131349 7.8455496 -1.4701309 3.189726 10.289037 7.435658 0.9456889 10.940029 20.816599 14.156579 7.797488 1.5315939 -1.5435107 0.8651829 14.870593 4.606439 -4.047214 -14.963931 -11.701515 -3.4166818 10.873091 4.5984464 -5.0621953 -4.5680976 -3.1514938 4.072268 -12.406021 -1.3031899 5.9374714 -0.850966 -19.570452 -12.924389 1.7383752 8.050576 5.8017526 2.2169404 -0.5885814 11.6689625 2.2452385 -1.4714836 7.063548 11.296272 0.5253308 -12.6456 -16.643847 -11.834736 -5.2723913 -8.584864 4.0223274 1.252706 -1.2027622 1.4481477 0.98403984 -5.4544263 -13.744537 6.945144 3.7006192 -7.113354 8.061769 5.661376 15.259067 5.935978 -17.350128 -2.0541773 6.9178696 -16.722301 -1.2945082 -5.501916 -0.47841653 -5.1606755 -9.547238 5.371924 -0.6809548 14.793502 0.51872975 1.6244991 -3.2355015 -3.4082987 4.308734 23.889757 5.414899 -2.3010423 -7.7476845 0.4895328 -2.8646681 -11.582105 -11.596737 2.8364801 6.9596753 4.224258 -20.31451 -20.646532 -7.5988574 21.034613 6.0815206 0.5709863 -10.608277 31.061968 0.50777006 -2.4991887 -26.10178 0.7003293 -7.6785154 5.704941 11.309241	Digoxin is a cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small. It has a role as an epitope, an anti-arrhythmia drug, a cardiotonic drug and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a cardenolide glycoside and a steroid saponin. It is a conjugate acid of a digoxin(1-).
86290131	1.353259 1.4464173 0.7035041 -10.367751 -1.3233238 -6.212891 -0.25942564 4.79687 -4.389215 3.1116474 2.0135071 -11.582961 0.053279094 1.2454069 -2.4271095 -4.814572 -3.243392 -1.2174276 -6.9470835 1.9300498 -9.275509 -4.9013343 -4.3520722 -9.815115 -4.523386 3.5408525 2.4105809 10.771709 -4.87274 -5.9433203 -0.062313646 -4.8583164 -3.7959933 5.8097916 8.385453 5.3535805 -4.0325685 6.1349497 -4.233832 6.407612 0.024919689 -6.159172 -1.1310025 -2.896206 -9.584352 -0.07575545 -1.0337176 3.9590063 -0.029253656 7.7370462 4.661518 0.8058152 3.0229602 4.2992563 3.8787408 -4.112376 3.6154556 -0.31381127 0.3482972 -3.0039976 -2.004593 -9.869558 5.3551927 10.7757 0.42729914 3.4323835 3.870045 -0.0012959316 1.9498866 -1.5847712 -0.3766524 2.4794054 -7.393085 1.80025 -4.55725 -0.5431963 -3.2714932 6.459634 1.543542 4.372556 -7.0720496 0.6511383 -0.9247552 5.179617 3.105343 -3.733946 4.931649 2.9165921 12.185736 -1.441093 -0.6342176 2.571065 1.1179247 -1.1795156 -0.3000631 4.564304 -1.5936135 2.183477 -0.61472106 4.5435305 3.0703511 3.7857826 -4.0363045 -3.333992 -5.7265887 2.2782042 -3.5007484 2.6397786 -0.22115642 6.908091 -5.35346 -1.3846194 -8.267105 -0.11255172 0.74864817 -1.8701125 0.2889663 3.7372327 4.3710527 8.676894 8.248665 3.678793 -5.579004 1.4327894 -0.96772796 -9.027571 8.037805 11.261697 -2.1285279 0.43729484 11.185468 -4.1229477 -6.7248106 3.4539206 3.4688344 -1.980619 -0.44445053 2.5942845 14.735911 -3.097322 -6.681109 0.56949776 -0.38152802 5.432851 7.0134897 -13.563099 -2.1954062 5.667372 -5.09771 1.7208438 -0.6820596 -1.8611789 -9.675185 5.188639 0.9777812 -1.853044 5.0730424 7.571549 8.807065 0.46462393 -6.9478116 2.0924456 -2.834109 -8.734398 1.0544395 -1.8788419 6.0896053 5.6187634 -4.127325 3.257045 1.2301098 8.943238 -2.271725 1.9797126 -3.582251 -4.751675 10.049981 7.6127768 -10.431016 -14.704253 3.9347997 0.4887247 -3.2202244 2.8465798 6.191286 3.8226876 -1.8505584 3.9385145 4.539108 9.272287 4.162741 12.251995 -3.7084007 -3.554761 -1.2848045 -0.054030016 0.8812218 4.1766396 3.1232402 0.96339566 -4.2187223 0.82988256 4.450056 6.9059353 0.3246452 -5.0702815 1.920278 -0.3754652 3.661345 2.328162 -1.2459623 -2.4358716 -1.9560735 -4.4866924 -2.31571 -0.24951692 -3.5389857 0.04463038 6.5620403 -1.5799351 -2.6600552 2.3097932 -4.6328 4.0537806 -14.162884 0.53250384 -4.5076127 3.1738517 -5.056938 6.306389 1.6540947 1.4882367 -4.680747 -4.620473 6.311229 -1.1063586 7.8960857 -0.9461712 -1.9126159 -0.83865047 -2.2006652 1.5734216 3.056658 -3.185793 5.0959787 2.507262 -2.0792847 -2.1086414 -4.5678687 1.4255153 5.262854 0.82943046 0.92948544 3.2775238 -0.71156037 -2.7869272 4.4320693 -3.5753758 -2.3235433 1.1996458 1.3597134 -3.3098624 -0.22398195 -0.4478894 5.7538614 4.4157634 2.91405 -1.0792199 5.6742167 -2.9348485 -1.9742286 -4.1043763 1.3895736 1.8890387 7.109949 3.8195343 1.3834962 0.21421082 2.2005053 -3.285854 -6.8487635 1.3387487 -2.143682 0.72199726 7.848422 0.6380887 -2.5462804 -1.0499096 4.9033055 2.3885102 8.5578785 3.8698442 5.928987 -5.6914773 -2.5113323 -11.494922 0.7831183 0.9412004 3.3329637 4.150619	Omega-hydroxyphytanate is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxyphytanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a methyl-branched fatty acid anion, a branched-chain saturated fatty acid anion and a long-chain fatty acid anion. It derives from a phytanate. It is a conjugate base of an omega-hydroxyphytanic acid.
11467391	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824719 -6.486122 -11.610266 6.0927653 6.2101192 -3.7564156 6.811029 -12.336334 -29.572002 14.314035 -7.3989763 -20.366785 -15.047812 -6.9445653 -10.333954 2.3519666 4.6397567 8.083134 1.7963483 -8.537881 3.5201423 -3.1664488 4.0995336 11.654039 20.687265 1.2367092 -7.1271267 13.269583 4.091503 0.8342877 -13.337427 6.024906 -2.0362947 1.4981009 -4.4986415 -0.004717365 -1.0769062 9.974668 -1.8856939 27.35718 9.783368 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.751749 13.490626 -4.5840907 -3.7552876 6.670477 -9.294312 2.6850896 6.658256 -8.997618 0.89066756 6.9024305 4.955562 -0.9974687 -9.1459675 1.5526876 6.1811037 -14.957155 4.7476964 -0.79038644 -8.881933 -22.732826 13.487685 -0.31028906 2.82367 -13.293353 -9.887864 -8.037346 4.248758 7.9410944 -3.8129115 11.709257 3.6441555 11.226466 -3.7008882 -1.9309232 0.49266806 -0.3122953 6.4427857 -2.9663703 -5.651946 11.8098545 3.638749 -0.53201485 -4.781621 12.958441 -0.95787597 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159353 3.939273 -2.3972685 18.635489 -12.817227 -5.1573186 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289059 -4.9064927 9.729334 -24.354025 21.824532 11.183571 -15.604641 11.257681 0.54571223 7.1940475 -17.730225 22.747013 26.900904 5.0258827 5.823395 -4.6629076 22.806746 17.912113 -10.264705 -0.6671397 4.7250714 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686739 2.357654 10.4593525 5.33724 -13.343934 6.094295 1.1107395 6.141402 24.185478 13.328827 26.62755 -5.800734 -24.88982 0.7342708 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.674989 -15.675987 0.2712825 10.221562 14.771436 11.504003 -2.3691034 -4.4036617 -0.15077205 18.951862 18.426796 -4.70821 -3.5937338 -13.192572 2.7359288 -12.779518 1.0429626 1.383408 -4.3403487 3.0244102 -10.050365 5.0189414 -0.65269923 9.544186 6.772223 3.7284 8.288073 0.8703672 9.529584 3.0175486 1.7790236 3.1550965 3.2426012 0.3147775 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.606561 0.89843655 -0.24386126 10.032388 2.6191208 -3.2796803 -8.916223 -4.641253 -6.2198734 11.32622 -3.8611224 -0.17291829 6.806307 -7.0902934 -2.4803095 0.62697023 -2.4734063 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40473992 -4.2765675 10.449598 2.8601084 2.405508 -8.785033 -4.2295365 -2.2563267 5.1177063 4.6394486 -8.071118 7.3378763 7.558364 10.061699 0.7078283 -18.551647 -7.8686614 4.46424 -8.240436 -9.28871 2.9734 -2.1146424 2.4004793 -5.0265994 9.004823 8.400123 14.218525 -3.7329233 1.51759 0.63512284 2.4410276 2.2608433 19.47732 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350577 -2.4357896 3.9907255 0.69037354 13.142958 -12.096896 -7.104081 -4.1059217 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556313 5.5166593	Beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc33 is an amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides.
91666419	0.6809771 11.269976 -6.8299456 -3.4127846 -9.71333 -2.0987718 -7.5392103 4.7119503 -1.3119805 2.4225674 4.931301 -10.7097645 9.470286 25.19435 0.44708985 -7.793643 11.239081 3.4095733 -17.424803 3.8327763 -6.33093 -7.855727 -4.552468 -13.347375 -7.2989297 1.0771003 3.4564118 14.233763 -7.3287873 -8.27492 -6.0456595 -4.9302187 4.939672 10.73173 11.669997 9.372253 1.2803321 7.2590775 -2.678603 2.5518045 3.5353155 -6.450329 0.7515941 -12.807878 -6.9994264 -2.6526155 2.9162078 -0.42880243 3.0510714 1.5706125 11.075513 -4.6167517 8.065103 14.231777 1.1364443 -1.4718156 -1.6154994 -9.07434 -3.8301167 0.59797657 -1.592433 0.016835924 -5.884964 12.004691 -0.43996125 1.4208208 1.8113056 9.329893 5.91282 -7.1756024 8.692965 6.1571245 -13.655415 -10.479631 -3.4008818 -4.8032064 -12.655372 14.489288 16.223372 14.275025 2.8927176 -10.818248 7.6713867 10.962252 -0.80102444 1.3284532 1.9344536 -0.21388914 9.210139 -10.230619 -8.6320715 4.6774535 7.6624875 -1.6750776 -7.7355723 8.344968 3.1708097 2.0143583 -3.139133 0.39113232 5.415685 -15.400093 -15.815774 -6.326311 1.8744694 3.5465846 7.713186 -6.749758 2.9572728 3.954943 -3.7878284 -2.5545197 -16.548948 -9.789519 4.0350933 -4.4025345 3.9649436 -4.630349 6.3162827 13.806168 11.335123 -3.7685835 -10.958148 -6.7757735 11.124431 -19.014027 16.827997 0.19475888 1.2658787 10.57453 12.826264 -11.51833 -15.953318 0.38078955 21.420994 1.6868899 4.501487 -0.5026011 18.840935 16.411465 -4.7101746 -4.7002115 -2.4637787 12.670444 12.550016 -9.59462 -3.2225127 8.961019 -12.008072 1.0626738 1.2971094 -0.33978996 -36.57518 2.3156822 -0.5901614 -8.885873 10.759899 9.808722 9.110607 -14.628859 -7.941179 12.104087 -7.822319 -8.747017 8.753725 -5.240786 7.2035913 12.516391 -1.5401592 0.3118149 -5.25888 5.9420977 6.024558 -4.117741 0.5973332 -4.661932 9.32659 5.2016087 4.872471 6.306646 7.0944915 -3.1143377 -7.0340495 -8.816125 9.281752 -14.335455 -16.940044 9.5667925 7.0984583 0.95648074 17.460112 14.509243 -0.31846032 -4.8246274 -6.126175 4.536148 6.5767756 -5.0420046 3.125814 -0.8460503 -2.638906 -8.560825 6.823637 7.305754 -4.843901 0.956286 2.0655196 -11.983005 9.414262 0.9295799 2.6518953 14.72099 11.182839 -2.4024224 12.869045 -3.169001 3.7181542 0.03144586 1.942287 0.22679853 1.7689404 -10.110146 -9.591126 3.9253407 -21.397245 -4.2173357 9.266473 -11.970818 -0.33393505 -10.116261 1.713574 7.9398985 6.722454 -11.548232 4.6007648 -3.5455024 8.803219 -3.6326256 4.3079934 -1.9577608 6.205397 -9.140318 -6.354077 -6.227994 -0.21449143 -3.9437509 5.3291006 4.249409 -0.65013945 3.2760398 12.341368 6.599745 -1.5832628 3.835166 -1.0535008 0.4780339 15.160158 -10.308312 -3.7143996 -13.230068 2.2697465 -10.591599 -12.78428 0.28482923 -16.076849 9.309456 4.6569095 -0.84476846 4.475849 3.360119 -3.6846118 -0.3962607 9.085881 13.13033 -0.02616033 -5.1102376 7.950872 12.913266 -0.35623583 -11.59807 -20.647305 -3.9778502 -12.365902 3.884644 8.249564 -5.3055124 -2.6146696 0.35425073 13.387683 -1.99134 3.746788 3.6787443 13.337279 -2.9296691 1.7655786 -4.5746408 5.5551267 2.3644466 0.72556555 5.480851	(3E)-phycoerythrobilin(2-) is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (3E)-phycoerythrobilin; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a (3E)-phycoerythrobilin.
5281697	-2.600885 2.6325567 -2.2263274 -2.6307225 1.061663 -7.9625516 -5.4829693 3.8447404 -0.58504206 1.4195218 7.7545037 -8.612429 0.6401611 11.309307 7.466689 -0.70492613 5.677777 0.59893775 -12.053846 4.4551587 -4.121135 -6.12407 1.1951923 -5.602412 3.5973012 -1.0775237 -1.2175894 7.68919 -3.687338 -2.4441006 -1.3019215 -1.448398 4.764342 3.5403986 0.4124956 4.2777343 0.9807667 1.5191882 1.9359654 -1.2902484 -1.1819326 0.9589484 -1.1023904 -7.1373067 1.9534392 -1.4628173 9.079142 -4.0293546 1.8034548 7.8675904 6.3393497 0.75718546 2.6528141 4.235093 -2.3662639 2.272995 -7.3536863 -5.046242 -3.6751902 -1.0671227 -3.3399909 -3.3488069 -1.7218132 0.11149058 -0.51842004 -0.24580371 1.0124272 2.887167 -2.1057837 5.5214515 4.16099 -2.1588566 -0.16860607 1.4990596 -3.1020253 -4.7440524 -7.13477 10.400265 7.937729 7.0745373 1.0910726 -5.2550635 0.3004511 -0.21881306 0.3153441 -0.9971815 -0.014622033 -2.4328861 9.387193 -4.105953 -0.92051846 -7.963742 -1.1329533 -0.43986094 2.2343228 0.8333229 0.99103576 0.5871284 -5.9932284 0.2999821 -0.9241375 -7.4450183 -8.114008 -2.3120866 6.352647 1.3847132 -0.814153 -3.4302711 2.4225092 -2.6086102 -5.5606813 -1.690382 -1.836086 -0.42722985 7.857375 -4.231413 1.1467171 -2.713737 2.8065434 7.966373 3.8011284 0.5545152 -5.6793656 -3.8277228 8.169183 -5.2090325 4.037813 5.976292 -4.962621 1.568037 2.727111 2.077938 -7.326219 0.14606766 9.95904 5.662171 -2.492521 -4.7617416 3.2578187 7.574588 -2.6580687 -3.2891617 -1.2636743 6.5608807 10.80871 -5.3103046 -0.98030114 0.6650973 -6.997711 -0.40138286 9.857171 -3.7257295 -14.770005 2.7577462 -5.137475 2.47009 5.6126647 1.4162928 -1.2701477 -7.976707 -1.9770478 0.8569449 -1.4755216 -3.633118 10.17895 -3.8897786 12.103015 4.568235 -2.2616835 -5.6397495 -0.5705215 2.447794 6.642354 -2.7505186 1.5156394 -0.694847 4.8451886 -0.1851007 -4.425823 3.8376443 5.067643 -3.1202002 -9.587693 -3.136692 3.7531085 -2.2421134 -6.190102 3.341544 -0.61564034 1.8913449 6.2550883 -1.1073774 0.13099582 0.5168512 -8.172816 -0.77380645 3.9599621 -1.8158205 -2.4120967 -2.4055076 1.389236 -9.946382 1.8971974 3.3507593 -0.91048205 -0.92608094 -0.5317067 -2.1708648 5.573124 2.1927245 -2.2487402 6.7612443 0.2880018 0.29227173 3.659788 1.6475594 -1.4130113 5.1581445 -1.6381885 -4.7297626 1.2839209 -8.907605 -5.522769 -2.8303308 -5.831026 -0.8173554 7.891035 -3.5801108 1.896185 -5.5177917 4.285591 9.053601 2.6634657 -1.4973145 -5.171508 -0.45090878 -2.3959274 1.2014505 -0.07082178 -3.4217696 0.56396776 -6.932941 -6.0337496 -0.2253776 2.471957 -2.3926313 3.8828208 -0.59362966 -2.7709966 2.4323184 1.2269439 6.3715396 3.5244486 0.81737256 -3.9545102 -1.0768008 3.282964 -5.975103 1.0394294 -6.8690724 0.25719377 -5.3479404 -5.302622 4.9411063 -7.9682894 -0.27404308 -0.879416 1.1252688 1.349872 5.8906503 5.123315 -2.4143522 -0.8096847 11.357197 9.439426 -1.9294367 5.131698 5.6713543 2.1164968 -1.0938352 -8.76956 -7.211265 -4.878498 6.6494675 5.8034186 -5.122276 3.2173984 -0.32761386 7.7718477 2.2789176 0.54910034 0.64646065 6.8050575 -1.6830257 2.3439794 -4.1103473 3.0183816 -2.7027466 2.4984598 3.1252897	Scutellarein is flavone substituted with hydroxy groups at C-4', -5, -6 and -7. It has a role as a metabolite. It derives from an apigenin. It is a conjugate acid of a scutellarein(1-).
11237860	7.90432 12.490182 -6.2171006 -3.0403702 -2.2537408 -3.7196386 -15.623803 2.9707658 -6.718525 7.679085 7.3824534 -9.699561 -4.77047 14.655658 -1.5431521 1.6025989 12.231661 4.2782407 -8.894859 8.6784315 -7.7861633 1.2387087 -12.243337 -7.550234 -4.482751 1.1039025 0.32008886 16.151834 -3.8293748 -4.5819497 2.7587564 1.3990924 0.79741955 8.594227 8.43407 -2.6205058 1.762205 3.7778502 -5.8980627 -3.0676203 -9.757184 0.57548803 10.0542755 3.262137 -2.8858867 -1.7606374 8.919111 -8.095245 -2.3248057 -0.6653901 7.1099777 -2.742102 3.734574 -2.4037104 -3.379262 3.3730476 -2.4815912 0.7868686 -7.816381 -2.04711 5.323341 -4.077282 -3.4724877 11.785682 -2.0053701 -0.598967 -0.9320986 2.2598777 1.6432841 -0.1896249 -3.7328758 3.8472655 -2.44798 -2.198948 2.8545918 -5.5222425 -2.0284915 15.646183 10.6288595 9.503488 -5.3478484 -7.305728 1.6272748 9.328738 1.6033379 -7.7297378 6.977754 -2.3917127 19.226067 -11.509582 0.07034342 -6.0993824 -3.574801 1.9591038 -9.446529 8.943843 -7.14885 -1.8659843 -5.103381 1.2573161 -0.21174222 -10.038098 -12.843028 -1.0355535 9.428677 3.400826 -4.282232 -6.2063327 -6.128675 10.506311 -3.7330463 -2.8890681 -0.5892259 -1.6033221 15.641473 -9.74177 -0.19138344 3.201312 7.6281805 8.831222 -0.14810115 -1.6918092 -8.924426 1.3571225 9.902749 -12.403318 14.795306 8.403339 0.6289565 8.320041 6.7648196 0.5447956 -16.542025 8.621872 14.833491 0.9953438 7.837713 1.0814173 1.7617341 7.7289143 -3.0716896 -1.5179492 4.297918 7.249022 7.895933 0.63610005 -6.4787416 13.722847 -7.3757515 2.0439386 5.97669 -2.3719518 -8.47985 -0.760312 -2.263144 -3.8740911 7.096176 2.5699635 6.7733808 -7.077348 -8.510239 -1.5642494 -18.054558 -5.0003304 -4.7550783 -11.448454 17.666216 7.295221 -2.5818858 -5.410795 -6.245877 -2.437868 9.753744 -3.3413224 0.82133114 -2.1744945 -0.4820922 7.0294104 -8.189683 5.4280806 6.401286 3.0715106 -6.3609095 -1.3868694 7.5103717 -3.5401964 1.0416512 2.4600508 -1.411207 2.6041026 13.583503 0.72705436 5.485793 -3.5424693 -6.1156287 2.749939 0.20235786 -1.2264912 0.3667276 4.602132 9.708095 -7.5788503 2.4190068 4.343914 7.7321362 8.363355 3.7884905 -4.2895117 1.3406887 8.7551155 5.814176 1.7463881 2.6520875 4.2279553 7.1988816 3.9443038 2.3366365 -6.8034906 -8.261874 -0.8906086 9.790397 -14.579982 -5.3317986 -8.480953 -7.31223 -7.4834604 0.21502367 -8.35632 -2.7455583 -0.19627589 -1.5865546 -0.62466437 6.48174 0.9698621 1.2542784 4.881436 -0.9048003 4.3275747 1.8239598 -3.5309079 -2.6852558 -14.558374 -10.412516 0.63115144 -6.0063424 -2.2378476 3.6622348 5.116297 -6.855682 -1.0699971 12.002658 7.92312 7.444999 1.6937559 -6.2593756 5.9702034 8.180158 -9.467789 -1.8610468 -8.470341 -4.980104 -2.2647188 -8.8189945 3.1441298 -10.326229 -4.185348 -5.137651 -2.666908 6.5937185 8.871928 -1.4132832 -3.1370678 -2.6155257 6.4146857 16.433 -7.820504 -3.7001042 -3.8602993 -10.094998 -7.8094945 -13.313969 -8.8961115 -7.005134 4.446752 2.641696 -9.426354 -2.218353 -3.4060016 6.480426 0.326183 -0.2917124 -5.2271686 16.19303 -3.7178795 1.9590988 -13.318327 2.412068 -0.95059615 -1.4409586 7.0515723	Lurasidone hydrochloride is a hydrochloride obtained by reaction of lurasidone with one equivalent of hydrochloric acid. An atypical antipsychotic agent used for the treatment of schizophrenia. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an adrenergic antagonist and a second generation antipsychotic. It contains a lurasidone(1+).
245005	3.4408178 10.470197 0.88759226 -5.713159 -6.927453 -16.299978 -9.141425 -5.3937535 7.690701 7.7227473 10.066012 -6.301015 -2.3842475 16.379463 5.4413223 0.8104014 17.036509 -4.109823 -21.77478 13.58398 -2.6997175 -12.442873 -9.372161 -2.5283802 -12.797178 -2.621134 -0.28927976 18.991243 0.20743671 -9.921161 3.8452609 -3.7623076 -2.2442508 12.435135 15.022262 -2.1709592 -2.412751 13.846618 -3.5626872 -3.0044293 -9.796381 13.089506 8.096984 -9.198491 -1.1307184 -10.948662 1.6501609 -2.0793009 -1.8425597 10.949359 13.943401 -11.350196 7.589235 0.4498471 8.0741005 5.7931385 -7.77974 5.570919 -10.390098 -2.755049 8.8224325 -9.502798 -4.5559945 23.624176 -4.664618 -4.0173893 3.6385527 3.2241883 4.83766 -2.5374715 -10.408282 4.7507954 -12.34312 5.3310127 3.9070432 -3.281556 -14.88718 16.019129 4.151756 14.856505 -6.2522 -3.8392549 -2.7942054 10.20633 -1.7856206 -10.623308 6.6182804 -3.9464755 20.983326 -4.4766636 0.33143905 0.63087887 -1.4690347 4.4230704 -4.56304 5.7566786 5.7306705 3.5896826 -2.7078152 -6.6678386 4.645397 -9.147427 -13.612849 -0.5818206 9.115738 7.982906 0.3772755 -19.848198 -6.8159757 14.461411 -6.336482 1.3114121 0.69744396 -2.5411432 20.344276 -8.484906 2.4091706 6.1888895 8.970346 6.0348635 3.738058 2.6402938 -8.633389 -1.103982 14.083437 -24.394218 17.728172 7.8235664 -4.924827 13.924905 5.300284 3.9563773 -18.99743 16.816944 20.19837 7.840468 4.4762106 0.8142029 14.957058 15.79106 -8.3279915 1.3138162 -4.417143 -3.227536 13.647665 -13.988586 -9.383845 11.43328 -9.618052 2.3364959 3.700163 3.29769 -14.920584 4.8258505 3.056995 5.4433293 12.208667 8.185127 17.134659 -9.350556 -18.538088 -1.2466757 -9.334446 -3.8984022 -4.182299 -4.8236604 29.405651 12.029958 -22.766434 -1.6462756 10.086176 12.466786 7.962564 5.9764876 -3.6732092 -5.3061237 9.497383 15.854169 -8.063762 -1.3053478 -3.0613384 4.310126 -13.517426 -0.8167791 5.014587 -3.5929613 -8.370707 4.564728 1.8306372 2.797025 10.077158 3.3353133 3.5573401 -2.9015155 6.8900466 -0.10004474 12.104772 -1.7453749 3.465688 6.8433084 2.6840546 -1.0423486 4.255192 13.793252 9.4647665 3.756947 8.602988 4.0035243 7.9572473 13.628352 -1.558083 -3.384824 -6.640229 -10.370374 -0.67756104 6.375207 -3.189528 2.5110223 5.555038 0.5818034 4.333216 -10.719009 -4.9744406 5.018648 -7.5923734 -9.237038 -3.4977152 3.3587666 6.044669 4.6970067 8.745305 8.0555 0.87789345 -1.6074238 -1.7075586 6.873751 3.2704024 0.29045293 -11.327026 -6.7633395 -4.87016 1.8462178 -5.2206507 3.2200959 -2.717864 -6.2497463 0.4612537 1.4848163 -4.4483156 -6.7720037 1.6167762 2.2219074 -3.0311933 -0.45961255 1.2689569 9.099927 -1.7363061 -8.805558 1.6943275 4.417606 -9.185349 -0.57791525 -5.090931 -1.2183529 -2.2730837 -6.698747 -3.5829854 0.9047003 4.3541794 -2.6911626 2.9383228 -7.498796 -0.44376066 10.669233 16.48032 -0.61495155 -1.3318356 -1.5514063 -0.55367446 -0.45891547 -11.492701 -8.371494 -8.743031 7.943313 3.1020112 -8.322282 -1.9654331 -4.5438337 7.237335 0.68142813 5.51481 -4.5090203 24.955301 -1.9466327 -0.376844 -19.112743 -0.6076988 -4.0445395 6.284963 13.743203	Aconitine is a diterpenoid that is 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diol having acetate and benzoate groups at the 8- and 14-positions respectively. It derives from an aconitane.
44559107	0.9555136 3.7855587 -1.6780065 -3.6406949 -2.7451699 -3.8705246 -6.4163103 3.325748 -3.5715723 5.013828 10.544272 -8.105314 3.479612 10.025449 5.5158567 -4.110597 6.959757 0.41608572 -12.244209 0.6195452 -2.2478452 -5.2455697 -0.67047185 -6.7949533 -2.1465356 -1.5083916 1.9371312 11.549146 -4.3694115 -3.574292 -0.80739444 -1.968562 2.7135863 2.5208273 6.224119 6.0298223 2.215945 3.696815 1.4860915 -0.0029356107 1.8443723 -2.7701335 -1.3508742 -7.1332307 -0.3941866 1.5693768 5.6448374 -3.2272892 1.5867518 4.4710493 5.8476243 -0.97675097 4.755435 6.1501346 0.5648811 -0.079152115 -5.562863 -3.7850165 -2.1910803 -3.2289014 -0.46720204 -3.407459 -0.9867905 5.7545204 -1.1153048 2.2401967 1.9789212 0.3905932 2.8893032 -0.95750576 4.630007 -1.4023404 -4.9561744 0.4766903 -2.3455322 -0.78878295 -6.8090963 9.3230715 7.5931797 4.334713 -1.9611905 -2.681487 -0.11808105 3.1814442 0.6441573 -0.4733181 -1.8767776 -2.9056294 7.9133596 -3.6230187 -0.9968916 -1.5238715 3.7615528 -1.3811104 0.44715363 0.2608779 2.4003117 0.25826654 -1.6334959 0.1128155 1.9376764 -5.2266073 -7.235973 -2.3430085 -0.6912233 3.218197 1.0175534 -2.1559112 4.5567527 -0.829692 -4.4582405 0.4026189 -6.4865017 -2.9857833 2.1208038 -3.1424649 -1.8475897 2.5509815 4.328272 9.859555 7.165141 0.42874426 1.733614 -0.8724031 5.9308314 -10.5170965 6.3548174 6.2936397 -4.0399814 3.970176 4.9151144 -0.83656126 -8.3107605 2.3675437 8.571013 1.8493174 -1.1262506 -2.8477972 8.173565 8.771878 -4.0897245 -1.6565217 -1.6861715 6.15804 7.049297 -11.354446 -2.0035756 2.2556875 -8.341883 -0.7807653 2.3894942 -1.9573346 -13.883808 3.5102646 -0.07878338 0.16710447 3.5010743 4.7369504 6.008081 -5.8891616 -6.899235 3.871577 -0.65586966 -5.920653 8.449759 -1.1567608 4.295804 6.914681 -3.2378762 -1.2267843 0.8559036 7.686109 3.0032473 -0.287444 -1.7739092 0.44631684 7.0599537 3.0655565 -3.3604348 -1.0441293 3.0233612 -1.57195 -7.348707 -3.3016443 4.679508 -1.2180965 -6.1905017 1.2888353 0.63714606 1.057646 3.5875182 4.5136724 1.5236923 0.1683275 -1.0450599 1.1330465 4.564803 -1.5475906 0.62720513 1.1330584 1.725112 -3.7712522 1.984719 2.5186245 -0.9094485 -0.21296869 0.56976163 -4.3029923 4.902426 0.3297992 -4.2913375 5.3537054 2.7771795 -4.453056 3.6594818 -1.1923906 2.5310497 0.34102196 0.9580982 -2.950611 -0.37946734 0.87568223 -6.3902745 0.641284 -6.933621 2.7834935 2.8365326 -2.9056604 0.8564997 -1.9724853 3.1113548 5.3743677 1.9518867 -3.7872927 -0.4580647 -1.1530889 0.13294907 -2.154514 -2.5534785 -3.9621937 -0.15787566 -3.600902 -1.2785158 -1.8048823 1.2618673 2.3806806 1.3117666 1.4623213 -3.7701707 5.1392684 1.7853873 3.6114922 3.3689127 0.564828 -1.0448794 -4.3125863 5.090972 -4.0311203 -0.35717127 -6.6341915 1.1401048 -7.14931 -5.6903906 0.95444727 -5.5085707 3.99887 2.262211 1.5419425 3.3476655 3.2463613 0.7393587 -3.9789517 1.0341232 7.889365 4.104353 1.0708449 3.0507941 6.4115 3.832665 -1.6775818 -11.314002 1.1958995 -6.4367523 4.662352 5.844123 -1.9159216 2.0625398 -0.6960331 7.413003 4.654987 3.1086383 2.4497802 6.0570974 -0.46887916 1.9017527 -3.003154 1.0880113 1.4166021 1.1580937 2.2074826	2-(2',3-epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a prenyl group at position 6 and a pent-1-en-1-yl group at position 2. Isolated from Chaetomium globosum, it exhibits radical scavenging activity. It has a role as a radical scavenger and a Chaetomium metabolite. It is a member of 1-benzofurans, an aldehyde and a member of phenols.
128419	0.68197656 10.044599 0.5561429 0.6154458 0.8326919 -14.517843 3.4143941 2.7418268 7.1132665 3.3831692 1.8647829 -4.35654 -5.771023 7.5207973 2.000327 0.2891896 4.4099145 -3.2427802 -16.182379 9.820287 -6.359079 -10.273268 -8.642513 -2.1489785 -8.191681 1.9921336 1.1241907 4.3286147 0.7303239 -2.3054364 -0.20634331 1.5055019 2.7011497 5.6449513 11.903752 0.9016981 0.32930124 5.943647 0.082569644 -1.2689409 -7.8928623 2.81287 -3.7492304 -2.376269 -6.1291847 1.4377933 1.5852875 1.9047486 -1.5643564 8.712757 7.4636583 -1.3728743 6.0023713 1.3614091 10.6834345 -0.68052435 -2.4143572 4.252073 -5.2512407 -4.1557093 4.1960964 -5.8767776 4.069471 7.928025 -3.7011318 1.6336261 0.9279682 2.5021782 0.8619499 -2.8793526 0.4244631 4.3182287 -9.029287 4.146039 1.8467073 -1.2691686 -10.542804 7.0325866 0.017733365 1.8510238 -2.9044552 -5.7027454 -2.7517364 0.67316484 -0.3861115 -0.784719 8.329753 1.5321668 6.058605 -2.540294 -1.3652546 -2.1675155 1.0270078 0.45795113 -2.07465 -1.0071468 9.292083 -0.29434568 2.8785872 -2.1096864 7.6251554 2.5950427 -9.60795 -2.0687895 3.9353046 -0.9177904 0.35387048 1.7761112 3.5923955 3.9620962 -7.0733776 0.6404212 1.5294861 0.17178145 8.255777 -4.939915 -1.75431 1.6036954 6.1190014 4.1688795 6.352008 1.5809921 -12.937986 -0.48504892 2.2696955 -8.795974 9.826878 6.541162 -7.1863823 6.7779293 1.6495763 4.148888 -7.6210966 8.592542 15.187819 1.3241006 7.710146 -2.9250188 10.308719 8.303266 -2.2321398 0.9281678 1.0532424 2.7438498 13.688336 -5.7097344 -4.652744 10.958918 -8.843826 2.83364 9.220553 2.1430094 -9.936883 0.5939441 -0.90900993 5.0643773 13.570094 7.4714456 11.886065 -4.485045 -8.552197 2.323497 -8.815372 0.3801242 2.4203978 -3.685491 18.002123 2.5991936 -7.589891 -1.8674657 6.766287 8.777337 6.3762317 -1.8975161 -1.0858144 0.07983379 8.875606 5.526265 1.5416327 1.8615999 -5.973201 0.15106104 -5.87766 -0.6297088 3.3491423 -1.9097694 4.6531124 -5.2159605 0.7945125 -2.523948 4.8206944 5.600605 4.4838386 0.1762037 -0.5004392 5.810004 3.2384474 0.30002713 -3.6294293 -0.5856454 -2.0432162 -2.2876074 6.7447147 6.7975464 4.8977566 2.8080697 -1.0704528 1.841227 3.7899075 8.62974 2.9554102 0.2602322 -4.7108526 -0.12754902 -2.1225047 3.3728788 -2.4230897 3.4127076 6.581173 -3.2345827 -4.493217 -4.0306153 0.15129578 6.450841 -1.258918 -8.361839 -5.1669273 1.8047748 1.9266282 -0.40586993 1.1167647 3.2179224 -0.5564475 3.2482865 -3.4394474 -0.949986 7.47042 -2.4396095 -5.793776 -3.3795116 -2.0975902 0.118785515 -1.2240988 -0.65074825 7.5128937 -0.34540895 -3.0746577 -4.1502995 1.209713 -3.0326784 2.1548877 0.9139402 -2.971903 3.957138 3.7506857 5.819541 -1.6300739 -10.041171 -2.9512696 4.3806195 -5.0054517 -2.5694144 1.1750642 0.09052557 3.1857367 -2.322896 5.423206 -0.23850003 2.9232697 -2.5529776 0.06418488 3.3297465 2.1783116 -5.281912 9.607144 9.077536 -2.4632056 -8.839833 2.438404 2.860882 4.6433473 -4.7731304 -2.5900548 -0.8490244 4.585743 -7.61648 -0.37192333 -4.1299663 3.8071804 -0.25127167 0.8367344 -6.83643 8.45407 -1.8917931 0.5654959 -7.3668737 -3.4175282 0.11645876 6.44755 3.1922536	Myo-inositol 1,3-bisphosphate is a myo-inositol bisphosphate. It has a role as a human metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3-biphosphate(4-).
86289084	-5.9274597 11.876198 4.063871 -2.2198808 1.3598228 -31.33031 -3.5998752 1.2946934 14.807248 4.3185 5.65633 -14.450328 -12.040712 21.848434 13.189452 -2.2299166 11.124317 -8.903508 -41.259068 18.116615 -10.699002 -22.851696 -10.865154 -11.305376 -10.317568 3.7260346 -0.8167285 13.340976 0.119820476 -9.316882 2.1962886 -0.85681313 8.547628 13.38259 21.564049 4.359419 -5.182913 13.4475155 3.7099102 -2.5624704 -15.120402 5.036694 -4.016351 -5.9129343 0.40470302 -2.4073892 7.542982 2.3310416 2.4719076 30.819214 13.80249 -3.1993468 13.322997 3.2828124 16.510065 3.3877583 -10.726447 6.488921 -6.341737 -1.5365222 0.02675049 -10.77659 -2.6834798 6.6175127 -6.5939126 -1.2359414 5.077339 6.9107676 -3.7748919 -5.712243 5.03327 3.845442 -10.618307 7.076357 -1.4698141 -10.800568 -25.397104 24.942398 6.280753 10.408994 -8.916758 -13.378938 -4.0051675 2.9636576 6.807206 -2.7017787 9.960683 -0.12676544 17.751566 -10.003474 -3.6141872 -9.230757 -1.4682442 1.3863035 1.9081435 -4.9017763 11.290239 4.620523 -3.3348475 -3.4129915 9.5475445 -8.749071 -21.730965 -2.276598 17.32704 7.3466053 -0.53285587 -2.00111 5.0149937 3.2990654 -12.751614 5.354275 3.1469555 -3.5578265 25.281359 -14.902995 -4.538818 3.5711102 15.760128 14.822241 16.438286 3.3306837 -19.096817 -7.5230646 13.787872 -29.902786 22.262463 14.493622 -20.71991 10.373482 0.7120639 5.220038 -20.596806 16.117865 36.4964 12.594443 5.1308837 -8.735002 19.281315 23.656904 -13.199739 -1.9612404 2.5571184 8.374043 35.621395 -13.46854 -11.457651 17.796707 -20.257456 3.4282138 21.231377 0.31862694 -24.771832 6.5955954 -5.505582 10.989018 26.201 10.5162 20.613312 -14.093571 -21.253366 3.0210319 -11.089938 -3.6909938 16.911837 -4.9584813 42.516926 12.424984 -11.174256 -3.9947512 9.790156 14.600779 15.061266 -6.3550377 -0.31034073 0.9751264 17.71894 13.406675 -7.0993233 3.248881 -9.575735 -0.16296937 -20.906 -3.8157945 4.892834 -6.8552723 -1.5149603 -5.6909323 1.9548963 -1.1820265 12.74703 4.3651614 3.9838612 8.647735 -5.7614245 7.3003535 4.851163 -0.7055124 0.2420794 -0.76100826 3.2596781 -9.140777 8.960756 17.267498 4.858975 -0.84507596 -7.0013795 -1.7414868 3.5390563 10.426419 1.0185965 3.8149636 -9.235128 -3.926972 -1.8884376 10.516366 -2.6053078 6.4015017 4.3485813 -11.907619 -0.40592894 -11.592365 -5.547811 7.5783024 -9.413994 -13.169803 -3.0937228 -1.6913884 8.9840975 -2.7340086 4.0135713 11.738568 7.872515 -0.28574038 -8.685521 -0.69038546 11.737477 1.259416 -14.903722 -9.303032 -4.4967804 -11.035988 -8.0155525 -0.9049696 12.872015 0.94040793 5.857986 -9.362736 -5.3500605 -1.3786054 5.2757964 10.739244 -2.711297 8.012957 4.9269032 10.794958 2.4619424 -22.531357 -6.842083 -2.1287417 -10.003296 -10.019035 -2.4041312 5.2284465 -5.9758415 -4.863894 7.439185 4.4631777 10.140078 4.3277464 4.431437 -2.2464848 -0.19049746 11.39518 27.379538 15.538767 3.4558196 -2.912853 10.674762 5.880842 -7.021693 -12.626694 -2.8332613 6.6177716 16.852991 -14.052926 -3.9591458 -7.0580125 21.763489 6.665784 2.7933033 -5.2054176 27.362055 -4.637548 8.373088 -19.086557 -0.36793318 -7.726125 10.211614 8.537789	Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine is conjugate base of cyanidin 3-O-rutinoside 5-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a cyanidin 3-O-rutinoside 5-O-beta-D-glucoside.
124079393	4.354956 9.67361 -2.1694398 -1.7695093 -2.979637 -8.647122 -10.831815 0.04218428 0.24937445 5.596158 5.1209593 -5.8770337 -1.7936858 11.653989 1.1393155 2.8462927 8.926037 2.1224883 -6.6567087 6.7320676 -3.2831159 -0.7144671 -8.151385 -6.1405654 -4.793194 0.20372091 1.4939982 12.850423 -2.6769466 -3.9116347 0.48273706 -2.4315732 0.44200373 4.888416 6.293809 -0.6837076 0.97630197 3.6873229 -4.6025853 -2.4732554 -5.6379857 1.9434017 8.5924635 0.39978 -1.3686994 -4.105866 4.379226 -2.586138 -1.1898278 0.089932054 6.171961 -5.4074607 3.6084926 -1.205442 -2.4063811 0.3489007 -3.0441184 1.7220489 -3.9396045 -1.5123569 2.8216255 -1.8013813 -5.5616856 8.729264 -0.9865345 -2.7955093 -1.7899245 2.5205185 -0.675276 -1.6053833 -2.1857846 3.003959 -0.68002385 0.2751525 3.4639673 -4.9877696 -5.3424044 11.369902 7.7771006 6.8631783 0.96240366 -4.0449343 0.7902557 6.9148283 -0.75802773 -5.752716 4.4705133 -2.8682976 12.715824 -6.8179817 1.2110925 -2.7181444 -0.896129 0.6969458 -4.994204 4.318262 -2.886997 0.05092454 -6.317858 -1.2737046 -0.15854925 -5.5764227 -8.847865 0.5883011 6.0922894 4.1793957 -1.4753927 -6.182317 -3.6351974 7.2780704 -1.7749068 -1.5789027 1.2622342 -3.451061 11.225957 -6.740831 -1.7980789 2.7050538 5.276561 5.729994 1.3492814 0.5432549 -5.8778 0.007790953 8.974401 -10.862994 9.342307 6.2090354 -1.3343916 6.494072 2.4686022 -0.6932534 -11.117753 4.776039 11.507356 3.6567338 4.5066166 0.7130715 4.3477664 7.870812 -4.314147 1.5367258 4.3290296 2.2960973 7.8527265 -2.2035894 -6.583535 8.750592 -4.1695876 2.9744055 5.1320057 -2.172797 -9.091089 -0.53716344 1.0780046 -0.59537375 5.1032534 4.243905 6.471466 -4.420486 -8.393788 0.10184316 -9.832364 -2.5366924 -5.3751464 -3.8357387 15.026411 4.3859177 -6.8825183 -3.2249665 -1.1122212 0.71422136 7.071757 -0.1728302 0.38528633 -1.3260964 2.4323113 7.246823 -4.5667076 6.897824 1.3672872 2.6422448 -7.91065 -3.308635 3.870503 -3.476969 -2.2624195 1.9986821 -1.5116616 1.9968245 9.1607895 1.3028854 2.8896918 -2.913098 -2.2480507 4.6324143 5.022158 -1.6588618 2.340448 5.059413 7.1123424 -4.7677584 2.8076627 3.5910983 7.5696836 3.9094195 3.274884 -5.7195635 3.252554 5.014116 3.1792781 2.05296 -0.8711593 -0.6550727 1.657304 2.0303645 1.1629165 -2.705996 -2.04858 -2.4338818 6.5970197 -10.129062 -2.6057994 -2.4371793 -5.8601494 -6.0453696 0.3194589 -3.4958498 1.4545076 -0.43923658 5.610147 3.197797 6.183465 0.9294743 -0.3112842 1.3785005 -0.07906945 1.9631085 -2.7390988 -4.083009 -3.4308462 -9.211639 -7.4667797 1.6938822 -3.036231 -1.5741599 1.7113187 3.835636 -2.6382995 -1.1424869 6.639257 7.6655765 1.3893595 -1.5193238 -0.7553481 2.3029459 4.065218 -6.4437184 -2.5151923 -3.1724064 -3.0944104 -2.579511 -5.699713 0.3298229 -7.8864584 -3.7066898 -0.039076086 -0.6897558 3.4333067 2.223478 0.48640153 -2.5564048 -2.2018945 8.860257 10.834212 -0.8038533 0.25460234 -0.19802032 -5.6545095 -5.2555714 -10.32136 -4.4116015 -5.9721274 2.7123642 2.2682755 -6.5096774 -4.2097645 -1.0369536 6.477813 1.7907864 -0.60505754 -1.1131688 14.156041 -1.1163119 2.966924 -8.458093 3.0685506 -2.4488063 2.641397 6.00674	Protostrychnine is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from Strychnos icaja and Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, a tertiary amino compound and a secondary alcohol.
1023	1.5362961 5.7577357 -0.5195639 0.820299 1.0254624 -5.5155473 2.5580442 3.7308834 2.1959653 2.153064 2.908753 -1.90519 -1.4105257 2.8011675 0.24460918 -0.6112084 1.5076528 0.26969504 -5.9983864 4.611905 -3.506317 -4.024873 -5.183856 -0.2885302 -3.8924916 0.6298634 -0.6078608 2.1409576 -0.9583243 -0.6151523 -1.0352418 1.5447005 1.5429946 1.7763207 4.035496 1.5830473 1.6000506 2.6110506 -0.78455603 -1.6112776 -2.83081 2.199442 -2.0275 -2.4127817 -4.445302 1.1562642 2.3180861 -0.8603778 -0.52014774 -0.4236052 4.2284765 -0.83471376 1.9344388 1.9861428 4.1728497 -1.0246564 -0.98301893 -0.22479197 -3.2476192 -3.3318884 1.4233296 -2.3307486 3.4460382 5.157901 -0.47956455 1.2710148 -0.3662538 -0.2249124 2.4949431 0.7554009 0.32616377 2.6952066 -5.497684 2.3924427 1.4022691 0.41963595 -4.0449533 2.2907546 0.039597243 0.4523895 0.37724388 -1.9324818 -1.0325277 -0.52214634 -1.8657277 -0.35764512 4.374148 0.545118 3.2320359 -1.3707705 -1.1951427 -0.79954857 1.6418971 -0.7337914 -1.9759535 0.46190572 5.0345025 -1.3531953 3.1024275 -0.27033836 4.109831 2.7002914 -3.9121184 -1.513015 -1.1883321 -1.6287193 0.35568595 0.36318833 2.880507 3.5472543 -3.7004142 -1.7292196 -0.44087473 0.37558436 3.1309643 -0.58232087 -0.5580416 -1.155569 1.6122148 1.1510782 2.9345956 1.0358814 -7.997901 1.2528605 0.73096776 -2.3303423 4.162507 3.4791675 -0.9753454 3.5399723 1.7258463 2.1323464 -3.8964972 3.222892 6.2162123 -0.5195466 5.5344276 -0.018895216 5.1797476 2.6851518 0.35298386 0.46200928 -0.81686544 2.4546018 4.99274 -4.404183 -1.2502661 5.605973 -4.1401253 2.108119 4.25914 0.76132476 -6.1035223 -0.31857306 -0.72503495 2.8634582 5.0173073 4.60361 4.403508 -1.9362671 -1.6242158 1.0434755 -5.711191 -0.20950311 0.692426 -2.5159972 6.243574 0.07725928 -3.1127243 -1.4123176 2.8719378 4.002955 3.3664572 -1.575784 -1.5628397 -1.1301681 5.848737 1.5383906 2.683229 0.9130697 -1.933866 -0.5764303 -1.9107937 -0.4207038 2.6827602 0.5780893 2.3475156 -1.7536367 0.16723178 -1.5453689 1.8934616 3.6810644 2.8504827 -1.6976115 -1.11329 2.7545276 2.9914896 -0.7854056 -3.5260062 -0.83977157 -3.7096536 -1.8400756 4.5962377 2.6513999 2.3444743 1.8400053 -0.69254935 1.1830887 2.8356833 4.422732 1.3946835 0.4145355 -1.1721424 -0.066337466 -0.190938 0.40357414 -1.1613102 2.7234309 4.823332 0.02918375 -3.577571 -1.4438417 -0.19950604 2.8753912 -0.6450011 -3.3525078 -1.7379768 1.2946051 -1.0419633 -0.93337667 0.010044146 2.285425 -1.1201657 1.4427649 -2.1674616 -1.5847652 2.5464995 -2.4062316 -1.6991441 -1.8028965 0.22316083 0.7031301 -0.15888 -0.8361649 3.6677184 -0.8862737 -2.3998249 -1.3910859 1.7167385 -1.24546 1.3049948 0.27349818 0.030666232 0.869829 0.47234148 1.5139145 -0.7701558 -3.8921804 -0.88645095 1.4022435 -1.3394489 -1.0906177 -0.20168161 -0.36877233 1.985307 -1.6528902 2.2555766 -1.7549031 -0.12157524 -2.2882643 -0.10019288 2.146653 2.4765294 -4.6308155 3.6615596 3.431035 -1.5847746 -5.308664 -0.48828432 0.66353416 2.7363768 -2.6087685 -3.0889077 -0.45893526 1.0266864 -4.178259 1.5466578 -1.1601254 0.77246577 -0.9737061 0.8895625 -3.6016054 1.0788866 -1.6789978 -0.20603034 -1.5583237 -2.5048404 2.2419205 3.035875 2.6857195	Diphosphoric acid is an acyclic phosphorus acid anhydride obtained by condensation of two molecules of phosphoric acid. It has a role as an Escherichia coli metabolite. It is a phosphorus oxoacid and an acyclic phosphorus acid anhydride. It is a conjugate acid of a diphosphate(1-).
25202084	1.6126667 4.791716 2.59266 -4.0547767 0.39372092 -7.868443 -2.571351 4.3192754 -1.881154 2.6131923 7.4270334 -5.26534 -0.14458527 2.4745774 0.062692255 -3.2501888 -2.6325336 0.86323285 -5.5913525 2.8518553 -8.340026 -4.5623636 -4.8023887 -5.5040503 -1.8479465 1.7709836 0.36609018 3.6275432 -2.7350266 -3.615431 -1.9863989 -3.8946428 1.3780826 1.6907463 2.1302986 2.7005882 1.4892664 3.0879276 0.44574165 3.2871025 -4.1807013 -1.4955158 0.16508198 -2.7751083 -2.873995 0.79979724 4.98475 -1.6226517 -3.279889 1.1324857 8.809081 -0.47967353 3.3635037 2.9667883 2.6899838 -2.1783516 0.17526889 -3.7019088 -5.056836 0.018183503 -0.10077538 -0.8353115 -0.2070868 1.4219807 -0.2618996 3.1073775 0.80314934 -1.556853 1.6202382 0.069703385 0.22305071 2.8058293 -3.044386 0.43396693 -2.9587302 -0.26249063 -4.8595233 1.403343 1.410482 3.9625835 -0.3336541 -4.9220877 -0.4028391 -1.7574898 -0.35572857 -1.8839662 3.7081165 3.1378953 2.5849373 1.3246891 -0.8494299 -1.7141352 -0.7345993 -0.7477805 -2.9755874 1.4969194 3.5789945 -0.71024907 -3.0728812 -0.16689491 1.6637882 0.8605984 -4.3226843 -2.8988078 -0.93516564 -1.28371 1.004855 -4.3371477 2.1574557 3.2701488 -3.787154 -4.689079 -2.6517608 0.36495858 6.25441 -0.25179172 2.9907982 -1.6908972 3.635415 1.6618893 4.621537 -1.5452636 -7.912176 -0.9064923 3.8598876 -5.54858 5.2836823 7.4232903 1.4038111 0.64198184 5.0984178 1.0583153 -5.2247524 1.9676781 3.9850068 2.5653396 2.25273 -3.4242594 4.770612 0.65428615 -0.097802766 -0.0450586 0.90661997 5.2952065 8.281109 -5.4385624 1.8685209 4.216812 -2.8283093 2.1386952 5.193999 0.11773074 -8.452198 -2.7945323 0.504171 1.399101 4.5192037 2.752198 2.1204922 -1.8118434 -2.8318772 2.2998142 -2.7755 -4.2454357 3.7034104 -6.0763364 6.76561 1.7860659 -5.794337 0.6082846 1.4339327 3.168636 3.1101947 -2.4779668 1.4211155 -3.5638764 6.5977235 0.7899107 -0.43624353 -4.315389 4.8745193 1.3379508 -4.4573946 -1.2902277 1.6751568 -0.8648371 -3.596524 1.1586019 1.0214556 1.6510885 5.443781 4.708795 0.16628288 -1.9967716 -6.754106 -0.27318588 1.2669319 0.90015095 -1.6248549 -1.1783162 -5.1121597 -4.757592 2.3121257 3.449091 1.5678937 1.4937067 1.087985 0.9121559 5.7348895 4.8374968 -2.3167233 1.4822184 -0.21637648 1.1419564 1.254706 0.64213204 -3.4885087 1.9859374 3.2050567 -0.4321008 0.2749567 -3.6646738 -4.4287004 0.19185308 -5.7213326 -1.959421 3.2160568 -2.1341262 -2.2919052 -0.08976352 -0.60761946 7.5381494 -0.77254504 -1.9748659 0.7272093 -1.3374379 2.255061 -1.9317654 1.3115728 1.303182 3.2134316 -1.4522988 -1.0863702 -2.194476 2.7338438 -2.938583 -0.1005954 2.2300591 -2.811921 2.1007404 1.8567832 3.1898124 2.1313853 0.81791955 -3.0226405 0.6983552 2.4045486 -6.0161147 1.9214745 -2.7744942 0.9785946 -1.6212983 -0.22259147 0.3307401 -1.0527587 -0.008369986 -0.3164596 0.34913397 3.6949158 0.65933716 0.3242375 1.3569646 3.2947032 3.4787555 9.200473 -1.9193671 3.6496887 -0.36815453 -1.6654878 -0.13181028 -1.5567461 -6.487135 -6.955256 2.4154491 4.662964 -2.3511968 2.6141052 -1.0516036 2.8698077 -0.51231265 6.3179054 2.6004796 3.8548422 -3.684659 1.0728112 -2.6450124 -1.6766691 1.643248 3.2229676 3.3427966	O(4)-phosphonato-L-tyrosine(2-) is an optically active form of O(4)-phosphonatotyrosine(2-) having L-configuration. It is a conjugate base of an O(4)-phospho-L-tyrosine. It is an enantiomer of an O(4)-phosphonato-D-tyrosine(2-).
72193808	9.1348915 26.09389 6.0604696 -11.689169 6.314746 -28.905617 -7.4786396 17.350046 -3.2024994 19.610731 25.720161 -19.974035 3.54579 8.277045 6.797718 -11.084499 11.764461 6.1295624 -42.900322 15.420164 -19.799614 -19.532719 -17.82349 -26.412235 -20.040848 13.305343 6.0806055 28.56415 -12.1489105 -19.370518 -0.082882814 -5.779784 0.626379 19.501324 30.504402 15.179148 2.6734755 29.800173 -0.30538702 9.672393 -10.667728 -9.195549 -6.818078 -9.347843 -27.81193 2.7510564 6.4773107 2.1315856 -5.1086974 14.560431 28.027195 5.385122 19.3578 17.175108 20.966671 -11.699229 1.2766666 -0.42398846 -6.741118 -16.91818 4.2122636 -22.065348 10.152971 28.892664 -1.2402322 0.13701272 6.561202 1.4456828 10.405587 -4.7649403 4.513447 5.075929 -24.803322 12.231028 -1.5970976 6.14677 -20.80859 17.455868 9.880019 8.6801405 -13.042456 -9.266289 1.7766078 19.878021 4.4020243 -3.3472867 11.14043 6.599144 26.892216 -19.188667 -2.0029058 2.7569168 16.443863 1.4117248 -8.029451 -2.3599124 14.269643 -2.6050599 8.763205 8.250926 14.547212 11.060538 -17.411934 -3.1516082 -9.885706 3.5677147 1.4739296 0.5902767 12.833939 29.938341 -22.214905 -1.2513821 -23.43332 -6.827562 12.720236 -0.8235769 -9.597873 9.580479 19.372026 23.291002 31.360598 -0.08590314 -22.775192 -0.37746078 19.736794 -40.348724 37.206158 28.015247 -8.165583 31.128798 23.749998 -7.828312 -22.117628 22.709953 35.133026 -4.111474 11.696557 0.9036699 38.892338 20.351603 -5.20949 -4.7358017 7.1292152 21.26656 36.003017 -38.379063 -11.429815 36.286373 -31.93727 3.4446485 16.063221 -1.2060037 -32.474255 6.3802238 -11.473674 8.695724 20.74408 29.358133 38.884956 -15.28659 -25.320154 6.6593094 -24.274612 -15.397894 18.17542 -9.510186 32.146313 22.65474 -19.428768 4.350349 7.7608914 19.074131 12.054585 -2.9826767 0.95948726 -3.9839065 37.002247 12.282614 -11.216561 -10.9422035 2.5636141 -0.1450358 -11.410618 -1.7908982 23.701897 5.1731443 -6.047958 -5.978031 7.207395 5.997167 17.424723 22.943474 3.8451328 -6.72351 -2.952365 12.856146 8.3330965 2.0285816 3.684224 0.518361 -10.693357 -9.164383 15.125277 15.519904 6.460809 -3.4903617 3.119733 -7.474371 13.746745 10.920422 -0.19862697 6.644703 8.389894 -7.280607 4.928809 8.388768 -6.4456353 1.2150518 19.530727 -6.183581 -7.9204993 2.6828682 -14.779642 12.4025955 -33.912067 -4.200119 -14.018587 0.31615368 -4.0469913 4.048335 4.5032444 13.976863 -9.631891 -10.914996 1.2797084 2.3951802 28.693056 -6.3502107 -11.868551 -9.942162 3.638175 -1.5715711 0.37000465 -7.166098 11.89007 2.6224487 0.12472114 -9.121452 -8.264402 11.526581 23.21083 8.99927 3.549883 2.5457268 1.2616897 2.631829 14.125517 -24.423449 -14.476603 -9.139922 0.9373951 -15.417764 -7.9032936 -6.9761677 9.785015 -2.2086213 14.481666 -2.6772046 17.295914 -9.675668 -6.178303 3.3357048 13.191378 0.780506 19.135403 19.461208 -5.9614205 -12.648022 8.1018505 -3.0916486 -5.8597474 -0.6152484 -11.610733 1.2805474 19.496706 -1.7554427 2.4157443 -11.303867 16.204676 2.17432 19.695269 -2.572304 19.558771 -6.236767 7.563328 -19.34283 2.6442401 9.03552 7.9448843 10.185227	(11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of an (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA(4-).
5288738	-3.3157966 16.148441 9.507411 0.2419288 2.0425515 -40.959633 3.9132094 -1.2209847 25.518963 7.5457745 -2.6953552 -11.248412 -20.264555 16.812626 10.677234 -5.4229856 10.688387 -16.031235 -49.704464 23.01054 -11.030119 -28.50818 -21.693396 -9.981507 -19.910236 5.659365 3.5255427 11.325003 3.6638498 -10.601561 3.9116776 -2.2551138 6.762126 17.342901 35.718513 -1.362453 -9.905243 19.78386 4.2731714 -0.58721054 -24.289957 6.2618365 -4.415987 2.9412305 -5.5322437 1.398289 -1.8071043 13.603333 -1.823168 41.932198 13.386149 -5.912119 19.2928 0.79324436 29.792175 1.2700346 -8.340419 18.019962 -7.5165076 -3.6683905 7.5984364 -15.421264 0.3100387 11.299689 -10.704896 -2.0748715 6.73396 8.987298 -3.1280434 -16.93671 1.5269353 9.651689 -16.156256 10.050648 2.150987 -12.71348 -31.615557 24.147053 -3.8411984 4.0875287 -15.127476 -14.5092745 -9.498769 4.612096 9.29995 -2.400096 19.493715 5.510503 14.235025 -8.030335 -1.242038 -2.4678538 -1.1251763 3.7956176 -1.689723 -11.331204 16.775234 7.189585 0.25025034 -7.18506 18.068237 -0.9823758 -27.216536 -0.3976051 19.677883 9.671569 0.51528186 5.0511246 4.2031684 6.9883003 -13.355049 13.190895 10.875277 -5.5501056 29.615023 -19.07859 -9.861184 8.559658 21.450882 15.443787 20.15182 6.3136816 -25.132858 -7.33153 10.551682 -39.504147 29.793482 15.138739 -25.448713 15.36922 -1.2002003 6.995477 -21.16984 29.880396 43.75621 10.262174 12.561043 -6.416859 27.443321 26.711632 -17.443863 1.2178737 9.139365 7.0188694 44.438316 -12.158982 -16.75448 30.98305 -25.196836 5.643802 20.389193 8.083311 -18.550632 6.388493 -1.5599077 14.281327 36.45002 19.602564 37.901466 -8.599595 -34.782978 2.9188757 -15.731613 -0.94898635 11.767998 -4.702483 57.718544 13.549301 -18.657278 -0.58870304 15.831032 21.796452 16.104723 -6.6274176 -5.9824514 3.501357 23.434822 22.138578 -4.9565635 -1.2572057 -22.649565 4.8853483 -20.03362 -0.71676743 2.686114 -8.375517 8.925113 -18.155727 5.7773237 -3.461798 12.688578 10.842267 3.8526688 14.186991 1.4686123 16.325935 2.5202293 2.0083878 3.603798 4.0815344 3.317522 -2.0568895 11.226356 25.795113 11.846323 -2.2909737 -7.0302954 0.89768344 -0.9941993 17.146591 4.89403 -4.5218525 -17.084425 -8.378115 -11.510684 16.095108 -3.8510292 1.5586196 10.138889 -14.732865 -5.482905 -5.216627 0.8274119 18.999416 -7.0875807 -20.993702 -19.8008 4.038425 11.391071 7.186549 1.8139161 4.9321203 7.6063232 5.065689 -6.1129875 1.6844003 24.26999 -0.96273524 -27.012955 -12.111928 -8.721992 -5.54678 -2.4035757 -2.5665252 18.083986 5.869566 2.269446 -14.790998 -4.1887 -4.2502527 5.974471 6.585357 -13.911394 11.326035 15.667743 18.457117 -0.97680634 -30.513117 -14.86503 7.96744 -16.124655 -12.119983 6.338677 -0.8351291 4.1207557 -9.256436 15.355996 8.785991 17.670835 -2.3576167 1.7800027 2.5768347 0.86062175 0.43109515 31.364033 30.491425 -1.4930422 -14.15818 14.2125635 12.321865 3.842667 -8.124535 2.5962443 -0.94397646 19.84002 -17.642202 -12.534084 -9.973781 24.303078 7.748678 6.4149103 -10.403118 35.01283 -1.7309839 9.682764 -27.254642 -3.8893332 -8.279088 16.02457 7.6161337	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp is a mannopentaose comprised of a chain of three alpha-D-mannose residues linked (1->2) and (1->3), with a further two-D-mannose-residue (1->2)-linked unit linked (1->6) to the mannose residue at the reducing end. It has a role as an epitope.
92136169	-6.320136 16.933558 7.592989 -7.7222033 -7.8759727 -37.141754 2.6897023 -1.7565026 15.228364 9.058105 5.593569 -9.851385 -14.339271 4.6205454 4.9520907 0.6112121 11.705827 -13.499525 -41.724285 23.287664 -12.855614 -36.161953 -22.334377 -12.446225 -11.9090395 6.532464 11.272431 15.3304205 1.2998697 -15.83691 7.060657 -12.925181 1.829098 19.603981 27.322115 7.34828 -11.356904 20.58835 0.28337973 3.8250432 -20.537315 10.909531 4.2182713 -0.8224652 -8.991165 0.07430404 -1.7283638 15.556886 -10.558791 35.13883 18.364002 -3.8068237 17.500612 7.9091606 22.196335 4.1663513 -1.8767035 26.096619 -5.400519 -7.140364 14.041112 -16.041615 7.381558 19.504446 -14.689662 -1.7299004 16.378649 6.341862 0.5408771 -11.414758 1.5872204 10.444771 -23.974152 3.2726848 -1.052891 -9.33255 -26.888565 19.077225 3.0792804 7.9120183 -21.891298 -17.044302 -9.619746 8.388457 14.506167 -10.928378 15.183353 7.1918526 21.363312 -1.433516 -0.031778753 -1.9094281 -1.0478706 12.412439 -4.0720797 5.186275 15.715616 2.6844432 -7.8151197 -8.06219 20.58014 -3.2071955 -27.274958 -8.404 14.314725 2.4436684 -11.398413 6.1412234 0.86727846 15.945695 -14.780311 3.9304876 1.3190932 -2.4145658 28.220917 -17.562046 -9.885473 13.974112 18.415348 15.127671 11.121346 7.2696624 -22.049063 -7.248696 17.299397 -29.737917 27.407124 23.961637 -20.655931 16.133934 1.2373432 15.3395605 -33.32317 30.693596 40.633904 1.6949209 4.3122144 -4.88411 42.234024 22.59001 -12.847547 -2.5098152 4.6766696 13.403166 38.986702 -25.962278 -14.466833 30.542427 -18.129805 2.3393233 7.0633497 11.3122 -23.735012 8.879083 8.245702 8.333581 37.199566 21.805155 36.022236 -10.206583 -34.56635 -3.4503746 -19.581656 -3.1640053 5.892084 -7.728063 49.867687 12.521072 -24.824596 2.2859447 12.339777 19.497673 18.5564 -5.676809 -9.016223 1.2648983 37.238583 32.96409 -11.198157 -7.355206 -15.533332 -2.04182 -22.256748 9.4849825 5.4219565 -0.39836305 1.7152607 -7.779581 11.254074 1.9658667 18.09733 13.447868 8.722296 5.2488356 3.242977 14.270618 13.658336 5.352158 7.0133543 1.8758783 -1.0708666 1.7151669 11.997945 23.990131 10.477037 -3.2243598 4.095174 -2.375167 2.7853975 13.609806 10.446752 -3.3415153 -11.3484 -3.6234653 -2.010136 13.943313 -10.337666 -3.293313 14.362639 -6.252817 0.16651678 4.71538 -7.1105213 22.770674 -18.24714 -13.441572 -15.688505 15.439863 -0.58212507 14.555503 2.227128 6.2279506 -0.32588953 -0.39516956 1.7940068 -1.3782953 14.697765 1.6347866 -28.87212 -17.887114 -0.9942573 0.49400425 -3.2062502 -5.247967 17.288942 -1.1816493 -1.0819262 -9.413819 -9.905648 -1.1647794 14.094293 7.3166785 -10.375315 11.869626 8.012153 9.355774 5.358741 -21.968538 -8.499561 6.3601646 -11.487583 -15.641095 4.9687634 -0.8218986 3.9692664 -6.278435 14.279097 9.593492 22.305943 -11.362105 3.7639618 4.030013 -3.1398773 4.386829 29.153307 26.278284 -6.7865925 -12.388571 8.995704 10.943232 -4.3667607 1.8777652 6.1392937 2.7349334 19.842312 -15.441689 -12.402756 -1.5107583 22.141228 3.9781134 18.349724 -20.204681 37.881596 -8.428803 1.8659072 -36.995342 -6.363402 -8.2186 19.70493 12.639537	Alpha-Neup5Ac-(2->8)-alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino tetrasaccharide comprising an alpha-N-acetylneuraminyl residue, an alpha-N-glycoloylneuraminyl residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide.
6971259	0.034072604 0.5453446 0.81504905 -1.8773986 -2.1488326 -1.7141415 -0.5525546 0.6594194 -0.9258446 0.8577368 1.7064433 -1.623057 0.72485274 0.2800355 -0.33596215 -0.83962077 -1.7326567 -0.3466759 -1.5320826 0.7397922 -3.140779 -2.1515777 -2.5528278 -1.7945945 -1.7166773 1.0876491 0.2598372 1.7463253 -0.6422679 -1.8414634 0.43518454 -2.9107473 -0.4535893 1.0462577 2.0249274 0.5951081 0.21374705 0.9968734 -0.8528704 2.4864004 -1.4453807 -1.5197874 -0.39076656 -0.37350616 -0.6199874 -0.123956576 1.2518934 -0.058768786 -0.72589934 1.4397087 2.9131799 -0.6005119 1.4345587 0.9304733 2.0888784 0.10711756 1.3895065 0.43400955 -1.261664 -0.0037139058 -0.31079006 -1.167756 0.82817125 1.7863013 -0.42695305 1.1037976 1.2735195 -0.39076883 0.29471046 0.18740323 0.21673968 1.8200548 -2.5148351 -1.2166272 -1.7267697 -0.53760326 -1.0881196 -0.79642653 0.038853377 2.000656 -0.9941553 -0.2008036 -0.51460505 0.81717205 0.29189172 -2.314908 0.070471 0.80946255 1.1501061 1.8851051 -1.1102034 -0.44770283 -0.6160668 0.1356488 -0.75246966 2.4195888 0.23906545 0.6663692 -1.0064459 -0.47053897 1.6805339 -1.1199749 -1.4108411 -1.0433097 -1.0538462 -0.8817623 -0.7151097 -0.4430145 -0.26591402 0.50685626 -0.1582013 -2.2847314 -1.4163362 0.58219033 1.7674656 -0.23970728 1.4144284 -0.10150118 1.0891495 0.61934054 1.6640481 -0.36215582 -0.5824056 0.4409319 -0.020755604 -2.0425894 2.669232 2.1678667 0.29812238 -0.16141953 2.505261 -0.22091797 -2.362724 0.7078507 0.6728809 0.74997085 0.32309633 -0.14091177 3.3172266 -0.9068254 -1.2473512 -0.13331535 -0.22296166 1.3314842 1.2274715 -3.0163476 0.5155592 0.5353137 -0.6785727 0.6799362 -1.1142415 -0.2482987 -3.6864038 -0.09143639 1.3948495 -0.7466371 2.17022 0.38388646 0.5737917 0.23968883 -1.3511785 1.1675557 0.01199837 -2.762547 0.07190793 -1.7981489 1.1830945 1.4595634 -1.323649 0.101566836 -0.38322043 2.004522 -0.28225613 0.5356053 -0.25475067 -1.4622881 1.1210991 2.4430597 -1.5297076 -4.178392 1.9344997 0.053048156 -0.72113764 0.2447197 0.59579885 -1.2285728 -1.5752823 1.5643895 1.1528805 1.8687817 1.6649051 3.1125958 -0.18932472 -0.28789234 -0.9943077 -0.37759548 0.5626385 0.279064 0.50590086 -0.28012556 -1.0760784 -0.15457869 1.9491903 2.334621 -1.5503368 -0.66075724 0.91852874 1.0478851 1.4933977 1.3929975 -0.43654305 -0.7897582 -0.45784196 -0.15484191 0.41704234 0.46501705 -1.4326859 0.3719708 0.8471292 0.37305075 0.9954746 -0.70765907 -1.4010481 0.6799499 -2.8376174 -0.5726658 0.2214681 0.26738954 -1.4177136 1.4256246 -0.21109466 1.476413 -1.0219802 -0.6335754 2.6832814 -1.048468 1.1226176 -0.69735616 0.5083053 0.9493471 0.86476827 0.93661827 0.38180977 -0.6356734 1.3497373 -1.0117387 -0.8892213 1.3215141 -1.5157293 -0.02744855 1.214451 1.7278599 0.79497135 2.0064034 -0.91910434 -0.67362916 0.9187614 -1.8045298 1.0807543 0.6288878 0.9474681 0.14170659 -0.3825039 -1.1717616 -0.44457394 1.4125584 0.41170552 0.4245676 2.213653 -0.115541786 0.51118237 -0.9907917 0.7612085 2.4051783 2.6184862 -2.1840227 2.2290838 0.50574887 -1.6534684 -0.7904096 -1.5517741 -0.9525585 -2.6051295 0.5995057 3.203169 -0.7602928 -0.437946 0.28881824 0.9995263 0.15259573 4.002595 0.71853364 1.8376093 -3.5924954 -1.6119345 -2.3547862 -2.0447464 0.22973827 2.1647363 -0.05210957	N-methyl-L-alanine zwitterion is zwitterionic form of N-methyl-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N-methyl-L-alanine.
56927717	-4.1446924 1.0187684 0.17136194 -1.3373381 -0.44681272 -8.570055 1.9084815 -0.98637116 4.5742106 3.2206395 0.77343 -1.5447218 -3.563137 -0.04145831 1.6923885 -0.058296077 2.8538299 -5.814915 -9.576356 4.299794 -3.085776 -10.022347 -5.582117 -2.2730598 -2.2690263 0.45462838 2.6631315 3.29368 0.84401476 -4.847771 1.9667885 -1.9636716 1.1436684 4.59989 6.315744 2.0747268 -2.7574008 4.7378263 1.8905067 1.2443466 -3.3061476 3.6124518 -0.116715014 -0.06877637 -2.2544067 -1.2525569 -0.20350486 3.3297293 -0.64568406 10.082572 4.145347 -1.4760869 5.6265297 1.8115115 8.325443 -0.18448408 -1.5304759 6.3978505 -1.0723734 -1.318299 3.7345355 -2.696095 2.817143 2.0509841 -4.8076315 2.1397114 4.235028 1.9127457 0.20814638 -2.5801861 1.0529621 1.877452 -9.446872 0.70407677 -1.4064595 -3.5713434 -9.897021 3.2821586 1.6682842 1.6111908 -8.246297 -3.8260531 -3.9180937 2.7376065 3.9115644 -3.2438352 3.2494133 0.31845862 4.973046 -0.43926162 -2.234786 1.4013197 0.2892725 5.075149 -2.5220578 0.1763017 4.997471 0.67979956 0.23331127 -2.273606 5.4711547 -1.4330174 -6.711901 -0.8599128 4.0098186 0.4292367 -3.5384881 -0.54904306 0.1583089 4.7100873 -5.4355655 1.8387069 -0.9133503 0.03562294 6.1104875 -5.1572514 -0.112157844 4.723756 3.9437776 4.0821114 2.6211357 1.4204736 -2.8686373 -2.3298993 4.9581294 -7.9125175 9.928694 4.780548 -5.889873 5.1270094 0.7824578 4.436036 -9.490154 10.097029 8.884311 0.47416842 0.38173032 -2.0398219 11.319069 7.1585836 -2.183492 -1.3081018 0.1959897 3.3764794 9.41189 -5.701178 -3.127631 8.440395 -6.412147 -0.57363915 1.7060235 1.6991471 -5.7954197 3.967061 1.532735 -0.6324839 8.816175 4.0051746 10.351576 -3.269545 -10.20143 0.40955448 -5.424415 -1.0731895 2.507601 -1.748004 11.010505 5.681875 -7.922828 0.19126852 4.2982874 6.476388 3.98272 1.5248938 -1.7463504 -1.4764022 8.389115 9.072857 -2.6943405 -2.6388474 -3.9417856 0.17247754 -4.9594173 1.1613462 -0.067296505 -1.2796594 -1.4198459 -1.9422901 2.1263783 0.65275323 4.5155945 2.3961368 2.6632156 1.920083 1.1541247 1.8957374 1.9839936 1.1136498 1.8565933 1.1482925 -1.3007984 -1.7029018 2.1851716 6.797601 0.62455344 -0.015066815 1.4552298 0.59066683 0.4457048 2.18846 0.914889 -1.3347349 -1.6363878 -0.8077504 -1.5239927 4.8118577 -1.6263663 -0.45128828 1.888467 -0.81440794 0.17879087 2.61547 -2.8102443 4.7876644 -2.8101096 -2.970909 -3.9747074 3.1016536 -0.110333785 3.7847512 -1.0836556 0.90813434 -1.1258812 -0.39259064 -0.66773653 1.2937082 2.1787732 -0.8734455 -6.65794 -3.3481376 -0.3029041 1.5408095 -0.56751436 -2.6889195 3.1347744 0.38825035 1.8832893 -2.5786664 -2.214917 -1.7195941 2.8857691 2.0717618 -2.2765703 3.9151187 0.92241794 2.8565204 1.4481848 -5.3542647 -1.3674335 1.9021297 -2.1199534 -2.7873003 -0.58223426 -1.5367727 0.33757025 -0.14725007 2.630916 4.120226 6.650279 -2.1027837 0.5392214 -1.3122069 2.0968702 1.9837873 5.5425835 4.550314 -2.2679513 -2.32053 3.7308817 4.0166945 -3.1810243 0.8055676 3.3440373 1.6375918 4.1472044 -4.4064856 -2.0805655 -0.5246936 5.7038045 1.5270269 5.346986 -4.985857 8.26598 -2.463894 0.3591007 -9.764185 -1.8698739 -1.1317661 4.12537 2.2598538	2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose is an amino sugar that consists of beta-L-altropyranose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups. It is an amino sugar and a trideoxyhexose derivative.
70788985	-5.5659647 14.440535 6.828824 -4.6614556 -3.5423899 -34.26766 2.9752033 -1.1415976 16.98741 8.232779 1.9816338 -8.5991955 -15.481171 8.195959 6.713533 -1.4125148 10.870888 -13.311774 -40.24805 20.452818 -11.597011 -30.50762 -19.780197 -10.16942 -12.920774 5.7840767 7.212398 12.573549 1.5370382 -13.120041 5.2991347 -8.142564 2.6839433 17.028162 27.731148 3.5559957 -9.923844 19.11438 0.84723717 2.1318455 -19.348604 7.931067 0.5502646 -0.09987998 -7.1193194 -0.3012397 -1.9951757 13.285698 -5.751471 34.3416 14.795339 -4.219119 17.179062 4.3337507 23.287743 2.708088 -4.461276 20.869057 -5.9093523 -5.076805 10.164678 -13.981865 4.559338 14.488567 -11.804942 -0.98488164 11.40431 6.6385226 -0.6078708 -11.239858 1.0990006 8.723317 -20.495293 5.571884 -0.73958266 -10.069626 -26.745108 18.34977 0.9047635 6.3580966 -18.900572 -14.064438 -8.659377 6.585981 11.636481 -7.3689947 14.460472 5.5490384 16.678843 -3.583301 -1.3102794 -1.2510476 -1.1166452 8.555815 -3.2843115 -1.0570934 13.822263 3.792959 -3.256619 -6.915762 17.960478 -2.7061617 -24.288694 -4.378628 15.241279 4.5248976 -6.6403055 4.2059293 1.1270541 11.700198 -13.359222 7.10768 3.9404652 -2.927107 25.786211 -16.482533 -8.062542 11.047907 17.152557 13.796347 12.657844 6.5626254 -20.054417 -6.4315877 13.5312805 -29.86677 26.55702 17.843824 -20.395695 14.519868 0.61495674 10.488505 -26.279398 28.568117 37.242256 4.497216 5.95274 -5.2558928 33.04406 22.127562 -13.060175 -1.4827173 5.240666 9.808453 36.081284 -18.06838 -13.523943 27.968088 -19.567148 3.0107725 10.697955 8.892235 -19.234467 7.430269 3.3204477 8.489639 33.21241 18.505566 33.23305 -9.125383 -31.285572 -0.35336015 -16.274292 -1.8428494 7.292162 -5.765306 47.162327 12.093402 -21.24234 0.90061915 12.48903 19.180454 15.284091 -4.518259 -7.3258123 1.2968662 27.727055 26.098824 -7.9859247 -5.2409096 -16.775827 0.50114614 -19.312725 4.794824 3.2867548 -3.7180824 3.0145116 -9.904404 8.448665 0.43627772 14.179112 11.24341 6.24375 8.096637 2.6889853 12.393704 8.460461 3.5488539 5.1498165 2.581207 0.3097491 -0.14493279 10.634683 22.919558 9.508316 -2.1359973 -0.03862536 -0.25926137 1.3415424 13.157688 7.231911 -3.8606184 -11.578968 -5.159166 -5.2309785 13.497987 -6.3855762 -1.0398519 10.540237 -7.977099 -1.970707 1.3717966 -3.3989186 18.723814 -12.703981 -14.597775 -15.594218 10.000721 3.2952616 10.679944 1.2423632 5.053079 1.8833139 1.1800462 -1.5499295 -0.12375235 15.938934 0.06882127 -25.413725 -14.00471 -3.2440567 -1.0346674 -2.6795573 -4.2206025 15.762321 1.4927398 0.714522 -10.183374 -6.7406707 -2.8481874 10.725252 6.213295 -10.4824295 11.283194 9.270192 10.947269 3.0662599 -22.52919 -9.224987 6.698281 -11.8807335 -12.365984 3.818131 -1.5233943 3.7846723 -5.9213943 12.7350235 8.9752865 19.274546 -7.301248 2.8365185 1.9555136 -1.0911609 2.4463866 26.631289 23.87836 -5.4420786 -11.8479395 9.590068 10.462488 -2.0311716 -1.3866351 5.0924172 1.848392 17.377792 -14.428515 -11.174362 -4.131781 21.123951 4.7609186 12.390504 -14.998001 32.510918 -5.7833023 3.7924523 -30.131575 -4.9230967 -7.245287 16.00668 9.394702	Alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcNAcp is a branched amino tetrasaccharide comprising alpha-N-glycoloylneuraminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the galactosyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
31294	-0.2983014 1.9300579 -1.5735209 -0.5827589 -0.16689599 -2.677366 -0.7623624 0.74512494 -0.37040132 1.5662442 0.73884946 -2.3372962 0.2642753 -1.5398538 -0.53096783 -2.278627 0.2002744 -1.4043769 -3.872135 1.5244942 -0.32723206 -1.32781 -0.8246854 -0.87692535 -0.38933885 0.31591007 -0.2554754 1.0523332 -0.5221583 -2.217676 -0.44887447 -0.21937354 0.7212555 2.2673535 1.6273725 0.15047553 -1.6549462 0.64460623 1.6031134 1.2152035 -1.6691512 1.2086637 -0.3307633 -0.6826344 -2.5561926 0.1462266 -0.40985122 0.5592508 -0.7938636 1.0387026 0.4911324 -0.12523384 0.40885574 0.7123524 0.53676194 0.7044264 0.007249169 -1.0093722 -0.85627925 -1.3465868 0.45900726 -0.6251179 1.1139466 0.15605223 -2.1396904 1.6573042 1.2975883 0.9131089 -1.3766669 1.1239738 1.3847442 1.3403269 -2.8311956 -0.56452173 -0.8943148 -0.47416002 -0.58539826 0.24541526 0.33706874 2.7045553 -1.0844733 -1.5814518 -2.400494 1.710695 1.1080381 -0.8299542 -0.09613738 0.46774006 0.52457845 0.16383627 -1.3504835 0.026406504 -0.99858224 1.0728295 -0.3744347 -0.52750677 0.41403133 -0.96719265 -0.69566 -0.20457542 1.6828465 -0.14135428 -1.3539526 -0.16740547 0.73422956 -0.80581945 0.80334806 0.23062694 -0.23480536 0.4664244 -0.49800587 0.08220743 -0.50349385 0.5102903 2.1187644 -0.6160428 1.5952288 0.6945794 0.33526254 1.367881 -0.07076181 -0.29223984 -1.3446395 0.3349082 -0.9498198 -1.0110027 1.7867388 1.7971668 0.07688298 0.36215138 1.8999987 -0.1390852 -1.3659105 1.5090708 1.4467466 -0.12346444 -0.33011788 0.47624332 2.7649186 0.86890996 0.38787755 -0.67133695 0.020736694 0.2411235 2.5538816 -1.2951033 -1.6360266 2.372738 -1.6829145 0.28957927 1.325951 0.06951472 -0.86055124 -0.033168945 -0.14292818 0.5896687 2.3622196 0.6664327 1.0465698 -1.0927172 -1.6469573 -0.73718786 -0.17261824 -0.57815564 0.7020873 -1.7189668 3.969169 1.4834834 -1.2059604 -0.57128644 -0.8493954 1.2450892 1.7824098 0.013023179 0.93307924 -0.74994206 1.3406632 1.5943234 -0.6438712 -1.5542585 -0.1114901 -1.1140981 -1.9916854 -0.542101 0.49975643 0.47299778 -1.0934407 -0.35430005 1.1394533 0.33226517 2.7452247 1.7100068 0.50766534 -0.13848354 -1.5832072 1.4147152 1.565518 0.7447539 1.0575006 0.12703684 -1.3781284 -1.577923 0.32130378 1.1050241 -0.14220783 -0.45045 0.7959649 1.1913817 0.7050477 1.5978833 0.490484 0.9568555 -0.35372847 -0.68559635 1.4763551 0.63816965 -0.6359749 0.6638188 0.8987969 0.5519314 0.51967627 -1.210293 -0.89144117 1.140157 -1.7544029 0.09245825 -1.1477156 -1.6908966 -1.5305934 0.78425753 -0.025944846 0.7704306 -1.6424342 0.60980254 -0.1482381 1.3129495 1.6964347 -0.3811575 0.10317029 -0.8124161 0.67462236 0.7225894 -0.94424886 0.95372397 -0.77403635 -1.5986111 0.311436 0.2787633 -0.043090727 0.013210858 1.5293728 -0.6119349 -0.875886 2.121717 0.6767448 2.2959075 0.54817903 -1.8374572 0.5796854 -0.8485489 -0.3049708 -1.1867257 -0.56784254 -0.077156484 1.1413087 -0.16128352 0.96768916 1.8580848 1.4559817 -0.027983682 -1.6691517 0.54013914 0.8498035 0.66790324 0.45120823 -0.18950072 0.41322857 0.03046764 0.09193766 -0.34061062 -0.15256631 -1.4686207 0.41526002 -0.6388938 0.87274927 -1.5844574 0.17008263 0.20566899 0.06070695 -1.1626357 1.6256311 -1.7137469 0.71631104 -0.31690755 0.66119725 -1.6953403 1.2311912 0.40487385 0.9100481 1.5812801	Urea hydrogen peroxide is a mixture obtained by combining equimolar amounts of hydrogen peroxide and urea. It has a role as an oxidising agent, a reagent and a disinfectant. It contains a hydrogen peroxide and a urea.
71464477	-0.4529187 2.048249 0.7522149 -3.5899808 1.077899 -6.1792674 -1.3395287 0.7391459 -2.646178 1.3007188 3.886209 -5.2820544 0.104287386 2.7718518 -0.36016893 -1.9580355 -1.8510083 -0.5352203 -9.19028 2.4196444 -3.774039 -6.0239353 -0.06634389 -3.4385614 -3.010435 2.0548885 0.34233168 7.103617 -1.5544301 -6.263126 -0.29426184 -5.2894607 -2.8140678 2.4024115 4.119061 4.2847834 -2.2351205 7.469028 0.29977405 5.5886974 -3.4096844 -1.5669537 -2.257324 -1.3271497 -6.8273544 0.6091411 2.1447015 -0.3041727 0.20183678 2.5715258 5.361007 0.44595855 4.227869 -0.26138818 4.6067114 -1.8542833 3.0884137 0.32940292 -1.6524144 -3.0884552 0.5571737 -5.391887 3.3829231 4.4138627 -1.5489932 2.2464275 3.3249958 0.53713775 2.1952565 -2.4690366 0.24704863 3.9896126 -5.2065625 2.1690702 -1.7188269 0.67398 -5.2115874 1.7029772 1.131488 5.174198 -3.240359 -0.9635788 -2.126957 3.1527224 2.4760473 -3.1358101 1.9763782 2.7257617 4.9539623 -0.14019473 -2.8287416 0.34600404 1.7437729 0.6346957 -2.152022 3.243842 2.390902 0.8081956 0.22294907 0.6885398 2.8133242 -0.8873905 -1.291301 -2.4796035 -5.660295 -0.74217 -2.385084 -2.6682558 1.0688282 5.1006203 -4.7232475 -2.3814552 -6.525886 -0.338597 2.5259893 3.955407 0.27059 3.1589599 1.6481938 2.098901 4.876504 -1.1435786 -2.3268955 -0.36957312 0.15565982 -9.799505 7.671589 9.305125 -1.3683215 3.1348696 5.4166093 -2.2722166 -4.2776117 1.9256053 2.9108531 0.6811603 -0.105986215 0.372389 9.347437 0.8720839 -3.943604 0.37007752 -1.2190324 2.5897148 7.3452554 -7.041311 1.1042578 3.8603978 -2.8349583 0.2761528 1.4117552 -0.7129773 -9.101245 1.3693154 -1.1459711 2.352393 2.6959612 4.439869 7.3670115 -1.519913 -4.899201 4.2697463 -1.3997302 -5.646509 2.2582853 -3.5019653 3.601939 5.1007795 -1.028194 3.734903 2.6918151 6.7805905 1.2462913 3.9318438 -0.21225443 0.23967546 9.381829 3.6876771 -4.609435 -6.97069 2.9634905 0.083494075 -4.16702 -3.0118434 3.3320098 1.048375 -6.881703 3.6495533 1.9866227 4.4817123 7.134278 8.998617 0.898024 -2.1935143 -0.3943724 -0.51034296 2.2384276 3.946583 1.63166 -0.15031704 -3.5662553 -0.48243016 1.5971414 1.3274521 2.6016908 0.17281233 2.1578407 -0.2984739 3.6038408 2.6591246 -0.86377245 -0.7466284 -0.5103869 -0.9320657 -1.1929662 1.4172494 -2.4515152 0.52579075 4.497449 -0.50680095 -0.7048869 3.8809586 -2.3648582 2.1699865 -7.2113466 -1.0901991 -2.464825 2.076721 -1.9921634 1.8508842 5.163903 3.9051406 -3.0454996 -4.655526 5.1573877 0.541648 5.320747 -1.0118154 -3.8269596 -0.93639064 -0.43825233 2.3767757 1.8054769 -1.7864139 3.347954 -0.71830297 -1.9381448 1.4275589 -2.3125558 0.20647429 3.0640306 4.149019 -0.859078 0.99119806 -0.39318866 -0.2612368 4.4362245 -1.0347002 -0.40859383 -1.0346204 3.4948328 -4.1781993 0.7026474 -2.7198439 4.2582183 3.0703275 1.4906796 -1.9904704 4.091058 -1.6203563 -2.2335756 -0.5006348 3.3393974 4.664406 5.0254536 2.4930892 0.1987366 -2.0015228 -0.36651093 -4.3717675 -3.0244937 0.021995835 -1.1163349 1.6023644 3.5027466 1.7651117 2.6728752 -1.9778972 1.3591907 -1.7316508 7.3100643 2.803738 4.259174 -5.0520735 0.7126801 -8.085683 -2.587813 3.4024665 3.2345653 3.189975	3-hydroxybutyrylcarnitine is an O-acylcarnitine having 3-hydroxybutyryl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
46878480	2.7447267 2.2406647 0.13770664 -1.0658805 -3.2440903 -2.0350757 -1.4883096 -0.7223815 -1.0809863 0.9765909 1.6394588 -0.6632462 -0.2984482 -1.0639787 -1.4342895 1.3726213 2.2782602 1.1894447 1.496135 2.9229608 -3.3126245 -0.27386928 -2.3973517 -3.6718721 -1.4859638 1.6123827 0.41455874 1.555357 -0.78552014 0.85442245 -0.505649 0.32642883 2.0164087 2.579499 2.4911833 -0.4768531 -0.42285013 0.08717361 0.040724784 1.568697 -2.5672355 0.21613416 1.2243813 1.1586125 2.0112858 0.925011 0.56117964 -1.4692993 -1.4161519 -0.27423865 1.836426 -1.7689505 0.590201 1.0485142 1.2169126 1.8360898 0.94873524 1.1980456 -3.0286639 1.218888 0.83023286 0.4148127 -1.4851935 2.3210983 -0.44974333 -0.31069887 -0.64984286 1.6037008 0.42838097 -1.3260564 0.24820808 3.7453454 -2.5427682 -3.3169463 -0.3490468 -2.9644027 -2.0606277 1.0852709 2.485849 0.7585047 -0.8956495 -3.2572784 -0.84467953 1.9646748 1.7415723 -2.3574162 -0.07887911 1.0473238 2.7255006 -1.0538918 0.09160797 0.013649017 -1.9424672 2.4346323 -2.8341665 2.2219484 -1.31581 -1.7765895 -1.3117609 -1.1906533 3.3093977 -4.6085434 -3.34274 -1.5630056 2.3646882 -0.5750405 -2.2608376 -2.3023646 -2.00775 3.6395762 -0.11186569 -0.11869453 0.39286506 0.51256526 3.8587103 -4.4606194 0.29611737 -0.14992622 2.2494802 1.2549812 0.9002359 -0.97167706 -2.5152612 -2.218018 3.2170596 -3.2438848 4.8424172 1.0177785 -0.0858927 1.1591058 0.5604199 -0.02804903 -4.5759125 2.6559744 4.399053 1.8505894 3.360722 0.29416394 3.3428333 1.7524412 -0.7732893 -1.7581487 1.5589793 3.3100522 1.2499963 -1.5737983 -0.62184626 3.4041672 0.052094795 1.7332261 -1.6020893 1.5857828 -1.59613 -2.905533 0.5498002 -1.2790928 3.8581927 0.07214735 0.95703363 -1.482538 -3.7132897 -0.0794372 -3.6693017 -0.14781228 -1.6220849 -3.5534322 4.2925296 1.2802093 -1.5660434 -0.3763981 -2.247176 -0.9894039 1.9359913 -0.81032366 0.6753109 -0.52399147 -0.79845285 3.967988 0.5455636 1.4972739 0.6523846 0.87869257 -2.1190624 0.17449677 1.8153408 -2.9485517 -0.14540203 0.21152717 0.41990802 0.72136223 3.8019164 2.3675182 1.4938401 -0.40016708 -3.3088012 1.1589974 2.258281 -0.6654446 -0.027620077 -0.11057259 0.48469776 -0.5596608 2.1427634 2.915707 -0.32132587 1.0216953 1.2998536 1.5624561 -1.5579629 3.4734607 0.4495489 0.3776114 0.20260489 0.3890656 4.1292505 0.6015917 -0.6968693 -3.8358378 -1.7072747 1.0598202 3.7262957 -2.028225 -1.8737044 -0.69178104 -2.1361537 -2.5864701 1.291958 -1.5637772 -1.8115085 0.03684227 -2.0686984 0.74743474 0.67629325 -0.9571043 1.4842967 1.556028 0.4736566 0.9208382 0.3922192 0.6543176 2.1705372 -3.5012178 -3.0045469 0.7679824 -1.7802688 -2.1850965 1.5807048 3.1500146 -1.4817343 0.14900209 2.9719584 2.09326 0.14025374 0.7648986 -1.1075467 1.9405841 3.568778 -5.3931756 1.9365804 -1.1316322 -3.2002368 -0.43546999 -1.3881543 0.05031787 -4.773834 -0.9037371 -0.67539483 0.38784412 3.5211549 0.7591387 -0.40073937 1.1830157 1.4398732 2.8318424 2.949878 -2.523839 0.57773465 -1.6981653 -3.792124 -0.927909 -2.9728394 -1.8220177 -2.7003767 -1.0434569 0.6903524 -3.3164423 -1.2248509 -0.3337724 1.9853957 -0.97315603 3.0435443 -2.324254 3.4871085 -0.3245241 -0.38899004 -3.325594 -0.12564552 -2.0853274 2.4014235 0.7695513	(S)-piperazine-2-carboxylic acid zwitterion is zwitterionic form of (S)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group. It is a conjugate acid of a (S)-piperazine-2-carboxylate. It is a tautomer of a (S)-piperazine-2-carboxylic acid.
91850212	-6.041553 17.167961 8.724958 -3.7264395 -3.0586064 -42.795383 3.8798618 -1.3702898 22.990007 9.760499 1.8377728 -11.177275 -19.227652 11.481276 9.192115 -3.738917 12.250761 -17.532917 -49.656162 25.253132 -13.092551 -34.8005 -24.751379 -12.121942 -16.842785 5.7794323 8.283944 14.775486 2.6296995 -14.532345 6.4515543 -8.111066 4.4952188 20.266523 34.450565 2.632256 -11.815795 22.434969 2.8687558 1.1093174 -23.70802 10.203887 -0.6857787 0.9487704 -7.9507422 0.3120754 -2.3724792 16.760406 -6.3314147 43.08927 17.60047 -6.1828527 21.11367 5.8454022 29.554184 2.256755 -5.958343 24.346493 -7.6603045 -6.240823 12.065628 -17.182278 4.3665605 16.605589 -14.580109 -1.3834786 12.973781 7.9552383 -1.2901765 -14.740965 1.6667578 10.551768 -23.616169 7.22442 -0.34020346 -12.597565 -33.92704 23.202564 0.44110823 6.7215447 -21.045568 -16.814083 -10.924282 7.4214773 13.496913 -7.8227987 18.83152 7.0893726 19.502415 -4.9947143 -1.3711576 -1.6569828 -1.4155499 9.35771 -3.8067634 -4.604129 17.940645 5.1750565 -3.7463763 -8.550335 21.79466 -2.6930516 -30.07145 -4.3324747 18.619715 6.6078186 -6.3721504 5.343526 2.7251034 12.809974 -15.654288 10.383215 6.0473776 -4.2494183 31.959917 -20.477413 -10.404998 12.887719 22.170319 17.714218 17.155222 8.293309 -25.217533 -7.8157644 16.180183 -38.43508 32.74464 20.955704 -25.457863 17.471514 0.24148911 12.446174 -30.79343 35.034817 46.01024 6.531441 8.642679 -6.535003 38.755077 28.06502 -17.268444 -1.3972753 7.440548 11.661808 46.086536 -21.227945 -16.59267 34.520782 -24.73372 4.047501 14.484838 10.810782 -23.452219 8.95184 3.8307507 11.587476 40.28601 23.088459 41.7333 -10.032501 -38.78694 -0.4409981 -19.77085 -1.9466182 10.34788 -6.5300937 58.999287 14.84983 -24.95794 1.138986 15.807052 23.430613 19.414822 -6.1867857 -8.50717 1.9291493 33.666317 31.23442 -8.636564 -5.6333942 -21.599096 2.3302412 -22.87186 4.316 3.8486853 -5.1204953 4.9919596 -14.4611025 10.204744 -0.60927963 16.533484 12.789611 6.876535 11.3646145 2.9556463 16.57396 8.473326 3.4927375 6.0156994 3.9442222 1.3353894 -0.61952114 12.445952 27.953995 12.329974 -2.7620637 -1.4784205 -0.5378672 0.7152834 16.709352 7.6094937 -4.921695 -15.407117 -6.7991576 -7.952564 17.438295 -6.989185 -1.1614727 12.952089 -11.19109 -3.285649 0.29019582 -3.4560487 22.893785 -13.658447 -18.945189 -19.812748 10.88191 5.9770947 13.351301 1.4326515 6.515466 3.9114225 2.2320065 -1.9911593 0.90936244 21.017452 -0.3478296 -31.489435 -16.381578 -4.6361256 -1.5243442 -1.7678251 -5.4186044 18.73198 2.9371305 1.2104621 -13.369322 -7.7484303 -3.060678 10.741932 7.5482836 -13.253915 13.064483 12.503122 15.291435 2.113608 -29.262798 -12.462153 8.012218 -14.343764 -15.399886 5.648616 -1.9453934 4.2046027 -8.320278 15.705322 11.569051 23.120247 -7.6671457 3.5962763 2.6813645 -0.5086548 3.1857696 33.20944 30.383562 -5.0094247 -14.365801 13.410994 13.386728 -0.69882405 -2.9838238 5.712349 1.3967615 21.883825 -18.742064 -13.332448 -5.9002495 25.940145 6.1589713 14.242656 -16.534672 39.7308 -6.047591 6.696124 -35.941044 -6.3999624 -8.714636 19.57448 10.628869	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-gucoopyranose units by (2->3), (1->3), (1->4), and (1->4) glycosidic linkages, respectively. It is a member of neuraminic acids and an amino pentasaccharide.
54676528	-0.7215994 8.429333 -7.1597834 -5.092028 -2.9865053 -11.103573 -9.009158 7.6344056 -0.24907893 6.300569 9.767889 -11.484811 -0.8078752 11.88502 8.030878 -5.8942733 3.9260452 -0.9643658 -14.501996 5.5773635 -7.4202967 -9.112337 -1.6985204 -7.074876 1.1674427 -1.6684791 -0.53916615 9.598157 -5.337723 -10.545515 -4.4322243 -4.319181 2.9966974 8.666272 0.10417552 10.14568 1.1141317 5.6701655 -0.21325928 3.0197036 -3.482799 3.277091 4.434579 -7.7716103 -2.2697418 -0.71282756 9.966392 -6.518105 -4.7831373 6.048321 11.657984 -1.5020642 5.944161 9.021912 0.26571602 0.40045583 -6.1861677 -8.081412 -5.550274 -0.64226824 3.3858452 -2.0639465 -4.269253 -1.8585747 -5.6916356 4.2400985 3.20796 6.744451 -2.1172676 3.9183524 5.343347 0.8362726 -5.802883 -2.5961695 -5.4291744 -5.1345553 -9.057489 7.3150854 13.279965 12.248261 3.1296608 -7.67744 0.78394693 2.9785335 -1.5129755 -2.4156954 -2.4459887 0.32218313 9.287285 -2.1702397 -3.2386708 -4.1031666 -1.9528108 2.25639 -1.615929 4.761109 7.829903 -1.8589331 -9.077981 0.9570133 -5.9043922 -8.8392315 -11.138373 -1.8313526 5.49529 -1.6539943 -0.9985711 -8.906516 2.6971102 1.6132306 -8.304763 -1.6492757 -4.741952 -4.5343285 8.163813 -0.217528 5.4641104 0.12189914 0.9104464 11.131315 7.426949 -4.9045334 -6.730418 -6.557291 9.169766 -7.381495 10.565683 4.274101 0.5218299 4.047666 9.167198 1.4778308 -10.308901 2.002743 8.734567 5.3883314 1.9616675 -6.5139318 5.986742 11.62962 -4.8782725 -2.835188 -5.9682355 2.723332 13.263622 -8.1208725 -4.245854 3.2227845 -5.648207 0.35712516 9.139223 -8.2706375 -15.896704 -0.4341793 -0.10206574 -1.5518612 8.183665 -0.7562944 -0.9699391 -7.020115 -1.3221089 0.85147953 -6.2277555 -0.49355608 8.291316 -8.407022 10.761477 4.6529913 -9.347054 -4.725626 2.072337 -1.0385647 9.504816 -1.3463818 3.048051 -3.2797885 8.5427885 6.7631984 -2.6483548 0.48964307 8.896705 2.7746482 -10.224526 -4.4447985 1.2335968 -0.687032 -12.9059 8.8030205 -0.48292205 1.6073848 9.684616 2.5675902 1.4768139 0.46344665 -10.408768 -6.471577 6.2878633 -1.6634591 -2.523043 -3.1970587 -4.762061 -15.052952 2.0977027 8.562515 -1.0351555 3.6470346 4.0136003 -4.7116776 10.478609 8.2167845 -4.8609657 12.157667 2.539135 2.7953067 9.1117935 -1.6838309 -4.289361 2.4270926 -0.42085427 -4.3510137 1.5462263 -8.225784 -10.953592 -1.2944123 -9.1325865 -3.1971369 11.22949 -2.387401 3.8159602 -7.731926 4.6250544 16.15046 1.288588 -5.07166 -0.8003484 0.9368619 -2.0169902 -1.8091595 2.1141949 -2.8827164 0.39740714 -6.822434 -7.246929 2.7795486 -4.0253153 -7.0774684 10.440283 2.1357017 -6.3796473 0.58819926 4.180333 8.5050745 5.258351 -0.8370366 -7.465141 -0.63754964 5.0591946 -2.4622934 4.755839 -10.008643 0.74973375 -6.3104744 -5.268566 5.1664276 -9.350864 -1.0510367 -0.5963732 3.2520535 -0.60094184 5.654685 4.2764993 -0.81798345 4.168464 17.0285 11.879928 -7.769716 6.4330378 7.2190294 1.9126487 -3.4743032 -11.890216 -7.660932 -5.2075796 8.437741 9.220676 -7.631397 5.7122426 0.08059512 6.1223893 0.28357857 6.448953 1.9223633 8.77339 -3.9688935 1.2523881 -7.8253903 4.096727 2.1883197 3.2765203 8.695852	Chromoxane cyanin R(3-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo and carboxy groups of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It is an organosulfonate oxoanion and a hydroxybenzoate. It is a conjugate base of a chromoxane cyanin R free acid.
24779028	6.444995 9.817879 4.5502687 -12.677195 7.9271975 -10.924886 -4.820984 11.775989 -8.786936 6.482476 13.836253 -15.688873 3.0350227 -2.6227033 -2.8921928 -9.679146 -4.020335 10.861195 -21.341835 -0.31365025 -10.873649 -9.173071 -0.29692495 -22.515554 -8.088866 14.865073 -1.0751513 18.127487 -12.2262125 -13.138485 1.0395725 -10.637361 -3.3768208 10.615824 14.331001 11.902853 -9.40962 30.354368 -3.2778015 13.302327 -7.246072 -15.448446 -3.61392 -7.3585167 -21.769663 0.43717188 -1.4394265 4.634193 -0.9057955 9.396449 17.001047 4.6980004 12.834682 8.355882 12.901033 -15.617564 3.2439375 -3.9608774 -2.3039122 -7.680219 -2.9194322 -21.429668 4.182487 23.953945 10.666228 2.9729652 -0.07896605 -4.278045 9.782071 -4.54881 -1.5748626 -1.2827212 -11.07383 13.286274 -3.054486 2.5265877 -7.280575 11.411617 2.8124132 5.9314466 -12.494543 -3.605534 -0.60241836 11.873614 3.231339 -0.4069938 10.279346 8.774657 24.823317 -10.764654 2.5264418 12.296876 12.5912485 -3.149554 -1.8187629 -0.2288461 8.647671 -1.5692588 13.075011 14.833592 12.014561 9.945933 -8.150153 -0.98878914 -21.565926 8.348809 4.4748745 -2.630405 8.318113 21.685375 -11.282263 8.650787 -18.14505 -2.5854208 6.69926 4.842087 -3.4693651 6.34994 11.817608 16.223711 24.529036 5.354245 -16.681828 -0.90181136 7.9752793 -34.993736 18.802034 24.249424 4.609321 15.859148 22.245806 -14.219057 -9.56438 9.919433 14.9398575 -1.4587772 10.725054 6.569668 28.065628 1.0273465 -13.704002 2.9421089 -0.48010638 8.768341 25.085375 -29.70774 -6.9422293 24.549047 -17.263638 3.217042 9.078359 1.2807779 -17.165405 4.128985 -11.539439 9.859591 11.7467785 23.143555 31.465117 -2.2969394 -19.51581 6.8667 -14.388965 -15.39167 16.944256 -0.27896622 12.616287 20.280905 -11.137744 15.809994 13.452108 20.853178 -1.9473193 3.1446118 -4.948879 -2.4308443 31.945023 10.179297 -22.25679 -25.8503 3.011805 3.9911227 -10.589298 -1.9580061 14.3114195 8.89905 -6.394959 3.6969419 8.880795 16.361427 7.9951596 28.310926 -4.484568 -2.2341735 -1.7725002 0.48228294 2.0194356 14.28769 7.872316 3.6747372 -16.865602 -3.523861 7.0287867 7.648933 6.4521523 -11.5618 1.9690928 0.6951715 1.8789561 4.876226 -10.192547 -3.5607908 8.301097 -16.877285 -2.7543728 0.5874024 -12.72373 -0.13047574 21.3105 -5.7441993 -7.1517086 11.497541 -11.705813 8.141893 -35.010918 1.0131744 -10.813767 0.3224604 -10.469014 12.84141 3.7336478 7.2657166 -11.565484 -12.145746 4.003578 2.1877453 24.706594 -0.3954912 -10.45184 1.9499912 -0.9693169 -4.023532 7.7601237 -7.2569027 8.172445 5.293757 4.7751036 -3.5985105 -5.5737023 13.6770115 9.427617 0.9213059 -0.51503664 1.5700163 2.7586255 -3.8977997 10.439431 -15.721747 -12.659877 -9.379885 5.7141643 -11.509919 -0.22186476 -11.234855 16.596716 -1.2073753 0.2939274 -13.175511 14.5861845 -7.107157 -11.072156 -5.7253747 7.3048463 4.1582217 5.6972365 23.123936 -7.9251533 -12.592475 13.906028 -8.170413 -6.5862865 -5.1862845 -8.938225 -4.229893 16.885603 7.2256975 6.3515153 -4.5870266 10.8741 7.964495 18.990068 6.8072515 12.877827 -2.9698405 10.8135395 -16.047188 5.685801 2.8735747 9.248255 12.367143	1-icosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:0 in which the 1- and 2-acyl groups are specified as icosanoyl (arachidyl) and tetradecanoyl (myristoyl) respectively. It has a role as a mouse metabolite and a rat metabolite. It derives from an icosanoic acid and a tetradecanoic acid.
5315615	-1.8611887 4.555425 -0.5185202 -6.242006 0.17390461 -11.377508 -4.611885 3.3246484 -3.212815 2.2899253 11.261637 -9.4691 4.743175 7.9855213 6.599861 -0.16421829 4.244895 1.2510726 -13.10392 6.497811 -5.3703732 -6.710391 1.066732 -9.604787 0.51952845 -0.97495514 2.675943 10.807728 -4.5660667 -3.8579507 -1.2148062 -3.1445951 3.1256645 4.0726023 2.4920707 4.9085236 2.3424172 3.7217739 1.9070553 1.280965 -3.2283144 1.3489122 -0.020946667 -6.9727554 -1.4236753 -1.7564609 6.9777417 -2.5319345 -0.14412326 7.956423 7.6868944 2.2428567 0.5485003 3.897195 -0.41088617 0.81171143 -6.577689 -1.434405 -1.3110782 -1.3288742 -4.0179434 -2.4654531 -0.59011316 3.3181877 -2.5432107 1.3382505 2.1691065 0.6533413 0.6836982 2.5448897 4.856712 1.283486 -3.334943 1.938651 -4.466295 -5.139558 -8.40986 8.858673 7.126034 8.7133665 -0.2710886 -4.8574963 -0.8922228 0.16047567 1.5248677 -3.1475549 -2.5716026 -0.9699754 9.628924 -3.1911004 -0.3920677 -6.4375324 0.6844297 2.1708996 1.1860142 0.6207746 2.5951502 -1.1982062 -9.093651 0.13532975 3.347225 -4.9543614 -8.417551 -3.644287 3.2641907 1.1588523 -1.734208 -4.3954854 2.1101413 -0.8520428 -3.7286322 -4.462517 -5.2280464 -1.5857499 6.8420076 -3.5386493 1.8008386 1.4812621 2.1863005 7.2048507 4.2265596 -0.6221103 -5.3539453 -3.2084486 8.124756 -8.23187 6.280255 9.101358 -4.120658 1.4831992 3.4279377 0.7322249 -10.152005 -0.018067025 9.730601 5.481777 -2.9049232 -5.1938553 8.201245 5.8864174 -2.858367 -0.024208687 -0.6102766 4.698444 12.380528 -12.1525135 -2.5889835 2.339152 -5.722121 1.7583499 7.821897 -3.7219505 -13.829716 3.105034 -2.0361283 3.7341104 6.4168663 2.7432163 2.1502934 -7.1871066 -5.147416 1.1167564 0.16732335 -5.191913 7.7845125 -3.9360723 13.815618 5.9793835 -3.6499977 -3.95819 -0.9071669 4.6660767 6.144045 -0.16424423 0.8108417 -1.7867811 8.389651 1.5010877 -7.1061993 -0.13624547 6.7728224 -4.4641447 -12.195373 -2.318469 4.8623824 -0.7367871 -7.577098 1.9073023 -1.0142345 2.3416712 8.076763 2.6074634 3.2591047 -1.4724828 -5.7631283 1.5067697 7.3956037 -1.2414438 -0.06208665 -1.981989 -0.99231285 -7.5342455 3.2571914 3.7184637 -1.0803051 -2.2008114 0.86550313 -2.9089785 7.3009286 2.2711744 -1.4992678 5.458807 1.553443 -1.8722237 4.496603 0.40396512 -4.3103056 1.3176508 2.5504417 -3.8953218 1.7753683 -3.7570927 -8.428086 1.2785823 -8.909777 0.7111712 3.3096864 0.7314126 -0.97056323 -2.4299123 5.258249 10.467219 0.38707575 -3.5695062 -3.63047 -0.73572075 -1.2153864 -0.040210016 -3.0168676 -3.1613193 0.5192619 -3.6686032 -2.8032107 -0.64724034 2.7441404 -2.383029 -0.6397363 -0.98980933 -3.9204607 3.224046 3.4945424 7.958527 0.3794804 2.120897 -4.316962 -1.0739727 3.9332764 -6.6747518 0.61429715 -4.345169 0.5726459 -7.291306 -5.4798326 1.3419062 -6.7024746 1.183278 3.0281267 1.4943901 2.401432 2.109559 2.1738734 -2.8112268 0.2767237 10.825893 8.056192 -1.0691698 3.094941 5.1395364 1.8165175 -0.30801994 -9.618397 -4.689394 -4.276472 6.2470627 6.659503 -3.981463 4.549638 -1.2601377 6.4420233 2.1628978 3.056652 0.08706187 5.96266 -2.5872808 1.1468533 -5.8551846 3.1265626 -3.0700378 4.2582064 4.1267266	Rosmarinic acid is the 1-carboxy-2-(2,4-dihydroxyphenyl)ethyl ester of trans-caffeic acid. It has a role as a non-steroidal anti-inflammatory drug, an antioxidant, a serine proteinase inhibitor, a peripheral nervous system drug, an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite. It is a polyphenol, a phenylpropanoid, a carboxylic ester and a monocarboxylic acid. It derives from a trans-caffeic acid. It is a conjugate acid of a rosmarinate.
13125087	1.1146554 1.8053946 -0.57230186 -0.89061517 -2.8363805 -2.501808 -1.6632509 -1.8362633 0.107195154 0.82696795 0.8666799 -1.1478312 -0.57951725 2.5221999 -1.0784129 2.375808 4.097413 -0.13073574 -3.430153 3.7435188 -2.0194151 -1.5357083 -1.0904161 -2.9506085 -2.6409705 -0.29516888 0.37709957 3.731901 0.07222049 0.1319626 0.43222696 0.84214866 1.3022394 3.3428628 3.2560208 0.06820016 -1.380892 1.6552267 0.3469242 0.20198096 -2.4084868 1.5145202 1.3869202 0.29416645 0.63008124 -0.9459024 0.3703755 -0.5256185 -0.1829773 2.388291 2.1706085 -1.3911169 1.0971209 0.6379139 1.1661296 1.8231614 0.9363708 1.3336675 -2.173726 -0.4234587 0.13086037 -0.7661408 -0.6653527 4.0631967 -1.3544872 -0.95697427 0.07211725 2.0028286 1.371536 -1.5719924 -0.27254635 3.980987 -2.5444214 -1.0748936 0.8933793 -2.6211493 -3.3120346 4.0927367 2.471598 2.032683 -2.4125328 -3.2762527 -0.92114 2.7624474 2.7667887 -2.902577 0.5223098 -0.8446342 4.860697 -1.616242 0.27210534 -0.45802343 -0.37641686 2.5986516 -1.6669757 1.9668725 -0.14123607 -1.3681327 -0.60945755 -1.6121119 2.1203642 -3.1412637 -4.077326 -2.4259958 3.3575203 0.7404809 -2.213648 -2.5169575 -1.9366608 4.1078997 -1.5116572 -1.16835 0.26372492 1.0126876 3.383447 -3.7885435 -0.53040063 1.047282 2.4431121 0.9272136 0.73934615 -0.07481968 -3.1576629 -2.1205287 3.3005314 -5.1615953 5.034005 1.3043332 -1.1465338 3.093612 1.6355789 0.5029002 -6.1369224 3.9389277 5.4458504 1.5653511 2.212538 0.9226843 3.5554152 3.9028058 -2.112588 -0.8578874 -0.18874764 2.346396 2.8587446 -2.0742252 -2.30419 3.7107813 -1.8126692 1.934977 -0.5578439 1.386355 -2.9344733 0.44431382 0.71388435 -0.29371756 4.163012 1.8866799 3.2891302 -2.938452 -5.2063847 -0.5217094 -3.6001184 -0.5915422 -2.1768208 -2.8610969 5.7909527 2.453037 -2.5544264 -0.42773157 -0.6900984 1.182336 2.0390887 -0.12912872 0.73769724 -0.49752477 1.2266126 3.8369849 -0.38710546 1.3543077 0.4825564 0.7895489 -2.0305495 0.886089 2.7098994 -1.7920889 -0.88191247 -0.5044449 0.9612725 0.75728273 3.019523 2.3093526 2.667318 -2.7499917 -1.4770287 1.1333021 2.6606052 0.019444793 0.53481525 1.1173667 0.76236963 0.4215359 2.0542405 2.6459742 1.1225834 1.7146119 0.6365833 1.1118066 -0.4146968 3.4345243 0.9857104 0.5030434 -1.0516316 -0.5728084 2.8110912 1.8467327 -0.64521295 -2.1036468 -0.56587404 0.43741354 2.4991446 -0.97273886 -1.4556526 0.73962 -2.0619662 -2.0770893 -0.31442744 0.09576306 -0.96716297 0.19373378 0.18120804 0.7176186 0.5656216 -0.8679251 0.27149925 2.2931364 1.1250728 1.0183537 -0.6375213 -1.3403852 0.11104879 -1.8741615 -2.1195323 1.0924416 -1.7885509 -1.5112784 1.1012392 1.566454 -1.5898263 -0.5526818 2.0876527 0.4649635 -0.072636545 0.41804925 -0.09388506 2.6086187 2.365488 -4.5033317 0.6159504 -0.128088 -3.762774 -0.98020726 -1.7858411 0.42341864 -2.8563778 -1.3406395 0.2503134 -0.16898976 2.8168883 0.30944854 -0.7679137 -0.0035098195 0.41684163 1.5791728 3.6328843 -1.1307309 -1.0058104 -2.3974562 -1.2400577 -1.2291306 -4.2119694 -1.9148022 -2.3645146 0.32835 0.7875685 -3.2169743 -0.9609164 -1.6645327 2.6034727 -0.71594536 1.5044663 -2.4098718 5.906488 -0.8747687 -0.09707557 -4.375266 0.646967 -1.7698581 1.2596474 2.8139646	Methyl 4-hydroxypiperidine-3-carboxylate is a piperidinecarboxylate ester that is the methyl ester of 4-hydroxypiperidine-3-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester and a secondary alcohol.
49792065	-1.3138021 10.378535 6.662789 0.8567916 2.1851957 -26.737997 2.1244757 -0.14503819 17.035795 4.7594004 -1.3858172 -7.0287037 -12.177089 10.1406555 6.922416 -3.976907 6.3468957 -9.837033 -32.631172 14.998893 -7.069713 -18.850832 -14.840909 -7.119727 -13.523657 3.5783515 1.8733274 7.6367474 1.8303107 -7.686302 2.4180777 -1.2600412 4.4582767 11.132735 22.952326 -0.48623866 -6.2374353 13.524267 2.705715 -0.82280415 -15.820488 4.9727154 -2.3346012 2.2511318 -3.493861 0.35583884 -0.8347667 7.660644 -0.77891713 26.795652 8.780939 -4.002091 12.365379 0.75261354 19.64949 0.79853964 -5.0561657 10.965834 -4.816118 -2.0203702 4.5736613 -9.892215 -0.32457158 7.9033585 -6.3727717 -1.4493029 4.5689673 5.3448415 -1.1150228 -10.974254 1.2977991 6.1553288 -10.480732 7.43486 1.7343278 -7.4830256 -20.755415 15.983226 -3.364566 3.0189838 -10.358896 -9.143961 -5.6461554 2.6188962 5.9933786 -1.5911865 12.700857 4.075347 9.508767 -5.8913918 -1.2636529 -1.0935748 0.05946073 2.5954564 -1.4633062 -7.622284 11.549748 3.7998967 0.4354033 -4.3933973 11.500652 -0.4017424 -17.523558 -0.28795266 12.283317 6.6514573 1.1226552 2.1280513 2.918007 5.312505 -8.240591 8.343584 6.3267274 -3.7085967 19.49314 -11.76131 -6.9739966 4.6756783 14.484892 9.575239 13.475646 4.0870333 -16.549534 -4.991831 7.2814026 -27.035053 19.788197 9.821349 -15.847167 10.337609 -0.5329847 4.196267 -13.677685 19.863499 28.681934 6.9016113 8.607862 -2.8693492 17.515818 17.506151 -10.752793 0.6910789 5.436172 4.925489 29.548487 -8.505715 -10.655082 20.914621 -16.453522 3.5449016 13.537276 5.079202 -11.935579 3.8824117 -1.6536422 10.327762 22.78304 13.301781 24.953331 -5.4758725 -22.886688 1.7033819 -10.622072 -1.1498605 8.305186 -3.050663 37.838524 9.44213 -11.74364 0.21950883 10.667731 13.927148 10.580717 -4.9843884 -4.11366 2.2200155 16.663332 14.311982 -3.0618567 -0.89792967 -14.430622 3.694249 -13.432441 -0.6609468 2.643594 -4.585709 5.253246 -11.958664 3.4489331 -2.6556327 8.521273 6.915406 2.3348353 9.199761 1.4009693 10.563214 1.1533147 1.157666 2.62141 2.778725 0.6802852 -1.8791239 7.154467 17.000164 8.002 -2.1829638 -4.8775697 -0.18041888 -1.7348628 10.797873 3.1623914 -3.776126 -11.330739 -6.053954 -7.919787 11.239739 -2.3957043 0.58144385 6.9104652 -9.681684 -3.7051508 -2.8713818 0.12907735 12.168196 -5.1651716 -13.186475 -13.5163 2.1110308 7.3386755 4.7535853 0.92285615 3.2946255 5.339112 2.472008 -3.815578 1.2670733 16.662308 -0.44037163 -18.223125 -8.352285 -5.250923 -4.086571 -1.4311773 -1.8026175 12.078316 3.50174 1.9570055 -10.437094 -2.5829241 -2.4046938 3.6698077 4.788524 -8.2353115 6.7882485 9.782484 12.569283 -0.56724745 -20.402712 -10.412839 4.394849 -10.480638 -7.8212833 3.9882338 -0.9113521 2.9438608 -6.902873 9.91688 5.472983 10.88115 -1.3210893 0.9061178 2.1579015 1.184173 -0.4539848 20.549055 20.155024 -0.6028546 -9.343359 9.449128 8.470598 2.6815836 -5.5258603 1.3905648 -0.3916757 12.687817 -11.5627 -7.9611864 -6.6551185 16.167131 4.792924 4.4353538 -6.720175 23.137735 -1.0020396 7.3211694 -17.297245 -3.0494015 -5.101237 9.430118 5.7839756	Beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf is an arabinotetraose in which the four arabinofuranose residues are in a beta(1->2), alpha(1->5) and alpha(1->5) linear sequence (with alpha-configuration at the reducing end). Corresponds to part of the lipoarabinomannam from Mycobacterium leprae and M. tuberculosis. It has a role as an epitope.
3080879	0.082411006 5.6324844 -3.9108157 -2.7912052 1.8091413 -4.8019853 -0.7988478 3.6424809 -3.9757104 2.9206555 -0.7811346 -6.9303637 0.22228199 -3.475512 -4.368437 -4.730554 -0.80875766 2.7004395 -7.80683 3.1499372 -5.63225 -6.259323 -3.4708767 -7.835342 -2.9852514 8.336445 1.7753787 2.1324747 -3.9932225 -6.8351355 -0.9683134 -2.8220458 1.8309869 8.738365 6.0022645 2.22439 -6.5770755 5.6827106 -2.7030065 5.266578 -1.4426981 -2.331119 -1.1311774 -0.28404632 -10.275413 0.011382818 -2.0638022 4.285887 -2.356984 3.6492777 2.881049 1.2692082 3.8957376 4.3253856 2.4440954 -2.1131752 3.411299 -1.280978 -0.65004176 -3.2805367 0.28016537 -4.104966 4.3477817 7.4633675 -2.4264114 0.8057464 2.8051553 5.4402075 -1.4482211 -2.0730135 -0.0005338937 5.887462 -8.3736315 -2.644756 -0.48768377 -4.4321437 -4.8530836 3.2472527 3.541665 5.8128614 -4.077444 -6.089087 -1.3859673 8.434791 3.86844 0.16630554 3.7466142 3.7761383 8.569464 -4.6134815 -1.7645168 3.0900652 0.09382039 4.0122466 -4.2170663 3.06067 0.81148845 -2.1605685 -0.23309147 2.629836 4.2442746 -0.8176984 -5.7822933 -1.7543502 3.0813859 -0.41542807 1.2915058 -1.1058449 -0.8520055 9.757029 -4.717419 -0.88416564 -8.246206 -0.45161003 5.0308533 -2.309696 4.147872 1.325777 2.2023325 8.414209 6.348886 -1.3669486 -8.885987 -1.213679 5.8660946 -11.74683 11.919949 5.9013443 1.3807833 8.431459 10.964466 -4.612543 -4.9796724 6.6665316 11.003539 -2.6083207 2.703623 1.5452626 10.847896 3.4149933 -2.806591 -1.5049303 2.2345402 6.730527 9.861686 -6.2425604 -4.7608027 10.003775 -7.7272234 1.4774851 3.37885 0.47244945 -6.508946 0.90960914 -3.6642375 -1.1936016 10.740218 5.835443 9.038224 -7.088448 -8.206045 0.33420032 -9.235525 -4.21912 4.3118925 -4.2908983 10.142121 7.034443 -4.446385 -0.0791152 -2.7398803 4.9838905 3.6425247 -0.20675324 -0.06629694 -3.53535 9.496917 8.956039 -7.7875514 -7.022322 2.1583862 -0.49390817 -5.214115 -1.5259255 7.4613013 0.39238113 -0.6184162 1.0522822 6.2655315 3.3385987 8.972745 9.808376 1.0311965 -2.0583138 -4.231096 2.7575822 3.4282527 6.081516 1.977864 -1.1868782 -4.541177 -6.418712 4.751358 5.801615 0.7357277 -2.81796 2.5897856 0.10391539 0.81533647 2.0987368 3.0090258 2.214872 4.187535 -3.9591875 5.4029493 3.1044097 -4.874887 -1.8085365 1.9757868 -1.4241886 2.2241726 -0.72097707 -3.8081648 1.682311 -13.895529 -2.222764 -3.9967973 -1.215005 -6.5919766 3.0046284 -0.97099227 2.1668491 -4.9446135 -3.7951636 1.2422974 2.220529 8.132973 -0.2249366 1.0525682 -1.0569476 3.8376257 -3.5071614 -1.356401 -0.6292359 0.21249248 -2.766594 2.6865826 -1.8264344 -1.2558343 3.830989 10.217623 1.9457111 -4.718218 4.6170053 -1.5442002 3.945392 9.0356655 -7.9003415 -2.1439888 -4.5951705 -0.80902505 -7.5495 -5.1045995 -0.4838969 1.9954822 -1.1862401 3.5323448 1.9859924 8.949325 -1.3653382 -5.2766004 0.51343775 2.6760914 3.6134892 3.305051 1.164106 -0.9149612 -2.1522038 -0.19108778 -4.997234 -5.274557 -3.294992 -1.7162465 -0.066133365 8.058083 -2.7290254 -0.79249316 2.7678812 6.7434745 -0.1421778 7.6192875 -4.6411557 6.7808766 0.24908225 0.9636124 -9.2832985 5.757436 0.110875964 4.476089 4.4533343	Biocytinamide is an amino acid amide formed by amidation of the carboxy function of biocytin: a fluorogenic reagent for specific C-terminal labelling of peptides and proteins by carboxypeptidase Y catalyzed transpeptidation reactions. It derives from a biocytin.
134160286	-0.5252187 8.78748 4.166105 -4.175569 2.9681678 -21.703007 1.3389815 1.7657326 6.713736 5.2635517 -0.47218886 -8.174715 -7.518338 3.0639217 3.2982054 -3.9097703 2.8725164 -3.5753675 -22.900837 10.657064 -8.84549 -13.73252 -9.826655 -15.860325 -8.723182 9.524584 2.7435634 11.029566 -3.8501148 -6.071138 -0.93318915 -2.410957 3.5882747 13.658052 18.33217 5.3841124 -7.9019074 17.566238 1.290492 6.5602865 -10.677465 -2.896895 -0.08240521 2.375793 -9.035426 -1.7320564 -1.2682207 4.939059 -2.929488 21.124258 9.990765 -0.053027883 10.7039995 3.7794967 16.126692 -2.4548926 -2.0387597 6.8153324 -0.33245403 -3.3997421 0.22788268 -13.613006 0.98373765 13.124483 -3.985998 1.0554415 2.025946 3.4995232 -1.3859266 -5.758066 2.1728075 4.225668 -9.716951 5.682573 -1.9152637 -6.258244 -15.37346 12.549217 -1.9293551 3.9978886 -12.69255 -8.429058 -3.3276963 7.140716 6.7675433 -4.000287 4.4831176 5.0829587 11.488439 -5.656569 -0.62099135 3.1461406 1.579475 4.6328444 -1.8268938 -7.490926 6.501827 0.39429045 2.798714 2.2652118 9.504634 3.1478407 -11.541801 0.2202209 2.505869 6.251305 -0.7267429 1.2006826 2.4514744 10.022869 -9.290233 6.695505 -2.4759672 -1.600572 10.221516 -9.798681 -2.9968362 6.8734555 11.794602 13.417361 13.230257 5.2710996 -13.338623 -5.067123 6.4910593 -24.26815 19.865517 11.060939 -12.275161 9.708068 7.143244 -2.2286966 -9.875001 15.918672 21.754498 3.5905197 6.3068867 1.2951096 21.090998 11.287687 -9.825155 1.2797834 4.1538906 7.486146 26.022121 -15.241536 -10.616903 19.926329 -14.442189 3.6782823 10.701014 2.3386478 -7.236286 3.4292274 -4.7406025 8.752603 16.887417 12.15607 23.012764 -6.453393 -22.696646 2.6690524 -8.627909 -5.7429147 8.846814 -2.5400639 27.903961 13.586867 -11.452045 3.3860726 8.143841 12.590017 5.9756737 -2.021475 -2.2968497 -0.82816654 20.161833 12.546881 -11.690472 -8.734727 -6.180479 1.3246644 -13.416239 -0.92222655 6.301364 2.0134661 -0.4787917 -8.397143 5.5254316 4.205135 10.614347 11.305847 1.4254098 3.9805927 -2.6113286 6.299865 2.1112719 6.078435 6.352832 0.003198348 -6.83953 -2.7317207 6.730195 15.093258 2.4751582 -5.0934286 -1.0085697 1.3776243 0.13655 6.2732596 -2.1777635 -2.6676037 -3.3839383 -9.311721 0.23299907 7.7376304 -8.5038395 -1.4674008 8.701171 -5.724463 -3.903093 2.2111022 -5.2200284 9.855966 -15.421391 -7.341204 -10.575746 2.6008537 -0.21512194 7.222745 0.98208225 5.5743093 -2.3879263 -1.7809399 -1.8970269 3.0374994 16.98286 0.94136304 -12.289869 -3.296826 -1.7857937 -3.793092 -0.017314434 -2.8847237 7.556631 1.5469564 5.141188 -9.080142 -5.623184 0.31362036 8.316343 1.7114421 -5.49405 6.3624983 5.9877334 6.455299 6.378108 -19.221882 -8.290962 0.5036079 -4.597925 -8.30676 -0.20394334 -3.5380247 5.669584 -3.8079536 10.080559 -0.2802897 12.5357895 -2.9882429 -4.940723 -0.66185117 5.676822 5.6962852 13.926898 17.82741 -4.3161397 -9.629597 7.516535 0.7714188 -1.9345229 -4.942094 0.8714372 -2.6173193 12.893271 -4.0192695 -3.4379146 -2.8039985 14.202326 6.0379863 10.431994 -4.301471 16.63658 -1.8103423 5.6093116 -16.213623 1.7076542 -5.752454 10.658147 4.925271	6,6'-dithiodi[1-(alpha-D-galacturonosyloxy)hexane] is an oligosaccharide derivative consisting of two alpha-D-galacturonosyloxy monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.
3035791	0.65013117 2.5738072 -2.171412 0.7499367 -1.5518823 -2.1429362 0.9226108 -0.15812078 -0.48885542 0.7434786 -0.901577 -0.71147966 0.81624985 -0.59090805 -1.0434833 -0.3625191 0.46985394 1.2589403 -1.1200981 2.983277 -1.6382873 -0.6828415 -1.4043013 -1.7006549 -1.8655238 1.1061532 -0.16825357 -0.84141874 -0.8878135 -1.1319323 -0.6929597 1.2808684 1.2039177 3.8205237 2.1670291 0.65224385 -1.2997447 -0.4973308 0.32268777 0.43696034 -0.4604202 1.3247043 0.037099347 0.96618396 -1.6385788 0.5986697 1.0360246 0.31007797 -1.1724744 -0.8160556 0.9445896 -0.5670857 0.34264973 1.371358 0.23462906 0.90942067 0.318057 0.031790696 -1.021996 -0.4485016 0.40666112 -0.19083396 0.677177 2.8868191 -2.7521732 0.55402476 0.23724492 2.457785 -0.5413547 -1.2799883 0.035158042 3.3000095 -3.615714 -3.1165798 0.22840466 -2.728062 -3.8780591 1.1804885 2.551658 2.4353266 0.45231372 -2.5681787 0.1634852 3.7146554 0.98688114 -0.2052354 0.8980322 0.9804823 2.109344 -1.3405105 -0.8921611 -1.0423481 -1.5117016 2.3592932 -2.3300385 1.9688612 0.48095402 -1.542 -0.6694335 -0.6825494 1.5319589 -3.1876245 -2.2057617 -0.39232302 2.9508138 -0.40069845 -0.65645576 -1.4798586 -1.6007451 3.8587644 -0.840696 -1.1467608 -1.8572216 -0.99379057 1.1837208 -1.1843151 1.2690232 0.56234217 0.22248426 2.3087401 1.0325248 -1.347166 -2.372778 -1.141456 3.35061 -3.4796534 5.3329687 1.1811588 0.028419733 3.2649062 1.7778695 -1.1402522 -3.6940684 2.373105 5.171533 -0.78866446 1.8335202 -0.34962127 2.8225665 2.1899867 -0.93222106 -0.14210096 1.5352527 1.9686743 3.3345098 -0.31562248 -2.2290895 3.5102787 -1.6873862 1.1110616 0.70636857 -0.015807785 -2.126027 -0.28206274 -0.09084962 -1.2689986 3.3853903 0.75539565 1.8557203 -3.381555 -1.9965916 -0.5127718 -4.7009773 1.4738553 -0.36259967 -2.4956846 5.5871277 2.886992 -1.2186066 -1.343267 -1.2233796 0.6689562 2.4134743 -0.28299332 0.49663344 -0.81810606 2.6572978 3.4535391 -1.1834501 1.2779524 0.27567732 -0.30763203 -2.0182433 -0.6529012 1.6869903 -1.4259713 -0.65007377 0.37739798 1.1453111 -1.1486953 5.253005 1.786079 1.652716 -1.0179505 -1.0160459 0.65426946 2.4217865 0.8123845 0.00047895685 -0.71656746 0.9756727 -1.5943766 2.3874457 2.2470438 0.4566165 0.65620697 1.3400846 -0.92999756 0.0712882 1.3869703 2.0242212 1.6343144 1.7895705 0.877681 4.305921 2.5437338 -1.0345172 -0.49641654 -0.39694855 0.16549447 2.2439845 -3.0256605 -0.6685023 -0.8279084 -3.0965953 -1.9943298 -0.23846442 -0.43179452 -0.9594249 -0.53401995 0.51443183 1.5060945 -0.10121521 -0.027793488 0.34297928 0.8923592 -0.39113837 0.3525959 0.063885204 -0.10922299 1.9440932 -3.2522242 -1.4341754 0.24942635 -1.8156171 -1.8577789 1.3159328 -0.08958394 -1.0358622 0.6711206 3.2255719 1.260926 -0.47265172 1.4194381 -0.02897504 2.1733332 2.5064385 -2.2765758 0.2613787 -1.6232227 -1.7310361 -1.4443253 -3.4805164 0.5370248 -2.0547822 -1.4546921 1.4637356 1.0766282 3.3048515 0.8977933 -0.907111 1.3262409 0.8424616 2.104505 1.4971485 -1.8948532 0.8937019 0.5003939 -1.6758167 -2.0003667 -1.4582951 -1.8464257 -0.93468124 0.5655365 1.3065621 -2.349619 -0.5277635 1.2297168 1.6097289 0.14170684 2.2636013 -3.7621558 2.4144673 -0.6884857 -0.3238336 -2.782053 0.29129413 -0.3742056 2.2690601 -0.37679732	Raphanusamic acid is a thiazolidinemonocarboxylic acid that is 2-thioxo-1,3-thiazolidine with the carboxy group located at position 4 (the R-enantiomer). It has a role as an Arabidopsis thaliana metabolite, a mouse metabolite and a xenobiotic metabolite.
16019973	2.9600885 3.5042064 1.6011121 -7.8766513 1.6546425 -5.173399 -2.1350267 6.7237844 -5.8319464 3.5123754 4.845789 -9.678678 0.22023559 -3.9182186 -2.851937 -5.207215 -2.7338994 4.6077533 -7.9432235 -0.6867331 -7.1499705 -4.7486553 -0.6569697 -14.022298 -2.2030075 8.489872 1.4958128 7.9480352 -5.899822 -5.9296417 0.0095844865 -6.016684 -0.8427899 6.673924 6.320371 5.97224 -5.00323 14.25332 -3.0939841 9.0385475 -3.2455025 -9.533782 -0.110767886 -1.6638001 -10.509462 0.42669788 -3.267394 3.23799 -0.9297417 6.829085 7.117679 3.7440836 5.9414983 6.3383937 5.0643754 -6.988344 3.1391428 -1.9294792 0.6228335 -2.803492 -1.6455746 -11.616421 1.8430802 12.301324 6.766505 0.48399273 -0.4727776 -2.2303653 3.139079 -2.1364336 0.2847557 -1.3515223 -5.0020866 5.742079 -3.4374597 0.39989614 -0.39259183 5.132999 1.0338893 1.3950121 -7.4091043 -3.026997 0.75286174 6.2603374 2.4604063 -1.2624482 3.8788788 4.360032 11.242318 -4.722174 2.1083996 7.4162836 4.6846013 -1.4597813 0.66184914 -0.40699714 0.78713584 -0.57848984 4.754419 7.5206227 5.76009 4.8458567 -5.534952 -1.9020207 -9.042999 5.642611 0.8561579 2.1028647 3.4202068 9.337349 -5.0950804 5.5853624 -8.502246 -1.2974861 1.7222618 -1.4970043 -0.40029907 3.5602095 6.321402 9.534298 12.062643 3.9566479 -7.81614 -1.0121471 2.3105159 -13.046295 6.5102453 10.830927 0.6740753 4.83929 12.236648 -7.3510184 -4.3481073 3.7579346 6.285875 -2.9148614 4.6085935 2.8557975 14.509949 -2.1274307 -7.340641 1.0404108 0.4171828 6.33416 11.073153 -15.05235 -4.5213547 10.128604 -7.1844974 2.2514393 2.8912175 -0.2354863 -7.5793715 2.7828152 -5.1496353 3.2670364 6.9636564 10.328704 13.820882 0.2558786 -10.413125 2.655577 -5.431632 -8.257323 7.60843 0.007522948 5.906311 8.760404 -4.912693 7.641131 3.5213718 9.035306 -1.5814525 0.8786123 -2.4272332 -1.2485586 13.371904 5.765605 -12.0973835 -14.921625 2.6664186 1.4141052 -5.2618666 2.053529 7.552359 4.554622 -2.975256 1.4571419 5.9100432 10.2760315 3.0495272 13.608771 -4.2475166 -0.2787886 -2.2186632 1.82272 0.8750081 7.322529 4.8672295 0.86306936 -7.6360903 -1.0184187 3.751207 4.5903115 1.7826389 -8.7806635 1.0762706 0.5855648 0.78615034 1.5864604 -4.0327396 -0.9023701 4.729897 -9.332626 0.5418714 -1.8831245 -8.448386 -2.624648 8.421602 -4.0177374 -3.3388484 5.581078 -5.0311155 5.1051564 -19.338226 1.5182769 -4.4666324 0.98632354 -7.5578203 7.6131725 -0.6804676 2.0103874 -6.2222443 -5.174039 2.0985932 0.066001266 12.012135 -0.0015057027 -3.7828913 1.5389376 -0.26213908 -3.2834704 3.0570421 -2.9315073 5.0026636 3.0219305 2.3249986 -2.0959983 -4.7038794 6.786232 7.019288 -0.60608447 -1.6285498 3.386144 0.44950128 -2.8408697 7.0609818 -7.426491 -6.8554096 -4.4494233 2.2422044 -6.175158 0.07934286 -4.284944 5.5854106 1.0247219 0.5593847 -7.3636737 8.41981 -3.588767 -5.215714 -3.849854 2.3753562 3.4429357 1.6348305 10.229469 -3.2388854 -4.2913594 6.066217 -4.7065144 -6.2601376 -1.2893847 -2.9065056 -3.3399758 9.356428 3.4446497 1.4116756 -0.6351785 6.398984 4.855169 9.54682 3.3534393 6.438483 -0.92886406 2.3380513 -9.345055 5.5625687 -0.22969735 5.351433 5.9444404	13-hydroxydocosanoate is the conjugate base of 13-hydroxydocosanoic acid. It is a hydroxy monocarboxylic acid anion and a hydroxy fatty acid anion. It derives from a behenate. It is a conjugate base of a 13-hydroxydocosanoic acid.
4693933	-0.24897069 1.9222827 -0.042761974 -2.5694718 0.66582614 -4.6372905 -2.0472028 2.4048598 -2.6118605 1.5403492 2.4566495 -3.190676 1.1710055 2.4508002 1.2882992 -1.7663513 0.7874492 0.45581934 -3.5741365 1.6369444 -3.508108 -2.682378 -0.61327004 -4.754542 1.4133093 0.41955703 0.47732437 3.4173732 -1.5575128 -2.450684 -1.9008019 -2.5797594 1.7105311 1.4154077 -0.3392341 2.0924003 1.1105227 1.9009311 -0.13191323 2.4956658 -2.205181 0.23761213 2.177962 -1.7469604 -1.7509224 -0.6830796 3.3237047 -1.3643916 -1.0826039 2.1502538 3.6602046 0.99892426 2.1215484 2.7388554 -0.5158307 0.14098468 -1.0893185 -3.3864274 -1.7563493 0.3815568 -1.0149 -0.7687216 -0.8742741 0.24393961 -0.59666395 0.6929772 -0.090394795 -0.58837783 -0.21108663 1.0626037 1.0430167 1.4050024 -0.84803355 0.24643768 -1.910484 -1.6429331 -2.2133842 1.9338682 1.9435147 2.535284 0.999651 -3.266357 -0.06684255 -0.635169 0.030499816 -0.6070257 0.1889952 0.7379858 1.9444304 -0.90145546 -0.57189745 -1.8362882 -0.7193753 0.55914134 -0.16885853 0.6178239 0.3815029 -0.05277539 -3.7669551 -0.60970646 -0.050211802 -2.2615025 -3.3547957 -2.3156478 1.1936758 0.41997945 -0.1405207 -2.663859 1.2231495 0.7047821 -2.0389237 -1.8953071 -2.7746892 -0.9387548 2.9957407 -1.7448239 3.6999 -0.62210596 0.70304793 2.5395257 1.6638949 -0.8349653 -2.9677231 -1.4084972 2.9946795 -3.0804226 1.4959937 4.058222 0.65648407 0.35001698 2.9546964 0.15417606 -3.27114 0.31466478 2.6777472 2.008165 -0.6562314 -2.0910468 3.259258 1.1856358 -0.894322 0.010733113 -0.26710632 2.9474487 5.5298367 -3.9978857 -0.121698275 1.0188686 -2.617298 1.4637234 4.2351227 -2.0660446 -5.7356095 -0.13654275 -1.436143 0.624242 2.811112 0.60556054 0.9227948 -2.8506532 -2.4789157 0.116415314 -1.0203701 -2.4597852 2.6757085 -2.631052 5.315949 1.6320109 -1.7148973 -0.9676977 -0.10240254 0.4703154 3.4767776 0.09622534 1.5240299 -1.6047802 2.7382085 0.15460855 -2.2888684 -0.7798181 5.0554156 -0.51492655 -3.4520526 -0.28781188 2.3612995 -0.18726018 -3.3745608 1.1302035 -0.9656409 1.4553392 4.7340617 0.383622 0.020822272 -0.6737542 -3.9944093 0.08129273 1.9591657 0.83260965 -0.41528338 -1.6309849 -1.7589824 -4.648179 1.0756137 2.073698 -0.16151395 -0.42570198 0.76419055 -0.19388619 3.2552285 2.2638 -0.77954 2.3303978 0.8192495 -0.2884102 2.6883304 0.0307516 -3.1125681 -0.27777815 0.39339054 -1.5507016 0.8696556 -3.3923843 -3.6521013 0.13720775 -4.399894 0.23896435 3.2176414 -0.46459067 -1.6248366 -1.7446536 1.0142577 4.026256 -0.18083563 -1.2698169 -0.74510103 0.16158606 0.18852049 -0.2939957 0.49198374 -0.20470807 1.3021458 -1.4113868 -1.5166084 -0.11955987 0.912782 -2.3929029 1.0608816 0.74814063 -2.118037 0.88642275 2.0527585 3.178375 -0.28871286 0.1516322 -2.1185544 -0.16298836 2.553705 -2.2512035 -0.28263286 -3.611409 0.48840797 -2.5806096 -1.7878802 1.190083 -3.353183 -0.10669994 -0.69254607 0.20410684 1.0759468 1.5028728 -0.0038964152 0.33692452 1.7541692 5.2947297 4.5454435 -1.9174765 2.0841935 2.148394 -1.1306725 -0.25807613 -3.575262 -3.4524286 -2.4107826 1.9510708 2.6455357 -1.7213682 2.7930114 -0.35455316 3.083762 -0.41284347 3.745019 0.7544097 3.1124132 -1.293485 0.087133914 -2.595057 1.2105755 -0.4256363 2.0859716 2.1319952	4-hydroxyphenylacetate is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxyphenylacetic acid. It has a role as a human metabolite, a fungal metabolite and a plant metabolite. It derives from an acetate. It is a conjugate base of a 4-hydroxyphenylacetic acid.
122198214	-2.0277178 1.6122276 -1.0153899 -3.1097765 1.1555045 -6.720254 -2.2013798 2.6081252 -0.31560764 1.2778603 5.630943 -3.951645 0.2820247 3.6509342 4.362026 -3.027939 0.70603824 -1.1881897 -7.8027253 4.311218 -4.7401905 -4.5703216 -0.7838768 -4.7805877 0.5410401 -1.9935848 1.3139514 4.652949 -4.097871 -2.3396566 -1.4871202 -1.6255172 1.2432272 3.7933993 0.24600203 3.7415795 -0.21769398 3.5592618 0.22455698 -0.8564328 -0.9981289 1.9021474 1.0574913 -1.273039 -1.1365265 -1.0835807 5.228131 -2.3691125 -1.4099172 5.9146595 4.8836093 0.8535803 4.0453696 3.7268682 -0.48720726 1.2017574 -3.5800338 -0.40674898 -2.884496 -1.5014057 0.7181902 -0.19824283 -0.75009763 -0.34891045 -3.5398097 1.913972 1.9357829 0.16485873 0.24646728 1.9261038 2.8137944 -0.48516607 -2.1968396 0.62598735 -3.7477329 -2.6031349 -6.3465247 4.9332457 5.2459135 5.5160117 -0.13235785 -3.627481 -1.7667361 0.8589072 0.6887492 -2.0680337 -2.1582112 0.31095117 5.723233 -0.4298054 -1.39555 -2.3728204 -2.3649445 3.1050086 0.7120814 0.8881574 5.0490494 -1.6583313 -3.69644 1.2098558 -1.221154 -1.7557389 -5.4342585 -0.47482997 1.2589952 0.032716714 -2.14687 -5.065614 1.3437184 1.5207697 -6.77923 -1.614039 -1.6063219 -0.8813673 3.9092724 -1.7292567 2.0112503 1.442317 0.026745189 6.33334 3.5498307 -0.9272787 -3.4684987 -3.7761216 5.7639165 -4.445038 6.1732965 2.7790976 -1.3283302 1.8482313 2.6339498 -0.028357804 -4.621909 3.0431998 3.9273262 2.2805736 0.5548677 -3.5927775 4.3009796 4.636675 -2.9156673 -1.0545603 -1.3878491 1.5500791 8.250466 -4.869393 -2.023709 2.671254 -2.9108346 -0.025306672 5.098449 -2.7062082 -4.584433 -0.20533633 0.16067038 0.6571119 3.5201383 -0.14010654 1.8770765 -2.9324718 -3.1573617 -0.044833414 -3.820231 -0.011821508 4.0324826 -3.3161435 6.1379285 2.6112137 -4.6046705 -2.452701 2.3000548 1.9918624 4.5708046 -0.85820746 0.9554997 -1.5133939 5.4111013 4.1279454 -2.7680414 -0.557656 2.5547318 2.3377678 -4.5216637 0.55557644 1.7786796 0.928791 -3.249744 2.1839604 -0.2883419 1.3642523 4.8088665 1.3324062 2.0487812 0.7134482 -3.5286298 -2.362318 3.7042418 0.038024895 -0.6461265 -1.4415576 -1.8180583 -7.132968 3.4547539 3.8428335 -0.4380079 1.2458354 -0.36183643 0.32685518 3.2648628 3.8474102 -2.9606886 2.681517 -1.0517608 0.6609091 2.897741 0.86232156 -1.9979218 0.041762196 -1.1462224 -1.086185 0.2796869 -2.0426097 -6.0150356 0.16817889 -3.1175907 -0.9781514 3.809848 0.9466737 0.92670596 -0.66713536 0.31213403 6.789113 0.34257713 -1.5689979 -1.2185289 0.5497243 0.25962752 -0.038415913 -2.256173 -1.7904272 2.0752547 -1.7466851 -1.1988738 -1.497306 0.10178341 -0.43669996 3.9745169 -1.4243745 -2.3846526 1.0464318 0.29498076 4.319443 3.3146288 0.10907371 -4.799561 -0.6261611 1.9318215 -3.8472664 1.5306537 -2.7917366 0.35979813 -3.6558409 -1.1411909 1.8365062 -3.4113944 -1.2209136 -0.839681 3.5957525 1.443296 2.7124026 1.8426557 -2.1977246 1.3170305 8.38124 7.119019 -2.2894483 2.4601107 1.8006257 3.508644 -0.25062162 -6.5556793 -3.7358942 -3.1915038 4.4267554 6.39407 -4.364445 3.9861426 -0.78537655 5.620898 0.53927934 5.358054 -1.3950586 5.808246 -1.9401224 0.6505739 -4.2107725 -0.042636186 -0.3927149 3.4678094 2.35818	4-(acetylamino)-3-hydroxyphenyl sulfate is a phenyl sulfate oxoanion that is the conjugate base of 4-(acetylamino)-3-hydroxyphenyl hydrogen sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a 4-(acetylamino)-3-hydroxyphenyl hydrogen sulfate.
70698121	0.24748781 2.8648503 -3.7265224 -2.3684325 -1.5513501 -6.158317 -4.863867 1.7721363 0.36433506 2.2199214 8.617459 -8.862705 0.2680469 13.155258 6.832074 0.8295862 9.054099 1.3648422 -11.77281 4.365168 -2.1406384 -8.510842 -2.522739 -4.1588826 0.3452511 0.22567298 -1.4741321 12.231622 -0.67558193 -3.4244726 2.0876698 -2.794613 4.3192377 6.61315 3.5371208 2.1760242 0.6970054 2.9806254 -1.2994099 -4.465139 -4.3078747 2.4475384 4.642191 -7.723476 2.1965125 -4.320023 7.300522 -4.219396 1.5368987 7.2787747 5.615983 -2.9901655 4.1798506 4.026317 -1.660593 6.106123 -8.448472 -1.1913505 -2.835751 -0.9003308 -1.0227548 -3.405954 -4.0820885 5.4866786 -0.98033136 -3.9630067 3.693793 4.3160977 -1.4846289 3.335822 1.2117829 -1.5442557 -1.0373465 -0.49040467 0.8017329 -6.2333045 -6.511237 12.513468 9.880982 6.7982435 1.2295507 -3.8971393 -0.040846497 2.651763 0.63236636 -3.8411348 0.38321313 -6.18243 12.365396 -5.0322676 0.68585694 -5.4995794 -2.782823 -1.0572498 -0.69492525 4.2358685 0.63031566 2.419373 -5.9203873 -1.7104775 1.8375723 -12.161381 -9.801631 -1.7707664 7.9196815 3.9656758 -2.6260808 -5.8631287 0.9444219 1.1822331 -5.176681 -0.7225903 -0.5588393 -2.147188 9.856846 -5.6785464 1.0723772 -3.2691202 4.2425246 9.259318 3.7048469 1.848299 -4.8667397 -2.1475189 10.197447 -9.804941 6.9133887 5.4973874 -4.3984737 5.034434 1.1383986 1.1173687 -10.410074 -0.29915535 12.037152 7.8382187 0.9195441 -1.1211102 5.14164 8.9645405 -3.6646397 -1.8477046 -1.2231972 5.214608 6.6714535 -6.603324 -3.784777 1.4303823 -8.077693 -0.14137048 4.1094327 -3.26962 -15.006669 2.9522202 -2.0887487 0.8824457 7.068427 0.71464753 -0.7012095 -7.9107285 -3.504224 0.9467093 -2.3169327 -4.4926705 3.0220308 -2.1876175 12.065816 5.504307 -4.058433 -7.990083 -1.4765654 3.7428298 5.949129 -2.5743196 -1.3771116 -2.2585464 1.2289802 2.6838367 -3.4715421 6.123334 1.8164902 -0.8016865 -10.782701 -3.8148644 4.019101 -2.1926277 -6.1179476 3.0642736 0.049782455 2.7851522 5.318307 -0.06217414 1.1560042 -0.06352247 -5.357958 -0.81970084 6.6134696 -4.0138707 -0.7600295 -0.43704355 3.4789746 -6.736327 3.379692 5.9289293 0.56588495 -0.20614046 0.44767633 -3.3407722 4.1813245 2.5522377 -0.87265444 5.541471 -0.5711706 -4.514063 4.7830534 1.4999511 0.8352489 1.9294041 -2.196694 -1.3771135 5.448011 -9.545445 -6.3300476 -1.9345996 -5.0521226 -4.9255495 5.280133 -3.2369993 1.9680921 -3.7182422 5.450213 7.101102 4.9768624 -2.1378462 -2.567253 1.5380025 -2.396545 1.5401101 -1.5803596 -6.759178 -1.0426304 -6.691129 -7.736023 1.5554199 -0.9157985 -3.294898 3.5745876 2.0215108 -3.2358592 -1.203892 2.6303298 8.525217 2.3166234 2.3087497 -3.8271532 0.9338723 4.670656 -6.5459795 0.68290675 -5.9603505 -2.5199542 -5.1916018 -6.1916428 2.9668229 -10.000009 -1.9844186 0.033283398 1.0692068 2.4836166 4.5159197 3.9525752 -4.780153 -0.35630023 13.201645 9.760045 -4.063631 3.9331567 7.239633 -0.90624255 -3.0215445 -13.840549 -7.111525 -5.1904798 7.354157 5.255694 -7.1466355 -1.3898072 -0.33410963 10.126327 3.1980834 1.5805805 0.520499 9.832586 -0.2592758 0.85067683 -7.877403 4.299183 -4.3802624 2.6086848 5.831709	Glyasperin F is a member of the class of 7-hydroxyisoflavones that consists of 2,3,3',4'-tetrahydro-2'H,4H-3,8'-bichromen-4-one substituted by hydroxy groups at positions 5, 5' and 7 and methyl groups at positions 2' and 2'. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite.
72193734	5.059267 20.846207 3.7965758 -7.113098 6.2627497 -26.830984 -1.8107461 16.689013 5.9432197 13.293227 14.181149 -15.227692 -1.0598221 7.2763195 5.258706 -9.104332 8.874865 -0.6184644 -34.74162 15.509716 -19.883015 -20.151487 -19.771868 -18.52104 -16.0973 8.057334 5.395776 18.923004 -8.152297 -16.061277 -1.4546516 -1.3982629 4.9402165 17.648531 18.811605 9.47994 3.7256935 21.742968 0.84205097 6.138126 -13.956432 1.7345979 -4.6884823 -8.21751 -21.98401 0.4497942 7.049837 0.8626684 -3.357549 11.53811 21.187143 0.19076622 12.828518 13.207586 19.346731 -4.818286 2.6329958 -1.0364466 -7.524989 -13.437766 4.6699386 -13.806578 12.13829 17.805244 -6.8888526 -0.7713868 6.5682926 2.5943344 6.8820124 4.400771 2.2581878 9.753887 -22.215752 9.764839 -1.233953 1.4000992 -20.007738 9.484159 6.0685635 7.691356 -9.427962 -12.132538 -1.5893888 10.243772 3.231113 -3.5001416 11.128855 8.252182 16.971416 -11.096207 -4.9906144 -0.47368187 8.515725 5.9486847 -6.2676964 -0.7355085 15.346204 -4.105673 5.1779575 2.734516 10.780415 8.459269 -13.708963 -3.7443175 -2.6788983 -2.5681114 0.20036454 -0.9900746 7.9083962 23.373758 -18.051876 -3.997702 -14.238221 -2.5572 13.460608 -2.9995527 -1.8796365 3.3703754 12.454909 15.375163 18.004198 -1.1090107 -26.521063 -1.8078097 11.373298 -23.081541 30.550802 16.753263 -4.6530113 21.503998 14.714878 0.5165615 -19.432482 20.660921 29.041557 0.43244058 7.663191 0.7756273 31.83243 17.421646 -2.0410824 -5.2904058 4.295799 18.886478 29.655523 -26.463154 -8.448622 27.606018 -25.003862 5.1226377 17.236286 0.2036262 -25.685923 4.164575 -8.243643 6.9830713 22.734442 22.4922 27.398733 -13.203437 -18.383371 1.6198475 -22.88734 -11.114747 8.929532 -12.831472 33.009644 13.43336 -17.582537 -1.1318542 7.2574124 12.608597 14.1446905 -5.904265 1.2505535 -6.290037 28.197292 11.417983 -4.1629 -5.937352 3.5357203 -4.126461 -9.49543 -0.8021053 17.736002 3.2145684 -4.0885153 -4.0344462 2.7498035 -0.106170714 18.438267 13.706578 4.5145493 -5.767336 -6.330083 7.9761734 4.8394194 -1.4491254 -1.8766155 -3.0733206 -11.5810585 -10.740276 13.33081 17.657417 2.3282177 1.6832645 3.2621367 -2.674451 12.491328 14.366952 4.816275 5.1180997 1.1170244 1.3975648 3.5504084 11.788335 -8.686858 6.4678254 15.095314 -1.4376833 -4.053017 -5.449633 -10.545311 10.678806 -19.56557 -9.157953 -6.5614247 4.5357995 -0.36916012 -1.3005706 0.5006315 12.749522 -9.63915 -6.8004885 -0.94125605 2.649741 20.01057 -3.8242059 -5.669533 -5.5136185 6.5320497 0.48563144 -2.7385468 -4.866418 12.551478 -4.33277 1.5071162 -9.027852 -5.1533685 -1.0365498 17.253855 8.459633 3.545823 0.77623075 -3.0606706 7.755846 7.0429745 -21.527235 -6.044367 -4.5474753 -2.751177 -12.907094 -4.1909566 -2.8856206 6.383071 -3.543102 9.455466 1.6200387 9.636839 -8.804862 -1.7106786 6.8434205 15.560469 -0.035191074 22.577322 7.8050585 -5.4593067 -14.354779 -1.4007584 1.6044738 -0.56603074 -5.0916786 -6.545433 -0.6293587 13.090356 -10.426787 0.7552423 -6.8390727 11.225305 -5.7684383 17.537254 -5.395487 16.250002 -6.2773023 2.6479287 -19.46525 -0.56607854 7.8621936 9.391928 9.463014	3-oxooctanedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxooctanedioic acid. It is a conjugate acid of a 3-oxooctanedioyl-CoA(5-).
10826328	0.6527604 5.109133 -2.8934274 -5.0675745 3.4325426 -8.125679 -7.4813857 3.7917812 -7.8632574 6.2282963 8.525491 -9.368749 4.1805935 -0.60508925 1.9923531 -3.903322 2.077371 -0.17590809 -10.89288 3.8736637 -4.1862206 -2.5856967 -1.3017532 -9.425524 -0.55973494 1.5914061 2.5412335 7.934901 -5.5740542 -5.7886257 -1.2990744 -1.4091543 0.62180424 4.4761496 3.007821 2.4313138 -1.1486111 4.5126214 1.616166 3.877335 -3.7538006 -0.42970178 -1.1381861 -1.9478194 -5.0672174 -1.9184667 2.0359027 -2.2032833 -3.3333979 3.5905478 4.9417896 2.3671415 0.7930593 2.5969791 0.10460347 -1.674795 -3.0073826 -1.6157484 -1.6464819 -2.4054918 -0.08477232 -1.2526385 1.8857478 2.4456675 -0.37828225 2.6376762 1.4931607 1.2435213 -1.1199485 0.42143 3.8758626 1.9334514 -5.7889037 2.0922885 -3.1081738 -3.102385 -4.9930797 3.9188855 4.8472605 7.9508324 -2.7676945 -4.7818217 -4.5129094 4.580027 0.7188463 -2.4653876 -1.4599935 -0.0412032 7.6517315 -2.666984 -0.62863153 -0.9620513 -0.4770333 2.5615666 -0.8666848 -2.0773323 0.016154662 -3.593441 -3.8497243 3.347509 2.635924 0.20428875 -5.207236 -1.2973924 2.1369703 1.0861615 1.7484396 -3.015933 1.4126506 3.241378 -4.6720257 -0.3473719 -5.8081803 -1.524855 5.9218254 -3.7214644 2.9701302 2.2008116 0.2760704 6.676922 3.427425 -1.9446127 -2.9680681 -1.2897713 4.158887 -6.8551717 5.017804 7.790728 0.74113715 3.2175088 6.650332 -2.570449 -4.2866316 2.9460006 3.062041 -1.5058187 -1.717084 -2.6994624 6.8467574 3.1089675 -0.77953553 -0.8407707 2.1648984 3.709836 8.739884 -8.592334 -3.7922328 6.3147907 -7.367871 0.32518753 5.5775204 -1.7521595 -4.008753 1.8569881 -1.5867518 0.61550474 3.6952252 3.658938 5.2634478 -4.8692927 -5.0960197 -0.5157861 -1.1974117 -3.962605 7.7708507 -1.964833 8.377587 5.397305 -3.1892982 -2.4936776 -2.297805 3.57614 2.9186554 0.71837014 1.5029463 -2.460577 6.8688006 1.2899609 -7.8332505 -5.5265107 5.899435 -2.115228 -6.342843 -2.1944928 4.61745 2.1117651 -4.67603 -1.9303677 0.8226238 3.1760566 8.674702 3.767776 0.5671504 -0.3900294 -5.505665 2.7223227 5.794803 1.0517609 3.0859501 -0.70225394 -2.4124596 -7.811542 1.7975183 3.5240197 -0.078071594 -3.0260398 1.6224314 0.13459437 5.650451 1.9103236 -2.2832906 5.002217 4.096635 -3.525655 4.108067 1.4320312 -3.068851 -0.97584015 1.7457024 -1.4921563 1.0500474 -1.8042865 -6.104982 1.092281 -8.349389 3.6079693 0.27212897 -2.4199178 -3.5565095 1.7359147 -0.7762989 4.798309 -2.8370938 -2.6899772 -1.9346542 2.0505548 1.3747504 -1.1446629 0.2246628 -1.9834573 1.487931 -1.2476181 -0.008429572 -0.17918299 0.06595205 -1.0835413 1.8033526 -0.9481504 -1.3051602 5.523321 4.635118 2.4147298 -0.6384553 2.8176503 -2.3117688 1.2901984 4.4918213 -5.7104125 -1.0812337 -4.888536 1.627419 -5.8462954 -4.4198666 -1.4563122 -1.6006225 0.5977903 1.8701049 3.608796 3.401716 0.67300785 -3.8793511 -1.34746 2.414529 4.8813634 2.2126865 -0.4101203 0.84488535 3.5755184 2.4212568 0.08816059 -5.5036187 -4.714585 -2.244459 1.4431342 4.7178726 -1.3565603 3.8162973 -0.40353367 2.840096 0.31342095 3.473369 -0.6357629 2.699634 0.39149755 1.8808968 -4.8039527 3.8752546 1.2376529 3.2199192 4.644946	(Z)-p-coumaroylagmatine is a p-coumaroylagmatine in which the double bond of the coumaroyl component has Z-geochemistry. It derives from a cis-4-coumaric acid. It is a conjugate acid of a (Z)-p-coumaroylagmatine(1+).
6326975	1.0608125 1.7693028 -0.47869524 0.6806358 -2.1500392 -0.35581464 0.4821363 0.99928546 -0.8566446 2.0042844 2.9563174 -1.7576342 2.1980305 -0.03715621 -0.25373828 -2.2699487 0.45779747 -0.06040913 -2.6268845 1.7300851 -1.297491 -0.46871877 -2.451108 0.10287242 -2.4995534 -0.22943734 -1.5515491 0.82728726 -1.7396873 -2.408404 -1.688052 -0.62496793 -0.46659693 2.7085073 1.9811733 0.54055315 -0.07390304 1.0706205 2.2715364 1.3611721 -0.61244154 -0.3355037 -0.41992322 -0.31216305 -2.0169976 0.8416957 1.3703041 -1.4666977 -3.8021045 -2.8435802 3.9953358 -0.645385 0.7624372 1.8255267 1.8986706 1.2376606 -0.26572418 -0.46251944 -0.86865777 -0.4103949 1.5513535 -0.8064111 -0.15724853 1.766088 -1.2997243 2.4442868 0.59051776 0.4673153 -0.07923199 1.3117496 0.6515709 0.22408299 -2.580966 0.16631341 -0.13247961 -0.41978693 -0.5572382 -0.8815346 1.5510329 1.4754269 -0.32586852 -1.1941259 0.009696282 2.4528017 -1.0201632 -0.9124832 0.58992034 1.5045834 1.6162472 0.26537448 -0.7620062 -0.12502164 -0.0905575 1.1020746 -2.488156 0.4047035 3.6921022 -2.1814666 0.06436506 0.4231145 1.6137968 0.64369476 -1.0940609 0.77240765 -1.6224552 -0.8375787 1.1268895 -0.01331915 0.14412154 3.3683028 -1.6217326 0.5222215 -1.1885647 0.41929904 -1.8960886 3.505489 -1.5900836 -1.6036494 1.0484977 -0.03642118 0.56514144 -1.6841608 -2.1916847 -1.0774944 0.02479216 -1.2598213 3.500068 0.5934194 1.1491871 1.9209728 1.4806042 -1.4119279 -0.9744007 0.5918348 0.6812872 -1.0874875 3.1889644 0.53280526 1.5166422 -0.05126661 1.0664765 0.8332715 0.57951415 0.5123444 1.2649769 -0.8627761 -1.6708609 2.5934334 0.43972087 -1.338909 -0.35480762 -0.82316583 -1.3633873 -0.91649944 0.55576503 0.61096174 0.24245441 0.9728203 1.0886886 0.31714392 0.20920771 0.85001034 -3.1328502 1.122835 0.90450305 -1.6909809 2.193882 1.9334072 -1.8900875 -0.006436454 1.2769613 0.21955684 0.59820664 0.25485528 1.1393365 0.06886471 3.1774945 0.33927685 0.68448037 0.35796303 -1.2845128 1.2853794 -0.012452275 -1.2311043 -0.347358 0.8907937 -2.6301317 1.4033424 1.0973849 -0.600081 2.846067 2.2915187 1.5676024 -0.74721915 0.34554958 1.4086671 2.3458838 -0.08661884 0.5268206 -0.16515939 -2.4492323 -1.1738492 1.6899753 2.7072341 -0.15681984 -0.07948077 0.7141502 -0.7831452 1.6369662 1.855024 -0.99777156 1.8765497 2.403636 1.1574924 2.2138476 -0.14270642 -2.0008686 0.62920487 2.1195848 1.460367 0.4515462 -1.6204159 -0.5686077 1.030519 -2.923908 -1.3111601 0.6131692 -1.6401315 -0.07002222 -0.34512898 0.9111781 2.5732648 0.46358377 -0.55166036 1.7450786 1.828352 0.4430285 -0.74438834 -0.14476913 -0.622709 0.7988545 -0.5676297 -0.36320686 -0.24720366 -1.9019991 -1.97154 1.9320477 0.2291576 -1.9706597 -0.16424894 0.8937867 0.7274347 2.0247078 1.0863155 0.94756615 1.0506676 0.08286577 -0.35271734 0.14772797 -0.9720879 1.3527105 0.21323761 -1.8754305 -0.34965596 1.6640451 -1.8717005 0.9157953 0.3973702 1.9487207 -0.2781071 0.07173096 1.5319939 2.1151032 0.75466883 0.82250655 -0.9068371 1.1156313 0.8762312 0.06948961 -1.1662062 0.46824604 -1.2166481 -2.918428 -0.4668782 2.7410538 0.24706987 -0.2646645 0.27843866 -0.68260896 1.3273495 3.2575436 -0.14451306 0.5517603 -1.6163156 1.7781574 0.027101489 -0.8260005 2.3260777 0.89524853 -0.857006	Diphosphonate(2-) is a divalent inorganic anion obtained by removal of both protons from diphosphonic acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a diphosphonate(1-).
53262738	1.3080168 7.0501213 -5.4346194 -0.34984362 -6.9233336 -9.546876 -7.1930413 -2.1793654 2.5207443 10.053719 6.978542 -7.8323307 -3.1247063 15.024869 3.704589 1.1991726 9.685779 -2.5911164 -15.529379 8.0123825 -10.479094 -13.640204 -10.331047 -0.14939171 -8.910741 3.6392994 -0.6134506 17.362808 0.68229973 -8.080006 2.6780276 -1.5817425 -2.0207908 7.3836575 12.531517 0.9295587 -2.7840338 4.429292 -7.2497473 -0.7306576 -5.52624 4.8557205 9.469598 -4.885433 -1.3075122 -8.013659 4.270847 -2.2116451 -2.55224 8.94089 9.269965 -4.5542192 8.220938 -0.44846478 3.4481592 6.6133523 0.6158788 6.4946413 -2.677556 0.1054755 7.484991 -7.440302 -3.4987664 9.965646 -4.159105 -2.4141004 7.575896 8.874969 2.8716133 -4.1405673 -6.6594677 3.0606008 -8.1785965 -1.1211482 5.8216457 -7.28188 -4.321579 11.983663 5.12123 7.2323995 -3.8320198 -2.0279064 0.31337395 8.031447 4.1347475 -9.706054 7.4025717 -5.5162797 16.19241 -6.457372 2.751887 -3.2648776 -2.56651 1.3054891 -4.791269 8.53765 -0.24895439 3.1793652 -3.8345954 -3.5133705 0.7619307 -11.521152 -11.141022 -0.28076732 9.495688 3.7284565 -6.6261735 -7.731913 -6.978113 8.469844 -10.850886 -0.5513028 2.1417665 -1.3211899 10.193145 -5.781407 -1.4800448 -0.18686247 7.5744534 6.9216185 3.1453044 2.9556713 -5.9566336 -3.017185 10.18884 -13.809884 13.478474 7.027932 -7.0387535 11.016262 6.741017 3.4375496 -11.65829 2.5547144 12.903635 2.9902575 6.685237 4.505822 8.921701 10.056961 -6.0471435 0.03730662 -1.5169588 6.147039 3.0382686 -5.4160147 -5.459656 5.2588944 -6.41517 -2.2740474 -2.5526428 -4.0211396 -12.051867 4.169653 4.124649 -4.3219776 9.585636 3.7476282 5.839804 -6.4738374 -6.2366524 3.0067472 -7.5098815 -4.588816 -6.7524714 -2.9251525 12.055399 2.9983244 -8.128431 -4.008626 -0.07205069 6.8552957 3.4993572 2.044526 -3.9214084 -5.919262 2.0707698 10.634554 -3.6298542 2.9928832 -2.9885976 7.105758 -10.411316 -2.4138541 5.6364403 -1.2648542 -4.1319184 4.282609 5.064812 3.790472 7.7148147 6.5503654 6.175708 -4.6899433 3.351471 0.5124579 9.427353 1.4842558 1.8930633 3.9324284 3.508658 -2.3386207 6.2602377 9.728538 5.139444 7.520333 3.0752857 -3.0783038 2.2353601 4.5245757 1.2389572 -0.15351215 -2.7598972 -5.6242013 1.9660429 4.333993 0.17992744 -2.3399427 -2.8418424 -0.9147399 5.587582 -10.63516 -3.8449955 1.2390082 -1.8030872 -7.838641 -2.4252477 1.3928635 -0.21806087 4.4754114 1.1420877 2.7510264 6.8595853 -3.1463132 2.9899452 1.2777022 3.690444 0.47211826 -2.044386 -11.212572 -7.4055243 -2.9075437 -6.0269656 3.053925 -3.7906852 -2.553179 0.9687758 3.652257 -4.2041063 -8.02659 6.557958 2.7401774 -2.727031 6.6045756 -0.72602475 7.8481503 7.2318926 -3.5791245 0.8195652 2.868044 -7.6426053 1.5160648 -6.766015 1.8485634 -7.698399 -3.5109887 2.2121096 -3.5213964 5.7791414 0.061220814 0.17747018 -3.9650254 -6.4685607 5.453299 10.829774 -1.6953214 -0.62818754 -0.5111995 -0.7144929 -6.4873505 -11.859915 -3.717177 0.58373845 7.4147587 4.0309587 -7.771436 -13.688595 0.15192258 11.239427 4.4320045 0.18074426 -3.6341043 15.260826 -2.7226624 -3.9028645 -13.038503 2.2717555 -5.155036 -0.928754 7.202532	Paraminabeolide D is a withanolide that is 23,26-epoxyergosta-1,4-diene substituted by a hydroxy group at position 22 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a coral metabolite. It is a gamma-lactone, an ergostanoid, a withanolide, a secondary alcohol and a 3-oxo-Delta(1),Delta(4)-steroid.
44263365	6.256255 7.4095984 -1.216573 -1.6283216 -3.6070518 -12.92981 -3.5027292 -1.4020224 7.4317336 8.045874 5.0809407 -6.36652 -6.235934 11.593008 2.5265293 0.07107659 12.932772 -4.390539 -15.3609915 10.297942 -8.268506 -12.102918 -11.829542 -2.3882039 -11.216695 3.0931852 1.0497601 15.79916 0.24818468 -5.800014 1.9667621 3.2157228 1.0732611 9.262026 16.662668 -0.7732699 -2.4726355 6.89706 -2.4473143 0.45987102 -10.395528 4.6371202 10.205766 -0.11068587 -1.275112 -2.1881604 2.971747 -0.43715528 -3.858624 11.9863405 7.1828732 -5.171786 7.2438188 -0.8780086 7.194493 8.465446 -1.7255852 9.602517 -3.1539032 0.46399575 7.058274 -8.191071 -3.1638935 10.977975 -6.861207 -2.1579647 3.3776727 6.4146156 2.7669923 -6.0185246 -4.677929 4.0083194 -6.7159305 0.06191787 5.4213114 -9.105102 -8.903943 13.768287 4.399052 5.954505 -6.5759354 -6.1375165 -3.0638103 9.242832 4.530881 -8.23573 5.775003 -2.896383 13.012017 -7.029373 4.869279 -3.0441053 -5.3914084 4.3895926 -3.9390965 2.3598905 0.56753075 1.4505854 -3.3621023 -3.6387396 3.5144541 -10.773352 -13.165274 1.2426213 10.703814 6.3456254 -8.433295 -8.4941435 -6.2794113 8.986488 -10.535365 5.079585 8.528997 -0.8438822 12.218302 -9.938422 -1.3332584 1.5834496 9.273485 10.154593 5.705181 4.404883 -7.575281 -5.9242463 9.682564 -16.76669 15.440592 6.300177 -9.8832 10.528251 2.2059453 2.8594868 -12.759202 7.723862 16.63191 4.672579 8.848901 3.2864234 12.448477 12.3962 -7.9387527 -0.08079377 2.8053386 6.3121767 7.1902633 -5.3173833 -9.203924 11.408184 -7.6844654 1.1921954 0.067944646 0.19360289 -6.8535004 2.3589385 4.742514 0.52528 12.241169 5.6945953 11.9160385 -5.790981 -14.479471 2.273578 -9.837995 -2.9359562 -9.621104 -4.5196047 20.14875 4.7685313 -8.041722 -3.7214718 1.8451769 6.5634274 4.5866375 0.3874426 -4.136048 -1.5178481 2.9161196 11.408195 -3.1132503 4.1852665 -6.182829 6.2596135 -11.7856865 -0.43839493 5.6349893 -1.5924788 0.4173849 -4.6752157 3.1294467 1.7669679 10.001411 7.756122 6.624787 -3.349928 1.8761747 4.9213195 7.1630807 0.5646975 2.5411484 3.6878219 3.8920782 0.9801568 7.471409 12.106874 6.857965 6.6463532 2.457882 0.98641145 1.0763636 9.134387 0.48275077 -2.6081846 -7.8466015 -6.5041513 1.7547448 5.8980546 0.35609517 -6.1094007 -0.37992606 -0.5145429 4.3554215 -7.0719047 -4.3601894 3.7875369 1.0835308 -10.994135 -6.5105925 1.3460506 1.424166 6.6185713 -1.1232631 -0.3320983 6.0220847 1.0764172 0.09347052 4.874527 7.1497054 1.3855255 -5.0393834 -9.375884 -7.440658 -4.350791 -5.9443774 2.32855 -3.083189 -0.9147396 0.9599831 3.1823611 -3.100639 -6.6002707 3.9182098 1.8143632 -4.5947285 5.0961595 2.3780773 11.489072 6.05641 -10.43411 -0.3163091 3.1991284 -9.326969 0.26383317 -3.4232745 0.041627586 -6.2223396 -6.44405 4.052266 -1.1858182 9.177597 -0.27595693 -1.7337394 -0.85590565 -2.7129467 7.5146303 12.663972 3.7833288 -2.8015769 -5.5710564 -1.3529208 -5.00967 -8.579929 -6.550973 2.2740552 0.7358521 2.6383321 -11.106367 -13.663276 -3.8663385 14.368762 5.503159 3.766919 -5.572529 17.179781 -0.05102261 -2.3212485 -15.16835 0.9959157 -6.3884706 4.6490707 6.212329	5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a single beta-D-glucuronic acid residue attached at position 17. It has a role as a human urinary metabolite. It is a steroid glucosiduronic acid and a 3-oxo-5alpha-steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide)(1-).
71728355	-1.1561599 10.308147 -1.6923811 -4.2192254 1.027124 -20.90706 -5.525817 3.8602614 4.1500573 3.478072 9.474187 -11.501119 -1.5071045 16.140848 10.420784 -0.014199361 10.170301 -0.91548055 -25.131886 10.946365 -6.551936 -14.760496 -3.617203 -10.633184 -1.9906582 0.77866477 1.0413862 14.952923 -2.9504795 -5.442197 0.33112824 -2.653678 7.723661 9.874669 7.511211 3.8074684 0.32220593 6.937218 0.7830896 -3.4734662 -8.293608 5.754952 -0.13695124 -9.267003 1.4730278 -5.0321207 10.249858 -3.120558 1.3768207 17.230074 11.6918545 -0.8700824 8.109484 5.3169484 4.459289 3.8497434 -11.708325 -1.937223 -5.4134164 -1.2591045 -1.4686973 -5.7537794 -4.3493786 4.6732535 -3.2656996 -2.5435987 3.9088762 4.9593673 -2.1832356 3.1742835 5.1449842 1.6239134 -3.6495085 4.313419 -1.8342237 -9.09108 -17.368517 17.846785 10.488581 10.4755 -0.73414874 -10.084541 -2.0886424 0.020169316 2.1644359 -3.8750818 1.8954035 -3.6300607 16.231337 -7.1211815 -1.7339773 -9.103897 -2.1892 3.0532548 1.740988 0.43397358 6.6037483 1.6410993 -7.627538 -2.0913637 3.728801 -11.685812 -16.663467 -3.1953936 11.750687 4.013026 -2.3029544 -6.8264155 3.2021985 0.098468214 -7.629985 -1.6853554 -1.5375091 -1.5519747 16.794483 -9.739431 0.58199275 -1.3176916 7.5462575 12.094599 9.077256 0.34790868 -12.424873 -5.912909 14.313785 -17.719221 13.706341 10.601936 -9.907414 7.065362 3.0512288 3.1433952 -15.751266 5.1254816 23.268707 11.283159 0.01777333 -5.7135997 9.939144 16.440868 -7.1616693 -2.206735 -0.55077434 7.7978806 21.5856 -12.2046 -6.3300686 6.802308 -14.198177 3.7673125 16.33861 -2.9321775 -23.190037 4.9387755 -4.7144675 6.119485 16.205475 4.576594 5.82335 -13.135539 -11.352232 1.5151222 -5.0515924 -5.1631775 11.385171 -5.806792 27.742584 9.254117 -8.867922 -8.827945 1.4134089 6.5123835 12.410619 -3.8373742 0.8782875 -1.5366217 9.48783 6.154215 -6.312374 6.6749325 1.7349243 -1.8614169 -18.548153 -5.0419793 5.7985907 -4.406082 -6.0581346 -0.15847929 -0.697458 1.9652512 9.037265 0.78325236 3.0613992 3.5698762 -10.252542 1.6913035 8.666665 -2.3436086 -1.5951325 -1.0987015 2.026108 -14.032062 5.9610004 10.508262 2.0536158 -0.48683012 -2.7719977 -2.2591004 7.0381207 6.56428 -0.56808347 7.0736046 -2.6830294 -4.701248 3.288022 5.0351224 -2.4613333 3.7909017 2.2251387 -7.453151 4.1964083 -11.993628 -8.453634 2.2333286 -9.869655 -6.8493724 3.557418 -2.186804 3.9928946 -4.813814 7.6602654 12.276745 5.8640165 -2.0855942 -7.400707 0.72275615 1.5010741 1.0272028 -4.6243386 -8.134863 -1.1880744 -9.470744 -8.521219 0.390009 5.084773 -2.8349118 4.0496387 -2.8374128 -3.2657466 0.83771396 4.8694706 12.347102 0.43958688 3.4005075 -3.0920885 3.7503395 3.9786077 -14.526552 -1.7533388 -4.9974737 -4.5407085 -9.353957 -6.2989902 3.3989992 -10.665825 -1.7878051 2.3684833 2.7538438 4.5400057 5.661584 5.3335967 -3.5101612 1.1498331 15.277201 18.029507 2.2182841 5.360742 3.5736527 4.768741 1.9961419 -13.578576 -11.760113 -6.826918 8.839754 11.872066 -11.781954 1.5188291 -4.3381085 15.906527 3.435924 1.8649913 -1.0369184 17.96222 -1.6420684 4.4880347 -13.1489 5.030061 -7.242922 6.5690002 8.744034	Prunin 6''-O-gallate is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 4', and a (6''-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. It has a role as a metabolite. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a gallate ester, a dihydroxyflavanone and a member of 4'-hydroxyflavanones.
122198188	2.7752426 14.071739 -4.138179 -8.686648 -11.664447 -19.79321 -11.841645 1.9370694 9.088285 11.2198305 13.029216 -4.312041 -1.079154 12.581138 5.5800686 -5.126303 18.14628 -2.2917542 -28.178833 7.8494244 -0.33389 -21.867813 -14.631393 -1.8186971 -12.541145 -8.069301 1.3081416 23.378223 1.3081795 -15.335504 4.9229803 -7.0027475 -2.1770594 10.219381 18.578133 0.5057614 1.4980853 14.815192 1.829838 -4.168646 -7.002461 18.334246 10.651763 -14.866617 -3.550532 -14.985658 2.9666696 0.7983332 -1.5571232 15.800507 19.687828 -8.683057 11.682493 5.872547 10.385522 5.2343836 -11.358309 1.808911 -9.139422 0.64351934 9.477205 -8.14965 -3.6028721 21.876608 -12.669159 6.229816 13.450109 2.547709 8.438189 1.119755 -7.2275834 5.924263 -15.905525 3.984529 1.3471788 -1.9226351 -23.196703 21.59219 8.253601 17.155973 -10.683314 -5.0618043 2.039502 13.700115 0.8628311 -10.977446 7.4879227 -6.883768 24.925589 -7.9838524 -2.8207958 -3.8358293 -5.119136 6.138119 -8.384696 2.8586946 10.561799 5.0067616 -3.7759078 -9.957556 3.48656 -16.793505 -17.561222 -5.9374976 9.808373 6.618931 -3.3932152 -21.897812 -2.8131003 11.06576 -7.46524 0.3649783 -4.655587 -5.830618 22.879173 -10.0496235 0.9413769 7.539354 11.041394 15.634658 2.1638198 0.47251886 -4.4847317 -4.1641345 15.571971 -27.552717 24.887808 13.162164 -2.2007782 18.629581 8.00092 6.6915793 -23.979984 19.339539 28.21639 9.676406 1.5038489 -2.1250353 20.272179 23.036203 -5.006978 -4.553226 -7.2151856 5.971746 16.060946 -22.915161 -7.477153 11.718267 -17.845028 -4.2071066 3.5925796 1.185832 -25.183704 7.282319 7.4008055 -2.3221478 16.104391 8.64634 18.725796 -16.117254 -19.941664 3.6112835 -8.105124 -10.131901 -3.5691051 -4.0365725 33.08666 16.536018 -26.579056 -4.163023 8.588 16.60352 8.809271 8.622379 -8.522101 -8.5491295 9.525482 19.893393 -8.034601 -1.0388802 -0.95992845 0.10937277 -22.901709 -1.022282 1.151916 -2.3231993 -13.897266 8.869372 1.5965447 0.34514052 15.619884 6.087146 5.126459 -0.49531865 6.7572956 -5.3249607 20.517921 0.17932962 0.54901487 7.7146835 -3.6005259 -8.62457 4.506094 22.110271 4.8855276 5.89359 11.031723 2.6511083 11.946663 13.253556 1.5057037 -2.6007743 -1.6277695 -14.161478 4.057988 10.440072 -1.1534803 -0.4553553 5.4361596 6.1938176 4.701149 -9.04163 -13.241951 4.5265203 -8.490776 -5.0319886 0.43607688 5.2373614 7.347807 5.8217783 7.6265774 9.688426 4.730999 -3.6764429 -1.6668913 7.358865 3.4185522 -0.087559864 -11.555863 -11.828782 -3.4597445 0.64677584 -12.897063 2.5405567 -1.6042819 -9.631717 2.916341 3.577522 -10.830297 -9.026124 8.804109 6.8908515 -3.7597775 0.17701367 -3.7119896 8.505822 0.9719769 -9.710115 2.8146334 0.50974596 -8.957719 -4.8698015 -3.2971196 -1.4650283 -11.663784 -3.3855276 -7.2729306 4.369031 7.7798495 -0.8031826 1.6752158 -9.413323 2.7907908 19.430038 17.631834 -4.5290775 -3.0626197 0.9767554 -2.1406565 0.37096372 -24.332972 -7.1797533 -5.5777655 13.437659 4.8362403 -12.095179 -3.9029853 -7.1955905 15.800903 4.203683 12.134741 -2.5110092 26.642235 -0.6792485 -1.1677005 -27.804049 2.7475877 -5.886803 4.146674 16.514969	Wilforgine is a dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C41H47NO19 originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a member of furans, a macrocyclic lactone, an organic heteropentacyclic compound and a pyridine alkaloid.
6992101	0.66266394 0.7835854 1.5409982 -2.5444899 0.085785866 -2.1773446 -0.87378407 2.337845 -1.0620973 1.7298698 2.1976788 -1.7023326 -0.0009403229 -1.6239781 -1.3312656 -2.5357332 -1.2327397 0.870234 -1.6843188 -0.16325058 -3.084148 -1.791071 -2.3241782 -3.409162 -0.18153661 2.5890145 0.8755228 1.836426 -1.3201436 -2.0710642 -1.1344604 -3.600977 0.027543645 1.8963885 1.7349234 1.0114897 -0.6730343 3.8315876 0.29778108 2.9397733 -1.4371642 -3.6240857 -0.031395894 -0.3848288 -2.892637 1.010886 0.099825695 0.9145849 -1.3655446 1.8542043 3.2550213 0.06448852 2.7969754 2.45156 1.6277043 -1.5083336 1.3650086 -1.145467 -0.7792438 -0.19418547 0.60033727 -1.8522304 0.41486523 1.9180325 0.5663676 0.38451883 0.27485585 -0.8028058 1.7938944 -0.8873321 0.5935199 1.1419488 -1.7439544 -0.14511019 -1.8593087 -0.41588333 -1.2341037 0.47897086 -0.17766102 1.300135 -1.6671495 -2.462047 -0.33886248 1.1923978 0.5456921 -0.5885607 1.1146163 2.6414254 1.2294629 0.50850534 0.05316496 2.5607464 0.31882972 0.09620149 -1.7323881 -0.1409012 0.6077974 0.12160494 0.36543703 0.26401746 1.2151796 0.87158895 -1.5965692 -1.410485 -2.3603387 0.583881 0.73884743 -1.454853 1.4961225 1.656232 -1.5820066 0.1364055 -2.1613574 0.699129 1.6057531 0.024100795 0.93099487 -0.68053246 1.6111025 1.6069577 3.9636183 -0.2556253 -2.6665134 -1.036626 0.15006655 -3.5986304 2.180337 2.592475 0.8095208 0.96982425 2.830608 -1.2862872 -0.93477964 0.67169124 1.2196015 0.30263898 1.571284 -0.023678824 5.1215305 -0.040825993 -1.2115549 0.21715121 0.90969574 2.9890063 3.05231 -3.3630126 0.03616371 3.0959451 -1.7706604 1.0465317 0.9010427 1.1632556 -3.1383648 -0.9407243 -0.32257885 0.82449555 3.1214314 2.2606263 3.6095674 0.2193521 -3.9492383 1.1428888 -1.2195517 -2.4451802 1.9581627 -2.2528903 1.3821334 2.0536518 -2.6912384 2.9546657 1.3137987 2.0288572 -0.12518409 -0.182145 0.2810432 -0.9740449 3.4161751 1.5008843 -1.5953064 -4.1568017 2.1137934 0.57614833 -1.1444741 0.6104438 1.5255791 0.11781948 -1.326955 0.8396613 1.4453423 2.9015868 2.4267333 4.7425184 -1.330435 0.18812642 -3.1359668 0.84551406 0.045663595 2.321111 1.5239245 0.02177681 -3.689679 -0.23413333 1.4691216 2.4412847 -0.5101153 -1.774218 0.7121721 1.0519838 0.5801188 1.584948 -1.5679253 -0.18903549 0.50803125 -2.3753738 0.51559675 -1.2557186 -2.8192391 -1.3899883 2.287536 -0.2304889 -0.12097181 1.6927866 -1.6457524 1.9808533 -4.209517 -0.4801651 -0.44708338 0.29650763 -2.68801 1.2561058 -0.9210497 0.73823476 -2.034147 -0.9825636 1.3580081 0.05829023 3.7322912 -0.46283633 -0.08386925 1.5543894 1.5241809 0.17461854 -0.041631505 -1.0664939 1.4921529 -0.98389 -0.3867636 1.0810504 -1.8656543 1.7278999 2.6027446 0.12747109 -0.5481604 0.9762559 0.40441656 -0.6358396 1.9672362 -3.3458257 -0.35074568 -1.5278323 1.6126721 -1.6033038 0.7605529 -1.0888516 1.1311077 0.65364206 -0.021377504 -1.0681412 2.897879 -0.6029505 -2.0347044 0.8470372 2.6116881 1.6835558 1.5061662 1.0768359 0.6611848 -1.115675 -0.83202827 -0.9086699 -1.111721 -0.6113736 -1.7660742 -1.8050518 3.2185774 -0.0955098 0.16220327 -0.25570577 1.9683977 0.68569976 4.314645 0.9027016 1.6726264 -0.9039441 0.36827138 -2.8413591 0.31775004 -0.3004512 2.6387298 1.275408	5-aminopentanoic acid zwitterion is zwitterionic form of 5-aminopentanoic acid having an anionic carboxy group and a protonated amino group. It is a tautomer of a 5-aminopentanoic acid.
16655349	6.0539947 17.260393 9.080143 -3.8075807 -6.2214794 -37.28836 -3.4435673 -3.379684 25.7721 16.237087 9.41588 -18.389463 -19.590607 28.52084 12.909466 -3.0486448 27.766361 -16.579218 -49.222076 25.11123 -12.397818 -39.354397 -28.30282 -5.997069 -27.384382 7.9516807 2.1687129 26.867434 1.9878114 -19.225815 5.951552 0.45430672 2.1562076 21.919546 43.052414 -2.0076017 -9.878275 24.165602 -2.10743 0.98688394 -28.130861 12.603632 18.229156 -1.8350937 -7.2525754 -1.0180247 -0.95328814 10.630772 -5.614116 38.198864 19.754559 -14.424248 19.424545 0.69859904 26.173595 14.91673 -7.1352725 26.399933 -7.085606 -3.1546967 17.229124 -22.638535 -4.7837543 27.735415 -16.429264 -6.176085 7.408592 10.426685 0.5017872 -17.983187 -7.1380577 8.395239 -23.903704 5.022546 8.72813 -15.211307 -25.549936 35.021255 0.68424594 11.796497 -16.928967 -15.1778145 -9.14621 15.755609 11.71306 -9.727497 18.300074 -2.4794607 24.90071 -9.572409 5.2736425 -3.9565923 -7.2657905 8.238442 -1.9268719 -0.47601584 13.468909 11.142778 -9.894972 -10.372806 15.168271 -15.00837 -28.664614 2.2869473 20.63957 15.889689 -8.362364 -11.779008 -1.5798054 17.911547 -20.553087 18.290672 12.823235 -5.805171 34.445496 -21.641897 -7.386102 4.1925683 25.270018 23.075779 19.934307 10.651572 -25.052826 -9.349902 21.62464 -46.434048 35.89522 15.716415 -23.645859 23.492996 -0.35801667 8.239564 -31.082365 26.710953 47.766155 15.444067 13.426504 -2.1651433 36.470722 31.33505 -22.335659 1.5160068 9.907807 11.222023 38.664978 -20.39589 -23.607141 30.535988 -23.635723 4.3388796 8.076172 3.7879002 -24.069563 9.331474 7.605417 10.802427 33.773144 22.939371 42.282173 -12.672276 -34.46131 5.361512 -19.400726 -5.7266173 -8.1504965 -2.340666 59.069534 14.529341 -23.692835 -4.4886565 16.873096 26.7565 12.006784 -3.2012756 -8.224187 0.19826013 17.34219 27.66814 -6.8962865 1.8300676 -24.094759 8.906565 -27.420599 -0.5684475 10.31302 -7.011223 -3.078528 -11.366691 6.4284835 -0.95433515 23.070967 15.257634 9.575971 1.0225006 7.7478666 13.69062 14.050023 -0.6968407 5.29324 7.578178 4.6054955 3.0334606 16.142145 32.72594 14.295666 4.372669 4.8436604 0.11077155 4.3623166 22.393398 5.793126 -6.2109575 -24.461185 -16.341425 -3.7513967 15.368453 -3.3360941 -2.52091 11.634063 -5.7955856 3.995893 -9.7842 -7.659055 13.200152 -4.8035274 -30.036297 -20.251276 7.900664 12.7111635 16.50769 0.6511677 5.0411024 10.732601 -2.7498798 -1.7424498 6.5484366 24.402704 -0.8118536 -26.363684 -24.715252 -13.57225 -3.8607912 -10.760892 0.8137333 5.0258617 0.29697847 -0.41333407 -2.1896963 -9.43936 -11.422101 6.432508 8.131817 -14.926912 8.650793 13.992638 28.226452 4.4846673 -29.831038 -6.993527 4.8561406 -24.54007 -6.7551947 -2.4512248 -0.94745576 -1.91411 -15.17751 15.836439 5.4147573 21.035097 -7.6074147 2.385762 0.8088487 -3.7597475 17.721363 33.428253 23.06189 -6.2041783 -8.094877 6.938737 0.8547851 -13.134026 -10.540769 0.4653012 -0.5790832 13.763289 -21.09471 -24.331654 -7.59369 31.681496 11.677052 15.044693 -10.663451 47.16344 4.8843975 0.5281056 -38.794975 -2.0005193 -11.887187 17.245274 16.894209	Gypsosaponin C is a triterpenoid saponin with gypsogenic acid as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a gypsogenic acid. It derives from a hydride of an oleanane.
71533522	10.230978 8.679284 2.9242663 -10.762922 -9.2703905 -12.855319 -12.896858 1.3599535 -11.807178 14.634183 22.716206 -7.9157095 15.131327 4.796565 8.606736 -11.848876 12.035886 -0.56209135 -19.110256 3.4462855 1.9187596 -9.26256 -5.0691724 -13.200998 -13.211115 -1.0504434 15.296265 24.82513 -5.8727255 -13.891304 -4.7400417 1.3265046 -4.224067 4.570465 21.320023 9.013509 6.124075 -0.13849606 7.8142133 3.5157661 8.267924 0.24279802 0.4858799 -5.126454 -1.1989825 8.457205 -2.58545 -2.5141969 -1.5221227 -4.5307665 12.878634 3.0984714 0.40423703 6.8446116 1.3197179 -0.48213825 -7.3182015 2.553604 3.7639387 -8.171162 8.809162 -1.5650544 -1.6450388 11.33548 -5.4957023 6.9350305 5.820514 0.60623026 10.1235895 -11.202061 15.210915 1.7412864 -19.933643 -1.3699827 -7.578158 -2.6144493 -17.39345 8.977203 7.3925233 7.769582 -7.1041174 0.9113814 -1.8167868 16.327852 2.0536022 -3.5415382 -10.490303 -7.731823 8.3408165 -1.5341415 1.4741654 1.3056952 10.398729 5.716615 -3.1671097 -0.12314296 2.2277822 -3.3087225 -4.918822 -1.1718688 9.542031 -5.406596 -7.615549 -2.9553108 -4.021837 8.363258 -4.4738445 -1.0107473 5.96912 4.3191996 -1.5929847 2.7249155 -18.295877 -12.58367 -0.7537667 -6.7051444 -8.445805 14.6117115 7.249083 15.702176 11.849146 -4.400265 18.864864 2.0326092 8.052657 -18.97152 12.198899 9.933765 -4.472066 9.871568 3.018041 -2.713182 -15.238707 8.718246 9.151871 -6.3640366 -3.0142097 -2.6889539 22.564793 13.1286 -1.6757433 0.28702903 2.412498 8.572114 10.360869 -30.34721 -9.099391 7.3039184 -6.995063 -5.8983526 -10.500433 -1.2540133 -13.253524 9.272739 12.156075 -8.982899 -5.0233164 11.38039 17.87095 -6.633209 -14.179428 11.934924 4.682076 -8.9795685 7.26949 2.5867794 3.489873 18.38331 -9.956691 -0.1422306 -0.7708918 20.507917 -2.4614866 10.238521 -8.014717 1.8069546 15.0321045 9.399725 -2.967964 -4.085141 4.941895 -2.1376727 -15.737297 -3.4833317 1.164408 2.2094328 -16.165138 1.1121894 -3.8837268 -0.656922 7.3658648 12.743989 9.255 -5.879473 11.86839 10.885049 18.600706 -5.914906 10.492276 7.606333 6.767157 5.083546 -0.5712179 3.6784856 -5.118409 -5.938305 6.831931 -10.1107025 10.028249 -5.6062765 -3.017534 7.101881 9.512921 -6.306876 9.849086 -3.777598 4.4412994 -8.623592 5.1707177 1.6220981 1.4906284 13.839566 -10.188815 2.8380666 -9.690405 11.200427 -5.118478 3.7381105 1.8237376 10.054049 1.5180911 7.662443 0.7891581 -7.210586 2.0477028 -6.3179765 -5.038955 -11.766326 -10.960182 -15.97819 -5.730692 4.1024923 0.7555157 -7.296717 -3.4680262 10.339562 -6.780854 2.2817998 -7.6728954 9.043513 4.26071 4.2762747 0.7348189 2.0089262 0.6871353 -7.0474916 7.6739535 1.7794781 -5.1383166 -6.301335 0.8643459 -10.022291 -8.764288 -3.5091088 -5.8193917 11.576572 13.980921 5.2465973 8.043544 -3.8625574 -6.925824 -6.5853076 3.3565724 6.9105225 -8.036103 7.1933894 -1.553782 11.879363 4.8121 -0.7349738 -17.327545 20.12736 -5.4728675 -0.43802917 1.8558488 3.6653793 -0.35301247 2.436519 7.8396807 11.336927 9.656402 5.4903445 -0.6425313 2.1225238 -5.129569 -3.9548142 -1.8918569 6.092831 7.4639015 4.0163374	4,4'-diapolycopen-4-oic acid is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been replaced by a carboxy group. It has a role as a bacterial metabolite. It is an apo carotenoid triterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 4,4'-diapolycopene. It is a conjugate acid of a 4,4'-diapolycopen-4-oate.
5460998	-0.6476447 2.7375221 -0.66141844 -1.5496278 -0.26404232 -3.8516586 -3.4879944 1.3899016 -1.7280139 1.5832274 2.9475067 -2.529732 0.06516383 2.255954 1.4423997 -1.4308553 0.318224 -0.48105067 -3.4180322 0.8683952 -2.110919 -1.5456944 0.3163886 -2.247349 -0.46469668 -0.45121798 -0.62109005 1.9450423 -0.6213097 -2.2044492 -1.6959611 -0.8024159 1.4528137 0.14053734 -0.22735174 2.480637 0.18116912 0.7316658 0.101653576 1.1131463 -1.1655493 -0.0824044 0.097554505 -2.0696821 0.38221535 0.27038646 3.1053655 -1.4543635 -1.203205 0.13858706 2.9438975 -0.2631703 1.1300697 1.8682845 -0.9260266 -0.5953171 -2.3052387 -2.9842288 -2.2863708 0.8465985 -0.13384837 -0.18730408 -1.4090945 -1.8117958 -0.04174046 1.5626048 0.6063514 1.2831239 -1.5607903 1.0270056 0.7342588 0.31279802 -0.37269434 -0.32039392 -1.3084866 -1.6014967 -1.5997789 1.9955237 2.9232788 2.4430068 1.4606073 -2.7246203 -0.075636186 -0.6894169 -0.631472 -0.8974336 0.26517898 -0.062793404 2.3319576 -0.5515205 -0.38030013 -2.2774587 -0.47431764 -1.0223603 -0.06685154 0.9202675 0.2963897 -0.45408288 -3.088664 0.58171624 -0.8404079 -2.5219953 -2.4276872 -1.7116661 1.5690962 -0.5883239 0.5663536 -1.1718938 1.4054308 -0.67654824 -0.7064141 -1.1573439 -1.0478846 -1.1955184 3.5015783 -1.0342278 1.0346832 -0.68111837 0.87491417 2.300405 1.574575 -0.7529028 -2.229088 -1.1004195 3.1729753 -2.216506 0.5937873 2.595561 0.6165087 -0.51865935 1.6221411 0.07709431 -3.04726 0.16153887 2.7102616 3.1641588 -0.38583967 -4.096971 0.9816686 1.901088 -0.43703827 -0.12086716 -1.6889389 1.8637103 4.287206 -2.6923304 -0.62896603 0.8774453 -1.1757044 0.13725305 4.2195835 -2.1408484 -5.6820807 0.3465141 -0.716699 -0.03441751 1.7860615 -0.58472824 -0.5389757 -2.4188244 -0.42291686 -0.18775381 -0.5931561 -0.3360852 3.855916 -1.6766621 3.856914 1.0669162 -1.7588732 -1.424265 -0.10970236 -0.5954784 2.7526646 -1.4202099 1.1665382 -1.5629008 2.3363712 0.3188761 -1.0356735 -0.14477593 2.6951077 -0.85755384 -3.77102 -1.4042615 -0.26463056 -0.4861914 -3.1939986 1.8147072 -0.70434994 -0.05095555 1.9505459 -0.3373462 -0.12344429 0.43819776 -3.5925984 -0.93601626 2.4234586 -1.3185966 -1.0173779 -0.47468328 -0.16424581 -4.2567234 0.39616233 1.9906392 0.35511458 0.07732841 1.1038287 -0.92736864 2.9731903 1.5607376 -1.0584142 3.1147912 0.4549138 0.005435489 2.4930997 -0.8429843 -0.72201294 1.427127 0.46508688 -1.066201 0.91061723 -3.7050319 -2.2834108 -0.7717753 -2.4762955 0.5047167 3.9683976 -1.745001 0.8861032 -2.614399 0.5706254 3.4285932 1.8066629 0.32061365 -1.1987233 -1.5195463 -2.5954099 -0.47296363 1.8154869 -0.46132252 0.3906579 -2.6685348 -2.215923 0.26013052 0.4728101 -1.7022702 1.7118454 0.87461996 -0.98092055 1.225535 0.18684566 1.8579019 1.6283071 -0.20303664 -1.9595608 -0.5922632 1.2716596 -1.4904413 0.5344212 -2.8529892 0.4385565 -1.7880697 -1.5457801 1.7234318 -2.636409 -0.423466 -1.6189871 0.8559003 -0.21518105 1.5554426 1.6406378 -0.09448427 1.7086406 4.616934 3.9364424 -0.7395474 2.903776 2.184416 0.22550756 -0.3734588 -2.8102634 -3.3123064 -2.0513654 2.8022296 2.0111423 -2.0727084 1.8734182 -0.42505327 1.6843541 0.8931223 1.1851755 1.6933997 1.7701589 -1.422649 2.0920844 -1.2806535 0.9714166 0.97551984 1.2674043 1.9227017	Catecholate(2-) is a phenolate anion that is the conjugate base of catecholate(1-). It has a role as a plant metabolite. It is a conjugate base of a catecholate(1-).
52929465	6.488327 15.102522 4.064233 -11.869519 0.37539962 -11.90127 -7.945803 8.104334 -11.812008 10.645353 18.134354 -12.419455 5.825602 -1.2697219 -0.20772174 -7.3320255 4.720672 12.766325 -21.441969 3.0244312 -6.763534 -4.785969 -0.1883179 -19.6076 -9.306396 11.274571 1.2192333 19.59302 -10.665159 -11.237604 1.0139524 -9.237516 -4.869938 9.894776 20.544176 11.955025 -4.6768184 22.758667 -2.1031804 10.3441925 -2.1724896 -14.811012 -4.099695 -7.1115947 -19.444637 2.491382 -1.6430118 5.5348916 -4.1489024 10.037193 16.942184 8.541582 12.828454 11.016676 9.561557 -13.133434 -0.6582997 -0.94305474 -1.7925119 -8.302709 -1.3607556 -19.572886 1.3991033 25.350784 8.1056795 2.5924292 1.8594297 -2.3901525 11.477872 -8.70467 2.9020138 -1.1733431 -11.145108 9.030022 -2.9721706 3.959182 -6.853986 14.845721 5.8048644 4.7766223 -9.758878 -1.0685152 1.7645948 15.259929 3.2487714 -0.26905566 5.1040826 4.4580965 23.349682 -15.294574 4.3625245 8.358982 14.500644 -3.9447289 -2.814416 -1.9941276 5.3961983 -0.611316 9.907815 10.340526 11.186572 6.830914 -11.329974 -2.2673168 -17.484362 8.322241 2.2858813 0.13360356 8.301741 17.454908 -9.405812 5.016693 -18.754265 -5.315095 1.3142047 2.6630592 -9.845414 9.274832 12.517957 16.348284 24.657978 3.6576488 -6.6650934 0.20882492 13.422992 -32.950157 18.112062 25.050453 -2.4235413 18.477295 20.858624 -12.627414 -9.6181345 9.073032 17.950354 -6.1717005 9.41025 4.0295844 25.25109 5.8729763 -9.451586 0.8712238 1.6479665 8.943245 20.92281 -30.533398 -7.9577847 22.079021 -17.938005 1.1506081 4.447773 -0.84174407 -18.376207 4.345344 -7.837112 6.860204 8.8426895 20.850985 30.359467 -5.6390624 -21.646126 7.408177 -10.086375 -12.2456455 15.948619 0.648191 11.465483 18.527481 -10.81601 12.387932 7.5763617 16.468689 -0.91623354 3.9770353 -3.7743611 0.044423148 26.783384 8.18143 -16.982952 -16.68055 1.183866 3.8661554 -9.140033 1.4902782 14.491952 7.198323 -4.091468 -0.4451589 9.175286 13.838602 3.80447 24.843935 -0.04842773 -3.1557949 1.82062 6.202286 8.759709 10.650546 7.757964 4.303784 -10.210071 -0.05470328 7.927932 5.09182 6.3356113 -10.5559025 1.7430243 -2.9833574 3.646481 1.7045188 -8.181014 1.2833254 11.103782 -17.669868 2.7830598 -3.2250953 -6.039432 -6.458357 18.605639 -6.4982195 -8.464424 14.257725 -11.651541 10.015408 -33.25016 5.5553617 -13.05797 0.14444813 -11.352109 10.97847 6.423888 5.487299 -7.4030557 -10.631315 3.2985156 1.3218142 23.220139 -3.7224998 -12.588664 -5.474167 -3.099378 -3.1338818 5.3131447 -5.701909 4.4682355 6.866761 -0.43514973 -2.7347815 -6.1257253 18.786987 14.013429 -0.10680474 -2.5959604 1.9789318 6.109137 -6.7579923 14.342729 -12.787503 -14.180367 -8.076475 5.7402697 -10.629904 -3.583958 -8.310979 10.246167 -0.00027768314 6.107067 -9.918772 14.672895 -7.5759687 -9.883036 -4.8263493 3.1235971 2.1576717 1.8875167 26.091587 -6.07747 -7.290821 14.729525 -7.6964893 -9.153735 3.3099177 -8.087484 -0.80730546 15.671266 10.087426 4.226451 -8.29056 12.694161 11.400099 13.211988 2.519083 11.608758 -2.5440428 8.890349 -8.514954 6.538583 1.52951 5.6307435 8.480427	1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as linolenoyl and oleoyl respectively. It derives from an oleic acid and an alpha-linolenic acid. It is a conjugate acid of a 1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
7009558	-1.5217724 3.4850774 -0.2264626 -5.43793 2.3749156 -8.495648 -2.571238 2.876455 -4.936583 2.0401857 4.6626077 -7.7103906 1.6385648 2.511527 1.3781092 -2.1035693 0.13043332 -1.0123585 -8.610165 4.6117945 -6.6846237 -4.9165926 -2.6667564 -8.256574 -0.6381031 2.8585048 1.6123923 5.4735365 -4.2196245 -5.849239 -1.1799829 -2.8006039 1.956808 5.236304 1.8190619 3.861735 -1.7893958 3.8806164 0.9799007 5.8324757 -1.9285368 -0.19247176 0.8859506 -0.62316847 -6.444654 -1.6678776 3.2842045 0.34256643 -2.2133822 5.3945336 5.148682 1.6895845 0.88771933 4.1015596 2.9202373 -0.9609462 0.5524194 -0.8432509 -1.5118817 -1.6123301 -3.3201983 -3.8952394 3.9262311 5.1777883 -4.1275654 2.9289677 1.2842147 1.4135787 -2.286425 2.42513 1.1687315 3.7931972 -4.085469 1.0994934 -3.2348707 -1.1675583 -4.046272 1.1061285 1.8257326 4.6907873 -4.4948664 -2.7249448 -0.8835357 3.1199903 2.3911119 -2.9845517 0.17352477 1.942303 4.9152074 -0.45837796 -0.8578688 -1.3889836 -0.69137526 3.1474595 -0.19536024 0.23087817 -0.09062879 -1.0666829 -5.2021036 1.6732582 1.0531367 1.5352776 -3.6003737 -3.065172 1.6765589 -1.2428838 -0.8198327 -0.46382898 0.062878326 3.8700197 -4.3301587 -4.531074 -5.788192 -0.14261928 1.7068753 -3.7063677 3.99885 2.512897 3.1296391 5.411518 1.0497053 1.0084276 -4.950592 -1.3140026 5.4927745 -5.5922556 6.8297563 8.040298 -1.0222075 0.74295455 7.7463255 1.6903709 -5.71389 4.658335 5.055553 0.41080666 -3.1513855 -1.7806149 8.042997 1.0198568 -1.1949422 -0.9765524 1.7562957 6.1037393 10.655212 -7.7474384 -1.5676042 3.8424525 -6.5424204 1.7263483 4.738477 -2.4285605 -7.1680107 2.453613 -2.2820568 0.54239666 4.2846007 3.0852165 4.0462914 -4.905302 -6.451363 0.37592006 -2.369836 -5.758452 3.7493615 -4.7473345 10.386227 4.4891815 -3.4353337 -1.2822223 -1.9137404 2.9794002 3.1725292 0.35577646 0.96762127 -3.649481 10.589892 4.24679 -8.725389 -7.592892 7.170058 -2.3957586 -5.729964 0.6875927 6.190631 3.1314611 -4.98182 -0.6729367 2.2740848 3.8275084 7.747589 3.0638275 1.3603022 -4.865694 -4.4910903 1.1109493 1.5402714 1.4833493 1.6755347 -2.98026 -3.5473595 -6.996757 1.4527302 3.069634 -0.704244 -1.573824 2.9884975 0.6106708 5.9891315 2.8461134 -0.40702528 3.3060088 1.3283485 -0.24307585 4.030459 3.2758331 -6.3760667 1.5575905 2.9046376 -1.8061776 -0.13330379 -1.315889 -5.3500557 1.4349146 -10.248624 1.1558409 0.48702472 0.012985788 -4.3016353 2.0121841 1.683174 6.2116175 -4.060356 -3.4412203 -0.1687659 1.8390957 1.7266814 0.13546863 0.54212457 0.041097954 2.6212943 -0.57155347 0.17690912 -1.0026695 1.015224 -4.2392387 1.6516901 -2.2583764 -4.5946326 2.5065343 4.455188 4.500622 -0.34606272 2.5536036 -3.8639545 0.061273526 6.6265497 -5.6006107 0.5049163 -2.3893085 1.0964369 -4.8466825 -4.617655 -0.23601392 -1.0968373 0.37385637 3.9893355 2.1999881 5.5297866 -0.05208406 -0.8224318 -0.98590696 2.8779979 7.3060985 8.704448 -2.9888582 0.83805555 2.1895182 -1.1867592 -2.2125468 -5.943969 -4.5628815 -2.7829297 5.212823 6.352719 -1.215505 3.0549202 0.9934115 4.924672 -0.26684803 8.15755 0.0018975213 5.2348547 -3.2776299 -0.73064417 -5.203979 1.9003502 0.054855376 3.5382073 2.3178105	Met-Tyr is a dipeptide formed from L-methionine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-methionine and a L-tyrosine.
6925656	-0.5617424 5.4235168 -0.4127208 -3.9285688 -0.7532833 -6.5674295 -4.9267254 4.100805 -2.4534905 1.4633484 3.485012 -2.6730268 0.039538577 2.2483478 1.9676732 -3.4886334 0.6600669 1.2107693 -4.8494267 3.102906 -4.731184 -2.5579662 -0.82997096 -6.7229047 1.3140554 -1.190404 -0.3258826 3.806765 -1.4027781 -5.7359595 -3.0790536 -3.401478 1.665376 2.0022178 0.35177884 4.603797 2.7511423 2.0467842 0.20068392 3.527172 -3.9997666 2.3473654 3.35595 -3.1533198 -2.1805727 -1.0248865 5.2985773 -2.810769 -3.0727308 0.8593887 8.629619 -0.08065879 2.5753167 4.5242095 -1.3615422 -1.5114579 -1.9436272 -5.7818456 -4.615928 1.4539475 0.045707494 0.42676887 -2.017747 0.06870046 -2.0411365 3.9750595 -0.23359634 0.6183332 -1.895843 3.0903697 0.80644155 3.346661 -2.8375413 -1.5528046 -3.359267 -1.3192024 -4.7739353 2.9035938 4.3908205 6.4257665 1.0675957 -4.6086044 1.3058624 0.14064354 -1.8136781 -1.7170358 -0.35483247 -0.80603456 3.5351017 0.24009898 -1.480942 -4.459435 -1.6480582 2.3726473 -0.70685047 0.80654705 1.2520748 -1.0686047 -6.6887894 -1.0183864 -2.0407057 -3.4536984 -3.9309003 -2.7042909 2.583517 -0.10445438 -0.7557038 -5.416301 1.1753551 0.51710486 -0.57079184 -4.147174 -3.958573 -1.3371396 5.832011 -1.9495692 4.2034106 0.26203048 1.9449776 3.7935178 2.467369 -2.9903765 -4.260294 -1.622222 6.445457 -4.184951 4.4219503 4.729928 1.6786373 -0.84994316 5.285358 1.0426587 -7.284571 2.6290572 4.603242 4.0554147 -1.8065469 -5.805419 1.5728076 4.1142135 -0.62979966 -1.056395 -1.8698478 3.3657324 8.302808 -5.36953 -0.29502848 0.98851925 -2.4842978 1.3556234 6.9803934 -4.6497817 -9.405404 0.45033073 0.53874856 -0.97041386 3.296081 -1.9419425 -0.22503865 -5.9679046 -1.9280655 -0.46566308 -3.084106 -1.024728 3.8569455 -4.9252844 8.82246 2.4433227 -4.765322 -1.7626796 -0.3507443 -2.1496599 5.565121 0.023865387 3.7515633 -3.3320467 3.5199502 1.4958923 -2.3263402 -1.1436795 8.377793 -0.116561115 -5.391165 -0.8661216 1.335489 -1.0690198 -7.9244795 3.536606 -1.6960342 0.8698074 6.40014 -0.86671525 -0.3683512 -1.395161 -7.3350506 -3.1250184 3.4887223 0.16203392 -1.5990634 -1.4800371 -1.993762 -7.7222247 0.5023521 4.6304946 0.24810253 0.64966327 3.0597022 -2.3788178 6.392612 3.3984997 -1.8336179 5.469622 1.4293911 1.9937272 6.162614 0.028465189 -4.377179 0.17984585 0.6756878 -2.4147766 2.3013566 -5.2739444 -6.075709 -2.0263638 -7.423702 0.41528672 5.9613647 -1.4526563 0.0033510998 -3.324485 1.2262391 8.346941 0.6162011 -1.6933182 -0.76123095 -0.45125723 -1.41046 -1.735363 1.695802 -0.09592429 0.78300697 -4.406287 -3.9816418 0.6817254 -0.09472616 -5.0703197 4.3050094 2.1277936 -4.3883014 1.6529387 3.669675 5.047758 2.8535686 -2.0679264 -3.4576488 0.2052435 3.736842 -3.5407922 2.130351 -6.5771027 -0.25814387 -2.137902 -4.7051606 1.4619645 -5.276237 -1.8536942 -2.375832 1.9720465 1.7567419 2.9276023 2.6180193 0.10458653 4.0042357 10.0272665 7.6999516 -4.2651706 4.582247 3.1920197 -1.7466733 -1.0729855 -5.525993 -6.217884 -4.0418696 4.6058426 2.7406366 -2.2458227 4.3589015 -1.4641162 2.7311628 -0.92555416 4.7007575 1.9881096 4.3565555 -2.7765675 1.662457 -4.022773 1.251058 0.4152381 1.3848609 5.1972494	Diphenate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of diphenic acid. It is a conjugate base of a diphenate(1-).
56600067	6.4770184 11.177836 0.8602074 -5.197106 -10.7640915 -19.253311 -4.767018 -2.0760481 13.290507 12.490258 10.041242 -10.269934 -6.8526754 18.191847 6.129237 -0.0580117 17.741238 -8.566269 -28.041702 10.875866 -6.2247963 -25.44741 -15.344452 -2.6553206 -17.29705 1.593181 1.9007608 23.938753 1.2147005 -13.749532 4.5875688 -1.1753076 -3.257175 12.448409 24.971504 -0.7593389 -4.7296343 12.840048 -5.5694575 -1.3439331 -13.384594 12.881986 14.692843 -8.337608 -6.244877 -4.36715 0.08660562 4.7563243 -1.3921624 18.028826 14.510142 -12.37068 11.270902 2.497723 13.985105 8.263539 -2.6569054 13.073268 -5.7844214 -2.3058949 11.563945 -12.6902 -3.0184772 25.074322 -11.505177 -3.467589 9.3722 6.693482 4.0193334 -9.786334 -7.517423 6.489647 -21.044098 1.9227477 5.283884 -7.1117806 -16.180738 20.776756 5.315021 10.563027 -10.160523 -5.8396435 -4.138878 12.811177 5.346541 -9.156472 10.065472 -4.398237 20.91964 -6.9308414 2.122794 -2.1180775 -3.8082662 5.0964446 -3.9556592 5.421138 10.781384 6.69601 -5.2786283 -10.051488 7.947015 -13.683864 -15.51967 0.060478084 9.49374 9.494571 -8.452603 -14.466282 -4.4753795 15.107691 -13.5122795 6.1111536 2.116505 -3.6144207 19.114311 -11.660087 -1.9527258 4.464308 14.083145 14.924681 8.929229 4.8168573 -9.728934 -4.5903773 13.852345 -30.112562 22.986328 11.554402 -10.19874 17.035288 5.476049 4.4324274 -22.893417 14.903231 26.560461 9.345751 7.1384654 3.2798016 23.781334 20.610235 -12.281087 -0.29279986 -1.8825846 5.236989 17.776659 -19.58207 -13.64192 15.1432085 -13.159608 0.29577205 -1.0518882 0.7882543 -19.49717 5.761201 7.5250487 1.3648317 17.640062 13.615731 23.6477 -10.568222 -20.95938 3.3449905 -10.991048 -7.2025747 -12.1098175 -1.2489587 30.786781 12.324016 -21.264343 -3.3968766 11.264285 18.799562 4.7147527 5.5474906 -6.4124017 -4.9051476 10.2237215 21.029896 -6.4414053 -0.06035252 -9.51105 6.347504 -17.57248 -0.10455269 5.514577 -2.1776445 -7.2442355 0.7709577 3.3079844 1.2710694 12.813041 12.2533 7.6555247 -4.3818197 10.428908 3.9132986 13.2364855 1.4289825 2.7479193 7.8598413 1.568665 1.9114561 8.840289 20.373423 7.247232 5.1968565 9.301065 -0.121693656 5.5532084 13.11852 3.2520971 -4.728356 -13.804921 -11.902845 -0.50237286 9.646706 0.094238505 -2.2195845 6.7145762 1.5912869 2.8450556 -6.1432767 -9.102052 7.6380477 -5.768433 -14.912374 -9.657479 7.922949 5.661878 9.6735525 5.9475055 6.4866734 4.1353593 -5.555625 2.2569597 6.628335 13.349857 -2.044363 -12.340362 -16.774517 -8.329855 5.2733192 -5.6993513 4.3305044 -1.541559 -2.8357687 -1.0069293 3.9263012 -5.915104 -10.572876 4.877235 3.3100533 -9.351887 2.170467 4.3375034 14.645056 3.077378 -12.066237 -0.14752421 5.071292 -12.427063 -2.048831 -5.4227347 -0.26318195 -3.2154686 -5.1931896 5.423542 1.8027925 10.201158 -5.8881373 1.9734359 -3.4420114 -0.9984514 13.653382 17.653028 6.488539 -2.8512294 -2.6465967 1.914348 -2.083843 -13.036123 -5.1714573 -0.90048313 2.6364856 5.2153525 -12.65488 -13.043247 -4.96214 16.920273 6.2336383 11.417534 -5.61262 30.2687 1.97636 -4.167527 -28.491442 -0.6315085 -5.873053 7.412445 11.388214	Rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, an acetate ester, a diol, a triterpenoid saponin, a monosaccharide derivative and a beta-D-glucoside.
9577	-2.163843 3.4536204 -2.4349704 -0.8869107 1.7557914 -5.779216 -3.8415256 2.3312917 -2.5587564 0.49289927 2.6661706 -5.3730817 0.93382204 5.1085167 0.98166037 -1.1970098 1.501243 0.81735915 -8.082676 5.0586963 -5.1174994 -3.461015 -0.7482455 -4.770709 -0.40608123 0.17354468 0.107534096 2.9398787 -1.9693125 -2.4830818 -1.3959492 -1.0563215 3.2746797 2.3978536 0.32433605 2.7202475 2.1667678 3.0544627 -0.65730536 1.690692 -1.4963725 0.7624803 0.40434152 -3.0078866 -3.0577023 -1.5171261 3.1529357 -0.7289409 -0.6487818 2.8217702 3.0975013 1.7273396 1.6855938 2.4904256 -0.9469228 -1.2513492 -0.9980202 -3.8000832 -2.4462173 -1.725869 -2.5258043 -0.36719382 1.4837296 1.8305246 -2.716426 2.6791418 -0.16209604 0.60862064 -0.44352347 1.919854 0.34581897 3.4968226 -1.1962396 -0.9557251 -2.2547054 -0.49424905 -1.9946297 3.0380144 4.138328 6.1208196 0.9221293 -1.6117728 0.19179355 0.9990261 0.008250043 -1.3817149 1.7774513 0.69589746 4.5751243 -0.77428454 -2.3863723 -2.5810602 -0.97613126 0.46952587 0.01909265 1.2688806 0.01734775 -0.5007544 -6.431667 0.40188602 -0.32125223 -1.4258373 -4.074813 -3.160654 2.1789758 -0.077079326 1.8297223 -1.731378 -0.45118812 1.2517593 -0.6590946 -4.1722393 -2.8323407 -0.9023034 3.2498841 -3.9222214 4.1286173 2.0297353 1.7190748 5.356014 1.8062127 -1.5925062 -5.7484574 -0.060492795 4.0193353 -3.5051563 4.3604465 4.983617 0.3068095 1.340042 7.4236407 -0.25343445 -6.156491 1.7675881 7.345654 2.0621963 -1.768546 -3.9729924 3.820693 4.027339 -2.468875 0.64159095 1.0963349 4.367021 7.9039416 -6.4976416 -1.8608211 1.3731804 -5.3697243 2.9361656 4.689524 -1.9698502 -8.610381 1.118413 -1.220276 0.23301587 6.192352 1.4339638 1.3227099 -4.812234 -1.4023209 0.54895675 -1.3995985 -4.5091867 2.807837 -5.4946103 7.0674467 1.3855132 -0.86284316 -1.1367615 -2.7459571 -0.16813561 5.271522 -1.8402692 2.8227093 -2.7875237 5.300909 0.83996207 -3.6240249 -3.0381994 7.8149657 -1.422852 -3.7147639 -1.7417307 6.644927 0.25087184 -5.589929 1.4114139 1.0875789 1.2532233 8.245569 0.89165413 0.1606684 -3.2071917 -3.8933504 0.2604779 2.3208985 -0.045567628 -1.251511 -2.0624893 0.06456258 -6.1199613 1.8232996 -0.26190513 -0.5166008 1.2184591 0.7995422 -0.9462609 5.3551707 2.9400756 -0.6454035 6.0211143 1.0815732 0.54945886 5.8398867 1.1237822 -3.7352495 1.803611 -0.8935268 -2.3279653 0.35422608 -3.22628 -4.8509955 -0.8780253 -7.426031 0.22944255 0.74093115 -1.7277699 0.68021566 -0.72161806 0.86685133 6.538625 0.5055807 -2.7037683 -0.9513292 0.7333604 0.5409671 1.252552 1.2772056 -0.47732198 2.1393287 -3.3196192 -2.6580281 1.2438254 0.40260217 -3.3407516 1.695929 0.9370027 -3.2188332 2.1593077 3.001781 4.559516 1.1427426 0.75137025 -5.4483767 0.3019634 3.951652 -5.9787827 2.1552267 -3.3077826 -1.1038457 -2.873968 -3.046728 2.3904245 -4.403665 -0.5802327 2.1194925 0.4144343 1.2536151 0.14264777 0.9052845 -0.009532552 1.1308082 6.408738 8.361888 -2.948803 2.3161473 2.492152 -1.1466652 -2.4105573 -4.8001866 -4.5510063 -3.4933805 4.4379873 3.5848377 -3.9001005 2.2275665 -0.09783927 3.6964927 -1.3814968 4.079684 0.40468484 5.5904117 -3.0187213 0.6490492 -3.1540384 0.9943337 1.175283 2.3811815 3.3803823	5-fluorotryptophan is a non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a fluoro group. It is a tryptophan derivative, an organofluorine compound and a non-proteinogenic alpha-amino acid.
25203672	-1.0408825 4.1460247 -3.9234378 -0.6802612 -3.060131 -2.6159222 -3.9992423 1.5799906 0.62601304 2.9836023 2.5975964 -4.111181 0.84924674 7.2685914 2.1712365 -1.9125688 1.9057276 -0.046839595 -5.701705 1.4987458 -1.5899086 -4.149746 -2.4305387 -0.35075256 -1.084093 -0.48952955 -0.9788644 4.160141 -0.99153656 -3.6544008 -1.6206169 -1.7920941 0.9149967 2.8172553 1.1318003 3.73214 -0.6582882 0.52593946 -0.13300139 1.1327931 0.54381275 0.08185476 2.1569037 -2.9573178 -0.17246705 -1.1715348 1.3600161 -1.7117192 -0.7606686 1.2364259 3.7035308 -1.2684492 1.593198 2.7178714 -0.4289955 0.044292323 -0.54025364 -3.522988 -1.2011638 -0.32933185 0.5629783 -0.3383344 -2.8659787 -1.499753 -0.6958368 1.1258444 1.5900348 4.256152 -1.6626543 0.67339873 2.0308092 0.61177564 -1.3556027 -0.522586 -0.24439096 -2.0097613 -1.4444962 3.4636402 3.4859815 3.7098825 0.22787993 -2.0352845 1.3634512 1.6523714 -0.2626169 -0.876152 1.0182666 -1.0157018 4.6450047 -2.6169837 -1.634342 -0.10652694 0.69947267 -0.828832 -2.0172615 2.903638 1.5468886 0.54103696 -2.1573973 -0.53727627 -2.2041059 -4.093443 -4.704419 -1.5338913 2.7135658 -0.82571256 0.969293 -2.2072349 -0.2396439 0.08944609 -2.8765006 -1.172649 -1.7047772 -2.046222 2.454344 0.634603 -0.21123704 -2.0022461 1.4969962 1.8611761 1.7358627 -1.4928769 -2.376972 -1.3818656 1.9024653 -2.7056432 3.3491356 1.6027994 0.02124387 1.3788457 3.270011 1.3130522 -1.6786689 -1.9202552 4.0710626 2.0879917 1.4804616 0.63051087 1.6589751 4.525747 -0.6610525 -0.38783884 -2.9262137 1.4942017 2.173459 -1.3959825 -1.6578795 -0.25094426 -0.9570265 -1.1430622 1.8635978 -2.232246 -7.1476774 0.20223084 -0.32807058 -1.3561513 2.969655 0.2126522 -1.3301182 -1.8011484 0.8773422 2.793652 -1.6453227 -1.3171458 2.5775979 -2.251252 2.5102684 0.571895 -2.8178556 -2.0938785 -0.4905218 -0.1361249 1.9789734 -1.0685754 0.60906774 -2.0576615 0.85134155 1.2070386 0.25550508 1.7065874 1.1641955 0.565943 -4.6653137 -2.5670211 -0.8774524 -1.6992928 -4.643535 4.2780848 0.10243246 0.48203072 2.091974 1.5577315 0.9578499 0.20807666 -2.3230348 -0.96327114 2.337638 -1.6087952 -0.74400485 -1.0018466 -1.2320721 -4.5520177 -0.53813636 1.8458323 -0.6819734 2.5540066 1.3007606 -2.9597526 3.1696153 1.1611979 0.082662664 4.7279654 2.0734262 0.60803455 1.785264 -1.6880126 -1.5194594 0.85047495 -0.94173276 -0.9258622 1.0115551 -3.683908 -0.8658431 0.41720104 -2.4346979 -1.9501978 4.5552564 -1.8134882 0.3596148 -4.4527392 0.5559791 3.149609 2.7169948 -3.1336918 1.2946198 0.1920301 -0.2688217 -1.7452453 1.6776856 -2.260439 -2.2951493 -1.8687364 -3.1721935 0.6446172 -0.99869925 -2.882278 3.0644653 0.75845456 -1.5863359 -1.2721326 2.1458929 1.3420022 -0.41732687 0.1977346 -1.1276395 -1.5184624 1.9264728 0.3798039 1.3589493 -1.9444699 -0.10254067 -2.00614 -2.3594897 2.8142157 -2.6162035 0.30958888 1.2254441 0.34093678 -1.0797193 1.5518365 1.4795464 0.68814903 -0.34622794 4.239246 2.332499 -1.0500295 2.769501 2.844551 1.760975 -2.0172195 -4.1441007 -2.2251012 -1.1427082 2.4510846 2.9100065 -1.7941067 -1.0150341 1.9908042 1.1706187 0.882041 -0.52541834 2.6617713 3.0747037 -0.3364955 0.46815947 -1.8412132 3.2990983 -0.061635345 -0.9584117 2.5595362	2-oxido-5-methylquinone is an organic anion obtained by deprotonation of the hydroxy group of 2-hydroxy-5-methylquinone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-hydroxy-5-methylquinone.
441375	-1.6176519 13.796071 0.3540135 3.443099 3.5953877 -31.832516 -2.5297544 -0.48489666 14.771965 7.318714 -0.6100844 -11.055285 -17.557137 11.111051 6.450288 -3.0754504 6.888136 -11.683072 -40.323433 19.465899 -11.251375 -21.633085 -16.302252 -6.9490604 -13.865395 6.7993455 -0.9584538 9.2177725 -0.37040102 -6.9262633 2.5887463 -0.61636424 5.75261 17.781498 27.426554 -2.7645 -12.967886 15.970587 0.18040045 -1.8052887 -18.319777 5.3309736 -0.607392 5.029153 -7.623058 -0.4322731 -2.1782718 8.803521 -3.713024 31.548233 7.3484073 -4.6803713 14.6736965 1.6197159 18.644083 4.1977015 -8.658983 13.786628 -8.439559 -7.3566976 5.0600142 -9.839993 2.9393363 11.565414 -11.889386 -1.3755744 5.706174 9.905348 -3.318191 -7.9978228 2.350582 9.43313 -15.357548 4.1912627 0.47898713 -11.790293 -23.621874 20.571472 2.5712154 8.686789 -13.195018 -11.586971 -7.6576233 8.200235 7.4675007 -5.623837 10.430287 3.8296692 15.044259 -6.763832 -1.3059775 -2.313736 -6.0803294 4.942199 -4.614017 -7.5485244 12.206575 0.4687084 -0.0038057417 -2.9421065 14.795913 -0.1382294 -20.720846 2.164555 17.466444 4.9013987 0.10710938 1.0209823 1.9747754 6.715097 -13.85619 8.895579 7.3826656 -3.224444 25.708237 -15.671971 -2.8272502 7.667351 14.295505 15.240833 13.843002 3.7869043 -23.925495 -5.671364 8.756178 -27.102354 27.5771 8.907447 -19.816021 10.480877 3.868376 2.8344166 -14.973796 25.454697 33.395542 4.652227 11.15593 -5.363325 18.033915 18.316317 -11.038412 -1.010862 6.201151 4.7151794 33.566536 -5.8506393 -15.83065 28.760881 -19.520727 4.7500925 17.045826 5.509096 -7.125338 2.194771 -3.6991944 12.373033 30.937819 13.348217 25.135004 -6.4663234 -23.89112 -1.1306505 -14.96842 2.2652085 7.5917764 -5.6636963 43.322784 10.067199 -13.868326 -3.7955105 11.660036 14.534102 13.678568 -6.4456735 -3.0380304 2.7889438 18.105265 17.128176 -4.1845884 -4.318681 -18.052418 6.0550447 -14.478838 -4.0051928 5.9838266 -2.8744304 8.553948 -16.663544 9.717867 -2.1267328 10.424845 9.0985365 4.3360996 10.758588 -2.1361933 11.851892 2.422636 1.7633613 2.5469964 2.254661 -0.28824574 -7.895911 12.147201 18.545132 11.621897 -0.14483027 -5.666255 2.4030275 -0.5226207 13.5738325 1.0268638 -1.6721736 -12.203556 -5.043391 -5.9555783 13.965561 0.09768785 -0.65190876 3.0450296 -10.45336 -5.088728 -6.951208 0.19590873 15.794028 -7.6519046 -19.233677 -18.545692 -0.1568842 7.2127004 8.609848 -0.25063655 6.867286 4.7834806 6.5431733 -4.090569 5.2258854 19.585772 -0.13844436 -18.518402 -8.40765 -6.100966 -5.480118 -1.26769 1.2074769 8.772472 2.2208767 2.889108 -11.742752 -2.6193426 -4.2665997 3.9941022 4.786554 -9.357628 11.796272 9.365711 14.216648 0.13141716 -27.34374 -6.158725 5.924159 -10.710773 -7.935255 3.9026988 -2.466209 5.905808 -10.480109 13.386497 10.22575 13.458792 0.98550314 0.05450613 1.5653445 0.6869606 -0.6193048 24.152437 18.259045 -0.06620447 -12.854142 10.69142 8.330622 3.1619313 -11.195987 3.903804 1.9146931 15.745549 -18.508453 -7.013137 -4.325577 17.193056 4.1203713 8.16995 -14.664407 26.821451 -2.2141783 5.6921124 -22.520159 -1.5490403 -4.919159 10.379403 5.5703287	Paromomycin sulfate is an aminoglycoside sulfate salt resulting from the treatment of paromomycin with sulfuric acid. A broad-spectrum antibiotic, it is used for the treatment of acute and chronic intestinal protozoal infections, but is not effective for extraintestinal protozoal infections. It is also used as a therapeutic against visceral leishmaniasis. It has a role as an antibacterial drug, an antiprotozoal drug, an anthelminthic drug and an antiparasitic agent. It derives from a paromomycin.
5716902	2.2124622 5.231225 -1.3269255 -3.1394928 -0.60234284 -2.930679 -3.7769911 1.6709821 -5.254578 4.5427322 5.5340314 -6.911144 0.18892276 2.8679266 -0.73237145 -2.1812842 3.5577316 3.3588216 -8.023212 2.437428 -3.5508707 -4.05901 -1.9199792 -6.919214 -3.3615088 6.256515 0.5650831 9.836154 -1.7911801 -4.925768 0.4563827 -4.044974 -0.79771614 5.3597517 7.933102 3.4739642 -2.907642 8.12238 -1.915332 4.220264 -2.682456 -4.520569 1.7574024 -1.186338 -6.752567 -0.3577794 -0.043546215 0.7135396 -1.0611947 4.796509 5.1600623 1.7796309 4.6125536 4.006599 2.4835017 -1.6829798 0.057659935 -0.15312457 -0.736941 -2.194472 -0.19772401 -7.084782 -0.5331249 8.850526 2.2607403 -1.3065007 1.719682 1.8347092 3.3668444 -5.019663 0.44780934 0.106783055 -2.482537 0.5278762 1.7524592 -1.7768766 -2.0960689 6.8041244 2.552661 1.4991789 -3.433633 -2.5753753 0.88513243 6.3721104 2.339082 -1.2145321 0.84820926 -0.37827674 9.064395 -7.712852 2.4548965 4.1478806 4.228419 -1.3203393 -2.3011463 1.0807201 -1.2516574 0.4400608 1.4082882 1.3483124 2.2837749 -1.0328019 -5.947816 -0.73052084 -2.0866504 3.9285789 -1.3185207 -1.003655 0.7171434 7.793663 -4.207447 0.8253122 -5.8406243 -2.3704512 1.8874202 -0.70507073 -1.0934684 3.5380607 4.4750986 6.8467355 7.214344 2.0921175 -3.4422972 -1.2420964 5.3032036 -12.075904 7.898582 8.030568 -2.089208 6.9377837 8.042417 -4.0067344 -5.2369432 2.552982 7.302718 -0.056039654 6.1444826 3.1614249 10.147299 3.7618384 -3.2793577 -0.37103155 0.43772197 5.441048 6.224665 -8.2836 -3.6716752 7.7496996 -5.4924884 0.35519174 0.5500372 -0.8817767 -8.449934 0.5461747 -2.7195833 0.6694508 5.2516036 5.782211 10.491875 -3.4781764 -9.721882 3.1422555 -4.8128414 -5.225404 3.4138393 -1.7380699 5.342614 6.713212 -4.030168 3.2706034 0.45577124 5.1462574 0.8373691 1.5882144 -1.7394794 -0.6394632 6.6839337 4.8731155 -5.632535 -3.674484 1.1945678 1.8858776 -5.1331654 0.8325261 6.584202 0.9687665 -1.9055212 0.308489 3.4235332 5.6228094 2.679963 8.053622 1.1936439 -0.95415854 -0.6992553 3.2069943 3.5920544 4.0386586 3.627217 1.6888024 -2.27807 -1.1431509 2.962508 3.813775 2.347463 -2.9833505 1.3845217 -1.5430046 0.071224555 0.53478396 -0.7816737 0.8762245 4.6441865 -7.200275 3.5266142 -1.387309 -2.8721347 -5.047434 2.6200485 -2.608519 -0.41238225 3.0996597 -5.2769613 4.4543934 -10.414827 0.3647806 -4.4621277 -0.0188725 -5.4232993 2.3370547 1.9553837 -0.6763792 -1.8444394 -3.3300467 0.38409275 1.168703 8.003761 -0.5709695 -3.9339027 -2.711909 -2.598428 -3.4307406 -1.2553548 -0.23170686 0.5261735 0.26155174 1.246232 0.2989429 -2.9103658 3.6651764 7.325581 1.076219 -2.8880987 2.8580716 1.685219 -1.2017341 7.8086157 -4.4925113 -5.9466295 -4.019408 0.42442057 -5.0143743 -3.1059244 -1.9500318 -0.3274731 -0.22203365 2.4594073 -4.7487245 6.258791 -2.0705867 -4.703136 -1.8335567 0.71752834 2.416211 1.4856088 6.265678 -2.1025472 -2.5694327 2.5812995 -5.2524652 -6.8338323 0.43586278 -0.8561921 0.08164166 5.303632 0.29338145 -1.2618191 -2.1236265 6.9144382 4.4402266 3.4101744 -1.0586812 6.943896 -0.6453531 1.9103969 -5.909026 4.257569 -1.5822264 2.5596611 4.990123	8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoic acid is a carbocyclic fatty acid that is octanoic (caprylic) acid substituted at position 8 by a 3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl group (the 1R,2R-diastereomer). It is a carbocyclic fatty acid, an oxo fatty acid and a monounsaturated fatty acid. It derives from an octanoic acid. It is a conjugate acid of an 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate.
192802	-0.22708818 1.2658389 -1.1359841 -0.75350857 1.4989644 -2.6017547 -1.8401574 1.840457 -0.98229444 1.4399033 0.13724144 -2.4074254 -0.7467346 -1.7361814 -1.9082856 -1.4827317 0.4037872 -0.8306977 -3.273377 0.24840105 -1.0305833 -1.2338997 -1.5435448 -1.594902 0.19230264 1.2013273 -0.024942935 1.1495144 -0.8271324 -2.19002 -0.095815286 -1.0866656 0.473983 2.2494805 0.863289 -0.071468905 -2.0805998 1.5169499 0.9307172 2.0025609 -1.0310578 -0.23537955 -0.59913826 -0.41917044 -3.5519505 0.046217903 -1.2486237 1.7560979 -0.64796096 1.6840777 -0.49669355 0.25984278 0.54893416 1.32094 -0.07408356 -0.20481145 1.426194 -1.1097738 -0.65373284 -2.283157 -0.18918398 -0.1718094 2.183798 0.5041791 -1.4988239 0.8030939 1.3885262 1.2469116 -0.34556353 1.0639963 0.9586176 1.8433714 -2.6784573 -0.3974641 -0.9756307 -0.83588314 -0.7708876 0.48724115 1.0345594 2.6337717 -1.4740975 -1.4475449 -2.09803 2.3303232 1.406866 -0.22441325 0.35483545 1.3997886 1.6018288 -0.04200588 -1.2927884 1.3868814 -1.1644664 1.1004657 -1.4557117 -0.29395956 0.064026535 -0.7419522 -0.10252115 0.9752246 0.9727681 0.6210034 -0.9406828 -0.35479376 -0.029010981 -0.6458485 1.1221538 -0.49655747 0.35734493 1.3080525 -0.9887004 -0.16546363 -1.7138404 0.049987465 1.3219304 -0.9079421 1.6017158 0.37564194 0.35120773 1.5456812 0.8424045 0.012474701 -1.8955567 0.3236469 -0.48871768 -1.6149808 2.1714067 1.86369 0.7386887 1.0826817 2.8999157 -0.69430596 -0.72836614 2.2718465 1.4295548 -0.41519767 -0.47927588 0.8870758 3.8817756 1.1927025 -0.35938513 -0.8746631 0.4164255 1.6689852 2.2406752 -2.232146 -1.9397646 3.2971346 -3.3463874 0.57900536 1.222733 0.91717887 -0.93240273 0.011241462 -0.72887766 0.5698124 3.2510915 1.8550379 2.6798828 -1.149633 -2.7355626 -0.39193153 -1.1311979 -1.8285162 1.0191708 -1.6253741 2.8945012 1.3623002 -1.2956268 0.23663254 -0.40657943 0.9897971 0.983818 -0.19255039 0.5741038 -1.4978018 2.57335 1.8045185 -2.2509203 -3.1316223 1.1857356 -0.59769887 -1.2934316 -0.65070176 2.3207438 1.0349537 -0.5528381 -0.2821423 1.1773424 1.3801857 3.455557 2.200398 0.107890144 -0.8207965 -2.2592535 1.0099754 0.7227791 1.8934748 1.0272644 -0.2347771 -2.1032696 -1.5836899 0.6811807 1.4302373 -0.29071873 -0.705797 0.37842688 1.3104895 0.4160876 1.0908179 -0.21020792 0.84414166 0.16350947 -1.2127472 1.227272 0.49037 -1.5078177 -1.105809 0.7720682 0.42307663 0.42625177 0.3682201 -1.296046 1.5226806 -3.2980008 -0.06573227 -1.4077386 -0.69734055 -2.043924 0.8839157 -0.4739745 0.45695338 -2.6193538 -0.6074461 0.38774222 2.5027285 3.1190503 -0.5883035 0.58762074 -0.31652114 0.35781217 1.1982309 -0.18172337 0.9121097 0.37671456 -1.689865 0.8946072 0.5549839 0.07590586 0.8442157 2.34557 -0.40546614 -1.5647137 1.1540012 0.32432455 1.1099626 1.4486582 -2.5905323 0.17897166 -1.5420111 0.87880665 -2.1505854 0.00966844 -0.23372316 1.9812368 0.026359536 1.2174567 1.0371245 1.7965173 -0.6583989 -2.1346927 1.236827 1.8906156 0.46860602 0.90869164 1.0143213 -0.36296445 -0.91955346 -0.5073232 -0.16600147 -0.57319355 -1.4850298 0.10742472 -1.5491754 1.7885816 -1.3651643 0.47749713 0.3177408 0.5786834 -1.2807806 2.81721 -0.75356823 1.1769539 -0.22401361 0.33833578 -2.5496783 1.1328536 0.80146706 0.437819 2.205903	Beta-alaninamide is an amino acid amide compound consisting of propionamide having a 3-amino substituent. It is a conjugate base of a beta-alaninium amide.
440041	-0.9532843 3.8219573 1.2941614 -1.0291533 1.2469654 -9.59388 1.1156442 1.4761939 3.051987 2.64673 0.1328508 -5.7879877 -2.5036027 1.9413464 0.6049067 -1.9920688 0.666368 -3.6244662 -10.986063 5.59069 -4.3015456 -7.2629056 -6.3664184 -5.875577 -3.5547063 4.1823707 1.393124 3.5804818 -0.96488583 -4.91886 -0.3019475 -1.1378579 2.4001756 5.9915385 7.4427342 1.3650005 -3.9093509 5.8474007 1.3763444 3.1334362 -4.847053 0.04065999 0.12961933 1.6768584 -4.788822 0.31948525 -0.3312217 2.692449 -2.0685463 7.915731 4.0298285 -0.71478254 3.549501 1.7745557 7.2182837 -0.83352596 -0.383421 2.966804 -0.44761765 -1.4903513 -0.19847043 -5.8216033 2.205411 6.155597 -3.9337773 1.7663167 1.827082 3.1033351 -2.2140296 -1.6213036 1.3171924 2.4468944 -4.311555 1.2617202 -0.977009 -2.0988946 -5.7726216 3.9248173 -1.2780652 1.5572392 -5.404812 -3.041795 -1.6846713 2.5678215 2.3941824 -2.1490006 2.2669332 2.5579715 2.932187 -1.0972903 -1.0142922 0.69895387 0.32032734 2.6329663 -0.98220336 -2.1435153 2.6644685 -0.48384666 -0.7087565 -0.4014044 3.5465972 2.210731 -4.8760633 -0.4388934 2.2053618 0.5194126 0.21618214 2.3742533 0.07430812 2.1169832 -2.7306962 1.1496354 -1.0978118 -0.7493114 3.3124306 -4.535878 -0.3559624 2.1807487 5.7326555 5.3359594 3.3666131 1.880617 -6.080029 -2.0154757 2.0296907 -7.2634096 8.424563 4.6237845 -5.316927 2.1832826 3.0445647 2.1790328 -4.3129234 7.052565 9.216505 1.198559 0.76566774 0.17206386 9.005632 4.337757 -1.885715 0.8801585 2.7258515 4.1259255 10.827119 -3.9655766 -4.21306 7.4161105 -5.962331 1.4092973 4.0535436 0.90993524 -5.182253 1.8181442 -0.689562 2.6559417 7.4793463 4.6746283 8.052647 -3.0182042 -8.873225 1.1586882 -2.9495492 -3.026767 1.935577 -3.2771711 12.555689 4.7830224 -4.348216 0.20087764 1.2845702 4.1447597 3.5233693 -0.46208602 -0.77025485 -0.17072456 8.936658 5.161701 -3.3601532 -2.995344 -1.6638924 -0.7955455 -5.61109 -0.8498232 2.9741771 1.341856 -0.05555173 -4.8119736 3.0483575 0.7133327 4.830436 3.770922 0.92991805 -0.2057681 -1.5917808 3.73666 0.06748289 1.6976362 2.086234 -1.1651732 -2.6453283 -1.5756798 1.9865197 5.0104175 1.4306387 -1.0055702 0.9992425 -0.5046672 1.9760455 2.699133 0.7529832 0.065774634 -2.1054964 -1.387256 -0.18971679 3.5982647 -3.0153031 0.15735465 4.278404 -2.6915257 -1.6786547 0.7927717 -1.9910293 5.1265283 -6.873906 -3.1674852 -5.144856 0.39587218 -0.8230849 2.5544517 1.3377928 2.8668957 -1.300391 -0.37110597 -0.8521646 1.0036645 6.1653557 -0.34469315 -4.014589 -2.4155207 -0.5584677 -1.1343045 -1.0711529 -0.46222255 2.9608767 -0.8912196 1.0991918 -4.262164 -3.0769076 -1.1168003 4.3555617 1.8257884 -3.1536767 2.9687514 1.7062289 3.6016784 3.3463085 -8.4950905 -2.8254573 1.2795439 -1.9797584 -4.385981 -0.49886137 -0.63201344 2.1186118 -0.5866351 5.940558 1.4980557 5.9911137 -0.9695927 -1.4082425 0.122302555 3.3290946 2.805469 8.085773 5.400678 -0.44177192 -3.4075496 1.4265354 -0.3214016 -1.3364435 -2.4768775 0.660643 0.2227698 5.5657625 -2.9894536 -1.3862453 -1.3831191 5.8697076 1.4428812 5.504534 -1.9514686 7.299384 -1.391155 1.338264 -7.454112 0.69595116 -1.0249538 3.9320648 2.252999	S-(5-deoxy-beta-D-ribos-5-yl)-L-homocysteine is an S-(5-deoxy-D-ribos-5-yl)-L-homocysteine in which the anomeric centre has beta-configuration. It has a role as an Escherichia coli metabolite. It derives from a L-homocysteine.
134716627	-0.9172475 6.4119596 1.9157801 -2.5358553 -0.38071978 -14.477317 -3.7135983 1.1770443 3.092653 3.5856485 6.044308 -7.5879693 -2.375435 6.7885914 4.8771095 -2.0876043 4.2853103 -3.5479763 -16.374287 7.9653397 -4.6218204 -8.8053055 -3.840908 -7.7969217 -5.4563704 1.2664629 2.1943371 8.089822 -1.2180203 -5.1374364 0.05920282 -1.258267 3.5779603 5.504094 9.405642 3.2584925 -0.63294613 5.8777547 2.1899462 1.2684271 -5.9271913 1.8764483 -1.5128812 -2.6667876 -0.05434106 0.4770644 2.7916446 0.70996207 -0.94289887 9.072921 6.413911 -0.8146469 3.9038303 2.1722639 5.667947 0.11455892 -4.5571795 2.9262948 -1.579692 -1.1455432 0.46495315 -3.1118572 -1.3381424 2.3975487 -3.0135524 0.86662424 2.2307272 2.8129077 -0.3691508 -4.4780803 2.9802823 2.4693441 -5.1599917 1.7191107 -1.9237684 -4.86324 -11.136434 9.418665 4.0710135 5.284381 -2.2973266 -6.3573866 -2.3924592 1.5721669 2.2534654 -2.0238187 0.30531555 0.56792545 6.480193 -3.6839817 -0.9491314 -3.3450084 0.5009189 0.8781511 0.017504096 -2.632753 4.535385 0.21906397 -4.239633 -0.5496059 4.465976 -3.5254378 -8.730926 -1.5680919 4.9745817 2.7648168 -0.16073388 -1.0832385 2.8414063 1.5746357 -3.6842613 1.5902889 -0.6580782 -4.0241747 10.228733 -5.6509542 -1.8881869 4.125123 5.8865614 7.2390623 7.4522896 -0.104192525 -6.084994 -3.3108385 6.1109214 -12.0467415 8.884571 7.3059983 -7.57634 3.5086746 0.45377955 1.1411072 -9.510514 5.9879394 13.150409 5.282726 2.3689523 -5.72441 9.605691 9.301862 -4.0421977 0.77256143 1.109431 3.5050716 14.28326 -8.788792 -6.025323 7.9746456 -6.716056 1.5158798 7.450365 -0.6624864 -10.297384 2.243037 -0.46160173 3.7677302 9.18881 4.1620893 9.676355 -5.479515 -9.430281 1.1938622 -2.7974854 -1.9182189 7.5713525 -2.3762226 16.204071 6.2031345 -5.551091 -1.2998544 3.048181 6.4841223 6.280232 -1.9412516 -0.7121544 0.46134195 8.778889 5.288065 -3.0218356 0.08337206 -1.725138 -1.5659885 -9.973604 -2.0486567 1.7678243 -2.2925856 -2.635402 -2.9161232 -0.07735106 -0.6025465 6.594206 2.6042082 2.365354 3.4408581 -1.8803211 4.4489236 5.359372 -0.8636619 1.3799396 0.23308767 0.94827473 -3.1125941 3.3812065 7.1916995 1.8699296 -1.0390888 -0.7473765 -2.0241072 3.5904126 3.8754506 -0.3528903 2.7014985 -1.448794 -2.7588818 1.9486978 2.597163 -1.474967 0.08568162 3.0831048 -4.3506308 0.18967943 -2.6991735 -5.4024544 4.2827377 -4.39627 -3.01057 -1.4531935 0.7476506 3.084164 0.01489529 1.6932766 6.21907 2.214542 -0.25821823 -3.5216374 -1.9039536 3.2658079 -0.77137053 -6.711925 -3.3472867 -1.9686095 -3.8844006 -2.21227 -0.40846044 4.5585914 0.5052545 0.68324125 -1.9826353 -3.0912185 0.62820303 2.7967737 4.4545217 -1.8226743 2.6479442 1.0201267 2.449543 2.8626866 -8.094209 -2.725804 -2.370307 -2.893961 -6.073747 -1.32742 0.8653024 -3.4309266 -0.71728677 4.520891 1.5428495 3.8296332 0.088902876 1.0722436 -0.67864126 1.5555028 5.7570777 9.397266 6.6315765 1.6123658 0.0764285 3.1768665 1.8002557 -4.4121013 -2.9819481 -1.0177579 2.6924038 5.987188 -5.2820554 -0.1899627 -2.5265107 7.6134744 3.6090944 2.3249388 -1.4015073 9.506885 -1.8922323 3.2912903 -7.677684 0.31846145 -1.3515103 5.8317475 4.7402954	4-O-beta-D-glucosyl-trans-caffeate is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-O-beta-D-glucosyl-trans-caffeic acid. The major specides at pH 7.3. It derives from a trans-caffeate. It is a conjugate base of a 4-O-beta-D-glucosyl-trans-caffeic acid.
5459830	0.5880169 1.4940299 1.5071473 -2.5079298 -0.7619089 -2.0808346 -0.56281555 1.6241245 -1.1528305 1.7417667 1.3320063 -2.115028 -0.63278854 -0.7852965 -0.9901972 -2.339056 0.039398663 0.2308523 -2.255929 0.70214766 -2.5845325 -2.2309358 -1.618117 -3.5864494 -0.6590101 2.0729141 1.0731595 2.3152826 -1.1892912 -2.7113876 -1.032344 -2.6421576 0.12926383 2.1943886 2.1738627 1.2207458 -0.9179322 3.9748585 -0.5021589 3.1566052 -1.6632364 -1.9660802 0.73326874 -0.22447316 -2.8011422 1.1487143 -0.24710496 0.93630695 -0.5970829 1.8797739 2.0059173 0.5048895 1.9343623 2.0722702 1.2663316 -0.8845948 1.1607416 -0.8083026 -0.37343195 -0.8211945 -0.12100631 -2.033108 0.53996867 2.0401366 0.45666552 -0.09418894 0.68499666 -0.6010426 1.0879685 -1.0402461 0.85319114 0.90521955 -1.782553 0.20516162 -1.8288797 -0.97879434 -0.7513346 1.3214341 -0.15412426 0.14487916 -1.3316119 -2.3214307 -0.781057 0.6411762 0.8971301 0.10625044 0.12713869 2.1559854 1.7919927 -0.66437477 -0.36277506 1.8425312 0.6994346 0.22260298 -0.55572236 0.060243137 0.6511847 0.040909775 0.26940474 0.87161744 1.4213474 0.4882354 -2.0134358 -1.0463539 -2.5918334 0.89529467 0.2356263 0.073930904 1.2112361 1.8192971 -1.6097258 0.7049282 -2.2149677 -0.6263476 1.0163705 -0.5883924 0.54936606 0.37075904 0.85048753 2.5395815 3.3416378 0.320166 -2.3531137 -0.5171711 0.07719016 -2.808937 2.1834147 2.5687122 -0.10044667 1.1817721 2.6724439 -1.6865311 -1.8147258 1.046674 2.1058288 0.529137 1.2254773 -0.028005809 5.401911 0.44553423 -1.920089 0.5277595 0.26059872 2.4522085 3.4396276 -3.870967 -1.3676171 2.9865108 -1.6390202 1.3247342 1.2503842 0.08704662 -2.6886427 -0.008869315 -0.8460742 1.0041752 2.9764683 2.4578912 4.045688 -0.20633179 -4.327997 0.70669305 -1.4204259 -2.4103878 1.6845031 -1.5048211 2.4269702 2.0966039 -1.9674761 2.2714114 1.0977156 1.8420342 0.49961126 0.27450532 -0.47715724 -0.5458976 3.412974 2.294496 -1.8385915 -3.4653704 1.1426368 -0.29149064 -1.985296 1.04124 1.4614199 0.3254402 -0.6929583 0.91582346 0.7404568 2.1254363 2.2049322 3.8738275 -0.5443099 0.75983834 -1.717085 1.1205802 1.0896273 1.9282776 0.77834386 -0.34750104 -2.6983542 -0.5500933 1.696 3.1373484 0.058090024 -1.7364967 0.4556346 0.58275807 0.53264457 1.2484764 -0.800338 -0.054969557 0.33686483 -2.3273187 1.0309572 -1.080801 -2.8971193 -1.0990508 2.1900392 -0.44959253 -0.5490399 1.2617444 -1.9691808 2.400917 -4.38412 -0.35999015 -0.37193877 1.177338 -1.7630357 0.5168461 -0.18750894 0.40806395 -1.919852 -1.0414755 0.47215268 0.12067638 3.3094478 -0.32044214 -0.93488467 0.51525295 0.8374696 -0.71120894 -0.22313076 -0.9732164 1.9912951 -0.20313063 0.5999281 0.4766974 -1.2701982 1.0327624 2.9852736 0.2025781 -0.650277 0.825261 0.55699795 -0.8665926 2.4018602 -2.2320194 -1.628971 -1.8070234 0.81235063 -2.5840895 0.307658 -0.6831077 1.0079561 0.67751825 0.81866974 -1.176694 2.3943038 -1.3576306 -1.6563497 0.33840418 2.5568113 1.9518881 1.7013333 2.6828866 0.31615877 -1.4063549 -0.14382547 -0.97477585 -1.8987986 -0.09359282 -0.6524178 -1.8487339 2.9897232 -0.45158508 0.38624296 -0.47682914 2.1667514 1.0900807 3.665545 0.8482634 2.114023 -0.582538 0.4610785 -2.8552957 0.5914508 0.12852918 2.7725437 1.8809257	5-hydroxypentanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 5-hydroxypentanoic acid. It derives from a valerate. It is a conjugate base of a 5-hydroxypentanoic acid.
71464587	7.286115 7.755178 -0.6740477 -8.545706 -4.127047 -5.1979733 -8.470368 7.1391277 -6.0643406 4.0651307 4.899366 -7.536355 -4.896516 4.4620967 -5.5061293 -4.1714735 7.504149 1.6018491 -1.2850269 5.9440765 -8.62386 1.7104006 -13.896883 -13.1979475 0.41289568 2.0896666 4.580913 11.884309 -6.6973715 -6.043371 -3.32255 -3.0011086 -1.0521326 7.743665 1.9412 1.3990508 3.771543 8.659293 -3.606286 4.8590264 -9.919781 -5.4801025 7.369192 3.1009972 -5.866335 5.4821305 4.4201074 -8.371722 -2.8563147 -2.886342 6.808967 1.6406251 3.2149882 2.2605078 -2.3192215 2.258559 1.546216 -1.5138685 -5.397001 -2.0105808 7.8021297 -6.1991076 -1.6729206 7.55239 -2.6511002 2.159184 -0.46282142 -3.0551906 3.4575016 0.89346254 3.4205272 0.6836447 -5.330898 -4.129261 -4.0435367 -2.6971679 2.4525802 7.765178 6.0843163 6.463594 -6.886247 -12.678875 -1.6934589 5.0163794 5.71838 -8.605383 -0.26163054 9.043623 8.449214 -4.4805536 -4.2382135 0.873513 -3.8975098 1.8807027 -9.639346 7.8492775 -7.4272184 -2.710823 -5.1254644 3.265941 2.6352801 -7.568705 -8.859426 -4.948305 -5.6840887 1.3945601 -3.1110811 -3.8139448 -1.4699677 6.364675 -1.015348 -0.82004625 -5.3254848 0.61107993 11.016671 -5.6141834 -0.94661665 1.4995582 4.46947 6.2374773 2.5629005 -2.2851021 -5.8716326 2.5379658 1.4480227 -7.3193135 8.688938 10.590184 2.6568127 3.942884 4.8352065 -2.2634392 -14.879027 8.214168 8.63459 1.6439041 3.6800094 1.0571395 12.127159 0.9488109 -2.9304051 -0.6922597 5.1200776 7.1196404 7.598773 -5.530624 -5.6555433 11.366691 -1.2740705 2.8668249 2.3747437 -1.6040949 -2.6544762 -4.374666 -2.0383735 1.1716952 5.1944413 5.360761 8.450683 0.47245777 -11.830057 -1.7058394 -12.40042 -7.04131 -4.100883 -13.655567 13.886635 4.8910847 -3.5549896 2.7574713 -2.7314703 -3.112899 7.7672334 -0.95521295 2.1828532 1.1402087 4.107194 7.276184 -5.738542 -2.2747033 9.330667 0.9506798 -4.785809 3.8950143 5.096079 0.0697627 -1.0395217 5.300538 -0.77778435 7.3172708 13.685493 1.9851637 4.733552 -0.7404072 -9.95783 2.8162346 0.94245946 1.7654594 2.318987 -0.54703736 -0.9607645 -1.8392385 0.8817159 4.5590615 1.5920367 3.2375941 7.7667656 -0.57025546 1.1161608 8.010577 3.5790884 -2.3386507 0.22180879 0.871236 9.646701 -5.4159937 -1.875993 -11.525793 -2.2731895 4.0774145 6.505942 -2.7935688 -7.407728 -2.803735 -9.446606 -4.457143 0.2535485 -1.048859 -5.465963 0.9027971 -1.7421042 -3.2651806 -2.212821 -1.7611074 5.286584 2.730066 3.5084147 0.5902462 -0.13663009 -0.5012773 5.4692893 -6.650847 -10.658757 -1.5283428 -1.7348683 -5.881813 0.7884081 6.699051 -7.759707 0.6114958 16.464193 5.26025 5.1848545 0.48210752 -5.388167 1.8151224 7.6174865 -5.3884487 -0.70738244 -10.595799 2.0779078 -5.27133 -0.8349563 3.7750874 -3.3707507 0.83135945 -3.741299 -3.1834753 6.229635 1.4827408 -5.489068 4.3837647 5.6440916 8.075477 11.414039 -4.431501 -5.0122824 -5.2989874 -14.778286 -3.6012678 -10.21106 0.45245397 -4.6283016 -4.352067 4.1487103 -3.2531912 3.089206 -1.7840375 1.6444509 -4.312942 9.776527 -4.1643085 11.636306 -5.32536 -0.39215466 -10.289939 -1.6608446 -0.17075771 5.8696823 4.5213013	Gadoteric acid is a gadolinium coordination entity consisting of DOTA in which the four amino groups are bound to a central gadolinium atom. It is used (as its meglumine salt) in magnetic resonance imaging (MRI) in brain (intracranial), spine and associated tissues of patients ages 2 years and older, to detect and visualise areas with disruption of the blood brain barrier and/or abnormal vascularity of the central nervous system. It has a role as a MRI contrast agent. It is a conjugate acid of a gadoterate.
157922	0.018139377 1.649673 0.081888914 -2.0353355 -0.3120424 -3.257448 -1.0996332 1.2673606 -0.90969276 1.1201413 1.4985775 -2.430183 0.4545753 -0.98275846 -1.456608 -1.7144567 2.0178635 0.3602404 -3.5590553 1.9241949 -0.9604933 -2.440975 -0.81725895 -2.8868835 -0.8284646 0.79621476 0.58797 2.8004587 -1.531767 -2.7480378 -0.37172166 -2.210949 0.45430803 3.24845 1.4070702 1.760693 -1.3916552 3.707998 0.7497062 3.3875823 -0.7649149 0.27292672 0.033525556 -1.1976331 -3.5604215 -0.5498362 -0.6059987 0.9554993 -0.85230064 2.606083 1.5492845 0.07726246 1.2397732 2.2308035 0.9209281 0.09351127 1.4366884 -1.4378128 -0.7016608 -1.5586432 -1.1312469 -1.9293649 1.4632394 2.9316175 -1.588274 -0.028706908 1.1510847 1.2282926 1.9191864 0.9570758 0.54188716 2.7376359 -2.7655714 0.9463346 -1.0280422 -1.1137208 -3.0754702 1.8933046 0.9663224 3.044311 -2.6752985 -2.4436102 -1.3936167 2.320933 2.0248291 -0.8233444 -0.45262185 1.468671 3.3734787 -1.1590589 -0.9487557 2.0981045 0.67844903 2.6025963 -0.6445089 0.41817757 1.4700198 -0.7327492 0.6837765 -0.028495029 1.1457607 -0.5698058 -1.901509 -1.9632075 -1.9118488 0.43862498 -0.04699676 -3.11687 0.6223368 3.0804436 -1.7061291 -0.6033514 -3.6001844 0.450947 0.7090949 0.0190273 1.0068228 1.0631199 0.3860259 1.7029085 2.5150084 0.03994512 -1.7671139 -0.6873938 1.2216427 -4.176648 3.7708204 2.341995 0.21557334 2.5586708 3.5622087 -0.91770434 -2.1796312 3.215864 2.8600042 0.05484841 -0.24705769 1.4983225 5.6421824 2.3070004 -1.2591221 -0.09347291 -1.1409607 1.7843006 3.4037182 -5.105045 -1.9599344 3.48831 -3.0869632 1.5214168 1.3058193 1.1294904 -2.5217795 0.6580652 -1.103782 1.5489281 3.521748 2.792346 4.807872 -2.072301 -5.5658326 0.26465604 -1.6756788 -2.512144 1.5174402 -2.17873 4.0615892 3.1229281 -3.245833 1.6161472 1.3924626 2.2379465 0.89675564 1.0171416 0.17785256 -1.0592875 4.755679 3.1770906 -3.1843998 -3.7813315 2.471994 -0.63816386 -2.2103946 0.46846682 3.2563539 1.1426024 -2.4149034 1.1319536 0.6279651 2.285817 2.6913228 3.0178785 1.1877415 -1.4714675 -1.3884642 -0.08786306 2.3051724 1.9949931 0.8598769 -0.38899398 -3.1214447 -0.69904274 2.0376308 2.381396 0.36848715 -0.8449516 0.73176634 2.2428627 0.92074734 2.415828 -0.7958189 0.21115994 0.5473937 -2.5097287 1.1356124 0.26307192 -2.7616446 -1.4555271 2.2515397 0.36626658 0.35362262 2.731351 -2.2836916 2.4496021 -5.03187 0.6900924 -0.6459635 1.6610601 -2.4874895 0.5125466 1.4221153 1.4776673 -3.2133963 -2.8048828 0.9799241 2.3875346 3.3793576 -0.44732872 -1.4865909 -0.45272064 0.5408648 1.2148892 -0.11468047 0.004234113 0.1043362 -1.9375571 0.4745619 0.25331137 -1.0666449 1.0558586 2.5872126 0.17055032 -1.3251357 -0.986014 0.33352593 0.089889094 2.2538714 -2.1293473 -0.01264411 -1.6510062 0.61168885 -3.4182673 0.029309306 -0.19305506 2.2610548 -0.008209273 0.5416523 -0.14386334 1.6006225 -1.7941061 -1.8218641 0.40591896 3.113 1.9249462 1.7743601 1.6406262 -1.0143855 -1.3448228 -0.007961273 -0.09262258 -3.196301 0.32942572 -0.8786438 -0.5146313 2.2219396 -0.17319153 1.6505997 -0.6844243 2.1278458 -1.1153281 4.408859 -0.04286859 2.9411738 -0.79926395 0.52512956 -3.3344698 1.2147164 -0.11577476 1.2532843 3.2097623	Methyl 5-aminolevulinate is the methyl ester of 5-aminolevulinic acid. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application (often as the hydrochloride salt) results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has a role as an antineoplastic agent, a photosensitizing agent, a prodrug and a dermatologic drug. It derives from a 5-aminolevulinic acid.
71768123	-0.3995892 2.8524375 -0.19155344 -2.55954 -1.9062538 -3.9554663 -0.2579465 1.8010784 -1.704204 1.6533641 3.229191 -3.5037847 1.2459954 2.9962852 1.768429 -2.529137 -0.35885468 -0.972607 -5.295184 3.1118224 -4.3712244 -4.0837436 -2.7088847 -4.233749 -1.411566 0.99370617 -0.07970834 3.1775603 -0.60468817 -3.9977632 -1.2255368 -2.9981768 1.5415922 2.4329379 2.5400302 1.6979889 0.4747121 1.5115178 1.085608 1.7695534 -2.3977678 -0.26997972 1.1589012 -1.9059373 -1.5320709 0.55307317 3.66229 -0.98155046 -1.4329746 2.2332933 4.8803763 -0.5064076 1.2674078 2.1686497 0.8798195 1.1189514 -1.3532407 -2.3165958 -2.048932 -0.5626773 -0.98338175 -1.1946789 0.46188328 1.3110744 -1.7801801 2.4893985 0.4483357 -0.18145815 -1.3659537 0.1273661 0.88966453 2.8621082 -2.0455709 -1.4201219 -2.6526105 -1.7274141 -3.8786094 3.0280855 1.049138 3.075368 -0.15463844 -2.8720546 -0.5544075 0.44051182 0.27686742 -1.3785176 0.4512002 -0.028620541 3.838163 -0.5551975 -1.0676228 -3.053644 -0.34068018 -0.09915407 -0.35610366 1.6967926 1.5175954 0.05728574 -4.317308 0.01703377 1.3480124 -2.3285367 -3.179194 -1.2526754 0.7360801 -0.3972563 0.030173287 -1.2619203 0.037726086 1.0835998 -1.1933365 -1.3977005 -1.6304286 -1.406671 3.315943 -1.0365766 2.3411145 -0.51130784 1.5157063 3.6795568 1.5584038 -0.6229443 -3.3608625 -0.44244006 1.5743026 -3.9437706 3.2366693 4.6264925 0.40975958 0.700433 3.5031686 -0.064304665 -5.130135 0.5028331 4.680635 3.0608082 0.6704709 -2.2877133 5.6038103 1.776916 -1.6563954 1.8270327 0.8457538 2.9601257 6.3264184 -4.683514 -1.9059741 2.28349 -1.7159178 1.3301208 3.5454135 -1.8392942 -6.810354 0.5950203 -1.027014 0.7377695 4.0489187 1.2115726 1.3086003 -3.3975546 -1.5979053 0.80819887 -1.0426338 -2.081161 2.0656617 -4.030958 7.2444386 1.8774393 -2.6691403 0.5038545 0.34878772 1.2820389 2.4791646 0.14141196 0.94666654 -1.5676574 2.9707386 1.5420346 -2.2285917 -1.9552228 3.1446955 -0.6025352 -4.420013 -0.5569235 1.287775 -1.0509121 -3.7394302 1.9475971 -0.38327765 1.5150586 5.373669 3.0927517 0.6327373 -0.118464105 -2.532599 -0.58424485 2.6435502 0.12309797 0.4725707 -1.155618 0.014374524 -3.506463 2.3975809 3.600661 -0.18146878 -0.44702685 1.1089646 -0.973491 3.0875118 2.7361245 -0.37843585 2.2323818 0.47613147 0.046624824 3.0683143 0.75247633 -2.6782832 2.1081715 1.630267 0.113787115 1.6824902 -3.3994818 -3.0054073 0.40750688 -4.5809636 -0.78268015 1.1249235 -0.44151545 -0.28250775 -0.7940998 1.673335 4.899605 0.11717209 -1.0184968 -0.003993133 -1.4853246 -0.9210312 0.37181807 -0.1147047 -0.47557586 0.5966668 -2.8071265 -2.5536754 0.31478864 0.94545126 -1.7886214 1.4487234 0.44411105 -2.3374233 0.2136837 1.6582764 3.0975723 2.0466397 2.161757 -0.46909726 -0.39741045 1.4893049 -3.051905 -0.5689117 -2.433111 -1.051704 -2.0115542 -2.6753798 1.5536839 -2.1709905 -0.043507785 0.1538995 0.7373797 1.8608732 0.011671424 -0.2720482 0.8080114 1.3793019 5.1056566 4.858276 -1.4980648 2.9650123 2.318059 -0.111085266 -1.0074494 -2.1918316 -2.625616 -2.9824052 2.3115027 4.410217 -2.6430554 0.370685 0.37111712 1.9677244 1.2856023 3.4888473 0.6571852 4.1730103 -2.2744555 1.2407738 -3.4039097 0.23079649 -0.8071858 2.8378878 1.1936951	(+)-(S)-alapyridaine is an iminium betaine that is L-alanine in which the amino group is replaced by a 5-hydroxy-2-(hydroxymethyl)pyridinium-1-yl moiety. It has a role as a flavouring agent. It derives from a L-alanine.
71728363	-1.5742555 5.476667 -0.56205064 -7.830106 -0.54387003 -10.211523 -1.9938704 3.8245008 -5.3857956 0.82626647 4.6389894 -7.1440296 0.77928334 -0.80177283 -0.51090896 -4.150839 -0.56873703 -0.7065039 -8.93189 5.655984 -7.8666286 -4.7743983 -1.7159978 -7.302204 -2.1078243 0.43822035 3.086422 4.1926737 -3.7157447 -7.4114285 -0.6846448 -3.7544801 1.5087641 5.51476 1.4294324 5.9523253 1.0559423 4.212395 0.6240651 8.210127 -4.0368075 1.9267893 -0.33155426 -1.8194383 -9.528716 -1.5933481 2.821366 0.9472503 -3.2113843 5.7500315 7.027666 3.2600396 0.2583698 4.4396167 2.8975081 -0.83185035 2.563216 -0.3654285 -2.1203856 -1.7979131 -0.57124615 -3.4807134 6.1990924 4.83677 -6.289995 5.5952764 3.5894938 2.3402367 -0.16502264 2.1559641 0.49926916 6.650095 -6.8866396 0.43004388 -4.1017227 -0.76695704 -4.552972 0.7260573 1.3803198 8.074443 -5.909411 -5.053853 -1.4642925 4.6080594 3.261849 -4.6820645 0.19256309 3.0808136 5.707043 0.51052505 -1.3109472 -2.3080463 -1.738118 5.2179813 -0.39999312 1.9036485 0.2593608 -0.89826864 -7.1798134 0.7584129 1.3384259 0.7259201 -4.4745064 -5.324279 0.71889293 -3.0528336 -2.658668 -1.5186168 -0.8039738 3.789629 -4.577628 -6.510464 -7.1232386 0.29752424 2.1416118 -2.9673376 4.63057 5.5919404 1.5546732 5.626608 1.2815108 -0.976908 -5.820393 -1.4380962 6.090919 -6.883016 8.490435 10.068087 -0.44239128 0.3802306 10.075052 1.7984687 -7.69258 5.961116 6.66071 -0.6533952 -4.108712 -3.226365 10.051783 0.18740058 -1.4991165 -1.8790737 1.2353524 6.041153 11.778636 -10.861161 -1.8705971 3.961242 -6.264418 1.05993 6.0795007 -4.0739594 -8.332794 2.9671307 -1.2152494 0.7772008 6.6655927 2.7863944 5.530652 -5.563106 -7.957803 -0.2363504 -3.3661864 -6.0843835 2.6275654 -6.983082 13.99716 3.7225509 -4.1825213 -1.1531769 -2.394057 3.4545841 5.0646496 1.1881256 0.6190651 -4.141533 12.496903 6.7620034 -10.966548 -10.48583 8.53129 -2.667565 -6.777029 2.9151926 6.6890793 3.9607513 -5.8064375 1.9220499 2.4754133 4.288429 9.469109 4.289488 2.6991873 -6.066758 -3.990205 0.13254206 4.29703 2.9183354 1.3453631 -2.6290512 -5.2929964 -6.5591207 1.6568719 4.917074 -0.7374285 -1.3217999 5.6665335 1.7340398 6.7609186 4.7961736 1.837492 3.1242673 1.1045336 0.06993424 4.42451 2.688611 -7.926951 0.5332078 4.0279174 -0.6812368 0.40284258 0.38645357 -6.1245923 2.5226114 -10.049383 1.5850899 -0.31771815 2.5631516 -5.93314 3.2031417 1.4839963 6.305502 -5.5312004 -3.2437615 1.3345954 1.9794714 2.2317603 -0.25424954 -1.2455842 0.23585036 2.8083432 -0.35611498 -1.5358443 -0.5218544 1.6741189 -5.372147 -0.47885004 -1.419602 -6.396352 2.1430886 6.851042 5.7860723 -0.33962655 2.2254393 -4.9000945 0.56621367 8.208168 -3.950347 2.7183278 -2.0835984 0.4053766 -6.0754347 -3.1996212 0.85467356 -1.329192 0.24484104 2.6331625 3.2150006 4.9972696 -1.5918431 -1.1553253 -0.30563623 3.6047988 7.0922537 9.392697 -3.5912042 -0.31754163 2.674547 -3.5848846 -1.5647583 -7.4134946 -2.2627668 -1.4023211 5.7317204 6.7266383 -1.1799994 3.5409033 1.0684162 4.551022 -2.5884821 9.917286 -1.9450176 6.3432693 -5.0183215 -1.7044809 -6.914221 0.6317327 0.20984986 4.4048433 4.272103	Phe-Ala-Asp is a tripeptide composed of L-phenylalanine, L-alanine, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a L-aspartic acid.
134716600	-1.1936094 8.116984 -4.3654304 1.0670737 -4.4440494 -4.411564 -11.62431 0.80671793 -4.512099 13.098694 9.0524025 -7.420132 5.3397245 18.728918 8.256381 0.03708744 18.823973 -0.5052459 -17.02644 9.237507 -5.422085 -5.5166035 -7.8438206 -6.8401203 -8.233395 -2.4791946 -1.7536451 19.897724 -4.538323 -7.685719 -3.0285258 -0.5912757 0.7902678 6.3050885 11.762609 -0.90243983 0.71077627 11.8257675 -3.8425202 -0.49580252 -3.9369001 2.13348 11.277225 -4.0954123 -0.7592876 -9.24299 6.469455 -5.8864064 -2.1530652 4.3784084 11.70642 -8.499964 11.07663 3.326434 1.0056648 5.935075 -8.122779 2.8019109 -7.06567 -1.0239196 1.9064752 -1.0002537 -7.491087 16.09137 -3.2834013 0.8203975 -2.881656 3.2237792 3.8175406 -3.3321016 -3.9727397 9.052658 -9.807253 -1.0112131 2.8533468 -4.674032 -11.047777 11.69604 11.806372 15.088731 0.6965444 0.8527606 0.14512843 12.537318 -3.4238305 -7.4863024 5.890271 -9.569734 13.057262 -3.4341698 0.2944197 -0.77526903 -3.5078268 3.887506 -2.74555 2.5268638 -1.5250076 -0.115646206 -11.542716 -4.5894814 2.8160703 -12.456729 -14.013167 -0.31183088 9.51466 6.072802 -1.0511842 -14.492172 -1.8487082 10.339509 -4.6432643 -2.2449996 -1.7402669 -4.8599763 10.928959 -12.250778 3.64922 -3.126892 7.820898 13.786776 3.0555038 1.5494597 -5.92264 -2.0868251 15.268545 -17.830517 11.154955 3.107305 -1.2404292 9.774909 6.831196 -6.095295 -17.210514 2.2704413 14.570648 5.472516 0.5594547 -6.3946495 9.355874 15.385421 -12.469534 -0.871299 4.5017166 10.299494 12.843782 -10.613664 -5.9359465 4.1466355 -16.538963 5.8355694 0.05745718 -3.9113684 -23.593206 5.64818 7.326816 -3.8949668 5.0395503 6.178883 8.402274 -11.937361 -3.7866604 8.6796665 -4.0073776 -7.304266 -5.4355702 -2.9364595 12.691224 7.5232368 -6.0293546 -6.5478125 -8.231375 3.2065256 4.262235 -4.043634 3.0191422 -7.743058 1.8326423 4.866725 -2.4157457 1.6384015 8.448983 3.2027588 -7.8899636 -6.959373 14.731052 -6.7076526 -23.219894 2.868818 3.4062388 2.0480397 21.103914 5.699717 0.04705966 -6.5464563 -3.4555619 3.11851 15.82135 -4.278515 4.7557836 3.8625484 7.3279305 -12.277051 10.352745 6.7263823 0.58120364 1.838131 4.861397 -4.629523 10.931947 9.5123625 -4.5031786 15.524437 -1.6737379 -10.906452 12.983776 2.40966 -1.2178473 -0.64023113 0.42856312 -1.4101486 7.193362 -10.636114 -5.4526362 -3.060047 -14.423585 -4.620695 0.59081054 -5.421608 4.9376326 4.0353584 0.30380312 9.358076 11.384627 -7.2639 1.1757435 3.2267342 1.17203 -0.9094072 -3.4235883 -11.12119 1.3606777 -8.241125 -5.9076138 -2.4647124 -9.32477 -5.535639 1.8835278 5.9339886 -6.7934704 1.518794 3.2203934 10.996832 0.9727506 3.5806723 -2.664261 7.3625994 12.076696 -17.615221 3.593153 -4.97908 -7.127904 -0.82063 -14.828457 -6.5979095 -19.361559 -3.9782484 3.5479167 1.4728245 6.9058566 2.1084065 -1.5268229 -5.9463596 -2.3230076 22.533241 13.926965 -12.086618 6.505636 15.0898905 -1.8566163 -13.042822 -23.144382 -14.4620905 -14.46733 8.751124 1.8859057 -13.601215 -8.343811 -1.0009925 15.548261 3.7330165 7.0991726 1.331548 20.662876 2.8646634 -0.27931008 -8.348 3.7928567 -0.20625949 5.549002 9.237792	Hapalindole is any member of large group of hapalindole-type alkaloids that are bioactive metabolites of the Subsection V (formerly order Stigonematales)in the phylum Cyanobacteria which have either a tetracyclic structure based on 10-isocyano-6,6,9-trimethyl-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole, or a tricyclic structure resulting from the cleavage of the bond linking the indole ring to the dimethyl-substituted carbon. It has a role as a bacterial metabolite.
86289177	4.660585 7.671781 2.2399437 -6.195855 -2.3648067 -5.0702057 -6.7600226 1.3125298 -10.998993 8.255066 14.048073 -6.047304 5.3270345 1.0636628 1.2834071 -4.30351 5.393689 6.57343 -11.037345 1.8524473 -0.9065889 -1.2654933 0.7456334 -9.792788 -5.038304 5.8757424 2.351956 12.0776825 -4.9903603 -6.6451674 -0.8600546 -7.0589304 -4.0918536 4.455936 14.175701 7.6635094 0.134377 10.140408 -0.19596875 7.1332765 2.4686117 -11.149482 -1.7913704 -1.5439152 -8.749108 4.044642 -0.09891386 1.4509978 -3.5412347 3.702363 9.42429 6.2703967 8.627913 7.184375 2.6192613 -6.167813 -1.1306856 0.1634339 0.35473862 -4.3444257 0.86472756 -10.017745 -1.7034264 12.833002 3.6972728 1.4484767 2.1295652 -1.0234357 5.660473 -11.4879265 5.0335207 -2.5536287 -4.7744255 0.8634182 -1.9245034 3.9908712 -2.900357 8.619616 4.635215 2.3015378 -3.9687486 0.32627425 2.9594285 11.62858 2.1813235 -0.6780086 -2.2619712 0.20309974 10.07508 -9.023305 2.1018112 4.1745653 8.654743 -3.3996904 -3.1399965 -1.0219679 -0.6765188 1.0483993 2.2241156 4.194131 4.43159 1.1584011 -5.7370768 -1.4304785 -9.354078 6.6204267 -0.2852666 0.33801088 5.5303774 7.6417727 -5.1465726 1.6530117 -12.226866 -5.320986 -1.3133881 2.8634222 -7.825634 7.725294 7.424409 9.555561 15.975856 -0.20758882 4.7090116 0.6407388 9.624072 -19.997925 9.219473 14.298874 -5.181485 11.390167 10.826903 -9.1686 -4.6704545 2.3423767 8.345337 -4.434872 4.216351 -0.60941833 12.280883 4.706775 -2.9192586 0.2777303 3.4093885 5.077263 9.0044985 -16.009129 -3.7359512 10.499525 -7.825289 -1.076375 -1.6135751 -1.9496278 -11.033011 1.7607034 -2.5374238 1.614785 -0.15761802 8.543275 14.78582 -3.3204968 -12.130588 6.851047 -1.0518245 -5.7206607 10.459778 0.43898305 1.2590646 11.161638 -3.9648983 6.6201334 0.27167785 7.254026 -0.7764238 4.345186 0.24258068 2.7328727 11.8644495 2.6348112 -6.7377644 -5.70137 1.1059237 3.3971617 -4.2042823 0.18384504 8.02753 1.9699817 -4.4655576 -1.500206 4.589369 7.797549 2.0342865 11.97067 0.70721203 -1.6267627 2.0379958 6.3651185 6.8171678 4.804494 6.344304 2.6774988 -0.81656027 2.1113362 2.6133208 0.08651745 3.6466506 -5.6351976 1.0531687 -5.01243 3.1380126 -2.48984 -5.216259 2.8766594 7.903592 -10.483723 4.995145 -5.184761 1.1860809 -8.696668 6.099218 -4.467122 -4.345103 10.810797 -7.02538 4.0868473 -17.689262 5.656776 -8.074332 -2.6779363 -5.5350266 5.122338 5.4656076 1.6580513 -1.244956 -5.932254 3.5472937 0.43332154 11.468977 -3.8140287 -8.222534 -6.1268935 -2.1507878 -1.3436136 1.7687359 -2.4709373 -0.18636435 4.9979568 -2.05475 1.5033039 -4.6408052 13.722504 9.980008 1.6387689 -1.5837826 2.2357204 4.899375 -5.9486785 10.980803 -2.9845772 -9.620953 -6.906659 5.873581 -5.0731797 -4.130878 -4.5078273 2.4565563 2.873489 6.938591 -4.865717 9.642083 -2.6185136 -5.988592 -1.9238338 0.99700725 3.6340744 -2.8590705 13.521036 0.18030208 2.3297877 7.950196 -5.614303 -7.948816 6.9169755 -4.6618924 1.4600806 8.09353 9.139007 2.1317735 -6.089413 7.045015 8.217445 6.114126 2.5395062 5.402443 -1.1667836 4.8097334 -1.1448636 2.7102177 1.4338479 1.0579371 1.7171633	(4Z,7Z,10Z,13Z,16Z)-docosapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a docosapentaenoate and a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl derivative. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
91742	-0.4556352 3.2116256 -0.24022079 -4.9182887 -0.60447675 -3.8677845 -5.1485023 0.20383906 -3.5291085 0.5946756 7.0473375 -5.6317315 2.5996919 3.4061415 1.6292204 -2.1601346 1.0279667 0.1722692 -8.492768 4.035961 -3.5976877 -0.6887568 0.9051493 -5.4598937 -2.6032093 -1.6377115 -0.6436839 7.5142813 -3.3238473 -4.8896723 1.8285942 -1.9755328 -1.2479726 4.470254 2.3597226 4.4884095 0.6688334 4.0795116 0.64146936 0.51333344 -2.429831 2.5598075 -1.5230098 -5.3091307 -1.7810743 -4.056597 4.495565 -2.9824228 0.7941939 4.33954 7.040457 0.7259331 2.102654 2.7981467 1.4524958 -1.8727798 0.76583624 -2.3492188 -3.565355 -1.3582344 -1.1176584 -3.1811218 -0.6055111 6.2072334 0.31295684 1.5240301 2.5220306 -1.081611 1.4623928 2.1947289 -0.100323066 1.9309251 -4.3875732 2.2663906 -3.1550505 0.9051521 -5.0315166 5.09697 3.7551906 6.0977564 -1.4037755 -1.1342022 -1.0621275 2.7009215 0.5989264 -2.217321 -0.31028762 -0.04480443 9.444448 -2.281879 -3.0913813 -2.3422546 -0.0315314 2.1613162 2.461228 3.1395 2.7745209 -0.010878468 -1.0974936 1.3467162 -0.37269655 -2.705822 -3.3653865 -1.6713624 -1.7014669 0.5405548 0.3194224 -5.238936 -1.1397868 5.3971653 -3.0552928 -4.0716767 -5.9744353 0.50763464 2.3444917 -0.2371471 0.72968423 2.9387474 0.44752932 3.1676779 3.5735583 -1.8483453 -2.0685358 -0.59119403 5.97423 -7.8060656 7.5899343 6.6747575 0.29461432 2.4164147 6.5151715 -1.4498554 -7.286085 5.069408 4.4296045 2.660083 -2.005191 -0.19503708 4.3290753 3.4216592 -2.9566507 -1.6838124 -2.893457 0.508129 6.7724957 -9.165366 -1.7625738 2.5895126 -3.4850528 2.1313145 3.3361795 -1.5797849 -7.617561 2.7458668 -0.17595533 0.06541868 2.0612626 2.2551308 4.593853 -4.898995 -5.054278 -1.1367953 -4.583864 -3.0959496 4.071992 -2.9021432 7.471035 6.0195217 -4.6717157 -0.86449033 1.3067073 2.4516444 2.3861668 0.5986432 1.5245801 -3.0913775 5.164408 3.6067343 -6.066033 -3.4162104 4.2132683 0.7981138 -2.904457 1.249174 3.117596 0.8879022 -4.611124 3.810689 -0.5917613 3.1694248 2.4600482 1.2435726 0.61839175 -2.5261137 -0.44451305 -2.3790262 1.6452525 0.19912916 0.9608459 0.28968865 -0.8483989 -3.3384142 1.2522047 3.4565618 -1.0836068 0.45325226 -0.17318559 -0.38884747 2.459215 2.6295888 -2.6435344 1.1358565 1.1892335 -0.19259629 2.870281 2.9362445 -2.7392855 2.4276335 1.9995087 0.65451527 2.00038 -2.6271467 -6.586915 -0.5591538 -8.530157 1.6884004 2.9939032 0.09004153 -1.2885789 -0.17699009 2.3592823 6.880789 -1.2728959 -5.3191576 0.4185343 2.3849847 2.6845546 0.31373432 -0.21910928 -0.8116097 1.482753 0.47536612 1.8816826 -1.3003811 0.26769185 -1.2365681 2.987506 -1.112698 -2.9910686 2.8173952 1.8616046 3.3252082 4.682132 -1.8894079 -3.72566 -0.73630106 1.6026814 -2.1711977 0.65140283 -2.6097407 0.49957967 -0.8990769 -3.8699563 0.8516345 -1.0149006 0.81809604 -1.5496322 1.3221595 1.9468911 1.5257664 1.7150619 -3.892495 2.2120805 3.4707944 8.013598 -2.6804826 1.3211578 1.5549788 3.0849252 -0.88489944 -5.8973675 -3.991255 -4.5853157 5.481649 5.4384465 1.2522991 3.3257039 -3.2322073 3.5027523 -0.89506465 3.770763 2.1534605 6.512549 -4.608979 2.1813173 -5.2025394 -1.78642 0.97341704 -0.54297704 4.019707	Diethofencarb is a carbamate ester that is the isopropyl ester of (3,4-diethoxyphenyl)carbamic acid. A fungicide with strong activity against Botrytis cinerea and benzimidazole-resistant strains of Botryis spp. It has a role as an antifungal agrochemical. It is a carbamate ester, an aromatic ether and a carbanilate fungicide. It derives from an aniline.
53477973	3.7642558 8.766684 4.369188 -10.800444 -0.16235691 -7.5540233 -6.345387 6.454142 -8.046822 6.83719 10.692435 -9.349075 3.9974108 -3.3926206 -1.6226387 -5.907892 2.6074295 9.152876 -14.69663 0.009795696 -5.1378436 -3.3466833 1.4474735 -16.348368 -4.476447 7.9876866 1.1464183 14.356994 -8.34008 -9.2384615 1.3777707 -8.109826 -3.575199 7.8884826 13.324147 8.528521 -5.311621 17.685575 -1.5947328 9.16329 -1.8172028 -11.581563 -1.7061353 -5.516724 -14.07314 1.4231286 -2.7173893 5.894122 -2.5525062 9.331957 10.878691 6.00576 9.263263 7.652799 5.8274293 -9.884819 1.2088565 -1.1725105 -0.36569774 -5.3148365 -1.9182595 -14.48817 0.7602122 18.153725 6.4188976 2.0018554 1.476599 -2.256899 8.037894 -4.504441 1.1049371 -0.6135644 -8.031881 6.855559 -3.8090296 1.5378988 -4.2416244 10.682251 4.1785793 3.094662 -9.070584 -1.0933747 0.7935257 11.1381235 3.3623648 -0.16568659 3.7806196 4.818197 18.09353 -10.61362 4.045758 7.0799427 9.439543 -1.6654336 -0.28329813 -1.5113212 3.184257 0.20496206 7.611977 7.5415897 7.2678313 4.678472 -7.903505 -2.0085542 -12.928263 6.8264036 1.4956133 0.26394337 5.0905447 12.311149 -6.450656 4.896031 -13.758625 -3.885519 0.22797526 1.1988318 -5.9610405 7.1039977 9.042211 12.640305 17.191048 3.4573555 -3.9860318 -0.97856176 7.8025074 -23.868818 11.981766 17.898273 -0.33565262 12.218042 16.006615 -9.296682 -6.689006 6.873758 12.213078 -3.7428393 4.4929476 4.087061 19.842611 3.6126792 -9.400854 1.197238 0.6076311 6.49805 15.388288 -23.266796 -6.281508 15.007665 -13.208367 1.4627976 2.1726887 -0.029388577 -12.546955 4.0079994 -5.4483204 4.43328 7.4776325 14.87171 23.016071 -3.6463206 -17.504692 4.424071 -6.683949 -10.436497 10.950075 0.4875603 8.874984 13.687839 -8.556314 11.157971 6.7446856 12.40954 -1.9324627 3.2707617 -3.736862 -0.0135769695 19.736351 7.7728343 -15.832896 -15.511459 1.6896499 2.0546017 -7.300225 2.577187 10.0367985 6.009924 -3.530144 1.2201095 7.034486 11.282734 2.6462321 19.616596 -1.6483797 -1.4127107 1.0343698 2.5078683 5.672229 9.337218 7.071918 3.5242572 -7.8153605 -0.018422008 5.16605 4.9103847 3.2733994 -8.820595 1.2105739 -0.8044433 1.4946861 1.8559225 -7.1137476 0.4574317 7.6235366 -13.731855 1.4997463 -2.289881 -6.6143923 -5.165019 14.019594 -4.8622622 -5.0111084 11.529601 -8.854186 8.772063 -25.939058 4.877866 -8.411834 1.4818585 -8.622525 8.4779625 4.378687 3.4507065 -6.0608845 -8.795185 2.9907646 1.5975807 17.435257 -1.6181966 -8.969407 -2.6608834 -2.3039327 -2.6275296 4.556274 -3.7325335 3.626587 4.8092637 1.5247588 -2.0274634 -5.9752955 13.651835 10.284337 -1.0083072 -2.29192 1.231224 4.512719 -5.851947 11.342277 -9.851206 -9.240909 -5.796266 3.8758652 -8.892084 -1.7611802 -5.901154 8.128786 0.8759867 2.2730024 -6.7681236 11.309609 -5.512376 -6.933379 -5.090523 1.9772148 4.026352 2.034784 18.61263 -4.990076 -5.231885 10.652179 -5.837478 -8.566813 2.4412434 -4.7859464 -2.0681856 12.642481 7.9251256 2.6150982 -6.0688066 10.18549 9.109664 11.565023 3.4915302 9.960133 -1.9256675 6.639599 -9.021757 6.689729 0.10192153 4.3335853 6.8611517	1,2-dimyristoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are both myristoleoyl groups. It has a role as a mouse metabolite. It derives from a myristoleic acid.
104926	-2.8856626 6.047031 -1.400566 -2.9996855 -1.7460803 -9.403048 -10.383518 -1.8643825 -2.5211573 1.3563657 7.6249585 -4.489123 1.0341374 5.3564777 0.83540905 -1.1813352 8.1944685 0.46114957 -14.311175 5.6932607 -3.343527 -2.585829 1.2542685 -8.761517 -3.7399158 -1.7430465 -0.9343763 12.099379 0.98221284 -4.8232594 -1.3737493 -0.73289907 4.060558 6.253264 3.032961 2.7658277 4.468762 3.2326632 0.9189401 -2.1693225 -5.8235636 2.4594972 4.1620955 -9.208174 -4.6983542 -6.4959145 4.468956 -5.3116403 -1.0131153 0.8334447 11.952842 1.4037582 5.039206 3.234899 -1.3138517 3.7609823 -3.284945 -4.385189 -5.3486705 -2.6425498 -0.9173321 -1.1854951 -2.7486665 8.160551 -0.9902861 3.4383018 2.9865346 0.1613394 2.6259515 3.548239 0.09359422 9.755454 -7.0078077 1.0171611 -7.3431273 -1.7807407 -4.5327845 7.5034647 8.069752 8.788385 2.193701 -3.487739 -1.0318178 3.1913407 -1.2330934 -6.7516747 0.8710356 -0.63823766 12.572646 -0.20931125 -2.4080412 -11.465464 0.26309818 3.4628751 -0.89344347 1.1279027 2.910522 -1.5116278 -8.033707 0.47485143 7.165165 -5.154453 -5.99146 -3.9780526 0.8259333 5.828593 -0.52271557 -4.3798513 -1.7020607 7.475265 -2.5273454 -3.6677918 -3.680723 -3.6895478 4.0551353 -4.9544334 0.45579827 3.2653184 1.6623257 4.6672926 4.6144094 -5.8743067 -4.1338034 -2.724355 8.55984 -10.938082 11.262285 6.409325 -1.0155953 2.5649683 5.842704 -2.6745417 -11.970825 6.9066 10.784888 6.4193735 -3.3773737 -4.719629 3.8542154 4.165167 -1.9490749 0.9106984 2.6257248 4.2411947 12.100052 -14.888055 -5.147412 4.4104943 -6.688448 0.1813147 4.544713 -6.730154 -9.274008 4.27411 2.850923 1.5495291 4.9702206 2.981171 0.762226 -7.4547977 -3.5322983 -0.95008504 -1.132176 -3.022414 -1.3636256 -4.3942676 17.42892 5.8806562 -6.4271483 -4.320952 -2.7021122 0.7133103 9.47814 -1.9449914 5.55057 -9.152231 5.929366 -3.708384 -6.828323 -0.17413205 6.307051 1.9019514 -6.12405 -3.8097527 5.3096437 2.148067 -13.691601 3.595251 2.7291417 0.88500315 10.918765 -0.09113318 0.5651151 -5.858872 -3.2239199 -4.5679264 8.243848 -1.692336 0.75861585 1.86879 1.2440858 -4.1592507 3.1583352 4.490744 2.0504801 -0.9332867 0.02797331 -1.6915625 7.590996 1.4402059 -5.66925 7.8932195 1.259192 -1.2504816 8.851305 2.8480506 -5.4391193 4.7794495 2.4385629 0.69244176 6.863251 -7.1337786 -9.676542 -2.6155453 -9.015496 1.3765783 4.379282 -2.6410172 2.1424785 2.0245645 5.7890577 15.287667 0.88749695 -3.8358064 -2.8199382 2.7506828 -0.72363746 0.09175226 -4.9287186 -1.5988002 1.3040539 -3.42375 -4.0022078 3.1913002 -3.6300159 -4.2871227 3.7227347 1.444069 -9.664602 0.91000044 0.25975704 5.893917 5.6932964 -2.020748 -4.798315 2.5556073 6.0111685 -6.800701 5.022497 -4.6253214 -5.1909313 -1.9000095 -3.3269022 -0.07276165 -5.5963426 -4.729214 0.252384 3.4267204 1.8438984 -1.6861897 4.1084065 -4.3594813 3.7398822 13.550504 15.088789 -2.7405047 1.5653727 7.190616 -2.3292766 -1.5042002 -12.788179 -7.450931 -10.174827 5.6638017 0.78782725 1.9059507 0.10351089 -5.086646 3.8092074 0.4218742 5.843023 4.403716 9.409981 -2.5949998 3.8654833 -8.601124 2.9551487 5.5092096 3.8147862 6.108681	Cyfluthrin is a carboxylic ester obtained by formal condensation between 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid and (4-fluoro-3-phenoxyphenyl)(hydroxy)acetonitrile. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an organochlorine compound, an organofluorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.
11027649	3.2461855 7.039816 3.9161603 -10.946131 2.1170566 -7.844561 -4.8312593 8.091324 -7.3202085 4.432688 8.671297 -11.429873 1.6524472 -5.93637 -3.5296047 -5.9495487 -1.360416 8.191265 -13.5003 -1.0412213 -7.704391 -4.304479 1.5320671 -17.861315 -2.9259908 9.384531 0.31797573 11.444623 -8.650864 -8.266937 1.9904267 -8.173166 -2.5975893 7.947218 9.564816 7.7859435 -7.7506742 20.187975 -2.0295866 10.589084 -4.580498 -11.855691 -1.099506 -5.1721454 -14.56346 -1.1491442 -4.089934 6.3481126 -1.349623 10.807095 10.736079 5.596311 7.82204 7.778062 7.118386 -10.064499 3.1918855 -2.462887 -0.3628831 -4.0063434 -3.4210935 -15.629636 2.0314794 18.065947 7.8750544 1.489144 -0.12264779 -2.123438 6.392222 -1.4891236 -1.192102 -1.4987303 -7.320598 8.835883 -3.9141214 -0.16057925 -2.647294 9.120411 1.8089947 2.796116 -10.080243 -2.9771829 -0.21918541 9.793469 4.1796727 -0.0590169 5.893102 6.220864 18.105337 -9.064198 4.3733277 8.964946 7.2770205 -0.82370526 1.3032802 -1.3516096 3.9336731 -0.60786295 8.511257 9.792536 8.149468 6.108394 -7.310526 -1.3985314 -13.980385 6.836767 2.8390305 1.3639257 4.017606 13.51481 -5.9666553 7.1676035 -11.430251 -2.4898217 2.042394 -0.20446761 -2.848426 5.793203 8.77145 12.182288 16.133791 5.0110946 -10.210403 -2.0715604 5.592232 -20.874746 11.100451 15.880455 3.4651718 9.643526 16.346783 -9.102604 -6.4808836 7.831371 11.3342905 -2.388186 5.957123 5.439311 20.109158 0.62507534 -10.79758 1.4249485 -0.42660677 6.5989017 16.92169 -22.287859 -7.196545 16.010912 -11.652707 3.1679702 5.2152133 0.9866946 -10.036966 3.8165107 -7.749747 5.5257635 10.064322 15.843878 22.559174 -1.8954995 -15.871525 2.331498 -8.790003 -11.2070465 10.524474 1.0127589 10.81364 13.369457 -8.3022375 11.590888 7.589823 13.04515 -2.5256364 2.0249832 -4.3014126 -1.1879638 20.596792 8.668727 -18.404799 -19.089956 2.1257641 1.439926 -7.6541333 3.1635916 10.149419 6.394582 -2.9059465 2.2458851 7.61572 12.623897 3.6423624 19.359415 -3.3265152 -0.24099405 -1.0518217 0.6480582 2.848744 10.887135 7.0078015 2.734901 -10.7183695 -1.7920259 5.2828455 6.722988 2.7721744 -10.45045 1.52612 1.2473477 -0.28522432 3.10103 -7.0132895 -1.8161227 7.7089405 -13.150279 -0.06100928 -0.28609484 -10.589767 -3.2149687 14.231859 -4.5517154 -5.0436006 9.142766 -8.637214 8.469965 -26.621424 3.6704137 -7.2774043 1.9796673 -10.122271 9.801102 1.8506683 3.6165001 -8.740341 -8.683213 1.9324142 2.1845431 18.005453 0.79298174 -7.543822 1.5852311 -1.0136393 -3.8868477 5.3370214 -3.7213206 5.176342 3.9323523 4.0621433 -3.3165212 -5.69627 10.626072 9.031845 -1.5222625 -2.8615355 0.829135 3.0632102 -4.65651 8.863539 -11.255354 -9.208438 -5.6750197 2.7296896 -9.078016 0.3723017 -6.685916 9.36887 -0.63785595 -0.21415259 -9.012721 11.096705 -5.3745437 -7.3831015 -5.6237965 3.0415745 4.269146 2.7523074 17.210533 -6.7432227 -7.940109 10.592465 -5.4265356 -7.6137505 -1.6023935 -4.4888997 -3.5300488 12.955362 6.2430267 3.1889772 -3.5200636 9.385336 7.253324 13.334072 3.7402558 10.501072 -1.0273418 6.1492777 -12.508464 7.684804 -1.5357385 6.4316225 8.605143	2,3-dimyristoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as myristoyl (tetradecanoyl). It is a 2,3-diacyl-sn-glycerol and a tetradecanoate ester.
53262729	6.492134 10.405931 -6.2069497 -3.894688 -8.522911 -8.832372 -11.081835 -0.56728417 3.2526917 10.010783 8.383769 -8.456186 0.6076051 19.137812 2.7989404 -1.9182765 11.395594 -2.179838 -14.540133 7.8521805 -7.7205977 -11.038573 -11.437864 -1.4366114 -10.0376625 0.9271165 0.98621297 20.13204 -0.4892921 -7.4443274 2.1253233 -0.42192388 -1.2483411 7.7715664 11.567615 1.8612953 0.009994671 5.0494456 -5.7328277 -1.8703961 -3.4185967 4.8996086 11.845023 -7.153739 -0.77805793 -7.937986 4.308749 -3.8523238 -1.8760365 7.063769 10.732572 -5.613443 5.7615347 1.6442244 2.6698267 5.2946453 2.235796 1.8444682 -2.758396 0.38316754 7.0462017 -7.349253 -6.343338 8.913769 -3.9808273 -0.54977226 4.910752 7.584161 2.9433377 -2.4989 -2.8186378 2.807407 -7.431928 -1.7802695 4.885021 -6.6331196 -5.1914277 13.779862 7.949527 9.195971 -3.292252 -3.4683764 0.85835016 9.544428 3.1383016 -9.921117 5.9392905 -4.324436 18.087309 -9.08423 2.2655156 -2.3442328 -1.9404452 1.07364 -4.7897143 8.285323 1.1901959 1.9604381 -4.8942366 -1.8271334 -0.6082567 -13.870768 -12.79851 -0.79781616 6.4717493 3.8376348 -5.348958 -10.218363 -6.579791 7.8887153 -9.61023 0.2930447 1.863207 -1.4663281 10.258033 -4.882727 -0.9593611 -1.3372612 6.3038716 8.859832 3.9537234 2.1589117 -5.0001373 -4.1807256 8.314086 -15.117799 13.177655 6.771266 -4.095916 12.492685 8.549026 2.5829282 -12.619728 1.2728564 13.837269 4.7385693 7.411394 6.869506 10.716162 11.904397 -6.564573 -0.6853383 -3.005403 6.148601 3.4227073 -9.886868 -6.3379655 5.198318 -4.9847836 -0.8846043 -2.3417764 -4.6711917 -14.145886 3.5756018 4.2239404 -4.121265 8.52406 6.069446 4.9125943 -6.0747037 -7.5512905 3.4156814 -8.211278 -7.7546597 -8.063565 -3.841415 11.551617 3.7297502 -8.358308 -2.4214315 -0.5598181 5.7409153 3.8977761 2.0176337 -2.6734538 -5.2230916 2.6042736 11.168727 -3.3227158 4.2110515 0.12166925 7.8769507 -11.438796 -2.7729256 4.5493884 -0.45845094 -5.658582 6.118127 3.6290584 4.1629558 7.288652 8.36541 5.9496827 -5.959384 1.5693511 -0.34265667 9.272517 -0.44842288 2.6511717 4.679527 1.5689001 -4.5757556 4.2724485 9.752914 4.185863 8.048193 3.5190268 -3.6972554 4.2159905 6.2753015 -0.25188616 0.8029746 -2.5445728 -6.566067 2.4775493 3.0842826 0.25656426 -3.046108 -1.3152584 1.8270787 5.2920117 -10.195406 -6.0670815 2.2481968 -2.0546613 -7.105753 1.0870967 0.053161312 0.5127137 3.0306275 2.149733 3.757414 7.890541 -5.6821127 4.002148 2.8071136 3.943261 0.9152885 -0.17748244 -10.112588 -6.3384595 -2.8904052 -7.473894 2.6141987 -5.2769356 -3.95004 1.5846854 5.136646 -3.7158022 -7.417511 4.4463234 3.9004726 -1.4314665 3.5501437 -1.105806 5.6662326 5.950716 -2.2136137 2.1377978 0.96804667 -5.5173516 0.54208195 -5.5553885 2.0906706 -8.996812 -2.7355857 0.48072496 -3.701716 1.7496287 -0.0556356 -0.9895853 -1.6318171 -5.041794 8.841647 9.660667 -3.9125905 -0.020702645 0.72141826 -0.10828656 -6.8249288 -13.646838 -4.108876 -1.661196 6.0142593 4.5713463 -7.780238 -12.307 -0.2939648 11.106929 4.2978873 0.8555193 0.13883942 16.85083 -2.728131 -2.527345 -14.161732 4.4286914 -3.7659352 -0.6206602 8.140897	Minabeolide 2 is a withanolide that is (22R)-22,26-epoxyergosta-1,4,24-triene substituted by oxo groups at positions 3 and 26 and an acetoxy group at position 18. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a withanolide, a delta-lactone, an organic heterotetracyclic compound, an acetate ester, an ergostanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
442424	-0.068706304 4.2842917 -0.009696752 -1.5816553 -1.3477668 -6.0781574 -5.686525 -0.8035717 3.0059762 3.7714527 -0.008005798 -2.093888 -0.48767364 6.165199 2.4136455 -0.026208555 4.1459117 -1.4084252 -6.7842035 5.27785 -1.8330634 -6.163799 -5.1475186 -3.610278 -3.891228 0.23296201 0.84093225 5.3521366 -0.3464443 -3.5184424 1.286081 -1.5099303 0.6174581 3.962323 4.8257613 0.89801806 -1.4076142 4.96241 -0.7675892 1.2232703 -3.599799 2.2738364 3.7841113 0.0051543713 1.0130218 -4.3914075 0.4816947 -0.9590132 -1.0782082 6.054968 5.330669 -3.0640693 4.2491636 0.4633962 3.619108 1.0941572 -1.1905607 0.69493204 -1.0548279 -0.43186164 0.9037675 -4.1950545 -2.6322122 5.3612924 -0.7810237 -1.0519875 0.9095242 2.6741762 0.31816807 -0.28158408 -0.20319514 3.28436 -2.1501558 0.9317626 0.2935006 -2.93309 -5.743341 6.1161427 2.0117042 4.0609546 -2.5680451 -2.7317173 0.87147003 2.3493981 2.1336 -2.8881395 2.2453706 -1.0028958 6.7629538 -2.673685 -1.0405478 1.1774607 0.70921373 2.0380194 -1.3011062 -0.53064346 1.6819866 0.63220304 -1.4391283 -2.3764985 1.7465382 -3.2641103 -5.901884 -1.4195595 4.8156743 1.0551939 -0.20505923 -3.6081662 -0.5291833 2.1085105 -2.0085688 0.39334482 -0.6575847 -0.35601866 5.0318418 -3.5691576 0.08439893 0.9123581 3.6864867 2.274181 3.2238717 0.32909128 -3.5282001 -2.0309699 3.8793154 -7.0442114 6.6562076 1.6574278 -2.682199 3.496096 2.9520187 2.44419 -5.025083 4.6218605 7.5840364 3.3734376 1.2703844 0.07757211 6.121679 6.3935857 -2.9426906 -0.018531844 -0.5552424 1.1681132 5.9081492 -4.114975 -2.273298 3.5279586 -4.914951 1.6917331 2.6621017 -0.25608516 -5.5407987 1.7161081 0.50259864 0.5614021 6.556893 3.2776237 5.3471646 -2.8666568 -7.0886335 1.3705293 -1.7781777 -1.7891214 0.6389401 -1.8995564 8.433701 2.8270946 -6.4294205 0.054966647 2.236231 2.8459575 3.324098 0.6409348 -0.5329978 -0.59825075 2.5259492 5.185969 -0.38384604 1.0832682 -0.79183483 0.6752005 -5.2989397 -1.8460339 1.4002953 -2.9882858 -3.4493797 0.61491054 1.3137656 0.7084385 2.7286239 1.6350384 1.0291915 1.011761 -0.5949834 0.9267951 3.6896818 -0.176199 1.6777704 1.9479028 -0.48927122 -3.1084936 1.749907 5.7332735 1.3951424 0.6425322 2.0623677 0.50031406 2.263657 4.855206 0.821304 0.948586 -1.2230676 -3.2408247 -0.6499728 2.4124498 -2.5048742 0.77885985 1.6557251 -2.7344158 1.5079238 -2.8299773 -0.96874714 3.3423364 -2.9343364 -4.4477954 0.07267233 0.6411433 1.2215942 -0.96847796 2.529598 2.3285234 2.406345 -1.7360442 0.18865442 1.394616 1.8255589 0.62810576 -2.5230634 -1.8630084 -2.2129226 -1.9498315 -3.1055672 0.6872498 0.92815715 -2.3680515 0.9386553 0.3625828 -1.6803253 -3.4918566 1.9718386 1.870231 -1.8360889 0.5331253 1.7735435 2.3312092 2.112641 -5.7084146 -0.094500005 0.46168923 -3.6917708 -2.3235402 -1.3798839 -1.0931263 -3.277312 -2.1763954 0.6076381 0.663885 1.7165607 0.43936992 0.12994136 -0.816804 -0.13667457 4.9162006 4.863374 -0.61429113 0.7651294 -0.4663722 0.6434474 -0.019962622 -6.0931697 -1.56781 -1.16793 1.9585447 3.4149778 -5.1693397 -1.9966316 -0.6876532 3.6536145 0.73538053 0.9065466 -0.0734424 8.03214 0.95597374 0.63043594 -6.9895477 3.011012 -2.9118688 1.0114176 5.924939	Genipin is an iridoid monoterpenoid. It has a role as an uncoupling protein inhibitor, a hepatotoxic agent, an apoptosis inhibitor, an antioxidant, an anti-inflammatory agent and a cross-linking reagent.
5460626	-0.013539017 -0.2457709 -0.07688604 -0.23846479 -0.79791963 0.065591335 0.5445626 0.6776159 -0.06855744 0.31002292 0.21350518 -0.1048997 0.054432422 0.18885401 0.26183674 -0.4000576 -0.17093591 -0.35677853 -0.78076327 0.043161362 -1.0696834 -0.06333725 -0.36709133 -0.37475434 -0.5576185 -0.027733043 -0.49795225 0.4749625 0.26804936 -0.41860732 -0.56948733 -0.23150544 0.46071142 0.17592722 0.49959236 -0.0972771 -0.23341635 -0.20232424 0.35654438 -0.029105604 -0.39692575 -0.7915167 -0.02932407 -0.41166332 -0.017428063 0.17573272 0.643674 -0.344108 -0.4898451 -0.26944372 0.65738344 -0.31698138 0.46491915 0.92412657 0.1702005 0.17843182 -0.1715709 -0.43717068 -0.067756124 0.051773254 -0.0012522992 0.26192677 -0.15438464 -0.5049661 0.06819004 0.32413068 0.5086717 -0.44854897 0.10151643 -0.12431938 -0.047699958 0.1863268 -0.23032261 -0.19684963 -0.4930091 -0.25432086 -0.07903674 0.043807536 0.59676343 -0.13793942 -0.28275532 -0.45567977 -0.44847378 -0.13754599 0.06591763 -0.35119557 0.19266723 0.19255298 0.43522844 0.04835216 0.1810736 -0.27264112 -0.21166125 -0.5078561 -0.23642012 0.24090637 0.47779167 -0.3719694 0.17658377 0.1793684 0.3493622 -0.017322518 -0.21581483 -0.45997694 -0.17602605 0.08680484 0.14003411 -0.15892506 0.16218592 0.20388989 -0.42968616 -0.09337032 0.05306796 0.06145198 0.21979026 0.5467515 0.05227808 -0.5697341 0.70269465 0.13659954 0.16647819 -0.52764225 -0.6472248 0.10519978 -0.1653525 -0.40536943 -0.046879888 0.39276922 0.16302931 0.17060485 0.23280175 -0.7777959 -0.7640579 -0.022955986 0.25400078 0.505267 0.5722358 -0.552394 0.4461497 0.03078778 -0.07119255 0.5735189 -0.08076787 0.42797247 0.7250758 -0.13387369 -0.38871723 0.88156784 0.09584871 -0.1323632 0.034379944 -0.2622942 -0.51556915 -0.14538048 0.25848073 0.08031117 0.14493775 -0.1424159 -0.53314626 0.30348068 0.17109716 -0.0146983005 -0.18286274 0.28514835 -0.26083857 -0.92177415 0.37925297 0.25376913 -0.23613372 0.47908968 0.28082895 0.16429722 0.27379474 -0.40328872 0.62168837 -0.70075226 -0.01128921 -0.004803084 0.4882959 0.015601877 0.30600315 0.22305718 -0.009841545 -0.27886024 -0.11675395 0.08186135 -0.6181512 0.38646325 0.08997889 0.25168115 0.48912817 0.4242239 0.080748856 0.0047055483 -0.66621315 -0.19940796 0.36920905 -0.15469916 0.13956107 0.02993945 -0.045566514 -0.31630686 0.96068454 0.40205348 0.26525354 -0.17922223 -0.33882916 -0.27206331 -0.07893643 0.15114845 -0.85222095 0.538109 0.06632407 0.14454848 0.9513341 -0.521964 -0.21746121 0.0739702 0.22463408 0.7274337 0.83943886 -0.6320609 -0.043655813 0.4629156 -0.45708328 -0.13454361 0.290163 -0.6329013 0.20322767 -0.38920522 0.4317127 0.36507338 0.4232731 0.49144858 0.13985011 -0.3483352 -0.090311885 0.18787713 0.43994987 0.17613502 0.5572172 -1.0490581 -0.42098093 0.48678946 0.10073227 0.23644276 0.5416337 0.26949543 -0.4120164 0.101916924 0.092067875 -0.15858944 0.79929733 0.18239804 -0.18903068 0.3099722 0.11879432 -0.79344404 0.5020607 -0.3589273 -0.0708641 0.40029418 -0.05313842 -0.082044706 -0.4485401 -0.16513303 -0.1752246 0.021144807 0.60163355 -0.00074641034 -0.057323307 -0.1332295 0.49548054 1.1648967 0.85026 -0.39435822 0.59520346 0.120906696 -0.48410764 -0.4672162 -0.26419896 -0.7447413 -1.1328638 0.026328564 0.45083922 -0.68270487 -0.3076955 -0.39278388 0.035569258 0.3188141 0.62669677 0.08917259 0.4606344 -0.57035375 0.43562356 -0.32381344 0.2655333 0.5260178 0.34227306 -0.21598604	Hypobromite is a monovalent inorganic anion obtained by deprotonation of hypobromous acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypobromous acid.
9863281	-2.5421674 4.021337 -5.322685 -0.6778469 -2.6954432 -4.3343954 -5.274802 1.6595256 -2.5770178 2.936809 2.8482013 -7.4265623 1.472871 9.53108 1.3170247 -1.7643766 5.090775 2.138761 -9.073482 1.1708224 -3.7957008 -2.0002313 -4.8093367 -7.678734 -2.3687663 -1.0588801 1.2804894 11.005237 -4.1005297 -3.1471999 -2.2296498 -1.4490097 3.6143365 2.948339 4.5028024 2.86633 0.67916906 -0.014029465 -1.5445821 -1.3755804 1.9849057 0.53517014 0.89762354 -4.0193334 -3.921619 -2.397312 4.9289827 -0.26001692 1.4803993 3.1157591 5.0702543 -2.712349 3.1394284 5.052901 -1.9966333 -1.5031239 -2.90861 -3.848191 -4.6447086 -2.0498376 0.6525246 1.0355849 -1.3078345 6.1322155 -3.347155 1.78087 0.9811621 2.7800071 2.2009683 1.0590082 0.57490915 3.4020061 -4.6337914 -2.860432 0.59542525 -2.8815846 -5.1565003 9.3846 7.3406568 5.9181337 -0.2852613 -5.401106 1.2860627 5.632549 -0.7189271 -1.0895245 4.234001 -3.3130918 8.635085 -4.7663007 -1.2881949 -3.7199743 2.0477858 1.4700873 -2.9405382 5.38324 -0.38067964 -0.2740085 -4.2031326 -1.0272417 -2.28011 -5.342225 -9.8895035 -2.5562537 6.991495 1.9321247 1.797246 -4.5068088 -0.58248967 5.6024823 -2.407296 -4.313272 -7.1499906 -2.5180318 8.138188 -6.3985605 2.9336114 0.989313 5.5104036 9.562941 1.7934552 -0.66026443 -5.590325 -1.1846013 8.750483 -9.994809 9.828192 4.5070047 1.2450668 6.8216367 7.572481 -2.6773014 -10.916 5.851735 11.981865 1.9964752 1.5169823 -1.2150106 6.6086607 9.643652 -3.8399706 -2.952539 0.5539016 8.432348 9.101285 -5.3047304 -1.930328 4.1016216 -7.5323257 1.2067803 3.1371171 -1.095513 -17.40946 1.676095 0.7668179 -3.182191 7.8296576 2.9617004 5.8169155 -9.151976 -5.5969462 2.9709265 -9.35731 -5.8707523 1.9770793 -5.9284596 9.062398 6.5328155 -3.7212956 -4.7506766 -3.1475797 2.8182359 6.7372456 -2.3682811 -0.31008488 -4.4424353 3.4063268 6.3307357 -4.822724 2.1892474 4.5188093 -0.49912044 -5.384469 -3.810808 7.505703 -5.1131787 -3.7378902 4.8236575 1.3833361 -0.53640807 8.525954 3.2426283 3.3679085 -2.9689512 -4.65944 3.0013485 4.2713833 -0.9429566 -0.5095899 1.3931801 3.0514038 -8.400542 4.025955 4.3436203 1.4332463 3.6360128 3.1421604 -5.5181036 2.6422617 2.4133906 0.9896741 5.59087 2.9435048 -0.64225286 7.8412447 1.8567041 2.160132 -0.5558327 -3.2803102 -1.1100229 4.8724275 -8.640377 -5.678438 -2.7878246 -9.650201 -1.8249797 3.1253216 -4.986029 -0.522013 -2.3488247 -0.88648754 3.0481346 2.8071117 -1.5807402 -0.16823363 -0.39036757 1.0396247 -1.1084822 1.2878232 -2.6802313 1.1588905 -6.3374486 -4.847502 -1.0646161 -2.7257266 -2.4517257 2.954648 1.322555 -2.8772867 3.4245844 7.6443605 4.8962555 1.3706797 0.9395978 -5.0283475 2.1285315 5.5687256 -8.573423 0.06265965 -5.448228 -3.3121018 -5.8821077 -9.746368 2.5430212 -9.325791 2.2017953 -0.87897205 2.2635388 3.94662 4.398302 0.8353911 -3.9158773 -0.70574206 9.398679 7.8123093 -4.4344215 1.7690473 3.499416 -2.037943 -5.8946896 -13.075167 -3.5069065 -8.594451 3.6210594 4.8418303 -6.1977053 -0.21180607 0.59008634 9.530701 0.54474455 1.3436332 -0.45301464 10.733631 -1.111399 0.8877282 -5.1863985 3.1068344 -0.3199514 -0.007770434 4.141048	Tryprostatin B is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a prenyl group. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It derives from a brevianamide F.
25053147	-4.1687493 6.9924192 -4.3529844 -1.565345 -1.7120048 -7.7132487 -8.936257 1.6450236 -0.050472975 0.37811416 8.818471 -9.291637 0.2278585 16.11906 4.2953897 -2.0670245 8.402336 1.7183509 -15.198086 7.5151815 -4.6185327 -4.015076 -1.3088443 -4.4395514 -1.3330296 -3.7690578 -2.08035 10.192041 -3.1819985 -6.729825 -2.6547856 -4.2273946 6.596439 6.656177 1.6377983 6.1277676 2.21372 3.9731126 -1.2415187 -1.2792448 -0.9447247 3.978537 3.3926415 -8.075213 -1.2201182 -2.9359803 9.390588 -6.225304 1.5174658 -0.16436929 6.6433797 -3.0642834 4.287356 4.876579 -5.014258 2.2888541 -6.7386885 -5.768183 -8.173295 -2.9281754 -0.28949973 2.1023927 -3.9144676 6.914063 -3.4336264 -0.4912266 -0.6890973 4.949823 -3.0221999 4.454252 -0.55197024 2.2284253 -1.3267704 -0.50244576 -0.29937816 -2.4347935 -3.4220555 11.436357 10.732743 13.321375 3.202351 -5.714074 0.42259103 4.2821784 -3.5773487 -2.478663 1.1585293 -2.8622892 12.048246 -5.790451 -2.929768 -6.2329865 0.85095876 0.7794783 -0.6119999 7.3251047 -1.5149894 1.5278147 -8.6041565 1.7924652 -2.6674976 -7.464004 -9.858548 -1.2078121 6.4360685 2.0569103 4.284633 -7.6139865 -1.8738672 4.840379 -2.5389946 -4.7625165 -4.8890557 -5.703352 11.976341 -4.592555 4.047479 0.03305953 1.65592 7.9611945 1.49854 -2.904527 -9.24778 0.57011336 10.247889 -8.339737 8.154894 5.4903526 -0.56977975 4.5671372 5.8298807 -1.4976823 -12.992818 3.353847 14.239592 4.9316034 -0.035983667 -4.0747123 3.2513998 10.551823 -2.9387038 -1.1885009 -1.4699554 3.663713 11.502346 -6.068385 -6.2396045 4.2252994 -5.921801 0.014283106 10.238226 -3.9078856 -18.947971 2.194397 -2.5652463 0.41630548 6.5227485 0.46261293 0.3162607 -10.028013 -1.7435402 0.47039625 -9.315192 -4.1265235 5.035244 -7.9473886 17.013308 6.4753366 -6.504702 -5.1543713 -2.1044765 -0.6176915 10.468428 -4.2672606 4.5902843 -4.762115 3.9983885 -0.02064164 -5.1505322 3.202005 7.279268 -1.3898668 -7.301222 -4.1861963 7.401557 -4.169424 -12.025242 8.340456 -2.7141235 -0.8108745 12.722343 -1.5778142 -0.124079525 -4.2895007 -3.9647377 -0.35757333 6.4514613 -5.235386 -2.0156276 -0.82139724 5.8662596 -11.151904 3.0960636 2.25426 3.2158878 4.867318 2.2060442 -5.1702332 9.40239 3.277237 -1.2642704 9.818853 2.155828 2.3132837 8.843766 0.8186569 -1.442739 4.8833065 -4.7799087 -0.544194 5.1564503 -15.149453 -5.6401033 -5.5987215 -9.571872 -1.7611446 8.662869 -8.347535 3.4903288 -5.7492847 4.2642527 10.021167 3.9181457 -1.7481502 -3.4318516 -0.6599389 -2.38561 1.0317764 -0.30072707 -1.2508111 1.0292863 -10.662711 -7.3491483 1.3584944 -1.6579446 -3.996623 5.6320267 2.2797837 -5.9588337 0.94518363 4.3885818 6.3440495 6.15351 -1.5781897 -7.229969 -0.66452074 3.8141499 -4.5853066 2.9622345 -7.709049 -1.5434251 -5.182388 -9.92088 6.0139747 -9.970063 -1.5018183 -2.361338 1.0983932 1.011353 3.6579556 7.121872 -5.7450914 -0.4785565 14.714158 13.306675 -4.92562 5.7247424 8.989919 -2.3862197 -5.259277 -13.885093 -9.549891 -10.138546 9.659707 4.0724926 -4.361461 2.2742748 1.6040931 7.0803094 -0.035146475 2.258756 1.152729 13.618728 -5.9012814 3.1854773 -4.5918093 1.3824356 2.9241657 3.089917 5.7841187	Cladoniamide A is an organic heterohexacyclic compound that is cladoniamide B in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, an organochlorine compound, a dicarboximide, a tertiary alcohol and a diol.
439575	0.31337088 1.5398673 -0.8835628 -1.7306126 0.10747529 -2.1717863 -0.3960855 1.6034809 -2.0008345 0.59408 1.7732053 -4.188914 0.27823192 -0.51643056 -1.359309 -1.374597 -0.73759127 -0.44839236 -3.784778 1.3978041 -2.416886 -2.4955335 -0.4506942 -2.590271 -0.651293 0.89860976 -0.03561707 0.61729443 -1.6264931 -2.900919 0.1433502 -0.9443714 0.64885205 2.4910233 1.6017023 1.8925556 -1.0593338 2.095259 0.47015238 2.8437335 -1.1134559 -0.3395242 -0.5240741 -0.86971515 -3.0624225 0.8391499 -0.509542 0.8392189 -0.64895296 1.8346739 1.4246203 0.77003396 -0.11589974 1.5128018 1.0044869 -0.09925629 0.86519206 -0.4795395 -0.12525594 -1.3521435 -0.8399569 -2.8293912 2.5538893 3.8729577 -1.1045899 1.9074563 1.0786053 0.3934738 -0.1676252 0.85376287 0.68882084 0.866888 -2.4953578 -0.024213824 -1.1961836 -0.10237352 -0.6490892 1.2452395 0.052459955 1.6464354 -2.298645 -0.85985357 -0.030423358 2.370733 1.2082888 -1.5111285 0.141525 1.240295 2.403185 -0.32718542 -0.054689385 0.57284284 -0.20529655 0.981316 -0.13358624 1.1725402 0.39441144 -0.49167454 -0.20827015 0.5935205 1.3937829 1.0225072 -1.2119136 -0.9251766 -1.2152306 0.11273806 -0.26018783 0.6197298 -0.919112 1.0975189 -1.0873252 -0.8652135 -2.303204 -0.5218669 -0.06837198 -0.4788015 1.0774335 1.8151877 1.8489611 2.0777664 0.9842458 0.5616566 -2.2260993 -0.5835253 0.18237346 -1.6116917 2.6651893 2.9754057 -0.55130875 -0.0038556308 3.3717322 0.2432062 -1.9710156 1.7088754 2.5404074 -0.05376567 -0.35275525 0.7551414 4.645724 -0.19251518 -0.8134787 0.35343885 0.02968961 1.6027972 3.5689194 -3.5728068 -1.7589568 2.1626024 -1.3643477 1.2386717 0.49329668 -0.39919204 -2.7128918 1.1802843 -0.12225632 0.83954304 2.7933474 2.0856686 2.1620574 -0.5307197 -2.5069697 0.2800825 -0.97741574 -1.9612539 0.78460026 -2.0896134 3.7412426 1.7455877 -1.3266298 0.4369882 0.27131397 2.545891 0.6014838 0.52071315 -0.59752035 -0.2834223 4.8928146 2.2918954 -2.8524072 -4.0520005 1.4582678 -0.8474416 -2.631569 0.295722 2.8888211 1.7635133 -1.0420021 -0.5254837 1.721908 1.3998171 1.705918 2.9479997 0.8094783 -1.5627356 -0.51774395 0.6674113 0.6747001 1.1583968 0.733251 -0.789047 -2.0762792 -0.5048988 0.4166245 0.97580504 0.014357176 -0.47276333 1.188218 -0.018297948 1.4169763 1.401049 -0.0799001 0.35811424 0.30888206 -0.63526165 1.2146091 0.57034403 -1.8115631 -0.55731744 2.1627412 -0.42719048 -1.4229468 1.4100178 -1.8545218 1.9293345 -4.6356483 0.38163042 -2.4148722 0.3521317 -2.3154173 1.4862114 0.353119 1.8516128 -1.7388977 -1.6916506 0.7789309 0.6700777 1.9384022 -0.3739924 -0.7187455 -0.83250993 0.0028991997 0.13010502 0.59242624 0.43984815 0.36960107 -1.3414247 -0.1319941 -0.7805222 -1.6610656 0.46684772 2.130069 0.8327502 -0.9700804 1.201424 -0.4425765 0.11384508 2.274887 -1.8494171 -0.0012631342 -0.026628822 0.19525592 -1.7899504 -0.7567839 -0.7198699 1.5968387 0.6444779 2.0794723 -0.18182833 2.2448924 -0.8814315 -0.91327983 -0.7499599 1.2240846 1.251848 1.7655023 0.18304026 -0.57523257 -0.101150066 0.39108697 -1.0148025 -2.3554847 -0.70194757 0.2547478 0.6353277 2.7394118 -0.55705965 0.8281081 -0.22327182 1.5703211 0.20133778 3.6480126 -0.61964834 2.2820644 -1.5985876 -0.5224525 -3.2516491 0.34918308 0.38012785 1.2378291 1.5887289	D-2-aminopentanoic acid is a 2-aminopentanoic acid that has R-configuration. It is a D-alpha-amino acid and a 2-aminopentanoic acid. It is an enantiomer of a L-2-aminopentanoic acid.
6834	-3.910458 3.7743819 -3.5153558 -2.8812263 2.14846 -4.8291593 -5.324694 4.006709 -6.841048 4.1766047 3.3465228 -6.1121125 0.6789784 5.9659414 4.3782635 -0.9356689 0.44207585 -0.28088322 -9.36226 3.2166088 -6.3079233 -0.68933815 -0.52268195 -6.91803 0.08001017 1.0511341 -2.4794216 6.3151555 0.33200324 -6.071356 0.32351577 -0.25383833 0.67523515 3.712657 2.316055 2.929644 0.6580336 4.3667417 -0.5953542 -0.7888905 -2.6715658 -0.24954444 0.98121893 -3.9610677 -3.4319754 -1.9107027 5.9486623 -3.5671666 -0.10488757 3.361738 5.3383584 -1.6322476 3.906841 2.4547632 -1.3600315 -2.1721442 -0.83080107 -4.2266192 -4.2078514 -1.1639088 -4.4141555 1.1603178 2.0137584 3.248455 -1.6037827 2.5163243 -1.2612553 -3.5664704 -1.9412103 2.33215 -1.2483591 3.0420012 -2.6691787 2.3038187 -2.8808043 0.2943949 -1.5063467 4.029346 6.6148 4.5569987 0.6869304 -1.2667979 1.1731627 -0.05459086 -0.9511496 -1.6043606 4.3458605 -1.0076618 6.458328 -0.9303046 -1.0713034 -5.5453005 -0.9954009 -0.7153868 0.1405818 1.9067503 -2.6997118 -0.55203396 -2.085456 -0.085027784 -2.0795772 -2.4884412 -3.3090096 -2.9813747 1.9254407 2.61976 -0.43437314 -2.498906 0.06803788 2.4963012 -4.889986 -4.3656425 -6.5989246 -4.2764115 5.161619 -3.3194094 3.2883554 4.0988574 0.818133 4.81684 2.056696 -0.3905904 -5.4812565 0.13277642 6.4089484 -7.323602 5.444891 6.2165375 0.2015497 1.7406955 7.2295547 -1.3448399 -8.739007 2.4101868 4.9689207 2.6911104 -2.0964134 -5.925726 2.2493799 1.2462565 -4.357811 0.7057185 0.68182546 3.7333894 7.460716 -5.6126213 0.64534485 1.7062538 -7.420263 2.0163288 6.806404 -6.447586 -11.324091 3.0466466 -1.0201029 -3.2830224 2.7068062 -0.8438479 1.2912152 -6.009201 0.43581802 -0.84627205 -5.541886 -2.1919384 2.8153594 -2.4949548 8.445512 4.6351523 -0.4681774 -0.3702944 0.3222166 -1.3065479 5.87441 0.015529141 4.665071 -5.8552046 3.6729949 -0.88268507 -8.5228815 -1.7402178 7.0899415 -0.33279473 -3.4450552 -1.1459113 5.1855373 0.25078422 -6.161421 3.6580179 -2.443249 0.23840584 7.8848014 -1.1129564 -1.4928179 -1.7009668 -3.8154702 -2.743368 1.7241688 -0.14368325 -0.79595435 0.5166043 3.391016 -7.7703576 3.0294845 0.9163419 2.51816 0.11076595 -0.08836408 -1.2973403 4.2505035 2.5760615 -2.4149902 7.616376 3.7369022 2.5472314 5.3958173 2.5355806 -2.4651039 4.514914 -0.7170962 -2.3829792 2.083454 -8.957054 -4.8644705 -1.5778337 -7.4813657 0.25217888 5.227788 -2.4009535 1.1087195 -2.3882098 2.3226166 7.253733 1.0336384 -1.6961153 -0.2772668 1.7504687 -3.1126776 -0.12343162 1.4020014 0.040724322 0.40677488 -4.310651 -1.8128344 0.43422008 -0.869564 -1.1470494 2.8429544 0.43838876 -5.4168177 2.6464348 2.9904566 3.8798559 5.343961 1.0045108 -3.929938 -0.052019104 4.135937 -6.2328987 0.89736116 -4.2360225 -0.33448955 -0.1404884 -3.5754545 2.0671518 -4.7008696 1.0072994 -1.2890985 0.5485178 2.642647 4.7618246 0.7077685 -2.9900434 1.6105934 7.7823405 11.872816 -5.1442194 1.5301204 3.8545754 -0.28314388 -3.1508183 -8.0901375 -7.555866 -5.2623343 5.1402097 2.4038305 -2.1547782 4.892089 -2.554302 3.448808 -0.51843554 2.048399 1.9283266 5.8954287 -4.050429 1.5623493 -6.1204658 2.653522 4.003443 2.936626 1.7581782	Brompheniramine is pheniramine in which the hydrogen at position 4 of the phenyl substituent is substituted by bromine. A histamine H1 receptor antagonist, brompheniramine is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of pyridines and an organobromine compound.
5460252	-10.898811 20.694532 10.829626 -5.209027 2.5342336 -60.238132 7.618948 1.2750483 32.437565 13.871996 1.0331341 -16.65631 -26.350363 11.970513 13.13745 -10.375906 14.330339 -27.007198 -71.1467 35.26854 -19.783722 -48.95687 -34.55251 -17.947279 -25.322813 6.8906617 10.811724 18.382475 2.5676303 -22.175037 7.652927 -8.4944 10.142023 28.666061 48.621975 4.095645 -16.080238 33.204353 9.285696 4.627498 -31.79059 14.473052 -5.863805 3.6564803 -13.430822 -0.13758421 -3.1543057 23.009 -5.5244203 63.691124 24.119448 -8.139321 30.32846 8.101819 47.472424 -0.90660733 -9.995409 30.24897 -10.665056 -9.376517 14.326266 -22.44542 7.929319 17.433588 -22.337523 3.8609846 17.028149 11.896429 -1.3270953 -19.607422 3.2558281 15.782158 -36.539364 11.749473 -3.416947 -19.681713 -53.321224 31.673042 -1.8736762 10.001036 -33.945656 -24.117031 -18.287077 11.567642 20.325138 -10.642895 25.127327 10.346581 26.926794 -8.866493 -5.321791 1.7920156 -0.9259203 16.945122 -7.5405226 -12.369568 27.345158 6.638887 -1.9802274 -10.819849 30.949163 -1.0616871 -42.32481 -4.045749 23.838358 8.983991 -6.558021 1.9868265 4.192464 19.039118 -24.046926 16.205135 6.242931 -4.192922 42.524307 -28.484863 -10.453162 18.785784 30.182283 26.225792 26.664078 9.641804 -35.03535 -11.423766 22.739834 -58.099747 53.304253 27.766363 -35.755478 25.465858 4.3855186 15.369078 -40.972515 53.588 63.5528 11.236039 12.27799 -10.463828 54.584305 39.9189 -23.052208 -1.6318132 9.790863 16.948868 69.22303 -29.672104 -22.977552 52.444744 -38.706936 6.3349166 25.435457 12.021974 -31.168201 13.920054 1.2197304 16.299776 57.566303 32.456642 61.94908 -13.89571 -59.301117 1.0881608 -29.091116 -4.143762 18.75657 -11.686379 84.73954 25.800806 -36.12747 0.7118198 22.627674 33.83039 27.395641 -6.0598383 -9.877125 -0.5493612 46.78245 42.353756 -13.04438 -11.782894 -28.038807 5.2012568 -31.022243 2.7305303 6.069091 -8.036842 5.502464 -23.337769 12.663828 -0.5129978 24.137575 17.58265 9.512497 17.113167 1.114239 21.513437 6.6880865 4.485333 7.57161 6.3330526 -3.1175694 -7.4235406 16.544432 41.809055 13.8824005 -4.173938 -2.987907 2.316798 -0.11754741 24.286373 6.511722 -8.389671 -20.26952 -11.012212 -12.836192 26.463242 -11.191439 -1.2636713 16.879461 -15.348019 -6.360399 3.3168352 -6.5822163 29.887629 -17.051542 -25.767784 -30.560747 12.542149 8.315745 19.174545 -1.8934728 8.969718 2.9822724 0.8566696 -4.7119393 6.4867353 31.780182 -3.2337368 -41.82875 -19.087185 -5.9945965 -1.6843742 0.25403896 -10.583212 24.559141 4.5559196 4.456731 -21.87449 -10.487083 -4.9092364 13.885272 11.417096 -18.01486 17.037794 15.28995 24.164154 3.903965 -44.761723 -17.123297 9.505044 -18.805464 -23.436323 6.9591465 -5.8473268 7.75739 -12.149065 22.113203 20.12135 33.905407 -10.047799 1.7233613 2.120041 7.981156 5.8367305 46.511612 39.982166 -7.352392 -20.985601 22.00516 19.14979 -3.0239859 -7.076902 8.999034 2.2594333 31.803646 -27.778765 -14.98833 -9.042086 36.694035 7.870196 23.401957 -21.225891 52.881737 -6.94824 13.072531 -49.11478 -8.481934 -9.583882 27.541378 13.919581	N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn is an N(4)-glycosyl-L-asparagine in which the glycosyl component is specified as beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc. It is a glucosaminoglycan, a glucosamine oligosaccharide and a N(4)-glycosyl-L-asparagine. It is a tautomer of a N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn zwitterion.
24778787	6.8162174 10.773387 4.8456707 -12.944756 6.9339786 -10.950233 -5.653227 11.2643175 -9.39974 7.8096886 15.03814 -15.040132 4.2471876 -1.557677 -2.044248 -9.833906 -2.198736 11.670141 -22.283968 0.109169364 -9.825233 -8.810655 -0.31482595 -22.42804 -8.943705 14.621537 -0.6596052 19.948107 -12.346321 -13.781179 0.8087276 -10.812963 -3.8736193 10.811644 16.481308 12.5333395 -8.504278 29.823883 -3.205663 12.93613 -5.97378 -15.827456 -3.9462223 -7.585509 -21.97972 1.6750335 -0.9324367 4.564016 -1.5394437 8.954353 17.383038 5.092189 13.822453 8.544611 12.47787 -15.944449 2.3134637 -3.3891 -2.2188387 -8.454067 -2.2900636 -21.378563 3.5401373 24.581066 10.320933 3.2282867 0.60212576 -4.394533 10.727087 -6.1793013 -0.47630382 -1.0178232 -11.56352 12.644899 -3.0823865 3.4000103 -8.039996 12.447557 4.0351057 6.111279 -12.336344 -2.7438345 -0.052163154 12.858233 2.9207408 -0.45042527 9.406318 8.204991 25.370806 -11.827366 2.5118043 11.723041 13.977479 -3.670675 -2.553911 -0.42502245 8.313406 -1.1864982 12.90145 14.171892 11.84299 9.508575 -8.661988 -1.2874229 -21.49036 8.63888 3.9357991 -3.0582922 9.087854 21.520819 -11.721464 7.9180903 -19.65074 -3.3397455 5.8702693 5.467696 -5.0734763 7.1560197 12.244238 16.939085 25.625525 4.8060446 -13.961401 -0.370531 9.246986 -37.179058 19.502287 25.722826 2.8143768 17.395023 22.62614 -14.734112 -9.777745 9.59397 15.649933 -2.291934 10.2824335 6.050922 28.497211 2.3957853 -13.366579 2.9181974 0.08797476 8.933289 24.822912 -30.8826 -6.7655063 24.586647 -18.427439 2.4096603 7.7541385 0.75077987 -18.645449 4.3598967 -10.71593 9.538867 10.711176 23.152466 32.361877 -3.1348338 -20.721016 8.013386 -13.624994 -15.35514 17.535591 -0.40483537 11.851443 20.917953 -11.416446 15.958861 13.210377 20.903196 -1.7577765 3.7776546 -4.7824636 -1.8955226 32.128345 9.905099 -21.631996 -24.708591 2.8436093 4.380093 -10.595103 -2.2130814 14.591674 8.955423 -6.789443 3.1957896 8.8783455 16.167364 7.5894294 29.020544 -3.8592718 -2.8367968 -0.79004264 1.4937828 3.3943288 13.872761 8.2009735 4.1569633 -15.78897 -2.6895838 7.133516 6.8684726 6.8044667 -11.226069 1.8522623 -0.31636104 2.7369583 4.2301903 -10.469867 -2.479051 8.550768 -17.650753 -1.9822736 -0.5079666 -11.119137 -1.152867 21.621193 -6.1040835 -7.30842 12.951608 -12.048793 8.472417 -35.556293 1.7254983 -11.616681 0.040168516 -10.053908 12.61645 4.9349327 7.2643676 -10.526102 -12.377683 4.5206146 1.9111208 24.962862 -1.5418094 -11.329054 -0.04415901 -1.6820862 -3.6237988 7.5373745 -7.390768 7.535483 5.9680657 3.6680768 -3.1155055 -5.899191 15.577296 10.304759 1.0778255 -0.29299918 1.8875293 3.5288382 -4.631236 11.921164 -15.43255 -13.04938 -9.66085 6.31287 -11.683137 -1.2800086 -11.054972 16.246006 -0.505665 1.5412189 -12.450253 15.044112 -7.309286 -11.165819 -5.6661882 6.8105197 4.1495433 5.29016 24.382286 -7.2879386 -11.479183 14.31659 -8.6325445 -7.313053 -3.278458 -9.262805 -3.6830697 17.113785 8.278348 6.1436853 -5.8340483 11.561029 9.193426 18.463633 6.810631 12.819719 -3.345202 11.241686 -14.611371 5.5469513 3.638715 8.41645 11.746691	1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as heptadecanoyl and oleoyl respectively. It derives from an oleic acid and a heptadecanoic acid.
25256841	3.1841536 9.660107 -7.061626 -2.465145 -5.786466 -9.827788 -6.212941 1.5740345 4.9943724 3.5558712 9.493072 -7.8896 -1.6957204 19.33005 4.9790883 -2.6725066 16.110546 2.2676146 -20.198399 5.6809545 -1.9052423 -17.183954 -5.687211 -0.26992747 -3.5344608 -0.33932367 -0.10679388 17.16876 -0.8042904 -6.9497123 2.8655765 -2.8102772 5.2108607 9.851447 9.526362 3.682947 1.6528018 4.8702016 -4.1566567 -6.6725364 -3.056589 5.5811706 8.031807 -13.285309 0.40276998 -7.825674 8.579525 -5.6170983 2.1684668 8.2446 10.462706 -3.4307382 7.935785 6.4200187 -1.0414976 10.197583 -8.641508 -1.6042123 -3.5892408 -0.4346834 3.423296 -4.058748 -6.4148283 9.459312 -4.970082 -3.5633652 7.246133 12.111419 -1.2510012 2.397573 0.6436929 -1.6603782 -4.8470387 -1.6829163 4.311279 -6.0385313 -8.832615 19.037 13.005779 13.061934 -2.1052456 -5.6074734 2.6723084 5.622636 1.5174842 -6.235749 1.0677407 -9.61296 15.388213 -8.792282 0.45869133 -3.806372 -5.157476 -0.19935144 -3.276871 7.2941566 2.009722 5.8780804 -5.398369 -2.7011673 1.2061514 -18.78443 -14.272838 -2.1701317 12.376794 6.547888 -2.8387685 -8.534563 -0.29000482 1.4980386 -8.321502 0.06744993 0.024329241 -3.4205039 15.334802 -7.7213454 0.120131664 -5.129995 8.570932 12.338608 6.022055 2.3198369 -8.1373205 -4.9544225 15.252665 -16.359201 14.360491 4.6841326 -7.45485 11.427904 4.0618105 3.3402872 -16.09438 3.81778 24.171618 8.858942 3.0958714 1.5863343 8.195248 19.32733 -4.1191497 -4.1659923 -4.0486465 7.887811 9.421484 -7.9866476 -8.917407 5.1444397 -12.184993 -3.0992746 6.5507627 -3.428247 -23.899445 6.242279 -1.9242346 -2.6902244 11.4626255 2.4247694 -0.1050236 -12.887165 -7.046936 3.740375 -5.6562576 -5.9787817 2.455714 -2.6472025 20.4058 10.112233 -9.324354 -11.223534 -0.8579541 8.883064 8.081751 -2.8581738 -4.388082 -4.3143253 3.9738724 6.3747916 -2.2637753 9.84055 0.27950212 -1.031312 -16.276686 -4.0658584 2.9194245 -2.9933462 -10.243871 7.06967 3.2245538 1.7544057 5.0941105 3.5964322 1.82634 -0.69846857 -4.37506 -0.8963298 10.245166 -4.3289447 0.21099634 2.9140706 3.105096 -10.571455 4.261173 12.384278 2.382507 2.8527637 2.0420702 -6.3042707 7.0193963 2.7934294 1.8977312 7.18532 -0.8153872 -7.8223424 3.7685006 2.8581388 2.1962564 2.5358117 -2.1238592 -1.1811763 5.1385894 -14.1543 -6.3561807 0.78626144 -6.532366 -8.87077 4.634375 -3.7037299 3.9658492 -3.5824413 9.2653885 8.186122 8.285798 -2.0149865 -3.5644984 -0.86054754 0.18447417 0.9681618 -2.3820493 -11.966555 -2.4487112 -11.391295 -15.7073145 1.0668706 1.5079241 -5.737607 3.2765808 2.6204157 -5.093269 -6.4420485 6.7083654 10.241556 0.57092595 3.578871 -2.335253 2.8101285 8.869365 -7.9330535 0.52057064 -5.554952 -5.4084435 -6.483046 -8.027456 4.4792185 -11.188677 -1.563615 3.0191398 -0.6000718 5.0754843 4.415641 6.548885 -4.9128823 -0.5167366 15.595522 11.623546 -1.1079229 5.4100695 7.900024 -1.2752628 -3.504769 -22.764246 -8.5487385 -6.6393833 12.303199 7.747248 -11.232003 -7.408359 -0.1840984 18.696104 5.1442904 1.4221487 -3.0990033 19.714394 -0.5899625 -2.5589702 -16.748081 6.860614 -6.860573 3.3991942 11.515148	Monodictyochromone A is a chromanone isolated from the marine derived fungus Monodictys putredinis and exhibits inhibitory activity against P450. It has a role as a metabolite, a P450 inhibitor and an antineoplastic agent. It is a gamma-lactone, a secondary alcohol and a chromanone.
439706	-1.5080473 5.775288 -3.4548404 0.32282314 -3.8249574 -3.3216176 -1.3700017 2.4501212 1.0252336 -1.4811307 1.4845436 -4.921367 1.839492 5.989118 -0.7904837 -0.80707186 0.15433128 1.912951 -8.0651 3.2614949 -5.2895665 -3.8761196 -1.9115744 -3.4303074 -4.166571 -0.7608684 0.5955154 3.2792125 -1.2274448 -3.1322486 -0.19571581 -2.3593051 3.0733929 5.784325 4.5260415 4.9228086 0.120999604 -0.09227249 -0.9202689 0.7584321 1.8411791 0.114183486 -1.9613953 -3.8243704 -2.4259706 -0.11004317 2.5948012 1.0099 -0.5679505 0.30482942 4.88645 -1.5414672 0.81579256 3.7239566 0.52077883 -2.0157578 2.189674 -3.2202191 -3.1506574 -0.1650629 -1.5518285 0.3590774 1.0474601 3.6087608 -3.5389404 1.4785001 1.8375702 6.1346006 -0.95328486 0.2557249 1.1588551 3.2184641 -4.395299 -3.9200158 -1.0890572 -2.0948315 -2.941115 3.7383945 5.659122 6.4213843 -0.7777913 -4.465689 2.5053177 4.457982 -0.3539095 -2.1273317 2.5275824 1.3023956 4.57159 -3.5331619 -2.4938555 -1.1188049 0.24357179 1.4099183 -2.2979279 5.612161 0.548177 -1.8045548 -2.8208582 -0.097285345 -0.27595335 -3.320333 -6.0044737 -2.669001 5.406999 -2.7972755 1.1771326 0.87955904 -3.0513005 3.044439 -1.4848454 -4.221252 -3.4251537 -1.1505116 4.269576 -1.0834178 1.3915632 -0.84373486 2.6464386 4.6305003 1.6684474 -0.6459714 -8.372134 -3.0805597 3.7962193 -2.7468796 8.339645 2.6343477 0.81603426 3.8932514 5.785706 -0.7064233 -7.7740073 1.8754069 8.974503 0.06134303 2.5737092 -0.31407422 6.149485 6.568596 0.21953703 -3.9804282 -0.2719849 6.394676 5.1693883 -1.4544157 -1.612431 4.119035 -2.356956 -0.54787266 1.4203091 1.5827461 -13.921463 -0.6069218 0.26341185 -3.9174306 7.942608 0.85379034 0.017799102 -5.720642 -1.5805553 1.8876498 -6.3202615 -2.1363635 2.245933 -5.979025 6.5872374 2.8582861 -2.3696156 -1.9566414 -3.4909189 -0.72574013 3.6973245 -3.6607518 1.795407 -1.5825241 3.0845175 3.5236542 1.2938986 2.307106 1.1254635 -2.2346258 -2.3879273 -0.5103546 4.5003705 -4.780679 -3.3607006 4.6254473 2.5255017 -1.50421 6.310186 5.017059 0.81194556 -3.6854553 -3.2301548 1.1731757 3.8515005 -1.8578825 -1.5053644 -1.0495075 0.65098655 -4.6790714 3.6602252 4.589234 0.57123625 3.7011545 1.9119833 -3.2225819 3.7706041 2.167131 3.7366028 4.56188 2.7584324 3.2119734 6.492071 1.3127954 0.37347966 1.6347349 -1.7784053 0.36373335 1.5809487 -7.355041 -3.048842 -1.1822482 -7.463891 -2.6694753 2.7177494 -4.3875995 -0.5777875 -2.8026502 -0.7989634 3.459104 -0.08651879 -1.6034876 1.8748008 -1.1285762 1.966152 0.75545955 3.3069024 -0.9183774 2.1283815 -5.710368 -3.6914823 -0.531998 1.3024412 -3.232934 2.4905746 1.2965238 -0.89422363 0.9359504 6.608509 1.4301964 1.007552 3.4839742 -2.4287877 1.1068803 3.2192466 -4.521836 1.3423877 -1.1910276 -0.4214056 -4.147905 -5.635269 2.6134307 -5.432938 1.7301222 1.2059708 -0.1244891 3.072876 -0.3454132 2.5036588 0.9302783 -1.3153116 2.952169 4.017371 -1.1907686 3.168115 1.0338508 -0.31908077 -3.5120695 -4.253026 -2.2516587 -2.0634642 3.2858105 5.041561 -3.1354837 -3.595058 1.7869446 4.0553665 -1.4770998 0.98749316 -1.4312756 6.4966717 -4.602922 -0.44465083 -3.7062318 -0.044785857 -0.83606684 1.3374727 1.4835457	Xanthopterin-B2 is a member of the class of pteridines that is 7,8-dihydropteridine-2,4(1H,3H)-dione carrying a lactoyl group at position 6. It has a role as an animal metabolite. It is a member of pteridines and a secondary alpha-hydroxy ketone. It derives from a rac-lactic acid.
54533348	1.13563 12.528587 0.8143897 -2.8249555 2.6311278 -17.917107 -5.366224 6.719703 7.0617356 4.644484 6.25814 -12.847999 -3.3170714 9.061238 3.6068742 -2.1043816 1.920776 -2.9184265 -22.25993 8.600122 -9.767448 -8.99984 -12.528695 -4.986842 -9.591232 1.1750106 -2.31616 7.8486285 -0.13505094 -8.918978 3.5557756 1.1668164 2.5919852 5.837888 13.438079 0.6621501 -0.57743436 7.950401 3.59107 -2.2322128 -7.336008 2.8798103 -4.2924285 -3.4362574 -8.543652 -0.6873275 2.4367356 1.8656642 0.08356172 7.4487987 10.161276 -2.3849132 4.295028 5.162439 8.698628 -2.3229654 0.051478997 -1.2829396 -5.364789 -6.870311 -0.5754524 -6.519049 5.9434943 6.8232584 -6.905399 1.2125452 3.4387658 3.4026682 0.2690443 2.669898 0.27822357 3.551251 -10.807899 1.4167017 -1.9247766 1.1114931 -10.80613 8.713083 2.5273986 6.796297 -4.406203 -4.6161833 0.4447243 6.4929204 0.42955732 -1.6712437 8.597915 2.8935695 8.397598 -7.1704235 -3.4420824 -4.7974086 1.5729077 0.04714165 -3.6891448 0.7487192 6.1934485 -0.43228984 -0.9589012 -1.3218098 4.703538 1.1958979 -8.949775 -0.34149826 4.5556045 -2.6002247 2.960777 -0.15248659 1.1950368 8.150637 -6.160446 -2.1047897 -4.105105 -2.4153838 11.797195 -3.0860012 -0.10212931 2.8917577 11.360384 6.684966 8.913742 -1.0290614 -16.940958 0.092648946 7.4010167 -10.90259 19.180656 8.203881 -3.6427953 7.4391465 5.1199055 3.3371751 -11.016231 11.15573 18.694876 1.4233848 3.3929746 -1.4641519 14.213579 9.840988 0.68039167 -2.848108 2.6636608 7.423765 15.737169 -9.177643 -4.3753686 14.617642 -12.868123 1.153662 9.912816 0.2924935 -16.837149 1.8495395 -2.2905545 3.5440638 13.105663 10.184484 11.507397 -6.9666796 -6.080889 -0.759182 -11.942789 -5.028347 3.0400214 -9.142076 23.055622 6.127614 -4.4132423 -1.9445877 2.1211135 2.790608 9.793075 -4.5399413 0.99220127 -2.3451314 9.272164 2.854584 1.6044383 -0.8028774 -2.1374903 -0.9075603 -3.3777409 -4.079578 10.209508 -1.2566494 -1.1806484 -2.9700513 1.345414 -2.8294935 12.327882 3.219205 0.9577922 -2.8568923 -3.1298134 2.538216 -0.46327993 -3.7127326 -1.4032255 -1.9845592 -0.187382 -3.9193912 6.713254 9.2971325 4.168472 2.2414465 2.3380864 -4.863133 7.675359 7.642398 4.137437 2.178164 -1.4585348 7.5345635 -1.394511 10.093148 0.8520138 6.175162 4.458814 -2.823674 -1.6775731 -13.023656 -4.6439805 3.4478734 -9.004787 -6.851467 -4.0589623 -2.965549 1.9936454 -1.9371866 0.18797833 8.041854 -2.0285566 -1.0799679 -0.086588055 1.7783337 8.711936 -1.2272061 -3.0924644 -3.9950466 0.2492398 -4.5506277 -3.3093834 -1.0232419 6.3886447 -1.6208465 -0.88033676 -5.6558766 -2.6229074 -3.390973 6.0395536 4.9773 2.6864917 1.4367995 1.0102397 8.170707 -1.3672491 -13.274702 -3.3047016 -0.6497881 -4.384647 -4.193259 -0.44943902 3.2922175 2.4203136 -1.7793058 2.8983781 3.3572283 2.0128005 -0.6676931 1.098683 3.5218294 4.4986176 -2.4301794 15.194488 2.751745 3.0660439 -6.2113333 -0.60571295 2.3452175 2.1104522 -5.4436865 -1.3965 1.5202044 5.519067 -8.65494 -1.1211182 -4.9770637 3.5405002 -4.718771 6.651903 -2.5496864 9.150585 -6.6015563 0.37787965 -9.978723 -3.4040394 1.7562282 0.651005 3.0395904	L-threonyl-AMP is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-threonine. It is a purine ribonucleoside 5'-monophosphate and a L-threonine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a L-threonyl-AMP(1-).
126480602	3.0802076 26.815746 -0.0027555078 -23.61426 -6.6093044 -34.989815 -3.9418895 18.216795 4.8105717 27.050808 24.269894 -19.719885 7.2897124 13.683355 14.435706 -20.601755 18.361044 -4.2997465 -61.725468 3.4444573 -11.741441 -33.384014 -27.552435 -32.03687 -24.71207 -0.6096184 10.814858 52.095146 -15.7129135 -26.682024 -1.8314438 -2.933669 6.617219 18.772675 46.529747 16.400885 -3.4948564 29.753475 0.7504316 -2.6785283 1.1126595 -1.1739068 -6.8408217 -24.76321 -32.806965 9.95268 2.3489606 12.47597 -4.4786253 32.46231 34.869904 -12.014724 34.43686 28.486687 36.02889 -13.729772 -10.162739 3.1921897 -13.698086 -27.195637 19.204073 -28.816631 13.389603 42.930614 -17.888998 10.650995 15.9693985 -9.358335 27.042046 -3.7762668 14.537244 19.79879 -49.76248 14.89757 -9.774315 0.16687763 -40.96456 21.72912 12.578302 -5.5095806 -29.177902 -8.882065 -12.466677 14.137918 8.703112 -4.7103534 20.761393 2.599014 35.334576 -12.502837 -6.9214964 9.149533 27.818443 7.3605294 -7.5635705 -1.9328102 31.27324 -1.8915193 16.288193 -5.2838426 26.678463 4.2820115 -36.936764 -15.7574835 -8.8372555 11.240884 -4.576363 -4.0277367 19.124222 26.822672 -23.447802 7.1559553 -31.975138 -4.4017744 12.037624 -17.660604 -20.553986 13.813868 27.80075 39.111034 37.49833 10.012553 -3.290143 8.573034 16.275917 -62.819214 48.67126 39.74534 -16.915453 38.567326 21.207485 1.7252476 -43.819275 38.59218 52.85588 -5.4279275 7.0875974 7.514846 73.45653 39.530518 -25.90138 -2.8227606 -3.3509436 28.02973 47.819756 -76.35069 -12.434434 38.768936 -55.52811 9.910384 0.7202874 4.8507457 -58.659115 21.03277 8.554947 4.2972417 40.890514 53.146873 69.45171 -23.682154 -59.660553 10.289068 -28.05143 -25.402075 18.528618 -9.280904 41.65845 34.82712 -36.66672 8.987183 24.20226 44.27264 9.700514 4.4527597 -21.82329 -12.347712 58.52213 40.183582 -15.676831 -21.30412 -10.686945 3.0051947 -31.719843 -0.6689359 29.222687 7.925635 -6.2620296 -5.8132854 7.6614137 5.5000553 11.665964 46.295452 16.1646 -7.3732553 2.7500107 14.372919 23.607168 2.2356987 2.0696342 13.528022 -11.330733 -3.8871849 24.10252 32.582638 7.782341 -5.0426073 4.6615605 -9.949463 10.404927 16.025146 -11.998926 5.7706146 -6.4100327 -25.96758 2.6031947 4.3166084 2.0010693 0.98000354 37.868362 -10.945414 -7.9770546 23.203827 -21.01987 25.378056 -44.350624 2.8203084 -23.371809 14.398325 0.89343834 14.837267 3.7618897 14.961496 -13.807855 -17.753754 7.730091 2.9956584 27.88923 -17.607714 -30.41623 -29.492561 -2.5926204 11.761703 3.6595855 -19.327225 11.996819 9.837392 -3.3622606 -9.671744 -10.102482 22.887455 15.505384 2.8847678 0.18700227 8.18714 9.498092 0.18291345 14.645208 -38.454487 -15.6182 -1.9787048 -9.125637 -36.192627 -8.353967 -5.246699 11.377087 11.087683 19.384148 13.084804 25.259079 -16.062342 -10.830157 -1.687168 15.770961 -0.4865997 25.09566 41.2646 -7.8732886 -16.601532 20.149883 8.97188 -21.86413 18.910831 -19.083086 -4.7584534 31.565788 -18.47565 -5.7270064 -9.826246 40.41649 18.669962 31.47654 -3.1663396 35.00141 -1.473094 5.3216205 -35.658497 -4.742448 12.332267 19.256607 14.955009	4-O-[di(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[di(2R)-1-glycerylphosphono]--N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of a 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(4-).
54147109	1.6855296 11.972515 0.74860764 -2.3779607 4.1297626 -17.431599 -4.5907574 8.350347 6.4845276 6.0825534 6.6236434 -11.629443 -3.0542867 8.754348 3.4364476 -2.6105194 2.1159227 -1.755366 -20.891817 9.221305 -10.03595 -8.223616 -14.201323 -5.116004 -9.061931 1.7722849 -2.0478234 7.049973 -0.2289083 -8.361173 2.5301132 1.9003888 3.190929 4.947856 12.539533 -0.19733673 0.39318702 9.404722 3.5811756 -2.2696538 -6.919518 2.4477367 -4.0256686 -2.1201272 -8.747404 -1.1291152 1.7641991 1.9084183 -0.35270917 6.7305903 8.8204 -2.174189 4.268843 5.2482305 8.664624 -2.7412126 -1.4432182 -1.6656059 -5.682001 -6.1244993 0.11126899 -5.418048 6.199158 7.280442 -6.8554215 1.9357936 1.5652889 2.3721898 1.6051509 3.2253385 -0.4767211 2.7015522 -10.798693 2.1700113 -1.9683256 1.8060533 -10.175957 7.9423914 1.653168 6.092494 -3.7723885 -4.3470116 0.54050285 6.19219 0.008751474 -0.9049118 8.631285 3.190484 6.845956 -6.1087403 -3.4016871 -2.6667776 1.1405475 -0.01427412 -3.7841513 -1.0627581 6.434941 -1.7334058 -0.022806607 -1.0899211 4.651314 2.791307 -8.841477 -0.1373139 2.8888052 -2.793356 5.057837 -0.76251966 2.1473005 8.544008 -5.298332 -0.6870366 -4.1463885 -2.4744349 10.686733 -3.743855 1.2160743 2.2282379 11.243524 6.8702455 9.223517 -1.2170348 -16.984327 0.048848044 7.1849422 -10.016054 18.212461 6.959161 -2.1553602 7.572832 5.544732 2.84653 -10.491879 12.291653 18.294834 1.8109832 3.8277924 -2.5742388 13.556424 9.623064 0.44593638 -1.9954886 4.513796 7.7005816 15.9232435 -8.84241 -5.0052285 15.2480135 -13.976013 2.371071 10.236973 0.89541674 -15.588404 1.0678737 -3.268441 3.995393 13.6599865 10.347234 12.11805 -5.7020164 -5.991242 -1.1387932 -12.303349 -4.43237 2.77426 -9.497929 22.09304 5.657599 -4.813301 -2.0970192 3.0915968 1.431411 9.713066 -5.249132 1.4034058 -2.3309848 9.842542 2.2846165 1.9682289 -0.6017831 -0.5543946 -1.2941976 -1.9665301 -4.367182 10.888068 -1.3202515 -1.2387913 -3.7859201 1.3055327 -3.613122 12.954811 3.2211936 0.58360136 -2.653516 -4.1790433 3.687242 -0.73602664 -3.806866 -1.1910808 -1.5373602 -1.5199142 -5.6715236 8.057087 8.86306 3.8265119 1.9858246 2.31155 -4.2350264 6.9961915 8.288352 3.229918 2.6399534 -1.2676253 6.169102 -0.12325796 9.534884 0.61020917 5.8285666 4.586416 -2.9120102 -1.8741802 -11.248615 -4.697662 3.812559 -9.291586 -7.374807 -5.173494 -2.5855477 1.9212049 -1.704363 -0.72521734 7.1018963 -2.4177682 -1.0780609 -0.88125163 2.260064 9.26325 -1.3223423 -2.8046796 -3.6138635 2.1510415 -4.8834767 -3.6700974 -1.2245611 5.7380905 -1.7753645 -1.229992 -6.0715766 -2.4182677 -2.9873939 5.8190885 5.9498787 2.8664052 1.4246631 -0.3032667 8.024956 -1.3172319 -15.658829 -2.7071054 -0.5375825 -5.4916563 -4.6308527 0.28123578 1.723373 2.5076816 -2.7831664 3.6385226 3.4772773 1.9703293 -0.8721384 -0.2927988 4.2413836 6.6344314 -2.1314893 14.114994 1.7104447 2.032889 -6.5546713 -1.2987862 1.6696814 1.6715534 -5.8909526 -3.1140237 0.56454885 5.3204594 -9.834443 0.34438425 -5.3262987 3.4142213 -5.2358155 7.252507 -3.4802055 8.6845255 -4.7492814 -0.03809005 -9.382308 -3.2242079 2.4570415 2.2132592 3.982391	3'-L-cysteinyl-AMP is an L-cysteinyl ester obtained by formal condensation of the carboxy group of L-cysteine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-cysteinyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
5318096	-3.5128794 6.347376 -2.9409037 -5.026837 3.882455 -14.638144 -8.547782 3.3230991 -7.445264 3.6132593 11.4008875 -12.766682 4.8113914 16.478794 12.177129 1.1248974 6.7283173 1.9793576 -16.835178 7.3662677 -5.434579 -9.016913 2.4660423 -12.945807 4.2594023 1.0917057 -0.6552393 12.11634 -4.0371284 -3.301678 -1.3331258 -3.4352155 5.559905 5.3759913 -0.49123454 4.522018 2.7616773 2.6835842 0.076528914 -3.2770145 -4.817605 2.3304594 2.0450916 -10.312549 1.988744 -5.542859 12.747981 -5.6013427 1.9040539 11.028748 10.516369 1.152211 4.137041 4.4289513 -3.902813 2.9700181 -12.752793 -6.7950478 -4.1088047 -1.3239205 -6.9316587 -2.3140836 -3.6776645 1.6060982 0.7051207 -2.734692 0.77641267 1.6051146 -4.8271656 5.1958504 5.911633 3.1605432 0.0646352 1.9763978 -3.5677705 -8.065247 -11.905654 15.819344 13.793478 9.52491 5.964265 -6.1718197 0.12569323 -1.2830285 0.009520315 -2.6734471 1.1472908 -6.653127 15.80335 -6.2231154 -0.90632135 -12.653263 -1.3607808 -0.3580981 1.0842979 1.2162907 1.9740239 1.7304325 -11.957517 -0.35069373 1.3590918 -12.185521 -12.934416 -3.0503647 10.971223 2.956309 -1.7896935 -7.2555585 4.577882 -2.1563005 -6.757316 -5.49181 -4.212352 -3.5168848 12.071591 -8.185446 4.897802 -3.1343315 2.5758042 10.749668 4.948362 -0.60271734 -8.022443 -4.323388 15.81836 -12.324741 6.507774 11.541774 -4.376972 2.7183447 4.3031845 0.64463955 -12.629333 -3.8742788 14.883693 9.62835 -3.443796 -7.4032373 5.3457165 10.026255 -4.607675 -0.91509444 -1.3491025 7.1652584 17.588144 -11.316614 -2.1503887 0.65486044 -12.111656 3.476399 15.906972 -7.187712 -23.786901 4.721039 -5.6562805 3.6439033 9.079838 0.5824232 -1.887985 -15.065037 -2.6442106 -0.088747725 -1.2162766 -4.587963 11.941281 -3.0133142 17.864904 6.2304845 -3.4072938 -10.245293 -3.0930228 1.6410109 12.008005 -2.7859628 4.4321694 -4.3468122 5.8780537 -0.7230436 -6.805993 7.978643 8.6149645 -2.1323805 -16.074984 -7.2081165 6.8849635 -3.7394273 -10.827194 1.4278525 -2.6331902 3.3553638 10.06233 -2.4890568 1.0669634 0.22806731 -12.277043 -1.543384 9.089904 -4.108401 -2.2278001 -2.4701712 5.9801946 -16.416435 4.3690467 3.64983 0.60725117 -2.667499 -2.409497 -5.721479 10.036475 3.5898778 -0.5542494 12.194249 2.4236858 -2.3287163 6.9109235 2.1760395 -1.371617 5.4787846 -0.6514978 -7.790927 4.3903046 -15.437837 -9.683083 -3.7996097 -11.319546 -1.8915523 9.082354 -5.431581 0.13335949 -7.5841193 7.9235992 16.391075 6.333645 -3.9242678 -7.1397133 -0.56730956 -6.458358 2.3422382 1.4358609 -6.5420313 -0.09020435 -8.111999 -7.02674 0.7928154 1.6207123 -3.8614433 2.8874605 -1.1773089 -3.7605033 3.6396134 3.2177234 13.923339 1.9261689 2.651631 -5.402019 -1.074256 5.95627 -8.739209 -1.9384058 -9.602513 -2.0414188 -8.437235 -10.000429 4.7011895 -15.256884 -1.1597838 0.45860022 2.0650597 0.86774576 8.394191 3.1484456 -4.1929874 -0.75544745 17.353003 13.808192 -4.802063 7.1374454 10.519158 3.481039 -0.8354083 -14.325669 -12.25837 -7.942898 11.316774 8.72702 -8.204657 5.8034625 -1.5518936 11.858391 2.5648968 -0.40251184 1.5465435 10.179041 -1.3342038 3.6557894 -8.166729 7.4784894 -5.792446 3.024085 6.255143	Quadrangularin A is an indane-derived stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has a role as a plant metabolite and an antioxidant. It is a polyphenol, a stilbenoid and a member of indanes. It derives from a resveratrol.
11979046	-2.3271275 9.6331835 5.842348 -0.016983446 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.138479 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.5018766 17.737724 0.6898061 -5.2229047 11.170491 -4.5837936 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.9962612 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348856 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058991 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.358305 11.021786 -0.6258317 -16.698606 -0.21127224 12.198044 5.784292 0.05041629 3.8765004 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976499 18.285799 26.465324 6.083322 7.5749354 -4.065649 17.140242 16.221907 -10.916312 0.7550254 5.9930053 4.4381948 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.432088 12.275757 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.7760358 -9.642932 -0.6868724 7.0062685 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962124 14.1577635 13.696691 -2.9476354 -0.7403699 -13.8894005 2.8463154 -12.124667 -0.41905326 1.3232124 -5.3204403 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199406 -1.0915827 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309734 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394156 3.0199468 4.5219154 3.552534 -3.9329987 0.7862262 14.385743 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.5699904 3.8585746 3.9902978 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430035 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.2677956 0.45074916 19.158459 18.623842 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264684 -0.6336343 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-Glcp is a trisaccharide consisting of two beta-D-galactopyranose residues and an alpha-D-glucopyranose residue joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-lactose and a beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose.
16680207	-0.9045794 2.894611 0.65745497 -2.9779887 0.5945445 -4.1078253 -4.3030696 1.4518511 -2.2731206 2.077313 4.883315 -5.3137746 1.8460613 4.9246297 2.5303183 -1.6665715 2.900472 1.7361991 -7.084636 2.5992692 -2.4346488 -2.4274762 1.3069019 -5.6978917 -0.6319876 0.04571587 -0.21708989 6.5814123 -3.2374687 -2.6854405 0.37826642 -2.2675939 1.0092063 3.2294838 1.5853938 2.8150082 0.049645655 4.1507163 0.19106933 1.0054309 -1.6600866 0.59437764 0.45619756 -4.613792 -1.6710874 -2.8674822 3.5373123 -1.4455569 0.81277776 4.5436544 4.6324058 0.09736279 2.2609482 2.8978891 -0.107256904 -0.24425125 -1.4697733 -3.019643 -2.0834947 -1.1541449 -2.6617177 -3.3196785 -1.1273818 4.618333 1.1843369 -0.40615916 0.43261996 -1.168481 1.8885229 2.4059663 1.0599288 0.19340807 -2.3919911 2.1441429 -1.9564788 -1.6189092 -4.4594707 6.073505 3.2891166 3.9544227 -1.2011425 -2.636824 -0.21389979 0.7160099 1.129555 -0.75220525 -0.26151684 -0.23877932 7.8131876 -2.7563796 -0.43618143 -0.64786613 1.328378 0.4053715 1.6478801 0.6787863 2.3338041 -0.38815713 -0.18005149 0.43247005 1.1870303 -2.342017 -3.9795754 -2.1862457 -0.9203043 2.3039854 0.7994663 -4.5372276 1.0643929 3.1672096 -2.9368773 -1.3603511 -5.040965 -0.79129905 3.271999 -1.0645527 1.9533774 0.9709494 1.3901254 3.6480122 4.0136933 0.24634029 -3.3181915 -1.1636821 4.3632827 -7.6027765 4.764826 4.873538 -0.68637526 3.0712044 4.650395 -0.51307875 -5.286575 2.270008 6.142778 3.3084822 -0.7226812 0.20013662 5.934282 4.0788918 -3.8410215 0.05065605 -1.9942956 2.0896459 6.8943133 -8.031907 -1.6426022 2.3394773 -4.736576 3.0698671 4.4968214 -1.1204872 -7.712767 1.5290709 -2.7394388 2.8558662 4.7211533 3.1339903 4.7703567 -4.355657 -6.1246157 0.42095473 -2.3664174 -3.3430314 5.9108353 -2.185928 6.906872 4.6185317 -3.7102728 0.5192058 2.8932493 3.7841742 2.4858952 0.43884745 0.74393255 -1.5239187 5.927125 3.0003507 -5.6517954 -2.6875598 3.8312871 -0.61777955 -5.156377 -0.99587303 4.187955 -0.112993464 -3.4551966 2.3815093 0.1667547 2.5942297 2.7459593 2.5340981 0.8096049 -0.5074848 -2.248356 -0.5611048 2.4071257 0.96016026 1.0281411 0.0056058615 -1.5423847 -3.7024827 1.8367511 3.157368 -0.46635017 -0.9092474 -0.72548246 0.47843608 2.3292565 3.1660848 -2.689115 1.9535435 1.7898098 -2.9847696 2.1747181 0.83083546 -2.911636 1.0739167 2.4138796 -1.210304 1.255971 -1.9972191 -5.134146 1.7203212 -7.546534 0.18841271 2.329766 0.034640417 -1.5385638 -2.0645397 2.389666 4.898661 -0.94929075 -4.0529203 -0.70289147 1.9627502 2.5325367 0.13673487 -1.2836359 -0.7029965 0.83472466 -1.3624644 -0.014630422 -0.8434863 1.4444411 -1.5624003 2.317135 -0.23310637 -2.0446296 1.974041 1.7577575 2.7735946 1.7705531 -0.46079957 -1.4328136 -1.28673 2.3795261 -4.083376 -0.5917583 -3.750841 0.6950469 -3.8913069 -3.1932998 0.048441157 -0.555778 0.3036122 -1.2711284 -0.22643314 1.4154508 1.369455 0.05094011 -2.365272 2.0643497 4.6171627 5.613238 0.3522115 0.6382101 1.0899053 2.53169 -0.17640689 -5.2788515 -3.3763638 -4.0778008 2.4736094 5.411574 -0.8876473 3.8681428 -2.0074222 4.674326 0.7082212 3.1721115 1.7627944 5.6887565 -1.7562271 2.682003 -3.7502537 0.96804136 -1.2954607 1.8559601 4.3016887	Propyl dihydroferulate is a carboxylic ester that is the propyl ester of dihydroferulic acid. It is a carboxylic ester, an aromatic ester and a member of phenols. It derives from a 3-phenylpropionic acid.
73801	-2.2981858 4.189922 -4.8704224 -1.4340525 -0.67377955 -5.266519 -4.726713 3.6234934 -2.065484 3.0248013 6.971606 -9.259006 -0.11426651 9.927877 7.7110033 -2.4299216 4.298424 -0.62018234 -12.231453 5.4588175 -4.316719 -5.2113576 -0.19907345 -5.2304444 1.5827504 0.14661029 -2.4805136 5.4800806 -0.84802836 -7.812009 0.4720617 -1.1062232 2.5674922 6.209249 3.9004505 4.045984 -0.08595837 5.165282 2.9323802 -0.6489343 -2.0382614 1.1816137 -0.9615315 -7.2497716 0.9518072 0.44922847 6.91055 -4.9737225 0.0033474267 5.8357944 6.8688116 -2.5424712 3.9148726 4.678878 0.7334776 1.2682912 -4.400088 -4.7414546 -3.7692955 -0.73416173 -2.810569 -1.8912312 -0.6747635 3.0444717 -3.9958367 2.8820198 1.4138203 1.9810975 -2.1708226 2.9289181 2.4472103 -1.4085428 -3.488825 0.20351207 -3.0155864 -2.5536885 -5.1792374 7.4786725 8.825749 7.3334227 -0.047969937 -4.6234283 0.1106803 2.162661 2.058722 -0.7348135 0.065197416 -0.058578573 6.3027034 -2.4525788 -0.78272766 -5.3575 -1.5908908 -0.5255154 1.1634455 1.16593 1.6622616 -1.440393 -2.754824 -0.9529409 -1.1503059 -8.139908 -5.8151565 -1.3131703 3.7943735 1.2134639 0.62026054 -3.069943 0.94728494 -0.38476562 -5.73316 0.21827704 -4.4607296 -2.4718406 5.8607397 -1.3723197 1.7321965 0.8419313 1.0695264 7.874818 4.9305587 -1.484282 -4.3229165 -2.7746136 6.1885614 -6.484232 7.048561 5.8069034 -2.955518 2.3693454 5.5010595 0.370327 -9.441945 3.13892 8.35956 3.9720876 -0.43586808 -5.200292 3.808367 5.62369 -4.226982 -1.8294384 -1.3784398 3.6911633 8.409426 -4.189753 -0.40033537 1.609201 -5.855429 -0.11296646 6.7422404 -4.7447577 -13.170973 2.770572 -3.5246916 -1.4524502 5.5139284 -0.39171004 0.34211475 -6.7668643 -0.42466766 0.2398699 -4.540259 -0.99627614 8.35407 -4.8775225 10.682989 6.427151 -2.1714194 -1.4111899 1.4181912 1.3131698 6.6325173 -0.032103725 2.9459639 -1.0255837 5.721667 1.1430743 -4.799238 2.1673493 4.4959335 -2.7537298 -7.0991874 -3.1415036 3.0174875 -2.2635853 -7.936481 5.397711 -0.14950873 -0.2815973 7.1260056 0.37951207 0.44864208 1.6117191 -4.5906296 -2.8092377 3.4703038 -1.5315297 -1.3258517 -0.90693784 1.209404 -7.5281954 0.96652657 2.578227 -0.71422714 -0.15670484 1.5652435 -2.676539 3.9175215 3.2900264 -3.1356719 8.302237 3.8892055 1.3498256 7.002685 2.0747156 -1.2162697 5.8480334 -0.62313586 -2.2356956 0.55235267 -8.368293 -6.277834 -1.3378813 -5.767125 -0.9512482 6.7031097 -3.759512 2.5923352 -4.3194146 3.8774157 9.540768 1.3104645 -1.9965585 -1.7882997 1.2132843 -2.8337731 0.44745526 -0.30241495 -1.8532443 1.133308 -6.0542355 -4.950459 0.678751 -2.045886 -2.8786056 4.6302185 1.2279991 -5.31774 1.4323378 3.1679754 4.654237 5.1318817 2.8462589 -3.1070604 -0.09758052 4.018269 -5.0252304 2.6359315 -7.5159626 0.7544646 -3.1420214 -3.971035 3.8702874 -6.340801 1.0269508 0.1707584 0.60735863 2.0059602 6.604457 2.827293 -1.5919933 1.1731975 10.720125 9.296431 -4.843739 3.029827 5.9997525 1.3776538 -3.2290409 -8.796975 -5.818113 -3.0809417 6.820715 4.266242 -3.4384475 4.2232733 -0.92724395 5.0009856 1.4272735 2.1300952 -1.2158871 6.09543 -3.863873 2.1519995 -5.4314876 2.7038338 0.89137137 3.4854803 2.095512	Gallocyanin is an organic chloride salt composed of 1-carboxy-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has a role as a fluorochrome and a histological dye. It contains a gallocyanin(1+).
2795	-2.152732 4.6884236 -2.4166472 -1.8755425 0.96957725 -4.578938 -6.1834254 3.2477524 -6.2434626 4.7673645 4.3216887 -2.9921448 1.1419401 5.149287 3.9974654 -1.0229514 4.476806 -0.09446113 -10.042341 3.4838755 -5.5968447 -1.3217232 1.3349897 -7.727527 -0.6342442 0.42359075 -1.3075671 7.091992 0.01611571 -6.3365507 -1.5004457 -0.28223175 2.4384265 4.87128 0.914937 4.15336 3.8535566 4.187984 -0.7516505 0.058782827 -3.763429 -0.11841383 4.3561854 -4.653223 -4.3221445 -1.8599474 7.1626267 -5.1095724 -0.7734711 1.78061 5.367005 -0.83321834 6.169338 0.6567228 -1.3408104 1.116815 -1.7739311 -4.2468433 -5.496516 -1.3941654 -1.0295712 0.66647995 2.256899 6.024691 -1.1175355 2.721753 -1.555403 -1.2255654 -1.5233836 1.5737821 -1.4441278 4.473667 -2.9427607 3.0357296 -1.4265114 -0.0818564 0.079003386 4.1995053 6.25507 4.3184586 2.2141783 -0.7365623 1.767918 -0.22237077 -1.4128623 -1.3314874 4.3384314 -0.6012686 6.7563915 0.42461318 -0.38294092 -5.447446 -0.41953263 1.2114501 0.9355049 1.7352984 -2.5391004 1.089358 -3.5189333 1.0182434 -1.7774787 -1.625598 -2.1940098 -0.9985317 0.8973412 3.0798852 0.09601405 -1.3067588 1.8276653 2.1507268 -4.0629897 -4.604218 -6.170743 -6.031738 3.4461932 -3.109044 2.6473744 3.9688504 -2.0500364 4.637253 1.7133014 -1.3770307 -4.0475154 -0.5420802 5.505334 -7.3522816 3.5717535 5.071151 1.5149043 2.787751 6.501585 -2.1680794 -8.875056 3.8181224 4.864087 3.698144 -2.0262418 -4.303515 0.34760427 0.99174374 -4.3742027 1.470565 1.4984169 2.9275873 8.150615 -7.5856166 -0.8512979 2.050072 -7.4788666 2.6287603 8.327446 -8.19667 -9.639894 4.7184134 -1.8877995 -1.708892 1.7310243 -1.017385 1.8811048 -6.40794 0.3226984 -0.3556477 -6.9111786 -2.1908875 1.7480161 -1.4113758 11.187444 6.487324 -2.5200398 -1.7817982 0.24256647 0.0964088 5.952993 1.1777334 5.457255 -6.91644 5.0486035 -0.5929195 -9.969915 -0.682994 8.494375 -0.399092 -4.9326887 -0.972833 4.816541 1.016536 -7.0126486 4.1184683 -3.8208141 -0.39549482 7.800457 -1.0118512 -0.55323946 -2.1927924 -1.9176136 -1.7005336 2.6286907 -1.7470098 -1.5533642 1.4882017 3.2716613 -9.20025 2.6264136 0.26153305 1.1209847 0.15083547 0.29102635 -2.0420194 4.338646 1.5602001 -1.6584933 8.295452 3.5526652 1.203479 5.2032566 2.3012905 -3.8048248 3.800535 -0.22336745 -1.7932832 3.1682625 -8.449647 -5.2030306 -2.6354198 -7.0115104 -1.396463 4.2259855 -2.0709512 2.3136184 -2.3112066 3.6827831 8.741277 2.5000083 -0.46329826 -2.2475262 1.9654727 -2.6610658 -0.20182562 -0.18078293 -0.13106595 -0.7957051 -3.6599097 -1.4030191 0.8836779 -3.0942607 -0.31517348 3.4236786 0.029963845 -6.399707 2.5946026 2.3277364 6.279997 5.1544747 0.20540525 -5.0590954 -1.3470094 4.4211745 -4.556174 0.27045324 -4.522519 -0.5442366 1.4033445 -5.102859 1.5088177 -4.3688173 -1.3410773 -0.6185923 -0.2287564 2.1661396 6.0662003 1.2103716 -3.3573756 2.2708514 7.6423106 10.954652 -5.515837 -0.646608 5.806892 -1.0526102 -2.755892 -9.665445 -7.42028 -6.967155 5.248431 1.4046758 -0.67600495 5.670493 -3.216117 4.0071597 1.0177529 2.310495 2.788291 6.109176 -3.230653 2.5259533 -5.314036 2.6921172 5.9761653 2.7807937 2.1397693	Clofedanol is a diarylmethane that is 2-chlorophenyl(phenyl)methane substituted on the methane carbon by a 2-(dimethylamino)ethyl group. Used in the treatment of dry cough, it suppresses the cough reflex by a direct effect on the cough centre in the medulla of the brain. It has a role as an antitussive. It is a diarylmethane and a tertiary amino compound.
25229587	7.158305 22.689064 4.860194 -10.818639 9.375676 -27.626965 -3.6864674 19.253271 1.7229357 14.759895 17.26723 -20.618517 -1.3477356 6.072646 4.2427025 -10.211639 5.168197 2.911047 -38.823616 13.76878 -23.782715 -20.436972 -18.022861 -25.542736 -17.515202 12.359981 4.6405067 22.727306 -11.125423 -16.861565 1.2831093 -3.2955492 2.4663417 19.657898 23.08876 11.876467 -0.31764513 28.800072 -2.120089 8.245008 -14.593466 -5.412161 -5.7529497 -8.706446 -26.205229 -0.6601553 4.8807635 2.9008589 -2.0632708 15.613974 24.325361 2.8300111 15.620385 14.372257 21.318707 -10.691323 4.688158 -1.2079068 -7.2979574 -15.503501 3.125524 -20.803425 13.318854 25.611303 0.09112106 -0.81537426 4.8967977 0.45205703 6.7326274 3.068196 0.025143743 5.8352013 -23.63972 14.532702 -2.1807742 3.6800385 -17.38779 13.511999 6.291068 7.3299904 -14.102879 -10.5241375 0.0027330816 13.942499 3.8258333 -4.028276 15.80405 8.632683 25.070488 -13.922163 -2.5489354 3.0674236 10.908207 2.5600245 -4.8884573 -1.0939265 14.511219 -3.0986323 9.875473 9.025358 14.397378 12.907269 -15.454882 -2.8817608 -6.7296715 1.5349921 2.208802 2.8643644 9.453655 28.40528 -21.185328 0.24710166 -17.48465 -3.5538254 14.946514 -4.317496 -3.7759185 5.300952 17.486036 19.959633 24.859259 2.497857 -31.24 -1.0820093 12.9446335 -30.364851 32.83736 22.45779 -3.7348506 23.956158 21.613024 -4.1033688 -20.519802 22.30442 31.190556 -2.6657178 10.817282 2.899975 36.278114 14.495918 -7.418788 -4.8400855 4.5559397 20.066996 35.21133 -32.88571 -10.421221 33.37919 -29.236975 5.6133223 18.883062 -0.052868538 -28.052134 6.8096104 -12.142475 8.933816 24.633862 28.374569 33.734615 -11.802791 -20.228647 2.3417902 -26.428984 -15.134062 13.998786 -9.704492 34.790314 17.794071 -18.080507 3.1155393 9.298284 18.537506 11.475758 -6.12209 -0.6107673 -6.5578537 34.150555 13.041247 -12.053905 -14.705191 2.3554204 -1.8702617 -10.29818 -0.8484925 20.951117 5.4763527 -3.5481615 -3.8943295 7.816822 5.4881654 17.258242 20.87927 0.35336608 -5.014119 -5.382931 9.085563 2.8148284 1.6537263 1.2841462 -0.99648803 -12.893206 -11.385477 14.750492 18.078175 4.806276 -3.1956494 2.8217504 -3.6702995 11.991605 13.769107 2.0993004 3.8782103 4.424859 -2.998919 0.4540695 11.420646 -11.661729 7.3989973 18.684223 -5.1415014 -6.461383 -4.454832 -10.711299 11.707085 -30.235857 -8.671352 -10.081011 2.4697595 -3.5492523 4.401914 -0.64127487 13.97706 -11.206783 -8.552066 0.16461883 1.9195625 25.902082 -2.9854827 -6.792912 -4.1071534 5.167644 -2.4618611 1.5999577 -7.2139106 15.762296 0.9815441 2.8029497 -11.452409 -7.1784735 3.8697903 18.649689 7.486995 4.1651654 3.2430866 -2.35154 5.8850336 8.833931 -26.156443 -10.6450405 -5.0615563 -2.316772 -13.612517 -4.4376097 -6.064654 10.859538 -3.7388918 9.187299 -3.1095557 14.757416 -8.713948 -3.6353467 2.457338 12.524941 -0.9872896 22.803762 13.836159 -7.228398 -17.035906 5.6862736 -1.4141829 -2.6082335 -7.6083083 -9.790677 -0.8988668 18.871517 -7.16633 1.1828486 -6.4167023 13.397058 -1.9055426 19.533453 -2.590547 19.398727 -6.5304027 4.547435 -24.327438 2.0283797 7.8150783 9.880398 11.562342	3-hydroxyicosanoyl-CoA is a 3-hydroxy fatty acyl-CoA in which the 3-hydroxy fatty acyl group is specified as 3-hydroxyicosanoyl. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 3-hydroxyicosanoic acid. It is a conjugate acid of a 3-hydroxyicosanoyl-CoA(4-).
449278	3.9045224 5.715851 -1.5411971 -5.699116 0.46489978 -2.05774 -5.812287 4.037908 -5.7081356 3.7360084 4.0984983 -5.6564164 1.9470634 2.7507515 -0.8981753 -2.029517 4.9404917 2.1727786 -2.5847464 3.5583532 -4.327896 -1.1870259 -5.1135926 -8.282992 -0.32644808 2.3464894 1.4072319 9.390942 -4.799948 -4.4312725 -0.3677875 -1.9911942 0.4695239 5.1542034 2.6809547 1.748354 0.35184845 5.379437 0.5523584 2.091528 -5.1416416 0.6240219 5.376404 -1.4440877 -5.403542 -2.3371978 4.6697826 -3.6037202 -3.7867537 2.3488867 5.6429152 0.84250164 2.5557644 3.0982575 0.29170284 0.052779872 0.0029805042 0.57584584 -1.9134945 -0.761359 2.6572328 -4.180148 -1.2248393 6.87583 1.1157926 3.8673983 -0.76885766 -0.66545635 2.2159429 0.63897204 0.12820947 2.6210926 -2.6255968 0.49246302 -0.9055387 -2.8817687 -4.076347 6.3566465 5.0426774 4.892159 -3.0855942 -4.542266 -1.4419305 4.3757834 1.3043809 -2.7758687 0.17698887 -0.117382735 12.105589 -4.388344 -0.8753951 -1.0334821 -1.0794872 4.7380295 -2.2265232 2.8519645 1.0861722 -2.4178903 -3.7022285 2.477489 0.8789078 -3.7338994 -6.9327903 -1.8488196 -1.382177 3.2129345 -3.6283846 -6.4051213 -0.022744961 6.596964 -5.087304 0.8509452 -3.437005 -0.30324513 2.928797 -2.7442517 1.7072027 1.8561621 1.9792771 6.73052 1.959675 -0.10569543 -3.8006115 -2.878865 7.2452602 -8.721276 7.8857245 5.5931015 1.4747385 5.6250196 5.680418 -0.55166423 -7.3968816 5.0573297 6.128593 1.2230597 0.75781983 -0.29701614 7.463325 3.436162 -2.4403577 0.9011758 2.0298302 4.083644 6.0020967 -8.8389015 -4.1471806 7.252426 -5.458622 3.4437892 2.8750148 -3.6487958 -5.9192557 0.19163018 -1.3457222 -1.050846 2.9930143 3.7046847 7.0862226 -4.466803 -7.322542 0.56151545 -7.5539937 -5.1358657 0.75804853 -4.160692 9.205445 5.570169 -3.954254 -0.3658333 0.28375486 1.1092227 4.5576105 1.730494 -0.4963773 -1.2129973 4.612762 4.106837 -8.883735 -2.1413121 5.7979527 1.1895554 -6.4170685 0.63146627 5.8442235 2.6493692 -3.3984284 1.8397151 -1.9742801 4.710615 9.253282 4.9364424 2.8223271 -2.8412974 -5.199482 -1.311517 2.5143433 3.5156217 2.314332 0.58122486 -1.3210688 -6.0492334 3.7090306 6.5191336 0.91631633 0.42643183 1.8990288 1.5211637 2.533965 6.831824 -1.8965527 1.3794636 1.3216691 -1.8489591 4.4927034 0.61685944 -5.6094327 -4.8311014 2.8370495 0.18878919 3.7271326 -1.6636709 -7.6666536 -0.6647872 -7.5652843 -1.3569915 2.403936 -0.4122482 -2.5677147 1.2289644 -0.28691995 3.642159 -0.46876466 -4.2342124 0.5400479 5.16468 2.6653395 1.2438935 -0.96505904 -0.68850565 -0.62676775 -4.644985 -3.7413442 -0.49381575 -2.946412 -2.29311 5.5156026 1.140104 -4.3247423 1.7206208 4.921046 5.555421 2.72727 -1.7321053 -3.2869754 1.6223042 8.118254 -5.6609735 -1.1589416 -7.486426 -2.3374634 -2.1516504 -3.0681987 0.88906026 -3.8268404 -1.3507423 -1.5816958 -1.8708543 5.854009 1.8868289 -1.3468252 -0.64031935 4.5988865 8.0857525 7.094665 -3.6147692 -3.7150726 -0.71176034 -2.5543883 -3.3522217 -9.679006 -4.9698353 -4.70628 1.0693172 4.047961 -2.4868186 2.8812475 -3.5599635 5.0643225 -0.17156714 6.5616903 -0.11343353 6.389539 0.60462534 2.1966205 -8.066812 2.523231 -1.0980552 1.5029674 6.4198103	1-(2-{4-[(4-carboxybutanoyl)amino]phenyl}ethyl)-1-methylpiperidinium is a dicarboxylic acid monoamide of glutaric acid containing benzene and piperidinium moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. It is a dicarboxylic acid monoamide and a piperidinium ion. It derives from a glutaric acid.
139600859	4.317449 11.857591 6.5044417 -17.946203 5.552623 -19.575012 -8.066505 14.672737 -9.265862 9.903262 14.339984 -22.344736 -0.66895044 0.5626627 -0.5129023 -10.521167 1.0526185 8.644587 -33.12001 3.4106777 -19.220682 -15.944635 -3.0915856 -36.277782 -10.355139 17.578226 3.5522473 23.962788 -15.26765 -15.413154 4.0750265 -10.92446 1.0592297 19.006182 20.72034 16.137669 -10.531081 35.233936 -7.444695 16.74142 -11.248842 -19.10321 -0.50340986 -6.962344 -22.965826 -2.789428 -1.1008042 8.292342 -1.9550029 26.029692 20.745913 8.164932 18.727144 11.625123 16.32231 -12.924849 3.2276225 -1.1507555 -0.98746735 -7.7678304 -2.4911761 -28.490297 5.379865 31.488049 12.058954 0.3875292 0.28967535 -2.4198446 4.6841135 -5.1234384 -2.2835274 -0.46166268 -14.403231 18.148495 -5.3336186 -0.8722655 -10.475758 17.83927 4.354984 6.4609036 -18.809238 -7.607139 2.1495485 15.944673 7.193301 -4.1657825 14.293376 8.399013 33.760345 -14.477122 4.3630953 9.695654 12.19408 -0.8386748 4.164573 -2.0841122 6.9315033 2.738359 8.803942 18.417389 14.92333 11.251088 -15.231538 -2.8975055 -12.6651325 12.364668 1.7082008 5.989474 9.981689 24.393023 -16.239199 10.809914 -19.55724 -7.231818 10.940622 -8.23517 -3.757057 10.833525 17.570984 26.722078 27.96971 11.117957 -23.643639 -3.6598456 12.366154 -42.127483 23.147854 29.443375 -1.378126 18.57138 27.208387 -13.459683 -15.606734 16.230547 24.043863 -3.0563588 9.177215 5.001377 36.09324 3.27018 -22.426388 1.7524532 4.5693192 14.531463 38.501877 -40.533295 -15.292213 31.204517 -26.491112 6.164671 15.504556 -2.6786065 -22.064627 10.80392 -14.352483 11.537894 19.310759 27.658775 40.663036 -5.7837524 -26.858295 4.6358347 -18.703459 -19.264559 21.035427 4.150952 29.134584 24.46378 -14.104069 14.88298 13.646891 25.956003 1.5507189 -1.9711332 -5.628033 -4.72993 39.187157 18.691183 -34.103577 -31.85098 3.180347 2.402793 -16.465624 4.101817 18.663528 8.629346 -4.572281 -0.91531336 13.091735 20.034784 11.618098 27.79021 -7.0477486 -1.2105107 0.1038422 6.5630026 0.097322464 14.751603 13.052114 3.7906785 -14.765777 -6.3437076 10.642991 13.125967 4.874559 -17.24538 -1.9824562 0.15587316 2.3958032 4.7195473 -6.417086 -1.592052 8.431886 -19.554527 -1.6189125 5.83085 -19.454617 0.04925418 21.286367 -12.000056 -6.266855 6.8984766 -13.637423 11.711686 -44.551163 0.13843095 -12.3729 1.0745944 -11.978469 18.274244 -0.1247762 9.911533 -11.109857 -10.043456 0.43931815 0.16256486 28.190203 3.0866501 -13.81577 0.38818192 -1.4313202 -9.281642 9.0956955 -8.356367 13.662373 9.642913 7.857872 -10.25556 -11.95168 17.316628 14.043543 4.6958957 -0.1833024 8.466856 1.8893601 -4.3751345 13.685919 -25.27167 -17.714243 -8.924023 0.5084369 -13.763394 -3.6121514 -10.380436 10.982391 -3.8963435 4.3699465 -11.920403 22.129868 -6.631961 -9.677441 -9.815311 1.5290265 7.562996 14.80416 26.63194 -10.8500805 -9.443026 18.8425 -5.4619346 -14.435297 -8.2176075 -10.396376 -2.1367536 27.452606 4.231827 0.8695378 -2.8782609 22.95457 14.879954 21.851688 4.951963 26.669207 -4.5140624 9.909753 -25.814348 10.366252 0.5282897 13.183052 14.2566805	1-O-{4-O-[3-(4-tert-butylphenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-[3-(4-tert-butylphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
86289785	2.34681 4.0504427 1.546494 -5.344233 0.30517894 -8.6029 -2.4395866 3.5219836 -0.34333462 4.4605465 4.3564663 -5.8010864 -1.4248533 1.527506 1.0074693 -1.1451588 2.8015034 2.1096563 -14.861694 3.8180041 -5.1229067 -8.6188345 -2.97568 -11.460053 -6.012562 6.097527 1.3159666 11.022277 -3.669005 -5.19085 1.0053287 -3.2327726 0.29980078 6.814027 12.19071 4.98824 -4.1908407 12.895142 -2.446588 4.0268364 -5.3048267 -4.5640664 0.17771955 -0.73419076 -6.6016555 -0.11650752 -1.4907919 2.339789 -0.5621397 9.714684 6.755514 0.51172423 6.481687 2.4979742 6.788046 -4.0002303 -1.2637681 3.6275516 0.305755 -2.3928568 -0.097125344 -8.119483 0.09103497 11.657849 1.8929939 -0.7556128 0.7266208 1.4293014 3.2810678 -6.1824965 1.074942 0.7831539 -7.2606964 5.6355057 -1.0197521 -1.7850623 -7.3784895 8.998539 2.116623 3.4825025 -9.377338 -3.717725 0.07430077 6.3443136 3.2919064 -2.6774018 2.0618978 1.1564568 11.008722 -5.821983 1.0519139 3.9254937 5.232235 -0.22692949 -1.2619724 -2.4564917 2.3756282 -1.4563758 3.0215871 3.1665046 6.782404 1.77034 -7.0206146 -1.7315173 -1.4983171 6.329728 -0.82472706 -0.27649647 2.6799045 8.529086 -5.9145975 4.6434 -4.581435 -2.3394523 6.501658 -4.46524 -3.0542612 5.6389456 7.5516315 9.069548 10.735901 3.0014164 -6.3764234 -2.2044125 5.201527 -17.807037 10.1801605 9.464459 -5.7226524 6.6933894 6.7466874 -5.096501 -8.698536 7.773414 11.223094 -0.067551896 5.4969583 1.1586719 13.297411 5.4819736 -6.4277763 1.3161036 0.48018757 4.4234653 12.836032 -12.94959 -7.644105 13.644787 -9.7862015 1.2416799 4.0597124 1.246238 -6.8316936 2.4430218 -3.6576464 4.544818 9.134971 9.896992 15.775567 -3.3288367 -13.439025 2.227507 -5.6975946 -4.7388954 5.7518272 0.3390668 11.878072 11.112025 -6.8379397 4.121859 5.278528 10.010741 0.69036186 0.31449378 -2.7580657 -0.46890324 13.597074 6.882413 -9.177912 -7.9274974 -1.2794096 0.54406774 -8.000456 0.8139813 5.619545 2.3088238 -2.21607 -2.8146467 3.6306891 5.5471725 4.841784 10.989198 -0.19783512 0.08639948 0.82315457 4.6072574 2.842695 4.364266 5.398606 2.8502197 -4.3774643 0.32044914 4.7794013 6.6703258 2.9755197 -6.1881847 0.08836889 -1.4142926 -0.14671758 1.6718931 -1.8753444 -0.8799186 0.9590391 -8.845219 0.29345274 1.5932646 -3.7891777 -2.5774174 5.8100595 -4.385418 -2.621356 4.675947 -4.8857613 5.891334 -13.489557 -0.4268256 -7.624241 1.4465144 -2.0758116 5.8442607 1.1426905 2.318278 -2.2569456 -2.2014897 -1.5400249 -0.079549074 11.124127 -0.36138478 -8.1541815 -3.0919201 -2.6388278 -2.9703472 0.8724935 -1.2660632 4.5533433 3.428797 1.601997 -2.9120696 -3.5038881 3.6715825 6.3365464 0.5077822 -2.5724573 3.7442024 2.706653 -0.08410697 6.1194296 -10.114177 -6.4762583 -2.2428732 -2.5802398 -5.409112 -1.348788 -3.546422 3.3222606 -1.3456439 4.521904 -4.2053404 7.5435324 -2.7117558 -4.3644094 -2.3439164 1.634379 1.3379266 4.1368957 11.685853 -3.378601 -5.3516145 5.248613 -1.7986852 -4.732442 -1.0806124 -0.7569847 -1.6043794 6.291773 -0.85745656 -1.3868889 -2.5735016 8.2795 5.5407515 4.912364 -1.8665485 9.131103 -0.74468625 2.882168 -9.057045 3.5686772 -1.5615891 4.9533377 5.532545	Oscr#25 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-15-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-15-hydroxypentadec-2-enoic acid. It is a conjugate acid of an oscr#25(1-).
135956774	-0.48654494 9.665026 0.43294722 -0.3506488 2.9410198 -13.697228 -2.8105638 6.3634715 7.104886 3.1365814 4.1781054 -8.587152 -3.5245502 10.852665 3.4052227 -1.2864838 2.866971 -1.2091591 -17.722174 8.075984 -8.145654 -7.217228 -11.075821 -3.7465389 -6.852323 0.26823133 -1.805319 5.4399924 -0.30164167 -5.185718 1.8227746 1.145896 3.2877882 3.275806 10.624816 0.75355726 1.1280442 5.851929 1.7936723 -2.8732014 -5.42619 1.361507 -2.7500317 -2.0561152 -6.1591387 -0.20378512 2.680534 2.1035278 0.46508524 5.6799884 7.9878006 -2.422842 5.657116 4.4541855 7.2212334 -3.2014363 -1.3904294 -1.4552374 -5.852685 -4.4638243 0.17429914 -3.7255511 4.140759 4.4672985 -4.7130203 0.6357926 0.5662158 2.765498 0.94060934 0.058882453 -0.051520843 2.559431 -7.173816 1.5131106 -0.897554 0.24574496 -8.752019 6.765399 2.0662117 4.039986 -1.7128778 -4.316916 1.2969158 4.2768745 -0.9038527 0.201326 8.778843 2.3345685 5.8892417 -5.8586955 -2.299665 -1.998659 1.5175744 -0.8733739 -2.8992562 -1.0446084 4.795749 0.27917197 -0.70309633 -1.7011739 1.8386188 1.4980092 -9.220208 -0.5063646 5.545869 -2.0468693 3.5222538 0.27122998 1.7164153 7.283972 -5.3005223 -1.4592164 -0.6550532 -2.062811 9.147449 -4.234354 -0.051568955 1.017198 9.251903 6.193922 7.9982305 0.091476135 -14.611409 -0.5609622 6.4494295 -8.539131 13.662469 5.2040815 -2.0917525 7.4369097 3.7259285 2.3722498 -9.193981 9.394586 16.369661 2.8974814 6.3256626 -2.689762 11.187325 11.447533 -0.34076124 -1.8957956 3.651136 6.950407 13.772466 -5.6712446 -4.0000973 12.084631 -11.303584 1.502069 9.171404 1.6470792 -14.733154 -0.2490929 -2.026576 2.123811 12.505832 6.996794 9.992313 -5.6633506 -5.033794 0.693814 -12.116333 -2.7182984 3.3344371 -7.987279 18.14263 3.702594 -4.8916264 -2.2662601 2.7168658 1.8053634 8.637805 -5.632145 1.7460524 -1.9988999 6.1811867 2.1146903 3.2624524 2.830102 -1.961779 0.022084363 -2.0090916 -2.8370194 7.406394 -3.9408815 -0.045709044 -2.3997877 -0.38646758 -4.318773 10.036402 2.1023679 1.1971356 -0.8275449 -3.646094 4.0136914 -0.33968672 -3.614499 -2.5326989 -1.0629928 1.0786334 -5.438354 6.0105567 7.3627844 2.992948 3.5903885 1.2293255 -3.6466298 5.197674 7.718837 3.685688 3.0058804 -1.4978733 4.385115 0.43036368 6.2631073 0.61165136 4.4750834 2.0858474 -3.5053797 -2.5107286 -10.551286 -3.0775893 2.3681087 -4.9208283 -7.3908057 -2.6019735 -3.1103358 3.0709429 -3.6752028 -2.116398 4.380441 0.38583332 0.7966452 -2.2918696 -0.51969314 6.793418 -0.41544208 -2.3257453 -2.7879558 0.35977456 -5.060896 -4.719024 -1.2313707 5.8675504 -0.8194843 0.5650493 -3.197454 -1.264875 -2.4357102 5.338321 4.2462053 1.1187911 0.9194198 0.35975754 5.4448767 -0.6178027 -12.217131 -3.548844 -0.5617248 -4.5828137 -3.6067 -1.117544 2.5412679 -0.40704504 -2.8125038 3.2406626 1.3021524 1.3185569 -0.730434 1.5265613 3.7794685 3.1065478 -1.6249967 11.51227 3.6531506 2.3979032 -5.484084 -0.067781255 1.4432456 2.3075614 -5.1625338 -2.745052 0.5071704 4.7782526 -8.13029 -1.5871965 -4.434058 4.2269974 -2.65799 2.5132172 -2.469852 8.421699 -3.50991 1.2342272 -5.8793893 -2.5327787 0.69078237 1.9840363 3.0468318	Inosine 3'-monophosphate is an inosine phosphate having a monophosphate group located at the 3'-position. It is an inosine phosphate and a purine ribonucleoside 3'-monophosphate.
99719	-0.71212393 2.7660873 -1.0660229 -4.317375 -1.3751215 -6.092078 0.3296441 1.9114257 -2.081802 0.21260867 1.6637787 -4.932884 0.0016325116 -1.5266947 -1.2460907 -2.241155 -0.32179576 -1.3119819 -5.5634236 3.4316556 -4.015101 -4.211132 -1.1178368 -3.8223128 -2.055469 0.3209497 2.2417872 2.1715312 -2.1465077 -4.656666 -0.050723255 -2.0979433 0.43109912 4.5940905 2.172687 3.3914135 -1.0173317 3.0635443 0.45151713 5.902552 -2.3806126 1.4212385 -1.0584606 -0.57130396 -5.8741107 0.025678948 0.13575901 1.4918389 -1.6550424 3.74088 3.569951 2.1896029 -0.070847705 2.7246807 2.815396 0.3968503 2.2257864 1.0263656 0.08432668 -2.275053 0.23710787 -3.3638597 4.3147535 3.5862796 -4.9054246 2.9827635 3.860614 2.5725024 -0.04000698 0.8147043 1.4782555 3.8492956 -4.695062 -0.27911925 -2.557555 -1.0604613 -2.9913833 -0.23117995 0.50351214 4.3873544 -4.757168 -3.078984 -1.9492416 3.9875374 3.2913568 -3.6083438 -1.4504981 2.952554 3.0251706 0.44322103 -1.4867648 -0.18615967 -1.1393763 3.8421211 -0.60025364 1.8618287 0.729285 -0.9320216 -3.14489 0.4297257 1.8790737 0.13710847 -2.4161263 -3.0181332 -0.49748504 -2.3943515 -2.8387628 0.4657495 -1.4993454 2.3297846 -2.854524 -2.7293792 -3.7157829 0.68860173 0.30794474 -1.3497392 2.0101097 3.5937986 0.990783 3.364122 0.96344763 -0.51814795 -2.944641 -0.9409565 1.2220747 -2.8291345 5.908705 5.839503 -1.5119554 0.3523363 5.4585824 1.0587153 -3.9290614 3.5189438 3.6429331 -1.0808223 -1.9695917 -0.14544098 8.423159 -0.33320326 -0.92334586 -1.5584023 0.059309408 3.1421995 6.084083 -6.567615 -2.029891 3.0899432 -2.8175285 0.2367084 1.2493742 -1.3459598 -3.7388108 1.842543 0.16241342 0.67901933 4.7793145 2.685562 3.8732462 -1.7985966 -5.422242 0.2633399 -1.4583453 -3.4227753 0.17331311 -4.6987414 7.5561986 2.3897648 -2.6044726 -0.111810125 -1.3423337 3.1922247 2.4142318 1.4991999 -0.5772673 -1.4030701 7.527785 5.4503994 -5.2447343 -6.5090055 3.5115738 -2.421006 -3.9782462 1.9582239 3.6845117 2.3206248 -2.78529 0.7194968 2.7716296 3.3280842 5.6056 4.0916524 2.4748545 -3.0564463 -1.3175529 0.59721184 3.179651 1.8304772 1.3055092 -1.69947 -4.097215 -1.444848 1.135692 3.43781 -1.1148579 -1.1313637 3.5783377 1.5049348 3.5259652 2.7730613 1.6097503 0.25559816 0.07415745 -0.32244122 2.6912441 1.2650625 -4.5072985 -0.53186435 3.3316338 0.50503904 -0.5472502 2.5509527 -3.383802 2.9352264 -5.891046 0.7330827 -2.2964466 2.91892 -3.9690275 3.0050213 0.99812955 2.5070984 -4.767375 -1.8936098 1.5133778 1.4737724 2.8681865 -0.19849741 -1.5872276 -0.39660037 1.375258 1.2687832 -0.39895838 -0.019462556 1.5620798 -3.18466 -0.9311354 -0.63086134 -3.295444 -0.05373119 5.036143 2.0611238 -1.6810509 2.1572187 -2.0153322 0.47857487 4.395985 -1.7568444 1.630959 0.23021406 0.6013041 -3.9722898 -0.49285337 -0.22923839 0.63753164 0.9861218 2.982637 1.4199194 3.061256 -2.6752326 -1.3577981 0.38400877 2.276849 3.31266 3.9480636 -0.80899054 -1.0431247 -0.4237404 -2.1299095 -1.4105253 -3.889416 0.5239989 1.0558882 1.4718789 3.7486627 -0.8790675 0.736723 0.893434 1.9153081 -1.4678159 6.805321 -2.393422 3.384804 -3.3909395 -2.1030679 -4.984745 -0.18290192 -0.045730643 3.5723355 2.126718	Ala-Asp is a dipeptide formed from L-alanyl and L-aspartic acid residues. It has a role as a metabolite. It is a conjugate acid of an Ala-Asp(1-).
71296153	3.6331086 3.640739 -1.5064416 -1.780899 -4.120353 -2.9156709 -5.313064 -0.64959985 1.8750519 7.7878222 5.408999 -4.279476 -1.4596809 11.938737 3.0646107 0.8018439 11.884226 -3.0072405 -8.425234 4.888689 -4.846719 -9.202669 -6.622039 -0.78112227 -8.159824 2.1120005 -0.22342496 11.996638 -0.2693811 -4.753504 1.3298224 2.145695 -1.71856 5.1699114 10.024831 -0.65456015 -0.8727745 4.5296426 -5.5186014 -0.58180034 -5.1135917 2.2581475 10.525348 -1.8111697 -0.846645 -3.843346 1.7847714 -1.7890545 -1.0215746 4.968252 5.401091 -5.0764427 6.4319434 -0.73468375 2.779906 7.5178666 -0.89485717 6.9454155 -1.6023703 0.37636063 5.6545997 -5.052965 -3.4474113 10.966984 -2.7867396 -2.660932 2.1225767 3.9529767 3.2426255 -4.840948 -4.118151 2.6069047 -6.248767 -0.81160027 3.4894662 -4.6723604 -2.9848275 8.462565 4.0334067 4.5697145 -2.9951124 -1.0057095 0.4432672 6.5984397 2.6024792 -4.998762 3.1458952 -4.6370792 8.965735 -3.543916 1.4439484 -0.4333136 -1.6594036 2.1830592 -1.5255075 3.3006577 -0.08087406 2.3720639 -3.062914 -2.117982 2.6482954 -9.170972 -6.6007543 1.2945721 4.739085 5.168739 -5.0981627 -7.4814835 -3.1321232 5.8431573 -7.211572 2.8822868 2.7398767 -1.1502314 4.3866744 -6.0288095 -0.5899972 -1.6772835 5.362312 6.5167685 3.3115075 2.6855462 -2.1488345 -2.383235 6.9676595 -10.530654 7.3816066 0.90726525 -5.0260158 6.6826777 1.7796139 -0.67929375 -8.078071 1.6485766 8.471975 3.247982 4.222933 2.1460278 7.723274 6.898234 -5.5251045 0.5123432 0.7496912 3.6842308 1.7433507 -4.640049 -4.889259 5.032943 -6.840137 0.68189394 -3.6098855 -2.3216689 -6.742745 3.473156 4.6074495 -2.3516114 3.954889 4.8956213 6.9196577 -5.0051465 -4.819912 3.2527893 -3.8674078 -2.7906277 -8.683345 0.73509926 6.755197 2.3314576 -3.9123003 -2.995195 0.66918874 4.8845863 0.3204238 0.8389391 -2.2311847 -3.1311839 -1.0531285 5.0687456 -0.31138122 3.4823294 -2.7531796 4.640256 -5.227369 -1.4862976 5.509083 -2.555308 -5.3160863 -0.31562728 2.9400437 1.6431122 7.47936 4.82378 3.1114862 -4.281735 3.675487 1.2153574 5.5681195 -1.3333477 2.2746801 3.602587 3.3424323 0.2743262 5.585494 6.9345946 1.6256597 3.0810256 2.6092691 -1.1359239 2.346031 4.550555 0.37904462 1.0789177 -4.459679 -6.314134 1.8984842 2.0156732 1.4970796 -2.609158 -0.20742491 0.138619 4.3550806 -4.1478333 -3.2557607 0.7320009 0.31367427 -6.1260595 -3.3144097 0.9710909 0.88224494 4.406772 -1.4872341 -0.24645153 5.605287 -3.5288868 1.4788406 1.7838984 4.1151514 -0.30087408 -1.256864 -7.6220813 -4.649715 -0.4109747 -2.5486078 0.9239817 -4.273442 -0.392511 -0.56637514 4.1137333 -1.7867076 -4.684327 1.7453781 2.001907 -2.6200757 2.8181427 1.5318501 7.019039 6.361346 -4.529908 0.5825603 0.6074928 -6.9595737 2.3414774 -6.2883186 -2.227062 -5.9061675 -2.9463212 3.101363 -1.2732689 4.290579 -0.76779306 -1.6968368 -1.9931048 -2.7350986 5.977379 4.4755507 -2.0752754 -0.87260556 2.0676715 -0.47496173 -5.8407636 -10.001666 -3.084621 -0.28672388 1.7111597 -1.1721729 -5.903652 -10.285482 -1.8327672 8.203816 3.8997138 1.8362758 -1.9090651 11.430531 2.6874444 -3.2327375 -8.635096 1.8383098 -2.491714 0.6686543 5.2510123	Ent-cassa-12,15-dien-3beta-ol is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogen at position 3beta has been replaced by a hydroxy group. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.
67261902	-1.7526367 1.8830254 -5.011979 -4.6128745 -3.989406 -5.6435075 -5.1884317 4.3419614 1.1065128 3.5231006 9.060578 -9.4939785 2.4633667 14.984085 8.550941 -3.3629882 9.782603 -2.2549534 -17.340666 -0.68374616 -1.8132133 -9.007891 -1.1511452 -8.463361 1.1690562 -4.2884703 2.1346266 15.382577 -4.3355317 -3.0159602 -1.3561991 -1.035135 5.7273593 2.1673489 5.094944 6.4559574 1.0642571 2.7415369 2.4868433 -2.8778687 4.2675424 -0.8847351 -1.7917428 -12.550017 -0.055370674 -0.48573533 7.97431 -3.7193093 3.4504333 9.672747 7.4396005 -2.5144563 6.2818747 10.206009 1.3015624 1.794863 -7.697325 -7.4508862 -4.574132 -5.1367426 0.6885886 -4.3232703 -0.7354375 5.272735 -4.610413 1.6633928 3.0133448 3.0804446 1.7271893 5.472973 5.4688444 -2.533899 -6.0681915 0.13759117 -3.0059025 -3.864267 -8.657034 10.52604 10.996859 4.3366117 -2.7074087 -4.9069448 -1.720842 1.8922969 1.5715828 -0.63327396 -0.81885767 -4.5858054 8.9695835 -3.3448033 -2.4738317 -4.191642 3.691822 -0.52906543 1.5563524 2.3665583 4.481802 1.1864082 -3.2821443 -1.462251 1.0334141 -9.7885895 -11.413724 -3.4834833 4.0999403 3.2839658 0.6547717 -2.625976 4.625324 -3.7687788 -5.2695866 0.801278 -6.6312823 -2.175977 4.4965167 -7.0236845 -0.37293732 -0.28321543 5.279014 13.046541 6.3018446 2.0850978 0.5712807 -1.9263091 6.660545 -10.363519 8.00354 5.6211524 -6.022736 6.079757 5.540241 2.103125 -12.648758 5.1426573 13.765535 3.9735758 -3.0744534 -1.3012536 11.953393 14.133358 -6.7556977 -4.9876037 -4.866084 10.093231 10.22086 -13.986828 -1.3570569 0.8042408 -11.855646 -0.049609855 3.8861008 -2.6218615 -21.332495 5.8938 -1.4289842 0.44302997 7.8462725 7.004353 5.177593 -9.95931 -8.821232 3.3205032 -1.3034179 -9.082583 8.968731 -3.9335327 9.373081 9.470965 -4.8563185 -3.816096 0.95017326 8.47607 5.877687 -0.2936977 -3.0449486 -1.0971718 8.506078 5.640773 -4.901282 0.8521643 4.6067433 -2.86332 -11.277505 -4.5057416 6.173621 -2.7028832 -8.147085 3.9930367 1.1744232 1.6903013 5.2854185 4.721301 2.1456869 0.076845214 -4.4764853 -0.036154687 4.821897 -3.4850578 -0.97664136 0.41550586 1.7707727 -7.977166 3.281171 5.30798 -2.407845 -1.032087 1.5603309 -5.6853266 5.971782 0.99372286 -6.2131224 7.350544 0.31719193 -3.7343574 4.5195484 1.0676526 2.4584692 4.293149 0.5621066 -3.9277873 0.29173833 -2.8174396 -7.255617 1.6369742 -8.570735 0.9121166 6.711098 -2.6045604 3.3082416 -4.6561007 5.444919 7.960472 0.24976906 -3.349925 -1.9238404 -0.20835 -1.8674995 -2.520175 -2.2526717 -5.9338713 1.1246762 -4.0685806 -4.4487715 -2.4336176 1.3552165 1.2594088 4.2595353 1.0077806 -3.3996744 4.452053 0.9138664 4.58146 3.6701503 0.08243753 -3.475216 -4.397 4.606258 -8.376694 1.8325455 -7.0825596 -0.80193704 -10.123955 -6.3470545 4.8855276 -8.187503 5.4863615 1.5785866 3.9846456 2.5677786 4.884238 4.177097 -3.9362273 1.5907322 13.561156 7.708518 -0.9206999 4.6012406 7.5764346 3.8222852 -1.9474086 -15.295719 -0.58039397 -9.756475 4.9398513 6.7832975 -7.5238857 2.2656312 1.1544712 11.755031 4.2771196 4.7558527 2.5405061 9.935797 -0.9440218 0.2033421 -7.310248 2.8727286 0.9951236 3.0600886 2.8857713	1,3,8-trihydroxy-4-methyl-2,7-diprenylxanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1,3 and 8, prenyl groups at positions 2 and 7, and a methyl group at position 4. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
90532	0.7069779 4.975901 -0.8915746 -3.8528223 0.3562894 -4.804218 -4.3368473 4.0199423 -2.1661007 1.7248108 3.1388319 -4.44843 0.56156045 0.7714117 0.82491636 -2.2114391 1.5446131 2.0556164 -6.801447 2.0200648 -3.170912 -2.47743 0.82177144 -7.5558033 -0.23668297 -0.5081852 -0.30385262 4.7834373 -3.1358633 -4.9755573 -0.37084037 -2.9403002 0.7178157 3.737016 2.1365604 4.5147734 0.7185822 5.8639474 -0.43989387 3.5989842 -3.2109542 0.64513046 1.2322714 -3.5605392 -4.4483175 -1.0140148 1.6862738 0.5527682 -1.4151549 3.6934469 6.3982997 0.84076643 1.9420663 3.7453458 0.56638354 -3.313132 -0.6975102 -3.6225214 -1.4897556 -0.50328505 -0.7124414 -3.5013957 -0.060898796 5.0566254 0.17897634 2.9524724 0.08242447 -0.2368769 0.94695103 2.035555 0.17324632 1.1999642 -3.580285 1.7407565 -1.9509215 -0.24210289 -4.1307774 4.3137016 3.2765353 4.3616877 -1.5993342 -2.967246 0.99843276 2.859232 -0.3828749 -1.755864 -0.28073806 0.8233136 7.049073 -2.1925545 0.29622826 -0.5262779 1.1848983 1.9742391 0.36298847 -0.26531544 2.081273 -1.8510497 -1.6478641 1.3049512 -0.12088677 -0.05323252 -3.6390781 -1.8211341 -0.8782861 1.3579706 0.30587333 -3.1097443 0.80709183 3.6121988 -1.3700545 -0.8352401 -4.8520617 -0.9990649 3.0855453 -0.9337674 1.7801279 3.1452196 2.2497408 5.0235586 3.500401 -0.3028123 -4.4509 -1.8786051 3.9133682 -6.518709 5.389479 5.121566 1.2595044 2.125748 6.377124 -1.1651707 -5.8472176 4.2426505 4.7133164 2.2919216 -0.41585648 -1.5888226 5.4548063 3.9329126 -2.4127223 -0.056479275 -2.331148 2.0549946 8.0344925 -8.493818 -2.5745618 4.3772297 -4.4312716 2.2411206 4.5458245 -2.0178459 -6.498562 1.8757665 -1.4915335 1.2937268 4.6390142 2.4972243 5.3805566 -4.0604343 -4.944629 -0.77306354 -3.6920114 -2.3645232 4.4723616 -2.4746773 7.88146 4.7758546 -5.5524025 0.8023182 2.5481584 2.8702173 3.3473067 0.41835815 1.0045327 -1.2144563 7.171104 3.48037 -5.9140987 -4.5154743 4.332783 -0.75147855 -5.13291 0.15090208 3.5373132 1.6214982 -4.476619 1.6873902 0.16815875 2.4674115 3.5531116 2.9779305 -0.25669807 -0.85582626 -3.1948233 -1.730159 2.7284157 2.503477 0.75347364 0.1689362 -4.215062 -4.093939 0.42526466 4.346879 -0.23248197 -1.3102005 2.2934542 -0.75566816 3.2442927 3.5548034 -2.6734352 2.0308862 2.5289526 -2.5025272 3.8916378 0.7550302 -4.584241 -0.80770385 3.8125603 -2.1746218 -0.25952527 0.27910388 -6.2160854 1.2007347 -9.50424 0.9415119 0.36585754 0.54733336 -1.1153295 -0.13956633 1.7162379 5.7669716 -1.9928445 -2.5573745 -0.79978746 1.3613327 2.8126645 -0.11871272 -1.7350252 0.11740473 0.06970775 -1.8877614 -0.2224308 0.75987804 0.1066187 -2.650364 3.301221 0.32377654 -3.744735 2.8783271 4.1168284 2.1286972 1.2533327 -1.2593799 -1.9526775 -0.8009591 3.501054 -4.4969444 -2.464652e-05 -4.4075418 -0.023629203 -2.8318872 -3.4927328 -1.730661 -0.69938195 -1.4224427 -0.54369897 -1.1733905 2.356184 0.37536758 0.6355739 -1.8849902 2.8486056 5.8487606 4.787393 0.37955445 -0.5886295 -0.095443174 0.9131356 -1.0692346 -4.5790834 -3.3752725 -2.3184164 1.9012182 3.834811 -0.2671355 3.6341138 -2.0651484 3.0256338 0.8205708 4.6763535 1.0136253 5.055932 -1.9017553 2.4852722 -4.881759 2.4651904 -0.48421085 1.8088505 5.2511425	Monohexyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of hexanol. It derives from a hexan-1-ol.
16255	1.2639489 2.4796162 0.1814439 -4.0847783 -0.3368081 -2.5117376 -1.7750342 2.480872 -2.636691 1.7665068 2.6345403 -5.556495 0.46130407 -0.77070534 -1.5118247 -2.5342927 -0.09270651 1.0072286 -4.9306726 -0.11739882 -3.565293 -1.9401529 -0.13976964 -5.8602242 -1.8525488 1.603577 0.37051746 5.6363244 -3.4964333 -3.6101205 0.8313954 -3.1048899 -1.8968588 3.7466414 4.5244083 2.6950488 -2.2490609 6.0474606 -1.8763186 3.6982384 -0.9574862 -2.9985304 -0.3953409 -2.6277397 -6.0663342 -0.97885114 -0.46136868 1.9178581 0.54470235 4.3703456 4.0138407 1.0646815 2.506997 2.9091377 1.789755 -2.82464 1.8394856 -1.6747142 -0.6045801 -2.0807033 -1.775286 -6.134857 1.7528628 7.193118 1.7102349 1.2648952 1.2747395 -0.4613638 2.0373776 -0.29184043 -0.40665692 1.0173206 -4.6545067 1.943357 -1.8623835 -0.34012163 -2.4167233 3.9459207 1.0271969 2.0110755 -3.4040458 0.035272866 -0.8219195 3.7502036 1.5226309 -1.0824583 1.5827963 1.8432058 7.83372 -3.3442645 0.2650115 2.7655873 1.8613623 -0.05171114 -0.03273259 0.80252635 1.1708858 0.27231002 2.4394143 3.0765789 2.2576678 1.3766764 -2.1862803 -0.485628 -4.527439 2.1976244 -0.051306516 -0.4172262 0.15960869 5.397748 -2.8137333 0.53507113 -5.360303 -0.5944485 -0.13738994 0.09222391 0.08002294 2.7404218 2.3248632 4.883493 4.989952 2.0001683 -2.592602 0.11431776 0.8159429 -7.8826547 5.1626573 5.8548512 0.94836354 3.2755172 7.603007 -3.616341 -3.5845382 3.2959778 3.3125505 -0.33177835 1.1597341 2.7767503 8.11593 1.0294523 -4.2422423 0.42642805 -1.7813528 2.6052709 5.2761207 -8.9452915 -2.486763 4.668561 -4.266317 1.1345803 0.5354093 -0.3287142 -4.7978096 2.3280227 -1.9127897 0.37978762 2.8632672 5.366685 7.5592494 -1.4382837 -6.02706 0.9648358 -3.134806 -4.656665 3.002079 -0.4203556 4.1134257 4.8430767 -3.7433414 3.0686371 2.4006753 6.157082 -0.95993465 1.6705348 -1.8850629 -1.8403513 6.68508 4.602212 -7.129302 -7.9805346 1.6340501 0.65215695 -2.5907035 1.3003757 3.9189143 2.373711 -1.6786901 2.195158 1.6916637 5.3389 1.5228283 7.1708827 -0.79693615 -0.80810773 0.24612 -1.1729027 1.6599958 4.1898394 2.2924128 1.4650502 -3.3842692 -0.32152754 1.5379053 3.7152567 -0.06582852 -2.8165762 1.0126653 0.6627834 0.32066482 1.8310382 -2.21706 -1.8797967 1.3242005 -4.654354 -0.020436645 0.62002504 -3.211013 -1.0179925 3.9813664 -0.49281794 -1.8162137 2.6115947 -3.6856382 2.5020788 -9.6164055 1.2795602 -2.126674 1.3449986 -3.9215245 3.004361 1.4394164 1.7347988 -3.3187726 -3.8820367 1.8696998 0.96811575 5.942434 -0.3265412 -2.3554218 -0.26059738 -1.0149121 0.7335733 2.594137 -1.0438964 1.927916 0.7802525 1.280107 -0.56138015 -2.4806118 2.22754 3.3126247 -0.22301017 -0.60709393 0.47570628 0.47033077 -1.7189652 3.0171967 -2.5562847 -2.5405786 -1.2651821 1.7194474 -2.6328108 -1.3770947 -2.0551248 3.9082844 1.2873131 -0.12290223 -2.2892864 2.9774373 -1.6150501 -1.7043971 -3.3470092 1.4026752 1.7063936 2.2447164 4.2729564 -0.9958631 -1.3624245 2.9751358 -1.8280169 -4.0110445 0.24700418 -1.882548 -0.20857957 5.019865 1.9995315 0.6632036 -1.611623 3.55512 2.5940585 5.2721424 2.3327255 4.4110494 -2.1128118 1.2826478 -5.5263934 1.2949908 -0.18331186 1.2506127 3.1026957	3-methylbutyl octanoate is a fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid. It has a role as a metabolite. It derives from an isoamylol and an octanoic acid.
6398634	-0.49657786 0.97416735 0.6783007 -1.4457134 -0.81455684 -3.3460145 -0.14534485 0.89013714 -1.3645929 1.0789615 2.6907494 -3.3965628 0.21359065 -1.148919 -0.80856067 -0.6485559 -1.7260184 0.43380108 -2.3374398 1.2204659 -3.2405493 -1.9112512 -2.0726516 -2.6892877 -0.48663336 1.7860712 0.3375005 0.37672567 -0.6336466 -1.6123835 -0.2186231 -2.017975 0.5567656 1.9852945 1.3765655 1.1674049 -0.46043897 1.2534709 1.2542114 2.9242973 -1.6599616 -2.358469 -1.1187258 0.21853542 -2.007144 1.5049884 0.63498086 0.47206402 -2.0928223 1.5051267 2.6226535 0.41090256 0.4241078 1.1762727 1.3239706 0.12973285 0.75232005 0.27068672 -0.7963764 -0.36488748 -0.07819896 -1.7956396 1.5229408 2.0258536 -2.0837631 1.3372413 0.8460649 0.37787157 0.21210061 0.5409522 0.5880468 1.9515709 -1.6521567 -0.81836635 -1.5023605 -0.23256928 -1.2745211 -0.391791 -0.15835051 2.6756618 -1.5179471 -1.340124 -0.27838337 1.9433069 0.8809618 -2.3544798 0.6289971 2.3026562 0.2866462 1.9100393 -0.15435359 0.11246726 -0.41641068 0.9396857 -1.7302576 1.2863675 -0.031411856 -0.5438373 -1.701207 -0.32594472 1.36296 0.6026113 -1.6859931 -1.2829957 -0.15303606 -1.4895371 -0.36838508 0.56572455 -0.6551905 0.94883835 -0.23429072 -1.6739676 -1.221615 0.45192033 0.9373236 -0.5020829 0.8059943 0.48405507 1.7465372 1.1414883 1.1215005 -0.024888702 -2.4929397 -0.9683592 -0.12413465 -1.0184926 2.6837344 2.8315449 -0.23770186 -0.8237219 2.1826603 0.5941324 -1.7711766 0.6564033 1.3242583 -0.16056904 0.167468 -0.47713977 4.1550775 -1.0313312 -0.8568021 -0.1575979 1.9878476 2.7950242 3.1761024 -2.5627632 -0.1302478 1.9532857 -0.9459953 0.9850317 -0.075824045 0.6764879 -2.9120219 -0.34204382 1.0082147 0.81721693 2.888106 1.4870284 1.0456476 0.3344256 -1.6146373 0.7662316 -0.2741133 -1.6539445 0.2630257 -2.9529176 3.2170827 0.7552654 -1.4520025 1.0424443 -0.8240675 1.1357809 0.84909266 -1.2549934 0.41182145 -0.6572505 4.2784367 1.3117496 -1.8541787 -3.6572986 2.2215135 -0.54623926 -1.9728601 -0.09961216 2.0494323 0.2433566 -1.8787667 -0.24603958 1.9004833 1.3669862 3.119594 3.6340735 0.33447507 -1.7600205 -2.2940402 1.2031819 0.38279635 0.482568 1.2628843 -0.3753422 -2.3728707 0.33392316 0.7453782 0.97513676 -0.38951612 -0.5428884 1.4248141 0.08327871 1.2313567 1.6137216 0.42916793 0.47930697 -0.08667353 0.22523153 1.6469284 0.481822 -2.2801304 -0.0704672 2.3622098 -0.1260207 0.23134142 1.5642622 -0.851107 0.8921922 -3.5650346 -0.25124934 -1.9284995 0.11555068 -2.1578674 2.4588137 -0.7125679 2.2557478 -2.0352724 -0.7015807 1.9697237 -0.3389455 1.0633714 0.16525716 -0.19631386 0.5225867 1.0821984 0.21283127 -0.5307635 -0.28130296 0.34033722 -2.1350486 -1.4655488 0.39742932 -2.8033683 1.4478056 2.3915017 1.3785138 0.0154981315 2.3008075 -0.65227413 0.17422739 1.4714826 -3.4902887 1.6308829 0.3857073 0.19024275 -1.5283018 0.5650413 -0.86762995 0.8125246 0.39037228 2.8737113 0.24800593 3.2536385 -0.8126448 -0.9936441 0.9413825 0.72436416 1.5506938 2.8778963 -0.33235392 0.04823194 0.028879061 -1.8556159 -1.4888115 -0.9616288 -0.54059106 -1.5437976 -0.31922317 2.8047078 -0.5163479 -0.6528071 0.9328484 1.5302641 -0.03226134 4.076501 -0.60906816 0.91554487 -2.2930899 -0.7886957 -1.7179395 -0.82663685 0.0896038 3.1376314 0.7493679	L-selenocysteinium is a selenocysteinium that has L configuration. It is a conjugate acid of a L-selenocysteine. It is an enantiomer of a D-selenocysteinium.
122391293	5.914203 7.3699656 1.947129 -6.976444 -2.0895352 -10.713537 -4.0438247 3.562561 -7.185133 6.1515756 10.311839 -8.303732 3.7956808 4.3515606 1.8408492 -5.8510137 3.0905585 3.850337 -12.519086 5.359287 -6.4527016 -5.533303 -3.4422112 -10.429739 -5.7471714 6.6791296 6.024577 14.093696 -6.433968 -6.2874813 -3.3267815 -5.4518905 -3.3965027 6.2754745 11.5883875 6.806995 -1.4208987 7.2493196 -0.19008946 6.095964 -0.4977693 -6.452406 0.45420447 -0.1937644 -7.8593884 1.9193156 -1.8827465 0.5768836 -2.767645 1.8230791 6.8432097 4.3554296 3.9796758 5.29387 2.0860558 -3.3285227 -1.3294895 0.79936135 1.5301912 -4.4804673 0.48115844 -7.827966 -1.5922617 8.6227255 2.8857274 -1.5959334 2.3929448 1.157826 5.5220237 -8.45643 5.9319334 0.775015 -7.3070297 2.3547049 -2.5579355 0.6578634 -7.7683635 6.8491364 0.6900064 5.240271 -4.9172583 -2.1901882 -0.118999824 8.77071 2.263884 -2.3329194 -2.944024 1.0881088 8.211226 -3.1083958 3.331336 3.672959 5.344264 -1.1904708 -1.8537741 1.7339164 -0.42800227 -0.19164076 -0.15598369 2.392955 4.6069202 0.86374104 -5.9272842 -3.2998807 -5.5817547 5.7191916 -2.9517891 0.32488644 4.017091 8.047885 -7.179896 -0.5685206 -10.584505 -3.4707732 0.050969016 1.1905029 -4.840303 4.117095 5.1704636 9.377562 13.219746 0.08342218 -0.37809926 1.3612447 6.551352 -16.668036 8.603886 10.043966 -3.4461143 5.697525 8.977025 -5.226736 -3.8888276 2.7160401 6.6404834 -5.92742 1.701727 1.866469 12.395606 1.853674 -4.4650464 1.0335114 4.333276 6.3274345 9.5336895 -12.732805 -4.1517777 6.8229423 -4.2782044 -0.88820326 -0.5451052 -0.81813216 -8.059505 1.9953426 -0.2778287 0.6744892 0.43911508 9.464541 12.839715 -0.42089963 -10.395541 6.8041215 -0.56927407 -6.4226246 6.4905534 -0.62711895 5.0432158 9.470703 -4.013052 4.7033715 -0.24724051 10.603185 -3.037107 3.0009828 -3.7864993 2.170515 14.241848 5.2005076 -6.5509396 -8.026636 4.437406 1.7137287 -9.199396 -1.1815104 5.319621 4.0753956 -6.8628807 -0.99136865 4.3822856 7.3396873 5.6475325 12.248976 1.713241 -4.0116434 1.4304726 6.3421426 7.35017 3.4441416 6.397731 0.27465457 -1.1603673 1.370258 3.143628 1.4827197 4.586769 -4.5826435 1.3771334 -4.512815 4.207691 -1.8569741 -1.7586046 1.3276925 4.2003684 -8.061391 3.0858552 -2.9278662 -1.999034 -5.7050867 5.81189 -2.5043163 -1.5291833 6.3374553 -3.524862 4.540456 -13.769814 1.8093661 -6.641408 2.168463 -4.260874 6.633066 4.053019 2.9240289 -0.600174 -4.7338095 4.251569 -2.8078527 7.6482496 -4.7989807 -6.731742 -7.5641418 -2.1759458 -1.6435351 1.0662072 -5.412035 1.3211244 5.4142056 -2.3275537 -1.8148519 -4.0583363 5.7228284 7.392609 2.9211876 -1.038549 1.8638679 2.06268 -3.8979454 8.019889 -0.88817334 -7.578181 -3.3754566 4.7370286 -6.9616184 -0.81017077 -2.8376155 4.066684 3.462832 8.25616 -2.0909486 7.8268576 -3.285323 -5.2396045 -1.933057 2.6269724 2.9681878 1.4161149 9.921961 0.5911737 1.7765905 4.349847 -4.916737 -7.2476745 4.5552497 -4.9576344 0.82588995 8.570018 4.5794005 0.42682183 -1.0737987 8.024209 4.087096 7.651475 3.488014 4.4606647 -1.702214 0.1126707 -2.87234 0.3997405 2.3246062 6.0196443 3.1832075	(9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoate is an octadecanoid anion that is the conjugate base of (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, an octadecanoid anion, a polyunsaturated fatty acid anion and a lipid hydroperoxide. It is a conjugate base of a (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid.
22262443	1.8842884 3.9791684 0.36127755 -5.410251 1.2682272 -4.090944 -2.5477984 5.00576 -6.091857 3.2604427 5.2209764 -8.387377 0.9037915 -1.2756834 -1.6185614 -3.4307156 -1.1758444 4.3191752 -8.453618 -0.40605646 -5.311519 -3.2731283 0.08222069 -10.644308 -2.9027057 6.5421805 1.0708984 7.360868 -5.242255 -4.067101 0.84967184 -4.038731 -1.1501212 5.0113645 6.6308436 6.1301646 -4.067442 10.811906 -2.7935057 6.2403564 -1.4910088 -8.409701 -0.61517906 -0.9845779 -8.435648 0.27007198 -1.6813298 2.2166097 -0.8210664 5.700036 6.0680394 3.459711 4.914156 4.3203087 3.4920466 -5.5134926 0.95024484 -1.0622176 0.5389534 -2.4159791 -1.5018421 -9.487346 1.5488477 10.631575 4.9004226 1.041837 -0.43772978 -0.8013935 2.258806 -2.800758 0.26625723 -1.7712281 -3.4957454 5.0861096 -1.7026569 0.99039394 -0.61424065 5.1258516 1.2556738 1.7718147 -6.624189 -1.6905944 1.2476653 6.0382524 1.5631863 -1.6699241 2.9550304 1.6709592 10.201366 -4.6202435 2.325366 5.1639967 4.5926247 -1.4847546 0.8025352 -0.04255429 0.4059376 -0.45799926 3.7161899 6.420212 4.6213627 4.015167 -4.6528873 -1.2826881 -6.669968 4.7006555 0.45351884 2.9514782 3.2484772 6.8390765 -5.14092 4.201029 -6.7545624 -1.4402752 1.046029 -1.258092 -1.6397873 3.9706213 5.440613 8.327929 9.435502 4.1234283 -6.164281 -0.56636685 2.78009 -11.701216 5.826442 9.010433 0.008470811 3.8690667 10.094209 -5.4554954 -3.084948 2.7879558 5.240279 -3.4455507 4.0756226 2.019693 10.677029 -1.2241246 -5.32057 1.1768689 0.5705268 5.0363336 8.905344 -11.790278 -4.163289 8.475178 -6.0358233 0.6921053 2.536403 -0.6511476 -6.066618 2.7638943 -3.8804877 2.7444537 4.457612 8.119096 11.211546 -0.04879433 -7.4451675 3.0517828 -3.9360483 -6.177838 6.810202 1.5664728 4.463772 7.2845087 -2.910888 5.2902794 2.2548084 8.416236 -1.6157521 0.08718689 -2.5605996 -0.29543242 11.057247 4.057579 -10.45415 -11.929501 0.9424716 1.2408657 -4.6707134 0.9843587 6.2655997 3.8864284 -1.7583483 -0.41628212 5.722129 7.6586905 1.9349664 10.588981 -2.4144 -0.8510307 -0.30231696 2.088066 0.6284943 5.4366226 4.6067896 1.3595837 -5.0923204 -0.8088498 2.717133 2.3852763 2.3879173 -5.9628935 0.47231582 -0.0006611794 1.3114126 0.37178376 -2.9324298 -0.44851196 4.92807 -7.7677035 -0.20698884 -1.6718354 -4.89845 -1.7162924 6.3235087 -4.0901833 -3.4758904 4.5613117 -3.7528903 3.819861 -14.363138 2.1138859 -4.9173336 -0.1858538 -6.034733 7.301966 -0.7100806 1.2908667 -3.9613051 -3.08359 1.5815281 -0.6468437 8.308306 -0.14119966 -3.6434705 0.18392354 -1.9453852 -3.2761583 3.5231497 -2.5870192 3.5040944 3.8451433 1.0854219 -2.3074844 -3.9198081 6.697219 4.8647723 -0.8736041 -0.4297439 3.1970773 0.9905891 -3.4197419 5.0880704 -5.8774652 -5.7601686 -2.577189 1.5443122 -4.4490504 -1.0882053 -4.146367 4.2486053 0.6576315 1.974278 -5.646588 6.99532 -1.9032462 -3.901092 -4.05492 -0.47465202 1.2049637 0.6878426 9.009718 -2.8093 -2.6919837 6.988795 -3.7768254 -5.579432 -0.9637148 -3.0431108 -0.83387166 7.7551327 3.2041972 0.7550826 -0.15961084 5.630478 5.4421663 6.2124767 1.9930732 5.255666 -0.7011124 1.9632918 -5.584906 4.0192595 -0.5123051 3.5918424 3.697115	2-hydroxyoctadecanal is a long-chain aldehyde that is octadecanal in which one of the hydrogens at position 2 is replaced by a hydroxy group. It is a long-chain fatty aldehyde and a secondary alcohol.
44237117	0.873821 1.9088501 1.751911 -3.2679355 3.241798 -3.1870496 -0.89021635 2.905097 -4.1077423 3.537034 4.1162357 -4.9427977 1.8880352 -1.72566 0.83052325 -2.3167427 -0.11488485 0.50990605 -5.1837068 2.4446354 -4.099476 -1.9924952 -2.54968 -8.133454 -1.2087739 5.7374544 1.9289554 4.857993 -3.5835567 -4.522802 -0.804816 -2.1008182 -0.9249111 5.445084 3.7822363 2.5520527 -3.8535142 7.8329954 0.33754075 4.598032 -1.0096269 -4.3631725 -0.41071197 1.7913109 -5.492814 -0.3060882 -0.057131797 0.97131985 -1.7117327 3.5415914 4.134159 0.60050136 3.0236409 3.4397717 3.6219015 -3.8125691 1.3968942 0.53450054 -0.3546824 -1.5354185 -1.2928944 -5.379629 2.3467228 7.0705237 0.9939809 0.194949 -1.8218861 0.25714445 -0.76027817 -1.0064037 -0.27349696 -0.073311284 -4.389731 2.7852705 -1.8282776 -0.33953005 -2.2265244 -0.2735116 0.5112426 0.66072273 -3.7706819 -0.25982416 -1.2218188 4.9709835 1.056257 -1.3288057 0.38297242 1.5975744 4.034691 -1.5395663 0.5360317 4.8825116 1.9969227 1.7680235 0.15763992 -1.8622462 0.24625638 -1.5035213 2.507793 3.8493474 1.7935034 3.9714525 -1.1842535 0.9404574 -3.4740307 1.6778381 1.4771388 0.7973992 1.2688248 6.6935673 -3.66478 1.9144335 -5.2014604 -0.57384527 -1.4320706 -1.9922937 0.3415471 2.3870032 2.1005447 5.461942 5.0257854 2.1810021 -2.6897495 -0.9242097 2.9092355 -6.451785 5.8616705 3.6863074 0.16989711 3.8972034 6.263045 -3.2024205 -2.375587 4.7428637 1.643527 -2.3893483 0.91218024 0.20442364 6.958882 1.0920686 -3.054051 0.5036821 1.9478524 3.8802254 6.5939584 -5.5058646 -2.4427133 5.991764 -5.002785 1.41718 1.0577418 0.49468392 -3.0433798 1.5041447 -2.9606557 -0.20772773 1.4264374 4.499201 7.6312904 -2.0113528 -6.80007 0.5577514 -3.8372626 -3.1954374 4.790912 0.007095974 3.739309 6.441171 -3.203006 2.7331035 0.5560752 3.1036806 -0.47806495 0.8756368 -0.11937215 -1.0217472 8.26216 3.2864616 -7.041628 -6.741732 2.4465125 -0.3209519 -1.1218522 1.2833794 4.428333 2.4023273 -2.7350123 -1.3922539 2.1923082 4.2547417 3.7974594 5.1555696 -2.004567 -1.5733938 -1.9084848 1.28211 -0.24108115 2.3989704 3.8486938 -0.23027301 -3.062989 -2.513218 2.4951286 2.5697296 -0.8591703 -4.4147034 0.82175064 0.91500676 1.3554535 0.5875474 -3.304172 1.374824 3.6120763 -2.800847 2.3830593 0.9266796 -5.3731003 0.6569433 3.3176932 -2.0199265 -1.2734412 2.7781246 -2.7056499 2.1357415 -9.818456 1.769424 -0.81566894 0.121372454 -2.5174234 3.3461442 0.3111307 1.8633413 -4.7744584 -2.491966 -0.20080274 1.198095 3.9970183 0.014490243 -1.031213 1.2042398 2.0719562 -0.86502385 2.9505386 -2.5589979 0.7341957 0.8291753 3.000682 -2.9745562 -2.6235714 4.521618 3.1652627 0.24721406 0.87872595 1.5343539 -0.37527403 -1.168969 4.1165795 -5.878594 -3.027969 -1.9343863 1.7905006 -3.5471 -2.6602993 -3.480759 2.2454515 0.641016 3.2407603 -1.1412691 6.1999235 -0.7351127 -2.1307058 -2.1752255 3.8302965 3.3556144 1.742447 2.532043 -0.5709581 -1.5131216 3.066044 -3.4018826 -2.2215672 -2.1021624 -2.942304 -0.6256089 5.157298 2.249673 1.9539189 0.14989185 3.1785321 2.3208885 6.1346774 0.8178362 2.2167268 -0.7503063 1.5156082 -3.7424746 2.075317 1.0058321 4.186788 0.8915463	9-[(methylthio)nonyl]thiohydroximic acid is a methyl sulfide that is nonylthiohydroximate in which one of the terminal methyl hydrogens has been replaced by a methylthio group. It is a thiohydroximic acid and a methyl sulfide.
439174	-2.3895342 2.4886894 1.700867 -0.5906222 -0.0023625605 -9.514417 1.3134193 -0.54397714 5.3919687 2.7285616 0.044023693 -2.6759644 -3.8791823 1.5769348 1.7820392 -0.81183213 2.502133 -4.858117 -10.427918 4.8454523 -2.566097 -8.169686 -5.5465636 -2.7391694 -3.1832795 0.80971575 2.0980332 2.7594514 0.70945317 -3.5183504 1.3592594 -1.2803358 1.7536124 4.4093666 7.0637226 1.1622903 -2.7481346 4.456415 1.9549507 0.73002183 -4.6878524 2.2942905 -0.3643144 0.65860283 -1.9662951 0.16636229 -0.11122847 3.7278514 -0.90777415 9.94839 3.6119754 -1.2976162 5.060277 1.2400864 7.182804 -0.19296952 -1.6094099 5.2080183 -1.198385 -1.5851555 2.9281983 -3.3652995 1.7466964 2.1160655 -3.6509116 0.7372731 2.8326657 1.9741075 -0.8317853 -3.2678456 1.1119375 2.388716 -5.8733845 1.1866963 -0.36260915 -3.2825036 -8.028542 4.3780723 0.18791515 0.6706107 -4.9575143 -4.032303 -3.3111255 1.6928003 2.8176367 -1.5967536 4.429572 1.1478668 4.1972995 -0.9861815 -0.78141093 0.21684913 0.014266908 3.0055494 -1.0227264 -1.3174759 4.6637764 1.4691535 -0.58434075 -1.7709284 4.6170754 -0.32373637 -6.895726 -0.58312505 4.204742 1.0869894 -1.5859481 1.4328375 1.0480648 2.7855954 -4.189216 2.3334074 1.1868681 -1.0031775 6.5419326 -5.0311384 -1.5089059 3.3078954 4.4046717 4.2637634 3.7981455 1.2547712 -4.969064 -2.0230083 3.5124776 -7.9077578 7.8615484 4.4502296 -5.6851735 4.479141 0.2947562 3.614016 -6.8846593 8.155451 9.656055 1.267853 1.9192863 -1.6563878 9.428379 6.465983 -3.209531 -0.21127847 1.8407278 2.7936306 10.38215 -4.4505105 -3.825292 7.8067193 -6.163229 0.55419904 3.5770495 1.5944557 -5.4567695 2.628224 0.85207987 1.5451367 8.926274 4.465225 9.803854 -2.483292 -9.127996 0.35831553 -4.734627 -1.0998756 2.7009873 -1.6020905 12.565234 4.0521545 -5.8620715 0.19058362 3.6916332 5.5950007 4.415475 -0.40456074 -1.5427148 -0.067981854 7.468899 7.326001 -1.851719 -1.1559808 -4.5075107 0.567471 -4.903655 0.5524086 0.44250944 -1.5339332 0.96305656 -3.5278084 1.716937 -0.13654959 4.11954 2.4463367 1.5896364 2.6099663 0.2421253 3.616305 1.4500419 1.1158648 1.2657068 0.91535807 -0.15384239 -1.1117673 2.369291 6.0205817 1.7050968 -0.44227517 0.109394096 0.24374545 0.4385858 3.2904398 1.2363856 -0.6580711 -2.7861624 -1.1031452 -2.0470529 4.1813874 -1.774997 0.012355588 2.7124288 -2.5320885 -0.5735134 0.62211823 -1.5692356 5.1180906 -2.1943421 -4.0964537 -4.1314845 1.9630651 1.1365546 2.5801098 -0.18465893 0.91251594 0.18407953 0.93850946 -1.1968142 0.6519165 3.9900708 -0.42307568 -6.366741 -2.901871 -1.4131756 -0.16962144 -0.7347397 -1.4497095 3.7643442 0.9442687 0.9230909 -2.7900863 -1.7846203 -0.81477374 2.1991014 1.9290851 -2.9875643 2.97576 2.6658106 3.4460008 0.5822683 -6.379128 -2.782978 1.5557723 -2.763258 -3.3750663 0.8067634 -0.47951442 0.47161424 -1.3486683 3.4577773 2.9963455 5.304738 -1.3097458 0.47261316 0.2440975 0.973322 1.1859845 6.674268 6.626561 -1.0051247 -2.9420033 3.5406322 3.4672468 -0.8880101 -0.38700777 1.8617934 0.12394549 4.763951 -4.486267 -2.4115255 -1.2294692 5.7545424 1.9977856 3.6668916 -3.606781 8.487306 -1.1437019 1.4510517 -8.292404 -1.0234802 -1.2513547 4.329809 2.3067553	N-acetyl-D-glucosamine is the D isomer of N-acetylglucosamine. It has a role as a bacterial metabolite. It is a N-acetylglucosamine and a N-acetyl-D-hexosamine.
5460259	0.9686111 2.549595 -1.4114175 -2.773109 -1.4285808 -6.2921166 -2.5196502 1.5331677 -3.1582887 3.9849467 2.1481335 -5.318351 0.07896002 -3.3086054 -2.1197996 -3.4691212 -0.64911985 -1.6986631 -5.31431 1.680187 -3.729695 -2.955844 -1.8937056 -3.5795636 -0.73834336 1.3050877 1.0703702 2.863382 -1.9982694 -5.0099154 -2.429568 -3.0380323 -0.30333474 3.4129996 2.2252796 0.03447041 -2.9051387 2.8006399 1.0573708 5.9918685 -3.848965 0.15339968 -0.75378203 0.45119342 -4.248079 0.22033751 -0.82588243 -0.34450507 -3.0823178 1.7641732 3.4893904 0.5018617 1.4096049 2.3569384 2.423969 0.40749267 1.0374088 -1.5560366 -2.4693115 -1.5012314 2.0026152 -1.7901314 1.44777 0.5747873 -2.4323118 2.5813067 3.3529227 1.5342479 -0.13224764 0.12315036 3.3000653 3.1637397 -5.7205753 -1.6898125 -3.701736 -1.7893322 -1.9376563 -1.2220789 0.022351056 4.3487787 -3.1092 -4.659896 -4.692848 3.0320687 1.9666129 -2.3853943 -1.0322686 3.598886 0.19489026 1.6430471 -1.8500602 1.43597 -2.8612812 2.076289 -2.4813335 0.89672047 0.20220855 -2.5328908 -1.3960595 -0.08976804 3.075331 -0.35251054 -2.6841674 -2.2487526 -0.8398664 -1.9821318 0.6762049 -1.3149127 -0.6605934 1.715089 -2.1509545 -0.17195123 -3.0833719 1.0075226 3.833142 -1.306927 3.7990086 -0.089212984 1.1677517 2.0524101 2.7213678 -2.5787063 -1.9710058 -0.92592984 -1.2078745 -1.7760125 4.147115 5.5965667 0.64642096 0.11953895 4.5436554 -1.0756054 -1.971494 2.6803734 1.1728609 -1.2230229 -0.39852288 -0.3264152 6.298125 -0.6109823 -0.3187905 -1.9877489 0.20853978 2.82311 5.1760397 -3.0214565 -0.5777242 3.7973418 -1.7115221 0.59523785 0.7282963 0.51206374 -2.0404842 -1.5659056 0.98605746 0.55649966 4.6361623 1.9898446 2.4243302 -0.36135846 -5.136197 0.40927863 0.14520736 -3.3330963 1.4099096 -5.1900105 5.0491104 1.985652 -2.250487 0.17329463 -1.8762618 2.4225805 1.8618184 1.1794295 1.3307536 -1.5399442 3.581006 3.2501676 -1.1686978 -6.1503816 3.5478737 -0.99544215 -2.798486 -0.6508242 1.6142883 -0.10494129 -3.0539064 0.28857744 3.2638578 3.243921 6.6621313 5.011666 0.6053955 0.11658627 -5.655612 1.8247305 2.7628632 1.6356368 0.9747781 -2.0043316 -4.7171836 -2.549496 0.9274232 3.6168091 -0.3039794 -1.2257211 2.6351848 1.8660526 3.1935315 2.9092057 -1.0815873 0.86420715 0.22663006 -0.69572693 2.928905 0.2544546 -2.8266165 -1.4808813 1.5807681 1.0640901 0.44224343 -0.7544004 -2.1065748 2.1669478 -5.5942664 0.64817315 -0.5175606 -1.911912 -4.471191 1.4809145 -0.8473887 1.7326566 -3.791053 -0.6323202 1.7019167 1.9168605 3.837222 -2.1760728 0.5599736 -0.56924844 3.1765535 0.79582083 -1.2003772 -0.25205073 0.78324795 -2.9867375 0.70907897 1.6204286 -0.5280778 0.6454363 4.369878 0.7927268 -2.3938637 3.5553894 -0.47147197 3.1333249 2.9319441 -3.4074733 1.3233916 -1.7406013 2.1204925 -3.5407279 0.75885403 -1.5012897 0.688135 1.8101654 0.28374165 2.6839056 2.8025413 -0.88452697 -3.6342516 1.2498847 4.171363 3.9955697 1.9578767 -0.5824587 2.1551604 -0.62309885 -2.061726 -0.9477718 -1.8782569 -2.2889872 -0.77906543 -2.3574376 2.9936943 -1.4304004 1.8523593 -0.5921877 -0.022773102 -2.1732314 6.4088597 -0.7455093 1.5525815 -2.2347844 -0.47888014 -3.9509974 0.05913097 1.3994372 3.952607 2.690018	N-amidino-L-aspartate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of N-amidino-L-aspartic acid. It is a dicarboxylic acid dianion and a member of guanidines. It derives from a L-aspartate(2-). It is a conjugate base of a N-amidino-L-aspartic acid.
121225513	3.6135042 14.773931 -4.20795 3.1407092 -1.9054627 -15.848178 -1.1954994 7.937853 11.951573 6.469498 5.266433 -9.197 -3.6556327 14.232298 0.07193121 -1.1191877 9.269584 0.8682309 -24.367363 13.877017 -7.075982 -14.293967 -16.227385 -2.991861 -12.400617 0.42441398 -1.2394559 10.61318 -2.5684402 -9.606926 -1.1118596 -1.3400334 4.9029913 11.072845 15.436693 2.1483893 0.23579289 6.7149076 -4.922376 -3.7057033 -8.862428 8.711947 3.9606147 -2.854516 -9.542248 0.654384 4.7535324 0.7201494 -2.2137282 3.0197902 12.46498 -7.2057405 7.433491 5.188508 8.030078 -2.808896 -4.6538734 -1.2121068 -8.465925 -5.4925995 6.1302667 -5.403523 1.8307484 15.879238 -5.834942 -1.220818 2.4547725 8.221876 2.077218 -2.6068943 -2.1115713 6.4771695 -10.922178 3.7016146 3.6635933 -4.4192123 -12.865883 12.871396 5.5367084 8.860624 -3.1720378 -8.674565 1.8073616 6.9362235 -3.208362 -3.330584 14.425651 1.7628597 14.241205 -9.90073 -4.0403185 0.65365 2.7711844 1.2736039 -9.157034 4.661576 11.301691 -1.7249941 0.5036887 -4.3016872 5.428813 -0.28479367 -15.405016 -0.9701118 9.559789 -0.41015857 3.8380697 -5.943026 -1.5625532 13.311655 -6.516198 -1.9540133 0.64181876 -2.6598363 16.445877 -5.9011216 -2.1629336 -2.836501 12.250352 6.5693436 8.063811 -0.94504535 -22.7919 -1.9189324 9.823219 -16.841848 18.781286 9.366993 -2.955525 12.45148 6.127726 3.7180197 -16.46036 14.091059 25.876936 2.283624 14.854246 2.3812652 12.666616 16.44088 0.2604288 -0.18183866 0.5976028 5.2822905 21.00075 -4.797309 -10.345061 22.332287 -10.983387 2.9782436 12.741356 2.959181 -20.94781 -1.9854413 -1.7211561 4.9622073 18.965414 13.095524 12.903196 -7.524313 -13.51215 -1.1303574 -22.041325 0.647642 -1.307532 -10.076913 29.820356 7.0578146 -16.07919 -7.201156 6.2466636 5.866895 13.758751 -4.2405677 -1.8369205 -3.282896 14.669514 11.394515 4.377561 9.733909 -5.1329064 1.350838 -8.447419 -3.3731031 6.8350124 -5.1076403 2.0320091 -2.8857846 1.7502885 -3.296652 10.813363 6.858113 3.6624725 -2.7635803 -1.3147552 11.242004 4.890185 -2.5319853 -3.726482 3.544639 -2.9454288 -7.90071 7.840706 11.195834 9.214017 5.1771307 3.48002 -8.167529 5.3059177 9.946799 9.044752 1.5941085 -4.948055 1.2188951 -1.500928 6.3700066 -0.36022264 3.940153 4.3761973 -4.5961704 -2.137712 -12.921014 -2.515041 4.4139476 -10.249376 -13.1815195 -7.5185633 -3.2499037 0.35898137 -3.2993793 4.1978874 6.772111 3.3311272 3.2914152 -4.997362 0.11917794 11.0945425 -1.4424981 -4.482172 -8.208682 -3.333627 -7.8550525 -6.9109797 1.572675 6.453668 -4.0731063 1.4474776 -1.9704249 -1.4821221 -4.73667 9.613228 6.8086243 -2.7227292 0.030790746 1.0294224 9.467099 0.6439709 -16.185913 -5.392134 0.09031033 -6.0754614 -4.4140825 -6.0529885 0.6703291 -1.4664435 -7.870376 6.1296678 0.12704593 4.7475095 -0.7073102 3.3207684 3.468138 3.4001815 -3.4868684 15.767719 8.14843 2.4700258 -10.336083 -1.6207724 -1.0254654 0.5481858 -9.4087925 -6.3446693 2.3381002 6.5195785 -14.410054 -6.5093193 -1.416942 8.409063 0.8398797 1.3543825 -9.487103 19.001451 -2.6052806 3.237427 -13.330226 -1.1971838 0.76110405 4.5521994 9.853633	1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-amino-5-methyl-6-{2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-6-yl}-1,3-diazinane-2,4-dione is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, an azabicycloalkane and a pyrimidone.
49852375	-0.50433624 5.0076075 -1.3733981 -3.5695217 -0.17941386 -4.16018 -3.4187431 4.548932 -3.6646411 2.4545097 4.105397 -7.600912 0.2808514 4.5801063 -0.9015688 -3.3219554 1.8094475 1.398213 -8.258296 3.7237136 -4.2209706 -3.4063926 -3.5816884 -6.1794443 -2.2240586 1.5595971 1.0167868 4.5629935 -3.9137764 -4.5395975 0.065870404 -1.5574485 1.9097154 3.4299266 3.3115811 5.231243 0.93540585 3.4393337 -0.9275954 3.7403815 -2.268683 -1.9665672 0.6073042 -1.1353124 -4.9061666 2.2653005 2.7975855 -0.3985462 -1.2051233 2.2668061 4.188501 0.7808649 1.4313824 2.1344771 -0.23885812 -1.1920309 -1.1152968 -2.7248106 -1.6891972 -1.8043725 -1.7245576 -3.559188 2.2693539 4.85489 -2.0409384 3.0875497 0.88005686 0.99227345 -0.27716774 0.14539915 2.3074675 1.3767806 -1.8493906 0.66597474 -2.688304 -0.591449 -1.8941035 4.471925 2.7147384 4.785348 -3.0852656 -3.466249 1.2902871 2.190348 0.5251742 -1.9102513 1.5533023 1.6246873 5.704794 -2.023773 -1.3643506 -0.37045282 1.2359372 0.3170117 -0.51808506 1.7567146 0.07106138 -0.5898104 -2.6974583 2.0791566 1.3753216 0.22174373 -4.457098 -2.2978184 -1.3193719 0.30752254 0.51781595 1.0046214 0.7806542 1.5577207 -2.2311695 -1.5223632 -4.3432026 -2.4907887 2.7176812 -2.7527337 1.3237971 2.8373005 2.297057 5.7349067 1.8527682 1.2619336 -5.257906 0.03213515 1.5713773 -4.6502085 5.250249 5.6653047 -0.30099452 0.4288889 5.9244595 0.35282508 -4.523272 1.7886066 5.7695494 0.7933462 0.24896997 -0.85574245 7.693435 1.7789812 -1.7156416 1.1068498 1.5715748 3.871906 7.6068068 -6.6662617 -3.331402 5.3363047 -4.186112 1.1482526 4.9634986 -2.1153595 -6.5812397 0.7910389 -0.71846294 1.1555042 5.156258 3.6994448 4.175416 -1.7763453 -4.1677485 1.8068187 -3.1268904 -3.6995533 3.2614129 -3.6246858 7.632124 2.9594116 -1.517881 0.10745388 0.18098736 2.2692575 3.249424 -1.6606907 -0.5476639 -1.4881153 6.648803 2.4858005 -5.417733 -4.735548 4.0121007 -2.2205572 -5.045172 -0.5704787 3.671848 0.84771866 -1.7119219 0.48147118 1.5119203 1.2033882 5.42611 3.3459694 0.5741426 -1.729549 -2.4182222 1.5010345 -0.40731728 0.40285277 1.0719744 -0.44694737 -2.1035032 -3.577412 0.48180377 1.7507871 1.0436165 0.39117706 1.879901 -0.6903234 4.8078523 2.313786 0.7903443 3.0522318 1.9897634 -0.6435257 1.9167039 -0.9433688 -2.1583314 0.91815305 2.4932983 -2.051644 -0.7590893 -0.8329399 -4.7188935 1.397652 -7.015436 0.75158 -0.63938606 -0.58567476 -2.205188 0.81187326 -0.31001186 3.643885 -1.5239036 -1.7677346 0.19597015 -1.005442 1.6250367 -0.07510958 -0.38666695 -0.5512261 -0.29573458 -3.9479852 -1.5902345 -0.6312808 2.3746681 -1.3591189 0.5188341 0.33363807 -3.1598513 3.1089463 4.2080884 2.709037 1.8577965 1.5033427 -2.3126786 -1.90675 3.9677732 -5.3118415 -0.56252027 -2.0875578 -0.1823521 -4.52291 -1.9453111 -0.24214448 -1.0137801 0.7060432 2.9111896 0.49735364 3.1348476 0.31124595 -1.2243528 -0.6799579 0.67690825 3.4924057 5.7999787 0.78298724 0.38422242 0.87301636 -0.0908842 -1.4145898 -6.1691794 -2.2764122 -2.4571097 1.3722078 4.9122567 -2.0631795 1.1441945 0.32617405 3.5966477 1.5531545 3.5245242 0.08488718 5.4684005 -1.6793269 0.6515258 -3.6611774 1.0848463 0.638849 2.9217346 2.757449	1-(L-norvalin-5-yl)pyrraline is an N-substituted pyrraline formed via Maillard reaction of L-ornithine with glucose. It is a non-proteinogenic L-alpha-amino acid and a N-substituted pyrraline.
13723970	3.5074391 6.148269 0.46226746 -6.158813 -0.22741182 -5.0901575 -3.8564503 4.4887834 -6.510577 4.31816 6.142075 -7.266403 2.5843792 0.4137079 0.14400935 -4.394298 2.248776 3.944458 -10.175046 1.9133137 -3.7602563 -4.2485914 -0.4978174 -10.014964 -3.77351 5.175126 3.1833048 8.638405 -5.4100437 -5.9050217 -0.20799036 -3.449594 -1.5275756 5.7185693 8.549793 6.3389688 -2.0494993 8.42272 -1.2397213 5.4314837 -0.61714816 -5.783294 -0.1695543 -0.7573931 -8.175664 2.1829498 -1.6484951 2.1125166 -1.4692426 3.6541114 5.67338 4.170948 4.436294 5.27497 1.7552551 -4.6621194 -0.20839716 -0.11266304 1.6645699 -3.9290218 -0.13775116 -8.554495 0.8395331 9.675902 3.2977679 0.7739839 1.0947777 -0.91144425 3.3690372 -4.331822 3.183958 -0.7156702 -5.04214 2.8908753 -1.9899452 0.9282071 -2.9422274 5.553963 2.1844146 2.473194 -5.0317287 -0.750269 1.2192221 7.617484 1.4249067 -1.8894471 -0.35520628 0.8839145 9.458503 -4.647097 2.4907176 3.9661562 5.4538765 -1.0402079 0.16644505 0.70544934 -0.3650052 -0.38782978 1.5737 4.1540713 4.1768017 2.0083919 -5.1871066 -2.1096416 -5.4971642 5.2592735 -1.4920219 2.2468808 2.8207476 6.177839 -4.487906 2.1262689 -8.303215 -3.1836832 -0.44667965 -0.8782275 -3.4594257 5.3951564 4.7486916 8.764387 9.5899315 2.0075066 -1.6846579 0.64370847 4.3049216 -12.373784 6.6373477 9.265532 -2.187329 5.011367 9.0118685 -4.536379 -3.7116063 2.4619946 6.304838 -4.220179 2.4014196 1.5793016 11.910389 0.8797734 -3.918582 1.1764815 1.6156054 4.9765797 8.240045 -13.00731 -4.471397 7.313637 -6.227464 0.22640198 0.14174804 -1.7220725 -7.7185044 3.47713 -1.7802055 0.54799676 2.6798825 8.468964 11.860095 -0.9900085 -9.163725 4.4163055 -2.021581 -5.390304 6.5806727 0.25478715 4.891683 7.9397335 -3.255857 4.991938 1.1100048 8.428362 -0.952464 1.772109 -2.84614 1.2587866 11.411738 4.259345 -7.953769 -8.508255 2.1171837 0.7464158 -6.4257 0.6147164 6.2556267 4.2281165 -3.730783 -0.8873828 3.8437564 6.904033 2.9890642 10.445253 -0.68547136 -2.383017 1.6023531 3.4282484 4.0348806 4.1466765 5.241401 1.1786717 -2.3322785 0.85587555 1.674719 1.5714118 1.342187 -5.252328 1.1701871 -2.3801026 2.8543773 -0.4228443 -1.8225117 1.5997812 5.090308 -7.477582 2.865453 -2.5849283 -3.3670652 -3.9352415 6.552688 -3.3623784 -2.7446485 6.3363748 -4.3611183 4.44799 -13.809752 2.6689513 -5.576438 1.1891932 -4.3678813 5.9551435 1.4876225 1.670878 -2.064788 -3.672081 1.9719282 -1.3210545 6.9230113 -1.6909869 -4.907534 -3.7498705 -2.6873977 -2.1193838 1.9700406 -2.8621495 2.2394867 3.473617 -0.6005883 -1.490022 -4.359778 6.429484 6.298689 0.27082646 -0.8182154 2.537676 1.4373199 -4.1427045 7.3702803 -3.434662 -6.601377 -4.070505 2.9938765 -5.31459 -2.36046 -3.381393 3.0417328 2.3850458 4.8713975 -4.2860436 6.5697503 -2.5327358 -3.6346428 -2.8388574 0.979904 1.995997 0.54053366 9.178963 -2.2647004 -0.24075565 5.179412 -3.8877177 -6.42616 2.618034 -2.0603483 0.21148856 6.9327993 3.6622577 0.6233269 -1.01254 6.4940834 5.436016 6.543585 1.7052094 4.6806808 -1.226814 1.3238562 -4.4496794 2.8408797 0.8337472 3.81709 3.4421172	13(R)-HODE is a 13-HODE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of a 13(R)-HODE(1-).
11220228	2.1774511 6.588825 1.8000487 -6.617326 -0.81533575 -5.454779 -4.9559975 3.0641387 -6.4738574 4.6660285 7.412463 -6.9422565 1.7978681 0.54639864 -0.102733955 -2.8049626 0.9729951 4.361282 -11.759911 1.487281 -3.655431 -3.2426531 -0.6052966 -9.404691 -3.889186 5.8195434 1.2713568 8.893627 -4.5257254 -5.3921967 1.7320082 -4.5306315 -1.9231585 4.768994 9.959154 5.4894094 -3.2875204 8.980024 -2.4057984 4.4498377 -0.23526366 -7.79876 -1.3461701 -1.8045563 -8.045599 1.999693 -1.7111298 3.1372442 -2.0695043 5.4258666 5.888691 3.7620163 5.3279405 3.76039 2.4013553 -5.3872046 0.6401593 0.8302782 0.23615377 -5.3351154 -1.1832082 -9.194935 1.8512747 11.181944 3.3064885 0.9384623 1.8356227 -0.36133558 2.1314592 -4.360801 1.7826449 0.11686787 -4.579197 2.6710556 -2.275996 2.384495 -2.2168114 6.742641 2.3835008 2.2786682 -5.987995 0.16379099 1.8454101 7.5498614 1.6813923 -1.3052787 1.9085717 1.26036 11.07096 -5.653205 1.8964547 2.2364986 5.078543 -2.3014727 -0.024529178 0.74778575 -0.34110755 1.4193203 2.2262638 4.7326493 5.2958584 2.8798983 -4.6113753 -1.8259964 -4.9309673 3.4250076 -0.05693251 3.348904 3.429386 5.2488356 -4.7332754 1.4549758 -8.754782 -3.2763677 1.1201625 -0.5350399 -4.9354606 4.8813415 5.959037 8.950363 10.289701 2.6227574 -2.6118438 1.5276797 4.7427783 -13.80648 6.8790894 11.221898 -2.8626544 5.620951 9.517371 -4.9560494 -3.218233 2.4517262 7.3296204 -4.108434 2.1324122 1.1319541 11.656576 0.85643363 -4.477201 1.0919963 2.4493856 4.630932 9.268908 -13.547942 -4.1083083 8.874699 -8.056351 0.022193737 0.9916701 -1.2941308 -8.487758 3.4374933 -2.8350623 2.6067805 3.0480509 8.808157 12.012842 -2.1308415 -8.124025 3.6690876 -2.6949363 -6.0694814 7.0822997 0.92285115 5.0553055 6.8921804 -2.5418892 5.6084943 1.3489231 8.499385 -0.79964334 0.44433355 -2.714382 0.6530818 12.233129 4.416961 -8.647861 -9.610182 -0.3549103 1.2336255 -5.535016 0.23387074 6.898614 3.7822196 -1.4207165 -1.4294833 5.481356 6.6176777 2.1545904 10.965023 -1.2567908 -2.1649625 1.5102975 3.814605 3.1449637 4.077357 4.630884 1.077425 -1.6880953 0.55935127 3.1155448 0.9581469 3.8478816 -4.8979697 -0.4012282 -2.6015558 2.399116 -1.0702114 -2.0596797 1.0069846 4.0537243 -7.1102467 0.36535913 -1.1000835 -2.069958 -2.1081405 7.1875954 -3.9926202 -3.061177 5.7178826 -3.2475386 4.744064 -15.015781 2.7201996 -6.7153316 -0.45824096 -4.767493 6.4916887 1.7054074 2.1450818 -2.1392527 -3.5459363 2.3513093 -1.625066 8.368365 -1.3917782 -5.7220125 -3.5963168 -2.348788 -2.6888063 3.1583083 -2.781918 3.484068 4.596134 -1.8706352 -2.1421094 -3.907352 8.770429 6.1600895 0.48152655 -0.46102104 3.5681236 3.1237922 -4.3158083 6.818573 -5.0322094 -6.0531425 -2.38886 2.1113787 -4.7072988 -1.9888005 -3.001657 4.7320313 1.4409704 4.847921 -3.013078 7.0402718 -3.0359259 -3.7244482 -3.051101 -1.6500633 0.56121457 1.6533471 11.294281 -1.3262565 -1.0894028 6.6533327 -3.6616323 -4.951049 1.9556444 -2.4996743 0.5562624 8.654213 3.9111664 -0.19061932 -1.5140387 6.6856575 6.360167 5.424683 1.4411341 5.530973 -2.7445636 2.5286129 -4.65556 2.497719 1.335885 1.8293906 2.503116	Sphinga-4E,8E-dienine is a sphingoid that is sphingosine having an additional trans-double bond at position 8. It has a role as a mouse metabolite. It derives from a sphingosine. It is a conjugate base of a sphinga-4E,8E-dienine(1+).
177491	-1.045864 1.2153018 -1.5216218 -1.435045 0.5468188 -5.4851055 -0.020306528 2.6636999 -1.0053065 1.4661214 2.8716655 -5.24132 -1.4888989 0.24429123 0.42096215 -3.1479154 -1.5952069 -0.9294002 -5.4545484 3.2464716 -4.786879 -3.140693 -1.9286019 -3.3887808 -0.53524435 1.0752741 0.5565062 1.223386 -3.7723365 -2.6340253 -1.5025667 -0.54082245 0.5173715 4.3712955 1.48258 2.9463708 -1.5640507 3.829223 -0.5927291 1.9046955 -1.6433682 -0.35710067 0.9366954 1.1937387 -4.7742815 1.2897443 0.9095158 0.12586658 -2.255379 3.6945763 1.1884521 2.0031388 1.2232907 2.1649137 0.2936442 1.5710846 -1.2463467 0.9987602 -0.7268445 -2.5047097 0.5213618 -1.9820632 2.3390238 2.4442942 -3.7125278 1.8689877 1.4200591 0.95822084 0.2875418 1.2036569 2.2083397 0.6924443 -1.5552021 0.009074807 -1.7848866 -2.012362 -2.1839404 3.0572221 1.6730925 4.1121693 -1.2098513 -2.2783253 -1.0343412 2.663991 1.1853209 -1.9735647 -1.9459114 2.4812784 3.0490608 0.52793944 -0.1672475 -0.25906783 -1.7223194 2.0731654 -0.17140636 1.0728256 2.3887026 -1.9777875 -1.8130945 1.9226122 -1.0453628 1.8255783 -3.1615582 -0.03118074 -0.73430645 -0.32307416 -1.9198225 -0.08074094 0.29906395 1.0491349 -4.878188 -0.4221657 -1.2101786 -1.2234224 0.5610453 -0.5800899 1.5781231 2.1232133 -0.14090832 5.80571 2.132203 0.96792775 -4.1162105 -2.401903 1.2228391 -1.4313647 4.3591895 1.807957 -0.90936595 0.42811167 4.1320367 -0.5304395 -0.98364574 2.433092 2.5310335 -0.9788063 1.6182176 -0.44953048 5.024973 0.051181376 -2.525079 0.23430759 1.3160067 1.5095048 6.0690303 -2.9856653 -3.5444021 3.42024 -1.2265966 0.55144423 2.6488643 -2.5731134 -0.30538413 -0.42997575 -0.23029868 1.4690489 3.6010423 1.3639753 2.7666225 0.10179303 -2.083093 0.18437645 -2.6254756 -0.44999522 0.69317365 -2.6849678 4.529163 1.0159354 -2.2292743 -0.29409075 1.4416498 2.1193244 1.8474654 -0.18321504 -0.8019595 0.45234406 6.7788057 4.0287385 -3.4096656 -4.1837974 1.3882369 1.3721533 -3.6393917 0.563676 2.9659264 3.4743488 -0.33588457 -0.36871272 2.3348281 1.4528269 3.709272 4.2982254 2.3584507 -0.5886106 -1.115907 0.18571684 2.4379804 1.6691664 0.006036043 -1.5824348 -3.5349095 -3.2374454 2.641918 2.555407 0.9497756 0.60857415 0.8760099 0.546924 2.074981 3.0385046 -0.72387475 0.84888947 -0.9438888 -0.05258608 2.2551808 0.28761625 -1.7528573 -1.1323302 0.75258815 -0.9497386 -2.5570257 1.2461282 -3.2285092 2.2042508 -3.7838037 -1.930535 -2.3770177 2.4453046 -1.2319671 2.7282233 -0.44035417 3.811277 -1.9903738 -0.27574205 0.5702759 0.5046799 2.7844248 0.051346097 -2.2750478 -1.4741569 0.17589122 -0.5633334 -0.82615393 0.29151767 -0.6021273 -0.7638817 1.7365149 -2.0579402 -2.515471 -0.0830963 2.3302364 2.2884667 0.16961694 1.5263962 -2.4075723 -0.18157835 2.3549438 -2.9893656 0.030172095 -0.20130163 0.7156732 -2.9795477 0.9556075 0.7513274 1.2330288 -1.3488266 2.9125075 1.2829983 1.9970284 -0.10718426 -1.1764642 -0.708901 0.9829352 3.2506526 4.326587 0.66584015 -0.78042763 -1.4639655 1.2346022 -2.2793243 -3.5790021 -1.2179514 -0.010002904 1.3335872 5.7585044 -3.0961473 1.9920658 0.6910949 4.4446187 0.88372695 5.7708607 -2.8203464 3.549068 -1.8081918 -1.248456 -3.252269 -0.21328396 0.50599504 3.968271 2.1301732	L-homocysteic acid is a homocysteic acid with L-configuration. It has a role as a NMDA receptor agonist. It is an enantiomer of a D-homocysteic acid.
86289110	0.99028337 2.391796 -0.54177046 -0.58706695 -2.9615111 -2.178648 -0.57334924 0.51683176 -1.5700147 1.3983297 2.6571493 -2.509883 0.7884748 -0.79002106 -1.0205468 -0.9063041 -0.9074338 0.0008834675 -2.9780943 2.0489306 -5.467227 -2.192954 -3.6491935 -2.3282487 -2.4541116 2.1451573 -0.5217626 1.6037189 0.2359064 -2.667832 -1.062696 -1.9782171 1.6695952 3.2068105 3.74996 -0.28366232 -0.89062005 0.22606984 2.0530024 1.7438283 -2.482717 -1.9874926 0.41773126 -0.16515094 -1.3434918 1.241439 1.7823851 -0.5698993 -2.5816326 1.1530547 3.974296 -1.2557462 1.6371646 1.4448032 1.3412853 1.1454252 1.392103 -0.752157 -2.882141 -0.23602258 0.87302613 -0.08434345 0.54208064 1.9266235 -2.3464332 2.0393126 1.042914 1.516164 0.5130837 -1.049055 0.308338 3.717565 -3.1747034 -3.3899832 -1.1455394 -1.0134616 -1.8546613 1.681 1.4149768 3.563847 -1.4811994 -2.9856622 -0.45214608 3.2120652 1.457567 -2.724636 1.3205692 0.78855234 2.3204873 0.26618612 -0.26364017 -0.89761525 -1.6442717 0.5616709 -3.2733903 3.1464283 0.011693746 -2.237569 -2.256492 -0.9585201 2.5099037 -2.6066236 -3.2372258 -1.6063886 2.0554233 -1.5522248 1.0635695 -1.2841417 -1.718984 2.2695885 -1.3517873 -1.1278647 -0.5358962 1.0579116 4.223609 -1.2554579 1.0734708 -1.3587102 3.6380935 1.8470129 1.0888366 -1.3575385 -4.583212 -1.3781288 1.5912366 -3.2011058 5.200031 3.2806993 0.09905776 1.1359109 3.5771236 -0.49319986 -4.470938 2.170762 3.807632 0.5718824 2.4343605 -1.0348493 4.0488386 0.72445464 0.11856546 -0.51393133 2.056998 4.506645 2.9659545 -0.5324395 -0.9842904 4.0203214 -0.7934653 0.73613894 -0.13147837 1.3044192 -4.8301525 -1.5158955 0.3188095 -0.66647625 4.841847 1.122475 0.26264852 -1.585341 -1.7244881 0.45508492 -3.1905458 -1.2952622 -0.059282955 -5.8481627 4.6459527 1.6845839 -1.5551322 0.854262 -2.4801273 0.15644732 1.4681334 -1.3912874 1.9795706 -1.040859 1.082211 1.8155385 1.0748849 -1.6583469 1.9994786 0.49340996 -1.2575806 -0.89065826 2.3388538 -1.5917401 -2.096792 0.8869878 2.2840168 1.4954349 5.149461 4.9293013 1.17474 -1.4682692 -3.5721042 1.5321045 1.3614137 -0.19724396 1.0957946 -0.7442979 -0.48905373 -1.0466785 3.0593889 2.3781624 0.4468022 0.93486816 1.1479453 -1.128663 0.4092977 2.9117243 -0.15324914 1.8948531 0.69903463 1.1117355 4.303412 0.8546233 -1.0204802 -0.0074925534 -0.5278529 1.7403489 3.6440172 -3.1841934 -1.305825 -0.09425638 -4.236315 -1.6964118 -0.10874453 -3.36632 -2.0090086 1.3448442 -1.6859084 2.7802677 0.28254738 -0.4066603 2.4495971 -0.15780264 1.6913301 0.7318704 2.1337612 0.51027167 2.4392016 -3.2055845 -2.45149 0.5888205 -1.5726491 -2.8434856 0.575672 1.7281818 -2.7500443 0.76634985 2.8010054 1.3939188 1.9528168 3.736531 -0.6727143 2.7663207 2.4025514 -5.335477 1.6379393 -1.4643457 -1.3705853 -0.22363134 -1.5521545 0.4027198 -2.2016842 -0.2991077 1.0357759 0.41166767 4.7952867 1.2815855 -1.8468356 1.699703 0.7165847 2.1893427 4.0965548 -3.3920064 2.168299 -0.23378025 -2.334379 -2.7376826 -1.7338997 -2.6827521 -3.1284535 0.73078823 3.5684793 -3.2835083 -2.5724587 1.0333989 1.7772876 -0.7708273 3.8073409 -1.4684495 2.8585536 -3.0167246 0.24890056 -2.9458098 -0.31058463 -0.5451587 1.3840125 -0.27019322	(2S,3R)-capreomycidine(1+) is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (2S,3R)-capreomycidine. It is a conjugate acid of a (2S,3R)-capreomycidine.
96009	-0.90329856 1.8549488 -0.5875674 -2.120693 0.10121156 -4.7424664 -2.2928407 1.2297258 -1.4499168 0.9396242 3.160242 -2.5919082 1.403598 3.1510465 2.4319503 -0.8768157 0.80083585 -0.27326483 -5.0242276 1.6764358 -1.2765863 -2.6254187 -0.06266415 -3.576647 0.27677834 -1.6653323 -0.19010705 4.0227823 -1.2203318 -2.020938 -0.25928423 -1.0560838 1.1124331 1.5161564 0.0525751 1.8914809 0.55181247 1.5757958 0.78985137 -0.35172647 -1.0872791 2.9201562 1.0529859 -3.0076938 -0.47067377 -1.5874522 3.3344188 -1.0013434 0.38164145 2.7156448 3.9487996 0.1901422 1.3306708 1.6264925 -0.23842123 -0.10886533 -2.2353268 -2.545871 -1.9266216 -0.18558714 -1.3340335 -0.041564744 -0.5143267 0.70223236 -1.2772205 1.2079035 0.55057585 -1.4565256 -0.5494295 1.7509086 1.2538818 1.8147224 -1.2489579 1.5844728 -1.4869943 -1.6731298 -4.107642 2.9783912 2.827047 2.6229334 0.08075765 -2.167911 -0.37613186 -0.17325974 0.070922315 -1.5167565 0.6754744 -1.0411068 4.14066 -1.0237184 -0.9370955 -3.149452 -0.2199569 1.3778005 0.44694346 -0.021590099 1.6181288 -0.08875916 -2.7047408 -0.8285401 -0.06822094 -2.3931687 -3.2371738 -1.5302825 1.2571417 1.1635234 -1.1053194 -3.50206 0.92270654 1.0519379 -1.6024183 -2.5902576 -2.306914 -0.77334297 3.2915814 -1.8684772 2.2650113 0.9697188 0.47861412 2.561766 0.036629472 -0.11331168 -1.2040343 -1.3276074 3.5256488 -4.169864 2.4366927 3.9564753 -0.12846759 1.3336269 2.1734788 0.6838697 -4.401808 0.7803219 3.397539 2.473238 -1.2526658 -1.2160611 2.5474067 2.6417556 -1.4526145 -0.47538304 -1.2773321 1.983751 5.6459093 -4.939474 -0.33714563 0.6518793 -2.8716612 0.88472605 3.6379495 -1.783036 -6.029767 1.0662348 -0.17415848 0.7309241 2.0868497 0.22134697 1.5118815 -3.7338145 -2.2846277 -0.038747545 -1.0249047 -2.2760239 2.3853319 -1.4277035 5.6538715 3.3581548 -3.0632577 -1.6056168 0.8980174 1.6150576 2.802058 0.85566324 0.9919315 -2.0500367 2.830785 1.2341312 -3.2727435 -0.2503404 3.122749 -0.14013854 -4.3974924 -0.30011815 1.1164975 -0.05467721 -3.9419236 1.1000075 -1.4817 0.7110071 3.6139414 -0.1295158 0.8796391 -0.645782 -2.1494815 -1.0694788 3.1470716 0.17551348 -0.5329311 -0.18166956 -0.39364627 -4.4250126 1.045137 1.9343835 0.1382545 -0.36434752 0.20029265 0.2686304 3.228968 1.9652195 -0.8363894 2.0974877 0.33820066 -0.32288373 2.259458 1.5796763 -1.7413627 1.0781742 0.66817343 -0.9927006 0.87488526 -2.8452737 -3.9877317 -0.8977839 -3.309972 0.5420465 2.812063 0.110108435 -0.09377536 -0.68258655 1.848517 4.60801 0.33672825 -1.6273984 -1.4351962 0.91147506 -1.0629082 0.017318305 -0.6513234 -1.2811043 0.33865207 -0.1990067 -0.59957093 -0.13005787 -0.38475257 -1.6484346 1.5276566 0.25184688 -1.8981767 1.1662365 0.24811311 2.8973591 0.728424 -0.104149416 -2.1929324 -0.26674497 0.8240079 -1.8955069 0.032624885 -2.0871823 -0.3353054 -1.8480326 -2.4150598 0.7968496 -3.7822425 -0.022923455 -1.5065957 1.0677776 0.7621952 1.4632611 0.8162436 -1.5059611 0.35195646 5.003323 4.249401 -2.2537036 1.1449437 1.7074726 0.73692346 0.07320182 -4.19587 -3.5982566 -2.4005525 2.6047075 1.6794108 -1.7884775 2.849337 -0.86666644 3.0091867 0.6855118 2.2453983 1.0320807 3.6651065 -1.3605143 0.6628233 -3.280905 0.702933 -0.7361239 1.1840101 1.9418005	4-hydroxyphenyl acetate is a phenyl acetate obtained by formal condensation of the carboxy group of acetic acid with one of the hydroxy groups of hydroquinone. It has a role as a mouse metabolite. It is an acetate ester and a member of phenyl acetates. It derives from a hydroquinone.
155385	-1.3154918 3.5695457 -1.717249 -2.4444232 -1.7564037 -4.9180374 -2.9665046 1.48539 -5.151647 2.7675726 2.311139 -3.704435 1.4990714 1.2454895 1.5509566 -2.6532264 0.19218276 -0.6015988 -5.892778 3.2868679 -3.725572 -1.6435356 -0.30176324 -4.733843 -1.0008863 -0.49403128 -0.3538884 4.420548 -0.8268269 -5.850525 -1.1517677 -1.1895624 -0.8596744 3.618686 1.6024553 3.5501926 0.60133713 3.2184026 -0.08006801 2.768769 -2.4208033 1.8316693 1.0288204 -2.1374102 -3.4469104 -0.61368334 3.6285386 -2.142899 -1.2004716 1.5214579 5.6717787 -0.052845612 1.7922741 2.0424209 -0.077668 0.005526826 0.24040084 -2.7580614 -2.6226668 -0.46089113 -0.80267996 -1.6782928 1.2536824 4.1092167 -3.3646195 3.3832676 1.046601 -0.009439722 -0.6439713 1.5371482 0.15462321 3.917255 -4.399511 0.1597242 -2.1948771 -1.7286334 -2.7409563 2.069374 3.043935 4.880349 0.2861889 -1.1973195 -0.08978048 1.7830305 0.29706454 -3.0251422 0.8911379 -0.16508025 4.2759795 0.08569026 -1.11902 -2.9476311 -0.6524439 2.418597 -0.49963912 2.209807 -0.29292232 -0.75973636 -3.4222174 -0.68409896 -1.3311352 -2.6713734 -2.3618426 -1.6863167 -0.105652615 -0.061310753 -1.6489899 -2.3451643 -0.83605707 1.7006801 -1.2926682 -3.7390943 -5.221002 -1.9490736 1.3099535 -1.049367 2.8038352 4.1464005 -1.3157482 3.7084978 0.3570938 -0.6636932 -1.6909511 -0.58545876 3.0872536 -4.6126018 4.792477 4.5563126 0.5976304 0.58208966 6.1033525 -0.8131773 -6.6062407 2.4330876 2.9638798 1.7131647 -2.026465 -2.5765736 2.9047115 0.7933269 -2.5693562 0.6979806 -1.7359784 1.4502836 5.72067 -5.669506 -0.66821307 0.46983033 -2.126593 0.9401769 3.677039 -5.0794115 -6.89409 2.412073 0.46314108 -1.9230849 2.1727953 -0.535434 1.96915 -4.241119 -2.3534367 -0.13431121 -2.372398 -1.93417 0.6689674 -2.0154102 7.4616337 4.294014 -2.703541 -0.9456004 -0.30490327 0.44885722 3.648174 2.136008 1.8056549 -3.5985827 4.3274856 2.5940042 -5.9826255 -3.1175978 5.3059773 0.07145682 -4.3613496 0.7698753 2.3871632 1.2426579 -6.005023 3.9537158 -1.241953 0.9308002 4.8135934 1.003551 0.8790627 -2.6557624 -1.4653165 -2.645333 4.000329 1.6377945 0.12120109 0.56217813 -0.87730443 -4.264848 0.7242783 2.9598136 -0.026637256 -0.07176757 3.1091778 -0.34461173 3.680379 2.6364381 0.37181228 3.4099073 1.680193 0.86985856 4.1998515 0.99994504 -2.6598506 1.3964599 1.226182 -0.989615 0.04755395 -2.9246132 -4.2133036 -0.3013451 -5.829105 1.0618975 2.6933517 1.1614909 -0.74268025 0.08165091 2.842251 5.8054247 -1.2298043 -1.618691 1.123627 1.1415578 -1.7304147 -0.8187785 -0.7106456 -1.1478437 -0.900645 0.28566784 -1.096727 0.3359104 -1.7559329 -2.9537034 0.9092447 -0.11259112 -4.638378 0.37631723 2.7078757 2.321384 1.8102136 0.4683538 -2.1946518 -0.4221458 2.493855 -0.79341555 0.875771 -2.1012604 0.0020629223 -1.8982439 -2.9413753 0.98717296 -2.2140493 0.85737336 0.029755056 0.6077681 0.9556303 1.9473249 0.046388686 -1.6000881 1.9018544 4.4017706 5.716927 -3.4695055 0.50905895 2.5282364 -0.33953512 -1.8646884 -5.664768 -2.3207977 -1.1452398 3.6870966 1.5487037 -0.20777002 3.578522 -0.6640648 1.7817737 0.07710324 3.6307333 0.4243997 3.412594 -3.3358366 -0.008580527 -3.8951204 0.55613905 1.262716 2.2381306 2.3081522	Propachlor OXA is a monocarboxylic acid that is oxoacetic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor. It has a role as a marine xenobiotic metabolite. It is an anilide and a monocarboxylic acid.
10655819	5.437925 4.641167 -2.797062 -0.5476937 -3.3866463 0.29759452 -4.8958287 -1.2552259 -1.432818 5.9194856 4.8259926 -3.1282685 0.08819452 8.458746 1.2843287 0.5653813 8.226816 -1.1669356 -2.6334841 2.505945 -2.3504136 -3.3955588 -6.4083633 -0.4075193 -4.4137597 0.514328 0.09580403 9.980929 0.39148924 -2.14209 1.2664902 0.60814244 -1.0866841 2.7754412 6.709672 -1.6027243 0.047219306 1.800832 -1.7544184 -0.95511264 -2.4326315 1.4853803 8.039228 -1.971258 -0.09915592 -2.3995166 1.3179584 -2.2862928 -1.5921024 1.6115863 3.7118773 -3.3909037 1.1214726 1.364813 0.5035658 5.136079 0.35963684 3.2188737 -0.78113127 -0.19038917 3.3428183 -3.224009 -2.582382 6.789618 -0.808861 -0.3324486 0.9427595 1.4805219 1.3918444 -1.585555 -0.5767782 1.4418682 -2.7478428 -2.7605503 3.8532991 -1.9732262 -0.9261433 7.2550406 4.175259 2.1221073 -3.1585689 -1.3562026 -0.80975735 5.6974516 2.818865 -3.5791836 1.4120945 -4.921645 8.892078 -3.4265313 1.886754 -0.19730219 -2.9221854 2.1535478 -2.3510847 3.1257503 -1.1542513 0.07802745 -2.4739041 -1.4524493 2.2165487 -7.286888 -4.1598887 -0.036541134 2.1300492 3.141863 -4.0652256 -4.1988883 -1.6317129 4.497171 -2.960614 1.63374 0.5421963 -0.14956501 3.1186068 -3.7879865 -0.559623 -1.8577704 3.8509817 5.1708155 0.037948824 2.8797534 -0.450456 -1.3744249 4.761997 -5.2797675 4.8392305 0.93494433 -0.6048305 5.3314857 1.208368 1.3219831 -8.189498 1.6248876 5.1447935 1.8345342 1.7319167 3.1906939 5.744214 5.094412 -3.1629045 -1.1820474 0.3572814 4.8717017 -1.0856522 -3.7728481 -3.4475212 2.9892201 -2.4493895 0.7197433 -5.0633063 -1.029349 -5.1980515 2.9200673 3.4064662 -3.2314553 1.8308989 3.4247186 3.123104 -2.6743948 -2.6714544 1.6712488 -3.89038 -3.8406074 -6.757971 -0.39864945 2.727705 2.16042 -1.8782158 -1.1916945 -1.6737723 2.980537 -0.7553134 0.7130686 -1.8263354 -2.1443753 -1.2593997 4.65812 -0.503077 2.2274594 0.16383073 2.162959 -3.575165 0.037735388 3.9278264 -0.9586099 -4.2522373 1.3157945 0.46585268 1.2122395 4.3491735 3.7045245 3.514706 -4.1119375 -0.5812322 0.8616475 4.637251 -1.2941746 1.7562226 3.0764618 2.7408094 -0.1549399 3.3289351 4.4788575 1.6804404 1.795636 2.6743228 -1.7263566 0.67521507 3.04534 0.78755474 -0.2566117 -2.131747 -3.698401 2.7634466 0.78466237 0.90672827 -3.9801967 0.27516544 2.6646183 3.9179516 -0.7176454 -2.4665353 -0.70228136 -1.1692888 -2.963747 -0.9252541 -0.1287755 -0.791255 2.8107328 -0.81818515 -1.4181142 3.7525394 -2.7309194 2.2877073 3.2771323 0.7644046 -0.050672133 -0.634617 -6.268544 -2.086252 -1.263712 -3.1160963 0.13064268 -4.7874126 -0.7185825 1.291684 3.1472542 -1.1283747 -2.1112459 0.7542623 2.3814619 0.7571014 0.90398073 0.42839044 3.581985 3.1564991 -2.3757176 1.0888364 -1.6463788 -5.1770015 1.210141 -3.8032055 -1.1799355 -6.2236576 -2.2701564 0.91120505 -0.58615744 3.4895914 0.3420117 -1.5179919 -0.16566928 -1.6458818 6.955141 1.3958771 -4.1899257 -1.5649393 1.7472684 -2.009882 -4.3536673 -9.780246 -1.4375427 -2.5840557 0.51389325 -0.3841492 -5.478066 -6.0312757 -0.98146677 5.1341357 2.547968 1.9237665 -0.19465315 5.8453097 2.863245 -2.8289888 -7.273355 1.3975885 -2.6242895 -0.71326715 4.187465	Selina-4(15),7(11)-diene is a bicyclic sesquiterpene that is 1-methylidenedecahydronaphthalene carrying additional methyl and isopropylidene substituents at positions 4a and 7 respectively. It has a role as a plant metabolite. It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin. It derives from a hydride of a eudesmane.
5761	0.3150128 4.412755 -2.4376118 -0.6146845 1.231576 -5.7345 -6.7351065 1.7021079 -3.9336298 3.8321002 3.1570601 -4.2421336 1.886778 6.5514975 2.9920044 -2.2990484 4.9593105 1.8394575 -7.1199813 6.919663 -4.998433 -2.733909 -3.604513 -5.662746 -1.7466798 0.36708742 -1.2617375 7.051524 -2.160553 -5.5946617 0.11627783 -1.5864283 -0.16395885 4.4860826 4.7136464 2.4140086 1.1632706 5.2344537 -0.94166243 0.78276825 -0.6671654 0.93072104 1.7488229 -2.9330258 0.51133215 -2.6401627 4.765076 -3.283853 0.7098352 3.960976 6.053438 -3.1241155 3.995583 2.8447604 -1.2309827 -1.6798679 -0.9787351 -4.0743055 -5.1794276 -1.042723 -2.0236216 -1.3982748 -1.0770952 5.7699714 -1.303745 2.0518365 -2.4889326 0.9582798 -1.4906337 2.0152047 -1.4159224 2.378255 -3.0042658 -1.1819663 -0.43987724 -2.424507 -4.583355 5.763087 7.441545 7.692497 0.40111038 0.42261112 0.35308266 6.4101877 -0.003650628 -2.3915296 4.8869457 -3.5440226 8.712578 -4.17892 -0.03470385 0.62637925 -2.1319191 0.8550337 -1.713404 3.7363045 -2.5544064 0.31378883 -2.021017 0.13450935 -1.8874905 -5.75379 -6.00416 -0.37578428 4.573573 1.8968068 2.2651045 -5.6697364 -4.15158 5.2385435 -1.7634314 -3.462773 -4.3760667 -2.7690234 8.570329 -5.245597 3.5815678 5.7491546 4.1229324 6.4199767 3.745554 -0.80662596 -3.8624928 0.29557872 8.923759 -9.229951 9.066755 5.1042876 0.6203445 5.7576027 9.270098 -1.0330446 -10.496885 6.555277 9.989196 4.302944 1.5690947 -2.8637018 4.326256 8.619621 -4.664539 0.019616038 -0.79953754 2.918301 6.614939 -4.46526 -2.1754348 2.9137392 -5.934187 3.9235437 4.2181697 -2.4409695 -11.156122 1.9799345 -1.1474327 -4.2624345 5.5118737 0.30281615 3.7799346 -6.5119677 -5.1931047 1.5716667 -6.9616323 -3.308362 3.161263 -5.0294943 8.421093 5.55387 -4.8306084 -2.0359857 -1.1244451 2.5214577 5.6512723 0.6519589 1.4485185 -3.56746 2.6441255 5.460978 -5.9386954 -0.57055056 6.9908705 1.4762584 -5.0584483 -1.5725592 5.8427353 -4.4298415 -6.4418406 5.215235 -2.3158374 2.1153724 6.9716463 0.26965117 -0.7286092 -0.08152832 -3.1652837 -0.51803136 4.04909 -0.4202688 0.34891364 2.2488656 5.306231 -9.155145 1.9795505 1.277413 1.0465891 2.81689 2.7479882 -0.56202877 2.1836495 5.0272717 -1.8842916 6.801504 4.1402016 -0.24630047 6.085913 3.0981889 -1.6751236 -0.037149906 -3.86692 -3.4417684 1.9323913 -6.926342 -3.6094222 -1.9341075 -7.5116854 -1.1184881 2.0560122 -3.6378903 1.5746683 -2.675812 1.3922086 4.2989783 2.7025306 -2.8104076 1.2906924 2.4875166 -0.19070756 0.16770788 -0.11077377 -0.4186095 -0.5839237 -5.1963654 -3.3182752 0.40905783 -1.8264781 -4.36762 3.7897255 1.7334013 -4.454743 0.6885368 3.7971115 4.3296876 3.047471 -0.020811945 -3.0476034 -0.78576386 4.931763 -6.7195582 1.8630905 -4.24069 -1.338834 -1.177171 -7.4217606 -1.5595632 -6.3635097 -0.3257714 1.0736248 0.0887928 4.3142715 4.423303 1.5306947 -3.876135 0.34869447 8.882376 9.155669 -5.278513 2.1574783 2.5120206 -0.55713254 -4.58169 -8.62861 -5.1222973 -4.961391 5.7367177 3.2378001 -4.7638016 2.1779022 -0.524531 5.049973 0.7600292 2.2759967 1.1740834 9.255854 -3.030222 1.0018442 -7.1113286 2.9480171 0.38343555 2.28388 5.50197	Lysergic acid diethylamide is an ergoline alkaloid arising from formal condensation of lysergic acid with diethylamine. It has a role as a hallucinogen, a serotonergic agonist and a dopamine agonist. It is an ergoline alkaloid, an organic heterotetracyclic compound and a monocarboxylic acid amide. It derives from a lysergamide.
53262365	9.14703 21.270138 7.07602 -11.287893 8.311994 -26.004036 -5.1001596 18.98344 2.1546125 14.573782 18.765663 -18.550037 -2.265344 5.15279 4.3185616 -12.6114025 2.9446392 1.7221377 -34.659435 11.22337 -24.88382 -20.42965 -17.461935 -23.092249 -17.65347 11.4670315 4.6340294 20.543774 -11.241306 -17.553822 -0.27493703 -5.3888783 0.90363747 18.251898 21.612112 11.245752 0.73647594 26.116821 -2.2890983 9.353101 -15.5052805 -5.424378 -4.1054273 -8.637177 -22.329477 1.0312043 6.506066 1.4996433 -3.9217072 11.496498 25.606325 1.336643 16.295681 12.654039 20.76435 -9.683468 5.0434566 -2.575211 -8.788009 -13.474949 4.9937983 -18.357153 10.558451 19.372683 1.3228025 -0.52326465 7.451141 0.20124084 6.1639085 1.1059685 0.11118224 6.057086 -21.45577 10.937524 -3.5292816 2.9015129 -17.914661 10.019806 6.629983 6.5588236 -12.878998 -11.928359 -0.9448664 10.757343 4.1124163 -3.7883964 15.386538 10.455006 22.224169 -10.59252 -2.7452683 3.096691 8.343615 1.963675 -7.062471 0.6079546 14.979535 -2.02902 8.418886 7.807939 12.850767 11.503998 -13.097868 -2.4223993 -7.365951 -0.4326581 1.13634 -0.12763658 9.173852 26.352352 -21.099957 -1.8233271 -16.067253 -2.8867364 16.421928 -0.63809574 -3.3567493 2.3308678 17.329416 17.279444 25.164322 -0.451743 -29.168896 -1.2773155 12.720204 -29.53538 31.407862 21.642763 -1.6420611 22.683453 19.379864 -3.933953 -19.21941 20.32995 27.16071 -0.3689304 10.144345 1.4416976 33.128193 13.255317 -5.068178 -6.0284495 3.6639585 19.118979 32.482548 -29.649685 -6.348339 31.26324 -25.362356 3.897594 16.44698 1.4261959 -25.70782 3.1807687 -8.444297 6.8139935 21.248287 25.760006 29.19562 -10.010704 -17.917582 3.7885451 -22.986115 -15.140914 13.414547 -11.316044 29.808306 15.84428 -20.312653 3.2432313 8.89243 17.605541 10.097431 -6.8631153 -0.12233509 -7.122758 30.416172 12.854442 -6.2247734 -14.637086 2.4520345 0.21721321 -9.825438 -2.440551 15.352004 3.031865 -4.4580345 -2.1823416 7.594263 5.314346 15.499596 20.21119 -0.43613994 -2.729639 -8.174784 5.24811 2.675459 0.36857623 -0.23696057 -1.0495884 -12.967262 -11.640585 12.742356 19.162987 4.1817164 -0.7779336 3.1871169 -2.7578268 13.528382 13.999388 0.50360495 2.0143 2.8935657 -1.1836746 -1.7134935 9.989795 -8.659518 6.150405 17.440578 -2.9677563 -4.440303 -4.8726463 -10.749106 9.6345415 -26.941433 -9.613158 -6.7964635 0.24759562 -3.1152322 2.6714942 -1.8541065 14.32615 -8.60617 -9.41991 3.1434577 1.5906346 24.565475 -4.3990345 -4.073917 -3.698207 7.298837 -1.9859215 1.1605878 -8.9370575 16.097036 1.3178915 4.263835 -7.635066 -5.9806023 2.7995682 17.221554 7.442733 5.2536445 1.762995 -2.5973175 6.3489804 8.4462 -22.99787 -8.498219 -5.9370427 0.2599796 -11.260249 -2.3334172 -6.275862 10.597211 -3.5085256 5.604382 -0.47661322 14.582014 -7.908726 -2.4517925 3.7090182 14.12428 0.64668417 23.146597 10.491199 -3.0412576 -16.145746 4.824316 0.86602503 -0.6606372 -8.083386 -10.476314 -0.63757205 18.777664 -6.2921295 0.5538006 -7.780822 10.798897 -2.4738412 21.091686 2.4072134 18.08204 -7.311666 5.6064916 -22.407433 -0.3321696 8.88518 8.29705 11.016421	(S)-3-hydroxypalmitoyl-CoA(4-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypalmitoyl-CoA; principal microspecies at pH 7.3. It is a conjugate base of a (S)-3-hydroxypalmitoyl-CoA.
24465	0.68577456 0.9759769 0.21723257 -0.09037034 -2.0469906 -0.592732 0.37177828 1.2578276 -0.051582552 1.338298 2.0370288 -0.8053676 0.40748182 -0.19551615 0.04737509 -1.779182 -0.26436105 -0.44231468 -1.6189154 0.5538363 -2.0256126 -1.0270187 -1.6620648 0.09573594 -1.3721993 0.069711484 -0.5273914 0.11948881 -0.6757844 -1.531493 -1.379449 -1.0019226 0.51661634 1.1519531 0.9113853 0.5133368 -0.15645853 0.12814695 0.76647335 1.3566215 -1.0919728 -1.0715646 0.14109796 -0.14469074 -0.09819478 1.4893427 1.5186179 -1.2847613 -2.4522676 -1.6480359 2.3519592 -0.5800272 1.297061 1.4845929 1.0410941 1.0708637 -0.3472377 -0.58970964 -1.1034021 0.21493255 1.4481771 -0.26560858 -0.5161349 -0.46710572 -0.6998757 0.83024454 1.3379098 0.838596 -0.113395944 -0.37598658 0.54981416 -0.26313677 -1.3444064 -0.70435584 -0.55087113 -0.97896874 -0.46755946 -0.53066874 1.300925 0.78419256 -0.4243272 -1.5698137 -0.78944385 0.39123037 -0.42557213 -0.8850183 0.2334868 1.3788074 0.52454543 0.65750754 -0.10876506 0.12824777 -0.7690616 -0.054575406 -1.4989258 0.8577186 2.117557 -0.85580194 -0.43514132 -0.019178601 0.9882407 -0.3485255 -1.2151122 0.12730314 -0.49835053 -0.58316326 0.18444064 -0.0051650703 0.5341812 0.6714103 -1.3541018 0.22460492 0.63455313 0.11943716 0.7711108 1.4765718 -0.3900709 -1.8972267 0.8169211 0.3490289 1.1479648 -1.190869 -1.737952 -0.63664705 -0.3704938 -0.43748036 1.1236247 0.6821074 0.5348372 0.35125446 0.39353156 -0.28350055 -1.0812557 -0.031241179 0.80813795 0.1764398 2.313405 -0.72591543 1.3061267 0.24933745 0.49878564 0.26214015 0.1723246 0.9813612 1.4936872 -0.36955196 -0.8345601 1.8578787 0.87011445 -0.94720286 0.28093484 -0.1491935 -1.2152145 -1.0298643 0.7005098 0.21228276 0.95477754 -0.2399667 -0.3715425 0.6670932 -0.027091503 0.65822405 -1.1950922 0.62288916 0.6080319 -2.2687106 1.5664232 0.80419767 -1.8095697 0.16008452 0.6821406 0.14189424 0.47301996 -0.33630803 0.62567365 -0.3686327 1.2820158 0.9224543 1.6266166 -0.31056535 -0.30232084 0.58357054 -0.9004153 -0.593292 -0.8012543 0.21100588 -1.335434 1.0380778 1.2447357 0.04412014 1.3996301 1.9098558 0.40811953 0.44417042 -1.249471 0.2794504 1.4828002 -0.49405193 0.028671946 -0.232435 -1.3135289 -1.0883173 1.4191124 2.341167 -0.07375404 0.3061779 0.5944214 -0.08020371 1.3324181 1.1933084 -1.0067422 1.0263147 0.27536008 0.41417035 1.1921318 -1.1867579 -0.583033 0.21211073 0.51874495 1.0441066 0.71889865 -1.6776011 -0.5961633 1.1452134 -1.1596566 -1.3118974 0.92637175 -1.2709965 0.15557021 -0.47336906 0.09981292 1.536727 0.68017983 0.9039085 0.86811906 -0.18659748 -0.15217811 -0.21969125 0.6285257 -0.22367376 0.8191317 -1.5831065 -1.6061978 0.19894198 0.03298299 -0.51159936 1.3533092 1.1225017 -1.2346902 -0.16145688 0.5237071 0.2116005 1.1011624 1.1569625 -0.2620496 0.21482986 0.076802246 -0.7609143 0.8694093 -0.5443491 0.81042415 0.18961456 -0.05270345 0.4355791 -0.043956846 -0.8810344 -0.092262276 0.49142492 1.6247613 0.36558944 0.6842199 0.85955095 1.1584779 1.576919 1.3140495 -0.46252483 2.0797403 0.42234406 -0.42008153 -0.048128247 0.0026819557 -1.2029501 -1.7871382 0.27145714 2.201216 -1.3948904 -0.7096808 0.1816411 0.3205529 1.2076656 2.8923886 -0.47900543 0.8783911 -1.2417617 0.5895451 -0.4987073 -0.5907443 1.1248403 1.3445246 -0.72182244	Tungstate is a divalent inorganic anion obtained by removal of both protons from tungstic acid. It is a divalent inorganic anion and a tungsten oxoanion. It is a conjugate base of a hydrogentungstate.
125132	-2.0159323 2.8760877 7.154883 -4.5822954 -2.280675 -3.8820245 0.1761863 1.5116502 -1.6499416 9.408848 4.7727227 -2.6964586 -0.7055899 0.6751391 2.3355875 -3.0963705 6.0792227 -1.5967104 -11.968256 3.9812403 -5.48685 -6.322995 -4.5471525 -9.155465 -5.023267 4.347598 4.2267113 6.5921493 -3.8101618 -3.4243145 0.32782558 -2.6589184 1.8305871 6.9682693 5.460594 5.0974526 0.4479632 8.209841 -1.7380966 4.6890545 -4.9436016 -6.263321 0.73778224 -0.76310056 -3.8591673 2.5866077 2.839244 2.8723912 -2.9855936 8.450009 2.4576137 2.636784 5.271057 -0.0583622 4.101742 4.3885593 1.3540864 5.1917567 -0.15320575 -5.730389 2.2806907 -5.1087604 5.4961743 3.914572 2.0654542 -3.522977 2.141147 -0.7449965 -0.18495661 -1.2852057 0.3806889 4.4806666 -5.5538545 3.3056896 -1.771157 -0.36175305 0.6823168 3.2463841 0.36671093 -1.3875512 -3.5792181 -1.7393386 -0.17383645 0.74377453 4.5114117 -0.39682728 4.3099856 5.4459567 6.9120684 0.7775262 0.54432577 -0.78470016 2.0511036 1.2681961 1.6839136 -0.19429648 1.8001578 3.4390354 -0.41593796 5.305524 5.8591604 5.050485 -2.92453 -0.34721833 -0.68977886 0.85376334 -1.3621645 9.577589 5.279706 8.219781 -5.5078406 -0.89172465 -3.7054927 -5.172246 3.0296457 -1.7243304 -3.1551695 0.5671583 -2.0142436 6.1494737 4.174726 1.5850443 -7.437297 -1.3425089 -0.80893815 -6.319419 4.5916605 3.77599 -1.6489193 8.9591675 3.0803957 -3.0006852 -5.297423 5.2594185 5.4390764 0.510408 0.7107735 1.1848528 12.961945 0.64320767 -10.53157 0.4520477 6.3438005 6.4813867 10.765466 -11.511156 -5.8787804 9.158608 -8.218154 4.6968813 3.0351958 -2.9436169 -2.4656808 4.391859 -4.4788213 4.42229 7.6191607 6.9024515 9.526794 0.010276899 -3.6575136 -1.1355321 -6.9371586 -3.9342728 3.6099305 2.0299234 10.206064 5.1229663 -2.7276082 1.85311 2.874348 4.8348255 2.024252 -3.7799964 -0.065061696 -2.621488 11.169281 6.7929363 -8.066778 -5.1370444 -0.005682081 -3.6005101 -1.6518912 3.6394815 2.6370401 0.52519274 2.7872143 0.84431577 2.2801428 -0.116692424 3.1786427 5.4175634 -0.9131477 2.4704518 1.6132694 7.219208 2.3093727 -0.23970428 2.7088695 0.5985441 -2.342012 -2.6640985 5.5356164 6.7707124 -1.6381671 -5.1254897 -2.2828207 -0.23243839 -0.09982316 2.0892415 2.3893309 3.5277712 0.6038035 -3.0014968 1.5343363 2.719147 -6.614631 4.9541793 6.1200485 0.20824285 1.1088107 0.5102236 -2.4129152 5.39337 -8.797692 -4.951674 -2.305501 5.7990856 2.6302562 1.9502754 -1.3525287 2.739306 -2.7060387 -0.7204857 -0.9467734 -0.2908563 4.609596 1.0989946 -5.1013155 -1.3566818 2.6974792 0.770736 2.0981264 -3.6816556 5.4080076 3.7847223 -0.45985353 -2.8048143 -3.4537346 5.5783057 6.017341 6.4648156 3.6385665 4.714412 -1.612991 -4.785275 2.5338988 -7.3574176 -2.8317976 0.13654223 -1.7449204 -4.0898027 0.031128965 -2.5605102 3.84962 -3.5569167 7.8030033 1.6515534 7.0810323 -3.6931746 -1.0741255 2.1905577 -1.1915472 0.33483693 9.156557 5.2882137 -3.4553325 -0.7674821 1.6949456 1.7699394 -2.8961754 -1.0841504 -5.814482 -3.1708894 10.26748 -3.3510482 -2.7307496 2.0946448 8.054261 5.171362 6.567373 -2.2386756 7.8337603 -2.3302202 0.3621214 -7.4600835 0.39102948 5.399855 9.683984 1.3479679	Bis-tris propane is a water-soluble buffer substance used for the preparation of the biochemical and biological buffer solutions; pKa = 6.8 at 20 ℃. It has a role as a buffer. It derives from a member of tris.
71668360	3.887966 14.070596 4.8891573 -9.952286 3.3387973 -19.051632 -2.6455345 8.674812 -0.45015353 6.198483 8.577907 -14.130127 -2.6251605 -0.27412966 -1.1481136 -5.620674 2.2687721 5.2048173 -25.932207 5.3339496 -11.714389 -12.164358 -3.4297717 -19.753582 -9.519165 11.477715 1.3798141 14.936432 -7.9263983 -10.920507 1.8130429 -7.1371136 -0.6711626 13.136128 19.275434 7.60612 -7.9655766 24.36427 -1.3768351 10.064414 -10.937706 -10.07642 -3.7393155 -6.640097 -18.376951 -0.05326435 -3.3465266 8.45128 -2.101823 18.72299 16.323355 4.584799 12.56484 8.150183 16.11638 -10.546226 0.70829964 1.517702 -3.5216203 -6.0667024 -0.1529989 -20.022474 4.0004206 22.252943 4.421879 1.7547523 1.2655824 -0.18234265 6.569611 -5.1059823 -0.09328471 1.3064238 -13.783042 11.879429 -2.6959388 -1.5456762 -11.249604 14.830067 2.0458717 4.447739 -12.984679 -7.656097 -2.4397748 10.838162 4.336154 -0.6915382 11.74623 7.451484 21.633362 -11.4236355 3.6075935 7.2975445 8.2926445 -0.06733945 -0.26242405 -2.5054069 10.862215 -0.47386384 10.553598 8.153999 13.666798 7.5525465 -14.222498 -1.885101 -9.605313 7.2626004 3.477048 2.0290854 5.59571 16.27184 -10.802714 8.896192 -9.983944 -2.358954 8.930117 -3.9361193 -4.575405 7.635052 14.384098 15.18898 21.363392 5.4740295 -18.303337 -3.399159 7.9778705 -29.648386 19.408674 20.768923 -3.018829 15.43323 16.821676 -6.4974403 -12.105219 13.989504 23.15545 -1.2289237 10.393041 3.1453245 27.114897 7.4764185 -12.732856 1.4493783 0.5946832 7.715275 27.565691 -25.120258 -10.53882 24.128777 -18.431168 4.3337092 11.818144 2.9700198 -16.409006 4.981294 -8.213492 8.976737 20.153006 21.273048 31.531008 -5.3371716 -23.79071 4.1796474 -14.5428095 -10.824785 12.974038 -1.3141589 24.785921 16.42229 -14.011815 10.184702 12.739463 19.61007 1.5974673 1.0703238 -4.7440267 -0.8410566 26.41317 12.871813 -17.921844 -17.681301 -2.9707932 2.1544394 -12.142101 2.5196388 11.46346 4.423598 0.54222965 -2.2480469 8.288495 11.013838 7.0729146 23.2838 -0.63519657 0.79041463 -1.0008696 4.757009 4.027077 11.301489 5.397298 2.5845833 -11.64056 -2.71833 8.927827 12.204971 5.991068 -8.592418 0.79123956 2.0465815 1.91694 8.516322 -5.075734 -2.154859 3.8059242 -13.03165 -2.6766768 3.1387544 -11.861687 -1.1041796 18.716675 -7.433525 -7.104756 5.935313 -8.847448 12.372684 -27.896387 -2.7186506 -11.849112 2.426955 -7.0166163 10.169622 3.145509 5.8443336 -8.4890785 -6.8194942 -0.120557785 2.0685956 24.591938 -0.39308083 -12.015898 -0.9721154 -2.9928079 -4.2574315 4.087377 -4.5526776 10.321816 4.178811 3.091715 -6.7053995 -5.3247843 8.749706 10.255339 -0.6194132 -5.1256194 4.3509007 6.5250654 1.5115597 7.640055 -19.188934 -12.018101 -2.5973566 -0.5377194 -10.518333 1.2398688 -7.004732 11.782867 -2.1311986 3.6309435 -8.005959 14.391377 -6.445386 -7.4121523 -3.7915928 4.2672625 1.9248548 10.353398 24.872925 -8.043798 -13.720705 13.820561 -2.5124662 -4.199901 -5.2312074 -5.682452 -4.3228197 17.222885 1.5240119 1.5699917 -7.3464546 12.873215 7.8027773 14.132171 -0.4344628 18.270021 -2.176434 7.461364 -18.124756 5.7101607 -2.5784845 10.850757 10.273803	1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl substituent is specified as lauroyl (dodecanoyl). It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a dodecanoate ester. It is a conjugate acid of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
8853	-0.28787643 -1.8098577 -3.2911415 2.5717854 -3.9407945 3.329147 2.5681937 -6.261051 -3.743967 3.5901668 0.920379 -0.15033856 3.5310273 7.9697924 0.3138422 -5.6974697 3.1400099 1.1293808 -10.371823 7.806589 -1.3790276 -0.4662084 -0.7534037 1.4379715 -10.064318 -0.1856994 -7.598914 2.525942 0.9386901 -8.765394 -0.90323496 2.3107607 -0.30068147 12.336845 7.339978 -2.8199642 1.485388 9.948737 1.3143864 -2.1371021 -0.48986623 2.399841 -0.77520406 -3.5194497 -7.2770042 -2.1578689 3.7555559 -5.341411 -2.159595 -4.269339 8.018796 -3.7186637 3.8601336 1.3403748 4.356827 5.3928685 0.5214403 -1.1212157 -3.4225748 -6.52779 5.0437713 -6.001613 3.6626844 14.168595 -0.23991439 1.5627615 1.3469951 0.21255678 3.0375369 -4.3381658 -4.753479 3.3661554 -11.808759 0.79331994 -1.8894356 1.1854815 -1.9042494 1.4258004 2.543583 -1.0495684 1.3372082 1.0032145 -0.9828936 8.210842 0.11175789 -0.6552218 6.5086536 0.98319215 8.363023 -0.12745942 -6.7870884 -3.454661 0.20112675 -2.4565177 -5.6119432 3.1805747 7.5470114 -0.69572234 6.954748 2.960806 7.8934913 -1.4768406 4.077566 -0.5034224 -5.088707 5.3952928 7.0310335 -1.8371075 0.20697436 15.897324 -6.4940023 6.8130794 -10.025365 -5.114548 -1.5056423 5.5804305 -1.8545742 0.34625375 -1.1975404 0.6771909 5.1538053 -4.876719 -0.28148866 3.6576376 1.621619 -14.684027 9.990058 5.8946104 3.1786776 11.253303 4.399733 -9.922811 -5.724308 3.1709619 3.1237087 -0.6867336 3.2894318 0.39190412 2.694885 -4.4151917 -2.3702667 9.13043 3.4372382 -2.4841008 6.611928 -6.443251 -5.3374906 7.5921803 -5.3060565 -1.3466249 -4.014088 -6.2861495 -1.176131 6.515333 -6.695225 -0.6168112 -4.4407406 7.5042486 6.5346103 -1.2274432 2.2346315 -0.47171846 -5.3713794 3.283483 1.4547913 -0.9058752 7.5740767 9.159623 -2.8233151 1.7974132 8.399615 7.971892 2.231461 4.7919087 4.297293 -6.348482 11.727441 0.75063014 -4.4306493 -2.5789318 0.99083465 2.5435457 4.0181613 -2.3931904 3.2947128 3.2304904 -12.491299 7.6960382 3.7285004 1.7648976 11.7291765 3.0699167 -2.688354 -7.7831435 7.8813496 -2.915343 1.2737548 0.79014856 3.6843362 2.8745654 -0.8360143 5.526862 1.3028343 1.3765224 -0.5412614 -3.597815 -0.4861118 -0.9854809 3.5328124 3.1738222 -3.012133 4.5463433 5.4910355 3.2095003 7.2815266 6.667843 -4.950563 10.42298 -0.8825294 4.4367604 1.478562 -7.519841 0.42549598 -5.8519187 -10.214758 -3.6695566 1.4704436 -1.6103214 3.284597 0.7307691 7.914565 11.757594 -1.6386126 -6.5118613 5.877219 8.25812 -2.3949845 2.0633838 -5.149493 -1.8578163 8.5040045 0.45587438 -0.50573397 2.0224793 -7.0979443 -4.351055 4.5249333 -3.3061273 -9.756397 -1.9286662 -2.4604461 2.6339986 10.019829 5.4584503 -0.776461 4.883486 2.2477362 -0.22280145 -0.3153998 -6.907356 -1.410801 2.662099 -7.659822 -0.025766782 4.8799753 -4.0757127 0.2593267 0.881486 2.8623984 -0.35163644 -3.562464 -0.9295327 8.840699 0.68714195 5.3299646 -7.5098085 -0.9281332 6.990217 -2.9121132 -4.8068023 -1.2220908 -0.17276007 -9.328949 5.7727118 2.9176443 4.4415708 1.7879741 -1.2387832 -4.8319397 1.8794777 9.294625 -1.8314672 6.486566 -5.7337527 1.9270844 -7.265549 -5.8153954 11.74146 4.4549007 -2.887739	Dodecamethylpentasiloxane is an organosiloxane that is pentasiloxane in which all the hydrogens have been replaced by methyl groups. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
56927804	-1.1160728 3.5058277 0.24492076 -5.780831 -0.29313973 -6.480254 -4.2870584 1.9386177 -4.525688 4.659898 5.747966 -5.9155235 1.4949936 -2.1774824 1.0821526 -3.6358664 1.9294528 -1.9018242 -9.539314 4.7166805 -5.1457324 -4.184569 -2.884763 -7.3075523 -2.5713038 0.28430736 2.9582558 5.3662224 -5.198472 -7.547961 -0.60230327 -2.9679325 -0.45757866 5.4022093 2.0968688 5.0164304 -1.119457 6.042345 0.55096847 5.907832 -2.7161734 1.2911625 -1.8172522 -0.93789697 -3.8782592 -3.825353 3.149617 -1.6704521 -2.623056 5.868225 7.44065 2.0190296 3.8726158 3.7831717 4.8783746 -1.059798 0.26425135 -0.7618837 -2.517496 -1.6184057 1.3211547 -4.965973 3.602711 5.1368303 -2.0557022 2.9172945 3.6509051 0.62993795 1.2714424 2.9130497 0.029782385 2.8640575 -6.7169213 1.9144768 -3.6694055 -1.2726277 -6.3592796 2.3164756 2.0148997 5.6747947 -5.3570385 -4.76723 -1.6699381 4.8746505 2.7594194 -2.4496222 1.1945752 2.6223536 8.462211 -0.46662837 -1.679666 -0.2915841 -0.07345007 5.0688767 0.45775807 0.6009078 2.276567 -1.0517874 -0.31805283 1.4961985 1.2639332 0.27813762 -5.1347237 -3.478399 1.569726 -0.53990006 -0.14780135 -2.5488145 0.5146411 5.686862 -4.4573364 -2.4506822 -7.5481586 0.03567545 3.2571645 -2.32911 0.4063517 3.384827 1.149492 4.4211316 3.8510137 -1.6699882 -2.7639005 -1.7996076 5.4457107 -7.7413616 8.059838 6.854951 0.6534784 6.0538187 7.5434694 0.66526765 -5.68006 9.199927 5.063934 -1.7752817 -2.3697474 -1.9205203 7.8841887 2.8485422 -3.1788707 -2.3307467 -0.38180342 4.3862123 10.22343 -9.384823 -0.96633905 5.411597 -7.253678 0.7100613 3.634637 -0.9912888 -4.3052716 3.3449357 0.085616075 0.095431834 5.5410123 3.754164 7.274911 -4.771834 -9.016919 -1.2366831 -4.781168 -3.7832167 6.133356 -4.096794 11.268836 6.054683 -6.7155066 -0.6820281 0.21613519 4.2072825 3.5083022 1.4962345 -0.8549088 -2.8311 9.851969 8.490947 -7.97591 -8.125375 4.7453175 -0.33584487 -3.7130709 1.7497064 3.3963947 1.9710823 -3.0892227 1.730723 2.0971553 3.0068393 5.1167035 2.2169967 1.3776987 -0.9134389 -3.1105087 -0.12645316 4.568784 1.9322106 1.2801346 -0.9645545 -4.2397766 -5.879015 2.3220837 7.059749 -0.8446404 -2.3519497 2.4036715 2.0021756 3.8451924 4.333211 -0.9860581 1.1497562 2.9364617 -2.3482668 2.67033 4.509372 -6.1162977 1.4642154 2.5722125 -1.330792 1.0151823 -0.07504176 -4.113663 1.189465 -9.161391 2.132488 2.4348512 1.643132 -3.3707168 1.3790748 1.4480658 3.5170107 -3.881019 -2.956379 -0.37337878 1.9550217 0.52789503 -0.01952108 -2.3374867 -0.22266327 4.1743665 -1.3360441 0.52584946 -1.4579836 1.3147542 -2.5943463 2.4044795 -2.169411 -4.0244346 4.2112675 5.224844 3.4078686 2.0679166 0.10753966 -3.3111382 -0.083435744 3.8828704 -3.9572532 0.4970522 -2.7318869 0.67969894 -5.2439137 -3.3770547 -0.8773089 -0.9979719 -0.62075055 -0.972178 4.240143 4.8952775 0.41132274 -1.2937635 -2.5022192 2.8622813 4.4784455 7.329834 -3.7087777 -0.64831305 1.4873525 0.2808271 0.7283264 -7.60165 -1.2767209 -3.9862938 3.7042506 7.142766 -1.2243538 3.630096 0.35505646 4.562501 0.15487546 7.604671 -0.7445718 6.110764 -2.5859432 0.9834758 -6.623639 0.69193876 1.7623279 3.130841 4.776647	N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-serinamide is a monocarboxylic acid amide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is a member of furans, an oxime O-ether, a monocarboxylic acid amide and a L-serine derivative.
49791979	0.075403765 1.3445339 1.2165067 -2.2694085 -1.5431075 -3.8836653 -0.31979024 2.2270582 -1.9395638 2.5905128 3.6375232 -2.976335 0.31083587 -0.7082819 -1.34078 -2.0366461 -1.3357546 1.1260672 -2.4906065 0.28461596 -3.7643106 -2.8530536 -2.975113 -3.1311882 -1.0917817 2.0818713 1.5444874 2.3549998 -0.6440932 -2.698343 -1.0088023 -3.547728 -0.30673414 2.2402117 3.5348163 2.2689981 0.012683935 2.008148 0.41103238 3.586717 -0.97728753 -3.9975643 -0.22574963 -0.080196254 -2.5525167 2.5203378 0.84329295 0.48795107 -2.206214 1.878978 4.007546 -0.011386074 2.4030435 1.269874 1.5506698 -0.7640581 0.44677764 -0.9519806 -1.2000514 0.2075687 0.1371381 -1.1191716 0.7101381 1.9708953 -1.5300431 2.0308018 1.2809123 -0.25019032 2.055051 -1.7116729 1.1648034 1.7523801 -1.8854482 -0.18950744 -2.2728102 0.30752453 -1.9123721 0.24129766 -0.061601758 2.5665524 -2.5451202 -2.255008 0.15417531 1.35219 0.76277363 -1.8303599 0.86030626 2.1239362 -0.1024573 1.2710825 -0.1637299 1.853841 0.36320454 0.084552765 -2.493897 0.51686776 0.15773086 -0.5954665 -0.7995341 -0.702657 1.2543055 0.8603586 -2.172938 -1.8580528 -1.619345 -0.43421873 -0.26513684 -0.89293677 0.5591715 1.0935885 -2.0522213 -1.7687286 -2.7823648 0.37518322 1.448874 -0.42231113 0.7612063 0.6412299 2.4349492 2.0802674 3.2951834 0.0791136 -1.4270682 -1.1143754 0.19430478 -3.6401913 3.4035966 4.1440973 -0.783783 -0.22365104 3.585374 -0.36710677 -2.3919704 0.84335834 1.1852633 -0.14514968 1.1182874 -0.9423802 4.829917 -0.21136326 -0.6101604 -0.3522098 1.6046457 3.9709103 3.0097191 -2.700783 0.6225803 2.3914976 -1.5846009 0.15803593 -0.07411006 0.92572546 -4.1487308 -1.0597274 1.3352627 0.032821767 2.7401295 0.93366456 2.4093423 0.089053154 -3.6514196 2.6920502 -0.013056818 -2.9023223 1.2982101 -3.3332827 1.6529185 1.5847862 -3.0516558 1.7901808 0.22004971 2.7753212 -0.15278187 -0.844555 0.33169758 -1.2702651 3.6925273 1.2904779 -1.4116952 -4.6899424 2.8805683 0.5120474 -2.0179183 0.5559799 1.2126837 -0.52882296 -2.053728 0.35681975 1.6961739 1.852607 2.5260575 5.068252 0.094258994 -1.1241034 -2.929828 1.5548675 0.66677934 1.3357143 1.2199264 0.35816336 -3.34194 0.08785495 1.1940432 1.4862574 0.20015556 -0.26364836 1.4068199 0.68550503 1.7218312 1.5985379 -0.9808974 0.28228956 0.13028283 -1.649147 0.93399847 -1.3141009 -1.4529381 -1.0170869 1.7280623 -0.43329018 -0.18245575 2.8343549 -1.5834414 1.2176273 -3.9743185 0.19357766 -1.3154902 -0.46742818 -2.8256874 2.340489 -0.8448347 1.611872 -1.7331988 -0.91858494 2.3759968 -0.9151033 2.3979313 -1.6617086 -0.1848292 0.08707428 0.8420421 0.29664397 -0.5941087 -1.324476 0.80214596 -1.0336032 -1.6880527 1.7745512 -2.8074183 2.6418104 2.7346287 1.0008066 0.4095618 2.7686107 -0.2540719 -0.7028114 2.7193835 -3.8086808 1.3484293 -0.010631412 0.93187875 -1.7457861 0.3796787 -1.2284503 0.47426093 1.6793613 2.3830137 0.25988963 4.198149 -0.38156703 -1.6613479 0.042626172 1.1214805 1.9772519 2.564037 0.5528764 1.512829 0.20044497 -0.8459424 -1.8477902 -2.557782 -0.029296935 -2.8279328 -0.6255002 3.3392107 0.010287993 -0.45857418 -0.1768025 2.534926 1.3832575 4.0385103 0.9751153 1.5455787 -1.8903738 -0.6524898 -1.4422848 -0.4103065 0.15725386 2.6951706 0.7688542	L-glutamic 5-semialdehyde zwitterion is zwitterionic form of homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-glutamic 5-semialdehyde.
91849585	-3.9871712 28.437487 17.259693 1.3396832 5.2759104 -71.175514 6.236188 -0.48707533 45.174137 12.575129 -3.7235582 -18.312212 -34.077904 28.110725 19.368097 -11.215037 17.620539 -26.823513 -87.44132 40.831787 -19.42887 -49.519894 -39.12234 -18.158897 -36.40508 9.617163 5.3505025 20.7381 5.358689 -19.581575 6.621355 -3.7252069 11.401045 29.92669 62.3546 -2.5121799 -16.653372 36.51161 6.810324 -2.1969872 -42.250153 12.760107 -7.374228 5.3683543 -9.192864 0.960602 -3.095343 21.803831 -2.2985015 72.647995 23.800138 -10.958914 33.429726 2.2504508 53.14449 2.0104585 -14.001664 30.17744 -13.789736 -5.629137 12.24239 -26.616512 -1.1728508 21.0855 -17.64616 -3.9332335 12.089448 14.306744 -2.7716947 -29.269281 2.2636878 16.381588 -28.633595 19.703114 3.9400585 -20.872545 -56.716564 43.213654 -8.216597 8.569861 -28.119715 -24.30026 -15.425116 7.536228 16.785955 -4.4795337 33.501957 10.761024 25.567558 -15.519562 -3.142123 -3.1132593 -0.7294705 6.662985 -4.137384 -21.100773 30.070082 10.530431 1.515305 -12.136008 31.689304 -1.4654472 -47.077404 -0.69878715 32.854717 18.005447 2.283938 4.996789 7.245742 14.326218 -22.271767 23.223225 17.389788 -9.218628 52.48582 -31.644318 -18.465868 13.357898 38.67724 26.049368 36.182674 11.648013 -44.16513 -12.816746 19.831318 -72.90114 53.620953 26.078749 -43.213825 27.128702 -1.5590667 10.3930235 -37.041862 53.878628 76.878494 18.99143 22.47522 -9.361197 46.46066 47.18975 -30.115303 1.5685921 14.461164 12.813448 79.00154 -22.802742 -28.189114 56.02961 -43.987606 9.909193 35.9149 14.524134 -31.37223 10.488277 -4.135579 27.272797 62.079617 36.001854 67.03793 -14.266866 -61.76822 4.3793583 -28.311829 -1.6163375 22.000238 -8.13489 101.57318 24.931011 -32.5348 -0.057026133 28.436024 37.426647 28.131784 -13.034776 -10.91217 5.5082917 43.093517 38.349083 -8.586256 -3.26292 -39.269955 10.048645 -35.20504 -1.500402 6.2605963 -13.04223 14.25041 -31.802027 9.963474 -6.5663633 21.773367 18.730316 6.425079 25.184778 3.5271502 27.848852 3.2467816 2.5290606 6.7159925 7.9391627 3.3076408 -4.6207404 19.572851 46.400314 21.723787 -5.2432575 -13.392668 0.55617595 -4.4707417 29.800983 7.891812 -10.424316 -30.58015 -16.52126 -20.88569 29.57837 -6.259973 1.5659279 17.858526 -25.343454 -10.085557 -7.9904466 1.2880156 32.2297 -13.442156 -35.770885 -36.186676 6.737891 20.148054 13.678613 2.2774107 9.144147 14.334537 6.2830386 -9.66758 3.918194 44.45027 -1.6830169 -48.956013 -22.09997 -13.634562 -9.914171 -2.5852592 -5.577244 31.934755 9.613604 4.8223376 -27.890371 -6.915972 -6.799488 9.697134 11.957819 -22.52759 18.397243 26.185074 33.326904 -1.9185704 -54.667576 -26.880093 12.619991 -28.054892 -21.278767 11.053235 -3.0195858 8.413902 -18.235344 26.184933 15.712156 30.2435 -4.446801 2.8355148 5.0439353 2.9020941 -0.6288329 55.576344 53.135284 -2.496305 -25.257702 25.569407 22.19755 7.381848 -14.938296 3.8367949 -0.748295 34.379467 -30.92019 -21.632467 -17.724936 43.01594 12.229495 11.7681465 -17.833822 61.51323 -2.790891 19.44584 -46.50398 -8.4863205 -14.38947 26.495907 14.222686	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-D-Araf is a branched decasaccharide comprising six D-arabinofuranose and four mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->2)-alpha-mannosyl-(1->5)-alpha-arabinosyl-(1->2)-alpha-arabinosyl tetrasaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue.
121225540	5.4418864 8.579076 2.9083502 -5.0541515 6.5031185 -8.505721 -2.396537 7.506595 -2.1813672 4.775985 8.3741255 -10.4280405 -0.33124396 1.9381589 -0.49103802 -7.088271 -2.335526 4.3650703 -17.861921 1.9913876 -7.125096 -9.616602 -4.2097363 -11.706527 -8.472583 9.608593 -0.5245899 12.573372 -6.7772775 -10.636858 0.38526803 -6.2564607 -2.718943 7.312952 11.099942 6.515884 -5.5498185 19.04597 -2.1531184 5.602468 -6.0731497 -5.134469 -2.3519979 -4.3278365 -13.518257 1.8045632 1.1690189 2.30049 0.25833946 6.1689115 10.752447 1.1070123 9.244837 3.8923104 10.103291 -8.163742 1.8125937 -1.033267 -3.3075898 -5.944885 1.0185196 -13.385788 4.433983 13.771028 4.741281 0.5679633 2.351754 -2.3876255 6.5738206 -4.244427 -0.61025465 1.6432811 -8.44566 7.6127295 -0.23884329 1.7647094 -8.518305 8.206663 1.6637801 5.2086444 -7.129861 -2.9117715 -0.8164575 6.251313 1.5755341 -1.1152301 9.192508 6.142694 15.727725 -6.3026643 -0.6235019 6.5513964 7.6978517 -2.794636 -2.6955266 1.2541854 7.375352 -0.69906396 7.361114 7.2160673 7.757223 4.9114685 -6.4985213 -0.9057384 -11.125559 4.0864935 1.8344179 -3.1655746 5.699356 14.19652 -8.008244 3.1535833 -11.619766 -2.1526775 7.945594 3.9498382 -2.6900535 3.2529013 7.6331205 10.013507 15.330763 2.8331952 -12.5671625 -0.39145416 5.3379993 -24.737394 15.029457 16.090054 0.37290096 11.773425 12.761978 -7.46256 -8.188179 8.079328 12.375834 0.84643775 7.1145573 4.216458 18.699492 3.4184246 -8.338315 0.9515141 -0.6059196 6.6956735 18.23076 -17.379108 -2.955864 17.049389 -11.759818 2.5128136 6.696321 1.595077 -14.013228 1.8749505 -6.46699 7.4612722 8.766872 15.9617 20.876503 -2.955548 -13.618317 4.9648037 -10.250603 -9.500326 11.653726 -2.0161536 11.3695 12.253716 -7.8150587 9.346624 9.432961 14.563638 1.7172744 0.8869217 -3.9923828 -0.9709841 21.318197 8.376186 -9.778556 -14.388354 0.22094482 3.6161358 -8.354259 -3.9436216 8.77286 4.4929485 -3.5853133 1.5448345 5.006857 8.262269 6.293511 17.559118 -2.4763856 -0.50416535 -0.5411155 1.5225717 0.57281166 7.7630405 3.3689747 2.5052023 -10.068981 -3.1436303 4.2352333 6.197088 5.6711483 -5.2097263 -0.31426725 -0.6212789 1.5482388 4.381686 -4.3188643 -2.9140391 2.2288198 -9.619394 -3.7866294 2.4771352 -5.9559083 0.8150697 13.315698 -4.513024 -3.6565406 5.385333 -6.064598 5.592769 -19.99986 -3.1339307 -8.494658 0.26386717 -3.2520618 7.026461 3.2734513 5.426304 -4.747856 -7.7053194 2.972203 0.6271769 16.210196 -1.168216 -8.532617 -2.3395307 -0.2189406 -1.7043507 3.9494007 -5.0931816 7.713339 2.972589 1.932517 -2.0163934 -1.7853751 6.9614916 5.410445 4.067668 0.1628392 2.0510557 1.6924721 0.040217206 6.22791 -11.419216 -8.675942 -6.2334223 3.6133654 -7.8746386 0.008870184 -6.7875605 10.876796 -1.1003448 1.5159132 -7.099125 9.539085 -4.6643414 -5.7260814 -1.0746766 5.3669386 0.3618604 8.462457 14.845888 -3.1688638 -9.67658 7.7650127 -3.336513 -1.5639656 -4.42829 -5.3379316 -1.4998178 11.276482 0.53269595 2.8481672 -3.4722857 8.78717 3.5998354 11.725597 3.5591135 11.051412 -3.374641 8.0610895 -11.315835 -0.23374876 3.5849373 5.853016 9.219108	1-O-[(9R,10S)-epoxystearoyl]-sn-glycero-3-phosphocholine is an lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine. It is a lysophosphatidylcholine 18:0 and a 1-O-acyl-sn-glycero-3-phosphocholine.
3037261	-2.5510936 3.5018175 -2.6139276 0.81845933 0.41051218 -5.819354 -2.5321455 0.31873637 -1.2672372 1.3358572 0.9805747 -1.9819659 0.8143086 4.4284835 3.3698113 0.1385313 2.4523158 1.5686947 -6.023352 4.497832 -2.8170166 -2.1287992 -0.38279986 -3.7840047 -0.5557133 0.16390815 -1.5433916 4.170203 -1.6701688 -3.1178489 -1.6327224 -0.14112228 2.216031 2.9357517 2.506045 1.9738324 -0.020763025 2.1710403 -0.8953359 1.0011762 -1.9994198 2.1144433 1.7111943 -2.0529757 -0.86054254 -2.7218015 4.022461 -1.1878655 -0.00608097 1.7106605 3.31206 -0.44485146 3.222267 1.3778914 -0.27943772 -0.120619416 -2.585383 -2.3551958 -2.8620307 -1.050233 -1.5214381 0.46249843 -0.82484615 2.8365583 -3.037567 1.4491713 -1.0661771 1.8587443 0.18821949 -0.05979856 -0.57083917 3.9794753 -2.9955158 -1.4434214 -1.3285254 -2.6940331 -5.5997014 3.8439083 3.607086 5.834267 1.6691658 -1.2143736 0.8558135 2.6858845 -0.5594527 -0.95455045 1.706054 -1.8097973 3.883777 -1.3234565 -2.2020934 -2.0409667 -1.6941271 1.8855522 -0.7576124 1.1905183 -0.2291766 0.33786958 -3.4559507 -1.6026686 -0.11630799 -4.5188017 -4.0455217 -1.1892751 4.1789684 0.43179727 0.43289605 -4.525071 -0.89923406 2.8397212 -0.8085044 -3.1914947 -3.1311471 -2.757789 4.3517833 -4.47087 3.2521584 1.6620884 1.3362774 4.650433 1.5361109 -0.5258011 -3.5284488 -0.109997556 5.985942 -5.9117794 6.0908527 3.0889552 -0.67734027 2.9929483 3.840456 -0.87082493 -6.4615045 3.164793 6.942319 2.5369709 -0.4370137 -3.915843 3.024415 5.8515034 -3.1575556 0.23656408 0.7222536 2.8432899 7.603801 -3.3176475 -1.7065141 2.4261403 -5.149984 2.8595555 4.4135704 -1.7149842 -7.9690194 0.68600297 -0.96640384 -1.1454864 5.152455 -0.13931206 2.3688135 -6.834698 -2.0193233 1.6407958 -2.9550884 -1.6538377 1.6108829 -3.6624277 8.037757 3.7762816 -2.302096 -2.043324 -1.4506665 0.8633947 3.8847888 -0.26263994 1.3349295 -3.1172104 2.1759038 2.2451038 -2.7765849 0.22510478 4.3502555 -0.9548585 -4.220649 -2.1774652 3.346916 -2.666584 -5.087357 2.7147481 -0.802416 -0.53921354 7.887495 0.11717464 1.1956842 -0.42695007 -2.908081 -0.27566248 3.9289298 -0.78265285 -0.769999 -0.5484444 2.0279748 -6.1016197 2.8556154 2.209277 -0.10783732 1.0430267 0.5220812 -1.1718028 2.6581273 2.5716095 -0.34608024 4.814282 1.6741768 -0.59989375 5.7576423 2.0833144 -1.8694692 1.5183563 -1.5210499 -1.9028795 2.017936 -5.3826265 -2.5800116 -2.0814323 -5.495993 -1.8169802 1.3908106 -1.6174366 1.5637348 -1.9577678 2.056479 4.8629956 1.591856 -0.77999693 -1.619288 -0.043385282 -0.85990644 0.20864257 -0.9806206 -0.8558357 0.8750138 -4.5883365 -3.5678196 0.7653986 -1.0081786 -2.5248928 2.9157598 0.8607017 -1.8749598 0.7737757 3.2586892 4.17072 0.016572103 0.8871814 -2.4941354 1.4560804 3.7858543 -5.4642935 0.68028855 -3.3090436 -1.8005687 -1.6397936 -4.777197 0.7459029 -5.2162313 -0.9805764 0.9411834 0.4940382 2.0853205 1.9836271 0.4327426 -1.1523275 1.1429311 6.655856 5.9904757 -2.6733763 2.4502003 2.3839097 -1.3492494 -2.51932 -4.7691755 -4.546368 -3.0666142 4.046676 1.8151674 -4.4332676 1.2803291 0.13195539 4.4958386 -0.4655272 2.11424 -0.99642795 5.262074 -1.4731474 0.9081743 -2.7543879 0.5482239 -0.49767214 2.2090547 2.4760368	(-)-chuangxinmycin is a thiinoindole that is 3,5-dihydro-2H-thiino[4,3,2-cd]indole which is substituted at positions 2 and 3 by carboxy and methyl groups, respectively (the 2R,3S diastereoisomer). It has a role as an EC 6.1.1.2 (tryptophan--tRNA ligase) inhibitor, an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a monocarboxylic acid, a thiinoindole and an indole alkaloid.
12053	-0.11716981 1.2141623 -0.012881912 -0.8307903 -1.4524428 -2.2021675 -2.5442894 1.425602 -2.7479472 3.1427436 2.2821963 -0.31745586 0.918492 3.2485116 1.7803289 -0.9730682 4.491339 0.45848107 -4.167171 1.1517018 -2.607776 -0.32218087 1.2707778 -4.0384703 -1.3130665 -1.8172206 0.22962248 4.899754 -1.4504495 -1.4704369 -0.9770744 0.13162974 1.784536 2.3213058 0.09995817 2.526994 3.8275912 0.32572976 -1.0106938 0.83329755 -1.124603 1.23135 2.0621505 -2.2869189 -1.8354342 -1.2795887 4.6116714 -1.9099753 -0.37940708 1.4088778 3.1065154 0.43944478 2.7107856 -0.22013628 -1.3557676 1.7327696 -0.78764343 -2.364141 -2.1253366 -0.44086692 1.6147419 -1.3656029 1.1270568 2.576125 0.2525579 0.33984292 -0.24685347 -0.11580394 -0.2384359 1.0520037 -1.2583191 2.8187244 -1.9447064 2.283054 0.2953016 0.3030244 -1.5483321 1.9859775 2.0991244 1.598941 1.4026392 0.28282982 1.7533157 0.6835395 -1.2459288 -1.7046037 2.2344203 -1.3467091 3.6835794 -0.10556328 -0.4893736 -4.049485 0.5539228 1.3489928 1.0334444 1.61764 0.032377735 1.7624329 -1.9882681 0.56606025 -1.5366093 -0.23091426 0.26986322 -0.79271203 0.7863755 0.74795127 -1.370152 0.19268051 2.3188019 1.8113742 -2.1179774 -3.3718631 -3.377609 -2.9701588 0.8940177 -1.3622454 1.2794867 0.8688623 -0.25729498 2.2236297 -0.53626484 -0.4524576 -1.1043683 -0.9500677 1.930717 -3.2993639 1.4181834 2.5887861 0.7584141 2.250951 2.1360834 -0.90667987 -3.440317 0.5365226 1.2839255 1.4592584 -1.718112 -1.1209588 -0.1842916 1.2667999 -3.144209 -0.18278725 0.971187 2.2440016 5.5941067 -4.7441974 -1.26072 0.9665483 -3.3009467 1.6227906 3.8662183 -4.5352845 -5.7046657 2.7705886 -1.1452386 0.12348175 -0.9986309 -0.0015929341 1.5296141 -3.3460658 0.87490535 0.38378394 -2.4644623 -1.8365054 0.06942764 0.8500711 5.241969 2.9694984 -1.4325056 -2.4025083 0.8436956 0.8301094 2.250902 0.24714218 2.7377033 -3.163082 2.8151054 1.2033727 -3.9802427 0.354745 5.17815 -1.3262272 -2.0416071 0.08808812 1.4974043 0.090821706 -3.13005 1.5037344 -1.6155558 0.10330002 2.9148803 -1.3060242 0.062333573 -1.9674238 -0.035353616 0.54861933 1.0930563 -1.5515711 -0.37004206 0.6744776 0.590588 -4.218543 1.084693 0.6229935 -1.233994 1.0461043 -0.12292838 -1.4534624 3.2416067 1.0900555 1.1510155 3.7648294 -0.12159182 1.3553941 1.8616285 1.2603098 -1.9005975 1.9886088 0.6755034 -0.550018 2.1243174 -4.1174846 -2.1673858 -1.7463218 -3.984949 -0.5224359 2.3290834 0.2307643 1.4401942 -1.0906566 1.3715656 4.7508564 1.6496462 0.18538806 -1.2314726 -0.12677988 -1.3099298 0.24698475 0.58383596 -1.7311068 0.117849916 -0.6268884 -0.3764059 -0.49199328 -0.4605084 0.41770318 1.1680903 -0.5144854 -3.0612655 1.3742425 0.5254242 5.1423135 2.9560437 -0.24207667 -2.829987 -0.18043146 0.96218747 -2.190389 0.15889353 -1.0984322 -1.4545312 1.5419542 -3.034865 0.06190308 -2.517357 -1.3811948 -0.5256662 0.085654035 0.8544496 2.510065 1.3678778 -1.7394516 0.8521017 3.5134416 4.637754 -2.7694352 -0.43250892 3.2281153 -0.53047645 -0.41441208 -4.584035 -3.0891778 -4.614427 2.4722154 1.323063 -1.0141197 1.2448723 -1.795035 2.689207 1.121883 1.9980695 1.5171509 4.47768 -2.0569012 0.1999683 -3.2627788 0.38353038 2.738392 0.6840428 1.058078	2-phenylpropan-2-ol is a tertiary alcohol that is isopropanol in which the hydrogen attached to the carbon bearing the hydroxy group has been replaced by a phenyl group. It has a role as a Mycoplasma genitalium metabolite and a human xenobiotic metabolite. It is a tertiary alcohol and a member of benzyl alcohols. It derives from a hydride of a cumene.
6238	4.6790137 5.550196 -3.351606 -1.7258395 -5.878891 -5.7335057 -5.7544155 -2.087072 2.2105377 8.501552 8.702094 -6.1379304 -0.81190294 10.888857 2.830784 0.93543625 10.684124 -2.1066546 -8.666666 5.669833 -5.3297777 -9.07709 -9.367139 0.8287385 -7.7930675 0.91477704 -1.1703557 14.362673 -0.37466773 -6.295861 0.049029984 1.7062052 -0.815286 4.747933 8.753558 0.82408893 -1.5266256 4.756383 -3.9546614 0.9109021 -5.2123356 3.6478345 11.228077 -2.8928847 0.5866119 -2.4718146 2.713034 -3.694468 -3.8932145 3.5292296 5.6286798 -5.441918 3.5026739 -0.7483182 2.3297906 8.166747 -0.5586541 5.6359205 -2.0627124 0.41292065 6.340932 -5.3540773 -4.260717 9.401072 -4.0252323 -1.2829802 2.9151437 4.5386515 1.9753722 -2.0828452 -3.8882284 1.2570462 -5.1598663 -0.84895587 6.2809196 -5.396982 -1.1966443 8.899286 4.8718143 4.690576 -2.7200797 -3.0995173 -1.0826596 8.176635 2.1233156 -7.736634 4.34161 -3.842932 13.007206 -5.303034 4.648088 -1.5515213 -4.13918 2.9138038 -3.9714348 6.947861 -1.2040808 0.4208267 -4.3237357 -1.8861873 0.13423549 -10.870072 -8.94348 -0.10197632 5.4335003 3.1970603 -6.7517223 -9.614324 -6.18971 8.283031 -8.710433 2.550113 4.411959 -0.48620844 7.711618 -4.271216 -1.0455701 -2.0449154 3.8615406 6.898181 1.1678504 3.5918462 -4.0743556 -3.0263827 7.8644314 -9.582072 8.9518175 4.6461525 -3.1560256 9.738431 3.012262 2.680875 -10.028147 1.1338844 8.219761 4.052365 6.254415 4.2439375 9.104427 7.4517198 -5.6372223 0.30260348 -0.27150476 5.1507945 -1.3035806 -5.7146516 -6.0150003 3.6703708 -2.600272 -0.6047513 -4.7721586 -2.8101504 -6.8294134 1.6101515 4.58174 -1.7307487 5.1543183 3.2606385 4.6658792 -3.1643562 -4.2436504 2.8800962 -7.945333 -4.120696 -11.11423 -2.7230265 7.3564157 0.88704705 -5.7660213 -2.6809351 -0.34490746 3.2217188 1.2294905 1.3689444 -2.455709 -3.3548918 -0.11508125 8.068115 -1.817885 4.0050254 -3.3564365 6.013625 -9.78212 -0.9393052 5.524666 0.166875 -4.5168653 3.1122177 0.95375437 1.7167844 7.9103384 5.829235 7.0389466 -6.786155 2.2251928 1.1029698 9.182965 -0.9738967 0.9587202 2.280878 2.3736138 -0.57478166 5.3496366 6.859687 5.6405244 6.7191653 4.338274 -0.75417364 1.7759109 6.1963263 -0.35875064 -0.97875303 -4.028001 -6.227778 4.502359 1.2886175 0.7330787 -4.356656 -1.2809354 3.7611518 5.4814014 -5.0218163 -4.0973797 -0.08266652 1.2226366 -6.666587 -0.40071025 0.78593004 0.4129258 3.7617826 -0.7597894 -0.9306576 4.867525 -3.058247 2.1772838 4.3101106 1.6719851 -0.068901554 -0.9006264 -8.9595175 -5.1138406 -1.2426335 -5.287804 2.953286 -7.2537026 -3.794507 0.4388202 6.202311 -1.7071005 -4.8495464 2.831978 0.7644984 -1.9471812 2.5798066 -1.445855 6.4157624 4.42093 -1.1940665 3.7440464 1.3091377 -6.8727436 1.3808228 -5.0123963 1.0207464 -6.702303 -5.1571984 0.8044503 -2.6051378 3.8524117 -2.398384 -1.1578538 -0.71134955 -4.3872643 9.225776 6.7345862 -2.8126857 -2.886426 -0.37838638 -3.0807843 -7.566131 -11.019781 -4.082864 -0.046356056 1.9861679 -0.15439664 -7.568759 -10.576294 0.25993568 8.498018 4.0650697 1.8452753 -1.9133066 11.1111145 1.2502681 -3.8365216 -9.050981 2.3703573 -2.893406 1.6870383 4.7973595	17alpha-hydroxyprogesterone is a 17alpha-hydroxy steroid that is the 17alpha-hydroxy derivative of progesterone. It has a role as a metabolite, a progestin, a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 17alpha-hydroxy-C21-steroid and a tertiary alpha-hydroxy ketone. It derives from a progesterone.
3080609	-0.22711238 0.82997733 -0.9844333 -0.45575494 -1.1947954 -1.5987092 -0.85006857 0.7118008 -1.4688607 1.2856543 1.8037212 -1.6671915 0.47309658 -0.40713817 0.6825654 -0.7098076 0.6107727 -0.10845786 -2.837757 1.3462263 -0.8740497 -0.8728537 -0.40450102 -1.801229 -0.7818233 0.40502068 0.67535067 1.5782069 -0.50739586 -2.1039593 -0.5726409 -0.6107433 0.4783073 1.9651761 1.5444959 1.2494755 0.27395254 0.70038515 0.81272006 1.0218697 -0.95943 0.4553348 -0.1947258 -0.1347198 -1.4225961 0.6618853 0.4555975 -0.5429872 -1.0823394 0.49853367 1.0932567 0.43097335 0.16201298 0.71970624 0.49229974 0.3614542 -0.5938529 0.040943667 0.28143764 -0.8242522 0.64353395 -0.2243698 0.37341717 0.69386935 -1.7955635 0.66709995 1.0436575 0.6623334 0.5380383 -0.655393 1.2538497 1.3047338 -1.433456 -0.21291882 -0.67174506 -0.52442974 -1.4757488 0.42466778 0.63437176 1.6094084 -0.8835595 -1.0850818 -0.7285302 1.5592315 0.53346443 -1.1183715 -1.6299344 0.3133716 0.8161545 -0.045312323 0.04733825 -0.57045907 0.55135 0.9650881 -0.3168746 0.39165783 0.14618474 -1.6045218 -1.1471826 -0.02614883 0.58505017 -0.36720404 -1.0036507 -0.7199714 0.18699333 -0.101135686 -0.49633944 0.27217543 -0.09699146 0.82023376 -0.4123659 -0.11716148 -1.1882825 -0.756106 0.44881517 -0.26436695 0.15868816 1.5194675 -0.035248555 1.649481 0.43498054 -0.69247097 0.4064709 -0.06262531 -0.034024745 -1.0989288 1.7095724 1.9313204 -0.7893256 0.6321251 1.0920542 -0.4908485 -1.8707567 1.0032772 1.3456783 -0.1808717 0.06886943 -0.4070947 2.5861058 0.73876894 -0.071764156 0.14617583 0.47287455 0.9794877 2.0047388 -2.2295098 -1.754088 1.4791532 -0.51955724 0.039364167 0.20908074 -0.45557153 -0.66206026 0.3941729 0.50443983 0.21882352 1.2435699 0.66939497 1.2423131 -0.78652626 -1.5915433 -0.04173598 0.15779084 -0.22394857 0.7632338 -1.3380326 2.2070045 1.5962152 -0.94724345 0.24299592 -0.071806215 0.67462945 0.54979557 0.37017447 0.05728723 0.37582117 1.9049702 0.5785325 -0.77917427 -0.9946051 1.1708789 -1.0062675 -1.6976185 0.17978576 0.97651255 0.88714933 -1.3967474 -0.14987427 -0.2150885 0.24460195 2.1131365 1.3418616 0.81441635 -0.2719964 -0.10083771 0.72631484 1.8596231 0.11061976 0.9471962 -0.08741475 -0.2508211 -0.020161394 0.24485528 1.0995324 -0.32146686 -0.30426782 0.89038014 -0.9157866 0.73784524 0.22434677 -0.096210696 1.0383748 0.86133385 -0.41274217 2.446902 -0.14922173 -0.8875185 -0.20763618 0.7996708 0.29818085 0.29256123 0.3801326 -1.3014104 0.71293825 -1.6249068 0.8200178 -1.0982087 0.6656163 -0.3009719 0.9516372 0.4536618 1.1636734 -1.0392549 0.1821585 0.069862306 -0.2897964 0.124433085 0.10981621 -1.2886577 -0.7513853 -0.03390289 -0.80012673 -0.9411431 0.22530627 -0.40564853 -0.5159431 0.33774436 -0.070037834 -1.5022418 0.17907383 1.7247131 0.32253426 0.4890033 1.2400105 -0.019188918 0.013702929 1.1414157 -0.86770505 -0.16942954 -0.86716104 -0.008846611 -1.1181911 -0.5812412 -0.35964704 -0.45492703 0.24429137 1.860708 -0.08508217 0.7361382 -0.6295013 -0.96779525 0.22059315 0.70880353 0.9686632 0.57086146 0.617038 -0.31590468 0.1586115 -0.54940474 -0.41023767 -0.7146514 0.71322936 0.47051114 0.011051059 0.59107214 -0.20706242 -0.4179827 0.40325695 0.36499286 0.7845737 1.4892602 -1.405285 0.47480103 -0.99612844 -0.06603482 -0.8462465 -0.05668465 0.21015696 1.7665725 0.5818898	Dehydroglycine is a dehydroamino acid derived from glycine. It has a role as an Escherichia coli metabolite. It is a dehydroamino acid and an imine. It is a conjugate acid of a dehydroglycinate. It is a tautomer of a dehydroglycine zwitterion.
26218	-0.025743246 0.58064926 -0.9141966 0.49554145 -3.1116207 1.2961619 2.1743236 0.78700197 -0.25846308 0.18583906 0.97941613 -0.06264553 1.2854698 -0.9775548 0.493618 -1.4305732 -0.44116604 -1.1152852 -1.3074315 1.0717885 -1.8640122 -0.54911655 -0.8311058 -0.3978349 -1.9440494 -0.11735486 -0.76597583 0.27518633 0.12815648 -2.321107 -1.7938987 -0.44802234 0.8437401 1.1969228 0.86882377 -0.22021957 0.3741434 -0.59022564 2.1826954 0.39068863 -0.97904617 -0.37084228 0.7785988 -0.5498807 -0.79704285 0.5766234 1.7667154 -1.1184303 -1.5832157 -1.1386774 1.6007524 -0.08854684 0.24230634 0.72882646 1.0848689 1.1838311 -0.5528766 -1.5018018 -0.064256616 0.38467872 -0.093856215 0.70721024 -0.46829927 0.35500097 -1.6718954 1.578336 1.0793767 0.07181338 0.40466267 -0.4303107 -0.37186676 1.1572384 -0.50984937 -0.48820376 -0.5784616 0.053586528 -1.1575297 0.5986207 0.095352866 0.8916818 -0.8728411 -0.8105768 0.37241107 0.95417356 0.016091244 -0.6550032 -0.11013976 -0.7367741 1.0719671 -0.46097884 -0.15597932 -0.8673464 0.043569982 -0.18283182 -0.5127839 0.27427134 1.9548196 -1.3361197 -0.93123627 -0.13604906 0.71150076 -0.45102292 -0.36010838 -0.19828132 0.27314356 -0.56358016 0.55816925 -0.31929192 -0.7120297 0.8814349 -0.24258506 0.47600383 0.0042334776 0.41728514 -0.95480376 1.6786411 -0.08758566 -0.8953886 0.8429811 0.24609113 -1.2564149 -0.5283141 -1.3813629 -0.029105403 -1.0489243 -0.733197 0.3480941 1.2173352 0.43059775 -0.19081405 1.4366741 -1.2244129 -1.6208311 0.08178413 0.48291343 -0.13001147 1.307684 -1.1134379 0.9219598 0.11062044 0.82596153 1.659791 -0.049196955 1.0174285 1.887154 -0.34326902 -1.6588409 1.5744077 0.82948565 -0.49538678 1.0093491 -0.33156154 -0.45428348 -0.1140639 -0.49411362 0.72623265 0.66140527 0.1359703 -0.8903879 -0.7314123 0.19529489 0.3168528 -0.6485823 1.4853061 -0.19134055 -3.0521455 1.9066453 1.1637493 -1.5745498 1.1126739 -0.23671421 -0.5420724 0.26474196 0.54990864 1.03038 -0.2869572 0.44812736 0.033879735 0.96792 -0.34787336 0.009113267 0.24744144 -0.684537 0.050647154 -0.8605273 1.1415069 -1.6858485 1.2433543 0.18547463 0.32385576 1.3241168 1.6469655 0.80369455 -0.34250146 0.8222649 0.1497452 1.2510461 0.266658 0.80056477 -0.047521174 -0.119649485 -0.7518378 1.5795829 1.3217884 0.28838384 0.02310951 -0.39606845 -0.8646195 -0.3165885 0.9801269 -0.053234085 0.86064446 0.9439677 0.08799967 2.1498246 -0.42615008 -0.97893155 1.3403805 0.54842603 2.4147646 1.8691453 -1.772839 0.17135297 0.42675346 -1.9484704 -0.1993037 -0.13331227 -1.0980488 -0.23976547 0.16894765 0.993006 1.8591241 0.7599751 0.73447067 0.41130102 -0.11397771 -0.86123544 1.2214262 0.7869583 0.39308685 0.42093116 -2.570993 -1.5153549 0.7221447 -1.0854157 -0.67592883 1.3199371 0.2081687 -2.0982444 -1.0188463 0.33719155 -0.6231813 2.315473 1.0231853 0.1675411 1.0594165 -0.28374773 -0.36758807 -0.07721089 -0.91584826 -0.23018141 0.7370957 -1.2070142 0.5546212 0.0576449 -1.1135029 -0.30709493 -0.80089664 1.6889013 -0.26769385 -1.053615 0.8323423 0.3900186 0.621699 0.8296588 -1.4867748 1.0565473 0.8070268 0.2421952 -1.0234925 0.25566393 -0.9423756 -1.1441381 0.85395265 2.1553712 -1.3840089 -1.2077758 0.8883912 0.03199868 1.0614223 1.176229 -0.7899896 0.5775091 -0.70149994 1.6288952 0.5844353 0.52610207 0.38394073 -0.61243266 -0.8590373	Metavanadate is a vanadium oxoanion in which a central vanadium is divalently bound to two oxygens and monovalently bound to a hydroxide.
5288700	0.78192765 6.4831853 2.264718 -0.675009 -0.12897143 -11.786135 1.3625941 1.0135851 6.2296104 2.5339901 0.94320375 -3.5127175 -5.984542 5.3311577 1.7340792 -0.9481199 2.650434 -3.6911523 -12.38604 5.8812246 -5.186362 -8.813559 -5.8212605 -2.0825546 -6.497511 2.298836 1.2760483 2.5607522 0.74568456 -2.9094627 -0.5498027 -0.62016934 1.8356717 4.783417 10.081439 0.6018133 -0.6086441 4.615651 0.5199667 0.7207097 -7.479778 0.7139346 -1.9578115 -0.96849656 -3.0741038 2.2527976 1.1126714 2.3272164 -2.1066716 8.238074 6.510218 -1.619774 5.8102865 0.12494493 8.882829 -0.19208413 -1.857933 3.6742694 -3.6302624 -1.7141943 4.028795 -4.531058 1.2570262 3.0142915 -2.2550902 0.9490695 1.9184359 2.5313165 -0.8240026 -4.8911643 0.74614894 3.122968 -5.8001175 1.6392179 0.40282893 -2.4551086 -8.801341 5.118139 0.17921947 0.7213369 -3.1373718 -6.119823 -2.92858 0.14918101 0.91252905 -0.5927615 6.576756 1.9583017 3.8818917 -0.942255 -0.59041154 -1.5121199 -0.18868412 0.27160037 -1.6276547 -0.43123606 7.1021786 1.5101466 1.1366669 -1.9190199 5.5968513 0.85415477 -7.1742005 -1.0091633 3.5172546 0.033753023 -0.3081654 1.1809824 2.781129 1.9988419 -5.8291264 1.4425994 2.5107212 -0.29273266 8.297463 -3.5612757 -1.3253073 1.2276865 5.874036 3.2484083 6.3654838 -0.0030373484 -9.196922 -1.4068418 1.7634752 -8.590089 7.7256174 5.4239335 -6.059964 5.099194 0.35954306 2.7295208 -5.669986 5.936696 11.434783 2.3107526 5.5249443 -3.194944 7.9300056 6.2898474 -2.323344 0.5940326 1.3833578 1.7361704 10.921924 -3.3414738 -3.2400596 8.260389 -5.82291 1.3953124 6.3344555 2.3002634 -6.741971 -0.12707013 0.6554496 3.189567 10.215906 4.8261228 8.825624 -2.6920383 -7.603425 2.8132517 -4.7283764 -0.44499755 2.3115447 -2.960374 13.428955 2.5417964 -6.787984 -0.6051569 5.357536 7.0967984 4.1944256 -1.389815 -0.53663695 0.45999175 5.568667 5.390899 1.723841 0.39397484 -5.556826 1.0406895 -5.3409486 -1.036169 -0.27162397 -3.2494779 3.2395852 -4.043138 1.26964 -0.8414044 3.4898598 4.863318 2.2432237 2.3813615 -1.5971607 3.3456826 1.9681238 0.769211 -1.8211229 -0.18781805 -0.99085593 -1.1985356 4.117661 6.592934 3.1201472 1.6977015 -0.7334173 1.698738 3.3031957 6.2247224 1.3281882 -0.33576965 -4.2188253 -0.19514528 -2.9706397 2.3314595 -0.9769975 1.6866453 4.48341 -2.6290271 -1.9071133 -3.1729841 -0.4188818 4.8170085 -1.0010958 -7.1694818 -3.289809 0.29926515 2.1003127 -0.16975418 0.4943619 2.3282635 0.89304185 2.3211107 -1.4306132 -0.56749177 6.6086636 -1.7868513 -3.9889314 -2.4140618 -1.6301713 -0.9661823 -1.4540788 -1.0990033 6.3186717 1.023233 -0.83716416 -1.802841 0.4692968 -2.084365 1.7715361 0.6966522 -2.7630045 3.474589 3.9384437 5.075755 -0.76033485 -7.435966 -2.4990451 2.6444945 -3.1967132 -1.3430182 1.969592 0.076123685 1.9363931 -1.274237 2.9835346 0.99780625 3.8513052 -0.9181022 0.16900675 2.199173 1.7449577 -1.2757545 8.024914 7.339844 0.054175694 -5.8916893 2.889698 3.1523292 3.089491 -3.7722735 -1.3975543 -1.2137386 4.826852 -5.0117416 -1.7373884 -3.9414792 3.4245863 1.4568168 2.1183038 -2.4561794 7.983766 -1.3185706 1.220157 -6.435494 -2.0110245 -0.71789294 5.176512 2.1629217	1D-myo-inositol 3-phosphate(2-) is the dianion of 1D-myo-inositol 3-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an inositol phosphate oxoanion and a myo-inositol phosphate(2-). It is a conjugate base of a 1D-myo-inositol 3-phosphate.
45273081	3.871023 11.155674 -1.932963 -5.522687 -7.2908645 -17.06369 -7.2389927 3.303178 1.6608757 11.429739 10.47691 -8.193189 2.8104944 10.958357 4.21075 -5.0642023 13.111307 -1.0840821 -24.60304 10.424378 -5.6434536 -19.595972 -11.517641 -7.14036 -11.066521 0.8996022 7.360312 17.543371 -3.1864412 -14.156485 -0.76774305 -4.865278 -0.42974737 12.465442 20.013407 5.7594795 -1.3561269 8.945406 1.4032326 2.7871678 -3.2377582 6.1407685 7.567158 -3.0774088 -7.3474126 -3.0875857 0.63169914 1.3301187 -3.4442692 8.063677 14.779576 -2.7026522 7.886674 4.8935432 7.217319 2.0856206 -5.6696444 4.3166175 -0.42168275 -3.230966 6.6946387 -6.22383 -2.8444679 15.683283 -10.240336 3.3732433 9.211564 9.995917 5.171347 -6.9821916 3.0005305 4.784099 -14.753357 -0.23367046 -0.60480106 -5.192251 -14.408035 11.862949 4.4477415 11.8220825 -10.936877 -4.126903 0.86818415 13.83946 4.469558 -9.318273 -0.64739645 -3.3848946 13.815845 -5.5232286 2.2217913 2.3374362 2.5024605 5.848144 -7.4660606 2.0882864 4.2878513 -1.0676829 -6.169186 -5.1718783 5.3159304 -6.946425 -14.298751 -2.6783156 6.6491194 5.865684 -4.5297112 -7.04545 -3.0704312 9.368035 -9.032103 -1.4328076 -5.583515 -5.4203367 8.921138 -6.70234 -3.0498781 7.6375933 11.537034 12.125959 8.165264 -1.6259973 -3.1541915 -4.32582 13.578266 -22.594215 23.74182 10.911779 -8.354424 12.57796 9.6750555 4.4605293 -16.026384 13.789485 21.031086 0.5597222 3.538877 2.4997897 18.12982 15.717566 -0.51121914 -1.3255314 0.88603646 8.395873 16.197847 -14.547405 -8.919715 12.518911 -11.43914 -3.7967007 0.238 -1.6052383 -17.582117 5.0194316 4.648445 -4.3408475 11.123174 8.708415 15.41926 -8.385319 -19.51613 6.809683 -5.116497 -6.7260447 1.4806894 -5.9969516 21.672155 15.943707 -16.690432 -3.5806253 0.7403885 14.443968 4.611801 5.370929 -5.2640114 -2.4208975 14.597819 13.04033 -4.4768376 0.1726415 1.4231428 0.60913724 -16.378439 -1.5717423 4.8378386 -0.40391314 -11.368195 0.0610841 4.463933 2.486458 12.056367 11.262699 6.101013 -4.247754 4.6519365 5.397662 13.809831 0.4630127 5.673869 5.8397346 -0.08393207 -3.5614324 3.3831282 13.0876045 2.1544352 0.63183826 9.053568 -7.186585 8.651708 3.8644216 2.0688267 2.7729654 2.3444378 -8.080225 5.9458947 3.6724176 -2.2686863 -4.8533254 4.1236024 -2.5602393 0.71015865 -0.14891952 -9.581249 6.24484 -11.487742 -4.6106725 -8.446517 2.2429628 -0.8193426 5.538032 6.7173967 6.807579 2.0874505 -3.8556597 0.17796123 1.6302017 6.5299854 -4.38527 -9.773215 -13.1234865 -5.4034295 -3.0706606 -7.2763243 -2.0775244 -0.9316547 -3.2001193 -0.544685 0.09456727 -9.3500185 -5.5298514 11.849272 5.766743 -4.36423 4.406512 1.785117 3.5175323 12.346791 -9.135251 -3.5622256 -1.5386459 -3.431855 -8.766574 -7.5813756 -2.7625093 -5.6131454 -0.18579383 10.667362 0.1382108 10.529346 -2.4814265 -0.46179503 -3.390284 3.1076734 9.858325 9.581552 4.884104 -0.053675607 2.778277 0.27541885 -3.950614 -16.35955 1.5999334 -2.2606072 7.022419 6.568794 -4.7275248 -6.319434 -0.47460237 12.448641 6.9163995 9.495219 -4.0304046 16.443336 -1.1138664 -2.8561468 -15.397208 3.0511906 -3.0010471 6.9997296 8.377192	Lucensimycin E is an organic heterotetracyclic compound isolated from the bacterial strain Streptomyces lucensis MA7349 and has been shown to exhibit antibacterial activity. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is an organic heterotetracyclic compound, an oxaspiro compound, a dicarboxylic acid, an acetate ester, a ketolactone, a member of acetamides and an organic sulfide.
444200	-1.515462 2.5408278 1.0010343 0.05326292 -0.1257877 -8.001952 0.9576828 -1.247743 4.9475718 1.576835 -0.98737514 -2.213288 -4.4692035 4.2408824 1.8951429 0.43498445 2.7133718 -3.4879467 -10.142818 3.941507 -2.3895986 -6.917113 -3.8027654 -1.384713 -3.554509 1.3837931 0.22060478 2.0677063 1.2570852 -2.4906547 1.0368197 -0.31726307 1.1510012 3.4998212 7.280024 -0.012412446 -2.08629 3.2616277 0.48753533 0.13492838 -4.748022 1.1356704 -0.781006 0.20569603 -1.0765065 -0.16594407 -0.26507756 2.1463633 0.032938763 8.334365 2.3570552 -1.0102407 3.9558465 -0.90045106 6.024259 0.9212696 -2.001631 4.0777125 -1.0720763 -0.09368242 1.750225 -2.8198075 0.59407973 2.1000574 -2.3727725 -0.07333223 1.4612724 2.6839738 -1.1080606 -3.6946745 0.49653563 1.6664282 -4.174196 1.6801034 0.5925624 -2.8378265 -6.161635 4.2718205 -0.05631151 0.93678975 -3.7563264 -2.770688 -1.9305199 1.3040115 1.6051321 -0.789854 3.5991485 -0.05791737 2.4002407 -1.3149261 -0.81183535 -0.6007233 -0.36601478 0.8780284 -0.4406511 -1.0577358 3.1105132 1.7960689 0.6775421 -1.850289 3.534499 -1.1009731 -5.0336967 0.096546285 5.083332 1.7859919 -0.44895795 1.4030395 0.33132944 0.9806459 -3.3647509 2.3244002 2.1000853 -1.1453686 5.4375997 -4.3189654 -0.9202432 2.16724 3.9427667 2.6382613 3.2797344 0.9451227 -3.9381385 -1.8321549 1.6428823 -6.9613476 6.013994 2.8605764 -5.82224 3.0834956 -0.5295596 1.8293556 -4.7364244 5.6358156 8.448726 1.5316095 2.133271 -1.4425639 5.652563 5.468379 -2.8350983 0.114063 1.4639231 0.87859815 7.496313 -1.276046 -3.6457932 5.404853 -5.253067 0.500795 3.5224314 1.2543386 -3.984772 1.8038926 -0.2564524 1.4980152 7.1687107 2.5195088 6.821457 -2.7110705 -6.3505554 1.4513196 -2.5421815 -0.2781906 1.6509163 -0.66933125 10.668377 3.056228 -3.7600818 -0.55771476 3.48497 5.1357875 2.3714828 -0.00071802735 -1.1734322 0.7705821 3.5950153 4.342748 -0.93376625 0.2145162 -4.6386137 0.28286394 -4.3045654 -0.3006698 -0.12749203 -2.2597513 1.1806858 -2.9512856 0.9061247 -0.63218653 2.7139387 2.2314224 1.191337 2.4103556 0.89299065 2.4968991 0.7363818 0.64616 0.8865378 0.37906462 0.9043646 -0.08248884 2.131817 4.8182745 1.693685 0.14479911 -1.0200737 0.3809608 0.51892316 2.6560047 1.2939334 -0.42276698 -3.0022335 -1.0758717 -2.2876947 3.0366244 -0.096215814 0.8287254 1.249927 -2.8198032 -0.7355911 -1.3288727 0.16707098 3.7077703 -1.2535162 -4.190877 -3.5116086 0.44085383 2.135011 0.5982205 0.6635361 0.7801379 1.2612972 1.5918741 -1.8764155 -0.16627057 3.809621 -0.14642522 -4.7827406 -2.515362 -2.4447145 -1.0624125 -1.8162736 0.15051383 3.6011844 1.3020676 0.8730226 -2.370475 -0.7451888 -2.0332577 1.6266398 1.4226109 -3.1186812 3.4959917 3.1316955 3.6070335 0.24639718 -5.23265 -2.4892702 2.4352531 -3.7441125 -1.169625 0.37664065 0.26789555 0.1734979 -0.5822699 3.0252762 1.1437925 3.4829314 0.24341322 0.30880284 -0.5100335 -0.07636138 0.17369318 5.223719 5.2910743 -0.38559514 -2.2110145 2.2832072 2.46636 -0.25549868 -1.4451361 1.0797796 0.3135841 3.252984 -3.1893067 -2.719359 -2.2949762 4.814079 2.0581594 0.6306395 -2.5999393 6.741254 -0.9988369 0.4387101 -5.674011 -0.38160607 -1.7964331 2.5025933 1.3186619	Alpha-D-fucose is a D-fucopyranose having alpha-configuration at its anomeric centre. It has a role as an allergen. It is an enantiomer of an alpha-L-fucose.
175967	1.0434943 6.492231 -3.7248316 -1.4526278 -0.74036086 -7.50165 -5.749926 3.7047758 -0.7543352 2.9898744 7.873846 -7.1353626 -0.21747708 7.059822 0.98615474 -2.5147982 2.9736166 0.8232497 -8.687754 5.564888 -7.5561137 -4.8982625 -1.5707414 -4.7186604 -1.8106021 -1.9425838 -0.3361181 7.787629 -3.4985647 -3.4127574 -2.8347213 -2.8258488 2.0338712 6.6798906 2.3308375 5.6865344 0.6015676 4.740468 -1.2060678 1.9747397 -3.8265426 -0.07257754 4.1556277 -0.64430493 -3.6936617 -0.43089855 7.8953457 -4.7901797 -4.3819666 3.0262997 7.441643 0.5538843 3.5936973 4.550326 -1.1906904 2.0388284 -2.0683868 -2.4579654 -5.1161757 -0.6341573 1.6099634 -0.0666374 -2.0345612 0.36416978 -2.9031463 2.6769586 3.7624369 5.7922454 1.2976325 0.66398174 2.0385442 -0.85731393 0.8149383 -0.45670798 -0.47997057 -5.431919 -4.306765 8.020509 10.411112 6.73209 -0.60415524 -7.377154 -1.1604939 3.6149735 1.532268 -4.375343 -3.0150938 0.17863494 8.869914 -3.0423484 -0.6168945 -2.530788 -3.1709144 3.2036767 -3.7436156 3.422666 4.4578066 -4.160023 -5.049486 0.6195254 -3.712791 -3.316105 -6.8704295 -0.715922 2.362379 -0.07137151 -2.6860225 -6.161729 0.749056 3.6127532 -9.712747 -2.0632033 0.02198039 -1.0315788 4.2997527 -1.2953888 -0.25036344 0.49358028 1.5391319 7.929909 4.2200656 -1.1865677 -6.2543364 -8.277476 7.469994 -5.150085 9.160517 3.8151228 -0.4798208 4.258329 4.417413 -1.9544834 -7.5570664 4.16152 5.4343224 3.305265 4.6307282 -3.629252 4.0260773 7.037678 0.06687975 -2.1510432 -1.9176959 4.6886063 7.953067 -1.6566828 -3.7773547 7.313224 -1.9555528 -1.412873 4.8292084 -4.28322 -5.298722 -2.6276693 -0.30710977 -1.1883212 5.160751 -1.1883132 0.4775761 -3.1624827 -3.6291635 0.6155205 -7.996505 -0.21364042 1.3596895 -6.4616213 7.776331 3.7775676 -6.9949136 -5.4407086 1.0175561 1.5665332 6.2524977 -2.556112 2.3542368 -1.5683198 5.607884 4.2993207 -2.7350008 2.1631207 4.2417984 2.6126726 -6.3483257 -0.33260706 2.598084 1.5231192 -5.0688915 4.322214 0.59213716 0.7962946 7.07056 4.012256 3.6568067 -1.3221335 -6.951397 -2.0281365 4.903124 -0.25482497 -2.429273 -0.5514699 -2.7711003 -8.68919 4.219176 5.9483957 2.0664392 4.2610626 2.2691844 -1.3936567 4.430857 6.8573017 -2.6392062 4.1723204 0.30489627 2.736618 5.1398816 -0.39349088 -1.0878642 -2.3386772 -4.723979 -1.2928164 0.96121 -4.3195963 -7.506201 -1.5762147 -3.133469 -3.4864023 6.7971396 -3.375281 0.787357 -4.425976 0.8070978 7.8365636 2.1375966 -0.4671535 -0.20239963 2.7117515 -0.28925234 0.922768 0.4561211 -1.3828704 -0.31815928 -6.24381 -5.786117 1.9766092 -2.5815396 -2.737292 8.62889 1.9690553 -5.447348 0.11552966 2.8393736 6.046286 5.1647654 -1.4686836 -7.773946 -0.9710233 6.0917735 -4.651943 2.5421138 -6.459943 0.13129993 -3.7598906 -2.1151648 3.38512 -6.5994954 -4.108761 -0.26304898 1.9176955 3.0383847 4.822057 3.386852 -1.2702241 2.4873233 10.749884 10.30746 -4.7375226 3.3623426 0.39208746 0.67540854 -4.295349 -11.191235 -5.5938973 -4.5267076 5.740611 5.51222 -5.489968 1.7368498 -1.2644868 5.4735494 0.9145787 5.696385 -0.91820884 6.864562 -2.7249997 2.8271134 -4.4402905 1.7040718 -1.019507 1.5525066 4.8009768	Mesotrione is an aromatic ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-nitrobenzoyl group. It has a role as a herbicide, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a xenobiotic, an environmental contaminant and a carotenoid biosynthesis inhibitor. It is a sulfone, a C-nitro compound, an aromatic ketone and a beta-triketone. It derives from a benzophenone.
5282350	2.1263359 2.4051385 -3.234877 -7.848508 -4.497155 -3.202677 -4.831108 4.4027166 -2.008713 6.4637437 8.825392 -8.173548 5.055911 9.374592 6.1127706 -5.1912622 8.025476 0.20903584 -12.999088 -3.2083676 -0.57174194 -7.725478 -3.562416 -7.444174 -2.717075 0.1519933 1.2358761 17.57842 -4.0700655 -6.861129 0.30070752 -1.0244248 3.155325 4.5617356 7.837571 4.8748055 0.45914188 5.410417 0.11422743 -1.9453553 3.071797 -1.5726638 3.5005226 -10.572755 -4.132246 0.75364953 3.0560343 -1.2026947 1.2318941 7.0382924 6.0829635 -4.433914 6.931612 7.733754 2.3670826 1.5734829 -4.9876146 -2.3304074 -1.227953 -4.9261575 3.7609298 -6.3189173 -0.77823925 9.444635 -3.1709406 0.47370467 2.831123 -0.68965924 4.733219 0.8112303 3.98105 1.9909421 -8.343611 0.35112482 -1.158862 -1.7062961 -5.7411036 7.3525243 8.290836 0.3368737 -3.3969483 -0.79894125 -2.1474922 5.362439 2.1779904 -2.0570889 1.0075496 -5.0206313 10.752935 -4.5182643 -0.2860093 -0.028628 4.681605 -0.22431114 0.89942414 2.2844744 3.5089943 2.1959536 -0.52930367 -1.368439 1.7328798 -7.9511733 -8.640339 -2.6856115 -0.70096827 5.6003103 -1.7687434 -5.575595 4.500437 4.1939406 -5.184038 2.5340066 -7.4514446 -2.675452 1.8881804 -5.0573893 -1.5544051 0.87830997 5.0501738 13.387142 7.7156997 2.4831607 5.3859777 1.3875651 5.9757066 -15.760821 9.373655 7.760472 -2.8861327 9.251354 5.1452994 -1.1929228 -11.764679 3.4410412 11.273779 1.7474486 -0.4007123 3.685606 15.870235 11.180103 -8.121942 -0.9634712 -2.61068 6.9092193 6.243129 -20.367535 -4.7906446 2.603664 -12.720326 1.3515252 -3.8160164 -2.458857 -17.347887 6.191842 2.3955522 -1.2829181 5.905969 9.171921 11.349745 -8.245371 -10.589532 2.9120471 -3.3430448 -9.602965 2.2125866 -0.6801915 4.589007 10.01894 -6.217762 -0.38706446 2.3785558 9.3421335 0.85917693 2.005484 -4.7096086 -3.914953 7.8071184 8.463809 -6.186154 -2.383139 1.642036 0.9215068 -9.917297 -1.9427109 8.573459 2.1679034 -8.168912 2.8504565 -0.35010535 3.9117892 3.6592593 9.194352 2.9223578 -3.678472 -0.12856351 -0.5523698 7.525758 -1.4518213 2.0644758 3.1748405 1.4397452 -1.5878317 5.11982 5.6857386 -1.8382559 -1.5959796 2.480438 -5.0128093 3.4880455 1.7319574 -5.992553 5.3109217 -0.14081189 -9.036253 5.293316 -2.0375874 2.3637807 -0.1351398 4.660818 -1.316001 2.943006 2.7570806 -8.828472 2.202949 -10.568072 2.4013534 0.18000123 0.5671327 0.5542159 0.6889024 3.6284096 5.594679 -0.3507429 -6.8492365 1.807935 1.8043934 2.126442 -2.5115967 -3.9033887 -9.170637 -1.3479258 0.5754576 -3.468021 -1.2378051 -3.4836617 1.3135965 1.6198848 1.407213 -5.3658533 5.272876 2.1737509 3.6404026 2.2394364 1.3650129 -0.22034879 -1.801388 5.9547906 -5.343646 -1.3425752 -5.7762213 -2.8895795 -8.066797 -6.0006776 2.5248075 -5.295061 4.0827074 2.415847 1.9644879 3.6502335 -0.12073107 -2.0914056 -4.180324 1.6653918 9.682278 3.835774 1.667384 0.8221017 5.4755435 2.2906742 -2.3275533 -14.260431 3.8806505 -7.016194 1.7954953 6.721619 -4.0691433 -2.662878 -0.7045213 12.354788 7.330715 6.831674 3.036555 8.7545185 0.7494582 -1.5744424 -9.751578 3.106793 1.3092122 2.3419747 3.8013778	Delta-tocotrienol is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2 and 8 and a farnesyl chain at position 2. It has a role as a plant metabolite and a NF-kappaB inhibitor. It is a tocotrienol and a vitamin E.
122391341	4.5896597 7.8900437 2.38118 -4.1279335 -2.8261335 -7.1204715 -6.318755 0.6542006 -9.038905 8.648292 13.730804 -5.722243 4.090849 2.5457327 2.3622954 -4.8406987 5.9582434 5.306818 -12.795397 3.8640766 -0.91263115 -2.5414834 -1.959599 -8.351386 -6.1737366 5.9015107 2.3446367 12.080268 -3.4425862 -6.7530375 -0.42937604 -7.16683 -4.164956 4.7749624 15.963583 6.104354 0.28422284 9.682369 0.013268154 5.210409 1.0710665 -8.675615 -1.4535851 -0.8681758 -7.748501 3.2057457 -0.035128728 1.750725 -3.13073 5.4767056 9.653329 4.7649517 9.013031 6.878338 4.223185 -5.326518 -2.150233 0.7025302 -0.73523766 -3.7220469 1.5273414 -9.293899 -2.4445932 12.257709 2.0940614 0.3430387 3.3868515 0.3423943 5.4725194 -12.804925 4.66106 -2.2524195 -4.616877 0.533003 -0.5694722 3.3149602 -4.9582353 9.71408 3.5031743 2.4052148 -3.6003807 -0.021501869 2.7826068 11.009719 2.5141003 -0.8125688 -1.3584807 -0.2547052 8.845544 -9.212524 1.8429918 4.1185803 8.079632 -3.146607 -3.976768 -1.1802187 -0.22769696 1.5876566 1.5223912 1.8215845 4.2024527 -0.17119244 -6.867991 -0.8635912 -7.0608306 6.5095015 0.038704805 -0.43986884 4.8640747 7.138187 -4.8287945 1.2200503 -10.996948 -5.5702014 0.606807 2.046672 -8.328587 7.312167 8.316012 9.52123 15.721796 -0.07387017 3.8067946 0.67959404 11.174495 -21.627775 11.250378 13.73498 -6.495481 11.989615 10.006218 -7.846632 -5.823657 4.228862 10.689426 -3.2663307 5.3251357 -0.33863685 11.859316 6.6979346 -2.0809178 -0.6688451 3.8509436 5.5715456 10.378872 -13.899546 -3.4778686 11.587962 -8.246116 -1.3393173 -0.7039382 -1.4159445 -12.189848 0.90009505 -2.2586315 1.8686993 1.0262625 8.407108 15.27491 -4.3111186 -13.458512 6.2543344 -1.6992136 -5.3137474 10.087359 -0.09367927 4.24317 11.475326 -4.903946 5.4934287 0.07398124 7.048525 0.5249587 3.7991235 -0.11526275 2.882649 11.616814 3.861961 -4.4418535 -2.8716612 -0.3126817 4.406128 -5.1038504 -0.17295535 7.4081607 0.4043007 -3.8762176 -2.7217915 4.422684 6.523183 2.4874961 10.052876 0.74588937 -0.23794723 2.3234649 7.4088435 6.586779 3.7511206 5.84372 3.2938106 0.5135398 1.6755127 2.6308565 1.5587686 5.1105547 -5.0043354 0.7947215 -6.1579843 1.9338522 -2.2423396 -3.5641153 1.8481143 6.509492 -10.257755 4.128752 -3.346716 2.663333 -8.952168 4.730405 -4.9990883 -3.9967642 9.11918 -6.40594 4.3471627 -16.037771 3.8817134 -9.736081 -2.8865788 -4.3768954 4.962078 6.1403356 1.0038038 0.17807695 -5.0596914 3.4882236 0.5915592 12.420828 -3.8934016 -9.907637 -7.6123214 -2.1316915 -1.8241652 0.50719243 -2.5142782 0.23619351 4.574633 -2.035633 0.4521929 -4.654755 11.908174 10.66266 3.0455441 -2.2346537 2.1062279 5.9945927 -4.0031166 10.202972 -3.8850842 -10.73138 -6.69942 4.644601 -5.0553403 -3.6788282 -4.05789 1.3853663 1.7156672 7.859091 -3.6262176 10.142666 -2.12638 -5.7998223 -1.1769003 1.6212361 2.4903154 -0.5447526 13.8039665 1.1473926 1.6416578 7.637279 -4.9110446 -7.050024 6.953585 -3.7672286 2.3960867 7.644056 7.13093 0.39968312 -6.5380197 8.350037 7.477658 5.1767654 1.2726941 7.276789 -1.0212926 5.242104 -1.8032683 1.8542588 0.7029995 0.76809454 2.0627012	(4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid.
23699544	0.7864056 13.088748 -6.003054 -7.799552 -0.4323158 -6.131838 -15.908226 8.2468815 -4.7422585 4.780442 12.701413 -13.641053 1.7308168 17.717888 5.867215 -9.18422 7.0204773 3.4780176 -18.793348 6.921571 -7.379251 -2.4461274 -3.1218486 -11.105373 -3.8178623 -2.1938944 -4.071741 11.864768 -6.176034 -10.095558 -1.2294139 0.04602027 5.0245743 8.163899 3.459671 8.116146 4.118064 4.893631 2.4280064 -1.8488561 -2.8624861 4.076243 1.6922781 -9.778081 -4.0939417 -4.849513 14.068455 -7.8303595 -1.4017581 5.0290127 13.575091 0.21578142 5.492644 10.027272 -2.035819 -0.55247897 -4.443945 -11.988689 -8.581849 -0.13702299 -2.1554077 -4.0704045 -3.8758004 5.85609 -2.2086327 4.2861333 -0.055390716 2.4945931 -1.391934 7.9057875 1.2770008 -0.2972802 -5.3877 0.8802494 -4.932058 -1.0892367 -8.956936 15.35007 13.452337 14.221341 0.52759886 -7.527507 5.6109123 3.4192033 -2.9233756 0.027771652 2.5117497 -0.6051514 16.86532 -8.68643 -6.008539 -10.633138 0.6957755 -1.5941414 0.81752634 2.7593126 3.1967058 -1.8363729 -5.849815 3.4371655 -4.409963 -9.727852 -10.3962965 -4.756419 6.286949 3.24975 5.120182 -6.60171 1.3236191 4.9076605 -5.587926 -3.3080873 -10.157711 -4.888382 12.265132 -5.4051933 2.9039001 1.0131125 5.68174 11.995296 6.7469273 -3.412549 -12.3559675 -3.6151443 13.807335 -12.84505 13.02114 10.163721 0.58184874 4.844147 11.273628 -0.8022722 -14.548101 7.0150156 16.825336 7.990846 -1.2607164 -6.232536 5.800569 12.566194 -4.321652 -2.1605136 -3.143202 8.509539 17.258327 -12.311774 -4.888798 7.5382323 -13.042203 1.3485966 15.891022 -7.071964 -21.776966 3.5503104 -6.133123 -1.5333639 7.7126904 5.2472005 3.2436075 -14.590471 -2.831586 -0.2509995 -10.769986 -4.807409 12.903168 -7.95339 20.725183 8.572496 -5.5584784 -2.6890225 1.9419696 -1.1394281 12.470455 -2.2637208 4.9400935 -5.5095615 10.378977 0.60736567 -7.4104853 2.8632793 11.191435 -2.8771763 -9.823226 -4.166615 6.660301 0.72851473 -11.848994 10.226862 -1.355045 -0.19380674 13.877292 -1.3870796 -1.5362985 -3.5204306 -7.20752 -5.4165354 2.8615844 -2.9192042 -0.35134095 -1.1180143 -0.31521773 -15.497386 -0.36613697 8.196704 -1.2903972 2.8528545 0.5814065 -5.8168006 11.976837 5.3683085 -4.0907454 14.81922 8.868212 6.045504 9.8529825 5.4053283 -3.122087 8.837416 -2.0821595 -2.8738027 4.215871 -19.779896 -13.039729 -4.8312283 -16.856411 0.72083896 15.560893 -10.078653 4.709457 -9.142353 3.8852737 16.892168 5.5238695 -7.6215024 -3.7857094 1.8552966 0.8024116 3.0236833 3.042848 -0.94364816 2.4362564 -13.82958 -10.650345 0.89799774 -0.11754164 -6.6576433 12.418742 1.8374686 -8.390668 3.3900964 5.6343713 8.975452 11.934729 -3.23289 -7.774122 -0.040450513 7.476116 -9.678112 0.6046088 -16.57778 0.29586604 -5.0326395 -12.4828005 8.429238 -9.681572 -0.98944056 -5.3846827 2.025164 1.3962258 9.217138 4.8520193 -1.7434071 5.1348257 14.363083 21.163786 -7.1958866 6.4552712 6.409529 1.2775071 -1.8984776 -12.6242895 -13.214143 -8.751373 13.422203 8.478237 -3.144495 6.4238386 -3.3906863 8.99062 -0.51227283 3.1761158 3.4056957 14.156511 -6.440543 8.261855 -8.100226 3.4601054 3.7115164 -1.43107 7.8983088	Azilsartan kamedoxomil is an organic potassium salt that is the monopotassium salt of azilsartan medoxomil. A prodrug for azilsartan, it is used for treatment of hypertension. It has a role as a prodrug, an antihypertensive agent and an angiotensin receptor antagonist. It contains an azilsartan medoxomil(1-).
72193744	2.973395 5.865038 2.4007883 -5.8136706 -2.09705 -7.173699 -3.119772 1.58902 -7.662505 6.1532955 10.868804 -6.9351006 3.3357906 1.5962434 0.8934988 -3.5748453 1.5792222 4.9166813 -9.573955 2.6825624 -3.7313704 -2.6021783 -0.47670293 -9.374599 -4.596199 6.1330276 1.9764841 10.789919 -4.73015 -5.243554 -1.3718693 -6.3327775 -2.9398148 4.135232 10.821397 6.616354 -1.6354147 9.213691 -0.7367693 7.320997 0.20976408 -8.483395 -1.6488954 -1.3908045 -7.4753428 1.9927413 -0.43346 1.5574819 -3.056876 4.434478 8.168109 4.431254 6.04795 5.3073063 4.1228213 -4.6880183 -0.60301876 0.71237993 -0.26432693 -3.3181772 -0.0015605092 -8.422386 -0.9226755 10.030215 2.9914653 0.53242445 1.9082603 0.049411714 4.537444 -8.314846 3.9194608 -0.89922845 -4.4873075 2.0917428 -1.940309 1.9893246 -3.8750448 6.782916 2.1424344 2.5101316 -4.5913963 -1.3505882 1.2209556 8.008317 2.5746384 -1.537121 -0.89887017 1.7110628 8.589198 -5.528164 1.7327384 2.9119408 6.3252053 -2.1728916 -2.5386229 -0.2637311 0.07610527 0.34348235 1.3129466 3.6525228 4.3034945 1.5328696 -5.573894 -1.7967839 -7.221768 4.5143147 -0.79522073 0.14832632 4.0551405 7.73239 -5.2740464 0.6279725 -9.436 -3.3939729 0.6564413 1.9095348 -5.1483746 4.682318 6.3281746 7.683909 12.879979 0.5670121 0.17875329 -0.068267 7.3330355 -16.658606 8.70697 12.828339 -4.2800765 7.965127 9.237108 -6.667621 -4.498433 2.6728313 7.2455835 -3.1882987 3.4769332 0.8142064 11.279072 2.4077525 -4.0568423 0.3204835 3.171068 5.3093596 9.541799 -12.834808 -2.973666 8.477706 -5.596677 -0.40897533 -0.1400272 -1.0190626 -8.916688 1.1682888 -1.9599634 3.237853 1.9200866 7.7479186 12.328027 -1.7563386 -9.859173 5.132407 -1.6948488 -5.8742766 7.460069 -0.50660837 3.3801625 8.823295 -4.116322 5.3496203 0.8761773 7.2672606 -1.0969081 2.921325 -0.21702404 0.8789459 12.029783 4.1053343 -6.653314 -7.009328 1.8269049 2.6318023 -5.004026 -0.03614743 6.009374 2.0246396 -4.469047 -0.9126667 5.299881 6.9779816 2.9572625 10.7721405 1.0220369 -1.5602101 0.37691432 5.4315653 5.480534 4.1213636 4.9263134 1.2874184 -2.8080192 1.4535064 3.198452 1.346913 4.1589365 -5.1711855 1.1013505 -3.876946 2.7415848 -1.3884108 -3.8296807 1.1613925 4.8046975 -8.400079 2.9008217 -2.6262655 -1.2482295 -5.611973 5.8182855 -3.5424497 -3.0452735 7.9095054 -5.2956996 3.9724867 -15.266129 2.8998828 -6.937415 -0.76446074 -5.4106107 5.4377394 4.369626 2.4956105 -1.9290859 -5.169838 3.0765178 -0.5020115 10.096162 -3.1187348 -7.086074 -4.5536075 -0.909135 -1.3213441 1.1835177 -2.5951533 0.8820554 3.6103418 -1.2853675 -0.24425158 -3.9380507 9.5008545 8.067552 2.3569322 -1.8419396 2.57033 3.0518136 -3.9580512 8.193404 -3.2984102 -6.9588013 -3.9257514 3.8354223 -5.0732207 -2.414723 -3.061173 2.8722112 1.6638576 5.613441 -3.3251932 8.087442 -3.2961261 -5.0303397 -1.627771 0.87974596 3.577904 0.41748747 10.947897 0.19400689 0.37170076 6.0026813 -4.6755085 -6.055509 3.8128655 -4.333544 0.81625843 7.840314 5.9873595 1.1026878 -3.5432637 6.499982 5.6709714 6.043392 1.8582304 5.432802 -2.2766283 2.96344 -2.48611 1.5496918 0.84161174 3.1955142 2.1259782	(R)-2-hydroperoxy-alpha-linolenate is a hydroperoxy fatty acid anion that is the conjugate base of (R)-2-hydroperoxy-alpha-linolenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroperoxyoctadecatrienoate, a hydroperoxy polyunsaturated fatty acid anion and a (2R)-2-hydroperoxy fatty acid anion. It derives from an alpha-linolenate. It is a conjugate base of a (R)-2-hydroperoxy-alpha-linolenic acid.
71627246	5.739703 10.113282 3.3794558 -6.892539 0.07124934 -7.67783 -4.9075484 6.2662272 -5.2715597 6.6078415 11.089945 -6.8398166 1.9833584 -1.1105629 -0.38958865 -5.188559 1.7700212 6.349241 -12.400601 1.490927 -5.88664 -4.4335732 -1.5787377 -11.169429 -6.619702 5.898144 0.9073321 10.341124 -6.9636984 -7.287697 -0.35559446 -5.863784 -3.4000967 5.971882 11.688234 7.3358355 -1.7769628 13.119783 -2.2690063 5.652569 -2.4704425 -7.501885 -2.4346583 -4.6196947 -10.163971 3.009811 0.23559102 2.7642992 -2.875943 4.602788 11.16531 4.085687 8.23833 6.2875233 6.1713324 -7.4248285 0.60438746 -0.8478606 -2.2518895 -5.066028 0.5504034 -11.615952 1.4227245 13.523294 5.461718 1.435044 2.4584682 -2.5003827 6.5856633 -4.652099 1.8271242 0.055483967 -7.121574 4.377027 -2.7024336 2.3655057 -5.3541317 7.90889 3.8286905 3.0175338 -5.8850756 -2.2212737 1.0778866 7.0449324 1.4219387 -1.0811815 4.7482786 4.7418895 13.841543 -7.233408 1.5823421 4.4663715 7.209569 -2.9241755 -2.4079895 0.4399932 4.4818726 -0.66207695 6.0090933 5.612957 6.9901185 4.1018796 -6.4572997 -2.2752376 -10.244657 3.3514748 0.3985481 -0.392039 5.1662126 9.595806 -6.2184525 1.2511472 -10.445489 -2.3778045 2.889321 2.396428 -5.820767 3.7689972 7.789678 8.514632 15.036988 1.6576756 -6.2955294 -0.1301333 7.196789 -18.27763 10.309969 14.536225 -1.1110421 10.532498 11.644782 -6.414408 -5.931567 5.17504 10.307829 -2.726177 5.581041 1.8086039 14.888774 2.9549625 -4.9971495 -0.12260154 -0.25867647 5.7427406 12.745971 -17.708147 -2.8896809 13.3301525 -9.572664 1.0884159 2.9764085 0.49965852 -11.112794 1.0397081 -3.2284753 4.2168164 5.7306623 12.625291 16.710482 -2.6815274 -12.402445 4.886408 -5.8151793 -7.4458632 9.498863 -1.0231386 7.0952945 9.329995 -8.135889 7.4356446 5.2671103 10.511966 0.17572789 0.64781255 -2.5922685 -0.2896822 15.652421 5.7150354 -6.752109 -10.460627 0.03241607 2.7600343 -6.160905 0.18249926 6.8607726 3.3872058 -1.5924706 0.20259948 5.73511 7.9351053 1.7283514 15.13923 -0.56149006 -0.7966294 -0.4047523 2.5092187 5.097979 5.626882 2.562639 1.9391 -7.1976876 -0.71332777 4.806013 4.5982146 3.8060434 -4.8858776 0.6392739 -0.8429399 3.2416904 2.3835385 -4.3214006 -0.10223759 5.0824766 -9.2187 -0.03389421 -2.2328146 -2.711446 -3.1532836 11.774287 -3.338118 -4.7394066 7.1010523 -6.229612 6.001635 -18.90906 1.2388359 -6.1673946 0.23789544 -6.140409 5.528065 2.6322572 4.4095936 -3.2364597 -5.9901567 2.6851404 -0.53468186 13.698589 -3.0406432 -6.4840255 -3.6384006 -0.1549658 -1.4899063 3.351047 -4.650132 5.5541277 4.115956 -0.55799264 -0.2075374 -2.2923105 10.261417 7.8441234 0.09515736 -0.3460908 1.0178404 2.6231713 -3.8867605 7.8593874 -8.145003 -7.1247926 -4.190424 4.3133345 -5.3962483 -0.8381655 -5.340417 6.320837 -0.13072228 2.151645 -5.4828873 8.649932 -4.7186146 -4.139411 -1.4149317 2.3791142 0.38237873 3.5163379 14.60974 -2.191248 -6.072201 8.004156 -2.629031 -3.7629926 0.37655073 -5.6438503 -0.81141996 10.175084 4.038053 2.439972 -4.640093 6.91191 6.2173667 8.990663 2.6342673 7.604455 -2.5843236 5.3958516 -5.209014 1.8321406 1.7931616 3.8032897 5.593204	1-linoleoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-linoleoyl-sn-glycerol 3-phosphate.
11633321	5.5043406 6.495666 -2.4134874 -4.034103 -5.785046 -8.945393 -8.315858 -1.7937422 -1.6646627 9.643663 6.791448 -10.879618 -0.6730653 12.150795 2.961526 -0.58346975 6.006237 -3.7121973 -11.985624 7.0298133 -11.213171 -10.447662 -7.8495436 -2.7714643 -9.846835 3.6091185 0.8429455 16.6934 -0.92051995 -8.536324 2.6329627 -1.0692574 -5.0015593 7.389826 13.312503 1.8690078 -2.0264595 5.2368107 -6.4925275 2.3717234 -5.154277 0.36317727 10.015011 -3.5214527 -2.6895013 -4.1417985 3.4142656 -1.5593425 -1.4955015 8.9792795 8.957072 -3.0395331 6.338595 -0.7253635 3.2592707 5.5063233 2.9575045 5.5979686 -2.945152 -1.9182847 5.337669 -11.925704 -0.13461715 13.236037 -3.0986667 -0.7684547 4.494436 6.544145 0.9762594 -4.627668 -5.698688 5.9170027 -8.65485 -2.269294 2.9236343 -5.9509664 -2.6871634 10.58561 4.0370913 7.2793274 -3.6486926 0.4485109 -0.3411668 9.619233 4.1445103 -9.904082 7.1330695 -3.9783125 15.982756 -4.89355 3.7596107 -3.302206 -2.6195164 1.0339789 -1.2474533 9.321496 -2.9155912 4.6423693 -6.405429 -1.6087075 1.1907791 -8.782141 -8.845892 0.18992475 6.127524 1.6985599 -7.9608564 -5.424403 -7.435907 7.52719 -8.184222 -1.7453687 0.0278349 -0.54199743 7.319046 -4.940401 0.3536145 2.6498537 6.40557 8.719535 4.9684734 3.374496 -5.627599 -1.0671228 7.7525415 -12.780658 12.6821375 8.329666 -4.8001027 6.209476 9.179279 2.3027883 -11.26791 2.6944182 8.683276 2.0751863 3.759371 4.3285656 10.29372 4.9888144 -7.900164 0.11524643 -1.1444486 4.6908474 3.3288856 -9.212176 -4.904568 3.8991544 -4.663849 0.34724355 -3.899354 -4.69447 -11.316941 5.0242753 4.725261 -3.986824 5.583903 5.82063 7.308096 -4.2311974 -6.0202937 2.515815 -6.4187164 -7.1775465 -8.276828 -1.492252 10.507321 2.3260655 -5.876825 -1.8439906 -1.9078664 8.927996 1.4645482 2.7360866 -3.93695 -4.3968363 2.309535 10.542636 -6.1988335 -3.8453238 -0.8696007 7.1218905 -7.9599185 -0.24861065 7.6208997 -0.6233413 -4.7608566 2.6118567 4.152651 7.115896 7.2736635 8.422611 3.0086849 -7.199646 4.4404845 -0.37694967 7.760343 1.7884104 2.7465107 4.0073133 4.5786824 0.09898548 5.9540567 7.678976 4.5191703 5.028376 4.0546665 -1.7706586 3.602957 5.2940297 1.1773655 -1.9017949 -4.115714 -4.6906195 -0.0005323887 4.3033223 -0.73956513 -3.0769193 0.16300505 -2.2743626 3.213919 -7.774628 -4.2068343 1.0143163 -4.0590506 -6.292663 -5.098804 2.003855 -2.318817 8.266645 1.3977618 3.0895145 4.5036106 -3.9850338 6.0884304 1.647064 5.690341 0.22765805 -2.7609587 -9.685255 -8.284503 0.4378009 -1.4278948 1.7118994 -2.8837576 -0.1944027 -3.342301 2.8547943 -6.1240916 -5.863364 4.023225 2.9433267 -2.3213105 5.038754 0.8715253 5.0174417 5.8027325 -2.5033185 0.34085053 4.065872 -5.32814 2.3370247 -6.0983663 0.31658697 -4.4379506 -1.6318704 2.3566332 -3.4087708 6.0954523 -0.47470406 -0.1817366 -4.5135922 -7.768846 3.5588853 10.688864 -1.8814099 -0.0029756874 -0.11098918 0.52954966 -6.7140107 -9.2956915 -1.6614654 1.4292204 5.571239 5.2702374 -5.2207975 -11.705119 -0.30744705 9.66496 4.70028 2.96228 0.42435473 14.118044 -5.2894664 -5.4730496 -14.295877 0.23006693 -2.6693518 -0.33886197 6.069007	Halosterol B is a 3beta-hydroxy steroid that is (3beta)-stigmasta-4,6-diene-3-ol with an additional hydroxy group at position 22 (the 22R stereoisomer). Isolated from the whole plants of Haloxylon recurvum, it exhibits chymotrypsin inhibitory activity. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a 22-hydroxy steroid and a 3beta-hydroxy steroid. It derives from a hydride of a stigmastane.
11446296	-0.0279098 1.9625181 1.5350454 -2.1013744 -1.3805225 -1.4523045 -0.5868795 0.8353373 -1.0554945 3.3494873 0.8532612 -1.861407 -0.56712264 0.64289725 -0.19246653 -0.91452026 2.0937498 -0.70072055 -2.10618 0.9687595 -1.6626266 -2.39255 -2.7081065 -2.8792677 -1.7007749 0.47091293 1.1608725 3.2033 -0.805999 -1.3121729 -0.29362714 -1.3801087 -0.5054176 1.2358168 2.6250465 1.0291302 -1.1885945 2.802134 -0.5929881 1.2312404 -0.63505083 -1.1243224 1.4452872 -0.11236155 -1.4183924 0.49017307 -0.09083978 1.2738165 -0.24222349 2.3156238 1.2504276 -0.332565 1.6255193 0.7005146 0.91559094 -0.18545058 0.14007883 1.1077197 0.113805205 -1.0620873 -0.36195403 -2.022391 0.63256764 2.4637442 0.16098206 0.53486454 0.45676905 -0.78723526 1.2613261 -0.26026642 0.6456558 2.0955362 -1.1378 0.35360444 -0.8697271 -0.99412 -1.5476439 2.277942 -0.057019636 -0.24144992 -1.7612324 -1.0692916 -0.31240484 0.6085995 1.219489 -0.14335206 1.3942169 0.91104186 3.0159557 -0.31395316 -0.03517157 1.3313586 0.9614675 0.5940731 -0.068848744 -0.37602675 0.63113236 -0.10947463 -0.22301105 0.68613744 1.6024703 0.26497763 -2.8197172 -1.3271691 -1.1965343 0.52970946 -0.84546494 1.2653773 1.3983395 1.6151124 -0.99317855 -0.42315686 -1.2700438 -0.4774645 0.7400578 -1.3910282 -0.86254644 0.24463344 0.76963013 2.4979205 1.5512587 1.0549983 -1.9891961 -0.059948474 -0.04025893 -1.7664412 1.4286797 1.6869974 -0.9362898 1.1526471 1.1611285 -0.47521797 -2.8192112 1.6495966 2.7196755 0.57088286 0.65570235 0.4295216 5.3253074 0.9778613 -2.6521928 0.38830835 0.6180249 2.5248895 2.8650444 -4.1300745 -1.3494534 2.456326 -3.0696585 2.0249987 0.397562 0.17926994 -2.862341 1.2009155 0.7623183 0.6946106 2.3272443 3.5230312 3.7320766 -0.7532804 -2.9800189 0.74000275 -0.9105923 -2.5641713 0.18527365 -0.33052528 2.6552243 1.2202234 -1.4675466 1.6917565 0.27504772 1.317149 0.6329411 -0.50591457 -0.8447988 -0.5402061 3.5557292 2.283623 -1.1396594 -1.4659898 0.32001495 -0.51141226 -1.472462 0.38433215 2.0823147 -0.25754708 -0.856613 0.08401786 0.65349895 0.8882124 1.6471008 2.8770287 -0.0031455606 0.47420973 -0.9488535 1.0803733 2.3120935 0.8811971 0.6242379 0.77206945 -1.1507844 -0.8205143 2.1684873 2.5661407 0.022720397 -1.4442081 0.26891708 -0.18763961 1.0471237 1.5394171 0.11129972 1.0984435 -0.4649755 -2.513265 0.43570504 -0.90044934 -1.4472528 -0.3121898 3.1953528 -0.693511 -0.4551594 2.401167 -1.3756717 2.4451134 -3.5152097 0.50658727 -1.1322634 2.1704555 -1.0512927 0.6925901 -0.37059173 -0.3672732 -0.27042666 -1.2791998 0.23964594 -0.056099176 1.7724587 -0.19711927 -1.3402961 -1.1617626 0.16186644 -0.11501044 0.21232608 -1.3165312 1.1801417 0.16533679 -0.8645755 -0.16725019 -0.64497685 1.2538683 2.149753 0.85809314 -0.30097628 0.31568995 1.5567917 -0.95741904 1.7354355 -2.2410097 -1.3001047 -0.54568136 -0.7294585 -2.513148 -0.114972375 -1.1507525 0.42336532 0.42892992 2.0568717 -0.4712069 1.2518233 -1.6387157 -2.0905347 0.8413727 0.3617816 0.32428774 2.0704083 2.2806833 -0.47754136 -0.78721476 0.42497745 -0.5123029 -2.3827643 0.68807375 -0.8689717 -0.86220574 1.6510797 -1.6093593 -1.2438246 -0.89587855 2.5777876 1.6456462 1.567137 0.51348567 2.540347 0.2690379 0.30291843 -2.8873563 0.863111 0.50116515 1.8870844 2.3169847	2-methylene-1,4-butanediol is a glycol that is 1,4-butanediol substituted at position 2 by a methylidene group. It is a glycol, a primary allylic alcohol and a homoallylic alcohol.
86289078	-3.4402843 8.496702 2.5819454 -3.1505585 -1.455006 -20.360474 -8.895104 -0.5563527 8.628177 3.324254 10.404578 -12.966217 -6.686333 20.159813 10.860381 -1.7840514 11.062256 -2.5506449 -29.582106 14.189755 -4.5733585 -16.908928 -9.146843 -7.7362185 -8.77508 1.3290169 -3.9970531 15.669932 0.26528654 -6.464281 6.2355294 -2.60848 8.185708 9.2389 13.094546 3.3420901 -4.2964215 11.991215 -0.2883328 -5.613839 -9.63314 6.0038695 -0.5314852 -8.368381 6.0070825 -7.6180587 8.164834 -4.4848843 1.1189232 17.211882 11.598546 -7.4314384 10.576195 5.4589906 7.786434 6.021999 -10.392439 2.9538653 -7.360854 -2.021014 0.25845015 -8.642984 -6.721302 12.189497 -3.1873155 -4.3951616 5.3850927 4.5666475 -0.33243293 -1.4196446 0.41073146 -0.26533931 -4.4010787 4.660872 0.21495946 -6.006592 -18.609024 24.70551 9.278939 10.479128 -5.6088576 -9.280435 -0.8111814 3.434166 4.4993887 -3.735634 4.076463 -4.704438 20.414885 -9.035604 -3.3128555 -6.4825206 -2.2818763 -1.1956278 -0.5524742 -0.050269097 6.7772427 3.532652 -2.1323001 -1.6442922 4.5373473 -12.136001 -16.26428 -4.3987885 13.280551 7.524288 1.2831734 -9.853145 4.6422534 5.6646943 -8.091234 3.1771524 -0.71592206 -1.5256336 22.230202 -10.046077 -4.0648513 1.0338686 11.0622015 11.769784 11.858147 2.5516562 -12.255212 -2.0172796 13.637986 -25.417912 16.596813 12.110022 -13.173144 7.916147 0.33168763 3.202831 -16.539202 10.449861 27.858763 12.369185 5.120804 -5.8328567 12.338222 18.514412 -8.731797 -0.9778261 -0.6755002 6.110871 20.912996 -13.274563 -7.5011797 8.983499 -14.15822 1.3998708 13.098436 0.60142815 -20.2674 5.174644 -3.398279 9.172762 17.95796 4.8617616 12.985193 -12.617733 -15.23679 0.7397383 -7.346172 -5.0626197 13.237372 -4.3732963 29.188553 10.561494 -9.443918 -4.919784 7.3150516 10.428078 11.107571 -6.032198 -0.84689116 -0.7394941 11.804144 10.248961 -7.6020665 3.6616523 -5.7563105 0.19421569 -18.19167 -4.21311 6.347269 -3.1802852 -3.646314 0.36717305 1.8824981 -0.033311952 8.070626 -0.67875564 2.6960645 5.2159433 -3.6235418 1.5650828 7.9334216 -3.4025183 0.28615683 0.7044001 3.672517 -6.2017016 6.2717285 13.392803 5.4167137 -0.29094097 -3.5031152 -0.88505906 3.5295324 8.373753 -0.1563583 2.5773172 -4.5734315 -7.6704407 3.0919213 7.193625 0.16778964 5.320538 0.054615825 -4.4308863 4.876633 -11.685289 -7.5777607 1.8612759 -7.0652394 -10.076746 2.8462498 -2.0082066 6.676184 -3.7046602 4.2405033 9.980807 6.9116035 -1.5684739 -4.816456 0.6350445 2.8836603 3.79513 -10.460075 -7.235613 -1.4878839 -11.191273 -10.390013 0.5026092 7.5494027 -2.6451423 4.708188 -3.408085 -7.5058737 -2.42124 3.4089885 8.0893345 3.75863 4.3915215 -1.2182732 4.6842704 2.2843435 -15.0566845 -2.4281714 -5.9890966 -8.323089 -10.627536 -2.9542382 6.800861 -6.631365 -3.8687472 -0.7900354 3.114728 3.6699512 4.3461933 4.0187907 -5.3388004 0.71351594 11.57994 22.944479 5.2953396 3.8741205 2.6861875 3.9379654 2.5457227 -13.056265 -10.662024 -8.374727 11.133144 11.899503 -11.843988 -1.3347881 -4.1911907 17.118074 3.864121 2.5826037 -2.3817418 23.211533 -3.6356943 6.6518025 -15.909195 -0.94902503 -6.5184155 7.4850583 11.882744	Dalpatein beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having methoxy substituents at the 6- and 2'-positions and a methylenedioxy moiety at the 4'- and 5'-positions. It is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone and a member of benzodioxoles.
254155	0.47126743 2.274439 -2.3780038 -1.9393436 -1.8702569 -1.430625 -1.183663 2.2386894 0.024914756 0.06305342 4.267004 -4.238942 2.4039183 9.301155 3.25028 -0.972531 5.7045565 -0.4332053 -6.9169397 1.9827551 -1.2590697 -3.5608742 0.7880461 -2.9064388 -0.6682776 -1.0866048 0.90696484 6.093528 -2.5629773 -1.095419 -0.17451322 -0.51250476 2.6832755 3.4727476 2.326941 5.0854955 0.8681272 1.5822971 0.016668439 -0.60823035 -0.03189808 -0.87626576 0.09029207 -5.2539134 0.480749 0.6177244 5.127008 -2.2544827 2.4111133 3.8027344 2.8820097 -1.1954029 1.9294188 3.2347455 -0.38782185 1.5460804 -3.3061163 -2.4967194 -0.9759394 -0.15915354 -0.44758415 -1.5283747 -0.85465497 1.7341778 -1.8738714 -0.37612277 0.48763797 3.645625 -0.4373862 -0.33179447 3.1573772 -0.06406095 -1.7037814 -1.2419217 -1.4239391 -2.5041645 -3.3368886 5.1097603 5.4789815 4.9398203 0.18237296 -2.7823699 0.6173251 1.0201025 0.104806215 -1.5498576 -0.97820556 -2.0157483 4.064958 -2.4434125 -2.59205 -1.4315635 1.2808778 -0.1426854 0.049792096 2.2885113 1.4926913 1.5119712 -2.7664514 0.5133589 1.0826966 -6.1868014 -4.4472523 -1.6197585 0.9498694 0.303447 -0.33501568 -1.8919092 2.4035308 -3.2612991 -2.7612436 0.08858229 -1.9505209 -1.6824305 1.9884158 -2.5979626 0.84621954 -0.5870508 0.7837771 3.8798788 2.6476705 0.8464781 -2.1693516 -2.171598 3.3700023 -4.8581696 3.6277046 0.22600403 -2.4163544 0.716998 1.4915562 0.27966836 -4.7186027 -1.8833829 4.7175426 2.4659104 -0.83780855 -1.2530279 4.009691 5.1849256 -2.012093 -1.4307166 -3.2910483 2.706036 4.0378265 -4.3853803 -1.3903239 1.2536745 -2.9257932 -0.14195238 3.2048223 -1.5060297 -9.1658945 1.3957369 -0.9175117 0.7965472 2.9947298 1.3761237 0.006875173 -3.9426963 -2.537489 2.1170108 -0.31474558 -2.263994 3.7824419 -0.7169391 3.3570065 3.76203 -0.3133042 -2.3010411 -1.2552013 2.190942 3.0229628 -1.075139 -0.32051396 -0.8533014 1.9856521 1.3689002 -0.85108584 1.2626324 2.4066553 -1.5648528 -4.5228324 -2.198844 0.92026365 -2.455493 -3.814867 1.4578083 0.6673095 1.3793827 3.4384148 1.7021706 0.8249484 -0.1299429 -2.555332 -0.090226345 0.5472074 -3.5468247 -0.100691564 -0.75814813 -0.14578746 -2.9729624 1.6756883 1.5192074 -2.058516 0.8375438 -0.33536133 -1.4341758 4.2058043 1.3561655 -0.6578351 3.98873 0.84665143 -0.7692567 1.0811768 -2.2643743 1.4102448 1.9439456 0.8917308 -1.9339617 -0.118722074 -2.3372827 -3.4635422 0.45655835 -3.0155976 -1.1221181 3.8912554 -2.2489083 0.56060857 -3.5671494 2.2258685 4.5861006 1.5350039 -2.0401394 -0.3016611 -0.70347273 -1.2225757 -0.42648214 0.7677928 -1.0858326 0.1337355 -2.1829193 -1.4702286 -0.699475 0.8575016 0.10932201 0.5685481 1.2412938 -1.1131941 1.236851 0.25926656 2.7317028 1.7787917 -0.0576742 -1.3445421 -1.5127525 2.3117878 -2.8975565 1.0140961 -2.7582545 0.40202242 -3.37607 -2.6827238 0.8873514 -4.7997847 1.9036341 1.5208943 0.24616225 -0.0028987825 2.9131405 1.3130486 -0.8602014 1.5426077 4.391475 1.947346 -2.4568882 2.8659139 4.2216406 1.6879762 -0.9745529 -6.250758 -2.0298169 -3.7894833 3.1003065 3.1544044 -3.0464659 0.94788367 0.91983074 3.4348404 0.3416243 0.38872567 0.85541135 3.329675 -1.0396607 0.05305817 -2.1420116 1.0592451 -0.25224847 0.011920102 0.51106876	2,4-dihydroxy-5,6-dimethylbenzaldehyde is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 5 and 6 have been replaced by methyl groups. It has a role as a Penicillium metabolite.
71464526	-3.0502515 7.5454326 -1.0134058 -9.777421 0.5935229 -15.268652 -3.2087018 5.0683703 -6.498986 1.1932393 5.3090835 -10.042866 1.4644594 -1.2707812 -0.059226282 -6.1361585 0.89538294 -0.7324256 -13.443114 8.120322 -10.284766 -7.5739017 -2.1524408 -9.391657 -3.4991422 0.56112665 5.326438 7.1356497 -5.8639646 -10.384694 -1.7697859 -5.7037244 1.9266917 8.066657 3.1670468 6.862004 -0.5827657 6.800895 0.569039 12.753523 -4.5680532 2.3507676 -1.4690638 -2.331775 -13.325569 -2.3775053 3.1190405 3.1749125 -3.9473858 8.954757 8.89448 4.8936567 1.7358177 6.37772 4.722568 -2.2363653 3.9786978 -1.14253 -3.2974412 -3.9022534 -0.9544147 -3.5065522 8.368047 3.750106 -10.484514 7.8276978 5.2920265 4.5465937 -0.5557271 2.4227724 1.4489869 9.528916 -10.009354 -0.3819031 -5.6735697 -0.61572844 -7.4309554 -0.28570485 3.428783 13.465142 -8.349137 -6.835987 -4.4489975 8.165697 5.3638506 -5.3513126 1.1147151 4.6591673 6.9638753 1.2656052 -2.8675368 -1.0736166 -3.495431 7.5506167 -1.3454365 2.6034245 0.34054112 -1.6669118 -11.018068 1.0750742 1.4167082 0.52436775 -7.8136787 -7.9239483 2.8169212 -6.001443 -1.8739196 -2.7890291 -1.6288885 7.0405264 -6.490332 -9.271397 -9.357842 2.0637827 5.3029532 -5.2765746 7.5915394 7.359065 2.9048655 9.604017 3.4804752 -2.740738 -8.460476 -1.1650493 8.419921 -10.017503 13.502919 14.454716 -0.10585322 3.83505 16.384104 1.1637248 -11.607628 9.98992 10.512071 -1.6045035 -5.9150224 -5.923076 15.217988 3.5450811 -3.126603 -4.862413 1.7553041 9.490516 16.408926 -14.168332 -2.031672 5.725755 -10.8761835 1.3083785 7.389081 -2.4108317 -12.24441 3.235199 -1.4513505 -0.26695943 11.322604 3.7274537 8.839519 -8.67726 -11.567428 0.84277093 -4.616386 -10.590145 4.396327 -11.995294 17.615694 5.4764056 -6.249611 -1.594632 -6.012225 5.690987 7.0722356 1.2060511 1.8831778 -5.9669776 15.120834 11.146898 -13.205768 -15.702816 12.948186 -4.628018 -7.739635 3.5635145 9.716935 2.880982 -8.747166 3.9249325 4.7649374 6.7106514 16.15945 7.3297977 3.674273 -6.9790506 -7.1997795 1.7103965 7.810155 3.241978 0.9993706 -4.089261 -6.466891 -11.391886 3.698194 6.423756 -2.0808792 -1.7187103 8.185634 3.9973595 10.406735 8.03674 1.9936879 5.5476027 1.8010616 -1.1049014 7.8385477 4.0409875 -11.230896 1.1562586 4.1205626 -0.69450486 1.4623948 1.2647758 -8.529822 2.5195606 -14.983986 2.373474 -1.0254812 1.4544683 -6.8376727 4.503021 1.1591247 6.413208 -8.700283 -4.348769 1.9041188 3.753478 5.914629 -0.83021826 -0.74973464 0.8757487 6.4042406 -0.37565833 -3.3039105 -1.9090148 2.9363167 -7.8272066 0.25186852 0.093675956 -7.192624 4.346274 10.759463 7.0997806 -1.780759 4.5814176 -7.7892356 2.3945603 11.695715 -7.1318645 4.9819317 -4.063489 1.5930654 -9.403258 -4.299854 1.171433 -1.7344941 1.1548316 4.2405214 6.075372 7.472082 -3.6215837 -1.8448952 0.68631136 4.6779 11.499937 13.159642 -5.0640216 0.8673984 2.5617137 -4.805049 -3.5661466 -8.975121 -3.4687161 -2.907174 6.648264 8.729082 -3.2931852 4.08493 1.8570168 5.7047286 -5.59733 14.254006 -2.0688188 8.723009 -7.028869 -1.9166423 -8.577555 1.797757 0.82739633 6.942002 5.979999	Ala-Trp-Asn-Asp is a tetrapeptide composed of L-alanine, L-tryptophan, L-asparagine, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-tryptophan, a L-asparagine and a L-aspartic acid.
79764	-0.40429965 -0.079662845 -1.031921 -0.33836675 -1.2820455 -0.5635474 0.47500065 -0.4209419 -1.4194489 1.3994305 -0.10988353 -1.4399484 0.63084054 1.6110876 -0.49316025 -2.416706 1.7427964 0.4130099 -3.7615016 2.2118728 -0.8178571 -1.3135511 -0.7027532 -1.411134 -2.24218 0.6851937 -1.2317641 1.2760781 -0.8578926 -3.3781319 -0.8599042 -0.15900005 0.6657568 4.4459634 1.7610568 0.5311487 0.24742608 4.134898 0.36314607 1.5683914 -1.0018673 0.54023576 0.010583386 -0.94913197 -3.7703342 0.13938516 0.75259674 -0.5635991 -0.7381055 -0.19064201 2.2951252 -0.17946953 1.5160064 1.8803002 1.2740699 1.189473 0.49320206 -0.5238683 -0.4136725 -2.1995652 1.3974833 -2.9409707 1.756575 4.4760127 -0.65918684 0.25672102 0.96347576 0.3619591 1.4017394 -0.99994826 -0.16062236 1.5399375 -3.8104017 0.11364748 -0.8216525 -0.8815289 -0.60802794 0.36858767 0.9466595 0.14332147 -0.055972464 -1.0438645 -0.6402796 2.8800082 0.5432314 -0.5691164 1.1764603 1.4060352 2.5131462 -0.37349522 -1.931624 0.15919909 0.3989222 0.051196426 -1.202841 0.855444 1.7180998 -0.24004944 1.3201814 0.55348414 1.8322974 -0.49996126 -0.20924021 -0.87349164 -2.3811972 1.6929674 0.9123671 -0.24202287 0.32713917 4.533024 -1.9333882 1.6464753 -3.600367 -1.8463806 -0.63882494 0.7972587 0.2410911 0.96655786 -0.5036496 1.7486656 1.9353822 -0.83227545 -0.7738113 0.48279092 0.53027403 -4.040928 3.422099 2.6511645 0.460678 3.072815 2.2660074 -2.313602 -2.0730739 0.7729812 1.7517209 -0.26653415 0.60155207 0.6306762 3.7380977 -0.85995287 -1.2054907 2.148617 1.0889246 0.68522257 2.8700626 -4.0463724 -2.233489 2.746608 -2.492616 0.4062749 -0.7380028 -1.9896405 -2.324446 1.7962527 -1.6177411 -0.08339991 0.61871517 3.1218395 3.7586493 -0.5220765 -1.9812657 0.25401562 -1.4414653 -0.5295388 0.5867064 -1.1051111 3.376678 3.0007102 -1.4680535 0.8766359 2.2395418 2.52582 1.3595141 1.4410458 0.65857935 -1.5905675 4.9830923 1.5466077 -2.3603153 -1.9129604 1.3457556 -0.3669645 -0.3920088 0.36939013 2.3553865 1.394265 -3.8394568 1.8882304 1.2537675 1.5359163 4.652507 2.0974107 -0.6634388 -2.4905436 1.0639129 -0.4630813 1.231 1.3117425 1.4210212 0.09792324 -1.8433819 1.3509607 0.5269426 1.564135 -0.99873334 -1.6420937 0.5851787 0.18632269 1.8218225 1.200133 -0.45532012 1.8575945 1.6219485 -0.41796488 3.2363014 0.98178566 -2.542665 1.3535129 1.0998541 0.57919204 -0.44158822 -0.1866889 -1.6494687 0.08789167 -4.3239346 -0.5492384 0.05046209 1.0780561 -0.51188546 0.47744337 1.8860881 2.5007415 -1.8645144 -2.3324993 1.3593922 2.5372124 1.0127605 0.43345404 -1.9940284 -0.71594685 2.147522 0.41940692 -0.6904713 0.7529216 -0.96437156 -2.2261415 1.3113966 -0.6324351 -3.2115426 -0.25879914 1.4620124 0.7619583 1.226452 1.461266 -0.28660005 0.50781757 2.437611 -0.59701604 -0.7090659 -2.9179184 0.356292 -1.2510061 -1.814181 -0.041504696 0.8724228 -0.34141734 0.9393821 -0.53834045 1.2870833 -1.2560332 -1.6144694 0.3309633 3.690313 1.2989281 1.5248746 -0.57623285 -1.143383 1.2515728 -1.4990714 -1.519613 -1.7668791 0.7330148 -1.0082654 0.32388592 1.3069472 1.0608941 0.7255629 -0.5598415 0.14138494 0.54847664 4.297495 -0.78493583 2.6016505 -1.7226797 0.081216395 -3.2537854 -0.8004182 2.7327642 2.7676432 0.383018	3-(trimethylsilyl)propionic acid is an organosilicon compound that is propionic acid substituted at position 3 by a trimethylsilyl group. It is used as internal reference in the NMR spectrum nuclear magnetic resonance for aqueous solvents (e.g. D2O). It is an organosilicon compound and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(trimethylsilyl)propionate.
135911934	-0.9387155 14.256969 -3.2199354 0.3654066 2.3867607 -13.17155 -4.3954554 6.0779805 2.4487925 4.1880646 5.6191053 -9.694205 -0.991541 11.884322 2.576356 -2.2080803 2.803053 0.3501534 -20.817253 8.770411 -9.214825 -9.262903 -9.648222 -6.7746143 -8.005165 2.7664356 0.17330983 6.6552176 -0.7377485 -6.036826 1.0061191 -0.8216171 6.3291345 9.91035 10.210947 6.337476 0.77130187 5.464496 0.2619508 -3.3439546 -4.460905 3.4060585 -3.5404274 -4.964487 -6.4544616 -1.4922842 6.4849424 0.48089665 -1.2117504 7.402288 9.606962 -2.1607513 6.1540904 5.0974145 6.1801815 -4.1919355 -1.1377821 -2.9407852 -8.270336 -3.2383714 2.0393693 -1.330338 2.4107714 5.584846 -4.022055 0.1720713 2.227608 7.307657 -0.90412986 -1.1700019 1.5883542 4.4374514 -9.892145 0.19844353 0.4455719 -0.9724711 -9.686475 10.07801 7.5033603 6.6400995 -0.8103414 -9.50245 0.8689166 3.7383351 -1.7135276 -1.1028271 8.050129 1.6497055 9.19095 -6.5573125 -3.6083994 -4.792 1.9760363 0.5553554 -3.1557214 3.6463726 6.535962 -2.9009511 -2.106925 -0.44261423 2.5763142 -2.6246114 -13.503049 -2.5053654 9.009535 -1.4008746 4.44418 -0.5492301 2.5729945 6.413027 -8.166816 -3.1427279 -3.6998322 -3.9177158 14.497634 -6.097634 2.3115983 -0.3721851 6.416727 9.29175 7.7482386 -1.4720664 -17.53043 -3.2338977 10.338705 -10.66682 15.76701 7.5953426 -3.7362604 10.194843 7.1164365 2.2574437 -13.371326 8.116707 19.914268 2.1517205 5.2592 -3.186362 11.984437 13.1734 -0.32760432 -4.980118 2.0126479 9.900406 15.435244 -5.2567554 -5.5166674 13.127536 -13.175001 2.3723454 12.134968 1.1487519 -21.817417 0.32169306 -3.3529992 0.37553877 16.977158 5.7384133 7.585218 -11.195654 -6.3278527 -0.27268043 -14.127674 -3.3458064 8.1655245 -7.9760685 18.914236 6.773085 -6.0095315 -4.5310555 0.3074725 -0.19341204 11.133207 -6.9928236 3.0755658 -2.1633997 9.651334 4.6262264 1.2241855 5.249701 -0.3115958 -2.5242548 -5.610659 -3.3565621 8.772233 -4.15943 -0.0289061 -0.98510605 2.8783398 -4.0120506 11.6501255 3.8223343 0.3266173 -2.2580655 -6.795954 4.8763633 3.0424073 -2.229714 -2.3905983 -2.1427386 0.7381071 -11.131632 7.080039 9.232359 4.997424 4.80249 0.38429353 -4.7489824 7.9531384 6.6840844 2.013212 9.168494 1.986812 3.2741144 5.4135666 5.6764097 0.44139403 6.5061026 1.1385622 -4.5273876 1.0037938 -16.80298 -6.647057 2.0658863 -10.257272 -7.4554353 2.2203147 -6.794936 2.60423 -4.564251 -1.9816288 8.045633 0.6478468 -0.584627 -2.9339168 0.052891254 6.35282 -0.45433167 2.2003434 -3.086896 2.1413543 -8.925424 -5.7110405 -1.2771459 4.07644 -3.1089838 3.4085424 -2.691856 0.5810067 2.1289597 7.876988 5.3851843 2.6138837 5.227755 -2.1681633 5.540134 3.620944 -14.067548 -2.6035936 -3.4975653 -4.916319 -6.185277 -5.7892194 5.199598 -6.2643547 -1.2974559 3.234263 1.7188027 3.9521523 2.5269768 1.5976 4.437217 2.7574415 0.56890076 13.974487 2.1483955 5.4387436 -2.6184583 3.1072795 0.6175858 -2.6621299 -9.251087 -3.4713585 4.8932886 8.006549 -9.4314995 -1.6036696 -2.116341 7.841454 -3.6815662 1.08799 -4.9155116 12.765232 -3.8827739 2.3459198 -8.539431 -0.2347046 -0.034438305 1.8445861 5.278779	N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate is a C-glycosyl compound that is N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline carrying a single monophospate substituent at position 5'. It is a tetrahydropterin, a ribose monophosphate and a C-glycosyl compound. It is a conjugate acid of a N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate(2-).
126843455	-2.8191597 13.565828 6.2465286 -0.59693056 2.3423903 -33.689816 2.3754406 0.15597057 19.572285 6.1459527 -2.7332144 -8.905961 -17.305084 11.84771 7.3309712 -4.413075 8.427442 -12.414848 -39.974453 18.840979 -9.876869 -22.740107 -17.673782 -9.601745 -15.416666 4.875064 2.2205558 9.731478 1.8423448 -8.234116 2.8938081 -1.6543909 5.722766 15.124038 28.852448 -0.108264804 -8.441788 17.299551 3.2946835 0.70468533 -19.224312 4.938093 -4.0832696 1.9593279 -5.6849694 0.6408385 -2.190425 11.288105 -1.9169648 34.201027 10.346572 -4.716141 15.148168 1.250557 23.464241 1.2415292 -5.843946 13.774416 -5.9288926 -4.399141 4.9080124 -12.166132 1.7715684 9.850094 -9.680254 -0.6374371 6.0194883 7.1583357 -1.8953357 -11.647035 1.442265 8.784625 -14.726571 7.5759983 0.06260058 -11.242519 -26.79147 20.223505 -1.9669421 5.7151146 -14.083207 -12.471397 -7.706686 5.458379 8.797388 -3.311534 13.891035 5.81003 13.216332 -6.43339 -1.7824405 -1.3551207 -2.410333 4.141438 -2.9536202 -9.9857235 12.321583 4.5451083 0.8450724 -4.84515 15.1647415 -0.8139074 -21.334522 -0.616805 15.012614 7.7450457 -0.33455405 1.9173651 2.7144966 7.171768 -11.739264 10.086631 6.9702206 -3.9433649 23.996403 -16.008963 -7.040731 8.069257 17.09177 13.528725 16.496626 5.8782277 -20.93113 -6.221356 8.625788 -33.04392 26.132864 13.048236 -20.935617 12.796878 0.8116869 4.0183153 -17.263456 25.664553 35.88447 8.79624 9.325276 -4.414098 24.789845 21.815536 -14.6654825 0.39033425 6.982622 6.733906 36.518944 -12.886299 -14.466102 27.19041 -21.62827 5.374975 16.884989 6.8636007 -13.145716 4.7703123 -1.9911929 12.649091 31.380558 16.349215 31.380451 -7.308748 -29.920933 1.6940985 -13.444644 -1.0652072 10.036051 -4.8719544 48.132675 12.013671 -16.1828 -0.3467112 13.368381 17.744543 13.304273 -5.6363106 -4.6747427 1.3434703 20.992664 18.902643 -6.6941504 -3.8005564 -17.022554 3.516113 -17.5448 -1.393941 3.814224 -5.201117 6.331648 -14.29001 5.3821063 -1.8514448 12.350521 9.900797 3.7303615 11.183077 -0.1954214 12.505807 2.8175116 2.6544948 3.5645468 2.7932377 0.53655654 -2.1508677 9.910506 22.704666 9.032562 -2.0292096 -5.4325595 2.0162177 -1.2426606 14.301629 2.5043268 -4.1600404 -13.354387 -8.174898 -7.402669 13.421415 -4.1972284 -0.18863931 7.848092 -10.556697 -4.619904 -3.8008237 -0.45421284 15.530552 -7.996654 -17.257305 -16.623602 4.158082 8.125321 6.475743 0.82637125 5.521031 4.4911823 3.090325 -4.1903653 3.2248573 20.444752 -0.6845355 -21.81728 -9.451681 -6.1054955 -3.737492 -1.4550177 -1.5967054 14.446378 3.1169684 2.628681 -11.398871 -3.645848 -3.4585288 6.393716 4.8665037 -10.979667 9.441883 12.022426 14.15296 0.66922283 -26.621439 -10.469135 6.0745554 -12.015134 -10.484193 4.7729187 -1.4254797 4.793368 -7.9952617 12.93087 7.2966237 14.966636 -2.7779686 0.0042572618 2.7459478 2.4682007 1.0190508 26.023596 24.355808 -2.3180974 -12.419978 10.265457 9.971755 2.401697 -7.592885 2.8119593 -1.6508707 17.077461 -15.002405 -9.459012 -7.0149603 19.688744 5.535733 7.354607 -9.270542 28.273258 -2.3586962 7.8613515 -23.517885 -3.3629785 -7.272128 13.54749 6.595714	Alpha-D-Glcp-(1->4)-alpha-D-Galp-(1->4)-beta-D-GlcpA-(1->4)-beta-D-GlcpOCH2CH2NH2 is a beta-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide consisting of alpha-D-glucosyl, alpha-D-galactosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->4). It is a beta-D-glucoside and a tetrasaccharide derivative.
72193756	9.005835 27.185133 5.542137 -11.840023 6.7116528 -29.171545 -7.677716 16.9569 -3.6585796 19.452463 25.345573 -20.801847 2.3831959 9.24975 7.0103498 -10.602912 10.714964 5.697172 -43.495506 15.901057 -20.874216 -19.107107 -17.29709 -26.143196 -20.719013 12.574954 5.9685087 28.411167 -12.114412 -18.852566 0.86399984 -5.280904 -0.62597203 19.809696 31.363459 15.136249 2.4735303 29.012726 -1.2694542 8.662709 -10.727282 -9.128547 -7.460391 -9.051631 -27.847902 2.4372773 6.3053823 2.7006078 -4.4247346 15.4787655 27.695541 5.894104 19.215319 16.220102 20.874243 -12.114392 2.1495082 0.6323786 -7.1610727 -17.765066 4.635405 -23.064005 11.610914 29.548246 -0.4488266 0.08843123 7.054527 0.63741946 9.347558 -4.662264 3.9407344 4.9290996 -24.793476 12.804775 -2.0195916 7.093278 -19.55958 18.066696 9.861247 8.740227 -13.925554 -8.204451 2.4291544 19.684204 4.2826653 -4.4333944 12.711854 6.5430846 27.975834 -18.455132 -2.0302882 1.910799 15.463289 0.3232798 -7.4781027 -1.6315085 12.988168 -2.0504644 8.880717 8.493864 14.998137 11.706469 -17.423433 -3.573101 -8.686396 3.7082682 0.7776814 2.759156 11.95871 29.665997 -22.88205 -1.7789167 -22.979374 -6.979472 13.025291 -1.6345168 -10.353727 9.880331 20.13907 22.834656 30.988209 0.8101944 -23.458698 0.26977473 19.187664 -39.27181 36.835335 28.67525 -9.316522 30.24224 24.02278 -7.224392 -21.96016 22.091225 34.615215 -5.433819 11.086148 1.0571715 38.499634 18.843105 -6.252857 -5.3925257 7.2664995 20.99543 36.450836 -37.91735 -10.731878 36.03053 -32.063454 3.5094004 15.976225 -1.7512136 -33.040287 7.243031 -11.171248 8.476336 20.936258 29.917858 38.154724 -14.45145 -24.118813 6.382033 -24.19597 -15.389673 18.214853 -9.059012 32.96356 21.570377 -18.500866 4.2355714 7.4277577 19.770561 11.651133 -3.5217705 0.6488472 -3.8911786 36.716084 12.330604 -11.469096 -11.872899 1.6756064 -0.0336069 -11.140418 -1.8207912 23.388973 5.079845 -5.3914666 -5.912348 8.82745 6.3488817 16.997343 23.423294 2.79339 -6.3858433 -2.185574 13.383912 7.742115 1.3896753 3.5972042 0.8062524 -9.101892 -8.939001 14.929236 15.393125 7.373869 -3.2930782 2.8140507 -8.260575 14.394101 10.922527 0.6864117 6.9007945 7.7805285 -6.4016476 3.388804 8.418533 -6.039294 2.2914448 19.413916 -7.1766586 -8.143468 1.2540715 -13.041375 12.196652 -34.495476 -5.1104383 -14.574445 0.3379871 -3.7499437 4.997876 4.148791 14.360738 -8.6407585 -10.654851 2.2749152 1.6484069 28.654514 -6.0125065 -11.57501 -10.307616 3.2814744 -1.8122195 1.4684229 -7.9199195 13.616727 3.77623 -0.8247144 -9.6371975 -8.520184 11.433888 22.91614 9.302506 4.1666102 3.845501 0.9569644 2.506572 14.135181 -24.758738 -14.556271 -7.3783894 0.94235057 -14.4121685 -7.645727 -7.141314 10.1154 -1.8227413 14.7586155 -2.7853615 18.010735 -9.181517 -5.2129493 2.7746267 10.961568 -0.49921933 20.523298 19.55294 -5.5422025 -13.045635 9.009423 -3.3645742 -5.7391524 -1.2233675 -11.705066 2.2888682 20.601091 -1.9302806 1.525231 -10.7305975 15.825096 2.0807648 18.51126 -2.4245677 20.441826 -7.3561664 6.799025 -20.783163 1.3793011 9.255259 7.633365 9.839456	(3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA(4-).
52923850	7.9228106 12.348935 4.9985385 -14.006158 7.343375 -10.500664 -7.470911 10.069917 -13.621802 9.950682 20.137001 -16.572067 5.3080335 0.34536326 -0.76306176 -9.970946 -1.2758737 13.463449 -25.143345 0.8707752 -9.512629 -8.23102 -0.005888313 -24.814026 -10.73977 16.637505 -0.45123276 23.771156 -13.360705 -14.052594 1.0449665 -11.427382 -5.549041 11.246232 21.112415 14.846334 -8.041416 32.517082 -4.028555 12.928106 -4.5258484 -20.4435 -5.19694 -7.228801 -23.506907 2.936681 -0.1422118 3.5834503 -2.164732 9.696062 19.470776 6.876488 16.009558 9.242127 12.309467 -18.026823 1.1599246 -2.59845 -1.7567353 -10.3395195 -2.0135927 -23.845512 3.139614 28.196686 12.13936 3.153833 0.8618868 -5.209235 11.238996 -10.731811 1.1458194 -2.7981932 -11.095844 12.846252 -2.8476758 6.1662188 -7.7384305 15.54593 5.5560503 6.2637563 -12.937021 -1.5328406 1.80345 15.916955 2.8763754 -0.88672847 8.388079 6.898114 29.058249 -14.183266 2.73527 11.910638 16.744028 -6.1649594 -3.9460168 -0.9850253 6.6369524 -0.855668 13.267069 16.309479 13.102896 10.184271 -9.705392 -1.5655499 -23.018755 10.944232 4.345635 -2.0291302 10.923429 23.975807 -14.050281 8.474922 -23.196041 -5.052413 5.94345 6.1154604 -8.808823 9.389926 14.130863 20.11191 30.53534 4.877527 -12.198049 0.52157724 12.922132 -43.804962 22.561308 29.444332 0.0033006966 20.762125 25.454113 -18.44766 -10.562551 10.282142 17.354689 -3.940504 11.431957 5.110995 30.296206 3.556589 -13.962405 3.155307 2.2880847 9.423417 26.582155 -34.170635 -7.797089 28.168898 -20.521702 1.4259145 7.152661 0.21779494 -20.188786 4.8138237 -11.828595 10.19899 8.673355 25.242361 35.325897 -3.7540658 -21.724232 9.614922 -13.607504 -15.896682 21.498857 0.9970314 10.367274 23.367916 -11.034348 17.590317 12.666923 22.166304 -1.9316452 3.7029722 -4.310559 -0.8608818 34.81176 9.035662 -22.904783 -25.166107 1.8446914 5.956618 -10.848116 -3.3891675 16.490223 9.458874 -7.260132 1.8509691 10.477875 17.535612 7.4287987 30.865093 -4.034248 -3.198913 0.56131446 4.2090597 4.0442963 14.085726 10.28356 5.3034787 -14.570311 -1.4221121 7.2384834 5.224154 9.185663 -12.5973835 1.1589205 -3.4179747 2.7721279 2.0175216 -12.223279 -2.0035207 10.747296 -20.582354 -1.314605 -2.0719082 -8.947048 -2.6862776 21.802254 -7.9789567 -8.411907 15.873225 -12.911821 8.211124 -39.6752 3.2586253 -14.516557 -2.4062548 -10.475712 14.068975 6.4598637 7.508642 -9.769556 -13.150972 5.2775683 1.2907254 27.137257 -2.1410284 -13.875081 -1.887979 -2.00314 -4.1954465 8.203747 -8.261668 7.2759137 8.529103 2.681044 -3.0657997 -6.929263 20.428219 12.158305 1.8349143 0.7318758 2.6473017 4.9810376 -6.5945544 14.241428 -16.187307 -16.214027 -11.306162 7.8446255 -11.767384 -2.609477 -12.23088 17.395939 -0.04965131 4.7550435 -13.756455 17.253391 -7.4702296 -12.687652 -6.2046285 5.5888133 3.4917552 4.109937 28.629992 -6.8271594 -10.490686 17.328602 -10.105558 -8.671426 -1.5163894 -11.171626 -2.8079875 19.293623 11.291131 6.4089026 -7.115327 12.940379 11.806212 17.020401 7.362614 13.585132 -3.3997374 13.4879055 -13.763058 5.4225593 4.6136837 7.2107525 11.337071	1-eicosyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-40:3 in which the alkyl and acyl groups specified at positions 1 and 2 are eicosyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-40:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid.
440999	-0.36750355 1.1997391 -1.2865567 -1.047145 0.91285795 -1.9245055 -1.0288248 1.4104867 -1.4718996 1.5066172 0.9720901 -1.8902934 0.65974545 -2.640159 -1.0345783 -1.9576826 0.10153982 -1.200336 -3.2646947 1.1608723 -1.2499844 -1.5332996 -1.2332938 -2.2128894 -0.13867724 1.0868492 0.78920245 0.87346876 -0.7245599 -2.451705 -0.42338377 -0.9481764 0.5357476 2.5415175 1.1087332 0.57617104 -1.286412 1.3600079 1.5037925 1.9310453 -1.5007371 0.15108153 -0.7558807 -0.50229824 -2.824439 -0.25883377 -0.6197611 0.82542086 -1.0070134 1.2659957 0.55892277 0.43729812 0.54549044 0.9696324 0.41236812 0.10496318 1.179834 -0.85783076 -0.6653197 -1.8755122 -0.06688544 0.4080335 2.1260757 0.096980624 -1.757296 1.444337 1.5411205 1.2176352 -0.9788996 1.0273826 0.82327276 1.899977 -3.0769367 -0.24975054 -1.1145686 -0.28914818 -1.0371428 -0.025103375 0.7156815 2.6020975 -2.0093029 -1.6797081 -1.8993558 2.483441 1.6196306 -1.217558 -0.4822658 0.8084266 1.3967577 0.0981949 -1.2346438 0.54148674 -1.1270732 1.7169532 -0.9787547 -0.4472103 0.37871557 -1.3422525 -0.4307438 0.5355231 1.748723 0.5707082 -0.68843645 -0.091397025 0.71324724 -1.1006655 0.7445729 -0.4184373 -0.13309026 1.4919983 -1.2837718 -0.42132503 -1.4277546 0.48110822 1.6141701 -0.79287297 1.4204974 0.7122408 0.11172199 1.5678586 0.21240221 -0.47794324 -1.6630306 0.15710433 -0.43943003 -1.7053906 2.320794 1.8260688 0.26708397 1.2269866 2.842248 -0.6366706 -0.98915076 2.3284173 1.2621529 -0.69704187 -0.9206932 0.18197425 3.3819256 0.8356301 0.57847476 -1.027612 0.4356837 1.4129239 2.087219 -1.9551175 -1.6258823 3.0440223 -2.448006 0.12475734 1.3908056 0.46569216 0.067006 0.4223489 -0.6023627 0.5073011 2.9498305 0.90281963 1.1119205 -1.3321037 -2.2276373 -1.0685294 -0.9976687 -1.0320244 1.2925973 -1.9829053 3.2581089 1.6977094 -1.5262558 -0.45504498 -1.2141068 0.53346705 1.413635 0.07919887 1.0598725 -1.0929608 1.8614409 1.6023164 -1.7429236 -2.6241214 1.1759815 -0.8265784 -0.9674121 -0.16894387 1.3918115 1.1337912 -0.66231394 -0.48225197 1.0769773 0.8821625 2.8787322 1.6157736 0.43613207 -0.4026621 -1.6492891 1.1979342 1.3814126 1.0606356 1.2629602 -0.55033857 -1.565663 -1.8578484 0.85946125 1.5557522 -0.5472799 -0.7437353 0.63027537 1.128708 0.5868729 1.2342972 0.13390817 1.0487157 0.37226284 -0.84162116 1.5745059 0.92583084 -1.4164853 0.08966823 0.5811619 0.8880537 0.7946851 -0.061625525 -1.1931618 1.1920801 -2.4999661 0.22949345 -1.0460829 -0.75283235 -1.7092685 1.0540636 -0.68948525 1.0574461 -2.4542632 -0.12748013 0.28272933 1.7673209 1.8747189 -0.38190228 0.5744598 -0.11733607 1.2982173 0.8749448 -0.28321952 0.4691366 -0.3100011 -1.6166718 0.77344286 -0.43937382 -0.2996865 0.63192976 2.4161396 -0.10354941 -0.11685034 1.5352055 -0.3673269 1.314484 1.2658974 -2.2910178 0.6961401 -0.9501961 0.33334213 -1.6208596 -0.5184003 -0.3123951 1.2579033 -0.3861062 1.3878721 2.1512074 1.9143503 -0.38246492 -2.0494459 1.0003834 1.6806691 0.41051573 1.0051253 -1.0887688 -0.051768593 -0.08731547 -0.082418695 0.031077899 -0.62142396 -1.5065621 0.29735982 -0.5407874 1.6343386 -1.137552 0.07383475 0.80177677 0.1980401 -1.5521817 2.8580542 -1.4437003 0.6279733 -0.1879294 0.531214 -1.9761227 1.2325323 0.9338976 0.63866895 1.429089	N-(aminomethyl)urea is a member of the class of ureas that is urea substituted by an aminomethyl group at the nitrogen atom. It is a conjugate base of a N-(ammoniomethyl)urea.
91825592	-6.649106 13.7857 7.624655 -1.580662 1.095495 -40.20491 5.0548167 -1.4705796 24.330166 9.222525 -0.8589282 -9.833603 -19.931372 13.2725315 10.751311 -5.454176 11.331159 -18.444374 -48.43097 22.87867 -12.055352 -31.311316 -22.805265 -9.795499 -17.855846 4.468301 5.3040557 12.715075 3.4308727 -12.529729 5.3585844 -4.0894885 5.8428392 17.989168 34.527096 0.13642532 -10.844267 20.887972 4.7606406 0.3434605 -22.047173 8.596901 -4.124968 1.8846908 -6.1412 -0.50810444 -2.1964333 14.639993 -1.9229002 43.151962 14.699845 -6.601711 21.036465 3.0470545 31.736473 0.47531384 -8.286308 20.642939 -7.8434877 -4.4339466 9.234781 -14.6778345 2.4708672 11.184444 -13.066187 0.23345715 9.6008 8.646891 -1.4394276 -15.45092 1.3780364 9.251207 -22.341732 8.802108 -0.26299244 -14.036673 -35.570225 22.491047 -1.0527205 5.2429104 -20.427994 -14.481801 -11.382968 6.415925 11.852047 -5.2221737 18.15851 4.9346576 16.458572 -6.744341 -3.1108599 -0.049085017 -1.0191396 7.7525005 -4.327938 -9.726675 17.40267 6.1352587 0.7821945 -7.871675 20.217216 -2.369252 -27.995855 -1.0726665 18.92291 8.467081 -3.3552916 2.3862002 3.0976727 10.713763 -15.728006 12.889459 7.604897 -3.9335515 29.624722 -19.891144 -8.21706 11.357222 20.78596 16.525948 18.689615 7.255621 -22.57814 -7.599118 14.076595 -39.853905 33.939945 16.327253 -25.661173 16.64059 -0.02764554 8.989419 -26.427551 34.818954 42.938427 9.047666 9.941489 -7.455598 32.409294 28.360626 -16.945452 -0.79765964 7.2326107 9.163486 44.42794 -15.637905 -15.755954 33.304653 -26.300102 4.1077056 17.287048 8.739907 -19.759094 8.736036 0.2608671 10.690554 37.687122 20.246696 40.46885 -9.345961 -37.874195 2.2032304 -18.123276 -1.042182 11.974853 -5.3523583 56.5149 16.301886 -23.387907 -0.3963169 16.54483 23.488657 16.548553 -3.929808 -6.8953266 0.60500157 26.56093 26.54436 -6.646749 -4.660989 -22.008736 4.619781 -20.056301 0.6804385 1.7543046 -7.872582 5.303395 -15.996403 7.5101357 -1.6644855 13.563231 10.883196 5.468863 13.766563 2.1494744 14.32346 3.8713965 1.9724778 4.6653185 5.033552 1.8416052 -3.2829463 11.2149105 28.007782 10.496201 -1.7858922 -4.4519825 1.6903433 -0.8459708 16.139896 4.0594006 -5.6659846 -15.262364 -8.152087 -10.633333 17.326294 -4.268469 0.4581774 9.437687 -11.936214 -4.5491834 -1.3191707 -1.641267 19.549623 -8.657173 -19.42793 -19.665215 6.9569564 8.992061 10.520373 -0.18269801 5.250991 5.16261 2.850993 -4.9314237 3.0223067 21.339264 -2.066021 -28.674776 -12.850876 -6.4012074 -2.0142899 -1.156275 -5.5032024 16.971687 5.1337466 3.8378568 -14.360368 -5.6350226 -4.916364 7.4638505 6.8433366 -13.285782 12.220234 12.916809 16.838432 0.49751687 -29.577703 -12.660638 8.252194 -14.698464 -12.996902 4.709912 -3.0023608 4.0312247 -7.938128 14.119365 11.951345 21.310509 -4.6029415 2.3987567 0.27201548 2.859049 2.3234105 30.829811 27.804115 -3.8271492 -13.643512 14.997556 13.679928 -0.149593 -5.5427084 5.3376403 1.4464388 20.011005 -18.410557 -12.104472 -8.047879 25.117264 7.018657 10.653305 -12.755216 35.31621 -3.8528028 8.4998865 -31.16002 -5.4051914 -7.80441 16.955606 7.738466	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino pentasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue linked to the reducing-end N-acetyl-beta-D-glucosamine residue.
86289343	2.4261327 7.524348 -1.3411037 0.17813401 -3.6584651 -7.316115 -6.1131344 -1.5557992 0.86334383 5.2715454 2.8906057 -1.8022231 -0.14409856 5.84394 2.6282344 2.322765 5.9653563 -0.35634255 -7.9053183 5.650832 -3.0084543 -4.7949667 -4.6383023 -3.85022 -4.2735815 0.8815378 0.35001153 7.596723 -0.19188735 -5.284054 0.18746126 -3.0646796 -0.043084554 5.185655 7.0816207 -1.7864642 -0.6392987 5.6513534 -2.4914548 -2.3254876 -5.2669005 4.2655277 5.4102454 -2.5480838 -1.6700997 -5.99989 2.5555265 1.0960253 -0.6576058 5.921279 6.9660807 -5.7133784 6.2868166 0.6101128 3.3733308 -0.09747076 -3.0590837 1.2131426 -4.5843067 0.6011216 3.2322369 -2.201017 -3.0193198 10.273331 -2.9429944 -0.97041476 0.874309 1.2731347 0.5096376 -2.9971983 -3.9240456 4.96798 -5.1741214 0.028954908 3.1477864 -2.9998991 -8.472027 8.884591 4.2954607 6.764501 0.6254132 -1.8889157 0.486244 6.5919423 -1.029031 -5.597952 4.4953547 -4.0545406 9.403179 -2.8006475 1.4141719 -1.7338076 -1.0845029 2.0005455 -2.8919823 4.012075 1.0931026 0.6232972 -3.757428 -5.022659 0.90706515 -5.862617 -8.5979395 -0.33242205 6.9664288 3.0292602 -0.94140446 -7.5362105 -2.984328 6.285952 -2.5666885 -1.8632998 0.40269762 -1.7039676 9.657563 -5.215719 1.7019476 3.876992 4.8540444 4.4454474 1.6147708 0.85120046 -5.2653413 -1.388273 9.665 -12.523791 9.904728 4.442302 -0.88425 7.638619 5.197841 -0.40191966 -10.2263775 6.1140714 11.299906 3.5438352 2.6692488 -1.6446259 5.3287196 8.710047 -4.1745687 0.6367935 0.41058582 1.567678 8.847281 -4.52805 -4.19442 5.94435 -5.9526625 3.4945111 3.8036888 -0.45600885 -11.672696 0.47578356 1.2679647 -0.6915806 8.009369 3.5474005 6.670394 -6.293317 -8.337978 0.26760575 -6.2789264 -1.807147 -2.3406565 -2.6443777 13.507441 7.0175223 -9.713628 -1.6992778 0.1348703 4.3413415 4.8944287 2.2990625 -0.21114556 -1.7630466 4.0146327 8.95175 -3.436995 2.439997 -0.34157264 2.7168198 -8.025389 -2.7140915 3.6032903 -3.6240387 -4.8493023 1.3819144 0.9687186 1.236019 7.916706 4.6903033 1.1113529 -0.58658236 0.42834985 1.4080102 7.268057 1.1419692 1.674311 3.9245424 4.2187634 -5.508794 4.5726347 6.7164755 5.161386 2.9959426 2.590521 -1.920607 2.3092093 6.0648623 1.3213568 1.6211363 -0.60158074 -4.15371 3.3007238 3.7674537 -0.1585004 -1.0400467 0.028103096 -2.0611503 4.4360213 -9.077207 -2.53585 -0.10938954 -7.2313237 -5.6107283 -2.0740936 -0.94371086 2.7234447 1.6974266 5.572103 4.836816 4.324932 0.2630059 0.39385036 2.0068655 2.2789502 2.7391877 -3.6196463 -3.2913263 -0.59695727 -4.545935 -3.761198 2.4546964 -2.500174 -3.507051 1.6770126 1.5352032 -3.3260093 -2.640986 4.620859 4.37732 -1.1432266 0.68486464 1.0772175 4.284377 2.128955 -6.8267255 -2.3777587 -0.4510216 -3.2304304 -0.15079767 -5.4997416 -1.7865204 -6.420006 -2.7073753 -1.0716547 -1.7144357 5.6002913 2.2606595 0.09300603 -3.8398812 -1.3301997 7.455929 8.792972 -3.0529876 0.8410453 0.51040965 -1.0537778 -3.6583593 -7.5891347 -6.3688407 -4.478683 4.6161203 4.077746 -6.994823 -2.3515344 -2.145536 6.747239 0.8346845 2.024417 -2.5239391 13.488628 -1.8463432 1.6910994 -8.993792 2.182438 -3.990464 2.1997862 5.3646226	17-O-acetylnorajmaline(1+) is an indole alkaloid cation that is the conjugate acid of 17-O-acetylnorajmaline, obtained by protonation of the tertiary amino function. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 17-O-acetylnorajmaline.
5323714	2.1504335 5.663096 -2.1055465 -2.1499605 -0.5069123 -3.6894007 -7.685292 3.3513677 -2.4092112 3.4919496 8.130863 -6.4835167 0.0854655 5.360315 0.98604727 -2.146738 2.375492 0.7613082 -6.244595 3.354687 -3.6102557 -1.6992625 -3.60705 -3.6734016 -3.2656054 -2.569405 -1.2329503 5.0977244 -2.9613693 -3.1494875 -0.878274 -1.275538 2.36937 2.4890134 1.9812903 3.3674612 0.8036544 3.1803112 0.5841022 0.03535927 -2.6966093 -1.1066781 0.17736137 0.6957685 -0.22184381 0.16452713 5.551534 -5.256532 -2.8027909 -1.2850868 5.9138575 -0.7688087 2.1203222 3.1013746 -0.93076634 -0.17262805 -2.6630442 -2.0722015 -4.2269053 -0.35482782 2.9124167 -1.4399178 -1.3656627 0.9556515 0.6746158 2.5035906 2.723618 2.4970963 0.19382256 0.19942401 1.6137435 -2.830467 0.6039696 1.2809339 -1.1618531 -3.1678512 -2.147132 6.341021 7.543671 2.345274 -1.9932953 -6.469638 -0.14636752 2.9328337 1.3069891 -4.313481 -0.30100492 -0.18059023 6.7549014 -2.1353843 -1.3406839 -1.7573804 -0.7554421 -0.4523613 -4.181644 1.3391047 0.83997315 -3.236136 -2.30099 1.2864084 -0.54372215 -1.829674 -4.330948 -2.5669937 1.7341748 1.516581 1.4830674 -3.101521 3.0323803 1.2359381 -5.405326 0.58361065 -1.4063867 -0.47615367 4.464174 -2.5952623 -4.752326 -1.0776428 2.916963 4.188703 2.6219344 -1.2497959 -3.201815 -3.5385475 5.1442375 -4.487265 4.8267703 5.609345 -0.84300655 2.2477322 -0.76471573 -2.494907 -4.7086606 3.1938088 2.890938 1.2545625 2.6564853 -4.6312532 2.581583 3.1440136 2.6299965 -1.1694938 1.6287081 4.436558 6.4444766 -1.2113233 -1.7008505 7.0392523 -3.1479578 -2.6119032 3.1366515 -2.5608153 -3.4253428 -1.8619924 0.043615207 0.027942032 1.6587768 1.2322785 0.87690353 -0.9889599 -3.2155488 0.3130337 -4.429993 -0.6669832 4.0349145 -2.9677978 7.3597965 3.7536092 -3.6688945 -4.608478 0.7062982 1.5421325 4.422872 -3.6116633 2.2025826 0.038089998 5.2142124 1.4681355 -2.405256 2.532756 1.89731 -0.14886805 -5.1024923 -2.0104709 0.8673595 1.8200964 -3.7821245 1.5600618 0.5263605 0.13008966 5.8534813 0.5946234 0.5855766 -0.756161 -6.071081 0.911418 2.8746598 -2.0610664 -0.30842727 0.03908151 -1.5340188 -4.2007236 0.996236 3.690734 1.795366 0.6828404 2.0974092 -3.4422839 3.774317 3.2248883 -1.461225 3.5798402 1.6307561 1.8491948 2.9132056 -1.1182027 1.0896001 -0.59621495 -3.866618 -0.8398112 2.1988747 -5.2113132 -3.5811393 -4.3265004 -2.4436462 -0.8684727 7.4952006 -6.056055 0.82002157 -4.2435474 -0.08318329 4.0238523 3.6647644 0.82138556 0.2596083 0.63374394 -4.014063 2.1115708 0.376225 -1.2700114 1.9952792 -8.091567 -6.0364614 0.9254258 0.41020545 -1.5323155 5.561027 1.3375026 -5.2125974 2.6502502 2.7792308 5.382687 6.6045947 -0.7988591 -4.7613745 -0.7314289 4.1767955 -4.9793186 -0.95687515 -7.3741097 1.1194504 -3.4381294 -2.1152754 2.9715014 -5.3885026 -1.742239 -2.4632237 2.8128164 2.3423655 4.4224563 0.8895288 -0.6816097 2.7852852 5.4651394 7.7140307 -3.327828 3.7126675 2.3902876 -0.7667759 -0.63099915 -8.552493 -2.7433615 -4.7297244 3.9411888 3.9276834 -2.505772 0.06985865 -0.8172689 2.1345818 1.3129885 3.1305296 1.0225853 4.7103643 -2.7094436 5.349739 -2.0393882 -0.17229535 0.11773753 0.5557801 2.2001271	Furazolidone is a member of the class of oxazolidines that is 1,3-oxazolidin-2-one in which the hydrogen attached to the nitrogen is replaced by an N-{[(5-nitro-2-furyl)methylene]amino} group. It has antibacterial and antiprotozoal properties, and is used in the treatment of giardiasis and cholera. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an antitrichomonal drug, an antiinfective agent and an antibacterial drug. It is a member of oxazolidines and a nitrofuran antibiotic.
8376	3.691677 8.805809 0.6865293 -3.3285294 0.39671654 -8.208165 -5.7958493 4.6563387 0.9815387 2.8060112 10.049621 -6.906157 0.9577154 4.09805 1.8826016 -1.3678582 -1.9908161 -0.5878104 -5.596884 3.9546955 -6.507638 -7.0514197 -0.7125884 -4.5957274 -5.1680164 -0.17898569 -0.75029325 3.982458 -2.7598722 -3.5818381 -3.9305432 -3.1940162 2.3956428 2.319279 0.33183646 6.6746087 -0.99312574 6.1822743 1.0349321 3.3437977 -3.0123897 -3.838979 -0.5039761 -1.258927 0.8031407 3.203602 7.3342257 -3.6759107 -3.6350212 -0.31949168 7.664722 -2.7915168 2.6748612 5.8337398 2.280706 -2.3232512 1.6939867 -1.5548313 -6.197104 1.3503973 2.7476544 0.027006522 -0.06572144 -2.014738 1.7549446 2.943199 4.3737187 5.0081644 -0.064479485 0.05586329 2.046257 -4.9016857 1.4035105 1.4848877 -2.7167125 -5.926236 -0.8460033 3.7053807 11.242797 -0.5864186 -0.43166208 -8.241856 -2.7653313 0.11402281 2.9672868 -4.9696875 -2.0752864 1.7718464 2.7901824 2.82478 -1.2645631 -0.31524748 -0.40254402 1.1292458 -2.706974 2.6102169 5.6913457 -3.9189572 -2.6991634 1.2566196 -1.7418755 0.13578027 -2.46088 -1.3070327 -4.7533894 -1.33279 1.0627571 -6.031391 6.4648676 -0.98357916 -8.780548 -0.41540346 -0.43598852 0.77921975 1.0844738 -2.103505 -6.60715 -1.9591508 1.3967406 4.8053384 6.088298 -0.78236353 -5.4301734 -10.024156 6.8974576 -2.801917 5.2995896 3.972463 -2.2417455 1.0408927 -3.1399317 -6.704521 -5.316341 2.2366035 0.35544774 4.0665236 2.5699701 -8.930752 6.232485 2.7511678 3.794755 -1.5515305 -2.8815928 4.498311 8.311603 -2.0090787 0.26704046 9.168824 -0.8319601 -0.5744703 3.6334014 -2.6648269 -5.4673967 -4.4217114 2.0774863 1.4167204 4.15781 1.1156253 -1.5444475 0.8560407 -4.2199793 1.052173 -5.569632 0.38590914 2.666577 -2.9697986 5.188201 5.543345 -7.128113 -6.4898486 4.0379763 2.8881507 5.0451837 -6.350341 5.95916 -1.4451972 10.950196 4.773712 -3.07242 2.9020338 1.6082865 0.17898622 -5.9894247 -2.9872317 -1.1116813 2.3644311 -6.692023 4.767231 1.0997123 -0.39821488 5.11251 5.0895925 -2.2092898 -2.8496175 -10.81519 -1.4167819 1.7187116 -2.345402 -2.3436604 -1.6864502 -6.0155187 -5.44784 4.629885 3.485954 -0.78489166 -1.0287435 2.0386581 -2.403259 3.9267702 6.1664505 -4.285382 5.811962 -1.233812 4.6737776 1.7134697 -4.3301487 0.18102051 0.11149478 -1.7270513 -1.0630436 1.2282145 -3.1397705 -4.7125597 -3.443291 -1.0201024 -3.1736076 14.103904 -7.860315 3.0660164 -7.552741 0.649475 9.105605 2.9159787 0.16327608 2.280645 0.9908128 -5.396247 3.0189953 4.130654 1.9712857 3.99492 -5.6099305 -4.4287124 1.6163793 2.116918 -1.2745459 7.7173347 1.6381743 -5.394086 3.6610956 -1.159033 7.6996064 8.258136 -4.3635135 -8.020585 -4.8750443 5.431133 -5.682066 1.911691 -8.94241 3.987992 -3.3843982 1.1937742 3.5672455 -4.7584248 -1.0077941 -0.3568489 2.8344386 3.4721372 4.3473897 3.0715225 1.9481652 7.4293513 8.847689 10.299929 -4.379094 8.100229 1.0220246 3.5773714 -1.4445063 -7.8380094 -3.8978872 -5.191331 2.63088 5.555416 -2.6252024 1.5030708 -0.44430792 1.3762554 -0.8951503 8.221658 3.9306076 2.8160732 -5.5436754 7.6335716 -0.04078123 -0.6728779 -0.8044362 2.624833 1.6627892	2,4,6-trinitrotoluene is a trinitrotoluene having the nitro groups at positions 2, 4 and 6. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene.
86289556	-1.1743087 16.123123 -17.848316 -4.9858203 -0.14326614 -20.295412 -11.721606 4.3184967 -13.402036 11.715412 2.0205128 -27.02647 -0.79866153 -3.5335755 -9.788979 -8.113964 4.144657 3.2800503 -21.681171 8.076531 -15.266454 -10.825868 -11.542705 -19.017279 -9.23414 12.792647 5.172079 15.962177 -11.938805 -15.855181 -2.2003665 -5.170359 3.3288789 21.630672 13.247423 2.2988229 -14.738125 1.5788028 -2.198725 12.012623 -6.207206 1.3444018 -2.7168198 0.38304663 -23.573076 -7.204233 0.70448786 7.1557775 -2.0487928 12.099107 5.974275 2.0178635 4.274175 9.994546 2.2257352 0.8721711 3.8663208 -2.5043564 -8.154828 -7.9095926 1.0435389 -3.762079 7.574815 13.1713915 -12.299974 3.1195047 14.554014 17.78807 -2.2112265 -0.6675306 3.6029615 17.941126 -23.147417 -10.547649 0.62693954 -14.061698 -17.719133 13.915537 15.682053 22.52754 -6.50753 -19.858627 -8.0180235 26.321318 9.878037 -4.770933 7.876782 4.4736414 25.638636 -11.521183 -3.7674255 -3.2482092 -6.6052914 10.939766 -14.371073 11.576575 -0.4089235 -5.974421 -9.332032 1.4876648 5.153887 -10.30356 -24.147808 -6.6255474 21.071966 -3.6739204 -0.58178794 -8.720129 -5.026011 27.020525 -14.52417 -9.733301 -19.030516 0.7094747 20.633724 -11.072699 13.992614 4.3116417 8.191551 21.393469 8.899402 -6.3204722 -20.933247 -4.395403 18.15859 -26.656485 35.199814 18.887999 4.1704783 19.490385 27.871023 -9.826169 -19.682589 21.14411 27.241386 -2.9099445 7.1929355 1.8024553 25.040674 13.209845 -5.3479147 -12.761573 4.8327355 19.546852 26.868723 -12.369718 -10.97699 23.61581 -22.09548 -0.28679293 7.8869076 0.318028 -21.378036 -0.64768094 -2.7861369 -6.93317 27.940105 10.284401 18.206398 -19.888763 -20.785997 0.93643093 -26.27305 -12.013647 7.004948 -17.173738 33.846245 17.231672 -13.672594 -12.599356 -14.004432 12.382793 16.000544 -2.56632 1.9828352 -14.225573 15.864823 27.667645 -19.574575 -11.6486845 8.652044 -1.0028799 -15.36875 -7.4999886 18.483385 -4.658362 -3.6906195 5.951425 15.59164 7.5498347 29.56161 17.029701 9.9333 -7.8624773 -17.39849 9.121518 11.65805 10.028946 3.7546842 -1.8734214 -6.065504 -22.189161 9.841295 18.564526 1.5625376 0.44374526 9.452609 1.1033647 4.736735 11.985306 9.908927 6.8320637 8.692646 -5.5517397 19.006855 11.537738 -7.417227 -7.0097957 -3.2647262 -1.2717615 14.0173855 -16.879522 -13.384804 -0.6967252 -29.385471 -5.9889145 -2.9047596 -10.206608 -18.618608 4.2246385 -3.1720498 5.150846 -9.092654 -5.4995155 4.033803 11.19216 15.126546 -1.6329263 6.2676315 -3.4023 8.6735525 -8.182536 -9.288277 3.3891392 -5.8873363 -14.99484 6.3118773 0.9131761 -3.247291 8.296824 29.311758 8.706929 -11.47241 13.352042 -8.836105 16.810698 19.69271 -18.50566 0.3521331 -13.071885 -3.3641562 -18.725252 -17.714712 2.1520076 -5.140924 -1.28187 3.933932 11.999553 19.316156 2.6140194 -10.749061 -1.7078254 2.3593276 13.744005 14.405325 -11.196728 1.4358704 1.2985408 -7.426703 -12.567839 -22.028032 -12.548331 -7.033265 3.262658 17.943302 -13.630362 -1.3636816 3.0875282 16.8064 -6.435938 13.711654 -14.917695 21.097183 -2.9162235 -0.8332055 -21.535793 13.710152 -2.0182252 4.515424 12.613812	Vasotocin is a heterodetic cyclic peptide that is homologous to oxytocin and vasopressin. It is a pituitary hormone that acts as an endocrine regulator for water balance, osmotic homoeostasis and is involved in social and sexual behavior in non-mammalian vertebrates. It has a role as an animal metabolite. It is a heterodetic cyclic peptide and a peptide hormone.
12315507	6.2988997 3.1332524 -1.9700162 -3.687346 -6.0401835 0.041573733 -4.3399167 -0.95621127 1.4666777 9.722625 12.385669 -8.471682 -1.2115265 13.244462 3.5570161 -2.1635444 15.5712385 -1.7808576 -10.849638 1.915938 -2.645161 -12.400228 -8.464129 0.88557804 -9.282888 1.8989387 -1.6604307 18.951658 -1.3451511 -8.452811 2.9117773 2.4787652 -2.2221065 6.305574 13.64346 0.7011372 -1.2156359 5.6476216 -4.4978857 -1.5160766 -4.187344 3.460112 14.996889 -6.8782663 -4.3980436 -0.925485 1.5434455 -1.5296545 -1.8999251 4.855561 6.4758496 -7.8906016 5.37658 2.3282528 1.1433406 10.783534 -2.0021043 7.7496333 -2.1708457 -2.0055647 9.069171 -8.39252 -2.8196793 17.081781 -5.3810287 -3.432988 3.6820683 3.8397028 4.2849994 -4.276741 -6.874021 -0.42547536 -9.649465 -2.1804752 6.0621653 -3.6446645 0.8525169 13.140994 5.51397 4.1919966 -4.7607756 -1.3595126 -1.5110108 10.430654 2.8842766 -5.383149 3.3771574 -8.137731 13.687559 -5.045209 4.87624 -1.2431995 -3.66881 2.085751 -1.2071155 6.9503784 -0.6277145 4.718509 -4.273239 -3.7281775 1.7739222 -12.863696 -6.65546 1.6396631 4.961527 8.321909 -6.794717 -11.708385 -3.9246044 11.087457 -9.689752 6.3890157 0.30504704 -3.30844 7.247501 -6.499137 -0.40547055 -2.4929729 5.8834434 12.348017 3.992367 5.871815 -0.4138225 -1.4265878 10.4431 -15.0293 11.705276 3.7123322 -2.6951694 10.404473 1.5454237 0.24444062 -12.237335 3.0083208 9.436569 4.6431546 4.325164 5.5627966 14.187861 10.061794 -7.790082 -0.42757696 0.572081 6.478945 -0.1488533 -10.855082 -8.931967 5.9779687 -6.7279844 -1.662069 -8.9359455 -1.8990961 -9.896911 4.744451 7.1067066 -3.2377486 4.180749 6.560732 11.264328 -6.942178 -6.4593573 4.0952234 -6.648814 -5.6330147 -12.534858 1.4345767 9.214183 4.7823305 -7.507575 -3.6706538 2.85547 9.908726 -1.5963973 1.7600124 -5.8661532 -4.9677324 -1.306747 8.499747 -3.9476624 1.3183692 -5.7111855 4.9483137 -10.027326 0.15383899 7.837659 0.8269838 -7.7561893 3.4150834 1.7204976 1.6327139 8.562753 7.6497364 5.225911 -8.661386 6.8312836 0.24701443 9.91014 -2.145299 2.4943888 4.955308 3.5830076 4.5426373 5.8344717 10.004303 3.4789479 5.1565022 7.2560725 -1.6201775 2.7536302 4.912056 -1.3174925 -0.9450942 -5.6310678 -11.073263 4.995423 0.44720525 2.385963 -4.0890794 1.1938137 4.54958 7.035541 -3.6078444 -7.081376 -0.78931856 -1.1557086 -7.525586 -3.2250102 1.860765 0.881027 7.364819 -1.943954 0.26003516 3.9320347 -5.831201 2.6130247 3.7509124 3.9530344 -2.0984483 -4.756726 -13.934866 -5.591712 1.4798372 -6.9020247 2.0570946 -8.967344 -1.7097967 -0.65937483 7.988888 -5.8013806 -4.462573 2.4827602 1.1784699 -1.6871647 1.5811607 0.40617627 8.347889 7.0981746 -4.921384 2.772065 -2.4071665 -10.149658 0.076388925 -8.941167 0.475034 -5.540306 -3.8266037 2.5777366 -0.36351737 6.7568 -2.9579954 -0.5013407 -3.6929846 -3.462992 12.796523 6.9633875 -0.48623776 -3.0562096 4.156782 -2.8268685 -7.4173894 -16.25167 -1.8721774 -2.5889325 1.6467428 0.03796298 -6.109781 -13.441854 0.4538532 13.888401 7.0404987 6.7067327 -1.4925909 14.805724 5.138919 -5.710262 -15.0367775 1.9119229 -2.604526 1.3907405 7.579723	Shionone is a tetracyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 4bbeta, 6aalpha, 8beta, 10abeta and 12a positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with an oxo group at position 2. It is a tetracyclic triterpenoid and a cyclic terpene ketone.
92136144	-0.73567474 5.1781125 1.1190958 -2.60904 -3.2728627 -9.991802 -3.7405639 2.9499676 -1.3841196 2.176847 6.4750576 -6.635027 -2.6974812 2.3450663 0.4360723 -2.6061852 -3.3735986 -1.6433412 -9.746971 3.6488168 -8.761962 -6.3792233 -2.4060566 -5.073593 -2.5472224 2.5988472 2.4830973 2.951847 -4.0542855 -5.8285136 -1.3796961 -5.291897 -2.000824 4.886545 3.6011744 4.074271 -2.1288981 4.253918 -3.966758 4.0003858 -4.0329285 -1.927378 0.08601658 0.8241271 -3.9701126 2.454871 1.8236092 1.2154572 -4.2603793 4.9284835 5.44478 2.4126563 3.2476847 3.3466105 2.2570553 1.9514459 1.2878065 2.7088785 -2.6432953 -2.1554723 1.2551366 -3.8063185 2.8191369 2.0285585 -2.6000671 0.42139342 4.145997 0.75548255 -1.2880563 0.0345473 3.2765903 3.3437524 -3.0678413 -0.5020822 -4.6250134 -2.1345747 -4.352653 1.6128182 2.4730246 5.0879493 -1.954249 -5.016565 -1.1432517 1.7802582 1.5721133 -4.9295845 0.085232586 5.155069 5.0417376 2.0624092 -0.64637965 -2.927592 -2.6663382 2.0107784 0.20366323 4.8586698 3.114941 -0.54479235 -4.033335 2.1413536 1.4390812 0.6297126 -5.0381684 -2.8567996 0.39021498 -3.700786 -4.354623 2.5022578 0.45855632 0.05111981 -5.1825438 -3.5968318 -2.007923 -1.1939584 3.7299302 -0.16931036 -1.2829946 1.4346842 1.4788597 5.59725 4.363665 1.1189595 -6.6077347 -2.5855644 1.6890986 -2.0774062 5.5046625 5.767995 -1.4931145 1.0015656 4.050491 1.3653486 -3.2539353 2.557162 4.1849346 -2.1842859 1.5997916 -2.585984 7.2583075 -0.024604648 -3.4517791 -1.0968063 0.29828766 3.5708146 8.206546 -4.698987 -1.1817353 3.324459 0.8493237 -0.33410415 1.5784436 -1.3685346 -4.629389 -1.1624241 2.550509 1.4107565 4.3989234 1.8133167 3.6484056 -0.23187672 -3.5273483 1.250737 -2.3253858 -2.0328317 2.0967577 -1.8707745 6.117612 -1.1642034 -2.4227004 2.118596 1.0095679 5.3776674 2.4057264 -2.106998 -2.1920004 1.6186496 8.235537 7.772312 -1.8887383 -7.344104 -0.47664297 2.0662305 -6.1154156 2.1389208 1.388336 0.5792099 -0.4235875 0.642563 4.2573347 3.3030083 4.183021 6.8057127 2.4500902 -0.16467947 -0.8509583 0.96993804 3.541933 2.1578448 -1.4593431 -2.731923 -2.5289505 -0.8698233 4.593176 3.7741897 3.5686135 0.5995282 -0.7330691 0.8292224 3.8357599 2.4687798 2.334723 -1.6544342 -1.3963355 2.5494635 0.7613095 1.6078074 -2.6472447 -1.4367632 1.3208214 -1.843383 -2.0431752 0.37836766 -1.4405996 2.7604003 -4.9074526 -3.025292 -1.1590384 2.7916584 -3.3287368 4.070908 -0.23346949 4.693899 -1.5401194 1.7552336 3.7577746 -4.2452374 2.6244395 -0.7032542 -3.5790625 -2.7262113 0.87203515 -1.0445449 0.18451236 -1.5643218 5.2602563 1.4700829 0.2791657 -0.6767132 -2.2126331 1.7264762 4.0158525 3.62115 0.5345955 4.859495 -2.5450764 -1.3858398 2.1748698 -2.575919 -0.15665704 1.4851656 4.0298243 -3.1360576 0.9695934 -0.13971303 -0.18230566 0.3697917 2.2484477 1.5349495 4.9252915 -1.8660862 2.6960175 -1.4543402 -2.348005 3.8292174 8.077579 4.455259 1.1317533 -3.3452854 1.1670202 -0.7110827 -1.8330735 -0.5133745 -1.2888017 2.5311656 10.329137 -2.4320672 -0.39657465 1.065646 6.12156 2.9142253 7.2739363 -1.2223778 6.925695 -7.054508 -1.9273825 -5.4675436 -4.0962515 1.335851 5.9257617 2.3183818	6-deoxy-6-sulfo-D-gluconate(2-) is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and sulfo groups of 6-deoxy-6-sulfo-D-gluconic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a 6-deoxy-6-sulfo-D-gluconic acid.
440744	-1.6146706 3.5126443 -2.1655993 -3.859893 0.7417288 -7.2851043 -1.7185327 4.497169 -3.596657 1.6708965 5.067549 -6.465091 1.0900384 1.9942361 1.3018402 -1.9137695 2.0390832 -0.07519218 -9.265155 4.169896 -4.6366215 -6.541358 -0.4687429 -5.8565283 0.16190682 -0.10387636 1.7489965 4.2152243 -2.3725011 -4.619498 -0.53420657 -3.1284828 2.2933276 4.0743313 2.1887941 5.7530346 0.813409 3.6986217 0.72510797 3.9480093 -3.0199103 0.5208834 -0.11925142 -2.253605 -3.742284 0.7767474 3.5035787 -0.4813621 -2.114601 5.2338133 5.358353 1.7234994 1.8222197 2.2241402 0.45821238 0.44899035 -2.4742355 -1.7288524 -1.8605232 -1.040232 -0.9310315 -1.7047254 2.597828 2.3875537 -4.232169 3.5758367 2.6978672 3.0843878 -0.57950306 1.4807711 2.717396 2.885882 -3.6118917 0.9530867 -3.6059115 -0.9943856 -4.663573 3.287038 3.8549566 6.7288003 -3.181127 -4.1015778 -0.31998643 2.6614177 1.9291607 -3.8193302 -1.8584981 -0.013548255 4.5635304 -0.37576905 -1.6860201 -1.875292 -0.729583 3.6169813 -0.68182063 0.9026454 1.3502119 -1.4480441 -5.156033 -0.20279902 1.4263203 -1.4240805 -4.4312215 -3.1126907 1.4509237 -1.619713 -1.7194442 -1.979649 0.5563782 0.024585545 -3.8455036 -3.2279766 -4.405485 -0.085927516 2.5300307 -2.6352022 3.1824799 2.8538382 1.5039866 5.241837 1.9264941 -0.84304255 -4.0850654 -2.6898065 3.750479 -4.19039 6.432627 5.5195494 -2.2451124 -0.31553438 5.2330856 1.0146614 -5.684775 3.2465894 4.8407183 0.8184429 -2.5266974 -3.4151108 6.6861877 3.4093986 -0.4310375 -1.4680737 -1.0797666 4.0906067 8.123407 -6.589325 -2.202613 3.5972157 -4.3215 0.54680413 5.3385887 -2.0553834 -7.7391458 1.3549097 -0.5881378 1.3625844 5.979536 0.818874 1.7138429 -4.590749 -4.409006 0.18653929 -1.7215557 -2.3709562 3.9603977 -4.09463 8.172612 3.951373 -3.3456373 -3.6124067 -1.4057747 2.005838 5.4271064 -0.5379317 1.202832 -1.413746 6.6482553 2.0028167 -4.403921 -3.3235648 5.1580944 -2.9822147 -5.839337 -0.70988286 3.6532876 0.7347181 -4.69788 0.09695709 1.1508136 1.5229605 5.9346066 1.788767 1.965411 -1.6963447 -4.505943 0.5047349 3.0233383 0.39415592 0.29434907 -1.7080231 -3.7794995 -5.4513054 1.8345443 2.773378 -0.34912416 -0.019964632 1.7929529 0.018462628 5.5188184 2.7195523 -0.045379996 3.597794 1.2147381 0.12723999 3.148017 -0.09417729 -2.5289214 0.07006887 1.6768476 -2.2800772 -0.2914487 0.5070151 -5.8553414 0.9757599 -6.8928823 1.7382109 0.2598586 -0.025010005 -2.640326 0.19248173 0.8896061 6.3971095 -2.2488952 -1.9424609 -0.6730116 0.72140056 0.4026262 -1.1089168 -0.36593145 -1.6112229 0.28199896 -1.2682528 -1.1134163 -0.18151738 1.0752288 -2.411378 -0.22883838 0.03286718 -3.7216668 2.1850302 3.9767385 4.384558 1.0455532 1.4775503 -3.8414838 -0.677428 4.5010695 -4.5770683 2.1668854 -1.8181986 -0.27965802 -5.128903 -2.1773484 -0.50882816 -2.6630707 0.052481055 3.1784277 2.197228 3.3851354 1.3282535 0.459562 -1.0178921 2.0550816 5.95052 5.2749124 -2.1301281 1.4814914 1.9375098 0.61056155 -0.57156134 -6.7349553 -3.1917965 -1.5117629 3.6403852 4.7769666 -2.5868669 3.024944 0.10013841 3.6867857 -0.56905895 4.701546 -1.7410581 3.6357496 -2.6310732 -0.54950583 -4.3250775 1.476368 0.010639846 2.0456634 3.0921535	5-hydroxy-N-formylkynurenine is a non-proteinogenic alpha-amino acid that is 5-hydroxykynurenine bearing an N-formyl substituent. It has a role as a human metabolite. It derives from a 5-hydroxykynurenine and a N-formylkynurenine.
91846235	-7.9247932 12.741852 6.0214787 -5.35494 -2.4017146 -37.07996 4.2359686 0.46213236 19.601469 9.42573 4.2862253 -9.361234 -13.0146475 4.7512617 7.7306004 -6.151623 8.429267 -18.114511 -42.493385 21.640753 -12.981563 -30.898195 -21.789137 -12.027969 -15.970665 0.56782633 9.058715 16.018785 0.07779963 -14.661116 6.5140405 -7.853831 2.6543455 18.706858 29.152308 3.735119 -10.738849 21.275755 5.4307823 3.4646332 -16.243048 12.0749855 -3.3534343 0.13983135 -8.903532 -3.8076026 -1.445735 15.007425 -2.324871 39.512974 17.81207 -5.809856 19.07919 7.479965 30.351587 -1.6719664 -4.6629515 19.839642 -7.280663 -6.427973 8.57739 -15.060164 5.796075 14.1962595 -15.793085 4.6465883 14.232893 5.9221864 1.6590142 -9.191974 0.96490324 10.764374 -27.021366 6.102317 -4.628125 -12.359995 -37.303253 19.142698 1.2444885 9.314131 -24.362194 -12.801084 -11.322986 8.699957 13.330183 -10.771359 14.11975 6.42898 21.49203 -5.0001607 -5.64848 1.3691318 -0.86622864 13.734114 -6.733505 -5.1574554 18.11855 3.4403424 -2.344393 -7.1012154 19.726673 -2.658534 -26.410398 -3.9296367 12.984907 3.6734598 -8.413123 -1.9197768 0.89416015 15.084294 -14.683588 6.8255453 -0.13576178 -1.075124 25.366884 -16.607496 -7.283839 14.285681 18.418068 16.210213 14.445726 7.6759653 -19.155203 -7.299171 16.39866 -35.783398 37.111378 18.73525 -19.987976 16.453377 5.4911904 10.978891 -30.607082 36.008278 37.196358 5.988457 4.338344 -6.2253027 36.63415 25.06678 -14.080007 -2.4076312 2.1580944 11.981084 42.56004 -23.91328 -12.0916395 32.099083 -22.957369 2.2470078 11.445652 7.559955 -22.437185 11.129233 3.7251878 6.759475 34.441113 21.581789 40.509647 -9.080228 -38.929573 0.6575005 -18.440004 -4.4149947 10.085733 -7.169945 51.655193 18.678637 -27.320536 1.4457607 13.486892 24.266228 15.909458 -0.06106162 -8.051257 -3.7862334 31.260815 32.175655 -10.047423 -11.899341 -15.488767 3.5436797 -20.09803 4.038142 2.6959612 -4.627419 -1.1309272 -10.228694 10.044834 2.458648 15.26714 12.486629 7.1393876 8.548787 3.2787178 9.967792 7.6404305 2.946463 4.654091 6.236396 -2.9671535 -4.727946 10.756286 28.021132 7.774525 -2.0617745 1.6997905 2.4561963 1.8868418 14.910824 4.962535 -8.907657 -11.033254 -6.830455 -8.25464 18.84351 -7.483652 -1.8021578 11.7197275 -6.7594953 -3.0627837 5.0082073 -6.5758095 18.607063 -14.0199795 -13.770997 -18.144058 12.276697 2.948513 15.990102 0.41779107 7.6018047 -0.8035303 -2.1803765 0.09012821 4.6532855 17.1959 -3.2288008 -28.018816 -12.238419 -2.772601 3.7413008 3.1328146 -9.196112 15.123413 1.2842324 1.6276538 -13.137497 -9.168233 -3.3880043 9.393932 7.1437073 -10.386813 10.167668 6.5360146 12.389045 1.3674532 -25.236565 -8.21884 8.035066 -8.664099 -14.750524 2.2396455 -6.0420465 4.2567973 -5.473184 10.873056 14.141787 23.083126 -8.91144 3.9412978 -1.8012075 4.312393 5.0437865 29.27753 21.053555 -5.1345215 -13.0987215 14.626313 11.80264 -6.308274 -1.3311741 5.461076 5.665522 20.464716 -16.549143 -8.38874 -4.425259 21.95461 4.66349 18.553427 -13.331748 34.145 -8.097885 5.971831 -35.135372 -8.143947 -6.162043 16.578857 8.950954	3-O-[(R)-lactoyl]-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-3-O-[(R)-lactoyl]-beta-D-Glcp-(1->4)-D-GlcpNAc is an amino tetrasaccharide consisting of 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl, 2-acetamido-beta-D-glucopyranosyl, 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl, and 2-acetamido-beta-D-glucopyranosyl residues joined together in sequence by (1->4) glycosidic linkages. NB The SNFG depiction of this compound by GlyTouCan depicts N-acetylmuramic acid groups instead of the 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl groups shown in both the SID (submitted by GlyTouCan) and CID entries in PubChem. It is not clear which compound is intended. It is an amino tetrasaccharide and a member of acetamides.
14122923	-3.3610682 4.961679 0.41312087 -0.42799744 -0.982151 -15.265589 0.26857582 0.5133261 8.868853 4.665418 -0.98815763 -4.087546 -5.688012 4.628347 4.43439 -1.8169401 4.430434 -6.869991 -16.580883 9.4764 -4.9588456 -13.482149 -8.213973 -4.843534 -5.3244486 1.3181964 3.202872 4.9266977 0.62512535 -5.684161 2.0341792 -2.6125684 2.7193255 7.1730056 11.077909 2.1643174 -2.7009974 7.6404567 1.8151133 2.0145507 -7.847741 4.793412 0.3366042 0.0949519 -1.5218256 -1.2001173 -0.0091947615 3.628439 -2.3388526 15.178616 7.6187835 -2.2133806 8.5792 2.5077887 11.306151 0.46295017 -3.7275343 6.7097244 -2.1333017 -1.6210446 4.6707788 -6.832967 0.29106754 4.904644 -6.2501826 1.3411233 4.5592737 4.8940353 -0.97843957 -4.3457456 2.332151 3.0274992 -8.745516 1.5977857 -0.8221201 -6.0973988 -12.960549 8.136264 2.1497488 3.7900627 -6.9774966 -5.805735 -2.9761958 2.8177223 5.1108513 -3.5537453 5.084474 1.9161967 7.4882236 -2.2305412 -0.77576876 0.5705096 -0.38309088 4.4116096 -1.771893 -2.9558494 6.5872917 1.4202216 -2.1864192 -3.108119 6.6322217 -2.291828 -11.416038 -0.80793524 7.1336226 1.6822975 -2.1301532 0.5222483 0.3285682 2.5836482 -5.410589 4.2334175 1.2257643 -1.4876941 10.482509 -7.3470535 -1.797182 5.033224 7.9786677 7.275235 7.1579204 1.4087881 -8.164467 -4.4306808 6.140554 -13.088551 13.175701 6.9674463 -9.4144535 6.2478843 2.2901976 5.930907 -11.171761 12.422254 16.720053 3.7182639 2.7258995 -3.045936 13.895475 11.439111 -5.5362787 -0.79000217 1.6446548 3.8803358 17.008146 -8.343924 -5.4486923 10.876533 -9.252043 1.3325957 6.2625914 1.1621922 -8.934499 3.807993 1.5537877 2.6054378 15.344741 6.553345 13.890925 -3.5904987 -14.499041 0.49828696 -6.3375 -0.41061753 4.9186997 -3.1569016 20.267618 5.919838 -10.783704 -1.0128672 6.053848 8.031722 7.8842916 -0.346134 -1.9979718 0.30529225 10.847156 11.343274 -2.3726802 -1.1360447 -5.3642 0.78134143 -9.003556 -0.11682008 1.3040594 -2.8980541 -0.5604533 -4.4915276 3.3496706 0.26867896 5.6369123 3.4918027 2.4746907 5.303142 -0.28538495 4.49017 3.1718047 0.7269628 2.1419961 1.8757702 -1.0106338 -3.1862946 3.386056 10.772646 2.4209228 -0.5575694 1.1084123 -0.7599399 1.7344557 6.4421787 1.6117246 -0.575096 -4.3656316 -2.9447808 -2.3049474 5.84026 -3.4860466 -0.98114383 4.4868917 -5.7266607 -1.8314599 -0.212989 -3.6297622 8.401813 -4.420277 -7.229492 -6.838249 4.139569 2.169307 3.4894528 1.3002096 3.6597893 1.802425 0.12630707 -1.3044375 0.68481606 6.7231526 -0.667028 -9.9851265 -5.1617785 -3.255785 -1.7567644 -2.1323915 -1.041458 5.890264 -0.32534766 1.7276618 -3.998065 -3.7191048 -3.109598 4.0912776 3.6698878 -5.077627 4.9963865 3.630679 5.0821753 2.1992176 -11.250846 -2.8722446 3.0365772 -5.256652 -5.19454 0.64066076 -1.8670896 -1.2695119 -3.0828862 5.368797 3.98675 7.1957016 -1.422375 1.5750695 0.52339053 1.0079691 3.5229254 10.355393 8.43662 -0.97947866 -3.3554876 5.0978613 4.918148 -2.734564 -0.501526 3.4396634 1.7127182 8.280316 -8.088729 -4.2551084 -1.9024475 8.438227 3.1586585 4.7370834 -6.0485497 13.743976 -1.48647 1.7493565 -13.386221 0.07516888 -4.153683 6.7136636 4.8249288	Beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc is an amino disaccharide consisting of N-acetyl-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It is an alpha,beta-unsaturated monocarboxylic acid, an amino disaccharide and a carbohydrate acid derivative.
135398661	-2.245829 3.1143465 -1.4330785 -0.64386594 1.4013984 -3.9695506 -4.073272 3.74404 0.5943936 1.6077144 2.6274705 -5.8220186 0.2762307 5.679532 3.0943954 -1.1366662 0.62009 0.89507496 -6.6629357 2.9759884 -4.220237 0.5198979 -4.4350224 -1.642834 -1.7286863 -0.3689496 -1.5912478 2.5290332 0.026579462 -3.9459815 1.4296701 -0.08962056 1.7943826 1.4253608 3.3400435 0.2632387 2.3577693 0.8787689 2.1041746 -1.8196859 -0.6820686 0.110414416 -1.4129231 -1.2405736 -2.797877 -0.2593948 3.2121863 -1.1213013 1.106324 0.253567 2.9439325 -1.8616946 1.9595892 2.1684804 0.17447416 -2.3053174 -0.7766478 -3.849228 -3.5270474 -2.6858387 -0.7086204 -0.50949585 1.4186586 0.400752 -2.7387612 0.022839246 -1.1580683 1.0274771 -0.77968884 2.0412085 -0.93328387 0.08173655 -2.67422 -1.8772478 -1.4694844 0.6551095 -2.653201 1.5478237 2.5430138 3.9118476 1.1824461 -0.2937866 1.213878 3.9260979 -1.5092019 0.7571014 3.4519732 -0.69084215 1.7557821 -3.3828928 -2.0244708 -1.8464285 1.2350726 -1.4348042 -0.69239753 1.6636671 -0.38273168 -0.51299596 -1.8669829 -0.8973487 -1.923687 -0.54339606 -2.4696367 0.99850124 2.95814 -1.5351505 3.8938446 -0.9396298 -1.3725116 3.5858085 -0.4631728 -1.4541452 -1.9433358 -2.1605475 4.309834 -1.9487404 2.7817185 1.2338043 3.9119053 3.476472 2.3043308 -1.4447522 -4.381774 1.6109884 3.043027 -2.167011 6.528703 2.2171154 1.4123211 3.352129 3.3359385 0.23159671 -5.097567 2.8773086 6.1452374 1.1072843 0.73872054 -2.6515698 4.546464 6.0469203 0.40546167 -0.9315185 2.3427463 3.9208584 4.516257 -2.1737175 -1.6040504 3.878311 -5.469209 0.6454504 3.8372262 0.1923882 -7.8760552 -0.02917862 -1.4236777 -2.05599 3.3015063 1.5924428 2.2481434 -4.0532227 0.49282947 -0.046241567 -4.9539466 -1.2348862 1.988689 -5.9192896 5.6243105 1.6142026 -0.39167076 -0.84872925 -1.3217334 -2.4120827 4.856826 -1.9586514 2.9277353 -1.2573943 -0.98018175 -0.99034894 0.8298942 1.1723428 3.4306338 -1.3576539 1.3392886 -2.5702932 5.303241 -3.1710975 -2.8798769 2.2657626 -1.9502283 -1.3144016 8.117622 -0.54089797 -1.4567884 -1.0752718 -2.2881937 -0.36426595 -1.036326 -3.0907586 -0.087822184 -0.6784949 4.713235 -4.2203474 1.9527706 0.9813564 -0.595572 3.042964 2.1501505 -3.563972 3.7861435 2.507995 0.55687255 4.5044985 2.7507544 4.7542725 3.2139099 3.6242464 0.92084336 3.7376487 -2.3351252 -0.5903187 1.8333602 -8.611431 -2.3504033 -2.135407 -3.7329128 -0.61459434 1.3108451 -3.9674668 1.7361478 -3.0515943 -1.7827492 3.1310859 -0.4293828 -0.9482764 0.72210133 0.24769211 0.4383583 0.43797213 1.4688731 -0.13887697 1.0696787 -5.014489 -4.090504 -0.17138918 0.8767284 -0.6909823 2.1431158 -0.10244787 -2.1829274 -0.3157802 3.8371122 2.8046114 3.8817422 0.31953734 -1.7985296 2.0100155 0.6655656 -5.570937 -0.064081416 -3.1721025 -1.1948049 -1.4236612 -3.2365954 1.844075 -3.0573 0.20994098 -0.14291745 1.8836191 0.28317517 1.4901077 0.54986393 0.31232435 0.9524792 2.974915 5.4030037 -3.1780946 3.2897916 0.9024778 -1.8768566 -1.8464262 0.12313768 -1.5983 -2.0081153 1.7883252 1.5892156 -3.1435606 -0.7288042 -0.5297589 0.12617801 -2.1607823 1.9277744 -0.008215045 2.1801922 -3.2452016 0.30420762 -1.8365313 -0.6091267 1.8586508 0.48056236 0.06154806	3-methyladenine is a methyladenine that is adenine substituted with a methyl group at position N-3. It has a role as a human metabolite and an autophagy inhibitor.
14253341	-0.5012533 2.9885712 -0.8266776 -4.81008 -0.9798926 -5.4198494 -0.14373124 3.1858668 -2.7184358 0.39246184 2.3914266 -6.04475 0.56788194 -2.0335846 -1.9805503 -2.9572153 -0.6095593 -0.6513592 -5.9771833 3.1817846 -4.602659 -5.20335 -1.6360233 -5.0588956 -1.6895161 1.8527617 2.0123537 1.5131366 -3.0931826 -5.4958835 -0.1381213 -3.1660795 1.1627578 5.0375485 2.574886 3.5783832 -1.5649321 4.0714736 1.274366 6.2229815 -2.277882 -0.1347846 -1.000198 -1.0238531 -6.450001 0.76435536 -1.0232265 2.2581112 -2.389612 4.5535474 3.470386 1.7478015 0.3115288 3.4319868 3.339582 0.2815324 1.4372743 0.77341187 -0.16417694 -2.029526 -0.6417662 -4.047335 4.5379505 5.359842 -3.618401 3.3892953 3.4366999 1.9404335 0.42125964 1.3990345 1.1687706 3.4239304 -4.7404904 -0.08812061 -2.810183 -1.059286 -2.66218 0.6940581 0.05765605 3.6318529 -5.173131 -2.9873598 -1.3373767 4.092571 3.4305327 -3.1282783 -0.94444823 3.0717335 3.9938579 0.15910372 -0.0141333565 0.90110445 -0.5178858 3.5910769 -0.31823224 1.790637 1.1409425 -0.8652895 -2.7627227 0.64786726 1.9329196 1.3776014 -3.2128894 -2.9450054 -1.2675352 -1.3978066 -2.0090444 0.5290156 -1.3286473 2.8440888 -2.9713666 -2.4545052 -4.2506847 0.3283751 -0.20882185 -1.0581627 1.6691527 3.9398932 2.0696826 4.362139 1.5890577 0.24162728 -3.8102148 -1.1835185 1.9940041 -3.2860281 6.2325854 6.587327 -1.182738 0.71070653 6.3894377 0.9800919 -3.9530451 4.2643137 4.769369 -0.7401732 -1.3750803 0.06769453 9.549987 -0.6031947 -0.91115385 -0.23234454 0.4725348 4.1550593 6.7733307 -7.401154 -2.485776 3.5684566 -2.9844043 1.4835324 1.1246262 -1.120945 -4.7131906 1.7603015 -0.180919 0.805241 5.97182 3.2486584 5.0909114 -1.8082939 -6.703891 0.49160805 -2.237612 -3.9423907 1.1013086 -4.665214 7.714746 3.5350327 -3.7448764 0.38266733 -0.4436506 3.8771305 1.58125 1.0914558 -1.1928579 -1.4695058 9.161488 5.8558416 -6.2238054 -7.979603 3.8460922 -2.2238162 -5.3238897 2.4068046 4.9176936 3.130974 -2.667967 0.13011101 2.6633172 3.4239447 4.776278 5.3511605 2.0541 -3.251495 -1.3107635 0.6498016 2.2216666 2.6553009 1.1681288 -1.7645811 -4.392008 -1.4718809 1.5193313 3.2766707 -1.0161685 -1.769347 3.2726638 1.3780355 3.036912 3.1616108 0.8514018 0.5546646 0.7624006 -1.094919 3.3160343 1.5030687 -5.1962175 -1.6325089 3.9231164 0.053660497 -1.2828697 2.9877925 -4.245453 3.486147 -7.9667573 0.9210923 -3.128031 2.7191339 -4.5782075 3.1173105 0.36280832 2.3141503 -4.8831587 -2.9453263 1.7826188 1.733731 3.5893464 -0.2185489 -1.7002349 -0.47579965 0.92314804 0.5708016 0.117947206 -0.14987868 1.1487334 -3.2855732 -0.45591205 -1.6474077 -3.5397255 1.1220807 5.209692 2.022419 -1.5864596 2.132851 -1.9370621 -0.3568496 5.2857857 -2.5981216 0.6609986 -0.7067134 0.6713248 -4.5192037 -0.845185 -0.5487789 1.868255 0.54358655 3.4084752 1.0444746 4.576853 -2.9336014 -1.6212052 -0.1775001 2.9051974 3.1765077 4.0978 0.09293107 -1.6088153 -0.3605807 -0.80080533 -1.6214831 -4.647385 0.43511894 1.4238293 1.5052063 5.105837 -0.7155851 1.1005806 0.2647729 3.2358391 -0.27586958 7.9930143 -2.1297767 3.8819537 -2.6725454 -1.5149412 -5.036634 1.0622603 -0.009458821 3.4937499 2.593042	Gamma-Glu-Abu is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of 2-aminobutyric acid. It is a conjugate acid of a gamma-Glu-Abu(1-).
151011	-0.8967577 3.300167 -3.86557 0.31892043 -1.742596 -3.4378893 -3.1681073 0.64355576 0.23486775 3.612843 2.2207873 -3.2770345 0.35466194 6.1610765 2.9581716 -1.0618753 2.059099 0.4432417 -5.721428 1.6090901 -2.3243585 -4.2916555 -1.6631448 0.24039182 0.40180928 -0.52569854 -0.9819187 3.5895042 -0.010722011 -2.6945136 -1.459795 -1.4577163 1.1725537 2.4596896 0.8833217 2.4640694 -0.52277285 0.61907727 -0.047804907 -0.2732564 0.42455274 0.7060245 2.4261777 -3.3623257 -0.41612458 -1.3302865 1.508431 -1.4120277 -1.1102486 2.1061027 3.523728 -0.37658072 2.528882 2.1427808 -0.66699654 0.81345105 -0.79366773 -2.379649 -1.0157562 -0.97331333 1.8999059 -0.540472 -2.0318837 -1.3051547 -0.6193053 0.27237678 1.5002759 3.0419722 -1.0168606 0.93383056 0.87250614 0.78238 -1.4519145 0.45663303 0.4164785 -2.5067763 -0.9473351 2.9638274 2.414178 2.8266003 0.6071793 -2.4240336 0.47543198 1.0870054 0.20170298 -1.382298 1.175233 -1.065788 3.8470628 -2.1457448 -0.054312274 -0.9395391 0.5322724 -0.57232314 -0.7799613 2.149682 0.5166675 0.16815428 -2.8168292 -1.4483377 -2.44185 -2.6390224 -4.065107 -1.5953413 3.506113 -0.48409966 0.017178476 -2.0489552 -0.6428556 0.7439436 -3.7294142 -2.0546112 -1.095728 -0.1686916 2.2507927 0.5892912 0.40472007 -1.5607419 1.098379 1.3184973 1.6666431 -1.3060477 -3.215448 -1.4188098 2.7277472 -2.218496 2.3379824 1.9807792 -1.1021081 1.8133829 2.8482218 1.1937664 -1.9391274 -1.7447374 3.5072992 2.308472 1.5281872 0.41171232 0.31772807 3.2324843 -0.8118286 -0.59173167 -1.0098776 2.240125 2.7473228 -0.46645606 -1.5617783 -1.1646922 -1.0291998 -0.92158914 2.6491036 -3.0353785 -5.7020993 0.48269853 -1.607983 -0.57072234 3.000006 0.24699649 -1.0058931 -1.1821518 0.8861617 1.8524163 -1.9710771 -1.2455186 2.5087283 -2.0265367 3.2162108 0.16627237 -3.3583694 -2.2382126 -0.24067673 1.275495 2.3021245 -1.0808898 1.6405945 -1.9844196 1.3320547 0.088644035 -0.99836177 2.1789274 1.3648275 1.2426493 -4.236801 -2.4561143 0.9217843 -0.93730634 -4.293526 3.633932 0.0174188 0.535494 2.003321 0.77591074 1.5039566 -0.1924697 -2.1346638 0.097017676 3.6255214 0.25534153 -0.7180021 -0.3259084 -1.3812594 -5.0744834 -0.20503283 1.0740889 0.034283057 2.386991 0.7234985 -2.3240042 1.967916 0.7745898 -0.6328351 4.4847317 1.1919419 -0.27150774 1.8293355 -1.1006663 -2.1345367 0.94702196 -0.7772609 -1.7400355 1.0017982 -3.8442614 -0.6000821 0.065992996 -1.67386 -1.9285514 2.9474797 -0.9180996 0.99491876 -2.8790693 1.3169603 3.8281913 2.6847334 -2.5172968 -0.32456088 0.51894474 0.26402283 -1.285161 0.37572914 -3.6588783 -2.0959735 -1.6993957 -2.861541 0.9090992 -1.6516932 -2.1344366 1.7996144 0.2047521 -1.7155666 -1.2312932 2.0305815 1.7809883 -0.61952347 1.0030189 -0.57746077 -0.4641833 2.0187747 -0.27580142 1.1738553 -1.2853073 -0.8620912 -1.6327876 -2.8112454 2.4115665 -2.8759944 -0.94733924 1.1523787 -0.8062026 -0.65671045 1.257133 1.6852292 0.28964856 -1.7253208 3.1210656 3.0772324 -0.71137106 1.9170742 2.3756328 1.6212046 -1.8630939 -3.380865 -2.412642 -0.9564013 3.168437 3.1410139 -1.6607047 -1.092682 1.7816169 1.7587405 1.0640541 -1.6953653 1.1637526 3.3235044 0.116899274 0.23586564 -1.0050926 3.7032862 -0.86748433 -0.7471558 2.477266	2-hydroxy-1,4-benzoquinone is the simplest member of the class of 2-hydroxy-1,4-benzoquinones, that is 1,4-benzoquinone in which a single hydrogen is replaced by a hydroxy group. It has a role as a mouse metabolite. It is a conjugate acid of a 3,6-dioxocyclohexa-1,4-dien-1-olate.
56675920	-0.18188965 6.5399957 -2.983423 -3.2099645 3.711928 -5.8322945 -7.318604 2.7752259 -3.8797112 4.123095 4.810163 -8.246076 1.7133002 10.007114 5.0967183 -1.4922663 1.8175968 0.4116452 -9.913547 5.7834187 -4.8696613 -1.9352447 -3.4053009 -7.280737 -1.6399732 2.2842088 -1.9815695 6.9712086 -3.112992 -6.1548405 -1.0015397 1.6515428 3.4055688 7.7001095 2.4522486 4.6622267 -1.3825177 3.822845 2.5400698 -0.08458149 -1.7663606 1.861781 1.7480873 0.9815844 -3.805396 -1.4851568 9.3456 -5.26776 -0.30375642 1.9257948 5.4249344 -1.0419626 4.060502 5.1360145 0.40400478 -1.1089133 -0.39122954 -3.9623315 -3.4679806 -2.9592292 -3.523065 -3.9747515 0.5882916 5.7845335 -3.6829948 0.78514713 -2.425029 1.3931777 -4.358995 3.5468442 1.1625763 1.6381738 -3.082341 -1.0933365 -2.8564608 -0.4259372 -6.218261 3.8056483 5.9916577 4.6095486 0.71430314 -2.342355 2.7332962 2.8151245 -1.4661222 1.347178 0.26173046 -0.13907066 6.095913 -4.236319 -5.1043706 -5.423707 0.39614064 1.5170952 0.668179 0.72769225 0.92977583 -2.4523213 -2.862789 1.195703 -1.2761084 -3.594383 -3.338237 -0.9871812 2.5269468 0.019643404 -0.0019445717 -1.8043259 0.27349693 5.911894 -4.2667227 -2.4662647 -6.9864907 -4.7995257 3.2081552 -3.7908313 3.8803444 2.71845 2.9650962 6.6416097 3.3234134 -1.8831612 -5.979454 -1.3504074 8.44485 -4.9858108 10.3664055 3.9316113 -1.4681444 2.5094297 4.63411 0.9075059 -7.7182107 4.2458453 7.4646645 2.3810341 -2.0940642 -3.567596 4.217654 5.9594374 -1.8922063 0.14088717 0.6048442 5.777196 9.115471 -5.427294 -2.9814768 4.9802876 -9.022579 2.5361223 7.282111 -3.800491 -10.034934 1.65504 -3.6903906 -2.7481658 1.7537745 2.7520547 2.8931603 -8.76266 -2.206353 0.6170771 -7.1830473 -2.8378232 3.9891288 -5.456207 10.334393 5.8745027 -0.264261 -1.4298755 -1.061966 -2.681805 7.7663164 -1.1878324 3.7739177 -2.792499 5.8258533 -0.7896665 -3.5853448 1.0819274 6.095591 -1.6977172 -2.3195481 -3.4913714 6.333796 0.724949 -6.9562554 1.855761 -1.7736192 -1.0236753 12.184876 -1.5186332 -0.7329885 -4.482406 -4.9199176 -2.7070663 -1.8974509 -1.687403 0.8124 -4.290083 2.3694534 -8.295696 1.61947 2.7229035 -1.28914 2.294629 0.04740876 -2.8823676 8.009052 2.3160908 -1.8040755 8.834886 5.242605 6.3911567 6.6680546 6.323595 -2.9408054 5.1268873 -1.0841753 -2.4603174 2.1375222 -9.813972 -6.1145086 -2.3635798 -9.326231 0.44511372 8.50354 -5.117158 1.3986146 -4.9609957 2.558604 8.89222 0.4206109 -5.386587 -1.5069953 3.3956332 -0.9422785 0.42966372 2.407079 0.47166693 2.525719 -6.4775143 -1.9536774 -0.17444982 -0.80430037 -2.5968866 6.8289046 -1.0663596 -3.4640455 1.1507825 3.088364 4.7384896 5.172848 -1.5961481 -4.3003383 0.091064304 5.902508 -5.3032894 -0.268912 -8.505823 -0.17220098 -3.8251846 -8.402644 3.3956962 -5.05058 0.5497007 0.7977221 0.9775869 3.2083278 5.6410265 1.4637223 0.10676229 5.190952 9.807055 11.616327 -6.242369 3.8194516 3.0651872 -1.2862386 -3.3568993 -5.208393 -6.688719 -2.3734188 6.1225696 2.2287278 -1.8155965 5.174033 -0.75734574 3.1398938 -2.158577 5.81018 1.863633 4.2924237 -3.5557666 2.3253887 -4.924558 1.291609 4.1498594 1.5551562 0.87991256	({6-[4-(methylsulfanyl)phenyl]thieno[3,2-d]pyrimidin-4-yl}sulfanyl)acetic acid is a thienopyrimidine that is thieno[3,2-d]pyrimidine which is substituted by a (carboxymethyl)sulfanediyl group at position 4 and by a 4-(methylsulfanyl)phenyl group at position 6. It is a STK17B kinase inhibitor. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a thienopyrimidine, an aryl sulfide, a monocarboxylic acid and a sulfur-containing carboxylic acid.
135398628	8.726852 19.61961 3.3050702 -0.33276984 5.3863087 -21.59325 0.61191547 15.502146 12.828963 6.5951743 13.220491 -10.65837 -6.16711 13.6409025 3.1753526 -8.289963 1.8501927 -0.398167 -24.74026 11.284658 -17.168879 -14.804582 -18.025028 -4.7944317 -15.268589 2.7713642 -3.445602 10.194727 -4.2308626 -9.628109 -2.2111692 -0.22872575 3.1602042 8.210663 18.527348 3.4962032 3.6621153 10.935311 -1.0104114 -3.8985705 -10.857741 3.9232693 -4.9740744 -9.21554 -11.299489 4.225582 7.745638 -0.9656384 -1.8225282 -1.6486299 20.936266 -6.6289825 10.416193 8.053635 15.708586 -7.0016923 -2.2553432 -5.6915936 -14.860604 -7.904864 5.4999995 -5.235708 5.616797 7.487238 -2.1446068 2.152118 4.968877 2.632812 6.623467 -2.0581517 2.7245274 5.2657123 -17.873732 3.44622 -1.2154515 0.7805772 -17.560326 8.723752 4.853532 4.1328564 -3.3849335 -12.047863 -1.3033296 0.15102336 -3.8498666 -0.07833251 15.488329 8.951535 10.163741 -6.235098 -3.9177122 -1.6404618 3.9196908 -2.30698 -11.499175 2.125752 15.863053 -3.3579552 7.3752046 0.11234313 9.777685 6.1892924 -13.566307 -1.3054688 -0.76092637 -4.862097 4.8317785 -3.9599018 7.5766454 14.835591 -14.912472 -4.302218 -3.9960163 -0.60780656 19.896893 2.4900134 -1.7786016 -6.010404 14.55487 6.586245 18.029062 -2.1120539 -28.605541 0.4997403 9.674992 -17.978336 23.463293 12.642646 0.15254462 15.800134 6.631792 3.007697 -16.069408 13.028849 23.681696 3.471881 16.478699 -0.63274693 18.219223 13.645293 3.205643 -5.0979323 -0.3350913 11.303575 21.74026 -10.137707 -0.022350237 24.69013 -15.3546715 1.4329873 14.231655 5.8417335 -24.975925 -5.459182 -0.48115847 6.2879605 17.587477 16.128231 13.117357 -6.471099 -6.0516214 3.5782995 -21.568897 -4.4725113 6.7554183 -13.924473 23.231876 5.79716 -14.929268 -2.5153682 9.250539 9.105398 11.152393 -9.516024 -1.2906487 -6.0757732 17.11173 5.2175994 14.52428 2.2267752 -6.5911837 2.886978 -4.857399 -6.4985075 5.3583965 -4.702248 2.0898557 -2.961903 3.1862774 -6.07481 10.879091 11.455519 3.2340345 -0.4417969 -10.520156 3.4200642 3.561042 -6.8370433 -9.481721 -1.4527332 -9.605082 -9.793413 10.859528 16.112507 9.444343 8.08822 0.38894746 -2.446854 12.594261 14.019385 1.498876 0.635537 -4.103361 7.228943 -4.936039 5.3414364 2.6986818 7.363661 11.414108 -0.7623067 -6.406176 -15.099902 -5.7904944 4.225049 -7.7190337 -14.274629 -2.68601 -6.826412 2.2750869 -5.0432405 -3.3104908 10.802185 0.24993727 -0.79928863 -1.4398081 -2.6728687 14.928029 -7.1403418 -1.4760729 -4.397775 5.8682833 -5.0873356 -3.3032613 -7.1889977 12.363562 -1.7150552 1.5913137 -2.0903828 3.0582707 -2.9039128 6.7798853 3.753932 5.675322 1.7696242 2.1061625 10.485169 -2.4004705 -16.573483 -4.0368505 -1.2984462 -1.4697669 -2.976088 0.14799944 -0.8456477 6.0008245 -5.202121 0.14583264 1.7433339 3.3008664 -3.1564891 1.3162222 9.267444 11.2311945 -8.842245 18.527422 7.499466 5.145387 -15.643898 0.7823593 5.685565 9.32052 -12.304873 -10.532173 -1.1383216 8.272588 -12.1641865 0.31266424 -9.354581 2.120839 -5.1352715 7.4532866 -1.0978118 10.219763 -8.047773 4.477069 -7.893118 -9.9290495 6.3165436 3.3661342 7.4739957	Guanosine 3'-diphosphate 5'-triphosphate hexaanion is a ribonucleoside triphosphate oxoanion that is the hexaanion of guanosine 3'-diphosphate 5'-triphosphate; major species at pH 7.3. It is a conjugate base of a guanosine 3'-diphosphate 5'-triphosphate. It is a conjugate acid of a guanosine 3'-diphosphate 5'-triphosphate(7-).
71581022	8.251144 22.517464 5.6096344 -13.404564 10.488985 -27.746624 -4.478725 21.838055 -0.17198297 15.690012 18.987974 -22.782785 -0.12142201 4.136457 3.198236 -12.173251 4.243782 6.286405 -40.787167 11.828913 -24.659977 -20.250383 -18.006514 -30.828564 -17.621319 16.881426 4.0594153 25.309242 -13.419563 -17.847054 1.571427 -4.812275 3.5835078 21.227234 24.799492 13.410201 -3.1113477 35.027485 -2.5937185 11.140059 -15.076065 -10.4367895 -5.5156937 -9.47278 -29.72056 -1.1790249 3.3421822 3.9817202 -2.5282712 16.911745 26.790577 3.8425496 17.96791 17.162489 22.989367 -14.281613 4.401765 -2.8125455 -6.4032674 -15.932721 1.683531 -24.28755 11.769092 30.26036 3.5474672 -0.97260463 2.9506478 0.27597776 8.248457 1.584457 -0.61492866 3.692495 -24.212616 16.925785 -2.3265114 3.2158506 -16.822239 15.224893 6.195676 6.8126125 -15.947096 -11.291111 0.06892976 16.511908 4.1050296 -2.3581128 16.520224 9.483416 28.807835 -17.068981 -0.9859872 6.964342 14.254262 1.731878 -4.44453 -2.9254184 15.657962 -3.0823226 12.803279 13.423779 16.147236 15.157742 -16.767815 -1.5565819 -11.430603 4.6927915 4.771615 2.722625 12.272205 31.877092 -22.087856 4.8763275 -19.732662 -4.1890697 15.079516 -4.4456277 -3.7311344 5.711466 19.64158 24.223057 29.852123 4.1376104 -34.071102 -0.99636924 14.776169 -36.817364 34.28235 25.174625 -1.2168932 26.497934 25.76677 -8.374281 -20.65815 23.162722 33.189705 -2.9613721 14.345509 4.261301 40.256474 14.015878 -9.855087 -3.279062 5.4532623 21.457315 38.864487 -38.45821 -13.65874 38.28441 -32.78164 5.7893295 20.641426 -0.055962615 -29.230724 7.559075 -15.35769 10.817403 26.09256 32.273586 39.581146 -11.571845 -23.612875 3.2217093 -29.271046 -17.709734 17.346874 -8.106013 35.23454 22.725983 -19.410938 6.2912602 11.3742285 20.688974 9.932146 -5.870579 -1.3985479 -7.29945 38.843166 13.670357 -17.603495 -19.052229 2.8128932 -0.9119856 -11.029705 -0.4793659 23.784693 7.53518 -3.75627 -4.107139 9.129208 9.235865 17.591206 25.101894 -1.2725465 -5.343428 -6.1616597 9.35051 2.033189 5.1615133 4.119979 -0.034226775 -16.470644 -11.810217 16.079788 19.11902 4.831134 -7.4588437 3.240552 -3.11937 10.884589 12.939945 -0.94593805 3.4443333 7.30676 -7.8492045 1.4056741 10.342408 -15.01424 7.0595694 22.282322 -6.1111264 -7.879125 -2.5299528 -13.729887 12.912263 -36.988914 -7.466171 -11.451504 1.3037804 -6.322153 7.677897 -1.5856786 14.020604 -14.172138 -9.72116 -1.1215081 2.8194551 30.404535 -2.3655038 -7.470849 -2.1798592 4.373108 -4.7759438 2.6487472 -7.734194 15.1636 2.687978 5.47642 -12.686366 -8.187375 7.5287743 20.149248 5.6159544 3.446583 3.3676622 -1.1608896 4.9308867 10.196166 -29.670559 -14.280829 -8.242006 -2.335253 -15.576916 -4.8651114 -7.6610737 12.87734 -4.965982 8.75831 -6.8488727 17.246449 -9.625682 -7.348737 0.8398761 14.080294 0.26760244 20.680761 18.759579 -9.271147 -18.545313 8.965642 -3.6370282 -4.4128356 -8.803537 -11.714862 -3.3092904 21.50889 -5.034418 1.9969124 -6.3226767 16.00271 1.6396513 22.95405 -1.4036582 20.478323 -4.339839 6.866487 -25.070904 5.851447 7.1297536 11.800032 13.375377	Octacosanoyl-CoA is an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octacosanoic acid (montanic acid). It derives from an octacosanoic acid. It is a conjugate acid of a montanoyl-CoA(4-).
12445034	3.9986176 2.2113032 -2.846345 -1.0567008 -2.641281 -1.0230368 -6.005731 0.8828531 1.148553 6.2237315 3.2805426 -3.321209 0.7065578 10.923128 4.50298 -0.8560327 6.570451 -2.266824 -5.1052504 4.3562055 -3.4637733 -7.5094795 -5.022773 0.052366547 -2.7540874 2.0984328 -0.3512072 8.272869 -0.49695557 -5.043176 0.26107594 -0.6974505 -0.15605712 4.9159307 5.4049826 1.1338254 0.6422439 2.93214 -3.0789557 -0.51915795 -1.9894176 3.2521882 9.367077 -2.4671762 -0.22038661 -2.7200217 2.5459652 -2.6040921 -0.18183492 3.5998359 4.874148 -4.7285523 4.0427804 -0.07603024 1.3103913 3.893641 -0.41771996 1.4965166 -1.2131184 0.09080346 5.464821 -4.0494466 -2.6785045 5.127642 -2.3031821 -2.129857 -0.47287917 4.679526 -1.4776378 -1.1546438 -1.0650927 1.7366014 -3.8270063 -3.1011271 2.5992088 -2.0789294 0.41591948 4.7266364 3.7032988 3.866621 -0.53203404 -0.7586056 1.9226955 4.654066 1.4128542 -3.3308074 2.3941782 -4.708443 7.1435823 -3.2179246 0.5026947 -0.39987135 -0.15332432 0.79504347 0.07139 3.7367396 -0.15253364 2.3615696 -4.8432255 -1.852279 -0.8442233 -7.525789 -3.9758615 0.23867358 4.2756176 1.5359324 -1.2645099 -5.1703916 -0.7432449 1.9725138 -3.6193724 1.5156285 -0.73656183 -1.2433115 4.1416845 -2.9055638 1.5618614 -1.4326521 4.019646 4.535596 2.3608804 0.9440345 -0.74644107 -0.87686384 5.5960326 -7.2983956 5.6022406 0.4243241 -1.8476385 6.130173 3.382078 2.9521651 -6.2028565 0.8145278 6.1160502 3.2915015 1.1338053 2.431212 4.0445666 6.890985 -2.2174904 -0.6604145 -1.9447122 1.9952855 2.4658015 -5.206536 -3.0096734 1.458584 -4.2811275 0.48289877 -2.1009364 -3.7834702 -6.8562603 1.6009045 1.4643312 -2.097588 2.61514 3.2533832 2.29355 -3.6356592 -2.1829147 1.0933491 -3.3389273 -2.7517855 -2.3945973 0.13997193 2.6719296 2.4855654 -4.4450855 -2.6711495 0.71707505 3.5013747 0.6220519 1.4167331 -0.27596015 -1.7660433 -1.2921922 4.356006 0.07628079 2.0134103 1.277185 3.308126 -3.13387 -1.5971352 2.9518058 -1.70458 -6.9051 3.0481665 -0.49138293 2.1953142 4.4558053 2.217842 0.09988681 -2.5092263 0.34808713 -0.8240427 2.684001 -1.5821395 0.76842403 1.8677163 2.3454149 -3.0961409 2.9707153 4.8287635 -0.38218713 2.3071918 3.3767235 -2.7641444 3.053865 4.140961 0.13203716 2.654039 -1.9728482 -1.8216474 1.2586305 0.69662917 -1.2762353 0.68801284 -0.46486795 -2.791654 2.970002 -3.9694471 -2.6493423 -0.8904344 -1.5531526 -4.8524785 0.8921209 -0.23354363 1.2859665 0.36883384 1.665657 2.973737 3.883975 -5.4186444 1.9378697 1.66451 1.921324 -0.48882207 -0.21226633 -6.0760326 -2.78965 -0.45923856 -3.0340276 1.2580961 -4.050948 -2.1907227 0.8083282 2.1898997 -3.1233788 -4.6183696 -0.8533191 3.757473 0.6376755 -0.06709856 1.0319384 3.5398173 4.1415725 -2.2980614 1.3652405 -1.9170067 -5.0406246 1.604471 -5.5134926 -0.17911704 -5.3033953 -2.8004026 1.3594607 -1.4669238 0.22391775 0.8630574 0.97401357 0.12437386 -2.2019906 5.1851997 1.8471181 -5.861472 1.4378964 3.5662994 0.24464881 -2.8997183 -6.5162687 -0.8721641 -1.558171 2.4477005 1.6958637 -3.8425138 -4.4628305 1.7196451 2.4252656 2.7769117 0.80802417 0.71464324 6.93295 1.0279217 -3.1458032 -7.5645547 2.955835 -1.071149 -1.7095708 3.9646685	8-hydroxy-alpha-humulene is a sesquiterpenoid that is (1E,4E,8E)-alpha-humulene which is substituted by a hydroxy group at the carbon atom attached to two double bonds (position 8). It is a sesquiterpenoid and a secondary alcohol. It derives from a hydride of a humulane.
68721301	-0.64320904 5.025506 -0.7076857 -4.576168 -0.58347267 -9.96771 -3.1472857 3.0770833 -3.8011203 2.0533695 6.9105725 -6.9628325 3.1983376 2.5318885 2.245388 -1.9183538 1.9597661 0.58916914 -9.369909 5.3984556 -3.838991 -4.906206 0.5999979 -8.063133 -1.4054441 -0.9381803 2.6077323 7.57717 -3.4787948 -4.870474 -1.36437 -2.8798125 1.282629 3.7414353 2.952021 4.6409664 1.6595598 4.175461 1.4001797 3.7128878 -2.9550679 2.6327136 0.17350526 -3.4697776 -3.9183478 -0.70178694 3.0904117 -0.6406989 -1.7961824 3.9052093 6.198267 2.530854 -0.071640104 2.9433255 0.68273085 -0.49785623 -2.43691 -0.63112056 -0.27282655 -1.1012821 -1.4711918 -1.674948 0.9811541 3.2908018 -3.3758574 3.2688382 2.124119 0.42735735 1.8340647 -0.2142709 3.3630805 3.1504803 -3.9129806 1.6745121 -3.31804 -3.1584978 -6.7480917 5.0315995 3.7954626 6.2689 -1.8992254 -4.37255 -1.2152057 1.7939032 1.2588186 -3.7147036 -3.1317132 0.6443566 5.630865 -1.6382289 -0.4853949 -3.663492 1.0217884 3.3874984 -0.34027535 -0.22694626 1.6250998 -2.559753 -6.2886615 -0.5117293 1.8523839 -2.0206225 -5.227781 -3.6927707 0.033711806 0.8326024 -2.1546848 -3.0272803 0.5877763 1.4527315 -2.047983 -3.409359 -5.09743 -2.0941741 3.6872773 -1.9588543 1.7419007 3.9622138 1.2292911 4.8950877 2.3034477 -0.9522782 -2.7359426 -3.2277582 4.4497337 -5.7720942 5.8401666 7.727434 -2.4575138 1.0051054 3.32559 0.33347172 -6.973845 1.7119904 5.776692 1.9931619 -1.6110178 -2.8551373 7.698698 3.3160443 -0.9692781 0.6370278 -0.5190081 3.4351711 9.519892 -9.52881 -2.42666 3.406185 -2.860808 1.1109959 4.2370553 -2.7962196 -8.348737 1.8595651 0.34069958 1.9953957 4.478194 2.2987099 4.748407 -4.710377 -5.5354886 0.7271352 0.05747822 -3.5767934 3.6301017 -3.3203876 10.1944065 5.1220775 -3.857407 -1.4778394 0.024171967 3.9599423 4.5051804 1.4913943 0.31788433 -1.0428104 7.88263 2.1565297 -5.3162875 -2.4849393 5.2124143 -3.4261153 -8.451072 -0.26587838 3.515483 1.2715977 -6.5253477 0.20607089 0.14444117 1.5903107 7.556169 3.2226453 2.9172742 -1.6286383 -2.509954 1.0268252 7.2134047 0.4838576 1.1544244 -1.0564413 -3.0371861 -3.5899823 2.0162427 3.8398492 0.08040553 -1.571465 2.3128574 -1.8093488 6.04781 2.2934206 -0.10065076 2.9337769 2.062649 -1.5909948 4.5356092 0.2937585 -3.6983638 -1.8892971 3.3547587 -1.9002142 0.09787662 0.7228141 -7.45074 2.1587563 -6.9947915 2.0355744 -0.16564439 3.0100439 -2.0240521 0.8372364 3.4167042 7.1659946 -1.3597089 -2.7097163 -1.361841 -0.6672133 0.6853879 -0.4599461 -4.0247426 -2.390378 0.018493466 -0.89931226 -1.2539351 -0.31096694 1.4178038 -2.6056516 -1.0291295 -0.5000349 -4.578099 1.3776324 4.353878 4.6095357 -1.3378977 1.0576437 -2.696878 -0.80895025 4.765406 -3.3764648 -0.2168207 -3.0334296 0.26022968 -5.736841 -3.003953 -0.36567715 -3.5924835 1.1266792 2.7803276 0.407472 1.8615408 -0.9084745 -0.07010165 -1.1164508 1.9195448 6.5773654 5.0766788 0.801151 -0.11726241 1.574146 -0.25284392 -0.7076117 -6.6396337 -1.3084526 -0.87070286 3.6887536 2.8759017 -1.129425 3.543033 -1.4150146 3.4228587 0.59300435 4.192161 -1.0971905 4.4751215 -3.1177752 0.10109432 -5.790888 1.0798422 -1.6238842 4.202782 3.987405	2-(p-coumaroyl)malic acid is a carboxylic ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the hydroxy group of malic acid. It has a role as a human urinary metabolite. It is a dicarboxylic acid, a carboxylic ester and a member of phenols. It derives from a 4-coumaric acid and a malic acid.
5460277	0.4264272 1.4751806 -3.3458402 -0.05863997 -2.6937435 -5.1595798 -0.5534758 -0.199595 0.50654197 2.901283 1.6743041 -3.912955 -1.6756371 0.9714887 -1.3619478 -2.2135432 2.6959496 -0.21381614 -3.5259247 2.4652693 -1.3042772 -5.2612915 -2.8821862 -0.21559304 -1.5795608 1.509532 0.0894295 1.4584165 -1.0954992 -4.684818 -0.5710969 -0.7098987 0.90539354 5.261891 4.4483414 0.9619807 -2.5518167 -0.80240935 -2.676934 2.262686 -2.7974863 2.8104084 4.012866 0.22034162 -3.0284724 1.1712178 1.3271961 -0.13111615 -1.5330776 -0.71987504 3.194979 -1.1014769 2.7309773 1.4569899 0.3414194 3.003766 -0.2484767 -0.1334716 -1.6471816 -1.4203336 3.1781435 -1.9243084 -0.16997723 3.864575 -4.475218 0.28543434 2.5817661 3.9954958 -2.1769364 -0.4034089 -0.9627559 3.3225682 -5.8970103 -3.71051 -0.8319598 -4.677143 -3.2885904 1.2545514 2.349602 3.6352408 -0.91840976 -3.7765944 -1.0754316 3.897668 0.8791096 0.03717722 1.8395516 2.0706544 3.6576672 -2.117803 -2.4009604 -0.8900299 -1.8753681 3.4012494 -3.6035702 3.480765 1.9406399 0.92321366 -2.1101503 -1.2460102 3.0514755 -5.7956533 -2.9049273 0.30169678 3.5044408 -0.7916603 -1.427835 -3.1287804 -2.5153363 3.876167 -1.5592539 0.49918365 -2.738336 -2.5322251 4.279155 -2.3009984 3.6169822 0.012764841 1.4790667 3.485368 1.3389795 -2.8038788 -2.8247476 -0.08009823 3.4229097 -4.809814 7.0566535 1.2751552 -0.07364208 2.8538268 2.362889 0.5935869 -4.2383866 3.8101044 6.8565545 0.05822231 2.583081 1.2766463 3.9720292 3.1802437 -0.87868166 -0.4860361 -0.1889292 1.3533366 6.2799993 -1.7506645 -3.8054533 6.3518906 -1.661569 -0.97024536 1.8589889 -1.0214976 -2.993482 -0.72160614 0.3176779 -1.4488142 4.966841 1.3063242 2.8382332 -4.299607 -3.5909305 -0.2195527 -6.0213823 0.20698059 -2.0292263 -3.3066032 9.969138 3.7790582 -3.7500908 -2.9048913 0.43892127 1.7385046 4.69468 1.144164 -0.7571827 -2.9090264 2.3370717 5.2053947 -0.7606176 0.57973975 -0.42198023 0.6992282 -3.3089375 -2.8246903 0.6821958 -2.3798344 -1.7587126 1.6475763 1.3033565 -0.86293674 6.4208965 1.2741276 2.3492377 -0.4406242 -0.5497616 0.83009344 2.409531 0.58873206 -0.3260225 -0.11835928 -0.77664095 -3.1691887 1.3952091 4.5053296 0.35842088 0.9192763 3.5093243 -1.2500186 1.6736019 1.5198952 3.1764464 0.32414466 0.46798807 1.7248509 2.436758 2.2016473 -1.130166 -0.49357492 -0.6987063 -0.402655 2.4673483 -4.4848976 -2.2040951 -0.35817647 -4.6599355 -3.3093114 -0.42080307 -1.2257878 -2.7662375 1.0463941 1.2498415 3.0171835 -0.74296975 -0.39110732 -0.079738885 0.86914426 1.3296678 -1.3230531 -0.33752808 -2.2937737 0.26806703 -2.1751776 -2.7097495 0.8541181 -1.0952141 -2.0445795 1.274887 1.6907544 -1.6857678 -1.378192 4.081288 2.720952 -3.7408366 0.50881624 -0.6189493 4.293807 2.8867912 -2.724257 1.2347378 -1.602806 -1.9882034 -2.2324438 -3.5109415 -0.120484516 -1.2081597 -2.118679 1.6051121 3.251596 3.5552905 0.5507662 0.34978896 0.17898299 1.6771442 3.6760504 2.8327374 -0.5628825 1.234237 -0.067176506 -3.801221 -1.5330658 -2.0083263 -1.4866126 -0.3030576 0.69658494 1.1722678 -2.5025754 -1.9260823 2.8927364 2.42229 1.1157457 5.288521 -3.8013272 5.046833 0.1455607 -1.4497604 -7.627613 0.33617738 1.2482798 2.6570702 1.7957455	6-aminopenicillanate is a penicillinate anion. It is a conjugate base of a 6-aminopenicillanic acid zwitterion. It is a conjugate acid of a 6-aminopenicillanic acid.
71448933	11.919552 24.651012 2.4964144 -7.543301 3.0008557 -30.29337 -5.9267516 14.652762 9.039595 21.098444 18.729202 -19.219633 -3.717847 18.251865 7.220037 -5.214895 17.207598 -4.930549 -41.0692 20.291525 -26.06499 -25.365702 -27.534243 -15.757593 -25.4896 9.610351 6.819889 31.279987 -6.899552 -19.073452 1.2005856 3.6722195 2.0180256 21.771553 29.88721 5.7764673 2.0869706 21.263464 -5.2265086 2.5570107 -18.974083 3.0577354 5.2829175 -7.2454996 -20.637169 -2.3548489 10.556243 -0.16181612 -3.76348 15.76633 23.4228 -5.424417 17.139212 7.875196 21.190823 1.1367109 2.8330784 6.8992453 -9.528799 -13.365307 11.142874 -18.319334 9.352935 26.062313 -10.426081 -4.214879 8.380146 6.8155684 7.4659467 -1.3516003 -4.9029803 11.610027 -26.781094 9.171384 3.8380573 -3.1820173 -21.436083 17.342327 8.738279 9.668097 -11.23785 -11.179494 -2.4634984 15.957552 4.1604986 -10.310132 18.278687 2.050516 26.728909 -14.359646 -0.05936791 -4.2194104 3.6012223 6.1845183 -9.074642 4.514252 13.510985 -1.6853663 1.6356627 -0.6429816 11.439022 1.0966352 -20.167255 -1.0239034 6.938769 1.8412418 -7.5355167 -6.354394 0.79424894 29.151012 -26.090063 -2.0957778 -4.1793027 -2.6213083 20.86271 -10.042954 -3.6476338 2.0968451 18.680481 19.778456 19.579369 1.7927804 -29.755629 -2.46859 16.937729 -30.539785 37.38688 17.824492 -10.584943 26.92094 15.270947 4.0512967 -27.136116 21.54205 34.08917 1.8236529 13.551229 3.6255207 33.739754 23.641056 -7.5097737 -3.730124 6.6262317 20.519096 27.52891 -24.35005 -13.810054 31.539629 -28.596773 4.9181604 13.6073675 -0.7230962 -29.165718 5.918368 -2.4121008 3.0601294 26.885422 24.654213 29.78088 -15.187214 -21.815212 1.7587242 -29.037827 -12.59238 -4.617274 -13.618754 39.565186 13.466806 -20.917797 -6.321459 4.9372587 14.762239 14.048072 -4.6671343 -1.4076658 -9.4041815 24.260767 19.00251 -4.004608 -0.7207121 -2.0075333 3.1517265 -12.661406 -0.9836481 19.72459 1.8024685 -0.7941512 -7.6638207 5.445911 1.1030152 22.954199 17.49419 8.563667 -11.957823 -2.3616242 11.816514 8.405775 -2.632192 -0.16031581 2.31025 -2.5752864 -7.809542 18.842638 22.433554 8.187316 8.935494 4.961745 -4.130624 13.54223 19.037434 6.4380746 2.2986598 -7.4609933 -1.2755871 1.6658858 16.093437 -3.3572903 4.756021 10.914626 -1.9454265 0.95435274 -15.999618 -11.001165 9.182853 -14.154351 -18.474136 -11.74335 3.3653681 1.7240804 4.1792836 0.35745794 10.045276 -2.8662362 -3.4989336 0.6909227 5.4346905 22.051905 -2.8490958 -3.9095242 -13.671841 -0.66217875 -0.87082 -5.4542875 -2.2424836 7.40205 -2.3043952 -0.98152405 -4.39594 -5.906384 -7.8372617 17.707632 8.928575 2.2582433 4.335384 -1.9804121 16.998032 8.849694 -25.078354 -5.6056547 1.5291693 -9.803507 -7.1037936 -8.4338 -1.3087848 1.8870318 -7.2278843 11.058725 0.3839617 14.243939 -7.0302296 -2.0689259 4.312771 9.122427 1.5262399 31.273087 5.5073752 -4.2550626 -16.541845 -2.5570714 -3.7809343 -4.7270317 -10.111687 -5.587065 0.813252 12.317331 -19.61722 -12.488615 -9.382722 18.670229 -2.2546804 15.083872 -7.434969 27.52367 -5.848637 -2.038971 -29.034311 -1.5819728 5.6104426 8.925235 11.464445	Ursodeoxycholoyl-CoA is a member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ursodeoxycholic acid. It derives from an ursodeoxycholic acid. It is a conjugate acid of an ursodeoxycholoyl-CoA(4-).
23584684	-5.0996265 7.265484 -9.498187 1.9552754 -2.2157743 -12.37948 -8.256765 3.044923 -0.9045882 6.4744234 0.7960057 -9.04616 -1.0804701 19.783121 4.7657814 0.36009544 9.793115 4.247932 -19.017103 7.4108434 -11.7904825 -11.065001 -5.7915583 -8.414985 -3.7046716 2.0878425 -2.6130538 15.186777 -4.221804 -7.8840923 -1.7827259 -4.9405017 6.7125072 9.185768 9.936572 3.3125176 0.9030691 0.95444643 -8.46864 -2.153279 -1.4635442 5.1836247 4.5472527 -8.1260605 -4.375568 -9.572191 9.917126 -0.28016326 4.201243 8.96072 9.295701 -5.3998084 10.108618 3.2681003 -1.4992545 0.7711581 -6.5534363 -5.0253105 -7.9485145 0.80622125 -0.5840376 2.0783536 -2.6831448 9.2396 -4.004125 -0.9656796 2.5525877 10.241406 0.9015409 0.44729114 -2.0782154 6.4275928 -8.552927 -2.8264515 2.9467106 -8.640137 -10.120227 16.129133 13.1109295 13.094705 0.9725176 -6.4616437 5.9451413 7.6513324 -1.0834094 -4.652711 8.412069 -7.2692575 16.723349 -10.132633 -1.8442154 -6.848507 0.27556223 1.7497873 -6.081205 9.792516 -2.0624115 2.8871222 -4.9272575 -3.6026044 -2.691633 -12.134637 -15.501282 -2.5789502 16.746845 3.8581693 1.5879724 -10.090102 -2.9533198 9.317428 -8.695754 -8.681458 -9.343718 -5.9739223 17.778906 -9.88094 8.276181 -0.27001107 9.562835 11.843212 3.9704762 -1.1493257 -13.88487 -4.18678 18.241655 -18.734846 19.812538 6.671361 -2.906368 13.240163 12.008818 -2.7584422 -17.835733 8.574633 22.379623 6.8380065 3.9871535 -2.2713377 5.9760394 16.43968 -3.8341064 -4.479173 -1.2664344 10.821145 16.8466 -2.8846562 -3.4504423 9.646709 -15.507026 1.151377 10.299456 -6.086477 -30.836416 2.7111318 -3.7379422 -6.425073 16.266285 2.0557365 4.5283427 -16.114687 -6.3103437 3.8545067 -15.478744 -5.8920894 4.7432766 -6.493654 20.253347 11.880157 -9.745242 -10.902065 -1.4978733 8.290029 11.573402 -2.993854 1.7221192 -9.964181 3.4602947 8.579756 -5.590124 7.484927 5.9015713 -0.56481373 -10.146282 -8.014915 10.165622 -11.571336 -9.164199 8.628807 2.7638993 -0.9353312 14.037072 2.9983752 2.3255153 -1.9007139 -7.0728316 1.507791 6.345936 -2.4861581 -2.3177004 3.2207828 4.204939 -18.264687 8.434402 10.779224 3.3505898 5.9239616 1.0001069 -8.339728 5.794595 3.9874153 3.3861215 8.9286175 4.2851405 -0.8128177 8.02278 5.764928 2.301666 2.1240265 -7.9399986 -6.8458967 7.8374743 -21.355446 -7.423921 -4.511658 -14.487647 -8.039963 3.1627421 -8.133563 0.9353709 -6.4375787 4.3562365 8.586995 9.111929 -1.5987933 -3.7968452 -2.2437587 3.4379346 0.61337215 0.99424237 -5.1788235 0.66826063 -12.980662 -9.540567 1.7534585 -0.9721139 -5.893398 5.40504 0.8698951 -4.064088 -2.8239777 12.540167 11.773825 0.22541952 5.237107 -6.1791053 5.7305965 11.717865 -14.364371 0.37749368 -6.264608 -7.6607356 -3.768269 -17.391863 0.52346957 -17.788853 -0.981156 -0.9067727 -0.107720345 6.6378503 9.105131 5.318868 -9.045801 -2.1067302 13.841918 14.030575 -10.123673 5.070368 6.349367 -4.3803883 -7.3458943 -21.467422 -11.215117 -10.435074 12.506959 7.4458656 -12.453035 -3.3466427 -1.0100611 16.54149 1.9955342 -2.7985592 -4.868878 20.622675 -5.8411875 -0.3546947 -12.313942 6.570296 -4.213874 -1.4913317 6.9899573	Jaspamide F is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.
154575	-0.30368948 5.5619287 -2.5069602 -4.8768115 1.7915242 -5.1697483 -9.728978 1.6561072 -2.4288814 -0.23147851 8.417384 -5.430453 0.3656221 7.474876 3.590052 0.59185004 5.151183 0.2770648 -11.454905 7.416845 -6.050636 -2.6998868 -0.5224283 -6.402987 -1.8235263 0.18510637 -0.7471039 10.867841 -0.7935735 -3.9598892 1.5000528 -1.342082 5.9578094 6.010866 1.8739072 4.531184 2.950575 2.8316681 1.6164234 -1.096064 -5.756853 1.3730683 2.9367251 -5.2326713 0.7398294 -4.425131 8.0554085 -7.3580465 -1.6680635 4.0781965 6.9903955 -0.49900147 6.489219 3.035882 1.563229 3.8305678 -2.8251119 -1.2680346 -7.053121 -1.3554589 1.2287244 -1.4436978 -0.86677253 5.6140285 -1.696208 1.2770259 0.9660239 2.0140016 0.32480305 2.0263493 0.010207236 4.6181602 -1.4562423 -0.69428027 -2.7946138 -0.85355246 -4.56508 8.106173 9.077703 9.225658 -1.3783963 -4.862403 -0.2708197 2.118907 2.0432856 -3.8788168 -0.6434728 -2.1858857 12.406492 -2.3893294 -2.6157343 -5.5375175 -1.3907822 4.2008433 0.8818672 3.9363036 -1.4427412 0.62603223 -6.4286876 0.12518741 1.4556117 -6.0615015 -7.9230456 -3.8267148 3.9934998 1.2398527 -2.468742 -6.7772646 -0.98238766 4.5731487 -3.6398304 -4.3859563 -1.7726068 -1.317764 6.4515676 -4.7489014 3.4451203 3.2933166 1.9356194 5.319599 3.4681547 -4.078317 -4.86803 -1.7931337 8.559052 -8.369948 8.839391 4.212593 -0.7923465 2.7397463 4.276049 1.2745888 -12.1277 7.728282 9.4339695 5.0171785 -0.21488278 -3.7382052 4.9405684 7.6681986 -0.95543385 -1.5940418 -0.53209794 2.3918538 6.60175 -10.700424 -3.9160213 5.567108 -7.242157 1.90087 6.296447 -1.4311957 -8.928467 1.1413102 0.5153965 0.3490208 6.7328687 -0.5949986 1.2331432 -7.4006586 -4.1187043 -1.649289 -7.9336486 -3.2450285 2.583862 -7.993288 12.575919 5.4276156 -4.4199944 -3.5280163 -2.9562118 -1.7219352 8.039577 -3.175754 3.3059924 -4.295837 1.644156 0.5942594 -5.5807 0.020660639 5.4187007 1.3819767 -4.7991915 -0.9781985 6.804903 -0.5269524 -6.011171 3.0599642 -2.4321067 1.490858 9.7217 0.14253171 2.5134692 -2.4584339 -5.5387926 -2.0888813 2.4125276 -4.0478873 0.1671964 -1.2336389 5.1421747 -7.822047 4.1350408 3.6928668 0.71234316 4.5212774 -1.1820931 1.0788318 4.045497 5.3000402 -2.813203 5.2494125 1.7598155 1.4655435 6.015664 1.6811999 -3.048946 -0.7423166 -2.4428298 0.55267847 7.4686146 -8.590375 -8.002033 -2.5171473 -3.2926857 -1.3212253 5.211242 -6.538148 1.1001393 -2.3326507 -0.7992784 6.7688437 2.505047 -2.1315548 -1.023637 4.1673093 -0.15152207 1.758824 -0.36073115 1.5815732 -0.31613624 -6.049092 -3.476998 1.7583356 -2.4923368 -1.1308131 7.2829103 2.0950963 -5.8200994 0.3376516 1.9700223 5.3648047 6.5753646 -2.0575294 -6.577486 1.173887 4.978559 -4.817612 1.9755151 -5.8484507 -3.5500128 -0.9026364 -3.969014 4.411028 -7.1956587 -3.186668 -4.256984 0.516832 3.169927 4.7063937 2.1405828 -3.3405213 1.5732164 9.430086 12.303208 -8.360186 0.9109537 3.0539734 -1.718353 -0.78392565 -9.910213 -8.2533865 -5.8455443 6.3387733 4.3831525 -4.2666516 2.929074 -3.6912394 4.002075 -2.843167 3.193014 2.523606 6.881437 -4.705149 3.6166158 -4.7486544 1.4991747 1.2560027 -0.39968148 5.6277757	Piclamilast is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3-(cyclopentyloxy)-4-methoxybenzoic acid with the primary amino group of 3,5-dichloropyridin-4-amine. It has a role as a phosphodiesterase IV inhibitor, an anti-asthmatic drug, a bronchodilator agent and an anti-inflammatory agent. It is a monocarboxylic acid amide, a member of benzamides, a chloropyridine and an aromatic ether.
71306343	2.0031538 13.69153 -9.581732 -13.000253 -6.4290943 -9.998787 -7.4386773 12.026535 -2.7059636 8.620808 6.2061186 -25.803257 1.0077323 19.448902 4.944014 -15.852947 17.03047 -0.61921525 -25.151762 6.6197567 -7.1787705 -16.94907 -4.4500346 -20.62377 -6.894576 11.473989 1.4808252 19.871265 -10.124435 -17.576738 -8.98505 0.6235242 9.083918 20.063326 5.6084905 11.874749 -3.4721014 19.348637 3.1576629 10.138461 -8.94217 0.24678935 1.9114544 -16.30069 -17.515865 0.46306238 6.5903807 -5.2120147 -3.1499915 11.842379 9.402384 -0.26568362 11.146555 21.594345 8.206838 10.480319 -0.53514147 -5.6879697 -3.4315276 -3.9979382 9.840559 -15.532983 -2.150564 16.572119 -9.53628 -4.584187 6.2740636 12.768332 3.6221907 1.2996101 8.487073 6.7248573 -19.576256 -3.6239219 -3.2161558 -7.4630313 -8.1219425 11.306244 14.017508 14.630293 -0.509253 -16.883492 -0.85006857 10.83498 5.7888274 -0.5418701 -3.973027 9.016 9.778402 -12.074909 -9.372741 1.2460669 7.6637807 -1.1192117 0.8007287 5.657216 4.4047337 -2.0115108 -7.756181 1.4867344 4.7754865 -20.521511 -19.489796 -10.082736 -2.79364 4.8712187 0.03776087 -6.4839 1.0894414 12.830891 -6.393468 5.2599216 -18.515987 -10.6213 4.755072 -7.264012 9.927301 0.06306775 4.090763 22.818737 13.244757 -3.6335466 -12.8066025 -6.9728384 8.321141 -17.997782 20.94082 9.863741 -7.7156873 11.445655 14.643588 -8.475491 -17.003601 0.88659686 27.12063 8.174605 1.6861176 6.1735845 35.23176 13.958027 -15.806311 -3.3236806 -4.763402 15.785406 15.804047 -27.362295 -13.838319 9.366944 -18.791094 8.3564625 7.8597407 -6.965835 -34.569862 1.6766926 -8.011337 2.1380525 20.766172 19.26898 20.089314 -16.113232 -18.423498 6.2507167 -6.773198 -13.649408 5.126985 -11.017234 23.178175 11.842841 -5.486801 5.300365 0.08894474 2.8332813 13.19727 1.8310976 0.3335997 -5.7257767 20.05732 12.018568 -7.297016 -1.871488 13.920817 -7.853476 -16.792253 -4.7209606 19.378304 0.82625127 -22.291136 11.890475 7.3819757 9.194683 28.624208 14.962166 0.9572346 -6.486516 -5.2195077 2.0621092 10.332766 1.2092507 7.716298 -7.5810657 -12.6122055 -6.883638 5.097494 15.26324 -12.687183 -4.699423 4.6811314 -3.2800345 12.416835 8.210205 -0.8808218 22.169085 9.9527645 -8.261357 23.192863 -1.5254937 -11.228945 -3.0471385 11.780931 1.7572184 3.1545722 -6.89002 -18.9212 12.655059 -26.48297 -1.3687892 7.9244733 -1.577709 -0.28640378 -5.4994416 4.801181 11.641935 -4.7423806 -23.06323 2.171255 6.895935 18.970377 -0.5753416 -0.31059608 -5.0958714 5.936536 -3.3224854 -14.872025 4.156832 -2.3789344 -14.966322 8.637631 4.970197 -6.5742884 -2.61148 19.675129 7.1694474 -7.512958 5.4580708 -4.24504 4.6021714 24.112642 -9.820982 -2.576779 -22.231728 1.5477438 -21.639036 -10.41721 10.249712 -9.81163 9.384372 4.989266 -6.2156577 3.957886 -6.530335 -8.856249 10.257433 19.314116 21.375944 14.401074 0.2311753 -3.382979 4.6745853 -8.702672 -11.013505 -18.162474 -3.007628 1.5373857 -2.2223759 9.651751 -6.6074743 0.88744676 -1.1008167 19.956308 -7.926159 17.402945 -4.841251 19.766298 -4.7686195 -0.17623022 -18.62829 9.770375 4.3516192 14.063579 15.02291	Cobalt(II)-factor III is a metalloporphyrin obtained by formal dehydrogenation across positions 7 and 8 of cobalt-precorrin-3. It is a metalloporphyrin and a cobalt corrinoid. It is a conjugate acid of a cobalt(II)-factor III(8-).
23421207	1.7719244 8.434677 0.47915432 -0.5582903 1.7694963 -13.152703 -3.546763 5.01245 5.1792126 4.6783543 5.0793586 -7.0690227 -4.8121185 7.9904666 0.9408407 -3.4785392 2.2014668 -1.6276289 -14.196018 6.185579 -6.0327063 -6.5502887 -8.095659 -2.7438486 -5.7309155 0.9357146 -1.591752 4.4490676 -1.2767454 -5.4623733 -0.07052022 -0.33269048 1.6074928 4.361736 9.063219 0.8787292 0.3888534 4.2821827 0.72797924 -2.4517443 -5.3086476 2.9164464 -1.0536629 -1.5132904 -5.290515 0.47027072 2.5545802 1.4235356 -1.3710014 4.9500265 8.1126795 -1.8745034 4.9485993 2.4737625 5.9605103 -1.5693849 -1.9890759 -1.8987013 -5.323735 -3.1077294 3.0993905 -3.7149146 2.164864 2.8540287 -2.640855 0.38663208 1.9673336 2.9703758 0.9255208 -1.9405022 1.2670444 2.7203634 -6.919958 2.0181189 -1.6406391 -0.7364434 -8.405505 6.407687 1.629882 2.4207726 -2.3156035 -6.86112 -0.7186583 0.8133409 -0.2480554 -0.4841763 7.132898 4.2526994 5.504383 -3.6575377 -1.4573196 -2.9659994 1.1238377 -0.03950291 -3.4577274 -0.6645331 5.6570973 -0.33909923 0.047739193 -0.8744368 2.6843953 1.1201366 -7.9314075 -0.9396568 2.7814622 -0.6953878 2.6112409 -0.8571771 2.5179331 5.7643976 -6.3495846 -1.5341384 -1.2598293 -1.7013423 10.841849 -2.1587603 -0.4554397 -0.81189483 7.333347 4.821774 8.097371 -1.702906 -12.076747 -0.97395843 5.393483 -7.90876 11.249095 6.6595383 -2.4949532 7.3505845 2.5096605 2.4945211 -7.5153084 7.582792 12.990769 2.3105376 5.9609942 -0.4487971 8.112582 7.4434953 -0.08978683 -1.4983654 2.149228 4.1837406 13.481455 -3.4862294 -2.7741315 11.881874 -7.7769055 1.6685779 8.630742 0.448306 -10.750719 -1.8014653 -1.0817626 4.291223 10.111774 6.772292 8.557336 -4.7746425 -5.33459 -0.5403919 -9.2266865 -3.3659055 2.9956224 -5.7451296 16.483074 3.7812023 -6.43268 -0.80689967 4.631695 2.4425437 6.7310224 -3.8462 0.84284055 -1.9835737 7.7316165 2.826533 3.8389957 1.7207386 -2.9205449 0.97908473 -4.021126 -3.1578915 3.2244222 -2.835893 0.55498964 -3.2413163 2.3677301 -2.7801425 7.175638 1.8147457 1.372288 1.4823263 -4.3610935 3.7871127 1.1398445 -2.1085894 -2.6936417 -0.57146364 -2.0576034 -5.009125 3.9664164 7.520831 4.5489764 2.4798458 0.8815867 -2.490178 5.3896065 5.5327606 0.76975626 1.4296999 -2.0687873 3.2151504 -1.8670082 4.294042 0.92289525 3.769021 2.904662 -3.28376 -1.904947 -10.185286 -3.0061471 2.8184407 -4.865517 -6.3133655 -2.8246768 -2.9775639 1.6251638 -2.5639515 0.7347759 5.0773535 1.0217791 1.789179 -2.53283 -0.5258022 7.3846655 -1.3411092 -2.4263144 -3.0284224 2.0461783 -3.9710164 -3.4743114 -1.5336728 4.46659 -0.48863783 1.3865213 -2.1655028 -0.19591856 -1.108161 4.4723525 3.334949 0.98535645 1.5112758 2.253738 6.1086106 -0.48250413 -9.046196 -3.3834763 -0.8512929 -2.4268844 -1.6050285 -0.3365265 1.6251383 1.3721633 -3.32268 1.0832442 1.8824779 2.1559381 0.38535237 0.6363209 3.7067604 4.091012 -1.5780607 10.909932 5.3087187 3.6155815 -6.1345367 0.65412456 3.2818654 3.0104303 -5.8898797 -2.598734 0.27745903 4.604758 -6.3043823 -0.8693409 -5.011151 2.98069 -0.34769773 2.4868996 -1.7990462 9.385332 -3.056621 2.218921 -6.702097 -2.4795263 0.9007679 1.7825737 3.2444377	Cytidine 2'-phosphate(2-) is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cytidine 2'-phosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cytidine 2'-phosphate.
119473	4.849099 6.1734433 -1.3560815 -3.2191195 -3.9305599 -9.863906 -3.2867434 -0.005794859 2.9147546 8.925264 4.638666 -8.907915 -3.2239995 9.529559 1.6175141 0.60024863 9.783701 -4.373922 -12.64804 7.138759 -8.366109 -10.194039 -9.154468 -3.2439122 -10.698836 4.446239 3.011932 15.418148 -0.84181637 -7.998811 1.1712415 2.4623175 -1.2100673 8.627117 13.545991 0.41423717 -2.6638057 6.2230797 -5.0755844 2.4731185 -8.156519 0.8015772 9.149384 -0.17991279 -4.5641036 -1.7991614 2.8285177 0.6747391 -1.8934205 9.2230425 5.7627583 -3.0984838 7.065133 -1.6130205 5.375871 5.3299513 0.279745 7.7670217 -0.9676134 -1.0706437 6.815003 -9.892298 -1.3196354 10.929921 -5.4325433 -1.8570919 3.5718465 5.2444043 2.4444711 -6.0183864 -4.3766465 4.3566117 -7.7766004 0.49725512 3.638933 -7.098848 -5.313772 9.1684265 3.0925376 3.777518 -4.3743644 -3.6920156 -2.771418 8.4613495 3.2499814 -7.7665954 6.7312303 -2.6499834 12.283523 -4.98539 4.077934 -1.702801 -2.641255 2.8459969 -2.3771524 4.571274 0.4377442 1.5969398 -3.6639836 -2.75665 3.1404555 -7.5752563 -11.053586 0.54604506 6.3793497 4.92302 -8.661246 -4.92666 -5.6967688 8.490699 -9.608608 3.5189536 5.5325613 -0.9709803 7.7640615 -7.734245 -0.41825283 1.9829428 6.7810397 9.090887 5.327202 3.4944897 -6.050975 -2.7896547 5.9205446 -12.713647 11.752596 6.330271 -7.7688603 8.066077 4.370295 2.2737763 -10.65966 3.4252095 10.688598 1.7699457 6.5291657 3.0624309 12.616685 7.9943805 -8.264934 2.2041674 2.4927697 5.248941 4.7652016 -6.4180403 -8.224255 7.7256055 -7.128106 1.3270797 -1.2793851 -1.817239 -8.363641 3.2129261 5.0229526 -1.7473001 10.152969 6.186419 10.465197 -3.797497 -11.018214 2.4469032 -7.362326 -4.737354 -10.867522 -3.5995748 13.685262 3.4649842 -6.717055 -2.3319137 -0.34073094 5.978089 2.826256 2.3648815 -3.5021403 -3.014485 3.318554 11.68953 -4.209623 0.24030384 -4.1270514 5.379022 -8.47399 0.7408351 5.756173 0.43361884 0.26827994 -2.7656932 3.9095986 4.338749 9.003319 8.840479 5.482254 -5.9888105 2.2417288 4.1768804 7.3025885 2.1624835 3.8786025 3.7620916 3.347266 2.1160247 7.161647 8.977868 4.7301626 4.4492917 3.019877 0.2830745 2.6720238 7.098944 1.2521695 -2.0088866 -7.022791 -6.951641 1.0879209 3.359119 0.05174309 -3.7728882 1.500045 -1.3464055 3.73126 -5.7957354 -4.6175222 3.378658 -1.0153499 -8.357076 -7.089358 2.553441 -1.1400869 7.599315 0.31486836 -1.3715689 2.9838178 0.616218 1.6489813 3.2762175 6.96517 0.799385 -2.7392564 -8.588253 -6.979558 -1.5116935 -4.2957807 2.2547278 -2.795105 -0.18594871 -1.8391751 3.728345 -3.3943923 -5.7013946 5.5895243 1.2638026 -4.611219 5.4888 1.3989966 9.142723 6.0572224 -6.3764205 -1.6377468 3.9913101 -6.3674936 0.30672324 -3.323307 0.5102644 -3.6084054 -2.6620333 3.504147 -2.7658725 6.877829 -1.8828354 -3.017557 -2.1117306 -2.9963238 5.805419 10.482722 2.3459823 -2.1959724 -3.757149 -1.1559713 -5.9984746 -7.9292026 -3.2421863 2.6717186 -0.66491014 2.820763 -8.742855 -12.161849 -3.5141442 11.76942 4.482918 3.7120237 -2.7692423 14.572029 -1.29197 -4.0113444 -13.791324 0.9240189 -3.4052222 4.755647 5.2290206	Muricholic acids is a group of trihydroxy-5beta-cholanic acids that are the 6,7-diastereoisomers of 3alpha,6,7-trihydroxy-5beta-cholan-24-oic acid. It is a 3alpha-hydroxy steroid, a bile acid, a 6-hydroxy steroid, a 7-hydroxy steroid, a trihydroxy-5beta-cholanic acid and a C24-steroid.
53480922	2.7787733 8.599477 2.849722 -6.5664134 3.973804 -8.718725 -2.7927258 7.1726723 -2.9777355 3.8583145 6.898439 -8.626226 -0.25732768 -2.3665202 -2.4109735 -3.4463851 0.016864523 5.308994 -13.299454 2.220075 -7.191468 -5.075869 -2.2232275 -12.735981 -4.2151837 6.6101313 -0.7403509 9.5434885 -6.4120965 -6.6857076 1.3088646 -4.6239395 -1.5386616 6.716707 9.426024 5.5845213 -5.1348963 15.563261 -2.0468464 5.1643524 -4.152779 -7.2208 -2.388154 -5.0570316 -12.634932 -0.3027608 -1.4331638 4.4915075 -0.7092858 7.6830134 8.659027 2.784116 5.962139 5.510683 6.4700894 -8.216224 2.3061576 -1.8295223 -2.4176257 -6.0870495 -2.3727226 -10.622563 5.1467624 14.1197 3.8916566 1.1840023 0.980277 -1.7307769 5.194996 0.30640316 -0.3676295 1.6044445 -7.739249 6.993453 -2.8675249 0.94792795 -4.275177 8.08786 1.7875357 3.4136257 -7.7431784 -2.889623 -0.8005633 6.2841177 1.9400405 -0.3935558 6.5485253 5.5480576 14.979669 -6.4811683 1.3080379 5.499991 5.1610866 -0.9122137 -1.6213094 -0.7474747 4.8242383 -1.9877304 7.3007274 7.4078026 8.050136 6.6625543 -6.232081 -1.6738927 -9.1989565 2.9202197 3.236853 0.40072936 3.9894357 11.70176 -6.538513 3.3426862 -8.887151 -1.1881602 4.592898 -0.78847915 -2.9789546 2.690704 6.712072 8.687946 12.379885 4.2020206 -12.21282 -0.4623374 4.388527 -16.260925 11.578707 12.845711 1.4338578 9.120853 12.366489 -5.533094 -6.273599 8.309561 11.232201 -1.9491767 5.5175457 4.056546 17.119545 2.6123185 -7.0357084 0.5129612 -0.2941244 5.998645 14.793932 -16.63883 -5.4415164 16.421865 -11.64936 3.353215 6.613291 1.9983386 -8.828366 2.232766 -6.400659 6.0572853 10.31635 14.024484 17.50777 -2.608296 -11.7877245 0.7540769 -9.951448 -7.5083485 8.236296 -1.1993504 11.58362 8.848356 -7.164955 7.617407 6.9121423 10.332039 0.6062407 -0.77919453 -3.486133 -2.6872804 17.887726 7.02154 -11.390474 -13.544334 0.47866124 0.68840927 -5.7859483 0.73388976 8.7999325 5.217992 0.37558895 0.22307885 5.9224415 7.458445 4.95024 15.126892 -1.4559925 -1.1963971 -2.0604768 2.4298553 2.1617503 6.6692553 2.8839118 1.1062068 -9.756686 -2.6886885 6.1966915 6.670676 4.0551224 -5.55588 -0.022754103 0.6910136 0.22651865 4.204823 -4.2820435 -1.705118 3.389779 -8.495666 -1.5932624 1.5261488 -7.323761 -0.102018654 11.869927 -2.8539214 -4.5655656 4.373375 -5.431526 6.929904 -19.093355 -0.45047334 -7.03976 1.258355 -5.9659395 6.2472577 1.1951522 4.6010966 -7.2148304 -5.0638275 0.79896677 1.4669745 14.568328 0.22573587 -5.8816233 0.59851325 0.3694627 -1.8918049 3.9547055 -3.3743448 6.620105 1.5955763 1.6316761 -3.1981978 -2.5467134 7.194288 6.8696938 -0.46802723 -0.5515921 0.65769154 2.23553 -2.0536633 5.1723065 -12.067738 -6.1765223 -3.0944052 1.842442 -6.6058006 0.70688874 -4.911979 9.623274 -1.9404628 1.8271412 -5.2658443 7.65335 -4.8926673 -5.263833 -1.2160684 3.633607 -1.1125803 5.8486648 14.422182 -4.8968496 -10.018999 6.4093375 -2.2710314 -2.265314 -3.9751422 -4.944166 -3.377316 10.367909 0.44573838 2.7448273 -2.648589 6.7468314 2.8299546 9.429639 0.26148224 8.023642 -2.5228 5.243238 -9.905542 2.1941304 0.54312813 4.727615 7.527156	2-hexadecanoyl-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a plant metabolite. It is a lysophosphatidylethanolamine 16:0 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from a hexadecanoic acid. It is a tautomer of a 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
15316212	-0.66714966 3.1364985 1.0533415 -3.0400763 0.46300265 -3.640221 -3.1834319 2.8645473 -3.3678594 2.7752588 2.169241 -3.1893144 0.279137 1.4350427 1.0039692 -2.9905493 1.4652901 0.97750455 -3.654826 1.7133503 -3.337178 -1.9461904 -1.3687627 -5.1062965 -0.07466766 1.226202 0.7674054 4.191986 -2.1379166 -3.5751143 -1.9331552 -2.3374252 0.60152876 1.4784122 0.5311638 2.628699 1.2517202 3.3874507 -0.79144275 2.3827455 -2.388865 -0.43238753 2.5654674 -1.7583971 -4.467525 -0.40342915 2.6627269 -0.18651846 -1.3772885 2.5117981 3.1406927 0.8718443 1.8301525 1.8562881 -1.1467863 -1.3013037 -0.46881118 -2.6683178 -1.8519114 -0.12077555 -0.7812976 -1.6123511 0.7099603 2.5310159 0.17940529 1.0389041 -0.9331485 -0.50631857 0.86613554 0.49765912 -0.099758625 2.8619165 -2.1708977 1.4543309 -1.2096788 -1.4454409 -1.7886643 3.2832088 1.3116134 2.667306 0.10825496 -2.4039748 0.76942164 0.23432717 -0.7402432 -0.44661528 1.8151679 -0.2254589 4.3939 -1.1008298 -0.18246594 -0.7700864 1.1811128 0.7250756 0.11087291 -0.10761971 -0.08308563 0.13558286 -3.0898776 0.16559184 -0.6296955 -0.0483227 -2.963842 -2.4088435 -0.3526476 1.3327094 0.77828705 -2.1877918 1.956054 1.5493608 -1.6370951 -2.0173972 -4.563243 -1.4877646 2.2134376 -2.0386293 2.3547893 1.4059163 -0.01516667 4.1024714 2.1594245 0.5393283 -3.6447732 -0.64479804 3.621247 -4.9148755 2.791498 3.9139442 0.6017075 1.0271392 4.61138 -0.6297955 -3.842303 1.6883869 3.8355417 1.206664 -1.1103256 -2.0267253 4.2902756 2.4112303 -2.587919 1.2337874 0.40610117 3.3211157 6.040163 -5.8538766 -1.3139553 2.170224 -4.2718678 2.7455945 5.2782907 -2.7301943 -6.3168297 0.73178464 -1.7667102 1.0801257 2.7753067 1.9277358 4.5361195 -4.0289583 -4.234323 0.2918674 -2.2016068 -2.9952648 3.291101 -1.0351343 5.530185 2.3722243 -2.4474874 0.5727944 0.80340856 0.7104719 2.9113364 0.41092443 0.72534776 -2.3935738 5.2147193 1.3487215 -5.5313125 -3.4879868 4.644823 -0.49762 -4.2547398 0.23798771 3.6029406 1.5360696 -3.2235029 1.876183 -1.1906517 1.3354075 4.5004954 1.8209206 -0.5979558 -1.3837595 -2.7128482 -0.20449044 2.023306 2.1883874 0.3962534 -0.25247318 -2.0799322 -4.430415 2.1076555 2.9151423 0.547337 -1.2042476 0.29759222 -0.16009492 2.764488 2.234576 -0.5426474 3.124615 1.4586962 -1.6412228 1.9660654 -0.6455694 -3.708968 0.03899525 1.976508 -2.435352 0.52908677 -1.1306384 -3.901808 0.6952402 -6.2815757 1.2491204 1.9693813 0.9727792 -1.2183497 -1.1788504 1.0345656 3.221767 -0.53758824 -2.0199828 -0.7054549 0.22980742 1.3033559 -0.117008105 -0.18244515 -0.09565133 0.009609945 -1.9854678 -1.219983 -0.43728757 0.78390884 -1.6417788 1.2269484 -0.3210887 -2.7406282 2.3985977 2.8629844 2.9235055 0.87835175 -0.8455384 -1.1952795 -0.9228891 3.8655987 -2.9298642 -1.4128559 -3.867386 -0.20013633 -3.3352592 -2.5425258 0.9059496 -0.8779697 -0.3911497 0.051687658 -0.46752545 1.8320922 0.54002327 -0.61598945 -0.37879395 2.4026127 3.6677303 5.283995 0.9988645 0.41723594 1.1352105 -0.3315791 -0.6123188 -3.8253305 -2.4128747 -2.1600814 1.3331518 3.5296955 -0.86731404 2.6272092 -1.0937154 4.096552 0.48304757 2.6722383 1.4122367 3.3043368 -0.8830321 1.6479962 -3.2212903 1.7183172 0.22786325 1.4214367 3.5576057	1-hydroxy-5-phenyl-3-pentanone is a beta-hydroxy ketone that is pentan-3-one with a hydroxy group at position 1 and a phenyl group at position 5. Isolated from the edible mushroom Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress-dependent cell death. It has a role as a metabolite and a neuroprotective agent. It is a beta-hydroxy ketone and a primary alcohol.
91825559	6.802151 5.9678025 -1.8019097 -3.1961336 -7.212768 -3.3282201 -6.0231094 -2.6128547 1.7829323 10.128379 12.561592 -10.599459 -3.417544 15.466898 2.1603873 -0.36469924 16.711704 -2.765989 -12.382873 5.6932573 -6.120752 -12.808339 -10.507751 1.8108532 -11.879354 3.0001917 -0.9940085 20.114893 -0.9503867 -8.292797 3.1720953 1.8940954 -3.5068707 7.5232916 15.522976 0.07663919 -1.4836366 5.8140135 -7.7284417 0.61939657 -7.431412 3.0699286 16.788942 -4.820305 -4.341078 -1.9416147 2.44713 -1.7350135 -3.5046744 5.076838 7.5329223 -7.29774 4.521882 -0.39370987 1.2497021 11.9678545 -1.1085665 10.2846 -2.4425373 -1.166524 8.682456 -9.076867 -3.0865767 16.9773 -4.9710135 -3.835245 4.539397 6.3131447 3.9869916 -6.7084866 -8.644861 2.4351358 -8.426988 -3.1183908 7.273831 -5.419599 0.91482556 14.4553 5.1561613 7.712776 -4.3567896 -2.176508 -1.6482351 10.806539 2.2033048 -7.7056026 4.2047067 -6.2255325 16.291382 -5.5610075 6.2165785 -2.6382227 -6.1355577 2.3705087 -2.7634232 8.91067 -2.7168212 5.452203 -7.6339793 -3.0698237 1.5210459 -13.427519 -8.520409 2.1646473 7.122206 7.1052985 -9.310526 -11.449861 -6.09091 11.846519 -11.354016 5.142378 3.9922178 -1.9409811 10.567779 -6.906952 -0.41954833 -2.524782 6.2316318 11.677898 3.7517328 5.9879236 -5.709664 -2.9574378 11.475867 -15.670587 13.070173 4.5003033 -3.7075472 9.824239 3.6067357 0.65690947 -12.377756 2.2903912 10.501918 4.849252 6.646809 4.5810304 13.024831 8.59783 -8.727181 -0.2574477 1.9370831 6.885659 0.42930678 -8.241592 -9.776128 6.9671054 -4.4394712 -2.3419435 -7.5748415 -2.5970464 -9.560443 3.9154415 7.618014 -2.981172 5.3170586 5.3065658 9.831078 -5.259327 -5.4291797 4.1953273 -8.294996 -5.652493 -15.652133 -0.15178773 11.495815 2.4110396 -6.708256 -4.8861947 0.37407637 8.25928 -0.36072588 0.69284123 -5.456607 -5.0424104 -2.0506055 9.434479 -4.2233753 0.9731157 -5.2651176 6.4435177 -9.775918 0.050963983 7.940193 -0.017302647 -5.582461 2.857887 3.401305 2.9610739 10.285431 8.021938 6.2612906 -9.515477 6.0509486 1.9403237 10.330587 -1.455677 2.5845993 4.5979967 4.232324 3.6820197 6.817872 11.302728 6.5624437 6.72043 7.763805 -0.6771564 3.840006 7.289563 0.5683303 -2.3755116 -7.9478426 -10.218896 3.5575645 1.0817904 1.9063634 -4.66117 0.7251634 4.3040757 6.8023176 -7.069885 -6.350553 -0.7148762 0.22259296 -10.988812 -4.241597 1.9931396 -0.022453457 9.502307 -2.123416 -0.43710044 5.1613865 -3.9119418 3.1815677 3.6951814 4.759726 -0.5158144 -3.479618 -12.81861 -7.986134 -0.38704187 -6.683667 2.913827 -7.9637423 -2.3254535 -2.6921139 9.56285 -4.692978 -5.6917295 2.8673751 1.5705043 -2.9606345 2.229784 -0.15836215 9.7084465 6.714553 -4.398197 3.3980746 1.3437777 -9.678679 2.6058733 -7.487552 0.3109285 -6.1787524 -6.4379425 2.970045 -1.9221689 6.8207445 -3.503277 0.24381876 -3.4795933 -6.3300943 11.97578 9.309219 -0.44752792 -2.0643167 2.2877197 -4.1725254 -9.643649 -15.318774 -4.8090158 -1.7331096 1.909302 0.27780044 -7.558323 -16.114944 0.71595067 13.459183 6.607657 5.178781 -2.6882794 17.297413 3.4218388 -6.646102 -15.203157 0.5637842 -3.8828301 2.4805725 7.970765	(20R)-28-hydroxylupen-30-al-3-one is a pentacyclic triterpenoid that is lupan-30-al with a hydroxy substituent at position 28 and an oxo group at position 3 (the 20R stereoisomer). Isolated from Acacia mellifera, it exhibits cytotoxicity activity against the NSCLC-N6 cell line, derived from a human non-small-cell bronchopulmonary carcinoma. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a primary alcohol and an aldehyde. It derives from a hydride of a lupane.
24892719	0.086592644 2.0105717 -1.4622587 -10.328863 -4.2891917 -2.7806957 -3.3086824 4.4376154 -4.57718 8.0260725 5.680361 -7.409607 5.2865567 3.5369062 3.0526748 -7.226098 3.0058157 -0.17634203 -11.577467 -5.4200945 -0.88533807 -5.3341417 -4.702553 -10.665976 -4.2964716 -0.5227155 3.3038104 16.791359 -5.335362 -7.1175156 -1.0307288 -1.1858704 0.98640156 3.083825 10.612962 5.519186 -1.6679187 5.4437203 -0.68486196 0.9312173 5.640521 -4.760872 -0.19915378 -6.950633 -9.031717 3.4561307 -0.34045506 3.0466616 -0.17480227 7.111105 6.2597833 -3.2667372 7.7274365 8.158586 4.874563 -3.7151306 -1.7666297 -2.4959548 -0.5032722 -7.1555157 3.4492643 -7.532017 2.5201943 11.987656 -3.7808735 4.110754 3.34922 -3.6631505 6.6394906 -0.6190653 4.5051517 3.8350182 -11.136274 2.5790458 -3.8832161 0.6426319 -5.8191047 4.7802377 4.202722 -3.9491665 -7.096841 1.0846819 -2.7494025 5.163002 2.729502 -0.74622005 2.388006 -2.2021666 8.979621 -2.4618518 -1.4685423 3.2041833 9.052926 0.38968098 0.23575605 0.27654934 3.928284 1.1214556 3.096897 -0.35705805 3.1490395 0.43837547 -7.276499 -4.0389647 -5.246429 5.2109904 -1.5627216 0.089597195 5.033912 5.2233315 -4.5892076 1.8142474 -11.839551 -2.5033858 -2.8387368 -4.781354 -4.0546904 4.964532 5.633311 13.233793 9.401072 3.0254915 7.540426 4.527834 0.804502 -15.119479 9.382419 10.4264965 -3.1144712 7.4965296 7.9517894 -2.9438548 -9.881792 5.950641 8.478533 -2.368087 -1.8216529 4.088224 19.813114 7.5493646 -8.789054 0.46983516 -1.1547863 7.3411283 6.296485 -23.209831 -3.5630264 3.7251227 -13.773859 2.4663522 -5.5275483 -1.4701676 -15.197059 7.9793262 4.2674584 -2.3021321 6.0409646 11.947344 16.367586 -5.3862224 -14.498939 3.7207396 -2.5790863 -10.574297 2.6763885 -0.43950486 2.4922733 10.448673 -7.2725677 3.3774414 4.2528915 11.500599 -1.8705747 4.276647 -6.4294486 -4.214212 12.486756 10.395763 -8.407088 -9.28955 0.6720036 0.3255003 -7.7510815 0.118932046 8.774208 3.857212 -4.615759 1.5036836 1.3220533 3.8587615 1.2222166 14.159048 2.6080725 -3.6868856 1.7836448 1.8781571 6.5590734 1.7849483 3.300547 5.135797 -1.0110152 1.1171807 5.1493416 6.3704104 -1.13049 -3.6485975 2.7222285 -4.210515 3.1730735 0.6837353 -6.048215 3.113908 -0.24289003 -10.07522 3.1518695 -2.1528332 2.1114573 -0.8495932 8.267241 -2.7666059 -0.9072937 9.166016 -7.3027163 5.1523576 -14.250181 5.912086 -4.806081 3.6132207 -1.2419435 4.0073514 1.6726015 1.9748563 -4.7781057 -6.463483 4.630763 0.9281478 4.7990704 -5.0030346 -4.9641647 -7.609333 -2.4375286 4.107973 1.1680555 -3.8167372 -0.9762189 4.5777984 -0.5556904 -0.8068238 -4.9711185 8.243644 4.1461806 -0.7240146 1.1272557 2.4862335 2.0414765 -4.3347893 5.972584 -5.9126835 -3.6637597 -2.1349087 -1.7861193 -10.215089 -5.028268 0.46922845 1.8347573 7.942438 5.183784 3.509262 5.7124248 -2.6349862 -4.8351307 -4.2091575 3.155588 3.989177 2.1778488 7.328882 -0.13385202 1.9708595 4.9744215 -1.0970641 -12.060066 9.836759 -5.6336074 -1.7954521 7.954199 -1.3787504 -2.3710272 -1.7157828 11.085577 8.580772 8.816243 4.5650883 6.3808274 0.9280097 -1.3040969 -8.719089 2.6627116 4.230303 2.7894619 2.8887875	Dolichol is any one of a group of prenol derivatives made up of varying numbers of cis-linked isoprene units, terminating in an alpha-saturated isoprenoid group containing an alcohol functional group, with the three isoprene units at the distal end trans-linked. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an isoprenoid and a polyprenol.
53262341	-7.9013186 20.169147 11.351303 -1.7023236 1.8666496 -56.02239 6.627988 -1.7126827 34.20811 12.223468 -1.6751084 -13.978047 -28.1155 19.929525 15.280772 -8.152115 15.56982 -24.75911 -67.85823 32.1681 -16.540138 -41.955784 -31.416842 -13.556714 -25.649246 6.47514 6.6245203 17.425766 4.724301 -16.370718 7.0544834 -5.152399 8.19243 24.683823 48.63274 -0.8327257 -14.887696 28.963074 6.195717 -0.106982075 -31.417694 11.089127 -6.129089 2.8614259 -8.084595 -0.1358777 -3.1928954 20.295126 -2.5615082 59.686672 19.977108 -9.16452 28.741444 3.6648257 43.44198 0.80521286 -11.664227 27.765491 -11.229054 -5.991773 11.984893 -20.668682 2.2977293 15.751175 -17.195465 -0.7196709 12.283686 12.013962 -2.2632163 -21.886276 1.5405738 12.938077 -28.789135 12.851122 0.3087415 -19.269335 -48.406834 32.095497 -2.4132235 7.0587687 -26.518835 -19.809679 -15.115412 8.255084 15.822292 -6.2113466 25.613049 7.242756 22.201347 -9.896887 -3.5488966 -0.7742872 -1.6733427 9.091173 -5.230878 -14.678166 23.605282 8.862989 1.0566365 -10.67071 27.590233 -2.8373685 -38.637836 -1.1790441 26.379444 12.48601 -3.263693 3.8538227 4.5673547 13.715606 -20.87421 18.414837 11.864031 -5.918138 41.381863 -27.258099 -12.2695055 14.673946 29.207056 22.747866 26.723843 10.1732 -32.4329 -10.233738 18.635818 -55.82459 45.9456 22.10061 -35.546833 22.397358 -0.43270177 11.266103 -34.89625 47.179916 59.96551 13.3344145 14.721368 -10.16347 42.95441 38.96162 -24.326431 -0.54243875 10.750927 12.056988 61.93596 -20.606277 -22.07013 45.7368 -36.24409 6.448376 25.077585 12.260289 -26.740898 11.120521 -0.37506709 16.352083 52.122585 28.367456 55.527466 -12.384162 -51.710556 3.1000686 -24.472702 -1.0266784 16.708479 -7.154537 79.267136 21.611893 -31.120438 -0.69011015 22.668114 31.994802 22.831488 -6.657161 -9.469815 1.6457019 35.646824 35.280117 -8.622955 -5.672059 -31.042225 6.8434353 -27.604734 0.4399845 2.6651073 -11.169042 8.665017 -23.023462 10.202007 -2.823107 18.087053 15.126733 6.8716855 19.6898 2.6471488 20.537306 4.8151064 2.401892 6.069685 6.976182 3.4128072 -4.072964 15.729777 38.61288 15.432029 -2.671305 -7.405586 2.2401805 -1.4918087 23.115604 5.631652 -7.83161 -22.075352 -11.824249 -15.188008 23.583513 -5.589527 0.9129101 13.212306 -17.497128 -6.913171 -3.2864857 -1.0567788 26.930588 -11.580709 -27.656446 -27.510477 8.884607 13.543268 13.888183 0.26777732 7.422423 8.306852 4.47279 -7.063266 3.886606 30.919535 -2.662309 -39.68318 -17.602243 -9.450367 -3.791838 -1.4506555 -6.9103446 23.890152 7.5064945 4.815141 -20.25122 -7.3450747 -6.5147533 9.752886 9.229123 -18.790392 16.372797 18.914007 23.829403 0.022184327 -41.689396 -18.30725 11.427239 -20.987715 -18.1017 7.3559833 -3.7351546 5.8780527 -11.833568 19.86358 15.866901 28.64063 -5.8530207 3.3285213 1.06413 3.2401385 2.4932225 43.473473 39.431023 -4.606747 -19.304985 20.630896 18.511545 1.3661213 -8.716834 6.334439 1.3508599 27.942907 -25.412565 -17.116426 -11.809463 34.824005 9.764481 13.306463 -16.639894 48.841293 -4.5472565 12.570277 -41.85793 -7.172851 -11.1407175 23.370733 10.477772	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a seven-membered glucosamine oligosaccharide made up from one glucose, one fucose, two glucosamine and three galactose units in a linear sequence, linked as shown.
6992643	-1.5626359 4.7202754 -0.9883378 -5.4462013 0.08964497 -8.188568 -2.2463074 3.3731015 -4.6435237 1.206449 3.3444347 -5.912601 0.3724171 0.10052639 -0.050029606 -3.1332526 -0.008600626 -0.23865397 -7.7386484 4.649765 -5.874399 -3.854074 -1.3880711 -5.929978 -1.0439811 0.47456726 1.5396496 3.2097113 -2.954148 -5.945137 -1.2806894 -2.7363298 1.8120412 3.5654557 0.51239026 4.597408 0.72932684 3.5877254 0.90995675 6.204989 -3.8237343 1.8794202 0.44774455 -1.39985 -7.3347535 -0.9921874 2.2920544 0.5448373 -2.865715 4.2909017 5.46066 2.6263459 0.36476278 3.518556 1.4622928 -0.6339444 1.0346073 -1.0330489 -1.909007 -1.399809 -0.4535351 -2.667745 4.2606535 3.8684056 -4.549134 4.4940395 2.0147202 1.3464801 -0.3090627 2.0885015 0.8255875 4.985102 -4.7570615 0.7546369 -2.8369834 -0.8006315 -2.9588413 1.40161 1.0443691 6.0016127 -3.800648 -4.129002 -0.43329155 3.189896 1.9948782 -3.4187179 0.54389966 1.871564 4.3868685 0.27554983 -0.7195982 -2.3295162 -1.0954468 3.5855129 -0.30391568 1.1865971 -0.117607564 -1.1671953 -6.1120806 0.09271454 0.83856636 0.44083774 -3.8376803 -4.6058598 0.70216227 -1.7249649 -1.4051054 -1.1417935 -0.1455763 2.3149319 -3.0052955 -4.733952 -5.540774 -0.39003056 1.9006941 -2.6478405 4.1111794 3.9971304 1.4344193 4.482005 0.57053417 -0.58199817 -5.3412185 -1.3003491 4.8814845 -4.958303 5.7728996 7.900906 -0.3261783 -0.38817492 7.627265 1.5523438 -5.6829495 4.0257406 5.530894 0.035483435 -3.227586 -2.958302 7.551115 0.23664042 -1.2804809 -0.70822716 1.0233545 5.0700426 10.198489 -8.420022 -1.6937399 3.067666 -4.9032135 1.6787908 5.923958 -3.7729208 -7.5007253 1.9348116 -1.1407702 1.4545304 5.8624105 2.3952897 4.232164 -4.34947 -5.9995193 -0.02673234 -2.6626523 -4.582544 2.37072 -5.4915285 11.585941 2.9348369 -2.8881493 -1.0141593 -1.5344702 1.9477723 4.7278786 0.5667337 1.046117 -2.9123108 10.171782 4.1763873 -8.3285885 -7.4729605 7.1182494 -2.4273987 -6.239016 1.4578534 5.622016 3.4463084 -5.219493 1.1731529 1.7749283 2.7302685 8.021914 3.0113006 2.0901022 -4.774561 -3.8128014 0.61809385 3.294919 2.3830106 1.0191071 -2.4606562 -4.447894 -5.708749 1.1130307 3.3288221 -0.13458659 -1.0359274 4.024061 0.58246106 5.740731 3.9707358 1.3375492 3.7689488 1.1973263 0.20333658 4.370638 1.3844273 -6.4937425 0.3149304 3.3587756 -1.2178402 0.07514898 -0.3416726 -5.0984874 1.9864551 -8.601926 1.2836955 0.23504391 1.5654362 -4.2665567 1.885479 1.065941 5.723089 -3.265879 -2.4360423 0.17336369 1.3829778 1.365144 -0.20171967 -0.874266 -0.32200927 1.7646608 -1.1723524 -1.6532803 -0.04617873 0.9905391 -4.743241 -0.004798025 -1.2273396 -5.2232227 1.7083992 5.0849614 4.980948 -0.5044459 1.4037874 -3.9322038 0.541576 6.6381445 -4.0386424 1.5720999 -2.4185078 -0.07985219 -5.0937395 -2.497877 0.61554426 -1.6547967 -0.2605003 2.111603 1.7551712 3.5838604 -0.6451126 -1.181043 0.19377814 3.1250362 6.2359924 7.8195844 -2.603578 -0.41596118 1.8980278 -2.7047172 -1.5680237 -6.2016473 -3.0393474 -1.2534256 4.217289 5.261224 -1.6061847 3.5555012 0.663896 3.9705913 -1.8390099 7.594358 -1.4960158 4.932684 -3.5541275 -0.73749906 -5.159099 1.1688823 0.15931796 3.531659 3.7969198	Phe-Asp is a dipeptide formed from L-phenylalanine and L-aspartic acid residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-aspartic acid.
54690914	-1.4873667 3.0968573 -2.0029528 -1.6906087 -2.4443457 -5.1140976 -1.1387478 3.8442466 1.7446146 0.0010654628 1.0202246 -5.2110214 0.6916812 5.1593814 0.90452397 -2.0802753 2.8432822 -0.020869806 -6.9016905 2.910645 -3.5472014 -5.202785 -0.77814525 -6.155642 -1.1404868 -0.10716975 1.060364 3.8700204 -2.988944 -3.7000873 -2.2933648 -1.6062979 3.7096698 4.915648 1.8520371 5.5353494 -0.19488958 3.318252 0.26634553 2.9953313 -0.9341512 0.37408185 -0.4051118 -4.2048993 -2.1618884 1.3959715 2.4234974 0.11127592 -0.70406395 1.888132 3.6677048 -0.50754243 1.2963103 5.425351 0.9599374 -1.0117671 -1.5985867 -3.3330984 -1.4826651 -0.2512835 -0.9892361 -1.8137573 -0.107249245 2.0586634 -2.524568 1.6807016 1.5164888 3.8874767 0.54762346 0.8096645 3.5551329 1.1885237 -3.0745587 -1.9708431 -2.4241958 -3.2565892 -3.8103325 3.4409704 4.781674 4.61825 -0.70127547 -5.8250265 0.5838415 1.726526 0.61634886 -1.1748632 -1.3102686 3.1162977 2.7737164 -2.1695347 -1.7840999 0.7552071 0.94060755 1.0115557 -0.5844753 1.3749334 1.3774432 -1.8501211 -2.9750764 0.3638593 0.090639874 -3.191487 -5.683187 -2.651494 1.1101167 -0.70715326 0.33183312 -0.86778927 -0.07915223 1.224081 -1.044962 -0.875436 -2.9738555 -2.041617 2.6820755 -2.0102403 2.3602443 0.3744988 1.8233672 5.7680326 3.2392993 -0.32900307 -4.960107 -3.356023 3.018021 -2.9774022 5.1189985 2.8725846 -0.69113624 1.7737648 3.9722052 0.5551585 -6.3800387 1.5112256 7.9247313 2.458228 1.0651492 -0.76111686 8.463686 5.5806227 -1.6996517 -1.9133093 -1.7340666 3.9558196 6.1079507 -5.4633946 -2.5844684 3.1325576 -3.2551455 1.1831039 3.0581172 -0.63332796 -10.086073 -0.31623855 -0.6751585 -0.14432222 6.9238544 1.7935575 2.7441847 -3.6501458 -4.802101 1.1764905 -2.6874745 -2.335162 3.959189 -5.2833786 6.6306524 3.1369605 -3.3371606 0.009306512 0.36678836 0.526953 4.148202 -1.6006786 0.3559249 -0.76355433 6.0942388 3.3343806 -0.7559546 0.30120525 3.2684696 -3.0211554 -5.138794 -0.3923195 3.2021706 -1.721621 -3.9559293 2.4120607 1.2174954 0.3916094 5.6839356 3.3445477 0.7997644 -0.3571166 -4.0199304 0.40439683 3.1445308 -0.75860417 -0.66633254 -2.0627193 -3.0967233 -3.3102143 1.4571631 4.2449684 -1.7285689 0.7182468 2.7529619 -1.4604385 3.8295398 2.6537178 0.17357941 4.233959 1.5531964 -0.42261878 5.8941083 -1.3560252 -2.1403074 0.009608431 2.386237 -0.7990684 -0.8762469 -1.7998918 -5.7696066 2.0325062 -6.2352843 -0.97639877 2.2498553 -0.77635455 -0.2636037 -3.6366138 0.4736672 3.7559228 -0.9969595 -1.8759686 -1.0802336 -0.55092937 1.676358 -0.13042676 0.8381104 0.07284952 1.6582081 -3.7776668 -3.870303 0.2222103 1.0652188 -3.7094011 3.5234838 1.3083906 -1.4672698 0.30740014 5.0392256 1.3699577 -0.13423707 1.4108331 -2.5018797 -0.6391551 4.208629 -4.1075363 0.62805164 -3.8763123 0.93417645 -5.211819 -2.753416 2.285517 -4.3553457 1.3853482 1.1831422 -0.6824345 1.2924541 -0.81593925 0.84405607 1.3818128 3.369996 6.2333784 4.047988 0.6491685 0.8096332 0.9259031 -1.0903659 -1.8414345 -4.8640704 -1.6347191 -0.83888376 0.9647386 3.6184528 -3.0318177 0.8800802 -0.17072129 4.0303135 -0.13923518 3.3959858 -0.8438945 4.7143474 -2.4684482 0.62706697 -3.398864 1.070073 -0.8730798 3.7059073 3.5235276	5-(2'-carboxyethyl)-4,6-dihydroxypicolinate is an oxo carboxylic acid anion that is the conjugate base of 5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid. It is a conjugate base of a 5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid.
52921648	-3.6074016 15.016214 7.3571863 -1.594166 -0.1904037 -31.929455 1.0302113 -1.602055 17.345263 3.7865555 -1.5394635 -8.17456 -15.534886 12.09494 5.4975023 -1.4273187 6.9485373 -10.654402 -39.5684 17.97795 -10.002083 -22.843554 -16.251991 -8.927548 -15.213787 5.9092073 3.2048419 9.459172 3.4540946 -9.528284 4.35692 -4.113031 3.8623598 13.522182 27.729832 0.90742946 -6.661008 15.676443 1.6026638 -0.24837536 -18.23876 4.077487 -3.265316 0.8493047 -5.7969723 -0.92614824 -1.3663735 9.747129 -2.7819874 32.273228 11.080046 -3.379907 13.580255 -0.5558107 21.448963 1.5797888 -3.4765875 14.930646 -4.8146653 -2.8025002 5.0245667 -13.030146 2.668789 11.247918 -8.178644 -1.398692 8.030629 6.605698 -1.6416987 -12.342975 0.99363995 8.813617 -11.758902 7.0150642 0.87482864 -7.3419 -22.699472 19.04935 -2.9453788 4.5573206 -14.549013 -11.243977 -5.682947 4.0082736 8.106207 -3.5714831 15.335697 5.3432064 13.904505 -6.10534 -1.5013487 -4.5682783 -0.76013076 3.053139 -1.1197094 -4.789309 11.754043 4.9538813 -0.011401467 -4.55593 14.317082 -0.7917785 -19.803469 -2.5461469 14.945112 6.008671 -0.85748565 6.709896 2.6493585 5.07261 -9.826868 6.3967505 5.7961884 -4.162995 22.851286 -13.765034 -9.463927 7.4520774 16.840582 10.062476 13.802561 5.207914 -20.1456 -6.0334477 6.743172 -29.725351 22.344576 14.5610485 -20.153475 11.3211355 -0.45134187 6.002102 -16.7774 21.467548 34.579987 5.7393723 8.051252 -3.6624086 23.213482 18.91885 -12.000922 0.27348882 6.9443192 6.7425413 33.94157 -11.946909 -11.629781 23.582031 -18.09787 2.749574 14.753567 6.1886883 -15.037947 5.9377117 -0.67143613 11.145945 27.55053 15.402054 27.726143 -8.143998 -25.646685 1.8352304 -11.599128 -2.3967164 8.858854 -3.3969655 43.01708 9.345382 -12.020736 1.6238294 11.592951 15.87553 11.700414 -5.3895426 -4.7438483 3.6462295 21.221893 18.721434 -6.15343 -1.7000015 -16.351288 1.0246853 -16.749336 1.1046989 4.020081 -4.8020577 7.224494 -11.661379 5.481185 -1.0143981 11.076794 9.367338 3.1402323 9.225762 2.2896206 11.963466 4.195789 3.5685525 3.688539 1.7695485 1.5908706 -0.2909205 9.333561 19.251183 10.003456 -2.4585366 -4.810616 -1.5601724 -1.2321995 10.9346075 6.1873918 -3.5472152 -13.013031 -5.0467744 -8.591133 12.7539 -3.7856767 1.8043642 9.459223 -10.587848 -2.8169432 -3.4527056 0.10898821 15.983565 -8.408813 -15.120437 -15.01265 4.361783 6.058257 6.0796833 2.1720448 3.8916943 4.782939 3.2277062 -2.119825 -0.609085 18.619947 1.7279626 -21.048147 -10.441031 -6.5152783 -5.7086196 -3.3865395 -2.5094128 17.235157 3.7962663 0.22117294 -11.6514635 -4.119133 -3.0430796 6.4510474 6.139823 -8.774953 9.748203 11.906064 12.817017 0.6469585 -22.990156 -10.88468 7.374529 -11.497499 -7.8386054 5.9931016 0.29176688 4.39265 -6.363512 12.141591 4.720299 12.621367 -2.9646518 0.6137953 2.0394442 -1.8192697 -1.2419183 24.285734 26.190031 -1.2689109 -11.378612 9.9979105 9.15781 2.5981028 -4.855568 2.6636996 0.17917645 16.253065 -11.802445 -11.453459 -6.690027 18.270071 5.789751 4.957371 -9.67974 28.60621 -4.907402 5.79889 -22.569838 -4.575017 -7.325377 12.041718 6.943658	Beta-D-Galf-(1->5)-beta-D-Galf-(1->6)-alpha-D-Manp-(1->6)-D-Manp is a tetrasaccharide consisting of two (1->5)-linked beta-D-galactofuranose units, which are in turn linked (1->6) to alpha-D-mannopyranosyl-(1->6)-D-mannopyranose. It has a role as a carbohydrate allergen.
76969815	-1.5680194 3.5328686 -1.417425 -4.424954 1.6414411 -4.248234 -8.6380825 5.0113435 -1.8740113 2.6622577 8.046419 -7.823508 0.08854434 6.5546265 1.4614749 -2.879042 4.48071 2.627632 -10.570996 2.8420045 -5.105365 -4.7695646 -4.4573426 -4.551383 -1.8705376 1.3999308 -2.7308006 9.310082 -2.855923 -7.810605 0.7246171 -2.1064303 2.614811 3.6866927 2.066004 3.187396 3.720023 3.7981906 -0.31247386 -1.0746748 -4.017829 0.96668416 6.9871416 -4.690795 -5.915683 -2.150677 4.9003115 -3.9446545 -1.4609344 1.5381528 5.876861 -1.0599272 5.9410486 3.0127537 -0.8558564 3.825294 -3.1242707 -2.150822 -4.478025 -0.12612624 2.0439284 -4.010096 0.636755 7.9680037 -2.545429 -0.121402994 0.94327027 1.4243279 0.4851045 1.281804 -3.1559517 0.65958583 -3.876257 0.8019262 -0.9982015 0.6737333 -0.93724906 5.806401 5.6947722 7.145125 0.45821968 -1.7829468 2.6351576 3.1109142 -1.3980664 -2.3743677 3.4732683 -0.3656119 8.991744 -3.8673 -0.7067939 -3.9067786 0.52310884 0.09235379 -0.9907001 3.1002624 -1.7762798 2.5571253 -6.3376336 -0.56354886 -0.9126576 -3.9227035 -4.8946705 -2.2719297 2.6140156 3.234425 1.1096715 -6.0117874 -0.82567656 8.071807 -3.3909776 -2.9038029 -4.5930004 -4.670778 6.8647747 -3.6853352 4.0337086 1.1318799 3.134921 7.6786933 2.7012959 -1.6773813 -5.4932094 -0.07137242 6.976256 -8.30478 8.103316 5.3808074 2.8138328 4.852803 3.3343377 -0.09712082 -8.078057 4.186 9.220504 4.3124504 0.26063022 -0.6264001 7.95958 5.6926265 0.029090617 1.4174354 2.3894117 1.6823943 6.914322 -10.805282 -5.2345276 6.2188435 -7.793141 0.13944717 5.485039 -3.877638 -8.523539 0.23284523 0.18239063 0.020340601 4.5418396 2.6336641 5.26838 -6.3057046 -1.950856 -0.5553293 -6.705305 -4.941132 -0.22197205 -3.4919963 15.009601 5.2101717 -5.417702 -1.6547036 1.2795799 0.2727155 5.309665 -1.3750732 1.8241847 -6.168585 2.7849848 -1.3611772 -5.9425564 -1.223292 4.2601733 0.27799058 -6.271958 -1.933271 7.8195925 1.8704937 -8.970051 4.1846833 -1.865375 -0.40933663 12.819965 -0.14082587 -1.5710285 -4.1607995 0.24261624 -2.5694647 2.266151 -1.6987867 1.1205919 -1.2658311 1.2138729 -5.5332155 1.8837087 4.302231 -0.35807925 2.482246 4.0521984 -1.4501811 6.838992 3.2553544 -0.7408175 4.8352003 3.0823307 -0.8546228 4.2905064 1.081456 -2.6277065 1.1487932 -1.0489517 0.12924558 5.2430882 -10.992647 -8.816043 -2.799367 -6.1852207 0.5978656 2.794318 -3.6274903 1.8060036 -0.961135 0.20294774 6.9255023 1.0281875 -2.827989 -1.0192726 1.6169094 2.018393 1.5480777 -1.9494932 -1.9105461 0.8364403 -3.4915164 -6.169737 1.7291864 -2.3308103 -3.5891004 4.4140058 2.0194 -8.032009 -1.5224693 4.565065 4.900812 3.9924116 -1.6072135 -4.507125 1.9741538 4.195102 -3.923265 -1.3586205 -6.1870394 -2.672369 -0.54265356 -4.754359 3.833198 -4.156966 -3.351001 -1.6300225 0.005770106 2.6423483 1.6184659 1.397135 -2.4051821 1.6960332 7.9972386 11.776417 -4.23032 1.2210066 5.6333604 -4.43857 0.0719623 -7.5159936 -7.0662518 -3.432242 5.690619 2.404914 -0.9638836 -0.48559576 -2.3358183 4.9015765 0.7989603 6.406478 2.1058369 8.246548 -2.7105615 0.8795432 -5.793232 1.8866351 0.77632433 2.0627084 3.88537	(S)-oxpoconazole is a {2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(imidazol-1-yl)methanone that is the (S)-enantiomer of oxpoconazole. It is a conjugate base of a (S)-oxpoconazole(1+). It is an enantiomer of a (R)-oxpoconazole.
657361	-0.7347903 6.5130053 -3.9522495 -1.3527672 3.6530735 -4.767356 -9.832314 1.7412069 -7.2961783 3.5393791 6.6153398 -6.78392 0.16358018 8.0668125 4.8449764 -0.7389937 2.4530776 2.1075451 -9.382934 4.325674 -3.9613612 -0.74321383 0.14090341 -6.919109 1.0654173 2.479352 -2.5253243 6.5790234 -0.98131394 -8.721021 -1.0204554 -1.4650058 1.091634 5.228983 1.0809569 2.8339272 0.46875647 6.0948925 -2.1924143 -0.9810213 -3.8000169 -1.5805839 5.057305 -3.8212929 -2.1448183 -0.15115729 7.1392865 -6.5847445 0.90519357 -0.90880394 4.54646 -1.6575273 6.2652464 0.31723064 -2.7094343 -0.128112 -2.8906488 -4.5801964 -5.4416914 -2.0486178 -2.4432697 1.3697165 -0.23199952 5.4678884 -1.2631954 1.1637129 -1.954937 -1.2318197 -3.536576 1.0146949 1.0757487 2.120038 -0.87932557 0.5235175 -2.4256334 -2.4212217 -0.9800068 5.5752597 9.355375 6.7040315 3.9210908 -2.270251 0.027798086 1.9405944 -1.180735 0.10109264 2.8695436 0.84660304 8.568108 -1.544233 -1.1932747 -4.450141 -0.56840956 0.6082941 -0.45542932 3.6741455 -3.5675635 0.65784574 -3.4080458 2.447205 -1.5029699 -5.142735 -3.7210166 0.503922 -0.21185699 3.557736 1.1004177 -3.4909012 0.44069225 4.3436875 -4.156422 -3.420357 -7.2299757 -6.369144 5.601521 -2.4084165 1.9008235 4.203223 -3.2328217 6.8913445 3.9730992 -3.0772347 -4.216492 1.2629428 7.08592 -9.620882 6.8667207 5.9856 2.514577 3.9025674 6.5617065 -4.3156285 -9.490596 3.9470036 5.996611 3.2815428 -0.23963979 -3.9376812 0.99084276 1.637811 -5.0675697 2.5428748 2.891341 0.35711876 9.36237 -5.3925266 -1.8718626 4.153419 -6.0912924 2.0357683 8.546482 -7.075027 -8.36329 1.5497141 -2.6198995 -2.6976702 2.2097354 -0.3931185 2.196089 -5.6350007 0.63759476 -0.62671494 -9.856131 -2.3289094 3.3775868 -2.6467855 11.073937 7.271848 -1.1339436 0.46863228 0.33153424 -0.1659385 6.507114 1.279171 5.333711 -5.3642416 5.2715626 0.55273575 -10.165772 -0.1719091 7.391707 1.0726671 -5.317683 -4.1707253 4.426446 -0.51239634 -8.055882 6.4108253 -3.8210082 -0.058020987 11.077586 -0.099220574 -0.8442055 -0.4023937 -3.3621423 -2.6035283 1.4999748 -1.2121178 -0.9976641 1.3887892 5.773912 -9.743602 1.5578468 -1.6543928 3.0757058 -0.26897103 -0.18322253 -2.9955556 3.0927708 0.983428 -2.2151365 7.8691764 5.5456505 2.0732973 6.2364583 1.8241076 -2.730135 3.0806532 -3.209674 -2.5636363 4.2777085 -10.017646 -5.6834226 -5.230744 -7.57077 -1.1806905 4.5438395 -6.0024137 2.658681 -2.4112623 5.6905813 8.821892 2.5417218 -0.8143969 -1.9002355 1.5392116 -3.0898414 1.1460392 -1.019818 0.6732756 1.2570345 -7.5666094 -3.5441754 1.7374973 -3.7697818 -0.24077882 6.068393 1.6076928 -5.9472346 3.6644578 4.058537 7.460923 5.6156855 -0.035832494 -4.3581176 -2.125913 4.1800222 -2.6160576 -1.1751074 -8.531711 2.8560643 -0.9347981 -5.0948677 2.3342917 -4.814365 -0.34785593 -1.3339576 -0.26997805 2.873127 5.992034 0.38392305 -4.383493 1.2887886 9.737399 11.178745 -4.730136 0.4982155 5.5369205 -1.8340672 -4.083747 -9.335921 -6.8786864 -5.2961116 5.167897 2.5827036 0.055275373 6.536345 -1.9023314 3.268965 1.1486264 1.8661213 2.9259021 6.4641523 -4.5155115 4.602901 -4.514448 2.0145628 5.3313694 4.0905704 0.821782	Chlorpromazine hydrochloride is the hydrochloride salt of chlorpromazine. It has a role as a phenothiazine antipsychotic drug and an anticoronaviral agent. It is a member of phenothiazines and a hydrochloride. It contains a chlorpromazine.
131708294	4.500524 2.4800136 -2.981954 -3.7620664 -4.584224 -1.0725555 -5.757825 -0.15461075 -1.2806044 6.9492517 6.3061733 -3.9603996 2.4933124 9.612666 3.446005 -1.3819909 7.504866 -2.1483383 -6.842304 1.6822587 -1.9193864 -5.640962 -6.210873 -2.9128122 -5.5011673 -0.43096524 1.3726192 13.603992 -1.0192378 -4.697114 0.9945784 1.2931656 -0.79555523 2.9112768 8.819591 1.2701006 1.0044541 3.428974 -1.6905653 -1.07718 -0.36865842 1.6805134 7.830966 -2.8340712 -1.1297612 -1.4301124 2.475194 -2.4521587 -0.5144792 4.109561 6.2893076 -4.5378895 4.182549 2.0578454 2.5514815 3.623751 -0.90066075 1.861887 -1.4280334 -1.7747699 5.2265716 -5.1857347 -1.5378191 8.889427 -3.9745047 0.5179801 1.1322867 0.50718784 2.7474048 -1.7009428 0.4604037 2.3385236 -5.9805756 -1.7339416 1.6614978 -1.8941334 -2.6685011 5.788466 4.4200025 0.53194773 -3.9841115 -0.67258966 0.013105394 6.454729 3.0473492 -4.5014257 2.2797904 -5.6327257 8.608176 -3.410633 1.0768963 -0.5722443 1.3798032 2.0124624 -1.2811769 2.8188193 0.48693988 0.38890907 -2.3196828 -2.1156735 2.1410558 -7.590157 -5.9853806 -0.71010613 1.4802943 3.5607765 -4.104629 -4.7104797 -1.0468917 4.596869 -4.0514617 2.2378626 -1.5654242 -1.3807822 2.6820302 -5.031003 -0.71292615 2.0417886 5.079582 7.4717307 3.0423462 2.243262 3.9765942 0.0781276 5.256995 -10.523343 7.644852 3.8525443 -2.4293816 7.677759 3.6826165 1.6706588 -10.459101 3.3816764 7.3210444 1.7576636 1.5113819 3.811102 9.928646 7.881018 -5.057132 -0.57634294 -1.4730501 4.6373653 0.9872787 -10.844294 -3.1910956 2.6210191 -6.298623 0.8421705 -5.91958 -1.9954361 -7.737693 4.0330305 4.956247 -2.8518448 2.9596052 5.9114003 6.7738523 -4.3668785 -7.1658783 1.7287014 -3.8704724 -5.239605 -5.2715926 -0.621053 2.5185351 4.6112404 -4.1226845 -1.1393813 0.2419742 5.460353 0.37972075 2.9883008 -3.390116 -2.2439966 1.8814523 7.7966504 -1.7486119 0.31977582 -0.16885282 3.79321 -5.510401 -0.63751614 4.81651 -0.32663995 -5.015995 0.8598071 0.42491513 1.8061937 4.0911455 5.8217974 4.2328587 -4.4820547 2.2038763 0.7619106 5.0989385 -1.2230375 2.7144833 4.275951 3.376427 0.52603346 3.4222565 4.83586 1.2337394 2.31293 3.528775 -3.2505522 1.7911172 3.431907 -1.531646 0.6519211 -1.9489176 -4.8346143 2.9265876 1.638435 2.5310528 -2.62661 0.41710415 -0.24033189 3.0441866 0.6262569 -4.8035736 0.22185132 -2.3964226 -0.910178 -1.819808 0.64241636 -0.19405389 3.46861 0.28348553 0.68377477 2.680769 -4.9139404 3.4802446 2.7467592 0.8040002 -1.0948011 -2.0462754 -7.5617065 -2.8571854 0.75206137 -1.9359043 -0.14370339 -5.3259983 0.37916476 0.113521725 3.5810952 -3.2891579 -1.0277705 0.450256 2.2447016 1.1701396 1.5568244 0.55352545 2.2971168 4.4830155 -2.8880274 0.38640705 -1.2907562 -5.4397826 -1.3876125 -5.7989864 -1.1014931 -5.730206 0.045440897 1.7085199 0.6745573 3.2368352 0.27128637 -2.7680922 -1.7566346 -1.7978777 6.256061 1.8740363 -3.5766993 -0.95680916 1.9280238 0.3974371 -3.596445 -10.666201 2.705042 -2.8624706 1.1275265 1.1229985 -4.8571863 -5.66019 -0.4631416 6.4773397 4.5872097 3.2098017 0.7917791 7.5750823 1.5382996 -3.2428963 -8.626081 1.3035297 -0.47408602 -0.25589746 3.707307	Pseudolaratriene is a bicyclic diterpene that is 1,2,3,3a,4,5,8,8a-octahydroazulene carrying two methyl substituents at positions 6 and 8a as well as a 6-methylhepta-2,5-dien-2-yl at position 3. The relative stereochemistry has been assigned tentatively. It has a role as a plant metabolite. It is a diterpene, a carbobicyclic compound and a polycyclic olefin.
46891774	3.1738448 7.762111 1.035745 -6.1183705 2.714767 -7.8549714 -2.367467 7.2231293 -4.7908015 4.106735 6.9619136 -10.918027 0.19422655 -0.91279006 -2.1914887 -3.860241 -2.3843641 4.308131 -12.716244 2.0938687 -7.959732 -6.056096 -2.8881223 -12.314439 -4.6689205 8.363195 -0.19680995 7.9458275 -6.027498 -6.2101927 1.0917984 -3.5687683 -0.49458778 6.4808965 8.652448 5.9669223 -5.218097 13.988049 -3.6086915 5.576832 -4.152699 -7.7847066 -2.1891868 -3.4941394 -11.721065 0.6407681 -1.6869023 3.054586 -1.1331398 6.2671294 8.483619 3.2465942 5.399937 5.834127 6.3830166 -7.1675897 2.2704155 -1.2591994 -1.4809811 -5.452274 -1.9627708 -12.3192005 4.9373198 15.260788 4.9092073 1.302663 -0.036721557 -1.090141 2.6541407 -0.7191344 -0.29605895 0.08508527 -6.936977 6.5183 -1.9084852 1.6410601 -2.1565595 6.8775573 0.90175235 2.5430434 -7.0154033 -2.615273 0.59029216 6.504923 1.4029918 -1.7355194 7.079998 3.7235596 13.480972 -5.608509 1.2778646 4.339282 5.4551983 -2.15236 0.32332283 1.0726489 3.3970222 -0.82033986 5.651722 7.65258 7.9117885 6.754781 -6.287928 -1.9822141 -7.7835426 2.5483055 1.9650731 3.374005 3.8066683 9.342379 -5.7374415 3.1301918 -8.323472 -1.2108699 3.9599857 -1.7919297 -1.9583193 2.8465247 7.192974 9.656971 11.64593 4.742501 -12.569433 0.64989084 3.2457438 -13.142623 8.672788 12.43387 0.27512297 6.0921364 12.156061 -4.742662 -5.1115546 5.61181 9.795529 -3.5797331 5.8110514 2.9188876 15.253402 -0.9211887 -5.9269667 0.8465059 0.5478302 5.827842 13.51623 -15.678008 -5.0266547 13.1421175 -9.331528 2.6874056 5.6842027 0.21679637 -9.599717 3.14306 -5.4466434 5.485385 8.338377 12.57941 14.974232 -1.5086632 -9.021105 2.0289962 -8.350231 -7.447882 7.6126976 -0.05975779 9.634339 7.7295146 -4.563894 6.2559385 4.298133 10.799749 0.40550712 -1.0308449 -3.544317 -1.4161224 16.525337 5.926011 -10.687832 -13.567793 0.05871378 0.61724275 -5.8373275 0.8122589 9.3478365 4.933832 0.59251976 -0.8866155 6.70433 8.108432 3.221202 13.522716 -2.1365156 -2.4223857 -0.80761254 3.525485 1.3148985 6.072533 2.4941552 0.10362312 -8.00822 -1.543842 5.9474955 3.7700324 4.306638 -6.2293983 -0.019200228 0.4015507 1.588056 2.303143 -1.7996533 -1.2220778 3.7777152 -7.297226 -0.9632438 0.69963133 -7.02851 1.2999578 11.12211 -4.032302 -5.328764 3.269208 -4.123682 5.5668383 -18.215755 0.05076824 -6.8520904 0.17391038 -7.3380146 7.603384 -0.30919027 3.7065344 -6.4220886 -3.1553464 0.6633004 -1.1204675 11.90194 -0.28704527 -4.554315 -0.057912663 -0.8335602 -3.0733788 3.6572406 -3.1995764 6.4600277 3.2318857 -0.06576082 -4.0983844 -2.6134503 6.487019 6.1066427 -0.4577108 -0.74195844 3.5583417 1.201179 -1.7357705 4.599314 -9.969974 -6.800472 -2.0606017 1.133348 -5.6062036 -0.2886719 -3.9952688 7.557065 -0.7746452 2.8162937 -6.717865 7.606475 -4.457131 -4.5789776 -2.6027195 0.9825748 -1.8185954 4.241334 12.426103 -4.308125 -7.5435977 7.014187 -3.3967173 -2.7443755 -3.5177968 -4.3452415 -2.0481973 9.980732 0.8798084 1.7150905 -0.22632985 6.722605 4.1896925 8.377097 0.051431015 6.8632846 -2.595291 2.7841635 -8.575499 2.8460326 1.3291574 5.0476885 6.511797	C20 sphinganine 1-phosphate is the phosphosphingolipid that is the phosphate ester of C20 sphinganine. It derives from a C20 sphinganine. It is a conjugate acid of a C20 sphinganine 1-phosphate(1-).
56927943	6.351464 4.474939 -0.18472995 -2.5775476 -4.216917 0.38712028 -6.4165072 -0.4318835 0.03497249 7.8785357 7.403575 -5.0853434 -0.6504622 11.436798 2.45804 0.3624466 12.451966 -1.5436642 -5.4065037 3.891588 -3.2273273 -7.445602 -8.874167 0.6789957 -8.043315 1.6613872 -0.58157176 12.089334 -1.3092468 -4.6667123 1.877667 1.0537733 -2.3220105 4.6734138 9.978738 -1.0671917 -0.53472555 4.731174 -4.8397174 -0.2963295 -5.1943674 0.96964544 13.851525 -1.3718312 -1.5851601 -1.6712462 1.166923 -1.7382729 -3.31671 2.3119078 5.6416163 -5.8236027 3.6625562 0.50377953 0.20949835 8.453198 -0.71606976 7.825982 -1.1454101 -0.6342246 6.9376054 -6.138516 -4.026118 12.2302885 -1.5445843 -3.2023687 0.8124623 1.9881986 2.520162 -3.2987587 -3.7876923 1.0638359 -4.630154 -1.82752 4.478838 -2.8220303 1.1362807 10.748085 3.9462597 4.2865815 -2.863244 -1.3124667 0.033009797 7.491077 2.4475102 -4.2582207 2.1673782 -5.0551376 11.278814 -3.4161181 2.9298375 -0.023136854 -3.4260023 2.0650477 -1.5044825 4.358265 -1.4516139 2.1959362 -5.415502 -0.8815243 1.9138758 -8.604753 -5.6589236 1.2563518 3.070032 5.6092587 -4.7637634 -7.5841856 -2.0033762 6.9778733 -6.197957 4.4883285 2.2667053 -0.69295824 4.9252095 -4.3168197 -1.8117788 -4.081944 4.6232357 7.578891 2.3833163 3.5575979 -2.963081 -1.3337623 7.508461 -9.257444 5.967258 0.68166107 -1.5071603 6.0888586 0.2723326 -0.671431 -8.417328 0.8322072 7.4755287 3.7388048 3.485408 2.2529473 8.40115 5.807845 -4.939241 0.6304304 2.6243057 4.4013963 0.14661612 -5.9006133 -6.5297685 5.0432916 -4.1130323 0.3893373 -5.542732 -1.3856798 -5.7561574 3.26583 5.1194687 -1.7921635 2.128798 5.660489 6.625785 -3.0025072 -2.9640746 2.453278 -4.971706 -3.065224 -9.457956 1.5734804 5.8609357 1.5207392 -3.1539595 -2.8411088 0.47687918 4.241398 -0.82201135 -1.0843705 -2.1964302 -2.1355963 -2.0293255 4.0402 -1.1720178 2.9812846 -3.6154933 3.8584437 -5.524677 -0.43162024 6.178317 -0.69021726 -5.64212 1.0884007 0.90395963 1.2260733 7.370278 4.874709 3.0354936 -5.6470814 2.4819362 1.730354 7.030104 -2.0776012 2.42652 3.9848592 3.1613073 1.2360902 5.4971023 7.5449424 2.2930367 2.652564 4.3401723 -1.5508243 2.322735 5.232923 0.60372525 -0.19375184 -5.2365665 -7.459857 3.3226504 -0.14167316 0.60421085 -3.9743288 1.0444814 3.135496 5.4830995 -3.3474898 -3.506795 -0.94962704 -0.08857626 -7.393772 -2.3366034 0.64098775 1.5495722 5.42439 -2.8426883 -1.8438668 5.9361906 -4.040009 2.7136393 3.1639283 2.868825 -0.21386194 -1.5036497 -9.228825 -4.3133717 -1.0238291 -4.3929043 0.65157497 -5.8404565 -0.951084 -0.7548856 5.6227884 -3.2902606 -3.2330334 1.4443796 2.4351182 -0.652166 0.19221742 1.5677979 6.049941 5.046954 -4.47223 1.7198143 -2.2070613 -7.332679 1.7882664 -6.050095 -1.470111 -5.124653 -4.8521285 3.3610785 -0.949289 4.7376523 -1.5717847 -0.2566266 -0.51672155 -3.3405788 9.534083 4.040694 -1.8230504 -1.7127731 3.6928828 -2.1998408 -6.06482 -11.417963 -3.0491993 -2.9297714 0.3661946 -0.22218385 -5.791815 -10.610571 -0.29680246 8.281302 4.4065523 4.231026 -0.23357667 10.84873 5.5537324 -3.237108 -9.2835045 1.4745132 -2.5681016 1.1104511 6.3474073	9beta-pimara-7,15-dien-19-ol is a pimarane diterpenoid that is pimarane which has been dehyrogenated to introduce double bonds at positions 7-8 and 15-16, which has a beta-hydrogen in place of an alpha-hydrogen at position 9, and in which one of the hydrogens of the beta-methyl group at position 4 has been replaced by a hydroxy group. It is a pimarane diterpenoid and a primary alcohol.
49852355	7.168571 18.950708 5.788857 -7.4956093 9.165934 -25.050386 -3.9109275 15.109436 4.6644087 13.267997 17.622393 -14.967043 -2.5385106 10.926388 6.457171 -10.841664 2.893552 -2.234677 -34.589268 12.832073 -21.506472 -21.301521 -18.340845 -14.933754 -18.243523 8.521059 3.73888 18.719215 -7.802477 -17.5263 -1.2735428 -4.266201 0.8095058 14.883514 18.883387 10.026645 3.2561617 21.577179 0.16720492 6.540304 -15.011827 -0.0791122 -5.598343 -7.3999114 -19.205578 2.2132306 10.379412 -1.6685665 -2.969505 6.87243 23.057344 -2.0620053 15.491975 7.6738462 20.664757 -6.1759124 4.5474415 -0.8565362 -9.871995 -13.528339 6.9277344 -13.520403 11.519752 12.951156 -3.7705421 0.22802494 8.878222 1.3315502 4.903078 0.029166497 0.10027945 8.983875 -20.291265 8.256748 -1.3159064 3.6558795 -20.961695 6.73151 6.5413637 8.592753 -8.806888 -10.214758 -1.9312497 7.879525 3.0842803 -4.1473475 14.3736515 9.247337 16.822163 -6.6039944 -6.7430844 -1.3018355 6.9909854 2.4442892 -8.696347 2.8713768 15.75644 -0.70437944 5.2164316 3.7203927 9.937972 7.922795 -9.434268 -2.0823338 -4.9741163 -4.0433755 -1.0289667 -3.732808 9.11411 23.125624 -20.7318 -6.466335 -14.420548 -2.5727465 17.48773 3.7890873 -2.412564 1.6268259 13.541853 12.21603 20.359432 -3.9006956 -25.384508 -0.13579303 10.787033 -27.447815 30.665289 19.384497 -3.195148 21.454973 13.583715 -0.98230404 -17.98352 17.618643 23.801786 3.0199172 7.5973177 -0.90687054 28.634544 14.598259 -2.4731996 -5.5591435 4.123904 16.611681 29.378393 -23.118412 -2.335716 26.417868 -22.63914 2.5265727 15.698659 0.84632254 -26.926033 2.1385345 -6.1150527 6.4629197 17.171303 21.153532 24.355211 -10.494316 -12.961391 5.87887 -20.3212 -12.656728 10.65149 -13.189049 26.27713 13.4754505 -16.73755 0.56871736 8.86167 15.48773 12.063288 -5.0195656 2.163282 -5.8497124 27.57195 10.5167465 -0.5162865 -8.175158 2.727989 -0.101260796 -8.698262 -7.3748126 12.832399 0.54978603 -7.25561 -1.0380015 3.4778342 0.8173368 18.340576 15.785156 2.07891 -4.30605 -6.969302 4.022576 2.0668144 -1.812095 -2.6258926 -1.7437317 -9.314877 -11.429723 10.790683 15.615254 4.8891234 4.9563546 3.1608174 -3.747459 15.24716 13.880486 2.6894507 3.059011 -1.0722555 4.2493887 -2.841543 12.024603 -4.273493 9.045414 14.318911 -1.2244949 -2.1252806 -6.5667777 -8.443694 6.36484 -17.506577 -12.696924 -5.0102906 0.5406749 2.059169 -1.6352581 1.613608 14.862548 -5.8684225 -8.610262 4.5836143 1.6671209 19.037775 -5.0406103 -3.7011976 -5.1859245 7.0237336 1.1760203 -0.09475273 -8.029723 14.575228 -1.0492017 1.3580267 -4.9999413 -3.28829 -1.38819 13.246309 11.401793 6.6265187 0.6752131 -3.4298527 8.06582 6.0369635 -18.176977 -4.781593 -4.7663574 1.0352991 -9.490002 -2.5388143 -5.184869 9.452651 -2.4434593 6.4698777 2.2337928 11.291381 -6.1864815 -0.90972435 6.7752576 15.101216 1.3356936 24.469286 4.6404433 -0.39586958 -13.510869 0.10955192 0.88269436 2.1543186 -7.5930157 -9.155062 2.0395486 14.142039 -8.295583 1.5241394 -7.5043945 7.380713 -6.3672924 18.88688 2.2668855 15.911116 -8.749386 4.71939 -20.21908 -6.0069895 12.473241 7.346516 8.866701	(R)-carnitinyl-CoA(3-) is an acyl-CoA oxoanion obtained from (R)-carnitinyl-CoA betaine in which three protons have been removed from the phosphate groups. It is a conjugate base of a (R)-carnitinyl-CoA betaine.
10413	-0.37417242 1.5062487 0.42790437 -1.6926386 -0.48620838 -1.725531 -0.14407626 1.1922098 -0.8377548 1.2939404 0.47945252 -2.2681577 -0.61536443 -0.10919836 -0.25851455 -1.5359651 0.8695818 -0.05705793 -2.629292 1.2206331 -1.3491545 -1.8226787 -0.9392966 -2.8799684 -0.5703015 1.0950439 0.6325051 1.8568609 -1.2864164 -2.3485916 -0.52121615 -1.1706277 0.44558084 2.2490335 1.6128407 1.6533542 -0.86825985 3.2175646 -0.10504095 2.0730965 -1.5150306 -0.44669262 0.35767922 -0.39804026 -2.771122 0.8423132 -0.018956348 1.1995497 -0.190182 2.2088702 0.8721133 0.60922164 1.1562897 1.719792 0.62201643 -0.4963357 0.42186645 -0.091417395 0.16315633 -1.2485664 -0.13259703 -2.0840871 1.2303613 2.2296884 -0.5210267 -0.05316037 0.672767 -0.12863734 0.66932774 -0.41944236 0.8856939 1.0766448 -1.2942433 0.548706 -0.7839075 -1.2330378 -0.85240185 1.6720643 0.25430593 0.2813006 -1.0328366 -1.726412 -0.55877644 1.0566385 0.8560849 -0.2432145 -0.12373133 1.3980609 2.19713 -0.9102213 -0.31406406 0.98931915 0.9933344 0.5940033 0.17214504 -0.08214861 0.31043524 -0.24571733 -0.0806244 0.41273302 0.7776325 0.32892472 -2.0471547 -1.0031711 -1.4111648 0.8193838 -0.44447196 0.7775298 0.6396683 1.4527627 -1.1929709 0.3809516 -1.7379351 -1.0766726 0.27508956 -0.83583987 0.20005864 1.335376 0.095012695 2.4523609 1.6394311 0.96983105 -2.0471685 -0.353943 0.20088184 -1.9245471 2.0481396 2.029434 -0.83987635 0.97884285 1.8997431 -0.6940298 -1.7469487 0.9474754 2.1950023 0.3348217 0.53638405 0.44140458 5.080126 0.8702495 -1.8789757 0.5135456 0.25343052 1.8655982 3.0409634 -3.6697245 -2.0610874 2.4899833 -1.9289634 1.4172298 1.268944 -0.5282471 -2.5486183 0.7014618 -0.5534195 1.0732921 2.86217 2.4762602 3.9893146 -0.53386456 -3.8407755 0.19911025 -1.3050541 -1.5688324 1.0540392 -0.93255126 3.3626163 1.7428169 -1.6300225 1.5018982 1.1558677 1.535676 1.0467379 0.2043027 -0.72771144 -0.13650195 3.6127603 2.2822409 -2.144842 -2.2891932 0.48256066 -1.0995461 -2.2846057 1.0026133 1.779671 0.9139483 -0.6252682 0.26561087 0.5120353 1.2656541 2.1442466 2.7260385 0.11482492 0.27481228 -0.649375 1.0780439 1.544288 1.5173215 0.99398315 -0.16449203 -2.063635 -0.2454066 1.1739074 2.7012913 -0.1855341 -1.274348 0.39247236 0.20832768 0.5598137 1.0828542 0.09065426 0.725729 0.2946471 -2.1855476 1.438286 -0.7440417 -2.422096 -0.7347897 2.4805293 -0.7789396 -0.83558506 1.5827407 -1.8748375 2.5541174 -3.3782258 -0.04169175 -0.945881 2.034746 -1.1031268 0.53338623 0.27665606 0.22847256 -1.5396564 -0.8090956 -0.2647145 0.31581715 2.3740826 0.33497673 -1.6172432 -0.13770407 -0.00041495636 -0.50677425 -0.3560541 -0.118756264 1.3822689 -0.73774815 0.44633728 -0.2828654 -1.3860857 0.55541456 2.6779194 0.034050465 -0.8578178 0.5670391 0.60288197 -1.0433879 2.2024102 -1.7959586 -1.5453774 -1.2997756 0.16825621 -2.5516539 -0.29689503 -0.35680667 0.5233492 0.30100378 1.6256837 -1.1235777 1.6220889 -1.3367071 -1.2292283 0.36137047 1.6455269 1.2668444 1.6290108 2.5399833 -0.9285784 -1.2466081 -0.16935182 -0.7284276 -1.9003673 0.3414124 0.6383629 -1.1882988 2.1863077 -0.92901117 0.009114176 -0.17418976 2.3553762 1.0330453 2.4723275 -0.48108178 2.10301 -0.6302588 0.27850342 -2.6600204 0.63622457 -0.18356964 2.4887888 1.919853	4-hydroxybutyric acid is a 4-hydroxy monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a hydroxy group. It has a role as a general anaesthetic, a GHB receptor agonist, a sedative and a neurotoxin. It is a 4-hydroxy monocarboxylic acid and a hydroxybutyric acid. It derives from a butyric acid. It is a conjugate base of a 4-hydroxybutyrate.
45266720	5.8377657 17.71307 5.3613086 -1.7761095 5.369505 -25.205433 -3.5346956 11.41322 13.791258 8.251218 9.279724 -12.065008 -8.727226 13.673668 6.641166 -5.9580245 3.3338497 -3.7467868 -28.222132 12.14194 -15.202801 -14.454086 -19.203844 -5.6591725 -14.896219 2.4821906 -2.7609928 10.028899 -1.3817863 -10.549438 1.304122 0.8645202 3.0538073 7.816963 20.632378 0.68219346 1.1671373 12.524073 2.1516557 -4.294591 -14.265731 3.6820862 -4.1839333 -5.041708 -9.280254 2.0846574 5.1855683 1.5358078 -1.1679639 8.940392 16.980991 -5.863684 11.627933 5.675644 16.31839 -4.738943 -2.5874815 -1.0271394 -11.479953 -7.7823076 4.6034384 -7.890441 4.07626 6.757496 -4.2114115 0.5076048 4.454505 2.3784728 3.4532347 -2.8556523 0.9283675 4.4766326 -14.757043 4.560134 -0.97959614 0.020319968 -18.504246 11.4021635 2.2818964 4.256927 -4.6750393 -9.749792 -1.7126547 2.4594157 -0.3336096 0.32246628 15.694256 6.089565 10.214355 -7.6577554 -2.9057703 -2.865378 2.883142 -2.4936037 -7.583339 -1.5419942 13.937226 -0.6911274 3.8699908 -2.042405 9.280438 3.9180605 -14.177706 -0.41942433 3.4565096 -1.5557992 4.4453573 -2.3368232 6.3586507 11.989866 -13.007804 0.26389906 -1.4151571 -2.9059725 20.204334 -2.7163444 -2.882445 -1.0587121 16.732185 8.131235 17.531578 -1.236129 -25.725876 0.18366772 10.507364 -20.079926 24.355274 11.909362 -5.37999 13.777136 4.0219316 4.030111 -15.0292425 16.771431 25.847986 5.017559 12.305422 -3.2346737 18.5025 15.703228 -0.42181373 -3.271018 3.2499511 9.643904 24.308851 -10.909901 -4.0697217 24.29637 -18.395376 2.338737 15.597965 3.7706306 -21.02571 -2.6580577 -1.826399 6.747428 19.105736 16.0547 18.187363 -6.5460157 -10.49704 2.3133843 -18.358246 -4.5239344 6.5585103 -11.57224 30.057125 7.0413938 -12.700593 -1.4854431 9.448152 8.390747 12.688057 -8.874917 -0.2193155 -3.341018 14.2857065 5.51488 9.306833 1.3283801 -7.503567 3.0621083 -5.742922 -6.3687243 6.972801 -4.2790356 2.306087 -6.052742 1.4920659 -5.09567 12.589429 7.5708156 1.6215056 2.1264875 -7.3336277 4.248867 -0.19555545 -5.5176525 -4.9195657 -0.8514121 -3.8611696 -7.0100546 10.015559 16.589388 8.3403225 5.145899 -0.37833723 -3.5726047 9.518346 14.0410185 1.8761272 0.42354438 -5.6773734 5.8644505 -6.301245 9.157762 2.4609125 6.834077 9.00457 -4.035821 -4.410002 -15.389441 -4.8073335 6.3255363 -7.1473155 -13.876882 -4.7965035 -4.896447 4.8257976 -3.4702249 -2.2673612 9.532748 1.5925953 -0.22234508 -1.2241986 0.1491642 15.812023 -4.3408837 -6.372411 -5.701881 2.0682988 -5.5574903 -3.9794836 -4.5091195 12.598688 0.56111574 1.1205875 -5.213041 0.3159454 -4.496503 6.167745 5.334037 3.039806 1.038643 4.209355 11.9746 -2.4685576 -19.484707 -6.5120187 -1.2350159 -5.702485 -4.089197 3.0138712 0.74049616 4.829333 -6.0237727 2.210841 3.7016478 4.296786 -1.0982319 1.1349583 7.597353 8.950011 -5.815261 21.733723 9.104207 3.9410226 -13.376505 2.0075552 7.5245404 7.931816 -9.7599535 -5.374766 -1.041073 8.757082 -13.328049 -1.7654136 -10.223436 5.6314955 -4.0648804 7.93907 -1.375308 13.495988 -6.3768024 5.2209196 -11.426163 -7.0346427 3.6830041 3.8040738 6.215152	ADP-D-ribose 2'-phosphate(4-) is tetraanion of ADP-D-ribose 2'-phosphate. It has a role as a human metabolite. It is a conjugate base of an ADP-D-ribose 2'-phosphate.
136262916	-0.8209183 18.31612 -3.702269 8.006859 3.4628189 -22.181923 -0.7118882 8.722934 10.700989 6.6930947 6.586438 -15.007073 -4.0067844 16.875778 -0.08538688 -5.2223306 2.656825 0.8074709 -29.509851 14.138671 -13.060387 -10.9617405 -16.292444 -4.598442 -12.646632 3.616028 -4.9337463 4.771636 -1.3738135 -10.693263 -0.412123 -0.95512366 7.100209 15.008871 18.980074 3.4083228 -0.1598252 6.606556 1.2895337 -7.3685455 -2.4070973 7.337153 -10.6124935 -6.6072397 -12.924916 0.059579045 3.2364488 5.7609034 -0.79638743 6.458522 14.472259 -6.1539607 6.863656 10.134667 12.394959 -6.3446255 -2.4721353 -4.7134724 -11.07095 -5.932556 5.639262 -1.302458 6.2902703 9.068891 -8.582086 0.3410765 4.17053 12.0645275 1.5240657 -2.969187 4.05899 6.523368 -21.349869 -0.028955385 1.1462139 -2.5743337 -17.328012 14.192844 9.10578 7.974187 -1.1682962 -14.613395 0.20024545 8.756367 -2.895372 0.31615314 16.259396 7.8573904 8.676357 -9.182751 -3.6622314 -4.3742304 5.5412893 2.0907345 -11.200996 4.820878 14.357946 -5.3727894 3.94788 -2.5036466 6.079591 1.5686964 -19.022692 -0.3833571 10.586681 -2.6194596 11.34868 0.9665782 2.6395388 15.38912 -11.1666 -4.521913 -7.818044 -5.3484974 19.937195 -1.9779705 1.0015945 -5.051082 14.000885 10.186104 15.773128 -4.7748938 -28.579489 -5.133891 13.838984 -15.769892 27.766754 8.661079 -2.7123165 21.277813 8.521617 0.56360763 -19.003134 14.392625 32.315 -0.09419914 15.104108 1.2311357 17.93084 18.502075 0.6436035 -6.835289 5.0084724 12.09852 26.050512 -2.109975 -6.782596 24.181023 -16.768791 2.7288325 14.776618 2.432222 -34.43828 -1.388806 -4.2146335 3.2797952 26.74878 12.405236 15.649006 -14.249302 -7.161934 -1.2371563 -26.630169 -3.1105084 9.578084 -11.327967 30.533237 11.563472 -11.014469 -5.757313 5.6070957 3.3551693 14.184851 -10.457698 2.54004 -3.8620567 19.930523 7.2694216 9.456991 10.31351 -7.495289 -0.77953863 -4.6596603 -8.145587 13.341393 -10.6041155 -0.067673735 -3.1661303 9.417183 -10.593178 17.937828 9.061654 2.6394916 -1.021626 -8.342008 12.01552 5.907002 -5.04543 -5.946455 -1.6876931 -4.145304 -13.459936 11.791225 17.02599 9.552793 6.317206 2.535573 -11.959348 8.647075 8.5647955 4.4549727 10.544336 2.3432558 8.408097 5.27591 10.523585 3.3607497 8.254085 4.360036 -6.069487 -3.588349 -26.600842 -5.376371 4.1076384 -16.188486 -15.018349 -6.8831196 -10.1551285 4.457174 -6.422224 -0.5157098 11.085104 0.6790882 1.2435589 -2.4096572 -0.29545432 16.319427 -3.6479564 -1.6252352 -5.9344206 5.847319 -11.11525 -6.6277328 -3.6794713 5.313142 -6.484223 4.799678 -7.719049 0.7577779 -0.7783584 13.418733 7.4270663 1.5814387 9.799219 4.245559 14.734063 0.96863 -21.636192 -7.1319795 -1.3851912 -5.170174 -6.472006 -8.954511 2.8743832 -1.2870228 -4.4283247 6.7600236 3.2864575 6.3717833 1.8958237 2.0136027 8.817621 8.1004 -5.649047 16.652086 8.63487 8.760292 -8.30671 2.8372014 0.82819146 3.587717 -12.599178 -7.7856765 1.951591 12.465941 -14.27761 -4.299058 -5.288949 8.342493 -3.5827608 2.641411 -10.888164 19.443419 -8.458944 3.2564487 -12.066632 -4.515986 1.2843019 2.7134528 5.899825	Mo(VI)-molybdopterin cytosine dinucleotide is a molybdopterin dinucleotide in which the other nucleobase is cytosine and the coordinated molybdenum species is MoO2. It is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor.
22053264	0.023177221 2.8140793 0.53557885 -2.9751976 0.039143275 -4.0085425 -3.45503 2.677409 -3.3227699 2.0917566 2.0285776 -2.3038566 0.580513 1.295626 0.5082989 -3.032361 0.59329647 0.9296724 -3.0671597 1.308021 -3.6363742 -1.271307 -1.1610998 -4.6908054 0.028248735 1.0808424 0.5176082 3.4473622 -1.5335963 -3.262054 -2.5392866 -2.566104 0.8171134 1.4687009 0.2319522 2.295602 1.4521087 2.896305 -0.39902604 2.940615 -2.5848854 -0.5199594 2.46547 -1.3991445 -3.6420193 -0.6335767 2.4970522 -1.1022236 -1.5502084 1.1609482 4.1650496 0.90847623 1.9840469 2.5565057 -0.69754785 -1.0754026 0.020214401 -3.2746825 -2.3566291 0.24369688 0.014522396 -1.1866872 -0.29683465 2.0051775 0.5664236 1.5959831 -0.91839904 -0.8325109 0.9456213 0.14781623 0.24119928 2.3514118 -2.3178794 0.3626573 -1.8579158 -1.1761978 -1.322501 1.9224391 0.7675816 2.7486129 0.33818558 -2.6794112 0.6064801 0.16354996 -0.97241914 -0.5868633 1.0083094 0.203096 2.4187853 -0.36131185 -0.35183534 -0.6613875 0.27593192 0.5146282 -0.28293037 0.31031242 -0.22804053 -0.08338406 -2.8965006 0.030307204 -0.28518096 -0.6009989 -2.2606068 -2.2116842 -0.841692 1.171503 0.765564 -2.8257053 1.5675788 1.1990222 -1.0649687 -1.7911735 -3.9704962 -1.0534948 2.305479 -1.7351254 3.2439182 0.36983204 0.6333281 2.9581826 2.327694 -0.5269051 -3.110992 -0.91360956 3.2286084 -4.374847 1.6969924 3.6798916 1.4476516 0.07755653 4.239212 -0.8007393 -3.1235251 0.83695006 2.7530947 1.417291 -0.7361959 -2.3519974 3.207586 1.0992202 -1.6593301 0.5945089 0.24887379 3.0768225 5.8586044 -4.955398 -0.42776835 1.525779 -3.0001256 1.9327617 4.545337 -2.760741 -6.061131 0.07689764 -1.3655348 0.45262846 2.3032541 1.0873287 2.7247887 -3.1304572 -3.387833 0.7235939 -1.638838 -2.9147482 2.7677755 -1.9507049 4.613898 2.2117088 -2.0251963 0.25717902 0.15838209 0.124304935 2.5195491 0.52396095 1.5410638 -2.4657767 3.8851352 0.49761996 -4.091813 -3.1169102 5.473802 0.05644118 -3.2725508 0.26190352 2.902661 0.90750897 -3.749299 1.947942 -0.67297566 1.81197 4.601409 1.5043921 -0.88414055 -1.6703504 -3.6028016 -0.46144342 1.740737 2.127246 0.3986236 -0.8675405 -2.4016945 -4.044612 1.2439862 2.6545238 -0.313333 -1.0846545 1.1948595 -0.09567264 2.989109 2.0413005 -1.0508506 2.7404165 1.1727777 -0.89618844 2.7612405 -0.8662399 -3.797794 -0.3888552 1.2014686 -1.3712337 0.8294564 -2.5534854 -3.6796477 0.15889655 -5.8539963 0.56151056 2.8135772 -0.07961076 -1.7933874 -1.0861247 0.31908453 3.5045424 -0.48132285 -1.5234377 -0.19732505 0.14767097 1.2532779 -0.633356 0.65608656 0.44307706 0.71148443 -1.8805846 -1.4889983 -0.5241145 0.6769524 -2.0451005 1.4983292 0.380485 -2.752277 1.5709183 2.5005786 2.817944 0.5930247 -0.5029733 -1.6239552 -0.16976494 3.4541168 -2.6621354 -0.6973746 -3.9665015 0.4214459 -2.218904 -2.0551696 0.6209077 -1.9742945 -0.13451034 -1.1850877 -0.57267845 1.7376547 1.1165819 -0.74659353 -0.18708284 3.0252805 4.5251875 4.2924995 -0.5135836 1.3839725 1.5722427 -0.97303677 -0.9936015 -3.5563648 -3.2533128 -2.7272596 1.1625321 3.0937924 -0.4420831 3.0265574 -0.8612487 2.9051538 -0.24274287 3.9751985 1.5721116 3.0374756 -1.0389068 0.89094365 -2.5952516 0.893232 0.035891734 1.8398372 2.9341843	4-phenylbutyrate is a carboxylic acid anion obtained by the removal of proton from the carboxy group of 4-phenylbutyric acid. It is a conjugate base of a 4-phenylbutyric acid.
53354909	-1.6386085 3.8176372 -3.2676668 -2.5896757 -0.7181314 -5.9941096 -5.4015307 2.501143 0.1887594 0.660096 7.278323 -7.2355804 0.29082996 12.323643 6.635298 -0.9556789 7.458242 0.39758837 -13.153038 4.6879063 -3.1341937 -6.2922792 0.5708699 -4.644504 0.9663815 -1.8403003 -0.6910105 9.889962 -2.4789166 -3.4039204 -0.15637296 -0.30688646 4.5529027 3.9258385 2.3939996 5.171605 0.5636475 1.7868392 0.7328632 -2.0393069 0.19139412 1.7165983 -0.64205575 -9.088766 2.7176075 -3.9231884 8.408269 -5.531798 2.8748553 6.427391 6.320282 -0.75132287 3.9659536 5.6558666 -2.2116404 2.5054684 -6.0727825 -5.759372 -4.7197504 -1.8128893 -1.6225443 -2.6965642 -2.2246041 2.4713979 -1.6626332 -0.5938009 1.2671431 3.640223 -1.2815208 5.806127 2.1123312 -1.875298 -1.2126237 0.20645307 -2.3559864 -4.9134474 -6.574747 11.218183 8.974214 9.310361 -0.042868763 -5.314091 0.3414309 0.5223422 -0.14806591 -0.85566056 -0.672418 -4.3066025 10.197237 -3.7246795 -2.9552262 -6.2162213 0.057408318 0.07982947 2.129586 2.842311 1.9242868 1.3468658 -3.827425 -0.17761125 -1.4210168 -9.293248 -7.8221855 -3.0004203 5.869163 2.3194077 0.28406835 -5.419349 2.991131 -3.4492366 -4.056556 -1.7070373 -4.16999 -0.80078423 7.1689544 -4.729009 1.0246637 -2.199708 2.5828183 7.1605444 4.486274 0.5271849 -5.3148265 -2.324396 8.598521 -7.2328053 6.001589 3.391731 -4.713786 2.755704 3.7468376 1.6510062 -8.533457 2.147471 10.587264 5.1429296 -2.171927 -4.494864 2.8856034 9.567774 -4.077906 -2.746729 -4.064449 6.0489526 9.818632 -7.0030932 -1.5021319 0.7670701 -6.76627 -0.03154394 8.993114 -3.4644878 -16.159697 3.7275844 -3.0683262 1.816854 6.5806966 1.4788445 -0.015418172 -9.033483 -3.8957105 1.5860093 -2.3817914 -3.9642322 8.6619425 -3.613655 12.06663 6.4368467 -2.9240232 -5.1026673 -0.02238287 1.7267238 6.4700117 -2.0535665 1.0419545 -2.2320724 4.2350397 1.6488729 -4.4788666 2.7131374 5.3818955 -2.0504906 -8.605173 -3.7287655 3.362575 -2.7698417 -6.5899177 4.820666 -0.18485925 1.4184277 4.459261 -0.9637072 1.0872865 -0.22853014 -6.7349687 -2.378262 3.6417284 -3.8572106 -1.6394143 -1.5511096 1.0835421 -8.828693 2.8268783 4.464264 -0.8248558 0.012509815 -0.56351733 -2.306213 5.876495 1.7904247 -2.499278 7.3343744 0.27492672 -0.17433009 4.0009804 0.21208295 -0.71590054 5.2474985 -0.9951521 -3.8396857 1.8388445 -8.625081 -4.9017096 -1.2937593 -6.291121 -1.8525201 9.566573 -3.262367 2.8859456 -5.800537 4.800181 8.899182 2.5257916 -1.544196 -3.4721675 -0.47073266 -3.4075575 0.3230451 1.1122295 -3.6504638 0.03822983 -6.6691875 -5.9140134 -0.050483778 2.5070329 -1.949359 4.126294 -0.07015966 -2.514614 2.0235715 0.5549893 5.3904724 4.498464 -1.570042 -3.7329504 -1.749387 2.8309088 -7.15085 2.100664 -5.969497 -1.0055088 -5.8213124 -5.1233854 5.302876 -6.703697 0.41531098 -1.3420341 1.466264 0.13437328 5.7524014 4.7145123 -2.5810533 0.88180625 10.2814045 9.731774 -2.6010523 5.7436175 5.2930636 2.6302583 -1.5843403 -10.881885 -7.0177193 -7.490134 7.860618 6.1339545 -6.6416097 3.4692714 0.20101102 7.7494845 1.3410026 0.96848696 1.4929701 8.666222 -2.4928205 1.5105962 -6.101058 2.4005506 -0.7433244 1.814198 4.9289083	Pisonianone is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a methyl group at position 8 and hydroxy groups at positions 5, 7 and 2'. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of 2'-hydroxyisoflavones, a member of 7-hydroxyisoflavones and a methoxyisoflavone. It derives from an isoflavone.
26623	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Mercury(2+) is a divalent metal cation, a mercury cation and a monoatomic dication. It has a role as an Escherichia coli metabolite.
12443009	1.8007585 2.532585 0.2833061 -4.140107 0.39325246 -1.9989325 -4.792302 3.9925406 -3.0461652 3.703656 0.9709917 -6.2573442 2.4854116 0.9053633 -2.281152 -4.330594 0.963121 5.3644795 -6.4054027 0.458609 -2.0186357 -1.5581396 -3.8276439 -11.237272 -1.8647723 6.7754145 -0.050455466 7.5949636 -6.1963587 -5.431415 -0.68890417 -2.5701137 -0.114938185 5.3605776 4.5971775 3.1201963 -3.7466753 11.28753 -1.4303182 5.0682225 -3.0608873 -6.8878016 2.372386 -0.7631678 -8.111399 -1.2466223 -0.57576 0.5813487 -2.5948427 2.297288 5.8351784 2.0992093 3.8632035 5.819334 1.1643511 -4.1683364 1.4678764 -1.6306434 1.8137031 -2.1321573 -2.4611557 -9.151711 -1.2819803 10.979774 4.766025 1.0736655 -1.2014172 -1.4429872 2.4542115 -0.44599327 1.6909957 0.045573026 -3.0622509 2.6778495 -2.456506 -0.932148 -1.8322147 5.012438 2.5337205 3.8654308 -3.8826573 -2.4184973 1.332489 7.276036 -0.08688912 -0.53951573 3.1902347 3.0405138 9.545342 -4.9908476 0.14726084 4.5047836 3.7918515 -1.0073048 -1.3821088 -0.710079 0.7555261 -1.8140142 2.4173532 6.4368715 4.806906 2.2054358 -4.709263 -0.81132215 -6.916108 4.48025 2.1485405 -0.41521347 1.401122 7.3348703 -2.0884962 4.7408247 -7.0524864 -3.2379315 1.9431149 -0.9383147 0.2687521 2.2002997 4.550203 8.520764 7.394523 1.9609064 -6.070246 -1.1196414 3.4290743 -10.757351 6.275875 6.930363 1.520638 4.5226235 8.324277 -5.7584715 -2.774115 0.91280246 7.21215 -1.3479316 3.3314662 3.2308033 11.2980795 0.44196495 -5.45227 2.5571356 3.3783522 3.4262166 6.8382087 -10.388006 -5.749064 8.377715 -6.76585 1.7394664 2.4827652 -1.885178 -5.497707 1.4565979 -3.235045 2.8903425 3.8711066 9.098878 9.744603 0.4383683 -7.449325 3.4362116 -3.760157 -5.570449 3.684625 -0.70204705 4.948023 6.238901 -1.3858659 5.3843703 1.9726217 4.31891 1.1878718 -0.84660065 -1.643767 -1.2694559 10.678727 2.717241 -9.559759 -7.53472 2.133523 0.82303387 -3.9298952 -1.2599843 5.942313 3.280699 -3.0343108 1.109988 3.891137 6.5137525 6.403199 9.055272 -2.8393998 -1.8917438 -2.0001478 1.6796193 0.039905712 5.9803042 6.9049253 -0.43089497 -6.165749 -1.2929159 2.1108737 2.5921311 0.7206868 -5.461539 0.9873604 -0.9249704 1.243633 -0.15815842 -1.9205627 1.7030442 4.7442365 -6.445612 2.44773 -0.67734677 -5.8341656 -1.2101483 7.342214 -1.4990091 -1.364826 2.9458885 -4.2299867 3.5505118 -13.891117 0.74100345 -2.1007411 -0.8529879 -5.0430355 4.3570538 0.19389829 1.9854574 -3.195911 -4.352106 1.0809772 1.6176566 8.597943 1.5007138 -2.5890565 1.0443729 0.332024 -4.864884 0.060143486 -1.6361349 1.5611925 -0.38397735 4.1045747 -1.6372999 -3.2461984 3.4578614 5.488415 -0.008345087 -0.48723868 1.9255173 0.8481331 -1.7424719 6.7749114 -7.565543 -4.6173377 -5.6887307 1.0289288 -4.7642117 -1.7529471 -3.4688568 2.1738853 -0.52737784 1.9437387 -4.817258 5.816074 -2.1393728 -5.3816423 -1.2825114 3.0635757 6.660333 2.5999203 6.3569493 -3.6674905 -1.02048 1.2713921 -5.2382607 -5.7126026 -3.350071 -3.2742918 -3.5460691 5.897305 1.8440082 0.5568619 -0.85672426 5.8833604 3.3679912 6.9021516 3.207176 6.017739 0.79907554 3.566509 -6.08892 4.5549607 -0.58476466 4.887058 5.840515	Sterculynic acid is a long-chain, polyunsaturated fatty acid composed of 9-octadecenoic acid having a terminal alkyne group and a 9,10-cyclopropenyl group. It has a role as a mitogen. It is a cyclopropenyl fatty acid, an acetylenic fatty acid, a polyunsaturated fatty acid, a long-chain fatty acid and a terminal acetylenic compound.
11877115	7.068017 7.050814 0.4896331 -2.395106 -6.6672916 -6.018963 -4.3294153 -3.0919957 3.4488604 5.671488 6.9557285 -4.294777 -1.7656718 9.019655 -0.19726479 -0.35718966 14.356614 -0.40013152 -8.341099 3.9570518 -2.7754416 -10.520915 -8.362368 1.0813413 -7.7135196 0.047531143 -0.68864775 10.643356 0.59290373 -3.1420267 1.2431341 -0.7192619 -0.4102646 6.288794 10.166931 -2.148789 -0.7593602 5.0406613 -2.4896297 0.4783154 -6.180145 2.209914 12.131616 -3.9362092 -1.1199231 -3.5791473 -0.27673304 -1.3339055 -4.298291 0.49856848 8.807865 -4.073107 3.1961482 2.322131 1.992958 11.7047415 -2.2392633 7.0819097 -1.2679205 -0.26670945 8.459335 -6.6914353 -5.4049397 13.3887005 -2.5558884 -2.5896623 4.6514435 4.9212193 2.8561368 -2.2494838 -4.1823077 1.4839677 -6.894076 -2.5165658 3.8316398 -3.834177 -1.3003495 10.6424465 4.1857214 6.1429315 -3.1051295 -3.8612542 -0.42257342 9.248396 1.8420317 -6.7230115 3.633403 -2.4889498 10.129855 -3.124909 4.3918853 -0.86287534 -6.6555634 2.1149714 -6.2000537 4.3675365 1.716378 2.551478 -5.677281 -1.4876295 5.131219 -9.497256 -8.913738 0.75422347 7.2286835 5.5055914 -4.1580267 -7.61014 -3.8301704 8.017625 -6.011093 4.739845 5.945769 -0.3217153 9.682202 -4.603048 -1.7030307 -4.935757 7.5741034 5.8929124 1.8765347 1.1597242 -5.890038 -3.2544103 8.571922 -10.025764 8.500914 2.490083 -1.9646599 7.4507356 -1.1805842 0.76888716 -10.072418 2.5628557 13.247619 4.75128 5.591431 2.9566665 9.203288 6.0799212 -2.3457553 -2.2113922 2.1442578 4.40607 2.1425707 -4.856382 -6.892816 5.434922 -3.4482098 -2.961493 -4.1152534 0.53543514 -7.0282874 3.1290631 4.881094 -0.10769068 5.278232 4.045376 4.1669188 -3.8357477 -4.881941 2.3328521 -4.0248413 -3.3598938 -9.474119 -1.2987509 13.355836 2.1913462 -6.5203767 -5.25207 -1.3783665 5.803425 2.0188086 -1.7016611 -2.862639 -2.9599397 -0.0127528235 4.7524576 -0.18961969 5.2428083 -4.611111 3.81657 -8.722485 -0.8317232 4.035919 -1.467196 -6.709789 2.538061 4.6608024 1.115921 8.695072 4.772232 3.7140434 -4.87427 1.7032343 1.1825333 10.375355 -1.3895763 1.9337999 3.8454492 1.5241425 0.8921108 3.7535467 10.118952 4.037171 1.7091824 6.7393446 -1.2540286 4.2053323 6.0987706 1.3928187 -0.87072086 -4.617312 -8.622086 4.016461 1.6304405 -0.960538 -4.013965 1.8393687 4.6719604 5.1804376 -6.5248337 -3.019096 0.36745077 -1.103118 -9.552079 -2.0835853 -0.57568955 1.1370933 5.173876 0.17630002 1.1684308 4.579039 -1.7382946 1.4253049 3.9800053 2.7305288 -0.15781382 -3.2042766 -8.681503 -2.931767 -2.7225044 -8.910999 1.6739814 -4.568204 -5.2280145 -1.0514215 4.8988547 -3.9097524 -6.4125843 3.7885592 2.3595116 -4.2717824 3.33203 1.6479115 9.103586 5.6736965 -4.372585 2.333815 -0.12135315 -8.009533 -1.0885627 -2.7745278 -0.10681814 -5.0285635 -6.0783706 2.07741 -1.1604933 4.528275 -3.567075 0.42926005 -0.15861699 -2.1579156 10.896579 5.760037 0.320433 -0.92155415 4.0882883 -5.0939655 -4.6458693 -12.189338 -4.6959195 -3.9302952 1.3794153 -0.6344883 -5.963267 -11.76005 -0.93022615 8.408472 2.7720618 5.734144 -2.8553586 14.745245 4.8360195 -3.4461951 -12.647932 3.1765172 -4.94888 4.4623766 7.7825274	Gibberellin A1(1-) is conjugate base of gibberellin A1. It has a role as a human metabolite. It is a conjugate base of a gibberellin A1.
59385584	6.0974154 12.166445 0.8583451 -6.799952 -3.7100348 -9.887804 -7.5514517 1.5996389 -12.35522 9.123525 15.433707 -8.451902 5.890149 6.6429853 4.4499865 -5.1640296 7.7276254 5.6400375 -16.954527 7.0833974 -3.1725228 -4.554716 -1.4370399 -9.501316 -8.512791 5.8942046 6.6943846 15.463123 -6.653875 -7.6429415 -1.8943204 -5.2354536 -5.504826 6.0431805 16.997974 9.659124 0.98236084 6.347274 0.28239322 5.457435 2.354549 -7.2585716 -1.1970484 -0.017794013 -9.035953 4.15092 -0.4934787 1.1526493 -3.960233 2.4835217 8.812854 7.21988 5.8913026 6.239124 1.279642 -4.020625 -3.7107975 2.719134 2.125855 -6.3956547 1.3774192 -9.680077 -1.3029782 11.115743 1.8495088 -0.18834272 4.252306 1.0372734 6.0688114 -12.888053 8.65692 -0.36533058 -6.8082814 0.9107027 -1.3111014 3.3496213 -7.9717126 9.861368 3.9895885 5.4753556 -4.2105684 0.848861 2.788202 13.037419 2.576626 -2.8423123 -4.8276505 -1.956247 11.256417 -7.0529413 4.0449457 1.8891323 8.843853 -2.5715892 -2.7059262 2.126927 -2.2904234 0.4821754 -1.6843407 2.4567492 5.263319 -0.49433434 -7.2904654 -3.3493114 -5.8754177 7.0695844 -4.647891 2.4092212 4.582875 7.6684914 -7.168124 -2.050958 -13.614927 -6.9733944 -1.7038578 2.07168 -10.368484 9.248887 6.326932 10.966833 14.805345 -0.5351411 5.0688057 2.7577114 11.0550585 -20.617252 11.54006 14.296991 -7.9589477 9.84643 10.114433 -5.9903593 -5.1009865 2.0728276 9.371423 -7.866418 2.0560994 0.4297344 13.739836 4.6475043 -2.327253 0.45233825 5.797469 6.7595105 9.958416 -16.159372 -4.6883693 8.552093 -6.8458524 -2.5244527 -2.4245143 -3.483481 -11.95018 3.8517303 0.38754332 -0.60562027 -2.2635753 10.73824 15.278625 -2.6825473 -11.69766 9.424266 1.3727002 -5.4388275 9.824487 0.9587088 4.098218 11.183226 -2.777361 4.7685895 -2.384612 11.351327 -1.7668813 4.2831306 -2.7060862 4.5493503 15.283836 4.4017215 -5.798603 -4.7309017 2.7979782 2.484509 -9.988023 -1.6321533 7.483425 3.8386989 -7.393482 -3.186003 4.6776 7.366244 4.773128 12.271906 3.5187461 -5.1123295 5.356588 8.986842 10.261066 2.6474848 7.924985 2.0888162 3.2041454 3.4306817 1.644817 -1.5654566 5.496364 -4.496192 1.350065 -8.762204 6.2709146 -4.358097 -1.0386926 4.4005003 8.208149 -9.456691 5.5853677 -4.136614 2.518684 -8.84262 6.2989345 -4.5222707 -3.05326 10.459518 -5.102395 4.5399704 -15.793592 4.9456105 -10.57592 0.6186344 -4.1876283 7.232373 7.0380692 2.6875246 1.7599288 -5.8583326 5.0942025 -3.1393218 7.6887684 -5.7134533 -10.250812 -12.227152 -4.676994 -1.8316308 1.3211532 -5.552438 0.07750548 6.8494925 -5.5685506 -0.7101306 -5.202436 11.037842 10.180765 4.2068405 -0.7174172 2.8836575 4.2891145 -7.231344 11.889543 0.65093184 -10.983592 -5.4152927 6.7092147 -6.8593025 -4.808277 -4.398746 2.0463505 4.6878843 13.0169735 -2.6010203 9.421448 -3.2635689 -5.568794 -1.8807653 -0.24226457 2.2510412 -0.2977922 13.836907 0.16814585 4.8422694 7.435007 -5.6691585 -9.49656 9.4892645 -4.2934494 4.8085384 8.764932 7.792802 0.04149808 -3.2179742 9.600259 7.6731215 5.3966393 2.0257716 5.3287454 -2.5593107 1.5625896 -0.43831205 -0.09783244 2.9654334 3.7450404 1.513518	4(S)-hydroperoxy-17(R)-hydroxydocosahexaenoic acid is a hydroperoxy fatty acid that is (5E,7Z,10Z,13Z,15E,19Z)-docosa-5,7,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 4S-position and a hydroxy group at the 17R-position. It has a role as a metabolite. It is a hydroperoxy fatty acid and a hydroxydocosahexaenoic acid.
439881	0.25163904 3.3442063 -1.3207101 -2.356381 -0.46478605 -4.3245497 -1.1505579 1.9929322 -0.6437852 0.8238171 1.4494233 -3.4392436 0.1559965 -2.1518192 -1.8521258 -1.7503873 -0.559306 -0.45938647 -5.6640625 2.0095758 -1.6121497 -2.504534 -0.9764439 -2.3702161 -1.1219541 0.39118934 -0.10116454 0.86637354 -1.9236933 -3.583713 0.29319566 -1.1469795 0.42830846 2.6084185 1.9534793 1.1615893 -1.9010035 2.4433608 1.2977527 2.751452 -2.2392018 1.9898697 -1.3411102 -1.7086164 -3.5002742 0.16242601 -1.1989207 1.5192981 -1.7260852 2.087241 2.3308015 0.67517215 -0.16987607 1.340388 1.8240323 0.20821658 0.38297793 -0.41844928 -0.8114641 -1.7829833 -0.5792948 -2.2406232 2.2700107 3.1210613 -3.0736077 2.7281847 2.5480897 1.1983516 -0.20937753 2.2685862 1.5065898 2.312531 -3.649181 -0.4060979 -2.144201 -0.659251 -2.2533705 1.1539993 0.37090373 4.214082 -2.985644 -1.9464386 -1.4386653 2.476787 2.109693 -1.6445738 -0.25542656 2.725892 2.6542685 -0.370489 -1.4917821 -0.07608276 -1.0002607 2.2547724 -0.89664006 0.57490146 1.2649924 -1.508182 -0.9009075 0.27626848 2.6855154 0.26249498 -1.3906649 -1.3426327 -1.0814612 -2.0027559 0.23906669 -0.4819916 -1.2057418 0.59256935 0.04109618 -1.259537 -2.8174064 0.46447167 1.7417344 -0.3549781 1.7008815 1.5952692 1.4455577 1.8588032 0.3565342 -0.42766383 -2.9167683 -0.5535402 0.14239718 -2.3709066 3.8230307 3.8168554 0.12436773 0.2069147 3.662031 0.42775205 -1.811251 2.7382216 3.65919 0.6341095 -1.0733501 1.1572144 5.646442 0.41109586 -0.16542812 -0.64982045 -0.57738984 1.1921722 5.191598 -4.559914 -1.9974774 3.7369812 -2.265496 0.8454539 2.045124 0.23488925 -2.405098 0.4000919 -0.0911497 2.0885797 4.291243 2.8005242 3.0321987 -1.524142 -3.9175262 -0.323014 -0.70660645 -2.0876014 1.002852 -3.1864374 6.264295 2.1751902 -2.1488776 0.17279793 0.20590693 2.1833541 2.0674825 0.13174114 -0.017715886 -0.77031803 5.3670816 2.8716924 -2.592671 -4.062387 1.1795263 -1.5972635 -3.6828496 -0.49178368 2.214773 1.5735481 -1.1992052 -0.22750348 1.8432211 1.1741194 3.5059848 3.2585034 1.7759293 -1.3970128 -1.4306535 0.6391473 1.6306531 1.6152717 0.85231304 -0.8631617 -3.9197211 -1.4057776 0.13426074 1.9157574 -0.14314684 -0.6750748 1.8349648 0.9548873 1.8277025 2.1380396 0.7650829 0.22767955 0.044434622 -0.5084891 1.3698205 1.488061 -1.8244475 -0.19176392 3.7608156 0.6957437 -0.5925348 1.1434822 -2.4766216 2.485408 -5.3345823 0.36805132 -2.5417688 0.2677079 -3.1432154 1.9411708 0.661972 2.8781207 -2.6929245 -1.82709 0.46043465 1.5311903 3.277146 -0.7270528 -0.85832775 -1.5189813 1.088778 0.9120755 -0.08259705 0.12889497 0.2785738 -2.6318786 -0.4270933 -0.20874129 -0.47523928 0.396533 2.623188 0.7160319 -1.5176862 1.1302018 -0.38320917 1.5613219 2.1357262 -3.5813477 1.065793 0.0018221512 0.097928435 -2.9081573 -0.08182053 -1.3633771 1.9366925 -0.12706926 1.5352404 1.7406722 1.6429635 -1.6188399 -2.092536 0.625174 2.0333128 1.7932547 2.3666024 0.9621284 -0.7935182 -1.5326678 -0.32996106 -0.46767524 -1.5867901 -1.5673262 0.3222349 -0.15748769 2.8834717 -1.4466586 1.4914083 0.078490265 1.3136177 -0.82591254 4.5178933 -1.9315829 2.6461582 -1.4555482 0.47182685 -3.3465326 0.5284423 0.16067344 1.8753444 2.6091473	O-carbamoyl-L-serine is a non-proteinogenic L-alpha-amino acid that is the O-carbamoyl derivative of L-serine. It is a non-proteinogenic L-alpha-amino acid and a L-serine derivative. It is a tautomer of an O-carbamoyl-L-serine zwitterion.
44575671	6.112115 4.6458616 -3.1402528 -2.3312364 -5.4803457 -17.496067 -4.2934303 1.7235322 4.2324247 12.985081 13.024596 -11.506544 -3.9136775 15.906345 6.9305506 -4.749316 9.645 -5.1790123 -22.383673 13.453056 -17.00311 -14.570006 -9.437974 -7.4197435 -14.758249 -0.456289 2.3424158 22.420946 -8.272476 -5.767991 -0.56456435 3.4866958 -3.544215 16.379553 15.564914 5.4282184 -3.0695558 9.991504 -9.166152 -2.1326265 -7.3326516 3.7045393 11.90813 1.8536955 -7.7292113 -4.0317035 9.454735 -5.0326257 -3.6546645 15.276691 8.187549 -1.7671632 13.360327 2.675363 4.8210464 11.1111765 -4.5337667 8.914587 -5.5395555 -4.8303404 10.787678 -11.941967 -1.0954539 18.052721 -10.540531 -2.024006 6.777655 5.6202235 7.240089 -4.7196565 -4.5715756 1.5763149 -8.278773 2.207744 2.5987232 -8.369033 -13.409648 16.97022 10.404127 11.563232 -3.1893184 -4.092121 -0.113567844 11.528153 2.624196 -11.099562 2.348156 -1.0250599 19.235567 -5.0188646 3.715072 -2.9787703 -6.422374 5.2017126 -1.0827895 6.457649 10.646539 -1.2605366 -2.2407517 0.5091794 -3.1392474 -4.842823 -13.083846 2.889079 6.152213 6.395583 -13.5878935 -10.508276 -3.0697587 13.039867 -23.201963 1.2624214 4.612989 -3.7013931 7.277886 -5.0279064 0.37464312 5.0704904 5.6329145 17.520668 10.7661915 4.1706533 -10.401964 -10.197631 10.763348 -17.845825 19.346893 5.7173715 -7.652005 13.003992 9.470945 -2.6984146 -12.340544 9.793046 9.780416 1.2269951 13.034961 2.5884345 13.120914 10.303658 -14.738932 0.21741764 1.1619202 3.3447475 15.044141 -9.93501 -11.972863 12.4004545 -7.997434 1.22178 1.3706722 -7.4263783 -3.9521635 -0.58071804 5.179077 1.477152 9.682061 6.9983726 12.926141 -2.6591563 -11.704105 2.4356184 -13.755493 -0.67111295 -11.811893 -2.2989135 18.101002 4.783884 -14.233213 -5.053148 9.1543455 11.853853 4.129505 2.871927 -4.3757205 -1.8690372 12.609159 19.861534 -5.55254 -2.0212092 -2.1788728 14.653225 -8.971322 2.89536 8.43486 4.567633 0.30284294 -1.0933743 8.439819 5.361366 9.33242 13.055139 8.253456 -3.1675649 6.2883554 0.37927592 10.620725 1.3252174 1.6071929 4.665412 0.35593417 -6.076637 14.510991 13.605173 7.3769093 9.90522 2.3604662 1.0976807 5.3455715 12.765679 -1.6075149 -3.2028584 -11.381573 -5.803506 1.7799132 6.676761 1.226785 -5.5607357 -2.6098797 -2.0911963 -1.4151307 -7.9808793 -9.524112 5.583266 -3.4900463 -13.671025 -7.347498 9.344422 3.8554006 10.122748 3.4706008 8.544482 4.699381 1.3492255 3.3996713 3.0080144 12.537506 1.1866041 -7.902793 -11.030267 -5.184059 -0.9795137 -0.6751793 3.5546916 -4.4664974 2.078416 5.02888 -2.2585707 -7.3931494 -7.7036095 4.0148926 6.6847734 0.3572296 3.6944797 -4.0735025 8.102068 5.6517344 -10.284491 0.3836915 4.9497585 -5.658856 0.97713673 -2.7960036 0.06157741 -3.287752 -8.652938 3.423162 0.2550062 7.4809356 1.9827833 -0.95678777 -6.919048 -3.8491116 10.4292345 19.085426 -1.768574 -0.5777026 -5.2722535 5.3510027 -9.154056 -13.430715 -6.126072 -3.00518 8.09997 12.094675 -14.568806 -7.9608073 -5.801811 17.805815 6.576182 11.682466 -7.2419977 24.184431 -4.7256002 -5.5589814 -18.760855 -1.8370212 -0.8850318 8.938857 6.351583	Halistanol sulfonic acid F is a steroid sulfate with anti-HIV activity. It has a role as an anti-HIV-1 agent, an anti-HIV-2 agent and a metabolite. It is a conjugate acid of a halistanol sulfate F(3-).
5460265	4.131087 6.460903 2.0881333 -5.8311124 -1.8567024 -4.5069194 -5.6819615 1.8051271 -9.326255 7.0916257 11.692146 -5.6393933 4.4742184 0.42858568 0.6786859 -4.166144 4.2060747 5.8049903 -9.679438 1.316858 -1.4483292 -1.5491492 0.48960882 -9.340481 -4.228772 5.571278 2.0473626 10.66846 -4.608901 -6.143424 -0.82246125 -6.386588 -3.2240162 4.3955474 12.044023 6.70068 -0.38950604 9.652455 -0.40703788 6.7564106 1.640433 -9.865 -1.3233275 -1.4862847 -8.119828 3.4408765 -0.34502968 1.4420834 -2.9545605 3.5015752 8.324662 5.317273 7.669807 6.5475483 2.5522525 -5.663511 -0.6149741 -0.23493172 0.3086417 -3.808652 0.61190486 -9.073974 -1.3459897 11.535315 3.634563 1.2326608 1.6768643 -1.1074661 5.0631084 -9.413658 4.1111646 -2.1040676 -4.508389 1.1093414 -1.9607155 3.1362054 -2.442151 7.361687 3.840086 1.8812172 -3.85958 -0.1329875 2.3194067 9.9387865 1.8928277 -0.5607482 -1.583318 0.6658541 9.104662 -7.7705555 1.8743348 4.24594 7.4968023 -2.7943966 -2.5412116 -0.86939245 -0.29373774 0.83448035 2.4058185 3.996139 4.0843954 1.3203467 -5.179724 -1.3017023 -8.526484 5.894274 -0.032130197 0.18974978 4.8741837 7.0209246 -4.66167 1.9497563 -10.783351 -4.4117203 -0.9753828 2.202979 -6.151799 6.4172993 6.585191 8.673557 14.109078 0.09600911 3.1526418 0.37231034 7.9114404 -17.527954 8.033699 12.562687 -3.9543986 9.72389 9.966954 -8.160605 -4.2250166 2.2538433 7.350249 -3.7379467 3.8827004 -0.22052555 11.495951 3.7556508 -3.0751152 0.42392445 2.6782417 4.7509785 8.335758 -14.49507 -3.479891 9.448542 -7.1424093 -0.6592632 -1.1517183 -1.55286 -9.788625 1.6481459 -2.4775953 1.5851979 0.6438019 7.8668194 13.388597 -2.7294157 -11.106058 5.8530617 -1.4451551 -5.507032 9.125354 0.13629055 1.5448731 9.955935 -3.8671203 6.1746373 0.7543306 6.7370725 -0.7360219 3.6860433 -0.083198994 2.039712 10.865866 2.7223783 -6.504051 -6.0490513 1.2598422 2.8873897 -3.8645518 0.4102106 7.1961393 2.0380409 -3.9551556 -0.99849546 4.15562 7.287116 1.9552369 11.165525 0.1735598 -1.3648074 1.3199092 5.242304 5.6453195 4.6341925 5.583971 2.2081454 -1.596498 1.591443 2.534274 0.6794318 2.8743234 -5.3310795 1.0031447 -3.824304 2.6338317 -1.7484977 -4.7620397 2.2480571 6.7708 -9.446409 4.2770257 -4.5180206 -0.025502205 -7.3191557 5.820606 -3.8404953 -3.7789931 9.3056345 -6.284853 3.974007 -16.155663 4.6710477 -6.7655907 -2.0503142 -5.2181716 4.7031612 4.290256 1.5025244 -1.6537204 -5.2499866 3.0202532 0.4258797 10.4564705 -3.2068844 -6.866098 -4.76776 -1.7371128 -1.3502736 1.6824564 -2.2374694 0.27053434 4.2125463 -1.2684256 1.1130778 -4.2400723 11.705431 8.766607 1.1192611 -1.4893293 2.1019309 4.038125 -5.0217633 9.6268425 -3.2164526 -8.322619 -6.154589 4.978236 -4.775642 -3.417086 -4.018147 2.4979198 2.4870796 5.4960113 -4.599682 8.593127 -2.485628 -5.387771 -1.9407182 1.3407373 3.430919 -2.2185032 11.849122 -0.089571804 1.4510676 6.8524303 -5.0326633 -7.0640197 5.462599 -4.0732713 0.64114594 7.464857 7.674007 1.9219993 -5.0762405 6.3690276 7.1980643 6.1600165 2.4427247 4.964585 -1.0412476 4.140923 -1.7451714 2.7607317 1.2267319 1.4572765 2.000794	Arachidonate is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidonic acid. It has a role as a human metabolite. It is an icosanoid anion, an icosatetraenoate and a long-chain fatty acid anion. It derives from an 11-HPETE(1-). It is a conjugate base of an arachidonic acid.
145944453	0.9759941 3.3033826 -3.8551793 -6.008622 -4.880343 -1.9722594 -4.448924 4.148739 -0.64322275 3.623083 8.795748 -7.839504 2.3088365 9.951673 4.0645027 -5.819226 9.786926 -0.57407117 -15.364108 -2.7382035 -1.5608513 -10.270872 -2.6350775 -6.232433 -4.0880847 0.5031258 2.4747612 15.996881 -4.021482 -5.938319 -1.507476 -2.3388267 4.700793 4.3501563 8.204958 7.3119917 -0.38586107 4.076919 -0.71920896 -0.8855392 2.0620806 -4.1998024 1.4064043 -11.161918 -4.0793557 2.1153443 3.780235 -2.499885 1.5815142 5.4723887 5.2162943 -3.3469772 9.213803 8.983571 3.3250933 3.443506 -6.774899 -3.198926 -3.3434973 -3.0199847 4.5840545 -5.105853 -1.0060316 8.657907 -3.4569218 0.6277748 5.0231347 4.6403365 3.9948642 -0.53798276 3.7959952 1.1699201 -8.551852 -1.4357827 -1.4709581 -2.1845844 -4.4826827 7.792213 9.27584 4.124771 -3.0967164 -3.6710672 -1.8815168 3.3413124 1.1020398 -1.0878501 -0.38851774 -2.3362207 8.816094 -3.1935058 -1.3872867 1.3211406 5.9068413 -1.306578 -0.6720341 4.497844 3.4618492 2.943699 -1.8005308 -0.6743329 4.004722 -8.544783 -10.24896 -4.6011686 -0.39091077 4.2676506 -0.09158648 -2.0963922 4.6764083 0.4975577 -4.4932795 2.3582575 -7.27876 -3.6270647 1.7068282 -4.9173036 -1.8516927 0.22323501 4.319753 12.429759 8.279784 0.18704826 1.5551776 -0.047040336 5.3150277 -13.662316 9.2651205 3.983316 -3.2429364 6.2017355 5.398463 -2.0907867 -10.974605 5.1632714 12.273621 2.1267679 0.3472761 0.5261899 14.2599745 10.333917 -5.4443765 -2.5430195 -4.6723347 6.789277 6.0883627 -17.219807 -4.596226 4.228731 -10.440143 -1.4130646 -0.42809176 -1.3534256 -17.869846 3.7936077 1.8760539 -1.7690985 8.1055 7.7605658 8.283071 -7.3424096 -10.232131 4.6635637 -2.1599998 -8.020009 4.8776608 -1.7648896 6.9716387 9.784722 -6.1370893 -1.2338828 0.9449978 8.181946 2.777804 -0.4599412 -4.9911566 -3.2641664 7.106262 5.4963484 -3.1996095 -2.829797 1.5148869 -0.88982815 -9.223159 -4.0468 5.8587775 -0.3117871 -7.9509697 4.2552767 2.5330446 2.6815174 3.9267628 9.338745 1.9384944 -0.9127346 -0.59461015 -0.09262765 5.3601665 -3.7978 1.2746767 2.0329785 -0.2619969 -3.7308717 4.578194 6.4706526 -2.226127 -0.995383 2.7708383 -3.348052 5.408604 0.67610747 -5.839433 6.422935 1.6651337 -7.9289794 4.542246 -4.4242544 3.2643707 0.14576174 4.3407097 -0.98730534 1.446351 0.2680249 -8.119459 4.2939434 -9.704979 1.6472242 2.6081529 -3.6269448 2.1565754 -1.0526655 3.2201433 4.1992025 0.3925613 -4.231564 1.5625561 -0.82662976 3.005823 -4.002133 -2.2837493 -5.357686 -0.8541902 -1.467682 -3.8646178 -1.3695712 -0.66073525 1.3606704 2.236786 3.1368906 -3.763346 3.5955338 1.8155369 1.7189162 1.2531617 0.38209277 -1.0091858 -3.2678435 7.1659527 -5.925509 -0.22153139 -5.6780562 -0.737728 -8.926111 -3.411776 2.6512141 -3.970677 4.5842733 2.8405333 2.2070267 3.6405857 0.40922707 0.46328714 -3.2251992 4.8830786 8.42821 5.243215 2.358922 2.8772225 6.0830493 1.7955964 -1.4565523 -13.821806 2.3378432 -7.6974845 3.0517607 6.2552967 -3.6807656 -2.0990849 -0.012471929 10.566596 4.541541 6.5760326 3.4245253 8.739392 0.10356587 0.56168073 -6.707063 3.549442 3.8519092 2.2952445 2.8703797	Ilicicolin A epoxide(1-) is i have included the stereoconfiguration seen in fig. 2 of pmid:30952781 even though I cannot find direct evidence for it. I think it is based on compound 10. Please update the structure according to the evidence you trust.
25246295	9.044428 7.5645437 2.5064762 -11.441541 -9.121307 -11.41587 -11.090189 2.4653647 -10.633627 14.071062 20.635271 -7.3634267 13.718732 3.871888 7.448236 -11.961207 9.975342 -0.21260266 -17.604761 0.91581917 1.0994885 -9.106451 -5.646454 -12.706805 -11.748781 -0.83785653 13.616719 24.041372 -6.0719066 -12.9046 -4.862326 -0.18869188 -2.9436421 3.7724922 19.554193 8.170213 4.74625 0.9284191 6.414551 3.8398314 7.987631 -1.1568673 0.7421546 -5.5487537 -2.655721 7.923451 -2.1354814 -1.6807184 -1.8961471 -3.0459979 12.930774 1.3747294 2.9362972 8.026357 2.8499289 -1.2288454 -6.2710958 0.74156153 2.4354706 -7.894903 8.768888 -2.3933883 -1.6155208 11.044619 -5.158125 6.773801 5.6497383 -0.5856785 10.361417 -9.638881 13.7318945 2.326111 -19.262663 -1.1555595 -7.493686 -2.0749972 -15.701648 7.2522407 6.4621 4.6928396 -7.491576 0.21940634 -2.4112692 13.828993 2.3382545 -2.634034 -8.158593 -6.3561773 7.6752906 -1.3329601 0.903164 2.580485 10.27718 5.038603 -3.0914662 0.1087191 3.5161765 -2.404131 -3.2678893 -1.4436666 8.766732 -4.836313 -7.6175265 -3.507905 -5.174176 7.663229 -3.7591677 -1.9876527 6.4704056 4.852732 -2.2492309 2.9078023 -17.407877 -10.035376 -0.91599 -5.9200344 -7.4819336 11.839991 7.5218263 15.237034 12.448417 -4.0309997 17.579557 2.6204863 6.805268 -19.21124 11.951891 10.28086 -3.3505428 9.933753 4.273182 -3.0032227 -14.521016 8.607174 9.086904 -5.426484 -2.430677 -1.4312395 22.602781 12.506718 -2.7089074 0.063926294 1.61052 9.057406 9.998479 -30.071249 -7.3093305 6.7901673 -8.272002 -4.5112014 -10.175012 -0.6854216 -14.342871 8.307171 10.953228 -7.8818555 -2.7147841 11.748999 18.010931 -6.485443 -15.37575 10.9816675 3.2556937 -10.020368 6.794124 1.0047688 2.580019 17.393759 -10.101164 0.9707266 0.31050852 19.116438 -2.7039287 9.4666395 -7.6101117 0.46869457 14.498584 10.08386 -2.8352432 -5.3523793 4.563354 -0.99855125 -14.228622 -3.0057914 2.3591447 1.8216375 -14.782285 1.6804513 -2.7904098 0.56705594 6.398383 14.193733 8.257761 -5.39279 8.905597 9.197814 16.58788 -4.403898 8.928643 7.146669 4.794834 4.0398664 0.87296385 4.643636 -4.5180144 -5.625242 6.5470433 -8.946791 9.038332 -4.168979 -4.448862 6.2690268 7.690665 -7.239189 9.096982 -3.9430919 4.0549955 -7.6638713 5.7351837 1.3184057 1.7611952 13.623602 -10.2321205 3.240221 -11.345672 10.434467 -4.4786386 3.1387303 0.85518295 8.740595 1.5045228 6.8229814 -0.58599555 -7.5002103 3.114811 -4.9409885 -2.6880858 -11.445226 -9.40834 -14.654843 -4.0732117 4.1272144 0.40739694 -7.3137507 -3.0882227 9.410285 -5.201931 2.659099 -6.9600797 9.571803 4.314603 3.6885355 0.7157051 1.9852415 0.83347917 -6.1938987 7.700641 -0.09157466 -4.7041783 -6.1531835 0.79175663 -10.811005 -7.9683747 -2.9613585 -4.672953 11.484106 11.542533 5.501222 8.190367 -3.8552551 -6.891706 -5.862497 4.5711985 7.3903875 -6.5500197 7.2617197 -0.1877946 9.945251 4.634171 -0.755823 -16.691433 18.906878 -6.8019166 -1.2664021 3.4856453 2.8112366 -0.61507225 1.5111717 8.753166 11.07887 11.059004 6.1291523 0.9245546 2.2167766 -4.2202487 -4.9935317 -1.257322 6.250183 7.1131086 3.4974666	4,4'-diaponeurosporenoate is a monocarboxylic acid anion that is the conjugate base of 4,4'-diaponeurosporenoic acid, obtained by deprotonation of the carboxy group. Major structure at pH 7.3. It is a conjugate base of a 4,4'-diaponeurosporenoic acid.
11215	1.0190972 -1.0444964 -0.14622286 -1.2506748 -2.9758527 0.23055261 0.29222393 -0.009477643 -1.37412 1.4611031 2.764218 -1.6127446 1.1691799 2.3079088 -0.29556736 -1.3605487 2.7361107 -0.6198001 -3.5525334 0.34285933 -2.9691863 -1.3918293 0.37678933 -2.6468496 -3.3905547 -1.1196928 0.9643691 4.6222606 -1.7544641 -1.325613 1.2861192 -0.10670091 -0.53522 4.2590795 2.7735856 2.283933 1.7895479 0.22618806 -1.2189004 1.3145114 0.1703708 -0.10519189 -1.3012943 -2.97243 -1.1589427 -0.6837103 2.662181 -1.0465328 1.260086 1.6828711 2.478585 0.5262383 1.3037966 0.90185773 1.2170539 2.2839956 1.940324 -0.7864321 -0.52493584 -2.1480272 1.4409797 -3.492333 2.0346186 4.96161 0.6934804 -1.2944403 2.378242 0.6630574 0.68935233 0.34700125 -1.4485574 1.5875976 -3.9791121 1.1534458 0.4681624 0.36759943 -2.011226 0.7701312 2.0157447 1.0210955 -0.383817 1.9537599 0.07695703 2.6279602 0.8006367 -1.8832011 1.4044971 -0.029620804 4.1813545 -0.7423904 -1.3533813 -0.92461693 0.96520215 1.0003576 0.11319366 3.0780969 1.4692514 3.2040632 1.6983628 1.49668 0.86364686 -0.2032133 1.4575063 0.6920184 -1.6599232 0.35032183 -1.8921242 1.2434089 0.4294167 3.346292 -2.395024 -2.6497898 -3.9093437 -1.7703332 -1.645031 0.62729543 -0.15500443 0.92173123 0.3892963 1.7230507 0.83141375 0.045342974 0.9221063 0.43418556 -0.3762197 -3.1071367 2.8423183 2.3173957 0.4560836 3.2627306 2.8160903 -1.8928124 -3.1189373 0.80240047 -0.11467698 0.23799552 -0.68134093 2.7806516 3.3011894 0.82872903 -3.5856357 -1.3024448 -0.5589466 0.77576005 2.422859 -5.7005196 -1.5210769 1.3115674 -2.3660626 0.481768 -1.480952 -2.0368001 -4.264655 3.3167183 0.11472597 -0.8272789 -1.6221718 2.2674642 2.346642 -1.113282 -0.15505436 0.8431801 -1.4095614 -2.6351278 -0.97205627 1.6676855 1.9660735 3.2665637 -1.9213549 -0.6943743 1.6359013 4.5405874 -0.78275526 0.9294639 -0.3885602 -2.1676366 3.194762 3.35315 -2.4648035 -1.4440975 1.950955 -0.54909766 -0.17983162 1.0932238 1.0004573 -0.45258817 -1.6565306 2.0091827 0.57133406 1.4927678 -0.10933533 1.3940811 0.31825328 -2.0578377 3.465559 0.048685968 -0.057112187 -1.073445 1.0924644 1.5056087 0.26613158 0.40874487 0.5979373 0.9326522 -2.2786825 0.6293485 -0.07110562 -0.7885659 1.1877924 -0.3610152 1.265893 -0.21237001 -0.49439368 0.5353161 -0.07308003 2.0976653 -0.7441524 1.9717295 1.2527249 1.3175148 0.5513438 -0.98745155 -0.8324564 0.14040634 -3.2847247 -0.54294056 -0.19834104 1.0812829 0.21380591 0.6938107 2.091737 2.6258368 -0.6239311 -1.489164 1.7837671 0.22142205 0.74582976 -0.24679302 0.6802749 -1.312033 0.085171744 2.7688692 2.4312608 -0.7415788 0.72901714 1.4651951 0.5028048 -0.45866528 -1.5583094 -0.05531548 0.8211131 2.3386834 1.988107 0.25211728 -1.1560028 -0.50226045 0.027963094 -0.17507371 0.40685385 1.1486144 -0.13273144 1.6380427 -2.424704 -1.4070891 0.6061795 0.88326514 1.5897367 -0.090372324 2.0199215 -0.6204879 1.0503134 -2.5636148 0.32041544 0.64124715 1.7209152 -1.6813726 -0.5503378 1.7342983 0.64293814 -0.67069083 -3.3297641 0.62277037 -3.6255012 1.753235 2.6176887 0.6046125 -1.6064324 -0.82220817 1.7568307 1.6198428 2.8471553 1.298269 4.136488 -2.8209968 -1.3563585 -4.476367 -1.2978053 3.1177025 0.0043918192 0.2514946	2,3,3-trimethylpentane is a branched alkane that is pentane carrying one methyl group at positions 2, and two methyl groups at position 3. It has a role as a human metabolite, a bacterial metabolite and a mammalian metabolite. It is an alkane and a volatile organic compound.
5591	2.2615876 6.5471106 -5.976389 -2.7039652 -2.4858286 -2.5545077 -4.4424706 3.5007596 0.5407489 0.52935755 6.244576 -9.195494 2.3771856 16.248531 3.614826 -1.7429556 9.279014 1.9869665 -12.208694 2.7468317 -3.5395322 -6.6499233 -1.6405432 -6.4570823 -1.9419824 0.13565575 -1.2473938 13.860972 -4.735088 -5.663663 0.31848627 -1.8444266 5.2013297 7.445507 4.1095743 6.000132 -0.18529806 3.368428 -1.9878186 -2.2696257 -0.8714206 2.0898159 4.0949464 -11.445062 -1.3619995 -4.055309 7.418974 -2.7342098 3.025214 4.3171706 6.1032577 -2.8776917 4.444063 7.1630425 -2.3719301 1.9910059 -3.820665 -5.1466103 -3.1504369 -0.5643663 -0.028162621 -2.1514642 -3.9056668 6.738631 -1.696826 -1.31781 1.2235636 5.4855022 0.30379984 1.1091188 0.5368023 0.97280514 -4.1079907 -3.1337957 0.4046759 -5.582455 -5.690829 12.150987 10.930893 9.885084 2.577259 -5.912377 1.9920698 4.902616 -0.8824553 -2.192192 1.7813867 -3.6826906 12.6002 -6.0803466 -2.586049 -4.7195106 -0.45438132 -0.51317084 -1.5221276 6.3497887 1.706371 2.6623428 -5.1879854 -0.06774237 -1.0812602 -12.557554 -9.908814 -3.1048877 6.2570286 3.4394822 1.3428754 -8.288339 0.8475311 3.8192298 -4.5318627 -1.6467403 -6.0554314 -3.9444227 7.5683904 -4.301432 3.980825 -2.7948325 2.4315815 8.930323 4.0966177 -0.08461431 -7.839521 -3.7955465 11.539131 -13.378461 11.724847 2.8155818 0.06490384 7.3262486 6.3197684 -1.3917489 -10.994812 2.8151498 12.500337 4.8584847 0.35132104 -0.1461893 6.045193 10.323413 -5.0048723 -2.321194 -3.6443596 6.1725388 8.975478 -7.666052 -4.026871 4.9816823 -7.094878 0.3359112 4.860895 -2.9088578 -18.432692 2.1661897 -1.4463593 -2.3677068 7.325592 3.6269 3.4224288 -10.018799 -3.5393145 2.141258 -7.7522984 -5.121763 4.008832 -3.043264 11.403939 8.974592 -4.4135013 -5.3058176 -1.0936508 3.9304893 7.128791 -2.1524773 -0.9927355 -4.8976717 3.1522067 3.59297 -4.613347 3.7733223 4.027299 -0.17011431 -8.60211 -4.962044 4.8764734 -3.2237692 -7.7018805 6.5949335 1.1628982 1.3750538 9.7835455 2.81064 1.2759812 -3.0143735 -3.764395 -2.3138514 3.2566943 -3.5758898 -0.4781212 -0.6226169 -0.60438454 -7.798673 3.4178944 6.0222874 -0.16673139 2.2696025 0.74992347 -4.900051 5.5737085 3.0456748 -1.9115915 7.032227 3.4831839 -1.6834362 6.027916 0.1634608 0.21659465 3.005332 0.09320402 -1.1282536 5.020277 -11.505868 -8.914815 -1.9562988 -9.604321 -4.359091 8.939714 -5.188182 1.5892818 -5.438159 4.0349603 9.773798 4.222404 -4.602908 -1.3820446 0.71657383 0.09074998 0.072052866 1.1456461 -3.4328501 1.2786348 -6.4032145 -5.778606 0.41369724 -2.5327778 -3.3986168 5.400461 3.2841535 -3.534917 1.2741306 2.9181933 6.1786404 3.0673018 -1.7143692 -5.473183 1.4728583 6.0114 -6.505166 0.9663884 -8.486378 -1.82464 -4.833662 -7.168434 3.7648754 -9.204014 -0.25565934 -0.91837066 0.45226246 1.3869736 4.641121 3.7452464 -3.0282526 1.8177509 11.0718155 9.5123825 -5.9708347 3.8451357 7.7124696 -1.3043948 -4.158509 -14.090853 -9.085373 -9.7967005 7.3357663 6.219819 -5.7723527 0.077934936 1.4415101 9.695344 0.28338912 2.6005368 0.96386826 12.221449 -2.5702767 1.2221605 -8.924185 3.676911 -0.22086744 -0.3465353 4.9151998	Troglitazone is a member of chromanes and a thiazolidinone. It has a role as a hypoglycemic agent, an antioxidant, a vasodilator agent, an anticonvulsant, an anticoagulant, a platelet aggregation inhibitor and an antineoplastic agent.
53262383	1.3149467 7.431798 4.595731 -2.1132562 -0.800615 -14.148782 0.553131 2.6778574 6.103286 2.9738955 3.3883104 -4.3366566 -5.13882 3.8859346 0.88037616 -3.3373704 0.959569 -3.2329543 -14.181751 6.7281876 -7.4438634 -9.839784 -7.833038 -4.570361 -7.5751505 2.2090228 1.1062814 4.1579604 -0.83663493 -4.883425 -0.8165181 -3.171114 1.259322 5.1964235 10.957936 1.6179708 -1.6431826 6.9553795 0.1833738 2.1110895 -7.8815436 0.65536463 -1.9802008 -1.3296466 -3.6655924 2.1068819 1.6820349 2.5125709 -2.325799 8.221867 8.7677765 -1.7468004 6.105237 1.714202 9.906303 -1.1366516 -0.7287519 2.7365878 -4.456238 -2.0675492 2.2591228 -4.934942 1.6157591 3.7549033 -2.3033192 1.4250319 3.6378329 1.0965014 1.7717425 -4.7140117 1.2862625 4.8213363 -6.8600535 1.6609583 -1.9224844 -2.6420076 -10.154618 5.3234525 -1.2057034 2.144557 -4.7335 -6.639862 -3.6514094 -0.18994606 1.8406177 -1.8584096 6.3773837 5.1839294 4.944711 -0.8231419 -1.4489698 -0.6928784 0.11629138 0.36152124 -3.25401 -0.3457293 7.1479473 0.68430626 0.49477988 -1.0531456 7.074651 1.2841613 -7.801046 -2.163526 0.4672437 -0.18007754 -0.06791125 -0.37062645 2.3860393 3.5473015 -5.25504 -0.13275772 0.95147395 -0.3515643 10.176726 -2.9719076 -2.1877337 -0.1306461 6.8466244 3.7596724 8.850838 0.18802771 -10.943794 -1.8208777 2.972747 -11.679834 10.581934 8.213739 -5.242028 5.031137 2.0124497 2.00443 -7.549667 8.183285 12.996714 3.0519392 5.6650877 -1.9920027 11.335416 5.9879203 -3.4063594 -0.18885565 1.3458009 4.5028844 14.604114 -6.5015597 -2.5368629 11.268538 -6.414175 1.8853992 6.400658 3.0244331 -8.337731 -0.6843215 0.87592715 4.9061685 11.00582 7.1073995 10.880953 -2.3954809 -10.483336 2.3869188 -5.427766 -3.3311152 3.6233974 -5.1405535 15.776595 3.966382 -7.9367895 1.4286989 5.113828 7.753682 4.716227 -2.6893165 -1.5944552 -1.2476828 10.028485 7.1899247 1.4201789 -3.6743798 -3.7133262 1.4493312 -6.601369 -0.26223126 0.91642064 -2.2074046 2.041624 -3.5649374 3.0102396 0.7346777 5.200017 7.0848227 1.9212307 2.4040976 -3.274707 3.558233 2.7097826 1.0764529 -1.42355 -0.560501 -4.4104147 -0.92131495 5.284114 9.269564 3.586149 0.41910914 -0.5304821 1.2784193 2.7784555 6.5832047 0.39018983 -2.7238147 -5.2350864 -1.7988583 -2.9966438 3.064422 -2.0820663 1.0902294 6.583364 -1.8799043 -2.42755 -1.4657152 -2.161802 5.8396373 -4.814151 -6.6821465 -4.468817 0.8879217 0.09056352 1.8772624 -0.020185098 4.010658 -0.098326 0.8306331 -0.17463529 -1.4967324 8.684988 -1.9335451 -6.1730075 -2.5964866 0.6195433 -1.1950748 -1.2884206 -3.3185806 7.8247757 0.79124105 -0.66197443 -1.54775 -0.62025607 -0.4613657 3.469623 2.218699 -2.3314598 2.6277535 2.9853506 4.40615 0.8290984 -9.71685 -2.5765898 1.5505989 -1.8387146 -3.2327077 3.1088896 -0.8483311 2.8000658 -2.210317 3.084802 1.4118493 5.358123 -2.8985772 0.02260977 2.5456948 3.5812953 -0.15693867 11.055104 9.482608 1.3427131 -7.2290297 2.0387971 3.441525 2.1753113 -4.063065 -2.9918668 -0.98701227 7.1819234 -5.193769 -1.7637067 -3.5439808 5.741352 1.3822168 6.467429 -1.6613708 9.543073 -3.8012252 2.6303499 -7.4067802 -3.8494344 -0.31385222 6.4317517 3.6589203	2-O-(alpha-D-glucopyranosyl)-3-O-phosphonato-D-glycerate(3-) is an organophosphate oxoanion obtained by removal of the protons from the carboxy and phosphate groups of 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid.
5249877	1.7912536 5.2974906 -1.9781182 -1.2637963 -3.1466544 -2.3294253 -4.9540706 1.3367196 -1.9215928 1.7895067 5.5096908 -3.2571585 1.0136971 7.3694377 1.8647534 0.07492539 6.1826286 2.77954 -7.8239017 3.1057107 -5.1143875 -2.2396681 -0.43907985 -5.9460382 -3.795486 -0.7022799 -0.10947138 8.999411 -3.2253199 -2.225295 0.9336286 -2.037332 2.3384857 6.2527347 3.0375533 4.7909355 3.2397866 1.8580691 -3.3314223 0.34670168 -2.0658739 0.56556165 0.22286384 -5.4810004 -0.48211938 -2.554827 5.715658 -1.878263 -0.1754815 3.5660753 5.389602 0.3806811 3.9668188 1.6120803 0.3633101 1.9547254 0.13142258 -1.9148955 -2.449627 -1.2660872 0.6795229 -3.2408504 0.47592145 4.957301 1.2292439 -1.4098706 2.367137 0.6344181 0.3356918 2.1827276 -0.10914884 3.5923235 -2.3206213 1.0656393 1.2360448 -1.1658399 -4.1639338 5.6323175 7.4233685 6.5612526 0.12957591 -1.4539405 1.9940695 4.2362375 0.32735422 -4.5443873 2.7822785 -0.9080211 10.704204 -2.704175 -1.206333 -4.299239 0.24333933 0.8312355 0.2623027 6.177539 0.27027577 1.4834393 -1.2502007 1.0953023 0.5686719 -4.198975 -3.6437447 -3.0088158 2.3223765 -0.0590519 -2.6789188 -0.9142732 0.92849374 4.6886053 -3.3834178 -5.6329465 -5.2221956 -1.4763232 4.188522 -1.2467067 -0.15193494 -0.30401853 1.8474381 4.315714 2.351101 -0.08551507 -4.6580544 -1.6925168 5.271935 -7.831544 6.9270363 5.5112205 -0.061146274 6.488984 5.1526093 -1.8666756 -7.0368295 1.6403673 5.9109025 1.7982919 -0.35476252 1.2292956 3.9056504 3.9665134 -5.811608 -3.390481 -0.27713493 4.8421874 6.553972 -7.6240354 -2.1747794 4.0963783 -4.5856743 2.1872451 2.4929314 -2.6054902 -11.66919 2.6623662 -0.9915615 -0.56764185 3.6840792 2.366422 3.0326538 -4.2874537 -1.3363893 1.5640532 -6.1246643 -4.141447 2.0000575 -0.8569128 6.3829784 4.5557303 -2.8341706 -2.7559192 -0.17179254 3.2826462 2.885308 -2.4353485 1.1646913 -2.483574 3.759574 5.0723414 -4.0104103 0.17694366 4.7340775 -1.5857902 -4.1324987 -0.9654562 3.3934624 -2.231614 -3.1817634 4.1349497 1.1014733 2.5435379 3.3938506 2.8688676 1.0981829 -2.276763 -1.2514564 1.3240541 2.2391331 -2.8237948 -0.301715 0.5191026 0.75466806 -4.867993 3.5020792 2.881216 -0.1944962 1.6660184 -1.5530219 -2.5942593 3.134632 2.0086212 1.6092584 3.9882038 1.4184712 0.0920736 3.2298398 1.4362987 -1.1571972 1.6261835 1.1467482 -0.17803606 5.1145153 -5.476487 -3.2137482 -1.491875 -8.785504 -2.9042592 3.31212 -1.1493378 0.20330413 -0.9879818 1.5681345 5.6771946 2.6987228 -2.1850643 1.1261339 -0.91200954 1.7275901 1.238191 0.9419702 -2.7967641 1.2138453 -3.0331333 -0.44253916 -1.6930174 1.3944124 -0.1294755 2.0145528 1.7099007 -2.0869865 3.342598 2.9287176 7.4525433 4.9173346 0.864663 -5.0311804 -1.2101643 3.0358827 -5.4443655 1.2347747 -1.6941614 -0.5293679 0.11010822 -4.2269316 -1.417678 -5.0933576 -1.8870373 -0.07176447 -0.36874333 3.9038572 1.8764887 3.0432127 -2.811632 -1.2737484 5.795279 7.768134 -3.1330397 0.12948032 1.9691871 -0.71425754 -2.3834794 -8.530977 -4.9618587 -7.4179187 3.8419394 6.773529 -3.352555 -1.4112263 -0.019870058 6.2164135 1.4973596 2.8544056 1.3201349 9.517264 -5.27911 1.0163624 -6.55253 0.6870303 1.2637713 0.94467497 2.9719188	Carteolol(1+) is the ammonium ion resulting from the protonation of the side-chain amino group of carteolol. It is a conjugate acid of a carteolol.
6228	-1.2706745 0.8224789 -2.1453278 0.46831992 -0.96291065 0.10912802 0.54455465 1.0026807 -2.0535517 1.6437644 1.6905822 -1.0843498 0.53879106 1.0030738 1.539138 -0.88931644 0.983793 -0.68137276 -3.080831 1.2642766 -0.88561726 -1.0438524 -0.6407888 -0.51750046 -1.0064058 0.39996427 -0.10600094 1.0946364 1.0393581 -3.59302 0.7110998 0.21986964 -1.3241334 2.6025758 3.3024814 1.3229638 -0.605917 1.6514156 0.7434324 -0.26438123 -0.013410203 -0.039334297 0.29653627 -1.1277456 -0.54598814 1.1298478 0.8796193 -1.3295382 0.34436584 0.6866101 1.1411545 -1.5042672 1.5797064 -0.032541588 0.6664715 0.61612356 -0.20040777 -0.8523758 -0.5525242 -0.31709936 -1.2738444 1.0455545 0.98361844 2.5312278 -2.4615672 1.3825992 0.6082815 -0.43423307 -0.037175305 -1.5762872 -0.21728885 0.52117074 -1.4191465 0.46590775 -0.5351418 0.18915716 -0.42021963 0.4231644 1.3792634 1.5634654 -0.92033577 -0.18197651 0.01467108 1.2332406 1.3279667 -0.16395673 0.6476665 -0.32488298 0.3874911 -0.36486518 -0.48884296 0.79839456 -0.35272893 -0.080422595 -0.43904656 0.089301735 -0.3428391 -0.5477642 1.373675 -1.0166925 0.13578996 -1.5980253 0.3153873 0.06117022 -0.4945952 0.802693 -0.13546818 -0.71091914 -0.3424798 -0.23660405 -2.4834456 -0.1640117 -2.3518307 -1.6380451 -0.14648347 0.14497948 -0.015352771 2.1411152 -0.8933016 0.9794646 0.99254376 0.38650274 0.5144793 0.48303002 0.646914 -2.8748891 2.2206485 1.4001552 -0.20974702 0.658806 2.3894694 -0.6129394 -2.7202976 1.4922215 0.16867694 -0.014750734 0.7170678 -1.1545265 1.4152552 0.17511883 -0.65783614 0.40979666 -0.46150988 0.22347209 0.57356924 -0.7200656 0.15071669 0.90219843 -1.1725456 -0.27210894 0.55725414 -1.1204851 -2.1579604 0.9554566 0.1731252 -1.7116824 0.12497805 -0.8275202 1.1615684 -1.3265562 -0.8450788 1.0313507 -1.4137733 0.56137407 0.44347957 -0.79378647 1.7677636 2.7571814 -0.70225614 0.8704599 0.62648666 1.1992435 0.6186907 1.5409412 0.59616184 -1.1306964 0.9494791 0.77583057 -1.5815132 -0.5746056 0.62465096 -0.37010032 -1.0676768 0.34031692 0.2754534 -0.82904947 -1.6183082 1.2682524 -0.8462053 -0.36079875 1.5733372 0.90332603 1.154839 0.3019379 1.2186023 -0.32401037 0.78037983 -0.022460017 0.5190487 1.5777961 0.9764072 -0.3918978 0.65328085 -0.4597601 0.2892185 0.23449786 0.36407828 0.6368141 -0.12690337 0.49952266 -0.09017743 1.3751515 2.0982497 -0.6520459 1.6819718 -0.18147586 0.48786935 1.2171788 -0.24930218 0.32663423 -0.6505542 -0.3214497 -0.58252573 0.4166782 -0.3071168 0.15620354 0.0069859624 -0.35824332 -1.038785 0.29442418 0.5708627 0.8756614 -0.4073955 0.017126746 0.61968297 0.95800006 -1.489709 -1.1412429 -0.27704802 -0.5473235 -0.6068402 0.24728689 0.39155936 -0.010363564 -1.8135153 0.19102944 -0.28708583 0.84082043 -1.4391197 0.6028909 1.028076 -0.6763152 1.2060671 1.7764099 0.5655256 -0.22489867 1.1420429 -1.1086895 0.35866725 -0.35898662 0.47608283 0.49669266 -0.8740429 -0.7530954 -0.7285042 0.9801413 1.786767 -0.15286298 1.5037913 1.8714943 -1.2584451 -0.5920626 0.33175883 0.977303 0.7790475 -1.8482206 -0.10211475 1.2910372 0.82807934 -1.7064617 -2.8821793 -0.1961333 -1.0514 1.6237521 0.48613298 -0.35199833 1.0944004 -0.27867568 0.77132756 1.4416978 0.50358474 -0.97010344 0.90938795 -0.3691929 -0.5089666 -1.3097999 0.44765693 1.319277 1.2030156 -0.39431733	N,N-dimethylformamide is a member of the class of formamides that is formamide in which the amino hydrogens are replaced by methyl groups. It has a role as a polar aprotic solvent and a hepatotoxic agent. It is a volatile organic compound and a member of formamides. It derives from a formamide.
71306344	0.99747676 9.938494 1.477499 -2.8773093 -1.7756481 -22.76325 -3.1848543 -0.45883372 10.700782 7.681529 4.8849688 -8.987416 -9.088614 12.8039 6.273278 -0.9509498 11.374561 -8.415649 -25.09375 14.976239 -10.580301 -17.11336 -14.373371 -8.615284 -11.1399765 4.1092453 2.3757715 16.221056 0.7518031 -7.5936847 3.3670588 1.0748613 4.5062904 12.147929 19.450958 0.8840414 -3.977092 11.495254 1.2150394 0.4159962 -14.47854 6.6974573 5.597037 -1.2114162 -1.1454083 -3.626292 3.5880337 2.3658373 -3.0842323 21.218714 10.465078 -5.039495 11.125402 1.3374306 14.217507 5.3313584 -4.917783 11.286722 -4.823495 -0.88199395 5.5608277 -8.893692 -2.3308196 9.550576 -8.213456 -0.10303651 4.8809824 5.5690413 1.0952895 -7.1352005 -1.6054671 7.0718327 -11.015585 2.3587868 2.041587 -11.281681 -19.373394 17.265764 5.169239 7.5097513 -9.448248 -10.040375 -5.6456633 7.5136914 7.119786 -8.721699 8.492824 -1.0246235 16.198738 -7.0862594 1.4429407 -4.591443 -4.3797092 6.3413534 -2.9329224 -1.6297666 6.0655107 2.6407447 -4.2260976 -4.545612 8.297028 -9.419964 -18.698105 0.028087884 13.51578 6.1592236 -7.621225 -7.2455196 -2.5948038 10.127958 -11.485977 4.70381 6.3444448 -2.2958183 18.466354 -14.482495 -1.9286232 6.09043 12.543673 12.885501 9.412846 4.4752183 -12.012251 -6.382602 13.578457 -24.425201 21.769363 11.310244 -14.644986 11.7203455 2.4185495 5.64643 -19.01047 15.15125 25.489012 7.9610586 7.387419 -1.6999415 19.379856 17.29521 -11.126633 -0.5710441 4.0649905 7.8315115 20.802525 -11.821689 -10.607441 16.502031 -14.258824 3.7687612 7.572459 0.6020435 -13.394345 4.357266 2.9198647 4.0067096 20.213242 9.024983 19.964489 -9.219031 -21.781992 1.5361108 -12.438301 -3.586877 -0.6056413 -5.617209 31.59071 9.3105755 -12.676105 -2.857241 4.989237 9.861679 10.243298 -1.3930793 -3.7569387 -2.2260816 11.137814 15.79753 -6.4035583 1.6591854 -7.32014 5.2067475 -16.062912 -0.87525994 5.7037606 -3.7557678 -0.41358975 -7.5182333 2.45353 1.2589945 13.191 6.170488 6.2466183 2.023703 -0.8018197 5.969497 6.88386 1.0760213 3.0243974 3.5685816 3.7742684 -3.412955 8.4421215 15.620752 6.8887362 3.7680037 -0.25429595 1.4350089 1.5525339 11.054845 0.35061425 -1.1397842 -8.462629 -5.66268 0.6887903 10.119913 -2.7347016 -3.4365406 2.9838426 -4.5103784 3.4839194 -7.1555014 -6.9415774 6.997572 -3.5267212 -12.190997 -7.338021 2.56086 3.2296822 6.18313 -0.1260477 4.37064 5.562862 -0.094420426 -2.2559636 4.164667 9.283515 0.9655601 -11.529175 -8.772555 -6.509985 -5.8232274 -5.1793346 0.3258103 1.9514703 -0.54140824 3.6287477 -2.085622 -5.443945 -4.999179 5.034413 6.1600466 -4.673588 6.913277 3.4648309 12.179428 5.5505342 -16.97196 -3.3116944 2.1685314 -10.417161 -4.44606 -2.0205348 -0.12585318 -6.8246474 -6.881218 5.565863 3.1120875 12.286997 -0.2717294 -0.34170824 -1.6491575 -0.3446236 9.624832 20.583937 8.2524185 -2.1001122 -5.8581295 3.4768543 0.6674388 -8.551111 -8.970099 1.7091286 2.5933454 8.764958 -13.983663 -10.216706 -5.444189 17.852867 5.6767497 6.058285 -7.1345115 23.797306 -2.3625162 2.3146179 -20.536226 -0.5098962 -6.9656534 8.721679 8.602624	17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside is a steroid glucosiduronic acid that consists of 17alpha-estradiol having beta-glucuronyl and alpha-N-acetylglucosaminyl residues attached via glycosidic linkages at positions 3 and 17 respectively. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucosiduronate.
23691043	-1.8314081 6.802366 -2.896098 -1.9510169 -0.5835115 -7.0824833 -7.580703 1.6264845 -3.0117695 0.9166079 3.9909654 -4.2955766 0.8519494 4.395568 1.9449738 -1.5048633 1.0220821 2.9543672 -7.2092366 3.8589847 -5.141039 -1.8092105 0.93384004 -6.1975245 -0.07913221 -0.17101574 -2.339642 4.399396 -2.0206487 -4.4959836 -3.406916 -2.3719912 4.5604744 4.7061005 0.4251453 5.5018606 1.5897754 0.75566167 0.5188394 1.4965898 -2.615174 1.243764 2.1185272 -4.5104647 -1.6723548 -2.6306083 6.408372 -3.3234491 -1.6332273 1.2545161 6.867429 -0.3343312 4.496934 4.0307083 -1.6172487 0.54057586 -2.47671 -5.029758 -5.3697705 0.7673489 -0.62125707 1.3348923 -1.8004481 1.3898771 -1.8319706 1.9802783 -0.0040766597 3.371001 -2.6856132 2.491734 1.3673688 5.086352 -2.3463693 -2.554194 -1.6228796 -3.7395024 -4.2017922 6.236031 7.702612 8.629818 3.6480603 -5.2301655 1.7441353 1.4383686 -1.6554145 -1.2858815 0.8139819 -0.20934586 6.678349 -1.9127975 -2.2203662 -6.8368893 -1.1269536 1.8248155 -1.2456979 3.2807684 -1.1772686 -0.15889058 -6.868926 -0.92118144 -1.4929097 -5.7863426 -5.896406 -3.176659 4.930455 0.095364004 0.08494875 -4.6821895 0.48311135 3.10763 -1.9606153 -5.5425453 -4.57754 -3.4007196 7.4586053 -3.090796 4.0567794 0.018506654 1.092932 5.000115 3.3252568 -4.459736 -7.0191927 -2.813816 8.714995 -6.2077184 7.15794 4.2410855 1.2403404 1.0815324 5.016212 -2.0486062 -8.101321 2.3803308 8.929722 5.1924243 -0.38251254 -4.697519 2.224258 5.5579753 -1.2676926 -1.332232 -0.65735066 4.1455765 9.789689 -5.7571454 -2.9526024 3.5620756 -4.3839126 1.2112958 8.729451 -4.3089724 -12.755414 0.2295771 -0.6832344 -1.3730518 6.267817 -1.1334653 -0.40013987 -7.7988086 -0.7241622 0.005024568 -6.346394 -1.3735242 4.98359 -4.7165375 12.172882 4.2261295 -3.9290025 -3.2013268 -1.8571372 -1.5920234 7.3158813 -2.4112062 4.8292766 -4.74483 3.4529784 0.31354687 -3.0072842 2.0710773 6.3677545 -0.843464 -6.323341 -3.9431949 3.772872 -2.1142225 -8.794143 5.6759505 -0.92594874 -0.88704616 10.190657 0.52110714 0.041769106 -1.8249651 -7.0568357 -1.6420348 5.337319 -2.0048296 -1.6620687 -1.8638667 0.9707794 -10.336054 2.420707 4.7406917 0.18062745 2.3944533 1.1399133 -3.2869496 6.0263934 2.8250432 -1.5780003 9.326586 4.102558 2.069354 7.9798346 0.45281225 -3.0042605 0.79421896 -1.8728234 -2.2412436 5.0947504 -11.739018 -5.8642087 -2.9655423 -8.37978 -1.3953635 7.3681383 -5.940946 2.1862962 -4.797995 2.0995688 10.057001 4.49181 -2.3096318 -1.4895922 -0.12643628 0.0037117153 0.4508445 1.152329 0.20847097 1.4521862 -7.442306 -5.9874725 2.3274906 -1.7988292 -5.2949214 5.79838 1.8889095 -4.77065 1.0367656 4.7185197 6.2591305 2.1963983 -1.7795756 -3.9957805 0.40841198 5.6438584 -4.576633 1.4858344 -7.5208035 -0.90575445 -2.6848776 -6.72908 4.220065 -8.330185 -2.2699785 -2.1199665 1.1959064 1.8732915 4.5738797 2.8254344 -1.1932287 2.5949092 10.757779 9.930513 -4.723164 5.0362215 5.085931 -2.7395272 -2.1080687 -7.7834134 -8.027064 -4.070461 6.2446017 3.591201 -2.9013708 2.775178 -0.4668337 4.9509125 -1.5491275 2.8982043 1.5530674 6.4221334 -4.111526 4.0589085 -3.7487924 2.8555117 0.61066556 1.3612968 3.5777748	Clorazepate monopotassium is the potassium salt of clorazepic acid. It has a role as an anxiolytic drug and a prodrug. It contains a clorazepic acid anion.
8209	1.6295536 2.0737164 1.8720765 -4.56652 1.9368336 -1.9143326 -1.6703634 3.5357747 -4.102955 2.6689584 3.5575004 -6.047852 0.17994896 -1.8718781 -1.2760702 -2.7736778 -1.4629381 3.2485473 -5.428183 -0.79581535 -3.7045267 -2.3008173 0.23450752 -8.832792 -1.1508241 5.218307 -0.013319101 5.085282 -3.743042 -3.3529675 1.1186938 -3.152243 -0.7599523 3.49966 4.4896617 3.574391 -4.0832887 9.620684 -1.812534 4.496268 -1.8737926 -6.628307 -0.006500937 -1.0737866 -6.045918 0.1426924 -1.6575387 2.3550808 0.48454356 4.7754474 3.7206013 2.3605595 3.5563302 3.3367484 2.2417903 -5.1207595 1.4821062 -1.1724231 0.6371828 -2.2282128 -1.8560601 -7.0430245 0.96642023 8.2137 4.901978 -0.04649549 -1.2549905 -1.3631396 1.3336219 -1.6090214 -0.6747139 -2.339845 -2.4599795 4.045249 -1.1473403 0.052028067 0.44304883 4.57903 0.41978258 -0.2012795 -4.131388 -1.0194408 0.2929988 4.3245955 1.374051 0.29495203 2.6136198 1.5712906 8.105785 -3.8937151 1.8567098 4.6392107 3.7564545 -1.5056974 0.8837538 -0.9363309 0.67604107 0.25403103 3.947217 5.533096 3.4051824 3.5757754 -3.3508842 0.2681234 -5.7602673 4.1914325 1.994942 2.2188776 2.5936177 5.882071 -3.2648737 4.347103 -4.755299 -1.8084363 1.2995099 -1.1907717 -0.844757 2.664732 3.7766025 6.5204415 7.731172 3.2232628 -5.299095 -0.24494125 1.9882039 -8.908212 4.186323 6.1449814 1.0182886 3.8203242 7.424247 -5.081859 -2.7731385 2.903021 4.3204484 -1.1293312 3.7219582 2.0974905 8.7887945 -0.2962563 -5.491435 1.4407063 0.2743622 2.8864918 7.140466 -9.1832 -4.170029 7.4405603 -5.263938 1.7527523 2.6086373 -0.19561867 -3.8986933 2.2133553 -4.100277 2.7923899 4.053938 6.808942 9.718801 -0.04338618 -6.110139 0.99753183 -4.3472424 -4.8988795 5.3267922 1.4697962 3.9170582 6.232175 -2.7525737 5.1334157 3.1681933 6.032509 -1.0046508 0.5052641 -2.0466692 -0.39330637 8.625111 3.5100248 -8.461005 -8.831263 0.09054242 0.8819603 -2.9920382 0.9098652 4.6345887 2.7716258 -0.57664 0.3165739 3.3826675 5.555239 1.2069298 8.256844 -2.5670714 0.7238893 -0.34773728 1.4964708 0.18438116 4.53902 3.6485655 1.4493552 -4.217512 -1.0109437 2.4633849 2.9971397 1.176061 -5.392153 0.17588422 -0.03004153 -0.5233573 0.5298621 -3.057185 -0.66017807 3.6271012 -6.49562 -0.101490945 -0.95455116 -5.0371118 -0.78526926 5.352584 -3.0804634 -2.6750736 3.485039 -3.3101084 3.4293888 -11.692012 1.1380352 -3.4382071 0.013648532 -3.9107316 4.413105 -0.38534552 0.9090322 -3.4977303 -2.4689162 -0.1297675 0.29869843 7.2214136 0.7174545 -2.7053206 1.3764029 -0.8728703 -2.7537656 2.5487862 -1.4559091 2.590599 2.9510794 2.3682735 -1.8686247 -2.78346 4.7796426 3.8666506 -1.0409073 -0.72966737 1.5011828 1.52582 -2.5175056 3.498974 -5.2641287 -5.3198447 -3.134709 0.5464655 -3.7303116 -0.8183136 -2.9457002 4.1307616 -0.17024703 1.0731355 -4.9509335 5.324887 -1.473518 -3.4822056 -3.0487316 0.7641028 1.3690356 0.5641801 7.3647385 -2.6381707 -3.0484846 5.248688 -2.960839 -3.5626922 -1.339117 -2.160452 -2.0979111 6.0938416 2.0830855 1.1690121 -0.37979305 4.3330054 4.3879786 4.9363647 1.9206405 3.943953 0.088439204 2.5763419 -5.466816 3.778247 -0.34304124 2.854356 3.861866	Tetradecan-1-ol is a long-chain fatty alcohol that is tetradecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group It is a long-chain primary fatty alcohol, a fatty alcohol 14:0 and a primary alcohol.
25201153	14.806876 20.840145 7.426856 -2.7251143 1.445285 -24.750658 2.2844224 15.762354 10.798419 8.931266 15.95289 -5.590125 -9.822243 9.099744 1.474939 -10.218243 0.7437938 -1.1942625 -19.627916 12.860198 -21.6137 -17.469114 -18.840399 -4.1207523 -18.35424 3.487233 -0.20397465 8.507219 -6.670903 -6.417877 -6.1087546 -2.908795 0.13288769 7.318873 19.69715 3.5861764 5.027099 12.874165 -5.1003647 -0.2736001 -16.923977 2.8476126 -6.301194 -10.3455 -9.828833 8.208685 8.921058 -3.5993793 -7.7970157 -1.9295826 26.40717 -7.891512 15.761679 5.861408 20.69145 -6.3067575 -1.5406348 -2.7634811 -19.65071 -7.9244375 11.551553 -8.725497 2.5737271 10.43912 4.027077 5.580509 6.7831163 0.84874463 8.472588 -7.4015083 1.0929723 7.350582 -18.613209 4.1178913 -1.1814195 -0.085981295 -23.416142 5.327315 3.2685335 2.2154443 -4.3177595 -15.009131 -5.3587637 -7.574943 -2.728506 -0.81078935 18.475817 11.243842 11.843979 0.5642861 -3.3264863 0.40872005 2.0754983 -4.2807064 -14.076807 3.3256755 24.146479 -4.507106 10.57963 -0.68288165 16.288698 8.233273 -12.2057085 -5.300269 -7.7576427 -7.059608 0.30959314 -8.023906 12.782605 12.297688 -18.621672 -4.47181 -1.1703203 4.8952246 20.806063 5.139049 -3.1567264 -9.7642 14.333228 2.95282 20.686518 -1.8205136 -31.405785 1.9856619 7.012388 -19.467402 19.483795 15.483002 -0.67657644 13.461067 6.5481067 3.2748199 -13.302375 13.575328 19.247353 5.676807 22.303225 -5.093809 16.440165 10.144376 2.554812 -1.4670749 -4.2961245 8.997765 21.637129 -13.134674 3.7792473 24.813675 -10.169708 2.513739 14.637012 8.009337 -19.09933 -12.028077 3.1429532 8.901063 18.133131 17.203814 15.438784 -1.9376868 -9.368755 10.157114 -18.165262 -2.3153365 6.257079 -13.215451 19.535343 3.1850245 -24.596354 -0.24330603 15.61561 18.634958 8.447387 -7.0917673 -3.0155723 -6.698747 17.865568 9.498652 19.463724 -2.720972 -8.59426 7.6848917 -8.89828 -6.8237944 -2.2926128 -5.2246346 5.550646 -3.757317 5.9066195 -0.9882203 3.8240662 17.969425 6.610236 2.9074917 -12.313553 0.23127586 7.606552 -2.8429725 -14.6122465 -1.101038 -16.225866 -8.48753 13.405517 18.719599 11.698097 9.902414 0.2101833 7.172595 14.733435 20.24976 -1.8111678 -5.3811517 -8.440248 1.2716739 -9.509464 -1.2869759 1.6236185 5.006411 17.76554 2.319291 -9.995451 -9.642552 -4.033199 8.388412 -4.3538737 -18.02094 -0.74172497 -2.369587 -1.190727 -2.701211 -3.9907248 13.120849 0.7417647 0.7987589 1.1814133 -4.2509294 17.85477 -12.634907 -2.993501 -3.7818477 6.7866216 2.6242409 1.1911864 -9.660503 18.680788 -0.857509 -2.971054 2.3052616 6.9847555 -4.37284 3.573667 -1.7157706 2.4169488 0.5402119 3.073901 8.631698 -3.5366614 -15.58832 -1.3911871 2.628065 -0.22281136 0.011217594 6.305699 -5.47327 10.949375 -6.1618595 -3.3856757 0.014278382 5.458743 -5.3439636 1.0360221 11.423254 14.336612 -13.786787 19.62226 9.33885 3.249528 -23.13987 1.878353 9.371284 15.327468 -14.4823 -14.729956 -2.232199 8.691539 -13.61175 3.7958837 -11.543055 -1.1253749 -3.5779443 10.515843 0.21044013 8.158292 -6.690745 5.302385 -7.589359 -13.482249 8.3424425 8.781705 8.46702	5-diphospho-1D-myo-inositol pentakisphosphate(13-) is fully deprotonated form of 5-diphospho-1D-myo-inositol pentakisphosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-diphospho-1D-myo-inositol pentakisphosphate.
65359	-1.6990558 7.16356 -0.35515672 -13.3243065 0.98239666 -14.84981 1.1289926 8.654412 -6.4662304 2.4838793 4.945829 -11.657212 2.601453 -8.030736 -2.8538926 -9.569411 -1.0016804 -0.84621346 -14.279956 9.985048 -11.794441 -12.304727 -7.7977476 -15.571392 -3.6921015 8.183869 9.365074 5.510749 -9.105617 -14.107047 -3.1863697 -6.444943 3.4958544 14.432449 4.5444202 10.430614 -3.4373674 12.801316 3.1503134 17.476545 -5.6802893 -1.5830314 -0.87602675 1.6245742 -18.12731 1.1681894 -0.2884382 3.9583344 -7.426465 10.602195 9.900228 5.060215 2.785686 9.977943 9.976809 -1.1973863 6.7600136 2.580602 0.72845227 -5.6913943 -1.7285162 -9.265087 11.463229 10.84868 -10.464948 7.022836 7.2116766 4.4292088 -0.44990242 3.2035956 5.3897557 9.760086 -11.380505 1.4272873 -7.6833315 -1.7949648 -8.339793 -1.8110602 -0.3632586 8.8826475 -14.818284 -9.037894 -4.237862 9.622011 8.960001 -7.099188 -3.7019377 9.51326 7.1130333 0.0899235 -1.8373181 3.6518803 -0.21973176 11.563219 -1.1845 0.21513759 2.7995598 -5.3074913 -6.3453474 3.3481972 5.1650987 6.2624035 -7.6070733 -6.6562333 -2.392489 -4.161041 -5.889653 0.3605074 -2.2602568 9.807975 -9.350335 -5.7092385 -10.89179 2.0912995 -1.3743976 -3.704154 2.8658876 7.284465 2.7881665 11.335174 4.626426 -0.5049746 -8.700379 -3.465576 5.48951 -10.480252 16.855383 14.151757 -4.138696 4.414197 15.982727 1.8469871 -7.3259478 11.000027 11.670429 -3.848096 -4.878481 0.37140945 23.77639 0.87404835 -1.262053 -2.4499388 5.220393 13.174928 17.49184 -17.783165 -5.116562 10.84944 -10.1444435 2.317659 5.589575 -2.193703 -7.7732706 4.5436583 -1.9102292 1.7667955 13.113433 9.132094 12.487557 -5.999294 -19.137098 1.5952032 -5.9473133 -9.941347 3.7182426 -13.688542 19.003952 8.462068 -9.196484 1.136032 -4.3144574 5.8329763 4.752971 1.6737821 -0.49235487 -4.312481 23.178185 13.634484 -15.504133 -18.138557 11.179195 -4.9498763 -10.757218 6.391692 11.57296 9.908254 -6.8198156 -1.280369 7.278268 9.143777 13.448797 12.144369 3.9990077 -9.003755 -7.0174017 2.6878595 5.1633472 6.6943355 5.2584233 -5.9961977 -12.807366 -5.9771185 4.0228486 9.296602 -3.6352124 -5.11495 7.8094954 4.5508432 8.248755 6.2474403 2.03076 3.28737 1.5072192 -3.9385524 8.284768 4.7779207 -15.201581 -3.062342 8.9528055 1.692579 -1.3308861 10.900239 -9.316696 8.920278 -18.024094 1.9970608 -5.6039686 7.0515156 -12.205552 7.9808855 0.09715288 5.286078 -14.207775 -8.609178 3.8689065 5.177098 9.885374 -0.45787793 -3.3470385 -0.2447357 7.0621905 0.8984515 -1.604644 -2.3880546 3.0755703 -8.600543 0.5799773 -5.116705 -9.309621 4.236123 15.888612 5.2412577 -2.8340328 5.175916 -6.356548 -0.5078169 16.355976 -8.323842 1.9974425 -2.9565244 3.2837944 -14.135679 -2.8725624 -1.295099 4.018032 1.1373698 10.821857 5.644597 13.415955 -7.9457655 -5.679413 2.1047535 10.465678 11.013677 12.525232 -0.6985856 -4.560172 -0.821585 -4.4342837 -3.9343703 -10.764328 0.9440531 2.5075192 2.3539138 12.398229 -0.591789 1.5869899 2.581841 10.16004 -3.066279 22.05843 -5.1987653 9.920099 -4.535051 -2.377441 -12.6537695 4.0915008 0.96181494 12.230547 5.0936213	Glutathione disulfide is an organic disulfide and a glutathione derivative. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a glutathione disulfide(2-).
53354921	4.395796 8.613429 1.516551 -8.085602 -0.67276645 -6.860899 -10.358334 4.3332186 -9.755054 8.751268 9.156086 -8.199181 6.4340496 -0.3281966 -0.48377547 -5.316177 1.1104975 11.511888 -17.892696 0.95712703 -2.5442386 -1.0037725 -1.8356574 -17.77015 -6.886989 11.712568 0.97422695 17.540174 -9.547101 -8.671743 1.0837874 -7.118682 -3.6327176 9.226546 16.009354 7.7297235 -5.7205057 17.949312 -4.01202 6.159613 -0.40211028 -15.324803 -0.18171096 -1.3899038 -15.025054 -0.23104614 -3.4374657 3.7555943 -5.311308 5.744835 11.871483 5.9501038 10.404509 7.779682 3.0990155 -10.931818 0.3371674 1.192061 3.094744 -7.622278 -3.2946358 -16.03842 -1.3667514 20.205908 9.308621 1.1818527 0.62697625 -3.3132195 5.864674 -7.907427 3.5888498 0.91372734 -5.5516515 6.952553 -4.4966116 4.6445403 -3.4194877 10.092983 3.9980283 4.6945634 -7.888057 1.2822055 3.3541348 15.985235 -0.32236964 -2.8519852 4.0201507 1.6993818 18.33019 -9.885216 3.8432221 3.9335194 9.5722275 -4.3783975 -0.9493569 -0.78957313 -0.6366899 -0.5342017 4.7798653 10.876504 9.19475 6.9871593 -6.621343 -2.3876305 -11.864691 8.960757 0.5876398 3.3186927 5.7926016 12.793946 -7.6240892 5.0605288 -14.417746 -6.418769 0.9567585 1.6906465 -9.205309 7.8377514 9.370577 15.185407 18.160881 2.9724436 -3.1119065 2.255643 8.819211 -24.19028 10.9140215 18.296574 -2.0046148 10.352166 14.835707 -13.497801 -2.655838 0.61887485 8.966259 -8.769916 5.6410875 2.5718608 15.9497 -1.6808181 -7.0185447 3.7178588 7.628635 6.236781 12.662224 -21.42806 -8.529966 14.452408 -13.020522 -1.3387269 0.023108214 -4.299538 -9.449913 5.279258 -4.0279536 4.4527154 0.8400181 15.895077 18.540888 0.9182811 -11.244918 7.773013 -3.0258853 -9.233289 10.081545 3.0342765 4.322214 12.79364 -2.440206 9.024238 0.87651294 12.938826 -2.5289435 -1.3602194 -2.5887792 -0.42256317 19.669668 2.7200882 -16.563612 -15.547475 -0.25889984 4.2108517 -6.2538447 -0.4562025 10.599251 7.9613194 -5.280058 -2.1217234 8.9641485 13.278146 5.781419 18.086538 -4.746905 -4.359894 2.1627853 5.6357965 4.757798 8.753753 11.171824 1.6092274 -3.8874981 2.6781006 4.8282547 -0.9689066 6.4404807 -10.504183 -0.054973904 -4.4734397 3.7638824 -4.2149444 -4.8125997 2.7981958 8.985963 -14.163929 3.3739185 -2.657626 -5.2821484 -2.6210132 13.006565 -5.006264 -3.8436375 8.858532 -4.613982 4.720566 -25.860174 5.169216 -10.230043 -1.4233342 -8.53374 13.828552 1.9058377 4.4763 -3.7333608 -4.924926 4.2336392 -1.7656487 14.297493 -1.2261196 -9.987255 -5.4440756 -2.8941169 -5.5398035 5.669048 -5.5499816 2.1551325 8.007542 -0.5167267 -4.6502433 -7.8116083 14.486614 9.188569 -0.66701555 0.43031755 6.606216 4.682158 -6.329851 11.688702 -9.333896 -11.226568 -6.043593 4.0412364 -5.7123637 -3.1573434 -8.219044 6.9307647 -0.05937822 7.049461 -7.9246564 11.409334 -5.6415377 -8.294596 -6.021579 -2.0837283 5.8733177 2.2338104 18.407303 -3.6828268 0.8732248 10.23217 -8.879556 -9.17992 0.9995496 -6.796227 -0.8953049 12.499269 10.036917 -1.5330428 -3.1332564 10.229877 11.83954 9.432671 6.278951 9.054409 -1.9511241 5.3799524 -6.071929 6.781069 2.1217523 4.924469 4.5814734	(-)-duryne B is an enyne that is (4E,15Z,28E)-dotriaconta-4,15,28-triene-1,31-diyne substituted by hydroxy groups at positions 3 and 30 (the 3R,30R-stereoiosmer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.
53356742	4.608855 15.4419565 5.5524855 -15.377401 5.530086 -22.23367 -3.573924 12.795407 -5.132363 7.7318397 11.277172 -21.58121 -3.6579072 -1.5043662 -2.0733757 -7.567626 -1.790468 6.9611588 -31.466537 5.088685 -17.546694 -16.942142 -4.964172 -29.464962 -10.767689 19.634022 3.1695902 18.290148 -10.93769 -14.580184 3.5099447 -10.199207 -0.1253075 17.495996 22.857979 12.324445 -12.352284 33.16624 -5.5797114 15.202635 -12.370962 -18.201742 -4.0869384 -5.4555693 -23.719858 0.32451832 -5.6115346 10.6023445 -2.5324285 23.510086 19.816996 7.118202 16.565153 11.535045 19.48446 -15.009742 3.0696523 2.91407 -1.8988438 -8.464569 -0.8940926 -27.438457 7.359208 29.779459 9.258277 1.2037432 0.2358356 -0.7688651 3.9877362 -6.890712 -0.574426 -0.8262764 -15.4060135 15.421621 -4.3709593 -0.71341544 -9.995289 16.501226 2.1562068 4.47841 -18.516811 -9.655585 -0.9005605 15.604066 5.8513417 -3.0440938 14.934379 8.400938 29.135984 -12.817334 4.7671976 10.680972 11.133209 -1.4505091 2.163553 -1.5545694 8.865472 0.9975614 11.53885 15.308207 17.119293 12.239461 -17.509243 -2.7272632 -11.847988 9.378088 2.7575126 7.727799 8.614333 20.753363 -15.080262 12.660252 -14.324093 -3.4711452 11.26115 -7.8585653 -5.490419 10.700812 18.246727 23.201628 27.996693 10.302835 -25.28752 -2.2705407 9.90856 -36.229034 22.25344 27.547781 -3.9507093 17.230581 23.881655 -9.747537 -13.865795 15.826288 26.002209 -5.3776526 13.031984 2.9511325 35.44953 3.3126159 -16.744425 2.1832154 3.403802 12.223465 34.11452 -33.437637 -13.837642 30.184477 -23.159054 4.4388223 13.885401 1.61609 -20.244223 8.316468 -11.528616 10.905347 22.954277 26.637249 38.67849 -4.6041613 -27.351738 5.193369 -18.521587 -15.468717 18.209986 1.5613936 27.504549 20.247395 -14.280511 14.339862 12.770536 25.62454 1.2931502 -0.72182256 -6.884308 -1.1494033 35.02249 17.47176 -27.157228 -28.445293 -3.3282793 3.112615 -14.810466 4.207879 16.66187 7.4854093 0.5973319 -3.5735102 13.104717 18.237486 8.9000845 29.335676 -4.764611 -0.60651714 -1.0507584 7.458004 1.9463892 15.400714 9.203145 2.200431 -14.188289 -2.6810265 11.394156 12.909325 7.7488937 -15.154054 -0.0031555295 2.159662 2.3617687 6.473359 -4.588749 -3.0130289 6.819814 -17.238699 -3.1996717 3.4774446 -17.612206 -0.5808703 22.039734 -11.463161 -9.217956 8.357884 -9.586885 13.778628 -37.862022 -2.32575 -15.110043 1.5768855 -12.13842 17.745157 -0.14876737 5.5635533 -12.620991 -6.378766 0.39042154 -0.63460135 28.45107 1.378535 -13.774772 0.72994757 -3.6041903 -8.119812 6.515985 -6.3352933 14.89122 8.479463 3.9310849 -10.19329 -8.316601 13.96728 13.997105 -0.6021284 -4.370846 9.805543 6.119133 -1.2850095 10.84869 -23.353798 -17.223705 -4.671521 0.340069 -13.527886 -0.24002424 -8.894396 13.93128 -1.8713953 5.553067 -12.331994 20.6001 -8.580472 -10.084381 -6.9779963 1.7022974 1.8553853 10.896059 30.551315 -10.940323 -15.339027 18.082037 -5.282448 -7.2004333 -5.929649 -6.323068 -5.099477 24.492199 3.1339495 0.4713835 -3.4198608 17.931158 12.465741 18.42601 0.4337579 21.63776 -3.345137 7.494286 -22.905537 8.639823 -1.77153 14.437485 12.928773	Ins-1-P-Cer(t20:0/24:0) is a ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no additional hydroxylation of the very-long-chain fatty acid.
126456548	3.0318208 14.527371 -7.9968987 -6.0846295 -12.030498 -0.35294008 -9.619728 6.1371164 -2.0530627 1.7153473 7.380831 -11.284399 12.758039 30.378168 1.0616128 -9.591241 13.608347 2.7340448 -18.75329 4.6906548 -5.460005 -6.569218 -3.3665328 -13.890683 -8.25342 -1.5438948 3.4679017 14.719232 -8.736085 -7.922055 -6.8633785 -3.2918797 4.843125 11.286972 10.844406 12.764403 2.692689 8.837305 -2.1285512 3.4224994 4.4489975 -8.368792 1.4494056 -15.035911 -6.512988 -1.1020353 3.51797 -2.6192024 1.297564 -0.757998 13.04833 -3.8770044 7.904598 16.562304 0.5026576 -1.2146486 -0.2770696 -10.362458 -4.13969 1.0989088 -0.64144003 -0.34965608 -8.038697 11.181879 -0.8564443 3.177756 0.00084593147 10.001202 5.0208807 -8.6627245 12.347206 6.279161 -14.526336 -11.071433 -5.04838 -3.026426 -13.551143 15.346408 19.779459 17.959496 3.5053837 -11.593842 8.457663 11.930522 -0.88964707 1.5291765 0.27416784 0.44887578 8.393049 -10.785321 -11.427667 5.59319 8.212383 -1.841967 -7.9450097 8.935992 3.7141883 1.3482248 -5.07333 2.8879616 5.374774 -17.772362 -16.655321 -7.7672405 -1.2573086 2.3444793 8.498446 -6.883834 4.5916266 0.96965307 -3.8992589 -2.6084518 -17.5016 -10.067162 1.7183394 -2.5891755 2.5162735 -6.6786394 5.91864 14.366633 13.204411 -5.0391893 -11.162414 -7.55887 10.447991 -18.425068 14.178451 -0.77254736 1.5251024 8.63033 12.559305 -13.35301 -16.80051 -4.351867 21.290405 1.6817706 4.371828 -1.4158088 19.942844 16.942465 -5.26486 -5.971267 -3.2915187 13.102318 12.581376 -10.0045 -3.641803 8.0786 -10.982332 1.0506666 1.823088 -1.4013091 -40.243565 3.1085954 0.11402263 -9.036292 7.940272 11.651252 7.4863257 -14.414883 -5.3013144 12.800783 -6.911353 -8.385515 10.096683 -4.2113094 4.195569 12.046091 1.5759907 1.0238055 -6.6726227 3.6925898 5.1506314 -5.94657 2.8473957 -3.109837 11.5625 2.5124962 7.53492 8.82971 8.711541 -4.498768 -6.016537 -9.087213 9.099753 -15.108961 -21.849411 10.470834 6.901253 1.1351917 19.726149 15.168675 -1.2828225 -6.1505303 -7.3075294 4.3161535 7.915832 -7.6808534 3.6938262 -1.7995319 -3.794427 -9.338027 6.3382406 5.223907 -6.1181803 1.0033593 2.100752 -14.387065 12.948367 0.61295587 2.708883 18.80624 11.3994255 -0.47548425 14.342238 -5.8570585 4.574884 1.3467147 4.1718683 1.0207373 0.78888035 -9.095928 -10.616978 3.7255251 -22.85073 -3.2925014 12.003689 -13.3077965 0.960258 -11.845356 1.6679361 9.80698 8.669754 -15.073081 5.862324 -4.775898 8.738152 -3.772084 6.1447124 -2.4470987 7.204217 -9.912865 -6.245082 -8.632908 -0.60257065 -3.3071675 5.4242516 5.1084633 -0.73672694 4.8205624 11.110334 7.35861 0.22872859 3.197972 -0.34392953 -0.84052503 16.399818 -8.65181 -3.0559309 -15.695314 3.9249253 -11.07986 -12.699048 0.66474235 -17.310873 10.85398 6.393544 -0.82465255 2.1104047 3.5197825 -4.6605434 3.0116725 10.7880535 14.479872 -2.2518146 -4.9251094 10.089773 16.641077 1.9286585 -12.81089 -21.234226 -4.517759 -13.688252 4.6529484 7.8183465 -4.7796 -2.6737943 0.14030188 12.591131 -3.6698062 3.3906574 5.7802343 13.827053 -3.1516068 2.6002414 -3.53059 5.1672773 4.4745364 0.7009536 5.810237	Biliverdin beta(2-) is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of biliverdin beta; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a biliverdin beta.
10334054	-3.1493945 5.44075 1.4259514 -4.5278926 -2.170595 -8.911818 -5.063302 0.73370516 -2.0502958 1.348191 6.420047 -6.553946 0.14378266 5.987925 1.8117716 -0.7186999 0.13528971 -0.84110534 -10.689906 4.442688 -4.514548 -4.059172 -1.0822853 -6.0741796 -1.7157422 -0.21089797 0.37361085 6.7998443 -2.0323133 -5.070568 1.6506312 -3.8460822 -0.5711132 3.1420357 3.246805 4.231356 -0.9493043 4.27231 -0.42587724 0.9817632 -2.549083 1.460407 -0.51335835 -5.0002937 -2.8956163 -3.123825 2.8910608 0.642746 -0.6903213 6.8464284 6.5994487 0.5124497 2.8552008 3.0325947 2.303956 -1.1056871 0.8475913 -0.87245375 -3.7024837 -2.269716 -2.2423353 -3.4391792 1.4401468 5.157698 -1.9117665 1.0703018 3.0964162 -1.1788245 -0.0826056 1.7127296 0.41220298 4.3831005 -2.9986293 2.535134 -3.0511441 -0.53676236 -5.5174108 4.9303966 2.6654663 4.807338 -3.1525786 -3.4267335 0.2316809 1.2133642 2.33532 -3.2487886 2.906942 0.78357947 8.864866 -1.4167173 -1.1413834 -4.570295 0.20229134 1.4239223 2.0116332 2.5836234 1.5035788 1.3725948 -3.6339712 -0.7343383 2.3805394 -1.4634725 -5.3227177 -4.5976954 1.2554281 -0.39972034 -1.9770466 -1.2922034 0.63754445 3.0436938 -2.7731705 -5.048141 -5.560186 -1.8825862 5.4045997 -2.2574062 0.21399698 3.253201 2.3027177 3.7074544 1.8794979 1.8781164 -4.2043552 -0.019281609 4.417444 -6.533485 6.065331 8.375575 -1.909911 2.136433 4.922417 2.7093701 -6.931212 4.0650716 6.829083 0.7027171 -2.4645863 -0.8083202 8.139286 2.5279427 -3.9713326 -1.0433044 -0.7848096 3.3699331 9.90263 -9.588613 -0.35654524 3.283038 -4.3403535 1.938281 4.291465 -1.4937892 -10.332325 2.666829 0.449782 1.424138 4.726444 3.4158525 6.504109 -4.907157 -5.631241 0.07450151 -1.9104632 -4.883774 4.334854 -1.5631871 10.614075 3.307798 -3.7844748 2.0992765 1.8185586 5.384271 3.35857 -0.49547443 -1.2092241 -1.9865525 8.372129 5.5781064 -6.242888 -5.86142 2.0429406 -0.80426025 -6.7908764 1.7010388 3.4415247 0.0081608 -3.485688 2.107198 1.8599975 2.085482 4.859536 2.8306565 1.0651298 -2.6865566 -0.27964 0.13036627 3.2237563 1.3096367 0.14912944 -0.75770694 -0.29023403 -2.2888365 2.5600753 2.964297 3.4310052 -0.3182749 -0.9979648 0.21281424 4.0793447 2.5359454 0.8461845 0.8119898 0.42619443 0.14829259 0.28367463 3.9876006 -3.872404 2.4574523 3.984934 -2.57645 0.70627666 -2.9316146 -3.5310783 2.250177 -7.0226326 0.6000371 1.502353 1.7346126 -2.3645039 1.833564 2.6898687 6.232858 -1.3150289 -2.3817246 1.578822 -1.1941026 1.2400634 0.27232286 -4.2030125 -1.3500563 -0.012260504 -1.0892229 0.42463458 -2.0568974 3.5752468 -0.941038 -0.29101554 -1.189055 -3.5005963 2.1972487 2.326888 3.8016672 1.7362187 1.820708 -1.474347 -1.51525 2.2255104 -3.5670466 -0.7014252 -0.64280903 0.046059534 -3.5794487 -1.4601682 0.9655775 -2.3551142 0.8380617 -0.1138711 1.2547008 3.4102669 -0.9761548 1.7689633 -2.3197768 -2.3576472 3.7307246 9.585788 1.8806036 0.4927327 -0.3916364 1.5281484 0.69850945 -5.323867 -2.5277402 -3.1326592 4.7313795 6.54205 -1.3429781 1.6466868 -0.26474443 5.7983603 0.44589716 4.1367292 0.19881621 8.258981 -6.2605057 0.57091266 -7.4509544 -1.8728359 -0.35066974 2.0378566 4.716004	Karalicin is a pentitol derivative that is 3-O-acetyl-1-deoxypentitol substituted by a 4-methoxyphenyl group at position 1. Isolated from the fermentation broth of Pseudomonas fluorescens and Pseudomonas putida, it exhibits anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a monomethoxybenzene, a triol, an acetate ester and a pentitol derivative.
12723731	0.5153887 5.5069795 -1.607222 -1.6407872 -1.0173614 -5.4768877 -3.9990132 2.0456207 -4.8641834 4.49033 1.1875315 -0.93357265 1.4360119 3.4217265 1.9685358 -1.0796483 3.897468 1.2493546 -4.8663516 3.3216774 -3.4381053 -1.0180268 0.96234167 -5.9271493 -1.579138 -0.93305814 -0.59926534 5.1934056 -1.8876095 -3.168631 -2.644976 0.7060867 2.9118228 2.7957318 -0.69280356 3.6110392 4.195711 0.9307249 -1.5750365 2.0851316 -3.1740966 2.3074303 4.187797 -0.95728296 -3.681067 -1.4265558 6.8874197 -3.727357 -1.7982063 -1.0367768 4.5837016 1.4984521 3.7199972 0.49225324 -1.9110706 1.6046069 -1.1611124 -2.944827 -2.9896817 -1.1538973 1.2624598 -2.3168073 1.5517628 3.9207447 -1.270521 2.6501737 -1.5729232 -0.2932085 -0.90404665 1.8291923 -0.115685485 5.342128 -3.3139646 0.7308645 -1.4712635 -1.5344771 -3.0059617 3.0280526 3.8351324 3.391564 2.4629066 -1.9499173 2.3334546 0.4621154 -1.9179796 -1.6050644 2.502078 -0.24172547 5.8503604 0.7498647 -2.156284 -6.6993246 -0.8578973 3.0603533 0.07089217 1.4955041 -0.08697586 -0.18421122 -4.7315965 0.3528652 -0.9597948 -2.7561703 -2.434746 -2.3842745 1.5803438 0.54927367 -2.0616264 -0.97250617 2.2742715 2.0971131 -1.2128934 -4.273295 -4.763389 -3.3656964 2.0370858 -2.3546638 2.912038 1.7501248 -1.423473 3.5174158 0.43133196 -2.4109535 -3.1520345 -0.9405951 4.656616 -4.30867 3.5042164 3.8364074 0.8885363 2.4063985 3.3440094 -0.3241366 -6.292213 1.6874365 4.609401 1.8237379 -2.1171548 -3.4766178 -0.19255331 1.1729133 -3.5736396 1.711104 1.1678286 3.167321 8.116655 -6.610881 -1.8850895 1.9608672 -5.241968 2.8949986 6.9901204 -7.0260754 -6.7339454 2.8240826 -1.3061343 0.16391203 1.5817636 0.22590375 1.636796 -5.59693 0.409894 -0.21285464 -5.020854 -1.912189 -0.41472882 -1.413725 9.726474 3.656193 -1.2181681 -3.6731699 -0.43250662 -1.1806934 6.044697 1.1300151 4.1129265 -4.433197 4.585717 1.326689 -6.02417 0.15706065 7.27671 -1.0289127 -4.049192 -1.71833 3.345109 1.222072 -5.5942616 2.472062 -2.3406012 -0.8561994 7.7949724 -1.6568295 1.4751582 -2.7854197 -2.656693 -0.9765138 3.8660345 -0.42262217 -1.582174 -0.35899723 0.4488839 -7.747642 2.7282052 2.3772917 0.054051034 0.64158684 1.4827676 -2.2470143 5.600684 2.635491 1.8482549 5.938068 1.2538939 2.2666824 4.4164295 2.149443 -3.7773142 1.6984215 1.2561314 -2.1870654 3.1987474 -5.946118 -4.0701766 -2.7608688 -6.7037625 -1.2134328 3.6173933 0.9429117 0.97021073 -2.009176 3.046557 7.1746416 2.2526217 -0.27355456 -1.8153355 0.7800396 -2.5352173 0.30720362 0.3382357 -1.4063876 0.48964447 -3.384124 -2.4938707 0.670364 -1.1352019 -1.3039618 1.6747797 -0.32162118 -4.416903 1.9124588 2.2897677 6.9632173 2.7145376 -0.8372726 -4.173609 0.25266096 3.179667 -2.1987495 0.50973487 -3.594766 -2.037364 -0.2639619 -4.69773 1.2774779 -3.3321624 -2.5995605 -0.8429374 0.47360232 0.58245486 3.6753492 0.6442695 -0.0634889 2.4372911 5.8533397 7.2154756 -4.108777 -0.034113035 3.5067756 -2.9726405 -0.7723218 -5.7662187 -4.6302433 -4.4250255 3.3545065 0.8861753 -2.4237518 4.055211 -1.725468 1.9790471 0.1541698 3.1685102 0.35163316 5.0159693 -2.2283473 0.32175976 -4.985736 0.40774867 3.270448 2.5923638 1.7091004	Hydroxy(phenyl)2-thienylacetic acid is a 2-hydroxy monocarboxylic acid that is phenylacetic acid bearing hydroxy and 2-thenyl substituents at position 2. It has a role as a hapten. It is a member of thiophenes and a 2-hydroxy monocarboxylic acid. It derives from an acetic acid.
14305	2.1764886 3.0327835 -1.7093527 -0.97258484 -0.7570374 -2.2549024 -3.4686828 0.9257193 -2.3133547 1.2876534 3.3843675 -3.2085273 0.86999536 5.654861 1.7806623 0.940365 3.4699852 0.93675274 -2.1448636 2.7530484 -3.0204942 -0.51367 -1.9273505 -2.4892266 0.55237997 0.99684167 -0.7072594 5.4776974 -0.52837855 -0.49671268 0.7331631 -0.3970012 1.6733451 2.1851172 1.5497288 0.05530274 1.1476979 0.66473705 -0.2539439 -0.76371217 -2.985592 0.26710767 3.3063037 -2.340625 0.8698051 -1.5176228 3.619197 -2.6880195 -1.2669696 1.8989669 2.0761106 0.13275084 0.14207652 0.5795429 -1.2250026 2.2891333 -1.9652262 -0.36161608 -1.2744453 0.17834193 -0.81297356 -1.0389909 -1.8420548 0.6647268 1.0970483 0.21956904 -0.58327186 0.98655534 -0.7415848 0.27939197 0.9337624 1.7677737 1.3790251 -1.0967965 1.0630872 -2.4697976 -1.808847 5.1593924 4.385497 3.2609324 -0.22843832 -2.0546048 -1.1390327 1.8850379 1.3435476 -2.4314065 0.14386302 -2.9369218 7.5275526 -3.1618936 0.8663482 -3.548685 -2.6126695 0.572918 -0.39374167 2.653933 -1.6700006 -0.4658389 -3.896686 0.31074798 3.534183e-05 -5.2814016 -3.9603276 -1.0574443 3.0217056 0.8204717 -2.5221784 -2.6459503 -0.47456297 1.1217489 -1.9654329 -1.1311471 1.0312114 -0.012994528 4.5483136 -2.7907066 1.2369312 -0.69572824 1.8934563 3.9105427 0.5201219 1.086647 -2.3495204 -0.96297055 4.9479327 -3.6880534 2.7597706 2.9082754 -0.2264024 2.5925386 1.9540642 1.7857686 -5.6550403 0.2701744 4.697111 2.5226502 0.7028059 -0.40852457 1.4140822 3.1027508 -1.5728999 -0.33306754 0.5733777 3.2249084 1.5550196 -2.108048 -2.6118588 1.3880529 -1.6983175 1.834195 1.2508686 -2.245237 -4.9462686 0.7831954 -1.5676337 -0.5704215 2.16493 -0.4806615 -0.03591569 -3.2201629 -0.62404 -0.4452804 -3.1508248 -2.4765959 0.08227232 -2.5917826 3.374562 1.8183466 0.20567349 -2.133148 -2.5848074 -0.46413478 2.133607 -0.76902413 -0.06510194 -0.69754833 -1.6528052 0.5872659 -2.6018534 1.7496159 3.3395438 -0.11450842 -3.5847988 0.0061259484 2.7888365 -0.86515284 -1.2686764 0.40391746 -2.4257448 1.7817792 3.3775008 0.08535788 2.1664658 -1.0870491 -4.0047684 -0.06903589 2.447264 -0.8982763 -0.5986941 -0.14384748 3.617776 -3.3814797 2.5303094 1.5288903 1.462857 1.282427 0.061646916 -0.46621093 0.9468142 2.6385226 -0.3148523 1.5756445 0.024874192 0.21179345 3.1945424 0.24628256 -0.17105845 -1.1703787 -1.2551813 -0.4082171 3.124536 -3.8975608 -2.756822 -2.1200979 -2.1444888 -1.6252385 1.7591511 -1.7258797 -0.7522066 -1.4619914 0.5062158 1.7840083 2.2754948 -0.3783648 -0.89038116 1.6341877 -0.9504807 1.2923553 0.48524076 -1.8695935 -1.6054819 -4.1529164 -3.3566496 0.84325963 -2.2294412 -0.81334484 2.6007624 0.8879083 -1.5491059 0.059009984 0.7889911 3.6317837 2.8028054 0.43361595 -1.9682192 0.38584352 2.305937 -2.6795645 0.18540284 -3.1942596 -2.755402 0.18854208 -2.4257472 1.7228553 -6.1362348 -2.381113 -0.79581493 -0.65022147 2.0721712 3.1832025 0.84012336 -0.4959324 -0.628583 5.6669893 4.2026067 -3.4218745 0.55670226 0.659258 -2.0148246 -2.4834146 -5.0307727 -4.5469866 -3.2552073 2.1898885 1.873985 -4.041068 0.28583252 -1.4097385 3.0381482 1.319617 0.061890975 0.36565667 2.7782476 0.15743443 0.106606096 -3.5563107 1.3595415 -2.0579593 -0.47344235 2.8209774	5,6,7,8-tetrahydro-2-naphthol is a member of the class tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a hydroxy group.
52937072	-2.3865228 4.206449 -3.375391 -1.7291832 -3.804263 -6.2226305 -4.756467 -0.08239934 2.873011 2.805572 7.1244483 -8.206631 0.038332134 12.988256 5.4786043 -0.8390645 7.7167454 -0.32217178 -13.682422 3.874222 -0.51910394 -10.268174 -1.2824574 -0.85454905 -1.4844111 -0.6608337 -1.5025167 9.325317 -1.4461286 -5.406217 0.33950576 -2.8278897 2.6198792 6.687286 3.26053 4.4684176 -1.4849176 4.0135403 -0.9756946 -2.2065523 -1.7231988 3.0320582 3.167718 -8.098377 0.90775186 -3.8121698 3.7792485 -2.9591486 1.6722016 5.6010323 5.362706 -3.7278636 4.004446 3.2355459 0.0063223094 5.0457435 -5.8292465 -1.3000348 -2.0343215 -1.9410101 1.1856878 -2.9749327 -4.340363 5.4181867 -1.7673879 -3.2609785 4.0214686 5.7744384 -1.4194503 1.8224015 1.138061 -0.87452114 -3.6943212 0.57525396 0.70877564 -3.19004 -5.273701 10.567057 6.8094363 8.1533 0.57433677 -3.4478521 0.585338 3.3803322 0.5180569 -2.5693746 1.0806185 -3.907103 10.141802 -4.6684027 -1.5342593 -2.0050318 -0.048668653 -0.9314373 -0.395725 4.4850817 3.2785883 3.4741278 -4.200682 -1.307768 0.05823259 -9.104978 -8.472196 -1.246049 6.1992064 2.586889 0.24551679 -6.1887074 0.12294741 1.9953946 -5.5314403 -0.18672544 -1.5750927 -2.8593552 7.6734 -2.1310184 0.5703105 -2.420607 2.5132287 5.865062 3.2955227 0.042230994 -4.8352337 -1.4014721 6.4759398 -8.321993 6.721008 3.1688228 -4.2240977 4.2987995 2.360078 1.1462445 -7.671441 0.13325123 11.124598 5.916854 1.3916188 0.559438 5.7797604 9.303575 -3.2586517 -1.6143095 -4.5712376 1.5319424 6.9666257 -6.256838 -4.9004793 0.8712765 -5.6974053 -1.3859006 4.07288 -2.44157 -14.065356 3.4036627 -1.4130447 1.5149176 6.1806855 1.6272508 1.1474376 -6.457087 -2.7533627 2.6940105 -2.1265688 -3.10939 4.248474 -2.2029 10.876138 4.853959 -6.09826 -5.0846953 1.028708 4.8085814 4.4176216 -2.0825412 -0.3755054 -2.533568 3.3788366 3.2857628 -1.60079 4.3677864 -0.2092227 -0.14262372 -9.353473 -3.8255746 2.0856526 -2.336786 -8.419306 5.8664703 1.028859 1.473342 3.816904 1.0430418 1.0162697 -0.73122716 -1.1938195 -0.7746469 6.08844 -3.2541437 -0.28822875 0.19085044 0.57297045 -5.179573 1.0661335 4.937099 -0.10732452 1.3580962 1.7798746 -3.3333888 4.9346294 3.0759907 0.23578638 5.7065144 -0.009268582 -4.0091567 3.0875287 -0.18833518 -0.93823713 4.546299 -0.29140672 -0.52216816 2.7727735 -7.1740394 -3.6573808 0.5166835 -4.612033 -4.642034 4.885848 -2.6603541 2.4849215 -3.9712522 4.7207837 7.51086 3.7248385 -4.2534165 -1.5420073 0.7858927 -0.48843026 -0.5847099 -1.8878456 -6.246058 -2.1134748 -2.636549 -6.4531527 1.175178 -0.86446655 -3.9784644 2.0521832 0.71825325 -2.725329 -3.168793 2.2665799 4.2823377 -0.050991267 1.618193 -1.9327285 1.046269 2.6270568 -2.0721147 1.3918644 -3.5214298 -2.276837 -5.2264223 -4.8165865 4.030926 -4.76972 -0.37967467 1.6424152 0.18142463 -0.42628458 1.2539973 3.5756664 -3.6039026 -0.9422189 9.419885 6.8986883 -1.3782597 3.2647672 6.9887457 2.2502642 -2.5285459 -10.953038 -4.7416153 -4.0480824 6.526701 5.059432 -4.68011 -1.5019994 1.7052112 7.326315 2.1764607 0.782187 0.03642807 10.145244 -0.37530524 -0.15323822 -6.881345 4.3178506 -1.5645624 2.4137068 6.7723594	(-)-microdiplodiasolol is a member of the class of xanthones that is 4a,9a-dihydro-1H-xanthene-2,9-dione substituted by hydroxy groups at positions 1, 8 and 9a, a methoxy group at position 4 and methyl groups at positions 4a and 6 (the 1S,4aS,9aS stereoisomer). Isolated from Microdiplodia species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a member of xanthones, a member of phenols, an enol ether, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.
86289935	-1.0980468 1.649176 1.2307829 -3.0575278 -1.0263721 -4.1887536 -2.508538 3.09619 -0.5320047 1.87683 3.593281 -5.496397 1.1824149 4.4203343 0.42740896 -2.251224 -1.2805668 0.44384426 -4.6851535 3.414569 -5.681311 -1.2910782 -7.0946875 -3.1277802 -2.598103 1.5843729 -0.32658565 2.7978382 -1.0215193 -4.2158227 1.2380888 -3.2891002 0.7056942 1.2333796 3.2261117 -0.1187786 2.1131911 2.0667508 0.11783944 2.0623066 -1.9146769 -2.3520474 -1.799192 -0.32539132 -2.6387656 0.26706073 2.278931 -0.20436832 -0.39345175 0.9701391 4.191121 -1.865401 1.9942882 2.9246352 2.7723038 -1.6346998 1.2294562 -1.2433671 -3.732793 -1.2409856 -1.1475829 -1.6492504 2.1491213 2.6016798 -1.5643836 1.7293587 -0.081832066 -1.1396793 -0.0071683787 1.892783 -0.36232275 0.92868644 -4.4274087 -1.8478762 -2.8526301 0.24454173 -2.13544 -0.39517394 1.1869966 3.6849353 -0.89796513 -0.46491694 0.2560224 2.9097419 -0.42280126 -1.1784565 3.4844995 1.5423181 1.5132388 0.6880082 -2.3003476 -0.60273075 0.57392424 -1.0535293 -1.5599915 3.2899728 -0.12270378 0.53703487 -1.5314488 -0.43266425 2.1642196 -0.19355911 -3.3514597 -0.70027465 -0.63391817 -1.7317364 2.6588576 -0.20350257 -1.1219146 3.2260191 1.2169722 -3.060388 -3.3423536 -0.85084915 3.5843735 -0.9721069 3.219551 0.4603709 4.084345 2.0416362 3.4269216 -1.1392751 -3.0905347 2.3902247 1.6481308 -3.5248911 6.07122 3.485481 1.7471144 1.1970708 4.3578415 0.21260022 -5.478541 2.8198407 4.54472 0.98153865 1.2237061 -1.1642714 6.4061885 0.9144524 -1.1484072 -0.09520109 2.1557329 3.3122122 3.8688788 -4.6522923 0.1562892 3.1876283 -3.9700868 1.5495677 1.1701378 -0.35171306 -9.19014 -0.22308859 0.12381455 -1.6063854 4.396458 2.5226212 2.675683 -0.7044012 -2.0596771 0.95497227 -4.154591 -4.1832075 1.3098848 -5.5556736 5.4321384 2.674702 -1.2310435 -0.04458937 -0.7055196 0.65112984 2.7944312 -0.8129994 0.57873046 -2.468196 2.677573 2.5215135 -1.677635 -4.3107414 4.045074 -0.86651254 0.84776133 -1.2981743 4.6456394 -3.8059459 -3.375829 3.0608332 0.5713395 1.4242356 6.750644 3.160926 -1.9692118 -1.5702549 -2.3496916 0.39697012 -1.4666808 -1.1497957 0.8600306 -0.4170406 1.2265372 -2.1791403 2.9812458 2.6234047 -1.4832575 0.29105195 2.2074428 -0.99062216 3.6390874 2.6087081 0.62471765 1.4644616 1.1233523 3.6897888 1.4413129 2.9236996 -1.7282844 2.2905927 0.12178528 -0.48175836 1.9226812 -5.391282 -2.8167026 -0.08083168 -6.2809563 -0.9560821 0.70810467 -2.255636 -1.3616086 0.023718297 -1.6446528 2.4663794 -1.6845763 -1.7958876 3.7501194 -0.80328965 2.0371695 -0.70721835 0.724367 2.2788472 2.1810143 -2.1906657 -1.520021 -1.7848742 2.5925205 -1.7188786 -0.28510892 0.76198286 -3.6009634 0.024395436 2.979891 4.6898785 3.4295826 2.8563511 -2.0809174 0.39973575 1.2802796 -5.5192957 0.76780796 -1.4309156 0.6677338 -1.4618438 -2.0800402 -1.2316502 -1.5999401 1.7970276 0.60859823 1.9701859 3.1411757 1.1164782 0.7648071 -0.7674519 2.3726728 3.762419 6.294381 -4.482959 3.6883557 0.98730445 -4.4538126 -1.8120474 -1.6242386 -1.7930801 -5.3247 1.3452939 4.8831825 -2.2865052 -0.18324472 -0.1815138 1.0202059 -1.1302043 5.9121413 0.6681394 3.4404433 -6.0747046 -1.9591496 -3.8402634 -2.875999 2.123861 2.714467 0.31009266	Ovothiol B zwitterion is an L-alpha-amino acid zwitterion formed from ovothiol B by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It derives from a L-histidine zwitterion. It is a tautomer of an ovothiol B.
16133798	-6.6118894 44.80218 -4.397123 -84.84242 -0.93337977 -85.1196 -21.739914 34.513306 -49.7576 16.370794 41.6525 -83.53229 5.074182 -27.22332 -18.783659 -48.622395 -7.6623726 -11.429019 -75.1048 35.051903 -84.23422 -48.13537 -33.02193 -73.28667 -37.8667 27.57686 51.27441 50.617485 -42.640305 -73.303116 7.0534678 -42.82928 -5.452945 72.53551 41.747112 42.688183 -14.002461 38.887093 -5.8458405 86.959335 -23.663647 -12.877487 -25.670732 -14.000018 -106.195015 -18.390556 5.0368724 28.711937 -22.650377 69.68722 59.11848 25.916418 13.328462 49.38294 48.45878 -14.622742 51.49059 10.006372 -16.429174 -28.870516 -1.5225947 -40.5838 71.402306 43.285015 -53.54652 38.758118 56.989235 38.916832 0.8139684 3.2444491 0.7547589 65.3282 -88.38812 -7.1464324 -36.806572 -6.4845424 -53.870377 -1.8090308 27.014986 78.85225 -76.41662 -44.53936 -36.958885 75.44288 54.35212 -36.783077 11.913227 41.25495 74.67787 -7.5669947 -14.62499 6.2276945 -14.614115 44.75179 -15.034805 26.650164 2.9695868 -5.4277163 -42.807243 30.050035 20.881336 14.5943985 -51.360744 -38.625916 17.462946 -33.77533 -26.671993 -5.1560426 -15.177528 84.9234 -69.54585 -53.49447 -71.82215 18.622799 28.431143 -26.145092 31.451061 55.66489 24.61526 70.6992 42.92574 -11.53157 -51.376167 -3.6375093 53.50172 -91.30145 116.58182 102.625305 0.43911254 45.038563 124.86802 -6.7459593 -76.31831 82.86131 68.22512 -26.837864 -22.36792 -12.04365 122.50694 11.63209 -19.486837 -45.850574 17.240341 70.81078 85.018166 -104.42536 -19.447754 55.016323 -78.67038 -6.7550316 20.041079 -6.3129683 -61.8803 33.69307 -11.587272 -24.81534 71.55024 38.687904 78.20398 -51.434525 -93.858215 2.2678103 -53.896202 -71.06804 34.72642 -68.75741 108.83421 44.429684 -52.978477 -3.380522 -37.37743 61.405453 24.472036 12.815415 -6.3176785 -48.762543 101.8903 104.5979 -110.83162 -127.708 67.71456 -15.135442 -40.05336 36.458393 69.82331 21.219471 -30.105206 27.054968 42.11288 67.45636 85.62585 76.24135 18.29804 -47.385643 -32.854637 6.6891656 39.948837 35.47244 19.730963 -10.257555 -35.436115 -55.14702 26.735 65.43617 -14.379761 -20.160223 56.384964 32.698547 45.647705 47.173054 17.890554 8.595539 18.724682 -20.125141 35.544807 43.688602 -68.906586 -2.8497524 25.395672 6.194895 16.71854 9.634451 -53.861797 21.977823 -103.86352 8.49655 -19.69178 16.197136 -68.14763 47.718437 -5.6068883 20.360594 -78.44449 -37.618412 37.811047 29.50484 58.462936 -3.2426136 -4.661407 10.763563 38.091457 10.291804 -9.485194 -14.732137 24.871687 -37.420933 4.647749 -8.781135 -45.78662 29.839802 89.93095 33.01933 -6.7631397 46.44645 -40.53868 13.122651 81.99383 -35.956295 21.703257 -18.327688 16.925306 -60.28639 -34.346294 3.5621276 10.925889 15.87283 28.119854 46.78092 73.30661 -29.413763 -20.390875 -11.891809 24.300406 47.998215 73.58754 -29.84712 -3.639902 15.687244 -25.536375 -21.727863 -64.438805 2.8138323 -13.439177 36.395157 77.92755 -4.3962336 -1.7362838 11.705384 42.987823 -22.92708 98.66031 -13.959983 59.17569 -43.566895 -21.373323 -77.785965 18.32095 5.5797176 38.944397 37.1537	Astressin is a 30-membered homodetic cyclic peptide comprising the sequence D-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-Nle-Ala-Arg-Ala-Glu-Gln-Leu-Ala-Gln-Glu-Ala-His-Lys-Asn-Arg-Lys-Leu-Nle-Glu-Ile-Ile-NH2 cyclised by an amide bridge, formed by condensation of the side-chain carboxy group of the Glu residue at position 19 and the side-chain amino group of the Lys residue at position 22. It has a role as a corticotropin-releasing factor receptor antagonist and a neuroprotective agent. It is a homodetic cyclic peptide and a polypeptide.
72193745	6.0299397 13.279048 -1.4288882 -0.042906493 0.68084836 -13.840072 -0.33616722 8.522282 11.251399 3.5499694 6.074156 -5.8439665 -3.7726648 15.13019 1.8195122 -3.118345 7.0955825 -0.30741233 -21.845808 10.942812 -9.390401 -13.98754 -10.816773 -3.8183577 -9.938091 0.60251606 -0.9884026 11.487969 -2.4030266 -8.647404 -0.15720081 -0.8943098 3.6320372 8.88492 14.898362 2.9818938 1.9564557 8.163612 -5.192081 -3.0329437 -6.7581806 5.068217 2.227585 -5.8608556 -6.2769213 0.7103241 4.8566747 -0.3279139 0.6847719 4.2416663 12.223384 -6.141072 7.9520555 4.1403008 9.444958 -3.2707083 -3.2245302 -2.728282 -9.077927 -2.2911131 3.0939744 -2.8068419 1.6710162 7.888813 -3.9058473 0.10652063 2.7131138 6.3207264 4.6111627 -4.865302 1.5302541 4.6970196 -10.381231 2.8228498 0.8643675 -2.6831877 -13.883326 9.749658 5.521273 5.7179737 -5.8743668 -8.401587 1.8995214 2.7950902 -1.8164514 -2.7154589 10.219418 2.7613146 9.682017 -8.256433 -2.6803482 1.4877865 1.6620454 1.1345153 -7.8319263 2.0536857 8.198899 -0.46056557 3.0210056 -2.5364888 4.0984507 -1.0233874 -12.466651 -1.7000009 7.166221 0.030088423 1.0946018 -5.7091403 0.658682 10.133347 -9.791758 -2.3698776 0.04094189 -0.76144737 13.744286 -3.0421324 -0.82467437 -1.9810467 10.193728 5.872167 10.902347 0.14815821 -16.684273 -3.7104428 8.971993 -17.280624 17.44963 7.8611164 -2.9289517 11.189334 5.608752 2.7604327 -15.042474 12.016405 20.37041 3.626747 12.612758 1.853896 11.618977 15.911276 0.7204387 -3.6813674 -1.9209936 6.4489346 17.622849 -5.396539 -3.1377554 17.967196 -11.42163 0.5558043 9.510754 3.7119887 -18.703186 -2.27716 -1.9183319 2.5274599 14.286661 9.899744 9.893976 -7.091355 -10.27694 1.8848413 -17.314602 -2.5013092 3.2063146 -8.932549 20.203613 7.1644363 -12.767658 -3.2180195 6.1855516 8.07043 8.07113 -4.9478855 -2.0183027 -4.147472 12.599471 8.244355 6.326298 5.0052094 -4.06952 2.522415 -6.8700285 -1.0843807 3.8369684 -4.8681064 -0.2034115 -1.871088 1.4808908 -2.7059228 6.7974653 7.63434 2.5641382 0.24950534 -4.4095993 4.763143 2.092759 -4.3253093 -4.700403 2.2635758 -3.988954 -7.478255 5.8598633 11.341136 7.28936 6.045347 0.32722944 -3.9870393 4.97481 8.875097 4.2071786 -0.031390935 -4.526786 2.4027631 -3.628987 4.4967003 1.3587561 2.8961139 3.1319373 -4.0282707 -3.7747836 -8.219527 -4.3835306 3.3930705 -6.097766 -10.287318 -4.874738 -3.9260912 1.6314765 -4.466661 0.6853046 5.820569 3.2970772 0.6945288 -3.6949914 -1.241177 10.031157 -1.6170052 -4.5615788 -5.2139244 1.1391016 -6.2930026 -5.7931166 -3.023886 7.2376685 -1.4329492 3.5569437 -1.2791806 -0.75713766 -3.2181714 5.6162953 5.301077 0.7585466 2.1212955 1.2209727 7.3414526 1.9077841 -12.679348 -3.6642175 0.14515482 -3.454621 -1.9358382 -3.2588208 -0.09207242 -0.4944101 -4.577205 2.0270724 -0.34027147 3.2689037 -0.5807204 2.766156 2.6296463 4.053349 -3.3151958 12.840674 5.496111 2.7349281 -8.492356 1.152844 2.6800976 0.19439405 -8.194046 -5.528057 3.0568817 6.3204746 -10.937054 -4.2271657 -5.636509 8.021588 0.8183964 0.50078416 -4.9148245 15.352045 -5.7246404 1.5192931 -10.4893055 -4.1078634 0.0677799 1.5505334 6.489528	DTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It is a conjugate base of a dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose.
91850056	-2.3951101 13.093312 6.731339 1.0781566 1.9986026 -32.748795 2.1876273 -1.1682266 19.748755 6.322826 -2.3242006 -9.43559 -16.115318 12.814996 7.854793 -3.9012778 8.152429 -12.650951 -40.048553 18.409771 -8.892213 -23.038198 -17.272375 -7.960361 -15.782246 5.3320117 2.066593 8.855332 2.557798 -8.573207 3.112273 -1.5584369 5.817753 14.369279 28.564732 -1.4417418 -9.07423 15.776126 3.0108638 -0.3060758 -19.55894 5.2432795 -3.1085331 2.7348526 -4.8283195 0.81115484 -1.7992774 10.534006 -1.8709273 33.05382 10.147627 -4.8529987 15.067273 0.58118373 23.323156 1.4224386 -6.828493 14.261174 -6.2520823 -3.5403802 5.813363 -12.021425 0.64659154 9.435177 -8.714732 -1.7820249 5.457657 7.9224415 -2.949516 -13.039863 1.5984046 8.589204 -13.641285 7.4048724 1.8155735 -10.276915 -24.809885 19.33738 -2.8117783 3.6899886 -12.568965 -11.742137 -7.7235847 4.0738945 7.4624934 -2.3234706 15.30069 4.3550444 11.825268 -6.657619 -1.1812482 -2.0253892 -1.148726 3.4466257 -1.9870236 -8.799863 13.249569 5.1366296 0.07957539 -5.330383 15.180954 -0.5403396 -21.554453 0.08634795 16.236675 7.1546254 0.9475555 4.0096807 3.2095914 5.8711467 -10.563163 10.228306 8.172823 -4.3313518 24.34729 -15.398936 -7.1537004 6.653796 16.979643 12.432838 15.708462 4.468315 -20.948887 -5.557436 8.23167 -31.190674 24.449186 11.814448 -20.445877 12.133289 -0.092975736 5.4344077 -16.69638 24.00428 35.358208 7.521323 10.216063 -4.729304 21.532019 20.818956 -13.168955 0.82835424 7.244358 5.7089725 35.468548 -9.04564 -13.766655 25.59102 -20.136803 4.658474 16.479702 6.3881683 -13.954393 5.04845 -1.755664 11.866889 29.509851 15.493211 29.792845 -7.0648875 -27.24405 1.755933 -12.797328 -0.6357584 9.425158 -4.048504 46.02477 10.905157 -14.269131 -0.6412574 12.475156 16.979351 12.990169 -5.703956 -4.490084 2.732584 18.837912 17.267784 -3.849675 -1.6265404 -18.290245 3.8681097 -15.965496 -1.5086895 2.9240046 -6.2830787 7.4246297 -15.313126 5.4690604 -2.9882817 10.224239 8.539819 3.1097314 11.268755 0.7067535 13.412213 1.6548768 1.6359234 2.9957972 3.0312238 1.9301437 -2.502176 9.23306 20.072582 9.865339 -1.9916984 -5.6692443 0.7350925 -0.953659 13.23541 3.7185583 -3.1752698 -13.34496 -6.3612466 -8.967508 13.3923435 -2.6914485 1.2925527 7.933339 -11.783661 -4.34271 -4.729129 0.7774087 15.587451 -6.167575 -17.07557 -16.77427 1.9949293 8.719973 6.0530596 1.052891 4.1446466 5.976844 4.4052887 -4.939995 1.7382433 19.504595 -0.7232447 -20.932867 -9.474251 -7.0619283 -4.8973565 -1.9680636 -1.4809011 13.792106 4.3374796 1.782281 -11.931776 -2.9865623 -3.3556497 4.6775894 5.105192 -11.072741 9.948184 12.423882 15.164778 -0.68182194 -24.959066 -11.308944 6.2914453 -12.901285 -9.368292 4.641788 -1.1062587 3.9459338 -7.861997 12.809297 7.5903473 14.006932 -1.5781145 1.1448001 2.3080742 0.79572266 -0.43216974 24.672842 24.025364 -0.7939015 -11.427081 11.205169 10.168259 3.635599 -7.2511683 2.451357 -0.6882038 15.393566 -14.659337 -9.886556 -7.3106575 18.894459 5.964985 5.423757 -9.42112 27.832155 -1.3361217 7.743309 -21.877613 -2.7873836 -6.0627313 12.0166 6.1749663	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN is an amino tetrasaccharide comprising a linear chain of three alpha-D-mannose and one N-acetyl-alpha-D-glucosamine resides joined in sequence by (1->2), (1->6) and (1->2) glycosidic linkages.
520384	0.42351818 0.7089449 -1.0381285 -0.7173524 -2.9289045 -2.3096216 -1.9832046 -1.18024 0.69344974 2.9454951 1.0858048 -1.9238205 -0.5698744 3.8051264 2.1546817 0.29078752 1.9867266 -1.4984372 -4.385362 2.3851385 -3.4042194 -4.2024155 -2.8047721 0.46737123 -2.3626385 0.274115 -0.58359563 3.778587 0.036817 -3.039627 1.1176821 -1.5871282 -1.6703055 2.7435112 4.591284 0.15247366 -0.8126999 2.0375667 -2.0815303 -0.43693334 -0.7660068 1.5914549 2.81849 -2.2064404 -0.3912897 -2.1913118 1.0784587 -0.5591929 0.13893855 2.9358473 3.5491512 -1.923972 2.650452 -0.63848287 0.9024317 2.0949583 0.38469094 1.2754481 -1.2513075 -0.86885 2.5414622 -2.7797565 -0.46731663 4.5958467 -1.9979256 -1.0084834 1.6905508 3.0921648 -0.17911468 -1.4023862 -2.0868275 2.3582726 -4.5507927 -1.0413582 0.8287293 -1.213944 -1.0193541 2.7682052 1.1766284 3.6434062 -1.1445329 1.2181756 0.0031100735 3.4493756 1.6627365 -3.4614239 1.8475839 -2.2711575 3.9657578 -1.1862147 0.16479895 -0.1994982 -0.3934222 -0.08943128 -0.72862726 3.375185 -0.48881584 1.3943193 -2.0472605 -1.3395414 0.39600378 -2.9462788 -2.0809965 0.27496147 2.5511365 0.6129311 -0.68700755 -2.4780445 -2.5863998 2.0834072 -2.1259975 -1.1497147 -0.33800456 0.039690524 2.3234203 -0.96752757 1.0056164 0.66516924 1.8063555 1.559911 0.5725576 0.6456184 -0.9227479 0.7834614 2.7571087 -4.2916627 4.284553 2.3279254 -1.5016563 2.3337357 3.3231916 0.4410028 -4.589525 1.6793318 3.2474995 0.6719016 0.40841463 1.3806477 2.9223924 2.6515508 -1.6338028 -0.3288798 -1.4961231 0.625712 1.7479639 -2.6950233 -2.1228619 1.1450454 -1.8508774 0.24489291 -0.97928745 -1.4739976 -4.415939 1.8219554 0.59958136 -1.5495169 1.6183959 1.658978 1.2297167 -2.0575354 -1.1735853 0.08861644 -1.3590233 -1.2091478 -1.5020375 -0.8029218 3.2794611 2.081984 -3.720512 -0.8992038 -0.18443692 3.3991942 -0.027166396 0.9386007 -0.3614939 -1.8772154 0.28153238 2.7359629 -1.2474341 -0.67259204 -0.007369323 1.5307913 -1.8037484 -0.14762814 2.0169911 -0.775262 -3.773798 2.8877492 0.63600117 2.0993018 2.3895085 2.334488 0.17348783 -1.6977172 2.022707 -1.2025791 2.5978644 0.6599552 1.4471965 2.0866382 1.7549784 -0.3539418 1.4225383 2.962347 0.24976903 1.2815583 1.7548635 -1.7873911 0.94462377 1.4256116 0.1808129 -0.21937534 -1.266512 -1.4412841 0.44048628 0.97060484 -0.15386665 0.8610489 -0.7828991 -0.47559512 0.97514564 -3.3864458 -0.5580423 -0.2603587 -2.376376 -1.4208056 -1.4029876 0.45523348 -0.015074968 1.9536582 1.7174579 2.3887622 0.9634411 -2.0772777 1.3129115 0.20520413 1.2016654 0.23442924 -1.137128 -3.2444787 -1.7184116 0.7403586 -0.571826 0.9687 -1.0513228 -0.9379631 -0.71377176 0.48136905 -2.2721057 -3.2976904 1.3071821 0.5762856 -0.20072818 1.6309566 1.2792776 1.3781226 1.4591472 -0.5315811 0.344392 0.9762463 -2.5832098 1.2608094 -2.6580453 0.2741415 -1.5280417 -0.47180152 0.81104285 -1.5862244 1.1802855 0.15473182 0.53144866 -1.435163 -2.51627 0.806221 2.6154785 -2.2814567 0.96535516 1.46495 -0.20952663 -1.7724586 -2.9523034 -0.056721196 -0.7384956 3.1272998 1.5464501 -1.4131136 -3.6365385 0.67423177 1.8913478 1.1052727 0.6793659 -0.77858424 4.3696456 -2.0360188 -2.0032277 -3.8511865 0.49492723 -1.4319782 -1.3025444 1.4231654	Beta-thujene is a thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 1 and 4 by isopropyl and methyl groups, respectively. It has a role as a plant metabolite. It is a thujene and a polycyclic olefin.
25245426	9.825798 21.40952 7.6386404 -11.758554 7.406673 -24.954704 -6.19841 18.90813 1.3933823 15.9563875 20.349087 -17.323954 -0.10464765 5.7295628 4.86081 -13.498648 4.978084 3.6094158 -35.157322 10.425143 -23.068647 -19.065266 -17.63427 -23.607893 -18.057146 12.560741 4.459211 22.395325 -11.72706 -18.083462 -0.7458502 -5.6302853 1.5799645 18.440748 23.578661 11.595605 1.0473943 26.768732 -1.6735624 9.4550705 -13.9500885 -7.215496 -3.9975617 -9.247587 -22.868288 2.088119 6.729456 1.412595 -4.7949185 10.283847 26.278713 1.4171296 17.760883 13.873486 20.455643 -10.683559 3.3993113 -3.0941958 -8.413608 -13.840807 5.035517 -18.1528 8.413355 20.566254 1.7543806 -0.4179278 7.0158033 0.25696385 7.769519 -1.1484224 0.9193975 5.423073 -21.58003 10.24771 -3.13979 3.1414635 -18.372736 10.983493 7.491987 6.0073214 -12.138596 -11.272201 -0.6357134 12.12532 3.3946218 -2.230986 13.947197 9.814418 22.635237 -12.786051 -2.2409792 3.839117 10.941129 1.3162041 -7.7606797 -0.60547435 15.508915 -1.464385 9.240572 8.298255 12.54434 11.373859 -13.415228 -1.4404981 -8.837875 0.94844514 2.2316446 -1.5520003 11.129255 26.598665 -21.061274 -0.74844056 -17.43042 -3.880971 15.178419 0.39164197 -4.5814443 2.4926803 17.872849 18.853693 27.27865 -0.9608743 -26.5373 -0.5538655 14.657464 -33.355217 31.735884 22.581537 -1.6573248 25.020773 20.060955 -5.793841 -18.80601 19.789385 27.975176 -0.40693283 11.20369 1.1826181 33.584137 15.021256 -4.6404824 -5.120943 4.7726235 19.166632 32.343548 -31.599318 -7.443561 32.43147 -27.369028 2.949789 15.50185 1.0468003 -26.791105 3.2149737 -8.545576 6.798229 19.867207 26.203041 31.260746 -10.880273 -19.786657 5.1123548 -23.040834 -15.238835 14.704239 -10.800551 28.056301 18.068233 -20.86013 4.0105257 9.4607725 17.232279 9.49267 -6.0496407 0.067328125 -6.9659386 30.997326 11.99313 -6.52149 -13.309658 2.3922825 0.99303013 -9.28345 -2.5933914 16.109894 3.4061463 -4.483946 -2.9784496 6.8870416 5.5323505 14.780484 21.076212 0.059639845 -3.5442195 -7.5465837 5.9533863 3.5266573 0.9412266 0.8513289 -0.217933 -12.843973 -10.863378 13.034515 18.542486 3.8469758 -1.3510264 3.2024913 -3.3189645 13.503055 12.68856 -1.2293382 3.0474262 3.9785342 -3.4286323 0.06816149 8.470515 -7.7257466 5.120149 18.431581 -2.864998 -4.804059 -3.3182273 -12.469231 9.913925 -28.034014 -8.455836 -7.3199706 -0.96695846 -3.1296544 2.666229 -1.1581459 13.797496 -8.429703 -9.589283 2.4593394 2.0959074 25.534655 -5.340267 -4.4781075 -4.667406 6.264898 -2.290793 0.81325996 -8.693391 13.895971 2.0476706 4.6986136 -7.2553463 -6.013165 5.6470227 17.841976 6.431413 5.1964893 1.3898008 -0.9546662 5.6114235 9.593617 -23.332653 -9.910627 -7.856079 0.66086817 -11.534604 -3.879245 -6.2049193 10.378978 -3.647443 6.396688 -0.71138644 15.068628 -8.090099 -4.0291886 3.6028914 14.920324 1.1038665 20.954714 12.771837 -2.7712834 -14.856122 5.8492846 -0.022329211 -1.4403523 -6.572839 -11.492715 -1.212417 18.950865 -4.588778 0.60625696 -9.125274 12.083523 0.19496603 21.479229 2.7033064 17.616991 -6.0130696 7.0728087 -19.56236 0.8412373 9.340831 7.864408 10.448195	Oleoyl-CoA(4-) is an octadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of oleoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an oleoyl-CoA.
91666410	8.491941 14.48615 5.523851 -12.977053 0.8839632 -10.139851 -9.598378 8.022483 -13.70702 11.632497 21.177277 -12.708866 5.9142923 -0.9178064 0.1305187 -8.507365 3.8466039 13.34483 -21.053085 1.4944707 -7.393257 -4.477216 0.10881595 -21.413391 -10.005398 12.322737 1.1482894 21.441933 -12.06016 -11.59493 0.31240442 -9.979157 -6.071835 9.805978 22.40819 13.272682 -4.14131 24.150421 -3.3517349 10.425719 -1.6591133 -18.687815 -4.207117 -6.900068 -18.870058 4.5967827 -0.31943733 3.9502237 -4.7916346 8.704905 18.443754 8.512652 14.691501 10.801692 8.755422 -14.792028 -0.65585595 -1.5919173 -1.7991714 -8.940427 -0.51232356 -20.357157 0.14568852 25.596148 10.655639 2.7386584 2.4525123 -3.8938766 11.399422 -12.068118 3.8557308 -2.6216598 -10.327365 8.124096 -3.9040394 5.793458 -6.5794215 15.677458 7.102067 4.1826754 -10.451767 -1.3215162 2.856513 15.522038 2.713107 -0.8340143 4.774294 4.869087 25.093338 -15.060103 4.173938 8.713068 15.304838 -6.2398305 -4.347009 -1.75022 4.6480436 -0.45332634 10.474515 11.716324 11.414383 7.422422 -10.808716 -2.6845503 -18.82258 9.533361 2.6090865 -0.40282413 9.806649 18.516232 -11.574256 5.285776 -20.358833 -5.6620846 2.3507473 4.1063805 -11.752134 8.838263 14.099895 17.869423 28.494764 3.029907 -5.5124335 0.47081274 14.867624 -37.06791 19.173851 26.662392 -3.1765397 19.781723 22.339298 -15.389088 -9.4493685 8.900603 17.114637 -6.296989 9.621969 2.8666673 25.173203 5.8056507 -9.515712 1.0285513 2.4909325 8.838733 20.795414 -31.468828 -7.141356 23.903595 -17.785578 0.23789868 3.0739975 -0.1364826 -17.782091 3.0783596 -7.2305446 6.8531847 6.3231354 21.193989 30.296455 -4.7554536 -21.363188 8.789189 -8.979767 -12.89953 18.247591 0.7443637 8.310145 19.11178 -11.594164 14.144573 7.8648496 17.063925 -1.784728 2.9416454 -3.5685675 0.311099 27.088203 7.433273 -15.877714 -18.141848 0.33294982 5.6057916 -8.886896 0.004044085 13.323719 6.9982247 -4.208417 -0.82715124 10.665565 14.823153 2.6397653 26.391304 -1.3127223 -2.2379372 1.0927842 6.1116714 8.11556 10.332528 8.456863 4.906337 -10.340154 0.6632444 7.3131266 4.7391014 7.51005 -10.484206 1.1378715 -4.082849 3.9348383 0.6394563 -10.640783 0.4272636 11.277631 -19.143633 1.8376791 -5.33095 -3.6635509 -7.145049 18.428402 -6.8917055 -8.444676 15.5972185 -12.113371 9.196391 -35.047028 5.805718 -13.047745 -2.6005607 -10.935343 11.1665 6.155356 6.022428 -5.964633 -10.8451805 4.6190615 0.31412768 24.369064 -4.5394273 -12.491213 -5.7464128 -1.8840733 -3.3476489 5.842025 -6.877438 5.220981 8.830922 0.164206 -1.2408324 -6.44022 21.629948 14.2325115 -0.53517544 -0.66247195 2.0080674 6.5178585 -7.784928 15.405213 -13.176146 -14.817104 -9.330887 7.6162214 -9.368186 -3.2223527 -9.130726 11.590115 0.66534734 5.994423 -10.023844 15.970708 -6.996629 -9.930793 -4.86443 3.0826638 2.1656468 1.765138 27.2153 -4.1042724 -7.075392 16.145947 -7.576863 -9.182937 3.1561837 -10.205176 -1.2323456 17.32152 11.921867 4.2120724 -9.5746155 12.477047 13.17532 13.052914 5.3629484 11.664872 -2.7202375 11.053504 -7.6445923 5.8876405 2.8711312 4.0912476 8.116482	1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate(2-) is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate.
22495148	2.7521915 2.345728 1.841779 -4.3499885 -0.33127993 -3.1362665 -2.2052093 2.840138 -3.989511 2.9738169 5.4568615 -4.1769724 2.085619 -1.613265 -0.68665725 -3.0018635 0.27143312 2.7468395 -4.9528365 0.104852825 -2.8578057 -2.6870086 0.060004935 -7.486415 -2.137277 3.767926 1.4968833 6.1891494 -3.3980253 -3.8736935 -0.5465257 -3.4364293 -0.7154989 3.4147575 5.275211 3.322621 -1.6459445 6.734392 -0.520297 4.689272 -0.8251709 -4.776409 -0.018122934 -1.3411204 -4.3982143 1.2444788 -1.0126523 0.65350354 -0.9002367 2.1567283 4.759399 1.9481643 3.0612164 3.677383 1.887666 -3.3688483 0.4377817 -0.6459651 0.080504715 -1.6888907 -0.26377785 -4.6592674 -0.24626143 6.4198065 2.9711246 0.8045884 0.16592152 -0.59953755 2.880734 -2.8260088 1.2768444 -1.0179567 -3.498302 1.5397278 -1.9909275 -0.05849152 -1.9001533 3.2970586 1.3556929 0.924436 -3.5574002 -1.5229362 -0.046323 4.1989822 1.133666 -0.38399705 -0.6126189 1.1665838 5.3702526 -2.8883471 1.309469 3.5436046 3.0936894 -0.34204832 -0.57150036 -0.43458167 0.8221062 -0.5046313 1.9405267 3.29454 3.076422 1.2209775 -2.8328512 -0.49054262 -4.7671037 3.2649636 0.8002463 -0.43083316 2.2105873 4.4672623 -2.275235 2.3624587 -5.3857512 -1.9721446 1.3638604 -0.24060208 -1.4618224 2.6890159 3.8417625 5.1218534 7.189152 0.4926009 -1.1874224 -0.93084186 2.5461843 -8.401763 4.12933 6.014049 -0.100284405 3.5757363 5.453069 -4.5423803 -3.4550974 2.516582 3.5548065 -0.82967544 2.899157 0.5231815 7.4358835 0.99561465 -2.3655965 0.82460475 0.07447872 2.8531883 5.3643003 -8.710688 -2.7302194 5.6671705 -3.1874392 0.1718204 -0.08192097 0.0325536 -3.936262 0.87919885 -1.6505947 1.1353124 1.9820819 4.722064 7.482369 -0.9210301 -6.079885 2.414961 -1.8028911 -4.03143 4.431971 -0.5849117 2.4669638 5.9248276 -3.178698 3.5771937 1.7086685 5.633244 -0.80792534 1.5888071 -1.2435933 -0.078859806 6.4093175 2.7295742 -4.73374 -6.0660934 1.5038642 0.57405263 -3.173572 0.5778702 3.2896304 1.3114784 -2.4678924 0.56196296 2.029049 4.5800085 1.6481993 7.179642 -0.81839144 0.0017278343 -0.41950247 1.7728864 2.4442577 2.6449435 2.8531435 0.9494394 -3.2891047 -0.040752627 1.8106954 2.2120745 0.13772786 -4.047083 1.2093948 -0.54693747 0.9483446 0.06353307 -3.2165403 0.016832046 3.3756728 -4.9810843 1.8699584 -1.7081884 -3.1787379 -2.8265274 3.7911155 -1.4231948 -1.2573655 4.322182 -3.908512 2.9173458 -9.228828 1.9351127 -2.405759 -0.22211573 -3.2254074 3.2381454 0.36695844 1.5554136 -2.3979115 -2.4907107 0.5854204 -0.51845074 5.489274 -1.5512264 -2.8431199 -0.41893983 -0.40702137 -1.5571501 1.0876358 -1.400095 1.5926801 2.0495055 1.0399013 0.04168309 -2.5398312 4.3657904 3.7189662 -0.031913847 -1.0821975 1.3254629 0.81379026 -1.9819982 4.2249293 -3.6107223 -3.2168334 -3.525553 1.5593561 -3.049788 -1.3350049 -2.6135345 1.8220685 1.234404 1.4696577 -2.9102125 4.4125404 -1.704657 -2.5062797 -2.3457136 1.810775 2.7449079 -0.8182516 5.4985266 -0.7763466 -1.0517708 3.1343043 -2.4260387 -4.027036 1.0776502 -2.3406374 -1.2491525 3.7550876 2.8718953 1.437398 -1.4812732 2.9878588 3.7006342 4.9924517 1.8729268 2.5001295 -0.54657906 1.523242 -3.3210528 2.1535258 0.16476387 2.3611038 2.8524275	(E)-dodec-2-enoate is an unsaturated fatty acid anion that is the conjugate base of trans-2-dodecenoic acid obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an unsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a trans-2-dodecenoic acid.
493570	-0.038486876 12.131349 -3.5445485 -5.515009 -3.7339327 -5.6494217 -9.000892 5.4571633 0.27779818 1.7918823 9.388366 -13.557182 -1.0181342 17.039095 1.3092711 -2.8171468 2.387524 0.2789844 -18.361818 5.64299 -6.9953246 -6.3861427 -2.7584035 -6.395207 -4.2172403 1.4448303 0.429217 7.4268537 -3.1696053 -9.642975 2.1477048 -2.284442 1.6480054 9.332016 5.7413917 8.276933 -0.28707626 4.2053237 -3.6376781 -0.43048954 -0.41135463 1.3947054 -0.44246253 -6.548462 -4.3762054 1.7720989 6.5926766 1.1597705 1.1304843 6.161703 7.6215286 -0.6381951 2.485144 6.2853026 0.6073594 -2.296517 1.8021924 -3.670387 -4.9607344 -1.9575942 -2.607241 -3.6951215 3.4220152 4.180269 -4.614052 -2.0233707 2.0489445 5.130228 -3.0498085 2.0210488 3.2146552 3.101274 -4.8756857 -2.9958255 -4.8103952 0.5519085 -5.2322416 7.416797 8.472892 7.950031 -1.986229 -6.8736615 5.1355824 4.1598063 -1.6677545 -1.5114549 4.5264254 3.8116186 10.07566 -6.395847 -4.5943513 -5.8660226 0.63098186 -0.052731574 1.7432435 8.15598 0.4643313 2.3724544 -4.161489 3.2964551 -1.3589417 -6.1679435 -9.3773575 -3.664642 5.236441 -3.8430653 -0.703778 2.9864037 -0.7520951 3.2938097 -4.1526446 -5.3500566 -5.7858443 -5.258625 10.021185 -4.3044763 0.981678 2.8523352 3.9548283 8.586483 5.330599 0.88450664 -12.5203285 -2.5815778 6.4782715 -5.3959055 11.453284 7.3603115 -1.6671559 4.591172 6.852931 2.7687018 -11.8580475 2.1592221 14.403825 0.54231656 1.536066 -0.15009058 11.032704 8.945109 -4.2053475 -4.618558 -3.1460674 7.084222 11.736815 -6.9723296 -3.8295012 6.9223766 -6.6983 0.31130835 6.478029 0.5392382 -19.490213 1.8975699 -0.860668 -1.4869722 8.191677 5.3105927 3.3459456 -8.830551 -2.2403073 -0.77399033 -10.407487 -5.0826516 6.0307164 -5.9132185 11.800971 3.430115 -0.1144411 2.2472763 -0.5777204 0.30492157 7.8451204 -5.315718 -0.28832266 -1.1017913 9.164393 6.720677 -1.1067871 -0.40452656 1.3811774 -2.5186734 -4.7015433 1.2088777 5.514895 -3.0937176 -2.1707513 5.6240177 2.0225105 0.46332553 8.481089 3.323501 -2.1584985 -3.964326 -2.370911 0.6145102 -1.9933512 -2.8391852 -1.7500095 -2.9202988 3.4492016 -3.7208905 1.8057957 3.216238 2.5017354 3.7000513 -1.6266419 -5.028969 8.000808 1.6533123 4.598402 6.887829 3.8784604 9.105531 3.1185675 4.361652 -0.3865352 7.141005 -0.22285172 -4.074245 -0.0911264 -11.9347925 -5.497653 -0.3357553 -11.184977 -2.1454241 5.1841564 -5.7474275 -0.7319592 -3.564196 0.54330575 8.267514 0.20657808 -2.8323 -0.11348477 -3.5183277 1.9897821 2.816386 1.6653531 -1.7566292 2.2372568 -9.99649 -4.653024 -2.6446457 5.3432097 -0.014300436 3.0759397 1.7700696 -2.3147624 3.7412338 6.663745 4.846121 5.728851 3.7326055 -3.5369835 -1.805702 3.2255392 -4.406498 -1.22323 -4.788581 2.520241 -4.5243726 -6.686249 6.303222 -6.431 3.5308514 0.19267423 -1.2631723 2.0537565 0.90407836 4.2633233 -0.12503971 -3.5205398 3.7688785 12.75286 1.2687993 4.3516293 -0.8743658 0.891259 -1.3778472 -3.9283125 -4.2425995 -1.3407595 6.12579 8.776972 -2.5201907 -1.6883496 1.462517 7.2496815 0.27287403 0.25460234 -0.5407436 11.599593 -10.508565 -0.52603185 -7.9580965 -2.4964683 2.8083053 0.21448869 3.0515566	Riboflavin is d-Ribitol in which the hydroxy group at position 5 is substituted by a 7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl moiety. It is a nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables, but the richest natural source is yeast. The free form occurs only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide. It has a role as a photosensitizing agent, a metabolite, a B vitamin, a food colouring, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a riboflavin(1-).
72551565	1.1779519 3.046766 1.791039 -5.0280633 0.32209235 -4.5204706 -0.8982367 3.643101 -3.0004 2.6860514 2.480995 -5.825643 -1.2638512 -1.9518237 -1.5288156 -3.0112846 -1.4710348 1.7777067 -5.451952 1.101686 -5.2301526 -4.164774 -1.2685142 -8.334915 -1.7470565 4.3747506 1.6741233 5.199781 -3.0276406 -4.079935 -0.18840662 -4.2345552 -1.1078142 4.0028543 4.522752 3.5749393 -2.8369687 8.558191 -2.2078736 5.4620094 -2.8209903 -4.6825666 0.06120193 -0.2786784 -6.114214 0.9434645 -1.397768 2.2077293 -0.61516076 5.014131 4.2010155 2.334291 3.5941837 3.0524185 2.9303865 -3.5451953 2.3627295 -0.30482617 0.029089004 -2.1859908 -0.5097474 -6.3433475 1.9889954 6.139512 2.7420454 0.047511786 0.85317796 -1.1712956 1.4047853 -1.3990223 0.7438444 0.38265055 -3.220339 3.0439038 -2.8898485 -0.1518572 -0.75073117 3.433839 0.5097574 1.1207507 -4.6868715 -2.7575302 -0.188757 2.75616 2.0887773 -1.4153649 2.1591494 3.2802286 6.355584 -1.83756 0.31146508 3.475591 1.9278997 -0.45310166 -0.12753075 0.14693677 0.11107758 -0.33018133 1.4827992 3.4297767 3.710153 2.4018834 -3.930652 -2.275867 -4.648268 2.1662736 -0.3376827 2.0472517 1.8917317 4.9066687 -3.6652324 2.1220922 -5.0895467 -0.8382454 2.056649 -1.6008052 -0.21249062 2.2204926 3.0636604 5.5716352 6.866702 2.110454 -5.3982916 -0.8310878 0.7441816 -6.6806955 4.6324687 6.8193 -1.0363798 2.3692834 6.775133 -3.685778 -3.315893 2.4885225 4.1668687 -1.5126555 2.0392427 0.97137034 9.896383 -0.95487654 -4.897876 0.31587934 0.12771383 4.2924967 7.350103 -8.579325 -2.3420327 6.169686 -3.8839166 1.8267881 2.44757 -0.23920706 -4.8858023 1.2691789 -2.538919 2.5033588 5.3838744 5.9836335 8.2237835 0.12546006 -6.773113 1.3327601 -2.9141648 -5.0659 4.01441 -1.0523405 5.05 4.3325615 -2.9120326 4.575611 1.7343652 5.2078843 0.43756127 0.1753011 -1.4272954 -0.58235705 7.9234633 4.2715735 -6.206312 -8.831373 1.4330798 -0.025277235 -3.9951692 1.2440246 3.676281 1.9971576 -1.7205893 1.3046577 3.750552 5.5255237 3.2569919 8.366678 -2.1249597 0.83768165 -1.8479383 2.0795646 1.3185264 3.820938 2.3915157 0.003447935 -4.7439756 -0.91322243 2.81355 3.9840949 1.5587575 -4.661238 0.65097123 0.2472598 1.1603209 1.7254156 -1.1614163 -0.44665563 1.8405426 -4.7173185 -0.044829912 -1.4046963 -5.291087 -1.4701197 4.8443284 -2.549115 -1.7256502 3.2465608 -2.4679759 3.8878434 -10.929301 0.063797235 -2.5369365 1.8424916 -4.0116496 3.79006 -0.18398854 1.5877651 -3.4597175 -2.511652 1.5761875 -0.5263702 6.9274397 -0.05136606 -2.7232943 0.521547 0.61765206 -1.8460102 1.2424368 -2.3768191 4.658725 1.6282125 0.3514562 -0.7122154 -3.0509264 3.184803 5.249176 0.5667606 -0.8732445 2.4477227 0.048234895 -1.9482074 4.675094 -4.9110456 -3.5922155 -1.9316657 1.2151246 -4.612391 0.86412776 -2.2741477 3.030132 1.0764786 1.3033612 -3.39299 5.177444 -2.444086 -2.720794 -1.1558809 1.5692732 2.3877778 3.0996385 6.119032 -1.2314696 -3.509246 2.2874417 -2.6018343 -3.8477426 -0.6082686 -1.3690028 -2.199928 6.121699 0.5905273 0.7588476 -0.16060019 3.863864 2.0562756 5.616278 1.5774541 4.219858 -1.6660874 0.88678265 -6.7248096 2.1486924 0.00849849 4.1110578 3.841055	3,12-dihydroxylaurate is an omega-hydroxy fatty acid anion that is the conjugate base of 3,12-dihydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a medium-chain fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3,12-dihydroxylauric acid.
5282230	-2.6123126 5.227671 -1.0041302 -4.503405 0.16092722 -8.459782 -7.420196 1.6816702 -4.396271 2.1110258 9.7938795 -7.437645 3.421016 7.5407367 5.6424904 -2.473972 3.635279 0.65992546 -10.644258 7.9996624 -3.2454627 -3.3408582 1.4707531 -8.637817 -1.172101 -1.84391 1.3824489 9.448307 -3.0216088 -5.368635 0.7121757 -2.5441902 3.1933064 4.893898 2.1194065 6.462553 3.3307502 3.8383646 1.5270951 1.3211994 -2.4241812 4.1760855 0.20424125 -5.8016076 0.2531613 -4.308042 6.3673205 -4.9411435 -1.0328321 3.548452 8.520706 -0.3745535 1.8457913 3.697474 -1.0676311 -0.797725 -2.968504 -2.3674915 -3.3599844 -1.4735171 -1.7365674 0.085945494 -1.981934 4.049652 -1.6253695 1.7578396 0.64595425 0.39317885 0.66421664 0.97130835 2.8364604 1.9284279 -4.096548 1.701693 -3.92277 -1.6179475 -8.65879 7.9227324 7.068009 9.700975 -0.87722355 -4.9842453 -0.360178 2.116753 0.5688057 -3.1923995 -4.902915 -3.981688 8.815229 -2.151666 -2.525525 -5.058682 1.6248229 3.0458894 2.1995625 0.55721056 2.3115883 -1.9789333 -6.2913146 0.013066605 -0.3036522 -4.907835 -5.865157 -3.3562083 1.6885865 2.5277674 -0.3146466 -8.545048 2.14478 2.4487875 -3.1388795 -4.049033 -6.7725024 -3.0707805 5.7923684 -2.894386 3.0926974 4.550527 0.664494 5.6884246 3.92135 -2.312397 -1.8837504 -1.5240396 8.663653 -8.550396 7.235606 5.876425 -3.5364294 1.6443545 4.6980805 0.17736001 -9.73622 3.477275 6.3606834 3.5517082 -2.6845498 -5.659594 4.298241 7.473195 -1.7611251 -0.4500874 -2.0370529 2.2773547 9.768302 -10.494267 -3.503771 2.2785654 -4.8242 2.103036 7.0860558 -4.335848 -10.997329 3.3299415 -0.16348046 1.284985 3.7288198 -0.8567445 3.6506503 -8.042616 -5.6846266 -0.6191938 -2.762153 -1.9785469 8.575219 -3.830061 9.446487 7.117857 -5.2740808 -3.785056 0.8338842 1.7653408 5.6865034 -0.38381764 3.7035923 -2.3198576 5.983715 2.4791555 -6.757755 -1.0515697 7.8737864 -2.0526845 -6.505265 -1.0755296 3.8182502 -0.49051842 -8.352346 2.0260832 -1.9401399 1.0900438 5.2140527 -2.166408 2.332301 -2.085824 -3.7082095 -0.08168584 5.782905 -1.9587741 1.623847 -0.7580653 0.5761304 -6.1223226 2.1962857 4.0782795 -0.23993441 -0.09436627 1.0216157 -2.167562 6.8226132 3.4382513 -2.5610952 6.7128363 2.5289164 -0.8557199 6.7787576 0.29816383 -3.3954651 1.5644652 0.8242409 -2.2123387 3.6529794 -3.4665513 -9.460059 -0.25365615 -7.068451 1.8167766 5.734563 -0.4478659 0.09979932 -2.073687 1.7388968 11.045427 -0.50558805 -4.366842 -2.3992922 0.19450846 -2.7463012 -0.8384718 -1.9002695 -1.6364243 -0.057996634 -2.9409428 -1.998821 -0.7947253 -0.068647444 -2.1040616 2.3076808 -0.17845844 -4.848218 2.8760784 1.6939036 5.85033 4.941927 -0.93568337 -5.012555 -1.2984896 4.3867416 -4.1953816 1.4784248 -6.217201 -1.7027123 -5.6099067 -6.014074 2.1076484 -6.2046638 0.17888138 -0.1064506 2.2939866 0.90416753 2.5202978 1.7962382 -3.4248312 2.95717 8.724937 7.4617796 -4.334067 3.079783 6.443893 2.3371236 -0.12963507 -10.217273 -4.2525926 -5.2530413 7.005331 4.8596234 -2.1136324 6.059391 -0.8582848 4.347615 -0.65388095 2.6244686 0.5315588 6.178468 -3.1998823 2.05424 -4.227479 0.82504046 -0.17481664 2.2754352 6.858109	Tranilast is an amidobenzoic acid that is anthranilic acid in which one of the anilino hydrogens is replaced by a 3,4-dimethoxycinnamoyl group. It has a role as an anti-asthmatic drug, a nephroprotective agent, an anti-allergic agent, a calcium channel blocker, an antineoplastic agent, an aryl hydrocarbon receptor agonist and a hepatoprotective agent. It is a member of cinnamamides, a dimethoxybenzene, an amidobenzoic acid and a secondary carboxamide. It derives from an anthranilic acid.
132472362	-1.1689323 3.499117 0.91562957 -0.907787 2.1423337 -8.258104 -0.41641688 0.33006257 3.9079118 1.9570134 -0.66708106 -3.0710533 -5.24383 3.3225918 0.9245801 0.017883807 2.2678585 -2.5661077 -12.287867 4.03863 -3.43183 -7.5459695 -4.567097 -3.8853624 -4.2488437 2.685654 -0.46078366 3.5922804 0.15495989 -3.480179 1.3638779 -0.9635421 1.0457624 4.4735556 8.621333 0.7824286 -3.2066174 6.611978 -0.41858578 0.9277837 -4.8070474 -0.64553714 -1.2051601 0.19684795 -3.2199013 -0.6880642 -1.0551505 2.961664 0.46858436 10.000678 2.680049 -0.83272904 4.502579 -0.58949745 6.256966 -0.41203475 -0.6016131 3.1817257 -0.7584559 -1.735504 0.009418078 -3.7407537 1.9706845 3.9561322 -1.4182677 0.15251598 1.3374658 1.8292568 -0.6118082 -2.907085 0.24785927 2.0794125 -5.44877 2.9458957 -0.484499 -2.362772 -6.8244843 6.1236143 -0.06237057 2.3809211 -6.166688 -2.94997 -1.7452233 2.7635663 2.4387534 -1.2218894 3.8824165 1.1094961 5.9152455 -2.6070552 -1.2344145 0.9419226 -0.07590447 0.57998085 -1.4172524 -2.0661929 2.7623215 0.8264727 2.1079454 0.63185096 4.8229494 0.5116327 -5.010587 -0.14997824 3.34052 2.5144446 0.65051377 0.2695645 0.997032 3.7287977 -4.6597085 2.9269917 -0.055411622 -0.9990261 6.7227736 -4.681615 -0.9515598 2.4562 4.6109385 4.1972 5.3417864 2.1986248 -6.3779793 -1.3150904 1.7076873 -10.693979 8.153945 4.382455 -5.5052447 4.6266813 2.2371829 -0.61264807 -4.907046 7.380531 9.664179 1.7997223 2.4605982 -0.5095972 8.451999 5.820212 -4.3777747 0.570666 1.1555254 2.0534642 9.836942 -4.7880597 -5.19987 9.403421 -8.0282135 1.4547654 5.0895762 2.0807583 -3.528298 2.2732973 -2.4548388 3.6122327 9.105783 5.1001344 9.730385 -2.8164618 -8.317662 1.0473824 -4.270322 -1.6809868 3.7901583 -0.7560524 12.279146 4.7599754 -4.122587 1.2419112 4.7701693 6.2914724 2.38136 -1.2721561 -1.1584591 -0.54133856 6.8699503 5.3368073 -4.2924857 -3.8360019 -4.1227417 0.51776797 -5.044632 -1.0107858 2.3580933 -0.5049867 1.0948044 -2.9004257 1.8336577 0.9139125 4.329842 4.719456 0.46661365 2.0646913 -0.06636982 2.769453 0.03587596 2.1965714 2.2761588 0.5915111 -1.4804986 -1.0446153 3.3639138 6.2898264 2.1467118 -1.6403263 -2.106527 0.8341108 -0.8149032 2.9315798 -0.28425875 -1.4194727 -2.490828 -3.8497713 -2.309992 3.7210863 -1.5527138 0.25246596 1.9611934 -2.6948116 -1.0102693 -0.20625824 -0.3642019 4.2487745 -5.0504284 -4.3402314 -5.346984 0.297979 1.1219413 2.0115209 -0.11037904 1.46983 -0.24378337 0.23312218 -1.4726471 1.1227605 6.833878 0.3275613 -5.520346 -2.219473 -1.5497904 -1.2169765 -0.24075845 -0.40814334 5.0015974 1.1940081 1.3601243 -3.0384512 -0.63230574 -0.49781862 2.6952744 1.0972651 -2.2262058 3.757717 3.041336 2.8751597 1.2565308 -8.439708 -3.0862546 1.2322125 -2.9016986 -2.356261 0.30586207 -1.3276908 3.1200442 -1.7055348 3.6620524 0.51178557 4.438549 -0.79155904 -1.6932956 -0.13326058 1.0884476 -0.08259213 6.3540154 7.3146653 -1.3441005 -4.0106153 3.0797122 2.1741874 -0.46174645 -3.1925542 0.23915014 -0.93682 5.60105 -3.504825 -2.0220728 -1.8269094 5.595236 2.0511653 2.3404164 -2.123974 8.064133 -1.21642 2.3037624 -7.2220407 -0.08102964 -1.5559961 2.836322 2.7155778	4-aminobutyl alpha-L-fucopyranoside is a glycoside that is alpha-L-fucose in which the hydrogen of the anomeric hydroxy group is replaced by a 4-aminobutyl group. A synthetic version of the alpha-fucosyl glycoside (AFG) epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has a role as an allergen. It derives from an alpha-L-fucose.
99463	0.43092033 1.952031 0.10639787 -3.5060818 0.68965244 -2.5326529 -0.92694795 2.9749851 -2.5659432 1.619966 1.9381436 -3.309827 1.1867037 -2.6445403 -0.70463955 -3.0465004 0.76629966 0.60403275 -4.254638 1.4962038 -2.9272525 -3.7283902 -0.56639194 -5.5319233 -0.5960533 2.5335212 2.2343676 2.34978 -2.7280054 -4.5584927 -0.5964162 -2.486154 0.417447 4.09181 1.5746323 3.3845189 -0.6154258 5.6677275 0.33899036 4.9547334 -2.3784785 -1.5065039 0.12196618 -0.9026618 -4.930571 0.49202034 -0.32790446 1.0100919 -0.66802406 3.0915203 2.8670702 1.7218658 2.203136 3.4518723 1.9713539 -1.4560513 1.8770583 -0.44274002 0.046214625 -1.9503088 0.14405 -3.2857058 2.4341493 3.9720526 0.2161226 0.79955906 1.0786299 -0.25617027 1.3489106 0.2579546 0.8858452 1.0177047 -3.3121314 1.4727015 -1.222599 -0.9585444 -1.4920864 0.8328747 0.47682655 1.0509902 -2.868318 -2.9353228 -1.1309048 3.4323573 1.7797236 -1.3303987 -0.5313176 1.8124617 3.6207564 -1.669449 0.35058612 2.398041 1.2614431 2.1955867 0.6625704 0.26873773 1.2600838 -1.0265646 0.7282688 1.033459 1.5625203 1.191041 -2.6742828 -1.033299 -2.1758854 0.9767841 -0.9716603 -0.5080177 -0.03724643 3.664156 -2.657157 0.58117783 -3.3745003 -0.6864568 0.19567555 -0.78675926 0.42025194 2.5033898 0.5833634 3.4704752 3.18025 0.31036943 -2.0415113 -0.981629 1.2727605 -4.1906776 3.6286504 3.873622 -0.0003468627 2.9313061 4.489975 -0.8829845 -2.432529 2.6247814 3.3029592 -0.6803047 0.45547348 0.7768595 7.7103024 0.97116864 -1.4551557 -0.41031417 0.18341543 3.1646204 4.3918 -6.3480926 -1.9429227 3.6544514 -3.084127 1.1893387 1.3520386 -0.6187397 -3.1676145 1.3497719 -1.3920336 0.38336813 4.2648335 3.8095608 5.6709323 -1.4894482 -6.3345623 0.49297285 -2.5686784 -2.8991532 2.4485688 -2.275655 4.191975 3.2615728 -3.7633486 1.8086469 0.77148616 2.9413729 1.058217 1.3395028 -0.58604294 -0.32557696 5.823373 3.876151 -4.5658855 -4.8156233 2.350115 -0.5363265 -2.8926342 2.2099075 3.7227135 2.1326187 -1.8609276 0.4163404 1.0151554 3.1926537 2.623723 4.3978095 -0.052911937 -0.8064276 -1.0866344 0.30657768 2.1444373 2.9685223 1.7457141 -0.5407591 -3.327264 -0.8084944 1.2222617 3.088885 -1.5500832 -2.0443535 1.3544108 1.3770238 0.9169776 2.0079226 -0.63144433 0.5294895 1.6562368 -2.9686708 2.4338248 0.09123051 -4.435475 -2.057271 2.7606657 -0.4443249 -0.8672724 3.7764845 -3.1261194 2.9597635 -5.651221 1.075908 -1.1454455 2.3110046 -3.370315 1.3113102 -0.16316637 0.38600978 -3.7725313 -2.8760893 0.7850811 1.3223889 3.6600156 0.12120512 -1.6510204 0.2698841 0.92012656 -0.009821419 0.21734256 0.10102695 1.2948455 -1.4744253 1.1339678 -0.7915932 -2.433508 1.6872631 4.540187 0.34139097 -1.138196 0.55751485 -0.56850666 -1.2923174 4.1200533 -1.7999655 -1.4505634 -2.596814 1.2869978 -3.9770036 -1.1423625 -1.1323059 1.0285251 0.4947432 1.0331597 -0.9310378 3.5086558 -2.032168 -1.7493143 -0.331668 2.8735683 2.4798517 1.5846056 1.4146612 -2.2779737 -0.9400952 0.5061862 -0.9883806 -3.1730592 0.8106271 0.7365402 -0.59092194 3.5962408 0.5313433 0.8152902 -0.21090414 3.1600964 0.11312328 5.8584585 -0.92397356 3.6345594 -0.47345513 0.21397732 -4.7248034 1.6884826 0.22988182 3.105477 2.8036573	N-hexanoylglycine is an N-acylglycine in which the acyl group is specified as hexanoyl. It has a role as a metabolite. It is a conjugate acid of a N-hexanoylglycinate.
10235	2.1868255 4.6731563 -2.3742414 -1.0350045 -1.3018042 -2.0183685 -5.256498 0.97103065 -1.8149683 1.8244747 2.5369716 -2.691337 -0.5530863 5.6060224 -0.6421722 1.4221773 5.2276382 1.8887978 -3.4632099 4.47238 -3.6796699 0.11173635 -2.5179412 -3.8274717 -2.1407948 -0.54829884 -0.09658618 4.3331466 -0.797043 -0.9910126 -0.15916952 0.93645424 2.3383672 3.991001 2.8152905 0.06827535 1.6407403 1.5537128 -1.8660918 -1.9660692 -2.095274 1.563884 3.5811844 0.5212316 -0.95359826 -0.36479777 3.216351 -1.8146886 -0.58698785 0.39378572 2.8191745 -1.9810975 1.2539895 0.28773206 -1.7109758 0.39241445 -1.2924044 -0.8018491 -4.4047174 0.4243642 1.2130675 0.7385623 -1.0790684 4.468471 -1.7307037 -0.63285685 -1.7541938 2.224751 -0.45530623 -0.6318083 -1.7966988 3.1194935 -0.9221618 -1.7287837 0.71107364 -1.6362913 -1.6661696 4.68058 5.052188 2.9805684 -0.5726632 -3.253292 1.6223103 3.2604694 -0.6090461 -3.0922484 2.7524478 -1.5280827 5.916867 -3.9225624 0.16008963 -2.012086 -1.3825675 1.2592957 -2.7018895 3.3089902 -2.6088214 -1.4810524 -3.487226 -0.9321656 -0.21591388 -4.0034194 -4.855533 -1.7101387 5.871884 0.7587396 -1.093517 -2.5938158 -2.943733 4.409924 -0.6578198 -2.1331758 0.7567681 -1.1763453 6.3914156 -6.0616155 1.5054746 1.0804757 3.436779 3.0348735 0.031972095 -0.47693223 -5.16463 -1.4442153 5.489875 -4.2512255 5.289494 2.0502892 0.49362576 2.53873 1.9478836 0.49576434 -7.2728553 2.8011248 6.666107 1.6463796 2.7825541 -0.92724717 0.94213235 4.4138117 -0.9106022 -0.943358 1.5036922 3.0862098 3.7378042 0.061380267 -2.5669878 4.759885 -3.2290924 1.9879467 2.291199 0.027103364 -5.3652625 -1.1862772 -0.34040862 -2.3155048 4.1612477 0.71641326 1.0214077 -4.034928 -3.1836567 -1.5847939 -6.504165 -0.190766 -1.9924542 -3.9826193 7.419548 2.347859 -2.360062 -2.8455255 -2.9734244 -2.3029358 4.552857 -1.9023464 1.6933525 -1.6848243 0.27503997 2.809134 -0.998587 3.8528316 2.6911066 0.24896811 -1.8008939 0.368557 3.6809757 -2.648831 -0.9918237 0.33757582 -0.039285384 0.16033156 5.681439 0.1865567 -0.06874414 -2.913535 -2.9741638 1.4781438 1.4280664 -1.2864064 -0.52007025 1.4248897 3.3151278 -2.7926757 1.3490427 1.3536077 2.2756906 3.0686896 1.3894256 -1.5647458 1.4949675 3.519472 2.2851899 3.1102889 0.5221767 2.1321664 4.194653 2.0244904 0.54275817 -1.6289092 -3.5423026 -1.2234908 3.4367447 -6.7193403 -2.5991478 -3.4577754 -3.7855713 -2.5614057 1.0446557 -3.5367925 -0.25550866 -0.79346794 -0.99490464 1.6677666 2.7990906 -0.16748908 -0.3467289 1.9520981 -0.636544 2.084161 1.212344 -1.0730156 0.4662442 -6.4736757 -4.100408 0.7044294 -2.711103 -2.2812784 1.7849777 2.4867272 -2.7387326 -0.048422277 3.9061425 3.4866784 2.625344 0.25634357 -2.7922032 2.0444758 3.7614267 -6.1460323 0.3758032 -2.8912644 -3.3251936 -0.36378556 -4.8020067 1.3379745 -6.9889917 -2.159735 -1.4312735 -0.41104466 2.44596 2.8938878 0.55996585 -0.20266296 -0.65225834 3.0294058 6.635912 -3.5255318 0.7195565 -0.790913 -3.1495173 -2.5124252 -5.3671827 -4.639025 -3.3305805 2.5022783 0.2983831 -4.300145 -1.1701869 -0.8909557 3.1086185 -0.5412716 -0.01439549 -2.3827002 7.102733 -1.3602152 0.31453773 -4.178519 1.3571655 -1.2737089 0.6482991 2.8602622	Cytisine is an organic heterotricyclic compound that is the toxic principle in Laburnum seeds and is found in many members of the Fabaceae (legume, pea or bean) family. An acetylcholine agonist, it is widely used throughout Eastern Europe as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist, a phytotoxin and a plant metabolite. It is an alkaloid, an organic heterotricyclic compound, a secondary amino compound, a lactam and a bridged compound.
25245418	0.27541703 0.72564334 1.7490379 -1.893826 -1.2817929 -3.6597111 -0.46214855 0.92981833 -1.3343738 1.492629 3.2038064 -2.964167 0.18359056 -1.5731522 -1.399822 -1.3525109 -2.6880484 0.45704022 -1.3306663 0.59108603 -4.135557 -2.2239041 -2.8140562 -2.718906 -0.48403692 2.2641125 0.6977692 0.38954484 -0.36856365 -1.8472569 -0.71835965 -3.2004726 0.09992061 1.303885 1.6898543 0.39017874 -0.32183886 1.1398528 1.0353132 3.742382 -1.7594904 -3.3472645 -0.71238554 0.5196348 -1.4914068 1.7608405 0.62832475 0.20145142 -2.4668791 0.98242944 3.611729 0.05638744 0.9749757 1.3738976 1.469225 -0.08466145 1.4591502 -0.4279045 -1.5579369 0.27195206 0.09144056 -1.0432354 0.9577038 0.9749076 -1.4803647 1.3058264 0.8078008 0.02189064 0.425246 -0.08634782 0.5940854 2.0195224 -1.9636793 -1.3482767 -2.282956 -0.09081645 -1.2709273 -1.0942606 -0.56964827 2.4461954 -1.3998063 -1.9359541 -0.6431052 1.1195803 0.83010787 -2.0012755 0.9509482 2.9570322 -0.8063334 2.425522 -0.37298858 0.5529464 -0.96854174 0.40463722 -2.5137794 1.4070606 0.24719249 -0.46537405 -1.7112532 -0.30899 1.5932753 0.38123548 -1.6309644 -1.2723144 -0.67892593 -1.7195342 0.35966057 -0.33505166 -0.4013144 1.0485144 -0.3459371 -1.7369385 -1.1274958 0.800274 2.0593202 -0.2796234 1.3109515 -0.6122952 2.2206364 0.65180635 2.1751475 -0.96556383 -2.4329903 -0.992357 -0.19417219 -1.3171278 2.5580733 3.0980184 0.54362625 -0.8926734 2.5224729 0.056266803 -1.7414473 0.5478018 0.9124031 0.19019125 0.7673649 -0.9516922 3.6305382 -1.3121624 -0.51459545 -0.42230573 2.0938985 3.2691727 2.8625152 -1.8789245 0.91557455 1.8714477 -0.3263996 0.71953523 -0.37006938 1.4172038 -2.915144 -1.3332429 1.0801688 0.3853481 2.6375432 1.0149786 0.5968897 0.59096545 -1.7379476 1.192677 -0.12050825 -2.280045 0.6184493 -3.7241173 2.301391 0.5350921 -1.7677212 1.6301507 -0.81863296 1.2316849 0.26925555 -1.2854841 0.893726 -1.0109904 3.2881567 1.0770507 -0.80511236 -4.1405373 2.8942988 0.35150895 -1.4364078 -0.15829156 1.2215074 -0.9104775 -2.090114 0.33338854 1.770397 1.7651428 3.1991317 4.231674 -0.16606034 -1.1866674 -3.296173 1.2677829 0.207435 0.5565667 0.9276434 -0.53820467 -2.5851462 0.098090954 1.0596838 1.3053616 -0.25978488 -0.5554488 1.5356562 0.37268138 1.1799953 1.709966 -0.29456717 -0.09867512 -0.2942089 0.49942893 1.3947576 0.5114094 -2.3255286 -0.2510656 1.4080979 0.3998478 0.8114692 1.1898944 -0.7940648 0.43670332 -3.6444905 -0.642153 -0.9726024 -0.86129487 -2.4077907 2.1533794 -1.0620729 2.3865142 -1.929557 -0.84913236 2.596071 -0.72571987 1.5838794 -0.3737647 0.5516285 1.0535251 2.196327 0.102682926 -0.8334099 -0.88649136 0.8387623 -1.9038215 -1.2844245 1.5489278 -2.5381074 1.6209528 2.3034792 1.6194143 0.22803624 2.5233433 -0.8062868 0.3298986 1.5621644 -3.8254428 1.9933715 -0.09837027 0.77654016 -1.2086529 1.0397581 -0.70592433 0.8545349 0.88412154 1.9725645 0.67190236 3.7793148 -0.5857632 -1.0701463 1.1957802 1.512316 2.134446 3.0910444 -0.69323164 1.5305655 0.16805147 -2.32831 -1.5168924 -0.5866721 -0.8630308 -2.9710836 -0.7966594 2.960744 -0.26094544 -0.61908966 0.75508606 1.3154966 -0.2811956 4.9027233 0.712114 0.86928207 -2.4650512 -0.6259017 -1.6493144 -1.294419 0.41376016 3.3653717 0.4645911	L-selenocysteine zwitterion is zwitterionic form of L-selenocysteine having a anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a L-selenocysteine.
6928497	-0.42119735 1.1554785 -0.3371129 -2.091312 -1.7063606 -3.9149735 0.40317237 0.55481434 -1.4631591 1.6194534 1.8421681 -2.9643822 0.96863073 -0.522686 0.32068485 -1.3510885 -0.3532889 -0.83844274 -3.6640337 2.0304058 -2.3102837 -3.2204943 -2.0745015 -3.858036 -1.0732403 0.81081367 1.5230807 3.7604663 -1.961554 -2.8426166 -1.0264901 -2.017845 -0.15544465 3.9647746 2.1681924 2.7032902 -1.6946756 2.4278624 0.6645492 3.135924 -0.2983743 0.42004442 0.825747 0.35116255 -3.3686159 -0.3798422 0.98788434 0.5944408 -0.6490031 3.2321005 3.1218548 0.020957008 0.8731599 2.4587324 2.3297591 -0.21963274 0.72443295 0.3888624 0.31945202 -1.4402834 -0.6907332 -3.3264844 1.1357015 4.332972 -3.2747242 1.72421 1.7594534 0.9245001 -0.6353696 1.0987117 1.5369815 2.62529 -2.8980389 -0.6573516 -1.218444 -1.0297264 -3.0429146 0.21518257 -0.33849627 1.4920733 -2.5424824 -0.0590747 -0.8305525 2.6726904 1.8653271 -2.4714518 -1.5409312 0.25880337 2.0883262 -0.054834455 -1.0176512 0.79452074 0.0921177 2.744536 -1.0638747 0.5919496 0.7162262 -0.2431753 -1.5757748 -0.38779366 0.7119207 0.21685311 -1.250673 -0.8940865 -1.5698463 -0.4141938 -2.1024444 -0.016526904 -0.9490531 2.08734 -0.9615867 -2.066243 -3.0030968 -0.0066088587 -1.287661 -1.0419042 0.5165561 2.1503959 1.0160024 3.0932097 0.030155536 0.9039196 -0.20466396 -0.59509605 0.52313256 -2.189779 5.163775 2.784315 -1.2544676 0.47152394 3.698168 0.48439676 -3.362538 2.7994297 2.1132188 -0.015365712 -0.88414675 1.4106836 5.406101 1.8795755 -1.0571045 0.14496982 -0.86234814 2.8395305 4.2602406 -4.8213606 -1.7390841 1.7653271 -1.4705701 0.7650161 -0.4914755 -1.0328573 -3.3111887 1.411906 0.8056667 -1.0867169 1.3518866 1.901543 2.800199 -1.9521537 -4.1626606 1.0049998 -0.24508972 -3.2883134 -0.5784946 -2.0425293 3.5531914 3.3107336 -3.2857428 -0.04270885 -0.66371894 2.8895907 0.593377 1.4744914 -0.86071056 -1.3925654 4.9804716 3.9775147 -2.8968375 -3.601053 2.0128124 -0.8832776 -3.21305 1.3365347 1.5389392 2.0280352 -3.2936559 0.13952309 1.1115363 1.9938389 2.6938746 3.1929064 1.4811285 -2.2202742 -0.98928493 -0.3383478 1.6048787 1.1952398 1.4033059 -0.42014828 -2.6428509 -1.091107 0.66217124 2.9112983 -1.8644572 -0.5670651 2.1998308 -0.3153116 2.1424456 1.0759759 -0.006884828 -0.3576532 0.12635419 -0.89411503 2.202185 1.5320054 -2.5680225 -0.67626494 2.044768 0.554204 -0.8485014 2.7871187 -2.5579233 1.961491 -4.5229616 1.0091932 -1.424614 2.0636733 -2.1512442 2.222613 1.6307149 2.5272055 -2.3079166 -1.9806633 1.4306499 0.8060901 1.5235302 -0.69699395 -1.4328148 -1.218904 0.21632712 1.7449725 0.2396009 -0.6891562 -0.17737864 -1.7543066 0.6099869 -1.2452767 -2.927045 -0.4975828 2.931205 1.0768791 -0.8938153 0.3267694 -0.85506594 -0.24762917 2.3307948 -1.046357 -0.14000621 0.19945136 0.6082353 -2.5010464 -1.6442091 -0.8553705 0.22904402 1.5247366 3.1057575 0.5393806 2.6660564 -1.6216098 -0.3493951 -1.411646 2.2341657 3.9196863 2.1776462 -0.24163894 -0.2914695 -0.14601037 -0.296072 -1.7135384 -3.1695123 1.1560075 0.5011881 1.0946038 2.3909438 0.23600721 0.19111903 0.40266383 2.2593405 0.7915582 5.041578 -0.06102154 1.9687123 -2.3155138 -1.0805852 -3.8083868 0.39122942 -0.4649936 2.1224823 0.6293466	(R)-3-(acetylthio)isobutyric acid is a monocarboxylic acid that is isobutyric acid in which a hydrogen of one of the methyl groups has been replaced by an acetylthio group (the R enantiomer). It is an important intermediate for the preparation of various angiotensin-converting enzyme inhibitors such as captopril and alacepril. It is a monocarboxylic acid and a thioacetate ester.
53754685	-0.9250285 4.9743366 0.81211376 -3.3929715 0.9135827 -12.679646 0.59819216 2.4020731 3.1748877 1.9178785 -0.095055446 -5.9232554 -4.60138 0.7190738 -0.25138742 -1.5493711 1.3987918 -2.8121197 -12.41255 5.032454 -5.206346 -8.563798 -5.8130627 -6.163015 -4.5103188 3.5057716 2.1890519 3.449164 -0.8536701 -4.695154 1.0161233 -1.5450112 2.5755017 6.8991036 8.312398 2.4520535 -3.2659235 6.027511 1.497083 4.5428987 -5.6746492 -0.2783158 -1.6531825 0.625039 -5.951075 0.41349027 -1.395166 4.3611894 -1.941684 11.250122 3.9487004 0.4156822 4.0814424 2.050545 8.421682 -0.3735785 0.27639398 4.2378335 -0.85719275 -2.1488428 1.0315342 -4.7612042 4.296775 4.7420073 -4.4638214 2.2730796 3.2832274 3.772268 -1.0295804 -2.528649 1.7742666 3.9358096 -6.65916 2.3062487 -1.7797683 -3.258501 -8.222954 4.912519 0.733148 3.749643 -7.628495 -5.727723 -2.9543107 5.1245112 3.7488854 -2.8172064 3.7077181 3.2828567 6.403288 -1.1791124 -0.2565227 0.5418211 -1.3767693 3.427577 -1.2201718 -1.7573495 3.3727698 0.3523526 -0.6844106 0.48463124 4.490806 1.2431537 -7.6405573 -1.9305751 3.85978 0.8297098 -1.4379599 1.674137 0.835648 4.0130706 -6.027819 1.3469831 -0.3581797 -0.18161903 5.7636504 -6.318687 -0.6824903 4.73205 5.8993535 6.669994 5.5650425 1.5899727 -7.465192 -2.767079 3.0095859 -10.124546 10.297076 7.9265704 -6.138153 4.772396 4.771609 1.5955489 -6.1703496 8.814139 11.690491 0.73442286 1.9204594 -1.0892595 12.413231 4.774316 -3.4136925 -0.8762058 3.4217455 4.634513 12.244948 -7.524138 -5.8523617 9.19768 -8.84545 1.0793372 5.4475355 1.2162043 -4.6237793 2.1330597 -1.146617 2.8998947 11.739973 4.734774 10.549047 -2.9524374 -11.495639 1.259365 -5.314221 -3.6127298 2.959049 -3.717799 16.08352 5.278399 -6.051527 0.0431795 2.7036214 6.60727 3.8073807 -0.43255264 -0.9463807 -1.0072306 10.280988 8.787405 -7.331346 -5.82975 -1.4723617 -0.49862036 -7.1365337 0.87234986 3.8281195 0.82000875 0.88866156 -3.6188211 2.8985069 2.4773211 7.074436 5.771429 1.714932 0.5354165 -1.7351782 3.9141688 1.7913697 3.4233184 2.1451492 -0.58446854 -2.7601147 -2.3027456 3.3511899 7.032789 1.5948621 -2.0048811 1.2712741 2.5269885 1.7602968 4.883297 0.9454186 0.14300227 -2.1605496 -2.9182007 -0.09547168 4.1709294 -4.8636713 -1.0163696 4.078547 -2.8610713 -1.0913 0.3972216 -2.8828192 5.6247206 -6.806214 -4.3122907 -5.5674076 1.460986 -1.2150195 3.4618263 0.22283494 1.8029828 -3.1322782 0.6616039 -0.48879474 2.3430462 7.3818836 0.32755274 -5.0088167 -1.2982513 -1.3027236 -1.2942051 -2.0036738 0.65989614 4.757686 -0.979674 1.1166778 -3.1578314 -2.92401 0.3964931 5.6687346 2.214375 -3.5491822 5.2506666 2.1848214 3.257028 3.6668115 -8.994812 -2.1778421 1.370924 -1.9310539 -4.686538 0.6271717 -0.15367997 1.939855 -1.1870369 5.1387568 1.7710009 6.605555 -1.8861402 -2.1763546 0.9562874 2.1922355 2.3781579 8.440646 6.662632 -1.6434051 -3.4297268 1.7063968 1.7260928 -2.3610272 -2.5310602 1.1580161 -0.6212369 7.527958 -4.0686736 -2.0274034 -1.6879705 6.1794515 1.8931255 6.038177 -3.5219684 9.468109 -1.7519557 0.21232006 -9.310231 1.093494 -2.4879885 5.50059 3.1397238	Lys-GalA is an L-lysine derivative arising from amide formation between N-2 of L-lysine and the carboxy group of alpha-D-galactopyranuronic acid. It has a role as an epitope.
259381	2.2071006 4.259565 -1.5663823 -2.0991611 -0.7413509 -2.1913304 -3.9100952 1.3370136 -6.738259 3.5506623 3.7481136 -3.1410265 0.37903464 2.5125844 0.54722875 -0.40219423 3.5127354 0.8134422 -3.7375295 4.273678 -5.361885 -0.4964779 -1.0184402 -4.541188 -0.9968189 0.7773644 -0.7105254 5.203616 -0.27736533 -4.3393173 -0.5691102 0.9347789 -0.120916665 3.700699 2.1726143 1.5505475 0.6682844 3.238134 -0.58215165 0.93673474 -4.1724977 1.2733516 3.7848017 -1.019974 -1.7002163 0.12205323 3.3923128 -2.8899682 -1.4880403 1.6162558 4.4139695 -0.5239465 2.0592055 0.88421655 -1.205911 0.82560325 0.54856735 -1.6932071 -4.770329 0.40468782 0.8574279 -0.9990833 1.06348 4.945376 -1.4616787 2.469191 -1.3768244 -0.4662031 0.30503374 -0.5779983 -1.9149094 3.0589359 -3.0010602 -0.46980685 0.37112966 -2.3675442 -0.42960557 4.898298 4.560619 3.263519 0.20949745 -2.7288725 0.48736447 3.210194 1.618857 -3.387831 3.4468107 -1.4505647 7.4149942 -1.9243655 1.5534068 -2.409166 -2.3650067 1.9678826 -1.6532596 3.4982142 -2.6628294 -1.7957758 -2.6310983 -0.80344677 -1.3914189 -4.550324 -4.4303656 -1.9845965 2.6541553 1.0431935 -1.5320377 -3.938112 -2.2509477 4.9799585 -3.3443305 -2.3500438 -2.899297 -1.355148 3.9384665 -3.8342113 2.002051 3.2265918 0.44836926 4.408436 0.7756609 -0.50699145 -4.055191 -1.7027265 6.743791 -7.137938 6.023211 4.415767 1.7969806 3.8664558 6.404246 -0.4052603 -8.926247 4.9329233 5.169477 2.117212 1.4033066 -2.464038 1.5985776 2.5335402 -2.8640296 0.13445628 0.6182118 3.0147455 4.5813303 -2.9896922 -1.049761 3.233252 -2.692909 2.0554395 2.5953624 -3.3992229 -5.990911 0.43538904 -0.83203286 -3.1661103 3.2835789 -0.3541038 3.1368623 -5.1287303 -3.2728243 -1.5000412 -7.28888 -1.7660888 -0.69123316 -2.9098153 8.145003 3.1801643 -2.1198297 -1.2084327 -1.1475593 -0.6387912 4.477047 0.8819076 2.4011064 -2.5742233 2.0803661 3.124834 -5.115559 0.330808 4.7462864 2.3171988 -3.7387366 1.2587725 4.650638 -0.10404606 -3.4364424 2.5656683 -1.7033565 0.26949 6.282151 1.3723208 1.8353176 -3.2833278 -2.8031402 -1.5954382 3.3906236 1.0975794 -1.0184811 1.3894391 1.7078578 -5.344643 1.663489 2.3188152 2.3203654 2.5595887 2.204637 -0.06552688 0.900475 4.949301 -0.05737266 3.9538872 2.3448434 0.70234436 6.071887 1.1614637 -1.4815112 -1.8784323 -2.4033 -1.3116536 2.866742 -4.196065 -4.6064553 -2.4574115 -4.2462335 -0.8488989 2.7352107 -1.4543236 -0.7283126 -0.57890284 0.3359645 2.8080416 1.7784566 -1.6882279 0.19996768 2.857553 -1.1229029 0.9170058 0.5121943 -1.699074 0.04819692 -3.7350662 -3.2145 1.8052624 -4.34853 -2.5701804 2.9324396 1.6398996 -4.7485046 1.4983078 2.9386933 3.441963 3.1591473 0.2111875 -3.2265158 2.0375433 4.613341 -3.6414242 0.62864834 -4.0852976 -2.9046752 -0.40651459 -4.0726476 1.4577398 -5.0297475 -1.3758736 -1.475519 -0.5899756 2.9827757 4.0381737 -0.8611714 -1.295941 0.6245556 3.5832167 6.8373947 -4.7964683 -1.4646001 0.22983666 -0.9673929 -3.044445 -6.5641584 -4.782514 -2.7298121 3.56129 1.0912613 -2.39486 2.545671 -2.6735678 3.0617151 -0.2851911 1.5671767 -1.1271718 6.2564497 -1.6413546 1.156784 -5.4564314 1.8447496 0.13579851 0.8306518 3.383454	Norfentanyl is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 4-(N'-phenyl)piperidin-4-amine with propanoic acid. A major metabolite of fentanyl. It has a role as an opioid analgesic and a drug metabolite. It is an anilide, a member of piperidines and a monocarboxylic acid amide.
5459765	0.6771951 0.7845103 0.08238034 -0.05209808 -1.7289618 -1.0558789 -1.4254744 -0.21098539 -0.7357807 1.4841939 0.9480632 0.03195071 1.343477 -0.91177386 -0.735595 -1.6560013 0.09502135 0.49577066 -2.168982 1.0941724 -0.28186154 -0.14983034 -1.6204913 -1.3775731 -1.1347634 0.4122424 -0.16512673 1.5662521 -1.0926434 -2.569334 -1.2486542 -1.5691749 -0.0806265 1.8582859 1.5207554 -0.33593327 -0.29240924 1.5755968 0.72769666 0.9983074 -1.18313 -0.58722496 1.242083 0.10191175 -1.4826587 -0.23654345 0.4147009 -0.17690973 -1.8355454 -0.5182452 2.4415653 -0.23964229 1.1597009 1.5661393 0.28921467 0.16012084 0.67223954 -0.5456553 -0.20525688 -0.36479056 -0.5747738 -0.80540967 -0.5922464 1.7960963 -0.27240565 1.1652629 0.9577947 -0.8756708 0.8654647 -0.23101649 0.9983326 1.7517252 -1.1330146 -0.62808424 -1.7624586 -0.106211424 -1.1375754 -0.054483578 -0.2280499 1.4207247 -0.31935376 -0.6729113 -0.5541808 2.346114 -0.49784964 -1.085703 0.14095023 0.7637796 0.8559369 0.37116486 -0.03555204 -0.51877886 -0.85081196 0.40531084 -0.9959768 0.8871392 0.8245524 -1.1353422 -0.662791 0.35009825 1.3157495 0.1504357 -0.43051308 -0.7258606 -1.4932795 0.29207948 0.090451375 -0.92363685 -0.86648524 1.5042808 -0.25912848 -0.3181044 -0.6582657 -0.78711826 0.9660457 1.0611482 -0.16476318 0.17590117 0.81689847 0.53815055 0.8162981 -1.3514854 -0.45474172 -0.2652341 0.13516621 -1.1407819 1.5014788 1.7337761 0.8679738 0.5303955 0.82035106 -1.3163698 -0.8691671 0.0037692338 0.6913834 0.12110978 0.77709025 -0.15419523 1.6159098 -0.2531439 0.31073672 0.8722511 1.5075594 0.4617636 1.3335155 -1.007661 -1.266539 1.4469397 0.14217387 0.012250273 -0.40884852 -0.5927075 0.08298084 -0.45303547 0.9610476 0.25836125 0.15543401 1.0884451 0.010196843 1.1512866 -1.0281264 0.8182504 0.2412206 -0.18649587 -0.3671295 -2.2781606 1.2444685 0.9699382 -0.65296227 0.44978493 -0.5917433 0.7550341 0.40313244 -0.48282027 0.87267077 -0.83659613 1.4746763 0.053135276 -0.326502 -1.3025146 0.5697821 0.5931563 -0.37574908 0.09700024 0.0072089136 0.38803804 -1.6670644 0.7457143 0.5627513 1.1199598 2.5526943 1.6948035 -0.40464285 -0.32728887 -0.8327205 0.1463636 1.2610095 0.94485044 1.3264716 -0.9488226 -0.82268184 0.07983114 0.6544456 0.7578582 0.30641013 -0.41787463 0.5174324 -0.0245106 0.69713926 0.5052277 -0.5417736 0.7369651 0.40292898 -0.6331067 2.230844 0.087674685 -1.3246562 0.31225803 1.3828489 1.4813433 0.8925722 -0.21520418 -0.5569608 0.23263535 -2.070168 0.20441598 -0.18202701 -0.38144958 -1.1244762 1.0073795 0.20592591 1.5437315 -0.58385885 0.18501754 0.98032504 0.38384455 0.8044599 0.05285611 -0.9574421 -0.4772885 1.4903933 -0.86989415 -0.29311106 -0.4455759 -0.4918995 -1.0006833 0.80959284 0.41998374 -1.3029467 -0.32006016 0.945385 0.061472464 0.62549806 0.99649763 0.25691774 0.2315634 0.8980572 -1.0342705 0.122940645 -1.0666764 0.63586754 -0.017465383 -0.23755263 -1.3942083 0.14187184 -0.6858074 0.44535643 -0.2072373 1.3941915 -1.0666211 -0.6692778 0.04105988 1.1018741 3.1234565 1.8977287 -0.23509803 0.7147759 1.4530469 -0.65948755 -0.78603256 -0.8964373 -1.2926173 -1.1860508 -0.3532637 1.0116792 0.27527973 -0.48237756 -0.4456648 0.20119655 0.6483636 2.7486222 1.1103117 1.9754825 -0.94265395 0.61032414 -1.1594366 -0.25653335 0.39620402 1.7894114 0.5155771	Propynoate is an acetylenic fatty acid anion and the conjugate base of propynoic acid, arising from deprotonation of the carboxylic acid group. It is a monocarboxylic acid anion, an acetylenic fatty acid anion and a short-chain fatty acid anion. It is a conjugate base of a propynoic acid.
6049	-2.2561648 1.6905265 -1.2990179 -2.2720473 -1.0400169 -6.0118265 1.3184298 4.112075 -3.6752658 3.9155314 0.086657666 -5.420737 0.008207977 -3.9625747 0.09603495 -3.8732455 3.4924812 -1.5305064 -7.542693 4.4761624 -2.7332892 -4.5438094 -1.9644777 -9.533415 0.042696387 5.520819 1.1536996 4.6894007 -1.4558026 -8.782707 -2.4719868 -0.17581846 -0.6695955 6.947821 1.2283077 5.256941 -2.6512337 12.775599 1.7938071 6.605051 -5.7958236 -0.48153302 -2.9532268 -3.4704382 -4.7747245 4.365858 0.36188966 -1.5455151 -2.4499297 4.077507 3.5212843 -0.5291946 1.8814336 6.421607 4.066825 0.0055115223 3.0841725 -0.49861103 -0.21238416 -2.7973726 -0.7947376 -4.0529904 3.8347485 6.5997863 -3.1966324 1.5403836 3.0339286 0.16947423 1.429032 0.50896966 3.1277497 1.054635 -6.2195635 3.2481127 -3.23943 -2.578545 -0.834517 1.0538504 5.3091435 2.6350188 -2.8875566 -4.6392584 -3.4144619 3.0082288 4.111028 -3.1989057 -0.009562694 8.007989 3.3759418 -0.5086268 -1.1661255 3.3957267 -0.12125982 2.6653714 -2.0156431 1.1582998 -0.19382751 -4.0867343 2.845006 0.6766245 1.6709927 -3.3272915 -4.9681277 -3.025295 -5.0083427 0.8325948 -1.9190838 0.119559325 -0.9857378 5.711796 -4.3935404 1.7906349 -7.461725 -3.3205266 0.7616576 -1.2476956 0.43312627 7.1302547 -2.4441862 6.548044 3.8231626 1.3223475 -3.9618535 -2.9064925 1.4107786 -7.139625 6.704956 5.740872 -2.7776542 4.240139 7.497474 -2.915009 -6.9934907 5.1088905 7.692519 2.3285146 -0.12409952 -0.01040636 14.180006 0.867574 -6.26771 0.11493486 -0.48636505 2.4306512 5.613333 -9.410772 -2.231207 4.6232805 -2.4248946 2.6383421 3.0328267 -3.439034 -6.611458 1.5506765 -2.0813596 1.1229839 8.678099 3.504084 8.359558 -1.0154806 -9.978683 0.047270764 -4.565763 -3.0671225 1.4079597 -4.0932474 10.367282 7.043609 -3.7530563 4.5093384 2.83696 0.62762046 6.1502037 3.057918 0.5617362 -1.6029693 12.006271 6.719004 -9.630003 -2.9500077 3.837141 -3.576532 -8.901889 2.096505 4.5695267 3.0088 -5.7953033 4.8412304 0.50159097 2.130601 7.6490526 4.402834 1.0089256 1.2623397 -1.1398529 1.2068248 5.640997 3.860976 1.9611995 -0.6999857 -5.855441 -1.7206256 0.16552716 4.453201 0.07632314 -4.498163 4.369414 2.9948878 -1.0865126 4.2658014 -0.18855713 5.5622373 4.287206 -3.8155732 8.257793 -2.0151303 -6.467819 -1.0391542 6.026559 -0.068312064 -2.7698874 3.6164815 -4.8951483 6.996228 -7.6748996 -1.3139396 0.64129573 5.679697 -1.1362257 -1.1280683 3.890872 2.4405713 -6.650233 -3.1798353 1.1952251 5.0794764 2.572351 -0.044185817 -4.5505877 0.7911856 2.1550045 2.0716534 -3.245472 1.7698237 0.49902472 -6.6531706 1.9642723 0.39208505 -5.12473 0.007114917 8.619813 -1.165082 -0.47770545 2.4636161 -2.2863615 -2.77333 6.017745 -3.2859797 0.2974001 -3.613074 3.8907356 -6.6265182 2.680254 -0.25108576 1.0267906 3.7927194 4.9355326 -3.1935663 3.4224224 -2.408527 -2.9789531 2.771026 8.157236 4.815202 7.111529 2.3765569 -7.1845417 -2.8595426 -2.4826124 -3.2614257 -6.453808 -0.7503561 2.9595695 -3.92032 1.5731311 -0.8603881 5.1386857 -0.79832286 3.2567482 -1.6567609 6.527077 -3.7244794 5.1552334 -1.9058225 0.889725 -7.6695557 2.6980433 2.0426846 10.338027 4.2966475	Ethylenediaminetetraacetic acid is a polyamino carboxylic acid, a tetracarboxylic acid and an ethylenediamine derivative. It has a role as a chelator, an antidote and an anticoagulant. It is a conjugate acid of an EDTA(2-).
5280459	-3.964078 4.320452 -0.72613907 -3.0447469 0.756936 -15.931219 -3.647896 2.4613926 5.504666 1.600182 7.2371955 -10.73138 -4.605044 16.444319 10.35902 0.3693565 8.918303 -3.5968099 -22.200985 9.329648 -6.5058146 -13.406354 -3.1501112 -7.3022985 -0.6552911 0.18121888 -0.744328 9.69986 -1.8000467 -3.9150364 0.3612909 -0.7885784 5.88389 6.6627617 8.142474 3.7594485 -1.4086304 5.524205 2.1279244 -2.755243 -5.331646 2.4188595 -2.4169376 -7.5900393 2.5995905 -1.817678 8.140827 -2.0073316 3.4098349 16.670061 8.124094 -0.8262809 5.8780746 3.8632743 3.8649533 3.6896384 -8.997342 -0.5122274 -3.9128022 -1.4572992 -2.2899473 -5.4378853 -1.7141898 2.6981568 -3.0196154 -1.3158386 2.5061557 4.5553117 -2.7390323 2.1821053 4.525174 -0.80580705 -4.7408714 3.0042412 -2.7072542 -8.286321 -13.20259 16.051325 8.591583 8.748743 -2.669887 -7.4341054 -1.6464111 0.87360597 3.322528 -1.7496488 2.3229263 -2.4416618 12.797785 -6.2885485 -2.2559974 -8.042864 -1.2383988 0.3782751 1.8849854 -0.49163413 4.698565 1.8558948 -4.681835 -0.71155626 3.7460485 -9.510414 -12.554735 -1.7877241 10.526399 3.7378085 -1.0080408 -3.540034 3.1389847 -1.426059 -8.482589 1.214238 -0.6559244 -0.718685 13.4553995 -8.891063 -0.42614418 -0.74524415 7.1946445 10.831191 8.326034 1.9965456 -9.855202 -4.932348 10.198597 -13.759904 10.618335 8.15467 -11.820915 4.6454997 1.865427 2.826677 -12.7788315 5.2040234 19.650599 8.4497 -0.18886623 -6.310607 9.192786 13.753572 -6.6517367 -2.8996058 -1.3084121 7.205654 18.405483 -8.368341 -4.3119926 5.7631073 -11.070605 0.66093963 12.530906 -2.0642462 -18.436811 4.565324 -5.8654885 5.265843 13.132487 4.0147114 5.6801443 -10.971215 -8.616286 1.8569038 -3.8915064 -4.3159647 12.362958 -3.6053119 21.81422 7.5201163 -4.91605 -5.192658 3.358354 7.50132 9.302808 -3.3681715 0.35623392 -0.0880477 7.818015 4.2787166 -5.0422864 4.1308885 -0.3942327 -2.3665454 -14.024871 -3.9983366 3.8117185 -4.6303234 -4.9591804 1.2266482 0.016032884 1.224303 8.356447 1.1401608 2.0550272 3.732026 -7.2927165 1.3454214 4.6664424 -1.9907141 -2.0673027 -2.548071 2.2257335 -9.354668 4.727511 7.806713 -0.19304317 -1.0610957 -3.2721136 -1.9559536 4.436336 4.2288327 -1.693249 5.3485417 -3.2307286 -1.5934435 2.142963 4.0650997 -1.2668622 5.4170513 -0.78273165 -6.939049 0.6622702 -9.350565 -5.201103 0.7281006 -7.2081156 -5.9422984 4.950615 -2.435956 4.5694246 -5.216939 4.660995 9.973629 4.419293 -1.3906387 -6.763824 -1.1016399 1.5522597 1.152638 -5.3532624 -5.6877832 -0.7765922 -7.5724125 -6.775707 -0.31103465 6.4261093 -0.666707 4.3936677 -3.2939456 -3.19936 0.14404878 2.510306 7.931691 0.67971814 3.9019518 -1.3163533 2.6417913 3.1415172 -12.191802 -0.14068902 -4.6696568 -3.7432818 -6.936804 -4.963266 5.0854263 -7.976349 -0.8953988 2.3954217 1.6013004 4.3421063 5.62861 5.475821 -3.610128 -0.87591976 12.520928 14.753242 3.7213771 4.518854 2.9125664 4.9852314 0.589522 -9.410627 -8.7601795 -4.2632036 6.757234 9.045275 -8.99228 0.8119414 -1.9355698 12.890831 4.401012 1.0042294 -1.6474792 13.516003 -2.6787508 3.3326342 -9.713759 2.5748754 -4.893271 5.0623198 4.6057906	Quercitrin is a quercetin O-glycoside that is quercetin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has a role as an antioxidant, an antileishmanial agent, an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, an alpha-L-rhamnoside and a quercetin O-glycoside. It is a conjugate acid of a quercitrin-7-olate.
53477571	0.67503804 13.6089525 0.74537927 -15.486801 8.308889 -8.314118 -9.469053 11.293069 -8.91946 6.6567907 11.298646 -12.06916 0.35880953 -0.5654361 1.0857674 -12.155051 0.87921584 5.7527227 -20.478624 8.151933 -15.803915 -11.933047 -6.226996 -24.55174 -8.064037 8.080517 4.9757257 20.890385 -13.9155445 -12.031425 -4.7446537 -6.611608 2.4297101 12.962016 9.329482 10.624819 -0.20715466 27.518078 -6.7256317 9.554877 -9.411223 -8.001944 -1.1829307 -5.7614026 -17.131203 -2.106276 7.948853 -2.2364082 -5.7675457 14.001181 16.869871 0.5539888 8.874701 5.4776926 4.659267 -9.923509 1.5220902 -7.1631274 -5.235046 -6.4220133 -2.7771668 -7.2833037 6.6505065 10.171091 2.6756494 6.428791 4.0349917 -5.1053896 4.209165 5.2185307 2.4143436 5.7265515 -7.6658216 8.926954 -9.125082 1.4369127 -9.920773 11.533331 7.879524 10.64089 -12.210137 -12.0290165 -2.9453053 1.7755022 2.2155275 -5.7745786 1.6134017 8.801534 27.705603 -2.2902992 -3.9258413 3.4962404 2.3946445 5.2127795 -3.9304461 -3.62976 4.2710075 -9.748708 -1.5477037 9.682831 4.5204053 5.8875594 -10.05814 -10.769313 -5.289278 1.6578882 6.595604 -11.693802 4.2339535 21.39314 -19.027761 -1.719367 -19.636826 5.444546 12.082334 -6.3214498 1.0449965 2.9726794 1.0488728 23.057526 16.322369 -1.4342692 -18.48891 -5.482015 12.495489 -31.140947 25.257648 18.134544 -0.19784062 15.141992 25.950829 -14.208207 -13.307154 20.107292 15.236474 5.5408697 -3.7327147 -6.4705625 25.21535 9.629286 -8.213562 0.5147591 1.3659109 13.596037 25.0622 -25.948332 -4.5629506 22.395422 -20.78581 4.479756 15.163014 1.5495166 -9.552623 1.0690281 -10.228436 6.418322 17.304161 14.459365 20.203205 -10.878598 -20.287138 -2.152157 -14.847176 -12.92326 20.071712 -9.857707 18.467888 13.546532 -16.785593 5.652712 7.5394807 10.494761 8.112224 -8.093345 3.0151923 -10.118949 27.313095 11.702147 -21.597254 -21.511147 12.736942 -2.2660182 -13.119097 -0.5841514 10.849791 9.594352 -8.712626 8.018924 3.5267725 8.064921 16.35479 15.678888 -4.081102 -1.475621 -12.78075 -1.795297 3.9247062 8.0582285 2.540441 -0.028899342 -18.252275 -14.151499 7.023003 13.727839 1.3980943 -7.5910897 1.2370813 3.098413 2.9869075 12.160608 -10.363186 0.9367098 3.183602 -13.075711 5.6668816 4.272402 -14.8351555 4.8155646 5.3925366 -0.022356808 3.8403459 4.346958 -15.025336 1.4568437 -28.382746 0.27706683 5.0939674 -2.0947971 -2.5674841 -0.6988057 -0.44975796 10.482519 -8.756931 -9.357087 0.4712887 5.1565638 13.922632 3.2984297 -2.5781775 3.675352 15.218482 -3.3124092 -2.6338723 -6.786415 8.363636 -6.120096 10.9578905 -2.3217196 -9.440739 12.931024 11.543746 7.1457367 12.378615 -1.9377329 -11.742373 -2.4485245 14.640969 -21.29495 0.64579153 -14.259256 5.1986127 -13.223556 -3.9638581 -3.487911 10.456699 -2.786123 -0.7433743 4.370538 7.1554794 -4.758599 -4.482162 -1.1286014 14.34293 10.415274 23.646702 6.69212 -0.3198906 -8.921094 2.8055937 -1.1663635 -11.063844 -10.782071 -10.923936 -1.16497 19.51667 -2.774554 6.632071 -2.7183743 13.122398 0.15696779 12.268372 5.041126 15.229788 -3.6056924 15.799511 -13.640175 4.7920175 3.6344578 7.8906264 11.801895	N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-26-(indol-3-yl)-23-oxo-4,7,10,13,16,19-hexaoxa-22-azahexacosan-1-amide is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide.
56927755	0.862715 5.749251 -0.3010575 -0.605984 -1.2655584 -5.9186187 -0.028953344 2.8637843 -0.7779621 2.882308 4.394278 -3.5669591 0.041973058 1.8321497 -0.3324332 -0.97708035 1.9708942 0.41055232 -7.718417 3.6854079 -3.7691846 -4.6050563 -3.8839126 -1.9537921 -4.567427 0.7618486 1.0143821 4.230532 -2.2990065 -2.456861 -1.3177354 -0.47466594 0.42010814 2.7761734 4.336025 4.317005 0.57079875 3.0408576 -1.4439979 1.8152441 -2.3548458 0.6017794 -1.0920922 -1.7119492 -4.1078076 1.5736655 2.2588537 -0.788967 -1.8796732 1.0531348 4.3442254 0.50625455 1.8156757 1.8357266 3.5079384 -0.19091283 -0.7619212 -0.002914019 -2.1799417 -2.3616762 0.39303643 -2.7938266 2.7460887 4.6823454 -1.8536226 1.945364 1.6972349 0.6862931 2.5139735 0.1865032 1.450204 3.6526372 -3.5731993 1.6685967 -0.15267035 0.14692077 -3.6890166 2.193838 0.5362208 3.145649 -2.0395987 -2.8385348 -0.53892344 0.99103737 -0.5509765 -2.142693 2.3617349 1.4763265 4.318287 -0.89244986 -1.2422088 -0.59481895 1.4794787 1.0247647 -1.3312624 2.0921252 3.438067 -1.6728401 0.5028734 -0.02912566 3.3445985 1.4407116 -3.9121823 -3.1515565 -1.4747231 -1.99879 -1.5826608 0.369697 1.7645909 2.616465 -3.2628946 -2.813777 -2.5194314 0.38108426 2.1447139 -0.533969 -1.3223879 0.8303733 1.2219952 2.294517 2.6258574 1.0014558 -5.764976 -0.102075964 0.8902247 -3.498407 5.3240166 4.7545166 -1.1270404 2.245615 3.5219235 1.5444237 -3.739812 3.3465908 5.124317 -1.2334647 2.8866396 -0.03675941 6.2552443 1.7486382 -0.027878266 -0.022969395 -0.78572464 3.2241917 5.230397 -5.8274612 -1.4340824 4.8007536 -2.4826083 0.8856541 2.7990887 0.28612056 -4.923265 -0.5049246 0.6498709 2.0213366 4.61847 3.810488 4.526634 -1.5343058 -3.9134452 2.2240026 -3.0317132 -1.923626 1.0885078 -2.0902035 5.791705 1.0093422 -2.9620733 -0.36560032 0.9308681 4.417614 2.576024 -1.1550037 -1.746192 -0.8867964 6.2247095 2.8220024 -0.035589606 -2.612994 -0.17053008 -0.34931952 -3.5629878 0.2239704 2.7988083 0.8477766 0.8366113 -0.80517745 1.2335624 0.02412258 2.6634357 4.421173 2.9488478 -2.2529364 -0.40075 2.2522411 3.1881824 0.4519239 -2.380412 -0.9607009 -3.838001 -1.0600293 3.4002569 2.3174088 2.6078675 1.6376318 -0.004339069 1.7781596 3.2244153 3.3757038 1.5607034 -0.0739747 0.14677326 -0.93245524 0.47539893 0.02381517 -1.3440679 0.989893 4.265351 -0.5269725 -2.6238809 0.7579602 -1.284623 2.5171385 -2.8999648 -0.8917018 -1.8481224 1.3838855 -2.4955492 1.0085534 0.43379 2.066056 -1.9655452 0.5803665 0.24115309 -1.3656273 2.165438 -2.4090815 -2.2479107 -2.1767464 -0.6602128 0.6371057 0.28033093 -0.8183046 3.272423 -0.7392694 -2.4532566 -0.25930673 0.10702375 0.73715496 2.5010662 0.5769818 0.034129176 1.1652466 -0.2173742 -0.41132417 0.5416646 -2.917584 -0.1636304 1.3948768 0.3374348 -2.6376956 -0.09797996 -1.155098 1.2123657 -0.2980462 2.9701414 -1.0178839 1.3462503 -2.8081162 -0.05476954 0.978233 0.56325173 -2.5751834 4.64889 4.2914014 -0.9922235 -4.105759 0.39575785 0.51589817 -0.40006018 -1.1374502 -2.610291 0.6605447 2.8949482 -2.6288402 0.6375064 -0.20085797 2.4909604 0.5583685 2.6260812 -2.326722 2.8426905 -2.6075597 -0.47762865 -1.7303267 -2.2833488 1.6925744 3.0844789 2.4733357	3-dehydro-L-erythrose 4-phosphate is the ketoaldose phosphate that is the 4-phosphate of 3-dehydro-L-erythrose. It is a ketoaldose phosphate and an aldehyde. It derives from a L-erythrose.
53239714	-3.0156384 5.680421 3.5641904 -0.651453 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084927 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373111 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.6094607 6.555418 -1.2270783 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769293 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.0960956 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.7920923 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169586 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135213 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.024249 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.6317581 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.4117332 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298003 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615678 8.7298975 -7.987284 -4.9175014 -3.1102662 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	Alpha-D-GalpNAc-(1->4)-beta-D-Galp is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 4-position. It is an amino disaccharide and a glycosylgalactose derivative.
5320083	-3.0167854 1.5480139 -2.64146 -3.4210236 -1.8624406 -7.7373047 -6.7509255 3.668642 0.33293155 2.3493311 9.816153 -10.4812565 0.3195402 16.047869 9.155926 -3.3713377 8.281205 -1.245731 -15.8250265 3.099365 -3.2769575 -7.455299 -0.6015786 -7.1689963 1.2077692 -2.2752774 -0.5651536 11.603884 -3.704751 -2.8687425 -0.98369616 -1.7502407 5.8410254 3.0471087 3.1361609 5.127783 0.9386492 2.7840228 2.7882469 -3.165945 1.8237987 0.6878275 -2.443099 -10.371229 2.959379 -1.8535101 8.941166 -4.726603 3.6448352 9.133421 6.837881 -2.432725 4.9283338 7.9210863 -0.15899342 2.3398314 -8.025082 -6.755053 -4.564867 -3.2365472 -1.9583519 -3.4611447 -2.2156312 4.115346 -2.2502055 -0.56668496 2.4473352 2.5714333 1.4486094 4.664981 4.678544 -2.6651807 -3.2894323 1.1601925 -3.3969245 -4.5156555 -9.250204 13.277741 9.704053 6.9751334 -1.0371978 -5.1664057 -0.4001108 0.90603805 1.7210672 -0.4028548 -1.374367 -3.5770748 10.730666 -3.5615106 -1.9350232 -5.9797297 1.7547599 -0.7975115 2.329546 1.2985123 2.7518752 0.97217166 -3.307776 -0.5179202 -0.27077666 -9.380796 -9.407779 -2.8489945 4.208183 3.94827 1.1773994 -4.9704194 4.540031 -2.2720573 -6.0390706 -0.04267796 -5.3686943 -0.7336559 7.6795864 -6.3516645 -0.00494951 -1.4020615 4.952672 11.025829 6.808803 1.5214705 -2.7176495 -2.605883 8.112063 -10.200881 6.914865 6.620965 -6.8021398 4.3843007 4.2078257 2.151422 -10.700243 3.981359 13.745861 5.2972927 -2.89491 -3.0939782 7.2487397 11.950144 -5.7006855 -4.326958 -3.3161824 8.687999 11.717592 -10.056978 -0.40115914 0.73943824 -9.689561 -0.7298934 6.576059 -2.388019 -17.96027 4.8147283 -3.3375888 1.6615281 7.044742 3.882128 2.9807212 -10.1735325 -6.0271754 2.1646218 -1.058031 -7.44457 11.526267 -3.4476552 10.4921 7.8460073 -4.3808827 -3.9852085 1.553412 6.6297965 6.374128 -1.4410157 -0.26506436 -1.1977999 7.00093 2.9206347 -4.5319285 2.30219 5.1298623 -2.358865 -10.550119 -4.306138 4.8079977 -2.172797 -7.6904335 4.337206 0.9997936 1.6702445 5.6644983 0.69113946 0.9162503 0.62482655 -5.7105646 -0.96752995 4.729575 -3.1389155 -2.316388 -1.4864293 2.0329533 -7.7093134 2.0953732 4.4804907 -2.2917254 -0.9165801 -0.4466399 -4.0642724 5.1604967 1.5899882 -5.37095 6.514935 0.2957018 -2.4005563 4.5518165 2.2562973 1.2179883 5.516598 -1.9525524 -3.2231886 1.4167093 -7.152822 -6.6931105 -2.2367241 -7.6686115 -0.7377725 8.65475 -3.3686054 3.192681 -5.5451775 5.57178 10.170204 2.559138 -3.111139 -3.217117 -1.0296705 -1.5406193 0.3442974 -2.1003323 -4.5512886 1.8338386 -5.656404 -5.885347 -1.8394332 2.07595 -0.090448946 4.773858 0.43498188 -4.2255564 2.2380402 1.2800965 5.4317756 5.0960636 0.18945293 -4.0959334 -2.6417503 3.794032 -6.859285 1.7419516 -9.190017 0.03121005 -7.673435 -6.0822573 6.7394443 -8.67085 2.676575 -1.5025322 1.7679394 2.2156186 6.2969894 4.549166 -5.3481336 0.5862458 13.221383 10.837394 -0.9674693 5.116459 7.3235564 3.4579325 -1.7195041 -13.2898445 -4.280565 -8.324719 7.308507 6.5023623 -5.8617125 3.3004444 0.9476919 10.7052355 3.157483 2.9157982 1.7514175 9.265447 -2.1673899 1.9469647 -4.829518 1.5784659 -1.2800248 2.8186376 4.062704	Glycyrol is a member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 1 and 9, a methoxy group at position 3 and a prenyl group at position 2 respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a member of coumestans, a polyphenol, a delta-lactone and an aromatic ether. It derives from a coumestan.
21582935	4.9973745 6.298798 0.45276034 -3.6280878 -7.672987 -8.261328 -3.6347713 -2.6705759 7.1038585 9.700574 7.8421707 -9.256633 -5.819412 16.285326 4.444802 3.0272565 15.031456 -5.954478 -16.696142 7.2052855 -6.326978 -19.178854 -10.244195 0.16567744 -11.891246 4.8580537 0.34299925 17.718662 0.628458 -8.809481 3.4379287 0.54797375 -2.268958 8.878998 16.832375 0.02406992 -3.8214943 6.629162 -9.505379 -0.7664843 -10.145637 4.7046094 15.444776 -4.5957136 -4.3894854 -1.5666218 1.3637531 1.7379262 -1.5348707 8.667336 7.6922417 -9.781691 7.6954713 -0.46256953 5.224501 10.197746 -0.8435474 12.432086 -2.8570204 -2.3486822 9.949153 -9.973896 -2.54 19.234138 -5.9807644 -7.1487074 4.821535 7.569806 0.4540764 -8.986428 -8.277584 3.5010428 -13.998999 -1.4760698 6.3841796 -5.547588 -3.5818157 14.679068 5.00574 6.7131453 -3.1346714 -2.6034777 -1.5682714 8.789723 2.8349771 -6.3976555 6.627201 -5.52344 14.2777 -3.9332943 4.279094 -2.4106967 -3.4989686 1.0240723 -1.9469267 8.022268 3.1093712 7.2091017 -7.415739 -6.401227 3.4747472 -10.911788 -8.990265 1.5500853 9.911945 7.8740935 -7.979167 -8.907515 -4.420957 10.958813 -11.655077 4.8023486 4.557359 -2.8458133 12.560484 -8.749368 -1.279727 -0.30412027 8.986931 10.651706 5.867057 4.5265913 -8.317155 -2.5508232 11.374086 -17.691423 12.5564 5.201982 -7.8019724 10.342206 2.1272008 2.593384 -14.798463 5.0941987 15.778606 6.5047674 5.887388 2.1142044 14.76953 12.297623 -9.314024 1.4942753 0.5523493 3.2842245 7.055577 -10.025649 -11.580181 8.192202 -7.3595185 -0.4888909 -3.2676585 -1.8161695 -12.815018 3.60239 5.417054 -1.3207849 10.199366 7.6399107 12.562708 -7.076906 -8.322765 1.9000382 -7.8368196 -3.8214722 -13.817005 1.454842 17.10008 5.1863647 -11.755188 -5.345521 5.177353 10.766002 1.741075 1.4871061 -3.9957528 -4.6148767 2.794505 11.858082 -3.7522147 2.7483423 -7.6102686 5.108767 -10.789292 -0.027316693 6.0454507 -1.0528032 -5.382353 1.5356308 2.9144096 1.3119798 9.489089 7.949924 4.965726 -7.202387 7.665107 3.3786926 9.34013 0.07877998 2.4067762 4.897592 5.006774 3.4256551 7.652133 12.725417 5.5391636 4.7521234 8.003548 -2.3949058 4.4195566 8.095402 3.4805164 -1.1701419 -11.432078 -8.10656 0.9151411 4.021804 1.2452602 -0.5102699 2.078545 0.3071983 3.9168017 -8.741665 -5.5563765 2.8333933 -2.1238813 -13.161782 -5.4381814 4.8959394 3.9386158 5.773728 3.4144223 2.8923802 3.7310987 -3.3105006 1.6712941 2.4118378 7.41371 -0.53115445 -5.3969984 -13.0660095 -7.8458886 2.9420397 -6.0073485 5.0966787 -2.9106088 -1.7551401 -2.9563408 5.777452 -3.686414 -8.44676 3.0641584 1.4171836 -6.943619 1.9733188 3.2897568 10.480544 4.791974 -5.887662 0.40968645 3.6536365 -11.072914 0.63133645 -6.201791 2.9759007 -2.0528216 -5.258075 6.078931 -1.1238742 6.4646363 -4.5134625 2.5615458 -1.3753862 -4.5375814 9.475993 11.469823 3.2592487 -0.42344177 1.648697 -1.0598172 -4.881504 -9.936146 -4.069023 -0.10004597 1.7345194 2.0404105 -9.681239 -14.013482 -0.70417947 12.119379 4.8939333 5.4008346 -5.2885666 21.788754 3.5766277 -7.167775 -19.816986 1.3658707 -3.8704648 4.8349886 7.645369	Rubiarbonol F is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a pentacyclic triterpenoid and a pentol.
25200601	2.447747 4.4657516 1.7694548 -1.337885 -0.21687931 -5.5828185 -0.6406878 2.436763 -0.130091 2.6619267 4.0983367 -2.802732 -0.20083287 0.661892 -0.06290805 -1.9135683 0.103753656 -0.32090983 -5.9682064 3.159355 -4.993685 -4.63515 -3.5787518 -3.1959183 -4.040161 2.1046357 0.7900852 3.2854428 -2.6740656 -3.621541 -1.6480235 -1.9034786 -1.039521 3.648737 4.050561 2.3998992 -0.8707123 3.654482 -0.83595395 1.9625893 -1.8598531 -0.19648401 -0.58624375 -0.72434616 -3.2774093 1.5086164 2.3693295 -0.38662228 -1.8554078 0.56650805 5.485486 -0.5382574 2.612041 2.5279326 4.141105 -1.098144 0.94746864 -0.2541625 -2.3464453 -1.7423491 0.3573236 -3.5902739 2.4071975 4.2838345 -0.34695455 0.6461938 1.8221531 0.05598374 0.7313886 -0.25723228 0.38679406 2.3845916 -4.0951886 0.10989323 -1.1857944 -0.16563578 -4.330987 -0.30109218 1.030114 1.5828838 -1.888114 -1.968756 -0.846123 0.57738316 0.10382581 -1.6463919 2.6262012 2.7316136 3.488333 0.24731813 -1.1320392 0.6305449 0.4967097 0.37150872 -2.1767383 2.0467 3.3712132 -0.9251425 1.1162515 0.6785734 2.7895677 2.1774406 -1.5709364 -1.663595 -2.3535702 -1.9820509 -1.2536095 -0.26856947 1.3948579 3.6016676 -3.2574804 -2.765509 -2.7696924 0.8346051 2.8225923 0.428377 -0.8354815 -0.43709534 3.028703 1.570828 3.7745245 0.7432959 -5.579537 -0.73510516 2.2214074 -3.9202254 5.581679 4.501232 0.1034596 2.8001425 3.3416564 0.4502224 -3.8086903 3.5073943 3.555118 0.36267343 2.0784354 -0.28004152 5.507845 1.7029387 -0.40912038 -0.523331 -1.2075539 3.333205 5.6379976 -4.718203 0.3749858 4.7842417 -1.9972054 1.1395547 1.2570542 1.278068 -4.6265874 -1.1810445 0.76886255 0.94983137 2.3014045 3.878767 3.8204167 -1.3767709 -4.1377077 1.9865075 -2.5201137 -2.567821 1.4892857 -2.3431423 4.3392134 2.0059576 -4.63178 0.90709496 1.2325253 4.6108823 1.5102473 -0.83869886 -1.0560563 -1.7289602 6.644312 4.125119 0.9622899 -4.2617407 0.15905404 0.3782056 -2.7235365 -0.0048940927 1.1836588 0.28001714 -0.94272816 -0.23554446 2.3133702 1.9226959 2.3432548 4.9921103 0.92236406 -1.6004167 -2.025865 0.32867217 1.6220074 0.47677994 -1.3291972 -1.3594781 -4.1523786 -1.5388532 2.8991058 3.3674054 0.50360906 0.506792 0.21077234 1.7480518 3.4980981 2.6761255 0.22114572 -1.1180053 -0.26911265 -0.06402661 -0.20201111 1.4093827 -2.0587177 1.0728009 4.2440047 0.14528814 -2.0144362 0.29061547 -1.2220186 2.1395888 -4.823711 -1.918733 -0.38133487 0.5400589 -1.8007562 1.2797934 0.97683984 3.4936693 -1.4967012 -0.7682704 1.3139013 -0.54916143 3.133257 -1.9016719 -0.75746614 -1.2036226 2.1814404 0.9826032 1.5277108 -2.5998976 3.5336134 -0.5580901 0.10606903 0.19451277 0.30470955 0.8850025 1.8723434 0.3757364 0.4285974 0.38967395 -0.52494997 0.10608032 1.5782603 -3.9698048 -0.20386957 0.1653476 1.9299762 -0.9297485 -0.7357733 -2.2721941 1.8246018 -0.1357108 1.5410085 -0.5552908 3.4688067 -2.0762198 0.8078759 0.72161376 2.6808283 0.19063865 4.6334915 1.9463582 0.6317239 -4.176254 0.21370624 -0.23327407 1.0289459 -2.4889731 -3.0789642 0.6712626 3.4116795 -1.4120134 1.1182607 -0.50056714 1.6524613 0.5483169 5.0685616 0.6735337 2.3090525 -3.2993274 0.48203945 -2.199079 -2.212896 1.6464503 3.3391562 1.6643875	S-methyl 3-O-phosphonato-1-thio-D-glycerate(2-) is dianion of S-methyl 3-phospho-1-thio-D-glycerate arising from deprotonation of both OH groups of the phosphate. It is an organophosphate oxoanion and a thioester. It is a conjugate base of a S-methyl 3-phospho-1-thio-D-glycerate.
6452863	0.710778 6.920878 -2.4850705 -1.8946636 0.1324298 -5.218341 -9.005329 1.8277612 -4.856733 2.764508 4.513272 -4.156908 -1.7219815 8.346737 2.8461719 -0.30501541 4.493039 1.4566922 -4.5252414 4.875678 -4.258355 2.1754572 -3.526812 -4.956732 -0.64476955 -0.96474147 -2.2693224 7.933735 -0.9873048 -2.5519404 1.108231 -1.583618 2.721249 2.8660002 0.7738402 0.7271329 3.8053896 1.649472 -3.007376 -2.1050131 -4.5689664 2.5140252 4.2623415 -1.5341504 -1.5974693 -4.1165547 6.8361297 -5.1191683 -0.22236592 0.9358462 5.163172 -1.993977 2.3869956 -0.23632374 -3.9283314 -0.01295222 -2.829964 -2.5782745 -6.2598023 -0.8961047 0.69874215 -0.4903816 -2.0065463 4.192849 0.36547405 0.862909 -2.217025 1.3113339 -1.3321474 1.4805356 -1.8719267 3.1225579 -0.8751522 0.38241374 0.68093467 -2.626094 -3.3886218 7.9786983 5.6468997 4.9709444 1.384573 -2.4300218 0.42601752 2.2663198 -2.1338453 -4.356698 2.4252872 -5.321895 9.446321 -2.9502785 -0.6754544 -7.1302724 -1.3039055 0.25517842 -2.7381892 3.0991187 -3.2576673 0.068782896 -5.484425 -0.16609329 -1.7638891 -5.385695 -5.1005397 -1.6511647 4.876761 2.4280803 0.13962653 -4.760185 0.754188 1.8481033 -1.2060462 -3.5604556 -2.255123 -2.9320033 9.345994 -5.9694805 1.695446 1.804251 2.0756178 4.5593123 -0.1976795 0.3756911 -3.4801197 1.4166744 8.261592 -7.464463 4.4837375 5.2959895 0.34543616 1.5939586 2.59848 0.44121793 -7.729761 2.9427805 5.7744923 3.7472136 -0.4623339 -4.0260673 -1.2107973 4.2813272 -1.5760751 0.7959524 2.1625297 3.572681 7.612944 -3.1327069 -2.3527198 3.0152824 -6.1868806 2.1003351 7.6293025 -6.28879 -8.338546 1.3638946 -2.6405892 -0.43735078 2.0706234 -0.26376623 1.6102542 -6.8738647 -1.8728701 -1.4125159 -5.987164 -3.0140374 1.2525115 -2.2863064 9.6578865 3.858761 -2.820032 -5.250469 -2.2931705 -1.6098125 6.400599 -0.98938847 2.4643896 -3.6552076 1.4146059 1.7087173 -7.212671 0.7261566 6.1172147 0.75324947 -5.6229086 -1.8389993 4.4672236 0.15290079 -4.136486 1.7734251 -2.6004777 1.1042392 6.9609423 -3.5847054 0.34108877 -1.8970239 -5.126853 -1.8344305 2.9992576 -0.8567267 -0.29037842 1.5959567 4.901183 -7.5975704 1.442051 2.7474062 3.5616395 2.086327 2.0984104 -2.405164 4.204109 4.164971 -0.12856944 4.5300593 0.23640627 0.86798435 3.5550041 1.8980103 0.35080263 0.17035925 -3.721796 -2.928695 5.4058075 -10.270349 -4.3636246 -5.5465307 -5.191829 -1.2474793 4.277087 -2.7915974 0.30032766 -2.3018138 1.9332728 5.8613777 3.4326823 0.33643058 -0.7659553 0.8583301 -4.2469788 1.6713305 -0.4699858 -1.3356136 -1.0389796 -7.4185944 -5.995703 1.3839197 -2.49415 -2.8178935 3.231314 0.45748323 -5.4291506 0.75431275 2.7053838 7.4973335 5.238392 -1.4282422 -3.8195047 1.014628 4.542146 -4.857747 -0.4793022 -5.750309 -3.1895897 -1.508448 -5.6000056 2.2040865 -6.8316975 -3.2329507 -4.0293145 1.1598068 0.5849533 5.874772 1.6619258 -3.4601607 0.8098639 7.2831926 10.2595415 -5.0386953 2.306346 4.0292706 -3.94639 -1.3131826 -9.18475 -5.835595 -5.618686 6.844477 2.589288 -4.06228 2.6332405 -1.8514124 3.5814295 -0.61868817 0.5715222 0.33510545 8.178827 -2.3219616 2.4456546 -5.4694386 0.856637 -1.1339427 -0.9632715 4.360717	(R)-nefopam hydrochloride is a hydrochloride obtained by reaction of (R)-nefopam with one equivalent of hydrochloric acid (the racemic salt is an analgesic drug). It contains a (R)-nefopam(1+). It is an enantiomer of a (S)-nefopam hydrochloride.
159657	-0.4363432 2.697712 -2.0856824 -3.4044662 0.03392321 -4.1618857 -2.0155666 2.6359293 -1.6279157 0.89832795 4.2437 -6.2524395 1.21599 4.634536 1.2860774 -1.1065606 1.2723577 -0.36783946 -7.314852 3.2311544 -3.3848443 -3.68969 -0.7973544 -3.8670282 0.606992 0.7017789 0.05970379 3.475393 -2.3429384 -3.3234618 0.07432464 -0.9237072 2.566574 2.8888881 0.40476453 3.2646744 0.034411132 2.2465432 0.5937226 1.9039618 -1.5297142 1.2073659 0.7523376 -3.4948885 -2.4528751 -0.3860657 3.0729485 -0.6804998 -0.4567362 4.094302 2.9966366 0.49066296 -0.006176902 2.656697 0.2240249 0.17710856 -1.5592622 -2.1032774 -1.165486 -0.94492877 -2.1231086 -1.9286319 1.2512407 2.245382 -2.73387 1.5669141 0.8445054 1.7127354 -0.74214673 2.1364858 1.6815199 1.7654676 -2.003707 -0.47160602 -1.9048827 -1.3239009 -2.5034013 2.7559948 3.1269898 4.483475 -0.89732754 -2.1850772 0.7249049 1.0518868 0.8717656 -1.3689765 0.33835503 0.5035494 3.8620188 -1.7086095 -1.105348 -1.825711 -0.77406573 1.048317 0.3279684 1.5645463 0.91746217 0.47712827 -4.2171803 0.41751558 0.8384582 -2.376394 -3.7026985 -1.8486083 1.9616662 -0.53680235 -0.16641778 -1.8539672 0.653275 -0.03769639 -1.9918381 -2.1241753 -2.836188 -1.0514497 2.5550172 -2.028557 3.436606 0.9288733 1.2536887 3.5718355 0.7913975 0.41474116 -4.241929 -1.2655672 3.3123024 -3.62985 3.4464598 4.1898413 -0.8267158 -0.05363144 4.090584 1.4585807 -4.517272 0.7389223 4.8767138 1.6389527 -1.1817927 -0.9730345 5.2764816 2.2440023 -1.4844958 -0.3669864 -0.7082185 2.7442122 7.183323 -6.1472464 -1.8485004 2.1988895 -3.8525944 1.604974 4.0660753 -2.1906106 -7.389384 1.2418705 -1.4311033 1.6621687 4.1804748 2.434671 0.4627461 -3.3352454 -2.2721992 -0.06176375 -1.7881361 -3.0310407 3.047616 -3.3365786 7.103301 2.8761737 -1.1554184 -1.3078117 -0.8450243 1.4434316 3.6576965 -0.77643263 0.22762707 -1.7673675 6.388342 2.0660563 -3.982772 -2.231313 4.358747 -1.5657673 -5.10763 -0.87429065 3.695213 1.353641 -3.5858626 0.8052139 0.5056964 1.5195237 4.5200486 1.4386995 0.97705084 -2.7311265 -3.2683153 0.28260827 0.37244186 -0.047600985 0.19711687 -2.0115385 -1.8934517 -4.074024 0.65634495 1.0430961 -0.21972707 -0.1659921 0.799396 -1.2444309 3.9721813 2.076258 -0.19560912 3.4557943 0.37059852 0.9140666 2.1765904 0.6587157 -2.9627683 2.2375128 1.7913737 -1.9386766 -0.14670508 -2.5224051 -4.278511 0.9228163 -6.016055 -0.023111552 1.6044457 -0.70193607 -1.8745846 -0.9000717 1.8242579 6.3709707 -0.9432157 -2.5811028 -1.3470864 0.5408288 -0.19059259 0.3881611 0.2818742 -0.86577994 0.88145113 -2.2134984 -1.2101508 0.313113 0.12463066 -2.948737 0.4359081 -0.48814496 -2.7438555 1.3885561 1.5349805 4.1495466 0.36583495 0.96344805 -2.6907017 0.31412506 2.7176263 -3.4910967 0.8989613 -2.3222022 -0.1509188 -2.9378948 -2.2082255 1.5978292 -2.8173451 0.2516563 1.8925604 0.30100822 1.0303031 1.0782152 -0.10793452 -0.45672822 0.6694106 4.476731 5.2725034 -2.7904391 1.4518328 2.583723 -0.15147367 -0.81903183 -4.887655 -3.9007723 -1.990665 3.5831425 4.2202396 -2.9766464 2.0553672 0.9391292 3.9755344 0.12085661 3.2385209 -0.7022581 3.7678487 -2.6759393 -0.585515 -3.763589 1.1619754 0.094154894 1.0199239 2.3396337	3-methyl-L-tyrosine is a tyrosine derivative that is L-tyrosine in which the hydrogen at position 3 on the phenyl ring is replaced by a methyl group. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 3-methyl-L-tyrosine zwitterion.
5484006	-3.9169717 6.3159013 0.015263051 -4.1433024 -0.12927267 -16.236412 -4.8031116 3.2907503 4.3552623 1.184872 7.9334073 -10.9705105 -4.3383265 14.984548 9.370077 0.100446716 7.837881 -2.712026 -22.354954 9.886358 -7.116226 -12.554006 -3.715031 -8.63139 -0.12851039 0.6148192 0.15524429 10.090845 -2.3273818 -3.9120617 1.0757195 -2.392269 5.3073416 6.662059 7.665103 4.543007 -1.460144 6.1457086 1.6450928 -2.7269473 -5.2901077 2.1019754 -2.3422525 -7.9091606 1.8639643 -1.8726044 7.900848 -0.8698658 1.9591185 16.854298 8.3914795 -0.5452934 5.4055853 4.8027124 2.2847075 3.3731565 -7.4351406 -0.054017033 -3.9343133 -2.5272658 -2.4960494 -6.314968 -0.61718357 4.051322 -2.6996107 -1.9542663 3.998695 3.8769255 -2.6773458 3.4446824 4.339556 0.21142273 -3.3062282 2.3217595 -3.323364 -7.3634963 -12.077859 16.405869 8.691519 8.924604 -2.5913243 -7.6860204 -0.9785989 0.64149404 4.134396 -2.378452 3.2036936 -0.90363735 14.72773 -6.000651 -1.5703413 -9.246985 -1.5975275 0.14246556 2.4471898 0.4555447 4.0534563 1.5490968 -5.9208775 0.14416853 3.975724 -8.869019 -12.846263 -3.048338 9.899585 2.9869277 -1.5736368 -1.3029897 3.5106363 -1.6762915 -7.891783 -0.11882366 -1.3080055 -0.94415104 13.861428 -8.417912 -2.5625448 -0.68397915 7.424268 10.924308 7.806588 2.7453203 -11.6192665 -4.7640114 10.2739315 -12.948041 9.755762 9.775212 -11.231169 4.13282 2.463959 3.19545 -12.68384 4.803308 20.007885 7.532947 -0.7690015 -5.789612 10.566834 12.643588 -6.9356527 -3.2296336 -0.4700709 8.686081 19.166178 -10.618625 -3.4223104 5.9545107 -10.302584 0.60286665 12.151816 -1.7574928 -19.062357 4.4022083 -5.3342443 5.9620986 13.72449 5.5607934 5.570387 -10.64523 -8.202443 0.72045326 -4.3099566 -4.9078264 12.867944 -3.6056204 21.813467 5.829908 -3.9912407 -3.9598444 2.325333 6.450773 9.997173 -4.8237743 -0.16583137 0.5497024 10.204481 5.711474 -6.0155573 3.5539148 -0.067169875 -3.2218266 -14.4942045 -3.1068816 4.9793053 -3.695633 -3.9249969 1.7900288 1.3625245 2.3289194 8.585193 1.745853 1.5714139 3.838179 -7.579202 2.2112334 5.917562 -1.3126849 -2.0231836 -2.7202406 2.4194772 -9.040943 5.288125 7.663705 0.86833227 -1.7752726 -3.0164397 -3.2468467 4.081703 4.0236225 -0.5747815 5.698062 -3.0554674 -1.0730903 2.4269276 4.092675 -2.1946833 5.2920213 0.6413981 -6.9221096 1.0331383 -8.887973 -5.263863 2.1832402 -8.944451 -5.85413 5.2738686 -1.2193588 3.1551192 -4.307115 4.621554 10.344304 4.1852326 -1.9057375 -4.8650527 -1.9108113 1.8343085 2.0605752 -5.9022317 -6.2238865 -0.29930162 -8.008518 -6.1447988 -0.83070165 8.067569 -0.98739815 3.3216968 -3.2869644 -3.7415667 1.665536 3.4721336 8.412234 1.2429328 3.4723532 -1.2558069 1.2746259 3.670317 -12.682475 -0.28116 -4.87788 -2.7490454 -8.064964 -3.603124 5.438597 -7.314638 -1.506312 2.6555092 1.4060513 4.54203 4.3939652 5.879634 -2.5619478 -2.409313 11.927548 15.89174 5.7058277 4.5649953 2.2756672 5.032445 0.45829743 -8.966915 -7.6839657 -4.145062 6.7689567 10.545935 -8.935007 -0.08172485 -0.51846343 13.208019 4.047595 1.7078258 -2.0151935 14.546982 -3.6776013 3.4644713 -10.713089 1.881235 -5.1980352 5.9354706 5.3439236	Quercetin 3-O-beta-D-glucofuranoside is a quercetin O-glucoside in which a glucofuranosyl residue is attached at position 3 of quercetin via a beta-glycosidic linkage. It has a role as a metabolite. It is a beta-D-glucoside, a quercetin O-glucoside, a monosaccharide derivative and a tetrahydroxyflavone.
667490	-1.8574603 3.830469 -0.66657525 0.3314083 1.7280991 -2.9818752 -2.6160665 2.9470704 0.5756552 0.25257787 1.3655815 -3.3765368 2.6620724 4.246839 2.4040592 0.05286908 -0.2601797 1.9143066 -6.149198 3.3202977 -3.7546802 0.2865239 -2.8463464 -2.2353406 -2.3015523 -0.1808237 -1.4166119 1.2246556 -1.3429066 -1.900372 0.14470689 0.45350447 1.7695314 1.389402 2.534709 1.2519318 1.9974349 1.1772561 2.352651 -1.0742908 0.22743884 -0.63790965 -2.3620536 -1.1334637 -2.5183043 -0.57805836 3.1540422 -0.10434109 0.037652086 0.14876772 2.6998453 -1.1013103 1.6164252 2.1773727 0.300699 -3.3332374 -0.09712449 -3.3869438 -3.3351955 -1.5781928 -2.5611465 0.30497843 1.6396822 1.197433 -2.2259417 0.35817957 -2.5471067 1.314422 -0.82719874 0.48068178 -0.90949416 1.5405134 -2.753664 -2.6459203 -1.1336904 1.3836846 -3.3371792 0.7078065 2.631456 4.473856 2.0714579 0.07268691 2.3789816 3.7599235 -2.4561856 1.1964078 4.0277743 -0.6658137 0.94575906 -2.0346482 -2.282945 -1.4868242 -0.36737666 -0.9334834 -0.7944225 1.1625533 -0.2023693 -0.6384933 -2.4243398 -1.5189041 -2.0280542 -0.23763317 -2.4678538 -0.25015995 3.546008 -2.1069868 4.0462976 -1.2924477 -0.99751353 3.403461 -0.12517618 -2.7619348 -1.386267 -1.6921816 2.9312022 -1.9630811 3.0034854 0.6991756 3.3680668 3.0102882 2.196761 -0.8791186 -5.4411488 -0.37427583 4.2821503 -1.9948599 5.856855 1.1336677 2.3266895 3.478012 4.418861 -0.7177982 -4.807374 1.8626419 6.279221 0.80713063 0.5806538 -4.178502 4.104431 6.5882483 -0.18119471 -0.9943548 2.089543 4.787667 3.756576 -1.2615883 -0.87016773 2.1900382 -4.9751496 1.2625198 2.9765105 2.039737 -8.150658 -1.031906 -0.31585693 -2.2826025 3.786115 0.24776632 1.663054 -4.5631456 0.692412 1.0790435 -4.520646 -0.26700303 2.3303053 -5.805822 3.6190019 1.1454917 0.15433206 -0.7764606 -2.608251 -2.4690466 3.6537857 -2.637167 3.0332775 -0.8812579 -0.75655574 -0.5274042 1.3384058 1.0632677 3.1787448 -1.7315527 1.432842 -1.6126331 4.74976 -3.4499922 -2.6880739 1.9561656 -0.8554652 -1.7619209 8.628471 0.914554 -1.5080677 -1.647866 -2.6117952 0.16146195 -0.044137374 -2.5088885 -0.85839164 -2.2291474 4.273112 -4.783345 3.5971742 0.7738634 -0.7117743 2.853373 1.4263823 -1.9141828 4.272139 3.562121 0.51493144 5.399207 3.479867 3.4743607 4.722064 3.0515125 -0.0498249 4.1153154 -1.5218626 -0.6870894 1.2647264 -7.5031962 -1.8390852 -1.6645983 -4.3813057 -1.2298332 2.1344593 -4.156337 2.346689 -3.5583973 -2.2465506 3.3149838 0.42661572 -1.217172 0.33140704 0.030123688 0.13973553 0.11128461 2.801972 0.62389433 2.4215748 -4.8254457 -3.1107504 -0.6209047 0.94769275 -1.4347863 1.9385021 0.43070662 -0.68044925 1.1787417 2.9397752 1.4706641 2.361516 0.4345451 -2.5298448 1.6316379 1.5680084 -6.3064675 0.5149177 -2.0753732 -1.6815848 -1.2953604 -3.9551315 2.0436406 -4.0256205 0.17463182 0.45141867 1.4904743 1.2498226 1.1301248 0.665594 1.4337424 0.6850347 3.8069208 4.765718 -4.0722775 4.3459144 1.1096541 -0.8232396 -2.991803 0.34745187 -3.3973784 -3.270542 1.7028421 2.0881784 -3.715588 0.033989057 -0.027329458 0.89223343 -3.0903912 1.9085155 -0.04979055 1.3766817 -2.082907 0.29988873 -0.3819641 -0.3619421 0.96143246 0.89001745 -0.5739291	Purine-6-thiol is a thiol that is the tautomer of mercaptopurine. It has a role as an antineoplastic agent and an antimetabolite. It is a tautomer of a mercaptopurine. It derives from a hydride of a 7H-purine.
90479	-0.5882896 5.950756 -0.44368118 -2.4623265 -0.47223356 -5.49254 -3.8222296 0.77724123 -0.68518835 0.9190654 6.7560077 -5.8592005 2.664421 5.3189015 1.9805146 -1.5100394 1.1825371 -0.70853496 -9.451764 6.5323114 -3.612225 -0.7531024 -0.52651346 -4.895392 -3.313204 -2.158359 -1.7603239 6.73893 -1.7347509 -4.609437 0.23718472 -1.2291124 -0.42469537 4.150201 3.639111 2.908402 0.64736974 2.9038537 1.0664554 -0.20881288 -1.9755417 3.3959305 -1.9107733 -4.3279347 -3.8130484 -3.272216 4.5533023 -2.3548777 -0.95682764 1.8557229 7.9846377 -1.571853 0.9225603 2.1024113 1.559721 -2.373394 -0.49361935 -3.4445834 -4.1319304 -1.0819107 -1.8661959 -2.008691 0.89608777 6.1597495 -1.317174 2.025888 0.24228036 1.3384181 0.39757976 1.6258835 -1.7211688 3.6158457 -5.659607 2.1114094 -1.8969079 0.5403459 -6.8305016 4.0674977 3.8360796 6.7624364 -0.44464394 -1.8899426 -0.57941717 1.9670726 -1.6800941 -2.9364626 0.683704 -0.7757715 7.6120386 -2.3115113 -2.2713058 -3.3883026 1.1446482 2.6899736 -0.4640258 1.4706447 3.7237144 -1.2700526 -1.1402259 -0.3668214 0.28010702 -0.6170632 -2.7553318 -0.95849264 0.025176108 -0.19093928 1.4918495 -6.183667 -0.3625481 4.852449 -2.7324512 -4.4241395 -5.1197553 0.13973595 3.0168848 0.6121507 1.2188197 1.8442739 0.71520036 1.6253123 1.9370519 -0.9588225 -4.3687787 -1.0377408 4.801822 -7.34451 7.655197 4.3334823 0.20519993 2.9101346 5.445344 -1.2056566 -6.761531 4.404016 3.4323738 1.2762073 -1.1607556 -1.4188933 3.0142777 4.251401 -1.3215097 0.28104922 -2.864697 0.2296038 7.0750976 -5.336686 -1.2665507 3.508494 -3.2464097 1.4604076 4.7473397 -1.9522071 -8.259161 1.836791 -0.12866938 1.7688191 1.6970702 1.7419885 3.2002819 -5.5344176 -3.2450502 -1.6695076 -4.401064 -0.88498276 2.8483877 -3.1330132 9.3901825 5.377685 -4.9401884 -1.0172269 1.5896599 1.7164956 3.477295 1.3266617 2.1011174 -2.838296 5.7955856 2.1272762 -4.064425 -2.0484269 3.2852428 0.22330141 -2.5793242 -0.91938806 2.745474 0.814113 -5.1797357 2.17782 -0.021413647 0.70192736 3.9164886 1.3638215 0.8614635 -3.8034685 -1.7669141 -1.6926386 2.7734776 0.011495531 0.3064396 0.20966372 -1.4373273 -3.3491874 2.7060342 3.5185225 2.2665353 0.69271916 1.4357297 -0.34000838 4.5564995 3.8737872 -2.1397986 1.5169015 0.3311736 1.579746 0.94791114 3.0271103 -2.552544 4.770063 3.2690105 -0.6381157 0.9423466 -4.983854 -3.6883283 0.21086875 -6.7857504 0.10417944 2.5068796 -1.2070146 0.6201084 -1.1804743 4.7850623 8.895141 -1.6478614 -2.44784 0.13424848 1.4770024 0.2743803 -0.49426773 -0.75877506 0.26604533 0.5578946 -0.6730741 0.9501656 -0.48397738 -0.8636677 -2.4957492 1.4311917 -1.2287259 -2.8024473 1.3030419 0.4989927 1.9038829 4.4000697 -2.2061121 -1.8645728 1.6935003 0.5623512 -3.9387338 1.2174691 -0.82816404 -0.5092899 -0.84924686 -4.311987 0.5537976 -0.17757231 -0.66843426 -0.69342476 2.017625 1.3286 1.4435664 2.112109 -2.482731 2.993725 3.7997677 7.903013 -3.6526966 3.6235797 0.47832873 1.2050216 -1.5072634 -3.3022373 -6.222956 -6.784701 4.691565 3.495446 -0.3243847 3.9210942 -2.2936642 0.5833528 -2.2455235 2.555843 0.9103868 4.3285775 -4.9412985 2.3823242 -3.958645 -1.6367004 1.3574048 -0.04741318 3.0521896	Isocarbophos is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an avicide. It derives from an isopropyl salicylate.
11247668	-0.31503356 5.5852766 -4.440736 -5.764867 -2.3001082 -9.858811 -4.922672 3.37882 -2.1197398 5.2563267 8.616113 -9.784316 3.566166 12.7177515 6.732901 -1.0663534 8.612954 -0.16524948 -15.277696 3.290858 -4.486875 -10.900943 -3.0658498 -9.806098 -0.9736315 -0.3603628 3.5183244 15.6701145 -3.8843033 -2.2714117 -0.79423237 -2.1878211 4.782133 4.817927 4.424017 4.515662 0.7765564 3.600502 -1.1792705 -2.2176108 0.08546632 -0.3123321 1.1072254 -8.403493 -0.65948266 -3.213158 7.4709773 -4.4525123 1.3806614 9.762658 7.9698935 -0.840085 6.9992075 7.3042216 1.5777733 3.6234953 -8.312039 -2.963042 -2.6995761 -2.9346187 -1.1047438 -5.5194345 -2.1476386 7.325134 -1.9515234 -0.69009125 4.0555983 2.60084 1.052068 4.8062615 6.065271 1.2095852 -4.1451626 1.0298159 -2.025068 -5.4477468 -10.731091 10.972139 10.5615425 5.744162 -2.4361298 -4.9652596 -0.77845186 0.7489934 2.4097686 -3.2887762 0.31848657 -4.554103 13.151651 -3.602569 -1.0978562 -3.9743743 1.4421492 1.4739298 0.8010154 3.7585397 2.962568 0.5124423 -5.022962 -0.2968731 4.078673 -9.734995 -13.014499 -5.398682 4.994941 3.2331028 -4.394154 -2.2511919 3.8175116 -0.68436074 -5.7657113 -2.6934848 -6.0490527 -0.19127041 6.376902 -7.547109 -0.41315958 -2.1481807 5.307925 12.167815 7.3986006 1.9785291 -4.1612535 -2.1051407 8.907243 -11.732683 8.117676 8.0345955 -6.121315 5.079987 5.3670154 0.7627966 -13.255463 1.7760538 15.376592 5.3000045 -2.3377023 -1.7434595 11.748917 10.010757 -7.2082705 -2.6002543 -1.7552284 10.018302 11.035824 -15.639196 -2.383689 0.64449793 -12.335177 3.1372175 5.5322275 -2.8775382 -20.939226 6.2512994 -0.79575574 0.5449028 9.688004 6.519594 2.8604965 -9.413797 -8.160871 4.126362 -1.014972 -8.578567 6.5443306 -3.0947244 12.440743 7.5268073 -4.670257 -5.3220654 -2.6186068 6.615512 5.8688564 -1.397293 -1.8602403 -2.6349628 8.735435 5.535976 -5.567386 1.8154283 5.435341 -2.7719042 -13.495264 -4.6023417 7.9479547 -2.4539723 -8.025488 2.3197129 2.0465665 4.0764318 4.615296 5.5219193 2.6849256 -0.9543025 -7.209836 0.97919625 8.022865 -2.3465586 -0.34745693 0.30514374 1.8295083 -9.806924 5.5966444 5.8161817 -0.7164342 -2.028368 -0.4798476 -3.7671192 6.956808 1.9712734 -1.6653019 7.0513697 -0.18630058 -6.2276883 4.193166 0.74152035 -0.43182683 1.5820059 3.0074632 -4.132188 2.9060683 -3.50709 -6.6554837 2.8993268 -12.166941 -0.9031204 3.1415718 -0.5256597 0.045825332 -1.8073078 5.7518387 7.3451433 3.2261329 -4.389086 -1.4189713 -0.243007 -1.3142723 -1.1309687 -1.6764964 -7.7445126 0.094237074 -5.264526 -5.7604666 -2.799243 2.8881981 -0.5968156 0.9058937 -0.5082669 -2.31109 2.880393 3.7830734 8.723337 1.3075116 3.5217552 -3.211044 -2.1503153 6.159672 -10.157375 -0.1126371 -3.9067385 -1.072727 -9.964183 -6.215288 1.3343668 -8.663723 4.082062 3.255384 2.128295 3.995264 2.9946387 1.6603284 -3.1214783 1.1800548 11.901738 8.747669 -0.7456891 3.8690994 5.9873343 3.4621441 -1.1890943 -16.674175 -3.1983008 -8.369335 6.5566816 9.044768 -8.649803 0.09509836 -1.1886642 13.44995 4.114853 3.311045 1.6587037 10.640969 -0.068322614 0.32081473 -9.478185 5.4764705 -2.684109 4.452961 5.633266	Tanariflavanone D is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a 6-hydroxy-3,7-dimethylocta-2,7-dienyl group at position 6. Isolated from Macaranga tanarius, it exhibits antineoplastic and radical scavenging activities. It has a role as a metabolite, a radical scavenger and an antineoplastic agent. It is a tetrahydroxyflavanone, a secondary alcohol and a member of 4'-hydroxyflavanones.
49866209	-2.6413426 6.3230886 -3.5842779 -4.8867326 -0.90780056 -10.1037855 -5.6101766 5.091842 -1.0802778 2.867167 7.2115097 -10.908877 0.3468534 7.578041 4.3508744 -3.94255 3.60551 -0.20800428 -13.62972 6.271539 -5.9297943 -6.9584618 -3.1114273 -8.229195 -0.84249425 0.5015644 -0.0963763 7.3248177 -4.52246 -7.8996873 -0.725066 -2.1314046 5.06634 9.033446 2.6392438 8.348625 -0.46903363 3.9120114 4.636951 2.9292674 -1.2313752 3.265648 -1.44487 -3.8185675 -3.7256663 -0.62860626 8.188522 -2.0657496 -1.3907005 7.8494215 8.321083 -0.077145055 3.1964862 7.281644 3.347685 -0.5170524 -2.2284772 -3.4077284 -2.798426 -2.0609143 -1.3677424 -5.1510105 1.4014922 3.574784 -6.508431 3.1566105 3.0458734 4.4185705 -2.0867105 4.576202 4.878705 1.1494418 -6.655022 -1.1703773 -4.9284534 -1.4542387 -9.354047 6.308549 6.6816626 8.4911785 -3.9045315 -6.394466 0.73487693 3.9800596 1.778903 -1.8397913 -1.079885 2.0905094 7.5356035 -3.045759 -3.3813832 -4.533319 -0.59536266 3.2765007 0.37072438 0.32404852 2.6775231 -2.679227 -5.560996 0.32065433 -0.8342593 -4.606327 -7.539468 -3.1535215 2.922629 -1.0343715 -0.9033555 -1.2038989 0.47112924 3.8461044 -5.717313 -2.873785 -6.064961 -1.336961 6.749429 -4.471115 2.545584 3.3137279 5.034735 9.696816 4.1312757 -1.2348166 -6.5561104 -4.5606422 8.486921 -5.8819685 12.529638 8.814075 -4.8378134 3.4107442 7.3983192 4.1390834 -11.017584 6.4383383 11.847844 2.7642539 -3.0462334 -2.8614016 9.789964 8.773251 -2.6640844 -3.9581406 -0.945548 8.66799 12.951704 -8.534879 -3.1273367 5.5675607 -9.163639 0.16895531 7.7982006 -2.7482817 -13.802685 2.7264838 -2.63366 -0.8012604 7.862315 2.554727 3.7719748 -8.758112 -5.787573 -0.12962548 -5.2891164 -5.3185787 8.12886 -8.392278 13.807234 6.9285817 -4.71971 -2.3701458 -0.23637621 0.98686075 8.07541 -0.93231654 1.6423287 -1.9699185 11.144004 4.98894 -4.756052 -1.5634661 6.2947736 -4.428174 -7.150714 -0.897797 5.014204 1.8490138 -7.383683 3.659029 2.6632783 1.3115653 10.643858 0.7046472 1.0293989 -2.2642558 -6.948556 -1.1768856 2.0905633 -0.7837856 0.43778276 -4.1555433 -3.0724764 -8.934747 0.42658436 5.8110256 -2.798567 1.2432482 3.7035246 -2.6217017 7.8735504 3.3041697 -2.1340024 8.459723 3.6709206 3.579192 6.964469 5.495499 -3.8680508 4.8928037 0.5855124 -1.733108 0.96636397 -6.735373 -9.609773 0.118393265 -10.609468 0.70218474 6.0051804 -3.4901042 0.43732527 -2.430744 2.438949 10.759798 -1.4254546 -5.1960635 -1.528001 2.3636487 1.6323811 0.71463054 0.046833962 -1.065275 3.1117158 -6.1738787 -5.552196 -0.7363571 0.1722027 -5.3403997 6.52787 0.07196039 -5.436634 2.2920892 6.5759873 5.9720116 4.5916567 1.5736346 -5.5914283 0.32225305 7.655011 -6.1853914 2.6080432 -8.233894 1.0922855 -6.781349 -6.406006 4.5959826 -6.0442095 0.90183187 1.9222635 2.8056107 4.846648 2.9042006 2.3224416 -0.22140577 4.009959 12.403967 12.939735 -3.2777247 3.4548807 3.2475078 -0.65634495 -1.5852082 -8.308997 -4.682286 -0.6043601 7.2639213 6.003009 -3.1574912 3.4145029 0.6075916 6.349901 -1.3169531 7.325755 -1.6851264 7.529089 -5.120828 1.4191198 -6.770334 1.7369196 0.4528794 3.596451 3.0839026	Grixazone B is a cysteine derivative that is the S-(2-amino-8-carboxy-3-oxo-3H-phenoxazin-1-yl) derivative of N-acetyl-L-cysteine. It has a role as a metabolite. It is a cysteine derivative, a N-acetyl-amino acid, a phenoxazine and a L-cysteine derivative. It is a conjugate acid of a grixazone B(2-).
91972305	10.900084 10.978563 5.301978 -23.184093 10.030668 -12.927689 -9.596411 21.951532 -20.09368 12.621335 16.020592 -35.642845 0.1638305 -10.873682 -9.547478 -11.243567 -9.83688 20.642561 -28.942024 -5.152062 -21.735098 -14.506763 -3.7364316 -48.591637 -8.97838 37.670925 1.5942171 31.77492 -18.924883 -17.761274 6.0031176 -18.051329 -3.645943 18.783728 23.639462 15.660847 -25.292784 51.492256 -12.71709 25.612556 -11.47302 -36.493767 0.6674961 -4.005469 -33.95427 -2.0903633 -11.614558 10.987136 -1.6664336 23.499992 22.507483 10.905937 20.297249 18.500975 18.058283 -26.391207 6.5846987 -3.0840037 2.1394627 -8.958724 -7.4306197 -39.038567 2.0100818 46.10281 26.479239 -3.3150473 -4.685036 -3.2466836 10.483773 -11.993052 -3.5641608 -8.534713 -14.395229 21.014866 -4.0553703 -1.0454378 -0.85712004 20.397839 4.157612 3.0766423 -25.56089 -7.705345 2.6526327 25.004654 7.591361 -2.4558213 15.972172 9.302105 43.09372 -23.03727 12.689725 26.75247 21.399855 -9.015597 0.7603075 -2.72474 1.0182639 -1.0317061 18.298494 28.07892 19.563457 18.192059 -20.208439 -1.1133071 -27.55229 21.318518 5.490464 6.616547 13.562411 37.168003 -16.007338 21.708216 -26.219826 -4.4482846 10.173346 -6.4032726 -1.0225027 12.583845 24.04412 35.673832 41.430187 17.148623 -30.288263 -1.8624846 12.404215 -52.147305 24.969667 37.663517 4.8562503 20.540403 42.754128 -27.49927 -14.336466 14.540287 24.162653 -9.300581 23.865566 13.021815 45.74993 -5.9853587 -26.267694 4.1847353 3.733494 19.148922 37.158287 -47.63187 -18.020252 39.205833 -26.732365 5.81269 10.497254 0.42706358 -23.067272 6.6947136 -20.157942 13.100902 23.975922 35.63936 50.728657 0.41527385 -35.416492 8.148934 -22.885334 -28.833086 25.149113 5.3530307 19.135427 34.579994 -15.150306 27.054403 11.632425 30.231676 -7.2252493 2.0741937 -10.299929 -4.30441 43.774654 20.309156 -45.928936 -48.67953 4.5013795 7.2832427 -16.010801 4.2513146 27.564253 14.566473 -4.501022 0.23189725 23.114355 35.20568 7.236803 45.559525 -13.554771 -1.7755656 -4.7141166 8.048858 -1.9173706 26.843075 20.536789 6.3923655 -25.16444 -3.9182527 13.514517 12.375862 8.653041 -32.224934 2.6825361 2.065504 -2.1624649 1.3847682 -13.154348 -5.602577 20.025011 -34.85865 0.9736921 -4.726013 -27.625622 -7.608841 27.591005 -16.426275 -10.119996 15.654394 -18.92218 16.192652 -65.00141 4.5073533 -20.204515 -1.9238354 -25.427073 29.731853 -1.747035 4.4821014 -21.23995 -12.928206 0.9192195 0.8041018 41.206955 3.3710883 -12.672741 6.365275 -5.520711 -15.9005785 9.614895 -7.011423 12.18748 13.344388 10.459568 -9.220402 -13.064753 24.934801 22.27106 -3.695887 -7.1905875 13.883785 4.147535 -7.894242 21.135588 -31.892935 -28.802841 -15.327231 3.7556715 -20.877455 -1.7030271 -14.990503 17.35543 -0.35533643 0.45631778 -29.188847 29.378061 -11.277188 -22.195518 -15.431162 1.5822783 6.3081303 3.7616742 36.952396 -15.068053 -19.863096 23.862015 -18.803598 -19.09041 -10.10524 -12.53881 -11.199501 31.587221 9.752342 2.982573 -2.3209777 25.322933 21.44549 26.439114 6.5726147 23.063272 0.17623562 10.997839 -28.278898 23.541857 -5.1156034 16.4476 21.461626	(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate is a C81 alpha-mycolate having a C55 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid.
6426851	-0.38707083 1.3892391 0.24326983 -3.6840343 1.0276456 -6.1049986 -1.0393298 0.5296571 -2.6166828 1.2153056 3.7163339 -5.7872043 0.117720455 3.0309362 -0.49923074 -2.2261548 -1.9491986 -1.0378331 -8.35929 2.2161622 -3.970915 -5.1666093 -0.21538796 -3.2095869 -2.8481002 1.4970663 0.21728814 7.6098647 -1.5958241 -6.092987 -0.16569784 -5.2839904 -3.1482873 2.492037 4.3643913 3.9450788 -2.1646168 6.8597646 0.10974778 5.424047 -2.7602582 -1.4959769 -2.2096748 -1.499408 -7.5035744 0.13983452 2.4540086 -0.47215563 0.67642146 2.3717437 5.1475506 0.15189195 4.1155066 -0.041673407 4.229588 -2.161476 2.8622012 -0.36119908 -2.1728847 -3.2780507 0.2769324 -5.275715 3.46861 4.6260076 -1.9505018 2.6327183 3.371122 1.2111418 2.302707 -2.9684906 -0.23437923 4.2316527 -5.84415 1.492836 -1.6092783 0.36534202 -5.5473247 1.7152617 1.310546 5.43014 -2.6851976 -0.1543841 -2.7253118 3.480487 2.406549 -2.754611 1.621083 2.2455354 4.9376607 -0.44356996 -3.069322 0.77995443 1.5519533 0.49891537 -2.4782069 3.3824103 2.1645074 1.4289743 0.097285256 0.78218657 2.2265646 -0.8281224 -0.71754134 -1.5913594 -5.771201 -0.5954225 -2.3375487 -3.3454375 0.981547 5.404033 -4.648374 -2.4072292 -6.9192452 -0.4359848 2.0262566 4.05708 1.147772 3.17759 1.39448 2.4535134 4.9426856 -0.9278871 -1.6061428 0.09688715 -0.07747768 -10.307577 7.860755 9.344832 -0.49331117 3.0605237 6.1515965 -2.8891196 -4.512039 2.17984 2.141016 0.71424997 0.1227 0.7589587 9.38051 1.1996846 -4.25396 0.17876223 -1.362246 2.3857996 6.91458 -7.21908 0.8398164 3.716452 -3.0548716 -0.17167051 0.8736264 -1.0119927 -9.050115 1.4924475 -1.0233643 1.3236033 1.610161 4.006563 7.3185267 -1.5780449 -4.551817 4.2141714 -1.6163168 -5.7733526 1.7736048 -3.6250892 3.2239978 5.333142 -1.4697309 3.1446285 2.548914 6.800854 0.96355605 4.680235 -0.18495318 -0.6377727 8.577149 3.901344 -5.264186 -7.4478574 3.611548 0.47966778 -3.243261 -2.8605716 3.3327332 1.0359652 -6.960259 4.2252135 1.3929125 5.0508304 7.208528 8.803853 0.8650214 -2.5358148 -0.42855883 -1.2088587 2.1310303 4.1877804 1.8287991 0.12402595 -3.404048 -0.58444935 1.3556002 1.7734812 1.9261919 0.41524678 2.740853 -0.17828766 3.5800586 2.6777768 -1.2898086 -1.4267845 -1.067184 -1.1027478 -1.3696895 1.2793329 -2.1986628 0.4443674 4.026195 -0.1156611 -0.8698444 3.4059393 -2.8402016 1.5422457 -7.1702986 -0.9018995 -2.173399 2.0568562 -2.4847913 1.9188617 5.322839 3.9773095 -3.564514 -4.7375336 5.372619 0.8989134 5.1358013 -1.2140762 -3.4656124 -0.62095565 -1.0011617 2.8850062 2.0278392 -1.6231154 2.647895 -0.5830827 -1.5002214 1.7335931 -2.423736 -0.12439015 2.8339076 3.9625425 -0.9871247 0.5827122 -0.44774646 -0.20373112 3.8244882 -0.47016978 -0.518192 -0.8800484 3.5322425 -3.7195897 0.25401893 -2.189864 4.337281 3.261408 0.8072946 -1.6449708 3.6235843 -1.1463699 -2.3364346 -1.2369943 3.4858267 4.968374 4.442699 1.7001367 0.9315097 -1.0534959 -0.4242115 -4.520059 -3.55071 0.2952752 -1.581314 1.5961671 3.367548 1.9529332 2.8082535 -2.130437 1.1215966 -1.6672091 7.691598 3.173769 3.8738432 -5.2651873 0.370721 -7.968798 -2.872941 3.247017 2.562199 3.1345308	O-isovalerylcarnitine is a C5-acylcarnitine having isovaleryl as the acyl substituent. It has a role as a human metabolite. It derives from an isovaleric acid.
5459945	1.9783576 6.5387335 1.7817874 -2.7593448 -2.7416432 -7.953269 -1.9965903 2.5307908 -0.54046524 1.920763 5.8768425 -5.574572 -1.2293636 1.4131956 -0.6135002 -1.643762 -0.8595029 -0.8185096 -8.49349 3.5078652 -6.6553645 -6.435043 -3.779088 -3.7714603 -5.455376 2.179498 1.114278 4.3510075 -3.093625 -4.5482216 -0.7603588 -2.8536582 -0.84078854 3.4543278 4.9567356 4.8151875 -0.60457844 3.7223587 -3.0475285 3.7435555 -4.2364845 0.115584806 -1.9257563 -2.6887448 -3.3306653 2.3781345 2.466579 0.011429578 -2.692461 1.3693161 6.711453 0.12293372 2.1101205 2.4289522 4.496942 -0.4001832 1.7985055 0.7963023 -2.987255 -2.6277773 0.36729437 -4.866333 3.1181097 4.606703 -0.25740564 0.9252133 3.6548245 0.90849364 0.05829379 0.35395184 1.1186011 5.162149 -4.412486 0.006058499 -1.8269852 -0.45843312 -5.1967316 1.094557 1.1820331 3.4535577 -2.5397434 -3.7438643 -1.0945528 0.56178665 0.53688025 -3.5903437 4.2949643 3.4454412 6.1891255 0.17847502 -1.6193404 -2.274468 0.74326694 0.77252924 -1.279054 4.7171187 3.7963977 0.11789417 -0.6099497 1.0378512 4.418097 1.0121136 -3.7051291 -3.6583734 -1.4619995 -3.7517297 -3.4980383 1.2429802 1.1787233 2.917222 -2.82092 -4.8851824 -2.984838 0.6820269 4.2741733 0.48433992 -1.9109889 0.48915756 2.5947328 2.4075248 3.6001856 0.87371886 -7.818527 0.5598665 1.5049007 -4.4988823 6.043815 6.9240637 -0.8594495 2.2128658 4.2065935 1.7029463 -4.9829297 3.0173454 5.74792 -0.83663565 2.1412013 -0.011449099 7.7044168 0.5765533 -1.075641 -0.7596168 -2.1116598 3.795295 5.9095035 -7.7515016 0.16794743 4.4159055 -0.9347526 0.5715581 1.6369447 0.90587044 -6.6268077 -0.60594153 2.287859 1.8147972 4.4116426 4.8207874 4.1079507 -1.5370462 -3.7521663 2.139994 -2.7308383 -3.4309788 1.3405848 -2.021344 6.326994 0.523497 -3.8204226 1.2125535 0.52874947 5.8088226 2.35739 -1.592097 -3.0683243 -1.1734613 7.3156004 5.780747 0.4161132 -5.5934267 -1.1248927 0.502843 -4.764837 0.3304105 1.5383899 -0.010940626 0.30355203 0.39307344 2.7026525 2.4921262 1.9243139 5.9872155 1.8009249 -1.9622543 -0.6478274 0.49325654 3.498053 0.9192816 -2.92853 -1.4945366 -3.5022058 0.4814259 3.4761171 3.5900633 3.3234773 1.0279447 0.36501104 1.9555004 4.1792846 3.1099093 3.0378811 -2.0439749 -1.0655347 1.1559154 -1.1246688 1.7278777 -1.956491 1.4707031 5.242522 0.043590777 -2.2976975 -0.3433149 -0.97542036 2.46276 -4.9299293 -2.1192348 -1.0517457 1.5544641 -3.451424 2.2123256 0.42332214 4.0522876 -1.8507285 -0.07323262 3.0665512 -2.9179506 2.6852746 -2.4201486 -1.9548161 -2.2874823 0.08803705 1.0251212 1.112815 -1.6947452 5.9900584 -0.11578103 -2.0681524 0.25220934 -0.06817725 0.57847774 3.5499363 0.64542145 0.122598626 1.8690972 -0.398749 -0.1445865 0.7428256 -2.3031435 -0.025920466 1.7312129 2.0697253 -2.2561903 0.13421164 -0.9293914 1.9820828 0.56227356 1.50281 -0.2939249 3.1449575 -4.2224126 1.7238896 0.4129408 -0.03459262 -1.9798326 7.421073 4.7446227 0.2662723 -5.2702317 -0.15848188 1.2245994 1.1206305 -1.3036731 -2.278473 1.4667873 5.130513 -2.269713 -1.0189214 0.18374674 2.7922559 0.8973401 5.106562 0.25242543 4.3303757 -5.819142 -0.69399375 -4.4963183 -3.9441364 2.4380035 3.577004 3.1775336	L-rhamnulose 1-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-rhamnulose 1-phosphate; major species at pH 7.3. It is a conjugate base of a L-rhamnulose 1-phosphate.
12305976	7.341184 2.4008963 -0.47258192 -2.231855 -3.8013425 1.0952353 -3.5779028 -1.0613621 -0.24073702 6.2664027 8.421856 -5.6693273 -1.8314049 8.146655 1.2424662 0.30848616 11.277905 -1.2005928 -4.8694034 3.3945324 -2.4081256 -6.676577 -6.603153 1.3751435 -6.3386326 2.1101415 -0.5734244 11.822277 -0.49404436 -5.7695303 3.18898 2.0184646 -3.3372672 4.846652 9.546609 -1.4672143 -1.0958481 3.8581448 -3.3573496 -0.9792541 -5.5571766 2.8574595 11.830916 -2.6612923 -1.2945164 -0.006604418 1.0329334 -1.1060481 -1.7434521 2.8940663 4.4106216 -4.9329743 2.3443415 -0.21835592 0.014964417 7.638438 0.14597493 6.5820084 -2.0842948 -0.30022514 6.6694746 -6.215668 -2.1575892 12.169103 -2.377325 -2.8817885 1.4453709 2.247027 1.8047885 -3.292174 -6.212116 -0.57091236 -5.1555996 -1.7528154 4.841184 -3.29639 2.0822773 8.854861 3.1878161 3.2950015 -3.079532 -0.7126558 -1.1767163 8.088778 2.4655216 -5.015569 3.184816 -5.907494 9.991866 -3.47539 5.0819173 -0.91411054 -4.068386 1.480176 -0.9601459 6.345009 -1.9326179 2.390092 -3.7577474 -2.0241914 1.3092244 -8.990676 -4.8763123 1.7599176 3.8863375 5.5407166 -5.646206 -7.4790964 -4.9447455 8.036144 -5.9832635 4.3930354 3.333889 -0.9070591 6.155656 -4.5872555 -0.20044647 -1.3450749 4.5705605 6.903591 1.5341076 3.959986 -1.862226 -0.5633231 7.556564 -9.017949 6.8020387 1.9843558 -0.7381089 6.867224 1.3284386 0.8263189 -9.145197 2.4063575 5.711172 3.2009532 4.4242563 3.3101497 7.075488 5.6093926 -4.6267977 0.3295436 0.908239 3.0522976 -1.0351114 -4.6218324 -6.234442 5.487187 -2.1333623 0.53874904 -6.2937493 -0.42388654 -4.731219 1.8754343 4.6878157 -2.3549461 2.5683534 3.9648438 6.0635376 -3.5198727 -4.034277 1.0273144 -5.8728523 -2.629724 -9.959041 0.006096267 7.078023 2.542266 -4.4637175 -3.2053008 0.28499997 5.023636 -0.52656674 0.6761259 -3.8558362 -1.8147123 -2.61886 5.878279 -2.4615397 1.3654056 -3.728058 4.190828 -5.4682193 1.0549735 4.422156 -0.2202349 -3.0986063 1.1259269 0.94312596 1.9776901 5.7225523 4.9069123 3.2598205 -5.7845025 3.9574974 0.62098014 5.0492096 -1.4378221 1.8968467 3.853549 4.356103 3.4160655 3.6872334 6.4480023 3.24929 4.21379 4.2912064 0.23436986 0.8239332 5.3283997 -0.17768404 -1.8281417 -4.213218 -5.8770843 3.5494246 0.96714896 1.1046579 -4.4370155 -0.5323997 3.1579158 5.5196934 -4.2192955 -3.9355042 -1.8747127 0.43984878 -6.263401 -2.976409 0.5814263 0.36880067 6.322236 -2.0599265 -1.3567617 3.5670946 -2.6553113 1.9983783 3.6017013 2.6031847 -0.017664399 -1.7854779 -8.818513 -4.051691 -0.18874383 -3.6371427 2.3714514 -6.9574428 -1.6335621 -0.2544024 6.1669593 -3.832143 -3.7695026 1.7514482 0.91347414 -0.25736877 1.0213116 0.67732304 7.056748 4.4698315 -3.5560548 1.3788869 -1.8796816 -6.7902703 2.875207 -5.809091 -1.0560219 -3.702448 -4.056482 1.202043 -2.027741 5.98232 -0.9268992 0.11556184 -2.327533 -3.0753174 6.7315383 5.535757 -2.2506764 -3.0797863 0.48550087 -2.7605352 -6.2042108 -8.519971 -3.6262412 -1.1934663 0.792133 -0.772647 -4.6092095 -9.255022 -1.2990367 7.766651 3.8921192 3.7891936 -1.1839352 10.408624 2.6283708 -3.1274896 -10.268833 0.7066451 -2.6235013 0.31446403 5.8344216	Isopimarane is a carbotricyclic compound that is tetradecahydrophenanthrenewhich is substituted by an ethyl group at position 7 and by methyl groups at positions 1, 1, 4a, and 7 (the 4aR,4bS,7S,8aS,10aS isomer). It is a diterpene, a terpenoid fundamental parent and a carbotricyclic compound.
65517	4.836838 4.486413 -2.8490772 -0.5459783 -3.519977 -6.7979145 -5.6235013 -1.5093248 3.6171336 7.6583376 4.551778 -4.640307 -1.8490471 11.242709 2.964934 1.7215186 10.218865 -2.3633108 -8.133648 6.793171 -5.7888484 -8.177854 -7.608462 -0.21849886 -6.745038 2.0240266 0.12170644 11.911598 -0.08111022 -5.2689815 0.9161328 2.1308358 -0.42518896 4.8403344 9.5910225 0.0060100555 -1.569879 4.091801 -5.015751 0.56407374 -6.113936 2.322805 10.714665 -0.73274386 0.57227623 -3.368065 3.0918071 -2.2088962 -3.0582252 5.465976 5.4184475 -3.9480646 5.641699 -1.8866249 2.653777 6.5575457 -0.5610282 5.616936 -1.6333233 0.7984873 6.451343 -5.6187105 -4.6392875 7.2115088 -3.7268982 -2.2850966 1.2668599 6.052509 0.44209278 -3.7173085 -3.4770527 2.1648993 -4.2579145 -1.0945458 5.3454256 -6.8246856 -2.4720972 8.845472 4.496916 4.8754992 -2.1636746 -2.7899482 -1.129483 7.236712 2.2934475 -6.3468456 4.576489 -3.7284923 10.934536 -5.4261966 4.5563188 -1.4453375 -3.9023247 2.4081562 -2.6021075 4.4348545 -1.5861241 1.3462982 -4.688897 -2.0018535 0.12689444 -9.36213 -8.653195 1.2094191 7.3337803 2.8498404 -6.0843887 -7.0145936 -5.7285576 6.0066147 -7.9900274 3.0689273 5.8859277 -0.6321177 7.5377855 -6.040104 0.0019715484 -0.7088118 5.3417687 6.5075727 3.5451744 2.4555917 -4.3665113 -3.7260995 8.565858 -9.337289 8.985531 4.0504394 -4.7530737 8.167789 3.6025484 3.2681231 -8.525673 2.194088 9.653965 3.5055828 5.640154 3.206346 6.877593 8.576842 -6.1328583 0.5174076 1.1093789 4.322454 1.6223851 -2.60449 -6.2003365 4.7124934 -3.5210087 0.5822119 -1.0730674 -2.7968662 -6.199039 1.702435 3.3552818 -1.9894909 7.133964 2.7609735 5.6637 -3.537121 -6.1879992 2.0351648 -7.6286974 -2.3232415 -9.618542 -2.4362938 8.44365 1.0320038 -5.2543387 -3.112997 -0.14493105 3.559239 1.9483409 1.7664064 -2.072459 -2.3547318 -0.47720858 7.946228 -1.3654336 4.6845965 -2.7222633 5.610914 -7.9817314 -1.2610204 4.3072896 -1.4229537 -1.9629138 0.012957841 2.0987482 2.4274151 7.1036434 5.2210903 5.65857 -4.1954727 1.4548893 2.7581084 6.9956355 -0.7866087 1.689854 3.3385694 3.9726737 -1.9473283 5.847654 6.269898 5.175137 6.1235394 2.9149218 -1.493353 1.3843739 5.224519 0.52547044 -0.47497517 -4.071796 -4.3928475 1.7124339 2.9606357 1.0516247 -3.8947632 -1.4280332 -0.44453782 4.317692 -7.000185 -3.3449118 1.3496939 0.9880502 -8.623334 -3.3273218 0.39190152 0.6060144 3.5497203 0.3706878 -0.57924557 5.9200754 -0.5068941 0.26486164 2.6520574 3.9336972 1.0143934 -1.0928676 -7.92698 -6.231242 -3.3622274 -5.232751 2.377823 -4.366271 -0.67174166 0.5475721 5.0714498 -1.0855687 -5.5535126 2.6001587 2.2502818 -3.4080925 2.6814978 0.23969607 6.6254134 5.466406 -4.441052 1.3844784 2.765819 -6.9160476 1.9953885 -4.1769195 0.18488477 -6.9445624 -5.7649064 1.4032025 -2.4078255 4.3276353 -0.20847617 -0.6786859 -0.94459736 -4.2712007 7.4866905 6.61458 -0.72240126 -1.7589817 -1.9563222 -1.8878016 -6.3584127 -8.44953 -4.0072103 1.2033396 1.5075672 1.1131886 -8.268705 -10.179133 -0.9088813 9.32678 4.4136314 0.25278842 -2.8107333 11.996762 0.9250172 -3.3444486 -9.667225 2.5045838 -3.7666507 1.7443465 4.9402733	7alpha-hydroxydehydroepiandrosterone is an androstanoid that is dehydroepiandrosterone carrying an additional hydroxy substituent at the 7alpha-position. It has a role as an estrogen, an anti-inflammatory agent, an antioxidant, a rat metabolite and a human xenobiotic metabolite. It is a 17-oxo steroid, a 3beta-hydroxy-Delta(5)-steroid, an androstanoid and a 7alpha-hydroxy steroid. It derives from a dehydroepiandrosterone.
10748327	8.099589 13.354199 -4.886721 -2.9080634 -10.467696 -13.276642 -8.745353 -1.354881 4.5691156 18.537296 13.137148 -9.89606 -12.318668 21.376057 8.832599 0.43680775 22.503454 -6.052591 -31.191343 13.3234625 -10.892908 -29.003916 -21.969042 3.365891 -15.865158 7.9618692 -0.65084636 23.742674 4.0077767 -18.034607 10.120242 -5.359551 -5.0293694 18.020319 32.140053 -4.8180575 -6.7023597 17.509907 -9.879828 -5.030064 -17.333199 12.970987 20.767921 -8.489348 -1.8220727 -5.8364916 0.34865245 -1.1573465 -4.4434776 19.186102 15.182771 -13.228281 15.212861 -2.3693442 9.7959385 17.438179 -6.2147846 18.347795 -9.091691 -1.2883953 17.24643 -14.316802 -3.992478 31.490353 -8.611898 -6.5454865 8.844378 11.555272 1.5437315 -12.173955 -11.959328 2.3712723 -18.22328 1.9493054 11.643191 -6.632962 -6.3052793 23.994192 8.197518 13.125888 -15.186108 -2.4463692 -0.3844519 17.52767 9.342162 -15.79898 12.283855 -11.780588 26.289444 -10.526871 6.214761 1.484768 -8.256166 2.0514932 -8.650595 12.986727 -1.6332989 5.0333996 -3.5289001 -7.862787 8.8928585 -20.305449 -19.428644 1.989025 19.9951 12.6341915 -7.8905973 -13.069391 -11.08077 14.021216 -15.464505 7.1500206 5.38814 -4.3544726 27.844336 -13.012954 -1.1411033 3.7247794 15.350681 15.980707 5.4812756 8.748575 -12.738285 -0.95671666 19.38852 -33.06338 25.462795 10.309402 -13.600899 19.59798 6.12984 7.343351 -30.838305 19.881866 33.047264 6.742997 11.557408 3.1324754 18.948792 20.030739 -6.381068 -3.4777963 -2.522396 6.6930428 10.369467 -11.136196 -14.918165 19.465275 -14.613437 -0.7894434 -3.2291052 1.2326689 -21.061523 9.310345 2.4848177 -3.431877 18.923164 10.525506 17.872324 -13.238629 -17.526882 0.5458724 -16.710032 -5.759246 -5.7656016 -3.5699606 36.41521 16.41531 -21.832243 -7.515551 4.9778967 19.189137 7.2058616 0.06861204 -9.3632 -3.7186716 3.5740457 16.910543 -7.724487 2.086962 -13.335169 5.6488414 -22.43922 1.1934172 9.095438 -5.174133 -9.067169 3.0368736 2.7303956 1.8836038 13.53218 11.487939 4.8972898 0.023095071 9.072223 2.1689506 14.213178 -1.8947947 5.4203544 11.713008 10.875315 -0.3524575 7.3485923 22.458633 11.919457 4.942547 7.563347 -2.4491868 2.861106 14.082162 4.2327724 -4.593547 -7.3335013 -15.540534 3.0224884 5.8220525 2.9733372 -4.488309 -1.4843707 -2.1685674 6.467392 -13.719353 -3.4697337 3.4393802 -7.5570908 -16.143333 -13.115761 2.219804 2.6873453 11.420702 0.48530635 1.0318679 10.304997 -0.478374 1.0372643 4.4903684 7.415099 -0.102282695 -15.92653 -23.30792 -9.098701 -3.8976512 -12.581512 2.9708393 -3.7753482 -2.718372 0.43732044 1.9993435 -12.050826 -14.802552 11.86083 3.8962922 -3.4254687 15.227198 6.063298 14.434133 9.628349 -13.803692 -2.6340697 1.7738206 -19.63195 2.6672506 -9.456083 -2.7332184 -7.539984 -7.9873576 7.112301 -5.875634 17.258844 3.0382743 4.7650313 -8.223148 -8.673241 9.155339 20.771317 0.42915016 -3.7126324 1.0132626 -1.6044158 -4.8219094 -20.3737 -10.113404 -3.0679352 13.334432 6.412437 -16.329538 -20.732674 -5.435287 20.259272 12.1752205 5.433019 -11.701479 33.475914 -0.58662707 -7.2837954 -32.421776 4.9742355 -8.902138 4.1246934 14.865537	Ossamycin is a macrolide antibiotic that was originally isolated from the culture broths of Streptomyces hygroscopicus var. ossamyceticus. It has a role as an antineoplastic agent and a bacterial metabolite. It is a macrolide antibiotic, a spiroketal, a cyclic hemiketal, a secondary alcohol, a tertiary alcohol and an organic heterotetracyclic compound.
474760	-4.767029 5.9008965 -4.766087 -4.475947 -1.3345503 -10.646918 -6.6518283 3.4667683 -1.3931538 4.6829767 6.611165 -8.341946 -0.90241724 7.675655 3.4066415 -1.3523321 4.9491324 -0.47364467 -16.173094 6.8694572 -7.753581 -9.171141 -5.8209133 -7.459248 -3.7061846 -2.0982144 -0.29119545 12.784577 -0.96863794 -6.9516683 3.3090363 -6.349347 2.116641 6.410318 6.665133 4.694696 1.2806897 4.0063944 -1.2537478 1.2190359 -6.1616955 5.223348 2.0700722 -3.9919434 -5.526876 -9.160027 7.8766026 -2.089755 0.14083475 10.355568 11.0576515 -0.8923917 6.488762 4.9179606 1.5030603 -0.45138526 -3.640916 -1.2920728 -5.490622 -0.5172482 -0.53299993 -4.4986234 -0.1338543 7.720189 -4.0392947 2.6891212 5.598944 4.1772127 1.7687638 1.8283633 -2.6985707 3.3896828 -9.07077 0.7102931 -1.7466042 -3.3928547 -11.7068615 12.73154 5.4322014 10.0149765 -3.4986682 -3.8401191 2.145184 4.226639 -0.08567217 -4.830419 3.112011 -4.3117514 14.201943 -5.326045 -3.7677066 -4.7405133 -1.617595 2.822144 -5.3223133 2.3520665 1.5677483 2.0993714 -5.459502 -3.5284886 0.60488075 -6.6090174 -10.5407 -4.3850813 8.399089 1.8408575 -1.2682106 -7.148585 -0.7951877 4.8488183 -4.9878845 -5.3502274 -7.126008 -2.604324 10.026639 -6.0663424 2.8263762 4.112399 5.217391 6.621912 2.7974622 -0.23101558 -7.888188 -3.1836226 11.21272 -13.246133 14.508101 8.912581 -2.1378038 4.056448 7.929725 2.0262947 -13.218611 8.115122 12.762069 4.855711 0.13068503 -4.823235 7.620819 9.448476 -1.8499407 -1.8384835 -3.2809026 6.683685 12.909566 -9.7690525 -2.1972587 6.1577783 -11.259214 -1.5035089 8.970319 -4.264103 -16.99377 4.423428 -0.85281223 -2.5346115 10.150746 1.4869378 6.4135885 -10.982679 -9.034213 0.17010956 -6.917842 -4.2930017 4.6732154 -5.0870833 20.42446 8.46193 -8.654109 -6.773208 0.3937709 3.8746684 9.507595 1.2016993 -0.73087406 -7.2205772 5.536398 6.1167884 -7.9793806 -1.259285 4.7426553 -0.41968808 -9.826105 -0.7757019 4.7504897 -0.8753594 -5.467714 4.2308674 0.4843192 1.7012119 9.4111805 0.15978338 2.0276554 -1.3157145 -4.2784495 -2.454656 5.580855 0.7366166 0.8921331 1.2363751 -2.339009 -9.8284 3.3111026 11.915756 -0.2704749 1.5354754 3.4688454 -2.3875237 6.316835 4.9787507 2.286255 1.5531498 2.4201212 -1.1929448 2.785577 5.72394 -3.252143 0.2159605 -1.7106749 -2.2189891 3.5048985 -9.851413 -9.430418 0.5665267 -10.453998 -1.5638685 3.9751737 0.10886673 -1.8901284 -2.2654543 2.6089926 8.515685 1.6929085 -1.8163037 -1.485434 2.035651 -0.302445 -0.22328308 -2.472816 -3.2243874 -2.0162039 -5.7355986 -6.2827177 0.102779925 3.7154496 -4.024731 3.6872585 -1.0011742 -7.668286 -1.7782121 8.20205 7.52043 0.6324877 1.5211072 -5.8468823 2.831523 5.4573293 -8.829776 -0.64007497 -2.981889 -3.5587056 -5.6389766 -6.4582815 2.2813792 -6.592764 -1.1561465 -2.2393408 3.5834522 4.9134307 5.0888805 2.8560605 -5.9157205 3.124108 8.831022 13.9226265 -4.8139834 2.7548594 3.9125183 -0.5449067 0.096686944 -13.832938 -6.4949703 -4.6585546 11.27734 7.892456 -5.5817394 1.2436066 -2.9915142 8.169573 -1.2154194 5.5230994 -2.619752 12.062189 -4.594764 0.91958535 -13.173819 1.747635 -3.1681015 -0.564359 7.5706515	UK-3A is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-pyridine-2-yl)carbonyl]amino group at position 3 and an isobutyryloxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is a lactone, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide.
15817006	-0.9729937 2.1439238 -1.5744144 -4.0829744 -1.8998494 -2.768466 0.9747447 3.3510847 -0.96907365 -0.21638927 2.1465402 -4.7219663 1.0642519 3.5278149 0.4656059 -3.2259843 -0.64155006 0.07407063 -7.611467 4.9158726 -4.186031 -4.5402913 -3.8418021 -3.4173791 -1.223638 1.2517315 -0.02883014 1.190805 -0.18421115 -2.6382687 0.66049576 -1.0035381 2.578733 2.4157038 2.4424152 2.071399 0.27816752 1.580826 2.0803847 1.2396173 -1.0699525 -1.5083745 -2.2525342 -2.3262002 -1.0595194 1.4829235 2.0985153 -0.3733304 -2.281409 2.5106702 3.5763361 1.0004171 -0.43261725 4.40267 1.1589972 0.87840605 0.93298805 -0.93832356 -1.663985 -1.1103762 -1.0667762 -1.4698902 1.8608226 2.7351272 -3.3637967 3.8025117 1.212447 1.183145 -1.190604 2.1953723 1.6047019 0.89309084 -4.939491 -3.0699387 -3.616853 -0.74108255 -1.3744057 2.157818 2.702262 4.4824 -3.6320739 -1.61162 0.59800756 1.4179568 1.748981 -1.0631789 1.1534076 1.8299584 2.3708687 0.14710885 -1.8779229 -0.8412616 -0.678522 1.1401862 -0.76917994 2.839736 0.8760002 -0.1594153 -2.7934933 1.6579419 3.6044607 -1.0730932 -3.7904234 -2.6259801 0.2848753 -1.9201579 1.2745216 1.5312759 -1.0456176 0.3363146 -0.5992678 -1.4133941 -3.4148037 -0.021646207 1.493278 -1.0411956 3.121154 1.4806175 2.1525137 4.185692 1.1533489 -0.79879314 -5.5407186 -0.35623544 2.0594974 -1.813191 4.3282228 2.5309124 -0.85081625 0.020279363 5.7413206 -0.41324937 -6.416398 3.0186105 6.826767 1.4208091 -0.3512743 -2.3672252 7.206966 1.7509763 -1.1480944 -0.3639634 -0.044166666 3.703432 6.2708306 -5.253197 -1.6803731 3.8868465 -2.935298 0.9411055 1.9167471 -0.4566037 -7.9889407 0.91710144 -1.118362 0.04746352 6.4946055 2.1851988 -1.1021221 -2.7033494 -0.9240194 0.9020373 -2.8600757 -2.3201456 1.9309375 -5.6645937 7.1364017 2.5694308 0.08567162 0.492876 -1.0390481 0.38874874 3.5163822 -2.547887 0.3304459 -0.7764561 6.003292 0.64803934 -2.5259347 -1.7206823 2.7432 -2.180001 -2.2180798 -0.30285084 3.6262355 -0.6591872 -2.9359937 3.6457875 1.7617797 -0.45408547 4.894673 3.1194396 0.24574085 -2.8403974 -2.8203502 -0.2723637 0.16897471 -0.9123431 0.90227187 -1.6741049 -1.1181009 -4.9275565 2.3653111 1.5655537 -0.6484509 -0.33657634 0.43264937 -0.5533198 2.4287217 1.4375646 1.0217427 4.3544416 2.2315924 4.2298083 4.417954 0.67777014 -2.69805 2.6697488 1.1135311 1.6908932 0.9644639 -2.241909 -3.1362267 2.269363 -6.6026993 -0.8778904 1.0572355 -2.4044816 0.47048423 0.119662985 0.113685794 4.4833994 -1.0725282 -2.4692612 1.0814183 -0.14263377 0.7637284 0.64439 0.26232833 0.43105334 1.8762591 -3.467638 -2.6974652 -0.89876044 2.0534496 -1.4239631 1.2541461 -0.6444242 -2.501001 0.924571 2.2067473 3.018162 1.9819131 2.803404 -3.015576 0.41702962 3.15179 -5.445141 3.4084733 -1.1777534 -1.9675587 -3.3988805 -0.18132542 0.7131395 -0.9660064 1.1549003 3.0299885 0.9625299 3.603596 -0.7536878 0.10674214 1.0959026 1.1540674 3.4380636 4.571117 -2.4883718 0.9168428 0.7784582 -0.7797291 -1.9988472 -3.3369954 -1.8680813 -2.77794 2.0138414 4.751985 -2.2887678 0.6306628 2.0354848 2.675863 -1.2282431 3.6079128 -2.606645 3.1533103 -3.3779383 -0.05539295 -2.4925883 0.94085246 1.3021147 2.9685404 1.444066	2,5-diiodo-L-histidine is an iodoamino acid that is L-histidine in which the imidazole ring is substituted by iodine at positions 2- and 5(4). It is an iodoamino acid, a non-proteinogenic L-alpha-amino acid and a L-histidine derivative.
876160	-1.1639898 2.5543413 -0.37778467 -1.7233245 -1.7100587 -5.4860516 -5.181799 -1.0401316 -2.0213704 2.2238355 7.6920543 -4.828504 2.8440301 6.211105 3.523972 -1.3832202 1.9574714 -0.00788942 -7.2732973 3.8753395 -0.45785177 -1.7870619 0.899072 -4.3442726 -2.2232945 -2.078784 0.7636241 7.4366636 -1.4072675 -2.2432492 1.1618705 -1.7567621 1.215884 2.4381886 2.6875088 2.7233677 1.1759809 1.8764482 1.9196802 -0.8495485 0.39470872 3.2284586 -0.76429605 -4.264573 1.5808371 -3.5004265 3.477399 -3.1807733 1.4699671 1.37466 5.3623967 -1.155152 1.3633151 2.2019928 0.122694016 -0.30391264 -2.7313287 -1.7987419 -1.29168 -1.2959691 -1.9988661 -0.091846704 -2.2769651 3.5165486 -0.44717878 0.4027188 1.4266838 -0.98412406 1.6099497 -0.2712698 2.1173763 1.1426139 -2.5127697 1.1414306 -1.6670228 -1.5450846 -6.9529996 6.058539 4.7079477 4.777412 -0.67369926 -2.05675 -0.3086404 1.4756411 1.0379388 -2.09811 -2.6065805 -2.9221456 6.847458 -2.2747247 -2.019533 -2.4646807 2.0613627 0.86697924 0.38607562 0.029522248 2.7043417 -0.24552181 -1.7018118 -0.7038045 1.6463373 -4.4327126 -3.4324334 -1.6588113 -0.18387562 2.6447906 -0.27925354 -5.596001 1.9108933 1.7261024 -1.2941159 -1.9704598 -4.7300963 -2.3034322 3.4124517 -1.0741382 0.67841095 2.8443682 0.86113125 3.0187004 2.1603312 -0.91800135 0.88447475 -0.65783745 4.2971272 -7.5919547 4.8758006 3.963767 -2.1631324 2.2608278 2.3397267 -0.2472189 -6.2427745 1.5088567 4.4141846 2.1905713 -0.6231087 -1.5215998 3.355742 5.09663 -1.9132227 0.090713345 -2.0085027 1.5569401 5.8588147 -7.7213926 -1.3683631 1.3476868 -2.6940694 0.6467939 1.9586964 -1.5577166 -7.9125543 2.521849 0.6576034 1.2165195 1.1182036 0.60734093 3.5307124 -4.670191 -4.500825 1.3981732 -0.41905367 -2.4357178 5.302709 -1.2112044 4.580431 5.847332 -3.5186002 -0.7928412 1.3391546 3.984002 2.493536 1.5100815 0.50204635 -0.9417075 4.041059 2.7632895 -2.967637 -0.7137827 2.8739095 -0.087294556 -5.1607704 -2.3314984 1.4773947 -1.1329261 -5.812583 1.218514 -0.50306267 0.9638208 2.392146 0.7562008 2.3650107 -0.8833476 0.043325678 0.75939524 4.7004914 -1.2875813 1.4374971 1.0997673 1.3129911 -2.1525302 1.2098725 2.2866857 0.28976756 -0.22645618 -0.09820104 -1.3630098 3.6939735 1.5464561 -1.534392 2.3558788 1.8699284 -1.9576402 3.1727343 1.0541743 -0.23407981 0.6776901 0.6622295 -0.28593928 1.8612338 -1.6417466 -4.816475 0.36911964 -3.8850956 0.5862348 2.9094334 -0.5016243 -0.18017255 -0.29688662 2.4338267 6.3890924 0.7815183 -2.8704422 -0.46470234 0.3699829 -1.9053763 -0.7392494 -2.200455 -1.7265248 -0.6608667 -0.593084 0.2145901 -0.99330235 -0.37173027 -0.21269539 0.80252016 0.6190239 -2.870878 1.4131604 -0.17225261 3.3496296 2.0693893 -0.34644175 -2.018807 -1.0483938 1.1579762 -1.786483 0.014981225 -2.8118074 -0.058671743 -3.3403893 -3.8223393 -0.03813209 -4.1984777 1.5006661 -0.6865431 0.9395431 0.99177766 1.8201365 0.39342654 -3.8343737 1.0560836 4.789882 2.9461522 -2.201605 2.0485928 3.7809908 1.9250193 -0.7801439 -7.1144776 -1.3523648 -4.1349897 4.1414585 2.8328364 -1.0451391 3.4705875 -0.27498683 3.1896176 1.5899509 1.8502204 2.0600808 3.4890344 -1.9020123 1.7481856 -2.625116 -0.49873954 0.13010055 0.91762686 3.693439	Isoeugenol acetate is a phenylpropanoid that is the acetate ester of trans-isoeugenol. It is a phenylpropanoid, a monomethoxybenzene and a member of phenyl acetates. It derives from a trans-isoeugenol.
12599	3.0654666 10.466054 -0.09732446 -1.066028 3.6767912 -12.254598 -5.1546326 7.6220646 6.24075 5.939538 5.5452037 -8.9551115 -2.7044122 9.8685055 4.2489734 -0.40505457 3.174929 -0.7397679 -17.156523 6.5778303 -7.2769837 -6.2571898 -11.873012 -2.9518552 -7.654329 0.60685146 -2.810765 6.813555 0.5256982 -6.6707983 2.1154926 2.9109778 2.909313 3.3754292 10.177985 0.11881213 1.4191394 6.588519 2.0684593 -5.0660777 -6.332372 2.4827056 -1.2705716 -1.8475657 -6.218897 -0.13215916 3.32124 0.09731718 1.0379843 3.906373 6.8006997 -3.5655885 4.730586 4.558798 5.8961997 -2.5365741 -1.4591677 -2.1217837 -5.245823 -5.5873284 1.1509299 -3.2900596 3.7485917 5.6818156 -4.0709705 -1.1884353 0.20017189 1.6021696 1.6294955 2.1636686 -0.5792762 1.2838314 -7.881399 2.2075381 -0.15080336 1.602828 -7.6819882 7.363202 3.0068035 3.26912 -1.3700738 -4.035139 2.035419 4.5501156 -1.9665799 0.013913959 8.161545 0.58353746 6.2663755 -6.9374857 -2.1111693 -3.0487242 2.4377615 -2.0093694 -3.1738796 0.048024334 5.0656066 -1.572673 0.40762433 -2.175557 2.148702 0.8688654 -7.8904934 -0.24556409 4.0862613 -1.1098201 3.2872384 -1.2576846 2.175395 7.8187723 -6.0731783 -0.666279 -1.2531401 -2.8763037 10.109326 -3.295261 0.012373857 1.1219883 9.47072 4.8625407 8.101186 -1.3953074 -15.01634 0.25249487 7.342251 -7.568745 13.99484 5.078454 -2.5139513 6.9075723 2.6061928 2.7674327 -9.675526 9.468544 14.916819 1.8029323 5.2702923 -1.7775497 9.296937 9.498134 1.8692698 -1.6009144 2.725736 6.192067 11.089487 -5.389425 -4.3924904 12.674642 -11.55449 1.9990097 9.248109 0.37854996 -13.45876 -0.629482 -3.1773584 2.7539728 10.79475 8.573044 8.80565 -5.109145 -3.9832265 -1.7311003 -12.31361 -2.7205222 0.772004 -7.2982407 17.06493 4.1314425 -3.7615821 -2.6536298 2.7934496 -0.69849277 9.156338 -5.2821207 2.0655825 -1.6507165 5.668991 0.15839863 4.531388 3.6603684 -1.611424 -0.2535247 -0.29966956 -3.6396818 8.673724 -1.5862358 0.04263878 -3.4499168 -0.8425322 -3.994226 9.885799 1.0620255 -0.091163576 -2.10304 -3.219404 3.6809528 -2.274541 -4.5235834 -1.8711873 -0.9155548 1.1091372 -4.003077 6.230167 6.293925 3.713569 2.7614017 1.0795568 -5.7234945 5.750904 6.33409 3.070169 3.867932 -0.95243454 6.6547613 -0.51617074 7.5383916 2.8106408 5.284661 1.5873443 -3.0996573 -1.5732548 -12.943498 -3.5249152 2.5189023 -5.1528535 -6.8118396 -2.0848804 -3.4926708 2.9924438 -4.7203526 -0.5534433 5.027749 0.039616495 0.8173452 -1.957499 1.6634116 7.113923 -1.0658051 -0.8374168 -3.7000458 0.51685494 -5.096952 -3.973651 0.3132187 4.753867 -0.52834594 0.21577892 -3.8574095 -0.43912947 -3.4099495 4.5539737 4.190734 3.275597 -0.681895 0.48021138 6.0918264 -1.2489674 -11.866245 -3.7918165 -2.3396184 -4.4433117 -2.313242 -1.0795636 3.340159 0.054306418 -3.1397252 1.5094478 0.81372863 -0.29016274 0.73669386 1.034615 4.5201645 4.7264986 -3.3256986 11.990897 1.434687 2.8281095 -6.2547174 -1.4220091 1.8693545 3.30197 -5.3364644 -0.985933 0.27259564 2.0857103 -9.34312 -0.6080722 -4.820227 2.1495616 -4.368468 2.6409283 -2.7670648 6.9535966 -3.5376897 0.36833203 -5.9926715 -2.0878322 2.6766157 0.006192133 2.6229699	2'-deoxyadenosine 5'-monophosphate is a purine 2'-deoxyribonucleoside 5'-monophosphate having adenine as the nucleobase. It has a role as a fundamental metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate and a 2'-deoxyadenosine 5'-phosphate. It is a conjugate acid of a 2'-deoxyadenosine 5'-monophosphate(2-).
91825680	2.1704738 3.1076016 -1.4348032 0.10373561 1.2985752 -3.2277315 -3.8677595 1.4079041 -0.5005016 2.9431536 0.53927255 -2.4625092 -1.1440295 2.8964164 -2.2072163 1.1454688 3.3860009 0.3901445 -3.2066169 3.6371427 -2.902025 -0.7554003 -5.184274 -3.9957561 -1.356017 1.1259025 0.44507933 5.2481413 -1.714997 -1.6678902 0.1281884 -0.63578063 0.609281 3.87635 3.5165071 -0.2564026 -1.5728995 1.778032 -1.700512 0.47547027 -0.9963993 -0.28151393 2.8618944 2.9688704 -2.7161305 -1.1890873 1.0534626 -0.310027 -0.35265464 1.1676664 1.6240379 -2.0067694 1.7709842 0.317929 -0.8215491 -0.9906464 1.4701098 -0.19460289 -1.513936 -2.1667688 -0.119016975 -1.2281364 0.45528546 4.7662773 -1.678391 -0.79409057 -0.25586277 2.8619986 -1.7717625 0.77081704 -0.6223324 1.8788159 -1.0896887 -0.5939416 0.6654357 -1.9487144 -1.9182523 3.5299935 2.8348222 2.578686 -3.0934339 -1.1894538 0.21615931 5.3510795 0.7020441 -3.2249312 1.0216289 -0.34525353 5.9479218 -4.1205254 -0.526968 1.3488123 -1.4866525 1.7290868 -4.0048814 1.1204561 -2.6763709 -1.9048293 -0.13962305 1.112933 -0.28650057 -0.29095566 -2.2873576 0.65066 3.3037484 0.28255475 -0.2371572 -1.1039968 -3.0942636 5.188361 -1.8935376 -1.2359784 -0.5279736 -0.28712457 3.687157 -4.1763244 0.20946068 1.1711705 3.7502606 2.5612624 0.23878302 0.97702944 -3.561718 -0.046963952 2.4385493 -3.580005 6.5365314 2.1153722 -0.7243196 2.841956 3.6808028 -0.1207764 -3.221733 4.6948256 4.2419534 -0.028439462 2.2997887 2.7112637 2.5009005 4.187685 0.2278905 -0.39839113 1.4139843 3.0811615 3.1327288 0.301079 -3.89858 6.8763113 -2.802303 1.0246751 1.8188072 0.96564615 -1.5360585 -0.6342195 -1.3912333 -0.9306423 3.525513 2.0599356 2.5698001 -1.9702057 -5.610525 -0.52521306 -6.123244 -1.7614505 -1.8055289 -3.656618 6.12834 2.8837528 -2.8730567 -1.5556889 -1.6746002 -0.12815236 2.8841715 -0.5931604 0.69104785 -1.3946393 1.9886009 4.1552196 -2.486884 0.87078923 1.6191683 0.36790833 -1.4883596 -1.3201011 3.2163732 -0.4041347 0.4227985 -1.3400768 0.90133655 1.7352151 4.5527306 1.6864767 0.7734521 -1.6970482 -2.6452053 3.3769627 -0.3752727 0.62008685 1.7296156 1.2792687 1.0096927 -3.231717 1.1634284 2.078547 1.8023747 2.4892206 1.1641102 -1.7207851 0.24507011 1.0166062 1.0036062 0.08533708 0.812505 0.53616494 1.5239762 2.3347309 -0.47961783 -3.2041588 -2.88098 -0.72223204 2.2088537 -2.6857665 -0.7301324 0.04582566 -5.0133953 -2.4032876 -1.8799669 -2.0525577 -1.645957 0.3650604 0.21030235 0.24225187 0.3714146 0.47118115 0.14709708 2.4784374 3.0898442 1.1518129 0.6428662 -0.57744277 -0.53926337 -3.194433 -1.4471753 0.7217907 -0.07912117 -1.978323 2.2089174 0.45740005 -1.6906991 -1.3644774 4.4111457 1.6768304 0.54487276 -0.2814256 -0.81681657 0.63611454 3.318694 -6.1628346 -0.3101346 -0.6670943 -0.06253216 -1.0225061 -3.756063 -1.704025 -1.8133057 -1.7443016 2.1493742 -0.26167536 3.669083 1.8839954 -0.77593964 -0.39583746 0.95011 2.6280458 4.547613 -0.65928453 -0.080550075 -3.6791875 -3.1895373 -3.1903338 -3.064989 -3.1699967 -1.5855466 0.097377874 2.1246033 -3.0061882 -1.976134 0.6613939 2.3757143 0.49805558 1.5247469 -1.2936829 5.260712 -1.3338414 0.73502654 -5.1805625 1.4339279 -0.7249074 -0.17554161 2.077939	3-[(2-aminoethyl)thio]-1-azabicyclo[3.2.0]heptan-7-one is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at position 3 by a (2-aminoethyl)thio group. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a primary amino compound.
5283129	5.361217 10.2716465 0.4633059 -6.745189 -2.2353764 -7.12206 -6.4387183 4.1359105 -9.247898 6.423357 9.699429 -7.6721187 4.244016 3.5426002 2.130451 -4.9533553 5.244423 4.28916 -14.446665 4.5319076 -3.9849105 -5.700057 -1.2236611 -9.87637 -6.620677 4.921111 6.140112 11.478062 -6.345289 -7.2270756 -0.69165695 -3.686264 -3.5801532 6.0378637 12.840579 8.062735 -0.063317925 6.150664 -0.9790745 4.7994633 1.0101131 -5.41212 -0.27454287 0.22903582 -8.3754635 3.9137077 -1.1272185 1.7472531 -2.540004 2.4736495 6.898644 5.812108 4.6946774 5.5193615 0.6157583 -4.1364903 -1.8367201 1.429979 2.3226328 -5.5163193 0.8078079 -8.858896 0.38943815 9.673657 2.3274724 0.75140697 3.109964 -0.58042127 4.2039313 -7.549802 6.2240267 -0.0973749 -6.6530924 1.4671543 -2.25143 2.4017427 -5.625758 7.24689 3.314228 4.1701965 -5.020275 0.5118156 2.3766391 9.889214 1.4281282 -3.203158 -2.5773704 -0.8742728 10.621363 -5.0203567 3.4756489 2.3891706 6.6003966 -1.5878866 -0.68737173 2.6748924 -1.577353 -0.12751633 -0.9213434 3.0037174 5.030681 0.4278435 -6.451475 -3.501041 -4.4524283 5.8363895 -3.7984455 3.416945 3.1237476 5.602714 -5.61826 -0.673552 -10.719879 -5.1095767 -1.0980455 -0.44387716 -7.037181 7.6584253 5.381372 10.183544 11.05039 0.77426493 1.7388195 2.203965 6.74979 -14.869342 8.663115 11.241804 -5.10949 6.249447 9.668283 -3.8150463 -4.4454975 2.0612288 7.8407135 -6.767384 1.4381598 0.5870774 12.917519 2.2178416 -2.3808908 1.0682192 3.0180774 6.1054473 8.676796 -14.607187 -4.2875857 7.038346 -6.374308 -1.2424326 -1.7342815 -2.9470265 -10.018307 4.468499 0.36207902 -1.4324384 0.08183873 9.45396 12.805656 -1.6756499 -10.105728 7.342514 0.54215443 -5.390017 7.9933157 0.43228403 4.860869 8.716906 -2.468464 4.688839 -1.3220515 10.801124 -1.32428 2.3113132 -3.751755 3.306206 12.715587 4.5492268 -6.3280416 -7.201968 2.721645 1.130497 -9.333446 -0.3890053 6.4556766 4.3899117 -5.3223014 -2.3238068 3.9371777 6.89556 3.7724388 11.451663 1.196862 -4.2727494 4.4282527 5.906444 6.932513 2.7902098 6.1979694 1.452278 1.4879375 2.218284 0.9697628 -0.5181049 2.6700177 -4.245204 1.2994174 -5.6346927 5.413131 -2.147151 -0.18265644 3.0837564 6.6835423 -7.3724 4.1664 -3.3110666 -0.48566628 -5.9729524 6.342685 -3.913066 -2.536399 7.823303 -4.051416 4.6029096 -13.995105 3.685312 -7.783968 1.3469882 -3.5934227 6.7729554 3.3100164 2.2379093 0.67429423 -3.9167774 3.8227956 -3.677741 5.4743133 -3.923596 -6.7587757 -8.639735 -4.3417354 -2.0797453 1.9974818 -5.0344787 2.381058 5.4638195 -3.9398937 -1.1262074 -5.0534697 7.9709735 7.665468 2.051494 0.17081745 3.3953722 1.9440169 -6.1900277 9.650252 -1.284818 -8.240823 -4.3555565 5.059869 -5.887204 -3.7652621 -4.1209826 2.2788382 4.5664325 9.398338 -3.0059862 7.6570725 -2.6415431 -3.2740452 -2.5957892 -0.31630236 1.4303985 1.1163594 10.822378 -1.0617334 2.39401 5.99257 -4.308082 -8.134467 5.975794 -3.0540226 3.1434438 7.8677588 4.8804917 -0.0756703 -1.222516 8.079847 6.78833 6.2025986 1.9391704 4.879707 -2.3835702 0.5383984 -2.6058269 0.8692415 2.3618476 3.8042789 2.278365	Delta(6)-trans-12-epi-leukotriene B4 is a leukotriene that is the 6-trans,12S-isomer of leukotriene B4. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a Delta(6)-trans-12-epi-leukotriene B4(1-).
10194	1.1070144 2.6001265 -3.0619202 -3.138379 -1.8956989 -1.3056976 -2.5783777 2.806793 0.78630936 0.7833079 3.34246 -5.4769154 1.4065171 6.880382 2.0581708 -1.4618571 3.4551942 -1.5667187 -5.817297 2.6408074 -0.6343026 -3.5600855 0.49895197 -2.6248188 0.784877 -0.20856011 0.5230542 4.0471854 -2.0560217 -4.0896373 0.81656146 -0.0014458634 1.7866722 4.613239 0.26547012 4.8953 0.64653033 2.2889915 -0.24656355 0.5601514 -0.50299275 2.8321435 1.8384241 -5.237503 -0.42617267 0.12657087 3.872153 -1.5390148 1.5293314 3.8368578 2.812737 -2.1078875 0.692627 2.9347546 0.18662123 -0.38496625 -1.6221005 -3.1550395 -0.9103878 -0.13963246 -0.42571098 -1.326847 -0.4034893 0.4760481 -2.9323452 0.63615215 -0.06275583 2.9258225 -0.4608655 0.9889649 2.6163993 0.90046096 -2.2159343 -2.7081528 -1.5559362 -1.1360959 -3.7164202 2.1259637 5.5418253 4.283929 1.1312759 -1.6164484 1.3325788 1.2882692 -0.11206305 -0.52015287 -0.65679294 -0.5204712 3.153877 -2.579621 -2.6456192 -0.30431533 0.13003433 0.9792052 0.85534126 2.2391613 1.9767865 1.5035148 -2.7862165 0.598807 -1.451988 -6.0532684 -3.4707294 0.14688039 1.1770225 -0.3533978 -0.54752654 -3.6287687 1.0654824 0.35616195 -1.3541204 0.2194604 -1.4734043 -2.2933753 2.2462454 -1.8361862 3.086903 1.2517558 -0.40476584 3.5229907 1.5377293 0.21727504 -1.2546251 -2.420704 2.4917417 -3.8091207 4.160932 0.89276236 -0.7420962 1.5524914 2.9844003 1.6765697 -5.6143656 0.5139537 3.753013 1.7680253 0.48852417 0.25182486 4.7618704 5.927596 -2.114267 -1.4840589 -4.442314 0.5294747 5.3306627 -5.943074 -1.7845016 1.7486212 -3.2630315 1.1320677 1.6943951 -1.6915053 -7.755533 0.99472344 -0.009165272 -0.523496 2.933901 1.8419595 0.23567192 -4.2241216 -1.8551743 -0.74407744 -2.9182148 -1.2376511 2.9427419 -2.2793093 3.4202461 3.7889268 -1.9056826 -0.44556078 0.3263677 0.6104351 3.724045 -0.3982569 -0.15442535 -1.1987234 3.8787024 4.2151475 -0.3751447 0.59560513 3.372989 0.07184288 -2.8264852 -0.3863445 0.8373752 -0.18408707 -4.2286305 2.0963755 -0.7965043 1.4262596 2.5757153 0.6554507 -0.44807726 -0.78655195 -2.6129305 -2.3381634 -0.9115349 -2.2244132 -0.04176636 -0.8699045 -0.72288567 -2.3171017 -0.22553614 1.7744333 -2.2246747 0.70904917 0.6993978 -2.610804 3.3266149 2.8283188 -0.7523968 3.8472757 0.4458844 1.4820517 2.1884716 -0.32657897 -1.011468 2.9544737 1.2626294 -1.9046097 0.07862231 -1.6200205 -5.4717245 0.35821876 -4.0309963 -0.6190503 3.6113913 -0.6633228 0.4217974 -3.265067 3.064624 7.0700045 -0.17204389 -3.1960807 -1.2666912 -0.23206887 -1.2768782 0.77778953 0.3450144 -0.46072716 0.88079804 -2.0580754 -2.14344 0.55274105 -1.1807338 -2.8542204 2.332339 1.22327 -2.7007604 0.47306183 0.14426193 3.5963297 2.1257827 -0.9764719 -1.7162068 -0.28936526 1.764861 -0.7001622 1.328791 -4.279058 -0.0009640604 -1.4092793 -2.6627846 2.1002526 -4.7711077 1.1098475 0.52398866 -0.5874545 -1.7619768 1.607386 0.8755241 -0.49300885 1.0446264 3.8983462 2.934211 -4.222304 1.7338383 3.3759344 0.541406 -0.6423242 -4.0084615 -1.7163157 -1.2397377 3.432009 1.8714316 -2.7043169 1.1709044 1.2672303 2.6822195 0.22744969 0.9925108 -0.45842484 3.2874877 -3.3011029 -0.9220801 -4.5894094 0.433145 0.99977446 -0.35904562 2.4960694	2,4,6-trimethylbenzoic acid is a trimethylbenzoic acid in which the three methyl substituents are located at positions 2, 4 and 6. It derives from a benzoic acid. It is a conjugate acid of a 2,4,6-trimethylbenzoate.
24433	1.1262466 4.7306857 -1.0419531 -2.5878558 1.4571612 -3.9855936 -5.058272 2.5885367 -2.309829 2.0278578 3.1893353 -3.8486009 0.7447351 1.290407 0.9340576 -1.8850296 1.6134759 1.1210192 -6.67181 1.2266562 -2.379154 -1.5982618 0.5175569 -4.717822 -0.15962264 -0.6480906 -1.0735162 4.0265346 -2.0525575 -4.3565392 -0.25355664 -1.9267458 0.62602866 2.7162046 1.5662644 2.9552863 0.32922325 4.0270405 0.22502913 1.627095 -2.5967517 0.89841354 1.0154958 -2.829012 -3.379172 -1.0088568 2.1036048 -0.3742252 -0.5111944 2.4638386 4.6238956 0.38405395 1.6863335 2.1190324 -0.7743049 -2.1819599 -0.42348433 -3.5684934 -2.3215606 -0.909534 -0.34302917 -1.9097288 0.38323277 3.0486593 -0.008121628 2.0390177 -0.036877036 0.058705267 -0.20288657 2.573516 -0.036322206 0.89834785 -3.126896 1.140702 -1.3082762 0.18328458 -3.1260753 4.0120697 3.112043 4.2229505 -0.3995433 -2.3579178 0.51571524 2.1553059 -1.0173404 -1.2867231 0.45684063 0.22634944 5.9044065 -1.8545392 -0.2301493 -1.5085238 0.28925094 1.2121646 0.23222058 0.15425897 1.3197048 -1.319332 -1.4838548 0.4820202 -0.49855456 -0.46168408 -2.5111346 -0.98314565 -0.250695 0.9171382 1.5325952 -3.2602127 1.0098045 2.1616366 -1.9313985 -1.5080895 -3.9550402 -0.774415 4.0310135 -0.56641436 1.9907756 2.036531 1.5453494 3.510028 2.4160213 -1.1532168 -3.9702682 -1.2284335 3.4955063 -5.130066 4.3880653 3.714055 1.1587714 2.0312376 5.087005 -0.7900813 -4.256376 3.631741 3.7205713 2.1398485 -1.1334013 -1.3346727 2.8393059 3.2724204 -1.1093844 -0.28529143 -1.4730549 1.4302874 6.469905 -5.303086 -1.5737725 3.4711804 -4.0392804 1.5095509 4.921494 -1.5572386 -5.7019787 1.1116297 -2.110114 1.190837 3.3151207 1.7120852 3.5276544 -4.004102 -2.9328165 -1.1300437 -3.3049903 -2.151013 4.101489 -1.911299 6.933056 3.9072738 -3.6809998 -0.16275632 1.6232036 1.821666 3.2898922 0.48211324 1.6634352 -1.2674415 4.9832087 1.7694235 -3.9894483 -3.139082 3.4837427 -0.5471282 -3.434805 -1.392789 3.3419914 1.3211988 -3.619407 1.4382095 0.16817716 1.5232432 3.608492 1.5535285 -0.48396134 -0.70340335 -2.9120467 -1.3974226 1.7381942 1.3674786 0.23427096 -0.18635064 -2.3109746 -4.70485 0.60942596 2.7304564 0.45001274 -0.14105451 1.3963382 -0.80696887 3.2184193 2.695873 -2.429889 2.7098846 1.963585 -0.4177488 2.22646 1.6467432 -2.45772 0.80426115 1.5600691 -1.8395097 0.52152914 -2.7472665 -4.5946255 0.5029166 -7.1004753 0.35373735 1.3447849 -1.2918751 -0.023372833 -1.2460454 1.9627556 5.456242 -0.7270295 -1.7859659 -0.8824983 1.6325662 2.243872 -0.40481395 -0.05821947 -0.28501505 0.48755884 -1.6464659 -0.09936223 1.0652078 -0.32182917 -2.1399415 2.692062 -0.04194383 -2.065694 2.4738874 2.3716624 2.2533727 1.605695 -1.0448713 -1.3884046 0.2630774 2.203184 -3.6913848 0.04080078 -3.9919434 0.49276823 -1.784776 -3.12703 -0.5774224 -0.011402674 -1.053016 -1.2635102 0.27769944 1.2339511 1.793309 0.83608294 -1.2773869 2.4468334 3.8272443 4.620126 -0.8271694 0.87615305 0.22540773 0.8461706 -0.28020048 -3.0685687 -3.9972947 -2.0586221 2.5545642 2.9065166 -0.62452096 3.740201 -1.8917019 1.8258889 -0.6725019 3.1261742 1.2863433 4.0903687 -1.6519965 2.3154185 -3.841699 1.4442855 0.34330633 -0.23741597 3.2086542	Butyl anthranilate is a benzoate ester obtained by formal condensation of the carboxy group of anthranilic acid with the hydroxy group of butanol. Found in several fruit species, it is used as a flavouring and fragrance agent and also exhibits insect repellent properties. It has a role as a flavouring agent, an insect repellent, a fragrance and a plant metabolite. It is a benzoate ester and a substituted aniline. It derives from an anthranilic acid and a butan-1-ol.
70679108	5.020244 10.254571 3.2940583 -15.136842 6.68021 -14.669247 -3.9256482 12.11134 -9.95544 6.3029075 13.717399 -21.07669 0.6540404 -0.102285594 -2.9431272 -9.045473 -7.346955 6.8135138 -23.818354 1.7534902 -16.043537 -13.297243 -3.5658066 -24.882044 -10.141436 16.946321 1.8223711 18.978243 -12.193641 -14.607437 2.4601305 -11.196 -4.0218887 12.958457 16.239452 14.475931 -10.198608 29.17498 -7.851881 14.927752 -6.8963785 -17.125437 -4.5967555 -5.9062157 -23.15277 0.80403465 -1.0089766 5.2074003 -0.8843045 12.053279 17.431524 5.038466 13.167851 8.83717 14.295009 -14.840089 5.968929 -0.7805234 -1.9538097 -9.371617 -3.2083251 -24.083273 9.471396 25.31547 9.248989 3.177607 2.4893427 -3.1251383 4.5610604 -5.296291 -1.2350806 1.3249174 -12.646725 12.238292 -4.728811 3.1537752 -7.9314227 10.225796 3.6108153 7.6688995 -15.077902 -3.7622118 0.047195435 12.933069 4.4421854 -4.9115033 12.234614 8.742673 27.666039 -8.249507 0.5909418 9.286424 11.035016 -3.8156652 -0.4298151 3.764639 4.8017635 0.9594204 8.450763 17.20356 12.881641 11.284779 -9.273396 -3.4520237 -17.071783 5.6670475 -0.47890246 3.3218021 8.066569 21.10985 -14.184605 4.924921 -19.432478 -2.3197002 8.326146 0.92317593 -3.6952953 8.43679 12.486326 19.840105 24.352837 8.6973915 -19.682253 1.4681853 7.119914 -34.1224 19.838715 27.6855 0.8413415 13.354685 25.036217 -12.161276 -11.632202 9.872158 14.865061 -4.637375 8.570581 4.5767145 31.205378 -2.6372843 -14.6484785 1.596756 1.5208215 11.771308 26.179869 -31.736944 -6.595296 23.348875 -17.858624 1.9072856 8.009717 -0.80367947 -19.832605 7.3054047 -9.3680935 7.96755 11.271465 22.776468 29.884012 -1.8203539 -17.690678 7.1017337 -14.160224 -17.121382 16.636854 0.8910348 14.402719 17.422295 -9.207789 14.559073 9.309311 24.343464 -0.96843916 0.9651502 -6.2870803 -3.9742234 33.87502 14.927126 -25.573631 -31.793072 2.966696 3.5279806 -11.619854 -0.34777227 15.835887 9.231025 -5.5926633 3.0232074 11.5206995 19.666044 9.692342 28.27383 -5.972559 -5.217331 -0.61839354 2.1975973 0.92219794 14.122758 7.7353897 2.0540595 -14.383928 -2.1217976 7.8475523 7.316642 7.682392 -12.447026 1.4408488 0.6248769 4.5381613 3.3393068 -4.8318048 -4.7487683 5.755707 -14.68279 -4.5561852 2.7528927 -13.893158 2.190908 19.9594 -7.671632 -7.390699 9.986404 -9.074634 7.1260686 -35.22008 -0.36352706 -11.791052 1.1272455 -12.569184 17.24381 2.0064812 7.3106847 -12.601979 -9.458981 6.5218573 -2.314731 21.601097 0.16838147 -10.3381605 1.2514365 -1.8330203 -3.699671 8.583942 -7.824846 12.669908 7.1427536 1.8070471 -5.3122754 -7.2166495 13.537143 10.691478 2.9929204 1.0580655 7.731956 0.5728867 -4.925068 10.662035 -14.85299 -12.263733 -5.956864 6.3989177 -11.06029 -2.0127547 -9.739308 15.275398 1.1783289 3.5059123 -11.245199 16.67033 -8.375208 -8.685783 -7.341789 2.0846837 2.5815609 9.60889 21.564304 -6.642326 -10.357288 12.779537 -8.197394 -7.846578 -4.0030327 -8.273621 -1.1111424 20.915382 5.8395658 2.6145093 -0.14613755 12.916552 9.018534 19.00675 6.5685863 14.555703 -7.7093263 6.6260624 -18.849134 3.088282 4.1424775 10.217996 11.904843	N-(2-hydroxytricosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
25137916	5.4789314 19.22751 -4.444815 -8.440846 10.188686 -17.151272 -25.052494 10.876547 -18.525126 13.736653 24.958221 -19.209328 2.944169 30.489868 17.29374 -16.618687 10.691926 5.6719646 -23.914133 9.83058 -9.260501 -6.486792 -7.4336743 -12.478477 -2.2201939 3.5556846 -3.781219 21.685877 -5.613202 -23.926434 -4.907685 -9.048835 5.597358 4.715255 9.001537 9.637826 7.6085978 11.974559 -0.1985042 -1.3940008 -6.3902216 -1.786914 9.137171 -7.7465467 -9.489026 3.960311 20.38684 -10.861095 -0.8595086 -8.550382 18.006388 -2.7948294 14.684718 8.164782 -7.3986483 -4.359854 -14.142017 -10.43694 -10.596055 -4.6624312 8.143073 -3.9309573 -6.0573997 5.623659 -1.6704255 8.419183 -5.096431 -3.1018023 -7.926964 -1.0232434 5.1383047 -2.9520516 -6.7265277 -1.0597093 -4.7249837 -6.772295 -14.63905 19.042513 19.74059 16.805498 12.688984 -6.1154313 0.5825585 10.063503 -6.1440945 -0.01958038 0.33966097 -10.005698 21.33014 -5.824836 -3.1913152 -13.142826 8.767847 -4.282454 -1.9008883 5.9830337 -2.0128784 2.5659385 -17.534773 5.685743 -4.786907 -12.363149 -11.564809 0.22810432 -3.9082139 12.067781 6.4164824 -10.997098 12.882442 7.509476 -9.601092 -1.7013109 -22.353361 -16.802624 13.403939 -1.6213052 1.225436 5.8814564 3.7261074 26.39347 17.510939 -9.046141 -3.9490356 5.534031 26.430912 -35.32453 20.092176 17.507294 1.6721487 13.068491 12.266078 -9.371708 -19.17576 4.330823 19.378685 10.997943 -2.4439373 -18.422968 7.982958 16.090237 -6.8869653 9.231241 13.071618 9.677457 30.36095 -16.511845 -8.563357 11.816189 -19.1486 -1.0012002 22.308918 -20.92881 -36.28513 5.14984 -7.346878 -6.8599234 -2.558814 4.0580907 16.48709 -18.119568 -2.5464983 8.297239 -12.111353 -10.177741 20.15737 -1.0629811 24.323437 18.263561 -5.471577 -3.963601 5.5495787 8.860063 13.734673 3.6137655 9.048496 -2.382913 19.531288 -0.814407 -20.60897 1.5425211 19.226437 1.1445755 -20.068026 -19.86475 10.793549 0.46689332 -31.417902 11.108143 -8.951295 0.90345764 31.226078 3.574552 -2.8253415 -4.831582 -7.9466686 -4.368025 10.529164 -0.63405365 3.5289357 4.9357004 11.503409 -25.59934 3.7059026 2.7301085 5.4243507 0.90824395 3.6787162 -18.097635 19.266958 0.67716944 -6.5229983 23.016214 11.88978 1.8090041 13.408717 0.15791419 0.4614086 2.724047 -4.204602 -10.131381 11.182394 -15.44604 -19.617178 -15.50635 -17.06264 -0.08121935 10.970423 -13.859057 11.400385 -5.0458155 13.095637 20.233307 13.235432 -6.7344985 -1.9388614 -5.9290595 -8.268811 -0.4905272 -5.7012625 -9.276564 -1.2884132 -22.957264 -15.526895 -0.15810987 -3.9368732 3.487683 14.124513 2.6595209 -16.138102 10.956626 6.7284145 28.823668 17.924845 -4.625468 -7.029606 -4.089171 17.12692 -4.205388 -11.813771 -33.002098 6.4453373 -14.364384 -19.512873 3.5746493 -12.301901 1.4432955 -1.2512233 5.6696916 7.9074697 10.671751 2.5879085 -10.0704 12.563932 29.79956 16.982721 -2.7699554 7.181557 22.919369 -0.51981676 -8.962508 -24.13098 -6.085331 -13.726041 17.515177 11.663633 -0.6318519 11.735935 -4.923664 13.149417 7.7339125 9.918424 14.137987 15.525439 -6.83478 16.89376 -9.534439 2.3321261 11.160434 9.01761 7.3886657	YoYo-3 is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a YoYo-3(4+).
53480934	4.0968037 11.8846655 3.3798568 -7.223053 1.8178899 -9.700026 -5.7059126 5.3688865 -6.6865153 7.3874435 12.62086 -8.401649 2.6207879 0.1755079 -0.24804908 -3.70029 4.3760166 7.3266788 -16.613432 3.8167622 -4.824713 -4.0296593 -1.753475 -12.884128 -6.609474 6.5206385 0.28305745 13.818116 -7.019624 -8.174954 0.92734975 -5.936954 -3.7631407 6.808116 15.569048 7.881469 -2.8676014 15.287967 -1.4072815 5.205187 -1.1147739 -9.652699 -3.6275542 -5.344583 -13.648332 2.1909063 -0.25465986 4.2823415 -2.4840765 7.34702 10.929588 4.895087 8.598962 6.721705 5.9586277 -9.134989 0.2832205 -0.38760263 -2.3268392 -7.812841 -1.1156591 -11.939373 3.7962542 16.758968 3.2889981 1.8719902 2.6853018 -1.6294459 7.2125616 -5.349792 2.6256032 1.1479038 -8.626965 5.511445 -2.7425547 3.5064993 -5.9887543 11.384635 4.5625854 4.403539 -7.4566865 -1.0291955 0.98583645 10.336031 2.108379 -0.6814113 4.134979 3.9212167 16.914598 -9.761379 1.5992057 4.414742 8.55823 -2.5436661 -3.612168 -1.1324813 3.683969 -1.1534799 6.4876804 6.678316 8.303705 5.6237016 -7.643276 -2.236457 -10.328086 4.367342 2.0588715 0.14726034 5.8382926 12.341626 -7.7503195 1.6134132 -12.938365 -3.7045398 3.009677 1.2340572 -7.8829336 5.9620914 8.5258875 10.680963 16.642065 2.8179564 -5.987896 0.6210182 8.918928 -22.697908 14.390913 17.32699 -2.9207296 13.740665 13.916303 -7.6461225 -7.2685356 8.00782 13.661771 -4.020354 5.45276 2.6026354 18.556139 6.008371 -6.0256343 0.106717706 1.6852868 6.600788 15.364712 -20.156414 -5.4961185 18.022207 -13.792951 1.6664053 4.168317 0.6967615 -12.572132 2.5536253 -5.3696027 5.570218 7.4201636 14.89131 20.530663 -4.665868 -14.653367 3.796334 -8.111761 -7.5503297 11.117941 -0.85656476 10.042677 11.418952 -7.48755 8.291943 5.524268 11.048138 0.8220235 1.161981 -2.5522985 -0.7137675 19.454672 6.398459 -10.571952 -11.059724 -0.04723312 2.0152912 -6.288453 -0.0120434165 10.406403 4.8895435 -0.95731455 -1.2932293 6.4993215 7.8087287 4.6102743 16.86577 0.45037943 -2.3061647 0.41879234 5.6053915 5.917189 6.2349024 4.436637 2.4395926 -6.745306 -0.7620998 6.296391 4.57855 5.8503885 -5.3491893 -0.080479376 -2.711135 2.124837 2.0995855 -5.2407126 0.68886304 5.612659 -10.861079 0.6233538 -0.8092249 -2.912905 -3.8320665 12.321017 -4.2624497 -5.681537 8.577121 -7.0210686 7.306634 -21.819368 2.1247082 -10.224458 -0.24579403 -5.8497753 6.4240427 4.809866 4.829254 -5.0575733 -6.484345 2.382223 1.1883771 16.308245 -2.1941423 -9.307285 -4.2428126 -1.1030337 -1.2488254 3.7368903 -3.8468866 4.93143 3.6048524 -1.2096645 -1.7732162 -3.4876926 12.741315 9.922743 0.827966 -0.45569068 1.1263151 4.682782 -4.505211 9.119595 -10.901915 -8.789422 -4.6591687 4.206221 -7.1079135 -1.7874358 -5.498959 8.920505 -0.41072366 5.95588 -4.675616 9.857713 -5.2273545 -6.2406144 -0.9156633 2.4139667 -0.82766604 4.20877 18.467056 -3.480529 -6.9074454 8.634723 -3.6397824 -4.5114384 0.95542717 -6.26993 -1.0085157 11.468813 4.2167854 2.877435 -5.949307 8.498883 5.7968817 8.453334 0.33068267 8.62889 -3.2230332 6.826019 -6.9615736 1.5955652 1.7761905 2.8799179 6.0878997	2-[(5Z,8Z,11Z)-icosatrienoyl]-sn-glycero-3-phosphoethanolamine is a lysophosphatidylethanolamine 20:3 in which the acyl group is specified as (5Z,8Z,11Z)-icosatrienoyl and is located at position 2. It has a role as a mouse metabolite. It is a lysophosphatidylethanolamine 20:3 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.
447153	-0.62204206 3.2344148 -1.504962 -1.0835207 1.5342765 -2.6606224 -4.997795 0.98818713 -1.4490564 1.1730945 1.3592105 -2.0280004 -1.0436472 5.200736 -0.3201958 -1.6797657 2.9595058 -0.4703923 -5.791672 3.447428 -3.7994514 -1.8491837 -0.30910426 -3.2863402 -1.0340436 -0.47987062 1.0930018 2.1257832 1.354954 -0.026419386 -0.1988151 0.3637718 2.0581467 2.3771896 -0.0050278082 1.7313575 4.14596 1.2451398 -1.2768804 -1.3625567 -2.0772088 0.36931604 1.7470382 -3.0679314 -2.3391626 -1.7726583 2.349783 -1.7528056 0.25741044 1.5823016 2.5970316 1.6790329 1.6680032 1.3553569 -2.5072684 0.56456196 0.0845253 -3.7671647 -2.4293668 -1.2830756 0.67827684 0.38398093 0.21941155 0.07537503 0.18629704 1.2029016 0.1100072 0.34680653 -0.016127855 2.0192177 -0.8862367 1.8403186 0.23229502 -0.2801854 -1.2890648 -1.4180044 0.8873407 3.5680327 4.6623316 1.5350909 2.4549456 -1.8241532 -0.18430647 -1.4191473 0.293387 -1.6127332 1.6304058 -0.09655428 5.611736 -1.031642 -2.5878506 -4.1307983 0.80739367 -1.0764356 0.18487068 0.89793074 0.9113954 -0.0026651472 -3.6173306 1.6883292 0.99585646 -2.3719823 -2.424046 -1.9095976 0.51882875 2.5851731 1.2424921 0.89930093 0.44991225 0.3719925 -1.4639684 -0.3841359 -0.24807867 -2.471621 1.7884911 -4.0037026 0.5810502 1.3997132 -0.2555096 2.7943203 2.4442785 -1.8853052 -3.791306 -0.25233862 1.7871122 -2.0098782 3.0501678 2.2636318 0.09940618 1.5999655 4.2321606 0.046536885 -5.3769526 1.9123253 5.904158 2.9511883 -0.21751934 -2.4117184 1.7157077 2.8569949 -1.3966573 1.3284678 0.584084 2.7235167 4.310551 -5.8423743 -2.1197975 1.626888 -4.047548 1.6969546 3.1668234 -3.1780183 -4.5844736 2.11455 -1.8293397 -0.7552399 4.915673 2.166831 0.40766817 -3.554549 -0.8459314 -1.0166789 -1.2061456 -1.7633504 1.2876109 -1.770833 5.6838593 -0.47712243 -1.1012918 -0.3803442 -0.5885094 -0.9693874 5.768729 -1.2862984 2.9037278 -3.0388005 3.2269013 -0.49868274 -2.170212 0.662024 4.8903265 0.37091598 -2.2270048 -1.4766321 3.9594321 -0.11808285 -3.4668906 1.0612477 1.0493203 0.87108094 4.7341404 -0.05225288 -1.2875514 -2.196344 -1.8018059 -1.9311162 1.1003304 -0.9036154 -1.3470896 1.4170692 1.6052686 -2.8820257 0.59139 1.1896582 -0.56551963 0.74145573 -1.2644936 -1.063481 4.004405 1.761994 -1.7309002 4.5723042 1.7938614 1.1386795 3.8357396 0.55255425 -2.6582916 1.6011117 -2.2456305 -1.8942995 1.8348627 -3.4022465 -3.856481 -0.40745103 -3.4417946 -0.599731 2.535213 -0.26968744 2.2821975 -1.7756739 1.701442 5.120656 1.1145519 -1.7931199 -1.0039003 1.0345254 -1.2104036 1.8315067 1.0485485 -0.06712033 0.2508158 -2.3717365 -2.397172 2.9844546 0.96627986 -1.0611637 2.6384172 1.6879601 -2.6128185 0.8344343 0.882352 3.1661665 2.7865956 -0.8997833 -3.1891346 -1.048338 2.3845878 -3.7016368 1.7076312 -3.425224 -2.701 -1.382679 -1.4507668 2.4411647 -3.7201903 -2.0005982 0.03787811 -0.063614964 -0.22119835 0.7158569 2.586431 0.6833287 1.3665323 3.1996248 6.1922817 -1.3101363 0.9885213 1.634049 0.12173155 -0.29903287 -3.7394125 -1.5288446 -2.9608343 3.0574515 1.3435115 -1.3273119 0.6921457 -1.3617932 1.213489 0.12838516 0.9736964 1.1202756 4.5365815 -0.56579816 1.4703572 -4.200494 1.6689202 2.2090554 1.0968274 3.5712235	2,3-difluorobenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted by fluoro groups at positions 2 and 3 respectively. It is an organofluorine compound and a member of benzyl alcohols.
86289457	5.886438 10.241476 2.3183677 -6.4235773 -4.0301423 -8.519236 -7.3711963 0.51501197 -12.324423 9.820033 16.654556 -6.7923875 6.153722 4.974015 3.5641422 -5.0123196 6.985049 6.619985 -14.431047 5.2103868 -2.4137926 -2.6555545 -0.9128706 -9.2601185 -7.508214 6.5911975 4.9519043 15.403595 -5.640811 -7.1917315 -2.2826374 -7.2423143 -5.48158 5.049757 16.77013 8.6135645 0.96622336 8.042535 0.40235892 6.7220235 2.7370586 -9.803459 -1.4727119 -0.74082935 -8.6320095 4.1047673 -0.040811136 0.77802527 -4.3366127 2.5203576 9.886252 6.8388853 7.7429175 6.7407637 2.3872495 -4.8468637 -2.9638712 1.653314 0.8506955 -5.44294 1.377332 -9.351264 -2.7870593 11.546237 2.8264465 -0.16336885 3.6919289 0.5736783 6.812507 -14.06702 7.6394906 -1.2099757 -6.010549 0.31858736 -1.5151899 3.8966534 -6.479738 9.663278 4.130801 4.103872 -3.5133464 0.38720766 2.696143 12.60372 2.663668 -1.2592856 -4.332031 -0.9854687 10.068535 -8.246903 3.2719023 3.0489957 9.180835 -3.3157036 -4.09973 0.6245956 -1.3727092 1.2293437 0.06334263 2.830375 5.0150127 -0.30327314 -6.5990615 -2.2710638 -8.150527 6.8427835 -2.416457 0.2997794 5.790462 8.14444 -6.7664876 -0.8277959 -13.891046 -6.495853 -1.400113 3.6799278 -9.808795 7.95641 7.067489 10.084726 16.726664 -1.3821034 6.009863 1.9190205 11.569451 -22.208044 11.084069 15.050765 -7.0609074 11.723639 10.450481 -8.434618 -4.9421244 1.994297 8.968017 -6.3019958 3.449011 -0.27754682 12.885244 5.3704033 -2.517376 0.17205448 5.499737 6.312087 9.725136 -15.989799 -3.746332 9.663481 -7.166976 -2.485485 -2.4001963 -2.5646462 -11.981628 2.0679672 -0.84459925 0.82344383 -2.1813316 9.773152 15.3493 -3.16476 -12.368181 9.065848 0.5843574 -5.8257875 10.457389 0.50828815 1.7319908 11.743736 -3.4964004 5.790954 -1.4133005 9.361777 -1.6837234 4.899086 -0.82642597 3.8402147 13.967876 3.3873792 -5.2037635 -4.2621384 2.3481941 3.769204 -7.112933 -1.3076732 7.434279 2.2821486 -6.761815 -2.2702255 4.698299 7.6815004 3.7658734 12.543952 2.882931 -3.6037378 3.5166907 8.718458 9.454109 3.5144553 7.340088 2.3546767 1.6303098 3.021413 2.6725237 -1.01993 5.687249 -4.925099 1.1648604 -7.8014297 4.9780965 -4.248031 -3.5239568 3.6814969 8.207804 -10.316262 5.5441446 -4.923178 2.6708853 -9.566244 5.8432775 -4.1563525 -3.3012998 10.939746 -6.014059 4.199254 -16.8454 5.1934476 -9.61899 -1.432405 -5.073743 6.0152645 7.364547 2.3712156 0.7527706 -6.4236097 5.064167 -1.3735577 10.27994 -5.896521 -9.825353 -10.26896 -3.0346057 -1.5356933 1.1962577 -4.7173395 -0.7018179 6.489305 -4.340408 0.78946745 -4.6532164 13.054447 10.723676 3.8153436 -1.3251642 2.4132712 5.258338 -6.5280075 11.922913 -0.42036387 -10.854708 -6.435915 6.954121 -6.257637 -4.4201236 -4.481135 2.123928 3.9066823 10.763852 -3.1766713 10.049871 -3.2171147 -6.7573233 -1.4312943 0.8817381 3.50509 -1.8723209 14.277849 1.3248086 4.295013 7.6739135 -6.1641455 -8.865301 9.197092 -5.481233 3.232111 8.808892 9.297758 1.0788443 -5.200628 8.69693 7.997932 5.821029 2.825201 5.1616564 -1.9750725 3.4080048 0.45051637 0.64042157 2.8368053 2.6183264 1.1425434	14(S)-HPDHE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 14(S)-HPDHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a 14(S)-HPDHE.
70678713	-0.087745905 12.667331 -7.386737 -7.6128163 -5.0970488 -18.336048 -6.9544854 5.602778 9.667308 1.700794 13.741831 -20.55376 -0.7302256 27.630514 11.991922 -2.9686875 17.361889 -2.634408 -32.63154 12.230157 -3.7575817 -21.167646 -1.5123171 -12.007099 -1.2056001 -1.9613616 0.6907559 21.939445 -5.814653 -13.8006735 0.9431826 -2.7468638 7.2302613 15.613909 10.103338 14.123065 -2.1186523 11.064599 2.1713233 -1.917751 -6.3237686 7.37423 3.4417095 -20.290396 0.26582742 -3.0460641 13.304854 -3.6186078 3.6284912 18.629662 14.58906 -4.529545 9.508844 12.475268 3.2988706 4.0875754 -10.109123 -4.128249 -5.4519377 -3.6600084 -0.32737148 -7.6617055 -5.987346 8.845915 -10.355817 -1.1856562 4.423872 13.170593 -6.6330934 5.0337167 7.1980944 -0.27888897 -8.69277 -2.0098152 -3.418578 -10.372311 -18.73475 20.786242 19.565155 20.519012 -0.016430855 -12.143946 -1.4935044 6.8041615 1.8289266 -3.869955 0.4808215 -4.536307 17.383883 -9.112334 -5.6996403 -7.0208893 -2.2465718 2.631806 3.6730206 7.7921505 8.654033 5.6815453 -12.075471 -0.74794734 2.1379826 -21.029379 -20.857765 -2.461114 11.303096 2.7962456 -1.6461701 -9.438562 2.033117 0.35310626 -9.872956 0.8095047 -3.0996296 -7.242542 17.799479 -9.603267 3.8509104 0.53591454 7.3828015 17.61371 12.558943 1.6793274 -14.803295 -7.281338 16.802649 -21.30285 20.157795 7.9251437 -11.409599 9.365796 7.357993 4.534517 -23.690271 6.6562395 28.500788 12.839678 0.15586302 -3.6615686 19.690302 26.267565 -12.41805 -5.2078395 -8.88578 6.0511007 25.519993 -18.275463 -13.384662 10.197146 -16.818172 3.758566 15.926223 -4.9371986 -34.40715 6.7041883 -1.5388501 3.4891772 18.54677 8.99065 6.2884984 -15.658188 -12.124805 2.7113993 -9.975437 -5.8221073 11.776079 -8.930571 32.13143 14.362728 -11.964249 -8.567982 2.5497246 8.646961 15.775263 -5.285513 -2.5033364 -2.1000876 14.158856 10.693554 -5.724774 6.7326097 3.5799024 -3.2573924 -19.350016 -7.007594 5.186675 -5.4792004 -15.865285 7.9442143 0.35588992 2.7637653 13.855948 5.44599 2.2657921 0.22736278 -9.544194 -1.7608293 7.0574856 -7.16256 0.7791558 -2.568581 1.1451585 -13.944544 5.4390154 13.881227 0.11417413 3.4725683 1.1465108 -7.2461967 12.677626 10.103489 -1.4018565 15.624001 -3.2114012 -1.1042217 6.0324464 1.4594786 -3.0292368 9.434849 6.4766183 -7.291737 3.4208465 -14.163622 -12.823819 4.7213655 -14.263228 -9.366609 9.326361 -4.6868978 7.905714 -8.157495 11.520728 23.93364 4.922214 -8.652334 -5.932466 -0.7077434 1.9438273 -0.33580887 -5.4774604 -9.472333 -2.0296023 -11.126456 -12.195812 0.9398314 2.1150038 -6.896823 8.16447 0.698081 -6.4806705 -1.4541043 5.1473107 12.764523 2.5312145 -0.5496017 -3.2012644 3.0598552 7.2382784 -13.378881 2.1005056 -10.3924465 -4.060179 -13.626315 -9.100728 6.662241 -11.964523 1.5252936 7.6138306 2.5926666 3.3639855 3.7695875 9.1162815 -2.4607189 2.9118252 22.531984 22.289968 -1.4923396 6.686392 10.204692 4.0835037 -2.4660907 -20.99915 -13.540291 -9.174401 12.507802 14.321163 -13.642989 0.7363798 0.3735245 18.943913 1.577329 5.0970473 -0.7695153 23.994543 -5.8055243 2.3882828 -19.527618 5.8059196 -2.5482922 7.349958 14.256268	Adxanthromycin A is an organic peroxide, which is the 3-alpha-D-galactopyranosyl substituted derivative of the dimer obtained by oxidation at the 10-hydroxy position of (10S)-3,8,10-trihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite and an antimicrobial agent. It is an organic peroxide, a member of anthracenes, an alpha-D-galactoside, a dicarboxylic acid, a member of phenols and a monosaccharide derivative.
10322912	1.1539577 7.7819114 -1.311929 -4.813396 -5.0512056 -10.230289 -8.35826 -0.24757472 1.3151478 8.649817 9.298215 -5.98309 -1.4509245 12.560568 5.202115 -2.4987066 12.271186 -2.0331173 -17.145823 7.6298537 -3.606467 -13.664658 -7.3543963 -2.6592278 -7.3210998 0.987798 1.864179 14.899143 -0.7533716 -10.010842 0.8295476 -3.260634 -1.3776027 5.636976 12.288428 1.6842588 1.3986664 7.4841337 -4.066472 -0.42819664 -6.7703176 5.678003 10.123349 -7.017862 -2.463713 -4.8095117 1.9322468 -1.3013533 -2.6546304 7.8853984 10.779501 -4.9084244 5.615245 -0.52497154 2.242824 5.5190105 -6.3387685 4.7282147 -3.8381212 0.2033133 5.1063437 -3.9148054 -3.2103174 12.225057 -4.654017 1.1998607 3.0896406 5.3901973 1.533031 -4.7730722 -3.454927 3.808986 -9.785701 0.26485288 1.5482035 -4.6788707 -6.9647775 13.023672 5.618256 11.007515 -2.7611558 -2.1923356 1.3490946 6.4416585 -0.16862792 -5.4336724 3.9834971 -6.153422 13.17508 -4.3068237 2.0687726 -3.4504933 -1.2885848 1.6679258 -2.603215 3.1805277 1.796384 3.80928 -9.083693 -3.7021897 3.8890994 -9.875963 -9.929491 -0.67479247 7.608539 5.747376 -1.337868 -9.54513 -2.2949698 4.7752304 -5.576197 1.1706598 -1.4327133 -5.5341086 12.573009 -7.1235332 1.5835695 2.5418558 4.9492865 10.402117 3.7493024 0.81765085 -5.6553655 -2.2301753 11.282018 -16.742502 11.951184 6.1149173 -4.2353444 7.9941397 5.357071 1.8925529 -13.709188 6.252946 15.799761 5.911324 2.5908194 -3.1570706 10.533874 12.106905 -5.0670276 1.3380662 -0.42030397 3.6594784 10.122459 -10.966276 -7.709153 6.817535 -8.534024 -0.9167799 2.9823928 -3.7165987 -14.828256 4.713931 3.2892554 -1.3860831 7.518084 4.4004006 8.738502 -9.502833 -7.1343746 3.1469777 -4.32898 -4.0490766 -1.8452718 -0.20161097 17.43689 6.470537 -11.126427 -4.8759274 2.8713756 8.023823 4.946348 1.7574654 -3.2577467 -4.917366 4.825007 6.730933 -5.1002655 0.7452725 -0.81620336 1.6776111 -12.810472 -2.3253174 3.1985166 -2.0823026 -10.505987 4.112794 0.9433709 0.17429216 10.412998 3.9968698 2.128769 -2.414254 3.5841155 0.36772215 11.249066 -1.063315 2.8694043 3.954673 2.1228008 -4.628678 3.836675 10.811437 3.5039682 1.350853 5.7066236 -3.3735554 7.7640805 5.674868 0.77308947 3.737794 -1.4515542 -7.7250357 3.0408971 1.889844 -1.3871725 0.31162032 1.4811954 -1.3753109 3.37399 -7.2154055 -7.280989 2.323694 -6.210933 -5.1778784 -0.95826906 2.1130705 2.843216 3.6368997 3.6500673 7.1458063 5.6221037 -3.1870742 -2.009868 -0.8503937 1.5196173 -1.1739539 -6.886177 -9.415603 -4.685281 -2.275747 -6.4893155 1.4583844 -1.7336046 -3.1950865 -1.3806278 2.7081287 -5.942258 -4.099832 3.6178725 5.2784495 -2.8227282 2.6727421 0.14712557 4.4884543 5.750998 -5.184533 1.06129 -1.1914136 -7.691329 -1.909804 -7.204363 -0.7338991 -6.3549414 -3.3753474 2.3145938 1.0454435 3.6067932 -0.95192176 1.675311 -4.8241596 -2.6015031 10.233789 9.182574 0.14754505 0.32824305 6.5986047 -0.33507836 -2.6133687 -13.060008 -4.565787 -2.2067015 6.9248567 2.4706094 -6.214655 -6.3856535 -0.59513026 9.908338 5.994804 2.1333718 -2.098419 15.28089 1.1774627 -1.9432261 -13.174159 4.5264125 -2.6054516 2.8154652 8.364198	Jolkinol A is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is an epoxide, a lathyrane diterpenoid and a cinnamate ester.
122198189	1.4890466 10.922186 -3.3264604 -6.998637 -11.204565 -17.33128 -8.755624 -0.29661673 9.92716 9.448664 10.95444 -3.8342938 -1.7418672 12.232088 4.2476597 -3.8580587 15.996569 -3.2617724 -25.633188 6.847823 0.45495704 -20.171442 -13.649977 -0.42574808 -11.999105 -7.1605673 1.4555609 20.240147 2.4728794 -13.085124 5.0953774 -6.356402 -2.5307043 9.159523 18.295048 -0.064343974 0.062095523 12.911211 2.2213376 -4.313942 -6.719748 16.08013 9.3087 -12.636633 -4.0957484 -11.971993 1.4845734 2.0964 -0.3864061 14.529388 16.591291 -8.568254 9.738405 4.7726583 9.748734 5.3307214 -9.190183 4.1519313 -7.523303 -0.41697216 8.288948 -6.8298855 -2.6585228 20.162779 -12.33123 5.05796 12.235353 3.169771 6.343485 -0.23543802 -6.0662637 5.572857 -15.282236 2.4900422 2.4299185 -1.5942574 -19.9575 19.142658 6.840041 14.174018 -10.661691 -3.5499933 0.7372204 13.83892 1.4652311 -10.132176 7.783305 -6.706577 22.042332 -7.5248446 -1.863519 -2.2576442 -5.162667 4.7645965 -8.255309 3.1342454 9.641278 5.3710413 -2.6492946 -8.618807 5.479591 -14.591801 -15.795176 -4.2739377 8.50191 5.9537396 -3.562654 -17.261534 -3.5853734 10.855523 -7.321452 1.1687232 -2.6261342 -5.8141694 20.221237 -9.385819 0.038869575 7.251479 10.670298 13.728402 1.8232946 1.6354026 -3.9530363 -3.033521 12.760711 -25.018078 22.690544 12.158729 -3.2953722 17.141544 6.5167365 6.224105 -22.183273 16.788391 26.720173 8.325029 2.9303732 -0.26966128 20.821642 20.57659 -4.8284745 -3.9694798 -6.4380875 5.3269005 13.587651 -20.289297 -8.202761 10.834409 -15.318862 -4.202879 1.45245 1.7112031 -22.62079 7.04958 6.7487187 -2.1801019 14.845896 8.152748 17.426405 -13.922344 -18.950651 3.7950828 -7.99379 -9.04282 -4.4149756 -3.7402937 29.676321 14.701353 -23.00525 -2.8707907 8.194187 16.529572 7.3733463 8.0112 -8.468285 -6.9688935 8.642883 18.406403 -6.6315584 -0.84442574 -3.180141 0.50482225 -19.861858 -0.45117217 1.117933 -2.7244294 -11.45073 7.5970006 1.5052032 0.16338405 13.87869 7.6366525 4.8105483 -0.8937181 7.720856 -3.3145113 17.226194 0.03234537 1.2155594 7.4553647 -1.3333762 -5.3501306 4.207903 19.32071 4.443671 5.042021 9.556467 1.8373474 9.97607 11.166643 2.0555012 -3.2568543 -2.3666532 -12.179595 2.9110484 9.7504225 -0.38820142 -0.5313107 4.842782 6.452044 3.509657 -7.0926843 -10.571291 5.47658 -6.9858274 -5.533595 -1.7320149 5.046876 5.92705 5.9443526 6.2415924 6.8331695 3.6776931 -2.660516 -0.61615175 6.5291495 4.2725296 -0.7709 -11.552733 -10.803755 -4.15186 0.72695816 -11.126878 1.7407998 -0.51138747 -7.7096133 1.9263811 3.043611 -9.11731 -9.434705 7.464606 5.3541517 -4.3328705 1.9017212 -1.680046 7.692894 0.98281777 -8.661542 2.395313 2.2150195 -8.280569 -4.2851257 -3.0086446 -2.0319862 -9.524441 -2.562476 -4.2090936 3.6788085 8.006886 -1.9432963 1.3821304 -8.303986 2.0495791 17.182547 14.570835 -1.9023929 -2.8713233 -0.015414558 -1.8954226 -0.5726404 -20.630741 -5.3784103 -4.274042 10.4714 4.378068 -10.466734 -5.456861 -5.9143047 14.160006 4.997119 11.381218 -3.6678314 24.004698 -1.0456858 -1.7272243 -25.708565 1.8167509 -4.9908047 4.457936 13.59882	2-O-deacetyleuonine is a dihydroagarofuran sesquiterpenoid with formula C36H45NO17 that is isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid, a bridged compound and a sesquiterpene alkaloid.
757	-0.5701846 1.4164139 0.08213502 -1.1411681 -0.94795567 -2.3575363 0.19120663 0.4903712 -0.17710117 0.9083289 0.3098916 -1.3805001 -0.5470244 -0.18571147 -0.07893608 -0.51578677 1.040651 -0.26572123 -2.420926 1.2892395 -0.49130026 -1.6626238 -0.76024127 -1.6505599 -0.6295356 -0.0131364465 0.5998917 1.3826878 -0.7485945 -1.5174896 -0.59375256 -0.7094587 0.6030998 1.6429812 1.1364111 1.9204543 -0.5188264 1.9217277 0.307389 1.5689076 -1.2539433 0.6400115 0.2677664 -0.43258342 -1.3125578 0.651006 0.15854484 0.8807807 -0.16069892 1.5502706 0.86672014 0.4184132 0.5860835 1.1550646 0.4864932 0.18610445 0.013594363 0.32603943 -0.060493447 -1.0619764 0.32064143 -1.3838098 0.8457086 1.2948241 -1.1928984 0.44665807 0.71750444 0.0957561 0.2816863 0.15623799 0.9317336 1.3128937 -0.70751554 0.058594234 -0.40301293 -0.82393926 -0.8480673 0.92160946 -0.21484579 0.18269767 -0.73375386 -1.5592005 -0.44958213 0.7337105 0.9247368 -0.7826885 0.069158584 0.87168396 1.125629 -0.26489502 -0.18015438 0.1147532 0.31793958 0.8340392 0.2923785 0.32684594 0.216061 -0.24432184 -0.57747054 -0.3399234 0.7301623 -0.2589128 -1.6998144 -1.2803569 -0.6013388 0.044039585 -1.1721637 0.7007454 0.04061868 0.9836695 -0.2757732 -0.2852815 -0.4915475 -0.86445725 0.79002786 -0.9536253 0.051537603 1.0598478 0.03497684 1.3315117 0.25396702 0.49662545 -1.5042094 -0.30386513 -0.11248926 -0.67777616 1.1475637 1.4945054 -0.70319724 0.59466136 0.5590968 0.61360884 -1.7412622 0.93511623 1.9425986 0.7205924 0.44518834 0.41077685 3.9567835 0.82961327 -1.0093681 0.021118939 0.03756419 1.2858258 2.4286296 -2.8311706 -1.5893446 1.6107736 -1.0042804 0.9433556 0.6132419 -0.20548481 -2.0958729 0.28223774 0.32500917 0.76862556 2.541813 1.6381209 2.0843682 -0.32528168 -2.418233 0.16528715 -0.73836344 -1.0037212 -0.18058987 -1.2401755 3.3068628 0.67592967 -1.5064921 0.48420691 0.44419703 0.9520432 1.4975357 -0.27490613 -0.4411143 -0.02849789 2.5776958 2.0774438 -0.76755476 -0.6984381 0.14767498 -1.0777136 -1.8205117 0.9730103 0.9958955 0.31135908 -0.49363974 0.026974678 0.29753864 0.4926144 1.7586201 1.3419397 0.6474212 -0.2513442 -0.67362386 0.895791 2.0539072 0.72076976 0.4639919 -0.23015796 -1.3235192 0.1294468 0.4850097 1.881406 -0.2943953 -0.3316334 0.77124304 0.2152403 0.8269848 1.3855802 0.6662294 0.6496827 -0.23148109 -1.2631028 1.6352353 -0.5322778 -1.438835 -0.42700517 1.8363075 -0.040128186 -0.50311315 1.2060171 -1.2541023 1.8542293 -1.5290623 -0.07966325 -0.5938148 1.7548912 -0.94226265 0.28801975 0.14965859 0.13732892 -1.0174618 -0.16311985 -0.3235853 -0.012488982 0.94566005 0.047439024 -1.6591725 -0.74619234 0.03687265 0.008155223 -0.8717401 0.35708922 0.9195858 -1.2492304 -0.29046023 0.17345496 -1.1210034 -0.08293174 2.061438 0.2324876 -0.87944424 0.23649602 0.35061646 -0.63352835 1.0150555 -1.0019192 -0.46590418 -0.43615893 -0.4477216 -1.9995859 0.09643224 -0.16705644 -0.24646364 0.091741264 1.2029259 -0.40078372 0.5942697 -1.4287326 -0.63512623 0.8678674 0.66152865 0.92606497 1.4301074 1.5015594 -0.99083984 -1.0036412 -0.63300264 -0.057727396 -1.291956 0.6324761 0.62269926 -0.6279964 0.99823546 -1.096628 -0.24383587 0.13634036 1.6302549 0.37105256 1.9188672 -1.0864937 1.9659829 -0.6215563 -0.31999525 -2.0700843 0.020839658 -0.3253703 2.2951217 1.5451208	Glycolic acid is a 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated. It has a role as a metabolite and a keratolytic drug. It is a 2-hydroxy monocarboxylic acid and a primary alcohol. It derives from an acetic acid. It is a conjugate acid of a glycolate.
3114	-2.1756392 5.579945 -2.3733609 -3.9526758 -2.3760521 -5.4548154 -5.5067244 2.9794266 -6.9031277 5.330593 4.8944674 -6.5379186 2.4221964 4.196308 2.3617306 -3.7386262 1.50633 -1.5381854 -10.7200775 4.331035 -8.284357 -0.79018193 -1.0171515 -7.654061 -4.096993 -0.49157915 -2.0580025 9.046651 -1.6372072 -7.6316013 -0.6473726 -0.96991855 0.2313886 5.9633784 3.7366323 3.682411 3.169606 3.123794 -0.5381289 1.5507047 -3.2656944 0.9791046 1.2578622 -4.6353726 -7.32826 -3.4315948 7.603828 -3.5517986 -0.6751162 2.402334 7.9555483 -0.13348521 3.6509302 2.2217927 -1.2701342 -0.22551225 0.96419173 -5.3148427 -5.2181077 -3.0702732 -1.1299195 -2.7505462 3.3156652 6.9016595 -2.4385705 3.8355331 0.6077195 0.26452252 -1.4391167 2.4755156 -2.3301244 6.2611594 -7.558847 0.537274 -3.3023138 -0.35614753 -2.9819374 5.166748 4.8646297 7.623198 1.1769595 0.5374027 0.96320087 3.4521742 -1.4684455 -3.306567 3.9378595 -2.229215 9.570847 -0.7477426 -3.625331 -6.8641667 -0.8293159 1.4823954 -0.14384295 3.6359763 -0.8136809 0.9245464 -4.6423435 1.4702896 -1.3441223 -2.1885688 -1.837429 -1.0979943 0.29928523 0.4481386 0.30186808 -1.6422625 -0.4625228 4.0841155 -2.82739 -5.767073 -7.9289823 -3.9896934 3.0154324 -2.3539338 4.042937 4.3257084 -0.05768417 6.0753536 0.8212146 -0.6575059 -4.5940013 0.7707726 4.998817 -8.357343 7.761548 6.91345 2.5464988 1.9339337 10.285886 -3.3349986 -9.697949 3.268816 4.2167573 2.5081508 -3.5829942 -3.133727 3.6798933 1.4764085 -4.4825935 1.4759641 -0.6733422 3.9321792 8.920639 -10.282359 -2.8161876 2.7787304 -7.5385756 1.9328607 7.1164713 -8.474364 -11.416131 5.5297837 -1.1693192 -2.7611637 0.9889667 1.141185 2.891808 -7.442848 -0.16114807 -0.7903865 -4.9594355 -4.100186 1.0181371 -2.311073 11.548241 6.012325 -2.4191434 -2.4653902 -1.6677437 0.4633264 5.1614456 1.6925992 4.068924 -8.054452 4.648916 1.6570966 -9.919672 -5.052952 8.220849 -0.04732306 -3.5248184 -0.09532429 5.096029 2.247731 -7.840877 6.2218037 -2.119111 2.2064037 9.189365 1.4961337 -0.98783475 -5.057641 -1.1237978 -3.4806936 3.447773 0.77728033 0.81381094 1.2686167 1.573986 -7.3416586 2.5266957 4.3130407 -0.48020774 0.46738964 2.1453261 -2.2055297 5.7688212 3.1128082 0.23182757 6.0283427 2.238607 2.4379408 4.516969 4.043639 -3.860511 5.6336203 1.2281744 -0.19513512 2.8933604 -9.839604 -5.927483 -2.7827983 -10.667535 1.0257417 3.9952016 -1.5911508 0.08158089 0.17246377 2.7441509 10.73852 0.42527646 -3.0670223 1.3804967 2.092695 -1.4594977 -0.27665478 1.977691 -1.302537 -0.9589464 -1.6416656 -1.7003062 0.3466969 -1.5944893 -1.7805088 3.189539 -0.7130034 -6.8969836 0.73064643 3.3937225 4.997118 6.4952574 0.7108605 -4.202278 1.0148515 3.7402833 -4.3226123 -0.12787575 -3.6082485 -1.0985417 0.21042462 -6.801694 2.4289892 -2.3086889 0.47903275 -0.736898 1.005646 2.0196064 3.678876 -0.08842285 -3.4473267 2.6872432 6.6534877 11.743126 -5.7248483 2.5193353 5.324645 -0.47166383 -3.3946562 -8.440313 -6.0501075 -6.708593 5.9662857 4.7458835 -0.9972131 2.6790063 -1.5121171 2.665209 -0.29387206 5.0981007 3.0633507 6.1942077 -6.120123 1.3630261 -7.269346 0.7343723 4.473853 1.0147622 3.0020912	Disopyramide is a monocarboxylic acid amide that is butanamide substituted by a diisopropylamino group at position 4, a phenyl group at position 2 and a pyridin-2-yl group at position 2. It is used as a anti-arrhythmia drug. It has a role as an anti-arrhythmia drug. It is a monocarboxylic acid amide, a member of pyridines and a tertiary amino compound.
25245811	0.27111736 3.927514 -1.4681443 -1.0710115 -1.8073219 -4.9036083 -2.2014918 1.388676 1.4502664 3.270002 1.6658483 -1.9576182 -1.6193894 3.336034 1.2593685 -0.5590148 1.8732394 -0.34440452 -4.9122705 3.2617788 -3.8205311 -5.884776 -4.0344815 -2.0792453 -1.2963113 1.3004584 0.55288315 3.715305 -0.22017321 -2.7730052 -0.57976544 -2.9670005 1.1733984 3.6542168 4.0537643 1.4185385 -0.6307564 2.0794125 -0.9272067 1.4894551 -2.795906 0.5764016 2.7627833 -0.09493856 -0.5796931 -0.53952193 1.4656907 -0.7306256 -2.1164258 3.4000506 5.02227 -2.045198 3.586398 1.7168046 2.8532364 0.17745797 -1.1737144 -0.67983955 -1.6928109 0.47105578 1.6024711 -1.4460913 -2.3360686 0.9592746 -1.6896735 0.43145388 1.1557409 3.0434136 -0.32947916 -1.0287616 1.0242668 2.0175636 -3.1417508 -1.1732681 -0.5944681 -2.1690078 -4.2160354 2.6732144 1.6663946 2.5320354 -2.175955 -3.453136 0.36879575 1.1968582 0.6637057 -2.156434 1.3806655 0.25912288 3.104175 -1.1981019 -0.23109563 0.9133883 -0.43141338 1.238505 -3.337028 0.71904296 1.211742 0.20250383 -2.2427359 -2.7831397 1.2265261 -2.7783756 -5.121 -1.401147 3.976694 -0.83671045 -0.5416806 -2.3780792 -0.7158965 1.200265 -2.8629165 -0.8045499 -0.26859045 0.49648356 5.3126597 -2.0882795 0.9784343 -0.97354853 3.6791434 1.8561437 3.56943 -1.452466 -3.8377955 -2.203304 2.7503636 -3.8961709 5.650504 2.8540297 -2.1208897 1.3521953 3.0183191 2.561831 -4.0206695 1.9460006 5.756058 2.5954962 3.230529 -0.21339308 4.012294 4.3882394 -0.16899174 -0.9359511 -0.75166 2.446301 3.6616373 -1.0666231 -0.59878933 2.895704 -2.0527544 0.3352028 2.143664 0.21082267 -5.376534 -1.0174124 0.4418574 -0.05235435 5.7136645 0.3616612 1.5318408 -1.4627161 -3.875766 1.832345 -2.063426 -0.7680088 0.4427149 -4.1579742 5.330091 1.0402436 -5.1634793 -0.520434 0.36364013 1.5568273 2.5367332 -0.43867403 0.73116386 -1.4009005 1.4269507 3.3586495 1.625143 0.7818163 0.4937293 0.8896701 -3.917938 -1.2384235 -0.195137 -3.1759865 -2.6016808 0.53310084 1.618112 1.415717 2.8104048 2.7989283 1.1628298 1.3332329 -3.2889357 1.4819083 2.334938 -0.4592579 0.21190129 0.47258916 -2.3992984 -3.513311 1.3840168 3.8794022 0.6343661 1.406892 1.857557 -0.92626095 2.0652468 2.9386787 0.4115283 1.0736916 0.17298302 -1.1372167 0.66954964 0.581183 -2.1221914 -1.0386602 0.523419 -1.5216686 0.9386515 -1.2069012 -1.282093 2.1692207 -2.2458842 -3.3290427 -0.70034915 -0.6021985 -1.6645011 -1.0580269 0.37728685 1.7352965 1.4589446 -0.43755513 0.39943945 0.20490852 2.259576 -1.2385776 -0.1393035 -1.1544317 -0.48345852 -1.7057345 -2.7710845 -0.1737141 0.3681816 -2.3011568 0.48268884 1.5731907 -1.172761 -1.8737711 3.1856258 1.4868941 -1.7207175 2.4492402 0.6681104 1.5444566 2.5563426 -3.973013 1.3162998 0.26298356 -1.0477829 -0.9758115 -1.601763 -0.7417013 -2.2471428 -0.78553045 1.3198264 0.84043396 1.6918358 0.6726045 0.4978184 0.9341853 0.7557749 3.6065972 2.8462908 -0.629363 1.8369676 -0.59750044 0.028290704 -0.54096115 -2.7038665 -1.6488894 -0.3564595 1.1486526 2.787884 -3.7822063 -1.7468554 -0.25140002 2.4811056 1.304289 0.9562523 -1.3281891 4.3613925 -0.63939893 -0.53520113 -4.764583 1.8991987 -2.316269 1.2701272 2.3710976	5-amino-5-deoxy-3-dehydroshikimic acid zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-amino-5-deoxy-3-dehydroshikimic acid; major species at pH 7.3. It is a tautomer of a 5-amino-5-deoxy-3-dehydroshikimic acid.
3496440	0.12328547 8.413389 -1.0729432 -3.9707298 1.1525778 -9.769457 -8.901015 3.2783666 -2.2436981 1.9625434 10.765763 -8.656486 1.2483554 5.608487 3.1628659 0.42949194 -1.6032487 0.51583195 -10.009512 4.9393125 -8.16474 -6.658994 0.66727775 -6.769041 -2.8438933 -0.5773173 -1.8290211 7.557919 -2.6302075 -4.623484 -3.3494039 -4.442812 3.7640038 3.3349106 0.16634333 7.222657 0.8769847 4.243906 0.31205457 2.3202264 -3.9907959 -2.3379507 0.6330287 -3.7159288 -0.18532756 -0.07782066 9.638999 -5.6512847 -2.9787908 1.9822618 8.649713 -0.54821956 3.9025428 4.2896585 0.15862636 -0.8739632 -1.5293252 -2.8715513 -6.7375317 0.51605386 -0.67444116 -0.1274064 0.27661237 0.6450454 0.9981015 2.6167042 3.7350342 3.998627 -1.3567232 2.2789612 1.9152205 -0.20955485 1.2587229 1.6153721 -3.5535827 -4.630117 -2.5301666 6.2563515 11.649169 4.3216934 1.2209079 -7.22772 -1.869081 -0.7865918 0.89236325 -4.9544473 -0.79104096 0.78300977 7.8213377 1.561849 -1.451637 -5.517858 -1.0492513 2.2070234 -0.54500026 4.0147605 2.4738955 -1.8942316 -6.826577 0.6568071 -1.2069305 -1.7833899 -5.559082 -2.8787766 -0.7230914 -0.5363075 -0.74000436 -5.3121743 4.2678895 0.3149196 -7.73073 -5.257231 -2.576998 -0.6001723 3.9123986 -3.139956 -2.3338566 -0.41132826 0.41618925 5.96126 4.440671 -2.4821343 -6.784081 -7.305454 8.280998 -4.1300426 5.8743176 6.829442 -1.795422 0.25276253 0.52001995 -4.6968126 -8.5569725 2.5940354 3.3304267 4.748493 -0.51551604 -8.463446 5.01716 2.6253514 1.3245585 -1.2594706 -1.3658707 3.8660085 10.29805 -6.205116 -1.0060836 6.736806 -4.270802 0.17974411 6.819243 -4.5463 -9.898144 -1.70886 1.7146745 1.1990616 5.333428 0.5147055 -2.7334352 -2.808826 -1.8098239 0.04667627 -5.5612497 -1.7625242 3.7038884 -4.271481 10.483464 5.341325 -5.968501 -6.804853 1.1251128 1.3688976 6.6512403 -5.575516 5.7803764 -3.3134181 9.329534 1.3203307 -6.0358915 1.5820258 4.8546624 -0.15121268 -7.1542416 -3.29033 2.7902343 2.0661697 -8.552792 5.1533036 -0.781024 0.2993464 7.896608 3.0977545 -1.8779435 -3.6281884 -10.324936 -2.171772 3.719529 -2.2965982 -2.5074341 -2.2855299 -1.7541106 -8.945739 5.1258197 3.446301 1.2414608 -0.409237 1.0904584 -2.8505104 5.9825263 4.7350135 -4.1339006 7.540204 -0.5064958 4.176939 3.217439 -1.8907506 -1.9741102 2.0256965 -2.1726947 -2.3813255 3.4803665 -7.628596 -5.9758162 -4.163864 -4.343914 -1.0736171 12.306449 -7.975888 2.459232 -6.0378666 2.9356458 11.373546 3.3902178 -0.7284837 0.44100025 0.9528845 -4.744597 2.728266 2.9088066 1.0700855 2.234781 -6.701687 -3.6367722 2.5585854 1.1379193 -1.9049985 6.7790804 1.4568499 -6.1405416 3.7874773 0.16355388 8.750369 7.8340983 -3.3839865 -8.465915 -4.4286776 5.1220956 -4.9539804 1.9985824 -7.7782497 1.9472662 -2.785912 -1.7892113 5.0138435 -6.6117716 -1.2607065 -0.91518295 2.7136014 3.4766755 4.9198627 4.066111 -1.1848361 3.6214085 10.63519 13.830196 -5.58419 8.281489 4.4722204 1.7848971 -1.2791504 -10.2495575 -7.154219 -6.240389 6.090865 5.8594747 -2.4746137 2.631565 -1.2204151 3.262624 -0.97556156 6.239467 4.8766904 5.0210977 -6.5988836 6.3480387 -1.5464455 0.017752439 0.121631026 2.6410072 2.3730218	2-[1-(p-chlorophenyl)ethyl]-4,6-dinitrophenol is a member of the class of phenols that is 2,4-dinitrophenol which is substituted at position 6 by a 1-(p-chlorophenyl)ethyl group. A metaquinone-8 inhibitor. It has a role as a quinol oxidation site inhibitor. It is a C-nitro compound, a member of phenols and a member of monochlorobenzenes.
134160375	2.2707949 2.8751671 2.5404775 -7.6139917 1.4354045 -4.6401243 -1.6904948 6.227881 -4.89532 3.6161668 4.201745 -7.989911 -0.03753729 -3.8880072 -2.5732837 -4.9728913 -2.3954496 5.1530647 -7.415505 -0.8381824 -6.1074004 -3.9781914 -1.2521762 -13.620741 -1.8531778 8.896202 1.0930319 7.7817097 -5.321781 -5.065426 0.09991041 -5.751283 0.00935306 5.572192 6.2334847 5.108671 -5.630674 14.785591 -2.681502 8.3570595 -3.3035846 -9.707197 0.29845753 -1.045012 -9.62955 0.42459488 -2.9363482 3.2885902 -1.080162 6.311898 6.666229 3.3468294 5.9417133 5.8426476 4.6010394 -7.13548 2.0763378 -1.909465 0.9237832 -2.61521 -1.9517384 -9.827474 0.43923903 10.788568 6.198393 -0.10971981 -1.0929708 -1.3473749 2.9206169 -2.8827615 0.10377228 -1.7600554 -3.7932408 5.436979 -3.035586 -0.61604434 -0.18518431 5.1467276 0.41436484 0.6033765 -6.531085 -3.524509 -0.12255993 5.325569 2.3679738 0.2547999 2.8753264 4.130964 10.092932 -4.984383 1.8744142 7.372509 5.2739606 -1.2812489 0.31639782 -1.6845558 1.2578204 -0.31387165 4.4106064 7.828195 5.4600105 4.652355 -5.2435765 -0.9506885 -9.349198 5.3240724 2.225133 1.9055129 4.710283 8.378488 -4.5677595 6.7513194 -7.337562 -1.4734883 2.1896539 -1.7289338 -0.16770726 2.6310081 5.219204 9.835069 11.859571 3.7502086 -8.229398 -0.7454478 2.5757108 -13.1332 6.077455 9.5361395 1.4815803 4.911063 10.928879 -7.956689 -3.4542499 3.346829 6.166015 -1.8083103 5.567471 2.3326962 13.8747225 -1.4349194 -7.3341756 1.8768982 1.0250362 5.6828156 11.003257 -14.151835 -5.579544 11.0749 -7.428573 2.0027943 4.205931 -0.24230117 -6.0643854 2.0186446 -5.7541375 4.386948 6.8425813 9.882652 14.070323 0.35640553 -10.157341 2.2126784 -5.756234 -7.6415687 7.362497 0.5461333 5.4942284 9.264469 -4.2424717 7.7513304 3.8103154 7.359357 -1.1060494 0.42681187 -2.215076 -1.3239528 12.616084 4.900684 -11.7558975 -13.1784115 1.8905528 0.93299735 -4.726696 1.6131519 6.509855 4.0559874 -1.9286975 1.091847 5.0629406 9.273223 3.5899534 12.589296 -3.7508726 0.5083737 -2.6266685 2.344508 0.53688604 7.3287234 5.227349 0.96570903 -8.321417 -1.3379654 4.1428466 5.024937 1.5836143 -8.924431 1.069771 0.79819113 0.053302713 0.89625037 -4.2066574 -0.880532 4.7224455 -9.567605 0.90677446 -2.4829388 -8.643591 -1.8095473 8.442418 -3.5187447 -3.1433918 5.1714377 -5.4865656 5.093021 -17.682356 1.2689798 -3.907423 0.6765119 -6.784549 7.0660424 -1.1283913 1.6313033 -6.425066 -3.6807446 0.29005742 0.3735231 11.429897 0.5686118 -3.4012332 2.4488406 -0.176882 -4.1600957 2.2912257 -2.8971014 4.06003 3.3346467 3.024924 -1.9461726 -4.0598288 6.843788 6.74874 -1.3042811 -1.5918287 2.5722992 1.2388853 -2.9023495 6.0373282 -8.425166 -7.228 -5.112114 1.1966432 -6.5767894 0.43662754 -3.87057 5.047932 -0.15061063 0.8743685 -7.1323085 7.6664753 -3.3558166 -6.434184 -2.7733438 3.1246245 3.6426706 0.9766344 11.042448 -3.2742212 -5.0186553 5.5668097 -4.8246794 -5.6523447 -1.8034977 -3.2931902 -4.610352 8.759081 2.722439 1.5729111 -0.06657532 6.4695196 5.6014705 9.036871 2.7643423 5.299445 0.524478 3.2058427 -7.46828 5.9717584 -0.67682457 6.0306907 5.6540875	20-hydroxyicosanoate is an omega-hydroxy fatty acid anion resulting from deprotonation of the carboxy group of 20-hydroxyicosanoic acid. The major species at pH 7.3. It is a conjugate base of a 20-hydroxyicosanoic acid.
5831	0.49468037 0.9383658 -0.6912457 -1.6420876 3.4628632 -1.7911065 -1.3328168 0.37765464 -1.6045915 1.4001164 2.5526075 -3.2995658 0.16956833 3.0349314 0.15637839 -2.7315466 -1.4145596 -0.44315475 -6.9892797 1.1546037 0.4807393 -3.111221 -0.70025766 -0.6426568 -2.0053055 1.850817 -1.3857999 3.613131 -1.0851214 -4.3905797 0.07995458 -2.5077584 -0.63244057 1.0397214 2.5115442 1.4151741 -1.8466132 5.844037 1.1840063 1.9238883 -2.2796977 0.40438884 -2.4850352 -1.0273197 -4.133119 0.9644057 1.4364433 -0.97214025 0.43878645 0.1487476 2.3113554 -1.8525611 2.508881 -1.5307025 2.7742982 -1.4655749 0.16630054 -0.610472 -1.3107051 -2.412187 0.44491613 -2.3063822 1.8614177 1.8404262 -0.9506371 2.8517275 0.8005341 -0.25834075 -0.07273477 -0.8486303 0.12577383 1.3129797 -2.898422 1.286768 0.39302856 1.0332781 -3.9744644 1.2398055 0.8527706 4.1277695 -1.6187772 -0.27414027 -1.9883496 2.162268 0.6821878 -0.96977806 1.3807951 1.3374072 3.9163582 0.586774 -2.888006 0.23626849 1.3234316 0.055903703 -1.632548 1.1270034 2.2277365 0.08800422 0.8995048 1.3567252 2.1205945 -0.19653273 0.36153686 0.05191335 -3.6405504 -0.27220747 0.5377668 -3.1255794 1.9666411 3.6496403 -2.8017302 0.10120121 -4.2719903 -0.03766664 4.4082336 3.6841562 1.5081367 1.6370845 -0.023776375 1.8089205 2.9909863 -1.3085943 -1.8993034 1.0263458 -0.5655755 -8.779178 5.2016716 5.180543 0.4322519 3.0044756 2.8849847 -2.574432 -1.7713965 1.6388367 1.5860202 2.6931562 1.05125 0.5893187 5.3554726 0.80379665 -2.197949 1.3513223 0.25077713 0.033333093 5.0825233 -3.492381 0.014691265 3.827436 -3.1056747 0.14572413 2.2896664 -0.1521484 -5.1799397 0.41852564 -2.3948507 2.9246128 1.1569836 2.6830688 5.137562 -1.1388749 -1.9589162 2.886596 -1.7185906 -2.6450598 3.7126765 -1.7551728 2.4378054 4.517293 -0.5006635 2.3743665 3.7416909 5.1258264 1.7373086 2.6366868 0.9478804 0.27975363 6.5998588 1.739884 -3.165804 -4.014621 0.64201707 0.38093537 -2.90532 -5.3214765 2.235794 0.41001034 -4.791368 2.1629918 -0.2087215 1.5004059 5.7386255 5.140548 -0.03737185 -0.93382716 -0.33839744 -0.7271985 0.3768967 2.724855 1.4948258 1.0788434 -2.2698965 -1.7545072 -0.37838343 0.09886822 1.7015815 -0.26318407 0.60189104 0.28853035 1.9810688 2.0804093 -1.4455258 0.0035059433 -0.22660741 -1.5247228 -0.8490645 2.1964226 -0.60040444 2.2865155 3.0426636 0.10922806 0.33374757 1.2429565 -1.8616515 -0.33938777 -3.9548342 -1.6702155 -2.0429432 -1.1637452 0.41305065 0.8956977 3.2164664 2.397264 -1.6072224 -2.1693585 1.8340375 1.6004783 3.2455814 -0.6087023 -2.5093176 -0.7394568 0.2178651 1.0844878 0.6905165 -0.6840929 0.43985444 -1.1069236 -0.00478179 1.2887436 0.097036 0.29205817 -0.17687188 3.3486328 0.93813 1.4623492 0.37922674 1.2109566 1.1139482 -1.3535445 -0.28653693 -2.8368723 1.8851016 -2.2097213 -1.1380192 -2.9927254 4.4803925 0.893604 0.09305474 -0.4170312 1.1811055 0.15228023 -2.4916804 -0.09194356 3.1026301 2.6279414 1.9879063 0.9432123 -0.14198387 -0.8217782 0.1468228 -2.181302 -0.23454651 -1.9301589 -1.1035149 0.3204481 1.4947656 0.19310051 3.0792184 -0.51272637 -0.027171 -0.6115752 3.5581205 1.2690244 2.105552 -2.0471022 2.9716399 -4.219645 -1.7954404 3.2324061 1.7286447 2.310457	Carbachol is an ammonium salt and a carbamate ester. It has a role as a nicotinic acetylcholine receptor agonist, a muscarinic agonist, a non-narcotic analgesic, a cardiotonic drug and a miotic.
16760563	-9.41882 14.995558 -14.528996 0.9245059 -9.960791 -17.457052 -8.923394 -1.163578 -6.26968 7.5663404 3.8967626 -17.733257 0.910102 17.744307 -0.71759444 -2.7335923 8.6410475 3.89389 -26.046917 10.478064 -16.319376 -12.083064 -7.567427 -15.0954685 -11.435689 2.9584384 -0.537109 21.49275 -7.242883 -12.932295 -3.6643102 -7.6597357 3.5319777 15.14593 17.428818 9.709791 -4.5220137 -2.2108042 -7.010343 3.4123926 1.4296932 5.8393316 -0.9886772 -9.445526 -14.6275835 -13.450309 7.1620913 4.706315 4.064516 10.073206 14.275599 -3.1140962 7.6800404 10.967722 -1.7058635 0.017659485 -1.5043882 -3.5582404 -8.421197 -3.993912 -2.4760733 0.498569 1.0216405 18.330584 -9.470759 3.1673594 12.823332 16.222862 3.944197 -4.130946 -1.0046554 16.286522 -17.904278 -9.153953 3.2963564 -13.840769 -19.813875 23.473738 15.030756 21.554968 -1.1435171 -9.867805 4.9865127 20.805279 2.8403184 -6.282499 6.523358 -7.4282346 26.122017 -12.814372 -4.175925 -9.365057 1.5707867 6.4624224 -11.224912 14.635638 -0.9773105 3.0785873 -9.310013 -4.565686 -0.47437727 -13.926317 -19.444122 -5.068245 19.636522 3.4332922 -0.8498121 -11.176694 -3.3281155 19.531 -10.714757 -16.559877 -21.296331 -8.9345045 15.692816 -9.904118 6.880772 5.6206827 11.510808 16.755089 5.5257626 -0.80248123 -15.4245 -4.8494954 23.007092 -28.045698 31.201849 13.941824 -1.6907265 16.122906 20.808186 -10.264157 -23.289974 13.795815 28.324972 4.3675704 6.379915 -0.5822325 18.926243 18.435326 -5.758791 -6.86535 -2.965722 18.67743 26.359016 -14.410662 -7.9974113 14.2148695 -16.275692 -2.3319693 6.8625717 -8.562146 -40.708645 7.623723 2.3898966 -9.841433 20.350554 6.316351 13.900479 -23.402512 -13.854582 8.925042 -21.74745 -8.462705 6.1389217 -9.700006 31.381523 19.366724 -14.097778 -13.935474 -5.89249 16.288567 13.283568 -1.5222478 -2.019124 -16.403208 13.182556 19.56782 -13.454637 0.16911066 7.521747 -0.7612635 -16.34367 -8.589245 15.358044 -10.424931 -13.494634 14.100703 9.454813 0.8583921 21.363495 12.674328 9.339421 -9.770345 -4.9301357 3.794953 13.87131 2.353565 1.5073421 2.5987086 1.467801 -16.537773 10.525354 18.76057 1.1934336 4.937208 6.6019053 -12.732312 7.893163 3.2785609 8.938211 9.661735 8.376537 -2.6221082 16.599325 6.8426805 -1.4537724 -1.1964686 -5.3280616 -3.720546 10.146079 -22.193016 -11.557473 -2.0948246 -26.497297 -6.423648 4.007297 -4.306365 -7.333024 -2.7116768 3.0859997 15.227919 6.150903 -5.252433 1.0253563 -4.511102 4.7381296 -2.9806478 0.10075096 -7.820704 -2.6309848 -12.08634 -7.723599 1.2221744 -1.884212 -10.172681 5.060529 -2.329446 -8.034617 -0.039305016 20.806583 12.494047 -4.9889126 7.0376735 -8.157047 6.6743007 17.736927 -14.607112 -2.3217008 -6.793286 -8.346145 -10.962129 -24.906122 1.8174099 -18.33449 0.86429447 4.546827 3.475591 11.667824 7.077083 0.8077388 -12.080908 -3.0488515 17.221607 14.997748 -9.958377 7.3872523 9.610187 -4.0951223 -14.826523 -33.288307 -7.9548755 -13.284886 16.4733 15.469499 -11.113023 -5.9277897 3.2694862 22.332376 3.893032 5.2179093 -8.874384 24.503107 -9.1720705 -1.3411779 -17.277138 7.061065 -5.7875257 -2.1892617 11.204736	Microcystin LF is a microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl, L-phenylalanyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has a role as a bacterial metabolite, an environmental contaminant and a xenobiotic.
5385192	-1.5129707 2.7094345 -2.1881413 -1.0530628 -0.5178222 -4.9375954 -4.9701934 2.558032 -0.20411856 1.6394852 5.799543 -5.799195 -0.9299308 9.867966 4.7161126 -1.5077468 5.695125 0.107825115 -10.811409 3.8188818 -3.1712916 -4.828729 -0.105899066 -2.8537314 0.2222421 -1.0632278 -1.0881681 7.96665 -2.021485 -2.5359523 -0.47568443 -1.4334534 3.9926858 3.0603943 1.5955998 3.411734 0.8098885 2.374849 0.36231714 -1.3542051 0.5035434 2.2064161 -0.3933871 -5.893404 2.6907902 -3.233173 6.154908 -4.1692505 2.019415 4.2665706 4.233843 -0.12833974 4.0844345 4.0786343 -1.0535847 1.216378 -5.0338445 -4.7110515 -3.7471228 -1.5729706 -1.4179322 -1.6932006 -1.920853 2.0262835 -0.2500708 -0.104498625 1.739667 1.8044597 1.3409562 2.944378 0.90532875 -2.5303998 0.17840375 1.4536756 -2.3107586 -2.6613057 -4.348675 9.396713 5.5870676 6.1645756 -0.71154505 -4.664049 1.1532528 -0.8504569 -0.027860299 -0.033620194 -0.9040023 -1.6655539 7.49483 -1.9534419 -2.0965145 -5.105838 0.18313646 -0.13051336 1.8423694 1.5472474 1.0480092 0.852512 -1.9800618 -0.7042669 -2.003454 -5.683265 -5.265687 -2.8393118 3.5942876 2.2255757 1.2046858 -4.159823 3.2574458 -1.7278624 -3.9319103 -1.1424651 -3.9733539 0.12303214 6.325041 -3.3612292 0.08014644 -1.6640968 2.697793 5.473762 3.8102765 0.043737125 -4.4453254 -1.906555 6.2968297 -5.9537544 3.8868978 3.8928814 -3.4517083 2.832751 3.0255198 1.6062909 -5.801935 3.3039892 8.027869 3.191456 -1.8435284 -3.7609098 0.78243715 6.541553 -2.40282 -2.2677052 -1.803053 5.432642 8.090062 -4.18731 0.057920646 1.3772333 -5.7949805 -1.3069026 6.1303477 -1.6887335 -10.657142 2.344589 -2.0425637 1.4296016 4.49134 0.9699794 0.56581396 -6.213878 -2.3767128 1.1503893 -1.4115295 -4.43636 6.8785076 -2.7764792 8.364075 5.014654 -3.540364 -3.8153324 0.6639043 2.081281 4.923526 -1.6191283 1.1195127 -1.5507897 3.410684 0.3426103 -2.9864335 1.523078 3.96406 -1.5060353 -5.3070154 -2.1464722 1.8062634 -0.8856665 -4.59002 3.1974103 0.6820277 0.36232027 3.8291435 -2.4373243 0.16791594 0.406063 -3.8918083 -1.3650315 3.3920774 -1.6362535 -2.5107641 -1.6767675 0.08636835 -5.980426 1.5089611 3.4260502 -0.35409898 0.2157051 -0.6260288 -0.76813203 4.6267204 1.455749 -2.5270052 4.2763023 0.21677713 -0.645305 2.6992886 1.4691325 -0.9562556 4.261989 -2.1063797 -2.3090932 1.4771917 -7.2375813 -4.02764 -2.627196 -4.7155113 -1.1453539 7.2155695 -2.085684 1.9701532 -3.6531956 3.947259 6.4391284 2.8671975 -0.5087116 -3.444462 -0.6416603 -1.6925595 0.9851488 -0.16709243 -2.9764268 1.5158458 -5.245095 -4.595781 -0.27773547 1.8418202 -0.42877105 3.2462094 0.41579074 -3.2192957 1.3096501 0.9424328 3.5001967 4.52383 -0.9031665 -3.8377547 -0.9378374 1.9852457 -4.5185146 1.0184505 -5.48172 -0.18708093 -2.9850483 -3.0416462 5.549111 -5.0781074 0.24378744 -3.4851785 0.44904923 0.36380786 4.7093644 3.9071476 -3.260109 -0.00954888 6.7272444 9.313427 -1.5313959 4.05344 4.193389 2.0272331 -0.57059425 -8.710042 -5.0960865 -5.4344916 6.4742346 4.118567 -4.1945024 2.73311 -0.2989903 5.870387 1.2485933 1.1091771 1.1750908 7.455067 -2.5280528 1.5253114 -3.4722104 0.57055616 -0.5888754 0.91321623 3.6230364	5-hydroxyxanthotoxin is a member of the class of psoralens that is xanthotoxin substituted by a hydroxy group at position 5. It has a role as a metabolite. It derives from a methoxsalen. It is a conjugate acid of a 5-hydroxyxanthotoxin(1-).
101932808	0.85205626 12.581465 1.3243096 -2.9825516 5.033998 -17.760036 -5.758976 8.218344 4.852701 7.860279 8.356311 -11.846448 -2.5395584 10.715346 5.3806005 -2.6246545 4.1398673 -3.4310367 -22.21238 8.95893 -10.805169 -9.295869 -14.465483 -6.5726285 -10.281425 2.2418532 -0.6686791 10.543414 -1.0232254 -10.334854 1.6455346 0.9041104 2.185457 7.1702538 14.918729 2.1652312 -0.68940806 10.006813 4.0939684 -0.93575335 -6.3932376 0.98052967 -2.2652724 -0.73898697 -9.927454 -1.5871701 3.9290223 0.94566756 0.43790615 8.142159 10.598556 -3.0678868 6.85342 5.777374 10.739764 -3.0854597 -1.0851932 -0.9655007 -6.1877174 -5.874846 -0.31196794 -6.419214 6.047511 9.008971 -7.670412 2.3471987 1.8633168 3.135114 1.6488279 1.2762073 -0.03537912 2.9010396 -11.254082 3.256937 -2.63334 1.995565 -11.850805 7.6550703 1.8358617 5.925794 -6.3645205 -3.9855494 0.994217 7.407905 0.13723607 -2.2039466 6.42029 2.0772605 7.673772 -6.5595574 -3.9076812 -1.4054378 3.0821555 0.83436173 -3.892351 -2.1929123 5.4069304 -2.2244742 0.26535895 -1.0881759 3.5747304 3.0172112 -8.942704 -0.21958753 2.8672342 -2.0727725 3.4445224 -0.8653219 2.4865673 10.439944 -8.800501 -1.6055921 -5.437766 -2.9192898 9.127966 -5.0535707 0.0059395656 3.721583 12.128953 7.8637166 10.056698 0.7257922 -15.230188 -1.2416279 8.670798 -12.109151 21.31674 7.624228 -4.607483 8.153429 6.3854127 3.399183 -11.676567 14.666279 16.652264 1.6675448 3.2280848 -3.3832712 14.76237 11.207337 1.4525232 -2.9286084 3.813728 9.962259 16.717518 -8.916444 -4.363259 15.974186 -15.111767 1.3646791 10.024842 0.39267918 -16.012506 1.6478778 -3.3042622 2.1303194 12.303081 10.031162 14.098076 -7.285136 -9.956207 0.94828945 -12.432158 -5.567711 3.6663303 -8.765164 22.030107 8.250681 -7.1994433 -2.0787234 2.5122573 3.2043495 8.960099 -3.978094 1.9646391 -3.7068138 10.262929 3.4225543 0.5667503 -2.6059263 0.115576535 -1.5181721 -2.3989549 -3.2671037 10.278855 -1.4703215 -2.9053686 -4.455805 1.6369857 -2.7537925 13.558059 3.8224907 1.1080421 -2.7145445 -3.8114736 3.56614 -1.2083455 -4.4407115 -0.09024429 -1.4149199 -1.8647391 -6.7332425 7.5697827 10.604513 2.4851685 2.277605 2.786386 -3.6485682 8.563126 7.747982 1.5912272 2.6616535 0.08291533 4.275751 0.09232803 9.2050495 0.08447689 5.4880357 4.4294906 -3.553132 -2.302402 -10.115927 -5.691808 4.055371 -9.867816 -5.9460335 -3.5902555 -2.346827 1.6245136 -1.5354165 -0.14648338 6.4908447 -3.147275 -0.9598173 -1.21838 2.0428286 9.470171 -2.2394364 -2.9858088 -2.8694186 1.5290085 -3.6738443 -2.2743955 -2.505546 6.4453835 -1.4381474 0.6600437 -6.3518534 -3.4715161 -2.5537767 6.637604 5.089015 3.4579039 1.5061996 0.236854 5.937501 1.2773842 -15.241899 -3.6208777 -1.006767 -3.18814 -4.6129127 -2.6813605 -0.4481113 1.4728738 -1.9255244 4.8540506 3.1530933 4.3891597 0.07517019 0.59535694 2.5263362 7.200174 0.034603745 14.867739 1.6426806 3.0580266 -6.1033106 0.46784055 0.61192954 -0.60234517 -5.8043594 -3.16117 2.7447696 6.0163207 -7.7797084 0.20149785 -5.579163 4.1508093 -3.1299837 7.9858904 -1.7335542 8.810233 -4.9871793 0.50389946 -8.330371 -2.954663 2.5235019 2.1678243 2.4575114	3'-(N-formyl-L-methionyl)-AMP is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of N-formyl-L-methionine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-methionine derivative and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate and a N-formyl-L-methionine.
6445537	2.3077867 2.7388883 0.6539432 -2.4594662 -1.1354264 -2.770413 -2.621264 2.2359889 -4.187775 3.191116 5.743304 -3.7055793 2.7976282 0.122336164 0.04266721 -3.11163 2.8265822 1.5956359 -5.324887 1.0112596 -1.6314867 -2.8349657 -0.34975556 -4.386803 -2.6266494 1.4771866 2.7468421 5.451461 -2.7820027 -3.7146688 -0.9859159 -2.1289704 -0.92474395 2.9317963 4.9477077 3.6008952 0.37392855 3.185377 0.89855385 3.2124438 0.20791891 -2.2419786 0.07699765 -1.295708 -3.081559 1.7946382 -0.12364352 -0.12952137 -1.1508267 0.8381343 3.393671 1.8050756 1.3805538 2.2722218 0.3180461 -0.993729 -1.2847459 -0.5875472 0.72268647 -1.0444213 0.15870209 -2.2565625 -0.10559663 4.0108314 0.42164916 1.3451004 1.1028574 0.617944 3.0431287 -2.9967074 2.1916935 0.22987899 -3.0108354 0.7329928 -1.2351547 -0.35859007 -2.9444907 2.839697 1.4186974 2.6363199 -2.436376 -1.3695583 0.023828387 4.02369 0.95725274 -0.8301914 -2.0119493 -0.37061757 3.8686955 -2.0762546 1.0861899 2.6628683 2.3588157 0.8542826 -0.60084355 0.0777571 0.4683871 -0.7848489 -0.077184334 1.0723648 1.7426242 0.020902455 -2.2698467 -0.95059854 -2.899029 2.442856 -0.19529594 -0.74634707 1.6637315 2.515181 -2.2167258 0.30005074 -5.0439615 -2.1854668 -0.12822057 0.060534567 -1.4562465 3.5978773 2.0594726 3.9483142 4.4464602 -0.24851759 1.0245322 -1.0145831 2.3651035 -6.176248 4.205252 3.71107 -0.50906336 2.6313808 3.7494235 -2.3725493 -3.032197 2.3250215 2.3079386 -1.1742959 1.1454775 -0.26183987 5.6963954 2.33817 -0.6132836 0.58589786 0.27840674 2.5096035 3.437106 -6.557351 -2.523588 3.5265713 -1.8650702 -0.5985588 -0.53826714 -0.13143165 -3.4380884 0.57597953 0.28434414 -0.60113716 0.58815175 2.915643 5.7578816 -1.2500917 -5.1434765 3.2338028 0.09959619 -2.6111848 3.780967 -0.18060312 1.762115 4.7478967 -2.603265 1.275883 0.46373767 5.52489 -0.60061467 1.61175 -1.5832357 0.860355 4.83454 1.7983866 -2.9732628 -3.601515 1.9960523 -0.463258 -3.6410937 0.11803299 2.3127584 0.71696585 -2.9045396 0.2625385 0.008320037 2.1047764 1.8069206 4.7897315 1.2839775 -0.6849309 1.0514365 1.8339993 3.1516514 1.0656635 2.2086577 1.1902399 -1.2812108 -0.11399998 1.0173744 1.1243378 -0.08588119 -1.6766014 0.85981274 -0.542863 1.8894962 -0.09402533 -1.5506973 1.1137671 3.6351411 -3.2821248 2.0746117 -2.021181 -0.9810538 -2.9920635 2.2260299 -0.97947824 -0.82040083 4.4461884 -3.4154544 1.7679151 -4.849993 2.7038474 -1.8354007 0.21121547 -1.8539162 2.0212884 0.805979 1.2335489 -0.8911679 -2.2757173 0.5564157 -0.61403173 2.186781 -2.4111195 -2.3393793 -2.1759527 -1.6530676 -0.7581103 0.8841109 -1.1987637 0.22613752 1.523285 -0.41478115 0.60222226 -1.8785844 3.1800508 2.4937816 0.79194593 -0.12897727 0.47269166 0.4244051 -2.0327346 3.672409 -1.2471193 -2.1458564 -2.6839867 1.4667451 -3.1256955 -1.6754477 -2.315644 0.08713427 1.8402445 3.1626503 -1.210498 3.1053035 -1.083481 -1.6363193 -1.974491 1.3762314 1.7822622 -1.1001816 3.3717577 -0.47501606 0.9890576 2.1718252 -1.3022287 -4.6733513 2.560911 -2.0266247 0.38600892 2.438794 2.145423 1.1410738 -0.9105999 2.636556 2.9578085 2.8064907 1.3627676 1.289359 0.021470446 0.47888243 -1.2796874 0.7249491 0.51351255 1.7244698 2.153286	(E)-4-oxonon-2-enal is the enal that is (E)-non-2-enal substituted with an oxo group at C-4. It has a role as a human metabolite. It is an enal and an enone.
439579	-0.23363322 3.2824576 -0.76652557 -3.3266315 1.5521314 -6.7484155 0.81432045 2.9626231 -3.22318 2.0467036 1.890579 -7.3259993 0.6469217 -0.7740564 -1.3186193 -2.960152 -1.866905 -1.3286816 -7.0429997 4.979135 -5.3671165 -4.4932947 -4.2958736 -7.82433 -1.4214201 4.94528 1.4838411 3.6401858 -3.9890208 -4.8561015 -1.643274 -1.8790151 1.9146217 6.3623953 3.543425 3.5005376 -4.179559 5.3741326 1.014719 6.361101 -1.3975228 -1.6383978 0.24696983 1.5187006 -7.035083 0.13834694 -0.6640199 1.3594626 -3.0259426 4.023786 3.3139112 1.1942761 0.83099675 3.4394226 4.1618752 -0.9191949 1.6576891 0.6826346 0.676874 -2.949403 -2.9934309 -6.200499 4.3368015 8.371585 -4.2748966 3.2758615 1.8645105 2.534174 -2.524927 2.031138 2.225621 3.1950374 -3.7978916 -0.17076004 -2.98976 -0.5026931 -2.6824327 1.3940752 -1.2387437 3.2873776 -6.0226183 -1.2227458 -0.38506764 4.165415 3.295901 -3.7292793 -1.9355228 3.1390576 3.2443972 0.15395716 -1.3201517 1.5807925 -0.12492704 3.9467182 -1.3575728 -0.35164 -0.028642744 -2.2219143 -1.6363839 2.459284 2.1199749 4.225542 -1.0500339 -1.2781615 -2.3136802 -1.3830851 -0.769825 1.8417313 -0.9772193 2.9706476 -2.3447862 -2.234374 -5.489138 0.55239207 -1.8064425 -2.0619044 2.0451262 1.899596 3.3698692 5.7014055 0.8752184 1.8243027 -4.6939154 -0.6869403 0.83065593 -3.3867 7.292979 4.6921916 -2.5043707 -0.6826023 6.89853 0.19252585 -1.9156792 4.5011163 4.2503123 -0.48381877 -2.1041791 2.08579 8.736512 0.16081196 -0.7592461 1.0864465 2.030762 5.3208184 8.895244 -5.8961067 -3.5069726 5.499069 -3.415714 1.9305729 1.968879 -0.62349325 -3.5195045 1.8648218 -1.2158943 2.1676607 3.6756158 4.141188 4.1474795 -2.198836 -5.801604 1.0847017 -1.2837791 -4.7258344 0.86787516 -4.2969093 7.005376 4.5382013 -2.4626184 0.39722016 -1.8522435 2.5498304 1.3701327 -0.041536048 0.20460865 -2.1359005 10.726465 3.742714 -6.0510497 -7.698488 4.0263586 -2.3612843 -4.734083 -0.6652289 5.520278 5.277702 -3.2113013 -3.0750182 4.4168367 3.1237996 5.2380195 4.91294 1.4935184 -4.527987 -3.4563715 2.0343142 -0.37347198 2.340847 2.8173444 -3.0604897 -5.806899 -2.7248473 1.0716819 2.3049648 -0.61455995 -1.0811185 2.4499805 -0.3852365 3.5810504 0.9724991 -0.14114335 1.2048037 0.12522127 -1.1296651 3.4364262 1.9403088 -4.948586 -0.6753133 4.55554 0.113400534 -2.136401 3.7287223 -3.3216686 3.7230039 -10.484768 0.460837 -4.7510624 1.0042613 -4.6710296 4.2453156 0.8354521 4.697136 -4.4296355 -3.5692375 1.2622328 1.6660188 5.1257114 -0.2977549 -0.47843832 -1.0607033 1.7922534 0.66521704 1.0573539 -0.8747041 0.08276492 -3.1124482 0.66597325 -4.1398673 -4.0901155 0.3414568 5.473175 1.588396 -1.5866747 2.0675702 -1.9509811 0.5869793 5.927304 -6.2713513 0.08254723 0.3644114 0.6741856 -4.9476166 -2.108641 -1.985385 3.6571722 0.78901434 7.236271 1.1712811 5.8421717 -2.1512775 -3.1835666 -0.49936703 4.7516356 4.9158044 5.318627 0.6388106 -1.285369 -1.8008775 -0.56723225 -3.8707886 -3.9095266 -2.24855 0.3340168 1.302985 5.577505 -0.6276175 1.2546165 1.1235359 4.2561855 -0.17278296 8.299344 -1.1656908 3.3808193 -2.4474058 -0.4364339 -5.648285 1.3182156 0.30063444 3.3541658 1.586787	L,L-homocystine is a homocystine in which both chiral centres have L configuration. It derives from a L-homocysteine. It is a tautomer of a L,L-homocystine zwitterion.
25246208	10.195969 27.586714 10.940601 -21.979473 3.9753442 -40.546173 -4.3804846 21.075487 -0.9649259 15.554119 18.474392 -29.268965 -9.9187155 -4.705329 -1.7183021 -14.399072 1.3107772 4.6376276 -51.85244 17.302647 -30.854261 -37.810158 -15.850223 -39.861637 -20.339354 20.952932 8.92242 31.002102 -16.777128 -24.500511 4.570163 -21.563343 -5.1840773 27.792393 37.985462 17.141563 -15.797167 51.068443 -8.6203 20.870033 -25.185717 -11.343931 -1.1620915 -6.6348524 -33.07287 -0.39326555 -5.6251817 14.582693 -7.423163 38.89747 34.93629 5.990125 27.795416 17.271494 30.901783 -16.949337 5.3726373 9.765027 -8.345026 -12.89949 7.13622 -40.122063 10.24436 44.122135 10.105825 2.5935786 10.392135 -2.1510286 11.971364 -11.891131 -0.8185436 3.253491 -32.25707 21.52954 -7.3006206 -1.918067 -25.971746 28.21405 4.384633 11.728316 -34.597607 -18.293371 -4.406464 18.577644 13.64295 -12.019364 24.171286 16.361883 45.642437 -14.298824 3.984355 16.039547 10.332952 2.8892722 -5.05131 1.2211715 19.518381 -2.5972462 12.370447 11.605663 29.351332 12.490497 -31.73606 -9.530756 -14.341973 12.946274 -2.5470176 2.0994446 9.504658 35.713 -27.119677 13.270048 -19.101454 -1.2426747 26.795855 -9.21088 -9.825858 15.10202 31.261963 28.51774 40.60512 11.653082 -40.60601 -8.01654 18.865578 -56.253178 40.93839 43.691174 -11.117917 26.347387 33.50778 -8.693806 -32.37793 33.99221 45.173386 -4.8436093 17.979593 3.1966321 57.455364 12.561513 -23.185076 -1.001629 -1.5583775 22.205982 56.259888 -52.10508 -14.474678 49.09192 -30.367794 7.577278 17.520042 7.8738217 -34.611958 7.5529923 -9.863375 18.612053 42.13861 43.705894 58.91465 -6.627353 -47.330498 6.7300897 -29.516376 -21.492609 24.177927 -7.8224173 51.915993 29.005783 -33.197605 18.582495 20.68392 40.74839 9.519835 -1.7850957 -11.892077 -1.2955693 56.484848 34.147354 -28.816607 -40.274586 -6.3470373 5.383788 -28.673119 5.4634743 20.873186 8.271104 -6.268392 -3.2129107 23.844656 24.783993 17.975386 45.867794 -2.9523814 6.466657 -3.630793 10.507449 11.516432 17.583576 10.285342 4.900991 -23.845531 -7.601675 19.616053 29.649263 15.508281 -17.710243 4.015164 1.5303941 7.381521 20.043108 -3.1795416 -8.386043 2.8242779 -22.968359 -7.679317 5.988422 -23.063946 -6.9843216 31.72929 -13.784623 -11.736454 15.044609 -15.007027 26.80885 -56.84356 -9.065915 -23.77167 9.765461 -15.534363 24.810863 1.0324302 13.727654 -11.106755 -14.992349 7.047868 0.44716612 45.30397 -2.4944906 -28.161888 -9.212581 0.2083506 -6.426959 9.14251 -13.414067 29.511078 7.6192346 3.2638547 -12.714259 -14.725751 13.081737 24.242374 4.4030848 -9.161617 12.277726 5.286835 3.3172653 18.200909 -36.136642 -20.521347 -4.0332837 -1.1471531 -22.02915 5.105763 -15.706991 22.170078 -4.5410686 7.026292 -10.838353 33.9435 -14.406535 -6.838827 -5.487765 6.1699963 3.6859994 28.238588 39.76807 -12.480075 -26.897879 23.885572 -2.1003344 -11.926279 -8.009559 -8.228524 -1.8889598 34.47383 -3.3435428 -0.6553662 -9.074372 25.188467 9.559063 33.120052 -3.7352452 40.54048 -9.560228 10.631264 -46.273594 4.51531 -3.526959 21.841578 24.125877	(KDO)-lipid IVA(5-) is (KDO)-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy group. It is the major species at pH 7.3. It is a conjugate base of a (KDO)-lipid IVA.
70678844	1.4949281 14.603203 -0.9967595 -20.5682 -7.7530007 -23.82216 -4.5255795 12.280769 2.4075024 21.896286 17.316423 -14.99557 6.083269 12.985508 12.826362 -18.997774 14.266169 -4.301952 -47.16359 -3.7992978 -6.386035 -26.593174 -19.873299 -24.550205 -18.38991 0.11991289 8.044366 42.393063 -11.313517 -20.997892 -2.6167173 -2.8363664 7.275269 12.933231 37.37831 11.306757 -3.817958 20.80723 1.2773879 0.35617006 2.1384892 -4.010355 -2.3525553 -18.277325 -22.78512 8.4003935 0.84464806 8.64925 -4.315128 25.20542 26.30266 -11.894293 28.946192 21.069727 27.9394 -8.666944 -10.552707 0.6235732 -8.6714 -17.629206 16.405466 -20.649284 4.150608 29.56579 -13.869277 9.563252 11.625133 -5.56524 20.304798 -7.6631126 12.117073 14.138366 -37.854794 9.728956 -7.5835714 -2.5979097 -31.746572 14.632011 9.645278 -8.333473 -23.44592 -6.671681 -11.805883 11.136433 8.076826 -2.0463998 12.889015 -1.924062 23.034283 -8.299674 -4.9004726 9.143137 21.857027 5.716378 -5.5027633 -3.2419786 23.49591 1.7798793 12.312223 -6.1552477 17.929039 -0.49850753 -27.960798 -10.55572 -5.70279 12.518445 -3.3656898 -5.6808996 15.649393 18.05966 -17.864695 9.440712 -23.533476 -4.320436 7.215206 -14.576151 -13.820043 10.656052 22.487303 32.70225 30.609747 5.7332935 7.0792246 7.3198147 10.567126 -53.11153 36.32715 29.435106 -13.420777 29.182806 14.617653 -1.4159138 -33.378387 28.32063 38.905083 -2.0392692 4.7106276 5.0053563 55.7379 32.45829 -21.308748 -0.8888498 -2.165165 20.289108 32.94695 -59.52354 -10.591943 25.117802 -43.613773 6.071341 -4.6460166 3.7516205 -44.406803 16.853569 9.872681 -0.062686175 29.263388 37.964287 53.03385 -18.731277 -47.739883 11.523069 -16.114225 -21.526907 12.84518 -6.0976653 26.437117 30.327953 -28.892445 6.14124 18.62526 35.426834 3.314443 6.74032 -17.303059 -9.295413 40.07361 31.077261 -12.372586 -16.332798 -8.788123 3.644071 -25.772507 -2.5235615 19.67104 3.8979723 -8.514691 -4.100391 3.970832 4.648841 6.951086 36.758884 12.906764 -4.125848 1.8029016 8.268341 18.66625 1.7888613 4.6000543 12.621554 -5.807064 -1.3819851 17.060266 25.706703 2.931014 -4.492444 4.2825136 -7.4443336 8.623458 10.377298 -13.658366 5.022537 -5.5753026 -23.667187 3.750273 0.42867512 5.3347025 -1.5596738 25.788542 -7.9506593 -3.6042504 20.75111 -17.798515 17.867485 -32.80579 4.8218613 -16.693218 7.971563 1.8188199 10.504154 2.142679 9.3141575 -8.814337 -14.278586 6.9853163 4.0422587 19.810247 -15.443386 -21.718315 -24.06863 -4.5829263 8.97757 0.08703205 -13.629545 4.2897124 10.431052 1.4436253 -5.1862454 -9.288139 17.258894 10.778361 0.6841569 -2.0329106 7.891331 9.382541 1.2625679 12.55192 -26.900198 -12.150228 -3.2905173 -8.997788 -28.22422 -7.809696 -2.4585285 6.0131 12.315802 14.118647 12.336016 19.779041 -9.249949 -10.949285 -4.6802144 13.984234 5.8515005 14.658324 29.100706 -3.1230617 -6.573848 16.257051 6.718392 -21.64814 18.080923 -15.374562 -4.418127 23.531277 -11.206458 -7.096055 -9.757305 33.056572 19.271315 25.108955 3.755973 26.13335 2.5176635 3.3655386 -26.336943 0.073816925 9.248812 13.320817 9.760978	Alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is a conjugate base of an alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol.
70333	1.0050396 3.4551964 -2.7102747 -3.04169 -0.70563823 -1.3908652 -4.3029647 2.9033515 -0.9136662 1.2098328 4.2939796 -5.3733406 1.8219098 7.913932 2.649674 -2.1190712 3.0057585 -0.3841003 -5.7245526 1.9469851 -1.3895191 -1.7698569 0.69801927 -2.624542 1.0870072 0.20854828 -0.6876751 4.845496 -1.8478905 -4.31175 0.20246434 0.92045075 1.8341342 3.2257001 -0.38346756 4.298729 0.61921936 1.553393 -0.5866864 -0.7612326 0.13674696 2.337432 2.6537182 -5.908103 -0.22480181 -1.2613977 5.615761 -2.6146352 1.8085219 3.0756485 3.3115785 -2.4154084 1.1993538 2.881913 -1.4949933 -0.5223323 -2.1726167 -4.495355 -2.330061 0.67139995 -1.2046478 0.12202044 -1.0385531 -0.24839139 -2.3737006 0.64543676 -1.155573 2.4263034 -1.5458812 1.8594615 1.6422595 1.4386126 -1.0756453 -2.1465154 -0.8042885 -1.0196985 -3.5278854 3.572088 6.635873 5.3700967 2.2434475 -1.0863003 2.0604544 0.78351265 -1.4187582 -0.042216606 0.9710804 -2.3608162 4.3362126 -3.1376598 -2.3235624 -2.4345517 -0.60599387 -0.015287109 1.290869 1.8853717 1.0420563 1.8542414 -3.2784858 0.88012934 -3.2775435 -5.9918337 -3.25537 0.09392959 3.0360081 0.46569303 -0.1239198 -4.7536693 1.8577667 0.39553413 -1.7555025 -1.0081697 -1.7773869 -2.5018463 3.6760144 -2.3282573 3.4034214 0.39399946 -0.19818546 3.4136345 1.5260736 0.31045154 -1.9402182 -1.8214347 4.8333454 -4.7573085 3.4501436 1.4018489 0.23570767 1.2691967 3.2156942 1.016459 -5.4533377 -0.3663942 3.9097633 2.58093 -0.61099946 -1.3362194 1.9622167 6.115498 -2.5393336 -1.0526928 -3.6802733 1.1835588 5.8504386 -5.649836 -1.592637 0.7098603 -4.104257 1.1575451 4.468119 -3.3239543 -9.400598 1.6582111 -0.48779997 -0.96033585 1.6998334 1.2573371 -0.92823356 -5.7957573 -0.10521552 -0.76309896 -4.0451145 -1.1812229 3.860115 -1.207603 3.8078644 3.767402 -1.3439691 -1.1745255 -0.24605778 -0.4761614 3.828821 -0.5092626 1.1934179 -2.9788334 3.3519397 2.605572 -1.4621296 1.2493464 4.7461576 0.8398757 -3.148425 -1.4261594 1.3737011 0.1855928 -5.487961 3.0535047 -1.6619617 0.8491099 2.880515 -0.7271119 -1.0697539 -1.5000652 -3.6924615 -3.4446464 -0.6051207 -2.4732473 -0.46618584 -0.23839188 1.2191458 -4.7806325 0.39526564 1.1269621 -0.7718305 1.5168575 -0.53947383 -3.2337677 4.235097 1.668162 -1.1290095 5.973542 0.9944973 2.3672779 2.1504872 0.071427226 -0.29372096 4.033406 0.10794833 -2.701082 1.0232422 -5.190011 -5.2209077 -1.7829298 -4.4820843 -0.10359131 6.021631 -2.3561833 1.4386967 -4.2243376 3.0188842 8.168448 1.7477036 -3.3689723 -1.8204896 -0.44213682 -2.1636221 0.97673225 1.8589405 -0.5530983 0.46992943 -3.9894044 -2.9404106 0.6126655 -1.6453037 -3.139852 3.100908 0.7512579 -3.492463 1.2643341 -0.56680924 4.581824 3.6631095 -2.051327 -1.760411 -0.40405577 1.5953221 -0.695919 0.7160442 -5.7179155 0.15255097 -0.8822916 -4.2456155 3.4019535 -5.5276203 0.2905086 -0.7888441 -0.5140692 -1.9415638 3.2787998 1.0699611 -1.0831857 0.40898383 4.727424 5.053979 -5.0910826 3.0643141 4.4158263 1.0487212 -0.6772459 -5.0177064 -4.7407994 -3.0113215 5.4971313 2.072562 -2.6945732 1.7356538 0.729002 3.971551 0.5855655 -0.2726486 1.1930337 3.902398 -3.5168455 0.0015014 -4.186989 0.70001984 1.5936791 -1.3707503 2.9048412	4,6,8-trimethylazulene is a member of the class of azulenes that is azulene substituted by methyl groups at positions 4, 6 and 8 respectively. It has a role as a metabolite. It derives from a hydride of an azulene.
15081535	6.7217193 5.7482386 -3.5429163 -3.6883395 -4.3994355 -5.2605667 -6.625302 0.12309101 -0.14181879 8.796733 6.115102 -9.837964 -1.3936394 12.128866 1.754549 0.5432228 8.071507 -2.8159745 -6.981773 5.261267 -9.404176 -8.325286 -9.689367 -3.2280643 -9.341677 3.4185712 1.2919266 18.152046 -2.308839 -6.8759766 1.7896155 0.8507533 -3.1685605 7.617705 12.24307 0.7494857 -2.3969522 3.5268743 -8.161102 1.9896821 -4.2250385 -0.055367053 13.134958 -0.4225013 -5.1984115 -4.6539054 4.101699 -1.3453256 -1.5906539 5.2673655 6.559079 -3.971667 5.676817 0.6470005 1.4169767 4.9610596 2.742247 4.8989305 -0.7201221 -1.907402 4.2928987 -9.66757 -2.2190845 12.796871 -3.067679 -2.4025443 3.2613528 4.3472857 2.4318254 -3.673994 -5.0653367 3.6700294 -6.4991183 -1.9398801 3.7930565 -5.2319994 -2.2617068 11.822419 5.4905405 5.4030395 -3.5900538 -0.21168849 -0.54853684 8.952999 3.4918792 -7.21677 4.146891 -5.4785028 16.118294 -6.489179 3.138772 -1.6120489 -2.9829483 1.2651567 -2.919749 6.5254035 -2.540852 2.737302 -5.2502546 -0.31036818 -0.15382892 -8.369151 -8.034502 1.0245057 5.113437 4.977302 -8.672472 -6.638929 -4.8383512 8.659597 -9.26765 1.666051 0.87123805 0.063512325 4.8254466 -5.220386 -0.75550115 -0.7735541 6.7570424 10.21697 5.10039 4.556669 -4.024326 -0.8002107 7.073685 -11.967159 10.886726 5.9839315 -4.4081454 6.7089977 7.916391 -0.104233734 -9.846722 0.9644038 7.6759033 1.3820838 4.4022956 4.9712524 9.203517 6.4597726 -7.227851 0.5823098 0.4163421 6.818907 0.72692454 -6.8874474 -6.2360315 5.175631 -5.432189 -0.25112945 -4.6345415 -4.2955775 -8.638339 4.89968 4.88668 -4.7966146 4.051343 5.0497494 6.5513697 -3.2488537 -6.285525 2.4973135 -6.6885695 -6.1629577 -10.619366 -2.2690525 6.931396 2.4274206 -4.0633974 -3.2192008 -1.9130614 5.126588 -0.12793086 2.1329947 -3.24095 -4.7413955 -0.82923627 9.334888 -5.0742736 -1.3338946 -0.8466866 6.2014804 -5.7058945 -0.71210766 6.965692 1.5014035 -2.844717 1.7443806 3.3245707 6.1403346 6.7366605 8.1545725 4.2227283 -7.7655044 1.3529884 1.6039253 6.479451 1.4164103 2.9283972 4.212754 3.4414268 0.055603117 7.0491037 9.050031 3.9914608 4.7076387 4.487251 -2.0807211 2.6688004 4.928684 0.9184377 -3.0072243 -6.431991 -6.434048 1.1118113 2.6157231 0.4811663 -3.3361244 -0.7789781 0.07291009 4.9758954 -6.239658 -4.4737234 0.00871765 -2.5564277 -8.014903 -3.6738849 1.2276951 -2.3549438 7.3454027 0.11370981 -0.9520031 4.2355695 -2.5305257 5.0357194 2.874479 4.5889874 0.884761 1.0040506 -8.44678 -7.7146983 -1.7773111 -3.2938762 1.2905188 -4.714141 0.9509706 -0.6360632 4.8266416 -3.8937068 -5.1364202 3.9823642 1.6617572 -1.0684032 2.6740913 -1.1376023 6.6228285 6.2235203 -4.0941753 0.47506422 1.9378787 -5.264828 1.7050118 -6.5595098 0.7920801 -4.4881487 -2.5409207 3.4366176 -2.0827007 6.2656183 -0.24620181 -0.6300726 -4.0589542 -4.3079066 9.068283 7.6474705 -1.8944345 0.48849875 0.4161589 -1.4002502 -8.53176 -12.88266 -2.2168012 -0.8618514 1.4900016 3.0856667 -7.3200006 -12.1055765 -0.74933076 10.53198 4.901884 5.2150054 1.1009238 12.62483 -0.35904557 -4.879783 -13.829509 1.3848023 -3.286308 0.539624 6.3754144	Lathosterone is a cholestanoid that is 5alpha-cholest-7-ene substituted at position 3 by an oxo group. It is a 3-oxo Delta(7)-steroid and a cholestanoid.
9549262	1.5154724 13.39655 3.2215447 0.9048437 2.6553133 -22.385912 1.3397332 6.7322416 13.704771 3.4688752 4.1515884 -8.480169 -7.8163347 13.145933 3.303421 -4.772487 4.3777933 -3.3032076 -25.768412 12.602129 -10.641709 -14.554065 -13.061859 -5.6018333 -11.31995 1.5937401 -0.45163873 8.252058 -1.7142289 -8.817931 -0.6513197 -1.691916 4.1032314 8.940467 18.22621 2.067142 0.38718054 9.226575 -0.2626256 -1.6293148 -10.725632 4.950256 -1.8083655 -3.5957825 -7.748025 1.6131176 3.3413856 3.9675455 -1.1477438 11.051051 13.952942 -3.664496 8.825922 3.524722 13.765317 -3.9960065 -4.112572 0.5558512 -8.309825 -3.2743073 3.811718 -5.7430506 3.044818 5.97975 -4.995861 1.3058648 3.7351723 4.6002626 2.8739479 -6.8769107 2.7563157 6.1806965 -10.89124 5.335626 -0.24119031 -3.6018734 -16.717491 11.514179 0.9842852 3.9560025 -5.4188814 -10.853772 -2.2952135 1.6803322 0.12160252 -1.4322118 13.128861 5.9123235 8.663426 -6.0412006 -1.7526609 -2.117286 2.3028708 1.6484008 -5.4340434 -1.7901622 11.323165 0.6348574 2.2173603 -2.367739 7.014566 3.2410238 -15.025671 -1.331247 6.758321 0.71503913 3.0401158 -1.1890439 3.3252103 9.375991 -10.192631 -0.5967305 0.65390766 -2.0947125 16.881704 -4.618549 -2.7179627 -0.5826988 12.321281 7.9127765 13.23036 -0.16751863 -19.540499 -3.1918712 7.904579 -19.48493 19.170568 11.191671 -5.80744 12.922418 3.5294094 3.743461 -13.962302 14.308717 24.666388 4.1327376 11.113422 -0.87392926 15.763791 15.460872 -2.4300075 -2.3111808 3.5992498 6.490421 24.920145 -6.8688974 -4.7106385 20.144049 -13.685353 1.8741642 13.091011 3.9983501 -18.37654 -0.7301182 -0.38921753 6.601376 18.0624 11.765361 16.481438 -6.8742924 -13.131634 2.2932136 -15.454808 -3.3617446 6.4426064 -8.268532 28.62033 6.759308 -12.975489 -1.8765948 8.667314 10.384121 9.953468 -6.125833 -1.8615646 -2.1280382 15.495037 8.537648 4.218257 2.8131871 -7.721226 2.1546192 -9.54505 -2.1521757 3.6462014 -5.552089 2.5406466 -6.378473 2.0178645 -4.6574764 9.98162 7.356659 3.4218755 3.1299329 -4.4375696 7.4233227 3.6397998 -2.3909862 -4.2400746 0.4523694 -4.0718417 -6.230596 7.1673007 14.010588 8.306558 4.2164955 -0.7593521 -2.5060222 5.418185 10.762952 3.4647434 -1.075525 -6.9671807 1.3036587 -4.876535 6.4772816 -1.0809946 3.9704661 7.3698316 -5.725947 -4.330461 -8.947966 -3.4524102 5.6512675 -5.8173456 -11.729428 -7.7806497 -2.2504783 3.854957 -1.9080604 0.58240813 6.239785 2.67024 2.5447412 -4.173915 -2.1621652 13.2546 -1.8122418 -9.096224 -5.6159115 0.37850744 -5.8170857 -4.856969 -3.6407514 10.195799 0.39803323 2.773671 -5.1091976 -1.4628824 -2.0761988 6.7630343 5.414768 -1.3515364 3.6615078 4.7473717 10.871443 -0.6848295 -16.045698 -6.8729663 1.8164691 -5.3781576 -4.1555862 0.512861 0.04483792 2.028456 -5.3408566 4.7257414 2.6603248 6.09168 -1.7621902 1.9121057 3.3609476 4.323002 -2.400481 17.225855 13.383127 2.139874 -9.972368 3.7189043 5.7736225 3.3323333 -8.48425 -5.3189726 -0.114032626 9.727019 -10.20817 -4.4763713 -8.011896 9.736896 1.6557946 3.8636494 -3.90878 17.402384 -5.0760045 4.730931 -11.291321 -5.3826265 -1.123549 6.038878 6.685077	UDP-alpha-D-galactose(2-) is a UDP-D-galactose(2-) in which the anomeric centre of the galactose moiety has alpha-configuration. It is an UDP-D-galactose(2-) and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-galactose.
45480590	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Alpha-D-Galp-(1->3)-beta-D-Manp is an alpha-D-Galp-(1->3)-D-Manp in which the mannopyranose moiety has beta- configuration at the anomeric centre. It has a role as an epitope.
21650627	0.5631075 0.5777707 0.88354945 -2.3067284 -2.8396175 -3.5310194 0.87091666 1.8230072 -1.1116589 1.3284848 1.1567698 -1.7031571 0.1615878 -1.4128385 -1.4952892 -2.1317627 -0.8525762 -0.5782104 -2.455645 0.9034171 -4.5353045 -2.907094 -1.5103246 -2.9834354 -1.3092296 1.0316138 1.0282646 2.3559213 -0.1779185 -2.9661107 -2.2797487 -3.6873474 0.31150082 2.2647274 1.9087847 0.66431856 -0.4251207 2.2528703 0.36911836 4.5472465 -2.2805557 -1.464054 0.5259448 -0.33932889 -2.2436671 0.9536387 0.7562047 -0.1337749 -1.9453621 0.7734064 3.8755832 0.47412992 1.6429756 2.89606 2.0099761 0.6484281 1.4814973 -0.9909703 -1.1609465 -0.3184705 0.5895886 -0.60195255 0.406742 0.3830765 -1.1300255 1.6119213 2.3961122 -0.6532673 1.8113265 -0.42546406 1.3730443 2.4836717 -2.7316082 -1.12554 -3.1353307 -0.945065 -1.2078632 -0.85559404 -0.014107481 1.2618355 -1.9993606 -3.1524186 -1.5400637 0.81023926 1.3585508 -2.0294282 -0.87442935 2.8768678 -0.005990833 1.3405514 -0.7115437 0.3966729 -1.2440563 0.731615 -2.0452454 1.7006656 0.9347956 -1.1935962 -1.1766827 -0.4847607 2.043492 -0.46814376 -1.6329063 -2.5189788 -2.2586312 -0.8265534 -0.73165876 -1.0211071 -0.37299374 1.7293282 -1.4145833 -1.0784448 -1.9052095 0.5405773 1.2251703 0.17197873 1.7458992 -0.3648648 2.0564425 1.1549727 2.1174264 -1.7153307 -1.9151969 -1.4661386 -0.57368374 -1.6078563 2.5392516 3.577393 -0.115485944 0.09948371 2.6777816 -1.4856808 -2.9941368 1.1677535 1.7904826 0.8601533 0.81080574 -1.1958357 5.003293 -0.69062406 -0.53828955 -0.1624667 -0.16044101 3.1451585 3.5740538 -2.6445234 0.05100763 2.2158198 0.40040463 0.3429537 -0.28930312 -0.10359506 -3.1597629 -1.1033155 0.8017231 0.15322995 3.279026 0.77748823 0.80752975 0.3172442 -3.248658 1.0346322 -0.22716355 -2.4141161 -0.3394299 -4.597611 2.585851 1.4301507 -2.2525604 1.4593093 -0.26636395 1.7515576 1.1918294 0.30394033 1.1225938 -1.3617545 2.2122378 1.747148 -0.043976128 -3.3832624 3.1413317 -0.16015397 -1.5050358 1.001511 0.64699626 -0.46324795 -2.7937517 1.8810972 1.3389269 2.178236 3.8753967 3.7236352 0.701736 -0.20151138 -2.9056199 0.5322555 2.0774384 1.0309826 0.11126291 -1.5338731 -3.1266072 -0.5367 2.0849547 2.9469888 -0.500943 -0.93790215 1.3564768 0.5917002 1.5732974 2.136905 -1.2346264 0.015724283 0.021025002 0.17653447 3.006006 -0.8605469 -3.070266 -1.2370448 1.2503544 1.6422899 1.0002269 0.33144808 -1.8763115 1.8121685 -3.8822024 -0.3289621 0.5652769 0.0376938 -1.9675611 0.19663934 0.4874793 1.8664646 -1.649014 -0.3871578 1.7234733 -0.30178693 2.2192912 -0.96314514 0.03358215 0.6352631 2.3973315 -0.44894218 -1.2544854 -0.54439414 1.549279 -1.5676047 0.4353942 1.7233931 -2.2896821 -0.5150477 2.978324 1.4014953 0.046227634 1.7474897 -1.1781018 0.6437577 2.5612752 -2.1463747 1.0934943 -1.1258849 1.2364682 -1.6291134 1.0659932 -0.758459 -0.79189974 1.2919444 -0.010878845 -0.18674295 2.5744412 -1.6898476 -0.9165937 0.59887236 3.3490322 4.2872143 3.1889093 -0.71853054 1.6746349 -0.6883809 -2.5163746 -1.6794796 -2.1145377 -0.89447224 -2.2717445 -1.068555 2.380387 -0.6255283 0.32382208 -0.78977585 0.5847266 -0.63363206 5.492609 0.7280307 2.1249104 -2.8845432 -0.35815564 -2.7167685 -0.66856027 0.64955366 3.4052396 0.8056649	Bromosuccinate is a dicarboxylic acid dianion obtained by deprotonation of the two carboxy goups of bromosuccinic acid. It derives from a succinate(2-). It is a conjugate base of a bromosuccinic acid.
5459883	2.7176957 3.0521736 1.9353083 -5.9968066 0.34514174 -4.4549513 -1.3694266 5.5093093 -5.117987 3.5391154 4.4963737 -7.274371 1.2707845 -4.5359173 -2.4406116 -4.6400723 -1.9601115 4.4124737 -6.5275526 -0.8395048 -5.077931 -4.560132 -0.32800567 -11.398155 -1.979215 6.933967 1.4621212 6.6357765 -5.2496557 -5.1835623 -0.6550407 -5.339443 -0.0021449234 4.8886137 4.575655 5.020341 -4.3736644 11.703715 -1.2741177 9.0175495 -2.9601057 -6.9367366 0.39714518 -1.2250781 -8.29674 0.5470134 -2.235477 2.4279444 -1.615749 4.4470515 7.119634 3.048962 4.760298 5.6739197 4.662875 -5.325922 1.8976586 -2.3314493 0.8305551 -1.7941266 -1.045717 -8.680897 0.3657032 9.157095 4.3249884 1.2646574 -0.22206539 -1.0030578 3.0237741 -1.6327035 0.6616846 -0.95315456 -4.838811 3.9568067 -2.2269166 -0.9926959 -1.1900104 3.0177774 0.4960672 0.8498101 -6.218281 -3.6302512 0.020344228 5.3985877 2.5489032 -0.77260745 2.0504968 3.2981052 8.062772 -3.9393563 2.211461 6.505231 4.2935176 0.34181404 -0.036228225 -0.52940816 2.2807677 -1.1488178 3.1123333 5.492075 4.8091955 3.2171555 -4.358421 -1.1355306 -7.894505 3.7834523 1.0508064 0.4988865 3.1890647 8.12609 -3.1074572 4.8049245 -6.8897724 -0.7368546 1.7849075 -0.31857035 0.6546099 3.0618086 5.086584 7.5061755 9.055719 2.1004107 -6.0612493 -1.3516693 2.161852 -10.868082 6.010647 8.713146 1.9826458 4.604068 9.833667 -5.821957 -4.3117385 3.6967542 5.315385 -1.269017 4.422308 2.2953434 11.874561 -0.84961665 -4.9138017 1.0513998 -0.4077078 5.2045894 9.7424755 -12.806261 -4.1049557 8.93116 -4.9185314 1.6631966 2.294166 0.03311666 -5.6905313 1.1781448 -3.9338222 3.3155298 6.407135 7.9797263 11.525353 -0.07884942 -9.4141 2.5074992 -4.568988 -6.7539153 6.1116695 -0.9396266 5.348331 8.292661 -4.8266997 5.9982853 3.028656 7.1909876 -0.76005465 1.0343875 -1.516421 -0.8133585 11.011506 5.2355742 -9.279901 -11.821784 2.6031559 0.85248584 -4.5592427 1.3962381 5.5027137 3.0439894 -3.5107906 1.2787255 4.3125696 7.4956713 2.9331343 11.074962 -1.8038343 -0.40818438 -2.4725943 1.4708978 1.2870209 6.039594 4.189362 0.6449798 -7.725148 -1.5995829 2.8223886 4.1953607 0.45288956 -7.148131 2.0593567 0.8874903 1.154913 1.7337868 -3.3710425 -0.63792413 4.953038 -7.245247 2.2289946 -1.7324034 -7.5829062 -2.510816 7.3624835 -2.5196347 -2.1853726 5.6516275 -5.5567546 4.1695805 -15.7060795 2.0887926 -3.1356454 0.45295694 -6.2071915 5.961348 -0.11612069 2.2841773 -5.799347 -4.128289 0.90743506 0.591699 9.449411 -0.5381206 -3.0373087 1.3159183 0.23516849 -2.6357987 2.1164136 -1.9561695 2.6839137 0.9833747 2.6916678 -1.1865343 -3.7880101 5.4866514 5.727803 -0.38422024 -1.8958964 2.2090335 0.37099087 -1.8336004 5.349694 -6.2899413 -4.97754 -4.7608843 1.465832 -6.0991836 -0.63325053 -4.277219 3.6369705 0.33399922 0.30199027 -5.595333 6.628534 -3.198904 -4.9127545 -2.3604243 2.9438293 3.8812668 0.30642647 7.357649 -2.9734507 -3.873279 4.3812833 -3.750074 -4.8724494 -0.72010446 -2.4824207 -3.336565 6.595032 2.928947 1.919764 -0.09903583 4.5811524 4.379533 9.065344 2.2973752 4.511522 -0.17654386 2.7872741 -6.3667665 5.0049276 -0.57305914 4.9781065 4.717746	2-oxooctadecanoate is a 2-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 2-oxooctadecanoic acid (stearic acid). The major species at pH 7.3. It derives from an octadecanoate. It is a conjugate base of a 2-oxooctadecanoic acid.
9543218	8.176735 22.048092 1.8589792 -6.8642406 4.7366095 -24.5377 -5.810937 14.587864 6.636496 16.418795 13.783215 -13.111652 -0.55512184 14.100207 7.1674523 -6.557664 12.028855 -3.273602 -31.980268 17.380123 -20.751284 -19.711746 -24.461699 -16.093079 -18.171646 5.1289525 5.0983615 21.105284 -6.171936 -14.074435 -0.29528353 1.8590002 3.7475863 15.757696 21.023483 5.9916806 4.9305687 18.336895 -0.64229214 2.501578 -13.87908 4.4577236 0.5618187 -5.684837 -16.1147 -1.8409966 8.914829 -2.384029 -3.801631 10.449922 21.87392 -3.741569 12.589736 9.65487 19.217775 -2.0310764 2.271784 1.1873916 -8.256312 -12.032122 6.2985787 -11.2957 9.515223 17.704325 -7.430414 0.32120568 5.1855273 2.2152412 5.8821816 4.8686543 1.198895 10.852323 -21.503973 7.2371144 0.8050196 0.3170705 -20.105581 10.177872 7.3868685 7.551814 -10.596072 -10.17518 -0.49239346 10.47913 3.637574 -5.522356 12.981277 4.2528524 19.271395 -11.017371 -4.9082828 -2.0595257 5.736472 7.069782 -7.6659207 -0.33160815 14.021151 -4.679292 3.0981383 1.0985801 10.915861 4.547132 -14.946825 -2.3735883 2.344699 -3.251127 -2.147526 -3.0447502 5.4901314 22.745716 -18.253874 -4.894914 -9.841316 -0.3120479 14.809001 -6.1512103 -1.9497929 0.8082301 14.572586 14.454894 15.298574 -1.2974128 -24.447544 -1.4082906 12.27587 -22.832993 30.415974 14.079436 -5.6137867 22.153727 13.396481 3.6664648 -22.44855 21.019825 30.027988 1.8673713 7.8556547 1.6433524 28.697239 19.514057 -2.8263 -6.1793256 4.4228306 18.847328 25.981232 -23.818834 -6.7589417 25.96979 -25.850796 5.583787 14.093072 -0.55230594 -24.238552 5.0088687 -4.8989673 3.89471 21.179237 21.909372 23.196405 -13.349381 -15.42054 0.9681644 -23.85584 -10.811082 3.7839518 -13.052182 30.218204 10.896129 -16.329987 -3.8933647 4.731571 9.352983 13.752713 -5.53266 1.567308 -7.0178523 21.747631 11.327558 0.29910386 -0.38111788 3.0455058 -1.1278868 -6.8804035 -2.9780097 17.12388 -0.16467266 -4.300754 -4.76775 1.8515465 -2.430395 18.115046 11.122564 6.184528 -6.0993075 -6.0873194 7.698511 4.684193 -4.9117527 -2.5040512 -0.95540327 -6.528305 -12.586647 14.046687 18.395277 2.112643 5.1670403 3.888693 -4.342186 12.5757065 16.347363 5.388089 5.5820003 -2.4259613 3.8875299 2.2361577 13.663275 -5.5162177 6.938759 11.45654 -1.1813334 -1.1033523 -8.580977 -8.83722 8.47467 -15.090761 -11.845595 -5.635985 2.931297 1.9237139 -2.0383582 -1.4822979 11.475282 -3.6553218 -7.3416305 0.62598455 4.509529 16.381771 -3.528003 -2.0265024 -7.762778 5.4034724 -0.3281098 -3.089116 -5.3171587 8.761233 -3.5279782 1.7997408 -6.966402 -3.450633 -3.9892764 13.832195 10.1677065 6.0301566 0.73744655 -2.9159741 10.800762 6.2649946 -22.590014 -2.3932745 -1.989281 -7.217456 -8.658308 -7.194343 -3.7175624 0.67554605 -5.467213 9.156263 3.97008 8.806668 -5.8843136 -1.3321712 7.2699466 11.8705015 0.31771988 22.718664 0.106370635 -3.375103 -12.944743 -2.3757925 0.94720066 -2.464649 -7.323961 -8.423279 1.1895655 10.329876 -15.734893 -3.315601 -6.400626 9.994654 -5.150504 13.997546 -5.767636 17.853586 -4.154822 0.4343288 -20.647093 -1.6252934 7.210439 5.782247 8.834799	Perillyl-coenzyme A is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of perillic acid. It has a role as a mouse metabolite. It derives from a perillic acid.
3033836	2.7322998 2.3331397 1.6817427 -6.171347 1.3932673 -3.6448123 -1.9914272 5.32918 -4.9427347 2.8988993 4.3790627 -7.022695 0.9020198 -3.5759094 -2.5111163 -4.4772286 -1.9899845 4.3314543 -6.3834357 -1.2261728 -5.2962565 -3.344949 -0.1385838 -11.415835 -1.3433979 7.1758485 0.72466034 6.442325 -4.7219105 -4.780179 -0.101418406 -5.230331 -0.16367595 5.144499 4.8518896 4.4776826 -4.4374137 12.3226595 -1.8388305 7.725498 -2.6631792 -8.212914 0.26816463 -1.3599133 -8.298058 0.15034547 -2.4867816 2.2696106 -0.7219165 4.8186793 6.1972194 3.0110312 5.1435056 5.705133 3.8859596 -5.9073453 2.167834 -2.3688605 0.51768255 -2.0254896 -1.3861761 -8.891892 0.3350929 9.931277 5.7056384 0.3247142 -0.9549857 -1.4918498 2.9368846 -2.17453 -0.0042697787 -1.9087055 -3.8908226 4.232423 -2.443686 -0.18029916 -0.11939508 3.827065 0.42150465 0.59324974 -5.4234295 -2.7734983 0.06858487 5.4462504 1.8282185 -0.11601906 2.2417324 3.2821112 8.412898 -4.3895984 1.9522743 6.877225 4.161592 -0.9586775 0.28099748 -0.7970901 1.3910826 -0.30829704 4.5048876 6.3827205 4.560609 3.6315756 -4.0725465 -0.5848509 -8.37172 4.9020076 1.9295231 0.7833797 3.3022115 7.5093265 -3.7537713 5.5881453 -6.654648 -1.2119795 1.2587166 -0.7841454 0.23479271 2.4406512 5.0971456 7.7439995 10.25157 2.69835 -6.1956587 -1.0403473 2.3346825 -11.374138 5.07413 8.203199 2.0491502 4.4322777 9.75891 -6.711626 -3.2218513 3.0804243 5.0083075 -1.5931644 4.7717004 2.2517986 11.533845 -1.0929824 -5.6848 1.336132 0.17153367 4.684045 9.11321 -12.204995 -4.2924085 8.954111 -5.859816 1.6254742 2.543258 0.057658654 -5.700671 1.7553995 -4.7576413 2.9447522 5.3723707 8.303472 11.641719 0.0693017 -8.770378 2.214415 -4.8343887 -6.6464033 6.4234185 0.03773392 4.1895623 8.091064 -4.053415 6.5159173 3.3482177 6.975303 -1.339579 1.12634 -1.8062582 -0.8344439 10.754494 4.128009 -9.733471 -11.471491 2.1390994 1.3772655 -3.7533567 1.535019 6.1045265 3.4293618 -2.441381 1.0664626 4.297655 8.332477 2.5854921 10.945624 -3.121548 -0.060141236 -2.1200027 1.2703332 0.5706342 6.3383617 4.457313 0.7555947 -6.8872986 -1.0651385 3.008022 3.867833 0.7135349 -7.150434 1.174616 0.8234192 0.1035097 1.0041547 -4.257503 -0.9946761 4.584617 -7.9744253 1.3091754 -1.8898112 -7.180331 -2.401064 6.758202 -2.6237798 -2.788737 4.639312 -4.8927507 4.2023315 -15.4422455 1.5445302 -3.2149496 -0.05209586 -6.35655 5.853653 -0.75071156 1.4450377 -5.421135 -3.8510087 0.86139804 0.7644612 9.869497 0.05721952 -2.7416954 1.9483242 -0.121435225 -2.9196174 2.484487 -2.0444958 2.9677706 2.3612666 3.0059042 -1.348228 -3.6422617 5.6909375 5.503747 -1.0980693 -1.7418575 1.9653949 0.91145825 -2.186169 5.295051 -6.2656617 -5.904464 -4.7191133 1.8215909 -5.04071 -0.17457768 -3.7914782 4.319378 0.3500964 -0.0604558 -6.5120397 6.7457237 -2.5509048 -5.084257 -3.0878072 3.0555246 3.3937254 -0.13129196 8.361551 -2.733202 -3.502483 5.0521154 -4.1089134 -4.9340463 -1.378323 -2.8630905 -3.28302 7.2737784 3.2843685 1.8960621 -0.65294755 5.0883927 4.4147954 8.614566 2.7876964 4.7709265 0.079724975 2.6212676 -6.519575 4.844559 -0.4282074 4.5731516 4.7298574	Octadecanoate is a fatty acid anion 18:0 that is the conjugate base of octadecanoic acid (stearic acid). Stearates have a variety of uses in the pharmaceutical industry. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 18:0 and a 2-saturated fatty acid anion. It is a conjugate base of an octadecanoic acid.
70923	-0.8428025 2.22168 -1.0757844 -2.9490182 0.4921573 -3.6508322 -0.14124916 3.296302 -2.9320354 1.8416018 3.0681145 -4.601791 0.47130057 -1.0026597 -1.0121483 -2.0932655 -0.24193999 -0.132651 -5.8417635 2.1485372 -3.71664 -3.7870512 -1.8569655 -4.545757 -1.7303246 2.3423774 1.4668157 1.9925401 -2.054533 -3.6490223 -0.07632121 -1.566585 1.0140122 3.5827305 3.5090995 4.1973724 -1.0304916 3.9914708 0.20380148 4.3834424 -1.6953503 -2.1277447 -0.8381324 -0.28047228 -4.5927973 1.2221532 -0.11253166 0.8486191 -1.8554689 3.1815119 2.8758855 1.2670574 1.1807774 1.5140251 2.4165425 -0.6867485 0.21679938 0.32663274 -0.13473234 -1.4170164 -0.40001428 -2.5407958 3.2203228 4.271296 -2.0689983 2.7616873 1.6877201 1.8500006 0.2883505 -0.69851947 1.281657 1.771429 -3.1850212 0.9854023 -2.1009328 -0.010469943 -1.6732725 1.5179467 0.57756937 3.2290275 -4.7109513 -2.4189467 -0.1291162 2.9709918 1.8557322 -2.0335445 -0.71879184 1.3695906 3.2407188 -0.6831125 -0.768804 1.6391222 0.69685596 2.1802125 -0.5251081 -0.0660297 0.30660474 -1.3483474 -0.7397949 1.4364591 2.4321668 1.6043564 -2.063178 -1.4997894 -1.6402516 -0.30654562 -0.6029303 0.6408906 0.50497514 1.7298862 -2.908196 -0.63187015 -3.8279357 -0.47783414 0.29070902 -1.4833139 0.9709804 2.5072534 1.639113 4.081383 2.4671464 0.9014044 -3.1583457 -1.0729619 0.8446623 -3.8494217 4.4935966 3.5973632 -1.4741983 0.30526614 4.7754107 -0.3333598 -2.49239 2.7899706 2.7991297 -1.1004745 -0.316588 -0.54841393 6.7637715 0.1854963 -0.39659822 -0.073968604 0.8843937 3.5114357 5.0299673 -5.3440423 -2.5692306 4.568154 -3.442099 0.34798077 2.0549505 -0.70581 -2.9126432 1.5808133 -0.71795785 1.0179979 4.3793144 2.386887 3.874336 -1.2913615 -4.1494856 0.877352 -1.6147618 -2.4405396 2.6110983 -2.1578054 4.490586 3.3686168 -2.177104 -0.095164776 -0.37003183 3.0123038 0.89988846 -0.25616044 -0.3947897 -1.1793691 6.632943 2.553709 -4.7582316 -5.967532 2.1841562 -1.6875069 -3.1893501 0.5581211 3.3269002 2.0264666 -1.2945471 -1.3204049 2.4762638 1.6081263 3.3405173 4.0427995 0.9380547 -1.6002108 -1.4985547 1.5512034 1.1200525 1.5481873 1.6329745 -0.6833772 -4.049596 -1.463918 1.5228094 2.1787689 0.099948786 -1.5246577 1.6852827 0.7446646 2.2039866 1.2370319 -0.16992328 0.83452225 1.1283926 -2.1947248 1.2837341 -0.038095117 -2.289566 -0.5436665 3.0452678 -0.92823505 -1.5179013 3.0762224 -3.0165641 2.438163 -5.672543 0.8725289 -3.1713529 0.87235415 -3.2138717 3.0711455 -1.178986 1.8946466 -3.1752925 -1.6191372 0.690702 0.31576902 2.644438 -1.0314012 -1.026516 -0.628876 -0.073619716 -0.18151565 0.7684328 -0.60179925 1.1036297 -0.5188318 -0.6788158 -1.2432843 -2.360868 2.0827878 3.7042975 1.0292839 -0.052444443 2.1270032 -1.1713785 -0.71661735 3.7695549 -3.8664718 0.1552751 -0.0129381865 -0.09496236 -3.2417903 -0.85818404 -1.8589706 1.1878257 0.28666908 3.8034358 0.5779376 3.7939856 -1.104065 -2.0660422 -0.5371307 1.829242 1.5998293 1.8741577 1.1767635 -0.44680205 -0.33228898 1.2394054 -1.2987124 -4.199865 -0.89383334 -0.62506366 0.5012788 4.180396 -0.73988986 0.83129436 0.505285 2.6802835 0.93306094 4.566091 -1.467354 2.1192331 -0.78486866 -0.7613646 -3.1803794 1.0052377 0.58253986 2.450002 1.8414001	N(6)-formyl-L-lysine is a non-proteinogenic L-alpha-amino acid that is the N(6)-formyl derivative of L-lysine. It is a non-proteinogenic L-alpha-amino acid, a member of formamides and a N(6)-acyl-L-lysine.
86583346	0.6203965 10.808819 -5.964514 -4.841569 -11.286086 -15.8004 -10.810609 -0.45125926 4.5659637 11.030265 7.303457 -8.851986 -1.4365048 21.85063 7.2579665 -1.1583116 11.108045 -5.2429686 -27.147943 14.155342 -9.656925 -21.388638 -10.510167 -5.242586 -11.38365 3.1579688 1.3759745 20.620964 -1.8508109 -13.94035 3.4919744 -7.0032496 -2.1816342 12.801828 19.878326 4.9012628 -1.3071706 10.91536 -6.3187985 1.2994399 -5.855371 10.825371 6.9163494 -8.618093 -1.3736525 -10.798988 2.3290653 -2.601055 0.35845417 15.486851 14.0866585 -7.6800137 8.754306 0.004522294 9.833992 5.3619843 -3.8719063 5.533563 -4.1085343 0.091565266 5.5646944 -9.036078 -2.3806663 16.297466 -7.6243677 -0.70132893 6.331912 13.758001 2.1288948 -7.431747 0.0066784024 7.651757 -16.897076 -1.4499502 0.77003694 -5.966349 -16.022533 15.82821 7.6888065 16.462864 -10.314285 -2.2049768 4.471725 10.467774 4.6795716 -11.11486 3.6685998 -7.2137547 19.176765 -8.098236 -4.861714 -0.2741155 2.034754 4.041875 -4.5309234 7.1084137 3.286754 4.826006 -4.3120728 -4.9750195 5.9010506 -13.741064 -13.223845 -1.9269484 10.57868 3.265581 -2.2160728 -9.395157 -3.725543 4.720409 -7.0297008 -1.3470558 -6.8951073 -5.5474687 15.145078 -7.1349936 0.58367366 6.2151275 9.466381 8.457938 6.692606 2.0216932 -5.254134 -3.5630777 9.9396515 -22.59233 21.336353 8.734551 -11.131871 10.825726 9.5452585 4.751467 -19.684067 10.241928 20.928888 4.1997294 3.156091 2.6783571 16.35715 17.476818 -4.268131 -1.768601 -8.234932 3.2688403 13.534806 -15.652295 -7.5049753 10.102075 -11.034761 -0.19261965 0.71710736 -3.2637851 -21.699715 8.049132 3.0587857 -1.1126747 12.972771 8.589951 11.071855 -11.658607 -13.941811 4.0497503 -4.499369 -5.3286386 3.2707071 -1.7239821 20.995337 12.1361885 -14.701542 -2.7629128 4.494778 15.484785 4.400924 4.82028 -5.2702127 -3.7953577 8.652089 14.994225 -2.8542068 -2.0160174 -0.9896008 1.118857 -14.56635 -2.6562486 3.1961339 -6.571719 -13.268346 5.758716 3.7315967 4.3061295 9.10843 7.637912 3.1859508 0.15691966 5.3613877 -0.6055661 9.362996 -2.4940615 4.906199 5.39272 0.37532905 -3.5802937 5.2621093 15.2505045 2.7267597 2.5707624 3.9469721 -6.2995553 8.306863 5.0300655 4.856405 0.7470329 -0.94786173 -5.753166 -1.6535913 5.2716813 -1.0718791 1.8283769 2.0137408 -6.4311767 0.45667782 -6.0270743 -5.514949 6.6177015 -10.596424 -6.3144035 -5.601327 4.1044693 0.97618735 2.6752744 7.5859556 10.263693 5.981079 -7.011944 2.3235912 -2.8434987 5.515536 -1.814784 -10.645898 -11.919096 -7.042906 -1.6516565 -5.849825 0.7467038 2.4374862 -3.7043574 -0.13756296 -2.3139386 -7.5224943 -11.623736 7.16479 6.617881 -2.4969237 8.422964 4.1784606 4.0590687 7.2748675 -6.781984 -0.20668176 2.5306604 -9.480405 -1.2064197 -9.891633 -3.1331244 -7.937748 0.85755426 7.1476793 -2.0292242 3.2279348 0.10353048 1.6895802 -6.089114 -2.9533005 4.948991 8.728689 -2.3436573 2.073814 3.294528 2.8503096 -0.32888287 -15.736495 -0.171951 -1.5492456 12.3418 7.12384 -8.67702 -9.454721 -0.21955729 9.736021 6.4670525 0.39394802 -5.547731 19.299372 -7.7658176 -5.851232 -20.19519 1.4670666 -4.9088836 -0.41896045 10.867504	Hygrolidin is a macrolide consisting resulting from the formal lactonisation of the carboxy group of (2E,4E,6R,7S,8S,10E,12E,14S,15R,16S,17R,18S)-18-[(2R,4R,5S,6R)-4-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2-hydroxy-5,6-dimethyltetrahydro-2H-pyran-2-yl]-7,15,17-trihydroxy-14-methoxy-2,4,6,8,10,16-hexamethylnonadeca-2,4,10,12-tetraenoic acid with the hydroxy group at position 15. It is active against SV40 tumour cells, and inhibits the growth of solid tumour-derived cell lines such as DLD-1 human colon cancer cells with increased cells in G1 and S phases. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a macrolide, a cyclic hemiketal, a member of oxanes, a secondary alcohol, an enoate ester, an alpha,beta-unsaturated monocarboxylic acid and an ether.
10583108	-0.19265464 3.764984 -0.4107595 -0.09715733 -1.0927937 -6.0383687 -0.30124533 -0.55371803 3.7993934 1.6248366 -0.76514274 -1.3901502 -3.0641472 4.794388 0.56604064 1.0918692 3.6916933 -1.8342862 -8.348691 3.6538224 -2.2105196 -6.3162794 -2.4108841 -1.3375553 -3.101065 1.0078199 1.0135025 3.3645802 1.1918089 -1.264133 0.30550936 -0.62450296 2.261166 3.7304473 6.0806007 0.85434556 -0.9593518 1.885808 -0.7088721 0.12002802 -4.049957 0.64357245 1.1140178 0.34166223 -1.2733393 0.3465398 1.0407705 1.2141664 -1.066746 5.904843 2.7053466 -1.0750059 3.334243 -0.26427454 3.4292848 1.5469973 -1.1428686 2.594285 -0.99146533 -0.44057414 1.8520361 -2.330481 -0.27753535 2.0861027 -2.159556 -0.90712374 1.0522302 3.5889773 -1.2839936 -3.599262 0.43682325 2.4914858 -2.2496073 0.38343826 1.5874202 -2.406321 -4.478254 4.743907 1.0594004 1.1533458 -2.194539 -3.7433493 -0.8516492 1.0788038 1.1111947 -1.1146983 2.5557694 -0.56385875 3.101102 -2.4734974 0.2706786 -1.11521 -0.2777946 0.80040103 -0.872516 -0.060072064 2.1416335 1.4048097 -1.0384616 -2.3250887 2.0098214 -1.2461381 -5.0143785 -0.99677074 5.243671 0.8444437 -1.2819306 1.1365061 -0.20492424 1.2123444 -3.4862857 -0.061424434 2.298045 -0.73217726 5.043395 -3.6428182 -0.8018722 1.5719869 3.6080883 2.512623 2.9338493 -0.23277815 -4.200354 -2.5121474 1.9010689 -5.293361 4.7298374 3.0350358 -4.7856402 2.947454 0.3471601 2.4366505 -4.3037615 2.954851 8.062198 2.0220973 3.042254 -0.6465169 4.1703954 5.670269 -1.508939 0.12702893 0.4173348 1.342521 5.638193 -1.0273764 -3.4025106 4.3009014 -3.4885144 0.7552106 3.632075 0.75087696 -4.5669947 0.8242691 -0.28403127 0.81855416 6.786558 1.5323727 4.7933164 -2.941325 -5.6155844 1.3558197 -2.9199152 -0.45250058 -0.20333758 -1.7855737 8.687341 1.8189273 -3.584613 -1.3736409 1.6222317 3.8462737 2.6951804 -0.68285996 -0.27419135 0.37003827 2.7449276 3.6085742 -0.458165 2.1780822 -2.2567735 -0.2749747 -4.5902734 0.37206152 0.6693879 -2.1425571 1.4351172 -2.3358898 0.62856936 -0.3189878 2.4529824 2.7393901 2.0751193 0.8847828 -0.24584758 3.360181 1.7931358 0.60918975 -0.0069462657 0.6745834 0.93069553 -1.3405834 2.1504374 3.4272168 1.9443036 1.6813372 -0.124950655 -0.34413913 1.0619918 2.6951323 2.1115136 0.7736363 -1.9316204 -0.65196764 -0.8791833 2.2420306 -0.8326671 -0.42954627 0.56017894 -2.4422588 -0.019044802 -1.6518148 -0.4834693 3.2915587 -0.3468493 -3.793274 -2.6020775 0.30524206 0.84918004 -1.4846394 1.4510682 0.25856528 1.8219103 1.6120255 -1.7369047 0.043957055 3.351826 -0.11208467 -2.4027956 -2.430363 -2.646088 -1.6385357 -2.3622878 0.77195454 2.7175913 0.38925022 -0.07481977 -0.48688096 -0.22090441 -2.024735 2.0348325 1.2061273 -2.8828635 2.6425107 2.1651 2.422781 1.7391845 -4.041915 -1.5740563 1.7529534 -2.8046546 -1.5976658 -0.39417848 0.77015567 -0.80007434 -1.1963413 2.9617527 0.1832897 2.390858 0.2195333 0.6794591 0.6158238 -0.59715974 1.3783152 4.408188 4.043672 0.0881969 -2.0779567 1.4199293 0.6055503 -1.3349793 -1.8927773 0.28648394 0.59780663 2.863237 -3.890234 -2.5123637 -1.9795314 4.0046043 2.1204364 -0.24329397 -2.8776157 6.969194 -0.27102843 -0.14465924 -5.6577606 1.3267397 -2.077001 2.7341526 1.7741108	2-deoxy-scyllo-inosose is a tetrahydroxycyclohexanone that is cyclohexanone having four hydroxy groups located at positions 2, 3, 4 and 5 (the 2S,3R,4S,5R-diastereomer). It derives from a scyllo-inositol.
52931123	4.625061 9.15076 4.5195055 -14.9024 2.3809652 -9.242851 -6.513841 9.45182 -12.028782 7.377488 12.477878 -13.891995 3.0753407 -4.882812 -1.9206712 -7.240186 -0.95779455 10.634348 -18.382113 -0.5304443 -9.402274 -6.9017134 0.13807753 -23.32793 -5.3599043 14.241971 2.772851 15.944006 -10.487562 -10.226085 3.048222 -9.986536 -2.5045588 10.690971 15.012542 11.812852 -8.51437 23.873432 -4.56347 12.763997 -2.4407847 -18.08075 -1.3817426 -3.3803859 -17.676771 0.8844641 -4.662389 6.7157907 -2.506976 12.332519 12.864961 8.02703 11.948517 9.862524 8.046238 -13.344272 2.662128 -0.16616426 1.5871072 -7.400254 -2.6178396 -19.590132 2.908411 22.79156 10.718475 1.2836629 -0.007107675 -2.5482602 5.764816 -6.221829 0.3299576 -3.2777288 -8.516501 9.37562 -4.4365563 2.2855206 -2.8543513 11.1587305 3.2804725 2.6835413 -13.228705 -2.2301655 2.0975597 14.677726 4.0022106 -1.2387936 5.051567 4.493244 22.783136 -11.344818 5.292906 10.656963 10.937354 -3.0135705 1.4120138 -1.1594471 1.2233517 1.3031716 8.255138 13.537234 9.877072 8.198031 -9.620243 -1.7824157 -14.200869 9.25243 1.4779918 4.7047114 7.5982366 15.692098 -10.142874 8.709223 -16.043352 -4.743072 2.0821474 -2.100629 -6.4255924 9.205342 11.495398 18.65525 22.168886 7.027928 -9.450267 0.29476014 9.53759 -28.437487 13.573565 21.42647 -0.26427463 12.609651 20.919168 -12.2621565 -7.135361 7.5463724 13.19646 -6.936347 7.446592 3.6329129 24.79702 -0.37517 -11.503233 2.360857 3.4224803 9.914704 19.822525 -28.555613 -9.390497 19.725473 -16.529156 1.212822 4.347879 -1.4181364 -13.640457 6.4634066 -9.248074 5.521682 8.720419 18.738865 27.341927 -2.4972365 -18.71043 5.455307 -9.379612 -13.717624 15.102156 3.0106485 10.078365 16.592705 -8.200215 13.4482565 6.0680776 17.134533 -2.7787063 1.4833872 -5.2770104 -0.5063799 25.675266 10.369439 -22.694237 -23.61655 1.4862813 3.2524679 -9.36506 3.3521266 13.859437 8.7872925 -3.7303665 -0.36562645 10.264849 16.715769 4.504188 23.352455 -5.238968 -2.4503398 0.5573821 4.266563 3.309209 11.985013 10.611695 3.0161464 -9.228379 -1.0539372 6.346943 5.2210093 4.105155 -13.987108 0.82593226 -1.0792112 1.7091104 -0.2462166 -7.198716 -0.32655096 10.3950405 -17.35684 1.0581131 -1.8564196 -10.974205 -4.651202 15.2916155 -7.5982356 -6.245954 12.7699 -8.8680105 9.091273 -32.495827 5.156269 -10.724797 0.22279167 -11.963476 14.575034 0.7024676 2.6714535 -9.08336 -8.173245 2.5794654 -0.66397387 19.274841 0.088407904 -9.89846 -0.50016207 -2.5482824 -6.4016895 6.604492 -5.4108367 6.913939 8.383369 2.3966708 -5.164458 -8.284976 16.950603 12.177681 -1.0010675 -1.532573 5.2282934 4.1001763 -8.326007 13.267752 -12.130977 -13.409757 -8.131298 4.0557475 -10.731278 -2.867767 -7.6020117 9.81759 0.5693935 4.152145 -10.333511 15.379856 -6.5913086 -9.484163 -7.4598985 0.4919879 3.9627821 1.1828575 22.006136 -6.8813553 -5.3499646 14.045099 -7.9968643 -10.573549 1.488987 -5.1930656 -2.1465993 17.362953 9.08022 1.8066956 -1.8993226 13.328485 12.294748 14.673541 4.2786565 11.352488 -1.6633781 6.4287534 -11.694779 9.142147 0.41868418 7.118528 7.8789277	N-docosanoyl-(4E,14Z)-sphinga-4,14-dienine is a ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It derives from a docosanoic acid.
16019980	3.8192894 9.694072 2.9019804 -7.2119646 -1.9434974 -6.502907 -6.7816052 2.332605 -9.1011305 7.5688047 12.963055 -6.627351 3.7254558 0.016047234 0.84706444 -3.3138156 4.8542295 6.5840616 -13.321221 2.2719374 -1.9282553 -1.9889162 0.8613261 -10.516279 -5.3950224 4.9473424 2.028938 11.6713295 -5.6778827 -6.864808 0.9087139 -6.833175 -5.190387 4.8953266 13.900977 8.052357 -1.2269409 11.532711 -0.8469766 5.859414 1.1945803 -9.381202 -2.61751 -3.1072369 -9.237308 2.8608267 -0.8130699 3.9111953 -3.0543303 6.869384 9.297557 6.4119267 8.138675 5.9979877 3.4982767 -6.5296288 -0.17053401 1.4838824 -0.1315405 -5.052811 0.057358064 -11.564854 0.5576993 14.172778 3.614317 1.2702006 2.981887 -1.4757745 5.6503153 -7.9865694 3.415563 -1.2431608 -5.2905707 2.9208562 -2.344523 3.4643369 -4.0516443 10.040852 4.849435 3.3735278 -5.778706 0.515443 2.834477 11.101415 2.990375 -1.191035 0.8836168 2.1275246 13.993826 -9.189075 2.5092022 3.1753879 7.889614 -2.7602007 -1.4745983 -0.45515764 0.23373264 0.94514686 3.2431457 4.633561 5.414298 1.8253947 -6.4828987 -2.2573192 -8.812012 5.4235773 -0.93186253 1.8707784 4.487531 8.145537 -5.0755796 0.9310931 -12.062633 -5.0981784 -0.09606531 2.0419366 -8.834327 8.343306 7.427523 9.59072 14.811269 1.4744848 1.2715778 0.10266645 9.111277 -19.802643 9.993828 15.16666 -4.657026 11.583367 11.270349 -7.477556 -5.401628 4.255309 10.366966 -4.067201 2.8919635 1.0797718 14.27683 4.650806 -5.3714886 -0.06544395 2.302534 5.086414 11.608545 -18.02172 -4.1103916 11.708642 -9.524321 0.12343974 0.2850892 -1.1384921 -11.379201 2.8961139 -3.065607 2.7713077 2.7008195 10.917256 17.254097 -3.9273539 -13.009374 5.21718 -2.6109324 -6.514002 10.546416 1.1667317 5.5230227 10.450983 -5.1609383 7.782311 2.3363705 9.039371 -0.37412557 2.8898294 -1.4271808 2.4478936 14.59328 5.096203 -9.34237 -7.8922434 -0.021696761 2.396318 -6.0291953 0.93858767 8.303138 2.946882 -2.9984753 -0.5883551 5.2929716 7.770754 1.9036686 13.205533 0.31506094 -1.1361495 2.981812 5.070734 6.78331 5.715472 5.837882 3.1991436 -1.4892907 1.3796334 3.164171 1.4722784 4.3692718 -5.9851356 0.20964871 -4.2161665 2.3173 -0.8601731 -4.1375227 2.2342286 7.315657 -10.333145 2.441919 -2.849383 -0.23855609 -6.886564 8.799205 -5.268042 -4.2806106 10.731186 -6.289536 5.834007 -19.40735 4.909892 -8.593274 -0.042364087 -5.534729 5.986192 5.8438516 2.6302793 -1.6502153 -6.9362 3.3827794 0.16755727 12.5180645 -2.480794 -9.741971 -6.3451886 -2.2045262 -1.551381 3.1581295 -3.2047882 2.4673834 5.247417 -2.3817763 0.06469101 -4.245633 13.572849 9.640594 1.8371804 -1.2967924 1.5186062 4.6994367 -6.8335595 10.420962 -5.2920723 -8.981508 -4.7776628 4.8163877 -6.163192 -2.8392391 -4.9682918 4.1546783 1.6399486 5.9755054 -4.7285156 9.696454 -3.9271746 -4.784816 -2.3362622 -0.9413769 2.3074799 0.6357431 15.827814 -2.0460093 -0.8448576 9.1964 -4.364238 -7.4098673 5.672814 -4.075354 1.5005177 9.946525 7.6606903 1.8166474 -5.4277334 8.314515 8.123396 6.2799573 1.7329166 8.191061 -2.1470942 5.4175816 -4.2444763 2.716984 0.56657934 1.8591213 3.328908	1-arachidonoyl-sn-glycerol is a 1-acyl-sn-glycerol where arachidonoyl forms the 1-acyl group. It is a 1-acyl-sn-glycerol and a 1-arachidonoylglycerol. It is an enantiomer of a 3-arachidonoyl-sn-glycerol.
126843477	6.366995 9.422546 0.0071741194 -4.4533434 -5.4550886 -16.897137 -3.8729432 0.3932287 7.255772 10.00058 4.6119037 -9.235904 -6.3580008 11.322611 2.5988984 0.42856604 13.069271 -5.606086 -19.370996 10.895174 -9.885298 -14.962083 -11.687101 -4.789045 -13.702781 4.448843 3.7578418 18.020302 -0.5001536 -8.425852 1.3838037 2.4122536 -0.033049792 11.889013 19.593924 -0.21083471 -3.9376702 8.963769 -3.8150575 1.9691274 -11.59673 3.3286796 9.158603 -0.2521456 -5.0587177 -2.7879272 2.6074753 2.2484446 -3.0941408 15.580312 8.787918 -5.077499 9.419277 -1.5649029 10.541792 6.9231477 -1.404253 10.259376 -2.9240425 -0.9872758 8.53679 -11.781827 -1.8344938 14.316906 -8.394312 -2.0542955 4.9057164 7.632601 3.2265208 -8.036924 -5.010581 6.788581 -11.582975 2.2629647 3.5472157 -9.627506 -12.070864 13.562686 3.2694201 6.298993 -8.037574 -5.8365664 -3.7082462 10.560275 5.18639 -10.097125 8.732722 -2.5012121 14.986655 -6.9659905 4.874901 -2.448297 -3.581546 4.4741735 -4.0919614 2.8398638 3.3529255 2.4440901 -3.9015617 -4.886271 5.4975286 -9.012175 -15.588506 0.10644996 10.350721 7.0934243 -10.305133 -7.392813 -6.4981456 10.747383 -12.372566 4.3281703 8.717932 -1.0731105 12.485751 -11.008224 -1.8814628 4.0521493 11.392712 11.425574 8.014856 3.6435297 -9.105856 -4.73677 8.915168 -19.350163 18.047125 9.002032 -12.4593115 11.848528 4.7795916 3.8383152 -14.584579 9.200774 18.816046 3.134696 8.921064 2.9987562 15.858012 12.967023 -9.867689 0.8795052 2.6165044 5.781138 11.036602 -8.398972 -10.709815 12.7342005 -11.131006 2.1703973 1.4319246 -0.70027703 -10.6118555 3.0915136 4.7966256 0.2594342 15.283201 8.622712 15.676022 -6.061975 -18.34006 1.9529034 -9.541349 -5.4801183 -10.40858 -4.785273 23.411873 7.016652 -11.245233 -3.3850522 1.9668245 9.359245 4.4102674 2.461365 -4.8662615 -2.3855083 7.1386185 16.183876 -5.3621798 0.916282 -5.6540594 6.21024 -12.777861 1.2030351 6.2796197 -0.78810805 0.4047924 -5.629198 5.3477607 4.5976944 11.674262 10.810196 6.6987658 -4.400932 2.8128793 5.878124 8.534247 2.968144 3.6706731 5.084812 3.3625937 1.8496722 9.161744 13.7080145 7.042304 4.7330894 3.5097177 1.0267397 3.1451237 10.877965 1.8476157 -2.6895354 -9.766068 -7.9829154 0.29110253 7.1600275 -0.46041793 -4.6659317 1.8542613 -2.8524945 2.9069483 -7.621123 -5.44323 5.5537114 -1.7404822 -11.322533 -10.06426 3.3040922 0.83447415 8.409991 1.772427 0.2651994 3.635929 1.2457538 1.1739306 5.1779084 10.803532 0.9828317 -6.224341 -10.26275 -8.911414 -2.5729218 -5.5141196 2.595946 -1.9132745 -0.45670515 -1.0455089 1.7410872 -4.2657323 -7.4903913 6.612739 1.9899656 -6.951589 6.3856497 3.5711355 13.147095 6.656497 -10.716297 -2.677593 5.4711447 -8.865659 -1.0112133 -2.5626595 0.8338721 -3.6559086 -4.657435 4.9503484 -1.9560829 9.9845705 -2.1740592 -2.9278405 -2.1120665 -2.1594455 6.1881056 15.447839 6.0563507 -2.7360458 -6.7243223 0.1369521 -4.61435 -8.395731 -4.8331046 3.5455244 0.02751835 4.301915 -11.867741 -14.325861 -5.807804 15.120614 5.514851 5.2297635 -6.0491366 21.076483 -1.3730676 -3.5532904 -18.902447 1.7891992 -5.7555766 6.9012804 7.050972	Deoxycholic acid 24-O-(beta-D-glucuronide) is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of deoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, an O-acyl carbohydrate and a steroid glucosiduronic acid. It derives from a deoxycholic acid. It is a conjugate acid of a deoxycholic acid 24-O-(beta-D-glucuronide)(1-).
31386	-2.4493759 4.1571374 -1.9881771 -1.640198 1.7313509 -7.0613165 -6.335156 2.6489081 -5.1302376 2.803209 4.4249997 -3.1245139 0.07682403 3.5952046 3.9022806 -3.3225079 -0.29042765 0.63653135 -6.093982 3.1483645 -4.7678165 0.6425781 0.76854324 -3.7887256 1.0977138 -2.0534241 -1.2745671 3.5755935 -2.6401827 -3.5727072 -3.2989886 -1.154769 0.65088284 2.3382158 -2.0074337 4.1592937 2.6810002 1.5739616 -0.3725345 -0.41138303 -2.3629615 2.1361442 3.8954747 -0.36433277 -4.5895886 -2.115813 7.0151005 -3.3892698 -2.6213896 2.4875517 5.230782 1.777719 2.6988494 1.6983023 -3.966907 -0.077807136 -3.7126071 -3.5552287 -5.347327 -0.16054904 1.1362246 1.0982491 0.008185528 0.103844374 -2.4890938 3.201024 -1.7787268 0.1599572 -1.1803284 2.3681061 0.46831372 2.0668354 -0.95505315 1.1445587 -1.3772073 -1.8352215 -3.0580382 5.103962 4.215374 6.2568727 3.5793521 -2.3431726 1.4945987 0.5878292 -3.6770384 -1.5522246 0.72092474 -2.0491462 5.2569857 -0.023798287 -0.009998206 -6.5851927 -1.3211068 1.864979 0.36643308 1.3848518 0.8863832 -1.5824342 -6.6478376 0.6410457 -5.5011916 -0.9671688 -4.1007686 -0.5662186 2.725021 0.6196757 -0.45093608 -4.557702 2.1933827 0.54160357 -3.8903391 -3.8056343 -2.54483 -3.410797 3.8198638 -1.7781876 4.3902893 1.7997715 -1.5616487 5.637077 0.618602 -0.9006508 -3.9461493 -3.1043303 6.9829087 -3.6334946 2.664567 2.2410953 1.9642818 0.12791732 4.741139 -0.4113488 -4.114951 1.5817196 2.5765977 2.0903494 -1.1064572 -6.1461515 -1.7919996 2.9018807 -2.1718163 0.26231772 0.2099995 1.9523257 9.539205 -2.8625891 -1.7650142 1.3045132 -3.5258405 0.55201983 9.444302 -7.3036532 -6.547587 0.55828446 -1.2292887 -0.14279315 1.0263866 -2.0984354 0.36940604 -5.2916045 0.4994038 -1.2472726 -4.580984 0.17405188 3.5414662 -1.4937987 7.7421055 1.9682295 -3.1759748 -3.7621598 0.83713275 -2.4932494 5.3157535 -0.38854635 3.6110342 -2.866861 4.3894906 0.05851244 -5.7075663 -1.0090245 6.694528 2.5787218 -3.9513052 -0.28824914 2.692644 2.6702185 -5.6720037 2.7353299 -2.0375547 -0.388727 6.0453773 -1.5042269 0.45833752 -2.0651994 -4.3301873 -3.368694 3.8581347 0.37274808 -1.3683759 -0.9486669 0.008199617 -10.451467 2.2786026 3.6379561 1.5672032 1.8266072 1.5559132 -1.9149495 5.9203706 4.3452177 -1.6963599 6.4346056 0.42575777 2.4801261 4.158664 0.67144114 -2.325007 1.35844 -1.6800237 -3.5027273 0.8386433 -7.1154814 -5.2821846 -2.6342123 -4.7678137 -0.43723524 5.51188 -0.5011297 1.9548694 -1.5801688 1.409698 8.871617 2.4141376 -0.18936652 -2.0341072 -0.1612858 -2.5757098 0.20320973 -0.025721045 -1.3584967 -0.6384319 -3.5722656 -2.9446955 0.46813908 -2.9720106 -2.1762586 4.174687 -2.0114882 -4.63547 2.0100858 0.121921904 6.066268 3.937934 -1.8029231 -4.594581 -0.1595847 2.447223 -2.147388 0.22013983 -4.658536 -0.9260029 -1.8134739 -3.834223 3.1407733 -4.4872932 -3.1589124 -2.7291045 2.1763089 -0.5988124 5.3653307 2.0889676 -2.1309345 1.2754887 7.2472506 8.237852 -4.089694 2.61725 4.236351 1.2456686 -1.5124991 -5.964785 -6.388728 -3.7032042 6.7394595 3.958352 -2.4870288 5.9926414 -1.1296494 4.4161344 -0.23092672 3.0694304 0.30706543 4.6830645 -1.835272 1.4270623 -2.0427928 0.5949022 0.9199747 1.2017183 3.0875924	Diphenyl sulfone is a sulfone compound having two S-phenyl substituents. It has been found in plants like Gnidia glauca and Dioscorea bulbifera. It has a role as a plant metabolite.
70678766	1.9113072 8.779842 0.48211366 -6.9636707 -6.6641784 -11.643295 -6.148118 -1.0492766 -0.8799994 7.935281 12.282539 -4.567488 0.10060847 7.1660795 4.365741 -2.4234006 10.629899 -2.5991669 -21.924845 7.4949245 -3.8008115 -16.227238 -9.106421 -5.0138426 -10.723073 2.0041077 3.2553692 16.808668 -0.6969767 -10.174491 1.7036692 -4.78605 -1.8998253 8.952446 18.616987 2.8111744 -2.1348507 9.201108 -1.4259841 -1.7742767 -4.3057046 3.452104 3.9182496 -5.829208 -4.457307 -2.0263383 -0.70629907 0.6266946 -1.2966532 9.939262 9.7020645 -4.288953 6.6907597 1.746115 7.356764 4.935072 -6.7058306 7.351608 -3.0416195 -3.459612 4.554568 -4.5607343 0.50710624 16.237597 -5.7395425 0.9260322 6.8338327 5.1999025 4.2361345 -7.994822 -0.30142498 5.912776 -14.821263 1.9020784 0.108843476 -2.0928435 -12.263003 11.6268835 4.2376266 6.786443 -10.550901 -1.3914882 -1.0014007 10.256434 3.9366617 -8.117769 1.5421684 -4.8051863 13.646565 -6.078808 1.2866404 1.8940213 1.4708964 3.2297735 -5.866301 3.8527825 2.5728507 2.2071376 -1.566207 -3.1307528 10.39221 -7.0718265 -10.421761 -1.8507099 6.1601753 5.6900373 -3.345921 -5.6339254 -2.264684 9.71808 -7.7717686 0.17109916 -4.6850595 -4.9867196 10.393089 -6.478368 -3.9816186 6.4241276 5.9314647 10.13259 5.0335298 1.8397069 -0.8677547 0.30424622 9.223941 -20.575624 15.740999 9.36147 -7.8635974 10.1107235 3.8563714 -0.8975101 -16.04661 12.11203 15.58231 0.8486897 3.9974585 0.49040538 17.179106 10.819116 -1.3395944 -0.6473548 -1.5255787 3.8457298 8.459639 -15.0139 -8.544238 12.59694 -10.099414 -3.1569297 -2.4021325 1.201498 -12.4237175 5.240309 2.2456198 -1.507669 7.709183 8.077684 12.63401 -9.088633 -13.340994 3.5617027 -3.367262 -6.718543 0.123098075 -0.97502524 18.397802 12.136415 -12.933304 -0.8235569 2.2201111 14.831546 1.63268 2.2469647 -6.5071697 -2.68161 9.787034 9.014661 -4.800148 -2.9059546 -5.126696 0.52375346 -14.112595 1.5238712 3.1064045 -0.35270405 -8.093996 0.45088375 1.7414881 1.6928533 7.676589 9.356103 3.8084345 -2.0976822 7.306959 3.0164928 11.483916 -1.6701293 4.9891553 5.559007 2.3457181 0.69321716 4.362816 10.278793 4.275579 -2.3640826 3.5917182 -2.5413294 4.0785007 2.2152965 0.30361742 -1.0557474 0.417716 -10.581972 2.2588947 3.1376543 1.5678139 -2.1662328 1.9788836 1.9684942 1.4744021 1.2277626 -4.0386324 5.1922894 -7.3175416 -0.61690754 -7.8496413 1.785248 0.30357695 7.0461316 3.2123423 2.3975308 1.6579037 -1.7020544 0.5385941 -1.4042543 3.9044304 -2.9557 -12.366864 -10.186735 -2.8185995 0.60858893 -3.2191336 -2.0807471 0.61378616 0.2630415 -2.8747778 -1.0929207 -5.6910324 -2.6003714 6.2744074 2.2352252 -2.4873269 6.8026323 2.8049114 1.3153278 6.073775 -4.7570696 -2.7118607 0.8253532 -5.223095 -3.653027 -4.601576 -2.6905577 -1.930182 1.1074063 7.0730753 1.9142897 7.9474516 -4.074002 -1.3158605 -6.2976103 -0.2275884 4.585814 6.608223 4.8999844 -1.0493853 2.6101394 1.750713 -0.17611364 -12.966253 2.1635406 -1.5467237 6.2220345 3.1745527 -2.964334 -7.5897155 -2.1071668 11.037417 6.9358945 5.0492435 -4.317039 13.760711 -2.782647 -1.7240298 -13.032985 1.6520349 -1.1431918 3.9095948 5.309791	FR901463 is a cyclic hemiketal isolated from the fermentation broth of Pseudomonas sp.no.2663. It displays potent cytotoxic activity against human tumour cells. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, an organochlorine compound, a member of pyrans and a monocarboxylic acid amide.
17507	-2.1742568 1.124712 -1.6136346 -1.2528049 1.5373768 -6.945055 -2.2049074 1.5017858 -0.8194165 1.2085632 4.4216356 -4.3818674 -0.29202184 4.5290847 4.949559 -0.8577092 1.3136749 -0.10102203 -7.038383 2.9033184 -3.8376896 -3.442381 1.3781499 -3.3875954 1.5313902 -1.2584927 -0.24249613 3.248065 -3.3042064 -1.0398538 -1.8566141 -0.4521581 1.2313769 3.6684856 -0.5916853 2.993937 -0.22934946 2.1867352 -0.050463326 -1.4112895 -1.5464455 0.3647121 1.322109 -1.3927264 -1.358007 -0.53831923 5.1993756 -2.1786401 -0.5527774 5.6767097 2.658605 2.0859184 2.664927 2.2227921 -1.7410411 3.1191347 -5.3308825 -0.4859047 -2.1374118 -1.4937605 0.092950605 -0.8193575 -0.1481473 -0.3222066 -2.5282936 -0.3396257 0.78641975 1.0212737 -0.96468806 2.7098475 2.8898191 -0.45643476 0.51057154 0.7970098 -1.7733225 -3.4364147 -4.0799565 5.311825 5.2971835 4.720341 2.4264781 -2.8155394 -0.93308 0.59557015 -0.14537883 -1.2085485 -1.7113194 -0.18863478 4.86441 -1.1143535 0.026171708 -3.9768956 -2.0272346 1.049836 1.0899651 1.1841713 2.9495828 -0.8571911 -3.9682498 1.4529953 -2.143865 -2.2210355 -5.192886 -0.01909776 3.0754504 0.2585244 -2.163754 -2.2504292 1.70174 -0.6086634 -5.9534354 -1.0789874 0.08676648 -1.7645104 3.4827223 -1.562994 2.0108309 0.31194413 -0.6105531 5.653664 2.4378903 -0.036014747 -4.088528 -3.8132923 4.8159733 -2.140457 3.2601106 1.6413502 -1.2791212 1.6896449 1.5973116 -0.35916772 -2.9837413 0.31711525 3.9588387 2.0935574 0.97191226 -3.4013953 2.1762226 3.0452003 -3.1107295 -1.0407909 -0.3414535 1.1912608 7.152128 -2.4744124 -2.563574 1.4122696 -2.8254406 0.20550847 5.8654065 -3.8082514 -4.233882 -0.0993923 -2.0802522 1.7790264 3.3311284 -0.4570828 -0.011747777 -2.7899642 -0.2465668 -0.18119593 -2.4949949 0.3735637 3.4610338 -1.899946 6.1671715 1.2318286 -2.2216415 -3.3064172 1.5179329 1.09754 4.2529974 -0.95099497 0.95574886 0.24986967 3.9541907 1.9416627 -2.6495142 1.1123805 2.152952 1.3919938 -4.7044935 -0.86915386 2.3422506 0.46751592 -2.4339762 1.3765401 -0.12932628 1.2057081 4.3631105 1.2883784 1.9764969 1.1860147 -3.5269685 -1.4472052 3.8129046 -0.83210456 -1.553204 -1.8975165 -0.08081404 -7.1215434 3.5810812 2.7247818 0.19649029 0.6806501 -0.653203 -0.17022252 3.5401998 3.4808547 -1.7948614 3.635988 -0.56418115 0.8699032 2.7895806 0.42141572 -0.63753 0.7168707 -1.5985516 -2.6259413 -0.47378057 -3.8827667 -3.7015946 -0.2850438 -2.500234 -2.3762527 2.861614 0.42295903 1.6550157 -1.675599 1.9052093 6.0922265 0.8073866 -0.0641408 -2.0515954 0.29295427 -0.58661604 0.95713913 -1.2345418 -1.7948998 0.36248526 -2.465985 -1.9318675 0.75343275 -0.43963757 -0.7273872 2.9447236 -1.7335608 -1.5742471 0.9030689 0.20360738 4.475695 1.4930358 0.7220592 -3.370601 -0.7037608 1.1485807 -2.8882408 0.22859165 -2.3288496 0.40923336 -2.940455 -1.3260255 2.414831 -3.5022259 -1.9294304 0.03865798 1.7429261 0.2344765 3.388569 1.7289726 -1.6735468 -0.34499076 6.9109483 5.631802 -1.4734396 1.8272775 1.6202424 2.2958922 -1.4024454 -4.7294745 -3.6761954 -2.2535048 4.105487 5.443618 -4.205597 3.7636623 -0.66054976 5.078048 0.9605579 2.953151 -1.3772894 4.2828107 -1.2009746 0.014872104 -2.4373038 1.1819109 -0.88099813 3.4508553 1.6513054	2,5-dihydroxybenzenesulfonic acid is a dihydroxybenzenesulfonic acid that is hydroquinone in which one of the phenyl hydrogens is substituted by a sulfonic acid group. It has a role as a metabolite. It is a dihydroxybenzenesulfonic acid and a member of hydroquinones. It derives from a hydroquinone.
9843089	-3.4544866 6.7781644 -5.746224 -1.1314996 4.9291873 -8.206364 -13.939308 2.9334185 -5.568144 4.7407637 8.92538 -8.618822 -1.5634409 12.490326 0.71588045 -2.3352094 4.4641676 -1.0924643 -13.036388 7.333303 -12.019748 0.5766102 2.5216959 -7.797512 -1.591925 -1.9853152 0.34573472 5.7744927 -2.2421708 -2.480069 -3.7204795 2.4721682 4.662993 8.413306 -3.9944901 5.3933325 9.541572 1.6873885 -1.5493277 -2.6941137 -3.8257394 1.6018578 2.649576 -3.0880508 -7.2754707 -4.305618 11.875913 -7.8987327 -0.7563768 1.232663 7.021188 6.503537 5.997585 1.4736328 -5.589447 3.1916482 -3.43581 -8.887748 -6.9908476 -3.6205509 3.1850827 0.76315874 -0.111856356 -1.3230052 -1.9970664 2.3713164 1.5752058 1.1785344 0.35174033 5.8383136 0.29848522 2.6727211 1.0305775 1.1507927 -4.795142 -3.6462383 -2.2721891 7.1642647 14.005159 6.370865 8.755525 -5.07609 0.98420745 -0.5700009 0.271952 -3.9746912 1.1049654 1.8224455 12.743308 -2.54473 -7.7831707 -14.158632 0.2991055 -0.04712282 0.37755966 2.9782896 5.169283 -3.1181853 -8.796133 5.932513 -2.296185 -3.3112173 -4.010564 -0.82293063 1.9276571 4.298224 0.030440025 -0.0019794255 1.4435815 5.3880587 -8.247451 -2.8234384 -1.382875 -6.0616016 4.297301 -4.8111014 0.59035325 2.8788486 -0.5612541 7.1462755 5.010728 -6.389189 -9.183175 -4.3654995 6.0993237 -4.838141 9.719899 7.513026 1.2566146 4.9013324 8.066391 -2.4144316 -11.265652 4.633775 9.347867 5.3254633 -0.26595148 -7.058177 0.2899874 4.429465 -1.9921695 1.355674 3.81646 6.6354394 13.654226 -10.381232 -6.1520395 6.542887 -8.192491 2.281185 10.270771 -11.06744 -7.2981215 3.3555424 -4.9616055 -2.1264687 5.46908 3.5379198 -0.7700752 -6.361158 2.5049407 -3.1714196 -7.1368027 0.11584345 3.4188125 -6.2343273 14.29779 0.6142144 -3.9050753 -4.9434705 -0.97059023 -3.8619218 13.678587 -1.7589284 9.3344965 -6.247552 9.199447 -0.4325787 -5.148925 3.6610382 12.633818 3.1059265 -3.9178994 -4.473127 8.87975 2.0224435 -9.993845 4.0620413 2.1625543 2.3897088 15.759481 -0.879645 -0.26067105 -6.470786 -4.7996964 -4.2607584 3.3194559 -2.0066283 -3.077687 2.2094543 3.6751611 -10.634227 1.7777879 2.525251 0.51815593 5.4468327 -2.9609373 -4.2229066 10.810139 5.6915236 -4.001201 10.446327 3.4131348 8.367445 9.50004 5.304622 -3.6836855 5.919232 -8.74295 -4.3555517 4.935242 -14.641514 -11.404962 -7.6130824 -8.554133 -2.0684166 7.5650654 -3.3822014 5.519545 -3.226389 4.608115 18.388569 3.6000433 -3.6740038 -2.5406513 3.811073 -3.3571782 5.2944527 2.7877772 -1.0961068 1.5962785 -6.749464 -5.802277 6.6113415 -2.2696252 -2.732149 10.435271 2.3982008 -9.095141 1.728246 2.5390298 11.7368 11.887032 -1.1489005 -12.17984 0.76893926 3.925416 -6.5881076 1.9548255 -8.925923 -1.4608554 -0.99049616 -5.7003226 6.045098 -9.421701 -5.3412213 -1.6603253 1.677647 0.5066999 6.197412 5.4700675 -1.7413673 3.0328863 9.577493 18.916935 -8.273652 3.916848 4.669268 -0.23126647 -2.4816878 -11.4893 -6.733894 -8.937678 10.394599 6.3557854 -3.9253292 3.1417973 -5.3731284 3.5038896 1.2945939 5.8290763 1.7923093 10.550606 -5.206954 3.928019 -8.3413 0.6927934 8.44726 3.485932 5.580214	Mavacoxib is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and 4-fluorophenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine to treat pain and inflammation in dogs with degenerative joint disease. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a sulfonamide, an organofluorine compound and a member of pyrazoles.
68896331	-1.0163887 8.184275 -6.2567935 -3.2249615 2.511917 -6.3148403 -11.122151 3.575095 -5.04571 5.9927197 9.778015 -9.868906 0.5992774 15.124838 2.0841255 -3.5837226 5.837882 -1.2067245 -15.813599 8.153088 -9.85964 -2.4639564 2.2866304 -8.756554 -3.2109365 -0.6161603 -0.4452687 9.377721 -4.4474144 -4.889535 -3.3652413 3.4645126 5.338459 10.5615015 -1.4646752 8.529374 5.710424 4.822824 -2.4506593 -0.7297369 -3.219089 3.355299 2.8323164 -3.7871332 -7.1121593 -2.6996317 13.091412 -8.043646 -0.12909058 2.487783 7.158627 4.115793 7.2882204 3.9979622 -2.5637152 2.8116412 -2.900246 -8.232936 -6.6937923 -3.462311 2.2924066 -1.4504936 0.098070145 1.9008284 -4.330949 2.3936746 0.6071382 2.2834828 1.4030067 3.4659882 1.7147703 3.980238 -2.6892993 -0.6451993 -4.716133 -4.4861355 -6.737243 8.215821 14.32587 7.7451005 6.773209 -6.204615 1.9876335 0.7229856 -0.34302947 -2.2409363 0.028418906 2.668172 13.329389 -3.2063196 -9.083919 -11.181951 0.55879503 2.0144944 1.1708434 4.622201 6.7169313 -2.4317694 -6.3095727 5.120474 -2.3093717 -7.6149263 -5.963041 -2.2377093 0.89326006 3.0250447 -1.507016 -3.7373533 3.1303623 6.01207 -9.430853 -1.9396461 -5.3410206 -6.9094357 3.8330517 -4.1206627 2.6663291 2.60521 -2.4692168 9.264498 7.4700174 -5.124927 -9.179725 -5.7212753 7.6757755 -9.8502 12.918258 7.0416226 0.40250129 6.639502 8.784444 -2.5442405 -12.417361 5.111173 10.045136 4.9425178 0.84935135 -5.6103444 4.5993657 6.902706 -5.5018363 1.1792529 0.17949133 7.0430493 15.619657 -13.461465 -6.439395 8.05019 -9.39776 3.7864158 9.522535 -9.334169 -10.776149 3.1003318 -3.938515 -1.5094006 6.8542356 4.8994913 2.7800999 -8.674387 -0.6757525 -1.0182924 -9.760614 -0.90413713 3.9672153 -5.8034024 13.90087 4.599225 -3.5674875 -3.3487737 0.83152544 -1.1461482 12.76664 -1.278245 7.061918 -6.047825 11.576119 3.2614512 -5.4589167 1.5403508 11.573003 2.7469468 -5.290773 -4.2581306 8.550846 1.8887359 -9.646131 5.017313 1.2027141 1.9109733 15.963098 2.1834085 1.2142608 -5.903615 -4.5556335 -4.758511 2.2602463 -2.0398598 -3.2529366 -0.06536329 0.6719674 -10.661643 3.0632126 4.989155 -0.06370923 5.247315 -3.2454712 -3.8052115 10.845572 6.513431 -4.4758406 10.701168 3.7637086 6.44496 9.832715 4.6257043 -4.325101 5.937711 -4.536626 -4.5256085 3.6109114 -11.52294 -12.275279 -5.160997 -10.967148 -3.1632001 8.897397 -1.7752409 3.769259 -4.209674 4.697233 17.944927 2.166686 -5.9743295 -2.8896146 3.3960977 -1.8249536 3.4342117 1.3434973 -1.0588934 2.3576734 -6.3916054 -3.9147117 4.127702 -1.8842536 -2.9444788 9.917734 2.5655093 -7.612094 3.187133 1.406166 10.995108 9.746394 -1.4048512 -10.682713 -0.33618185 5.039858 -6.9234605 1.7720771 -10.137649 -0.4531687 -2.7950048 -7.1252966 5.2313914 -8.36679 -3.2661815 -1.1475157 0.5900638 -0.34419543 6.3141 3.3392751 -0.009856008 5.072373 9.474403 17.658133 -7.7938623 3.881802 4.2539206 0.9736466 -2.7512555 -11.433734 -8.0380125 -8.488921 9.385872 6.940784 -4.826058 5.1107454 -3.275021 5.7709517 1.7114404 6.7529497 1.0852613 11.066359 -5.6335344 3.192252 -9.461384 -0.6769115 8.359551 3.475389 5.3190155	GW 501516 sulfone is a sulfone resulting from the oxidation of the sulfur attached to one of the phenyl groups of GW 501516. It is a urinary metabolite of GW 501516 (a failed drug candidate and gene doping agent whose use by athletes has been prohibited by the World Anti-Doping Agency), so detection of the sulfone in sports drugs testing can be used to prove GW 501516 doping. It is a sulfone, a member of 1,3-thiazoles, an aromatic ether, a monocarboxylic acid and an organofluorine compound. It derives from a GW 501516 sulfoxide and a GW 501516.
137333861	7.5161757 5.9756513 -0.731956 -5.6626797 -8.73429 -4.5640783 -4.6866255 -1.7160358 -0.030064061 10.857346 10.613959 -11.450174 -1.7719598 13.658282 1.7750757 -1.0070214 14.242271 -4.452059 -10.357059 4.8937354 -8.191117 -11.891593 -11.040926 -0.71545064 -13.090869 2.898377 0.5400599 20.727474 -1.6430061 -7.3442364 2.7966304 1.7854248 -4.4894347 8.096644 16.119673 -0.007174954 -2.7353368 5.6498313 -7.1609254 2.0628638 -5.845455 0.782125 15.306897 -3.4689775 -5.6667213 -2.626607 2.144692 -0.8386613 -3.8838267 4.6665497 8.5546875 -6.010567 4.6677885 0.9263687 2.9357588 10.651251 0.011119291 10.622858 -1.0341697 -2.2029545 8.410383 -12.126652 -1.9597019 19.04894 -4.6856976 -1.579267 4.7570176 4.614331 5.691251 -6.9418473 -7.388872 3.654405 -11.172785 -2.747849 4.3401957 -5.2677913 -2.03506 14.016499 4.3733926 7.6025457 -5.6069236 -1.4532831 -1.8142262 11.5873785 3.6000595 -8.672306 4.537224 -5.5608983 16.011206 -3.8572268 5.070301 -1.5328803 -5.153149 2.70584 -3.0664284 8.128133 -0.7921798 4.367209 -7.2030067 -1.5290567 3.1888006 -10.052898 -8.9213505 1.7714511 4.541411 6.7946687 -10.185154 -9.6829815 -4.601328 11.256703 -10.523531 4.092891 2.3102436 -0.38893133 7.012055 -5.9335694 -1.1842995 -1.7859476 7.4898047 11.537422 4.0929894 5.932441 -4.602275 -1.6745985 9.206224 -15.01445 12.093259 6.0834956 -4.4494514 7.67585 3.6773467 -0.21929377 -13.051897 2.0527167 8.843771 2.042798 4.82186 3.7842433 14.533007 5.7711835 -9.20389 0.13568997 2.2929265 6.9964886 1.0201607 -10.732139 -8.658975 6.1246214 -5.907749 -1.3497034 -8.664248 -2.898836 -9.090277 5.768938 9.374726 -3.2027671 3.2260118 7.3297696 10.24919 -3.850109 -5.915409 4.1295733 -5.4295144 -7.1057925 -15.529997 0.29503834 10.143627 2.6057522 -6.0837274 -4.5464187 -0.95204234 8.792432 -1.7797089 1.2345414 -5.0950246 -5.2476153 0.39573407 9.635262 -5.920414 -2.64139 -3.6955788 6.800899 -7.680485 1.1049393 8.517422 1.9331282 -5.7682 1.8485473 4.7210326 5.197525 9.362394 9.114508 6.324483 -9.931993 5.306035 0.88709974 10.794765 0.376715 4.2139897 4.913718 2.4753075 4.784795 7.9003563 11.486125 4.7482753 4.319106 8.549025 -0.42074394 4.9572387 7.1003346 0.6412686 -3.503101 -9.660373 -10.593142 2.4753973 1.3477798 1.0115485 -4.748521 3.8560483 4.4152718 5.1869407 -4.40846 -6.3776174 0.17129536 -1.9284437 -8.971572 -5.8859005 4.0204463 -1.8945842 11.675305 -1.6220821 -0.12475744 3.6744773 -4.617876 5.913465 3.3281894 4.699855 -0.9740589 -2.6514828 -12.3984585 -7.6420507 1.5375829 -4.3049445 1.554205 -7.4688907 -0.6970959 -4.3117537 6.4257975 -5.501006 -5.3256583 3.542079 1.171988 -2.860057 3.8198647 1.0808377 10.173396 6.3721814 -3.6859922 2.0437813 2.6255527 -8.447099 1.6917816 -6.256374 0.34538522 -3.5196042 -3.6054509 3.684302 -1.7869964 6.995881 -4.3209076 -2.5704424 -4.0864654 -5.5552235 10.648389 9.138067 -0.8761898 -1.6731617 3.9501204 -2.4290833 -8.534848 -15.294302 -2.7201772 -2.7142975 1.6613415 1.2795899 -7.2457232 -15.729998 -1.1964623 12.036476 5.733301 7.9568734 -1.1324408 17.175343 2.1099412 -7.4747567 -16.14432 -0.14211273 -3.5408554 3.682692 7.521994	3beta-hydroxy-24-methylene-9beta-9,19-cyclolanostan-28-al is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol in which the hydroxy group at position 28 has been oxidised to give the corresponding aldehyde. It is a member of phytosterols, a pentacyclic triterpenoid, a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid and a lanostane sterol. It derives from a 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol.
16938	1.0921749 7.4070764 -2.358959 -3.0504174 3.3926878 -6.0776796 -10.926849 5.2696795 -4.580071 5.0494213 9.763532 -10.729873 -0.8092252 11.714657 6.606524 -5.9947476 3.4748902 0.21534151 -12.198104 3.487609 -6.659423 -3.4165475 -0.2219733 -5.04764 0.3874801 0.39255366 -4.6239605 5.70307 -2.7577424 -7.0669355 -0.9331143 -0.8887949 2.7189746 3.960329 1.1199577 4.2500925 0.59298456 5.6044497 3.1828814 -1.0937538 -2.2658594 0.32673982 -1.558459 -5.9534492 -0.6075355 -0.23988375 9.563371 -4.6320033 0.9512366 5.1236897 7.596572 0.051437773 5.263849 6.238709 -0.8372892 -0.8916714 -3.5325084 -6.7517695 -6.191614 -0.5515338 0.58780444 -3.7167735 -1.055016 1.2365998 -0.6053061 1.7607496 0.77422106 2.0942826 -3.300842 4.7957315 1.2407018 -3.9917374 -4.0713515 0.68901646 -2.277831 -1.6196635 -4.2190375 9.4733715 9.583367 6.690653 2.957423 -4.3512654 0.8859086 2.8466725 -0.5769825 0.11534689 1.2856394 -1.0649955 8.836983 -3.452711 -1.0486759 -7.501013 -0.5893519 -1.941823 1.8868248 0.9665581 0.78386056 0.40217933 -4.055802 1.9718609 -3.8290625 -5.6837897 -6.0610538 -0.38720945 1.8502122 1.6024437 3.7443469 -3.4225008 4.0709486 1.0903999 -7.1752934 -1.5351965 -6.5321717 -2.3572903 8.306121 -1.9234737 1.7728443 0.5144335 3.3580353 9.345033 7.344897 -2.6759436 -6.7980766 -2.4355772 11.099934 -7.9133043 8.086889 7.02851 -1.3826228 3.8818066 6.007349 -0.9561043 -7.8884354 2.658761 8.691508 5.300027 -2.168216 -6.488379 1.9605153 6.8762426 -3.783998 -2.6148427 -0.9267372 5.3161736 11.362987 -4.5633216 -1.4902482 3.3784266 -9.458127 0.2409723 10.718874 -6.247606 -15.444068 1.8684155 -5.210318 -0.4811601 3.9675298 2.084394 2.1901445 -8.121383 0.53063154 -0.78253555 -6.3427176 -4.164972 10.9638815 -2.355606 11.022568 6.2412367 -2.8504498 -3.2869968 1.735208 0.7999037 7.025348 -1.5028701 4.326877 -1.8602089 7.457134 -0.014916539 -4.8606057 0.39161107 6.1718445 -0.45079303 -5.3116803 -4.8955474 5.290716 0.6490574 -9.988984 5.3265142 0.17435232 -0.050498888 9.158726 -1.2898619 -3.3297276 -0.9395559 -6.534661 -4.036242 1.5806865 -0.34254354 -1.5482111 -1.6214533 1.2871194 -11.594636 1.3364893 3.8386114 -1.1772879 1.3342903 -0.036849007 -3.8302674 7.674311 3.0686102 -4.5547385 10.358612 3.9358203 4.1594777 5.504698 3.826402 -1.1598917 4.5147943 -3.4718668 -4.7009087 1.6802045 -13.3411255 -7.6545763 -5.5468826 -8.388659 -0.0351941 9.67204 -7.2657986 5.022272 -5.713766 3.5360274 11.128298 4.513768 -4.570842 -2.391086 1.4907848 0.9371686 1.5813658 3.0404418 -1.4949046 2.8423924 -8.2749405 -4.362862 1.363465 -1.2345479 -2.9426105 7.6590276 -0.5545621 -6.1000104 2.7872581 2.1280196 7.2211294 7.8933454 -0.68855524 -3.9153824 0.58009124 4.769418 -3.6878273 0.046124265 -13.090058 2.23814 -3.1743653 -7.8465133 6.0787067 -5.7841067 0.0067839622 -3.898729 0.83364403 2.6354883 8.016306 3.9624782 -2.4431057 3.1713927 9.994753 12.327775 -5.5007095 5.2993007 6.259027 2.669458 -1.6265619 -7.3599257 -8.544612 -2.3178673 9.0992985 6.2321706 -2.071897 5.883039 -2.8286555 4.8232293 -0.7070137 2.8503335 3.079201 7.0331507 -4.839026 4.981665 -4.351247 1.4749206 1.2561848 -1.817161 2.5915184	Nile blue A is an organic chloride salt having 5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium as the couterion. fluorescent dye which is also a potent photosensitiser for photodynamic therapy. It has a role as a fluorochrome and a histological dye. It contains a nile blue(1+).
91853960	-3.0156384 5.680421 3.5641904 -0.6514531 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.5404036 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.548972 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112024 -0.076742254 -5.898839 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913382 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.55779505 -12.216718 -0.6363133 7.9330125 3.096451 -1.5401484 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.3164284 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.3575335 0.092229664 4.7523613 -11.119013 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366776 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.02425 1.6792965 -8.6778755 0.43218178 0.8979102 -3.1821642 2.6438665 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067774 4.6267266 11.323122 4.1730094 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.3243895 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.88192946 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949246 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.370692 4.993473 -5.5491195 15.249858 -1.4909297 3.4862492 -13.641369 -1.9073099 -2.9195173 7.5373664 3.6764083	Beta-D-GlcpNAc-(1->2)-beta-D-Galp is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residuces linked in sequence by a (1->2) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-galactose.
70787	-1.4255408 1.5076052 -1.4448535 -2.6488688 -0.8397025 -2.9952195 -3.2363803 1.3803627 -2.4994345 2.5662441 3.5243626 -2.6374028 2.1479864 4.3016357 3.5800204 -1.7233856 1.9590906 -0.34602505 -6.2006755 -0.25263718 -0.7341259 -2.0897872 -0.46780607 -4.209469 0.27795604 -2.2015128 0.44096637 5.6808224 -1.15148 -1.5737035 -0.86090887 -0.6964242 1.570698 0.06321247 1.2751259 2.3821294 1.476977 1.0863222 0.41678262 -1.3270016 0.49433932 0.5661887 1.179997 -3.6544006 -2.1104453 -0.9812142 3.3604438 -1.1025153 0.11398449 3.4228523 4.06038 -0.88609976 2.6350021 3.0419497 -0.31855386 -0.25012454 -2.9094176 -3.059086 -2.5957398 -1.6661141 0.46179664 -0.89694726 0.26414603 2.4274054 -1.9009376 1.5098206 0.11318578 -1.0558515 0.16449076 2.217072 1.4731874 1.6888424 -2.7595987 0.6902903 -0.79528815 -0.70374775 -3.207562 3.0641673 3.0279992 0.94473183 -0.21218261 -0.9034216 -0.5927153 0.21180034 -0.22423741 -0.91472274 0.9463216 -2.8508394 3.696496 -0.21930984 -0.50510895 -2.4383206 2.0539336 0.5813913 0.7875466 0.7460878 0.8504306 0.44160026 -2.6381612 -1.260205 -0.08327268 -2.3685343 -3.906898 -2.0023437 1.2417126 1.4402101 -0.10152018 -1.8813881 2.1157126 -0.6810231 -1.0714798 -1.8895359 -3.717775 -1.5877129 1.7488894 -3.0844073 1.4312949 1.2514555 1.1107148 4.4365363 1.3291851 0.4787775 0.8826609 0.49134982 3.245706 -4.898225 2.024374 3.253954 -0.35977864 1.7961526 2.850493 0.4719148 -5.425968 1.42417 4.3363557 1.8577675 -1.958538 -1.1682429 4.38126 4.3017297 -2.8827302 -0.39521354 -1.1606287 3.3218791 5.1264133 -7.3799124 -0.5393567 -0.31484511 -5.3313165 1.3703623 2.460498 -2.5954242 -8.465976 2.9246707 0.28678298 0.17892341 2.4355679 1.9973805 2.674225 -4.616732 -3.3221412 0.29675373 -1.0085939 -3.353153 2.623563 -0.73358786 4.006044 3.5493793 -2.239999 -1.4017915 0.4979769 2.5179799 2.6452563 0.66306984 0.1972856 -2.0300612 3.9830596 2.2972908 -3.618723 -0.9304551 3.4739888 -0.53512704 -4.6404924 -1.3206631 3.2487845 0.061307564 -4.2130957 0.95973086 -1.1386191 0.4975204 2.5418437 1.3072859 0.9757147 -1.2354392 -2.0891347 -0.15035662 3.1570787 -0.6160115 -0.14160219 0.8294099 1.1919734 -4.297699 1.7148653 1.9484444 -0.40794218 -0.5495562 0.98570937 -2.5182717 3.047513 0.862528 -1.9159734 3.6192 0.3266165 -1.6677419 2.55093 0.3627106 -0.19549677 1.1073799 1.184949 -2.063485 1.2095188 -1.0507071 -3.268104 0.31703377 -4.7553625 1.5052475 1.7917664 -0.005734317 0.52182764 -1.0376253 1.516072 3.5349874 0.26218444 -1.6735389 -0.5150226 -0.027791739 -1.750532 -1.1181452 -0.96185505 -2.5744476 -0.020860441 -0.7696873 -1.0873964 -1.0562696 -0.5154532 0.053285446 0.9774459 -0.25829703 -2.2089503 2.830367 0.29840618 2.9437892 1.2451494 -0.26966205 -1.1826257 -1.440368 1.5473961 -3.2693775 -0.18805414 -2.6181042 -1.442933 -3.5388563 -3.8761876 1.2065231 -3.3654625 0.9805042 0.026681334 2.2694213 0.90650594 2.034666 0.36966896 -1.6977559 0.93929744 5.462075 3.1976411 -0.9985054 1.4763982 3.347968 1.3873413 -0.32420957 -5.7463818 -0.4935633 -3.927597 2.2186935 2.4970365 -2.1957467 2.1896873 -0.045618415 4.4375267 1.6465511 2.5237331 1.7425516 3.4117277 -0.11694584 0.3545426 -2.570777 1.1868025 0.4625408 1.0910378 1.9835308	2-polyprenylphenol is a member of the class of phenols that is phenol in which the hydrogen at position 2 is replaced by a polyprenyl group. It is a member of phenols, an olefinic compound and a polymer.
72193644	-4.629666 9.611206 0.4374091 -4.807376 -1.5130309 -26.006636 -10.5835285 1.0222818 7.531147 6.2866144 17.151136 -18.89537 -3.0181372 27.283554 16.458397 -1.4464526 14.097701 -4.361367 -37.121895 19.007261 -7.886744 -17.472755 -3.7005627 -13.476079 -7.274298 0.22552937 0.5363778 22.439941 -3.178268 -6.6100855 4.530868 -3.6999488 9.9256525 13.908881 15.828887 5.2948823 -1.0619894 10.497249 4.0489755 -4.161418 -9.460249 6.8069096 -5.1172714 -12.248407 5.002896 -8.330215 12.7502575 -5.670498 3.2666807 24.539574 16.205914 -5.623555 9.978562 6.8149524 8.379605 4.4705167 -14.004065 1.1265814 -8.126125 -4.0502577 -3.9711967 -10.062366 -5.7527328 10.67612 -3.5910177 -4.82069 5.9577985 6.248005 0.9016543 -0.16443153 6.2740207 -0.43132138 -7.787064 5.9729614 -4.429645 -10.659589 -26.668018 28.703571 13.799416 15.621016 -6.3166375 -13.56152 -3.173681 2.1570628 5.1934767 -4.6277385 -0.528373 -5.700854 23.870745 -10.039079 -3.7412636 -11.320324 0.7036914 0.96606237 3.0508556 -1.4965906 9.619997 1.5948112 -6.269254 -3.5041435 7.437024 -14.896655 -21.111416 -4.570684 13.751074 8.203468 -0.32732177 -11.213825 5.8644004 1.5070639 -11.8949585 1.8187249 -3.1935463 -3.108062 23.925882 -11.437788 -2.7940652 2.811573 12.036882 15.218725 15.840052 1.5036323 -13.58866 -7.297858 17.36283 -27.366085 20.393356 14.515396 -19.764456 8.771869 2.8167706 4.006988 -22.165915 10.754066 30.895206 13.079678 2.0096514 -8.640134 15.279224 23.038681 -9.998289 -3.0099754 -1.4428623 9.123364 29.694452 -17.224304 -7.9262214 11.258333 -17.3691 2.936489 18.377792 -1.5833852 -29.364763 7.709411 -5.76245 11.113436 21.334 8.14724 14.222968 -16.48018 -20.597467 2.2525942 -6.017005 -5.414134 20.889908 -7.8377204 35.880093 16.231495 -11.881518 -8.102549 6.5561066 13.754801 14.085235 -4.589824 1.3183616 -0.22985333 14.812662 10.71916 -9.59226 4.5819316 -0.19366264 -2.8060033 -22.044958 -6.9006686 7.348921 -7.8467336 -7.0472336 -1.0988148 2.3988755 2.2253766 10.046503 1.5296181 4.4629383 5.3645997 -8.622934 6.081696 8.869705 -5.203382 0.7190792 -0.2696565 5.2258244 -10.3916235 8.364191 14.799677 3.3076324 -2.2107155 -3.503849 -3.200302 8.136832 9.31589 -2.8311734 6.870237 -4.162428 -5.5681458 2.7734168 7.4665627 -0.8526989 8.1777315 1.9005269 -9.698681 4.641019 -13.871027 -11.172338 5.0973196 -11.555675 -9.238468 4.784734 -2.2580805 5.671531 -5.859199 9.653006 17.94585 5.0088263 -2.5431597 -8.079068 0.7047946 3.256529 1.214442 -11.08308 -8.773793 -2.3417559 -11.736224 -8.150231 -1.7916874 9.817398 0.08101429 4.6231685 -5.544069 -6.3723373 0.39346588 2.6449473 12.073846 3.6391344 5.1430383 -1.7652191 4.1253314 3.586339 -20.29083 -1.9616045 -6.762626 -6.404301 -13.8466015 -6.942105 5.752016 -10.933961 -1.4097124 2.4101284 4.986005 6.6128774 8.009844 6.563054 -7.343442 1.1904334 16.824099 24.332579 5.249975 7.9983006 5.2735677 9.50889 2.143932 -16.788952 -11.561502 -10.525738 12.059482 16.125622 -13.68501 2.7083418 -5.198884 17.928814 4.786422 2.0234618 -2.2604105 23.815777 -4.2713575 7.4800434 -16.72908 1.0336053 -7.889266 9.267923 11.247496	2''-O-(4-sinapoylarabinosyl)isoscoparin is a trihydroxyflavone that is the 4'''-O-sinapoyl derivative of isoscoparin 2''-O-arabinoside. It has a role as a metabolite. It is a monomethoxyflavone, a trihydroxyflavone, a C-glycosyl compound, a disaccharide derivative and a cinnamate ester. It derives from an isoscoparin and a trans-sinapic acid.
5460622	0.3634865 1.2488818 0.04908672 0.13574016 -1.1813859 -0.6519491 0.38731736 0.30447346 0.19254628 1.1753789 1.553569 -0.77842486 0.28270417 0.63017106 0.524716 -0.99128747 -0.0782447 -0.4532839 -1.8173416 1.278983 -0.92767674 -0.71676177 -1.60152 -0.101492316 -1.307174 0.48534742 -0.6835405 0.34465256 0.011342714 -1.0689518 -0.6845962 -0.24463317 0.671723 1.1252168 1.3704073 0.27287823 -0.22559413 0.36718613 0.75349766 0.28603607 -0.7667049 -0.41269597 0.0059453957 0.011556327 -0.3792551 0.9673456 0.76570255 -0.56005746 -1.294713 -0.7040305 1.4816893 -0.77630746 0.8322549 0.8656474 1.1390767 0.7027224 -0.16365048 0.08447123 -0.40089163 -0.17321807 0.80948377 -0.9909728 0.21361521 0.6242957 -0.094473734 0.49317175 0.4205762 0.1487166 -0.5429 -0.19116087 0.47484565 0.2085354 -1.482032 -0.3718844 -0.5659636 -0.28062683 -0.31989023 0.24155949 0.29763708 0.2822332 -0.20958976 -0.99662787 -0.4938757 0.58462745 -0.28607127 -0.53613824 0.64700526 0.79792285 0.90398484 0.11082282 -0.22936766 -0.39377195 -0.09105186 -0.2616509 -0.3768772 0.2879165 1.4438337 -0.6305226 0.08865477 0.22463532 1.2879598 -0.1365504 -0.98873854 -0.19095626 0.013031434 -0.20939726 0.39570346 1.0127844 0.4637405 0.83549714 -0.81416976 0.4126765 0.21919297 -0.23119904 0.5415806 0.67251456 -0.6928278 -1.0673068 0.4904995 0.4578305 0.7757524 -0.5723785 -1.4503676 -0.015714865 -0.27621558 -0.30278453 0.7178017 0.6029515 -0.030156258 0.7999409 -0.1164633 -0.320024 -0.90489745 0.045388706 1.2092161 0.11100199 1.4090703 -0.24293095 1.4671162 -0.104427256 0.04399584 0.92118144 0.57905334 0.46284628 1.4169518 -0.8002551 -0.9920255 1.6453016 0.13801558 0.12161541 0.3134961 -0.1722348 -1.350328 0.011329677 -0.11704719 0.5678505 1.053084 0.6883082 0.23253176 0.04382278 0.06765327 0.33160344 -1.0199873 0.6464689 0.43954322 -1.1412336 2.1596305 0.86285776 -0.5062193 0.28034818 0.47557053 0.24180022 0.47199503 -0.26798204 0.37182122 -0.11379544 1.2981381 0.50777924 0.957481 0.5116697 -0.816558 -0.104377285 -0.71791404 -0.7782621 -0.24933748 -0.07680668 -0.8014379 0.45278996 0.6353385 -0.27294216 1.0030857 1.5569015 0.10865254 0.0298288 -0.5465939 0.8280419 1.0803261 -0.5079614 0.4028902 -0.04935731 -0.4127896 -0.29257593 1.2033564 1.1365418 0.14871365 -0.39780784 0.17225502 -0.27518135 0.69468856 0.58040696 -0.12999699 1.0917789 0.41122422 0.26573047 1.0621421 -0.20461015 -0.45347425 0.9590841 0.87595856 0.75346637 0.50588614 -1.2164034 0.0677504 0.77133995 -1.098038 -0.94140804 0.30508417 -0.7978149 0.24253595 -0.2938295 0.28979558 0.8841571 0.3012292 0.45233127 0.24597642 -0.23375407 -0.07024145 0.0444039 -0.009284187 -0.4813429 0.5537252 -0.9010249 -0.6473967 0.32767904 -0.05010388 -0.16998906 0.2557666 0.050504457 -0.45753902 0.060694158 0.3509276 0.361162 0.88394564 1.3756622 0.48574302 0.13471664 0.0035332069 -0.8229927 0.05390548 -0.18909656 0.0076876357 0.12700804 -0.5657399 0.1846109 0.1623857 -0.6288945 0.8426892 0.001055859 1.1203513 0.14369005 -0.0819283 0.88530076 0.6924295 0.5244609 0.92119443 0.15193917 1.0048215 0.18260321 -0.031201508 -0.28873438 0.51888144 -0.72857565 -0.9894912 0.15353397 1.3471633 -0.7968712 -0.5794157 0.14660555 -0.10863206 0.8464546 1.2630817 -0.50705725 0.6849826 -0.93771315 0.5665294 -0.7611642 -0.28915906 0.81320035 1.4667889 -0.3723459	Dihydrogenphosphite is a monovalent inorganic anion obtained by deprotonation of phosphorous acid. It is a phosphite ion and a monovalent inorganic anion. It is a conjugate base of a phosphorous acid. It is a conjugate acid of a hydrogenphosphite.
12424886	-2.6119893 1.1919539 -1.4961256 -0.7169005 0.749617 -5.420351 -3.5006895 2.802035 -2.41074 2.3122904 4.4495587 -3.3635576 -0.84211236 2.7317584 3.3570905 -4.1445527 -0.37347543 -0.3928365 -6.431682 3.2141283 -5.8638268 -0.8027467 -0.44706377 -3.5785537 -0.025415592 -1.4018608 -0.94662887 3.1217103 -4.2767024 -2.4541984 -2.6485913 -1.3323354 0.09460157 3.8940098 -0.34722868 3.5259597 0.27330688 2.9116843 -0.53750366 -0.9370659 -1.2400973 0.77484846 3.2102878 1.0104767 -4.7928114 -1.2249225 5.868783 -2.6454873 -2.4898865 3.4722292 3.110872 2.1004257 3.6309001 2.4497538 -2.5466495 1.2693821 -3.4060576 -1.8549087 -3.6675575 -1.4728651 0.9701767 0.37324762 0.0432333 0.5032773 -3.9639766 2.4017997 -0.358253 0.28012645 0.7793178 1.7343109 0.38959196 0.46594203 -1.2975099 0.32765788 -2.085432 -2.9244654 -3.0480816 4.860939 4.224906 6.675099 2.2878842 -1.5592072 0.41413575 2.0219228 -1.6755258 -1.3700855 -1.3090641 0.21446738 5.156711 -0.047917187 -0.48729667 -3.0560532 -2.1924055 1.6292231 -0.0843526 1.0414166 3.289075 -2.20679 -4.0525227 1.9159449 -4.462348 0.17248616 -3.8192225 1.3082621 1.4833943 0.41047376 -0.31120265 -3.6901162 1.1129699 1.5141568 -6.070936 -1.2504715 -1.573123 -2.8622227 1.9172586 -0.1855309 3.4939864 2.1810904 -1.8323386 6.4900823 2.1969907 -0.27825466 -4.146212 -3.8746364 4.984553 -3.6344957 4.8599086 1.1824574 1.4024616 1.2173249 5.4337516 -1.4637023 -2.4272704 3.2906168 1.5585995 0.11654693 1.7052058 -4.0361323 0.85700965 2.6921136 -3.4680512 0.36700183 0.3071049 1.0874307 8.677783 -2.6184316 -3.0782557 3.2908611 -2.7948923 -0.14489114 6.778919 -5.372235 -1.8202158 -1.0014925 -0.8990118 0.41560265 1.6983032 -1.1722523 2.020189 -2.7521656 -1.0669677 -0.6875956 -4.4025164 1.171581 2.7835598 -2.4224594 5.688895 1.9060372 -3.6898508 -1.8221716 2.2641633 0.050595716 4.277616 -0.08771923 1.5273525 -1.4326859 5.1716666 2.0739794 -4.2687225 -2.9230194 3.8254406 4.1499033 -2.96896 0.43229383 2.5571187 3.501501 -2.8804777 2.424972 0.059186965 0.63171566 5.7624674 1.7599323 1.5862277 -0.24735124 -1.3038322 -3.2571766 3.5121078 1.4591538 -0.5252657 -0.83822894 -1.9429564 -8.524786 3.7491841 4.490637 0.9675387 2.1838317 0.20613816 -0.3288244 3.6008964 4.458957 -3.0178769 3.6642191 0.26550734 1.0734792 3.501053 0.8786826 -2.011855 0.46986207 -2.1017368 -2.0046442 -0.79671663 -4.233343 -5.3684506 -0.787556 -3.978374 -1.8758774 2.703137 0.90835655 0.9075812 0.46579263 0.14446025 7.654953 0.61721975 0.52821845 -0.8848459 0.52931017 0.4600222 0.8043552 -1.9425074 -0.36723664 0.19337142 -3.2341063 -1.714316 -0.15737331 -2.243363 -0.49851504 5.258002 -1.664626 -4.6417913 0.52543116 0.27047923 3.948038 4.1860356 -0.49827456 -4.2974863 -0.58086574 2.0833485 -3.0966775 0.36596307 -3.6452358 0.7246658 -2.0301838 -1.6093819 1.8444829 -2.0063317 -3.880567 -0.8381345 1.9555238 1.0309552 3.947815 1.3230196 -2.468429 0.45815423 6.500127 7.400141 -2.5271344 1.2955528 2.1858466 2.7503417 -1.9500396 -5.3465447 -4.9088287 -3.4759886 5.289407 6.7091966 -3.3317232 4.8291907 0.3162849 5.410063 1.4267603 5.648945 -1.817765 4.65912 -2.1827483 0.62878287 -2.4832165 -0.45851874 1.270671 2.2958415 2.5494218	Mesylmethyl(benzyl)sulfone is a member of the class of benzenes that is benzene substituted by a [(methanesulfonyl)methanesulfonyl]methyl group. It has a role as a metabolite. It is a sulfone and a member of benzenes.
31398	0.85564 2.5517743 -3.1628044 0.4996925 -2.3678684 -0.060867578 -1.0478197 0.23099011 0.62059844 -0.119259566 2.1209126 -1.9821444 0.17073338 3.5808783 -0.97754514 -0.22021723 2.698578 0.46136254 -2.091913 2.6859672 -2.1731582 -0.3448886 -2.391385 -0.51814926 -1.1382263 -1.0002903 -1.1170297 3.3883061 0.21204227 -1.7807751 -0.98316604 -1.2893655 1.3518729 2.292168 2.0632513 0.8543483 0.69908273 -0.44001746 0.6447089 0.38083762 -0.9559682 0.13168952 1.9157822 -1.0434718 -1.1374836 -0.89102983 1.9511454 -1.8104864 -1.1074467 -1.0093391 1.9942231 -0.09163254 0.47897488 1.2698777 -0.79894143 1.5110183 -0.84065765 -1.6994021 -0.74110806 -0.18686482 -0.27385426 0.60380673 -1.0976415 0.66583335 -1.1005626 1.3975769 1.2249888 1.983764 -0.48626244 1.1578119 0.12758201 0.77602154 1.3225834 -1.1608555 1.5046959 -1.9348986 -0.18945794 2.9414523 3.334962 2.51109 -0.63102937 -2.2285595 0.4582997 2.8851428 0.6401452 -1.865894 0.07390146 -0.69427115 5.262557 -3.8060286 0.33468604 -0.9322769 -0.8008919 0.35962468 -2.531834 2.0672898 -0.31131744 -0.9804182 -1.2444674 0.49073493 0.00036370754 -2.3676481 -2.3185785 0.011127561 1.3289549 -0.16254407 -0.07953213 -1.449096 -2.1217744 2.7666864 -1.1251471 -0.81534183 0.0075491965 -0.36544377 1.2141832 0.3414735 -0.614818 -0.53307736 1.709281 1.4236703 -0.66577876 -0.6463147 -2.2128806 -0.73158777 1.4103181 -1.8727245 3.0347178 2.1218219 0.34072417 2.7479923 2.114654 -0.8266617 -3.4406219 1.2592413 3.3513477 0.9784566 3.0019689 1.970919 1.5743161 2.4959717 0.28181115 0.34442854 -0.2787598 1.8945673 0.6806166 0.2692818 -2.7885833 3.2522275 0.3537053 -1.1445937 0.5863721 -1.2306204 -2.6155593 -0.3121053 -0.6089421 -0.6236064 2.0259507 0.21358739 -0.5442299 -0.9928068 -0.9069398 0.3861162 -4.6588306 -0.34973654 -1.0633397 -3.4167786 3.6465504 0.83934927 -1.899171 -0.89182615 -0.91945535 -0.590282 2.0324137 0.0888176 0.21176204 -1.2648313 -0.67564017 0.6342168 0.007705167 2.2348964 0.9519155 0.90634674 -1.6660057 -0.74689186 0.7638453 -0.22881363 -1.334805 2.4003878 -0.71558625 0.497077 2.5093405 1.1230637 2.7471697 -1.1288688 -1.0071185 0.8863347 2.0260084 -0.88601875 -0.18556662 0.27703798 1.0271575 -2.0874507 1.5268719 1.3675947 1.3249176 2.0244038 0.7981073 -2.252494 0.23710294 0.96737534 0.44318378 0.8195472 1.5801427 1.2177088 2.1562884 -0.14476444 -0.4600749 -1.0327628 -1.6588247 1.6124997 2.4654708 -3.165686 -1.0305722 -0.06811717 -1.6895247 -1.1099226 1.3691545 -2.5057425 -0.5985196 -1.7947077 1.3686657 0.6812241 2.0365603 0.21110545 0.048310637 0.4137464 0.5876596 0.6520418 0.7522651 -0.3267481 -1.6068709 -4.208 -2.6280572 1.0854764 -2.0077927 -1.4924557 2.8960633 1.2883382 -1.7232938 -1.3049172 1.9782745 1.6798335 1.8604895 -0.33827117 -1.5956134 0.50061727 1.8147418 -0.9382736 0.6141445 -1.1066864 -1.0560324 -0.04658559 -2.1972864 0.7687336 -2.9318445 -2.2544365 0.056376666 -0.4057502 1.462486 0.7332583 0.544259 -0.4434802 0.02952734 3.3317175 2.3293023 -1.6253684 0.5995109 -0.48554343 -2.3139474 -2.9186485 -3.820293 -1.944406 -1.7826129 1.233257 1.4589976 -1.8581108 -2.026889 0.47778594 0.855853 1.036846 -0.12436857 -0.3586516 2.6186917 -1.6156378 1.5096353 -1.8270587 1.3514298 -0.35640183 -1.1737031 0.87743354	N-chlorosuccinimide is a five-membered cyclic dicarboximide compound having a chloro substituent on the nitrogen atom. It is a pyrrolidinone and a dicarboximide. It derives from a succinimide.
119058136	-7.2752123 16.97743 9.48798 -1.6414932 1.481072 -48.11365 5.8414035 -1.5916314 29.269146 10.722997 -1.2670183 -11.905819 -24.023436 16.601025 13.016041 -6.803146 13.45049 -21.601744 -58.144608 27.52338 -14.297745 -36.63355 -27.111053 -11.676108 -21.752544 5.4717207 5.964288 15.07042 4.077588 -14.450226 6.206534 -4.620943 7.017633 21.3365 41.579906 -0.3481505 -12.865982 24.925522 5.478177 0.11823926 -26.732433 9.843015 -5.1270275 2.3730576 -7.1128983 -0.32199162 -2.6946638 17.467558 -2.2422047 51.41931 17.338476 -7.8831134 24.888956 3.3559403 37.589222 0.6402634 -9.975267 24.204214 -9.53627 -5.2128587 10.6098385 -17.673265 2.3842978 13.46781 -15.130826 -0.24310637 10.942242 10.330425 -1.8513228 -18.6686 1.4593046 11.094642 -25.565434 10.826613 0.02287446 -16.653004 -41.988537 27.293274 -1.7329721 6.15084 -23.473415 -17.145735 -13.24919 7.3355036 13.83717 -5.7167616 21.885778 6.0887084 19.329962 -8.320611 -3.329878 -0.4116856 -1.3462402 8.421837 -4.7794094 -12.202419 20.503973 7.499125 0.91941506 -9.271193 23.903723 -2.6033103 -33.31685 -1.1258554 22.651176 10.4765415 -3.309492 3.1200118 3.8325124 12.214685 -18.30111 15.652147 9.734463 -4.9258456 35.503292 -23.574617 -10.243282 13.015584 24.996508 19.636911 22.706726 8.714406 -27.505518 -8.916426 16.356209 -47.83925 39.942776 19.213926 -30.603996 19.518974 -0.23017146 10.127767 -30.6619 40.99944 51.451965 11.191039 12.3314295 -8.809531 37.681854 33.66113 -20.63594 -0.67004925 8.991767 10.610236 53.18195 -18.122086 -18.913042 39.520725 -31.272102 5.2780404 21.182318 10.500098 -23.249998 9.928278 -0.05709891 13.521317 44.904858 24.307076 47.99815 -10.865059 -44.792377 2.65165 -21.297989 -1.03443 14.341661 -6.253448 67.89104 18.95689 -27.254171 -0.5432143 19.606468 27.741732 19.690016 -5.293486 -8.182572 1.1253527 31.103882 30.912241 -7.6348524 -5.166524 -26.52548 5.731607 -23.830517 0.5602116 2.2097049 -9.520811 6.9842057 -19.509933 8.856072 -2.2437973 15.825141 13.004965 6.1702743 16.728178 2.3983116 17.43039 4.3432527 2.1871853 5.3675036 6.004867 2.627206 -3.6779544 13.472344 33.310318 12.964114 -2.2285993 -5.9287834 1.9652604 -1.1688896 19.62775 4.845526 -6.7487974 -18.66886 -9.98817 -12.910671 20.454903 -4.928995 0.6855422 11.324991 -14.716665 -5.7311773 -2.3028307 -1.3490229 23.240107 -10.118937 -23.54219 -23.587849 7.9207816 11.267665 12.204277 0.04254009 6.336706 6.7347317 3.6618907 -5.997344 3.454456 26.129406 -2.3641648 -34.17898 -15.226561 -7.925785 -2.9030635 -1.3034647 -6.206773 20.430918 6.3201213 4.3264995 -17.305798 -6.490049 -5.71556 8.608368 8.036231 -16.038086 14.296515 15.915409 20.333918 0.25985152 -35.633553 -15.483941 9.839721 -17.84309 -15.549298 6.0329475 -3.368758 4.9546366 -9.88585 16.991468 13.909122 24.97557 -5.2279806 2.8636408 0.6680718 3.049594 2.4083166 37.151646 33.617565 -4.2169476 -16.474249 17.81422 16.095734 0.6082643 -7.129775 5.8360405 1.3986518 23.976955 -21.911566 -14.61045 -9.928668 29.970634 8.391568 11.979884 -14.697556 42.078747 -4.2000294 10.53508 -36.50898 -6.289021 -9.472563 20.16317 9.108121	[4)-[beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-D-Galp-(1->3)]-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->]n is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached an N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Desialylated polysaccharide of Streptococcus suis serotype 1/2.
11247802	-4.9499183 7.760308 -7.2075853 0.61931336 -2.7471008 -8.257927 -7.140419 1.9527222 -0.16882716 4.3578954 3.126374 -8.267207 -1.7531188 12.096452 1.9256245 -1.7297003 6.380503 3.6971574 -13.527257 4.5614896 -6.6755066 -3.2678146 -3.4996734 -5.8243537 -2.3852863 -0.40202194 -2.0056767 8.746231 -3.9909227 -7.2179403 -2.5262518 -3.5758753 4.3001194 7.050319 4.228448 3.7456813 0.7155653 0.9470423 -4.4430976 -0.8837027 -0.82462025 4.7127023 2.720348 -4.237625 -5.2813272 -4.1139746 8.1050825 -0.6298635 1.3588629 1.6808717 7.1178184 -2.9171276 5.403084 3.647893 -3.0370522 -0.55261993 -4.9209175 -4.076995 -6.7703614 -0.98964536 0.68412554 1.6537038 -1.5073489 6.3527784 -4.2890396 -0.52582884 0.4921974 6.2174563 -2.1694474 2.5522597 -2.3722286 4.002945 -5.6498055 -1.8175774 1.0440859 -4.313036 -6.1716723 10.097099 9.441872 11.293974 2.3475268 -5.437969 3.7584944 6.685011 -4.2459016 -1.4875157 5.427383 -1.5036781 10.8782835 -7.3631196 -3.1671526 -6.2316055 0.030112553 1.8277075 -3.6375728 7.026746 -0.7159028 1.2343756 -5.8397636 0.062080637 -3.8113563 -5.9133487 -9.424484 0.53068197 10.074688 0.40531766 2.6310048 -5.8307023 -2.4032211 7.7881694 -3.2073324 -5.54206 -6.990461 -5.7648954 13.275183 -5.7181854 5.625563 1.3143157 4.5736065 8.722154 0.87735707 -1.6329862 -11.634651 -1.4438741 11.967222 -10.096234 12.583199 5.3917265 0.7628154 7.065459 7.1808586 -2.752651 -12.682002 5.0409184 15.712696 3.791026 2.56279 -2.9716454 3.6540453 10.621167 -3.6743774 -2.7887175 -0.6510369 6.5600686 13.726036 -1.8870039 -5.6626463 8.179084 -8.434234 0.048723027 10.5680895 -4.6374936 -20.645435 1.8542855 -2.8654337 -2.744328 8.411464 1.4295194 3.2441378 -11.552687 -2.4112716 0.6925681 -14.412969 -2.6746228 3.335461 -6.9353995 18.386015 7.5442533 -7.008849 -6.3203883 -1.2923001 0.5346823 11.085651 -2.700083 2.6307323 -6.256068 4.31607 5.2835193 -5.038676 4.7909503 4.71324 -0.78950894 -5.983463 -5.317806 6.5955343 -5.972617 -7.3600054 8.657022 -0.16525733 -1.877387 12.690836 -0.056409214 0.36515534 -3.4275377 -4.253069 0.8651071 3.257813 -1.6053768 -1.1544001 0.6677639 3.9651515 -12.972707 3.0669746 6.3598614 2.7949243 5.078154 2.518914 -7.288686 7.2695174 3.0733392 3.2599614 8.201769 3.9056606 4.2631154 6.907008 4.1368885 0.243364 3.7476609 -5.446356 -3.433924 5.4123263 -17.861004 -4.7625732 -5.6051803 -13.09598 -4.116071 5.2688036 -7.0529027 1.1313101 -4.4392757 2.6255312 9.33037 4.760147 -0.86664015 -3.693726 -1.58465 0.30869055 0.83120334 1.5080862 -2.5016782 1.1335808 -11.840851 -7.2284894 0.9489924 -1.7068225 -3.9679751 5.2019224 0.6559906 -3.8657136 0.6275347 9.772861 8.618211 2.5907726 1.2940068 -6.3834057 3.0869882 5.596496 -8.066074 0.32399735 -6.204519 -3.3445272 -4.1371474 -13.368096 3.502956 -10.493909 -1.0899525 -2.3344529 1.1511943 3.8533978 5.8450127 4.660329 -5.8128033 -1.0624462 11.456542 13.031352 -5.9379888 4.788286 4.3712697 -4.3759837 -6.3102055 -12.525657 -9.10042 -7.6368203 9.085501 5.631516 -6.6718507 -0.47223565 0.4222436 9.576599 0.36949667 0.2527424 -3.2056687 14.783581 -5.0128202 1.8625546 -7.4245763 3.5765872 0.33657134 0.1484384 4.7390733	Fumiquinazoline A is a fumiquinazoline that consists of imidazoindole and pyrazinoquinazoline units connected by a methylene group. It is a fumiquinazoline, an imidazoindole and a pyrazinoquinazoline.
10965117	-0.8064401 5.636815 2.284711 -3.368378 -3.2085402 -7.1283574 -2.382439 0.95381206 -1.0488914 1.618818 3.7206547 -5.080697 -1.8306848 0.7565737 -0.6739031 0.24415013 -0.15460786 -0.97013545 -8.176932 3.0835576 -4.3171268 -5.1002603 -2.123989 -4.140528 -2.510669 1.991217 1.9849044 3.3622792 -1.6647769 -4.5697894 0.5595308 -3.5514464 -1.2111832 2.886089 4.0092406 4.161672 -2.0749176 3.8639505 -2.3889976 3.2871256 -3.0301535 -0.8611328 -0.7753349 -1.5161711 -2.1985395 1.6261036 -0.034681603 2.9878001 -1.9691298 4.7741218 3.6200247 1.0875652 1.4404196 1.1688194 2.6888075 0.28816253 1.8502054 2.575267 -1.0753517 -1.9066203 -0.46325505 -4.2436295 3.344853 3.9544587 -1.4699993 0.089119524 3.1579335 0.6977797 -1.5320851 1.1004388 1.0707365 4.264833 -2.080744 0.63953614 -2.4841945 -0.852082 -2.5632994 1.6409737 0.31369278 2.1299307 -3.2059975 -3.109294 -0.09151475 1.6784202 2.2978852 -3.4930038 3.4343095 2.9626462 5.5844274 0.28329176 0.035523467 -2.6638377 -0.06732734 1.5413381 1.6661553 3.591219 0.45701364 1.1481133 -2.4311013 0.5348343 3.3400352 0.412633 -3.8143528 -3.9645011 0.33017376 -2.8047936 -3.6666968 4.621387 -0.028510727 1.1937735 -1.1904657 -3.2710102 -2.1623654 -0.9047393 3.3102 -1.926308 -2.6852026 2.4522636 1.9135302 3.1347268 1.5760448 2.264669 -5.2668147 -0.13389394 0.45903242 -2.0781932 3.6883273 6.0144873 -1.964192 1.298059 2.5202887 2.5331686 -4.1050477 2.8558528 5.400858 -0.7457315 -0.6874763 -0.054241583 8.222468 0.2752052 -3.1289585 -0.42731458 0.31545502 3.4262767 6.114116 -6.7711897 -1.3166313 2.9667354 -1.1292123 1.2603347 1.0762691 0.6703645 -5.583416 1.0487746 1.7091404 1.7187096 4.8115864 3.7419586 4.6813726 -1.2382853 -3.9976373 0.30460095 -1.3729854 -3.095204 0.9193649 -0.07244452 6.850339 -0.42764175 -1.6599256 2.5662806 -0.1749041 4.283997 2.2169755 -2.0054076 -2.8816164 0.7130548 7.0070815 6.5175104 -2.9514627 -5.2260923 -1.7065747 -1.3716102 -4.994051 2.3045156 1.7786654 -0.28095198 0.6843273 0.216175 2.7933247 2.0154438 2.2907822 4.3669252 0.92865884 -1.0203995 0.8191245 2.2364712 2.8674495 1.6287358 -0.5243283 -0.961115 -0.4252699 1.478483 2.751523 2.156804 3.2780406 -0.7845648 -0.84695244 0.64537764 2.0249593 1.5264437 3.739497 -0.8184042 -0.48228556 0.4413801 -0.46295035 1.990319 -2.7453709 0.6111983 4.107093 -1.8614504 -1.0473 1.405864 0.017693667 3.4008367 -4.8641047 -0.437562 -1.9963802 2.9562483 -3.0696738 2.9300547 0.933109 1.705104 -1.7678404 0.30843002 2.2114701 -3.033566 1.4827497 -0.17562498 -3.7309775 -2.4272776 -0.44095218 -0.4648734 0.8219323 -0.94444275 5.2181597 0.4099508 -2.6804774 -0.55108774 -1.3541625 1.952582 4.0753393 1.6938154 -0.47227445 2.79758 0.788634 -2.0106785 1.4591446 -2.2500212 -0.87429655 2.2688842 0.7938269 -3.814684 0.4065335 -0.79986775 0.6616921 0.9260768 2.5776808 0.14175856 3.504203 -4.2609982 1.3258462 -0.05890426 -3.3482585 -0.25694734 6.2966127 5.8913527 -1.2504253 -3.635921 0.3689731 0.6771347 -1.0058361 1.1883049 0.3217927 0.7603289 5.852698 -1.4322805 -2.1963825 1.1992148 4.538366 2.112393 3.0551856 -0.9672861 5.7594695 -4.81825 -0.89185315 -5.75875 -1.8762056 0.50483114 3.7380545 2.7061079	Keto-L-tagatose is the straight-chain keto form of L-tagatose. It has a role as a bacterial xenobiotic metabolite. It is an enantiomer of a keto-D-tagatose.
21145098	0.21511081 2.9486492 -1.3164191 -1.6127498 -1.8761109 -3.3795779 -3.933689 0.4120829 0.8138827 0.60520715 2.8025599 -2.3559515 0.12508562 1.8000731 -0.15304568 -1.5011555 3.1211104 0.1948606 -6.623425 1.661482 -2.4621 -5.2310987 -1.8810562 -1.0145109 -1.349946 1.0653522 -0.5978145 4.3232784 0.79953253 -3.9449477 -2.373209 -4.287457 2.8948133 4.7444725 1.6563776 3.007763 0.47076935 2.615246 0.9058587 1.9005902 -2.4668887 -1.7887089 3.2356129 -3.3047078 -1.3223405 -1.4599568 0.61715996 -2.8396356 -1.81037 0.20523092 3.5375366 -0.14622107 4.258044 2.9388113 1.8540806 4.5410757 -1.7597566 -1.1853836 -1.7714947 -0.5981498 3.0168252 -0.98880434 -1.548327 2.562147 -0.9160565 0.1733667 3.2233717 3.4924295 0.2533942 1.0816324 1.1447994 1.465841 -1.6230979 -1.3800712 -0.7971697 -1.4240369 0.5960534 2.0745986 2.8850214 4.364557 0.24833106 -2.7573016 0.54005176 1.736966 0.41282544 -2.3056605 -0.6248442 1.8776295 2.5256367 -0.37073374 -0.16306782 0.1648122 -0.34307668 0.719155 -2.1563225 2.9168346 0.2317634 0.8557122 -2.860211 -0.799615 1.948886 -2.5325353 -3.988515 -1.2972754 0.34141225 0.7496878 0.18563391 -1.6986722 -0.62455904 2.5635674 -1.6212922 -1.4267784 -0.6723183 -1.778147 2.0235746 0.6909143 1.1908419 -1.3122611 0.74883443 1.9485104 2.1822844 -3.427688 -2.675101 -1.8753554 1.1715084 -2.6676917 3.584176 0.7358899 -0.02808687 1.7650229 1.3135042 -1.4344549 -3.6935847 2.9346533 5.2130036 2.9581356 1.3305624 0.70588714 4.3547935 1.8257322 0.9031241 -0.7586238 -0.7172625 1.3488706 2.4188895 -4.1245394 -2.4430077 2.5457702 -1.1966517 -1.7646627 0.5964404 -0.6428575 -4.216987 -0.375246 0.9493804 0.0039700363 4.5596895 0.29962695 -0.9967893 -0.7922503 -1.2710346 1.2981788 -1.7546579 -2.619262 -0.33796474 -2.8292463 6.191923 2.3188214 -4.513068 -1.3348083 -1.5288148 1.3747625 2.7562335 -1.4163816 0.59551 -2.545706 1.7216696 -0.3265958 0.04375249 0.38290727 1.1974515 0.7779484 -3.8864236 -1.6204662 1.5215749 0.47472268 -5.859803 4.044247 1.4964658 0.5282186 5.0987697 2.6942916 -0.024011403 0.0028021932 -1.7624209 -0.6222265 4.16203 -1.8436092 -0.039247885 -1.4352335 -1.8532562 -3.1123831 0.8197377 3.616429 -0.40823427 0.2079713 1.5355326 -1.5635142 2.4708645 0.7749592 -2.171694 3.0152311 1.7595496 -2.2904778 3.1456957 -1.1107763 -2.9958203 -1.6667165 -0.4677741 1.9349837 2.6256638 -3.752023 -2.2381072 1.6408564 -2.085109 -1.9669702 1.7878449 -3.206139 1.5954765 -1.3486782 2.1305819 2.682506 2.0613596 -1.5521257 1.2025185 0.8518843 2.8194575 -1.0408015 -2.373486 -0.2640075 -0.21742749 -1.5753113 -3.4257717 2.0658448 -1.3549333 -3.357708 2.6541386 1.2974778 -3.4755454 -3.0162888 3.2605937 2.5582855 -0.9714867 -0.017737374 -1.304501 -0.26998478 3.579165 0.52000564 1.2668986 -2.7627532 0.46416146 -1.7657738 0.108921245 1.2935903 -1.9348757 -1.2398176 0.3551313 -0.059896104 1.0856569 -0.6201724 0.86850303 -0.7487712 1.9949732 5.909952 4.3874574 -1.8157554 1.7224586 3.4074457 -2.8698993 -1.5125346 -5.303547 -2.049943 -1.1712008 1.8900099 1.3412502 -0.015093688 -1.7408388 0.12610565 1.733138 -1.0785607 3.8808086 1.8877388 3.2377498 -1.9302672 1.0573382 -2.362009 2.9215734 1.6354058 2.0858562 2.3605638	2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate is the conjugate base of 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid; major species at pH 7.3. It is a monocarboxylic acid anion and an organochlorine compound. It derives from a but-2-en-4-olide. It is a conjugate base of a 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid.
1745308	-1.005674 1.9084669 -0.25649223 -2.785125 0.93873465 -5.0796924 -1.0260216 1.1638832 -2.6413646 1.9164531 1.7869148 -4.4215217 0.6606135 -1.239776 -0.17871341 -2.0147512 0.36798123 -2.0107148 -4.879217 2.4726577 -3.2663658 -2.7220156 -2.195881 -4.850905 -1.3016918 2.3873758 1.7048553 3.4243407 -2.4583893 -4.580275 -1.1797352 -1.8168817 0.3898781 5.2744923 2.5372891 2.0202105 -3.46505 3.0665057 1.6108342 4.870152 -1.2662776 -0.30234426 -0.39755568 1.0370023 -5.0734315 -0.7294679 0.07654964 1.1140455 -1.5128267 3.1751263 2.4369228 0.38794023 0.89619726 2.8989391 3.5827913 -0.4475876 1.5956873 0.9330934 -0.6640515 -1.919796 -0.5403011 -2.696676 3.076806 3.767833 -3.5802 2.114872 1.7309587 2.1049454 -1.3147556 0.7240227 1.5159042 2.771306 -4.451727 -0.10180679 -2.0268013 -0.856061 -2.7212837 -1.378911 -0.059039272 2.364392 -4.385058 -1.4886069 -2.486249 4.0760493 2.3253376 -2.6405025 -1.7478654 1.9552903 1.632362 0.76062775 -1.18003 1.6815652 -0.26945597 3.3341587 -0.9833612 -0.45555708 -0.3265386 -1.8454217 -1.1588383 1.007915 1.2957094 1.9765793 -1.4450538 -1.0885047 -0.22163874 -1.5154468 -0.7252036 0.723488 -0.6337727 3.8380594 -2.273916 -1.7273737 -3.4770737 0.63931227 -0.31427944 -2.2971559 1.6726248 2.308049 1.9593916 3.2039475 0.66669154 1.0168669 -1.5139633 -0.8055713 1.1900839 -2.9746537 5.9512544 4.055202 -1.2021501 1.0729262 4.652734 0.52403194 -2.899234 4.7537823 1.8139436 -0.913336 -1.8092701 0.35857326 6.4836516 0.9222747 -0.3559625 -1.6449102 1.0655639 3.7761667 5.403966 -3.662823 -1.6119235 3.4816892 -3.5082684 0.58241856 0.20963392 0.014595047 -1.9977566 1.1774737 -0.27191484 -0.6991955 2.4578633 1.8082658 3.9483697 -2.0379853 -6.1205287 0.26032367 -1.2033548 -3.4763582 1.1665615 -2.9530618 5.118141 3.6751103 -3.2358696 0.036355212 -1.6272612 2.1844187 0.95056176 1.00981 0.61955243 -2.1671195 6.120412 4.6509323 -4.439369 -6.162803 3.0730028 -1.9358609 -2.3028374 1.4374504 3.1001382 2.1424234 -2.8822744 -1.2764317 2.7431087 2.90422 4.8910933 3.1518986 1.1034898 -2.5427582 -2.4249127 1.2863489 1.2613742 1.2951212 2.417438 -1.4207935 -3.3969305 -2.3749094 0.57194436 3.1704228 -1.8938568 -1.58087 2.5420964 1.6087263 2.5069938 1.7828952 -0.53404284 0.85053056 0.5204774 -1.242212 3.4658484 1.9465379 -4.1584845 -0.22643831 2.5910542 0.15296265 -0.34481347 1.4854501 -2.7680473 2.2339733 -6.2610126 0.79113203 -1.4355006 0.2888706 -3.3505156 2.6250997 0.37088287 1.4515573 -4.714199 -1.271182 0.783007 2.0344517 2.927612 -0.48684233 -0.24810809 0.3916269 2.194029 1.5621358 0.41695085 -0.79955065 0.09512509 -2.94941 1.7507448 -1.5731891 -2.291803 0.976774 4.1226816 0.532353 -1.078114 2.599904 -1.0096685 0.80318034 4.2251678 -3.4240544 0.34597623 -0.80348617 1.6915988 -3.168581 -2.3358505 -1.8740562 1.2061636 1.0513142 3.4449093 1.9564962 4.356824 -1.5941007 -1.6579131 -0.41881698 3.5463307 3.4956276 3.1026225 -0.7461782 -0.40018106 -0.45802504 -0.8974696 -1.9296442 -2.5187469 -1.2613862 -0.034890473 0.86798203 3.195001 0.1301233 0.711079 0.49461555 1.6609426 -0.7004807 6.2667427 -1.059326 1.985525 -1.9492726 -0.5954655 -3.1043284 0.749048 0.37241745 2.943171 1.0997227	N-carbamoyl-L-methionine is an N-carbamoyl-L-alpha-amino acid derived from L-methionine. It is a N-carbamoyl-L-alpha-amino acid and a L-methionine derivative. It is a conjugate acid of a N-carbamoyl-L-methioninate. It is an enantiomer of a N-carbamoyl-D-methionine.
23652018	0.23682597 3.7249877 -0.120918274 -4.8479548 -2.6536722 -6.43003 -1.1104088 2.9598732 -3.4611561 3.5408175 2.293514 -6.088348 1.5811262 -1.1190367 -1.6339043 -2.632367 1.8573037 1.1760557 -6.4862547 2.99056 -3.8690882 -4.4730344 -1.455494 -8.80863 -3.1906784 2.0909164 1.5650337 6.0197806 -3.4165797 -4.4735365 -1.2396376 -3.0776725 0.0009987205 5.738368 3.8481226 4.589534 -3.3496463 8.252688 0.41910937 7.2375317 -2.5053 -1.5250773 0.4444129 -1.181494 -5.9987054 -0.88422 -1.4006311 1.3511068 -2.1887677 4.6479945 5.735385 1.5336672 2.6590936 4.497288 4.588243 -0.86456627 0.9736199 -0.16379577 0.4764505 -1.772178 -1.3055906 -6.407424 0.4833162 8.109625 -0.7978775 2.813614 1.9182174 0.11738875 4.147008 0.54195684 2.212709 3.679995 -4.7453184 2.062238 -2.5848994 -2.56304 -5.0453434 3.108815 1.102272 3.912864 -6.2105117 -3.4326015 -1.094419 4.792615 3.649167 -2.9022222 -0.70849067 2.9548008 6.5206547 -1.0468409 0.20142467 3.43452 2.6944497 3.8668098 -0.69601953 0.5552181 1.8142807 -2.6973403 0.3014232 1.4986808 4.0060053 0.22311091 -5.350317 -3.7729266 -4.742727 1.516419 -2.6672924 -1.0215929 0.73438364 5.978668 -1.7707258 -0.2673155 -6.123276 0.21529256 -0.34461388 -0.9325981 0.8567709 3.0687819 3.06994 5.013911 4.740782 1.4578834 -3.6990366 -2.1703877 1.4732041 -7.1355286 6.3488636 6.6670647 -0.9777509 2.3842762 6.6986485 -2.1364853 -5.871718 4.3985553 5.7471595 -0.33131883 0.63813835 2.2037446 11.849171 -0.1699116 -4.608497 0.13491172 -1.091158 4.471541 8.350627 -10.9684925 -3.2553337 5.130591 -4.3204265 2.7387886 0.60312426 -0.93170834 -5.858973 2.70331 0.62319654 1.936046 6.38279 6.4830036 8.655702 -1.0769298 -8.825699 2.1171148 -1.7734259 -5.4939337 1.1746769 -2.7793865 7.6059475 6.632088 -5.1744127 3.4136264 1.1523054 4.811174 0.5258634 1.7081772 -0.6231335 -1.6909188 10.38459 5.768839 -6.507789 -7.9552083 4.571262 -1.3534987 -5.0986156 1.5812869 5.467521 2.0594625 -6.024415 1.0843754 3.9257839 4.833664 4.58112 7.619405 1.5386865 -2.5915453 -2.001399 0.21194984 4.952764 3.9049606 2.7715244 -0.015612476 -6.903317 -0.3212304 2.7223604 4.575998 -0.8305691 -4.3893695 3.1660864 1.2785813 3.1045303 3.5351088 -0.93648756 0.7755426 1.6203448 -5.0194845 3.6755702 -0.753617 -6.392164 -2.5569003 7.9343166 -0.74711496 -1.3919561 5.512621 -4.954666 4.9486322 -12.243383 1.9082096 -2.8907156 4.2825937 -5.253029 4.3403764 1.3375216 2.9642236 -4.6376524 -4.3466115 1.8204426 1.8297875 5.71977 -0.87736917 -3.976162 -0.8657837 -0.11307888 0.516893 0.57600963 -1.8676229 0.5443496 -2.3495293 0.30446792 -1.542451 -4.0399437 1.5972867 5.1594663 0.64573663 -2.3570137 1.2026122 0.51009 -0.6190765 4.641108 -4.3300304 -1.5124872 -1.6507022 0.3104142 -5.820783 -0.14430216 -3.3019264 0.98948914 0.71008277 2.0546167 -2.518907 3.8247926 -3.6713371 -4.508464 -0.6612985 3.1286151 4.042646 2.5004766 3.0829356 -3.1540635 -2.542641 1.4794288 -2.8477633 -7.162002 0.06502536 -1.1284242 -1.1461234 4.008047 0.07987036 1.5350202 -1.239341 3.8374612 1.4743689 8.062283 -0.44216573 4.8563333 -1.7223343 -0.096080035 -5.7604566 2.8384027 -0.9701388 4.7918997 5.3850913	Tensyuic acid E is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 7-(methoxycarbonyl)heptanyl group. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, a methyl ester and a dicarboxylic acid.
118797954	3.9038477 6.5567074 3.9651024 -16.561575 3.7436366 -10.0103855 -4.8104854 11.409502 -11.459811 5.7401147 9.94725 -18.593908 1.2933174 -6.393159 -4.459328 -8.189878 -5.5031066 8.64051 -16.80726 -1.1672442 -13.072948 -8.147022 -0.7992061 -25.972261 -4.6016407 15.6699 2.1055074 15.263781 -11.320153 -10.57695 3.361631 -10.676965 -2.874264 11.6466465 13.149312 11.671863 -11.650595 26.476904 -5.716287 14.607812 -4.556459 -18.966263 -1.5040166 -3.9953413 -19.513384 -1.4581604 -5.9953427 8.10561 -1.2751049 15.418568 13.030484 7.052205 10.780346 10.814627 9.6018715 -13.891952 5.1172333 -1.1648046 1.1472499 -6.2092395 -4.404038 -21.9973 5.307171 24.918432 11.373334 1.6012148 -0.31436613 -1.8730536 4.0047812 -3.102194 -2.375399 -3.1167397 -9.062123 11.073003 -5.192781 0.4422446 -1.6393836 11.049311 1.977765 3.06476 -15.051016 -3.170708 0.7352118 14.01718 5.723986 -2.3383324 8.636056 6.135518 25.104546 -9.717324 5.0511074 12.055807 9.216408 -2.3928838 3.0280023 0.36263618 1.2526103 1.5485121 8.185313 15.841973 10.171701 10.108453 -9.889484 -2.0586138 -15.491112 8.727765 1.5975975 6.190823 6.0763197 17.669888 -10.032718 9.491761 -15.569746 -3.175149 3.6339164 -3.6404002 -2.9063218 8.803298 11.649486 19.704903 21.581045 9.192144 -15.7188835 -0.12081002 6.8353343 -26.206278 13.8189745 21.652512 2.4451723 10.0239 23.298443 -12.384771 -8.368384 9.437876 12.529449 -6.102997 7.7983313 5.5168076 27.302172 -3.9359195 -14.244818 2.1289432 1.7692119 10.380014 21.365011 -29.570572 -9.787046 20.430561 -15.739541 3.1174233 5.820799 -0.8547362 -13.638386 7.3572135 -9.845077 5.49932 11.822057 20.007582 27.825487 -0.9802206 -18.242332 3.2378054 -11.917403 -15.742186 13.818852 3.1846077 12.648729 17.103611 -8.694988 13.974521 6.817807 18.288279 -3.472236 1.0248137 -6.4527946 -2.8782256 27.230957 12.945238 -26.85378 -29.160097 2.8296976 2.4458137 -9.249483 4.7266383 14.989066 9.213173 -3.1444795 1.833879 11.431538 19.38356 5.320761 24.567234 -7.6922026 -2.302918 -0.876547 2.3350115 0.82530844 13.972726 10.255789 2.8169074 -12.182209 -1.9203593 7.774112 8.085505 3.3351564 -16.350475 1.497791 1.1245872 0.52733344 1.4910102 -6.6078544 -2.767416 9.332681 -16.680721 -0.7037992 0.062217437 -14.796915 -2.614468 16.223764 -7.5830326 -6.6245985 10.349699 -9.633818 9.246768 -35.171192 4.0665917 -10.159435 1.634632 -14.003712 16.53421 -0.95770335 2.7776918 -12.310036 -8.626396 3.4444528 0.22019815 20.986507 2.1257617 -8.149127 3.116682 -2.2469096 -6.2385406 7.6799173 -5.4865685 8.654443 7.7392373 4.1208057 -6.8063064 -8.744809 13.990165 11.775051 -1.4957156 -1.6378642 5.247613 1.9593354 -7.3559203 11.118611 -13.952596 -13.078061 -7.0071454 3.0061545 -10.983566 -1.026909 -7.367981 11.657392 0.20329775 1.9358745 -11.72052 16.162449 -6.6752896 -9.422863 -8.765707 1.0743198 3.5974104 3.62067 20.1371 -8.136379 -7.7823367 13.921643 -8.184078 -11.038199 -1.3836135 -4.92433 -3.3205256 18.573696 7.410985 1.6162777 0.17093399 13.366682 10.618213 17.358934 4.955032 12.513202 -2.1580753 5.0478163 -16.846579 10.14512 -0.6062733 8.582783 10.677403	N-hexacosanoyl-14-methylhexadecasphinganine is a ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a hexacosanoic acid.
135884481	2.7310877 12.669772 0.9471572 0.034034 3.589766 -15.240872 -1.5369605 8.856521 9.422233 4.1442423 6.9188156 -9.811547 -4.299238 11.909787 2.763174 -4.2360697 2.4996355 -1.5685978 -20.502834 7.9718285 -9.924027 -10.162645 -12.5172615 -4.0002537 -9.704388 1.522815 -2.4989357 6.632873 -0.88225186 -7.539588 0.29656643 0.60010695 3.7178864 6.2691965 13.420669 2.0596929 1.1133085 7.1036854 1.4167691 -3.5124788 -6.308477 2.5106454 -3.2345176 -4.492352 -7.437315 1.7821563 4.1174893 1.1601149 0.08100107 2.94992 11.648899 -3.9327145 5.912158 5.733095 9.412127 -4.0189223 -1.5902731 -3.2148328 -8.002712 -4.8505816 2.253638 -3.2555714 4.275174 4.395186 -4.2202044 0.7338965 2.4351714 3.7731433 2.1022968 -0.7514225 1.7801738 2.673765 -11.020534 1.5078318 -1.1905491 0.22452763 -10.527714 8.106084 3.5574474 3.8159354 -2.8492067 -8.168668 0.18969107 3.0180721 -2.0776799 -0.031721905 9.763065 5.0927653 6.3145685 -6.0655994 -3.0114076 -2.284307 2.5655923 -0.7762629 -5.6134315 0.54406136 8.246215 -1.1230601 2.2128134 -0.46289614 4.279854 2.2909975 -10.72394 0.035944022 3.6345654 -2.2381957 4.601522 -0.52084196 3.429876 9.005969 -8.712517 -1.7448099 -2.150133 -2.3259394 13.685619 -1.5141636 -0.535486 -1.6266999 10.543257 6.5011783 11.374385 -1.60001 -18.69093 -1.2541361 7.3666315 -11.240973 17.090803 7.151077 -1.9092708 10.524382 4.1532454 2.287002 -11.571266 9.736228 18.837788 2.561131 8.7588005 -0.79160094 12.99447 11.3301325 1.5258714 -3.821354 2.2509692 7.8996277 15.801628 -5.0534973 -2.9360218 16.217365 -11.864397 0.9592388 10.362746 2.7813025 -18.28357 -1.5214505 -1.8004584 3.7166743 13.698132 9.440639 9.604586 -6.237607 -4.9941645 0.533285 -14.650556 -3.5961285 4.492888 -9.44529 19.507446 5.2179694 -7.209778 -2.2253845 4.5361776 2.9783208 9.189977 -6.777054 0.9808339 -2.8117447 9.970088 2.794687 7.2399893 3.3557746 -4.237768 0.3869613 -2.780472 -4.3452272 6.4262767 -4.344612 0.5743324 -2.758391 1.7047803 -5.35646 10.196492 4.7628965 1.0574666 -0.4606179 -5.8987203 4.1588826 0.52492785 -4.886424 -4.266694 -1.2764953 -2.6059613 -6.5686903 6.81857 10.068939 5.3655777 4.570079 0.9560969 -4.3469453 7.503395 7.812406 2.5981178 2.9986553 -2.0865905 6.3817625 -1.2331586 6.3770432 2.1208515 5.824804 4.442529 -2.635653 -3.073724 -13.254983 -4.290689 2.6346362 -6.174307 -9.533535 -2.6654322 -5.7346735 3.3757615 -4.385563 -1.9040356 6.222269 0.013934135 0.53446984 -2.2643433 -0.6706266 9.772921 -2.4059062 -0.8571554 -3.035319 2.5255702 -6.223391 -4.388266 -2.892114 6.7618685 -0.9531509 2.0949142 -3.153099 0.59048533 -1.8550073 5.795016 3.870293 3.0825365 2.2407465 1.6223019 7.930278 -1.2688856 -12.8428135 -3.6770446 -1.4965279 -2.8404388 -3.0505977 -1.4323404 2.1597574 1.4738393 -2.7745059 2.21151 1.8641249 2.156456 -0.78161556 1.4803679 5.61276 5.8343534 -3.5465317 12.812427 5.2509127 4.2411094 -8.09027 0.7882748 2.691484 4.0138855 -7.616003 -4.278726 -0.31482357 5.568858 -8.494184 -1.4670339 -5.677603 3.3982244 -3.2376204 3.6095355 -2.0693321 9.496946 -4.950205 2.1974437 -6.53559 -4.670408 2.4230087 1.3965614 4.0199122	GDP(2-) is an organophosphate oxoanion arising from deprotonation of two of the the three diphosphate OH groups of guanosine 5'-diphosphate. It is a conjugate base of a GDP. It is a conjugate acid of a GDP(3-).
6826	-0.9192692 3.0483987 -1.2335223 -2.7096572 0.49349174 -3.5738153 -3.6323702 1.063213 -1.7719542 0.5466935 3.1241724 -1.7758975 1.2383382 2.3907633 1.8250402 -1.3583736 2.0663679 -0.27213788 -4.8299294 3.2941592 -1.633774 -1.653105 0.1364223 -3.3859656 -0.4719962 -2.4235091 0.16747677 2.7734783 -0.68044627 -3.7060037 0.09635644 -1.4528512 0.6572764 3.019038 0.5669842 3.652194 0.9523584 2.7511487 0.9438629 0.69076174 -1.5971458 2.5576172 0.550923 -2.0739229 -0.77808976 -2.1493664 2.7339766 -1.212646 -0.4891429 2.9494002 4.3948803 -0.3325338 1.6864961 2.0500937 -0.3626549 -0.91995436 0.11371351 -2.0452733 -2.8508983 -0.2461282 0.20367931 0.32648453 0.39844182 2.0758092 -1.367013 1.8613921 0.025270171 0.72147065 -0.18409842 1.5491983 -0.5410046 2.0367625 -2.5202157 1.2519999 -1.4836138 -0.026591346 -3.8802354 2.7290475 2.7343493 5.0513062 -0.4928767 -2.219843 -0.030775368 2.1128578 -0.27253616 -2.3250384 -1.0569768 -1.9537876 3.848415 0.0126659535 -1.6016036 -1.848372 0.26113442 2.963851 1.058612 0.9262122 0.8580764 -0.41594505 -2.3442702 -0.6449994 -1.3006529 -1.927937 -2.506584 -2.0311506 1.5467932 0.46181273 0.008590795 -4.8928766 0.4546253 1.5096753 -1.6287823 -3.047436 -3.4487681 -0.41930276 2.777629 -1.7429333 2.1845553 2.11792 -0.14818591 1.9012053 1.2868332 -1.1075485 -1.7874737 -1.0438616 4.3239303 -4.0769515 3.7759123 1.3439648 0.482482 1.3922826 3.1391764 0.08915463 -4.431351 3.9561505 1.8758864 1.3842906 -2.354928 -2.7749841 1.822242 3.9080784 -0.91893816 -1.099853 -1.8514844 0.45915812 4.762594 -4.1739197 -1.3348236 1.7938905 -3.279076 1.3399248 3.7051084 -1.7452958 -5.3700175 2.502332 0.0029792115 -0.6427047 1.6046665 -0.5276092 1.755384 -4.4023285 -2.576452 -1.2228563 -2.7256 -0.881067 3.0246277 -1.509044 5.769811 3.7149384 -4.087648 -1.9514809 0.67290527 0.19211572 3.460579 0.66055167 2.125164 -1.709666 2.7992892 1.7366495 -3.2616453 -1.4231184 4.080267 -0.7345573 -1.7527845 0.5103588 1.7358043 -0.07240638 -4.3980174 1.7573768 -0.93421566 0.5760474 2.8612335 -1.3564016 -0.03229612 -1.7941625 -1.9943588 -1.7403786 2.630246 0.03035435 0.27287653 -0.18426687 -0.7458493 -3.5120935 1.0535226 2.9974146 -0.70811313 0.82431823 1.4239659 0.8289642 3.4625278 2.7355638 -1.4186022 3.0179863 0.6070139 0.2651049 2.4265687 1.069722 -2.4341917 1.1705097 0.107016 -1.071159 1.6772578 -2.7634647 -3.4967513 -0.6113061 -3.8541925 0.6912001 3.6941772 -0.047003508 0.5973319 -1.3317853 0.709805 4.969382 -0.7930815 -1.4820082 -0.52370477 1.1447686 -1.3022197 -0.27659038 0.25784075 0.17847826 0.3624839 -0.3619967 -0.5640527 0.0180033 -1.2147506 -2.051459 1.7381277 0.0064289905 -2.699902 1.594141 1.051665 2.1917343 2.6481593 -1.9376384 -2.3356485 0.26401317 1.5298861 -2.3131254 1.070739 -2.6755207 -0.60119313 -1.1302407 -3.1414611 0.56500554 -2.4002979 -0.59266114 -1.0296541 1.4253753 1.4179494 2.1615775 1.7939475 -1.7519395 2.435146 4.2668695 4.283957 -3.7847357 1.7173779 2.081469 0.653932 0.33575934 -4.9498777 -3.4494693 -2.7458029 3.9461029 2.6366062 -0.7721923 3.5628114 -0.91507083 1.8137723 -1.9962842 2.934606 0.5392248 3.7756796 -2.062499 0.6500486 -3.0287516 0.35927945 0.49744835 -0.26469973 3.6885262	Methyl N-methylanthranilate is a methyl ester resulting from the formal condensation of the carboxy group of N-methylanthranilic acid with methanol. It has a role as a fungal metabolite, a plant metabolite and an animal metabolite. It is a benzoate ester, a methyl ester, a secondary amino compound and a substituted aniline. It derives from a N-methylanthranilic acid.
131708353	6.6581674 22.290787 4.6107345 -8.93246 6.2412252 -27.662682 -4.1552005 15.6216955 3.1312141 13.392843 17.295603 -19.011198 -0.68649715 8.797367 4.727761 -8.539637 6.0897803 -0.34533912 -36.81857 15.253582 -22.90954 -19.393667 -18.789042 -20.336582 -18.022398 9.220344 4.593307 20.60825 -8.919515 -15.795727 0.83820355 -1.8335906 2.093309 18.416292 21.887125 10.107101 1.4258838 21.9291 -1.156455 6.269038 -13.164137 -1.9182075 -6.3037763 -8.931761 -21.963118 -0.42647946 6.4344816 1.6559446 -2.3116446 13.367539 22.46794 0.8674294 12.324091 12.837216 19.931297 -6.746565 4.335912 -0.543158 -7.950109 -14.246563 2.673981 -16.639275 13.224781 21.993359 -3.2766247 -0.55600554 6.5640793 2.1728723 5.156935 3.606464 -0.20435931 7.8926516 -23.072096 10.458774 -1.4112206 2.7913558 -18.607304 11.056524 5.8430324 7.879814 -11.039445 -9.288548 -0.92242 12.386563 2.8105102 -4.311448 14.300152 7.639979 21.598309 -11.997869 -3.5498803 -1.0239799 7.8706775 3.6168025 -5.4390793 1.6480399 14.24048 -1.636476 6.593956 5.6371565 12.072394 10.408324 -13.446194 -2.728423 -2.5516312 -1.9306713 0.27464938 2.1221554 6.894933 24.994951 -19.422527 -4.4898214 -14.828421 -2.873647 14.4281845 -3.8854887 -3.4554045 4.496287 15.619791 16.343758 20.02728 1.2511231 -28.326641 -0.5084241 12.026893 -25.173931 31.253012 19.507122 -3.8737686 21.195621 17.603346 -0.5838671 -20.145615 20.88911 28.908354 -1.0620359 8.45793 1.6276902 32.22948 14.8854 -4.8068504 -5.5140696 3.9604619 18.442966 30.98495 -28.194769 -8.47094 28.342743 -25.011103 4.636959 16.097105 0.17299172 -26.896612 5.7489886 -8.318099 6.462679 22.001781 24.0077 27.752764 -12.246718 -16.780315 1.8580494 -23.950779 -12.993135 10.108391 -10.434274 33.33469 14.055326 -16.940718 -0.30073142 6.7542095 15.899412 11.568742 -5.707396 -0.6532009 -7.0578184 29.696318 13.284563 -7.5741935 -10.676508 1.9933897 -2.2543828 -8.785238 -0.15933825 18.354351 3.3020864 -2.4516606 -3.6242735 5.52945 2.3164396 16.316236 16.01232 2.7010474 -6.4159546 -4.1053514 8.021875 3.5329392 -1.3270034 -1.3830389 -2.2676964 -9.107784 -9.619883 13.961323 17.265396 3.4826837 0.48333594 2.9726243 -2.699048 12.799877 13.782879 4.7646775 3.1356125 1.5231371 2.190812 0.959734 13.332132 -9.179504 8.458377 15.326249 -2.8245246 -5.3244505 -7.9663353 -8.976872 10.135048 -23.751568 -9.742493 -7.842563 2.6915271 -1.4889659 1.6765016 0.5033692 13.935802 -9.559079 -6.658285 1.2102053 1.6309348 20.499947 -3.85462 -5.0200706 -5.187102 4.878606 0.036178146 0.88655186 -5.774446 13.907539 -1.3475815 1.1619935 -10.572739 -5.733579 0.7482844 16.25749 7.8978076 4.281071 2.6076765 -2.5148287 7.0361247 5.6615267 -22.169954 -6.8049536 -1.874332 -2.4874446 -10.688772 -5.3671227 -3.5048878 8.201959 -2.8156416 9.660863 0.7052281 12.061136 -8.399911 -0.52633715 3.250985 11.402538 -2.2639902 24.072697 8.839955 -4.2246675 -14.605578 2.2435648 0.35791433 0.067974046 -6.7947173 -8.837812 1.4753839 16.561613 -8.790948 -0.3952822 -5.7463207 11.251407 -3.6707976 17.60046 -3.6726756 18.07625 -8.727386 1.7308917 -21.71101 -2.1073556 7.9920115 8.455445 8.806471	2-hydroxy-3-methyldodecanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methyldodecanoic acid. It is a hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 2-hydroxy-3-methyldodecanoyl-CoA(4-).
78360	0.8598643 2.5190825 1.1856804 -5.4370847 1.1251549 -3.6023452 -0.9710411 4.5682974 -3.5822465 2.668501 2.5839274 -6.5764055 -0.17884693 -2.3845193 -1.4194453 -3.4674451 -0.91597414 3.5525641 -6.412981 0.0910577 -3.9325917 -3.1039991 -0.6709399 -10.238448 -1.4460245 6.0987864 0.6470786 5.8655744 -4.316909 -4.074887 0.3091038 -3.450652 0.35764623 4.726089 4.589897 4.5045 -4.3242702 11.145435 -1.7032259 5.8867636 -2.7179532 -6.1235123 0.03881754 -0.99976885 -7.778621 0.31129217 -1.991068 2.9245577 -0.5444398 5.4590945 4.2896743 2.693311 4.0950136 4.4847355 3.0674686 -5.0803185 1.093303 -0.8989365 1.1144475 -2.5641778 -1.4751337 -7.7999544 1.1564931 8.645204 3.6895723 -0.064549685 -0.6310758 -0.6759476 2.0132697 -1.77062 0.33612016 -0.8778906 -2.7687478 4.385372 -1.6688254 -0.96702117 -0.437225 4.47728 0.6711979 0.61753213 -4.8457837 -2.6086702 -0.07587856 4.491861 1.9347031 -0.13427809 1.8916063 2.8463786 8.284485 -4.078227 1.3265418 5.044636 4.347987 -0.50882137 0.8116999 -1.3616679 0.7553017 -0.5058904 2.9562566 5.5142236 3.7393181 3.3826125 -4.415925 -0.9330164 -6.366567 4.0671535 1.0144995 2.1206899 3.2056358 6.262837 -3.3621964 4.8149714 -5.4945054 -1.6979089 1.1354967 -1.6722368 -0.32579517 2.9928925 3.298738 7.802385 7.8859134 3.4851956 -6.356443 -0.5213461 2.0331302 -9.495675 4.90377 7.1388826 0.3202761 3.713656 7.954461 -5.292144 -2.9492664 2.634256 5.1724725 -1.3793064 3.720512 2.172586 11.293524 -0.5087499 -5.849306 1.502914 0.8140179 4.234709 8.587625 -11.209028 -5.1498337 8.421466 -6.1746364 1.9144737 3.4363449 -0.76976895 -5.0241632 2.1883054 -4.1526666 3.5539927 5.697319 7.921086 11.3407135 -0.12119051 -8.115628 1.3034995 -4.4846463 -5.4050317 5.2179017 0.5714818 5.6119394 6.99925 -3.2983525 5.520507 3.1451075 5.581712 -0.1307466 0.31599417 -2.002185 -0.7070754 10.361708 4.193445 -9.417532 -9.412089 1.0310321 -0.20158792 -4.2949657 1.4220155 5.481857 3.6496832 -1.5314765 0.39469486 3.6818566 6.507364 3.1599288 9.117377 -2.236654 0.09040484 -1.3164033 1.975591 1.1389444 5.4776483 4.2565866 0.7985287 -6.187215 -0.8231794 2.968261 4.0855236 0.9331837 -6.545501 0.84283924 0.36631173 0.20829633 0.82455516 -2.4073133 0.120316386 3.510739 -7.4950914 1.3472186 -1.7722758 -6.6361756 -1.2558206 7.065607 -3.029651 -2.7381096 4.4498487 -4.454253 4.528327 -13.130263 1.1528862 -3.5385697 1.6674738 -4.7855716 5.33613 -0.41332427 1.1255147 -4.8434815 -2.74456 -0.39825103 0.5012379 8.329078 0.9869497 -3.4258988 1.2802601 -0.7442727 -3.0359578 1.4878072 -1.5296055 2.8993416 1.8566222 2.224668 -2.0596366 -3.4318147 4.8168344 5.437794 -1.0709795 -1.548289 1.848201 1.1029326 -2.5362763 4.86842 -6.3375993 -5.651332 -3.7235084 0.4500708 -5.4796333 -0.2023175 -2.694279 3.4859984 -0.30629054 1.6665295 -5.4910283 5.4883475 -2.8020437 -4.732975 -1.9205775 2.0619237 2.5067513 1.0975649 8.670326 -3.5615234 -3.8956277 4.0184484 -3.55169 -4.6529675 -0.9125185 -1.298203 -3.2134857 6.4171705 1.3986074 0.8793373 0.12666292 5.5107393 4.3413973 6.4113 0.92404264 4.4389873 0.18155298 2.29133 -6.0428753 4.5817847 -0.77416235 4.878097 4.6868386	15-hydroxypentadecanoic acid is an omega-hydroxy-long-chain fatty acid that is pentadecanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a pentadecanoic acid. It is a conjugate acid of a 15-hydroxypentadecanoate.
9915743	-3.261903 9.179025 -4.611286 -7.9556837 4.727618 -7.343012 -15.542212 4.5189524 -7.40048 4.108602 13.210071 -9.872482 4.223003 9.766019 7.9229126 -4.4729304 6.469319 2.0780797 -22.225285 9.218029 -6.666855 -3.8377752 -1.3123183 -13.100348 -2.9290674 1.1032536 -0.43331718 13.69208 -3.7558768 -12.5280905 1.9122933 -1.6220269 3.6630445 9.441062 4.9714146 8.511459 4.1857433 10.00687 3.508131 -2.9136443 -4.98312 1.9847943 -0.21760097 -9.419594 -2.9894307 -4.9912825 11.839985 -9.603073 -0.5515515 6.101876 12.919591 -0.35279667 9.787678 7.0679626 -1.0666487 -1.8274081 -2.5100124 -4.505415 -9.0653305 -4.5747275 -3.180494 0.07969596 0.42020404 9.410885 -2.7354112 3.6511476 1.1418087 -1.392632 -1.2817366 4.5689635 2.2990303 4.5908237 -7.5142803 1.2336869 -9.007832 3.31472 -8.038686 9.814037 13.729413 15.077111 0.566528 -3.7839382 1.1677847 6.4357324 -1.5531913 -1.2039628 1.0554327 -2.253735 15.599509 -3.5880206 -6.523218 -9.104668 -1.0775864 1.9521894 3.4730065 2.5791883 0.6898086 -0.90827316 -6.3239975 3.182019 -0.00432955 -6.5601315 -8.056232 -3.4654632 1.2299802 3.2978916 2.835508 -8.645533 0.15384582 7.5559716 -7.941529 -6.0745225 -11.465277 -7.0844693 8.955933 -5.544304 3.098218 8.997525 0.9645859 11.417022 9.840046 -7.8659015 -6.5443807 -0.8919483 16.385317 -15.23418 16.140333 10.349884 -0.7587194 5.3166995 11.84637 -3.857722 -15.681 9.269247 13.983499 5.519696 -3.8995123 -9.7247715 7.0693855 10.264868 -3.672337 -1.5609522 0.94760436 4.4692483 12.609478 -17.572084 -5.303333 5.8883033 -14.811893 2.1482768 12.735314 -6.0032816 -17.372274 4.6721354 -1.0912249 -3.0018933 5.422864 1.8160443 4.7081113 -12.588135 -4.6960883 -0.7548122 -11.457845 -3.172365 10.930328 -8.922639 16.748589 11.003387 -4.4975863 -3.6148877 -2.0561447 -1.5210185 12.843811 -3.7326856 7.7856464 -8.294264 7.0552006 -1.5915077 -11.954821 -1.2222503 11.076501 -0.30657142 -4.881071 -2.7418435 9.757948 0.012813821 -11.98309 7.595949 -4.7945046 1.3216283 15.363485 -2.1616957 -1.9985006 -3.1695633 -4.52147 -4.602316 1.5896696 -2.86679 2.127365 -1.8703983 6.6744623 -12.905877 3.6722677 2.1562488 -1.6843778 2.0009437 -1.970557 -3.016258 9.015733 3.022038 -5.816911 15.843791 9.022291 3.3898876 11.668988 5.2313604 -4.599971 7.240955 -2.001693 -0.84718436 6.464111 -12.486929 -13.847054 -4.1702986 -12.619428 3.675552 10.976725 -8.180013 2.466866 -4.426084 -0.24673964 16.547644 1.5741165 -7.676334 -3.6890519 4.719118 -0.68583035 -0.22196913 0.44545615 0.032413468 3.6449597 -8.847323 -2.8579035 -1.1776645 -0.80337685 -1.1786839 8.575836 0.013699675 -8.147252 6.3282948 4.3776646 7.901241 13.017153 -1.4210337 -9.672937 -2.4040773 9.095589 -9.974752 2.2462838 -12.272964 -0.5603168 -4.0278053 -9.350343 4.50885 -8.756544 0.7248667 -0.96556103 3.7264118 3.854236 6.553744 3.0673623 -4.6393986 5.580729 15.458465 19.73846 -9.828721 3.4445412 10.218394 2.6467578 -2.0815089 -15.5685425 -11.523294 -9.869644 10.783536 7.8664575 -0.6672821 8.856929 -5.1548977 7.0571995 -2.4802377 5.1997876 4.5456643 10.519647 -5.594051 5.939825 -8.111676 2.1981382 7.437559 1.4913472 6.089566	Neratinib is a quinoline compound having a cyano group at the 3-position, a 3-chloro-4-(2-pyridylmethoxy)anilino group at the 4-position, a 4-dimethylamino-trans-but-2-enoylamido group at the 6-position, and an ethoxy group at the 7-position. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinolines and a nitrile.
24848321	6.6585045 5.9533553 -1.3525468 -5.5605865 -0.18007128 -0.3802123 -6.0202885 3.2369776 -4.6608987 2.8657808 6.7106714 -5.1339793 1.994441 4.4720316 0.38663113 -1.9946539 5.59815 0.7155954 -4.24917 3.2210321 -2.992418 -1.5466728 -3.886765 -4.869035 -0.50359344 0.51348615 1.0542462 7.409106 -3.0912356 -5.1534057 2.051574 0.08168397 0.25111288 5.144861 3.651849 2.5075538 1.0812091 4.231396 -0.6310876 0.9630214 -2.8824742 0.14191699 6.139718 -3.2645268 -1.8696016 -0.6452589 4.3030334 -2.3668215 -0.3734056 3.4496162 5.5739727 -0.944691 1.7369918 3.1171603 -0.3744076 -0.33339703 1.3912936 -1.1226903 -2.93728 0.1753563 1.5029526 -2.6072192 -0.053721573 4.6509337 -0.3983813 2.5540364 -1.7633936 0.41319636 0.6195928 0.788378 -0.09541573 1.4973567 -3.5918417 -1.6895003 -0.34310323 -1.5274564 -2.064977 5.131941 5.4338756 5.0842876 -2.6675074 -2.1293154 0.048848175 6.164562 0.30116078 -3.9459598 1.59196 -2.5884714 9.540914 -3.5987763 0.029709568 -0.1815481 -1.531122 3.1921005 -0.4655304 4.753962 -0.62129384 0.49871576 -2.413652 1.9841945 -0.30290318 -5.873407 -6.230569 -0.43791252 1.1500645 2.1082885 -2.2186933 -5.5278254 -0.4588139 5.176052 -3.9367077 -0.55067056 -1.3886294 -0.16107605 4.6277213 -4.2422557 1.905638 2.1373837 2.4346247 5.467238 2.1321938 0.8575643 -2.9355476 -1.703763 6.6383147 -8.546377 7.6936026 2.4000468 2.0284674 4.873612 5.988946 1.1978045 -8.753758 4.670905 5.633468 1.1931528 2.3983061 0.95193243 5.2715063 6.123522 -1.8681406 -0.85611874 -0.9617577 2.721917 5.2667546 -7.0872235 -3.6712866 6.6317625 -4.8686724 2.515767 0.67206043 -0.88592386 -6.847172 1.1942253 -0.8109948 -2.701932 2.5595388 2.7190988 3.5699975 -4.33287 -4.0825725 -0.5498086 -8.058762 -4.2227173 1.4043673 -3.6403983 6.6270776 6.0584483 -2.7336543 -0.43905252 -1.7402683 1.8411572 3.2055614 -0.4826262 -0.54781973 -2.4379556 3.0615983 5.5189476 -6.328786 -2.3693624 4.3750377 2.6554437 -3.3459554 1.46477 3.7950993 0.72591513 -3.3485215 1.7116146 -2.1290426 3.4745302 5.296294 3.6208775 0.6899724 -2.7845545 -4.019325 -1.5013354 0.612753 -0.6912354 1.6122264 1.0910884 1.5455898 -5.082857 2.061938 3.8619423 -0.25808248 1.6258986 1.0207046 0.43655428 1.3283291 6.1201816 -2.063573 2.75186 1.5504131 -0.056760587 3.8869476 0.48543507 -2.981295 -2.071965 0.12659025 -0.9865268 3.7845337 -2.4019547 -5.6629467 -1.8837245 -5.859959 -1.1848785 2.1286676 -2.644719 -1.2005926 0.061845727 -0.47195226 3.5862598 0.57421 -2.693263 0.39383227 2.622135 0.33650482 1.7380908 -0.14045738 -1.2522752 1.3263874 -3.88162 -2.5853815 0.23741716 -3.6143472 -2.174671 3.9166727 1.7699866 -5.102359 2.833023 2.749016 4.7261124 4.5283422 -0.90177023 -1.4920616 0.9655552 4.258931 -4.192942 0.2501326 -6.031437 -1.9080623 0.52732825 -4.835358 0.5356435 -4.423131 -0.8201037 -0.99123275 -1.7600313 4.1778164 3.1243825 0.5766758 -2.1756523 0.5903694 5.2063665 5.9578648 -5.9472446 -0.8114638 1.9868575 -0.6130947 -2.2587876 -7.509105 -5.231419 -4.765716 3.1434903 3.5474377 -3.362742 0.8465702 -1.6285517 4.769778 1.0495015 3.7493668 0.9956262 7.325925 -2.388778 -0.25622615 -7.709995 0.9925498 -0.53326297 -1.3446482 4.101862	Bupivacaine(1+) is a racemate composed of equimolar amounts of dextrobupivacaine(1+) and levobupivacaine(1+). It contains a levobupivacaine(1+) and a dextrobupivacaine(1+). It is a conjugate acid of a bupivacaine.
10149453	-1.5095713 2.7702272 -2.4022942 -4.476326 -0.69004375 -6.032779 -3.4742808 3.0852783 0.87547344 0.35547796 6.79946 -8.577281 2.3573194 10.350574 6.588667 0.23957738 5.2489233 -1.0479472 -11.263453 5.237155 -2.6548166 -6.57491 1.9101161 -6.3032923 1.6901945 -0.51472944 0.62928253 8.278713 -3.6801753 -3.556822 0.8885226 -0.704111 4.1104803 6.0939255 -0.38530073 5.7552443 0.73678976 3.198688 0.58489233 -0.585424 -2.2571366 2.7940269 0.18568376 -8.587925 1.7271812 -2.1337872 7.241532 -3.5976686 3.0591195 7.8670115 5.8960876 -1.024694 2.6937747 4.25061 -0.40064448 1.6157668 -6.1479883 -3.215576 -2.5134313 -1.4790399 -2.7231514 -3.2826219 -1.6990254 1.6884173 -2.0416727 -1.2133353 1.338744 2.187322 -1.3633261 4.5367293 5.087206 -0.35442576 -2.3064086 -0.532503 -4.178109 -3.7885187 -6.831563 7.4325 8.830974 7.2373724 1.9491744 -4.0378833 -0.01538302 0.1236338 0.92398 -1.6519196 -1.854404 -1.7835264 8.782037 -3.115521 -3.1868525 -4.500099 -0.36522657 1.1538305 3.0196486 2.7010288 3.419498 1.0021768 -5.3660293 0.8703382 0.6706602 -8.777024 -7.6946054 -0.99344885 2.9737482 0.5108884 -1.1916078 -4.9975443 1.7688335 -1.1496717 -3.0917962 -1.1027466 -2.3358693 -1.1606545 5.243044 -3.676866 2.3800948 -0.4495818 0.8752115 6.460996 3.9813483 -0.1318156 -4.40268 -3.3174896 6.6876154 -6.548597 6.4231358 4.009693 -3.9198637 1.4447982 3.0456104 1.8131051 -9.094469 -0.47268665 8.78913 5.5389814 -1.3561504 -2.5975118 6.456314 7.9766455 -4.4600406 -2.1091769 -4.3616796 2.863837 9.71691 -9.35484 -2.4271867 0.8632364 -5.7249413 2.1634858 6.3631763 -2.6499465 -14.235836 2.3866043 -1.5977161 2.6929607 6.9343934 2.1705587 -0.10652087 -6.839329 -3.2647896 -0.44073665 -2.691195 -2.3629205 6.9486136 -4.3383436 9.344429 5.3206367 -2.5951304 -4.1508646 0.014703222 1.1748198 6.7965226 -2.0975533 1.2835661 -1.5244479 4.7704782 3.5156167 -3.219353 2.763372 4.242268 -1.5863134 -7.695783 -2.412852 3.2754936 -2.1331716 -6.2542315 3.352672 -0.9990687 2.9393883 4.7480927 -0.09778978 0.8360138 0.00037145615 -6.4168 -1.8259284 1.8234026 -3.3434637 -0.7288612 -2.240984 0.4763612 -6.1100526 2.3081415 3.0574734 -3.2568493 -0.8518947 -0.6277002 -2.50008 5.0010824 3.6870623 -2.1102867 6.3092775 -0.11715012 0.56666327 4.4420185 -0.17076135 -2.2262824 4.946544 1.5692265 -3.4973025 2.226502 -5.3493533 -7.6562786 0.26588297 -6.7787213 -2.0215409 6.2753077 -1.5673691 0.82966185 -5.1339917 4.7704544 10.362013 0.71892816 -3.965715 -3.5381732 0.2499907 -2.1045856 1.1638958 0.10478285 -1.9131963 1.0727102 -3.958286 -3.3786407 0.3880246 1.0892751 -2.961091 2.6743302 0.21634594 -2.7733674 1.8392426 0.290856 6.550057 3.726724 0.32001883 -4.3688955 -1.1620983 1.8698502 -5.130094 2.3961248 -5.0899043 -0.3502789 -4.878593 -4.5134287 2.9583993 -7.578353 1.0262018 0.34620333 1.2655251 -0.486521 3.924914 3.2972193 -2.2742581 0.63023365 9.776484 7.657766 -4.5849347 3.907016 5.501323 2.2982054 -1.0547992 -7.92979 -5.344346 -4.516892 5.1682773 5.882844 -5.4885945 3.288686 0.09211542 5.7704554 0.6132946 1.6298236 0.22597685 6.4795637 -2.8425584 0.43632752 -6.2563453 1.8345971 -1.2002655 1.981585 3.737232	Gerfelin is a member of the class of benzoic acids that is salicylic acid which is substituted at position 6 by a methyl group and at position 4 by a 2,3-dihydroxy-5-methylphenoxy group. It has a role as an EC 2.5.1.29 (geranylgeranyl diphosphate synthase) inhibitor and a metabolite. It is a member of benzoic acids, a member of catechols and an aromatic ether.
70678791	-2.1007872 23.393383 1.3100514 -21.989122 -9.099312 -39.08588 -4.3061304 11.046252 9.309268 22.837582 16.067823 -18.452806 -1.5696615 19.447744 14.867425 -17.908453 18.922516 -8.825529 -67.48914 6.9149384 -11.03852 -35.8085 -27.924353 -28.89782 -24.590652 2.2980578 9.661755 48.140846 -9.1566 -24.362085 1.3528053 -4.9651313 8.597936 19.308525 50.854416 11.361566 -7.0148597 28.738152 1.0891354 -1.7081031 -4.9667673 -1.4922123 -5.518617 -19.02214 -26.760092 6.1253877 -1.0156032 14.563603 -5.0647774 42.383915 30.492985 -13.419495 34.14867 21.576748 36.532566 -7.7230997 -11.265199 9.285467 -10.945173 -20.369884 16.986416 -27.283062 7.6813126 38.44052 -18.981174 8.414679 15.838488 -2.4488556 20.564856 -11.240216 11.720169 19.052826 -44.180405 13.603324 -7.5990367 -5.421752 -42.29051 25.379549 8.807637 -5.0298347 -31.825682 -10.304953 -13.375654 14.308619 12.807814 -4.8546925 19.744816 0.11760531 31.694494 -12.00406 -5.7872953 5.189615 21.657372 7.254075 -5.27665 -5.252672 26.874502 3.311753 12.6423645 -8.133896 25.902035 -1.0959352 -37.31464 -13.141197 1.9466032 15.635618 -4.7075715 -0.15339163 15.99286 20.72559 -21.898417 11.714822 -21.754519 -6.115403 17.469154 -22.521982 -19.805998 15.828593 29.890303 37.43263 35.0077 10.611863 -3.346507 5.028948 13.779123 -65.9659 47.301586 36.626686 -24.395784 33.44651 14.724128 1.6878154 -42.450127 39.914585 56.675163 -0.88078123 7.022265 3.8152738 67.924225 41.71331 -28.294456 -1.154595 1.655019 24.866291 48.90361 -66.895676 -16.522001 36.51351 -52.814938 7.7307725 1.9936817 6.618774 -52.179237 21.530725 8.648733 5.718417 43.88174 46.62202 66.57622 -23.462711 -59.87013 10.582022 -23.118439 -21.843616 16.336748 -6.923461 48.393063 33.948032 -32.753296 6.82876 23.12855 41.967686 9.484574 4.365384 -20.248613 -7.6055455 51.894672 40.80356 -18.02803 -17.281595 -16.60798 1.9336722 -33.20361 -0.2926379 24.196362 2.865584 -4.4062014 -9.206756 8.166125 4.8564596 12.425901 40.717777 14.993819 -0.74506116 4.5608006 15.219249 22.0602 3.5123463 6.8842945 13.368129 -3.607507 -0.24675642 22.935358 34.83757 8.812323 -6.1702504 1.8423483 -9.275071 6.9293046 14.8325815 -8.927547 4.093996 -11.483213 -25.849909 1.0660443 7.1259203 3.1275694 0.22978541 30.190233 -12.677515 -5.5098104 18.6837 -17.006796 27.110014 -38.593895 -1.6561259 -24.58151 13.003016 3.9707341 14.842213 3.6848242 11.614754 -7.5659184 -12.56223 6.14741 3.166062 27.930037 -13.375993 -33.71308 -29.919212 -7.687833 6.9069557 -0.9942772 -14.661403 13.147877 11.431907 -0.2335694 -12.159777 -12.302149 15.949127 15.240036 3.6838953 -5.961259 12.76069 14.748651 5.415178 13.077724 -38.476486 -16.696417 1.9600435 -15.354291 -32.783924 -5.2938213 -2.034098 8.327981 9.371543 21.06327 14.167731 25.783722 -11.826045 -10.035506 -4.542167 10.796059 3.4449887 27.013865 42.343067 -5.864634 -12.288179 19.81604 10.25202 -21.514233 17.35455 -12.8327465 -2.9982088 31.137894 -17.279202 -13.608295 -11.071333 42.828594 21.20273 26.201012 -4.2040105 39.988075 -1.4216831 4.399394 -38.364502 -2.5420704 4.7386894 19.654877 12.429744	Beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol is a polyprenyl glycosyl phosphate consisting of beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-).
10379	-0.37233067 4.166879 -5.9260654 0.14139944 0.5829277 -5.7325516 -6.5660524 0.76375747 -4.1260695 6.8289013 4.333716 -5.783846 1.4418501 7.334893 5.4488173 -1.5468907 2.4965987 0.44059882 -8.427884 2.730546 -4.1787515 -4.2380953 -0.35779938 -1.8878199 2.5222166 -0.6270975 -1.7063187 5.156127 -0.8868704 -5.016164 -2.07376 -0.9372216 2.0142972 2.7313523 -0.70386904 2.5628407 -0.24150272 1.6798187 0.19047175 -1.4739015 -0.84676695 2.6224787 3.4705095 -4.5972786 -0.43228868 -2.619357 5.341682 -3.663701 -2.6097167 3.4806197 5.761043 0.20555715 4.590861 2.660606 -0.9013796 0.6184635 -3.6722224 -3.8751788 -2.6408978 -0.35327908 3.8445551 -1.1412128 -1.9054545 -1.7946917 -0.69561803 0.92615366 0.87374365 1.676503 -2.3695018 1.8117425 0.90695363 1.4852433 -2.1945925 0.96893805 -0.15198423 -3.729188 -2.191358 3.2102304 5.046158 4.801343 2.9443228 -4.467906 -0.64069515 1.0295383 -0.8313499 -2.4744954 1.9300907 -1.6168084 5.411234 -2.161085 0.8448509 -3.8083599 -0.5980756 -0.4858131 1.3300452 1.9660918 -0.08724221 -0.912044 -6.155432 -1.3306801 -4.108304 -3.472082 -4.9946446 -2.2415686 6.084022 -0.15454988 -0.07151076 -4.2083597 0.27012044 1.7150729 -5.6512403 -2.8193173 -2.8555987 -0.26101065 4.6758766 -1.0231501 4.02804 -1.0135465 -0.34400278 2.9967566 1.9796625 -2.581219 -4.1934853 -2.239098 6.8211527 -3.678952 2.5098116 4.966539 -0.39827192 2.823002 4.573212 1.1277108 -4.1684375 -1.1980615 2.6940491 2.4580472 0.012499988 -2.7348135 -1.0545176 2.8622823 -1.78842 -0.9073716 0.43979207 2.7330713 7.345161 -1.9689068 -2.0032265 -0.98873377 -3.8604343 -0.04459778 6.6297255 -6.815268 -7.227325 0.8987359 -2.9836376 -0.91456366 2.9075484 0.055343427 -0.7830705 -3.034842 0.79495513 -0.37992954 -3.3663967 -1.3637946 6.1833534 -2.08539 6.583064 1.7070171 -4.412307 -3.5554721 -0.023489341 1.2673973 4.7680554 -0.6851101 4.087853 -3.2254236 3.5439105 -1.0151294 -4.194866 1.7490573 5.3098793 2.7992454 -4.9306364 -4.12524 2.818487 0.31577238 -7.478977 3.4226258 -0.8794086 0.9148287 5.2149205 -1.1328223 0.72298133 -0.46536756 -5.143497 -0.6462117 5.1993947 1.5533297 -0.36413664 -0.7333675 -1.0526897 -10.494373 0.069973096 0.995104 1.275443 2.3916795 0.4522433 -2.7465818 4.483034 1.3809875 -2.9643762 8.106472 2.2466547 -0.31409597 3.9965231 0.32629594 -2.8343954 2.6476789 -0.6889106 -4.5860662 1.8413928 -8.636257 -3.4860907 -2.418319 -4.1954613 -0.18900251 5.535945 -2.709101 2.203227 -2.4341884 2.9366539 8.799858 3.362176 -2.987782 -2.7960203 1.1211057 -1.7043905 -0.6300186 0.84693867 -5.0714974 -0.6291696 -3.7663517 -2.7556276 1.4994602 -3.7587993 -2.8712678 3.3173957 -0.22941628 -3.07608 1.0434202 0.89560163 5.0882983 1.4748439 1.2673802 -2.0003607 0.61627555 3.1159256 -1.4880626 0.3439124 -4.3059387 -0.74253935 -1.9100839 -5.5815988 2.8897161 -6.8105726 -2.0575888 -1.2118398 -1.0472841 -0.7675996 3.716737 1.2079514 -0.64397806 -2.0720615 5.2861934 6.906934 -4.1272984 3.4695563 5.4345 2.3462453 -0.91246754 -5.0904255 -6.7766 -2.17471 6.7865567 4.846605 -2.635399 1.8900357 1.3314474 3.1289475 1.6302569 -2.1833477 1.0962129 5.2182927 -0.8345368 1.447415 -1.3075027 4.9354234 0.32610556 -0.27531403 3.6609018	Indophenol is a quinone imine obtained by formal condensation of one of the keto groups of benzoquinone with the amino group of 4-hydroxyaniline. It has a role as a dye.
6857450	-1.1606305 6.1750054 -0.19320588 -2.700705 -4.004238 -8.359832 -2.127213 1.5235075 -1.4286187 0.12386302 3.9841409 -6.2203727 -1.1694312 1.6145601 -0.52202886 0.62225753 -0.96151316 -1.0271754 -9.561468 4.218943 -5.422986 -6.0703263 -1.0845923 -4.8544145 -3.1918266 2.131576 1.8980252 2.8081903 -2.0829172 -5.405148 0.18920387 -3.2185292 -0.04240775 4.443195 3.2127295 4.868128 -1.455126 3.2338474 -1.9617016 5.152149 -4.1822367 0.80205286 -1.7756059 -1.3068813 -3.2397938 1.8216319 0.15499133 2.2878032 -2.8553662 4.234268 4.301598 2.155877 0.15442051 2.0610428 3.9310699 1.3512726 1.2380248 3.432632 -0.19822764 -1.5543327 -0.33724535 -5.094923 3.7336519 4.855993 -2.6621141 1.0550528 4.0440807 0.99783015 -1.6056141 1.1544874 2.726701 4.976 -3.35544 0.17121345 -3.1070504 -1.4562392 -3.7561548 0.3892539 0.6896623 4.1456747 -3.6221066 -3.8786738 0.05728282 2.4932027 1.8352425 -5.5570703 0.56647253 3.6834831 4.8738465 0.9434228 -0.5940196 -3.5497522 -0.39275545 2.997939 1.1346438 4.0203705 0.52392113 -0.13047455 -3.8423138 0.41053632 3.5474715 -0.25124422 -3.9469604 -4.6080074 0.7943193 -3.331337 -5.0190067 4.494236 -1.1425604 0.18853942 -0.93075275 -4.385994 -2.6438403 -0.25032884 1.4529802 -1.4322612 -1.5758276 3.461789 2.3471322 3.1599932 0.78318286 1.9839871 -5.0080743 -1.2808387 0.9466148 -1.6522902 4.6173553 7.052188 -3.2583451 -0.036579967 2.971323 3.211804 -4.7815404 2.052235 5.7736907 -1.3278458 -1.7135531 -0.9857593 8.461469 -0.5882741 -2.2982066 -0.38183075 -0.46562466 3.804386 6.9753985 -7.323456 -1.6910639 1.8347769 0.024938941 0.75211453 0.6166103 -0.6985099 -6.3254457 1.5327 2.7547436 2.291727 5.478208 2.998124 3.5971303 -1.123472 -4.2822003 0.733731 -0.50085986 -2.9090583 0.6759374 -1.263828 8.093753 0.16309503 -1.3857162 1.0397283 -1.0064738 4.41209 2.5953815 -1.2200058 -2.6762023 0.9889252 8.548672 6.4389505 -3.6404872 -6.3502784 -0.17990777 -2.4573429 -6.890592 2.2075615 2.3186414 1.0399616 -1.5729512 -0.74170405 3.654954 2.266686 3.5473921 4.4625835 2.953626 -2.4037166 0.81377554 1.9233438 2.8590379 1.4363 -0.4120016 -2.4726143 -2.0308073 2.4934423 1.9177672 1.7428542 2.2343314 -0.6767459 0.61850905 0.44440046 3.9042735 1.185502 4.81333 -0.88892424 -0.49857008 1.9553876 1.5925364 2.030198 -4.0344915 -0.3961221 4.5870357 -1.6354631 -1.8014333 1.6690578 -0.95071113 3.3014233 -5.786216 -0.42392445 -2.8913913 3.7076018 -3.7778392 4.031579 1.015511 3.5456715 -2.3200526 0.37583184 2.44691 -3.3576274 0.80521667 -0.41445982 -3.413607 -2.7248354 -0.9258528 0.24888927 0.9031512 -0.06659889 4.642746 -1.1504914 -2.3472939 -1.2985623 -2.378368 1.2626711 4.708772 2.3926144 -1.5662441 4.6053176 -1.048368 -0.5975586 2.5542166 -1.7109047 0.10342376 3.084859 1.7605969 -3.6148984 -0.77834934 -1.430269 -0.9325247 1.3167287 3.9703016 -0.32918698 4.0537014 -4.549485 1.9181039 -0.90880495 -2.4698598 1.9766004 6.2024264 4.4570856 -1.5330317 -3.1941273 -0.8615445 -0.34133703 -1.7329143 0.30890527 1.6073456 2.1026096 6.553527 -1.2580487 -1.6069055 1.1190451 3.8313074 2.221178 4.431266 -2.4503858 5.527221 -6.585827 -2.4750793 -5.381317 -2.680864 0.19427918 4.9744177 2.1292586	L-idaric acid is the L-enantiomer of idaric acid. It is a conjugate acid of a L-idarate(1-). It is an enantiomer of a D-idaric acid.
20039	2.200196 6.9018707 -0.19143704 -2.4585228 3.2157025 -7.7548018 -6.9178314 5.262018 3.9886413 4.81968 4.204529 -8.170264 -2.8119411 8.112328 3.4389286 -0.5564939 2.6837187 -0.9930572 -12.067495 3.7969031 -5.693485 -2.938096 -9.72094 -2.475462 -5.1192794 0.07915921 -2.9282396 6.233487 0.88669163 -5.773823 3.4774237 2.4143586 1.7286165 1.9150987 7.5361996 -0.5600656 0.6917471 4.5318065 2.3799102 -3.8521848 -4.2672677 0.62748253 0.44131827 -0.29310364 -3.545928 -1.0059134 2.325831 0.38651696 1.4910674 3.6667721 4.213803 -2.2224832 3.352304 2.9102118 2.2168522 -1.1175675 -0.24988374 -2.0131123 -2.831936 -3.9893775 0.037446074 -2.7889838 2.417022 2.0358465 -3.0353708 -1.0847085 0.21608078 1.0580884 0.20332202 2.655809 -1.0606235 -0.5714445 -4.22903 -0.04385992 -1.0077193 0.27159742 -3.9535654 6.208588 3.3264875 2.6508973 -1.4249811 -2.4754372 2.6570528 5.3141794 -0.35536537 -0.43653366 5.7543154 -0.2755673 5.6306715 -6.7842593 -0.7227883 -3.0304322 0.7309873 -2.052046 -2.0118854 0.109636225 0.0007598698 -0.33207077 -1.294763 -0.5472786 -0.17251731 -1.320796 -5.930207 1.013354 4.453253 0.04886061 1.8780621 -0.6526732 0.052246936 6.236869 -4.243924 0.3843004 -0.6013417 -2.974833 8.3823 -3.0111456 0.68852514 1.7351718 7.8223724 4.876354 5.8540845 -1.0630747 -10.160105 0.3381885 6.4441605 -5.4788074 11.289125 3.1502812 -1.4665425 5.2671432 1.9429023 1.4273092 -7.3934426 6.9226036 10.566458 2.0083785 2.6811545 -0.99079335 7.25539 6.936987 0.88771784 -1.8681223 3.4434793 5.3342977 6.542368 -3.9548016 -3.715545 9.441374 -9.316211 0.7625847 5.889752 -0.5927224 -9.514374 0.3874316 -2.2140787 0.38179147 7.375267 5.736967 5.951707 -3.7324638 -1.8254614 -1.8408767 -9.210416 -3.7295058 0.0013713837 -6.1882105 12.982732 2.9179814 -0.4652073 -1.7721324 -0.058741227 -3.186936 7.243032 -4.746578 2.124904 -1.5829947 0.8483913 -0.84413135 2.2298923 2.2318108 -0.7443361 0.27891204 0.72465867 -3.5714126 7.378623 -1.6499009 -0.8986367 -1.5307949 -0.38931477 -2.255571 9.114407 -0.5922361 -1.2738541 -1.2754378 -3.3149548 1.2345667 -3.380664 -4.193323 0.7457516 -0.5571045 3.6850455 -3.17231 3.7646935 5.4536166 1.9546099 1.9963896 1.2039446 -5.4125557 4.5458016 3.9235406 1.3068888 3.552965 0.8723922 5.8161 0.15005553 6.179795 3.3951259 3.0396583 -1.6559356 -2.2798123 1.5360655 -12.219297 -3.7272487 0.66611606 -4.1396194 -4.5517507 -0.32134017 -4.119359 2.208608 -3.259798 -2.2145197 2.9506094 1.1354196 -0.0035204291 -0.73720145 1.9413974 4.6221304 0.6134834 0.41075486 -2.5304878 0.37527692 -6.2418265 -4.155828 0.3198837 2.0688782 0.19294977 1.4923246 -1.8282108 -1.7742866 -2.5946236 4.340468 3.9728434 4.061441 -0.024506316 -0.25408912 4.618689 0.09890793 -9.047085 -3.0134785 -3.1584249 -3.6231062 -1.4257642 -1.2856588 3.03584 -1.9525614 -2.2914257 -0.59372556 1.2752763 0.20270012 2.085378 0.3233991 2.385978 2.14883 0.12215243 9.812615 -1.8422612 2.7815475 -2.7946346 -2.0870938 0.742597 -0.036232248 -3.7992146 0.6829901 0.5032251 1.9115999 -6.669718 -2.2839599 -3.8882518 2.0191035 -3.0068543 2.1872964 0.16952533 6.120246 -3.4919112 0.3423437 -5.8804774 -0.15882078 1.0708256 -1.8061597 1.445462	2',3'-dideoxyadenosine is a purine 2',3'-dideoxyribonucleoside in which the nucleobase component is specified as adenine. It has a role as an EC 4.6.1.1 (adenylate cyclase) inhibitor and an EC 3.5.4.4 (adenosine deaminase) inhibitor. It is a purine 2',3'-dideoxyribonucleoside and a member of adenosines.
3143038	0.0897678 4.139287 0.676945 -4.376209 0.03409208 -5.575481 -4.315291 2.8292305 -3.1414247 2.4412677 3.2558687 -1.5997607 1.3011531 -0.62809235 0.34872922 -3.3889942 0.78411573 0.56853676 -4.0043077 2.589995 -4.0805826 -1.6073512 -1.5855329 -5.6716266 -1.1635957 0.31908736 2.007728 3.9298894 -2.039749 -4.2722163 -2.167899 -2.960613 0.62775004 2.1983666 0.21976703 3.217438 2.5235054 3.3285406 0.29158014 4.0232925 -3.3977237 1.2973647 2.0155025 -1.5071844 -3.8618186 -2.0234773 2.977633 -1.4064889 -1.8426343 1.8917725 5.8674097 1.1115721 2.2439334 2.9634209 0.8306702 -1.2732253 1.4188836 -2.6778584 -3.0795248 0.003074482 -0.2966563 -0.61144906 0.31202814 1.8653877 -0.7000183 2.631533 0.16581564 -0.63699293 1.0925285 1.5246813 0.30900747 3.3424816 -3.5807607 1.0569429 -2.9311974 -0.57175875 -3.2382712 1.8287476 0.7630504 3.659065 -1.0747261 -3.6992586 -0.03996595 0.6526678 0.007000074 -1.6814251 0.22207196 1.6232007 3.6720998 -0.4791448 -1.2788279 -1.7406881 -0.21259338 2.7778435 -0.13143983 0.17465153 0.7672622 -1.1090578 -3.010162 -0.030967787 0.28348583 -0.7928975 -2.6933086 -2.7794771 -0.5032121 -0.46860257 0.056115307 -3.9642754 0.62964386 2.4348853 -1.8949704 -3.0262232 -4.571601 -0.6414417 3.108291 -2.1832201 2.6012998 1.1348352 0.0877751 2.6875858 2.3125553 -1.5182056 -3.1380794 -1.4194051 3.8665009 -5.284055 3.3900392 4.44404 1.4930323 1.4822849 5.0504746 0.080097556 -3.6572702 3.057149 3.5271347 2.065812 -1.4934711 -2.4773965 4.448704 1.454489 -0.8362948 -0.77966803 -0.054231316 3.5384905 6.8505607 -6.559395 -0.14816506 2.3447049 -3.681262 1.549221 5.4353733 -2.5751112 -5.1555476 0.39004403 -1.1303315 0.760442 3.6008217 1.5759481 2.944595 -4.015212 -5.535183 -0.0072545707 -2.819953 -3.2329576 2.4841576 -3.5825734 7.5674644 2.4403937 -3.8773904 -0.1417381 -0.22161168 -0.25509387 3.9563203 0.97622025 2.2219129 -3.133358 4.6532106 2.365837 -4.7914824 -3.3239996 6.2075047 -0.106798865 -3.41087 1.1525232 2.6853218 1.087158 -3.6432078 2.2324371 -0.9980454 1.8064587 5.1304464 0.8813305 0.18584661 -2.0583968 -3.569523 -0.7631905 3.0625587 1.9560201 0.18057677 -0.94845074 -3.3744116 -4.975962 1.0512451 4.1998587 -0.88235605 -0.66949296 2.165826 1.1687021 3.6572585 3.4373386 -0.6801173 2.3221269 1.2305284 -0.66286916 3.020073 0.88510185 -4.985404 -0.27273828 1.3053789 -0.029063717 1.7851335 -2.1278372 -4.3450603 0.50611615 -5.917807 0.62261635 3.7441487 0.973186 -2.6671088 -1.0179163 0.42257828 4.325888 -1.7849307 -2.1123056 -0.16127497 1.0038091 1.4674077 -0.7445334 0.18643266 0.7894528 2.3196244 -1.0831406 -1.8065194 -0.5628547 0.8383555 -3.2292392 1.50058 0.25694415 -3.143875 1.5964067 3.5855913 3.5106437 1.1412762 -1.2103686 -2.7959204 -0.014860995 3.6794443 -3.1497054 0.75873893 -3.3452356 0.710063 -2.9508681 -2.446257 -0.090930715 -2.3317714 -0.63218707 -1.7558975 1.814362 1.66011 0.8318002 -0.58324915 0.32024395 4.07141 5.3904586 6.235568 -2.329083 0.9557048 1.0665791 -1.3352246 0.042346656 -4.4064813 -3.03155 -2.899732 2.0787313 3.8436224 -0.30277333 3.6106408 -0.9123333 2.9567304 -1.3447678 5.529626 0.8899802 4.486928 -0.99328655 1.3128718 -3.6410384 0.64516157 0.5407684 1.9519155 3.4911783	N-benzyloxycarbonylglycinate is an N-acylglycinate that is the conjugate base of N-benzyloxycarbonylglycine; major species at pH 7.3. It is a conjugate base of a N-benzyloxycarbonylglycine.
16127569	-0.6429964 2.7342193 -5.3631086 1.1528172 -5.9780416 -2.8613267 -5.1176744 3.26932 -0.5992663 5.708729 5.01427 -8.105801 0.67157346 14.649852 2.7350676 -2.0512352 12.524134 2.3282337 -12.542522 2.0382652 -6.5271206 -5.9803967 -4.634734 -6.2405457 -4.3374243 -0.50337696 0.9413373 14.304107 -4.494995 -4.017009 -0.77966976 -1.94423 4.932181 8.040963 6.5667977 3.4992273 1.701732 0.820893 -2.692158 -2.607191 1.5614803 1.0179722 3.1694498 -8.187503 -2.0312574 -4.0632577 6.333091 -1.509042 1.9006718 3.9591374 6.099959 -3.7246644 6.691286 5.2839913 -1.8416886 4.66713 -3.7321262 -2.254106 -3.817885 -2.2547007 4.792089 -1.2230684 -3.021599 8.281456 -1.5925229 -2.4224775 4.294371 6.1766753 2.7733338 0.1267764 -2.11322 2.1677418 -6.4381056 -1.6956993 3.0679264 -3.6459634 -4.813271 11.58587 10.386708 8.333931 0.26948425 -5.070064 2.5680776 8.243992 1.6783233 -3.4790134 4.1725664 -3.7422163 10.977668 -6.162373 -0.4001192 -3.9174006 1.764332 0.49788052 -1.8195099 7.716813 -0.14187104 2.2812908 -4.3002925 -0.8299638 -1.8684971 -7.8730536 -8.591343 -1.3266252 7.976472 3.4940667 0.89708257 -4.753183 0.13051824 8.579367 -5.802871 -4.9286304 -7.6036925 -3.8557048 7.7140756 -4.506112 1.8333364 -2.2701535 7.16126 10.222734 1.8545878 -0.9818435 -6.5607133 -2.328636 10.003154 -11.653187 11.401868 3.5877566 -1.2307748 10.775368 6.5990963 -4.464202 -12.448159 4.6916676 13.020913 3.483925 1.7576826 1.3438423 5.5264034 10.448885 -5.0381684 -4.9989524 1.5795816 9.751521 9.535975 -5.034397 -4.6937327 5.193182 -8.777064 -0.4323765 1.5558203 -3.758383 -19.174547 3.4269395 -0.49323988 -3.574663 5.936809 3.7406201 4.9874964 -8.622555 -2.6993165 4.1081524 -9.456652 -6.5513945 0.8856624 -3.4909492 11.3272505 8.961874 -6.105064 -7.5524497 -2.8648982 6.553371 5.8084 -4.810849 1.2465861 -5.8680043 3.112168 5.866795 -3.7483637 6.2611275 5.2240963 -1.1797755 -5.326855 -4.781375 7.8309593 -6.833918 -8.625241 6.5709143 3.078751 0.3896787 9.8111725 1.8517177 2.2516022 -3.513442 -1.5290725 3.390192 5.611272 -3.3144102 0.25019395 2.0964258 2.6443498 -8.580686 4.492049 4.266611 -1.2071044 4.605882 2.519777 -7.4085426 3.6457694 1.1981695 1.7490184 8.082708 2.5793238 -1.5990158 9.018103 1.8082355 1.3229687 1.0535752 -2.7888923 0.43162295 7.776154 -12.304928 -5.8807826 -4.0274005 -10.246358 -4.6333346 4.2904496 -5.6791887 2.6509671 -1.9714036 1.2355514 6.298627 6.235703 -3.5798564 -0.36999047 -0.666099 2.9264693 -0.79290134 1.0572304 -6.963658 1.5637112 -6.249709 -5.1924343 -0.9199486 -3.9872184 -2.004046 3.6757884 1.7137352 -5.271253 0.6322482 8.164285 8.550997 3.646677 1.942831 -5.5479217 3.6224582 7.3302574 -8.555306 0.9302238 -6.643897 -4.185128 -2.9286666 -11.495298 0.99297285 -12.116669 -0.28068763 0.8684379 -0.102499396 5.0967603 4.5468326 3.1005363 -5.667438 -2.5572987 11.0946865 9.994956 -7.762065 1.8541183 8.2975 -2.6063683 -7.8923736 -17.639778 -6.2590904 -11.547502 6.8511825 5.217069 -6.224614 -5.5426383 0.67855424 11.758551 2.991455 1.7463964 -0.4008484 15.160871 -2.074655 -0.38092342 -6.6166205 5.194659 1.2677611 -0.5341335 5.3762937	Notoamide E is a pyranoindole that is notoamide S in which the phenolic hydrosy group at position 6 of the indole moiety has formal addition to the 3-methylbut-2-en-1-yl group at postion 7 of the indole moiety to give the corresponding 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indole derivative. Isolated from a mussel-derived Aspergillus species. It has a role as a mycotoxin. It is a dipeptide, a pyrrolopyrazine, a notoamide and a pyranoindole. It derives from a notoamide S.
1549097	-0.19100705 1.098187 1.9775814 -1.6114393 -0.5009273 -3.6110024 -0.12602888 1.5316385 -1.7865444 2.3415399 4.03933 -3.4291487 0.09125405 -0.67042744 -1.1314713 -2.112929 -2.6910615 -0.14081427 -2.59496 0.90655494 -5.402013 -2.0949774 -3.3805263 -3.40804 -0.8584902 2.9140306 0.3374107 0.28808844 -1.1155477 -2.1304917 -1.8671114 -3.332764 0.2913871 2.4061425 1.9899782 0.37673268 -1.2450745 2.2735968 1.6390849 3.8835065 -1.7247894 -4.2528276 -1.6468959 1.1110619 -2.3469594 1.3455713 0.7542261 0.08015137 -3.2002363 1.1302154 4.169496 0.039462283 2.3869646 2.1206112 2.3891687 -0.057916835 1.6475812 -0.4815392 -2.1779785 -0.13096277 0.26608866 -0.8242931 1.0249053 0.44319913 -1.5900599 1.9475077 0.71908075 -0.09927356 0.4618758 -0.46258205 0.8779223 1.9163064 -2.6041472 -1.2377607 -2.821212 -0.6377043 -1.9545513 -1.5375097 0.15683988 2.289964 -1.2713577 -2.2834048 -0.8637085 1.421574 0.98883325 -1.7200379 1.0112475 3.776902 -0.92145085 2.9948497 -1.1359783 1.3282766 -1.5606843 0.62672377 -3.5784943 0.5519409 1.7890481 -0.9163343 -1.1789267 0.27787983 1.9259837 0.7906604 -1.5038096 -0.7098822 -1.4193671 -1.2962043 1.1965464 -0.8297269 0.73701775 1.4169042 -1.8757789 -0.91652536 -1.193681 0.6303477 1.2101494 0.35581526 1.1877384 -1.6183816 2.7025158 0.8757711 3.4995232 -1.3693863 -3.4748275 -2.0877206 0.15710977 -2.0428855 3.656003 2.6173103 0.5169529 -0.20209458 2.9084406 -1.0641448 -1.0957825 0.9541435 0.6421186 0.37832797 1.7165715 -1.5824149 3.6101308 -1.1995959 -0.88405967 -0.19333568 2.9023414 4.418778 3.973213 -0.90514195 0.9060921 2.4974952 -1.0540409 0.27143678 -0.32571286 0.90987664 -3.1292388 -1.6830451 0.81670576 0.19609565 2.0850818 0.62764806 1.3804086 0.8409192 -1.8885322 2.0718303 -0.66755354 -2.1555212 1.7558633 -3.9346259 2.043584 0.97850114 -1.9517906 1.6342613 -0.30443612 1.5337496 0.57022 -1.6274291 2.0543492 -1.6369702 4.04641 1.0325563 0.1352638 -4.22945 2.7253907 1.646416 -1.1314347 -0.9883834 1.4614989 -0.7106956 -3.1072454 0.13701317 3.0463994 2.1036046 4.6545486 4.9817753 -0.06154947 -1.3909081 -4.565686 1.1327018 -0.4641643 1.0941432 1.2694067 -1.0716792 -3.8311644 -0.4486316 1.6045451 1.9840343 -0.6032182 -0.71107244 0.64548635 0.11642453 1.8780804 2.2847047 -1.619261 1.0678256 -0.0152307805 0.6340501 1.7847537 0.44262767 -2.4397094 0.15104146 1.3675426 0.0008157976 0.39890733 1.0741458 -1.4048573 0.75494975 -4.4104857 -1.6492575 0.14275564 -1.9521141 -2.5755873 2.0669503 -1.8927885 3.5742338 -1.6980335 -1.4575931 2.8212361 -0.16993454 2.2720249 -0.8880117 0.9400178 1.138092 2.7493358 -0.16406289 -0.5804589 -1.9112964 0.4506181 -1.5041374 -0.057697292 1.3427372 -2.5157266 2.1312096 1.7086335 2.0815904 0.40589014 3.175175 -1.4423658 0.76561457 2.4522166 -5.001024 1.8265585 -0.7501882 1.0495403 -1.4162714 0.85539675 -0.85615253 1.0161476 0.82138467 2.4275978 1.2922955 4.2821116 0.22464897 -1.3382859 1.3980267 2.9487526 3.0433917 3.3980966 -0.91618145 2.1143718 0.2870807 -1.1657298 -2.0802228 -1.5511417 -1.7491624 -4.204602 -0.85299 4.1712103 -0.34776223 0.12527262 0.54843414 1.7943692 -0.07483552 6.28187 0.8349236 0.7821549 -2.5137506 -0.051985502 -1.4519966 -1.1278229 1.2836947 3.177627 0.0913558	3-sulfino-L-alanine(1-) is an alpha-amino-acid anion that is the conjugate base of 3-sulfino-L-alanine, arising from deprotonation of the sulfino and carboxy groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-sulfino-L-alanine. It is a conjugate acid of a 3-sulfinato-L-alaninate(2-).
24883442	2.1536984 7.315563 -0.7106262 -2.1433623 -1.7763326 -6.9468474 0.9474628 4.2024436 0.418315 6.0897694 5.519573 -3.4754999 0.93106836 4.6616354 1.7637473 -1.8166299 3.3924751 -1.0148672 -9.77762 3.0395842 -4.24765 -6.229663 -7.1621795 -4.145448 -6.6682143 -0.56708336 1.2212688 8.900271 -2.001255 -2.3545604 -1.4402915 0.5721144 -0.25081822 1.8193365 7.41718 2.9525735 1.1088048 4.60983 -0.25976247 -1.7344615 -0.11832687 1.7763005 -2.160808 -5.231131 -5.740164 0.416664 2.1393073 -0.5830393 0.1901567 2.3811197 7.830247 -1.9669458 4.236711 4.9283347 7.3189435 -1.6276629 -1.4548413 -0.3145288 -3.6281908 -5.687273 2.0431416 -4.453603 4.1821966 9.426525 -2.6938298 3.1707716 2.5096726 -2.461676 5.860377 1.1926 2.6808243 5.048966 -9.769223 2.800664 0.3119612 1.1379546 -8.346093 4.0943656 1.8173182 0.020834446 -3.8343203 -1.1545992 -1.5214819 1.9538127 0.61999774 -1.6417291 5.60977 -0.21020572 6.280174 -1.3116022 -1.7205448 0.1408288 4.3632097 0.5439868 -3.134166 1.4278675 6.8914995 -2.1442327 4.1022177 -0.78758407 7.2242374 1.6933367 -6.3015313 -3.2573113 -3.4804103 -0.8897941 -1.3830957 0.11460057 4.12498 5.470254 -4.39488 -2.9416673 -5.622414 0.19637243 2.4659383 -1.8037996 -2.2632773 0.64455664 4.456587 4.460526 4.810335 2.1372626 -4.958388 2.0903587 1.9376553 -7.8097515 7.6884594 7.42042 -1.9285719 5.877312 4.298399 1.7823308 -9.01729 5.8758597 9.310239 -1.3087535 3.354913 2.175432 12.474637 4.5846972 -2.9079137 -1.574834 -2.2801728 6.352246 8.331741 -12.801167 -0.043934166 6.810449 -9.115508 2.8497486 1.2207472 0.62353224 -11.878103 3.2489676 2.5580535 1.8314431 5.991023 10.344288 8.850531 -3.8607774 -6.1775365 2.942832 -5.5290027 -5.2854333 0.46707702 -2.4244041 6.7680326 3.8341157 -5.5516815 0.38671768 3.0734138 8.499028 2.568759 -0.26873732 -3.7041876 -2.989991 11.773387 5.991835 1.0969521 -2.3433535 -0.43546867 0.041401565 -4.597185 -0.8612822 5.938393 1.1577508 -1.7517196 -1.3199673 2.0518513 -0.26620317 3.3482993 8.50108 3.9180377 -3.7153664 -0.44602525 2.6711612 5.8090515 -0.48975292 -2.0761826 1.1997895 -4.3211923 -1.9954369 5.6501813 4.6381006 1.998004 0.49307084 0.58566695 -1.5883808 4.135043 4.2019014 0.14979358 0.9862355 -1.3259068 -2.6523576 0.2536097 1.6061677 -0.02440904 2.0232775 8.542185 0.13221806 -3.2446933 2.7786841 -2.3458295 4.3977146 -6.303817 -0.5198413 -3.9552488 2.999026 -2.1264412 2.3171275 0.88725185 3.5951715 -1.6784997 -2.7650979 1.1424508 -1.1023611 3.8340058 -3.94722 -4.485026 -5.143634 1.1610229 2.8970897 1.6990361 -4.4893503 3.465294 0.1509218 -3.4463274 -2.0587206 -0.16426492 1.0437872 1.7329925 1.9929067 1.0576332 1.512564 1.1763362 0.3913866 0.81007135 -6.094799 -1.0839261 1.2760504 -1.5057786 -4.0285196 -1.2656127 -3.0160344 1.2838793 1.5011206 3.8250284 0.38752425 2.234654 -3.391889 -3.1599524 1.2405008 2.5303926 -2.8233075 4.906222 3.6814382 -2.3159 -4.1988235 1.7850871 0.2859082 -2.993087 0.6742118 -5.9977655 -0.093784004 3.030835 -5.2711387 0.37276292 -1.5001531 4.4925437 0.78558683 5.082455 -2.1401482 3.9042623 -2.1884751 -0.87321633 -4.8661323 -2.709545 3.297823 3.4968224 4.107419	Lavandulyl diphosphate is the O-diphospho derivative of lavandulol. It derives from a lavandulol. It is a conjugate acid of a lavandulyl diphosphate(3-).
2784	5.148418 8.284207 -1.2397808 -3.5523157 -2.3520947 -5.7409835 -9.121428 1.7066044 -5.5068426 6.664429 5.3028846 -1.8269861 1.7985686 6.722431 1.71604 0.23944148 7.372717 0.6859584 -6.417793 6.4095106 -5.4303436 0.22607914 -2.590813 -7.856906 -4.144262 -2.054445 -1.2801533 12.909343 -2.4183936 -3.7520247 -1.7970436 0.15110579 0.9638959 3.7108662 2.5772228 1.0798424 5.522105 3.4453359 -0.5371543 -0.1748237 -6.4743485 4.8131847 8.1603365 -0.67240846 -4.2551928 -5.9544277 9.019669 -5.987532 -2.3277845 0.036247194 7.9526043 -1.3923899 3.984701 -1.3242619 -1.438547 1.5704014 -2.2514138 -0.9578543 -5.4021645 0.53279823 3.1583781 -2.8624392 -1.0148567 8.929625 -0.24990338 4.211418 -2.7153044 -2.3732326 1.1447105 1.7487209 -3.4992049 6.052045 -2.9617136 2.1040103 0.55558217 -1.3818676 -5.4347806 8.523787 5.453328 5.1375313 0.8153285 -2.2825882 3.2752237 2.7143288 -2.680815 -5.7696657 4.753795 -4.1500416 13.164156 -2.25263 -0.562623 -8.884188 -1.9566818 3.8976183 -1.923816 2.2111182 -0.18532321 -1.2958401 -5.8671255 -0.3639918 -0.97326475 -3.9990213 -5.4497476 -2.049039 2.274169 3.5662084 -3.6452668 -6.713991 0.4698096 5.584667 -3.0682228 -3.0849838 -1.973261 -2.0936635 5.6469827 -3.7537937 1.0065 2.6529686 2.509464 3.7481198 -0.64026093 -1.4719068 -4.2517905 -3.0385396 8.284714 -10.355463 6.5852065 5.339872 1.0398136 5.1352262 4.5647416 -1.0773827 -10.201739 4.0721555 6.2139373 4.249832 0.24957979 -2.8796368 -0.6429674 3.05829 -3.8424413 1.9796333 1.4153101 3.6126683 9.303597 -7.170795 -2.2237337 5.1775064 -6.2157307 4.0224395 7.147701 -7.465189 -8.752607 2.2037175 0.09043333 1.0007384 0.7610146 1.8957129 4.1683 -6.688002 -4.14911 -0.5055103 -7.845263 -2.6690853 -3.261791 -2.3921177 13.900897 5.1030827 -4.17738 -4.1958776 -0.20909789 -0.8632534 6.6071415 2.7006052 3.446844 -3.9197721 3.12368 3.424738 -7.8761883 1.6644852 7.2935066 2.6353574 -6.043985 -2.088569 4.2059846 1.197186 -6.164469 2.0267303 -2.6363907 1.9605448 9.643927 -0.043124977 2.549952 -4.260709 -3.217137 -0.8792771 4.987705 -0.19544983 -0.2651617 3.4940267 2.5778804 -9.161257 5.1257935 5.786491 3.7413251 3.065866 2.3041399 -1.6298343 5.560438 7.667865 0.5619888 3.7119648 -0.80673045 1.253685 3.2871282 3.7671893 -3.680785 -0.46199444 1.2167761 -1.1309624 6.7930026 -8.966391 -5.742284 -3.649504 -6.98723 -4.083417 3.614331 -0.541819 1.9888917 -0.034804188 4.515124 8.7225895 6.0410156 -0.70960736 -0.88257754 3.774877 -1.4486022 1.7915552 -0.25598565 -2.0371652 -1.7824719 -6.3762407 -3.8240335 0.87484056 -4.7903013 -2.064905 3.2529588 1.1655662 -6.7961016 -0.078137994 1.817107 9.700917 5.765855 -2.5163307 -4.450594 4.461613 5.1474867 -6.5939665 0.21228525 -3.8126369 -5.132928 2.2351184 -6.2155337 -0.9396527 -6.7814813 -4.8591266 -4.22552 -1.0839565 3.1140115 5.6887918 0.7720002 -3.0703504 3.147985 8.9371805 11.570872 -8.059839 -1.3841915 1.6615461 -4.349481 -4.061487 -10.427936 -9.246251 -9.24281 4.570582 0.6840552 -4.831302 3.1753323 -5.213083 3.0580256 -0.1768983 2.9985313 1.1137233 10.382267 -1.9702673 2.8639498 -9.639564 0.5507194 0.9027667 0.8135959 5.573844	Clidinium is the ester resulting from formal condensation of benzilic acid and 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane. It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has a role as a parasympatholytic, an antispasmodic drug and an anti-arrhythmia drug. It is a quaternary ammonium ion, a carboxylic ester and an organic cation. It derives from a benzilic acid and a 3-quinuclidinol.
70679120	9.028266 12.620206 -1.5591542 -4.4316387 -7.557453 -20.626707 -7.2733994 0.25434625 13.35915 15.069014 9.629885 -8.480647 -11.324433 23.67015 7.995038 3.1834157 21.88463 -7.365868 -35.17834 17.823761 -11.811683 -27.027037 -21.662998 -0.46002367 -20.659622 0.95601124 -0.7209983 27.163923 2.9714 -11.329274 6.2192893 -0.71871185 -1.7760006 14.488139 30.231176 -2.5300946 -6.5034275 15.981096 -7.601823 -4.8933992 -18.73981 10.060391 14.604943 -1.6381186 -0.11038671 -5.6025987 3.7576032 0.2890681 -1.8014812 22.869822 13.448367 -15.26903 15.7162285 -3.0283198 15.95798 10.002705 -7.849734 16.085257 -10.036962 0.17525047 12.223683 -11.619426 -5.736719 24.512505 -9.6206255 -5.609497 7.9262323 10.533015 5.3730764 -11.167009 -9.173634 5.0709805 -18.559364 6.6723943 6.34957 -10.856365 -21.601496 25.220186 7.1569123 11.064435 -17.578781 -6.189991 -1.1664481 13.886957 5.6917677 -14.863532 13.161416 -7.5070276 24.809412 -10.678523 2.827347 0.38093376 -5.7575397 2.919647 -10.774102 4.5722833 4.9455757 2.2447898 -0.24345413 -10.950744 9.461326 -16.241423 -21.55826 -1.4466668 20.57881 11.899252 -11.269227 -16.400747 -9.243355 17.126324 -18.842148 7.064828 12.572779 -0.89257276 24.432293 -15.086213 -4.193712 3.088895 17.010635 11.767076 9.009539 6.7343974 -14.552028 -6.2948346 15.909957 -33.776447 27.370714 9.77732 -17.434366 15.046626 2.7110858 5.413546 -26.340946 19.69522 28.627962 9.153997 13.212238 1.4561023 17.274996 23.985016 -11.118234 -0.24489804 -0.9847938 5.726687 15.452605 -6.857595 -14.175926 21.65017 -17.633745 0.39355755 2.9077005 5.2194963 -16.634474 2.6977985 3.4430108 2.0825176 24.236546 12.317114 20.287539 -9.546952 -25.565228 1.8782206 -16.39787 -2.7849016 -11.807983 -4.7770405 36.2702 13.905049 -21.948727 -6.9643383 8.993985 15.974472 6.150066 1.2673874 -7.473224 -3.1567745 8.544189 19.906826 -3.207409 5.5916567 -13.154861 8.8155775 -19.127962 0.17245317 3.6264977 -5.2116485 -3.2801974 -6.105419 5.392938 0.9509537 12.305207 12.384746 6.489369 -1.0201538 6.6548924 6.2424846 9.080779 -1.1255755 3.270479 11.048171 6.1686172 0.5074489 10.96428 21.80095 13.638294 8.211941 2.630974 -0.5983334 1.5280113 15.487765 4.349224 -5.439736 -14.949358 -12.555356 -3.343783 11.541804 4.5544715 -5.900685 -3.8508246 -1.6708039 4.0873113 -10.67366 -2.6184242 6.5815907 -1.5650384 -18.696507 -13.107491 3.010069 8.12698 6.8891997 2.8997638 0.1598197 11.139271 1.3695388 -0.97311646 8.008204 11.563724 0.17484352 -13.537446 -16.839838 -11.436917 -3.8988552 -7.9898233 3.7964268 1.0823126 -1.762977 1.5700568 1.1320912 -6.235227 -13.934676 7.0235496 3.7363775 -7.1414933 7.1159296 5.1997857 14.884782 5.1537595 -17.680105 -1.2857711 7.0259566 -16.127682 -1.576278 -5.522665 -1.5116488 -5.8258843 -8.97915 4.341845 0.04989563 15.294934 0.19602369 1.4532936 -4.188741 -2.7833285 5.8850613 23.521978 4.384141 -2.7789454 -8.257282 0.8219402 -2.7911339 -12.849418 -11.5946865 2.2868755 7.314311 4.2682776 -20.553066 -19.383762 -8.175635 20.951927 6.1592364 2.2910478 -10.1184 31.498549 0.019392993 -2.4547966 -27.539238 0.20885602 -7.9569025 5.355779 11.6890545	12-O-acetyldigoxin is a cardenolide glycoside that is the 12-acetate of digoxin. It is a cardenolide glycoside and an acetate ester. It derives from a digoxin.
129626729	6.4621267 21.733597 4.2633066 -7.6897464 7.278173 -26.620619 -3.2162957 16.277279 4.3621526 13.459071 15.736839 -16.858385 -0.7416681 8.015085 4.9379835 -8.46187 6.8999505 -0.22803229 -35.628834 14.916636 -21.650536 -19.230387 -18.576914 -19.27112 -17.070662 8.4493475 4.780294 18.923178 -8.558485 -15.305354 0.46688986 -0.942078 3.0374334 17.388401 20.629374 9.333312 2.4039812 21.112349 -0.6364703 5.425293 -12.900503 -1.2281379 -5.2995696 -8.163805 -21.102959 0.2453609 6.2929816 1.5291939 -2.1742923 12.139075 21.368832 0.6559156 12.616957 12.423196 19.222692 -6.334773 3.8353214 -0.8457761 -7.7749205 -13.644623 3.304049 -15.042338 12.959444 19.972063 -3.5981193 -0.4608658 5.8042865 1.2633919 5.2695274 3.8989105 0.259973 7.006633 -22.103588 10.77707 -1.1901 3.0103412 -17.839584 10.361775 5.9295707 6.7885523 -10.323622 -9.545468 -0.5126419 10.933324 2.4739907 -3.7189782 13.86894 7.476076 19.669252 -11.400062 -3.23488 -0.87101924 7.722631 3.6201737 -5.3370423 0.34491256 14.347919 -2.647947 6.7210917 4.9895687 11.457331 10.562246 -13.153087 -2.744105 -2.0978696 -1.5840464 0.6464712 1.7662071 7.16004 23.980726 -19.263182 -3.6711135 -13.381239 -2.7137609 14.190929 -3.9515412 -3.438369 3.576103 15.076447 15.690461 19.480286 0.7850137 -27.781044 -0.9431351 11.680797 -23.858961 29.997328 17.967064 -3.790732 21.137955 16.10048 0.24439636 -19.387196 20.633562 28.714138 -0.36312276 8.367463 0.93900347 30.744879 15.613025 -3.7464962 -5.217786 4.4226403 18.051634 30.226196 -26.399055 -8.045682 27.907013 -24.912247 4.9530873 16.648146 0.27228022 -25.603012 5.2628064 -8.3922825 6.572357 22.03466 23.20077 26.829113 -11.847209 -16.204224 1.5537703 -23.913448 -11.5814495 9.797283 -10.537062 32.661716 13.180067 -16.770285 -0.680417 7.201538 14.9357605 11.90591 -6.202758 0.30063277 -6.700011 28.506552 12.0503845 -6.023363 -8.650313 1.7528608 -2.5300922 -8.55763 -0.52005196 17.728456 3.1377513 -2.1440744 -4.3087635 4.840067 0.9110182 16.087997 14.977741 2.685532 -5.7413135 -4.570801 8.260069 3.0048106 -1.8228409 -1.7545936 -2.207342 -9.101526 -10.154308 13.358713 16.530949 3.1934536 1.3770821 2.4635751 -2.8638887 12.319462 13.99202 4.547021 3.7899628 1.2986373 2.0688462 1.0569502 12.699213 -8.588001 7.9191365 14.639503 -2.8082125 -5.0656095 -7.4690704 -8.681037 10.020028 -21.543783 -10.07086 -7.6645303 2.632673 -0.3526939 0.55718714 -0.070564 13.167935 -8.491092 -5.964334 0.048684932 1.8651872 19.841562 -3.544415 -4.882094 -5.162039 5.5297766 -0.19709623 0.050520033 -5.4811025 13.574324 -1.4498796 1.5916293 -10.041787 -5.199246 0.60398364 15.62145 7.8201895 4.561902 2.169674 -2.6660612 7.1560025 5.575791 -22.486385 -6.553348 -2.4243386 -2.7790039 -10.330717 -5.0052714 -3.6961935 7.9132314 -3.5713649 9.357206 1.0241317 11.457074 -7.676627 -0.33888194 4.4143867 11.865363 -2.2459278 23.133793 8.246522 -4.6599526 -14.33281 1.9825604 1.0967855 0.5902441 -7.065492 -8.479755 0.9894985 15.355612 -9.4527445 0.016147483 -6.327355 10.938273 -3.879957 16.47456 -4.0030465 17.357697 -7.1336985 2.3116014 -20.303673 -1.4014883 7.820532 8.323614 8.1557	2-hydroxydecanoyl-CoA is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxydecanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxydecanoic acid. It is a conjugate acid of a 2-hydroxydecanoyl-CoA(4-).
102396	-7.8508463 4.633646 -11.297302 -4.543324 0.6049848 -21.898743 -18.470665 5.4986024 -8.022089 12.396552 23.744343 -24.189625 0.58228725 22.249422 20.026037 -5.7968016 6.698323 -1.9689889 -34.392567 11.85119 -16.340666 -6.93532 5.60782 -11.108946 3.7492049 -4.6717877 -2.744575 16.518433 -14.407501 -13.305596 -8.280315 -3.0936692 5.45277 13.539945 -5.3572016 13.630903 -1.9122367 7.8969116 2.5888634 -1.367985 -6.0249934 3.6544182 -1.971941 -6.414445 -1.3466684 -4.2699757 26.19248 -16.894995 -8.248418 14.956836 16.030401 2.2418041 12.307414 12.216293 -1.3277665 5.1090174 -20.202848 -5.0849814 -14.548111 -4.433547 6.9092317 -2.068527 -3.3015301 -3.6117382 -8.700844 2.0637064 4.753163 8.288942 -3.30139 7.4320917 10.674802 -4.34567 -6.8821096 1.9180205 -10.330549 -9.069978 -16.621248 17.094942 27.226423 26.110434 7.445472 -15.159195 -6.333819 6.1343207 -5.0133257 -3.1433024 -6.0813932 1.0687424 21.006405 -2.4037852 -2.0478818 -14.09193 -12.167422 3.192182 4.561112 8.922283 15.945053 -6.570813 -13.559779 6.637185 -12.982764 -9.496413 -19.08161 0.055243492 10.940429 -2.6769907 -0.5570007 -16.25228 8.871254 2.6584816 -26.211126 1.1122795 -5.792691 -7.9316916 16.566574 -2.6487603 8.35084 -1.3642944 -3.3357897 22.15739 13.7010975 -8.724197 -12.87668 -14.730415 22.303284 -10.294184 14.23317 12.228475 -0.8540721 8.950028 9.347232 -1.8156227 -13.201948 2.657919 10.972516 2.3183236 0.6005229 -20.629852 3.7623763 15.982653 -15.34662 -6.391143 -1.9048865 3.8075058 30.567966 -8.134589 -10.939045 6.279165 -12.769869 -1.9456842 24.772394 -17.381796 -22.84365 -2.5605848 -3.952383 2.7774103 11.01044 -2.1356852 -1.7401841 -10.212677 -1.5876336 -1.9333783 -14.732165 1.6596057 20.905157 -11.013252 21.34541 7.965938 -9.776122 -13.105341 6.4859905 -0.23321074 16.770489 -4.22948 9.368281 -1.4199364 18.601635 7.7882056 -12.421697 -0.43931448 15.259643 7.7934647 -13.212258 -7.2336884 7.817142 4.132426 -17.010666 11.8251915 0.004369054 1.7908707 20.907156 1.560249 5.263614 1.008007 -19.367416 -8.381747 9.991457 -2.556262 -4.329322 -9.761291 0.071187034 -32.948204 11.238016 11.427798 2.052807 6.9182897 0.0043130927 -4.8853726 20.336859 13.181362 -14.417402 23.393898 0.8527226 8.607509 13.521627 2.6414363 -1.7222587 10.478394 -6.9992456 -8.262298 1.0411615 -25.790968 -16.335154 -5.2588816 -13.297969 -5.021935 23.42126 -7.673763 9.8357315 -10.615402 8.022838 30.350136 3.0219607 -1.7051033 -8.015994 2.8533204 -6.548465 1.4880983 2.2913864 -5.838254 6.257955 -19.522219 -9.487109 1.8477877 -4.118502 -1.4368877 19.336912 -4.2188897 -7.444847 9.061209 -1.4375008 19.338398 16.82025 -0.12581718 -19.383238 -0.5235442 4.3561673 -10.330385 7.248286 -14.34227 4.4144845 -12.540388 -5.9417357 13.255759 -19.392014 -2.9101543 -6.846736 10.14547 -0.63477933 17.911644 7.299503 -8.222534 3.5998907 34.079464 27.65847 -13.654831 14.165647 14.964184 11.11924 -3.3113563 -22.830812 -22.88257 -15.801987 18.821562 26.050663 -16.07472 18.9216 -3.25746 15.957586 1.3339868 11.6070795 -3.6441667 20.349167 -8.391117 4.2044644 -9.062075 -0.53456014 6.298947 12.400273 8.071677	Durazol blue 4R is an organic sodium salt resulting from the formal condensation of Durazol blue 4R (acid form) with three equivalents of sodium hydroxide. It has a role as a fluorochrome and a histological dye. It contains a Durazol blue 4R(3-).
448758	-1.1989324 2.5961175 2.2646608 0.08733691 0.42151067 -8.91097 0.3251973 -0.50687253 4.4929366 2.4258018 0.249409 -3.1208315 -4.4135833 2.8550372 2.0360856 -0.73900044 1.5540314 -3.148506 -9.601767 4.4203367 -3.1215858 -6.0865827 -4.995736 -2.2238545 -3.0697718 1.8815857 0.6345848 1.8460768 0.7555925 -2.1300592 1.1253262 -0.93900865 1.3469731 3.9577568 7.634622 -0.23979975 -2.7463725 3.7262301 1.0573564 -0.3165413 -5.1544247 0.059048433 -0.8797344 1.0701991 -1.1524965 0.7288895 0.22931594 2.9335983 -0.60511243 8.967723 3.2732644 -1.6397053 4.6686187 0.11996729 5.659709 -0.08446951 -2.2389822 3.4876192 -1.9011354 -0.79245657 1.8774772 -3.1464458 0.25330216 2.0955386 -2.484219 -0.67763805 1.2422863 2.3219595 -1.1386228 -3.540522 0.6443732 2.2036445 -3.4590697 1.1574138 0.3071667 -2.8524933 -6.6416016 4.3907247 -0.6412664 0.7771925 -3.0604124 -3.4209576 -2.0494626 1.27018 1.6206447 -0.97186077 4.9217114 0.9738337 2.725922 -0.66548324 0.3531715 -0.05599305 -0.32499552 0.73197114 -1.1695917 -1.8854754 3.1248002 1.7804654 -0.24948734 -2.175375 3.7774775 -0.07998226 -5.951032 -0.11112951 5.283588 1.2896843 0.21415372 1.669589 1.1062038 0.9023761 -3.2588477 2.1794465 2.3626885 -0.80412006 7.156362 -4.698163 -1.4399776 1.350804 4.9160137 3.2886152 4.625631 1.0921845 -5.8276334 -1.5503345 2.2821178 -7.471788 6.3925586 3.2304907 -5.3523655 2.7323806 0.16692597 2.5792882 -4.4405103 5.934868 8.865115 1.7237393 3.4200926 -1.4441674 6.471714 5.335502 -3.222359 0.051048566 2.6964715 2.279939 9.000262 -1.5453645 -2.9418821 6.4896617 -5.4648356 0.9741116 4.324909 2.0577066 -4.695892 0.7442998 0.020306326 2.5870943 8.043873 3.5803447 7.5197587 -1.8247195 -6.856821 0.81269854 -3.0658674 -0.35360166 2.6647623 -1.5578802 11.291428 2.654984 -4.4439116 0.44301307 3.0093443 4.8685155 3.307438 -1.5824217 -1.1972985 0.53545165 5.0278497 4.8312464 -0.16020373 -0.6056238 -4.5713634 1.2178385 -4.0783844 -0.5938543 0.24822877 -2.52108 1.7967877 -4.0972533 2.215594 -0.1259498 2.8543534 2.7865987 0.34928393 3.2449813 -0.9516739 3.910278 0.48383075 0.4172393 1.3370558 1.283129 0.24311675 -0.36723238 2.3010342 4.887281 2.369126 -0.4464983 -0.81151974 0.21218686 0.15817189 3.4567356 1.1058491 -0.46123248 -3.1463299 -1.4726439 -2.7077048 3.1419594 -0.6170665 0.83235633 2.213873 -3.7076468 -1.1375786 -1.0891694 0.3880179 4.538017 -1.4385504 -4.713175 -4.592578 0.17964685 1.105301 1.8802257 -0.0877147 0.879297 1.2017075 2.351351 -1.0334741 -0.47906846 4.4489055 -0.18388502 -4.86704 -1.7413853 -1.7112494 -1.4278011 -1.391318 -0.5313488 3.4440458 0.8738632 -0.30821544 -2.3158016 -1.6646513 -0.67956525 1.7910283 1.1978745 -2.9945705 3.459599 4.035192 3.7598822 -0.13922745 -7.395078 -2.4524093 2.1747568 -3.1588352 -2.1582808 1.1562128 -0.44763225 0.75384337 -1.6234766 3.5211005 2.0104437 4.173007 0.41603592 0.12502621 0.5372032 -0.16431671 -0.3346901 6.3734045 5.9427013 0.5173532 -2.9842632 2.4083486 2.6646748 0.90278697 -1.4244097 0.4515361 -0.12276652 4.421551 -4.487346 -3.105987 -1.6236134 5.455103 2.4531386 1.4059074 -2.9369628 7.1546493 -0.9081965 1.1411333 -6.593126 -0.59036845 -1.7826807 3.4630249 1.6220434	Alpha-D-kanosamine(1+) is an organic cation obtained by protonation of the amino group of alpha-D-kanosamine. It is an organic cation and a primary ammonium ion. It is a conjugate acid of an alpha-D-kanosamine.
5371562	-0.33473352 2.2069378 0.25267473 -1.8782512 -0.48081785 -2.678121 -0.30539113 -0.3935171 -0.6330936 1.8322041 6.630429 -3.29018 3.2130294 2.0161026 1.2991912 -1.8731763 1.7334443 -1.9944613 -6.661072 4.3748913 -1.1250215 -3.3069303 -2.0483074 -3.368682 -4.4512796 -1.064705 0.7784697 6.010634 -1.934414 -4.199987 0.1676809 -0.9291717 0.11888079 4.562425 3.9465785 2.7147832 -1.6076652 4.1304836 2.6596658 0.36833727 -0.3870633 3.8062181 -3.4157028 -2.7593052 -0.7372691 -1.525182 1.8373082 -2.6477745 -0.72104836 1.5381589 5.7825127 -2.805633 1.25362 2.965796 3.6710062 0.044495538 0.095433235 0.17328577 -2.9756339 -2.581556 0.0809181 -1.1436403 1.620264 5.818029 -2.0237372 1.678056 1.3729823 0.023180798 2.3805196 0.46627575 0.49962083 2.442078 -6.2322145 2.3714185 -1.9932343 -0.053312153 -7.164586 1.9833837 1.526497 3.8887405 -3.6058016 -2.2395635 -2.5786726 2.6357458 0.85728574 -2.857932 -1.3021007 -0.1708921 5.2681575 0.0041099787 -2.6981728 1.1375136 2.5406735 4.5923204 -1.7438706 0.6974684 4.566025 -2.169877 2.414412 -0.53297925 3.7879984 -0.44482675 -2.9068072 -1.6152146 -2.4718182 0.46811962 0.35301673 -5.7567115 0.116402075 6.1020083 -3.1336918 -1.738926 -5.5446324 -0.105337694 0.5690379 0.3836823 0.016089693 2.0984476 0.7370156 0.65413594 2.4072316 -0.41645053 -0.8936445 -1.4477363 2.730251 -6.573006 7.382012 1.5462699 -1.0723063 4.912469 2.4439046 -0.924499 -5.0381308 6.0790043 2.0341694 0.16811444 0.25411433 0.34635082 6.6219263 3.6940424 -0.688097 0.04600492 -2.41963 0.64473903 4.505656 -7.0358834 -1.2340292 4.392619 -2.2203386 0.4181799 -0.08189841 1.0515184 -4.4548182 1.8284421 1.5320126 1.1509556 1.9899406 3.1540635 5.1376514 -3.233103 -6.567546 0.6586986 -3.1638358 -1.4510158 2.972557 -1.999941 6.139473 6.5651274 -6.547722 -0.07909906 2.8898244 4.630602 2.2033477 1.6999916 -0.24988784 -1.8915112 6.1182685 3.3613808 -1.2686045 -2.0428252 0.2126115 0.42165977 -2.273588 -0.44103694 1.5793743 -0.28666502 -3.8403435 0.7494028 0.009734688 -0.46105766 2.1933162 2.5357335 2.955514 -2.1117647 1.0178224 0.24935278 3.1549594 -1.5101719 1.0459388 0.3277451 -2.9546156 0.028918758 2.0712435 4.381409 0.45588934 -0.43550608 1.102367 1.953954 2.621608 3.3376086 -2.2836928 -0.05077578 0.6293643 -1.14529 0.8187483 1.4640465 -2.0416918 2.0808814 3.7943254 1.6592922 0.27424097 1.1538656 -2.4002633 1.7589731 -3.4041057 0.97607625 1.7165188 0.68775904 -0.38730776 0.34957463 1.5730467 4.768992 -3.268927 -3.1370227 0.6150217 1.5524477 -0.715276 -2.4390874 -2.8113065 -0.8162781 1.4552519 2.9345598 2.0160878 -2.4343247 -0.25411233 -1.2618335 0.428374 -0.9048058 -0.89717144 0.25240725 -0.54689777 -0.06506398 2.5396783 -0.7898924 -0.73276746 0.96111447 0.21202353 -2.3447614 0.5514159 -0.40916035 -0.17186448 -2.8801265 -2.398168 -1.656791 1.8753387 1.0409254 0.7830111 2.2773433 1.7586927 -1.375713 -0.09217559 -1.4660048 4.829701 0.9846285 2.7381725 -1.4715879 0.46837655 -0.19839792 2.230363 0.9147994 -3.975938 -1.2476118 -5.362721 1.9097052 2.6221542 -0.015245661 3.2668347 -0.4509889 0.25949013 -1.4392126 4.420388 -0.16165197 2.1051347 -2.239377 1.513896 -2.6863992 -2.1324875 2.2883348 1.3786081 2.910246	Monocrotophos is an alkenyl phosphate that is the 4-(methylamino)-4-oxobut-2-en-2-yl ester of dimethyl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an avicide and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a dialkyl phosphate, an organophosphate insecticide, an alkenyl phosphate and a monocarboxylic acid amide.
53356757	4.980306 25.06221 8.233447 -14.652831 7.0688996 -41.72662 0.8511535 13.538456 6.5434475 11.167552 10.499016 -27.07215 -11.711075 6.826928 1.9945464 -8.511269 3.3984613 0.77607906 -53.234528 16.325508 -23.945433 -30.011992 -14.3545065 -33.390484 -21.820686 22.211868 5.462569 24.100597 -9.355593 -17.96856 4.1404033 -9.257233 2.7941072 25.466616 39.435097 11.841508 -14.189695 41.0522 -4.411996 15.025685 -22.76303 -14.684537 -7.7111473 -6.157042 -28.839743 1.2803515 -5.332594 14.99103 -3.7017784 39.862595 27.898624 4.943902 24.372238 12.628271 34.429977 -15.606071 -0.4587126 10.303369 -6.6668715 -10.853193 3.4846258 -34.648605 9.346822 36.471706 3.332134 1.8907175 3.347825 3.0691113 3.6521091 -13.763074 0.38221043 3.387627 -24.802464 20.83188 -2.4127097 -3.863459 -24.727484 27.047033 1.9551157 6.737456 -25.641348 -16.561262 -4.7087073 17.33981 8.257057 -4.292532 24.590944 11.056558 35.931606 -16.212364 3.808374 8.362123 11.354462 -0.0920805 -0.0011231154 -4.8979197 18.48907 2.0331886 13.39569 12.262967 26.249693 13.646513 -29.947155 -4.1245193 -3.6388545 11.940956 3.0476444 9.71299 11.299428 25.630203 -23.129578 16.834167 -10.732133 -3.9856324 24.17478 -15.547916 -8.791501 14.469061 28.632427 29.331984 37.353905 12.230842 -38.4135 -5.262096 13.987824 -53.103626 36.571693 35.484215 -15.426733 25.230455 25.085943 -6.083812 -24.154652 28.25949 46.788425 -1.6503979 19.942598 -0.51039743 47.505947 14.898302 -22.33283 2.231901 6.334487 14.934022 53.648415 -38.91221 -20.084175 44.180805 -34.631138 6.8915224 24.007576 5.4362516 -29.80887 10.70611 -12.235315 17.172346 40.313145 35.78044 54.17954 -8.807894 -41.47775 7.5384197 -27.120224 -14.855037 22.513643 -2.030102 53.287716 25.613003 -23.716217 12.512465 20.440916 37.08577 8.664119 -2.7517653 -8.2811575 -0.4905852 45.72653 26.73496 -28.332829 -27.828848 -12.255493 4.4941845 -23.245674 3.3443224 18.904543 3.831821 5.737884 -11.647255 15.619359 15.859945 14.745221 35.509148 -1.5357368 3.0895038 -0.46344444 15.071348 3.7922025 15.40533 7.819182 3.2257922 -14.149787 -4.874942 17.177134 23.39435 13.838467 -13.958919 -1.8798842 3.0720634 4.668818 16.25611 -1.4446919 -4.1833425 -0.6672931 -19.036705 -8.294951 10.08209 -19.893738 1.6689448 28.247131 -17.479086 -12.343436 4.2647634 -9.167741 21.606712 -40.552074 -12.981046 -24.155548 3.095839 -6.339927 19.883717 1.9309916 8.963714 -10.466265 -3.6069667 -2.713044 0.051199578 39.74572 -0.2994637 -23.569948 -4.110109 -7.0143795 -9.459032 5.0559244 -7.338447 23.744324 9.492516 3.016984 -16.866838 -9.434489 10.769348 16.294392 1.9707738 -9.444383 15.926586 11.794879 8.459281 9.037744 -37.6303 -22.01626 0.7019466 -6.930442 -17.176561 1.9561768 -9.534768 17.133385 -4.63864 12.846562 -8.927709 27.11485 -9.901163 -9.106851 -4.5136247 2.8287132 -0.9303075 25.038502 42.724392 -12.544009 -23.719217 23.765696 -0.368666 -3.5233057 -11.389274 -7.9258556 -5.4497366 31.831535 -5.3613033 -3.2198832 -9.280535 25.588705 13.629009 19.94658 -5.9454737 35.66316 -4.677496 10.421844 -34.120274 5.6182723 -5.1802125 21.83289 15.90165	Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(2-).
25073193	5.932344 12.826625 0.3985642 -6.8952265 -3.6878314 -8.207077 -8.499209 2.0154467 -12.622631 8.515823 14.394201 -7.9094424 5.5205383 5.577082 3.8099205 -4.9491076 7.6604285 5.276184 -16.691988 6.288995 -2.6326787 -4.770051 -0.7589782 -9.051148 -8.449649 5.044753 6.684123 13.347037 -6.1499853 -7.747905 -0.66798687 -4.8806424 -5.4884863 5.6891675 16.800978 9.345166 1.3460909 5.818668 -0.177412 4.952484 2.51084 -6.778494 -1.2891673 0.40509015 -8.749249 4.7520666 -0.4468766 1.5606326 -3.8102825 2.7504048 8.870468 7.339556 5.9348125 6.204847 0.7155164 -4.0838747 -3.3411179 2.6214788 1.9894834 -6.240613 1.4266751 -9.609657 -0.4294172 10.788247 1.8160346 0.84318244 4.479931 0.23286211 4.9639273 -11.656864 8.1115885 -0.6178272 -6.2954164 0.19645128 -1.7038808 3.7551663 -6.53263 9.038096 4.5713973 4.8288074 -4.2151856 1.69496 3.3731585 12.47779 2.2569702 -3.1471303 -4.3665633 -2.4194715 11.457851 -7.0236406 3.801503 1.5506688 8.374289 -2.6055398 -2.1528502 2.6848848 -2.6340597 0.6880217 -2.240906 2.772903 5.470636 -0.7498538 -7.1117353 -3.3822975 -5.336324 6.604413 -4.6380224 3.6352065 3.8860621 6.144209 -6.1267524 -2.0058131 -12.895448 -6.966361 -1.568452 1.0826848 -10.3161545 10.019056 6.2460976 10.76034 13.5148735 -0.48162583 5.034833 2.966779 10.395084 -18.51396 10.969124 13.948051 -7.664241 9.029168 10.129151 -5.2100205 -5.139194 1.8882246 9.286679 -7.703366 2.1839895 -0.40573752 13.35072 4.06614 -1.2708222 0.40682104 4.6311555 6.4941487 9.196897 -16.039228 -4.2248774 8.2486105 -6.924573 -2.4874043 -2.750432 -3.9732263 -12.128786 4.4323854 0.5499542 -1.8579106 -2.024554 10.073457 14.234408 -2.8888285 -10.913557 9.151524 1.64839 -5.016758 10.114707 1.1024294 3.8177671 10.365289 -2.0998816 4.6006255 -3.005667 10.983845 -1.0763 3.6731672 -2.686937 4.498941 13.568245 4.0732694 -5.298803 -4.92509 2.2715824 2.2764287 -9.642563 -1.146277 7.368561 3.409844 -6.473471 -3.1940744 4.286161 7.225006 3.9123516 11.526669 2.7051406 -4.604397 5.9251256 8.0532055 9.331682 2.3530087 7.2248316 2.3101878 3.9634695 3.359075 0.77317756 -1.8707916 4.181701 -4.3937445 1.443296 -8.436626 6.503842 -3.954659 -0.35061353 4.481748 8.850903 -8.337373 5.5775175 -4.020691 2.651315 -8.634746 5.768726 -4.6587343 -3.1273875 9.941122 -5.0930195 4.2266045 -15.348907 5.2818723 -10.072887 0.12947676 -3.962224 7.020109 5.735603 2.357843 1.9970487 -5.1892548 5.0714993 -3.4403663 6.420496 -5.106777 -9.218007 -11.550724 -5.1056952 -1.9478512 1.8370335 -5.5152287 0.96334946 6.6562276 -5.887977 -0.12450624 -5.395221 11.111959 9.714484 3.6876056 -0.10798247 3.3692484 3.6833036 -7.7649007 11.724152 0.4236151 -10.578063 -5.7184014 6.692811 -5.972638 -5.4046645 -4.7861624 1.3607339 5.0249844 12.343483 -2.7664444 9.142104 -2.6574628 -4.2355075 -2.2003415 -1.0717958 1.5368026 -0.2571355 13.174718 -0.022711888 4.7455144 7.657402 -5.0420003 -9.309692 9.25887 -3.4433298 5.565054 8.271896 7.4397264 0.009570792 -2.8610628 8.865862 8.14305 5.158587 1.7932985 5.1338625 -2.7470596 1.3955853 -0.692069 -0.009964123 2.7366037 2.7427447 1.1883246	Resolvin D6 is a member of the class of resolvins that is (5E,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 4 and 17 (the 4S,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
7018836	-0.10175147 2.130377 1.3791237 -5.2824526 -0.01770696 -5.660965 -1.1533685 3.536669 -1.9434911 2.103781 2.8009973 -4.066939 0.0109499395 -4.135414 -2.2973452 -4.5390882 -1.3218943 -0.66705406 -3.4662433 1.098573 -5.007889 -4.265039 -3.5733035 -4.2946267 -0.7888966 3.1488218 2.9644847 1.847476 -2.2412202 -4.9471498 -1.2051766 -4.901753 0.12023893 4.0026045 2.5358803 1.6486347 -1.803578 3.6697676 1.5837343 6.2359614 -2.5929236 -2.7293496 -0.69006276 -0.56897783 -5.8739033 1.0591612 -0.5214873 2.242465 -2.8648407 3.8976007 4.242406 0.73361635 2.275017 3.313668 3.2232397 -0.68024343 2.6735225 -0.71891177 -1.4162284 -0.9930768 0.9822215 -1.1962535 2.7658293 0.82263434 -2.9493763 2.8368099 2.7521958 1.0171493 1.0748086 0.24229549 1.4621558 3.3124516 -4.6591783 -0.7377503 -3.34858 -0.9640658 -2.7630904 -1.0663173 -0.04174012 4.2223196 -4.2520723 -4.499112 -3.128951 2.9031153 3.2699668 -1.8037435 0.5367342 4.250317 1.1978834 1.7682154 -0.8649142 2.1377347 -1.0940337 2.6873918 -2.4727523 0.398263 1.0074843 -1.1393874 -2.3545806 0.14597443 1.821954 1.3374397 -3.1552088 -2.5328844 -1.2038872 -1.8339367 -0.29243937 -1.8011438 0.12566881 3.3548064 -3.2421582 -1.8756604 -2.9704041 1.9557228 2.756732 -0.92393833 2.4089954 0.8689002 1.8101106 2.766233 3.6040096 -1.3119366 -3.0740676 -1.2183188 1.0786777 -4.2478642 5.6696205 5.834924 0.59551495 1.3287957 5.798475 0.000500381 -2.9207163 3.919427 2.6055255 -0.34016567 -0.27901423 -0.30208662 8.418469 -0.2322375 -0.27586818 -2.055504 1.7091311 4.9676795 5.129015 -4.766672 0.0006080419 3.9790957 -3.2201009 0.53132105 1.3518577 1.2334206 -3.487022 -0.9710334 0.106033884 -0.089179814 5.616652 2.3267055 4.835135 -1.2685987 -7.004556 0.7227584 -1.651007 -4.4339128 1.7861046 -5.3405004 5.031232 2.6803503 -5.061593 1.8993303 -0.87065136 3.2006612 0.9672205 0.40098852 1.0126172 -2.861233 5.754986 5.030021 -3.7910647 -7.7106395 4.4801183 -0.45554927 -2.8623385 2.2050006 2.4655392 0.6185156 -2.5990474 1.1083187 2.6651998 4.2705274 5.8587246 6.252435 0.18175943 -1.5217009 -4.6892138 1.1513779 1.8788148 3.2295442 1.6917003 -0.49254394 -5.3310504 -1.8235346 1.53978 4.100358 -1.624364 -2.1440105 3.083092 2.9587443 2.1458569 3.6922839 -0.50689214 -0.084781 0.04063186 -1.902862 2.2122293 0.94524544 -5.1930227 -1.5673953 2.6106696 0.9931035 0.9566941 2.637041 -3.6107814 2.2375617 -6.1236305 0.21421176 -1.1484371 0.2874664 -5.1820045 2.6504507 -0.8760034 1.035624 -5.440048 -1.9852283 2.3029444 1.863915 5.199494 -1.0585312 0.1343516 1.5789038 3.414727 1.5114096 -1.4579097 -1.1301372 1.3640122 -3.4498591 -0.20783892 1.4460688 -2.756599 2.0227485 5.267643 1.0725619 -1.410283 2.7585764 -0.70025593 0.8708724 4.5909476 -3.910644 1.6613579 -2.4558368 2.0230207 -3.871202 0.53075874 -0.30713007 1.9261734 1.1040267 1.1328864 2.548314 5.18161 -2.0688827 -2.796814 1.7416755 3.92125 3.5056689 3.8042524 -0.6387009 0.39590627 -0.6626997 -2.1977518 -1.1607666 -2.3277903 -0.34731284 -1.3272862 -1.2018887 4.3494086 -0.6766789 0.1799182 0.338674 2.3795855 -1.5593011 7.8637013 -0.710268 2.610695 -1.9229515 -0.6194087 -4.7730126 1.0441331 0.019583493 3.9310467 2.2705538	Gly-Gln zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Gln. It is a tautomer of a Gly-Gln.
39040	1.2917538 5.380091 -3.3747017 -2.909785 0.82547534 -1.9884037 -5.985615 2.9168818 -1.7727174 1.944186 3.8349211 -5.0848584 0.9412845 8.281795 1.9089795 -2.4150467 1.8071944 1.0736228 -6.0444736 2.7469153 -2.1804438 0.2545251 -1.4007452 -2.3562896 -1.0699394 -0.45987347 -1.3671445 2.613554 -1.3897614 -3.7313309 0.52140445 2.2771473 2.147828 3.0380826 1.1593004 2.3407676 1.3647562 0.763491 -0.04801453 -1.3488151 -0.66345245 1.6951559 1.957 -0.88764584 -2.176628 0.97186184 5.9276032 -3.5007257 -0.108771525 -1.2627995 3.4598184 -0.79060984 1.720467 2.521847 -1.8496629 -0.22874786 -0.96694684 -4.1831093 -3.541115 -0.93569434 -0.019311197 -1.2011732 0.38063908 1.606925 -3.048663 0.6996973 -1.8506105 1.3616345 -1.8730295 1.559135 0.25689468 0.92797184 -2.2411935 -2.0382543 -2.0547802 -0.40219215 -3.5249023 2.9536088 5.7573857 4.0154066 1.4311395 -2.386703 2.8293214 2.1288545 -2.0006402 0.9861397 1.8855113 0.62519956 4.374264 -3.7664728 -3.5047987 -4.2314134 0.12500705 0.31332874 -0.6360781 2.1641219 0.12913989 -0.53364664 -2.217712 1.5572135 -1.4898688 -4.652294 -3.0448925 -0.64852643 2.8124979 -0.0714277 1.0732229 -2.3662713 0.19316897 2.5896153 -1.8134204 -1.0315214 -3.6638587 -3.8766048 3.933813 -2.551673 2.7313836 1.1885861 0.7172334 4.21788 2.3601139 -2.0893226 -4.189105 -0.61955494 4.9348745 -4.3964624 5.840349 2.010757 0.94199556 2.510043 2.236626 0.3585802 -5.574574 1.5755178 5.9904313 0.63964623 0.4122328 -2.8270335 1.5136058 4.788311 -0.8744029 -0.12930742 0.30054805 2.47194 6.1768622 -2.8931131 -2.1323035 4.263574 -4.7796865 0.5407275 5.4175143 -2.5064378 -6.146774 0.740387 -2.096204 -1.9143735 1.3023063 1.7522316 -0.07069959 -5.956674 0.772874 -1.0245608 -6.677262 -0.2720237 2.0599368 -3.6174817 6.9153423 3.1492214 0.66309917 -1.1843238 -0.5459039 -2.6134017 6.1168356 -0.797348 3.1521904 -1.7736509 2.6262445 -0.13959652 -1.6235611 2.5429728 4.244597 -0.5784632 -1.0227984 -2.5907443 2.9773052 -0.6777323 -3.4911635 2.4269593 -2.0777266 -1.7051196 7.438593 -1.8031789 -0.7803831 -2.5418763 -2.4363544 -2.3929396 -1.5433024 -2.0935721 -0.68326056 -0.8260491 3.161822 -5.1527596 0.13613686 0.7617219 0.24528454 2.5948293 0.6195701 -3.4050071 5.4697423 1.4460301 0.19807662 5.339461 3.0712545 6.0741305 3.124521 3.1738696 0.13114303 3.687036 -2.4547534 -1.5789924 1.9246492 -8.258514 -3.9926307 -3.6362448 -4.7943664 -0.6368327 5.7289696 -4.237494 1.6347414 -3.590745 1.1427615 5.9094605 1.1715628 -2.033163 -1.4822755 0.57435423 -2.4476767 1.4009899 2.2738526 -0.05600161 1.7117258 -6.4069457 -3.7268867 0.029650128 -1.0898699 -0.503527 3.7748506 1.1787654 -3.0126472 1.5939353 1.4489635 4.4395237 4.305284 -1.63736 -2.8540118 0.7798192 2.2810876 -2.518235 0.56580794 -6.479527 -0.25876385 -1.1182176 -4.570059 3.8795376 -4.279116 -0.52822167 -1.8265765 1.3753763 -0.39010316 4.4930143 1.1682384 0.4171852 1.6871243 4.5527506 6.134487 -4.6056147 3.0142348 2.5865648 -1.6047637 -0.96400785 -2.4942176 -4.2193856 -2.5518043 4.4275804 0.8325943 -1.3061994 2.484245 -0.3278798 1.1860787 -0.8525753 1.4204022 0.5450966 3.0631645 -2.6023748 1.1239146 -3.0316598 0.08531326 3.2291443 -0.4846592 -0.19154729	Tricyclazole is a triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole which is substituted at position 5 by a methyl group. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a conjugate base of a 5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium.
23657816	-0.07181786 6.4175725 -1.0151234 0.3686068 0.08026537 -10.458288 1.0580821 3.3123567 2.0119317 4.910364 3.5169256 -5.5253944 -1.5956703 2.0443099 1.9014115 -2.9960618 3.2667384 -2.9157937 -14.616384 7.3218207 -4.8546896 -7.6904793 -6.9900827 -3.284322 -6.934628 2.069365 0.7663845 4.262845 -0.88735634 -5.76897 -0.8898508 0.35541517 2.5246942 6.004244 9.74728 1.950394 -0.9695046 5.1605554 1.7930996 0.88104415 -6.749681 2.2638314 -2.2153337 -0.45393312 -6.05874 0.9660533 2.1580777 0.40918887 -2.172663 6.857363 5.8136373 -1.2815688 4.423298 1.8750595 8.16165 -0.5752356 -2.7570486 1.5540135 -4.383345 -2.9429498 3.220534 -3.683591 3.5754616 5.645741 -4.179593 3.0658185 2.2933517 3.1825213 1.1109176 -3.0915937 1.5535585 4.8474183 -8.217624 2.886395 -0.37717932 -0.7022171 -7.8220625 4.9362044 -0.51158535 4.063084 -4.5021358 -5.3341947 -3.3310735 3.319395 0.6773836 -2.0410867 4.6438127 0.6727474 4.4901876 -1.7440966 -1.8388752 0.1949998 0.61231875 1.8246778 -1.4242208 -1.5869943 6.265604 -2.316536 1.4505221 -1.2950929 6.205534 1.7320763 -7.551354 -1.4939677 3.0340807 -1.0744852 2.1541746 -0.15716603 1.9487867 3.5085645 -5.6814775 1.643014 -1.0889872 -0.5817388 6.3948507 -4.11903 -0.51848257 1.0800909 4.257788 4.7998285 4.9091406 0.29572764 -8.219261 -0.856339 2.3436913 -8.731467 9.3120985 6.206 -4.256476 4.811429 3.7925925 1.7159576 -6.1716504 8.279892 9.870291 -1.0153375 4.4957376 -2.0906155 9.48961 5.942781 -0.6552186 -0.48564547 1.3790115 3.831625 11.430316 -4.8677983 -4.470696 10.776168 -8.444539 1.1914004 6.6726737 0.93412596 -6.833152 0.6347001 -0.92141366 3.641967 9.779563 6.045485 8.487075 -4.028158 -8.713025 0.7516793 -6.0541024 -0.19879511 3.7836285 -4.1696525 14.303241 4.10073 -5.6312056 -1.9187016 2.1819992 6.046747 5.404784 -1.1543285 -0.9259018 -0.6419214 8.489445 4.805437 -0.21932499 -1.602927 -2.9010615 -0.38016254 -4.4231625 -0.75855476 2.9217484 -0.33192283 1.6185167 -4.6852894 1.8493499 -0.97138476 5.848123 4.8829503 2.3793597 0.55490804 -1.6207235 5.173303 3.2357318 -0.022553712 -0.39629212 -0.00040341914 -3.5951452 -3.4155843 4.8877296 6.1152864 3.3143218 0.40107712 -0.13603596 1.045006 2.3287473 5.5279922 1.2404838 1.1650298 -1.8543665 -2.3179774 -0.36115104 3.1118567 -1.3585069 2.7408783 4.99073 -1.6533921 -2.253666 -2.107563 -0.97209287 4.2856326 -3.2042994 -3.0738058 -5.055928 -1.0322642 -1.0186987 1.6792072 -0.8305191 2.0886633 -1.474307 2.003484 -1.712636 0.39513546 5.4122944 -1.9440081 -4.0759053 -2.8965917 -0.5172757 -1.6589509 -1.1918315 -0.13881364 3.7277875 -0.39836085 -0.72770417 -3.316671 -0.613364 0.34611636 3.655893 1.540032 -0.5736582 4.0708995 2.2346296 5.5327883 0.88187456 -8.8252 -2.3339121 0.7032911 -3.0146484 -3.4692526 -0.6124108 -1.4691525 1.4690197 -2.160562 5.0198746 2.2285013 4.2806244 -0.71143466 -2.4479072 1.7348187 3.1570876 -2.125661 6.503634 5.3719406 0.27997905 -3.8736851 2.7427466 1.8053087 0.39775968 -3.8533716 -2.088882 -0.35451502 5.0024424 -5.9948807 -0.7626633 -2.0228457 4.415688 0.18716873 2.9095786 -5.5651445 6.1133547 -1.2485847 1.6512738 -5.1208367 -1.5642835 1.4444535 4.341101 3.9234607	2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine is a N-glycosyl compound, a ribose monophosphate and a carboxamidine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine.
150610	-3.011597 6.3025813 -5.1821575 -2.2892478 -4.3162565 -10.673016 -5.1792607 1.3749155 -0.60614246 3.205091 1.8313327 -5.9459925 -1.2818145 4.5665903 1.1019717 0.6377835 5.2526574 0.9285033 -9.880962 9.184958 -7.370753 -7.0926304 -6.217578 -9.213136 -2.9281874 1.0460577 1.7083929 7.900385 -3.7275658 -7.3388376 0.56566125 -3.1342318 2.4371793 9.824709 6.228461 5.679834 -0.15343684 2.0890317 -1.8471259 3.7931058 -4.965255 5.969763 2.975752 -0.37186506 -3.330685 -3.833843 5.9005537 -1.5135366 -2.778205 5.41075 10.311523 -2.3740869 4.221892 3.900613 3.359535 -0.6583222 -0.73058623 0.4347301 -3.982471 -1.0409005 1.4006871 -4.4994345 -0.055103786 8.747301 -6.1258307 1.8489958 2.8703532 5.6338725 -2.6064057 1.328521 0.6464288 7.557745 -8.411521 -3.540277 -2.8474865 -4.7478714 -9.943352 4.9852877 6.928165 9.407649 -3.4793265 -4.91484 1.1513752 7.10885 1.786811 -4.9802713 2.55956 0.40885624 11.373562 -4.6736937 -4.0765815 -1.5112557 -1.7630565 7.044615 -4.204293 4.117928 0.65206474 -2.0336301 -6.294566 -1.6582439 2.105747 -6.2797737 -9.053798 -1.6884623 7.7974896 -1.8669667 -3.7346435 -4.081133 -5.4864745 8.405247 -1.7329904 -5.0030203 -4.9876623 -2.6214883 7.462426 -8.021511 3.4941754 5.217718 5.5844264 7.0772376 0.37740874 -1.4582198 -6.8874183 -2.8396895 9.820195 -8.184332 15.778979 6.6122527 -2.7317092 4.6069546 8.604249 3.6736114 -13.823893 8.335416 13.293948 1.8971626 1.630449 -0.76451343 9.765924 9.926231 -2.2003617 -3.3896592 -0.2893529 5.3098264 11.478496 -7.10203 -5.3831744 9.054018 -7.1976314 1.6149056 5.036006 -2.5183008 -12.387902 1.2517198 1.242249 -4.576557 10.378987 1.6046546 4.9410167 -9.226139 -10.273273 -0.7186804 -9.549384 -2.0498798 0.8418493 -9.023528 18.174223 6.9516673 -8.457991 -4.261331 -2.226509 -0.3333817 9.235091 -0.07683808 0.6385303 -4.0018344 6.938253 11.431193 -4.8925605 2.4128964 4.5670233 -0.84675884 -7.082557 -0.24962051 4.2590456 -4.3675437 -5.683737 3.2509327 0.5265336 1.882393 11.303024 1.2305375 2.9331589 -3.0248835 -4.8366146 0.85196584 4.7639976 0.8573656 1.8990586 -0.12788993 0.02319502 -8.319759 1.9997232 8.237961 -0.5929465 2.6489408 5.618066 -3.6690452 4.1433554 4.7168007 4.7911425 4.1021056 2.4526713 2.2602954 7.657252 5.3406277 -4.609197 -0.9113177 -0.47678328 -2.9359422 4.303779 -6.067917 -7.1499996 -0.42690754 -11.433388 -3.1901758 1.2645049 -1.0143648 -3.4626932 -0.30713534 1.9525688 7.356437 -0.6053321 -3.3929768 0.14910528 1.9447777 0.82238746 1.0844725 -1.0646496 -2.3543532 0.121386215 -6.3346043 -5.4098287 0.6591475 -0.14593616 -6.2757554 5.4388547 1.2951539 -4.9820833 -1.3264283 11.013825 7.2348523 0.6692888 1.6531056 -4.166855 2.7747302 8.626507 -8.689035 1.4800116 -3.3598964 -4.416379 -4.5691776 -8.764962 -0.13391316 -9.839963 -1.7819417 2.991858 2.1778917 6.7379622 1.7274569 0.798894 -1.3664188 1.9883838 9.766245 10.911741 -4.351598 1.2791893 0.2716205 -4.7189426 -3.4843802 -10.110145 -3.7556782 -2.1800282 5.9586964 5.2258334 -6.5598226 -2.2906325 0.78060347 6.7777114 -0.46345314 5.3370557 -4.786788 11.603902 -3.5527534 -0.43414846 -11.206719 2.6293383 -2.4417467 3.9916177 7.2372723	Ertapenem is meropenem in which the one of the two methyl groups attached to the amide nitrogen is replaced by hydrogen while the other is replaced by a 3-carboxyphenyl group. The sodium salt is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It has a role as an antibacterial drug. It is a carbapenemcarboxylic acid and a pyrrolidinecarboxamide. It is a conjugate acid of an ertapenem(1-).
44602471	-3.7430868 4.326683 -2.5717545 -2.4402142 1.9702176 -13.805215 -6.9176826 4.610592 0.5682059 2.0628574 8.929975 -9.846406 -2.2354004 12.363482 9.33989 -4.739419 2.9791896 -1.1230745 -16.303839 8.208538 -9.198102 -6.757275 -1.5460922 -8.059598 0.9336293 -2.7367663 -1.6393051 8.894373 -7.9077444 -2.6314003 -2.875235 0.90387607 3.6641603 6.3791847 1.0525246 6.351153 -1.0031967 5.6214886 -0.6284063 -3.038075 -1.3621173 3.1659539 2.0501049 -3.8053703 -0.23765194 -3.9747522 10.796775 -5.985497 -1.1064956 10.363621 7.5614033 2.6776092 7.2793727 6.202067 -2.6475244 4.0015607 -9.494825 -3.8852658 -5.3025837 -2.3152323 -0.20898473 -1.927473 -3.6210854 0.52806705 -5.4457116 2.3919263 1.5172124 1.2993679 1.1441891 5.24582 3.9085019 -1.7353326 0.60572 1.4943807 -4.313643 -6.4435434 -11.109071 14.669091 10.363691 11.739677 3.7150328 -6.513592 0.7171167 0.7088699 -0.16830952 -1.5774502 -3.3709526 0.02282089 11.685494 -4.1900616 -2.2509882 -8.395686 -4.0568933 2.0331874 2.9120977 -0.060260564 7.323142 -2.779242 -5.530126 3.1311269 -6.7672353 -5.272745 -10.287703 -0.030033369 6.456074 2.0818558 -1.799126 -8.413265 3.4476063 0.2358336 -11.000246 -1.7892126 -1.376693 -2.8506286 8.145277 -3.7238681 2.705455 1.1997797 1.091017 12.40345 6.783676 -0.26100427 -8.242197 -7.195371 10.778737 -7.546629 9.681567 3.963789 -3.7908485 2.5959606 4.8073206 -0.002858319 -5.633966 4.4039817 9.768227 5.1895757 1.8463048 -6.989752 2.2430286 8.8623 -6.355712 -1.4755785 -1.9981302 3.7001607 15.871742 -5.8628907 -3.4607298 2.784811 -5.469379 0.14128125 12.677205 -6.606446 -8.791355 -0.82652646 -2.8023643 2.9822311 7.0743275 0.061073843 2.5531197 -7.406517 -2.3879385 0.8523945 -5.715016 -0.25422072 9.126337 -3.919417 13.286825 3.3518105 -5.402422 -5.201882 4.2845244 2.8235257 8.644754 -3.2525215 0.67011076 -0.8692092 8.07519 3.82867 -4.434054 1.9607177 3.7447314 4.253453 -10.053086 -2.3512492 4.4602866 1.3190482 -4.8927064 3.673329 0.17036888 0.70478797 8.658096 0.44496113 3.681886 3.0671697 -6.4926386 -5.5840244 7.0316644 -0.12661505 -3.589673 -2.8358345 -2.1192505 -13.9455385 5.507123 6.043371 1.170891 3.9895253 -2.7997596 -0.7806409 6.3352265 6.091828 -5.379417 6.063513 -0.9386569 1.4346608 6.380113 2.6810787 -1.5126566 2.018661 -3.7626767 -5.2866707 -1.384296 -9.241375 -9.917091 -1.941906 -5.33261 -3.9897559 8.712375 0.63943255 4.9753246 -3.3019571 2.710842 13.9464445 4.1866374 -1.6934543 -5.26515 -1.6073794 0.77916765 1.8138152 -4.033384 -3.1939394 0.74423015 -7.399978 -4.969702 0.69345796 -0.40868026 -2.004955 8.518136 -3.3365388 -5.4411077 0.4819941 0.19127277 7.618315 5.4040656 -0.6688406 -7.3771434 -0.7464079 3.497224 -8.100838 1.9547175 -7.200139 -0.6319372 -6.077109 -2.4906797 6.1766944 -8.609713 -4.0048943 -1.9880416 2.5826027 -0.6873769 8.068085 3.943792 -4.578898 -1.055477 14.080232 15.914692 -1.9373431 4.4189234 2.5172772 5.098016 -2.8598044 -11.667721 -9.369619 -6.5439487 11.244181 9.901315 -8.865752 6.216056 -1.3239133 12.763835 3.317045 4.889175 -1.8822976 12.228058 -3.0826423 1.9802574 -5.81173 0.79580075 -1.7090745 5.2323394 6.129951	Genistein 4',7-disulfate is a bisulfonated derivative of genistein. It derives from a genistein. It is a conjugate acid of a genistein 4',7-disulfate(2-).
52924880	6.1374846 11.75716 3.9687328 -12.521502 6.4248543 -11.882257 -5.482171 13.25079 -7.99784 6.5908284 11.425816 -15.458193 1.9257047 -6.7658844 -4.6788497 -7.633343 -1.8017696 11.7191515 -19.992264 -0.068283655 -11.585807 -7.142906 -0.8261146 -24.69571 -6.2072563 13.924301 -0.73707527 16.880539 -12.521309 -11.090476 2.1224227 -8.905468 -2.2855587 11.653345 14.274433 10.132814 -10.071502 28.612211 -4.060528 12.388647 -6.467082 -15.344688 -2.9236398 -7.4159217 -21.747774 -1.2055945 -4.479019 7.404311 -1.2060211 12.637779 15.344566 6.5301666 10.88338 11.059774 10.939681 -15.352379 3.833177 -4.2232537 -1.518412 -7.9690194 -4.706379 -20.656393 4.968744 25.603653 10.56809 1.7686276 -0.5265844 -3.458992 9.366987 -1.0580719 -0.8760132 -1.361512 -12.018242 13.40315 -4.6636972 1.3804557 -5.0254607 13.122623 2.923556 4.887335 -13.9005575 -4.421171 -0.28991294 12.756482 3.7427423 -0.39038473 9.467609 8.790242 25.63243 -12.710079 4.164314 12.645365 10.946063 -1.9478319 -0.9598905 -2.520503 7.1297207 -3.3037684 13.681719 15.222406 12.766551 11.195469 -10.056889 -1.6131977 -18.81421 8.24645 5.8986235 0.34933782 6.9876094 20.763914 -9.897965 9.62682 -16.572466 -1.9381129 4.9334736 -0.61023396 -3.70158 5.844868 12.40465 16.970572 23.118586 7.295953 -18.275343 -1.49554 8.049282 -29.996698 17.531424 22.02811 4.3861775 15.095608 23.462862 -13.158278 -9.042118 12.032786 16.860998 -4.052226 10.070798 7.6554627 27.956444 1.6542745 -13.1419 1.6746165 -0.9682022 9.823536 24.158596 -30.451052 -10.077448 25.923384 -18.794249 4.504029 9.766916 2.1321826 -13.711251 4.6184974 -12.201005 9.885669 15.594366 23.83279 30.968874 -2.8675349 -21.264816 2.991398 -15.59483 -14.605727 15.430432 0.2821447 16.045794 18.524837 -11.7568445 14.4630165 11.322536 18.263803 -1.7972733 0.7080069 -5.5853124 -3.6338491 29.959562 10.773534 -23.524572 -25.874222 2.4463444 2.4480107 -9.708513 1.8718686 15.512327 10.056572 -2.0593865 1.3075246 10.625998 16.331202 6.226542 26.904242 -4.292262 -1.6796932 -2.7199078 2.5752726 2.5189538 13.972611 7.919783 2.9708078 -17.70151 -3.8780713 8.781991 9.661313 5.1035185 -13.263955 1.3737278 1.732373 -0.114041686 4.7961335 -9.2707615 -3.0941846 9.54328 -17.742325 -0.9681216 0.33449215 -14.278429 -2.353764 20.284285 -5.513973 -7.8085785 10.199679 -11.271863 10.625838 -36.64998 2.3172429 -11.360702 1.1359506 -12.652288 13.404764 1.1698055 6.501285 -12.90642 -10.322411 1.3575734 3.015894 25.952383 0.44861794 -9.1288185 2.2494576 -0.42674258 -4.675569 7.413429 -5.6167765 8.604882 4.6816916 5.293905 -5.4735384 -5.977571 14.265513 11.909309 -2.312611 -2.0000582 1.7781126 3.0182416 -4.2325797 10.480751 -19.10993 -12.598702 -7.7152505 3.9822385 -11.760425 0.0008259248 -10.005282 15.34907 -2.5177288 0.9755524 -12.407509 14.313903 -7.6471095 -10.882358 -5.491831 6.0174813 1.8359109 5.336721 24.424665 -9.517404 -14.343876 13.824802 -6.379309 -7.2085547 -5.7176676 -8.283105 -6.0289745 17.928854 5.4503136 5.1293473 -4.077201 12.064733 8.254518 17.678143 3.433336 13.248354 -1.6249331 9.318347 -15.754984 8.684122 -0.307689 8.450188 12.559815	1-icosanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as icosanoyl (arachidoyl) and hexadecanoyl (palmitoyl) respectively. It has a role as a mouse metabolite and a rat metabolite. It is a phosphatidylethanolamine 36:0 and a 1,2-diacyl-sn-glycero-3-phosphoethanolamine. It derives from an icosanoic acid and a hexadecanoic acid.
53480473	6.874489 13.130556 3.2745614 -7.2653465 2.479613 -9.122801 -7.3983192 3.683177 -10.743599 10.03227 19.336044 -8.944308 5.722748 5.2058697 2.722433 -6.1272388 4.3558636 8.053544 -20.45683 4.1512284 -3.146629 -5.8749523 -0.8580179 -11.609109 -10.889756 8.003038 0.9324558 17.576845 -7.981694 -11.296481 -0.5326359 -8.726059 -6.7894893 6.2732034 19.174988 11.576927 -0.4769114 17.862757 -1.0123823 6.8693433 0.013323456 -11.161993 -5.426042 -5.023026 -14.341423 5.3405566 3.1592479 1.2652749 -3.003947 3.886679 14.7980175 5.3299646 12.506492 5.704484 8.014049 -10.086641 -1.0004308 0.82472205 -2.5453596 -8.544853 1.5441353 -15.190911 2.3915617 17.859097 4.171514 2.9760537 4.189457 -3.247819 8.904474 -12.383518 4.254927 -0.41060323 -8.505565 5.0326037 -0.96599317 6.861073 -9.369586 12.059872 6.420588 6.7457705 -6.222379 0.8275836 2.8278673 12.997594 1.7421993 -1.7156924 3.4919353 3.4285772 18.361843 -10.414279 -0.005083224 4.2239504 12.531978 -5.089804 -5.5442734 1.2129511 4.322294 0.33958155 5.968713 7.0899773 8.011125 3.8353362 -6.5878243 -2.01462 -14.522205 5.89026 -0.34495884 -2.707924 8.044611 14.313272 -9.692868 -0.30102834 -18.17191 -5.7641873 3.7534804 8.205147 -10.84227 9.303938 9.565412 11.59595 21.666113 0.14201915 -1.2929678 1.6321541 12.20755 -32.261913 17.323566 22.484838 -5.372773 17.97355 14.726733 -11.093952 -8.274752 5.5118413 13.3435545 -2.8997376 6.2567525 0.8769552 19.629112 6.7563834 -5.95642 0.7658675 2.6744053 6.289893 17.415508 -22.843302 -2.4273646 18.06242 -13.502302 -0.5158239 2.5041664 -1.109438 -18.40173 2.5101414 -4.951911 5.7816086 2.0354059 15.923497 23.547398 -5.144967 -15.346453 10.147975 -6.082248 -8.819782 16.029419 -0.64268255 5.8129582 15.700978 -7.1842275 10.254945 6.630965 15.157419 0.80605453 4.6076784 -1.0536976 2.209393 23.25884 5.476732 -9.46115 -10.419707 0.41125846 4.967491 -8.207534 -4.6381397 11.277156 3.8910732 -6.503596 0.29058123 5.2628036 9.159597 5.78151 19.47599 0.9732848 -3.2906969 3.3430533 5.5382032 7.3469486 7.126148 5.6831284 4.08305 -4.6073685 0.48284107 4.010428 1.0502722 8.211366 -4.52543 0.45699102 -6.042641 5.177397 0.3145734 -6.408477 1.448388 7.286372 -12.201351 0.5163487 -2.081771 1.1376592 -4.8953834 13.655489 -5.8594947 -5.9170895 13.027247 -8.691713 4.5419364 -24.011148 2.5867927 -12.024179 -2.126863 -4.189723 6.825997 9.278534 5.9457192 -2.2645085 -10.025288 6.0538235 0.07706293 16.98354 -4.6320324 -13.019886 -8.112995 -2.1681383 -0.30184996 4.661767 -6.2042813 4.1790934 5.979122 -3.4251394 1.1420764 -3.407947 16.31645 9.744378 5.402997 1.3318727 1.6944615 4.9833465 -6.1874614 11.8966255 -7.0493317 -11.491664 -7.912563 8.54249 -7.2955527 -4.198786 -8.731925 9.725165 1.7880887 7.903887 -6.775098 12.126016 -4.993398 -7.163559 -1.1762565 2.7510388 1.7233992 3.2299874 20.069302 -1.5219148 -3.1735806 11.32347 -6.1497917 -5.765778 4.2272687 -8.056996 2.7242553 12.1977005 8.838751 4.7142925 -7.6719694 8.758159 8.04939 9.741538 4.1302633 9.731501 -4.657927 9.652745 -5.337698 -1.4846587 5.5051465 2.9731588 5.29801	1-[(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 22:5 in which the acyl group at position 1 is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl and the hydroxy group at position 2 is unsubstituted. It is a lysophosphatidylcholine (22:5/0:0) and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
61853	0.17286888 2.9312153 -1.5779321 -0.021821806 -1.0818611 0.60915923 -3.7857504 -2.024931 -1.5230849 -1.6992893 4.6377177 -0.14244908 0.32752717 -0.2193557 0.48905522 1.2134346 1.1476978 -0.20142132 -5.365573 2.9974 -2.9760687 -1.1755872 -0.23585194 -0.1806612 -2.5100157 0.83141565 -2.464556 2.170504 2.902033 -1.5799342 -2.238728 -1.6206357 4.270891 4.359978 1.1770272 2.103049 1.9467508 -0.4278785 2.719394 -0.7303254 -2.5473812 -3.4643562 1.0160478 -2.7350037 -0.20591694 -0.39716065 1.7595915 -4.556932 -2.2481418 -1.2923421 1.545376 0.34545827 3.2182457 0.957047 3.14147 5.2350173 -2.980792 -0.6217978 -2.8179755 -0.2802111 1.3037436 0.58347034 1.0719607 3.02602 -0.7250774 1.3311962 1.5415195 1.5099385 -0.83355737 1.4830513 1.0253791 3.9612992 -0.68056536 -1.810269 -0.99887997 0.926943 2.5376186 0.78809667 3.124342 2.3444376 1.4222261 -0.66102034 0.7092212 0.6049884 -0.4372955 -2.6641862 -0.08616603 1.3009102 3.5925486 0.87889457 0.7086612 -1.8932674 0.17993867 0.9596825 -2.0577352 3.4229486 -0.93572724 0.7963466 -2.1926541 0.40025672 4.966626 -0.45438915 -2.4266667 -1.1442496 0.19120616 0.23913556 1.0761076 2.14933 -0.35696754 2.6676989 -0.45181695 -2.0705404 0.30907333 -2.019196 -1.384681 0.3668645 -0.64099497 0.34806186 -1.295014 -0.31381294 0.6603826 -4.4278626 -1.3903109 0.009909784 -0.38779053 0.037985295 1.3857716 -0.23298362 0.4769206 0.48539206 0.49771133 -2.8624144 -3.8707483 4.385828 2.8650448 1.5602245 1.9960085 -0.81666476 2.2235117 -1.5649703 2.7442286 0.7962056 1.1011481 -0.78850436 0.5626544 -3.87175 -2.7481067 3.1958132 -0.8328824 -1.5304003 -0.583367 -0.58582115 -0.21489853 -0.3631251 1.5401579 0.36137757 3.4856334 -0.60381126 -3.9524496 0.084743 1.3740946 -0.527775 -2.4100833 0.43551052 -0.6285002 -2.5206485 5.892639 1.8143375 -2.3166976 -0.21638668 -2.2704504 -0.24976146 1.4613385 -2.4151194 2.1558504 -2.8594012 1.0967499 -3.902662 -0.028104998 0.22172366 0.44297314 1.3435153 -1.188835 -1.8533152 1.0284582 2.2189193 -4.0619025 2.343248 0.24425784 -1.2420682 3.5224621 2.2575872 -0.022143908 -0.9543032 -1.0025744 -0.26711312 2.3313055 -4.032614 -0.37188688 -0.59958786 1.5510335 -1.9777527 2.403682 0.13963947 0.6045646 -0.2790608 -1.2807806 -0.8537369 0.5728315 -0.82813716 -3.3483882 3.5548444 3.319255 -0.08506635 3.453101 -0.5452973 -1.6809084 0.7687297 -1.0098566 3.3916075 3.9697635 -4.442023 -0.65434957 -0.46591428 0.5091086 -0.5170117 0.9942491 -7.0893755 3.0681758 -0.5520646 2.4028306 2.0505273 2.3860917 1.0985346 1.363359 0.75968486 0.48068595 0.65243876 -1.6348885 3.1807766 -0.46300864 -2.8793118 -0.4475871 2.9729238 -3.737964 -1.430738 2.731309 0.4738623 -3.9740572 -1.9091313 -1.0393071 1.2382973 3.0973988 0.093260884 -1.3270873 -1.5504676 1.0674875 1.8475292 1.3010721 -1.3869567 0.06469001 2.2139745 0.70582837 1.1074966 -1.2346234 -2.6363356 0.69795525 0.375136 1.2718984 0.5009042 0.18839657 -1.4794395 1.1837455 2.2982123 3.9558282 -3.9812036 0.87184584 3.0401678 -1.9134506 -0.2952312 -2.810629 -2.0521877 -2.0420237 1.8718126 0.36888808 1.6139866 -1.0700104 -0.19154693 -1.4691323 -0.78425926 1.3927319 1.9641411 -1.5306902 -3.5244164 3.578612 2.501411 0.8495668 5.011311 0.52990997 -1.5293524	Hexachloropalladate(2-) is a perchlorometallate anion having six chlorines and palladium(IV) as the metal component. It is a perchlorometallate anion and a palladium coordination entity.
5283039	2.9806817 5.455051 0.2783088 -3.8237488 -0.9487347 -5.938169 -3.0799758 3.7190893 -2.399597 5.769232 4.052923 -6.0134687 -1.1603132 1.2771465 -0.14144126 -1.0753212 4.4007373 2.0022736 -10.791568 2.749888 -3.790726 -7.8285513 -2.6418087 -8.657375 -3.6880352 7.30419 3.1328762 10.383097 -2.3785825 -5.928459 -0.6471993 -5.1710205 0.42369094 6.621036 9.1669855 3.9198506 -2.5489936 9.858124 -2.3100483 4.753546 -4.0664 -3.852154 2.38798 -0.99721885 -8.499984 0.8810434 -0.6217952 3.0704467 -1.5961366 7.098393 5.226423 0.47783634 6.925818 4.023676 4.7244725 -2.8358011 0.03691749 1.3255513 -0.19641438 -2.3777828 2.1930456 -8.223824 1.099401 10.314099 0.24632749 -2.7688718 1.5056285 1.6729364 3.8269093 -6.496079 1.113603 2.970857 -6.2947073 2.3362572 0.98154503 -1.4667696 -5.2442713 7.272063 2.7419996 1.825211 -4.637239 -4.6816955 0.96549916 6.402136 2.5722961 -2.1595843 1.9447224 1.2425264 8.485782 -6.45051 1.8388673 4.7094483 5.6253242 -0.46623322 -1.69214 0.15859263 1.5795609 -0.36029094 1.1287838 -0.735834 3.4073656 0.34624666 -7.101531 -2.8172004 -1.4008689 4.564138 -2.184864 -1.3825462 2.3761122 7.650389 -4.8423605 1.2368158 -5.6981497 -2.0730474 2.6245174 -2.2238107 -1.2018294 5.879585 5.2469254 7.331279 8.662585 1.4491218 -3.5545557 -1.5467135 4.910892 -14.200969 8.445217 9.057901 -5.099257 7.6852074 7.7846017 -2.961123 -7.393948 4.551016 10.177909 -0.60167605 4.374664 1.9293103 12.97838 6.313972 -3.9934967 0.53487587 0.47500634 5.7288957 9.30209 -11.353284 -5.434164 9.626541 -8.006447 2.7768548 2.429739 1.1779876 -10.211652 0.4361082 -2.5272527 2.6606302 8.599299 8.674584 14.363046 -4.939276 -15.440185 2.1298213 -4.343949 -5.1459794 3.6152806 -1.8040115 8.562207 8.468851 -7.5037565 4.3246737 3.020878 6.8656983 1.5802554 2.1513455 -1.6116666 0.6804323 11.333417 7.434163 -6.492754 -4.7885094 1.4393424 0.8854565 -7.5699835 1.530546 7.0369825 2.0399723 -2.0326135 -2.167489 2.4703016 6.121612 4.4359417 10.54096 0.578798 -1.4057018 -0.7524825 5.142074 4.3885946 6.065315 4.3144116 2.3225513 -2.6862311 -0.50718486 4.393606 4.965657 2.9744008 -3.6137831 0.74876887 -1.4952757 0.9431014 1.9872308 -0.18617813 1.563243 2.1907792 -8.437294 2.8398461 -0.66403604 -3.530472 -5.7242317 5.068324 -4.6808267 -1.3280274 5.2593493 -5.4861183 6.45507 -12.532924 0.032886416 -6.25087 2.2748408 -3.8467836 2.7448993 4.4984355 -0.045549385 -2.8763962 -3.6431649 0.081352815 1.4310528 10.963527 -0.6276209 -5.619053 -4.1863184 -2.126117 -1.703285 -0.922856 0.5501424 2.7263474 0.4056983 -0.13949662 0.20892952 -3.1626365 3.6707463 8.250817 1.2297804 -4.614174 2.715429 3.5644042 -0.7733268 8.635021 -6.2205806 -7.348103 -3.6633115 0.5515084 -6.8889785 -1.7517351 -1.4267907 2.1670382 0.90799046 3.833104 -5.5565467 7.016049 -3.4169579 -5.1006546 0.11379276 2.961601 1.6406798 3.1400883 9.434343 -2.4429493 -4.0645185 2.6406171 -3.2554102 -4.70849 1.5338273 0.3003009 -2.0546353 5.957567 -1.017799 -1.3912014 -3.5377717 8.19536 3.8332117 5.0378113 -1.6607002 9.7145195 -0.91604424 2.0599341 -8.843529 4.59038 -0.85328025 4.761077 5.8988914	13,14-dihydro-15-keto-PGF2alpha is a prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin F2alpha. It has a role as a metabolite. It is a prostaglandins Falpha and a ketone. It derives from a prostaglandin F2alpha. It is a conjugate acid of a 13,14-dihydro-15-keto-PGF2alpha(1-).
46173750	-1.6406019 21.752928 -0.8245042 -37.2512 -9.331999 -41.005417 -4.5980153 19.808601 -3.401431 23.968973 25.411703 -27.466946 10.129132 4.454992 8.590214 -27.528402 13.815008 -7.471034 -62.795303 3.7049618 -18.390923 -36.484104 -26.76021 -40.04377 -24.22949 1.6988952 19.07862 54.724136 -18.986118 -33.92115 0.45188877 -9.973871 8.814958 27.137383 45.90715 21.085192 -6.2702746 30.614258 2.2031777 14.257564 2.0848331 -3.9871368 -8.414701 -22.189407 -43.58776 5.6716757 0.10814272 16.257488 -8.041358 40.482033 37.34105 -8.561382 31.966145 32.72685 39.66743 -12.801695 -1.9894773 4.613474 -9.3737755 -26.0059 15.77672 -28.873674 19.759874 42.432636 -27.448214 19.410595 22.467974 -1.0008134 24.496964 -4.203026 13.759132 26.06033 -57.601494 11.390508 -17.704456 -2.757858 -44.505653 14.840392 13.211944 4.262721 -41.397564 -13.571927 -19.746063 24.112616 18.086657 -10.886566 12.272343 7.0100307 38.165005 -8.960591 -8.680899 11.565153 22.10199 18.86681 -7.391585 -1.7998446 27.759409 -0.28890145 6.3094187 -1.0678507 24.902397 4.697915 -37.639072 -18.428846 -8.060784 6.7564836 -10.178393 -6.482452 14.528011 32.470226 -29.859716 2.0528016 -38.731705 -0.13922432 8.804987 -21.511702 -12.125388 23.48803 26.534744 47.079834 38.132 6.711911 0.9671997 6.81386 19.067032 -70.12964 59.46609 49.23945 -16.358019 37.749134 35.098557 0.16959853 -49.012905 46.715904 52.485992 -8.092872 -1.7403784 5.0421267 84.45764 35.644962 -26.121628 -6.62956 0.8747297 33.308258 50.98603 -86.25721 -16.09282 37.77184 -60.023197 5.52099 -1.7482285 2.0297015 -56.419407 26.781975 8.928607 -0.9218488 44.078884 48.48419 72.84444 -27.210516 -70.08818 9.738785 -26.442513 -34.732258 17.177076 -16.841019 48.266304 41.147797 -40.412624 7.330354 15.628784 47.628532 8.820987 10.711021 -20.569788 -19.347025 65.98779 52.204887 -35.500443 -40.56021 1.1597985 0.09877269 -34.206116 6.6880107 34.485695 12.376275 -13.804106 -1.8956025 11.58938 15.977295 21.523497 50.448788 18.469587 -14.281297 -0.41880727 10.872062 26.634348 8.690404 9.559663 12.369623 -15.509239 -7.7348757 23.541285 37.787807 0.41781622 -10.428417 15.040083 -1.7260454 14.799717 17.196787 -12.186211 3.9993894 -4.6974673 -29.555769 8.487075 9.0215025 -8.191628 -2.5455961 35.63016 -6.4135227 -3.4974446 29.595583 -29.207897 26.371597 -52.420483 8.62708 -24.890186 16.88096 -10.684275 23.232925 3.6274996 13.94944 -27.590956 -20.973902 13.068077 10.433704 30.049274 -16.672503 -28.27952 -23.33474 1.3038248 15.513744 1.891032 -17.662619 8.355818 4.418382 -1.5896549 -9.388455 -19.223904 24.52876 25.399162 4.9566703 -2.319651 14.552957 3.5573187 0.4573129 25.651129 -34.884872 -8.09143 -3.4203148 -6.269676 -42.273315 -12.937576 -3.0833855 11.270439 15.462842 21.779552 21.991734 32.34475 -18.890617 -14.726652 -6.437468 20.417383 12.586545 27.357018 30.18925 -7.029976 -5.392284 13.7613735 5.9797754 -34.20426 23.497576 -15.652068 1.0350213 37.260998 -12.60955 -6.4867573 -6.2884574 41.90823 16.733229 45.580532 -2.82677 38.69213 -5.0181527 -0.7346254 -43.606796 0.7535353 10.7261505 22.656216 15.39242	Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine. It has a role as a mouse metabolite. It is a conjugate acid of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine(2-).
440596	-2.2522514 2.2995048 -3.7356596 -0.8908157 -0.088991925 -8.5443945 -8.294456 2.0327344 0.3160584 -0.13709646 7.75436 -10.195589 -1.3102819 14.859733 6.65242 0.4571188 7.4794207 3.1984208 -11.159316 6.0376 -2.0996654 -5.2075763 -4.298181 -4.276577 0.16610332 -1.503559 -4.4220963 11.789755 -0.5987644 -2.0301085 4.2819457 -4.5143075 6.4104958 4.3983936 1.4191713 3.1407473 0.9237653 2.9044816 -0.8898762 -6.5617146 -3.3861413 2.8584824 1.1411424 -5.611866 4.219213 -5.2529926 10.968715 -7.264846 2.9474807 4.2223086 6.230259 -4.3638434 6.1230865 5.1693287 -2.9602127 2.3874352 -9.72205 -3.192964 -5.7631807 -1.868665 0.0061306804 -3.520376 -4.975393 5.5405397 -0.5846826 -2.656814 2.9255247 3.2432265 -1.959851 3.9896584 2.1669009 -3.4253378 1.769711 -0.9455757 -0.19399437 -3.4499395 -8.222548 15.472448 12.173306 6.507148 1.6731015 -3.6676602 1.4115754 2.9015615 0.44769183 -2.9374673 2.0100338 -7.758935 14.430488 -5.9128423 -2.7600105 -6.5122037 -2.0072064 -3.367635 -3.0827394 4.3689146 -0.7451524 1.4541233 -4.543379 0.48941827 0.02233763 -11.123012 -9.691681 -3.8607416 6.9416595 3.787399 0.62650305 -4.7698803 2.847898 1.3521365 -2.735562 -0.9390073 -2.3222196 -0.67963123 12.586577 -6.0057573 -1.9429622 -0.6741397 6.598308 8.22296 3.345409 0.43873453 -3.8408132 1.9045436 10.674277 -10.301121 7.32867 9.36399 -3.9624343 3.9132373 1.2185242 1.8402302 -10.933906 -0.029443607 13.792461 7.946926 0.69432926 -3.7668955 2.2750695 9.379203 -2.2851434 -1.4249103 0.43180102 5.7211065 6.2461104 -4.8149757 -2.0266402 0.021739066 -9.672309 -0.74621606 6.69587 -3.7134793 -15.491522 2.581904 -2.701361 0.92483896 6.2283363 -1.2843921 -1.08015 -8.031441 -3.5906959 -0.28328663 -3.4776049 -4.711629 6.866225 -4.6332483 10.872663 5.0229173 -2.1311598 -8.019879 -1.7949651 2.2967923 8.46665 -2.4415193 0.23945616 -0.97061795 2.1944907 3.5016618 -4.124773 6.361122 3.267827 -0.5019342 -9.739523 -5.2241144 4.7644134 -1.8185215 -5.44982 3.825593 0.5832209 3.598244 7.3926363 -4.2012367 0.049653415 1.7212338 -6.737634 -2.070325 5.95835 -3.5741103 -1.2328758 0.17753781 6.165975 -7.6384745 2.4152539 2.9093978 1.8857552 1.875512 0.06967243 -3.9358072 4.512469 2.3505168 0.525489 5.6706014 1.7705109 -2.2875395 5.807338 4.270594 2.7700443 2.15067 -6.78188 -1.0464895 7.296191 -11.741222 -7.7425585 -6.8266473 -5.195872 -3.6898773 6.425188 -5.773189 3.1975603 -5.284291 4.9261456 6.7365775 6.8956213 -1.3222613 -0.8185983 1.3718407 -4.5281687 4.06356 -0.85461265 -3.3320403 0.37932193 -12.57732 -10.60595 1.4933388 0.6056741 -3.4292214 5.879866 2.5311856 -7.4924874 -0.38454634 5.153475 9.560616 8.5350685 1.9906342 -6.475684 -0.5908883 4.7740493 -5.836406 -0.4684472 -10.262019 -1.1427367 -6.976302 -6.3824606 5.045884 -11.092196 -0.025263742 -4.251143 2.0888736 2.0152986 7.3889184 3.3640642 -6.388929 1.337476 11.936886 12.8721895 -6.5012636 3.3669758 6.985816 -3.2951467 -2.7103055 -15.552917 -5.5428257 -7.986435 10.713845 5.3704963 -6.809937 1.501188 -1.7851936 8.071292 0.12613308 1.0862226 1.5089715 9.476036 -4.1150737 4.017165 -7.3335915 0.83311874 -3.5656793 1.7958261 6.52219	10-hydroxydihydrosanguinarine is a benzophenanthridine alkaloid comprising dihydrosanguinarine carrying a hydroxy substituent at the 10-position. It derives from a hydride of a sanguinarine.
71668295	3.790263 13.128924 4.223472 -6.6342216 1.2060146 -16.200867 -1.923007 5.590844 1.8172004 6.300997 7.079255 -9.146993 -3.1562862 2.6650229 1.017036 -3.938939 3.5249324 2.344463 -21.981644 5.94326 -8.870113 -11.291538 -4.6011615 -13.096572 -9.946191 7.8470693 2.1983447 11.876401 -4.929302 -8.856052 0.76754177 -5.227596 -1.1862917 10.454468 17.894669 5.9137383 -4.0651565 16.486721 -1.5029155 6.038779 -8.354815 -5.8895254 -3.4292424 -4.603375 -11.99701 2.2829561 -1.106637 6.2356925 -2.7379212 14.157356 13.170815 3.0769334 11.300874 4.9121966 13.098657 -6.9434075 -0.79934514 3.6519706 -3.446905 -5.4397836 2.6049526 -14.6597805 2.8523972 15.165387 1.8498981 0.9824734 3.2490356 -0.10644144 4.3927355 -6.3697896 1.4670663 2.2691443 -10.818959 7.191369 -1.8631737 -0.5727921 -11.172839 11.989868 2.8838818 3.7396612 -9.367928 -6.154032 -1.4227298 7.526085 2.7433352 -1.3394897 9.416236 5.8006845 16.163183 -8.053366 1.6417215 3.3273935 5.8897133 -0.7304379 -1.6238699 -1.190648 8.559138 0.67502326 6.5369744 4.010836 10.528765 4.575343 -12.028873 -2.1597636 -3.915948 4.2466884 0.7300876 1.770318 4.885864 10.280541 -9.172837 4.5871553 -7.376696 -2.3127148 8.401672 -2.9283016 -5.6092744 6.1124454 11.603167 11.292035 16.818262 2.9995153 -12.390525 -2.113271 6.978721 -23.827372 15.377099 16.634544 -6.4094386 13.082674 10.848504 -3.509185 -9.774664 10.258371 19.180105 -0.8562859 7.266411 0.18761146 20.444115 7.7551794 -8.605269 0.4156781 1.1003674 5.7698455 21.664425 -18.310106 -6.714213 18.302086 -14.857365 2.2192774 8.408469 2.3934155 -14.269274 3.3166845 -3.62946 6.4240217 15.296435 15.644152 23.60159 -5.008815 -18.81105 4.850898 -9.735005 -6.9521604 10.464122 -1.9263631 19.791637 11.295801 -11.877142 6.5863886 9.5485 15.375883 3.009487 -0.24823661 -3.2448955 0.38551727 18.956364 10.210248 -9.378244 -10.221665 -4.359606 2.5113301 -10.169641 0.7316756 6.994067 1.6360707 1.3811432 -2.9772267 5.6588125 6.4926515 5.01253 16.927706 0.3198157 1.1595473 -0.07945511 5.0690656 4.28084 6.8056893 2.7825055 1.9983337 -6.273801 -1.4534284 6.6365776 9.449932 5.54856 -4.482367 -0.4403437 0.4597956 3.2436097 6.771381 -2.2199178 -0.833799 0.7659743 -8.649439 -2.980838 1.825496 -6.04956 -1.2145458 13.890684 -6.580405 -4.7874217 4.196338 -5.1678734 9.513522 -18.788155 -4.1911993 -9.386381 1.5040883 -2.8265011 6.4783764 3.0582922 4.7238655 -3.1740928 -4.0600405 0.55298924 0.0024966449 17.839403 -1.9478793 -10.131066 -4.1793504 -2.7067893 -2.7502747 2.2087545 -4.3702636 9.607879 4.2262387 0.090729564 -4.179392 -3.111208 6.908083 7.7873826 0.84220034 -3.3151054 4.751874 5.6964793 1.7280078 6.0589275 -14.708408 -8.873705 -0.5427855 -0.29991028 -7.2454233 0.8691611 -4.757741 7.8456283 -1.231549 4.6263576 -3.8501744 11.224429 -5.091616 -4.09117 -1.0944088 1.8631567 0.28071794 9.998396 19.974335 -4.041177 -10.009262 10.546953 -0.18363482 -1.7630333 -2.9120874 -4.457262 -2.4140625 14.004348 -0.23356232 -0.26723003 -6.486865 10.222551 6.6343336 9.105135 -0.81079346 15.177854 -2.8721018 5.8405566 -12.445805 1.6466336 -1.0175284 7.9428325 6.836271	1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a lysophosphatidyl-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol. It is a conjugate base of a 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol.
71296201	5.952738 12.78163 5.5171547 -12.454359 3.578701 -12.054385 -5.177953 11.278228 -6.613607 6.0057287 12.682084 -13.475844 1.2077742 -5.952013 -3.2760837 -7.4504805 -1.847156 9.62242 -18.632061 0.76576895 -11.856548 -7.421128 -0.45747483 -21.23671 -6.6899486 11.241401 0.31433055 14.54856 -11.247261 -11.220186 1.687497 -9.527854 -4.353219 10.583879 13.512518 10.1650095 -7.934907 24.986425 -3.6919777 10.982731 -6.859611 -12.710195 -2.5723324 -8.067667 -18.16959 -0.29059774 -2.9466136 6.9121704 -1.9742749 11.530586 15.638915 6.4906406 10.488109 9.396131 10.984113 -12.923496 3.641586 -2.4918852 -2.846044 -6.6392875 -2.6301541 -19.792778 4.570507 22.384775 9.152854 1.2749339 1.9415785 -3.9720626 9.110735 -1.2781856 -1.0049298 0.03728357 -10.470019 10.979177 -4.9633255 1.1230214 -5.57702 11.325406 2.8760536 4.7678123 -12.02286 -4.4805603 -0.075188294 10.28567 3.9191568 -0.85053855 9.926727 9.606239 23.18851 -10.585519 3.8884988 9.855824 9.03991 -2.044595 -0.51760083 -0.017096162 7.0637665 -1.7837014 11.210997 11.799961 11.883722 8.797051 -9.779031 -2.561153 -16.763699 5.9946127 3.1092627 0.9546659 5.278586 17.339983 -8.413203 6.0996604 -14.762564 -2.3295872 5.25728 0.9958793 -5.330987 5.3621287 11.58696 13.861301 20.982086 5.9585915 -16.083284 -2.032886 8.052062 -26.359001 15.82505 21.135174 3.471999 13.392532 19.655085 -9.825949 -9.461703 10.465454 15.754485 -3.2951646 8.102192 6.3222594 25.796005 1.384968 -12.068437 0.119077444 -1.4986664 8.813133 23.053865 -27.725536 -6.6260867 22.393839 -15.336464 3.9600728 8.015574 2.2327924 -14.323907 3.5530002 -8.649148 7.6593146 13.360405 21.885565 27.901361 -2.9014213 -19.393476 3.0519328 -12.491004 -13.407454 14.027014 -0.34642068 15.297573 15.0117855 -12.2979765 13.7935915 10.300912 17.320236 -1.4557321 0.16320172 -6.0538826 -2.4099224 27.239817 11.148957 -18.519363 -22.980576 1.4692187 2.4717853 -10.096661 2.9922225 11.989124 7.684193 -1.8792602 2.5629768 9.766076 14.370555 4.6465774 24.80495 -3.703281 -0.62833697 -2.0500891 1.225019 3.9403296 11.727327 5.6787267 2.6030781 -14.7811165 -2.9550858 7.5641656 9.8132715 5.1881123 -10.683934 1.2329848 1.0329989 0.94267416 5.369513 -7.2960267 -3.3062375 7.492461 -14.475358 -2.541139 0.40415353 -11.894376 -2.0532303 20.113714 -5.624928 -6.8070216 9.654496 -9.561991 10.251219 -32.421593 1.9034456 -9.384526 2.4806488 -11.356302 11.643365 2.1268692 6.529842 -10.125375 -10.696142 3.1482582 0.8623073 22.96685 0.018332928 -9.674158 0.66729176 0.37043422 -4.1318173 6.7998543 -7.041604 9.8423395 4.7577004 3.3326364 -4.03861 -5.112471 12.919344 10.764858 -0.79348576 -1.6764922 0.9011722 3.0963914 -4.5418034 10.00843 -15.8154745 -11.004444 -5.7587504 4.2781053 -10.545441 1.6439583 -8.807835 13.063783 -1.9382975 0.109123245 -10.318891 13.808656 -8.181551 -7.761417 -4.5755043 4.054674 1.8178897 7.0510015 22.939161 -7.4181542 -13.279278 12.949823 -4.6468053 -5.919931 -3.7510016 -7.3350387 -4.0360384 17.368122 5.117747 3.8417566 -4.519123 11.275239 7.113114 16.650093 3.8162801 13.667104 -3.4964747 8.314244 -15.099203 5.440195 -0.32364523 8.321504 11.569493	2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as tetradecanoyl (myristoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is a conjugate base of a 2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
12302172	-0.65374774 10.971873 0.81254834 0.04935758 3.5019188 -22.894402 -1.6837264 1.7977866 9.228553 5.9724264 -1.4194589 -8.322814 -11.503127 5.5804877 1.5064563 -1.3132266 5.2347126 -8.452827 -29.253529 13.80174 -8.97811 -17.90849 -13.351328 -7.4120464 -10.817192 6.4512644 1.8540993 7.3620157 0.5409496 -6.7880807 3.1454291 -1.9927555 4.01007 12.962994 20.239973 -1.213537 -8.632271 12.0575485 0.07796438 2.042479 -13.168403 2.908553 -1.9998791 2.8903375 -7.577926 -0.22141513 -2.890108 8.536752 -2.9752738 23.315271 6.586471 -3.5968258 10.214144 1.699979 15.412824 0.30060068 -2.0784397 9.900164 -5.226112 -5.9532857 2.3602037 -7.7472434 5.749381 9.505379 -7.96284 0.15345557 5.5093813 6.6917996 -3.0255628 -6.0177636 1.1131968 8.862706 -13.964665 3.8865442 -0.7696681 -6.9465866 -17.62025 13.36574 1.9341462 6.430204 -13.974493 -8.942158 -5.644439 6.98729 6.8055696 -5.2259917 9.76714 3.8474092 13.302942 -4.7590103 -1.4979339 -0.2773584 -3.732992 4.7222233 -4.5514216 -4.4989905 6.8322363 0.71831983 -0.053664297 -1.6154068 13.082108 1.0445735 -14.840721 -1.0735224 12.626475 2.370526 -0.6524682 1.4650481 0.7505999 7.4827557 -10.036486 4.4930263 2.4695983 -0.59092236 18.369308 -12.632978 -2.0230455 6.5954003 11.874777 10.404897 10.330517 3.109023 -17.532959 -2.790177 6.258596 -21.73303 20.874622 10.328822 -14.378867 8.85032 5.803404 3.1778653 -12.828622 19.558779 25.468237 2.631814 5.056657 -3.4171422 17.417099 13.18013 -7.2456083 -1.1186906 4.6967545 6.1680093 24.092487 -7.983549 -10.75132 22.134228 -17.026203 3.730103 11.727165 5.906742 -7.790817 3.7035346 -2.2810388 7.9611588 24.86752 11.865642 20.051067 -5.629816 -20.674904 -0.7010559 -11.558486 -1.4676819 6.148206 -4.9800634 32.832222 8.367292 -11.001881 -1.6512507 6.48848 12.045442 9.534644 -4.422329 -1.9333694 -0.29545146 15.203323 14.041429 -6.6490183 -6.7843695 -10.365328 2.0206373 -11.110399 -1.9065137 6.0190396 -2.1191733 5.4959993 -12.005361 7.1868744 0.39609313 9.361363 7.6369185 1.97009 5.0278144 -1.8800151 9.90707 0.4536417 2.8357923 2.5627062 1.5116786 -0.5252025 -4.492464 8.064876 13.263941 7.8687596 -1.460664 -2.9532118 2.4618652 0.45288104 9.375018 3.1626444 -1.521288 -7.7322335 -4.2524 -5.0657845 10.882568 -3.2015398 -1.2176659 3.8076522 -7.038119 -2.056689 -3.0069373 0.43683732 11.838525 -8.686682 -12.754307 -14.444529 0.49224526 2.6020796 7.2741313 -0.5371145 3.64507 1.159794 3.0551615 -1.520278 4.4037313 14.836071 -0.6101208 -11.702752 -5.9281816 -3.874973 -2.25771 0.1661495 0.048287183 9.42433 0.6496481 0.35946265 -7.763999 -2.3845713 -1.8797784 5.6429973 3.1134405 -7.2693934 9.666176 6.2546782 9.785245 1.7599807 -20.774208 -4.0384264 4.6749873 -6.7523556 -6.8888774 1.2730347 -3.0359988 5.3317194 -5.4274693 10.589082 7.273815 12.470277 -1.6421391 -0.7049895 2.0849662 1.1305773 -1.7097156 18.346819 13.558865 -1.6397123 -9.613046 6.237743 6.7304792 1.6763636 -8.195391 2.821302 0.1900745 12.005379 -12.240919 -6.204014 -2.4830787 11.492119 1.9642819 6.5613747 -9.508121 20.215748 -2.297655 4.0022535 -18.822788 -0.60021985 -3.4460163 7.099813 5.081748	Butirosin B is a butirosin that consists of neamine in which is substituted at position 2 by a beta-D-ribofuranosyl and at position 4 by an (S)-2-hydroxy-4-aminobutyryl group. It has a role as an antimicrobial agent. It derives from a neamine. It is a conjugate base of a butirosin B(4+).
7014883	0.062698476 2.104205 0.97893006 -5.6435833 -1.4083263 -6.699558 -0.8410799 2.690338 -2.4148488 1.5952593 3.5279667 -5.252241 -0.1465142 -3.63502 -2.7241518 -4.2017455 -2.2482517 -1.0579705 -3.624432 1.2100117 -5.958002 -3.9666095 -3.3466837 -4.2857337 -1.69534 2.4632473 3.2238033 2.3220527 -1.9570142 -5.001717 -0.5784458 -4.7273254 -0.41513747 4.557896 2.997522 1.8155532 -1.4843456 2.4527724 1.0302358 6.9437337 -2.3781266 -2.1481981 -1.2538732 -0.9176938 -6.209346 0.56322587 -0.23378399 2.2166457 -2.5470006 3.9588702 4.8876047 0.92432964 1.3388001 3.3156404 3.2094822 -0.40144438 3.5445125 -0.5594839 -1.5415729 -1.0768702 0.54529953 -1.9408355 3.1514666 1.6891243 -3.9240298 2.9894285 3.7509246 1.5613366 0.80055255 0.10481654 1.1964207 4.2412286 -5.4033628 -1.2605097 -3.6036048 -0.69308966 -3.3562784 -1.2905478 0.22532645 5.2628336 -4.2755666 -3.934721 -3.176964 3.5459218 3.5350041 -2.6366794 0.44637978 4.277386 1.3926946 1.9841433 -1.5519054 1.3341146 -1.5977448 2.5695899 -2.6189642 1.5777556 0.81704605 -0.6098293 -3.0396056 0.5940285 1.98763 0.6742531 -2.907832 -2.6780834 -0.97854567 -2.4523537 -1.0022751 -1.2633995 -0.6619488 3.3779397 -3.098818 -3.1123745 -3.6253028 1.8399053 2.56441 -1.0297164 2.6205363 1.715524 2.2867508 2.9568915 3.3664112 -1.2468138 -2.957778 -0.68538445 1.13299 -4.403217 6.4135685 6.663309 0.38423166 0.5650494 6.8068347 -0.12675056 -4.2010794 3.828711 2.5601687 -0.7117464 -0.7875054 -0.4915426 8.225324 -0.6510743 -0.7191469 -2.5762465 1.5223722 4.881521 5.3912544 -5.584516 -0.13656141 3.4853444 -3.293689 0.04180552 0.48594132 0.9980882 -4.264816 -0.0023946501 0.90688336 -0.83380216 4.7406726 2.4100728 4.157149 -1.5704094 -6.304264 0.93179494 -1.0795027 -5.0956435 1.301604 -5.525563 5.6645803 2.3823586 -4.5208817 1.4494054 -1.7941184 4.0051 0.80531776 0.4512512 0.62676 -3.2712138 6.2647195 5.606155 -4.4807773 -8.704465 4.843891 -0.33367732 -2.954783 2.237768 2.6314785 0.44640797 -2.9129934 1.535519 3.015988 4.733118 5.8154764 6.40072 0.8329799 -2.6881266 -4.1687374 0.90005 2.2272313 2.7328174 1.5380542 -0.3491795 -4.654832 -1.3702397 1.3169615 3.9575334 -1.3575605 -1.7316115 3.7054067 2.609072 2.9147956 3.4198337 0.17385101 -0.41203544 -0.37499568 -1.1357985 2.1895995 1.617631 -4.697081 -0.7841562 2.5853794 1.1780939 1.1005524 2.2757747 -3.423617 1.7296165 -6.6320467 0.50604486 -1.4246249 0.18268631 -5.524467 3.903882 -0.41624737 2.104113 -5.7072673 -2.2268233 3.3576932 1.4453169 4.7017326 -1.357661 0.4641134 1.0636892 3.2288277 2.0562754 -1.186719 -1.1380992 1.3157464 -3.4319603 -0.7267966 1.6014367 -3.158979 1.9567437 5.381028 1.5508523 -1.3315872 3.5351028 -1.3028448 1.6110513 4.5838947 -3.462691 2.4146187 -1.3380558 1.8638874 -3.5884252 0.1864377 -0.0830268 1.759978 1.9771918 2.0743635 2.749059 5.5488853 -2.347032 -2.3947177 0.73033655 3.2533324 3.7727907 4.5276694 -1.065891 1.1447227 0.38109046 -2.6955242 -1.7694868 -3.0190456 0.11870353 -1.9757133 -0.039594248 4.683601 -0.16640264 -0.45300514 0.6263038 2.297423 -1.6607096 8.125738 0.1051836 2.9205441 -3.2111459 -1.4655972 -4.9340963 0.24138105 0.45514527 3.9189978 2.4172363	Ala-Gln zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Gln. It is a tautomer of an Ala-Gln.
56927746	3.0816665 2.9965487 0.45279145 -2.6379263 -2.88646 -1.5379102 -3.414784 -0.9530271 1.8768197 4.4895916 3.381943 -2.2303925 -1.6800927 7.5880985 1.8204134 0.23807794 7.78565 -0.69930184 -5.433404 4.01959 -1.7850581 -8.254557 -6.0023155 0.015348911 -4.5661445 1.399954 -0.182672 7.8041844 0.04139991 -4.3618135 2.2822883 -0.17332911 -2.0668736 2.9826531 7.309703 -0.014577061 -0.8630394 4.222786 -3.2226305 -0.3504987 -4.221767 1.8970153 8.540365 -1.4842318 -0.21193178 -1.749669 0.99326307 -0.5763695 -1.8619882 2.99795 5.456445 -3.9589672 3.2505898 -0.3196123 1.3609823 5.225931 -0.99559927 4.5442967 -1.3753349 -0.0024885861 4.1414614 -4.9120903 -1.9988021 8.94346 -1.9184407 -1.3796597 1.2391217 2.8053951 0.27558732 -2.1485748 -3.9707932 0.6441768 -4.474063 -1.3170322 1.9595611 -2.6975358 -0.87029976 6.998873 2.4041502 3.654704 -2.9106686 -0.32518733 1.0888228 4.6356525 2.0158575 -3.3493319 3.8522944 -3.8741226 7.477957 -2.6257937 2.3041532 0.041688666 -1.8895789 0.29299188 -1.6801652 3.117252 0.07508058 3.114356 -3.6917646 -1.8018452 2.6907597 -5.893716 -4.4061675 0.44421616 4.2947044 2.8823056 -2.844794 -4.657675 -2.512468 4.7634144 -3.5879285 3.1818109 1.837218 -1.5775096 5.4574604 -3.7758145 -0.08198656 -0.7716557 4.479402 4.517529 1.6957699 2.103851 -2.5008497 -0.24190992 5.5407653 -7.4922724 5.4731507 1.9639381 -1.2764299 4.750566 1.6256624 1.9719326 -6.702889 2.1816747 7.3867173 3.1733108 2.5413492 0.8855044 6.8354692 5.3487782 -3.4091063 0.8542191 -0.08803869 1.2089337 1.508586 -4.5224695 -4.415494 4.186926 -3.486749 0.0140606165 -2.0967844 -0.47912714 -4.870736 1.9248416 2.833613 -1.215966 3.7896898 3.2418816 4.396092 -2.8173723 -3.3485396 1.3141309 -2.6585927 -1.2009832 -5.055163 -0.21308608 7.1084576 1.110075 -4.547003 -1.711665 1.8336899 3.5918665 0.898345 -0.13494217 -3.0863094 -1.7382894 -0.30201417 4.263375 -1.2074574 0.98532116 -2.3436055 2.132653 -4.4169073 -0.45618117 1.6685668 -1.7852455 -3.833785 2.2689037 1.6511626 0.9587784 4.38524 2.9565666 1.2912245 -2.390531 2.9422534 -0.07412112 3.2344172 -0.9145462 2.0061707 2.8027356 2.1758149 0.6902487 2.4659991 5.7088037 2.0118077 1.9718012 3.78231 -0.33899337 2.3039715 4.491101 1.4412569 0.23022749 -2.3188741 -3.8832498 0.85577506 1.0776587 -0.46038264 -0.8733047 0.55829245 0.4354384 2.4950995 -3.4046547 -1.5643157 0.926769 -0.7038948 -5.2297606 -1.48586 1.259861 0.59078526 2.5604842 -0.3036372 0.509628 2.9876924 -2.4762008 1.5497099 0.8351674 0.6648792 0.34480938 -1.8932276 -5.2897806 -3.1880202 -0.7851344 -3.237924 1.4249316 -1.9050201 -1.8791606 -0.9104578 3.1108723 -2.2864609 -3.979859 1.0304239 0.68510514 -1.2875656 1.4950042 1.281328 3.5770273 2.9211624 -3.210906 0.8614943 0.34783942 -5.7420573 -0.018539704 -3.4641476 -1.0801338 -2.4411693 -3.252099 1.1302567 -0.28291464 3.179833 -1.396209 0.037153766 -0.58607805 -2.5722666 4.4754224 3.5629523 -1.1171396 -1.2187508 1.4618292 -1.3574711 -2.4185631 -6.2377734 -1.5114285 -0.513136 1.3117267 0.5345278 -4.44717 -6.312369 0.18795471 4.93938 2.9029832 2.22597 -1.5610303 9.045362 2.6410332 -2.0642977 -8.601621 1.8937881 -2.6701016 0.8827789 5.51615	Pentalen-13-ol is a tricyclic triterpenoid that is pentalenene in which one of the hydrogens of the allylic methyl group is substituted by a hydroxy group. It is a primary alcohol and a sesquiterpenoid. It derives from a pentalenene.
25023212	-0.91232073 5.568283 -11.177831 1.0211247 -11.022686 -8.252939 -10.249913 0.48027575 -2.5898008 10.12842 6.721091 -14.269016 -0.14338422 21.704681 -0.4581495 -1.377298 13.926109 3.689559 -17.624443 9.018952 -12.237545 -6.8941083 -10.583731 -8.703165 -9.803121 -1.1627815 0.10666016 23.064491 -6.2855215 -10.102545 3.6292377 -4.022771 3.3337197 15.901827 14.90878 1.801261 0.9193756 -2.2806816 -8.542366 -1.922524 -3.4237542 6.2902036 7.431603 -5.76126 -6.622569 -10.432722 12.100457 -3.6720743 3.1182983 7.319203 12.441922 -5.190273 9.157093 2.2609076 -2.7890286 5.045281 -1.8571395 -2.7992308 -7.4834905 -3.9806485 4.94844 -5.5718703 -4.032371 16.85413 -3.7131133 -3.0364301 7.690958 9.592672 2.9926245 0.5721795 -6.5612803 7.1018634 -10.589117 -2.8991096 4.92237 -8.876781 -12.17246 19.489096 13.160553 13.570068 -2.5660179 -6.6525717 3.8592572 16.18303 3.395328 -7.5783234 10.129018 -7.7147174 27.011215 -16.184027 -2.9911284 -7.0553265 0.13225363 3.3709064 -8.328599 15.169643 0.45423222 4.1715527 -2.597217 -1.5515685 -1.2464734 -14.05439 -14.74272 -0.38075888 14.597476 4.1538467 -2.9957933 -9.377004 -7.995469 18.061764 -9.271619 -9.112449 -11.762171 -8.124444 15.893725 -6.8805957 4.4491463 3.270126 11.798716 11.429405 0.48217613 -2.414148 -9.84511 -0.41572592 14.866617 -20.962574 23.949306 10.556537 -1.1390445 16.51155 13.373757 -2.4400673 -21.115599 9.77497 20.214119 2.177904 9.040313 6.1504903 7.800762 14.824546 -7.137452 -3.5708997 -0.48549604 9.71798 16.694584 -6.0289474 -9.746893 14.65606 -12.26773 0.068250924 5.5603437 -7.9150047 -26.04424 4.9618034 -2.5928223 -8.152135 11.806094 5.85492 9.859313 -13.833817 -9.925381 2.903815 -23.048195 -6.6218653 -0.96665084 -10.166039 24.997723 15.424258 -10.907529 -11.591179 -1.408814 10.631354 12.603031 -0.28810492 -1.3737595 -10.428128 5.145066 17.25277 -9.837445 6.689925 5.596778 2.627363 -9.494523 -6.0589695 9.943148 -10.578042 -4.4404445 10.599464 2.1524231 2.7708342 13.845851 3.958575 7.8730793 -4.6345444 -0.6537751 4.613548 4.9404984 -0.6081369 2.2693245 7.699748 7.4773965 -13.152469 6.4441705 9.987273 3.3508708 9.962949 3.3105435 -9.784885 2.5031366 5.3549104 8.872514 2.9213195 4.548206 2.9045188 7.9051237 9.951255 1.8907703 -0.16994777 -8.261595 -1.8493868 12.9175005 -23.608826 -7.721834 -5.38501 -15.736454 -8.372813 1.4522545 -7.5010953 -4.370389 -1.4332523 2.8087177 6.805733 7.821946 -2.5060909 2.0874896 1.9347829 2.784016 0.88757265 1.6919801 -8.033237 -3.9233603 -13.409521 -7.8622346 0.5874864 -5.065726 -3.044642 5.850237 1.8682522 -9.271822 -4.574227 14.839317 13.905614 4.356019 4.419608 -8.293396 8.409711 10.028167 -11.74894 -0.1158945 -5.971214 -8.948953 -2.3301303 -18.881067 -0.5891693 -15.397912 -3.193645 -0.0033513755 0.35362288 10.679804 10.358778 2.730876 -12.268727 -4.9493227 12.231818 17.088087 -12.705988 1.4123839 4.5750213 -6.938544 -11.12921 -24.65807 -7.698022 -14.04889 12.922446 10.583665 -11.673459 -8.301141 0.20991619 15.243358 4.843795 2.2369874 -5.253878 26.049528 -7.171444 -1.7622517 -20.231325 4.4847517 0.04181271 -3.4008434 10.448645	Apratoxin E is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton with a double bond in the polyketide unit. It is isolated from Lyngbya bouillonii and exhibits cytotoxic activity against several cancer cell lines derived from colon, cervix, and bone. It has a role as a metabolite and an antineoplastic agent.
4912	2.388793 -6.078105 -0.13781637 -2.3110576 -8.874699 0.35667577 -2.153615 4.5444255 -1.5627866 8.669795 12.941623 -4.1555624 5.8456397 16.583378 7.7895565 -2.3115976 22.461233 0.14749402 -17.278433 1.4718225 -7.5178156 -6.7753134 5.6026697 -13.521763 -6.896368 -5.9897656 5.6423655 19.648134 -9.43431 -3.9376583 0.78297406 3.128119 8.652316 18.550499 3.2347884 11.55302 10.364385 -0.036174923 -2.6029613 2.4096446 0.18130319 0.6883037 2.040178 -11.844454 -0.3651548 -0.50982326 19.433075 -8.430762 1.739525 9.317807 9.230274 -0.29555216 11.145835 2.592551 3.1387215 14.16604 -1.6163254 -6.0342913 -1.8894482 -4.774598 5.9368887 -9.985829 4.251973 12.398186 -1.1550156 -6.9483366 6.088696 4.118204 -1.1414825 4.6863427 -1.0508205 4.6610217 -8.903684 8.584106 0.96236587 1.4736701 -9.942349 2.808464 13.263931 3.7136278 0.1078165 4.2744184 3.9061427 5.859728 2.0438435 -4.0193357 2.5161133 -0.9706172 11.240888 -3.9525132 -4.4798217 -8.12332 5.305452 6.4679623 5.166367 7.935554 7.348293 9.773225 0.9348082 5.826341 -0.34226787 -1.6242185 4.7455 2.8656526 -0.42899433 0.75830054 -8.893008 5.5402575 7.00658 11.214037 -12.527363 -9.092792 -11.7671175 -10.120806 -6.391282 -0.7441183 -0.2180455 -0.5921281 1.830835 10.513465 1.0932579 -1.9120853 2.6203575 -5.5758166 1.3073026 -10.96787 10.242451 6.605363 -2.471895 14.650877 4.821676 -5.5569334 -12.459794 -0.062193558 4.4323373 3.868205 -4.965731 5.8162565 7.2904716 9.656023 -15.477927 -6.8760047 2.8209743 7.4054947 16.188694 -18.764477 -8.334782 5.9483023 -12.8151655 4.4535494 5.2157416 -10.665389 -20.108875 11.562886 -4.9213467 0.58122265 -4.708443 4.0376945 4.252605 -8.76517 1.7941836 3.5226853 -9.209589 -6.659242 -1.2145525 1.6427212 13.318465 15.337834 -4.9893045 -8.2428255 5.548641 8.925288 3.2840838 -1.7673099 6.3382325 -7.6024933 12.541845 9.307618 -7.8695884 7.035035 13.326703 -8.432169 -3.5902154 0.22616732 3.5177007 -4.434729 -8.902952 4.888276 -1.4330459 1.1181779 5.2321496 -1.1718647 1.5853548 -5.7213993 6.7163687 4.8654785 -4.720171 -12.884397 2.6880279 1.340177 3.223499 -8.042302 3.4552355 -0.37502527 -12.180719 4.625598 -5.0038185 -6.5057616 8.5984125 -1.1721334 4.6419325 11.665505 -1.8942032 6.68038 5.187433 7.356252 -2.8012083 11.827224 2.7468543 3.8484561 7.3804774 -10.452184 -6.2189274 -3.1382391 -12.543033 -4.489415 6.448298 -3.2456567 7.8140783 -5.379178 8.494571 16.482067 2.4008548 -2.2924483 -2.9157858 1.5906885 -1.7330486 2.6610343 5.3536625 -6.2564006 4.561036 0.84411514 3.4717638 -4.0181866 0.05105926 7.0157304 8.137893 -0.36212403 -7.625932 3.0830035 1.77183 18.35107 13.939137 1.6055675 -10.97091 -3.1734834 1.3866245 -6.2564855 3.0582864 -1.4798406 -0.9569706 4.892274 -12.080931 -3.6864967 -8.708692 -0.4131106 6.1583734 1.8565623 8.163108 6.307255 7.41021 -8.332945 3.0544477 14.1159315 12.91028 -13.069042 -2.5906034 12.959081 0.4627839 -2.5283334 -17.717705 -5.628395 -17.902363 7.0301347 8.337333 -2.592125 -3.4515986 -4.722535 12.72733 8.218197 10.853437 5.4202423 17.533922 -8.439676 -0.4292207 -13.596427 1.0413122 14.461527 1.6505034 -2.4985588	Probucol is a dithioketal that is propane-2,2-dithiol in which the hydrogens attached to both sulfur atoms are replaced by 3,5-di-tert-butyl-4-hydroxyphenyl groups. An anticholesteremic drug with antioxidant and anti-inflammatory properties, it is used to treat high levels of cholesterol in blood. It has a role as an anticholesteremic drug, an antioxidant, an anti-inflammatory drug, a cardiovascular drug and an antilipemic drug. It is a dithioketal and a polyphenol.
72715801	3.6806495 8.188043 3.6981897 -13.008436 2.1148322 -9.873024 -4.9860272 8.298789 -10.1330595 5.5473495 10.534106 -13.614531 1.4687184 -4.4869275 -2.4243774 -5.8181906 -2.486302 7.394229 -16.515804 0.24728087 -10.283734 -7.24665 -0.15682647 -20.25103 -5.171939 11.806895 3.1038923 12.517907 -9.063612 -8.522099 3.1001382 -8.538536 -2.474859 9.450192 11.784484 10.410688 -7.552987 19.918308 -4.6627097 12.004032 -3.2319744 -14.670866 -1.3905708 -2.84823 -15.277429 0.0012218952 -4.045792 6.0836897 -1.8371681 11.80043 11.227962 7.0432205 9.043329 8.470072 7.8204346 -10.545239 4.0456634 0.3927167 1.0576761 -5.973842 -3.0580502 -17.565624 4.572011 19.210363 8.479109 1.4907199 0.81467354 -2.3332314 3.387459 -3.8602457 -0.12888645 -1.9368864 -7.6622567 8.259938 -4.2784233 1.8908172 -2.7161314 8.562146 2.4069176 2.901261 -12.40721 -2.6629202 1.6359023 11.927561 4.2303424 -2.3960257 5.712234 4.97805 20.10927 -8.144628 4.4250045 7.9970207 7.4082456 -2.2988176 1.9689636 0.37367463 0.76547784 0.96663874 6.0576935 12.113229 9.290637 7.4193025 -8.359045 -2.8347325 -11.107132 6.7156124 0.028970957 5.971149 5.3650594 13.658385 -9.267965 5.902485 -12.873439 -3.3248 3.0879822 -2.795566 -4.8168435 8.177626 10.329052 15.729227 18.371622 6.7802715 -10.89459 -0.22584139 7.375875 -22.817055 11.948948 18.583172 0.04018122 9.2515745 18.487406 -8.727088 -7.350049 7.2925963 11.978838 -5.409322 5.6909614 2.8905745 21.85927 -1.6332728 -10.394292 1.303089 2.6945295 9.060894 18.070927 -24.448107 -7.665058 16.342113 -13.25865 1.626951 4.3746524 -0.7100997 -11.421905 6.01427 -7.4614754 4.6566024 8.930203 16.265514 22.408644 -1.4920726 -15.163263 3.9796526 -8.200628 -12.297627 12.466637 2.4597754 11.066857 12.51267 -6.8962736 11.156627 4.494098 16.642344 -2.1679816 0.3750149 -5.01717 -0.99842584 23.301722 11.07899 -20.431967 -22.785456 1.4938008 2.091034 -9.158617 3.5202496 12.038463 7.2025123 -2.8214314 -0.21170057 10.00982 14.721615 4.6383896 19.993574 -4.510907 -2.368681 0.26385772 3.4587812 2.4844608 10.0539875 8.133647 1.7669818 -7.888744 -1.4510396 5.4747787 5.0347095 3.995508 -11.592682 0.7590866 -0.028680474 2.1917043 0.9752487 -4.4316525 -1.284127 8.205143 -13.539123 -0.2619905 0.33372718 -10.71243 -2.977811 13.055451 -6.7511587 -5.2997756 9.899385 -6.6866508 8.054347 -27.514338 3.4946966 -9.378317 1.0604302 -10.78221 13.466862 0.19974285 2.8618476 -8.143369 -6.650999 2.8237033 -1.3641063 15.931281 0.5520094 -8.540853 0.26437426 -1.3954523 -5.1706276 6.147716 -4.66694 7.933717 6.5426803 1.7101405 -4.9317017 -7.453409 12.948133 10.172819 0.09494111 -1.4363563 5.7865853 2.4661899 -6.6273394 10.507849 -10.517925 -10.229562 -5.2292604 3.4761198 -9.027501 -2.0297413 -6.990248 8.475183 0.7923118 3.8642664 -8.147388 13.550953 -6.123024 -6.6146173 -6.611242 -0.6032404 3.0474322 3.3472235 17.507442 -6.129401 -5.0926213 11.48444 -5.926559 -8.577736 0.094971344 -4.4246473 -0.54261744 15.931561 6.7161827 1.1127989 -0.61323833 11.167542 9.441549 12.912691 3.6641352 10.94634 -2.9969487 4.3338237 -12.226913 6.7727165 -0.21333914 7.142623 7.062031	N-2-hydroxypalmitoylsphingosine is a 2-(2-hydroxyacyl)sphingosine in which the ceramide N-acyl group is specified as 2-hydroxypalmitoyl. It has a role as a mouse metabolite. It derives from a 2-hydroxyhexadecanoic acid.
53297392	0.5717037 11.907563 -6.293749 -4.4285097 -6.138415 -18.798544 -4.261559 0.7966156 6.116578 9.344688 10.373843 -10.199797 -6.6318374 22.566153 11.293847 -0.42390388 16.362852 -1.9487032 -35.006306 15.360273 -8.600524 -21.4543 -8.037593 -5.062138 -6.9399476 0.31096932 -3.2371953 19.991943 1.9550282 -13.372033 4.2621346 -2.917689 0.24272478 16.40654 21.063866 1.4671882 -8.632679 15.673456 -3.4254367 -5.8642597 -10.601815 7.8061104 3.8652663 -12.856678 2.2400236 -6.2743125 5.7286777 -3.5552096 2.9947686 20.956184 15.152153 -10.890861 14.618663 5.310042 10.077371 7.0743604 -10.892093 1.9166836 -11.525129 -2.2124026 0.04070982 -4.50231 -6.4446774 19.004473 -8.495647 -3.4799755 6.6937685 11.488132 -0.74776405 -0.050464757 -1.3096212 2.3146174 -15.872391 4.6010666 0.082875 -11.937854 -21.584272 22.459335 13.80869 17.813791 -12.393724 -7.096059 -1.635837 8.775253 5.8564377 -7.9709296 7.0159035 -7.757912 20.107517 -9.822933 -1.1217893 0.5988558 -4.255681 2.0101075 -6.140978 4.9990892 4.944582 1.9892571 2.1517627 -7.30575 7.646421 -17.140902 -19.886951 -2.0322335 17.571596 7.0343943 -3.3499572 -13.295291 -5.8487 7.9544234 -14.866724 -0.68416506 -1.1073102 -2.9008272 21.583994 -9.951685 0.8430997 2.3048801 11.51556 10.635893 12.265098 3.628732 -15.7763405 -3.678942 19.594229 -29.717737 24.836077 8.840892 -13.1063795 10.668592 8.996665 1.5370709 -27.705154 17.47702 29.4615 12.567408 7.2223177 -2.8977926 12.606111 23.193169 -10.987505 -3.6900554 -7.929593 4.262066 21.605444 -7.692619 -9.812139 14.4961195 -18.685675 2.94777 13.169873 -0.33880782 -28.359198 6.969158 -4.91756 1.1343269 22.163116 8.417357 9.644006 -14.670766 -18.042723 2.232345 -14.423862 -0.6488083 6.869204 -7.3238435 35.047745 17.40624 -19.084776 -7.29821 6.810981 14.000882 10.03571 -0.8475752 -2.8645062 -5.4191003 12.60729 11.260184 -5.1233797 6.12697 -5.0200453 2.5460372 -16.847393 -3.5941472 3.356253 -9.994037 -12.071137 5.3223743 2.7989347 -0.34187365 5.8561664 7.9192014 3.52251 4.1757936 -3.441632 -1.1822019 9.253986 -4.011064 0.7513752 8.511903 4.6706257 -12.010571 6.5231943 16.270752 8.74706 2.730399 -0.2949416 -2.6815896 3.8524208 8.804148 0.3975706 7.3211436 -3.4665015 -6.6014857 1.5493248 7.525046 2.3467112 4.9204354 -1.2111971 -5.6798844 -0.121569954 -12.538334 -2.047208 6.844129 -12.114083 -12.059298 -2.8901434 -3.1681468 5.8404083 -3.379042 10.54606 11.49709 7.680365 -3.6299841 -4.98393 4.9252176 4.9554763 -3.9641483 -10.661934 -13.392716 -5.4674554 -8.200094 -8.465521 0.7602543 1.4076073 -5.4316955 6.212092 -3.932853 -5.7135706 -8.840978 7.704481 6.570502 -1.8601794 6.9066076 5.6130466 6.320709 7.273752 -18.21265 0.8418736 -1.3044869 -8.531652 -8.332818 -10.49352 -1.3398374 -5.4825425 -2.2813227 6.4447436 2.1454446 10.441761 5.365122 4.9742355 -6.788855 1.7958812 11.204838 22.007408 1.1325191 4.0052457 0.72115964 6.636103 -2.185728 -18.04533 -14.353601 -5.509102 14.881849 10.225543 -15.173621 -2.9551148 -6.082653 18.437496 4.9385586 -1.1190817 -7.088373 26.791477 -3.4804723 2.426409 -21.579956 6.3922377 -4.857521 5.827133 13.372012	Aclacinomycin Y is an anthracycline antibiotic that is aclacinomycin A in which the ketone function on the trisaccharide fragment has undergone 2,3-dehydrogenation to afford the corresponding enone. It has a role as an antimicrobial agent and a metabolite. It is an aminoglycoside, an anthracycline, a member of phenols, a polyketide, a tertiary alcohol, a trisaccharide derivative, an enone, a member of tetracenequinones and a methyl ester. It derives from an aklavinone. It is a conjugate base of an aclacinomycin Y(1+). It is a tautomer of an aclacinomycin Y zwitterion.
16061086	3.085371 7.34744 1.1186936 -3.592275 -2.0471077 -6.3067074 -4.943947 0.86577964 -7.698311 7.7615213 11.028463 -5.9566536 3.1198893 2.6710749 2.8686838 -4.1395545 5.471994 4.662673 -12.458189 3.715955 -0.51004297 -2.6989563 -1.460715 -7.593479 -5.6824064 5.6576023 1.7197876 11.151533 -2.9722507 -6.1500864 0.09725511 -5.2428827 -2.786012 5.1571045 13.858745 5.8713174 -0.75315523 8.886741 0.0063425004 4.0551653 0.27764982 -6.218337 -1.411627 -1.1987264 -7.7082624 2.3522174 0.028855532 2.160203 -2.5644846 6.01608 7.7568693 3.8265805 7.418208 5.717347 4.0967054 -4.67723 -2.460262 1.1575764 -0.11625376 -3.7993517 0.86960334 -8.743033 -1.390176 11.217913 1.296005 0.18837872 2.93732 0.8940466 4.776492 -10.427904 3.6680226 -1.4221992 -3.9746072 1.3128467 0.3159311 2.2365081 -4.558886 8.807934 2.8245368 1.7364453 -3.4547322 0.23042947 2.5134418 9.506496 2.3033113 -0.4708317 -0.7322331 -0.5300426 8.405904 -8.743634 2.1084974 3.6109624 7.74341 -2.3181496 -2.8849318 -1.4418494 -0.18516532 1.3287902 1.6268401 1.4764645 3.668932 0.08141847 -6.2658186 -0.3787663 -5.243312 5.916736 -0.46381533 0.08945964 3.8240318 6.7559066 -4.416318 1.48608 -9.603454 -5.3518906 0.18859614 1.2981637 -7.002783 7.000726 6.8897867 8.898109 12.535686 0.8776271 2.2308376 0.2866288 9.708997 -19.043154 10.286239 12.129066 -6.4248886 10.413928 8.772026 -6.4415298 -5.171578 3.9508636 9.7515745 -2.821244 4.869772 0.6692705 11.519987 6.012061 -2.421779 -0.48536226 3.4139307 5.4038715 9.83462 -12.860269 -3.9789236 10.441845 -8.642194 -1.2302136 0.038782507 -1.8085579 -11.303277 1.6838338 -2.250346 2.126113 1.8692901 8.210186 14.399167 -4.3614197 -12.328624 5.0371623 -2.1189692 -4.805651 8.45777 0.17843877 5.4659667 10.533253 -4.5278487 4.394494 0.7411722 6.6110473 1.0218825 3.0927546 -0.80114865 2.0494127 11.5656395 3.8105714 -5.0687346 -2.4609847 -0.72592026 3.1877825 -5.2410502 0.019038096 7.055507 1.5501456 -3.2434738 -2.7691352 3.9295194 5.40986 2.2203274 8.689469 0.90512383 -0.47030866 2.4098182 6.517704 5.9973054 3.51256 5.645773 3.0500968 -0.01479125 1.4437912 2.450943 2.0213895 4.323379 -4.986986 0.7342849 -5.5646286 1.5393969 -2.0450675 -2.300673 2.344228 5.740169 -9.703067 3.7096825 -2.2168221 1.5571269 -6.7596855 5.3628936 -4.7065053 -3.7342923 8.076944 -5.9548826 4.723562 -14.204994 3.3487465 -9.172579 -1.3479437 -4.2048745 4.845598 5.3644958 0.8014084 -0.40513033 -4.4340234 2.1070042 0.7261471 10.889841 -2.962575 -9.410176 -7.0070567 -2.8342402 -2.0502014 0.299439 -2.090487 0.20308249 3.659037 -1.6698272 -0.93560344 -4.479491 9.865762 9.434995 2.2204883 -2.6764023 2.2578542 5.4799027 -3.2012448 9.362311 -3.6375835 -9.919372 -5.562499 3.0401077 -5.409407 -3.7009642 -3.37249 1.3497486 1.0603377 7.471589 -3.5769403 8.514899 -2.5175369 -5.5372143 -1.3084155 1.0517012 1.680033 -0.0071597826 12.87782 -0.5879425 0.8314719 6.9790587 -4.2967443 -6.4305634 6.139563 -1.5655798 1.9016994 6.4876785 5.4396873 -0.49902958 -4.926585 8.494741 7.064364 4.0605583 -0.19351563 6.63131 -1.0055033 4.3575063 -2.533407 2.502698 0.7111889 1.4050882 2.4215252	(5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoic acid is an EpETE obtained by formal epoxidation of the 8,9-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoate.
185861	-1.045864 1.2153018 -1.5216218 -1.435045 0.5468188 -5.4851055 -0.020306528 2.6636999 -1.0053065 1.4661214 2.8716655 -5.24132 -1.4888989 0.24429123 0.42096215 -3.1479154 -1.5952069 -0.9294002 -5.4545484 3.2464716 -4.786879 -3.140693 -1.9286019 -3.3887808 -0.53524435 1.0752741 0.5565062 1.223386 -3.7723365 -2.6340253 -1.5025667 -0.54082245 0.5173715 4.3712955 1.48258 2.9463708 -1.5640507 3.829223 -0.5927291 1.9046955 -1.6433682 -0.35710067 0.9366954 1.1937387 -4.7742815 1.2897443 0.9095158 0.12586658 -2.255379 3.6945763 1.1884521 2.0031388 1.2232907 2.1649137 0.2936442 1.5710846 -1.2463467 0.9987602 -0.7268445 -2.5047097 0.5213618 -1.9820632 2.3390238 2.4442942 -3.7125278 1.8689877 1.4200591 0.95822084 0.2875418 1.2036569 2.2083397 0.6924443 -1.5552021 0.009074807 -1.7848866 -2.012362 -2.1839404 3.0572221 1.6730925 4.1121693 -1.2098513 -2.2783253 -1.0343412 2.663991 1.1853209 -1.9735647 -1.9459114 2.4812784 3.0490608 0.52793944 -0.1672475 -0.25906783 -1.7223194 2.0731654 -0.17140636 1.0728256 2.3887026 -1.9777875 -1.8130945 1.9226122 -1.0453628 1.8255783 -3.1615582 -0.03118074 -0.73430645 -0.32307416 -1.9198225 -0.08074094 0.29906395 1.0491349 -4.878188 -0.4221657 -1.2101786 -1.2234224 0.5610453 -0.5800899 1.5781231 2.1232133 -0.14090832 5.80571 2.132203 0.96792775 -4.1162105 -2.401903 1.2228391 -1.4313647 4.3591895 1.807957 -0.90936595 0.42811167 4.1320367 -0.5304395 -0.98364574 2.433092 2.5310335 -0.9788063 1.6182176 -0.44953048 5.024973 0.051181376 -2.525079 0.23430759 1.3160067 1.5095048 6.0690303 -2.9856653 -3.5444021 3.42024 -1.2265966 0.55144423 2.6488643 -2.5731134 -0.30538413 -0.42997575 -0.23029868 1.4690489 3.6010423 1.3639753 2.7666225 0.10179303 -2.083093 0.18437645 -2.6254756 -0.44999522 0.69317365 -2.6849678 4.529163 1.0159354 -2.2292743 -0.29409075 1.4416498 2.1193244 1.8474654 -0.18321504 -0.8019595 0.45234406 6.7788057 4.0287385 -3.4096656 -4.1837974 1.3882369 1.3721533 -3.6393917 0.563676 2.9659264 3.4743488 -0.33588457 -0.36871272 2.3348281 1.4528269 3.709272 4.2982254 2.3584507 -0.5886106 -1.115907 0.18571684 2.4379804 1.6691664 0.006036043 -1.5824348 -3.5349095 -3.2374454 2.641918 2.555407 0.9497756 0.60857415 0.8760099 0.546924 2.074981 3.0385046 -0.72387475 0.84888947 -0.9438888 -0.05258608 2.2551808 0.28761625 -1.7528573 -1.1323302 0.75258815 -0.9497386 -2.5570257 1.2461282 -3.2285092 2.2042508 -3.7838037 -1.930535 -2.3770177 2.4453046 -1.2319671 2.7282233 -0.44035417 3.811277 -1.9903738 -0.27574205 0.5702759 0.5046799 2.7844248 0.051346097 -2.2750478 -1.4741569 0.17589122 -0.5633334 -0.82615393 0.29151767 -0.6021273 -0.7638817 1.7365149 -2.0579402 -2.515471 -0.0830963 2.3302364 2.2884667 0.16961694 1.5263962 -2.4075723 -0.18157835 2.3549438 -2.9893656 0.030172095 -0.20130163 0.7156732 -2.9795477 0.9556075 0.7513274 1.2330288 -1.3488266 2.9125075 1.2829983 1.9970284 -0.10718426 -1.1764642 -0.708901 0.9829352 3.2506526 4.326587 0.66584015 -0.78042763 -1.4639655 1.2346022 -2.2793243 -3.5790021 -1.2179514 -0.010002904 1.3335872 5.7585044 -3.0961473 1.9920658 0.6910949 4.4446187 0.88372695 5.7708607 -2.8203464 3.549068 -1.8081918 -1.248456 -3.252269 -0.21328396 0.50599504 3.968271 2.1301732	D-homocysteic acid is a homocysteic acid with D-configuration. It has a role as a metabotropic glutamate receptor agonist. It is an enantiomer of a L-homocysteic acid.
16086522	2.24342 11.628631 -2.7138062 -7.484711 -12.03194 -17.842869 -8.957393 -0.27397817 10.667425 9.751758 12.662684 -4.85788 -1.7887889 12.383118 4.53436 -4.4270253 17.055544 -3.2303636 -25.474997 6.3474383 1.3334491 -20.948303 -14.1683855 0.26073873 -12.185655 -7.6221123 1.3671144 20.027504 2.1056647 -13.7310705 4.7810373 -6.492356 -2.6932538 9.515885 18.152657 0.2782862 0.2735883 13.305017 2.170774 -4.4220366 -6.5710583 16.399422 10.797436 -13.574619 -4.215137 -10.624784 0.69881374 2.0689778 -1.1420878 13.432159 16.522535 -9.434724 9.031142 4.9441752 9.244615 6.967874 -9.742868 4.9412217 -7.163975 -0.6802895 9.7697735 -7.5693607 -3.4456315 21.776999 -12.807825 4.298806 12.426137 3.3423412 5.1121373 0.34078217 -6.3516927 4.681767 -15.27579 2.4753857 3.200574 -0.8011443 -18.491661 19.249506 7.1379766 14.619648 -10.038238 -3.8190098 0.07273446 14.541751 0.8590076 -10.132108 7.2434545 -5.9697804 22.341982 -7.4637046 -1.0637966 -2.4531431 -5.925405 4.6497097 -7.864214 3.7676618 9.920064 5.697614 -4.2143984 -8.274906 5.1921077 -15.348838 -15.699331 -3.9713106 8.559641 6.307513 -3.41818 -17.490242 -3.5187004 11.10779 -7.3697166 2.3947334 -2.1044867 -6.1087456 20.96307 -8.85189 -0.52677083 6.100497 10.3124695 14.628971 1.9119356 1.9541438 -4.0947537 -2.6204464 12.754494 -24.870201 22.001034 12.272507 -2.751152 17.383116 5.198421 6.203399 -22.161179 16.063118 27.22115 9.093753 2.5415485 0.17612278 21.76196 20.618666 -4.9405847 -3.874903 -6.0890427 4.9837317 13.383528 -22.066357 -9.683354 10.204957 -14.318775 -4.657636 0.7344284 1.5514967 -22.596825 7.054461 7.2366724 -1.0044864 13.907654 8.6087675 17.442844 -13.718442 -18.000895 3.8219907 -7.7614083 -9.392723 -5.4971204 -3.0874486 30.89507 14.459155 -23.923336 -3.0668712 8.622579 16.923286 7.1212826 7.5853586 -8.415049 -6.1487155 8.918743 18.252167 -6.7441883 -0.38273507 -4.262596 0.11004516 -21.517939 -0.5535595 1.4339111 -1.862965 -13.013139 8.302934 0.9955249 -0.21897629 14.550986 7.730926 4.5157113 -1.6893408 8.651194 -3.2656085 18.840574 -0.6558907 1.1495408 7.318188 -1.2179363 -4.4202366 3.9862716 19.710869 4.8329215 4.9660826 11.08099 1.608861 11.188089 11.554866 1.8603752 -3.3195171 -3.520401 -13.19201 3.4378822 8.683428 -0.5863463 -0.42377818 5.939754 7.6570864 3.734921 -6.9761806 -10.74457 5.202238 -7.1892595 -6.292546 -1.3788081 5.2339935 6.871068 6.70136 6.6289377 7.504931 3.5833747 -3.2318008 -0.20936494 7.0143385 3.978824 -1.0512297 -12.4774685 -12.433396 -3.8268542 1.4904212 -12.16649 2.0629768 -1.3327476 -8.528055 1.0990583 3.8477752 -9.612917 -9.406003 7.1836553 5.2151995 -4.4338365 0.9577788 -1.5067441 7.7910633 0.42824602 -8.042055 3.4390998 2.0644956 -8.542114 -4.588514 -2.9210727 -1.1379132 -8.962903 -3.446243 -3.466455 3.9166865 7.5928984 -3.4523883 2.7084918 -7.8032393 1.5764912 19.605211 14.718742 -0.88339937 -2.6967287 1.6237997 -2.6466837 -0.88422483 -21.15022 -5.337697 -5.0208883 10.043927 4.3937564 -9.930262 -6.2830863 -5.096866 14.565065 5.991413 13.070204 -3.2042751 24.843704 -0.29313436 -2.2975845 -26.439255 1.9493946 -4.528512 6.172148 13.728298	Wilforidine is a dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C36H45NO18 originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and a human xenobiotic metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrocyclic lactone, an organic heteropentacyclic compound and a pyridine alkaloid.
643497	0.55004275 3.9506538 -2.414762 -3.2421174 1.2846478 -4.8862348 -7.053091 3.275571 -3.252046 3.0139127 7.8419857 -7.998589 -0.8153199 6.125754 2.1226208 -3.2662084 4.226543 0.38123608 -7.959166 6.164403 -5.483022 -1.0901186 -2.8621478 -7.2551804 -0.9464493 -0.18569802 1.2875229 7.662711 -4.508078 -3.7504976 1.037467 -1.6901044 0.91035324 7.6579447 1.5230992 3.548378 0.7423422 4.4687133 -0.37634984 0.13184856 -3.2594144 1.1409392 2.1321342 -0.7110202 -2.5593324 -1.9400859 5.7883964 -4.4369397 -1.6917272 4.396689 5.412062 0.62762994 3.120965 3.7951312 -1.9674443 1.426548 -2.0808668 -1.554276 -4.714884 -2.676336 1.8394748 -2.4779336 -0.9382769 3.8542066 -2.141265 -0.061104238 1.3075913 1.5748783 0.40411428 2.9051673 0.9976511 -1.1436756 -2.3717728 0.23488885 -1.7575594 -2.731689 -4.4318786 7.982033 8.415152 8.367588 -1.7123209 -5.121721 -1.660907 5.423013 1.9479069 -4.1196694 -2.5239213 -0.32400927 10.980286 -3.5449572 -1.5616757 -2.2000234 -1.9426684 2.8022518 -1.4941591 3.4043427 2.5018182 -3.1722195 -3.5102587 3.044963 -1.577136 -3.1726122 -7.284493 0.45043358 2.863897 1.4362496 -1.002463 -5.675548 -0.5823087 5.6886306 -5.9114614 -0.80612236 -2.3359227 -1.1446904 6.865063 -2.5215101 2.2631078 2.9855442 1.000493 7.765022 3.3305807 -1.3419197 -4.63454 -1.895693 6.4544554 -6.4238005 9.316805 3.744279 0.013602555 4.8688607 6.0212865 -0.53890055 -8.3196745 7.1539607 6.499305 1.4367939 2.257496 -1.7593532 5.0314445 6.2741323 -2.489728 -2.0310912 -0.5473591 2.1485035 7.476437 -4.7909856 -5.161789 7.360012 -3.7526662 1.4142135 5.1483765 -2.4026499 -4.2345953 0.43096104 -1.6115022 0.33418012 4.982299 1.1038347 4.198514 -4.322493 -5.7409596 -2.7210093 -8.173881 -0.7458883 4.221426 -6.258826 9.640774 5.1864443 -5.802028 -3.0034933 0.89440006 0.02027145 6.2129436 -1.0849439 1.5019711 -0.2695253 4.0575128 5.666651 -5.3674164 -1.2669656 4.771304 2.2767031 -3.8257415 0.25567037 4.6174674 0.94777477 -2.1438253 2.4664521 0.4091743 2.884542 5.70476 0.66038024 2.476942 -0.75286514 -4.126364 -0.98416525 1.9518218 -0.7015854 1.3262961 0.30615547 0.7819541 -6.703054 2.2513492 5.1918225 0.8774925 2.9334793 1.5622195 0.24186562 3.4004903 6.2869864 -2.051971 2.5682454 1.2433456 1.0914265 5.37459 1.446092 -1.4861406 -1.6228623 -3.2618864 -0.69620293 3.3246458 -4.9524636 -7.4498134 -1.2032022 -5.2824674 -2.3415926 2.7313075 -1.6425247 -0.16932297 -0.3657489 -0.96367097 6.0818443 -1.1275218 -1.1650786 0.14155161 3.820719 0.77853364 1.5086693 -0.4112633 -0.6014422 0.82859945 -4.040765 -3.354894 0.44317073 -2.8642733 -1.9387411 6.4094667 0.054629166 -4.6336665 1.4066811 4.043921 4.469279 6.546893 0.22247761 -6.3823137 0.38475195 2.826009 -4.963547 1.1056038 -6.1234665 -0.5351978 -3.5815809 -3.6178772 2.4860432 -3.476984 -2.8391218 -1.3363452 2.5891912 3.6594198 4.6303935 1.5425861 -2.9334447 1.4713045 7.287035 9.506674 -5.75652 -0.02483432 0.65353364 0.33301744 -1.7063413 -8.180577 -4.7720766 -4.46621 5.0990133 6.605458 -4.6731544 3.5303712 -1.1369877 4.6873364 -0.86510444 5.7887597 -2.425631 8.18408 -3.166971 1.5733596 -6.655087 0.55724174 0.11912344 1.8228912 5.756968	(R)-(+)-sulpiride is an optically active form of sulpiride having (R)-configuration. The active enantiomer of the racemic drug sulpiride. It is an enantiomer of a (S)-(-)-sulpiride.
442399	3.244658 4.246866 -3.6138043 -2.5418687 -4.3447423 -1.453023 -4.1702313 -0.42414743 0.7730824 6.418808 3.3703918 -2.465345 0.04721251 8.985934 1.8462546 0.60944986 7.9534254 -1.6387115 -5.053607 3.3758914 -2.4444208 -6.5084896 -7.0847845 -0.7330826 -4.3651514 -0.3643164 0.38317758 9.032578 -0.01976332 -3.3921235 0.32203385 0.7612833 -1.1671276 2.8455327 5.819318 0.1660198 -0.5378338 3.6874707 -2.3819091 -0.41144878 -1.6644124 2.5755413 7.420178 -1.5224725 0.76648587 -2.3825724 1.1688386 -2.935407 -1.6992236 2.7875805 4.984868 -4.061329 2.526294 0.5157988 2.0009806 3.9836223 -0.1319125 2.8799796 -1.1520332 0.3928644 3.4269068 -1.6688613 -3.0504813 5.9962316 -1.7446742 0.017769456 0.35934827 2.247128 1.5690291 -1.0502217 -0.24962689 2.2262526 -4.5156713 -0.9812099 2.2919178 -2.8542557 -3.31945 5.346527 4.3266582 3.4840624 -3.8364956 -0.9651824 0.83169013 5.037795 1.3204511 -3.6727252 2.7117345 -3.882959 8.254498 -3.289853 0.10331875 0.93443894 -1.1489592 2.4309826 -3.6519592 3.090913 -0.09252818 -0.11301866 -2.148724 -1.5457579 1.5470437 -7.1215696 -6.3585286 -0.85657454 3.379138 2.1661427 -4.0883493 -5.799786 -2.0717807 5.170386 -4.448311 0.7893933 0.65306526 0.11799669 3.9164584 -4.142698 0.21876276 -0.79829794 3.3099527 3.9130635 0.7496674 1.6086484 -0.7632357 -1.7242376 4.3956766 -6.7160363 5.7318225 1.7272732 -2.033551 4.9913635 2.8009868 1.3947259 -8.124529 1.8996842 6.8868265 1.8998666 2.3711133 2.4820359 6.1073165 6.079913 -3.4901464 -0.6401294 -1.6775037 3.6033025 0.020877302 -4.929358 -2.9333608 2.2258663 -3.959443 0.58910406 -3.3945768 -0.6161959 -5.5687003 2.5973737 3.3935585 -2.682758 2.9383056 3.6634424 2.4612918 -2.811141 -3.0554187 2.1855903 -3.4979842 -2.6903687 -4.9065895 -1.5158558 3.6474051 2.224736 -4.057179 -1.304557 -0.867137 1.9483658 0.92669845 1.0156314 -1.2621965 -2.9701364 0.6537335 4.896907 -0.34936106 2.2177298 0.38661438 2.9867902 -4.4363127 -1.0157669 2.5393748 -1.3690219 -5.9593 2.6067517 0.79232526 1.1028633 4.6242356 3.7334795 3.0557399 -3.1509228 0.43158478 -0.1420426 4.258744 -1.1639206 1.5601958 2.1453671 0.7035128 -1.3633823 2.0797102 3.7994773 0.84396803 2.5626652 2.1349819 -1.537868 2.140886 3.7396724 0.5854121 1.7665046 -1.2051098 -2.6058023 1.9675641 0.89041543 -0.29910034 -2.4432786 -0.66544765 0.87035215 2.3473299 -0.8700013 -1.6363343 0.6283861 -2.5283623 -2.8945043 0.34887797 0.9449563 -0.0025893748 0.9135493 -0.34257036 1.1833192 4.2314916 -4.6258206 2.2311437 3.1216264 -0.1511611 -0.5110892 -0.54166347 -5.7261744 -1.651573 -0.03791356 -3.0539143 0.22746459 -4.191074 -2.2933745 1.0004935 2.5899704 -1.2831783 -3.141967 1.6594495 1.3706264 -0.4853585 1.522858 0.1726851 2.3157632 3.597359 -1.8978505 2.0652075 -0.44 -4.4572906 -0.15337178 -4.365736 -0.81021583 -5.580645 -0.78518647 1.2815024 -0.624713 1.5853119 -0.41662 -1.9845941 0.1370944 -1.7366455 4.7256827 2.4983315 -4.588017 -1.147362 0.9923543 -1.1787837 -3.6931589 -8.707416 -2.068819 -2.2737787 2.0086608 -0.39600503 -5.520862 -5.129821 -0.32237267 4.6645546 1.9205312 0.5066325 -1.0123732 6.6147084 1.8500972 -2.8288124 -6.641791 2.419936 -1.1907995 -0.5251919 3.9325643	Solavetivone is a cyclic ketone derived from spiro[4.5]dec-6-en-8-one by substitution of hydrogens by methyl groups at positions 6 and 10, and by an isopropenyl group at position 2 (the (2R,5S,10R)-diastereoisomer). It has a role as a phytoalexin and a plant metabolite. It is a spiro compound, a sesquiterpenoid and a cyclic ketone.
222528	6.72833 5.804547 -1.5998232 -4.08436 -4.380558 -7.9221416 -4.3096905 0.6273114 2.0464017 8.676813 5.7148695 -7.9140186 -2.6026828 9.507525 1.1945555 0.960687 10.870024 -3.4828107 -11.050076 6.8729987 -7.7452374 -9.546852 -8.306871 -3.073278 -10.000453 3.581838 2.9169688 15.998102 -0.9093781 -7.2830334 0.9231438 2.6573024 -1.2961581 8.13608 12.415767 -0.18067807 -2.5410051 5.933153 -5.371978 1.3555903 -7.1815367 1.2927729 9.762216 -0.42126507 -3.9686918 -2.4073799 3.0677316 -0.18859446 -1.9705048 7.5516124 5.7027655 -3.957995 6.5250463 -1.202387 4.4154754 5.984036 0.59413093 6.967806 -1.5254987 -1.1602728 7.206779 -9.106339 -1.5357128 12.477983 -5.101299 -3.0185018 3.3921378 5.7168 2.969203 -5.4129634 -5.222327 4.4383264 -7.4041286 0.7436371 3.6885984 -6.6598554 -4.613764 8.591485 3.6614363 4.0398145 -4.2948627 -2.4693537 -1.7287405 8.949919 2.948844 -8.831414 5.843488 -3.5793521 12.691862 -5.487402 5.05229 -1.4147754 -2.6613245 2.50497 -3.2292702 5.0779223 -0.7036111 0.8558681 -4.1757984 -2.5503078 2.2550614 -7.8537908 -10.440746 0.045230977 7.0164824 5.298785 -9.613581 -6.328503 -6.659755 9.442625 -9.65805 2.6276577 6.5303206 -0.546004 7.1945224 -7.4966836 -0.4721973 1.2542297 6.763206 8.694679 4.2959156 3.3755655 -5.515591 -2.2282863 6.660222 -11.867986 11.17977 5.621458 -7.1988764 8.208574 4.6747437 2.374637 -10.278175 3.179939 9.329909 1.1506962 6.808887 4.042267 10.516418 7.485798 -7.1885695 1.3525784 1.5179749 4.9941225 2.6305964 -5.1520762 -7.879161 7.4025946 -6.615588 1.2474147 -2.3127654 -2.066201 -7.972725 2.535218 4.6285768 -2.454351 8.216524 5.9075537 8.693151 -3.5792782 -10.623059 1.0154291 -7.148913 -5.01831 -11.87877 -3.5527616 11.828337 3.3151624 -6.649516 -2.7998383 -1.2945981 4.633134 2.0488737 2.355979 -3.7038534 -3.0374372 2.746727 11.285163 -3.603863 0.9780096 -2.1810794 5.768972 -7.5836744 1.506254 6.198691 1.1798967 -0.71710134 -2.5355854 4.3130183 5.164018 8.675854 8.358193 4.8649945 -7.3106394 2.4707003 3.9646401 6.667515 2.1448648 3.627437 4.2507215 3.6796677 2.3497024 6.4753237 8.3318615 5.158331 4.3810363 3.4801624 -0.31364536 2.549726 7.0129113 1.097187 -1.4639819 -6.845731 -6.79656 1.853597 3.6898787 0.36267927 -4.609899 -0.10688892 -1.014992 3.7864835 -6.422993 -4.308894 2.519065 -0.4921756 -7.57675 -6.401316 2.1729157 -1.2627605 7.1552973 0.6073853 -1.6048309 2.7109573 0.5247649 1.7917248 3.780637 6.2549887 1.3697287 -1.5088102 -8.03907 -6.7370334 -1.4471087 -4.063828 2.7296371 -4.3507433 -1.2036823 -1.6969877 3.9354115 -3.224632 -6.2771645 4.882039 0.67123026 -3.8292544 4.4480457 0.6108841 8.759794 6.629445 -5.034074 -1.2980082 3.3041089 -5.929715 0.52539265 -4.0453014 0.74401134 -4.227416 -3.1390092 2.482839 -3.7914188 6.335495 -1.9347818 -3.1445224 -2.0594952 -2.6262076 4.970323 9.999082 0.73858243 -1.9613967 -3.9297066 -2.500124 -6.908856 -8.196229 -3.486578 2.9316623 0.014673069 1.2579129 -9.181641 -12.404449 -3.2874107 11.012949 3.758424 3.132102 -3.417963 14.598733 -0.88228583 -4.4363103 -13.407044 1.982057 -2.9680436 3.873658 5.8279214	Deoxycholic acid is a bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively. It has a role as a human blood serum metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a deoxycholate.
3084313	1.8877082 7.721049 -5.1558175 -3.7861753 -5.58292 -10.582715 -10.486166 0.5370415 -1.5502205 5.360283 6.5932703 -9.401206 -0.62522477 12.233336 0.42293036 -0.28383246 11.375811 1.5102047 -11.591085 9.428397 -7.8304577 -4.246061 -11.651125 -6.68701 -6.154699 -2.393465 2.1944323 17.301075 -5.663653 -7.4727616 2.0396426 -3.9603581 -0.5726856 9.332951 11.331129 0.6827439 0.79139376 4.4557776 -6.9422727 0.25167862 -3.6573079 2.3748994 8.4476595 -1.7119457 -3.567771 -6.3401566 6.4383845 -2.601949 0.794153 4.277469 9.411921 -4.455556 4.5401344 1.248092 -3.6111197 1.8777453 -2.6775403 0.46167788 -7.307177 -3.7589808 2.4459898 -3.8298736 -3.278244 14.02487 -5.3106728 -0.66524756 0.8811958 6.767499 -0.3660131 0.9554113 -5.463801 7.5953145 -6.614467 -3.328494 2.170327 -4.579195 -8.606062 13.241794 10.161694 14.464207 -2.5997305 -0.87761754 -0.46419346 15.287348 0.27033082 -9.993221 7.086421 -6.4089646 19.87654 -10.454335 -0.99041164 -1.218662 -4.663864 3.6686792 -8.323042 10.795342 -4.9637055 3.319343 -8.701216 0.52446055 -0.8930147 -10.370546 -13.44701 0.16275784 11.61423 1.9911307 -2.4900846 -10.347466 -9.726761 11.611522 -2.806092 -6.732451 -2.3790936 -3.1873977 16.18064 -11.028615 2.8234112 5.7020454 8.531234 11.47782 -0.0741699 0.802573 -8.010775 3.859087 12.821557 -14.797387 17.554855 8.514337 -0.2208351 8.880612 11.011209 0.24682495 -18.216558 9.790204 16.980572 1.9597127 5.437378 1.3807486 8.656581 13.708368 -5.0457296 -2.8782094 -0.064901784 5.7193365 9.1353855 -5.457842 -8.549065 9.188293 -8.117245 1.3375258 2.0722978 -2.1160166 -16.020395 2.3310165 0.87306124 -6.4723306 7.351138 3.5936673 6.2252207 -9.592277 -10.179857 0.78088987 -14.31965 -7.6114793 -4.672357 -9.981031 18.805819 8.475205 -9.202684 -7.2575307 -7.086519 3.7084105 8.700098 -0.64366 -2.216327 -6.2345505 1.267414 13.557357 -9.00902 0.33712664 5.96042 2.7744806 -7.4134803 -0.6278472 8.716473 -5.8867254 -5.870561 7.1553206 -1.4743841 6.620973 13.587185 2.2078447 2.1523786 -5.078077 -2.737914 2.5885289 7.8976583 -0.38327533 2.3900826 5.7308702 9.093877 -8.96327 3.9136896 6.0898433 3.960425 6.219787 7.7226725 -3.59962 4.5332355 7.736591 4.0631804 0.8283272 -0.24615528 -0.39399606 6.800554 5.515366 0.14536077 -2.4674923 -7.771731 -0.8785892 7.2160916 -13.477133 -4.8557673 -5.782724 -11.672595 -5.480571 -0.8123464 -4.5932126 -2.1449757 2.697957 2.04956 2.5837383 3.1582725 -0.042307556 2.9901352 2.8543584 0.838007 1.8646586 -1.2144556 -4.7270393 -2.8305285 -9.151564 -8.063849 0.16844141 -4.221716 -4.7944875 2.0035753 3.951682 -7.53794 -2.6170444 10.87325 8.072413 2.1414247 0.71519583 -6.2009134 3.81932 6.503996 -9.690734 2.1080055 -2.5177138 -4.658068 -1.653973 -10.8892145 0.5336362 -11.145515 -2.6845617 0.47822368 0.9751134 7.62171 3.923161 3.0334759 -9.138886 -4.442535 13.631624 15.180597 -7.523315 3.5809808 2.335265 -7.9489784 -9.572771 -16.659908 -6.0707436 -9.262621 8.340827 5.2861505 -10.343134 -6.5139627 1.2371196 10.962473 2.1631548 4.839321 -1.8349557 20.023094 -5.120753 -3.2513065 -14.160276 1.8630935 -2.587739 2.079802 8.824729	Dihydro-beta-ergocryptine is beta-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. It derives from a beta-ergocryptine. It derives from a hydride of an ergotaman.
129320266	0.41766977 0.751977 1.7915891 -3.7816665 -1.2321014 -4.4244647 -0.41184908 1.6107635 -1.9079443 1.5943265 3.815636 -4.7425823 -0.5167624 -1.5233883 -1.9531515 -1.888905 -4.0631957 0.124353446 -1.5026995 0.4666097 -5.7354507 -3.29222 -3.7493694 -3.8314595 -0.58939666 2.681904 1.5646949 1.6411939 -0.54364145 -2.6335735 -0.22570984 -4.263492 -1.0324287 2.4573488 3.2991097 1.3944694 -0.7600966 1.4726273 0.34110433 3.6201532 -1.4035519 -4.758727 -0.8920002 -0.3894429 -2.6315022 1.5700535 0.56289923 1.0613602 -1.7225791 2.991576 4.716901 -0.33532786 1.8665214 1.6103916 1.7605722 -1.1658593 2.4566066 -0.91929626 -1.4387101 0.16131955 -0.13942784 -2.11704 1.7061296 2.6695178 -1.5497664 1.8713683 1.4348826 -0.4828359 0.9308595 -0.5244124 0.06569535 2.062047 -2.4420924 -0.9015168 -2.8332634 0.13085485 -2.303477 0.37600663 -0.447356 3.4866555 -2.4073606 -1.5769734 -0.23689401 1.8452549 1.4712614 -2.8436446 2.2767608 2.8021393 0.66032696 2.5010226 -0.40889144 1.0488245 -0.66442704 -0.17439835 -2.8017933 1.9842548 -0.42124766 0.41565847 -1.6530086 -0.1108991 1.1973748 1.1608393 -1.9162091 -1.8240442 -1.1942899 -0.844079 -0.5788323 -0.7565138 -0.6763382 1.5933067 -1.653319 -2.551929 -2.34724 1.2288412 2.504026 -0.97655725 1.1162043 0.3869074 3.1039414 1.6877772 3.4313524 0.18191066 -2.9233022 -0.51572514 -0.4632981 -2.9135416 3.6679502 4.827007 -0.31523654 -1.1848003 4.3319607 -0.32084116 -2.6874352 0.736452 0.5020287 0.09510353 0.54687786 -0.53355783 5.256795 -1.8904012 -1.1925234 -0.6461593 1.9727912 4.3743544 3.3790848 -3.3163397 1.3238513 2.130143 -0.9651961 0.9325787 -0.5518517 1.4268626 -4.5874124 -0.46780598 1.7427896 -0.40754104 2.7074244 1.8120843 1.3875076 0.6874512 -2.7709172 1.7508848 -0.11039305 -3.71637 0.55187565 -3.7627082 2.4107156 0.99455684 -3.2715225 2.5609808 -0.34760082 3.3595426 -0.3930475 -1.2244544 0.50822943 -1.9778494 4.1897473 2.2380583 -2.2504816 -6.5448866 3.7077339 1.2420131 -1.7237264 0.6736584 1.438458 -0.34277713 -2.2206044 1.0858644 2.335033 3.7193198 2.8777478 6.0934496 -1.241292 -1.9530854 -3.7119436 0.87575996 -0.45710257 1.5823143 1.7235019 0.63332367 -3.0202122 0.8914687 0.9868061 1.9670353 -0.059466384 -0.8660644 1.7171048 0.25864375 1.4955289 1.9872527 -0.6542008 -0.9611313 -1.2489455 -0.59960735 0.087914675 0.4897156 -2.4585216 -0.20842917 1.7280803 0.036439966 0.3409996 2.0742784 -0.9288882 0.4911942 -5.069775 -0.5647296 -1.5398026 -0.39017513 -3.3535333 3.8538601 -0.7114463 2.8655376 -2.4802003 -1.5771457 3.8939974 -1.4032218 2.5684578 -0.49161732 0.61715925 1.2368621 1.7437109 0.8584346 -0.4965921 -1.3316703 1.3066378 -1.7040265 -2.3785777 1.5276778 -3.7723947 1.8035688 2.787165 1.330028 0.5355019 2.8100092 -0.53760785 0.007912502 2.2411735 -4.4793577 2.1980166 0.42225197 1.0699561 -0.94294804 0.9354521 -0.526635 1.753241 2.272628 2.4103737 0.43799052 4.887328 -0.49551296 -1.4810526 -0.1293472 1.217583 2.0428867 4.4019113 -0.93610275 1.933242 0.53227276 -1.9536967 -2.3204765 -1.9094131 -0.10890818 -3.1374292 -0.16093908 4.0572166 0.08706047 -1.5889751 0.7796544 2.404576 0.21956444 5.3890824 1.9538502 1.8941057 -3.381518 -1.07827 -4.0477223 -0.88837516 0.10050796 2.9174185 1.1988313	(2R,5S)-2,5-diammoniohexanoate is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (2R,5S)-2,5-diaminohexanoic acid; major species at pH 7.3. It is a conjugate acid of a (2R,5S)-2,5-diaminohexanoic acid.
6449839	4.409175 10.7252035 -0.045676082 -6.567063 -3.2456937 -8.055767 -5.98892 5.009605 -9.173993 7.492914 9.804159 -7.1925306 4.4546704 4.2069063 2.4388993 -5.1654015 6.372485 5.2501082 -15.428005 4.83751 -3.7299867 -5.8176923 -2.3407724 -9.88888 -7.4984775 5.3750033 6.741441 12.964826 -6.24613 -7.244875 -1.2113017 -3.846514 -3.249123 6.3641543 14.349442 9.186551 0.40708852 6.3910637 -1.2359238 4.850735 1.5002931 -6.125751 -0.4188189 0.5152414 -8.915983 5.001831 -0.5479938 1.5523725 -3.673713 2.4256501 7.3830113 5.6663823 5.6293817 4.9923787 0.9441954 -4.1230316 -3.3159647 1.5985082 2.3769224 -5.455653 0.9752247 -8.221245 -0.05203645 9.410766 1.2473726 1.1826572 3.5678792 0.2797534 5.248568 -8.986136 7.107518 0.94730985 -6.465735 1.9080552 -2.5581903 2.5400257 -6.262996 7.219714 3.7706428 5.1228766 -5.8566985 -0.15575494 2.731592 9.614249 1.1818686 -3.334184 -2.899853 -0.9031259 10.075742 -5.17079 3.1263165 2.8132837 7.5309277 -1.3932018 -1.3516185 1.7987726 -1.7767566 -0.6927506 -1.3857313 2.3644838 5.2629194 0.5124665 -6.965079 -4.258674 -4.5656233 5.3571095 -4.2640376 3.272419 4.2955093 5.026608 -6.387512 -1.0581185 -11.756025 -4.9243965 -1.3934339 -0.5472033 -7.206363 7.7942524 5.037337 11.184512 11.356116 1.0943029 2.2804325 2.0868592 7.00352 -16.160713 9.349877 11.769579 -6.226871 6.078221 9.960974 -3.958581 -4.3325086 1.6109273 7.7900186 -7.4808455 1.598726 -0.037169605 13.563581 2.620126 -2.1766381 0.9929147 3.6906693 7.0744348 8.683326 -14.846962 -4.2392955 7.5379267 -7.468503 -2.198375 -1.2457833 -3.3451219 -10.804086 3.886816 0.88045865 -1.1535758 0.41760844 8.9967375 13.430798 -1.8829095 -10.8720665 8.744111 1.0572968 -5.475778 8.148785 0.24735452 4.299136 9.206297 -2.6093957 4.278862 -1.7065346 10.524333 -1.2141409 1.7788981 -3.7421358 2.8329577 12.931361 3.9713273 -6.370339 -7.128633 3.0202496 0.6702145 -9.6383095 -0.5545825 6.3078146 4.3045993 -5.6432257 -2.5315974 4.1490426 6.434173 4.4691277 11.926519 1.7974887 -4.6077065 4.0267363 6.7655053 7.484701 2.9114718 6.472185 1.6045605 0.4524351 2.1492515 1.6376003 -0.7761786 3.2106817 -4.138618 1.4121689 -5.2015758 6.1920557 -2.5387712 0.09273308 4.012156 6.885732 -8.282532 4.2221184 -4.90263 0.17697522 -5.9075694 6.9027557 -4.308727 -2.6755588 8.735346 -4.3367505 4.8324423 -13.767742 4.156117 -7.9709 1.4778414 -3.9842842 7.2775464 2.946189 2.034216 0.60549384 -3.4134257 3.8603897 -4.0747566 5.4861813 -4.9714065 -6.9236035 -9.371131 -5.0253353 -2.2134962 1.5899487 -5.6999493 2.1103966 5.853105 -5.0289907 -0.71180457 -5.227318 9.194051 8.200447 2.0398488 0.7250558 4.3139873 1.9550464 -6.7123837 10.449204 -2.2337835 -7.9052258 -3.7181187 4.7852607 -6.6443167 -3.633668 -4.4391336 1.3788949 4.640903 10.4531765 -2.5386403 7.95045 -2.7352326 -4.2153735 -2.1914537 -0.80357397 1.4472083 1.1694082 11.725968 -0.6346229 2.328819 5.9033523 -4.8105397 -9.272175 6.337535 -3.7440846 2.8225625 8.19045 4.489972 -0.50775146 -1.1047393 8.983998 7.8327966 5.592622 1.3342755 4.4645176 -2.0377839 0.09546622 -1.047035 1.1200984 2.3991761 4.361693 1.8368698	20-oxoleukotriene B4 is a leukotriene that is leukotriene B4 bearing an additional oxo substituent at position 20. It has a role as a metabolite. It is a leukotriene, a dihydroxy monocarboxylic acid, a hydroxyaldehyde, a polyunsaturated fatty acid, a long-chain fatty acid and an omega-oxo fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 20-oxoleukotriene B4(1-).
91848742	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442667 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.5693817 4.1598706 -0.91398644 4.832706 -6.645314 -19.856472 8.586226 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0.8487171 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.43328 2.3817832 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633098 4.9739304 -0.2863654 16.601707 4.9956794 -2.291647 7.808334 -0.5915653 11.877016 1.086219 -3.6905894 7.6389885 -2.7648544 -0.8725941 3.1252842 -5.8152423 0.50751036 4.383422 -4.437411 -0.54989594 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.454161 -12.579928 9.074044 -0.73656255 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844388 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.043358184 8.8116045 3.7954543 -0.40315825 2.1368506 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.6749847 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.32535 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997386 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.3643928 -2.460676 1.2909333 8.137972 8.710623 -1.921868 -0.29101917 -9.155352 1.3946896 -8.078786 -0.42089662 0.3279086 -3.907982 2.8614953 -6.4648128 2.2520626 -1.2114959 4.9758472 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600442 6.1438656 2.0800614 -1.5055801 -6.408725 -2.9119558 -4.565031 6.165231 -0.7567419 1.0560912 3.137231 -5.600255 -1.9175832 -2.312533 0.45931488 7.3982625 -2.7152824 -8.305139 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587898 8.599746 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511875 -1.9634633 -0.5530569 7.0604153 2.4884422 1.3616647 -5.3159018 -1.600214 -2.83245 2.7711592 2.6155043 -5.8709855 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.312571 4.0227675 -6.888741 -3.7220259 1.6996773 -0.09850146 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545533 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781816 0.26579568 7.218932 -6.6903243 -5.2253346 -4.1757736 9.667438 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Beta-L-Fucp-(1->2)-beta-D-Glcp is a glycosylglucose consisting of an beta-L-fucopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-glucose and a beta-L-fucose.
137399	-4.9849725 3.6934032 -2.6357207 -1.6630105 -0.6445841 -6.2996655 -7.905681 -0.9922098 0.23366465 0.021068245 10.257437 -10.299197 -0.25717646 17.607996 7.302252 -0.43115106 4.762881 1.3721774 -13.904699 7.7272387 -2.6065636 -3.3541567 1.447904 -5.178686 -2.1511497 -1.9578178 -3.4486132 10.661834 -2.226718 -3.2110898 2.916561 -0.09616424 5.2903166 5.49689 2.2274327 5.7322555 -0.4659896 1.8591877 2.573336 -3.4706824 1.3123641 4.859833 -3.0642047 -8.960795 4.283777 -8.056791 9.385911 -8.327602 4.1482263 4.172025 6.7677794 -4.0440674 4.359416 6.524056 -1.1393613 1.8518801 -4.5694385 -5.392939 -6.274955 -3.511751 -4.247407 -0.7344997 -5.42271 4.743094 -1.7317543 -4.156329 1.1406621 1.8980819 -0.98023874 7.27486 1.5604268 -0.4166675 -1.3471708 0.6703501 -2.4824233 -2.4807742 -9.618401 13.17168 9.761201 12.222833 -1.2239804 -5.2968693 0.25767994 0.41806576 0.48572922 0.16531357 -2.723093 -6.370909 12.678857 -3.8000548 -5.0365314 -5.8754954 1.6960696 -0.025004908 3.6876802 3.3831012 3.014977 0.74943745 -1.2421749 -0.29059827 -1.9795911 -9.018337 -7.4337173 -3.6972017 4.2486844 3.7085276 1.177605 -9.525729 1.8850956 2.9272668 -4.0542793 -4.1634088 -7.1583443 -2.2134202 8.817473 -2.9669013 2.490501 0.09955345 3.6442215 4.2800646 5.935341 -0.539013 -5.305463 0.137168 10.766558 -9.08222 9.56269 3.9158964 -5.676566 3.0812109 5.0123425 1.7682585 -10.786095 2.8988488 11.946477 5.6319804 -1.3640668 -2.6037345 2.8715985 10.064418 -5.6247272 -1.512437 -5.8296547 3.7950354 9.563222 -8.508822 -3.0054657 -0.11411065 -6.6895704 2.4194999 9.820206 -3.0946121 -16.638203 4.4734764 -2.588416 2.3215578 6.9605837 0.5831181 1.9330881 -9.978663 -4.962054 1.1627252 -4.538702 -2.0231683 10.830637 -5.8197527 11.146783 8.266968 -3.9366748 -3.4791596 2.6686642 0.23485005 5.9121666 -2.5045285 2.9320061 -4.2991557 3.8338063 1.8453829 -4.023328 1.6028116 6.0062976 -0.073925324 -5.448779 -5.0876513 4.857058 -4.3739634 -8.64753 6.4634323 -0.7824521 0.3733959 3.5512466 -2.336865 1.773145 -2.1465123 -5.3206916 -2.990991 2.0415578 -5.63315 -0.2872253 -1.3018728 3.969435 -7.2841325 2.6771436 3.1965072 0.9251037 2.9799364 -2.5445051 -2.133045 6.256111 2.362342 -3.3346076 8.277733 1.6763468 2.182525 5.1613073 3.0072546 -0.46798456 7.261395 -0.85202134 -1.5720173 4.3493085 -12.537253 -5.488433 -1.7857907 -7.857223 -2.1981106 10.981555 -4.150139 3.4917176 -6.11804 3.6590974 12.181074 1.5497513 -5.4517307 -0.8770282 1.2757704 -2.246235 -0.73362935 1.5903023 -1.6569668 -0.8801695 -7.0564275 -4.6709747 -1.5289408 1.6959441 -2.589128 7.0124674 -0.5377395 -2.8061445 -0.73468375 -0.561444 4.0671506 8.620198 -2.805669 -3.6851737 -1.2992766 1.9831705 -6.6804442 2.4087322 -6.952753 -2.1431475 -6.429564 -7.397149 6.490687 -5.704499 0.32785138 -2.8683279 1.4216781 -0.188766 5.0592675 3.849115 -4.21119 2.0657136 11.05978 13.360193 -3.1370435 7.050447 4.4415994 3.804978 -2.6045413 -12.049728 -9.182241 -10.233735 9.977999 7.3489017 -5.8220344 5.9798155 0.051736128 6.1483316 -1.4136559 1.1603367 2.448256 9.703804 -4.696641 2.7439659 -4.562197 -0.14062184 0.80276966 1.5132537 8.83743	Bianfugenine is an isoquinoline alkaloid that is dibenzo[de,h]quinolin-7-one carrying four methoxy substituents at positions 4, 5, 6 and 9. It has a role as a plant metabolite, a platelet aggregation inhibitor and an antineoplastic agent. It is an isoquinoline alkaloid, a polyether, an aromatic ether, a cyclic ketone, an aromatic ketone and an organic heterotetracyclic compound.
91825668	11.260439 22.444077 7.8193846 -11.975268 6.813518 -25.433945 -7.2143526 18.821877 0.3090132 16.854881 22.02869 -17.045952 1.082338 6.878043 5.6742663 -14.324476 6.6158633 3.731119 -36.572685 11.354533 -22.569422 -19.656166 -18.068546 -22.877687 -18.94678 11.450081 5.8786035 22.977705 -11.749653 -18.67145 -1.100462 -5.1115 0.82710946 18.205847 25.205336 12.00044 2.1510282 25.007906 -0.5846031 8.666226 -13.132025 -6.50381 -3.8864498 -8.844088 -21.96523 3.4302986 6.924552 0.97510004 -5.089087 8.691365 26.320148 2.036192 17.107277 13.704037 19.187347 -10.211937 2.2972443 -2.7617962 -7.772882 -14.232317 5.608567 -17.093115 7.755967 19.858643 1.2862641 -0.15142703 7.743328 0.3689984 8.389703 -2.4777558 2.5165424 5.159976 -22.126368 9.314099 -3.2609599 3.2545497 -19.416384 11.433031 7.716407 7.085572 -11.647472 -10.461507 -0.72111386 13.177283 3.2072692 -2.334489 12.338051 8.795701 22.48231 -12.354065 -1.661134 3.4527557 11.250171 1.3398415 -8.333698 -0.09905556 14.962294 -1.5101856 8.114226 7.650845 12.460192 10.636008 -13.57716 -1.5596459 -8.282584 1.444211 1.5841948 -1.5365294 11.210266 25.69187 -20.87724 -1.7658932 -17.848553 -4.7273316 14.713594 0.45409238 -5.757671 3.4070125 17.835789 19.021395 27.59863 -2.1708238 -24.096413 0.0067744143 15.393083 -33.95746 32.175297 22.318075 -2.1720974 25.29407 19.562057 -5.235244 -19.064608 20.029125 28.255438 -1.1766909 10.64999 0.6962698 33.451954 16.087694 -3.836134 -5.2184095 5.4139705 18.935793 32.03618 -31.657568 -7.5756574 32.003418 -27.02175 1.9332724 14.428618 0.82240367 -26.866426 3.4779985 -6.955376 5.2944374 18.365803 25.925491 31.21532 -10.80804 -20.038242 6.279771 -21.849337 -14.722276 15.301656 -10.951297 27.664097 18.87724 -20.514923 3.4449887 8.560476 17.908075 9.319487 -5.291545 -0.34791738 -5.8524055 30.99862 11.570861 -5.351119 -11.755368 3.0996583 1.0301236 -10.098373 -3.3905716 15.513336 3.3457549 -5.297492 -3.262118 5.8511066 4.7349114 14.981614 21.107426 1.1393534 -4.214005 -6.2119327 6.8262863 4.96417 0.009165577 1.2993511 0.20704184 -10.879768 -10.1525545 12.406668 17.624067 3.6537085 -0.8476851 3.4941564 -4.5719166 14.349002 11.977447 -0.7858684 3.9231923 4.566224 -2.8889337 1.0310359 7.7157383 -6.122277 4.262266 18.059895 -2.7038 -4.5906234 -2.3760161 -12.620405 9.458626 -27.09447 -7.9548945 -7.7437034 -1.2553723 -2.2333558 2.309526 -0.47626466 14.179877 -7.0018363 -9.351306 2.6991038 1.3530353 23.891022 -6.5054674 -4.6104007 -6.9288907 5.388745 -2.1067889 0.39396417 -9.309222 13.009275 3.1078484 3.6566212 -6.5611224 -5.920743 5.866619 17.818388 7.067717 5.830953 0.9640621 -0.91329145 5.0233703 10.0836735 -22.07433 -10.368846 -8.305133 1.2296402 -11.976373 -4.3301125 -6.1732044 9.628345 -2.8492553 8.222153 0.10833585 15.209494 -7.6044793 -3.9340622 3.5546649 14.948591 0.9968728 20.58063 12.792526 -2.1442103 -13.19277 5.733369 0.011416569 -2.1943882 -5.0370793 -12.245782 -0.23036888 18.694221 -4.2334166 0.8217371 -9.032004 12.323938 0.71034634 21.28706 2.9778697 16.854168 -5.75456 6.630064 -18.356045 -0.27006495 10.253011 8.076478 10.2037735	(11E,13Z)-octadecadienoyl-CoA(4-) is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (11E,13Z)-octadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of an (11E,13Z)-octadecadienoyl-CoA.
439649	-0.8753745 2.1446695 -1.4853916 -2.0639887 -0.91313285 -3.618441 -0.26555857 1.5282341 -1.7005129 0.68512595 1.489366 -3.2189505 0.5800737 -2.5778039 -1.1635256 -2.3546 -0.37135464 -1.2050962 -4.602834 2.296283 -1.9749497 -2.509617 -0.9434306 -2.4108353 -0.73934126 0.53987783 0.8226822 0.5012442 -1.0702411 -3.3183863 -0.27308178 -1.1254561 1.2491026 3.374993 1.3976724 1.2352046 -1.6130481 1.3649052 1.7728842 3.1624563 -2.071798 0.96905875 -0.878898 -0.5632727 -3.7541373 0.2382812 -0.6542334 0.93702614 -1.985989 1.8826606 1.8922808 0.92400813 -0.1590449 1.6530596 1.5991118 0.8449765 0.7867335 -0.07793695 -0.57341087 -1.9297051 0.401973 -0.9627158 2.5328317 1.606748 -3.5666819 2.8535297 2.6203604 2.0505214 -0.8422195 1.1058623 1.4587657 2.616724 -3.6789863 -0.95977825 -1.9442279 -0.71681947 -1.6666659 -0.28110135 0.30316034 3.8171897 -3.0806458 -2.5475225 -1.7588907 3.0224009 2.1299763 -2.1292956 -1.4254425 1.4235765 1.2569582 0.71055824 -1.2391133 -0.042947732 -1.3589023 2.784022 -0.78707457 0.47081104 0.79080933 -1.390147 -2.0788794 -0.04380574 2.2433448 0.22598155 -1.4688861 -1.4889206 0.5800983 -2.0771015 -0.41601565 -0.0046064407 -0.96423554 0.9650977 -1.0249542 -1.43431 -2.164267 0.7320732 1.1692561 -0.827524 1.8750875 1.6523609 0.87683034 2.2871168 -0.30506712 -0.81494725 -2.2897646 -0.4107781 0.05081821 -1.5956743 3.89597 3.4447064 -0.33415797 0.012283668 3.5427985 0.41875494 -2.2694561 2.9022126 2.3719084 -0.7505956 -1.2443001 -0.14721829 5.1254373 0.10732298 0.54443944 -1.1202517 0.59869516 1.7951279 4.3044357 -3.209564 -2.0912614 3.0249949 -2.0720568 0.15793738 1.3553761 -0.47450507 -1.5349519 0.6440451 0.070719905 0.8606215 3.4310117 0.8307158 1.6970388 -1.5580726 -3.1075816 -0.73884547 -0.87928426 -1.3678403 0.63137734 -3.4909945 5.4291224 1.9533818 -1.8685981 -0.68901956 -1.5637227 1.2858132 1.97456 0.42448843 0.70282817 -1.2048995 4.3202605 3.0175922 -2.5877476 -3.9276915 1.8180976 -1.6868186 -2.728503 0.684789 2.0033164 1.613933 -1.6808153 -0.53480387 2.1634429 1.3548589 3.969106 2.214326 1.8037286 -1.6337878 -1.6065947 1.1530142 2.207165 1.1781621 1.4010862 -1.1849077 -2.8570871 -1.5157897 0.62901974 1.7095789 -0.652351 -0.8662323 1.9206785 1.2031186 1.5396962 1.8064308 0.8711035 0.8755804 0.02070105 -0.32551634 2.7327027 1.2789785 -2.6381416 -0.022552613 2.3263588 1.1186998 0.32335413 0.24483202 -2.299106 1.860507 -3.971284 0.731778 -1.9988956 -0.09981835 -2.7611709 2.0314662 -0.3896436 1.9833142 -3.279517 -0.32192117 0.42512065 1.7027421 1.9415635 -0.4142676 -0.28698176 -0.35660815 1.4042294 0.6338506 -0.67046565 0.47120094 -0.37954834 -2.7489026 0.0029114261 -0.51167417 -1.4720582 0.468517 3.3219616 0.60225964 -0.6566006 2.2927508 -0.7258204 1.7431552 2.2370915 -2.1463594 1.1349664 -0.5376397 0.025754064 -2.403277 -0.5150151 -0.10105653 0.91544414 -0.11288575 1.8523887 2.008241 2.3335638 -1.3437324 -2.1181853 0.68343884 1.8011513 1.6326959 1.7373968 -1.123083 -0.17620188 0.052832782 -0.8312251 -0.7228756 -1.6881499 -1.3794867 0.791495 0.030132987 2.4379132 -1.5619537 0.5088591 0.8530837 0.6740182 -1.3888575 4.2761984 -2.7396173 1.3223742 -1.6068478 -0.33370656 -2.5073378 0.9921582 0.40197375 1.7142148 1.3896734	2-ureidoglycine is allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen. It is a member of ureas and a non-proteinogenic alpha-amino acid. It is a tautomer of a 2-ureidoglycine zwitterion.
65463	0.3868614 8.666431 -3.2318246 -5.3690877 0.68683374 -5.1151223 -14.244206 4.505818 -10.785002 4.027885 9.324069 -7.5918508 0.11567121 12.619222 2.5092947 -0.91779274 8.210825 3.3050125 -10.41793 5.46881 -8.698261 2.3015199 -2.6086125 -12.449028 -0.2243087 -2.4044273 -1.3089045 14.625251 -5.9697328 -5.03827 -1.024916 -1.3890853 4.5856347 6.1975374 -0.6590654 5.4119143 8.213247 2.1184266 -3.7936087 -0.95692635 -6.298745 0.32325467 6.719712 -4.692259 -4.6959796 -3.5724838 13.67268 -9.790846 -1.9497693 1.8843414 8.396197 2.0303996 4.5723276 -1.5528693 -5.839329 2.578157 -4.293318 -6.1246095 -7.7742043 -0.5830645 1.3757799 -1.5710167 0.36808607 7.4363923 -0.17530774 2.6964564 -2.4582372 -0.7607651 -1.2390573 4.3761363 -2.0731812 6.3115544 -2.1607754 2.3603616 -1.0925311 -0.104515344 -0.9392874 10.087295 10.4641695 10.012737 0.799018 -4.4314885 3.1741445 1.8926518 -1.4347588 -6.6593213 4.948149 -1.3480724 15.103786 -3.3784695 -2.0295014 -12.180763 -1.4854013 3.2424426 -1.2565538 7.0052004 -5.6469707 2.0800264 -10.314025 3.3514626 -2.688768 -4.851181 -5.995927 -3.998919 4.254564 2.954353 -2.0815125 -3.379585 1.8793118 5.9265895 -4.272349 -9.622484 -8.124114 -5.1331916 9.873279 -6.4133444 4.2850456 2.3351655 0.37141955 6.992021 -2.1284144 -2.7888734 -6.4738727 0.2086312 8.741156 -9.198442 6.722927 10.617547 3.5241754 4.3251605 6.7468214 -1.838939 -14.088857 5.7441196 6.2466135 3.4393651 -4.5894575 -4.0935173 0.8259536 2.6680272 -5.964071 -0.5433295 5.3767247 5.1299996 13.885564 -9.922246 -4.67586 6.2224126 -9.84822 3.808639 11.162135 -10.141179 -12.216024 3.0159411 -3.2946534 0.088708475 1.6497482 1.0838723 1.4480984 -8.639518 1.0219078 -2.3199914 -11.092517 -5.707439 1.48896 -4.164661 17.37 6.996042 -2.521255 -6.4818487 -2.3046806 -2.3463867 8.922434 -2.0664096 6.2653985 -6.2369614 5.648386 -0.21000195 -12.878582 0.41319814 13.908145 -1.6445853 -5.7800574 -1.0764652 7.2939506 1.0706515 -7.926252 5.555446 -3.696591 1.598707 13.023793 -4.474634 0.70534194 -5.3658175 -6.3186884 -1.3442432 1.9815458 -2.8602438 -0.39100888 0.48287338 5.0637035 -13.237766 2.8136377 1.4060895 2.97328 4.19663 1.6521897 -4.4501863 8.242637 4.531035 1.4088855 8.737959 2.1839867 4.5143027 7.58891 1.980468 -3.16139 2.7613974 -2.690754 -1.5776749 9.2119875 -15.648605 -8.89875 -9.127604 -12.06919 -0.9303875 7.542083 -5.885055 1.8196052 -1.7859627 2.6245987 10.944013 4.1668353 -1.840898 -1.4993688 1.3115308 -3.9497418 2.7598364 2.3939023 -1.4484322 0.9374685 -8.470671 -5.2699094 -0.17813283 -4.369558 -2.831362 4.36081 2.3066397 -9.888597 4.18149 5.6318502 13.288099 10.60525 -1.9034977 -9.926154 -0.049812034 5.659213 -5.6751637 1.0446212 -9.409602 -3.3723586 1.047141 -8.847652 4.171455 -9.073949 -3.861288 -4.054295 0.16087407 3.202916 7.673932 2.2966363 -3.9629927 -1.4573582 10.2699375 17.595432 -10.6024065 -0.4793298 7.3021064 -5.7984004 -0.8925144 -15.170096 -10.838306 -11.374332 9.330166 4.431456 -2.1520913 4.6842976 -1.9452318 5.949114 -0.89499396 2.7418478 1.7538135 12.836407 -7.300135 2.35307 -7.8334374 0.9488641 4.2171464 -0.5388928 3.994085	Buclizine dihydrochloride is a hydrochloride salt that is obtained by reaction of buclizine with 2 equivalents of hydrogen chloride. It has a role as a central nervous system depressant, a local anaesthetic, a histamine antagonist, a cholinergic antagonist and an antiemetic. It contains a buclizine(2+).
135499520	-1.004591 7.355268 -0.019967448 -0.41009519 2.1948407 -11.361014 -3.6048603 4.481608 7.204657 2.620406 2.7933292 -8.917816 -3.8392296 10.439551 2.4625115 -2.0144966 2.6257522 -2.5783165 -16.847101 5.423439 -5.6533074 -6.7066665 -8.824268 -3.7401063 -5.5800905 0.17776123 -1.5640243 4.347312 1.0098472 -5.5654783 2.2057624 0.48393023 3.3634646 4.743267 10.038794 1.1615916 -0.8313889 4.7137938 2.8120055 -3.1041784 -3.5083764 0.8636269 -1.8208925 -1.4386597 -4.286027 -0.022734508 1.3694355 3.1827147 1.3809316 6.5073133 5.783284 -2.3876662 3.7850428 3.7338786 4.903621 -2.1825767 -0.867504 -1.527875 -3.6692796 -3.142889 -0.026599187 -1.9623744 2.8407507 1.7672135 -4.7841506 -0.23605224 1.0500392 4.355202 -1.1105692 -0.25549847 0.93455195 1.1421975 -6.1203256 -0.24414635 -1.6526372 -0.80227995 -6.421989 7.5414925 2.8207734 3.3015716 -2.6119142 -5.7338576 1.1085355 4.7672596 -0.13302214 0.12708192 6.1942515 2.640503 4.2045236 -5.786852 -1.8428676 -2.3242097 1.036106 -0.22308706 -1.8662632 -0.886218 2.535304 0.8546645 -1.4897356 -0.72074807 0.81957614 -0.4387078 -8.316513 0.7577856 6.276049 -0.29268566 3.6170735 1.7334292 0.70544875 4.923089 -5.0205264 -0.038279243 -0.58872104 -3.5642548 10.088106 -4.136088 0.34862214 1.5774965 8.112476 6.681372 7.333185 -0.90483254 -12.109902 -1.9794998 6.0091763 -7.1307898 12.613011 3.6017408 -3.144531 6.748426 2.5094514 1.6966821 -8.570788 7.8421316 14.857352 2.4480362 3.766973 -1.095089 9.778238 9.77037 -0.44577268 -3.1329045 4.0208235 6.0840592 11.834671 -2.07653 -4.6041374 10.691488 -9.770408 0.49036136 7.510723 1.1406395 -13.337008 0.5765003 -2.1548557 1.4440559 11.25894 5.1372933 7.6028056 -5.679916 -4.321102 -1.0251622 -9.720094 -3.5811944 3.0787978 -6.4773664 16.600029 4.643097 -2.848459 -1.6118143 1.539387 -0.54040337 7.5255303 -5.3720407 2.3074632 -1.0418115 4.9287286 1.669291 2.590973 3.01156 -2.8045843 -0.63842833 -1.2554024 -2.897461 6.2174406 -4.4847307 -0.62285954 -2.3303626 1.0964 -4.190716 9.356644 0.51539737 -0.62754387 0.20616317 -3.7332208 3.7554667 -1.4099805 -3.4265099 -0.4446824 -0.8740595 2.5622263 -4.2093124 4.0031915 6.602906 2.5835881 2.2163677 1.0764368 -5.000455 4.430417 4.012824 2.6921964 4.101587 -0.7925855 5.412875 0.8240179 6.5936737 2.2077029 4.024797 -0.5735978 -3.7054336 -0.7910228 -11.739229 -3.3354728 1.7036896 -5.2929096 -6.388628 -1.943224 -4.8268833 3.676166 -3.4807656 -1.554795 3.392313 0.37230334 0.7684201 -2.279536 0.5172907 6.631922 0.4101903 -0.8326064 -2.102512 0.66704905 -6.6338115 -4.510349 -0.570206 3.3355026 -0.034099367 2.4873905 -3.0773277 -1.0290961 -1.177091 5.281696 3.6687217 1.1868849 2.2071958 1.6047865 5.462373 -0.121469565 -10.1983385 -3.292269 -1.8076614 -3.6800244 -3.5301988 -1.8973782 3.6912742 -1.6848837 -1.493341 2.4556015 2.2586277 1.8950002 0.70907015 1.2731488 3.203495 2.017064 0.5478618 9.585792 3.168905 3.7165616 -3.0256777 0.73277074 1.0911676 0.34018433 -4.0467997 0.037619166 0.27056956 4.232523 -5.848782 -2.8584657 -3.2383342 4.242301 -1.862526 1.506293 -1.4659156 9.292427 -2.8174734 0.960312 -6.260946 -0.7771278 -0.13568965 0.053399883 1.7377667	9-beta-D-arabinofuranosylguanine is a purine nucleoside in which guanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It inhibits DNA synthesis and causes cell death. It has a role as an antineoplastic agent and a DNA synthesis inhibitor. It is a beta-D-arabinoside and a purine nucleoside.
6852393	6.633743 4.156787 -2.1083093 -0.69432616 -3.132885 -3.59342 -6.336236 -0.8593416 1.8514403 7.6074314 5.5385747 -3.7105606 -1.2402272 9.562796 2.2182732 1.3549984 9.909877 -0.6941343 -5.662681 5.2221985 -5.6427436 -6.949438 -7.8138957 0.1292694 -6.328847 2.0636246 0.08968948 12.209179 -0.3232932 -4.536732 1.2565045 1.7310237 -0.6711927 4.8907332 8.63309 -1.6089401 -0.47248316 3.8955486 -4.8210154 -1.0511999 -4.429517 2.74917 11.780255 -1.0236868 0.5059706 -3.226913 3.0571365 -3.0287356 -3.132859 3.5525122 5.5340195 -4.827187 4.632666 -1.8143353 0.3175637 7.037256 0.3618163 4.879325 -1.7980071 0.6981932 6.3135266 -4.904925 -4.0155897 8.243135 -2.8621294 -3.4976513 1.2821298 4.6716633 1.7382009 -2.5205064 -4.9855328 1.8673341 -2.8877194 -1.2434707 5.6082454 -5.0853496 -0.04326807 7.6011825 4.079464 3.7834594 -2.326474 -2.159967 -0.29998615 7.1668954 2.2561655 -7.204902 3.0668924 -4.769023 10.177163 -5.2897706 5.192749 -1.8218462 -3.5921605 1.9182768 -2.705543 4.771874 -2.727744 0.069413245 -4.4936776 -2.0573125 -0.5136026 -9.015526 -6.9537077 0.9416048 6.686203 3.881656 -5.842212 -8.044392 -5.6364937 6.67283 -7.3074594 1.7552576 5.2118406 0.22620812 7.068124 -4.7296124 0.3692336 -1.63554 4.699527 6.04532 2.154501 2.5033605 -3.0579405 -2.6975772 7.8336782 -8.649636 8.197678 2.5687842 -3.572966 8.163789 2.7713063 1.9170715 -7.7291675 1.3191661 7.474718 2.636116 5.439413 3.9816065 4.4543333 6.776171 -3.6073143 0.22854367 1.3138272 4.6189713 -1.1751348 -2.1675637 -4.876936 4.2150683 -2.8174052 0.45237097 -3.1409457 -2.3796875 -4.4686084 1.2350317 3.1461337 -2.324688 4.251213 2.5778973 3.6974735 -3.3709216 -4.9178386 1.1079482 -6.383178 -3.0372548 -9.379917 -2.3814619 6.0525546 1.6361958 -4.5182734 -3.2449937 -1.4251256 2.587841 1.0946844 0.76715463 -1.7353959 -1.9948905 -2.2530203 5.8216667 -1.1130733 4.4945884 -1.8442595 5.432197 -6.409783 -1.0373536 5.5264874 -0.59639955 -2.5140204 0.43773037 1.6102816 2.2052376 6.2094054 4.816952 4.0238633 -5.2349195 1.3133786 1.6393185 6.1665597 -0.29771432 1.5259529 3.1991782 4.1092677 -0.7942692 5.226455 6.210506 4.5687084 5.7107444 2.8121438 -1.0985479 1.1652311 4.952056 -0.5424305 -0.6028897 -3.6266923 -5.0350494 2.6833417 1.9861149 1.1012541 -4.32078 -2.7097604 0.30761963 5.798475 -6.685721 -2.8793023 -0.9580894 1.906207 -6.5928445 -1.993144 -0.43971056 0.4982913 4.197091 -0.93371445 -0.8464474 5.381141 -1.316316 1.2526577 3.763599 2.1973267 1.2634541 0.17418256 -7.8866506 -4.5672426 -3.0537753 -4.6486373 1.9329411 -6.1397004 -1.5938164 -0.0356206 5.226636 -1.84674 -5.4357014 1.8848293 1.7312976 -0.6897491 2.3539581 -0.18394178 6.5299907 5.6571755 -3.7619758 1.6513557 0.42934537 -6.336584 2.410795 -5.226583 0.038500607 -6.8652563 -5.508011 0.6488496 -3.4013817 4.1283154 0.26190016 -0.31149554 -0.81556624 -4.45313 6.6735845 6.069787 -3.237488 -1.0120543 -0.9769524 -3.191603 -6.415957 -8.618508 -4.2220764 -0.15969624 2.1340594 -0.033903353 -6.779275 -10.21101 -0.63146573 8.103129 3.9539113 1.2252458 -1.5470666 10.071 0.9443481 -3.3264353 -8.213073 2.6919136 -3.8726218 0.19136433 4.588526	5alpha-androst-16-en-3-one is an androstanoid that is 5alpha-androst-16-ene substituted by an oxo group at position 3. It is a steroid pheromone found in high concentrations in the saliva of male pigs,. It has a role as a pheromone and a mammalian metabolite. It is a 3-oxo steroid and an androstanoid. It derives from a hydride of a 5alpha-androst-16-ene.
3676	2.1938276 3.6117375 -1.7721939 -4.3831325 1.0146191 -0.67175674 -3.2681 3.4821017 -4.079077 3.1539187 5.3103266 -4.842469 2.647261 2.7257464 1.3564559 -4.356297 3.2877464 -1.2135473 -7.365003 3.3071277 -2.2869837 -4.383982 -0.88190675 -4.6992884 0.88418293 1.8433733 0.5165378 4.1116405 -1.3725773 -7.997718 0.7368043 -0.8601852 -1.1164834 4.750745 1.4966652 4.914521 -0.13993679 6.8440795 0.38201314 2.1095073 -1.4306078 0.67998606 0.48302487 -5.900989 -1.4173532 1.1982456 3.2602954 -2.323619 -0.08687582 4.180235 4.9906783 -1.4808047 1.9742519 4.313 0.5103078 -1.5296415 1.8718787 -3.4170654 -2.4853306 -0.62151814 -0.118974276 -1.0333041 1.8658264 2.8710902 -1.0149702 2.5584097 0.25990337 0.71068245 -0.76576006 1.8272853 0.33760187 -0.22660318 -4.8779435 0.16646864 -2.2741191 -0.23685983 -1.1140316 1.3457217 5.7127647 3.843977 -0.58891004 -1.5039141 -0.13939077 3.0857759 0.54145384 -1.1220579 1.9902781 0.7570617 5.0015364 -2.017875 -1.2493395 1.3609537 -0.66570973 1.7856021 0.2750743 2.9365184 1.3613979 0.956799 0.38959408 1.9526042 -1.1085181 -4.6098895 -3.326068 0.13473883 -0.540057 0.8044208 1.1941395 -4.1988873 0.11811182 3.996817 -4.6855497 -0.24106996 -5.336902 -2.4622145 2.7190013 -1.1836225 2.4093125 4.5107017 -1.1653652 4.151285 3.536873 -0.84631723 -2.002637 -2.0938604 5.1740756 -7.518527 5.9772563 2.9763677 0.7252747 4.7646766 7.068267 -1.0406847 -7.0004253 5.2608385 4.90574 1.9312304 0.012383342 -0.7991571 6.3967485 5.0541067 -2.8351407 -0.40449542 -3.4484499 0.5875441 5.7352242 -7.3767395 -1.1446108 3.4626555 -4.0258856 1.441543 2.9068825 -2.5271711 -7.8117523 2.289354 -2.053443 -2.0521605 3.5228353 1.9783995 3.0955226 -4.671051 -3.8657618 -1.1028776 -6.696175 -2.2785258 4.9579535 -1.6732262 5.3802185 6.645856 -3.8122213 0.8079338 1.7171494 1.8191023 4.470297 1.281947 0.59906566 -3.2910557 7.222695 4.65414 -6.2194643 -2.0371263 4.6608987 1.3514068 -3.7424967 1.0391598 2.474765 1.2377301 -5.467827 4.6436586 -2.2673671 1.1846527 3.0985405 1.4082905 -1.3096292 -0.4013688 -1.4517642 -2.46982 0.103126496 0.28269345 0.7460545 0.3045381 -0.48084137 -5.064163 0.080955215 2.036082 -0.9586029 -0.72620106 1.1413503 -0.2915825 1.2067325 3.4937854 -2.539511 5.691218 3.6719162 1.0819259 3.3776917 0.48093575 -3.389096 2.2019272 0.73178446 -1.9178686 -0.2548828 -1.4523066 -5.288848 0.9208409 -6.199597 0.75015223 4.619973 -0.675068 0.7507689 -3.6020584 2.5009246 6.158413 -1.7731124 -4.616484 -0.21631983 2.0538192 -0.907323 -0.02395853 0.11037847 -0.010427937 2.1229706 -0.36029434 -0.5091946 0.3532029 -1.4944998 -3.2623014 3.339399 0.0606247 -3.8456335 2.9856458 1.7896081 2.816375 3.8059778 -1.1010299 -2.2046356 -1.5493432 3.4892948 -0.8863076 0.9257566 -5.1901255 0.97681904 -1.5699197 -3.1881232 1.3775645 -1.1368953 1.6614201 0.953839 -0.55563855 1.5891885 1.9713681 0.9640069 -1.2122989 3.2985141 3.3126347 5.468686 -4.24722 -0.23362193 3.4494357 2.1234639 -0.73765117 -5.3618183 -3.1202402 -1.7946422 3.7087235 3.0197015 -0.17337221 4.05214 -0.24782956 2.8341804 -0.30666134 2.676392 0.3574603 5.117282 -3.0527115 0.6605716 -6.769264 1.6042827 3.3795838 0.57324266 3.0808468	Lidocaine is the monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. It has a role as a local anaesthetic, an anti-arrhythmia drug, an environmental contaminant, a xenobiotic and a drug allergen. It is a monocarboxylic acid amide, a tertiary amino compound and a member of benzenes. It derives from a glycinamide.
9871419	2.8472128 12.576838 -2.148327 -4.2532287 5.423519 -9.302628 -11.186282 4.216831 0.010449588 8.3337555 7.427152 -10.427636 -3.2016559 15.03941 2.0974977 -3.1693897 6.1413264 -2.846093 -18.88149 10.285581 -10.557265 -7.641904 -8.756655 -10.73137 -9.223188 3.355365 2.7699819 9.846471 0.734721 -5.731333 1.5077459 2.787814 2.8951628 12.000352 10.630033 2.1258123 2.8699872 8.346817 0.77814496 -3.9736855 -6.159416 1.4564326 2.0322826 -0.16967261 -6.877493 -3.9219549 7.3444705 -3.025644 1.3930658 9.72339 8.398105 -1.600444 7.517009 3.7584305 4.5717635 -0.91150033 -1.145462 -1.8522809 -6.151224 -4.022481 1.319007 -4.5792193 1.6860579 9.406574 -3.8842895 -2.1844032 0.39075613 2.4004936 -1.721287 1.6235621 -1.6896055 3.1598818 -7.4786835 0.24941936 -2.6911228 -0.6192695 -8.851225 11.509655 8.8901615 3.570138 -3.3857849 -6.5537267 2.1581824 4.710063 -0.39265406 -3.3908613 3.644186 0.8105795 15.22004 -8.757595 -5.824053 -6.2745914 1.2762599 0.2696013 -1.7845786 0.18407194 3.175972 -2.8085477 -1.947257 2.1378505 3.6850686 -4.1050296 -9.227423 -0.8922727 6.48958 4.246878 0.6000754 0.53576833 -2.228016 10.975236 -8.563861 -0.15205881 -2.4509702 -5.8814735 10.913105 -11.681852 1.2102045 6.746967 8.428682 10.44585 9.499035 -2.0337665 -14.433238 -2.7285295 9.959065 -12.193101 21.03938 7.0125766 -6.81471 8.204644 8.365901 1.168895 -16.76337 11.397444 19.44498 4.963915 2.6592894 -3.4477313 11.144394 13.049151 -4.201931 -0.17010075 1.8965964 9.454811 13.956161 -8.293429 -9.554687 13.6697235 -15.464795 4.8356667 9.611871 -0.040699825 -12.575492 3.239217 -4.655239 -1.5230546 13.430261 8.440031 9.13891 -11.45141 -10.528308 -2.8525822 -12.284693 -3.8334358 3.027244 -8.32801 20.328934 6.269762 -6.554076 -0.0905884 1.4306244 -2.536048 12.89121 -2.8435473 4.961335 -3.7567048 8.750753 4.650041 -2.7220142 2.7409394 3.4861257 0.42508012 -3.6572156 -2.548685 9.803776 -1.7380898 -2.9509037 -2.6923778 1.8792429 -0.32063594 13.781901 0.7386012 -2.5821147 -3.4243722 -3.1359923 1.1314172 -2.0015953 -2.0096478 2.4059737 2.1016493 6.5663486 -6.2491975 3.3904061 7.7174745 1.1164358 4.312305 -2.0978842 -3.70295 7.9389486 5.7137 -1.742927 7.455295 3.443146 5.180092 6.130493 10.408936 -1.7918278 3.254423 -4.2215114 -4.491082 3.3924096 -14.613278 -8.342652 1.9705821 -12.700317 -5.50697 1.5583565 -6.1377378 5.5191307 -2.7415013 1.6506808 8.2228 2.387377 -4.412226 -2.481073 5.6200867 6.124605 3.6695797 1.3560497 -1.2154199 1.2313074 -9.04435 -4.624612 1.7732302 2.7892685 -1.4174635 7.0087824 -0.43045226 -4.807286 -2.0367532 6.855518 6.167174 6.6391344 0.7651803 -3.003301 2.851933 6.243209 -15.00606 -0.85883117 -6.198539 -4.982302 -3.7451181 -8.608196 3.742785 -5.9923506 -2.1491396 1.4336679 0.24841505 5.8890324 3.5744443 1.4850177 1.0079638 5.893193 6.6841917 20.03945 -1.6254563 4.409387 -4.369723 1.1289587 -1.6132574 -4.63272 -7.9766955 -1.7673815 5.105733 5.8577895 -6.4881816 -1.3053393 -5.6351576 5.3115354 -1.4306008 2.901634 -1.3714678 14.705564 -3.0508506 4.0641904 -13.691061 2.6723166 3.633627 1.2741096 4.7539644	Ticagrelor is a triazolopyrimidine that is an adenosine isostere; the cyclopentane ring is similar to ribose and the nitrogen-rich [1,2,3]triazolo[4,5-d]pyrimidine moiety resembles the nucleobase adenine. A platelet aggregation inhibitor which is used for prevention of thromboembolic events in patients with acute coronary syndrome. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a member of triazolopyrimidines, an organofluorine compound, an aryl sulfide, a secondary amino compound and a hydroxyether.
2722	-1.700857 3.5419626 -2.7283874 -1.96434 2.2464528 -3.9202504 -6.4592714 1.6076174 -0.48894817 -0.37323517 4.9530077 -4.485732 -1.1719667 4.9252443 3.0976982 0.66808873 2.1165488 -0.21955484 -8.972244 2.8468869 -4.671545 -2.7928154 0.49718642 -2.6561768 0.20556584 -0.12806886 -1.619722 4.7200856 0.57318956 -2.6652102 -1.3464428 -1.4332814 4.81567 3.1681364 -0.085603505 3.740895 2.0020537 1.5237374 1.7622136 -1.5774894 -2.1717756 -0.8334112 0.24509835 -4.5004473 -0.9823647 -1.8385868 5.6197405 -4.4808445 0.42996076 2.7348232 3.5129557 0.33843857 4.7867937 3.114945 0.21760347 2.2353542 -3.872281 -2.5726073 -4.3226767 -1.3399358 -0.4045316 0.40260375 0.78534317 1.8119037 -1.9774108 0.77956325 0.61629266 2.9514809 -1.9051367 3.3360932 1.0112257 2.0951548 -0.7203069 -1.3156201 -1.6915375 -0.6423163 -1.386215 4.5547085 6.142475 5.077881 1.8892614 -2.5841045 0.33196074 -0.38650236 -1.5283098 -0.06459885 -0.07351224 -0.61782694 5.4838686 -1.0085586 -0.7911366 -4.659454 0.17454243 1.1054903 0.5027186 1.956294 -2.4336991 2.0480897 -4.9418354 0.10214819 0.45498633 -2.5024185 -5.1320095 -1.8142595 2.7133656 0.22050291 0.31146246 -0.86726147 1.0058706 0.36338955 -1.8397017 -3.6420617 -2.3946707 -2.5658743 3.7209709 -2.5031707 2.1473377 1.4876511 0.6288573 3.2371087 2.7601159 -3.3074853 -5.2267528 -1.3701587 4.665942 -2.218012 4.051964 1.5469637 -0.4055042 0.6116946 1.7783322 -0.44460648 -5.88553 3.0952733 6.0377426 3.3760529 -1.0424223 -3.738761 2.1263206 4.060733 -0.06828277 -0.8022847 -0.019071324 1.989911 4.645277 -6.048533 -2.2369256 2.2212133 -5.9888053 -0.38689256 5.9182296 -2.3185313 -7.9747705 0.97365344 -0.024923638 -0.06882055 4.7008862 -0.283968 -1.8722856 -4.7309256 0.84297776 -0.39192283 -4.2252965 -1.9392784 2.5579362 -4.289691 8.934798 2.8450189 -2.0238903 -2.7995486 -2.3785076 -1.4471242 6.1640434 -2.8392758 2.802897 -3.061399 1.177153 -3.3505085 -2.2172437 0.96005785 3.184967 0.16630018 -2.6000128 -2.6765165 4.675207 -0.047679897 -5.081006 2.5611477 -1.8754742 -0.74454194 6.866839 -0.69117665 -0.8427671 -1.5540586 -4.4013257 -1.9436502 1.3102369 -3.3306742 -1.4010795 -2.155915 3.1021945 -6.2746663 3.061601 1.9786259 -0.14529161 1.1258687 -1.1263157 -1.6708184 4.5291467 0.35023716 -2.8388367 6.000376 2.3952265 2.4766638 3.1128647 0.8803891 -1.6287177 0.8494968 -2.76796 -1.0823283 3.2578485 -8.46098 -3.6498988 -1.7468889 -2.4469287 -0.66077673 4.41082 -5.596085 2.5180464 -3.8727264 2.7285972 5.5407414 2.3677619 -0.13491735 -2.0851815 1.1517912 -0.07673998 0.24384594 -0.039827604 1.460259 0.044083938 -5.7391524 -2.1378984 2.2580383 -0.6045586 -0.97871375 3.655284 0.5582625 -3.4462879 -0.50037277 1.2838836 3.291072 3.2411695 -2.2148724 -3.4726338 -1.2518958 2.3445463 -2.2247646 1.0313814 -4.097134 -0.40766963 -0.89938986 -3.324986 4.431834 -4.7506833 -1.0416515 -2.1182628 0.44336995 0.6194012 3.375741 2.8429742 -2.4065268 1.4122865 6.207307 7.9165993 -4.4090075 2.6718297 4.060912 -1.9801809 -0.43329194 -5.907657 -4.7967744 -2.6055255 3.7973964 2.0406826 -1.1766852 3.1552954 -1.7116766 1.7041132 -2.0930102 1.4874365 3.114379 1.9720328 -3.6116006 2.866095 -0.5582496 1.7000104 2.389608 -0.5274068 0.8667977	Chloroxine is a monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. A synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp. It has a role as an antibacterial agent, an antiseborrheic and an antifungal drug. It is a monohydroxyquinoline and an organochlorine compound. It derives from a quinolin-8-ol.
86289523	5.221925 7.8879375 2.193856 -7.690796 -2.7419643 -7.891469 -5.6802316 5.6562467 -7.719238 5.8878922 9.591217 -7.6258664 3.4809828 0.6511422 0.1856177 -6.757502 3.5435386 3.5633645 -12.846134 2.9560313 -5.6770606 -7.2812586 -2.7212708 -10.188624 -5.018835 5.281108 6.09258 10.079185 -5.7891498 -8.970554 -1.5522093 -6.014559 -2.2629397 6.611201 10.517249 6.712906 -0.3876592 7.577859 -0.9651828 6.967997 -0.9805434 -5.822794 0.48240632 -1.2534435 -8.447922 4.6190004 -1.5664271 2.2472203 -3.4934118 2.7913618 7.4111276 4.4080076 4.9238605 6.187829 2.0965796 -3.3445706 0.18873 0.010808162 1.2747958 -4.0649533 0.48860037 -8.003901 0.6737199 8.888782 2.1029558 0.6667982 3.5241861 -0.7970761 4.7998033 -5.670702 5.6318913 1.73189 -7.109703 1.4971281 -4.126845 0.7940455 -5.5757546 5.1748176 2.2613072 4.37285 -5.1826115 -2.2416723 0.6750092 8.158527 2.0053499 -2.631873 -1.5041169 1.9793749 9.381674 -3.4609754 2.4581802 3.7703066 5.035988 0.06092999 -1.0409571 2.504963 0.075103275 0.026773468 -0.72390366 2.8084464 4.911402 0.8621311 -6.1035533 -4.08888 -5.626271 4.2001824 -2.5383596 1.1443548 3.3582258 5.2619123 -4.7958813 -0.21880898 -10.49365 -3.3793678 -0.010493165 -0.39722183 -4.7388806 5.719873 5.2749104 9.597227 11.534002 0.18354228 0.09479752 0.8951662 4.9875736 -13.488536 8.553289 10.536405 -2.669101 5.90309 9.461183 -3.66764 -5.317268 3.470389 7.833217 -4.959648 1.3188584 0.12166256 14.443212 2.587206 -3.0511653 0.9066527 2.353002 6.6784754 8.895346 -14.8450775 -3.6955287 7.1690755 -5.7623844 -0.44518843 -1.0779437 -0.78315383 -9.973049 2.8288274 0.4151249 -1.1440061 2.5118506 8.704277 13.263883 -1.7836363 -11.964077 6.333398 -0.7874623 -6.561579 7.784516 -1.1836718 4.8293643 8.416069 -4.170161 5.799043 0.30955106 10.66676 -0.96285224 2.370275 -3.7666466 2.0482545 13.092559 5.707809 -6.36428 -9.246744 3.5658073 0.81141216 -8.820069 0.9481377 6.227593 3.5212653 -5.3242 0.32863304 2.4271545 7.2059894 4.551499 12.550768 0.54046553 -3.4365854 1.7244532 4.127987 6.0141306 4.0054955 4.412587 0.52041054 -1.3764387 1.7801387 2.9357436 1.8200717 2.3620563 -4.813792 0.70352024 -2.4215145 4.3916755 -0.33019537 -0.86818016 1.5438402 5.36362 -6.333969 3.602855 -2.9141998 -2.6460574 -5.618707 6.965274 -2.89189 -2.020606 8.373073 -4.9678025 4.3632255 -14.233059 3.4606972 -5.225648 1.3700211 -5.1179934 5.612858 2.3375227 2.370152 -1.9806648 -4.5189223 4.181531 -2.9127533 6.5032415 -3.7531934 -5.3948565 -6.2506204 -2.3091686 -1.6557803 1.1707449 -4.4249735 3.1565044 4.299161 -2.4768062 0.2156562 -4.1845303 7.376535 7.9329205 1.9967885 -0.15937337 3.1099074 1.1635307 -4.4618716 9.11189 -1.8024195 -6.9541326 -4.940367 5.132881 -7.4213123 -1.8978088 -3.2541 2.6718664 4.238632 6.349632 -2.876081 7.996081 -3.9208863 -3.1830373 -2.5665 2.2604802 3.1148503 1.9549748 10.556654 -0.63954747 1.007655 3.838426 -3.0407486 -7.482459 5.669012 -2.9236147 0.79436 8.717191 4.3388157 0.36359656 -1.61074 8.136139 5.792367 8.464307 3.348313 5.0737495 -2.6736994 0.6096484 -4.675212 0.8522353 2.691531 4.898759 3.919183	13,14-dihydro-15-oxolipoxin A4(1-) is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 13,14-dihydro-15-oxolipoxin A4; major species at pH 7.3. It has a role as a human metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion. It is a conjugate base of a 13,14-dihydro-15-oxolipoxin A4.
442665	-4.472795 8.04371 0.17118803 -2.410709 0.3274514 -21.965849 -3.8258865 1.8993895 8.421626 4.0097537 5.0024376 -12.219565 -7.7497506 18.408392 10.217218 -0.77359796 10.762664 -5.508509 -30.298037 11.80172 -8.036387 -16.881786 -5.6778283 -8.697926 -4.1801825 2.280723 0.34694532 12.224725 -0.67016256 -5.762028 1.3362937 -2.3066304 7.944911 10.479448 14.328052 2.9983346 -1.8616484 7.1221924 2.4953377 -2.6493208 -9.567007 2.4008734 -3.0746868 -6.605429 -0.094184786 -2.4573355 7.8946247 -0.18903436 2.4152415 22.588757 10.448052 -1.6108631 10.100016 3.104796 9.180721 3.4378557 -11.044929 1.3167104 -6.005752 -2.561342 -0.5517455 -8.067281 -0.98531795 4.2899194 -3.612183 -1.0349925 4.3963614 7.8864374 -3.0141218 -1.9800636 3.9032383 0.93863 -6.6626315 3.920988 -1.7771884 -8.986701 -17.330042 19.57767 7.634787 7.87487 -5.2181506 -10.537707 -2.9509554 1.012595 3.1534631 -2.0592582 6.610696 -2.1961129 14.0698 -7.010529 -1.2915932 -8.364221 -1.6692103 0.28472918 1.1001719 -1.1546594 6.8546143 4.7700124 -4.368382 -3.3519583 6.0414457 -8.856034 -17.387096 -1.8436581 15.028904 4.8551846 -0.35631913 -0.24171135 4.0045133 -1.4461585 -10.905796 3.275402 2.405434 -2.671153 18.474476 -12.437737 -2.017142 0.53279895 11.14717 12.835785 10.651331 2.4318058 -13.687781 -6.32963 11.12743 -18.682293 15.106275 11.173405 -15.2624655 7.7450356 1.9854505 5.4529457 -15.478567 10.601791 26.215899 8.52089 2.5922627 -6.644698 13.147733 17.59574 -7.441181 -3.0072536 1.7471938 8.506958 25.254381 -8.3358135 -6.847592 11.437595 -17.234236 0.7872796 16.038067 -1.1979914 -22.74925 5.6575785 -5.4545555 5.49994 19.099722 6.5207586 10.830455 -12.755393 -14.506387 3.241636 -5.539492 -4.8791986 12.667855 -5.436119 31.975595 10.043455 -8.593742 -6.6167145 4.227746 11.169308 12.078689 -4.2916436 -0.49530953 0.17224404 11.122053 7.7727895 -5.2201877 4.9129243 -3.7946827 -1.7891134 -16.470766 -3.8105803 3.5689123 -6.1761236 -2.1043112 -3.0269852 2.209014 0.634137 9.79024 3.1770763 1.0358484 5.4261765 -7.475605 4.462723 4.258606 -1.4795272 -0.97143483 -0.8452195 3.829135 -9.866861 5.540397 12.201962 2.9637723 -1.719923 -2.7632794 -2.0373418 6.086889 7.2724533 0.08127692 5.759684 -5.3202643 -2.5066564 -1.0841962 7.590748 -0.99423665 7.0867305 1.2184564 -9.610147 0.14242871 -12.414881 -4.8592486 4.227021 -7.8398857 -9.544834 0.54815024 -3.7361357 5.412905 -3.747999 6.792951 9.594803 5.3259068 2.4520216 -7.6176543 -0.8083683 5.078748 1.2085303 -8.585669 -7.9315834 -3.2895348 -10.607242 -9.269357 -0.3303237 9.5790205 0.83707243 4.1583533 -5.18 -3.839643 -0.8851404 4.2967405 9.386639 -0.9553127 6.9494586 2.0826213 5.6603436 4.181357 -17.362719 -4.109893 -2.9633584 -6.378435 -7.4043 -3.0932183 5.4986997 -7.6582613 -1.6178058 4.422055 3.6665633 7.270626 6.330344 5.099833 -3.2518606 -0.6863353 10.882867 20.230705 8.890925 5.1897583 1.44823 6.976959 3.0133812 -9.675275 -9.329896 -4.143235 6.814224 11.900591 -11.372432 -2.4974568 -4.9325323 16.165325 5.6531587 1.2049526 -3.9175415 20.319242 -3.305914 4.3484907 -14.899324 2.7426658 -6.069915 7.484627 6.2148333	Violanthin is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a beta-D-glucopyranosyl residue at position 6 and a 6-deoxy-alpha-L-mannopyranosyl residue at position 8. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a flavone C-glycoside and a trihydroxyflavone. It derives from a flavone.
8310	-1.3895608 4.638748 -5.0310125 -3.6983209 2.0838022 -4.8523145 -6.3882184 5.289754 -1.7219658 3.0542953 5.8100147 -7.6319184 1.1409757 10.37376 3.427139 -4.95916 1.869669 -0.90103567 -12.252618 3.7507315 -5.9901237 -2.1359358 -0.47344977 -4.7727017 -1.4559935 -1.0001234 -0.81786597 6.443525 -3.5472515 -3.1861663 -0.269325 1.160948 2.9235463 7.455889 1.4719722 5.859634 1.2028332 2.795173 1.3590497 -3.3569114 0.5133071 1.1486338 -0.2173225 -2.6974635 -4.744348 -1.7450114 8.581325 -4.240947 -0.21226774 4.6501036 4.658431 0.5522628 4.686327 5.3086395 -0.7108139 0.6603912 -3.635662 -3.7146049 -5.1849008 -2.4714863 1.5891757 0.045776084 1.175993 -0.70938456 -4.40388 1.090006 0.17037553 2.582601 -1.7418996 3.881457 2.6705751 -0.7780844 -5.0710554 -1.387378 -3.5195408 -0.03356713 -4.8367763 5.470438 10.251944 7.582506 1.4593518 -4.2786026 1.1914237 1.9675905 -2.6142867 -0.7033719 -0.9472853 1.2188318 6.845752 -3.0926998 -3.6683385 -5.621134 -1.0753386 0.42283505 0.15414211 2.9635506 3.8893235 -1.4755864 -3.7118247 3.2761123 -3.0167537 -3.807794 -6.5537043 -0.25968635 2.6076941 -0.13829397 0.5992857 -2.2615662 2.3060517 2.2578392 -8.765076 -1.0905697 -3.6901276 -5.0823717 6.344143 -2.3131924 5.114088 2.5170066 0.8964321 8.72945 4.4305625 -2.8169687 -6.66568 -3.974671 7.3549337 -3.9973056 9.708414 1.7862315 -0.92729545 5.2250447 5.927818 -0.3200698 -7.7513766 2.9573932 7.2006207 1.3422959 0.90192115 -4.197405 5.0183177 6.758143 -3.472941 -2.8089578 -2.2721572 3.6853452 8.533948 -4.2839174 -4.363378 5.713758 -8.325106 -0.4309025 7.6966205 -4.899431 -10.029087 0.07323049 -2.240387 -1.5961874 4.188842 0.39067763 0.28282896 -6.1335363 0.981317 -2.1574087 -7.917121 -0.762027 5.0681057 -4.4568143 7.103824 4.088747 -1.5140648 -2.594361 1.9144037 -2.622881 7.736765 -2.2677948 3.1358607 -2.1724594 5.095788 1.3437257 -1.2347225 0.48931074 4.769171 1.3874466 -0.51104385 -2.2317882 4.1695895 1.3729838 -4.4335055 3.4530754 1.0870433 -0.46171248 8.778932 -0.4489348 -0.43713748 -0.97366065 -3.991384 -3.3754568 -0.5529319 -3.464301 -0.067010045 -2.6018584 1.0715489 -10.41996 3.6973152 3.7677393 -0.14241916 4.3329577 -0.4278809 -2.028626 8.867503 4.210612 -4.282729 9.18443 2.8732827 7.1827025 4.5419216 3.465082 0.51655006 4.7211914 -3.3530557 -1.8486581 0.50680876 -12.246822 -7.973828 0.11578934 -6.002671 -1.9684981 7.6023293 -5.476892 4.823488 -3.4912179 0.23206773 9.753796 1.2505627 -2.8108187 -0.8314955 2.0099888 0.42333364 0.5373651 3.2450962 0.751479 2.3269207 -5.9210505 -2.6560917 -0.028327882 -2.0240178 -0.7978974 6.6350403 -0.45125112 -2.396683 1.800641 -0.088845134 4.981686 7.425125 0.6635683 -6.035781 0.25634062 3.0675418 -4.6230803 2.5796278 -6.014298 0.18927543 -1.986351 -4.19636 5.529064 -4.9600496 -0.39985275 -2.2251306 3.6410928 -0.26473254 5.76931 2.039805 -0.3572117 2.8830798 7.400627 10.119678 -7.167553 4.8973975 3.0224864 2.3028169 -1.213714 -5.5538836 -6.6440716 -3.0175128 6.808219 4.766734 -4.8876705 4.825373 -0.7484335 3.2687106 -2.8153296 3.4520962 -1.5729717 6.250522 -4.744348 0.28219873 -4.93786 0.7524479 4.846831 0.083173364 0.511922	Sulfabromomethazine is a sulfonamide consisting of 5-bromo-4,6-dimethylpyrimidine with a 4-aminobenzenesulfonamido group at the 2-position. A long-acting derivative of sulfamezathine, it is used in the poultry, swine and cattle industries for the treatment of coccidiosis and various bacterial infections. It has a role as an antibacterial agent. It derives from a sulfamethazine.
799	-1.5748962 8.8704405 -0.44762236 -0.2413621 0.94811124 -9.065945 -3.9439657 2.917521 -1.4513 1.1486735 4.8818984 -4.263941 0.47806978 5.9460044 2.7590547 0.10094866 1.0883576 1.6855502 -10.873608 6.2217536 -6.0374365 -4.06928 -2.7756746 -4.169146 -3.6595292 0.35950276 -0.9506857 5.3550987 -2.817553 -3.983355 -1.8058751 -1.5153761 1.4087243 2.4573135 3.513681 4.595315 1.6984802 4.151067 -2.5364075 0.13005137 -2.9754524 1.5296239 -1.3923906 -3.9109364 -3.8879256 -0.68050367 5.2558875 -0.31087855 -0.8739821 2.7235465 6.316965 0.71621615 3.3936195 2.4873748 1.6187147 -3.0588322 -0.66778123 -1.6608344 -4.9005938 -2.9876888 -1.1373384 -2.14557 3.3471553 5.220546 -1.755366 1.5114726 -0.61250377 -0.330918 0.4915964 1.2157091 -0.1978715 5.825079 -3.802412 1.3801358 -1.0247775 1.1348834 -4.9536223 4.356326 2.7619967 6.5042634 1.1802566 -1.9689076 0.91310483 1.0545214 -2.7676554 -2.2579544 6.192998 -0.1335346 6.599345 -1.2121077 -1.9931221 -4.30831 0.35578522 0.1522011 0.15459165 3.4997666 1.471576 -0.068993025 -3.5818315 -0.2618143 1.0260592 0.36267495 -5.851608 -4.342698 2.2679067 -2.6070666 0.9462453 -1.4159343 1.317119 2.8918886 -1.8592426 -7.0429983 -4.1172957 -0.71596515 6.954232 -3.5792737 0.5058671 0.9051492 2.682131 4.571867 3.1006916 0.5735349 -9.830475 0.907325 5.878763 -5.5278587 5.709721 7.133861 -0.5445415 3.739915 5.767124 1.0784276 -7.081306 3.0041173 9.049662 0.2135612 -0.14078829 -4.6959085 5.2223387 5.155129 -2.7748659 -0.45058608 -0.07583165 4.74864 10.34553 -7.0316815 -0.56371295 4.0178013 -6.1675987 3.5305324 7.053908 -0.3307479 -12.787679 0.8678015 -0.4236967 1.6020777 6.2485213 3.237852 4.8880153 -6.5811553 -1.8146607 1.3373629 -4.9312973 -4.077922 3.762215 -3.5948622 9.130382 1.0494946 -2.3469822 -1.0637332 -0.63582414 2.7231824 5.058723 -3.4838047 0.27591485 -2.0887525 6.5559015 2.3948317 -1.8360144 -2.9053392 3.5229769 -1.498958 -4.457911 -0.13530596 5.9306283 -0.47626162 -1.9368131 1.3872616 0.3229015 0.09672237 6.713043 2.6251748 0.7136889 -3.2666252 -2.7789526 2.2883434 4.52053 -0.37692273 -3.6133149 -2.493613 -0.13406548 -5.7216153 5.5497775 1.5920589 2.9189777 2.3370636 -0.17472762 -0.56008196 5.2574973 4.249382 1.7670972 4.2692504 -0.1421583 0.7725036 2.7806826 2.015582 -2.697535 3.9611795 2.6265843 -2.818647 -0.6629442 -5.4289284 -1.6486533 -0.3066495 -7.192822 -1.9545572 0.44363382 -0.62122387 0.23838077 -0.82640123 0.86999106 5.972939 0.64452726 0.14513111 -0.5751563 -3.2094097 1.6944082 -0.34616557 -1.2989265 -1.7369316 1.2131311 -3.122955 -1.4699844 -1.7825449 4.629565 -1.4869964 -1.5860423 -0.52096695 -1.1693586 3.244578 3.3645842 3.9815905 1.7636161 0.8612499 -3.4726787 0.23594514 2.294983 -7.0839305 0.16132823 -0.69742024 -0.16297805 -1.9481255 -3.255652 1.2047195 -2.4591587 -0.7238578 1.8924339 -0.78975904 2.342452 -1.1292741 2.6675198 0.0640396 -0.6807915 1.4773365 10.281256 2.5593178 2.0201788 -2.2398102 -0.029242903 -0.7974426 -0.90680146 -5.7342668 -5.1440806 4.200118 5.108618 -4.9186254 1.9926981 0.15611178 4.889547 -1.6941941 2.7334425 -1.0297973 6.7557755 -5.4676757 1.0040888 -2.9963422 -2.935195 1.321636 3.043366 3.7377691	1-C-(indol-3-yl)glycerol 3-phosphate is a member of sn-glycerol 3-phosphates. It derives from a glycerol. It is a conjugate acid of a 1-C-(indol-3-yl)glycerol 3-phosphate(2-).
6437361	-0.8865881 7.482328 -3.551816 -1.276301 -3.0247724 -9.669158 -5.6879406 0.2691776 3.8344383 3.821445 7.00206 -7.08575 -1.7120144 13.261775 5.3268948 -0.8470924 10.180404 -1.6649554 -19.315002 8.062976 -3.9378624 -11.768658 -5.436314 -4.5435553 -6.007911 0.5786749 1.1491853 10.956614 -2.305904 -7.0634103 1.7948636 -1.7945236 3.3005822 9.399074 11.6769495 3.3491223 -1.9061165 6.0825014 -1.9290135 -3.5873356 -3.045485 3.9958527 0.76728785 -6.523376 0.71319115 -3.7227464 3.8546598 -1.8009136 2.5604675 8.439727 7.4904604 -5.5729847 6.084856 2.5745509 3.3455253 3.8636916 -6.014015 2.1894767 -4.0078206 -1.7524396 1.7731246 -2.517265 -2.7893758 8.812543 -3.6356308 -1.5344881 2.7618792 7.5491686 -1.3955425 -2.6313744 0.2731294 2.5562768 -8.421184 -0.27652484 1.1522331 -6.13244 -11.509597 13.039874 8.863164 10.4397335 -3.9048629 -4.2863483 -0.6898182 8.079296 1.4504213 -5.0689464 1.6987534 -4.4496264 12.336753 -7.5094237 -2.345415 -1.6606559 0.16354017 1.5784405 -3.1628633 3.0991004 2.5067277 2.2230256 -2.568736 -1.3992354 4.433542 -10.210022 -11.160047 0.50804377 10.660164 4.375335 0.116146855 -6.708137 -1.9276128 4.626836 -4.9593062 0.9289808 -1.746674 -4.3926497 12.470073 -7.553229 -0.36303607 1.4493091 6.18908 8.77479 5.498997 1.0513799 -6.183846 -3.0565772 10.097442 -15.615636 14.695788 3.1025345 -7.1867065 8.664436 2.625331 -0.5056539 -12.878323 7.3594513 17.478653 4.4074154 3.5136952 -1.9414916 9.369128 14.962716 -4.285158 -2.072599 -2.0189009 4.222629 11.487511 -7.22718 -7.5658913 9.278157 -8.645635 -0.121482685 5.138119 -0.8257053 -16.466112 4.326648 -1.128404 -0.32869804 10.372844 4.4850426 7.2046676 -9.8708515 -9.67768 2.9097805 -7.503781 -2.1452405 5.023351 -3.0003185 17.907158 10.326942 -8.592677 -5.2929387 0.80912447 7.8788233 7.1951423 -1.5944924 -2.0276244 -1.5516677 5.2349715 7.9886 -2.4474838 3.5881133 -2.7316327 -0.33545306 -10.726513 -4.430279 3.9116848 -6.08089 -7.092471 1.9804327 1.6918457 0.5896402 7.207255 4.447951 1.8577862 0.92970604 -0.3181428 1.704307 6.257633 -4.0033083 2.242031 2.8480954 4.466084 -5.7732286 4.8086133 9.340161 2.0750108 1.5014918 0.989927 -4.176261 4.6928296 3.6694307 0.82571006 4.3383694 -0.21819621 -4.1068993 3.0676818 3.0832105 2.6048474 1.550974 -1.1583388 -2.8798199 2.1184995 -8.521838 -3.4027798 1.0482239 -7.0166826 -6.031256 0.7720618 -3.1158195 3.0770638 -0.97457004 2.2842586 6.8739376 4.234826 -1.8249702 -2.2549005 -1.1246518 0.9988731 -0.6135511 -4.5166454 -6.625945 -2.129052 -6.2513514 -5.097084 -0.54820865 1.2701818 -1.4748898 2.150087 -0.6566822 -2.7955532 -1.7796481 4.4177103 5.9192567 -0.53458166 3.4513395 -0.4022951 3.011988 4.9664717 -9.117006 -0.7727034 -1.7230598 -4.5667987 -4.759701 -8.065669 -0.36267883 -7.556005 -0.84383005 3.8003337 1.883005 4.8568916 2.7843966 3.8684278 -5.268146 -0.5965388 8.929286 8.336762 -0.45515373 3.7710772 4.271318 1.5941839 -2.2358823 -12.217706 -5.242949 -4.5179596 7.675403 6.862297 -7.327973 -4.20967 0.3751486 11.194379 4.5404577 1.6848379 -3.2468977 14.702119 -2.4443338 0.20998389 -11.477732 2.5131161 -2.211437 2.8809936 5.7942886	Sibiromycin is an aminoglycoside antibiotic produced by Streptosporangium sibiricum that also exhibits antitumour properties. It has a role as a bacterial metabolite and an antineoplastic agent. It is a pyrrolobenzodiazepine, an aminoglycoside antibiotic, a member of phenols and a hemiaminal.
6051	-1.6710606 4.2126174 -4.6021147 -1.2481292 1.936278 -6.000866 -8.014294 1.1790674 -6.6205983 5.38358 4.176913 -6.75996 1.6611226 4.4066443 3.689154 -0.75111264 2.243055 -0.89591527 -9.413147 3.2508707 -3.597722 0.20454308 0.6652533 -4.022955 0.9140854 -1.8725836 -1.9119595 4.3099146 -2.2933612 -6.0438433 -2.6597154 0.73203725 1.6370732 1.6328845 -2.1099045 3.2950418 0.9431757 1.2897854 0.968555 0.2687181 -3.0901566 3.1555927 0.45148 -0.70196635 -2.676834 -2.7013998 6.5835886 -4.4281826 -3.0770774 1.8353087 5.5079036 1.210114 1.911542 1.1363394 -0.9702591 -1.4834772 -4.9329867 -4.136935 -4.430185 0.12371139 2.5759726 -0.66990507 0.26423237 -0.108208805 -1.3538764 2.8332467 -0.5880501 1.155624 -2.8195224 3.0403056 0.91718936 0.88488126 -3.2153163 1.6568687 -1.3949407 -1.8808073 -3.1267684 2.7354367 5.9480586 7.052117 2.5432644 -4.9338417 -0.63203603 1.9994531 -3.6289725 -1.5249207 2.258844 -1.1853182 5.4534492 -0.81691974 0.015461015 -5.5090775 -2.12301 1.1912851 1.4686118 0.89591146 1.0845542 -2.8142698 -5.592256 -0.017499477 -3.9683604 -0.7918806 -4.0153103 -1.6121299 5.2211485 0.051643148 2.1766276 -3.9365985 2.1762474 0.89978325 -4.757742 -1.6062436 -4.6991487 -2.2185104 5.8610897 -2.6027627 4.919605 0.6532087 -0.75047076 3.7321515 0.43137673 -2.981189 -3.8789217 -2.3249445 7.372871 -2.4589405 1.9523479 6.1525493 1.982987 2.0464323 4.063868 0.6597371 -4.033688 1.7101302 1.3183103 -0.4158554 -3.6482446 -6.931082 -0.7598729 2.6332934 -1.9982922 -0.3340912 0.9516013 1.427014 10.0934105 -3.3546302 -1.9673986 1.78984 -6.25733 0.76119083 9.126872 -6.2387896 -7.160566 0.2292974 -1.2909782 0.25807688 2.2307773 -0.21486121 0.8128089 -5.1894307 0.13219501 -2.008889 -3.6848052 -0.6807533 6.1001153 -1.5861309 9.086338 2.914613 -1.919251 -4.6246576 0.233109 -2.1649826 5.807839 0.01527077 4.291814 -2.2329822 5.559481 -1.4460735 -6.0035157 -1.4642699 6.5863414 0.3572421 -3.3353357 -3.3123047 3.4965575 2.6925945 -6.4206243 1.3183419 -0.8704463 -0.9221912 7.9062037 -2.6023958 0.24893667 -2.0404935 -6.729608 -1.1149069 2.5044699 0.3452577 -0.21036923 -2.6955285 -0.39511314 -10.961132 1.0924017 1.6185572 2.8729734 1.2781076 1.5721304 -2.656134 8.002826 2.1238928 -3.1062126 8.890445 2.5769227 2.9952862 3.7789652 2.4538002 -1.7566684 4.310505 -0.77706206 -4.5958285 0.89451635 -10.654269 -4.076312 -2.7908196 -6.3448944 1.8049563 6.7568827 -3.5336127 1.5865264 -3.0218515 2.2168827 8.214442 1.2928271 -0.28384554 -3.2531016 1.8728626 -3.9294796 -0.6162045 2.1293938 -1.8426377 1.2482606 -5.6255603 -1.2843732 1.7230208 -2.443288 -3.2349463 4.2626724 -1.8596015 -1.5923291 4.74767 -0.12399077 5.284881 3.6059322 -0.6274149 -4.0846825 1.9270909 1.8522519 -3.9702191 0.5896092 -4.5234113 -0.103395194 -2.1897466 -5.0226974 2.7255332 -5.6579432 -1.8469906 -3.0658746 2.9091015 -0.65252817 5.0258965 0.0017269365 -0.74591184 0.6144302 7.0686135 7.4773784 -5.525811 3.7107058 5.628944 1.9775524 0.7362939 -5.1326632 -8.866886 -2.7860126 5.2381825 3.7896273 -3.3278968 6.6196 -0.8117392 1.3790885 -0.46333703 0.29628912 0.37085673 4.953367 -1.6759729 2.2546701 -2.3167927 1.7429563 2.423177 0.70202386 2.5324345	4-(phenylazo)aniline is azobenzene substituted at one of the 4-positions by an amino group. It has a role as a dye and an allergen. It is a primary arylamine and a member of azobenzenes. It derives from an azobenzene.
5358	-4.041589 1.4287084 -2.6140318 -0.2595575 3.3701077 -4.083926 -3.4437866 3.6284924 -3.4050817 2.6113698 3.610056 -4.581116 1.8923287 6.147824 5.6467977 -2.4248464 2.127325 0.47516686 -8.89242 4.5583644 -5.4959364 -3.6494653 -0.871815 -6.519866 -0.025321677 0.96816504 0.06331168 5.3793426 -3.8202088 -5.197208 -0.75774455 -0.6432868 0.2538431 5.5329814 2.3702497 4.209725 -1.1560334 6.752067 -1.110908 -0.55655056 -0.27645785 -0.39782473 1.8451374 -2.3741775 -2.2727757 -1.201045 6.019009 -2.6377246 0.19819425 5.0159297 2.8168101 -0.6717307 5.4698544 3.116693 -0.8027177 -1.3650997 -1.5309856 -2.9068341 -3.6340265 -2.4165063 -3.6657066 1.4472721 1.3271836 3.264121 -3.705351 2.1361175 -1.8776795 -0.9256984 -0.23410527 0.5279243 -0.6362882 0.9743456 -2.6719484 0.68314016 -2.4059746 -1.4543585 -3.3578277 4.0312567 7.1513743 8.101911 1.2127906 -0.16851634 -0.037927125 2.3999472 -0.14069676 0.1218929 1.943543 0.26393193 5.1817045 -0.6375313 -1.4573336 0.8064934 -2.5531552 0.7509432 0.33947062 0.92186844 0.8225967 -0.5358486 -2.59928 1.0411727 -3.3736012 -2.4452016 -4.554429 -0.04251433 2.644301 1.0595134 1.7791253 -5.7057214 0.10788442 2.772755 -5.7873306 -3.192786 -5.572608 -3.7473376 4.443842 -3.1047902 4.735153 3.5239575 -1.2880045 8.382661 4.450252 -0.0047602635 -4.8859115 -1.146066 7.09493 -7.9475994 6.9590836 3.5462017 1.4114062 5.2964654 9.021058 -2.065755 -7.187258 4.5921125 5.547851 1.2198716 0.0009365082 -5.4436073 4.286278 5.6148477 -6.669228 -0.047480166 0.075527176 1.9937081 7.2250805 -4.8714247 -0.95093715 2.1548502 -7.313664 2.7187982 5.904509 -3.5407145 -8.00221 1.2250222 -1.5963233 -2.6429543 3.964231 -1.1269046 3.758246 -5.6276846 -2.008596 1.0542382 -5.8373747 -2.4210587 4.749324 -3.492079 5.5099583 5.175256 -2.3577244 -0.3664363 0.7921438 1.4578619 5.086428 0.4162232 2.2791774 -3.4986176 4.537616 3.172979 -6.7044644 -3.1669552 6.772582 0.9151485 -3.2148755 -0.5699466 5.407222 -0.8315681 -4.5436883 4.408706 -1.1827437 0.60114676 8.460187 1.2772602 0.066967756 0.65988725 -1.2909786 -1.9432386 2.418689 0.47667897 -0.8050076 -0.652916 1.1263026 -9.543083 3.9800606 0.70754486 -0.8531639 1.3330504 0.55848944 0.957586 3.2842028 3.6954663 -3.3948364 6.604173 3.1036427 -1.1552556 5.5976744 1.8330641 -2.9030843 2.9173374 -2.475603 -2.4891288 -0.85625553 -5.2616806 -5.4191713 -0.7881916 -5.936822 -2.100788 3.4113352 -0.97910494 1.7274843 -1.4738374 0.018541813 6.1067443 -0.14510687 -1.3391495 -0.6342205 2.1867318 -0.15153545 -0.2503804 0.61070865 1.0042799 1.7589571 -2.9337642 -0.67419505 -1.3745481 -1.6555463 -1.0012642 4.253716 0.58113575 -3.4512622 3.0288448 2.4190993 3.14174 3.3660903 1.4389311 -5.990395 -1.5646479 3.980805 -6.8518825 1.676068 -4.86801 2.4285016 -1.5434464 -4.0324125 1.3907151 -4.1412187 0.022541292 1.8586248 1.2290664 2.9983368 4.797191 0.86505765 -2.3788443 0.60370266 8.503636 9.534052 -4.8546243 1.616719 3.247936 2.3089094 -3.7078412 -7.244625 -7.157194 -5.166169 5.8906407 5.7371626 -4.503355 5.9332438 0.23267 6.4909353 0.35558376 5.079441 -0.5183953 6.714088 -2.3901687 0.6616515 -4.4087596 1.1234694 2.631546 3.7385266 2.7325673	Sumatriptan is a sulfonamide that consists of N,N-dimethyltryptamine bearing an additional (N-methylsulfamoyl)methyl substituent at position 5. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used (in the form of its succinate salt) for the acute treatment of migraine with or without aura in adults. It has a role as a serotonergic agonist and a vasoconstrictor agent. It is a sulfonamide and a member of tryptamines. It derives from a N,N-dimethyltryptamine. It is a conjugate acid of a sumatriptan(1+).
44260122	3.995342 6.5751634 1.7722844 -6.249593 6.2417207 -7.3318253 -2.6669097 6.5233026 -5.3680763 4.190903 8.997098 -11.560654 0.94576645 2.726154 -1.0784469 -5.8102717 -4.4168744 3.6953351 -15.369817 1.7692689 -7.681354 -8.322432 -2.6654336 -11.546326 -6.6715937 9.770726 -1.1213925 10.532789 -6.531467 -9.289554 0.37746468 -5.685099 -1.8714236 6.344146 9.617721 7.4213676 -5.474074 17.307913 -3.2562156 6.5688043 -4.743544 -8.482238 -3.2666903 -3.8001819 -13.019092 2.0937386 0.92813563 1.1996386 -0.2987852 3.8370488 10.035529 0.96098614 7.553218 3.2308404 8.08667 -8.585973 2.5631475 -1.6483233 -2.5013072 -6.6233654 -1.1556488 -12.746032 5.6440077 13.899861 4.7366014 2.2897584 1.231157 -2.1987 3.119661 -3.4399827 -0.4884109 0.69579077 -6.9512186 6.825954 -1.1772634 3.2120016 -5.159828 6.28646 1.4602587 4.5938854 -7.2430525 -1.924928 0.14471073 6.4272537 1.2009805 -1.9439058 7.987164 4.828929 14.672497 -4.0552998 -0.8582255 4.8163395 6.872288 -3.0160534 -1.8493629 2.920851 4.761488 -0.10261499 6.0479107 8.736348 7.7596087 6.706958 -3.9306684 -1.2077212 -10.795905 2.7420275 1.7058051 -0.51593286 5.1917534 12.036125 -8.211974 2.354261 -11.535183 -1.6207252 6.9037757 3.4690301 -1.8782467 3.2916956 7.0456142 9.594473 13.902998 3.1721284 -12.282284 1.4255038 3.3204703 -20.448332 12.030874 15.427909 0.74147177 8.330995 12.563071 -7.087355 -5.741016 5.0209045 8.568433 -0.8457851 5.8285823 2.799144 17.104897 -0.6801902 -6.9507136 1.848398 0.9651474 5.510037 15.657002 -15.892541 -2.4717646 14.740718 -9.991147 1.7132857 5.862048 0.340948 -12.55928 2.811742 -6.0052705 6.5157757 6.0339046 13.529356 16.628904 -1.205568 -8.554536 5.1883016 -8.862432 -8.7526045 10.398256 -1.1154286 7.394418 10.493986 -4.4677887 8.426218 7.2834496 13.995706 0.42966327 0.7240572 -2.8577414 -1.4205303 20.452106 6.2045374 -11.038218 -15.5871105 0.9007519 2.3395517 -6.876284 -4.055958 9.29444 4.77243 -3.321573 1.3359714 5.6012583 8.666498 6.371009 16.159822 -2.9587023 -2.9705977 -0.6963903 1.6488634 -0.12902084 7.002498 3.1062844 0.946748 -8.535472 -1.9935547 4.408728 2.9101832 6.2326803 -4.7955956 -0.046684206 -0.8023714 2.7550702 2.4691994 -3.6254303 -2.2845728 2.472247 -7.0858173 -3.5122466 1.9856701 -5.834251 3.11073 12.207083 -3.9252806 -4.2286367 4.4923887 -4.9675517 3.2601705 -18.874851 -1.9046035 -7.5598326 -1.2966218 -4.654443 7.517106 2.079623 5.2759852 -5.981607 -5.702319 3.6996942 -0.6378359 12.681665 -0.67293626 -5.9734616 -0.04866524 -0.6225047 -2.1119647 4.827774 -4.9900107 6.920942 3.2564988 0.33569002 -2.3483038 -2.310256 6.7689824 4.3205414 2.9213798 1.7553217 3.292452 0.94854254 -1.3744524 4.763926 -8.965891 -6.903151 -4.4074244 3.8351214 -5.8533645 -0.7166594 -6.3745694 11.210761 0.10106565 2.4280298 -6.696389 8.514737 -3.8756447 -5.642797 -2.158124 3.2682595 -0.17987366 6.05667 12.098275 -2.8849235 -7.3038883 7.1538105 -4.5021787 -1.8047389 -4.4592915 -5.530238 -1.2190948 10.517084 1.8362131 3.193294 -0.76478857 5.915011 3.3636317 10.625946 3.6895256 7.4208417 -4.4305053 5.6888957 -10.092209 -0.59840745 4.793019 5.071213 7.0613914	Sphinganine-1-phosphocholine is a phosphosphingolipid consisting of sphinganine having a phosphocholine group attached to its primary hydroxyl group. It has a role as a marine metabolite. It is an ammonium betaine, a member of phosphocholines and a phosphosphingolipid. It derives from a sphinganine.
64980	7.0862517 4.7665777 -0.95574826 -3.515836 -6.9162707 -5.3225217 -3.7618787 -2.3668642 3.9471602 10.1768465 10.187168 -8.942603 -3.9408977 11.889761 2.886508 0.28270572 17.662426 -4.3435116 -10.567306 6.2048373 -4.501354 -14.296596 -10.419829 0.5493857 -11.046646 2.7785947 0.44931677 18.520397 -0.033090703 -8.5823765 2.78627 3.589332 -2.1644187 7.680792 13.678134 -1.1703336 -1.5364249 6.9766 -4.9957075 0.9947165 -9.054323 6.5455675 18.135548 -3.9923172 -3.2516325 -1.6465245 1.2445599 -0.82764405 -4.0907664 5.6506286 7.937795 -7.553134 4.6746016 0.2552058 3.7976308 12.656457 -0.7822368 11.411912 -1.5441065 -0.9370986 10.147085 -9.536554 -2.8693914 16.98107 -6.914596 -2.9986668 4.022667 4.188896 4.633829 -5.2488146 -7.8946147 2.0169775 -10.920113 -2.0291784 6.2431464 -6.9262166 -0.79051876 12.28924 4.622742 5.3419495 -5.3401074 -3.4124916 -2.3920956 10.486343 4.279845 -8.6584215 4.5504565 -5.403146 13.177466 -3.1271443 6.6256566 -2.2130914 -5.9231496 5.024502 -2.2879097 6.8359423 -0.43082216 3.413919 -7.688712 -4.7009115 3.23166 -13.031132 -9.058999 2.0085537 6.884637 7.6861672 -10.646081 -12.182801 -6.579331 12.821491 -10.024508 7.206739 5.575337 -0.8275871 10.133772 -8.723455 0.42711127 -0.8880048 7.1296644 11.138531 2.4504902 6.183751 -4.9604683 -4.0044265 11.527782 -14.689593 13.1000395 4.548129 -4.9306374 10.768473 1.4191551 2.8327787 -14.809035 4.733916 11.889536 5.7924714 5.5268316 4.1437783 15.354901 9.161311 -9.096765 -0.08301302 2.1738884 6.5631866 1.7266237 -10.369748 -9.422956 7.388664 -5.177116 -0.29494178 -8.244793 -1.6918553 -7.758105 3.9888246 9.147639 -1.6133252 7.0198765 6.123437 11.335991 -5.122878 -8.251473 2.4678977 -8.189556 -4.84292 -17.889915 -1.1559796 14.075726 3.120036 -8.841263 -4.575504 1.7589779 7.414616 1.8064114 1.9627995 -4.408585 -4.740749 -0.13419557 11.45719 -3.9864469 2.1912153 -5.7757983 6.155754 -10.692639 1.0529332 7.3973393 0.7808095 -6.824112 1.2830892 3.3361058 2.2999463 11.738628 6.8724227 7.572616 -9.5603695 5.9389515 1.9213812 10.887847 -1.3363562 3.4006455 4.213382 2.783113 4.919374 6.3117166 11.81266 5.3190017 5.5203667 8.25056 0.26935965 3.4543023 8.930811 0.54601216 -1.9996374 -8.994257 -9.835593 5.384156 2.6866395 -0.2802119 -5.6270022 2.4402406 4.7950916 7.27024 -4.6448903 -7.8723626 -0.10147381 0.54727215 -10.997341 -4.668058 4.1514893 0.45244542 10.551836 -1.9440703 0.52403456 3.8230581 -4.3549776 2.2696362 6.018258 4.483157 0.120312765 -5.1555853 -12.865412 -6.0484886 1.1664385 -7.1438365 3.3559325 -9.10374 -4.2645564 -1.6386468 9.014272 -5.4446473 -6.8402004 2.9012375 1.40913 -3.999005 2.9580674 0.22085889 12.433312 6.4108515 -5.3077936 3.1055331 0.72189254 -10.564243 1.8345888 -6.7120595 -0.43594286 -5.9578805 -6.508661 2.3297284 -1.4355131 7.4237595 -5.176637 -1.503733 -1.6570379 -4.1969843 12.437828 9.636999 -1.4864486 -5.6968784 0.52434987 -4.4747396 -7.9331717 -13.993853 -3.8737316 1.1663489 -0.72670984 -2.2053869 -8.239317 -15.192977 -0.510726 12.52627 5.1570334 7.0034285 -4.057378 17.204004 3.8513079 -6.093876 -16.678915 1.4091053 -4.60463 4.32403 8.243563	Platanic acid is a pentacyclic triterpenoid that is 30-norlupan-28-oic acid substituted by a 3beta-hydroxy and an oxo group at position 20. It is isolated from the leaves of Syzygium claviflorum and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a hydroxy monocarboxylic acid, a methyl ketone and a pentacyclic triterpenoid.
25164051	-1.9774039 6.107719 -6.118029 -3.6010323 -8.796972 -3.0814686 -9.457542 4.9161687 -3.2777832 6.4906173 11.706869 -7.8344173 4.4337173 20.44548 6.3755245 -4.620131 15.612725 2.0340662 -18.194736 7.2253695 -6.0568285 -2.290253 -0.6539824 -9.115158 -5.4639187 -7.07197 -0.99060357 17.393082 -5.2776737 -8.2364435 -2.0193615 0.59927 5.178981 8.449572 4.3370843 6.791654 5.690504 3.2779937 -0.12669799 -1.1438441 1.5786563 2.5260563 2.3101192 -11.100599 -0.42592564 -6.4375362 12.922521 -9.622948 0.606875 2.4022412 11.35328 -2.913735 7.429789 7.962042 -3.0584867 4.8976054 -6.3793507 -9.441781 -5.803096 -2.8296466 0.32911873 -0.65672606 -4.233988 9.626828 -3.1489475 0.7788005 1.350179 2.409658 1.5762765 6.1389585 0.24693277 4.869881 -5.6102743 2.776889 -0.73894733 -1.7541119 -12.669413 13.567113 14.602625 15.827876 -0.92839134 -3.210699 4.5788045 7.200832 -2.0293782 -2.2177753 2.8938017 -6.911302 15.936312 -7.3952475 -5.2109785 -6.5937343 3.4586673 3.35833 0.5633808 5.8009915 3.1250935 1.6965122 -3.4922175 2.4544172 -2.9655256 -7.5951037 -7.3943763 -3.0099416 4.6791534 1.7443062 0.8398588 -7.854246 3.154058 6.6876802 -4.538437 -8.322164 -12.040573 -5.222596 3.922782 -2.5432386 2.479746 -0.96135885 4.887199 9.065978 2.7683458 -2.6040173 -5.225865 -0.89537144 9.3611145 -12.912821 8.372759 5.8739705 -0.5977988 6.632308 9.182262 -5.634404 -16.11349 2.06347 12.734085 3.9532118 -1.8107816 -3.6662905 5.1172323 13.395643 -9.873415 -1.4392431 -2.910975 7.1982813 17.156906 -13.305209 -7.001354 4.8417144 -12.095517 3.1507049 11.625183 -7.8616314 -25.919693 10.102962 -1.3821585 -0.11786932 1.8068627 5.3648877 3.5040271 -13.008784 -1.520953 3.3418293 -9.502881 -4.2875757 5.7380495 -4.816848 15.443876 11.042612 -5.412821 -4.7160916 0.9024037 0.19317847 6.983861 -3.507958 5.4377484 -7.6159515 9.625473 2.6078935 -4.665892 5.0190663 13.112934 -3.1107712 -4.1779585 -3.4847407 6.498204 -4.999179 -16.32969 9.330772 -2.867945 -0.42596695 8.836304 -1.0021272 1.228965 -6.149872 -3.5140977 0.19812575 5.867827 -7.317334 2.3341906 2.6085835 3.8455176 -13.230959 4.1604123 2.723164 -2.5622354 4.0362306 -0.7847429 -9.264033 10.239705 1.9127835 2.4621649 15.480497 2.4136803 4.4689207 8.616645 1.8127307 -2.219966 7.3978186 1.9089254 0.08488031 6.409104 -12.394744 -4.9130864 -2.7551935 -16.476841 0.27181226 9.881979 -5.5519123 3.960775 -6.8304105 6.2031064 13.901367 7.4959965 -5.522247 -1.530082 -1.4105066 -3.3097045 0.7132232 3.0547366 -5.5224867 0.8540907 -10.671156 -5.7099376 -4.1678643 -1.5442437 -1.8347085 7.2590866 -1.268156 -8.761958 1.8529102 3.3120034 11.882287 11.917103 -2.0257928 -4.041871 -0.14975914 4.7413936 -8.853541 2.181174 -8.647896 -2.603364 -3.1935313 -14.000322 1.3401425 -10.509918 -0.42269152 0.29612535 0.99359536 1.7927314 5.8268747 2.070293 -5.5211205 2.5206306 15.225082 13.591006 -8.608776 5.497848 11.971337 1.2542408 -6.5286927 -19.409739 -10.642054 -16.936783 11.599382 7.6160016 -7.693158 0.70483816 -2.1120813 10.146631 3.643806 2.9557657 2.9405506 17.324036 -6.373662 2.8623114 -8.219404 3.3399148 6.4185395 0.33679152 8.738529	Asterriquinone dimethyl ether is a member of the class of asterriquinones that is asterriquinone in which the hydrogens of both of the hydroxy groups have replaced by methyl groups.
25208	1.1252991 1.5295248 -2.1088355 -1.0002861 -3.6853101 -0.162329 -1.7500186 -0.016345724 2.1544013 2.6656997 4.0184546 -4.3971734 -1.7183051 6.219686 0.6928423 -1.0668242 5.9241595 -0.74084294 -5.1135707 0.8380879 -0.58625925 -5.912097 -2.568137 1.255376 -2.6250105 0.050564066 -0.123614244 6.3548775 -0.6282837 -4.3928804 0.5413414 -0.016986318 -0.9991741 2.7079918 4.3359103 0.6788195 -1.1919713 1.7632045 -2.7112498 -0.15836185 -1.4548744 2.2217097 5.634399 -3.2542832 -2.0413575 -0.94355357 0.11257188 -0.1359151 -0.31448168 1.2597892 2.8600059 -2.6513898 1.3698815 1.2328812 -0.40249407 3.9986303 -0.9275782 1.332428 -0.82747257 -0.19608779 2.3578446 -1.6248634 -2.1716864 4.4404383 -2.7681446 -1.3688905 2.9051611 3.667192 0.06271261 0.16140273 -2.500267 -0.18750076 -3.6040266 -1.0603313 2.2612534 -2.4446127 -0.32171765 4.943984 2.6824005 3.781047 -1.0593921 -1.3708717 -0.4369637 3.5461066 0.83854175 -1.6103472 0.560391 -2.3786569 4.57415 -2.8946667 1.6158514 -0.5401618 -1.2568629 0.15318093 -0.67744863 2.7413502 0.6442902 2.3235407 -3.066513 -1.3958333 -0.36140043 -5.3239145 -3.2526224 0.8133625 2.9487712 2.3159733 -2.0816653 -4.2007885 -1.9808642 3.368208 -3.6864245 1.5274508 0.028397795 -1.718771 3.0212002 -1.104692 0.9243868 -1.7996415 1.6673908 4.770416 0.80003405 0.6283234 -1.7839948 -0.74078345 3.3695197 -4.25327 4.230853 0.6100869 -0.543314 3.3179924 1.8686577 -0.05113513 -3.6677637 0.3932175 4.6810064 2.1514418 2.2692482 1.9818276 3.5851843 4.754877 -2.4160914 -0.869875 -1.3092306 1.6711649 1.6047184 -2.4685853 -3.5863347 2.0510895 -1.7550031 -1.8695178 -1.3326098 -1.4969428 -5.4425883 1.1794579 1.6828715 -1.8748102 1.9722595 1.6309885 2.1559324 -2.5675027 -0.79535013 2.0939958 -2.3308835 -1.4331769 -3.594505 -0.37575126 4.600949 1.5191182 -3.30725 -2.5439925 0.9865634 3.1780577 0.1063429 -0.23788334 -1.9546131 -1.9180746 -0.22528422 2.5790644 -0.49571258 1.3579446 -1.4037149 1.1429685 -3.8366735 -1.3136075 1.4791497 -0.30735847 -4.294048 3.2050238 1.0602823 0.10777173 2.496744 2.5352948 1.5779629 -2.7894356 2.0367517 -0.3629095 3.5024948 -1.0234319 0.1110788 1.4199152 0.034732644 -0.89852893 1.0629196 4.3014235 1.1434935 2.5676608 3.3492084 -1.6540898 2.0638862 1.6671535 0.7409568 1.0578625 -1.7366549 -2.3564868 1.8334846 0.19746502 0.2735253 0.15060468 -0.37819493 2.0504456 1.9232773 -2.9750664 -2.2892268 -0.2132946 -0.22934724 -3.4955697 0.61899 -0.22586145 0.5425198 1.3567861 0.33094633 1.30337 1.7365468 -2.4051468 0.19536383 0.82942754 1.0455723 -0.8433746 -0.50745726 -4.850938 -2.3897343 -0.58321255 -3.1243417 1.0122764 -3.0109344 -1.8607894 0.48708552 3.2260866 -1.4203795 -3.115369 1.285325 1.1304357 -1.4999483 0.015637249 -0.85392267 3.1208415 2.205427 -0.9138113 2.037258 -0.99079114 -2.279101 -0.83907336 -3.1959705 0.82530224 -1.7945902 -1.6839205 1.2177788 0.51878834 1.2892663 -1.8209382 1.773295 -1.7408897 -1.2883594 5.894041 2.6666927 -0.5181923 -0.5667517 2.9237041 -1.0287498 -3.3665795 -6.419875 -1.7220618 -0.33069232 1.5514277 0.13710943 -2.115939 -4.5165915 1.3361424 5.197523 2.5710678 2.2996812 -0.23173642 6.4278126 1.5620788 -1.9374036 -5.2632356 1.5100299 -0.7707678 0.903646 3.8177443	Bornane-2,3-dione is a bornane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 7 and 7 and oxo groups at positions 2 and 3. It is a bornane monoterpenoid and a carbobicyclic compound.
4475486	-0.47641146 0.18100606 -1.0969784 1.6182724 -1.750365 1.6381799 -0.9913424 -1.2483758 -0.5142398 1.4034995 1.132081 -0.69746363 2.354 -0.8594748 -0.24811195 -2.0954146 1.3027421 0.06822693 -3.8639529 1.2953944 1.5375509 1.7497401 -1.6264083 -0.459753 -1.7038261 -0.19240853 -1.7344046 0.43718237 -0.6024823 -2.902198 -0.5857316 -0.03087139 0.39880544 2.247112 2.3603148 -2.3111558 -0.24882388 1.1299453 3.1188338 -1.1550931 -0.6219567 -0.86942565 -0.45147723 -0.34195513 -1.939249 -0.85874045 1.2114483 -1.6111434 -2.7025738 -2.1270301 3.065093 -0.19121045 0.5474755 1.6501956 -0.22521995 1.2518218 -0.7424954 -0.38906023 -0.47362477 -1.5350748 0.031480983 -0.45727742 -0.51471496 2.541267 -0.8177593 1.6124824 0.5312182 -0.16955343 -0.49907148 1.4027938 0.27533638 1.9328005 -2.6034522 -0.6506504 -2.5545797 0.7488937 -1.0301111 -0.7869951 1.271782 2.8309312 0.19991092 0.15215085 -1.3255789 4.949707 -1.8837017 -1.6456535 0.86963904 -0.7808726 1.7702821 0.8164663 -0.835706 -2.3317761 -1.045214 -0.076550275 -0.72019964 -0.11255424 2.3544612 -1.9967089 -0.8309893 1.3040477 3.225919 0.34225205 -0.8113877 0.933282 -0.30791023 0.8776681 2.327567 0.30881175 -1.0351171 2.2242112 -0.203634 1.6782719 0.5370766 -1.4912529 0.23792215 1.3571224 -0.31206086 -0.6906123 0.57558143 0.9339482 -0.10001108 -2.357852 -0.2347283 0.36434862 -0.16357657 -0.91039705 1.9700161 0.27854693 0.74924517 1.4494228 0.619516 -2.7107346 -0.79488647 -0.2660461 0.9098805 -1.5898482 1.0467278 -1.328889 0.85951203 0.21440712 0.0082166195 1.4218048 3.5597813 0.24213073 1.9251525 -0.46757427 -3.3033037 2.306018 -1.9435307 -0.5244058 -0.3010559 -0.9187059 0.1456958 0.9531043 0.8455255 1.078866 -0.6476414 1.5274389 -1.376323 1.0425186 1.1106541 0.33871195 0.35834235 2.3043518 0.5131727 -2.4878333 2.6615262 1.5534118 0.12830569 -0.93384457 -2.0068107 -0.17785163 1.2351321 -1.8784603 1.7661468 -1.0448585 1.8736479 -1.2349784 -1.0212146 -1.3857379 -0.3425693 0.6470181 1.0608991 -1.9176058 0.555681 1.1339787 -3.6652827 0.3640498 1.8867785 0.24732122 4.104331 1.5562813 -0.9722863 -0.75161546 -0.0062342286 0.45384312 2.1283882 0.1715218 3.376709 -0.16477963 1.1375967 -0.8376027 1.9370104 0.81115496 0.5433218 -1.6576091 -0.49279577 -0.747874 0.95969296 0.77292037 -1.3400767 3.6953466 1.1254746 -0.83926654 3.7165685 1.4381475 -1.6141462 3.5809927 2.1826687 2.257194 2.2316556 -2.522737 0.7743747 -0.72848374 -2.0588388 0.47316396 -0.7047903 -2.7251415 0.8174927 2.389186 0.0038069785 3.534904 -0.2278922 0.67665195 0.3101759 1.1641011 -1.5225075 1.1135643 -0.61913496 -0.63569957 2.245651 -3.3604326 -1.0439106 0.052319467 -2.3897784 -1.2466495 1.6360148 -0.693241 -2.6849625 0.47385108 -0.29223567 0.37805682 3.7993824 2.873684 0.89405483 2.086275 0.8623481 -3.0491867 1.0180607 -1.5678384 -0.99772906 0.23162408 -1.697634 -2.1151454 0.47458434 -2.1694288 1.9982073 1.2505059 2.0684361 -1.373385 -0.46709123 0.026492342 0.78290987 4.4642525 2.2739894 -1.9122231 1.4789069 4.816405 -0.17112462 -1.5286798 -1.5009074 -3.1060607 -4.4322352 0.21381167 2.097161 -0.6853443 -1.944228 0.48221546 -0.09403474 1.1002793 2.8878207 0.12037398 1.9557146 -0.17523254 1.4223499 -0.9179076 -0.19787177 2.1896863 2.6493149 0.3073191	Fe(CO)(CN)2 is an iron coordination entity consisting of two cyano and one carbonyl group coordinated to a central iron atom. It is a metal carbonyl and an iron coordination entity.
21676260	-4.2069354 1.623848 -2.6991162 -1.8485764 0.14265715 -7.079923 -5.067988 0.15527678 0.28448308 1.6033732 8.867596 -10.06842 0.71268153 14.081749 6.840832 1.1617588 6.0420303 1.0790923 -13.264964 6.3669024 -1.8606722 -6.2585063 -0.42932764 -5.8697014 0.03419207 -0.9293498 -1.6004144 11.56437 -1.5083303 -1.4920441 3.000654 -3.2784302 4.9640484 5.3498354 1.7238526 3.6030965 -0.58988404 2.753488 0.12391329 -3.3340201 -2.295912 2.8765523 -0.7535572 -7.453494 2.8065975 -6.8898587 8.482185 -5.5362606 2.6796002 8.195833 5.768404 -2.6271224 4.028941 5.2759113 -1.1861963 2.985007 -6.8460617 -2.6282814 -4.0657897 -2.494185 -4.23274 -3.0179594 -4.2737875 5.28566 0.51543564 -4.716223 3.1737869 2.1846275 0.1013459 4.5951004 2.2720504 -2.081591 -0.23241578 1.4845945 -1.3664299 -4.8220224 -8.396823 12.567744 8.740301 7.6615686 -0.32025528 -5.0741043 -0.23004979 0.2734878 1.08173 -1.5693039 -0.9434365 -5.1796436 12.673595 -4.522871 -2.2812715 -4.057532 0.0007351041 -0.902262 0.96220815 3.0733068 2.066241 1.1949352 -3.288628 -0.86171746 1.8248681 -9.080333 -9.614477 -3.4676378 6.374567 3.951192 -0.22466642 -6.655676 2.120987 1.4479848 -4.5184135 -2.620142 -4.394294 -1.1053525 8.980367 -3.8569217 1.6313189 -1.7079599 2.917643 5.759892 4.5954323 1.3845055 -5.750834 -1.6118743 8.994548 -9.850868 6.6678333 5.774442 -5.848564 3.295662 2.8957915 0.9213367 -9.554187 0.98687434 10.917789 6.571265 0.73879796 -1.7237277 5.246329 7.847888 -4.526334 -1.8932254 -2.7440734 4.3682795 8.868848 -7.181907 -2.0486164 0.89258784 -7.8789296 1.6496507 7.2136917 -2.3787818 -15.329198 3.2136762 -3.4936125 3.8149354 8.377647 0.69112694 0.6652153 -7.290382 -6.163697 0.8157018 -2.4162612 -3.2132618 9.213912 -4.752547 12.563939 6.679944 -3.3643372 -5.867352 0.90908587 3.0741625 6.830528 -2.8390837 0.875441 -2.6588118 4.221146 2.9407096 -5.7259035 3.4627733 3.5493593 -1.0354271 -8.762681 -4.201799 5.16276 -3.5468507 -4.5805216 3.5622435 0.6305161 2.3553224 3.2709265 -1.5523187 1.6841218 0.22872972 -6.1537232 0.7190591 3.7369885 -3.0223489 0.2711139 -1.1154418 1.7472217 -6.897686 3.276114 4.552062 0.6909618 -1.3780868 -1.9413159 -1.6766236 3.3165703 2.7097487 -1.6684816 4.9728765 0.47773308 -3.1980934 4.038951 1.6976501 -1.0921117 4.2187743 -1.2306174 -2.6178253 4.9067783 -8.996853 -5.9863954 0.43530184 -7.1619616 -3.4800966 6.905715 -2.793983 0.21800134 -5.3896704 4.5386257 8.266922 1.7792952 -2.2595587 -2.930219 1.803465 -2.4698317 0.8541397 -1.167525 -3.0758607 -0.22925341 -6.1953254 -4.681152 -0.20523344 2.7640014 -2.5435662 3.6418746 -0.19230774 -2.2152247 0.6763313 1.4371955 6.7747655 3.8846538 1.8049933 -4.6806617 -1.070708 2.2168825 -7.736752 0.66619134 -5.1125193 -1.5075222 -7.507603 -5.6564155 3.2395363 -7.4111576 -0.06436075 -1.0809661 1.7139361 1.4210479 5.1769958 3.336031 -4.7441373 0.18325621 10.174086 10.862431 -3.3085432 4.9458733 5.854495 2.365326 -1.3982362 -12.626065 -7.692219 -8.671648 7.6830525 7.9875174 -6.8702683 3.4990435 -0.2874415 8.543483 0.68374157 0.78922945 -0.04604277 9.513818 -2.1091812 2.586842 -6.068386 2.1169298 -3.1004908 2.62613 7.019089	Cremastranone is a homoisoflavonoid that is 2,3-dihydro-4H-chromen-4-onethat is substituted by hydroxy groups at positions 5 and 7, a methoxy group at position 6, and a 3-hydroxy-4-methoxybenzyl group at position 3. It has been isolated from various plants, including the bulb of Cremastra appendiculata. It has a role as a plant metabolite and an angiogenesis modulating agent. It is a homoisoflavonoid, an aromatic ether and a polyphenol.
71113	1.2689369 1.779179 -0.10455916 -2.7384434 0.44403914 -2.2701578 -1.6846782 1.5621467 -3.705112 2.3743973 2.6397388 -5.5013003 0.9855356 -1.2543411 -1.5106903 -2.8546686 0.17997572 -0.6592161 -3.6277215 0.4308261 -2.6258457 -2.234145 0.11181849 -3.572537 -0.5925298 1.1772798 0.68920505 2.8328047 -2.1302733 -3.6344244 -0.18915433 -2.003138 -1.1191105 3.0673912 2.4430892 1.4213057 -1.5955448 2.6792526 0.12912877 3.4304743 -0.94079524 -1.5978113 -0.33817852 -1.7912393 -4.031597 -0.021220595 -0.9236772 1.2342201 -0.050309047 2.7234235 1.7410915 0.927433 0.80465156 2.1311963 0.9539386 -0.9487964 1.7591335 -1.600147 -0.639375 -1.4109958 -0.79147893 -3.6105103 2.3475835 4.0425158 0.3449381 2.4524682 1.2649534 -0.64800256 0.73438483 0.6933259 0.2862581 0.47410223 -4.0995545 0.30017507 -1.3562319 0.33270037 -0.534203 1.7472173 0.47081435 1.7721747 -2.7371066 -0.31130528 -0.9145029 3.6817057 1.5906562 -1.4550729 1.39573 0.77312243 3.9575653 -0.48995227 0.33464134 1.7193006 -0.20171152 0.3324777 -0.16092719 1.1892194 0.05799617 -0.022004897 0.9355308 0.9057142 1.8460821 1.3928957 -1.8504316 -0.8295263 -1.7753662 0.96614134 0.17257088 0.41580468 -0.8878852 3.193235 -1.9630854 -0.5293654 -3.6669908 -0.120972164 0.8523365 -0.47863972 1.1729791 2.5645442 2.47084 2.661888 2.7339706 0.7212492 -1.5613468 -0.23258637 -0.06982279 -3.3776975 3.6096234 4.2634563 0.16366667 1.2864443 5.3621187 -0.9349748 -2.9668207 3.0623198 2.3311615 -0.61774915 -0.33572838 1.3535811 5.5272474 0.0629275 -1.614823 -0.6276728 -0.42942214 2.0740418 3.1696608 -4.3783994 -0.7484856 2.1190577 -2.1122057 1.3391894 -0.6146578 0.0748059 -3.6049447 1.545114 -0.22137961 -0.5352748 2.5700016 2.5700562 3.5475597 -0.91731787 -3.9447825 0.44686997 -0.9535227 -3.3837645 1.7732596 -1.4565609 3.3082309 2.488017 -2.59998 1.0776613 0.09863025 4.636036 0.10018689 1.6685655 -0.77676594 -1.0177089 4.287607 3.4357462 -3.6293752 -6.031745 1.4469368 -0.00045621395 -1.9053919 0.8361225 3.1368568 1.0649917 -1.5462197 0.6510502 2.3407698 2.7597463 1.5456787 4.44983 -0.66123414 -0.7873105 -0.8090292 0.32656837 1.7458118 1.9286118 1.176984 0.4386484 -1.7088026 -1.2470398 0.67495704 2.0519533 -0.32034725 -1.3194565 0.7603049 0.89923185 1.191209 2.0165102 -0.9586276 0.10203403 1.1002021 -2.2086287 0.80076605 0.7905303 -1.8469574 -0.7928982 2.1940272 -0.7817779 -1.0265341 1.3204029 -2.31546 1.9323412 -6.0166698 1.2589453 -2.1790502 -0.49109203 -3.009722 1.8172705 0.6233165 0.48984408 -2.2654784 -2.128731 1.7899914 1.3472497 3.6732507 -0.95697093 -0.83026826 -0.491368 0.20273376 0.888057 1.0578163 -0.2923138 0.68158275 -0.9275727 0.3527723 -0.39598888 -1.9923713 0.98910415 2.4673154 0.1521495 -0.74064565 1.9235457 0.47202563 0.31698275 2.5059054 -1.1465687 -0.564502 -1.0809556 1.1225171 -1.763634 -1.3109514 -1.5719813 2.7928984 1.8806567 0.9228275 0.005799949 3.0726619 -0.7218534 -0.88908166 -2.135195 1.025086 0.7954484 1.2622507 0.47265553 -0.30073 0.42556876 1.7052509 -0.8342258 -2.4698668 -0.25419536 -0.31811965 0.26604822 2.91353 0.71966577 0.73392993 -1.2575898 1.4124116 0.11940795 3.6905816 0.87756234 2.4069695 -1.9590768 0.004237622 -4.6174116 1.0976158 0.7258313 0.5034115 2.6556933	Valpromide is a fatty amide derived from valproic acid. It has a role as a metabolite and a teratogenic agent. It derives from a valproic acid.
24755559	-2.2166576 6.973609 -4.164196 -5.160803 2.6063871 -7.8174195 -9.562196 1.8421049 -4.185893 0.27553558 8.455247 -9.006567 0.80098796 8.047603 2.2914805 -1.8615075 1.526085 0.8420799 -13.387652 6.2076216 -6.6758113 -3.4712522 1.3192669 -7.53308 -0.06008981 -0.562328 -2.6528988 7.445097 -1.408817 -4.812537 -1.2018114 -2.4727867 5.7309756 5.523299 -0.4732149 5.703018 1.7530619 2.5256286 2.7559159 0.1952142 -2.506572 1.35027 0.6597753 -6.3497915 -3.0372915 -4.513696 8.160631 -6.054267 -1.4452213 4.7422557 6.470555 1.4105092 4.947304 4.5688353 0.6400535 1.4683535 -4.200481 -5.7613845 -6.6709013 -0.55268735 -2.7518225 -0.22340038 0.70336854 5.0418315 -3.5666356 2.2897816 0.44522184 3.7518077 -2.1588473 4.9908023 0.5616504 4.979611 -2.3773944 -0.5120685 -3.1824224 -0.3484864 -3.9683554 7.3789687 7.9454494 10.060592 0.78599507 -4.5869374 1.3245745 -0.6709066 -0.93173367 -1.1707267 0.21102369 -0.13529249 8.191104 -1.9956889 -2.5945272 -6.5215135 -0.8334586 2.614859 0.92027366 3.134404 -1.4569823 1.6147501 -7.3801303 1.0620488 0.13423789 -4.179585 -6.863989 -4.2934422 3.7698245 0.2620399 1.0409695 -4.3211236 0.9009274 2.1011722 -3.0738604 -6.6864986 -6.8087187 -3.245045 6.621699 -3.9787707 5.943269 2.2514615 0.83497125 4.8761015 3.414971 -3.7627616 -7.771294 -1.7943598 8.575972 -5.98176 6.9088855 6.031307 0.544193 0.40701243 6.7940693 0.04111653 -9.588577 4.4650292 8.1653 4.107358 -2.7155833 -3.898789 3.8268616 4.113873 -2.0652468 -1.261208 -1.2596736 3.400815 10.106874 -9.008796 -3.2549238 3.7030067 -9.580454 1.9037293 9.942669 -4.3305964 -13.085103 2.607399 -1.6112603 0.50754774 5.779795 1.147448 -0.8911882 -8.542204 -1.0819094 -1.5354267 -5.2113214 -4.2331343 5.7725286 -6.115813 14.385863 5.076908 -3.7757642 -2.483323 -1.7895974 -0.735077 7.614237 -1.5084623 3.9291208 -5.3733764 7.098829 -2.364424 -6.360951 -2.13002 8.724418 0.029100567 -5.4695215 -3.0366712 7.3785944 1.2676824 -9.764899 4.1051245 -0.5770108 0.33380267 10.756469 -0.36336207 -1.069356 -4.90479 -6.3203874 -2.928802 3.0139222 -2.14723 -1.1783028 -2.9784493 1.7875991 -10.962849 2.9081955 2.4628186 1.4468194 2.1911488 -0.67737937 -0.97684056 8.767259 2.347274 -3.3466964 9.013554 3.8825603 2.891794 5.2076178 3.8694818 -4.0973954 2.9603229 -1.6065009 -1.90464 4.286942 -11.8396 -7.22877 -2.4359543 -9.255226 1.0774505 6.4482894 -7.2169986 1.2708675 -2.6937008 4.249995 11.953544 1.6454893 -4.7854223 -2.0045352 2.1576898 0.4922968 0.7587645 1.0887549 1.7917522 0.9687327 -7.005266 -2.2573388 1.1694465 -2.5881848 -3.750905 4.6063867 0.7383059 -6.470217 1.260003 1.8720614 6.2705665 4.215474 -2.095611 -5.7823305 0.11833134 5.477613 -4.000655 1.9929141 -7.2946405 -0.98550737 -3.2814844 -5.9633226 5.7200165 -5.8331676 -0.514169 -2.664608 1.3845524 2.33253 4.6598606 1.4469349 -2.940034 2.9089975 9.3132305 13.545161 -7.0924907 4.297194 5.9833264 -1.2719386 -1.0186607 -10.681596 -9.177968 -5.4843936 9.1766615 4.608049 -1.1602056 6.5913496 -1.6210508 5.041647 -4.1564546 3.4094427 2.7318962 6.1910195 -6.108533 3.493298 -3.7419055 2.380223 3.770084 -0.44178796 4.912415	Methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate is an alpha-amino acid ester that is methyl alaninate substituted by a 2-(2,6-dichlorophenyl)quinolin-6-yl group at position 3. It is a member of quinolines, an alpha-amino acid ester, a dichlorobenzene, a methyl ester, a primary amino compound and a non-proteinogenic amino acid derivative.
4500	-3.9854767 5.0840015 -0.06299767 -3.299633 2.150666 -6.207772 -7.8719287 0.7805793 -5.909364 2.0976026 6.4198437 -4.830493 1.9970925 5.635544 4.189534 -1.7844888 0.057034895 0.14465989 -8.528445 5.614809 -4.1889634 -0.77507114 0.29561695 -7.1189833 -1.6087052 -0.19662492 -0.6734736 7.5118194 -1.4234364 -4.801879 0.24806072 -2.8249207 1.5948478 3.0781226 -0.19416139 5.1626267 2.737744 3.0759754 -1.1972885 0.060203083 -3.2132425 2.470279 1.3204238 -3.6562066 -2.1768665 -5.9350452 6.1650567 -3.8307266 -0.18662034 3.7064261 7.247422 0.071629524 2.7222762 0.9036616 -1.5819868 -2.1054277 -0.5458391 -2.7669673 -4.812444 -0.76728797 -2.329504 -0.45701298 0.5931704 4.6426716 1.1215287 1.096616 -1.1402005 -1.9414886 -0.52063006 2.4261212 -0.8955618 4.5013046 -2.0465317 3.2596376 -2.5167904 0.635419 -4.278283 6.9378257 3.6248388 7.1279073 0.23605935 -2.458681 1.0718062 0.6519965 -1.7996503 -3.709125 1.5255493 -3.7924707 9.944804 0.2364485 -2.1834552 -6.4208055 1.5462536 2.321438 2.5730917 2.169938 -0.7831016 -0.03678237 -4.467419 0.5452455 -1.1609387 -1.8718013 -4.3733587 -3.8012831 1.2106032 2.4359927 0.15134726 -5.53174 1.8340852 2.5503328 -2.3507879 -6.4489 -6.5564203 -1.7333612 5.596814 -3.498425 3.2333403 2.680818 -0.81335586 3.582393 1.8658347 -0.12202334 -4.0581765 -0.072740585 7.1553493 -8.352549 4.7524176 5.382458 -0.52552617 0.95111674 5.917297 0.08536505 -7.157287 3.392106 4.2330394 2.2520425 -4.039907 -4.5950217 1.6332891 2.5638416 -3.0924337 0.0096761435 -0.3279446 3.26782 9.69126 -8.377247 -0.29331523 1.1092052 -5.595672 3.076884 7.8086457 -4.9766483 -10.442765 4.0779514 -0.57582927 1.2268015 3.1881876 -0.26982665 2.661845 -7.5535216 -2.891741 -1.3983519 -3.982969 -3.5715957 5.7922516 -1.3547429 8.902926 5.1034684 -3.3057218 -2.8991897 0.0059375614 -0.75406754 4.687469 -0.33240327 3.6580617 -4.398606 5.3663235 1.0743829 -9.091254 -4.2743053 7.1851354 0.10430551 -3.9830935 -0.4136697 4.9245486 1.6030349 -5.992002 2.537988 -1.0199449 1.8312185 4.2930427 -1.5072591 -1.189507 -3.216729 -3.9263837 -1.636812 3.1563501 -0.3496384 0.3274887 -0.35104537 1.4137278 -6.885944 3.1793876 3.7979467 1.6213539 -0.54036254 -0.12961224 -0.63758326 5.0025964 3.4313507 -1.4299505 5.018071 0.6550528 -0.07339352 3.246654 1.5723556 -4.09559 4.54573 0.89654094 -2.6666667 4.0056047 -7.0184426 -5.0975904 -2.0101478 -8.167935 0.27250254 5.710481 -0.43550283 -0.19236185 -0.41595525 0.92466664 8.696368 0.48213744 -2.7256143 -0.40860894 -0.032205775 -2.5325012 0.7424545 0.21638615 -0.068653494 -0.08540289 -1.911699 -0.55823594 -1.2513744 0.47734836 -1.8012911 1.7311585 -1.9690677 -4.9208765 3.4433565 0.3912866 5.623704 5.973615 -1.3556093 -4.8941784 -0.7828056 2.6301873 -4.307959 -0.03252469 -3.5530634 -1.679306 -1.9434533 -4.863057 1.5837662 -2.9163764 -1.1069714 -2.7733676 1.6075921 1.5070492 3.6373775 1.771301 -3.9711692 1.3879791 5.6527658 10.506207 -4.1829896 3.083133 4.2891254 1.5431862 -0.62683576 -7.363139 -7.2444344 -6.885443 7.0473924 5.852767 -0.9671632 4.952056 -0.5495324 4.3445854 -1.6142893 2.934743 2.9779696 6.180487 -3.8067894 1.9975415 -4.4813747 -0.2458269 1.0288686 0.8403809 5.3201914	Nisoxetine is a secondary amino compound that is N-methyl-3-phenylpropan-1-amine substituted at position 3 by a 2-methoxyphenoxy group. It has a role as an antidepressant and an adrenergic uptake inhibitor. It is an aromatic ether and a secondary amino compound.
5922	-1.9722848 2.527371 -1.9050758 -1.3341014 0.28314358 -3.6853151 -3.2740858 2.0290525 -1.1150782 1.6470007 1.2883202 -2.6275988 0.54123515 1.4495091 1.6698434 -0.1951415 0.38364005 0.88309 -3.3365672 2.2918928 -2.3221083 -1.2187922 -0.05390721 -2.948566 -0.00787963 -0.39161575 -1.0925438 2.5604932 -1.6246912 -2.9385152 -0.09529023 -0.70390147 2.0741458 2.0355654 -0.14911774 2.4841177 2.2222173 0.8161967 0.5558205 1.0859742 -1.562065 2.2116451 1.3398612 -1.044397 -1.5449721 -1.376015 3.0270553 -1.5481529 -1.4117196 1.188885 3.1827219 0.042921618 2.0777762 1.4482149 -0.39662832 -0.40121955 -1.6631778 -1.7787673 -1.5555693 0.023437507 0.537934 -1.7784785 0.44911093 1.1535562 -1.9715037 0.9625124 -0.11960041 -0.15546018 -0.28739396 1.1796755 0.29500318 1.570463 -1.3310231 -0.13009015 -1.6219075 0.15006283 -2.9503531 1.2620429 1.8801482 2.775497 1.1259587 -1.3023171 1.4592232 -0.24247594 -1.0869282 -0.9312599 0.3733303 -0.69002265 2.212157 -0.20168297 -1.7766955 -2.5035582 -0.09205507 1.1702793 0.2776016 -0.047744844 -0.43363357 -0.17053795 -2.98606 -1.4563072 -1.8821641 -1.222331 -2.2181242 -2.3521857 1.1214061 0.34920752 -0.78307825 -1.7087058 -0.47368482 0.9365912 -0.18188736 -2.2949235 -1.8446541 -1.9176456 2.5048954 -1.7773371 2.422499 2.383934 1.1530787 2.1513357 0.17324935 -1.2118547 -2.1535358 -0.7153142 2.9202428 -1.3630667 3.2468824 2.5337467 0.6223058 0.41158307 1.8103511 2.010908 -3.546586 0.67737293 3.0171292 1.3688213 -0.963978 -2.4630308 2.0837712 2.4265356 -0.03815116 0.5751555 -0.045644134 1.213833 3.628091 -4.550738 -0.79078794 0.74164796 -3.4093566 1.4246999 3.5773528 -2.1103308 -4.445056 0.4684082 0.5997429 -0.7749815 2.190539 -0.23836733 1.3517264 -2.9855354 -0.35291255 -0.51123524 -1.5006464 -0.8249574 1.4577436 -2.7838879 5.020327 0.9859547 -1.83554 -1.4540021 0.10117852 -1.8495315 3.3065171 -0.04456677 0.95706093 -1.6702094 1.7121027 0.29523793 -1.6987586 -0.3328001 2.8906882 -1.0875053 -2.5905316 -0.4322961 2.5454679 0.38106805 -2.8466556 0.86264515 -1.2461046 -0.06247223 5.244518 -0.90930945 -0.030658111 -0.53968704 -2.2470138 -1.2021222 1.742219 -0.3383291 0.010135571 -1.4246566 -0.31618103 -3.7100627 0.15785702 2.3787327 -0.76488906 2.0004568 1.6364657 -0.3946588 3.8641434 2.5070558 -0.1146134 3.2590146 1.7693027 1.3618066 2.6513863 0.7224209 -1.8891922 0.40380904 0.22004719 -1.2686911 1.1803782 -3.6426044 -4.3598547 -0.7225648 -2.603632 1.1356081 1.8104968 -0.23817804 1.1094387 -1.2589207 -0.40463015 4.0253363 0.39770156 -1.4574798 -0.43490583 1.480331 -1.0472419 0.33839768 0.20592916 -0.097008936 -0.2722334 -2.1820996 -2.6065698 0.82846105 -0.12523775 -2.3747666 2.9879003 0.88159263 -2.8661542 -0.061421607 2.2973018 1.8469344 1.5412824 -0.89852643 -1.9224889 0.7354573 2.2560067 -2.2766159 -0.3317882 -2.0692897 -1.0848861 -0.6373677 -1.9928391 1.7538252 -2.8192034 -0.81934017 -0.90021724 0.051203817 0.7063538 1.3842639 0.09297322 0.07610929 1.857129 4.0316825 4.871342 -2.0908885 1.2046828 1.414215 -1.4795947 0.42881402 -2.201015 -2.151084 -0.3398646 2.4892824 1.4166243 -1.9370576 1.6825157 -0.9888236 0.41775286 -1.0279247 2.6695647 0.814453 2.0264862 -1.3474096 0.31294918 -1.8389329 0.8600211 -0.16401696 1.6935961 2.1153004	Isonicotinic acid is a pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of an isonicotinate.
11954006	-2.92622 15.511572 3.3158908 -5.4493194 2.9772656 -38.32225 -6.415957 5.4173355 11.426127 6.9868536 12.058208 -18.740263 -8.898309 23.978928 16.263584 -5.540901 13.122063 -8.459017 -46.038944 21.402546 -12.668048 -24.65793 -12.242841 -16.884302 -9.613682 1.4609692 2.6782198 19.282196 -2.9623525 -10.475145 0.8465231 -3.4256752 9.165885 13.890545 23.56774 4.319804 -2.4801416 15.001794 4.624616 -2.0413582 -15.864883 7.5979524 -2.7518573 -8.31803 -0.9062054 -2.135171 9.599643 2.9807053 0.15546033 33.059032 18.13362 -1.8717865 12.83596 6.6180425 14.536914 2.0336459 -13.770771 4.2373786 -8.262582 -2.59547 -0.58761966 -10.330862 -2.9201767 8.051526 -7.914321 0.5477645 4.6655445 6.447521 -2.530898 -5.100248 5.8054852 4.7820973 -11.914545 8.690663 -3.65558 -14.058351 -30.449497 29.841457 9.558986 14.144235 -7.395231 -15.158129 -5.3241124 2.5864704 6.110888 -3.446187 9.200786 -0.008987308 22.07783 -11.1858 -2.0862336 -12.590883 -1.1012588 3.2256312 0.79040337 -7.7643642 12.572426 2.7806983 -9.760748 -3.127626 10.307932 -10.072873 -26.04232 -3.583915 18.125652 9.101748 0.24580994 -5.593127 6.5269074 2.727291 -13.749411 4.279026 -0.0050521493 -5.2907352 28.759726 -17.252289 -3.1554906 4.83337 16.66185 20.215809 17.630852 2.8645897 -21.195 -9.333292 18.99234 -34.31564 24.342136 18.901209 -20.126486 11.505312 4.0676847 4.920911 -24.123346 18.307228 39.244606 14.305557 4.2770247 -11.569834 20.652393 26.361462 -12.706439 -1.0785162 3.0052304 12.090705 42.50366 -19.016102 -11.305725 20.179628 -22.87234 3.5403504 24.59718 -0.7988218 -29.795204 7.435803 -6.6068826 11.896697 27.591732 13.118046 23.679628 -17.580725 -24.534569 2.1478164 -10.934536 -5.9747996 20.833025 -6.1613436 50.20193 15.901297 -14.932487 -7.1649785 9.60416 17.368782 19.027878 -5.6971765 -1.0415782 -0.11917943 21.245329 12.083549 -10.397784 3.2983294 -4.8656487 -0.33073664 -25.710325 -5.187478 6.7988906 -6.6654696 -4.905506 -7.124018 0.4472441 -0.5121138 17.381266 4.929433 3.8482087 8.911962 -7.961194 8.3906145 10.078658 -1.0796177 -0.40136927 0.108485594 3.1469958 -14.909111 9.620612 19.543678 6.526257 -2.8967109 -5.0766068 -3.527692 7.8357773 12.574571 -0.40328553 5.8643556 -7.434999 -5.5315223 0.18052392 12.05921 -4.354705 4.089954 4.2352557 -14.164722 -0.96792376 -13.141491 -10.728849 7.241352 -13.6303425 -11.958346 -1.7678833 -0.16367629 8.924544 -1.3919907 6.9580607 17.767292 8.518138 -1.5797923 -10.374869 -0.53935695 10.964292 -0.019398734 -17.535679 -11.904269 -4.1174464 -10.5154295 -6.5888786 -1.8648773 12.895788 0.7639192 4.9122477 -9.502134 -7.9574647 1.2431579 5.481649 13.763871 -4.4265532 6.564626 2.6604803 9.398024 4.8751397 -26.0153 -7.2773147 -5.75666 -10.156176 -14.974742 -5.1776423 4.4217443 -9.024464 -5.556985 8.5788555 6.4543643 11.528345 5.157167 6.376285 -2.9208906 0.48586565 15.859613 31.063206 15.7384205 4.865281 -0.29578152 11.502067 5.962079 -10.548132 -14.192296 -5.846076 10.002638 17.735577 -16.102232 -0.49997866 -6.9000673 24.203184 8.125177 5.2125716 -4.335328 29.976078 -3.281501 9.205175 -22.613594 1.7870133 -8.337952 12.792755 10.278915	Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside] is a trihydroxyflavone that is kaempferol substituted at position 3 by a 6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucosyl moiety via a glycosidic linkage. It is a member of flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]s, a trihydroxyflavone and a cinnamate ester. It derives from a kaempferol and a trans-4-coumaric acid.
46926263	5.6460996 21.403116 3.7620957 -6.793287 5.5501184 -26.175507 -3.0965788 15.155674 5.555168 13.417122 15.779024 -13.778585 0.20828694 9.088772 6.4173265 -8.709278 9.671306 -0.812587 -34.515827 15.971244 -18.696198 -18.05584 -19.222418 -17.02711 -17.132849 6.5535564 5.5296125 19.19858 -7.8852854 -15.299878 -1.0479707 0.18850154 4.354821 17.218447 20.703167 8.858515 5.003035 18.667673 1.4012327 3.8255417 -12.060891 2.061449 -5.4638944 -8.2657995 -19.908426 0.94520605 7.2341433 0.32820156 -3.150237 9.858413 20.50393 -0.14846316 11.983835 12.045618 17.990883 -4.6123953 1.5931621 0.08840512 -7.636716 -13.88181 4.955144 -11.782289 11.693679 17.188131 -6.968636 -0.32492593 6.67717 2.4393067 6.693549 2.6401672 2.5027127 9.095178 -22.050446 8.698727 -1.349721 2.3224494 -19.88065 9.956485 6.5551543 7.579325 -8.792845 -10.236812 -1.0337512 10.24831 2.3176801 -3.3367832 9.892674 6.743223 16.251404 -11.158346 -4.9119053 -1.9246328 8.257382 4.873508 -6.5658736 -1.2421818 14.390264 -3.5417602 4.6857347 2.3575912 10.392863 8.073331 -12.885038 -2.9150598 -0.7518465 -2.0057752 0.66039664 -0.7317726 7.4433866 21.550966 -17.747139 -4.7487097 -13.472289 -3.9685233 13.274954 -3.228028 -3.8812768 3.7258835 12.886484 14.6356125 17.414661 -1.7413716 -23.532253 -0.75216067 11.953854 -22.737411 29.56644 16.080688 -5.944102 21.215763 12.882439 0.6673032 -18.890627 19.49113 27.961885 -0.049769655 7.588484 -0.14686115 29.360153 17.96354 -0.87257165 -5.201387 5.1213655 17.460234 27.925875 -25.12273 -8.203405 26.771118 -24.62713 3.7486336 15.656996 -0.39725342 -25.08368 4.443074 -6.9498715 5.723612 20.032072 21.26941 25.610344 -13.313404 -16.558582 2.0080056 -21.560516 -9.818897 9.063778 -12.203684 31.667986 12.925324 -16.391996 -2.3290985 6.508481 12.1567955 13.086578 -5.6847124 1.224449 -6.048822 25.852455 9.767474 -2.2010362 -3.324998 2.3175266 -4.021529 -8.359526 -1.239674 16.389032 2.3157377 -3.162888 -4.7495055 2.066301 -1.579216 17.069147 12.058575 4.9602866 -5.7097692 -4.4397707 9.036307 5.4251003 -3.7609963 -1.8195145 -2.2062244 -8.447466 -9.615387 12.596871 16.640251 1.9392848 2.719963 3.1785076 -4.105225 12.985543 12.868088 4.5593376 6.127382 0.95795757 2.41818 3.6372986 11.079986 -6.2497725 6.9618006 13.545083 -1.2401898 -3.7861354 -6.56817 -9.797824 9.9030075 -17.148643 -9.054669 -6.478133 3.2166507 1.4811152 -1.6255394 0.29696047 12.842317 -7.486592 -5.8255534 -1.2443326 1.7983062 18.109404 -4.6801863 -5.209241 -6.599517 5.547186 0.39875194 -2.45729 -5.0722404 11.641612 -2.906121 0.56912875 -8.694293 -4.6353555 -0.31219274 15.870705 8.158741 4.402916 1.2743152 -2.5833175 7.5379095 6.715043 -20.97297 -5.5036554 -3.6616669 -2.9751718 -10.816017 -5.41685 -2.3106468 5.18252 -3.1451612 10.94649 2.938658 9.107681 -7.775367 -0.823486 6.347734 14.008355 -1.2487935 21.440699 7.3819594 -3.8604789 -12.450694 -0.9222177 1.8486586 -0.10124785 -4.227484 -7.173586 0.6540658 12.150201 -9.875687 -0.069654785 -6.9021115 10.252438 -4.587144 15.032575 -5.444369 15.245806 -6.21166 2.1592383 -17.119183 -2.2633815 8.366454 7.993151 7.6546206	(Z)-2,3-dehydroadipoyl-CoA is a cis-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the enoic carboxy group of (Z)-hex-2-enedioic acid. It is a cis-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a 2-hexenedioic acid. It is a conjugate acid of a (Z)-2,3-dehydroadipyl-CoA(5-).
12314884	2.0731423 6.6124444 -1.8186026 -0.935449 -1.2871628 -7.8350897 -7.8679237 -0.04871221 -0.74911577 2.8423963 4.584086 -5.583381 0.02717077 12.902972 3.032293 1.3403126 7.814116 1.5202307 -8.190023 6.6998367 -3.4199634 -2.0682712 -4.168746 -6.6515164 -2.9068515 -0.45657054 1.0227491 10.0609455 -2.3971267 -0.53754574 -0.6795829 -1.6269906 2.9955575 4.6801014 6.4060802 -0.17870805 0.48897824 3.271218 -2.0221286 -3.429112 -1.0731915 1.6470478 3.348204 -1.4848489 0.19240147 -3.9675112 4.160006 -1.3424684 2.2258208 3.7735522 4.534757 -4.361106 3.1531172 1.4490346 -1.6528918 -0.67415905 -4.555045 -1.813126 -4.197479 -1.2268759 -1.4654124 -0.24561037 -3.8743725 6.16437 -0.93094367 -2.1927917 -2.1594403 3.0458586 -0.03880121 -1.5534408 0.33615163 4.87398 -1.2127334 -1.8129016 1.3262397 -3.9503303 -7.900776 10.944861 6.8593245 5.9808106 0.6078932 -3.5331888 0.174088 5.0235558 -0.79641235 -3.2898335 2.3746865 -3.8038094 10.144876 -6.445236 -0.0815397 -2.6192513 0.38882142 0.19735958 -3.1273124 2.5783215 -2.3028352 0.13406812 -5.1522512 -1.1471189 1.2787964 -7.1134615 -9.2970915 -1.4522905 7.381941 3.2733722 0.0024752691 -4.72547 -1.6277292 3.6444368 -2.128763 -1.8020773 -0.06535354 -2.8573744 10.567288 -8.27642 0.3308397 1.4375031 5.4484286 6.972211 2.722597 0.5579577 -6.076239 -0.7388042 9.006112 -9.655591 9.060874 4.779322 -2.6205006 4.9821024 4.1349907 -0.9193264 -9.702769 3.1483572 11.7541895 2.6291203 2.6644607 -0.8466439 4.0238085 8.898464 -3.2388747 -0.8147783 2.1275399 5.542966 7.8715343 -2.4925094 -3.1846979 5.5486903 -6.243935 3.2565806 3.8130372 0.20277312 -12.830914 0.68145096 -0.3381439 -0.9940472 5.70762 3.1712337 4.3823667 -7.5173945 -7.4865417 1.4915396 -4.67383 -4.0544095 -0.26980877 -4.415106 10.69357 4.5366354 -3.017788 -2.1410964 -3.5569408 1.7092317 5.7220263 -1.5290651 0.42590898 -0.61223686 1.5001329 4.839556 -0.6176038 4.7422915 3.217136 0.6247498 -6.176876 -3.354878 5.0180864 -5.6415486 -3.3742003 -0.73847884 0.5649865 2.5856028 8.140947 2.295668 0.81855756 -1.6310631 -4.635439 4.408505 5.404124 -2.6571875 0.48495302 2.4513128 6.6448455 -5.4361587 3.843694 2.3465807 4.3855243 2.5040476 0.69137025 -3.5468183 3.5910466 3.137759 0.86142284 4.04913 0.13902712 -2.0490735 4.1674614 3.241404 2.2824209 -1.2268113 -3.0525303 -2.737178 3.0921688 -8.138949 -2.564022 -2.2250729 -6.1288786 -3.6622229 0.5654831 -5.533721 0.630531 -0.80579245 2.8207312 2.602485 5.0317063 0.045550466 -1.0647938 0.7506544 0.5891094 1.8002986 -1.3779773 -2.4877589 -0.321414 -8.208237 -4.661135 -0.66109014 -1.3340362 -1.1898165 1.5259155 2.3888874 -1.0925955 0.6426561 4.251693 5.2383957 0.3863999 0.5976459 -0.3954519 1.0310466 4.666152 -8.263181 -1.7276987 -3.8121414 -2.271838 -2.8884494 -6.57715 0.7356816 -10.101455 -0.9990357 0.26152825 -0.44307357 3.3065472 3.2016623 0.3556059 -2.552256 -0.7472721 8.404551 7.5218396 -1.3893409 2.9159462 1.218326 -2.0329785 -4.979983 -9.515509 -4.109481 -5.429251 2.9373047 1.5208256 -6.373213 -2.0071588 -0.33830065 7.454135 1.0563164 0.22479436 0.40553468 9.892135 -1.8549577 2.2075691 -5.113934 2.4355032 -2.407176 2.474282 4.4818187	Sarpagine is an indole alkaloid that is sarpagan bearing hydroxy groups at positions 10 and 17. It is an indole alkaloid, a tertiary amino compound, a secondary amino compound, a member of phenols and a primary alcohol. It derives from a hydride of a sarpagan.
90658883	0.67755747 7.9791083 4.683766 -2.2259965 0.40758634 -13.354288 0.047035255 1.7944585 5.9977703 2.918868 3.334818 -4.1949487 -6.1366887 4.3337283 1.7163053 -2.3795128 2.0860815 -2.9827023 -14.964749 6.939819 -6.478077 -8.652821 -7.1434274 -3.9780543 -7.037083 1.9699929 0.46674496 4.164107 -0.5455447 -4.3260217 0.59326285 -2.1968606 0.4559177 5.0802336 11.647732 1.7220148 -2.2131717 7.1733108 0.17276621 -0.09334346 -7.559698 0.28107846 -2.2021413 -1.9986297 -3.6349988 1.5087029 1.4395334 3.5405762 -1.7365263 9.455067 7.5273128 -1.5134774 6.304459 0.63881737 9.247696 -1.6156518 -1.135803 3.6437833 -4.361234 -2.9406424 2.239674 -5.7930865 2.4724388 4.79121 -1.746121 0.66189915 3.341624 1.2133033 1.3314781 -4.1588798 0.114530236 4.6160665 -5.898408 2.294439 -1.1551372 -2.2725031 -9.529771 6.9911003 -0.5175482 1.8434367 -4.4829826 -5.207232 -3.1281393 0.5183918 2.0257788 -0.8944986 7.9863667 4.25153 7.0476685 -2.0153072 -0.8261769 -1.0549164 0.34168494 -0.44203967 -2.1460779 -0.73585224 6.5453324 1.9036317 1.6281489 -0.64202535 7.201245 1.6734687 -7.504527 -1.615428 1.0001435 0.26342976 -0.036731213 1.2605106 2.714236 3.675654 -5.6267757 0.6874815 1.0009581 -1.4414442 9.891727 -3.4453683 -3.9411638 0.6851413 6.594936 4.0955787 8.465323 1.4068649 -11.317653 -1.1963743 3.302042 -11.964916 10.306493 8.040251 -5.4044385 5.810581 1.5964391 2.2833543 -7.052286 8.527245 13.367213 2.2260156 5.381749 -1.3121164 11.520517 6.636413 -4.525964 -0.1449703 2.0053139 3.9498446 14.570227 -6.775773 -3.3901725 12.105753 -8.077095 2.1223676 6.945232 3.0089874 -8.147511 0.41190106 -0.14932594 4.769381 10.427997 8.2908535 12.087203 -2.9288988 -9.712093 1.424931 -5.9838367 -2.5373151 4.021652 -3.1909828 16.060135 3.3083086 -7.3441386 1.8883779 5.8267183 7.802928 4.6987844 -3.0452487 -2.5528145 -0.7091622 10.498653 7.2835674 0.40248057 -2.8898482 -5.4982934 1.3247548 -6.081652 -0.28253657 1.0874748 -1.7070224 3.5730088 -3.7795153 3.090991 0.40026748 4.486269 6.847741 1.2025299 2.6969564 -1.9729574 3.7818332 2.7054358 1.1830935 -0.83254457 0.34936967 -2.6967106 -1.0181342 5.2935023 8.879373 4.367081 0.41725922 -1.6026706 0.79058236 1.8053147 6.365886 0.68991137 -1.9511887 -4.989297 -2.2559562 -4.483364 3.6897693 -1.1731535 1.9606069 7.3847694 -2.8232195 -2.769767 -1.5649036 -1.0771148 6.4872265 -4.5801177 -6.5082946 -5.196748 1.4439048 0.74037147 1.9683647 0.5859773 3.463236 0.3166929 0.705984 -0.52940494 -1.1710203 8.78464 -0.9020593 -7.009209 -3.029076 -0.47770822 -1.6201698 -0.37606955 -3.2685938 8.233599 2.044805 -1.0442984 -2.531415 -0.279641 0.19478679 3.0656228 1.7017003 -2.0747893 1.5177441 4.470491 3.4527628 0.6045063 -9.743106 -3.5556746 2.1074178 -2.6751347 -3.1908967 3.364378 -0.5970537 3.6789331 -2.9682796 3.2740345 1.1625175 5.3078623 -2.8124287 -0.08840676 2.216518 1.8800471 -1.8863719 10.863806 11.373638 0.18168613 -7.740567 3.4712203 3.6198294 2.6431744 -3.521936 -2.00142 -0.88744754 7.495644 -5.369465 -2.2311945 -3.6251297 6.36084 1.7832009 4.703755 -2.0490437 9.750975 -3.1373014 3.1873364 -8.164272 -3.3275588 -0.16132364 5.4353375 4.111254	2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate.
29145	-0.3816755 1.1651433 0.028655767 -1.7188876 -0.33205086 -4.2652 -0.36514154 -0.09748763 -1.0564623 0.6631803 2.157079 -2.9583824 0.5592754 0.05463475 -1.1865368 -0.88357335 -0.17739077 -0.2007217 -3.6512666 3.3372636 -2.0841544 -1.4660724 -1.5166394 -2.4081244 -1.387051 0.35499412 0.21102309 1.3381664 -0.60670674 -1.8573542 0.37776238 -0.9148849 0.22020946 2.4461117 1.7332587 0.6806613 -1.4172573 2.5185156 0.7732573 2.2579885 -0.24754804 0.19711462 -1.5637045 -0.26099342 -1.8520755 -1.0092304 -0.99951637 0.6544554 -0.80385303 1.7639997 1.5285325 0.18913734 -0.538608 1.1068611 1.1634027 0.052169807 0.63138664 -0.47218204 -0.7582628 -1.2398683 -1.3246745 -1.4496547 2.1595786 3.4208634 -2.0799055 1.1707964 0.64615536 1.3148551 0.35260707 1.1253735 -0.22569136 1.9591947 -2.9060664 -0.19165911 -1.3214476 -0.2875453 -2.2263994 0.9815213 -0.37374127 2.9631433 -2.33541 -1.0083089 -1.175463 2.218974 1.8433118 -1.3815299 0.07950431 0.96969163 1.4549109 0.7264872 -1.1331508 1.2904754 -0.88104075 2.1620252 -0.5648571 0.88153005 0.64276546 -0.4808848 0.09404501 0.2801446 1.8682331 0.89244425 -0.60683006 -1.1318235 -0.6328822 -0.972334 0.8975759 -0.9882884 -0.5768871 1.8419266 0.31568843 -1.3548249 -3.071444 0.6188117 0.62029696 -0.6600425 1.70103 0.8050271 1.0577338 0.6040571 1.2059019 0.00012048695 -2.228257 0.07928977 0.46599564 -2.5074089 3.1840963 1.2954183 0.88453364 0.39799568 3.0836892 0.0033744555 -2.3527198 2.9078152 2.0515473 -0.40278956 -0.6702725 0.5230237 3.9480572 0.4786306 -1.5833935 0.02542083 0.43084642 1.045197 3.870889 -3.2829082 -1.6142118 2.653794 -2.1566143 1.2827303 0.42982775 0.8609023 -2.5964863 1.7775178 -0.2753188 1.0088084 2.2708712 1.9517112 2.3926578 -1.1317909 -2.273334 -0.44715816 -0.8862587 -1.7008262 0.862141 -2.4892533 4.04555 2.1622653 -1.5777385 0.26532406 0.29353157 1.6048124 0.417776 0.43896422 -0.21701632 -0.95599496 4.968352 2.6662278 -2.2090847 -3.6644866 2.173044 -0.81512225 -0.6628766 0.22569637 2.8803325 0.41187534 -2.0218532 0.12751365 1.8102922 1.2480481 2.5657277 2.1912673 0.58167785 -2.4766018 -1.4806044 0.65227455 1.9586141 0.65713394 1.0878491 -0.16347298 -1.9778277 -0.47849292 2.0380123 1.7947079 0.20478256 -0.75911117 1.2516006 1.279403 1.233021 1.858144 0.3811493 -0.21283805 -0.51930976 -0.19663233 0.99043524 1.7125 -1.9996662 0.5456374 1.9582781 0.27567148 0.23101957 1.3028669 -0.8957371 1.4784191 -4.923066 -0.34014642 -2.2479358 0.961924 -2.2296731 1.8325139 0.63464296 2.2119575 -2.8139775 -1.8339194 1.3659477 1.2056807 1.2872959 -0.3426796 -0.9789545 -0.5077978 1.6091012 0.23895192 0.15445878 -0.8581722 -0.22001281 -1.4751492 -1.1208363 -1.2092677 -1.9643242 0.5120074 1.317971 1.3610808 0.1378496 0.91030884 -0.52590847 1.491046 0.49298334 -3.4581919 1.0790081 0.95731044 -1.1955683 -2.1310663 -0.058244582 -0.5953296 2.0883675 0.16368714 1.8337593 1.4872187 1.9500114 -1.0765069 -1.6455156 -0.448489 2.3632429 0.8365115 2.0001295 -0.76102805 0.16368729 -0.30135193 -0.6082028 -0.8882682 -2.4984853 -0.61472654 -2.619001 0.64646655 2.9302154 -1.1804461 1.4433923 0.035455987 1.2414961 -1.5589054 4.1934943 -1.1403823 2.4716332 -1.9709312 -1.4297713 -3.706855 -0.88729084 0.4264233 1.853278 2.6831024	Methyl L-cysteinate is an L-cysteinyl ester resulting from the formal condensation of the carboxylic acid group of L-cysteine with methanol. It is used (as the hydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough. It has a role as a mucolytic. It is a L-cysteinyl ester, a primary amino compound and a thiol. It derives from a L-cysteine and a methanol.
118987299	-1.9578171 6.8488245 -4.8943744 1.5883332 -0.22426185 -4.4713297 -5.190667 1.394285 0.519382 1.7708343 0.35280263 -5.4302015 0.13792947 6.096474 0.08108027 -0.42253786 0.79029834 1.7615805 -8.560399 3.1154077 -3.4430304 -2.4878583 -2.7509663 -1.6112496 -3.244318 1.119615 -2.1942704 1.4873312 -0.92932546 -3.4144368 -0.13979238 -0.033086535 3.9660144 6.305277 4.733056 2.8520436 -1.4312638 0.5309945 -0.5030344 -1.4455453 -0.04384274 1.8248377 -0.4771021 -1.1091169 -3.7330375 -1.5171603 2.1319613 0.74806863 -0.75542593 0.9514546 3.3255932 -2.2210553 2.1388562 2.6462672 -0.45333484 -1.2181699 -0.15644729 -3.4317088 -3.9178762 -1.8604103 -0.27548176 0.7347429 0.57131785 2.486549 -3.8263214 -0.3283101 0.4384824 5.9339952 -2.5495813 0.7281066 0.8677832 3.3126223 -4.8402333 -3.787554 0.17159767 -1.8819876 -3.5364118 4.6350164 5.1354175 5.9747715 1.1860604 -4.544135 3.0017323 4.495782 -1.6648574 0.28449857 3.180577 0.22140145 3.5577261 -4.539441 -2.9628916 -2.3604846 0.28794745 0.62286997 -3.0446215 3.1310081 0.6567268 -1.3662089 -2.168142 -1.7472256 -0.37406126 -2.6921244 -5.537456 -0.95828307 6.762519 -1.4955126 3.545531 -0.8844073 -1.3187666 3.1694484 -2.3610072 -3.2201915 -3.3703115 -3.0035152 7.475719 -2.37838 3.7097683 -0.3656304 3.5521762 4.131634 2.1933856 -2.8069177 -9.482552 -1.8246194 5.3154216 -3.627942 9.304244 1.4292836 0.30568683 4.26785 4.685871 -0.10602125 -4.883803 2.4202104 10.490638 0.37891138 3.0017474 -0.5207411 4.212607 6.416512 1.3741677 -3.0289776 0.65744627 4.5543194 6.2160444 0.20920187 -2.89268 5.8848944 -5.328708 0.41012627 5.280055 0.5572003 -11.410349 -1.2280222 -1.6172999 -2.1303484 7.907999 1.0657041 1.6788393 -6.6730447 -0.41224158 0.15615523 -7.4210434 -0.43938076 2.855946 -4.975145 8.490566 2.90604 -1.19587 -3.418434 -2.1408668 -2.8653903 5.8530545 -3.477234 2.555822 -1.7628099 1.7867671 1.1612054 2.1793146 3.9869843 -0.15667163 -1.9155278 -1.4622697 -4.126605 5.051036 -3.9652646 -1.29826 1.6318733 2.9310877 -2.8412042 8.03882 1.654575 0.069848046 -1.4831527 -3.7862847 2.3704 1.5875906 -2.0788918 -0.5133839 -1.8690457 0.86356413 -6.700341 2.7701862 4.0976706 1.4274886 3.7937455 1.4891249 -4.1557794 4.767179 1.9996629 2.5406017 7.087241 4.136324 4.4459457 4.7277613 3.1173604 1.390244 3.0203152 -2.7991247 -1.7660086 1.654964 -12.410512 -2.8529274 -0.073605716 -6.663236 -3.8137357 2.2455356 -6.364973 0.18381432 -4.4587545 -1.4360865 4.5478983 1.6907856 -0.920166 0.057760138 1.5014257 3.1318026 -0.3779852 3.9011247 -0.9450129 1.0942259 -6.271208 -4.019007 0.9766859 -0.4351422 -3.7486854 3.1265929 -0.029533371 0.39437822 -0.39644334 6.043946 1.6897994 -0.31574658 2.8573256 -0.5135428 3.4435956 3.0167098 -6.355345 -0.6548549 -2.5992942 -1.4218259 -3.0472205 -5.980117 3.4839692 -4.1597886 -0.59531707 0.6388422 2.0724826 1.349149 3.0920863 0.19293149 1.9712033 0.5625529 1.8889247 5.235315 -2.1365795 4.5630655 0.3550463 -0.45042396 -2.0552042 -1.9383849 -4.961555 -0.35515332 2.9578366 3.6508718 -5.2130184 -1.3954487 1.3690872 2.4827216 -2.5200298 0.98273695 -2.7460933 5.9400926 -2.445283 0.6484436 -4.210123 2.0669563 0.21244302 -0.753858 1.041372	4-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,2-dihydropyrimidin-2-one is a member of the class of pyrimidones that is 1,2-dihydropyrimidin-2-one in which the hydrogen at position 4 is replaced by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, a ring assembly and an aminopyrimidine.
7595	-2.170133 4.597982 -1.2732915 -4.500642 1.7361532 -5.9261303 -5.6788096 2.5950925 -6.0422926 1.311821 3.5521648 -1.0403082 1.9978161 0.7385436 3.0709522 -2.7559843 1.6335238 0.20896816 -5.045626 3.357186 -4.148857 -0.26175094 0.19297576 -4.661836 1.5238433 -1.795138 0.2791853 3.6079786 -1.3655239 -5.245292 -2.1468127 -1.5430639 1.1823128 1.6162701 -1.5767267 4.709781 3.1431217 2.023684 0.5536501 1.4586403 -3.830007 2.8669138 2.7594898 -2.4520288 -3.006964 -2.6510267 5.9366016 -3.0135622 -2.6575613 2.527547 6.9532995 1.5164605 2.5072396 1.7069278 -2.330596 -1.843034 -0.4228939 -2.082764 -5.195893 0.21183844 2.2795613 1.4573442 0.6987111 0.40331224 -1.5330588 4.554729 -0.79855895 -0.48914513 -1.9791086 1.7715832 -0.0035732985 4.166995 -3.8823054 1.4049473 -2.7669806 0.33243752 -2.8532414 2.382258 2.3725278 6.014054 0.576625 -2.537363 -0.19144687 1.639538 -2.4303653 -2.2164123 1.2374791 -2.824038 5.3226395 0.015618801 -1.3909659 -5.7354026 -1.458932 3.840407 1.6889721 1.3703725 -0.48792118 -0.7212776 -7.365699 0.15105295 -2.8770297 -1.7606709 -3.2280114 -2.2591083 1.5841515 -0.1577857 -0.42971236 -5.2616105 1.2149814 1.7268469 -3.0340955 -5.322862 -3.8819435 -1.5675355 3.1646872 -3.6159477 3.764651 2.8011582 -0.833395 4.543611 0.017482873 -2.6985893 -2.3570619 -0.89248645 8.354239 -4.8845253 3.4597816 4.5927877 0.8834319 -0.16179278 5.332418 0.52320653 -5.9241743 2.7677977 3.465248 1.9233367 -4.599451 -6.398684 -0.22037989 3.3563209 -0.38624093 -1.0192262 0.5657855 2.5722537 8.817364 -5.6508923 -1.5345348 1.0334179 -4.776948 0.99560803 8.851773 -6.0040045 -7.947971 2.4461005 -0.36662555 -2.081794 1.1642493 -2.2139308 1.0463308 -6.9751287 -1.5711044 -1.750693 -4.861943 -1.8947499 3.6874714 -2.541662 8.897545 3.3452654 -3.1595502 -4.0790877 -1.6229585 -2.8672082 4.735674 -0.24752831 4.750848 -4.700203 3.879658 0.4701719 -7.5334945 -1.3357086 8.627706 -0.06266537 -3.4555178 1.8104389 3.0484312 2.364959 -6.5704007 2.5998912 -3.3664396 0.62495136 6.7156773 -3.5185497 -0.35253447 -3.4878283 -4.5270276 -2.7678375 3.6460748 0.9697743 -0.09014454 -1.2005041 0.43761918 -9.521996 1.4350401 2.3897407 -0.6524197 0.8262428 2.1863244 -1.1879538 4.990386 3.0734956 -0.7076745 7.1829925 0.6724666 2.2326713 5.134331 0.71485066 -4.695669 2.0801032 -0.3668716 -1.7798736 3.1087341 -5.3427544 -6.466466 -3.0106065 -5.2694373 2.4171987 5.985709 -1.7018995 0.31413907 -1.2696223 -0.6045966 7.403735 1.3708181 -2.1200433 -2.533709 0.35443836 -3.3019524 -0.13242674 1.3637369 -1.4682294 0.5805162 -2.6799426 -2.7651403 -0.64538217 -1.491199 -2.0631425 3.1220155 -1.6499891 -4.510696 3.405354 1.7940178 6.5256405 4.4548316 -1.7762568 -4.901819 0.35625422 4.2559123 -1.988895 1.1348547 -4.9222956 -1.7744875 -1.4041114 -4.1637836 2.8646984 -5.3551655 -1.4902456 -2.2370026 2.860919 0.9192624 3.0114498 1.8196979 -1.3569369 2.7399497 6.4768033 7.5594287 -5.158913 1.8288684 5.34868 1.0236082 0.4497373 -6.8463817 -6.068688 -3.3250353 6.381363 3.0313334 -0.68332875 4.426561 -1.6026293 3.248731 -2.075377 3.2586527 0.18247028 4.625112 -1.7934415 1.3946686 -3.398591 0.995494 0.7978574 0.19411948 3.2214797	1,3-diphenylurea is a member of the class of phenylureas that is urea in which one of the hydrogens of each amino group is replaced by a phenyl group. It is present in coconut milk (Cocos nucifera). It has a role as a plant metabolite and a cytokinin.
4235	1.5866318 5.7144403 -1.6424876 -3.8437762 2.6439688 -2.8548844 -8.475586 4.0789194 -4.9641743 1.9910475 5.9644876 -4.2733 -1.9271109 3.7467093 0.04651931 -1.093306 3.9455638 1.6554197 -5.123017 4.658418 -5.870145 -0.69974256 -4.728132 -7.6803617 0.12017452 0.36626646 0.5742198 7.475712 -2.6802156 -3.58647 0.30719334 -2.1479132 2.0270293 5.158799 1.2189223 3.1682475 3.388339 4.448993 -1.572799 -0.6448182 -5.000304 -1.8217213 3.7521062 -1.1898896 -2.9962122 -2.022347 5.5659804 -5.751957 -1.5583378 1.5520946 4.539517 0.8825063 3.8583999 0.8851205 -1.7061291 0.23870459 -1.3884645 -1.585719 -3.9874597 -0.32516432 2.453964 -1.0925076 0.17886242 4.143183 -0.38060147 1.5046299 0.3965571 -0.23796274 0.1185987 1.3975395 0.05380082 0.6321633 -0.62717974 0.48234305 -1.1129539 -0.8091276 0.15151557 6.571204 5.865002 5.2253017 -2.5832238 -5.331289 -0.051123723 1.7942522 1.2536285 -4.3193884 0.45815206 0.39692217 8.734843 -2.2189302 -1.5400074 -2.992856 -1.3321421 1.6284664 -2.7714205 1.7199231 -3.4734998 -1.517817 -4.734261 2.262556 -0.17845131 -2.515228 -5.1380925 -2.8469262 2.2223475 2.4378543 -0.30981505 -2.4902215 0.41639096 4.3366 -2.7131417 -2.9024382 -2.8562372 -1.0930611 6.996016 -4.312774 0.22192332 2.241596 0.18381727 5.028492 0.33256495 -1.7665524 -3.5602715 0.46430153 4.057103 -5.3892603 5.5608926 4.8637624 1.0279145 3.5416973 3.6339722 -0.63332736 -8.379648 6.3355923 4.9777117 1.4714876 -0.31153455 -1.7755501 2.837053 2.9262385 0.21533427 -0.5570502 2.8542101 3.301985 4.434246 -4.4916787 -3.2808418 6.355896 -5.5824146 0.3649353 4.6425343 -2.5922635 -1.1343381 0.7828635 -1.1152422 -0.49759904 3.0906668 0.71376836 2.8650193 -3.4256835 -3.008347 -2.8913863 -6.2045126 -2.978275 2.33507 -4.649254 9.233452 4.0738316 -3.4347477 -1.4094883 -1.8598626 -1.5604795 4.3909874 -2.1174312 1.7803421 -2.3672783 2.2239008 1.0452923 -6.6363926 -1.7017945 6.0010657 0.831802 -3.446135 1.1234854 3.892 2.6547492 -2.4596493 1.5466733 -1.1878229 1.5506802 8.096936 -1.1723669 0.3429792 -0.38208497 -4.825605 -0.8143067 2.0284479 -0.3320457 0.6269181 0.18138148 0.80728674 -5.4481893 1.1557963 3.309897 1.4441338 2.1407056 2.2006624 -0.59505904 2.0050652 3.4235926 -0.7203317 2.294413 1.8915296 -0.99594975 4.97725 -0.11006736 -1.9698132 -3.6161156 -3.4670625 0.17055607 4.782097 -4.185378 -5.9913964 -3.5447855 -3.6496372 0.22879037 2.1075397 -2.4724689 0.45910603 -0.735961 -1.0739325 2.1436105 0.9535849 -0.7118435 0.38792172 2.255266 -0.39150685 2.3283815 -0.31700054 0.6762024 2.359977 -4.922356 -4.5004563 1.4503092 -2.362079 -2.9276428 4.57758 0.95970815 -6.362566 1.8197415 6.48499 3.6640706 6.1366215 -0.9626318 -5.169856 0.117373616 4.440087 -3.1216078 -0.37780124 -6.6424437 -0.9623293 -1.7254361 -3.5455942 3.1042259 -3.9189188 -2.1982932 -2.4376013 0.6827341 3.0883176 3.442339 -0.87506133 -1.1882837 1.0943513 4.0392513 9.384008 -5.451046 -1.4771127 1.9032044 -5.0442066 0.05330679 -7.947672 -3.6973763 -3.1932545 3.9095688 2.3071725 -1.665161 1.7383094 -1.9858906 2.1955 -1.915197 2.7847342 -0.19063635 5.76009 -2.5992749 2.4964125 -5.680805 1.2469411 1.0178628 0.06586167 3.8935785	Moclobemide is a member of the class of benzamides that is benzamide substituted by a chloro group at position 4 and a 2-(morpholin-4-yl)ethyl group at the nitrogen atom. It acts as a reversible monoamine oxidase inhibitor and is used in the treatment of depression. It has a role as a xenobiotic, an environmental contaminant and an antidepressant. It is a member of monochlorobenzenes, a member of morpholines and a member of benzamides.
118987301	-1.1719053 6.518895 -5.2339234 1.4930661 -2.7707903 -2.9220092 -3.2590427 0.5897169 1.6935459 2.0796535 0.26161733 -4.6745076 1.2203578 6.5198126 1.0123546 -0.64320797 1.912843 0.86967987 -8.420919 2.805398 -2.0838807 -4.0746374 -2.507656 -1.0605812 -3.5783472 1.7221122 -1.3219309 2.0610468 -0.41749942 -4.042966 -1.0263659 -0.607392 3.6274378 7.0265903 4.9318347 3.0624673 -1.7302134 0.37123072 0.041871905 -1.8379217 0.17273587 1.1352967 0.24245417 -2.547537 -3.1925993 -1.9369793 1.6922634 1.0584383 -0.69296956 1.9673707 3.5908308 -3.4098568 2.8634412 2.6543424 1.1970346 -0.21739487 -0.6723387 -3.262717 -2.4158926 -0.9625196 1.1139854 -0.051631697 -1.1364142 2.8139043 -3.4989336 -0.85221255 1.3835574 7.225972 -2.289362 -0.62600696 0.3817602 2.6754258 -4.3692985 -4.4096084 1.347581 -2.7979796 -3.5787435 4.740567 5.411641 5.9218836 2.0226727 -4.330427 3.4349425 5.269879 -0.73576343 0.3902865 3.2756987 -0.8652236 3.6222713 -4.846034 -2.011483 -0.9718032 1.1002697 -0.52729577 -2.5315304 3.9453552 2.6400692 -0.51046383 -1.9232547 -2.2185977 -0.32346052 -4.448854 -5.674034 -0.62456024 7.262235 -1.0561998 3.6699853 -1.3283119 -1.0786827 2.9522824 -2.3881543 -1.4363574 -2.9043515 -2.9658868 6.0170445 -1.1534467 2.5325022 -1.7563034 3.6660986 4.140171 2.0962014 -2.2119484 -8.164816 -2.6223893 4.584471 -5.066229 8.163027 0.869231 -0.019077718 5.478592 4.284402 -0.98962915 -4.8201 1.6299007 9.687945 0.9284289 4.1514344 0.26161945 4.8782954 7.467704 0.28020924 -2.0100508 -1.0382454 3.636925 6.5907125 -0.23954111 -3.554833 5.5468154 -4.5034785 0.2009957 3.7493014 0.3777274 -12.456505 -0.8472104 -1.5418682 -2.2724574 8.104973 2.2897344 1.2038226 -6.6297846 -0.84321153 1.564592 -6.2169447 0.25203645 2.6104934 -4.0724196 7.4024944 3.8063836 -2.7777536 -3.012117 -2.2123725 -0.38659176 4.888506 -2.412705 1.5625129 -1.7328353 2.4345605 3.3582237 2.981439 5.2029862 -0.7639278 -1.4144461 -2.6158125 -4.4310265 2.9623897 -4.088762 -2.8464837 3.653091 3.5925794 -1.376444 6.5046043 3.6814027 0.2528976 -1.3054532 -2.5236888 2.040495 2.7811847 -1.918535 0.37736148 -0.9582734 0.46112466 -6.0245485 2.6015067 4.7879043 0.5140782 2.6896346 1.5393044 -5.4361954 3.5752945 2.462335 2.3345957 7.4820175 4.4739637 1.7650164 4.874977 2.0602674 0.5486941 3.817381 -1.2099706 -1.079644 2.4818006 -11.500511 -1.6571807 1.0350565 -7.063303 -4.732371 2.836002 -5.6488023 0.49799213 -4.5294614 1.1856859 4.998894 2.836433 -1.7595723 0.6694173 0.33813533 3.0983608 -0.05622989 3.120251 -1.9803649 0.90093905 -5.5561614 -4.392959 1.4729762 -1.7044101 -4.47766 2.7133482 0.18683942 0.2890858 -1.6456333 5.5357995 2.1085837 -1.1875069 2.9410853 0.84031093 3.803769 3.270301 -5.0424337 -0.91578954 -3.1599445 -1.4335455 -2.9734077 -5.9968867 2.7357392 -4.7954416 -0.7404152 1.2988226 0.3669708 0.82738423 2.440077 -0.28204805 1.5928963 -0.34326428 2.9384692 3.374211 -2.7768617 4.4203935 2.1492999 0.92112136 -3.6015604 -2.9435732 -4.047064 -0.6680844 3.3331852 4.8232036 -5.4287715 -2.8163865 2.4116812 3.3432982 -1.0528133 -0.45658046 -2.6022518 6.660918 -2.0039165 0.8205601 -4.7431893 4.186893 -0.63724494 -0.756963 1.6316974	4-amino-5-hydroxy-6-(5-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl)-2,5-dihydropyrimidin-2-one is a member of the class of pyrimidones that is 4-amino-5-hydroxy-2,5-dihydropyrimidin-2-one in which the hydrogen at position 6 by a 5-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, an aminopyrimidine, a ring assembly and a hydroxypyrimidine.
122198252	4.7313066 9.319045 1.2939804 -6.264756 -2.8068748 -8.112503 -6.0999317 1.4964454 -11.085106 8.583647 14.020025 -7.7125826 5.4373794 4.3944955 3.3744857 -4.5986304 6.140647 6.5480766 -14.4784155 4.8852177 -2.4247284 -2.8804033 -0.41688645 -10.108188 -6.8488083 6.673519 4.210631 14.629237 -6.1829743 -6.7980013 -1.5074651 -5.7202663 -4.321407 5.719573 14.889356 8.8609295 -0.45053533 8.959435 0.15253913 6.3017397 1.7290157 -8.547812 -1.4672211 -1.0208734 -9.33839 3.0497766 -0.59662676 1.5028098 -3.4396534 3.5350919 8.584884 6.5584826 6.808209 6.505535 2.3428674 -5.2044787 -3.0039165 1.751601 1.6006296 -5.6933417 0.74677235 -10.017346 -1.7593747 12.187789 2.9343894 -0.3412625 2.8714046 0.8127864 6.1630325 -11.74045 6.5997534 -1.1220433 -5.658342 1.954416 -0.74777126 2.8602946 -6.009369 9.52104 3.8578007 3.9116719 -4.145297 0.28234923 2.410101 12.266267 2.6282957 -1.4617798 -3.354611 -0.88564277 11.163443 -8.104002 3.5405753 3.3731537 9.231699 -2.6397793 -2.598654 0.28581953 -1.2093502 0.6578411 0.72325665 3.5648148 4.831836 0.5321857 -6.7214556 -2.0799716 -7.493737 6.9264755 -2.445518 1.2214335 5.262511 8.468896 -6.4564376 0.3542506 -12.995019 -6.2063403 -1.5687325 2.543929 -8.627684 8.065082 6.3465376 10.5746 14.861267 0.25716832 3.5841815 1.768165 10.480216 -20.918535 10.541829 14.168787 -6.256844 10.60029 10.469121 -7.6881547 -4.756815 2.2665966 8.874141 -6.2668757 3.2946665 1.0528969 13.473091 4.4679027 -3.7149377 0.57386243 4.91431 6.0453134 10.170456 -16.330673 -5.026128 9.733646 -7.931951 -1.8402663 -1.3286705 -2.8490417 -11.272366 3.071243 -1.4737297 1.5395288 -0.72098744 10.600018 15.900633 -2.788664 -12.022301 7.8614764 -0.5607629 -5.8168397 9.628101 1.1880563 3.5668964 11.617818 -3.516169 5.6719294 -0.32997593 9.641929 -1.4173272 4.200202 -1.7503433 3.4008389 15.009701 3.9839282 -7.2597637 -5.3762493 1.9916204 2.6962738 -7.620793 -1.0055522 7.9308267 3.6848254 -6.4308715 -2.383523 4.9006257 7.7408433 3.903142 12.33411 2.3671007 -3.877102 3.6843975 7.7978926 8.626373 4.0132866 7.685194 2.3309739 0.36047915 2.6486316 2.560754 -0.48555464 4.9764037 -5.596419 1.1745017 -6.944648 4.405217 -3.742756 -2.8600092 3.6684806 7.9099097 -10.585236 5.208517 -4.200106 0.78503084 -7.9665728 7.1056323 -4.4729033 -3.540606 10.537519 -5.8826647 4.778035 -16.965555 4.851812 -9.591288 -0.047540076 -5.1012816 6.922467 6.4651837 2.2807457 -0.1768415 -6.0368176 3.76384 -1.1352894 9.956157 -4.456147 -9.6445465 -9.176064 -3.6616857 -2.0276957 1.4799259 -4.0141883 -0.44019854 5.876832 -3.222676 -0.8448959 -4.926297 11.722231 9.955613 2.8259368 -1.6265633 2.3706677 4.57935 -6.185039 11.096596 -1.454807 -10.592589 -5.837615 5.4915404 -6.7262044 -4.285091 -4.3026457 2.4886806 2.9781327 10.139424 -4.048643 9.283134 -3.4629424 -6.6849475 -2.0475612 0.42774683 2.9550471 -1.4490151 14.134946 -0.90787804 2.8535783 7.6927476 -6.1061373 -8.732782 7.8357377 -4.129986 2.5212874 8.530677 7.9901385 0.729275 -3.802765 9.070122 7.8237934 5.7479677 1.7822897 5.3498707 -1.6758542 3.1055713 -0.8771137 1.8117708 2.1565201 3.3855402 2.2197335	(7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 14. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate.
69141	-2.2978947 2.9980845 -1.456886 0.022113137 0.9010976 -4.228789 -3.9120274 1.5557029 -1.9116613 0.45090622 1.8644733 -2.3498867 1.2225277 4.878162 2.3642144 -1.1486986 1.6661929 1.5269853 -5.0047154 2.949292 -2.8119156 -0.2961502 0.36861336 -2.7152476 0.56970984 -1.5050002 -1.5631562 2.9672432 -1.7514293 -2.0784168 -2.1113782 -1.0183823 2.4695644 0.79878855 0.091000214 2.6443975 1.8026897 1.2561598 -0.021525621 0.5935377 -0.17810749 1.5603052 0.6681733 -1.9578186 -1.0811876 -1.3560338 4.5532794 -1.3854772 -0.3160911 0.98422575 3.7222903 0.12545924 1.9074057 1.7183206 -2.1603892 -2.0001948 -2.0201645 -4.2397766 -3.3627965 0.19731909 -1.2230151 1.0649418 -0.59146214 0.22785784 -1.6016204 1.8528767 -1.8470129 0.99639076 -0.7813626 0.943175 -0.28287393 2.1959805 -0.30400229 -0.024134964 -0.69456655 -0.67883205 -2.3412347 2.7776074 2.4894526 4.9249463 1.8354547 -1.5222118 1.4577498 0.63045716 -2.344053 -0.3907476 2.053461 -1.5404384 2.5425897 -1.1300759 -0.9835559 -3.3319511 -0.39242887 0.60645723 0.4325322 0.68618506 -1.0544063 -0.12183466 -4.5055137 -0.9295902 -3.3983479 -1.5114167 -2.8884642 -1.794029 3.2931876 -0.2593938 1.8255801 -3.1871374 0.26294747 0.85375917 -0.5462654 -3.941405 -2.5336747 -1.0765307 4.651424 -2.694839 3.2822094 0.4317171 1.4005758 3.2419102 0.7537906 -0.9359248 -4.1243386 -0.8938543 5.1040397 -3.4287183 2.3102775 2.8558776 1.159075 1.0504202 4.0705333 -0.04099171 -4.1113696 0.84190917 4.514981 2.4026303 -1.420902 -4.107654 -0.40536046 4.537937 -1.5292172 -0.5263341 0.3146267 3.546 6.2570314 -1.8386533 -0.028991237 0.24262303 -3.3054678 1.1593947 5.459334 -1.7987397 -8.27768 0.5876831 -0.98365945 -0.74576354 2.1787639 -1.1937832 0.45463488 -5.1256924 0.22853397 0.92227477 -2.443283 -2.0448644 3.5216768 -2.9444184 4.6578345 1.7663262 -1.5766467 -2.324719 -1.5310585 -0.84323305 3.468373 -1.1123903 2.4961357 -2.2097573 1.5834488 -0.64055765 -2.3437722 0.11207345 5.4944987 -1.1471834 -2.441325 -0.92041725 2.8184056 -1.3044845 -4.4378085 2.3353314 -1.3016512 -0.7630029 5.7006426 -1.376785 -0.42003125 -1.3535432 -3.5289645 -0.06549813 3.0744128 -0.6468431 -1.7951542 -1.2189698 0.72485125 -6.828733 1.1934355 0.9133175 0.15285201 1.9620825 1.1950605 -1.3054448 4.0942593 2.0702116 -0.73313546 5.1204596 1.172666 0.90545464 3.9150426 0.94271296 -1.7620572 2.2330313 -1.6034651 -2.1851363 0.93945646 -5.477993 -2.921371 -2.879552 -4.3068857 0.16946068 3.3979928 -2.2709894 1.5250351 -2.4588754 0.36074978 4.4043345 2.3807392 -0.7781449 -1.925809 -0.7817706 -0.93247724 0.12784481 0.96980727 -0.4658986 0.7130118 -4.061181 -2.829515 -0.24485022 -0.36747053 -2.3537738 2.1589515 0.7986746 -2.54282 1.8555524 1.8150738 3.2777495 1.6742094 -0.9701546 -3.463601 0.35947767 2.6038215 -3.9495664 1.1247071 -3.311818 -0.7144765 -0.94773793 -4.387849 2.1397972 -4.743814 -0.7616506 -1.2530868 0.45734093 0.4287295 2.4795098 2.2998147 -1.0534081 0.30132613 5.55873 5.7099433 -2.2746928 3.2939684 2.8604739 -0.3401397 -1.8041699 -3.6449764 -5.09717 -3.5345452 4.038451 1.5102471 -2.3650436 2.2325783 -0.02649849 3.1662045 -0.69363266 0.89303267 1.2346673 3.9070735 -1.9598068 1.6096952 -0.74961 0.5480116 -0.13432762 0.71471834 2.0790298	4-quinolone is a quinolone that is 1,4-dihydroquinoline substituted by an oxo group at position 4. It is a tautomer of a quinolin-4-ol.
86583415	4.678313 10.939818 3.8210282 -7.6988144 2.182167 -9.168143 -3.1370502 7.815897 -3.0130117 4.449277 8.895499 -8.489988 -0.4501484 -3.1767023 -1.6670606 -4.423475 -1.1792772 5.229093 -13.781087 1.9466509 -8.988911 -6.4354305 -1.8539917 -13.291217 -5.9551597 6.589242 0.6972911 9.091417 -7.285293 -7.8270645 1.0248927 -6.202505 -3.8536983 7.3801975 9.573976 7.1716447 -4.2023497 16.1185 -3.3600013 5.8353624 -4.9507184 -6.5193214 -2.382894 -5.657577 -11.200755 0.6219405 -1.0943705 4.6755033 -1.3175175 7.7280817 10.830197 4.242162 7.209816 5.7682023 7.808458 -7.9655557 2.8178158 -0.38540077 -2.7515852 -5.424189 -0.66158795 -13.467417 4.8046713 14.554657 5.4320636 0.1521864 2.8883882 -3.5097613 5.753899 -0.04516718 -0.3128542 1.1989564 -7.286241 6.792085 -3.5549092 1.3346996 -4.809586 7.691148 2.3463156 3.9349873 -7.898644 -3.3076236 0.5520533 5.8519063 2.2730248 -1.5774406 8.009443 7.6024995 16.171658 -6.177435 1.5057302 5.2228894 5.097424 -1.7443442 -0.7058348 1.4169381 4.886875 -1.2788615 6.9376326 7.172479 8.547791 5.714846 -6.982854 -2.7286007 -9.6386 2.408147 0.76948714 1.5667261 3.2434554 10.710002 -5.825417 1.8891693 -9.900218 -1.5122988 5.0400443 0.5593038 -4.7390747 3.3328514 7.589994 8.394713 13.530612 4.109642 -12.382595 -1.2104434 5.3280764 -16.379944 10.7204485 14.203912 0.9314767 9.046286 12.168884 -5.0798793 -6.942071 7.102599 11.36251 -2.2060776 4.768172 3.805524 17.742155 1.0635211 -7.808278 -0.8188782 -1.480084 6.3722157 16.501198 -18.42775 -3.229269 15.440254 -10.381605 3.0194638 5.9922833 1.8059504 -10.677988 2.1991863 -4.936241 5.36234 9.694507 15.415667 18.176165 -2.2846198 -12.641152 1.8973722 -8.544959 -8.458799 9.832886 -0.83792555 11.833709 8.31701 -8.736306 8.864983 6.917989 12.081407 0.520398 -1.5722713 -4.4392653 -1.4407423 18.670767 8.287083 -10.041741 -14.615162 0.0015699677 1.5915232 -7.6294866 1.7395171 7.704982 4.6330013 -0.1284848 1.7467551 6.4327035 8.656695 3.1688015 16.107038 -2.5017283 -0.15176941 -1.2138114 1.3493438 2.9476104 6.8197126 2.1957479 1.264581 -9.343361 -2.2299087 5.2667494 7.2476087 4.2176147 -6.1211905 -0.07578489 0.15976043 1.1427014 4.2548904 -3.0073724 -2.2784688 3.743506 -8.255498 -2.9729445 0.8429786 -7.1655993 -0.6172674 13.951346 -4.306099 -4.3619514 5.53401 -4.884242 7.125693 -20.947908 -0.4179853 -6.2069592 2.5903893 -6.568071 7.232493 1.3299874 5.15993 -5.6012735 -6.846344 2.4883268 -0.8835228 14.72704 -0.22841956 -7.0902147 -1.0626677 1.0657188 -2.4459906 4.752498 -5.8190594 9.278954 3.2780778 0.5163822 -2.4726045 -2.320122 8.302017 7.1071563 0.75045586 -0.11319716 0.988231 1.424114 -3.3403897 6.2646017 -11.249901 -6.86628 -2.54456 3.105679 -6.830962 1.6405334 -6.0135484 8.593722 -1.576644 0.72746193 -6.3588815 9.155087 -6.266607 -3.5855298 -1.6052595 1.6350931 -0.631845 7.2149053 15.839654 -4.407137 -10.1743 8.230607 -1.6341168 -2.5851295 -2.8607383 -5.007106 -2.1932068 12.629713 1.2993664 2.1270466 -2.1129007 7.776381 3.996881 10.61818 1.6429583 10.313988 -3.7904577 5.330958 -10.379491 1.1214525 0.3384949 5.99604 8.016146	1-palmitoyl-sn-glycero-3-phosphoglycerol(1-) is a 1-acylglycero-3-phospho-1'-glycerol(1-) in which the 1-acyl substituent is specified as hexadecanoyl; major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-sn-glycero-3-phosphoglycerol.
52922705	8.551561 15.177381 5.4587216 -13.625736 4.12347 -12.324198 -9.569295 8.661014 -14.531761 12.377293 22.925167 -14.831806 7.9384356 1.8262738 0.8289356 -10.049589 3.5103533 14.128123 -26.611883 2.3441336 -6.681882 -7.36431 0.38655472 -22.359543 -12.067908 14.381627 0.667072 25.267538 -13.059811 -15.615235 0.31413588 -12.59104 -6.957941 10.738261 24.485367 15.533924 -5.3989215 29.31582 -2.209738 13.007137 -1.9982383 -19.02777 -5.6246767 -7.8759885 -23.16717 4.8207426 0.6714659 4.2069454 -3.8687022 8.523674 20.442528 7.9668202 17.150229 10.1411 11.811106 -16.950792 -0.2862252 -1.4754052 -2.1684365 -10.59603 -0.6581295 -23.119518 1.8389083 27.93479 9.398204 4.1331277 2.8783832 -4.159414 13.219846 -13.786935 3.4892473 -1.7462399 -12.583232 10.568186 -2.840758 6.7890663 -10.249518 16.747246 7.567386 7.4909453 -11.812386 -0.3439415 2.3303583 18.287647 3.2795181 -0.86544466 6.130907 5.98373 27.72276 -16.072327 2.8813014 10.197748 18.2276 -5.807165 -5.2016964 -0.846284 6.7499123 -0.11467703 11.630621 13.176627 12.174504 8.030169 -10.415197 -1.9851412 -22.996592 10.516901 2.3720484 -3.2856004 11.359635 22.34426 -13.220969 5.488975 -24.803959 -6.708915 3.8708255 8.226707 -11.603482 11.584715 14.606021 19.327742 31.18661 2.8897123 -5.7883606 0.9964715 15.323455 -45.397736 23.240658 31.475786 -2.8727646 23.432491 24.485468 -17.437126 -11.108818 9.227419 18.80391 -4.9042034 10.261836 4.0507383 30.153883 6.8683248 -11.83971 2.2758174 2.7475698 9.646342 25.558184 -35.228844 -6.7953734 26.69875 -20.867949 0.26053473 4.6502714 -0.92560875 -23.40856 4.6581483 -9.4175005 8.855869 6.755823 24.200766 36.113678 -5.8210015 -24.222565 11.953229 -11.102924 -15.262004 21.373121 0.10391241 9.820209 24.216396 -11.685149 16.713566 11.1590185 21.76843 -1.4753509 6.3678203 -3.4069889 0.8230205 34.080326 9.020707 -20.386024 -21.228756 2.1139379 6.1351156 -11.254582 -3.2235084 16.692968 8.310214 -8.550366 1.1660359 9.600807 16.551556 7.236175 30.983538 -1.2054758 -4.1917543 2.4679518 5.71054 8.358467 13.248678 10.217433 5.872157 -11.622784 -0.19057694 7.149137 4.057592 9.270361 -10.844304 1.8036184 -4.9209976 5.1714096 1.4070933 -11.655669 0.5985694 11.61407 -20.570795 0.96074015 -3.4166045 -5.113602 -6.2130585 21.934065 -7.9346304 -8.817545 18.399868 -14.144375 8.782513 -38.929363 5.1778092 -15.874418 -2.058215 -9.919833 12.775793 9.787723 7.5665 -7.659729 -14.304518 6.643051 1.6231089 27.173931 -4.6281033 -15.946729 -6.3735247 -3.5006344 -2.7442324 7.2382135 -7.968518 5.251993 8.526901 -0.12125307 -1.1387742 -7.054925 22.753988 14.320308 2.993784 -0.22878192 2.3734736 6.791882 -7.873983 16.980045 -13.621977 -16.58734 -11.757344 9.546373 -12.216604 -4.4967227 -11.91913 15.232539 1.4656936 7.1088247 -11.729022 17.945951 -7.643646 -12.424903 -5.14145 5.209291 4.524895 3.0580096 29.541765 -5.3623857 -7.24809 17.259035 -10.326277 -10.193738 3.2204885 -11.001139 -0.31122738 18.458736 13.302796 6.406955 -10.17529 13.702216 12.878971 17.083345 6.8488736 13.650463 -4.2447705 13.310292 -10.759564 4.539185 5.1325784 5.952202 9.772259	1-[(9Z)-octadecenoyl]-2-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It derives from an oleic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
132282480	10.441214 22.64718 8.416238 -12.73908 7.5270386 -30.748354 -6.404893 19.112585 5.568918 16.755157 20.487808 -17.764633 -3.3488927 8.550457 6.3997993 -11.909439 6.63179 1.7124634 -43.277782 14.458348 -25.787842 -25.150099 -21.189877 -26.240456 -22.133654 13.805864 5.113815 26.116894 -11.45166 -18.88121 0.27583617 -5.280511 2.3466518 20.745222 30.129421 11.8825 -0.68540514 30.664864 -2.9181056 8.287207 -18.187073 -6.2287374 -3.645157 -8.385972 -22.366407 0.75877494 6.2946024 1.9153941 -4.46161 16.10167 28.485327 -1.1008853 19.84035 11.897075 24.84973 -10.160993 1.8468314 0.84959614 -8.841008 -13.39459 5.0403757 -18.792025 8.293914 23.272291 0.4833883 -1.5454141 7.6511984 2.4618843 7.8367605 -4.6272864 0.671534 7.0098047 -25.304 13.213006 -2.9954333 1.025565 -24.441265 15.217852 7.4066195 8.4536085 -17.532099 -13.877406 -1.1966896 12.604647 5.6812367 -4.285962 15.66202 9.6109 25.942318 -14.193991 -2.8351219 3.874326 10.939483 1.7721013 -9.060875 -2.5264611 17.315817 -2.708326 9.305639 7.491124 16.261808 11.038554 -16.423944 -2.3457813 -4.4753475 3.20979 1.2156873 -2.7757158 10.546611 29.36878 -24.075218 0.7036794 -15.221452 -3.998282 21.732985 -3.9054248 -5.979657 4.18247 21.277287 20.89009 29.787903 0.0039722025 -31.165113 -2.2389212 16.58261 -40.725727 36.9892 24.095184 -6.4715285 26.58202 19.31233 -5.792747 -24.089598 25.219826 34.076454 1.4563744 14.038195 0.8660443 37.05543 19.431782 -6.952835 -4.8177376 4.8018627 20.14167 38.079636 -33.195072 -11.088971 39.211685 -31.077192 3.295419 19.042324 3.229209 -27.501736 3.3071496 -9.908569 9.095339 25.39634 29.333372 36.54281 -12.942825 -25.084873 4.8616424 -25.88336 -15.216113 15.499248 -10.881767 36.35479 21.894945 -24.195662 3.483565 12.05869 21.171583 10.554978 -7.3189836 -1.1333609 -7.7968965 35.229614 15.568763 -7.973585 -13.853784 -0.18629734 1.0054371 -13.543761 -2.5321286 16.088778 2.4751704 -4.11217 -5.651506 7.185505 5.448385 17.781422 23.007746 1.0718173 -2.5148194 -6.838237 8.585016 3.9360027 0.84958315 2.3451416 1.3335265 -13.2546215 -10.66635 15.55297 23.204756 5.8278413 -2.6962664 2.3142488 -3.7176504 12.257587 14.450313 -0.12270191 1.2834436 0.969713 -5.1758313 -1.8676354 12.10562 -7.8766704 5.4868455 17.985275 -4.318914 -4.8917546 -4.160102 -12.816319 11.973031 -29.300829 -11.290963 -10.557626 -0.30548912 -1.1930909 3.9597661 -1.3269957 14.886265 -7.565743 -8.737783 0.25176018 1.7929031 29.171425 -5.0216446 -8.50201 -6.6599507 5.3518763 -3.6508129 0.032301813 -9.034054 17.021486 3.419752 5.243348 -8.956639 -6.0273504 3.503941 18.864904 7.419 4.0056715 3.3822536 0.064093836 8.318734 10.09083 -29.188507 -11.245032 -6.2378893 -3.5472674 -12.657054 -3.4661713 -6.635179 10.905345 -5.802999 8.798338 -0.27961716 17.298925 -8.412653 -4.6329594 3.6789618 15.432779 -0.019888222 25.538221 16.39802 -3.308646 -18.300343 6.689764 1.7425004 -1.0921553 -9.188785 -10.783922 -1.3420154 19.951155 -8.910483 -1.9392643 -9.724067 15.560096 0.80822504 20.78155 -0.21131305 22.972847 -6.158763 7.5668154 -24.618822 0.62304276 7.571757 10.000341 12.317712	Oscr#31-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#31-CoA; major species at pH 7.3. It is a conjugate base of an oscr#31-CoA.
54675827	1.4444848 2.480124 0.60587174 -1.6205329 -3.12447 -2.8532171 -1.9275191 1.3976711 -2.3924916 3.4753277 2.490241 -1.2166054 2.120002 0.6355918 0.2985908 -1.6757424 2.751405 -0.52728915 -2.7019172 1.6974796 -1.6379334 -2.154744 -1.3989165 -3.5803785 -2.5977786 -0.08082178 2.0566292 3.7124362 -1.5556618 -2.6963937 -2.2222743 -0.7250007 -0.07264228 1.9503782 3.223167 1.6758091 0.4393671 1.7197515 0.577211 3.2757502 -0.9878402 -0.7885551 1.20766 0.033953413 -0.7581489 1.1532818 -0.1328848 -0.8417321 -1.657382 -0.8197081 3.3057518 0.24621718 1.3775955 2.3375762 1.2131076 1.4798962 -0.54157805 0.6975451 0.248647 -0.4417664 1.487259 -1.1143818 -1.1406069 2.6317775 -0.9464033 1.6532507 1.3220251 -0.07840121 2.3252912 -1.8050249 3.3877697 1.8655686 -3.3765962 -0.948765 -1.9756757 -1.3452532 -3.4093497 1.0563643 1.280809 1.7866874 -1.5408064 -1.7582594 -0.16847911 1.8772703 1.0626923 -1.0923984 -2.4802248 0.9173399 0.5751761 0.29139695 -0.50124526 1.12282 0.89653766 2.0397584 -1.067203 0.022956803 0.4700907 -1.9982725 -1.8634174 -0.08820365 2.521112 -1.713455 -2.1743264 -1.6053766 -1.7362612 0.37568498 -1.3923153 -0.42584917 0.8029888 1.1486545 0.32439327 -0.20917863 -2.824729 -1.3707798 -0.59003454 -0.76903653 -0.6604959 0.66424024 1.6373626 2.238063 1.7689112 -1.168975 0.9264923 -1.0032324 0.58609825 -2.009703 1.5383871 1.5776315 -1.1738288 0.40484545 0.53252196 -1.3260071 -3.5802398 0.8210474 2.351037 0.3232503 -0.21826766 -1.137278 4.8329177 0.8616673 -0.5505374 -0.13322167 0.18539934 2.5259285 3.0454664 -4.665106 -1.4575939 1.7849644 -0.85654706 0.5581148 -1.3361989 -0.60204285 -2.9267027 1.0394962 2.5372083 -0.42495424 0.9581225 2.4800546 2.8451385 -0.5613362 -2.8441343 2.289708 0.74175525 -1.5739486 0.044510968 -1.3132803 2.3526053 2.483903 -1.2569977 0.6061774 -0.6937672 1.4683132 0.09045026 -0.090575784 0.16776054 -0.15578507 3.0955076 1.3103615 0.8757725 -0.7931907 2.448945 -1.0161326 -2.5234873 -0.15366788 1.3954694 -0.7834461 -4.5667014 -0.035596594 0.63553035 0.28336838 3.447474 2.727827 1.4092933 -0.608242 -0.78256255 2.1337576 3.7710452 -0.52629983 1.6646109 0.09818389 -1.6929023 0.05663917 0.9365896 2.0158324 -1.8335553 -1.6542587 2.071683 -1.5636059 2.3926287 0.66994107 -0.034923602 1.8475116 0.8013779 -1.1932349 3.545971 -1.7471617 -1.0269585 -2.9107406 2.673306 0.6679758 0.3311567 2.6382577 -2.191855 2.1595528 -4.206667 1.1558821 -0.67836344 1.2854514 -0.7576993 0.8536283 -0.015028052 1.217068 0.37928185 -1.5941993 1.0238186 -0.9020385 1.0533769 -1.8138183 -1.7697467 -2.0176666 0.65625215 0.1498865 -0.30243027 -1.5029191 0.26729032 -0.62540543 -0.72841865 0.55303943 -1.636956 0.7356206 2.0632946 1.25458 -0.8109434 0.81544656 0.55534685 -0.4668489 2.555819 -1.293535 -0.102644734 -1.5023521 0.45579073 -1.8958037 -1.2017374 -2.3518267 -2.1662505 1.2091641 2.5238 0.2939006 1.5458167 -0.91082454 -2.0944467 0.92034936 2.0079942 2.6223729 -0.52064294 0.10903099 0.46035564 1.7940679 -0.69046295 -1.2195445 -3.4746003 1.4734092 -0.88125384 -1.011963 -0.10014228 -0.6937165 -0.5027162 -0.6519613 0.870425 1.4229954 3.4205837 0.1418613 1.4001082 0.41122514 -0.455573 -0.6540769 -0.0142426565 0.83014476 2.602597 1.4506564	(2E)-2-hydroxypenta-2,4-dienoate is a 2-hydroxypenta-2,4-dienoate in which the double bond between positions 2 and 3 has E- (cis-) geometry. It is a 2-hydroxypenta-2,4-dienoate and a 2-hydroxy fatty acid anion. It is a conjugate base of a cis-2-hydroxypenta-2,4-dienoic acid.
115237	5.1255565 10.39017 -4.593083 -5.7352448 -0.89804554 -2.2411325 -12.386678 6.362332 -2.3504422 4.4337816 6.9793754 -10.955789 -3.3709364 18.944311 0.008967742 -3.9473305 11.02205 0.49558264 -10.681814 6.910772 -8.064836 -1.5890474 -8.379552 -8.390659 -3.4153428 -0.29116485 1.8625728 11.978366 -3.5490737 -2.7166076 1.2392116 3.9015646 2.5268905 8.290584 5.0247345 1.6119739 5.0301256 4.9237137 -2.7628002 -4.4834185 -5.2596116 -0.46571678 6.648112 -3.1513548 -3.2456582 -0.14247039 8.81029 -7.2430406 0.624829 2.3856704 6.2114577 -0.42185062 3.6622047 3.2270122 -3.7330587 2.6816368 -2.1078262 -3.9454114 -6.573204 -1.5702436 4.110667 -3.8219807 -2.2016008 6.654665 -2.2142031 0.5766911 -1.2982595 2.3911185 0.47102657 2.4428113 -0.6750154 -1.2173288 -2.9704735 -2.8836927 -1.1181709 -3.6263592 -0.59109473 14.771056 12.169563 8.176216 -2.4310536 -8.028379 2.3263535 4.274176 1.7976358 -5.2040415 3.7214084 -0.28403476 14.566308 -8.658733 -4.063799 -6.585144 -1.794641 -1.7200667 -3.5788655 5.978481 -2.6569993 -0.42876676 -5.5202837 4.1817994 -0.68597496 -10.549959 -11.302115 -1.674831 5.2319455 4.2591987 -0.294544 -2.265232 -2.5534582 4.1634765 -5.3228607 1.0327086 -0.032053888 -3.4183128 11.977909 -10.655352 0.14600578 1.2404222 6.001631 11.190602 3.8283422 -0.82990193 -10.007544 -0.73873293 7.765364 -9.100314 11.956146 5.71612 -1.0010742 6.740001 7.351202 1.3529234 -16.039957 5.1967554 16.774008 3.2465432 3.920896 -1.1215702 6.175257 9.963168 -4.775392 -1.38585 0.6390407 7.757611 7.372548 -4.7038884 -6.9482927 9.526066 -9.219166 2.365174 6.376494 -2.7231288 -11.72033 1.8592349 -3.5363362 -3.4272656 7.1403594 5.2787833 4.1081996 -8.379933 -4.5403013 -1.6127295 -11.763871 -5.004989 0.08931296 -8.871129 14.290748 3.2204294 -0.5467068 -2.0749004 -3.2429326 -3.7435093 10.656789 -3.89696 1.5089316 -1.8712448 1.7365417 3.124542 -4.0274534 4.8020453 7.218242 0.9503492 -4.752085 -1.4481251 7.003841 -2.0554085 -1.9560555 3.4798746 0.73859143 2.1458857 12.787163 0.6164055 0.6093062 -3.4868045 -4.927544 -0.8356138 -1.2199496 -3.240252 -0.22063142 2.7196035 7.1234446 -6.3900723 0.5808075 4.1359496 1.0071577 7.548216 1.2384133 -3.5144784 6.3794575 7.225456 0.870194 6.3815384 2.717544 4.608989 7.3623185 2.5710459 1.6809196 -1.5463265 -7.303917 -0.30791262 5.193836 -14.050062 -7.9944863 -5.245978 -6.534632 -4.6481285 5.2395487 -7.4601254 2.587595 -3.0362651 -2.089846 3.6617875 6.1282086 -3.5090535 -0.044950716 3.1327436 0.32535154 4.327718 4.77961 -2.0362835 0.36194697 -12.0922575 -10.470108 1.4603496 -2.5256984 -2.0571249 6.2746344 4.9931083 -6.2801156 -0.90442467 7.912968 5.4338107 8.92731 1.339668 -6.503959 3.1345468 6.8965125 -8.349823 0.77122045 -10.928977 -2.926774 -2.541287 -7.475871 8.331068 -10.294495 -0.5428295 -3.7792234 -1.5557998 3.350683 7.6121416 1.3741151 -0.163244 0.41313866 7.887013 15.328529 -6.6633024 -0.54644185 0.1349421 -4.150623 -4.770581 -11.136385 -6.6712117 -4.7423162 5.115893 3.116683 -7.006297 -1.00892 -2.985548 5.924106 -0.9702641 0.55577284 -1.905543 14.140882 -3.1127236 2.0688057 -11.186519 2.1660528 0.501517 -1.0297627 6.108555	3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is a member of the class of pyridopyrimidines that is 9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one carrying an additional 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl group at position 2. It is a member of 1,2-benzoxazoles, a heteroarylpiperidine, an organofluorine compound, a pyridopyrimidine and a secondary alcohol.
5231543	0.30384177 1.444772 -0.56806386 0.5620621 -0.3994941 0.5914838 -0.56986743 -0.10903042 -0.54101413 -0.3021958 -0.606912 -0.22720894 0.5084636 1.6112478 -0.6653626 0.99880135 1.6043088 1.2470655 -0.6026733 0.7731019 -1.6016632 0.4202817 -0.14163584 -1.2784194 -1.494967 0.12892498 -0.7003496 0.36475515 -0.4639132 0.26681903 -0.48219556 0.6551242 1.7616175 1.567926 1.0602994 0.324333 0.41093937 -0.1400085 -0.48998934 -0.21070999 0.426202 -0.23979852 0.0629344 -0.7190857 -0.070191726 0.23581813 0.61358047 0.21340312 -0.15394665 -0.81141853 0.38150302 -0.79873353 0.21421203 0.4789322 -0.7186663 0.0438969 0.41479388 -0.02401936 -1.1760703 0.122509405 0.166405 0.29706323 0.28121835 2.1352246 -0.24993472 -0.42952365 -0.8558737 1.3481678 -0.12235631 -0.9580487 -0.058849186 2.5106473 -0.29346964 -2.3726153 0.38183758 -0.8292874 0.0013282727 0.8314974 1.832113 1.2475313 0.3095437 -0.89833724 0.5555224 2.0075364 0.047361016 -0.698707 1.0287976 0.08581011 2.0240333 -0.87838274 -0.5655579 -0.42250642 -0.6057822 0.7463663 -1.4438982 2.0329483 -1.0965155 -0.9656244 -1.1115396 0.3282429 -0.03972681 -1.163946 -1.1425189 -0.75606626 2.3563123 -0.39423674 0.32645297 -0.13722938 -0.80493456 2.346856 -0.12812832 -0.95588547 0.15659371 -0.1638754 1.8403271 -1.476552 0.43908378 -0.5453488 0.8257872 1.0423776 0.035599597 -0.076936245 -3.049233 -1.09693 2.4988909 -1.7489003 2.504037 -0.23033938 1.1560944 2.3525095 0.8365891 -1.0560611 -2.4451153 1.0784668 2.758625 0.41672343 1.2401371 -0.76697975 0.8608154 1.5999625 -0.10259667 -0.738688 1.2671402 2.4876347 0.7865255 0.52160877 -1.0215205 1.8614762 -0.59537244 0.67900735 -0.90778565 0.9082967 -2.663572 -0.6006016 0.26677287 -1.7338581 1.9527351 0.5247789 0.6443082 -1.7871124 0.072779655 0.13936101 -3.0696309 0.34244853 -0.7373613 -1.560171 1.2566787 0.9713137 -0.2132073 -0.43519473 -1.6086687 -0.5658119 0.768733 -1.5430176 0.7313559 -0.44440562 -0.8900318 0.9996292 0.8384999 1.4137757 0.4904527 -0.17377207 0.14148493 -0.31121513 2.4336238 -1.8014567 -0.23597454 0.6451099 0.63520217 -0.76863915 2.8934016 1.6007648 0.39701644 -1.7552575 -1.1586239 0.5835605 1.0689486 -0.9018428 -0.58750993 0.09499064 1.2262362 -0.8142495 1.6342187 0.9008434 0.7762485 1.3461171 0.20166717 -0.47260737 -0.04898921 1.3736203 0.8140892 1.3410845 0.4386015 0.08457573 3.2411282 0.46275875 1.1935852 -0.826429 -1.5857376 0.8153377 1.5880165 -2.2201433 -0.6864293 -2.2056656 -1.552165 -1.6276828 -0.20448068 -1.8161466 0.2651099 -0.36644515 -1.6450577 0.41171545 1.0533812 -0.07731053 0.3304574 0.33503953 0.31000447 1.075022 1.2013879 -0.42761365 1.426981 -2.4887192 -1.4072715 0.5311035 -0.94774646 -1.0678203 1.0547557 0.5919757 0.035190053 0.35860214 1.5330023 0.20985702 0.3059611 0.66419315 -1.1064992 1.4470863 1.4154719 -2.4172697 0.3869168 -0.7777897 -1.5504256 -0.06751001 -2.0441508 0.32398444 -2.7848737 -0.9118943 -0.33298978 -0.20380993 1.5722363 0.3026479 0.17270486 0.26336858 -0.7003383 1.1326014 0.98865896 -1.5494442 0.057514913 -0.19469307 -1.223067 -1.5357479 -2.0215669 -1.3075118 -1.9238424 0.5538255 0.7146444 -2.1601098 -1.3118863 -0.20380381 1.1487783 -0.6612346 0.021540843 -1.0486684 1.9456658 -0.25241402 0.2353726 -1.0571797 0.093944564 -0.3775556 0.44838718 0.26404405	1,2,4-triazolidine is a triazolidine that is cyclopentane in which the methylene groups at positions 1, 2 and 4 are replaced by NH groups It is a triazolidine and a member of 1,2,4-triazolidines.
332915	0.02609843 3.614895 -2.4086716 0.6139841 0.14113005 -5.273432 -5.878938 0.7142473 -0.14046125 1.7494586 1.552372 -2.4508703 -0.27305365 8.982575 2.9466422 1.2720191 5.7626643 1.9586322 -5.7434483 5.6197705 -3.7164874 -1.1627922 -3.1540556 -3.5282753 -1.8657928 -0.31797612 -0.8775677 7.812651 -1.8032447 -2.1781454 0.05157782 -0.5927911 2.4770699 2.84722 4.4805326 -0.4836261 1.7380108 2.4181397 -3.238556 -1.6093613 -1.6105298 1.9277838 3.1262398 -1.3218249 0.46107164 -3.8075051 4.5085506 -2.3784728 1.5846841 2.823969 3.1134384 -3.4033525 3.393711 -0.72460324 -0.9008105 -0.4145261 -3.04173 -1.5560702 -4.4032197 -0.38017243 -1.047079 0.6964933 -2.341859 4.4610977 -1.6938905 -0.7971245 -3.122265 2.6813278 0.0018833131 -0.7559768 -1.8142924 4.16509 -2.0217903 -0.80411285 0.7083744 -2.26057 -5.817093 5.682721 5.0295744 6.5516524 -0.068563044 0.16424109 0.53154373 4.6952796 -1.7021984 -3.479854 3.5675588 -4.7212915 7.0389 -4.4893856 -0.6976924 -1.4692942 -1.5420666 0.820469 -2.1564705 2.8378506 -3.1086736 0.61988217 -3.7718225 -1.6960053 -0.7060829 -5.2299895 -5.842707 -0.6941275 6.8983865 1.6363924 0.14969432 -5.8831778 -3.3127012 4.21174 -0.58504087 -3.3824527 -0.0011408329 -2.2056804 8.734067 -7.4980974 3.6513722 2.6370885 4.382703 4.7220087 1.0980276 0.73884004 -3.372382 1.0857458 7.1697316 -7.081901 7.34212 3.2978396 -1.7064228 4.1270614 4.1064253 0.21345183 -8.093799 3.978659 8.14042 2.8152466 1.1493087 -2.1533422 1.542271 8.166804 -3.3422616 -0.48532325 0.79944324 3.1051497 5.419591 -1.009126 -2.8038175 3.0224118 -5.7498884 3.5418544 3.4029188 -0.8025563 -8.855375 0.2096227 -0.6898714 -2.096256 4.609213 0.13577557 2.5212476 -5.93572 -4.8616233 1.364 -4.917034 -2.9074073 -0.96226305 -4.5283875 7.114055 4.289989 -3.1477673 -3.2010725 -2.5618591 1.1075258 3.7700822 -0.49313176 0.6965873 -2.6177065 -1.0006585 4.185234 -2.6002958 1.2967786 5.286002 0.074168965 -3.2140195 -1.5054328 4.4602757 -4.582611 -3.6504042 1.6236928 -1.5670383 1.7341659 6.6194963 -0.3847297 -0.13945284 -1.2099302 -2.9040027 1.708094 2.2791748 -1.476187 0.29120252 2.316119 5.633908 -5.7873073 2.9687054 0.6556217 2.1693501 2.8864164 0.96394694 -1.1053026 2.168667 3.2849329 -0.011110537 3.4824927 -0.19081138 -0.4363714 3.485712 3.2626982 0.5879101 -0.13755676 -4.6679735 -2.7610135 3.1605933 -7.420929 -1.9169999 -3.6753778 -4.782448 -2.7047076 -0.07530187 -3.7255964 1.4310524 -1.0610062 1.6050478 2.4293876 3.1717145 0.3808924 -0.93749493 0.930773 0.25545096 1.2965791 -1.0230176 -0.9381603 -0.704002 -6.8015485 -4.403237 0.1483729 -1.4385195 -2.0400174 1.9174765 2.0498152 -1.7685939 -0.97929525 2.4586692 4.9309154 1.613118 0.55951333 -2.9673176 1.1898189 4.2498693 -7.564939 1.20681 -2.128436 -2.70904 0.16337784 -5.9952273 -0.76020586 -8.376905 -1.6731522 -0.421681 -0.25948521 2.6938543 3.3733726 1.2190351 -3.741366 -1.1742579 7.5288553 7.415394 -4.449785 2.8816411 0.7982776 -3.4381022 -3.996183 -7.0497355 -5.349141 -4.7843747 3.9699428 0.9119303 -6.6894608 -1.0867281 -0.3817302 5.51775 0.53169143 -0.102762476 -0.9020865 8.282197 -2.0662785 -0.33067665 -4.0896 1.0837868 -1.437881 1.3737195 3.6979556	Festuclavine is an alkaloid that is the 6,8beta-dimethyl derivative of ergoline. It is a conjugate base of a festuclavine(1+). It derives from a hydride of an ergoline.
70697793	7.355507 17.436226 0.31882247 -8.619329 -8.160629 -31.847057 -11.235739 0.3679819 12.061308 16.93784 12.960331 -13.81014 -8.762206 21.584871 9.741717 -1.6223469 18.322067 -11.458372 -39.75132 20.936724 -15.897716 -27.219522 -22.431767 -10.221513 -23.253727 1.6329283 3.9319077 31.537518 -0.866567 -14.50273 4.994349 -3.233348 0.18231189 16.804422 33.79448 0.35445282 -4.883545 18.148495 -7.4911804 1.0384914 -20.499262 10.032032 12.452428 -3.283292 -5.6309824 -6.8800373 6.082641 2.942256 -6.1236587 29.077005 19.933487 -11.318695 15.950358 0.81858385 17.150038 7.68602 -5.3344436 16.262527 -8.751016 -1.8593943 10.145121 -17.055819 -3.555434 25.76719 -12.222998 -2.0886297 8.818623 8.097338 4.7584605 -13.16122 -5.834202 11.758421 -20.318348 5.236743 4.2765737 -13.649986 -27.35674 27.82267 7.3629746 15.068031 -14.469809 -9.74248 -4.401418 13.901842 6.108307 -14.580948 11.057131 -4.019231 28.479155 -11.787196 1.9087155 -6.471064 -3.6590488 6.2176833 -8.101124 1.3195466 7.1958623 2.1027687 -9.07629 -6.9982724 10.784928 -13.479559 -23.872784 -2.872642 17.144138 10.814554 -10.482541 -14.814816 -4.258948 14.865533 -16.576195 3.673215 3.9199715 -3.5457857 27.823435 -16.19122 -4.4203653 9.98378 17.844955 18.695002 14.085289 6.636443 -15.665516 -8.003017 18.7867 -40.836132 30.255379 19.285538 -18.531525 16.236141 7.420066 3.1011355 -28.812138 20.13574 32.790237 10.285467 9.603242 -3.0641236 25.550194 25.029884 -14.442999 1.7506698 1.8597615 10.283683 27.505201 -22.903687 -14.870966 22.766846 -20.134182 2.8686523 7.6414227 -0.64534456 -21.159 6.896671 5.432409 5.0978565 24.84802 16.990427 29.928612 -13.328522 -30.580336 2.779659 -14.886996 -8.343167 -4.8830247 -4.600554 43.61342 15.594011 -22.215311 -5.611739 9.037281 20.9535 9.733 1.8457186 -6.065881 -4.8070765 16.561586 22.89925 -13.010936 -3.4255373 -9.091539 7.6108394 -25.372383 -0.36344016 9.502437 -2.0878844 -3.582693 -6.648119 3.7857084 3.2524605 17.853037 15.264607 8.997762 -1.1043417 4.580642 7.9127984 15.860559 3.0250585 5.2970567 7.965079 3.8925133 -3.1688466 14.475484 26.220703 12.498243 4.505383 4.459121 -0.8371447 6.0534034 16.673605 2.9794192 -5.8898826 -14.723241 -13.50408 -1.2572055 13.573282 -0.22038078 -5.658794 4.1234865 -5.7104 3.9711115 -8.317763 -10.952915 9.880117 -9.395154 -14.912059 -12.24073 8.070523 4.8342237 10.796113 5.423556 8.361894 7.8554726 -1.9622688 0.35846078 4.90797 14.436054 -0.47501573 -17.172432 -16.890211 -10.833854 -1.857385 -3.9647894 1.4805621 5.358278 0.102375835 -0.8281815 -1.1344385 -8.664665 -8.414732 7.3821077 7.680008 -9.764401 7.172563 4.042165 14.647039 8.030552 -21.33568 -3.5487983 6.0367084 -14.428206 -6.9919834 -5.7660146 -2.227661 -5.7570014 -8.441856 7.489474 2.2626095 15.852458 -3.1382089 1.0192739 -5.2529693 -3.3435683 13.550593 28.659649 10.12893 -0.68537796 -5.6872344 3.8229792 -0.8245531 -15.370788 -9.213562 -1.6947045 8.643372 12.404652 -18.643496 -15.82085 -8.298739 23.572098 9.152981 10.103004 -6.5620003 35.95805 -3.7864838 -0.39557093 -32.521896 -0.7490735 -8.868695 10.888422 11.889169	16beta-[(O-(2-O-(E)-cinnamoyl-beta-D-xylopyranosyl)-(1->2)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]-3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxycholest-5-en-22-one is a steroid saponin isolated from Ornithogalum saundersiae and Galtonia candicans and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester and a cinnamate ester. It derives from a trans-cinnamic acid.
66728267	-1.2046801 0.5040062 -0.58839786 -3.7087417 -1.5701258 -6.9501376 -4.933434 5.4241524 -0.6951663 4.544659 6.544913 -8.059673 1.4827253 12.530941 7.3755283 -1.6022294 10.414369 1.0934429 -12.906242 3.3988702 -5.5445538 -7.755981 0.092741266 -9.505317 0.79730487 -0.96038294 0.88366085 11.55567 -5.1490006 -2.6881502 -1.1476622 0.5496148 5.355811 5.164734 2.1047406 4.514982 2.6118095 2.8660603 -1.0238855 -0.38451728 -1.0618743 0.39258716 1.4239933 -8.628439 1.3687384 -2.1310914 9.930805 -3.9583867 0.9919613 8.7401705 6.5834537 0.27451232 4.863657 3.971075 -1.938667 4.4526653 -6.31277 -5.8500566 -3.078849 -2.1805334 -1.2029619 -4.8514814 -0.72632015 3.4228883 -0.20191592 -1.176406 1.8523926 2.3155324 -0.2173312 5.4054284 2.362199 0.3979282 -2.4246483 2.8565822 -2.0420933 -4.277328 -7.4237742 11.183447 9.326883 7.178478 1.1544094 -2.9082375 1.612714 0.8382394 1.2288935 -0.9614124 1.7674334 -1.8074272 11.5400915 -4.5392103 -1.5300696 -6.832005 0.09328107 -0.031656217 2.1570294 1.9454376 2.4180696 2.4962053 -4.356107 2.280467 -1.1109651 -6.4621916 -6.7538295 -1.9225723 5.7558146 1.7559376 -1.257475 -2.937523 4.2917504 0.32178017 -6.1600204 -2.644783 -5.3683085 -3.1287062 6.158428 -5.1402802 1.889091 -1.8578863 2.918028 10.368488 4.5160003 0.033796556 -4.8489804 -2.5038636 6.66235 -8.207453 5.696713 7.186257 -3.857651 5.1043677 4.826142 0.17948769 -8.241151 0.40245032 11.172507 5.379713 -2.3615966 -2.3166707 5.3316507 8.528781 -7.1470714 -2.327856 -0.88842285 6.838195 11.564455 -10.852429 -2.5951052 1.1699169 -9.307663 1.8848053 9.09876 -5.6143565 -16.171299 4.9724975 -4.705655 2.2734737 5.2213798 3.1330867 1.9309837 -8.693283 -2.4555953 1.7483535 -2.9236407 -6.1691685 7.425177 -1.473131 12.056175 6.295261 -2.524921 -4.9611115 1.0852433 4.745854 6.305443 -2.052766 1.539574 -3.5129638 6.298017 3.0889087 -5.9264855 3.7509804 8.044046 -3.9225392 -10.03417 -3.6496189 4.5450287 -2.243051 -5.407433 4.2261877 -1.3337955 1.9954274 6.284114 -0.45883542 0.8457385 0.25341472 -4.9995184 0.44383773 3.3427978 -2.948737 -2.2306404 -1.183175 0.60864854 -9.941682 2.604758 2.9369156 -3.3779304 0.37223506 -2.1585813 -3.474493 6.068254 1.2255099 -0.39206067 7.895643 0.52101326 -0.28446013 4.32509 1.9569132 -2.4084003 4.7796035 0.0984565 -3.7619138 2.3068876 -8.456023 -6.61293 -2.2884173 -8.48935 -2.0593774 7.1267743 -2.1498437 3.0897317 -5.785534 3.9225047 9.703247 3.3896198 -2.6962657 -4.955433 -0.43904316 -1.3078727 1.5024517 1.2145183 -4.2804327 0.70735765 -5.7147274 -5.297276 -0.7703579 2.8531854 -0.74681556 3.8807762 -0.6022704 -4.092267 1.8837674 2.6340656 8.881882 4.3121614 1.4468853 -5.4628143 -1.6660392 3.012824 -7.458399 1.033243 -6.7299733 -0.7306074 -4.5441337 -6.1489587 4.3950458 -8.079544 -0.24468078 0.714979 0.14369388 1.4645436 5.87311 3.426221 -3.1268895 -0.20119156 11.356483 11.520965 -2.3482966 1.5912629 5.7578692 1.1802561 -1.155245 -11.249197 -7.0030756 -8.050523 5.8883557 6.372427 -6.4190183 1.8075898 -1.2151923 10.71599 4.348032 2.3451803 2.240364 9.876671 -2.6200106 1.229815 -7.3659263 3.5879626 0.76398563 3.0248067 5.1201067	Isowigtheone hydrate is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a 3-hydroxy-3-methylbutyl moiety at position 3'. Isolated from the root barks of Brosimum utile, it exhibits cytotoxicity against cell lines like MCF7 (human breast carcinoma), PC3 (human prostate carcinoma), HT29 (human colon cancer) and human dermis fibroblasts. It has a role as a metabolite and an antineoplastic agent. It is a tertiary alcohol and a member of 7-hydroxyisoflavones.
25200924	6.8987036 10.433237 5.1105914 -13.398608 3.9945197 -11.169771 -5.5643964 12.88125 -8.333106 6.548366 12.657929 -14.808114 1.8540826 -7.033911 -4.19005 -9.152566 -3.0433345 11.462212 -17.359333 -1.367185 -11.988436 -6.880727 -0.2495718 -23.4328 -6.247399 13.673574 -0.18649437 15.119431 -12.352593 -10.634931 1.1038337 -9.792113 -2.5909376 10.495666 13.239281 10.550254 -9.138022 27.075253 -3.901217 13.21615 -7.2453012 -15.641787 -2.0266635 -7.1280785 -19.48005 -0.08227689 -3.6247373 6.1599603 -2.5378144 10.714924 16.667223 6.313094 11.4408455 10.849409 11.259341 -14.468662 3.3016224 -4.438362 -1.8721519 -5.8087134 -3.1546955 -20.686022 2.1413393 23.511208 12.144562 2.0794048 -0.45185181 -3.2785168 9.255354 -3.0401978 -1.2355953 -2.165319 -10.487947 11.89293 -4.6822915 0.5950223 -4.639733 11.034417 2.6059027 3.4641619 -12.484742 -5.276606 -0.43233374 10.9903345 3.7765658 -0.12426459 9.499726 8.699705 23.214264 -11.342032 4.7962966 12.325175 10.742661 -2.7998073 -0.47883353 -1.4595294 7.658907 -1.9291606 12.57028 13.950549 12.035139 9.726638 -9.69169 -1.6357359 -19.771164 7.9884796 4.4589725 0.13026313 7.4083004 18.83045 -9.26255 9.312729 -14.749173 -1.9268347 4.8210864 1.0146934 -3.4693656 4.738982 12.559528 15.788404 23.500229 5.959108 -17.01528 -1.8588135 8.102412 -28.419382 15.345755 21.50936 5.18979 13.416925 21.743692 -12.563502 -8.557509 9.848231 14.889397 -3.3759913 11.050293 6.334638 25.680086 0.07930032 -12.277161 1.6150588 -1.2197485 9.200042 22.42205 -29.114761 -8.172725 22.96973 -15.382631 3.5699465 8.165035 1.6995707 -13.609631 2.9962263 -9.995489 8.383554 13.037773 21.874718 28.819866 -1.6067406 -19.645395 4.5990906 -12.941903 -14.658636 14.416966 0.24865453 13.041199 17.527023 -12.382738 14.327181 10.640296 17.758577 -2.698851 1.1621755 -5.51011 -2.8504372 27.334349 10.154899 -20.248882 -24.848183 2.1712065 3.3129823 -9.561861 2.1835365 12.389208 8.191005 -3.015041 2.1038287 10.654344 16.66823 4.179151 26.389595 -4.4183846 -0.52597016 -3.3660464 0.8217447 3.2860117 13.299331 7.0328283 2.9388483 -17.11611 -3.1603487 8.061516 9.418127 4.3638115 -12.834603 2.3014474 2.3304927 1.4557905 4.7211657 -9.468129 -3.2256105 9.495575 -17.006575 -1.1502587 -1.5638611 -12.938085 -2.5209086 20.26513 -5.102705 -7.672353 10.086833 -11.4653015 9.94011 -34.509617 2.622402 -8.883198 0.804351 -13.37027 12.801008 0.61342615 6.1961718 -11.311143 -10.157413 2.2160177 1.5983263 24.459164 -0.62553537 -7.9852853 2.347185 -0.19716974 -5.1916065 6.708241 -6.4031563 8.176783 5.786822 5.2832794 -3.7774458 -5.6602645 13.673204 11.167564 -2.828012 -2.4763608 1.2947631 2.9821997 -4.3778443 10.464074 -16.121786 -12.188002 -7.913956 4.171044 -10.503231 0.99737805 -9.3123865 13.068294 -1.9669592 -1.1305726 -12.681401 14.256964 -7.231031 -9.8504715 -5.913397 5.901731 3.4266684 4.061883 22.68011 -7.7848644 -12.854933 13.88001 -6.394571 -7.2378864 -4.6738744 -8.290946 -5.3087654 16.749006 6.819996 4.7065153 -4.5946684 11.055811 9.190611 18.101517 5.6015997 12.06435 -1.2728354 8.56307 -14.1175785 8.851053 -0.21706685 8.880368 11.811442	1,2-dioctadecanoyl-sn-glycerol-3-phosphate(2-) is a 1-acyl-2-octadecanoyl-sn-glycerol-3-phosphate(2-) in which the 1-acyl group is also octadecanoyl; major species at pH 7.3. It is a conjugate base of a 1,2-dioctadecanoyl-sn-glycerol-3-phosphate.
437593	-2.2335806 2.1362805 -0.5412605 -2.4138331 1.1267122 -4.6307216 -3.5674922 0.8076881 -0.9355884 -0.12165676 2.351501 -3.8740451 2.285964 3.0585356 0.46584857 -0.5993868 -0.92983335 1.0155149 -6.475101 3.6633792 -3.1571033 -1.0327724 -1.216427 -2.4450314 -1.7281264 0.22422606 -1.2370445 2.4174395 -2.18236 -2.5815299 0.83671844 -1.1193075 1.4674029 1.5606425 1.0504849 0.8686947 0.18830931 2.0368845 1.9640898 1.476781 -0.79966044 -0.25006187 -1.2923851 -0.9963272 -2.7738554 -1.8155816 0.918565 -0.30756053 -0.32434243 1.7913353 2.240174 -0.16748205 1.1794695 1.3741933 0.7975841 -1.0790324 0.6413754 -2.0921516 -2.7788844 -1.8497918 -3.0929518 -2.1627488 2.173681 3.5541432 -2.3619652 1.1854143 -0.015640058 0.9598305 0.48272645 1.0233833 -0.9645791 3.0503254 -2.5196648 -1.0736713 -2.0407734 1.2637252 -3.5223835 1.1620538 0.98683417 5.2792516 -1.0778124 0.025199205 0.90139157 2.471834 0.7237108 -0.43286783 2.800533 0.40210637 2.8421333 -0.2756212 -2.775528 0.09856892 -0.82086605 0.70876586 -0.59791857 1.0733366 -0.044877924 1.205889 -2.3319817 -1.1664873 0.21006367 0.2698508 -1.7772726 -2.6594899 0.8513852 -1.562294 2.089093 -2.819786 -0.87884986 2.0386972 -0.22947502 -3.7915926 -2.763412 -0.08894488 2.2812579 -0.99264264 3.3863611 1.6680236 3.090125 1.50774 1.5754458 -0.41309625 -4.268215 0.18816333 2.9740157 -3.573908 4.757839 2.69739 2.509681 0.59141237 4.852998 0.46500012 -3.8031638 2.6062593 4.497023 1.2973932 -0.45090228 -1.8219976 5.1358037 3.2018063 -0.54352605 -0.0374974 0.66771686 2.6079671 5.206142 -5.690517 -0.30193648 1.9780239 -4.680038 1.4576904 2.6103895 1.3108869 -6.383003 0.3695352 -0.640437 0.45734417 3.4786427 1.5854338 2.7133763 -3.267046 -1.8945097 1.6339703 -2.0777905 -3.1521144 1.7131559 -5.6523256 5.5432873 2.1378527 -1.4179183 0.0074772798 -1.5726465 0.858986 2.2890215 -0.456386 1.0361724 -2.2960925 4.171257 1.9775519 -1.9292344 -4.134954 3.3439977 -1.0521849 -1.6958646 -1.149315 5.4529443 -0.9881209 -3.9850838 1.811673 0.98181313 1.2888124 6.8704853 2.9313278 0.5552759 -3.2692623 -2.2067668 -0.21392292 0.7423789 -0.9349854 0.24561773 -2.3454857 0.3944537 -3.6288958 2.2216837 0.8325476 -0.52240354 1.9732214 1.8556681 1.5783308 4.226903 3.9053807 1.1822901 2.1929047 1.0528868 1.4122728 1.8867964 2.1640992 -2.2082744 2.7058065 0.921207 0.055592995 0.73228717 -2.836025 -2.629708 0.17558163 -5.610673 -0.2311298 0.05814459 -1.72817 -1.1916643 -0.3946616 -0.8545821 4.1531777 -1.3739568 -2.9326472 1.7355895 2.0782793 1.0235893 0.28469568 0.8970913 0.5504445 1.5333722 -1.1214389 -1.5380169 -0.8867558 0.94229263 -2.260267 0.83655566 -0.011023581 -1.9481704 0.69131947 1.8021883 1.8322974 0.13242422 0.4076328 -2.3884783 2.2392902 2.1757226 -5.037994 0.69284725 -0.29756373 -1.2171888 -1.8360136 -1.3922255 1.0478444 0.0042811334 -0.17619902 0.36864197 1.0683386 2.079001 0.18321335 -1.226047 -0.15646815 1.6838052 3.6279142 4.8205924 -3.5114121 2.2203205 0.6147627 -1.2371252 -1.781611 -2.5390072 -2.4849014 -3.3793647 3.186314 4.174444 -2.6952977 1.8722388 -0.3934337 1.3839314 -2.8016052 4.9975 0.84730726 2.3670363 -2.7495306 -0.7866527 -2.4204416 -0.09664752 0.36846545 1.1388534 2.1503909	Histidine methyl ester is an alpha-amino acid ester that is the methyl ester of histidine. It has a role as a metabolite. It is an alpha-amino acid ester, a histidine derivative and a methyl ester.
11497466	0.49647415 11.387622 -5.914471 -8.401093 1.0754864 -6.8647695 -14.920021 6.2098475 -5.745713 3.1353526 11.451606 -12.951319 -0.59460986 19.349518 5.453896 -4.1459584 8.578499 1.550689 -12.663221 8.751471 -6.6235113 0.359801 -4.478895 -10.693617 0.11851163 -1.9191059 -1.6455063 13.782276 -5.644012 -7.1865845 2.3168004 1.089826 4.8777237 9.036488 0.85649645 6.501577 4.2990966 4.787288 -0.37371042 -4.252602 -2.951267 4.662174 2.8314037 -7.0838556 -0.6449978 -4.3397064 13.652085 -10.260261 1.6452637 4.778221 9.74135 -2.3922408 4.607214 3.8970473 -3.207752 -0.10483875 -4.7943897 -6.648626 -9.453122 -1.609071 1.9229294 -1.7089994 -3.5444102 4.0755906 -2.9800146 1.8284127 -1.8273963 2.352626 -2.5834136 6.2742653 1.5864077 -0.18777084 -4.214492 -1.0272646 -3.7506592 -1.1807398 -6.4185615 13.263616 14.69472 13.061279 -0.4903386 -7.794707 1.9776124 4.3019366 0.24925001 -4.497058 0.47390676 -3.6884546 15.831603 -8.362923 -6.3351398 -10.518967 -2.177903 0.3915463 -0.44355428 6.079729 -1.045944 -0.6521927 -8.516998 4.1171227 -4.2546353 -12.052285 -10.38085 -3.1123984 6.5336094 2.6537416 0.112385854 -9.070906 0.48828515 5.7532096 -6.210096 -3.2203398 -5.9783754 -4.937853 15.06084 -8.626763 3.8947237 3.420723 3.627872 10.503231 3.3630333 -3.117106 -6.424286 0.73176026 14.207153 -10.965367 13.248673 9.581031 -1.0921422 5.3763103 6.754328 1.635118 -17.095224 6.6021924 12.7661085 5.579139 -2.170138 -5.5006776 4.844322 11.354156 -4.143595 -2.8749163 -1.0846369 5.5113287 13.404593 -9.069925 -7.0859776 6.8238454 -11.777459 3.0986292 13.285744 -7.806507 -16.759375 2.8170238 -5.330491 -2.2455385 4.4150467 2.5599787 2.5582542 -12.380907 -2.993291 -3.4427881 -12.703419 -4.5414963 8.483069 -8.302634 15.906708 8.36726 -4.34338 -5.553085 -1.3350873 -3.5500877 11.627605 -2.8057203 5.141587 -4.132528 5.102936 4.262077 -7.8828244 3.1362917 11.4305105 -0.310655 -6.4441175 -2.2653365 6.706258 -0.32886574 -9.428609 8.3134365 -2.938414 2.9331589 13.240999 -6.211588 0.27377525 -3.2422657 -8.988043 -4.7031755 0.6752434 -3.3508146 0.7214141 0.012427412 7.01458 -12.974694 0.022579849 3.2467093 1.3293515 7.1891665 1.977302 -4.1491036 10.034933 7.192109 -1.7639514 11.821673 3.958658 6.2778387 8.933038 3.4967206 0.33058834 4.397175 -5.4548316 -2.6685812 7.509698 -18.290405 -12.943971 -8.352008 -10.963605 -0.57722056 12.374807 -9.104284 3.157114 -5.5368204 -0.08336283 13.207035 3.5076497 -7.146514 -1.7113554 3.193081 -4.6075854 2.6002822 3.1899033 -1.2068691 2.0260673 -12.113567 -11.118592 -0.005348727 -4.964314 -5.702447 8.742156 2.361445 -8.932448 2.2578917 5.6590085 11.025784 13.467738 -1.429883 -8.793262 1.5204326 7.380658 -5.569488 1.8012682 -15.388769 -2.4840999 -4.3421144 -10.844749 9.891773 -12.453035 -0.6985265 -6.159331 1.1549869 0.36960033 8.691892 2.2196476 -2.4591086 1.8124279 12.820969 18.986935 -11.815709 3.405339 6.7048993 -2.1063123 -0.37545082 -15.3458805 -9.411889 -6.953435 13.267784 6.261183 -6.1653996 5.4582486 -1.0082943 6.3404326 -3.37022 1.1723115 -0.8009597 14.747875 -7.802854 2.808688 -10.328932 1.5672789 1.6244519 -2.0944457 7.66965	GR 127935 hydrochloride is a hydrochloride obtained by reaction of GR 127935 with one equivalent of hydrochloric acid. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It has a role as a serotonergic antagonist. It contains a GR 127935(1+).
442701	-3.6075206 1.7979667 0.07429519 -2.754734 1.5549809 -6.538359 -5.8677893 0.68986773 -2.6920927 1.9603268 6.6983423 -7.89612 2.3375971 11.311392 6.295195 -0.59508306 3.6158788 1.5682287 -9.309121 4.839265 -2.781108 -3.433378 1.7914433 -7.2885118 0.40750182 0.111546755 -0.80798066 8.919292 -3.0838141 -1.3392425 0.6978946 -1.6597553 3.1909804 3.1250281 -0.30241486 4.0878177 0.777612 2.29846 0.41116893 -1.1537323 -1.3926699 1.5558258 0.5919608 -6.376137 1.2564279 -5.3273435 7.144611 -5.0427284 1.7401108 5.082003 5.099747 -0.30585453 2.483574 3.4101005 -1.7944068 1.1720071 -4.243561 -4.2301307 -3.3407598 -1.3962139 -4.4989243 -2.4189458 -2.9993885 3.6943734 1.6288056 -2.2304056 -0.301787 -0.42076153 0.2166233 3.3829343 1.7070731 -0.18985105 -0.49008453 2.5499556 -2.2678363 -2.964282 -5.6242805 8.526189 6.1132827 6.62046 0.27716708 -4.1116333 0.042657316 -0.9966615 0.6929865 -0.92134255 -1.0979282 -3.448476 8.979565 -2.4928975 -1.7393017 -3.989286 1.0000979 -0.8025584 3.0742948 1.2245502 1.4275361 0.75268745 -3.980422 -0.18003665 0.25829366 -5.3289385 -6.1093173 -3.443703 3.335713 3.0730464 0.82013434 -6.5474424 2.5562017 0.9994342 -3.5963676 -2.9038544 -5.270434 -1.3542145 6.2814074 -3.376047 4.022919 -0.608626 0.96532804 4.626373 3.7606285 0.3637557 -4.464241 -1.105197 7.576166 -7.9959474 4.3078175 5.5983133 -2.6013832 1.3205519 3.8243475 1.1034158 -7.11696 0.46378708 7.6235447 4.2616286 -1.6595985 -1.9341173 4.4595523 5.0520487 -4.6412997 -0.7192459 -1.728533 2.4960775 8.661891 -8.040292 -1.5770388 0.3282854 -6.1093636 3.6507373 8.135944 -3.5584705 -11.8409395 2.156415 -3.4721606 4.0870667 4.897004 1.0325063 1.9990765 -6.6212416 -4.365336 0.38719016 -1.4740746 -3.1611748 8.350872 -2.9798408 8.8587885 4.8308744 -2.1731994 -3.0034478 1.4241005 1.7521504 5.21202 -1.0733992 2.710714 -2.6424534 4.8767 1.3666952 -6.740154 -0.13232443 6.3211703 -1.0190779 -6.5934963 -3.0820107 5.5217657 -1.6960759 -5.392888 2.6870964 -0.21636155 2.50101 4.3788595 -1.5210938 0.64611137 -1.6176782 -4.5078464 0.152581 2.0029988 -1.6123194 1.0057327 -1.4615934 1.0590655 -6.418994 2.5303032 2.3528614 -0.26891956 -0.93852115 -1.4979801 -0.4619127 4.8139367 2.965745 -2.284999 5.173469 1.2619715 -1.5456963 3.1962674 0.35441095 -2.7074504 4.2159514 0.6972641 -3.1725845 3.2392635 -7.7278666 -5.951659 -0.09200975 -6.8267155 -0.56845963 6.314624 -1.8734475 -0.9289583 -4.2429523 2.5988245 8.369119 0.118863404 -3.1816068 -2.319828 1.490744 -1.4496791 0.76139677 0.98485285 -0.64410156 0.39529845 -3.608854 -1.7927881 -0.6933255 1.5321383 -1.9771141 2.791292 -0.7470007 -2.3803382 1.996397 0.068621196 5.1961117 3.9035623 0.19075793 -3.8308692 -1.5892322 1.7632165 -5.1840687 0.15917388 -5.1484923 -1.0210719 -4.6001563 -4.995081 3.7083867 -5.298671 -0.12193367 -1.5318539 1.096218 0.5897553 4.53108 1.4345825 -2.7590718 0.45576376 7.4080067 9.058593 -3.3025434 3.407935 4.985949 2.342968 -0.40174916 -7.7519813 -7.0365195 -7.094413 5.6293483 6.74964 -3.411368 5.69368 -0.52121055 5.963496 -0.4899969 1.6185551 1.5620924 6.707545 -2.4142919 1.9930485 -3.5844083 0.856228 -2.3426335 1.9106072 5.2861323	4,4'-dihydroxy-3,5-dimethoxydihydrostilbene is a stilbenoid that is ethane in which one of the hydrogens is replaced by a 4-hydroxyphenyl group and one of the hydrogens of the remaining methyl group is replaced by a 4-hydroxy-3,5-dimethoxyphenyl group. It is a member of phenols and a stilbenoid.
72193666	-2.2850747 5.6003823 -2.4852824 -3.0185509 -0.091857046 -14.095331 -3.4329948 1.338749 4.122535 3.2283483 6.0184226 -9.077657 -2.4264886 13.506011 8.462746 2.4126513 7.60209 -2.3599272 -19.492094 8.364654 -4.479302 -12.432716 -3.5709665 -6.2402086 -2.057361 1.1177921 0.92954993 11.199748 -0.1782013 -2.560793 2.4557426 -2.8686495 5.717746 8.102279 7.2299666 1.5746702 -0.5129072 4.9770317 -1.1541508 -3.944873 -8.033823 3.5460947 0.39846474 -5.4688244 1.7312372 -4.074703 7.7923408 -2.0691905 0.47324955 15.715745 7.981678 -2.4102643 6.5822325 2.8049366 4.0481386 3.8640218 -9.833149 1.3626367 -3.7735972 -1.45775 -1.5008446 -5.186196 -2.5771093 4.8728566 -2.3545787 -4.197325 4.3881764 4.917304 -1.8916413 0.32753968 3.3481255 0.49436575 -2.7947376 2.9228919 -0.28148896 -7.9101415 -13.311324 14.838211 9.172572 6.719011 -1.5339016 -6.815462 -1.1013194 -0.0068519767 2.0436904 -3.2348058 2.5627224 -3.5674524 12.826779 -5.817775 -0.6285958 -6.2310762 -1.6217909 0.6787652 -1.0095391 0.8809359 4.580972 1.8110608 -5.068763 -2.5578022 4.840449 -9.138106 -13.34073 -1.8397173 11.685227 3.4920604 -2.5391355 -3.819114 2.232193 -0.36764562 -7.226915 -0.081619695 0.681326 -1.003364 14.356888 -8.297437 -0.24987543 -0.6105208 6.45814 8.946372 7.1400843 1.4327588 -9.444782 -4.8585796 10.097526 -14.148833 9.148556 8.588525 -10.07778 4.990666 0.9096883 2.1739702 -12.589271 3.0242963 17.943409 8.459078 1.9801551 -4.4794846 8.322608 12.502133 -5.09002 -1.7487628 -0.5293775 5.3953304 15.4765835 -8.426722 -4.3418136 5.6271887 -11.725853 1.6245737 10.792696 -0.98262453 -16.824577 3.942595 -3.379609 4.740935 14.286716 3.4758127 3.6229877 -9.566892 -9.642846 0.5243782 -3.4625678 -3.2436476 8.125372 -3.6488023 21.1415 7.002866 -7.080632 -8.045767 1.2568356 6.0319 9.647834 -3.4979951 0.19988127 -1.1803629 6.582969 4.7932987 -4.6012 5.949893 -1.236733 -1.2630751 -14.365825 -4.0864334 3.5424795 -3.704332 -1.7677987 -1.7766012 0.68685687 1.1458234 5.112791 1.0985153 2.0955002 3.90655 -7.098478 2.870225 5.847387 -2.4463336 -0.8991133 -0.41756234 3.1108787 -8.826561 4.6220946 8.816274 2.1263535 -1.4186265 -2.105437 -2.6384256 4.58236 5.1630125 0.6864865 4.2942133 -3.230386 -4.3663106 0.8392779 4.5082655 0.01671236 3.5745053 -0.33694953 -6.2066827 2.87428 -10.165261 -5.351243 2.7921603 -6.913213 -6.9571967 1.5666847 -1.6716669 2.5406678 -4.2384734 6.909412 8.548896 5.280453 0.12149058 -5.325524 0.43533972 0.31207532 1.8336298 -4.1751227 -6.863588 -1.7199514 -7.257566 -6.770529 0.75244796 5.77682 -1.1580378 1.896887 -2.134251 -2.5420089 -1.3559833 3.695798 9.111497 -1.5334382 5.523083 -1.5936273 2.901896 3.0281236 -12.076178 -1.8904568 -1.7534198 -3.7049975 -7.4299245 -3.9136963 2.3697493 -7.888888 -1.1712383 2.592586 2.289787 4.075137 5.243762 3.9623058 -3.8049376 -0.6761723 10.178318 13.964495 2.2461917 4.7303762 2.88354 4.30114 2.0372694 -9.892186 -8.272086 -3.95235 7.199134 9.580021 -10.540985 -1.2641525 -3.0832014 12.206714 3.4944453 -0.14555544 -2.810683 14.045239 -1.2566819 3.0184965 -11.611127 4.2256427 -6.662895 4.965561 5.630427	(+)-epitaxifolin 3-O-alpha-D-arabinopyranoside is a flavanone glycoside that is (+)-epitaxifolin substituted by an alpha-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-D-arabinopyranose and a (+)-epitaxifolin.
16129706	-18.190258 25.314825 -25.644707 5.217005 0.8991873 -26.647202 -14.07363 5.510604 -14.253285 11.172824 -5.345467 -33.232468 -2.0682335 7.4303174 -9.482513 -4.866148 0.09277065 13.360311 -37.39308 11.011707 -26.269653 -20.678383 -11.986039 -31.958403 -12.300234 18.748783 1.0071642 22.37108 -16.719152 -22.453135 -7.899568 -14.487542 11.813509 23.34171 15.987987 14.969202 -15.548975 0.32368925 -12.586708 12.6409855 -0.02289033 3.0220613 -7.152505 -6.1362305 -32.372185 -16.842186 9.91814 17.975367 4.256433 19.894659 12.555218 -0.54286283 12.79742 17.664835 -2.809097 -8.126403 4.9818206 -7.6815767 -11.232472 -9.314304 -7.726991 2.8540802 10.722865 22.590385 -13.26325 1.3719819 18.025692 25.240643 -1.6444714 -2.6360111 -2.38603 29.116064 -29.191853 -16.107355 4.3185177 -18.805073 -29.855297 32.77097 24.790407 33.672287 5.239459 -25.850504 7.1567454 32.276478 1.170677 -0.865278 20.323847 -0.5499801 41.125813 -19.55053 -4.653322 -16.38828 -1.3362322 11.623572 -17.62386 20.92805 0.5677891 -0.31538475 -19.05595 -1.7094084 -5.029908 -13.73201 -36.368122 -11.561305 40.07352 -2.3516607 5.835167 -15.083844 -0.5548015 40.844173 -18.507841 -27.728415 -37.37079 -8.564249 33.1108 -16.368526 22.237135 5.5935483 13.197051 34.325985 14.043887 -6.4509864 -43.333324 -10.953055 39.257164 -44.466858 51.241528 24.158228 5.2256517 32.787365 43.352417 -22.335526 -30.213722 27.516506 49.391968 6.127255 9.20423 -9.496559 30.733902 28.00675 -12.604251 -13.463223 1.9208416 35.41961 52.113926 -20.41094 -11.921567 27.752636 -34.270813 1.2778445 23.847862 -7.9305973 -60.76092 4.310693 -4.7169394 -8.705596 48.78205 10.090271 25.832722 -40.08298 -21.265385 8.379328 -47.940617 -16.324379 18.38362 -19.460705 51.43322 27.80831 -19.18663 -23.036295 -14.356414 18.80586 30.03936 -12.920822 3.8101146 -26.608639 25.95253 36.81504 -30.037361 -7.0453253 14.790313 -3.5181139 -23.498373 -18.77526 32.10025 -13.318708 -9.788324 21.264212 21.444506 -0.5728791 40.997433 20.171783 10.179571 -12.898479 -21.925163 12.63658 14.4977665 16.106056 -0.4864476 -4.8960986 -7.5306487 -40.575455 21.356754 29.235466 3.580627 4.112537 9.120194 -14.781625 7.170787 10.104576 16.939222 19.288988 17.261013 -5.464291 30.803885 15.610266 -11.576242 -0.7595862 -9.5966835 -10.391 20.69429 -38.643345 -20.503529 -3.9283695 -52.443546 -15.443343 7.8550363 -12.503991 -14.481818 -6.2784314 -0.55129826 23.862713 1.4414043 -7.2425766 -1.5515761 -1.5667952 17.398035 -0.34632635 8.413577 -3.10711 9.44067 -22.239937 -12.969635 5.0123405 0.51811093 -22.408054 8.327303 -3.9590976 -6.2836795 13.056431 42.024536 21.69594 -13.610749 11.7966175 -21.920034 15.643964 31.478851 -34.15787 -2.3162386 -19.268942 -9.501383 -28.567574 -38.40964 6.2191525 -20.829494 -3.8077738 5.110401 9.524045 22.882547 9.655177 -2.2025068 -10.336947 -3.5882723 28.77725 32.70204 -16.666037 10.583466 8.452347 -8.680268 -24.15908 -43.074635 -26.155416 -21.285767 18.696505 35.04675 -23.889334 -0.6313519 9.792589 38.929455 -3.7266138 12.545046 -20.666994 42.20332 -8.670403 3.6632211 -27.764929 20.450596 -4.595821 1.6807238 18.441645	Somatostatin is a fourteen-membered heterodetic cyclic peptide comprising the sequence Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys cyclised by a disulfide bridge between the two Cys residues at positions 3 and 14. It is a heterodetic cyclic peptide and a peptide hormone.
72551444	-2.2850747 5.6003823 -2.4852824 -3.0185509 -0.091857046 -14.095331 -3.4329948 1.338749 4.122535 3.2283483 6.0184226 -9.077657 -2.4264886 13.506011 8.462746 2.4126513 7.60209 -2.3599272 -19.492094 8.364654 -4.479302 -12.432716 -3.5709665 -6.2402086 -2.057361 1.1177921 0.92954993 11.199748 -0.1782013 -2.560793 2.4557426 -2.8686495 5.717746 8.102279 7.2299666 1.5746702 -0.5129072 4.9770317 -1.1541508 -3.944873 -8.033823 3.5460947 0.39846474 -5.4688244 1.7312372 -4.074703 7.7923408 -2.0691905 0.47324955 15.715745 7.981678 -2.4102643 6.5822325 2.8049366 4.0481386 3.8640218 -9.833149 1.3626367 -3.7735972 -1.45775 -1.5008446 -5.186196 -2.5771093 4.8728566 -2.3545787 -4.197325 4.3881764 4.917304 -1.8916413 0.32753968 3.3481255 0.49436575 -2.7947376 2.9228919 -0.28148896 -7.9101415 -13.311324 14.838211 9.172572 6.719011 -1.5339016 -6.815462 -1.1013194 -0.0068519767 2.0436904 -3.2348058 2.5627224 -3.5674524 12.826779 -5.817775 -0.6285958 -6.2310762 -1.6217909 0.6787652 -1.0095391 0.8809359 4.580972 1.8110608 -5.068763 -2.5578022 4.840449 -9.138106 -13.34073 -1.8397173 11.685227 3.4920604 -2.5391355 -3.819114 2.232193 -0.36764562 -7.226915 -0.081619695 0.681326 -1.003364 14.356888 -8.297437 -0.24987543 -0.6105208 6.45814 8.946372 7.1400843 1.4327588 -9.444782 -4.8585796 10.097526 -14.148833 9.148556 8.588525 -10.07778 4.990666 0.9096883 2.1739702 -12.589271 3.0242963 17.943409 8.459078 1.9801551 -4.4794846 8.322608 12.502133 -5.09002 -1.7487628 -0.5293775 5.3953304 15.4765835 -8.426722 -4.3418136 5.6271887 -11.725853 1.6245737 10.792696 -0.98262453 -16.824577 3.942595 -3.379609 4.740935 14.286716 3.4758127 3.6229877 -9.566892 -9.642846 0.5243782 -3.4625678 -3.2436476 8.125372 -3.6488023 21.1415 7.002866 -7.080632 -8.045767 1.2568356 6.0319 9.647834 -3.4979951 0.19988127 -1.1803629 6.582969 4.7932987 -4.6012 5.949893 -1.236733 -1.2630751 -14.365825 -4.0864334 3.5424795 -3.704332 -1.7677987 -1.7766012 0.68685687 1.1458234 5.112791 1.0985153 2.0955002 3.90655 -7.098478 2.870225 5.847387 -2.4463336 -0.8991133 -0.41756234 3.1108787 -8.826561 4.6220946 8.816274 2.1263535 -1.4186265 -2.105437 -2.6384256 4.58236 5.1630125 0.6864865 4.2942133 -3.230386 -4.3663106 0.8392779 4.5082655 0.01671236 3.5745053 -0.33694953 -6.2066827 2.87428 -10.165261 -5.351243 2.7921603 -6.913213 -6.9571967 1.5666847 -1.6716669 2.5406678 -4.2384734 6.909412 8.548896 5.280453 0.12149058 -5.325524 0.43533972 0.31207532 1.8336298 -4.1751227 -6.863588 -1.7199514 -7.257566 -6.770529 0.75244796 5.77682 -1.1580378 1.896887 -2.134251 -2.5420089 -1.3559833 3.695798 9.111497 -1.5334382 5.523083 -1.5936273 2.901896 3.0281236 -12.076178 -1.8904568 -1.7534198 -3.7049975 -7.4299245 -3.9136963 2.3697493 -7.888888 -1.1712383 2.592586 2.289787 4.075137 5.243762 3.9623058 -3.8049376 -0.6761723 10.178318 13.964495 2.2461917 4.7303762 2.88354 4.30114 2.0372694 -9.892186 -8.272086 -3.95235 7.199134 9.580021 -10.540985 -1.2641525 -3.0832014 12.206714 3.4944453 -0.14555544 -2.810683 14.045239 -1.2566819 3.0184965 -11.611127 4.2256427 -6.662895 4.965561 5.630427	(-)-epitaxifolin 3-O-alpha-D-arabinopyranoside is a flavanone glycoside that is (-)-epitaxifolin substituted by an alpha-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (-)-epitaxifolin and an alpha-D-arabinopyranose.
48	-0.2774328 2.2782376 -0.73040485 -1.6420673 -1.3832599 -4.2043333 -0.95356894 2.1555488 -1.4771836 2.2433164 0.3693799 -3.3299956 0.35618377 -2.8087752 -1.4018003 -3.1171744 1.371228 -0.48112446 -4.05742 1.1552297 -1.310226 -3.114271 -1.3164129 -3.405721 -0.8263892 1.5165132 1.8273988 2.3506708 -1.8418144 -3.9748049 -1.7147375 -2.0107267 0.9708008 3.7419496 1.0908402 1.624336 -1.2826024 2.7621663 1.6471115 4.8917627 -2.273331 1.0469464 0.20584139 -0.8871921 -4.7580066 0.7649927 -0.86991376 1.5512476 -2.0802436 1.8642573 2.1115093 0.8957932 0.8336298 2.6048803 1.7063962 0.72416145 0.582848 -1.1228118 -0.09241753 -1.3336316 0.76518667 -1.9807625 1.056257 1.1033558 -3.117409 1.642456 2.3532434 1.1568474 1.0150887 1.0374072 2.3539376 3.3309338 -3.8689504 -0.49920702 -1.2846235 -2.0627644 -2.2411087 -0.5353674 0.85419774 2.9296129 -2.0602279 -3.510868 -2.1281898 2.3402278 2.3488905 -1.255877 -0.69726855 2.157169 0.7243621 0.05102684 -0.9191142 1.519614 0.20582926 2.8446982 -1.1390306 0.11058885 1.4748151 -1.8977147 -1.9427454 -0.7292565 1.6028106 -0.45780838 -2.617599 -1.9105593 -1.0856589 -0.77073944 -0.8319212 -0.717403 0.19230579 2.2490046 -0.06914282 -0.39400357 -2.9648986 0.06994972 0.92012626 -0.26582354 2.4177241 1.9654797 0.4802267 2.5174668 0.5253355 -0.43176234 -1.4761798 -0.8110415 -0.4255556 -1.7819637 3.647984 3.3313 0.06398013 1.2980876 3.3856332 -0.030715216 -3.0778806 2.2478335 2.714475 -0.034678694 -0.35767418 0.71364844 6.4609737 1.2060833 -0.50477356 -0.88711476 -0.52067953 3.0829823 4.021861 -4.718269 -1.8717062 2.6750991 -1.9950423 1.0325934 0.5922091 -0.06401847 -3.0875924 -0.28967986 0.6183813 0.5345236 4.7484922 2.390971 4.152881 -1.4648457 -5.691407 0.6623767 -0.30157766 -2.5765584 0.8375163 -3.0412552 4.826545 2.732114 -3.2868943 0.5174649 -0.61569285 1.7544242 1.8879223 0.5783652 0.38301295 -1.1149693 4.2369065 3.6275384 -2.218709 -3.939357 2.5075762 -1.65727 -3.5332274 0.8390982 2.102335 0.9144313 -3.0927923 0.5827309 1.060549 1.5838807 4.0941167 3.407035 1.7170463 -1.2554731 -2.5194476 0.94466364 3.0216599 2.1926033 1.0497402 -0.5803663 -4.087107 -1.1822313 0.5379545 2.9177325 -1.2631198 -1.6591536 2.1567457 1.5070816 2.234378 2.4955704 0.846589 1.3086791 0.88954973 -1.5961041 3.7686698 -0.35464624 -3.2801135 -1.7076322 3.3525176 0.3059683 0.22848672 2.413708 -3.4235322 2.3332086 -4.919618 1.294363 -0.8675349 1.4895858 -2.8128562 1.6115777 0.40379542 1.284359 -3.8159697 -1.8618267 0.74161816 2.0973825 3.379108 -1.3599676 -1.0742161 -1.1111636 0.7420641 1.5130004 -1.0314653 0.14206533 -0.13016352 -3.6951602 0.39235228 0.5836072 -1.4056772 0.544614 3.9250424 0.13015778 -2.3274891 1.6261921 -0.26023427 1.3512726 2.8895748 -1.7029302 0.08510755 -2.5057342 0.55998904 -4.527836 -0.13221398 -0.83077955 0.3656671 0.765683 1.4238949 0.59952676 2.0234885 -2.382722 -2.5624735 1.5942132 2.8464572 2.5206149 1.2285538 0.79609525 -1.4561057 -1.1095606 -1.3735514 -0.7667645 -2.0769937 0.58728313 1.23421 -2.0422978 1.1182342 -0.95829445 0.64506584 0.29033 1.3177363 -0.7871799 4.7325854 -1.1140466 1.247772 -0.54536605 0.013804429 -2.5776358 1.9703958 0.24110064 2.967969 2.8076568	2-oxoglutaramic acid is a 2-oxo monocarboxylic acid. It derives from a glutaramic acid. It is a conjugate acid of a 2-oxoglutaramate.
9840966	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Alpha-(1->3)-galactobiose is a glycosylgalactose comprising two alpha-D-galactose units joined via a (1->3)-linkage. It has a role as an epitope. It is an alpha-D-galactosyl-(1->3)-D-galactose and a glycosylgalactose.
3033702	4.0702057 7.7186427 -2.6234777 -6.923188 -3.0357368 -9.692919 -4.101395 1.9414696 -5.5945706 3.0943074 4.707698 -7.350459 0.75415105 2.0810874 -0.45004332 -2.6248295 3.3117704 1.9435207 -3.8713725 7.397062 -6.6492662 -2.696794 -5.4540825 -7.529911 -4.345287 1.3069975 1.5239979 6.531938 -3.496441 -5.989437 -0.3036254 0.10414807 0.92000115 7.872282 4.3831987 3.2796543 0.7898449 2.66968 -1.0873393 5.1197143 -6.1882453 2.3932867 6.020418 0.919313 -7.4915004 -0.16874447 4.521504 -2.6924486 -3.4727325 0.9497136 6.3464317 0.73118395 0.22707458 3.0864344 -0.37106627 2.4964232 1.6440128 0.6513792 -4.030763 -1.8703543 1.8733604 -4.4654717 2.4625385 10.4106 -6.04104 3.1545565 0.6866529 2.2849538 0.080384836 -0.12909606 -0.76893103 7.2559524 -7.4057484 -2.4214315 -1.8624603 -4.051812 -6.0473866 5.015375 4.131006 8.571145 -3.8790958 -5.2816906 -0.991666 8.479697 2.0873907 -6.2637644 0.87246823 0.4247658 10.865151 -1.8788059 -0.86124253 -3.7021313 -3.9772694 5.4250956 -2.8841686 4.951514 -1.5776378 -2.248786 -7.131164 0.12483775 1.741054 -5.0112805 -6.8491964 -3.9806328 3.0590088 0.21316223 -5.1919503 -5.530838 -3.5193574 8.317435 -3.6904557 -4.1907873 -4.5971775 -0.11132854 4.713107 -6.3992395 3.8031685 4.8878894 2.2482235 7.753984 1.9697204 -0.30368897 -5.034823 -0.028843328 8.35144 -10.179819 11.318709 9.404637 -0.062307015 2.9433143 7.61055 1.3640151 -11.174674 6.334628 9.882069 -0.51818997 -0.37017736 -1.723492 8.970951 1.8069174 -3.4956384 0.18697755 3.4842079 4.941202 10.195093 -9.557887 -5.225124 7.47165 -5.318346 3.2971885 4.0827045 -3.4090955 -5.217618 1.4424796 -0.49784166 -1.2195259 5.818264 3.518936 5.821717 -6.6060214 -7.513677 -1.5051324 -8.316928 -3.1913173 -2.2255056 -7.2345023 15.695551 5.027181 -4.554242 -2.5700233 -3.0391688 1.5461884 6.34949 1.8648597 0.5468474 -4.4683 8.120233 8.428315 -11.294009 -5.912714 7.4875793 -0.3716813 -7.56095 2.0018413 7.334479 2.9062223 -4.1171293 2.7468646 0.51485085 3.6880064 13.018594 3.296617 3.5440989 -6.5181932 -3.3535728 -1.2113893 4.7980223 2.0379128 1.3298595 -0.456078 0.24557188 -3.884359 2.9340463 5.75236 1.0432377 0.70771605 5.8045487 0.9326945 4.4360757 6.659819 2.8835282 1.5948075 0.5564221 0.8898506 6.6797333 3.5874486 -6.196828 -2.8019018 0.9429204 -0.12577167 4.9889517 -4.281055 -5.8358345 -1.7654073 -9.85367 -1.7079524 -0.29189277 1.8603896 -5.0979476 3.0625885 1.4076487 4.738226 -2.901716 -2.163169 3.0602963 3.7774563 -0.07181917 1.7066821 -1.2739462 -0.7861737 1.43262 -4.717665 -5.211144 1.4352165 -3.1441698 -5.134411 1.5477936 0.78256893 -7.398403 1.6183556 7.987491 6.001637 1.512057 1.3304863 -3.4537892 3.0166922 7.3352704 -4.700496 2.3420987 -4.9431376 -2.9914289 -3.6721537 -5.7246766 2.0118802 -3.138449 -2.9887347 1.493032 2.2082198 6.5039196 0.7016859 -1.4887807 0.530581 2.5056207 7.6553526 10.395744 -4.467749 -0.5228774 1.3845603 -6.775624 -3.334316 -7.7023287 -3.8696887 -3.3378298 4.1048145 4.3653784 -3.0353599 1.7047516 0.051341183 3.841231 -1.848751 9.520473 -4.4467044 9.171029 -2.9514248 -2.2626214 -10.038361 -0.7774573 -1.8700409 4.6955333 4.107553	Spiraprilat is an azaspiro compound that is spirapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid group. It is the active metabolite of the angiotensin-converting enzyme (ACE) inhibitor spirapril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an azaspiro compound, a dicarboxylic acid, a dipeptide, a dithioketal, a pyrrolidinecarboxylic acid, a secondary amino compound and a tertiary carboxamide.
6950152	-1.7875348 2.4383748 0.04242228 -2.2880306 1.1460208 -4.132765 -3.3772905 1.7436267 -3.042317 1.520103 4.2243423 -3.8341162 0.7999988 2.6409438 2.0481076 -0.124078795 -0.7519342 0.40061876 -4.907445 1.620496 -3.488875 -2.7659118 -0.9353739 -3.9129426 0.5455703 0.9385078 -0.11893042 3.3548746 -1.4764755 -1.8696617 -0.061956044 -2.9359574 0.46094286 1.4162203 0.6764759 2.5088284 0.42669144 1.580802 -0.70909286 0.25644445 -2.0621164 -1.2895547 0.63611454 -1.6039146 -1.2015493 -0.7007812 3.9391305 -0.4439653 -0.8936797 4.1677074 3.987991 0.9273051 1.7007095 0.55113184 -0.8435618 -0.5352609 -0.9887055 -1.2724373 -1.3316147 0.044238146 -1.6642672 -1.1555347 0.7626039 1.0070645 -0.0056673884 0.30177402 -0.107762724 -1.0981635 -1.1788163 1.4564105 0.7668007 2.4501057 -0.11629578 1.0840414 -1.7103285 -0.5343429 -2.4415362 3.2884161 2.6051142 3.8330595 0.049363367 -1.908028 0.91152686 -0.2503332 -0.3662912 -2.2062497 2.6041205 -0.11313735 4.5616083 0.28241962 -0.28921384 -3.5705605 -0.40860122 0.51790994 -0.26442018 1.179427 -0.4289081 0.3871009 -3.9632926 -0.18321879 0.28928712 -1.3138036 -3.7449214 -2.676534 2.764647 0.23306388 -0.84743965 -1.0804555 1.0400143 -0.11336601 -2.2218082 -3.7819948 -2.1031148 0.0143646 4.336608 -1.8678408 1.6913246 -0.33754373 0.58922684 2.1858447 1.0105045 0.27195552 -4.0011654 -1.149519 3.1762888 -3.266787 1.7250129 3.9548426 -0.58767205 0.0082372725 2.5146568 0.99109024 -3.2960606 -0.2748915 2.3714461 1.0264524 -1.4827019 -2.1229072 2.4989126 0.52978975 -1.7853403 -0.33646792 0.53187305 2.8211205 5.483035 -3.6110108 0.5543741 1.286886 -3.4915106 1.4542677 3.9833634 -1.4418613 -6.8031964 0.9283509 -0.3374366 1.0420322 3.0430326 1.1152096 0.29018575 -3.1747503 -0.47557396 -0.23981088 -0.808066 -2.4961722 3.0324678 -0.900461 5.039966 1.5780005 -1.2495605 -0.9356836 -0.5455116 0.97649527 2.420119 -1.3416126 0.9562405 -1.4729834 3.3403454 -0.0018361118 -3.2330425 -1.6750506 3.0959427 -0.50195587 -3.4677083 -0.56839347 2.0260277 0.12794065 -2.7483487 0.5362586 0.5311318 1.5667069 3.3515553 1.3585125 -1.0992603 -0.9404689 -3.7409544 0.3161608 1.8922985 0.6009451 0.30535716 -0.12824771 -0.49342436 -3.8788507 2.009297 1.5962162 1.1236271 -0.97678125 -0.27826405 -0.7548355 3.0079055 1.5939293 0.36950994 2.2212956 0.25311327 -0.017285042 0.41437608 0.9851318 -2.111484 1.9638346 0.6216422 -2.4497242 1.3816819 -2.8863528 -2.1781547 -0.5965312 -4.786938 -0.18864757 1.796645 -0.4889505 -1.2985575 0.3730593 1.0121746 4.512226 0.6742988 -0.98132783 -0.059088986 -0.88257825 -0.1951985 0.7712934 0.25278375 -0.3761368 0.5197759 -0.9854367 -0.47595176 -0.78170276 1.4307871 -1.498859 -1.1309385 0.10994835 -3.036563 2.3380744 1.3931745 3.5384886 1.1104491 1.3666139 -1.6855459 -0.7814785 1.6007105 -3.508909 0.37393332 -1.479875 0.1798776 -1.112727 -1.5825089 0.5898971 -2.066214 -0.019867465 0.6918252 0.60155034 2.3802123 1.8512574 0.8410973 -0.5982123 -1.550906 2.9295435 5.998846 -1.6077669 1.7562287 1.4112967 0.17354614 -0.105002284 -2.979875 -3.9891965 -3.0053978 3.123948 3.9132574 -1.8290331 0.73141557 0.5996849 3.6643 0.3873186 1.4976751 0.65288943 3.4237154 -2.659671 0.020179462 -3.8730452 0.5058414 -0.8037621 1.5257626 1.3854562	(2R)-4-(2-ammonio-1-hydroxyethyl)phenol is in nature, p-octopamine is believed to exist in only one stereoisomeric form, the L- or [R-(-)] form. It is an octopaminium and a phenylethylamine. It derives from a 2-phenylethylamine.
1761667	-1.7851806 2.5431557 -2.4565425 2.1017241 0.5606575 -1.0674239 -0.6573478 -0.5104774 -0.046804428 0.82192796 -1.3880156 -3.6223085 0.19968206 2.1239777 -0.7208658 0.20761687 0.7153479 0.99798644 -3.8901362 0.61235267 -2.1189463 -2.1274178 -1.4429804 -3.4267178 -2.0516095 3.4553044 0.027155548 3.367132 -2.1832263 -3.323549 -1.9163592 -1.5442362 0.9976834 4.484747 2.873352 1.1675929 -4.2990003 0.783708 -0.9709319 1.2551938 2.5333052 -0.4935841 -0.4943112 0.4604143 -3.4028716 -1.7053506 0.3758827 2.4012718 0.9848095 1.0030721 0.9404384 -0.9931776 1.4552712 2.818866 0.7000585 -1.4249123 1.0335226 -0.5847226 -0.31758636 -0.7019173 -1.2071788 -0.42591745 0.79880995 3.5665317 -1.9276366 -1.3270893 1.2304876 4.2021623 -1.1157796 -1.021598 0.1039107 1.9578842 -2.4993305 -2.3822558 1.2226726 -2.6621952 -2.8832154 1.7282934 2.2385516 2.2544053 0.23963171 -1.7935216 0.8168927 4.693207 -0.083545186 0.1537691 0.60705054 0.19937493 2.2808604 -2.5890057 -0.99936414 1.2167307 1.2983321 1.2634856 -2.3331695 1.608585 0.013028413 -0.74056613 0.06968339 0.18855745 -1.7269883 -0.034220397 -2.337647 0.4326294 3.3095233 -0.27069926 1.7743161 -0.6949441 -0.5318364 5.775971 -1.6769311 -2.269575 -4.124779 -0.67342734 1.2393901 -1.0018554 1.8178145 -0.7152211 2.473429 3.2135706 1.493732 0.3274501 -4.1519113 -2.3024116 3.735589 -4.090967 6.7173815 0.35972926 0.6623562 4.4493656 3.853622 -3.131871 -2.2025921 3.240184 4.3427706 0.54954284 1.9257734 0.8299961 3.0068724 4.5616155 -0.64650214 -1.8666981 -0.2012479 4.293104 4.789648 0.45856988 -1.4794357 3.5388217 -2.3745272 -0.28839612 -0.089956164 1.1586627 -6.389486 -0.015802875 -0.45345688 -2.1730423 3.3491156 1.4914472 3.0223322 -4.0484486 -3.1191633 1.9961618 -5.065703 -1.5028405 1.9103714 -1.5817264 3.1173315 3.9912145 -3.0973663 -1.7579199 -1.7703902 2.0371509 1.6570072 -1.1797824 0.11956992 -2.4219952 2.6418326 4.301007 -0.9982021 0.053049773 0.07903504 -0.9324388 -1.1096174 -2.4040856 2.958149 -1.9322653 -1.5985062 1.5148079 3.7711012 0.12751648 3.5687988 3.5278897 0.9479699 -1.4682217 -2.0522254 1.930329 0.7414124 0.4971243 0.987701 -0.7865661 -1.8096638 -4.0234456 1.8944631 3.8400147 -0.93317604 0.58091444 0.84314656 -2.2529604 0.85815704 -0.34767622 0.76982164 1.899632 2.7879713 -1.1942322 4.179407 1.197067 -0.9745748 -0.04676628 -1.0601399 -0.70615613 1.5736493 -3.3185892 -1.5479147 -0.011794545 -6.4190774 -2.0098588 0.51177466 -2.1694312 -0.9935857 -0.9409235 0.46482885 2.013206 -0.10361615 -1.415443 -0.62966126 -0.2883681 3.0707624 -0.0673662 1.7979068 -0.52646625 1.9528749 -2.0077496 -0.501264 -0.12090704 -0.48416564 -2.5761971 2.91528 -0.7782798 -0.046731565 0.7889199 4.9138994 0.84744084 -2.4661508 1.5533133 -1.3992734 1.6354707 3.9706798 -4.430516 -1.376087 -1.7517884 0.6013668 -3.0765667 -5.739481 -0.84669197 -1.564086 0.64537275 2.1105685 0.11971954 3.6279616 0.4317419 0.22481355 -1.6092162 0.7388906 3.7868106 1.869703 -1.2483454 1.492825 -0.19657224 -0.31791216 -4.5136347 -3.9751384 -2.5772665 -2.4951205 1.7886372 4.0249066 -1.3224113 -1.211393 1.3400857 4.257003 0.6158649 1.4642693 -0.98047537 4.0348043 -0.8730571 0.9762643 -1.8009819 2.549957 -0.963799 0.51271695 0.7627745	(S)-5-[2-(methylthio)ethyl]hydantoin is an L-5-monosubstituted hydantoin in which the substituent is specified as 2-(methylthio)ethyl. It derives from a L-methionine. It is an enantiomer of a (R)-5-[2-(methylthio)ethyl]hydantoin.
24949895	-0.81861776 5.05564 1.9910123 -2.5766242 -1.6654356 -14.353144 0.6009496 1.037447 7.7692194 3.8049393 0.40719664 -5.5035205 -6.9047546 7.3075185 2.8725283 -1.6824285 4.6877065 -6.4402285 -20.757181 8.546367 -6.1829596 -12.8369465 -8.322655 -5.2085714 -8.175948 1.9611015 1.4026047 8.915597 0.74604946 -5.841417 2.2142158 -2.1098025 1.2296531 7.645134 15.362142 0.80912876 -4.1318192 8.7028 -0.28858012 0.5790095 -8.370831 2.5385056 -0.95098734 -1.1166334 -4.027325 -1.090094 -0.11929538 4.248545 0.59947497 15.886756 6.3878207 -4.0253205 7.5726957 0.6228566 11.532778 0.1268741 -1.7830172 5.933988 -2.9958584 -1.470953 1.6103562 -6.6282206 1.5036858 8.152773 -5.5736465 -0.23645931 4.0867844 3.7094953 1.077228 -6.4820166 0.17854217 5.724963 -10.104069 4.261881 -0.5660796 -4.700239 -13.563389 10.205086 0.30950528 4.090853 -9.693081 -4.927025 -3.1803799 3.5722806 4.9101973 -3.937171 6.6501384 1.2250049 8.655988 -4.0375485 -1.9802811 0.012477155 0.2917708 2.2806146 -1.9387217 -2.2066278 5.3893633 1.829984 1.0167582 -3.5648422 7.4039974 -1.9604577 -9.836997 -1.8657217 5.8674507 4.4913483 -2.4869297 -0.9693621 -0.11877324 5.287912 -6.728686 2.577408 1.1294712 -1.252492 10.390601 -7.198636 -2.3689907 4.684658 7.8942003 6.6632895 7.5769916 2.799746 -8.378505 -2.204476 3.6284428 -17.74129 14.358689 7.644182 -10.535555 5.8725214 2.7800093 1.8352714 -12.174085 12.591814 16.445744 3.0145884 3.8617518 -0.11425272 13.64034 11.188321 -7.317536 -0.11168196 0.64731497 4.3120313 16.489206 -8.083282 -6.6512656 12.898924 -11.032266 2.4818804 5.942346 2.940863 -10.313159 3.6773605 -0.1454505 3.9923196 13.977325 9.008428 15.341003 -5.335155 -16.119509 0.94395936 -6.587286 -2.8924708 2.4255474 -2.43338 20.924707 8.417774 -8.71865 0.5391672 5.9636545 10.0704975 4.214138 -0.18944113 -2.9986687 -0.99327695 11.225701 10.573994 -4.141597 -3.5426226 -5.580937 1.3643535 -8.517572 1.2133 2.617692 -1.7070944 0.49530423 -5.165499 2.362147 1.0790123 5.756713 6.9999804 1.8244987 2.5292852 0.97134924 4.666805 1.8884251 1.9003162 2.4687808 3.1756692 0.12326115 0.29627317 5.2865763 11.180759 4.4207187 -0.63766676 -1.4863198 -0.28750524 -0.12525508 5.992838 2.0760996 -2.843152 -7.2832036 -4.421981 -3.855689 6.2701154 -0.688252 -0.09489513 3.6067595 -4.0808706 -2.1189399 -0.17429322 -1.7582822 7.5115957 -5.766897 -5.910771 -8.481868 3.1364055 2.0417662 3.7208097 2.2485263 2.1685634 0.9335013 -0.26250482 -0.77765167 1.1313184 10.052186 -0.5485503 -9.758253 -5.5441246 -3.5285716 -0.44069418 -0.6217453 -0.9136807 6.4708796 1.8394116 0.64562744 -4.5580206 -3.3075254 -2.9939518 4.550713 2.5009387 -4.45584 3.8871799 4.930141 5.951906 2.0218356 -10.789186 -4.3238516 3.3100011 -5.851934 -4.600197 0.702927 -0.371756 2.222611 -1.300575 5.5223556 1.8729717 7.561101 -1.5221107 -0.45944852 -1.0679586 1.7302662 0.616071 12.446715 9.856184 -0.5509768 -5.1660686 3.8758726 3.0662863 -2.1256368 -2.5443225 1.2850014 0.866658 6.8272266 -6.966819 -5.6020203 -4.4497156 10.283781 2.6651192 3.8602052 -3.9346144 14.523393 -3.14961 1.643244 -14.118894 -1.2732813 -2.3728611 5.1943727 4.1085596	Ascr#4 is a hydroxy ketone ascaroside that is ascr#2 in which the hydroxy group at position 2 of the ascarylopyranose moiety has been converted to the corresponding beta-D-glucoside. A metabolite of the nematode Caenorhabditis elegans, it is only weakly dauer inducing, but synergises with ascr#2, ascr#3, and ascr#8 in male attraction. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is a glycosyl glycoside derivative, a methyl ketone and a hydroxy ketone ascaroside. It derives from an ascr#2.
53239733	-9.127384 35.467976 18.099659 -8.35718 -4.1242914 -83.049934 6.905744 -0.7970488 42.72689 18.662352 4.409778 -22.52498 -36.445198 21.280064 17.33003 -7.7952847 24.170362 -32.483147 -98.928535 50.758614 -27.174135 -70.41075 -47.647198 -25.263777 -34.492844 13.566734 16.135708 28.94992 4.2207246 -31.57273 11.755168 -17.416594 7.3374753 41.695473 68.697266 6.1388655 -22.316116 47.28887 4.748268 3.8336751 -48.657516 19.362282 -0.6050272 1.7283896 -17.068428 0.48008686 -4.7057395 30.817135 -12.871969 85.12057 36.122135 -10.607731 41.219646 11.542769 58.25269 4.7731094 -10.526577 46.214493 -15.152678 -12.108064 23.710627 -35.36274 8.469541 35.4804 -26.356361 -2.8692307 25.0402 14.697217 -1.2509711 -29.2631 1.8879572 20.089636 -46.54099 15.945787 0.19299711 -23.546629 -65.88701 47.113445 -0.7043298 14.551251 -42.143482 -33.56471 -20.687527 15.669013 26.82503 -15.021176 36.457806 14.8140135 40.16038 -11.406582 -2.290132 -1.9477737 -2.3199804 18.916203 -7.188729 -7.3414335 35.92789 9.446334 -6.2983 -16.511303 41.961685 -4.5291333 -58.959866 -8.199099 35.368828 13.555491 -10.6014805 7.7782607 4.004787 27.782112 -31.333612 19.598083 9.820172 -7.833214 62.55685 -37.848183 -20.76531 25.62406 43.702965 33.492943 35.40523 14.950832 -50.676826 -15.752306 32.535877 -78.09865 65.03565 42.48547 -48.32432 36.014156 3.0281007 22.314768 -60.08953 69.490036 91.24199 13.372599 17.775465 -11.962725 75.38756 54.347054 -32.80401 -1.5834975 12.887343 21.768888 91.40367 -42.70123 -32.58181 68.72225 -47.38897 9.258192 29.365475 20.97412 -45.387577 16.75884 5.409964 24.199242 78.89227 46.30429 82.89991 -20.862183 -77.55329 -1.2107649 -39.89952 -4.2533474 21.012922 -13.478999 117.72643 30.104446 -50.038357 2.921408 32.05394 46.466755 38.047897 -11.900735 -16.551905 4.715932 66.881775 60.45221 -18.149097 -11.908512 -41.08724 5.3246765 -46.08703 9.610664 10.0796585 -9.027229 9.082012 -27.879747 18.145548 -0.89992315 33.11258 26.432133 13.340317 21.752468 6.554711 31.289753 16.830273 8.185772 11.450586 7.36109 0.4633159 -2.3185499 24.668383 55.534782 23.798807 -6.4189005 -3.3204865 -0.993587 0.2537197 33.8482 14.786946 -10.978531 -29.15883 -14.106671 -14.6444845 34.739292 -16.279924 -4.02633 25.381323 -22.376417 -6.696068 1.356328 -7.2992563 44.416054 -29.390732 -36.44832 -40.16273 21.346634 11.477015 24.833956 4.3943524 12.569798 7.449536 1.9691406 -3.588108 2.7444215 44.391003 -0.27993703 -61.95553 -32.788597 -8.765005 -4.118449 -2.9729252 -9.6085205 38.038914 4.4695554 2.9355376 -28.069872 -15.54979 -5.6619325 22.098999 15.136179 -25.391827 24.384264 24.318245 30.51767 5.1462226 -57.210907 -25.46535 13.702432 -27.796785 -29.388687 10.193318 -4.4251003 10.528719 -17.158901 31.189363 21.127834 45.509167 -14.88987 6.5507064 5.3491874 -0.1784856 4.9775257 65.66248 59.62429 -10.932009 -29.442894 27.081985 25.103525 -0.4367184 -6.9867845 10.441966 3.3367176 43.425446 -34.724136 -24.935482 -13.096417 50.111347 11.215783 28.863064 -32.804962 79.186714 -11.523216 14.503144 -70.61446 -12.267451 -17.299957 37.378025 22.824434	Alpha-Neup5Pr-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Pr-(2->3)-beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]beta-D-GlcpNAc-(1->3)-beta-D-Galp is a ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Pr-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose.
639465	-0.83527064 4.3884645 -4.519272 -5.6944313 -2.2885485 -8.719737 -4.955724 2.9582007 -1.4157743 4.5841956 9.567803 -8.584709 4.1497893 12.685096 7.9719334 -1.7210641 8.3957815 0.5550047 -15.625039 1.1716299 -1.7715931 -9.271124 -1.8725852 -9.179661 0.16713893 -1.5017637 2.6920993 16.171854 -3.9917629 -2.7986822 -0.8386498 -1.4425097 5.767659 4.668756 4.752626 4.7776947 1.324401 3.205115 -0.05779861 -4.136561 1.3315583 0.38887483 0.6199356 -9.944571 -0.8855957 -2.4917731 8.039561 -4.245487 2.0731215 9.396004 7.915054 -1.8636364 7.2818356 7.8420677 0.711748 2.8921754 -9.385346 -4.5785837 -3.51233 -4.2915573 0.2909228 -4.4452887 -2.7879062 6.9249563 -3.280521 -1.0322646 3.716114 2.4365356 1.3223481 4.724081 6.247201 0.10048245 -4.6243916 1.1015384 -1.7781327 -4.9250712 -9.9219 10.891974 10.43308 3.7659805 -1.2282649 -4.5379457 -1.6165204 1.116615 1.8111482 -2.260956 -0.95120585 -6.036777 11.402483 -4.2781115 -1.5186259 -4.320842 2.933914 0.8351737 0.95398396 3.0558963 3.9107091 1.1929648 -3.7253535 -1.4797258 2.8879387 -10.275366 -12.166614 -3.8892374 4.7290654 4.291314 -2.3652284 -3.6847622 4.066919 -1.276153 -5.46948 -1.1833124 -6.5555987 -2.11039 6.2086425 -7.5538626 -0.7024842 -1.3282294 4.897239 12.62929 7.5547543 1.4472075 -0.8004782 -0.88844126 9.128839 -12.950648 8.743873 7.576388 -5.884002 6.715792 4.4273725 0.62313664 -12.847939 2.0671751 15.319412 5.404839 -1.852448 -0.7634376 11.7125025 12.704799 -6.8777833 -2.3658998 -2.1950955 8.693726 10.24971 -15.794588 -3.4602475 0.8970765 -13.036558 2.4574137 4.928523 -3.1026044 -21.067665 6.179079 -1.1844121 0.46667567 9.146223 5.872254 4.02103 -10.594447 -9.214673 3.4551756 -1.5073586 -7.950871 7.1376047 -3.3141558 11.370249 8.804883 -5.6038876 -5.7179947 -0.65695274 6.8769884 6.0368466 -0.35786098 -2.4714994 -2.4686503 7.730961 5.5489125 -5.396448 3.417717 3.8018963 -2.4842966 -13.742561 -4.8698645 6.920768 -2.0198114 -6.8816786 2.356212 0.33918393 2.5697618 3.566887 4.93367 3.6552496 -0.37470952 -6.2155743 1.0542072 8.491128 -3.0321221 -0.24686503 1.3437545 2.7973921 -9.158242 4.8751683 6.1707687 -0.9044144 -1.1363834 -0.0109681785 -4.9011106 5.9500422 1.1792438 -3.9344902 7.4318113 0.4122924 -7.05735 5.200129 0.31113538 1.8813931 2.2279072 1.8461587 -3.9649506 3.3495655 -4.0433393 -7.438794 2.1863563 -10.461375 -0.25511292 3.6450117 -1.6981862 1.4239224 -3.1604168 5.978971 7.4703484 2.2843704 -3.9041994 -2.5051951 0.18079057 -1.986401 -1.9162757 -2.1363783 -8.303962 -0.37665653 -4.9216714 -6.473726 -1.9345536 0.92301226 0.06326841 2.0847194 0.26318544 -2.5400102 3.7492042 3.3881977 7.619811 1.7706306 2.5786297 -2.9414387 -2.5644033 5.420519 -9.508025 -0.5930122 -5.003646 -1.8052535 -10.543678 -7.308929 3.0397332 -8.665185 4.437185 2.7293363 3.2397978 3.4134514 4.0569887 2.136412 -4.093306 1.9877037 12.873583 7.3789806 0.1486692 4.302636 6.594383 3.9930515 -0.59495723 -16.704723 -1.3847144 -8.474443 5.4287453 8.735359 -7.926177 1.0400574 -0.8153789 13.825162 5.0901995 3.3992343 1.8837838 10.061297 0.8504213 0.85155296 -8.414843 5.2531714 -2.2184615 3.6528962 5.065073	Nymphaeol A is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4' and a geranyl group at position 6. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.
10439859	8.955907 13.120699 -8.9814 -1.5450726 -7.141537 -8.802586 -15.678372 0.8867121 2.4203026 11.763558 5.3840904 -6.858552 2.3035126 22.703207 7.2155495 3.1755154 15.429204 1.6483343 -12.923893 14.966898 -9.704666 -14.058468 -12.192567 -5.6257114 -8.438804 2.4680357 -1.0845071 17.611332 -3.5052671 -10.643065 1.5649735 -3.2078583 4.485834 14.373268 13.534221 1.3151218 -0.1743868 9.072351 -6.11842 1.6924896 -6.159536 9.504623 15.797516 -4.8237514 2.471439 -9.534377 7.09029 -7.3108244 -5.8260117 7.055895 14.775397 -10.31717 8.659431 0.88977516 3.1949978 7.397494 -3.1907334 2.0650976 -5.9295897 0.61225283 8.684356 -8.275691 -7.299932 15.456609 -6.2329636 -1.7987114 -1.0819749 14.431195 -2.1630073 -2.6609142 -1.3090745 8.521544 -9.18647 -6.9248514 4.2537255 -9.703837 -9.423682 16.59343 12.901916 17.93365 -5.4313664 -8.8253975 4.357738 13.500442 4.8800163 -10.357463 4.6036205 -8.460493 24.33446 -10.478543 -2.1951756 -0.6231411 -4.249282 8.439066 -7.2111607 9.127436 -2.084701 -1.3530213 -11.575922 -3.6220791 0.63428384 -18.238522 -16.251574 -2.816265 15.605407 0.74287045 -1.1661187 -17.369741 -6.4882092 8.754697 -6.328322 -1.8898991 -4.121738 1.1973765 17.775036 -7.400938 5.4967284 -2.6946614 10.619554 10.255403 7.186706 -2.0410576 -12.369921 -5.974962 18.957718 -21.296495 23.039812 4.8216434 -3.649416 16.577244 11.1906185 5.7465854 -21.48615 9.513817 24.816156 8.630308 5.584375 1.273885 9.563514 19.88635 -3.1751552 -2.147864 -1.3488663 8.488022 9.994177 -8.170266 -8.104176 11.038861 -9.83201 4.2122836 3.181714 -3.6424007 -21.281124 3.7404952 -1.711615 -2.9223597 14.548699 5.93876 7.4476805 -12.24 -10.21699 1.5367013 -15.533657 -3.942123 0.6722743 -8.406673 17.637213 9.564069 -13.289423 -8.917466 -2.5108325 5.542274 8.6788645 0.8078395 1.74783 -4.1423726 -0.6098024 12.158617 -2.3673398 8.293994 3.7046504 1.8793287 -11.987758 -6.090126 10.691747 -11.857121 -12.881685 7.5517397 -1.1491988 3.1554892 17.16263 5.2782245 5.414553 -2.9773853 -6.89064 1.0810065 11.345094 -4.766811 0.3217814 3.786346 3.5821154 -14.470853 9.068604 15.91278 3.994509 6.6943054 7.923045 -6.0164123 7.1452465 11.293569 3.90269 5.0697603 0.43456113 -3.527611 6.5454545 4.274288 -3.7616777 -2.8010852 -2.333447 -6.319727 10.921876 -13.281611 -6.4691887 -4.3162045 -9.167213 -14.072982 -0.00567773 -2.980184 1.4523331 -3.11989 3.5259206 6.988798 8.999825 -8.70367 1.4806273 7.0283513 4.2436185 0.5641253 -0.7056036 -10.435309 -3.5864234 -11.235292 -11.370332 1.780901 -7.0145855 -8.055031 5.146371 4.2285757 -5.8568053 -8.677031 8.676154 10.514004 1.9563584 3.080991 -0.58261204 9.4115715 11.688708 -13.506886 4.607164 -6.305294 -13.013238 -1.4836128 -17.583199 -1.449044 -16.095148 -8.508206 1.7548447 -1.5600951 5.6403284 5.601913 4.0050645 0.54452026 -2.0566242 16.332764 9.017245 -12.840647 3.264816 3.8952148 -4.7808146 -6.858934 -18.856472 -10.111251 -8.73585 9.31424 7.472319 -16.193699 -6.0874195 0.6131883 6.8136015 2.824658 0.27541864 -3.7867286 20.073284 0.6382558 -2.5136778 -19.655102 6.3278675 -7.590439 -1.1300284 12.246557	TMC-135A is an organonitrogen heterocyclic compound that is a 21-membered macrocyclic lactam, substituted by a ({1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropyl}carbonyl)oxy group at position 17, which is obtained from Streptomyces sp. TC-1190. It exhibits growth inhibitory effects on a series of human tumour cell lines. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a member of phenols, a secondary alcohol, an ether, a lactam, a macrocycle, an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound and a cyclopropanecarboxylate ester.
86583361	1.3248188 21.39658 11.5750675 -15.844809 4.7238336 -41.44801 -3.4738665 9.322863 7.445689 14.176979 11.813446 -22.17984 -12.21933 5.824384 6.8212013 -12.7582655 7.194011 -2.3262582 -57.508984 17.541363 -18.964075 -30.451149 -17.654192 -32.75638 -21.063425 18.907417 6.506554 26.464052 -8.79259 -19.78399 6.6322083 -12.73793 2.4535701 25.36386 43.170116 11.952057 -17.120749 41.81648 -1.0699433 13.193333 -20.899048 -13.061089 -4.961421 -1.4771436 -23.173214 1.0534452 -6.5733657 18.273222 -3.914345 46.504112 25.11552 3.4538949 28.60295 12.377041 33.454857 -13.781622 -3.7713563 14.920902 -4.2582183 -11.149832 3.4857142 -32.754105 3.656519 32.694065 2.2065399 0.44441274 6.2706037 3.211986 5.083364 -19.062935 1.4301093 3.9326577 -24.467598 17.795742 -4.221868 -8.086348 -30.215908 30.298584 1.1615797 7.029182 -28.084122 -13.84809 -6.0613465 19.718184 12.886623 -4.5249834 20.254719 9.452462 36.337563 -18.401066 3.8885202 10.853189 11.261327 1.3347329 -1.3987169 -10.574188 15.198388 5.8927836 9.307103 9.05852 26.031199 7.905891 -31.828413 -2.271574 -0.6532603 17.23037 0.6354453 6.4706135 10.734193 24.553314 -21.717907 19.90518 -9.864418 -8.1419115 26.022797 -17.090239 -14.213943 17.28559 29.093388 32.3869 39.326218 13.041703 -29.277233 -5.4471445 20.629007 -62.6402 39.98049 35.00439 -20.081347 26.278982 21.769264 -7.2046885 -26.363398 34.02484 48.02333 0.55448604 16.753485 -1.5722145 49.641975 21.33074 -26.074099 2.3598535 9.618654 16.980167 56.792877 -42.125305 -22.43859 47.08281 -37.927418 5.0683484 19.844439 5.5337663 -28.641966 12.807337 -10.461956 16.432615 38.55315 36.61086 60.639835 -9.132088 -49.256542 7.3975334 -23.738008 -15.422688 26.167404 -0.7814608 55.921352 29.826847 -25.571102 14.060914 19.339676 35.6073 10.098101 -3.3943143 -10.497245 0.34510055 47.670475 29.98668 -28.834185 -28.298933 -15.870461 7.9291186 -25.331825 3.5376222 16.616272 3.4763598 1.442174 -14.037647 16.378607 15.955768 14.918667 33.198544 -1.9478486 8.502582 1.5886347 16.485949 5.4515653 14.267278 14.697231 7.0634465 -8.756223 -3.3229117 15.527496 27.266644 13.026051 -16.952942 -3.655272 0.14105937 0.3139087 12.898991 -4.7701426 -5.3641553 -1.8310853 -25.692598 -7.670406 11.590309 -15.141861 -4.2760077 24.359484 -18.188215 -10.657947 11.416343 -10.076578 24.221836 -41.005886 -10.346742 -27.263926 4.7508883 -4.7258263 23.55468 0.6637065 7.1252666 -4.734501 -6.453192 -1.1752594 1.6073995 39.14413 -1.2284774 -32.85508 -10.278771 -7.7596903 -9.312636 6.502945 -10.048645 20.855053 13.107064 5.1288996 -17.348755 -12.302294 14.889384 17.589184 3.8721507 -11.861976 14.258438 15.158778 5.8216004 13.667323 -37.3942 -25.15953 -2.7815607 -7.1808743 -21.790287 1.7318532 -10.478343 14.202825 -7.4140425 15.618488 -2.3607647 32.021767 -10.547802 -8.785168 -6.439397 2.5667322 5.6694164 26.254183 46.67463 -9.636594 -16.983765 27.225836 2.1721146 -9.099208 -4.219389 -2.480535 -2.275246 34.633614 -4.562218 -7.7299037 -8.705494 33.478607 18.432993 23.133135 -4.2294507 40.051487 -3.5447686 15.187108 -35.125458 5.9710674 -5.8309546 21.077526 14.448921	Globoside Gb4 is a glycotetraosylceramide in which a linear beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->-4)-beta-D-Gal-(1->4)-beta-D-Glc tetrasaccharide unit is linked glycosidically to a (3R,4E)-3-hydroxy-2-(pentacosanoylamino)octadec-4-en-1-yl ceramide group. It is a glycotetraosylceramide and a N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide.
4927	-0.71902543 6.678427 -3.6503446 -1.8327271 1.2496765 -5.340969 -8.182002 1.2142832 -7.5239644 3.6711 5.662181 -5.5624576 0.8899824 7.736215 4.999083 -1.2029533 1.3603128 1.690211 -7.5392404 4.2213197 -3.7966614 0.05088526 -0.43953034 -5.206184 -0.27040794 0.07746789 -2.0849447 6.3665905 -0.52749723 -8.522195 -0.6760937 -1.0100541 -1.0676405 3.3566437 1.4303014 2.9411006 1.3890791 3.578163 -3.3751497 -0.3581353 -2.960684 0.85047966 5.7205577 -2.734405 -2.1621807 -0.7424119 6.9514065 -4.685861 0.97338754 -1.2733079 5.57609 -1.5382627 4.5042996 -0.62594354 -3.706946 -0.85822845 -1.0787902 -4.4225864 -4.630862 -1.7882652 -2.2341397 0.10875316 0.1309451 5.457509 -1.9126165 1.5435529 -1.761883 -1.7004846 -3.1277683 0.29243055 -0.31893337 2.9379797 -1.8059478 0.011778891 -2.1896205 -2.1406496 -2.0776763 4.9994617 6.3863025 6.645881 4.358269 -0.6693601 1.6907226 2.7782142 -1.7180104 -0.40410826 3.907493 -1.037054 7.7197714 -1.7807107 -1.5038103 -5.16418 -0.85052764 0.50437546 -0.05196928 3.9731145 -3.5855916 0.9254501 -4.209593 0.98189074 -2.7965925 -4.9661736 -1.9174178 0.044970766 0.5758158 2.303049 -0.047453135 -3.4574144 -0.6175028 3.1874533 -2.9553945 -5.2676744 -7.505897 -5.244758 4.7200522 -2.1836834 2.1706274 4.4220295 -2.7547276 5.936608 2.360437 -1.6440254 -3.3878913 2.1678894 7.111735 -9.201977 5.9696565 6.1347136 2.7055132 2.2819939 6.7317634 -2.8700833 -8.794226 2.8877578 3.7672346 2.7719061 -1.7338736 -4.1988244 -0.20709747 1.163221 -4.463615 2.4507306 1.7486601 0.81584895 9.585268 -4.965899 -0.6697509 2.6054099 -4.9086013 1.8510337 8.111931 -7.7343354 -9.094925 2.4202094 -1.7436079 -3.6641128 -0.1757657 -0.37808442 1.9468013 -6.473285 1.0396775 -0.5431461 -8.11215 -2.7863173 1.5148299 -1.6951052 10.127084 5.8507752 -0.5455798 -0.8282938 -0.35491487 -0.49905187 5.854265 2.3032525 4.485628 -5.3676395 4.574725 1.426836 -8.866399 -0.057965428 7.391979 0.91324496 -3.9674537 -2.5290015 3.5055425 -0.34428507 -7.1851664 6.6235614 -4.307871 0.021043643 9.019128 -1.3593819 -0.20729898 -2.407058 -2.2864819 -3.0312634 1.9250207 -0.26620626 -0.6355158 1.8509922 5.3261256 -8.063137 0.729157 -1.0592759 2.6276336 0.35413617 0.8815301 -3.6341834 3.6921694 0.958067 0.5663994 6.311163 3.5322595 3.366082 4.483956 2.2462687 -1.5133532 4.111894 -2.8542953 -2.9617252 3.3028011 -9.214282 -4.848931 -5.5439086 -7.569643 -0.16682568 4.844433 -3.7495263 1.1421734 -1.6181818 5.1879134 8.774383 2.7110062 -1.1972814 -0.66320866 0.1795588 -4.3906 0.5402869 -0.62952447 -1.4642572 0.49756503 -5.026649 -3.2556689 0.6748445 -3.0772843 -0.2936677 3.346234 1.0143836 -5.2440515 3.2527719 3.5698586 7.6505275 5.21956 -0.65606225 -3.5514505 -1.2154053 3.496314 -1.3745193 -1.4362556 -6.6040506 1.9030533 -0.93125874 -5.8010707 1.9051504 -4.775558 -0.27001238 -0.957625 0.33250678 1.7216978 5.398902 0.08339117 -3.8256152 0.21085063 8.215063 10.584853 -4.826935 1.8125126 5.4011407 -1.8974395 -3.8684964 -7.8798428 -5.1748466 -4.786035 6.8391843 2.898141 -0.4577702 4.9825077 -0.96767265 3.4479876 1.1716473 1.8992488 2.5947757 6.49655 -4.7617846 2.4356556 -4.67523 0.676757 4.3989697 3.1219554 0.96636784	Promethazine is a tertiary amine that is a substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropan-2-amine moiety. It has a role as a H1-receptor antagonist, a sedative, an antiemetic, a local anaesthetic, an antipruritic drug, an anti-allergic agent and an anticoronaviral agent. It is a member of phenothiazines and a tertiary amine. It is a conjugate base of a promethazine(1+).
3247060	4.783623 4.4269004 -2.0875115 -4.4005184 -4.545624 -7.786107 -5.662575 -0.46543956 2.0626402 8.83492 5.2024126 -9.351532 -2.1699948 11.639564 2.1798754 1.7054757 7.3777065 -4.3266077 -10.603667 6.4250255 -9.75029 -10.517826 -9.380271 -3.4738073 -10.138345 3.8900304 1.6796889 17.473528 -1.2749108 -6.7055187 2.5468583 1.6365095 -2.8482666 7.336312 13.138106 1.3897579 -3.1162415 5.045577 -8.080497 1.6179847 -5.9164286 0.39350176 11.140461 -0.66328824 -3.6883013 -3.9061208 3.7907124 -0.85305035 -1.2401116 8.299721 6.334441 -4.118603 6.908268 -1.4885993 3.8112202 4.785271 2.2100167 6.9469657 -1.2410563 -1.2646141 5.533574 -10.686448 -1.3825442 13.005082 -3.5781755 -2.0886033 3.686707 4.992399 1.9895855 -5.7465286 -5.133549 3.9562654 -8.02112 -0.65657014 3.9270804 -6.06864 -3.4383874 10.615503 4.249213 5.1881485 -4.1880174 -0.9288552 -0.76138794 7.737022 3.9432423 -7.9186883 6.691092 -4.0162086 14.699537 -5.4491878 3.0878887 -1.7276654 -1.7816396 1.3118463 -1.9869032 6.235067 -1.2791052 3.0155833 -4.6131525 -0.86642325 1.6944885 -7.465703 -9.116829 0.8236213 5.243639 4.743796 -8.592918 -5.8473334 -5.3130217 8.533013 -10.050761 1.4953758 2.4200292 -0.13229023 6.6932006 -6.5231137 -0.7164868 0.8769059 6.7819705 9.608005 5.7942276 4.054055 -4.7438607 -1.8862591 6.3535013 -13.83432 10.930145 7.1492777 -6.453596 7.913883 7.269304 0.82898194 -11.29741 2.1387947 9.112186 2.3352277 5.592626 4.11311 11.584369 7.2165704 -8.509229 1.4306545 0.65877974 5.3686194 3.0845523 -9.13601 -6.3900347 6.1010246 -7.1151514 0.8853328 -3.1586044 -3.8204575 -8.901999 4.479983 4.7076354 -2.9799378 6.697382 5.855418 8.536351 -3.7102604 -7.4818463 2.5337577 -7.041389 -6.018267 -10.420705 -2.0787354 9.299274 2.436101 -5.601857 -2.8571672 -0.473916 6.8293953 0.9376104 2.1786282 -3.1773036 -4.4669843 1.8807265 10.425295 -5.7114515 -1.5333492 -2.3231776 6.9818487 -7.215008 -0.2729196 6.8976097 0.92418265 -1.108816 0.06600915 3.8445668 5.572733 7.239044 9.04231 4.5062075 -6.8210044 2.8570642 1.84282 6.318798 1.7019958 3.3067894 3.9323153 3.480485 0.03562668 7.3752737 9.156247 4.3963304 5.114258 3.9367495 -1.0989659 2.5647418 6.1964293 0.7199577 -2.9189882 -7.562716 -7.0196395 -0.31075895 3.5850399 0.47958857 -2.8184848 0.20052671 -0.8878852 3.9972098 -6.072366 -4.9297614 1.8492259 -1.662216 -7.9670053 -5.4022775 2.1779997 -1.1893983 7.2528877 0.13628542 -0.108763546 4.035559 -2.634002 3.989379 2.2292702 5.9546394 0.47847497 -0.48149243 -8.575459 -8.121662 -0.04721281 -2.3626592 2.2975452 -2.7518394 0.93387103 -1.7065601 4.386006 -3.6904013 -5.7008967 4.2461925 1.8415778 -3.1447916 4.850522 0.11003595 7.5498705 6.099597 -4.632874 -0.2716647 4.449008 -6.672571 1.7821131 -5.4415555 0.6810088 -3.1072145 -2.272251 3.4314556 -2.7230344 6.058077 -1.302531 -1.2158113 -3.5821676 -5.407677 6.3574977 9.708087 -0.64041024 -0.25832236 -0.87357914 0.43561894 -6.6355844 -10.072517 -3.1481123 0.39550585 1.9085605 3.668304 -7.799505 -11.969696 -2.2453854 10.561755 4.99898 3.8767517 -0.46967816 14.529878 -2.0319862 -4.7923274 -14.901535 0.91659385 -3.1784322 1.8547099 5.6868415	4beta-hydroxycholesterol is a oxysterol that is cholesterol in which the hydrogen at the 4beta position has been replaced by a hydroxy group. A metabolite of cholesterol formed by the drug-metabolizing enzyme cytochrome P450 3A4, it is one of the major oxysterols in the human circulation. It has a role as a human metabolite. It is an oxysterol, a 3beta-sterol, a diol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
25244603	4.851528 8.9479885 -2.690372 -18.125412 -7.469418 -8.121683 -6.2694135 12.644851 -6.120888 17.190645 16.970646 -10.656197 12.157659 6.8651524 7.5757203 -16.72728 8.312033 2.5192986 -25.783255 -11.477136 -1.907546 -12.818142 -10.969798 -19.00222 -10.980694 -1.3004465 5.298414 33.2784 -12.027094 -14.27591 -5.0618563 -1.4061348 5.0163045 4.9359326 21.646128 10.422745 0.3005193 12.018702 -0.35004288 0.32080817 8.718273 -7.0241165 -0.80928403 -16.930574 -18.227434 9.040514 2.2731733 2.645928 -4.1539435 6.9409394 19.333632 -8.905727 19.31785 18.787565 14.128479 -8.097078 -6.7620764 -7.523452 -5.8159404 -14.811357 11.973873 -13.807639 2.4100235 22.708426 -6.92884 8.4966755 7.0322227 -8.182778 18.663397 -1.7126424 10.48609 9.850556 -25.355206 5.227923 -6.8340044 2.1344194 -16.1657 5.312623 8.960263 -10.166523 -12.71055 -1.951184 -6.9725666 6.7421517 2.752585 0.33339518 6.207551 -2.5486329 15.211037 -4.5372233 -3.1589882 7.8773293 19.875698 1.515179 -3.4474986 0.2810536 15.831122 -0.45344704 10.395272 -2.6484222 9.419318 0.7261119 -15.828748 -9.318858 -12.830922 7.942209 -1.5201864 -5.636799 14.292772 12.260547 -10.622952 3.9966025 -22.867085 -2.762029 -2.7096786 -5.7656565 -9.98427 4.3863497 13.350983 23.88294 22.287878 2.3895185 12.196509 9.218877 4.5879097 -33.925194 20.487423 21.246784 -2.3510115 20.163694 13.224257 -4.42023 -20.398918 13.12154 20.286283 -4.245529 2.1169765 6.8678536 38.9558 18.711489 -13.345313 0.016605757 -4.0750175 15.785006 14.588149 -48.548084 -3.8265185 11.265329 -29.346258 4.630784 -9.671765 0.60780025 -33.339596 10.953676 9.263355 -2.7569451 13.698555 27.676388 33.72711 -12.6325035 -29.678967 9.837188 -8.203134 -19.326685 7.4131036 -4.256229 4.3584275 20.767418 -18.356667 5.6802363 10.977954 23.563137 -1.9634895 6.4149923 -13.34811 -8.626299 27.004395 18.849934 -7.3206863 -13.302824 -0.771273 2.1490266 -16.469025 -3.1740754 16.559792 5.8626847 -8.710047 1.1627719 1.7211599 4.8756924 1.2443435 29.958408 9.463738 -7.6708746 -0.24333118 2.9385161 15.99403 0.8456471 1.6990072 9.431386 -6.497345 -0.2551055 12.096491 13.770015 -0.7309849 -3.5548272 5.3351035 -6.915139 8.759896 4.500751 -14.1062355 6.5393715 0.101228744 -18.937252 6.906882 -6.1344757 6.576175 -1.4567919 20.961683 -2.9838073 -2.1759553 18.502447 -15.620706 10.089404 -26.55871 10.027877 -7.565308 4.709275 -1.9231256 5.3244653 1.6873589 7.240616 -9.158318 -13.1036 7.863525 2.034645 11.059564 -13.970824 -9.080461 -17.106354 -1.5305536 8.5959635 0.93355614 -10.493918 -1.19782 7.9254713 -0.35743973 0.9777149 -5.923096 17.643784 6.950789 -2.156153 2.505917 2.22205 4.1141815 -5.2385073 10.822123 -14.530057 -6.8483047 -6.326071 -2.6183467 -21.346851 -8.009415 -1.0845089 3.8303218 13.1953745 7.2485185 6.776479 10.255441 -6.753179 -10.26539 -3.3437517 12.229122 4.4873567 3.4384608 17.048426 -0.4290408 -2.1057115 9.373515 1.4187256 -18.642227 17.35188 -16.75297 -5.070568 14.662027 -4.533666 -1.8575119 -5.8042073 20.950447 15.411104 19.799692 8.878407 11.106866 4.137311 0.5788097 -12.43347 1.8405449 11.627097 6.94434 6.467789	All-trans-nonaprenyl diphosphate(3-) is a triply-charged organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-nonaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-nonaprenyl diphosphate.
6857359	-0.9107793 3.2584455 0.082311824 -1.7567879 -2.9345403 -5.2554984 -0.60498077 1.0021636 -1.4970486 1.087331 0.9628315 -4.269897 -0.12403448 -0.4626717 -0.47187862 -0.95954514 -0.23913632 -0.9396521 -5.5769324 2.3672116 -3.1231384 -4.642345 -0.879028 -4.0852165 -2.2974412 0.9404805 1.8092574 3.0163922 -1.5340319 -3.795023 -0.072787106 -2.3707907 -0.5903409 3.4043548 2.5639868 3.4448483 -1.0913408 2.6777961 -0.6117442 4.25701 -2.221592 0.90490186 -0.8782107 -0.6816546 -3.4240139 0.86630094 0.4644575 1.4431503 -1.4834733 3.1923115 3.8986151 1.3170264 0.80570656 2.1307507 2.200073 0.83452314 2.0831428 1.2395463 -0.007896063 -1.8660556 0.295936 -3.8814812 2.4975238 3.0688221 -2.8360817 1.1071187 3.2413101 1.2908986 -0.5203822 0.9001373 1.6193887 3.9799964 -3.5485191 -0.21286339 -1.4614104 -1.0324299 -3.0773945 0.48457238 0.923291 2.4889698 -3.1229677 -2.529918 -0.54817665 2.4015698 2.6095138 -3.821534 0.41205084 1.4594027 3.0783155 0.014927868 -0.76232964 -1.4768772 0.21180229 2.3922 -0.06676408 2.553902 0.7728815 -0.5073279 -2.6498544 -0.7032536 2.137065 -0.7351588 -2.7243602 -3.0081391 0.3180204 -2.062632 -3.5309508 1.8733916 -0.6462938 1.8221188 -0.554711 -2.681328 -3.5319867 -0.28402525 1.349809 -0.82354367 -0.026842564 3.2519076 1.3594682 2.6312659 0.09544842 0.91799265 -2.5309703 -0.4773355 -0.07254803 -1.6176124 4.320591 4.736706 -2.2538123 0.7184148 2.986241 1.2159944 -3.9573276 1.6336468 3.7133265 -0.9957515 -1.1905445 0.33684525 6.8364577 0.2887106 -1.4073435 -0.7866351 -1.6009902 3.0597363 4.3528013 -5.5206814 -0.756426 1.6090394 -0.3996423 0.6677107 -0.13093598 -0.7641494 -4.843182 1.3201603 1.4105266 0.5749434 4.1660295 2.4407709 3.575409 -1.7014416 -4.0584483 1.0003222 -0.15996459 -2.6507285 0.35376954 -1.8109419 5.6831274 1.6033913 -1.6622902 1.0395458 -0.79180425 3.7618868 2.1034176 -0.0013408083 -1.3953471 0.21692908 4.811868 4.834915 -2.5593007 -4.5983586 0.792344 -1.8156028 -4.3500056 1.5259174 2.1537066 0.53859603 -2.3680031 0.8936937 2.0145624 1.9302328 2.8316243 3.3953326 1.6688027 -1.8559439 0.24839178 0.8955833 3.011842 1.4379325 0.43105894 -0.8998435 -1.9550043 0.7501523 1.1636572 2.3539565 0.35428232 -0.96576846 1.672106 0.2622645 2.6167233 1.71027 3.1906261 -0.17970741 0.56713986 0.6669092 1.6955547 1.1283867 -2.7020159 -0.6835327 3.0060186 -0.764083 -0.5476336 1.8035438 -1.2343085 2.332225 -4.481493 0.41944233 -1.4836372 2.9584303 -2.4502425 2.445728 1.169758 2.3759513 -2.409047 -0.8794532 2.5844994 -0.98791486 1.3557923 -0.5935498 -2.9450402 -1.8755584 -0.5047895 0.965767 0.1973952 -0.5981806 2.791836 -1.763077 -1.8342679 -0.69971377 -2.5633283 -0.14893395 4.0042315 1.2102346 -0.9028004 2.621134 -0.81018996 -0.5759685 2.2842352 -1.0969903 0.042133242 0.43642533 0.66595364 -3.585953 -0.5138322 -0.62863064 -0.36694533 1.6550703 2.2759774 0.18124576 2.4697902 -2.5644486 0.45699942 0.26175198 -0.67963964 1.125547 3.62599 1.2986492 -1.3543485 -1.7936534 -0.97732854 -0.42137426 -1.960859 1.6864077 1.476493 0.6127795 2.4896448 -0.573504 -0.51732063 1.1685405 2.0305161 -0.04618813 4.064875 -1.0576645 2.9379005 -3.840657 -1.2924786 -4.1806946 -1.0079781 -0.33237094 2.642377 1.902867	2-dehydro-3-deoxy-L-rhamnonic acid is a ketoaldonic acid that is rhamnonic acid which is lacking the 3-hydroxy group, has a keto group at the 2-position and L-configuration. It is a ketoaldonic acid and a hexonic acid. It derives from a rhamnonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-L-rhamnonate.
134160273	-1.2782779 9.810334 4.819273 -2.5435889 -0.78942186 -21.195057 -0.95930964 -0.84240574 11.425826 3.623164 2.1376166 -4.6314254 -7.3039317 5.9978423 4.0073447 -2.3771746 4.633757 -5.8725257 -24.964252 9.323594 -4.47812 -13.982941 -8.96469 -6.6061006 -10.401015 0.5947033 1.6962229 8.197811 0.824841 -7.848706 2.1285331 -2.80826 0.8284572 8.457083 17.46012 1.7615113 -4.1695647 11.064289 3.5867612 -0.05350723 -10.570082 4.6217327 -2.2045288 -2.5559118 -4.6446447 -0.51430094 -0.7299782 6.723688 -0.53259784 20.306879 9.439207 -1.8680875 8.631677 1.3096446 15.333707 -0.6010082 -2.5551858 6.842365 -3.7278256 -2.5461535 2.4225967 -8.194261 1.6161425 8.034496 -6.2764425 1.2332678 5.6672373 1.6376616 1.5715618 -5.974622 1.5202261 6.7074585 -10.165436 5.6286073 -0.8185859 -4.7977824 -17.027058 12.192976 -0.884952 4.4894094 -9.637056 -7.198192 -4.5460653 4.17209 5.568966 -2.3687649 9.587691 4.0224133 10.594584 -5.5844293 -1.3519055 -1.3790537 0.5779958 2.871576 -1.7467773 -4.0821505 10.519358 2.3460162 1.4984013 -3.2481418 9.922452 -0.6628151 -12.499409 -1.6960442 4.894607 3.4387462 -0.55132246 -0.522156 1.2923332 6.0334697 -5.872479 3.1887121 0.5924968 -2.8212378 14.42696 -7.2763996 -5.4220853 5.8184175 10.460459 7.4529433 9.587156 2.4933894 -10.124526 -4.206251 5.1498995 -21.823793 16.499966 11.653801 -9.8523445 10.405628 1.8751941 3.3147888 -12.491972 14.780501 21.993284 4.7764163 4.7906756 -0.26509523 17.712196 13.491447 -8.627063 -0.9272647 1.3526733 3.914536 22.83506 -12.712759 -7.4000654 16.296625 -12.715302 2.1821663 9.044893 4.054755 -11.015498 4.0148144 -0.11645499 6.87554 16.79521 11.302348 21.193144 -6.045412 -19.456345 1.778227 -6.8885517 -4.6060815 5.9200945 -3.11348 28.155478 8.835035 -11.740927 2.930798 9.967745 13.092732 6.754376 -1.0553303 -3.4382322 0.19020297 15.4627695 13.261132 -5.333448 -4.3870134 -8.435727 1.8701699 -12.230523 1.0289177 1.8131707 -2.0736694 1.7295597 -5.1697125 2.3649309 -0.47980657 7.7499075 9.215476 3.5205455 4.5938244 1.9245342 5.592714 4.19749 2.9159875 2.21073 2.203175 -2.5595646 -1.0070763 5.1791606 13.574278 4.691596 -1.6847577 -1.6488743 0.99984086 0.16501123 8.387672 0.95924795 -3.6439695 -6.949892 -5.881147 -5.1452413 9.510405 -2.895158 0.116308235 8.855761 -4.5040045 -2.470007 1.1004881 -2.7558951 9.819394 -7.2253394 -7.0416803 -9.745729 3.9954212 2.8733828 4.60546 3.0063279 4.5835032 1.0351722 -1.2335784 -0.67086506 1.8692272 13.612803 -0.3429877 -14.316416 -6.546506 -2.5224884 -0.6128495 -0.65688866 -2.4662242 8.778241 1.5315112 0.8277028 -5.5339317 -2.1091926 -0.507991 4.0003114 3.5312958 -5.3377876 4.274878 6.681811 7.369191 0.71712327 -14.565331 -5.986743 3.4565532 -5.371738 -6.3493567 3.1971843 -1.8767141 2.4303892 -3.5287454 5.424004 4.020413 8.544933 -3.587334 -0.93120825 0.40057126 1.4737551 3.0594828 15.108402 15.968215 -1.974905 -8.091163 7.376836 5.809347 -0.26432014 -2.9812162 0.27220652 -0.4452991 10.729528 -6.5597596 -3.759333 -6.1522713 11.555634 3.8720098 7.0862603 -3.8564987 18.828768 -3.3287382 5.623902 -15.975637 -2.43258 -3.8683112 7.7575245 5.64245	3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacetyl-sn-glycerol is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both acetyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.
825	1.354015 2.3431776 -0.83757496 -0.20154378 -1.8411493 -3.8722053 -0.67400163 -0.40089583 0.46185893 1.2467587 -0.07717413 -0.8045635 -1.1171626 0.85008335 -0.19670025 1.8005912 2.6485777 0.2738029 -2.3904557 3.3728762 -2.443643 -1.9945643 -1.331672 -2.6802216 -2.0981913 1.1863488 0.58914894 1.6297991 -0.5713049 -0.15589046 -0.30019018 0.8998431 1.7150087 3.2857208 3.4990878 0.4625604 -1.2155241 0.8013276 0.012836605 0.971895 -2.010039 1.2685108 0.6804074 1.0049813 -0.30097887 -0.032254085 0.10458997 0.7504916 -0.8551844 2.2624874 1.0174471 -1.0265911 1.1621776 0.44384295 1.7968053 1.3949553 -0.27994132 1.83355 -1.3284596 -0.26677412 1.1257913 -0.9087765 -0.13867927 3.1692853 -2.5003293 -0.8183056 -0.063568994 2.748622 -0.09863159 -1.4468329 -0.11640198 3.5549085 -2.8110838 -1.4407189 0.5024861 -2.8899438 -3.143396 1.9654521 1.686787 1.4050875 -1.4806674 -2.3994157 -0.42895842 2.8310947 1.8693098 -2.131662 0.56172574 0.044535093 2.6671596 -1.3885472 0.582868 -0.12801269 -1.5519116 2.453542 -1.6739738 1.0767114 -0.5759134 -0.85095906 -1.3342398 -1.5876707 1.8342614 -2.5539646 -3.0101664 -1.0186698 3.923861 -0.15753616 -2.7325683 -0.8256425 -1.8324128 2.8143106 -1.243145 -0.48723003 0.98607177 -0.22599545 2.8814328 -3.991485 0.507964 1.6826427 2.3221245 1.809181 0.782889 0.32248783 -3.1150942 -1.6591617 3.0535228 -2.7832701 4.801683 1.8096386 -2.169932 1.8293072 0.8136778 1.039283 -4.1394367 2.9774022 5.070372 0.5908935 2.0967486 0.2836892 3.7700727 3.0785804 -1.4540379 -0.9736825 1.09156 2.4565492 2.8865323 -1.2081213 -2.5030706 3.538384 -1.8298632 1.6271458 0.33173916 0.92950475 -2.344117 -0.7115139 0.36294186 -0.5290378 4.9961224 1.0857155 2.6871607 -2.385338 -4.4437118 -0.1750994 -2.885113 -0.005503565 -1.7980142 -2.2682097 5.7713747 2.1514943 -2.3362205 -1.1099416 -0.9789322 0.9628171 1.8541527 -0.055092677 -0.08838093 -0.22697325 1.8884628 4.346116 -0.48373607 1.4512417 -0.4788335 -0.38329524 -3.2013912 0.71021074 1.9420209 -1.6617928 0.09721668 -1.3858104 0.89594656 0.25778374 4.0074162 2.1928272 2.0444355 -1.2691 -1.1171252 2.1967716 2.5606318 0.17343208 0.31743816 0.26132715 0.8390658 -0.14447707 2.0095968 2.4168634 0.46490946 0.8505446 0.9588004 0.3410699 -0.07214083 2.2305236 1.8913144 0.6341407 -0.3715869 -0.19649479 2.996254 2.094705 -0.5518563 -2.2127392 -0.46847662 -0.65146947 1.2772713 -2.117252 -0.93193275 0.5500323 -1.8534085 -2.9253325 -1.838821 0.3533175 -0.9005498 0.80113316 -0.298211 0.12405056 0.20505914 0.7916677 0.010097329 1.3782943 1.559247 0.8410024 -1.1164463 -1.2546082 -0.3580271 -2.232052 -1.9945011 0.6738108 -0.7579556 -1.2033643 0.5663892 0.872799 -0.53151184 -1.0953306 3.040996 0.9027241 -1.7956264 1.3879613 0.3408712 2.1124513 2.6529975 -4.209008 0.100127585 0.34027028 -2.9615445 -0.6854632 -1.593627 0.3946636 -2.8834789 -1.467459 1.4087763 -0.4898016 2.7847793 0.01713349 -0.78191096 1.0031623 0.16145274 1.5572463 2.4175467 0.50070596 -0.5725465 -2.1959288 -1.6160103 -0.8835168 -1.9168665 -1.1040294 0.75228816 -0.49969205 0.4965512 -3.6150217 -1.830756 -0.21570559 2.744371 0.024404228 1.4586146 -3.5583632 3.8755674 -0.4927208 -1.219296 -3.4044015 0.7379236 -2.0677643 2.3937144 1.3603216	4-hydroxyproline is a monohydroxyproline where the hydroxy group is located at the 4-position. It is found in fibrillar collagen. It has a role as a human metabolite. It is a conjugate acid of a 4-hydroxyprolinate. It is a tautomer of a 4-hydroxyproline zwitterion.
5283932	6.226587 5.8736715 -3.0832226 -2.703131 -4.6462555 -6.873456 -4.0585003 0.721474 1.788846 8.63309 5.2390876 -7.7611275 -1.8596394 9.806203 0.4707303 0.6147991 10.159544 -2.5823207 -9.965531 6.272573 -8.147096 -9.040567 -8.934113 -2.6974864 -9.059502 3.5775876 2.3233476 16.12413 -1.6018789 -6.938483 0.78368586 1.6953238 -0.84225774 8.214233 11.506202 0.5894952 -2.238112 5.103799 -6.085869 1.8093536 -6.6144705 1.3878331 10.662893 -0.7546451 -4.262774 -2.4762447 3.3876522 -0.6190001 -2.2427275 6.0844965 5.176314 -3.7266488 5.8226542 -0.1701054 2.6560986 5.7753525 0.9089049 5.9944215 -1.052803 -0.82736474 5.5994577 -7.710947 -2.0186243 11.000713 -4.553663 -2.518095 3.4933095 5.3605676 3.2429585 -5.0208015 -4.162553 3.937863 -6.2771497 -0.52186334 4.622348 -6.408962 -3.8833158 9.441246 4.850874 4.6637454 -3.7919579 -3.3228955 -1.5649247 8.731078 2.7605753 -7.783314 4.4055486 -3.2045805 13.259032 -6.0265665 4.2629833 -1.2475078 -3.0082536 2.5343862 -3.592084 5.6678395 -1.0333059 0.60791737 -3.9999564 -2.574153 1.1667222 -8.410803 -9.766386 -0.12730145 5.604061 5.0319376 -9.07326 -6.8824944 -6.060045 9.06808 -9.320962 2.1092932 4.400328 -0.6874727 6.643071 -6.4826217 -0.3274312 0.63353163 6.1490836 8.865108 4.2507815 3.5878265 -5.4595923 -3.2933676 7.0133033 -11.593953 11.068965 5.513097 -5.885962 8.02943 5.185621 1.5189636 -10.350912 2.1434777 9.424334 1.7112942 6.3992553 4.7948303 10.571222 7.910793 -6.8251605 1.2083511 1.4540572 6.566338 1.7569937 -5.2115226 -7.82147 6.795808 -5.2621956 0.6596318 -2.7979808 -2.3281412 -8.353952 2.2393434 4.49991 -2.805132 8.183835 5.1518316 7.9499903 -3.595698 -9.939034 2.057695 -8.016916 -4.864629 -11.612645 -3.838267 10.464601 3.4420543 -6.442039 -2.7508845 -1.205801 4.4789267 2.0925226 2.277388 -3.3700707 -3.4412057 2.2592359 10.554684 -3.6207457 1.3387612 -1.6717914 5.4438844 -7.867427 0.89414644 6.26224 1.260729 -1.0011094 -1.1803988 3.4876292 4.5574307 8.2694645 8.371241 5.530211 -7.2137 1.304737 3.7033877 7.36139 2.0730577 3.2070673 3.6474056 2.6965673 1.4204192 7.065036 8.596064 4.862662 5.0450544 3.6190856 -0.7062435 2.5167673 6.1202416 1.113269 -1.8220353 -5.862835 -6.4822083 2.467024 2.5991461 0.55760694 -5.1579633 0.058063846 -0.16266693 3.9742436 -5.478455 -5.2252445 2.574455 -1.9921179 -7.6413975 -5.0457983 2.166336 -1.7833899 6.0007124 1.1979035 -1.3781973 3.2801163 -0.21905157 1.9275059 3.746109 5.9893 0.90214336 -1.030506 -8.605023 -6.2214704 -2.2554126 -4.9275885 2.633492 -4.3147545 -1.1101189 -0.7447301 4.956843 -3.0295095 -5.64151 5.5001597 1.2771586 -3.327503 3.4149659 -0.26652205 7.197143 7.1767497 -5.1676908 -0.3841841 2.446265 -5.7665443 0.20138933 -4.608553 1.0109726 -5.2034893 -3.1406295 2.765533 -3.3749592 6.4369793 -1.3391354 -2.1106834 -1.8137367 -2.0930564 6.957422 9.1203375 0.09485257 -1.214372 -3.0801759 -3.0596416 -7.5106187 -9.875595 -3.6324453 1.551257 0.2623049 2.0434449 -9.0817175 -11.734408 -2.4943657 11.529403 4.045952 3.9314044 -2.6890693 13.691611 -0.6400374 -4.536523 -13.190262 1.8945358 -3.321979 3.0592008 5.590726	7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid is a 3-oxo steroid that is chenodeoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, a 7alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 7alpha-hydroxy-3-oxo-5beta-cholan-24-oate.
124202406	1.9020509 2.7819405 1.4122744 -1.8383976 -1.3034161 -3.0011742 -1.2850742 1.5438067 -0.8111172 2.3446193 3.680269 -1.4685144 0.57144004 -0.54140186 0.0797427 -1.9646866 -0.30498788 -0.093398295 -1.9979814 1.5609862 -2.7515585 -2.6805143 -1.7635083 -2.5397503 -1.8097932 1.1207094 0.88663274 2.031195 -0.9366627 -2.2067313 -2.3699777 -2.7442894 0.71025777 1.4902289 1.9917496 1.8740553 -0.5894022 3.144376 0.3373627 3.3002012 -1.8903469 -2.2434642 0.17228092 0.6490923 -0.7638983 2.4429238 1.461113 -1.1494321 -2.3264213 -0.5451606 3.4488056 -0.395911 2.1774054 2.8399546 1.868564 -0.21668333 0.71122074 -0.5177145 -1.6754894 -0.06503317 1.4605632 -1.2406908 -0.44550914 0.23525357 0.39595836 0.9109403 1.7499621 0.6105488 0.69184285 -1.4538984 1.6005166 -0.019227013 -1.2806474 -0.5484966 -1.851532 -1.6569523 -1.075675 0.20959556 1.711884 -0.23631892 -0.70516354 -3.179466 -1.5374268 0.36356694 1.1433642 -1.5881106 -1.338693 2.260484 0.25485653 0.8867226 -0.29850113 1.2626408 0.22956559 0.5062685 -1.9160696 0.8033068 1.2945255 -1.4447519 -0.9395896 -0.03358969 1.5585356 -0.20164965 -1.715809 -1.4601082 -2.3736908 -0.45872653 -0.13195021 -1.23726 1.9611044 0.82869375 -2.3037212 -0.04927609 -1.2618115 0.045234606 0.7227291 -0.061286762 -1.5147581 -0.7448274 0.9260039 1.7772841 3.4872541 -1.1554134 -1.2471523 -2.1543002 1.4697134 -2.0261736 1.9765233 2.4288945 -0.4998612 0.52627236 0.12621981 -2.3053532 -1.7868593 0.83317477 0.4112207 1.3568938 1.5836539 -2.536897 4.2105 0.1749714 0.8209861 0.03133841 0.13297129 2.4624884 3.2237382 -2.4392233 -0.00070385635 3.4239676 0.2120186 0.22757795 0.16979218 -0.22657964 -2.4759727 -1.8420746 0.6798644 0.5458755 2.0189855 1.2003602 1.3111781 0.76877713 -3.4291215 1.6090009 -0.96047604 -1.0550252 1.0980545 -2.4523683 2.1298335 2.1132321 -2.687557 0.0053787082 0.54156286 1.7958747 1.1884857 -1.0484515 1.2328174 -0.059117816 3.8230534 2.0778885 0.21266654 -0.87558013 1.3808982 -0.18007347 -2.6153066 -0.4252193 0.15080866 0.13571045 -2.730751 1.1331613 0.64766973 1.1767163 2.6412115 3.8731494 -0.2873447 -0.24879494 -3.6596584 1.2166914 2.103009 0.18423781 0.089112446 -0.6291944 -2.7897792 -1.0190436 1.8606433 2.3579953 -0.23136333 -1.2538395 1.3994596 -0.22940728 1.5194997 1.8934902 -1.4015455 1.006247 0.25198728 -0.3846717 2.03829 -2.0795872 -1.3143921 -1.7930793 0.7049975 0.27469766 0.3885074 0.9733655 -1.5712647 0.7447605 -2.3247786 -0.87817276 2.6041677 -1.3643844 -0.85343677 -1.2789441 0.17229348 1.536926 -0.1358856 -0.19207281 1.3233001 -0.45060274 0.53471667 -0.54867214 -0.24472871 0.09178625 1.9893023 -1.2353446 -1.3248124 -0.3566138 1.3418357 -0.70229083 1.0301213 1.4289675 -1.966483 1.2727611 1.6201456 2.1271787 0.7835181 0.17061195 -1.2377111 -1.4452813 2.969761 -2.1620247 -0.041814096 -2.8816686 1.9223647 -2.071735 0.6386746 -0.5505889 -0.8585727 0.3401573 0.8320243 0.5792713 2.513634 -0.06491461 -0.37906176 1.2912134 3.679714 3.4952357 2.5477228 -0.04512164 2.467896 -0.25237197 -0.5283237 -1.0655711 -2.3209767 0.20827721 -1.8025668 -0.44526422 2.3686128 -0.38265648 0.3765116 -0.37433472 0.9079546 0.51894754 4.84696 1.2681948 0.9536108 -1.5217181 1.7564048 -0.63224787 -0.3990055 0.34951866 3.00102 0.6143158	3-aci-nitropropanoate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 3-aci-nitropropanoic acid. It is a conjugate base of a 3-aci-nitropropanoic acid. It is a tautomer of a 3-nitropropanoate.
136254573	-10.745527 11.891289 -17.624891 -5.5579777 7.3227406 -34.33786 -21.006031 9.404586 -4.237167 13.888178 28.873 -30.970224 -4.587691 27.983122 27.778854 -7.0953116 8.9966135 -3.1673782 -46.7168 17.497763 -25.59486 -13.842023 4.276821 -15.697334 3.6397643 -8.131562 -1.0236298 20.052406 -21.306187 -12.407735 -10.969917 3.0198987 7.862662 22.712917 -3.4282966 20.263372 -2.4777815 15.850367 3.5425036 -6.457843 -7.276518 3.5749192 -0.070813164 -2.7447214 -8.396339 -3.629263 31.752783 -18.608406 -8.308746 28.231495 13.288906 11.864814 19.823236 16.9501 -1.7782376 12.880827 -28.338274 0.52936816 -16.487541 -10.709171 10.8605 -2.9593902 -0.3900846 -3.0273912 -18.908506 2.8731012 5.9071965 11.1924925 -5.0458198 14.246371 15.411986 -9.272377 -6.3183427 2.5632465 -12.021876 -12.54405 -22.749733 26.80016 37.2715 35.747803 10.727862 -20.237146 -5.234286 11.97926 -5.515128 -3.3654833 -11.163977 2.250038 25.6429 -5.809955 -2.9079573 -20.729624 -15.559943 6.376857 7.030253 8.59225 21.606882 -11.1498575 -18.02757 11.863196 -16.964111 -8.001264 -30.797436 1.5115472 18.268955 -3.9711738 -5.793543 -11.937149 9.286924 2.6861908 -41.472713 1.1362246 -5.071779 -13.304939 21.022467 -8.590307 11.591145 7.7589016 -3.4211264 36.87292 19.226906 -7.5087667 -25.3196 -23.039051 32.645332 -7.5498214 27.292366 9.091958 -6.28618 15.074088 13.411525 -3.2934346 -16.996454 12.166042 18.995852 1.7344081 2.5951946 -29.301626 10.40195 21.267817 -19.949257 -10.6599245 -0.38407177 6.6295705 38.61859 -10.381834 -20.186094 13.27368 -22.413338 -2.5046551 35.558144 -23.18495 -20.024872 -3.1404142 -8.126657 2.9017522 18.563963 -0.527179 2.2852294 -12.505537 0.10292396 -1.7473886 -24.661322 4.9232893 21.755438 -13.394686 31.86699 7.6363106 -12.920897 -20.413773 9.121043 0.7849216 26.70358 -7.51432 6.38896 3.6828287 24.68224 9.607437 -13.84146 1.2788316 12.44022 9.839772 -14.497661 -6.618996 13.812759 6.89734 -14.1158085 11.697386 1.3379399 -0.83669096 31.568964 5.487396 9.4600525 4.7592196 -18.292166 -10.38406 14.329412 -3.9248939 -6.350162 -14.312954 -1.0825038 -45.70187 19.651672 16.387959 4.117789 13.761663 -2.7106133 -2.4111483 27.17464 18.670717 -16.804785 29.332758 3.1016428 14.98388 16.257126 9.700311 -0.17763203 8.256535 -13.794685 -12.75752 -5.28984 -32.099976 -21.914478 -3.2062364 -14.487907 -10.554981 25.38616 -5.608565 17.154995 -9.347027 4.6143007 36.334038 4.2775836 -2.0380116 -9.880867 6.8549905 -0.3205612 2.5107653 -4.337985 -6.0915513 6.0192385 -23.424099 -11.018797 3.2157962 -5.122863 -0.72096014 25.693647 -10.124673 -8.388171 6.3832316 0.39526215 23.056776 20.122252 1.8503201 -25.688622 -1.7414606 8.8968525 -17.216911 6.1732697 -15.921178 5.4483747 -17.513876 -6.104885 16.568684 -20.809252 -7.682853 -3.199113 14.618308 0.9720158 22.239193 9.598667 -8.425451 1.3264827 41.313053 38.470024 -15.8582735 13.037644 11.006982 16.708021 -5.582533 -29.764122 -25.800894 -11.1666 25.450464 35.576416 -26.071857 25.181862 -4.1357784 24.980463 -0.2929837 17.512644 -11.534885 26.30226 -10.705471 1.5231998 -12.008574 3.546226 8.469239 17.298656 8.28338	Reactive Red 6 hapten copper complex is the copper coordination entity formed from Reactive Red 6 hapten by coordination to copper of the two hydroxy groups of each phenylazo-2-naphthyl substituent. It has a role as an epitope. It is a member of azobenzenes, a bis(azo) compound, a diamino-1,3,5-triazine, a naphthalenesulfonic acid and a copper coordination entity. It contains a Reactive Red 6 hapten.
91666393	6.668847 12.817285 4.299492 -13.521778 5.1826124 -10.425396 -5.0431943 12.981642 -8.838854 8.594332 12.674058 -14.304698 3.7230623 -6.4629626 -2.3170052 -8.7965355 -0.11734964 11.124776 -20.385756 1.2656039 -11.580647 -8.91527 -1.609796 -25.38689 -7.5752754 14.430278 2.4883475 17.48784 -12.809167 -12.416598 1.1067328 -9.427488 -2.8896215 12.765809 15.491187 11.926982 -7.4771767 28.338455 -4.8743396 12.669033 -5.5519304 -15.1144285 -2.8391995 -6.7330985 -20.818783 0.71457314 -3.284946 6.1920176 -2.0915 12.219674 16.02987 7.3951945 12.255587 11.338932 10.84304 -14.977678 3.2572632 -2.159627 -0.35380223 -8.417885 -2.4522848 -20.536402 4.7685504 25.092524 10.734031 0.8094203 0.62506443 -4.480677 8.960141 -2.7631948 0.292542 -1.6637043 -11.900541 12.4036875 -4.154182 2.3659663 -5.1391387 12.407304 3.79343 4.108645 -13.719701 -4.580896 0.67960215 12.988422 3.4860487 -1.2520711 7.7386045 7.695734 25.291206 -12.949372 3.8419037 12.096925 12.396197 -1.5267252 -0.19990124 -1.9259684 6.254015 -2.739814 11.896593 13.948763 12.00338 10.586731 -10.73742 -2.015807 -16.95572 8.584922 3.4410102 1.0786599 7.256666 20.169878 -11.029343 8.270689 -17.839977 -2.471697 4.2603254 -0.4158281 -5.472393 7.3075886 11.175337 18.004227 23.469137 6.435164 -15.069173 -1.1063023 9.261731 -30.265882 16.887663 21.924444 1.4105494 16.597368 23.259441 -12.9628725 -9.4616 10.831692 16.57353 -5.5981917 8.812998 5.954475 28.285095 2.089861 -11.967987 1.2643266 -0.29217413 10.903244 23.250046 -31.303198 -8.570943 24.053043 -18.772163 3.6800075 7.9062624 0.32244056 -14.925145 5.764776 -11.024292 8.122981 14.071883 23.127916 30.690971 -4.1314836 -22.227064 4.0194254 -14.242703 -14.032977 17.153639 -0.052450452 14.385084 18.365002 -12.630152 13.780675 9.366415 18.167347 -1.0011029 1.1070292 -5.3576136 -2.3991752 29.084677 11.087389 -22.016228 -24.229898 2.542376 2.7474654 -9.982432 3.104017 15.528043 9.873309 -2.6210954 0.9211464 9.64768 15.96933 4.97817 26.37774 -4.5115895 -1.7378453 -1.3052332 3.6676764 4.0698 12.737573 7.7365785 2.9024057 -15.292145 -3.1206138 8.495358 9.273343 3.8143616 -13.568205 1.2483157 0.6143823 1.1740811 4.1791863 -7.636708 -1.5843581 9.919981 -17.788492 0.51496017 -0.8791222 -13.443706 -2.8322327 19.39987 -6.3543963 -7.236684 12.523927 -11.020731 10.316588 -35.60097 3.1626892 -10.770708 2.3239362 -11.398676 12.736038 0.95333296 5.6967344 -11.55405 -10.842394 1.8874036 1.2876562 23.84392 -0.57516617 -9.476034 -0.14655238 0.034855515 -4.1876755 7.2338033 -6.6662354 8.800881 5.7434144 3.7459497 -5.7201796 -6.5059495 16.025301 13.47091 -1.2781299 -0.5608904 2.852168 1.7317507 -5.6677694 12.737895 -16.89485 -13.06981 -8.459112 4.269158 -12.4014015 -2.1902134 -9.533847 13.092967 -1.2437246 2.8247685 -11.1554 15.4433155 -8.367634 -9.599122 -5.3935876 4.816608 1.9449018 5.125959 23.043552 -8.973162 -11.938092 13.947037 -6.7462187 -8.536068 -2.0664797 -7.791933 -4.5217576 18.428558 6.207439 4.191313 -3.2352061 13.471948 9.258197 17.175138 2.6574488 12.687748 -1.2939285 8.589247 -14.017914 8.565956 1.0889585 8.854623 11.266641	N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl group is specified as oleoyl (9Z-octadecenoyl) It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-).
5311304	6.8676705 6.5825343 -1.2580683 -2.6848738 -3.1610165 -5.7940845 -7.831942 0.25393105 0.82047343 5.5970626 6.2522573 -5.412739 -1.8792747 10.631088 2.2393825 2.1372514 11.771665 0.6225584 -7.4618354 6.3526454 -4.6117907 -4.640445 -9.01357 -3.281866 -4.678102 1.0063872 1.0479887 14.158159 -2.4177892 -2.0926993 3.2301283 -0.41134274 1.1547757 5.668951 7.632654 -1.4934481 1.6005443 4.8450255 -3.6566193 -1.8664863 -7.222052 1.6589348 10.064128 -1.9618738 1.7743462 -3.072214 4.9431367 -4.506662 -2.401837 3.9069138 5.2253337 -3.6187112 2.7015018 -0.47985482 -1.5530978 6.7981715 -4.052365 4.7178125 -2.975573 -0.8263654 4.738776 -5.9646206 -3.9867294 10.5398 -0.5573506 -3.8770974 0.034337312 2.6563294 0.9482558 -0.45607954 -2.72628 0.12908351 -1.0898038 -0.32691914 4.670714 -4.4562316 -1.6424688 13.811345 7.310699 6.9971995 -2.297058 -3.7641797 -0.2362635 6.229442 2.4893858 -8.063778 3.2231052 -4.7272267 14.086108 -6.2806783 3.486765 -3.0156505 -4.1802363 0.97560036 -3.0965202 5.9871798 -3.9635367 0.9008292 -5.2492685 0.2037063 1.347423 -8.802973 -10.179907 0.6198725 7.6003046 4.8785233 -3.6604505 -6.229525 -3.9909954 5.3080816 -3.6004832 1.4246236 4.052457 -0.7670838 12.678131 -7.2223973 -1.0083027 -0.5221648 5.3416796 7.7068167 0.8537878 2.8664165 -6.019422 -0.6991862 8.798078 -10.356265 8.258284 4.454929 -3.2944136 7.50153 1.8354443 2.0471864 -12.6938715 4.2198343 12.407897 3.724679 4.291964 1.8724887 5.761381 7.652556 -4.182085 -0.95653707 2.2678866 3.8084662 2.624863 -3.9549158 -6.8307743 7.3988943 -4.503509 2.0983665 0.97497344 -0.39927113 -7.655164 2.3873532 0.28011692 0.46841532 6.199225 3.598598 4.408248 -4.507009 -7.169649 -0.9395558 -7.739022 -4.0602665 -4.774035 -3.8730175 13.728554 4.235625 -4.50779 -4.8308706 -2.309823 2.2198224 4.816691 -2.3670382 -2.1845603 0.06878001 -0.6013166 5.7875834 -5.0568113 4.987161 0.22277367 1.5669489 -8.763848 -0.46422464 5.397544 -2.339976 -0.62552404 0.23958263 -0.7563281 3.1573205 6.6736736 1.9609872 2.8607354 -2.5514793 -2.1485837 3.2290418 5.600071 -2.2598019 2.0443769 4.154678 6.195426 -2.7535925 4.0499496 6.162269 5.6797886 4.0458927 2.8732543 -1.7952932 1.6688036 6.4274464 1.331036 -0.62077403 -2.897625 -4.4911513 3.1213055 1.9040102 1.217197 -4.349224 -2.217139 0.54435873 6.875727 -8.265909 -3.5934231 -1.75419 -2.4531949 -7.4288087 -1.1812279 -2.0602894 1.4924134 1.875602 1.7142166 -0.58347267 5.5751004 0.8785182 0.010921508 3.0541875 0.3272672 3.1685514 -2.0818048 -6.1351085 -3.5262282 -7.374463 -7.8989096 1.9691604 -3.030973 -1.8295584 0.48327693 3.8602188 -4.0329413 -2.7565649 4.8785386 5.02872 2.8171725 2.4146855 -1.4583329 4.02555 3.694377 -7.127266 -0.031373315 -2.5697176 -5.7728148 -0.72590727 -4.073234 0.69387436 -7.6195936 -4.4333735 0.2356791 -1.970978 5.7274055 3.4498637 1.2221081 -2.629077 -3.6972027 8.386703 9.556749 -2.5733483 -1.4454638 0.14661653 -4.828786 -4.238784 -11.784776 -6.015991 -5.3834157 2.9200792 2.5144544 -9.241624 -6.650268 -1.8338865 9.251334 2.8138845 1.0688126 -2.8899677 13.9145775 0.27135035 -1.0812899 -11.141541 2.5455093 -4.804749 2.5304513 7.2922854	Nalbuphine is an organic heteropentacyclic compound. It has a role as a mu-opioid receptor antagonist and an opioid analgesic. It derives from a hydride of a morphinan.
9064	-0.7687781 3.4425282 -1.5568337 -2.5667448 0.8185247 -8.869829 -3.4054034 1.6561193 -0.2817482 1.8446544 5.853431 -6.3809915 0.58820724 10.150704 6.979772 2.3087144 5.750884 -0.069707476 -11.212344 5.258906 -3.6824613 -7.431707 -0.3663305 -5.322225 1.201522 0.9872501 0.78650606 8.368237 -1.4978046 -0.73035175 0.7218667 -2.209639 4.5874963 4.888045 1.7709991 1.978707 1.1156607 2.0456777 -0.9712236 -3.5707803 -4.00963 2.0567024 1.3259861 -5.22906 2.3374887 -2.9164388 7.3058147 -3.2006197 2.0425625 8.9421 5.0889277 -0.9973252 3.625373 2.4158413 -0.7199091 3.4023552 -7.7276406 -1.3637367 -2.340939 -1.0421959 -2.3198717 -2.6653256 -1.8691077 2.6710618 -0.38218084 -3.8110154 1.8069142 2.4778237 -1.940259 2.447066 3.6598134 0.2746483 -0.12107693 1.0749644 -0.4303674 -5.3457003 -7.381862 10.513571 7.9171324 4.9152393 1.7856077 -4.365179 -0.564622 -0.5624715 1.5072601 -2.7377517 -0.0073312894 -3.7838383 9.956134 -3.6955893 0.23867089 -6.3611317 -1.2130616 0.18704882 1.1259781 2.2855544 1.5049319 1.2008427 -5.3187885 -1.0505313 1.7158741 -7.915676 -8.614129 -1.8563311 7.267587 2.2991107 -2.5086222 -3.2974718 2.3030038 -1.973217 -4.9355597 -1.8535517 -0.25521606 -0.2851684 8.9064245 -6.0176973 0.8281646 -1.9330802 3.0102499 6.7706695 4.1626287 0.6275385 -5.7750335 -2.778097 8.48009 -7.839063 4.6922355 5.913908 -5.4129634 2.8745196 1.1874992 1.5867554 -8.827032 -0.8220013 11.423199 6.297043 -0.9603741 -3.1099405 4.362633 7.654642 -3.3634007 -1.5557679 -0.5508644 4.6751323 9.309226 -6.655066 -2.3103786 1.2051371 -7.1675844 2.0671067 7.729548 -1.9735851 -13.448354 2.8151093 -3.025187 2.87845 8.108514 1.0421776 -0.64512575 -7.8270235 -4.5157566 0.09989946 -1.3717526 -3.410353 5.558835 -2.4651244 11.994225 4.174731 -3.0071907 -6.0996737 -1.3906065 2.9348128 6.7806315 -2.397433 1.4417162 -0.72094 3.4627523 2.4779234 -3.4492416 5.3932066 2.9198153 -1.8645281 -10.587237 -3.1507394 3.8397255 -2.5080926 -3.2017856 -0.12846962 -0.5680946 2.6586037 4.111421 0.05131743 1.404051 0.97281563 -7.125933 1.1929322 5.1609135 -2.545508 -1.4347622 -0.9206222 3.737318 -7.807399 3.7503717 3.8849144 0.44155937 -0.998876 -1.7298621 -2.4378068 4.2852335 2.8714712 -0.2622018 4.83478 -1.0074714 -3.0703568 2.8083873 1.7292553 -0.2681397 2.5027263 -0.6514028 -4.2899227 3.2551847 -7.742862 -4.5513296 -0.28517273 -5.5263 -3.6526148 3.4458191 -1.9583216 0.5801668 -4.0696745 5.6503744 6.624408 3.9279413 -0.455554 -4.146185 -0.094361335 -2.1255093 2.0207808 -0.6889562 -4.8869033 0.09251868 -5.7192283 -5.29645 0.85841966 2.68759 -1.238044 0.79353136 -0.31982687 -1.336801 0.68293035 2.2621396 7.8210025 0.96201307 2.882341 -2.34889 -0.03261302 2.5479255 -7.1189537 -0.74014604 -3.2253175 -1.5122632 -4.7081575 -4.354808 2.6579347 -8.274527 -0.39569998 0.7702895 0.6457489 1.7703142 5.068927 2.9342678 -2.7575302 -0.5856922 9.244203 8.190802 -1.8392909 4.0988455 4.3866806 2.2017732 0.051756915 -9.012445 -5.8738613 -4.0962405 5.4071784 6.3733206 -7.1354694 0.9854748 -1.3132157 8.545882 2.2856565 -0.089571424 -0.52442414 8.114005 -1.0135955 1.1841257 -6.6059976 3.846137 -5.2837024 3.0360463 3.7800915	(+)-catechin is the (+)-enantiomer of catechin and a polyphenolic antioxidant plant metabolite. It has a role as an antioxidant and a plant metabolite. It is an enantiomer of a (-)-catechin.
52950913	0.27008134 3.0192356 -2.8539774 -3.8404865 -6.2065535 -8.994629 -5.023527 2.5305498 1.0856507 5.7010827 8.863527 -7.218188 1.8481238 13.386581 7.8720555 -2.2715561 12.844024 1.0072745 -16.058075 0.32754913 -0.86733854 -11.873529 -1.9525756 -5.6462646 -1.8222036 -2.625507 0.8538716 16.253885 -3.364995 -4.4053693 0.43166044 -3.6124294 6.133992 7.2291994 4.5268044 4.6685343 2.4676597 3.6951282 -1.5755212 -4.4002886 -0.27534485 2.4848688 4.569011 -11.990158 1.328017 -4.261224 7.7994547 -3.652057 1.7639467 7.7647686 7.7867303 -3.7703683 8.209316 6.2933846 -0.2180208 8.82766 -9.697907 -2.7434843 -2.1916733 -4.2018986 4.227959 -5.7423797 -3.7190847 9.108046 -2.4784496 -3.3726594 6.2069716 3.4445517 0.3509373 4.4346914 2.3291953 -0.34473294 -4.4332886 2.5987523 1.02699 -3.0203671 -8.544456 13.05745 10.606702 5.4679756 0.5968869 -2.3770638 0.60958374 4.867307 1.9679561 -4.756765 1.5954318 -6.1568556 12.605908 -4.3500004 0.24692655 -5.2096977 -0.5768399 -0.48353207 0.4587751 5.4357643 3.4969127 4.7111835 -4.391063 -0.68097645 1.2424417 -10.536448 -10.016746 -1.9548788 6.4598837 5.0146174 -2.8193383 -3.3778927 3.1505208 2.5945094 -6.828177 -1.3158549 -3.4821284 -4.047682 8.476822 -4.5930033 -0.7290486 -1.8752475 5.303051 12.243031 3.7526245 0.97452927 -2.0968738 -0.72301966 8.473489 -12.629064 8.809304 7.6494975 -5.178443 8.470455 2.4291127 -0.069782406 -13.346354 2.564999 15.7164755 6.7635026 -0.8343926 1.1420361 9.132993 11.782541 -6.5906415 -3.599985 -1.8064716 6.7911644 9.933084 -14.021888 -5.8642483 1.569168 -11.4999075 -0.044083804 3.6782343 -4.3731112 -19.957876 7.443894 -1.0654732 0.5321964 5.7907043 3.7704759 2.2654464 -8.735625 -4.191288 2.7561119 -2.4028502 -8.242804 2.8339972 -1.0611706 14.305024 8.561003 -7.3115945 -8.62891 0.66622794 10.026055 6.396143 -2.6880548 -2.0250626 -2.966041 6.988529 6.665033 -4.5810676 6.5350266 2.0230048 -2.907221 -13.552887 -3.7581275 4.966138 -1.5659404 -9.0112705 5.2772956 0.56276107 2.567507 4.84037 1.9905161 1.7080295 -0.13788395 -1.5705373 0.94947547 9.888907 -5.153903 0.15963003 2.633672 3.0990605 -8.429367 3.007532 6.7358346 -0.556814 0.24130939 1.2637742 -6.4195204 5.919841 1.9954572 -0.45638156 7.176856 -0.9343781 -7.0575857 5.459887 2.2122624 1.4029348 4.013648 0.64738077 0.22663927 5.4170055 -8.384953 -6.1994867 -0.6271012 -7.7439685 -4.0468035 3.3526769 -2.4213197 4.540454 -1.5629083 7.037431 8.645874 5.969116 -1.9962393 -1.6777725 0.009982049 -1.7078569 0.66574544 -4.254113 -10.304955 -0.075669326 -4.676966 -8.593247 -0.2760139 0.007951185 -1.1597039 2.2527416 0.58124465 -5.6824822 -1.0356238 4.128256 10.288914 3.4244175 3.7307813 -3.9966133 -0.8150253 4.1722484 -5.4731255 0.5208186 -5.222707 -2.8682518 -6.130184 -6.329461 2.5077055 -8.9636545 0.79571414 2.519505 1.6047746 3.2404342 3.1476355 4.347681 -7.069173 -0.7378593 15.435011 10.479099 -2.6174486 2.1470888 10.74233 -0.25354683 -2.1075025 -18.8044 -3.1532679 -9.565062 7.8821015 6.866111 -7.7942677 -4.036502 -0.50266314 14.545857 6.0457754 5.192174 1.4441946 15.119155 -1.5203313 -1.1711394 -11.609243 5.535203 -0.7872225 5.627164 6.8539305	Nigrasin C is an extended flavonoid that is 2,3,5a,10b-tetrahydro-5H-[1]benzofuro[3,2-b]furo[3,2-g]chromene substituted by hydroxy groups at positions 4, 5a and 8, a 2-hydroxypropan-2-yl group at position 2, a prenyl group at position 10b and an oxo group at position 5. It has been isolated from the twigs of Morus nigra. It has a role as a metabolite and a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
132282468	2.637487 3.6920688 2.124778 -6.050773 0.8389239 -8.286815 -1.7583315 4.757009 -0.09946184 4.0483475 2.9808497 -6.1642547 -2.8503358 0.22308585 -0.74263203 -2.6351984 0.8251722 2.1146297 -13.758928 2.6442983 -7.0525436 -9.036515 -4.0359535 -11.775215 -4.9885316 7.558757 0.9505642 9.400311 -3.51178 -5.4093866 0.53665555 -4.966199 0.6603488 7.0251603 10.712847 4.137784 -5.4514875 14.83425 -3.1193502 5.882324 -6.643936 -6.1806755 1.0354601 -0.4359914 -7.7151814 -0.641628 -1.9787835 2.847937 -0.591935 10.249038 7.5636506 0.28493938 7.7874327 3.646978 7.900871 -4.5055695 0.51764613 1.4279288 -0.3624279 -1.6303631 -0.4693693 -9.23196 0.013400482 11.60421 3.4407206 -1.1862646 0.34070778 0.41409087 3.0071123 -5.307498 0.038611382 0.622002 -7.090244 6.0550375 -1.7338822 -2.1771903 -5.75053 7.633484 0.46538225 2.4767485 -9.514955 -5.0752077 -0.3497259 5.2214403 3.6027782 -1.9224728 4.225547 3.1009195 10.6143 -5.467397 0.8614521 6.0477033 4.2054176 -0.56197816 -1.2167331 -1.9985083 3.159182 -0.85500765 4.3448925 3.9031353 7.194664 2.532354 -6.9419837 -1.7972503 -3.5059109 6.351164 0.05678974 -0.6867558 2.8651311 9.452532 -6.5176926 5.920067 -4.0717955 -0.72525644 6.5911765 -4.1777234 -0.8554976 3.3325007 7.63299 8.719652 11.685132 3.3105044 -9.513674 -2.3190558 4.067988 -17.701979 9.711359 9.201234 -3.2729855 6.2408047 8.494025 -5.6091785 -7.8206277 7.6013045 10.861827 0.32698557 6.3930526 1.8078548 14.151522 3.7852592 -7.615704 1.2614455 0.315383 5.5696106 13.86231 -12.516753 -6.8955464 14.246261 -9.761747 2.1908278 5.4486637 2.0480795 -7.312566 1.655083 -5.2500377 4.9130564 10.868531 10.689457 16.037205 -2.1427977 -14.2294 2.0196846 -7.2454996 -5.916763 6.142105 -0.52498615 11.66806 10.698256 -7.2890553 5.646749 5.8452387 9.482657 0.41489148 -0.14909756 -2.406652 -1.3458463 13.94537 7.498345 -9.729758 -10.346022 -0.46821 1.6821915 -7.240813 1.6223514 5.855965 2.1859794 -1.8703581 -1.6923655 4.4634604 7.432161 5.2550483 12.383813 -1.8284453 0.5353636 -1.5431428 3.5852988 0.8756102 6.3321557 5.1156917 2.034219 -6.467565 -0.6752638 5.377792 8.044959 3.0514424 -7.0330048 -0.16595931 0.42199168 -0.82241094 3.0969381 -2.3793032 -2.1484966 0.4562381 -9.212124 -0.4221872 1.5249788 -6.1296372 -2.1980062 6.2353578 -3.937849 -2.6923037 3.477721 -4.562233 6.033829 -15.482678 -1.7984674 -6.2010584 0.93613374 -3.9790308 5.7967544 0.0019692108 1.8069372 -3.7400494 -2.8279614 -0.6591767 0.97025305 13.089897 0.27267325 -6.3499966 -1.0664095 -1.0344903 -3.3587258 1.1676198 -1.9199358 5.701264 2.7751503 3.003969 -2.5499547 -3.3469527 3.2538524 6.730176 0.08506942 -2.8535748 3.687526 2.5180364 0.6905669 5.823089 -10.868599 -7.0320387 -2.8222008 -1.9104207 -5.9259157 0.12454076 -3.6159308 4.5424604 -1.6251869 1.8971417 -5.3595734 8.597741 -2.7909021 -5.276129 -1.9385564 3.4592068 1.9847203 5.0747285 11.439377 -2.7440495 -6.51386 5.0623436 -2.2095845 -4.208334 -3.2720711 -1.5805644 -3.1579206 8.184074 -1.3295299 -1.1372852 -2.1239834 8.721775 4.617456 7.4765735 -0.40064555 10.274814 -0.39522016 3.2080786 -10.672185 4.0800133 -1.704004 6.0604463 5.984501	Oscr#28(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#28, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#28.
5431	4.8315954 12.180254 -2.448166 -2.9204736 4.679125 -4.43348 -3.3307528 8.460345 2.027237 5.0805783 5.810618 -6.510277 1.0923805 14.264072 2.9915006 -6.082908 2.401658 1.4145986 -13.371575 5.9261813 -5.6617093 -6.738363 -9.119926 -3.6045768 -7.369733 3.16417 -3.0077186 7.7274513 -3.9131749 -5.9717875 -0.32462633 2.688946 3.535551 5.7814994 8.185613 4.2346215 2.4820638 6.314296 -1.8050078 -4.4648156 -4.0178094 1.6096492 -1.4299287 -5.2683473 -8.542137 2.4866383 8.321413 -4.3468237 0.5975819 -2.9780717 8.34298 -3.8745112 5.7351546 4.899 4.5041714 -3.087483 -0.92629164 -5.779434 -6.777735 -6.443548 1.195178 -4.329849 4.309854 6.657072 -2.1574085 2.1180906 -2.7602067 -0.23532659 0.6005658 1.5316416 2.355865 3.5036938 -11.025718 -2.175687 -1.8268784 2.0573082 -9.970673 5.4496436 5.763045 5.5893545 0.9273152 -4.620862 2.0893822 0.3178872 -4.979228 3.580592 7.2534595 2.4449918 8.558963 -3.7518978 -7.5325446 -2.11611 3.8050973 -1.8810644 -4.2311063 2.4408937 7.544725 -0.89397514 2.657937 1.6461968 5.0747313 -1.9169078 -6.9371095 -1.8432877 -1.9022533 -1.2603893 4.4362693 -3.4006882 5.153287 7.039878 -6.497451 -1.9668895 -7.5467057 -3.8419235 8.480582 0.2732277 3.6787474 -2.2630992 3.3700628 7.4650435 10.387715 -2.7373216 -13.462038 2.2161298 6.2364554 -12.025619 14.519592 3.9054358 1.497329 9.955927 6.894052 1.0563858 -10.006899 5.0962353 14.559379 1.5406721 6.083629 -0.6825998 11.553806 9.296866 -2.4311068 0.92043597 -1.124145 4.999138 9.951503 -9.925544 -2.2286088 11.7711735 -13.223811 3.3904328 9.565587 -0.011186525 -15.91296 -1.2988226 -3.2244487 1.8174944 8.653351 8.954491 8.000682 -8.489061 -0.79138106 2.0354478 -13.100527 -3.5231335 5.081614 -6.991975 10.96876 4.480567 -2.058342 0.36266822 4.7755313 2.8344426 8.163669 -2.74462 -0.43328074 -3.8914404 9.671315 2.1443143 3.6492863 -0.22154629 0.9468919 -0.18323416 -2.0648289 -7.0508404 6.86022 -1.517149 -1.9574126 1.9154613 0.45420805 -3.033381 12.408316 6.816577 0.5171276 -1.8523892 -4.650979 -1.3189344 -1.7352761 -3.9392014 -3.2954202 -2.8243103 -2.5197217 -7.927532 6.8000116 6.673987 2.5517306 4.420961 -0.40013513 -2.8718975 9.713804 6.4325256 0.43981084 5.8549924 2.5106595 5.2000356 -0.0540893 3.5396693 0.047215715 8.670259 5.543508 -1.655955 -1.5300925 -9.895672 -5.866837 1.4235108 -7.6465983 -6.282174 2.1267438 -5.2048235 2.2305071 -6.106848 -0.3302036 7.585992 -0.27082917 -3.7863452 -0.6672834 -0.6434217 4.8713155 -3.5146308 1.8155353 -0.18679723 3.7888947 -5.2197475 -3.1097572 -3.26832 5.131218 -1.065972 3.268696 0.03900704 2.1126225 0.5979443 2.0320516 4.09671 5.909421 0.19054914 -0.24764733 3.0112152 1.7501233 -8.138928 -1.6932212 -6.5534616 -0.988616 -3.2237399 -5.410685 1.9169692 3.0118248 -0.699036 0.3544471 1.9104816 -0.62444997 1.0152948 -1.2938634 6.2272844 8.104413 -1.8699625 9.410234 -1.0060366 3.0808065 -4.4598575 -1.4385436 0.99718106 3.3667803 -6.732162 -6.7867913 1.0689774 4.472003 -7.385038 4.279085 -1.9245028 0.38377643 -3.6300714 3.5583212 -0.8054558 3.9692867 -4.1784062 2.2847302 -6.7213306 -3.9569733 7.4588194 1.5716344 2.6580682	Thiamine(1+) diphosphate(1-) is a thiamine phosphate. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate base of a thiamine(1+) diphosphate.
68238	0.6171528 3.2872672 -4.450055 -3.1212232 -5.549979 0.8277736 -2.194862 1.5389929 2.165953 -0.2116161 2.7304952 -4.6353984 2.9413965 11.0247345 0.2748166 -3.5429213 4.2870584 -0.21555062 -6.041996 1.2709963 2.0235462 -2.5455136 0.014584817 -1.7997725 -1.1365675 -1.6500764 0.18956518 5.527139 -2.127086 -2.9410825 0.17255378 1.2950046 0.34816244 3.758878 1.9544451 4.7416024 -0.94358724 1.0600052 0.14693747 -0.90997773 3.1762192 0.79992783 1.3013601 -6.373536 -1.2684746 -2.1652076 1.4352736 -0.6909182 2.0165305 1.9404695 3.4832976 -1.9500359 -0.106355816 4.615408 -0.19684929 -0.21916148 1.5416962 -4.217284 -0.26567098 0.508426 -0.31466857 -0.08621166 -4.0914354 0.54554415 -2.9322426 0.6652925 -0.018255651 5.8518004 -1.5890596 0.23969808 3.0664692 0.7051461 -3.6160548 -3.373742 -0.71422493 -1.7627041 -3.13042 4.6764374 5.9843564 6.0739837 0.008508578 -1.7598392 2.514027 3.7947128 0.084941834 0.27456942 0.3828977 -2.230344 3.7106833 -4.9137225 -3.5342703 0.69597435 1.764282 -0.004388891 -2.013338 4.056515 2.5391543 2.7366495 -1.4319377 1.5726085 -1.6015958 -7.625029 -4.8530226 -0.956413 2.7447958 -0.40180588 1.8249261 -2.946994 0.8419932 -0.8037852 -1.946749 0.12984803 -4.2502565 -3.9047792 2.2787554 -0.38936692 0.7281437 -1.7273822 0.43250442 3.509159 2.355853 -0.07163258 -1.5807891 -1.6792029 1.3639643 -5.11232 4.7944903 -1.3479743 0.18864004 3.3277054 3.5755033 -0.93311095 -4.010374 -2.6300871 5.023182 1.3511581 2.3156261 2.3867037 5.234547 7.726257 -3.0893407 -1.991666 -5.6032615 1.3948954 4.077258 -3.2853174 -2.0786264 1.824931 -2.3626688 -0.014057495 0.43665475 -1.8926318 -12.087094 1.5387514 0.688427 -2.0503688 2.1643612 2.9443927 -0.4591603 -5.2067146 -0.46114123 2.8411348 -2.0541358 -1.8103843 2.003945 -0.4835386 2.2735145 3.952804 0.6227478 -0.29454058 -0.84733343 0.74533004 1.2017772 -0.9378715 -1.1267052 -1.6422786 3.1949174 3.0301754 0.98754346 3.1110837 1.1728662 -0.3319531 -2.994815 -1.8517785 -1.4345883 -2.620593 -5.2243567 5.3582187 0.45736182 -0.46858102 1.8722723 3.1331468 0.6698582 -2.8086765 -1.4967282 -1.5833906 0.574872 -3.9043279 0.6531202 0.0858149 -1.7541919 -3.2185507 -0.21953303 2.2211673 -1.7100884 2.0884252 -0.09494186 -4.3824096 3.4252768 0.653538 1.9155053 5.5668488 1.9511617 2.4264925 1.8711228 -1.3983276 0.96706563 3.309475 0.89441323 0.014315993 -0.18178149 -3.4444025 -1.7017832 1.0082946 -3.9067454 -2.2714539 5.5118356 -2.923265 0.7245314 -4.653643 2.059602 4.889584 1.8796991 -4.9868093 1.3625966 -1.023719 -0.093852475 -0.7179671 1.4923505 -1.6439458 -0.3905097 -2.0017307 -3.788286 -1.2411036 -1.606343 -3.0300784 2.142193 -0.004948139 -1.232351 -1.2864411 1.3130647 2.095512 0.71902937 -0.26364717 0.14773886 0.44720387 2.1815588 -0.6588229 0.8661525 -3.7315276 -0.11062804 -3.5642319 -2.905108 2.179937 -2.6535597 3.2485273 2.6089845 0.6704301 -3.119963 0.7457919 -0.39243555 1.5956879 1.704652 3.2396564 -0.027284231 -1.8776729 2.1981003 3.6901593 2.5525107 -2.552382 -5.699685 -1.6726968 -3.2365081 2.1022396 2.4220445 -2.1946287 -0.6382556 1.6162237 4.5208035 -0.35543367 -1.1559163 1.4113296 4.967757 -2.0032518 0.17066656 -5.1898484 1.7930493 1.8565425 -1.3580698 4.1628866	Duroquinone is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which all four hydrogens are substituted by methyl groups.
123132010	-3.1252742 7.2464204 0.07086125 -3.312877 -0.115715295 -20.641115 -4.8283625 2.8065283 9.046658 4.3648615 7.0387697 -12.374586 -6.501862 18.535452 11.447062 -0.035442293 10.933384 -4.8256454 -28.769957 12.533495 -7.9587617 -16.003628 -6.1268053 -8.863321 -3.755435 1.203262 0.06978429 13.076838 -1.4165468 -4.451236 2.0316265 -2.2215405 8.222979 10.561093 13.399885 2.7000532 -2.22698 7.8279643 2.0403924 -3.2439094 -10.597452 2.7550685 -2.5982156 -6.3174696 1.4653425 -1.8028629 9.502048 -0.22286046 1.0837588 23.35142 11.039694 -2.9837663 9.353021 4.41864 7.5896087 3.8233447 -10.955907 2.5233479 -5.882561 -2.4590416 -0.5453351 -9.508178 -2.060887 5.485688 -3.7621348 -3.1905482 4.5236745 7.1348176 -2.4738884 -1.0604424 4.557249 0.32757276 -5.740783 4.056323 -1.586151 -9.860901 -18.265192 20.254166 8.722756 8.184188 -4.2836347 -10.355167 -2.495039 1.2170388 3.8784237 -2.8278348 5.5024915 -1.6538495 15.586148 -7.617352 -0.86659193 -8.870333 -1.7504245 0.22589055 0.5335209 -1.6879274 6.607343 2.7171216 -5.328363 -2.8528395 6.365533 -9.328398 -17.373446 -2.339785 14.695872 4.565053 -1.531108 -2.0299199 3.7557154 -0.749933 -10.483717 3.0770278 2.59101 -1.3877227 19.627195 -11.706357 -3.2400055 0.3913169 11.193726 13.081899 11.261481 2.7921164 -14.076152 -6.833551 12.074439 -19.184181 14.033815 11.480662 -15.730356 6.755532 0.7787826 4.629746 -15.73885 8.584337 25.792822 10.062092 2.4526355 -6.9678135 12.826544 17.708605 -8.109083 -3.0261 1.4635038 8.602268 24.062017 -9.562361 -6.524959 10.923464 -15.684663 1.2629641 15.513526 -0.5727394 -21.22651 5.00728 -5.6371994 7.1974087 19.353085 7.750379 10.236393 -11.6819315 -14.551851 1.4474258 -5.997095 -4.2968016 13.312947 -5.4129605 30.977537 9.472683 -8.659967 -6.797158 4.3012733 10.433891 12.256831 -5.3209085 -0.5523995 0.5891987 11.726996 7.696597 -5.961199 5.4064436 -3.5051403 -2.1631935 -17.871359 -3.784504 4.4434786 -5.324703 -1.3373934 -3.0698137 1.7833486 0.8710507 9.696386 2.9997687 1.9269215 5.6965823 -8.532795 5.359638 4.99997 -1.5476757 -1.1764427 -1.1541084 3.3318415 -9.292092 5.8426294 12.314295 2.4415674 -1.6026487 -2.805672 -2.522422 4.817625 7.6239414 -0.42272437 5.025635 -5.831382 -2.9173708 -0.28379822 7.289544 -0.9072466 5.79108 0.7854467 -9.649027 0.91738594 -11.700267 -5.5879254 3.9857569 -7.904533 -9.164332 1.463658 -2.2759552 5.4580536 -4.9549613 6.557423 10.2440605 5.6531587 1.1167365 -7.205804 -0.062896684 5.0428367 2.027181 -8.844153 -7.655431 -2.2435908 -10.139726 -8.361967 -0.21153852 9.4671755 0.0192414 4.169677 -4.5483975 -4.10241 -0.35748392 3.9265783 9.080356 -0.97756374 6.016683 0.92289317 5.3761272 3.5289052 -17.601854 -3.2466602 -3.6345854 -5.3795557 -9.211463 -3.1883001 4.8957057 -7.78447 -2.7628746 3.9772816 3.5026073 7.3828254 6.4552608 5.825269 -2.7753308 -0.84737176 11.906496 20.258348 7.9372745 5.4232116 1.0415119 6.3988743 3.0751688 -8.67765 -9.731488 -3.7685437 6.803358 12.341288 -12.480832 -2.6151314 -4.390296 16.018337 5.197468 1.3469603 -3.899327 19.510721 -2.3368556 5.4616776 -14.492929 2.611555 -7.087024 7.7587967 6.0149775	Luteolin 6-C-[beta-D-glucosyl-(1->2)-alpha-L-arabinoside] is a flavone C-glycoside that is luteolin in which the hydrogen at position 2 has been replaced by a beta-D-glucosyl-(1->2)-alpha-L-arabinosyl residue. It has a role as a plant metabolite. It is a disaccharide derivative, a tetrahydroxyflavone, a polyphenol and a flavone C-glycoside. It derives from a luteolin.
91847997	-6.0230017 10.593967 5.761331 -1.5198312 0.70991814 -32.296192 4.268233 -1.3495274 19.391188 7.7220545 -0.45083842 -7.761381 -15.839307 9.944039 8.486576 -4.105213 9.211827 -15.287009 -38.71733 18.233957 -9.81296 -25.98907 -18.499483 -7.914892 -13.959144 3.4648795 4.643823 10.359728 2.7841592 -10.609234 4.510635 -3.5580344 4.668049 14.641847 27.474257 0.6210009 -8.822553 16.850424 4.043107 0.5686816 -17.361912 7.3507886 -3.122904 1.3963244 -5.169502 -0.69421744 -1.6982012 11.812429 -1.6035961 34.884605 12.06122 -5.3203063 17.183975 2.7381687 25.883718 0.31036466 -6.59735 17.081661 -6.150709 -3.6550348 7.8597207 -11.682399 2.557435 8.901077 -11.001547 0.71002066 8.259357 6.96335 -1.0275342 -12.233236 1.2967672 7.407767 -19.118023 6.777601 -0.54885924 -11.420344 -29.15192 17.68882 -0.372469 4.334979 -17.382576 -11.817866 -9.516747 5.496343 9.866925 -4.727586 14.431238 3.7806087 13.587191 -5.1680713 -2.8918414 0.31351587 -0.69203687 7.0831623 -3.8764687 -7.2509303 14.30137 4.7713943 0.6449735 -6.4721575 16.530708 -2.1351936 -22.674871 -1.0194781 15.194635 6.457624 -3.4010906 1.6523905 2.3628333 9.212846 -13.154897 10.126768 5.4753323 -2.9412582 23.74616 -16.20767 -6.19084 9.698856 16.575417 13.4149885 14.6725 5.796834 -17.65076 -6.2818155 11.796978 -31.868551 27.937141 13.440579 -20.718346 13.76219 0.17487969 7.8510733 -22.193203 28.63847 34.424896 6.904292 7.551548 -6.1016574 27.13674 23.060116 -13.254956 -0.9252702 5.473455 7.7167344 35.67393 -13.153728 -12.598875 27.088581 -21.328108 2.9373693 13.391785 6.9797173 -16.268179 7.5437922 0.5788336 7.859788 30.469387 16.186325 32.939537 -7.8268547 -30.956005 1.754811 -14.948555 -1.0499339 9.60804 -4.4512696 45.13879 13.646886 -19.521643 -0.24942017 13.483194 19.235586 13.407088 -2.5661287 -5.608082 0.08465077 22.017982 22.176474 -5.6586456 -4.155454 -17.491993 3.507954 -16.28207 0.8006655 1.2989043 -6.224352 3.6225839 -12.482874 6.164196 -1.0851753 11.301321 8.761428 4.7674513 10.804946 1.9006376 11.216528 3.3995447 1.757771 3.9631364 4.062237 1.0560045 -2.8879354 8.957478 22.705235 8.028284 -1.3431859 -2.97518 1.4154243 -0.5230521 12.652037 3.2732744 -4.583171 -11.855868 -6.3160033 -8.355996 14.197684 -3.6079426 0.23081115 7.5503783 -9.155764 -3.3671904 -0.33550915 -1.9335115 15.859145 -7.195406 -15.313681 -15.742587 5.9931293 6.716464 8.836468 -0.40793818 4.1652765 3.5904884 2.040097 -3.8655038 2.5901573 16.549137 -1.7678773 -23.170568 -10.475191 -4.8766336 -1.125515 -1.0090847 -4.799631 13.512464 3.947372 3.349215 -11.414944 -4.779995 -4.1171713 6.31933 5.6504436 -10.533481 10.143949 9.918207 13.342955 0.73518395 -23.521841 -9.837336 6.6646748 -11.553837 -10.444506 3.3868763 -2.6359634 3.1078134 -5.990409 11.247253 9.9935665 17.64545 -3.9779022 1.9338729 -0.12403927 2.6685042 2.238505 24.508005 21.990664 -3.4373496 -10.812767 12.180885 11.264118 -0.90745056 -3.955638 4.8392415 1.4942279 16.045052 -14.909542 -9.598495 -6.1670837 20.263891 5.645746 9.326724 -10.812874 28.55366 -3.505579 6.464689 -25.811062 -4.5213623 -6.1362495 13.748042 6.368814	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-alpha-D-Galp-(1->3)-D-GalpNAc is an amino tetrasaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 2 of the central alpha-D-galactopyranosyl moiety has been glycosylated by an alpha-L-fucopyranosyl group. It is an amino tetrasaccharide and a member of acetamides. It derives from an alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-alpha-D-Galp.
3794562	3.392009 12.218585 -5.492048 -8.085995 -6.949816 -3.233025 -10.59799 7.225412 -1.4714732 3.9912736 7.0847435 -12.844744 8.199642 28.676517 4.018889 -11.167077 12.920329 -1.1269325 -14.93157 7.0031886 -8.404226 -7.37903 -2.874664 -14.543066 -8.640707 0.15703091 2.323584 16.254944 -8.665413 -6.103031 -6.4008923 0.5003982 5.16751 11.190186 6.516222 10.490847 2.3386292 10.950548 -1.8515735 3.266117 3.0295568 -3.4037297 1.0534825 -11.918288 -2.76925 -3.3118043 9.394208 -6.671022 3.309503 5.777645 10.2229 -2.532094 7.8600974 15.14085 2.5920477 0.91973835 -1.0321481 -8.839597 -5.62837 2.5075102 -0.7993508 -2.8905623 -7.0152974 7.7842956 -2.2773683 0.04983613 -2.4388132 7.246748 3.3156717 -3.5425582 9.188782 4.6720243 -12.186643 -7.608656 -6.349568 -1.8776121 -12.395862 13.551832 16.134438 16.599716 2.5305555 -9.857552 5.5799494 5.4161386 -1.928592 1.3815293 -1.7872288 1.1829094 7.030388 -8.628371 -12.207435 1.3108058 3.4826121 -1.11204 -1.2781547 5.06289 2.1547341 1.8207113 -6.127506 5.1128182 0.7686058 -17.879944 -15.04299 -7.4443827 -0.40154144 1.9976465 4.9611053 -8.509884 4.0633655 1.0634326 -4.8230515 -2.3312798 -14.088801 -6.441662 6.9984336 -7.725668 6.490446 -4.8021502 5.3487854 15.58917 14.022531 -3.6525617 -10.799437 -6.607051 11.83995 -15.681324 13.486458 1.9802022 -1.854852 5.2969093 12.058939 -9.479627 -16.406527 -4.1426706 18.464159 5.1050696 0.056152746 -4.041443 16.928429 14.888076 -11.764055 -5.917489 -6.199275 12.5231285 12.532394 -12.70509 -3.567344 3.5378554 -14.348893 5.595908 6.328665 -2.0456698 -34.560867 2.7629895 -0.975364 -4.3024077 7.0174255 10.013825 7.084033 -15.042988 -5.395092 8.434111 -4.1701097 -11.187556 9.07141 -5.3143954 5.5079117 7.9466395 2.9133167 2.206516 -5.74274 -1.0382788 6.5955563 -4.321198 2.9775944 -5.289866 9.650578 3.4492543 3.3689427 2.5529592 13.053601 -2.6808486 -5.0822344 -5.2196145 11.163952 -10.128097 -19.100943 9.775998 5.0217986 3.4899075 20.291462 7.5719833 -3.9648836 -4.207689 -7.883521 0.9038943 4.8366213 -6.6214666 2.3244126 -4.468484 -2.2468069 -10.909901 6.4207735 5.692915 -7.6141176 2.0249605 -1.0980079 -5.458879 14.077159 3.533336 -1.3596616 17.507807 6.2899485 0.17275159 12.800773 -1.8415649 0.33807924 2.1901503 0.8971015 -1.1826108 0.3576593 -12.245405 -11.64322 1.4927207 -19.582226 -0.5812477 13.056357 -11.361952 3.0178027 -9.307582 -0.45669863 9.110094 7.339859 -15.932988 3.4340444 -0.822005 9.195941 -1.8026505 7.4696035 0.98861295 7.808211 -8.8962145 -5.868471 -6.319989 0.56918275 -4.977935 6.409099 5.4504423 -2.26892 3.3251977 7.71758 6.98862 2.812581 1.679013 -3.6853218 0.24099164 13.995249 -8.279341 0.7627365 -15.8323965 4.2098436 -8.522792 -12.715398 4.2056212 -16.249931 10.739218 1.1157093 -1.606325 0.72493464 3.3651052 -4.008354 4.2643747 10.818527 15.2567425 8.276591 -7.508893 10.65768 11.190525 0.6252686 -9.153935 -16.74752 -8.233775 -9.74531 5.877871 6.6488476 -6.395834 0.82005054 -1.7225869 12.510823 -6.373056 3.897051 5.3681107 15.020267 -5.5463967 2.2153335 -6.1555867 2.2262022 5.5482216 1.1098374 6.5755982	Protoporphyrin(2-) is the dicarboxylate anion of protoporphyrin, obtained by deprotonation of both carboxy groups. It is a conjugate base of a protoporphyrin.
61293	1.6995926 3.3664703 0.59683436 -2.3646085 -0.06314087 -2.4995837 -1.9564031 1.3872991 -2.4318678 1.9176193 3.0591135 -3.8358326 0.55843294 -0.5343003 -0.9314616 -1.5494639 0.6687356 0.47778153 -4.3686523 1.3608992 -2.443755 -2.0374367 0.96850896 -3.2408323 -1.7512212 -0.45155597 0.41914582 2.9409351 -2.3772812 -3.3125162 0.5361907 -2.306308 -2.4214957 2.8001409 2.9107692 2.0701845 -0.7484902 3.654626 -0.23030314 2.5294921 -1.4885981 -0.022471696 -0.5408465 -1.6830846 -3.3092804 -0.23617928 -0.42004022 1.3349533 0.23459347 3.4733832 2.8270917 1.439934 1.1503068 1.7435527 1.4254329 -1.3945789 1.8397151 -0.6805413 -1.0616488 -1.1146902 -0.3016261 -4.4331985 1.9155567 4.948308 1.1846777 1.1046598 1.3314797 -1.1549059 1.5822222 1.0105543 -0.1861881 0.19825503 -3.1721659 1.979864 -1.2558482 0.5963881 -1.6670697 2.869086 0.710862 1.4291072 -2.9887557 -0.35760534 -0.08456561 2.6884327 1.3070022 -1.5834589 1.6666846 1.6192702 5.3634706 -1.4878068 0.4461516 1.5332769 0.34578937 0.7664195 0.5333588 1.3460974 1.0804985 -0.2547507 2.106243 0.54259235 1.4887625 0.4162706 -1.9187131 -1.4957291 -2.7302918 0.8711426 -0.46879977 0.061633606 -1.2899109 3.7099416 -2.0058556 -0.93275714 -3.8268342 -0.5864618 0.22447081 0.2957034 -0.7056553 2.6424623 2.1254025 1.58635 2.9654412 0.48570952 -1.721298 -1.1369435 0.9580906 -3.7625577 3.5768964 4.2860284 0.11479023 2.5295722 4.48597 -0.5385538 -3.2630692 3.3387306 3.092949 -0.36014128 -0.09723449 1.8885595 5.422199 1.0296531 -2.6179745 -0.2560452 -2.1054075 1.4016616 4.2215247 -5.541462 -0.59094316 2.4747179 -1.936178 1.9629465 0.16075858 0.4303745 -3.8252344 1.4040409 -0.7302769 0.7280784 3.0990696 3.9166417 5.189949 -1.1902566 -4.8656077 0.5131707 -1.9915657 -2.7413182 1.9498734 -1.0662382 4.6713076 2.5956836 -3.3244872 2.2224476 1.9274967 4.87824 0.10861727 1.6081452 -1.2269659 0.0020754188 5.406295 3.7717483 -3.3910203 -4.9269 0.9752156 0.24740171 -2.9089177 1.0177513 2.4577281 0.9342354 -1.822538 1.2662654 1.7174271 2.3971307 0.8414166 5.0473824 -0.09985834 0.085406445 0.7879245 -0.19040972 2.0407367 1.5530533 0.6558851 0.74274606 -1.7718638 -0.703798 0.65448374 2.2263227 0.43510473 -0.785399 0.42832565 0.385921 1.048526 2.6392593 -0.8132487 -0.46431237 1.6861706 -1.9551632 -0.08107537 0.94051105 -2.0640297 -1.7682978 2.8714921 -0.75325096 -1.2022585 2.566723 -1.6592757 2.5729156 -6.750991 1.0625383 -2.0516517 1.7501993 -1.9611276 0.9926536 1.8839164 1.4262285 -0.8670091 -3.452921 1.8368104 1.0272889 4.2176795 -0.61527276 -2.185609 -1.2997692 0.20530011 0.74778485 2.1755059 -0.6821505 2.1769557 -0.12021965 0.43361384 -0.36813298 -1.9337299 1.2655466 2.696803 0.940663 -0.4981544 -0.28703684 0.052951887 -1.3213495 2.5653582 -1.310212 -0.9120845 -0.34776044 1.4775403 -1.7070532 -1.1397016 -2.3735132 2.456306 1.0819374 0.10456431 -1.1331728 2.9398346 -0.8099395 0.34753895 -1.8909053 0.7921059 0.9972237 2.7626684 2.106309 -1.1861055 -1.6321177 2.4664545 -0.73127574 -2.3938906 0.16943854 -0.6473402 1.3084828 3.4559226 1.4152402 1.5635495 -2.173915 1.674167 0.5350536 3.3316774 1.3705418 3.860616 -2.238172 0.8822088 -4.90974 0.1077648 0.298447 0.49551272 2.6385038	Ethyl 3-hydroxyhexanoate is a fatty acid ester that is the ethyl ester of 3-hydroxyhexanoic acid. It derives from a 3-hydroxyhexanoic acid.
5283163	4.3002357 8.450973 0.91297406 -5.893927 -2.1332955 -5.5688057 -5.9149027 2.9262857 -9.151523 6.7969995 10.259041 -6.5573926 4.564696 2.3428795 1.8707505 -4.174144 5.169706 5.309343 -12.64052 3.0746932 -2.2256598 -3.5091214 0.0037247539 -9.597648 -5.6070027 5.09512 3.9583035 11.324536 -5.70485 -6.5700035 -0.49336252 -4.4288707 -3.2485838 5.324271 12.322354 7.7089806 -0.34396583 7.8093476 -0.60728 5.327241 1.4314717 -6.953695 -0.9547831 -0.7222693 -8.396727 3.5128791 -0.62568516 1.79269 -2.5416884 3.1350594 7.148927 5.724908 6.0353756 5.919883 1.3013645 -4.991196 -1.7676301 1.0076314 1.6705422 -5.110577 0.6740815 -9.100688 -0.41096455 10.876933 2.7095003 0.81637377 2.418826 -0.621366 4.651164 -8.230799 5.18914 -0.9482789 -5.5010977 1.5673717 -1.4909941 2.7187154 -4.1971073 7.654448 3.9017708 2.9656997 -4.3709083 0.5649763 2.55076 10.183269 1.572181 -1.9596933 -2.1494083 -0.52975357 10.392013 -6.748165 2.9004622 3.064487 7.5362473 -2.0608575 -1.2951672 0.9138492 -0.9599458 0.30937263 0.75239116 3.3822305 4.407905 0.73720247 -6.0091333 -2.3732336 -5.9973607 5.82893 -2.114478 2.1332085 3.9930382 6.1494064 -4.9970703 0.6287265 -10.860472 -5.1388364 -1.4573632 0.840887 -6.874605 7.481246 5.657702 9.700582 11.837366 0.80563724 2.5940695 1.5132829 7.554443 -16.26403 8.33145 11.920795 -4.84541 8.172347 9.782061 -5.684815 -4.328161 2.0368438 7.797158 -5.5531073 2.431444 0.5065866 12.305995 3.2400923 -2.8908403 0.8636643 2.7641406 5.286788 8.549091 -14.921762 -4.319814 8.192433 -7.371345 -1.0657661 -1.4943666 -2.6654425 -10.134779 3.530234 -0.9046133 0.29125997 0.30752414 9.002226 13.48827 -2.4478798 -10.677651 6.576915 -0.41987032 -5.2841682 8.374287 0.69086343 3.6347716 9.401485 -3.0017166 5.3070173 -0.11174783 8.873035 -0.8010397 2.8672202 -2.2385106 2.9545953 12.212953 3.6963754 -6.7006083 -6.2045608 1.6616473 1.6887686 -6.9404254 -0.06502426 7.061345 3.6705723 -4.705327 -2.046507 4.017621 6.827553 2.7968314 11.156951 1.006411 -3.2659492 3.5954282 5.677118 6.5433664 3.6062536 6.125313 1.988695 0.17394993 2.061177 1.6384997 -0.2827965 2.71898 -4.691157 1.091993 -5.033985 4.1155257 -2.2261882 -2.0040164 3.090414 6.9333496 -8.572887 4.5242267 -3.854348 -0.24154003 -6.379684 6.5943446 -4.0811048 -3.2439404 8.885174 -5.103228 4.594867 -14.927569 4.360044 -7.6366777 0.11996861 -4.154396 6.0090003 4.0379343 1.8235586 -0.25301585 -4.425625 3.0437539 -1.6999801 7.6714835 -3.3919744 -7.180098 -7.2055945 -3.604855 -1.8092983 1.9072871 -3.4731789 1.1306244 4.804866 -2.7036738 -0.5476971 -4.8061123 9.897633 8.151922 1.3910131 -0.7072407 2.783234 3.0045836 -5.7992034 9.726539 -2.3329294 -8.401613 -5.089271 4.6863017 -5.5192842 -3.973064 -4.0895677 2.141141 3.3535073 7.955943 -3.925561 7.864758 -2.7073772 -4.353976 -2.330801 -0.06572955 2.1121225 -0.5788041 11.677721 -1.3891665 1.7656801 6.586658 -4.813381 -7.755014 6.0046296 -3.1270776 2.0433433 7.4929285 6.119623 0.66365856 -2.8751798 7.651996 7.3568625 5.791859 1.5369923 4.913967 -1.7732515 2.3842227 -1.8292563 2.0109565 1.8674308 2.6110177 2.197862	8(R)-HETE is a HETE having an (8R)-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. It derives from an icosa-5,9,11,14-tetraenoic acid. It is an enantiomer of an 8(S)-HETE.
68544796	6.182583 5.8613935 -3.0296514 -5.159462 -7.1005473 -5.974483 -4.7454348 -0.61643434 0.36579975 9.598485 8.714212 -9.686925 -0.9851603 12.585308 3.3939278 -0.7135608 11.968253 -3.5434194 -10.44852 4.3352637 -6.0742674 -10.939293 -9.17932 -3.1050603 -9.680984 2.099255 1.3596289 19.769165 -1.305704 -7.3586283 1.6264759 2.201918 -1.6087382 7.1962276 13.666162 2.0422282 -1.818042 4.550736 -4.4210625 1.1058915 -4.9404945 1.7564882 12.72656 -4.418279 -4.5412455 -2.332893 3.5226297 -0.625089 -2.499398 6.255816 7.612009 -4.377201 5.59575 2.7960885 3.713498 7.813301 0.6973525 6.8476624 -0.63950026 -2.7988863 7.487219 -10.1202545 -2.5011363 13.143652 -5.4185996 -0.23282266 4.5733314 3.0735552 4.0407643 -3.977537 -3.4572992 3.0264857 -10.2257805 -2.0036116 3.9267328 -5.233582 -2.849151 12.434534 5.686261 3.4762483 -5.1963224 -2.0601897 -2.7901907 9.491971 5.3867207 -7.435655 3.8783922 -5.5498486 14.868637 -4.754204 4.040456 -2.7275448 -2.1406572 2.422918 -2.0288248 6.424005 0.28960425 3.064363 -5.0957403 -2.582947 2.995933 -11.006253 -9.504471 -0.0066102818 4.0536027 5.9227824 -9.263775 -7.425103 -3.9367967 9.61527 -9.106424 4.469894 0.57600397 -1.3650445 6.13892 -7.2227564 -1.977909 0.33113647 7.891494 11.947256 4.451148 4.7654867 -1.3047891 -1.479152 8.110001 -13.917361 11.763239 7.247466 -5.659559 9.724943 4.7054887 1.9750009 -13.66132 3.1017945 11.199395 3.0970232 3.624405 5.500108 15.755005 9.527799 -9.693089 0.4494654 0.051120967 7.397015 2.07705 -12.039813 -8.172036 5.887802 -6.7822914 0.013493001 -7.4734473 -3.566277 -11.082976 5.8390436 7.326249 -3.3493328 6.651795 6.962259 10.502897 -4.9615755 -8.689853 3.0664654 -6.5552306 -7.018692 -12.716633 -1.9143028 9.397629 3.9600008 -5.8892765 -2.5468054 0.47444266 8.1368265 1.1186265 3.0733137 -5.196203 -4.813889 1.8776093 11.701632 -5.1397543 -0.3810668 -2.2757568 5.397414 -9.249522 0.12653238 6.9615808 2.0735202 -4.950042 1.7445607 3.0730822 4.0832295 8.517777 9.08577 7.704108 -8.742077 3.2163048 2.112392 10.149577 0.28238884 3.5805018 4.5091352 2.9945855 2.3542078 7.4119024 9.817864 3.1406143 4.4307556 6.272659 -2.2335067 2.9670663 6.2230196 -0.6413308 -0.91399133 -6.260486 -8.127268 4.4897304 2.2199407 1.1420373 -4.5328517 2.385559 2.5214093 5.65766 -3.5132055 -6.967125 1.8463538 -2.4580572 -6.7490907 -4.005149 3.0332742 -1.0271871 7.574397 0.37689626 0.078899875 3.0458803 -3.9330971 4.3209114 3.0450354 4.5829363 -0.69024754 -2.6718714 -11.515104 -7.000623 0.37774086 -5.208236 2.065538 -6.917949 0.048462257 -0.8744347 5.782488 -5.071871 -3.5810602 3.7751493 1.8311899 -2.061494 3.0274374 -0.45296514 7.8960752 6.5085454 -4.3046937 1.449537 1.3721497 -8.566867 -0.5839101 -6.312443 1.3039078 -5.5811677 -1.9679928 3.8383417 -0.09562892 7.4006143 -2.1665595 -1.8990679 -3.211532 -3.5109255 11.5509205 7.8199396 -0.25489157 -2.5589113 0.67248935 -1.6119311 -7.545255 -14.468258 -0.029116482 -0.5236511 -0.17121966 2.3027349 -7.8774643 -11.923954 -1.3441309 12.72504 5.704892 7.2430177 -1.4327924 14.641221 1.3464451 -5.625696 -15.95781 1.3036406 -2.671757 2.7353115 7.3272767	3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylic acid is a steroid acid that is 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene in which the hydrogen at the 4beta position has been replaced by a carboxy group. It is a steroid acid and a 3beta-hydroxy steroid. It is a conjugate acid of a 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylate.
51042542	5.026334 3.7296093 -2.8091 -1.9296813 -5.5776963 -2.275999 -5.2779446 -0.6217188 3.1791072 8.824365 9.064595 -7.7654614 -2.2172375 12.278299 3.591886 -0.6220921 13.205556 -2.9351192 -7.9896183 3.9383073 -3.9753354 -12.145366 -8.422974 1.1719252 -7.85099 2.3190393 -0.39869866 15.544452 -1.0883254 -8.175347 1.1459761 1.8705515 -2.2214265 6.0021343 9.764817 0.22117633 -1.3046583 4.6091986 -6.106559 0.4466223 -4.938021 5.2625213 15.51622 -3.7843685 -3.4684088 -2.6725945 1.5646785 -1.514957 -1.9151309 3.349666 6.2453127 -6.806749 4.895922 1.1201845 1.9202508 9.47209 0.36778772 6.6499667 -1.1222986 -0.68299824 8.204218 -5.6712227 -3.871367 12.063147 -5.7154126 -3.5822425 3.4945543 4.6357756 2.0283585 -2.6793828 -5.7089176 1.1129016 -8.298333 -2.3181436 6.048905 -4.8648314 -0.056669176 9.685703 5.036479 5.2522974 -3.1303332 -2.2133255 -1.2827091 8.371239 2.847763 -5.1968374 2.635961 -5.7911353 11.223755 -4.096324 3.7739685 -1.135179 -3.9269562 3.403633 -1.4921954 6.097765 0.1638015 3.6341577 -6.813742 -3.8050442 -0.3700376 -11.720103 -6.17957 1.5450499 5.1913495 5.4108477 -7.5378275 -11.004612 -3.8366585 8.932394 -9.172059 4.966768 1.6242833 -1.0502466 6.409638 -5.0439587 0.5774547 -3.1306517 5.34376 9.591766 3.1284347 3.7974248 -2.5023522 -2.5007706 9.543354 -11.099292 9.610259 2.2407928 -2.5837255 9.1460495 2.8539174 1.2908342 -9.554351 1.1827911 8.869766 5.0110536 3.5759935 4.147102 10.2545805 9.177277 -6.676187 -1.0493039 0.20305482 5.7901425 1.0720649 -7.9235387 -6.9514575 3.6271913 -4.3985066 -1.1760231 -5.8421984 -3.7180982 -8.131372 2.7439153 6.050813 -2.830061 4.3368998 4.271008 7.5873566 -4.900328 -4.1812835 3.3370562 -6.474601 -4.530564 -12.426429 -0.26273066 7.0160236 2.204563 -6.9265027 -4.1870527 1.6789398 5.7393684 -0.35045153 1.7976003 -2.6670477 -4.1225276 -2.4264176 8.26985 -1.6074834 2.1957178 -3.4156406 5.3335447 -7.747183 -1.2481676 6.22131 0.1117106 -8.143922 3.9680195 1.9190899 1.7523426 8.393185 5.4548044 5.366701 -7.0364494 4.1459346 0.5390352 8.163039 -1.442375 1.1453065 3.0002718 2.2738788 0.30858976 5.7196155 9.647472 2.6564105 5.6178384 7.0780134 -1.295073 3.4359353 5.996461 0.7454922 -0.110612065 -6.5789976 -7.0665855 4.0433097 1.3333646 0.38695773 -2.8357372 -0.11712894 3.4017668 6.4038343 -4.6584167 -5.8474383 -0.92759347 0.5104504 -9.419895 -1.421245 2.3268936 0.78748775 6.1185822 -1.663413 0.8199325 3.7583065 -5.8894563 2.767841 4.3670554 3.817893 -1.1533655 -1.291096 -10.92811 -5.0724244 0.91436315 -5.7859616 2.0207844 -8.0703945 -2.7616308 0.31509805 7.7868314 -3.5043497 -6.0100574 1.8587403 2.3146594 -3.1631615 0.10487653 -1.1723609 9.110594 5.8399234 -3.5622761 3.8672156 -0.4028917 -8.078532 1.3080963 -7.3281126 0.54855466 -5.88971 -4.968873 2.4376075 -0.4294438 4.7001667 -3.6808007 0.8852847 -1.4266473 -3.0229914 12.537224 5.7331095 -3.225827 -2.3278067 2.7684853 -2.7504616 -7.314147 -13.325257 -2.4527829 -0.28679693 0.41131377 -0.45246506 -6.572795 -11.424773 1.8235224 10.194743 4.402819 6.12988 -1.1570241 13.6581545 4.741702 -5.573922 -12.915169 2.0067556 -3.3618884 1.6105158 7.121651	Dysolenticin G is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a methyl ketone, a tetracyclic triterpenoid and a cyclic terpene ketone.
24778771	8.10282 14.809075 5.183167 -12.264122 3.53752 -11.641726 -9.268581 7.433352 -13.533764 11.877452 22.159906 -13.265171 7.779702 2.6536639 1.2510924 -9.347231 4.1596465 12.815534 -25.235996 2.7548883 -5.7424517 -6.898375 0.28897035 -19.68373 -11.749463 12.562084 0.6617728 23.80982 -11.957814 -14.987491 0.0122013325 -11.761942 -6.925965 9.837516 23.4028 14.497143 -4.142188 26.432959 -1.6285794 11.62035 -1.560813 -16.963472 -5.508727 -7.657179 -21.346264 5.013841 1.3885963 3.579671 -3.7398818 7.341774 19.199778 7.2089696 16.081602 9.135667 10.921849 -15.283891 -0.530384 -1.181762 -2.5143607 -10.117627 -0.16993469 -21.041021 1.8657697 25.601873 7.86708 4.13727 3.3525078 -3.9603922 12.731138 -13.295595 3.6890922 -1.0354997 -12.047047 9.173035 -2.5189695 6.692333 -10.400489 15.727164 7.4157887 7.3686786 -10.425858 -0.023121532 2.1547592 17.038475 2.8872926 -0.9050579 5.398055 5.4570704 25.509174 -14.920325 2.2847178 8.723086 17.007727 -5.4061384 -5.434262 -0.3810045 6.5881424 -0.020068422 10.526299 11.321538 11.097528 6.9197373 -9.553825 -2.0106518 -21.194628 9.335895 1.8415129 -3.7740183 10.426556 20.595146 -12.4321575 3.8766086 -23.437933 -6.4830112 3.5579498 8.530851 -11.412264 10.981983 13.44103 17.382277 28.915161 1.9750352 -4.221346 1.0573456 14.657181 -42.644596 22.202251 29.617807 -3.294639 22.438015 22.283752 -15.765091 -10.671612 8.614043 17.721197 -4.2808857 9.103973 3.4212174 27.894466 7.3697786 -10.395954 1.9160469 2.5437198 8.784847 23.541216 -32.487278 -5.672192 24.541855 -19.324062 0.07971842 3.8621259 -0.8377826 -22.50836 4.117477 -8.108689 7.95379 5.7248583 22.22083 33.44044 -5.9710646 -22.668074 11.551635 -9.9467125 -13.867024 19.858988 -0.44300961 9.002274 22.304966 -11.0784855 15.2522545 10.435658 20.297146 -1.0471755 6.3272057 -2.9435434 1.0305018 31.626167 8.325724 -17.741411 -18.638617 1.9144934 5.8085847 -10.523542 -3.376018 15.346722 7.315403 -8.220836 1.119096 8.448145 14.64548 6.866838 28.659409 -0.35039273 -4.124697 2.7105076 5.384159 8.505863 11.808558 9.031032 5.5219684 -10.123302 0.019522421 6.496646 3.5542336 8.863554 -8.927521 1.6398487 -4.978447 5.2992334 1.5010214 -10.747317 0.8187196 10.444579 -18.640055 0.99385583 -3.0427012 -3.581208 -6.023592 20.26676 -7.116191 -8.125719 17.357283 -13.206406 8.064619 -35.38316 4.7434177 -14.93162 -1.9246615 -8.58076 11.029339 10.038623 7.240301 -6.458339 -13.600711 6.69161 1.555683 25.00848 -4.8651834 -15.289036 -6.8891478 -3.230141 -1.8245282 6.567718 -7.455481 4.7003307 7.583494 -0.76791906 -0.4926752 -6.311024 21.204378 13.316717 3.3956127 0.022298813 1.9075965 6.6100445 -7.3311133 16.01059 -11.970472 -15.094265 -10.875987 9.443896 -11.151884 -4.531115 -11.0691395 14.155211 1.6865277 7.093972 -10.14086 16.540037 -7.1107955 -11.150813 -4.31165 5.057874 4.074019 3.2512631 27.312548 -4.4049525 -6.284809 15.7361965 -9.299635 -9.192791 3.6764636 -10.296933 0.42520374 16.920246 12.456388 6.090512 -10.284691 12.554813 11.675935 15.650998 6.3379188 12.801016 -4.5399704 12.578355 -9.529434 3.104437 5.3473387 5.0833616 8.766081	1-[(9Z)-hexadecenoyl]-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-hexadecenoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid and an arachidonic acid.
7175	0.5566347 3.6644194 -0.73821664 -2.6614032 0.99846256 -4.3831344 -3.5167103 2.391176 -2.6668894 1.8269513 3.767168 -3.4354277 1.5211917 2.291294 1.6430068 -1.1647588 1.8549489 1.396895 -5.4946976 1.4785604 -2.1955755 -2.0896943 0.9478373 -4.6964607 0.47941417 -1.1470877 -0.646468 4.448556 -2.330821 -3.1060846 -0.31297052 -2.0522838 0.8176608 2.178089 0.64523935 2.2578266 1.0028324 2.724739 -0.044721812 1.01998 -1.7519621 1.4389896 0.93376565 -3.3685699 -1.5361888 -1.584817 3.0130823 -0.3846307 -0.41135564 3.3155165 4.416468 0.64482045 1.4898452 2.018495 -0.30042994 -1.1413394 -1.8022139 -3.409976 -1.5406016 0.18391399 -1.1334397 -1.8136747 0.029070193 1.9929545 0.18844096 1.3721654 0.14281604 -1.4303875 0.21415305 2.2865214 0.413422 0.6850396 -1.4441397 1.8533505 -1.507524 -1.111044 -3.8367665 3.7809737 2.6925018 3.021436 -0.053359777 -2.399464 0.15195924 0.45021558 -0.57813495 -1.4238843 0.5264821 -0.072871685 5.6663604 -1.6123457 0.042320468 -2.0243807 -0.1217179 1.3394434 0.7024392 0.08335516 1.2737747 -0.8691349 -2.046925 0.009008415 -0.5498493 -1.2912626 -3.0140815 -1.6490242 0.7020013 0.99573654 0.019592676 -3.356669 0.24879335 2.138497 -1.8062532 -2.0455887 -3.0504868 -0.619393 3.568646 -1.2725214 2.3499 1.3387156 0.8454904 2.9590697 1.3599308 -0.5664603 -2.7858853 -1.7259556 3.6670678 -4.416819 3.1983998 4.031191 0.84218657 2.2371235 3.5792458 0.07277538 -4.5226626 2.039521 3.4413545 2.8485892 -1.3250936 -1.0858475 3.0396776 3.1276615 -1.5996939 0.09443157 -1.3031955 1.5360333 5.7353673 -5.194746 -1.1011252 2.3513348 -3.7828693 1.8910847 4.2717805 -1.3338889 -5.419493 1.4824153 -1.5931507 1.0682288 3.0077686 1.4281795 2.6543565 -3.7867093 -2.7712905 -0.78033584 -1.8653622 -2.2603278 3.7292848 -1.6699653 6.458149 3.126832 -3.8965425 -0.9121884 1.8549824 2.3465285 2.7365503 0.66901165 0.72474885 -1.3941419 4.196055 1.6354764 -3.9271863 -1.6015162 3.329313 -0.3584056 -4.405777 -0.46151316 2.3943865 0.57237214 -3.3198416 1.2880918 -0.8759852 1.5382488 3.4514487 0.94499177 -0.015548751 -0.1710793 -2.8388572 -1.315342 3.2383306 1.0125184 -0.082906984 -0.12579468 -1.6149447 -4.9559855 0.78790355 2.8238544 0.26578864 0.063172996 0.73564744 0.09041779 2.8277738 2.7455232 -1.6895692 1.88628 1.6609371 -1.5526955 1.930067 1.7187912 -2.1064181 0.27000237 1.5461818 -1.3927116 0.90152335 -2.1294537 -4.60314 -0.046723604 -5.4879403 0.6693358 1.558033 -0.25593346 -0.11160061 -1.2800791 2.1097941 4.5281453 -0.034202397 -2.1554766 -1.2887576 1.2578051 0.6594954 0.4058782 -0.73405737 -0.99031526 0.6312203 -0.7861154 -0.27267173 0.34311074 -0.13163206 -1.9245919 2.2340677 0.43310714 -2.204108 2.0010006 2.0114486 3.027063 1.1192453 -0.65982825 -1.8011929 -0.47001994 1.730488 -2.3073158 -0.32315508 -3.2510507 0.123068884 -1.7109259 -3.2310863 -0.46022895 -1.4661069 -0.67904145 -1.2667859 0.06886874 1.0366554 1.2144982 0.6860937 -1.7566056 1.267535 4.215819 4.665553 -0.92848927 0.525875 1.1193553 0.8808396 0.6653105 -3.581124 -3.6169865 -2.1218054 2.8201957 2.650081 -0.96597564 3.0950766 -1.7899965 2.7505207 0.42000943 2.223902 1.6795453 4.385645 -1.5530053 1.7687407 -3.391323 1.4382725 -1.024148 1.2616546 3.275824	Propylparaben is the benzoate ester that is the propyl ester of 4-hydroxybenzoic acid. Preservative typically found in many water-based cosmetics, such as creams, lotions, shampoos and bath products. Also used as a food additive. It has a role as an antifungal agent and an antimicrobial agent. It is a benzoate ester, a member of phenols and a paraben. It derives from a propan-1-ol and a 4-hydroxybenzoic acid.
70678879	-0.6681567 6.5526705 1.7716044 -0.3245315 -0.32189804 -14.390912 0.11086778 -0.43754 5.913605 4.4416738 1.5042672 -3.923597 -7.7881675 6.4713597 3.5224657 0.13094267 4.4621654 -4.4631987 -16.445602 8.409163 -6.084881 -10.560725 -8.439525 -2.7232213 -7.448804 4.229619 2.3046691 5.428314 2.4762034 -3.26413 1.4644781 -1.7658868 1.5775023 7.6197734 15.713138 -0.6599853 -2.9054306 6.3698335 0.7591831 -1.057018 -8.348596 -1.030488 -1.0680258 1.5355989 -2.220909 0.83072793 0.26189506 3.7538018 -1.5069126 14.900798 7.1047 -3.6018245 8.422486 -0.5877563 10.656969 0.34482235 -5.090407 6.3457966 -3.7734146 -0.2888077 3.5661342 -4.6765056 -0.4779336 5.886572 -5.6785345 -0.3995226 1.8831817 4.2497153 -0.24618801 -7.228133 0.40258098 3.929944 -6.695583 2.1629257 0.4316763 -4.5449133 -12.916048 8.7986 0.25934514 3.3517363 -7.603091 -6.3284063 -1.9936789 4.0955977 2.7990057 -3.8331428 6.5446596 -0.46350378 5.148239 -2.0069897 0.9931396 0.3275116 -0.9605671 1.4830945 -3.7218637 -2.700358 3.9869986 1.5632309 0.24499789 -5.471737 7.028392 -1.4898672 -10.234842 -0.91874176 9.869589 2.5506017 -1.1726639 -0.0059790313 0.8124922 1.9805274 -6.503749 2.8636987 3.5263696 0.12379849 12.014575 -8.076654 -1.8882183 4.014986 9.300098 4.7436643 7.862939 2.0121946 -8.784971 -2.7403014 4.4980717 -14.41195 12.475459 5.2518015 -10.719297 3.9170558 0.4364622 3.6965013 -8.53406 9.612676 14.751938 2.6612258 6.0010386 -4.219341 9.129705 9.703143 -3.7321599 -0.29771724 3.8350534 3.5921788 13.574115 -1.8421648 -4.496964 11.133787 -8.838509 1.0814862 6.623331 4.5483546 -7.587197 0.20185073 0.8902898 3.3541906 14.00284 5.2240453 11.252629 -3.3824086 -13.01463 2.6031387 -4.2170863 0.5450035 3.0862346 -3.041733 17.885973 5.3271523 -9.107079 -1.0055704 4.2941008 8.510333 4.5830517 -2.280443 -1.0124943 1.051011 6.4269266 7.3093047 -0.36907673 -0.52400494 -7.6918855 2.0886006 -7.0094104 -0.66665226 0.3793443 -5.0502005 2.1993892 -7.657866 3.7108426 -0.20215538 4.228409 5.568151 1.6704584 4.246526 -1.5092025 6.3084564 1.743197 0.37685183 2.441031 3.4344192 1.0509299 -0.21916437 4.6736884 8.063305 4.961741 0.5248729 -1.0641907 0.9734582 0.93236756 6.1357055 1.9877257 -1.0380566 -5.0977025 -3.3590035 -3.5982888 4.170488 0.53117937 -0.11571352 2.0177593 -5.7143106 -1.2211703 -1.5922956 1.1270787 6.2697825 -1.5752878 -8.178266 -8.81426 0.22045076 1.2515744 4.0853553 0.42027497 0.69731426 2.5471776 4.055659 -0.6839979 -0.10961546 7.1887197 -1.0030102 -7.4283824 -3.6168969 -3.303617 -2.8117635 -1.9554908 -1.1656687 4.837014 0.91556925 -2.736936 -3.4030185 -3.2883456 -2.2537355 2.8211055 1.3591751 -4.069539 6.921032 6.85908 6.578591 0.2901789 -13.497091 -2.2407877 5.1542063 -5.1729317 -2.3020263 1.1548758 -2.5992591 0.5851444 -1.6598405 6.3134418 3.1093407 7.7376065 0.8772679 -0.94110525 -0.13551489 -0.6973477 -0.75528634 9.838928 7.9064484 0.54768187 -4.9825525 4.049021 2.9173224 0.08768259 -2.9850686 0.03517813 0.64071536 6.7324605 -7.4699583 -5.9429955 -3.5156677 8.126954 3.9268825 0.46350107 -5.735918 12.173182 -1.2300303 0.55476147 -10.587032 -1.1579012 -4.826182 5.872002 1.8316579	2'-deamino-2'-hydroxy-6'-dehydroparomamine(2+) is an organic cation obtained by protonation of the two amino groups of 2'-deamino-2'-hydroxy-6'-dehydroparomamine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate base of a 2'-deamino-2'-hydroxy-6'-dehydroparomamine.
5283575	3.9172509 6.91149 4.2709723 -14.84602 4.5068073 -9.063286 -4.6861024 11.067817 -10.953269 5.6023374 10.045441 -16.601347 1.0787637 -7.257805 -4.167032 -7.569439 -4.661686 9.267363 -16.214321 -1.5921586 -11.66808 -7.811798 0.053307742 -24.82904 -3.4571056 15.441923 1.7811791 13.086878 -10.570948 -10.193516 3.097437 -9.920463 -1.721557 10.948628 11.528773 11.183071 -10.927064 26.359238 -5.03741 14.249899 -4.93963 -18.267908 -0.96177316 -3.517854 -18.175434 -0.8974544 -5.749326 7.433019 -1.3733159 13.927198 12.61097 7.2610836 10.764087 10.263309 9.282787 -13.490334 4.8992996 -1.5872403 1.3095617 -5.7322364 -3.8242333 -20.458944 4.5098476 23.12085 11.6540985 1.1449248 -1.3664416 -2.5295515 4.0962205 -2.9783323 -1.8581059 -3.9809265 -7.9395657 11.172844 -4.6801443 0.57095927 -0.937636 9.941457 1.5812066 2.0468302 -14.149261 -4.1717634 1.0434916 13.348731 5.0584707 -1.4700241 7.843188 6.298002 22.987074 -9.774457 5.2799864 12.116872 9.246674 -2.0038426 3.0580676 -0.8070661 1.8546036 0.6007215 9.169511 15.282506 10.09119 9.853209 -9.391962 -1.5356165 -15.183203 8.828919 2.4006886 5.5668364 6.459719 16.9325 -9.489189 10.54389 -14.157988 -3.330686 3.6782103 -3.5993261 -3.034267 7.963056 11.283302 18.176126 20.794111 8.606168 -14.999786 -1.0684752 6.731638 -25.090044 12.581381 20.05048 2.8285122 10.595787 21.368435 -11.785057 -7.2304587 8.94755 12.453768 -5.538086 8.111621 5.114029 25.677984 -3.0662482 -13.235959 2.139753 2.297516 9.916616 21.072393 -27.592691 -9.693045 20.288692 -15.168842 3.1260674 6.5373225 -0.2088797 -11.933843 6.336184 -10.591805 6.44996 11.570265 19.130272 27.061924 -0.9454303 -17.828392 3.041712 -11.682457 -14.308595 14.269535 3.0844738 11.841734 16.150215 -8.2006 14.238844 7.2253575 17.02975 -2.7699804 0.7044047 -5.4680724 -1.6483296 26.227262 11.688919 -25.199528 -26.718338 2.1550703 2.2969925 -8.867721 4.4126606 14.112632 8.765252 -2.636505 1.0191817 10.848662 17.886177 4.9218106 23.081947 -7.0654516 -1.3633802 -1.2924609 2.7561674 0.6434346 13.6697855 10.002185 2.470917 -12.177739 -2.190157 6.872916 7.0021358 3.4201875 -15.648553 0.98315763 1.3583219 -0.29085356 1.3771062 -6.947733 -2.2036657 9.975639 -16.501513 -0.1758017 -0.20501816 -14.903135 -2.8010235 15.733431 -7.566068 -6.3430424 10.753511 -8.926379 9.012291 -33.2847 3.8402925 -9.447135 0.8412867 -13.512291 15.179827 -1.1826484 2.6424456 -11.902664 -7.9228067 1.7838497 0.421192 20.135168 2.3513448 -8.228427 3.4561634 -1.2720623 -7.067719 6.8566 -4.8529034 8.182204 7.097437 4.8600345 -6.0578117 -7.926297 14.222636 11.447748 -1.6075243 -2.0393493 4.9105577 2.5022664 -6.957666 11.091401 -14.075514 -13.047947 -7.7670326 2.9487307 -11.04252 -0.9498719 -7.7009673 10.684465 -0.5322413 1.2464532 -12.236271 15.473721 -6.4976907 -9.624586 -7.7100406 1.3741676 4.0089307 2.3513632 20.24056 -8.694242 -8.357002 13.516278 -7.6334977 -9.956121 -2.026028 -4.8306084 -4.3267593 17.60332 7.2922053 2.502735 0.080990195 12.790179 10.391598 16.367329 4.226483 12.139777 -0.9640157 6.022678 -15.437895 10.19715 -0.8556371 8.846973 10.184471	N-docosanoylsphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as docosanoyl (behenoyl). It has a role as a mouse metabolite. It derives from a docosanoic acid.
71306328	1.0216758 8.585848 -4.231768 -1.2002215 -4.749344 -8.809349 -5.375059 1.5766195 3.091835 7.09894 3.2699838 -5.592162 -2.086009 10.724385 1.7120098 -1.196118 8.225026 -1.9280777 -14.951022 4.693894 -4.777371 -11.385213 -5.875376 -0.40088987 -5.9304137 -1.0762781 1.0578619 10.638482 0.19495465 -5.729253 1.6789904 -5.0000954 -1.7521541 6.895169 10.567903 0.4914881 -1.3128905 5.831955 -3.3806949 -1.0670389 -3.0845578 3.4849396 5.111158 -4.885204 -4.758822 -6.999209 0.90780103 0.085389964 0.84241 7.572603 8.16738 -2.8374157 7.3059683 1.4156433 4.0914807 3.1634736 -2.5811865 1.537973 -2.6631985 -1.2155704 5.1347594 -4.977976 -2.2263439 10.107869 -3.8294053 0.24555343 6.107477 7.6116853 1.8506982 -2.5883548 -2.2373943 3.5828302 -7.7902627 1.0126705 2.595736 -3.0411801 -7.04366 9.1929865 4.5534782 7.9777637 -4.8502703 -1.2385865 1.1778417 6.5165987 1.7058377 -6.006815 4.052469 -3.1927242 10.495833 -5.195761 -0.4399394 1.1484408 -1.101326 1.3853656 -4.5083084 2.5964212 2.8579712 2.4093344 -2.4735868 -3.9110992 2.133628 -5.976203 -8.917956 -0.88303256 6.4703274 2.664585 -1.7903007 -4.8181486 -2.6521275 3.6007333 -5.4684644 -1.1158782 -0.28066584 -1.2207164 6.4464903 -3.1740887 -0.15591177 0.1423778 6.385114 5.137474 2.7992272 0.6503502 -5.1788487 -2.5553882 5.2012277 -11.081558 10.705907 3.9543724 -4.153515 6.2912135 5.4506087 1.22345 -9.138596 4.4843426 12.215392 2.1478708 2.8553488 2.6778116 6.7608347 8.972716 -2.2182999 -2.8353405 -3.3167975 3.329099 8.076666 -4.5703845 -4.42109 5.508159 -8.184752 -1.7816634 2.4449286 -1.9522439 -13.183268 3.88457 1.1344626 -1.9142416 8.04352 5.0193043 5.549653 -5.613511 -7.12057 3.035704 -3.8224976 -4.2950225 -1.0659618 -1.7304428 13.7985935 5.908983 -9.912102 -3.8561122 0.19465384 8.243443 3.145409 0.71350473 -1.7342892 -3.4208162 3.5764623 6.372467 -1.6058185 1.4658715 -0.9844054 1.8620868 -7.596072 -1.9547787 3.0618403 -2.9472818 -8.031511 2.9517102 4.394402 2.206362 6.4131994 5.787703 0.7825768 -0.8513478 0.982844 -0.053448617 7.301884 1.0075146 1.9674219 4.799784 0.04946445 -5.2918086 2.3943906 8.719192 2.274201 1.7254806 3.7518053 -3.7888196 5.3941917 4.3489785 2.5702076 0.69760966 -1.6814535 -6.080691 -1.0769641 2.0169363 -0.7657436 -0.66672575 1.8587239 -2.5485976 0.45466954 -4.8732862 -2.170759 3.1941826 -6.3706303 -4.547078 -3.4922197 0.11363354 0.16377878 2.0681887 4.96577 3.6762824 4.0380573 -2.301524 0.62566936 1.2801629 5.898812 -1.2154852 -4.5865164 -7.423313 -4.328703 -1.8388577 -4.314289 -0.15741044 0.86305225 -2.8997567 -0.28434137 -0.2884228 -4.7691426 -6.756174 5.845108 4.0400414 -4.327018 3.4461277 2.337371 3.5844328 5.2684236 -4.7478027 -0.7670033 1.9311945 -4.2249746 -2.1139116 -3.5920372 -1.6925719 -4.6927295 -1.0725923 2.3914201 -1.7119061 3.0443633 0.18722965 1.0314324 -3.24532 -2.1116138 4.725665 6.6035995 -0.14213389 1.8434024 2.411901 1.1992663 -3.223918 -11.035677 -2.9579701 -2.1679611 6.238667 3.5600638 -4.849475 -7.4546933 -1.2379577 6.659754 2.8250053 1.169632 -2.3323252 13.364123 -1.14313 -1.754539 -11.83885 3.9839103 -4.166006 0.04338117 6.6139574	Neurolenin D is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.
23584823	-4.6689568 8.189829 -9.500298 0.62832457 -2.3453157 -12.305661 -7.871071 3.4718728 -0.4128384 6.4680185 1.1941043 -10.482922 -0.9598009 21.23483 3.6675217 -0.94407654 10.507666 3.5750167 -20.547638 8.774578 -11.433223 -11.0745 -6.5965023 -9.3741255 -4.323365 2.2714882 -1.8566787 16.500835 -4.666649 -7.8012633 -1.2068281 -5.1700974 6.581076 8.917921 10.216064 4.1956677 0.47120836 1.1369431 -8.089428 -2.0067198 -1.2963756 4.8214397 3.3439612 -8.103729 -4.344554 -9.2567215 10.219632 0.38065287 4.7216845 10.471794 8.701344 -5.770122 9.238443 4.794574 -1.0545785 0.19968504 -6.52205 -4.8067646 -7.7336464 0.8112092 -1.6729985 1.8612468 -2.8376095 8.70594 -3.7283196 -1.3830388 2.8812635 10.681453 0.57462627 0.32459807 -1.079181 5.944918 -7.7890286 -3.7235298 2.673622 -9.123621 -11.767207 17.496618 14.4094515 13.439063 1.5769533 -6.917054 5.697961 7.6667523 -1.3365182 -3.2234378 9.014793 -6.6833277 18.124063 -11.245586 -1.8926624 -6.7031164 0.44962326 1.2820029 -5.831435 9.489833 -1.4080132 4.012035 -5.356459 -2.6768227 -2.3278513 -12.982841 -16.653688 -2.4929497 16.527647 4.271891 1.555198 -9.292394 -2.3256667 9.802297 -8.624918 -7.669773 -8.732872 -6.599285 18.223566 -10.718451 7.843131 -0.04538864 9.511013 13.09457 5.1575265 -0.45091182 -14.802561 -5.2474713 18.561834 -19.272713 19.873226 7.1375136 -3.046831 13.416405 12.683152 -3.2162893 -18.362186 8.773659 23.291615 7.518818 4.9197984 -2.2326887 8.224049 17.962732 -5.6722636 -4.3044753 -1.7359705 11.116802 18.25712 -4.6860065 -4.2008457 10.555165 -16.23045 1.543027 10.530946 -5.4863787 -31.62607 2.988744 -2.800078 -6.2170806 17.65266 2.7859106 5.329035 -16.059078 -7.873569 4.140432 -16.292803 -6.426409 4.8668427 -6.5789323 21.476921 11.830015 -9.488619 -10.364437 -1.3549684 8.501606 12.685528 -3.83233 0.9640612 -10.33106 5.5921583 10.905968 -6.015697 7.027315 6.535269 -0.19664827 -10.705032 -7.5071034 9.521223 -11.376152 -8.254908 8.331793 3.7946548 -0.1659874 13.77938 3.6202078 2.237618 -1.7291414 -7.6674476 2.8560202 5.502244 -2.6747124 -1.5974922 2.9796252 3.8791203 -18.117868 8.645529 11.1321535 3.4629047 5.470826 0.68758285 -8.340267 5.9151206 4.751465 3.6762145 9.45309 4.2638855 -1.0701989 7.640004 6.576425 1.785767 2.1909077 -6.818818 -6.5901103 6.8757634 -20.921873 -8.401818 -2.5256448 -15.651539 -8.426933 3.758602 -7.9015207 0.6007405 -6.957175 4.774177 9.246476 9.569473 -1.6558754 -3.7109253 -2.6730118 3.5990095 1.2363224 0.49850172 -4.64568 0.9319028 -13.204319 -9.606041 1.3674846 0.17383112 -5.91805 5.507141 1.2446039 -3.2179236 -1.5643635 12.127393 12.262171 0.056613803 4.4127603 -6.3388963 4.7595115 11.705406 -15.03558 0.036197215 -6.524794 -6.9886475 -4.9627542 -16.777445 0.51225567 -17.870277 -1.0028586 -0.4067666 0.6337154 6.473989 8.224686 4.777179 -8.576988 -1.7825466 14.789294 14.960552 -9.53095 5.380357 6.7033515 -3.3128052 -7.613682 -22.365114 -11.514646 -10.836202 12.006662 8.736841 -13.686704 -3.5847385 -0.681345 18.418224 2.7153873 -2.7633228 -5.210906 21.55034 -5.803134 -0.06347224 -12.942265 7.006454 -3.6964583 -0.14966917 7.9818697	Jaspamide E is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.
44232355	-1.5914549 5.847896 -0.7277363 -8.488872 -1.767807 -10.705637 -1.93294 3.1435006 -5.972616 0.65441656 5.061018 -8.534446 0.6632381 -0.44883314 -0.6364597 -4.3680897 -0.6407312 -1.1253722 -9.668866 5.90769 -9.272544 -5.340492 -1.7883192 -7.699294 -3.2390137 0.4826053 3.19663 4.8398476 -3.7407134 -7.5674963 -0.23857127 -3.9765053 1.0502762 6.218889 2.3947208 6.337963 0.27228454 3.9559667 0.15216729 9.083716 -3.877292 1.7637137 -0.87734985 -2.3193104 -9.82609 -1.6656737 3.305191 1.2350479 -3.1974435 6.4697223 7.8357153 3.7660768 0.00058689807 4.866387 3.1224964 -0.37258422 3.56577 -0.11433315 -2.0481584 -2.3915896 -0.74545556 -4.560005 6.651397 5.616175 -6.538041 5.680182 4.5835786 3.1683257 -0.3515008 1.6957632 -0.01841569 7.859094 -8.023563 -0.4617387 -3.9340498 -0.98480904 -5.1523085 1.2751081 1.5122892 9.1570015 -6.0281644 -4.469784 -1.9566369 5.792309 3.721535 -4.9742613 0.49645725 3.1952949 7.1028404 0.17595649 -1.5524403 -3.05625 -1.9277612 5.1705513 -0.98374987 3.201138 0.1278825 0.042373363 -7.9013863 1.0825089 1.6153712 0.28587127 -4.433116 -5.367547 1.0823318 -3.5610278 -3.5909975 -1.1952667 -1.2012191 4.5321946 -4.912771 -7.506214 -7.9598036 0.3286015 2.3808813 -3.165915 4.7802577 6.3507013 2.055183 6.2413087 1.4040308 -0.91515666 -6.2165565 -1.1090826 6.5849743 -7.6908474 9.712372 11.154907 -0.31568527 0.0939152 11.163448 1.6205041 -8.24228 5.6561823 6.926617 -0.8261026 -4.505032 -2.8354816 11.038163 -0.12996006 -2.5451875 -2.21533 0.7924878 6.3878694 12.023554 -11.910282 -2.100105 3.612623 -6.330132 0.60938877 5.425169 -4.478824 -9.4100065 3.6295974 -0.77599055 0.077328585 6.4788437 3.0211535 6.0213113 -5.971073 -7.616033 -0.071563914 -3.33088 -6.9620814 2.309887 -7.0691786 14.329277 4.047289 -4.0310183 -0.9027867 -3.02247 4.6396575 4.8582478 1.6801677 0.07669704 -4.814039 12.83435 7.731864 -11.929453 -11.891307 8.950058 -2.4617493 -6.8875675 3.3900108 7.1703167 4.2074947 -6.02489 2.7157042 2.9025602 5.1363373 9.906407 4.9298606 3.1352386 -7.1046953 -3.1910968 -0.5052162 4.687114 3.4592817 1.6672016 -2.767684 -4.9465437 -5.732204 1.7419958 4.982317 -1.0730022 -1.2887439 6.162491 1.8244922 7.0895424 4.755038 2.5538785 2.783226 0.9831176 0.74462706 4.5278687 3.5613952 -8.219642 0.8693934 4.11072 -0.44461817 0.22260484 -0.1745843 -6.336642 2.0336037 -10.920713 1.6883831 -0.33247578 2.4643285 -6.589211 3.874353 1.544429 7.148985 -5.9099083 -3.800126 2.2043524 2.0806506 2.122215 -0.24380413 -1.1131873 0.112749204 2.2235262 0.16775405 -0.9825334 -0.5851966 1.5454116 -5.265096 -0.82512116 -1.4202973 -6.8373103 1.9081131 7.056065 5.608938 -0.53706205 2.570604 -5.079966 0.6292156 8.218446 -3.402095 2.7314079 -1.6081254 0.20047086 -6.161666 -3.5621722 1.8651435 -1.2683958 0.8880698 2.7348106 3.2789783 5.357706 -2.1269283 -1.2257932 -0.73758876 2.8782415 7.024624 10.2290535 -4.0336037 -0.16333976 2.8901215 -3.598927 -2.006404 -7.8700275 -1.9572445 -1.7014532 6.3640094 7.411519 -1.0434693 3.10307 1.554415 4.83985 -2.768446 10.741493 -1.6503334 6.71677 -6.222843 -2.3640175 -7.8957715 0.008633733 0.1460781 4.111492 4.085061	Phe-Val-Asp is a tripeptide composed of L-phenylalanine, L-valine, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-valine and a L-aspartic acid.
46878365	15.007095 21.532734 4.1080985 -56.200874 -1.9221001 -56.173805 -15.997037 28.03867 -22.611683 18.57564 20.627865 -70.12855 3.857556 13.940089 -5.391365 -30.026747 -16.097921 0.57953876 -77.09777 11.934655 -57.45572 -34.829525 -16.143597 -68.020226 -41.31304 21.051 12.129924 73.73341 -35.18424 -34.36956 14.076736 -35.538303 -27.175182 37.949776 60.25564 23.729925 -26.969715 54.88298 -27.868324 33.963028 -9.245096 -41.084908 -11.7099285 -17.401075 -63.83688 -15.279651 -9.800819 25.110472 4.5880437 64.83381 45.476627 10.4957 27.459654 31.170547 31.67213 -28.9254 14.934905 8.13987 -4.013943 -24.625698 -10.341637 -76.46155 22.50241 85.98203 9.835109 14.044884 23.014599 9.44423 15.781048 -14.045384 -9.395907 8.403274 -48.200172 23.151281 -17.652105 -5.789542 -31.259647 50.969593 15.553215 36.512947 -47.584343 12.13339 -4.574307 45.571712 20.32017 -24.081636 27.055038 12.411591 92.32813 -25.661022 0.060773 20.081852 14.089152 -7.3729157 1.2438323 21.972826 8.0320215 15.877614 4.022649 40.538155 27.069527 21.039406 -33.050274 -8.188028 -28.820114 19.336662 -10.439232 13.993668 -2.2703125 47.63234 -30.220217 4.7478924 -47.45166 -2.6114697 13.07205 -6.2723446 -5.9940915 35.68452 37.605705 61.607037 58.739033 26.175104 -46.31005 6.882207 13.786032 -87.523285 68.59434 69.57925 -5.1938105 15.181869 78.86511 -33.371807 -46.21157 41.84872 42.575558 -12.458474 11.19235 16.10841 81.19374 -2.985403 -49.62236 2.1304193 -14.764141 21.90963 63.545742 -96.50845 -26.748867 52.79228 -47.779114 2.9734373 4.1502967 -9.816299 -62.660446 42.21932 -6.6725736 -0.75938404 34.54462 65.09682 78.36959 -6.096974 -55.3841 15.690419 -32.471066 -55.758316 22.329016 1.783616 62.604023 52.116367 -31.883732 19.407099 14.777931 75.783104 -7.9170375 14.648247 -31.964678 -20.378353 80.40289 55.72163 -83.02627 -97.895836 10.107684 15.438665 -30.203274 13.425118 46.896297 23.647139 -15.296052 15.183178 35.46628 65.84742 20.266367 81.749596 -15.206549 -17.36592 9.594346 -3.8339233 9.832284 30.782917 25.63979 17.483007 -22.786377 -2.6448557 26.412083 45.361736 7.559058 -35.090374 10.4505825 -3.8732698 20.086142 14.209323 -7.006314 -25.77058 1.963067 -36.422573 -20.522333 15.675285 -25.75549 -8.17875 43.44302 -17.967714 -23.250002 15.589618 -31.421494 29.24228 -103.235176 2.9465737 -42.974907 19.108227 -26.458836 57.30734 11.784882 19.569824 -22.3878 -28.037968 35.997803 2.241697 65.5576 -1.1892459 -36.21407 -10.055921 -23.193747 9.460459 30.180256 -22.49288 33.481262 23.502344 -3.1288524 -29.841917 -33.49493 16.506378 28.00449 6.144735 -3.3565784 17.70007 -2.3398478 -12.806347 18.733076 -32.219013 -28.138474 6.892206 7.9849725 -25.13481 -5.383083 -17.961748 39.019676 14.18961 15.554738 -14.398308 43.72427 -12.138083 -9.104573 -41.509804 -5.925349 9.045161 39.704628 39.465687 -6.61861 -8.818436 35.5957 -21.951452 -43.155018 4.3416376 -17.721062 15.429578 63.491497 10.03722 -12.517768 -7.088436 42.457718 27.137108 55.860264 20.435646 50.36061 -33.394432 -5.417132 -69.90431 13.252947 2.2099729 20.108383 29.79476	Sulfolipid I is the principal sulfolipid class of virulent human Mycobacterium tuberculosis strain H(37)Rv. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose. It is a conjugate acid of a sulfolipid-1(1-).
134716620	3.3774261 11.970794 2.3764327 -3.6473706 2.4346113 -18.238829 -1.9844651 9.221197 5.002633 6.445367 8.882489 -10.459715 -4.344895 5.053451 -0.70617074 -6.763802 -0.06726447 -0.5806601 -17.618948 7.9630585 -11.716683 -12.059939 -12.039547 -6.5728765 -7.8111267 4.593647 0.36447912 6.3940105 -3.1322052 -10.368993 -1.8115237 -4.2088904 2.1638784 7.9843025 12.20506 2.559474 0.9833865 7.5863457 1.3980035 2.3480268 -7.892083 1.1519445 -1.8644688 -2.6716795 -10.134477 2.4040952 3.4788134 1.7604741 -4.3514404 5.646592 14.467796 -2.0311105 7.215795 5.103941 10.406155 -3.159013 -0.71907115 -3.070815 -7.4987426 -3.4340699 4.2740707 -5.193253 4.805258 4.733204 -4.9600525 2.5736067 4.2851357 2.510815 3.698484 -2.066928 2.6843097 5.4718738 -11.887907 2.9742475 -3.8859208 -0.6604947 -12.040775 5.8694177 1.3645144 5.409739 -5.5464687 -10.636988 -2.1501787 2.060952 0.6350513 -2.718921 8.858086 8.26614 6.270645 -2.267359 -2.2574792 -1.2964737 1.4557618 2.15392 -7.283764 1.022891 8.80681 -2.0258296 0.15074877 -1.0053315 5.263322 3.7944164 -11.212155 -2.5353649 0.9553794 -2.3649545 2.779088 -3.4046857 2.649458 10.284011 -9.37318 -3.5819235 -4.630331 -0.08249226 13.902459 -1.2729887 0.3766482 -1.4378282 10.179732 6.2426844 12.1596 -3.041867 -16.49479 -2.1818278 5.985271 -12.613802 17.528772 12.735966 -1.9634832 9.93156 6.732854 2.6954925 -11.255918 10.002668 16.451048 1.6435456 7.7656775 -0.5044459 15.288103 7.313534 0.7871326 -2.4352717 3.1595967 8.760681 18.688822 -8.049631 -1.4832231 16.734367 -10.21923 2.4259155 9.787038 2.2887187 -16.222488 -2.6062648 -0.22376028 5.2021546 14.319638 10.376072 11.766798 -5.4921656 -10.086666 0.80848783 -12.352338 -6.317582 4.9728384 -11.158931 20.621754 5.814138 -11.402318 0.4872902 5.4025874 5.8408933 7.762967 -4.634436 0.66179824 -4.0444746 14.527632 5.552352 2.9379604 -3.2125757 -0.11261177 1.5730249 -6.8277564 -2.0483804 5.2182717 -2.0945926 -1.0698057 -2.691624 3.322587 -0.84332204 11.392671 8.414266 1.8507247 -0.7149718 -8.180312 4.981214 2.250988 -1.0029359 -2.7048995 -1.2993752 -8.173177 -6.0766687 5.810442 11.4369755 4.7878356 2.1415353 2.427949 -1.7621819 7.8249063 8.958606 0.4854707 0.62452567 -2.8024983 3.2938526 -1.6890657 5.188989 -3.199608 3.276552 6.912022 -2.384722 -1.7680458 -7.277556 -5.338791 3.7557616 -9.760352 -7.06369 -4.6729784 -2.9978395 -1.3751638 -0.31464395 0.020584255 7.6646976 -2.631166 -0.5153115 0.066400826 -0.590134 11.261655 -2.7871165 -2.5243 -2.7031784 4.785001 -3.7257347 -4.4192743 -4.029145 6.5853605 -3.2250626 0.8991717 -1.7812514 -2.6532774 0.50143814 7.971122 5.3102636 2.0872035 3.8792698 1.1604494 8.002687 2.035861 -13.319214 -2.4524643 -1.6235573 -0.9036874 -3.9678977 0.19579087 0.6580547 4.5516615 -2.4777393 2.8844006 2.8991313 6.5630326 -1.7105038 -1.0361695 5.2125955 8.229882 -0.36748797 15.187317 6.3351455 4.3538184 -7.90302 -0.8310518 2.633655 2.3426464 -7.2145967 -5.871388 -1.2835212 8.737387 -7.0271864 -0.8026549 -5.6712484 5.0841675 -1.3211322 9.337231 -1.6195884 11.266159 -6.170267 2.4610078 -9.894775 -4.1128078 1.9598954 5.4167457 5.625456	N(5)-(cytidine 5'-diphosphoramidyl)-L-glutamine(2-) is major microspecies at pH 7.3 It is an organophosphate oxoanion, an organic phosphoramidate anion and an alpha-amino-acid anion. It derives from a CDP(3-) and a L-glutamine zwitterion.
122391295	2.9692926 4.8764563 -1.6385152 -0.839888 -2.4443572 -5.477261 -7.8619347 -1.8106468 -0.35976917 4.0903144 7.1726236 -5.1077952 1.0629424 11.075829 5.6037846 1.7990886 7.084205 1.5879513 -5.9926467 5.266859 -3.1449857 -3.1534035 -2.9546723 -2.7139003 -0.9732621 0.10593116 -1.8671814 9.71293 -1.91164 -2.0852184 0.9659642 -1.3549962 1.9880749 4.1907105 2.6278145 0.270129 0.0029015169 3.4596171 -0.9864823 -3.3867176 -1.9277138 1.6152596 5.2756715 -5.544829 3.7941535 -5.0839157 4.5364017 -5.0124946 -0.42273378 3.0088694 6.1050224 -3.972959 3.9242651 1.948541 -1.2024584 4.03602 -3.002986 0.4960878 -2.5386062 -0.53448164 1.5708408 -2.4615955 -5.620599 5.5562057 0.64869887 -3.6341743 -0.07805378 1.1940597 -0.4672914 1.7395327 -0.045932814 0.3395888 -1.1057973 -0.23061715 2.128766 -3.8601546 -3.3177428 9.046561 6.958486 6.3725095 1.2293291 -2.8533392 -0.9044906 4.057817 1.1927917 -5.0848627 -0.3716169 -4.8831463 10.793272 -3.8325112 1.7560464 -3.1955283 -1.9663715 -0.16887371 0.41422886 4.6489577 -1.6136414 0.41288102 -4.506312 -1.1313452 -1.1324266 -8.074671 -6.9085717 -1.2942502 4.28932 3.281212 -1.8062475 -7.6901174 -0.98568565 3.6476402 -4.5743637 -1.5910015 0.33968103 0.788218 8.177799 -2.5930293 0.3090325 -1.2391111 3.433283 4.0348673 3.2141354 0.34346303 -3.886332 -0.75655615 8.898166 -8.259981 6.5208197 3.4672585 -2.5425553 4.7920427 2.0135589 1.0302876 -7.8361373 -0.53045464 8.388329 4.96432 1.8361764 0.9590758 1.7318449 6.281267 -4.3020625 -0.69072807 0.17148072 2.369218 3.0080888 -3.8265462 -3.6945384 0.25831193 -2.2725062 2.1663554 1.8037919 -2.4527888 -8.934372 1.0885153 -0.7610758 0.960299 3.5677986 0.4700374 0.8997998 -3.190317 -2.0597389 0.94364965 -4.219592 -2.4797966 1.744368 -3.0050185 6.4395423 3.0472507 -3.6626859 -3.1515682 -0.9957061 2.6395593 3.1212502 -1.3963555 1.7097986 -1.0654182 0.19476521 3.4979694 -3.882785 4.1716814 1.1436411 2.4238274 -7.1172953 -3.709779 4.6548615 -2.3898163 -5.9610133 3.9856021 -0.32002366 3.069493 4.611414 0.9893677 2.6079848 -1.5185329 -3.492686 0.54446816 6.208415 -2.267664 0.8544579 0.5512718 4.157749 -4.9765797 3.4632852 2.5655663 2.5004227 3.2785826 0.22563052 -1.6898124 1.9539578 4.0349646 -2.619411 4.1486506 0.04860598 -2.5382407 4.3520117 -0.46047702 -0.5813361 0.1324597 -1.1860124 -0.97220486 6.5063553 -7.932843 -2.6096673 -2.0004745 -3.1923795 -5.207047 3.828153 -2.8518472 2.3421204 -1.62275 3.3143623 6.0949893 5.036636 -3.0593648 0.13002357 2.5991206 -0.96183074 1.6283422 -1.2594507 -4.7192388 -0.7100508 -5.068785 -4.631894 1.1071253 -4.1633 -2.3681154 2.1207 2.5127192 -2.6784577 -1.5817856 1.4056127 4.8576 3.812027 0.46443173 -1.2947959 0.88265884 2.4575696 -4.1132584 2.0481324 -3.2994666 -3.0952768 -1.0853302 -5.45264 1.9857318 -7.8802567 -2.445273 -1.0068977 -1.7457446 1.9770437 3.0730295 2.2256246 -3.0883682 -2.710274 9.340519 7.5147705 -4.7322474 1.9870487 3.974496 -1.2496803 -4.0951705 -9.620695 -6.021341 -6.6266937 4.6444077 4.449956 -4.8758864 -0.6752595 0.3068264 5.329962 1.2146814 -0.28226143 1.458632 8.730557 -0.91103065 0.7300982 -4.2728596 2.4715168 -4.171987 1.1501244 4.762627	(4aR,10bS)-noroxomaritidine(1+) is an organic cation obtained by protonation of the tertiary amino group of (4aR,10bS)-noroxomaritidine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (4aR,10bS)-noroxomaritidine. It is an enantiomer of a (4aS,10bR)-noroxomaritidine(1+).
92135	-0.6278934 1.5378131 -0.6065462 -1.3337176 -1.1019515 -2.4754465 -0.18476972 0.5414187 -0.889728 0.4077019 0.38924757 -2.671659 -0.3938809 0.37510544 -0.25268698 -0.2789777 0.23463492 -0.8376154 -3.650661 1.49464 -1.8118764 -2.523177 -0.108371094 -2.210332 -0.9865139 -0.20169488 0.5867719 2.3146868 -0.9430624 -2.1078062 0.16183132 -1.266514 -0.71498394 2.164413 1.6231879 2.144108 -0.93863714 2.124411 -0.5934587 1.9453899 -1.3444219 0.41808578 -0.45241636 -0.60190475 -2.3706894 -0.051144578 0.42671204 0.5601033 0.13813692 2.3606777 1.636486 1.007835 0.9183296 1.2663949 0.55615044 0.1446023 1.1860332 0.49015522 0.17898512 -1.6001456 0.2366627 -2.761764 1.8568608 2.5948172 -1.1428183 0.26550514 1.953125 0.61325574 0.09685544 0.08335808 0.79210913 1.8523759 -2.065473 0.26028123 -0.90052664 -0.8047892 -1.272324 1.1253514 0.6623122 1.651399 -1.6140105 -0.95435613 -0.6199531 1.7710102 1.2136977 -2.2721908 -0.1116247 0.8375058 2.5010316 -0.52130365 -0.9443454 -0.16268238 0.04915677 0.8998965 -0.0578574 1.4874494 -0.12088062 -0.06905419 -0.7549031 -0.085803814 1.0731312 -0.79570377 -1.5672723 -1.6761547 -0.39287138 -0.29329643 -1.8705387 1.0118871 -0.7590024 0.8671417 -1.2145665 -1.271523 -2.00767 -0.41258186 -0.06928347 -0.59960264 0.044036508 1.8527074 0.21763134 1.4946463 0.409826 0.68782073 -1.4099879 -0.30281863 -0.17905238 -1.2815622 2.2828586 2.6292343 -1.5264432 0.11838159 2.1537397 0.0058902204 -2.080739 0.65307325 1.5300055 -0.70610297 -0.6590401 0.6185358 4.360105 0.28063732 -1.4251578 -0.29986 -1.2289044 1.5214329 2.6130602 -3.4775412 -0.9153742 1.3078395 -0.96417105 0.5682301 0.14036486 -0.98072445 -3.2502277 1.3010255 0.25996792 0.32953492 2.1318042 2.0389712 2.257606 -0.8537338 -2.5024638 0.49360353 -0.2438159 -1.7774441 0.13804302 -1.1802934 3.208758 1.0522376 -0.66962016 0.59906447 -0.15380257 2.1942897 1.2234778 0.44274515 -0.87883794 0.070447214 3.0275378 2.2166362 -1.745759 -2.4102356 0.5685338 -1.0627681 -2.2130196 0.6570648 1.6902344 0.88827014 -1.7323251 0.72035354 1.2601542 1.8641121 2.256781 2.5722895 0.5416844 -0.8039911 0.07115332 0.32756257 1.8590168 1.0762064 0.9196844 -0.43732622 -1.3497691 0.38455164 0.5904875 1.7817372 -0.21029708 -0.48701578 0.8625261 -0.13483752 1.2928429 0.87994516 1.1285783 0.078589246 -0.08518458 -0.5096059 0.93672025 -0.07893609 -1.5383652 -0.48212513 1.5939022 -0.3887167 -0.72251517 1.3546596 -0.8063367 2.057277 -2.9407377 0.21823838 -0.89656955 1.8853056 -1.4784155 1.1097734 0.9835977 1.1288395 -1.1411681 -0.9685271 1.1435581 -0.33734217 1.3034606 0.124972306 -1.4962184 -1.0644487 -0.4916706 0.8603433 0.42071232 0.017304957 1.8574175 -0.7816829 -0.78371084 -0.18136112 -1.6635311 -0.5280702 2.3157108 0.59845215 -1.029852 0.98416984 -0.405528 -0.6861418 2.0831378 -0.652192 -0.17983204 0.31873566 0.6539363 -1.770315 -0.20481452 -0.37419492 0.041923255 1.2601929 1.5881268 -0.85369885 1.2816387 -1.1195533 -0.019320935 -0.32407504 0.24625945 1.0810412 2.1061542 1.0091176 -0.5688915 -0.71370256 -0.54350436 -1.0423008 -2.0586927 0.68760484 0.84139717 0.6750594 1.7723176 -0.2997431 -0.28724208 0.30241203 1.4911327 -0.17310895 2.487531 -0.52135974 2.2342978 -2.4297047 -0.89388037 -3.3347328 -0.5920828 -0.03766375 1.5406244 1.3744116	(R)-3-hydroxybutyric acid is the R-enantiomer of 3-hydroxybutyric acid. Involved in the synthesis and degradation of ketone bodies, it can be used as an energy source by the brain during hypoglycaemia, and for the synthesis of biodegradable plastics. It is a sex pheremone in the European spider Linyphia triangularis. It has a role as a human metabolite, a pheromone and a fungal metabolite. It is a ketone body and a 3-hydroxybutyric acid. It is a conjugate acid of a (R)-3-hydroxybutyrate. It is an enantiomer of a (S)-3-hydroxybutyric acid.
4168	-1.1797209 3.4028435 -1.5196583 -2.7190106 3.241183 -3.4965262 -5.77501 1.5874474 -4.0615745 2.9812968 6.6719823 -6.9906187 1.3042424 2.8010757 3.1329632 -2.557532 2.8198502 -1.0546157 -10.8217745 5.0742226 -4.2435083 -4.8997917 -0.10018939 -7.9471884 -0.71320295 3.3137627 -0.3468215 5.5272923 -0.8515832 -6.8333445 0.84529984 -2.8008852 0.694734 7.490293 1.7716982 5.5338845 -0.96326846 7.280044 1.6647009 1.3494867 -3.372284 -1.1924465 -2.4721534 -5.4088655 -0.9111308 -1.1108819 3.7510777 -4.7431383 0.06530206 4.783251 5.3132 -1.1195531 4.1753535 4.7481065 1.7246785 -0.3302048 0.3694334 -2.9743354 -3.668532 -2.7282317 -1.5410848 -1.8116773 1.4780535 5.5451837 0.1452176 -0.17098707 2.5250263 1.1791377 -1.8533783 3.8299105 0.8531252 -0.17384392 -4.2736907 1.2820921 -2.633466 -0.27266878 -1.8317299 4.2754755 7.9742026 5.5422864 -0.9181388 -3.1523442 -1.6581378 2.6396854 2.0081077 -1.5496489 -0.45598385 1.1125892 8.284408 -1.068233 -1.2549118 0.5784525 0.021138698 1.5501603 0.42881632 1.9006519 1.4068328 -0.44208324 0.53039324 2.1125453 1.2558382 -2.9436314 -4.536996 -0.49095324 -0.31715614 2.1095529 2.3228276 -3.1957524 0.52958226 4.570955 -4.947803 -1.8423814 -6.700289 -2.3112185 4.7747226 -0.663691 1.1236225 4.487099 -0.6012462 5.0820427 5.8002014 -3.0127273 -3.8407493 -0.9220567 4.955423 -7.468294 7.413345 3.815907 -0.75262576 4.8197823 7.425955 -2.4011939 -8.169812 7.060536 6.833249 2.9607072 -0.34947425 -1.6179311 6.383652 4.18323 -3.027589 -1.1188073 -2.4142103 0.40453297 5.2140694 -8.4380045 -1.4799366 3.5619328 -5.361784 1.791943 4.461816 -2.1406136 -7.2093925 2.919979 -2.0207129 -0.06931305 6.7760673 0.60015726 3.101017 -5.133376 -4.338612 -1.7737716 -5.560692 -2.1786103 7.6172066 -3.4642596 8.284555 6.9593844 -5.019045 -0.065739006 1.0365111 1.8436021 5.3579016 0.4939008 2.5395715 -2.8875937 6.644986 3.5873177 -7.024682 -3.3542593 4.2552414 0.5571039 -4.6660633 -1.8584441 5.2662144 0.65563536 -5.277818 4.40875 0.73054445 1.8753217 3.743669 1.3347186 -0.9214775 1.2399184 -2.7885814 -1.49369 1.5467248 -1.1382413 0.49741954 -0.72566426 0.6326478 -5.8155613 1.5043741 2.681318 -0.6951454 -1.0994608 0.48468623 0.43113303 1.9263258 2.6895013 -4.4212112 6.186306 5.0940394 -0.8964901 5.0073624 1.2777675 -3.585853 2.1507475 -0.3392455 -1.2881278 1.547641 -4.082646 -5.4524713 1.9363954 -6.5372105 -0.5016897 3.651408 -2.710952 1.499405 -3.5046856 2.2912889 6.851276 -2.081016 -3.777258 1.0079603 4.1545253 0.84849125 -0.65295756 0.989855 2.07527 1.3043507 -0.8431984 0.7804041 1.990118 -1.2390484 -3.0509627 5.2790027 -0.6081413 -3.6375923 2.397656 3.761634 1.7685283 4.666636 0.39545992 -4.111513 -1.8565817 3.257495 -3.1600187 1.5153059 -5.386064 2.1651607 -3.0329814 -3.511652 1.1529962 -0.27055207 0.9412837 1.1361549 1.3888204 3.594451 3.2765439 1.3130393 -2.7127562 4.428033 5.0798335 8.542902 -4.9109526 0.23601197 2.5350068 1.8581009 -1.1855679 -6.8109283 -4.1077876 -3.2113287 4.3879833 5.370467 0.49758217 5.7579403 -1.4860454 1.8816013 -2.5533242 4.054351 1.6593058 4.261887 -3.2605877 3.498423 -5.9232845 2.66185 3.7269375 1.2094966 3.8534977	Metoclopramide is a member of the class of benzamides resulting from the formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine. It has a role as an antiemetic, a dopaminergic antagonist, a gastrointestinal drug, a xenobiotic and an environmental contaminant. It is a tertiary amino compound, a substituted aniline, a member of benzamides and a member of monochlorobenzenes. It is a conjugate base of a metoclopramide(1+).
92824	-0.7737532 2.3107445 -1.0747678 -1.3045461 -1.2979139 -4.361732 0.6132133 1.5747578 -0.6852902 0.69404054 0.24832252 -3.0558362 -0.029675916 -0.5586262 -0.4566154 -0.64369434 0.66916996 -0.4173194 -4.6615095 2.5695746 -2.308476 -3.7300305 -0.29340756 -3.2213862 -1.2948779 0.20712349 1.3842964 1.7426966 -1.419136 -2.5486 -0.57240915 -1.5624431 0.5319395 2.852593 1.1735628 2.7916777 -0.6303033 2.6347747 0.1098713 3.5545259 -2.041017 1.142824 -0.22891808 -0.30004337 -3.12713 0.63842744 0.045088522 0.9610112 -1.1027757 2.660348 2.0104637 1.6457994 0.74798214 2.1445808 1.6299757 0.56493086 0.4172919 0.92951095 0.42313707 -1.2886243 0.36488265 -2.7036824 2.106555 2.5777636 -2.2134216 1.1774006 2.31673 0.6676192 0.4879672 0.36011016 1.7782875 2.1982393 -2.083093 0.32517573 -1.1300033 -1.2517675 -1.8586109 0.5574196 0.5992327 1.7427949 -2.278816 -2.3458402 -0.5406234 1.7556309 1.5589845 -2.755497 -1.0038314 1.9195458 2.2838502 0.076408684 -0.23527655 -0.23690562 -0.08688472 2.0797877 0.015844982 1.2805204 0.14971668 -1.0797315 -1.8557549 -0.47734186 1.3664353 -0.22909398 -2.328941 -2.8478243 -0.53688276 -0.6404872 -2.8166056 1.2831641 -0.5590345 1.0543911 -1.2680432 -1.166382 -1.9193373 -0.09251742 -0.03677769 -1.0380589 0.5596906 2.3452837 0.7192079 2.2498307 0.6387407 0.76094496 -2.2955894 -1.4619651 0.21395513 -1.1676587 2.9902897 3.6291645 -1.6820815 0.060538307 2.3210557 1.0513885 -2.6455293 1.3579504 3.034774 -0.05994399 -0.76791245 0.032368943 6.144555 0.16397348 -1.2964952 -0.10051482 -0.48943898 2.4919963 4.31799 -4.596041 -1.4360619 1.6744088 -0.8623823 1.0226203 0.55013895 -0.8966176 -3.4926383 0.73615116 0.7024742 1.1461991 4.126206 2.2523367 3.057426 -0.39247054 -3.883976 0.6949735 -0.43883634 -1.6421804 0.051621735 -2.0649278 5.145434 1.2264777 -1.7701992 0.5655486 -0.012550317 2.6126301 2.1411257 0.4257688 -0.63305527 0.16058421 5.024758 3.3313644 -2.4308615 -3.154216 1.4562281 -2.0617096 -3.8862545 1.3041708 2.4134772 1.2683297 -2.2582355 0.02545175 1.8306806 1.7915354 3.607264 3.0682702 1.3961451 -1.3536637 -0.55210185 0.9344688 2.1951485 1.3058419 0.6634096 -1.3721561 -2.6688542 0.3546827 0.7338518 1.8639741 -0.46995446 -0.68642914 1.2184302 0.46606985 2.1835592 1.8883567 1.7371106 0.39640343 0.2622884 -0.47930363 2.3088455 -0.26719278 -3.2488704 -1.6192157 2.8423998 -0.6906554 -1.0565474 2.4273047 -1.7847993 2.8953354 -3.768135 0.11309579 -1.6755663 2.9949067 -1.9327314 1.6025058 0.99521405 1.6110924 -1.7082599 -0.68730044 0.62763584 -0.0825663 1.5207535 0.06654685 -2.4053118 -1.1525446 -0.12716635 0.48944303 -0.26511317 0.315861 1.8231244 -1.9034388 -0.66665137 -0.55437016 -2.2608302 -0.2523704 3.2788756 1.1489147 -1.7296418 1.576724 -1.0241997 -0.597469 2.605342 -1.720313 -0.0021465719 0.23904401 0.4131176 -2.9874465 -0.051555034 -0.9276693 -0.6583481 0.7608743 2.092086 -0.7109932 1.8240333 -2.1740339 -0.19525659 0.60139203 0.85937506 2.0669703 2.429854 1.3770325 -1.7305766 -1.5876582 -1.0622028 -0.9138097 -2.408293 0.6170243 1.3131717 0.3561418 2.4254866 -0.9064382 0.38465467 0.063076496 1.9742473 -0.04149373 3.5819566 -1.9768677 2.589551 -2.3975086 -1.0653596 -3.307416 -0.19943619 -0.8134815 3.2714677 1.5328208	(R)-malic acid is an optically active form of malic acid having (R)-configuration. It is a conjugate acid of a (R)-malate(2-). It is an enantiomer of a (S)-malic acid.
71768098	33.14845 81.60605 -14.333873 -0.2395683 15.033198 -83.79203 -15.599705 62.235542 61.798645 25.161827 39.632763 -60.511734 -7.834715 95.27241 16.654951 -10.2723875 37.173817 -0.9487888 -136.30669 66.44506 -47.619835 -58.821285 -75.921486 -26.461214 -55.934525 -3.3318775 -11.475036 62.62527 -8.177713 -55.83201 6.2815456 15.284318 25.217854 39.587 78.07633 11.413587 16.104393 50.64636 -8.393843 -32.62315 -30.228197 32.951405 -0.27195132 -30.58724 -48.71252 0.9628783 23.191635 1.7694978 13.466869 20.793352 58.813133 -34.913708 29.64099 39.336296 44.6953 -32.85747 -16.186136 -28.286987 -50.140198 -27.053694 9.569627 -12.543858 24.925 51.94283 -36.51611 -0.18632019 2.3401098 29.446495 24.364622 -0.42774346 5.6978006 15.9549465 -59.97115 19.6364 -1.9324446 3.361797 -70.14114 59.136272 33.875237 34.589214 -21.744368 -45.2205 23.455328 30.826122 -23.398724 -9.222164 64.06166 13.542784 52.76743 -56.10264 -20.642843 -5.9252567 19.465193 2.0295224 -30.851227 8.319935 46.404278 -16.15358 7.711926 -14.527031 10.908339 -0.79080856 -73.104866 -8.340629 40.109344 -5.478264 25.473835 -27.99435 8.826597 63.479237 -46.832394 -7.8896694 -7.855318 -11.390399 71.410774 -23.174215 1.7609314 -2.4437976 61.433777 38.205296 59.854656 -4.4789815 -112.91895 -13.196233 56.3232 -77.45027 105.15308 36.882965 -10.697014 60.862442 35.166546 16.60203 -84.73025 74.95176 120.81174 11.43799 60.459953 3.557434 67.295395 89.17437 15.513331 -17.510618 5.355556 42.22298 104.223015 -32.600113 -26.444738 102.24891 -74.381424 10.339339 66.127075 12.6498785 -118.173134 -9.926569 -20.420252 23.121407 85.55075 65.94763 59.40407 -41.954205 -47.6473 -10.927636 -114.101654 -13.2173605 12.9798355 -57.37236 129.10168 39.945175 -48.95002 -22.671173 28.575092 8.506967 64.36611 -34.963627 7.1434727 -18.827934 65.72434 25.5014 35.84486 39.14796 -11.245209 6.7165236 -11.686018 -14.513487 53.020382 -20.76412 -1.5651379 -19.922644 0.5642478 -28.157923 59.658142 17.83857 3.157443 -14.900385 -24.36184 37.112843 -9.129566 -33.82309 -26.161894 4.6957655 -6.593193 -39.36516 38.69036 48.642796 40.690594 30.159184 10.748702 -44.08353 35.17663 49.219738 31.622635 20.94117 -18.26445 42.621788 -6.4367833 40.89768 13.389004 36.214603 11.8207035 -29.804201 -23.322208 -81.8498 -31.213375 15.184569 -43.9879 -57.745377 -22.38903 -27.633469 20.231031 -35.392105 4.940879 40.810474 4.111165 8.447947 -25.992817 1.9640081 54.522102 -3.2019668 -12.366475 -25.202688 10.406303 -46.48478 -34.85155 -4.7987165 32.279404 -14.13893 13.705625 -24.934965 -10.221797 -15.672994 33.31101 35.529976 20.558443 -3.3079798 -0.61020476 47.045563 -5.5448556 -88.485405 -25.17691 -10.928157 -26.18108 -16.44645 -23.136717 18.384752 -6.9222565 -24.019241 12.746948 -1.0065476 -1.538187 0.8454602 16.489862 27.510052 30.09947 -29.617725 82.483734 18.424768 20.463764 -47.505444 -2.5969641 9.383808 14.369768 -48.591045 -26.056965 10.318373 20.809378 -70.60941 -12.857609 -29.703655 29.61576 -18.84903 1.642699 -33.49452 77.77548 -29.8908 3.0559099 -50.156464 -24.60622 12.641907 1.6225685 28.082903	Poly[d(T)].poly[d(A)].poly[d(T)] is a triple-stranded DNA polynucleotide consisting of two strands of thymidine and residues, with a complementary strand of deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly(deoxythymidylic acid) and a poly(deoxyadenylic acid).
8375	-1.1250986 1.9785672 -1.101962 -2.190391 -0.24712019 -3.8664267 -2.610859 1.5076933 -1.2673606 1.1348615 2.641074 -2.3506734 0.5817799 2.3595722 2.2339673 -0.97683007 1.5119352 -0.05677207 -4.502323 1.539588 -1.2920582 -1.8033495 0.02501522 -3.1307755 0.92650956 -1.4544923 0.3011155 3.3207276 -0.7568789 -2.211197 -0.940775 -1.2230006 1.1833061 1.2222787 0.008079369 2.3728213 1.4553069 1.2043538 0.43226945 0.393005 -1.2403926 1.8600892 0.99128 -2.5182004 -1.3269835 -0.8238749 2.8129542 -1.0951697 -0.55266505 2.4892209 3.6983254 -0.14366677 1.0778587 1.8930118 -0.8908498 -0.2467672 -2.032015 -2.446287 -2.0128846 -0.21573308 -0.058957964 -0.054857213 -0.09827682 1.1013435 -1.7149687 1.3950558 0.22415817 0.47649398 -0.7844436 2.1553295 0.76025105 1.3732263 -1.8530831 0.545012 -0.83562124 -1.3772254 -2.7827442 2.294235 2.8885138 3.1581228 0.40796557 -1.80475 0.12454899 0.47061464 -0.40260017 -1.4186685 0.32710963 -1.7108378 3.1235485 -0.4325871 -0.5692736 -2.6422193 0.1538052 1.5562123 0.20360895 0.76118124 0.8883387 -0.05825252 -3.3999903 -0.9515628 -0.580732 -2.0522084 -2.7402434 -1.4851166 1.704611 0.53377074 -0.73821855 -2.4193559 1.0137515 -0.4196541 -0.84171116 -2.0191805 -2.4893515 -0.8082616 2.8763344 -1.8398111 1.8161997 0.97415817 0.3917182 2.8996968 0.2746848 -0.20426625 -1.7432518 -0.69370073 3.097903 -2.9099426 2.090902 2.5074158 -0.071341984 0.57997435 2.4237163 0.7324988 -4.3059278 1.113015 3.0960574 1.9591768 -1.4774201 -2.1189911 1.9612172 3.1270752 -1.1105998 -0.72995514 -1.1811903 2.0954516 4.729201 -4.284044 -0.5120865 0.3349214 -2.5641143 0.72520715 3.3920257 -2.3262055 -6.289818 1.5146902 -0.1755068 -0.056453716 1.9641926 -0.17363493 0.5691044 -3.7618573 -1.6243727 -0.19444439 -1.0420592 -1.489873 2.3208048 -1.4144355 5.0591116 2.3101275 -2.6849086 -1.7798898 -0.0736175 0.35915604 3.0272665 0.323913 1.2378634 -1.5830922 2.6343715 1.2930528 -2.8364518 -0.32702458 3.5347514 -0.68538207 -3.9489276 -0.4719316 1.4728343 -0.10694883 -4.0019803 1.6052442 -1.2486436 0.33870912 2.8972292 -0.38614377 0.5068889 -1.1676693 -2.8037062 -0.8196365 2.5126007 -0.21003056 -0.57181793 -0.2471532 -0.3636272 -4.101421 0.43904918 2.124326 -0.3877164 -0.23794816 1.0713263 -0.9167581 3.2063012 1.731637 -0.68716824 3.0126176 0.44978634 0.044406667 2.612772 0.38956213 -1.7069978 0.8598528 0.16832437 -1.5367076 1.0023566 -1.9951302 -3.0284312 -0.6463933 -3.5272753 0.65372324 2.6489713 0.03735134 0.15009847 -1.2535313 1.542736 4.046217 -0.0064931363 -1.0222478 -0.8919753 0.49435073 -1.7656891 -0.44778925 -0.15477005 -1.226357 -0.03162671 -0.99724066 -1.3210013 0.32616803 -0.48571885 -1.8712151 1.2822143 0.2705482 -1.8779824 1.3712704 1.0998584 2.6087341 1.0229743 -0.46891993 -1.9289722 -0.16445339 1.021934 -2.0086255 0.8157114 -2.2950695 -0.6076881 -2.0985305 -2.818958 1.0067223 -3.0421505 -0.13589062 -0.7110485 1.1766866 0.7008164 1.6148696 1.52889 -1.1953843 1.0073261 4.7765694 3.1997585 -2.1112034 1.2240764 2.556317 0.22620586 -0.21505389 -4.072759 -2.2796996 -1.8588006 2.2336438 1.4904969 -1.8463179 2.354047 -0.12898192 2.3647447 0.027546689 1.778813 0.62377006 2.5250685 -1.0127335 0.5195637 -2.5824094 1.3639231 -0.34706634 0.8690837 2.2167609	2-acetylphenol is a monohydroxyacetophenone that is acetophenone in which one of the hydrogens ortho to the acetyl group has been replaced by a hydroxy group. It has a role as a flavouring agent. It is a monohydroxyacetophenone and a member of phenols.
10482608	-3.3762987 9.745946 -5.5819235 -8.32792 3.9012604 -10.648212 -13.598347 2.370674 -5.7273545 -1.7520778 11.737451 -10.291236 0.5739733 9.1760025 3.948195 -1.6714447 3.332525 1.0483543 -18.053879 8.589607 -9.588692 -5.4165344 2.7096596 -10.8672085 0.4493313 -1.6329935 -1.8882805 10.877039 -0.762721 -6.8505335 -2.5765889 -5.3601975 8.844646 8.686176 -1.5856216 10.16588 4.31057 3.052976 3.3431177 0.80965215 -4.858526 0.48429054 1.7614602 -9.271072 -4.384768 -6.537472 12.376172 -9.612017 -2.2093754 7.19417 9.849153 2.9405413 9.111859 7.0096545 2.2015963 3.0254982 -6.3665495 -7.107541 -9.967559 -0.13351035 -1.5341704 1.1222966 1.2671937 6.1079183 -5.1854963 4.319954 1.6824356 5.825353 -2.8567653 6.785422 1.3352556 7.9494376 -3.0589247 -1.1007478 -4.648259 -0.748577 -5.205651 8.761547 12.7092285 13.98695 1.4598417 -7.274597 0.758798 -0.95445657 -1.1502043 -2.6566565 -0.65059364 0.28652152 12.12418 -1.2598872 -2.4884548 -9.024128 -0.7517782 5.273252 0.9420041 4.6646934 -2.899442 2.628123 -11.96325 1.4668677 0.93124133 -5.599267 -11.307528 -6.7917824 5.4665694 0.23210794 -0.12857056 -5.29174 1.4825206 3.7550335 -4.8852625 -10.390128 -8.436427 -4.2611265 8.041723 -6.2205353 7.46739 4.7707467 -1.0061572 6.881941 4.9630246 -7.1754723 -9.090984 -2.9649255 11.908026 -8.021533 9.833912 8.388843 0.5969197 1.5685654 9.146507 -0.5554794 -15.150823 9.3124695 11.028132 5.937918 -3.8852437 -7.0236974 5.594735 5.857897 -1.3862461 -2.8346722 -1.6934301 4.0546465 13.168074 -14.23442 -3.867928 5.1713595 -13.424797 1.0911729 13.253016 -6.148282 -16.5527 3.3547733 -1.0378586 -1.0697016 9.171184 -0.57089204 -2.3000028 -12.013859 -2.5219703 -2.4831064 -8.195552 -5.6075687 7.3941956 -8.912986 21.03382 7.407571 -7.4230747 -4.0997906 -3.4590492 -0.7109765 11.811569 -2.3195887 5.768528 -8.09683 8.631724 -3.158959 -9.595833 -2.7549975 12.482551 0.48928896 -7.324197 -2.449513 9.343657 1.9785091 -13.941345 7.0255823 -1.8406439 0.7936673 15.487213 -0.18190089 -1.5231171 -5.8884525 -9.58059 -5.3221927 5.458054 -4.077006 -2.1091828 -3.67136 3.1231308 -16.58636 4.525151 4.499929 0.84833056 2.247826 -0.74045986 -0.73724836 11.527949 2.9420774 -6.0447683 12.475507 6.5335727 2.9254365 8.298328 4.4474273 -7.188516 2.2602253 -3.6263142 -1.8117535 7.645439 -15.581261 -10.834946 -3.513177 -10.45292 1.5055915 10.32449 -10.7491255 2.8185282 -4.4866905 7.0592937 14.841392 2.169804 -4.345364 -2.792232 2.9725754 0.3814726 1.4937985 -0.57391 5.256638 1.6105001 -9.995544 -3.755526 2.5689034 -3.4443922 -5.1622896 8.020204 1.8627008 -10.011213 1.8406569 3.3124907 9.253861 6.470355 -3.4398472 -9.405181 -2.0704105 8.950569 -3.3708625 3.6428192 -10.993216 -0.31300476 -3.9844756 -7.625812 7.8016634 -9.730165 -1.6424994 -4.636147 2.7043965 3.3738902 6.172035 3.7367883 -4.99062 4.295802 14.300205 18.694351 -11.320689 4.9314823 9.645207 -3.4575832 -0.32975322 -15.789892 -11.065574 -7.277429 13.096881 5.1834583 0.39078838 9.087142 -2.7065806 5.9722643 -6.315693 4.946103 4.456334 7.44063 -9.37669 6.0036845 -3.8805118 3.8997393 5.6441097 -0.054349415 5.8986773	Methyl N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate is a non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine. It is a dichlorobenzene, a non-proteinogenic amino acid derivative, a methyl ester and a member of quinolines. It derives from a N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine and a methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate.
444107	-0.14616494 6.629473 -0.027091362 -4.6536627 0.20567882 -6.186354 -2.0836968 4.829094 -4.224259 2.5415227 4.6899023 -5.2907677 1.4071903 0.6072898 1.0845046 -4.512635 1.5307782 -0.010556512 -8.91267 5.0584655 -6.4190025 -4.4155335 -2.008228 -7.154804 -2.5023053 1.5411525 0.7559637 5.282262 -3.42931 -7.229105 -2.408484 -2.6540234 2.0935378 5.631699 2.5228574 4.392495 0.8101021 6.0147667 0.66866094 3.9122987 -3.994562 0.68903005 0.7595781 -3.2973118 -7.979031 -0.45255184 3.420445 -0.36757466 -2.0737824 3.1755216 7.467636 1.0669692 3.3750224 4.3785853 2.325269 -1.8854166 0.30638874 -3.2856133 -3.5047023 -1.9672163 0.04895024 -3.5702908 3.3467155 6.366874 -1.1861107 3.6097534 0.33877885 -0.924606 2.0077972 1.3288856 0.020170718 4.2551403 -6.0848255 2.5772805 -2.368079 -1.0358852 -4.424308 4.026869 1.341992 4.5442104 -2.0130424 -4.051696 -0.24172121 3.0229986 -0.3712817 -2.4748485 2.0200012 0.6445385 7.831124 -1.8159473 -0.16897014 -1.384029 1.724134 2.597864 0.5705466 0.9851263 2.5690114 -1.943168 -1.7668033 0.94952005 1.0837269 1.7339964 -4.8795924 -2.8909893 -1.771597 0.8911581 -0.31368428 -3.0696967 0.83376646 5.9228773 -4.198109 -2.7035043 -5.9901376 -0.91432965 1.9773118 -1.4323974 1.5608275 2.5901632 1.8634143 4.981308 3.17885 0.6303448 -6.7675104 -1.3777841 4.7648125 -7.757978 6.7343354 7.7346845 0.48176175 3.132045 7.647115 -0.5887235 -6.4949985 4.120241 6.1395864 0.53070414 0.04264632 -2.3193974 8.418363 2.3797696 -1.7450137 1.2117201 0.116787374 5.823563 10.8610325 -9.991209 -2.408816 5.3899174 -5.3713965 2.9408584 6.606247 -3.1280165 -10.213512 2.1470335 -2.0705688 1.7133383 6.127807 4.547423 7.208949 -5.5071063 -7.155632 0.4752775 -5.81718 -3.1848056 4.1214266 -4.8299737 10.767387 5.0485806 -6.3318114 0.4061247 1.3151277 3.3994837 3.8789947 0.94577086 1.0549886 -3.351518 9.715713 3.8270555 -6.7533183 -5.9794374 4.986628 -0.12371534 -5.499571 2.1843688 5.883894 3.4633489 -4.8216376 1.9527372 -0.031531572 3.120883 6.5228076 5.394548 0.53032327 -3.5927253 -3.2127151 -0.42183983 4.5477 3.027267 0.28404897 -1.0499877 -3.8769455 -5.3252926 3.866256 5.5388083 0.38279572 -1.3875192 1.3180544 0.75105983 4.406502 5.25169 -1.0526302 3.5987139 1.6194135 -1.8983353 4.670323 1.0439645 -6.873442 0.9164298 5.2231627 -0.8748221 -0.05630774 -1.4536681 -5.303988 1.8664919 -10.08841 0.4984998 0.8533744 1.5652233 -3.0985875 0.500069 1.6294388 5.351494 -2.9371748 -2.9816623 -0.7487539 0.62849003 2.7624204 -0.28110594 -1.903568 -0.35277733 0.90125835 -2.2308793 -0.79730326 -0.60100603 1.3000789 -3.524876 1.6123319 -1.9312726 -4.8957977 2.1454787 4.108 2.6500087 2.097158 0.22060753 -1.3844168 -0.07905189 5.3353705 -4.382455 -1.5191953 -4.2508497 0.0073268563 -4.0798545 -4.3276186 0.065762006 0.15380394 -1.000062 -0.19754815 -1.3905858 3.9915173 -1.1671314 -0.9961576 -0.63094956 4.373634 3.9386933 7.4935794 0.4768743 -0.3549312 0.24591513 0.43235308 -1.8259139 -4.466799 -3.8010478 -3.0273073 2.5556252 5.7980547 -1.3367435 3.1060634 -1.3312876 4.469299 0.17944649 6.85318 -0.19626707 5.9538665 -2.8874912 1.8476257 -5.7013807 1.2887446 1.0578841 3.4130204 4.5551867	Phenyl [1-(N-succinylamino)pentyl]phosphonate is a dicarboxylic acid monoamide that is a hapten and transition state analogue containing phenylphosphonate and succinoylamino moieties. It has a role as a hapten. It is an organic phosphonate and a dicarboxylic acid monoamide. It derives from a succinic acid.
21202	7.265987 3.3807657 -3.738975 -1.3878691 -1.5834837 0.6822564 -8.613878 -0.9557383 -3.6711502 6.9936366 4.04587 -5.0245137 0.658731 3.3688476 -2.3747468 0.09610374 8.1173525 -0.030013382 -6.5456724 5.010033 -2.5771084 0.8545801 -7.5200396 -2.320828 -5.7968807 0.1383352 -0.47566506 10.189205 -3.73072 -4.70986 0.9250671 4.7186446 -1.9310461 5.595061 6.055032 -3.0657687 -2.1352365 3.628543 -0.62239075 -0.41620106 -6.3477354 1.4342506 6.4568777 4.418645 -2.0482516 -3.4933705 3.9769945 -4.079156 -5.460162 0.7214368 5.1148787 -0.7927041 1.345546 0.4417834 0.17935172 3.9314485 -0.16209829 3.9838867 -2.049448 -0.68287224 4.988886 -4.9238415 -0.60157716 7.6351876 -0.7766606 0.9262463 1.3051964 -0.478889 2.883898 0.19380979 -1.9791166 1.9514167 -2.024223 0.15860628 1.4076896 -4.756331 -1.0555904 5.46902 4.582928 5.3644147 -3.1624837 -3.6353183 -2.1169832 10.6358385 -0.099651456 -7.0029497 4.864124 -2.2575862 10.785161 -4.369286 3.106054 -1.9956309 -5.116699 2.4933221 -3.1698785 3.2230728 -1.6849902 -4.449418 -0.99382365 2.3312168 0.78865993 -2.267895 -7.4111814 1.4681832 5.0101132 3.1118243 -3.8281665 -5.785116 -6.1691556 9.418928 -6.0712595 3.26956 4.255707 0.44208953 5.1934977 -4.4354544 -1.0407453 0.41233593 3.807981 4.25903 0.2830529 -1.0162315 -2.2921395 -2.710468 5.560209 -5.620933 7.64699 3.797258 0.471813 6.9986925 3.652233 -1.9166732 -5.4723053 3.30066 2.6264584 -2.8854344 6.238639 1.9099046 2.9107454 2.5816438 -2.4037867 -0.85773695 4.1690545 2.0029304 0.30762374 -0.5021277 -5.9200344 8.616514 -4.7573886 -0.39307868 -2.3274996 -0.35420734 2.1499407 -0.0397006 4.5271373 -1.5900904 1.6726768 4.153788 3.9684534 0.66073745 -6.198231 -0.92063326 -7.4564905 -0.7255185 -5.6199703 -5.0962367 6.650422 0.8729258 -0.17370343 -4.0862193 -3.5895083 -0.04173642 3.215421 -2.727563 -1.1736037 -1.0753567 0.5575408 4.304289 -4.347479 0.4940619 0.31046826 6.3829465 -0.26420078 -0.10970824 4.064158 1.7733673 1.9177681 -2.7233882 2.1888936 3.2458494 8.322652 3.9073024 3.3324776 -4.32864 -2.4601896 2.8465986 1.1740052 1.2430961 4.0734425 1.489202 2.3404188 -1.4219701 3.218957 4.272195 4.764655 4.0733314 0.34416592 0.5479903 0.50199413 5.258307 -1.7078339 1.1318072 -0.18282051 -1.6199574 4.1089134 4.144286 0.04822343 -4.50062 -2.409607 1.2251154 4.8030853 -5.0254292 -1.2378042 -2.2163959 0.064122684 -2.5769303 -0.83384275 -4.447845 -3.0905566 4.5659056 -4.291253 -2.4599097 2.9685333 0.7878138 1.0138383 5.673974 0.46539226 2.7971628 1.1069762 -3.644815 -1.4655458 -7.0327373 -1.8745632 1.9411874 -5.890103 -1.6127858 3.893648 2.3947504 -1.9870952 0.30530882 1.8902147 1.1064037 3.1389635 3.287241 -1.6500158 7.1612077 4.782293 -6.3613825 -0.49966794 -1.8646278 -2.5376482 1.0402552 -4.615087 -2.6683853 -5.0399985 -4.728763 -1.4915637 -0.21860476 4.9595923 1.8376383 -4.343634 -2.0262525 -2.070286 5.027784 6.7439475 -4.806734 -2.3744128 -1.2416481 -1.9270074 -4.9860063 -7.0075536 -7.557709 -3.0137064 -1.3466182 1.6780329 -5.6798077 -5.6142426 -3.210203 5.071889 2.155368 1.5971831 -2.0162048 10.520221 -0.2991827 1.327611 -8.070314 0.71923983 -0.10794966 0.5743891 6.3217163	Dicyclohexylmethane-4,4'-diisocyanate is a diisocyanate consisting of dicyclohexylmethane with two isocyanate groups at the 4- and 4'-positions. It has a role as an allergen.
49791959	0.39188358 15.23959 4.952118 -7.495467 -0.43807924 -30.330181 2.2324564 9.759185 11.387237 4.0216947 9.60588 -12.013061 -6.4212694 7.8595357 0.14452377 -9.679193 2.0556197 -5.821166 -29.47853 15.9007435 -19.423046 -20.601152 -16.924759 -12.144262 -14.038905 2.5909333 5.7705746 13.340861 -4.512121 -15.832849 -0.88075453 -8.482051 3.424766 15.069657 21.13578 6.3324685 0.36514938 13.928528 -0.5456688 7.8889065 -11.601336 5.1890454 -3.3306518 -5.220551 -15.364693 0.06813443 3.9097853 5.8351574 -3.8441179 15.66341 21.986725 -2.3177757 11.122477 9.400772 20.570925 -5.367517 1.1420364 2.1916068 -10.000554 -4.6669803 4.2857404 -8.193018 8.359525 9.219142 -10.747749 6.3335614 10.631482 5.5691314 6.413888 -6.8190775 3.5485296 11.756777 -20.676296 3.7671132 -7.2956142 -4.2890143 -24.053461 8.9206705 2.107606 10.068582 -14.119946 -15.765161 -6.4024854 5.352032 4.938618 -6.408277 11.08074 12.716395 13.25527 -4.2189565 -4.794401 -0.18632884 0.73761857 8.358033 -9.12403 0.8017678 13.853313 -0.7433068 -1.3394811 -0.9952136 10.796983 3.7906592 -18.604506 -5.6034346 3.376454 -3.1960244 -1.5669719 -4.7971272 1.797858 16.309675 -15.770614 -5.5756993 -6.6804543 0.91652286 18.385939 -5.655492 0.01316607 3.5058959 14.1962385 12.325648 17.445934 -1.6700842 -21.621786 -4.983324 12.362136 -26.611544 30.142296 20.39445 -6.0961814 15.39497 12.426694 4.295834 -22.49732 22.264174 28.646523 3.1203277 8.349703 -2.8618991 28.746323 15.505573 -3.0725484 -5.8463235 3.6217074 13.42733 32.804707 -17.682713 -3.953428 25.351402 -17.292013 0.2858991 12.5901 4.2924438 -23.837418 1.6413183 1.3151202 4.3457656 23.746479 14.645325 23.41407 -9.347297 -23.664646 2.735898 -19.140741 -9.815133 7.970578 -15.795109 35.968273 11.44086 -20.74306 -0.010922268 7.546774 15.623873 11.602033 -3.581242 -2.4473114 -7.8716693 26.133121 18.540071 -2.872878 -9.484882 -0.96024156 1.7823559 -12.919687 3.1209767 7.1191764 -3.5733662 -2.3703227 -2.621304 5.613454 1.6325018 17.105843 13.823418 6.0428634 -0.562394 -7.23666 6.2317677 7.5642104 0.62727576 -2.9183822 -0.7790067 -10.618731 -8.706255 9.649825 21.47748 6.67703 2.481723 5.51088 0.8985237 8.980585 14.100793 3.1021836 -4.4643 -7.3152294 0.106758356 -2.5878682 9.6975975 -8.111414 2.0595822 10.746741 -2.3973417 -3.2991023 -4.452887 -9.713373 8.675142 -14.227153 -10.784567 -8.703038 1.9546199 -3.2700322 3.9364467 0.26657018 9.131994 -5.635691 -1.750787 0.45421308 -0.4945001 17.12337 -3.4923468 -11.359162 -3.8251154 6.0174494 -2.056771 -4.461275 -7.8736644 13.168455 -3.342226 2.2902138 -4.361197 -6.3562865 -0.89396375 13.65297 8.345079 -1.0812753 6.7887616 0.09976418 10.58679 5.8319583 -17.872257 -3.2074955 1.6433153 -1.7014015 -8.893076 -0.2820544 -1.2506914 3.5004954 -2.8456051 5.3773413 7.3726883 12.691132 -7.34384 1.0873749 2.6576922 10.281234 3.4894063 23.797012 11.312115 2.7951267 -9.394452 0.74401975 5.6616917 -2.7311423 -6.337285 -6.2962255 2.9033546 15.946466 -9.774018 -3.884206 -7.0735197 12.197205 -0.7631707 16.57094 -4.9026837 22.889019 -11.120937 2.5134463 -19.30674 -8.193195 -0.57144785 11.56248 8.610836	UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-) is tetraanion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid arising from deprotonation of the diphosphate and glutamate carboxy groups; major species at pH 7.3. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid.
136663911	2.6259909 12.835636 -7.943928 -6.4622464 -8.687561 -4.7991724 -10.257593 4.435647 -0.08510651 5.0736337 7.6408396 -12.651957 6.00669 24.329512 5.0923176 -7.382768 13.184866 0.39348054 -20.577015 6.302869 -3.7322822 -12.342676 -5.9313307 -8.272287 -8.138953 1.6972611 0.8031728 16.503796 -5.0022936 -9.792846 -2.1461873 -2.8111022 2.9239492 12.871005 8.7153425 9.379759 -0.5134042 8.859164 0.012759738 0.5147983 0.79847026 -1.5712218 3.3056996 -15.239575 -2.2531114 -5.369063 5.0285044 -4.882466 1.9948604 6.80201 10.036842 -7.095837 7.462645 11.82805 3.358915 2.7724285 -1.2013868 -7.159552 -5.570368 0.2492166 1.5804361 -5.3009644 -6.8198256 12.445134 -1.77196 -0.9779279 1.7231545 11.511353 1.2987342 -1.3770143 4.525603 1.838953 -13.244413 -6.2361813 -0.58570814 -4.7480917 -10.271212 16.330349 14.853636 16.45966 0.43482012 -7.897831 4.6316657 9.572319 -0.18784328 -0.6220788 2.655651 -2.378742 12.551206 -9.673428 -8.159535 2.933264 4.5108466 -2.2138617 -3.372181 10.831763 3.2431483 2.4000192 -2.134995 -0.6023141 2.0569646 -19.090933 -16.383095 -5.3686533 5.446423 2.9197025 5.752422 -8.914472 -0.48485696 3.6138322 -4.783139 0.012650773 -11.515251 -7.7890487 9.541958 -4.4508486 3.2442858 -4.805055 4.771299 12.249192 8.997988 -1.2604983 -10.108643 -5.2408724 9.623645 -16.561167 15.355135 0.50673175 -1.3601869 10.302179 11.382206 -4.4709997 -16.479555 1.4996402 21.243088 5.319791 3.4353464 1.5893543 18.24773 18.553411 -7.595049 -4.5873933 -7.8531656 7.864391 9.196563 -11.378748 -5.9962826 6.6581173 -12.389355 2.8990693 3.522523 0.04246596 -32.287853 3.3452022 -1.9340676 -5.6139603 12.99751 9.919313 5.8655744 -15.079932 -7.5272017 7.7444925 -6.159576 -7.7106485 6.6466136 -6.0133004 12.515409 10.691056 -5.606102 -0.715363 -2.5997548 2.3617632 6.9145317 -1.1927441 0.3139814 -4.356615 7.113659 7.6520786 1.4054545 6.0078063 5.2883654 -2.528897 -9.8286085 -6.870583 6.7509503 -10.330693 -16.637619 12.430824 4.4708147 2.7678092 13.583849 9.897668 -0.9231927 -3.4200044 -4.8064523 -1.1024187 9.088237 -6.4604135 3.053633 -1.3310109 -1.1790997 -10.5905075 4.9337564 9.8326235 -5.5760565 3.140338 3.5197456 -5.4212623 10.036225 6.0586905 -0.045278788 15.929167 7.7154016 -3.7524464 11.466666 -1.1407529 0.03665244 2.840543 1.8154012 1.6281712 4.1175265 -13.629812 -7.65302 5.163891 -17.88793 -5.550272 11.538538 -8.257411 4.4169674 -10.211529 5.471179 9.777126 4.9113817 -13.069459 4.541342 1.5764152 6.816001 -1.9945949 3.840008 -4.7078586 3.219849 -5.3683167 -9.85423 -0.650097 -2.0045464 -8.479213 7.2178216 3.3845582 -1.5596756 -1.3044899 9.905389 4.499908 -1.4478495 2.194843 0.39881474 1.1473882 10.448534 -7.1039367 0.8411105 -11.384991 -0.052950785 -9.71095 -10.77116 5.0009937 -11.985675 7.251371 2.543569 -1.429055 2.899988 3.3638046 -1.7268815 1.1567254 6.3635306 14.278086 7.081119 -6.5588346 6.232369 10.190772 1.2609122 -9.170163 -17.11229 -7.0432053 -7.6205854 6.5624638 8.118151 -7.865404 -1.7838571 0.67953384 12.060618 -4.5836635 3.6948006 2.3813982 16.772423 -2.2104793 -0.11229277 -11.340262 7.2116513 1.5151529 2.333301 10.081901	Epoxypheophorbide a(1-) is a cyclic tetrapyrrole anion that is the conjuagte base of epoxypheophorbide a. Major microspecies at pH 7.3 (according to Marvin v. 6.2.0). It is a conjugate base of an epoxypheophorbide a. It is a conjugate acid of an epoxypheophorbide a(2-).
10957631	1.971761 5.1980066 2.2200358 -6.190583 0.7205222 -4.9583216 -2.7903566 4.6289887 -3.7196136 2.8762374 4.8847075 -6.444018 -0.0054756105 -3.1610582 -1.9205816 -2.922544 -0.6925371 3.7979367 -8.649331 0.13966127 -4.836751 -3.3187816 0.13554922 -9.915822 -2.1912024 4.7323694 0.7009361 5.9874797 -4.688895 -4.8738184 1.3278221 -4.8478174 -2.0980704 4.74353 5.6262784 4.792579 -4.0181165 11.320053 -1.6976109 5.441715 -2.6716056 -5.664818 -0.9100677 -2.762055 -7.594628 -0.23660594 -2.2376907 4.111446 -0.69286513 7.0045896 5.9273667 3.347833 4.5437465 4.1501393 3.942728 -5.1065617 2.3681147 -0.356403 -0.26842391 -2.7912457 -1.452528 -9.304274 2.2656431 10.2358265 4.1542654 0.3663956 0.8241614 -1.6611365 3.035385 -0.25610557 -0.5000263 -0.3370587 -4.136822 4.648788 -2.5057056 0.051099103 -1.8798625 5.486151 1.2792561 1.9632939 -5.9560304 -1.8042469 0.40805602 5.359707 2.5335407 -0.7859189 3.9758174 4.2171206 11.088479 -4.6561155 1.9905583 4.3320127 3.3345304 -0.5234541 1.1150455 0.08242434 1.7567834 -0.10302243 4.2378926 5.1650553 4.8135347 3.026192 -4.5143504 -1.5659792 -6.855285 3.2503028 0.49925563 1.9759861 1.9824798 6.884822 -3.3788712 2.9571114 -6.567905 -1.6725335 1.8251588 -0.6410432 -2.2565143 3.763925 4.774487 6.7157006 8.682312 3.1621468 -6.509713 -1.2491175 2.868246 -10.895687 5.9958496 8.949193 0.924649 5.2972775 8.860588 -4.3565326 -3.9612553 4.468516 6.9423084 -1.2990993 2.6230984 2.922575 12.055307 0.30362853 -6.537419 0.48699328 -0.40802383 4.1579857 10.369026 -12.990078 -3.7997286 9.057309 -6.697847 2.227361 3.19192 0.55985266 -6.3910494 2.462698 -4.0368376 3.2287881 6.3984246 9.373974 12.833984 -1.2786993 -9.119202 1.1769373 -4.8439507 -6.2583914 6.3303485 0.52125376 7.349777 6.6746826 -4.740567 6.6622796 4.2068977 7.806316 -0.5495065 0.28951064 -2.6867962 -0.21878049 12.027744 5.806851 -9.927178 -10.724538 0.65811586 0.5596639 -5.1869607 1.9108863 5.865276 3.34339 -1.1551698 1.4296635 4.2823434 6.910038 2.164585 10.661505 -2.124963 0.2355738 -0.2155444 0.77238286 1.8560236 5.979522 3.524823 1.3964038 -5.280609 -1.0668489 2.9854267 4.1573224 1.8016768 -5.887707 0.21735029 0.37410855 -0.08519748 1.9864066 -2.7246346 -0.7883546 3.9599867 -6.9304175 -0.49281543 0.15273058 -5.860993 -1.7790055 8.0695 -3.2328866 -2.5985267 5.02228 -3.959466 5.3444366 -15.147738 1.3489823 -4.0998383 2.0894077 -5.3340387 5.390231 1.0537863 2.246596 -4.2162414 -4.833416 1.272483 0.43871295 9.765638 0.5462293 -4.959875 -0.14472833 -0.31835514 -2.2010207 3.289665 -2.4987788 4.612957 2.4527302 1.2458884 -1.7505163 -2.9039218 6.0087476 5.374144 0.02167949 -1.2982402 0.9161933 1.3909332 -3.4550955 5.119713 -6.6897774 -5.0702767 -2.4608293 1.5572639 -5.36354 0.3688776 -3.8916323 4.89881 -0.2761999 0.40418598 -5.0527105 6.443139 -3.4596019 -3.2072134 -2.6535509 0.62199473 1.8194103 2.916208 10.111028 -3.7322044 -4.8351274 5.8732514 -2.413847 -4.278948 -0.7121339 -2.1609669 -1.6872174 8.2169485 2.4246457 1.4742652 -1.113841 5.8864746 4.13709 7.302152 1.5669346 7.1479573 -1.3213251 3.1659887 -7.7887516 3.3660629 -0.87359905 4.106157 5.0517945	1-myristoyl-sn-glycerol is a 1-acyl-sn-glycerol that is the S-enantiomer of 1-myristoyl glycerol. It is a 1-monomyristoylglycerol and a 1-acyl-sn-glycerol. It is an enantiomer of a 3-myristoyl-sn-glycerol.
51382654	-3.292076 3.9022067 0.8332964 -2.487347 -1.0756307 -5.984702 -4.3921747 -0.25582212 -1.8786654 0.7736753 5.684457 -6.0093727 -0.25712276 6.3067846 2.9201968 0.8567386 0.42829168 -0.32522637 -9.193841 4.5399065 -3.4849482 -3.4270499 0.18648574 -4.5175953 -0.8384161 0.5696772 -0.37389603 5.007747 -1.4461457 -2.895091 1.7020681 -2.9600353 0.9135573 3.0903637 1.8179063 3.7058077 -0.8585989 2.7681537 -1.2339754 -0.20982344 -2.3628612 0.93198144 -1.0385251 -3.3756561 0.015338153 -2.1431835 3.6859112 -0.70570517 0.09650548 5.4904613 4.315078 0.0021803677 1.959016 1.2994457 0.15417922 0.5914068 -0.6764204 0.39986926 -2.279418 -1.8940628 -2.2956822 -2.7271738 0.8076687 3.9819589 -0.18780008 -1.7092937 2.0290964 -0.060620666 -1.2926726 1.9405549 1.0518486 2.5601826 -0.7577454 1.2011075 -2.2540798 -0.9715116 -4.0348334 5.842537 3.5772846 4.3830156 -1.0846827 -3.3417258 0.2580464 0.15442967 1.5673461 -2.6960084 1.3712442 -0.36379573 8.009884 -0.83554435 -1.3467312 -4.869325 -0.040913343 0.751085 2.472979 3.517092 0.59036285 1.235807 -3.2715654 -0.11580737 1.737089 -2.8597832 -4.8832235 -3.6806233 2.5462115 0.026361495 -1.8350905 -0.27293304 1.1447204 0.32687587 -2.583742 -3.6469946 -3.4103327 -1.3508059 5.2085648 -2.4074032 -0.73352027 0.9473233 1.1561441 2.778412 2.0649426 1.3661232 -5.0018067 -0.38305596 3.9727917 -4.352816 3.6221159 5.441925 -3.2929437 1.0397466 1.9534839 1.7327791 -5.424212 0.9484689 5.95704 1.3462173 -2.0672882 -1.8208427 5.1218033 2.066868 -3.8561163 -0.6120683 -0.1394917 2.5913134 7.721991 -6.192512 -0.9333342 1.5653535 -3.2659833 2.1410844 4.1384974 -1.3255036 -9.182463 2.3215315 -0.5428722 2.5869977 4.6597795 1.9859734 2.7118616 -4.453924 -2.8294997 -0.34384942 -1.4105874 -2.4360647 4.6737814 -1.0612104 7.838765 1.994724 -1.0737495 -0.02639043 0.5386117 2.6115906 3.2801375 -2.0239062 0.015390262 -0.18266016 5.409819 3.55537 -4.035541 -1.8669422 0.9103957 -1.5083876 -5.5353394 -0.17438683 3.256554 -1.0054067 -2.0276468 1.5334111 1.6156912 1.7651213 2.6571157 1.0400475 0.4971063 -1.2220229 -1.8943112 1.2491949 2.7083364 -0.43285304 -0.21117358 -1.0800152 1.8353405 -1.9385134 3.2901654 2.280767 2.5831392 -0.577716 -1.9401225 -0.83867604 2.81091 1.6843731 1.334528 1.9710686 -0.27136895 0.44086856 0.7999444 1.8101939 -2.007854 3.3012705 1.7540072 -2.7057385 1.9995053 -3.6509752 -1.7569777 1.2954521 -5.912236 -1.3698951 2.2279618 0.573718 -1.287419 -0.25144765 2.3821108 5.409185 -0.09556827 -1.434665 0.32180122 -1.3834203 -0.58386445 1.2193915 -2.4116848 -1.9076475 0.15714402 -2.740925 -0.4875744 -1.2341588 3.920508 0.046004616 -0.71971434 -0.8735531 -2.0160174 2.276197 1.8644465 4.026955 2.2446363 1.8810204 -1.5554019 -1.6694736 1.4101002 -3.7254312 -0.302648 -0.75108343 -0.5883224 -3.470061 -1.6424917 1.9863293 -2.4923468 0.39213443 0.3159436 0.6415829 2.4756455 0.4569198 2.3312721 -1.8287268 -2.4749074 2.8554914 7.6018333 1.1745565 1.5443053 0.7167054 1.8489923 0.273708 -4.7675486 -2.7778995 -3.143052 3.9041471 6.3551865 -2.5031376 1.2120929 0.87811667 5.1231594 0.2646544 1.5355031 -0.21627648 6.512777 -4.481862 0.6795898 -4.746988 -1.5200598 -0.95661426 2.3397264 3.327079	(-)-(7R,8S)-guaiacylglycerol is the (-)-(7R,8S)-stereoisomer of guaiacylglycerol. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite.
15606	0.82879865 1.7932434 0.7049191 -2.9516964 0.06096791 -2.3265467 -1.8066561 1.3161153 -2.5810704 1.501958 3.1066396 -3.8630557 1.0513057 -0.57283956 -0.94543284 -2.1630075 0.7387758 1.7394528 -4.3471403 0.547438 -1.7194971 -1.3971149 1.0853559 -4.935593 -1.1789752 1.6247334 -0.14307716 3.5980933 -2.496404 -2.8620133 0.4621832 -2.4615576 -0.57084376 3.5009222 2.6089718 2.6193209 -2.5427701 5.9047008 0.13718235 3.5194259 -0.9177233 -2.3970425 -0.2183686 -1.7011632 -3.843051 -1.0057392 -0.96642613 1.0837677 0.31796366 3.27886 3.2176173 1.0043292 2.365314 3.0392294 1.6360509 -2.0586288 1.2338701 -1.7984833 -0.5518521 -1.5895851 -1.256136 -4.6567082 0.23230162 5.9076715 1.9889488 -0.038466275 -0.11600489 -0.41621163 2.2788935 -0.15582757 -0.36332878 -0.1631616 -2.5982316 2.3539696 -0.8808574 -0.54634905 -1.6232879 3.1711693 0.50277436 1.3570434 -2.9262474 -1.4511039 -0.5782945 3.4219635 1.6466851 -0.28969386 0.5368706 0.7536317 5.2379293 -2.504805 0.8156994 3.3748064 2.4923744 0.59538 0.69220555 0.2620033 1.4638064 -0.0019311756 3.0858083 1.856199 1.9133865 0.67985666 -2.38219 -0.82305586 -3.8766747 2.8521094 0.9843623 -1.4415432 0.9007581 4.5072966 -2.0371115 1.4749645 -4.096936 -0.70364034 0.2655395 0.30081844 0.03835929 1.7809368 2.2623272 2.7846441 4.962761 1.1906888 -2.2954051 -0.6300475 1.9335669 -6.574638 3.5465279 3.588101 1.1870874 3.2426531 5.0966043 -2.635254 -2.6827881 3.0948386 3.0367818 -0.32687825 1.7708979 2.1979306 6.2237897 1.2435433 -3.3540277 0.47152486 -1.3772033 1.384193 5.013327 -6.6403575 -2.4726372 4.278624 -3.3845794 1.5786359 1.0095109 0.3309191 -3.7661674 1.8240731 -2.0694253 1.5073924 2.7870817 4.4597487 6.920045 -1.2355893 -5.775445 0.7416274 -2.5170677 -3.318153 3.3460245 -0.31183258 3.6917715 4.927 -3.526602 3.237705 2.7610657 4.6219115 -0.82901406 1.5546602 -0.84033644 -0.40046674 6.081584 3.2312407 -4.976495 -5.591246 1.3313838 0.47399312 -2.004525 1.1252121 3.4191065 1.2257712 -2.3107517 1.1077098 2.0461302 3.8398428 0.70687795 5.156388 -0.2935953 -0.6848028 -0.23699442 -0.14558178 1.8550105 2.806943 2.158644 0.93036044 -2.9906075 -0.0686001 1.6404945 2.4823055 0.24823888 -2.45622 0.78069127 1.2449834 0.27295658 1.7352616 -2.3436809 -0.39751264 2.1304862 -4.2616997 0.7704072 -0.2451818 -3.4557357 -0.92069435 3.6729355 -0.9334177 -1.0417485 2.6193557 -2.63802 2.722127 -7.7336826 1.2276582 -1.3711333 0.82152754 -3.176048 1.9760183 1.1199523 1.3467577 -2.8814793 -3.0452354 0.70952964 1.433553 4.6152735 -0.16605386 -2.173766 0.2764056 -0.33947995 -0.30667835 1.5632601 -0.799392 0.46334913 0.3844795 1.7391093 -0.7867061 -2.0735126 2.4757493 2.3958843 -0.76749927 -0.98434097 -0.40475652 1.2457999 -0.84772223 2.3541691 -2.5853982 -2.6039505 -2.242306 0.7613139 -2.8839357 -0.8436649 -1.6382132 2.7162244 0.15593705 -0.35099572 -2.6526873 3.1746264 -1.2081587 -2.0549827 -2.403766 1.8992664 1.9233094 0.4654189 3.6037855 -1.5608766 -1.5538654 3.2738242 -1.6146607 -3.9436243 -0.1145187 -2.1187057 -0.34732327 3.9347177 1.7855299 1.9332032 -1.2845263 2.9151986 1.5116177 4.711162 1.3377464 3.7605898 -0.7758416 1.4024092 -3.8715982 1.988224 -0.43732125 1.7047857 3.5071816	Methyl nonanoate is a fatty acid methyl ester obtained from the formal condensation of methanol and nonanoic acid; a colourless liquid with a fruity odour, used in perfumes and flavours, and for medical research. It has a role as an epitope, a fragrance, an antifungal agent, an antinematodal drug and a plant metabolite. It derives from a methanol and a nonanoic acid.
5482465	-3.273211 2.0899103 -2.6934009 -0.7987067 0.05331709 -4.2184114 -4.6139054 2.5347996 -0.14326419 0.6982517 3.5830178 -6.628205 0.9102149 12.010398 4.9094086 -0.7178948 4.032957 0.23697779 -9.8970585 4.459276 -4.4767365 -1.0690181 0.7387458 -4.226232 -1.4193176 -0.6800425 -2.138729 7.1894975 -1.4703175 -1.506906 0.014014274 -0.30103156 5.01851 3.7367363 1.58402 3.639655 0.676319 2.5533087 0.9707888 -1.9095004 1.1879051 1.2259412 -2.3311372 -5.6112924 1.2523954 -2.605068 6.9093895 -3.5804214 2.6195877 2.4493573 3.7664862 -3.0868769 3.0599976 5.156867 -0.7303499 -1.2814169 -2.9479287 -4.505031 -4.224197 -1.7892206 -2.929769 0.8842441 -1.2583799 1.1088743 -1.6986945 -0.2390028 -1.6073685 0.9917977 -0.7761089 2.6459198 1.2435539 0.5983824 -2.071247 -1.1637675 -2.216538 -0.8183247 -3.9054017 5.7564163 7.915917 6.675291 1.2340206 -2.9444575 0.86922926 0.7700842 -1.5647247 -0.18932101 0.43788108 -2.1462407 5.741153 -2.7180462 -2.7994673 -3.8321161 0.6191949 -1.1661648 1.4717964 2.767217 0.10936581 0.01870875 -2.5463817 0.31959525 -1.7819752 -4.4788055 -5.3445873 -2.5661285 3.2438323 0.66082853 2.6242738 -4.1231146 1.1832198 1.7221289 -2.663957 -2.3842847 -4.142373 -1.970916 6.9029856 -3.2922177 3.2849169 0.27481446 3.5760615 5.3665786 3.6783748 -1.2418084 -6.3695326 -0.9339963 6.636956 -5.8587027 6.1721907 2.7124314 -1.3915275 3.5911324 4.173119 -0.55478317 -8.511727 1.1712308 8.795432 3.7531137 -0.6354405 -4.5977445 3.4059286 7.9693 -3.9943607 -1.8421 -1.5916091 4.4118223 6.8347197 -4.5314827 -1.1502426 1.6918633 -6.225896 1.9671552 5.2178383 -1.5925052 -14.1146555 1.0950334 -0.6996125 -0.3143139 4.9978647 -0.035604164 0.35881865 -6.479845 -0.6680205 0.37564117 -4.283597 -2.903219 5.086298 -4.669747 5.369043 3.399286 -0.8272234 -2.0671976 -0.8239068 -0.8501184 5.800079 -3.6559951 4.069885 -2.8139796 1.2199073 0.24021553 -1.5098404 1.2959118 5.398468 -1.1238053 -1.1791682 -2.8881772 5.195056 -3.6332097 -5.788471 3.5289164 -0.63266146 -0.5048344 6.841482 -2.058893 -0.21793559 -1.4658265 -4.706639 -0.7191184 1.2993336 -4.4633164 -1.4392273 -2.1886473 3.3971143 -6.1311984 3.8094084 1.4008598 -0.54264265 2.8534493 -1.151805 -1.9099989 5.512455 2.817944 -2.9187179 7.485171 1.4933045 2.7538764 5.7420497 1.1773771 -0.22533464 4.355075 -1.9309967 -1.1435885 2.471648 -9.353797 -4.481262 -2.1490676 -5.309769 -1.1323346 6.4487753 -4.912595 3.1569471 -5.6180105 1.4439952 6.5276804 2.1374636 -2.0439155 -1.4465495 0.21788865 -0.8496246 0.4202227 2.3601415 0.66071296 2.5639758 -6.3664117 -2.7340782 0.16601063 0.7017916 -1.3708779 4.1649404 1.0427688 -2.3868108 1.5987475 1.5885273 3.169523 5.954765 -0.1762946 -3.9464743 0.29083386 1.8087016 -6.061545 2.4312456 -4.9468837 -0.6194853 -2.3369694 -5.5721126 3.9638765 -7.3416486 1.5950185 -2.7476072 0.5735878 -0.0866323 3.1464486 2.8942454 -2.4063435 1.5139775 8.007255 9.154254 -4.873972 4.2879977 4.091311 0.17985201 -2.5604637 -6.282797 -6.4562764 -6.5702105 4.29413 3.3556268 -4.7323914 2.802741 -0.86123574 3.49365 -2.0132413 0.8621177 1.7715294 6.498154 -4.9992056 2.2723193 -2.3207648 0.004078023 1.6788561 1.5005153 2.0646746	6-bromoharmine is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a bromo group at position 6, a methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, an organobromine compound and a semisynthetic derivative. It derives from a harmine. It is a conjugate base of a 6-bromoharminium(1+).
5281802	-2.6716306 2.1425915 -4.395353 -5.678816 -3.4917643 -9.242741 -6.988272 3.0074058 0.2931405 3.7421818 10.979329 -11.909255 2.3656235 15.797681 9.98419 -2.8539455 9.363596 -1.9649402 -19.592295 1.0578246 -1.5575745 -10.427186 -2.0481763 -9.742901 0.21688795 -3.9348288 0.95620024 15.449917 -4.1680117 -3.62592 -0.5704861 -0.08341389 5.905546 3.2737956 5.2163353 6.526909 0.084153414 3.4098458 2.9697034 -4.8793297 3.5012102 0.253344 -2.8274448 -13.221636 1.7111145 -2.0442324 8.761572 -5.768712 4.0725737 10.889027 8.109597 -3.5463943 7.1807485 10.128401 1.1698332 3.250227 -8.835428 -7.4874563 -5.643867 -5.7803326 -0.60554576 -4.4847474 -1.3399678 6.67841 -4.8946276 -0.20873985 4.5128355 2.277035 0.7244241 7.704859 6.8749094 -1.3741593 -7.1703153 0.6252037 -3.6810098 -4.958314 -11.152905 13.490909 12.226264 7.1456046 -2.7864723 -5.7833567 -3.019898 2.0596051 2.8462856 -0.6783825 -0.79940844 -4.755776 11.972376 -3.6025078 -3.7893672 -5.186465 3.6747816 -0.4075505 2.1414077 2.846961 4.831797 0.80752194 -2.8281446 -1.6938951 2.0547376 -11.643922 -12.436553 -4.1088142 4.204352 4.0866723 0.6639497 -4.8466225 4.7188053 -2.947143 -5.8197684 -1.0015461 -8.1658 -1.8623766 7.2499905 -8.0811 -0.08750718 -0.6429975 5.710064 13.679685 8.644535 0.5792692 -0.2622064 -0.9079165 8.426093 -12.319972 9.744438 7.450778 -7.233917 6.1500216 5.9256425 1.7152877 -13.812194 4.6388826 16.850916 5.2273235 -2.3492012 -0.46140718 12.891293 14.378912 -8.696361 -4.5958133 -5.249512 9.001508 11.982853 -16.493729 -2.1070516 0.35786828 -13.08854 1.7013849 6.413551 -2.5073106 -23.246346 6.0783777 -1.8019793 1.898463 10.456002 6.1880083 5.515346 -11.751984 -9.372661 2.8752778 -1.9776903 -8.843885 10.750218 -4.995475 12.031148 10.173651 -4.57228 -4.333498 1.5804479 7.166785 7.386102 -0.5873311 -1.5494801 -2.4886467 9.067601 6.408092 -5.14433 1.8190973 4.632978 -2.7399304 -12.653335 -7.1093016 7.6894274 -3.238594 -8.17679 4.596294 1.2083108 2.1594174 5.135893 3.8529665 3.5960839 0.85913 -5.9921494 -0.09973395 6.564875 -4.5911784 -1.1042142 -0.45941475 2.3666365 -9.045381 4.2924175 5.306089 -2.734992 -0.75574434 0.5490134 -5.596537 5.835212 1.0938705 -5.9909887 9.358746 0.5277124 -3.7578619 6.059951 1.4933289 3.4773355 5.103398 0.17813714 -3.1624486 1.848868 -6.0096154 -8.142339 1.7073884 -10.564294 -0.034282975 7.6550183 -4.338745 2.88301 -5.675385 5.068018 10.319511 1.133645 -5.0288777 -2.1237621 0.5069065 -2.0536063 -2.3502793 -0.5868381 -6.9088583 1.0137407 -3.994828 -5.3493586 -1.7816191 1.0170012 0.020348057 4.2968726 0.8562332 -2.6232886 3.863916 1.5202119 6.098812 3.7013116 1.1898732 -3.4087 -3.6673481 3.642023 -10.047146 2.259222 -7.5705614 -1.2178601 -11.602435 -7.548391 6.564003 -8.798529 5.340725 1.0908015 5.0171103 2.2230933 6.4001093 2.7105772 -4.008088 2.2574384 14.4988165 10.51039 -0.8854709 5.1352143 7.2888637 4.6117926 -1.1682143 -16.169382 -2.1832 -10.135374 6.294764 8.507171 -8.687624 4.2473383 1.3280767 12.7793045 3.3555436 4.7528048 2.3952837 11.033946 -0.95662713 1.0136981 -8.503669 2.8262255 -0.26514876 2.6967702 4.859848	Piscerythramine is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3', prenyl groups at positions 2' and 6', a methoxy group at position 5' and an amino group at position 4'. It has a role as a plant metabolite. It is a hydroxyisoflavone, a substituted aniline and a methoxyisoflavone. It derives from an isoflavone.
42639970	6.1201825 18.190332 9.251785 -4.192019 -9.207026 -41.650238 -0.59558976 -0.37353706 26.568913 19.86003 9.276953 -18.521921 -19.107523 26.287943 13.642719 -4.0371423 32.6529 -16.754839 -54.179108 27.041542 -14.5031395 -42.58732 -27.059475 -10.394126 -29.471212 8.430944 4.2578387 31.13097 -0.45077768 -21.666834 4.1955028 -0.4640336 3.5746713 26.397228 44.13552 0.8344922 -8.499735 27.8392 -2.9433796 5.2158875 -30.627975 14.522997 18.061224 -3.4685166 -10.867316 -0.5793566 0.81172407 10.531398 -7.609999 40.23349 22.61476 -12.660624 23.161285 3.4182506 30.022972 17.758528 -6.4847465 26.861916 -7.8096614 -5.030426 19.926464 -27.023811 -3.7522337 31.752623 -17.62025 -6.869351 10.450085 12.3201065 2.6717832 -18.195442 -6.3546076 10.2773285 -29.150604 8.486382 8.083437 -15.682782 -28.916927 34.644043 2.5971892 12.354287 -18.918509 -15.551894 -9.193186 16.907183 14.107133 -11.066357 18.574903 1.7922275 26.153517 -9.653387 4.4813833 -3.1327174 -5.3009715 10.561052 -2.980164 -0.3349071 16.495995 10.081905 -8.960969 -10.940523 17.721085 -13.839773 -29.627634 0.88037753 19.238764 15.657829 -10.915036 -9.819763 -0.3255589 21.991962 -22.37333 18.209087 9.162587 -7.397002 33.283703 -20.99648 -7.964943 6.1330414 26.72966 24.483852 20.96201 10.856067 -25.914396 -11.471179 21.315508 -49.90052 38.27736 19.656128 -25.46589 27.285196 1.7298472 7.431697 -34.06224 29.267899 51.420223 16.20215 13.912114 -0.08502816 42.343662 32.839954 -25.452364 0.7931782 8.826912 13.47156 44.109512 -27.469501 -25.555393 33.83404 -26.070633 5.828148 9.371359 1.6589798 -27.375978 10.485685 6.4908385 13.498571 37.096344 25.802229 47.122692 -12.871725 -39.420033 5.9122415 -21.508558 -6.399504 -9.367119 -3.9668605 66.42353 18.974398 -28.363686 -4.9188914 19.423868 29.605078 14.921879 -1.490128 -7.576253 -1.5393686 24.127907 32.483196 -9.946412 0.792448 -21.169897 6.4363866 -30.38494 1.0648252 11.522947 -5.275404 -5.8249526 -10.021415 7.4304585 0.30000502 25.65692 17.85054 11.879053 1.2756019 9.794825 16.518333 16.433897 -0.0041359663 6.3769064 7.6990747 0.55034816 1.5391309 17.36969 35.704174 12.208084 2.499509 5.9564805 0.22615066 5.658587 24.565168 7.6468253 -4.476471 -23.72411 -17.249874 -1.5010773 16.415306 -7.419664 -3.6997771 15.584424 -5.8595257 3.0172184 -8.679342 -9.737824 16.898857 -10.927219 -30.843641 -21.789194 12.567964 11.664797 16.45372 4.032703 8.404197 8.544117 -3.853611 -2.217915 8.2623825 28.213005 -1.5272322 -29.65732 -26.612139 -12.46155 -1.4740683 -10.152259 0.87441754 6.9092803 -0.9289428 0.33030686 -3.8343062 -11.831647 -11.91738 9.999897 10.199129 -16.2953 10.566522 11.983762 27.842531 6.707779 -32.137245 -8.480541 6.4196043 -24.041176 -8.485367 -2.3899007 -3.2254896 -0.58025616 -15.696441 17.823063 4.8474646 23.060383 -9.043325 1.9183776 1.9178675 -0.87217015 18.934935 36.75204 24.136673 -9.665136 -9.861353 6.055245 0.98550516 -15.313352 -9.567323 -0.49697796 -1.9047474 15.656419 -22.850698 -23.686556 -9.934257 34.37985 12.473399 20.502584 -13.520364 51.52111 2.8987591 0.27956474 -43.230003 -1.3072541 -10.134256 22.017454 18.289581	Dianversicoside B is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a hydroxy carboxylic acid, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane.
11188745	0.3177493 8.847284 -4.7747836 -2.9400618 -0.29706046 -2.19984 -9.757742 1.0456396 -1.1428611 6.1952634 6.768058 -6.943421 -1.8259268 12.420931 -2.6113722 -0.7567667 8.382982 -1.6320962 -13.293369 6.9239426 -8.401199 -2.264407 -1.226867 -7.940171 -6.7614098 -0.93160015 1.9492708 11.185802 -0.5192259 -2.6956906 -1.5011288 3.4850953 3.1630764 9.899533 3.7282634 2.2276464 5.5727386 6.008212 -3.9434083 -1.9866953 -5.264057 1.581939 2.3848011 -3.9236557 -6.6596985 -5.2069144 6.128132 -4.7601967 -0.71605265 3.6972873 7.1354938 1.4187939 4.973243 1.2965101 -0.52398956 3.0132384 -0.7696559 -5.621267 -5.45244 -3.3504643 1.662934 -1.0760405 -0.89279056 5.4297214 -1.0391512 0.5264076 4.030044 2.2541552 3.5476072 2.9726093 -3.0188065 4.6654787 -2.6461842 0.8898135 -2.8035533 -3.148759 -3.9528015 8.57101 9.429984 3.896409 1.1247422 -4.944032 1.062963 0.5342619 1.9791327 -4.6656084 1.4130512 0.8997668 13.679391 -5.132474 -5.8084617 -6.677694 1.7593782 0.45257077 -2.4629877 1.8354928 3.7946093 -2.271953 -2.4504561 2.9486213 2.9626493 -4.8213234 -5.587845 -2.6177585 2.3495154 4.801554 -0.6701814 -1.7728038 -2.431992 8.824702 -7.15525 -1.4941368 -2.0865166 -3.8827612 3.8740737 -5.6470942 -0.8892609 1.367119 2.8007915 6.749035 5.8770895 -3.8030171 -8.97944 -3.5589445 4.2864866 -10.274918 13.081197 5.77359 -1.3133717 7.7006125 9.024315 -3.6586602 -11.938815 7.4185314 11.368648 6.076904 2.9373844 -0.4199881 5.6464453 7.280833 -3.9896603 1.1285815 -0.7214675 7.0896 8.922953 -10.362425 -6.149671 9.665707 -9.57897 3.3234622 3.744516 -3.277721 -8.244965 3.696798 -2.94792 -2.0072472 9.081702 6.5614495 3.4289207 -6.1470003 -4.9690895 -1.2320497 -7.364354 -1.7142951 -0.63087523 -6.5570574 14.367775 2.761037 -5.782775 -2.6557233 -0.9961928 -0.39682245 9.902921 -3.1811223 3.652126 -7.2329035 8.042586 3.4308493 -3.0014408 3.0687783 6.9259634 1.1182032 -3.7876468 -3.3498604 6.9629126 -1.0849365 -4.990467 2.6281428 3.7090766 1.7776374 9.707015 4.15954 0.5031334 -6.0531955 -1.9250154 -0.6775217 1.3223503 -1.6891941 -1.4537615 4.3475256 0.3727697 -3.0707352 0.6345173 6.141341 1.656944 4.000558 -2.5541568 -3.0371492 5.4972343 5.7675753 -2.5988388 4.8045974 2.2560775 1.8448932 6.9536285 5.4673777 -3.4802172 3.2336476 -5.165125 -0.48432112 4.974717 -8.764763 -7.056798 -2.5164206 -8.773476 -3.672721 3.1690137 -2.879613 2.0886872 -2.4538438 2.9237165 10.086835 2.831528 -4.7966466 -1.5701075 5.596415 0.84100837 3.0689688 1.5605891 -1.8801514 0.33285615 -4.1771374 -3.2379818 4.4190035 -0.88309604 -2.8633451 6.7333837 4.162619 -4.443071 -1.1730392 4.3687124 6.2429767 6.918726 0.45842758 -8.1541605 2.52956 5.3046618 -10.426357 2.1803365 -4.5325823 -2.6752765 -2.299193 -6.5287623 0.93784446 -5.835934 -3.2397223 0.009870589 0.21545309 1.8351569 2.1747763 2.1132097 -1.4579761 4.298379 5.8179398 15.440972 -3.6803122 1.4097457 -1.4502549 -0.7415477 -3.9415205 -10.942127 -5.867685 -7.3787365 4.1504464 4.3909955 -5.156302 -1.640841 -5.144698 4.8950844 2.4314032 2.0784898 0.9931096 11.840427 -2.454258 4.7670417 -10.345541 2.2520752 5.2017264 1.4219775 8.2976465	Bicyclopyrone is a member of the class of pyridines that is pyridine which is substituted at positions 2, 3, and 6 by (2-methoxyethoxy)methyl, (2-hydroxy-4-oxobicyclo[3.2.1]oct-2-en-3-yl)carbonyl, and trifluoromethyl groups, respectively. It is a broad-spectrum herbicide developed by Syngenta and used for the pre- and post-emergence control of weeds in corn. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of pyridines, an aromatic ketone, a carbobicyclic compound, a beta-diketone, an organofluorine compound, an ether, an enol and an enone.
134692072	-1.8767843 20.97229 9.817132 -13.36368 -1.0788124 -40.509476 -2.0938365 4.888676 9.643063 12.005422 11.167933 -17.166132 -13.006978 4.4524207 5.9075007 -7.5008564 9.078563 -8.102757 -51.78092 20.487667 -18.046492 -34.40819 -19.983902 -24.66993 -17.087116 13.283717 9.616124 21.771635 -5.206603 -20.1193 7.431301 -14.158106 1.1127144 24.258108 36.135693 10.841917 -14.294148 33.364643 -0.9190649 9.639261 -20.810146 -2.0158203 -0.50751925 -2.092913 -18.232397 -0.059036702 -4.659436 17.713417 -6.9440465 42.585636 23.507206 0.45815495 24.251293 11.787707 29.503675 -5.4139204 -1.3495691 20.343674 -5.3313046 -10.1219845 8.32427 -26.846083 7.36574 28.674576 -5.860536 -0.009874754 12.142819 3.321795 3.494886 -14.192328 1.3107183 7.1223283 -26.815166 11.144988 -4.1083207 -8.172252 -30.24793 25.052952 2.3445954 8.8100815 -26.949186 -15.63275 -7.418385 16.099535 14.46516 -8.877793 17.872416 9.372459 31.308704 -10.721806 1.9522969 5.4736166 5.1791697 7.0345125 -2.5138445 -2.016902 15.797685 4.11525 1.6285458 1.5823072 24.595644 2.7460454 -29.978195 -5.6052017 5.530411 9.994504 -5.7843895 6.042361 5.2030807 22.179379 -19.493296 11.590545 -6.8938656 -5.81751 27.582254 -17.287708 -12.6839485 17.165611 25.2215 25.382671 27.000383 11.363245 -26.660347 -6.2736807 20.40801 -48.716522 36.25802 31.522327 -19.869818 22.49261 13.889316 3.8592982 -31.481895 34.207596 45.55313 0.41518068 10.0177555 -2.8770046 48.97402 22.23973 -20.294388 -0.6618117 6.8493395 16.665781 50.180046 -37.510273 -18.542454 40.80661 -29.656628 4.009628 13.539882 8.568678 -27.817951 12.1035595 -2.1268682 12.089866 38.211437 31.558887 51.53063 -10.329723 -44.208138 2.1518722 -22.503555 -11.10579 18.0777 -4.0301876 54.548603 22.199593 -26.648186 9.968113 16.737686 30.86331 13.947736 -4.507187 -10.741223 0.50356007 46.309643 34.091595 -22.374104 -22.182884 -15.4747925 3.6311255 -25.455944 7.465282 12.872165 2.6957994 0.37805453 -10.591705 15.162631 10.846549 17.305681 25.62966 3.1146662 6.2648506 3.233932 14.780457 9.765302 10.7998 11.860837 4.4116063 -5.8629684 -1.2970246 14.022844 26.882751 11.90144 -10.649699 0.16681099 -0.94412667 1.503624 13.364724 2.1420908 -5.552708 -5.461315 -16.030527 -5.114497 14.830278 -13.5720625 -4.6264133 20.486837 -12.296368 -5.891041 9.655301 -9.271999 24.212944 -32.779327 -11.079749 -22.916286 10.59753 -4.3812737 21.266014 1.1196595 7.163465 -3.8298166 -5.532072 1.9591444 0.16002476 28.634306 0.29660854 -32.617363 -14.195169 -3.157213 -4.063111 3.7670135 -9.145507 20.55402 6.142336 2.1437318 -14.206411 -11.730881 8.128932 16.913326 6.070113 -10.39959 13.977492 11.549602 6.454319 11.032134 -30.150486 -17.556974 0.91087943 -7.165868 -19.439589 2.2107346 -7.471058 10.552892 -6.46835 15.07459 3.6111777 29.446957 -12.20473 -2.6495478 -2.5337906 0.24909118 5.6474733 28.63389 37.55991 -9.128531 -14.585569 19.708332 6.7404037 -7.4611387 -0.66584164 2.3417602 1.4035172 29.892157 -9.040622 -9.605761 -5.016325 29.26107 11.362222 23.557703 -11.30745 41.117455 -7.791405 9.118481 -38.20113 -1.1115564 -6.5813813 21.065628 14.139712	Ganglioside GM2 (8:0) is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octanoyl. A synthetic modification of the natural ganglioside GM2.
10057320	-0.88064563 29.994492 -2.7260013 -23.168592 4.816097 -38.535904 -12.866888 14.140486 -2.668653 11.560132 13.4731045 -29.763086 -3.435416 8.462092 1.8608117 -17.866879 1.112863 -7.9868307 -53.356724 22.609571 -25.256414 -28.033817 -17.414026 -28.398376 -21.049234 10.992514 10.727935 21.365702 -10.3474455 -23.531172 6.897231 -7.2632413 3.690304 30.945387 26.891745 14.074178 -9.406679 22.772419 1.8719755 15.486476 -17.344725 2.4687026 -12.738381 -4.8836374 -26.403204 -5.3689866 8.127422 4.553425 -5.2991667 32.911324 22.098003 5.7036285 15.53079 14.599553 21.435722 -3.3338087 10.646337 3.705382 -10.173545 -15.051733 0.35021567 -19.971949 19.1767 19.401112 -19.419882 5.6665416 15.330519 14.638268 -7.2318406 0.9693407 3.5542967 20.98307 -35.79458 -1.2399195 -13.5754595 -4.6282067 -32.454334 15.159825 12.243532 30.526936 -23.803568 -19.529572 -9.3383465 20.992186 12.911681 -7.3449206 10.483735 13.634155 31.23195 -8.54003 -18.089828 -6.648903 -6.3299255 14.255192 -5.544809 1.0302749 9.407055 0.9008349 -8.914847 7.1574726 18.813738 -6.6082377 -26.030512 -11.066126 12.195674 -6.9336677 -2.4308586 0.36859766 -1.0332612 19.281782 -19.936554 -9.230352 -21.630102 -3.8114934 28.88604 -17.082365 7.612862 16.70544 12.688261 29.640427 23.943125 -5.2264404 -30.814054 -2.6040082 20.120552 -39.605583 50.626 28.489346 -11.367464 20.028818 30.952448 1.4192256 -31.900534 31.494059 43.75409 -3.3143394 -3.9387462 -7.2626495 44.043007 21.09864 -15.335183 -12.423315 1.6979327 22.166388 43.239353 -37.00709 -14.949031 34.10703 -41.025852 3.913532 23.68017 2.626795 -30.50271 11.854664 -5.945026 2.5609536 38.08833 21.457457 32.7624 -27.343021 -30.107725 -2.0772529 -23.74647 -19.486765 19.170229 -22.376682 56.848797 19.970778 -14.113061 -1.7384853 -5.430704 15.211662 23.382298 -3.4799223 -1.0368652 -10.699906 35.21697 29.940512 -23.996565 -30.181728 7.252323 -4.7721415 -17.792355 -0.38400057 23.018581 1.6363463 -6.295245 -0.49349526 14.620837 9.109475 38.845234 19.412424 2.6571174 -4.230654 -10.650631 3.7466621 7.9017644 4.3416147 7.0786247 -6.8018737 -4.3287506 -20.26641 14.770729 27.695055 0.9649836 -2.1030724 5.6351857 6.6025434 20.643671 17.930477 8.810374 8.020789 3.599135 1.8447995 5.964635 24.765873 -14.681821 7.6108623 8.51433 -4.999947 2.8503337 -13.144706 -15.978489 11.956549 -35.62128 -6.2349696 -6.3363237 -4.7431607 -7.7595525 9.96706 -4.1851335 17.859442 -13.850797 -12.53991 7.1018906 11.07931 23.437693 -1.6607562 -4.2977476 -2.6114824 9.072892 -4.991386 -3.6370742 -6.24939 15.727969 -5.1733646 5.7623377 -7.518431 -10.10949 7.135009 25.04478 11.221782 -2.548826 15.077912 -6.661464 13.649219 18.86445 -27.208359 1.6804032 -7.4405932 -2.877503 -23.411106 -9.461011 4.332403 4.9758015 1.8600862 11.620173 18.760872 23.75328 -3.3446796 -6.160371 4.93594 10.655555 12.326029 38.314693 -0.33419734 3.7955313 -5.6784015 0.13776615 2.5889683 -10.330386 -10.83072 -1.813393 11.212753 29.241297 -12.134916 0.69171834 1.5737075 16.722923 -11.962575 27.944008 -10.023126 28.001253 -14.788382 0.71517634 -39.924114 1.0585414 6.44947 11.901301 11.723441	Bleomycin A5 is a member of the class of bleomycins that is used in sclerotherapy for cervicofacial lymphatic malformations. It has a role as an antineoplastic agent, an apoptosis inducer and a bacterial metabolite.
6326668	-3.2336872 5.248625 -11.672063 0.44484985 -11.762953 -9.033972 -9.166006 0.885229 -0.008815885 9.911998 5.4845605 -14.481539 -1.4186692 24.153286 -0.495107 -1.5639083 15.188931 2.6736329 -22.569298 9.364713 -11.204868 -10.023438 -9.812829 -8.827445 -10.441162 -1.2923541 0.4510994 22.90419 -6.3814864 -10.657722 4.427524 -4.4098625 2.7766209 16.61603 16.52508 3.3679686 -0.33054388 -1.1935489 -9.63759 -2.192852 -3.5118978 7.151029 5.551573 -6.983051 -6.8101587 -10.504301 11.463577 -2.3763385 5.2036424 9.979353 12.748682 -6.7050786 10.347007 2.9171867 -1.0572098 4.3774414 -3.327021 -2.1627986 -8.309902 -3.7545285 4.3320227 -5.2181187 -3.540141 18.484571 -5.04173 -3.6523898 8.471747 12.096461 2.6316652 -0.78663796 -5.9796977 7.1352572 -13.505976 -2.710842 4.0499663 -9.359519 -15.03254 20.773783 14.647569 15.657937 -3.3505685 -5.8895993 4.8574195 16.361921 2.7603219 -6.457866 11.228845 -7.566605 26.77655 -16.351429 -5.129982 -5.652765 1.1646519 3.152907 -8.928717 15.202037 2.6404195 6.738626 -0.75934225 -2.3949418 -0.24408537 -14.937077 -15.858627 0.15078428 15.653724 5.236007 -2.49003 -9.677006 -7.484766 17.152187 -9.836171 -9.00847 -12.273745 -10.468145 17.240843 -8.577901 4.7127485 4.616814 12.09334 11.977741 1.5922928 -2.4558253 -10.67585 -1.2513578 15.093551 -23.175894 26.191456 9.528177 -2.4404998 16.472395 13.450541 -2.0111775 -22.313143 10.898247 23.110985 2.4747314 9.53286 5.899554 9.730402 17.938915 -8.699408 -4.3404813 -3.0907383 8.183601 19.222889 -6.2164593 -10.314456 16.121593 -14.861777 -0.032339662 6.6503797 -6.843332 -29.825895 5.6322474 -1.8413935 -8.807415 14.314728 6.1295238 11.228089 -15.611162 -11.805189 3.56405 -23.284891 -5.6158476 0.10590309 -8.929203 27.755947 17.561392 -12.810358 -12.19327 0.90725154 12.410569 13.254711 0.1665645 -2.5635908 -11.330671 7.9065294 19.80821 -9.763319 6.8419833 4.9059644 2.0675082 -10.561926 -5.7389817 8.518863 -12.576402 -5.301173 10.3077135 3.0774877 2.0440032 13.869882 4.3289194 6.821324 -3.7118115 0.8377684 4.088404 3.5758927 -1.6515262 2.2965662 8.326574 7.1556396 -12.679483 5.9084415 10.944731 2.6713986 9.468267 3.4024649 -10.536079 3.9671807 5.4845896 10.3577385 4.0467434 4.0282125 3.3015969 6.5326166 11.067172 2.6898417 0.99547374 -8.039197 -3.550126 9.971494 -23.885792 -8.127894 -3.622366 -17.420834 -9.541497 0.74424976 -6.7116494 -3.277888 -3.3843565 4.3151765 8.172781 7.6216803 -2.5436895 1.0568461 0.9417582 3.6966465 0.051933248 0.4003868 -8.209978 -4.47763 -12.065096 -7.35406 1.1585544 -2.7712295 -3.5101206 5.956961 1.0105 -8.871183 -5.3042965 15.720844 13.760718 2.3176274 4.5821033 -7.210872 7.5682178 9.62537 -12.696301 -0.61033636 -4.9546723 -9.039238 -3.361772 -19.328768 -0.62710017 -14.812583 -1.1598648 0.944606 1.5735056 10.323349 10.676183 3.086771 -13.192435 -3.571211 11.209943 17.741335 -11.642166 2.059846 5.235716 -5.240879 -10.268313 -25.048092 -8.157413 -13.330213 13.624723 10.529541 -12.969257 -7.9968176 -0.5392824 16.798656 5.0063972 1.6150684 -6.822192 28.55024 -7.398941 -2.6480541 -22.653114 4.5593896 0.7077724 -2.7921653 10.896964	Apratoxin A is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton where the isoleucyl residue carries an N-methyl substituent and the side-chain adjacent to the lactone is tert-butyl. It has a role as a metabolite and an antineoplastic agent. It is an apratoxin and a member of 1,3-thiazoles.
10897265	4.1783323 8.455706 4.5560083 -12.91571 1.8562748 -8.723005 -6.0393953 9.114231 -9.1805105 6.3846993 10.829759 -12.739427 3.0630295 -5.905582 -3.2093558 -6.9822545 -0.35043308 10.640953 -16.162298 -1.1318448 -7.8302627 -4.524483 1.6361465 -21.118567 -4.178886 11.415422 0.7401457 15.087379 -10.148469 -9.694317 2.1369998 -9.385149 -3.1343572 9.268969 13.068332 9.712402 -8.416242 23.261068 -2.6838977 11.956371 -3.8549879 -14.815073 -1.5767452 -5.67265 -17.049665 -0.15265572 -4.479358 7.062031 -2.1442966 11.842375 12.671509 6.937812 10.145593 9.223583 7.8067913 -12.475015 2.5666096 -2.2581644 0.15459569 -5.3781953 -3.401968 -18.17665 1.3555539 21.609207 9.4436655 1.7392879 -0.034211367 -2.4887013 7.948118 -3.733788 -0.34334973 -2.1222568 -8.4805155 9.938448 -4.3442583 0.83375967 -3.2179985 11.431445 3.221183 3.128787 -11.655205 -2.516509 0.550569 12.339554 4.359356 -0.052931964 5.936136 6.3095193 21.41981 -11.566913 5.104419 10.234437 10.188092 -1.84611 0.85883886 -2.1293845 3.8016195 -0.3433636 9.718095 11.449695 9.324115 7.0590796 -8.899073 -1.6652768 -16.157269 8.603096 2.9631252 1.5465674 5.9536943 15.536656 -7.391869 8.450375 -14.643476 -3.5265262 1.6044985 0.04096538 -4.6915627 7.3526993 10.654318 15.329492 20.069592 5.606242 -9.448732 -1.6163726 7.696779 -26.501486 13.098723 19.676332 2.1975696 12.4225025 19.479279 -11.7077055 -7.240754 8.272626 13.397758 -4.000491 6.961834 5.707466 23.36501 1.3666964 -12.264852 1.8507488 0.39628696 7.8407197 19.180439 -26.889679 -8.423797 18.744642 -14.746358 2.5866075 4.876169 0.3469139 -12.642258 4.723259 -8.562257 6.3326283 10.317426 18.327694 26.797482 -2.5458155 -19.019844 3.9801774 -9.4713 -12.914242 13.008473 1.5705414 11.071216 16.395794 -9.3392725 13.566398 8.252293 14.934275 -2.8713138 2.708795 -4.7143064 -0.91199255 23.847815 9.263255 -21.085775 -21.18592 2.2068734 2.2370594 -8.573737 3.0991535 12.112481 7.694471 -3.7123413 1.8034071 9.054095 14.812431 3.6983056 22.974195 -3.7700727 -0.9274381 -0.37255934 2.0675347 4.0393906 12.272356 8.81946 3.6548629 -11.516087 -1.2203732 6.2031846 6.571724 3.632996 -12.510698 1.6140014 0.30762458 0.41299444 2.337586 -8.426045 -1.0095702 9.42047 -16.33718 0.6696957 -1.8488433 -10.90067 -4.474192 16.626684 -5.934648 -6.0650945 11.900061 -10.152656 9.697853 -31.599537 4.9257274 -9.258811 1.5304329 -11.381006 11.759211 2.7383242 4.022898 -9.202696 -9.794909 2.388751 1.9922004 20.968534 -0.056985766 -9.243152 0.23560889 -2.0645266 -4.6367426 5.9523897 -4.496481 5.228958 5.785919 3.7634492 -3.6411402 -6.951634 14.463367 11.163479 -1.8680282 -2.9533484 1.7289947 4.060719 -6.0685325 11.5570965 -13.030539 -11.464286 -7.057678 3.456494 -10.582132 -0.6428513 -7.5685196 10.364819 -0.21218649 1.0517049 -10.272668 13.312028 -6.2427344 -9.069374 -6.60186 2.7365198 4.8240623 2.1036663 21.255404 -7.302799 -8.03092 12.906574 -7.171969 -9.591703 -0.26453692 -5.6937323 -3.903766 15.106664 8.353683 3.376704 -4.6303344 11.50652 9.986053 14.598075 4.3823247 11.504772 -1.0336982 7.4923415 -12.610308 9.339387 -1.03905 6.685863 9.242412	2-oleoyl-3-palmitoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol with oleoyl as 2-acyl group and palmitoyl as the 3-acyl group. It is a 2,3-diacyl-sn-glycerol and a 1-palmitoyl-2-oleoylglycerol. It is an enantiomer of a 1-palmitoyl-2-oleoyl-sn-glycerol.
42609798	4.8297963 13.596757 1.2975092 0.32467142 3.8373654 -16.945967 -0.3535552 8.901525 8.145007 5.7037215 8.402735 -7.834833 -5.238142 9.3585825 1.6026686 -5.312665 2.2779355 -0.6699197 -18.262743 8.616199 -9.657544 -10.215709 -11.120789 -2.8540483 -9.612438 2.7170024 -2.664433 7.127042 -2.9290574 -7.6593585 -1.7985559 -0.0061940104 2.157721 6.3368244 12.644313 1.7397164 2.1541734 6.473654 -0.4119339 -2.7860038 -7.993526 4.793989 -2.179198 -4.5901046 -8.76501 1.9188166 5.1186028 -0.040700838 -2.0431705 1.7161517 13.537559 -3.126485 6.7612724 4.1078525 10.730446 -3.3560185 -3.2609906 -3.0909154 -8.888949 -4.78153 5.036284 -4.9300547 4.054803 5.0684237 -2.7872326 0.758249 3.4200432 2.1889548 4.053639 -2.4707973 2.626628 4.570691 -12.117933 4.2361336 -0.6670698 -0.12864631 -12.32804 7.3143325 2.2008412 2.6483822 -2.5165849 -8.91896 -1.8227887 -0.2725048 -2.1604936 -0.60137784 10.5522 6.182292 7.5265145 -4.5514646 -2.318037 -3.1371465 2.8013294 -0.09572082 -6.9790072 0.5679022 10.764471 -1.8010014 4.044226 -0.6451381 6.245945 3.9889996 -10.556577 -1.1254045 0.9679492 -2.025712 3.5432742 -2.335858 4.6730504 10.300743 -9.910699 -2.9741383 -2.8248158 -1.0469235 14.410684 0.23250723 -1.5578187 -3.2745981 9.618803 4.796821 11.801344 -2.1336212 -17.864565 -0.21017803 6.540207 -12.88475 16.055819 10.516897 -1.6796118 11.856419 3.742966 3.3835378 -10.970416 9.125756 17.596283 1.9087812 10.506657 0.5935489 11.975263 9.261854 1.3756531 -2.3508298 0.54849523 5.8480787 17.835764 -6.5882697 -1.5033383 17.538502 -10.748811 2.0804796 11.294521 2.2262318 -16.039732 -2.557566 -0.6769997 6.3742 12.504785 11.408137 10.696575 -5.7394433 -6.12418 0.6001109 -14.290417 -3.3416488 4.6028886 -8.280819 19.837984 4.527792 -10.004206 -1.7344092 7.3520317 6.199933 8.286091 -5.1765404 -1.1717992 -3.5432796 13.435102 4.1979523 7.4309106 2.350603 -4.9101944 1.4564191 -5.745037 -4.111968 3.3950016 -2.2758129 1.992178 -3.9002926 2.4181156 -4.3758497 8.359152 6.1552887 3.0526714 0.65271556 -6.035421 4.736118 3.2193537 -3.6648564 -5.728629 -0.7869849 -6.813533 -7.088654 6.3798127 10.973688 7.1908255 4.44408 0.068613976 -2.3945594 8.046417 8.795316 0.98930174 0.43315032 -3.3001657 4.2598853 -4.2131634 4.593152 0.35439187 5.488343 8.141127 -2.6145215 -3.713171 -10.77446 -3.756461 3.6191943 -5.659139 -9.001847 -4.4099646 -3.7235641 1.6879892 -3.0633812 0.94292706 7.363059 0.87117094 1.1735077 -2.838622 -1.8207351 10.2137 -3.6974783 -3.1952844 -4.4136057 3.327575 -4.000032 -3.5106468 -3.866337 7.5067163 -1.2887118 1.3696082 -2.902165 0.8970337 -1.722523 5.04154 4.2630873 2.8828807 2.20887 2.8820078 9.0944605 -1.4588678 -11.460334 -4.3774095 -0.40262845 -1.664818 -1.5271668 -0.26329827 -0.060184203 4.54455 -4.5930476 1.5851048 1.7352906 2.6445212 -1.2132956 0.4451043 5.477789 7.3089776 -5.032585 14.080786 8.223425 3.6778626 -10.485482 1.0428003 4.8052497 6.142565 -9.014988 -6.639915 -0.5174459 6.455349 -8.529782 -0.13586743 -7.3678775 2.8016775 -1.3096399 4.353463 -2.643656 10.013554 -5.4636726 3.6150599 -7.4971375 -6.054826 3.0350442 3.2370534 5.727942	CTP(3-) is a ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of cytidine 5'-triphosphate; major species at pH 7.3. It is a conjugate base of a CTP.
42013940	-4.3596225 10.382454 -2.679888 -5.7834625 5.983465 -10.857636 -17.434122 3.4467244 -7.5174317 1.8514776 10.124493 -8.895777 1.8424069 9.949473 4.4142556 0.48255116 0.27844355 3.4757087 -14.482191 7.004825 -9.510542 -0.31264144 -2.1712868 -10.862452 -0.20472214 1.4790208 -4.203199 12.192473 -2.8816319 -7.9729156 -2.4739163 -4.1038113 6.07238 4.399806 -1.4145299 7.3461742 6.896769 1.4070948 0.08717607 -1.4280907 -5.9651895 -0.11904254 7.1061006 -3.9945564 -6.290668 -6.316744 12.554797 -8.49791 -2.53495 2.8422437 10.434267 0.86539155 8.279471 2.7412438 -1.6624633 -1.4013237 -4.278575 -7.6733074 -7.8147745 0.22731945 -4.552603 -2.1911023 1.1585202 6.799125 -1.5418537 3.0562148 -2.4500606 -0.55724216 -2.367977 4.998939 -0.20933837 7.2973285 0.17697853 1.783597 -5.3173184 1.7892343 -3.9113953 7.4706454 7.930312 9.633908 3.6253202 -2.3582563 5.4614387 -2.0055957 -5.2697797 -2.452314 4.4728117 0.46452114 13.092113 -2.524913 -3.1544456 -11.604498 2.0789723 2.7128057 1.229745 2.9316785 -4.954368 1.3325691 -9.911818 0.15852481 -2.8651056 -1.517879 -7.3288593 -5.3309746 3.7154243 0.8920317 1.3858564 -4.6354957 0.30401498 6.9907274 -3.183819 -12.517084 -7.946979 -4.99436 7.7605786 -5.708742 6.467612 4.165618 1.4541556 6.399547 2.7689204 -5.045294 -8.889221 -0.6415571 10.472286 -8.543066 8.905618 8.628937 3.668595 0.92746806 7.56757 0.5284231 -11.13458 6.494136 9.712939 6.283148 -4.451675 -5.301802 3.2833574 4.405432 0.56552297 2.5449347 2.6546779 2.5399616 13.462864 -13.905763 -2.3344667 6.120226 -11.254824 3.393086 14.684193 -6.4007688 -14.006408 1.0614307 -0.6564274 0.7117113 5.8338356 1.0425978 0.4592209 -10.924335 -0.47346237 -2.2726977 -9.816118 -6.6666102 3.660674 -6.984829 20.16243 5.2576265 -3.9265697 -2.541599 -2.7031364 -5.767225 11.247854 -2.9910789 6.506928 -9.072839 6.4595447 -5.7064095 -9.697959 -0.68959343 10.909393 -0.12436271 -6.4530168 -4.005053 9.920095 2.2248032 -10.082882 3.8841372 -4.9235177 -1.3198676 16.084938 -3.0130165 -2.2057095 -6.0147014 -6.9875736 -3.7569165 1.0863357 -4.0016747 -1.4342587 -4.0010896 4.343007 -14.881296 2.6738777 2.3628314 2.4340093 3.6039398 0.34787217 -4.1667504 10.73297 2.65842 -3.2893777 10.6497555 5.870486 5.291696 4.9870605 3.2724805 -6.1622944 4.9236856 -2.1451497 -3.8118339 7.7972054 -18.206549 -9.624046 -5.176799 -11.238513 3.1715283 8.533862 -8.500376 2.4896314 -5.760371 4.729253 13.996838 4.529524 -1.9532585 -3.3223317 0.8354481 -0.21281001 2.7495186 0.18495592 3.3331094 1.2345031 -8.76492 -4.504207 2.0568714 -1.2136017 -4.223954 7.93125 -0.38318655 -9.394927 2.0894163 4.473388 9.151093 8.665143 -5.3473315 -7.1587534 -1.3591245 5.4462786 -5.5437593 -1.4599496 -7.9216805 -0.28554946 0.537559 -7.940605 5.186291 -7.922402 -3.3718965 -3.411523 1.0091741 1.7327328 7.828984 2.649577 -4.381416 2.8639178 11.616458 20.505074 -7.6097236 5.998866 5.9512954 -4.818322 -0.25114095 -8.4391 -13.030076 -7.3289266 10.228222 4.576748 0.61476535 6.313853 -4.7894998 3.7520108 -2.0603592 3.436904 7.712954 6.8300605 -7.884882 6.8879685 -2.4626462 2.0935893 3.85642 -0.24868268 2.8418982	(R)-fenticonazole is a 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole that is the (R)-enantiomer of fenticonazole. It is a conjugate base of a (R)-fenticonazole(1+). It is an enantiomer of a (S)-fenticonazole.
6438757	5.708744 8.420975 0.8269314 -6.96021 -2.0073018 -7.1135874 -6.0202765 4.2720532 -9.22855 6.42288 10.938911 -7.7771916 5.160517 1.5662322 1.3911359 -6.061758 5.7064943 3.86995 -13.1241 4.1350226 -3.1355255 -5.787018 -1.1823618 -9.977165 -5.805668 4.2307262 6.375642 11.118807 -6.2715945 -7.6908526 -1.5079335 -3.9674942 -2.860881 6.036012 11.924043 7.6876364 0.4768349 6.8539433 0.7796807 5.900108 0.7909881 -5.0202594 -0.22147577 -0.82732564 -8.066305 4.015481 -1.339534 1.2702314 -3.0003927 2.0962756 7.1406283 5.4729834 3.7982159 5.92657 0.7406795 -3.6023474 -1.9663492 0.6346327 2.3702044 -4.37563 0.75460136 -7.6697083 0.27026546 9.467839 1.5376332 1.4571308 2.874673 0.09126113 5.1827664 -7.297679 6.2751775 0.017791301 -6.6107545 1.2498528 -2.578913 0.91006863 -5.9644566 6.669117 3.2545373 5.0488954 -4.94394 -0.71365726 1.2009684 10.043537 2.1008277 -2.5224657 -3.8593633 -0.3720348 9.610226 -4.7982564 3.016644 3.678969 6.261895 -0.12214731 -1.0935863 1.1772356 -0.8852985 -0.9541865 -1.2598374 2.9449506 4.339132 0.43779647 -5.9972196 -3.016935 -5.4174523 6.0547805 -2.7652533 1.3421329 3.2085907 5.7621355 -4.4918747 -0.062332433 -10.697152 -5.0429053 -0.8037638 -0.16824654 -5.785636 8.089617 4.9196644 9.739874 11.03652 -0.24431561 2.3627176 0.62157327 6.485169 -14.408831 8.818372 10.315191 -3.8052576 6.5936074 8.954502 -4.6014204 -5.3340664 3.356045 7.460091 -5.263499 1.81026 0.35991615 13.278312 3.536053 -1.9681405 0.9759846 2.7046294 5.746875 8.46858 -15.176807 -5.007945 7.5257936 -5.445313 -0.89884675 -1.5228212 -2.0006113 -8.970911 3.347898 0.29793838 -1.462178 0.62349933 8.691584 13.084871 -2.162017 -11.166365 6.750497 0.2916828 -5.2375326 8.272478 -0.445716 4.8185797 10.091139 -3.7168937 4.2354527 -0.8391392 10.239972 -1.0415832 3.5857642 -3.089308 2.8988886 12.436115 4.3809013 -6.574946 -6.6799436 3.914273 0.15682523 -8.809188 -0.12485117 6.417814 3.6792195 -6.0693536 -1.0966825 2.0734382 6.4385138 4.225581 10.991543 1.7810347 -3.372915 3.3872104 5.4611406 7.6887197 2.9814954 6.0610266 1.7532768 -0.08590999 1.6258677 1.2974682 0.75649893 1.2983525 -4.958061 1.957557 -4.4836545 4.7981772 -1.5848446 -1.3865119 3.241339 7.100184 -7.4918165 5.271785 -3.72733 -1.2079833 -6.802548 6.12536 -3.104086 -2.4723885 9.338658 -6.1339803 4.3528404 -13.551099 4.7953086 -6.6854305 1.3975012 -3.7940514 5.754767 3.3655598 2.5541766 -0.86969304 -4.7223735 2.5128486 -2.1546845 5.752599 -4.0162272 -6.4008975 -7.407423 -3.7007465 -1.5534347 1.2398717 -3.822568 1.0245028 4.2944613 -2.7352092 -0.061104357 -4.5617385 7.6073556 7.6222796 2.1407688 -0.7280459 1.9090743 1.5666375 -5.4926805 9.46938 -1.4976087 -7.59062 -5.7262425 4.6552005 -6.7749376 -3.466011 -3.8261046 1.5410669 4.1549134 8.677562 -3.2270281 7.2482643 -2.9207764 -3.9948792 -2.4983783 1.8631337 2.7717848 -0.557784 9.942415 -1.4221579 2.46228 4.972247 -3.8308806 -8.713822 6.48494 -2.8739276 2.0227494 6.443971 5.0579414 1.2620144 -1.7445352 7.2207713 6.2235236 6.588481 2.1503136 3.8206582 -1.0710326 0.8964408 -3.0763986 1.5479093 1.7509532 4.228046 3.5534577	(6E,8Z,11Z,13E,15S)-15-hydroxy-5-oxoicosatetraenoic acid is an icosanoid that is (6E,8Z,11Z,13E)-icosatetraenoic acid substituted at positions 5 and 15 by oxo and hydroxy groups respectively. It has a role as a human xenobiotic metabolite. It is an icosanoid, a long-chain fatty acid, an oxo fatty acid, an enone, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid.
6758	-1.5552908 5.306874 -4.294571 -1.3773961 -3.3000066 -8.563242 -8.868085 0.13360655 -0.09845433 4.7189207 7.5042953 -8.763589 -0.09626585 15.901262 6.340164 0.024127303 8.065474 0.63922143 -12.857186 7.0318336 -1.6967795 -6.2598195 -4.4004974 -5.370076 -4.173624 0.15872306 -1.5413462 13.73243 0.71355796 -1.8883221 5.242505 -3.4254134 5.894335 6.4577274 4.9199038 1.5674813 0.34886995 3.7047868 -1.3978409 -5.046848 -2.9537816 5.469238 1.9727798 -5.952737 5.1574597 -10.5381975 7.459644 -7.78029 1.1820158 6.318265 7.9079247 -6.000779 6.6997137 4.808121 2.1966906 4.1309524 -6.3483334 -1.7528384 -4.1743846 -0.83467233 -1.2427523 -2.9080448 -7.517061 8.490716 -0.75552577 -3.679613 4.0417857 3.6495638 1.9542925 2.283069 1.7235813 0.30553654 -0.81878006 1.3102441 1.6121271 -4.1432767 -11.798803 13.306868 10.202641 7.055158 -2.4640994 -3.8726277 1.3296592 2.1710718 2.5882542 -4.052814 -0.6744142 -7.611914 13.667653 -5.059514 -1.9394854 -2.8471212 -0.4000296 0.39670086 -1.0431855 1.5399671 2.6330893 0.105785415 -1.3665786 -2.7581537 2.0552526 -11.306379 -10.968602 -3.480311 6.2693377 5.4129586 -1.5031885 -8.043418 1.9168885 2.8615303 -3.1663852 -1.5138289 -3.4002056 -1.0954735 10.297634 -5.940826 0.23088531 -0.26697874 6.282482 7.2224855 4.786056 0.91786015 -2.7611463 -1.4983951 9.748652 -13.060305 9.402209 6.02158 -7.131385 5.162929 2.7928748 1.8270267 -12.221767 3.6474986 14.581103 6.5460215 1.1338016 -0.21501786 4.559523 10.281646 -4.1795874 -2.5084424 -1.920189 5.571994 7.7026777 -9.030247 -1.4883281 1.2949553 -9.966209 2.4762635 4.7724338 -2.4320703 -15.501566 4.6798797 0.2044273 0.75957656 8.788246 1.2831829 1.9584692 -8.966662 -8.615243 1.0748758 -2.4431198 -4.633276 5.658717 -2.831109 11.291926 8.050107 -5.7031083 -5.91771 -0.55860734 3.254001 6.574393 -2.1005976 0.019560918 -2.5068755 3.8790684 6.0533323 -2.9861667 4.8512764 3.010258 0.5966477 -9.00713 -4.7067356 5.4608417 -3.1796036 -6.083481 1.5620927 2.707083 1.8175416 2.190905 -1.5429075 1.6874139 1.1658092 -5.2646375 -0.36040157 5.6271935 -4.4839063 1.7529805 2.0654106 3.7251184 -7.0607743 3.3345034 7.0567803 2.400229 -0.22245884 -2.1019278 -3.5930214 4.2352505 3.2694905 -1.1447139 4.93194 0.54570407 -5.763183 3.8170307 4.1366806 1.5391895 1.6511642 -0.4717428 -2.3022923 5.9718432 -8.094167 -6.755832 0.5849908 -6.805399 -3.1689844 4.279138 -2.6052845 0.8089442 -2.6324701 4.873893 6.966507 5.5789676 -3.564127 0.28871465 2.355147 -1.9139973 1.6642787 -2.3192163 -4.85903 -1.0101137 -8.611626 -6.9508595 -0.63815355 0.61935943 -2.8424516 4.7820315 0.07641767 -4.003227 -2.3884997 3.0526168 8.603689 4.6092563 2.9361262 -2.1727312 0.706335 5.2277503 -7.65639 -0.5123963 -5.343079 -4.0264397 -6.531005 -5.302101 1.1650379 -10.50935 -0.41866314 -1.4061232 1.1637198 1.7148393 5.0656133 0.6439883 -5.2823915 1.4225271 9.6301985 10.916761 -4.9999685 4.412443 6.4967685 0.8494989 -1.1193368 -16.353924 -5.61914 -7.6667395 9.810654 5.946641 -7.920139 -1.2829273 -1.9401386 10.443456 1.2889124 0.9882219 0.4340539 11.948553 -2.317914 2.3732858 -8.557875 2.574825 -4.39489 2.0755806 9.408559	Rotenone is a member of the class of rotenones that consists of 1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one substituted at position 2 by a prop-1-en-2-yl group and at positions 8 and 9 by methoxy groups (the 2R,6aS,12aS-isomer). A non-systemic insecticide, it is the principal insecticidal constituent of derris (the dried rhizome and root of Derris elliptica). It has a role as a phytogenic insecticide, a mitochondrial NADH:ubiquinone reductase inhibitor, a metabolite, an antineoplastic agent and a toxin. It is an organic heteropentacyclic compound and a member of rotenones.
121596205	-1.428578 6.671347 0.32269645 -3.9241774 -0.3218025 -14.104435 -1.7639351 2.974067 2.7536435 2.5319052 1.5566945 -4.447622 -2.7867286 2.5051758 3.5014956 -2.4234314 4.140371 -1.714925 -13.958589 7.4672356 -5.1658363 -8.565224 -3.7444637 -7.4509435 -3.113051 0.6091757 2.6553721 5.420186 -1.3001788 -5.026871 -0.79448605 -1.9650551 2.9400454 7.0506682 7.182087 4.0836105 0.54056925 6.4238524 1.8995833 3.647423 -7.757489 3.4884253 0.22564775 -1.4730798 -4.541433 -1.0072458 2.7373726 1.3529344 -2.1623013 11.510088 7.5662093 0.28802967 4.476478 2.8034549 5.8909283 0.1389796 -2.6939986 1.3982458 -3.3693693 -0.7039242 1.3723296 -3.9079287 1.0804411 3.5750532 -5.1496973 2.459495 2.3400042 2.5601263 -0.36521158 -0.49272963 1.6654401 4.501299 -6.84895 2.8037608 -1.8103899 -4.4683185 -10.711938 6.9416885 2.39563 6.2244134 -4.4536552 -7.135624 -2.425665 3.2878623 2.5470366 -3.7978926 2.0083516 0.82849514 6.075385 -2.0623207 -0.82324827 -3.3691227 -0.87045306 4.7468705 -0.29157758 -1.8923002 4.8903813 -0.07436209 -3.6770077 -2.734972 3.312532 -2.428058 -9.203528 -2.4369426 5.2450843 1.7689911 -2.37132 -3.354006 0.77051914 2.0169053 -4.714644 -0.6685357 -0.806417 -1.0358354 8.028433 -6.0064907 0.6283376 4.4201717 4.223114 6.6336265 4.9906383 -0.42293248 -6.5564637 -3.7109473 5.88399 -11.067575 10.118551 7.235052 -6.1286983 4.6749654 3.9118764 2.0859227 -8.889352 7.9155426 13.490143 3.5492263 0.33595815 -4.001784 9.680309 8.21725 -3.526459 -1.9400178 0.78087336 4.1345644 14.539838 -8.960563 -4.074121 7.1011944 -8.2283125 1.943076 8.747418 -1.5375862 -8.671051 2.3450494 -0.73400164 3.1236343 11.102802 3.5020063 8.561776 -6.5736647 -11.692422 0.33998877 -4.3008204 -2.2812512 4.320958 -4.501834 19.196222 6.3668504 -8.085864 -2.5677834 2.2754555 4.41514 6.6942496 0.36121285 0.72865033 -0.7909812 8.6490345 7.1882043 -6.129468 -1.5982248 1.8596976 -1.31697 -9.718007 0.5808388 2.9889677 -0.80409163 -2.9185104 -2.0360863 0.47620523 1.1989869 7.4207397 2.640337 2.3169653 1.2651315 -3.850628 1.5988548 5.4676495 1.7531729 0.23434648 -0.34917146 -2.5159185 -5.098106 3.5563495 8.794549 0.5210033 -0.48707366 1.9946125 1.5173314 4.468035 6.506218 0.7346684 2.2019055 -2.3344297 -2.2062993 2.557006 3.6257577 -4.9521713 -0.2103396 3.0606942 -3.4100997 -0.050796524 -1.862665 -5.2986627 3.7111077 -6.0001526 -3.1228962 -1.2626088 2.4651241 0.5496881 0.2614549 1.8887483 5.7103415 -0.88477 -0.6263162 -1.4837987 2.4225821 4.120721 -0.27684906 -5.102614 -2.8283656 -1.014037 -2.3775213 -3.9312844 0.555714 2.9587445 -2.4650772 1.9250576 -2.430507 -4.159615 0.62261575 5.727464 4.5272446 -2.5308204 2.1668866 -0.17008018 4.0728087 3.4138296 -8.791231 -0.5804632 -0.98507273 -2.734071 -5.381512 -1.1607238 0.7209121 -2.4738095 -2.1340916 2.83821 3.202367 5.445066 0.6189224 0.95027757 -0.06507848 3.0913553 6.9503875 10.151698 2.7190042 -0.59054154 -0.93203247 1.7562096 2.050615 -5.0492587 -3.844607 -0.3697409 2.356761 6.0126467 -4.593668 0.5251417 -2.8979952 7.3918657 0.49993888 6.231981 -3.7999172 10.386155 -1.7768943 1.1125792 -9.708732 1.7187673 -3.143717 5.7889147 4.529753	Salicyluric beta-D-glucuronide is a carboxylic ester resulting from the formal condensation of the carboxy group of salicyluric acid with the anomeric hydroxy group of beta-D-glucuronic acid. It is a beta-D-glucosiduronic acid and an O-acyl carbohydrate. It derives from a salicyluric acid. It is a conjugate acid of a salicyluric beta-D-glucuronide(1-).
7057970	0.38335928 5.6779575 1.9482685 -3.5969305 -4.93871 -8.9872265 -2.76082 1.6028699 -1.3681804 0.951198 5.010254 -5.3555827 -1.2294312 0.76609385 -1.7045517 -0.7856525 -2.8855734 -0.9806974 -7.547921 2.9601836 -7.2130013 -6.695631 -2.5674016 -4.9136515 -3.1866333 3.0876584 2.6185622 2.8338287 -1.5527517 -5.8748946 -0.8102693 -5.583523 -0.9560977 3.080375 3.8393073 3.313676 -1.1779257 3.0066116 -2.399498 6.7883177 -4.3812943 -1.1755385 -0.96292543 -0.70468265 -2.2083194 2.3333364 0.14167926 1.746578 -3.6034799 3.1888738 6.2797503 1.4468468 1.2561561 2.4562926 4.221579 0.92248386 2.651685 2.035449 -1.721349 -0.28065354 0.0020336956 -3.5901155 2.6031783 2.7541006 -1.4553171 0.992223 3.9675527 0.28586835 -1.179323 -0.10011229 2.7387779 5.111903 -3.9784853 -0.8886076 -4.6682405 -1.1727335 -3.748967 -1.0156852 -0.13293308 3.6867423 -3.385825 -5.0703344 -0.67216104 0.8457495 1.733535 -4.8506618 1.210375 4.992235 2.6878874 1.9743876 -1.0312896 -2.668794 -1.4970175 1.927842 -0.43239963 4.2617574 1.0811299 0.026451722 -3.8624063 0.44444573 4.008103 -0.69399565 -3.8369029 -4.5866446 -0.2574603 -3.7913308 -3.5629163 2.692684 -0.6348083 0.38789153 -1.1540455 -4.511935 -2.4556017 0.44637847 3.6969748 -0.9873425 -0.5659128 1.2690879 3.29533 2.180629 2.8904767 0.10263724 -4.8881755 -1.3288345 0.8065398 -2.249561 4.3660336 7.585135 -1.6956882 -0.17448322 3.6509476 2.136073 -4.722082 1.8350319 4.9499793 -0.62632525 -0.5137592 -1.9348639 7.4123893 -1.1499368 -1.6137935 -0.91124654 -0.25352246 4.7526836 6.3482237 -5.955777 0.40058118 1.6711009 1.2641306 0.22112158 0.028119504 0.7829217 -6.331689 -0.4496979 2.8986518 1.4279897 4.977081 2.0540247 2.699615 -0.61039215 -4.528821 1.586622 -0.19364989 -4.161259 1.3867846 -2.806227 6.262369 -0.2772518 -2.0171535 2.2151408 -0.99560463 4.603898 1.4357078 -1.280987 -1.7123932 0.28144544 6.568112 5.969553 -1.5423541 -7.3167567 1.1656635 -0.6618465 -5.8176875 2.0902026 0.66279215 -1.2677066 -1.9956462 0.41715235 3.3947814 3.062999 3.7064674 5.6577864 1.9525551 -1.2570107 -1.1904904 2.0525455 2.5083146 1.5842975 -1.082483 -2.7983394 -2.455358 2.021778 2.5463784 2.4033039 2.4937935 -0.70186657 0.8401933 1.023206 3.8015506 1.377991 3.36586 -2.0448883 -0.91364074 2.5037825 1.0881945 2.0893729 -4.1252875 -0.75731903 2.6788118 -0.583726 -0.6411779 0.9203225 -0.8366271 2.3904452 -5.9451284 -1.2057323 -0.9795972 1.7539103 -4.2776866 3.420711 0.316501 3.807204 -2.108622 0.080728576 3.699604 -4.1311755 1.8462327 -1.4925036 -1.9177222 -1.6629583 1.3024042 0.02859246 0.2978583 -1.2769756 5.6395965 -0.68803686 -1.985045 1.0044345 -1.8478457 1.6089659 4.5327277 2.8744152 -1.1411679 5.0503893 -1.3563932 -0.28621626 2.7355797 -2.3812127 0.82840097 2.116704 2.9331915 -2.9756005 0.17108476 -1.1068579 -0.84850407 2.3042269 2.1680076 0.51860577 5.1050534 -4.0957217 1.7650993 -0.40000975 -0.8939558 3.1441047 6.628722 3.7353306 1.4316354 -2.9157822 -1.8069332 -0.39749902 -0.98300123 -0.33597404 -1.2472262 1.147737 6.8655996 -0.74724364 -1.5394707 0.76352024 3.4017715 1.7233095 6.0837083 0.19197802 5.4346952 -6.9297495 -2.149491 -5.244067 -3.6164284 0.84259194 5.4298983 1.5597053	D-mannarate(2-) is a mannarate(2-) that is the dianion obtained by the deprotonation of the carboxy groups of D-mannaric acid. It is a conjugate base of a D-mannarate(1-). It is an enantiomer of a L-mannarate(2-).
70678942	8.619622 4.7981095 -0.093156815 -4.5927505 -5.3879814 -1.1929033 -5.420978 -1.4987438 -0.010112345 10.995301 12.935152 -12.023996 -4.203046 13.744387 2.4748318 -0.5425521 15.402104 -3.391567 -9.543252 4.698701 -6.753709 -12.645765 -10.565027 0.19047686 -11.523527 5.1688824 -0.74212235 20.75142 -1.2299106 -9.09398 4.3587894 3.9770746 -4.5498295 7.5452185 15.406005 -0.84560615 -2.7484057 6.177847 -7.6225758 0.59124225 -8.239951 2.2682543 17.951641 -4.180529 -4.544125 -1.0531474 2.2392275 -0.9105998 -2.0059373 5.8466234 6.44483 -6.532858 4.9397335 -0.37758952 1.5493777 10.945663 0.924126 10.713545 -1.3276653 -1.7399148 8.687642 -11.683433 -2.224102 18.180502 -3.9853654 -4.2888017 3.7579868 3.988866 4.104358 -6.4392967 -9.687993 0.61031765 -9.5716915 -2.3520722 6.2023544 -5.7834306 2.23668 15.116431 4.606378 5.0877104 -4.7401133 -0.87529165 -2.0103736 11.093447 4.084269 -7.3255553 5.674708 -7.1411104 17.165787 -4.8927546 6.5922093 -2.546386 -5.453816 2.4241974 -1.498616 8.6953945 -2.9616768 5.8457665 -6.270829 -1.7206774 2.129755 -12.74555 -8.350644 2.9618864 5.5206013 8.723688 -9.954297 -10.5944395 -6.0406823 12.418154 -11.2268095 6.8577547 3.4237473 -1.5335052 9.193735 -8.114504 -0.73244417 -2.4136622 7.1735096 12.868196 4.639644 7.4132495 -5.3048096 -1.8958734 10.994866 -15.4108 12.931602 4.476091 -4.1302943 9.644782 3.7408295 0.20206255 -12.986425 2.678545 8.900911 4.6939707 6.080411 5.006058 13.925937 7.469932 -10.124989 0.50922304 2.3338475 7.084175 0.44322547 -9.45949 -9.6275835 8.096541 -5.3640895 -0.38903993 -8.4758005 -2.9508028 -8.178664 5.1408668 7.8514442 -3.2486317 5.025497 6.5799904 11.337929 -4.8706555 -6.0907674 3.2337158 -8.843286 -6.503851 -16.37539 0.7949884 10.881682 3.3328652 -5.8687153 -4.256762 0.53387654 8.197801 -0.9928042 1.4780194 -5.8487225 -5.227649 -2.722787 10.55175 -5.5535126 -0.6440112 -5.555813 6.965666 -8.711114 0.7776604 8.134215 1.0828247 -4.291074 1.8818475 3.3790412 4.4931164 9.43178 8.643956 5.3137527 -9.683489 5.838423 1.850745 8.482722 -0.86485994 3.2326245 5.4109344 4.4554815 4.881041 7.471504 11.989251 5.5262246 5.2898374 7.237722 -0.22433017 2.2858598 7.527216 0.12706994 -3.60554 -8.929874 -10.756894 3.453814 1.5624003 0.4442575 -4.817719 1.9469739 3.453236 7.77022 -6.4633913 -7.301024 -1.745124 -0.43271908 -11.5058565 -5.4643817 2.5653076 -0.5653378 11.503469 -3.3472042 -1.1764562 4.062304 -4.2043457 3.6442564 4.027312 5.901685 0.031028686 -2.299667 -12.659952 -8.139844 0.22964488 -5.9965334 2.4827273 -8.516456 -1.1426313 -2.231617 9.042841 -6.227792 -5.9057646 3.2617464 1.4102303 -2.315003 2.7536125 0.48003948 11.674871 7.436495 -5.902953 1.6230327 -0.19234008 -10.344443 3.58267 -7.9718723 -0.26565573 -4.218098 -5.4542603 3.6291525 -3.1320996 8.922541 -3.0613966 -1.0479883 -4.286684 -5.363357 11.201452 10.459206 -0.49334034 -3.5899103 0.47005132 -3.2830343 -10.075857 -14.573418 -5.0607944 -0.33192462 0.023008391 0.71032435 -7.889104 -16.5204 -0.47244507 13.883267 6.882393 6.6355314 -1.1791036 16.454525 3.4399915 -6.7942834 -17.911488 0.9268432 -3.8896265 1.8238318 9.069498	17beta(H),21beta(H)-bishomohopanol is a pentacyclic triterpenoid that is hopane in which a hydrogen attached to C-29 is replaced by a 2-hydroxyethyl group. It is a pentacyclic triterpenoid and a primary alcohol.
91666332	0.72610307 10.530227 -5.065456 -0.12935634 2.7486534 -10.859291 -9.066089 4.7356377 4.793449 6.250782 7.378457 -10.354157 -4.5226107 14.170377 5.3656363 -4.444513 2.563612 -1.9356041 -19.225521 5.6947823 -5.5685253 -6.8294945 -14.693252 -2.7040515 -7.694672 2.8180275 -3.761293 4.6348796 4.642191 -9.116309 6.4887085 0.38574517 2.4000504 8.792976 14.735769 -1.3176502 -0.21654946 6.870681 3.1880393 -8.605216 -6.5176096 1.334248 0.30799547 -0.49002582 -6.1981277 -0.7801182 4.8539166 -1.3820763 -0.847059 5.936177 9.353828 -6.074316 7.2585235 5.61171 6.318432 -0.2909103 -2.01372 -0.80893207 -6.3694215 -2.8722782 1.7544318 -4.487337 2.6583354 8.336828 -6.8294377 -1.9238675 3.0881562 3.3975778 -1.4908178 -1.5433341 0.88193035 -1.9624096 -6.140896 0.45844042 -0.6214602 2.5105722 -5.987298 5.695612 5.2924438 2.8617404 -3.8664243 -5.3443227 2.731602 5.9657817 -1.95134 -0.60423505 7.2968407 1.0922327 3.7295396 -5.5760784 -1.343732 -3.1185026 0.8904393 -3.5494084 -5.481627 -1.787202 2.3898928 -2.617761 1.3967603 -2.3360891 2.684339 -1.798062 -9.745437 0.63831383 7.3377175 3.080562 4.4181604 1.929886 0.11381282 3.4034572 -6.6372585 0.6469043 -1.4560246 -5.5503945 13.526482 -4.7635984 -1.6446352 3.0536444 11.399157 8.252825 8.911489 -0.10155685 -11.76083 -1.1007464 8.903203 -11.244177 15.9045105 5.564146 -4.9161353 7.5137906 0.45773613 3.2696002 -11.505614 7.8548026 17.164618 2.412944 6.6542697 -1.2578714 10.109445 9.264263 2.7324173 -4.292412 5.825656 6.754199 7.670079 0.6817852 -3.1472263 12.137005 -13.577365 -1.9932067 7.530174 -0.3446964 -12.969026 0.84278834 -0.48356768 -1.3178129 9.816599 4.871057 5.671789 -6.215553 -4.681513 -2.488427 -11.38061 -1.5062584 4.0368633 -7.3766117 18.407835 7.0645633 -4.2391973 -2.0728037 2.5000095 -1.6437719 8.885465 -3.9104083 2.0382912 -1.5627917 5.015994 0.87409407 1.5232043 5.645697 -4.5071473 -0.34984827 -2.3767295 -3.196852 5.842363 -2.6831927 -0.08459533 -2.5620766 2.1298792 -5.2126007 10.459286 -2.4826207 -2.977653 2.4083488 -3.111563 2.1165304 -2.053909 -5.047467 2.544841 0.3384151 5.22132 -2.5566578 2.4015987 7.8379984 4.935687 0.43886256 3.0285702 -6.011166 5.4419694 3.211176 1.6904691 3.8325126 0.8730127 4.1674457 0.5760321 8.415232 4.4908266 6.5883946 -1.0001541 -4.4718494 -0.19808206 -17.249905 -4.4818363 2.1146803 -3.835449 -6.4571996 -1.7347369 -7.7048388 2.6214602 -2.9819033 -0.6978773 3.005772 1.2179024 3.773623 -0.17696446 1.9409006 3.9214664 0.99997056 -2.010123 -2.760912 1.9357548 -9.557123 -8.166001 0.3932483 1.6337638 -0.88557065 4.7038026 -2.5056107 -4.259477 -3.9747636 9.188698 3.4928057 4.799658 6.4673615 3.3841186 6.552131 2.404254 -11.566922 -5.1733623 -4.395525 -3.4913363 -1.3904381 -2.6468332 4.0724406 -2.929705 -1.9970467 1.3960503 2.1607344 4.307089 4.6982846 -0.15078613 1.8783808 4.354059 2.0042531 14.526187 -0.33034086 6.396569 -0.13642845 -2.206253 1.7442564 -0.6587827 -5.76845 0.5655608 3.7391844 3.1537683 -6.697564 -5.141037 -6.9470205 3.067325 -1.9598541 2.1288786 -2.2654595 10.374917 -4.5058274 1.6952718 -9.613151 0.5898365 -0.030793339 1.4101542 -0.51368624	2-(dimethylamino)-cAMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a dimethylamino group. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide and a tertiary amino compound. It derives from a 3',5'-cyclic AMP.
131953074	6.415834 13.338246 0.98500293 -7.6198945 -4.419948 -9.75136 -9.227794 3.1045508 -12.455606 8.31061 14.820534 -8.503776 5.3991556 6.1790667 4.084631 -5.7636504 7.2788744 4.6768866 -18.899445 6.723504 -3.972458 -6.6580048 -1.8325052 -9.0812025 -8.97891 4.4948144 7.8683214 13.005078 -6.314564 -9.150245 -0.39660218 -4.6959743 -5.468352 6.272627 17.038143 9.507662 1.2031379 4.8597293 -0.16984898 4.4374433 1.4046975 -5.6135354 -1.0933409 0.11026704 -8.0159235 5.7505026 -0.794905 2.0603435 -4.000569 2.394731 8.786649 7.2507606 4.85586 5.9683857 0.4844687 -3.3616326 -2.9976184 3.2130766 2.2238696 -6.8239994 1.3822566 -9.009486 0.036840066 10.148949 1.4608687 0.74086577 5.4479656 0.23958993 4.5879703 -10.822011 9.040415 0.44296625 -7.1290483 0.20604962 -2.6665933 3.1587656 -7.5539513 8.672966 3.9432335 5.914741 -4.515941 1.3367021 2.7360756 12.425828 2.4098663 -3.791617 -4.4233875 -2.111455 11.853893 -5.32322 4.2201424 0.6556568 7.6118517 -1.886715 -1.475799 4.075352 -2.7692606 0.8035276 -3.414649 2.5681229 6.018881 -0.8363084 -7.371706 -4.101178 -4.037703 5.6429877 -5.2628245 4.6182375 3.4983275 4.886981 -5.65526 -2.9743836 -12.722275 -7.2041483 -0.9333931 0.09646082 -10.748331 10.092494 6.2530603 11.174304 12.945005 -0.52163035 4.643693 3.5483208 9.749088 -17.398102 11.139319 13.438157 -7.210461 7.9818664 9.541559 -3.3900275 -5.7199593 2.6001098 9.762913 -8.200745 1.1398693 -0.5403728 14.338213 3.9796963 -1.561828 0.27392384 4.881614 6.533544 9.655943 -16.35377 -4.562623 7.6338964 -6.514757 -3.0637178 -2.9750624 -3.6683958 -12.291538 4.9959316 2.1930816 -2.9371338 -1.7495042 10.285651 14.460209 -2.408 -11.027168 9.380286 1.9201425 -5.39728 10.0049095 1.2704209 5.015013 10.129875 -1.7658206 4.686572 -3.0053275 13.0769 -1.1982834 3.0948703 -4.30364 5.0623565 14.672544 5.1704345 -5.036809 -5.7089944 2.2936351 1.5721483 -11.349564 -0.9975902 6.6765437 3.5654824 -6.644147 -2.7342813 3.5390697 6.7151875 4.6114116 12.160127 3.0422268 -5.484183 6.9153285 8.046348 9.703825 1.9302634 6.824547 1.9695597 4.8728895 4.1929803 1.0034933 -1.8415506 4.3976836 -4.1862426 1.0076331 -8.3672085 6.970145 -4.094749 1.2785174 4.1979775 8.460003 -6.6869507 5.338964 -3.1927295 2.3915677 -7.6726923 6.5134835 -4.511192 -2.747489 9.780411 -4.4669843 3.9497561 -14.374201 4.963672 -9.780554 0.6083596 -3.8733976 7.5470443 5.147848 2.9580636 2.2301881 -4.2985196 5.461319 -5.2911286 4.6028705 -5.406912 -9.142886 -12.605055 -5.6069765 -2.3952937 1.6195602 -6.257919 2.071607 7.763345 -6.5277143 -0.35658845 -5.2038283 10.150026 9.333845 4.074389 0.78801495 4.1266384 3.0525892 -7.726462 11.158978 1.0520442 -10.488402 -5.165692 6.792548 -6.919712 -4.937566 -4.557137 0.87867284 5.5206904 13.1052475 -1.9636225 9.340858 -3.0371327 -3.1956441 -2.9358146 -1.8004048 1.2765378 1.139649 13.572154 -0.28655407 4.721062 7.0324945 -4.140214 -9.343862 9.8052845 -3.3480437 5.8992677 9.316105 6.667417 -0.6900971 -1.4737272 9.794877 8.474935 5.705273 2.0695267 5.2583966 -3.8204832 0.12591976 -1.4890294 -1.642595 3.646226 3.9428627 2.005801	Aspirin-triggered resolvin D4 is a member of the class of resolvins that is (6E,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 5 and 17 (the 4S,5R,17R-stereoisomer). It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid.
52951401	6.686443 5.0181394 -1.0517038 -1.8552516 -3.7881503 -3.4235928 -7.521009 -2.0521598 4.128335 8.93071 9.802265 -8.132635 -4.010638 16.602377 5.0797586 0.8706427 15.827871 -2.9652956 -10.373465 6.230051 -3.2837057 -13.276299 -10.060524 1.8697586 -11.071306 2.7138925 -1.881441 16.26267 0.35300145 -7.1471634 4.170515 2.4523497 -1.2431694 7.6835337 13.73169 -1.729511 -1.4747645 5.5759377 -6.3113337 -2.2239573 -8.2650795 5.494693 15.727527 -3.205866 -1.7634133 -3.9498017 2.4202924 -2.2228603 -2.1296692 6.4416595 7.303597 -9.192507 6.5296774 -0.49058598 3.6224556 10.458633 -2.2856028 9.318879 -2.5492706 -1.1977602 9.592117 -9.243512 -5.1167426 16.168573 -4.3260417 -5.867079 2.5406194 5.230861 2.9947217 -5.3963747 -8.074082 0.98279214 -8.13866 -0.6194127 5.814094 -5.2669854 -2.096835 13.888839 3.9844377 5.6632137 -4.841466 -1.897037 -0.88958293 9.13772 2.3653035 -6.503352 4.3600974 -7.690282 14.3166485 -4.562534 3.6543493 -1.4146374 -3.8284087 2.8037744 -2.4961505 5.597473 0.49573413 5.1402745 -5.42667 -4.4244523 2.2634573 -12.267702 -7.820308 1.6638743 8.478243 8.172419 -6.7777314 -12.459651 -4.3112884 10.1287 -9.839639 6.8709326 4.070516 -0.94482756 10.433893 -7.600687 -0.48976684 -2.2678807 8.100515 8.880935 4.7030544 5.2113514 -4.581424 -2.2082105 11.6329775 -15.53566 12.034577 2.272653 -5.644917 9.26764 0.34225416 2.174694 -10.923023 4.521278 11.136941 6.1814804 4.854397 2.6288564 10.031596 10.035988 -6.724132 0.66669583 1.7661426 4.264828 2.761941 -6.5766377 -8.271352 7.2429037 -6.345667 -0.68340296 -4.8908763 -1.8861654 -7.4321547 3.6818936 5.529813 -0.94693923 6.385368 5.90727 9.96689 -5.381467 -7.5599103 2.5629601 -6.4280844 -3.6539378 -12.087907 1.1741477 12.090996 3.930832 -8.649325 -5.4874353 3.8195355 7.775144 1.0497149 1.5693206 -4.2735515 -3.4853544 -2.7742748 8.352561 -2.235583 3.0254622 -6.332077 5.8485627 -8.752539 -1.1614189 5.916353 -1.2389134 -5.672002 0.51238984 2.5133853 1.7991251 8.271729 4.0911837 4.405308 -5.9730678 5.334045 1.4626842 7.146776 -3.092723 2.2306223 5.4138923 4.5385547 2.783304 6.0275474 11.554947 5.107306 4.539977 5.9951468 0.058900937 3.3326173 7.6524234 0.7396663 -2.3283963 -8.734651 -9.177408 1.1195645 3.2829926 1.2846134 -2.318114 0.0807623 1.3484073 6.858228 -8.273103 -4.7982607 -1.3775239 1.8182439 -12.129957 -4.219144 1.6836921 3.2975972 7.253751 -1.299375 0.31152254 5.3971887 -3.481452 2.444329 4.508644 4.6291986 -0.15071073 -3.93915 -11.518325 -7.3179455 -0.4293821 -7.3123693 2.5211418 -6.490494 -2.0217314 -0.34809235 6.494016 -4.709166 -7.8050303 0.84983927 2.245413 -2.8106153 0.70020825 1.4608442 11.83114 5.545866 -6.8107843 2.1464894 -0.26506487 -11.112983 2.4532251 -7.066399 -0.22214344 -4.8390093 -6.714088 2.3663535 -0.35457066 5.819302 -2.1876636 1.4971648 -3.2501915 -3.1637385 10.734483 9.22789 -0.60014117 -1.7423073 1.2889265 -2.700238 -5.420607 -12.431081 -3.9284306 -0.51164246 2.143863 0.08010164 -8.111719 -13.648553 -0.5028632 10.726071 4.269547 4.5928736 -2.1413054 16.267315 5.127635 -4.524408 -15.113732 1.4430125 -4.079482 1.1986308 8.668192	12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin is a scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group while the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a scalarane sesterterpenoid and an organic heteropentacyclic compound. It derives from a 12-epi-scalarin.
25201948	5.682845 11.319647 4.03502 -1.5046549 0.171466 -16.136505 1.2947676 6.0917864 7.5031395 4.83257 6.2138042 -4.247826 -7.275104 6.6213923 1.5273111 -4.1673074 1.9473587 -2.8415194 -14.662999 8.246804 -10.877434 -11.628933 -10.3835945 -2.8119376 -10.530674 2.549557 0.82863075 4.4121056 -1.8064405 -4.0046425 -2.4631743 -1.4531511 1.2028084 5.478849 13.22027 1.6089723 1.3297285 7.434628 -1.438586 0.36459437 -10.666245 1.3483193 -3.5016377 -4.0864596 -5.217945 4.356875 3.7768123 0.1655635 -4.2127066 4.741016 13.289449 -3.808042 9.23223 2.1588078 12.731888 -2.2468793 -1.5691183 1.363438 -9.226488 -3.7955716 6.6508317 -5.9552226 1.5440884 5.627094 0.07574059 2.6923282 3.5174713 2.0369136 2.303108 -5.716489 0.69043636 4.4259186 -9.9719 2.310096 -0.29574794 -1.5257283 -13.734002 5.0738463 1.264229 1.3149577 -3.5429382 -9.208581 -3.6768794 -2.6466432 -0.3118891 -0.6793047 10.59294 5.2277074 6.5652246 -0.2350149 -1.6050434 -0.80148983 0.5167077 -1.4114879 -5.8526673 0.8870162 12.984789 -0.66754526 4.186344 -1.497456 9.127037 3.2674718 -8.77879 -2.6182303 -0.5170345 -2.535761 -0.08477444 -2.145845 6.304726 5.2806354 -10.136936 -0.6177147 1.2848996 1.631218 12.476553 -0.5842829 -1.8630238 -2.6834395 8.742214 3.0981324 11.251571 -0.6970165 -16.86428 -0.28881294 3.5833554 -11.927259 11.535365 8.674284 -4.125529 7.64319 2.559228 2.811721 -8.062572 8.599952 13.830612 3.6043882 11.266429 -4.0741844 10.551241 7.4884915 -0.5285574 -0.038331278 -0.56617606 4.20711 14.364544 -6.564187 -0.767849 13.73457 -6.979203 1.7871122 9.164722 4.157532 -10.7469425 -4.5413585 1.4678286 5.1566124 12.870375 8.841188 10.984194 -2.3048844 -8.153026 5.4005194 -9.162921 -1.0815077 3.5623307 -6.522809 15.315254 2.6989665 -12.9873705 -0.37989345 8.869049 10.8633 5.6485367 -3.3153553 -1.133612 -1.9963313 9.44693 6.678142 7.9895024 -0.7395578 -6.3838153 3.4381077 -6.460446 -3.1299412 -0.93253446 -4.04785 3.9299388 -3.8708816 3.0012982 -0.7470228 3.4867065 9.201008 3.7004383 2.6110148 -5.333014 2.1256833 3.799398 -0.4027318 -6.347168 -0.5545295 -6.2066183 -3.7214847 7.3476086 10.639545 6.0261765 4.562432 -0.18800609 3.7093186 7.2519927 11.078739 0.1771947 -2.053025 -5.64684 0.2685123 -5.0539193 0.95340055 0.050425366 2.82013 8.837349 -0.84607375 -4.761384 -5.638363 -1.6919557 6.0508747 -2.1479475 -10.938776 -2.152754 -0.6442826 0.88222283 -1.1486956 -1.1864636 6.107211 0.7733623 1.9409006 -0.45294318 -1.759632 10.461356 -5.5561123 -3.4089806 -2.7191985 1.3678012 0.37710363 -0.5195176 -3.9492495 10.568118 0.3566598 -1.6736479 -0.2131763 2.8166592 -2.8683748 2.3536232 -0.34967768 -1.036978 2.2751153 3.4466782 6.088422 -1.7427955 -10.230199 -1.9267067 2.5931745 -2.179573 -0.75769323 3.5455647 -1.7224056 4.9361634 -2.907044 0.6118134 0.58752453 4.3114085 -2.3574016 0.5908238 5.486612 6.1419487 -5.659394 11.909287 7.728614 1.2733808 -11.878965 2.441526 5.2509594 7.349341 -7.490318 -5.9334106 -1.4833885 5.9436617 -8.018412 0.3263551 -6.502853 1.686245 -0.35915297 4.9963765 -1.4869088 7.9007077 -3.0178547 2.527898 -6.6466503 -5.9407606 2.443693 6.3411365 4.1971645	1D-myo-inositol 1,3,4-trisphosphate(6-) is the hexaanion of 1D-myo-inositol 1,3,4-trisphosphate. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 1,3,4-trisphosphate.
25203288	-0.22320285 4.243391 -2.0012844 -1.7896342 -2.507582 -5.9373384 -3.9204125 1.2982389 0.014110476 3.698215 3.779152 -4.04507 1.807616 5.878708 3.2150593 -1.0697598 3.5757456 -0.052844048 -8.3447695 4.0574164 -2.379159 -6.098081 -2.2618785 -3.5907695 -2.484528 0.35223007 1.5334023 6.3513227 -1.6020734 -3.3583508 -1.6804943 -1.6598227 1.2351861 3.6400568 4.302601 3.9891117 1.0943457 1.946029 0.4750357 2.1046808 -1.1347381 0.42128918 1.8941219 -2.1209173 -0.45057362 -0.22098371 1.1239235 -1.6795495 -1.6179209 2.4505148 4.5604095 -0.28415686 1.4670606 1.695731 0.73353595 1.0484428 -2.4297876 0.15920612 -0.017081447 -1.1864381 0.73965937 -1.520593 -1.6563318 1.7606788 -1.4806864 1.1466737 1.3305737 3.8883 0.21219249 -1.4531889 2.957275 1.5169652 -3.1823163 -0.022818547 -0.96582323 -3.3262293 -4.3226075 5.329471 3.6571636 4.9528103 -1.2678498 -2.4215746 0.8345021 2.4746015 0.44753405 -1.9186815 -1.1714206 -1.1195942 4.903443 -2.3629708 -0.4626137 -1.0083182 1.5194827 0.9233883 -1.4785984 0.7797568 1.2162337 -0.36237383 -3.7959466 -0.85379505 1.0186206 -3.0949194 -5.4268436 -1.4563991 2.7927384 0.6084194 -0.44653568 -1.4683245 0.024266168 0.07938199 -2.6125665 -1.0455012 -2.3206158 -2.7937894 3.3047986 -1.4391905 -1.0950673 1.3139648 2.6157823 3.940431 3.1991975 -1.4151154 -2.0482662 -2.4015353 3.0709565 -4.4903235 4.514716 3.4005623 -3.2310166 1.7080165 2.0308313 0.72331464 -4.2235413 -0.30659243 6.08123 2.4314725 1.2003195 -1.2035502 4.7963324 4.974168 -0.682769 0.6738706 -0.79285973 2.2226243 4.513796 -4.9250402 -3.2330887 1.6342243 -2.3412435 -0.34990868 2.0371244 -2.0992825 -6.6792765 1.3941262 0.44746113 0.17128786 3.79956 1.7911192 1.9480808 -2.5323026 -2.4116843 3.127173 -0.121124074 -1.5893024 2.337807 -1.6577392 5.474138 2.4385164 -3.4047759 -2.4256895 -0.11820625 3.2311559 2.4093964 -0.21511944 -0.1251111 -0.49268836 3.3879344 1.2902482 -1.1034803 1.6356893 1.4862794 -1.5160542 -6.583478 -2.1471226 1.308635 -1.6530664 -4.987348 1.4864633 -0.4424774 0.40353394 3.9607055 2.3612998 1.9841888 -0.057727754 -0.6047839 1.7005149 5.052459 -1.3979303 0.7629794 -0.061394818 -0.5975549 -3.1308022 0.79334164 2.5769498 -0.6460818 0.46675497 1.9157976 -3.294339 3.951761 0.83861566 0.2452368 4.40425 1.8034412 -1.2891761 2.473444 -0.7705922 -2.1170611 -1.0731698 0.61305666 -1.9506795 0.23310278 -0.87235963 -2.6007662 2.1952348 -2.8791573 -1.1608356 0.49643558 0.82387793 0.69153804 -1.7200236 1.4968437 3.6044962 2.382659 -2.5238292 -0.48872524 -0.8736831 0.6022098 -1.71867 -2.1529586 -3.5183246 -3.182943 -1.7511035 -2.440603 0.5733006 0.5704435 -1.3532819 0.107973486 -0.00012859702 -2.0527275 -0.84850574 2.9377604 2.4661603 -1.9440918 1.6383451 -0.016910762 -1.4423635 3.579539 -2.0135334 0.64645016 -1.2772255 -1.1417891 -3.0865772 -3.2247176 0.27612215 -3.4150505 0.20390876 4.393025 0.11216653 0.47021407 0.17394432 0.6201843 0.09247297 -0.4893872 4.613741 1.6404772 1.2434123 1.1355141 2.7198315 1.3957051 -1.4920336 -5.0797534 0.07085906 -0.035364673 1.9926434 2.283867 -2.0515368 -1.0051702 0.8611756 2.2956836 2.5210555 -0.065693595 0.01830943 3.587316 0.15026376 -0.4763323 -3.0491862 3.0785756 -1.3373561 1.7985888 2.943395	3-(4,6-dihydroxy-3-oxocyclohexa-1,4-dien-1-yl)acrylic acid is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 4,6-dihydroxy-3-oxocyclohexa-1,4-dien-1-yl group. It has a role as a plant metabolite. It is an enone, an enol, a secondary alcohol, an alpha,beta-unsaturated monocarboxylic acid and a member of cyclohexenones. It derives from an acrylic acid.
9547243	9.999104 11.323188 -2.9358714 -2.2727408 -8.828265 -5.782699 -7.209355 0.21138287 -3.67441 12.044662 8.922753 -6.86159 1.1156243 16.326458 3.2972543 0.0072820187 15.721743 -1.0705698 -12.027565 7.121087 -8.838293 -6.9764023 -7.4391723 -6.4761276 -12.118321 1.6219409 4.4265532 20.41062 -1.319083 -4.4547668 1.0499624 1.2991858 -1.8117391 9.272204 17.308506 0.6762681 2.083829 0.6526004 -5.527722 0.74339163 -3.713126 -1.4735909 11.47442 -1.2535943 -4.1409383 -2.9760456 4.9309244 -2.9505467 -2.648764 3.9633262 9.345859 -1.8709972 6.1543417 0.79554224 1.897894 7.5105143 -0.33688718 5.008484 0.7450745 -2.385002 6.1507287 -8.55912 -3.9342043 13.001444 -1.35906 -1.2508311 3.7955527 5.527023 2.6291444 -7.875398 -0.55265796 5.3537602 -7.3574076 -1.8418946 4.1037226 -3.4805956 -7.205617 14.184318 6.7229714 4.848691 -3.8911378 -0.2819389 1.1709192 11.595245 2.7180703 -6.9911327 1.7297171 -6.868331 16.874773 -8.342715 3.4475808 -3.6352677 -1.4481913 2.5213394 -4.1072426 5.9252095 -0.7455334 2.7251074 -4.799077 -0.37358463 4.562659 -8.974009 -7.6364403 0.93296397 5.765848 5.0284076 -9.866797 -0.33954576 -1.4992622 8.275361 -10.036247 0.7263032 -1.4452273 -4.9739475 3.3024833 -6.31716 -5.5823193 -0.25444052 8.540322 10.989023 4.284718 2.2961476 -1.3626602 -1.6453296 6.469788 -13.293416 11.81823 6.0732737 -5.5682683 8.925646 4.97942 -1.4913119 -11.894671 0.5540381 10.035952 -0.3160108 4.643091 3.9493601 9.052747 7.670168 -6.4058175 0.040598214 3.8943052 8.200915 5.2760367 -7.665401 -8.716404 8.373753 -6.249796 -1.0754794 -4.17778 -5.530731 -11.791996 7.198975 4.3245964 -5.970864 0.7855972 6.918721 7.323877 -6.034895 -4.461027 6.1389 -4.6752653 -5.631801 -9.751506 0.31046373 10.458652 4.9351163 -2.4748952 -2.663442 -3.5266685 8.4464035 -0.052627414 1.6028483 -2.2135172 -2.7598424 1.7024424 8.309463 -1.8018041 4.4339943 1.0816724 3.455016 -7.77876 -1.1086366 4.593123 -1.5017514 -4.9035425 -1.6721368 2.7733502 3.654016 8.317309 8.78278 6.473077 -7.2095475 3.6283598 6.0378246 7.8280354 -3.0879135 4.8448877 6.34018 7.1284895 0.13327506 5.7648396 5.1514544 2.5213597 3.7746317 1.5211369 -6.9162917 4.9062467 1.7896289 4.20881 0.8434781 -2.7302065 -4.4309454 2.497059 3.1151953 2.453103 -5.838571 1.0173749 1.3045167 5.2569075 -4.783532 -1.8929511 0.9404012 -5.156481 -6.190975 -6.1195097 -0.96292716 -0.47722572 6.2764273 2.6052096 1.1893437 8.859223 -0.50401396 3.8659368 -0.024290055 3.3571494 -0.75430816 -1.767975 -12.659 -7.3458204 -4.593436 -3.655449 -0.9768779 -4.2327256 4.7726645 -1.212504 2.2103188 -4.344276 -2.7848527 4.772157 6.1849003 0.4954722 4.844372 2.0624697 4.7653613 7.2521205 -4.5687995 -2.9045439 0.786481 -5.6768813 3.1416645 -7.3688955 -2.2387514 -8.346776 -1.3265208 6.7500634 -1.4947278 6.534803 1.7444911 -3.0466924 -3.1247683 -3.7241397 8.256848 4.45038 -0.3748479 -0.6196003 3.5894165 -0.4832997 -8.407962 -14.622551 0.24687639 -4.5138597 2.6107702 2.3845437 -5.9924903 -12.945581 -3.907146 10.997823 7.499441 1.8839474 0.107101664 13.083594 0.3893302 -2.7891865 -11.836113 2.244359 -0.56452733 -0.102966435 3.7119777	1alpha,25-dihydroxyvitamin D2 is a hydroxycalciol that is vitamin D2 bearing additional hydroxy substituents at positions 1alpha and 25. It has a role as a bone density conservation agent, a human xenobiotic metabolite and a nutraceutical. It is a hydroxycalciol, a seco-ergostane and a vitamin D. It derives from a vitamin D2.
11499245	0.044109803 3.163202 -2.290432 -0.049159423 0.15100661 -2.4539812 -4.495147 0.8376702 -0.8801727 1.4701704 2.3098834 -2.933561 -0.63708925 4.873354 0.942726 -1.0575039 1.8531766 0.038523823 -4.1755815 2.9836936 -2.941966 -1.2539216 -2.1544232 -2.1096878 -0.92177427 -0.09900338 -0.9971771 2.5149672 0.5780477 -1.0161637 0.47131756 -0.105857074 2.2286856 2.4757478 0.15079878 0.58873296 2.6991847 1.7860997 -0.3414875 -2.1115856 -2.1415014 0.70674926 1.8835361 -2.0691314 -0.53106487 -2.101576 3.449566 -3.5497055 -0.75144744 0.33800513 2.8089979 -0.051557023 1.9807494 1.3587593 -1.4269989 1.4259368 -1.2457519 -2.1889086 -1.4677293 -0.7839589 0.7175785 -0.64684874 -0.90149486 1.2803466 0.3428386 0.84312856 0.48515677 -0.08017107 -0.7157517 1.6575135 -0.2671233 0.72927487 0.29165602 -0.24001215 -0.5794082 -1.3336624 -0.62990814 3.927693 4.5597944 2.5160072 1.601365 -1.8241923 0.0902577 0.41951698 -0.17855592 -2.6945117 1.3236411 -0.8868333 5.848342 -1.4725531 -1.6349747 -4.0365267 -0.80588853 -1.3408064 -0.79181236 0.8556911 0.7766271 -0.80119807 -2.9131715 1.1541218 0.28955048 -2.9466221 -2.9593267 -1.0543469 2.010833 2.3983033 0.30342475 -0.42640534 0.12325345 1.3716893 -1.9630396 0.12723634 0.85304314 -1.1281114 3.0901518 -2.2218134 -0.3779354 0.24796984 0.95951277 2.6906168 1.3566494 -0.9914072 -3.2336318 -0.399756 2.5502996 -2.755984 2.800649 2.749654 -0.6677439 1.6931617 2.305378 0.11602768 -4.0655637 -0.108571455 4.8145227 1.9897251 0.7847206 -1.7788512 0.30278438 1.6811694 -0.86721027 1.3250585 1.7001894 1.7917287 3.0140088 -3.3415866 -2.0428503 1.2840358 -2.955182 0.68576056 2.5979555 -3.4370413 -3.646635 1.2591006 -1.4885733 -0.21040832 3.186383 0.84229165 -0.7467855 -2.2278178 0.38530514 -0.7421454 -1.470067 -0.77588916 1.4556086 -2.1957307 5.403115 0.37638414 -0.82087934 -0.932801 -0.7539331 -1.3584964 4.2978854 -1.3385082 2.1412559 -1.6048658 1.767263 -0.47735387 -2.0351224 1.7186563 2.6485438 1.06543 -2.8522382 -2.2110052 2.828315 0.7313309 -3.622161 1.0414627 0.77643937 0.7806245 4.5227976 -0.47902188 -0.8088402 -0.93346435 -1.9738023 -1.4594219 2.2683468 -0.56331414 -0.037012383 0.8206742 1.8986403 -2.9882097 0.8339306 1.3794583 0.996834 0.83092135 -0.53342557 -1.4582181 2.6548517 1.898637 -0.9426777 3.8143728 1.1847001 0.26909098 3.604525 1.1328275 -1.0762032 1.6006916 -2.1453428 -0.71556973 2.4754295 -5.2025037 -2.7462072 -1.9343925 -2.3916419 -1.4909029 2.36378 -1.8013786 2.0351284 -1.3648713 1.9052962 4.753996 2.522322 -0.8973663 -0.16175732 1.1782407 -2.0084038 2.7123067 0.1741127 -0.9248659 0.34599265 -4.234074 -3.7216637 2.8296602 -0.7442932 -2.02608 2.9636288 1.0280786 -3.568333 -0.65119857 1.4001416 3.4328136 4.037332 1.1373676 -2.0561593 0.17123914 1.7511281 -2.4530706 0.69059616 -3.5213592 -1.6076863 -0.4805388 -1.7299485 2.4265366 -4.1786885 -2.1777058 -0.6351858 -0.40574962 0.68010926 1.5048655 1.3786589 -0.10116295 0.4035677 3.6227953 6.2162857 -2.6895466 1.2010152 2.9363925 -0.94074345 -0.93585724 -4.2955847 -2.888311 -2.760528 3.7578676 1.9052579 -2.0954864 -0.5340647 -0.8354462 1.2839749 0.5650666 0.7615225 0.4482581 4.767703 -1.2380089 1.8864942 -3.7652247 0.77601266 0.5314641 1.5447711 2.563931	Tavaborole is a member of the class of benzoxaboroles that is 1,3-dihydro-1-hydroxy-2,1-benzoxaborole substituted at position 5 by a fluoro group. A topical antifungal agent used for the treatment of onychomycosis (fungal infection of the toenails and fingernails). It has a role as an antifungal agent, a protein synthesis inhibitor and an EC 6.1.1.4 (leucine--tRNA ligase) inhibitor. It is an organofluorine compound and a benzoxaborole.
80642	-0.9499455 2.2479491 -0.17978199 -1.7724445 -0.18931647 -2.8220487 -2.3233702 2.437871 -0.4730993 1.4137967 1.6606876 -2.7717373 -0.20674601 2.3842192 1.4212143 -1.9498901 1.4088725 -0.23801184 -4.6055484 2.6844234 -2.0347607 -3.3667352 -1.6703485 -3.514059 -0.18736489 -0.09656423 0.1228596 2.272557 -1.9814062 -2.6982956 -0.08894482 -0.965339 1.5228456 2.0401142 1.2255398 3.2416015 0.601588 2.3876247 0.40051606 1.3992673 -1.7493442 0.8544626 0.6521453 -1.6967775 -0.6675598 -0.0058456324 2.6077268 -0.42264387 -0.8252083 3.0708535 3.181709 0.12771799 1.2896522 1.8696516 0.27344614 -0.10118613 -1.349501 -1.7764031 -0.76419634 -0.48886997 -0.6756176 -2.4642553 0.1848626 1.2903373 -1.1493843 1.7274002 0.52174604 0.7781646 -0.34968454 0.88385344 1.3841262 0.3238235 -0.65301394 0.006900817 -1.7572284 -1.334576 -2.4733603 3.1431513 1.8235102 2.20629 -0.35801917 -2.359448 0.8397362 -0.019529894 1.1034716 -0.5561829 0.2353485 0.69213516 2.9960656 -0.85426754 -0.7270236 -1.27756 0.2719887 0.5077937 0.3620485 -0.5095874 0.6358235 -0.123671584 -2.1889946 0.2574945 -0.20291275 -1.8017964 -2.8100796 -1.2881042 0.9219066 0.5912682 0.14172111 -0.49625835 0.98503864 -0.17060629 -1.0238855 -0.18420464 -1.376183 -1.3197992 2.4574273 -1.9178307 0.61557907 0.668052 0.89075994 3.4475121 1.5262566 0.5189968 -2.5438733 -1.4651598 1.9445783 -2.513968 2.5907552 2.2748456 -1.0139608 1.2081475 2.2194734 1.5562556 -3.3544924 2.3823833 4.108897 2.0713086 -0.30938676 -1.5092808 4.1682396 3.3455012 -1.2674688 -0.32491753 -0.19158253 2.1972463 4.9676695 -4.1574397 -1.183196 2.3038344 -3.1099055 0.5298515 3.063353 -1.6169524 -3.960914 0.7273667 -0.65513927 0.27434352 3.6315944 1.3906766 1.9605458 -2.5641737 -2.2899957 -0.026877105 -0.97069025 -1.8853331 3.2443266 -1.691474 5.4429708 1.9518572 -2.382573 -0.3578455 1.0734067 1.0041066 2.9793735 -0.7466861 -0.29686588 -0.26879176 3.7727594 1.8453078 -1.9338602 -0.2530717 2.0138602 -1.6994629 -3.979785 0.021155491 0.8705372 0.13209082 -1.9845319 0.7690285 0.14536807 0.09370308 3.0108075 0.36464667 0.11107517 0.71217227 -2.2652502 -0.41277942 1.6918699 0.12796482 -0.1410996 -0.6060477 -1.7506521 -2.7586412 0.23409732 3.5925608 -0.724398 -0.5783111 1.5395936 -0.7686329 2.5819602 2.369636 -0.6288335 2.034217 0.6564611 -0.91319174 1.9624789 0.22963378 -1.8548087 1.3780183 1.1387742 -1.8593452 -0.36313197 -1.3319968 -3.5256767 0.49992597 -3.090249 -0.30348587 1.9728312 0.70295477 0.45501813 -1.633328 1.1602083 3.6188796 0.020397754 -0.9566495 -1.2206359 -0.7293556 0.020053238 0.72533375 -1.233413 -0.5724122 0.41677403 -2.0461 -2.6109333 0.24438098 1.292843 -1.9641442 1.6685796 0.578558 -2.115812 0.4924288 2.0265517 1.7977343 1.0363504 -0.38138032 -1.137625 -0.65212154 2.342656 -2.9530182 -0.2761084 -2.9505548 -0.6943046 -2.4084208 -1.1443009 1.2447238 -2.286946 -0.6236619 0.3323099 0.37104407 0.7914518 0.99933165 0.69482917 0.23749545 0.9813076 3.5748847 4.220523 -0.27138913 0.9365698 1.169895 -0.1048975 0.2207646 -3.1795316 -1.2252098 -0.4661757 1.9161482 2.2441719 -2.0146873 0.8361883 -0.0200703 2.7024436 1.006874 1.6910385 -0.065500826 3.1912777 -0.4866741 1.0267473 -2.749644 1.1690408 -0.55283 1.6076334 2.7115376	5-hydroxymethyl-2-furoic acid is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a hydroxymethyl group. It has a role as a human urinary metabolite, a nematicide, a bacterial xenobiotic metabolite and a fungal metabolite. It is a furoic acid and an aromatic primary alcohol.
91855304	-2.922529 7.122823 2.5098548 -1.0810577 -0.48696426 -21.2281 1.9220816 -1.4480786 13.54409 5.5301995 -0.63037777 -4.874482 -11.152276 8.526894 5.6454177 -0.48091877 7.3040853 -9.97925 -26.620428 12.319045 -6.8417225 -18.139078 -12.579071 -4.8799143 -10.358036 2.4471552 2.2495089 8.156734 2.7058923 -6.2724934 4.195101 -2.207781 3.601173 10.232146 19.630644 -0.3487146 -5.7042336 10.82654 0.96660537 -0.21460062 -13.255912 4.914551 -1.4294345 1.275669 -2.8297462 -1.1326619 -0.19384646 6.931247 -1.9588327 23.81582 8.243221 -4.420349 11.504846 1.108097 17.018232 1.3485178 -4.619008 12.528929 -4.203538 -1.6236129 5.5930185 -8.683385 1.1482036 7.214327 -7.094296 -0.8534553 5.660817 5.4874096 -0.5252074 -9.468528 0.29847494 4.6142483 -12.542712 4.8455567 0.91896725 -8.060186 -19.848604 12.883802 0.9485876 2.835286 -12.185137 -8.303446 -5.70465 3.7349205 5.9139576 -3.8455908 9.270056 1.3852342 9.469188 -4.0688496 -1.7793067 -0.8110282 -0.84966516 3.8894687 -3.7668211 -4.1838837 9.16288 2.4134815 0.7696627 -5.2574263 11.207433 -2.3829494 -15.092789 -1.1423342 12.621018 4.7888813 -2.8221862 0.651707 1.0509416 6.0215235 -9.1480465 6.588564 4.4695945 -1.5421572 17.44831 -11.46602 -4.331887 6.876315 12.079674 8.344948 9.647373 3.7491117 -11.62802 -5.2218204 7.9383445 -21.991508 18.162918 9.494867 -15.385782 8.815393 -1.1546644 5.0522428 -15.429955 18.04372 23.371088 4.9689646 5.91363 -4.4183803 17.109766 16.008158 -7.9951887 -0.36558887 3.4534297 4.5406647 22.230896 -7.5699215 -8.637208 17.903616 -14.28465 1.6095896 8.701193 4.8166814 -10.094268 4.6873617 0.24932355 5.3254275 21.099197 10.231267 21.38831 -6.001968 -20.92093 1.0221177 -9.481338 -0.42151627 5.1995144 -2.7277288 30.319185 9.371539 -13.089943 -1.5120878 9.55788 13.400781 8.542194 -1.623945 -3.712447 0.46608442 13.514148 14.091072 -4.224931 -1.5425179 -12.363946 1.9438131 -12.111705 0.4472014 0.9189314 -4.0874033 3.7764354 -9.0986395 3.8109043 -1.1254183 7.5204687 5.93169 3.7330322 7.145995 1.4585502 7.75252 2.5102894 1.4458888 2.8752232 2.3618526 1.1281989 -0.9768064 6.3034406 15.525527 5.907921 -0.33576095 -1.7608438 0.78049326 -0.28393072 8.4536915 2.6712868 -3.391616 -8.527626 -4.1070824 -5.77841 9.979597 -0.8010379 -0.21803659 3.774818 -6.6783786 -1.5012239 -1.6565508 -1.4598652 10.646038 -4.280847 -10.747175 -10.317226 3.965142 4.714988 4.1790266 0.7213892 2.3913949 2.9541073 2.5849974 -2.9045308 1.6654351 10.755472 -0.4167726 -14.991694 -7.2238245 -4.0881257 -1.4741669 -1.7977479 -1.6955599 9.7451725 2.7245042 2.4538229 -6.8660936 -3.1382322 -4.027798 4.259589 3.6479924 -7.621517 7.8144126 6.401248 9.357194 1.0388544 -16.235764 -6.406215 5.46549 -8.864231 -6.029929 1.9591913 -1.4021423 1.5340302 -4.019388 7.1973853 5.8006725 11.558323 -1.2872707 1.5294223 -0.5662009 1.1225761 1.1754825 16.844732 14.266304 -1.6321518 -7.4155207 6.939362 7.766445 -0.5107535 -3.579029 3.2837663 1.8084192 9.965892 -10.814007 -7.5774255 -5.3784313 13.364237 3.89919 4.8682466 -8.064267 20.17491 -2.4894383 3.569342 -18.094255 -2.6038423 -5.3461056 8.537391 4.0622077	Alpha-L-Arap-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc is an amino trisaccharide that is alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine in which the hydroxy group at position 3 of the N-acetyl-beta-D-glucosamine moiety has been converted to the corresponding alpha-L-arabinopyranosyl derivative. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine and an alpha-L-arabinopyranose.
51351729	10.925997 34.890877 13.622048 -24.844658 0.13937712 -54.14714 -4.5837903 20.191383 5.9854035 18.996288 20.565132 -32.06506 -15.997608 -0.3673524 0.19850491 -12.894045 6.2638044 1.7104928 -66.20582 26.963284 -36.60265 -49.34824 -25.29961 -43.828117 -25.775839 24.05528 11.583438 38.397476 -15.1532955 -28.491858 8.634146 -26.416622 -5.1456184 35.520092 50.75843 16.030436 -18.85371 58.430107 -10.384331 20.31482 -34.154213 -8.002574 1.2202048 -6.8965454 -35.399296 -2.3030899 -6.160603 18.998695 -11.718698 52.028393 42.453876 2.5274746 33.756584 18.819977 38.06753 -14.898393 3.6118727 18.617443 -11.529048 -13.586698 11.905827 -46.278328 10.591808 53.26799 5.066656 -0.43151712 15.446643 0.18755853 13.587785 -17.025518 -1.7408822 5.9033732 -39.75591 22.927002 -6.5647445 -4.561354 -36.143036 36.820663 5.312429 15.536742 -42.42006 -24.42004 -6.1462474 21.383566 17.281744 -16.391857 29.73564 18.297012 52.331905 -15.963247 5.247907 15.458922 7.9949484 5.2472496 -8.81487 2.1532748 24.04539 -2.548182 10.392955 7.3437424 36.82295 9.965329 -41.092567 -11.631452 -6.3742766 15.34981 -4.2610106 1.7369097 9.075657 40.431408 -32.178047 15.764265 -17.036598 -1.0274447 40.641453 -15.711788 -13.51572 18.358313 40.487946 32.633648 45.892387 14.21364 -49.858086 -11.220714 25.023397 -69.38767 50.608276 52.18738 -19.709345 31.067284 33.097576 -4.6839776 -43.93853 43.4213 60.332996 -3.5101743 21.906143 1.3027121 69.87303 21.581104 -26.76928 -2.2501373 1.245558 26.35089 69.364136 -58.652306 -18.282171 60.389385 -37.355988 8.11584 20.272984 13.2190075 -42.064 8.624458 -7.8255353 23.446201 55.710915 51.53451 69.5896 -10.320114 -58.96877 4.895852 -35.517006 -22.138754 25.972046 -11.437284 70.400696 32.622433 -41.59887 19.09302 25.52165 47.244785 14.953221 -5.119185 -14.436608 0.19752695 67.272316 43.754745 -31.445091 -40.93468 -12.538921 5.4310546 -36.279053 7.958197 23.028305 7.1770515 -4.039335 -6.7880964 28.526754 25.35538 24.216478 50.873627 -1.173083 10.120122 -4.3673663 16.46821 15.704101 18.653479 13.688922 6.078153 -24.213757 -5.9427967 24.101795 39.196068 21.162258 -18.32011 5.88167 -0.241533 7.609963 26.006004 0.11325303 -10.822201 -3.4385138 -24.818567 -9.628532 10.645039 -24.576094 -7.9029045 35.17501 -16.89143 -10.6596575 13.998895 -16.36058 34.917843 -62.5547 -16.034418 -30.465693 13.380983 -15.143496 29.269255 2.742646 15.891128 -9.752151 -13.974067 8.7894335 -0.27834505 51.781643 -0.41837007 -37.991116 -14.649974 0.4888504 -8.810687 6.0656404 -14.301058 35.82539 6.156001 2.2238681 -15.464715 -18.956627 11.347368 28.869055 7.5029435 -12.706238 17.481138 9.5943365 9.6789055 19.76175 -48.028446 -22.072634 -0.5922289 -6.7324133 -25.390984 7.729382 -16.571127 23.868633 -7.831663 11.843951 -8.087491 41.219055 -16.199436 -6.1101346 -4.1386695 4.3132067 5.08329 39.73206 48.13977 -12.128198 -30.973953 24.93871 1.4401135 -12.162621 -9.3125725 -8.423987 -0.5969516 40.863735 -9.883696 -7.4138303 -11.764902 32.605793 10.258566 37.21426 -11.321595 55.45914 -12.457493 10.9400835 -59.98789 2.029258 -9.292007 28.175257 28.43038	Beta-L-Ara4N-(KDO)2-lipid IVA(4-) is the organophosphate oxoanion formed from beta-L-Ara4N-(KDO)2-lipid IVA by deprotonation of the carboxy and phosphate groups. Major microspecies at pH 7.3. It is a carbohydrate acid derivative anion and a lipid IVA oxoanion. It is a conjugate base of a beta-L-Ara4N-(KDO)2-lipid IVA.
9914062	-0.5678954 9.79659 8.093801 -2.9785962 -1.8406589 -21.132195 0.9510368 -1.543805 13.884118 4.8468704 0.9086988 -6.3720064 -9.426809 9.1437 4.4856944 -2.5105572 9.049618 -7.4285803 -27.552118 12.202515 -4.3153987 -18.604347 -13.053644 -4.6079984 -11.259048 4.490066 2.272835 8.716342 1.3157487 -6.9180837 2.4932253 -3.6201832 3.4553175 9.544042 19.310698 -1.199511 -6.2323823 12.2777405 0.45082754 -1.370837 -12.819143 4.2312255 1.6329198 -0.9979454 -3.8010085 0.46398598 -2.2698486 8.596038 -2.197992 19.913057 6.9585085 -4.5272894 9.185247 1.0390916 12.427566 3.8983817 -6.174503 11.649029 -4.002252 -3.2045698 6.439266 -9.375688 0.7573808 10.664125 -4.4367085 -3.0629404 3.1365564 4.636276 -0.7322015 -9.867228 -1.2869071 4.938891 -9.444723 4.518715 3.1167889 -5.5609555 -13.0512295 14.789492 -2.6039906 2.3432133 -6.0861106 -7.437657 -5.285677 2.2579896 3.2665129 -1.8400563 11.57301 3.384982 10.106204 -3.5069702 1.5829439 -0.80797374 -0.82668066 1.4007617 -0.4680363 -1.8870921 9.599146 5.9456143 -1.8364334 -3.3374991 10.701069 -0.95649284 -15.034065 0.05184551 9.642345 6.1263847 2.2236824 2.2417407 2.461553 6.264518 -6.8896093 7.6348944 7.17417 -4.1430206 19.472631 -10.453408 -5.7896814 1.8870583 10.881335 9.651194 10.283644 3.4815872 -16.027145 -3.3154535 6.5230117 -21.909847 13.683428 9.476831 -11.034309 10.431951 -2.055599 5.0364 -12.909761 15.649154 26.175562 5.6431546 7.995674 -2.1928818 19.53473 14.216603 -9.077376 2.090617 5.295626 3.1998014 23.300652 -10.486273 -11.3622265 17.425413 -12.965608 2.72641 8.559184 5.929892 -12.86162 4.064191 0.42880696 9.26328 19.84448 12.716086 20.949293 -5.2137637 -16.97955 -0.116802014 -8.893867 -3.40103 3.5761073 -1.7174942 33.09324 6.2768307 -11.677163 0.7677754 9.397421 12.557768 8.94177 -5.19715 -5.218237 1.4473745 15.010195 11.999407 -3.4958897 -0.22091053 -13.335269 0.54724693 -12.53016 1.5438551 3.017308 -2.2929928 4.2716255 -7.179317 3.560702 -1.9774973 9.028148 7.3039775 1.4936599 6.5690947 2.4937792 8.836916 5.999598 0.42967486 2.6914978 2.252056 1.2686067 0.39578092 6.5057845 15.035448 6.925321 -3.0408773 -0.28298157 -0.18876934 1.4129958 10.195558 2.8960876 -2.0955586 -10.234625 -7.763096 -5.0709496 6.402791 -3.6812646 2.7867646 8.8707695 -5.3726854 -1.5323714 -4.137411 -0.77077067 12.226316 -4.981238 -11.655892 -10.821087 4.104243 6.1304765 4.2170787 2.3026798 1.7026722 3.8199754 3.8440228 -4.503215 -2.0020351 12.08502 1.3483486 -16.848078 -8.095374 -3.3219202 -2.687408 -4.956533 -0.49910206 9.963331 1.1212655 -0.94971293 -6.6017456 -2.8595111 -2.1121325 3.247729 3.5947633 -8.416567 5.8923435 9.318228 9.234976 -1.0533382 -15.254782 -7.867707 4.2892365 -10.38412 -6.458775 4.5556016 1.134486 3.8737884 -6.355124 8.166043 3.3139138 7.378768 -4.252315 2.220569 2.0911407 -1.5325496 2.5569775 17.631563 18.743916 -0.21009016 -4.8957834 5.3770256 6.9671783 0.69091374 -4.5873427 -1.7355015 -0.5946834 9.951769 -9.958109 -8.959643 -4.2286077 13.7382765 6.195445 5.4690633 -7.7452064 23.52544 0.26486805 3.2449353 -17.965134 -1.0131379 -4.8601522 12.212163 6.9440784	6-kestotriose is a trisaccharide that consists of sucrose having an additional fructosyl residue attached to the fructose residue via a beta-(2->6)-linkage. It derives from a sucrose.
71627176	0.083244026 39.48054 20.710964 -13.260553 12.04283 -79.066246 3.2476406 10.720779 35.831154 19.446081 8.222657 -33.69427 -33.59745 22.87017 16.873083 -18.700016 15.199 -17.95411 -106.897484 42.60129 -33.340477 -58.157997 -40.65608 -43.394592 -43.241703 25.41421 7.1868906 37.8708 -6.13089 -29.899767 7.986626 -11.694344 9.855706 42.897404 77.203674 8.318895 -25.506721 65.138214 1.3901557 9.252387 -50.25625 -4.060761 -11.139568 -1.6613598 -29.579716 0.8585076 -5.473924 27.740032 -4.283549 86.45075 39.26718 -5.07778 44.9537 11.183785 64.26257 -13.235528 -11.187717 28.55206 -15.2455635 -14.646068 9.439808 -46.421963 5.813953 44.590008 -7.594682 -2.004944 11.360453 9.594281 3.0458145 -30.311296 0.61220884 15.243801 -39.183693 31.340769 -1.126294 -18.384354 -61.201473 55.981277 -5.5053344 11.762631 -41.556496 -30.47054 -16.384413 18.809093 19.322153 -6.0201044 42.013092 18.163826 52.365505 -25.56915 0.09133181 7.218172 9.3689575 5.042223 -3.6636176 -22.17889 35.911385 7.616912 14.152251 2.679448 45.472313 9.772473 -57.262096 -3.1553774 17.258064 24.729733 7.149056 7.137342 12.891816 35.520954 -35.323887 32.259487 1.4812554 -10.364098 58.338295 -34.50492 -21.600338 19.908535 48.135777 45.290695 58.353146 17.742975 -63.53455 -13.397627 27.405283 -101.77547 72.00841 46.693542 -41.36334 42.37024 21.87298 -2.1834447 -46.84333 67.19113 93.07036 14.777253 31.034075 -5.4715843 75.44809 47.965775 -42.990658 4.2223144 15.169378 21.826271 101.82341 -51.642384 -38.12105 81.45676 -62.439632 14.356925 45.69502 16.978035 -42.663616 15.962765 -15.442384 34.866104 78.74194 58.53932 95.82182 -18.261831 -81.4079 5.855181 -44.679123 -14.468826 37.841244 -8.925439 117.00745 41.1509 -45.441483 13.403832 38.83063 55.070988 27.676947 -13.344306 -15.889239 1.4800482 70.37134 48.709816 -30.817759 -27.991077 -37.799767 12.204886 -43.33335 0.6583222 19.493744 -3.8440444 14.972145 -30.74081 19.576681 8.497837 27.581757 44.06945 1.3258762 23.86054 0.5090988 30.63701 4.939926 14.961376 13.61602 9.867126 -11.840493 -7.702359 27.928658 56.181793 26.06285 -16.686705 -12.555518 2.8014307 -4.4420223 35.434155 -1.1769259 -13.28422 -21.674395 -32.74415 -21.22553 29.758986 -21.15612 3.129709 36.10588 -29.509518 -15.587176 0.96354043 -8.469964 41.389595 -46.667503 -34.199028 -45.36085 7.645738 9.5104885 25.805899 1.8515468 14.600634 1.2908727 -2.0239768 -9.223471 4.7830667 66.47868 -0.5650802 -56.47973 -18.142471 -11.920896 -14.130932 4.391981 -11.926141 41.121037 15.033463 9.838806 -34.00259 -13.210623 6.2589436 21.25057 9.546335 -21.462696 21.251694 27.723543 28.36463 7.4934855 -72.65044 -37.636333 6.0410085 -24.870392 -32.07336 10.434335 -11.496669 23.99407 -19.822502 27.847876 5.7580404 44.998455 -12.428182 -7.237832 -0.6894485 8.516643 0.61277527 63.925888 74.62573 -11.977698 -39.709118 38.937916 16.178806 1.4099449 -21.03863 -4.709593 -6.60987 53.841312 -26.321152 -17.765972 -19.852694 54.553345 20.098127 27.571472 -15.519934 73.66009 -4.3941545 28.5069 -62.24693 -0.53367054 -12.897363 36.67303 25.05967	N-{alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-AOPE is an N-glycosylated dialkylglycerophosphoethanolamine in which the dialkylglycerophosphoethanolamine is AOPE and the glycosylating saccharide is the branched nonasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It has a role as a neoglycolipid probe. It derives from an AOPE.
72551486	-1.9852837 6.8541393 -2.4517574 -5.388196 4.022211 -15.574529 -9.281659 4.1309156 -7.3904705 4.432556 13.162967 -13.321367 4.5231123 15.70579 11.927717 -0.027570551 6.3063755 1.0643518 -16.883167 8.076181 -6.1069126 -9.185129 1.1278194 -12.5974045 2.4728823 1.5088444 1.3745328 13.348381 -4.124362 -3.525022 -0.28108525 -4.054543 6.193884 5.646957 0.56827825 4.2805147 4.8581285 2.8272507 -0.31624177 -3.6178098 -5.26758 2.9422836 2.046763 -9.403739 2.8528888 -5.3436418 12.851549 -6.4881926 1.6189253 9.522212 10.303118 0.95424604 3.658157 3.4454632 -3.0470166 2.6838355 -12.588984 -5.5864453 -3.4792953 -1.3555901 -6.0860085 -1.4628195 -3.3566062 2.042548 0.98604226 -1.935951 0.7789915 0.9122764 -2.9999933 2.8445477 5.2927585 1.7824283 -0.41775885 2.45675 -3.4689462 -7.6122513 -12.219021 16.324726 13.269364 9.52483 5.703107 -5.7298017 0.42265242 -2.122404 -0.55048347 -2.9518228 -1.0045775 -6.401056 15.236508 -6.1013575 -0.34586513 -12.454977 -0.98108554 -0.39340353 0.98872197 0.061628893 2.233678 1.5213062 -12.313446 -0.08236526 1.2414086 -11.28997 -11.868897 -2.246706 9.581158 3.9104702 -1.4234492 -7.73241 5.432948 -2.1705577 -6.43472 -4.7663603 -4.165394 -4.1211386 12.5986805 -7.9482965 4.645385 -1.3388734 2.8898704 11.491956 5.6770372 -1.0453992 -6.9066963 -4.2843595 15.419199 -13.146524 6.5863733 11.516126 -4.6706944 2.6108785 3.9132168 1.1482868 -12.481182 -2.8699932 14.188624 9.347043 -2.9309084 -8.268503 4.543349 10.437848 -3.5394378 -0.06391674 -0.2392295 6.8208 17.371351 -12.319613 -2.3125217 0.99599695 -12.192191 2.490605 14.874996 -6.720478 -21.986095 4.356761 -4.886378 3.2828836 7.8811226 -0.33428442 -0.6125317 -14.413939 -3.46751 -0.27256358 -0.5027449 -5.400357 12.819526 -2.2342994 17.268011 7.018666 -4.0636616 -10.357301 -2.5641263 3.094164 11.728225 -2.811539 3.6262946 -3.4275908 6.2369695 -0.7228407 -7.321524 6.918837 8.238846 -1.9851419 -15.923734 -6.7839212 6.3514714 -2.4092772 -9.57899 0.029150426 -2.68523 2.4227648 9.438086 -3.0180972 0.84679323 0.9542396 -10.352822 -1.032442 9.375995 -3.5008297 -1.5076824 -1.934298 6.1419854 -15.317185 3.8515851 4.1750937 0.8542603 -2.6020374 -2.1707623 -5.7812047 10.226768 3.7019606 -0.9128789 10.819184 2.7529335 -3.4475427 6.5671916 2.6320007 -0.65208435 4.2292333 -1.7375263 -7.7362394 4.4970684 -14.655416 -11.738499 -4.02839 -9.701275 -1.6785204 8.046665 -4.549 0.3435108 -5.799489 8.108588 16.200779 6.4657907 -3.2558274 -7.349887 -1.5766705 -6.753095 2.4254158 0.18782935 -6.3110304 -0.30296364 -8.464656 -6.2833614 0.9113645 2.188331 -2.3772383 1.566182 -0.9729456 -4.8041873 3.211153 2.8338385 14.3937435 2.3788126 2.821962 -6.225474 -1.5209887 6.3682704 -8.038301 -2.2183483 -9.610265 -1.6424966 -8.541449 -9.77398 4.328199 -15.238558 -0.33256495 0.18764226 1.5018361 1.0481988 8.344259 3.1702185 -5.5481305 -0.9275942 15.482279 13.629537 -4.6269975 7.04045 11.075818 3.4901521 0.07625173 -14.695164 -10.5513315 -7.5789595 12.226047 9.068363 -7.807866 5.8607135 -1.5249089 11.602491 3.4185128 -0.56642944 1.1372974 10.47448 -1.3651575 3.3987803 -8.605012 6.4452634 -5.6247396 3.1949368 6.5460744	(2S,3R)-cis-epsilon-viniferin is a stilbenoid that is the (2S,3R)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2R,3S)-cis-epsilon-viniferin.
71768166	3.5469697 3.8133075 2.2467275 -9.598579 2.3255541 -6.853709 -2.316092 8.551222 -7.2034016 4.2762384 6.409533 -12.006703 1.3595339 -5.437729 -3.6618 -5.6281347 -4.618357 7.219476 -10.664912 -1.6820594 -8.759534 -5.970914 -0.31426373 -18.434027 -2.9977574 11.553672 1.2914509 9.800434 -7.6337304 -6.2366776 1.118051 -7.444187 -0.7083739 6.9709463 8.084169 7.482167 -7.694619 18.523767 -3.8358817 11.697273 -3.7829387 -13.4052305 -0.38640964 -1.8543162 -12.523382 -0.1444078 -4.277908 4.2088075 -1.539344 8.603351 9.855075 5.167138 7.378725 7.885369 6.6887007 -9.778624 2.9913588 -2.1621654 1.3084096 -3.0778556 -3.1344264 -14.15812 1.2221788 15.696391 9.095757 1.1526257 -1.3502942 -1.9369699 3.3277864 -3.1480799 -0.22705075 -3.0911908 -5.5126095 7.892116 -3.574437 0.339426 -0.19172953 6.290775 0.9462019 1.3762702 -9.782379 -3.4155858 0.7847036 8.207942 3.1335928 -1.3205833 4.775219 4.939137 14.773086 -6.447002 3.734228 9.026774 6.6031117 -2.0847254 0.8849945 -1.1270077 1.4176072 -0.8027067 5.891536 11.123843 7.7121267 6.8163505 -6.783657 -1.5450847 -11.685068 6.99047 2.105573 3.2456927 5.0518794 11.757778 -6.089835 8.169431 -9.621207 -1.3096292 2.862628 -2.163591 -0.6660851 4.4097295 8.8371935 12.854696 15.723795 5.4290953 -10.722662 -1.2935576 4.0717382 -17.951187 8.403119 14.28474 2.3112333 6.2791004 15.917712 -9.620627 -5.125206 5.047399 8.566439 -3.102348 6.9616137 3.4939883 17.412836 -3.0485823 -9.380765 2.0071208 0.88244015 7.458218 14.725486 -19.216328 -6.5272293 13.701307 -9.219041 1.9850248 4.0959783 -0.16342527 -8.353218 3.3040614 -7.0340514 5.090335 8.632885 13.027185 17.700478 0.8471016 -12.080875 3.4417188 -7.3448396 -10.482407 9.969965 1.4079436 7.3541293 12.052623 -5.701519 9.8163595 4.6159935 12.152485 -2.4896722 0.72033006 -3.1105876 -1.7094107 17.583942 6.938647 -16.933765 -19.271769 2.82151 1.975924 -6.6627903 2.116636 9.395001 5.6536684 -3.3277028 0.8571812 8.072334 13.123572 3.7311518 17.244501 -4.96571 -0.9127176 -2.2512648 2.3980172 0.10891481 9.613553 6.821701 1.3236591 -10.110979 -1.1297593 4.73636 4.5050464 2.318736 -11.668611 1.5150234 0.8589047 0.56073684 1.1377857 -5.4091177 -2.019131 6.999132 -11.6890335 0.6846405 -1.7066214 -11.2960415 -2.508038 10.85549 -5.239117 -4.6296744 7.343171 -6.788965 5.7820663 -24.58351 2.2980437 -6.3055615 -0.19737294 -9.633966 11.085521 -1.0159029 3.1944048 -7.92777 -5.3386984 1.3157159 -0.25131315 14.616416 0.58979565 -4.793427 2.668219 -0.95597816 -5.005486 4.2936716 -3.290292 5.241909 4.8554173 3.7523036 -3.293408 -5.8354125 9.67409 7.896486 -1.2651141 -2.1197696 4.511668 0.5643376 -3.796193 7.6054807 -11.024337 -8.747393 -5.431404 1.8309957 -7.477662 -0.25464073 -5.869738 6.813572 0.120491356 0.8366653 -9.499483 10.918584 -4.299981 -7.006626 -5.348722 1.7167926 4.2824545 1.124664 13.746853 -4.984987 -6.0302906 8.93803 -6.5080705 -7.3268275 -2.7202232 -5.232636 -3.8665013 11.978334 5.076457 2.0661695 -0.15379494 8.227058 7.651592 11.941235 3.7541442 7.5560985 -0.52119356 3.797085 -10.2296 7.7332525 -1.24299 6.9971094 6.7207603	(R)-2-hydroxyoctacosanoate is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxyoctacosanoate. It is a conjugate base of a (R)-2-hydroxyoctacosanoic acid.
70680274	-6.6335387 10.673626 6.399578 -1.7831423 1.175437 -33.90305 4.552823 -0.7078765 20.019953 8.511011 0.35394302 -8.173342 -14.813389 7.0606346 8.108366 -4.8139343 8.779739 -16.36432 -39.14114 18.90326 -9.831991 -27.843794 -20.05664 -9.433416 -14.085318 3.262196 6.5291066 10.8086195 2.397531 -12.21675 4.45868 -4.193273 5.5763354 15.645677 27.219273 2.252831 -8.890191 17.960608 5.660094 1.302138 -17.441889 8.730894 -2.417488 2.0411549 -6.327395 -0.41774216 -1.2165126 12.550819 -2.521798 36.287163 13.429957 -5.3294845 17.946342 4.552303 27.3912 -0.5535445 -5.9447284 17.938896 -5.824175 -4.7264037 9.199838 -12.240262 3.7312043 8.942711 -12.292542 1.7212572 9.553146 6.1469145 -0.7418375 -12.047299 2.2803059 8.124788 -20.841553 6.5620995 -1.1334121 -11.197428 -30.800333 17.86033 -0.5740524 4.1912007 -18.817003 -13.428388 -10.613913 5.8429055 10.774473 -5.5864863 15.241844 4.9210157 15.222854 -5.140569 -3.1574461 0.89781135 0.18485826 9.421953 -4.360362 -7.0044026 16.504366 4.1513166 -0.5533158 -6.420517 17.286713 -1.246384 -24.412846 -1.7791054 14.339347 5.6269774 -4.1648154 1.3891902 3.2087998 11.081549 -13.888166 9.699659 4.2255554 -2.7863233 24.745785 -16.65255 -6.622837 10.736064 17.241844 14.498604 15.146811 5.567922 -18.601233 -6.7608447 13.24494 -32.94555 29.66272 15.13202 -20.607344 15.556095 0.9703514 9.767153 -24.06609 30.391737 35.896053 6.5326376 7.5437927 -5.9588003 30.670527 23.946432 -12.775966 -1.0429852 5.478307 9.31894 38.55768 -16.312502 -12.820155 29.320282 -21.963467 2.861817 13.76931 6.9903345 -17.775692 8.441001 1.4418393 8.254808 31.70348 17.770685 35.667347 -7.9182043 -33.6411 0.90780973 -16.880259 -2.1492362 10.686214 -5.419401 46.85562 14.832773 -21.035131 0.6816681 13.989377 19.554274 15.380119 -2.9753184 -5.5545845 -0.38946903 26.083015 24.865862 -6.6093225 -5.031716 -17.087578 3.6079419 -17.241667 1.5964819 2.3210068 -5.257149 3.343505 -13.128704 6.2617655 -0.9550786 13.12915 8.967567 5.3590746 10.489965 1.6114768 12.317264 3.9197974 2.4949157 4.3566985 4.2640615 -0.7758229 -4.0924983 9.048954 23.461563 7.774707 -2.0880668 -1.840539 0.93732405 -0.7811078 12.957415 3.5393362 -4.8069897 -11.629155 -6.1398487 -8.087793 15.629351 -5.4857326 -0.5887658 9.209393 -8.944323 -2.9293377 1.6835427 -3.9308057 16.92878 -7.960702 -15.049496 -16.572817 7.0658007 5.7474527 10.282445 -1.0321082 4.038401 2.453436 1.2780929 -3.234048 3.4422188 17.033579 -1.7551218 -24.321545 -10.985407 -3.9847028 -0.75317323 -0.3832472 -6.122103 13.925142 3.3124673 3.2962031 -12.157857 -5.538267 -2.9805624 6.718646 6.366189 -9.8959255 9.878438 9.355219 13.835859 1.0635427 -24.639677 -10.358966 5.58023 -10.543787 -11.994099 3.5773282 -3.1757345 3.443451 -6.6561866 11.892345 11.292859 18.756798 -5.251875 1.6607459 0.9775167 3.9299247 3.0613308 25.520525 23.566837 -3.926776 -11.491714 13.567406 12.231555 -1.3034785 -3.1614103 5.494226 1.0898252 17.2154 -15.966955 -9.069917 -5.437567 20.78429 5.5790668 12.162847 -12.039658 30.53737 -3.5813434 7.528155 -28.040949 -5.237905 -5.613932 15.251168 7.6582694	Beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino tetrasaccharide comprising a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine disaccharide, to the galactosyl residue of which are (1->3)- and (1->6)-linked two N-acetyl-beta-D-glucosamine residues. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
132282491	8.22812 23.881948 6.0626373 -11.589017 8.297746 -32.03004 -4.8408413 18.768583 5.636239 16.691349 18.606747 -19.049795 -2.5106525 9.884006 6.535019 -9.158497 9.180003 2.245078 -46.75402 17.209152 -24.217026 -24.924458 -21.799595 -27.353035 -21.836164 13.789043 5.117643 27.571568 -10.784779 -17.87508 1.682918 -2.7726324 3.925352 21.700848 31.064781 11.9948225 -1.111161 31.906685 -2.4585168 6.4857225 -17.05655 -5.1843715 -5.234705 -8.345835 -25.331707 -0.8360358 5.0278654 3.0029721 -2.538762 19.628195 26.582985 0.01355838 18.630735 13.112575 24.959457 -10.335395 1.3694531 2.363723 -7.523914 -15.18394 3.4161978 -20.199045 11.067744 28.344454 -1.5138547 -1.8354529 5.3339167 2.81221 8.161124 -2.4193876 0.6854183 7.1432905 -27.219866 16.11061 -1.4860319 1.755725 -23.989885 18.199997 6.991906 9.163643 -18.062716 -12.3127775 -0.33688837 15.165218 5.1985416 -4.5456505 15.713112 7.5252476 27.681839 -16.947634 -2.93708 3.1077285 12.894136 2.568965 -7.003146 -3.995702 16.766617 -3.7306345 10.210061 7.7809987 17.269932 11.886609 -18.35027 -2.8178988 -2.9380832 4.58694 2.0228813 -0.02792725 10.359876 30.547144 -23.766182 1.9679222 -15.9558325 -4.55242 20.101133 -7.432761 -6.3032146 6.8511868 20.851414 22.597546 28.347115 2.4962325 -32.45271 -2.0131783 16.473904 -40.17863 37.8995 23.981226 -8.775268 27.357487 20.444632 -5.126142 -25.171389 26.887611 37.564934 -0.5287505 14.132198 2.0095615 39.075645 20.923111 -8.581566 -3.8092563 5.5919213 20.658937 39.799927 -35.06032 -14.600269 40.249187 -34.17987 4.9207387 21.084332 1.7940538 -29.39595 6.665656 -12.952342 10.764126 28.266426 30.95797 39.74518 -14.809932 -26.618694 3.2140906 -28.748125 -14.511772 15.32642 -9.543674 40.927807 22.889023 -21.660181 2.6252167 12.10286 21.367908 12.147392 -6.598269 -1.3900707 -7.1282525 37.736908 15.40808 -12.480406 -12.626817 -0.38263375 -1.2453012 -13.650986 -1.0163255 21.01476 4.4222527 -3.0375333 -7.3869624 6.8317323 4.669167 19.355396 22.513765 2.288864 -4.765773 -3.9251065 12.259277 4.149072 1.4146742 3.273047 1.2115313 -12.430827 -10.306192 17.234854 21.868269 6.2489967 -4.1555896 1.8669982 -4.658845 10.784719 14.2669935 1.9271709 3.2574298 1.9162632 -6.0257053 0.31648648 13.723423 -10.112681 6.830174 18.395267 -6.083438 -6.5669255 -4.2635818 -12.309527 13.686625 -30.822159 -10.566352 -13.370781 1.9834523 -0.95757294 4.81696 0.011286765 14.374076 -9.565663 -7.5180354 -2.7027967 2.0881195 29.425303 -3.7266316 -10.892157 -7.326709 3.3559294 -3.6669009 0.1364255 -7.0543866 16.410927 2.6117013 3.4591265 -12.450931 -6.8532705 3.7993586 19.791245 7.664177 3.0427282 4.6294084 0.21895286 8.126224 9.993832 -31.521332 -12.645316 -4.9217243 -6.175261 -14.476962 -5.5875607 -5.9989753 10.629008 -5.9229474 12.373824 -2.1184769 16.77137 -8.951449 -5.179469 2.8421814 13.757734 -1.8792983 25.292011 18.628366 -7.0170684 -18.708864 6.790303 -0.024384618 -2.5392776 -8.485719 -9.7461815 -1.235094 19.27576 -10.207885 -1.4684371 -8.41465 17.584547 0.7750057 18.507137 -5.464559 23.86481 -5.525101 6.1417875 -25.92376 2.2662177 6.6090407 11.149269 12.360545	Oscr#35-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#35. It derives from an oscr#35. It is a conjugate acid of an oscr#35-CoA(4-).
42546	-1.1660042 3.0321853 -2.3683577 -1.6345029 0.46487793 -6.1751814 -4.7210617 1.3544825 -1.134238 1.269518 3.935619 -3.7815292 -0.38490677 3.2704394 2.3029144 -2.376764 1.4672498 -0.2748415 -6.91602 3.4481616 -3.0108967 -1.0730822 1.3815526 -3.297695 -0.043867096 -2.555753 -0.9332564 2.9652002 -2.8008037 -2.9813132 -1.5170549 -1.1372937 0.98273283 4.4356923 -0.36158243 3.3314967 -0.54039514 2.9079483 0.8199155 0.3970107 -1.5398966 2.328382 0.7851426 -1.4182124 -2.6857224 -1.9995122 3.842849 -2.2447429 -1.921832 3.1044784 3.7078803 0.96952164 2.0980744 2.790708 -1.559328 1.1336813 -2.6866806 -2.6901963 -3.4933896 -1.6919293 0.7415583 0.12464959 -0.5719712 0.86109483 -3.1029053 1.4105327 0.6673855 2.3003035 0.108768106 2.8389175 0.72714686 1.5497234 -1.7515566 0.47268403 -1.6296093 -2.0938613 -4.8718925 4.4252033 5.0105867 7.0986476 1.0746579 -3.4068818 -0.8148845 2.0719981 -0.4935385 -1.665681 -2.644284 -0.08126952 4.8785543 -0.555267 -1.3613033 -2.8416178 -1.2782658 2.804903 -0.16408147 1.2034516 3.1500378 -1.8970978 -3.4124153 0.82732666 -2.6884604 -1.4770392 -3.8160121 -0.56618416 2.409869 0.104121 -0.09288134 -5.220994 1.0664917 1.5630716 -4.003847 -1.8397446 -2.374535 -1.372287 3.5608065 0.067968555 2.9969194 1.5758668 -0.8831704 3.957194 2.012344 -1.8062804 -3.9537735 -3.0887527 4.6693187 -3.2774625 4.913224 0.66820407 0.7642218 1.7354493 3.8820782 -0.8146395 -3.3865383 3.8423526 2.578943 1.275335 0.113836646 -3.0546176 1.1116066 4.0439267 -2.0903137 -1.1900082 -1.7546203 0.04580173 7.1714115 -2.4311118 -2.822268 3.0540173 -2.838525 0.5082975 5.6500983 -3.4912024 -3.487154 0.28483945 -1.2310443 0.9664825 2.5347419 -0.5671171 1.5455233 -3.5314796 -1.48312 -1.2066787 -3.3655393 0.6706427 3.3814425 -3.1594331 6.8705573 2.9629636 -4.587495 -2.0870945 1.9189526 0.47769696 4.1838183 0.22250628 2.2396412 -0.8333074 4.514214 2.3056505 -2.947465 -1.5754213 3.912282 1.4285324 -3.095277 -1.0034885 2.3407428 1.3536829 -4.607135 2.3829136 0.47545573 0.6873976 4.509505 0.23103148 1.8027878 -1.0219711 -3.0651126 -2.5740716 3.781559 0.098768294 -0.7771793 -1.0873973 -2.1439538 -6.4472485 2.2960362 3.9125857 0.8992999 1.7543044 1.4116894 0.66657317 4.4753337 4.5306444 -2.498508 3.6923387 0.30144083 1.5765429 3.4596028 1.1625558 -2.0491796 1.1526554 -0.80783474 -1.3477457 0.7771994 -4.1341457 -4.3570566 -0.39868844 -4.030505 -1.5982653 3.3941185 -0.27818614 1.6349331 -1.5178331 2.2262826 7.748003 -0.76997125 -0.41146302 -1.1169707 1.8386652 -0.30046263 0.137081 -0.65959555 -0.12092708 0.3731642 -2.0596313 -1.7244409 1.1512476 -2.7654984 -2.2488923 4.3109627 -0.5794746 -2.650701 0.7809732 0.6809127 3.0220368 2.583367 -1.5429633 -3.6757884 0.99581176 1.0977452 -2.5439537 1.7792258 -3.464894 -0.114736795 -2.4463284 -1.8495778 1.9329064 -1.8773471 -2.6484528 -1.4327731 2.4315295 0.5956582 2.7573378 1.9320693 -1.9935067 2.0200284 6.4320197 5.9546175 -3.5168068 1.504259 1.4989543 0.83977437 -1.0657675 -5.604704 -4.4343257 -3.5268018 4.5323496 4.1736083 -3.0360126 5.192008 -0.6873071 2.962061 -1.472179 4.4544706 -1.0644766 4.5476704 -2.173669 0.8010683 -2.7577844 0.40896654 0.9411589 1.6310576 4.024948	2-aminosulfonyl-benzoic acid methyl ester is a benzoate ester that is methyl benzoate substituted by a sulfamoyl group at position 2. It is a metabolite of the herbicide metsulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a benzoate ester, a sulfonamide and a methyl ester.
766746	-1.6632824 4.864136 -3.8716412 -3.0546405 -2.860086 -2.375831 -5.026506 2.2737098 0.70272684 0.6207402 2.5622008 -5.6666627 1.2163328 7.1217732 1.9296846 -1.9569883 2.1455846 0.84560066 -8.432736 2.5674286 -3.592441 -4.158947 -0.94797236 -2.5713458 -3.7304475 -1.9845676 -1.744035 4.704668 -2.256846 -6.5349283 0.93935007 -1.3471231 0.78862435 6.003276 4.02609 4.946556 1.5927104 1.2542936 -1.9037259 0.6146342 -1.1066158 2.1761637 1.4430332 -5.6558566 -4.455591 -2.441791 4.4818482 0.61916685 -0.866958 2.1903112 6.4900465 -1.5096753 2.4842432 4.207101 -1.7360362 -0.06265554 1.042768 -2.670883 -2.2661014 -0.7991107 0.7538488 -3.5653286 -0.31049305 4.775859 -5.226752 0.10785197 2.4435287 5.080111 -1.7127911 1.8976488 -2.461168 2.6779146 -5.412295 -3.7243161 -1.5449129 0.07790583 -3.234717 4.9520583 4.9337564 8.83204 2.2776656 -0.99161774 2.0724561 5.02548 -1.4853259 -0.73895806 1.7352198 -1.4995534 5.680962 -2.6541333 -4.0154576 -3.7533393 -0.94373095 0.38879535 0.10789211 4.925329 1.0797942 2.2020457 -4.914459 -0.3973028 -3.1276672 -5.666121 -3.6030424 -1.8362122 3.770115 -0.63575417 0.786524 -3.069113 -2.8584282 3.25474 -1.1658694 -3.6586058 -4.6312866 -3.321144 4.502676 -1.0998738 2.903776 1.0229833 2.6575935 5.847832 2.3296041 -1.8807623 -6.240877 -0.38655436 6.0267153 -4.8401647 8.464878 2.7019823 2.134815 1.8496976 5.2142143 -0.36624223 -7.1749177 1.1662822 7.3477173 2.2780068 -0.7243151 -1.4100145 5.6201715 7.3314886 -2.0838323 -0.9041035 -4.394432 1.9589359 4.633349 -6.4625864 -4.1860023 1.9999726 -4.9317145 -0.0046476834 2.5677924 -1.949673 -12.246216 2.7069676 1.6663189 -4.483557 4.6699324 1.8453349 1.804759 -7.0561647 0.6710617 -0.17728576 -4.852663 -0.9743153 0.3058982 -3.962931 8.016583 2.7004864 -2.6508174 -3.493344 -0.79086643 -0.18619289 4.2420864 -1.0397649 0.28883636 -4.484201 1.9288368 2.9902692 -2.001213 0.32515624 3.3213966 -2.4109526 -2.3149176 -0.67344874 4.351516 -1.2679994 -5.8471794 7.032996 -0.44203493 0.89369595 8.1696205 1.987357 -1.3444827 -4.580235 -1.1497996 -3.4101255 3.012997 -1.3978887 0.29221052 -0.44528648 0.49102136 -3.368536 1.1065055 6.2318897 -2.855838 3.6142528 4.539562 -3.5952268 6.243717 3.4688392 1.5403503 5.273901 1.9562238 2.838241 5.7530537 1.6933825 -1.4109464 3.690795 -0.16958028 0.16474026 2.3611336 -10.018221 -5.940835 -2.046533 -7.184798 -1.1374489 3.943669 -1.5642238 1.626256 -2.205124 0.12696554 7.2323422 0.27611846 -3.804316 2.072077 0.48923856 1.4425724 0.5383584 2.966838 -2.1530955 -0.57061666 -2.2426004 -3.9706218 1.6136028 -0.102370344 -4.06059 3.4175873 2.5201218 -3.5401437 -1.8773916 5.0581865 1.6389879 1.6132491 -2.0752368 -3.3222234 2.0592632 2.9602084 -3.0100298 2.2026772 -3.562482 -1.8895332 -1.5860021 -6.3004723 4.0479317 -3.9477649 -0.3631854 0.43837923 0.7325916 1.2519132 1.5099983 3.2186675 -1.3556966 0.70613885 8.180023 7.6608796 -3.9345913 4.235022 4.2741675 -2.2807837 -3.5080788 -4.7526593 -3.1248224 -1.2062936 5.292774 3.9355767 -2.3248858 -1.8030311 0.29599106 2.969969 -1.8208278 4.5279098 1.1491946 6.3621335 -3.3487296 -1.8298838 -6.0946226 1.0170181 0.5116468 0.47872037 3.9219582	(S)-imazapyr is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid that has S configuration. It is a conjugate acid of a (S)-imazapyr(1-). It is an enantiomer of a (R)-imazapyr.
667484	-0.6426022 5.474153 -1.6814357 -3.713718 -0.11097804 -4.8070683 -7.0162783 2.8968198 -3.646828 1.9613887 5.036218 -4.5841274 2.0454323 4.248977 1.6288424 -2.3849616 0.77998805 0.9419343 -7.4090705 3.2961664 -4.5705414 0.43181562 -1.1893404 -4.2267904 -1.9958682 -1.9071736 -1.7565192 5.414674 -2.0525305 -5.805599 0.028317295 -2.1073542 0.5773566 2.1605814 1.6625936 2.299099 2.94992 1.9314625 0.7715651 0.57256526 -3.315388 2.2076242 1.8216397 -2.7310243 -3.8188872 -1.89804 4.4921994 -1.7912054 -0.61620605 1.1059822 6.3393564 -0.07375723 1.9130732 2.271909 -0.9840796 -1.3532748 -0.8683915 -4.4127917 -4.094667 -0.41813397 -0.896272 -2.2015939 1.0424024 4.529245 -0.9382418 2.8570797 -0.41374433 -1.0574917 0.47394395 2.423274 -1.9294839 3.201128 -3.018873 0.4701659 -2.3603723 0.79810107 -4.0815024 4.4169154 3.106774 5.9615455 0.6482868 -1.0466948 2.047744 2.4531085 -1.7227132 -2.0546358 2.8769598 -0.69342417 7.688713 -2.271033 -2.2926059 -4.0715656 0.22636642 1.6558614 0.12006112 1.9925755 -0.33903143 0.6452877 -3.9203804 -0.36251932 -2.0088627 -1.4274795 -2.522138 -2.20848 0.5336089 -0.41894096 0.9525345 -3.9231513 -1.1542299 3.1441486 -0.5485669 -5.0465226 -4.86788 -1.6193428 3.6886628 -1.5857067 2.9613812 2.7737699 2.0234663 3.2409213 1.0941842 -1.6321368 -4.66545 -0.26090208 5.066762 -5.7240453 5.3165503 5.117846 3.5016043 0.95049185 4.894084 0.28170073 -6.876614 3.351985 4.705229 3.025875 -1.7671169 -2.8267136 3.3845022 3.6775255 -0.9471406 0.82559144 -0.4019778 1.9149898 7.952305 -7.4591336 -1.2826761 2.9105182 -4.9976206 1.888331 6.135419 -3.120053 -9.056599 1.6677073 -0.7990243 0.11038508 2.5091736 1.6369491 2.8876553 -5.8371477 -1.8794262 -0.72632754 -4.848087 -2.7679925 1.5630709 -3.9947822 10.07939 3.6270146 -3.6795652 -1.2503173 -0.38433722 -0.6729543 4.9624853 0.76521003 2.657119 -3.924144 3.9613717 0.8877826 -4.482683 -2.1331646 5.1888466 -0.101083785 -3.150218 -0.6596493 4.5317655 0.19243956 -5.8369617 3.3535345 -2.364327 0.63417697 6.744154 0.1654438 -0.31027156 -3.0942981 -2.0608778 -2.7999668 2.2904108 -0.24978927 0.058613498 -0.048695534 0.83849835 -5.582321 1.1732634 2.884919 -0.4206676 1.9544251 2.3763726 -1.3449125 5.3512383 3.740263 0.7399366 3.1433003 1.9731634 2.838078 2.73369 2.4822364 -2.6367323 2.2767272 0.9458661 -0.5394466 2.4757094 -6.274829 -5.4219255 -2.151475 -7.9080133 1.2841398 2.8661256 -1.5113285 -0.0895847 -2.0199187 1.9346638 6.663574 0.7476123 -2.2351942 -0.04116538 1.5216258 -0.22767657 0.6561469 0.906641 -0.43263137 0.254995 -2.8730373 -2.1210034 0.39149168 -0.3185011 -1.9885038 3.0851955 0.14364415 -4.8574433 1.0150901 3.273642 4.7656775 4.260863 -2.6135378 -2.7289264 0.93754053 2.040805 -3.5778725 -0.14913826 -3.7203255 -1.0026114 -0.28413188 -5.0103045 0.9653784 -2.993547 -1.3412961 -2.5464036 0.5947811 1.4870752 2.4885216 1.1646687 -2.0855634 2.1063025 5.402347 8.311528 -4.1249366 2.316101 1.8554709 -0.9880624 -0.7570822 -3.9590743 -5.050606 -4.110101 5.751502 4.1208353 -1.1703409 2.9348996 -2.5534935 1.3728505 -0.75096655 3.6452088 2.4485738 5.0499353 -3.9345 1.5927384 -4.04736 0.15843794 0.74562895 -0.37873942 2.8933258	Etomidate is the ethyl ester of 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid. It is an intravenous general anaesthetic with no analgesic activity. It has a role as an intravenous anaesthetic and a sedative. It is a member of imidazoles and an ethyl ester. It derives from a 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid.
10425017	4.7793155 5.7514644 -3.9220445 -0.74147755 -4.8351607 -4.3067408 -5.9066057 -2.0701501 2.4411302 7.311984 8.216618 -6.21721 -0.5238815 12.964361 3.0188785 1.0706252 11.216403 -1.270183 -7.75407 6.091118 -5.231063 -8.053354 -8.493451 1.6552774 -6.6164265 0.6732468 -1.8396487 13.181253 -0.5690773 -5.6139874 0.026211977 1.2379627 -0.7470122 4.7100897 8.388854 1.0699633 -1.1129526 4.061921 -4.4628963 0.53280747 -4.897514 2.6385922 11.8081455 -3.2120838 0.13166818 -3.0662334 2.8087516 -3.4641776 -3.6867917 2.6018848 5.147362 -4.3026958 2.7457476 -0.7814792 0.34554642 8.050852 -0.7670878 5.0452967 -1.6241975 0.5986847 5.550052 -4.486395 -5.1248636 7.5174646 -3.0872693 -1.705408 2.0048752 5.287558 0.5864788 -1.8535395 -3.569345 0.50724816 -3.4446518 -1.5274287 6.617586 -4.864355 0.20303988 9.971241 5.2076726 5.5288544 -2.0532181 -3.272398 -0.60622287 7.986919 1.6351721 -6.5569463 3.2676647 -3.9254653 13.149292 -6.1497045 4.6606536 -1.8916959 -4.7668247 1.7298903 -3.419918 6.79107 -2.0741973 0.72123456 -5.491862 -1.0286673 -1.0662842 -10.792427 -7.978031 0.15854095 6.1054688 2.9306326 -5.4683876 -9.060881 -5.542156 7.4684224 -9.001512 2.6077847 4.604256 -0.66467834 7.730213 -3.272351 -0.79578024 -3.4633892 3.7137096 6.553616 1.6415393 3.1862066 -4.9490905 -2.9536383 8.6470995 -8.699952 7.7198405 4.01078 -2.5104272 9.045339 2.831202 2.5716105 -8.795715 -0.22540885 8.438145 4.2923007 5.6241994 4.2013574 7.113352 7.502267 -5.2050285 0.15236068 0.20541742 5.294361 -1.5410457 -2.8406878 -6.571102 2.878426 -1.5444609 -1.2463089 -3.7045465 -3.270185 -6.8890333 1.3806051 2.8144348 -1.4805431 4.720945 2.4324548 3.281878 -3.2212734 -2.130968 2.599774 -8.32154 -3.1815526 -9.71787 -2.3122773 6.5188737 0.0258068 -4.3177357 -3.2656355 -0.68901294 2.528936 0.7558029 0.6062477 -1.957542 -2.9019682 -1.5462474 5.8514314 -1.6687086 4.954711 -2.8038075 5.091623 -8.82546 -1.2717464 5.1573496 -0.027795235 -4.437863 3.603036 0.81701547 1.5131252 7.6732683 4.816345 6.4653087 -6.3970447 1.3988049 1.2560465 8.568811 -1.4606504 0.4546589 1.9336485 2.9823759 -1.4243381 5.28689 5.967148 5.5624676 6.7185583 4.2243547 -2.1520324 1.9334707 5.263356 -0.04016313 -0.28205281 -3.6161082 -4.985744 4.156585 0.5653334 0.80381185 -3.5458205 -2.170344 3.3060107 5.567417 -6.6917057 -3.6033437 -0.5298814 0.9200069 -7.7819924 0.23037684 0.12367313 1.1331506 2.1951308 -0.29381207 -0.7720139 5.769002 -2.838674 0.9792088 3.4109056 2.166524 0.12319435 -0.13721572 -8.904672 -5.4132457 -3.1236663 -6.209133 2.735478 -6.873722 -3.24157 1.0916864 5.7384367 -1.4302459 -4.735846 2.4677477 1.7554587 -1.6065364 1.4718577 -1.8523877 5.7703056 4.886282 -1.6228871 4.109515 0.69937944 -7.3580503 1.5831802 -5.206238 2.0734096 -7.041342 -6.2773004 1.0467641 -2.1546743 3.1538482 -1.2931236 0.28616717 -0.21177962 -4.802341 10.00744 6.154446 -2.3843095 -1.5437235 0.27370852 -3.3417604 -8.294019 -10.829783 -4.7839613 -0.8267103 2.6876693 0.3954341 -7.2758913 -10.20648 0.68789506 8.252094 3.7945063 0.54370296 -1.6863058 10.832 2.4220018 -3.4824827 -8.277976 2.7886531 -3.4147594 0.37187305 4.949124	9alpha-hydroxyandrost-4-en-3,17-dione is a 3-oxo-Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17 and a hydroxy group at position 9. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid and a 9-hydroxy steroid. It derives from an androst-4-ene-3,17-dione.
25245484	3.279831 2.890636 -2.0313206 -2.35139 -3.828932 -4.1433377 -4.438597 -0.48778868 -0.2853585 4.511931 2.2328346 -2.9707124 -0.5888487 7.7258987 -0.12131105 0.37479165 3.009488 -1.7284998 -5.193566 5.0375376 -6.493609 -5.911317 -5.617292 -2.5501416 -4.295514 2.2050025 0.65571296 8.405159 0.17356345 -3.482717 0.8943579 -1.4583744 -1.3288096 3.3308532 7.211248 -0.18890378 -0.29821643 3.1099296 -3.5765162 2.4075553 -4.2421684 1.1243597 5.4716735 -0.23788528 -0.046155334 -3.5100992 2.876544 -2.0753684 -1.4211372 4.7423844 5.806813 -2.5112035 3.0332725 -0.23743813 3.3157358 2.5551229 0.90884197 2.179864 -1.9728492 1.4855566 1.4681185 -3.6704023 -1.4939127 5.271468 -1.8825028 0.57950497 1.756091 3.7753043 1.7166588 -2.9505002 -1.0025654 4.064453 -3.7329164 -3.057365 0.5311429 -4.197005 -3.3441293 4.826669 2.7823503 4.358508 -3.4206119 -1.2720475 0.75178087 3.8452637 2.4457483 -5.6307874 2.6714854 -1.9436218 7.917008 -2.8888555 0.20554313 -0.63189536 -1.7678244 1.7386004 -3.4033835 4.0404253 -1.2695762 1.2777596 -2.7422297 -1.0468253 2.35978 -6.612476 -5.7337427 -0.46690512 3.5372193 0.23028329 -3.9989538 -4.440574 -3.81442 3.1186376 -2.8529773 -1.1456213 0.83368605 0.25418413 4.985459 -4.1463704 1.9286823 1.0121804 4.281817 3.0926971 1.8349843 0.838421 -2.123044 -2.0021598 3.7373936 -7.163159 7.6433377 3.62509 -2.4748285 3.7635732 5.6488447 1.6741992 -7.9302716 2.2747357 6.072764 2.2484365 3.5545244 2.1232123 5.7397113 4.193438 -2.919698 -0.18748702 -1.9105179 2.8843217 1.5821989 -3.496743 -1.5148103 3.6429992 -3.019709 0.7989957 -2.5136662 -1.3738889 -5.58711 1.4179516 2.8227563 -2.7687662 4.6428742 1.8613245 2.125523 -2.4556506 -5.386934 1.4766142 -3.0732856 -3.299394 -4.133716 -3.6366403 4.186949 1.8998315 -2.6667972 -0.5551257 -1.2718303 2.8296492 1.4368331 1.9873971 -1.8021275 -2.7635815 0.32354957 5.982957 -0.87164885 -0.7027737 2.4088664 4.096519 -3.42057 -0.18563333 2.3163023 -3.0164878 -2.5172772 1.0084612 1.5386906 3.5432622 4.6123557 4.391778 2.3979282 -2.5442638 -0.5246875 -0.060034484 1.9545038 0.51294583 1.3781847 1.937826 1.0489604 -0.8419904 3.1511295 4.7326503 1.6518 2.4378355 1.9100198 -0.4143087 1.221528 3.8876007 0.9874848 -1.4040964 -1.604118 -0.98579323 0.93135875 2.7324178 -0.7207403 -2.6130347 -1.3258991 -1.1376646 1.6217568 -2.9947689 -2.5925407 1.0898135 -2.214539 -3.5251212 -1.9245734 -0.103798546 -2.7119002 1.8073313 0.6157369 0.7054173 2.7735326 -1.6534008 3.0968761 0.6095185 2.0098825 0.59972656 0.4659371 -2.7295842 -2.9194267 -1.474346 -1.9081862 1.2820053 -1.3072189 -1.6694052 0.15186992 2.9096746 -1.8112847 -4.223648 2.3868024 2.072626 -0.46296448 3.7590177 -0.32250684 3.0624378 3.9471684 -2.9368498 0.9854921 1.5877278 -3.3024757 1.7001777 -3.6686826 -1.7968512 -5.1978726 -0.74736035 0.50053835 -1.9134935 3.09098 0.8603872 -1.6814957 -1.6883934 -1.5913085 2.978686 4.0707936 -3.9270017 1.0405777 -1.1701591 -1.8500708 -3.695022 -6.0508404 -2.2477787 -0.7094196 2.101783 1.6130683 -5.1345844 -5.299978 -1.2327783 4.0109606 2.3435884 1.1710523 -1.6696854 7.094419 -3.1100934 -2.9601157 -7.68675 0.05204066 -2.096184 -0.18730848 3.833017	Dihydroartemisinate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of dihydroartemisinic acid. The major species at pH 7.3. It is a conjugate base of a dihydroartemisinic acid.
70678686	9.377811 20.439638 -1.1663957 -8.721205 -13.365106 -31.382256 -14.600918 -3.4605536 7.2583904 15.128197 13.545704 -14.674664 -10.087611 30.366636 5.292856 6.1846085 18.78005 -10.061642 -46.639915 25.735794 -20.589785 -30.20706 -20.732273 -9.36082 -25.951563 5.050095 4.0557156 33.78091 1.3655702 -17.459415 9.425572 -7.124123 -3.1151204 24.306623 41.48658 -1.054479 -9.569147 18.870718 -10.988417 -0.6401636 -21.746319 10.506115 10.979834 -3.0893278 -5.4498196 -13.040122 5.0503163 1.5837827 -2.7620697 30.107384 22.550634 -12.02373 16.714348 -2.9086041 18.935017 9.324096 -2.0709598 16.93835 -11.586541 -4.071553 10.789832 -20.105844 -1.6535281 37.313763 -11.263506 -6.356486 10.455525 16.678543 4.0012674 -14.7411375 -8.827402 15.71468 -23.794357 5.662323 4.382605 -11.180618 -26.154465 28.509127 5.270916 17.795673 -23.541828 -8.303056 -0.16028605 19.106007 10.412865 -23.253616 14.75995 -9.863994 36.38745 -12.301655 0.40491968 -3.0269554 -4.41549 7.697461 -8.86799 11.660699 4.7446322 3.1401186 -3.2572224 -10.985353 15.577592 -14.348579 -25.057123 -5.9192443 23.112247 8.288608 -14.314206 -9.870534 -13.038424 18.518534 -17.120691 -3.9868302 5.1624575 -1.860249 28.397346 -19.20506 -3.4511397 10.522308 23.902401 12.350352 11.509214 8.180655 -20.448854 -4.0340357 18.090368 -39.72754 36.401405 17.23823 -21.995277 17.106264 11.788353 12.007433 -37.37524 26.71211 37.545628 3.1251242 11.684435 5.0976524 25.89279 25.056034 -12.278013 -1.0014347 -4.1081142 8.537058 24.652468 -15.20574 -17.539562 26.84133 -19.45993 3.6545615 4.5219026 5.0625653 -29.204966 10.521254 3.602936 0.53945416 30.18067 19.229105 26.54688 -16.488157 -34.26801 -0.34237722 -17.213503 -9.655106 -6.6757255 -7.51634 46.13222 20.056105 -26.094353 -4.856073 4.6210785 24.321184 7.4283867 4.5572705 -11.447777 -4.1018963 19.354828 30.841042 -9.108043 -4.5740285 -10.357098 6.1884866 -22.520115 5.990035 9.195698 -7.433698 -3.0750067 -6.239006 10.143935 7.2787 15.9802475 18.864851 9.582488 -5.8725524 7.5789905 9.672523 14.99589 1.6261511 7.315282 11.971509 9.437409 3.1478872 13.932437 25.608856 16.170904 4.9660172 3.0319452 -2.6277175 6.7631607 15.820236 11.219544 -9.361127 -14.00895 -9.016474 -5.6674113 17.575674 0.48087138 -2.4407344 2.815349 -9.400701 2.7657573 -14.638125 -2.4377224 11.578373 -15.139941 -16.481062 -19.853437 5.775113 -1.4324485 11.97205 9.029248 3.7560182 7.2766848 2.5736907 3.6431854 2.3071022 15.671189 0.3083806 -17.013464 -19.955927 -14.266022 -4.947772 -6.0349693 0.95094264 6.9012876 0.14868739 -1.5877113 -4.564283 -10.675692 -17.28542 13.911362 6.2592826 -5.8093333 14.471438 9.75189 16.570997 8.920035 -19.60555 -7.648273 11.784843 -18.072275 -1.5054853 -9.95233 -2.234901 -5.1854243 -5.770789 7.9688525 -4.623268 18.735664 0.23148507 1.4500059 -9.435391 -6.1910853 1.7854344 29.779654 8.567592 2.3530185 -12.021769 2.349311 -2.2759826 -16.05137 -9.288012 -1.924969 14.751347 14.702179 -21.008318 -21.560398 -9.272944 21.200258 7.650771 4.1863456 -12.622997 42.22269 -12.639709 -7.6099944 -40.04182 -2.5930007 -9.55693 5.0511875 17.904385	Brasilinolide B is a 32-membered macrolide antibiotic isolated from the fermentation broth of Nocardia brasiliensis. It exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an epoxide, a deoxy hexoside, a macrolide antibiotic and a methyl ester.
124202354	6.696054 5.972559 2.1389909 -7.4017787 -6.443296 -6.1653395 -6.753729 0.37982547 -3.7765918 7.7929792 12.971288 -6.2928534 5.344469 7.1249967 3.7388067 -5.4643493 8.705746 -1.7142689 -11.242148 4.130964 -1.4846284 -8.843822 -4.767635 -7.2803016 -8.222169 1.4334533 6.8814106 15.641104 -2.9976194 -8.219819 -1.5411425 -0.13883951 -1.2744365 4.5392346 12.808445 3.679622 1.9569635 2.9877694 1.2531767 2.8089716 -0.09407951 0.3881042 4.8483143 -4.4329925 -0.47929746 3.4202497 -0.38599515 -1.6445917 -1.1798795 0.16546893 8.162433 -1.7290789 0.69693166 3.652733 1.1253557 2.2019675 -2.7377086 3.5071197 0.12188581 -2.4689844 4.490499 -1.7752686 -2.0658593 8.154648 -2.331701 1.9243793 2.325292 2.7133024 4.0654535 -7.2876463 4.7849083 1.7319499 -10.297973 -2.7211747 -2.7639887 -3.859457 -7.6810527 8.690149 5.220777 4.684915 -3.7875025 -2.904596 -1.0161527 7.389983 1.4504077 -2.2180583 -4.181141 -3.8139184 7.7468386 -3.04353 0.97148556 -0.30946028 3.0542707 2.6906722 -1.5804099 2.1099718 1.6516957 0.5674625 -4.325794 0.009678114 5.40694 -7.1698146 -6.034139 -1.0468055 0.20387857 4.631085 -2.4577928 -3.7644725 2.347963 3.795917 -3.2395184 3.3601177 -6.743671 -7.0153613 5.0974727 -5.479802 -3.0556889 4.1407957 4.2300744 9.542794 6.5529633 -1.3816148 3.7382977 -1.3705099 5.413353 -12.178548 8.00576 4.4317226 -2.6022816 5.9457107 1.3441701 -1.8160901 -10.551099 3.8787158 7.7703915 0.9592888 1.721496 -1.7591001 13.32076 8.857844 -2.2493694 0.9362171 0.44020468 4.9421353 6.351447 -14.937447 -6.756528 6.5950584 -3.345965 -2.507378 -4.807933 -0.028270245 -9.215496 3.8900344 5.456643 -3.926318 0.77039266 6.5495224 9.42729 -5.6615415 -7.5352497 5.7542458 -0.16622908 -4.837288 1.0442082 0.5596511 5.9174995 8.613852 -6.0268292 -0.5784751 0.34416267 10.33804 0.014569089 3.541017 -4.0564146 -0.72835124 5.4890566 6.175169 -1.3516322 -0.4554825 1.0001646 -0.89486235 -9.548631 -1.1307912 0.58713883 -1.6094556 -7.9129066 1.6501935 -1.6162305 0.30280235 6.0842514 7.5464363 4.113093 -3.0813541 4.364048 4.594291 10.023589 -3.7665977 4.1019354 3.349054 2.6429412 1.8800563 1.8560464 5.8896604 -1.6008282 -1.7953411 4.4935474 -4.133886 5.638284 0.52856374 -1.0771478 3.5320208 2.5009937 -4.192421 5.55769 -1.9154735 0.42077744 -4.2383113 2.3973389 1.7484806 2.7441957 2.772092 -6.640565 2.5484567 -4.910081 1.0159577 -0.07744749 1.7736604 1.1517462 3.5545554 0.61836314 4.369765 1.4938076 -4.3576965 0.3593646 -3.3075197 -0.48789445 -4.4077435 -4.97501 -7.806271 -2.5842412 0.1301497 -2.7869132 -1.8485286 -0.95529264 2.6714234 -2.719875 3.334733 -4.1356673 1.870113 2.610206 2.4847238 -1.278581 1.2946459 0.79080296 -0.7980792 5.3081126 -2.2915723 -1.0721756 -4.227299 -2.2610111 -4.679385 -5.439348 -0.9738764 -4.813234 4.1811852 5.848599 1.7378511 4.083418 -2.3997827 -2.2171435 -2.41793 1.7030551 6.561688 -1.3943266 3.0612316 0.4642754 5.239549 1.0334692 -1.9221169 -10.507459 5.5014305 -3.2369704 -0.14260663 1.3055606 -1.0469555 -2.863245 0.5641152 5.9938397 6.134606 4.66939 1.5255449 5.310798 1.8652595 -2.8055894 -7.7386956 0.55298084 1.5399109 4.218158 4.661581	(4S)-4,16-dihydroxyretinoate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (4S)-4,16-dihydroxyretinoic acid. It is a conjugate base of a (4S)-4,16-dihydroxyretinoic acid.
6857454	-1.1606305 6.1750054 -0.19320588 -2.700705 -4.004238 -8.359832 -2.127213 1.5235075 -1.4286187 0.12386302 3.9841409 -6.2203727 -1.1694312 1.6145601 -0.52202886 0.62225753 -0.96151316 -1.0271754 -9.561468 4.218943 -5.422986 -6.0703263 -1.0845923 -4.8544145 -3.1918266 2.131576 1.8980252 2.8081903 -2.0829172 -5.405148 0.18920387 -3.2185292 -0.04240775 4.443195 3.2127295 4.868128 -1.455126 3.2338474 -1.9617016 5.152149 -4.1822367 0.80205286 -1.7756059 -1.3068813 -3.2397938 1.8216319 0.15499133 2.2878032 -2.8553662 4.234268 4.301598 2.155877 0.15442051 2.0610428 3.9310699 1.3512726 1.2380248 3.432632 -0.19822764 -1.5543327 -0.33724535 -5.094923 3.7336519 4.855993 -2.6621141 1.0550528 4.0440807 0.99783015 -1.6056141 1.1544874 2.726701 4.976 -3.35544 0.17121345 -3.1070504 -1.4562392 -3.7561548 0.3892539 0.6896623 4.1456747 -3.6221066 -3.8786738 0.05728282 2.4932027 1.8352425 -5.5570703 0.56647253 3.6834831 4.8738465 0.9434228 -0.5940196 -3.5497522 -0.39275545 2.997939 1.1346438 4.0203705 0.52392113 -0.13047455 -3.8423138 0.41053632 3.5474715 -0.25124422 -3.9469604 -4.6080074 0.7943193 -3.331337 -5.0190067 4.494236 -1.1425604 0.18853942 -0.93075275 -4.385994 -2.6438403 -0.25032884 1.4529802 -1.4322612 -1.5758276 3.461789 2.3471322 3.1599932 0.78318286 1.9839871 -5.0080743 -1.2808387 0.9466148 -1.6522902 4.6173553 7.052188 -3.2583451 -0.036579967 2.971323 3.211804 -4.7815404 2.052235 5.7736907 -1.3278458 -1.7135531 -0.9857593 8.461469 -0.5882741 -2.2982066 -0.38183075 -0.46562466 3.804386 6.9753985 -7.323456 -1.6910639 1.8347769 0.024938941 0.75211453 0.6166103 -0.6985099 -6.3254457 1.5327 2.7547436 2.291727 5.478208 2.998124 3.5971303 -1.123472 -4.2822003 0.733731 -0.50085986 -2.9090583 0.6759374 -1.263828 8.093753 0.16309503 -1.3857162 1.0397283 -1.0064738 4.41209 2.5953815 -1.2200058 -2.6762023 0.9889252 8.548672 6.4389505 -3.6404872 -6.3502784 -0.17990777 -2.4573429 -6.890592 2.2075615 2.3186414 1.0399616 -1.5729512 -0.74170405 3.654954 2.266686 3.5473921 4.4625835 2.953626 -2.4037166 0.81377554 1.9233438 2.8590379 1.4363 -0.4120016 -2.4726143 -2.0308073 2.4934423 1.9177672 1.7428542 2.2343314 -0.6767459 0.61850905 0.44440046 3.9042735 1.185502 4.81333 -0.88892424 -0.49857008 1.9553876 1.5925364 2.030198 -4.0344915 -0.3961221 4.5870357 -1.6354631 -1.8014333 1.6690578 -0.95071113 3.3014233 -5.786216 -0.42392445 -2.8913913 3.7076018 -3.7778392 4.031579 1.015511 3.5456715 -2.3200526 0.37583184 2.44691 -3.3576274 0.80521667 -0.41445982 -3.413607 -2.7248354 -0.9258528 0.24888927 0.9031512 -0.06659889 4.642746 -1.1504914 -2.3472939 -1.2985623 -2.378368 1.2626711 4.708772 2.3926144 -1.5662441 4.6053176 -1.048368 -0.5975586 2.5542166 -1.7109047 0.10342376 3.084859 1.7605969 -3.6148984 -0.77834934 -1.430269 -0.9325247 1.3167287 3.9703016 -0.32918698 4.0537014 -4.549485 1.9181039 -0.90880495 -2.4698598 1.9766004 6.2024264 4.4570856 -1.5330317 -3.1941273 -0.8615445 -0.34133703 -1.7329143 0.30890527 1.6073456 2.1026096 6.553527 -1.2580487 -1.6069055 1.1190451 3.8313074 2.221178 4.431266 -2.4503858 5.527221 -6.585827 -2.4750793 -5.381317 -2.680864 0.19427918 4.9744177 2.1292586	D-altraric acid is the D-enantiomer of altraric acid. It is a conjugate acid of a D-altrarate(1-). It is an enantiomer of a L-altraric acid.
13071540	3.0977294 1.6912777 0.06028577 -4.381806 0.8201634 -2.191486 -4.317237 3.7009606 -2.64019 3.535505 3.8730257 -5.6325574 -1.3604344 2.0842788 -0.92147726 -1.2937561 2.7709312 3.4938006 -7.14741 1.3653841 -4.7127924 -3.134918 -3.3038938 -8.336818 -2.8941188 4.071419 -1.4188566 7.630283 -3.6063733 -3.6809642 3.7019343 -2.6275811 -0.4780839 5.2817583 7.230513 1.5399066 -2.7506123 9.404349 -4.2183723 2.197276 -3.7725618 -4.295782 2.0447328 -0.6103435 -4.78047 -1.7850605 -0.045886673 0.8480358 0.90413165 6.0887375 4.51718 -0.32331422 4.7248526 1.9292641 2.0318818 -3.2320755 0.12668246 0.1198439 -1.2831461 -1.0351077 -0.40390125 -7.8806195 0.33749187 11.053794 3.8401372 -1.1296875 -0.7716942 -0.09317553 2.4511786 -2.2788079 -2.1555402 -2.8439994 -4.030677 3.725391 -0.067744 -1.3758512 -1.1780756 6.892824 2.4183154 1.6272075 -7.095782 -0.41657817 1.2646987 6.4845896 1.3042572 -2.4862554 4.040514 -0.4208316 11.0095215 -6.051023 0.74017483 4.986512 2.0930252 -1.2529892 -2.4491289 1.1087354 -1.3892474 0.079927556 4.9831657 4.566217 4.400754 0.25214958 -4.2963676 0.70323396 -2.260878 5.3144116 1.488866 -0.6361773 -0.3734277 7.8087225 -3.3138664 4.6583333 -4.27799 -2.0657034 5.784641 -4.528948 -0.92735773 3.823111 6.3106155 6.8412566 6.3130593 4.283589 -4.8193417 0.24456958 3.9456744 -11.810649 7.553354 6.8169603 -0.26772872 5.0726733 6.426449 -4.327049 -6.480646 5.5667787 7.0735593 -0.38609356 4.818761 2.947199 8.92185 2.4701824 -4.171448 1.1197029 0.24439257 2.7667246 6.138552 -7.7468953 -4.866217 10.715315 -7.165254 1.3210483 1.6389353 0.38738054 -3.8951826 2.530381 -3.920039 1.0140803 5.35709 6.972755 10.360577 -1.7191416 -8.294398 0.15239598 -6.3053675 -4.975663 3.6487985 0.029340424 7.410422 7.994223 -4.1465917 3.2073252 3.82194 7.3051457 -0.20314653 0.47574967 -3.0969405 -1.5719786 6.194256 4.6085496 -8.775067 -7.1385098 -0.6872835 1.166483 -4.091264 1.0437573 4.7136917 1.240417 0.47961965 0.3583763 2.580418 5.123485 2.9862576 6.4122715 -2.3303163 0.95437896 0.21945073 0.7140462 -1.361406 2.573265 4.209387 2.8712316 -2.0739512 -0.41431946 1.7227485 4.534976 1.2186744 -3.4942632 0.5198468 -0.027074099 -1.2991617 1.0079746 -1.9408809 -2.7325625 3.3750634 -5.945658 -0.7299934 1.0793526 -1.5367068 -2.2860076 1.2943757 -2.7386253 -0.36030576 0.6963718 -3.645445 1.4745358 -10.901262 0.09053482 -4.789201 -1.2850192 -3.546759 4.11345 -1.2321312 -0.6814942 -1.6707554 -1.5390036 0.12381395 1.0249014 6.5506973 2.1145248 -4.032028 0.43920535 -0.9013386 -4.638139 0.0695931 -1.0593727 2.5268543 2.4193933 3.918607 -0.7374338 -3.8921387 1.9807754 5.2243886 0.15584086 0.65370655 2.747532 0.24252787 -1.0311377 4.4746623 -7.532485 -4.669094 -3.0948029 -1.6858852 -1.6751921 -2.7888992 -3.8353639 1.240502 -0.8161465 -0.47661144 -4.5864096 6.5470886 0.9510633 -2.6281972 -5.2318206 0.43137357 1.239363 2.8015828 4.43348 -3.1615415 -3.391405 1.8952702 -1.6586137 -5.638704 -1.9884319 -2.010802 -0.08944708 4.1110024 0.15165049 -1.3128202 -1.8161405 5.2727838 4.2317553 3.9796236 -0.020046696 7.186695 -1.3191695 2.254492 -7.981593 2.841586 -2.092931 0.8875002 4.042128	4-dodecyl-2,5-dimethylmorpholine is a member of the class of morpholines that is 2,5-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. It is a member of morpholines and a tertiary amino compound. It contains a dodecyl group.
6419710	-1.4748012 4.2714787 0.24673757 -1.3214096 -1.5947706 -5.7618394 -3.3316877 0.46149972 -2.921646 1.7498573 4.1449523 -4.4162827 -0.45556128 3.212543 1.0776025 0.030308485 0.35284758 -1.2126752 -8.486121 2.6817193 -4.4793816 -3.3562844 -2.2138321 -3.4559376 -2.9429572 2.7211905 1.3801421 4.3651114 -2.2681596 -4.785264 -0.055323675 -2.6156042 -1.3658905 4.413148 4.694249 3.437985 -2.371701 2.6216245 -1.3854395 2.2830186 -1.0532967 -2.0750062 -0.52247494 1.096055 -3.2462504 0.8579475 1.587648 1.0463554 -1.702201 3.569704 3.563534 0.55720973 2.1777964 1.7428206 2.8503323 0.4029057 1.4688373 2.3537867 -1.5663184 -1.993886 -0.7677746 -4.6856084 3.1127682 4.986105 -2.105333 -0.07553595 1.8798876 0.9244889 -2.0002644 -0.9905477 2.069592 3.4611259 -2.778816 0.53599113 -2.2469456 0.55476815 -3.0488002 0.03363183 0.32934135 2.2205062 -3.646563 -0.7416931 0.3931288 2.5037887 0.9127102 -3.395063 0.84039164 1.2071141 3.2286255 0.24774836 -0.70732045 -0.84251475 0.536314 1.2093282 0.55079114 2.1611004 -0.77127296 -0.014085591 -1.4779155 0.81634474 2.2874982 1.2106419 -2.0166059 -2.220545 0.6275643 -1.6983477 -2.1969743 3.9621117 -0.06741971 1.0333366 -2.2455297 -3.1666422 -3.4569874 -0.87938774 -0.0012255758 -1.4765909 -2.6620939 2.1230686 2.7933986 2.8056242 1.4682841 2.884076 -2.4606628 -0.24684843 1.710734 -2.8703263 4.621048 4.1358986 -2.7729452 0.712419 2.8899858 1.9646477 -2.6128297 2.199561 2.6536822 -2.6489248 -1.2066553 -0.66207755 5.1545973 1.1782885 -1.425443 -0.6661099 0.8436338 4.0289354 4.992109 -3.744075 -0.41385671 2.437325 -2.0176396 -0.067713246 -0.08698979 -0.111904204 -5.0247135 1.6456 1.4165521 -0.3098746 0.7148584 2.8250177 3.8778436 -1.8638093 -3.9643059 2.0880473 -0.39881122 -2.915132 1.9573712 0.24407735 4.1514997 1.2651865 -0.4017801 1.3491813 -1.2708323 4.5540905 -0.10163312 -1.4863706 -2.0200973 0.4722516 6.167919 3.7742114 -2.3794305 -5.6562204 -0.74507433 -0.6409919 -3.6062071 1.3312775 2.34635 0.8564238 -1.5151983 -1.5607953 3.5132027 2.3096545 2.6826854 3.642783 0.91104573 -2.538417 0.56919163 1.7888516 0.6341791 0.47908193 1.4043076 -1.4895469 -0.21982165 0.549674 1.9621997 1.2171426 2.1895504 0.006843835 -0.9874764 -0.25807896 2.9884777 -0.712832 1.9200435 -0.031343773 0.60019994 0.6819578 -0.12764022 2.0961375 -1.0711594 0.49926543 2.0751984 -1.8248845 -1.519646 1.2082539 0.33782962 1.918907 -4.3120823 0.5419092 -1.7880982 0.43077248 -3.0223224 3.7683656 0.41154286 1.6678038 -1.1052415 -0.27589408 2.798787 -2.5860953 0.808046 -0.7187917 -2.4818625 -2.336186 -0.37167782 -0.48311996 2.3599973 -2.4401815 3.6812131 1.4321247 -0.881647 -1.5429027 -1.9047117 2.853619 2.6252978 1.2422893 0.8103738 3.88582 0.19356452 -1.7661701 2.7423146 -1.8011446 -1.5337348 1.8895419 2.7234614 -1.8936852 -2.1336818 -2.3141718 0.34166887 1.6999372 4.4647613 0.46453574 5.217817 -1.4106231 1.5969491 -2.0230484 -2.1485002 0.84361947 4.529284 3.73954 0.34922302 -0.7054495 1.5731173 -0.6817107 -1.9245331 0.40050185 -0.8500201 3.0519638 5.6134906 0.7763275 -1.7696862 0.9022246 4.112362 2.7664418 3.53539 0.3417741 4.059519 -4.9004707 -1.2703125 -2.316041 -2.625279 1.2023562 2.807861 -0.21902627	S-methyl-5-thio-D-ribose is d-ribose with the hydroxy group substituted for a methylthio group at position C-5. It has a role as a metabolite. It derives from a D-ribose.
134716592	-5.8331113 42.14904 13.834301 -60.80903 12.017917 -75.337296 -8.391132 28.866682 -16.448997 19.220005 26.056137 -51.67078 -8.060837 -7.904694 0.4835168 -37.392273 6.788817 -9.581011 -83.992966 40.65854 -58.593693 -52.320496 -34.394764 -73.06246 -32.410828 26.41252 33.80822 53.662502 -35.360344 -53.944897 -2.9341838 -30.300592 6.153136 57.96461 43.460827 31.733538 -14.168626 68.594215 -3.3393476 56.559063 -36.895622 -8.174359 -8.947247 -6.894778 -74.22072 -10.719862 8.046628 21.225313 -21.125374 75.50345 54.9127 13.130566 26.702374 30.647734 51.45841 -15.937296 18.147518 12.264089 -8.650793 -22.097397 -3.4843628 -40.502445 40.44687 42.003006 -29.30442 24.143154 31.504354 9.443156 4.754884 3.0517683 6.390135 42.551586 -54.937653 22.410082 -29.766428 -9.057706 -55.326786 23.161617 8.225295 42.411476 -64.254715 -44.55542 -25.326786 33.7163 34.47794 -26.901237 12.602453 38.671238 70.32049 -9.9298525 -8.382929 5.929536 -2.1110866 32.96756 -8.319181 -9.3204975 19.844263 -12.176025 -20.13129 22.286686 29.07247 20.264072 -47.07502 -32.3609 4.256491 -7.2801967 -9.653932 -8.576646 3.5983167 65.39792 -61.849243 -12.91076 -48.868004 10.054577 33.26526 -28.881107 7.18089 32.501617 22.288603 61.46063 44.220493 1.5531021 -56.557514 -12.907684 42.43357 -96.19093 93.119576 80.08977 -18.866505 40.97549 78.33277 -7.31 -54.175163 74.16298 68.619576 -1.2747675 -13.403649 -11.988215 104.46527 21.750519 -29.078585 -11.110087 18.02199 50.99794 100.47534 -91.069534 -24.663662 68.37113 -73.588715 9.0381365 44.34706 0.2527305 -41.983627 21.954565 -23.543095 17.341694 71.94593 52.026756 86.75202 -36.90047 -95.44705 -0.13024265 -43.26625 -47.56141 43.246555 -42.527256 110.68059 42.272957 -54.265144 12.482985 7.147266 50.67848 29.411379 -3.145446 -4.4699235 -29.96355 104.572105 69.64859 -83.93578 -87.12572 31.156786 -9.057151 -49.39618 19.185314 44.81815 26.39032 -19.85741 1.9604535 26.231852 40.421135 64.10606 57.857464 8.854374 -16.202648 -26.629787 11.220523 22.618847 31.060026 18.969492 -6.438747 -45.92431 -39.387535 24.16326 60.19032 2.5026443 -25.363289 20.577185 22.366577 25.91304 41.986324 -3.8414977 0.12625724 3.0442567 -34.279243 13.823774 33.68716 -61.595985 2.6689212 37.62256 -4.8479624 3.5771143 20.51038 -40.395405 32.540237 -87.37106 -4.203879 -18.74647 20.07766 -32.953434 30.469387 5.0760975 25.937368 -47.509743 -28.583416 8.114808 23.072388 57.864746 2.1547444 -30.142227 2.7396767 30.212114 1.8811452 -0.9968387 -18.16265 34.256416 -23.505495 11.2393465 -21.96466 -37.706127 23.92164 55.773827 27.030348 -2.0602698 24.05052 -16.407326 7.206553 56.862667 -57.808846 -1.4559784 -17.044655 7.7557936 -55.94698 -12.821231 -9.445104 23.867525 -4.4638643 25.21871 26.504728 51.27118 -28.050041 -18.652464 0.9728935 33.824013 37.835514 80.68048 21.259706 -14.05556 -14.660597 -1.0754988 0.6909218 -36.86408 -14.27936 -12.389023 12.67206 69.58362 -8.169634 6.3533297 -1.3794649 49.596832 -1.8499451 69.0084 -7.0444355 65.62668 -21.50595 15.432808 -67.23414 11.834557 -1.1725037 43.321415 32.541817	N-{beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-ManO[CH2]3S[CH2]2NHC(O)[CH2O]4C(O)[CH2]2S[CH2]2C(O)}-YGKDVKDLFDYAQE-NH-[CH2O]3[CH2]2C(O)NHC(CO2H)[CH2]4N3 is a glycopeptide that is the combined B- and T-cell epitope of Candida albicans cell wall beta1,2-mannotriose and the cell wall peptide Fba (derived from fructose-bisphosphate aldolase), the peptide moiety consisting of the amino acid sequence Tyr-Gly-Lys-Asp-Val-Lys-Asp-Leu-Phe-Asp-Tyr-Ala-Gln-Glu. It has a role as an epitope. It is a glycopeptide and an azide.
16061233	14.707893 11.951267 0.46016568 -12.079984 -12.068178 -9.717215 -15.176686 0.93497026 -9.326884 15.062569 28.31643 -12.07746 13.081509 18.335615 9.802234 -11.445274 19.48288 -1.2024035 -21.575634 7.1965675 0.11685735 -15.169671 -7.612764 -10.889921 -15.005399 1.3834064 14.012026 30.159245 -5.5815406 -17.026932 -2.1697829 3.107681 -4.2781777 8.642431 24.989052 8.706973 6.323081 0.5675671 1.9645677 1.0809857 3.7767472 1.3773274 9.311503 -9.17929 -0.17908251 7.0270033 0.23636776 -5.2169766 -0.5084555 -3.6557622 14.712193 -1.2197708 0.63975143 5.7681437 -0.76512766 4.8843923 -6.1361156 5.7575946 1.931808 -4.525707 10.230052 -1.1771672 -6.9101067 14.31188 -5.5402555 3.0951278 4.685799 7.1240044 5.8420753 -14.362617 11.848511 -0.44486508 -20.872112 -4.8769317 -3.6019742 -5.0846443 -15.031908 15.870241 12.818281 12.101194 -6.0954533 -1.4857244 -0.88853437 18.60862 1.1313233 -3.6184168 -10.530154 -12.219044 15.201905 -7.6267767 2.036824 -0.7940962 7.739021 4.376723 -2.9860156 5.503786 1.6821845 1.043334 -9.202176 0.24421355 8.69057 -16.331453 -10.577999 -1.0980248 0.93769115 10.153034 -5.416277 -6.6789713 3.7964156 5.6613345 -6.70018 6.719641 -15.44853 -15.592495 5.1579413 -10.039422 -7.226986 9.118318 8.776392 19.697853 12.494183 -2.6121123 14.467247 0.054479152 13.316821 -23.103386 15.295072 7.1277204 -5.587361 13.176094 2.977136 -2.8529518 -19.243343 5.34389 14.217493 -1.5344036 0.8310161 -1.8190582 22.725805 20.406971 -3.812036 0.53590435 0.9173163 8.539705 8.862632 -28.151554 -14.863403 9.962679 -7.168198 -7.9985404 -10.882804 -2.8762648 -18.821697 8.585333 11.124771 -11.257735 -4.081766 11.586128 15.979481 -11.717466 -10.978725 13.211048 -0.07365888 -7.813363 2.9965148 4.2868047 5.8381906 17.885633 -9.4804 -3.3462145 -0.50975037 19.858683 -2.2801304 8.889464 -8.64194 0.69306564 9.282803 10.311429 -1.8277572 2.207969 2.5610528 -1.0354322 -17.166975 -4.1780186 0.019547977 -1.6831932 -18.607748 4.790944 -4.4919667 -0.007338099 9.847028 12.976145 9.626475 -8.369797 12.757259 9.448827 18.37642 -9.697771 10.191908 7.4387546 10.308004 3.7484221 2.3437793 6.7979426 -4.1146145 -1.4643221 7.686785 -11.717854 11.838879 -4.321293 -0.78591174 9.180861 7.860632 -4.8890967 10.638856 -4.6231375 5.6010942 -7.680654 1.7427175 2.9093804 5.7686696 5.8110676 -12.052714 1.8015425 -8.840971 4.1795597 0.11179909 0.92755234 3.4025273 7.8125534 1.8425026 9.139883 4.863752 -10.254739 1.6609997 -6.9636483 -3.5304828 -10.311947 -7.779134 -19.147238 -7.45311 0.4575808 -4.934271 -5.1830773 -5.782078 8.674882 -4.4033055 6.1875463 -6.919193 4.9731364 3.2843924 6.1654925 0.21333246 1.1511941 0.37953332 -2.7139442 11.210798 0.09665403 -2.7336502 -8.35022 -3.727402 -7.464773 -13.9987755 -0.9674459 -10.661743 8.941186 13.993558 3.983257 7.7706227 -3.2004266 -3.636441 -6.387581 1.3596065 12.128337 -7.4940834 4.4431 0.6419559 14.036007 3.7839193 -4.987378 -21.676958 14.359428 -5.7365513 1.8405025 2.3772125 1.018005 -5.6682873 3.2781591 12.2365675 12.999473 6.0363393 4.385802 7.0708356 4.1478624 -7.0051827 -10.397895 0.38335037 4.7447195 4.5953345 6.787987	3'-hydroxyechinenone is a member of the class of carotenone that is echinenone carrying an additional hydroxy substituent at position 3'. Found in cyanobacteria. It has a role as a cofactor, a bacterial metabolite and a biological pigment. It is a carotenone, an enone and a secondary alcohol. It derives from an echinenone.
135398583	-0.31014192 18.783098 -2.9213731 5.406125 4.7076964 -22.784771 -1.4541643 11.152414 13.167191 5.0404334 5.4454823 -16.305195 -3.209829 19.868351 2.7377074 -4.7920957 3.4871483 0.55696374 -32.07888 13.926996 -14.589746 -12.344847 -18.75654 -7.724346 -14.571837 3.128771 -4.0199585 8.242555 -0.6585461 -10.377312 1.1570137 0.47191483 8.946547 14.27914 20.797527 3.6104336 0.305274 8.760046 1.5053843 -7.834539 -3.1555574 4.7299256 -10.052899 -7.471668 -12.529448 -0.27747333 4.03969 5.784309 2.0756164 6.761232 13.109453 -7.192494 6.5036197 11.559144 11.547611 -8.0654 -1.6306902 -5.455903 -11.821087 -7.3559475 1.3453056 -1.2457802 7.6376395 9.303279 -9.255571 -0.034186438 2.5161526 10.876569 1.095506 -1.2351351 3.119846 5.5527325 -20.061066 -1.5126233 0.10660137 -1.1107775 -16.738077 15.322176 8.649831 8.766417 -2.3042257 -13.196746 1.5847574 9.931352 -3.243028 0.9130432 15.529145 6.457623 8.125836 -10.390943 -5.7148166 -3.2702231 4.7922273 0.5405624 -9.055889 3.8231485 11.017729 -4.583093 2.8120809 -1.5596637 5.7634635 1.5502323 -18.34821 0.31763864 11.725906 -3.0378978 12.394284 1.5012474 2.4572008 14.408262 -9.123396 -3.6666548 -7.0330215 -5.7270303 20.881723 -4.6139507 2.3529313 -3.0037365 15.672485 12.063605 15.910945 -2.7978783 -29.960928 -3.243329 13.561974 -16.435968 28.764446 7.108049 -2.4193854 18.869165 8.983849 0.5242985 -20.255947 15.096507 33.428806 1.4445492 13.075912 -0.14935683 20.138409 20.32518 0.6318522 -8.07509 5.7552075 14.730957 24.314041 -3.492803 -6.9882994 24.410126 -20.167665 2.8195117 14.456005 4.315001 -35.540005 -0.4170345 -5.0906057 2.2325802 26.683437 13.126249 14.282072 -13.734717 -7.0217314 -0.87847036 -26.4646 -4.2348704 8.857887 -14.348009 30.988792 10.877633 -7.818832 -6.070255 3.0300882 1.401696 15.387783 -12.353828 2.8085446 -4.014239 16.624289 6.0131803 9.254359 9.414216 -5.6680284 -2.643554 -1.5752541 -8.22996 16.529236 -11.220876 0.058608107 -2.8826363 6.620172 -10.067709 19.814352 8.270717 -0.16792539 -2.417445 -9.441279 10.010649 2.3682964 -7.350283 -5.011678 -2.1302984 -0.6747453 -12.41544 13.207638 16.097668 8.177749 6.7658005 2.156896 -11.892866 9.091693 8.94549 6.67303 10.587208 0.9078575 10.597744 6.045384 11.78997 4.864605 9.413802 2.5379171 -5.5386195 -2.3939495 -26.306454 -6.4205346 2.5785298 -15.995957 -15.407455 -5.533112 -11.476713 5.5187488 -7.557912 -3.9593935 9.727767 -0.65848356 -0.11251183 -1.9353956 -0.4246844 15.746446 -2.4258828 0.77567595 -4.2831383 5.650208 -13.193474 -7.1196785 -3.1753438 7.1610126 -4.728217 4.2206726 -7.878281 0.8128774 -0.5415273 13.3523855 7.6496553 3.5615551 8.973799 1.572973 13.596071 -0.022000134 -23.966846 -5.9864902 -3.0504386 -6.7749124 -8.48418 -9.087695 3.8896646 -2.5492294 -2.5007896 7.0823174 4.4619536 5.4279747 1.8931315 1.8963768 8.757286 7.425582 -4.9490414 18.07276 5.389465 8.217179 -7.7885623 0.60767126 -0.25643742 2.4689896 -11.184712 -7.549613 2.1914136 10.8714485 -15.388473 -4.9381795 -4.7260456 8.740108 -6.9454236 3.262627 -9.070731 17.72104 -8.1940775 1.4146276 -11.784973 -5.2391286 1.7549322 1.8652437 5.9432673	Molybdopterin guanine dinucleotide is a member of molybdopterins and a molybdopterin dinucleotide. It is a conjugate acid of a molybdopterin guanine dinucleotide(3-).
72551548	11.03619 27.110312 7.541412 -12.094578 4.70362 -28.070347 -10.073837 15.059191 -4.9288993 20.195375 29.182858 -18.562784 1.8892946 9.729298 8.160958 -12.861061 9.719793 4.7268467 -40.21872 14.577144 -21.16482 -18.453434 -16.52751 -22.41518 -21.876719 11.501181 6.201449 26.687395 -11.653534 -19.563911 -0.632782 -7.8962727 -3.229174 17.99461 31.71553 14.825135 4.413177 25.509523 -0.84787035 9.546955 -10.966549 -9.2226515 -6.3594503 -8.748678 -23.716658 4.3632298 8.364913 1.1038572 -6.9667764 11.437256 29.848698 4.975059 20.172644 14.550542 20.352629 -10.549619 1.5161206 0.058208287 -9.030373 -15.925034 6.8697267 -20.424723 8.389089 23.12653 0.20870659 0.25649986 10.526123 1.1158555 8.941474 -8.657289 4.991977 5.080093 -21.985811 8.184816 -2.856761 6.813509 -20.535107 15.107782 10.662201 8.207349 -11.787415 -8.884791 1.8380527 17.397837 5.1095934 -4.0202246 11.183798 7.2829695 24.995596 -15.8760195 -2.1282437 1.1729393 13.51465 -0.68542975 -10.5188055 0.23294012 12.782558 -0.37923092 6.2862754 6.8476377 13.544286 9.287446 -15.169326 -2.8662198 -9.378978 1.7824855 -0.881218 -0.16284315 11.7850275 27.533722 -22.820269 -4.884865 -22.294033 -7.2598996 14.368309 2.911003 -11.539697 7.9628882 20.007956 19.849258 31.890974 -3.0916994 -19.64795 0.5688555 20.895897 -39.616985 36.52607 28.830278 -8.551399 30.08298 21.390535 -7.441957 -20.908026 19.855213 31.036238 -3.3760893 10.825395 -1.0050277 34.997993 18.49967 -2.9480393 -7.096093 7.256449 20.109833 33.57342 -34.599304 -6.340233 34.073856 -28.05622 0.96581197 12.985843 -0.9015806 -31.562065 3.4655144 -7.2253675 5.901453 16.245714 27.246338 33.647255 -13.281469 -21.591045 8.63981 -20.0402 -14.809636 18.417582 -10.30311 27.224243 20.063263 -20.266645 3.829556 5.820943 18.504366 10.561189 -3.5600822 1.8763198 -3.956508 32.835773 11.755405 -4.3770156 -9.875601 1.4760759 2.6900272 -10.637065 -3.943756 17.871355 1.7233491 -6.9421077 -4.5689173 8.520126 5.994076 15.299544 22.025068 2.9785101 -4.1710534 -4.1986403 10.570404 8.830068 -0.5029768 2.3426256 1.1417085 -7.4803557 -8.573214 12.645468 15.718172 7.488664 -0.7197872 3.273271 -8.961908 16.51741 10.086643 -0.62302136 5.806274 7.2838054 -4.514059 1.9142396 6.9447966 -1.1116834 -0.24143302 17.317694 -5.1219535 -6.147267 1.4489135 -13.380261 9.634968 -31.021242 -5.441412 -12.270081 -2.4740655 -3.3678694 3.0954328 4.1861944 14.674232 -5.126156 -12.112905 5.9754167 1.5494125 27.251583 -8.002094 -9.95881 -11.450522 5.062382 -1.2110457 0.78232294 -9.890352 12.990658 4.519575 -0.5255894 -5.2083836 -7.2633314 11.487579 22.323618 10.37485 5.0707426 2.2054946 1.5892239 2.3225627 14.467389 -20.123608 -13.448358 -8.864651 4.2567 -11.847796 -6.4671435 -7.5280237 8.976332 -1.5202339 12.678268 0.35315758 18.271406 -8.259332 -4.390036 4.4048676 12.149142 1.0380025 20.133204 16.888412 -0.58591485 -10.682692 8.714534 -1.2366426 -4.081983 0.13025677 -12.191387 4.15284 20.282707 0.03815174 0.7716494 -12.72009 13.336963 1.847808 19.071365 2.330542 18.941437 -8.375382 8.046467 -17.54971 -1.809939 10.492996 5.3878183 8.487124	(3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA.
11815433	2.5017219 1.7091497 -2.3089044 -1.4292836 -2.2525399 -0.44393936 -3.405623 -0.35669678 -0.40288627 2.2964547 0.91305315 -2.4386969 0.66394556 6.766631 0.83663666 0.16603222 2.2928817 -1.8673953 -2.2122042 3.1030374 -3.8764563 -2.1272712 -3.7436411 -1.2124945 -2.9719946 0.83865297 0.10363545 6.4327846 -0.79090226 -2.3003056 1.1270014 -0.0042252094 -1.1736591 3.0389566 4.768351 0.4496011 0.38743103 0.5483732 -3.1622488 0.5832143 -1.2611167 1.0475501 4.701507 -0.3044365 -1.2089916 -3.1091123 2.6923668 -1.4369515 0.14726628 2.490693 3.168594 -1.6585187 1.6127993 0.039739653 0.65450096 1.5700603 1.3807153 1.1485457 -0.37735024 -0.3940805 1.4940513 -3.2874365 -0.29394108 4.1785274 -1.3783832 -0.38205376 0.5085324 2.0386617 0.10252288 -0.77265084 -0.7489166 2.90324 -2.3388066 -2.847508 0.87736696 -1.7063775 -0.8360896 3.5747526 2.6575618 2.903664 -1.0542843 0.20952782 1.0203203 3.3966272 1.3497308 -2.917655 1.6377848 -2.6425214 6.706171 -3.1025186 -0.843109 -1.0326362 -1.046627 0.83945465 -1.0330744 3.216365 -1.0996954 1.4968594 -2.2866552 0.35779133 -0.032387927 -4.6525455 -2.532413 0.3051498 2.2735112 0.1353086 -2.3738241 -2.0926433 -1.5221374 1.5162768 -1.9571531 -0.7008966 -0.80940837 -0.3267635 1.8734772 -1.9092813 0.87264574 0.28499508 2.2268329 2.6328752 0.5556288 1.0501603 -0.33924592 0.43474355 2.38082 -4.444082 3.9849792 1.4695963 -0.9239038 3.0233724 3.6243393 0.74474823 -4.9229355 0.28669333 2.782588 0.43455845 0.9564767 2.3466825 2.889109 2.8635807 -2.1147535 -0.20850961 -1.7501209 1.5946391 0.15340832 -3.163429 -1.4250419 1.5300825 -2.7118568 0.26546913 -2.276382 -2.3554246 -4.0043063 2.2150407 1.4260464 -2.5421512 1.0489783 2.1980176 0.96253645 -2.1967282 -1.5252573 0.072435334 -2.593871 -2.3407133 -2.5973759 -0.7529907 1.0326127 0.84390664 0.044478357 -1.4380195 -1.3348155 1.5108846 0.39845127 0.93058467 -1.3468063 -1.8187708 -1.0904448 3.7130187 -0.9371614 -0.19670606 1.0189259 2.482519 -0.55536926 -0.18910766 2.0251067 -0.8652351 -1.2447449 1.3263655 -0.025961984 2.135186 2.3775215 1.9943771 1.4539566 -2.4259312 0.22118884 -0.5377021 0.79470503 -0.3216262 1.1546911 1.4831716 1.9173412 -0.79479176 2.2335978 2.9077606 0.08441896 1.7263474 1.2638915 -1.7279413 0.7713384 1.8794892 1.3412232 -0.9441683 -1.8895805 -0.03784105 0.016400268 1.7761359 0.54829717 -0.23448378 -1.0664066 -0.7511467 1.6776652 -2.6636465 -1.3408338 -0.32055223 -0.9676906 -2.4100711 -0.3526302 -0.06188802 -0.9607523 1.310297 0.5543021 0.10569233 2.408437 -2.2054415 2.8495765 0.5476377 0.84760904 0.64512837 1.4562086 -2.5044212 -2.5567715 -0.6061797 -0.23212197 0.49343237 -1.5276009 -0.13134496 0.06461032 1.1768154 -1.1564151 -2.5928223 0.484479 1.7353396 1.1293901 0.900756 -0.3527553 1.9235215 2.492412 -1.1853945 0.7038621 0.27088356 -2.533003 1.8558009 -3.621509 -0.18185131 -3.4329026 -0.6580919 0.990474 -0.66633725 0.5622616 1.2697725 -0.46648827 -1.1499557 -1.9737877 2.1957054 1.5409878 -3.6757004 1.2869889 0.8515469 -0.65656805 -2.561806 -4.5195937 -0.24462739 -1.1889974 1.9090431 1.232762 -3.228329 -3.794279 0.3228012 1.7827048 1.1191713 0.33401042 0.12421422 4.412006 -1.7292197 -2.2623024 -5.5044622 -0.39467633 -0.8421819 -1.8337406 2.2032673	(S)-1-p-menthene is a 1-methyl-4-(propan-2-yl)cyclohex-1-ene that is the (S)-enantiomer of 1-p-menthene. It has a role as a plant metabolite. It is an enantiomer of a (R)-1-p-menthene.
70698295	-4.203962 8.050053 1.0620897 -2.7899044 1.3151932 -23.533165 -2.9379115 2.4982932 10.961753 2.8896868 6.604643 -12.556429 -8.145828 19.143099 12.186731 -0.43123418 10.884262 -6.4358974 -32.111767 13.394212 -8.826893 -19.165627 -7.031545 -9.317101 -5.059865 1.4732236 0.16058245 12.387392 -1.2752821 -6.664382 0.70175767 -0.5475338 7.420573 10.200807 15.087567 3.7976649 -3.0280652 9.744185 3.0096684 -2.4892306 -10.120272 3.714645 -3.3107796 -7.247552 1.3707409 -1.7607739 7.9782786 -0.13580072 2.9159622 24.422098 11.121406 -1.6104386 9.700626 3.6894877 10.105363 4.0121045 -10.440962 2.6505346 -5.2617393 -1.8903699 -0.42347258 -8.574508 -2.0281603 4.865887 -5.0770383 -1.1600572 3.880001 6.285659 -2.9212081 -1.1479645 4.828746 0.4349962 -8.0567665 5.4910464 -2.1892302 -10.101877 -19.338118 20.465252 7.2939677 9.794109 -5.842571 -10.727443 -3.204934 1.6753584 4.791999 -2.3481302 5.8073945 -1.2989224 15.261383 -8.2213 -2.7253702 -8.63848 -1.234303 1.4031063 1.8505648 -2.538632 8.531831 2.7705019 -4.3670044 -2.1000547 6.7819843 -9.366321 -17.94629 -1.6904923 14.406024 5.4183354 -0.5596592 -3.1227553 3.6190624 0.1759932 -10.994366 3.5630293 1.260217 -1.7544397 18.98754 -11.916634 -2.6140115 0.9196233 11.576344 13.365124 12.229048 2.7589848 -14.772493 -6.63095 11.938364 -21.649914 16.765211 10.791391 -16.737919 7.9049635 1.5594583 4.097907 -16.43713 10.747473 28.028025 10.609851 2.042987 -7.5579185 13.996016 19.08276 -9.471969 -2.646658 0.30318356 8.2372465 26.875576 -10.605326 -7.637749 11.814037 -15.726386 1.799408 16.980724 -0.681634 -22.118626 5.759071 -6.076248 8.391244 19.756905 7.9403224 12.904275 -12.465522 -15.327275 2.7842631 -6.828957 -4.3994875 14.677446 -4.979826 33.196655 10.267854 -8.420483 -5.3058496 6.4208546 11.412223 12.169467 -4.981147 -0.6937675 0.9231092 12.391294 8.211823 -6.0929427 4.146501 -4.851074 -1.5847847 -18.19267 -4.16013 4.6786356 -6.1408253 -3.304287 -2.269681 0.6012933 -0.07031609 10.973054 3.1848645 3.0952394 6.1567864 -6.7121406 4.374683 4.8899455 -1.3676008 -1.1431168 -1.5832437 2.1192873 -9.956221 6.8474975 12.871987 2.1407466 -1.3481174 -4.7359195 -1.7494581 4.1462975 7.3658814 -0.90344596 4.324348 -6.652619 -3.128601 -0.16736458 7.3029923 -2.3318284 5.811838 1.5223333 -10.013972 -0.042834193 -10.156157 -5.2020993 4.3375287 -8.03558 -9.639266 0.7949606 -1.9885707 7.141449 -4.1989202 5.104346 10.499158 5.7798743 -0.61791056 -8.315967 -0.55542415 6.589271 0.7504078 -10.376725 -8.212819 -2.392272 -9.327732 -7.373834 -0.6348106 9.807938 0.2895472 4.8296313 -6.558386 -3.6200213 -0.54295015 3.4538689 8.996986 -1.149215 6.2100124 1.4703068 6.9602933 2.8169837 -18.315594 -2.9694622 -2.9243677 -6.8669744 -9.014696 -3.7703886 4.7365403 -6.8409038 -2.4080875 5.5070295 3.306633 7.2789035 5.127422 5.7548637 -2.8543885 -0.4291353 12.200832 20.64564 9.456866 4.2094903 0.23943892 7.927355 3.0474412 -8.596721 -10.726703 -4.0271606 6.233847 12.75536 -12.401043 -1.6971406 -4.6168184 17.329231 5.7091656 1.92049 -3.6498709 20.792381 -2.7734923 5.605791 -14.765029 1.6650862 -6.227867 8.053689 6.2046638	Quercetin-7-O-[alpha-L-rhamnopyranosyl(1->6)-beta-D-galactopyranoside] is a quercetin O-glycoside that consists of quercetin substituted by a alpha-L-rhamnopyranosyl(1->6)-beta-D-galactopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a disaccharide derivative and a quercetin O-glycoside.
10792075	10.872957 12.844821 -0.6825848 -11.042592 -6.028154 -11.872999 -10.366468 4.1072693 -9.7531185 9.399775 20.115646 -8.695012 10.524973 8.949534 5.126663 -8.866243 13.533329 2.315167 -22.605536 9.932809 -3.8646104 -12.90488 -6.6791215 -8.665167 -9.54535 -1.4424629 11.677231 19.084476 -6.7152476 -10.368292 -1.0308295 -3.8084748 -2.9413326 9.413962 19.21864 9.493643 3.4839306 3.8333144 3.4467313 2.070819 0.03233601 -1.2998109 2.9287095 -4.140817 -2.217971 2.2570107 1.4465951 -4.6905127 -5.060992 1.7074649 11.690009 4.472039 2.0795095 6.046165 -2.578227 2.1987686 -8.133741 3.9713616 1.2232356 -5.3410025 2.4466352 -2.3498492 -4.783489 9.164031 -0.8497184 4.068488 7.794981 6.112443 5.037491 -8.892405 9.922575 0.9329915 -10.77406 -1.1965085 -2.5621479 -1.7029784 -12.81182 13.599897 8.422481 14.953018 -7.171494 -1.0983446 -1.6255144 16.004751 3.1585548 -5.6242585 -9.30002 -7.11973 16.778124 -7.1087294 4.106649 1.3364396 2.1380513 2.8598063 -4.849257 4.5678773 -0.8419768 -0.27837762 -8.26666 2.7020833 6.7307196 -8.205529 -12.017925 -2.5454373 2.8636491 6.7811933 -4.3214 -4.591247 0.30123606 4.841374 -7.685695 -2.725132 -10.199918 -7.8310585 4.5406923 -2.822957 -7.943965 8.358436 5.535739 14.976548 10.625987 -5.0367703 5.7157745 0.25615817 13.246208 -20.07567 15.147834 9.616707 -5.711802 9.367332 8.688378 -3.584294 -13.412206 7.9323545 14.02091 -3.5892148 2.0979943 -1.4997653 14.1738205 13.033633 0.15794234 -1.7310177 2.0226598 6.514881 7.957756 -17.055237 -10.577205 8.732289 -7.063982 -7.319996 -3.193112 -3.1437707 -12.686506 6.0004525 4.480103 -8.467269 -1.0619236 6.5464272 8.880965 -5.986075 -11.188301 9.818765 -1.4588497 -5.637897 8.981975 -2.689464 10.88411 14.6395645 -6.890183 -4.9155965 -5.8615384 14.268876 0.9787775 2.4099193 -5.819581 2.2391536 10.288809 4.1650805 -5.475496 0.9397557 5.4603453 -0.12507269 -14.997471 -2.0244534 3.484343 1.1289275 -11.929962 1.462364 -4.094222 3.1404848 7.2699122 9.460288 6.3436923 -5.2585845 5.6083446 6.1939626 16.323269 -2.9901226 7.2797337 3.5967116 6.5317936 -3.0504603 2.0930228 3.9303315 0.7271461 -2.2883859 4.7324224 -8.326085 8.586799 -1.4486852 -0.52842927 6.464896 7.5395865 -6.5649567 9.279809 -3.2271972 1.998665 -6.852541 1.4079541 1.4143243 1.8664778 5.9618115 -8.563119 2.9028685 -9.850126 4.3789706 -2.0876267 -2.5917377 0.16447228 3.6984394 3.674929 5.8751144 6.2047496 -4.9239383 0.6745471 -3.6963332 -1.7374537 -7.530085 -6.401651 -15.9249935 -7.1383104 -4.2787805 -4.108017 -5.632127 -1.9913714 6.5779777 -3.112446 1.1874912 -5.3172455 4.5872283 6.766445 7.1682653 2.6946294 1.7197207 -2.724643 -5.052722 10.902331 -0.3444393 -3.5098817 -6.0218544 0.6820089 -9.08039 -6.6489224 -2.0856214 -6.3022027 3.9867134 13.083711 3.7186053 7.7845654 -0.16301331 -0.12956496 -6.7818046 0.122914955 9.668137 0.9564873 4.429229 2.8384209 12.720654 5.0212502 -3.7466328 -20.011307 5.9262357 -7.5056386 8.965098 7.233867 1.3546305 -2.1432388 0.5029214 11.973236 8.906805 5.2385144 1.6886563 6.7180448 0.5519334 -1.5337524 -6.1630125 2.155055 2.7269251 3.5619898 6.7600183	EI-1511-5 is an epoxide isolated from Streptomyces sp. E-1511. An inhibitor of interleukin-1beta converting enzyme (ICE), it acts as an anti-inflammatory agent and an antibiotic. It has a role as an antimicrobial agent, an anti-inflammatory agent, an EC 3.4.22.36 (caspase-1) inhibitor and a bacterial metabolite. It is an enol, a cyclic ketone, an epoxide, a tertiary alcohol and a monocarboxylic acid amide.
10110536	-0.9023247 6.7496724 -3.2477717 -6.5419526 3.209939 -5.6071286 -8.837978 5.479652 -4.8727636 0.4802168 8.11713 -9.438662 2.9489713 9.431343 3.2335365 -3.7968748 2.8501396 0.8448955 -11.198711 5.904783 -7.03448 -2.1127405 -0.9890238 -9.861623 -0.50918067 -0.49624714 0.740134 8.826424 -4.7333283 -5.662548 0.8674973 -1.4200118 4.563084 6.71417 -0.62914675 6.847214 4.3463993 3.0730324 0.7377258 0.48905596 -3.337801 1.4916198 1.1608574 -6.6917744 -4.082201 -4.423149 9.529675 -6.13253 1.1226969 4.135898 8.078284 0.8884798 5.235797 5.0055394 -0.4954786 -1.5124258 -3.1323953 -6.771294 -7.296426 -1.2840159 -1.4922885 -1.0430188 -0.85361266 3.837307 -0.88408023 2.0988655 -0.54851884 0.25235572 -2.3994982 5.81629 1.1513271 1.3503557 -3.6326294 1.1732155 -4.020936 -0.44277945 -4.701915 5.7405834 9.501218 8.860246 2.3807518 -4.53643 1.0595145 1.0324563 -1.2605454 -1.5472274 1.5729595 -0.94049925 10.754783 -4.297464 -3.9069912 -5.811562 1.066932 1.2075135 1.4474567 2.5737183 1.8774412 0.07921091 -6.0342574 2.5395346 -0.073864296 -4.453858 -8.011748 -1.4095446 2.602432 2.212595 2.7115917 -5.2990713 -0.27460894 4.752447 -3.1820738 -4.464378 -6.8346586 -4.6993475 6.276145 -4.5994577 5.4243393 3.4388816 0.8541803 6.304323 2.6916437 -3.5615017 -5.610545 -0.52030647 8.748802 -7.743412 8.911551 6.1127043 0.8978737 3.2799358 8.692045 0.18037483 -10.355954 4.9677796 8.545608 3.9805143 -1.5783292 -4.0985312 5.093383 6.5462723 -1.8699281 -0.9135697 -1.2162738 3.5881054 10.721212 -10.537156 -2.6546786 4.5481896 -9.137908 2.1901155 10.265718 -5.184212 -13.390887 1.6667962 -2.8529024 -1.9773328 5.5126886 2.5783274 1.7853056 -8.595198 -2.979924 -1.1353385 -7.532346 -3.5652184 7.725739 -6.153 12.814829 6.762079 -5.074568 -3.6961112 -0.39522457 -0.73627657 9.391234 -0.9507511 3.443674 -5.2312164 5.0895705 0.10178897 -7.188768 -0.7130855 9.203705 0.34410793 -4.545986 -2.4689617 5.7760267 -0.41558123 -8.251994 4.818961 -2.1913311 1.6064036 10.08687 -1.4177778 -1.6382122 -2.6832027 -5.490838 -3.7644572 0.19059438 -1.7728169 0.39116785 -0.49167144 1.8408259 -11.908872 1.5191236 2.4338715 -1.3534068 2.450436 0.14254622 -1.1787958 8.55265 4.07449 -4.085713 8.573518 5.5773363 4.0392413 5.710931 4.1724973 -4.0242167 4.1733704 -2.0437071 -2.5522845 4.0965614 -11.752112 -10.446305 -2.2038944 -9.21265 0.87940395 9.268803 -6.572032 1.2451648 -4.3165545 2.4350827 10.813806 0.5975121 -6.03401 -1.1242306 2.2685041 -0.35633034 0.4879085 2.1165996 3.2966022 1.6091772 -6.0622764 -2.41769 0.70040816 -1.4025898 -3.9297304 6.4378633 0.84325814 -6.2665615 2.9456549 1.7669364 6.971823 7.0450106 -2.318061 -7.945806 -1.0338836 5.66132 -5.2397532 2.0444639 -9.007982 0.1840901 -3.7510777 -7.4789367 2.9642868 -7.2124147 0.060872123 -2.5038073 3.4938526 2.038744 5.6136856 3.4883757 -3.688507 2.936432 10.027234 12.684452 -9.278255 3.5853915 6.8463945 0.11803497 -0.58774817 -9.527779 -8.336939 -6.91769 8.967051 4.8193903 -1.7106942 6.1055613 -1.7317743 4.3747234 -2.9233942 4.078863 2.5197334 8.472616 -4.320457 2.946881 -6.884779 2.439768 4.816986 -0.28492582 4.7119026	Tolfenpyrad is an aromatic amide obtained by formal condensation of the carboxy group of 4-chloro-3-ethyl-1-methylpyrazole-5-carboxylic acid with the amino group of 1-[4-(4-methylphenoxy)phenyl]methylamine. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor, an agrochemical, an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agent. It is a pyrazole insecticide, an aromatic amide, an aromatic ether and an organochlorine compound.
25271610	-2.433996 9.48548 2.4163425 -0.5785016 0.50181514 -20.257158 3.667434 0.617789 11.105368 4.706309 0.5586561 -5.4887877 -9.194167 7.290748 4.082246 -1.1202792 5.895506 -8.000226 -23.145397 12.083223 -6.9404354 -15.714427 -11.286767 -4.2582064 -9.59027 2.6216385 3.1934671 5.9501805 1.8162154 -5.432699 1.413204 -0.7037468 3.5977545 8.937682 16.778587 1.05896 -2.981538 9.350537 2.2099254 0.14440101 -10.85402 4.08931 -3.1374824 -0.54176116 -5.6263328 0.96208304 0.21549843 6.0756454 -1.9676206 18.491127 8.824902 -2.4635868 9.738666 1.8995785 15.824214 -0.3105327 -3.6617293 9.262221 -4.7346234 -3.8058279 5.824154 -7.781455 3.616448 7.0767837 -6.842886 1.4854909 3.7517648 3.938268 -0.5165944 -6.3393655 0.9587161 5.3438106 -12.231812 4.261402 0.5857681 -5.077577 -16.724892 10.3938265 0.009270698 2.3829048 -8.209931 -8.330716 -5.513088 2.7465062 3.7076495 -2.3886797 10.001616 2.270122 8.457198 -3.0565221 -1.6546687 -1.379055 0.24335477 3.5534463 -2.2870722 -2.9074793 10.771256 1.9580537 1.1603132 -3.7309198 10.383302 0.72118926 -14.150022 -1.6681273 7.9263673 1.5314432 -1.5319608 2.0680232 2.954194 5.52566 -8.982818 4.0764284 2.9494026 -0.9432612 13.446847 -9.09746 -3.0275626 5.330097 9.490527 7.5790954 8.825046 2.658934 -13.54324 -2.7916307 5.4988537 -16.31967 15.783976 9.016624 -12.083423 9.202711 0.9081213 5.8603406 -12.65861 15.009889 21.443665 3.1086729 6.696344 -4.4927444 16.569864 13.142511 -6.091124 0.3357193 2.8308725 4.317969 21.156277 -8.416677 -7.4624557 15.974939 -12.595818 2.6496458 10.05699 3.7399132 -11.734427 3.6108372 0.24675162 5.400719 19.270851 9.9482355 19.110577 -5.4836707 -16.78404 1.8490936 -10.279069 -0.26305693 4.848429 -3.872749 26.791117 6.4990325 -11.586738 -1.0650316 8.652328 11.91881 8.868873 -1.7631495 -2.2356849 0.28085202 13.19258 11.869698 -1.8020681 -0.5210466 -9.726589 1.053153 -9.431075 0.301285 2.189485 -3.5382154 4.1543055 -7.6816425 2.555227 -1.6431108 7.318804 6.3516617 4.436579 3.9378526 0.2645684 7.689192 3.2411234 1.2760568 -0.4065541 1.0608748 -0.5300771 -2.3175526 6.9078135 11.975791 5.2157903 1.0140638 -1.2774396 1.6471093 2.1998234 9.467813 3.0261543 -1.1472521 -6.8314037 -1.979285 -3.9212368 7.2129073 -3.3825002 1.8536657 6.6503816 -5.155297 -3.2114007 -1.9969434 -1.0119381 9.555899 -3.0833569 -10.32761 -8.666806 3.5821323 3.4709196 3.2340934 0.57741344 2.9780693 0.5767508 2.6984143 -3.141031 0.701435 10.05107 -1.8325696 -11.47815 -5.6125746 -3.067047 -0.34668335 -1.0955391 -2.2856019 9.079447 1.2350211 -0.7530135 -6.4235077 -1.337226 -3.0048797 3.591774 2.584347 -5.6302094 6.3015714 5.861464 8.314702 -0.5863622 -14.156675 -5.1306243 4.8463397 -6.6879163 -5.463785 2.0219345 -0.73577416 2.816572 -3.1205766 7.471233 3.928219 8.520988 -3.1738532 0.59123486 1.937569 2.139547 -1.1929699 14.326181 13.554567 -2.840294 -8.754445 6.316599 5.6729245 2.0965505 -3.8049083 0.77068853 -0.34975368 8.840153 -9.672052 -3.7571704 -4.3910356 9.348693 2.164106 4.4427547 -8.023918 15.764597 -2.2601173 2.5612838 -14.242443 -3.359806 -2.426942 9.53982 4.009277	1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate is a 1D-myo-inositol monophosphate derivative having the phosphate group at the 3-position and an N-acetyl alpha-D-glucosaminyl residue attached at the 1-position. It is a 2-deoxy-alpha-D-glucoside and a myo-inositol monophosphate derivative. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate(2-).
10482623	1.9844788 7.766343 -0.039703712 -12.241169 -4.977932 -12.236836 -4.3777514 4.7619615 -9.516427 8.092727 10.547799 -13.314253 4.8742266 -0.5236474 0.24519047 -6.1898627 2.3003802 -0.6986762 -18.399033 5.5033555 -9.123061 -10.793687 -2.531117 -14.427284 -9.326203 1.4655384 7.8584003 19.583012 -7.1906652 -10.717319 0.83655214 -7.4892807 -6.5597777 8.700942 13.722879 8.953457 -2.8853579 8.868905 -1.3786752 9.581008 -1.1881566 -1.8306255 -3.271729 -4.1187563 -12.859727 -0.028071105 -0.15322484 2.3354716 -2.3854742 9.230376 11.357405 4.3989935 4.583747 5.600314 5.041482 -3.2591925 2.6275127 3.0105395 1.1215096 -7.677727 0.6775599 -11.317002 5.1461697 13.8129225 -3.8863215 4.746795 9.364389 2.9960198 5.815178 -3.329058 4.713973 8.318951 -14.949294 1.9421232 -5.7285833 -0.6787641 -11.096834 7.0934534 5.6957192 10.987115 -11.654225 -1.223373 -3.5016775 11.777121 7.03624 -8.372786 -1.2154928 1.0826657 16.252983 -2.7064254 -2.0612383 2.8158336 3.7263303 5.374633 -3.696194 4.5188274 1.402548 -0.97686946 -3.694985 2.1703038 8.410646 -1.1907828 -7.8890057 -6.7698135 -4.8107157 0.037727207 -6.6763906 0.48645678 0.41554973 8.476342 -6.2746615 -5.274096 -16.275423 -0.60845834 1.3858649 -1.2370472 -2.5265653 9.904315 4.6936 11.517398 9.680424 -0.039710358 0.15841061 0.4882033 3.8064697 -16.93114 16.427063 16.528942 -5.5617332 6.2080417 14.53942 -4.214645 -13.211008 9.122772 9.416226 -6.3758082 -3.283941 1.846653 22.256437 3.7200015 -6.539436 -2.5877407 -3.244976 7.841583 12.443419 -23.979864 -2.8611102 9.124725 -9.501823 -0.3069641 -2.681217 -2.0660143 -14.562696 7.58765 3.9602127 -1.5842375 6.4654155 12.168378 15.785922 -6.686906 -14.511175 5.1356277 0.3745852 -12.160584 5.0355716 -4.03391 11.477427 12.229169 -6.87728 3.0216458 -2.805865 13.828827 1.5354865 5.474199 -4.7360435 -1.8768568 16.659643 10.357069 -11.214784 -15.702359 5.4718757 -1.1026345 -10.352502 0.47523624 8.912872 4.102343 -10.430986 3.4437068 5.823854 9.355224 8.675355 17.411575 3.7972016 -5.3176613 1.2379799 2.048023 10.5361595 3.2637353 5.7608232 1.9165025 -4.5793815 -0.036468744 5.114635 6.894587 -0.14664587 -6.070671 5.2968926 -2.3259766 8.754412 2.6085567 0.67440134 0.32208914 3.402418 -5.7430167 2.1792088 -0.556005 -2.6752555 -3.7625067 10.001901 -1.5151883 -1.3584577 11.722236 -7.7430453 6.59569 -19.89349 6.9494615 -7.57203 6.027296 -7.7876096 9.331374 5.045436 6.9127707 -6.243829 -8.619913 8.73218 -0.24315636 8.265745 -5.3168197 -6.648465 -8.327851 -1.6347121 5.776163 3.912663 -6.159759 3.7487466 2.2998168 -5.686603 -1.2290303 -6.496584 5.3298836 10.529489 3.8658016 -1.1799046 4.2137218 -1.9732052 -1.919977 10.98195 -4.0569267 -2.297904 -0.26519528 3.0492494 -10.802244 -2.374248 -4.427797 3.7670147 7.612235 8.721329 1.6249558 8.753091 -5.3718324 -4.7800884 -4.034389 1.8337444 4.6801457 6.6949773 5.621756 -0.84011644 0.23391661 2.794307 -4.4515944 -12.661972 7.187154 -3.7352858 4.379925 8.990967 2.725315 -0.4258328 -1.4021506 6.891914 1.652397 12.245006 1.5652833 6.817977 -7.2232165 -1.8823583 -14.063998 0.8403342 3.9314013 4.5828094 7.0013995	Kalimantacin A is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, a monocarboxylic acid and a monocarboxylic acid amide.
5251094	-3.1801481 3.8993628 -0.97306216 -1.6858499 1.2999326 -6.0134373 -7.9708977 1.2269834 -3.3698204 2.765377 7.984515 -7.092705 0.4645989 9.315959 6.3073144 -1.791225 2.395317 1.6370629 -11.641002 6.867402 -2.9771333 -2.8894622 -3.1018968 -6.4164524 -3.4081283 1.1884813 -3.0155878 10.96508 -0.9196671 -2.9539819 3.825057 -3.9827056 4.472288 4.053437 1.8929479 3.6291423 1.8687569 3.6752372 -1.5960646 -3.4612312 -4.9067593 3.2887025 0.9719394 -4.049226 1.2190076 -7.774551 8.527271 -6.1748815 0.44389427 5.100931 7.7004886 -3.039609 5.536183 2.8385148 0.01901012 0.368584 -4.023961 -2.6455016 -5.343114 -1.0051192 -1.3987074 -2.4269981 -3.5377355 6.215569 1.8065848 -1.7520032 1.0101851 -1.8362322 1.2339344 3.002723 0.10333261 -0.11036537 -0.5093956 3.4547145 -0.6224418 -1.6559894 -6.575348 10.957049 5.9035597 6.677398 -0.9621047 -3.1288996 1.9616811 0.039362065 -0.80211025 -4.1976233 -0.019568086 -5.703418 13.197621 -1.4275947 -1.7280748 -5.123545 1.6641947 -0.7158715 1.6134031 2.4676223 0.6947916 -0.86469436 -1.9356575 -0.6276202 0.20050049 -5.564433 -6.8732376 -4.432333 2.951151 5.1723137 0.8705076 -7.484453 3.4333854 3.838187 -2.7530124 -3.0205944 -5.988689 -0.10947299 9.578021 -3.3151546 1.7008364 0.47701794 2.2908607 4.947303 4.188488 1.2483366 -4.750689 0.2482755 8.341883 -12.966888 6.948044 6.112513 -3.3193324 3.0161407 4.994769 -0.5339988 -8.37422 4.174717 8.510857 5.920521 -0.05952525 -2.6873999 2.9174464 5.0055056 -3.3131711 0.4582754 -0.55066574 4.2494206 9.275534 -9.3788185 -1.0097274 2.6337917 -6.9644823 2.6308942 7.5984225 -3.1601682 -11.84179 2.6399624 -2.4383326 3.669635 7.1432247 -0.27574718 3.4674478 -7.267254 -6.3103366 -0.8756756 -3.7128937 -3.8443642 9.364428 -2.3882735 11.12999 7.920906 -4.6211267 -3.8402786 2.4205315 1.9647999 5.730695 -2.2575765 2.4668055 -3.1547804 4.5043206 2.8552904 -8.498645 -1.9755125 4.3094587 0.8107537 -7.0287914 -2.9150019 4.571877 0.39804277 -4.294634 2.3978035 0.78285336 2.3109632 2.6416748 -1.5075946 -0.39737839 0.3446131 -4.732326 -0.92213756 2.678142 -2.2555993 1.7252442 0.51290953 1.3268844 -6.8171167 3.8088164 6.2200274 1.714879 -2.1290169 -2.9017804 -0.9709359 3.099833 3.6523862 -2.9213276 3.5156565 1.8278853 -4.560709 3.967895 2.1478539 -1.6647326 3.5263157 -0.35814404 -2.407919 7.1567473 -8.718114 -7.283146 -1.1203265 -8.775893 -2.395333 5.3854647 -1.0748845 0.82166827 -1.1021762 2.1729014 7.832637 2.4381063 -1.4786894 -0.43439046 -0.21705425 -0.96002644 1.9168292 -2.2971334 -1.3525313 0.36318576 -5.9054484 -3.6416757 -0.9043529 2.2169533 -2.1421144 3.918132 -1.1633128 -5.5828185 2.3733807 1.1376581 7.190713 7.9275813 1.1510282 -4.8973713 -1.2108836 2.888982 -8.3012 -1.5244356 -5.6624055 -2.280903 -4.1098127 -4.9385557 1.3420577 -4.418521 -1.6271145 -4.1813846 0.71844566 1.6330326 5.3307405 1.9194853 -5.1288314 1.943686 5.921828 12.422267 -3.709798 3.8505785 3.675312 1.4032774 -0.07232138 -9.56825 -7.804669 -8.830553 7.7142854 8.128074 -4.070532 3.2670987 -1.1137068 7.618766 0.17685854 1.9305978 1.8022735 9.267354 -4.671033 4.770176 -5.524136 -0.0043375567 -2.2233284 1.8783902 6.807029	N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+) is an organic cation obtained by protonation of the secondary amino function of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine.
442788	-3.4676626 2.4108787 -2.1058774 -2.0719018 -0.2694243 -7.4637756 -6.070235 0.11981845 -0.70306325 1.4328291 8.123438 -8.791623 0.9936503 13.100798 6.8798227 0.99138963 4.818111 1.0177332 -11.850284 6.421524 -1.4274642 -4.928699 0.15964067 -6.028013 -0.1363959 -0.37094092 -1.9752555 10.074063 -0.9946979 -1.8883419 2.8037205 -2.3534284 4.8151736 6.0582266 0.8142428 3.1714058 -0.19799745 2.844095 -0.36531985 -3.6819503 -3.1091087 3.3440087 0.34706742 -6.43778 3.5540059 -6.729386 7.657657 -5.3970284 1.7730622 6.6171403 6.321344 -2.9330368 3.933517 3.4915833 -0.5572056 3.1324232 -6.523589 -2.8890543 -4.0419517 -1.4822118 -3.9191828 -2.0568585 -4.5623174 4.3543987 0.17378253 -4.2829947 2.3593862 1.9644645 -0.59513694 3.7756531 2.2889373 -0.14308551 0.06559712 1.8808591 -1.4454147 -4.529857 -8.878803 11.378412 8.327855 6.947404 0.6760281 -4.52978 0.17484826 0.25301638 0.83745974 -2.4330642 -0.9118309 -5.294217 11.506595 -4.126941 -2.1392019 -4.9250984 -0.27634555 -0.36740434 0.89421475 2.042717 1.8269943 1.1998118 -3.4674616 -1.0986696 0.79132926 -8.738344 -8.676818 -2.8311844 6.006184 3.3483021 -0.86311924 -7.2920356 1.8566356 1.7565402 -3.7925813 -3.1148076 -3.0779157 -1.6970898 8.694661 -4.1411843 1.7757539 -0.85074776 2.7016263 5.226791 4.1924715 0.5073227 -3.9928508 -1.3623197 8.641459 -9.328083 5.9482465 5.823435 -4.8113313 2.3806431 1.8525108 1.0493189 -8.853868 0.0019878447 10.333648 6.995118 0.450885 -1.6397386 3.5855725 7.6077776 -3.679004 -1.3351628 -2.421195 3.0765681 8.648949 -6.865581 -1.8253747 0.15285933 -7.0034046 2.205977 7.2556577 -2.591307 -13.962701 2.8517501 -2.5090487 3.4946916 7.29115 -0.45030403 0.23421122 -7.929616 -5.0971045 -0.043748133 -2.148535 -2.5469768 7.732573 -3.7362099 10.93049 5.8833437 -3.7528749 -6.04425 0.29561242 1.8385109 6.2385054 -2.6334634 1.5667285 -2.8312087 3.5083292 2.7909915 -4.5584908 3.965884 3.1582818 -0.33390427 -8.533942 -3.7086015 4.1016846 -2.8169427 -5.193905 2.5147717 -0.041529022 2.0746992 3.051214 -2.3973732 1.3807442 0.5378727 -6.0336413 -0.48929203 4.335255 -3.870551 -0.13881825 -0.6353652 3.1391828 -6.6115594 2.8042681 4.0127583 0.76020396 -0.613587 -2.2660544 -1.5537417 4.059695 2.9493816 -1.0630342 5.35639 0.5736966 -2.378236 4.223223 2.088029 -0.34872594 4.154179 -1.435217 -2.6652524 4.9672003 -9.222134 -5.9441833 -1.0582118 -5.8929706 -3.3315997 6.241766 -2.838092 0.5391971 -5.174819 4.61808 8.845989 2.7657185 -2.8439338 -2.807962 1.5416759 -3.1525757 1.4325312 -0.7992553 -3.152746 -0.3648183 -5.6729493 -4.71858 0.2963956 0.5769123 -2.6196878 3.872237 -0.20800312 -2.6988146 -0.10757934 1.1460925 7.073153 3.9308755 1.8084688 -4.07274 -0.5490521 2.4850159 -5.9663267 0.18694317 -5.1310077 -1.9355699 -6.294446 -5.5774865 3.5475857 -7.9834 -0.7006879 -2.005853 1.5139616 0.12994099 5.034984 2.5068645 -4.9666123 0.5591431 9.586592 10.314962 -4.1464915 4.371517 5.743318 1.8005879 -1.1857868 -11.027165 -7.2836094 -6.690579 7.6858277 6.480111 -5.561034 3.3035681 -1.051631 7.685595 0.7027824 0.0072375014 1.0939344 8.766652 -2.1771522 2.9537418 -5.159478 1.9926629 -3.3644023 2.0419686 6.6872754	Homoferreirin is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and methoxy groups at positions 2' and 4' respectively. It has a role as a plant metabolite. It is a dimethoxyflavanone and a dihydroxyflavanone. It derives from a flavanone.
5459924	0.9673953 3.2283225 -2.0872993 -2.1584663 -0.4044376 -5.2897267 -3.5222275 2.2087333 -4.0579906 4.9381523 2.4862993 -5.9892044 0.8173629 -4.0132017 -1.6820076 -3.5180283 0.86383384 -0.72175664 -5.994991 1.3242897 -2.2352145 -2.0780993 -2.11992 -4.319862 -0.989406 1.8097838 0.89338744 3.5489314 -3.6785052 -4.554225 -2.2033212 -1.5167944 0.26785028 3.1728122 1.5576828 0.3268604 -3.4843526 2.853498 1.6661868 5.6555524 -3.4562056 0.1793993 -1.0294347 0.48318717 -5.1499605 -0.14187962 -1.1281104 -0.37790948 -3.6221762 1.2356635 2.9883485 0.6840049 1.2836066 2.601183 2.619411 -0.06958707 -0.6618713 -1.8328804 -1.5226125 -1.6543932 1.9035673 -2.5557077 1.3377882 1.4138649 -1.5828774 2.476736 2.7403355 1.6606829 0.110050425 0.89831454 3.5144742 2.7938561 -5.86685 -0.31166914 -2.2054732 -2.575808 -2.1745505 -0.97872674 0.8548335 4.1530313 -3.4529681 -4.5808067 -4.447153 3.634768 1.626427 -1.6420476 -0.23819342 2.9127617 2.404464 -0.12033973 -0.63303983 2.467512 -1.2598689 2.5454412 -2.0214784 -0.33877334 0.8086991 -3.2688081 -0.7601737 1.1176237 2.8026464 0.7274941 -3.0446422 -1.6197075 -0.37667295 -1.3984612 1.0878398 -1.158643 0.30441695 3.204824 -1.8042057 1.2390692 -3.6893752 1.2482461 3.037785 -1.0639311 2.9643257 0.32917374 0.79464054 2.6213875 1.6977051 -1.8644258 -2.1132615 -0.5773804 -0.7232431 -2.56424 4.257621 5.377719 1.8438431 1.639374 5.0841093 -1.4368397 -1.6585077 3.1502547 1.2272099 -1.8691143 -0.17646237 0.6911499 6.513601 0.31822267 -0.5115159 -1.5436677 0.7626832 2.9818404 5.5986843 -4.8251677 -1.9229605 5.000925 -3.1447105 0.6061435 1.5517449 0.62025315 -1.0800712 -1.2894832 0.39195594 1.2199078 4.6898746 3.39089 4.505912 -0.65647554 -5.907244 0.5272334 -0.6891607 -2.904506 2.7656898 -3.5605104 5.4169693 2.7293744 -2.5015192 0.182757 -1.3382332 2.1458735 1.4100945 0.72443795 0.9304078 -1.6277981 4.606592 3.4140935 -2.8154724 -6.4460516 3.0297554 -1.0081396 -3.3997862 -1.1945982 2.4833584 1.0907829 -2.885119 -0.63619053 2.6998324 2.8473773 6.090474 4.9794254 1.1857882 -0.14028093 -5.306443 2.158847 2.5691483 1.9230183 1.9020092 -1.201428 -5.112385 -3.6280632 0.7435902 3.3730097 -0.37104458 -2.2022026 2.296466 2.221709 3.0770245 2.6249702 -0.99336565 1.6820363 1.7327291 -2.1774757 3.1300657 0.15831043 -3.1728652 -1.8396038 3.3425114 0.5067951 0.43269384 0.42386526 -2.5675058 2.4773936 -6.851307 1.8727798 -1.0890348 -1.7336199 -4.4786386 2.0255454 -0.9269879 0.97515464 -4.188044 -1.2418913 0.6934483 2.7451272 3.7962444 -1.9368502 0.42506868 -1.0478354 2.266027 0.12771592 -0.62610734 0.10203176 -0.041054845 -3.057461 1.6289096 0.62647504 0.34906283 2.6571088 4.208067 -0.19730675 -2.32762 3.032857 0.026155092 3.08083 2.5509858 -4.230345 0.083821855 -2.2854183 1.7946374 -4.476743 -0.5583393 -2.31242 1.1836586 0.691865 0.16714865 2.554024 2.48532 -1.5283823 -4.538625 1.2897981 3.6072228 2.6189742 0.348329 0.8126229 0.17620583 -0.63020575 -0.5645562 -0.0420606 -1.4916457 -2.1425467 -0.23081157 -3.212902 2.7313418 -1.2295849 1.6841426 -0.22127259 0.14648926 -0.8326571 5.046698 -1.1542236 1.2931099 -0.45501742 1.1471162 -3.1464567 1.8284107 1.2317914 3.4065855 3.011588	5-guanidino-2-oxopentanoate is a 2-oxo monocarboxylic acid anion. It derives from a valerate. It is a conjugate base of a 5-guanidino-2-oxopentanoic acid.
16736265	-2.0228264 7.1082053 -2.9741774 -4.125242 -3.417228 -14.182417 -4.9466777 1.3351033 4.0407066 4.4062543 8.564564 -8.992631 -0.6082912 13.045892 8.233561 -1.5771735 7.5891943 -3.1087742 -20.459284 6.384796 -1.9491494 -11.820742 -3.400629 -8.309432 -3.6905084 -1.3018796 2.5536966 14.550407 -0.8586591 -6.369892 0.62088364 -2.5323243 4.1011925 8.18301 9.038947 3.1096258 -0.31085214 6.8240876 3.3213134 -2.2298892 -4.309284 5.874783 -0.048370987 -8.559399 -0.45106503 -4.5155077 6.2135534 -1.8259633 1.9542205 14.291245 11.137148 -3.7915654 5.7599006 5.2118826 5.972248 2.302112 -7.4356794 -0.88490343 -3.9600844 -2.2413642 -0.9514357 -3.3383152 -2.5983005 7.068093 -7.695778 1.8445098 3.8689277 4.2001185 -0.6176313 1.400703 4.583943 3.921241 -8.043922 1.9453723 -2.1814077 -6.5029864 -16.582422 13.344232 8.650298 9.231365 -4.512208 -5.8171115 -1.9569461 3.4131382 2.3036551 -4.4721713 1.6515167 -4.9808803 11.349017 -4.4206686 -2.9666004 -5.187472 -0.30608186 3.9310102 -1.1349459 -0.7776295 8.194385 1.7592164 -4.6522417 -4.1037645 4.9434137 -9.366122 -13.216306 -2.164034 6.9947505 2.9817572 -2.3969605 -6.34364 2.3935657 1.2163786 -5.158839 -1.1517907 -3.1712654 -3.875532 11.463052 -8.103508 0.74212104 4.3083177 6.906936 10.001744 6.2134585 1.214602 -5.1168 -4.6564837 9.181578 -16.11203 14.1316805 8.063909 -7.942446 6.902975 3.6353793 3.2832773 -15.432514 6.868754 18.555346 7.8339105 -0.3120096 -3.3240952 12.26457 15.45284 -6.969794 -2.1071649 -3.3394692 5.709826 17.405167 -13.969406 -5.1160617 5.2337375 -12.171038 2.365954 8.464025 -2.1431782 -20.100834 5.599205 0.4164106 2.6570158 12.68208 5.6660585 8.017793 -11.431356 -13.180436 3.167758 -3.7838326 -5.032125 6.1345024 -3.9240146 20.557909 11.112946 -10.68901 -4.5587573 2.4007478 8.350426 8.046984 1.6445878 -2.0616057 -3.0547183 9.530459 9.659729 -5.3317385 1.8154094 0.951213 -0.7001215 -15.000287 -3.3738184 2.706266 -3.8949628 -8.3446455 1.3372598 0.2658934 0.105870515 7.084383 4.6974835 3.8510017 1.4965148 -4.08317 0.35682428 8.247342 -2.5989506 0.63760775 2.4043732 1.501235 -8.319358 4.145483 9.991496 0.6643973 -0.86664796 0.53861976 -2.4521608 6.8390136 5.8866644 -0.21205561 5.6094923 -1.8937081 -3.8829823 2.4966776 5.031719 -0.98319066 2.809346 3.128821 -3.9801445 1.7713424 -5.632352 -7.4749384 3.50356 -8.533209 -3.5660014 1.3688495 0.67283547 3.3523867 -2.0055206 8.005127 11.952585 2.147463 -3.3195243 -3.03924 2.1745307 1.2008607 -1.524635 -6.7895126 -7.254298 -1.9655467 -4.065029 -5.8307877 -0.33463812 2.615947 -2.7691176 3.210954 -2.35817 -4.901934 -1.5284612 3.9307828 8.543048 -1.0567608 2.9671772 -0.2678277 2.9488235 2.6319919 -10.002868 -0.57611585 -2.5279393 -3.550042 -9.029566 -5.0048704 1.2735201 -7.4430423 1.6121882 2.5686326 3.80591 4.702579 2.8732564 2.0814703 -4.5806017 1.998634 13.260038 12.432179 0.49924576 2.770402 3.7067928 4.578892 0.55783385 -14.035078 -5.1317816 -4.8960137 6.3618703 8.635324 -8.596093 1.6286157 -3.1974714 11.014255 3.4828055 4.311276 -0.6063745 14.076409 -1.5943677 2.0014353 -13.327843 3.7500427 -3.7881653 5.05428 7.113685	Alvaradoin H is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a member of anthracenes, a C-glycosyl compound, an acetate ester and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
461128	-1.3288264 2.5117033 -2.5048475 -0.60139936 -2.6750414 -6.3626018 -5.574583 2.2096424 2.5613933 4.752696 5.015457 -7.6264634 -2.7361543 13.889587 7.1184597 -2.539116 10.217058 -0.57706755 -16.067154 2.3987641 -5.4608903 -12.338416 -1.8774049 -1.9894577 -1.6469631 2.124745 -1.5523298 11.644155 -1.2373672 -6.3603764 1.5341733 -3.885327 3.149811 5.6711583 7.425774 1.7242513 -0.17419079 4.8756285 -1.3106004 -3.285682 -1.6742715 1.7884147 2.6565328 -10.662354 0.9850555 -4.943602 4.76653 -2.7210376 3.3316998 8.403493 6.3010783 -2.7665498 8.221906 4.0087757 1.969639 4.514008 -6.1072965 -2.0225835 -3.3841696 -1.9276383 3.3655863 -5.130986 -2.7157996 5.541232 0.33393714 -2.2110617 4.4319468 6.6476727 2.216078 -0.100654215 -1.9941435 -2.8269677 -7.03457 0.069099694 1.0444872 -4.7676873 -5.0205536 11.807754 6.9481697 6.407631 -1.6761618 -1.9678645 0.6293065 2.4310453 2.6540117 -3.0818527 1.2523446 -4.9156084 9.9317465 -4.0000353 0.35252923 -1.4418032 0.33091122 -2.6823092 0.73972327 3.3851087 2.1334724 5.0446196 -1.0359015 -3.1692474 0.9671259 -9.1694975 -7.1895113 0.0752583 5.5949807 5.034467 1.8267748 -5.019737 1.6597816 1.7373781 -6.624482 1.6529083 -2.8742595 -1.9849231 8.698803 -4.3882284 0.88297355 -2.1395435 6.7815495 8.406556 6.4720135 1.0726857 -3.6611671 -2.4354634 8.355512 -12.343741 10.4043665 4.332474 -6.207712 8.158695 4.176826 1.8677635 -9.79692 5.7959256 14.240527 5.914553 0.03160146 0.12553044 5.9903255 12.237661 -4.659759 -1.9752204 -2.7991898 4.8618293 8.897093 -6.493358 -3.140082 3.3759031 -9.657984 -1.5968592 3.2615488 -3.0437205 -15.4303255 4.1226053 -3.5980291 -1.0171471 7.5077605 3.2327104 4.8508687 -7.6940994 -5.3654766 3.0048573 -0.70944875 -6.2059693 6.2969418 -0.25763112 11.416886 7.9708257 -8.174859 -3.8533547 2.7802172 10.818462 4.079678 0.09833069 -1.9696108 -2.9778497 3.2064004 3.7698662 -2.4505675 1.2850718 0.8840143 0.2783145 -8.936187 -4.545668 3.4285269 -2.6210139 -8.310819 5.2774563 3.451224 2.388787 3.648357 2.5633435 -0.5851417 1.8809693 -0.23032448 -2.6811943 4.2040844 -1.6482668 -0.16482261 1.2003922 0.9424131 -5.7930174 1.887091 7.1253786 -2.0010176 0.9480537 -0.06811593 -3.6832461 3.5506096 1.6330404 -3.6015463 4.8082604 0.25014913 -5.700837 1.0015967 1.9811468 -0.11837534 3.5001144 -0.9863206 -3.436595 2.063489 -8.23852 -4.744635 -0.046176404 -4.975574 -3.6483855 2.398475 -2.4839437 4.7114754 -2.6212144 6.176573 7.56459 4.9838324 -3.3962743 -2.0188916 -0.9273208 2.3921585 -0.026611578 -3.4795716 -7.0139384 -1.0757312 -5.240543 -7.1578813 0.902961 1.4633737 -0.5175548 4.4739523 0.5184958 -4.2777314 -3.5138307 3.5901513 5.7755184 1.8533494 2.979135 -0.7501304 1.2336835 6.096239 -5.6180797 -0.44849378 -5.8320775 -2.88482 -2.8799584 -5.6746163 2.9791498 -6.110532 0.37468052 0.56123215 -1.5665752 3.8494558 3.4629815 5.2947593 -6.395211 -0.80132425 8.493519 9.008105 0.16300833 3.0455828 5.712543 2.0040069 -1.0783325 -12.192859 -3.9547517 -4.623813 8.909262 6.115643 -4.767591 -3.213846 -0.673867 10.645287 4.2352386 1.9562851 -0.75445837 11.602995 -3.0135868 -0.2732815 -8.288977 2.876089 -2.8578951 1.2617079 5.874267	(-)-calanolide B is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10S,11R,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is a delta-lactone, a cyclic ether, a secondary alcohol and an organic heterotetracyclic compound.
71581104	8.910521 25.909739 5.9226913 -11.008361 6.0217705 -28.564377 -7.3282824 16.73621 -2.7035003 19.36081 25.337534 -19.190718 3.466423 8.6907425 7.0087967 -10.73332 12.0891075 5.4732666 -42.21237 15.625543 -19.329893 -19.299753 -17.872284 -25.07433 -19.881628 12.395571 6.0779543 27.835293 -11.597912 -19.056648 -0.23385015 -5.365234 0.64236665 19.050951 29.96312 14.660758 3.30184 28.358742 -0.014807962 8.978996 -10.449015 -8.1634 -6.760103 -9.238438 -26.901476 2.8476057 6.835876 1.8179475 -5.044287 13.9694805 27.405819 5.0061955 18.823486 16.672392 20.522043 -10.865778 1.1545873 -0.2771666 -6.91408 -16.678978 4.4563594 -21.026098 10.166403 27.726204 -2.0057955 0.13908353 6.7982645 1.5451937 10.161234 -4.519271 4.61337 5.4312973 -24.535233 11.533453 -1.4362035 6.0984035 -20.884075 16.945827 9.80422 8.619008 -12.349192 -9.105879 1.6888081 19.253433 4.205912 -3.367093 10.774007 6.3358145 25.785425 -18.612663 -2.301197 2.019586 15.833925 1.6122373 -8.145734 -2.1272726 14.188758 -2.5577557 8.211046 7.323383 14.008723 10.505322 -16.981249 -3.1643636 -8.984725 2.9772115 1.2086617 0.34606588 12.3674 29.063784 -21.8205 -2.0575676 -22.750307 -6.714609 12.563799 -0.6715048 -9.502263 9.279111 18.789534 22.318268 30.224874 -0.54324186 -21.991688 -0.3470239 19.403658 -38.972157 36.686943 27.08626 -8.37652 30.63156 22.64914 -6.9922905 -21.899027 22.403267 34.591663 -3.799814 11.117626 0.58890927 37.762623 20.602333 -4.487612 -4.9156866 7.0272903 20.835812 34.994534 -37.00828 -10.868224 35.20792 -31.165327 3.35424 15.669148 -1.1620905 -32.02416 6.109888 -10.819265 8.244683 20.2286 28.368166 37.54834 -15.361621 -24.542904 6.4585114 -23.696507 -14.700403 17.418356 -9.783647 31.737335 21.699022 -19.125437 3.6196933 7.3992105 18.338488 12.268674 -3.002984 1.1912103 -3.880166 35.775166 11.935122 -9.894255 -9.647132 2.4638927 -0.3083011 -11.045098 -1.8671529 23.028772 4.675739 -5.8831925 -6.001502 6.631064 5.04413 17.240053 21.78141 4.272676 -6.6899815 -2.8310876 12.692955 8.406796 1.3085222 3.0910234 0.34326634 -9.943617 -9.059334 14.79903 15.268224 6.2574053 -2.5319695 3.037849 -7.503096 13.810657 10.967384 0.255549 6.754778 7.805149 -6.315235 4.9453664 8.575718 -5.6794386 1.3097852 18.697075 -5.774362 -7.5745873 2.1615753 -14.310658 12.043649 -32.138966 -4.4173155 -13.547188 0.3829302 -3.377456 3.1751084 4.6286955 13.813764 -9.031195 -10.563093 1.3039876 2.3614664 27.61033 -6.468751 -11.539705 -10.199974 3.7734222 -1.1117202 0.034757294 -6.9095798 11.614239 2.1507452 -0.19861194 -8.798403 -7.892451 10.751779 22.709036 9.200185 3.6754234 2.3127875 1.1707715 2.9032629 13.64079 -23.597696 -13.730064 -8.699244 0.886156 -14.885404 -7.92049 -6.551174 9.246351 -2.098204 14.474237 -1.8831227 16.592957 -9.409243 -5.5412574 3.7506049 13.115669 0.5550697 19.232029 18.346601 -5.482703 -12.166383 7.340433 -2.578328 -5.3592753 -0.38726157 -11.258633 1.6487634 18.727463 -2.1786458 2.257522 -11.358568 15.630972 1.5728021 18.979094 -2.827781 19.134047 -6.3843684 7.197359 -18.727766 1.9268643 9.142902 7.51046 9.682139	(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA(4-).
146170869	8.264891 7.018531 0.63957787 -1.7077113 -1.2034097 -4.6929064 -2.5023494 5.5187235 3.3802292 7.4218965 9.930573 -6.475662 -2.1435227 9.743517 2.999696 -3.4232137 7.590907 -0.8120632 -8.297529 4.3502884 -6.229547 -10.238967 -8.913328 -0.47993556 -8.612329 3.6982563 -1.0564477 11.0599985 -3.252374 -7.0690885 -0.7577226 0.49686414 -1.2245806 5.6147094 10.38247 1.0515168 0.7104794 5.1727457 -4.6042385 -0.63067067 -6.7276254 3.8240206 8.220752 -5.6956854 -4.4620852 0.9679322 3.8474097 -2.2014375 -1.8359729 0.25611258 9.645704 -6.554292 5.863315 2.0056477 5.8613677 2.7940488 -0.9530478 2.0806112 -5.307199 -2.0987942 7.645993 -5.541896 -1.6948713 9.679094 -1.0179952 -1.7123265 2.4138517 2.778327 3.8825846 -3.720872 -2.1161637 2.5850751 -8.982935 -0.6231924 2.846318 -1.8286638 -4.1069283 6.6905413 2.8955464 2.9659483 -2.0829303 -3.7167554 -1.1075559 2.8867974 0.05047773 -1.859424 6.5379343 -1.3228217 9.62995 -2.9644163 0.23189327 0.2946774 -0.11502214 0.48950815 -3.8730693 4.9688435 6.0015564 1.4869646 -0.32561755 -0.97772574 4.1628537 -4.903506 -5.8392987 0.48236343 -0.35293067 1.6411692 -2.4470105 -8.469195 1.9572614 8.512876 -8.572608 2.321381 -0.70119995 -0.60485184 8.990857 -1.1067446 -0.18280053 -5.6742234 6.223642 5.9157386 7.2053485 1.7502027 -8.700467 -0.02145788 6.6605315 -12.025334 10.249575 4.0923557 -0.0061750226 9.167927 2.8432508 1.4295653 -8.930363 3.7602892 9.017968 3.9182122 7.5543 2.5343828 9.510227 7.551876 -2.1732655 -0.89301 -1.806246 5.1626983 5.991748 -8.532175 -2.3597891 9.599783 -5.9087167 1.1213449 -0.88546485 0.5125961 -10.237762 -1.1000844 3.6295772 0.81555253 5.479492 8.4119625 7.218093 -3.9433026 -3.665737 3.8084183 -8.377499 -3.418298 -4.071824 -2.3222165 7.133693 2.7933946 -8.68979 -2.785471 4.301592 7.9497085 1.684784 -0.9970068 -3.7708986 -4.129984 2.8562262 6.4225354 4.7405243 0.42873216 -3.7422109 4.4920406 -5.4408684 -2.3336885 2.557239 -1.4116445 -2.392897 0.64316547 1.4542395 0.8505077 5.2238126 8.00568 3.0804057 -3.0715091 -1.360394 0.1531363 4.8773923 -3.4029944 -3.0978122 1.9496794 -3.393306 -1.9668523 6.3122025 10.232571 3.0486853 4.2359853 2.8178256 0.21431024 5.245303 8.139528 -0.3194394 -1.360159 -5.2463894 -3.8364139 -0.9155609 0.14027879 0.7131635 0.26589537 5.8060727 1.9701415 1.3897746 -4.471335 -4.687927 0.14377546 -1.7291486 -9.528368 -1.7470703 -0.5257725 0.44374025 2.6946678 -2.2392137 4.14411 2.6382396 -4.428406 1.6862093 0.8932793 6.9842796 -4.2912693 -1.0412987 -7.80756 -1.0370741 1.0261419 -2.8980393 -1.7813436 -0.462625 -1.3227537 -0.011999682 4.5172043 -0.45524168 -3.5753307 1.52174 2.332302 0.27569497 -0.5699569 0.82348573 7.969813 2.9918516 -6.681246 0.8326138 -2.1397893 -4.8516154 1.5279919 -3.8081737 -2.2110832 -0.2833464 -3.895064 1.1256356 -0.88910943 3.2064948 -2.5014174 0.6857084 1.8780034 2.6586409 2.4102325 6.743406 0.26136023 0.20189598 -3.7932055 -0.5777173 -1.469576 -2.8984861 -5.3925834 -5.49385 -0.7846569 1.9089572 -6.6749315 -4.961715 -2.0686462 5.245118 1.9201528 5.714998 0.5324928 7.651446 1.367485 -1.3556085 -8.635544 -2.473903 1.7378315 1.4946532 7.4627056	Drimenol diphosphate(3-) is trianion of drimenol diphosphate; major species at pH 7.3. It is a member of octahydronaphthalenes, a sesquiterpenoid and an organophosphate oxoanion. It derives from a drimenol.
8914	1.0686278 1.6133372 1.527633 -2.864499 1.2043955 -1.0612353 -1.2944703 2.0011902 -2.8554583 2.0441582 2.600921 -4.0895576 -0.018468112 -0.8376417 -0.74837464 -1.8957322 -0.6513217 1.6078105 -3.7083242 -0.28237194 -2.530237 -1.7183989 0.11252719 -5.4880304 -0.7527681 2.943879 -0.019943334 3.2631397 -2.3655453 -2.568288 0.74127567 -2.1158686 -0.71998215 2.3737261 3.1364539 2.2784154 -2.5123744 6.0171056 -1.0860862 2.7627823 -1.3270096 -4.0479336 0.1384362 -0.8002736 -3.7697818 0.38406557 -0.76112425 1.5709864 0.64556986 3.2980726 2.167165 1.4132462 2.220546 2.0799556 1.1302209 -3.0371308 1.1769078 -0.80536896 0.2047776 -1.6302075 -1.245816 -4.4449034 0.9999967 5.297557 2.988069 -0.041318603 -0.66233474 -1.114362 0.72273904 -0.99484974 -0.42490768 -1.4514198 -1.7897502 2.30131 -0.7451049 -0.068888515 0.25433213 3.3039312 0.2302862 -0.35411194 -2.3982303 -0.6184144 0.073499784 2.7631302 0.88377 0.24543552 1.6975574 0.9129645 5.3388066 -2.4537125 1.11098 2.7958853 2.2316127 -1.0044134 0.593047 -0.35473147 0.47382912 0.37229154 2.5668163 3.2142372 2.0589614 2.1877358 -2.2741702 0.23623484 -3.507812 2.7151735 1.3317729 1.6083503 1.4272693 3.6956742 -2.2788622 2.3316395 -3.0477667 -1.526056 0.9084158 -0.81059134 -0.60573256 1.9113154 2.3203635 4.0886126 4.891862 2.0799155 -3.340335 -0.16884895 1.1553636 -5.4667892 2.888309 3.8225055 0.49094668 2.5772274 4.672102 -2.9918077 -2.2266297 2.136303 2.9670525 -0.35018235 2.2746272 1.3105899 5.964522 0.33056164 -3.68674 0.99099326 0.019549698 1.8096232 4.6192565 -5.756243 -2.7660532 4.7444324 -3.3340871 1.5267322 1.623455 -0.08583607 -2.7734458 1.5375173 -2.464256 1.6647987 2.7652342 4.334021 6.3772554 -0.23096529 -4.167024 0.49553666 -2.901973 -3.1551528 3.4341273 0.7861447 2.8946395 3.842887 -1.9942421 3.3067753 2.2639935 4.193402 -0.4694306 0.45449525 -1.4673634 -0.13395478 5.557408 2.6412957 -5.1552367 -5.593583 -0.15876283 0.4737976 -2.078238 0.71922785 2.9517767 1.52811 -0.16472706 0.25789934 1.9418396 3.1726434 0.74525607 5.3516884 -1.4982172 0.8077108 -0.04454246 1.0884949 0.36862823 2.7388723 2.1655638 1.0116186 -2.3431573 -0.74831957 1.6477695 2.367943 0.66755295 -2.9961739 -0.028828003 -0.10185246 -0.36357677 0.64727074 -1.921745 -0.3849905 2.1652412 -4.08219 -0.06009671 -0.48717207 -3.121621 -0.54843706 3.2684581 -2.0574126 -1.81029 2.1818082 -2.137647 2.5320208 -7.259267 0.5950451 -2.2597125 0.1805906 -2.2368927 2.2300396 -0.07171811 0.5012857 -1.9959909 -1.5891597 -0.06906912 0.2144162 4.514598 0.4211031 -1.8832043 0.7318735 -0.5347533 -1.6041365 1.7106671 -0.81461406 1.9010204 1.7718203 1.5599413 -1.0610014 -1.853583 2.8426332 2.6121624 -0.53862095 -0.41581696 0.9188365 1.2985241 -1.8389199 2.287151 -3.1997464 -3.4535017 -2.0330122 0.41836798 -2.3994114 -0.8613033 -1.8832127 2.7841034 0.105795756 1.0545692 -2.9657285 3.5674956 -0.8074558 -1.8895935 -2.0114822 0.5748315 0.8054415 0.80574656 4.578219 -1.4413773 -1.8443851 3.3451433 -1.6775378 -2.3115106 -0.76914877 -1.2801951 -1.1773715 4.1707225 1.025077 0.77345604 -0.5165443 2.8987494 2.8841825 3.145922 1.2819476 2.8821452 -0.28056613 1.6614208 -3.9291542 1.98481 -0.07458998 1.7683067 2.6041448	Nonan-1-ol is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of nine carbon atoms. It has been isolated as a component of volatile oils from plants like Hordeum vulgare. It has a role as a plant metabolite and a volatile oil component. It derives from a hydride of a nonane.
11966172	7.425454 21.786428 5.068492 -8.98636 7.6801867 -26.023075 -4.472509 16.885412 2.7889636 14.54222 18.474432 -16.77496 0.9242333 7.7397885 5.6108475 -9.595816 7.66343 1.836724 -36.626766 14.160172 -20.581865 -18.301004 -18.097399 -21.64203 -17.554148 9.767051 4.88114 21.698143 -9.790915 -15.990378 0.44097123 -1.3785644 3.1652782 18.018698 23.0387 10.26116 2.4163735 23.629364 -0.01568178 5.5553193 -12.200944 -3.0880144 -5.7701 -8.832138 -22.272766 0.34213457 5.9541287 1.1700945 -2.4111018 11.834041 22.731049 1.2239488 13.849562 13.159861 19.166033 -8.403367 2.531324 -0.84577906 -7.3356495 -14.622255 3.4757802 -15.701982 11.443163 22.005688 -2.3111947 -0.31619033 4.986472 1.3043153 7.113487 1.6962581 1.042227 6.034061 -22.948084 11.497692 -1.55226 3.559148 -18.660692 12.353415 6.644834 7.0356116 -11.198135 -9.369424 -0.2697758 12.891684 2.6395338 -2.818424 12.263601 6.653119 21.053272 -13.565835 -3.0394254 0.9879296 10.410566 2.9743207 -5.970548 -1.8637244 14.674984 -2.9947078 8.161412 6.5504103 12.481925 10.764966 -13.758086 -1.6565208 -4.1999674 0.7757695 2.8345435 0.46536452 8.9307995 25.105711 -19.42464 -1.5887403 -15.806636 -4.5873356 14.142933 -3.430887 -4.8304834 4.753873 15.985576 17.730968 22.37067 0.054721296 -26.000673 -0.61272234 13.408045 -28.344503 31.18541 19.267233 -4.296877 23.560003 17.306087 -2.8845055 -19.698204 21.139984 29.545975 -1.2022634 10.19512 1.1944648 31.93911 17.047756 -3.7631526 -4.454113 5.0403724 18.050383 31.016893 -29.265432 -9.750754 30.643232 -27.190172 3.993751 16.602621 -0.020712003 -25.983658 5.6846323 -9.842317 6.9916687 20.708353 24.61212 30.003223 -12.89796 -18.050703 2.6056292 -24.024591 -12.451451 12.579467 -10.074799 31.813469 16.458965 -17.211212 0.5717615 8.159125 15.917989 11.249276 -5.4040585 0.13721304 -6.201886 29.637724 10.647767 -7.1948915 -8.571995 1.8257871 -2.2032878 -8.701436 -1.408678 18.570822 3.676009 -2.9494948 -4.722012 4.3606024 1.7573298 15.947162 16.427322 2.705929 -5.2271614 -4.0168552 9.291549 4.138892 -1.459357 0.24186692 -0.7674724 -9.8516 -10.275871 13.560102 16.684416 3.0974782 -0.43944955 2.8800344 -4.3723183 11.966289 12.362063 1.8656753 4.8515496 3.7056675 -0.92652196 2.1140795 11.056432 -8.098593 7.0060477 15.583494 -3.1324928 -5.279707 -5.187162 -10.764109 10.419332 -23.689333 -8.09214 -8.499061 1.2623302 -0.656954 1.3809533 -0.23959033 13.359779 -8.8439665 -7.133471 -1.0851061 1.7474746 21.874008 -4.4162483 -5.968469 -5.343222 4.8099756 -1.3883885 0.11230287 -6.152876 12.57411 0.31100225 2.167732 -9.957005 -5.6607776 3.1372318 16.55764 7.2846966 4.656608 1.9755207 -1.7512975 6.3352237 7.526878 -23.615383 -8.531587 -5.0559216 -2.6482012 -11.462314 -5.9554634 -4.474545 8.25127 -3.5059953 10.3865185 -0.09461538 12.107526 -7.645752 -2.4394188 3.3525298 13.051221 -1.3720405 20.472496 11.092107 -5.0913525 -13.770929 3.7344046 0.12956846 -1.2630998 -5.6800265 -9.6202965 0.11266894 15.288486 -7.286796 0.93202066 -7.1624126 11.656365 -1.833729 16.780424 -3.2981179 16.662033 -5.640565 4.091109 -19.310911 0.1612668 8.314363 7.9242973 9.093547	Trans-tetradec-2-enoyl-CoA is a tetradecenoyl-CoA and an 11,12-saturated fatty acyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a trans-2-tetradecenoic acid. It is a conjugate acid of a trans-tetradec-2-enoyl-CoA(4-).
11389596	0.115329705 2.5737536 -0.058000118 -2.2685046 1.575835 -1.1232145 -2.7990143 1.5495504 -1.7402596 1.6640934 0.08599119 -1.488075 0.7146338 3.0865164 0.7883503 -1.6450413 -0.12705988 0.9965372 -2.0759976 1.3403192 -1.9162772 -1.0358601 -1.1416363 -2.674488 -1.3850782 1.3402879 -0.25447762 1.9956937 -1.4982905 -1.8881608 0.0670926 0.58644795 0.856605 1.358349 1.0455623 0.9504084 0.6472763 1.3934534 -0.9388234 -0.23037067 -1.6072192 -0.924219 1.1734028 0.53151035 -2.0215502 0.5553848 2.8844123 -1.5340456 0.15705316 -0.357639 0.55922645 0.47665864 2.181808 0.40396324 -1.109109 0.024235046 0.43103433 -1.4309523 -1.2428547 -1.7737392 -0.8508404 -2.2307088 1.649248 2.4644377 -0.46339458 0.37722927 -0.9460325 -0.573543 -0.31244105 -0.43150896 -0.29431573 2.1350951 -1.7697096 -1.1182675 -1.728867 -0.35289022 -2.6604328 1.8867265 1.9004861 1.6752305 0.70504487 -0.64484805 1.1614429 0.30175 -0.40645152 1.3894508 2.0063946 0.85619384 3.7125027 -0.6048296 -3.0611959 -1.2236643 -0.16045327 -0.15642604 -0.34297466 0.10108967 -0.15556091 1.0040065 -0.90031993 0.3974079 0.55321884 -1.4954476 -1.5471354 -1.7250096 0.2514893 0.10108888 0.46450493 -0.2353403 0.3948868 1.2827661 -1.0362296 -1.5077688 -2.7492409 -2.1035554 1.3246839 -1.4185052 1.8729105 1.2515291 0.050377935 3.2137628 2.7033346 -1.2461716 -2.8162127 0.75378066 2.4366217 -3.2847598 3.6921802 1.5026141 1.1687307 1.1260282 2.0702431 -0.036069304 -2.9462345 1.1900423 4.0386033 0.58149743 -0.12910086 -1.6059645 2.9246752 2.0885158 -2.2013493 1.5156327 0.89626473 1.1206332 2.9459376 -4.1967754 -1.1380664 2.2399366 -4.699265 1.8092953 3.354444 -0.8217123 -2.892688 0.33174536 -1.3471605 -0.48017412 1.865008 1.5718309 2.6694677 -3.3375638 -0.40457925 0.6589783 -3.1308687 -1.9037168 0.972363 -2.0799403 3.8644755 0.9729921 0.5501877 0.34264857 -0.22685659 -0.3959891 3.1997335 -0.259597 0.14118606 -1.8173544 2.4156334 0.71822125 -1.9257373 -1.4316951 1.6744512 -0.74711835 -1.7009321 -1.6980109 3.1290457 -0.3168997 -1.0697768 1.2727857 -0.72535324 -0.4982478 6.0367823 1.2575737 -0.092129074 -0.14236923 -0.91274875 -1.1016108 -0.18760285 -0.20826608 0.027672375 -0.9775424 1.2092483 -3.2525327 1.5980843 1.6730887 -0.4604175 1.1076199 -0.05068916 -0.14913002 2.6137383 1.5325963 1.251214 2.229395 1.8742621 1.3095744 0.82563454 1.0217553 -1.2340345 1.5483092 0.21418378 -1.3166372 0.96363527 -2.884575 -2.2691836 -0.416224 -3.1422858 -0.27639177 1.2527996 -0.8631166 0.18724889 -2.1060205 -0.53265655 1.3030237 0.61506104 -1.2995703 0.15825325 0.8544811 0.036653265 0.74967533 1.0058746 1.0038345 0.89804673 -2.6848269 -1.3900692 -0.5321388 1.8572736 0.3767571 2.0317087 0.40165174 -0.9310092 0.84585387 1.7040663 1.6218492 1.116387 -0.26302266 -0.9366717 -0.25159055 2.168867 -1.9334849 -0.9188876 -2.5752497 -0.64644444 -1.28502 -1.858179 1.5191777 0.178761 -0.5314017 0.16792293 0.4444781 1.269177 1.628153 -0.93561304 1.0082235 1.7185024 1.7682492 3.7683482 -1.0436021 0.87716067 0.32041115 -1.3999635 -0.1089337 -0.655239 -1.5073806 -0.9584867 0.9364228 2.2932606 -1.7079405 1.4344283 -0.52892995 0.35201573 -0.31335938 1.8857044 0.9426547 1.37476 -0.6705928 0.55373096 -2.7275407 0.019601867 1.3025826 1.0124018 0.7311075	5-(2-hydroxyethyl)-1,3-thiazole is a 1,3-thiazole in which the only substituent is a 2-hydroxyethyl group at position 5. It is a member of 1,3-thiazoles and a primary alcohol. It derives from a hydride of a thiazole.
86289125	9.215823 21.113674 7.329062 -13.239225 1.3749428 -23.12279 -7.307187 10.421397 -6.4143414 12.622019 20.760233 -16.115795 0.45448858 2.233214 1.013251 -9.163231 5.906036 9.796078 -32.38878 7.4492455 -13.1929245 -12.950431 -4.693342 -23.432644 -15.205758 13.99287 2.5067806 22.851326 -11.5872135 -14.458926 0.43616483 -11.193732 -4.6137495 14.412224 30.068296 12.558371 -5.5710607 28.948708 -2.3262496 12.485391 -9.481766 -16.132734 -5.823708 -8.800036 -22.380817 4.1854777 -1.0677439 7.5750966 -6.239922 17.109175 24.978724 7.280109 19.431614 11.718892 18.62218 -14.85838 -1.3172625 1.5117583 -6.114712 -9.422495 2.5838242 -25.048162 1.6827384 28.77819 7.3070164 3.6232626 4.3413153 -0.61360836 11.227392 -14.361113 3.4642434 0.23257774 -17.020798 11.324924 -3.592689 2.2684014 -15.743476 19.63079 6.3794103 6.160815 -14.369064 -7.5737653 -0.46015632 15.943616 4.7407985 -0.99773705 11.488868 8.182539 27.986357 -16.154076 4.3487496 8.470183 13.963687 -3.7883716 -5.2863564 -2.5396018 12.569433 -0.3005576 12.066146 9.906848 16.940619 8.655976 -17.51476 -3.176801 -15.991466 9.022105 2.5547836 0.061733037 10.8846445 20.851255 -15.566447 7.2803464 -17.524006 -4.952301 9.772652 0.90206295 -11.539353 10.260823 19.843113 19.815866 32.880955 3.8193493 -15.647523 -1.5866308 15.917111 -43.573223 26.203476 30.864021 -6.477495 23.948357 22.564812 -11.656153 -14.936211 15.371801 28.025953 -3.54516 14.761586 1.2554296 32.72823 11.403963 -11.861409 0.6888128 2.351419 10.640461 32.448856 -34.44682 -9.9239 31.684917 -22.825005 2.1496556 10.658366 2.536633 -23.875893 2.9361954 -7.442871 10.018807 18.143023 26.645939 39.266052 -7.167763 -29.30038 10.393448 -15.00738 -13.208702 19.665443 -2.1712625 23.54572 22.164133 -18.983484 13.329445 13.420059 24.416645 1.5321643 2.5120487 -4.29652 0.21578538 33.073833 13.626798 -16.085316 -18.758333 -3.7173438 6.2012525 -14.398517 0.2965266 13.778489 4.332604 -1.6380439 -3.568272 11.447425 14.261513 6.818209 30.790924 1.2340567 -0.004823398 -0.6900377 7.7847824 9.667891 11.998265 6.580062 4.6490846 -12.354495 -1.9329251 10.949239 12.385996 10.390759 -9.004301 1.3321455 -1.2116917 6.49856 8.065519 -8.673816 -0.88942647 7.4916677 -18.232098 -1.4445946 -1.3960546 -7.0129704 -6.2636657 23.482677 -9.09225 -10.530912 11.860264 -12.93824 13.77398 -36.322613 -0.68863606 -16.157349 -0.99368215 -9.509111 12.093912 6.4780936 8.531377 -6.8320866 -10.322694 3.2707374 1.1914386 31.58444 -5.3479176 -16.658762 -6.550456 -3.2117357 -3.9744048 5.1498528 -7.846595 11.0632105 7.964658 0.29143724 -3.9414093 -6.118046 17.572027 15.627225 0.233162 -4.3615165 4.582915 9.752084 -1.8835359 13.615769 -20.388336 -16.993961 -6.259184 4.092741 -11.826034 -0.47220483 -10.132828 13.96081 -1.3055851 7.153615 -9.210472 19.606396 -8.25808 -10.177139 -2.577731 5.487894 1.26082 9.806671 32.841263 -5.8723297 -13.712537 18.716091 -4.1485896 -5.8725314 -1.4122427 -10.995034 -2.1190245 21.57179 6.688079 3.1877859 -13.185944 15.167053 12.201481 16.7965 2.265246 20.015379 -3.730566 11.6671295 -15.7777 4.207655 0.46878153 9.869804 10.807396	1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-) is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate.
5481173	-0.11393309 5.4181147 -7.4662814 -3.2609122 -2.137456 -9.480824 -6.5134063 2.2207437 -4.2214265 8.40934 3.0778503 -6.7084427 2.0159814 6.193834 0.19150613 -5.9940414 5.5160027 -0.47876772 -10.02422 7.52747 -3.4352121 -6.005446 -7.4397173 -9.01363 -4.6751723 0.15553938 0.7356384 7.4909725 -5.8054566 -10.992398 -2.6485445 -0.89718187 4.106719 10.313069 3.9295971 6.873479 0.15601337 0.88640535 -0.44293547 4.9014482 -5.254637 6.1861043 2.5683289 3.6633308 -7.2085733 -1.5263809 11.8169985 -9.039435 -4.968457 -4.0159354 11.987526 0.59579575 8.0151825 5.5683413 4.062986 2.9525728 -2.2133527 -4.091501 -4.1695685 -3.7245283 6.1084604 -9.124003 0.98980904 8.43633 -7.7841954 5.632833 1.2708172 2.1600013 -4.753218 5.54248 2.8283458 8.731525 -15.375361 -5.878102 -6.551626 -4.038349 -16.152151 2.4595628 7.9526205 10.270122 -1.2394797 -7.7772784 0.4606409 7.2489114 -1.7166811 0.87951326 4.733115 5.3846316 13.480452 -2.842532 -11.36071 -5.966473 0.1519584 10.256757 -6.4587517 4.84065 5.134572 -2.088327 -4.7329617 1.8971002 5.7462645 -8.447309 -9.050675 -3.5597095 3.7509484 -3.7217276 -1.801586 -3.7286358 -0.80308294 11.424395 -1.6947479 -4.2188296 -16.103174 -6.153214 5.8222084 -1.6641421 8.022931 1.9565346 1.761619 8.912961 5.587572 -10.49099 -4.761265 -0.40990472 9.348678 -11.365519 18.8451 7.5068636 2.3075526 9.820163 8.62952 1.9113266 -14.26975 10.259728 14.46013 -0.4580711 0.37070024 -2.3538282 9.70114 6.5206385 -6.057883 -0.5065864 1.5752374 4.726983 17.382767 -10.026201 -4.847749 11.470536 -10.017073 1.517575 8.850272 -5.9392543 -12.814457 2.2600536 0.4901249 -2.6743028 7.4932055 3.624931 7.952663 -11.675673 -6.8800845 0.2716515 -15.672893 -1.2355647 1.4205674 -9.603574 22.688337 8.963511 -3.8057823 -4.529817 0.90868205 -1.6445339 14.820713 2.9882128 2.9823833 -5.5641117 11.286031 10.668155 -4.679975 0.34150252 7.7784047 -0.9995314 -4.0497417 -7.884662 4.351283 -5.025555 -8.551693 5.3579717 -0.24377362 -1.6522342 20.035864 -0.8608738 4.6948414 -2.7535048 -5.6708865 -0.5903659 2.9381993 -0.7305721 0.72290623 -2.8008523 -2.530091 -14.8325 3.7070782 8.220807 -0.6221908 1.7003351 5.175474 -6.161343 9.840432 2.3358233 6.132157 5.057265 6.3881297 9.105292 7.227604 9.8217125 -6.680797 3.2649016 1.940295 -1.5953212 7.173958 -9.512368 -6.964017 -3.1803737 -15.774243 -3.5221953 5.4406166 -3.666755 -4.051003 -2.1675391 4.547901 7.6788273 -1.0428656 -3.3174305 -0.85157424 2.3220897 -2.0446599 -3.514705 0.15477192 -1.4091783 4.204606 -9.262871 -3.9597483 -2.9972112 -0.091253325 -3.4387918 7.5775537 -0.34113044 -3.908336 1.7895494 7.8522716 12.796057 2.4759688 0.38971627 -5.2991805 5.4699693 5.597829 -5.294147 2.4277294 -8.823737 -1.993579 -6.1817784 -11.698999 -2.3452458 -4.0119123 -2.8143046 -0.9743234 10.515442 5.0775814 4.3922176 -1.4303669 1.5179175 8.932301 12.3174515 8.298918 -7.7442794 1.2233294 2.7424943 -7.1232057 -1.8374503 -7.7566957 -3.9716096 -6.385373 3.2877994 4.7129903 -4.2297797 6.1646285 1.335533 1.0890274 -0.7068771 10.848742 -3.2776883 8.573382 -3.1784484 2.5822327 -14.380011 -0.8977924 8.982382 4.9873466 4.07386	Ceftazidime is a third-generation cephalosporin antibiotic bearing pyridinium-1-ylmethyl and {[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug, an EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor and a drug allergen. It is a cephalosporin and an oxime O-ether. It is a conjugate acid of a ceftazidime(1-).
10110	0.087475814 0.9265912 -0.61132586 0.50132334 -1.3746653 -0.93719065 -1.3383753 -0.40671593 -0.6979039 1.2688016 0.3960121 -0.29035428 1.4815682 -0.5655392 -0.3560534 -1.1108353 0.8465447 0.4823838 -2.944007 1.3873422 0.45383856 0.11557025 -1.1529069 -1.4697548 -1.0764256 0.10063363 -0.46564984 1.3916743 -1.1268256 -2.5367506 -0.76152885 -0.69327295 0.16650589 2.3895488 1.4448746 0.19614471 -0.3865248 1.6654606 0.9501586 0.45023897 -1.1923283 -0.07744762 0.9294342 -0.0094347 -1.9006884 -0.4392184 0.34388784 0.07586104 -1.4702301 -0.0032273084 1.7811145 0.045790955 0.67468756 1.3277438 0.075926006 0.39016783 0.2840779 0.037423268 0.19012348 -0.8313692 -0.62682337 -1.3109217 -0.16108525 2.4251475 -0.67939365 1.1324972 0.8023055 -0.67306733 0.68939817 0.3138986 0.91216993 1.8772814 -0.8101255 -0.061759144 -1.2388903 0.024948005 -1.0337566 0.40482202 0.029864542 1.7559218 -0.26436257 -0.26698217 -0.382255 2.9455118 -0.40001923 -1.4242175 0.052683562 0.26842093 1.4218187 0.049536444 -0.03258224 -0.9364728 -0.35502836 0.6888811 -0.4794574 0.52673835 0.57682467 -1.4045746 -0.67778736 0.35681766 1.1678498 0.5039542 -0.7080538 -0.63718754 -1.0368333 0.48073965 -0.2157343 -0.22157134 -1.0263197 1.5987536 -0.12072592 -0.2578255 -0.8263341 -1.1885338 0.26460254 0.62645257 -0.48135924 1.0226353 0.5519186 1.0014269 0.08739434 -0.60174423 -0.3775376 -0.19342314 0.16414997 -0.8574875 1.6920056 1.6756618 0.1452122 0.70069146 0.5331094 -0.9625492 -0.9293605 0.025293157 1.1201067 -0.13265479 0.42668796 0.1682702 2.0703008 -0.009718001 -0.094559774 1.0155954 1.6880409 0.25394318 1.5258619 -1.2593579 -1.9982585 1.3936733 -0.49398834 0.22517782 -0.2661314 -1.0262015 -0.21506205 0.2795531 0.9184615 0.4946149 0.51464736 1.5006251 0.55283993 0.85876536 -0.9950496 0.6818315 0.22035164 0.044103205 -0.6397778 -1.4932482 2.1009574 1.1708028 -0.57458514 0.09326173 -0.44481215 0.9683166 0.74246514 -0.6230316 0.68673 -0.5618092 2.217934 0.16705698 -1.3229488 -0.92428434 0.043937467 0.0027392358 -0.73332006 0.12851667 0.67455435 1.0660045 -1.6398817 0.3187638 0.4929487 0.72460836 2.5020335 1.3299272 -0.114603 -0.865588 -0.080402866 0.2290682 1.5584154 1.0322231 1.630832 -0.7406769 -0.53378177 0.25657198 0.550685 0.46023005 0.11972912 -0.42339683 0.4014119 -0.29882532 0.65240633 0.37433228 -0.050503775 1.1292073 0.615568 -0.86782426 2.3623557 0.39123672 -1.2233346 0.5776961 1.9192445 1.0066249 0.4960298 0.21423723 -0.42669222 0.32110217 -1.8897809 0.34016222 -0.7862779 0.23396367 -0.9376103 1.3329397 0.47636133 1.3736001 -0.6695372 0.17580402 0.5051866 0.6475475 0.52846694 0.48354352 -1.7672005 -0.7697338 0.6824645 -0.70654213 -0.14863542 0.01826042 -0.93070257 -1.1387846 0.48069626 -0.41384864 -1.6687679 -0.38005346 1.0051128 0.07385563 0.6252923 0.9818367 0.4432596 -0.015481234 1.0010943 -0.8820753 -0.084536105 -0.9091106 -0.02751337 -0.2683754 -0.61194336 -1.360679 0.118460536 -0.895859 1.2753352 -0.44253722 0.9941473 -1.2042338 -0.79009885 -0.019643813 0.36290908 2.5275898 1.6684421 0.06612957 -0.48614806 1.3855771 -0.22676441 -0.76707506 -0.99208796 -0.92742825 -0.36705923 -0.0674542 0.73919654 0.2031903 -0.56273675 -0.19296272 0.473092 0.658129 1.9907913 0.28420106 2.0058796 -0.79680014 0.4816678 -1.1126193 0.009879991 0.07113842 1.6823475 0.73585236	Propynoic acid is a terminal acetylenic compound that is a 3-carbon, straight-chain, monounsaturated fatty acid having one acetylenic bond. It has a role as a xenobiotic metabolite. It is an acetylenic fatty acid, a monounsaturated fatty acid, a short-chain fatty acid, a terminal acetylenic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a propynoate.
53481046	2.7953985 5.9907312 3.5820847 -11.441983 3.0419326 -7.3570957 -3.9343157 7.998648 -8.458275 4.3527355 8.132283 -12.684758 0.68192965 -5.1893287 -3.1116412 -5.8135486 -3.0384521 5.985885 -12.7746 -0.56527185 -9.319505 -6.646961 -0.19065285 -18.13951 -2.6609924 10.893068 1.7679299 9.44259 -7.8159547 -8.624155 2.342598 -7.847713 -1.641617 8.696764 8.822358 8.59112 -7.785242 19.152073 -3.5845153 10.78293 -3.8460658 -13.10717 -0.67189896 -2.9708283 -13.623163 -0.41470796 -3.9564984 5.864831 -1.0512633 10.972449 9.504093 5.366457 8.09252 7.749719 7.0596504 -9.323072 4.2889028 -0.8531323 0.44475204 -4.5362244 -2.6037471 -15.2627 4.577 17.28856 7.8262863 1.1552781 -0.1811302 -2.031997 2.874455 -1.7499886 -1.3584931 -2.2040772 -6.5991096 7.6849694 -3.8756719 0.32912594 -1.3150692 7.3912616 1.2022138 1.7411642 -10.682941 -3.3697124 0.604494 10.225801 4.077908 -1.5690571 6.011064 4.9813533 17.453112 -6.8944526 3.7885265 8.430215 6.1969934 -1.0012745 2.4766552 0.35613275 1.4501798 0.8372422 6.4087157 10.644788 7.3987503 7.0771275 -7.238532 -1.5993936 -10.678293 5.8764014 1.0743504 4.34578 4.1270175 12.559701 -7.5171638 6.512958 -10.7429285 -2.7659254 2.896021 -2.8389661 -2.5562186 6.456226 8.370827 13.312475 15.115495 6.319472 -11.082264 -0.9162906 5.0659595 -18.207207 9.985355 15.405533 1.7738272 8.109593 15.8641405 -7.604959 -6.137443 7.4141135 9.746982 -3.9797873 5.2169576 3.5402277 20.029448 -1.8126119 -9.62657 1.2403275 1.7878917 7.7628765 16.029968 -20.738768 -6.88509 14.896443 -11.309141 2.6740267 4.56696 0.010685623 -9.683344 4.984508 -7.319768 4.1947827 8.992855 14.180439 20.378824 -1.3205884 -13.94216 2.0377212 -8.791923 -10.821142 10.4842005 1.7171727 9.796894 11.371639 -6.6839375 10.585566 5.4169574 13.351536 -1.6995409 0.602867 -4.3094606 -1.1296272 20.091854 9.95146 -18.587988 -20.242985 1.6564589 1.4806681 -7.0401235 4.0313873 10.74701 6.27822 -1.8126789 0.90183264 7.9670115 13.120988 3.998465 17.27163 -4.927743 -1.1957374 -0.68607175 1.9402155 1.0119286 10.069484 7.0361834 1.5954444 -8.429036 -1.6649094 5.241689 5.743743 2.40317 -10.856599 0.57373345 1.2147009 0.028707437 1.6119237 -4.676853 -1.653291 7.0519166 -11.674664 -0.09301317 0.7297403 -11.07215 -2.3273592 11.56517 -5.5199695 -4.613477 8.147046 -6.581456 7.217555 -24.419207 2.7543128 -7.0901427 1.17517 -10.164608 10.813696 -0.5553929 1.826953 -8.899185 -6.163292 1.9052466 0.25262764 14.7215395 1.7586411 -6.584194 2.1671062 -0.59582794 -4.768462 5.180361 -3.570312 6.803047 4.7389193 3.24337 -4.442565 -6.0665464 10.348612 8.938772 -0.60295093 -1.411648 3.745863 2.0476751 -5.600493 8.667759 -9.946752 -9.315255 -5.563639 2.6925356 -8.380718 -1.0358512 -5.575996 7.991146 0.019845039 1.2093205 -8.265867 11.958934 -5.1655655 -6.4393654 -5.635542 0.9956248 2.8817422 2.834497 14.667515 -6.300657 -5.9488015 9.709183 -5.0668936 -7.453758 -0.88609207 -3.070091 -2.485681 13.757087 5.176187 1.7116227 -0.19251151 9.921669 7.3840027 12.786451 2.9490974 10.016156 -1.7020266 4.192839 -12.362571 6.6102796 -0.31873494 6.6748757 7.6690297	N-dodecanoylsphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It derives from a dodecanoic acid.
446512	11.055768 14.513294 -3.0039396 -3.7836256 -12.3230295 -10.534759 -14.713727 -1.1230285 0.54256105 15.006006 8.192009 -6.608314 -5.283414 19.565592 1.7922099 -1.361282 20.89841 -3.0237489 -25.295116 12.962253 -13.883134 -18.711508 -20.263083 -5.4575577 -20.292017 8.051842 4.0591936 29.614891 -2.3040369 -9.246516 7.4804435 -3.6090739 -0.39876038 15.5568285 27.142786 -1.358426 1.4326165 8.195291 -9.542143 -0.08102831 -12.301133 5.337318 18.748959 -1.6428785 -5.918819 -11.453217 4.7049565 -2.3136654 -5.5684857 13.47907 12.855444 -4.978497 11.239635 -0.61060363 5.8751225 15.165545 -1.1799088 14.459708 -1.9237906 -2.815547 12.875709 -19.191149 -1.3162771 26.131878 -2.9524271 -4.259063 8.60738 9.412778 6.989266 -10.790343 -4.028162 8.553599 -11.966508 -1.3087223 9.684071 -4.1270347 -6.353736 23.098583 8.21198 10.362569 -12.53737 -1.0832809 5.1333814 15.34069 7.653491 -15.613012 10.161382 -7.5437713 27.764406 -9.868563 3.7691061 -5.004371 -4.279167 3.119476 -7.774035 10.870683 -1.888055 2.6651657 -5.7636065 -1.31285 10.404557 -13.96839 -16.48839 -1.0175221 14.577779 9.410655 -10.546842 -0.50082886 -5.489736 12.569308 -8.806977 1.0917008 3.3667862 -3.214028 18.160671 -10.905868 -7.6139793 1.0945296 14.92066 15.026981 2.4697087 6.835802 -10.555714 -2.5612104 12.485139 -26.217014 22.47183 12.140497 -11.360574 16.011507 6.368887 5.3910737 -25.2118 12.935734 26.708641 -0.865839 9.505453 8.534604 18.250069 12.056603 -6.3456655 -4.9355655 2.9965978 13.5786705 7.2403183 -15.754052 -12.33621 17.589355 -13.969201 -1.583126 -6.0581207 -2.6235015 -17.026606 12.154763 6.466761 -3.5370579 12.93626 14.960222 14.118008 -8.745973 -14.319608 1.7909557 -13.364847 -12.482187 -10.490506 -2.1848545 27.066511 9.657279 -8.948333 -5.7818704 -3.7230275 10.823386 4.810146 -2.092101 -8.932825 -3.466647 7.906255 18.285524 -5.847242 1.9198297 -5.07533 4.200525 -16.491518 2.852384 10.053456 1.5112247 -3.0324137 -1.8032714 9.00338 6.3420577 13.221135 10.751675 7.2178054 -4.9656463 6.4375196 7.3740506 13.880946 -2.5641394 9.357078 8.3366995 5.960217 1.2109778 7.1536884 18.68539 6.887168 2.9148183 6.22336 -8.634477 4.176075 7.850994 9.315924 -5.044553 -7.2952733 -12.578638 2.2973144 7.202763 1.1679015 -7.3901505 2.9898791 0.6204859 8.50125 -11.833256 -5.9378495 5.82312 -11.943324 -12.070394 -12.031049 2.6348872 -1.6900928 13.244578 0.18439862 -0.57153904 14.283234 1.4253762 6.532527 0.32110718 10.102921 5.095581 -10.479505 -18.943737 -7.714836 -6.4153886 -11.935471 -0.1822558 0.617851 -1.8704269 -0.24452664 -0.2540536 -12.590973 -10.957505 12.629573 8.957115 -0.2577269 13.323926 3.052099 10.927517 10.487679 -9.775896 -6.2835746 2.4626467 -13.297532 4.45318 -5.9603915 -2.2063487 -7.736683 -7.856541 6.6419306 -6.3911 12.309807 2.9953496 -2.4672463 -4.438668 -8.736009 6.2893643 20.519028 0.8197946 -2.5120335 1.0549037 -5.624583 -4.669523 -20.153133 -4.4309974 -4.430509 9.878248 7.6296268 -15.201364 -27.507048 -5.5239005 18.733412 10.280107 6.6871223 -7.1952405 30.622034 -6.0435524 -6.675216 -29.01939 3.4704 -5.430723 1.9547303 11.189018	Okadaic acid is a polycyclic ether that is produced by several species of dinoflagellates, and is known to accumulate in both marine sponges and shellfish. A polyketide, polyether derivative of a C38 fatty acid, it is one of the primary causes of diarrhetic shellfish poisoning (DSP). It is a potent inhibitor of specific protein phosphatases and is known to have a variety of negative effects on cells. It has a role as a marine metabolite, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a calcium ionophore.
135565545	0.5838646 7.1546946 -4.687323 -3.6006088 -0.8907685 -4.0894637 -7.5059686 4.8252544 -2.4547894 1.5796585 4.069977 -8.429601 1.675764 11.0555 1.9550215 -2.9224198 6.820426 1.4109426 -9.747866 7.0422554 -7.8279347 -1.942908 -4.563517 -5.0243526 -4.004067 0.35692742 0.35188633 9.045066 -3.581253 -6.499796 0.054540448 1.2965381 4.49311 7.3146415 5.574128 2.9544337 2.3995862 1.9998379 0.5179629 -0.1737085 -2.23397 2.4203563 2.97496 -4.2829285 -2.6850533 -1.0165662 8.550825 -4.010867 -1.2515032 2.2954733 8.381248 -2.036407 2.5041854 4.2830505 -1.9269625 0.9591009 -0.56919354 -3.28375 -6.4809513 -2.7543352 1.1090465 -2.5657918 0.5172666 4.726975 -3.7906828 3.084166 -0.33708742 5.169957 -0.4810884 1.8746493 0.51769435 4.2101555 -4.2063284 -4.1762757 -2.4825454 -2.1776545 -4.9108267 9.338093 9.849855 12.14436 -1.9955239 -4.8715196 1.4651749 8.390333 1.1250083 -3.4420233 3.0306077 -2.8013036 12.474319 -7.0216913 -4.1737914 -5.871812 -2.2940755 2.3077247 -0.7967009 6.442009 -0.9441105 -1.6835388 -6.9700904 2.27828 -1.8435093 -7.4414377 -8.433995 -1.5930791 7.252886 -0.7890699 -0.11385542 -5.3226104 -4.085957 6.844832 -4.7464037 -3.4305267 -2.100482 -1.1255243 9.79004 -5.6906977 4.2305536 0.9653716 6.591512 10.261732 2.6941705 -2.8335636 -9.11 -1.805414 10.353118 -8.116262 12.5494995 5.7267027 0.50329536 5.2069216 8.608354 0.8363562 -13.070322 5.3298006 13.99393 2.6430027 0.46311784 -4.062762 6.3885574 10.922124 -1.0184689 -2.856546 0.92608976 7.422229 9.111556 -6.1073775 -5.207695 7.063983 -7.5241747 1.5655316 6.373546 -1.8494365 -15.919602 2.0290315 -1.7551799 -3.5970778 6.1568623 2.8336525 2.2972212 -9.92991 -2.551474 0.32554582 -11.030454 -4.086284 2.8111622 -10.9922695 12.340205 4.4561324 -1.4875365 -4.497141 -6.6098785 -1.9699073 9.188174 -3.8294826 2.9901376 -4.2465577 1.5377932 3.3142512 -3.3444989 1.8598275 8.052227 -1.288734 -4.08822 -1.8979748 9.160279 -3.9003153 -6.5462255 5.1141486 -0.29028064 1.8629088 13.453537 1.5583081 2.2686784 -4.524525 -6.1018944 -0.56273425 2.5584648 -3.5657563 -0.09324151 -0.575155 6.038488 -9.2175045 3.5219443 2.9930382 0.35752726 6.863062 2.3788211 -2.8636713 6.4906445 6.3033 1.5234762 9.036213 2.2996893 5.090232 9.085093 3.2310274 -1.0944976 2.179605 -3.9791503 -0.1755681 5.356366 -12.62746 -7.624459 -5.4976096 -7.684407 -1.1291003 4.3810616 -7.77242 0.6662944 -3.1296172 -3.8292913 6.685465 3.5301638 -3.202693 -0.34584188 2.2865517 0.6801076 1.7483959 4.6262407 -2.1956084 1.3537964 -10.399534 -8.146429 0.6968168 -2.328037 -3.7397144 6.9327884 1.6003163 -5.494531 0.8144426 6.9075193 5.9677153 7.5578127 1.37245 -6.0645814 4.525405 7.039934 -7.954162 2.6050146 -8.104794 -3.3053107 -2.5425599 -9.827856 4.472936 -10.743006 -0.9837069 -1.06717 0.44769338 4.756898 4.8460836 2.1038592 -1.7137876 -0.6847485 11.085153 12.4419155 -8.705258 2.6273444 2.528844 -2.4285457 -6.2680674 -10.578362 -8.488896 -5.9058414 7.5083337 5.6126494 -8.509151 -2.0459516 -1.4333367 6.444572 -0.8113317 2.7687244 -0.9820866 10.418653 -4.5067706 0.866198 -7.9485087 2.3001869 1.3594117 -0.4553616 5.143462	PF-00477736 is a diazepinoindole that is 8-amino-4,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one which is substituted at position 2 by a 1-methylpyrazol-4-yl group and in which the amino group at position 8 has undergone condensation with the carboxy group of (2R)-2-cyclohexylglycine to give the corresponding carboxamide. It is an inhibitor of checkpoint kinase 1 (Chk 1). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is an amino acid amide, a member of pyrazoles and a diazepinoindole.
13591572	0.44421533 9.136275 -3.7295842 -3.9107287 -4.7176657 -13.452744 -4.362713 -1.0800337 3.7202954 3.6579583 8.54857 -9.403255 -4.330643 14.794968 6.016591 0.5105857 11.917228 0.655836 -22.29756 10.478476 -3.1761444 -13.579265 -2.531496 -5.5861573 -3.0538244 -0.21499844 -1.7423034 14.45059 -1.2022898 -5.7394876 2.0273936 -1.9921745 3.0410438 10.59027 11.086268 2.6616101 -5.4639635 8.008446 -0.36168525 -3.379462 -6.0236197 4.324192 0.47847003 -9.5703535 1.7117289 -3.8497548 5.408365 -3.2558315 1.2657647 12.66488 9.748627 -4.684711 6.7515464 5.902914 3.5480957 5.997202 -8.841894 0.3640709 -7.3059983 -3.6886563 -1.1102422 -4.4629183 -4.3957043 11.972276 -4.8296146 -2.923512 4.4482493 8.467175 -3.0149262 5.2079372 1.6432912 -0.17781204 -8.312086 0.44801736 -0.8460175 -8.505802 -13.674413 17.62377 11.549976 13.739492 -7.141938 -7.291894 -2.1827202 5.8832235 2.4798248 -5.396447 1.2461185 -6.6176715 15.260512 -6.4215703 -0.64560026 -2.1395175 -4.0372486 2.0440762 -2.246808 5.585565 3.903585 2.1978564 -2.2160382 -2.5056765 6.6848607 -12.6663265 -15.212899 -1.8777983 11.564367 3.0709212 -2.2814415 -6.6411686 -2.1695364 3.3781347 -7.8886843 -1.2730627 -0.77981544 -1.6608443 15.604009 -7.4691806 1.2740704 0.3318447 7.2627416 9.332605 7.5442476 2.1126685 -11.89256 -2.1977599 12.657075 -15.559231 15.341958 6.1778116 -10.154563 6.18004 5.1246996 1.599949 -17.785059 8.649788 21.492298 7.9749913 3.9600184 -2.164993 10.3738575 15.628848 -7.0731816 -3.0395236 -5.5649514 3.4837556 15.694708 -7.3794394 -8.852806 9.882215 -12.141752 3.6628473 10.643658 -0.4524424 -20.930952 4.6347556 -3.3441472 4.327038 15.862501 5.4333057 3.3109858 -10.26001 -11.672085 1.5151423 -6.8109713 -1.517827 6.3503237 -7.127678 25.418245 10.834772 -9.893935 -7.563578 2.4709096 7.352591 8.378012 -3.9438696 -2.242421 -1.3725593 9.383112 6.8591824 -4.0762134 3.880389 -2.4440293 -0.56045765 -12.655858 -4.1486115 3.4770882 -5.5705376 -7.3179126 3.528505 3.3109815 0.27465644 3.503353 5.5258493 2.025195 1.1628376 -6.5717053 0.53130084 6.344365 -3.6718287 0.86870456 2.5191813 2.394391 -9.4905615 5.004115 10.514235 4.99621 0.555162 -0.16466592 -1.4767351 5.435302 6.26583 0.55408335 7.688489 -3.023232 -3.0871296 2.9725683 3.914819 0.74270797 3.7469301 0.8713538 -2.9378278 1.6508281 -9.432136 -2.206194 5.0203733 -9.667158 -8.193785 0.23002279 -4.205863 3.768016 -2.4705813 7.340698 9.177045 3.9393988 -1.3119215 -3.6387832 2.658012 1.3263962 -1.6330296 -4.896111 -8.320648 -2.9174528 -8.913784 -7.5827117 0.55891037 2.165132 -5.056603 3.715062 -2.5161433 -2.3963299 -3.7355218 3.9486675 6.104812 1.04278 3.9611373 1.8783869 2.6166375 4.5778303 -13.007372 2.644869 -3.234329 -5.039185 -8.433971 -7.2979426 0.49557084 -3.3104472 -0.74445295 5.485826 3.1986663 5.9392037 2.8596356 4.671116 -3.5598655 1.1403347 10.880267 14.882117 1.9591916 4.0674486 1.699939 3.806471 -1.5468969 -13.653347 -10.831384 -5.639258 8.7458935 8.410267 -11.383121 0.041747957 -2.1645525 12.431351 2.325674 1.4812524 -5.243332 17.759687 -2.6990688 2.2134962 -13.802535 4.842786 -4.044571 5.531698 10.688054	10-carboxy-13-deoxydaunorubicin is an anthracycline antibiotic that is 13-deoxydaunorubicin substituted at position 10 by a carboxy group. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, a hydroxy monocarboxylic acid and a member of p-quinones. It derives from a daunorubicin. It is a tautomer of a 10-carboxy-13-deoxydaunorubicin zwitterion.
11569	-1.3758686 2.6762483 -0.59413135 -0.8414019 -0.069479436 -3.290628 -3.28558 0.7402557 -2.6261187 1.3121475 4.818232 -3.528005 1.3735863 5.3766856 2.4937956 -0.9930673 1.9073509 0.36788672 -4.801454 2.8463106 -1.8635681 -0.8186678 0.38903567 -2.8111331 -1.3553361 -0.91735065 -0.2725839 4.515209 -1.2146039 -1.7020614 0.25388384 -0.78964746 1.5324736 1.7053237 1.1285989 3.0833774 1.5459822 0.9794658 0.22953644 -0.10737754 -0.78113806 1.0695782 0.16798231 -2.6287234 0.33815065 -1.6070917 4.021517 -2.6774454 0.3006556 0.9617796 3.6194346 -0.6717109 1.4492956 0.99001944 -0.8112227 0.18158047 -2.4579027 -2.1254735 -2.0252852 -0.091023 -1.1133269 0.30028898 -1.2460828 1.7126503 -0.30245277 0.5313146 -0.051491655 -0.07425115 0.68462634 -0.3617701 0.7639203 1.0005363 -0.7101785 1.0129949 -1.193339 -0.7428825 -3.4649866 4.052841 2.7898529 4.080545 0.6899317 -2.1812942 0.44303656 -0.31921956 -0.5728278 -1.0772457 -1.0449629 -2.3176007 3.9074354 -1.2584939 -1.3483206 -2.354952 0.9538649 0.42699856 0.74370146 -0.01684472 0.8969582 -0.25765973 -2.2607594 -0.38153327 -0.597047 -2.3370335 -2.2781055 -1.3501698 0.45449638 1.2968533 0.27077124 -3.9193218 1.6663319 0.5459827 -1.6147606 -2.219205 -2.981258 -1.4548746 2.1851575 -1.1054302 1.5079036 1.1929227 0.41874123 1.8265979 1.4605893 -0.28561834 -1.0399053 -0.70740145 3.8870788 -4.3862877 2.7375884 2.035585 -0.8989159 -0.20471013 1.6564006 0.24614112 -3.5045176 0.04322493 2.2622797 2.1248553 -0.9172 -2.5425532 0.7447776 2.8960347 -0.9656153 0.48594472 -0.9561064 1.2764912 4.3841147 -3.5204532 -0.71119267 0.5083022 -2.0578372 0.6946452 4.193298 -2.0598803 -5.9697447 0.8653174 -0.23967502 1.0046415 1.3656838 -0.6980304 1.615745 -3.6070962 -1.8354793 0.7975031 -0.7108226 -0.9285459 4.193762 -0.8033085 3.532722 2.7461307 -1.6146913 -1.8379192 0.41962317 0.79827476 2.3787875 -0.71852475 1.3032564 -1.8403122 1.8735828 -0.18043877 -2.4041996 -0.21583676 2.7973812 -0.063391306 -3.0686004 -1.5707371 1.606266 -1.0117788 -3.6745265 0.6597184 -0.7723683 -0.37544757 2.527909 -1.1442236 1.056428 -0.64390993 -1.7299985 -0.43664676 1.940517 -1.0926151 0.14127097 0.18115646 0.5782951 -2.9999008 1.1152052 1.1013752 0.6370992 0.90848523 -0.37307954 -0.4018913 3.235536 1.461204 -1.0742238 2.8303773 1.3566507 -0.6536067 1.8898243 -0.47867367 -0.21493298 1.2926955 0.2696005 -1.7555186 1.5268264 -2.91715 -3.6253924 -0.7660002 -2.3570135 0.48657334 2.8438003 -0.9892846 -0.056757975 -1.6791812 1.0181189 4.652656 1.0115356 -1.5119157 -0.87185574 -0.40837035 -1.9444062 -0.7594619 -0.2000008 -0.62373954 -0.4676248 -1.7509028 -0.39348638 -0.45246184 -0.2419673 -0.32220444 0.61580276 0.3675541 -2.0136645 1.4610022 -0.20097438 2.538935 2.8224933 -0.5470836 -1.6539434 -0.68432724 1.4964905 -2.0351737 0.46632338 -2.25101 -1.0589893 -2.4200423 -3.0165834 0.48727286 -3.5637689 0.0026512742 -0.39831936 0.63844126 0.35901067 2.1476853 0.64807016 -2.0740585 0.7619644 3.3747003 3.7598147 -1.5897636 2.4158733 3.3014233 1.3800848 -0.25198036 -4.922997 -2.979456 -3.9091458 3.888841 2.4584315 -1.5363 2.622683 -0.5205942 2.1981323 0.4074247 0.16347067 1.0112487 3.3338249 -0.7932375 1.1062809 -1.1878481 -0.32545882 -0.07757337 0.47416466 2.4726732	3-methoxybenzaldehyde is a member of the class of benzaldehydes in which the hydrogen at position 3 of benzaldehyde has been replaced by a methoxy group. It has a role as a Brassica napus metabolite. It is a member of benzaldehydes and a monomethoxybenzene.
45480631	3.9336114 6.776559 -0.47041455 1.6659299 -1.133997 -13.161767 -8.458585 0.7568606 6.8333435 7.4808936 -0.9060054 -1.816838 -4.683717 9.853772 4.9341455 -0.43304384 5.318425 -2.1139386 -14.331708 7.9191265 -5.3554115 -11.310206 -12.223112 -2.4523163 -8.161234 2.7111359 -1.0456903 6.080694 1.0818572 -4.065221 3.1447787 -2.7644558 3.9404593 7.1986437 13.930862 -2.8458652 -0.8536055 7.1049533 -1.6793835 -2.7180176 -8.152711 4.529568 7.0187573 2.0378287 -0.4540628 -5.117865 2.4690657 -0.94265115 -2.0784094 10.4127245 7.6160545 -6.185251 8.841284 -1.5249088 7.5837483 1.3557074 -2.4538426 3.5273125 -3.4739902 -0.27495167 7.1163325 -7.181904 -3.9016647 9.525528 -3.3695722 -2.5793898 1.7657591 7.016271 -0.26865286 -6.770884 -0.71161526 4.8862495 -3.4675586 1.9642677 3.7851415 -3.1293192 -5.4321413 7.5620327 -0.42748255 2.358057 -6.700809 -3.4010193 1.6190648 2.9878511 1.8693115 -5.3658867 7.3096194 -3.0116844 7.184546 -3.6596243 0.8796585 0.09137662 -0.20324816 1.4390829 -4.0585384 -2.1992335 1.7029397 -0.9120719 -2.8580415 -5.3295107 3.618437 -2.6960833 -10.429453 -0.73230404 9.986844 4.079481 1.364904 -2.7423747 -1.8645425 0.57279253 -1.9653013 2.2609959 4.5777035 -0.81890297 12.149371 -7.3926263 -3.5251985 1.3433121 11.628562 4.08213 5.1803536 1.364087 -8.127814 -3.1234565 8.49674 -14.897809 13.23367 3.9181771 -8.5589285 6.423678 1.1054113 5.9199114 -9.084275 8.600564 16.067076 3.096129 4.681143 1.8520122 4.901233 9.373905 0.36619008 -0.9652871 3.3397872 4.2122607 9.643833 -1.9976001 -4.502762 9.866639 -9.582712 2.05509 5.8425703 -1.1600894 -7.1870384 1.2242585 0.41505778 2.3640623 11.169258 6.76532 8.020127 -3.5013032 -12.20383 -0.59593666 -6.2274246 -2.1795475 0.7090205 -2.6567266 15.960945 6.0585666 -9.271031 -3.2285962 1.595332 5.006897 5.198599 -1.0463705 -1.6021118 0.7045412 3.8866167 7.2506175 0.26605195 4.627145 -5.9112396 3.9614973 -8.283939 -2.0229533 3.456597 -3.7469687 0.20026466 -5.6662235 2.1936684 -0.45313758 6.938725 1.6769644 -1.5235327 3.7569437 -0.97853166 4.7461405 2.9821486 -0.476787 2.8677363 3.9759595 3.143836 -3.5071208 4.0117636 10.540937 6.333518 -0.15454441 1.2676016 -4.708661 1.3131349 5.1093717 2.1292753 -2.388992 -5.4830503 -5.1257935 -4.841925 5.3665833 0.83057594 -1.6554954 1.9662813 -8.971299 0.994626 -6.751573 -0.98833406 3.588994 -2.9085321 -7.9455123 -8.362964 -2.5256803 2.0263228 1.9988191 1.9263573 0.32958212 6.477568 2.0541387 0.2563404 2.2245443 7.7134767 0.9694546 -7.428859 -6.3641424 -4.488324 -7.2992535 -6.18631 0.8567912 3.6918664 -0.2631954 2.1720145 -3.2018328 -5.6809583 -7.65623 6.163463 4.636812 -2.201385 3.1397638 7.2544513 7.4962792 5.105916 -10.84468 -5.887728 0.46122038 -9.587685 -0.4320186 -1.5406889 -0.7157626 -4.4652905 -6.857129 3.3707767 -2.0451643 5.991486 2.9734097 0.27725834 1.2281406 -0.25506422 0.6134099 11.966738 5.078123 3.8073423 -2.2559638 -0.40819716 2.9370716 -3.089487 -2.5949593 0.24504262 2.8768787 4.047913 -7.9245152 -10.201962 -3.8227632 5.564118 2.4226556 0.625457 -1.9840989 14.0377 -0.7551849 1.8710363 -12.178136 3.022543 -5.131849 0.3624822 4.711127	1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-D-glycero-D-allo-D-gulo-heptadeca-2,13-dienitol is a trans-fused organic heterotetracyclic compound consisting of two fused pyran rings flanked by two oxepan rings. It has a role as an epitope. It is an organic heterotetracyclic compound and a polycyclic ether.
72193787	11.934819 25.416023 8.379594 -12.519426 4.8314085 -26.968447 -10.328521 16.160706 -3.6578755 19.79843 29.199102 -17.239769 3.9756582 8.75595 7.821119 -13.440388 10.012694 5.4028244 -39.198288 13.130905 -20.183613 -17.662716 -16.664324 -23.805729 -21.373886 11.818385 6.210614 27.385052 -12.548784 -19.615253 -1.0832804 -6.7009015 -1.5377117 18.115616 31.4606 14.445401 4.376574 25.483063 -0.20579377 9.161293 -9.902715 -9.913061 -6.003944 -9.436269 -22.771051 4.8412795 7.928358 0.5095404 -6.824234 9.354207 29.24632 3.9314477 19.722729 14.797643 19.501093 -11.318935 0.71421134 -0.8132634 -8.169937 -15.572876 6.121647 -18.634037 6.9345226 23.20339 0.6772292 0.873512 8.987354 0.9403269 9.892758 -8.733442 4.744087 4.2837334 -22.72215 8.267309 -3.2222672 6.33896 -21.132881 14.946043 10.7813225 7.8580756 -11.876722 -8.935192 1.4724443 17.321991 3.9712892 -2.9242396 9.853163 7.17584 24.43268 -16.497156 -1.8222375 2.0725627 14.2308655 -0.4603168 -10.385357 -1.3973448 13.862904 -1.0188382 7.36656 7.5841274 13.151538 9.826546 -14.661684 -1.8502338 -9.495918 2.7529023 1.1267692 -1.8992133 12.555667 26.93718 -22.219202 -3.2666316 -21.933002 -7.6847463 14.166441 2.475277 -11.275954 7.2672696 20.229477 20.843998 32.21185 -3.2105246 -18.498781 0.4524451 20.42606 -40.551693 35.3115 27.45663 -7.1529474 30.065096 20.785255 -8.344175 -20.493984 19.87237 30.564857 -2.6085565 11.527844 -1.1623353 34.39985 19.402159 -2.412248 -5.6552615 7.164724 19.323046 32.553085 -35.173393 -7.6733117 34.413963 -28.457857 0.44532537 12.441921 -0.371731 -29.977798 3.300213 -7.1361327 5.767476 15.171618 26.510748 33.894188 -13.529448 -21.961544 8.69502 -20.083027 -14.806385 18.482494 -10.22049 26.231607 21.152624 -20.773703 4.0114527 6.9677863 18.426008 9.404059 -3.4838452 1.1900935 -4.411338 32.150112 10.79279 -4.7478757 -9.556817 1.5417551 2.210635 -10.167492 -3.7442706 17.428946 2.3272326 -6.196969 -4.957633 6.8776665 5.303341 14.481609 21.78945 3.073823 -4.41499 -3.9751842 10.242018 8.70571 -0.84837854 2.8134196 1.5074522 -8.38356 -8.399652 12.709449 15.839227 5.650723 -0.99433935 3.483355 -7.9639454 15.713826 9.6048765 -2.5054383 5.6799984 7.284278 -5.410118 2.831578 6.062616 -1.7725345 0.36569697 17.570501 -4.221561 -5.9784503 1.6678112 -14.538947 9.913201 -29.973806 -4.821448 -11.12215 -3.291936 -2.4322317 2.8661728 2.9612916 14.581842 -5.479414 -11.159808 3.931189 1.2485296 26.53801 -8.501202 -9.018107 -10.361304 4.6492558 -1.6423626 0.54713917 -9.351587 11.5907755 4.8571477 0.9709506 -5.293604 -6.920468 11.955523 20.901339 8.453195 5.369913 1.7966574 1.584184 2.606404 13.894583 -21.536362 -12.535609 -9.570279 3.3413913 -11.50678 -7.0077953 -7.0373983 8.8608 -1.6907322 12.397206 0.4802756 17.29431 -8.107378 -4.7446012 3.676799 13.314309 1.426314 18.244987 16.80776 -0.6541689 -10.335417 8.47985 -1.0805749 -3.9478414 -0.45411915 -13.276628 2.4570508 19.231947 0.09305635 1.1200219 -12.676325 13.207351 3.388835 19.464994 2.6320572 17.662619 -6.8047853 8.499667 -15.691824 -0.6962382 10.502499 5.3971715 8.3340025	(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-) is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA.
158434	0.25244433 5.954349 -6.007739 -0.2655207 -3.3705919 -3.397369 -10.018775 -1.1936831 -1.4267702 1.1723436 6.569514 -7.1480727 0.58904994 10.239282 -0.43406695 -0.17942002 6.122314 1.6732705 -10.746366 5.7013383 -5.0452695 -0.47486344 -2.590397 -4.237301 -3.1419375 -1.0538545 -1.1149879 10.411413 -0.256634 -4.5334005 -0.2164965 -1.8354566 2.8991766 7.501975 4.372806 2.263141 2.695296 1.2612009 -0.4857252 -2.3688564 -3.2795832 -0.5175289 4.6210804 -5.6313124 -2.0300126 -4.619017 6.295613 -6.1465983 -1.4204714 0.2594691 7.752567 0.85876703 3.1955905 3.391614 -2.791004 3.4774213 -1.9421746 -2.4645002 -3.7051961 -2.660887 -0.23831344 -1.2085316 -3.5481143 4.659281 -0.024337322 1.818138 3.4774637 3.6673918 0.2839015 2.7285707 1.841816 3.6631427 0.7211587 -2.5815856 -1.5720963 -3.2930555 -1.3531686 10.671537 10.484365 8.798241 0.9272303 -3.7680101 -0.7108161 6.5418744 0.5247618 -4.4416523 0.11222568 -1.1927568 15.934592 -6.319016 -2.1095705 -7.491742 -1.0917612 0.71336836 -2.6603506 6.8228917 -0.6391802 -1.2631454 -5.513742 3.7732582 1.7007918 -6.8423533 -7.150927 -1.0069692 1.686512 2.5933475 -0.9714984 -2.002367 -3.6410286 5.711316 -3.3434339 -2.3320367 -1.3258735 -3.6531055 5.3257003 -2.3403816 -1.709937 1.387913 2.7226822 6.7158346 2.7760031 -3.8787203 -5.1492524 -1.6564004 5.672679 -6.3232703 9.73942 5.3528843 0.35836613 5.0262647 5.607934 -2.17871 -10.862063 2.912682 10.73613 3.5689101 2.6340396 0.07198654 2.6467311 6.1306925 -1.6967338 0.4248696 1.3148001 3.798706 4.906381 -5.767861 -7.1979985 5.860566 -2.9538922 -1.1281062 1.9328822 -4.8244224 -8.060433 2.6410482 0.2552185 -2.6965616 4.262481 1.750125 -1.8880349 -3.532483 -0.0057358593 0.114747256 -7.55376 -2.596668 -0.52826154 -6.767579 9.6457205 3.0893512 -2.0024295 -3.1006193 -4.341491 -0.32238066 7.579681 -3.075272 2.5002031 -4.321743 1.0479944 -0.22148907 -4.302467 3.2742414 4.360594 2.320973 -3.9894898 -2.8075635 4.688441 -0.10216488 -5.6776223 5.7887526 -0.43831983 2.3600686 8.08928 1.7996336 3.0728588 -3.5052876 -3.1504557 -1.7195832 4.073591 -2.881922 0.03744206 0.72787654 5.656436 -4.5241275 2.5075657 2.3012543 2.259333 4.2214417 -0.5841327 -5.0455437 3.0005636 1.5264083 -1.6130198 5.2992063 3.0957215 3.0606563 7.508167 1.4510548 -1.3910495 0.18085071 -4.094021 2.0607936 6.253225 -9.615527 -5.1534257 -3.5769207 -5.606866 -2.2069483 4.12245 -6.743749 1.3635492 -1.6756397 2.6151853 7.678906 4.9553003 -1.7976171 -0.09740955 1.9386681 -0.76373756 2.7688065 -0.10601917 -2.081391 -1.9909197 -8.864723 -5.987142 3.5887835 -4.2193546 -1.3046137 7.294553 2.11487 -6.173941 -1.0209063 4.0519156 5.7942786 7.289501 -0.428588 -5.8971395 0.014133263 4.420787 -3.5318367 2.270358 -5.7802286 -2.5733547 -0.5722279 -5.100636 3.4103088 -8.21273 -3.211822 -0.6874759 -0.430868 2.48033 2.7260482 3.5191789 -4.3388143 -0.7130281 11.074595 11.716734 -4.278895 1.0206697 3.8892784 -3.0853074 -5.8212605 -11.957761 -5.6540956 -7.1141133 6.0426126 4.3584466 -2.1822433 -2.4013538 -2.4126396 4.262484 1.9777775 1.3636919 3.4070668 8.352628 -3.846526 3.84479 -6.057137 2.2249107 2.4597394 -0.69709957 4.8501935	2-[5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione is a dicarboximide that is 4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione in which the nitrogen has been substituted by a 5-(but-3-yn-2-yloxy)-4-chloro-2-fluorophenyl group. It is a dicarboximide, a terminal acetylenic compound, an aromatic ether, a member of monofluorobenzenes, a member of monochlorobenzenes and a pyrroline.
38884	-0.10453302 3.7796602 -2.8018243 -3.5942833 1.0192838 -0.22921467 -3.835781 4.3874955 -2.7947834 3.6376467 7.3729773 -6.933824 1.6825094 7.876895 3.6621144 -5.759921 1.6138642 -1.2533352 -11.128498 3.5750616 -5.4817452 -4.095003 -1.2010689 -6.1909 -3.5038917 1.2582029 0.37440228 5.9788656 -3.4043398 -5.6641426 1.3008056 0.7544267 -1.1610897 8.658381 5.1371427 5.273494 -1.2636943 6.4000454 0.9882797 -2.375346 -0.037142143 -0.6837706 -0.59661114 -3.0157452 -4.0021944 -0.3553176 5.3492613 -3.6798172 1.7721428 5.875465 3.7655678 -0.15227774 5.4767704 4.7866435 1.8491575 0.40877038 -0.44290456 -2.5911014 -4.0077634 -2.2668295 -0.6384252 -2.6880472 1.7609603 6.5181165 -2.3660078 0.27751452 0.40829122 0.1399687 0.35844028 0.82532674 0.30075026 -2.5423954 -6.9108453 0.1110726 -2.6356888 0.74960387 -3.544325 5.7191925 6.3435707 5.5081735 -1.6652032 -1.6996943 1.4736799 3.8242924 0.4782841 0.48558167 -0.04716123 1.398702 6.9900384 -3.1350932 -2.734413 0.45031404 0.13485506 -0.4017856 0.44734073 2.0362256 2.9421334 -0.30656672 2.4604993 3.111032 -0.6546146 -3.0909371 -4.3430233 1.0785713 -1.283347 2.2675593 1.2653329 -2.1003098 -0.47234556 3.5495791 -8.237415 0.34121022 -6.524643 -5.1022544 3.2308674 -1.8598742 2.099657 4.958239 0.6795386 8.261066 7.0579247 -0.24046272 -4.6036053 -2.3892982 6.3767414 -7.985511 10.828529 2.8358195 -0.5693792 5.812684 8.3 -2.1026073 -8.556206 5.453555 6.5712347 0.8365009 2.1492476 -0.88176715 7.925581 5.290816 -6.127195 -1.7410337 -3.843143 2.511221 5.2512536 -6.046746 -3.3629732 4.9122663 -7.354534 1.193312 4.084913 -2.1367376 -8.015881 1.6069766 -2.4395735 -2.2704268 3.4287384 2.4024787 5.032147 -5.472263 -3.5390499 0.27949113 -7.987268 -1.6479436 4.71032 -3.2810926 5.8543553 6.6528907 -2.5485368 2.1640506 3.3988786 1.8289698 4.2289324 1.6177299 -0.033285767 -1.6278207 6.3971825 4.14629 -3.833006 -2.8446128 2.336722 1.7972418 -1.6659884 0.45354843 4.3084154 0.7703494 -2.2901313 4.42185 0.899603 1.1078298 5.431738 3.7781448 -0.447325 0.11671125 1.6876221 -2.9127665 -1.2545851 -1.025535 1.8953615 0.2382765 0.953184 -5.813937 2.7183676 3.3392835 -1.619433 2.179331 -0.7117736 0.26600635 3.9089768 3.016245 -3.8792062 4.643816 5.390626 1.8677264 3.3370938 3.3079524 -0.24295175 3.2192461 -1.5576019 -0.17597078 -1.8129402 -6.2128716 -6.478559 1.996153 -7.6212287 -1.1165962 3.8519013 -3.6703317 1.5478987 -1.1508677 -0.6413968 5.5650873 -0.117635556 -4.5741153 0.7803235 3.425065 3.0411625 -0.5486144 1.1231949 0.9460001 1.2787306 -2.7389867 0.37536347 -1.8944722 -1.6585746 1.2950584 5.7973833 -0.0038458402 -2.1660862 1.2077143 1.7991443 1.0737795 5.495138 1.933195 -3.370816 -1.2773685 3.8732126 -4.474255 0.13349953 -4.856552 1.7172813 -1.3668551 -4.4708266 2.5580845 -0.96580446 1.8269289 -0.042763267 0.7120116 3.52679 5.2003436 -0.46283633 -2.070298 3.130067 4.8391266 7.524161 -5.1705756 1.4145671 1.1377946 5.129425 -2.6466358 -5.578592 -3.8789022 -2.222751 5.1972566 6.2352376 -1.509152 4.8743877 -1.3606122 4.315255 -0.391874 4.0999146 -0.809522 5.5487986 -3.490262 0.8607109 -6.0405455 0.6355393 3.7978544 0.048127413 1.1038452	Bupirimate is a member of the class of aminopyrimidines that is 2-ethylaminopyrimidine carrying methyl, butyl and dimethylaminosulfooxy substituents at posiitons 4, 5 and 6 respectively. It has a role as an androgen antagonist and an antifungal agrochemical. It is a secondary amino compound, a sulfamate ester, an aminopyrimidine and a pyrimidine fungicide.
25080064	-4.71279 8.008301 1.9154935 -3.067476 0.78126997 -23.954437 -3.27856 2.152607 11.257681 2.7541811 6.646096 -12.983421 -9.387412 19.694878 11.975298 -0.63375133 10.814163 -7.3552427 -32.217068 14.025886 -8.97162 -18.65387 -7.8779664 -9.572661 -5.2396007 1.3698581 -0.20252228 11.804027 -0.8825896 -6.144465 1.5633821 -0.43618187 7.5201216 9.981079 15.465573 3.6656635 -3.704922 9.678842 3.3086383 -2.817137 -10.151714 3.8037353 -3.7608202 -7.1071215 1.9687147 -1.6789947 7.5205517 0.6286653 3.209732 24.26749 10.848397 -2.2103262 9.78422 3.6896245 10.253118 3.5430872 -9.933478 3.080189 -5.3621464 -2.1877692 -0.532086 -8.030649 -2.2259576 4.6323442 -5.0983186 -1.2509423 3.652251 5.9673243 -3.202372 -1.5706131 4.378215 1.18951 -8.099395 4.990502 -2.242058 -10.382523 -19.3941 20.603678 7.4388056 9.376722 -5.488353 -10.590403 -3.3297117 1.693009 5.233747 -2.1634192 5.905833 -1.0832152 15.272055 -8.197351 -2.7818737 -8.434112 -1.439247 1.1797677 2.081628 -3.0531862 8.266877 3.3825212 -4.039231 -1.9227456 7.0221276 -9.33691 -17.446754 -1.4443971 14.085597 5.8132405 -0.6771054 -2.7113173 3.8931875 0.7288962 -10.73682 3.8334434 1.3681747 -2.0918176 19.32385 -12.602111 -2.8661118 1.5650644 11.719267 13.344541 12.57959 3.094487 -14.787529 -6.2024894 11.984125 -21.745968 16.907358 10.7721615 -17.259304 7.585861 1.3950242 4.3889832 -16.769928 11.484432 28.34707 10.686895 2.4176812 -7.8284035 14.539673 19.096638 -10.292639 -2.5365026 0.7986211 8.4137745 27.388506 -10.828434 -7.765452 11.947737 -15.550025 2.0296674 16.749527 -0.68034786 -21.958754 5.4950833 -6.032279 7.916662 20.1713 7.757435 13.868698 -12.719789 -15.530521 2.6306617 -7.308863 -4.6905565 14.915853 -4.432732 32.95095 10.330207 -8.584568 -4.4136252 6.6575155 11.500957 12.373884 -4.996234 -0.71714586 0.58008015 12.471256 8.796627 -5.9187636 3.7240455 -5.439354 -1.1192883 -17.823387 -4.0759606 4.1902766 -6.3661966 -3.1229234 -2.3045468 0.8483826 -0.11528142 11.05361 2.9848142 2.9543455 6.597078 -6.8609567 4.350258 4.7968974 -1.1860372 -1.2501745 -1.6429895 2.7754738 -9.271522 6.820767 12.750145 2.1370416 -1.0443692 -5.389103 -1.497254 3.981832 7.415233 -1.2659867 4.20788 -6.6444464 -2.7982826 0.12952156 7.4768577 -2.14959 5.876324 1.6235508 -9.820611 -0.020885497 -10.448459 -5.371839 4.4525094 -8.2896185 -10.126282 1.4863975 -1.5346692 7.442635 -3.7999163 4.6350064 10.790945 5.73183 -0.72374326 -8.190021 -1.3973328 6.7414236 0.6816404 -10.91001 -7.335867 -2.51294 -9.221089 -7.18062 -0.8579537 9.721338 0.6305935 5.1322546 -6.0106087 -4.217032 -0.6696328 3.5354676 9.048513 -1.4599907 5.575904 1.8633543 6.7611585 3.0759006 -18.23674 -2.7547283 -3.181514 -7.328848 -9.021261 -3.2801735 5.1130276 -7.247199 -2.5581665 5.0937743 2.9409416 7.643718 4.8517203 5.9324226 -3.2639196 -0.6212813 12.587963 21.440714 10.219843 4.219504 -0.23506677 7.697533 2.7954924 -8.740085 -10.702766 -4.0489492 6.386698 12.779086 -12.223365 -1.8221787 -4.192287 17.830423 5.9667554 2.0983377 -3.4617605 21.186188 -3.2349432 5.62183 -15.069805 1.4998347 -5.816257 8.0633745 6.6140237	Petiolaroside is a quercetin O-glucoside that is quercetin attached to beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a trypanocidal drug and a plant metabolite. It is a quercetin O-glucoside, a trihydroxyflavone and a beta-D-glucoside. It derives from an alpha-L-rhamnopyranose. It is a conjugate acid of a petiolaroside(1-).
9576916	-2.0357325 7.507401 -4.564063 -3.9105155 0.4075375 -10.04867 -8.372956 3.1217053 -5.446332 4.7012177 5.4886003 -10.516534 1.6565118 6.0138855 1.2857243 -2.8109853 4.117238 1.0559211 -13.18735 6.497262 -4.3881726 -1.972142 -0.9621625 -9.361522 -1.6777722 -0.5822412 -1.4902184 10.297639 -5.212485 -6.920662 -1.4997841 -1.4705552 3.1737695 7.089727 1.9253358 4.7813077 -3.3489769 4.698648 1.3857075 1.9900328 -3.5181713 6.372898 -0.7631582 -4.58517 -3.9710693 -6.3207154 6.1088634 -2.5842123 -1.582701 6.7603874 7.8130264 -1.1644213 4.5226307 4.7420864 0.49308434 -0.8320951 -3.1792934 -7.280715 -6.9311285 -1.7528867 -0.8724994 -1.3661042 -2.4685001 5.3355627 -2.6234536 2.0009556 2.3852108 2.7851 1.4227538 3.5445702 1.0121897 5.0027404 -5.1216793 2.3448286 -1.5028255 -3.8102376 -9.775265 9.309844 6.559464 11.296185 0.027362093 -7.5016603 -0.9366375 3.9103985 1.0656828 -2.6030486 0.92836213 -1.388218 11.43495 -4.5407443 -3.0476563 -5.1805916 0.31096035 3.5342193 -0.24086319 2.134099 2.0282252 -3.5298252 -4.0986066 -1.218521 -1.8969978 -4.8561063 -9.184891 -4.6041613 7.0509634 1.9763786 1.0961187 -10.273229 -0.5458071 9.430831 -5.133968 -5.1444416 -8.695797 -1.7826444 9.42824 -3.4552112 6.382525 1.4499574 1.8059746 5.5260754 3.555136 -2.908294 -7.593633 -2.5011404 10.2916765 -11.493057 11.356375 7.68998 0.47275952 5.0468817 9.294356 -1.4495969 -8.138294 7.766474 8.055242 3.3458695 -1.4935011 -1.0966451 5.410898 7.5181174 -2.8709743 -2.733243 -1.8926773 4.1150985 14.101459 -7.5855412 -3.2983356 6.5858116 -8.763476 3.4339442 9.99555 -3.088141 -13.412347 1.1637115 -2.237698 1.0502888 8.164919 3.426495 6.6317315 -9.700889 -8.26509 -1.125375 -6.5283303 -3.87741 7.9681582 -5.8763294 16.092436 8.998704 -8.675459 -3.8544128 0.3980242 2.4156392 7.516839 -0.7370398 3.4797208 -5.064261 7.0589046 4.347532 -6.224711 -1.5478768 7.5509653 -0.12625682 -7.076475 -3.0541952 6.1394167 -0.74324125 -8.176178 3.2253335 1.3836169 1.2086369 9.717186 0.030644067 1.9360273 -2.867933 -7.5663714 -0.4037786 6.2636924 2.0160284 0.29932356 -0.14953186 -3.224636 -10.410545 2.2365031 6.558887 2.7489288 2.309666 0.8756844 0.3439723 6.6308837 5.7334185 -1.8049804 7.0646744 3.1755178 -1.746819 6.989765 4.3017616 -3.7381442 2.1732137 0.70725584 -3.012043 4.9122148 -10.131232 -9.053094 -1.683821 -12.428985 0.87822294 6.065684 -3.5097408 -1.748145 -3.09639 2.6157062 9.695177 -0.8587916 -4.860962 -3.061667 3.8728619 2.1493378 -0.9417734 -0.62823963 -1.8161918 1.5153058 -4.5470448 -3.5620768 0.7964269 -3.7614264 -6.9604254 5.886698 -0.3422541 -4.0610504 3.1074057 4.9539537 4.720851 2.2021148 -0.6850973 -3.8784428 4.4263144 4.914118 -7.605642 -0.15297912 -7.941817 -2.3447254 -6.3534408 -7.846611 3.0353315 -6.128402 -1.4614967 -2.7614894 2.4231992 2.561072 3.6905513 -0.29898852 -2.810995 2.79706 8.126071 12.061026 -4.786751 2.4118645 3.172868 1.2595046 -0.57728064 -11.534869 -10.264669 -6.2626534 6.27881 5.188162 -5.2787833 5.378022 -1.4463451 7.9168 -2.4450512 3.31907 -1.1310778 11.383675 -3.9946184 3.4801927 -6.8921475 3.2814257 -0.26366568 1.3033116 9.966122	Lefradafiban is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the 3-pro-S-hydrogen is substituted by a 2-methoxy-2-oxoethyl group, while the 5-pro-S-hydrogen is substituted by a ({4'-[N-(methoxycarbonyl)carbamimidoyl]biphenyl-4-yl}oxy)methyl group. It is an orally active prodrug of fradafiban, a figrinogen receptor antagonist. It has a role as a prodrug and a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a member of pyrrolidin-2-ones and a methyl ester. It derives from a fradafiban.
54748217	-12.624181 24.089897 1.9461803 0.7400035 0.6762774 -82.79051 7.2042317 4.0757174 41.315903 16.285568 7.230992 -20.624733 -32.572437 21.695051 26.150871 -17.250078 13.145562 -27.636234 -85.897026 45.741665 -31.170788 -52.605053 -33.475315 -22.869812 -27.580547 1.7904092 7.4178104 26.799603 -8.747674 -16.590786 0.24653184 -4.6337857 10.235135 40.97005 50.479473 10.574106 -18.475807 40.01711 5.0724835 -1.6493038 -34.986324 21.62441 -0.70267695 7.081562 -17.02887 -3.6144693 4.956831 12.6121435 -11.7523575 74.69742 26.533028 -2.697871 40.784485 18.151056 47.3047 11.42309 -25.153263 34.132523 -15.936663 -12.097895 21.684435 -26.128561 -0.71829444 21.002909 -36.109608 5.830931 20.831562 15.739227 6.414188 -17.094776 10.087077 8.634526 -33.6355 11.55088 -4.967741 -31.266636 -69.34247 47.56491 11.521735 26.021795 -27.007826 -30.921862 -17.500187 16.437685 19.412186 -15.120862 9.898174 15.608281 31.629713 -9.716729 -4.98146 -2.5551496 -11.746396 21.636244 -8.281822 -15.787404 41.983894 -3.2485876 -2.593587 -9.065747 19.724 -4.2963023 -53.514767 1.9662385 29.760683 12.166671 -13.999825 -9.736001 5.4592915 16.639618 -40.915276 19.342089 11.385391 -8.128922 45.56167 -26.459593 -8.724079 25.007668 29.919384 40.908745 36.486183 11.008133 -41.05574 -28.950336 32.451195 -63.627728 67.037056 23.720663 -41.57292 28.81648 5.4200745 8.964774 -41.232117 61.421066 70.12006 15.978022 26.059336 -15.208406 54.004147 47.92098 -31.060198 -5.2808166 6.7508554 11.659668 84.27866 -30.478603 -30.369537 56.165314 -35.955288 4.009366 34.3024 1.8893878 -18.87289 3.3730428 2.6677191 23.028992 64.79415 26.67245 64.16134 -12.067617 -63.985916 3.1502075 -35.959324 8.63379 17.744095 -14.594622 98.76629 26.057594 -48.6451 -8.255042 37.0549 40.297665 34.49534 -5.0957756 -12.20956 5.399939 55.358833 52.265102 -12.466619 -7.736615 -32.09011 19.838507 -41.52796 1.7163924 9.368868 -1.1743807 5.03639 -22.489624 16.480415 -1.4741143 28.800543 24.29543 21.28942 28.511227 1.5412357 11.95505 20.658508 4.3551526 3.0995438 3.776458 -11.648694 -21.077694 27.871157 54.562523 19.075201 5.706171 -3.1414568 4.8784122 2.9484458 35.754166 -1.7305388 -10.331217 -27.218279 -12.711955 -5.3266697 28.227894 -8.259179 -11.230476 11.20608 -19.152401 -16.451103 -2.4776902 -17.525743 33.75692 -14.875316 -38.031784 -30.858534 23.642372 17.461569 21.051378 2.5237238 25.496727 8.812808 5.4404535 -6.389658 7.180734 40.582375 -2.6715496 -56.02969 -23.68267 -9.055472 -6.226393 -4.286554 -3.2836192 19.11447 2.997088 18.517286 -30.04626 -15.63406 -13.099279 12.6671505 16.897346 -18.217665 20.249378 8.333165 26.80574 4.584884 -52.361645 -14.838941 11.834829 -18.253218 -24.426672 11.434428 -3.8196542 2.0819662 -22.51751 22.19445 23.595146 29.7845 -0.71215105 4.670071 -3.4940698 6.669824 20.272976 58.104652 38.888573 -7.130527 -25.389868 29.431034 15.38626 -11.135278 -11.56447 8.199609 14.530391 44.57108 -40.080326 -8.540668 -13.474618 49.44872 12.675712 33.1212 -34.7927 64.0087 -11.303038 9.571606 -53.28688 -11.726386 -18.636433 39.157005 15.643746	Alpha-Delta(4,5)HexpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpUA2S-(1->3)-D-GalpNAc6S is an oligosaccharide derivative that is an octasaccharide derivative consisting of an irregular string of NHAcetyl-substituted and O-sulfated monosaccharide residues with a Delta(4,5)HexUAalpha1-3GalNAc(6-O-sulfate) disaccharide unit at the non-reducing end. It has been isolated from a partial chondroitinase ABC digest of a commercial shark cartilage chondroitin sulfate (CS-C) preparation. It has a role as a mimotope.
5280352	-0.40845817 13.104017 -10.318707 -4.0908637 -10.439914 0.6079544 -7.038045 5.962788 -1.1262445 0.10848221 3.2550921 -12.137842 12.651768 29.425331 2.0057995 -7.8166165 14.91215 2.971659 -19.286516 4.7594705 -4.0916004 -5.7943177 -1.430378 -14.840947 -7.6218357 -2.3844755 2.5708518 14.407316 -10.214722 -6.549575 -6.376645 -0.44943646 6.5264115 11.624472 9.53173 13.569579 0.9314995 7.7906647 -2.5697124 2.1557958 5.225874 -6.6180897 0.013853788 -15.37957 -7.7151423 -2.3083677 3.5613732 -0.71807957 2.4945683 1.7447613 10.718084 -3.2141757 7.136948 16.985558 -0.6692367 -1.7997448 -1.6790795 -9.532356 -3.2331061 0.12377107 -2.1449425 -1.6172805 -5.6197176 12.243226 -2.1910732 4.0171256 -0.6902801 10.62057 5.093965 -6.6639943 11.951891 6.7027173 -13.181883 -10.042127 -3.2922752 -4.911017 -13.149625 16.268272 20.215233 18.595352 3.0379834 -10.405402 8.200523 12.708518 -0.9362541 1.1110334 0.32914364 -0.32325515 10.346905 -10.869577 -10.614797 5.32593 8.983489 -0.06391187 -6.054101 8.25273 2.438882 0.60304904 -5.0129786 2.866131 3.8098943 -16.512848 -17.491009 -7.783671 1.4293365 2.877189 7.802472 -6.017426 3.6168113 1.3103762 -3.0856476 -2.9162223 -17.911636 -9.580332 0.7229644 -4.231764 2.948534 -5.1721253 4.940965 15.77974 10.895214 -2.674365 -12.786072 -8.026744 11.371468 -18.10776 15.027531 -1.9441962 1.3663388 9.327593 12.874359 -12.507684 -16.482594 -2.2860827 22.19304 0.7876616 3.3660312 -0.33631706 20.477137 17.705503 -7.2473297 -6.095134 -3.3462615 12.8551445 13.646152 -10.676044 -4.5498867 8.192561 -12.826945 1.8806858 1.85174 -2.2915688 -40.32234 4.656634 0.546108 -8.6191845 9.964574 12.389289 9.007862 -14.756533 -5.6904964 12.0054865 -8.668485 -7.6326942 9.864333 -3.201592 7.4747314 12.450869 1.7601013 -0.40364906 -6.5098214 4.787813 6.3785143 -6.2688785 1.7667854 -3.8177211 12.698698 4.074619 4.0602117 8.174342 8.08481 -5.8770375 -6.5148096 -9.136357 11.741934 -13.6725645 -20.461786 9.660256 7.748289 0.42837209 19.62917 14.477118 -0.15642229 -6.755511 -6.756063 3.7088475 8.187107 -7.612628 3.667251 -1.7702317 -4.7265134 -10.040676 6.8671207 5.5260286 -6.7090282 0.22958663 2.0473316 -13.906094 11.934199 0.73931605 3.4372406 19.27013 11.144591 -2.041295 15.182184 -5.8359685 3.8784924 1.6119192 5.3373795 -0.7366469 0.39946684 -7.83598 -11.353442 3.5368445 -22.898342 -2.4847894 10.14138 -10.9645605 1.2505565 -10.566882 1.2678908 8.935107 7.879345 -13.798557 3.2937267 -4.926143 8.262168 -2.381559 4.7757807 -2.5060387 5.908883 -10.36461 -5.41463 -6.9527264 -1.3570448 -4.1406097 5.974111 2.5334594 -1.1314564 5.8205748 11.181826 6.697129 -1.0355086 2.6116955 -1.7265848 -0.7276521 15.791355 -10.785025 -2.8362522 -14.487787 2.359719 -11.379945 -14.181343 0.5865005 -17.73199 9.621741 7.090361 -0.7011068 1.8822757 3.8821192 -3.5526493 1.1708896 8.047923 13.825932 -1.6695745 -4.536952 6.6014977 15.725973 2.8001628 -12.465956 -22.499245 -4.7732844 -12.528342 5.0036683 7.955872 -6.382637 -2.6480436 0.9469792 14.57169 -3.2405562 1.7639408 3.0097556 14.425749 -3.344794 2.7972426 -3.5541332 6.3598948 2.2617812 0.8998026 6.1935735	Bilirubin IXalpha is a member of the class of biladienes that is a linear tetrapyrrole with the dipyrrole units being of both exovinyl and endovinyl type. A product of heme degradation, it is produced in the reticuloendothelial system by the reduction of biliverdin and transported to the liver as a complex with serum albumin. It has a role as an antioxidant, a human metabolite and a mouse metabolite. It is a member of biladienes and a dicarboxylic acid. It contains a 24G7 epitope. It is a conjugate acid of a bilirubin(2-).
25203694	1.9996605 6.787014 1.0473038 -0.36278132 -0.2585052 -8.476925 -0.71594864 2.0947378 3.9537463 3.2234132 2.393496 -3.2006536 -3.4102118 5.2612057 0.5040797 -1.0495493 3.2227807 -0.93307674 -9.899517 4.8308196 -5.0134754 -7.7082906 -5.325937 -2.2788181 -5.5991573 2.2455413 0.20131588 4.549986 -0.44725162 -3.0199513 -0.5890644 -1.4579412 1.8727078 4.235925 7.858555 1.2813706 -0.54321146 4.0123243 -1.564224 0.136667 -5.686281 0.8105321 0.16040577 -1.1836957 -2.7586615 1.2456266 2.6852927 0.03737017 -1.7806975 4.123819 5.86663 -2.237042 4.8488483 1.1248212 5.8263254 -0.02889081 -1.355747 1.0505195 -3.9051206 -1.497055 2.481891 -3.362154 -0.19799006 3.53256 -0.5584446 -0.37654263 1.9845092 2.7882767 0.8083103 -4.0129075 0.2567046 3.2889988 -3.9623458 0.5787116 1.5008235 -2.1020339 -6.68423 4.817945 1.0179324 1.0299951 -2.0258782 -4.927342 -1.6204803 -0.3299806 0.03846439 -0.8131598 5.1662927 1.178601 4.785637 -2.7374237 -0.29372102 -0.12995917 0.79308355 -0.31402564 -3.2223432 1.0140629 4.848929 0.9464251 0.81007284 -1.9693315 3.8367581 0.236073 -6.383486 -1.2043873 2.5507102 -0.18974476 -0.20395663 -0.7751218 1.8237257 3.796116 -5.2081747 -1.183665 1.0794492 -0.2635787 7.7980595 -1.9486244 -1.0017748 -0.8111092 5.0523796 2.6410775 6.0520372 -0.25693753 -8.575536 -1.6539625 2.976675 -7.677047 7.6540594 5.340166 -3.2161794 4.9325786 2.027454 2.0950224 -5.342818 4.345803 9.75142 2.7022564 6.8491073 -0.44259298 6.3871512 5.907588 -0.59123296 -0.09966827 -0.20738818 2.7478433 7.9146276 -2.83628 -1.7039793 7.5457387 -4.4107466 1.399146 4.8347583 1.4136571 -7.3853383 -1.3258339 0.020081386 1.9704438 7.8995976 3.585047 6.437681 -2.5527017 -6.4597816 2.8133147 -5.175886 -1.5731387 1.029243 -3.8139176 9.9791155 2.1449673 -6.270189 -0.6758812 3.170411 5.807522 3.62374 -1.8944352 -1.1623052 -1.0715355 4.7442484 4.6545787 2.5428574 1.0790732 -2.9473934 0.9198095 -5.0292234 -0.87759817 0.9760097 -2.7849853 2.438849 -2.2077532 1.6940596 -0.08142559 2.4258368 5.1568284 2.4153626 1.4731327 -2.2002254 2.9231791 2.458556 -0.15048936 -2.3156216 0.26225042 -2.4958115 -2.9226103 4.0169725 5.7901673 3.2522023 2.6927521 -0.10704235 0.74413025 2.489049 4.935928 1.5781174 -0.50343937 -2.0668106 -1.1600871 -2.080414 1.5091989 -0.64952636 0.5862312 3.4910343 -1.668007 -1.218328 -2.8341382 -1.5805751 3.9318151 -1.2987492 -5.807488 -2.647783 -0.53459895 -0.18000829 -1.7880892 0.40982717 1.9017959 1.461597 1.5267141 -1.2942429 -0.6778736 5.2923627 -1.5910465 -2.3317711 -2.0200632 -1.3050376 -1.7813448 -2.1757555 -1.138098 4.9702024 0.020645872 -0.1824745 -0.085988685 1.1288124 -1.7881161 2.7315087 1.1699437 -1.8889909 2.2721334 1.8231564 3.1505785 1.3474675 -6.1725183 -2.2440557 1.1669067 -1.8739152 -1.4845477 0.22882552 -0.46203837 0.49793547 -1.9003494 1.961014 -0.2949913 2.5918865 -0.85809374 0.7321433 1.6427857 1.642771 -0.80129564 6.526976 5.03239 0.7240684 -5.4178653 1.3382964 1.4702342 0.19984987 -3.9965968 -2.7534108 0.32677567 3.9009676 -5.432997 -1.3641458 -3.1953325 4.1712823 1.8222214 1.6795142 -2.3916593 6.6704774 -1.5506735 1.1321054 -5.05447 -0.961528 -0.71238536 3.6394923 3.5635376	Validone 7-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of validone 7-phosphate; major species at pH 7.3. It is a conjugate base of a validone 7-phosphate.
193090	-0.02256912 1.9832481 0.67610675 -1.3697418 -1.4891927 -2.0551267 -0.72909987 1.2958447 -1.6484427 2.4477692 2.1859663 -1.8309405 0.3670811 0.2921669 -0.13563868 -1.7461009 1.9606985 0.29686183 -2.9848084 1.1499109 -1.1988707 -2.3582418 -1.5228673 -2.2943854 -1.6847233 0.74372053 1.7386373 3.2869637 -1.2456857 -2.2362266 -0.97511756 -1.5842732 -0.17686857 1.7969105 2.9371097 2.2015948 0.12125703 2.178268 0.117686674 2.1469517 -0.48796353 -0.8172303 0.7109679 -0.40916538 -2.208836 1.378472 0.42280978 0.44169617 -0.9132089 1.3586365 1.6495246 0.23700781 1.2146121 0.80058724 0.61055064 0.00824669 -0.64234924 -0.37204647 0.11448037 -0.6471476 -0.26937336 -0.69364655 0.37079287 1.613148 -1.3481044 0.82310945 1.0822483 0.50426316 1.5836921 -1.5147241 1.2734818 1.7972369 -1.504454 0.4378974 -0.8526253 -0.80551964 -1.9014919 1.7636111 0.4510076 1.2157172 -1.5755907 -1.8033997 -0.25191206 0.9703806 0.84094435 -0.46665728 -0.7139636 0.39039916 1.9295158 -0.834111 -0.19459625 1.2563709 1.054289 1.1381998 -0.6684128 -0.08821535 0.5806872 -0.47251514 -0.8578383 -0.33840257 0.83733296 -0.21524331 -1.920708 -1.3941715 -1.42411 0.3624453 -0.66716206 -0.20024604 1.2407435 1.2008667 -1.8664212 -0.46478346 -2.530797 -0.8460987 0.19559193 -0.42144278 -0.32039875 1.6706147 0.19145444 2.4955304 1.7954502 0.4560063 -0.6267395 -0.53113884 0.5788096 -2.8132195 3.1017597 2.001805 -1.031707 1.0406526 2.1310086 -0.5131159 -2.1515133 1.353463 1.7541482 0.15572245 0.42817947 -0.3796629 4.3239617 1.7110602 -0.8168279 0.4527071 0.11355369 2.3728757 2.3455124 -3.47143 -1.5110432 2.1679652 -1.4007587 0.49430668 0.7567477 -0.10184402 -2.4310627 0.0026300699 0.4433909 0.3771958 1.9921111 1.4975569 3.5868523 -0.908092 -3.9257085 1.6335537 -0.1770708 -1.6256163 1.2265826 -0.7057229 1.9770176 1.9735253 -2.0420835 0.69566685 0.38387764 2.2705348 0.4432801 0.19108221 -0.8017537 -0.2186479 2.778507 1.8763616 -1.3248882 -2.2313793 0.88853884 -0.9116176 -2.661431 0.61635756 0.96511143 0.06959011 -1.201403 0.20158441 -0.060270987 0.427056 1.9055109 2.8050592 1.172581 0.023311436 -0.34043792 1.3602315 2.010123 0.70586324 0.5238726 0.46293455 -1.6661054 -0.59176487 1.3699343 2.0994134 0.47961152 -0.34681815 0.44182253 0.40030128 1.4181323 1.0761454 0.0019003041 0.7278998 0.86518836 -2.1395707 1.0555089 -1.4024917 -1.0450616 -1.139367 1.8262342 -0.6238872 -0.46345213 2.4967263 -1.9680649 1.8287143 -2.311131 0.8138145 -0.8563276 1.5049449 -1.0573858 0.6096164 0.35277238 0.3198747 -1.0452789 -0.9631708 0.36183894 -0.08135322 1.3417581 -1.2031292 -1.3784587 -1.0421262 -0.5665959 -0.18135393 -0.043557137 -0.89984566 0.79374164 -0.14599292 -0.7636188 0.5742963 -1.1712731 1.3146125 2.113683 0.39813012 0.017773405 0.5142232 0.57747984 -1.2925553 2.0770843 -1.3596596 -0.67321277 -0.7818036 0.12162148 -2.69829 -0.4791296 -1.1177174 0.06568996 0.80011815 2.4290712 0.05534207 1.7066612 -1.1574851 -1.2028841 0.15812916 1.213277 1.0113848 1.0472069 2.1967893 0.032698903 -0.4376171 0.35205546 -0.55928254 -2.810663 1.2178775 -0.6371752 -0.5351893 1.7629931 -0.48050952 0.0034381747 -0.29421115 2.0434954 1.6208735 1.579798 0.14900275 1.35532 -0.014842346 0.07881735 -1.3445941 0.39149705 0.21354547 1.7809396 1.355037	4-hydroxy-2-oxobutanal is a 2-oxo aldehyde that is 4-hydroxybutanal carrying an oxo group at position 2. It is a degradation product of vitamin C. It has a role as a human xenobiotic metabolite and an antibacterial agent. It is a 2-oxo aldehyde and a beta-hydroxy ketone.
443566	-3.8084776 4.6151366 -2.3858247 -0.54337966 -6.024855 -13.569704 -1.0049392 -3.462514 10.620077 6.455347 1.8781991 -3.9140148 -9.273901 16.913166 4.6519876 2.6830037 11.931728 -4.6685915 -26.242464 10.39781 -6.82705 -19.862587 -10.660588 0.05440893 -10.415083 2.1684883 -2.71705 12.331357 2.7096872 -8.929065 6.3871174 -3.014732 -0.729098 9.802901 20.438347 -2.5248375 -5.4392724 9.986369 -5.4331985 -3.3531408 -10.087869 9.808263 2.5805886 -5.630335 -0.9718746 -9.64528 -0.059991714 2.2680438 1.581836 17.832144 8.848463 -7.9076276 10.803466 -2.17308 11.832129 5.8411455 -7.341266 10.332417 -5.9692883 1.49661 4.588373 -4.198314 -2.011336 15.464157 -6.396455 -2.5024915 7.495159 11.119033 3.8342512 -8.312403 -6.755959 2.3861465 -15.085998 2.9544232 3.2071452 -6.67927 -16.123566 15.405423 2.5707655 8.801716 -12.811625 -2.3098907 0.897144 6.9650793 4.5384254 -6.566899 7.9994497 -7.0336423 13.83498 -6.415655 -3.6113822 2.2684035 -2.6649363 2.036256 -6.7327724 2.6672912 5.1708417 6.096754 4.7386565 -7.5690327 8.882283 -10.041887 -11.774201 0.9049802 12.834738 7.7249947 -2.0223975 -9.094992 -4.5191708 8.444436 -10.059068 3.8043442 1.8982301 -4.3318253 16.097897 -11.015185 0.5013999 4.3225217 11.567607 5.6239543 4.8222394 4.6842213 -8.353831 -3.0108128 10.334408 -22.61459 20.757824 4.8568325 -12.688101 11.029149 2.5741968 3.5356 -17.228123 15.672248 23.400417 5.099123 6.8010254 0.18273997 12.984506 17.399944 -5.273946 0.00031802058 -3.199385 1.8385835 11.804278 -3.6249046 -8.3075905 14.0763235 -14.647644 -1.2422354 2.7988205 3.8638177 -14.317057 6.256051 -0.49525976 -1.2989404 17.424133 5.144607 14.732638 -10.803566 -15.520039 2.905962 -6.8397336 0.24097368 1.4522206 -1.6689702 25.262754 12.314827 -15.153789 -3.8865447 9.829966 15.284283 3.8854852 3.1909473 -7.903371 -4.616439 5.0025926 11.606935 -1.9771681 1.366605 -10.88881 2.084529 -11.24732 -0.90241134 0.4761509 -7.8546634 -2.0259624 0.1617859 4.274953 -1.3281324 5.9042783 5.555732 3.7174275 4.15459 6.7583146 0.54037255 3.4965372 -1.4120833 2.3003874 5.6183515 3.076623 0.33307344 5.271593 16.698584 4.817361 3.151586 -0.11294378 0.048765704 0.8916086 5.912993 3.6674333 -3.6399226 -4.058106 -6.9931765 -3.9984362 8.361098 3.5676875 1.6923857 -2.0562677 -3.480959 -0.13956603 -8.373654 -0.3846354 5.8878317 -4.4996667 -11.121417 -9.490646 2.18721 4.4881754 1.4875642 2.7859364 2.947267 5.2118235 -0.09840864 -2.9988332 1.1830668 5.7879934 -0.8185955 -11.442683 -9.237994 -6.2867765 -3.1621833 -6.5613647 1.2642179 4.388611 -0.47953567 3.5240629 -2.8847077 -2.503137 -12.099931 7.720031 1.756947 -5.477588 10.0090065 4.480073 8.96919 4.5691676 -12.494325 -3.0766177 5.2863913 -13.288291 -0.9632939 -6.6706696 -1.3340535 -3.5820088 -1.5577904 4.01162 0.49909744 9.683918 1.2792989 2.20957 -7.159457 0.771301 0.85707736 11.908047 3.5405736 -0.83447635 -2.3526204 1.25505 2.4984734 -10.484456 -5.87185 -0.69374454 9.453326 3.7449481 -10.740126 -9.210024 -5.215255 13.410111 4.061919 0.039234273 -9.928479 19.188477 -1.4432766 -2.6767204 -17.352861 -1.3249707 -7.18625 1.0258083 8.477472	3-O-(alpha-L-oleandrosyl)oleandolide is a macrolide that is oleandolide having a 2,6-dideoxy-3-O-methyl-alpha-Larabino-hexopyranosyl (alpha-L-oleandrosyl) residue attached at position 3. It has a role as a metabolite. It is a macrolide, a glycoside and a monosaccharide derivative. It derives from an oleandolide.
637514	-0.76296604 1.447789 0.095620245 -1.5479012 -1.9248065 -2.7916214 -0.7051183 -1.0109907 -0.13873097 -0.085004225 1.8942182 -1.9727517 0.40661818 1.2628918 -0.23393504 -0.070739895 0.255795 -0.7893034 -3.3051658 2.2261372 -1.1470425 -1.3607541 -0.028064191 -1.5975593 -1.8454188 -1.2810006 0.1901846 2.2034628 -0.5460343 -1.4271221 0.84497535 -1.231173 -0.9324552 2.4699433 1.7536653 1.4901247 -1.2357093 1.3547516 0.26358575 1.0653546 -0.1486699 1.2142106 -0.82946974 -1.0195687 -0.8899689 -1.4801648 0.21835265 0.21235085 0.50554657 2.1529348 2.0731943 -0.17684492 0.2671431 0.93065554 1.140862 0.3343207 1.2148257 -0.1269685 -0.59364575 -1.0845295 -1.1077324 -1.920352 0.64056146 3.1127956 -1.1711636 0.20326993 1.4790692 0.84236896 0.48151535 0.72737163 -0.4250035 1.930011 -1.96968 0.031672142 -0.9760728 -0.75250125 -2.6084197 1.7660048 0.22798896 2.7081625 -1.8559715 -0.68017983 -0.57685345 1.4804231 1.3305031 -1.9672425 -0.49219418 -0.026040047 2.7635367 -0.2377262 -1.261869 -0.11525944 -0.0030790865 1.5764906 0.079450436 1.7280889 0.7089847 0.5204985 -0.24691044 -0.521562 0.8054045 -1.1352253 -1.0554008 -1.4122336 0.18694377 -0.2008731 -1.0770072 -1.2903438 -0.8982199 1.4486476 -0.5026449 -2.076932 -2.1436155 0.22883414 0.67869365 -0.1422013 -0.19081749 1.0472926 0.5095646 -0.067091405 0.7228988 0.69611937 -1.0530815 -0.17079093 0.736436 -2.1410453 2.9349732 1.4024134 -0.21101072 0.66173464 1.9247305 0.26547486 -2.7732193 1.8954884 1.2020639 -0.041448027 -0.541655 0.9329156 2.946161 0.92651826 -1.3710314 -0.120767206 -1.8340752 0.21449915 2.5348823 -3.134427 -0.94659644 1.1326745 -0.68627536 0.634655 -0.21101671 -0.00736622 -2.9113638 1.8856368 0.5226863 0.18823321 1.051617 1.3315487 2.1381266 -1.5615964 -2.4422176 0.17313863 -0.026636362 -1.5340917 0.19070151 -1.0657767 3.6636946 1.9910316 -2.1550393 0.49510944 0.36552882 2.6191075 0.18239583 1.0873632 -0.44292116 -0.88135004 2.4801147 2.9314024 -1.4809561 -2.5714846 0.70825464 -0.15346017 -1.4511608 1.0504448 0.8541815 -0.24984874 -2.0242777 1.3131739 1.0739844 1.4159218 0.9125297 1.6768194 0.9967561 -1.8144743 0.48733357 -0.5517651 2.155517 0.29232103 0.34031 0.2856415 -0.6730704 0.85866934 1.0226954 2.063882 -0.11812246 -0.010733269 0.9351553 1.0191458 1.4148954 1.3683771 0.7743945 -1.1437492 -0.44350708 -0.49100304 -0.003673642 1.337772 -1.3048776 0.4755059 1.3879493 0.34470308 0.23839979 0.27334577 -0.41114283 1.0576351 -2.9765437 0.09009282 -0.26192552 1.7039675 -1.4711081 1.0133274 1.6189108 2.0122428 -1.61814 -1.2740108 1.3144838 0.2419743 0.34320155 -0.3362033 -1.3627987 -0.72787553 -0.22676559 1.2214191 0.7383481 -0.5856804 0.5720759 -0.8001603 -0.7877601 -0.48424208 -1.4737304 -0.36354345 1.034317 0.16900027 -0.16734096 0.118781395 0.1035376 0.23326048 0.040050685 -0.5445798 0.26151296 0.93105716 -0.029773608 -0.96350133 -0.93907654 0.18284595 0.51278627 0.65308976 0.34033775 0.17689863 1.1784134 -0.8906707 0.4845612 -1.3751833 0.1932214 0.9104812 2.063368 -0.16339915 0.48974985 -0.478077 0.5779948 -0.45934808 -2.6736236 0.30595702 -1.3126422 1.7559359 2.24272 0.013745993 0.62110615 -0.0644405 1.1048917 -0.42624706 2.4610138 -0.09386109 2.7147763 -2.764414 -0.8583198 -2.9758637 -1.178302 -0.43194854 0.5870787 1.8615797	Methyl (R)-lactate is a methyl lactate that has R configuration. It derives from a (R)-lactic acid. It is an enantiomer of a methyl (S)-lactate.
10180	1.1600571 6.319799 -4.1497245 -3.5418317 2.7157102 -3.0817575 -7.0234485 4.268039 -6.2581024 4.618185 6.840854 -7.349049 1.9447474 8.57059 3.7939184 -5.186343 4.4078836 -0.25386393 -10.542779 4.209201 -4.8986225 -4.318532 -1.5024827 -7.254994 0.27626935 1.8160181 -0.3658109 6.295536 -2.1450045 -7.4024568 -0.48063672 -0.32005835 0.82304406 5.87224 2.1042948 6.0009255 -0.7899685 6.542937 -0.15420946 0.8813848 -1.6673095 0.074766174 0.5694977 -5.1796827 -1.7118621 1.1916201 8.0281 -4.780428 -0.48737445 3.2535655 6.53057 -0.840183 3.5118072 5.836451 -2.4336782 -2.5058336 0.4968538 -6.1575913 -4.8153796 -1.992243 -0.6129639 -0.44574213 0.9097864 3.6532254 -1.8813183 3.172228 -0.5545584 1.6432052 -2.8954961 2.3862255 0.022399604 -0.64301753 -4.0991354 0.4074828 -2.3321946 -1.7807897 -2.5064785 5.701603 9.418469 6.2498293 0.5463159 -3.560588 0.5421011 3.0650902 -0.82248783 -0.034823254 2.2122438 -0.22980224 8.918197 -3.3698416 -2.3857715 -2.4677734 -0.93347144 0.90154606 -0.09103297 2.7532518 1.2084974 -0.46607324 -1.4668694 3.7317257 -2.7241094 -6.31254 -5.6903477 -0.28252965 1.6393106 1.9704593 2.8324425 -4.610231 1.2116865 3.8023314 -6.40373 -1.687489 -8.19658 -4.426093 5.9144144 -3.0970716 2.7936292 4.4173117 -0.2638422 8.557808 5.180623 -1.7447467 -5.614537 -1.5255994 8.741425 -10.038049 8.132489 4.4490805 0.069293715 5.708698 9.173711 -1.6600264 -9.274436 5.1657 8.705665 2.500234 -1.0244932 -4.712363 3.2297034 6.869343 -4.6950593 -0.433226 -2.5470648 3.7156236 8.254551 -6.536684 -1.4019264 4.000859 -6.615898 1.2836224 7.541872 -4.8720245 -11.073513 3.5419884 -4.104847 -3.109937 4.618348 1.3184049 2.5254982 -8.566214 -2.4488554 -0.6273641 -9.245648 -3.4535148 8.746609 -2.6524162 8.6960945 7.6658106 -3.361924 -1.5627552 0.72885245 1.1424665 7.4345407 0.6550621 1.9072051 -3.7500525 7.796891 2.794498 -9.271319 -1.5878614 7.3596473 0.551299 -5.6955175 -1.9487665 4.071989 0.48810405 -5.9770217 5.6458697 -1.8601038 -0.057665028 7.169187 -0.051602338 -1.4100909 0.10371438 -3.5948386 -3.354745 1.1007417 -0.31484878 -1.3406258 -0.5949028 1.5929477 -10.273045 0.818221 2.738917 0.36273038 1.0439174 0.9208081 -1.8926066 4.8304133 2.814694 -3.8494444 9.033716 5.6518445 2.6320724 5.8082457 2.183918 -3.451622 3.7976894 -2.1194286 -3.6221511 0.5568148 -7.0232162 -6.6006217 -2.1803946 -8.412747 -0.33584118 8.625239 -3.1518152 3.112491 -5.550284 2.443845 8.547686 0.7818956 -4.4271774 -1.2887628 1.8697958 -2.8913987 -0.42857504 2.9226534 0.5641775 1.4968389 -5.244624 -1.3005773 0.34571365 -1.4443859 -2.208194 6.459708 0.19422579 -5.039034 4.8550367 3.165291 4.049738 6.123277 -0.90391797 -5.309613 -2.1516535 5.153881 -3.5090108 1.6598895 -9.116487 1.8812428 -3.46188 -6.9858356 3.6635478 -3.1404347 1.8246949 0.48153633 0.5204699 3.155317 6.33252 3.2961645 -2.1732576 3.9482512 7.0158362 10.283112 -5.0749044 2.403665 4.8503337 2.6335764 -2.5935647 -8.097967 -7.339612 -4.7757993 6.905022 4.609181 -0.7417546 6.6063247 -0.12785281 3.9529598 -0.01881101 2.828775 2.4721284 6.494103 -3.055796 3.2442346 -7.15853 2.7571912 4.7955256 0.52038074 2.7746108	Lucanthone is a thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. Formerly used for the treatment of schistosomiasis. It is a prodrug, being metabolised to hycanthone. It has a role as a schistosomicide drug, an antineoplastic agent, a photosensitizing agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a prodrug, an adjuvant and a mutagen.
46173310	0.055431902 1.4994928 -0.25556108 -1.506815 -2.92968 -2.954159 -0.34435683 0.9056311 -1.8237083 1.3984896 2.5727339 -2.2715857 0.4645865 0.7180557 -0.89543486 -1.532045 -0.33664313 -0.1769691 -2.8027523 0.7136255 -2.91791 -2.1179624 -1.6289402 -1.5187892 -2.1440935 0.02882573 1.1739753 2.2832477 -0.6730182 -1.9262396 -0.73959357 -2.3749943 -0.56883055 1.6066531 2.975848 2.2076423 0.2925232 0.5779165 -0.36816037 3.1891975 -0.5833894 -1.0572972 -0.0146140605 -0.20383109 -1.5518367 1.0136977 1.1742481 -0.28245625 -1.3903801 0.99975455 3.3528967 0.37601873 0.874229 1.1904941 1.1678308 0.601789 0.32874012 -0.44521224 -0.9140921 -0.1268413 -0.010436177 -0.8595503 0.42266735 1.4411445 -1.7563653 1.8226125 2.1365252 1.051285 1.2648946 -1.772804 1.4591765 2.3670702 -2.0762863 -1.0529195 -1.771531 -0.62905806 -1.9956603 0.36073434 0.029702432 2.2946353 -1.8708994 -1.7182343 -0.52354765 1.2190524 0.6196862 -1.8803447 -1.0944805 1.0260953 0.9442576 0.42822915 -0.8354825 0.05576186 -0.49464184 0.87561935 -1.5089493 1.6010538 0.44848788 -0.32992005 -1.5902381 -0.4449817 1.1966059 -0.98215187 -1.3976785 -1.4573097 -1.1563435 -0.7726782 -1.3319317 -0.39272 0.124496385 0.096342385 -1.5311966 -1.8985704 -1.9365492 0.0009729713 0.7505528 -0.1522651 0.57793766 0.8985815 1.0210788 1.4386551 1.5646394 -0.32043028 -0.4139673 -0.64792347 0.032888748 -2.2062964 2.932819 2.9053996 -0.44318673 -0.7972233 2.4957252 -0.054041147 -2.1719732 0.5200753 0.84116286 -0.06499159 0.47985172 -0.6017304 3.2329326 -0.03232442 0.03331641 -0.39367795 -0.20234811 2.3038645 2.1818233 -2.4069872 -0.19800112 1.1829543 0.09593527 -0.7993274 -0.5375607 -0.379581 -2.7680178 -0.25114772 1.6258346 -0.7420927 1.2832528 0.1761551 0.98763406 -0.3242233 -2.1161022 2.0079386 0.68114036 -2.1445024 0.43885463 -2.0307553 1.4474027 1.1913414 -1.318482 0.011161275 -0.64582974 2.4518006 -0.08093672 0.2435659 -0.33566046 -0.86845535 1.8209206 1.4642868 -0.7792723 -3.2417579 1.8768356 -0.01929368 -1.8529718 0.69782895 0.44461334 -0.5033219 -1.6062696 0.6210089 0.95457906 1.1038705 2.1780553 2.7574744 1.3790466 -0.9878973 -1.0007874 0.18828666 1.4631329 0.6770159 0.21518806 -0.34985596 -1.7370112 0.20601624 0.7641199 1.779667 -0.07256824 0.29977435 1.2508513 0.43735087 2.0696735 0.81991696 -0.20595911 -0.47725898 0.020795459 -0.26722306 0.95246166 -0.66251457 -0.3792693 -0.8117987 0.480077 0.118691966 -0.43082052 0.8454709 -1.6752756 0.6595233 -1.9347013 0.56602836 -0.30642587 0.13552673 -2.2638154 1.2929306 -0.097720444 1.4093313 -1.0151812 -0.42437476 1.9130769 -0.9227239 0.6156939 -1.5494256 -0.33207822 -0.7445724 -0.2025001 0.34195736 0.08139013 -0.6830858 0.90043986 -0.38113418 -0.9293624 1.2188351 -1.3840789 0.6013651 1.6568569 0.8499019 0.15906934 1.7122226 -0.45084107 -0.77877676 1.3911482 -0.73857015 0.75684094 0.48484823 0.75633335 -1.1470459 -0.18736038 -0.583396 -0.944755 1.439632 1.3813281 0.51682854 1.7625597 -0.44366086 -0.38163424 -0.4982896 0.5342705 1.8049862 1.6159999 0.20488308 2.0732465 0.6235618 -0.41400412 -0.7374632 -2.6664717 0.36817154 -1.7583092 0.8292231 2.27505 -0.056550585 -0.3851936 -0.09682275 1.2351503 1.0099789 3.1179404 0.3915323 1.6589282 -2.0503035 -1.2741761 -1.0089725 -1.7070513 -0.056673795 1.6653488 0.084812194	(R)-methylmalonate semialdehyde is 2-methyl-3-oxopropanoate with R configuration at the chiral centre; major microspecies at pH 7.3. It is an enantiomer of a (S)-methylmalonate semialdehyde.
2687	-1.0944151 3.8489025 -1.163192 -1.9996994 -0.9329962 -3.2870722 -2.3167906 3.3977134 -1.4530656 0.58712894 4.655695 -3.4520457 1.5922343 6.660028 2.621077 -2.4324167 4.3390408 1.5914416 -10.798414 3.671858 -5.5772295 -3.14428 0.5484149 -6.525482 -4.5442896 -1.9065721 2.2842011 7.831859 -3.428343 -2.9341922 0.28287077 -0.97453266 2.6583347 6.9692135 3.5628092 7.1039577 3.2682276 2.4809127 -2.2495394 0.44411492 0.41765818 1.3198617 -2.0087323 -5.806284 -1.4556972 -1.285566 6.2076035 -1.2010336 0.7330812 4.6272345 5.923579 1.0197409 3.2156653 2.045272 0.6328335 -0.27274415 1.2903181 -2.9973297 -3.6434054 -2.3117316 0.42038447 -1.369183 2.7947268 4.57953 -0.7359291 -0.14882131 1.2486348 1.0892175 1.0644975 1.6096994 0.49453154 3.9015274 -4.8491483 2.0861464 -1.5973976 0.5784874 -4.627836 4.2393136 6.015098 6.6998363 -1.2726448 -1.469397 2.6466315 2.993209 -0.9651823 -2.839713 3.2701502 0.8024539 7.02681 -2.5031123 -2.981446 -3.1088955 1.7459794 2.184574 1.5751541 4.8192444 0.94669867 0.9119411 -1.0157455 2.2981846 -0.025768448 -1.5379808 -3.5829365 -2.6340587 2.7500665 -0.5396943 -1.1566858 -0.23796958 0.61321574 4.8605266 -3.8898027 -6.4209933 -6.6992292 -2.6090355 3.8204317 -1.8852265 1.6639273 0.8677738 0.7415626 5.508088 2.131637 -0.43703783 -5.723184 -2.2881026 4.2859535 -6.559071 7.164749 5.1030827 -0.86336863 5.960314 6.2258105 -2.2770154 -7.5817037 3.3203263 6.44296 0.12034575 -2.0747266 -0.58385646 5.388177 5.686503 -5.07863 -5.214491 0.6071581 5.8083606 9.5358715 -7.848053 -1.079434 4.4201145 -6.388186 2.0412798 4.0011144 -0.70628667 -13.577654 3.263669 -1.0357437 -0.76752853 4.1458626 2.0577652 3.5334575 -6.827614 -1.6901426 1.3460411 -5.9661207 -4.769587 4.3098016 -2.5841157 7.5329623 5.2362213 -2.631409 -2.3748808 -0.13598627 1.826011 3.586438 -4.0308013 2.802269 -2.868059 5.862193 3.3743567 -3.673642 -0.48104015 5.5077796 -2.5385265 -2.5926178 1.1649466 4.332189 -2.6657662 -3.2902439 3.177499 1.1257036 0.06458327 4.415921 1.5579425 -0.014848467 -2.885685 -0.757311 2.2477643 1.7682611 -3.4915645 -0.41877586 -0.61588526 0.57744384 -5.5894094 3.1443875 2.0642629 -1.0322739 1.7563454 -1.6200178 -2.4775026 4.2959313 1.228111 1.836271 5.856046 1.1058625 1.690203 4.5568933 2.5785859 -1.3049024 3.968433 0.42084414 -0.20120594 2.4805334 -5.572808 -3.7514675 -1.3036656 -9.414844 -1.8397413 2.9443488 -1.6422976 1.1124785 -1.3524077 -0.2671274 6.0619164 0.034182034 -2.2139506 -0.13755634 -1.1348536 2.3315926 0.36879882 1.1092128 -2.3213522 3.204277 -1.8270909 0.79037124 -4.0373406 3.380867 0.6017395 1.6068162 -0.41614258 -1.5316325 5.251449 3.608964 5.716721 4.51915 1.9385035 -5.627514 -1.2841983 2.5837896 -6.0334496 1.1975517 -0.80618477 0.320759 -1.5563357 -4.9360676 -0.13282523 -3.9805927 1.074089 0.8212661 0.52040493 3.780616 0.22522253 2.7319512 -1.6335762 -1.1744438 3.0202222 8.034932 -1.4487642 0.5579013 1.8973533 2.1824315 -1.4736776 -6.4706154 -4.3287754 -6.275767 3.578498 6.0163918 -1.9721371 -0.8605747 0.3949381 7.201611 0.027190164 3.0146592 0.7984249 9.652457 -5.5002613 0.47779566 -5.4090533 -1.1084448 3.8849623 2.0427976 2.115902	CGP 12177 is a benzimidazole that is benzimidazol-2-one substituted at position 4 by a 3-(tert-butylamino)-2-hydroxypropoxy group. It has a role as a beta-adrenergic antagonist. It is a member of benzimidazoles, an aromatic ether, a secondary amino compound and a secondary alcohol.
24779267	3.510278 6.7662354 3.001237 -6.91492 6.074429 -7.4852786 -2.8733637 5.7457833 -4.0991054 3.6970172 10.465894 -9.566872 1.6229923 2.4286528 -0.61366606 -6.034904 -2.4823663 5.1942725 -15.352619 1.9215603 -6.83725 -6.9308696 -1.2663035 -11.867129 -7.112558 8.319708 -1.6633388 12.429747 -6.9227424 -9.161227 0.6176858 -6.232036 -2.8050866 6.9267364 9.644372 7.8507905 -5.1676126 18.913897 -1.8335607 6.17952 -5.043828 -7.646974 -3.6725523 -5.9861026 -13.135821 0.36771435 1.5150598 0.80111086 0.1786343 4.341788 11.357165 0.979282 8.571426 3.6819134 9.078065 -8.917757 1.8988351 -2.1968045 -3.5083928 -6.4521375 -1.0440958 -12.701926 3.8384006 14.505446 5.2695103 1.7682072 1.1618423 -3.3554773 6.721214 -3.04541 -1.4078976 0.8622798 -7.505904 7.922002 -1.2894211 2.4278903 -6.985045 7.415294 2.094437 5.6729493 -6.8626246 -2.1596038 -1.1295159 6.1299124 1.4077773 -0.7816774 6.961954 5.652632 16.028181 -5.650769 -0.87206024 6.373594 8.327416 -2.4861605 -2.7139497 1.6825788 6.8694587 -0.730312 8.501438 8.171291 7.9042277 5.5611796 -4.336481 -0.8691441 -13.339908 4.0786743 2.776802 -4.5559006 5.131549 14.417836 -8.022856 2.6905577 -12.364044 -1.4726244 6.2372932 5.2854114 -2.5575097 3.446542 6.7767296 8.135428 15.293606 2.541102 -10.913897 0.32298076 5.3489156 -24.023792 14.0790205 15.502269 2.0179696 11.0602865 12.75351 -8.044055 -7.1454415 7.0685406 9.60615 0.63549024 6.6930842 3.956827 18.02063 2.0726857 -8.280843 1.8549247 -1.085615 4.3324456 16.374695 -17.869062 -2.7258513 16.130968 -10.786347 1.9269334 6.0824585 1.3055623 -12.424567 2.2307777 -6.601924 6.7937403 6.6817665 14.471455 19.888847 -2.3776414 -11.6193285 4.857148 -9.623142 -9.253515 11.166609 -1.7020168 8.610427 12.591447 -7.6818805 9.755797 10.542343 14.047936 0.0928117 2.0059726 -2.8330543 -2.087118 21.047342 6.4239078 -11.464611 -15.101117 1.4671044 3.1782756 -6.5669737 -3.4479542 8.601098 4.679637 -4.768893 3.3755357 4.635847 8.685522 6.0766454 17.438496 -1.6764829 -2.3318353 -0.70566535 -0.33016354 1.1593668 7.531051 3.67076 2.1042533 -10.343178 -1.7715231 4.4194903 4.8273506 5.343204 -4.4892554 0.82198834 0.38725 1.956871 4.1917496 -6.3987713 -2.9556332 3.0075302 -8.859828 -3.334681 1.6042229 -6.3858676 2.302934 13.774205 -3.0065026 -3.767691 5.9372683 -6.7147746 4.344217 -19.787022 -1.5888343 -6.4387774 0.10560427 -4.5083394 6.367094 3.9715278 6.2990766 -6.8529243 -8.230839 3.7607148 0.9967788 14.526971 -0.84008515 -7.4831843 0.65816736 -0.13920756 -0.75012124 4.89319 -5.32798 5.8883233 2.4049785 1.9872162 -1.597411 -2.1591535 7.2219706 3.9971328 2.0860012 1.5360155 0.3005102 1.4809692 -1.4903893 5.322079 -9.699418 -6.70172 -5.34745 4.109967 -6.5487185 -0.1541155 -6.676884 11.9849615 -0.96586096 0.3213002 -6.9575896 8.37978 -4.562907 -6.120279 -2.662571 5.632602 1.4719344 6.4607253 13.605617 -3.6683393 -8.760098 7.764838 -4.4585133 -2.3312263 -4.1045613 -7.142981 -1.1806176 10.536284 3.2557049 4.948187 -3.1727667 5.6043353 2.756631 11.853868 4.19888 8.865296 -4.164919 7.543398 -10.461327 -0.4230666 3.8907351 5.5912075 8.541524	1-methyl-2-hexadecanoyl-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as methyl and hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
132282523	4.4737024 9.573918 0.28646678 -4.193323 -3.068363 -5.6601696 -6.924951 1.0609219 -10.908249 9.432011 14.129114 -6.8578115 5.3175845 4.8102555 3.1158533 -4.9599857 7.480289 6.345185 -12.603267 3.8626416 -0.2271938 -1.7588044 -0.5882467 -7.774328 -6.365028 5.0940704 3.2962885 12.491179 -4.086561 -6.7428913 0.03734082 -5.8405304 -3.9090028 4.8220034 15.761461 7.1929555 1.1343158 7.4851017 0.2896203 4.3565674 2.5317419 -7.75136 -1.300379 -1.4990711 -8.1119175 2.6397388 0.20662333 1.0885034 -3.0592322 3.32278 9.032817 5.823249 7.7429266 6.552884 1.5934457 -4.6413784 -3.6316404 0.7659575 1.3312798 -4.30528 1.7674551 -8.735795 -2.567199 11.882056 1.8686839 1.1249716 3.5972302 1.0551604 5.426077 -12.00913 6.0115514 -3.1142378 -4.3100514 0.1880252 0.52790433 2.5233479 -4.5328984 10.967395 5.0462465 3.2037506 -2.427663 1.0610905 3.6725364 11.985366 2.677108 -0.7814918 -3.465804 -2.0000331 10.458671 -9.982895 3.1499434 3.5140665 8.886955 -3.0280957 -3.949452 -0.7909695 -1.1380796 1.0742129 0.8851726 2.5816312 3.4871495 -0.7969459 -6.7148733 -0.08526517 -6.517149 7.3090057 -0.9110152 0.82002085 4.5340114 6.392918 -4.9687147 1.1710243 -12.1723 -7.267413 -1.4860848 2.6094604 -9.205879 7.707395 7.1343203 10.111534 13.996059 -0.4981807 5.1043825 0.67337465 10.934894 -20.33115 11.225885 13.023367 -6.5213685 12.478486 9.794706 -7.8060546 -5.3032923 2.437794 10.293895 -4.5843587 4.626753 0.517226 11.560606 6.8870525 -1.9978926 -0.102717586 4.845312 5.4998374 9.475767 -14.324403 -4.5179787 10.23162 -8.051119 -2.6219854 -1.3197317 -3.7103035 -12.793488 2.7405114 -1.307898 -0.49094164 -0.09746842 8.299654 14.520552 -4.8361745 -11.715936 7.1949763 -0.89569134 -4.6178455 10.181477 1.3949986 4.0082846 11.558881 -3.7989302 4.2406807 -0.33820617 7.6879406 0.5248413 4.5473576 -0.5468122 3.4868586 11.193529 2.812304 -4.6252456 -0.73492557 0.38137397 3.1868367 -6.2801175 -1.7563245 7.3182974 1.4111046 -4.829265 -2.2786531 4.20537 5.521612 2.1559997 10.4067135 2.4832273 -1.2959133 3.4973958 7.4001 8.474624 3.0037794 6.938588 4.191101 1.4067111 1.429048 1.7549016 1.109376 3.8472133 -4.6594825 1.1741444 -8.64031 3.6246085 -3.9135964 -2.8138626 4.009261 8.722795 -10.458432 5.5904818 -4.192406 3.4294453 -9.259636 5.124216 -4.742989 -3.6257265 9.083511 -7.192191 4.220168 -15.606698 4.410566 -9.463865 -2.5165582 -4.198506 4.832972 7.1612325 1.4780325 1.6100743 -5.313908 2.9693847 -0.63000643 9.894098 -4.0281487 -9.13185 -9.49883 -4.2718387 -3.6580598 -0.7353609 -2.4865787 -0.9577731 4.999797 -2.429967 0.6334119 -5.0592813 11.246122 11.00694 3.8350616 -2.0757103 2.754656 5.7422266 -5.2910414 11.621149 -2.4236329 -11.274607 -6.9833646 4.7298193 -5.7966723 -5.5789065 -4.079757 -0.25128362 2.7368731 9.406413 -3.889408 9.048061 -1.3661447 -6.0257545 -2.141729 0.53392416 2.6305146 -2.9631467 13.526408 -0.08402492 3.9640038 7.5845175 -5.461835 -9.663759 8.660277 -3.2854767 3.6087372 7.4548383 7.6715193 -0.44963008 -5.1689568 8.93287 8.661143 3.4600832 0.6387683 6.0328426 -0.75022364 4.622146 -1.3386687 2.761693 0.59200263 0.76333857 2.394576	17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoic acid is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 16 and 17. It is an epoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and a docosanoid. It is a conjugate acid of a 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoate.
24779354	7.277888 9.616203 4.881737 -15.391936 10.378221 -10.543077 -5.008796 13.715204 -11.410014 7.1713157 15.562475 -19.146603 2.6680198 -3.4377527 -3.5592222 -10.77058 -6.6089664 13.414655 -23.893206 -1.3420434 -13.2885275 -9.976132 -0.32926416 -28.67959 -8.823154 19.45631 -1.4666919 21.683086 -14.406173 -13.504967 1.8793825 -11.3580265 -3.372526 12.505933 16.59324 14.104555 -12.193796 37.116688 -5.5398545 14.967449 -8.219994 -21.108038 -4.1314654 -7.2694635 -25.224882 0.15336579 -2.3964133 4.7335286 -0.58317137 11.804906 19.064352 5.902295 14.975669 9.539266 14.154809 -19.608416 3.5491006 -4.4808335 -1.3286362 -9.331336 -4.002947 -25.646446 4.44983 29.056797 15.038705 2.4596307 -1.5543252 -5.6091003 9.954487 -5.812619 -2.1471817 -3.407761 -11.012401 16.420982 -3.4553292 3.7527459 -5.7983904 13.779272 3.008395 5.4572496 -15.303307 -3.874501 0.2804494 13.7388 3.2963767 -0.5394528 11.9009 9.314946 30.4437 -12.631055 3.3389766 15.207887 15.176691 -5.135046 -1.6063101 -1.2979375 8.019877 -1.8318312 15.736598 19.821592 14.464793 12.888774 -9.586251 -0.9647194 -24.592567 11.268614 6.319421 -1.043027 10.474185 25.959618 -14.021693 12.622766 -21.193869 -2.8748899 7.9959826 3.6367116 -4.191676 7.0226407 14.064529 21.037079 29.680336 7.6336136 -20.773472 -0.6530891 9.391131 -41.497677 21.306728 27.75003 4.990696 17.634027 27.206888 -18.842693 -10.22342 11.503948 16.549189 -2.8043056 13.233538 7.5091877 32.248734 -0.5916468 -17.138117 4.1012073 0.6144483 10.113516 29.036833 -34.7654 -9.42726 29.803904 -20.693926 3.3839486 10.77985 1.3876331 -17.795319 5.3039665 -14.822876 12.039165 13.115985 27.345423 36.312866 -1.4713976 -21.190334 7.1750584 -17.181501 -17.947178 20.88841 1.4746281 13.13512 23.664467 -11.621752 19.107738 15.139834 23.657137 -2.7896914 1.8227196 -5.9395614 -3.1456153 36.92606 10.701214 -27.690231 -31.535933 2.669751 5.119533 -11.44217 -2.414469 16.903126 11.279543 -6.421521 3.4376864 11.629984 20.044445 8.322769 32.61241 -7.2232466 -2.1897306 -2.2817888 1.5230958 0.06776062 16.680262 10.510436 4.495374 -19.830921 -3.663849 8.117523 8.071314 8.000605 -15.679242 1.4623003 0.070347354 0.68207365 3.9818678 -12.627135 -4.7277265 10.278648 -21.11305 -3.580894 -0.29738933 -15.656505 0.75957096 23.852127 -7.798087 -8.333672 13.233363 -12.729229 8.911233 -42.268486 1.3350325 -12.746056 -1.1024367 -12.600487 16.511873 2.4687965 7.769785 -13.728906 -12.786164 3.6214736 1.6704612 28.645512 0.634472 -11.43596 3.726779 -0.9363837 -6.217979 9.427308 -8.558683 9.792086 7.9349365 6.492388 -5.4599276 -7.1041365 17.20561 10.610647 -0.063822225 0.2593552 2.8774927 2.8065383 -4.957308 11.748326 -19.830378 -15.840746 -11.063429 5.6345663 -12.86235 -0.06356549 -12.918886 19.714695 -1.9106393 0.648584 -16.728926 17.157904 -7.9348207 -13.622001 -7.749731 7.035581 3.8831549 5.4599576 27.92895 -9.679629 -15.047157 17.387476 -10.276764 -7.9267225 -7.130928 -10.902161 -6.281433 20.500452 8.789691 6.7509623 -3.6505096 12.909429 10.643844 20.145235 8.059844 14.254055 -2.2566972 13.003028 -18.552216 8.173243 3.0584805 10.361708 14.28559	1-eicosyl-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-42:0 in which the alkyl and the acyl groups specified at positions 1 and 2 are eicosyl and docosanoyl respectively. It is a phosphatidylcholine O-42:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a docosanoic acid.
6993123	-0.42754892 3.3230424 1.820025 -5.646391 -0.932924 -7.5094657 -2.8605669 2.333887 -4.241547 1.6691697 5.738674 -4.3563685 0.68594116 -0.17533237 -0.27777195 -3.1445735 -2.5476208 0.28380686 -4.2553473 2.4573119 -7.273199 -2.7503884 -2.7883058 -5.4668474 -0.62199485 0.9298018 1.9684507 3.1358404 -1.4253752 -4.5241294 -1.0555555 -4.7637715 0.08855075 2.4879384 1.2851253 3.1444519 1.947197 1.7892991 0.46073598 5.148608 -3.0335937 -1.8664396 0.67771834 -1.4495866 -4.869417 -0.9323014 3.4778543 -0.27031717 -2.655014 3.4896636 7.0584445 1.139357 1.4965466 2.8443913 1.1989849 -1.4163761 2.077588 -1.9187095 -3.4813936 0.51970255 -0.38610443 -0.93314075 2.2423053 2.116652 -2.962152 3.772697 1.224789 -0.23347913 0.4909292 0.7605109 -0.6586704 4.518634 -4.047926 -0.60108215 -3.4956353 -0.12469831 -3.3330004 0.46889177 0.42263946 6.04078 -2.2020845 -3.2983031 -0.31667978 1.7080128 0.7942412 -3.026457 1.956679 1.971433 2.4235766 1.9054315 -0.68658626 -1.8406655 -1.6770003 1.8234704 -1.8975252 1.7209549 -0.20273085 0.4859607 -5.6965714 -0.14926916 0.19980057 0.086455286 -3.2112415 -3.2507193 0.6898364 -1.7316887 -0.34239012 -3.048415 -0.00807631 2.0774555 -2.3662884 -5.712789 -4.441044 0.34733608 3.7879925 -1.9857652 3.6463404 1.9846116 2.065464 2.8845968 2.3777196 -1.2929504 -3.9622002 -0.8208764 4.396257 -5.589289 5.0519543 7.037604 1.3731607 -0.6033639 6.967882 0.75215304 -5.9724655 3.1194224 3.2420886 0.90973425 -1.6434573 -3.6789184 4.738987 -0.106261514 -1.0549847 -1.1818887 1.7284645 5.2081714 7.9296265 -6.1196275 1.0305176 2.0639937 -3.598366 0.9338165 4.0801744 -1.9135542 -7.3718376 0.5132625 0.017305361 -0.62687916 3.3058743 0.67630875 2.2625315 -3.6494827 -4.1905413 0.58217365 -1.8284214 -4.961645 2.5109508 -5.136643 8.052901 1.9364046 -3.9417627 0.23573346 -1.4461207 2.1637626 2.600734 -0.4600125 1.6946919 -4.1263614 6.6913543 2.8265595 -6.3696423 -7.42515 7.5370803 0.5559095 -3.8337862 1.6175178 3.2669485 0.5976158 -4.9078197 2.4584439 0.581634 3.1126456 6.230732 3.455619 0.08152135 -3.9822242 -4.9729486 -0.49016374 1.69295 1.8700944 0.72573954 -0.6738814 -2.9929338 -4.5670505 1.154941 3.404684 -0.38565943 -0.33925247 3.5340316 0.576778 4.226815 3.4619126 -0.25817513 1.6556865 0.062967286 0.7430938 2.3980782 1.7995341 -5.1602564 0.74370325 1.2623428 -0.6055394 1.7137299 -1.3128729 -3.7198079 -0.26779717 -6.7371016 0.4463575 1.759108 -0.3693336 -3.7049026 1.9825988 0.23294361 5.830536 -2.5591586 -1.9943161 2.139784 -0.26313597 0.8265426 -0.57166123 0.7225374 1.5758115 2.5820582 -0.5256381 -1.6668075 -1.1631377 1.0391884 -3.49966 -0.65543365 0.8666078 -5.311862 2.7723336 3.626549 4.6799116 1.3723611 1.5755609 -3.3521972 0.29115164 4.450944 -4.0788827 2.7908368 -2.1693323 0.5476425 -2.4846516 -1.9660391 0.9741291 -1.5700213 0.6385637 0.64254206 2.1861236 4.5766554 0.71915805 -0.17518072 -0.5915103 2.2823577 5.6136065 7.844653 -3.587547 2.566085 3.3021562 -3.1448045 -1.3701584 -4.2812767 -2.8277574 -4.597918 4.008762 5.141141 -0.22825807 2.0730376 0.5880277 3.4758625 -1.257146 7.0280747 1.3992479 4.142502 -4.080054 -0.6262295 -4.195547 -0.7262091 0.25428808 2.724496 2.6352854	Phe-Ala zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Phe-Ala; major species at pH 7.3. It is a tautomer of a Phe-Ala.
22286931	-5.867937 5.4459376 -6.9538 6.765168 2.490723 -3.3323283 -15.078781 -6.781335 -5.9342527 13.686496 14.458114 -0.9882072 -9.827504 17.822443 -11.012161 4.915721 21.94592 -13.658023 -21.693134 13.399533 -31.722143 -0.48087558 11.553232 -9.229443 -16.872366 -1.8116318 6.299326 6.745234 13.760848 -0.15405516 -13.848946 13.565192 8.695208 19.773197 -3.3619008 2.6866496 29.488455 4.084494 -6.4335423 -2.580969 -10.157748 -6.3098354 -1.7879109 -5.4624815 -18.80772 -5.6736875 10.515113 -11.366909 2.0124962 -4.7452307 10.094263 19.447193 14.192501 -5.8147526 -0.10389654 18.414648 7.8339176 -13.022777 -7.2723756 -10.913318 18.664516 0.24844176 6.662277 0.848764 -0.8521025 2.9652264 12.579636 2.5973563 14.027244 3.336256 -8.603163 11.607324 -1.3170191 4.4920335 -8.587697 -11.018372 5.463493 2.115223 22.21597 -11.367652 19.200628 -3.3086195 -4.191416 -0.60112107 14.0304165 -13.518938 6.4300885 8.386941 20.051981 5.8479996 -20.251802 -25.361357 8.200091 1.1339886 -5.464346 4.97719 16.884071 -5.1966643 -3.8057787 13.078775 13.191588 -0.46062863 10.04264 -2.4977083 -14.181827 14.887741 -3.3911967 19.60205 3.748212 12.777372 -18.498806 2.4872327 4.0664725 -8.375106 -16.445147 -8.207619 -22.778976 3.611792 0.5611149 0.36343452 16.539646 -14.2492695 -13.847389 -10.319076 -7.0656796 -11.068536 20.285997 16.663445 -0.040244125 17.796944 10.4142685 -14.036521 -25.874315 16.224794 14.223526 12.987744 4.223113 -9.161185 4.271665 -1.1148242 -3.066745 10.355746 14.266797 23.932407 19.125057 -30.538635 -13.276403 15.73538 -11.299612 5.7639 -4.884277 -21.61156 0.95537347 19.192572 -5.5657372 -8.092812 11.3591385 17.092077 2.0134346 -0.59367156 4.1561804 -1.5741587 -6.7685003 2.8734531 -17.896322 -6.849225 22.657503 -5.0158687 -8.291432 -5.9017205 -5.046372 1.5912373 23.157324 2.7127733 23.67622 -20.55859 26.882435 4.312995 -3.951211 10.485674 21.911272 9.000858 -2.1594436 -6.4559817 20.536963 5.40718 -20.099178 4.481402 16.287033 10.068058 30.891378 13.633699 4.9542627 -24.481411 4.7571244 -2.037444 10.222119 -4.998068 -9.205257 18.179464 5.1051064 8.010997 3.8432841 5.0984597 -2.9276226 5.1364064 -12.632243 -10.713861 9.8273115 7.3621335 -7.8250737 8.893266 1.5187541 12.239225 20.229944 10.722287 -11.312501 10.121056 -19.513153 -1.1982863 10.9134445 -9.325253 -11.140262 -15.239352 -11.045187 -11.018929 -3.3808973 6.507092 8.323559 1.5324849 15.135006 33.629208 5.5104523 -5.173085 2.435051 13.495151 -7.2696905 12.490498 2.2608836 -8.400846 3.7685916 4.519827 -4.605287 22.520515 -0.22781453 0.6844933 15.56017 9.768567 -21.448017 -4.5984735 5.841357 20.681108 23.234362 2.319761 -21.794645 6.197676 5.8888483 -15.972935 3.3932135 -3.5685663 -6.30544 7.3752527 -3.1912732 -0.88405454 -7.463586 -13.267378 8.447691 -4.36907 5.4637656 -0.899605 5.9903693 0.99966097 17.111298 5.469693 34.480705 -8.251674 -2.0725489 -0.4105382 -4.6837797 -10.298847 -23.330383 6.881411 -24.12387 7.8336782 10.072273 -2.0419202 -11.985417 -22.024391 -4.4541187 13.641646 17.733227 7.9434714 16.212858 -6.4099503 7.2710524 -23.391409 -0.8346308 29.490074 12.476676 7.063937	N-methylperfluorooctane sulfonamidoacetic acid is a sulfonamide that is the N-methyl derivative of perfluorooctane sulfonamidoacetic acid. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a monocarboxylic acid and a sulfonamide.
56927941	2.6274877 8.222389 -4.0480547 -9.5090475 -0.76594645 -7.919046 -8.541158 9.486426 -7.8751545 4.560007 4.387378 -11.831251 -2.6212077 6.262527 -2.2682648 -3.5426993 10.816525 2.7393374 -7.4269524 8.565982 -9.1397295 -0.038246647 -11.853704 -17.670921 0.58163834 1.0583018 3.801676 14.768253 -9.117103 -8.406667 -1.9356 -1.3947006 2.078514 9.793772 1.2988244 6.143101 3.784745 10.5966625 -2.5221806 4.9294524 -10.7057295 -1.9189203 7.1532683 0.37054545 -9.377935 2.4244945 7.8102794 -6.7561383 -2.720731 2.348852 7.8523703 2.7964654 4.0160174 5.799858 -3.5197258 0.17601778 -0.50571114 -0.8110512 -4.771374 -4.077408 6.3043246 -7.1530914 0.892463 10.38015 -4.342328 3.250524 -0.25866956 -2.513901 2.9153805 3.364105 3.2422757 2.1171763 -6.176754 -0.48686358 -2.9924257 -3.8084533 -0.10717319 10.418151 10.294094 8.9841175 -6.7865777 -12.830272 -1.3597273 8.691717 4.968528 -9.595217 0.65717083 6.5837536 14.846233 -7.258631 -3.3422246 -1.8241115 -1.9664533 4.2920046 -5.985664 7.4063654 -6.8433943 -4.712362 -7.912928 3.4044366 1.0447968 -6.455956 -12.637278 -6.295566 -1.1337886 2.141973 -4.1448083 -3.6698506 -2.4916732 10.935293 -3.5007899 -2.4877086 -8.15718 -1.9902335 10.649533 -8.918479 1.3587736 7.057784 3.8071473 10.767571 0.24471116 -0.84566927 -8.753762 1.2491738 7.4038134 -10.255445 12.525261 13.668766 0.9412263 5.7295275 8.28514 -0.99493337 -18.080969 10.750366 12.402485 1.8435954 0.82722914 0.2955145 16.407476 3.8931534 -4.388349 -0.94021976 5.767082 8.117098 13.06433 -11.158337 -9.609915 13.951226 -7.5978584 4.12741 7.0739493 -5.725948 -8.083675 -0.8359613 -2.416821 0.38833672 8.722797 7.5582027 12.141989 -3.364698 -14.290218 -3.6664097 -15.878421 -7.080121 -2.3694105 -13.270892 22.035269 7.754781 -5.912032 -0.1581608 -1.6095419 -2.1407557 12.826984 -1.9793273 2.9661248 -1.7001722 9.651308 8.783816 -13.174521 -1.4957491 11.967635 -1.9758643 -7.724591 4.3818655 10.330114 3.0053775 -4.30017 4.6449056 -1.8407228 6.213855 18.380787 -0.5057101 4.705539 -4.3463545 -8.805396 2.8607676 3.3221784 3.447906 4.885062 -0.12000389 -1.844215 -6.0732093 1.1539791 4.830629 0.27546966 2.3500638 7.585798 -1.6813933 2.7807424 8.60199 3.8345435 3.717595 3.0151975 0.48362815 13.4476 -2.5767894 -5.8162813 -9.469636 0.09876766 0.82214415 7.0370116 -3.7671516 -12.619624 -1.2260824 -13.525524 -0.9054331 1.1599749 0.2903312 -5.2156887 0.8193228 -0.68204653 0.2748622 -2.932068 -3.043527 1.2323534 4.246021 3.0447986 3.4150796 -2.7950768 -1.0809221 4.4751787 -8.782304 -11.049509 0.8367177 -1.9699061 -7.982556 3.4497135 3.4308474 -11.526773 2.4619615 17.71395 7.5996385 6.394166 -0.3216147 -8.375135 0.2977145 10.8348255 -8.717662 -1.0813559 -12.719203 -0.3647309 -8.090597 -4.8643966 3.660695 -8.039683 -0.90725183 -1.256227 -2.256559 7.035104 1.5923936 -4.077532 2.0694375 4.0771794 11.29065 16.448023 -5.4548044 -8.54279 -2.791237 -12.925316 -3.4574654 -15.803817 -2.6096802 -4.2813215 -0.55159056 5.599535 -5.4043765 3.3750849 -1.524445 6.727333 -3.9804807 10.378902 -8.225128 16.583508 -6.3315177 0.4411258 -13.47682 1.7612455 -0.41855955 7.169778 7.8502	(S)-2-(4-(2-bromoacetamido)benzyl)-DOTA is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-(2-bromoacetamido)benzyl group at the 2-position. It is an azamacrocycle and a tetracarboxylic acid. It derives from a DOTA.
91853179	-8.44945 27.393274 16.131031 -1.3919961 3.2638364 -73.162674 8.010349 -1.4438212 44.901512 15.191472 -2.5669088 -18.868738 -35.726715 25.844297 19.533394 -11.312148 19.306177 -30.987669 -87.99259 41.947716 -20.695873 -52.902325 -40.69592 -18.392284 -34.211575 8.7438755 8.609004 21.97236 5.8376355 -20.64063 8.233444 -6.0273485 11.453998 31.832275 62.965557 -1.2136147 -18.663216 37.410248 8.5462885 -0.37867776 -41.58913 13.72306 -7.7599483 4.6202273 -10.596939 1.0561305 -3.738455 26.096968 -3.7790058 76.74986 25.728962 -11.503586 36.373432 4.740751 55.504395 0.82407886 -14.625097 34.5852 -14.287939 -8.008658 15.082973 -27.279236 2.186824 20.38407 -21.39831 -1.7680821 14.873485 14.95021 -3.4594157 -28.692942 2.4084413 17.236462 -34.323746 17.172655 1.2954332 -23.912315 -61.02414 42.366276 -4.8376064 8.393648 -31.79912 -26.220406 -18.95123 9.724013 19.546871 -6.8324256 34.053062 10.503073 28.293404 -13.459772 -3.5410628 -1.9162169 -1.7782977 10.670092 -5.577008 -20.000156 31.067417 11.528776 0.35490304 -13.206449 34.750923 -2.2506537 -50.178677 -1.566819 33.517452 16.352676 -2.3910515 6.0342875 6.969517 16.721434 -25.71828 23.755945 16.380106 -8.3382845 53.80219 -34.650803 -17.157999 17.74963 38.294083 29.331474 35.5617 12.624201 -43.77287 -13.098517 22.985384 -72.396706 57.71951 28.605434 -45.287647 28.926252 -0.69829285 14.155524 -42.861 59.063538 78.245926 17.778244 20.369265 -12.429862 54.20009 49.60382 -31.554216 0.30615085 14.908059 15.303759 81.36996 -26.520868 -28.864683 58.88288 -46.243877 9.250709 34.15385 15.568886 -34.324894 13.320643 -1.0425878 23.47389 66.968414 37.32979 71.548836 -15.23447 -66.30659 3.6707869 -31.312708 -1.7129776 22.091955 -9.3855095 103.565094 26.794975 -38.2851 -0.42730653 28.89093 40.149307 30.28183 -10.556495 -11.704339 3.3357773 46.400734 44.340176 -10.669547 -6.1327105 -40.01964 9.22227 -35.78534 0.2643399 4.5679173 -13.988349 13.04783 -31.200851 12.381319 -4.49409 23.537865 19.494068 8.130192 25.54319 2.725098 28.152454 5.6552567 3.3347063 7.3825874 8.736021 4.2547607 -5.2573423 20.309443 48.984665 20.64884 -4.221662 -10.462202 2.2070642 -2.3590925 30.630465 7.6594877 -9.765071 -29.34455 -15.454315 -19.856333 30.384777 -8.023294 1.1880723 18.326668 -23.849295 -9.296492 -5.206918 -0.9809267 34.84126 -14.491245 -36.230766 -35.95442 10.554512 18.248133 17.1087 0.9676805 9.402983 11.507626 6.3248186 -9.1679945 4.8729763 41.799656 -2.8823304 -50.904964 -22.447437 -12.678506 -6.498654 -1.7435789 -8.220241 31.454498 9.701252 5.234283 -26.7809 -9.078537 -7.133365 11.811674 12.006083 -24.078506 20.050241 25.452835 31.688528 -0.72568506 -54.8581 -25.036402 13.784397 -27.078981 -23.94727 10.671941 -4.1053863 7.9784956 -16.61229 26.450079 19.593542 35.498425 -7.2039723 3.8699522 3.3588846 3.7960324 2.580814 56.97022 53.004486 -4.9345946 -25.590649 26.926916 23.535433 3.9485745 -12.222077 6.8540955 0.18887787 36.59805 -32.8634 -21.919193 -15.726673 44.606262 12.709179 16.437567 -20.558392 63.587723 -4.584945 17.743946 -52.74063 -8.912912 -14.287045 30.477596 14.035942	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a high-mannose oligosaccharide that is alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the terminal (1->3)- and (1->6)-attached mannosyl groups have been gylcosylated at positions 2 and 3 respectively by 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl groups. It is a high-mannose oligosaccharide and an amino nonasaccharide. It derives from an alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc.
40467035	-0.6868798 5.0155454 -1.3500726 -1.3193688 2.1883323 -6.799122 -8.227398 3.2141497 -4.978281 3.5999453 6.1151786 -6.341289 1.7996662 9.294948 5.7476487 -2.2048984 3.7635028 2.7809176 -7.0736585 5.6723 -7.2978477 -0.6857437 -3.2998776 -8.467608 -0.26913163 -0.5404782 -0.8529261 10.125706 -6.2898893 -3.4078183 -3.0193007 -1.4676766 1.9174265 3.1968284 1.3756981 2.6612778 2.5416496 4.8769784 -1.6476309 -0.931889 -3.0816271 -0.38383055 6.2205772 -1.9300495 -3.1814013 -3.7209644 9.713248 -4.062306 -1.9354364 4.882795 6.3896155 0.37471336 4.8281636 3.240489 -3.3557534 -0.91650116 -4.475419 -3.2880614 -5.8384795 -0.6079068 -1.0208687 -0.4626944 -2.4905443 3.9384887 -1.2423419 2.6770332 -3.9874752 -0.94965166 1.2481766 1.4845237 -0.69329214 2.2010999 -1.5817611 -0.4985488 -0.778186 -2.924979 -5.4187894 10.250959 7.7293825 10.201671 3.434657 -2.0887356 1.2150046 3.6812088 -3.3875082 -2.5053334 2.431367 -3.9366593 10.804439 -2.1729712 0.57022303 -4.760968 -2.3684843 1.0829394 -0.6160503 2.6941614 0.10550846 -1.1387306 -8.519558 1.1724937 -4.7825656 -3.732086 -9.432278 -1.532156 5.5033 2.3574991 1.1877732 -8.049288 1.1376375 4.581321 -4.8385706 -4.212292 -3.5566554 -2.2144976 8.589303 -5.3310146 5.5843196 1.2454948 2.0692842 10.926127 2.8738098 0.17695571 -7.43529 -2.435645 11.032153 -9.919294 7.498037 4.240905 2.9961388 4.934672 8.958018 -1.5768455 -8.839098 3.5718207 7.7278404 3.2199225 0.9314318 -6.6210685 2.5416825 8.259881 -6.7479587 1.2521862 1.842209 4.3386106 11.091769 -5.5253453 -3.0192673 3.5387964 -7.586416 4.0458674 8.251784 -5.2578073 -11.278336 -0.37588936 -1.5152787 -0.7561455 4.247604 -0.20214361 3.8187773 -6.943445 -1.3846974 1.2502645 -6.9854717 -3.774657 4.441084 -5.071406 8.863356 3.755421 -2.8246584 -3.0496135 -1.2239106 0.25308257 6.5421047 -1.6466153 2.316394 -3.2066655 3.3607285 2.7774792 -7.915323 -2.1002817 8.869409 3.094514 -5.571302 -2.7096248 7.007977 0.093107544 -6.4656324 4.6070886 -1.5766232 1.2988291 11.216873 1.6654236 1.1538701 -1.7501398 -5.93202 -1.4414238 4.595678 0.4275981 -0.328671 -0.8176992 1.8538654 -13.282382 5.521703 3.6862106 1.3245696 3.625318 0.88265854 -0.97922564 4.9854627 7.6332483 -3.8070705 7.5315957 1.5999925 -0.6701029 7.3598866 0.94035274 -3.443541 0.07546626 -3.19776 -3.6289985 3.8371913 -9.696125 -7.3330426 -4.0095015 -7.7088766 -2.6095083 5.0873823 -3.360046 3.4788382 -1.6087285 -0.08810487 8.544686 4.559021 -1.0628688 -1.0400543 0.9808074 -0.2647924 1.9834858 0.4961874 -0.007437229 1.4157598 -7.777268 -4.886552 0.29444814 -4.0988517 -3.193583 6.1662836 0.8490143 -6.188255 3.0623503 2.543723 7.7045393 6.1248574 -0.85139585 -7.2920237 0.8434622 4.7280526 -8.613137 1.169226 -7.9621477 -1.5449841 -1.9748019 -7.2959766 2.3937352 -8.785843 -3.0851948 -1.4483225 0.73672783 3.5822163 6.4745684 1.908725 -4.108146 -0.8808583 12.924807 13.633709 -7.117489 2.4219613 4.332634 -0.76249665 -5.0069127 -10.010269 -10.633339 -9.416828 7.330043 7.491393 -7.615194 5.26002 -1.1690282 8.965695 0.046588942 4.6062818 0.91387475 9.887549 -2.477766 2.3835857 -4.0139647 1.0586513 -0.9693764 1.8266141 5.144246	Eletriptan(1+) is an ammonium ion that is obtained by protonation of the pyrrolidine nitrogen of eletriptan. It is a conjugate acid of an eletriptan.
135398034	8.3224 9.2571745 3.0002294 -2.7349007 -5.5025396 -10.224504 -3.2836945 -2.540659 5.4917693 8.936284 8.546844 -7.970411 -5.158384 12.897422 2.4807734 -0.9265482 15.799133 -4.2887645 -14.536692 9.576441 -5.631643 -13.531129 -13.715136 -0.94088066 -11.73052 2.861807 0.6832895 14.402507 0.43294403 -5.849923 2.6958525 -0.052344024 -0.7073588 9.230991 17.352879 -2.9432552 -2.6242383 8.388791 -1.8636129 0.40648535 -11.288693 3.4678311 13.495777 -1.6770675 -2.922083 -0.7076355 0.41792226 1.1172898 -5.9014597 9.460693 10.427215 -6.1025047 5.2151027 2.2311363 6.591853 10.508746 -2.28234 12.312294 -2.7094882 -0.63875854 9.818019 -9.641583 -4.1045237 15.131851 -4.7535577 -2.6788158 3.0292487 4.294391 2.9859898 -7.5257916 -3.8227549 2.4533594 -9.258319 -1.8453438 4.803341 -5.959732 -5.221644 15.523365 2.6115546 5.638794 -7.2482867 -6.8504205 -3.6585069 9.154409 4.556723 -6.187736 5.886868 -2.9191778 12.49905 -4.1041727 4.7836876 -0.47930586 -6.9662695 4.4785943 -4.0171957 3.606742 2.6224232 3.2266345 -6.7214704 -2.8822956 6.842568 -9.45518 -12.048391 1.3943774 7.630008 7.3515167 -5.5689154 -8.170398 -2.6259825 10.082464 -8.371904 7.650694 6.926368 -0.6543561 14.249422 -8.728347 -2.323872 -3.1884081 10.678655 9.438627 5.1914887 4.6489725 -9.711907 -4.8413053 10.684366 -16.045832 12.528404 5.1855564 -5.6474657 9.669058 -1.73359 2.3225732 -15.328726 7.305484 17.106237 5.396464 7.018561 1.2912233 15.374315 10.809305 -7.4425406 -0.41724917 5.341097 6.814649 9.164855 -7.207023 -10.218494 12.247475 -6.668839 0.8491015 -3.140212 2.8772984 -9.0818205 3.4508948 6.10036 2.1830554 10.494605 8.550543 12.829429 -4.90025 -10.7715 2.3247538 -8.522389 -3.3283985 -9.128918 -2.0552316 20.278666 3.760403 -7.7368255 -3.720343 1.7374223 8.640487 3.6893685 -2.7168467 -3.5705886 -1.2903244 3.453955 9.660525 -2.0556326 3.092237 -7.974077 4.8284826 -10.195562 1.7077701 5.950758 -2.4973288 -3.1466572 -2.746281 3.705025 1.099404 11.365274 7.436307 5.276597 -3.8841558 0.66786957 5.558521 9.047771 -1.6185887 3.403657 3.7584875 2.554388 2.791311 7.2874694 13.412988 6.2065215 1.8805432 5.388212 -0.6265974 3.086389 9.666211 1.925966 -2.713408 -9.42036 -8.649543 2.3910992 3.393702 -1.5356679 -5.974357 4.47621 2.630584 5.379363 -4.627749 -4.209534 2.9830859 -2.321179 -12.962013 -7.120052 1.7018979 2.098263 8.522392 -1.8810364 0.1416532 5.429508 -1.6494907 1.3157598 4.2911983 7.7822056 -0.60881966 -7.8589067 -12.325677 -4.4813395 -3.1110632 -7.467798 0.30958366 -2.9717112 -2.2989318 -0.8380931 3.5657275 -4.7070217 -4.5840926 4.3791113 4.0366974 -4.8828044 3.9671218 4.672646 12.794237 5.2056966 -11.443402 -0.13661875 -0.69281876 -11.458956 -0.8649705 -3.5673895 -0.8533916 -4.9506145 -7.1463313 5.1517677 0.42876834 9.5143585 -3.1781995 -0.78450596 1.2987756 -2.763539 11.213249 11.2804575 4.76597 -2.0574028 -0.39826763 -1.884442 -3.8359413 -10.294777 -5.9311433 -3.0140204 -0.92392635 2.7296088 -9.269571 -13.191501 -2.956152 12.747323 4.2641745 6.9177876 -4.384628 19.115105 4.6805186 -1.9046698 -16.411493 0.117199585 -6.7147436 5.8048124 8.897359	Steviolmonoside(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of steviolmonoside. The major species at pH 7.3. It is a conjugate base of a steviolmonoside.
129626828	3.7023425 9.049135 0.09901494 -4.816102 -2.2865865 -9.190282 -5.420959 3.4057405 -3.5222592 5.9428134 5.448244 -6.0568714 -1.0356554 4.7603683 0.73486745 -2.7562807 3.4266834 1.5554497 -13.3179 5.1807323 -5.7737412 -7.7117887 -6.1296463 -8.216723 -7.695613 7.143593 3.5707974 11.525009 -2.1954544 -6.5300713 0.37601057 -5.646613 -1.2350842 7.51044 14.09775 3.8892782 -1.2747412 8.117907 -4.162423 2.6321943 -2.431822 -4.2220216 1.2247787 0.3303061 -8.509166 -0.34953544 -0.88308644 2.0272841 -1.5217302 6.8699694 7.2260733 0.55711997 7.558785 3.4461951 5.4488344 -3.2210066 0.54970026 1.39464 -0.6726688 -3.6924605 1.7901111 -9.119329 0.36062422 10.788149 0.62950134 -1.3890768 3.9518044 1.2126728 3.3652868 -8.271571 2.5569928 3.6853495 -6.4880524 2.1508622 -1.377821 0.9205747 -6.4338846 7.65089 1.5242704 2.8535347 -7.213631 -2.1011062 2.4406722 6.419533 2.4428155 -4.4154487 1.8567871 0.38173038 9.132859 -5.7748966 0.9712976 2.584128 4.587539 -1.7893293 -3.0863097 1.4104779 -1.2011436 -0.37129202 -0.02502191 -0.12453196 5.2032204 -0.70674723 -7.1537356 -4.073602 -0.3216078 5.0328975 -3.0126975 0.6706985 1.2802031 6.2418904 -5.731908 -0.68696254 -6.7852015 -2.171157 3.461525 -2.1838374 -4.768841 4.5610886 7.252903 7.793997 9.536674 2.3779821 -3.0851781 0.9729037 6.0800185 -15.9049015 10.385538 10.66828 -7.6229057 5.974526 8.394614 -2.8536873 -6.3337603 3.9594345 9.627823 -3.1457095 2.9994078 1.5465459 11.170403 2.9717436 -1.4205179 -0.38662785 2.2581177 7.6296787 8.870569 -10.391743 -3.0351872 8.858113 -7.950774 -0.09560212 0.6936558 -1.3771325 -10.506514 2.2926233 -1.3341509 0.24594906 5.2079062 8.796797 11.165848 -3.401177 -12.631893 4.0187364 -1.9527297 -6.547544 4.271265 -1.2932105 8.464326 7.7131176 -5.0805197 3.322899 -0.9885172 8.24438 0.24722359 0.21858585 -2.504959 0.08587296 9.831445 6.1994295 -4.4425926 -5.4394855 -0.054936677 2.0586977 -8.372469 0.8510742 5.83225 1.9761133 -2.495403 -3.2012413 5.368676 6.632682 4.5100217 9.705969 -0.96903056 -1.7499117 0.7122766 5.504109 4.6511354 3.466953 4.5494323 1.8176 -0.43048275 0.98799247 2.7970576 4.6210403 5.5607233 -3.8703659 0.79027164 -4.7494235 2.5625422 -0.60216844 1.0467316 -0.51717347 0.9873094 -8.52225 0.57658184 -0.07984775 -0.30885917 -4.2944508 4.0638027 -4.3179393 -1.1941288 2.1988533 -2.7608798 4.907782 -12.584105 -0.408043 -7.988605 0.8223065 -4.1115274 6.0498075 2.7472773 0.37903655 0.28382936 -2.4100974 3.8215804 -1.9483578 9.654913 -1.8120314 -7.025814 -6.473548 -2.3810043 -2.6697702 -0.5143934 -3.5720181 5.5717425 2.46557 -2.7025218 -1.9789861 -4.8695545 2.8671484 9.075562 2.2197275 -1.6714592 5.173677 3.502566 -1.1749876 8.997103 -5.483683 -7.906106 -1.8527486 1.538758 -4.31989 -1.7583008 -2.5925846 1.7795869 1.892869 6.097875 -3.2173693 7.9418774 -2.6392188 -4.1440773 -0.9548889 0.8001162 0.122033656 6.180671 9.934322 1.2504337 -1.5217092 2.8832498 -3.261722 -6.155107 2.413056 -0.99247223 1.8371801 7.1120176 0.6910564 -5.260534 -2.5905035 8.069023 4.2997155 4.365633 0.6877914 9.157162 -3.5606184 0.8691455 -7.741343 2.132376 -0.17659146 2.864705 3.4443984	19-hydroxythromboxane A2(1-) is a thromboxane anion that is the conjugate base of 19-hydroxythromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a thromboxane A2(1-). It is a conjugate base of a 19-hydroxythromboxane A2.
49799046	4.7104692 10.742714 1.2014159 -2.479115 -5.3679347 -21.357933 -8.063781 -3.6128538 14.540154 13.531939 6.00883 -6.9716196 -11.999783 20.871151 8.2323885 1.0166057 18.669716 -8.989646 -32.1435 16.19623 -11.22603 -24.667114 -21.1081 -1.3708528 -19.371683 5.072068 -0.87222946 21.74198 1.8198462 -12.149419 5.557662 1.2120992 0.40083188 13.450311 29.131144 -3.8092482 -6.143545 14.5582 -7.3039308 -3.3068874 -17.930122 8.172889 14.023866 -0.6384063 -0.5977113 -6.741938 1.9700326 2.3036268 -3.3426888 23.735516 11.625936 -11.217475 15.910798 -4.637088 15.789779 12.297837 -5.7101417 17.977993 -6.0492277 0.5534547 12.355477 -13.784833 -4.5244775 21.576729 -8.698093 -6.297676 5.8224487 9.278297 3.6659896 -12.1322 -8.101778 5.629432 -15.1198225 3.7747653 8.014593 -10.519115 -15.598843 22.028885 3.1885705 8.370021 -12.571794 -5.9598956 -1.6760409 12.268639 6.0983787 -11.465223 13.60008 -5.146635 20.592735 -9.743897 3.7459972 -2.2636507 -5.793579 3.4221828 -5.875849 3.0475864 3.0422735 4.6766667 -2.2099438 -6.553403 9.591878 -14.130982 -19.71263 0.9827295 18.8505 11.065861 -7.9851894 -10.256876 -6.8981977 12.734725 -15.307004 9.117549 11.696526 -2.9679115 23.905352 -15.299967 -4.4278297 2.6631544 15.528827 13.217008 10.118775 7.722426 -13.525676 -5.198203 15.633092 -31.632486 25.02325 10.163757 -17.358171 16.758015 0.51336926 5.536104 -21.715601 17.866554 29.585653 7.655704 11.0747595 1.1933805 19.320776 20.451954 -11.79601 -0.14848368 3.576742 6.6878467 15.466932 -9.794057 -13.809843 19.676437 -17.864481 1.743822 2.333598 2.3122926 -12.976314 5.7086124 4.6295304 3.1716485 21.666954 12.659027 22.077475 -8.862013 -22.120464 2.057605 -14.134156 -4.267435 -8.806804 -2.8997996 35.055798 9.774197 -15.516651 -4.4400425 8.291745 14.589835 5.709028 -1.2680182 -7.074942 -1.806569 7.2522025 17.71254 -3.6117125 3.4649003 -16.204739 8.295219 -17.776608 -0.45752925 6.8251762 -3.867245 -0.08778724 -6.0390954 5.4883795 0.5264851 12.927778 10.408552 6.4267054 0.5186524 6.6476674 6.736054 9.150906 -0.7058589 5.2092404 6.959362 6.965568 1.6087604 11.430918 21.71755 11.490336 6.2317805 1.0452793 -0.016775846 0.3220742 13.041591 3.3366842 -6.169195 -14.218756 -12.883277 -2.3569455 10.773406 3.2349823 -2.9741817 0.009378195 -3.3757086 4.735524 -11.228316 -2.908377 6.9331274 -1.1962962 -18.230423 -13.074748 2.6426184 6.7457385 10.077701 -0.7540554 -0.52844954 11.116526 1.2085661 -0.8206287 4.643766 12.537646 2.6147544 -14.593623 -15.924867 -8.524214 -4.2633505 -8.068909 1.9810166 1.4109998 0.16669595 0.86519843 -0.24088937 -4.4415865 -11.996502 5.8142605 3.5700834 -7.77259 9.951811 6.738505 16.575108 6.2356286 -17.396326 -3.4120982 6.7113495 -17.094975 0.33244547 -3.7979426 -1.130405 -5.7185087 -10.61818 6.4969954 -1.3026962 14.034709 -1.5577587 -0.3477229 -3.2955031 -5.802601 7.7530856 22.588026 7.5817294 -3.4630466 -6.0937166 0.50330913 -0.8792977 -11.412623 -8.956588 1.6176761 5.280182 6.726953 -17.689787 -21.858953 -6.2185793 22.343088 9.019372 4.560058 -9.033638 31.01839 -0.73888934 -2.7774842 -25.030842 -0.095560126 -8.295856 8.084698 9.098153	Mannioside A is a steroid saponin that consists of pennogenin attached to alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranosyl residue at position 3 via a glycoidic linkage. Isolated from Dracaena mannii, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a 17alpha-hydroxy steroid, an organic heterohexacyclic compound, an oxaspiro compound, a disaccharide derivative and a steroid saponin. It derives from a pennogenin.
21637810	5.2263145 8.813821 -0.7042073 -2.1865935 -4.5810895 -11.607422 -7.6751757 -1.8780601 8.252471 10.5349045 8.524827 -7.25262 -7.2038093 18.098654 6.26741 0.5165146 16.261398 -4.7577415 -20.829569 11.014506 -6.493684 -18.191484 -15.086596 1.3106999 -14.6355095 2.1838844 -1.7585447 19.080275 1.1461537 -8.677061 3.646599 0.4534029 -0.4450568 9.750566 18.949718 -1.0612338 -3.312881 9.98305 -5.534518 -2.4096239 -11.190459 6.140917 13.614632 -1.8486062 -0.49358597 -5.6053224 2.0765886 -1.260571 -3.0268397 11.944752 9.523483 -9.38496 10.162988 -1.209918 8.081277 10.11142 -4.7578106 10.974335 -4.5783834 -1.3890086 10.791536 -10.764487 -5.262531 17.939604 -5.342583 -4.8011603 4.7033424 6.6257634 3.8979826 -6.4308143 -7.6872106 1.0677869 -10.094957 2.7874424 6.3020535 -6.395993 -8.219935 19.78194 4.6552205 7.469337 -8.195968 -3.8838427 0.95339555 10.184631 3.2587621 -9.5584755 8.144226 -6.588945 18.559116 -6.6945553 3.515715 -1.1733468 -4.7854085 2.0555127 -6.103612 4.8004193 1.343222 3.782146 -3.2575228 -5.8139668 4.1509614 -12.215421 -14.061484 -0.40190807 14.158919 9.1165495 -6.3152146 -11.555128 -5.5091786 10.83009 -12.366911 6.850878 7.330121 -0.98351836 16.414276 -9.014374 -4.063939 -0.8480393 10.994806 9.329898 6.183769 5.4347157 -9.814781 -3.1648107 12.704055 -21.785305 17.105467 5.8724327 -10.486911 11.333504 1.1270705 4.6558914 -14.814211 10.066685 18.80869 6.249592 8.341671 1.8584394 12.300948 13.686049 -6.960428 -0.42516539 0.86346126 5.101064 7.431242 -6.064672 -9.739562 11.369262 -10.2649355 -1.5868381 -0.49042073 0.63620555 -11.049748 4.355258 4.401022 1.3143544 13.260254 7.578464 12.752683 -5.8488665 -13.378664 2.1394992 -9.469284 -3.6645474 -8.891197 -2.0056727 22.809036 6.2500763 -12.566422 -5.663928 4.9030495 8.607851 3.769291 -0.47377267 -4.8957696 -2.4200566 2.9062574 11.886644 -2.195689 4.473792 -10.337337 6.8355975 -13.380798 -1.1576502 4.969309 -0.99834013 -4.174936 -0.8186778 4.5540347 0.97915494 9.474049 6.0123982 5.0354757 -2.963841 5.063359 3.8037624 9.594156 -1.8728827 3.078176 6.1874733 3.9277635 1.5526545 6.5893145 15.16088 8.546552 5.6875653 4.140415 -1.023835 2.6964989 9.99729 2.5550776 -3.4151764 -9.744521 -10.798399 0.10680275 5.0921063 1.4230695 -2.966805 -1.5847869 0.21731974 5.6385713 -10.053375 -3.1375234 2.0175278 -0.056566916 -14.571021 -5.870086 1.7847348 5.342077 6.4509683 0.15953934 -0.2887149 9.28693 -0.412709 1.0917565 4.4846835 6.398668 1.3192995 -7.783885 -12.833793 -7.8544817 -3.317274 -8.93978 2.6803515 -2.6536672 -3.1304955 0.4646435 2.3749778 -6.391379 -10.110943 4.1996555 1.9290054 -3.3470519 4.6979837 2.4243004 11.96228 4.4524736 -9.260022 -0.35208106 2.3669107 -11.71206 0.16285977 -4.464563 1.4634519 -4.746222 -8.121525 2.7240217 -1.1211747 8.214679 -0.40452418 0.7630092 -3.1642065 -4.047664 8.709783 16.502367 2.4547782 -2.5465946 -1.7202802 -1.5020561 -4.1545095 -12.847813 -6.586171 -0.610013 5.264132 3.6919723 -12.716678 -16.513548 -2.2104816 14.511261 4.914655 3.5636296 -4.8534136 22.399345 1.6793944 -2.8026214 -18.895512 1.3680696 -5.877712 4.011038 9.632003	Deacetyltanghinin is a cardenolide glycoside that is the deacetyl derivative of tanghinin. Isolated from Cerbera manghas, it exhibits cytotoxic activities against oral human epidermoid carcinoma (KB), human breast cancer cell (BC) and human small cells lung cancer. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a monosaccharide derivative, a tertiary alcohol and an epoxy steroid. It derives from a tanghinigenin.
5460126	-0.5720204 5.956672 0.65751445 -2.7844894 -4.48951 -8.100858 -3.2979767 1.5931668 -2.5491748 1.2689567 5.395331 -5.1384196 -1.3201702 2.2842205 -0.6025096 -0.6028078 -1.0977786 -0.5571779 -9.064594 2.8005626 -6.2274165 -5.4157057 -2.0867076 -3.7160373 -3.791938 2.4329157 2.4631844 3.6033607 -1.8325286 -5.0667896 0.11102073 -4.478744 -1.1147798 3.2820683 4.8184032 4.1149354 -0.5623112 2.3559105 -2.6053896 4.6488233 -3.192061 -1.6663847 -1.3356416 -0.7832476 -2.6353781 2.1598082 0.65250695 1.5903246 -3.0938203 3.5722735 5.300848 1.6666212 1.7508767 1.5250615 3.4075453 1.1907725 1.4289296 2.3964553 -1.6798574 -1.122804 0.15581036 -4.0173736 3.0548608 3.2935088 -1.6769671 0.944985 3.8779945 0.6020275 -0.8328739 -1.136258 2.7538643 4.702328 -3.2412467 0.03890758 -3.6541345 -0.18519256 -3.6466792 0.37211227 0.46570787 4.21329 -3.632383 -3.9774425 0.16454965 1.5025368 1.4034604 -4.6591773 1.2725037 3.0917444 3.7464535 1.0528232 -0.7515452 -2.700809 -0.72081965 1.2099622 0.0823959 3.7495883 0.39860886 0.21675256 -3.255361 0.57352805 3.6796148 -0.27730405 -3.6137238 -4.2949023 0.25117233 -3.0621364 -3.443094 3.6264498 0.15587534 -0.46786284 -2.2223802 -4.1140294 -2.8812068 -0.12262802 2.635658 -0.9709114 -2.0834827 2.2188745 2.9378781 2.8756776 2.6772454 1.3335036 -4.1830726 -0.5569359 1.3128301 -2.985172 4.3816714 6.7310095 -2.5856655 -0.118429415 3.3838484 2.231039 -3.845804 1.2362634 4.4906282 -1.9380176 -0.54881066 -2.0428813 6.462719 -0.3450426 -1.3198938 -0.8232647 0.19944513 4.519269 5.604668 -5.5590124 -0.1647639 1.9085264 0.053776562 -0.629549 0.69533134 0.011837818 -6.215597 0.40281507 2.6106904 1.260365 3.7177906 2.3448439 3.2387464 -0.93970746 -3.8672662 2.2358718 0.10445604 -3.542432 2.2187917 -0.8520261 5.3942137 -0.26467344 -1.0087478 1.380013 -1.1021688 5.594838 0.95246977 -2.003862 -2.3037758 0.71320754 6.4174185 4.9050994 -1.9402819 -6.874956 -0.3145374 -0.6158914 -5.7317114 1.5563765 1.228792 -0.440423 -1.3665557 -0.41558498 3.613342 2.4460275 3.1853096 5.0632634 2.0667856 -1.5079464 -0.0374555 2.142537 2.2898917 1.2198508 -0.38183007 -1.9416589 -1.3224494 1.7090621 2.3266287 1.6042176 3.4938607 0.2578336 -0.27402014 0.47093886 4.009023 0.4294497 3.506711 -1.1757107 -0.14516744 1.4425997 -0.21770746 1.3448949 -1.6620839 -0.35383523 2.6149216 -1.5157049 -1.333112 1.2337979 -0.29014432 2.0221875 -4.3125987 -0.15199731 -1.9131789 1.3365272 -4.023555 4.1734653 -0.24489135 2.6565568 -1.1109459 0.36576205 3.7019253 -4.4018326 1.1373113 -1.357878 -2.8115332 -2.595347 -0.23449145 -0.58283496 1.1414629 -1.771576 5.41502 1.010357 -2.8066583 0.15865862 -1.8253434 2.606561 3.6761315 2.2988453 0.16567098 5.164703 -0.4336372 -1.2651054 2.5119097 -1.4327146 -0.061656367 2.5222661 2.5944011 -2.6513638 -0.3199531 -1.591321 -0.66852176 1.9517047 3.2713084 0.6077999 4.6581244 -3.0976286 1.5829623 -1.3534448 -2.8067222 1.2514246 5.4710684 4.7470036 0.8554856 -1.6314728 0.3259263 0.14255337 -1.7133603 0.5556896 -0.83337724 2.5149457 6.8758736 -0.39562663 -2.2427945 0.8267776 3.8991253 2.791604 3.7083342 -0.074068844 5.1898465 -6.311345 -2.0806558 -3.6833158 -3.6355166 0.806962 4.144254 0.90143144	Aldehydo-D-glucuronate is a D-glucuronate resulting from the deprotonation of the carboxy group of aldehydo-D-glucuronic acid; the major species at pH 7.3. It is a conjugate base of an aldehydo-D-glucuronic acid.
62300	2.277115 7.2733874 -2.3769686 -4.5488367 2.35157 -5.108399 -9.468959 4.7939873 -9.6786995 5.6521544 5.654893 -6.975284 -0.429839 7.620445 0.9299772 -3.3606915 4.935271 1.4425784 -6.568088 5.8528743 -7.7792873 -0.47648567 -4.052577 -9.104375 0.27236333 0.5669534 0.4633466 8.805817 -1.9589012 -6.134035 -1.1791661 0.23770979 -0.9892677 4.8386765 0.96636325 2.7504447 4.578409 5.642562 -2.3624275 -0.30342045 -6.264405 0.3168394 7.099299 -2.4196696 -4.9936075 -1.4130536 6.928872 -5.926277 -1.775773 1.9404587 7.127224 1.4760112 3.1585371 1.3350215 -4.803993 -0.093815275 -0.8434224 -5.7707562 -5.6414213 -0.01107258 1.4069387 -1.7870401 -0.09284973 5.8809767 -1.0546215 4.078945 -2.083664 -3.0992157 0.5487097 2.356457 -2.168333 1.8387936 -2.3750627 1.3285751 -1.4920797 -2.7434528 0.63377035 8.372164 7.541524 6.347113 0.59921247 -4.6675334 1.2767698 1.9423299 1.114395 -5.178326 4.6177607 -0.5889388 11.053213 -2.8973618 -0.4819272 -5.2084026 -2.0426338 0.28476787 -1.7913755 3.469901 -3.3841918 -1.6712689 -6.035497 1.3643571 -2.7795827 -5.076633 -6.2125864 -2.8712463 1.8545856 4.170316 -0.31553793 -4.886054 -1.377724 5.460437 -4.628889 -3.3352408 -5.234728 -2.8512218 6.792923 -5.765541 3.5158758 4.484038 0.3471701 7.1069956 1.7828746 -1.2965629 -6.084933 -0.06383952 8.007333 -9.3052 7.0669703 8.626117 2.8449085 3.8929121 10.13208 -0.8780331 -12.304578 5.7385807 7.706135 3.2257972 -0.5271633 -3.5291233 2.4849143 2.837039 -4.180072 1.9683199 2.1458502 3.545574 8.629149 -6.7477307 -2.7312775 4.5316467 -6.2388325 3.6558137 7.5110736 -7.1280675 -8.057024 1.4189054 -2.928021 -2.2683594 4.1982617 1.3785763 4.164505 -6.825906 -4.0807385 -2.3574538 -8.111184 -3.8996167 1.2993927 -4.615714 13.226661 3.687752 -3.1671622 -1.0427389 -0.6194293 -1.9740188 8.391352 0.752384 4.0716376 -4.489502 5.2160883 1.5539012 -10.242504 -0.80130994 10.6246195 2.6166768 -6.143407 0.15090176 6.680763 1.3774952 -6.1246667 3.936627 -1.9919057 2.0677016 10.7132435 -0.74384534 0.4383941 -3.9862041 -4.4273686 -2.7761347 3.0807323 2.0195773 -0.19763456 2.7255528 2.3734853 -9.041396 0.63356423 2.2468941 2.8273492 2.9328697 2.3937883 -1.3538129 4.4919496 5.933681 -0.9704434 6.2592497 4.1210184 0.9298286 7.843954 0.9404188 -3.6418033 -1.3506551 -3.5949488 -2.7832127 4.2275004 -8.517025 -8.289839 -4.083529 -8.268724 -0.18130633 4.2210255 -1.6702421 0.22992547 -1.3436711 2.1115663 6.0399966 2.2341833 -2.7186337 -0.29273853 3.4068909 -1.5719737 1.9560133 1.4535526 -1.7142483 0.24453038 -5.5981913 -5.3463984 2.287649 -3.7583182 -4.246403 4.3834524 2.1937912 -7.9253435 2.2333617 5.842525 6.4182086 6.331044 -0.47124046 -5.51347 1.0481136 5.757546 -5.0066614 0.00806614 -8.3795805 -1.7779788 -1.436028 -5.6383786 3.6845675 -6.1053042 -1.7797978 -2.4709244 -1.2974291 3.0237503 5.759768 -0.33394185 -1.5333757 0.9969592 6.375283 12.674949 -6.111892 -1.6306343 2.2512207 -2.0245817 -2.9824378 -9.894234 -6.9492655 -4.5881543 5.3475647 2.813543 -2.0383413 5.113695 -3.683405 4.185281 -0.2830144 2.1869752 0.24794993 10.013379 -2.9465184 2.5619159 -8.298605 2.749596 0.9886454 1.3694954 6.50081	4-fluorofentanyl is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-fluorophenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It is a member of piperidines, an organofluorine compound and a monocarboxylic acid amide.
13307233	5.0641017 7.80586 -0.36620829 -3.3536465 -6.1141276 -8.224294 -6.4466233 -2.1252825 5.526655 9.587767 7.8937087 -7.034777 -5.009565 13.34409 3.7512603 3.457835 14.4746475 -2.5931528 -12.825097 7.897061 -4.39513 -14.348958 -13.076075 0.9608858 -9.622555 1.4157035 -0.33595327 14.694329 1.2311486 -6.198199 2.6942031 -1.0642581 -1.1273046 6.459031 13.03631 0.06072521 -2.549141 8.547581 -6.3111362 -0.2768828 -9.793353 3.9278488 15.001606 -0.83529556 0.20106384 -1.4204597 1.6854078 -1.0968717 -5.7050147 5.814032 7.763958 -7.1906924 4.5044613 -1.114889 2.145024 9.628156 -2.473232 10.637448 -2.5893106 -1.3896918 9.395734 -8.372991 -4.8269744 14.585668 -3.3244903 -4.717123 3.2574642 4.7633348 0.27129215 -3.931848 -5.7659874 0.60906583 -5.9498177 0.589128 6.8882732 -4.358452 -1.4466523 14.993917 5.1998906 4.9134083 -3.9866664 -3.9491596 0.47996342 8.998615 2.3193417 -8.7354 6.7926416 -4.8324127 15.10986 -5.1089435 5.635002 -1.5567763 -4.982189 0.34290487 -5.3516073 6.459526 -0.7921057 2.2583284 -6.9381676 -3.3183846 2.6641686 -9.220746 -11.940804 -0.51289237 11.317905 5.5158687 -6.5113683 -7.054254 -5.0569496 9.474167 -9.640564 4.5923157 7.965578 -0.94380015 14.182234 -7.0862365 -3.1473842 -1.5630044 6.5537114 8.164074 2.2724001 4.2790737 -8.346073 -1.640469 9.470877 -12.445614 8.497077 6.0951076 -6.0256042 9.006987 0.6870333 4.1501217 -13.080163 3.145005 14.951456 5.49694 7.756812 1.5148209 11.6187315 8.841558 -5.541798 0.5164176 1.255693 4.2190585 1.9278519 -5.866693 -8.995098 6.713145 -4.7861695 -0.47652492 -2.5932627 0.29465234 -9.137044 3.1482642 4.431281 1.0478989 9.397984 4.974078 7.1955757 -3.9747086 -6.8052926 1.025142 -7.7737613 -2.6805358 -10.952561 -2.5592034 15.851374 1.5458469 -8.927086 -4.625681 0.80910563 5.271444 3.9031425 -1.924939 -3.7731273 -1.6915257 2.2575645 9.007668 -2.7377796 5.263414 -7.133243 4.143426 -13.222423 -0.38548613 5.2842836 -0.03690049 -3.1715214 1.3237851 2.3622046 0.65720963 9.1204815 6.0083194 5.256146 -5.3824925 3.2629669 4.3549147 11.305473 -1.209661 2.2558768 4.7458076 3.8676064 1.1490097 5.074514 9.637219 8.27881 5.193866 5.362245 -1.939939 3.4572499 8.623336 3.1985977 -1.0555955 -6.6124125 -8.93034 3.275756 2.0253189 0.3545873 -3.966036 -1.4285791 2.6993685 5.0682855 -7.18581 -2.6683276 1.0568361 0.3657673 -10.925149 -2.983498 1.9971166 2.9977043 4.152054 -0.5150912 -1.5993415 7.252147 -0.4755782 0.7082068 3.8880098 1.521994 1.4796963 -4.4276924 -11.180213 -6.5440044 -3.1243906 -8.361764 4.2855377 -3.8780794 -4.062339 -1.7643111 5.7098603 -4.276309 -6.271871 5.195274 0.9794615 -2.9090865 4.955134 0.39804918 6.8471932 3.6923032 -4.008291 1.3285384 1.6374819 -9.117471 -0.9064135 -3.6841493 1.6547993 -5.0311604 -7.0486937 3.2436132 -1.615046 5.2828293 -2.1441035 1.2801056 -0.28939545 -6.364604 9.493306 10.493312 0.28760248 -3.618159 0.09838572 -3.7640388 -6.225357 -11.978958 -5.194104 -1.6271937 2.4245453 1.0426285 -10.268701 -12.971462 -0.71302044 10.994018 4.728456 2.621317 -4.469078 16.965075 3.1157174 -3.2995293 -14.462686 3.180927 -4.675976 4.569102 8.766114	Sarmentologenin is a steroid lactone that is card-20(22)-enolide substituted by hydroxy groups at positions 3, 5, 11, 14 and 19. It has a role as a metabolite. It is a steroid lactone, a butenolide and a hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
44586906	-0.16460124 3.8108895 -2.0741663 -1.4683454 -1.7156247 -6.572725 -7.5920825 1.5629227 1.0123432 2.254746 8.807865 -8.488747 -2.6251903 13.216028 6.467153 -2.047364 9.257959 0.410794 -12.411644 5.3396463 -3.3148968 -6.625182 -2.3530025 -3.699462 -0.7350307 0.33856982 -1.2551547 11.709574 -1.4318514 -3.6169503 1.5564946 -0.8357031 4.681765 4.60074 4.7665257 2.050259 1.0849808 2.5107706 0.684864 -3.1464703 -1.7669083 3.1156347 2.0812197 -7.8717027 3.0621812 -4.415702 6.877632 -4.9465823 1.3877596 6.088846 6.491811 -2.3967113 3.8377154 3.861156 -1.4434848 4.79012 -5.8135276 -2.8661098 -4.321572 -1.686849 0.7704627 -4.0929747 -3.5455852 5.6445155 -1.1714737 -1.8432996 1.7879233 4.288192 0.8097021 2.7473788 0.16552076 -2.8476787 -1.6317136 0.69659406 0.10873936 -4.546913 -6.3040795 14.067843 8.320496 7.9358606 -0.68721104 -5.042408 0.6230041 2.607408 1.4744233 -2.9122248 -0.73874724 -5.483136 11.811509 -4.967907 0.36240035 -6.11913 -1.916825 0.043360636 1.527076 3.0702333 1.1640884 0.77702713 -3.9207134 -0.6282177 -0.80543274 -10.794559 -8.420988 -1.1299633 6.680602 4.8876677 -0.26074815 -6.5612364 1.4661711 0.43798888 -5.464166 1.0192558 -1.0595162 -0.65565264 9.911693 -5.2984595 0.014185689 -2.2470858 4.5841327 9.661595 4.2687654 1.9889493 -5.135224 -2.2740986 9.145931 -9.833324 8.320299 4.4424715 -6.4310694 5.092265 2.5798707 3.0204468 -10.133769 5.16441 12.723977 5.3300967 0.14880075 -2.70531 3.044682 10.449644 -2.938513 -3.791894 -1.279598 7.294492 8.688498 -5.4213805 -2.6160762 3.1709447 -6.6942573 -0.8077856 5.426619 -2.508372 -14.093047 3.5772686 -2.9674554 0.76641315 5.750854 2.0293856 1.8877254 -8.997939 -4.267594 0.85055345 -3.2158237 -5.630053 6.8457355 -3.087 13.155579 6.153145 -4.2540646 -5.6159916 0.034206197 3.8014054 5.6290793 -3.1471016 -0.7924743 -0.50884366 2.8686514 2.498956 -4.136071 3.993087 2.4208148 -0.99108624 -9.943147 -2.9777203 4.4514704 -1.2017554 -5.9519353 3.734723 1.338491 1.3111784 5.2424173 -0.7995809 1.0743928 -0.29628077 -4.832314 -1.4800963 4.7571144 -3.1167283 -0.95939595 0.009428322 2.8270485 -6.1794457 1.6315607 6.6678033 1.3966299 0.8246182 0.32525992 -2.8971748 3.7248762 3.410168 -2.8152046 4.013566 -1.4223019 -2.8650227 4.529339 2.015766 0.51524293 3.2448595 -3.0739405 -1.9064171 4.3952737 -9.645601 -5.797686 -2.7985578 -4.0110455 -3.9003246 6.6753373 -3.282191 3.316468 -1.9547433 3.470709 7.811926 4.2360706 -1.264316 -3.0012403 -0.41939875 -1.0173389 1.8625604 -2.6298635 -5.755693 -0.35755703 -7.4060354 -8.294914 0.3499986 0.26540133 -2.2818203 4.3174176 0.62187004 -5.0256023 -0.9565443 1.8466557 5.8095264 4.839811 0.64611477 -3.5859437 1.7910492 4.1949162 -6.3005056 1.5128427 -7.866987 -3.270145 -4.2432756 -4.359083 5.1156354 -7.2877812 -1.1707329 -1.9371321 -0.42333433 2.2846997 5.722008 5.023926 -4.700357 -0.71158606 10.910426 12.109744 -1.7050109 3.4929893 5.0512323 -0.09077892 -2.8141022 -12.431863 -6.90153 -6.5629563 8.079361 4.4379745 -6.3842053 -1.2357116 -0.81083906 9.900318 2.6785731 1.2231703 0.031968605 11.427115 -1.5104719 1.5660659 -7.472482 2.377496 -2.4297962 2.319325 6.5813365	Chaetoxanthone B is a bridged organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by a hydroxy group at position 7, a methoxy group at position 9 and a methyl group at position 2. It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has a role as a metabolite and an antiprotozoal drug. It is a member of phenols, a bridged compound, a cyclic ketal, a cyclic ketone and an organic heteropentacyclic compound.
118797921	5.5739803 16.881516 5.8185897 -12.967415 2.862887 -20.834602 -5.0820894 9.818957 -4.482191 9.563853 13.474929 -16.630909 -0.28239444 -0.02195725 -0.43422294 -7.141924 4.141723 9.079243 -30.640053 5.5735373 -11.768235 -12.333673 -3.0208747 -24.801048 -11.740809 14.722841 2.109228 20.717276 -10.3564625 -13.163499 2.07299 -9.4359865 -2.0917566 14.968644 25.451908 11.013801 -8.735628 29.366747 -2.1106555 12.501959 -9.602734 -15.352432 -4.742572 -7.307637 -22.402884 1.4504404 -3.8484018 9.487744 -3.5475812 20.550013 19.979788 7.2583485 16.380816 10.735249 17.31642 -14.294495 -0.31060866 1.9739692 -2.7850835 -8.21353 -0.12514885 -24.552511 2.9536269 28.260351 6.8187656 2.218641 1.5696572 -0.56308615 8.967223 -9.670586 1.5779014 -0.122035265 -15.477091 13.433648 -3.250758 0.351696 -12.203027 18.909073 4.3289866 5.2618613 -15.362074 -6.896572 -0.9421992 15.698627 5.000444 -0.7829071 11.4770355 7.3407145 27.025045 -15.7551 4.864453 9.232992 12.971592 -1.8955522 -1.1893675 -3.668398 10.428266 -0.04274913 12.130896 10.936697 15.727125 8.896503 -16.799088 -2.2678668 -13.510774 10.345585 3.613274 2.6041994 8.6545315 19.789093 -13.107237 10.688405 -15.323695 -4.4178767 8.310652 -3.1823132 -8.187984 10.803909 17.688677 20.190918 28.301685 6.2229176 -16.768799 -2.7059789 12.128186 -39.12167 23.111917 27.22997 -5.302581 20.375715 21.914968 -10.946557 -13.529133 14.825979 26.755365 -3.8498135 12.310332 3.3393466 32.28539 8.918438 -14.766149 1.90887 2.2506487 9.714124 31.501663 -32.606915 -12.583724 28.991936 -22.979652 3.4256449 11.411317 1.8895578 -20.708784 6.2709384 -9.740237 10.264231 20.120161 25.423294 38.503155 -6.503535 -28.740799 7.0271115 -15.408883 -13.443099 17.549526 -0.18022363 25.166656 21.610054 -15.449958 13.336365 13.280962 22.751791 0.9973 2.4335868 -5.062859 0.024334654 31.889856 13.726269 -22.158842 -20.724651 -2.9438772 3.6246097 -13.766957 2.3050904 14.931037 6.152835 -0.93933415 -3.1687655 10.736949 14.665842 7.3925753 28.86579 -0.9726436 -0.1915129 0.27520204 7.4624925 6.315871 13.577072 8.562491 4.148994 -12.408083 -1.7318333 10.253462 11.712469 7.827621 -11.915175 1.0110297 -0.05254311 3.0554292 6.9645715 -7.3968863 -0.82978 7.234989 -18.221231 -1.244411 0.72231406 -11.727201 -3.835648 22.223763 -9.852307 -9.038276 10.719064 -11.572404 14.072361 -36.181194 -0.26041365 -15.610661 1.2833226 -9.261741 13.420131 5.083066 6.5693593 -9.143366 -8.965359 0.8385401 1.9174079 29.650257 -1.7316525 -15.400509 -3.42306 -4.5926166 -5.460519 5.1242723 -5.8178244 10.193368 7.2894926 2.3300295 -6.9628415 -7.3528314 15.378878 14.102165 -0.6465862 -5.437426 5.617489 8.474742 -1.0988091 12.172299 -21.557991 -16.318817 -5.1727653 1.1356692 -12.852348 -0.47187978 -8.802011 13.276115 -1.4295363 6.3468084 -10.326021 18.358608 -7.7128882 -10.336291 -5.167672 3.6941864 2.9083638 8.967566 31.704317 -8.812218 -13.414431 17.993853 -5.3528595 -7.56312 -2.666962 -7.8280077 -4.245817 20.772093 5.5228734 2.1257157 -9.415198 16.244087 12.156402 16.066458 0.559865 20.136303 -2.1607242 9.839209 -18.241352 8.031605 -1.98206 11.14008 11.130528	1-[(13Z,16Z)-docosadienoyl]-2-hexadecanoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl and hexadecanoyl respectively. It has a role as a human metabolite. It derives from a (13Z,16Z)-docosadienoic acid and a hexadecanoic acid.
25137855	2.3321993 10.463091 -3.550061 -1.7012888 0.5417182 -2.7669487 -13.654337 2.674756 -7.5700617 8.981232 5.9044013 -5.278384 -2.569238 12.791762 0.39832687 -1.5253823 9.069842 1.2295614 -8.80715 7.539292 -9.933496 0.7319534 -5.5052576 -9.629262 -2.5846944 1.2755405 0.5792261 10.737842 -1.3061334 -5.248975 -3.1565428 1.7002435 1.2314633 7.365115 2.9375515 1.3871622 7.1619115 4.86048 -4.237189 -3.3240578 -5.9106846 -3.890631 7.427716 -2.1605074 -5.511541 -1.2322043 7.730128 -7.6521072 0.17699653 -0.644344 6.940104 2.3503346 7.103649 -2.1570659 -5.424155 2.2213519 -2.2610533 -6.6512017 -5.388996 -3.2820888 5.5294185 -2.3865178 -2.0761113 5.917231 -0.16902094 2.539405 -0.8343576 -0.47960392 1.3429182 0.7390631 -1.0835869 4.995736 -2.23206 -0.90174735 -2.0394638 -4.771666 0.5322268 12.09326 10.783063 5.234835 2.2262845 -4.7306533 1.7717725 3.2577841 3.3872025 -6.122707 5.085635 -0.4593596 15.780043 -4.721841 -4.186732 -7.7336955 1.3757955 -0.98978 -4.1858587 4.643473 -3.2721112 -0.9903032 -6.176908 4.2067 0.691536 -6.3176556 -5.6117525 -2.3827019 0.51999384 5.565697 1.1038518 -0.77306944 0.047601603 5.602044 -4.4212303 -2.190649 -4.850089 -3.9779608 5.7710133 -5.9795876 -4.4726987 2.1942804 2.4486303 7.1011434 4.668273 -3.4641654 -7.228769 1.2109696 6.269791 -12.473364 11.435619 10.143081 1.3700535 7.363302 8.909431 -4.4662957 -15.456396 7.551325 10.824364 5.1534786 0.4502205 -3.44171 2.6522863 4.722971 -4.7361827 4.120753 6.127315 8.05973 11.897323 -9.018045 -7.4039793 8.985906 -8.408945 4.5360494 6.780696 -9.402308 -7.119776 4.106461 -4.3778057 -1.9335406 5.0222654 6.261978 5.1696796 -5.3812466 -2.854124 -1.1991844 -10.621113 -2.6707554 -0.56553113 -5.591461 14.691273 3.4262903 -3.9916742 -1.1212136 -2.5279348 -0.52638674 9.322191 -1.5998024 6.6638813 -5.1686773 6.397166 2.2617593 -8.026434 2.7570965 10.384073 3.1903799 -5.783677 -3.6164846 7.472192 -0.61353266 -7.566343 4.9623528 -0.028859615 3.8079438 13.532404 2.2593195 1.302325 -3.984667 -4.4930243 -0.79742724 3.2281728 -0.6354244 -0.071695484 6.586988 6.35355 -7.2301035 2.2146564 2.2611315 3.4224737 3.8397624 -0.46772534 -7.3866324 3.3693328 4.2683105 -0.48613566 6.4782104 3.4443512 1.2914755 8.76847 0.0903947 -2.680517 -0.34381828 -5.0275393 -3.1615198 8.086745 -9.215144 -6.105687 -7.128981 -10.70644 -3.9820354 0.64382577 -3.0848484 3.0302413 -1.035032 4.8042126 8.905266 6.4204254 -3.170659 0.17365995 2.1460729 -1.4112158 3.3776836 0.3905603 -4.585844 -0.55693257 -9.120585 -7.6385717 3.4614215 -2.7802038 -1.7815332 5.339972 2.9643943 -10.199438 2.0158598 8.054214 9.907986 10.189785 -0.37239334 -4.4391346 0.77495056 6.963503 -9.218439 -1.6215008 -9.006043 -3.5530667 -0.9184991 -7.59645 2.2048132 -6.4663076 -4.4834723 0.111124694 -2.7541215 4.326705 5.313939 -0.710373 -0.39731154 0.9358326 6.375854 15.867102 -4.2982783 -0.3798794 1.5138499 -4.0583963 -5.1916733 -12.855028 -3.181717 -9.269415 4.284557 6.5295715 -3.337372 -0.972281 -3.9984365 3.0240703 4.4054275 0.735883 1.7069697 11.79985 -3.2181754 5.4304 -9.813515 3.9230056 4.5476975 0.7791598 5.772348	Flupenthixol is a thioxanthene derivative having a trifluoromethyl substituent at the 2-position and a 3-(4-(2-hydroxyethyl)piperazin-1-yl)propylidene group at the 10-position with undefined double bond stereochemistry. It has a role as a dopaminergic antagonist, an alpha-adrenergic antagonist, an anxiolytic drug, an antidepressant, a first generation antipsychotic and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a N-alkylpiperazine, a member of thioxanthenes, a fluorine molecular entity and a primary alcohol.
54671991	7.407402 16.066109 5.5360904 -5.854212 -8.676867 -33.475082 -5.2459974 -3.4632328 24.585361 17.20226 11.56613 -14.751959 -17.414852 28.57465 13.04484 -1.5954145 28.334679 -15.485603 -47.566162 22.698818 -11.386771 -39.823112 -28.225365 -4.958068 -28.013622 5.197547 1.4615754 31.471415 2.2339308 -18.495193 8.08228 -0.7381098 -0.22532344 20.368736 42.761986 -3.0216045 -8.953603 24.270237 -4.063688 -1.0106167 -25.740751 15.067863 19.496124 -4.5578637 -6.5615225 -4.322884 -0.7450863 9.060092 -4.5445514 37.013264 20.331528 -16.580688 19.163801 1.4082122 25.187876 14.854279 -7.6612597 26.103132 -8.047986 -2.5070598 16.640604 -21.825443 -4.942658 30.932194 -16.682238 -5.173736 9.604583 7.87551 4.034938 -16.46434 -8.6727495 7.6463194 -25.78783 5.555727 8.671952 -14.294191 -27.708208 35.081715 3.7598548 12.991561 -20.602303 -13.053785 -7.407994 16.817995 11.220029 -11.532557 15.687056 -4.7842445 28.142311 -10.684406 3.780761 -3.388284 -7.3856936 8.177129 -5.1355343 0.21801144 13.4443655 8.85235 -7.6912327 -12.087163 15.732142 -17.698046 -26.885885 1.2424146 19.768847 16.39126 -10.261679 -17.535088 -2.941024 20.542347 -20.563528 16.860102 9.302629 -4.4943333 34.698277 -20.303324 -6.247653 5.979681 24.716732 22.73669 17.242819 11.149084 -20.008532 -9.679212 21.75629 -48.354015 36.542217 16.158112 -22.024656 23.57893 0.29368296 6.3781605 -33.4387 26.854156 45.30002 16.088413 12.721844 -0.96165925 36.72845 32.341763 -20.611277 0.5997168 5.6358366 10.866373 34.031498 -24.04817 -21.540009 29.813074 -23.382086 2.4739716 4.177752 4.489411 -23.171703 9.211864 8.281251 9.139913 32.448555 23.01904 41.832493 -13.637085 -35.086792 5.6057158 -18.371313 -6.8754554 -10.164974 -1.86218 55.51429 16.980783 -27.25644 -4.4587317 18.899984 28.867939 9.420114 0.34804493 -9.480665 -2.2688031 15.62112 28.23667 -8.860651 -0.3924943 -22.93293 8.951664 -28.665186 -0.38242814 9.333648 -5.8083515 -5.5211763 -8.246018 5.8979254 -0.84539986 21.881632 16.612728 10.786532 0.7228373 10.515094 9.896463 15.85079 -0.94566256 5.733883 8.851853 3.347267 2.847812 16.009638 34.148643 13.250683 5.2199025 7.11842 1.2801623 4.610984 21.878708 4.5996594 -8.948943 -23.42309 -18.534779 -3.423635 15.664388 -0.74850035 -4.2899647 9.931562 -2.351612 4.9462876 -7.5996075 -9.708381 12.888692 -5.195154 -27.03707 -19.057695 10.517223 12.140821 16.586216 1.2528596 5.5341372 10.214838 -4.5715113 -0.2690536 8.1188 22.33005 -1.02531 -26.03992 -24.869892 -12.227996 -0.0723654 -9.404558 1.1475767 4.2146215 -0.85182226 0.25658882 -0.5123508 -9.900079 -13.150633 5.783533 7.1652064 -14.194672 8.326242 10.657937 25.513165 4.260354 -28.139824 -4.2498198 6.3148017 -24.083416 -5.53699 -4.0629773 -3.2151449 -2.7342172 -13.326887 11.869747 5.891386 20.48912 -7.7465277 2.4336076 -2.126721 -3.4998784 19.049675 31.08965 17.415674 -6.908957 -7.732865 5.453251 1.0010753 -15.8661785 -10.275826 0.18012802 2.1702237 11.521305 -21.47204 -23.289202 -8.619641 29.924122 11.165262 15.812848 -10.362117 46.223316 3.9237986 -1.071175 -41.44903 -2.808736 -12.870808 14.821523 15.797614	3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]-hederagenin 28-O-alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside is a triterpenoid saponin with hederagenin as the sapogenin. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, an acetate ester and a primary alcohol. It derives from a hederagenin. It derives from a hydride of an oleanane.
122198251	5.581311 9.214752 2.3043346 -6.739643 -3.2290628 -8.297188 -6.443493 1.6214435 -11.150682 8.906512 14.681262 -7.1677938 5.380272 3.9252443 2.748342 -5.2261314 5.472787 6.507839 -13.761081 4.4694214 -3.425249 -3.172177 -1.1201031 -10.145716 -6.8579054 7.196504 4.64996 14.723229 -5.81035 -7.0038614 -2.0940769 -6.984524 -4.6297297 5.4397416 15.179736 8.169126 -0.18602505 8.996015 -0.09928909 7.038552 1.6901664 -9.551126 -1.062644 -0.79260373 -8.913182 3.4044526 -0.64549243 1.0827485 -3.814349 2.9105206 9.408 6.264688 7.3191247 6.606654 2.7648692 -5.1760125 -2.3260806 1.1081263 0.9775606 -5.14637 0.8804118 -9.446743 -2.4430523 11.415009 3.5292997 -0.38125575 3.0021656 0.39013702 6.4594965 -12.23842 6.617212 -1.1157835 -6.0126057 1.2620865 -1.7122958 3.0903544 -5.946045 8.91539 3.4114716 3.7446845 -4.097441 -0.23246397 2.1439207 11.538512 2.5712845 -1.1222184 -3.2869534 -0.259384 10.204909 -7.5701547 3.342718 3.8577006 8.632832 -2.9109228 -3.3846626 0.5445312 -0.9090435 0.96812063 0.7972058 3.5599272 5.206307 0.41388834 -6.472394 -2.129532 -8.223915 6.7071347 -1.8980536 0.39572924 5.6008086 8.398151 -6.6759906 0.27513438 -13.130546 -5.699539 -0.90567005 2.8674126 -8.230572 6.949781 6.8107643 10.175455 15.995612 -0.6211664 3.6699889 1.6201556 10.189957 -21.114641 10.4175005 14.24357 -5.622884 10.554601 10.691391 -8.262646 -4.71529 2.2124515 8.514288 -5.916731 3.6942928 0.4261064 13.230022 4.168551 -3.3951118 0.49813375 4.870515 6.41655 10.0648775 -15.846526 -4.0518627 9.6909485 -7.2560368 -1.977966 -1.5442669 -2.2117915 -11.187341 2.2257447 -1.4391803 1.2448938 -0.8644302 10.086666 15.288698 -2.4986472 -12.120899 8.268661 -0.3870809 -6.309649 9.880033 0.47905648 2.4267662 11.493749 -3.7019563 6.076115 -0.56896764 9.580465 -1.8574095 4.260251 -1.3839278 3.0433135 14.196373 3.8224375 -6.2923594 -5.904891 2.6018362 3.4226966 -7.138724 -1.0050532 7.276014 2.8476138 -6.4161787 -1.7450452 4.840882 8.124106 3.8714929 12.900867 1.9217372 -3.375312 2.677327 7.758834 8.208562 4.064213 7.1729546 2.0604174 0.10063088 2.3964698 2.9197235 -0.17533675 5.1183257 -5.5793715 1.1967213 -6.5845795 4.4100037 -3.553652 -3.5239134 2.9428194 7.659755 -10.244321 4.809467 -4.44339 0.6931058 -8.283466 6.398317 -3.9389467 -3.0811038 9.955877 -5.742516 4.445361 -17.084902 4.424916 -8.781648 -0.87155885 -5.4264207 6.4693146 6.063744 2.3787878 -0.25668922 -6.0932465 4.5128465 -1.3472866 10.350157 -5.170836 -8.797764 -8.652012 -2.7561777 -2.0022047 1.4452255 -4.74039 0.030911967 6.1755977 -3.2307518 0.076191716 -4.624435 11.812177 10.01207 3.0949216 -1.3562523 2.5124204 4.4880066 -5.8725266 11.053682 -1.4779911 -10.302913 -6.1245236 6.110016 -6.49246 -3.689135 -4.4164495 2.703956 3.4098558 9.328696 -3.7047188 9.703871 -3.3506536 -6.793546 -1.8630778 1.3011763 3.5273716 -1.3283794 13.720545 0.5762175 2.9346516 7.337565 -6.0958257 -8.480977 7.514726 -5.244715 2.0449605 8.949469 8.255963 1.0272926 -4.132755 8.5946455 7.5800695 6.5830965 2.9838963 5.1485224 -1.7019347 3.1051621 -0.7648565 1.4083098 2.5223093 3.4520855 1.9292625	(7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate is a docosanoid anion that is the conjugate base of (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid.
70678759	-10.998286 12.17439 -10.425173 -9.884372 -8.2603655 -25.328262 -6.110544 1.9042737 -4.3891144 3.4937994 7.761507 -27.316437 -2.3167975 13.06929 -3.5074642 -3.2865143 4.763197 0.45707816 -31.798462 13.180505 -25.412428 -19.220306 -10.05461 -20.194239 -10.794968 4.3785563 7.151286 24.484037 -10.778548 -16.087215 3.2804036 -14.884485 3.3991065 21.729774 18.128057 13.987814 -4.1712093 1.096198 -11.572272 11.445779 -3.6541736 1.895203 -2.9538183 -9.729952 -20.593407 -13.171297 12.627983 6.2183347 2.5010383 21.802908 19.333504 2.5735984 9.907207 12.0138645 5.248431 -0.035419703 3.236368 1.0302087 -6.6527286 -6.421517 -3.6131806 -10.054251 9.473856 18.506784 -11.858046 3.3007195 19.713087 16.905315 -0.34386474 1.9100647 -3.0388772 16.770977 -20.569607 -6.406021 -3.1482434 -12.28909 -21.250988 21.18968 17.515835 25.750412 -8.612269 -12.791511 -1.6537013 18.148869 8.180596 -9.83397 10.713841 3.2582688 34.175842 -13.667095 -4.954892 -10.28247 -2.0148716 9.238003 -9.009931 18.18918 2.0265987 8.088884 -13.350266 2.4444175 3.8062253 -9.600966 -24.736002 -6.2934012 19.479788 -3.594937 -7.8967733 -4.183999 -6.6158895 22.091232 -17.477205 -19.92719 -21.253386 -4.162811 20.284595 -11.04072 8.771269 10.251823 11.793247 21.165089 7.9063272 -2.27875 -22.534788 -4.0900426 22.39254 -28.722172 36.471123 24.733732 -3.6837597 16.200434 28.081017 -3.9326384 -29.094532 18.45492 32.099335 1.3169305 3.1649797 0.9694364 27.93107 13.698753 -9.4529085 -10.344998 -2.435065 17.353823 31.76041 -22.452402 -7.9915495 18.3548 -21.561783 -4.851697 11.657593 -8.127641 -40.400707 10.8582 -1.2332444 -8.993989 26.275866 9.4000025 15.64585 -21.427944 -19.041847 3.6176708 -25.354437 -15.294393 8.215844 -14.963168 42.103218 17.180763 -15.657048 -12.846026 -7.4455104 21.307964 18.720224 -2.1298802 -5.652528 -17.854597 22.196774 28.579317 -24.448448 -10.597006 8.918384 -0.9440868 -17.56635 -2.974656 17.863007 -6.940187 -5.913701 14.989146 11.709342 10.377082 22.558592 15.137243 7.916254 -9.985519 -6.5065703 3.0749643 10.645103 5.977171 1.9162693 1.3849006 -1.6952417 -20.342667 10.441579 20.36212 1.5858806 3.0307035 9.019817 -7.1294875 9.834771 6.3666735 11.542963 1.8881706 5.264625 0.2944709 6.5258827 14.428208 -7.666901 2.2090392 -2.8395534 -4.498806 9.23751 -21.70613 -14.601246 1.6578405 -29.674034 -7.266129 0.9168905 -3.3775337 -14.030836 3.74825 6.8726106 14.925667 -2.8205907 -5.413127 4.412132 -1.6620286 10.244551 0.98426527 -1.6668504 -3.190545 -0.50085384 -10.262979 -4.5865736 -0.72697735 7.6708393 -7.9173822 1.7284193 -1.9710988 -11.530606 0.6894231 25.885075 16.64595 -3.8548188 10.633469 -14.100723 4.341078 18.166113 -13.942064 1.3634145 -2.6849194 -2.8390174 -14.043694 -19.97583 4.2563777 -12.367704 2.5995443 5.45182 8.311563 17.09456 4.19914 5.0498495 -15.433075 -6.395435 17.199337 28.117817 -8.133953 5.210704 7.602651 -6.3720627 -10.352618 -31.398396 -6.6242747 -11.796648 20.448332 23.860584 -9.341955 -6.3113914 4.5953183 24.34822 0.6559745 12.48794 -8.299888 31.676527 -17.133932 -3.2263205 -26.791569 4.6283927 -4.570519 2.7963865 12.023636	Largamide E is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite. It is a macrocycle, an organochlorine compound and a cyclodepsipeptide. It derives from a D-glyceric acid.
1131	3.126 9.930643 -3.412493 -3.0267713 4.0334754 -2.6104455 -4.463025 6.617957 0.474958 4.5159583 4.056289 -6.36715 1.5959541 13.468319 2.7182603 -5.01306 2.140538 1.2469697 -11.693505 4.708678 -3.629959 -5.3223424 -7.5646553 -3.4933949 -5.813661 2.773126 -2.395597 6.470368 -2.8868635 -5.102765 0.49051735 2.773093 3.36789 4.946361 6.3799367 4.019111 1.6885457 5.386656 -1.15067 -4.2580347 -2.7178297 0.99569446 -0.57608163 -3.6988273 -7.2834234 1.3634436 7.2004266 -3.8450887 0.91877115 -1.525766 5.2910194 -2.6186569 4.6054697 4.021845 2.3791966 -2.2856476 -0.5122983 -5.113016 -4.6347775 -5.654445 0.29687053 -4.0349226 3.6719363 5.959687 -2.3026273 1.9884487 -3.6684036 -0.08947927 -0.7290305 2.091815 1.3605131 2.7986672 -8.126578 -2.967019 -1.7648408 2.0484176 -7.689 5.1248174 5.127522 5.605513 1.2808245 -3.3100853 2.5426188 1.1760432 -4.2970877 3.6718163 5.6695995 1.09024 7.60351 -3.5101376 -7.3156266 -1.8927317 3.0782032 -1.7913363 -2.2741594 1.9277003 5.0912604 -0.13032031 0.68301046 1.4227381 3.0809302 -3.1383088 -5.885426 -1.6275798 -0.8893124 -0.8282022 4.2719965 -2.7702904 3.8798006 4.809752 -4.2492533 -1.4160093 -7.009708 -4.2979975 6.293474 -1.0321333 4.466771 -0.72417927 2.0414507 7.6046815 8.289411 -2.5148442 -10.281184 1.8744435 5.570929 -9.540069 12.120987 2.3691118 1.0268878 7.8918376 6.438474 0.7262835 -8.372599 4.3192306 12.661639 1.4324288 3.7597985 -1.0698627 9.711794 8.363036 -2.879775 1.3407723 -0.47926646 3.9360201 7.888776 -8.54748 -3.0628033 8.814873 -12.00504 3.3763235 8.259606 -0.9442659 -13.26405 -0.60063434 -3.553588 0.8039102 7.3225327 6.624151 7.1325307 -8.42651 -0.6474751 1.3054024 -10.367417 -3.6497486 4.2248325 -5.735729 9.354914 4.0497065 -0.15066057 0.64089966 3.323788 1.0090984 7.5797467 -2.0917811 0.41188893 -2.7520754 6.836837 1.2609684 1.503616 -0.4462076 2.1837173 -0.65377265 -1.280868 -6.4343157 7.255745 -1.3242885 -2.3988566 2.119377 -0.21833223 -2.3938956 11.8121195 4.581979 -0.22162834 -1.8674529 -3.2732182 -1.598945 -2.7137446 -2.9844465 -1.8316871 -2.8674054 -0.3261473 -7.0211926 5.5956845 4.2863426 1.0369323 3.5245075 -0.1260351 -3.0471969 8.051486 4.689067 0.6916136 6.1894608 3.1163714 4.418966 1.3090959 3.6770904 -0.089136615 7.890026 3.2092633 -2.099599 -0.6260207 -8.9469 -5.287708 0.80190325 -7.163054 -4.745639 2.4007094 -4.7588463 1.9370421 -5.810462 -0.1864586 6.127988 -0.33759376 -3.4960868 -0.6869141 0.107660055 3.3315926 -2.0867991 2.279865 0.32291412 2.6525211 -5.330248 -3.247306 -1.8901882 3.5352104 -0.5564076 3.2260394 -0.17291343 1.6904455 0.7604477 1.6290118 3.9566326 4.6379895 -0.032330453 -0.8732679 1.8878866 2.2940066 -7.028528 -1.4857458 -6.8097816 -1.4395455 -3.3305771 -5.4464064 2.9677029 1.5841111 -0.074470475 0.6324891 1.5608904 -1.19634 1.4609627 -1.5005711 5.109259 6.4574604 -0.26412266 7.5251994 -1.9070647 2.6053493 -2.5594928 -1.3918684 -0.17402124 1.9424509 -5.150823 -4.818358 1.5021191 3.4438562 -6.1287117 4.077255 -0.7000023 0.6787566 -3.3234417 2.5336208 -0.6755768 3.555358 -2.9406362 1.6713471 -6.1067314 -2.2767296 6.295332 0.891765 1.9928178	Thiamine(1+) monophosphate is a 1,3-thiazolium cation that is the conjugate acid of thiamine(1+) monophosphate(1-). It has a role as a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a thiamine(1+) monophosphate(1-).
6289935	-0.19594741 7.0684724 -7.7791176 -19.98545 -10.992451 -5.926177 -11.036591 10.071453 -9.051227 15.002078 14.782641 -13.533765 14.910167 12.602912 8.722905 -16.712635 11.006331 3.617437 -27.499838 -12.640816 1.6445473 -10.830516 -6.91831 -21.454334 -6.227787 -3.5825186 5.462099 35.76649 -11.633334 -15.521047 -4.5087757 -0.28656515 5.9982147 5.0009522 17.917305 13.036287 -1.0063765 9.644669 1.2011795 -0.033321284 13.238078 -7.859062 1.5643382 -18.772009 -16.751669 4.5732083 3.08505 1.6720107 -2.1386714 10.861001 17.38319 -7.1417866 17.439117 21.073029 7.5063367 -6.0953703 -7.838135 -10.43056 -3.1400123 -12.348949 8.779519 -11.584429 -1.9707588 21.065666 -10.33085 8.944882 5.444289 -3.7773635 13.465631 2.989357 11.652042 8.552563 -22.37996 2.748792 -7.3778653 -0.27809456 -14.844294 9.799439 14.167515 -3.2288787 -11.398623 -1.1340958 -3.677995 10.975836 2.9343216 0.5056708 2.9948564 -8.131124 17.037271 -7.5975137 -3.879263 4.698916 18.882858 2.3304749 -0.29534978 0.81125385 11.223735 1.5468315 3.8432026 -2.0511198 2.5368226 -6.1971164 -18.441126 -9.958893 -5.5496635 9.992979 -0.8721971 -5.8667912 11.994562 7.651229 -7.90323 3.1735852 -25.382433 -5.736442 -4.158797 -9.376409 -7.233051 6.7042017 12.221275 27.769344 19.370169 2.1372085 16.344748 7.3727083 7.6666136 -33.227444 19.459934 18.427921 -3.0428622 17.530079 15.993446 -5.813025 -21.529114 9.6929865 22.475792 -2.2962623 -3.475126 5.0658937 36.401676 23.249123 -17.337997 -0.22563088 -5.4180636 16.114592 15.200427 -48.128582 -7.526282 4.7873664 -30.187735 4.0774536 -6.815085 -4.947239 -39.233078 15.5119295 7.8697014 -6.0395784 13.068802 23.482841 29.75924 -17.827559 -28.06391 9.693208 -6.2483087 -19.635937 9.385774 -2.624628 5.6520634 22.881733 -13.8214 3.3552322 6.731778 18.442194 -0.5385373 7.394962 -11.31715 -8.552894 25.04481 17.539984 -14.189451 -10.162446 4.8413925 0.06384178 -18.458984 -4.090002 17.757618 5.2150497 -16.05817 6.7859125 0.0028934926 4.733644 2.91312 25.701431 8.788464 -9.444052 -0.84127647 0.7443226 16.109785 0.25339058 5.2334037 9.814762 -1.2782979 -4.9446454 9.619057 11.329386 -3.1741118 -3.6457891 5.9906454 -12.074905 9.486581 0.19412577 -12.679919 14.915489 3.837513 -16.747597 12.477505 -5.907297 5.7342443 -0.5574519 15.535386 -5.757385 0.5434622 14.494292 -16.568274 8.050159 -30.061375 12.8025675 -1.5464728 2.6909504 0.4677156 1.7102972 4.60784 9.347773 -6.160785 -15.77981 7.2357473 2.4858282 5.947282 -11.579895 -6.538766 -17.368227 -4.924337 3.1496353 -4.305003 -7.573833 -6.4088683 4.4720683 3.2904198 -0.53942794 -10.137725 18.03424 8.439593 1.1356397 3.0028293 1.3493798 2.631282 -7.2983685 14.702763 -13.536342 -5.368691 -10.709792 -3.6139052 -25.293804 -13.918597 3.7018173 -2.4716542 15.589431 9.278159 8.254026 8.269823 -3.1465065 -9.380153 -6.0413413 9.640351 14.240668 3.4929018 12.933196 1.3910401 6.9854746 9.836649 -3.309856 -28.414288 16.656054 -15.865757 0.23014481 15.711162 -4.2523656 -1.8049154 -3.134548 26.06432 16.373375 16.22714 10.144056 14.942803 4.625641 0.017818704 -15.324758 8.470472 9.853493 4.971098 8.355278	Menaquinone-9 is a menaquinone whose side-chain contains 9 isoprene units in an all-trans-configuration. It has a role as an Escherichia coli metabolite.
94318	-0.6278934 1.5378131 -0.6065462 -1.3337176 -1.1019515 -2.4754465 -0.18476972 0.5414187 -0.889728 0.4077019 0.38924757 -2.671659 -0.3938809 0.37510544 -0.25268698 -0.2789777 0.23463492 -0.8376154 -3.650661 1.49464 -1.8118764 -2.523177 -0.108371094 -2.210332 -0.9865139 -0.20169488 0.5867719 2.3146868 -0.9430624 -2.1078062 0.16183132 -1.266514 -0.71498394 2.164413 1.6231879 2.144108 -0.93863714 2.124411 -0.5934587 1.9453899 -1.3444219 0.41808578 -0.45241636 -0.60190475 -2.3706894 -0.051144578 0.42671204 0.5601033 0.13813692 2.3606777 1.636486 1.007835 0.9183296 1.2663949 0.55615044 0.1446023 1.1860332 0.49015522 0.17898512 -1.6001456 0.2366627 -2.761764 1.8568608 2.5948172 -1.1428183 0.26550514 1.953125 0.61325574 0.09685544 0.08335808 0.79210913 1.8523759 -2.065473 0.26028123 -0.90052664 -0.8047892 -1.272324 1.1253514 0.6623122 1.651399 -1.6140105 -0.95435613 -0.6199531 1.7710102 1.2136977 -2.2721908 -0.1116247 0.8375058 2.5010316 -0.52130365 -0.9443454 -0.16268238 0.04915677 0.8998965 -0.0578574 1.4874494 -0.12088062 -0.06905419 -0.7549031 -0.085803814 1.0731312 -0.79570377 -1.5672723 -1.6761547 -0.39287138 -0.29329643 -1.8705387 1.0118871 -0.7590024 0.8671417 -1.2145665 -1.271523 -2.00767 -0.41258186 -0.06928347 -0.59960264 0.044036508 1.8527074 0.21763134 1.4946463 0.409826 0.68782073 -1.4099879 -0.30281863 -0.17905238 -1.2815622 2.2828586 2.6292343 -1.5264432 0.11838159 2.1537397 0.0058902204 -2.080739 0.65307325 1.5300055 -0.70610297 -0.6590401 0.6185358 4.360105 0.28063732 -1.4251578 -0.29986 -1.2289044 1.5214329 2.6130602 -3.4775412 -0.9153742 1.3078395 -0.96417105 0.5682301 0.14036486 -0.98072445 -3.2502277 1.3010255 0.25996792 0.32953492 2.1318042 2.0389712 2.257606 -0.8537338 -2.5024638 0.49360353 -0.2438159 -1.7774441 0.13804302 -1.1802934 3.208758 1.0522376 -0.66962016 0.59906447 -0.15380257 2.1942897 1.2234778 0.44274515 -0.87883794 0.070447214 3.0275378 2.2166362 -1.745759 -2.4102356 0.5685338 -1.0627681 -2.2130196 0.6570648 1.6902344 0.88827014 -1.7323251 0.72035354 1.2601542 1.8641121 2.256781 2.5722895 0.5416844 -0.8039911 0.07115332 0.32756257 1.8590168 1.0762064 0.9196844 -0.43732622 -1.3497691 0.38455164 0.5904875 1.7817372 -0.21029708 -0.48701578 0.8625261 -0.13483752 1.2928429 0.87994516 1.1285783 0.078589246 -0.08518458 -0.5096059 0.93672025 -0.07893609 -1.5383652 -0.48212513 1.5939022 -0.3887167 -0.72251517 1.3546596 -0.8063367 2.057277 -2.9407377 0.21823838 -0.89656955 1.8853056 -1.4784155 1.1097734 0.9835977 1.1288395 -1.1411681 -0.9685271 1.1435581 -0.33734217 1.3034606 0.124972306 -1.4962184 -1.0644487 -0.4916706 0.8603433 0.42071232 0.017304957 1.8574175 -0.7816829 -0.78371084 -0.18136112 -1.6635311 -0.5280702 2.3157108 0.59845215 -1.029852 0.98416984 -0.405528 -0.6861418 2.0831378 -0.652192 -0.17983204 0.31873566 0.6539363 -1.770315 -0.20481452 -0.37419492 0.041923255 1.2601929 1.5881268 -0.85369885 1.2816387 -1.1195533 -0.019320935 -0.32407504 0.24625945 1.0810412 2.1061542 1.0091176 -0.5688915 -0.71370256 -0.54350436 -1.0423008 -2.0586927 0.68760484 0.84139717 0.6750594 1.7723176 -0.2997431 -0.28724208 0.30241203 1.4911327 -0.17310895 2.487531 -0.52135974 2.2342978 -2.4297047 -0.89388037 -3.3347328 -0.5920828 -0.03766375 1.5406244 1.3744116	(S)-3-hydroxybutyric acid is the S-enantiomer of 3-hydroxybutyric acid; a normal human metabolite, that has been found elevated in geriatric patients remitting from depression. It is a conjugate acid of a (S)-3-hydroxybutyrate. It is an enantiomer of a (R)-3-hydroxybutyric acid.
247297	4.454279 5.417147 -4.4989023 -3.0301836 -5.575444 -5.460179 -5.4361057 -0.55727684 -0.49151093 8.18621 6.5443625 -10.288677 -0.92653096 11.240809 0.7803125 1.0590057 7.1806746 -2.4788332 -8.766388 5.833652 -10.786006 -7.4574146 -8.981999 -3.1438015 -9.391455 3.0543582 0.091953754 17.009676 -2.1876273 -5.920001 1.3665377 1.9144099 -2.1940663 6.8616476 11.270453 1.927089 -3.3076615 3.1308377 -6.800977 1.6064814 -3.3836849 -0.18326652 8.561898 -2.3890774 -3.3366237 -4.207692 3.834218 -2.0335908 -1.4197016 5.833365 5.59745 -3.2891948 5.33219 -0.069875255 2.0096319 4.3847456 2.5388696 4.2249656 -2.484647 -0.8632464 4.0839963 -8.791631 -1.580378 10.975616 -2.8620162 -0.391941 3.9747632 6.161547 2.4634697 -4.504358 -5.043382 3.8110943 -7.2363343 -2.0932524 4.4534044 -6.421985 -2.206568 10.452799 6.024811 5.7833295 -3.0905335 -0.91849613 -0.9073247 9.114909 3.561451 -8.360047 6.342112 -3.834609 16.92485 -6.8750315 3.4374619 -1.7490718 -2.7023134 1.206573 -4.1827703 8.566823 -2.9562125 1.4907305 -4.010962 0.4649428 0.17093346 -9.276878 -9.681425 0.09521092 5.333568 3.7978568 -7.6309485 -7.1643424 -6.9277716 9.905509 -9.932783 0.5169857 1.2630262 -0.20118941 5.932655 -5.5527053 -1.0934399 -0.60476565 5.9770865 9.238892 3.9849799 4.2031345 -5.8262057 -2.472306 7.3716955 -12.540682 12.109156 7.1696134 -3.825674 8.978907 8.884943 -0.14675224 -10.577417 1.2838559 7.7224283 1.4095303 6.5409217 5.2739177 10.010165 6.7724004 -7.8815775 0.38441405 0.3760639 7.5970454 0.44179583 -6.9582243 -5.826785 5.1079435 -5.043787 -0.527529 -5.2422132 -4.323449 -9.50946 3.1980379 4.4064846 -5.0624814 5.6535654 4.3309216 5.9104233 -3.472608 -5.011072 3.1867108 -8.926505 -6.31305 -9.768895 -3.4417915 7.3172793 1.7439584 -4.470845 -2.958717 -3.0694022 4.724634 0.84893537 1.5741591 -2.595946 -5.7817245 0.08657286 10.153257 -5.4947343 -0.99785507 -0.72324634 7.786639 -7.0383253 -0.7641642 7.925148 1.082246 -2.1022022 2.5883589 4.0739174 6.0505543 8.042481 9.045953 5.4889045 -8.347368 0.92868066 0.5287011 7.1345544 1.5408363 2.2269335 2.7793834 3.0221767 -0.85020655 7.0845594 8.059394 4.5086656 6.515609 3.9635043 -1.6253185 1.8942055 5.591925 -0.43749735 -1.9968674 -4.527067 -6.109584 2.914317 2.064566 0.97806466 -4.3690524 -1.985737 0.79672474 5.114986 -7.4454966 -5.3291864 -0.48335508 -3.1464922 -6.6718726 -2.3523219 0.19814955 -2.6725554 6.077447 -1.0607907 0.035553828 4.000077 -3.551472 4.760673 2.4382834 4.603832 0.70346135 1.3891506 -7.943606 -6.7944903 -2.3650079 -3.320447 2.5408237 -5.421563 -0.93618095 0.42472053 5.0162816 -3.821396 -3.9485848 5.227208 1.2189766 -1.4859321 4.150981 -2.5371008 6.6452413 6.8499994 -3.979342 1.4418603 2.995368 -6.575806 1.9519107 -6.634248 2.1672552 -5.7316036 -2.317329 1.554251 -3.0144913 6.126767 -0.44025394 -1.525598 -3.8781655 -5.549015 6.8535705 9.546371 -2.8824718 -0.09775734 -0.5114845 -1.0298826 -8.952605 -12.046257 -4.109457 -1.2181578 2.9752593 3.763414 -7.288623 -12.000574 -1.111154 10.143864 4.0496483 2.8871799 -0.050253347 12.641368 -2.577683 -4.254059 -12.02575 1.6165762 -2.9860885 -0.13199717 4.686181	3-aza-A-homocholest-4a-en-4-one is a member of the class of caprolactams resulting from the Beckmann rearrangement of the oxime derivative of cholest-4-en-3-one. It is a member of caprolactams, an organic heterotetracyclic compound and a semisynthetic derivative.
126456438	-3.8338344 7.891969 -2.8236408 -5.6388054 0.21898837 -10.924347 -11.191685 6.1879306 -5.1202207 3.4043772 8.902614 -11.796935 1.7623374 12.913644 5.385836 -5.465032 4.383292 1.1678933 -15.9493 7.2428417 -7.512016 -2.8171084 -1.8167297 -9.3767605 0.58902687 -1.5993619 -2.4461827 10.634333 -4.556773 -8.469569 -2.115881 -3.5555816 4.845152 4.0133533 -0.53044957 6.4437675 4.640113 3.7613406 1.0472361 0.97472394 -4.6360116 3.0284052 2.6523023 -8.1942625 -5.2372875 -5.2323503 10.379113 -5.484281 -0.65882874 5.021023 11.240241 -0.48846984 3.767098 6.1377654 -3.5643027 -2.5696976 -5.085567 -10.415824 -8.37517 -0.98192316 -3.4379961 -1.7304516 -1.2730837 3.6092129 -1.7103899 3.958138 -0.29141006 1.0869992 -0.6109213 5.736721 1.0484644 3.19876 -3.928945 1.8545566 -4.3084283 -2.0984704 -6.3047137 10.747074 7.414508 12.338113 0.9684717 -6.429687 3.292552 2.16663 -1.8587246 -2.3107834 3.6612988 -3.2757764 11.997497 -4.2286315 -3.2049978 -8.490347 0.12367137 -0.14828135 1.3596997 1.0243078 0.0594066 -0.08086182 -9.186553 -0.7429191 -3.6525884 -4.8461337 -8.398096 -4.220122 5.5155745 1.5881981 3.9745893 -7.7919297 2.1918192 3.02808 -2.7856305 -6.704187 -7.6060452 -2.08431 9.207454 -4.632568 6.713573 1.157056 3.5642583 8.167619 3.2164822 -1.6352663 -8.429105 -1.6998171 10.583088 -11.103521 7.4459105 10.173142 1.203903 0.05200716 11.043945 0.9915677 -11.622951 4.4021926 11.966527 5.2804008 -2.9432592 -6.05167 3.3465362 8.645282 -2.6996586 -1.1279573 -0.95783246 6.992457 17.361988 -10.3462925 -1.2746607 3.165055 -9.300117 1.7464311 15.324552 -7.2345834 -19.436205 2.379435 -4.2294335 1.2707826 6.9356484 0.8718213 2.2363162 -11.571168 -4.435878 -0.9712408 -6.6220784 -5.1093607 11.039426 -7.422542 17.611027 6.0814323 -5.3812256 -5.412267 -1.1408421 -0.78814054 11.258438 -1.7988487 5.677422 -6.7809644 8.466583 0.76232773 -9.589805 -1.4972622 11.623399 -1.418821 -8.826635 -2.8568263 6.8262663 0.1126214 -10.9125805 6.3142037 -1.2170796 1.4630647 10.789 -2.9865782 -0.9810366 -3.7529051 -8.697532 -2.1349344 3.6469865 -0.037462324 -1.4428248 -1.6354808 -0.5656309 -13.767874 0.47394636 4.27882 -0.2303294 1.242023 2.4318564 -3.9885724 9.111861 5.430909 -1.0180326 10.620177 3.3837945 2.6987224 7.0724115 2.4822567 -5.634536 7.586446 -0.7465886 -4.625822 3.7597136 -14.582419 -10.293215 -3.7198887 -12.688959 1.2010517 10.366427 -5.979306 -0.80382395 -6.3010855 2.992432 14.490179 2.8542995 -3.174442 -3.9224694 -0.053534664 -2.2762616 0.625556 2.5489058 -0.9994132 0.8896663 -8.709827 -7.7815075 0.38097262 -0.28995934 -5.786106 6.2747855 0.23495495 -8.776229 2.639514 4.368882 9.819221 7.2696195 -1.1749365 -7.352264 1.2339225 5.8077364 -7.932096 1.469126 -10.974697 -0.9216298 -5.7844515 -9.116381 5.6671076 -9.551331 -1.7158386 -3.914338 2.2232223 1.1447113 7.208125 3.5543323 -4.5354824 2.0815008 13.213853 16.485144 -6.2556753 6.199882 8.031503 -0.5246155 -2.3336356 -11.746679 -11.8446245 -9.580762 10.684643 8.180272 -4.1775703 6.4853535 -0.55160207 8.048036 -0.6639849 3.8124151 1.6073817 10.499846 -5.3731394 4.094365 -6.0616274 2.5101483 0.37860903 0.2153274 8.181103	Aspernigrin B is a pyridine alkaloid with formula C27H24N2O5 that is isolated from Aspergillus niger and displays neuroprotective protperties. It has a role as an Aspergillus metabolite and a neuroprotective agent. It is a member of 4-pyridones, a monocarboxylic acid amide, a pyridine alkaloid, a member of 2-pyranones and an aromatic ether.
9909740	-0.81752 1.3902946 -4.457266 -8.9075365 -8.695142 -5.5280156 -4.496894 2.3853729 -1.7651188 6.413957 7.682215 -8.911261 5.0187593 7.258479 4.333668 -6.1774344 5.383844 -2.7804189 -15.453369 -4.9003143 1.920357 -9.34755 -4.038148 -7.3113637 -2.3682253 -6.2160482 3.1386354 15.559121 -4.0411897 -5.887558 -0.48777035 -3.640468 -0.7501817 1.8293372 8.114907 5.2548866 -1.4312327 4.552382 1.7378541 -1.2318145 4.8443418 -1.4039996 -0.72087336 -12.043043 -5.0458593 -0.6307191 1.1331961 0.10615061 0.85761154 8.971911 9.389564 -4.1881194 5.4908137 10.576999 2.1887004 1.1008358 -5.1641736 -4.33653 -2.3935227 -6.618393 3.0812163 -6.2916985 -0.5485418 11.037712 -6.4025083 3.9328275 7.227107 1.0324667 2.506607 5.6350813 4.444612 2.1971183 -12.048704 -0.3006075 -2.6293333 -1.7036488 -8.011746 7.0981393 6.4119177 2.4458528 -4.5399 -0.23994315 -3.9740689 7.242228 3.5839505 -2.4675047 1.9079516 -5.4596934 8.33096 -2.2774844 -1.7366374 0.73209274 4.517681 -0.61295164 -1.1498996 3.4849634 5.209568 2.4821947 -0.93698066 -2.492345 4.293193 -7.081652 -10.420343 -3.3787856 -0.30468878 3.1996388 -0.29451567 -1.277494 0.350362 1.1903774 -2.8711734 -1.1585841 -10.467828 -3.819142 1.263656 -3.4572277 -0.21555036 3.649437 4.639468 13.206624 5.1934786 0.52772903 5.4453354 3.2360923 3.0164227 -12.149138 9.220939 6.7375593 -1.8352674 5.646362 8.963174 -1.272058 -13.159685 5.298825 12.681206 1.3020874 -0.86511415 3.9363382 17.72579 11.383715 -8.449845 -3.0122983 -6.6254234 6.274222 6.901583 -18.786085 -3.3715105 0.309718 -11.201516 -0.06257877 -3.3237925 -1.7044129 -20.878191 8.0856495 4.0536413 -4.1544046 7.100918 9.732301 8.745327 -7.799959 -9.81528 4.363553 0.045305386 -9.918016 3.0470028 -2.3106418 6.005858 9.533656 -8.473241 -2.147717 1.8033925 13.341525 1.5373234 2.9713218 -7.839585 -3.788886 11.089671 10.417128 -5.704866 -4.5457263 0.6844982 -1.302613 -11.042054 -3.052705 6.048385 -1.0241266 -10.478657 6.2008467 0.95308906 2.4067252 2.8571792 10.94652 3.0358121 -1.7310772 0.9301589 -0.5764354 11.727723 -0.27389246 2.0151548 5.1413703 0.08052024 -4.814197 2.7153718 7.900726 -2.6159503 -1.6336191 5.8541136 -6.081474 4.484762 1.3251846 -4.1814647 5.110483 1.2819234 -8.057929 5.5599933 1.1583267 2.8798084 1.3526326 4.13249 0.9993651 -0.32743636 3.5610144 -5.6170025 4.977939 -11.00085 4.0273814 -0.19379625 0.8099755 0.07046032 1.0915277 4.1378455 3.8336115 -1.4447033 -7.295806 4.083992 0.81723845 0.19327898 -5.5306134 -4.735806 -8.677857 -1.6650288 3.3149407 -1.2964296 -2.864117 -1.9159551 -0.13881937 0.23544873 0.98140883 -4.7502565 1.7946706 2.8522072 1.8742771 -1.0560598 2.1799495 0.5707508 -3.2336924 3.563843 -3.3472323 1.7893258 -2.913736 -1.189832 -11.438679 -6.1900134 0.058719367 -2.6515322 8.247174 4.2378373 6.565939 3.640929 -1.1585275 0.09431486 -6.3858247 1.7036934 11.649903 1.4067717 1.0012058 1.1025113 8.94724 3.4214435 -2.8990216 -15.717684 6.916128 -6.253624 2.4050462 6.138289 -3.8103662 -1.2056794 2.3621411 11.466713 5.379856 8.131441 4.033535 8.290079 0.84920526 -3.0866935 -10.684526 3.6075847 1.8965068 2.9345033 5.952608	Adlupulone is a beta-bitter acid in which the acyl group is specified as 2-methylbutanoyl. It is a conjugate acid of an adlupulone(1-).
22743540	1.7430236 2.0475795 -2.149111 1.3112222 -0.45342034 -1.7481725 0.43891534 0.035638273 0.6372302 2.514747 4.20255 -3.5979786 -2.3335419 1.4024117 0.20887786 -4.8574677 -1.7404654 -1.6842088 -2.9354184 2.4235587 -3.8986883 2.0514166 -1.4406852 1.0217037 -0.45815235 -0.4997754 0.04707092 -0.91649336 -2.5878859 -0.43075764 -2.176171 -1.5558642 -0.3792075 2.3163812 0.6643816 -0.16443795 -0.8257768 3.3199036 -0.5076722 3.1371717 -1.5240235 -2.2970338 -1.7962902 1.7417147 -0.25842977 1.4701016 4.646759 -5.3515987 -4.1876497 -0.85222423 2.6704636 1.4470978 4.3208933 3.4230156 1.6494764 3.4804926 -1.5263829 1.0208681 -3.5856225 -1.4163579 5.2199206 -0.91381204 -0.5197787 -0.63985234 -2.2148588 1.0420282 1.6886114 4.6395164 -1.240655 0.5246094 1.4435409 -3.2974277 -2.474056 -1.7019634 0.30009422 -3.1370478 -0.50825137 0.39208934 6.251549 3.84864 0.9390424 -3.489885 -4.760075 1.8681918 -1.6773393 -3.292473 -0.3564919 4.425845 2.5876424 2.8017209 -0.7011174 -1.1472226 -4.5523043 0.62442344 -3.751759 2.8589609 6.0392284 -1.6710348 0.16855021 1.8594056 0.9874697 -1.1618893 -4.793085 1.6665071 -0.7271838 -1.6945323 0.1494643 0.9055306 2.135975 -1.6471266 -5.6308603 2.4091587 4.4363775 -0.648698 3.6689208 1.6593215 -0.35111862 -3.1166663 -2.1661983 2.1362507 4.498472 -2.0410178 -4.409078 -2.2443454 -0.52645767 0.5503992 2.7779293 -0.8808291 0.032468826 1.745393 0.4371763 0.012678415 0.3310678 0.074365854 0.32738838 -1.1635761 6.855327 -1.3672771 0.74926114 -0.11415404 -2.4152846 -0.36615494 -0.080247685 -1.0606784 3.6484663 2.1797726 -1.802766 3.1053722 1.4478949 -0.36542916 2.5003974 -2.9690604 -0.7092775 -2.2788954 -0.60023206 1.6104193 3.1235547 -0.6155956 -1.5247995 3.4455523 0.6332678 -0.10053682 -4.186587 2.9312625 2.2433646 -3.8168766 2.8977172 0.23143017 -2.8573205 -0.6023686 2.1983228 -0.31211036 2.7015033 0.3551488 0.43846413 0.63731956 3.6646488 4.3188844 1.6160486 -1.5667247 -0.118062995 3.6596937 -0.57986736 -2.7805457 -0.28700075 0.9205251 -1.3319504 2.2829256 5.339906 0.13346267 3.08791 4.392358 1.1557864 3.254131 -3.704279 -0.6003377 4.459689 0.08329598 -0.0054434836 0.7517426 -2.107603 -5.5063777 3.8399968 5.299374 1.0276461 1.226238 1.170825 2.09068 3.1653423 6.117374 -3.5608094 2.1060553 -0.600387 0.9502052 1.7598333 -0.90922356 -0.58898735 -0.050918013 -1.2599934 -0.3103558 -1.4992063 -5.8268957 -0.80867875 3.1827667 -0.95563805 -5.550536 1.0793397 -1.2286842 3.3038933 -0.5120639 3.2890306 5.2395515 0.89270216 4.5644236 1.1942182 1.321558 0.9851338 0.66026664 -0.31509805 0.1820654 2.9636486 -4.071683 -3.9851944 1.4500451 -0.5734529 -1.0255686 3.82559 0.35113955 -3.0171359 -1.9208012 0.31189016 2.1896002 2.4096224 3.798791 -1.990386 0.65439564 0.28914517 -3.41158 3.4111226 0.7931318 2.5117126 -0.31595516 3.1143668 1.198287 0.6530025 -2.273841 -0.11673104 1.1920145 1.9152846 2.9054856 2.9788516 0.7096736 3.032173 4.5730124 6.041181 -2.2953773 4.0435176 -0.64321375 -0.32391608 -0.8289689 -2.0771363 -4.563569 -5.7670455 3.0675125 6.8652787 -6.404668 1.5270475 -0.70448154 0.59482765 0.5767817 6.595709 -5.5654354 5.984542 -3.3330057 -0.69569993 -4.9426837 -3.8161952 2.4025156 6.5124993 -1.2990189	Zinc sulfate hexahydrate is a hydrate that is the hexahydrate form of zinc sulfate. It is a hydrate and a metal sulfate. It contains a zinc sulfate.
86289969	1.486805 5.0622816 2.5836627 -5.6021466 -0.2530234 -5.206241 -3.7566495 2.561689 -4.9852247 3.0966098 6.59765 -5.8599157 0.25395933 -0.28276733 -0.3717693 -1.7464424 -0.9492718 3.1909437 -8.694204 0.8656696 -4.7914553 -3.2185633 -1.1002116 -7.799181 -2.445887 5.040954 1.432616 6.012018 -3.1659195 -3.919274 1.7926184 -4.874207 -2.0666194 3.8872478 7.0984 4.3404875 -2.678114 7.296512 -1.7086135 3.434726 -1.227664 -7.410726 -1.0687801 -1.350479 -5.82596 1.2220234 -0.9747642 2.878384 -1.3299112 5.619605 5.544344 2.5682545 4.4919434 2.8971138 2.3128376 -4.341545 1.6170617 0.62913173 -0.3052594 -3.3527272 -0.91842186 -7.4414415 1.8268563 8.412089 2.8331568 0.31089276 1.0472945 -1.0658622 1.7279059 -2.8680708 0.41861475 0.09096208 -3.03122 2.3065517 -2.0179806 1.5395107 -2.1522362 4.7125244 0.93135554 2.0024383 -4.6359673 -0.46342224 1.4010469 5.7275333 1.5605814 -1.584529 2.9380093 1.6927019 8.3082905 -2.8041923 2.123363 2.1369348 3.0601096 -1.8499874 -0.10633792 1.2764152 -0.37070826 1.4172189 1.6277196 3.4494886 4.2158723 2.5964174 -3.8272147 -1.6430107 -3.6906388 2.4710352 -0.21892427 3.1357586 2.115988 4.4083295 -3.8315268 0.6950515 -5.7925696 -2.0204403 2.1301448 -0.9553337 -3.8559053 3.6570683 5.1426516 6.2566285 8.338066 2.8845263 -4.025404 0.5524568 3.3176773 -10.078231 5.510044 8.52715 -1.300855 3.4345365 7.017428 -3.025801 -3.1715546 2.2170284 5.281716 -2.4546957 2.356402 0.682406 9.639933 -0.00080268085 -4.1559796 0.7479235 2.3340435 4.5848784 7.761869 -10.1157875 -2.509821 7.0891614 -5.373785 0.81477517 1.1953163 0.18038793 -6.836642 2.22334 -1.8951197 1.7879707 3.2251897 7.2295203 9.289632 -0.9128541 -6.0957665 2.6737046 -2.4109151 -5.2288814 5.3331437 0.6469433 4.5820374 4.5652456 -2.929578 5.477811 1.5106523 7.758823 -0.84664637 -0.81843066 -2.4144406 0.40996844 10.067425 4.21475 -6.923458 -8.956773 -0.16812675 1.452682 -4.653151 0.99353176 4.894881 2.26054 -1.150389 -0.52031904 4.441514 5.805228 2.160921 9.443712 -1.8132052 -1.2644453 0.103538275 2.5917358 1.4652196 3.4895334 3.956343 1.2930088 -1.5558888 0.6789573 2.343187 1.5930532 2.8652005 -3.7580771 -0.39999118 -1.5955229 1.2420398 0.02352202 -1.4450386 -0.26515788 2.8656404 -5.269642 -0.6407726 -0.011516467 -2.836874 -1.3588516 5.581191 -3.336125 -2.0210812 4.346427 -1.6311741 3.6263497 -11.170027 1.3851514 -5.0165477 0.07337954 -4.2630253 6.1038303 0.4492736 1.7854427 -2.0299947 -2.4177678 2.6751184 -2.2248425 6.2508473 -0.17736308 -4.566614 -1.2021914 -1.0681266 -2.2125173 2.5350962 -2.7336612 3.7856143 3.1253142 -1.7225509 -1.4549992 -3.993081 6.3341103 4.5794935 0.6285936 -0.07194854 3.0243132 2.5715294 -3.6682422 4.5272326 -4.721648 -4.1481996 -1.4176675 1.8518178 -3.2345886 -0.5994501 -3.0302176 3.8961356 1.1916447 3.6983466 -3.0417492 6.5885634 -2.2042415 -2.4380043 -2.5054584 -1.6332445 0.5599338 2.6715963 8.330471 -1.2541945 -1.4319203 4.494886 -2.6473825 -3.1500745 1.2258484 -2.3284702 0.44543135 7.648485 2.7949336 -1.0341288 -0.36603326 5.641789 4.700137 4.982933 1.7917409 4.893604 -3.026706 1.6283445 -5.1924644 1.1769432 0.13198067 2.7356715 2.3114057	Tetradecasphingosine(1+) is a cationic sphingoid that is the conjugate acid of tetradecasphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a tetradecasphingosine.
70678886	-0.1379965 5.333885 2.2081175 -4.725156 -2.5681837 -7.945349 -3.0462215 2.8054876 -2.1333926 1.7660784 4.2654486 -5.7016473 -0.96645063 -0.64087254 -1.47918 -1.9989076 -0.7299262 -0.9382793 -8.464068 3.877417 -6.573762 -6.6295 -3.7216346 -6.3409047 -2.4952042 4.1183014 3.8728786 3.927812 -2.2367628 -6.593894 -0.33195803 -5.0875573 -0.9402466 4.148044 3.657988 4.605685 -1.1737425 6.008944 -2.6064022 6.201084 -4.5277176 -2.016679 -0.5923872 -0.91993725 -4.2488103 1.8877231 0.3530926 1.8515389 -2.8573794 5.1620207 5.1795464 1.717972 2.2236729 3.2926044 3.8591144 -0.34613222 3.9598157 2.2291143 -2.03273 -2.1999166 0.26285595 -4.052378 4.1388454 3.9901276 -1.2142497 0.14106062 4.0165834 0.96945375 -0.79355556 0.6115117 2.4631388 4.863872 -3.7771845 0.57444316 -3.7726145 -0.9528401 -3.3701828 0.45156285 0.7165373 3.1390972 -4.3253074 -5.272475 -1.354345 2.5799732 2.2677147 -4.314104 1.7379216 4.3885746 5.2650604 0.4587074 -0.6431063 -1.9936613 -0.19342509 2.4735093 1.116454 3.9162376 0.8383508 -0.08083885 -2.5340116 0.8707856 3.975001 0.4344226 -5.003344 -4.74791 -0.5680609 -3.3324928 -3.9465942 2.921442 0.3596462 1.682285 -2.5565674 -3.3179793 -3.8019736 -0.38930315 3.6065443 -2.2356594 -1.4396143 1.8753514 1.6528579 4.3834634 3.6374073 1.1853927 -5.2387667 -0.75306326 0.7376845 -3.547412 4.8462553 6.931052 -1.9851203 1.8694288 4.448705 1.6894317 -3.7100208 2.8424816 6.0953574 -1.5340246 -0.982824 -0.7555128 10.501373 0.25679564 -2.7596102 -1.6168548 0.992967 5.0859365 6.745763 -7.8498926 -0.80328166 3.82017 -1.6668036 0.9443171 1.83206 0.68688875 -5.8971944 0.45115107 1.3064319 1.2122865 6.2700286 4.008018 5.11613 -1.2312818 -6.553723 0.78833437 -2.0739048 -4.308519 2.224679 -2.2892528 6.605009 0.26539075 -2.5582511 2.870208 -1.1802684 3.7741373 2.7967467 -1.2551402 -2.0257072 0.29581964 8.025525 7.7980204 -4.199283 -7.4889073 1.1098428 -1.232924 -5.427656 2.7865005 2.8415604 0.43712014 -0.12425871 0.46923846 3.5927436 3.8868327 3.791492 5.3557754 0.39783448 -1.2454939 -0.98133135 2.3796744 2.906146 2.7622967 -0.002179809 -2.487649 -2.4636085 0.81091726 3.1416373 3.183472 2.494166 -1.4432967 -0.22667564 2.098812 2.5533187 1.9647771 3.0566092 -0.8644969 -0.40162337 -0.07942915 0.51537853 1.8513993 -4.9632525 -1.2554158 3.6491067 -1.3544838 -0.5872836 1.972833 -0.970391 4.0347576 -6.040949 -0.69498515 -1.2304362 2.973912 -4.966336 3.185468 -0.32523352 1.7224478 -3.6610389 -0.73585343 3.7155032 -2.4536443 2.8268704 -0.42558092 -2.8047228 -1.2418507 1.3498495 -0.49204028 0.06061749 -1.1044112 5.9035897 -0.6418634 -2.1469038 0.010105118 -1.9912729 2.2925339 6.3348594 2.6009486 -0.74040544 3.73439 -0.7975429 -2.0886507 3.4820452 -2.948474 -0.43784207 0.85728765 3.1047978 -5.143803 0.66650116 -0.92242736 0.10351007 1.93523 2.2711565 0.69597745 4.904905 -4.626929 0.62012035 0.5536337 -0.42905557 1.7120773 7.0883555 4.4592724 -0.73903054 -3.4194534 -0.87567896 0.54441506 -2.0744824 0.51488554 0.0973963 -0.19013357 7.5950603 -1.105361 -1.3129289 1.2022029 5.0345917 0.15744334 6.2838345 -1.0798558 6.7621636 -5.2869368 -1.3503277 -7.114689 -2.1741316 0.51641667 4.966959 3.2405548	Fructosylglycinate is a glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosylglycine. It is a conjugate base of a fructosylglycine.
5460052	0.17689703 2.546389 0.6660972 -2.3145087 -0.06968272 -4.187594 -3.920261 2.0566435 -1.6713752 1.3435144 3.84106 -2.195346 2.9894874 1.8000652 1.3834331 -1.4792312 0.16338754 1.5885484 -4.3417845 2.2809024 -2.949219 -1.5136286 -1.0085827 -3.654043 -2.3684833 0.60038084 1.3698814 4.3027444 -2.4411452 -2.6117063 -1.1443212 -1.4730157 1.2761265 1.2800577 2.7692633 1.423998 2.5329335 1.143335 1.2868208 1.508455 -0.8320588 -0.7159755 -0.049599223 -0.8092249 -1.0668669 0.65025455 1.7529117 -1.3074031 -0.7447134 -0.9063983 3.0834749 -0.14341453 1.3719379 1.4381692 -0.22577676 -1.1014665 -0.82068163 -0.974648 -1.7546548 -0.79101807 -0.81852496 0.06321661 0.10121834 1.3427166 -0.8927859 0.99019915 -0.2347522 0.34374267 1.6748395 -2.1870737 1.0709224 1.8453307 -2.5777164 -2.0640843 -2.449592 -0.18016008 -4.2996607 1.1891956 2.0544536 3.6148615 0.57378215 -0.8119229 0.6363865 1.6043437 -0.69145113 -0.00812294 -0.4320861 0.031696126 1.4805206 -0.44643953 -1.828714 -0.45781946 0.030170038 0.36002493 -1.0517327 0.14547904 -0.32707626 -0.08873258 -3.1990077 -0.8883544 0.18412423 -1.1367623 -1.8165413 -1.7081966 0.06429379 -0.23487182 1.071522 -2.3909113 0.32106578 1.2277038 -0.0033040494 -2.383727 -2.3862998 -2.1804368 3.0890212 -1.3999006 1.240538 2.0807407 2.7154045 2.8408067 3.0319502 -2.0244613 -1.4182628 -0.9082215 3.019976 -3.5550973 3.963596 2.6938388 1.1781194 0.9920954 2.0000188 -0.9640949 -4.0791845 0.87072694 3.5929198 1.8965368 0.81924134 -3.7956283 4.020689 4.0076485 0.86470395 0.39549118 1.0798064 2.9156268 3.32052 -5.253861 -0.5509376 1.6597891 -2.4122362 -0.006298259 0.981673 0.9013907 -4.8486395 -1.2589636 0.8893176 -1.2846175 1.3045759 0.15245539 2.1767683 -2.7904465 -1.5066125 2.7346785 -0.7345945 -1.9270246 2.1883445 -4.2129946 2.3890939 2.1014798 -1.1521852 -0.3979785 -1.8045207 1.0351613 2.0342364 -0.2097349 0.88503647 -0.9545775 1.0777433 0.64115256 0.6079514 -0.722653 3.0807586 -1.6046542 -2.2852058 -1.2950647 2.7633514 -2.3944597 -3.6363986 1.5587493 -1.3395138 0.36011195 6.5326834 2.571735 0.37327367 -0.5053853 -1.61064 0.6824707 2.5490108 -1.584027 0.14953856 -1.3314075 1.3943012 -2.697712 1.7606553 1.2306881 -1.60923 1.2556893 1.7243582 -0.6556875 3.8874443 1.9218246 -0.07878412 2.8414063 2.482499 0.8773061 3.7250712 -0.3133996 -0.85953045 -0.5222528 -0.6280889 0.029408496 1.5017718 -1.5640328 -3.9764078 -0.42073575 -3.0698617 0.58110136 1.2265227 -1.5668741 0.3673816 -1.2149338 -1.5013087 2.8750162 0.41152513 -1.5712467 0.5262406 -0.5819178 0.20776747 -1.0628289 0.24413323 -0.14639857 1.0295687 -2.3264349 -2.3656018 -0.862129 1.7731613 -0.26418757 0.9277715 1.8684729 -1.2992901 1.1461111 2.3040457 2.0273597 0.0292335 0.20724013 -2.0713859 0.2916792 3.0747228 -3.469525 0.16007939 -2.6606457 0.117372304 -1.7068703 -2.2918434 0.11938337 -2.9879627 1.0068316 0.8848096 0.52746516 1.5945392 0.18449993 -0.4205984 -0.07720456 1.8136809 4.359898 1.8247098 -1.3515064 2.7411497 1.3309423 -1.4271282 -1.4286937 -2.1288831 -0.118089855 -2.231916 1.4916905 1.585074 -1.4639964 1.0733161 -0.83007663 0.5262883 -0.21725288 3.091161 1.3680736 0.5003651 -0.9062549 -0.35195112 -0.7656937 -0.19828185 0.2903536 2.0298126 1.1047804	Urocanate is an monocarboxylic acid anion that is the conjugate base of urocanic acid. It has a role as a human metabolite. It is a conjugate base of a urocanic acid.
22078585	1.7685128 1.4134922 1.4506359 -3.4345655 -0.116952315 -3.2592273 -1.0000927 3.1375468 -2.5917346 2.1270516 3.0329013 -4.030614 0.8382995 -2.6124253 -1.6792787 -2.9972084 -0.016071945 1.3884854 -3.824698 0.23280172 -3.344403 -3.9571433 -0.6813217 -6.3990517 -0.55910903 3.3847892 1.4178476 4.0133777 -2.4622676 -4.312642 -1.3366183 -4.212485 -0.028492745 3.2667887 2.2821004 2.9868493 -1.4437631 6.882706 -0.40113378 5.8401313 -2.1210296 -3.2552855 0.67322206 -0.8897935 -4.746748 0.98299444 -0.7762718 0.6197283 -0.9408786 2.6025765 4.0636616 1.4895104 2.9384606 3.8699114 2.3077326 -1.9018972 1.5813844 -1.8205886 0.042942762 -0.7493866 -0.36732918 -4.40911 0.42690724 4.6266403 1.4578854 0.53052735 0.49783856 -0.50750715 2.4790804 -0.7934673 1.2085159 0.3808291 -3.3277674 1.2656015 -1.8754547 -0.6626193 -1.9339556 1.5033507 0.5356693 1.0505408 -2.696118 -3.0683558 -0.65015876 3.0706563 1.6683815 -0.70007473 -0.045866407 2.4874349 3.5919373 -1.97631 0.4167074 3.8264241 1.7961043 0.9579138 -0.7142792 0.3059983 1.5258148 -0.87920296 1.4595664 1.7413644 2.3598254 0.73517275 -2.7481244 -1.4885367 -4.8701005 1.603656 0.0629538 -1.2437615 1.3588887 4.309851 -2.1841044 1.4864535 -4.860577 -0.42482617 0.8206558 0.15492292 0.9458647 1.7302816 2.1745598 3.9369106 5.631091 0.16249779 -2.6810467 -1.7732229 1.0522852 -5.9985485 3.999967 4.8263597 0.6821329 2.7770562 5.332387 -3.0446348 -3.2409637 2.840843 3.5269697 0.024835855 1.8538802 0.7369708 7.9482036 0.8955509 -2.2051296 0.43183714 -0.86307335 3.564856 5.012238 -7.0941925 -1.7528328 4.3047495 -2.1889708 1.3847163 0.8718954 0.6059627 -3.9560547 0.14312692 -1.8448489 1.280551 3.7214851 3.8447256 6.525414 -0.9967843 -6.5874867 1.6117734 -2.0709612 -4.078955 3.035901 -2.011913 2.9280963 4.243517 -3.6508806 3.4549763 1.6054003 4.1273985 0.6074852 1.4139228 -0.7078382 -0.18557724 6.348041 3.4509087 -3.9313502 -6.193762 2.569632 0.30756143 -3.2920296 1.1957848 3.583879 1.4638308 -2.8897634 1.213589 1.3652116 4.233063 2.6799085 6.243188 -0.44389224 -0.068499535 -2.1080654 0.47762436 1.9432563 3.4694824 1.7084998 -0.49455845 -4.901324 -0.8657773 1.8747667 2.9537597 -0.22438076 -3.084522 1.0614985 1.0586942 0.5631715 1.8312153 -2.097302 -0.8168925 2.3120785 -4.003097 1.8975751 -0.8413338 -4.2341685 -3.1380281 3.2769241 -0.6610728 -1.1480273 4.143231 -3.6124303 3.2030954 -8.1057825 1.2496681 -1.2886045 1.09205 -3.880697 1.6281306 0.54814494 1.0176219 -3.4469159 -2.9420621 1.1523211 0.6113396 5.405587 -0.9004617 -2.3572965 0.38648307 1.029799 -0.36488307 0.33728045 -0.77039254 1.8398094 -0.4989499 1.2818708 0.40147316 -2.377578 2.1246438 4.2988744 0.46973866 -1.6400027 0.5410439 0.02553241 -1.1067681 3.923153 -2.4162524 -2.1890132 -3.300196 1.8351163 -4.081907 -0.0046440065 -2.0299098 1.971193 1.191306 0.09158543 -2.6645632 3.5418725 -2.1333244 -2.3362195 -0.90926653 3.7299821 3.4185567 0.6038157 3.346405 -1.1096683 -1.595462 0.86517143 -1.613143 -3.2500396 0.42502654 -0.844573 -1.8809166 3.5320072 1.3272965 1.9725126 -1.320242 2.862317 0.96315676 6.37798 1.4530715 2.8082845 -0.99144024 1.0665098 -4.3357697 2.2864287 0.037376866 2.965036 3.2625954	3-oxodecanoate is a 3-oxo monocarboxylic acid anion that is the conjugate base of 3-oxodecanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-oxodecanoic acid.
10439987	7.8760514 9.392856 1.6799871 -5.412319 -10.796791 -16.774273 -4.479733 -0.6575275 8.19294 12.8036995 11.31859 -11.017174 -5.5281672 16.494646 4.9981165 -2.5972002 19.14626 -7.1243377 -26.203117 9.317023 -9.325379 -20.965977 -13.007856 -5.269499 -18.85487 2.2329593 3.6242638 25.390913 -1.9005499 -11.293649 4.7146115 0.1543118 -2.8244972 13.968346 22.959835 0.5629965 -2.3800206 10.434552 -5.1137776 0.9671302 -11.560991 7.931839 13.022572 -7.1198783 -7.383296 -3.1605651 2.1763568 4.1628165 -2.4493458 17.217861 13.041576 -7.3739057 10.790111 2.0354075 12.263432 11.769018 -1.4497108 13.053239 -4.8432403 -4.5966015 11.611122 -16.114594 0.32607093 22.991278 -8.874831 -2.8485727 9.869351 4.8587995 5.023401 -7.7006154 -7.383228 8.0214205 -17.440392 3.1155453 4.159391 -5.3673153 -13.220282 18.925718 5.381042 9.0851 -10.557996 -3.800826 -2.7410398 13.659587 6.475434 -11.120802 9.757428 -2.8549433 21.739487 -6.093827 3.410418 -5.198476 -4.481749 5.1575475 -2.1265063 7.4113364 6.8264694 7.943871 -5.35671 -4.440733 8.135007 -10.486425 -13.160229 0.027214639 8.969133 7.3997583 -11.254182 -8.917128 -3.2589443 15.8783245 -13.747266 4.3509426 0.7895579 -4.1348066 14.739865 -9.514756 -3.7017643 3.160343 12.346484 15.234286 6.9517326 6.4831815 -8.970158 -3.5950403 10.253728 -26.226002 21.59702 12.493887 -8.976577 16.168333 4.8345814 2.2006125 -18.675676 11.356142 21.123596 5.117103 5.760219 5.342858 22.752337 14.17623 -14.170772 -1.5657068 1.8135748 8.386566 15.316243 -19.059519 -12.823367 14.482398 -12.014756 0.12398851 -3.4115121 -1.0742939 -16.396416 8.050848 7.451147 2.312512 11.694115 13.472641 21.554409 -7.9989667 -16.900309 4.6379886 -9.941469 -9.110317 -12.824714 0.62661487 28.810392 9.787592 -15.42981 -3.5526521 7.131472 19.55219 3.5507014 2.9200184 -6.88093 -4.6732078 8.750232 19.929913 -8.549491 -3.313229 -7.5203285 5.4778876 -16.06929 2.0000944 5.947542 -0.7752983 -4.393315 -1.1151564 5.473656 4.2040334 11.836646 11.191232 7.2255163 -6.432896 11.298514 5.3623314 10.952068 -0.44086933 3.227811 6.8286405 2.5309732 4.1709967 9.083695 16.33003 6.024806 5.1125464 5.8034263 1.0282538 6.5976944 10.454571 5.1391015 -5.628266 -12.251679 -10.163883 -1.0238732 9.803878 -1.616392 -3.4714425 7.352667 3.0836515 5.219488 -6.4407487 -6.835459 5.289831 -5.7963037 -13.980059 -10.68337 8.114538 3.0835354 13.788859 2.5299516 5.168959 3.9482434 -2.3423188 3.8065224 4.0392423 11.8722105 -0.80107254 -11.621538 -16.157354 -7.5902076 3.2222095 -3.8380914 0.5896652 -0.52405053 1.1259195 -3.2823575 1.8789837 -8.603035 -6.5311475 5.618191 5.7404585 -4.730882 5.942365 1.2806813 12.771452 3.464328 -11.342998 -0.45126405 5.750661 -10.536552 0.14527959 -5.2113085 -1.6975043 -3.0697415 -4.8725257 5.662462 1.6880726 12.733606 -5.248262 1.2577957 -5.6754246 -4.6557965 11.799638 18.659157 5.8887434 -5.711347 -2.557798 0.6219747 -3.2770064 -13.984295 -4.730322 -2.9267378 1.8733504 7.3513227 -10.932804 -16.070642 -4.8750725 18.792166 8.131759 12.578911 -3.5117154 28.273998 -2.4679465 -4.975916 -26.778746 -1.5716332 -2.34206 7.0840926 9.2224655	Cumingianoside A is a triterpenoid saponin that is 13,30-cyclodammarane-3,7,23,24,25-pentol esterified to the corresponding acetate at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, an acetate ester, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a secondary alcohol.
5965	-2.4228928 3.3326604 -2.5588002 -6.1887684 7.691639 -7.822507 -5.4246597 5.1342416 -11.806938 6.5845323 11.38683 -12.810536 3.2051055 10.898633 7.760325 -5.1095986 -2.6554646 -0.15553585 -20.4157 5.0251503 -6.0679913 -8.301851 -1.5841248 -11.749429 -3.5285375 8.662855 -4.6870236 14.556073 -2.174399 -16.395021 0.36480737 -4.1831436 -1.8738333 7.620125 5.071096 8.656895 -5.6272793 20.70419 2.2237062 4.458577 -6.820717 -2.1464612 -3.1994503 -6.2594805 -7.862687 -0.12742296 9.336564 -7.7320905 2.1493504 3.8585885 12.062975 -4.0573683 11.583923 1.8645363 8.363726 -6.373941 -0.6023838 -5.0380173 -5.588329 -3.995713 -5.326896 -5.7281833 2.6105595 12.106588 -0.8806995 6.023836 -1.0115318 -5.7036033 -0.55746824 -2.2869682 -1.9011536 1.8316967 -7.827861 9.097632 -2.7980418 0.87869 -8.284858 4.8628607 8.657471 9.130772 -1.1183393 -0.58980143 -1.589462 4.7675977 1.7596717 -2.1672523 7.3049965 1.0970434 14.011437 -1.3128349 -4.39445 -0.86238635 3.7936268 -1.144027 -0.022823468 2.184522 3.804809 0.386429 3.0791883 4.197815 0.70047003 -3.7785358 -3.4828672 -0.40246803 -9.938137 5.3896413 0.63779646 -10.634115 5.5233517 12.331682 -10.853075 -1.8851259 -16.00501 -5.2817736 7.428525 3.9797902 4.253526 9.0589695 0.19053334 10.363697 11.370391 -1.1100651 -5.7165833 1.1397465 9.657113 -26.870928 15.130703 17.027235 1.0239657 8.710184 14.968825 -8.491168 -12.668984 4.877139 7.059921 7.9606824 1.0029846 -5.0197268 11.214283 0.683833 -11.8610735 4.2913966 0.25359544 1.9888425 16.26757 -14.662683 0.8017807 5.807592 -12.318152 2.6204348 10.998084 -8.153634 -21.57009 4.1656866 -6.270063 1.8525319 3.3830068 3.2850842 14.391573 -6.970723 -6.4289136 6.971753 -9.603263 -8.69615 10.546942 -3.052647 11.0895605 18.934963 -3.523406 5.7329082 8.217369 8.651053 5.662041 8.151596 4.697646 -5.6566906 17.945164 3.5936193 -19.039436 -9.487383 8.868901 3.0543113 -10.404206 -7.735632 9.253287 1.5719295 -17.945614 9.453157 -3.4099996 5.57583 16.018906 8.437995 -1.9138157 -3.648911 -1.3336077 -5.9857187 2.503329 7.434787 2.719829 2.6007066 -1.7062459 -10.633728 3.4243793 -1.2322862 5.0339446 -3.669991 1.7379527 1.0389543 5.8903623 4.4541554 -6.5816 8.440569 7.2094736 -3.878152 5.896837 4.282834 -7.156795 10.182306 6.7283607 -4.407119 0.20620906 -3.9544349 -10.697493 -2.6255765 -16.160429 -2.2663453 4.609259 -2.9762897 0.6220803 0.4728798 10.516568 12.390094 -4.1013217 -7.9457316 1.6713572 5.544554 1.7198684 -1.1859471 -4.1328845 1.4431666 -1.2558848 -1.7789751 2.092666 -1.7883954 -3.2216299 -1.6305276 4.7021723 1.1952531 -7.523437 5.0491776 1.7782003 8.55619 7.1415944 3.4702106 -4.4175854 -1.535903 6.7138867 -6.4562063 -2.771577 -10.1343775 4.823097 -5.8376575 -5.247291 -4.4156876 0.692655 4.370467 0.08564611 -5.263483 7.171071 5.475731 -5.107406 -5.6805835 7.4858317 13.73909 13.714994 -4.327935 -1.2702887 2.9153595 4.6932425 -10.325493 -13.517548 -11.86623 -8.672277 6.8476524 6.4543834 1.8323624 13.761048 -3.7283568 5.7790875 2.6958325 9.913864 6.313785 9.716111 -5.4975104 6.445004 -13.452931 1.636913 9.155118 8.061277 6.3247213	Demecarium bromide is the methobromide salt of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is an inhibitor of acetylcholinesterase and pseudocholinesterase, with a long duration of action. It is used in the treatment of chronic open-angle glaucoma: in the eye, it causes constriction of the iris sphincter muscle and the ciliary muscle, facilitating the outflow of the aqueous humor and so reducing intraocular pressure. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a quaternary ammonium salt, a bromide salt and a carbamate ester. It contains a demarcarium.
24385	-0.11683495 0.58596665 -1.1832039 0.5679985 -1.8012333 1.4478817 0.5817782 -0.50230354 -0.49640962 -0.69598913 1.2899287 0.15824777 0.8032526 -0.87584114 0.723298 -0.18568295 -0.18110988 -0.8571634 -1.660139 1.5723252 -1.446258 -0.28992736 -0.11199302 -0.20061743 -1.4341006 0.1913987 -1.0968113 0.6352874 1.2617388 -1.6689405 -1.4116801 -0.49040028 1.4460019 1.4692719 0.82855153 0.112654105 0.8095014 -0.5404925 1.9433194 -0.43289727 -1.0030843 -0.9211839 0.92539704 -1.0307186 -0.58261037 -0.22585605 1.3036615 -1.6322364 -1.0118432 -0.40985566 0.7843098 0.09365161 0.680259 0.40447223 1.319011 1.8774815 -1.123727 -0.9908767 -0.4483748 0.31902105 0.07074132 0.5648298 0.16579565 1.2720506 -1.1831253 1.2785279 0.6945213 0.23088802 -0.105744936 0.006490946 -0.2142871 2.0207832 -0.21778178 -0.80391115 -0.522272 0.70237416 0.15872614 0.9983479 0.2703791 0.91905236 -0.052001595 -0.21606414 0.6733657 0.66068184 0.14092758 -0.9637086 -0.19662018 -0.677171 1.4703667 -0.20707873 0.3447802 -1.2168267 0.32031333 0.13601413 -0.23193175 0.98341537 0.29703724 -0.43457085 -1.0050648 -0.021647822 1.4155258 -0.22233725 -0.4167348 -0.5676614 0.5424962 -0.18871176 0.7016601 0.4358962 -0.59045184 0.9450135 0.14414553 0.005354166 -0.13716193 -0.3199087 -1.2550256 0.8941641 0.0074332505 -0.027482241 -0.08896992 -0.008909404 -0.9595579 -1.0909691 -0.44652995 0.26609823 -0.8765092 -0.28968 -0.29712504 0.42649895 0.41036564 -0.0738325 1.0308492 -1.6895307 -1.6604639 1.1754065 0.7505208 0.16278556 0.8163221 -0.6534896 0.97118855 -0.4426216 0.89937025 1.5330658 0.11535926 -0.014350884 1.0155505 -1.0584785 -1.5631795 1.2484572 0.34626037 -0.34354076 0.25185472 -0.3773166 -0.0030930191 0.1575056 -0.065463245 0.7429061 1.2071459 0.027234316 -1.7851188 -0.66378754 0.45305374 -0.36023375 -0.65098095 1.3410136 -0.37544388 -1.9485044 2.3813858 0.9878588 -0.9899941 0.8289856 -0.9780098 -0.4512134 0.15228818 0.083946526 0.97353655 -0.8531462 0.15900327 -1.1970681 0.043228716 -0.25050795 0.2550242 0.42652464 -0.32807043 -0.3401073 -0.30257046 1.2797441 -1.7660041 1.2084458 -0.2779708 -0.108928084 1.1502929 1.4119503 0.38254794 -0.4225621 0.52746975 0.033189707 1.3286414 -0.70957756 0.5326855 -0.038354263 0.8642044 -0.76691896 1.6222489 0.2804427 0.362663 -0.32751924 -0.82343686 -0.8035407 -0.74334115 0.08096659 -0.6109454 1.1299417 1.3639826 -0.17826982 2.150124 -0.07021031 -1.0482087 1.043972 0.04860398 2.2668154 2.1607687 -1.9118047 0.29256976 -0.34749532 -0.64428115 0.23551399 -0.24435264 -2.0689955 0.839898 0.25908375 1.6357498 1.2595466 0.85087514 0.66558367 0.443816 -0.14126317 -0.17473136 1.1195368 -0.064365864 1.2045894 -0.057535492 -2.2553723 -0.42039126 1.3597605 -1.9458158 -0.6270603 1.3037176 -0.36963838 -2.2765284 -1.3079125 -0.24286194 -0.13735464 2.1133988 0.37210214 0.05192665 0.3310553 0.07760915 0.41372976 -0.103818804 -0.6695703 -0.58871627 1.112006 -0.5858767 0.5150913 -0.461631 -1.1969855 0.03956098 -0.7320734 1.1185793 0.058023427 -1.0893623 -0.2383568 0.17113584 0.80601 1.1336393 -2.045236 0.4210189 1.0561607 -0.1881116 -1.1450888 -0.49777067 -0.81902975 -0.8384012 0.8645996 1.0129752 -0.24478102 -0.89778686 0.505766 -0.3910804 0.098460406 0.24187939 0.10008299 -0.46929327 -1.082677 1.8101989 1.1987082 0.5034822 1.0765254 -0.39814582 -0.5953826	Nickel dichloride is a compound of nickel and chloride in which the ratio of nickel (in the +2 oxidation state) to chloride is 1:2. It has a role as a calcium channel blocker and a hapten.
54715389	2.8154397 3.4018614 1.5606049 -2.8668258 -3.5096216 -5.552095 -2.009282 1.7644976 -3.5988097 4.002584 4.7270455 -2.3466287 2.616388 -0.6242899 0.21459424 -3.6508698 2.049911 0.70916045 -4.461146 2.53318 -2.3462956 -3.9615805 -1.9158028 -5.3498087 -2.855605 1.5900073 3.4277108 5.3126264 -2.0660582 -4.730405 -3.4773378 -2.8178287 -0.04079757 2.819903 4.8175797 3.1906695 0.5490411 2.7635643 1.3548061 5.6621537 -1.5441273 -1.245969 1.1428839 0.1984096 -2.1915221 3.172762 0.20461538 -0.71779776 -2.6739016 -1.199661 5.164522 1.4996724 2.0723066 3.7881045 1.8388432 0.35402358 -0.13833457 -0.581072 0.110487714 -1.1507362 1.8918767 -2.1373324 -1.4317567 2.466856 -1.4414626 1.9414837 2.2666204 0.33177537 2.5945086 -3.431674 4.570301 1.9646034 -4.702807 -1.9802821 -3.3064904 -1.457166 -3.8232062 1.0044096 0.5895746 2.0292745 -1.6745137 -3.0386891 -0.727222 2.7621646 1.4414012 -1.4433222 -3.507531 1.9473536 0.57226706 -0.01638123 0.14130075 1.3724933 1.3577188 1.7713795 -2.2842197 0.87740767 0.67649335 -1.7638749 -2.6204197 -0.2791441 2.9560766 -1.9154136 -2.9066887 -2.5419436 -2.9244013 0.3964285 -1.8180525 -0.78712076 1.2662549 2.1674657 -0.49505916 -0.004245937 -4.40199 -1.9751208 0.46211463 -0.23451518 -0.31804097 2.0031073 2.2430987 3.4271781 4.549586 -2.3961647 1.3435991 -1.0353696 1.546351 -4.511967 3.8535173 4.4979935 -1.2545393 1.8338094 2.59251 -1.3788848 -3.829034 1.5102592 3.2504666 0.4284948 0.46206272 -1.6221117 7.2226343 1.4246117 -0.11075594 0.21305877 0.37942797 3.7415414 4.78643 -6.8604946 -1.6682011 2.9915967 0.059810802 -0.104949355 -1.0286187 -0.5741963 -3.949246 -0.38883266 2.131297 -0.23378837 2.2179425 2.2937891 4.2112174 -0.4298126 -6.1322427 3.2845142 0.76259214 -2.4220245 1.6290959 -3.3541455 3.3336027 4.217575 -2.7974105 1.3781165 -0.71932876 2.8920207 1.0371654 1.5801566 0.020079993 0.39338323 4.5021505 2.6585486 0.4225034 -2.3618147 3.734223 -0.77168334 -4.4648457 0.041163266 0.8243495 -0.1713435 -4.668479 0.6451752 0.47792116 1.7441831 4.148143 4.7839684 2.0582232 -0.797481 -1.3960898 3.0402422 4.736753 0.4589991 1.735644 -0.6801889 -2.422203 0.49169654 0.826657 2.7365892 -0.9887334 -1.8922092 2.9651787 -1.3402559 3.1639574 0.82923746 -0.3976766 1.3726962 1.9103057 -1.8261263 5.052176 -2.4401343 -2.1174643 -4.1881123 3.1459167 0.69619876 0.06437198 3.4120488 -3.7542007 2.4296365 -5.6710835 0.9869098 -0.8172296 1.2780167 -1.9130139 1.1012669 0.890651 2.3347373 -1.2954422 -1.5588596 1.5804352 -1.1777241 2.1107163 -2.9501996 -2.6894262 -2.5469942 0.829293 -0.004886225 -1.6026698 -1.6886032 0.8787519 -0.65071344 -1.1096681 1.9066309 -2.5432742 1.4622555 4.4892626 1.549333 -1.2326716 1.2442006 -0.13633162 -1.11152 4.123533 -1.032326 -1.113164 -3.011888 1.8745253 -4.1574793 -0.5403502 -1.9344243 -1.449246 1.8965989 3.2229514 0.009022165 3.1393352 -1.9965719 -2.4683154 1.5021915 4.026195 4.2538385 0.21248302 2.1203308 0.77478945 0.7495946 -1.3251883 -1.437993 -3.6913743 2.9415352 -1.0732187 -1.6793649 1.6753745 0.62001914 1.0385642 -0.34383982 1.6879759 1.7160187 6.370103 0.6125348 1.2031891 -0.7577206 -0.31405368 -1.471809 -0.502311 1.2997532 4.860975 1.7030933	2-hydroxyhepta-2,4-dienedioate is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxyhepta-2,4-dienedioic acid. It is a tautomer of a 2-oxohept-4-ene-1,7-dioate.
135563684	1.7592393 4.9012327 1.6172775 -7.6375237 0.36396012 -5.4305816 -2.4907684 5.609142 -5.8943763 3.6503475 6.062905 -7.284652 2.3094141 -3.2652576 -1.1143892 -4.271871 0.14622232 4.936497 -9.968822 0.89631104 -4.985641 -5.037558 0.018949056 -12.179061 -2.788179 6.782845 2.2492573 7.843112 -5.786066 -6.6840835 0.63214463 -5.457613 -0.32735616 6.966089 7.1142774 6.9708314 -3.872978 12.137992 -1.3620408 8.152372 -1.9058378 -7.51173 -1.05211 -1.7918223 -10.063183 1.2999978 -1.9100531 3.4315183 -2.2571433 6.566633 6.9515786 4.531861 5.7456803 6.0238214 4.8155117 -5.6499343 1.4145901 0.31350875 1.285282 -3.8215206 -0.51264954 -9.6611805 2.0276093 11.398821 3.2812052 1.8387519 1.3615792 -0.6640564 3.3336735 -2.5504823 1.3068178 -0.25555673 -5.512507 3.9980612 -2.8766298 0.29584312 -2.1673896 4.7722855 1.9805573 2.5548348 -7.341009 -2.6674564 0.3051712 7.888992 2.8596127 -1.8072163 0.81924963 3.147193 10.907602 -5.1341934 2.16871 5.0549 5.192877 0.7673892 0.27603307 -0.38025928 1.3587407 -0.29487973 2.4813216 5.6719556 4.695489 3.7457716 -5.637129 -2.1235042 -6.5227284 3.662923 -0.64768195 1.4555678 3.114323 7.9986525 -5.27274 3.03065 -8.815096 -1.5844183 0.17262685 -0.7363027 -2.5145824 5.352856 5.4069743 9.476826 10.197508 2.5542886 -4.2594156 -0.9435087 4.9860463 -13.680136 8.226351 11.826888 -0.9375665 6.8459835 11.067915 -5.293024 -4.823261 4.748838 7.597871 -3.435343 2.6833675 1.4619383 14.454291 0.44723698 -5.1936255 0.9002882 1.2047625 5.7871485 10.95647 -15.531872 -4.9729238 9.6124 -8.15892 0.8813384 1.7619066 -1.3426409 -7.869018 3.2879725 -3.8188398 2.7868433 6.183244 8.7170725 14.101023 -2.1842494 -11.420666 2.8510015 -4.632037 -7.0485377 7.031423 -0.8117943 6.875096 9.06489 -5.339445 5.7548623 2.449369 8.277795 -0.12568496 1.5929706 -2.286751 -0.5125252 13.967304 6.293803 -11.653734 -12.015427 2.1157596 0.46548516 -5.9116497 2.7779765 7.5144258 4.927976 -3.068537 0.10459703 5.0202227 8.24056 3.5751605 12.141643 -0.8948065 -2.2616754 -0.35092026 2.3230276 2.9781902 6.304188 4.9595785 0.74748945 -6.2221947 -0.44007525 3.362696 3.515038 0.41662455 -6.9354486 1.8864061 0.43681303 1.873234 1.0607833 -2.6962829 0.24354243 5.057064 -8.199456 2.8699496 -1.1505712 -7.2168 -3.448745 8.35802 -3.1376638 -2.979361 7.4915934 -5.889946 5.236904 -16.975334 2.7372093 -5.5061927 1.6162579 -6.7789 6.7849603 0.9153094 1.93111 -6.010995 -4.2920246 1.3827846 0.68233323 9.737565 -0.52111006 -5.0005713 -0.770787 -0.9288881 -2.0447893 2.370072 -1.9903963 2.981999 2.0539927 1.0765436 -2.3170795 -4.96399 8.228038 8.078288 0.03122279 -1.6316825 3.269827 0.7586391 -3.52447 8.306531 -5.992973 -5.6410894 -4.2601204 2.186054 -6.6015 -2.0858846 -3.2644894 3.9806507 0.45181498 2.8704073 -4.7330174 8.53921 -4.136148 -4.4237123 -2.915194 1.4839605 3.6499732 1.394083 9.7810545 -3.98149 -2.7219288 5.3275857 -4.1875906 -6.377033 1.3399023 -1.4908317 -1.0876503 9.039211 3.9307272 1.5905288 -1.1531973 6.8551116 5.5584903 9.428719 0.2130458 6.1696486 -1.6687989 2.2851117 -6.579115 4.7246523 -0.054093253 4.733487 4.3815413	N-(9Z-octadecenoyl)-(2S)-hydroxyglycine is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of (9Z-octadecenoic acid (oleic acid) with the amino group of (2S)-hydroxyglycine. It derives from an oleic acid. It is a conjugate acid of a N-(9Z-octadecenoyl)-(2S)-hydroxyglycinate.
14132342	-1.1072725 6.069766 0.994395 -2.0429091 0.4054458 -12.883071 -2.0005188 1.609296 3.5639758 2.7677517 1.7075268 -4.851659 -2.9664276 6.0320106 4.10806 -1.4371096 3.992875 -2.2055511 -14.15493 6.289677 -3.5068977 -7.8719378 -3.9364507 -5.240804 -3.2375786 -0.19032949 0.41926947 5.468759 -0.49051666 -4.15564 0.19803017 -1.9344711 2.892076 5.26149 7.10419 1.6006607 -0.7010521 4.7763824 1.3891158 0.3916633 -6.2846437 3.336598 0.39640424 -1.6310055 -1.9873521 -1.2099608 2.8082066 2.3106027 -1.0237164 11.125259 6.110421 -0.80042875 4.605103 1.2653748 5.4223514 -0.1810098 -4.212604 0.91266125 -2.4885936 -0.035203192 0.7377349 -3.7001994 -0.08086068 2.212435 -3.2795978 0.798981 1.3105689 1.1645153 -1.0771445 -1.8453406 0.8276988 3.5679097 -3.605492 3.2150404 -0.6381465 -4.000813 -9.819673 7.5753975 1.5363038 3.9723852 -2.3370435 -5.4500556 -1.892566 0.71792257 0.96587425 -2.0375376 4.248911 0.042222857 6.022075 -2.470302 -0.57537323 -3.4084423 -0.5158513 2.1730535 0.4305313 -2.1101935 4.3453856 1.5616658 -3.765284 -2.4638476 2.2794685 -2.0298538 -8.468293 -1.8336588 5.9129987 2.4644973 -0.6176665 -2.030779 1.5319326 1.5804018 -3.7445767 0.2014462 1.030888 -1.7553335 9.450774 -5.546978 0.639549 2.6659162 4.484828 5.2370977 4.0023365 0.21360615 -7.1932483 -2.9219391 5.1348495 -9.813007 7.8395357 6.013882 -5.0515995 4.195688 1.6336612 2.6589677 -7.9586115 6.3738575 11.525551 3.9750369 0.9238442 -3.4246275 6.95167 7.860159 -4.0997677 0.10847408 1.3500178 2.4632692 13.630633 -5.7192073 -4.2077303 7.1502423 -8.258198 2.3764489 8.2694645 -0.4021816 -8.913763 2.5176837 -0.99572164 3.4469733 9.29977 3.9866695 8.453243 -5.2211146 -8.148985 0.17423873 -3.5223687 -2.0343504 4.453336 -2.4286351 17.080246 4.9647884 -6.2440166 -2.0225267 3.4272695 5.1262255 5.9163647 -0.6861222 -0.19840686 -0.43656608 6.896884 5.2212524 -3.5201354 -0.035324708 -0.8927936 -0.2985353 -7.9878774 -0.5677356 1.9496804 -1.960512 -1.4424543 -2.8644328 0.1548755 0.34943137 6.4938684 1.5766189 0.7987457 2.2145898 -2.9433408 2.4874883 3.7748315 0.6372057 0.07338269 0.22596844 -0.30358624 -5.0551066 3.326248 7.048725 2.5723 -0.039822757 -0.06251252 0.33776703 3.650067 5.604348 0.9055505 1.8055328 -2.6525192 -1.9737573 -0.47372058 4.064431 -2.4274588 1.4785424 3.0769215 -4.4515247 0.3080299 -3.9163053 -3.6609464 3.068194 -4.29123 -3.6891785 -1.9638491 0.791802 2.922482 0.23010439 2.4326906 5.013652 1.5838035 0.40280616 -2.7619271 1.0391598 3.912315 0.5005793 -5.330455 -3.2096248 -1.966847 -2.4401631 -2.3314505 0.0782988 3.0595095 -0.62462556 1.5395209 -2.394542 -2.792153 0.5937493 2.9501517 4.4971857 -2.3876314 1.6897308 1.2016616 4.0430737 0.7679135 -7.5514894 -2.6205564 -0.96594846 -3.8210921 -3.5555322 -0.8641388 0.8166535 -2.5090504 -2.6264336 2.3629968 2.120547 4.227491 0.9252546 1.2525452 -0.5708839 0.41375327 4.6621714 10.057893 4.213156 0.6430101 -0.96851903 2.6065128 2.7623124 -2.9926713 -4.7580805 -1.0598346 2.6191158 5.0550485 -5.0695953 -0.11627628 -2.9572265 6.8533654 1.5917906 2.692168 -1.3270327 10.199443 -1.3677698 2.1224027 -7.703679 1.1188254 -2.900691 4.577284 4.225187	1-O-(4-hydroxybenzoyl)-beta-D-glucopyranose is an O-acyl carbohydrate that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 4-hydroxybenzoyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, an O-acyl carbohydrate, a benzoate ester and a monosaccharide derivative.
86290153	-3.7511995 2.3644643 -1.5355942 -1.6711442 -1.0525172 -8.6340065 -8.801957 0.93495214 0.49398708 1.1277142 9.3745165 -10.430109 -1.0737222 13.944377 7.364693 -1.5992862 5.5156665 1.126862 -13.076733 6.4347687 -2.381058 -6.6346097 -1.3666931 -4.986321 -1.1592815 -0.35196638 -3.8453875 10.117393 -1.1145661 -3.4339685 3.004445 -1.9147333 5.969603 3.9093814 1.5434083 4.8884344 -1.2515799 4.1217704 0.3854365 -3.6663852 -1.4769404 2.8879836 -1.4316726 -8.2046385 6.9788036 -6.7338967 8.92742 -7.4088335 2.039539 5.123178 7.2421837 -3.9535804 5.876191 6.0075307 -0.4052003 2.4576793 -7.213041 -4.8887258 -4.807725 -0.88061225 -2.2097242 -3.212655 -5.9435725 3.624497 -0.5219273 -2.2258651 3.838069 2.4849958 -0.21986759 4.145956 2.2792916 -2.8358643 0.81682837 0.5900608 -2.1804523 -3.616826 -9.252541 14.390857 10.330599 8.373564 0.15582953 -5.791645 1.0124986 1.0253406 2.3772788 -1.2353208 -1.31997 -4.916285 13.110785 -4.8302717 -3.8475013 -5.553701 -1.1015458 -2.4463842 1.1082597 1.7855172 2.276976 0.5755135 -2.1164255 0.15646139 -1.6451691 -10.718924 -8.16655 -4.6246147 5.8518357 3.2878466 1.3176396 -7.9242463 4.137925 0.92803735 -3.7674682 -0.8138888 -4.1704516 -0.05039227 10.255181 -4.014876 -0.638874 -1.0071809 4.495173 7.2635946 6.6540947 -0.47043252 -3.6566033 -0.10503757 9.54115 -10.704987 7.54754 7.18407 -5.0620074 2.5532002 2.544301 1.5693675 -9.076684 2.0912626 12.814892 7.8342843 0.06047833 -4.801765 2.8468246 9.972112 -4.043675 -2.138617 -3.4520283 5.057334 8.409489 -7.782118 -1.378025 -0.4374414 -6.884917 -0.018463477 7.7746015 -2.2242436 -14.859551 2.8688354 -1.8172204 2.5295856 7.6176386 -1.3081807 0.892524 -8.840253 -4.867388 0.21961747 -2.2785425 -3.4627373 11.553452 -4.2321568 9.858265 5.71684 -3.4562604 -4.7573695 1.4550124 2.5728214 6.7448106 -3.275 1.32441 -1.6550498 4.5406256 4.209281 -3.564054 3.6652904 2.9135573 -0.9854295 -9.700591 -4.8846908 3.2319167 -1.842099 -6.071014 5.041638 1.0482372 1.4034172 3.6203432 -4.02533 1.4419713 2.2081707 -6.13077 -2.9082236 5.7337513 -3.891642 -1.5104617 -1.0335078 2.4542062 -6.3675127 2.2579381 4.894442 0.5504148 1.1121285 -2.0885184 -2.0027618 4.0258923 2.491127 -2.078642 5.6429634 1.6686344 -2.6491861 6.365352 1.9234756 0.7773925 4.8589773 -3.3055851 -1.6645514 5.1908927 -9.476375 -7.535259 -3.586765 -5.1442986 -2.6012495 9.862497 -4.504348 2.9164665 -6.2528315 3.3360882 9.175662 4.962459 -2.9910781 -2.5121498 -0.089819364 -3.9265413 2.7779667 -0.073179364 -2.695668 0.9541316 -9.236013 -8.298644 0.7930933 1.9845111 -3.416891 5.852264 1.2785165 -5.7395597 -0.38634568 2.0195973 6.1012287 7.6857543 0.36604333 -5.4327135 -1.1781087 2.7643392 -5.3385406 1.2013893 -9.371957 -1.1848314 -7.5277023 -4.3288107 7.119162 -8.562403 0.17101714 -4.8852143 1.4754907 -0.7012562 6.076148 2.8190265 -4.959365 1.9988222 10.370226 13.068679 -4.0122075 4.7457423 5.5946097 0.96364343 -1.1793326 -12.727819 -6.5362363 -7.6371884 10.187577 6.973542 -5.9265623 3.2716362 -0.8330539 8.685153 0.9394301 0.777861 2.5104573 8.961693 -4.1169186 4.8271875 -6.035362 0.23945653 -2.0947816 1.7544078 8.403255	Dalpatein(1-) is a flavonoid oxoanion that is the conjugate base of dalpatein, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a dalpatein.
131801220	-0.69944763 2.2175486 -0.6625048 -1.7525638 -0.08424647 -1.7678505 -3.958509 1.1145545 -3.2114072 2.8651633 6.204478 -4.710768 1.1333408 6.4642634 3.3556235 -1.6749623 3.0822384 0.7721242 -6.3984866 3.6163213 -2.4889634 -2.4909508 -2.386266 -4.0031514 -2.122507 0.35255587 -2.601398 6.942652 -0.58984625 -4.7609787 2.3890467 -0.09957719 0.2956637 3.6037557 2.8099136 1.2804239 -0.4783467 4.088368 0.04028815 -1.965457 -2.4762452 1.6497864 3.7354496 -3.743787 -0.54613316 -3.0115862 4.3625836 -3.567699 -0.29716283 2.189204 4.3595824 -2.865735 3.3745584 1.7288048 -0.41892055 1.9191825 -1.2422556 -0.9912177 -3.2340236 -0.34042466 -1.4087298 -1.5517817 -1.8462875 7.174354 -0.97482544 -0.23902223 0.7312482 -1.1154156 0.337908 0.13893804 -2.8672843 -0.78272367 -1.9586474 1.8358063 -0.4551887 -0.08289927 -1.8951542 6.986143 3.649766 4.122111 -0.5888782 -1.2681952 0.8157399 1.7428658 0.81807345 -1.5458417 1.9827056 -2.2886724 7.2780104 -2.433761 -0.05647537 -2.078276 -1.3065724 -1.0384971 0.105417944 1.2099446 0.2466475 0.39363062 -1.4841623 -0.14811003 -0.41015086 -4.654353 -2.8244917 -1.2439035 2.3031394 3.5639043 1.0412549 -5.9301443 0.06842573 4.3213496 -4.107947 -0.7205187 -4.0737686 -3.1974251 4.5709934 -1.9342263 1.314468 0.8677692 0.7087958 4.22978 1.3084141 1.1250589 -2.495762 0.68511504 5.6315074 -8.5172825 4.81353 4.6494884 -0.18786174 2.9631515 3.3788123 -0.49806187 -6.122707 2.8941886 4.687082 3.2042282 0.1576002 -1.4402764 3.3830738 2.3294086 -2.502348 1.7346647 0.28592822 1.0125186 4.538861 -4.943649 -1.7586651 2.4974535 -4.724742 0.76256776 3.4605904 -2.94398 -5.5218234 2.1608531 -1.0011566 0.07931945 1.6500535 0.52523863 3.97241 -4.769894 -2.532226 -0.314365 -3.3609376 -1.5807488 1.9689263 -1.1637183 8.728434 5.3841105 -2.5717096 -0.30384368 2.704965 1.5981066 2.1541057 0.4713966 0.8230556 -3.6671197 2.2595208 0.5895296 -6.1604958 -0.3954948 2.404832 1.0048231 -4.45348 -0.38028377 3.0578308 0.9975729 -4.195493 3.147507 -1.1495686 -0.009005148 4.5515757 -0.7437819 -0.129466 -1.462903 0.7931259 -1.7168953 2.0336745 -0.13786529 1.0296544 1.2513218 1.5185442 -2.8951788 1.5197631 2.0938025 1.6489005 0.48535845 1.1524645 0.5178448 1.4808238 2.6199632 -1.3710157 2.9909332 1.7709786 -2.4811394 3.6269863 1.6756774 -1.4139074 2.4785717 -0.3658132 0.5549898 3.1465578 -6.5294633 -4.4016514 -1.0485289 -3.518246 -1.1840793 3.4543607 -1.0649889 0.5239035 -0.45114893 0.96809494 4.9793434 0.7644868 -2.0690975 -0.026084512 2.384087 -1.7849715 0.6241174 -1.2060932 -1.4517651 0.19915223 -2.0136359 -2.4776914 0.40838158 -2.6106746 -1.9184374 2.2059658 0.16695555 -4.8373528 0.2676537 0.9114309 1.7487977 4.0440106 0.853761 -2.4094083 0.92627215 2.4263842 -3.92755 -0.07702559 -4.1150885 -1.9779303 -1.4771836 -3.5848613 2.2384305 -2.5810657 -1.2641804 -0.8055015 0.27792692 2.580689 3.018977 -0.5117145 -2.0958455 0.46708387 4.9459095 8.460822 -3.496305 0.6457223 4.3024406 0.11882984 -1.4025098 -7.3158455 -5.7922487 -4.484623 5.4858255 2.4530017 -2.0694325 1.8653582 -1.1153264 4.690211 1.2191639 3.2731144 0.11104454 7.049881 -0.35697767 1.2668148 -5.327858 1.0331202 0.7474997 1.8271164 3.871983	1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine is a tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by methyl and 3-methyloxetan-3-yl groups. It is a member of oxetanes, a tertiary amino compound and an aromatic ether. It is a conjugate base of a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine(1+).
54688261	-2.3928273 5.1491685 -2.0259993 -3.684671 -0.6859521 -7.4422345 -6.594525 3.9454927 -4.847926 3.2145674 6.5969305 -6.5614214 -0.22810614 7.2087293 4.5580354 -3.228297 3.4756222 0.20162392 -10.603444 3.1809893 -4.9716816 -4.1036215 0.5121365 -5.5592175 1.2269932 -2.2514286 -0.7529291 8.378087 -1.8369823 -5.4791975 -2.4292336 -3.3102553 2.3184552 1.5466316 0.3834819 5.178333 2.0533915 2.9773793 0.12652563 1.3479826 -2.1969717 1.9899993 1.6231908 -5.249125 -2.558463 -1.6822618 7.508724 -2.779311 -0.0062569827 4.7464614 7.3756804 1.2443417 2.944965 3.3953967 -3.0055385 -0.7159517 -3.4895232 -5.7043962 -4.463995 -0.6253151 -1.5751556 -1.4375838 0.35674942 2.1293929 -2.3031583 3.6656797 0.40489483 0.98735553 -0.93002105 3.5875578 1.1396645 2.315072 -2.906954 1.5584135 -2.874797 -2.5697646 -4.6481223 8.428993 5.4144907 7.628518 -0.1302298 -4.069677 1.1778576 1.0343242 -1.1456596 -2.7930827 2.021148 -2.9405618 8.345324 -0.6560287 -0.737234 -6.9571643 -0.621899 1.7407796 0.20919353 2.1397824 -0.9459646 0.08232747 -6.739526 -0.89833665 -2.2070704 -4.7266583 -6.218563 -4.3276663 2.9737792 1.1369375 -0.37755406 -3.1867878 2.2340794 -1.17091 -3.6295946 -4.558604 -5.7898793 -1.1728742 6.101731 -4.142522 2.961582 1.2588918 1.1448965 7.24155 1.7537495 0.23856603 -5.374988 -2.4464717 7.381901 -7.0519114 4.5630813 6.73617 -1.1894597 0.6979145 6.708904 1.3003244 -8.598209 3.0627751 7.070954 2.9555783 -4.2029867 -6.1667204 2.2727797 5.283807 -3.6287665 -1.5468962 -1.5069121 6.8736753 11.994685 -6.909236 0.012113897 1.3329384 -6.5963607 -0.054368593 9.050431 -5.7957797 -14.785645 3.4857872 -1.7178133 -0.26188877 4.145685 0.5958491 1.0127763 -8.581524 -2.1875944 0.49243808 -2.4898157 -5.600599 5.8401775 -2.9573188 11.28898 5.0267887 -3.1779032 -3.714044 -0.9367911 1.2770047 6.5155697 -0.1847502 2.0132494 -2.9819608 6.4968534 0.17416489 -7.2054386 -1.757018 7.779806 -1.7853504 -7.577036 -1.2592502 3.3255074 1.2667657 -8.568518 4.6790614 -0.75438017 0.5442266 7.3595047 0.36688069 -0.22589087 -2.627962 -6.1592746 -2.4218943 5.3264494 0.44533688 -1.7983136 -0.691436 -0.4704356 -9.895307 1.9229001 4.6154447 0.97298723 -0.26724786 1.6633403 -2.7311308 6.8137007 2.720055 -1.2114213 6.6722217 1.0892704 1.0380311 4.081886 0.8607211 -2.754515 3.7098706 -0.892489 -3.430825 1.703431 -5.87745 -5.7055936 -3.0403028 -8.601158 1.4981058 7.191189 -1.4370347 0.45604783 -2.458233 4.23732 9.211888 2.2830184 -1.4868364 -2.4463441 -0.9928596 -2.5063994 0.21698806 -0.41015908 -2.9179072 0.50065297 -5.10896 -4.708054 -0.93694246 1.0978538 -2.2985797 2.6221275 0.13968086 -6.3104787 2.3761697 2.3780255 6.578429 4.183644 -1.0995524 -4.740447 -0.98137593 4.8334303 -4.0935783 1.0962182 -6.402605 -0.28807122 -4.968614 -4.267592 3.7191992 -5.491385 0.39639157 -2.4692845 1.3244112 1.9295241 4.571102 3.1376104 -3.311986 1.2087424 9.979507 10.89494 -2.5793307 3.178162 5.0724583 0.26354963 -2.103961 -10.418384 -6.218007 -5.385859 7.2543817 4.6657815 -2.6820056 4.676479 -0.41856924 6.5008287 0.3378646 3.2415366 2.2827065 6.548341 -3.7789629 2.1930873 -5.585591 1.954137 0.54450125 1.6070658 4.0876293	(S)-warfarin is a 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (S)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide). It is a conjugate acid of a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin.
135398602	-1.9962068 8.833128 -2.228364 -0.09476513 -2.1882539 -5.4417524 -5.3734064 1.7865056 0.25434017 0.2952697 4.0014076 -7.0064936 -0.50944126 8.040704 -0.7436904 0.24081445 -0.790156 1.1914085 -12.282696 3.874073 -5.761498 -4.3615584 -3.9181256 -3.164294 -4.5144873 1.471735 -0.48745325 2.285146 -0.48140398 -3.8708105 1.7888585 -2.3816798 1.8843327 6.3481364 5.860013 4.956849 -1.3830832 1.543203 -1.1816388 -1.7153488 0.13243982 -0.8137659 -3.6500447 -3.5028725 -3.2749624 -0.06008415 1.4856267 2.7376604 -0.4639965 3.0456543 4.3918796 -1.0637014 1.5064547 3.3316483 0.92022467 -1.8792722 3.2816849 -1.0726994 -4.09844 -2.2600117 -0.5186813 -0.71204615 2.770115 3.86429 -2.7237875 -1.4597052 2.7371814 5.7261887 -2.4000454 0.35526466 1.4009117 3.075458 -5.331939 -3.8157263 -1.1770958 -0.25727656 -2.826563 5.5117893 5.754597 5.2462106 -1.3579398 -5.813804 2.6434886 4.618808 0.12651744 -1.3664148 4.61187 2.6769886 6.099629 -3.8112316 -2.2667592 -3.475789 0.35025823 -0.22405562 -1.4990327 6.5641723 0.18119864 -0.8946657 -2.322503 0.47115588 1.4161658 -2.973474 -6.8337555 -3.4137945 5.626124 -3.1532009 1.7104098 4.0691085 -1.0787653 2.6728115 -2.9261014 -4.504995 -3.9991333 -3.2701662 8.172446 -2.1888754 -0.2725194 0.03710699 4.000169 4.9334974 3.4822998 -0.3239842 -11.144021 -2.0252051 4.768253 -2.2601929 8.627049 3.85535 -1.1624111 4.9391193 4.3066983 0.92692083 -7.5489006 1.9554026 11.367618 -0.8546669 1.8682961 -0.3941335 8.614175 5.8636103 -0.6141448 -4.436586 1.1110226 7.075729 6.8377376 -1.7810756 -2.5213916 6.2310715 -4.5482864 0.6538801 3.2419202 2.4137096 -14.790934 -0.35408068 -0.9108169 -1.6620765 10.109886 3.1228502 2.8382382 -6.1495943 -0.98179585 -0.0032444075 -7.4718485 -2.6741395 4.000061 -4.6282625 8.048963 2.1725159 0.2534988 0.23840092 -2.2250338 -0.9435441 4.5375385 -6.039722 1.0965266 0.13438036 5.665432 4.322134 1.60227 1.2011703 -1.491187 -3.125377 -2.5325787 -1.0419587 6.386491 -4.4909844 -0.33289918 2.922216 4.929007 -1.6094737 7.355132 4.739142 -0.80176187 -3.0399942 -3.3031397 3.1549249 1.7246718 -1.5718627 -0.87986517 -2.3127606 2.898209 -3.543538 4.53016 3.8745384 3.300582 2.9949358 0.16574177 -4.327209 4.080724 1.496509 4.208505 5.8026605 3.4809906 5.265158 4.802313 3.5614748 1.6038048 3.1933587 -1.214448 -1.7327865 1.5827156 -10.92287 -1.8332794 1.1629056 -8.557719 -4.0645766 1.663728 -4.7970247 -0.2906621 -2.2944264 -1.8597432 3.4120688 -0.34410986 -1.1165699 2.4191854 -1.7870742 3.6486793 1.0036745 2.5036554 -1.4277626 2.6517637 -6.839723 -2.843809 -1.2721965 3.563526 -1.721329 0.9194894 -0.07758343 0.84962434 2.4445097 7.123569 2.2365742 1.4367889 5.036874 -0.9137111 0.517493 3.0708373 -6.498485 -0.00936665 -1.1452298 -0.90553665 -4.298614 -4.2319865 3.5475714 -4.329415 1.2347678 2.1619976 0.32457584 3.8719106 0.006587468 2.044049 2.9376771 -2.6364024 0.3660589 6.7424426 1.5951182 3.897012 -1.5977218 0.29108447 -2.070556 -1.672489 -2.6326928 -0.3893389 2.995025 6.8127747 -4.1143174 -3.1820586 1.8299216 4.062474 -2.7032642 0.83825445 -2.8914104 8.181359 -5.4508896 -0.93663526 -5.6478453 -1.2653614 -0.37111256 0.7048771 1.7356951	7,8-dihydroneopterin is a neopterin where positions C-7 and C-8 have been hydrogenated. It has a role as a metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a dihydropterin and a member of neopterins.
88735	-2.1901503 9.380757 3.8936353 -2.9747894 -2.0063329 -15.012638 -2.887429 0.70590454 4.427884 2.189261 2.8370414 -7.2385225 -6.6980753 5.776377 2.0445988 -0.21306762 1.2967603 -4.9125876 -18.889776 7.654528 -7.290807 -10.584659 -5.9537787 -6.1724243 -6.381298 3.8763165 2.0832593 4.564695 -0.64268476 -8.072632 2.2264073 -3.8616555 -0.6230116 6.936642 11.798082 3.4273224 -3.823278 7.8367963 -2.193256 1.4114926 -8.18013 -0.28609666 -2.311913 -1.1565521 -3.5878515 1.5570751 -0.35215762 6.299175 -1.722913 14.262489 6.359597 0.23056953 5.9961166 0.99861556 8.879019 0.73134595 1.2157106 6.971158 -2.8085828 -3.0742733 1.3181789 -8.331442 4.796234 6.4038467 -3.1477816 -1.200821 4.611388 1.4667034 -3.0283518 -2.8890984 1.4402653 6.2436876 -5.8235216 2.7273812 -2.6435876 -2.3867717 -9.000456 7.007303 -0.175208 3.1382556 -5.928309 -5.8193254 -1.2458851 2.6924684 4.248684 -4.3644695 7.964045 4.2963696 9.012745 -1.8590997 -0.75235206 -4.340522 -0.08760923 1.0511206 2.2341847 1.8159212 3.3640227 3.3971264 -2.0954094 -0.38940907 7.1423907 0.44289878 -8.686322 -3.806569 4.849146 -1.1642516 -3.1602094 6.412381 0.63177645 1.466893 -4.129086 -1.0673791 -0.80134416 -2.6533535 9.33148 -5.776041 -5.7343173 4.0646663 6.7756524 6.17538 6.3651314 4.2142534 -10.744725 -1.1013623 3.1503015 -10.172743 9.39991 9.302367 -8.246272 4.745892 1.7398124 4.3694654 -7.5023346 7.939499 14.373813 0.35087052 0.8633842 -1.7505684 13.450633 5.3929777 -6.80007 -0.57818496 2.285392 4.198184 15.342397 -8.502404 -4.035581 9.338515 -7.017368 2.2350345 5.607691 1.7449903 -10.092291 3.4961436 0.9494651 4.444948 10.930381 8.140232 13.365181 -3.7485588 -10.523798 0.45740005 -4.439436 -3.3840902 4.6671014 0.35631645 18.351902 1.6452985 -3.842219 3.8668947 3.8511004 9.512842 4.952048 -4.318044 -4.144501 2.0184536 11.944999 10.594577 -4.0516853 -6.025123 -7.223116 -0.37782508 -9.097706 2.3502452 2.8982008 -1.8902138 3.1860635 -3.7852125 4.4250326 1.8785746 5.0072637 6.159806 1.0081016 1.5627174 1.9651074 5.4496393 1.9712037 2.470308 0.65092987 -0.6989845 0.6376264 1.9720105 5.012428 6.730585 5.768301 -1.3481071 -3.7828913 -0.16478258 0.97607434 3.3702867 5.174617 -2.0993109 -3.8816595 -0.5454484 -4.196194 6.314601 -2.791682 1.5251756 6.3278036 -5.7945924 -2.1194105 -0.48377118 0.9803468 6.9031396 -5.9054003 -4.957141 -6.4953446 3.237789 -0.8672752 4.889178 1.0229876 2.5847886 0.4461245 1.2619494 1.6527578 -3.8930507 7.058403 0.8264806 -9.869343 -5.0616407 -2.0555997 -2.2120214 0.9796984 -2.6430674 10.315913 3.1702187 -2.4916127 -4.325868 -1.4290498 1.8805231 4.6976647 3.3709588 -2.1496038 6.169674 4.302259 1.70264 1.6649407 -8.714882 -4.997309 3.9235287 -1.1604737 -4.6432085 1.5403998 -0.87577486 1.5372028 -1.0704663 5.622255 1.6365669 7.5975947 -4.0613036 2.2261362 0.037702486 -4.403541 -0.88097966 12.553974 13.059629 -1.6128142 -6.234431 4.4844503 3.6977742 0.5770484 -0.68326986 1.4474602 0.9881152 11.474364 -4.2591596 -4.9960284 -0.8694954 9.912415 4.0303974 3.580846 -3.0006022 13.888351 -6.5064387 1.3945866 -10.889742 -3.7342956 -1.1341323 6.0567656 4.075848	Isomalt is a glycosyl alditol consisting of alpha-D-glucopyranose and D-mannitol residues joined in sequence by a (1->1) glycosidic bond. It has a role as a sweetening agent. It derives from an alpha-D-glucose and a D-mannitol.
52921807	3.9958222 8.461753 1.2745593 -7.1839457 -1.4999399 -5.8676863 -6.771902 1.8937646 -12.459671 8.447548 14.51765 -8.363548 5.1931314 1.0561583 1.7463417 -4.450563 5.1283865 8.032697 -13.348018 2.3380218 -1.0464649 -1.3099283 1.5478601 -12.039136 -5.7167816 7.5967836 1.8553982 13.220794 -6.057757 -6.8982687 0.27831528 -6.88802 -4.004153 5.617416 15.206212 9.267254 -1.653586 13.120221 -0.4363536 7.8759336 1.6956905 -12.040023 -2.4484112 -1.8090854 -11.020903 3.0311456 -0.9376354 2.6075246 -3.4567003 5.9749603 10.2378645 7.322169 9.043861 8.003239 3.4968843 -7.6354127 -1.9152573 0.7612128 1.0713508 -5.261751 0.11201714 -12.569315 -1.1640227 15.624371 4.762194 1.1424009 1.7521818 -0.25409704 5.662335 -11.685488 4.759144 -3.2473273 -4.334689 2.8696175 -0.967535 3.5500023 -2.7276802 10.030734 4.9758525 2.4698954 -5.0729666 0.6244767 3.205484 13.439084 3.078523 -0.66760176 -1.6622409 -0.2528581 13.249645 -10.782943 3.0654454 5.206258 10.541432 -3.5371525 -2.2730489 -1.6634563 -1.0253159 0.98390776 2.8504894 6.35485 5.4181495 2.0885396 -6.8237486 -0.96635556 -10.555552 7.9269977 -0.3702315 1.8180883 6.0416245 9.635993 -5.6489224 3.4119134 -13.428918 -6.2048965 -1.3015336 2.2893972 -8.440879 9.489338 7.893956 11.685689 16.979612 1.3940694 2.455965 0.9233959 11.133773 -22.636202 10.835878 16.244936 -5.2832136 12.37474 12.648173 -10.48116 -5.170611 2.9665132 9.785056 -5.2621274 5.6320505 0.7466243 14.77642 4.1999936 -4.6063633 0.5241046 3.9097424 5.7344003 11.318149 -19.009554 -5.8201585 12.885875 -10.001528 -1.0781996 -0.30819756 -2.9512813 -12.090037 3.1559787 -4.2276673 2.7778854 1.028718 11.293118 18.041916 -3.4164352 -13.1224985 6.8592944 -2.6402552 -6.5198045 11.931591 2.0331259 3.1546116 13.38983 -4.124972 7.4287133 0.8773997 8.671235 -0.64982116 4.389628 -0.4057429 2.58559 15.214512 3.5379534 -10.175419 -7.476429 0.6526478 3.286922 -5.4125695 0.107570045 9.951819 3.4554634 -5.104911 -1.935121 5.8595934 9.58198 2.601757 13.354813 0.31092447 -2.0368757 2.7419322 6.794879 7.069355 6.1359406 8.14234 3.3925414 -1.8902801 2.1493537 2.87841 0.3644783 4.081967 -8.067723 1.3204343 -5.712008 3.023841 -3.1446576 -5.1744 3.4128828 9.809756 -12.611096 5.3194003 -4.878476 -0.30676717 -8.570741 8.1763 -5.7211537 -5.3011155 12.06381 -8.133033 4.894377 -21.175808 6.360364 -9.9696045 -2.0165136 -6.95358 7.6039715 5.565577 1.8581848 -2.4619708 -6.839479 2.9200711 0.96894866 13.244324 -2.7126102 -9.802216 -6.070227 -3.3986459 -2.630086 2.47617 -2.5281043 -0.33389163 5.7358894 -1.4521122 -0.16568296 -5.598806 15.063809 11.051149 1.3641372 -2.3206074 2.4990804 5.2802596 -6.7965364 11.8438835 -4.1939654 -11.890816 -7.8004913 5.251075 -6.394362 -4.8870645 -5.354829 3.0218945 1.7962471 7.8315825 -6.8202763 10.717335 -3.2802248 -7.5509458 -2.9913373 0.28266972 3.4381554 -3.3619459 16.287777 -2.240673 1.3978571 10.058933 -6.7352133 -9.107673 6.9283476 -3.8155375 1.6155018 9.129274 9.772031 1.9741155 -5.2075233 8.675639 9.581686 6.475298 1.7648959 6.2564006 -0.81031483 5.4276137 -2.3891718 4.487623 0.70644164 2.0317965 2.9941201	(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid is a very long-chain omega-3 fatty acid that is hexacosanoic acid having five double bonds located at positions 11, 14, 17, 20, 23 (the 11Z,14Z,17Z,20Z,23Z-isomer). It is an omega-3 fatty acid and a hexacosapentaenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoate.
9918402	9.369696 14.963716 -7.0886235 -8.924825 1.4487671 -7.4645867 -15.578093 7.420623 -6.6246643 8.716892 8.284955 -18.134388 0.8291878 3.2066936 -5.0096307 -4.8580136 7.341215 6.9406796 -19.324152 4.0097995 -6.9458566 -2.2323718 -6.7195463 -17.30642 -7.8606186 6.930353 -1.3991008 18.877398 -10.948345 -11.106424 2.068446 -2.3324678 0.26628813 13.912566 13.6813965 2.052775 -8.928125 16.530323 -0.9910464 5.4495406 -7.446915 -3.5615456 2.2136934 -4.9497848 -13.89022 -4.579121 -1.6518391 0.648895 -2.6818392 7.7018623 10.689899 -0.91202 6.2193956 6.6528454 3.8240514 -5.9764385 -0.107140824 -4.328296 -5.052079 -5.303848 2.5140572 -13.332118 -0.09265575 18.577515 3.3856673 1.4339881 0.25169325 5.530326 2.9348278 0.6271965 -0.23438428 3.9847693 -12.439301 0.8272333 -1.2764863 -4.8450513 -7.051529 16.562351 11.348635 14.573429 -9.806842 -9.684649 -2.3391569 17.977148 3.766427 -5.3999414 6.551558 4.0685964 26.846094 -14.963718 -1.1810261 5.93072 1.1662285 1.3380246 -6.133023 3.6090605 -0.3534441 -5.947929 4.428329 8.270401 7.264805 -4.0211167 -13.677486 -1.6376892 0.16583443 4.342961 5.017539 -7.444577 -2.5700111 18.718193 -6.3970985 5.885754 -10.397869 -0.89347947 14.821524 -6.4001875 3.0860167 3.0011115 9.45062 15.013915 11.135662 -0.40970922 -16.847118 -2.5668616 9.108147 -23.702415 23.134918 14.161312 4.9080954 14.319905 18.872173 -9.34969 -14.058555 14.016842 17.276009 -1.3923954 8.156971 7.0842457 19.394533 9.522833 -8.538503 -2.1096601 -0.85028887 7.4144955 16.30154 -15.455254 -13.184431 24.746252 -14.325797 5.007543 6.792835 3.6529098 -12.849097 0.4961862 -6.854249 1.8095696 15.395638 16.79774 19.449402 -7.702167 -17.837177 -1.329835 -17.609884 -8.9257345 6.1917963 -7.5736027 21.519775 14.964124 -9.098014 3.7968404 0.18491511 7.5048823 7.099838 0.6448396 -1.0672678 -3.9325235 12.716176 12.81965 -12.602632 -10.146987 3.6209505 0.04722538 -9.094225 -4.9791436 12.921749 0.35233688 -3.7145755 2.5853486 7.3119116 11.897035 15.612264 17.283255 0.03985347 -2.855134 -8.313508 3.4504302 4.320792 5.4859 7.909901 4.175266 -6.760001 -8.996571 4.2610617 10.648872 3.8013644 -2.4410183 4.5697 -0.52788305 3.3693714 8.730005 -4.0382123 3.3552947 8.947844 -8.6361885 7.113869 3.8673506 -5.551665 -5.154679 6.2863283 -0.68252516 4.1453023 -9.275664 -10.087009 3.464116 -27.64707 -2.4078581 -3.8431323 -9.919609 -7.6342573 5.6346374 -1.0674648 4.9552574 -3.7696974 -6.684067 0.1614415 8.760765 17.686129 1.9633609 -0.18921167 -1.664699 1.2844595 -9.954567 -3.854632 1.5311452 -2.6231015 -3.4151149 9.0049305 2.5970633 -3.1007974 6.9332657 14.473455 1.563684 -0.4940023 3.092391 -0.0065241754 7.00692 9.990803 -19.368406 -4.9114285 -11.534382 -0.40086088 -7.6908746 -7.795213 -4.6977043 -0.33279726 -2.7567532 -3.0854752 -3.6156971 10.345488 2.1201773 -9.485005 -3.104968 4.8354588 8.199949 8.485063 4.02163 -3.4673018 -8.872248 0.53712636 -8.037912 -10.791975 -12.337924 -6.267741 -2.4750352 10.983353 -5.4565983 0.2581615 -3.710685 8.510688 0.9949436 8.371822 -1.625477 16.300354 -1.9079329 7.116389 -17.817865 9.827209 -0.6003345 2.4715047 13.130742	Batzelladine B is a carboxylic ester obtained by the formal condensation of (2aR,7R,8aS)-7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl 3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of guanidines, an alkaloid, an organic heterotricyclic compound, a carboxylic ester, a pyrrolopyrimidine and a triazaacenaphthylene.
2950	-1.8742838 4.367859 -3.384134 -2.6396625 -0.02549541 -5.523781 -3.9291108 2.1935458 -1.2916555 0.23833896 5.1539736 -5.439385 1.2705 7.9015245 3.9115834 -1.177815 3.5229163 3.0254407 -8.253543 2.6618173 -2.0540996 -3.640527 1.5124671 -4.2918544 2.2364995 -2.0003839 -0.9697238 6.450877 -1.755157 -3.3490596 -1.6732042 0.010546751 2.5316892 2.4210443 0.33679506 4.0694466 0.76578605 0.78383225 0.7078529 -1.672612 -0.5131451 1.011842 1.0452667 -5.9794292 -0.3402093 -2.4088273 7.0738125 -3.2153032 0.43852398 3.5113595 5.8374443 0.8046087 1.9280086 3.8647213 -3.4732895 1.0152714 -4.937695 -5.098567 -2.736254 -0.44590524 -2.54556 0.49242288 -2.2380629 0.3853039 -2.631052 0.85364974 0.47101188 3.1898599 -3.4712229 5.9756083 2.5462856 0.38759238 -0.14300275 -0.08300395 -1.2724514 -4.3092875 -5.1522813 7.799773 7.600348 8.617635 0.99127835 -3.6784334 0.87776655 0.5005481 -1.4793309 -1.0117277 0.73884654 -4.1863194 7.0070143 -2.970574 -0.7930206 -5.4349113 -1.2350888 1.0237526 0.72227365 2.3475854 0.92922187 0.25926426 -5.2652354 0.39106846 -1.9330482 -5.3566704 -6.5984564 -2.0756922 6.003652 0.19225638 -0.76138043 -3.0555952 0.990151 -1.2997386 -3.1357658 -4.4176397 -2.6471066 -1.2986048 6.2382584 -2.75142 2.4163902 -1.4393479 1.7407106 5.2754316 2.8886228 -0.40113014 -5.9099307 -1.6474124 7.6096334 -4.4147425 4.1215487 3.6776905 -1.4355652 1.4628608 3.716977 0.7237929 -6.881985 -1.057441 8.049905 4.9457417 -1.6279624 -3.7893214 1.4688625 6.9987545 -3.0352416 -1.0738112 -2.527973 3.665251 7.9560843 -4.2193594 -2.7604933 0.14505243 -5.731015 1.1642127 9.193829 -4.537741 -13.170626 3.2965558 -1.8266476 0.46006292 4.597716 0.12049949 -2.9082613 -6.869728 -0.26218998 1.0960069 -2.9662817 -1.5090239 5.5336757 -3.1677666 9.591587 3.286663 -1.9216812 -5.00016 -1.2206591 -0.5888458 5.026009 -2.095099 1.289103 -2.6095064 3.572314 -1.0153916 -3.3549016 3.5982103 5.3779955 -1.8248909 -6.547804 -3.2891312 1.8109828 -1.4251618 -6.505639 4.6907105 -1.4024563 -0.4215421 3.3695834 0.13009076 1.1010823 -1.3855054 -7.282437 -2.0036516 4.300522 -2.2336204 -1.3435546 -0.48394394 1.0040768 -9.735704 1.720585 2.8269918 0.7984304 1.6972768 -0.29951566 -3.5821152 5.6236677 0.70088315 0.16072217 8.638756 1.1217438 1.8065423 3.5306025 0.12605768 -1.0680398 3.5404203 -0.2050044 -3.0818117 1.8137088 -7.4868717 -3.2781422 -1.4784204 -5.82639 -1.077203 6.1933193 -3.1130614 2.1940467 -5.197202 3.8437119 8.004507 3.3920379 -2.2660441 -2.9559643 -0.67693627 -2.7030296 -0.12382144 1.90644 -3.164221 -1.2814837 -6.6747665 -5.7898397 0.078688994 0.4685902 -4.014505 3.3458076 -0.9148998 -2.3623056 0.7892896 2.465522 5.7451277 2.9015665 -0.8276695 -2.2247753 -0.67438257 2.9711854 -4.628301 1.3313694 -5.094439 -0.16976392 -5.4610214 -6.2324543 2.9784684 -4.6213846 -0.38877946 1.2063973 1.5199687 0.54310787 3.694944 2.8470628 -1.1734766 0.46917593 9.19959 8.009724 -1.5256026 4.0765786 3.7864776 1.5273368 -1.8811493 -8.855713 -7.402036 -4.6565843 6.4051576 4.8691845 -4.6115866 2.8967469 -0.42431632 6.4750876 1.2140892 -0.5077385 1.3246155 5.8004947 -1.4365225 2.0310142 -4.1055636 4.160378 -0.75285584 1.7462583 5.5773973	Chrysazin is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 8. It has a role as an apoptosis inducer and a plant metabolite.
139600858	2.5715468 14.852288 5.3736143 -16.559816 8.669031 -20.507616 -11.829539 12.292011 -10.3915415 10.483253 15.113349 -22.494553 -2.9590852 1.1599827 -3.23962 -8.3467865 0.40957403 6.7731943 -34.044586 5.8803945 -22.865362 -14.505909 -1.8585329 -35.571133 -11.025048 18.851109 3.3472395 21.71116 -11.495561 -14.592311 1.6250488 -9.779368 1.3100961 18.663511 18.793674 14.792826 -7.683367 35.462807 -7.728939 15.612617 -13.154543 -20.401308 -1.057753 -5.634997 -25.39941 -4.1807795 -2.0721855 7.5323696 -1.4581597 23.79201 20.726074 11.322896 19.156626 10.1187315 15.053521 -13.338681 3.8778863 -2.7567115 -2.3901284 -8.325636 -1.8163657 -26.455873 5.1439953 28.815321 12.720735 1.9016026 0.72915524 -2.5644484 6.212757 -4.9558125 -3.249072 0.59543145 -11.824298 16.97453 -7.425106 -3.0142713 -7.7616916 17.989277 6.135251 4.5002403 -14.870386 -9.259964 0.8860565 13.917811 8.828557 -5.2420573 14.310833 9.351523 35.386974 -13.145735 1.455004 6.4053535 12.428307 -2.0689075 3.3094146 -2.914639 7.722437 0.16697538 6.7499204 19.287605 16.794228 10.856512 -14.826883 -3.7434459 -14.253798 14.663892 3.352151 7.558251 9.149381 24.069632 -16.51285 12.300267 -16.417858 -6.3152084 10.313284 -10.082 -7.2368383 11.149577 17.169529 25.070772 30.673716 8.56198 -26.826233 -4.436668 12.032636 -41.894157 24.77646 31.108753 -1.0186938 18.095512 28.088984 -14.619653 -18.056068 18.950182 25.982246 -0.7286277 10.001294 1.5608712 34.638016 2.1129267 -19.648628 4.678241 6.501065 17.238173 39.043247 -41.876358 -15.889202 32.61573 -26.521772 6.8869753 15.04059 -3.98267 -19.309498 11.406631 -15.011671 10.2151375 22.396744 29.479643 39.370426 -5.1785583 -26.497532 3.416153 -17.940622 -17.757925 19.56968 2.2200797 31.121204 20.674194 -14.327591 14.711325 10.551812 23.5842 5.3864913 -1.9995568 -2.293627 -6.65102 40.64701 16.791864 -33.53136 -31.037487 5.0112743 5.0027 -16.384462 2.3359263 21.887747 9.618242 -6.7069764 -1.2224097 15.578788 21.625809 16.222868 29.53955 -7.285608 -4.239411 -1.8732996 5.1128287 1.9482403 15.927717 10.828648 5.8488398 -13.521664 -4.7564526 10.602843 13.736108 6.4434767 -17.121586 -3.4209518 -0.5728913 3.021481 6.0664067 -9.201058 -1.4568474 9.210097 -18.570845 0.85888463 6.329625 -20.930721 0.28546727 16.821323 -13.709784 -4.960756 6.243428 -14.80153 9.017785 -44.336094 -0.1025649 -12.888188 1.5043741 -11.702503 18.478456 1.2861574 13.176726 -10.221324 -10.759037 0.41582766 2.137232 27.005705 4.968239 -13.549422 0.80395997 -1.5622449 -9.853296 7.628635 -3.5008178 13.804706 8.2618475 9.507336 -8.2823305 -13.714232 17.068083 14.68436 5.514469 1.6795776 7.714937 -0.32891166 -3.2823608 14.669503 -27.371359 -17.63467 -10.023413 -0.20585606 -13.762582 -2.933212 -9.437217 10.0281725 -5.7891965 4.4842954 -12.5853 21.681152 -6.926015 -9.013492 -8.533217 3.6298494 7.0425363 18.992317 26.978996 -9.005885 -11.248896 18.156889 -6.7466903 -15.143764 -7.426653 -11.374836 -1.2686841 27.872252 4.345554 0.12595993 -5.838629 20.050343 15.211024 21.95412 6.0290437 25.916094 -4.1379905 12.137585 -26.64988 10.287465 2.1627212 14.498409 15.849277	1-O-(4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-alpha-D-galactosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
11671819	6.289667 7.2809863 1.1833943 -5.0038896 -9.056279 -11.076153 -2.9532163 -0.62137175 5.9658055 13.429522 9.130789 -11.335049 -5.426236 17.708714 5.3113737 -1.9392812 18.736141 -7.4272647 -20.007181 9.14143 -10.666036 -17.857674 -13.820683 -5.3945346 -15.825454 3.763113 1.7082145 23.816334 -1.3396357 -9.187361 2.7091486 1.9885392 -0.8886386 11.809603 20.993607 0.61218154 -2.8697574 9.135094 -5.8546705 1.7360396 -10.454046 1.8264587 14.075184 -5.316139 -5.492712 -2.534474 3.2238548 1.8749108 -2.95007 14.840422 9.229443 -6.5949955 10.012873 0.7348564 9.235521 11.934927 -0.7458297 12.144185 -1.5094047 -2.7493417 9.026339 -14.787731 -1.6010301 17.689777 -4.455241 -2.8734376 5.7664113 4.8925257 3.3249114 -7.2636824 -6.4000645 5.939449 -13.092053 0.7723516 5.948038 -6.9340158 -8.216883 18.207703 4.950443 5.716657 -7.327648 -3.390559 -2.8599434 11.085533 6.357816 -7.360045 9.6167965 -3.291984 20.86391 -6.798845 4.576716 -3.1405802 -3.601594 2.8500385 -1.5132201 6.0007586 3.291324 7.1268086 -5.287564 -1.6002753 6.7380967 -11.206945 -12.65073 0.8887713 7.5278406 8.047913 -10.011725 -5.5451536 -1.8762178 13.693347 -13.54951 6.166308 2.0330586 -4.255309 11.416066 -9.191467 -3.9811716 -1.1230233 10.829286 15.333198 7.6161532 6.617232 -9.461613 -3.8465667 9.385101 -22.418238 16.874367 8.741294 -9.270716 14.685384 4.2548957 0.358454 -17.523006 7.954404 19.047068 5.9435186 7.0725284 4.867811 21.286633 12.821269 -15.942046 0.8888221 4.052267 9.463402 11.701294 -15.80555 -13.190197 12.838987 -12.105648 1.8871365 -3.0978274 -3.954136 -15.087926 8.14775 5.066048 0.15837157 10.963726 12.273362 18.403143 -6.6948757 -10.951035 4.917436 -10.69508 -8.54384 -12.48957 -0.23460135 22.304157 6.9631877 -9.188463 -2.2334247 4.6311893 12.538778 1.8667235 0.99349016 -4.785518 -5.3526325 6.026721 15.075988 -6.4088125 0.2227561 -5.479884 5.755137 -11.823282 -0.12385507 8.282301 -0.8535148 -4.4125037 0.2412566 3.3003957 3.7880487 11.355182 10.927157 6.797262 -5.653917 5.9612284 5.7005997 10.280556 -0.8808375 3.9317367 5.0692143 3.66372 1.0610379 11.307483 15.22901 3.7963428 3.6536806 4.6682734 -1.718797 3.3257864 10.0849 2.5914073 -1.252281 -11.254122 -9.831229 1.2131598 4.931633 -0.9654765 -2.336442 6.3538513 2.2712822 5.6868086 -6.146304 -5.864924 5.5301313 -5.6691294 -13.352096 -7.2692027 5.0276628 2.879768 8.920535 0.5114569 1.5102574 5.992564 -4.067526 2.973701 3.3456721 10.363158 -0.12653294 -6.8755445 -14.458983 -7.859233 0.3450002 -4.906174 0.5882789 -2.9750843 1.7981353 -1.1165133 2.5054996 -5.7542353 -5.700297 3.9240766 5.835176 -4.072899 4.360335 2.4890966 11.810257 5.5830083 -10.439628 -1.06858 3.5643578 -12.034048 0.6728071 -4.804644 0.3401606 -3.4073439 -6.183254 7.2135606 -0.5464223 10.468699 -4.0963964 -1.347293 -2.2046707 -3.656964 12.017455 15.558306 4.2595015 -3.9477751 0.020521894 -0.03272926 -6.16478 -14.230177 -4.798015 -3.4414766 0.12031798 6.2807813 -11.982676 -17.031729 -4.0678167 18.066664 8.29327 9.223331 -1.8662488 24.074194 1.3027862 -4.463728 -23.07482 1.3886701 -1.595853 6.4591155 8.529404	Marianoside A is a triterpene glycoside that is lanost-8-ene substituted by hydroxy groups at positions 25 and 28, a methylidene group at position 24 and a beta-D-glucopyranosyloxy group at position 3. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as an EC 3.4.21.1 (chymotrypsin) inhibitor and a plant metabolite. It is a triterpenoid saponin, a tetracyclic triterpenoid, a tertiary alcohol, a beta-D-glucoside and a primary alcohol.
102172	3.1630633 6.1142 -3.1292558 -1.004911 -5.6003513 -10.715292 -4.279998 -1.433388 4.3492117 9.543719 9.8209915 -7.3849597 -3.288501 11.440004 4.681362 0.6576643 10.901642 -3.225724 -14.045382 8.495201 -7.875391 -12.44527 -9.702375 -0.25092846 -7.783305 0.7787497 -1.2017864 14.946616 -2.2871833 -6.0995545 -1.5982256 0.44061464 -0.8332911 7.5818634 9.458992 2.7673266 -3.4736974 7.815111 -5.3674626 0.5319551 -7.6169243 4.6845813 11.931594 -1.5785513 -1.5677619 -1.9864142 3.820694 -3.6703444 -5.4250107 7.188268 6.0823894 -4.068222 6.2345004 0.94091135 3.4106011 9.482025 -3.3071203 7.8122406 -3.1169407 -1.0824265 7.392061 -5.5900426 -4.5386515 9.8346195 -6.1043186 -1.8713905 3.9722896 5.0196276 2.5212867 -2.7958739 -2.5474317 1.0746912 -5.355949 0.12736638 5.9708796 -6.502306 -4.6018996 12.215054 6.5155573 7.5999055 -1.8090965 -5.011022 -1.9125704 8.294884 1.6657894 -7.7110434 2.7275417 -1.2851222 14.580063 -4.889614 4.5016932 -1.722796 -5.0826745 3.5606236 -3.8539877 7.338269 2.9382114 -0.9892917 -4.8644547 -1.4958174 -0.9718921 -9.161624 -11.593922 -0.05602148 6.3565383 3.1206079 -7.897813 -10.3226 -4.868158 9.485643 -12.982369 2.4975097 5.349935 -1.5210049 9.707833 -4.1562266 -1.1814331 -0.26027864 3.4878097 9.530403 3.7372906 3.4692006 -7.9034605 -5.7807584 10.186541 -11.51965 11.521341 4.914277 -4.5067496 11.106922 4.090663 1.7879874 -10.895403 4.475816 10.871963 4.685792 8.522409 2.34778 10.541295 8.834 -7.638772 0.30368593 -0.7202223 3.9102309 4.12436 -6.406046 -8.974578 6.5333147 -3.1546564 -0.54164433 -1.4143859 -3.3247693 -5.3799486 -0.42257822 4.000668 0.92338765 8.279856 3.7935095 7.1927476 -2.8458405 -6.2753024 2.5736992 -10.273228 -1.9075376 -10.231535 -3.3067284 12.051659 1.4735478 -9.3046055 -3.2512872 3.0607 5.335868 3.8037062 0.5725799 -2.7198963 -2.3460207 4.5972114 10.483737 -2.2645454 3.2653384 -4.02929 8.430913 -11.591492 -0.3487507 6.2009153 1.7261226 -3.967409 2.6933951 1.6386309 1.7826397 9.845329 7.882932 8.592964 -4.7420173 2.2649293 0.9066156 11.4006605 0.26999435 -0.2894756 1.165767 0.106361955 -3.3278744 8.025357 8.837239 7.7432847 7.5725546 3.5869966 -0.027774453 2.7127101 8.828158 -1.2147046 -0.85284656 -5.202025 -6.239476 5.117846 1.9879925 -0.1085729 -5.2359967 -0.931684 2.3252633 2.5254812 -4.517871 -5.6677823 2.4326842 -1.1530492 -8.926588 -1.2169509 3.4520795 2.167822 3.9201274 1.2413132 2.3299918 4.586942 -2.196089 0.64111346 3.8758965 5.048974 -0.33293217 -5.304821 -10.028396 -5.010585 -1.1980128 -5.3457675 4.0481863 -6.191549 -3.6631765 2.4242194 3.7725441 -2.4350066 -5.1792436 3.2554498 1.8794656 -2.8246524 2.274163 -2.2151425 5.895242 4.149681 -3.080956 2.8198173 1.9176644 -6.3104587 -0.45417923 -2.6823626 1.2193271 -5.221517 -7.561421 2.3618355 -1.6383369 3.7992208 -2.16326 -0.35384542 -0.704226 -4.0281944 10.576782 11.244804 -0.05829662 -2.9653046 -2.8684187 -0.82618326 -7.5000877 -11.356734 -5.6767836 -1.2842127 3.594673 3.593704 -9.664429 -7.9988203 -0.70244646 11.402018 4.6317687 4.7546954 -5.256803 14.977732 0.5396628 -3.2794209 -10.495305 2.2368348 -2.2768226 5.126307 6.318964	Cortisol 21-sulfate is a steroid sulfate obtained by the formal condensation of hydroxy group at position 21 of cortisol with sulfuric acid. It has a role as a human metabolite. It is a steroid sulfate, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a tertiary alpha-hydroxy ketone and a cortisol ester. It is a conjugate acid of a cortisol 21-sulfate(1-).
46931103	-3.920895 9.28792 1.692209 -2.8630357 0.7044515 -23.725573 -4.7599645 3.1594384 8.57319 4.611541 5.6288037 -12.906233 -7.649297 17.536436 10.280258 -3.3777344 8.980353 -6.0552006 -30.336426 12.7781725 -8.800511 -15.98855 -7.3955364 -9.658176 -5.438448 2.043666 0.0727377 11.34451 -1.6394492 -6.4382463 0.38563758 -2.454395 7.797616 10.167381 14.187619 3.559782 -2.9977348 8.715013 2.992505 -1.7562692 -10.702948 2.6480527 -2.8588362 -5.4693074 0.0022259057 -0.8296609 7.965806 1.5029925 0.65796506 22.600546 11.410625 -2.3428843 10.255594 4.5686584 9.768788 1.7588233 -10.4090605 1.1651188 -6.538154 -2.2820983 -0.009680122 -8.306678 -2.10499 3.4374356 -3.8508017 -0.6680753 4.415705 6.9590006 -2.9952285 -2.6038136 4.183128 2.2038734 -6.1696973 4.0318756 -2.2564554 -9.152526 -18.084873 19.431808 6.9164433 7.857553 -4.080506 -11.006144 -2.9167426 0.8366344 4.0572867 -1.8877071 7.6679006 0.30583906 14.309597 -7.2255087 -1.1845564 -8.033796 -1.6100621 -0.3105269 0.91077983 -3.1702518 7.6688337 3.7218685 -5.385923 -2.2475624 5.875234 -7.4355984 -17.75556 -2.3109658 13.731302 4.5346704 0.46485013 -0.65961075 4.7771516 0.400234 -10.106611 3.7621849 2.6308873 -3.0786388 19.937284 -11.871776 -2.8070524 0.6069663 11.992526 13.392028 12.069467 2.2933152 -15.218807 -6.177932 11.745421 -20.454372 15.029095 12.396851 -13.706746 7.2067013 2.3590243 4.7312183 -15.374396 11.414614 27.037619 10.0363865 3.0885031 -7.5650444 13.937686 17.756285 -8.756614 -2.2734706 1.8205581 8.71084 27.763647 -10.052073 -7.1788197 13.025517 -16.213934 1.6242971 16.964191 -0.63360417 -21.667881 4.6052213 -4.964385 6.8171825 19.843555 8.130933 12.78076 -11.202872 -15.176954 1.8421983 -6.9343166 -4.127354 14.462614 -5.5117636 32.64023 9.083136 -9.663288 -5.1067257 5.09221 10.697569 13.018822 -5.6234736 -0.49572295 -0.2692073 13.408145 8.662026 -4.713933 3.413333 -3.9161093 -0.89410245 -16.687407 -3.7169461 3.0318642 -5.255925 -2.1140282 -3.415804 2.5498092 0.18890454 10.115241 3.057703 0.97788996 6.766853 -7.969043 5.1448183 4.690485 -1.5248373 -1.4390599 -0.575939 2.8317795 -10.09764 5.3598485 12.93822 3.5041485 -1.1837523 -3.0295274 -2.221674 5.5735373 8.753689 -0.3522829 5.447859 -5.593373 -2.880091 -0.5784795 7.4944253 -2.1560426 6.3724413 2.5293407 -9.616235 -0.59979683 -12.001402 -5.4076076 4.4880037 -8.389649 -9.305955 0.67211574 -3.1157038 6.2404227 -3.4048438 5.043459 10.770562 6.6799726 1.1214421 -6.8967137 -1.1176959 6.3510275 1.0382323 -9.1983 -7.1550937 -2.4405234 -10.023998 -7.831184 -0.77090967 9.227502 0.042575292 4.8615875 -5.2769346 -4.6182976 0.16219848 4.2143083 8.841324 -1.214945 5.542542 1.928944 6.1304493 3.5510113 -17.558931 -4.691601 -4.493898 -5.5907645 -9.160949 -2.2185137 5.2767544 -7.182995 -3.4437509 4.1948614 4.1258545 7.583989 4.913951 5.131897 -1.9139869 0.035127044 11.277133 22.069382 10.245131 5.1139817 0.11166989 7.5220957 3.687433 -7.547493 -10.088705 -3.7422214 6.5602884 13.064323 -11.845265 -2.3197374 -4.3212943 16.7017 5.6847243 2.6838133 -2.9319768 20.258434 -3.3145595 6.7317495 -14.462349 1.740793 -5.1956277 8.487895 6.8862586	Vitexin 2''-O-beta-D-glucoside(1-) is conjugate base of vitexin 2''-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a vitexin 2''-O-beta-D-glucoside.
21668362	-3.2748845 5.679927 3.5860581 -0.8360189 -0.017348003 -16.898102 1.3351907 -1.5371387 10.113182 3.9620445 0.17564762 -4.6110144 -7.9655676 6.3428106 4.749143 -2.323612 4.8103995 -7.7726383 -20.423069 10.430105 -4.624791 -12.9017935 -9.372405 -4.2513137 -7.999104 1.2296953 2.1637144 5.995567 1.3112612 -5.5441327 2.6318543 -1.9316534 2.7547455 8.544783 14.551953 0.6713259 -4.771355 8.764386 2.35536 -0.17836957 -8.824982 4.6882205 -1.693836 0.60176027 -2.2807057 -0.9180758 -0.39301604 5.639546 -0.45099968 18.365294 6.4033494 -3.41724 8.582298 1.5449109 12.875945 0.22360481 -3.1829236 8.285489 -3.5000153 -2.6705036 3.736314 -6.485069 1.1837155 5.247707 -5.487421 -0.534389 4.009547 3.4491017 -0.30803502 -6.2045727 0.2483651 4.2358823 -9.317742 3.5262775 -0.03693573 -5.8182373 -15.050646 9.896734 -1.0356503 2.6291485 -8.6235695 -6.500163 -5.1489124 2.7321792 5.187989 -2.6296058 7.4479427 1.501156 7.719202 -2.776918 -1.5487341 0.5402038 0.37925157 3.765422 -1.2779683 -3.4331813 7.6320095 3.2520685 0.45922577 -3.583547 8.344321 -1.0051737 -11.938437 -0.8062646 7.1171064 3.9154181 -1.2742136 -0.0487979 1.2814379 4.9923306 -6.6156816 4.613755 2.4223173 -1.9027807 12.829295 -8.343442 -3.1713357 5.0552826 8.597044 6.451054 7.9612303 3.015405 -9.544674 -2.7856455 6.095037 -16.97121 14.368582 6.6413836 -10.939641 7.753783 0.32152268 4.3472195 -11.618612 14.89394 17.97936 3.7264512 4.540289 -2.2869189 14.667781 12.286439 -7.4714146 -0.18288052 2.359254 3.5516596 19.236647 -7.905504 -6.8921185 14.389723 -11.256978 2.0968077 7.156905 3.5053535 -9.109154 4.277554 0.13474815 4.991805 15.484964 8.836205 17.591312 -4.206291 -16.695248 0.6755396 -7.631883 -1.0564511 5.644138 -2.825608 24.087507 7.509707 -10.391491 0.44074094 7.490556 10.218605 7.4278927 -1.4535091 -2.8745136 -0.05016482 12.237199 12.147075 -2.9839194 -2.3265607 -8.688575 1.9672818 -8.240927 0.43351606 1.4343084 -3.5020688 1.9272705 -6.216881 3.107571 -0.254002 5.799597 4.3182106 2.4350967 5.2569375 0.81348616 6.268738 2.0642147 0.35186538 2.3115847 2.2349448 0.5104097 -1.2008609 4.929367 12.179139 4.209258 -0.9087315 -1.5264018 1.1693089 0.01832057 7.206858 1.4118754 -2.3327165 -6.5089207 -3.793352 -4.459504 7.1313047 -2.4413831 0.96629804 4.5503683 -4.8278913 -1.4462258 -0.6038691 -0.9955882 8.507794 -3.6019478 -7.905634 -8.026951 3.1992266 3.4455419 4.4555526 0.17907041 2.3849852 1.5187683 0.8368343 -1.5332323 1.6305562 8.626677 -0.7712717 -12.247918 -5.443309 -2.6652029 -0.76668894 -0.4899742 -2.613863 6.8084145 2.1246157 1.452028 -5.712696 -2.4177685 -1.9095095 2.97296 2.7981899 -4.887745 4.483848 5.51331 7.235085 0.09271793 -12.290334 -5.185862 2.9233677 -6.2545967 -5.5356054 1.5825387 -0.91933763 1.8029974 -3.5588784 5.7669377 4.9947667 8.651633 -2.1841238 0.96124476 -0.23829615 1.4865663 1.3464055 13.074342 11.449914 -1.2629088 -5.4822707 6.5330396 5.7672377 -0.8893431 -1.7089276 1.4497972 0.9459994 8.719568 -7.845985 -4.4057994 -2.8310218 10.344959 2.6095955 5.15275 -5.36875 15.539072 -2.2508862 3.583206 -13.401181 -2.7643187 -2.9663541 7.345548 4.4598217	Beta-D-Galp-(1->4)-alpha-D-GlcpNAc-OMe is a methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and a disaccharide derivative. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.
66898	2.297595 2.0551832 -0.7519418 -1.415548 0.6641876 -1.4294145 -2.1967351 2.418573 -2.8226209 3.6058772 4.435483 -3.4406414 -1.9440888 1.7314298 0.97976387 -1.709748 2.185691 -0.6784909 -2.9383066 3.635075 -5.441319 -1.2868415 -4.6551456 -2.6056733 -1.8655088 1.6727797 2.0851443 4.943948 -2.447384 -1.673485 0.039126784 0.9239439 -1.0195026 5.042424 4.004913 0.48649338 -0.4166329 3.319136 -1.2136569 -0.40976012 -3.8905606 -0.46681374 5.0292087 2.3703134 -2.7241857 0.7341659 3.129715 -2.0408652 -3.326284 4.0851097 2.312695 1.7414248 1.5953043 0.7095051 -0.4854191 3.0454247 -0.19109868 3.6241086 -2.1148126 -1.8466343 4.0835743 -1.8705342 0.68373513 2.3304281 -1.5520387 0.82799625 0.15392488 1.1031783 1.4970187 -0.897791 0.058141798 0.10629235 -0.06594515 -0.33374465 0.6205182 -3.0282364 -0.961784 6.369355 2.9461544 3.3049786 -2.4879475 -2.9146328 -1.974915 4.353172 2.2307131 -3.2144756 -1.1107754 -0.92783535 7.2033744 -1.8660364 1.2156926 -1.2032461 -2.74497 3.081762 -0.94601923 2.7887197 0.6940021 -2.744726 -1.7294685 2.4719927 -1.7267193 -1.4293588 -5.271025 1.3878022 1.8602607 1.0999545 -4.081774 -1.9894645 -1.0430589 3.7135978 -6.4088306 0.73128515 2.1306412 -0.46612072 3.332186 -2.8174567 0.5217016 1.0908569 0.33441377 7.1985097 1.5805912 1.3168883 -3.5535266 -2.7829494 3.3362753 -3.1966739 5.4131603 -0.14844832 -0.1640808 4.4604197 3.56484 0.38056394 -4.3592286 4.842774 3.6371715 -0.9666084 4.0200543 -0.6758814 3.2252696 3.0329518 -2.0858247 -0.43833843 1.7292801 2.4416962 2.7864738 -1.450086 -4.6080775 6.1168027 -1.4267707 1.2067262 0.6628484 -1.1578848 1.5365738 -0.08288599 -0.325344 -1.2332618 2.8852022 0.3727064 3.6231961 -1.5572476 -2.5506196 -1.1310769 -6.505724 -0.87228 -1.2054014 -3.448069 4.1174703 1.6469542 -2.0432782 -1.5358646 -0.5620296 0.3763814 2.2911696 -0.94955343 -1.4369081 0.8389827 1.2426761 4.3186793 -3.8113835 -1.428578 1.2952825 3.3451843 -2.46645 2.5482895 2.922637 2.130761 2.9315856 -1.1608497 -0.27447408 1.5309569 3.7886066 4.556147 3.7347672 -0.124322355 -1.9174237 0.49963102 2.3300936 0.44574702 0.21710822 0.6462111 0.98053426 -3.390928 3.7095077 4.7099986 1.6926183 3.0197167 0.2966063 1.4757833 -0.43017286 5.5848126 -1.0943971 -0.38745794 -1.1535137 -0.39094794 3.3227334 0.6522856 -0.6712932 -4.7258716 -2.6146307 0.41326347 0.8630618 -0.3784355 -2.9590561 -0.70179284 0.2621187 -3.3277583 -1.7839301 1.1037184 -0.36651605 2.8733351 -4.484605 -0.12266366 0.52511233 1.0673491 0.6565756 2.5023155 1.7843052 1.1583221 -0.920118 -2.1954565 -1.394233 -2.241321 -2.319374 0.5004018 -3.0695946 0.9640013 4.0613203 -0.8107581 -2.8545022 -0.17276902 2.7648072 2.1587465 3.3648758 1.4082426 -3.016011 1.2883359 2.6814234 -3.7246442 -0.84886855 -2.305015 -1.562367 0.027953014 -0.82026005 1.2730749 -1.7119961 -2.810114 0.9570303 0.15981409 4.2530894 3.1700537 -0.78395575 -0.6784481 -0.4120952 2.8865829 5.352576 -2.2241032 -2.7520907 -3.6715903 0.6620494 -3.6020348 -4.1128798 -3.007955 -1.5218579 1.0177526 4.544346 -4.6570435 -0.022272415 -1.7027028 4.953613 1.7267339 3.9289398 -2.377718 3.7592435 0.2680036 -0.5762944 -4.5513306 0.06600878 -0.4551596 1.3662493 3.4028194	N-cyclohexyl-2-aminoethanesulfonic acid is an alkanesulfonic acid that is cyclohexanamine in which one of the amino hydrogens is substituted by a 2-sulfoethyl group. It is used as a buffer (pH range of 8.6-10.0) for studying pH-dependent processes in enzymology. It has a role as a Good's buffer substance. It is an alkanesulfonic acid and a secondary aliphatic amine.
40846588	3.5208323 4.40745 2.0600672 -6.463245 -0.25454402 -4.062827 -3.8265533 4.017991 -6.9787774 5.264588 7.7455573 -6.3902063 2.9273183 -1.6689575 -0.9529124 -4.593766 1.1815526 5.580699 -8.339508 -0.165075 -3.4712427 -2.5823958 0.0751439 -11.111673 -2.928156 6.781891 1.4434751 9.307733 -4.947978 -5.767683 -0.44534013 -5.8710036 -1.5203173 5.1755185 8.863231 5.8118 -2.6940026 11.559415 -1.410334 7.389467 -0.45335126 -9.360332 -0.5031922 -1.5898336 -8.682177 2.0402472 -1.5543932 2.05153 -1.9100326 4.2818985 7.368154 4.1688786 6.8222218 6.279328 3.3074908 -6.3218083 0.6606078 -1.3253063 0.56237197 -3.2155092 -0.3819354 -9.264931 -0.6579775 11.272855 5.04027 0.7968867 0.29733843 -1.4745495 4.357086 -5.756457 2.0666065 -1.9156845 -4.5125003 2.9963365 -2.354928 1.5236063 -1.3747654 5.8659105 2.4014266 1.162842 -5.027769 -1.3723325 1.2149622 7.8083696 1.7080612 -0.28661436 0.5068383 2.1180239 9.377411 -6.417059 2.015966 5.86335 6.400795 -1.9848356 -1.1110765 -1.0295216 0.63359374 0.3120343 3.8735445 5.4552402 4.4669843 2.7546687 -4.9263887 -1.0186388 -8.673255 5.622977 1.0046779 0.38164937 4.4948745 7.528345 -4.480674 4.1556144 -9.262346 -2.8190937 0.01350287 0.57794774 -2.9953482 4.4040437 6.071744 8.855012 12.6469755 1.6178834 -1.5271058 -0.22542025 5.152451 -15.3411455 6.700561 10.948295 -1.0783501 7.3858147 10.448774 -7.81666 -3.771349 2.6901512 6.442789 -2.9674158 4.373264 1.186781 12.185504 1.3519454 -4.830582 1.0760828 1.419799 4.9599047 9.01525 -14.208521 -4.0909514 9.503475 -7.320528 0.35577622 0.56013924 -0.8471507 -8.20005 1.9637012 -3.666756 2.4280972 3.277607 8.493844 13.26739 -1.3971896 -10.611491 4.258687 -3.388032 -6.4747562 7.9706416 0.077826925 2.9344249 9.455958 -4.2782297 6.744957 2.4429965 7.1744523 -1.0833942 2.4083726 -1.1982031 0.44590986 11.322859 3.5924952 -8.681236 -9.334561 1.7671237 2.194375 -3.9161317 1.0154513 6.8796067 3.1689725 -3.2638824 0.051864587 4.440787 8.172327 2.1664767 11.87936 -1.7488277 -0.90795445 -0.3588197 3.3230543 3.154225 5.7337065 5.249705 1.6196268 -4.6558566 0.34155697 3.0286717 2.368617 1.7364751 -6.639624 1.0668669 -1.3906027 1.4976459 -0.3597409 -4.7619524 0.77070296 5.674706 -9.3025255 2.8076718 -3.5584443 -3.9810607 -4.753601 6.9306836 -3.4056807 -3.338601 7.3378954 -5.741765 4.4662204 -16.634663 3.1339834 -5.0909038 -0.9286223 -5.923532 5.6112604 1.6886492 1.5176679 -3.6726425 -4.58926 1.9176136 0.4784218 10.5969095 -1.755514 -4.810921 -1.533868 -1.1802564 -2.283298 2.1803927 -2.2835696 1.7359946 3.5851328 0.9508886 -0.31347328 -4.182508 9.22089 7.343395 -0.3215838 -1.5515031 2.3002293 2.4974618 -3.7108014 7.8883796 -5.33171 -7.2190313 -5.531807 3.2900238 -5.245285 -1.9551104 -3.8887763 3.6579742 1.4934266 2.625703 -5.655775 7.90113 -2.7527058 -5.4602175 -2.804286 2.1796143 3.4754834 -1.1306212 10.734514 -1.5867543 -1.2696524 6.179736 -4.896024 -6.2953744 2.097871 -3.6002352 -1.7331539 7.7460084 5.5904164 1.8188962 -2.9404929 6.1644588 6.362343 7.684151 2.7601156 4.938316 -0.49497303 3.5352395 -4.175916 4.2965074 0.597739 3.1247947 3.5742319	(11Z,14Z)-icosadienoate is a polyunsaturated fatty acid anion that is the conjugate base of (11Z,14Z)-icosadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosadienoate. It is a conjugate base of an (11Z,14Z)-icosadienoic acid.
14180	1.5631626 8.7445 0.53753006 -1.1023283 3.0493696 -11.994048 -1.1278201 4.6656933 2.9946754 4.269032 3.7206538 -5.273767 -3.148899 5.1437173 2.6356347 -5.1054173 2.4292333 -2.3144982 -13.565755 6.608265 -4.1724653 -7.637316 -8.209253 -2.8978636 -4.1742067 2.396111 -1.38388 3.6226482 -0.31850827 -7.2894883 -1.2910347 -1.3408753 3.3993556 3.849747 7.4406643 0.86793447 0.17930114 5.6224704 1.1198285 0.2868711 -7.8459015 4.0244417 -1.3627833 -2.0237894 -4.559884 2.0758524 3.2410817 -0.8572556 -3.4476254 2.708729 7.964027 -3.0248904 4.567912 2.751572 6.9254336 -1.3877016 -4.4377923 -1.5774926 -5.9088035 -1.3593725 4.522193 -3.5593584 1.0493833 2.460857 -3.806197 3.4536858 0.30430704 0.8787091 -1.411639 -1.313197 1.3826734 3.0671268 -7.9834075 1.1833982 -1.1730826 -1.7100525 -9.390684 3.4023387 0.22872274 4.542097 -0.86167026 -6.170621 -3.3252864 0.10894251 -1.7526722 -0.56430775 5.559878 2.2921627 3.4036624 -0.2998048 -2.7969706 -1.9265077 1.0898387 1.2769403 -2.3388453 -1.0342876 5.9026985 -0.87517405 -1.4440343 -1.8800372 4.352991 0.47128302 -7.5398817 -0.35171574 2.2200804 -0.011455964 3.126036 -2.3369257 2.5145998 4.7957773 -2.502944 0.41978455 -1.4277772 -1.0775555 10.202401 -1.913732 2.36768 -0.4231549 4.615023 5.3988895 7.09008 -2.6496294 -9.05545 -0.017928988 3.8024945 -11.183672 9.89891 5.708908 -1.2044684 5.392151 3.7646182 2.654343 -7.719114 7.6842775 12.645369 3.8534646 3.8294997 -3.4150531 8.042947 7.425539 -1.1624234 0.87949526 3.3463874 2.1726606 13.166928 -5.017405 -2.6914117 9.251064 -7.005808 2.0431929 9.082531 0.41225636 -10.498474 -0.5930997 -0.8154669 3.4771042 9.167268 4.3214946 8.832202 -4.8432617 -6.149578 0.4332038 -5.810851 -0.98008144 5.312275 -4.873827 16.38615 3.5336008 -6.818269 -0.999808 4.4485397 3.796303 7.0182123 -0.89953196 0.055103213 -0.8609415 8.512561 3.9468083 -0.04381278 -0.39340317 -1.3785478 0.071902096 -6.7984686 -4.1273932 2.3923614 -2.5418763 -2.1117985 -2.625181 0.5267374 -2.2284927 8.9680605 3.2165875 0.7827532 2.180476 -4.136426 2.4138458 3.7421036 0.0064710677 -1.3296394 -0.15462682 -3.1107605 -6.803963 3.22443 7.719031 4.3572783 1.5229896 1.6184165 -0.2721889 4.570333 6.106854 0.09223202 2.167478 -2.2426302 -0.35715452 -0.09497014 3.4430366 -1.9489819 3.5873544 5.890692 -3.2313268 -0.34686056 -4.658161 -3.8305213 2.7940335 -3.3592892 -5.0928445 -3.7895722 -1.9167004 3.0835953 -1.0617995 1.5598098 4.3982334 0.000104531646 1.5254864 -2.5127828 -0.9260663 4.167282 -2.6136084 -4.2755527 -2.6758614 0.33753225 -3.214357 -4.6132593 -0.33207765 3.6204987 -2.0002546 2.691456 -1.3676424 -0.92531276 -0.56738955 3.108902 4.5121 0.7052322 2.5052605 2.6187618 6.5326967 -0.157188 -7.859866 -2.3790758 -2.473072 -2.8274806 -3.7852504 -1.3301678 -0.59896773 1.7255343 -2.2494183 1.7538706 4.2703733 2.7743092 -0.919872 0.64563584 2.3643827 5.916989 1.6146581 8.16356 5.4490805 2.0584862 -2.2801423 0.3755009 3.2773607 2.2898374 -5.9826946 -3.497573 0.4542443 4.2649984 -6.116523 1.270884 -3.5734668 3.1377642 -0.29529715 4.0319204 -2.0239205 7.1484504 -1.5052077 3.8594167 -6.5123315 -2.344786 1.642566 5.8795495 5.307726	NMN zwitterion is a nicotinamide mononucleotide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a NMN(+). It is a conjugate acid of a NMN(-).
19790004	1.5164117 2.4876227 1.5199534 -6.3244677 3.7416348 -5.322429 -2.728017 7.3192406 -5.147928 4.76251 6.963678 -8.068005 0.5490655 -3.5895047 -0.056485623 -7.1120167 -2.8013341 3.3653238 -8.7921095 0.46438664 -8.12931 -4.854066 -1.3879925 -12.940544 -1.0716441 7.2031054 2.6992254 6.3433967 -7.929446 -5.6178436 -1.4398762 -5.5289316 -1.3172555 7.32518 4.1183705 6.0206738 -4.46817 13.970684 -2.8562744 6.808922 -3.2564764 -8.687217 1.2556518 0.20870525 -10.417098 0.46082592 -0.41143006 1.4727247 -2.7124498 6.8954687 6.1299243 4.293644 6.413888 6.476705 2.652455 -4.9886703 1.0657945 -0.8888426 -0.06422791 -3.911063 -0.06410617 -7.159371 1.3775897 7.9033127 3.6965985 0.2430499 0.10871262 -0.8896978 2.6843233 -1.1628428 0.7191659 -2.713409 -3.626807 4.607305 -2.3977673 -1.894178 -1.7772444 5.2758408 2.9356124 2.9349163 -4.9616365 -4.0311193 -1.9053843 6.636718 2.0569477 -0.6749743 -0.064027935 3.7788036 10.748991 -3.6997316 2.3332784 6.517467 2.326316 1.2503892 0.37045652 -0.3844089 4.2223735 -1.8552488 2.9725852 8.124714 1.6000218 5.456038 -5.629766 1.392287 -6.9099097 4.3518653 0.56308514 -0.50144506 3.742413 8.492452 -8.906653 5.0136223 -6.012923 -2.2895694 2.1507223 -0.15404001 -0.2936359 3.092223 2.130287 11.751815 11.211097 2.6032615 -7.6284595 -2.6932647 3.7322903 -11.565638 7.388152 6.6974936 2.7636092 6.76266 11.168469 -7.0406857 -2.569811 4.944545 4.747019 -3.1163695 5.9907565 0.9869435 12.28488 0.56706846 -6.5411625 0.80682707 1.3377714 4.8682966 11.089268 -11.614372 -5.706578 10.463332 -6.2038865 0.9771162 4.256658 -2.2122035 -2.595261 1.0798855 -4.8398113 2.1629832 6.1547976 7.59783 12.317653 -0.43147618 -8.415722 1.4585663 -7.2275825 -5.080249 7.708681 -0.90691566 4.705727 7.2524137 -6.4287467 5.3107944 4.3978124 7.368787 -0.451879 0.60077375 -1.9910686 -0.16826361 13.024385 6.987187 -11.347453 -12.429941 2.4876065 3.889063 -4.8687596 2.2456095 6.788626 5.787074 -1.5445542 1.2224905 4.247026 7.893357 4.1042523 12.615205 -1.8278986 0.844229 -2.6249373 -0.14779693 2.4567657 6.7150345 3.651955 0.26814717 -7.2256193 -4.940277 5.2455335 6.2598963 0.56765723 -5.525441 0.8818452 1.4242452 0.85704136 3.3579104 -5.1091795 -0.5050825 3.8844948 -7.176428 2.3244002 -1.3363756 -7.0733085 -3.1468904 4.4926615 -2.7785141 -3.377693 5.691866 -6.4367375 4.348048 -13.997321 -0.2287486 -3.0579255 2.2343469 -4.677007 6.0658493 -1.9572697 3.140776 -6.0914583 -3.346884 1.2365478 0.9900676 9.754184 0.54584527 -3.3119385 1.0611861 0.65462846 -2.8469048 2.0172057 -2.0099542 2.15016 3.0837314 5.9882255 -3.4409134 -4.462477 5.8609943 6.2451477 0.47490978 0.46887633 1.3959211 -2.24319 -3.3620243 5.562635 -6.493266 -5.2558393 -5.6432495 2.8554368 -6.5515995 -0.13315582 -2.5095105 4.6290092 -1.6184556 1.1538007 -3.0967388 7.6227603 -1.3968779 -4.0000944 -3.650128 2.923519 5.4942713 3.0863998 6.9139647 -3.2851403 -3.9071338 6.7623715 -4.5391603 -6.0625663 -1.4133041 -3.3808057 -1.2146993 11.352682 1.2731198 3.1096547 0.28691518 7.967064 4.551672 11.717814 0.7172872 6.0841155 0.5015654 2.5525587 -7.438414 4.5043416 0.6761262 6.2442603 5.308897	N-hexadecanoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-hexadecanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyltaurine.
6710643	0.46083155 5.9651246 -3.9522142 -1.9088334 -2.1247625 -6.5636926 -6.696802 0.4323676 -0.12823309 4.2568765 7.0354166 -7.013579 1.1486272 11.607512 6.0487585 -0.20576966 6.473992 1.7096789 -10.839552 4.0321565 -3.1132734 -8.185547 -3.3646493 -1.4395429 -0.1255717 -0.6497179 -2.3049476 8.663641 -0.7437134 -3.3538814 0.032622367 -1.901614 2.596318 4.183737 1.5425516 3.4021254 -0.60376966 3.4298694 -0.22474729 -2.5229714 -2.3013468 1.0407957 4.599822 -7.461785 2.3110213 -3.1652946 5.32618 -4.539369 -1.2084464 4.865174 6.1642838 -1.8015666 3.6398335 3.5390766 -1.7424301 5.0241714 -5.24206 -0.8344662 -2.0114017 -1.2183039 1.9209311 -3.3646526 -4.558985 3.1355186 -0.51274323 -1.4095634 2.9661436 4.7060533 -2.62419 2.5559804 1.2818148 -0.0008787513 -1.9993663 -0.18068825 1.3167212 -3.4943664 -3.6432 10.450817 7.5122676 7.2116637 1.439722 -3.0973432 0.25859386 3.6327736 0.7469893 -3.8590984 1.8883379 -4.150257 11.035579 -4.7987857 0.66095406 -3.7065308 -2.8417096 -1.907744 -1.550385 4.3317485 0.3243106 1.6611174 -6.071881 -0.39289835 -0.603606 -8.771482 -8.460366 -2.3849018 7.479859 1.0640289 -1.3316323 -4.997265 -0.06824263 1.5941207 -5.6979046 -1.6166687 -0.1329781 -0.66986084 8.144995 -1.9682331 -0.23596817 -3.148655 2.727692 5.442034 3.0786777 -0.35190448 -5.6957536 -1.1744573 7.7231717 -7.0525804 4.8265038 5.1257467 -2.8889828 3.2577891 2.1452148 1.5217024 -7.0709643 -3.0736437 10.04967 6.3715444 0.96871424 -1.1715317 3.339112 6.9140778 -2.9630547 -0.7357181 -1.4194897 3.2577431 4.2982597 -4.9863195 -4.4834433 -1.6267294 -4.2523913 -1.0813761 4.6808634 -4.180649 -11.298604 2.5127647 -2.3127184 0.89676785 5.570426 0.6322474 -2.0794492 -4.696725 0.20088187 1.528423 -2.3636355 -2.907827 3.8924387 -2.4256532 9.165707 1.9088534 -3.7132835 -4.966587 -1.4550165 2.8238685 4.68481 -2.7639716 0.9376507 -2.326312 2.0105894 0.4992199 -3.2312331 5.1134915 1.5348246 0.6798389 -10.288645 -4.316739 3.1577394 -0.91052437 -7.72097 5.4467688 -0.5851735 1.3496405 4.808133 0.57740504 1.4358428 -0.8940066 -4.259634 -1.4290755 7.216985 -1.5168788 -0.59078485 -0.4441554 1.7153913 -7.3442125 1.2851384 2.5874667 0.9759778 2.4274712 0.7369403 -3.0182185 4.2335052 2.360842 -0.96593916 7.036164 0.68968385 -3.4391053 4.76517 -0.71861213 -1.4170003 1.661071 -1.4590662 -1.1459273 3.6168096 -8.298565 -2.648915 -1.7152214 -3.3054495 -3.9271352 5.432806 -2.828531 3.307017 -4.184336 3.6814325 7.218409 5.5920534 -3.8136635 -1.0174986 1.658169 -2.1611357 0.3723643 -0.49876115 -6.440717 -2.2084136 -5.680553 -7.244257 2.3421545 -1.6260526 -4.3821716 2.1392066 0.8033645 -3.5243747 -1.9281578 2.8836753 5.083908 1.2928051 2.1111748 -2.5265987 -0.58940876 3.287879 -2.1668756 2.3391619 -4.0401564 -2.437142 -4.673488 -4.8832073 4.4793196 -7.481098 -1.9889281 1.2086438 -0.709378 0.6699606 2.7232506 2.941089 -1.4147565 -2.807295 10.025684 7.824376 -3.012097 3.2129216 6.6265917 0.36790228 -2.8548365 -9.999758 -6.7584653 -3.8013766 7.4549284 5.1844077 -5.1395473 -1.6203475 1.1753403 6.614393 1.7736338 -0.62102544 1.0485933 7.744865 0.5712211 0.43916386 -5.292464 5.2118754 -2.701412 1.1360117 5.82368	Brazilein is a organic heterotetracyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has a role as a histological dye, a biological pigment, an immunosuppressive agent, a plant metabolite, an anti-inflammatory agent, an antibacterial agent, an antineoplastic agent, an antioxidant, an EC 1.14.18.1 (tyrosinase) inhibitor, an EC 3.4.24.24 (gelatinase A) inhibitor and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is an organic heterotetracyclic compound, a tertiary alcohol, a member of phenols, an enol and a member of quinomethanes.
25158704	-1.0713695 5.999026 -1.539476 -6.167726 -0.44365576 -7.762103 -5.181749 5.999301 -3.8158386 2.745943 4.662397 -7.3448243 0.8667881 2.6835103 2.2573535 -4.1349597 2.6742873 0.62532216 -9.986621 5.066098 -6.5057735 -6.0601416 -2.228674 -8.316775 -0.37171772 -0.7983825 1.6196715 6.639079 -4.139013 -6.6511793 -1.1842958 -3.7414072 2.3354297 4.6488175 1.633229 6.278554 2.3393056 4.8039002 0.05533462 4.3008456 -3.333776 2.0063708 1.2181851 -3.7107713 -4.969801 -2.905222 5.586878 -1.9752489 -2.8428042 6.448595 8.697566 1.5475918 3.4979522 4.7477946 0.47239494 -1.3411808 -1.9283696 -4.6732454 -3.1799932 -0.2206633 -0.79652494 -3.601457 1.1127344 4.0235043 -3.1352372 4.8394766 2.3004577 2.149455 0.83850884 3.8051004 0.19542783 3.5425937 -5.3656797 1.1139767 -4.2327375 -1.9637815 -5.9794855 5.714966 3.889385 8.431552 -2.0177495 -4.703629 1.2180241 3.101671 1.3215837 -3.3900049 0.34696814 -0.2078995 8.036477 -1.7468011 -1.9149543 -3.6156578 -0.7599673 3.6349535 -0.56401265 0.8115367 1.6859573 -0.48285303 -6.432542 -0.7559397 -1.3201085 -2.9355805 -6.048207 -4.2897425 2.9734216 -0.29096282 -0.6994984 -4.8534503 0.45318383 1.8443465 -3.2487295 -4.2375693 -6.8432183 -0.51423097 4.0044823 -3.4594421 3.6328135 2.715768 1.4699337 7.377155 2.6560395 -1.7874975 -5.223166 -2.8851144 6.3429184 -6.8906436 8.481126 7.782879 -0.26842833 1.1908634 8.689369 0.77040946 -7.552576 6.112174 7.3984814 1.7020159 -2.7514126 -4.172221 6.4097023 5.1979156 -2.4201345 -1.255977 -1.6456383 5.9222484 10.690262 -9.698689 -0.8706744 2.712603 -6.617914 0.79305243 7.490726 -4.500246 -11.23891 1.8740445 -1.2348379 -0.77848643 6.2511363 1.2821653 3.4648454 -7.5083423 -5.6749225 0.03729988 -3.1168575 -4.67178 5.1685824 -5.013819 12.102326 4.8812213 -5.300096 -3.4614897 -1.4776138 1.1776855 7.1114993 0.35561317 1.2633554 -3.8993783 7.773659 3.675301 -7.5607634 -3.9336421 7.952743 -2.103901 -7.3904 0.43730122 4.3351727 1.8210771 -6.6458745 3.750419 -0.13157791 2.266296 7.973016 0.95690167 0.74085 -2.741051 -5.165936 -2.6081276 4.455997 2.3754203 -0.36377275 -1.6736151 -5.2978716 -7.8077655 1.0560122 6.1675706 -2.434897 -0.38205367 3.3392668 -0.6065242 6.2507153 4.6993804 -0.10719754 4.278274 2.406206 -0.23305362 5.3158793 1.998095 -5.886151 1.4033055 0.9352134 -1.9910214 0.4899433 -3.4160037 -7.9966087 -0.68255347 -9.2350025 1.932511 5.3444204 -0.060717322 -2.5274343 -1.4917617 1.4548935 8.257495 -1.1264622 -3.1721015 -0.7819939 1.2769449 -0.3638998 0.1319476 0.495072 -1.2338321 0.7178128 -2.8824 -3.7875044 -0.24879941 0.76825476 -4.217076 2.494887 0.3440237 -6.1771774 1.5139389 5.61201 5.8008976 1.9923673 -1.0109426 -5.954998 0.04678169 5.969894 -5.039523 1.5791308 -5.4999633 -0.21793118 -5.9582853 -3.7360551 2.7431226 -4.556966 -0.058124356 -1.1202163 1.9284514 2.1738467 2.5819855 1.5312127 -1.9437222 3.025986 9.0166235 9.700815 -3.7885926 1.59689 3.5963087 -0.4885983 -0.6343373 -9.471252 -4.2572565 -2.8823195 6.104217 6.0922356 -2.462752 4.153976 -0.42766383 6.619539 -0.93601936 6.280688 -0.07931688 6.3130503 -3.6596189 0.75720733 -7.248695 2.3632135 -0.36266273 1.4197247 5.9997163	Pestalamide A is a pyranone that is (2S)-2-methyl-4-oxo-4-{[(4-oxo-4H-pyran-3-yl)carbonyl]amino}butanoic acid substituted by a benzyl group at position 6. It has been isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid and a member of 4-pyranones.
46878493	-0.013988346 1.7284765 -1.561257 -1.3558382 -2.39636 -3.020708 -1.1716617 1.7556927 1.9784226 0.02663637 2.3951385 -3.4175022 -1.39269 3.2213743 0.2786429 -0.46802473 2.0368676 -0.5747849 -4.188622 0.052793518 -1.8992035 -3.813567 -0.8380127 -1.0684748 -0.43019247 -0.98125213 0.2025748 2.2284253 -0.55396974 -1.5899615 -0.6090269 -0.5286364 2.1015317 0.9336952 1.206651 2.1679187 -1.278471 0.6906985 0.03245093 0.48911142 0.096825205 -0.6601093 -0.9726 -3.39802 1.1778555 1.152089 1.7079676 -0.82221854 -0.06318876 0.24628294 2.3998842 -0.08400811 0.93785304 3.3765144 -0.28036642 0.040162563 -1.3417104 -2.6394548 -1.3035028 -0.52077913 0.09035137 0.101233125 -1.6216255 -1.631734 -0.99170876 1.2269099 2.6007168 2.7070801 -0.9554027 1.8213853 1.4601346 -1.4686918 -0.50865793 -0.8909237 -1.1048347 -2.587421 -0.9998378 2.6153839 4.280091 2.5755415 -0.5315352 -3.6389866 -0.60205245 0.1833588 1.1556764 -0.36657035 -0.6781508 0.83029497 2.387725 -2.0053434 -1.0332692 -0.8653323 -0.4575932 -1.6100413 -1.0117185 1.3251964 2.37927 -1.0954323 -1.2309352 0.62549424 -0.053205043 -3.176199 -3.2675972 -1.1785156 1.634654 -0.6837042 1.1217191 -0.044277683 0.8289728 -0.4392925 -1.4487541 0.21164185 -0.16819158 0.11365695 2.6359587 -0.7352946 -0.43978274 -1.2627466 2.6476622 2.9489107 2.4217744 -1.1223991 -2.2955217 -1.45254 2.0855842 -1.6061656 2.3098807 1.7689133 -1.0854324 0.5896393 2.1134944 0.07470809 -3.346981 1.1433461 5.437288 2.7771323 1.5750716 -1.9313209 1.7152183 3.7261014 0.0010268949 -1.4728913 -2.8998196 2.8838944 3.1370993 -1.4827114 -1.2019154 1.6764345 -0.30515954 -1.5807556 2.3408148 -0.30794466 -5.961407 -0.21500139 -1.4369049 -0.51557165 3.262102 -0.050960727 -0.52349114 -1.6866658 -1.2378353 0.6966962 -1.2413918 -1.226635 3.9960465 -3.232368 3.2453911 1.5286725 -1.9618782 -1.6113188 0.5623421 1.2498922 2.6853673 -2.129433 -0.55470765 -0.1472544 1.8419055 0.4282626 0.48452193 1.3642298 0.3520803 -1.4237674 -3.374003 -1.6448994 -0.95896876 -1.3443481 -1.6906997 2.9878917 0.68207806 -0.7363949 1.0010525 1.4556054 0.9441847 1.5978658 -2.8726368 -0.72867435 1.6490273 -1.4992428 -1.8197381 -0.5688123 -1.1228168 -3.44777 0.23351559 2.0451846 -0.3037088 0.8704635 1.0792311 -1.5223544 1.8847308 0.63129926 -1.149957 2.6195443 0.69350463 1.0897748 2.1275938 -0.90868217 0.36765707 1.8892407 -0.49140432 -0.28458932 -0.004654046 -2.020998 -2.3697724 0.55556786 -1.5515397 -0.64053893 4.52551 -2.6706066 1.2522182 -3.6355178 0.8333819 2.2509613 1.3893986 0.014667619 -1.4952712 -1.496653 -1.2631196 -0.7951987 1.7522781 -0.44449666 0.32915884 -3.7021732 -3.2232285 0.39269882 1.5866392 -0.9876424 2.6174514 1.7380221 -0.65909123 -0.023773164 0.7357242 0.9288523 1.3536971 0.14656454 -2.4131289 -1.0155859 2.0683804 -2.382836 1.850389 -2.4464312 0.51780003 -3.4287555 -0.19233514 2.3638399 -2.0717967 1.0430247 0.021290213 0.7476922 -0.19271478 0.665341 3.3620324 -0.3272131 1.3189971 4.6889644 3.3175662 1.0345432 2.7939856 0.41734606 0.21984673 -1.4829695 -3.734925 -1.931331 -2.4886315 1.6814646 1.8084342 -2.565309 0.31842852 0.3108852 2.0398288 1.8589027 1.1330235 0.6756915 2.892281 -1.5769119 1.8838768 -2.588842 1.6471057 1.1480079 1.2970701 1.6056529	Squarate is a carbon oxoanion which is the dianion obtained by the deprotonation of the hydroxy group of hydrogensquarate. It is a carbon oxoanion and a member of squarates. It is a conjugate base of a hydrogensquarate.
6971054	2.999346 2.5884123 0.61350596 -1.4353272 -2.5358012 -4.001887 -1.39214 -0.1506634 0.06922214 2.2592587 1.8796012 -0.6704346 -0.5631575 -0.22210333 -0.07080376 0.5931961 2.4289262 -0.11150655 -0.582398 3.0366125 -2.5277014 -1.855948 -2.9461935 -2.835675 -1.9904575 1.3623976 1.0128162 2.1333928 -0.34285918 -0.6154839 -0.6581935 -0.18771115 1.0433903 2.7860873 3.6950743 -0.45889434 -0.6853792 0.9367259 -0.08020258 1.8820822 -3.3278089 0.31394258 2.0862799 1.4623886 1.1150782 0.38213563 0.6987103 -0.82023185 -1.7823066 1.0236509 2.6812913 -2.013313 1.7177168 0.81815356 2.338929 1.7217512 0.076560915 1.4905394 -2.0282733 0.60309666 1.6036508 -0.5108242 -2.0101988 2.4197137 -1.204604 -0.6344675 -0.13527389 1.4045204 -0.1574416 -1.0966463 0.25617412 3.0830064 -2.8187807 -1.3624003 -0.69757915 -2.8495295 -2.9832888 0.7612859 1.1262003 0.4994575 -1.4049644 -2.7179809 -1.0149609 1.9364175 1.1807357 -2.3739567 0.18293783 0.4295591 1.9582094 -0.76115316 0.33167696 0.17803851 -1.8340726 2.1474214 -2.0845232 0.98348916 0.10421741 -1.1208763 -1.1409836 -1.8672242 3.250223 -3.6018248 -3.196506 -0.82882965 2.647043 0.025318854 -2.7021875 -1.8934162 -1.7468499 2.9628913 -1.1675639 0.43532327 1.7291515 0.024359286 3.6292982 -3.806919 0.47432813 0.21219692 2.4849234 1.087267 1.6739256 -0.86240435 -1.7817881 -1.2052479 2.273991 -2.9757504 4.163565 1.0359844 -1.5911269 0.6349915 0.33428574 1.0584493 -3.7715356 2.5870411 3.8929415 1.4685256 3.1747806 0.5161412 3.425593 2.0092978 -0.8722302 -0.8464373 1.0414598 1.9443325 2.0453577 -1.1057607 -1.5625947 3.4869494 -0.65275437 1.4531463 -0.12803407 1.2829473 -1.6491748 -2.0328228 0.56662077 -0.62343675 4.032079 0.7145467 1.4984074 -1.1251141 -4.575691 0.053409204 -2.3185952 -0.16745576 -1.8702877 -2.7994084 4.992596 1.6099708 -2.9123585 -0.4284612 -1.0933093 -0.01394982 1.4822594 0.30717027 -0.08292529 -0.5600741 0.44504547 4.296815 0.5248605 1.2562523 -0.18745656 0.7820109 -2.6503594 0.43362498 0.2384871 -2.4979362 -0.30470413 -0.9135146 0.27935407 0.8397284 3.275827 2.148066 1.4451286 0.2221493 -1.8932116 2.212764 2.7264595 -0.35769916 0.5326272 0.7021854 0.7336583 -0.2689761 1.9622943 3.146703 0.06272319 0.23892142 1.059487 1.179242 -0.4205076 3.10261 0.5730304 0.08035837 -0.7394086 -0.07302575 2.2854884 1.2387086 -1.1024778 -2.6147232 -0.75107414 0.045777068 2.576497 -2.1635106 -0.9042319 0.85865194 -1.5625798 -2.713178 -0.10922494 -0.5342435 -1.1512061 0.2454326 -0.3728339 0.46004444 0.4839172 0.40431982 0.745468 1.2257568 1.3755109 0.018861193 -0.57560265 -0.24471574 0.46175033 -1.9722049 -2.2539065 0.53838927 -0.77770495 -1.4789146 0.8509394 2.0511754 -1.0492448 -1.2532945 2.5114048 1.6252781 -1.0301266 1.0333976 0.65815914 2.1866045 2.4548135 -4.113056 0.70604473 -0.11260895 -2.1340818 -0.5031942 -0.78978366 -0.4237768 -3.1318767 -0.9308715 0.15890253 0.407219 2.957354 0.38943666 -0.41317245 0.9495408 1.661192 2.7571902 2.8614726 -0.5187381 1.1076567 -1.9075457 -2.721926 -0.5906129 -1.5637772 -1.3841131 -0.977641 -1.2711501 0.7125396 -3.5154226 -1.8536125 -0.50889724 2.2617254 -0.046309263 2.5510077 -1.988897 3.6013157 0.042399734 -0.74007684 -3.8045056 0.09688452 -1.4457396 2.708136 1.1552755	Cis-4-hydroxy-L-proline zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group cis-4-hydroxy-L-proline; major species at pH 7.3. It is a tautomer of a cis-4-hydroxy-L-proline.
24778615	6.2552924 10.313009 4.501225 -11.242736 6.201541 -10.097139 -5.2773337 9.729732 -8.152243 7.184886 14.081563 -13.081839 4.048771 -0.52344 -1.5165533 -8.955957 -1.3871195 10.029407 -20.564106 0.6226125 -8.650946 -8.228241 -0.43680614 -19.083271 -8.545648 12.347111 -0.66622955 18.125961 -10.968824 -12.996501 0.43130976 -9.776589 -3.8336494 9.685712 15.1281 11.237363 -6.9333663 26.220303 -2.4792147 11.202645 -5.426998 -13.247087 -3.8012853 -7.3119965 -19.703587 1.9164065 -0.03602293 3.779922 -1.3784175 7.4769793 15.829593 4.1448755 12.486669 7.2878175 11.366301 -13.860821 2.0082648 -3.022046 -2.6512437 -7.856062 -1.6798209 -18.780437 3.5737138 21.664925 8.407027 3.233464 1.1947818 -4.1457543 10.116205 -5.5651307 -0.22649744 -0.1293984 -10.893293 10.900964 -2.6801517 3.279094 -8.22871 11.172462 3.8456087 5.9584475 -10.603184 -2.3428085 -0.27166218 11.296767 2.430459 -0.49994174 8.490256 7.546666 22.603827 -10.387362 1.7660743 9.87971 12.45264 -3.1693916 -2.844617 0.15657744 8.111195 -1.068238 11.52105 11.853033 10.496769 8.120535 -7.5852747 -1.3193114 -19.237907 7.1626196 3.2726302 -3.6688194 7.921506 19.334425 -10.73545 5.902625 -17.943209 -3.0573654 5.479175 5.8478746 -4.834452 6.4026036 10.787997 14.507254 22.786217 3.6626964 -12.002641 -0.29443872 8.414147 -33.73764 18.204275 23.400352 2.2870345 16.15193 19.873997 -12.644062 -9.231234 8.827251 14.296538 -1.5127847 8.835105 5.2640214 25.672943 3.0226033 -11.561885 2.468484 -0.16683824 7.8564196 22.301702 -27.455639 -5.361531 21.890524 -16.497587 2.1836398 6.768956 0.8605623 -17.520203 3.6840603 -9.079913 8.411277 9.42247 20.67755 29.020327 -3.3224123 -18.7779 7.5113907 -12.179727 -13.611413 15.642922 -1.0884869 10.829022 18.528664 -10.658114 14.132222 12.306181 19.06409 -1.2225564 3.726886 -4.203157 -1.6361709 29.06064 9.036369 -18.326221 -21.470913 2.5943043 3.97193 -9.681306 -2.4037187 12.908862 7.711909 -6.3775296 3.137115 7.4375186 13.784767 7.127756 26.115385 -2.7904167 -2.7529752 -0.4868482 1.085807 3.5785763 12.072611 6.7179737 3.7192261 -13.914618 -2.4269598 6.3179016 6.2392755 6.295959 -8.830091 1.6475503 -0.3881716 2.8967392 4.3475995 -9.33443 -2.2038636 7.088908 -15.23733 -1.9408793 -0.0405882 -9.203645 -0.91603446 19.53706 -5.081035 -6.443638 11.648377 -10.876331 7.5750504 -31.123543 1.1825083 -10.438185 0.20711038 -8.380069 10.433383 5.2485595 6.8566194 -9.024363 -11.497929 4.581313 1.8268387 22.256046 -1.8381609 -10.506941 -0.6886886 -1.34397 -2.4741685 6.6992536 -6.749472 6.8459044 4.788807 2.8597448 -2.307882 -4.9693136 13.640285 9.050269 1.5801116 0.020851165 1.3051833 3.3015428 -3.9526496 10.709339 -13.368166 -11.183035 -8.559151 6.184773 -10.352234 -1.322998 -9.992483 14.899348 -0.22962146 1.5226524 -10.465051 13.28672 -6.6432233 -9.573207 -4.628938 6.6212482 3.58595 5.5317283 21.595766 -6.0911465 -10.275085 12.413045 -7.3492436 -6.06187 -2.7084851 -8.382549 -2.7625303 15.190668 7.22034 5.74813 -5.9707994 10.126774 7.6896267 16.67319 6.1719356 11.757911 -3.7142072 10.326765 -13.073709 3.7535152 3.9071662 7.3303995 10.488971	1-myristoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 30:1 in which the acyl groups at positions 1 and 2 are myristoyl and palmitoleoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 30:1 and a tetradecanoate ester. It derives from a palmitoleic acid.
15531	-2.7013404 -1.4159703 -2.022153 -0.55044407 -0.05317062 -2.511882 -2.8199105 1.8134964 0.116802976 0.53858113 0.23700841 -3.2023475 0.32115865 5.1277924 1.8998961 0.45492086 4.4121346 0.27226657 -9.162026 1.390854 -1.6645286 -0.5875048 0.10660878 -3.8214989 0.0784464 -0.42380014 -2.3730292 4.8060493 0.15382877 -1.0602556 0.28409064 -0.69430673 3.0652518 2.3581426 1.9187076 0.13793315 -0.24933963 1.348386 1.7308501 -3.5408075 -0.13063498 -2.445372 -3.4715307 -4.770927 -0.040165395 -1.2623353 4.290848 -1.7050333 0.74358976 2.3925064 3.7570615 -0.65046227 2.4505517 5.121331 -2.397077 0.33579502 -3.306387 -1.9269667 -1.6664531 -2.2608898 -2.3103862 0.23305497 -0.14754747 -0.36065006 0.70410526 0.6233651 1.3429152 -1.5217808 -1.8284477 5.300267 2.2531147 0.5329586 -0.92667854 0.34315422 -3.7211587 -1.0379113 -1.1171231 1.4344136 7.541133 2.7403917 1.1119509 -2.1394267 -1.9757022 2.146297 -1.0002711 -2.3740501 1.1681769 -0.9661279 4.9843597 -0.2915028 -0.01141569 -5.0555377 -1.5064352 -1.8792976 1.024438 1.9111242 0.70271784 -1.1787759 -1.187415 1.9574599 2.3064919 -1.6472169 -3.6771455 -1.6889825 0.68374383 1.6226971 1.0780693 0.097652465 0.69232464 1.1252491 -2.5884256 -0.99816597 -0.8561866 -1.3782924 3.9132257 -0.9738121 0.45292735 -0.017878711 3.3472247 3.6750505 2.2596483 -3.050499 -3.2124372 -1.2149831 3.7549558 -2.9714832 3.2496998 1.7512953 -1.8477345 2.996108 0.95508456 -3.1727836 -5.75606 0.15475571 5.7619224 3.1102624 0.24946615 -3.8289535 2.6787212 3.5652914 -2.746175 -0.63087726 1.433482 2.3146904 4.263886 -2.5397458 -3.0765219 2.6050892 -5.5009785 -0.27739906 2.6122952 -3.0204816 -7.6872907 0.95557225 0.2280468 0.93042725 2.5832205 0.3211009 -2.8169744 -0.03546445 1.1552234 -0.8531577 -1.6237367 -0.04552938 2.621771 -2.814016 4.2116427 1.9156356 0.74030626 -2.956836 -1.0026097 0.8526591 5.819417 -5.986665 3.8670416 -2.809172 1.9685179 -1.3558563 -3.609759 1.2727864 2.2469618 0.0732148 -0.29754817 -2.8104331 3.2744186 -1.3076876 -3.7693684 1.5083004 0.2617775 0.7295465 4.6317453 -1.6765025 -1.0223093 0.21357578 -4.876419 -0.5966073 0.7863242 -1.7577183 0.881075 -1.2968442 2.9706676 -4.165801 4.211907 -0.3782952 0.23538217 -1.7128823 -2.4879596 -1.6208558 1.5060825 0.60353786 -4.131351 6.4961157 0.057527795 1.2151713 4.8491435 0.21185273 -0.8614099 3.1700091 0.9385624 -0.23851362 3.5655785 -4.950793 -1.6375884 -0.21174097 -1.9120275 0.7065848 2.900374 -4.088822 2.7888815 -2.7358248 1.7316169 4.020328 1.2007048 1.7214572 -1.7001303 -0.25183642 -2.1896465 0.7091986 0.8981553 -0.039809756 2.977434 -6.140204 -1.0574481 1.2764275 0.9655295 -0.23238668 2.7472115 -0.31563562 -2.2355578 2.8267074 0.39704585 3.2908256 6.2755437 1.4233634 -2.3372831 0.27084288 1.5963253 -6.677972 3.2830002 -2.8569977 -1.4810727 -0.8514418 -1.9074396 -0.84052247 -4.5628557 -0.5539352 0.51333576 2.074531 1.6136905 0.61685723 3.6458232 -2.969326 0.9979297 10.532411 7.8996544 -2.7535493 2.4748821 5.2867823 -1.6048282 -2.0524948 -6.2481294 -6.3143024 -8.084585 0.4558998 2.5816088 -3.3053634 0.5268928 -2.9184809 2.2467816 0.22698331 1.2847018 1.7484629 5.692533 -3.357503 1.870178 -3.7297487 1.5113345 2.0823019 3.9408717 1.0806941	3,5-dibromo-4-hydroxybenzonitrile is a dibromobenzene that is 2,6-dibromophenol substituted by a cyano group at position 4. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of phenols, a dibromobenzene and a hydroxynitrile. It derives from a 2,6-dibromophenol. It is a conjugate acid of a 3,5-dibromo-4-oxidobenzonitrile(1-).
916	-1.3057493 3.200494 0.72505516 -4.423474 5.3808126 -2.5601938 -1.9106724 4.828276 -3.1241841 4.3120575 3.4691985 -4.0371733 1.1772709 -3.9274697 -0.25197276 -3.4955509 -0.3836615 -0.52794564 -7.1617475 1.614293 -5.14011 -5.108034 -4.687441 -9.837373 -1.0713668 6.401978 4.0673704 4.764859 -3.4295523 -5.412757 -0.22741564 -3.4711401 -0.2211268 4.950831 2.0607684 4.5125904 -2.3186803 9.228118 -1.2743329 6.0145125 -2.9977078 -4.53585 -1.0629492 -0.40857774 -6.8885055 -0.0025664903 -0.25153187 1.6970752 -1.7017633 6.0565157 2.4540718 2.244733 2.803606 3.7772737 3.3939333 -4.421243 4.629831 1.4639779 0.54395163 -4.002913 0.23155148 -1.499419 5.2676926 3.6530323 1.0757258 -0.97059953 2.157853 0.70172346 -0.81143534 0.35289025 0.87961525 0.83598584 -4.467125 2.8883798 -0.727309 -0.6969497 -1.9488106 1.5945127 2.7585573 2.0894005 -6.6072817 -3.678778 -3.2244155 4.6554565 2.1672537 -1.2309463 0.18480769 1.5513843 8.107634 -2.817232 -0.8149681 3.8525832 1.7829334 3.3371682 -0.42569864 -1.2219971 1.0714093 -1.8670843 1.7154028 5.2847786 2.5465314 3.6655145 -3.1505847 0.07104569 -2.5034578 1.1740316 0.43224633 0.37102017 2.5517945 7.506659 -5.65541 0.49881506 -5.66226 -0.75248545 3.761182 -2.8248222 -0.31319627 1.7477988 -0.4376001 7.7007413 5.219107 1.6219137 -4.8815203 -0.28770268 1.2882372 -7.6483946 5.0459514 3.8919773 0.40683532 7.197065 7.621686 -3.0127385 -2.8642 4.9156003 4.247245 -2.3196712 -0.92111105 0.54701567 11.05342 3.16456 -2.1935391 -1.2696037 1.4608016 5.802122 5.7483926 -9.94255 -3.858965 8.40068 -8.036862 1.6245842 3.111962 0.70989305 -0.6271119 3.94365 -3.7338986 0.45374194 7.893863 5.2526684 8.274895 -2.7375927 -6.494527 -1.1648579 -5.451786 -5.248478 7.236657 -1.8953104 4.022773 5.077796 -5.018343 2.132381 0.092759445 3.2999606 0.27550972 -0.5342379 0.09376635 -2.2018511 9.162086 6.262581 -10.464058 -9.9683 3.603003 -1.0446589 -2.7572267 1.2947025 5.7426176 4.698148 0.48337728 -0.8170834 2.9754274 3.6107028 3.8691986 6.6469417 -1.950075 0.20558126 -2.8205585 1.9779973 1.0669307 3.801289 3.3757157 -1.0128669 -4.5140634 -4.227386 3.0928257 5.165627 -1.2498505 -3.7741733 0.88364947 2.0661068 0.028272906 1.8017856 -1.8913442 0.98355985 2.7100961 -5.6065316 1.5865066 1.7539924 -5.462144 -1.4346876 2.5061269 0.16106547 0.50798386 5.3650956 -3.8583066 4.145367 -8.056749 0.18656126 -3.0233536 2.6469278 -1.695428 3.1645865 -3.9134972 0.9623827 -5.7813106 -3.796787 1.6036221 2.448393 5.231133 0.73415256 0.08467534 1.1239152 2.1536474 1.7191463 2.2272215 -0.784662 3.2546964 -0.25023308 3.320017 -2.781678 -1.8703271 4.2468286 7.171398 0.3714462 1.1492988 1.6830006 -3.2625866 -3.009214 4.461638 -5.9487514 -1.5299195 -3.2089305 2.6914837 -5.6081696 -1.8946273 -2.578946 3.20908 0.17044978 4.3426113 1.4413673 6.763761 -3.070658 -2.8115273 0.7631587 4.018941 2.1671176 3.891223 1.6122895 -2.7000132 -2.964251 2.7785149 -0.04160952 -3.3742259 -1.9437175 -1.7246152 -1.5360439 8.139459 -0.38567176 1.2979583 2.0561352 4.1099033 -0.59423894 8.156303 -0.71914625 3.187497 0.84224635 1.623508 -6.9264727 2.8791938 1.0323081 3.7079375 3.206632	N(1)-acetylspermine is an acetylspermine carrying an acetyl group at position N(1). It has a role as a human metabolite. It is a member of acetamides and an acetylspermine. It is a conjugate base of a N(1)-acetylsperminium(3+).
24772043	-1.012099 4.638338 -2.5187125 -7.2845516 2.0425217 -5.852731 -3.9666893 8.015971 -8.581046 6.160326 8.578126 -5.6551666 5.11448 1.9037385 4.5759225 -4.7944508 6.825454 0.8287476 -11.738444 5.4660335 -7.900361 -4.888659 -0.774449 -13.526273 0.38967633 0.48859873 3.763986 10.062601 -5.372373 -10.785412 0.4877106 -1.5068259 1.5907053 10.489698 2.3060968 8.176358 3.378423 8.742234 -0.11771579 4.2222195 -3.5124066 1.6726006 1.9438945 -6.174498 -5.248188 -2.3046389 8.837901 -4.7546725 -4.03895 7.1648955 10.704888 0.3620592 7.539477 4.08283 1.9288621 -0.9638123 0.4530262 -4.388588 -4.006276 -1.4816017 1.5081382 -1.2580807 3.5833848 6.830827 -3.2385094 4.1277823 1.4694797 -1.3886855 -0.7223065 1.9196928 -1.2052121 3.8623047 -8.959174 6.115877 -4.598118 0.7318773 -6.3595166 1.156734 8.780055 7.7201867 -2.4341326 -3.1069 -0.70566446 4.6365824 1.8708034 -3.1280754 2.780506 0.56641877 8.788726 -1.8865776 -2.0302372 -2.4872262 -1.2688082 6.9032917 2.0730188 1.625086 3.564497 -0.79113793 -3.4263 2.7329316 -1.6293813 -1.2608782 -3.1464095 -1.2026589 0.004910484 1.6619782 -2.3341496 -5.76118 1.4109933 9.540791 -10.585817 -5.0621276 -11.06902 -5.159195 1.4951612 -3.026321 4.726327 6.2693124 -2.4203482 9.706166 3.251589 -3.3634696 -2.042467 -2.1179874 9.466659 -11.10766 11.073201 9.762496 1.1889067 8.5398 11.808712 -2.599357 -11.805622 7.4942856 4.419742 0.24865486 -5.071588 -4.192338 7.2656507 4.2610874 -5.929527 -2.0852072 2.1033988 4.284469 11.847656 -12.747093 -3.1237326 5.8393307 -11.172156 3.2717955 8.761122 -8.095124 -11.72075 6.1307125 -2.6240046 -4.633773 1.9183669 1.0016681 6.922298 -9.211986 -4.638812 -1.7552348 -9.939722 -3.769926 5.6828084 -2.9953358 13.213083 11.434042 -7.2260513 -2.9650276 1.871296 1.690919 5.167382 2.0116694 4.6516824 -7.4315643 10.682787 5.345062 -13.652489 -2.782903 12.609351 -2.5669534 -4.987863 3.9192197 5.3312917 1.3965192 -9.203255 4.6036344 -3.420374 2.419313 10.950024 -0.8895881 -0.9122273 -3.1259735 -2.013516 -2.2604065 3.1181045 0.909908 2.045378 0.89157104 -0.94551384 -11.96424 2.9825964 2.4566307 -2.4428535 -0.14917 1.9669534 0.041745998 6.137278 3.6990883 -1.5044614 9.60135 5.171241 1.09811 7.895066 4.8905888 -8.317398 5.230346 1.98948 -0.6425283 3.5425615 -5.261792 -11.201366 -1.4197491 -11.792406 2.4965343 6.6266932 -0.17431329 0.30978727 -0.3018434 1.3950664 11.145661 -3.6455026 -5.463403 -1.9663538 4.471847 -1.9251864 -0.3331092 1.0695713 -1.5397915 3.799056 -0.89886886 0.45782608 -3.4110239 -2.90445 -0.7216585 6.2031555 -0.9574948 -7.84157 6.410079 5.6937504 8.939923 8.111183 1.523398 -8.383966 -0.73763543 7.253354 -5.7130647 1.3381581 -6.742632 -0.061686844 -1.947679 -5.6495605 0.14900076 -5.189985 0.34913224 1.3646698 2.9004633 6.3142853 3.4506757 0.42915156 -3.1713164 4.780842 10.032863 11.21349 -8.857494 -1.5413359 7.5589323 2.9395375 -0.6188058 -14.153378 -7.4355025 -7.265484 6.6717978 5.799945 -1.0430502 5.3261275 -2.758307 7.5174317 0.71200097 8.491904 -0.32143402 10.499745 -3.9920695 0.58388865 -11.190048 4.318333 6.181715 4.6492376 3.8886092	Tenovin-6 is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(dimethylamino)pentanoic acid with the aromatic amino group of N-[(4-aminophenyl)carbamothioyl]-4-tert-butylbenzamide. It has a role as an antineoplastic agent, a Sir2 inhibitor and a p53 activator. It is a monocarboxylic acid amide, a member of thioureas and a tertiary amino compound.
40428584	-1.4110671 4.078541 -2.8337102 -5.100273 1.4936786 -4.9871764 -6.5463004 7.200196 -5.1018896 4.6877913 5.0972366 -7.3982663 0.86483127 6.3574123 1.8723246 -2.7406476 3.9880254 1.2406273 -12.01325 4.041536 -7.9361734 -1.7022359 -1.9004916 -12.093384 -0.65896064 1.2710167 -1.3455919 9.869936 -3.257405 -4.982649 -0.5191838 -3.0276754 1.9507741 5.8639426 2.78993 4.3690324 2.5129423 9.975537 -2.8684552 -0.24526845 -4.602007 -2.9776816 0.6262404 -5.983588 -5.0638 -3.7328794 5.788861 -3.1086428 -1.4658111 5.9452477 8.888027 -0.32378063 6.8916154 5.072125 -0.50563776 -3.1545892 -4.0759296 -5.478583 -3.7110443 -0.9228022 -1.4591213 -0.8179724 -1.7142433 5.833657 2.178983 2.5597587 -0.06344669 -4.374898 2.280113 3.8453536 0.90851736 1.2285819 -2.6484005 4.300014 -4.18699 -0.5237703 -4.425065 6.587891 10.075142 7.410994 0.48538303 -4.141147 1.3936884 1.516011 -1.0368364 -3.4633691 1.7695357 0.24529067 11.263849 -2.487059 -3.1455095 -2.8842459 2.2946672 -0.7607048 0.72093767 0.020833194 1.8124112 -3.744407 -2.5593894 3.6409285 1.8177305 -1.4625376 -6.769352 -2.9283028 -1.6868109 5.0349298 1.9891771 -3.9638488 1.8230281 6.2899876 -4.0563517 -1.8532498 -7.7686806 -2.1302476 4.9110928 -3.1315782 2.5749288 2.2197526 2.8306105 8.306508 5.738748 -1.752054 -7.4977446 -1.2663038 6.6931343 -10.906284 7.522601 6.6886663 -0.32463634 3.6693308 9.930213 -6.8498964 -10.851033 4.1741095 8.216023 3.6527638 0.5038574 -3.7615595 6.4150233 3.971909 -5.8247824 0.39017072 0.83286476 4.5719647 10.957906 -10.472925 -2.9299898 7.39584 -10.416255 3.743474 7.2530007 -5.015389 -12.8017645 2.8588343 -1.9924351 0.24498416 6.0948353 4.552688 5.7433057 -5.760605 -2.917399 -0.78352106 -5.160423 -3.5534322 7.205931 -3.1427953 8.7626 6.8370023 -4.780627 0.90693223 1.8703569 0.9289857 6.326212 -3.3279347 4.74021 -5.163287 8.311979 -0.52830404 -8.123203 -2.631541 7.7789335 1.255019 -3.9732323 -3.1847591 7.1596804 -0.10455477 -9.851379 3.1667702 1.4668088 3.567942 9.144225 1.5937536 -3.3895638 0.0267643 -5.732903 -1.3591106 3.3431115 1.4878997 1.6090517 2.0762854 -2.6604242 -8.394745 4.4376507 3.18163 0.15294197 -3.1171985 -2.0075073 -2.5539274 3.9920945 2.7297037 -6.5885715 7.689641 5.2680373 -2.8349612 7.508676 1.0694345 -4.3858404 2.630593 1.6592443 -2.7013612 4.126531 -4.4575853 -9.157019 0.09056927 -14.610625 1.5668004 2.8561492 -2.906825 1.2729104 -0.78391945 3.1593075 8.814408 1.5141388 -4.3095875 -1.5294393 1.0130572 2.8234546 0.9725882 -0.4236617 0.6215013 3.425641 -5.6348815 0.063296445 0.090893716 -1.1194274 -1.4943637 5.5638795 1.5866205 -6.2369037 5.655484 4.8083916 6.491977 7.879052 0.72298044 -4.943532 -0.9609159 5.775807 -10.237718 0.6650631 -8.008939 -0.4455335 -1.8932879 -5.483398 -2.5162735 -6.138427 -1.0509158 -1.0290366 -1.3931525 4.420304 2.3511088 0.6065598 -4.9798193 3.0935144 9.91741 11.600976 -3.5394998 1.2004392 4.624782 0.9385483 -4.16077 -11.094945 -9.105948 -9.872977 3.2887325 4.8214207 -3.381225 2.9145772 -3.5113401 6.602789 1.5245613 3.4846177 2.3761666 10.510351 -3.7143307 4.77578 -6.950501 4.389967 3.4948792 3.742107 6.818258	Ro 48-8071(1+) is an organic cation obtained by protonation of the tertiary amino group of Ro 48-8071. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a Ro 48-8071.
45479458	-2.4464266 3.3464384 -2.6967485 -2.6606967 -0.9244804 -5.5764394 -3.4740324 3.2380078 -2.6966362 2.027698 4.033437 -5.9037805 2.8323417 5.829022 2.9848716 -2.340634 1.8731649 0.68899155 -10.934546 2.3137262 -3.4062867 -4.188167 -1.8961978 -6.5745955 -0.7932965 -1.1166897 0.39164603 6.8058553 -3.1958094 -3.3392768 -1.2367113 -1.5942898 3.9033332 1.0418726 2.6148252 4.0155997 1.1581047 2.9577892 0.72161585 1.6849272 0.5859039 0.35057634 -0.057719022 -4.5141816 -4.3104014 -0.7174142 3.4461718 0.09307514 -1.1618359 4.2302184 4.7440195 -0.45087224 2.869392 4.777097 1.276415 -2.2123122 -2.309386 -4.2250376 -3.6023593 -3.195631 -1.7111075 -1.5585871 2.1722317 4.231348 -4.6080694 4.0003057 0.08093282 0.2822427 0.37094826 2.4429283 1.4386109 4.0182657 -4.724205 -0.6429028 -1.8286402 0.5020672 -4.447368 3.1419032 4.020997 4.929861 -1.8100595 -1.1621963 -0.25410235 2.3690653 0.077655435 -0.9660253 2.1434562 -1.267533 4.160863 -0.32361677 -1.3410598 -1.353886 1.1117895 1.0269983 0.018836334 1.3049856 0.84318364 -0.0650732 -5.221055 -1.4953947 0.15821955 -1.3100735 -5.9844203 -3.7829206 1.9574221 -0.5357386 2.1640937 -2.3455882 1.2699616 0.6519549 -0.21890254 -4.387576 -5.944359 -1.9050578 2.6372755 -4.328163 4.3915515 2.9017916 3.148354 7.674411 1.6508778 -0.032757998 -1.8849432 1.1865351 4.221774 -5.9191628 5.1271763 6.0526323 0.10222824 2.8950186 7.916396 0.7061701 -8.044561 3.7319267 8.297826 1.1933136 -2.5707684 -2.6526217 8.102199 6.7204356 -3.8217165 -0.495502 -0.3838214 6.1357636 8.704813 -10.016453 -1.5649167 1.3292699 -8.064082 2.761983 3.5698917 -1.8333501 -12.549262 2.5761535 0.34286997 0.104799256 6.354614 3.1604142 4.304689 -6.2204013 -4.7904606 1.4850522 -2.105647 -6.4433246 3.592482 -4.980048 6.4672174 4.6951203 -2.6818316 -1.3356335 -1.5282984 3.6231537 4.0883584 -0.7237118 0.3749535 -2.7233167 7.3302298 3.8916655 -4.84478 -4.7995257 7.0911875 -2.4244702 -5.5985155 -1.9597123 6.7969627 0.32500452 -6.107296 1.4233541 0.19061182 0.4029391 6.7925653 3.118152 1.7210137 -3.1762834 -3.284753 0.9885052 3.0491476 -0.37922037 -0.7298926 -1.5400987 0.030825041 -6.921764 2.6134832 0.91190046 -0.5027841 0.8438625 2.6698666 -2.8550134 5.716143 2.326577 -1.7653148 6.0681086 1.0711237 -1.2156622 5.3833714 1.3577679 -2.238643 1.9863144 2.0852747 -2.351497 0.19145504 -0.806388 -5.0255203 0.8724381 -8.936617 1.8742051 0.46728233 -1.2624166 0.37863562 -0.3778253 0.7162094 5.96026 -0.9277554 -3.1837466 -0.21364361 -0.08661224 0.14972176 -1.4701166 -0.20508412 -1.9068055 1.4375255 -2.4187317 -1.7893522 -1.2887585 -0.23756528 -1.8193583 1.2289174 0.0720581 -3.421677 3.9883492 2.489616 4.1064196 0.7783631 0.8079645 -4.327168 -0.9778209 4.3483634 -6.7583585 1.6005251 -3.5775557 -1.7509367 -5.689019 -4.7344418 1.8403496 -4.1675944 1.4810646 2.7503998 2.732893 2.1239696 0.64828956 -0.15020525 -1.2386125 1.4789106 8.407867 6.984486 -2.133577 2.1717215 3.515827 -0.29420304 -2.2595367 -7.1123085 -2.6863828 -5.4807296 3.9254062 4.5148077 -4.6156654 2.9597235 1.1418202 6.2506433 0.111324556 5.9252763 1.0022048 5.4788623 -2.4421647 -0.20460066 -3.0989964 1.0523151 1.533706 2.254876 3.13832	7-(3-methylbut-2-enyl)-L-tryptophan is an L-tryptophan derivative that is the 7-(3,3-dimethylallyl) derivative of L-tryptophan. It is a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 7-(3-methylbut-2-enyl)-L-tryptophan zwitterion.
161816	5.8589954 5.3891954 -2.414247 -4.512589 -5.5869517 -9.31711 -6.112624 -1.3746235 0.27698898 9.391598 5.8364215 -10.753946 -1.6154976 11.815958 2.010238 0.59271085 7.5794277 -4.6933722 -10.404831 7.3121495 -11.237397 -9.50683 -9.042435 -3.984961 -10.764088 4.068298 1.8971424 17.46361 -1.528934 -7.241686 2.2754242 0.8874651 -3.9383166 7.8441634 14.108218 1.1454653 -3.3519676 5.157465 -7.4771905 2.617017 -5.818633 -0.2563036 9.636516 -1.5899434 -3.0539842 -4.598695 3.6308944 -0.81849176 -1.4856024 9.212633 7.0633583 -3.081849 6.540218 -1.2216786 4.192825 5.269456 2.425222 6.4683294 -2.0266986 -1.4827251 5.169325 -11.70305 -1.5327747 13.113415 -3.576759 -1.3322871 3.9429607 6.404242 1.3818418 -5.354777 -5.77316 4.884444 -8.613228 -1.5109816 3.6653054 -6.8385234 -4.420475 11.091475 4.334685 6.202577 -3.8739283 0.27383178 -1.918457 10.318541 4.1504726 -9.173265 7.418634 -4.068523 16.58682 -5.51967 4.214134 -2.1978347 -3.274074 1.4156392 -2.7861092 7.680778 -2.1679108 4.041881 -5.134332 -0.7256766 1.8801275 -8.225767 -10.067997 1.2707455 5.56788 3.725245 -8.801775 -5.4741516 -7.342082 8.648053 -9.681731 0.6672228 2.2922745 -0.7402977 6.954169 -7.005975 -0.15696238 2.701695 7.5145054 10.03896 6.1978607 4.1842585 -5.077715 -1.5140711 7.804529 -13.229415 12.588148 8.23264 -6.217235 7.3947797 9.006539 1.4957746 -11.233577 2.764455 9.473951 1.7794406 5.191812 4.7752585 11.824847 6.3319883 -9.59635 1.2124032 0.2670312 5.4990764 2.8032393 -8.537148 -6.4164257 5.1786203 -5.5950737 1.1566843 -3.7242005 -4.391796 -9.819256 4.6858516 5.361728 -4.0505333 7.08222 5.775981 8.330176 -3.572118 -8.214351 2.5583382 -7.0845885 -6.8200536 -11.047577 -2.35202 10.232752 2.8548934 -6.427954 -2.3654203 -1.7574092 8.057362 0.90727365 3.8362513 -4.3980036 -4.9258056 2.3163536 12.588582 -6.2813225 -3.0675402 -1.5029193 7.5638084 -7.861263 -0.09296313 7.216563 0.4145518 -1.8747804 0.71902317 4.6920695 7.343767 7.745322 9.44269 4.441787 -7.1040325 3.4640439 1.2963284 7.566713 1.7366121 3.5452156 4.4377294 4.909759 0.3050362 7.8078156 8.619717 4.9333797 5.052042 3.7091594 -1.0487969 3.1243424 5.9524646 0.5525402 -3.209641 -6.0196767 -5.849919 -0.2914576 4.7761602 0.6201819 -3.443919 -0.009700507 -1.636089 3.1485975 -7.5996804 -4.7945557 1.7759974 -3.3173437 -7.7239842 -6.44371 2.0976937 -2.34176 8.459392 1.1500304 0.50172925 4.1867094 -2.3302288 5.020812 2.3377304 6.164304 0.6730064 -1.1919848 -8.563137 -8.552596 -0.7132407 -1.952096 1.8903791 -3.4600625 1.3111374 -2.0092335 3.5475857 -4.139883 -6.2756233 4.2236867 2.0797033 -3.1258917 4.989619 0.2905609 6.7486005 6.0598207 -3.8177757 -0.20834331 5.340511 -6.257399 2.511262 -5.138941 0.65844786 -3.8230386 -2.045186 2.9908485 -2.5318375 6.58889 -1.1999643 -1.5146927 -4.825741 -5.568026 5.7463036 10.33805 -1.1958042 -0.4564556 -1.3061137 0.23769966 -7.4699745 -10.207549 -2.1158202 1.0634376 3.1241455 4.458916 -7.454332 -12.370247 -2.1277897 10.9557905 4.8566933 3.8496282 -0.10506129 14.422305 -3.8780994 -5.618877 -15.056698 0.3998901 -3.2641733 1.2915576 5.574059	Stigmast-5-ene-3beta,7alpha-diol is a 3beta-hydroxy steroid that is sitosterol substituted by an additional alpha-hydroxy group at position 7. It has been isolated from the roots of Breynia fruticosa. It has a role as a metabolite and a plant metabolite. It is a 7alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a sitosterol. It derives from a hydride of a stigmastane.
5789	1.5390583 5.261244 -1.9110943 -0.41853255 -0.45087323 -6.026351 -1.2027037 4.058881 6.135984 0.9664023 2.2633703 -5.30569 -1.2655343 9.847244 0.5922556 -0.8492243 4.2774596 -0.97650373 -12.748141 5.70657 -2.7958145 -6.2145505 -5.0650597 -2.6948228 -3.266899 -0.9562092 -0.061722547 5.4491434 -0.7234405 -5.090947 0.5525776 -0.31066126 2.905774 4.3673916 6.5762243 2.2114065 0.21686533 3.8883452 -1.9038994 -1.5686057 -1.5492263 2.1922827 2.0384684 -2.0493505 -2.7939796 0.6494397 1.4088382 1.92396 1.7178482 3.5880048 4.001725 -3.2397301 2.6174014 2.941029 2.3269572 -2.6015415 -1.6203843 -2.1952577 -3.094892 -0.7889297 0.16872583 -0.08772194 1.3659761 2.9114604 -3.6100805 -0.28344527 0.024795413 4.547397 0.70400715 -2.0290706 1.1975958 1.7806946 -3.597862 0.33339232 -0.6692186 -2.3134148 -5.5296197 5.3673615 3.9006867 3.129088 -2.3878348 -5.078473 2.270257 3.461891 -1.2834347 -1.4712813 5.2202272 1.2614967 4.46094 -4.8270483 -1.365521 0.5147699 0.781595 1.1702712 -2.0353634 0.97412926 2.1851761 0.6059934 -1.2822076 -1.3375775 -0.64907986 -1.8807111 -7.3665867 -0.78142875 6.0855045 0.594052 1.0545392 -1.7128017 -0.50016737 4.2402077 -3.513601 -0.44321796 1.2575794 -1.5579141 6.325403 -3.6507118 0.48308083 0.49452454 4.4059334 4.309284 4.7103505 0.012878999 -8.178157 -2.9959707 4.710777 -7.307275 7.72703 2.4617755 -1.2717403 4.8458576 2.934215 1.2866071 -8.297725 6.2883534 10.681302 1.5989017 5.3863115 0.8105657 6.1970325 9.135874 -0.2291205 -1.6302798 0.7393586 3.360903 10.145484 -1.7747543 -3.439682 8.339427 -5.590014 0.2632942 4.782721 1.5786788 -10.879912 -0.40622997 -1.1618814 0.90481323 8.075056 4.307535 4.7298684 -3.9231431 -5.529438 -1.0278271 -9.661443 -1.5567749 1.2556065 -4.6103425 11.253874 4.306158 -4.8226905 -2.0425477 1.7010703 1.0259175 5.4831347 -2.9938293 0.33697662 -1.5858908 6.1650715 4.620202 1.7042056 3.7647724 -1.2208551 0.7770666 -2.19472 0.16370387 3.031193 -3.3703346 -1.0891441 -1.168752 0.39726913 -1.5864978 5.0554934 1.7609012 -0.2423496 -0.5934904 -2.4837852 4.122536 -0.35341188 -2.1503837 -1.0752243 1.350801 0.89041334 -3.1605809 2.207286 4.161314 2.9266531 1.8980546 0.9450569 -4.262988 2.1816416 3.329396 3.2979913 2.264275 -2.0922904 2.8292675 -0.040810984 2.8142645 0.7787222 2.2208436 -0.97894984 -4.001881 -1.6257501 -5.513205 -3.0873022 1.265821 -4.362403 -4.9477034 -1.7831326 -2.5262883 1.2829655 -3.2922947 0.94594383 2.7027316 1.1563164 1.5722911 -3.317588 -0.5805348 3.8542817 1.008728 -1.7831322 -2.274547 0.40733865 -5.450971 -4.281552 -0.18793425 2.0272055 -0.66513103 2.6755948 -0.6921959 -2.1855164 -0.28579396 3.4156435 3.7557516 0.0011160374 0.5899356 0.44882476 2.9636407 1.019452 -6.8771176 -2.4671848 -0.93765837 -2.193712 -2.185511 -2.910794 2.3352382 -2.8625882 -1.8202335 1.6482798 -0.20603731 0.8666693 0.2244088 2.1803312 1.0568019 0.618624 0.18865362 6.420238 2.3568995 2.602403 -1.9999497 0.43431568 0.19867095 -1.4357344 -3.3654 -1.4895834 1.3869202 3.1450415 -5.7014527 -3.218652 -1.1546353 5.064261 1.1337407 -0.8067317 -2.83814 10.085437 -2.7950346 -0.23595701 -6.1295557 -0.714306 -0.39825192 0.5933764 2.548045	Thymidine is a pyrimidine 2'-deoxyribonucleoside having thymine as the nucleobase. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a thymine. It is an enantiomer of a telbivudine.
3030	-2.302155 2.452589 -2.960608 -1.7090427 0.57168436 -3.6131337 -4.5691895 -0.2413289 -0.24111643 -2.1124127 4.10726 -4.1428885 -0.7417003 4.2380095 1.8896394 0.8926846 1.9115707 -0.37427318 -8.0065775 4.6368732 -2.6406019 -3.5658362 1.5158638 -3.8766384 0.03404413 -0.8966447 -1.095129 4.1969366 0.18625665 -2.2360153 -0.17760074 -2.517589 4.6721773 4.6992745 0.32587764 5.3513083 1.3710934 1.0871705 1.343021 -0.17245717 -2.282496 0.86761403 0.077231556 -4.733734 -0.09225142 -2.4640372 4.2053237 -4.548443 -0.11497097 2.8195581 3.390585 0.07971561 4.072673 2.983429 1.3694807 2.5497844 -3.4100728 -2.0591168 -3.4748936 -1.4464266 -0.13058522 -0.23794273 -0.19391523 3.6389482 -1.9314001 0.7545968 1.5945027 2.6820674 -0.9879895 3.029286 1.9787534 2.7119422 -0.70163345 -1.228261 -1.6550785 -1.3840953 -2.4800115 4.0325665 5.7983093 5.2448344 0.3973406 -3.320405 -0.5986247 -0.5408358 0.50402045 -1.4633961 -2.1983814 0.17542323 5.5604277 -0.0017696954 -1.3166869 -2.4492438 1.1201249 2.5532475 0.7948758 2.6739857 -0.54068375 0.9862957 -3.51147 -0.04731436 1.9639902 -3.1557775 -4.781349 -2.36752 0.87897116 1.0431374 -0.62041235 -1.9067693 0.47164524 0.9615334 -1.0108504 -3.149962 -2.8974557 -2.1576555 2.3122134 -2.00699 2.3720224 2.2579906 -0.87873906 2.1800573 2.024368 -2.6849663 -2.5325284 -1.0272992 2.7749023 -2.2811534 3.6599576 1.5569272 -1.791964 0.75938684 2.219801 0.15048811 -6.5010743 4.422422 4.938193 2.7315514 -0.31273735 -1.1366642 3.7395825 2.9233358 -0.41661376 -0.77922237 -1.8930817 0.057014674 4.7344637 -6.8421764 -2.2569509 2.456372 -3.8023672 0.4229687 3.283465 -1.7158666 -5.5661554 1.2142403 0.67369604 0.6100489 5.565604 -0.46638703 -0.73025167 -3.7709877 -1.9948082 -0.7762527 -2.6417902 -1.2360239 3.0720391 -3.8911755 8.063514 3.998923 -3.8054497 -1.294384 0.14738555 0.894886 4.842717 -1.6012584 1.6811333 -1.9911343 3.1704178 -0.5297299 -2.5830717 -0.10801892 3.1554673 0.10985615 -3.4447536 -1.6927664 3.2186096 -0.073893934 -4.9529276 2.1422522 -0.4786147 0.041091252 4.37723 0.40346152 0.55584276 -0.9887806 -3.3075721 -1.757575 2.1444893 -3.1937246 -0.71661323 -1.5874695 0.96103865 -4.3607597 1.94165 1.8182164 0.014749151 0.18868181 -0.6028617 -0.95042664 3.0543184 0.8720826 -3.3579884 4.0273037 2.001209 0.172127 3.7475069 0.25507924 -2.2874808 0.31217244 -0.5640505 -0.34375384 2.9615939 -4.0477357 -4.1942983 0.26134533 -3.044289 -0.64690816 3.0029974 -3.3685768 1.6773418 -1.9945846 3.7272007 5.8536234 0.34790102 -0.93446416 -0.6539818 0.62177026 0.13434905 0.2540541 -2.3065882 1.9050876 -0.49024826 -3.396127 -0.9580885 1.7595149 -0.932086 -1.8183268 3.7848918 0.81885064 -3.1184297 -0.49908078 0.5001957 2.6805515 2.2992766 -1.8213441 -3.1215003 -1.9928291 2.870099 -1.6875095 1.9341007 -3.311323 -0.9445472 -1.5666153 -1.9562656 2.4108272 -3.678321 -1.1508477 -0.79607564 0.81709903 0.6817381 1.588845 2.0534837 -2.3929806 1.7062153 5.5848236 5.951008 -3.2559657 1.4586513 3.2345517 -1.1218064 -0.36732367 -6.403244 -2.6923852 -2.789127 3.9378543 1.5684719 -0.3595533 3.2023058 -0.31342185 1.4832567 -1.945188 2.0138574 1.2155973 2.6615205 -3.7830424 2.501049 -1.2855878 0.9394631 2.0563893 0.9824023 3.000695	Dicamba is a methoxybenzoic acid that is O-methylsalicylic acid substituted by chloro groups at positions 3 and 6. It has a role as a xenobiotic, an environmental contaminant, a herbicide, a synthetic auxin and an agrochemical. It is a methoxybenzoic acid and a dichlorobenzene. It is a conjugate acid of a 3,6-dichloro-2-methoxybenzoate.
16656	0.7582022 0.59071505 -0.599638 -3.020657 -0.71508455 -1.5814921 -1.1330823 0.6342966 -2.3868194 0.8676465 1.535997 -5.1379933 0.47267556 1.8077976 -0.7637096 -1.4219346 -1.0084864 -1.7127099 -3.2594821 0.17964622 -3.6147263 -1.4218347 -0.5257905 -2.7931542 -1.8320589 -0.49798644 0.38391978 4.3889694 -1.8357959 -2.4286685 1.1323316 -1.9652915 -2.7417643 2.2845745 3.4285061 1.6788834 -1.0440083 1.0069878 -2.098863 1.660572 0.5602731 -2.1159143 -0.7180617 -1.8855582 -3.8375258 -0.8508563 0.50912595 0.8090999 1.63466 2.9053528 1.8301029 0.28244138 0.8791161 1.742796 0.17912081 -1.0957451 2.0240757 -0.62462354 -0.7273285 -2.1444426 -1.1101089 -4.4599433 2.7066357 5.2991867 0.23498864 1.1333656 2.0398946 0.6047439 0.23381053 -0.73205864 -0.8497606 1.3186669 -3.9336102 -0.33080107 -1.0607948 -0.28429008 -1.2983787 2.6258464 1.3535969 2.2289367 -1.5383254 2.2548862 -0.6680777 3.0581095 0.91569895 -1.781165 1.3229616 -0.34100357 5.4142566 -1.4424462 -0.74758595 0.68368745 0.14508745 -0.9391982 -0.109851375 3.0360055 -0.61202973 2.0029788 -0.021012902 1.8593698 0.68503904 0.4886948 -0.83059573 0.05775226 -1.1635007 0.9650707 -1.2975031 0.970255 -1.3824079 2.3601236 -1.7371929 -1.9043486 -3.4886394 -0.64396566 -0.72638565 0.07943308 0.28151977 2.345941 1.3227404 2.8927815 2.2092228 1.6951256 -0.7802552 1.4224402 -0.42848766 -3.7789714 3.38486 3.8632598 0.044249684 0.2537754 5.2551084 -1.7675158 -3.452824 1.7794892 0.6977724 -0.9016823 -0.36571142 1.6584238 4.603185 0.12979667 -2.7657578 -0.24488357 -1.98089 1.1013819 1.7792974 -5.2428617 -1.0845629 1.3302062 -2.0541368 0.15597057 -1.6355417 -1.2922477 -4.517154 3.3358915 0.5919947 -2.3274941 -0.038106233 2.6466367 2.7946072 -0.8665074 -1.760492 0.7769821 -1.2570504 -3.5843859 0.39177737 -0.16324459 2.1034045 2.1064727 -1.4758488 0.13320705 -0.057989206 4.8003774 -1.0524207 1.7188306 -2.0137637 -1.9751308 2.9557009 3.3816013 -4.546141 -5.9779606 1.3357066 0.8586724 -0.64665616 1.1127642 2.738581 1.2284417 -1.1917822 2.0739048 1.0393072 4.0208864 0.5852584 4.252856 -0.8238098 -1.8448404 1.12208 -1.229352 0.76834834 1.6096565 1.2662826 1.1524354 0.24372926 0.45048422 0.68467855 2.6038864 -0.70780593 -0.6677683 1.0464582 -0.6537807 1.2728298 0.586044 -0.3275323 -1.9030895 -0.80568635 -1.3076018 -1.2100751 0.8336836 -0.45960036 -0.24497838 1.1042137 -0.45114744 -1.4457732 0.17018993 -1.5468869 1.0274556 -5.140569 0.6694053 -1.6289313 0.9837077 -2.0959764 2.1544638 1.2811217 1.0586287 -1.333154 -2.1233063 3.194425 -0.25984392 2.1332664 -0.4631333 -0.9410648 -0.8435558 -2.1710315 2.2125132 2.4833136 -0.55129695 1.7234106 1.0696411 -0.42913842 -0.5886091 -2.0374205 -0.030633964 1.3717719 0.32043427 -0.017459333 0.90518713 -0.15652846 -1.438992 1.000168 0.5467218 -0.95055985 0.96793586 1.291439 -0.1587429 -1.7900759 -0.17776993 2.2632718 2.3744369 1.0117359 -0.5215962 1.9741943 -0.0147024095 0.64185953 -3.5858266 -0.85085464 0.3703843 2.1446795 0.13984695 1.2745796 1.7839111 1.3582871 -1.3234688 -3.206255 1.0864513 -1.0589659 1.9648327 3.3707988 0.92093694 -1.0810825 -0.4662464 1.7151611 1.2929386 3.2346346 2.1281526 2.6826954 -3.5585485 -1.520164 -4.5539002 -0.7057801 0.7858778 -0.55573297 1.3728255	2,4-dimethylheptane is an alkane that is heptane in which a hydrogen has been replaced by a methyl group at positions 2 and 4. It has a role as a fungal metabolite. It is an alkane and a volatile organic compound.
10617107	-1.9725814 2.6439214 -1.8891344 -3.4525008 -1.3778923 -7.664093 -5.7974076 2.115363 -1.1499038 3.5386817 8.094523 -7.904006 2.3163075 10.713826 7.5470734 -0.64490694 5.72506 0.68281066 -11.92752 1.8587693 -0.9774853 -7.766894 -3.0984573 -5.874119 0.11190325 -0.6710782 -0.37284473 11.231262 -2.0615058 -3.1116557 1.3920991 -3.3113685 4.3397045 3.248139 2.1114836 2.8252685 0.75697434 3.8379176 -0.72783655 -4.217265 -2.4954333 1.8580018 3.4958014 -7.699663 1.7297945 -4.128926 6.696868 -3.4533348 0.6244211 6.9931836 6.6212163 -3.4478226 5.488291 4.799471 0.16087966 3.913413 -8.267365 -1.519952 -3.0811043 -1.9211069 0.36073256 -3.1494215 -3.5166135 6.902141 -2.1222057 -1.6341702 2.9098747 1.2984185 -0.18393771 2.9639752 2.3077416 -0.607656 -1.9737278 1.3141401 -0.08275005 -2.4292634 -7.235354 11.034307 8.3890295 3.960224 1.188951 -2.2677183 0.21001486 1.8169862 1.2362192 -2.8828816 1.2537025 -5.430955 10.486996 -3.0820854 -0.18272436 -4.1380615 -0.65980434 -0.6271628 0.11143519 2.2643547 2.1679072 2.462975 -5.139697 -1.0568495 1.0233675 -8.500854 -9.467298 -2.3478703 5.576179 3.3482327 -0.47031194 -5.372088 2.8664136 0.67899 -3.5905104 -0.8951501 -2.803552 -2.558431 8.174287 -5.634945 0.54813427 -0.661374 3.7404652 9.447975 3.145586 1.3152239 -1.702508 0.37316883 8.218765 -10.5992155 5.520258 7.0051737 -2.9103067 4.365767 1.7481427 1.165283 -10.405626 1.1549163 12.309797 6.7434106 -1.440234 -1.8231196 7.91467 9.176715 -4.280041 -0.99923116 -0.96048015 4.334942 7.637964 -11.426695 -2.9101138 -0.5679816 -9.743368 1.1235707 4.2866664 -2.4209797 -15.048056 4.0694246 -0.3595223 1.8716247 6.4858007 2.1693845 2.2165601 -8.290323 -4.9014444 0.40603375 -1.5128682 -5.794736 4.9235578 -1.1780773 10.559774 5.4992795 -4.499471 -5.4307714 0.097451106 5.3644295 6.065104 -1.7772307 -1.4160112 -2.0164282 4.9482546 4.231177 -4.706078 3.5761652 1.4976596 -1.0437076 -11.496427 -3.6521163 5.4802775 -0.9343155 -6.239796 2.6445692 -0.6420502 1.4287604 5.009737 0.26201254 0.8832452 0.54849684 -3.658412 -0.80933887 6.849123 -2.6065946 0.107506886 1.1856523 3.8239667 -7.065542 2.9540868 4.5230713 0.5189199 -0.72937286 0.16407591 -3.758648 4.464402 2.4942055 -1.5144517 5.174156 0.42612186 -6.2224555 4.7230763 1.5661851 0.8292359 2.117757 -0.20567374 -2.036259 4.3594155 -6.524666 -6.6400967 -0.82021856 -6.153898 -1.59808 3.395435 -1.9835556 2.4594252 -2.284527 4.4642177 6.7296605 3.869701 -2.6433492 -1.6090887 0.47588435 -2.6970515 1.08377 -2.8455076 -5.743904 0.21825206 -5.3321295 -6.7816453 0.53611505 0.020314261 -1.9778292 2.201426 0.31900612 -4.6235666 0.84757435 2.9777474 7.1646523 2.2690523 2.7047274 -3.2702012 -0.9752039 3.3651845 -5.668955 -0.5308043 -5.5496945 -2.7466574 -7.2190323 -5.5125947 3.1114967 -8.742917 0.892923 0.5328989 1.9599036 1.9798158 3.708169 1.8750458 -4.959311 -0.48142898 11.840212 8.740245 -2.8952248 2.7519999 7.7904267 0.44570017 -0.5908035 -13.23933 -3.665896 -6.5283694 7.005619 6.1925874 -6.1538634 0.10607599 -0.5505128 10.772306 3.2621427 2.8306055 1.1674612 9.719878 0.15092447 0.94964886 -7.017665 3.3510196 -3.1296751 3.208445 5.936377	(6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan is a member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 2 is substituted by a 3-methylbut-2-en-1-yl group. It is a member of phenols, a tertiary alcohol and a member of pterocarpans. It derives from a 3,6,9-trihydroxypterocarpan.
70679025	1.386593 2.870728 -2.2384665 -1.884977 -4.3596992 -3.195355 -4.4804325 1.3542511 3.5753345 3.7682674 2.7984307 -2.8374088 -0.17874205 7.906225 2.2007113 -1.6319906 6.18736 -0.45229137 -7.998782 4.586709 -2.1813722 -9.829492 -7.2571917 -1.2938883 -3.9146442 0.22008723 -1.5817062 6.9450636 0.7233485 -5.298733 2.230671 -3.9237268 0.80704296 5.1193266 6.383138 0.85813993 -0.12805635 3.7383904 -2.1398506 0.14718671 -4.5569887 3.2699313 7.3615627 -2.3065658 0.3103086 -4.529693 2.1724975 -2.0119998 -3.032813 3.226711 7.9672966 -4.764756 4.834685 2.6736424 2.672428 4.3857393 -2.376652 1.3231592 -1.7952073 0.8641442 4.149946 -4.4976745 -4.423749 7.634763 -2.337824 -0.35780913 3.765208 5.545697 1.0383718 -1.5671842 -1.9268105 0.2718188 -4.9264617 -2.5752854 0.31155694 -1.8968906 -4.4005275 7.5512896 3.770362 5.9413733 -2.5110443 -1.1819825 3.318922 4.6283283 0.59324837 -3.5190268 2.2656224 -2.913119 7.4460073 -2.9388273 -0.990131 1.2737023 -2.2075264 0.45479822 -5.191262 2.425962 2.0960848 2.4448652 -3.6405537 -2.1261666 2.185395 -7.1024566 -5.874858 -0.48237967 6.2679496 1.9331596 0.31906742 -6.496517 -2.0455744 2.8666255 -2.5396116 1.7248232 -0.22171229 -1.5266588 7.3116045 -2.3529625 0.13946079 -1.4828172 6.0086007 4.0971856 2.3906553 -0.38692105 -3.3897514 -1.8691597 5.6595426 -8.621554 8.045113 2.8553548 -1.544352 3.7245586 2.3780518 2.4801016 -7.029635 3.33729 9.7330675 4.54895 3.2381134 0.49306878 6.756537 7.289459 0.34776697 -0.53593826 -2.1906347 1.5114834 3.1111112 -3.9579484 -2.3643713 3.2994506 -4.5344334 -1.9262711 -0.8289907 -0.5999341 -7.2336946 1.5317749 2.2463286 -1.2275193 5.6813235 0.85184354 2.180674 -4.191593 -4.2418103 1.3183904 -2.2928247 -1.3911074 -0.9021921 -2.7631707 8.924711 3.2695231 -6.440394 -2.638846 1.4476359 3.449446 2.7405615 0.34319276 -2.7030861 -2.7478502 0.378465 4.07658 0.736759 2.332799 -1.2254968 2.087096 -6.5947566 -1.6391952 0.761781 -2.0295289 -5.4355044 3.8817923 1.8343163 0.9906207 5.4522142 1.519059 0.30253214 0.8634155 0.21047768 -1.467679 4.029481 -1.6863552 1.4280105 1.1320696 -0.8061931 -2.251369 1.2786034 7.8941784 0.48069718 1.2071924 4.1581364 -2.3685293 2.8061235 3.9333444 1.3555987 0.5925876 -0.16829464 -3.7155724 1.9496682 1.8529037 -1.566783 -0.50575835 -0.52607757 0.20797507 3.106324 -5.7624917 -3.7221053 1.0787082 -2.9491608 -5.5597763 0.009570949 -0.6509937 1.1520762 -1.3288684 1.1065965 3.6480627 3.7715228 -2.0801833 1.3875161 0.81653416 0.7190171 0.19776022 -2.341521 -3.5195317 -2.0668411 -3.1755896 -6.327771 1.6628827 -0.5431123 -4.2300816 2.9044478 1.969636 -4.216519 -5.6903157 3.924007 2.5458932 -0.79713714 2.527269 -0.3273744 3.813789 3.872919 -3.8157227 0.90621203 -1.5307082 -4.7011414 -1.2626235 -3.5428476 0.095030785 -4.357703 -2.9505768 0.27187842 0.024464339 2.7186787 0.9263777 1.2509965 -1.459004 0.5193674 6.883497 5.23871 -3.4099607 2.0966058 4.4762125 -2.2782462 -1.1198083 -7.734555 -2.7167487 -1.663062 4.6286635 2.2721899 -5.119721 -5.514095 -0.13076994 4.222004 1.660222 3.1019435 -1.0207787 8.760052 0.81126946 -0.8608718 -8.82914 2.8631983 -3.1078784 0.22790167 6.3823714	Pentalenolactone(1-) is a monocarboxylic acid anion that is the conjugate base of pentalenolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone.
71296182	-0.3568312 4.6692386 -2.9615986 -6.0521064 -7.1483784 -9.433424 -4.2681446 1.9063125 0.6929917 5.054823 10.942912 -8.7051115 2.9188836 11.446069 7.6024294 -2.818981 10.81416 -1.8870072 -17.752916 2.375421 -0.49485373 -11.723902 -2.6590314 -7.954355 -1.4053044 -3.3325422 2.594049 14.872593 -3.5907857 -5.0749016 -1.9172213 -3.1034815 4.0607643 5.946708 6.1064487 4.442648 -1.0491412 6.552598 2.6348548 -1.6232234 -0.38212407 3.277739 0.51489526 -11.758614 -0.4253058 0.2590447 5.449311 -2.5347705 1.1537231 9.276138 8.849296 -4.287787 4.3658047 8.948903 2.3013532 4.9931126 -9.023556 -3.0723743 -3.9448721 -4.559761 0.6396489 -3.4579098 -2.165769 9.383572 -6.637386 0.8431338 5.4726562 3.4298975 0.9228593 4.21486 5.2883487 1.6619608 -8.24534 0.23898149 -2.4149098 -4.83141 -10.481013 11.909134 9.723804 7.8677793 -4.1083617 -5.3108754 -3.6236482 5.0982456 3.1189547 -4.09887 -1.3605995 -4.3520775 11.455411 -4.216429 -1.2334113 -2.5674906 1.10925 1.9151267 -1.4441607 3.4386656 5.1525784 0.5240618 -5.10378 -1.668155 5.0631504 -10.830738 -12.735226 -3.4001043 3.4663355 2.3644996 -1.899088 -5.646754 1.0907539 1.136907 -4.728573 -0.1774498 -5.2751255 -2.7489932 7.960115 -6.561187 0.32775718 0.8949319 4.973342 12.662491 4.50806 0.9228666 -1.6161501 -1.9525924 7.667626 -12.403949 9.808627 8.278871 -5.217823 6.680613 4.6991158 1.0411718 -15.270724 3.526911 16.836561 6.068058 -0.6886608 0.008551002 15.583489 13.159775 -6.6223545 -3.1288028 -5.5935583 7.3800898 10.447784 -16.258312 -5.0485373 2.3840737 -9.534136 0.8772849 3.3666477 -0.8262492 -20.704502 5.16503 -0.59485435 2.3403988 10.114964 6.639911 5.7442293 -9.780528 -10.787716 3.6825283 -1.3465073 -7.7758865 4.9185233 -5.3429914 13.924389 9.864818 -8.955139 -3.6515915 0.016761556 9.509622 6.1692886 0.91105026 -2.9460516 -2.179265 9.47733 8.041439 -4.947349 1.2699854 2.8429878 -3.0128827 -15.08319 -2.9677498 5.1791067 -3.061039 -10.358961 5.084114 -0.067245156 2.658549 7.01939 7.3097453 3.7525277 -0.7332903 -2.675438 0.98548734 10.679416 -3.0596075 -0.4088093 1.2234459 0.96988463 -6.305991 3.3676474 7.0228353 -1.4111261 -1.4895972 3.846153 -2.9630208 6.5854654 4.251824 -2.3534057 6.27032 0.16907242 -6.6041284 7.254885 0.9105295 0.041194573 1.4972965 3.1830368 1.3917853 1.3514735 -1.1451617 -6.83881 2.3263512 -9.586845 -0.56389844 2.708521 -0.5138113 0.9126539 -2.1732004 6.1075063 7.920018 0.062441945 -4.4657784 -1.6760347 2.140553 -1.3597153 -2.5443304 -4.390337 -7.7811127 0.5557266 -1.8142375 -5.4992485 -0.8204713 -0.41918576 -2.62472 1.5617225 1.9515113 -3.7335474 0.19067708 4.7112064 4.8948426 0.1849876 3.099047 -2.383695 -2.084621 4.106317 -6.695587 2.815261 -5.3855243 -1.4433134 -10.980173 -7.1702194 2.4416738 -8.307098 4.0078554 2.730837 2.6945808 4.116414 0.5153905 2.228266 -4.0325546 2.058214 16.205454 7.4262524 -0.24266122 1.4821892 6.6239133 2.3294678 -2.6809454 -15.897641 -1.7733777 -6.9272494 4.0805354 6.1746807 -8.009335 1.9418231 0.8631741 11.02072 4.3433995 6.913507 -0.217368 11.481859 -0.5882441 -0.34059927 -10.364129 4.202551 -2.5399263 6.156499 6.06312	Neosartoricin is a carbotricyclic compound obtained from the pathogenic fungi Aspergillus fumigatus and Neosartorya fischeri following activation of their polycyclic polyketide prenyltransferase (pcPTase)-containing silent clusters. It exhibits T-cell antiproliferative activity with an IC50 of 3 muM, suggesting a possible physiological role as an immunosuppressive agent. It has a role as an immunosuppressive agent and a fungal metabolite. It is a member of anthracenes, a tertiary alcohol, a cyclic ketone, an acetate ester, a member of phenols, a carbotricyclic compound and a polyketide. It contains a prenyl group.
24879663	0.42082435 2.460504 -1.3538648 1.2039349 -1.7635632 -6.321755 -2.911134 0.8870497 3.9385927 4.554481 -0.7056233 -1.4463665 -2.305386 5.5817947 2.7063293 0.48773932 3.76576 -1.7933866 -9.3480835 4.375829 -3.7798579 -7.7448077 -4.980077 -0.7630966 -3.5812323 1.5272626 0.5803739 4.73237 0.9833066 -2.53205 1.8168267 -1.9302214 2.025442 4.193586 7.044087 -0.07805187 0.24807718 3.1253538 -1.3651874 -1.0331284 -4.309764 2.5438616 2.7820017 -0.8852075 0.5824227 -3.2473385 1.4863479 -1.1635076 0.29219675 6.390548 4.2306194 -2.4647584 5.8736463 -0.7845802 4.2766023 1.7500345 -2.6181748 1.6210166 -1.6450473 0.06853235 2.6222978 -2.8852146 -0.97002333 4.8767934 -2.172893 -1.0012101 2.330498 4.9421573 0.8580355 -3.4510083 -0.26710582 1.7210575 -4.252679 1.0773774 1.7384232 -2.7220302 -4.04319 6.1526747 1.6556038 3.1322691 -3.3547635 -1.7143011 1.9154894 1.6569184 2.0713866 -3.6450272 3.3904033 -1.8267405 4.7619658 -2.7079554 0.6533351 0.4450019 -0.07992837 0.545028 -2.2382364 -0.19559027 1.2360222 1.0069778 0.016338915 -3.44618 1.3061765 -2.579037 -5.998511 -0.07543765 6.2620535 2.1389585 -0.023929864 -1.8942599 -1.2624245 0.36484492 -2.9262898 0.26688066 1.3516353 -0.81910974 6.182811 -4.0238285 -0.66867703 1.2510176 5.754343 2.343961 2.8471146 0.16074494 -4.5509853 -2.6944568 4.420729 -7.9152627 7.5642853 2.1519094 -5.225755 4.1902723 2.225944 3.4607184 -6.1272426 4.986765 9.391105 2.2867897 2.7825003 0.71430534 2.7855392 6.713592 -0.6347413 -1.5392739 -0.13421324 2.4838464 5.988897 -1.3617711 -2.266711 4.640225 -5.715261 -0.35455838 3.3356712 -0.5257308 -7.092178 1.0825477 -0.49683532 -0.19597034 7.951073 1.980033 3.7772834 -3.3599727 -6.6080046 0.56372535 -3.8408234 -1.2436537 1.4122952 -1.4411542 9.430957 4.393823 -6.4100857 -2.9947226 1.5723426 4.334478 3.3678255 -0.08081162 -0.72894025 -0.70429206 2.1417215 4.0312614 0.12055078 3.1862626 -1.981939 1.1445117 -4.9385414 -0.90173066 1.7240549 -2.7520936 -1.1024439 -1.7246525 1.4200095 -0.17173633 2.43591 1.4245672 0.07808347 2.2332757 -0.04271017 1.7625803 2.0758543 -0.21201685 0.8648462 3.1461277 1.1696188 -3.0637221 2.1622581 6.243832 2.0061595 0.8608075 0.76907617 -2.9381697 1.0715201 2.5444977 1.7821097 0.04531458 -1.4077551 -2.4730196 -1.6861203 2.8947957 0.5062091 -0.38138157 -0.75264275 -4.431777 -0.044258468 -4.729658 -1.8427233 2.7859426 -2.1931398 -5.0755944 -3.5827389 -0.48065704 0.97738415 -0.47407585 2.9196928 1.0541757 3.4417636 0.8841253 -1.5417943 0.051658705 4.3558035 0.36132807 -3.6356447 -3.9326007 -3.4414473 -3.7426434 -3.8598626 1.3034526 2.7198136 -0.64839804 0.07981871 -1.1281918 -3.694785 -5.1509233 3.4692125 2.8678565 -1.9376992 3.4750965 2.6765022 3.079954 2.9978979 -6.2570863 -1.9112172 1.7438682 -4.697588 -0.423764 -1.3977369 -0.4562284 -3.478424 -1.6398708 1.6464984 -1.1634197 2.8766646 2.9970837 0.7802905 -1.0321714 -0.57961345 -0.9870254 5.3012605 0.8669297 1.194163 -0.7039867 0.83199847 1.3390993 -3.735207 -1.3702626 0.7811306 3.0703442 2.9813585 -5.0251365 -4.7085905 -1.7607936 4.246194 1.9737376 -1.8211522 -3.3433342 8.586729 -0.8949697 -0.5713489 -7.945051 2.1638212 -3.5130067 -0.71151495 3.0836713	Multiplolide A is a 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8. Multiplolide A was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. It has a role as a metabolite and an antifungal agent. It is an epoxide, a lactone and a secondary alcohol.
91858635	-5.9450264 14.626386 8.67774 -1.1486725 1.7215269 -41.527733 4.8640084 -0.95961475 25.145609 9.189579 -0.934549 -10.5798435 -19.358488 12.530295 10.474479 -5.9162626 10.828842 -18.358202 -49.138012 23.36883 -11.7262945 -31.613417 -23.472748 -10.869852 -18.624758 4.730199 5.9680743 12.550979 3.25078 -12.958685 4.8416443 -3.9015238 6.754793 18.442972 34.754234 0.7246864 -10.57635 21.260057 5.6761446 0.52220786 -22.848087 8.738617 -3.751697 2.6667573 -6.7101426 0.31167653 -1.7455313 14.786699 -2.5017903 43.68041 15.174438 -6.3779664 20.963488 3.5052075 32.09336 0.16428177 -7.8692646 20.340101 -7.516805 -4.893007 9.582743 -15.297553 2.5331032 11.250618 -13.139754 0.1381723 9.507712 8.216068 -1.8118348 -15.822228 2.0833619 9.862717 -21.428925 9.07462 0.15196526 -13.446996 -35.35095 23.157387 -2.1166027 4.7619305 -19.617443 -15.56464 -11.486345 6.04569 11.6063795 -4.854082 19.143982 5.886878 16.807835 -7.1546707 -2.6649895 -0.46581185 -0.46988854 7.9927344 -3.7711296 -10.097166 18.662188 6.073316 -0.1939805 -7.608377 20.00489 -1.3144201 -28.894735 -1.3540642 18.604378 8.314814 -2.57425 3.0990417 4.0301485 10.717745 -15.425867 12.705197 7.861837 -4.3691134 30.287907 -19.916876 -9.053099 11.116173 21.451889 16.887636 19.493221 6.789033 -24.063356 -7.829275 13.866932 -40.455315 33.708176 17.058708 -25.516346 17.412733 0.11181849 9.602158 -25.923569 34.341614 44.1918 9.20473 10.809503 -7.0141153 33.10983 28.401838 -16.79226 -0.20429234 7.8714294 9.51675 46.3539 -16.584116 -16.236319 34.01859 -26.35592 4.5693693 18.572779 8.52812 -20.361279 8.551661 0.229279 12.1508255 38.09749 21.088228 41.43159 -9.15807 -38.63385 1.8771113 -18.613852 -1.7439852 12.624683 -5.781154 58.060673 16.17495 -22.82002 0.16028036 16.644352 23.137049 17.715965 -5.1018043 -6.5553703 1.2543738 28.228918 26.868694 -6.717139 -4.1105695 -21.952734 4.774962 -20.688475 0.7452476 2.74631 -7.395426 6.3245816 -17.146734 6.9975786 -2.1768599 14.490232 11.006979 5.324547 13.696718 1.7297468 15.724774 3.7678432 2.475878 4.573855 4.8507633 1.1123593 -3.6773021 11.279709 27.774445 10.777191 -2.4508395 -4.5549917 1.1073897 -1.0674176 16.679049 4.514985 -5.433819 -15.718575 -8.109992 -10.746982 17.870342 -5.3811812 0.27860662 10.7774315 -12.72747 -4.5685225 -1.2722895 -2.1499038 20.079306 -8.644173 -19.773735 -20.2639 6.6992264 9.145722 10.373082 0.06672819 5.060117 5.2191463 3.0812216 -4.9043064 3.144379 22.639137 -1.6897558 -28.888153 -12.944702 -6.580181 -2.9435585 -1.1548171 -5.4059563 17.617573 4.9557486 3.2797117 -14.999187 -5.65843 -3.9365885 7.2336016 7.2345076 -13.0692835 11.745159 13.458462 17.706598 0.22498201 -30.634731 -13.74319 7.434312 -14.500493 -13.737658 5.379802 -2.6397972 4.2848268 -8.821416 14.961637 11.762423 20.838184 -4.703816 2.0104215 1.7746607 3.0338535 2.2411895 31.682898 29.750668 -3.3753982 -14.267698 15.660238 13.872197 0.9171428 -5.8738313 4.860498 0.3800316 20.734241 -18.85938 -11.895291 -8.203503 25.1928 7.2175455 11.131253 -12.789039 36.537556 -3.1960387 9.603155 -31.344816 -5.3776007 -7.614424 17.647346 8.557326	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp is a branched amino pentasacccharide that is D-galactopyranose that has been glycosylated by 2-acetamido-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups at positions 4 and 6.
10266536	0.75341123 2.491618 0.082460985 -1.7014437 9.557474 -4.8388143 -3.417086 6.0870914 -2.3379695 3.044925 1.7832277 -6.0150995 -1.4238733 -0.26862606 -4.4037867 -2.1108813 -2.9025817 2.3260233 -9.831512 0.34678283 -2.446636 -3.9352112 -4.692645 -7.211549 -0.88386047 6.400883 -2.7920597 4.620602 -3.1985202 -4.671315 1.1316745 -4.177024 0.87047756 3.0147538 3.9062479 2.2785006 -4.7477818 10.496699 -1.1284876 4.3234243 -1.7680004 -6.9041133 -2.756943 0.5990428 -9.828505 1.8351269 -2.1746285 3.5585027 -0.9027316 3.4472454 0.036886632 -0.21469536 3.4691706 1.5481036 1.1662295 -5.3917856 3.459507 -1.4276254 0.26887295 -7.230927 -2.6010253 -2.9679794 6.3602986 5.640362 2.134272 1.9324977 -0.3529637 0.68778 0.12789431 0.4350299 0.3205218 1.5843787 -4.027528 3.3726678 -1.7081008 0.8449808 -2.5285516 4.8995657 2.8543644 5.4774976 -6.280538 -1.1213331 -1.0629364 6.2782526 0.95204073 -0.19572854 4.0669312 3.8006527 10.0076475 -1.6281506 -1.9433134 5.143161 0.162741 -0.41653323 -4.156915 -1.1449736 0.53053766 -0.79501647 3.5161462 8.113156 3.4669914 6.017558 -1.0106406 0.6061375 -4.017043 1.3653905 4.0845776 -0.797485 4.068256 7.5498543 -5.661633 2.2051768 -6.8575954 -1.1829419 5.035742 0.22422019 0.621682 1.3503808 1.9031401 6.596926 7.563104 1.9328797 -9.412707 1.282132 0.10358842 -12.126169 7.2782497 7.284402 1.4243952 5.742435 8.675533 -6.516262 -0.62549585 5.5250235 5.0301466 -0.8734782 2.1359625 2.0097976 11.061515 0.9424795 -4.466137 2.7298005 3.465846 3.694812 8.160583 -8.313912 -5.616161 12.762188 -10.0582905 2.5364087 5.8869543 1.6149665 -2.3434467 1.3920388 -6.6777577 5.81893 8.266899 7.054526 10.21188 -0.5276108 -3.8833168 1.7074759 -7.514619 -4.9439144 6.2780037 -1.5919577 5.9765363 5.381484 -0.6961805 4.410715 4.720664 5.439554 1.0947301 -1.4065783 0.039175756 -1.9499537 12.062777 2.5877862 -11.136341 -11.191636 1.4072235 0.64331365 -3.4453394 -5.7184772 8.826462 4.319747 -0.65092623 -0.41417983 2.750247 4.214097 8.349612 9.323891 -2.8086114 -1.0571835 -3.2308466 3.557213 -2.2442205 5.678091 3.7849293 0.042920396 -5.368679 -4.417055 3.268407 1.5262218 4.024228 -3.7919207 -1.0002912 0.40618402 -0.42064345 0.8041626 -3.6442232 0.71112883 2.2116275 -4.7078543 -1.7222943 1.4551537 -4.162388 -1.1451275 2.9694955 -1.4734532 -0.80688304 2.1579764 -1.520081 3.1116188 -12.589986 -3.9550545 -7.2368755 -1.9811584 -1.4009482 3.360962 -0.854087 2.9490714 -4.6415887 -1.1992719 1.4873525 3.8282633 9.498209 -0.053788424 -2.5249753 1.139591 -1.2482095 -0.77606297 2.2012477 0.7562194 4.8980465 0.32366684 2.366423 -0.71242356 -0.9253489 4.810668 4.2894735 2.3934028 0.7052247 2.731486 0.1321346 -2.0741057 2.8524601 -9.984024 -2.3736296 -3.595327 3.6691568 -4.042958 -0.4333906 -3.6849499 9.367198 -1.8366209 4.001779 -1.6219175 5.622269 -1.1517249 -5.070987 1.6395973 3.4908965 -0.23963846 4.006045 7.2803755 -2.0526617 -4.409692 1.4910607 -1.3612885 0.24298963 -6.0353723 -2.6084719 -4.122622 7.781357 -1.6574942 2.3434942 2.1479053 1.8484329 0.65992844 6.497994 0.9641268 4.3379054 -1.7044532 4.874668 -7.105795 1.0604445 2.982414 1.5895424 4.2469854	N(4)-bis(aminopropyl)spermidine(1+) is a quaternary ammonium ion that is spermidine carrying two 3-aminopropyl substituents at the N-4 position. It has a role as a bacterial metabolite. It derives from a spermidine. It is a conjugate acid of a N(4)-bis(aminopropyl)spermidine(5+).
440281	-1.6544639 4.8979564 -1.8676962 -0.19646925 0.6596761 -11.005196 -1.588352 -1.3781748 2.8225262 4.2304897 -0.8735465 -6.424417 -4.6103864 2.081216 1.3286787 -0.6268905 3.239225 -5.2400455 -14.052606 4.960207 -1.952355 -6.4206114 -3.527125 -2.1504614 -3.8951201 2.160228 0.40147007 2.4578872 0.4237304 -4.3928175 -0.07365977 0.70912635 1.7869749 5.748232 8.684477 -1.3751256 -4.619478 3.4712555 2.4846594 1.5697414 -7.1275754 1.8064595 -2.7027705 0.7093525 -4.029535 -0.14972319 -1.46531 2.7389987 -2.6023262 10.082289 2.769276 -1.0267218 3.6210363 -0.6029821 6.973297 0.9141102 -3.00869 3.6304283 -2.382627 -2.1402276 3.7827258 -4.1215 2.1876104 1.9546702 -4.392054 1.5812358 2.2944212 4.3064375 -3.5248842 -3.2115488 2.1424623 3.595278 -7.0450616 0.7924382 -0.25602925 -3.6715648 -6.3353243 4.078685 0.31731024 3.4832742 -3.98421 -5.681636 -5.86712 4.1484094 1.8561428 -1.375977 4.35841 0.88514966 2.9914002 -0.8460801 -0.7478652 -0.93544805 -2.427912 1.9874474 -0.4421606 -1.9244028 3.402721 0.11501211 -0.089668944 -1.6350968 5.2908564 0.06774813 -6.9318295 -0.06389851 6.960084 0.11692811 1.6838068 1.9170433 0.2174189 1.092335 -4.425458 3.6246045 1.8000149 -0.5403189 8.252658 -5.9649487 1.3989195 2.9539564 3.8696768 4.106396 3.6904502 -0.8151339 -5.3369823 -1.5074233 0.29698998 -6.7142024 7.049958 5.4772635 -5.516856 4.03015 1.5582482 1.7734318 -3.7934494 6.3774214 8.785273 -0.41706628 1.6109395 -2.2845438 7.6250033 5.2382126 -2.810027 -0.72446126 2.6276703 0.33224234 10.252693 -1.7130346 -5.1212673 7.564941 -7.5247993 1.1686741 5.1683826 1.6172372 -3.2894652 1.4626732 0.574327 2.4036355 9.847041 3.7772045 8.038776 -3.1463747 -8.240108 0.1678246 -2.1101506 -0.36765978 2.8099043 -2.1156554 14.134948 3.0767303 -3.777037 -2.1267524 1.8328054 5.611194 4.199773 -0.010786079 0.40741807 0.5072831 4.594743 5.254967 -2.2903519 -1.8831501 -4.466917 -0.7097182 -5.0741305 -1.8189118 1.2480173 -2.009919 1.9396204 -5.3041077 2.6469166 -0.0006926358 6.376709 3.7023296 1.4787624 2.4794993 -2.6047554 4.7669153 2.3004296 1.6089575 1.5588683 -0.24972928 -0.10957381 -2.2387142 2.2322416 5.126804 2.0854023 -0.5761524 0.089716576 1.9694748 2.3504393 4.6662273 0.76254594 2.0326607 -2.7703104 -1.4518478 -0.73729974 4.0316596 -1.1546791 1.5915183 2.9103718 -3.1060913 -0.6156182 -3.9351351 0.16155288 4.5065193 -2.3359735 -3.6594262 -4.639588 -2.18246 0.30814183 1.5610551 0.09356995 0.67856765 -1.0585606 2.7379634 -1.9964342 2.359667 5.3426447 -0.90417993 -3.1112146 -3.0415578 -1.5473045 -0.9155685 -1.7631955 1.2073447 2.2792125 -0.32348126 0.4324673 -2.5906522 0.81817496 -0.3921527 2.4449914 0.048606023 -4.7790923 6.2931876 4.478249 7.673119 0.24684043 -7.9110494 -1.8348559 1.8963268 -3.0626097 -2.8598156 0.6120701 -0.4664535 1.4605919 -0.48424873 3.8607433 4.1035995 3.7496736 0.29893753 -2.9412696 0.67863446 0.6286328 1.1967185 5.014758 5.8381333 0.1568809 -2.1249056 3.0979238 2.2812338 0.8214562 -4.203397 1.2042583 -2.2301614 4.4829 -4.757315 -1.603175 -2.5132015 3.1377323 0.7804148 1.6513366 -4.761589 7.1134043 -0.15543815 0.8277716 -7.1850567 1.1781536 -0.78429556 4.994307 2.8403795	1-guanidino-1-deoxy-scyllo-inositol is a derivative of scyllo-inositol having a guanidino group in place of the 1-hydroxy group. It derives from a scyllo-inositol. It is a conjugate base of a 1-guanidiniumyl-1-deoxy-scyllo-inositol(1+).
11622	1.0032011 1.241839 0.62118095 -3.9184177 0.44184974 -1.920033 -1.2558933 3.2833376 -3.2226875 2.4074008 3.131016 -4.7226877 0.9604463 -2.2863147 -1.0936824 -2.9702256 -0.46154046 2.1295757 -4.9948535 -1.2127187 -2.5674214 -2.64002 0.17736317 -7.1873274 -0.85591507 3.5659316 0.55542827 4.921697 -3.267419 -3.508791 0.3815805 -3.0806339 -0.333936 3.1696734 2.95323 3.3195395 -2.8996127 7.6507645 -0.6051678 4.4876704 -0.8431877 -4.22757 0.06751525 -1.7152258 -5.5523286 -0.06602502 -1.370501 1.8402764 0.15152165 3.9358284 3.8806536 1.6508584 3.1857414 3.8609438 2.631255 -3.5428853 1.1375198 -1.6783441 0.5920558 -1.7549295 -1.0641123 -5.979246 0.8978509 6.9404073 2.522138 0.7278321 -0.11589647 -1.2203243 1.9442105 -0.39266807 0.20400488 -0.8159732 -3.4184964 2.9656472 -1.2663476 -0.12984881 -0.71302664 2.8286428 0.9062937 0.44084895 -4.072063 -1.0489763 0.009828823 4.0971403 1.8297575 -0.49782118 1.810863 1.2107326 6.3060904 -2.9497402 1.183053 4.435342 3.0225775 0.13075253 0.24243118 -0.39075387 1.4275997 -0.10418708 3.0277169 3.4733844 2.7968633 1.988314 -2.8170278 -0.47531462 -5.1435266 3.2550216 0.79871273 0.4911459 1.9126996 5.069829 -2.3573797 3.0925295 -5.0298567 -0.9536314 0.35646313 -0.5174894 -0.11022588 2.6674023 3.0810957 5.3626194 5.5684147 2.285617 -2.9002118 -0.53844684 1.5628784 -7.6264534 4.080401 5.4311705 1.3903314 3.7078114 6.7597737 -3.515466 -3.4264734 3.016219 3.6252089 -1.0181906 2.311944 2.1703925 8.491829 0.62276334 -4.167303 0.6281694 -0.82295865 3.1766303 6.035601 -9.22113 -2.9169183 5.5596075 -4.546697 1.2267114 0.9474973 -0.24277942 -4.6924953 2.1507397 -2.5439477 1.3543742 3.3933976 5.7103662 8.172298 -0.8472426 -6.2288 1.3125788 -3.0793152 -4.831476 3.8792403 0.39364266 3.0050843 5.901949 -3.346474 4.154815 2.5264208 5.570551 -0.8061685 1.4685695 -1.7195921 -0.7185012 7.802682 3.8632998 -6.91193 -7.550919 1.0986264 0.7134903 -3.1258812 1.2172587 4.0770764 2.5547185 -2.3503323 1.1079097 2.3866398 4.8241057 1.3576893 7.277818 -1.1811671 -0.44879702 -0.32956177 0.2772808 0.946718 4.0104923 2.9287186 1.3231448 -4.101982 -1.0095993 1.7533643 2.5680325 0.10692446 -4.2730117 0.8123373 0.3409177 0.026889557 0.7785956 -2.560333 -0.5319975 3.1959488 -5.3531456 0.89508474 -0.4858703 -4.0147023 -1.3109466 4.51105 -1.5120059 -1.876566 4.371999 -3.6718113 2.8101153 -9.9872675 2.0163057 -2.4101117 0.6765943 -3.9435582 3.9317272 0.1860836 1.0285461 -3.6994898 -3.2408605 0.62127113 1.0487834 5.702082 -0.09815921 -2.3637788 0.410729 -0.4268284 -0.77231944 2.0975966 -1.2564938 1.2786577 1.3476479 2.0339785 -1.0486336 -2.7104995 3.7408936 3.308957 -0.6525431 -0.88942474 0.96728104 0.4810388 -1.7051136 3.2541356 -3.4646149 -3.6636639 -2.9150329 0.96121186 -3.7484221 -0.72633743 -2.5389159 2.9174554 0.7535769 0.23654339 -3.6339955 4.3952684 -1.7886875 -3.1297317 -2.734597 1.5887426 2.425005 -0.09256297 5.011952 -2.6884255 -1.8935839 3.9382234 -2.3191414 -4.3890257 0.16936949 -1.5927702 -1.5026677 4.5897923 1.8157278 1.3210357 -0.5325967 3.9838421 3.177407 5.568854 1.7386458 3.3533816 -0.20460513 1.7376027 -5.043601 3.4736319 -0.05991874 2.4230382 3.312691	Tridecan-2-one is a methyl ketone that is tridecane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite and a flavouring agent. It derives from a hydride of a tridecane.
160153	4.000244 4.652729 -1.9998231 -0.629997 -4.180288 -1.5473624 -4.726747 -0.72640043 1.4723455 5.532564 5.568057 -4.4037066 -1.6905549 9.399396 0.48458332 -0.13946156 9.863193 -1.0364065 -6.6445327 2.7211921 -1.9699702 -6.4469633 -8.193095 0.8677882 -6.001149 1.1433864 0.32513693 9.542162 1.0850116 -3.5112221 2.7018373 -0.43080562 -1.8976438 3.7811437 8.596303 -2.0302382 -0.15918536 3.0591357 -2.719583 -1.5802367 -4.594869 2.0828831 9.109198 -2.4307652 -0.28809944 -3.4450684 0.59091806 -2.1010115 -1.5054263 2.3327167 5.4306793 -3.3379147 1.4054989 0.26844704 0.939292 6.7642655 -1.3679702 5.134189 -0.58013594 1.5239853 4.7523875 -4.156048 -4.176708 9.897924 -1.423645 -1.1699913 2.5928886 4.165154 1.671659 -1.7775667 -2.6964405 -0.51885456 -3.0220408 -1.2592325 4.7216125 -2.1517994 -0.81361824 8.88738 3.6997254 4.577036 -3.5563223 -1.3229265 0.9941367 6.5145664 1.0560424 -4.6240244 2.6484594 -3.8870423 9.201287 -3.595934 2.535495 -0.085406005 -3.7855873 2.0347881 -3.816008 2.8558648 -0.43989268 1.1899549 -2.9652436 -1.4827086 2.537963 -7.598313 -6.477236 1.3708197 4.237027 3.9701238 -3.2308967 -4.650793 -2.8754046 3.892345 -3.33075 2.7605138 2.9055574 -1.4740657 6.5827775 -4.496802 -1.0763849 -2.621205 4.974634 5.4927692 0.45519447 2.9368415 -3.2508256 -2.7779727 5.678849 -7.0321608 6.494015 -0.12467399 -1.6520376 5.412783 0.06707874 1.3269649 -8.690202 2.1544275 8.86085 2.9623148 3.7927232 2.6268928 5.9329724 5.4636893 -2.282875 -1.9393007 0.55427104 3.5113144 0.1946182 -2.7170727 -4.7856355 4.050863 -3.1623218 -1.4735726 -3.194825 -0.33273044 -6.393764 2.9308808 3.9227016 -1.7950078 3.8328972 2.9269679 2.6197357 -3.9846456 -3.2686381 1.9103029 -4.199772 -2.987531 -6.6755958 0.08598943 8.802651 2.9649253 -4.095626 -3.4576638 -1.093323 3.0383298 1.6447551 -0.31315884 -3.3027103 -1.3020159 -0.6554975 4.243771 -0.15079716 4.176508 -3.8877165 2.7332397 -6.1408067 -0.90103793 2.7716951 -1.7282354 -3.2233245 1.1824219 2.6400852 -0.28327683 4.5043964 3.3858895 2.2693522 -3.070293 0.91050553 0.6425363 5.603173 -1.8352246 2.484016 3.9341607 2.0538657 -0.34858957 2.5715656 6.8098035 3.12069 1.5672598 3.3519738 -1.7914367 2.3986523 3.4134085 1.7299185 -1.6593341 -2.6808138 -5.742912 1.225776 1.0860507 1.75299 -3.209609 1.0798206 2.1423342 3.1327283 -4.2177105 -2.6480005 0.47554496 -1.2902744 -5.659214 -1.9781135 -1.3231778 0.567484 3.9485562 -0.15887253 -0.96695054 4.841417 -0.76098686 0.81387156 2.478625 1.5208715 -0.64158237 -1.7185597 -7.1263027 -3.5408456 -3.328344 -6.279456 0.66079557 -3.552131 -2.422002 0.1950663 3.158295 -2.9318683 -4.968497 3.294084 2.9217956 -1.5818889 2.6614048 1.3275175 5.2147417 4.2174697 -3.88877 1.0578848 -0.31396714 -6.2617207 1.0268347 -2.939642 -1.5049309 -5.516548 -3.289942 2.2345452 -1.7268572 3.8604047 0.22309256 -0.20414269 -1.352644 -2.144509 6.890026 4.120038 -1.8734213 -0.6178164 1.6799755 -2.597697 -4.428191 -10.294731 -3.7489567 -2.7481627 2.4318914 -0.21811809 -4.8012967 -9.089261 -1.415866 6.8251977 3.0887403 1.1938715 -1.51461 9.007777 3.19621 -2.3874054 -8.726933 2.8774452 -3.8637486 -0.039841793 6.000741	Arbusculin A is a sesquiterpene lactone isolated from Saussureae Radix and has been shown to exhibit inhibitory activity against melanogenesis. It has a role as a melanin synthesis inhibitor and a metabolite. It is an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol.
5460210	0.434035 1.6817865 0.3460966 -1.9083724 -1.3749013 -2.5310848 -0.6394856 2.5198686 -1.8748384 2.4689355 2.1880023 -1.8432001 0.63647324 -0.42943463 -0.9361986 -2.5822062 1.0859567 1.3546338 -3.2371154 0.3116942 -2.223038 -2.06478 -1.5484474 -3.4009113 -1.2658634 2.1711123 1.3100898 3.5559475 -1.3167596 -2.9147472 -1.5268666 -2.903282 0.263283 2.7685454 3.113054 2.49116 -0.19681355 3.9144716 -0.3522054 3.616407 -0.8607193 -2.733652 0.47173753 -0.41727665 -3.3758519 1.8177636 0.24383786 0.19290373 -1.4691623 1.2249805 2.9533362 0.5917529 2.8723292 2.161848 1.5466303 -0.8931778 -0.043887094 -1.3194011 -0.46579984 -0.5296111 0.24582618 -2.0187497 -0.02579771 2.6696432 0.032157272 0.7683895 0.92530334 -0.034609504 2.5154018 -2.1368523 1.4787565 1.2681993 -2.0949144 0.48787177 -1.7850815 -0.33221647 -1.2095534 0.73965454 0.42312795 1.1791327 -2.100275 -2.4786065 -0.10325983 1.4237714 0.40528417 -0.36588404 -0.27930054 1.6732757 1.2265291 -1.084025 -0.18680969 2.877356 1.4325022 0.43908882 -1.0809454 -0.2773705 0.70637053 -0.58970606 0.7275381 0.17822427 1.5619179 0.38490278 -2.0020373 -1.4190162 -3.0790236 0.8797053 -0.12767497 -0.8264117 1.6747367 1.6858675 -2.1565962 0.36646613 -3.5927165 -0.34908634 0.024702229 0.02496174 0.639269 0.7682782 1.2581366 2.9085784 3.7429495 0.27435353 -0.95301914 -0.97483146 0.5895954 -4.406098 2.6456609 3.15703 -0.3338529 1.2776179 3.4464548 -1.8390348 -1.7972435 0.78999877 1.7094631 -0.43666792 1.458672 -0.26101002 5.401655 0.81366515 -1.1492785 0.18151665 0.23257546 3.0685477 3.0688362 -4.2200785 -0.8745761 2.9829838 -2.3223674 0.12708382 0.6673194 -0.0769586 -3.7858562 -0.44829443 -0.31281096 0.51739657 2.615251 1.9064397 4.2471514 -0.5881481 -4.873242 2.411223 -0.85060054 -2.54722 2.0364928 -1.7879591 1.1740224 2.8461647 -2.3743494 1.7220064 0.7936555 2.2846563 0.055089027 0.47207984 -0.40630454 -0.6852481 3.6077788 1.4651593 -1.8419229 -3.6277254 1.8393708 -0.06260733 -1.865101 0.91191214 1.917916 0.3596117 -1.7737134 0.7178534 1.0515327 2.1528616 2.1741652 4.448109 0.044328913 -0.19392647 -1.7938522 1.1502523 1.5650145 2.1392672 1.172325 -0.14269118 -3.4243503 -0.50387347 1.7183828 2.0996883 0.033778787 -1.2934985 0.7960582 1.0841894 1.2659082 0.89431566 -1.2570578 0.5941735 1.2783421 -3.0923266 1.4642398 -2.3596637 -1.9205122 -1.7672839 2.3163698 -0.56412 -0.85241604 2.4235995 -2.3641784 2.278181 -4.5762954 0.7121594 -0.57349354 0.47941828 -2.730202 1.1188865 -0.36183292 0.26275277 -1.8857628 -1.2362418 1.0446683 0.16516781 3.3850074 -1.7018346 -0.9334443 -0.32994193 0.006445773 -0.29425853 0.06546763 -1.1708581 1.0421208 -0.07966968 -0.023189642 1.0044708 -1.584407 2.2651935 3.0279527 0.095773146 -0.43437764 1.4863772 0.3769778 -1.0799191 3.185628 -2.2601097 -1.0896446 -1.4376032 1.2395486 -2.6036615 -0.146159 -1.5596591 0.18745457 1.0870701 0.94982433 -1.2802023 2.821365 -1.0460448 -2.2033172 -0.19407386 2.1140027 2.057909 0.5015154 2.5774934 0.5662122 -0.67783415 0.39438868 -1.5314482 -3.0689185 0.35134238 -1.440535 -1.3946067 2.9809825 0.35463008 0.5146463 -0.8633741 2.5503309 1.8501517 3.707527 0.6499386 1.8073983 -0.46010137 -0.017476127 -1.2703955 0.7911689 0.25340405 2.524048 1.2698319	6-oxohexanoate is a straight-chain fatty acid anion and the conjugate base of 6-oxohexanoic acid, formed by deprotonation of the carboxylic acid group. It is a 6-oxo monocarboxylic acid anion, a straight-chain fatty acid anion, an aldehydic acid anion and an omega-oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 6-oxohexanoic acid.
16064	1.2381938 2.9773364 0.19750431 -4.472149 1.2880934 -4.0229506 -1.156323 3.847071 -3.9802356 2.1457567 2.7623389 -6.9698505 -0.108452864 -1.9978648 -1.262661 -2.5904748 -1.0470024 2.3089237 -6.5131054 0.7187378 -4.357919 -3.7056932 0.6458787 -8.768293 -1.5466238 3.9509575 0.8717212 5.2241178 -3.9023914 -4.216571 0.4988107 -3.27845 -1.0044965 4.7557406 3.9333413 4.672534 -3.1649492 8.941544 -1.6945313 5.4804244 -2.5791612 -4.249268 -0.48961756 -1.0406597 -7.0288377 0.12144077 -1.616467 2.2360873 -0.011040259 5.327383 4.1516395 3.0501382 3.353686 3.8192184 2.6825607 -4.01243 2.020549 -0.41439068 0.5919818 -2.6216474 -0.5660201 -8.056868 2.5416648 8.3879175 3.1855083 0.5177974 0.38627738 -1.0921426 1.6132951 -0.6841595 0.41849875 -0.4829995 -3.4998403 3.9268305 -1.6552119 0.1505614 -0.59729254 3.7399044 1.114824 1.3998778 -5.0135984 -1.8125281 0.44416735 4.8537674 1.9982586 -2.086132 2.190748 2.3317778 7.8476686 -2.928625 1.1837659 3.9704208 2.6342733 -0.2604138 0.8556431 0.31041098 0.10580233 -0.72949463 2.6074512 3.8442755 3.5132582 2.6098328 -3.8700542 -1.8349582 -4.742576 3.144557 -0.6502221 2.2392445 1.0784423 5.8573694 -3.4204998 2.6504056 -5.6371303 -1.3094417 0.77552545 -1.2836447 -0.3983227 3.7481694 3.6423655 5.8251743 6.3958054 2.8516073 -5.0173697 -1.0388515 1.4596851 -7.478665 4.791882 7.269558 -0.68089736 2.9306657 7.58461 -3.5382662 -3.562225 2.8896377 4.451729 -2.2709737 2.0017104 2.1467834 10.05799 -0.8150421 -5.0120816 0.21061221 -0.47814426 3.7839863 7.582601 -9.8582 -3.1523428 6.2485027 -4.5349536 1.767984 1.7886403 -0.6643237 -5.5073104 2.3921032 -2.885789 2.2578707 5.08807 6.8977423 9.080353 -0.3015974 -6.842043 1.3289093 -3.3222175 -4.972906 4.337533 -0.30481842 5.703399 5.1946588 -3.143854 4.397325 2.2346199 6.356581 0.2159381 0.85539556 -1.8483382 0.05719576 9.329362 4.355372 -7.7959046 -9.185958 1.2708554 0.019098267 -4.2349386 1.3179024 5.272015 3.2025557 -2.5774953 0.6877351 4.1976733 6.10759 2.6535187 8.480376 -1.9053547 -0.29968083 -0.5767575 1.3708296 1.622688 4.219769 3.3201208 0.41407907 -4.549492 -0.59833276 1.9722488 3.0201302 0.9535622 -4.8210692 0.8973662 -0.030131226 1.0779165 1.5502895 -1.4567093 -0.055288672 3.1223567 -5.3957953 0.7235053 -0.94218886 -5.2682943 -1.9342078 5.534728 -3.0065482 -2.5223253 4.338662 -2.9522815 4.0477223 -12.116041 1.2006359 -3.5968997 1.8043492 -4.597579 4.7772756 0.3442287 1.6296545 -3.5773282 -3.3292925 1.3499624 0.14399114 7.1384916 0.38901207 -3.568231 0.01260262 -0.50290287 -1.5507253 2.1408937 -1.3110484 3.647018 1.2994738 0.98717767 -1.681457 -3.6791239 3.491613 4.951318 0.10215853 -1.5446649 2.164942 -0.006012395 -2.0874078 4.9451895 -4.379862 -4.0514293 -2.133114 1.3240752 -4.3747754 -0.30864057 -2.9312425 3.1636302 0.92462814 1.194117 -4.7048087 5.2418675 -2.284312 -2.5363562 -2.4846272 0.7781608 2.0173829 1.6778235 6.0817547 -3.1319814 -3.0374274 3.6507664 -2.9230208 -4.3821955 -0.318057 -0.52838063 -1.1327004 5.7560997 1.733039 1.1004256 -0.30758178 4.105618 2.3163621 5.791198 0.9101561 4.7421336 -1.7895557 1.0345539 -7.1184916 2.859702 -0.3234346 3.4558127 4.2134724	3-hydroxytetradecanoic acid is a 3-hydroxy fatty acid that is tetradecanoic (myristic) acid substituted at position 3 by a hydroxy group It has a role as a bacterial metabolite and a human metabolite. It is a 3-hydroxy fatty acid, a long-chain fatty acid and a 3-hydroxy monocarboxylic acid. It derives from a tetradecanoic acid. It is a conjugate acid of a 3-hydroxytetradecanoate.
6928501	-1.2982606 3.2065043 0.21175231 -3.4151006 -1.2932014 -5.9637656 -2.6076636 1.5098951 -3.2165706 1.9154549 3.6033394 -2.1945088 0.18559904 -0.4531065 0.51266557 -2.285847 -0.664014 -0.55938315 -3.5748875 2.310553 -4.0561085 -2.5521202 -1.2346262 -3.838738 -0.4694861 -0.62956417 1.337324 2.597843 -0.65629077 -4.417959 -1.355478 -3.3116133 1.0514864 1.7257913 0.356637 2.925943 1.411309 1.5792217 0.25850886 3.6669698 -2.3566217 1.7650713 1.6467834 -0.7245865 -2.7657368 -0.7374765 2.7272484 -0.33275628 -2.0728958 2.3407137 5.417843 0.7189304 1.4696407 1.7914594 0.8009379 -0.59212065 0.5422653 -1.2059327 -2.5810025 0.24193607 0.4065116 0.16098355 1.4514358 0.9965826 -2.203399 3.4331787 0.9213193 -0.2296392 0.039229676 0.7563066 0.39895046 3.9723113 -3.947686 -0.33271217 -2.968974 -0.9388001 -3.4028609 1.1352415 0.9470112 3.7256114 -1.5522698 -3.3605633 -0.52037615 1.0308231 0.33350357 -2.6787064 0.9234406 0.35257524 3.1057549 1.4347602 -0.9323356 -2.6434693 -1.1437191 3.38505 -1.0174395 1.2363886 0.61706257 -0.63334394 -4.625095 -0.8529772 0.5160602 -1.1247799 -2.9573095 -2.9279063 0.5327507 -0.8442112 -1.7024469 -2.6214895 0.34113115 1.8868709 -1.7139117 -3.7757268 -3.7861116 -0.37806034 3.6013868 -2.5368378 2.8961785 1.8219473 0.733895 2.714105 0.62737405 -1.0966685 -2.5123384 -1.4565623 4.116628 -3.9596083 4.207342 5.303333 0.56324846 0.2789342 3.8986669 1.5152893 -5.799969 3.4920142 3.008481 1.0746055 -1.9569664 -3.2697942 3.7922802 1.1778857 -1.1313841 -0.7504529 0.5096392 3.917255 7.4100676 -5.2743683 0.08191894 1.8339101 -2.6914973 0.57413995 3.2678018 -2.585109 -6.265792 1.169444 0.6652396 -0.62772006 3.0549197 -0.2553311 2.2705116 -3.8815439 -3.4942708 -0.19887507 -2.2024703 -3.0443194 1.50192 -3.2590005 6.725064 2.5436242 -3.6470053 -0.90453243 -0.4906928 0.6708053 3.233783 0.9272463 1.8444717 -3.3197634 4.9558563 3.061718 -4.264229 -4.053005 5.080066 0.105086304 -3.386912 1.5032536 1.6637383 0.8039731 -4.646736 2.0023053 -0.15842931 1.0846562 5.027137 0.94513893 0.82521 -2.4825168 -3.5008414 -0.7677599 3.3055756 1.3406335 -0.09997113 -0.7181872 -2.0519154 -4.2235656 1.3442551 3.5853806 -0.11063357 -0.5167405 2.5678413 0.20325589 3.3557165 2.6155453 -0.03227143 1.8674558 0.05710141 0.7798895 3.0245626 1.6719297 -3.9829333 0.29721677 0.53805166 -0.26619023 1.9274758 -1.2880137 -3.9725924 -0.7781886 -5.464904 0.694031 2.4290533 0.5733136 -2.4453697 0.86718833 0.50903016 4.7104793 -1.2996659 -1.288896 0.38291487 0.52692014 -0.7931564 -0.61760503 -0.6448445 -0.43302593 2.0082185 -0.779503 -1.5901389 -0.9469203 0.22036661 -2.4753618 0.8475934 0.6626 -3.672463 1.6609774 2.6308403 4.2792277 1.4169906 0.59944355 -2.9560258 0.24873209 3.3080208 -2.2519248 1.3272613 -2.3408468 -0.46477497 -2.3662775 -2.174545 0.73783547 -2.6340294 -0.34019136 -1.3150536 2.0876534 2.962055 0.11064861 0.29206187 -0.73272777 2.2268229 5.7151365 5.75637 -2.289943 1.5944202 2.0847325 -1.3264583 0.012880877 -4.649482 -2.4899156 -2.354525 2.8790934 3.3386238 -1.3557082 2.5617433 0.052455023 2.8240032 -0.66655093 5.467925 0.18812978 4.01763 -2.9554605 -0.22627756 -4.3008113 -0.68459755 0.4213771 2.696831 2.0518403	N-acetyl-L-alpha-phenylglycinate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alpha-phenylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-L-alpha-phenylglycine.
54680692	-1.470054 5.132522 -1.8011127 -3.0946093 -0.10863693 -6.343977 -7.6314526 3.2728086 -5.439437 2.5582 7.108252 -6.7975945 0.075699665 8.165742 4.286348 -2.9545825 2.9475098 0.33931887 -9.46057 3.1165211 -5.0747557 -2.6997936 1.0231718 -4.94842 1.257171 -1.881131 -1.6182177 7.2120175 -1.7966663 -4.8314342 -2.0925925 -3.1899245 1.9088846 1.6505475 0.7154396 4.453864 2.1323032 2.338814 0.02852007 0.534825 -2.4945333 0.93605816 1.4898254 -5.1583285 -1.8225392 -1.9281777 7.308126 -3.0655162 0.2954223 4.2342086 6.638013 1.1465127 2.493377 3.2565136 -4.0850058 -0.74149 -3.4536889 -5.549546 -5.1721735 -0.3669087 -2.085209 -1.5794474 -0.09740254 2.7024133 -0.48125988 2.9204628 -0.3960269 1.0411475 -1.53146 3.0911481 -0.015921175 1.4119694 -1.8565922 0.92211276 -2.1637294 -2.304975 -3.6357791 8.732251 4.9810734 6.971138 1.3704429 -3.146565 1.5956209 1.0090128 -2.0980668 -1.9783711 2.0838223 -3.3580914 8.412152 -1.0162177 -0.009175006 -7.207235 -0.8529674 0.28552204 0.92141324 2.4806728 -1.4762765 0.94933116 -6.370535 -0.32889718 -2.7409449 -4.5373917 -5.8353777 -3.224227 3.4736536 1.612471 0.6357868 -2.700812 1.7882892 -1.4827093 -3.2785165 -4.798048 -4.916842 -1.8219769 6.012289 -3.5600648 2.6803732 0.9815116 1.4186553 6.7327433 2.2685516 0.13196257 -5.8225117 -1.8572706 8.0166445 -6.632713 3.3823051 5.7652335 -0.71789527 0.14818767 6.356751 0.83183455 -7.616461 2.5116193 6.6657743 3.1804492 -3.3021889 -6.3775797 0.08837369 4.6275177 -3.205508 -1.1258905 -1.1859931 5.775409 10.859918 -5.260289 -0.1161973 0.8286922 -5.9527335 0.13525198 8.763533 -5.5597806 -14.09024 3.1845617 -2.0270324 -0.70471936 3.216422 0.1408273 0.26179987 -8.337026 -0.93512285 0.1677806 -2.910023 -4.747866 6.381361 -2.1181827 10.802899 4.5043225 -2.7199235 -4.1791987 -0.9838191 0.94444895 5.6687593 -0.7006217 1.7638338 -2.6806 5.343355 -0.7420728 -6.737876 -1.3806437 7.257586 -1.120593 -6.7143884 -1.4130405 3.656832 0.7296064 -7.405058 3.9432652 -1.0184276 0.45215344 5.9918365 -0.57568204 -1.1038833 -2.2498977 -5.5204287 -2.5419667 4.802428 0.17848605 -2.1334841 -0.70473135 1.12711 -9.530269 1.8956949 4.21102 0.9989534 0.0018378347 1.1565022 -2.9601974 6.22144 2.4131317 -1.5718863 6.632826 1.2487944 1.2578521 3.9982595 1.1040204 -2.3454807 3.4882612 -1.7627863 -3.9120378 1.4875705 -7.9337196 -5.1585355 -3.3209264 -8.199551 0.91717273 7.1778755 -2.396688 0.9292157 -2.9964554 3.7111342 8.625371 3.4083533 -1.1114943 -2.374436 -1.2257082 -2.3366516 0.44857416 0.16266577 -2.416095 -0.24984956 -5.746904 -4.132345 -0.3629532 0.9632576 -1.8490187 2.978102 -0.33523104 -5.9145403 2.4035487 1.5748049 6.184712 4.1604185 -1.3822279 -4.0445914 -1.1463842 4.124577 -3.4447196 0.5916499 -6.5425506 -0.10897586 -3.2934535 -4.962783 3.8304384 -5.074008 -0.30617517 -2.4502666 0.873981 2.0231411 5.488102 4.1665416 -3.9153275 0.52052087 8.301464 10.351673 -2.6726954 4.007344 5.7793584 1.0124316 -1.9924104 -8.937415 -6.8957753 -5.297281 8.044895 4.787178 -1.9572417 4.3573484 -0.6707839 5.949569 0.72355205 2.3905137 2.580593 6.4218926 -3.5756688 2.285481 -4.419894 1.4160441 0.525963 0.44415855 3.8090515	Phenprocoumon is a hydroxycoumarin that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenylpropyl group. It has a role as an anticoagulant and an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor.
76551	-0.026751585 1.550026 -0.94627833 -1.9630578 -2.0212736 -3.5359058 -1.1950111 -0.01871626 -2.3789861 0.37345546 2.1495242 -4.931325 0.66667324 0.19541647 -1.2926834 -0.9729403 -0.9565654 -1.1616199 -4.2685986 2.0385664 -3.0739675 -2.5218854 -0.33803606 -2.4731264 -1.6878757 0.73076576 0.052101195 2.1336577 -1.0949521 -2.1660619 0.72688913 -2.138052 -0.8239365 3.0120869 2.5901654 1.393014 -1.7555025 1.6579996 0.3105682 2.7428427 -1.1194811 -0.18246655 -1.3434644 -1.587757 -2.8728652 -0.5756642 -0.3824409 0.80337507 -0.7031757 3.0394967 2.1994188 1.0366101 -0.5621365 1.8013874 0.98936 0.45282775 1.0282322 0.46135175 -0.7019407 -2.1227431 -1.178618 -3.5518441 2.3772624 4.6777024 -1.3593588 1.328783 2.7714617 1.8368056 -0.57802665 0.43647048 -0.045683295 2.1777854 -3.1076577 -1.3991487 -0.8620087 -0.5680665 -1.4766037 1.5035839 0.16647393 2.5768301 -2.0291154 0.024006736 -0.8459083 3.2440224 1.6603577 -2.277749 -0.110687345 0.5960984 3.6995797 -0.39736107 -0.43648708 -0.48573387 -0.9191764 0.9020263 -0.46832183 2.8790736 -0.015118912 1.2232215 -1.6130753 0.19470829 1.649301 -0.14092924 -1.1288645 -1.0074272 -0.46020842 -1.0477993 -1.0352852 0.99142164 -1.5499843 0.9895327 -0.66354734 -2.666268 -3.1277192 -0.23604444 0.5543475 -0.25498307 1.2944832 2.7270315 1.6410342 2.2700424 0.7235259 0.45711625 -2.1831052 0.32719374 0.72585094 -1.7429422 3.4635787 3.5893538 -0.51772153 -0.5502811 4.0587583 0.14424644 -2.6569 1.80748 2.4452264 -0.4990483 -0.58952427 0.8590542 4.984796 -0.6566491 -1.2708857 -0.50235385 -1.1630645 1.3175523 3.4693692 -4.3705006 -1.3170226 1.5278624 -0.88342154 0.5577616 -0.7314656 -0.70724237 -3.901743 1.4048259 0.6795802 0.06136729 2.4188507 2.0494907 2.0970669 -1.2370305 -2.206631 0.23530406 -0.6902809 -2.7419498 0.44331712 -1.6735848 4.0505247 2.1904387 -1.5554035 -0.2243917 -1.0102172 3.3516858 0.547075 1.2067751 -1.5281526 -0.9455042 4.6077366 3.4471302 -3.336369 -4.9408336 1.5322808 -0.78463817 -2.625612 0.69717723 3.214352 1.0595658 -1.5594176 0.4641656 2.1134477 2.4990952 2.095841 2.6369116 0.87490547 -2.0297663 0.41331404 -0.20653875 1.8168496 1.2332999 0.49697372 -0.99028003 -1.0837587 0.15018055 1.1975031 1.5790255 -0.35582125 -0.71867585 1.5448052 0.21387222 1.8205097 1.1187441 1.008773 -0.56588984 0.34521896 0.63119024 1.3053454 1.423204 -1.987394 -0.33563763 1.7852598 -0.076188445 -1.0723093 -0.08443637 -1.9366429 1.7411684 -5.204611 0.6596478 -2.0821707 0.97665703 -2.4827747 2.1428936 0.9469913 2.4499536 -1.973894 -1.8169742 2.1017735 0.7371005 1.7861978 -0.54441386 -0.8184543 -0.8324138 -1.0833441 1.2047256 1.5670041 0.20326841 0.45822668 -1.3649142 -0.949679 -1.347205 -2.2014737 -0.3247518 1.9846872 0.88707495 -1.1988997 1.2524332 -0.53352654 0.0497343 1.0338764 -0.53035015 0.26886606 0.8285055 0.2437345 -1.2315456 -0.75517327 -0.118603334 1.2765055 1.1294379 2.0379581 0.25282764 2.144505 -1.2046548 -0.18353203 -1.5454402 0.04972413 0.20664276 2.2760007 -0.29979953 0.19194196 -0.14431812 0.35940424 -1.3389714 -1.8756907 -0.024669886 0.24396272 1.8918619 3.139791 -0.02814741 0.32111713 0.5244225 1.0002066 -0.28115007 3.943268 -0.905511 1.9952254 -3.3143215 -1.6172199 -3.590081 -0.89013064 -0.016750764 0.46270016 1.4661597	D-isoleucine is the D-enantiomer of isoleucine. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is an isoleucine and a D-alpha-amino acid. It is a conjugate base of a D-isoleucinium. It is a conjugate acid of a D-isoleucinate. It is an enantiomer of a L-isoleucine.
91825565	4.4076653 9.101468 -0.6765287 -5.0402474 -12.032796 -12.990239 -9.119395 -1.8335309 2.8082197 13.76077 13.218045 -8.202493 0.86912346 11.817826 4.335056 -2.4771163 21.15268 -3.0730314 -21.021051 6.7119293 -1.1952497 -17.995447 -8.76217 -4.043249 -13.848503 -1.8012269 4.1174703 23.339352 -4.5493655 -10.561565 0.87062556 -2.5811644 -1.5295305 12.930134 14.987144 3.0283194 0.07826048 10.605889 -3.4372475 1.5114161 -5.8372197 8.862787 12.428944 -10.496998 -2.2358775 -11.30338 2.9599614 -2.7158618 -2.2892368 10.46596 14.342728 -6.8143153 10.318781 2.1638634 6.773817 13.789765 -7.5933595 4.6524096 -3.923316 -2.2957585 9.449123 -11.761992 -6.410882 23.322569 -5.507073 -1.9354436 9.854854 7.2999997 8.335651 -0.8913648 -7.099079 5.474481 -14.610416 4.0245857 4.3930864 -3.4295404 -13.637568 20.295183 6.656525 11.9472685 -4.006464 -3.3551824 1.3173331 12.5015 3.420977 -8.819241 4.083451 -5.4618816 19.437908 -6.2146125 1.4315519 -2.6775928 -0.74735034 6.3833027 -4.2142763 6.8463244 6.9798007 7.636458 -2.9594712 -4.6837764 4.5211425 -15.112929 -13.0890665 -2.2230787 8.906501 7.647132 -5.7862415 -14.799234 -1.6514162 11.594928 -8.803025 2.683013 -5.686285 -7.171704 12.22637 -5.7910213 -1.6230364 -0.005619079 6.343539 11.237308 3.0951443 1.441483 -4.416232 -4.9194593 11.207175 -20.769144 17.128538 5.484727 -3.4667084 15.642565 3.8631816 -0.10609938 -14.956968 10.988371 17.546867 6.005819 3.0551074 4.050337 15.990465 14.62841 -8.782729 -2.818255 -3.9415035 5.3037004 11.81891 -18.624632 -8.939109 8.626136 -11.925521 -2.0658615 -1.5381786 -2.013957 -18.988743 7.91642 5.6438437 0.13180158 8.201852 9.344243 13.521575 -11.773262 -12.481573 6.486866 -5.3562956 -7.8756485 -8.746698 1.5120224 24.57839 13.269535 -18.432077 -7.250885 3.9772148 14.915907 5.1170087 4.1446295 -5.745838 -6.560747 7.3833466 15.886734 -4.098512 3.735868 -3.233069 1.1789923 -17.618813 -2.5058916 3.576387 -3.257514 -12.957424 5.7047653 3.9338002 2.0324807 8.8909855 5.439178 6.100988 -5.7177367 7.8256226 1.3545303 19.389748 -2.9685454 2.8222613 7.5003037 -2.119256 -2.33059 6.413973 16.467508 2.6614246 3.0018256 7.9099526 0.7672852 9.2974415 10.205264 3.5439146 -0.86044437 -3.5751975 -14.228543 4.711853 5.529949 -1.5685079 -0.010899246 5.966792 5.9765673 6.2932506 -9.728874 -7.5036163 3.2751498 -8.903057 -8.856743 0.902575 4.008212 2.9956813 6.703502 7.851901 7.53869 3.9837081 -4.1229334 -0.08075833 4.2454343 2.659169 -1.5804979 -8.380664 -14.403315 -4.146103 2.629354 -8.918469 0.80154634 -4.9987545 -5.2031574 -3.8768218 3.8557937 -8.47118 -6.711148 6.6184254 6.4593287 -5.9178925 0.48184192 -1.2876616 9.352675 2.8343558 -6.7396436 2.16483 2.3024616 -9.2537 -2.8760827 -5.3063836 -1.7493714 -6.560047 -3.59804 0.35969564 0.5938616 6.438148 -1.7314649 0.9339847 -8.781124 -0.94046926 15.159108 11.413374 -2.4618626 -4.4989614 6.489209 -1.2894403 -4.0175014 -25.173649 -2.586406 -8.032046 6.810373 3.9912078 -8.493305 -9.069789 -2.4853017 18.101074 5.834258 10.83621 -2.1683898 24.19929 1.9912333 -5.919731 -21.856346 5.5810037 -1.0563034 4.6956043 14.709739	Trichagmalin F is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester and an enoate ester. It derives from a tiglic acid and a 2-hydroxyisobutyric acid.
56927745	-0.5824508 4.2998323 -0.25318426 -6.27425 1.9591913 -7.149772 -3.3530312 3.0513322 -6.1327257 2.0461435 6.4519315 -6.8796234 2.5005558 -0.4946565 0.59509224 -3.2002828 -0.8812112 -0.30703408 -7.922169 3.787141 -6.678585 -4.922675 -0.205355 -8.0322485 -0.7051965 1.5776857 2.832508 4.4453044 -3.7597563 -6.006529 0.09273702 -3.700153 0.56019914 5.5508533 1.5881962 4.813966 0.40374455 4.2722588 -1.0610584 5.984683 -3.3485088 -0.07604485 0.22766323 -2.363691 -6.28976 -1.6125017 3.617075 -0.09889587 -1.6118686 5.217501 6.156751 3.2056332 0.8603601 2.658317 1.0319226 -1.2737378 2.0777218 -1.3532428 -1.3816148 -1.8820869 -2.3193526 -2.8070192 4.4808087 3.7191942 -2.1863918 2.4170535 2.481722 0.8175987 -1.7164092 2.0526795 0.14040843 3.917408 -4.73949 1.0615016 -3.0406985 -0.960076 -4.077091 2.0890305 3.121478 6.0434046 -3.8306606 -4.177057 -1.6545525 3.5224054 2.334952 -3.1803417 0.78492355 1.502639 7.3739495 -1.1268976 -1.0510019 -2.3012383 -1.4197023 4.284255 0.33219525 1.8899786 1.0860142 -0.1223906 -4.5187273 2.1599221 1.7482215 0.056198925 -3.9755423 -2.3360999 1.7724824 -0.8403103 -1.8292248 -1.7890799 -0.66759527 4.1020746 -5.3233795 -5.094928 -5.9025574 -0.14248177 4.3891335 -2.477163 3.4128275 3.0056508 0.74877864 5.312252 2.67117 -1.1212482 -5.003449 -1.3861583 5.269982 -7.018875 6.2703586 7.7490206 0.3915577 2.895394 8.273874 0.4611596 -6.7342997 4.359294 5.4490194 -0.3515976 -2.9210877 -2.0572243 7.4397664 1.1635393 -1.5976386 -2.125917 0.79532415 4.3321724 9.56684 -8.884656 -1.3108273 4.076442 -6.4735885 0.76784927 4.9306126 -2.6889257 -6.2302237 3.6335886 -2.166717 0.00095653534 5.0872083 2.6743226 3.6089451 -6.139473 -4.567727 -1.2306863 -3.394168 -5.0126786 4.861407 -4.2339425 10.087383 4.064816 -4.186168 -1.8834473 -2.0734918 3.837563 3.1763182 1.2849722 0.6088017 -3.316823 8.715592 4.6906714 -9.205215 -7.3268123 6.358355 -1.1268451 -5.00566 1.4492321 5.587023 2.280256 -3.6560752 0.9888404 1.5958103 3.767387 5.945285 3.4482658 0.65773773 -2.922919 -3.9325304 -0.49330577 4.4014463 2.05638 0.51883245 -1.4538755 -2.3309116 -6.931761 2.6752875 4.3548875 -0.32122266 -1.6387817 2.8513868 1.1439779 4.8323727 3.3330264 0.414613 1.8596116 1.4862254 -0.6760161 2.3654768 3.4642203 -5.4371204 1.6941462 1.7386001 -1.4626635 1.2915965 -0.51534086 -5.418447 0.6329238 -9.173159 1.3947273 0.22249465 1.0753443 -4.2886877 1.7936436 1.3222876 5.972665 -4.319042 -3.9375644 0.6656652 1.890913 1.8523922 0.1511011 0.19752839 -0.26957244 2.6043458 -0.0561848 0.33876815 -0.57058865 1.6690364 -2.6126206 0.8572714 -1.2922252 -4.2940435 3.3067477 5.375905 4.6683574 0.43383837 1.7744449 -4.156374 0.10243051 5.2580967 -2.9882836 1.1495199 -2.5756023 0.44965568 -4.4091825 -4.116678 0.40636554 -0.4825878 0.01277478 1.7711474 3.2129025 5.3080173 -0.2597196 -0.07152656 -1.8753304 1.049072 5.107006 7.2553306 -3.4990406 0.721256 2.533035 0.22128484 -0.5399231 -5.8362823 -3.3771212 -2.7940466 5.298207 6.463968 -0.5306285 2.667884 0.95414877 4.2700367 -1.186579 7.243319 -0.48966694 5.731171 -2.8637068 -0.72834146 -7.316226 1.5968385 0.6695874 2.7456827 3.2683303	N(2)-[(R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-alaninamide is a dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-alanine derivative.
70678982	0.9867139 6.7463346 2.2984877 -1.6205665 -0.3655969 -11.360496 0.38385355 1.9131253 5.8288546 4.3975725 3.459639 -4.038001 -3.344461 5.981696 3.5757709 -2.7470033 3.2788043 -3.3912435 -14.79952 4.7907453 -3.387054 -9.009646 -6.9222255 -4.3379855 -6.9478073 -0.15460046 1.0264349 6.8253446 -0.63923204 -4.098736 0.08038132 -0.5072768 1.447225 4.459637 11.668599 1.4692984 -0.931056 5.6721535 0.8014217 -1.4436682 -4.957707 2.088648 -1.5196736 -3.1924243 -3.776819 1.374819 1.4483804 2.305337 -0.60146207 9.027272 7.431638 -3.3454678 6.37042 2.5885727 9.105056 -1.3863748 -2.396353 2.1021926 -4.154425 -3.5743797 3.3673623 -4.553887 1.7047223 5.6374426 -3.8126326 1.0092716 2.9715524 0.24718577 2.0232232 -3.8618438 1.7699639 4.412143 -7.950385 3.1266806 0.04730969 -1.4853683 -10.416663 6.202044 0.05769682 -0.568632 -4.7920823 -4.2626386 -3.591184 0.69221073 1.7718835 -0.5754062 6.5394316 1.1290386 4.9917445 -1.9229352 -1.0924289 -0.2331736 2.3106062 0.9998894 -2.0565662 -1.2478422 7.869955 0.8449975 2.5115638 -2.1243317 6.4292326 0.6178651 -7.9919457 -1.4939221 1.8729793 1.7460724 0.011261329 -0.25643212 3.020174 4.006906 -5.578623 1.484413 -0.7217653 -1.755456 7.7176104 -4.331317 -3.2960024 1.8228766 6.3146186 5.5080233 7.4656887 1.3462238 -5.988822 -0.039162636 3.1413655 -12.884498 10.151372 6.871496 -5.452907 7.022201 1.2991728 2.167642 -8.664402 8.799462 12.794466 1.9581501 4.586358 0.009639025 11.9037075 9.036482 -4.615808 -0.72488135 0.07679579 3.6712286 13.099132 -8.878148 -3.1895757 10.0765 -9.704157 2.2962012 4.409371 2.3016133 -9.606523 1.8686643 1.5158329 3.2270947 9.981412 8.935731 12.159716 -4.296397 -10.514583 2.0134678 -6.1411037 -2.8205292 3.3325958 -2.4859586 14.100513 5.19898 -7.742407 0.5698782 6.2098904 9.529323 3.8405414 -1.5183804 -3.1842792 -1.1487707 10.046754 7.7084537 0.3016938 -1.1880734 -5.054294 1.3740456 -7.0208406 -0.95477533 2.348662 -1.5955089 1.6666896 -3.9465694 0.84168047 -1.3713378 3.7380154 6.790717 2.5732627 1.6623257 -0.56055176 3.8798199 3.1519096 -0.27500075 -0.93663114 1.9579802 -1.2526808 -1.1731405 4.286609 8.444594 3.570191 0.924133 -0.7756688 -0.9376919 1.704962 5.9735665 -0.41597164 -0.7404188 -4.572322 -2.8540263 -2.583002 3.4238143 0.3735276 1.4976858 6.0314493 -2.4604034 -2.0573294 -0.0857735 -1.7129356 5.1948886 -3.6011052 -4.420187 -5.089408 0.7931584 2.2372668 1.444367 0.35963482 3.2602565 0.19865519 -0.5662515 -0.20302111 -0.042740263 6.840223 -2.1962314 -7.3761344 -4.744297 -0.8927826 0.27027082 -0.45555502 -3.0547335 5.316597 2.0775065 0.11283103 -2.3055744 -0.8953981 0.25171638 1.6447316 1.8082879 -1.7100188 1.8835903 3.9072907 4.111316 -0.13014886 -9.008406 -3.3471596 1.1893452 -3.9208727 -4.3235235 1.0431892 -1.035933 2.110742 -0.8392348 4.1391225 2.9879088 4.7570877 -1.4270498 -0.59187365 1.1497034 2.4538538 -0.7326114 8.578684 8.775833 -0.33772546 -4.991316 4.104749 3.9614625 -0.038363338 -0.8868553 -3.370429 -1.0675149 5.74841 -5.3701954 -1.9942861 -3.2711973 7.018814 2.204575 4.1968694 -1.7232416 9.106095 -1.0414121 2.3720915 -7.7199597 -3.0107436 0.36150783 4.3490095 3.6831913	Polyprenyl D-glucosyl phosphate(1-) is an organophosphate oxoanion that is the conjugate base of polyprenyl D-glucosyl phosphate, obtained by deprotonation of the phosphate group; major structure at pH 7.3. It is a conjugate base of a polyprenyl D-glucosyl phosphate.
9548780	1.0994121 3.1683552 0.34064144 0.27466655 -1.8263952 -2.699448 -0.3751038 -0.086262904 0.5785454 3.0054069 3.482362 -2.208041 0.13056982 2.1100948 1.9354787 -1.989253 0.33043316 -0.98353213 -3.3995457 2.3336866 -1.8116034 -1.7695818 -3.4163973 0.50842977 -2.6166282 1.7035887 -1.1285115 0.36072335 -0.28182313 -1.6614311 -1.2317438 -0.3930452 1.2822791 2.780822 2.9659374 0.9371856 -0.8371108 0.8570087 1.1484622 1.1856947 -2.3363714 -1.5034792 0.95180136 0.55028844 -0.6099375 2.3936605 1.9010657 -0.9700673 -2.8833492 -0.82765234 2.5988538 -1.1961648 1.7247012 1.5766844 2.4241798 2.6876745 -0.45528087 1.5848714 -1.1775268 -0.6659185 2.4879305 -2.7177684 -0.009654604 0.99119145 -0.14325163 -0.10564953 0.37966773 0.36200607 -2.0882545 0.19826823 1.6260676 -0.33807582 -2.149487 -0.6290059 -0.3297117 -1.0575838 0.5275921 0.14080384 0.23674229 0.8398947 0.22924711 -1.9813807 -1.1438811 1.6595811 -0.7200367 -1.121771 0.96754766 1.5337584 1.1182604 0.6734206 0.13788228 -1.0477493 -0.11413321 -0.7372257 -0.17909643 1.132513 2.2428663 -0.28258258 -0.7253077 0.4586567 2.4405284 -0.44550738 -2.5447612 0.45030108 0.6027969 -0.07381755 -0.19159499 2.61267 0.9113216 1.571655 -1.8562812 1.3320457 1.5734937 -0.9159047 1.6614074 0.7408421 -1.7013972 -2.3796144 1.4437436 1.258678 1.5915205 -0.23571104 -2.7151234 -0.36790076 -0.2642678 -0.30027553 0.8643156 0.4573767 -0.62939596 1.4989562 -1.3011149 0.35217646 -1.0140723 -0.9152798 2.4812696 0.27617824 2.977739 0.27864856 3.536607 -0.4259798 -0.7954833 0.8957195 2.370441 0.7453796 2.5249763 -1.2344201 -2.2680972 2.6423883 0.09809696 0.020879239 0.34566766 -0.83081186 -2.4611402 -0.35227653 -0.06574124 1.2713381 2.4301162 1.7743812 0.7656724 1.2140732 0.36428356 0.88048464 -1.9368404 1.2560912 0.9219201 -1.1338375 4.252681 0.91253614 -0.94203424 -0.019894168 0.89634395 1.0141691 0.5240356 -0.8862955 0.38370323 0.457985 2.7017572 1.7616587 0.6685871 0.71033514 -2.0081925 0.34928253 -1.8179841 -1.3319618 -0.52194595 -0.2932397 -1.2659584 0.47086075 1.6348188 -0.550661 2.1200595 3.145089 0.29314926 0.2566044 -0.55760926 2.6989095 2.1177034 -1.3188486 1.1793245 -0.36311713 -0.26874638 0.0077732876 2.4165695 2.2553399 0.05775406 -1.0126444 0.6768838 -0.015787462 1.6403706 1.7594688 0.33120626 2.012429 -0.2524861 0.41164085 1.5465715 -0.08251694 -1.164778 1.623205 1.8076578 0.6094186 0.8018654 -2.6747408 0.53909343 1.4708766 -1.1453861 -2.9151258 0.2381657 -1.2265651 0.7765546 -0.13369812 0.24257833 1.1677818 0.677481 0.98203546 1.1715417 -0.69314504 0.025072806 -0.34482533 -0.22442022 -1.5735874 0.001616735 -1.0678201 -1.144027 1.1716862 -0.3479554 -0.425558 0.36040843 -0.01575778 -0.90984976 0.07111051 0.92807984 1.4261657 0.87499607 3.285426 1.6420159 0.14284524 -0.3056294 -0.90105397 -0.45016903 -0.001648888 0.12765588 -0.103095934 -1.2340374 0.58230996 0.30295658 -1.4889995 2.0970085 0.50637 2.7560368 -0.19315913 0.3900795 1.8047658 -0.011797331 1.3115013 2.0980368 0.86437565 1.7758085 0.8418381 0.22243267 -0.61261904 1.2275897 -0.87776875 -1.4094145 -0.25306275 3.5475533 -1.7097763 -2.0886133 0.8938936 0.82723784 1.7441353 2.9481091 -0.96764135 2.2266207 -1.721013 0.4048457 -1.7091616 -1.1593874 1.23821 4.166952 -0.86557204	Orthotellurate(1-) is a monovalent inorganic anion that consists of orthotelluric acid where one of the six OH groups has been deprotonated. It is an orthotellurate ion and a monovalent inorganic anion. It is a conjugate base of an orthotelluric acid. It is a conjugate acid of an orthotellurate(2-).
135886624	-1.0854137 6.326607 -3.0463479 -1.3395901 -0.57416254 -4.381032 -4.6999803 4.458662 2.0384257 1.4461459 4.6667514 -9.410923 -0.24881312 10.742143 0.3300265 -2.6643686 1.392222 -0.09080918 -11.281576 2.5090384 -5.3744955 -3.3972807 -3.4898643 -3.3069077 -4.1683507 -1.4035369 -0.51801956 4.946169 -0.39473185 -4.560999 1.68695 -1.1206429 1.3987143 6.22124 5.7305756 3.6091866 0.5264329 1.9829526 0.7439508 -2.3513236 1.1872694 0.13655598 -2.4738643 -3.7449083 -4.762631 -0.3431527 3.099998 0.34283823 3.0730767 2.626128 4.968431 -0.9885438 0.9517939 4.626471 -0.8712331 -2.4016032 1.1479056 -3.9373043 -4.4407206 -3.6390295 -1.5676099 -0.68307495 2.4821997 2.8901076 -2.7911978 -0.5346647 1.1144933 4.524658 -1.5048579 3.0068824 0.4723476 -0.2338296 -5.656274 -2.251506 -2.0688071 0.044997722 -3.029193 6.000374 5.869196 4.7493787 -1.5484731 -4.306404 1.630145 4.850115 -1.5524511 -0.5257334 2.5685713 1.3367758 5.501446 -5.587101 -2.6109946 -2.470738 1.0322267 -0.8968977 -1.667767 3.9666226 0.47272354 0.17396441 -1.2987809 1.3321744 -0.6697606 -2.8414292 -6.18075 0.16418746 2.8796692 -0.79402685 3.1154158 1.6883117 -1.715551 3.6286314 -4.100281 -2.9881682 -3.8358772 -4.2062407 7.4391055 -1.6987852 2.3231857 2.5122166 4.9721384 5.5198326 4.27675 -1.4602876 -8.963141 -1.0762274 4.7455955 -1.9984713 9.824113 3.182095 -0.847855 4.4910526 5.6460896 0.5097179 -8.607944 3.0332606 9.99737 0.23093985 2.315424 -0.019513965 6.4062057 6.5386386 -0.46927515 -3.627849 -1.0519047 6.1356716 6.397061 -1.4196182 -3.2382672 5.8151345 -6.224665 -0.7253488 4.179924 -0.11656003 -14.219594 0.9401329 -2.6204557 -2.4784255 6.4434857 2.9505687 2.197139 -5.7899613 -0.13936186 -0.23973906 -8.411329 -4.149641 3.197409 -6.542818 8.979566 4.0937214 -1.2985282 -1.4423789 -0.7187588 -0.6430721 6.1917214 -3.2663865 1.3367218 -1.7131952 3.7607422 1.2849479 1.0237606 0.56701446 1.3039702 -1.9204279 -0.40183794 -1.8515289 6.547634 -3.5724459 -3.084672 3.295216 2.2063797 -1.2924225 7.7465835 1.9131322 -1.5363477 -2.1682534 -2.4132724 0.46888378 -0.9735856 -3.2441194 -0.8962333 -0.83913946 3.7127428 -4.5389423 2.5943227 3.0246844 1.2389631 3.4844215 1.8629224 -4.6395454 6.336784 1.702194 1.4949466 5.720069 3.7357042 7.828731 3.3428738 4.5692687 2.0243402 4.0507565 -3.717647 -1.6381148 0.1894398 -12.405159 -3.9307377 -0.0139915645 -7.4307313 -2.389531 2.4701428 -5.914933 0.9006548 -3.7305777 -1.3949705 4.27976 -0.5512693 -2.2372234 0.6278208 0.15521944 3.0565698 -0.3422826 3.2578304 -0.10527055 1.0007304 -6.624221 -2.740641 -1.0640635 2.012333 -0.70596075 2.3229885 -0.16292995 -1.3897238 0.4378919 4.9858265 2.0941668 3.306676 2.5496795 -2.8145576 0.9660438 1.7570759 -4.591022 0.6949258 -3.3547058 0.1938099 -3.149902 -5.5020623 3.6238744 -2.6460364 2.0675616 0.18376671 1.0548133 1.7944317 1.778935 3.3519294 -0.08290744 0.053010836 2.3559616 6.9233675 -1.4731834 4.176715 -0.1406319 0.05820025 -2.8888612 -3.3911467 -1.95189 -0.86255926 3.904094 3.338035 -1.967838 -0.49091634 0.056692258 1.2969792 -2.5608885 1.3270954 -0.6737929 6.5436726 -5.143811 -1.1461473 -5.2014737 -0.3862011 2.2238169 -1.7243491 0.8344982	2-amino-6-(1-hydroxypropyl)-8-methylpteridine-4,7(3H,8H)-dione is a member of the class of pteridines that is lpteridine-4,7(3H,8H)-dione carrying additional amino, 1-hydroxypropyl and methyl substituents at positions 2, 6 and 8. It has a role as an animal metabolite. It is a member of pteridines and a secondary alcohol.
5885	4.8130097 21.778063 1.5236756 -1.4998586 8.549978 -28.501272 -4.362491 13.781712 12.03045 9.808719 9.876889 -14.721831 -7.0528383 15.724592 7.793837 -7.1194854 5.604802 -3.5292907 -33.123116 15.061199 -13.815198 -15.06321 -21.634365 -6.429955 -13.6144905 3.3242428 -4.197623 11.568468 -0.6930177 -14.35243 0.92153794 1.9248551 5.949663 8.150857 20.240585 0.73049057 2.361139 13.921598 3.6198702 -5.21542 -15.382657 7.54914 -5.0381374 -6.289853 -12.825666 1.2883992 6.6181793 -0.41401777 -2.2704997 7.546067 17.960293 -6.251685 10.757307 8.022787 16.337843 -5.164071 -6.223125 -3.71696 -13.277518 -8.484189 6.088948 -8.357302 5.8862658 8.8166685 -8.502667 3.4151268 1.8735132 1.9849524 1.7017868 0.99011934 1.5421281 5.1258974 -18.549612 5.179791 -1.2663872 0.55014664 -20.353539 12.002084 2.7356477 8.46519 -2.9511786 -10.670855 -2.2649426 4.2282386 -3.2886171 0.071103245 15.413494 4.581667 10.6957245 -8.069596 -5.383572 -5.3104215 4.3801336 -0.58971155 -6.7595654 -2.2873135 13.580192 -3.050267 1.200969 -3.3566067 9.099143 3.417454 -16.706968 -0.25931358 5.3807545 -1.7758785 7.685933 -3.6446338 5.9220004 14.29604 -10.356131 -0.038542002 -4.5866237 -3.685325 22.023323 -4.341772 1.533973 0.42745847 15.971433 11.262539 17.189625 -3.2096229 -26.640888 1.0825951 11.889876 -22.119127 27.61384 12.768866 -4.169577 15.043631 7.2503185 5.843736 -18.168558 19.288137 30.91762 5.8680224 10.64892 -4.8553214 20.203865 18.710663 0.24654257 -2.0090666 5.8825307 9.549342 27.93658 -12.557927 -6.024017 25.169912 -21.359882 3.8948164 20.403543 1.4712315 -26.234892 -0.9549642 -4.075135 7.3988843 22.089666 15.4234085 20.608006 -10.764475 -11.111597 -0.044747077 -20.43687 -3.8435047 8.517451 -13.31628 37.294796 8.018203 -12.571276 -3.542985 9.4694195 6.1728177 17.105743 -7.271349 1.2513599 -3.4029117 16.720814 4.5538144 5.2944193 2.5453634 -4.6083326 0.37876981 -7.9910297 -8.726222 11.384835 -3.9868004 -1.1840675 -6.538249 -0.11443196 -7.525121 19.364325 5.5921717 2.118483 0.73034555 -7.7694526 5.6041327 2.1644323 -5.455581 -4.548223 -1.5425904 -4.1127076 -12.132786 10.3078985 16.71579 9.476306 5.606624 1.9100329 -5.284863 11.227118 14.770792 2.7472801 4.581747 -3.9247568 6.3838162 -2.2304642 11.626175 0.23696965 9.593405 10.500647 -6.0910873 -3.1889572 -18.029774 -7.511946 5.7217827 -8.801694 -13.22941 -6.846965 -5.3703136 6.893838 -4.902637 0.45305914 11.18676 -0.122120276 0.8083315 -4.571407 0.0048377067 13.699985 -4.6678967 -7.2719483 -6.6089973 1.6962527 -7.453179 -7.733387 -1.8781585 10.500225 -3.036544 2.636258 -6.9101853 -1.0240623 -4.556038 7.7563396 9.058348 4.787373 2.4858932 3.6654844 14.529528 -2.4945533 -21.753302 -6.8219304 -3.8868916 -7.6907334 -6.9409995 -1.3769184 1.2029792 4.085732 -6.0415354 3.2886665 6.315522 2.8777034 -1.2434573 1.2510582 7.6677904 11.749384 -3.5826876 22.667234 8.767578 3.4168954 -10.812911 0.0080823 6.8728867 7.22666 -12.156096 -6.458112 0.47817543 7.9440837 -15.929103 1.2194449 -10.131034 5.75446 -5.81718 7.7770734 -4.86034 14.614065 -6.0092196 6.0196276 -13.333691 -6.536362 4.481999 6.3924713 8.768205	NADP zwitterion is a NADP. It has a role as a fundamental metabolite. It is a conjugate base of a NADP(+).
9568637	4.710796 21.37223 -8.416444 -4.3261743 -3.275376 -13.896247 -19.734482 7.0669127 -7.582053 11.495735 23.130533 -22.672358 2.0463877 18.693771 4.2892494 -8.070181 2.0381315 2.0283797 -18.580032 10.400196 -11.882636 0.45813096 -5.3930645 -8.696904 -7.23177 -4.039447 -4.643525 11.438313 -8.791331 -9.558596 -5.751176 -3.3451014 8.274724 6.6984215 3.6495821 10.243685 1.6311154 6.7891245 2.7751598 6.8315344 -6.18832 -2.137519 -4.549395 -1.7924316 0.3593282 1.8051478 20.486046 -15.8166275 -9.608256 -5.107929 19.270454 -2.2812738 7.5628223 11.435334 0.67570364 -1.5322694 -6.4155536 -10.547033 -15.685785 -0.41333708 6.2227306 -3.6481428 -5.949649 -1.0991563 0.67466766 6.656372 5.008903 11.800453 -6.2062507 3.9198956 6.432476 -7.3543854 -3.2663023 1.4986978 -2.5496562 -10.378619 -8.253552 13.417388 25.637905 11.400179 1.5144749 -19.85218 -2.6785517 6.613001 -2.0897977 -10.949491 2.2311585 3.3677716 17.518759 -5.391266 -4.486655 -12.575663 -1.8449637 -3.2667701 -8.34343 7.6981554 7.9372635 -9.679011 -8.129975 1.991779 -0.1668436 -9.185241 -16.28947 -5.7934923 5.653329 -1.0052102 5.268316 -5.2043476 7.935792 2.6119766 -15.086557 0.4513775 -1.945898 -4.870784 16.617104 -5.158404 -6.1279364 -7.19308 5.2423654 11.422934 10.156934 -6.3693957 -14.442429 -9.188515 14.148661 -8.958826 12.539114 15.565073 -3.3009052 5.136117 2.0236475 -3.3317287 -12.4404 0.867917 11.355316 4.384847 8.031364 -14.149109 6.7522445 8.628637 3.3625066 -3.7476506 1.0980791 10.937943 23.255499 -3.9724274 -4.97983 17.490389 -7.4986453 -2.1275966 17.50959 -10.437137 -23.430351 -4.932027 -3.8463373 1.0307839 10.245975 4.3209486 -2.2684104 -4.6704097 -4.275413 1.5596378 -13.640003 -0.33793992 17.24517 -11.965696 23.917372 9.989647 -9.981392 -11.226493 1.420572 -1.0996304 15.248728 -9.246829 10.0948105 -1.9356517 16.429419 3.620594 -4.0496635 6.43105 8.966322 -2.67392 -14.359458 -12.529781 2.222526 0.6487197 -16.484888 8.792888 6.0293536 -2.1882975 18.808064 4.352355 -0.50467145 -1.8667102 -21.205078 2.5436103 10.925672 -6.0382495 -1.3532395 -0.4532609 -2.1539216 -21.186728 4.0954204 11.387385 5.4077506 3.7347434 6.003846 -7.967517 18.393322 13.184931 -7.0555277 20.232275 7.4781632 8.899891 10.569334 -0.5842224 0.16819403 8.008665 -5.289144 -5.55779 5.561195 -29.119541 -9.685728 -6.6282835 -13.32211 -3.486362 25.311335 -20.628569 6.720116 -14.986288 6.431431 21.33344 10.54083 2.3936377 -0.5635605 0.68466324 -9.820297 4.1713715 5.681761 -1.6239796 7.545248 -25.224163 -18.496237 3.3751726 0.3621149 -8.485045 16.097237 4.2516522 -12.43417 6.780564 5.262989 15.81683 17.5234 2.9737282 -11.118289 -1.3939906 10.33569 -14.81402 2.484842 -17.865236 5.707077 -9.4842415 -6.7203507 9.64226 -16.39838 -3.6161757 -5.2902284 6.5306306 5.408394 12.890674 7.9684477 1.8001592 8.84289 20.871605 26.30649 -10.371737 18.448643 9.738986 0.48447105 -2.2640278 -19.131767 -17.445055 -15.917054 13.706251 14.222477 -12.379128 2.5240872 -1.0065004 4.7959743 2.792581 10.349635 -0.26176468 18.284927 -11.846219 13.681477 -7.7079344 -1.0810238 3.5896833 9.146343 2.9381642	Dantrolene sodium hemiheptahydrate is a hydrate which is the hemiheptahydrate of anhydrous dantrolene sodium. It has a role as a muscle relaxant. It contains a dantrolene sodium (anhydrous).
8078	3.790687 1.9454089 -0.4980369 -0.370961 -1.9187065 3.0299206 -1.8246422 0.95949197 -3.326276 1.8252068 2.0093136 -1.5368712 -0.6505037 1.4642851 -1.6641767 1.2379712 3.1459663 0.7606418 1.7372714 0.5115913 -0.9144813 2.0905914 -3.6616797 0.50585777 -1.4185661 0.98150957 0.9995221 3.0756843 0.5989903 0.033834703 1.8819394 1.0887187 -0.6597787 1.4833679 3.6960924 -2.5986257 0.56822795 -1.0756571 0.28230453 -0.70897275 -2.872071 0.1450367 4.0938706 0.30301273 -0.09790769 0.93425107 1.0259914 -1.3767445 -2.8576083 0.10469886 1.9885174 0.3448677 -1.7348499 -0.72703224 -0.6965025 2.5121272 0.82260007 2.180245 -1.3829042 0.33358252 2.8034558 -2.2099981 -1.4416361 1.9306803 1.1563014 1.1606525 -0.7248769 1.7655767 1.3234377 -1.7969438 -0.6376928 0.52927417 0.86890006 -1.2678381 1.2959107 -0.878716 0.88951904 4.826225 0.98836076 1.3936689 -3.1833873 -1.4447315 -0.98007715 3.3202834 2.5433307 -2.2893782 0.056914594 -2.3555207 5.5937786 -2.1416674 0.61796176 -1.5759788 -1.3775165 2.1577277 -1.7399938 4.027253 -1.8066326 -1.3816274 -1.7399961 0.9134985 0.23718452 -3.7526426 -2.6443627 -0.105535276 1.2508694 1.055979 -2.891803 -0.9924005 -1.6314063 1.3915273 -0.7047781 0.5716095 1.9796528 1.0783674 2.6640701 -1.8092893 0.029895857 -0.8010286 2.2205412 2.623168 -1.373061 1.3581338 -1.5404834 -0.9907949 1.5908718 -1.649821 2.1603074 -0.23089635 1.2811863 2.2353354 0.7166278 2.2084534 -4.8780785 3.4595537 3.0307894 0.31778905 1.9075009 -0.07049855 0.55276394 1.9566422 1.1598921 0.017423585 1.137541 2.4678154 -0.4510947 -0.10165675 -2.6380062 4.064457 1.2495143 1.757364 -2.399422 0.94064325 -0.49937156 0.3526546 -0.22375193 -1.4983053 0.0145922005 -0.008387357 1.1215779 -1.1008366 -0.40274423 -0.47978637 -3.8574235 -1.7623305 -2.788529 -2.4704256 2.3864684 2.2223132 0.5982213 -1.2162976 -3.0399065 -0.5967103 1.0621364 -0.94807756 -1.1579564 0.39332202 -3.1155782 0.7915018 -2.1635454 0.14621323 1.4389181 -0.19514972 -1.876673 2.1040277 1.5033188 -0.50819 2.0849488 -0.818731 -2.3524418 1.0094708 1.6225746 2.1750112 3.4744878 -1.3395854 -2.3483496 1.0734032 0.044142805 -1.0669674 0.1616844 1.6767886 3.0441358 0.44667882 0.79805136 2.4454958 1.6185104 1.9089162 0.7939454 0.86734766 -1.4698759 3.9699395 1.0687814 -2.0482025 -1.0401753 0.48800644 2.4803336 -0.5422003 0.073061146 -4.424655 -0.7720324 1.7726856 2.4791203 -1.1826724 -0.534946 -3.1129937 0.56270033 -1.3415002 -1.5757672 -1.1978949 -1.3588479 1.5591093 -3.937368 -2.2479558 1.1177272 1.4442321 0.47312483 2.3511305 -0.47394717 0.3587503 0.57577085 -2.1516845 -2.0825675 -1.9022977 -2.9563904 0.58688 -3.2911863 0.55700433 2.1207197 0.76518697 -1.7913613 -0.010011032 1.980209 0.84699404 2.6700897 0.4087103 -0.52736056 2.4445918 0.81556535 -2.2909007 -0.56507635 -2.672779 -3.5809603 2.5791242 -1.1894099 0.8674679 -1.9683876 -1.3718392 -0.67179173 -1.932368 3.5253882 3.2685204 0.5191794 0.29816794 -0.6828736 1.5370175 2.0383832 -2.7464085 -2.9172235 -2.210864 -1.956804 -2.7840729 -2.4309835 -2.7322211 -2.4221714 -0.19136444 0.128852 -2.7625995 -0.9489445 -3.286809 0.97976315 1.5414376 0.37363714 0.5741143 -0.10437977 1.9149313 -0.3678034 -1.759803 0.5436469 -1.093754 -2.5675592 2.2743497	Cyclohexane is an alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon. It has a role as a non-polar solvent. It is a cycloalkane and a volatile organic compound.
77134720	2.9913347 3.1965733 1.908257 -6.0985036 0.25356027 -3.4995415 -2.7484918 4.5105886 -5.3060417 4.1011486 5.3896317 -5.9822955 2.074502 -2.304035 -1.5576334 -4.4564 -0.006061889 4.8122582 -6.9816008 -0.7006643 -4.0129833 -2.866052 -0.18088067 -10.659366 -2.1186259 6.477426 1.1388817 7.8985105 -4.5665197 -5.2659397 -0.40774676 -5.198662 -0.65248007 5.1151304 6.7315536 4.84897 -3.2178855 11.071462 -1.6214035 7.012601 -1.2815307 -8.075849 -0.035149746 -1.5322028 -8.0528965 1.4364817 -1.800509 2.042615 -1.3233587 4.0811105 6.2685246 3.2157557 5.864116 5.642501 3.2404819 -5.8175054 1.1763194 -1.7236719 0.51627517 -2.6797354 -0.63475806 -8.32116 -0.3005407 9.975168 4.9775596 0.5810705 -0.15536231 -1.5585804 3.759722 -3.6821883 1.1442499 -1.4661225 -4.2464643 3.2422593 -2.3911402 0.66894 -0.91655934 4.6079826 1.6062979 0.74252164 -4.918601 -1.8315942 0.57494044 6.118576 1.4195652 -0.16935395 1.1854913 2.5807781 8.406994 -5.16431 1.7884897 5.934725 5.2428546 -1.3795415 -0.5122918 -0.87694633 1.0163748 0.098115355 4.0552473 5.257248 4.11979 2.9166145 -4.3690357 -0.8898624 -7.8456593 4.896825 1.2578143 0.23338835 3.8386817 6.907497 -3.995772 4.4523597 -7.8188324 -1.9098278 0.3515078 -0.08249557 -1.3215128 3.0960493 5.232526 7.973008 10.7802 1.9214811 -3.0834749 -0.49384853 3.4398205 -12.871173 5.5147867 9.212106 0.14873755 5.7195387 9.588826 -6.8086658 -3.3259118 2.601618 5.447701 -2.2704906 4.0396132 1.5756737 11.400571 0.40082002 -4.9864388 1.2222767 0.68865275 4.6336203 8.34651 -12.694463 -3.8348901 8.452492 -6.637648 0.77288795 1.0219953 -0.45038295 -6.9556646 1.8511437 -3.6069283 2.39851 4.0790277 7.8173895 11.870169 -0.8061085 -9.586963 3.2607014 -3.7813625 -6.2611275 6.636219 -0.22486542 3.2202332 8.250256 -4.1804514 6.2994604 2.9256494 6.657499 -1.0429922 1.7492294 -1.5239826 -0.24725045 10.324274 3.6800618 -8.447524 -9.682241 1.9210421 1.6846033 -3.5764015 1.2418168 6.048215 3.237032 -2.7534802 0.5535749 4.007038 7.6618958 2.0874276 11.074217 -2.28248 -0.64599943 -1.0769068 2.2002382 1.9823772 5.563404 4.489372 1.1502728 -5.435793 -0.17833647 2.949624 2.9615314 0.9641475 -6.3355064 1.016843 -0.20247653 0.9934652 0.38160098 -4.3077326 0.14210102 4.541915 -8.265211 2.0895529 -2.8917043 -5.192644 -3.3760898 6.6520724 -2.7790532 -2.7724915 5.8327327 -5.001238 4.35338 -15.101065 2.1482553 -3.7821631 -0.30099973 -5.6066775 5.1920843 0.5132971 1.362141 -4.081407 -3.906994 1.390573 0.47098002 9.584403 -1.1483696 -3.4544866 -0.17473328 -0.76658154 -2.2899582 2.0941133 -2.0501015 2.1928935 2.7997227 1.7372127 -0.70369947 -3.7817755 7.2038174 6.1299934 -0.8410919 -1.4570497 2.1664393 1.6362123 -2.7838862 6.53442 -5.5635867 -5.9206996 -4.779737 2.394678 -4.9477463 -1.2413187 -3.3990965 3.6993382 1.1070172 1.183122 -5.389741 6.8521757 -2.6198204 -4.8593955 -2.8211699 2.5233445 3.2723284 -0.49005362 9.0626 -1.856628 -2.1483722 5.08197 -4.314385 -5.4105787 0.64349544 -3.0116138 -2.5520883 7.1173368 4.125418 1.6091222 -1.92732 5.4884715 5.342964 7.7300415 2.6633334 4.5004573 -0.36943784 2.8664286 -4.7762246 4.3470216 0.39062285 3.524134 3.8578625	(13Z)-octadecenoate is an octadecenoate that is the conjugate base of (13Z)-octadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z)-octadecenoic acid.
11320601	-7.570244 15.129547 8.055302 -7.046452 1.3114307 -40.83896 6.0515933 -1.9431427 18.050898 7.8737917 0.25740844 -11.887287 -16.522179 9.400545 8.114303 -5.0444465 9.156899 -17.115025 -44.221645 22.106281 -13.937244 -30.355707 -20.831242 -12.640638 -16.993944 8.281519 10.950801 11.902086 1.5468805 -14.36228 2.0883224 -5.475852 6.23968 21.374592 31.32563 3.967385 -9.967915 18.905838 7.17231 7.9051695 -19.55263 3.796366 -3.5091836 4.931612 -13.23311 0.5091634 -0.25178468 14.704669 -6.145009 42.02467 17.398535 -2.2275527 18.495846 4.976519 32.334076 0.023461923 -3.2212005 21.144499 -4.739232 -5.057712 8.716874 -16.519396 7.569193 10.806168 -17.868093 3.811911 9.780048 9.889328 -5.8615103 -13.625292 3.5414205 11.987014 -22.420662 5.7067924 -2.9143353 -10.793561 -32.734695 16.386562 -1.3852556 6.0374975 -22.822237 -16.556046 -12.302597 9.525809 12.802046 -6.228838 15.0812845 6.6043153 14.671935 -3.9272883 -2.3769007 -0.8840427 -1.7851508 11.808331 -3.2580986 -7.2674828 17.035173 5.341469 -3.5614395 -4.777739 18.006329 2.1088388 -26.674257 -3.0199885 17.681892 2.9548168 -5.45655 6.0696383 2.5596414 12.510261 -18.964193 6.374774 3.9098823 -1.2212077 23.01535 -19.057337 -5.7976046 14.02761 19.039644 17.573908 16.949951 3.430575 -21.50659 -8.296392 13.656327 -35.679268 35.080288 19.794682 -25.136923 17.713636 5.589093 10.729289 -24.458534 31.798147 40.997425 4.218809 5.631607 -9.363757 34.6323 24.584753 -13.248478 -0.9621341 9.990983 11.223838 43.845177 -17.043116 -14.857366 29.89843 -25.598816 3.3351173 17.23915 7.022765 -18.653074 10.469556 0.48901513 7.258246 34.93191 17.104956 37.4637 -12.438043 -38.58143 3.7371464 -16.49116 -4.875998 10.447552 -9.915141 53.974457 15.693068 -21.595442 -0.9235586 10.982203 22.015347 15.070628 -1.8147347 -3.6343024 -0.10961236 29.049444 27.648548 -12.165621 -8.824521 -14.981026 1.2877493 -19.318789 3.8293653 3.858324 -4.5954003 4.3458943 -14.89712 8.300673 1.8187228 17.394793 13.503926 7.079562 6.212534 -1.4627805 14.129394 4.699815 4.824727 5.756572 0.79425895 -0.46852708 -6.480823 11.018321 25.06089 6.0287375 -2.0812793 0.3038353 3.7978563 4.9565544 15.090405 4.963023 -1.4079124 -11.40971 -5.0013328 -5.9599013 17.927069 -11.090653 1.3961847 10.46686 -9.076584 -1.7253679 1.4017414 -3.9316168 18.926823 -11.051042 -16.972225 -17.171436 6.8265142 3.9422326 10.74169 1.8274553 4.4547777 -1.90551 2.0191178 -2.9923582 4.7505937 20.828241 -1.3791715 -22.167427 -9.021715 -2.7728844 -2.059557 -2.6399105 -6.7316356 15.9283085 2.3283021 2.4842458 -13.869928 -8.209107 -2.1367795 11.289796 7.9036446 -11.538159 14.7693 9.673467 15.254373 6.359361 -26.590843 -8.707492 7.433238 -9.720986 -13.789916 2.013928 -1.3606805 5.223652 -4.193741 18.517303 13.271379 24.239355 -5.850411 0.27987397 1.1318611 4.85337 8.249861 30.445204 23.963108 -3.9485674 -10.480988 11.979227 9.249749 -1.883863 -4.4832077 4.178659 2.003843 21.691532 -13.025581 -9.576496 -6.1232324 22.34471 6.0425854 16.50458 -11.908621 33.469833 -5.0865707 5.150586 -29.494612 -2.3342266 -7.071797 20.95735 5.137686	Mycothione is the disulfide resulting from oxidative coupling of the thiol groups of two molecules of mycothiol. It derives from a mycothiol.
16738683	-1.6643846 10.040882 0.42600733 -1.7848443 0.39885527 -20.54437 -6.252754 2.822913 6.9510303 4.1350203 4.5952573 -8.498312 -8.451844 14.667938 7.9275703 -2.0299156 7.9665623 -5.431584 -25.601295 12.2304735 -8.047143 -12.697557 -8.422977 -7.7486653 -6.6517334 0.230724 -1.1611171 10.147618 0.7560205 -6.5290074 0.5043404 -0.9010115 6.409698 7.271438 13.211235 3.4843225 -0.51485634 8.291022 1.0976878 -1.4258035 -10.981119 5.3693843 0.3040466 -3.1533415 -1.6802137 -2.3200743 7.3799853 -0.08981845 -1.1365744 17.603619 10.925948 -2.3417292 8.48674 3.3473625 7.313735 0.770297 -5.4868646 1.6959628 -6.9154882 -0.4622226 2.2035465 -5.9999366 -1.6643021 5.8109207 -4.5804358 1.4354421 1.1101059 4.0000877 -2.2147272 -3.6352136 0.48049477 3.6185377 -7.289268 4.8705926 0.56048435 -6.4486666 -15.129136 17.569723 4.336287 8.091557 -4.5806623 -9.4904995 -0.69377637 1.7751999 0.96781194 -2.4952285 7.5446506 -1.9739288 12.517181 -5.9710383 -1.556812 -9.349488 -0.65253216 1.4245622 -0.6335004 -2.856417 5.3956804 0.8803894 -5.2518153 -2.9803898 3.0049334 -5.358933 -13.429246 -3.2314138 12.245945 5.249793 0.97726715 -3.6275017 3.8529446 2.1618874 -7.33361 0.91392106 -0.58947706 -2.7114744 18.044117 -11.016397 -1.4973383 3.9113555 10.360377 10.58938 9.039387 1.8586032 -13.214224 -5.2362204 11.924362 -20.387197 12.923425 10.153257 -11.81886 5.7995496 3.336013 3.819629 -14.403366 11.305955 22.68017 7.705211 2.324399 -8.657162 7.951578 15.464791 -6.5272026 -0.4137655 1.4832224 7.8594427 24.455795 -8.484977 -5.795939 11.452057 -13.200249 1.6902844 16.341612 -2.858523 -17.422985 4.3545475 -3.9347913 5.7146664 15.494874 5.6081305 13.715763 -12.149679 -13.419467 0.3647563 -8.547252 -3.9042256 10.68274 -3.0802445 29.159937 9.010462 -8.142989 -4.177276 6.2741113 7.4199038 11.621647 -4.1181636 1.039397 -1.1326048 12.17616 6.0363955 -7.8946943 0.9454591 -1.8170437 0.51248085 -14.087814 -1.837901 4.3505025 -1.7350228 -2.501311 -3.2812865 -0.66276 -2.727953 11.2732525 0.82206666 1.6163797 2.9141624 -5.1179204 3.4025457 4.6358113 1.3378235 -1.0500236 -0.4679858 1.0632315 -9.368127 5.254952 11.772222 4.7968163 0.20514579 -1.9603777 -2.33429 4.2900276 7.4271793 0.12998249 4.2480445 -5.2256927 -0.8776391 0.8502972 8.104734 -2.4046113 3.19803 0.72143686 -9.064573 0.6785597 -10.409942 -5.764423 2.0839086 -7.7483735 -7.1261506 1.6221693 -0.93646616 6.31613 -2.6944952 3.4954073 9.398357 6.2184763 0.9663529 -5.9310293 -1.1041309 5.4495006 0.65968716 -8.969698 -5.860022 -3.0194235 -8.885401 -6.3744273 0.12674357 6.97441 -0.6549109 4.943835 -5.2685413 -6.530765 -0.15081298 2.5515878 7.878144 0.10445239 2.4867506 0.8662518 7.1982565 4.4362054 -15.443535 -3.3081207 -4.1500764 -7.7903833 -5.987611 -3.4850142 4.456932 -5.32212 -4.943645 2.096169 2.4828231 5.867129 5.327979 4.785679 -1.5482692 1.1382757 8.965759 20.951849 8.343688 3.6762757 -0.2602582 4.491733 2.8113809 -6.0311747 -10.946786 -4.081981 7.2578588 8.680645 -9.540019 -0.32646224 -4.6749096 13.303772 3.4012845 2.6210072 -3.1343498 19.603127 -3.1536303 6.102905 -13.49711 0.06978826 -3.661126 5.2838364 7.035132	Flavonol 3-O-D-xylosyl-D-glucoside is a glycosyloxyflavone that consists of flavonol attached to a D-xylosyl-D-glucosyl residue at position 3 via a glycosidic linkage. It is a disaccharide derivative, a glycosyloxyflavone and a xylosylglucoside. It derives from a flavonol.
17100	3.7911515 0.39414728 -1.0414345 -0.865149 -3.438906 0.1015376 -2.939434 0.8534383 0.15692617 5.054944 1.690196 -0.23515499 1.3371067 7.2780094 1.8738204 0.19365051 7.3651447 -1.0417204 -3.0889573 2.3651326 -3.1012387 -2.7827215 -2.3643978 -2.5799568 -3.6219053 -0.1689102 1.1591479 7.910264 -1.5106294 -1.4677091 0.31684384 1.2791616 0.93874955 4.3019605 3.6659312 1.0170584 2.9723165 1.0512931 -3.0198102 1.0688307 -1.6144726 1.1965473 6.1142936 -0.91450846 -0.13754085 -2.1617103 3.9546828 -2.37433 -0.55247056 2.6046271 2.861639 -1.6768024 3.5757558 -0.7295066 1.4879907 4.4567437 0.32567793 0.9441776 -0.1687154 -0.41884837 3.7113996 -3.8402843 -0.37110338 4.48212 -0.36131123 -1.7281059 0.39818662 1.170383 0.95614636 -0.33323947 -0.7666958 2.5155993 -2.0174203 0.028457701 1.8543273 -0.65623057 -0.9150682 2.623792 3.241682 0.96917546 -1.1909468 0.51985645 2.505045 3.2431495 1.3488244 -3.034002 2.5006082 -1.9312605 5.951861 -2.3728118 -0.2988444 -1.1777554 -0.105378106 1.6171725 -0.3190568 3.148461 0.011296426 2.2978435 -0.77297187 0.6710793 0.13469462 -3.4164736 -1.2165686 0.2388491 1.9640797 0.6405572 -3.774929 -0.50525427 0.7592529 2.9836726 -3.5232992 -0.3034748 -0.73694694 -1.8231008 0.9821194 -1.8946486 0.078162365 -0.20491885 2.3624985 2.5409603 0.34422886 0.83073336 0.18616757 -1.1696024 1.3297138 -4.716487 3.1293495 1.247316 -1.2296547 5.760993 1.906396 0.38905436 -4.9293103 0.45452845 2.9565387 1.1830571 1.1855156 2.9050212 2.8516998 3.189913 -3.9478984 -0.9344426 0.13780063 2.5524366 1.6633642 -4.668427 -2.2003164 2.3799772 -3.7693372 1.4656086 -1.6552627 -3.2121618 -4.0236278 2.804419 0.5233612 -0.9450442 0.124638155 2.3883872 1.8313134 -1.5439954 -1.1033144 0.9394789 -3.7022455 -2.3808012 -4.177377 0.4591089 1.8816849 2.3511133 -1.0884387 -2.1893935 0.61702126 2.2110164 0.7561629 0.8849587 0.28014633 -1.9026699 0.13639861 4.654638 -0.7375722 2.365727 2.401228 0.7969613 -1.0314951 0.24892849 1.3707103 -1.539199 -1.2939835 0.6597503 -0.678102 1.281207 2.1881473 0.9459933 1.8472226 -1.8504089 1.673344 2.2060864 0.29681405 -2.7222188 0.8106738 1.9174417 1.7312137 -1.7065458 2.5878882 2.0017855 -1.2209255 2.1305392 -0.026894547 -1.5953126 1.3971606 2.2302725 2.327901 1.0174232 -2.1080608 0.23002422 0.43713653 2.0828054 -0.13870633 0.26011437 -0.05235576 0.13951802 2.8039956 -2.855279 -1.176129 -0.2990351 -1.3477921 -4.0718894 -0.21381453 0.5061591 1.1292504 0.21267593 0.7709015 0.7622706 3.3018177 -0.94449985 1.2069616 1.3526722 1.0423495 0.90868014 1.0030067 -3.5531669 -1.3017703 -0.38904712 -0.75418377 -0.338073 -1.5685192 1.2206097 0.7735462 1.2860062 -1.780041 -2.0568538 0.26409644 4.445441 2.4697714 1.2791923 -1.5644948 1.8384954 1.8483566 -2.481331 0.7319751 0.65193623 -3.087433 3.4156368 -3.1644464 -1.7321768 -4.0414276 -2.0946271 1.0077058 -0.9757949 1.4244711 1.6933476 -0.19296595 -0.9468126 -1.1437981 3.2084577 2.1460392 -4.6052303 -1.4285318 1.1854343 -1.0412687 -1.9517173 -5.809729 -0.86296254 -3.3937635 0.3651819 0.8183566 -4.240437 -3.9777288 -1.1978571 3.0840027 2.605452 1.3736563 0.29100132 6.1767545 -0.9832897 -2.0740945 -6.1122346 0.757277 1.8441228 -0.29379594 1.6888316	Alpha-terpineol is a terpineol that is propan-2-ol substituted by a 4-methylcyclohex-3-en-1-yl group at position 2. It has a role as a plant metabolite.
2273	-1.3116206 7.094856 -4.7273054 -3.636587 3.9569495 -4.4274883 -8.991507 3.7343044 -3.2585287 2.0346127 5.721751 -5.5168695 0.4594618 7.524096 4.4966264 -3.4822104 1.5677505 0.84584194 -10.6357975 4.9115615 -6.4455233 -2.7406719 0.0027135536 -5.8812213 -1.8449455 0.15755476 -1.3986702 3.5184953 -3.3745034 -4.4018335 -1.7044194 1.4567561 4.516495 7.556993 -0.0018743481 6.6784887 0.82863724 3.52571 0.78419363 -2.8586252 -1.8966225 -0.5375915 -0.028689623 -1.8878899 -3.116759 -1.5966961 10.440985 -6.749475 -1.6636987 2.9169812 4.908134 1.8301214 7.265117 4.3621902 -0.9600036 2.645943 -3.0151162 -3.13463 -6.2489853 -3.063585 0.8917879 -1.1081169 1.5515249 2.6051383 -4.6453724 0.86514544 0.0071311295 3.7956886 -3.7785316 5.059845 2.4453075 3.3001835 -4.2213016 -2.9374895 -4.3357134 -1.0957329 -5.894393 6.236865 11.446294 9.68663 3.134642 -3.8807032 1.5804281 3.2176542 -1.6014581 0.6102372 -0.4415942 1.375249 9.594219 -2.607032 -5.4636536 -7.0507483 -2.2306476 2.0371597 -0.5510566 2.3529625 1.895738 -1.9158044 -4.9099164 4.0257397 -1.3576415 -4.6346264 -7.125519 -1.6577429 4.8329678 -0.8552609 0.2619218 -2.5378377 1.1147809 3.3853414 -6.7267494 -3.5295627 -4.8230257 -4.871935 5.3544726 -3.3644783 3.9595163 2.8515477 -1.3020735 9.761853 6.001096 -5.7301483 -8.077175 -2.8579974 10.2852 -5.231534 11.054607 1.5568833 0.14225017 4.815607 5.8328032 -2.2422585 -7.9981136 5.3690763 9.8949175 1.441671 -0.90349865 -7.376128 3.4591954 7.6383204 -3.8672833 -2.0235705 -0.31792018 3.277758 8.54406 -6.0279093 -5.5831017 5.6183953 -10.285546 0.96351004 10.679791 -4.698115 -8.139634 0.6645342 -2.3038695 -2.8720026 6.0017195 0.09396915 -0.21753067 -9.376355 1.3669734 -1.702968 -10.216344 0.24299417 5.6569614 -6.1239386 9.925509 3.7300658 -0.89350665 -3.7673318 -1.0920318 -4.4614477 10.230281 -2.9058788 4.8468795 -2.501656 4.795268 -0.11341678 -3.3557909 1.7313209 5.648861 0.5270679 -2.183781 -4.134542 6.7134786 1.7598372 -5.3502965 5.441167 -0.47770515 -1.7375478 12.383483 -0.3623464 0.20572612 -1.9556653 -5.423557 -4.826176 1.7869647 -2.137365 -1.0445839 -3.2659583 3.4810066 -13.227082 5.019768 4.0721316 -0.124529816 4.4773517 -0.98683196 -1.9058808 7.9585896 3.5075414 -3.1614044 11.776481 5.6572247 6.498828 7.32107 3.9952967 -0.35337687 4.2632995 -5.092317 -1.7270255 2.899619 -13.312331 -7.29216 -3.370921 -6.8340254 -2.525566 9.213408 -8.072724 4.930571 -5.0862274 -0.14608027 10.427234 2.7383213 -2.6747286 -1.4027646 3.3446202 -0.24620034 1.7002897 3.4437032 1.833597 2.612594 -9.244002 -5.1275244 0.925297 -2.373648 -1.5352955 8.951141 -0.032503903 -3.2710266 1.2926677 2.1224236 5.8100057 7.2537026 -1.7327412 -7.657131 -0.4782744 5.798913 -4.7554307 2.4611955 -8.572282 0.34147513 -3.8848739 -5.509721 6.684657 -5.8526793 -2.699144 -1.7500709 4.4393353 1.8684733 6.439472 1.376956 -0.3660243 3.7702985 10.093642 12.7638235 -8.225101 3.8550606 3.4874372 -0.10441494 -1.2621213 -7.16098 -7.537239 -2.9424908 7.7938957 6.499676 -4.171957 5.8595734 -0.5717935 4.075404 -3.8530333 4.774028 -0.049326852 5.0692234 -3.2309525 3.6189635 -4.323047 1.8343084 5.7794924 0.50593513 1.62203	Azosemide is a sulfonamide that is benzenesulfonamide which is substituted at positions 2, 4, and 5 by chlorine, (2-thienylmethyl)amino and 1H-tetrazol-5-yl groups, respectively. It is a diuretic that has been used in the management of oedema and hypertension. It has a role as a loop diuretic. It is a member of tetrazoles, a member of monochlorobenzenes, a sulfonamide and a member of thiophenes.
49852367	1.3686643 4.4008346 -2.7569134 -0.88374174 -1.7988349 -0.27402532 -5.0782657 0.41560018 -2.5436428 1.4792035 5.52183 -3.370634 0.2989787 5.504972 1.924863 0.043135762 3.8311722 0.49943072 -5.036181 3.5497437 -4.0795574 -1.1118431 -2.9429293 -1.4280387 -1.324809 0.59819233 -2.181622 6.1162124 0.3714298 -3.979259 -0.30703914 -2.3956132 2.301745 3.3796256 3.1678383 0.8331537 1.9174523 1.0620886 0.12067446 -0.90344197 -4.37101 0.20687705 5.191233 -3.6310852 -1.4335328 -1.8325714 5.0565934 -3.7281032 -2.9694374 1.116837 4.863357 -0.94107467 2.6190958 1.2637241 -0.36339146 3.290201 -2.1359327 -0.17588735 -3.8963926 0.3363116 1.8654324 -0.12189845 -1.1525853 4.468072 -0.5753922 2.1229637 -0.4873888 2.1088328 -0.97464746 0.94999087 -1.0988672 2.8119252 -0.42769268 -1.5721803 1.3469241 -1.2518693 0.16822344 6.100646 4.921869 5.536987 0.30335876 -2.3296638 0.14623445 3.194965 -0.44589716 -3.4643977 1.0372331 -3.3445857 8.625795 -1.3214817 1.1001987 -5.077078 -1.8251251 1.5706413 -0.5330289 4.9486895 -2.0236876 0.45643592 -5.1900783 -0.31034476 0.11461504 -4.8268466 -4.8637404 -1.037766 3.0613465 1.1689122 -1.2374632 -3.4719522 -0.74149287 2.3362858 -2.2529533 -2.060169 0.043685526 -0.9794756 5.0171347 -1.8215024 2.3566434 -0.994718 0.8584814 3.8856418 0.2465955 -0.7220928 -3.9495182 -0.74648017 5.0758996 -4.9446306 3.6776333 2.232601 1.4198748 2.9148722 2.9856625 0.089954965 -7.5469227 2.9495122 5.3800654 2.741969 1.1884729 -1.4046295 2.0811148 3.2146254 -1.3408087 0.3190595 1.0007505 2.4445856 2.8179114 -3.4827566 -3.7434118 3.19754 -2.475357 0.95162296 2.090106 -2.4525728 -7.229789 1.0414326 0.10792342 -0.96284497 3.0571594 -0.45827016 -0.6328567 -3.8277135 0.8395201 -0.22638787 -5.685829 -2.0258644 -0.81353855 -3.2250078 7.354338 3.0506835 -2.8066475 -2.3394759 -2.1989992 -0.08786112 3.287653 -0.6419305 1.1125808 -2.3902647 -0.5234093 -0.19612977 -3.9522767 0.0925782 2.891993 0.8557168 -4.0033674 -0.7586892 3.4260583 0.15071872 -4.3976936 3.3581011 -1.6233706 0.68377393 5.889456 2.3202896 1.6157908 -2.4189162 -2.7644384 -0.859444 3.9543343 -1.8340721 -0.14259829 0.52300227 3.4509854 -4.9294806 3.8513038 3.7152684 1.9776888 2.14174 0.7383298 -1.0549941 2.416947 3.7775595 -1.26647 3.3320186 0.71936166 -0.1425243 4.2318487 -0.13474298 -2.0322654 -0.44939777 -0.96314335 1.3644233 5.2684402 -7.6021996 -2.8760984 -2.7254794 -3.1246848 -2.4776902 2.3744893 -3.962481 0.988975 -0.16444625 0.8800181 4.0360527 3.8376288 0.34821153 -0.11017454 1.0368589 -0.50577074 1.1400596 0.049361676 -0.84527075 -1.5233785 -5.6264334 -4.2695107 2.1305492 -4.4809227 -1.7565042 3.5803392 2.1275477 -4.5594025 -0.699849 1.7109615 3.8986375 4.283601 0.20131274 -2.429569 1.4635078 2.9218054 -2.8219142 1.110897 -3.9252546 -2.9517286 1.9118576 -4.352224 2.0123224 -5.228543 -2.976719 -1.7446661 -1.1055839 3.224378 3.4625 2.4050272 -2.220855 -0.4783719 7.4816008 6.7517853 -5.8471684 0.77474755 3.2060776 -3.113651 -3.3139575 -6.8408556 -6.7484736 -5.3101764 3.9960027 2.8392 -3.101775 -0.58587384 -1.1847639 3.1993783 0.606006 1.3814766 0.947159 4.486922 -2.2406578 1.3724811 -3.3877792 1.1250185 -0.1663155 -0.77734613 2.6959362	Esketamine hydrochloride is the hydrochloride salt of esketamine. It has a role as an intravenous anaesthetic, a NMDA receptor antagonist and an analgesic. It contains an esketamine.
440995	-1.701023 6.441451 3.9790263 0.043847505 0.5437268 -17.139078 1.6246043 -0.79571545 10.517639 3.4071314 -1.2444682 -5.0824695 -8.424275 7.046605 4.1481442 -1.9141628 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.277715 1.5369998 4.501811 1.5627034 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.094048 2.302013 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.9637346 -0.88776684 17.341629 5.356454 -2.3460994 8.077423 0.19299088 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910148 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.787232 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.5320797 -12.579142 9.675126 -1.3546339 1.2413392 -5.757953 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763276 -0.43349332 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377615 -0.15808362 8.469771 3.7748294 0.0046166927 3.1426897 1.8694167 2.4217937 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907014 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105325 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555674 2.2617521 8.380505 3.1322417 -8.042366 2.7388835 -0.36048096 5.4411435 15.320284 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.770262 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.531041 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.3726635 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722097 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.5551091 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020584 1.73434 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227595 7.0120735 2.2120364 -1.2849002 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704473 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.333713 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.534826 2.6707485 0.91417634 1.9342321 2.9497917 2.7416382 -2.8670764 0.35407656 9.595621 -0.3577093 -10.9333515 -4.861166 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.797403 -6.160923 4.8424735 6.7690454 7.316734 -0.25629258 -12.374178 -6.167197 3.4098482 -6.7199664 -5.118629 2.6092381 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616864 0.8222878 1.0412395 0.07725111 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.6334615 5.1078897 1.3326108 -3.0994263 1.2280666 -0.58584666 8.282788 -7.378695 -5.236898 -3.9954078 10.163039 3.6362581 2.6352985 -4.35616 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.2058125	Lactose is a glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form. It has a role as a human metabolite.
72193642	-3.945459 7.312826 0.37882587 -2.7992556 -0.534355 -20.75328 -5.850589 1.6107886 8.890405 4.4304852 7.7880697 -12.973205 -6.64845 19.940056 11.57827 -0.37628296 10.759831 -4.852166 -29.347813 13.516173 -7.424237 -15.131818 -5.6814604 -8.974936 -4.820061 1.2045579 -0.6508905 13.863343 -1.1442512 -4.515092 3.0672412 -2.3296165 8.421311 10.928332 13.480754 3.0578113 -2.4582014 8.017285 2.1545713 -3.4126031 -10.170225 3.6621969 -3.1542711 -6.749373 2.1838732 -3.519555 9.489327 -1.2373185 1.3958615 22.631327 11.44044 -3.960228 9.696521 4.589628 8.103854 3.6981237 -10.1923685 2.2521033 -6.5315733 -2.7601762 -1.0023284 -9.368421 -2.9419518 6.576079 -3.346463 -3.872353 4.5373106 6.72593 -1.7659879 -1.265656 4.067021 0.4888536 -5.7917123 4.4944286 -1.5026283 -9.173996 -18.975517 20.975924 8.810015 8.77516 -4.9104834 -10.655267 -2.5573695 1.3565326 4.211938 -2.904958 4.6554804 -2.3583794 16.367104 -7.601319 -1.571313 -8.641235 -1.0655857 0.11358248 1.118846 -1.4866269 6.92496 2.6943564 -4.1806917 -3.1288934 5.9779005 -9.666889 -17.141716 -2.7812202 14.059568 5.341081 -0.98744875 -3.6517775 3.9829996 0.474464 -10.375387 2.9356132 1.609302 -1.6654272 19.876905 -11.236913 -3.0043461 1.0460731 11.089079 12.289186 11.675098 2.7202108 -13.358777 -6.2736773 12.267996 -20.306726 14.841761 11.406483 -16.134134 6.9923086 1.1092191 4.6756787 -16.169363 9.502187 25.831148 9.954822 2.76541 -6.363876 12.580628 18.051718 -8.537512 -3.0250826 0.8333663 8.094136 24.1745 -9.982035 -6.5576515 10.883396 -15.4098835 1.7989284 15.404506 -0.49964124 -21.428072 5.257592 -5.344439 7.711385 19.350277 7.323463 11.311295 -12.016776 -15.582956 1.3215157 -6.397464 -4.010754 14.11815 -5.6807137 30.613825 10.406566 -9.146582 -6.3430963 5.270255 10.544951 12.031701 -5.2460074 0.07211499 0.2767224 11.944021 8.5407095 -6.409367 4.569414 -3.3669062 -1.5387377 -17.122898 -3.9336915 4.778486 -5.495182 -1.8037267 -2.7889955 2.2460992 0.87470174 8.80761 2.2626424 2.2492046 5.2918262 -7.8197427 5.272477 4.6278043 -2.0651302 -0.5668121 -0.8463301 3.7657754 -8.393635 5.962362 12.489388 3.1165183 -1.2253735 -3.2683542 -2.1178565 4.746406 8.096269 -0.84851766 4.80452 -5.70906 -3.0592062 -0.015192284 7.5625186 -0.7043621 6.4393997 0.99782693 -9.16767 1.6747062 -12.027782 -5.908334 4.186268 -8.0338955 -9.3005085 2.0265026 -2.3300471 5.2846622 -4.782098 6.354424 11.005606 5.091039 0.49728084 -6.6145673 0.28340268 4.958942 1.9485487 -9.054405 -7.1989484 -2.4068732 -9.872271 -7.8612676 -0.50887245 9.075172 0.08410739 4.657769 -4.643784 -4.4378 -0.5962979 3.1772542 8.678062 0.2782785 5.5854015 0.7949276 5.2968006 3.1947582 -17.322004 -3.1534092 -3.8202116 -6.0385137 -9.314372 -3.230573 5.271085 -7.430239 -2.7825027 2.9892886 3.610902 6.8690033 6.5050654 5.559118 -3.477663 -0.3449158 11.419447 20.986248 7.5080843 5.546489 1.1707475 6.7746215 2.989498 -9.31045 -9.849688 -4.9949822 7.457985 12.622034 -12.047692 -1.797807 -4.4028525 15.88313 4.448493 1.4202442 -3.5989847 20.286455 -3.168958 5.857635 -14.353367 1.4517052 -6.769295 7.5839224 7.1954584	2''-O-alpha-L-arabinopyranosylisoscoparin is a trihydroxyflavone that is isoscoparin glycosylated at position 2'' on the glucosyl ring by an alpha-L-arabinopyranosyl residue. It has a role as a metabolite. It is a monomethoxyflavone, a trihydroxyflavone, a C-glycosyl compound and a disaccharide derivative. It derives from an isoscoparin.
5570	0.42601985 3.0740378 -0.7158205 -1.7859136 0.928487 -2.8292093 -2.2145877 1.857926 -1.8102 1.624043 2.6323848 -1.340144 -0.21726325 3.3488328 1.9007472 -2.841296 0.38847744 -0.1142864 -2.3295562 2.1894479 -1.4873033 -1.9885075 -1.8061928 -1.9584074 0.3595642 0.941207 -0.95921946 1.4473786 -0.045115113 -4.1953263 -1.5699289 -1.9877107 1.447024 0.81964445 0.6159068 1.7318655 1.3104596 1.4764935 0.57523966 0.8161171 -2.0657501 1.825543 0.9530739 -0.72079587 -0.7789005 0.65154487 3.0172782 -2.6919224 -1.8404074 -1.5084534 4.174236 -1.1127591 2.0483813 2.0330973 0.8282645 -0.1620104 -1.9682562 -2.6228242 -2.500846 0.7167867 2.0946043 -0.8981292 -0.94250894 -0.2778778 -1.5681022 2.3268378 -1.5973263 -1.015621 -2.1366868 0.4065506 0.526211 1.2448537 -2.602879 -1.8059822 -2.3115373 -0.68216527 -3.8913457 -0.026547238 1.0321591 2.495027 1.4920319 -2.641257 -0.23149638 -0.33768126 -1.6050761 0.18189034 -0.051193587 -0.17717975 1.24454 0.7741308 -2.0021157 -2.071409 0.43014562 1.0255946 -0.1395346 0.6988476 0.6330392 -0.050484166 -3.4159896 -0.7464734 -0.026354462 -2.5964377 -1.6941555 -0.7207421 -0.09973959 0.29987413 0.469696 -2.7144842 0.590226 1.6718678 0.14500426 -0.8134137 -3.0375 -1.8157382 3.4622552 -0.12401477 3.3583515 0.29111743 0.45882374 2.842154 3.0164263 -3.3958707 -1.044799 0.057868376 3.143925 -4.175358 3.592304 1.869689 1.2268147 1.1504595 2.4151225 0.7995764 -3.891473 1.4404416 3.6606097 2.8919442 -0.3566743 -3.2830772 2.0530279 2.5632026 -0.927526 1.1678277 1.59182 0.83467215 4.661397 -2.544972 -0.25861958 0.9019748 -1.290158 0.95537233 3.4918983 -1.9653604 -5.1887727 -0.34688908 -0.10089517 -0.60439354 1.3063946 -1.1041692 2.1253695 -3.3876288 -0.6292042 0.6033698 -1.0691512 -0.6388468 2.6275659 -2.5448034 5.056487 1.0866647 -1.7737372 0.39132482 1.4602709 -0.79231614 2.9407725 1.1461959 1.4520011 -0.5462227 2.2195795 0.8152491 -1.199677 -0.91860807 3.3482301 0.13919292 -3.1811972 -2.4292228 1.0001516 -1.7432156 -5.266037 1.7171756 -1.1139 -0.22266726 6.3912277 0.16966493 -0.4502935 0.4102969 -2.858334 -1.6497629 2.0237505 0.1663777 -0.0205727 -1.0236744 -0.049880385 -4.780758 0.60394704 2.3600943 0.63274425 0.94232786 1.7489458 -1.0450118 3.2931335 1.3650211 -1.2979823 3.038878 1.408893 0.91551733 2.7403288 0.77372235 -1.8543491 1.0238748 0.75840753 -1.4906268 2.0802891 -2.3996742 -3.2494688 -1.2482762 -2.0228245 -0.4559313 1.5423368 -1.1919036 1.5200257 -1.5087993 1.1120756 3.0220993 0.6266869 -1.1534196 -0.3375018 -1.1420413 -1.6114178 -1.1560796 -0.7738218 -0.24904028 0.89060813 -3.34577 -3.2015176 -0.12174192 -0.26390305 -1.3348652 3.45085 1.3608427 -1.6797131 0.3900887 0.9396782 4.0861835 2.392885 -0.057873026 -0.4609568 0.84038675 1.8710903 -1.0335476 -0.0091949105 -4.095402 -0.6610932 -1.4028026 -2.964791 0.16002795 -1.8260795 -0.18427703 -1.3604232 2.4900117 0.6788313 0.45522672 0.8916048 0.4613973 3.7299466 5.7903414 2.350608 -1.260864 2.3877006 2.7551985 -0.9820804 0.26471326 -1.4141905 -1.8916899 -1.9226123 1.7329834 1.4282274 -1.0276982 2.6379774 -0.67806035 0.12763439 -0.09265639 3.053434 1.4585602 2.3228488 -0.97251344 1.943076 -2.7016907 -0.5257752 1.1760004 2.9206424 2.0932393	N-methylnicotinate is an iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group. It has a role as a plant metabolite, a food component and a human urinary metabolite. It is an iminium betaine and an alkaloid. It derives from a nicotinate. It is a conjugate base of a N-methylnicotinic acid.
21145135	1.1593322 0.41717172 1.0527602 -1.6260263 -3.8035831 -2.4715357 0.46265048 1.3991606 -0.66441524 3.438737 2.0688043 -0.8996954 1.0049458 -0.7355159 -0.6756395 -1.9855155 2.655974 -0.58443016 -3.0775325 0.6903461 -2.4974744 -2.9501882 -0.46869522 -3.3348963 -2.3759212 -0.0067839473 1.6327085 3.7042618 -1.6886402 -2.6634552 -1.2335503 -1.8453162 0.85791945 3.1901674 1.630185 2.0423443 1.5115738 2.074967 0.38008708 3.8724003 -1.0592375 0.37362945 0.80444175 -1.1537784 -2.0042858 1.056581 1.4257592 -0.14861113 -1.0572718 0.95550555 3.065272 0.11253066 2.1689954 2.1572354 2.4527233 1.8918962 1.2204064 -0.7641425 -0.6624882 -1.2748415 1.6894375 -2.6046498 1.270929 2.672737 -0.884025 0.796566 1.9026023 -0.29691562 1.2641891 0.2658462 0.9800098 1.3836424 -4.057235 0.3657893 -1.1078411 -0.52771306 -1.4147196 -0.6021321 1.0973505 -0.02904728 -1.2037125 -1.3672466 -0.36816862 1.3392415 1.6694787 -1.4008317 0.50977385 2.1295335 1.2895217 1.0096391 -0.85623693 0.3865378 -0.004123673 1.8107892 -0.9142586 1.7802387 2.350378 0.18006879 -0.13814609 -0.30540824 1.9119078 -0.17503959 -0.85389274 -0.97898656 -2.3964417 -0.18124665 -1.3921145 1.0440755 0.9598854 2.879985 -1.4136413 -0.77819866 -2.6036189 -1.1986187 0.35508114 0.45201504 0.3448389 1.1140165 1.0660349 1.2264625 1.5192926 -0.8229891 -0.5754452 -1.1477113 -0.2761746 -1.9362879 3.0060282 3.045003 0.43357682 3.0481656 2.004895 -0.36191732 -4.2409916 2.1599202 2.2199242 1.2148929 1.1217035 1.2874532 5.19647 0.7510855 -1.8898711 -0.48796958 -0.5691067 2.4485075 3.2291317 -5.42153 -1.348288 2.2855735 -1.029467 1.1278312 -0.7582285 -1.4325043 -3.2978444 0.8197541 0.46553615 0.17150234 1.5898062 1.6693274 2.881114 -0.0025166422 -3.1971402 1.0524291 -1.7844001 -2.548089 -0.95260054 -1.7233634 3.7653568 3.3120117 -3.525203 0.19899085 1.2822857 3.4658957 1.1502609 1.5234694 0.59567004 -1.664072 3.9196446 4.324082 -0.89126045 -1.618036 2.125138 -0.7977092 -2.2414935 1.371115 0.36915845 -0.3729951 -2.6199422 1.9829812 0.19919373 0.79916394 2.614164 2.6305907 1.539365 -0.49134406 0.54623824 1.5648985 2.234282 -0.12982461 0.032618076 0.17126292 -2.4859755 -0.8074883 1.2139449 2.8470795 -1.8931812 -0.35945463 1.4719753 0.12126273 1.8270597 1.81641 0.6142621 0.3346502 0.55037713 -0.13982448 2.126627 0.8743416 -2.6735137 -0.4048881 1.9033076 1.3429477 0.74038154 0.7820096 -2.6921363 1.3193818 -4.0151076 -0.5996822 0.04048586 1.7916706 -0.9322177 0.070604905 1.424494 2.211068 -1.3957527 -0.9634645 0.9419321 1.2654502 1.8321631 -1.0381956 -1.3156402 -1.0581019 1.8173245 1.3252982 -0.024847746 -0.63621086 0.6937916 -0.5736841 0.77042156 1.1013472 -2.1525807 -0.18501468 2.566087 2.215389 0.4934056 1.2994025 -1.4049054 -0.28413326 1.1234217 -0.64160323 0.053750947 -0.77904534 0.5374388 -0.5767609 -0.9193033 -1.1379163 0.052321732 0.44725007 0.7254219 -0.1420424 2.3893871 -0.9166474 -0.05553803 -0.21930063 2.4608934 2.9514992 2.159614 -0.9438458 -1.0650791 0.3085413 -0.96615136 -0.18472186 -3.1809208 0.67323756 -2.2041743 -0.9232739 1.5934483 -1.1640606 0.27803838 -1.1057644 1.2026545 1.232768 5.120976 0.21211289 3.1147442 -2.42757 -0.74902517 -3.9799023 -0.16899866 2.0348961 3.2201676 0.8007169	(S)-2-acetyl-2-hydroxybutanoate is a 3-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a butyrate. It is a conjugate base of a (S)-2-acetyl-2-hydroxybutanoic acid.
439587	7.7301564 6.837246 -2.2646105 -4.4586167 -4.2388597 -6.3536606 -5.2145944 0.43285882 -3.3501122 2.600619 3.7313159 -5.607936 -2.794119 1.344625 -3.3047068 1.8460745 7.90515 2.5255466 -0.2426826 6.890263 -5.656211 1.0581942 -8.835183 -6.149382 -4.3978167 1.4486128 2.7770686 8.958398 -2.5807645 -0.4217596 1.8097718 3.2802432 0.9507213 6.69712 6.5290956 -1.7789489 1.4350945 0.27097836 0.7086748 2.453628 -6.2816815 1.636516 6.2056084 4.07116 -1.9560584 1.0323813 1.8133545 -2.827962 -2.6069126 0.604203 3.7772264 0.20589691 -1.8215452 -0.5593509 0.14158343 3.933432 1.1434584 3.4221873 -4.1675158 -0.3379063 3.5859847 -3.6137938 -0.12465695 6.4117756 -4.3339996 1.2300724 -0.85901755 3.5662034 2.2175686 -0.7400879 -0.6197011 5.5289316 -3.782712 -3.6026692 1.3941902 -5.6671352 -3.5492032 6.9476013 4.7712502 5.611149 -6.946057 -6.5714145 -1.9223038 9.506149 6.0913167 -8.600426 0.8809348 -0.60340554 11.052023 -5.3592467 1.0653732 -1.8350054 -4.5224376 6.525279 -5.645202 6.0732865 -4.2186823 -2.85963 -3.9297585 -0.28907228 2.148708 -7.5956984 -8.366474 -1.7070088 4.9084015 0.33258468 -7.6239853 -4.835017 -5.474849 8.755247 -1.9517362 -0.5611336 1.9697306 3.2317464 7.9751782 -8.475163 -0.3910368 3.1635544 6.325629 5.578341 -1.0609951 0.76976216 -4.3838 -1.5506928 5.7340813 -7.8170285 11.498232 5.2034855 0.24849683 5.3995037 3.6886692 2.743507 -11.878474 8.923734 10.020931 0.6230681 5.4340987 2.4411805 7.114142 5.011944 -0.8480569 -2.4782696 4.570326 6.394407 4.0243697 -3.7001672 -5.831786 10.655212 -1.9322766 2.7430546 -1.8290102 1.8810183 -0.80664444 -1.8895729 0.055825382 -1.6710707 5.2782235 2.6887803 5.7580914 -3.213878 -9.39494 -1.7414318 -10.374783 -2.8902552 -6.5661354 -9.6559305 13.144499 4.129853 -3.2199652 -3.0088208 -6.1463084 -1.1320281 5.458722 -0.43735355 -0.55585146 -0.339166 -0.5157645 8.926952 -5.9662094 0.3929492 3.8501382 1.5436275 -5.3143077 2.751193 5.260817 -1.6295066 1.5401073 -1.0255245 -0.7004601 4.315153 9.412348 3.0063272 7.1663632 -4.71405 -5.4479485 2.1848009 2.460475 -0.63602793 1.3567773 1.9647825 4.2137904 -0.7982697 2.3446672 5.306629 2.1730995 4.468312 4.864441 3.1089892 -1.0802124 9.345648 4.5699234 -2.5111947 -1.2249683 1.1417755 6.995473 2.476106 -1.2176381 -9.473741 -3.2983189 2.2543855 7.547176 -2.6070554 -3.7852662 -3.970832 -2.240931 -4.2084446 -3.3743587 -0.51300037 -5.4124107 4.282117 -4.2091556 -2.8468988 -1.0547866 0.491493 3.4869525 5.784507 0.9338745 2.523727 0.33937556 -2.1888568 -0.702575 -5.701308 -7.2475247 1.8662014 -6.3377557 -3.8137412 1.7980428 3.9303203 -5.582648 -0.0068729073 9.5189705 3.8624017 1.9883665 1.1267256 -2.6714606 6.1219454 5.3169756 -7.2432766 1.3224628 -3.2468317 -6.566204 -1.1711334 -3.5103052 1.0970924 -5.6060247 -3.2597053 -0.47903657 -0.43216693 7.89346 2.1264222 -2.2632475 1.2031744 -0.011167318 4.4726276 7.2519526 -4.994095 -5.1067176 -6.1751404 -8.679673 -4.3557596 -7.7852783 -2.1671972 -2.4418676 -1.4774009 0.7262636 -6.57842 -2.4810412 -2.9099836 3.9934945 -1.2823603 5.053762 -5.1318407 8.365795 -0.9201267 -2.4315832 -9.134349 0.34764573 -4.482307 1.9948299 4.4053645	Pro-Pro-Pro is a tripeptide composed of three L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline.
70788955	-3.2876813 6.4388266 -0.951619 -6.318165 1.4086534 -11.914007 -4.620577 3.9564264 -5.6271806 1.5787452 4.696336 -7.3831367 3.617346 -0.9214252 0.004869722 -5.3709555 1.4724054 2.1242173 -13.603067 8.211038 -6.8457284 -5.482883 -3.5691006 -11.080146 -2.6753774 2.9726293 3.76141 7.0211134 -5.845382 -9.861072 -3.1506436 -4.50282 3.02106 8.291861 3.887098 6.765658 0.4465956 8.011103 1.7802609 8.356044 -3.2247365 -0.47059187 -0.15751927 -1.3622527 -10.990749 -1.6300579 4.070047 0.93088806 -4.4684453 5.352873 9.7351885 3.8983843 3.152833 6.3830233 1.8572966 -3.1289773 2.6261466 -1.7903407 -2.0825162 -4.2102175 -3.6324549 -4.5002003 5.89541 7.3157244 -6.3588634 5.819728 2.0132568 1.8619215 -1.0358317 2.8593264 2.396919 9.320528 -7.077988 0.31574607 -7.044553 0.28443187 -6.934943 0.50053674 2.3072186 10.867492 -5.360781 -4.218898 -1.7967775 8.264057 0.9274544 -5.1084156 1.3086243 2.9267688 6.863907 0.72784054 -2.4785333 -2.58632 -1.488457 6.609868 0.41156903 1.1814246 0.4127376 -2.7583022 -8.385736 1.709652 2.2146015 2.7440941 -5.8425035 -5.327261 0.051440194 -1.9003522 -1.0081078 -1.7238048 -1.8609133 6.7375245 -4.1979995 -7.993561 -7.919644 -0.9298512 3.4450889 -4.584247 4.034399 5.78579 2.4759796 9.171111 3.6928947 -2.6055298 -7.3735185 -1.3540194 7.665052 -8.904115 11.677371 10.458594 -0.94665706 3.6147914 12.043273 -0.3354261 -8.227971 6.1574554 10.001168 -1.303062 -5.086503 -5.042122 11.911733 4.1201477 -2.4259207 -0.92411184 5.4211583 9.18889 14.926351 -12.622678 -4.1330466 6.1176705 -9.691865 2.7044683 6.8524575 -2.745075 -10.636148 3.6757026 0.034870192 0.6577695 7.3939548 4.366801 5.734486 -6.798857 -8.578045 1.8131279 -3.4195328 -7.2699327 3.6600542 -10.474908 14.656113 5.9689465 -4.6648526 -2.0135543 -6.134695 2.2042322 6.3638153 -2.0199127 2.737773 -5.2173805 13.894495 5.169279 -11.529459 -11.220857 11.489924 -3.1951625 -5.886892 2.0670621 9.291705 4.5867257 -8.671092 1.2534671 3.110332 4.696912 13.873325 5.2204633 0.35402018 -7.062388 -6.698407 1.0303438 5.807266 3.0945995 3.0338094 -4.6785884 -3.5570292 -8.367147 4.361287 3.7896223 -1.0157062 -2.0322325 4.326716 1.021895 8.611837 4.087307 0.26500368 8.0163355 1.417092 -1.5150105 8.791634 3.7698221 -9.969146 2.378023 4.3289804 -0.5525276 1.4195586 1.3003628 -6.5434237 0.863747 -13.788342 2.9346826 -1.1144692 0.84597343 -4.7130747 4.223408 0.3558806 8.359005 -6.169697 -4.31475 0.53339404 1.8468857 3.4013753 0.116067275 -1.6226474 -0.85570264 5.6021786 -3.7372508 -2.4463756 -2.0518517 1.5771782 -5.858577 1.2355947 -2.5401576 -8.046838 5.31437 8.922111 6.245923 1.8510411 2.4113028 -6.3624687 -0.009954214 10.781478 -9.054946 3.0000544 -3.894623 0.5299082 -7.488144 -5.1703715 -0.7242576 -1.1354994 -0.42238936 6.933747 4.1206865 8.125257 -3.868182 -0.84032977 -0.34013006 5.1152854 12.89601 14.075421 -2.360286 1.328793 4.2408237 -3.1575468 -4.0704627 -9.013435 -5.2425075 -4.8001246 4.9086866 8.053099 -1.5227592 1.9334786 0.6913011 7.3412504 -2.3609838 13.551226 0.4347365 9.212775 -4.6758537 0.021520704 -8.040442 1.6486765 2.223447 8.608023 4.8809156	GammaGluCys(IAN)Gly is a glutathione conjugate that is the S-cyano(indol-3-yl)methyl derivative of glutathione. It has a role as a metabolite. It is a member of indoles, a nitrile and a glutathione conjugate. It derives from an indole-3-acetonitrile. It is a conjugate acid of a gammaGluCys(IAN)Gly(1-).
138388137	-3.7455394 8.800025 -3.544743 -7.735109 3.1699054 -11.059664 -9.768669 4.1437664 -5.516362 0.7585776 8.464498 -8.570236 1.9361985 4.943301 3.9722166 -2.064374 2.2850287 0.87886566 -13.933324 7.9001617 -8.199485 -5.1556344 -1.8128399 -10.8274 0.32793227 -0.26478884 0.4386666 9.220961 -3.272176 -9.0230055 -2.2215502 -3.1296937 6.1604285 8.4384 0.6079764 10.128843 2.500871 4.0585723 3.581364 3.197452 -4.2093735 1.8160247 2.9138083 -3.8524518 -6.2982078 -4.011819 10.308094 -5.7583632 -3.4868436 6.7642794 10.590343 1.7008536 6.356496 6.8735757 2.4331484 -0.36523074 -2.5384471 -3.7927516 -6.3351765 -0.8179784 -1.2911545 -1.5242658 1.9663132 5.0062575 -6.4290185 6.2225895 1.7791761 3.1335638 -4.215474 5.6400604 3.1456192 5.90781 -4.918171 -0.14087403 -5.506491 0.3669392 -7.077327 4.5824113 8.666908 10.962269 -2.0024374 -5.466469 1.0929947 2.7437823 -0.1323789 -3.6521895 -0.774563 0.088971674 9.898956 -1.8090233 -3.2872884 -7.5716705 -0.92846376 6.016735 0.5251492 1.3375984 0.11157571 -1.5629855 -10.501344 0.64576876 -0.5884504 -2.1368256 -8.392637 -5.257814 4.348775 -0.8695663 -2.5449588 -3.9532049 0.23678218 6.6664605 -5.80646 -8.256141 -7.2861066 -3.061857 5.017335 -6.0610633 5.175401 5.8641667 2.1462069 8.625817 2.5401921 -4.744028 -6.3228683 -2.8538988 11.264494 -6.904512 12.360422 9.20725 -1.4294664 1.8819541 8.96309 1.7609974 -12.873805 9.237159 10.349207 3.9171898 -5.4406686 -6.952511 8.310001 7.4666686 0.045188934 -2.0172303 0.3372518 6.002313 13.881508 -14.136068 -4.535459 5.860675 -10.863835 1.0662471 11.245805 -5.698528 -13.232589 3.214694 -0.25618201 -2.4132814 6.8476562 0.073193 1.8314676 -10.294485 -5.531971 -1.5266327 -8.398378 -4.3602023 6.4213653 -8.542723 18.203236 7.3354297 -6.6245403 -3.7665517 -3.0378628 -1.7653984 10.229996 -1.9922367 5.1613626 -6.870689 9.978789 1.2945534 -9.317595 -3.3203006 11.011778 -1.9796226 -7.0367317 -0.055644326 6.9001355 3.7433898 -11.282636 4.1592855 -1.5612047 0.72379875 14.209396 -0.8253292 0.58040917 -5.433516 -8.219014 -3.2310627 3.3928797 -1.8321737 0.72755486 -4.108739 0.044211924 -13.892517 2.3961716 5.10141 -0.85489947 2.2722182 2.1968374 -1.5971034 10.358755 3.538955 -3.5701015 11.131486 5.1512017 3.3785458 9.07168 4.6408434 -7.767767 2.162162 -0.40416113 -1.7889 4.474235 -9.022664 -11.382113 -1.6142395 -10.671975 3.5951922 8.2182045 -6.004337 0.929156 -2.8736334 2.285219 12.353563 -0.22478512 -4.9775906 -1.6750255 3.6726239 -0.14578642 0.28425917 -0.5475376 1.9010347 2.5085251 -6.6832786 -4.3931284 0.94725496 -1.7082845 -6.3718567 8.097596 -0.729091 -8.907355 2.8876007 6.1543837 7.928719 6.4219255 -1.7835603 -8.079013 -1.3288292 9.411738 -4.9463997 2.3340933 -8.579744 0.010102166 -5.0927887 -7.6370206 4.7961245 -7.778863 -1.5836767 0.6822705 4.1126285 5.125603 3.4635148 2.83222 -2.2002945 5.314254 14.574183 16.405684 -8.277108 3.6828337 7.05516 -1.8596994 -0.17287484 -12.066551 -8.5997095 -3.0555973 9.9232235 5.3723927 -1.1769907 6.0391903 -2.1252825 5.8136315 -3.398761 8.274429 1.9163588 7.207557 -7.0616097 3.9946263 -6.0425525 3.0652723 3.5723736 2.771501 4.100982	Mercapturic conjugation of Boscalid is a member of biphenyls, a member of monochlorobenzenes and a pyridinecarboxamide. It derives from a boscalid.
657275	0.48157167 4.5129786 -1.3191968 -2.888452 3.812342 -3.8623953 -4.627602 3.355425 -6.334175 4.9928784 5.8592653 -5.9007154 1.5234456 0.94299924 2.3521943 -4.0293937 1.6730589 -0.31766498 -7.7775044 3.4319377 -4.4741774 -3.225742 -1.4374174 -7.00616 0.39389873 3.0705876 -0.35373566 4.0185204 -1.4375678 -7.2746196 0.11112194 -2.4517791 -0.8299055 5.337792 1.8214133 3.5743852 -0.18607667 6.8953185 1.04984 2.3349562 -3.192205 -0.3912989 -1.5753644 -3.227492 -2.349061 0.5308002 3.8098361 -2.955222 -1.6770103 3.5336416 5.4130745 -0.08042413 2.8650024 3.5388427 0.6735385 -2.2176204 0.7581257 -3.8786871 -3.3241222 -1.4844165 -0.057702348 -1.7394705 2.3364365 2.9089649 -0.18075755 1.8122907 0.9611243 -0.5298748 -2.2878993 2.9445395 -0.21100609 -1.0168412 -4.4082546 2.064161 -2.181783 -0.46908963 -1.2130469 1.9579151 5.6435885 3.8048987 -0.37634322 -2.9326398 -1.6766324 2.2815711 0.44481093 -1.8830006 1.4500968 1.5504514 5.754842 -0.14230552 -0.48533022 -0.542022 -0.9109167 1.5295186 -0.1770206 0.9944488 1.3969748 -1.6345521 -0.37977403 1.6236893 -0.44029504 -1.6360672 -3.2020872 0.081450135 -0.35468343 1.446877 2.2950525 -2.009562 0.5329522 4.2227273 -5.15886 -1.4867194 -5.8015428 -2.2029324 5.382198 -0.7255855 2.5202472 3.8233752 -0.94592416 5.2280855 4.0319963 -2.376301 -3.7477674 -0.81600076 4.8688903 -5.911028 6.1185403 4.6995463 0.96670043 4.922937 7.3692703 -1.0948818 -6.345907 5.352281 4.286731 1.6067921 -0.7532263 -2.3742614 4.699718 2.1977978 -2.5702868 -0.2400737 -0.25421566 1.20435 5.3662243 -5.455285 -0.41968048 3.6773593 -4.9874544 2.0122957 4.987362 -3.199193 -6.1801486 2.2192404 -2.9743528 -1.1264458 4.6781955 0.79418457 3.6199603 -4.372576 -2.3549778 -1.8727944 -4.7362466 -2.6493347 6.7153473 -2.2071335 7.632732 5.884216 -4.284369 -0.02226356 1.4297991 0.7709354 4.1929703 2.0278027 1.878828 -2.3695068 6.7817974 2.7688432 -7.0805182 -3.9300277 4.9875507 0.03446652 -4.3641 -1.2536235 3.8473923 1.4820266 -4.865715 3.249056 0.51234865 1.231221 5.3070745 1.3138247 -1.777701 1.4070053 -3.1797903 -1.4944382 2.56963 0.98609096 0.50644326 -0.24554189 -0.876872 -7.3977556 0.5931254 3.0187678 0.27813548 -0.6896258 2.2561958 0.62577283 3.17101 3.3772452 -3.2230372 6.0677266 5.0150743 -0.21015304 4.329077 1.9615147 -3.4408393 2.2022815 0.24787322 -2.0731575 0.4147086 -4.343959 -5.608191 0.59848964 -6.3799834 0.7210644 2.9441578 -1.1457253 1.6426553 -1.9708716 1.3263228 5.81497 -2.0372956 -2.8792155 0.5996866 3.3723695 -0.1522648 -0.50075316 1.8128452 0.65551054 1.9751627 -0.4320168 0.16092888 1.2132921 -1.7357683 -3.3841197 4.5701213 -0.5066303 -3.7403152 3.3838706 4.279403 2.760486 4.042455 1.6559097 -3.2460148 -0.6979846 2.9919887 -2.516186 0.43688893 -5.3521423 2.1145763 -1.873243 -3.4499042 0.40494484 0.51791155 0.72478706 1.048028 1.2037197 3.8666024 3.2315812 0.7016739 -0.9151817 3.8973083 3.996642 7.686545 -4.0060763 0.19996804 2.0397592 1.7730645 -0.28111956 -4.4647694 -4.5212374 -1.6904763 4.2900257 4.057361 -0.0895251 5.1432605 -1.3876632 1.1200826 -1.3581727 4.361296 0.9385154 4.1959276 -2.711393 1.9506115 -6.408021 2.327941 2.856545 2.414324 2.7439642	Procainamide hydrochloride is a hydrochloride which has procainamide as the amino component. It has a role as an anti-arrhythmia drug. It contains a procainamide.
441006	1.275432 18.415415 3.3682277 -1.6197543 4.0280867 -25.972858 -3.3992798 8.069485 13.68117 6.654687 5.2187657 -12.451718 -9.402495 14.62855 6.541304 -1.7180098 5.7044387 -4.5875783 -31.877846 13.935231 -12.715419 -14.478101 -18.201977 -6.209716 -13.279485 2.9138577 -1.828706 10.265198 0.96948415 -10.192837 3.8594465 1.4006457 3.9085069 8.835939 21.42472 0.5595657 0.16501302 12.189252 2.8611472 -5.418116 -13.173202 4.445673 -4.839002 -4.1212263 -10.373779 -0.062406465 2.93888 4.345071 -0.12588498 15.286073 13.232567 -4.5443244 9.557341 5.119279 14.852155 -2.7986581 -2.2428179 3.0204852 -8.299012 -8.006654 2.9981985 -8.772041 6.812625 9.435046 -7.593362 -0.8751536 4.3507576 3.5385184 1.5561556 -1.3015023 0.9521408 5.266403 -14.487878 5.0965395 -0.26633948 -0.09572396 -17.012178 14.395012 2.1977875 5.1133275 -6.470889 -8.5042305 -0.63884664 5.4439573 1.20383 -1.0714719 14.896739 3.7645988 11.353925 -9.248162 -2.7488825 -5.8624177 2.8514402 -1.0623523 -4.0969477 -1.3597202 10.873599 0.10885106 2.260212 -2.8353593 9.246055 2.3177624 -15.447893 -1.0996003 8.254124 0.058245897 3.4870908 2.880235 4.3270254 10.420448 -11.450494 0.87746 -0.87382436 -4.2558007 19.099562 -7.0636053 -4.2573066 3.3583672 16.1325 8.740683 13.680607 0.9717242 -24.42873 -0.8455235 9.505311 -18.243504 23.930763 11.752338 -9.738585 12.969161 3.041896 5.586095 -15.943596 16.984072 29.09967 2.8869355 8.935336 -2.803321 20.186281 16.773268 -2.480226 -2.8637671 5.204137 9.590081 24.676311 -11.279648 -7.094924 22.686014 -19.576193 2.807643 15.393142 2.6399503 -21.509829 1.9606731 -3.236241 6.855238 21.740696 15.645634 19.238276 -8.831341 -11.818852 0.0053039417 -17.996931 -3.5854576 5.7067995 -9.25438 33.89842 6.4595256 -8.194987 -1.8798648 7.915958 6.9679203 13.651914 -7.870573 -0.33909485 -0.84893364 15.06237 7.0141954 3.2417355 3.0870783 -8.55476 -0.7541888 -6.727799 -3.8360045 10.227801 -3.5508008 3.5824864 -7.000343 1.6470214 -5.054999 14.201894 5.833006 2.1403856 1.371147 -3.3284128 7.597163 0.510326 -4.2512474 -2.25192 -1.1832473 0.23087314 -4.8158 10.4342375 15.054821 8.013869 3.2550106 -0.8468244 -5.9340963 7.010859 11.681135 5.4753695 2.9420433 -5.238709 6.3695984 -4.221638 11.563579 0.9462683 7.5503764 7.493253 -5.9756684 -3.226655 -15.132041 -3.5409362 8.539595 -8.196289 -12.988846 -7.0584855 -1.7757999 5.4868083 -2.4956927 -0.31453955 7.9164515 0.9152305 0.96387273 -2.2107859 0.012106001 14.436076 -1.0420479 -9.005151 -7.387256 -0.83457756 -6.5652585 -5.025938 -2.014958 12.69589 0.16469842 -0.41564354 -8.151366 -1.567508 -4.410013 7.7675223 6.638318 1.519829 3.769758 5.306685 11.3702135 -1.6656802 -20.40857 -7.2969856 0.9613435 -8.141268 -5.18666 1.7230039 2.7675014 3.2308505 -4.88039 6.172195 3.21899 4.5841413 -1.1140757 1.5136964 5.866441 4.235688 -5.1963873 21.696884 11.914312 1.204556 -11.259177 2.2359211 6.2360997 5.0765924 -6.893278 -1.4963254 -0.17715275 9.0134115 -13.418442 -4.456669 -7.884325 8.578377 -3.1619265 5.1216955 -6.4703226 16.471228 -6.922134 2.6987681 -14.133559 -5.234443 0.33636078 4.98063 5.334239	ADP-D-glycero-D-manno-heptose is an ADP-glycero-D-manno-heptose. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an ADP-D-glycero-D-manno-heptose(2-).
69325	0.18702868 2.41149 -3.4596453 -1.0995319 0.16855937 -1.6713268 -5.0086756 1.2966663 -3.153112 3.2833831 3.206651 -4.501842 2.57156 3.2247233 1.5003195 -1.3656135 1.9964035 0.21317473 -5.7428913 1.5400876 -0.62955695 0.18562412 -0.0031256676 -2.5254319 0.43088162 -0.99759406 -0.81439304 3.2193937 -3.1646142 -4.449241 -1.0401018 0.7452477 0.6449329 2.6369977 -0.7048024 1.563596 0.16002548 1.3536657 0.5107069 -0.15937051 -1.0797071 1.6411846 1.0840634 -1.4589642 -1.753717 -1.8680512 4.12691 -2.843233 -2.1517363 0.8089059 3.6672542 0.073456295 1.2952411 1.9451318 -0.46806723 -0.40959537 -2.5417533 -2.3197072 -2.030311 0.13439488 1.2105955 -0.6435943 -0.49651265 0.9783637 -1.1283565 1.6539268 -0.015580382 0.2706498 -1.1957781 2.0435684 1.5217206 0.35419428 -1.5451179 0.72750896 -1.5679212 -1.0205456 -2.1076 0.7879281 4.538869 4.661484 1.7345762 -2.305447 -0.26981902 2.6349611 -2.6824603 -0.93446106 1.4447137 -0.34977117 3.6912103 -0.88851905 -0.78596675 -2.6758704 -1.464137 1.0790727 0.69880074 1.1002554 1.9571517 -1.1881671 -2.939781 1.2564329 -2.039788 -1.2467699 -2.8563688 -0.0853965 1.9473723 0.71730196 0.758763 -3.4129398 0.55737334 1.5085999 -3.2110083 0.21887082 -1.9482739 -2.0238495 2.2121718 -1.0245553 2.326824 0.16312034 -0.7917036 2.6200955 0.34843618 -1.8912117 -1.1884061 -2.0665398 3.9109294 -1.6277738 2.1644688 2.653052 1.6651413 2.2445648 2.444759 -0.46503842 -2.1615748 0.2880302 0.35784546 -0.7935767 -0.87073994 -2.6706412 0.4020583 2.045336 -1.0654951 -0.37176323 0.89970493 0.13469824 5.078745 -2.7211933 -2.0013576 1.5892147 -4.0422573 -0.16469924 3.3368838 -3.510912 -3.524396 0.42053205 0.57586396 -0.62510794 0.019441336 1.1818686 0.124620214 -1.813181 0.04557856 -0.5834553 -2.5614796 0.02301243 3.053602 -0.9432554 3.9804778 2.2873907 -1.459862 -2.7152634 0.17003837 -0.25449347 2.9072227 -0.54877216 1.7047013 -1.7175937 3.5602028 0.1950931 -3.425189 -0.55468714 3.4439828 1.4702421 -1.3231018 -1.3600562 1.2566353 1.6248635 -3.9092166 1.0551145 -0.4133884 0.34164807 4.9743743 -0.4754338 -0.45673177 -1.3974513 -3.2153077 -1.0342942 0.58039266 -0.038350664 0.77350515 -1.3333577 -0.33286348 -5.526292 0.5421694 1.1503721 0.7960205 0.64141417 0.37189135 -1.4034619 4.6634183 1.6818752 -1.9160641 5.203444 1.6132599 1.2833048 2.3393562 1.5431238 -1.2226186 2.6270347 0.38850138 -1.9711903 0.4929147 -5.163879 -3.0182412 -1.9050833 -3.5217125 0.9640785 4.2604427 -2.6785924 0.6726183 -1.0108116 1.063688 5.4928236 0.36613557 -1.3758991 -1.2198462 1.7066656 -2.2409174 0.2650674 1.0247142 -1.2616138 1.134975 -3.0773373 -0.7920369 0.4925979 -2.3192744 -2.0809088 3.450896 -0.44152504 -1.6757735 2.7685552 -0.6112911 2.9452105 2.4380825 -0.2695425 -2.0759616 1.0864401 1.3856575 -1.7654155 0.17573532 -3.501013 0.45242888 -0.8473447 -3.3472705 1.037753 -3.2304916 -0.80647933 -1.1924431 1.4377418 -0.2637715 2.0104134 0.16634054 -0.7353293 0.27772596 5.0011816 4.019473 -3.9911766 2.042161 4.9568324 1.5306293 0.12424416 -3.9852552 -5.02326 -2.7717493 2.728633 2.5535347 -1.4131128 2.484854 -0.3743075 1.7620536 0.6794902 1.0436865 0.7853273 3.9942327 -0.83705914 0.90591085 -2.0559764 0.95811826 2.3132272 0.84820604 1.9219636	4-tolyl isocyanate is an isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other. It has a role as a hapten and an allergen. It is a member of isocyanates and a member of toluenes.
14825317	-1.749132 4.0291214 -2.7172956 -2.2500002 -1.5344671 -7.31053 -5.7749805 0.83651197 1.1294084 1.5373249 6.5774183 -7.8716826 0.23687673 10.793184 4.6834955 -0.5413094 7.188188 0.61918294 -12.019979 5.357235 -2.5853136 -5.672838 -0.06529507 -4.7779107 -0.705763 -0.3134493 -0.4458577 10.408719 -2.5477593 -2.713292 1.5268546 -2.5441127 3.6540837 5.806461 2.0575938 3.5038013 -0.74711835 3.0375092 1.2183203 -1.2649986 -1.7240443 2.313707 -0.7803465 -7.216305 2.3910892 -5.247927 6.299935 -4.800817 2.3843691 6.938111 5.4996247 -1.2596724 3.9876385 4.0214677 -0.045912556 3.4909213 -4.6045413 -3.516726 -3.092492 -2.1713305 -2.5092564 -3.0418086 -3.4636254 3.821868 -0.5698364 -2.762419 2.8754575 4.093456 0.76067966 4.001515 2.4490552 -0.13569343 -1.342969 1.014962 -0.866407 -4.3492646 -7.9947853 11.159338 7.733729 9.254299 -0.92705655 -4.586639 -0.7969769 1.4918455 2.3885138 -2.1550379 -2.208448 -3.719348 10.754166 -5.124651 -1.512314 -3.0007458 -0.5351573 0.7669113 1.3082587 2.5318635 1.9020756 1.097777 -2.1776333 -0.8388449 -0.026511608 -8.5503645 -8.376801 -2.0633636 3.8514674 2.4914036 -1.1972823 -6.9604163 0.8161205 1.2235172 -4.125191 -2.4902797 -2.9483938 -0.29117876 7.3400884 -2.3303623 0.55565965 -1.5569456 3.2464337 5.5908456 5.357182 0.18759556 -4.737519 -2.802089 8.025601 -8.951853 7.8493547 4.6283216 -4.4197965 4.1631603 3.617158 0.95811677 -8.034624 1.9355396 10.994006 5.271056 -0.28232974 0.30893803 4.806281 9.082533 -4.639775 -3.021174 -3.4866266 3.7976222 7.6793876 -6.5197077 -3.0627885 1.7342818 -6.188622 1.801363 7.091809 -2.1143458 -14.051376 2.8229144 -2.855055 2.5460227 7.6369414 1.6449654 1.6605291 -7.2748847 -6.449005 1.1511064 -2.5693884 -4.50288 6.7016654 -4.6097827 11.674327 6.2934484 -4.961555 -3.9902558 -0.19572403 2.8507984 4.996136 -1.414617 0.7754772 -1.4231653 3.1896846 3.7853785 -3.543838 2.5331392 3.7383947 -0.8430758 -8.298309 -2.9966145 4.1189127 -3.100425 -5.734986 3.8605585 1.1613313 2.9592206 2.8849258 0.5013634 2.1196938 0.3629575 -5.6204553 -0.8065013 4.7917914 -1.8768804 0.001501441 -0.57750267 1.4000821 -6.4230657 3.025483 5.0187507 -0.33240923 0.7499505 -0.8776042 -0.82042414 3.8161013 3.124941 -1.4634209 4.1291637 0.15252624 -3.3310459 2.8834503 1.3496882 -0.98696 2.1963866 -0.19324753 -1.7801658 3.6799603 -7.033839 -5.040704 0.8031508 -6.259757 -2.7303007 4.6710443 -1.9412111 0.07262726 -4.461587 5.5745077 7.1716914 1.7252092 -3.0340223 -2.3058171 1.6298206 0.58207613 0.4465992 -0.607978 -3.40896 -0.5520756 -5.569926 -5.244935 -0.32642877 1.0776445 -2.074799 3.302145 0.32214835 -2.0072107 -0.6889611 3.152269 5.436188 2.4445724 0.065283544 -2.2324471 -0.34231892 3.5384665 -5.874272 0.82501614 -4.6213865 -0.73464894 -6.159427 -3.8493698 3.3983958 -6.160812 0.37457982 -0.76989305 -0.09792289 2.2507946 3.6363192 2.3708487 -3.584709 1.2303321 9.643522 8.948055 -1.8266556 3.518742 2.978888 1.8510449 -1.8123213 -12.088887 -5.883012 -6.205181 6.186791 7.4835677 -5.8828754 1.8817773 -1.5371974 8.529776 0.051394343 1.622648 0.15714535 9.873949 -2.4156005 1.6437327 -6.922648 3.0975447 -3.6938262 2.0850084 7.003162	Semiviriditoxin is a naphthopyran that is 3,4-dihydro-naphtho[2,3-c]pyran-1-one which is sustituted by a 2-methoxy-2-oxoethyl group at position 3, a methoxy group at position 7, and hydroxy groups at positions 9 and 10 (the 3S enantiomer). It is produced by the fungus Paecilomyces variotii, isolated from the larvae of the mountain pine beetle Dendroctonus ponderosae. The biological precursor of viriditoxin. It has a role as a fungal metabolite. It is a heptaketide, a member of phenols, a methyl ester, a delta-lactone and a naphtho-alpha-pyrone.
16738684	-1.6643846 10.040882 0.42600733 -1.7848443 0.39885527 -20.54437 -6.252754 2.822913 6.9510303 4.1350203 4.5952573 -8.498312 -8.451844 14.667938 7.9275703 -2.0299156 7.9665623 -5.431584 -25.601295 12.2304735 -8.047143 -12.697557 -8.422977 -7.7486653 -6.6517334 0.230724 -1.1611171 10.147618 0.7560205 -6.5290074 0.5043404 -0.9010115 6.409698 7.271438 13.211235 3.4843225 -0.51485634 8.291022 1.0976878 -1.4258035 -10.981119 5.3693843 0.3040466 -3.1533415 -1.6802137 -2.3200743 7.3799853 -0.08981845 -1.1365744 17.603619 10.925948 -2.3417292 8.48674 3.3473625 7.313735 0.770297 -5.4868646 1.6959628 -6.9154882 -0.4622226 2.2035465 -5.9999366 -1.6643021 5.8109207 -4.5804358 1.4354421 1.1101059 4.0000877 -2.2147272 -3.6352136 0.48049477 3.6185377 -7.289268 4.8705926 0.56048435 -6.4486666 -15.129136 17.569723 4.336287 8.091557 -4.5806623 -9.4904995 -0.69377637 1.7751999 0.96781194 -2.4952285 7.5446506 -1.9739288 12.517181 -5.9710383 -1.556812 -9.349488 -0.65253216 1.4245622 -0.6335004 -2.856417 5.3956804 0.8803894 -5.2518153 -2.9803898 3.0049334 -5.358933 -13.429246 -3.2314138 12.245945 5.249793 0.97726715 -3.6275017 3.8529446 2.1618874 -7.33361 0.91392106 -0.58947706 -2.7114744 18.044117 -11.016397 -1.4973383 3.9113555 10.360377 10.58938 9.039387 1.8586032 -13.214224 -5.2362204 11.924362 -20.387197 12.923425 10.153257 -11.81886 5.7995496 3.336013 3.819629 -14.403366 11.305955 22.68017 7.705211 2.324399 -8.657162 7.951578 15.464791 -6.5272026 -0.4137655 1.4832224 7.8594427 24.455795 -8.484977 -5.795939 11.452057 -13.200249 1.6902844 16.341612 -2.858523 -17.422985 4.3545475 -3.9347913 5.7146664 15.494874 5.6081305 13.715763 -12.149679 -13.419467 0.3647563 -8.547252 -3.9042256 10.68274 -3.0802445 29.159937 9.010462 -8.142989 -4.177276 6.2741113 7.4199038 11.621647 -4.1181636 1.039397 -1.1326048 12.17616 6.0363955 -7.8946943 0.9454591 -1.8170437 0.51248085 -14.087814 -1.837901 4.3505025 -1.7350228 -2.501311 -3.2812865 -0.66276 -2.727953 11.2732525 0.82206666 1.6163797 2.9141624 -5.1179204 3.4025457 4.6358113 1.3378235 -1.0500236 -0.4679858 1.0632315 -9.368127 5.254952 11.772222 4.7968163 0.20514579 -1.9603777 -2.33429 4.2900276 7.4271793 0.12998249 4.2480445 -5.2256927 -0.8776391 0.8502972 8.104734 -2.4046113 3.19803 0.72143686 -9.064573 0.6785597 -10.409942 -5.764423 2.0839086 -7.7483735 -7.1261506 1.6221693 -0.93646616 6.31613 -2.6944952 3.4954073 9.398357 6.2184763 0.9663529 -5.9310293 -1.1041309 5.4495006 0.65968716 -8.969698 -5.860022 -3.0194235 -8.885401 -6.3744273 0.12674357 6.97441 -0.6549109 4.943835 -5.2685413 -6.530765 -0.15081298 2.5515878 7.878144 0.10445239 2.4867506 0.8662518 7.1982565 4.4362054 -15.443535 -3.3081207 -4.1500764 -7.7903833 -5.987611 -3.4850142 4.456932 -5.32212 -4.943645 2.096169 2.4828231 5.867129 5.327979 4.785679 -1.5482692 1.1382757 8.965759 20.951849 8.343688 3.6762757 -0.2602582 4.491733 2.8113809 -6.0311747 -10.946786 -4.081981 7.2578588 8.680645 -9.540019 -0.32646224 -4.6749096 13.303772 3.4012845 2.6210072 -3.1343498 19.603127 -3.1536303 6.102905 -13.49711 0.06978826 -3.661126 5.2838364 7.035132	Flavonol 3-O-D-xylosyl-D-galactoside is a glycosyloxyflavone that consists of flavonol attached to a D-xylosyl-D-galactosyl residue at position 3 via a glycosidic linkage. It is a disaccharide derivative, a glycosyloxyflavone and a xylosylgalactoside. It derives from a flavonol.
6420019	0.118349746 8.0033655 -2.4167674 -3.9419622 0.55265003 -4.933133 -10.546354 2.207388 -8.095985 2.3207731 5.3135614 -4.924649 -1.8777401 8.107461 1.7727753 -1.0484962 3.675179 1.6536005 -3.9952152 4.9230757 -5.1788683 4.0141726 -3.8055334 -6.1605053 0.16163841 -1.8830624 -1.7380837 8.126837 -2.3676326 -4.1001325 -1.0062597 -1.7918161 0.764333 1.909394 -0.29245523 1.4639626 4.85365 1.2189497 -3.0683048 -1.4246461 -5.1993294 1.2926879 4.675703 -0.7613904 -3.4291832 -1.9704831 7.2722507 -5.9535537 -0.67567766 -0.43458074 5.9195123 0.0951481 0.49719065 -2.3728042 -6.3443327 -0.6913248 -2.541942 -2.9750264 -6.5852075 -0.5200432 1.3318086 -0.3516214 -0.54264367 4.5020633 -0.03991347 2.993123 -3.882037 -1.0739102 -1.4843049 2.820283 -2.3208246 4.283562 -1.8124509 -0.23409806 -0.82021964 -0.82376635 -0.12368388 8.518636 4.9738917 7.3198476 0.50639373 -3.3912773 1.2349496 2.585996 -1.7195672 -5.4322257 3.9521303 -3.540911 10.419977 -2.3626237 -1.2516625 -8.416597 -1.8637496 1.535383 -2.973845 5.1763096 -5.91668 0.18159884 -7.997846 1.1992033 -2.2029042 -4.6075315 -4.8929095 -2.7567782 2.851702 2.243043 -0.2979355 -4.1833577 -0.71850705 1.8636124 -0.14018823 -5.9274735 -4.1648393 -1.9193238 9.138169 -5.417778 1.9764838 1.9950397 1.3129689 3.8743694 -1.9130331 -0.98203236 -4.6672745 2.2591877 7.8377733 -6.5761256 4.2179704 6.9400816 2.5457678 0.44240656 4.006895 -0.08435261 -9.808293 4.268874 4.453955 2.1719248 -2.4201632 -4.946005 -1.8105764 1.5715837 -2.7320468 0.90033233 2.9243186 3.510411 9.425448 -3.0092158 -2.2452958 3.3796365 -4.809928 2.4481485 8.066364 -7.1332235 -8.692104 1.3303148 -2.1570837 -0.6937603 0.6278809 0.18510967 1.3468705 -6.7750864 -0.49042138 -2.135871 -7.7396026 -3.1983466 0.059622258 -3.83166 11.6607 3.3290114 -1.5933768 -4.856999 -3.0742319 -3.4490635 6.659754 -0.3883047 3.7464569 -3.3533225 2.064489 0.29317877 -8.683228 -0.35170272 8.571069 0.71665674 -4.2311087 -0.80755687 5.036366 0.7595414 -5.349524 4.337899 -2.9282045 2.116941 8.2673235 -3.6914604 0.84332 -4.1245313 -6.2908654 -2.0320168 2.800634 0.004103586 -0.43152758 1.575125 5.003168 -7.8180194 1.4966125 1.5319729 4.046201 2.6864486 3.6545405 -3.4790857 4.469126 4.5469494 1.8986347 4.3435545 0.33432057 3.5664244 4.9560704 0.30925512 -0.8249435 0.21461803 -3.6636007 -1.6285949 6.2316427 -10.044073 -4.4742813 -7.877462 -7.920886 -0.68449914 4.399205 -3.4884696 -0.7559122 -0.46050003 1.1330385 5.866363 3.4321468 -0.79238564 0.359183 0.53970313 -4.7044396 1.1785164 1.1669292 -1.6691873 -0.76200783 -6.9055786 -5.9607925 -0.06321934 -3.5863647 -3.0167873 1.0819998 1.2740836 -6.7775154 2.1584568 4.41455 8.393298 6.664794 -2.1400244 -5.432333 1.5839268 4.4554152 -3.567459 0.67936337 -7.01344 -2.9745162 -0.7615279 -6.3747725 3.0297332 -5.6935163 -2.7972922 -4.550278 0.5049014 1.9570005 5.58949 1.1325213 -2.9022744 -0.68052244 7.1695256 11.43377 -6.202488 0.09359035 3.0256288 -5.2962 -2.258617 -9.536564 -5.796417 -6.953261 7.054007 3.010452 -2.1429837 3.9034986 -0.23331225 2.4049265 -1.8924111 0.9970221 -0.3654888 7.941959 -4.2263093 1.2693937 -5.722794 0.07135956 0.46722585 -1.010389 3.5394487	Cyclizine hydrochloride is a hydrochloride salt consisting of equimolar amounts of cyclizine and hydrogen chloride. It has a role as a H1-receptor antagonist, a central nervous system depressant, a cholinergic antagonist and an antiemetic. It contains a cyclizine.
5477073	3.1157773 10.9210825 -5.182839 -3.683818 2.2738094 -7.5052915 -14.541748 3.7709286 -11.455605 6.4907346 12.409634 -9.478517 4.3066196 15.475078 7.8757515 -6.196812 6.1485267 4.2850456 -12.469481 5.4150233 -4.577344 -1.2116559 0.58072424 -8.778358 0.19732606 -0.8122113 -2.2578588 11.498824 -4.120886 -9.703809 -2.8909488 -1.9123185 3.9122872 5.1547074 2.297428 6.0980535 3.7282448 2.5780406 -0.19938888 0.097248375 -2.227123 2.188122 6.1621423 -5.1703997 -2.3917458 1.562904 12.804889 -8.460679 -0.98291665 -4.1625595 9.625544 0.0050901473 5.695186 5.5300813 -7.4969606 -1.4810477 -6.527535 -9.133554 -7.437976 -3.171801 0.5869642 -0.8338978 -2.474585 5.7134194 -2.7201374 3.7867882 -3.519847 -0.22103165 -4.077976 0.7919007 2.1178057 2.0191824 -4.130943 -1.8247476 -3.3200557 -3.320354 -7.810699 11.227495 12.171511 10.6549425 5.7359924 -4.7041345 1.8968027 4.9115086 -4.1512656 0.81473035 0.65317726 -4.2503834 13.472942 -4.734859 -3.0035646 -9.569084 0.88520706 1.406445 -0.38899696 5.324513 -0.86579835 -0.14271185 -8.836814 2.7971187 -2.970698 -9.564209 -6.890078 -1.0801904 1.806552 3.6970072 2.7374477 -7.167731 3.0471697 4.630374 -4.301618 -3.5934052 -12.733513 -9.031223 8.750286 -4.014085 3.3681655 3.9639833 0.4120958 13.004967 5.7625217 -5.43416 -4.335451 1.5108492 14.203608 -14.448665 9.842053 9.413366 2.5257838 6.0804977 7.7055545 -2.053164 -13.417032 2.871084 11.4390955 3.5510912 -3.449673 -9.1921835 0.51313865 9.208087 -4.2793555 2.8025005 2.9712343 5.8365107 15.263678 -9.022463 -4.6078515 5.88831 -8.559955 1.1904004 11.99103 -9.114415 -16.560997 3.8948274 -3.5952802 -4.2869506 0.42605203 1.8374572 3.6104615 -13.2000065 0.20104882 0.7450246 -9.592146 -4.52659 8.46901 -2.9543478 14.446591 9.050806 -3.8023288 -4.1072555 -0.24275762 1.8427997 9.345707 1.2450521 5.347139 -3.8040571 7.9882507 -0.68823045 -10.05564 0.9088638 12.602253 -0.36534253 -9.522425 -6.5483212 5.754505 -0.4895169 -14.316194 5.6244497 -6.261803 -1.8755394 16.159887 -1.6779225 -0.016172703 -3.4997554 -4.753727 -3.97619 5.655079 -2.7591732 -1.840322 -0.37917495 7.6759534 -14.872898 1.4418906 1.48767 2.0229821 3.1320062 1.9300709 -8.075985 11.286801 1.1336033 -2.4429305 12.358691 7.2053776 4.6400557 9.9973545 3.2506886 -2.0355678 2.5755358 -3.9604912 -4.084505 6.463746 -11.784455 -9.736566 -9.612639 -11.837166 1.7473747 9.199164 -6.187253 4.8383512 -4.817165 6.521149 13.689388 5.489032 -4.591783 -3.0472186 -1.7627423 -6.7199006 0.48474053 0.26320615 -3.8113396 1.4209673 -12.007926 -5.8484106 0.096860774 -3.1979792 1.015651 8.131596 1.7956574 -8.756759 7.542308 3.896066 11.558489 9.150922 -3.3598454 -6.1383076 -2.2781427 6.630918 -1.8215941 -1.26551 -16.439932 0.5661987 -5.4121447 -12.595294 5.011385 -8.512648 -0.09299385 -2.4622376 3.4828103 3.9140139 8.3516445 3.6213002 -4.655189 3.7190056 14.842348 11.28565 -5.2452273 4.5407977 12.547967 0.012970835 -3.021026 -12.010166 -7.2150908 -7.8278737 11.278755 4.014681 -0.8020071 8.058786 -1.0480934 5.2396035 2.0922232 4.800528 5.2956314 8.419952 -3.698651 5.9909096 -5.9313946 1.2565864 5.6885395 2.680387 2.8813527	Carbocyanin DBTC(1+) is a symmetrical C3 cyanine dye having 1-ethylnaphtho[1,2-d][1,3]thiazol-2-yl groups at each end. It has a role as a fluorochrome. It is a cyanine dye and an organic cation.
56602467	8.725121 5.2197366 -0.982984 -4.5141234 -7.0315156 -4.0519967 -5.547128 -1.598247 3.620172 12.144765 11.5471115 -8.242826 -3.2003305 14.177088 3.735691 -0.6140163 19.581364 -5.3045316 -11.735066 5.249063 -3.731498 -15.907772 -11.058953 0.39387828 -12.832521 1.5775326 0.50127894 20.818396 0.7667786 -8.165701 3.3252509 4.1911407 -3.6807084 7.1162224 15.094396 -1.8746972 -1.8650103 7.107674 -4.4691176 -1.2901589 -7.8561015 6.9710665 17.78435 -4.670305 -2.658092 -2.8918695 1.6428471 -1.2942536 -1.3596039 6.9401493 8.400404 -9.177011 7.359772 -0.004198879 5.569902 12.226189 -2.0463436 10.844508 -2.5373087 -1.0553194 9.990323 -9.312939 -3.6397445 18.421001 -7.0622168 -2.4899182 4.740128 3.6655777 5.6362185 -5.4885454 -8.859901 3.456802 -12.225867 -0.94863373 5.780393 -6.5094366 -4.722634 13.064603 5.2987404 5.650944 -6.7661853 -1.5503484 -2.58152 11.42583 3.826405 -8.463639 5.4463315 -7.1502066 15.069711 -3.959762 5.691021 -1.6017607 -4.996586 5.121453 -2.548741 5.393463 1.7003287 4.5473566 -5.666225 -5.5795493 4.2039857 -14.395627 -9.868249 2.2395666 7.2804585 8.335454 -10.989179 -14.201126 -5.649905 13.314781 -11.021727 6.662838 5.041479 -0.29782307 9.268804 -9.402422 -0.056872368 -1.084396 8.364627 11.648621 3.4142992 5.5257583 -2.599666 -3.6018105 11.002389 -17.340975 13.756791 4.1626215 -5.377804 11.039403 2.055225 1.7891581 -14.364396 5.763216 11.717425 6.1407 5.186621 4.836873 15.092954 10.750996 -9.729385 -0.5540863 0.572606 6.488233 2.9293818 -11.322045 -8.453452 7.7715487 -8.190635 -0.6852304 -8.015721 -1.4579186 -8.992447 4.6389084 9.877391 -2.492031 6.1698103 7.98712 12.654165 -6.7555614 -9.91166 4.1331396 -6.8515472 -6.625862 -18.295364 0.5650456 13.690525 5.210053 -10.716539 -4.2745748 2.2836752 9.534741 0.5512535 4.0436406 -5.208314 -5.6408744 -1.4453642 11.82484 -2.6958761 2.2200994 -4.686899 7.063082 -10.091053 -0.2652187 6.8195157 -0.6347825 -9.219452 0.55330384 3.7902987 3.0144033 10.961326 7.57655 6.0195312 -8.885494 7.621578 0.6415356 10.336202 -1.3160814 3.0013413 6.769898 3.6997178 3.6342616 6.788191 11.917552 3.9001439 5.1370187 8.207666 1.3164116 4.4235272 9.17948 -0.025978282 -1.6890117 -9.816181 -11.121168 3.026573 4.046387 0.36682165 -4.9612694 2.921963 4.1024737 7.466477 -4.4401197 -7.4079995 0.5975665 0.7856901 -10.066537 -5.628862 4.593043 1.0496057 11.072891 -1.1574574 0.78877324 4.579095 -4.810618 2.59475 5.861715 5.863159 -0.646878 -4.790566 -13.0055 -6.732559 2.8121772 -5.9375176 2.2431412 -9.02065 -2.886578 -2.4502792 8.378166 -5.5134077 -7.456086 1.2926925 1.9748074 -4.6316657 1.615206 1.3825481 12.96582 6.4311824 -6.5025463 3.4484866 1.5278203 -10.8993 2.3801005 -7.2847567 -2.5022726 -6.8871164 -5.4345098 1.8142396 -0.5111507 7.842466 -4.3576035 -2.165875 -3.7404206 -3.7006888 12.096022 9.540539 -2.550087 -4.601577 0.5587048 -3.0023246 -8.008364 -15.300885 -4.510247 0.6892227 0.58461165 -2.7675512 -9.176011 -15.53416 -2.146769 13.218412 6.018103 7.316616 -3.2652864 18.572771 4.9634376 -6.6018314 -18.615927 2.0436687 -3.6431854 2.4484448 8.891033	3beta-acetoxy-15alpha-hydroxy-22(29)-hopene is a hopanoid that is hop-22(29)-ene substituted by an acetoxy group at position 3 and a hydroxy group at position 15 (the 3beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a secondary alcohol, a pentacyclic triterpenoid and an acetate ester.
10461005	3.0441494 5.004393 -2.8259928 -3.231463 -8.041305 -7.3815255 -8.205636 -0.33062366 4.03527 9.307938 10.274499 -5.3395247 -1.8294716 15.213775 7.7352405 -5.363763 15.955727 -3.43578 -20.387419 3.1411858 -2.1269407 -15.0534935 -11.522858 -2.1214414 -9.996128 -0.9441112 0.6815554 20.50716 -1.6690006 -9.31034 0.77359396 -1.2070966 2.4600148 6.9719844 15.703595 1.2891321 1.0766027 7.2619715 -3.7478983 -6.1393223 -1.9161474 6.928965 11.568975 -10.3038 -2.6500733 -4.7241135 3.6744945 -1.7151394 -0.18536922 9.487874 9.998588 -10.12308 8.855425 4.729117 3.948729 8.559734 -7.697946 2.4962225 -5.8419447 -3.1012545 9.775414 -6.2394733 -2.9394445 19.213148 -7.8420377 -1.3491454 3.7584927 5.108229 4.0943093 -3.7923143 -3.9791713 3.9691234 -12.423581 -0.2803269 5.551176 -2.19544 -6.8475676 15.885997 7.855773 6.734581 -4.413934 -1.3365194 -0.54968375 9.498313 0.40213293 -6.9717884 5.1122646 -9.204082 13.323808 -4.712079 3.8921952 -2.2870963 -0.8224691 1.4608684 -2.3429146 6.0625095 1.5388726 3.1808333 -5.5331917 -5.8138146 3.176683 -13.667517 -13.172211 -1.5409559 10.794358 9.651471 -1.3584853 -10.304574 -2.4281144 6.359017 -6.0673227 4.3723416 -0.40051126 -5.47257 14.409254 -10.998124 -1.0310436 -0.5845171 8.877757 16.397526 4.16218 4.9052367 -2.7450356 -0.3263917 13.625221 -21.411404 14.970195 6.7040796 -5.380685 13.84019 4.1212687 2.899634 -19.203262 10.887961 20.661886 3.7327805 2.4988034 2.2319412 15.828999 17.373184 -7.559508 -4.3785124 -1.0727377 9.470082 7.4954553 -15.255271 -8.995878 6.9558225 -13.53072 -0.89243126 -3.4753027 -1.8196243 -20.373354 6.8899784 5.7703543 -3.0968451 8.925733 9.05029 10.806343 -12.365169 -11.84704 2.0940008 -6.7895703 -10.462578 -5.9973564 -0.88697684 17.799498 9.859397 -13.04724 -5.058398 1.8508072 10.622665 3.6972091 0.12194279 -6.4643493 -3.601263 6.3112698 12.175405 -2.8783922 2.3084633 -3.6835406 2.8099086 -15.058097 -1.2560145 8.307927 -0.17170879 -11.494738 2.9594808 3.2563481 0.68094015 10.6405325 6.9014864 1.8273679 -4.847487 4.4120655 1.5939724 14.216063 -3.2871778 3.0779223 5.5107656 5.2939873 -1.9214375 5.7870417 13.812879 4.8835845 2.7394354 7.3611355 -5.993575 5.8872733 5.7056246 -3.2389154 2.3459127 -5.9767027 -13.429623 6.821696 3.1983106 4.945245 0.21977156 0.7274289 1.8636295 4.8141246 -9.154925 -7.1357183 1.1649632 -7.768929 -5.1721 -1.6553996 -0.59730786 4.7301354 6.4575605 2.774368 3.7307572 5.6049504 -1.895381 0.70630646 0.6512389 2.9501963 0.00805096 -8.30635 -13.855731 -0.85673624 -2.5605721 -9.605361 0.57490015 -4.755751 -2.6600966 1.1536244 3.7810168 -7.9491425 -3.309246 4.313055 3.5481892 -0.6472311 2.5951679 0.39519894 6.0942597 5.7180314 -7.894907 0.321776 -2.7050674 -9.866181 -2.5524597 -8.056938 2.7176623 -9.98877 -2.9765632 1.4064591 0.6803105 7.6558957 0.5360118 0.93616456 -6.553961 -1.868233 15.233811 13.632518 0.5498766 1.8509338 7.5658913 -2.5482407 -4.298289 -19.556557 -2.1822803 -6.755314 6.965248 3.6687922 -10.722824 -13.824749 0.07402715 18.896353 7.714385 8.860721 -1.439383 22.521988 0.8101024 -4.5853734 -16.810083 4.03393 -1.7534875 4.8564553 8.889042	Terpendole L is a natural product found in Albophoma yamanashiensis. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heterooctacyclic compound, an epoxide, a tertiary alcohol and a cyclic acetal.
57339241	-1.234272 4.106875 5.262555 -4.598688 -1.2944843 -16.111647 1.3380837 2.0821679 2.7015696 3.6198776 3.6553068 -5.7809563 -4.016618 -0.98876935 -1.1591319 -3.4172015 -0.81796336 -3.6788263 -12.620048 7.5565577 -10.025835 -11.0991955 -8.712763 -7.9097753 -4.6906013 3.9084516 4.4042964 4.8511505 -0.18866098 -6.309001 -0.64768577 -6.754515 0.8919779 7.07847 9.51217 1.8692933 -2.6544013 8.460111 1.175751 7.4758706 -7.4040284 -1.7697692 -1.7895477 1.5401784 -5.48876 1.066854 0.072806835 4.317874 -3.6764674 11.2323675 8.909819 0.108517036 5.756429 3.3413281 9.374627 -0.94029975 1.5658655 4.407025 -2.91682 -1.1549761 2.4271178 -4.540603 3.494596 3.382992 -5.696915 2.4933066 4.53494 1.2025275 1.6305434 -4.1266537 1.6184618 5.8003726 -9.044744 0.086691126 -4.3935146 -3.0476487 -10.266374 2.8308809 -1.7078235 4.4282413 -7.8911858 -7.4431486 -4.9861493 3.0907803 5.005999 -4.472615 4.0895176 6.7961454 2.885922 2.1042783 -1.8266085 1.8786263 -2.077523 4.300477 -4.543577 0.14253488 4.0641427 0.25455806 -2.467057 -1.2205206 7.0913267 1.3468381 -8.164564 -3.502571 0.9752336 -1.240866 -1.1025245 -0.028260335 0.24553537 5.1631384 -4.4831934 -0.8265184 -2.0111938 1.0385216 8.684713 -4.8859763 0.76682544 2.7038887 6.768659 4.69756 8.34485 -0.6222667 -8.635725 -2.9913924 2.8519778 -11.54999 11.947735 9.147064 -4.8778324 3.5101547 4.9044113 1.8479655 -9.487562 9.638244 11.746379 1.3963991 2.1852555 -3.4606078 14.887671 4.384637 -4.74953 -1.101139 3.8923001 7.402027 15.778926 -7.9652066 -2.3096342 11.011249 -6.552015 2.0087008 3.9038653 3.773801 -8.725609 0.94870484 1.5504516 3.004685 12.728076 6.305955 11.4640665 -2.0021827 -13.00788 1.2889873 -4.8806224 -5.0463347 3.6179214 -7.7949634 16.23163 4.8945847 -7.823707 2.6314535 2.2622845 6.927269 4.869646 -1.8514775 -0.6776931 -1.60406 12.773674 9.271243 -3.3852227 -8.247457 1.1056149 0.2500305 -6.0558243 1.8728673 3.2810488 -2.0456843 -1.8902308 -2.4911618 4.5249724 3.587526 9.561996 8.431736 1.198428 0.9850987 -5.652148 4.8669157 2.9728298 2.7866793 2.2703402 -0.19756562 -5.330181 -1.2464076 5.3002396 9.731499 1.6318564 -1.9172779 1.9538696 1.58416 2.2470927 6.3176746 0.9581463 -2.5221324 -4.0175996 -1.1571999 0.2832857 3.8618238 -6.194733 -1.7602487 4.706215 -1.6473103 0.17494857 3.5533667 -2.9743767 6.3682475 -8.572696 -5.0382566 -6.3373995 2.592685 -2.979514 5.827325 -1.1419102 3.3648565 -3.5940087 -0.8878317 2.6723065 -0.3491324 8.227226 -1.1964921 -6.5607204 -1.111427 3.323205 -0.3377428 -1.9323 -3.977577 6.473509 -1.6078403 -1.6193818 -1.4083923 -5.794906 0.7557987 6.6803436 4.7753496 -2.8962665 5.6729283 0.51577914 4.490229 3.6655052 -11.416902 0.19515732 1.5621326 -1.2890509 -6.0487313 3.286218 -2.2504215 2.5152159 0.27218327 5.916782 3.8763385 9.580032 -3.5497994 -1.581737 1.7850097 5.1213093 3.8993793 11.254301 5.8923306 0.4519564 -4.166703 -1.2626824 1.0410664 -1.7468556 -1.3677913 -2.7430391 -1.0159254 8.795795 -3.9302938 -2.0722291 -1.2674366 6.683441 -0.38329822 11.277264 -2.861945 10.293798 -5.2444057 0.12743971 -11.550326 -3.5059233 -1.1603507 9.2468195 4.2009244	Bacillithiol(1-) is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of bacillithiol; major species at pH 7.3. It is a conjugate base of a bacillithiol.
137333837	2.9085226 3.9401348 1.9221324 -6.802504 0.01394695 -5.3434873 -2.4717274 5.277295 -5.5707135 4.4788084 5.8895764 -7.8330345 2.2145486 -2.5110738 -1.8640046 -4.2025933 -1.3358481 5.075101 -8.511302 -0.3350417 -5.5973997 -4.5601463 -0.5517293 -12.325928 -3.1360953 7.216164 1.6950736 8.341191 -5.274344 -5.46695 0.20785391 -5.7543144 -1.1332254 5.1400833 7.798704 5.7798963 -3.9616294 11.506845 -2.456137 8.210801 -1.5264398 -9.139572 -0.4578247 -1.588985 -8.636406 1.5279256 -2.157373 2.7272608 -1.8831443 5.501981 7.4408813 3.8561609 5.9620833 5.811869 4.2647114 -6.354977 1.5115256 -0.9296899 0.6151546 -2.7752936 -1.4066185 -9.43039 0.6402677 11.074449 5.305425 1.4172649 0.39757812 -1.605657 3.1732109 -3.6730628 1.321159 -1.2271279 -4.795885 4.1116505 -2.878313 0.99519855 -1.2908406 5.0315385 1.8278008 1.2810098 -6.504497 -1.8320396 0.939861 6.3819275 1.9404887 -1.4531448 2.2532787 3.184484 10.340011 -4.9177094 2.3772767 5.1349497 5.2446275 -1.7035354 -0.37342522 -0.27630472 0.7193606 -0.2070772 3.233258 6.288195 5.117355 3.8805263 -5.3574057 -1.9011179 -7.555079 4.6232724 0.37279314 1.7188584 3.722188 7.657712 -4.754218 3.8088996 -8.053345 -1.5556694 1.3296671 -0.85365236 -1.8399521 3.85966 6.642592 9.192775 11.709525 2.822869 -4.476457 -0.6253115 3.844332 -13.941954 6.766956 11.577692 -0.4329265 5.5774045 11.344193 -6.373585 -4.354854 3.3418434 6.8403993 -2.5330372 3.9137955 1.5588223 12.7607355 -0.55187076 -5.794892 1.1737247 0.9918589 5.6848 9.924851 -14.222661 -3.8233492 8.885874 -6.909112 0.770807 0.9984249 -0.4958148 -7.807816 2.318466 -3.265704 2.7399495 5.277613 8.581233 12.582451 -0.32843488 -9.788472 3.6848125 -3.9793818 -7.307169 7.1545005 0.05150208 4.7489276 8.388952 -4.615225 6.677281 2.746705 8.892106 -1.3367333 1.2619891 -1.9014213 -0.70725435 12.245395 5.100734 -10.358587 -12.30223 2.2045639 1.6302019 -5.023757 1.5184141 6.6461935 3.4717147 -2.9807413 0.2504141 5.4763927 8.640834 2.4944088 12.72484 -2.416476 -1.3644611 -0.72305775 2.675161 1.8154528 5.9583554 4.4809566 1.017959 -5.66051 0.177241 3.372979 2.5920308 1.7557356 -7.0201187 1.0297111 -0.28188893 1.7063413 0.70308596 -3.6426435 -0.44205377 4.6174555 -8.118339 1.5312492 -1.9607086 -6.243567 -3.1041327 7.414751 -3.7575116 -3.2297735 6.4514203 -5.021514 4.497328 -17.149937 2.0329852 -4.9871855 -0.1791695 -6.2059536 6.931046 0.74991035 2.4591134 -4.1852636 -3.9870741 1.9420084 -0.67964596 10.00041 -1.0899557 -4.190833 -0.48608452 -1.060137 -2.5364218 2.5623076 -2.2698264 3.3637066 3.4070594 1.1902807 -1.3566818 -4.4871244 8.087755 6.515549 -0.20447817 -1.332801 3.7809598 0.9254184 -3.3081734 6.9059343 -7.0192533 -5.7774787 -3.7293131 2.1991272 -5.2552576 -1.3901653 -3.7773778 4.038876 1.3190808 2.050537 -5.20086 8.213208 -3.303198 -4.233588 -3.4224858 0.88177896 3.259307 1.1524086 9.989466 -2.1935446 -2.7496164 5.922215 -4.6602583 -5.8014674 0.21354446 -3.9727454 -1.6627078 8.7449045 4.2246933 1.14634 -1.6469691 6.332327 6.1736865 8.192009 2.6078734 5.586739 -1.5607649 2.5783722 -6.025989 4.3662195 0.005362138 4.2104125 3.8364139	2-hydroxygondoate is a 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxygondoic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxygondoic acid.
71581175	6.260825 21.952461 4.3090844 -8.095407 8.2037735 -26.262005 -3.0850382 16.797932 3.7189333 13.760216 15.7367115 -17.485245 -1.665203 7.7274218 5.087016 -8.806923 6.466785 0.28586757 -36.071854 14.59029 -21.903847 -19.505106 -18.218035 -20.19111 -16.878315 8.720895 4.629908 19.811872 -8.921429 -15.606075 0.67923903 -1.6373485 2.530297 17.856405 20.92363 9.802906 2.1958163 23.034344 -0.95777303 5.4714327 -13.718611 -1.2835654 -5.521051 -8.2688265 -22.563416 -0.27395815 6.315025 1.6463082 -1.8056288 13.250173 21.839857 1.3143102 13.483133 12.361385 19.540194 -7.3575172 4.1998396 -0.62062013 -7.9898033 -14.546691 4.101912 -16.646427 13.372581 20.94547 -2.971132 -0.8070911 5.8450475 0.85010123 5.7552166 4.0508733 0.42483407 7.2566795 -22.567362 11.742402 -1.5371976 3.4865727 -17.68974 11.471837 5.9878726 7.0854597 -11.329823 -9.882498 -0.34846526 11.444156 3.0413826 -4.107503 14.338354 7.5793614 20.643316 -11.618162 -3.7421012 0.11810145 8.468461 3.3620796 -5.353587 -0.16336721 14.187679 -2.909416 7.6668286 5.3151836 12.243425 10.686403 -13.732134 -2.9327822 -3.125742 -0.82702065 1.1477298 1.8875206 7.5875015 24.907045 -19.607708 -2.9776402 -14.752599 -3.1020174 14.320768 -3.7092075 -3.3934782 4.095485 15.156053 16.068708 20.316372 0.668501 -28.105982 -0.96026164 11.612083 -24.85858 30.760542 18.741835 -4.5785975 21.967205 17.209593 -0.75928617 -19.645391 21.077675 29.02512 -1.4190792 8.501555 1.6409339 31.759268 15.498825 -4.531276 -5.559626 4.148241 18.344004 31.177387 -27.402578 -8.174856 29.065392 -26.149206 5.251689 17.306763 0.12278347 -26.251736 5.72827 -9.524846 7.129669 22.571941 24.4147 28.388134 -12.102916 -17.119661 1.5385984 -24.11656 -12.344101 10.97052 -10.798334 33.15443 13.971211 -16.867184 0.19291681 7.8515635 15.594936 12.332111 -6.20332 0.3161229 -6.142891 29.242231 11.65128 -6.764675 -9.524901 1.9565309 -2.523321 -8.836102 -1.153512 18.258617 3.4867272 -2.889101 -3.988209 5.511497 1.6760132 16.519566 16.23102 2.063532 -4.880005 -4.8978186 8.432798 3.1096246 -1.226511 -1.0886555 -1.6968668 -9.894245 -10.965281 13.445507 17.071455 3.992662 0.63791835 2.494211 -3.7851982 12.247251 13.956958 3.9160037 4.31851 2.0858827 0.8625658 0.5203002 12.168448 -8.596942 7.777931 15.349609 -3.5046237 -5.077732 -6.5400076 -8.8353615 10.271295 -23.14347 -9.540134 -8.195415 2.7368665 -0.87111026 0.9090099 -0.13947114 13.324663 -8.804002 -7.1444545 0.26173562 1.7847108 21.571178 -3.4596457 -5.4775286 -5.1384 5.708634 -0.6224532 0.25896844 -6.1878386 14.658971 -0.9052714 1.5096191 -10.160211 -5.6906705 0.77057517 16.64251 8.290654 4.667325 2.3113325 -2.7152126 6.9707727 6.8950157 -22.853434 -7.65889 -3.2988415 -2.521728 -11.483075 -4.506394 -4.3646755 8.704881 -3.297222 9.15759 0.06677261 11.945589 -7.648247 -1.0871676 4.116938 12.222108 -1.8890389 23.190268 9.377723 -5.3135295 -15.109348 2.640602 0.6390983 -0.6063426 -6.696367 -8.382268 0.57399696 15.794535 -8.859143 0.5499593 -6.635506 11.102247 -4.3116164 16.668747 -3.612458 17.69983 -7.120811 3.0835602 -21.867184 -0.84111804 8.244601 8.142721 9.54999	(R)-3-hydroxylauroyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxydodecanoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a (R)-3-hydroxylauric acid. It is a conjugate acid of a (R)-3-hydroxylauroyl-CoA(4-).
64950	-1.4033412 2.208856 -1.2671881 -2.1347814 1.3857481 -2.740239 -3.255619 2.4153388 -1.9177285 1.4620296 2.3771608 -1.4957786 1.3226583 0.3728534 1.8124412 -1.0906363 0.3324581 0.29361168 -3.589005 2.237735 -2.522255 -1.3545358 -0.8333705 -2.8236024 -0.5946841 -0.59779763 0.1605281 2.7371943 -1.4887733 -3.803615 0.3005334 -1.3255945 1.5686089 2.5055292 -0.36091053 2.6679125 2.5023186 1.7213086 0.7555457 0.7550223 -1.7911818 1.9206694 0.48091707 -0.41286314 -1.2579739 -1.492959 3.3852448 -1.8586166 -1.0256695 1.776428 3.530519 -0.4186659 2.4946995 1.5589029 -0.05736962 -0.6180879 -0.26065177 -1.2432206 -2.4676082 -0.13392544 0.8355823 -0.8333921 1.7977446 1.4159931 -1.4660704 1.4196547 -0.08076077 -0.60138136 -0.18395583 1.1677747 -0.6219088 1.7694588 -2.6728237 0.45473343 -2.1391187 0.76223683 -2.9887524 0.28086296 2.0744138 3.7348664 0.2608651 -0.9263936 0.6480149 1.2732743 -0.7950933 -1.7381271 1.0232716 -1.3334639 2.715098 0.9745462 -2.446314 -1.5200616 -0.6606101 2.2239673 0.197762 0.047054134 0.16039209 0.04439017 -2.5642343 -1.014034 -1.051737 -0.67948174 -1.8170507 -2.2649136 0.90109974 -0.11193262 -0.40682763 -2.7769501 -0.31601524 1.4519837 -0.78597665 -2.858333 -2.4807775 -0.97469795 2.2556856 -1.9052541 2.6051276 2.588415 0.47590554 2.1373518 0.49304116 -1.508757 -1.5976477 -0.7459071 3.566295 -2.3804538 3.9393208 2.1792016 1.5238434 1.0717051 2.4534864 0.96015054 -4.0730076 2.6889799 1.9000827 0.9026254 -1.6367462 -3.3384604 2.2925339 2.816228 0.018851072 -0.2670122 0.04093335 1.3433806 3.2091672 -5.0266156 -0.3454128 1.2273976 -4.0998397 0.83373666 3.3759332 -1.4522307 -4.4119534 0.99450755 0.548718 -1.4420751 1.4151716 -0.65126777 1.2789559 -3.4251506 -1.1884551 -0.4963431 -2.4538622 -1.20646 1.9465579 -2.667676 4.7776785 2.1511855 -2.449468 -2.3214965 -0.7616756 -1.8493396 3.778659 0.17169376 1.242053 -2.4246793 1.7244672 0.88697374 -2.3435535 -1.4412793 2.8680227 -0.5473846 -1.2737724 0.24856326 2.5450315 0.042875085 -3.4255698 1.7518018 -1.5115699 0.5330772 5.3506703 -0.95071745 -0.68796927 -0.8913168 -1.9247259 -1.6867298 1.4643846 -0.28536415 0.5702218 -1.0386343 0.015279755 -4.146356 0.7720566 2.594397 -1.7754929 1.5449159 1.5349249 1.1324621 3.5629349 2.6948173 0.1888977 2.9728262 1.8012736 1.2648292 2.2584784 1.1465627 -2.203345 1.224982 -0.68978745 -0.42227536 1.6890315 -3.6036413 -4.0272207 -1.3485332 -2.5801055 1.1577779 3.3021526 -0.9255816 0.25231567 -0.88812983 -1.7094464 3.5279953 -0.4091775 -1.0903318 0.4333979 2.298184 -1.8332968 0.04649937 1.0908043 0.27816963 0.8540396 -0.6625458 -1.5787375 -0.34780562 0.036502242 -1.5712595 2.9688056 0.9418774 -2.744889 0.88296217 1.7626784 2.360916 2.6386106 -0.68304133 -3.0830195 0.8588317 2.0349722 -2.174167 0.03589049 -2.1754863 -0.2712929 -0.65538967 -2.381872 0.6920963 -2.232793 -0.580579 -1.5051742 0.777816 1.6150643 1.8786778 0.6416792 -0.769998 2.1823275 3.8885822 4.463319 -4.003289 1.5101635 2.229491 -0.77342844 1.1868843 -2.9867184 -2.7324018 -1.3155624 3.2616897 2.7505002 -1.8141341 2.106409 -0.47083586 0.5765459 -1.5964998 3.6855516 0.9507215 2.112206 -1.8683739 0.0046723485 -2.6000435 0.4489196 0.68462133 0.8959356 2.1530185	N-methylnicotinamide is a pyridinecarboxamide that is nicotinamide in which one of the amide hydrogens is substituted by a methyl group. It has a role as a metabolite. It derives from a nicotinamide.
71306334	9.480764 5.5772076 1.547008 -4.3195977 -7.0147657 -3.0309672 -4.396732 -3.3384156 5.557999 9.861219 13.650049 -9.932319 -5.471311 15.086694 3.9624877 0.36948484 20.874975 -3.4270465 -12.135187 5.9582257 -2.4134102 -16.716518 -11.784934 3.2380223 -12.26909 4.2828884 -1.9526777 18.137262 0.63058317 -9.240135 5.3298945 3.1364732 -2.537961 8.130441 16.23456 -2.9509926 -2.562322 8.10516 -5.861887 -2.0627408 -10.406881 6.038577 19.982279 -5.7957997 -3.0867617 -0.5634395 -0.065468885 0.1917993 -4.7313414 5.48627 7.651985 -9.603518 5.19857 0.3482202 2.6657338 15.737107 -2.1146984 14.819599 -2.7490985 -1.5464268 12.076379 -11.326714 -3.6770635 21.58582 -5.8799143 -6.5978913 3.836719 5.1367073 2.5077486 -7.1286287 -10.792511 -0.3289504 -11.071315 -1.9534225 7.518123 -4.431064 1.4459596 16.013418 4.6135125 6.0374055 -4.686966 -1.8410532 -1.9557182 12.178094 2.9317198 -7.3126874 6.1203113 -7.515001 15.440929 -3.799006 8.433324 -2.7534137 -8.178943 2.1161473 -1.7582082 7.71007 -0.084079415 6.708668 -8.840531 -3.9792612 4.267346 -13.685061 -8.440476 3.1965852 9.347986 10.147085 -8.588064 -12.748847 -5.7236023 14.544382 -11.192568 9.916937 8.008038 -2.104381 13.229833 -8.882476 -1.1760123 -3.4040415 8.436932 12.7077875 3.678508 6.9347763 -6.3228135 -2.2022982 13.551437 -16.416956 11.883381 4.481049 -4.7388268 11.562666 -1.7002643 2.1430843 -14.176048 4.523667 14.273772 6.932699 6.186339 3.2906363 15.16407 9.593729 -8.594984 0.9248283 4.381449 5.211093 1.2983603 -9.440269 -12.282315 8.281444 -5.591067 -1.6104171 -8.702195 -0.316006 -7.3337975 4.901686 8.506376 -0.6374774 6.127704 7.199801 12.343287 -5.764835 -6.208949 1.5622456 -7.9505897 -3.5827148 -17.495657 2.1695044 17.019304 3.0921466 -9.447087 -6.1523895 3.546128 9.796385 0.26806438 -0.23328759 -6.191484 -4.5465407 -2.773767 8.6965275 -3.8848603 3.0037756 -9.9297085 6.0121164 -11.227438 1.5471655 7.481798 1.5592209 -6.192242 1.8147482 3.3665016 1.2456037 11.106964 5.724031 4.733528 -9.264715 8.983765 1.5502973 10.290264 -2.7160668 3.1735287 4.968043 5.469947 7.6991735 5.90106 12.372854 6.549838 4.5704384 9.295308 0.2793364 3.8053548 8.726234 1.370117 -2.1900837 -10.710635 -12.139386 3.96872 2.7524257 0.750117 -3.4614015 2.5676956 5.652919 8.012739 -8.896266 -6.759607 -0.982428 1.4663554 -13.597823 -5.416058 3.509892 3.6156375 11.153527 -2.5408099 0.8934612 5.2170906 -3.6061258 1.4320782 4.6691575 4.700417 0.61635697 -6.896559 -15.354735 -6.830119 0.65181124 -9.76867 4.0843387 -9.071851 -3.6003633 -2.629545 8.692848 -6.5085297 -7.6180816 1.7790768 0.81664634 -3.9305103 3.2844431 1.7587264 13.413212 5.759701 -5.9257393 2.5732043 -0.3367934 -14.02021 2.2724955 -7.0050793 1.0524642 -3.8566442 -8.888255 3.7257907 -1.0512898 8.102107 -5.785712 1.4141134 -2.070635 -5.9377666 13.362734 12.040189 1.5439448 -4.353816 3.6187758 -5.3091583 -6.4989343 -14.055138 -6.19486 -1.1648655 1.235814 -1.7387832 -8.311897 -17.912043 -0.6653113 14.281974 6.7430787 8.0183 -5.169073 20.884926 7.180511 -6.8064294 -19.089434 1.7267852 -4.9952054 4.9292974 9.682297	(3beta,16alpha)-13,28-epoxyoleanane-3,16,30-triol is a hexacyclic triterpenoid that consists of oleanane substituted by hydroxy groups at 3beta, 16alpha and C-30 positions and an oxolane bridge across positions 13 and 28. It is a bridged compound, a cyclic ether, a triol and a hexacyclic triterpenoid. It derives from a hydride of an oleanane.
36294	1.9175143 10.328077 -0.8875512 2.9814165 2.3532925 -19.20483 -3.9593651 -0.014999941 8.869477 5.797618 -1.6926106 -6.48501 -11.534228 6.8877354 2.0927432 0.4656648 5.709199 -7.1291194 -27.100933 13.167987 -6.5095606 -15.205106 -12.328011 -4.2413344 -10.347712 6.1069098 -1.1247622 7.3602014 1.1115085 -4.3671775 3.2560797 -0.5205612 4.103358 11.8802185 20.244373 -3.927365 -9.901844 10.184001 -0.636796 -1.6129998 -13.447391 4.2612214 0.5360922 3.5326004 -4.5593877 -0.89503664 -2.774181 6.267763 -2.3114347 20.07339 4.9219346 -6.124215 9.09179 0.1897663 12.586125 1.2741742 -4.4276633 8.961684 -6.4603295 -5.440274 2.379888 -6.2704263 2.3604486 10.721672 -7.146225 -2.173409 3.7987654 7.5975623 -2.941898 -5.5374956 0.84039193 8.187045 -12.418569 2.5738153 1.3205355 -7.1757846 -15.299861 13.995136 2.007271 5.5948796 -11.727293 -7.552864 -4.3165507 6.603055 5.470006 -5.07199 8.5501175 0.9425918 11.655491 -5.6243114 -0.6559969 -0.8437172 -3.9444902 3.025946 -5.1433587 -4.810779 6.035837 -0.570302 0.6287981 -3.3707435 12.87896 -0.7429428 -13.082954 0.8401106 13.332769 3.3270874 0.71191967 -0.41339487 -0.09701671 5.857476 -7.6572003 5.0313063 4.560186 -0.672313 19.505098 -11.997939 -1.6275843 4.826568 11.330254 8.731695 7.845567 1.8089626 -17.183506 -1.7112612 5.8306413 -19.545774 19.380764 6.687127 -14.303402 6.580915 3.76051 2.288976 -11.7557745 17.853212 23.734617 2.7911656 6.9840536 -1.979962 11.199044 12.841257 -5.2868123 -1.2307639 3.6178923 3.9770827 20.849447 -2.8541722 -10.815224 21.733664 -14.646831 4.0299244 10.981321 6.29087 -5.147828 1.2255319 -2.7116694 8.581752 22.292683 10.592298 16.08337 -5.000345 -17.5425 -2.182124 -10.745511 0.75542575 3.5153775 -4.2663054 29.342028 8.126789 -9.386387 -3.2212627 6.453687 8.882347 8.622262 -4.9662623 -1.1635729 1.0678661 11.2952795 10.896118 -2.461952 -2.695944 -11.959742 3.0704088 -9.390565 -3.7670436 4.90355 -2.238269 6.0840583 -13.804098 7.088913 -1.3768629 6.372812 5.273359 1.6518708 5.4626374 -2.25627 10.182398 -0.2610327 1.1710429 2.6994977 2.8219998 0.62907267 -4.475897 7.508374 11.097076 9.250789 -0.50244355 -3.2545848 0.6894151 -1.148381 8.25718 2.2309828 -0.8897958 -8.597322 -3.6825488 -4.614968 10.6453705 0.95972526 -0.9605414 1.6728525 -6.581826 -2.0225408 -5.8540754 1.4303604 10.901702 -6.2333508 -13.040033 -14.522868 -2.8624399 3.8189602 5.9515123 -0.07131557 3.1023164 3.794936 4.697165 -2.4260309 5.3151217 13.905224 -0.18330231 -10.147385 -5.890457 -4.623684 -3.8432808 -0.35161182 1.8989915 5.696771 0.310777 0.29804927 -6.679243 -1.0445609 -3.1349978 3.29719 2.0276597 -6.7829266 8.127387 7.6119614 10.71191 0.12075189 -20.057804 -3.1554995 4.06319 -8.037443 -4.2945814 0.88639164 -3.2088997 4.846823 -6.924484 9.54385 6.7443 10.051391 0.6385629 -0.9032694 2.3697672 0.6572452 -3.747705 15.602739 10.943743 0.1394418 -9.432599 5.621808 6.5557594 4.0386486 -9.371133 4.234887 0.12864086 7.4859447 -13.62063 -6.811075 -2.3113067 9.366772 1.36719 3.4930162 -10.703946 18.159462 -0.7246519 4.0058026 -16.726645 0.23207644 -3.286172 3.817962 3.7750707	Tobramycin is a amino cyclitol glycoside that is kanamycin B lacking the 3-hydroxy substituent from the 2,6-diaminoglucose ring. It has a role as an antibacterial agent, an antimicrobial agent and a toxin. It derives from a kanamycin B. It is a conjugate base of a tobramycin(5+).
7860	-0.09223497 1.6252512 -0.45248717 0.1503138 -1.6613743 -1.6435553 -1.0578676 0.7878383 -1.8577731 1.7443789 2.7737365 -1.3205317 0.8848773 1.473554 0.29655522 -1.029359 2.4735775 0.7785398 -2.512684 0.6487191 -0.38019532 -0.9620527 -0.65603745 -0.47639096 -1.9629648 -0.27763307 1.0997615 2.6831422 -0.53663903 -1.26792 -0.71471494 -0.61931497 -0.21764554 1.1712322 2.9666493 2.483483 0.77381825 -0.06602188 0.6029955 0.9139317 0.3631515 -0.80605304 -0.11107661 -0.3835253 -0.4471648 1.5124435 1.0609504 -0.73052096 -0.81939536 -0.12552199 1.527894 0.5440526 0.7525072 0.20341468 -0.23952246 0.8257035 -2.013324 -0.26028153 0.19142507 0.112458706 0.6386703 0.50465715 -0.6446986 0.5923337 -1.1914026 1.3818878 1.0703579 1.2839398 1.6122774 -2.6397867 1.476886 0.5872668 -0.5134593 0.07689512 -0.51643693 -0.2922303 -1.66723 1.3541198 0.7485121 1.9799964 -0.87011397 -1.435775 0.112709 1.2600504 0.13443461 -0.6427827 -1.6386721 -0.72132826 0.5884187 -0.6980536 -0.21204506 0.6949128 0.78129685 0.6905104 -0.7398453 0.007210575 0.06881126 -0.6263571 -0.67322123 -0.5056912 0.6288863 -0.82921183 -0.85839343 -0.81777006 -0.99869025 0.2975767 -0.5560099 -0.40638012 1.2900788 0.036470868 -1.7295907 -0.2941537 -2.0026186 -0.84669966 -0.45734945 -0.06707844 -0.59418756 1.6046519 0.46346152 1.2735213 1.1300254 -0.11974852 1.2281194 -0.83318365 1.0120094 -2.4252608 2.1973522 0.8528056 -0.8585375 0.08085291 0.5486689 -0.46652848 -0.8869409 0.5075608 -0.10903707 -0.21072778 0.2349092 -1.319031 1.5205648 1.2944403 0.576068 0.03708055 0.3405763 1.2015551 0.94656134 -1.3946799 -1.0697436 1.3276825 -0.29603368 -1.5010214 0.042813048 -0.23219122 -1.2452866 -0.68796253 1.1448298 -0.33256683 -0.13652778 -0.26220828 1.6233509 -0.21025924 -1.4880692 2.5154586 1.0794109 -0.52519315 1.3299404 0.24871972 0.24562028 1.2839969 -0.83759147 -0.75266707 -0.046724923 2.334323 0.09279086 -0.1957246 -0.62480146 0.46444467 0.83132845 -0.22812986 -0.2039813 -0.68475544 0.47699007 -0.6507938 -1.4368085 -0.22575033 -0.15182817 -0.6122672 -1.2353354 -0.16865411 -0.0905887 -0.48597062 1.4262909 1.0624979 1.7357233 -0.08621891 0.3445143 1.0421637 1.2943633 -0.34358352 0.6497633 0.6108441 -0.69970846 0.044040117 0.39684117 0.3371624 0.30389243 0.67337453 0.24987306 0.4654319 1.4567218 0.020869255 -0.37175295 0.93508416 1.4877448 -0.9467389 0.6874995 -2.1085937 0.86492205 -1.3211402 0.26272008 -0.40838712 -0.10810122 1.651429 -1.1546627 0.08886781 0.31197464 1.1756736 -0.23828758 -0.44042882 -0.5209784 0.63937926 -0.116770186 0.42786998 0.42832935 -0.17843316 0.4026474 -0.75237286 -0.44560474 -1.7888026 -1.1209288 -1.2850052 -1.2498767 -0.6474633 -0.040344566 -0.43751055 -0.19337516 0.6763171 -0.9021869 1.093536 -0.81298167 1.5688217 0.4920984 0.49887413 0.8532335 0.48322845 0.2490658 -0.8654907 1.3790733 -0.59221333 0.13750637 -0.32600218 0.12332752 -1.2015543 -0.55637664 -1.3652947 -1.5172527 0.8452149 2.026856 0.5451536 1.1758543 0.09933822 -0.47717834 -0.7180419 0.012569062 0.862697 -0.5631871 0.96701884 0.7097174 1.1343182 0.5509125 -0.37048095 -2.9731338 1.1806221 -1.773315 0.5454923 0.86535203 0.4523651 0.118132465 -0.15915123 0.9127655 1.5622303 0.17735173 -0.027133226 0.41724548 0.24908818 -0.26139545 1.1058862 -0.7647491 0.009382322 0.82378095 0.20039253	Glyoxal is the dialdehyde that is the smallest possible and which consists of ethane having oxo groups on both carbons. It has a role as a pesticide, an agrochemical and an allergen.
54686187	-0.5840578 13.813778 -10.5307455 -10.713026 -5.3769016 -16.868845 -10.720147 7.3414006 -4.7561 11.384071 13.409042 -18.295528 -4.297039 14.955439 5.176379 -5.906115 17.566904 -0.3482011 -27.382137 11.381782 -7.638221 -17.955524 -13.827336 -11.726941 -1.8180118 0.12098107 3.0661173 20.568937 -7.188384 -19.555796 -0.06211035 -3.4607768 0.21294442 17.306423 11.203044 8.503054 -3.3018117 11.780382 -6.9238753 1.1866342 -13.3224325 4.693204 12.009172 -10.451937 -8.750979 -0.78618634 10.492267 -6.9097385 -2.9433506 9.122043 15.290738 -3.7739868 10.004222 4.7409244 -2.5795276 8.102159 -8.671265 -1.7826893 -8.9357395 -5.5272927 6.2837353 -6.7273464 -2.7646217 18.034866 -11.701206 2.5938618 7.098792 7.34607 -5.3899813 7.492924 -1.3823729 3.7007456 -16.7875 -0.40982455 -2.196245 -11.378714 -9.620318 19.680513 15.801887 22.168457 -5.772207 -13.106045 -3.1326149 13.312687 4.1710973 -8.514686 7.8005676 -0.6197218 25.076553 -10.922073 -3.6139739 -5.4708714 -5.4963865 5.284131 -8.125848 11.548382 -0.49483824 2.055797 -10.749305 0.72126395 3.7474086 -18.876621 -21.119156 -3.0324202 12.895469 4.0100145 -4.120452 -11.675591 -7.242482 9.813649 -11.426807 -3.2852724 -9.617988 -7.172739 20.835274 -10.042215 5.6614537 3.144233 2.3052409 18.996708 3.8118486 -1.9316568 -14.604129 1.8276218 16.702246 -22.104053 21.495586 13.742976 -2.5238063 12.527784 14.602591 0.3230833 -26.272442 14.060912 27.234327 6.7251687 3.424914 -2.4083734 17.484406 15.711283 -9.725835 -2.5584235 -2.4990973 7.594707 22.021893 -13.85861 -13.137348 15.941745 -15.359464 0.11539315 16.124111 -8.488725 -25.34813 5.7513785 -3.9368725 -2.689357 18.47086 6.9872136 9.619685 -16.708464 -14.327876 -0.4017713 -20.706713 -5.675794 2.105854 -12.670685 39.374485 16.043047 -15.1840925 -11.030537 -0.7473189 5.5616875 17.896837 -0.8014885 -1.5050237 -8.436475 12.920378 12.971621 -16.256124 3.0199516 5.6756196 -1.2288818 -20.082632 -4.145794 7.109448 -4.025431 -11.914528 12.780792 -1.9085753 2.2905047 19.951052 3.6168728 6.5927362 -2.4487686 -7.1201625 -1.2156302 13.009686 -0.09515404 0.76888895 4.349111 1.8001872 -19.18448 4.763241 14.848057 4.212211 3.015862 10.029988 -4.2396684 9.4335985 10.052197 6.139595 9.194392 3.140769 -3.4179406 13.459699 3.2368226 -4.4727707 2.628698 -1.3148283 0.78560024 7.8936024 -16.040483 -11.451738 -2.1800773 -17.635115 -8.515622 5.317457 -3.124515 -1.9549992 -0.7929478 6.6068945 9.731454 1.0136409 -3.8104115 -3.7795208 4.4192357 -2.4526305 -2.5082812 -2.142236 -11.697728 -1.2457579 -9.970246 -14.043506 0.7179518 -4.8619165 -9.472523 4.167527 3.682343 -8.281246 -0.93875754 17.492756 10.430941 0.4713272 3.9774432 -7.129451 6.202891 11.566407 -11.903669 4.317094 -10.724502 -4.371489 -13.635113 -13.525001 3.6149855 -8.267908 -3.7214816 3.983799 5.1337605 10.019831 4.183345 2.9636755 -5.137394 1.2337577 22.071861 21.97322 -5.228437 -2.5914729 7.778988 -6.9500694 -8.168122 -24.488087 -12.075036 -7.0677695 10.234975 10.041995 -12.179249 0.5137241 3.8050923 17.71155 4.053779 9.57679 -8.831712 26.355213 -1.3813121 -0.9717379 -25.340929 9.067278 1.8831193 11.278003 14.676731	Penimepicycline is a penicillinate salt obtained by combining equimolar amounts of phenoxymethylpenicillin and pipacycline. It has a role as an antimicrobial agent. It contains a phenoxymethylpenicillin(1-) and a pipacycline(1+).
128830	0.71808356 12.199832 -5.6735926 5.268262 1.948559 -1.7794621 -13.988594 -9.108459 0.42283517 7.161315 14.775378 -4.4606085 -11.852822 20.05927 -8.627083 3.39027 22.183737 -11.854596 -17.731005 15.448289 -19.189955 -8.756872 4.7556233 6.6547165 -15.628704 1.2893203 1.9005458 -4.8916306 15.739215 -5.1001587 -9.008839 8.739212 7.5399213 20.964302 -0.3994323 -3.17262 18.937712 4.063497 -8.148109 -11.95462 -8.356552 2.9653318 8.726608 -12.142512 -13.169506 -0.48357654 0.35447323 -3.6320605 -4.8018737 -10.150079 9.714637 7.834629 4.738606 -3.078843 -5.9821053 20.98158 4.361192 -5.703188 -5.56503 -7.563922 25.117332 2.9146676 0.24824265 4.2608047 -2.8891706 -1.9343287 8.3504305 6.1920314 5.539368 1.7749603 -17.3779 8.74145 -4.0798016 1.482664 -2.9498928 -12.210712 16.246166 4.760869 14.156342 -4.964892 15.992426 -7.88218 -5.8243074 2.9722228 10.282871 -14.551445 10.483781 5.892684 16.84647 2.8076527 -8.437854 -21.331001 3.6607802 -4.609821 -2.2468803 9.841066 16.700731 -3.3157234 -13.045973 8.697686 11.087773 -4.452495 7.0495467 -1.2577264 -0.5918676 15.526804 1.3856398 10.031689 -7.441781 17.69212 -15.658674 9.977787 14.595576 -6.130996 -1.6433805 -8.231294 -13.768726 -0.93638504 0.39303154 0.446501 9.81719 -12.31024 -16.758333 -4.2517276 2.2062695 -7.353071 8.162664 12.606481 2.6685395 13.766968 4.882154 -5.0076833 -21.581116 8.086277 23.131727 12.965942 5.2604876 -6.097126 4.226456 -0.870597 -0.41433203 14.935923 13.859278 12.101039 9.984669 -19.543098 -17.12503 7.235168 -0.7806094 0.6075494 -5.6133547 -12.73439 1.5084683 12.096685 -5.6928153 -3.8232043 16.465223 15.119225 -0.4713361 -4.5774612 7.6958385 -7.545325 -2.9081059 8.56378 -17.228397 -5.362271 22.910679 -12.481247 -14.839968 -3.5808523 -2.5671551 -1.0886675 18.263582 1.8203096 15.558222 -18.222218 20.282785 -0.8017768 -5.075369 11.0042515 7.395839 12.166824 -6.8976965 -3.1123781 16.951214 6.6990886 -20.062628 8.8332405 16.3963 6.1061907 27.33105 9.908518 0.47663713 -23.91134 12.601504 -6.2843266 19.316002 -1.909546 -7.3602815 15.165206 9.576626 11.393785 -1.3020977 2.1061625 1.6530839 4.586523 -3.1733027 -5.2264347 11.2814 9.096964 -6.885764 14.813098 1.444054 5.1066833 22.227156 7.552755 -12.445044 14.418007 -17.503431 4.303102 9.869403 -20.445038 -7.510452 -16.662899 -3.2895927 -12.370059 -1.6812938 5.0822206 13.870503 6.018889 10.935936 28.024195 5.458449 -7.221275 1.3201561 11.553465 -8.945509 12.134245 2.4356856 -14.287806 0.6443954 2.8948731 -10.791134 25.386858 -10.170076 -8.003991 12.633929 11.810157 -16.76096 -10.805441 0.83637756 9.630311 13.463945 2.9307768 -11.720372 11.797418 4.017044 -4.691319 6.6600204 -3.168386 -12.784285 3.7592752 -6.1145644 11.231646 -5.5564437 -15.942834 2.6149793 -4.262595 0.52375174 -13.033759 11.045782 5.278434 0.919511 6.3593225 29.144238 -3.0062745 -0.60695344 4.4199805 -1.8801397 -8.371485 -11.815036 1.9395308 -13.30296 9.680296 6.956109 -0.04490456 -17.486906 -6.7735553 -2.4986305 10.853606 11.976056 0.68663853 23.34357 2.8936298 2.3707771 -22.533567 3.6082935 17.83136 12.993939 11.946594	Perfluoro-N-methyldecahydroisoquinoline is an organofluorine compound. It has a role as a blood substitute. It derives from a hydride of an isoquinoline.
9211	0.37914023 3.3878467 -1.7011942 -0.30581245 0.7435641 -3.7792943 -5.3667645 0.8906774 -2.2420344 2.988296 2.0866623 -1.9257122 -0.027005963 4.293948 3.3852642 -0.6839882 1.56259 0.9343475 -3.1403086 2.2921383 -2.0205717 -1.8824716 -1.7573402 -1.5824366 0.34138307 0.054704815 -1.4840366 3.696634 0.35320473 -2.4036336 0.21222867 -1.3784312 1.4270208 0.94905514 0.41665015 1.019212 1.1237669 1.5552899 -0.9619588 -1.6536167 -2.036 1.6630528 3.9461179 -1.7616277 0.15214989 -2.483566 3.6162765 -2.5244787 -1.3440068 0.9304007 4.2086883 -1.2890309 3.085094 0.60978705 -1.5466777 0.34525675 -2.1215804 -2.1079044 -2.4776225 0.04732433 2.3558452 -1.2458178 -1.900818 1.4192494 0.04233219 0.24497733 -0.6032816 0.6584989 -1.3469629 0.72744656 -0.7895558 0.817575 -0.18808717 0.06662363 0.53215605 -1.4411728 -0.9961295 3.961752 2.67543 1.8411672 1.86111 -1.3547485 1.7214212 0.5960939 -0.5827855 -2.2107573 1.6945679 -3.4923866 4.522214 -1.5013866 0.48321313 -2.9340785 -0.28482392 -0.4228506 -0.4230832 1.0908912 -1.586279 0.15603584 -4.046827 -0.97984964 -1.908779 -2.9049587 -2.5730965 -1.372106 3.5518696 1.2242984 0.19991104 -3.047795 0.7550758 0.69244576 -1.010696 -1.7508066 -1.7703235 -0.5895219 4.217091 -1.6967839 1.3161292 0.21732575 1.2130451 2.2472966 0.64022577 -0.19492443 -1.8924863 0.36489183 4.690219 -4.3317943 2.1042397 2.5911136 -0.20177127 1.199127 2.0734205 1.2343321 -3.5012476 0.08644448 3.358541 2.964779 -0.33928815 -2.0005217 -0.88710684 2.4969828 -0.07001309 0.42422718 0.8659085 2.0088165 3.7476988 -1.9833889 -0.30319506 -0.36691532 -2.736454 0.5354382 3.7893822 -3.96654 -5.1795464 0.95304686 -1.3789409 -0.32862994 1.4322836 -0.6160674 0.19003342 -3.3818533 -0.37755427 -0.63202804 -1.3901104 -1.5271015 2.693641 -0.5181611 4.4875803 1.5126818 -2.2817495 -2.4203658 -0.50925803 0.15963747 2.9387808 -0.29524553 1.7959307 -1.7121948 0.8223478 0.0831423 -2.9341629 1.3959914 2.5716448 1.3191035 -3.9425282 -2.0252426 2.009771 0.1386191 -4.0856724 1.7355974 -0.95212626 0.403054 3.3039045 -1.7029841 -0.6351481 -0.43329343 -2.820183 -1.1575484 3.2779274 0.27426776 -0.078506075 0.8131189 1.2740455 -5.1592026 0.50269663 1.8915746 1.2752229 0.70357233 0.69612885 -1.9623462 2.401373 1.5940703 -0.3890459 3.291763 1.0599129 -0.94869554 2.273328 0.61528724 -1.2440056 0.5040699 -1.3487884 -2.947997 3.1162453 -5.0745482 -2.551422 -2.6974838 -2.3241858 -1.1044492 2.4472785 -0.99979585 1.6215869 -1.2710327 1.9934978 3.97513 3.1116452 -1.1702662 -0.49636856 0.204428 -1.8848462 0.6041303 -0.3223434 -2.4312425 -0.8111913 -3.7798808 -3.3569264 0.9139385 -1.6315762 -1.9848409 1.6333053 0.021264458 -3.6061368 -0.44048285 1.1071148 3.8731506 2.4969778 0.19341047 -0.9092507 0.59867084 2.6011865 -1.845323 -0.7358778 -3.727649 -1.9083157 -1.1927547 -3.5405042 1.3268822 -4.2373962 -1.7255695 -1.8260465 -0.4105731 0.11011235 2.8588939 1.0631047 -1.0896118 -0.3163356 3.4663749 4.5863233 -2.9291968 1.7898159 2.9776223 -0.67314523 -0.7734221 -4.180851 -3.073686 -2.2414515 4.415465 2.0022671 -1.9707307 0.6916156 -0.36549982 2.1455777 0.3816814 -0.5732016 1.4045081 3.5651777 -0.5658533 1.3983185 -2.5974522 1.8911606 -1.0909283 -0.53204966 3.0548546	2H-chromene is a simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 3 and 4. It is a chromene and an organic heterobicyclic compound. It is a tautomer of a 4H-chromene.
50906292	-2.1516528 9.0148115 -0.3635236 -4.453904 -1.9082338 -17.28303 -5.2279973 2.8064125 3.1947882 3.841715 7.556878 -9.90248 -1.4204457 10.478236 5.8121204 -4.9846315 7.335457 -3.4813688 -22.746437 10.555158 -5.2996225 -10.095527 -4.654513 -11.047886 -6.5334983 -1.0107754 3.5656018 11.020378 -2.2343678 -6.332758 -0.20744228 -2.270312 5.386226 9.312142 10.726262 6.191093 -0.77792865 7.529824 5.2078757 1.7542924 -3.9614947 5.651093 -3.8148637 -5.174613 -1.7897812 -1.7572706 4.676175 -0.61193705 -0.37358546 12.088829 10.073168 -2.2113621 5.721994 6.760351 6.7719455 -1.0564141 -4.4324236 -1.191199 -5.8071084 -2.785569 -0.6905954 -2.3038197 -0.45559776 5.657513 -7.6175923 2.73342 2.3993335 5.139516 -0.08916226 -1.4019592 3.2080653 5.5840387 -10.578857 1.0217339 -3.6543553 -4.1556206 -15.2598095 11.7624235 6.684325 10.834308 -5.4715524 -9.516273 -2.7797327 4.6833553 3.1764781 -2.5417624 0.2405822 -0.34694612 9.123019 -4.3234873 -3.998811 -4.265163 0.4785146 4.629824 -0.06959273 -1.3234339 5.145253 -0.65343404 -5.246609 -1.8076332 4.396297 -5.5828104 -12.865053 -4.232918 7.4739056 2.0350635 1.5133902 -4.7445693 1.8885471 4.002833 -4.6896863 -1.4871376 -6.4180546 -3.9013302 13.889868 -8.288483 1.0317434 5.4513288 6.495452 10.719716 8.349551 -1.7514908 -8.853158 -3.4339306 9.705161 -15.385229 16.34686 9.268424 -7.1315155 7.3761835 5.9948463 1.7691214 -15.939454 11.768157 19.047884 4.3830795 0.329498 -5.9705844 13.349696 15.027235 -6.0103416 -3.5995893 -0.62653327 7.947207 18.226574 -11.677183 -6.0302577 9.647692 -11.509675 2.3978379 9.618987 0.4556598 -18.18976 3.7855809 -0.45385087 1.9783665 12.92181 5.13492 11.344965 -12.187143 -13.336651 1.2181491 -6.2390065 -4.812823 9.527893 -7.159156 22.225945 9.854866 -9.140566 -2.7872398 1.0832398 6.034591 9.933703 -1.5277587 1.6357893 -1.5753536 10.075523 8.055288 -4.0306387 -1.3599029 2.6401281 -2.9963498 -9.784109 -0.9892245 5.200697 -5.009289 -7.043428 -0.099678405 -0.19927204 -0.87209576 11.655257 1.5680375 2.9500203 0.18118227 -4.1351123 2.9978793 7.3670774 -2.5445056 0.31099433 -1.1215628 1.1304837 -6.7205353 4.6401424 9.698868 0.31321988 1.1791003 0.7002493 -0.82708126 8.113748 5.931485 -0.35431993 5.7403445 -0.046054155 -0.795319 6.3770585 6.103447 -3.412451 2.165181 1.8009752 -2.685054 1.6933529 -5.656464 -7.607268 2.7261317 -9.610654 -2.0202649 2.6381974 -0.8804279 2.6799893 -1.6318022 1.980962 9.260741 -0.39153033 -2.9509442 -3.4614818 0.73481846 4.062239 -2.1446152 -5.2193174 -3.3144476 1.1470119 -5.1925793 -3.5687356 -1.8688881 2.947375 -1.386486 3.563247 -1.5593259 -4.5326786 2.4568844 6.355807 4.97313 0.6879829 2.550128 -1.5820445 4.009867 3.916964 -11.015452 0.42629725 -5.4504495 -4.1776085 -9.266961 -5.8224263 3.760277 -6.4696927 1.0052727 2.2052863 4.8574066 5.319232 1.1004363 2.1531136 -1.551471 3.762396 10.326073 13.244763 2.3631268 2.665859 1.9216814 3.0587902 1.3448753 -9.41342 -4.67803 -4.115982 5.1514535 7.073216 -5.9630995 2.7522721 -2.036066 9.554748 -0.5845828 5.3544374 -2.2263901 13.249022 -4.6220026 2.9448037 -10.327743 0.52047884 -0.8708103 5.148192 6.2499433	Dichotomide IV is a beta-carboline alkaloid found in Stellaria dichotoma var. lanceolata. It has a role as a plant metabolite. It is a beta-carboline alkaloid, a monocarboxylic acid amide, an organic heterotricyclic compound, a monosaccharide derivative, an aromatic ketone, an enoate ester, a methyl ester and a beta-D-glucoside.
42609821	3.1092188 15.972332 4.7060857 -1.4046512 5.1727552 -24.632072 -3.268031 8.619867 14.086635 7.3327103 6.3624063 -12.221646 -8.971823 13.809557 7.050795 -4.2381873 4.185715 -4.857597 -28.958244 11.742223 -12.747402 -14.280714 -17.512697 -5.580792 -13.626456 2.7190757 -2.2873242 9.375735 0.2312347 -10.395493 2.328621 1.2470646 3.7289228 8.208529 20.481632 0.19498609 -0.06502092 11.648944 3.3808062 -3.9667382 -13.653585 3.4310184 -3.609671 -3.3843138 -8.54203 1.2327452 3.8169336 3.1846416 -0.2905556 12.3533535 14.111481 -4.8571577 10.600182 4.510048 15.5535755 -3.5723264 -3.065612 0.93322486 -8.820532 -6.8538704 3.745382 -7.8148546 4.1183124 5.73574 -5.946912 -0.35111648 3.8414755 3.0887601 1.4917527 -3.1894073 1.0852246 4.237072 -13.290193 4.4419904 -0.5049552 -0.9310032 -17.093746 12.281026 1.6788439 4.0308704 -4.9613543 -8.967988 -1.7642435 4.1151767 0.5327225 0.2741563 14.447604 4.5087957 9.29606 -8.227355 -2.4123032 -3.5319312 2.4402153 -1.4665353 -5.390023 -2.3828466 11.689399 0.83088416 2.28046 -2.6081536 8.153973 2.6526523 -14.437395 0.35100505 6.3960543 -0.051289663 4.263685 -0.19934425 4.7667394 10.408623 -11.466435 1.7061816 -0.2816404 -4.0770664 19.149443 -5.0464697 -2.7896607 1.4273914 16.03809 8.760297 15.742279 -0.83181417 -22.786068 -0.70298934 9.739678 -19.564922 23.420525 10.917315 -7.5184026 13.143004 2.7987049 4.4370813 -14.578564 16.207315 26.356218 4.6480627 9.877047 -3.2542734 18.295115 16.052328 -1.8559967 -2.8031344 4.617739 8.491884 24.120974 -9.586903 -6.051855 22.479822 -18.691357 2.342739 15.002717 3.0706003 -19.81314 -0.10423496 -2.1910455 6.1315804 19.259947 14.516934 18.399136 -7.2205286 -11.443678 1.2730187 -16.559492 -4.226803 6.2141423 -9.98755 31.194946 7.3733444 -10.215615 -1.7177061 8.292692 7.37642 12.538897 -7.98332 0.03948074 -1.8314974 12.951499 5.662472 5.9391685 2.0552695 -7.947295 1.8370632 -5.9800415 -5.3200507 7.3130617 -4.354898 2.4433112 -6.8270807 0.6935391 -5.290961 13.172912 5.851051 1.1453341 2.3894165 -5.4205713 5.518147 -0.9357784 -4.705817 -2.5828938 -0.6688003 -0.98378426 -5.7380915 8.817699 15.327685 7.1651616 3.7577553 -0.8187299 -4.4623213 7.7654104 12.246961 2.7689052 1.3693156 -5.5475 5.561459 -5.581104 10.350208 1.6987491 6.4539857 7.212004 -5.5140476 -3.0628643 -14.480134 -4.134521 6.408616 -6.645169 -12.873038 -6.0080876 -4.2961674 5.886402 -2.9274673 -1.2044846 7.7164054 1.8112489 0.38629597 -2.0329416 0.74999726 14.666063 -2.4399567 -7.375538 -5.926229 0.04778687 -6.5021033 -4.76699 -3.029641 11.172957 1.1204888 1.4690098 -6.4408193 -0.97513384 -4.3865576 6.12345 6.060505 1.5724559 2.3174348 5.1526265 12.229836 -2.0221791 -19.094067 -7.2623906 -0.7643301 -6.828603 -4.654473 2.4228187 1.8023252 3.402201 -5.283676 4.091602 4.1072793 4.670276 -0.41165748 0.9170662 6.046209 6.6759224 -3.4707634 20.805325 10.100732 3.2388482 -10.865874 2.7506049 6.825728 5.9618196 -8.219809 -2.961773 -1.0860668 8.910084 -12.409449 -3.2588286 -9.386216 7.2162914 -2.762762 6.613244 -2.3500783 14.875067 -5.605315 4.661431 -12.375571 -5.077467 1.7190969 3.9874604 5.388997	ADP alpha-D-glucoside(2-) is a nucleotide-sugar oxoanion resutling from the deprotonation of both free OH groups of the diphosphate group of ADP alpha-D-glucoside. It has a role as a human metabolite. It is a NDP-alpha-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of an ADP alpha-D-glucoside.
23584430	1.216623 -1.0241513 -3.0990124 -2.9617634 -4.824267 -0.79125756 -1.8729124 4.5984573 -1.816079 7.789923 5.8630705 -8.600249 0.0039971285 13.444562 4.4425945 0.26333085 15.421599 -1.8405546 -14.700128 2.2012355 -9.802574 -8.134265 -4.4903674 -6.627955 -6.4251785 2.096964 -3.047255 19.33676 0.033393726 -2.6452289 -0.34051436 -0.054596726 3.7022905 7.4805274 8.840509 0.016545413 -0.29421806 3.6154454 -2.3482301 -1.869408 -4.3819213 -5.5012574 4.958402 -10.469303 -2.8209238 -3.9693587 6.8139544 -3.3566263 -0.8871858 7.276635 6.604468 -4.845935 7.8184705 7.0567675 1.7044272 9.0778885 -3.996563 2.168507 -1.9462599 -2.388666 2.5775406 -4.339966 -0.88541806 8.732859 0.5322248 -1.5520283 4.473799 -0.28332216 3.4468074 2.4348392 -3.0075865 3.1756759 -6.2161117 0.51281446 1.4527998 -3.3854024 -0.43789256 9.516251 12.4626665 4.550164 -2.0602381 -1.4246948 -1.4498938 6.4075127 2.1535473 -6.079047 5.867172 -3.585251 15.670521 -3.8755608 3.9730117 -4.243242 -2.3577993 -1.5607849 -2.0781093 6.6983128 -0.15115409 2.0693722 -2.413394 1.105833 4.7575665 -7.5210514 -9.002766 -2.7539465 4.2794876 5.396185 -3.9667387 -4.3140388 -0.1895957 11.021951 -9.494868 0.2521391 -2.2400267 -1.694952 4.684716 -4.2041464 0.13471517 -3.9366908 9.126642 10.791167 2.8438594 0.2438091 -6.4561415 -3.072653 6.9556503 -12.635656 8.497517 4.2653275 -3.6461964 10.725001 5.3239713 -7.5089293 -14.352449 2.3192146 11.038144 6.3555756 3.4757478 0.41794324 11.965422 6.981101 -10.18506 -1.1167629 1.5457008 8.457724 5.7212973 -10.218024 -6.7682905 7.482123 -11.476381 -0.09152484 -2.6304288 -5.0913696 -16.269098 4.267999 3.1574152 -1.4982946 7.033127 5.1382947 2.6276875 -4.11417 -1.0102948 1.6727557 -6.69171 -6.2676497 -6.803005 -1.9847511 9.354047 4.6854196 -2.8456743 -3.7235243 -0.24937811 6.161568 4.3463798 -5.5882487 2.9547424 -9.13086 1.0091505 3.4298513 -5.431284 2.7586145 4.0194306 3.0302184 -3.3843372 -3.0026011 9.736139 -1.6792319 -9.377486 4.663862 2.4884984 3.484538 10.50994 4.0544906 1.9094679 -4.7100644 -2.4402971 1.2860228 5.913265 -4.034118 1.9212358 2.4578378 3.6866112 -4.8787384 10.944425 5.4105406 -0.108442396 -1.0620795 -0.78174245 -3.301984 1.6899137 4.737686 -5.2039013 8.184077 -2.024743 -4.9988985 8.52115 0.016994033 -2.198929 -0.43433845 2.8191328 3.5099416 9.774221 -8.13469 -5.2056665 2.0392146 -7.240633 -4.5953956 1.0833203 -4.6994925 3.6344793 -0.18041469 3.2061234 3.269897 5.6115675 -2.0969162 1.7640744 1.8073442 4.141875 0.8095206 1.078513 -5.5278854 1.0067141 -5.260185 -4.3788733 2.7637591 -3.3157692 -0.76816255 3.2802875 3.5181868 -6.061214 -0.3889544 2.7329865 6.3281746 5.4222026 3.3328967 -3.2296462 6.387582 7.0995827 -10.893014 4.368066 -3.3108797 -6.4663754 1.1672834 -5.099492 -1.8835628 -9.507098 -2.6549935 1.6726854 -0.49954122 6.081671 -1.2803051 0.31039128 -5.496839 -0.51557755 16.154245 13.317518 -6.090814 -0.5586148 6.772661 -4.461902 -8.54874 -16.178234 -9.0242 -12.309367 0.08509843 3.1655073 -8.496356 -9.276479 -4.509176 10.30257 2.8743923 4.32702 0.7279424 15.669675 -2.5454218 0.0068695396 -12.663226 5.833173 3.0408363 4.0405416 4.5625534	Callophycol B is a dibromophenol that is 2,4-dibromophenol substituted at position 6 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, 4-bromo-3-chloro-4-methylpentyl group, two methyl groups and a methylidene group at positions 6, 5, 5, 8a and 2 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a carbobicyclic compound, a dibromophenol and an organochlorine compound.
33306	-0.36300102 2.6074333 -1.1326439 -1.9542848 -0.87032706 -5.1105094 -5.8395386 4.976136 0.7343057 3.0404925 6.654054 -6.938109 -2.923341 8.6939125 4.9409957 -4.6219954 6.38576 0.08968303 -12.132738 3.0418432 -3.6426997 -7.5139055 -2.9536757 -2.9795594 -0.61447257 0.83663076 -1.5477072 8.681348 -2.65976 -5.5211444 -0.29910678 -1.7763634 3.1309671 2.9543388 3.1952727 2.8797646 0.4848684 4.5987625 -0.7981994 -2.0628362 -0.97391826 4.154554 1.565481 -7.162171 1.3933455 -2.735556 5.169592 -2.3508964 1.5065273 5.7192574 4.7071657 -1.667335 5.625783 4.0334535 -0.35452792 1.6626697 -4.9262247 -3.727461 -3.8129883 -0.16991302 1.1335552 -2.4299645 -2.4689016 4.0716014 -1.5666964 -0.40477872 2.95216 2.6018662 1.9197602 1.4531019 -0.6308262 -1.868916 -2.3398905 1.8296884 -0.6956053 -2.4222019 -4.6947174 10.602444 4.904857 6.5992746 0.5122011 -3.1272678 1.4673322 0.7360964 0.29572657 0.040531784 1.1792263 -1.1239539 8.159207 -2.5522947 -1.0421368 -5.18511 -0.13694726 -0.601584 1.703372 1.4195124 1.39261 1.5781323 -2.6576307 -0.91626936 -2.7208252 -7.1270294 -5.601122 -2.0310462 3.910805 3.660338 1.7865472 -5.542439 2.69968 0.5586072 -4.109566 0.5368887 -3.8599317 -0.9695064 7.837883 -4.011852 -0.038271874 -1.6099006 2.839407 8.535242 4.768557 0.21529834 -4.4934454 -1.4515706 7.644283 -9.488076 6.1342487 4.6814766 -3.027449 4.4524426 3.9676173 1.1316228 -5.651357 5.25071 9.976258 3.7073607 -1.0125962 -2.660258 1.7467608 7.579714 -2.9286633 -2.8524249 -1.5224648 5.850888 8.9521 -6.143353 -0.95786524 2.9264977 -7.0458326 -2.0277262 5.696336 -2.1656952 -11.146665 2.1618426 -1.339758 -0.306754 4.6892767 2.6144094 3.5719118 -7.5814037 -2.6863384 0.35751992 -2.8936853 -5.381995 6.442862 -0.9263562 10.013179 6.06019 -5.743 -3.3663745 2.1757786 3.23771 4.8609934 -1.873117 -0.8228329 -2.1093435 3.8867922 1.5658123 -2.7913034 1.5071622 2.6686888 -0.45995182 -7.2458367 -2.1117985 2.2077334 1.0465845 -5.6727204 3.911605 0.49948266 0.09002496 5.624208 -1.6830719 -1.2913237 0.9116925 -1.5663497 -2.577235 4.2894607 -0.11570573 -2.583444 -0.55475694 -0.8912091 -5.6745744 0.81198645 6.2075167 -0.5552877 0.41759175 0.14265129 -2.1210957 3.6678894 1.8634942 -2.6126597 3.7612906 -0.027576678 -2.7132099 3.472939 2.2168438 -0.2771151 3.3288872 -2.0379786 -1.8655202 1.9563075 -7.954001 -6.40719 -3.8193295 -5.963619 -1.0861644 6.4314713 -1.4152932 2.797849 -1.6622852 2.65689 7.5700607 3.8556275 -2.3473566 -3.579401 -1.5489627 1.5560318 1.5082175 -2.2796502 -4.765659 1.8045813 -4.233882 -5.9101896 -0.26445115 0.7270078 -1.8028374 3.5850704 0.87445575 -5.603825 -0.25220942 1.8583616 3.6207511 3.4475489 -1.2755929 -3.5104702 1.3741778 2.9504342 -3.8259308 -0.31011513 -7.708341 -1.1209995 -2.894164 -2.7465508 5.8438387 -4.7937136 -0.93192947 -3.538643 -0.46859962 0.9317183 4.112178 3.8098674 -3.5749516 0.56579 6.4714837 11.728587 -0.11546677 2.3554435 4.617108 0.61854804 -0.3464377 -8.649028 -5.3297834 -3.851106 6.988022 3.4113982 -3.381239 -0.33612645 0.15546055 9.01075 2.6807935 2.6392095 0.7026971 9.605138 -1.6540741 1.6435928 -5.7221637 0.98717546 -0.3090264 0.6965143 5.443474	Oxypeucedanin is a furanocoumarin that is 7H-furo[3,2-g][1]benzopyran-7-one substituted by a [(2S)-3,3-dimethyloxiran-2-yl]methoxy group at position 4. It has a role as a plant metabolite. It is a furanocoumarin, a lactone and an epoxide.
3606132	0.11982016 1.2998879 -0.6360489 -0.45495182 -1.3538401 -1.8032899 -1.7260299 -0.32521707 -0.87769896 0.41160646 1.62224 -1.1403325 -1.0260115 0.89903176 -1.8845732 -0.4227391 -0.13467681 -1.1436359 -2.0878646 1.8720652 -4.0376663 -1.1458302 -0.7009562 -1.2327018 -2.0694246 0.78120935 0.84413356 0.38784194 1.2559192 -0.9447552 -1.2844832 -1.1301272 0.5790919 2.3736584 0.43319848 0.024243556 2.2453454 0.29871345 -0.08240466 1.3288168 -1.5874454 -0.736401 0.08079378 -0.41446206 -1.6234193 -0.45224977 0.57518363 -1.1584295 -0.46182227 0.11772731 2.281146 1.4391526 0.6523801 0.69993216 0.92944914 1.4749318 1.2102016 -1.1142362 -0.9217418 -0.38510042 0.83900595 -0.076700985 0.32808065 -0.17503572 -0.6633457 1.1050253 1.9646587 -0.15278329 1.4544291 0.59255826 0.20795807 2.0960085 -1.3165312 -1.1050396 -2.2679732 -1.1526048 0.19548398 -0.055219956 0.9207723 0.4500265 0.13755645 -1.5813121 -0.77126473 0.03559999 1.2803566 -2.2151875 -0.04739306 2.1446867 1.7634846 0.66849375 -2.1162949 -2.321186 -0.13953331 -0.32510418 -1.2347465 1.3687513 1.4965194 -0.8741065 -1.6514674 0.9642876 2.6279595 -1.3501818 -0.531334 -1.3597146 -1.354947 0.53041065 -0.15971036 1.3645475 -0.826847 1.1430511 -0.44039676 -0.29889393 0.19741793 -0.263731 0.3994213 -0.93298304 -0.59228915 0.50036633 0.89077926 -0.027250268 1.526562 -2.0303617 -1.6919878 -0.4388496 -1.1045728 -0.61493057 2.473854 2.7693076 -0.1273112 0.04942593 2.162551 -0.69795346 -3.2986426 1.3383679 2.7837024 1.3223903 0.7682124 -0.85739464 1.8459833 -1.0142324 0.27688298 0.98279274 0.7579231 2.4122677 2.4294112 -3.2386858 -0.8735476 1.6866277 -0.14777644 0.16753373 -0.75410545 -0.88472176 -0.7841052 0.89635015 -0.06677757 -0.64135057 2.700999 1.5081693 -0.36445817 -0.13105683 -0.86601084 0.25659034 0.41583616 -0.7970506 -0.8031378 -3.2404463 3.0736468 -0.3958437 -1.070776 0.8846034 -1.0261383 0.08446601 2.0428264 0.36309743 1.6050415 -2.0129886 2.2140334 0.7562036 0.0032751858 -1.3357735 2.7463262 1.23425 -1.2173398 -0.097149774 1.4729174 0.09839237 -2.4773223 1.0163141 2.106641 1.9219648 3.4709415 2.0182433 0.11665242 -2.0245316 -0.51148266 -0.74824095 1.2464663 -0.06346841 -0.37410873 0.56022716 -0.26692867 0.90775377 0.2606039 1.0922987 -0.67711836 -0.27742043 -0.2704987 -0.10684803 1.4067566 1.312625 -0.89317185 0.51814586 0.6434709 1.1779133 2.7743878 1.1869243 -2.1439092 0.44586673 -1.7253469 0.98136365 1.3904506 -1.5420783 -1.5201677 -0.52614915 -2.2167938 -0.7362404 -0.08444797 -0.32836 -0.24129875 1.0940782 1.1286353 3.2406943 -0.16196428 -0.79758334 1.6053146 0.66413605 -0.12722798 0.9649006 0.25167555 -0.050408304 0.93849957 -0.2855125 -1.3236104 1.6762786 0.3700511 -1.31498 0.7610217 1.7199893 -2.424041 -0.8452396 1.2617117 1.9122094 1.7158812 1.6046388 -2.003023 0.5030414 0.9177325 -1.2411575 1.4070032 -0.6161924 0.030535018 0.21147704 0.28078246 0.3953812 -1.0118568 -0.13385999 0.3928413 -0.34152564 1.1205584 -1.117306 0.5024825 0.42637438 1.4341679 1.2664307 3.674994 -1.1959516 0.9633143 0.111437395 -1.4291646 -0.721114 -1.7374194 0.3836539 -1.6467028 0.8953954 1.65495 0.06574541 -0.9396992 -0.9413374 -0.7354226 0.29706383 3.3233755 0.25821772 1.87069 -2.162313 -0.037227705 -2.6395705 -0.6799395 1.8755164 1.6505669 0.7501527	Difluoroacetate is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of difluoroacetic acid. It is a monocarboxylic acid anion and an organofluorine compound. It derives from an acetate. It is a conjugate base of a difluoroacetic acid.
4756	-1.0000767 5.6128707 -5.289398 -1.3549484 2.152758 -6.994151 -9.146146 1.7459539 -4.932301 6.2337127 4.630712 -8.150218 1.088425 5.441694 3.4253726 -0.6250848 2.2750149 -0.99585146 -11.406361 3.1177628 -3.0046446 0.16606018 -0.67644286 -3.253785 -0.29517344 -1.7677029 -2.8902931 4.49412 -1.7140942 -6.777422 -1.7367407 1.5541973 1.2899479 2.60934 0.006170746 2.9098606 -0.08672671 1.4933571 2.2969644 -1.5515023 -2.74525 3.4162092 -0.90914357 -0.84430456 -3.5806983 -2.921445 5.3977776 -3.6581788 -1.9495384 2.1239955 4.9583716 0.69414246 1.5027757 1.6048559 -0.71695423 -1.6266466 -3.9692776 -4.25868 -4.282141 -1.3767387 2.2699394 -0.6909237 0.8536572 0.30805612 -2.2246614 2.017812 -0.6242186 1.8312831 -3.0879903 3.8297744 1.4861627 0.142718 -5.0866413 1.0901132 -1.6324528 -0.72031176 -3.5097404 3.7347102 5.8645597 7.181971 1.993222 -4.961207 -0.3924997 3.2779348 -3.7762983 -0.7498993 2.7357278 -0.37367713 5.283175 -2.1019437 -0.7441442 -5.571634 -1.9709678 0.6530656 0.70238274 0.8965861 0.9163127 -3.241887 -4.273896 -0.012946628 -2.8195763 -1.1206622 -4.5440154 -1.1968194 4.4184256 -0.16852759 3.635585 -3.2690232 2.099996 1.1500119 -5.3186617 -1.3252375 -5.3257957 -2.992751 7.723185 -2.6709332 4.6105185 0.98038626 1.076602 4.138069 2.00551 -3.3506086 -5.3340416 -1.7691376 7.5873127 -2.1809187 4.664726 6.169078 0.7066364 3.5051131 3.8922696 0.9524759 -4.786802 2.7999337 3.4867618 -0.4801796 -2.8544266 -5.554905 0.9988663 3.3583364 -1.3952624 -1.7144052 0.85837895 2.1610878 10.042829 -2.482547 -2.6815963 3.7137375 -7.790331 0.5625666 9.277114 -5.387972 -8.643706 -0.18088783 -1.5489992 0.99056685 3.4504871 1.024971 1.4835571 -5.4619317 0.21319255 -2.7306004 -5.009737 -1.6738716 5.3811913 -2.6268919 10.578375 3.4273908 -0.7029034 -4.028852 0.5055324 -2.6651556 6.5753446 -0.64035565 4.532241 -1.775076 5.4796395 -1.4989257 -3.813272 -0.6711029 4.9597316 -0.55318105 -1.6646414 -4.1385694 4.9733305 2.2026663 -5.5621305 1.1857214 0.07888165 -1.4443852 9.5773535 -2.6412828 -0.26974094 -1.8534347 -6.8387194 -0.45896548 1.2231483 -1.0230211 -0.11491888 -3.3929415 0.3178592 -10.15083 1.9747717 2.0687783 3.2593043 1.1364921 1.636487 -4.0092983 8.634576 1.8009512 -3.2446127 9.343985 3.0245943 5.2357 3.2789688 3.8735058 -0.5359937 5.829159 -1.1574072 -4.4627147 0.79124415 -13.428375 -3.7821012 -1.7647109 -7.224971 0.5700443 6.1633444 -5.3313875 1.6407812 -3.6784308 2.4792047 8.149371 0.6939524 -0.16366953 -3.1251457 2.3949525 -1.7361307 -1.1038613 2.3064253 -2.0329034 2.1966586 -6.8449345 -2.0579755 1.5948559 -2.1012561 -2.87915 3.9713192 -2.3266034 -0.21374193 4.1882577 0.4813245 4.9826193 3.7818341 0.1268874 -2.6834364 3.726243 1.5995332 -5.6677823 0.45271006 -4.654052 -0.33968663 -2.2329588 -4.7848325 3.0399246 -4.721053 -1.326993 -2.8467557 3.6499631 -1.2778153 5.03198 -0.58325094 0.555603 1.4139028 6.374491 8.018883 -5.0549903 4.874976 3.7018068 0.9838224 0.50842243 -3.7839801 -8.565381 -2.3426006 4.267831 3.5388014 -4.115254 6.195629 -1.2388391 0.54761595 -1.9757974 0.38349357 -0.98823804 5.212788 -2.3031604 1.474397 -3.8610198 1.3759655 3.1644268 -0.17563197 1.6052543	Phenazopyridine is a diaminopyridine that is 2,6-diaminopyridine substituted at position 3 by a phenylazo group. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a local anaesthetic, a non-narcotic analgesic, a carcinogenic agent and an anticoronaviral agent. It is a diaminopyridine and an azo compound. It is a conjugate base of a phenazopyridine(1+).
5282160	-3.4008527 5.4354196 0.37502086 -3.0582318 0.87145996 -16.758465 -3.7730124 3.2545407 6.469476 2.0818095 7.3903456 -11.331885 -4.3526716 15.511279 10.17538 -0.62053007 8.704304 -3.7780762 -22.827728 9.7089405 -6.570374 -12.941206 -3.766517 -8.182701 -0.93727005 -0.011081874 0.14866531 10.353655 -2.4240985 -4.0132146 0.08565846 -0.48378217 6.546381 7.118712 8.339252 3.9562457 -1.9268417 6.2479525 2.9084918 -2.361988 -5.955644 2.1672757 -2.5128946 -7.3377 2.3097062 -1.0154421 8.271734 -1.1304655 2.6113534 17.106148 8.7297325 -0.66168267 6.459293 4.4915624 3.9116228 3.0354633 -8.855766 -0.6674309 -4.1479645 -2.4107277 -1.7748595 -6.1740513 -1.9216566 2.5974376 -3.0602574 -1.1800423 2.6006763 4.384442 -2.9005635 2.1801941 4.71653 -0.7864032 -3.8715618 3.1832354 -2.8013756 -8.231059 -13.137532 16.198847 7.801958 8.160399 -1.5201081 -8.448525 -2.0089755 0.4699952 3.1711204 -1.3814574 3.1052277 -1.3700008 13.062055 -6.4528766 -1.4684237 -8.226049 -1.3511753 0.55145466 2.662481 -1.4459143 5.390584 1.9310187 -5.607585 -0.3817952 3.5362906 -8.300576 -13.772272 -1.7587904 10.312615 3.5198925 -0.5709499 -2.5577285 3.5582356 -1.4484489 -8.301516 1.4883122 0.060716823 -1.2231935 13.981584 -8.793489 -1.7371565 -0.7728995 7.622681 11.699632 9.103741 1.9107322 -11.491249 -4.967451 10.292356 -14.004815 10.77458 8.432589 -11.5981455 5.0022035 1.9591347 3.309463 -12.249501 5.622393 20.240204 8.839341 0.10860355 -6.47585 9.908049 14.046037 -7.335137 -2.596154 -0.07324839 7.769413 20.051699 -9.098723 -4.8774605 6.6522274 -11.359829 1.3486501 13.725383 -1.994612 -19.158861 4.236696 -5.2988157 6.324959 13.996451 5.4441714 6.8468933 -10.120277 -9.353436 1.5177205 -4.6663246 -4.553807 12.90426 -4.436786 23.726389 7.1059856 -5.163329 -4.9679356 2.859709 7.0885983 10.337349 -4.7787743 0.08787325 0.32324368 9.134015 4.7560143 -5.1097846 4.2139864 -0.8249604 -2.1721907 -14.329609 -3.860572 4.311036 -4.498208 -3.84101 0.2321342 0.16928315 0.7277008 8.793692 1.2044313 1.8628644 4.1545033 -8.1041155 2.70641 4.701357 -1.6137877 -1.9655509 -2.0684102 2.1516814 -9.604996 4.9468555 8.228073 0.48379916 -1.2547464 -3.372474 -1.9255601 4.6032066 5.0752845 -1.8812104 5.6163554 -3.7236197 -1.6572782 1.9412012 4.144629 -2.3860025 5.4113154 0.5817492 -7.872231 0.5682697 -9.261738 -5.481006 1.8581004 -6.9118724 -6.2103257 4.539616 -2.3110418 4.960623 -4.9582877 4.6804833 9.741077 4.3839583 -0.9812991 -7.1266384 -0.9332508 2.491028 0.8460058 -5.95194 -5.68355 -0.76745373 -8.327329 -6.3137937 -0.389497 6.495552 -0.5206111 3.9890037 -3.6051705 -3.3507218 1.3997701 2.4253924 7.776718 0.80671155 3.1492217 -0.792432 3.0251026 2.7971396 -13.37404 -0.7728626 -4.919839 -3.582765 -8.514749 -3.944195 5.0502224 -7.58576 -1.5448946 3.052006 2.2664502 4.5624394 5.0932136 5.7755175 -2.442653 -0.86834896 12.412636 16.052977 5.1086035 4.790836 2.341907 5.515182 0.89079875 -8.760812 -8.942958 -4.748649 5.6447577 10.193892 -9.827942 0.5765269 -2.2196703 13.391537 4.547759 1.4721199 -1.301473 14.775851 -1.9077003 4.5716157 -10.377882 2.725844 -4.3241997 6.1860485 5.051145	Quercetin 7-O-beta-D-glucoside is a quercetin O-glucoside in which a glucosyl residue is attached at position 7 of quercetin via a beta-glycosidic linkage. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of flavonols, a tetrahydroxyflavone and a quercetin O-glucoside.
86289352	-3.7048302 2.335201 -2.0658464 -2.547772 -0.7312003 -8.740648 -5.7126837 1.449935 1.5024228 0.89082974 10.155714 -10.527631 -0.66151774 15.247821 8.560281 -0.01838042 6.8369794 -0.6247846 -14.371012 6.5559835 -3.3322747 -7.000738 1.2801387 -5.5052752 0.8674862 -1.5563071 -1.3717588 10.185916 -2.578143 -2.098943 0.7898568 -1.0527717 5.7962656 4.53568 2.103168 5.2813478 -0.7631999 2.4107182 2.1807754 -2.3343017 -0.048279107 1.9904718 -3.07032 -9.291527 5.107299 -3.5602126 9.057771 -6.140406 3.5657816 7.9069977 6.6751747 -1.5084081 3.5868888 6.0168757 -1.1124417 3.024142 -6.8838124 -4.8659606 -4.4396687 -2.6011817 -3.763402 -3.5136595 -3.7215192 2.2022963 -0.37276176 -2.2159286 2.4635265 3.082388 -1.1870005 6.046576 4.2942076 -3.5276153 -0.9783945 1.3380964 -3.4124973 -5.365678 -8.361376 13.1430855 10.070054 9.023225 -0.4610953 -6.6361537 -0.87957036 -0.44308907 2.2770324 -1.1122497 -2.687198 -3.484648 12.222142 -4.2993484 -2.6436322 -6.779427 0.4342292 -1.0026447 3.3101935 2.5769577 3.2122905 -0.021628574 -3.5469904 0.5433425 0.63510287 -10.175991 -8.982305 -3.3732162 5.1971536 2.6660447 0.19317076 -5.7873926 3.527255 -1.6938254 -5.9023495 -0.8082273 -3.9463663 -0.22566862 9.001465 -4.0921054 0.48136318 -2.3902545 3.5787039 7.959289 6.5236344 0.588695 -5.5998726 -2.6212213 8.919067 -8.129766 6.3771296 5.2145348 -7.745596 2.6041079 3.2410426 1.8526872 -10.017908 2.119063 12.496848 7.1400027 -1.5350237 -4.692808 4.8570185 9.672782 -4.450497 -3.2891386 -4.365166 6.052 11.37664 -7.790852 -1.8459232 1.1797912 -6.1714997 0.26631546 9.042821 -2.8434289 -17.029516 3.7316844 -4.9307017 4.091591 7.782642 1.3263874 0.2616741 -8.548657 -4.822226 1.1421149 -1.8093306 -3.8541806 12.773854 -4.9671483 12.426652 6.8734536 -3.1392488 -4.6377172 1.8034313 3.7383902 7.0459228 -3.6026797 1.6257696 -0.7912444 5.3550854 1.986109 -4.233759 3.0808098 4.0755215 -2.8220541 -9.663097 -4.695548 3.5165193 -3.8382964 -6.79355 5.2424126 0.51860625 1.6023802 3.9533257 -1.0079881 1.7379789 1.0143675 -7.714206 -0.7136474 4.0000396 -4.127746 -1.90844 -2.3914757 1.88234 -8.290691 2.9470186 4.110313 -0.5825892 -0.70654875 -1.714043 -1.7179985 5.0534577 2.619687 -4.15021 6.626299 -0.22525857 -0.7007697 4.560751 0.70427233 -0.71096945 6.7845035 -1.0586184 -3.6519837 2.8501394 -8.855704 -5.7609158 -0.7710509 -6.423026 -2.4243925 10.449216 -3.9979022 2.8370156 -6.698898 4.8964887 10.058103 2.0628412 -2.3309133 -4.367745 -0.73560625 -3.1006985 0.37664756 -0.6348678 -3.0568855 0.8097887 -7.049725 -5.735853 -0.74480593 3.4968057 -1.6293182 4.7265425 -0.29884714 -2.325035 1.6809133 -0.6556516 5.4961905 5.909837 0.5144986 -4.3383994 -1.736773 2.335287 -7.562202 2.7607226 -6.8666716 -0.750738 -7.273682 -4.857152 5.7892766 -7.1682324 0.768541 -1.4606202 1.4570907 0.5691762 5.7524686 5.9599905 -3.799441 0.54515475 12.439344 11.069358 -1.2995975 6.629721 5.4319053 3.934665 -1.7065388 -11.593902 -7.2495036 -8.143198 7.425626 7.3226447 -6.7328043 4.575469 0.2462564 8.073253 2.0685587 1.0756297 1.2826692 8.825657 -3.1891973 3.5078037 -5.039643 1.8080435 -1.5418019 3.469459 5.5323052	3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone.
126456532	9.589066 27.545153 4.877466 -10.511558 5.672058 -28.455778 -7.9412894 16.454456 -2.156885 18.259497 23.828295 -18.597616 2.7332628 11.409151 7.7031302 -10.88548 12.137791 3.458282 -42.449604 16.85605 -20.222696 -19.480692 -18.849684 -22.3424 -20.724255 10.553991 7.5506773 26.044619 -11.192002 -18.29802 -0.10274818 -3.1531765 0.2715423 18.940014 29.803436 13.395003 4.359031 23.491423 -0.080824055 6.176223 -10.100241 -5.386559 -6.1370707 -8.100821 -24.968801 2.9950814 6.7752275 1.5405662 -4.437178 11.978476 25.560846 4.3413653 16.481956 15.090791 18.746895 -9.015813 0.9394699 0.47783846 -6.8250237 -16.925611 5.035824 -19.031597 10.955577 24.828821 -2.733453 -0.119272046 7.458951 1.1988618 8.705688 -3.7453256 5.035006 6.124883 -24.641735 10.214603 -1.7995067 5.9735518 -20.951086 15.801748 8.647722 8.999416 -11.566289 -7.901717 1.7066332 17.58746 3.0450225 -4.14534 10.435095 5.20599 24.194984 -15.842137 -1.9801959 -0.02891244 13.603945 1.3716985 -7.240356 -0.07347931 12.951311 -2.1399143 6.269671 6.0209637 13.601354 9.76107 -16.163898 -3.4650178 -5.535522 2.740001 -0.20034331 2.1916792 10.642197 26.469215 -21.644926 -4.0952682 -20.305712 -6.7947907 12.422553 -1.9829049 -9.802251 8.35846 17.940815 20.771935 27.24404 -0.78279656 -21.660524 1.2591549 17.882584 -34.69365 34.97755 24.21017 -8.539202 27.380451 20.356745 -3.773387 -20.68564 20.827106 32.8684 -4.762133 9.568571 0.29566628 35.181534 19.095901 -3.1260655 -4.886147 7.7042847 20.18917 33.172306 -33.579807 -10.006027 32.23249 -29.207485 2.8758824 14.73616 -1.7285008 -30.951706 7.0384135 -8.5389185 5.478968 18.560915 27.338835 33.962322 -13.973493 -21.490402 6.6219654 -22.029264 -13.188756 15.882505 -9.633343 31.77109 19.127693 -17.174728 1.6785192 5.761644 18.700624 11.082901 -3.9683194 -0.030118704 -3.5549781 33.321774 11.380122 -7.3899693 -8.151834 2.495023 -0.7764595 -11.706325 -2.3094294 20.905006 4.37617 -5.063193 -6.5667467 6.0250773 3.49332 17.01322 19.806183 4.3507214 -7.4872513 -1.2825351 12.735845 7.865514 -0.95899904 2.353291 0.0064343363 -6.117157 -8.47129 13.306072 14.436907 5.925939 -0.40157813 2.8670807 -8.511423 15.032072 10.50114 2.641762 7.2307854 6.3194165 -3.293846 4.0984855 9.19223 -4.27255 3.0218806 16.924788 -5.113709 -6.432276 -1.53197 -11.725259 10.897243 -27.904373 -6.100361 -12.792434 0.8664658 -1.2751235 2.9252288 3.3546274 13.676936 -6.4739323 -8.851776 1.937783 0.334549 23.380709 -6.753934 -9.529702 -11.619145 2.6967893 -1.1777917 0.26067442 -8.205875 12.337646 2.8396926 -1.650795 -9.18832 -7.1727877 7.742592 20.416683 9.498344 5.204866 2.9516468 0.45061934 3.061645 12.0280285 -21.444479 -12.805502 -6.7403727 0.9387627 -13.017969 -7.9857993 -5.7941875 8.500252 -1.0639858 15.720033 -0.046531826 15.371381 -8.162442 -3.3870978 3.796475 11.736389 -1.5041125 20.771843 15.818759 -3.9065003 -10.555234 6.3647785 -1.4888765 -4.419898 -0.8515222 -11.091479 3.556055 18.228577 -3.9999228 0.49240854 -9.366812 14.842682 0.846797 17.329353 -2.6238418 18.514091 -6.8091364 4.710485 -17.997759 -0.96096796 9.816016 7.7053204 8.211373	5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 5-HETE. It is a conjugate acid of a 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-).
91666318	-1.0630072 3.2164953 0.87974167 -0.1341962 -0.7894864 -10.048768 1.2394316 -0.44484442 5.295976 1.5142794 -1.446608 -2.6148548 -4.1749196 2.3668141 1.2962677 -0.3002383 2.1903086 -3.2082934 -9.37638 4.6043177 -2.5771697 -6.3774896 -3.943293 -2.7971702 -3.1914387 1.4727216 0.9239041 1.8697122 0.45332855 -1.797003 0.17386882 0.17170008 2.2876384 4.5587206 6.8939075 1.0690104 -1.8846736 3.2780309 1.7576253 1.2808886 -5.3282385 1.9488137 -0.71090066 0.39366835 -1.5369334 0.50806975 -0.2642209 2.3037438 -1.4591082 8.323641 2.7290766 -0.67050856 3.578304 0.51566315 6.117889 1.2465334 -2.0550084 3.8397684 -0.9912154 -0.6597859 2.2795396 -3.2981312 0.6412397 2.3103848 -3.675279 0.56433535 1.8819015 2.8629358 -0.91155547 -3.0272458 1.3472134 2.4859579 -4.0489388 0.93425626 0.12116751 -3.8202074 -6.7982373 4.4750834 0.15566914 1.6083281 -3.2298293 -4.460711 -2.2055318 1.8646723 2.2045143 -1.3759412 2.7923648 1.4437977 2.1939754 -0.98845357 -0.40451467 -1.072633 -1.1091981 2.2309558 -0.5063255 -1.7826729 3.446761 1.3758057 -0.4448329 -2.2011936 3.3552284 -1.1691215 -5.8253384 -0.19795978 4.669628 1.5787115 -1.3061575 1.0936182 0.31081125 0.7954206 -3.1193826 2.0021596 2.0540216 -1.2257777 5.2319884 -4.747968 -1.0263424 3.106561 4.374453 3.609641 3.5189376 0.7057054 -4.492674 -2.8169415 2.0552702 -6.731817 6.503674 3.7953207 -6.213199 3.1157491 -0.24662022 2.2092624 -4.6083856 5.6850877 9.669783 1.786347 2.4070652 -0.970469 7.302448 5.311443 -2.7732182 -0.2692155 2.115479 1.6495303 8.924765 -3.2925205 -4.00237 5.6221023 -4.7090993 1.0004041 4.02615 0.71269894 -3.5795288 0.9945107 0.5066853 2.4936295 8.305754 2.5774071 7.2201867 -2.5710151 -7.9764977 0.95357734 -2.7704709 -0.38315716 1.5534354 -1.8085061 12.802587 3.3006253 -4.524812 -0.9749923 3.2599564 4.565302 3.6559372 -0.25353932 -1.0597076 0.9905969 5.315937 5.1524587 -1.6934311 0.4714962 -3.888494 0.10899727 -5.8475924 -0.2468894 0.6355615 -1.5137832 1.2103333 -3.776814 0.9930877 -0.7065755 4.1335583 2.2095332 1.9233067 2.6103518 -0.1038513 3.0756536 2.0287678 1.1800215 0.66158277 -0.15805717 -0.18512458 -0.10876045 2.232351 5.5771613 1.3792077 0.12564373 0.16618694 0.7670349 0.9960101 3.5155096 1.2699567 -0.024971362 -3.061569 -0.85811746 -0.5649245 3.1641762 -1.5253497 -0.3892123 2.308565 -2.7495522 -1.1451588 -1.4511673 -1.2686567 4.277018 -1.587541 -4.5479875 -3.4917417 1.3427047 1.6420612 0.8839548 0.79912055 1.737294 0.6791977 1.6644859 -1.4206456 0.6730898 4.1328526 -0.14555 -4.8958955 -2.362704 -2.5619369 -1.3764554 -2.2537148 0.81614625 2.944107 0.13760936 0.9989861 -2.2176673 -1.5656035 -1.8215852 2.3933163 1.4122529 -3.7407694 3.1842623 3.2079093 4.126965 0.85681915 -6.07256 -2.1487818 2.074373 -3.372425 -2.1727104 0.89178157 0.8443026 -0.38475707 -1.1392558 3.6851835 1.2612062 3.718799 -0.13430427 -0.025341138 0.7661066 0.8074668 1.2460564 5.8312445 6.0064783 -0.6689105 -2.6097806 1.780366 2.5031836 -0.16610207 -1.3122464 1.80528 -0.6253168 3.6007948 -3.7606266 -2.480148 -1.7859377 4.921202 2.0255232 2.3812652 -3.6640143 7.087418 -0.9518285 0.2566803 -6.538044 -0.29469177 -2.6154625 4.025503 1.5929258	Alginic acid is a linear copolymer macromolecule composed of homopolymeric blocks of 1->4-linked beta-D-mannuronic acid and alpha-L-guluronic acid residues, covalently linked together in different sequences or blocks. It has a role as a hematologic agent. It is a copolymer macromolecule, a heteroglycan and an exopolysaccharide. It is a conjugate acid of an alginate.
6604451	-3.2862747 8.702713 -4.5986733 -5.0157557 4.4477215 -7.7009373 -15.284496 2.9245563 -4.542607 -0.711124 7.656472 -7.768848 0.23337719 10.30992 2.9076536 0.6833659 0.6645082 3.0164437 -14.673088 6.138786 -8.750011 -2.3544912 -0.91590786 -8.578705 -0.8496579 1.6063193 -4.2842813 10.8348465 -1.8371446 -5.720415 -1.6212865 -3.4959903 7.85135 4.7773714 -0.82363963 6.8716607 5.815973 0.89490646 -1.3603352 -2.2761626 -5.051547 -1.6626126 4.620747 -5.4992166 -4.7266192 -4.6731963 11.31858 -9.351725 -1.3087208 1.5480475 7.0641646 1.3025486 10.106788 3.3292685 -0.5547718 1.4779522 -4.489814 -6.636874 -7.2205515 -2.013151 -3.1972294 -2.1163251 2.6204784 7.052858 -2.5110815 2.403737 -0.43486524 1.5887938 -1.4556928 4.3385277 1.0618494 8.394486 -1.0039905 -1.5248166 -5.398827 0.94943464 -4.145022 8.125921 10.501176 10.425688 3.3706803 -2.904028 3.740136 -1.7769394 -3.8647752 -0.5771595 3.867192 2.424972 14.2522335 -1.8416108 -4.5455074 -10.139208 1.5683913 2.6917815 -0.3792879 4.627351 -4.5543785 3.0476427 -7.693499 1.1956178 0.29092577 -4.046867 -9.039374 -5.8921127 3.3427966 0.17283547 1.2425226 -3.1116676 0.40125903 5.209266 -2.617069 -11.177897 -7.8253303 -5.0977144 6.4659266 -4.4743342 5.7068195 4.1530204 -0.46810535 7.0602098 5.055149 -7.626478 -8.1068325 0.89710915 8.126631 -7.8547697 9.122318 6.2341523 2.9905653 2.9600918 6.836396 -1.1197845 -11.440405 7.0436544 11.625638 4.1654077 -2.5781941 -4.1852355 3.8587792 4.659527 -0.68500125 2.134764 1.235192 0.9193803 9.82042 -14.343067 -2.8317502 6.425855 -12.050261 1.7538769 11.727936 -4.5854254 -11.633021 1.2401869 0.66190404 0.004190188 8.368936 1.5182527 -0.6535908 -10.062624 1.0076363 -2.0441055 -10.685995 -6.564991 2.3493674 -7.6283402 17.532227 4.75375 -2.3027165 -1.9946953 -3.056231 -3.5168662 11.342901 -3.7033362 4.664845 -8.129103 4.6855187 -5.353994 -6.9082055 -0.94677424 8.543263 0.75926983 -4.8690367 -5.542119 10.144285 1.1566821 -8.137091 4.862443 -4.068356 -2.0653563 16.017595 -1.0576086 -1.0146401 -3.7039595 -5.5676546 -4.9592953 1.1737484 -5.1857076 -3.4656668 -4.1288633 5.680908 -13.186377 4.557396 1.6575243 2.3432817 3.8083498 -1.2346579 -3.6080484 9.04241 0.8836802 -2.96772 9.258588 5.893592 4.9264317 4.3240223 2.8609753 -4.1386576 3.3342104 -3.6276665 -2.2345667 7.451261 -16.17619 -7.9731092 -5.048828 -8.285561 1.4786501 6.6673284 -9.715902 3.3745577 -5.768609 4.8612757 10.797737 4.8068995 -1.0751818 -2.1867454 0.5779515 0.8115878 2.6259654 -0.527406 4.6042385 1.3150735 -9.769922 -4.109215 2.7683215 -0.50245965 -1.5444554 7.8897114 1.0071584 -7.70798 0.7163873 3.7994652 6.954322 7.3116455 -4.5546174 -7.080882 -2.1111038 4.9839745 -2.9290783 0.12801993 -7.8433685 0.05227718 0.34503037 -5.4592104 6.6939406 -6.113064 -3.1162736 -3.7037396 1.2224317 0.5746801 6.635722 2.221613 -4.1432257 2.4751384 9.480435 17.695446 -7.147746 4.440442 5.7384777 -6.1316195 0.51657027 -8.0596285 -9.846698 -6.3639617 8.195121 3.3105688 0.0918458 5.3456907 -3.747239 1.9552495 -2.964788 2.725902 6.778005 5.1045866 -8.530328 6.391304 -1.9500656 1.0479871 5.984743 -0.49459782 1.7154057	Arasertaconazole is a 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the active R-enantiomer of sertaconazole and is used (as its nitrate salt) for treatment of vulvovaginal candidiasis. The racemate itself is also used as a broad-spectrum antifungal drug. It has a role as an antibacterial drug, a non-steroidal anti-inflammatory drug, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antipruritic drug. It is a 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole, a conazole antifungal drug and an imidazole antifungal drug. It is a conjugate base of an arasertaconazole(1+). It is an enantiomer of a (S)-sertaconazole.
23668195	0.617905 0.62584823 0.101510346 0.31052527 -3.372821 0.9697934 2.1778445 0.55324614 0.04114152 0.8424205 2.2815938 0.076121874 1.0257376 -0.91837823 1.237034 -2.0355694 -1.4065824 -1.133554 -1.2243923 1.0072577 -2.4738088 -0.5390015 -1.2352682 -0.32563534 -2.2075615 0.10564233 -0.9757681 0.14331259 0.51413554 -2.565676 -2.1047935 -0.7883835 1.2043227 0.6098285 1.2668402 -0.40093613 0.2910605 -0.9175819 1.752394 0.8169246 -1.5660086 -1.288866 0.74149185 -0.34186438 0.27465442 1.2746882 1.9773357 -1.5257511 -2.1561725 -1.6207674 2.588666 -0.8743381 1.0658879 1.2556738 1.5347016 1.0043943 -0.36003065 -1.4610735 -0.32817551 0.7347898 0.5271146 0.27095157 -0.5773158 -0.4772662 -0.45618492 1.3956697 1.3531998 -0.15887289 0.054121897 -1.794339 -0.22741976 0.56174296 -1.3994896 -1.0762907 -1.3913946 -0.008508518 -1.168335 0.6536918 0.021513067 0.23576176 -0.9344075 -1.28329 -0.68440306 0.24268116 -0.21588247 -0.8603708 -0.112686455 0.21663862 1.0399125 0.08646349 0.09035526 -0.97609913 -0.5271888 -0.8426021 -0.3960361 0.6936812 2.462066 -1.1798719 -0.25501162 0.12314317 1.3376156 -0.7949803 -0.2089642 -0.5750113 -0.34443733 -0.65921146 0.55957305 -0.115055844 0.038195863 0.5466767 -0.74221116 0.7714734 0.58233184 0.042581435 0.06907652 2.122896 -0.2595954 -2.2154653 0.67904633 0.121885724 0.17643532 -1.323312 -1.4126433 0.5162821 -1.2178975 -0.82569087 -0.11284456 1.5210754 0.85430884 -0.35332766 0.65875363 -1.3479483 -1.2126732 -0.6126407 0.12820566 0.26904982 1.6777879 -1.4639691 0.7497815 -0.6972964 0.5697293 2.1567225 0.16596046 1.0502058 2.2204375 -0.17785747 -1.4102092 1.9754578 1.9982573 -0.32577837 0.75417525 -0.38498133 -0.82472324 -0.32597733 -0.3159232 0.9048014 0.6152069 -0.19167252 -1.5984855 0.18045948 0.37509045 0.5432779 -0.5058113 1.6154087 0.06774683 -3.649208 2.3738961 1.1476804 -1.254796 1.8122582 0.17167345 -0.7310324 -0.32693693 0.573475 1.3873303 -0.74013376 0.17391403 0.33694425 2.2353082 -0.4031657 0.065943286 0.34797493 -0.76321393 -0.73078555 -1.6936772 0.52780974 -2.063751 1.4287689 0.7160019 0.63329226 0.8639032 2.4848108 0.11688951 0.3601916 -0.58666337 -0.23013297 1.4674087 -0.37406558 0.773955 -0.075745404 0.049203664 -0.49136505 1.9422984 1.8335553 0.34888238 -0.45579726 -0.21253052 -0.7395363 0.10751614 0.7243131 -0.7752748 1.0577203 0.6826511 0.19390795 2.5777428 -1.1839414 -0.71255213 1.4470794 0.58882946 2.988646 2.560079 -2.431747 0.18246064 0.7061208 -2.0631623 -0.82592154 0.5853883 -1.6910996 0.31313446 -0.011031002 1.0072908 2.1638668 0.95752096 1.2592843 0.50615305 -1.0673896 -0.7937017 1.0090063 1.2465842 0.22413984 1.5548689 -3.1414409 -1.8897194 0.8543904 -0.3587932 0.2203411 1.3700724 0.58229125 -1.818217 -0.4533149 0.063265346 -0.3839513 2.56721 1.3361875 -0.25996357 0.63398033 -0.4089902 -0.8344856 0.54052484 -0.83577156 0.16735959 1.1076895 -0.6234028 0.48726392 -0.4291919 -0.78413427 -0.49126858 -0.53975725 2.212856 0.47500765 -0.7704126 0.86016 1.3664161 1.8469049 1.5496969 -1.2725486 2.3958373 0.6328139 -0.34215114 -0.86469764 0.8217784 -1.5706775 -1.9026918 0.9927583 2.711326 -1.6712656 -1.3236704 0.58415776 -0.3669425 1.4418725 2.398438 -0.22143498 0.56064516 -1.1818818 1.4818944 0.048088044 0.0209293 0.93936634 0.76239574 -1.5273099	Sodium bromate is an inorganic sodium salt having bromate as the counterion. It has a role as an oxidising agent and a nephrotoxin. It is a bromate salt and an inorganic sodium salt.
71464592	3.680428 7.259785 2.574317 -8.293298 1.0383112 -8.367294 -6.643517 2.4916906 -11.516129 7.9116964 14.9105015 -9.577893 5.1088605 2.880889 0.9862692 -5.5688763 2.4636452 6.803917 -16.624334 2.4522822 -2.879688 -4.9910984 1.2836447 -11.869084 -6.4028215 8.214647 1.3662426 16.092255 -6.143891 -10.406757 -0.5409757 -9.559831 -5.0307646 5.363752 14.790797 10.051549 -2.5788646 16.401928 0.44744444 10.356304 -0.6046925 -11.878875 -3.5907874 -2.5492048 -13.912154 3.649937 1.06326 1.3115065 -2.580576 4.9279437 11.847439 5.428117 11.0027485 5.421362 6.6254387 -8.524315 0.7316507 0.100968696 -0.7267263 -6.083134 0.55467904 -13.313951 0.8503187 15.293597 3.3990405 3.2515059 2.6809127 -0.8604457 7.109399 -11.713753 3.448723 -0.32846084 -7.563303 4.408037 -1.9753847 4.433281 -6.3692555 9.055002 4.8313904 5.632133 -6.227047 0.21219246 1.1663828 12.67284 3.4083014 -1.7441231 0.8034526 2.1911814 13.622918 -8.499294 0.4860872 5.007412 10.400223 -2.9889672 -3.7330856 0.39564824 1.9986235 1.3541472 3.8618822 5.702913 5.988608 1.9021732 -5.5835 -2.0428352 -13.964706 6.2552457 -0.8288725 -2.4204795 6.830254 12.199703 -8.345202 1.725126 -15.849054 -4.9574885 1.1132654 6.2824316 -6.4179673 9.14022 8.134022 10.649688 18.577133 -0.3997166 1.366424 0.42312872 8.869549 -27.226362 14.065959 20.092777 -4.219301 13.283307 14.10841 -10.700247 -6.6820183 3.8872075 9.632307 -3.0124881 4.61506 0.47487825 17.856058 4.3957214 -6.635261 1.3494763 2.833833 5.878772 14.18202 -19.913774 -2.996115 13.122249 -10.461047 -0.723233 0.7293413 -1.9662762 -16.174768 2.8322694 -4.5724926 4.3537283 1.8668841 11.771037 20.446558 -3.6105812 -14.181442 9.422819 -3.3528595 -9.580777 11.750731 -1.2029212 3.4871497 15.084259 -4.3432393 9.636946 4.200621 12.12048 -0.48721418 7.135402 -0.014753789 2.4627247 19.26056 4.702401 -11.65743 -11.375942 3.1443093 3.470494 -6.666141 -3.1829429 10.165851 3.5327637 -9.283995 1.3156962 5.5181656 10.47449 7.049048 18.18716 0.5477215 -3.2896483 1.7401769 4.6066475 6.368841 8.1737 7.4013867 2.940805 -4.3028765 0.8715735 3.5082054 0.16660748 5.7477927 -5.64669 2.3581262 -4.3192844 4.87613 -0.20538653 -6.5446615 2.0384252 7.1804953 -11.175156 2.5298312 -2.9655037 -1.6129218 -6.0890794 10.265117 -4.901757 -4.5667806 12.934867 -8.452508 4.7783384 -22.08002 4.006703 -9.614885 -1.1016563 -6.0763125 6.770653 8.746548 4.3438807 -4.0788994 -9.232462 6.2607975 1.5505801 15.162482 -3.5104427 -10.372466 -4.905941 -2.7244494 -0.31918383 3.437169 -3.5715046 1.5657911 4.448864 -2.091451 1.4778607 -5.5629086 13.124834 9.960265 4.1999273 -1.7144067 2.2001448 4.232726 -5.180805 12.507572 -4.401527 -9.587594 -7.661715 7.2518964 -7.94963 -3.0883837 -6.674989 7.0376034 3.7550747 6.216718 -6.8744583 11.684768 -3.3651433 -8.130469 -2.7166617 3.636152 6.667397 0.48353422 14.862105 -1.2847568 -0.3994653 8.146025 -8.885762 -8.7821 4.890013 -5.268377 1.6765622 9.545744 9.896241 4.7423196 -6.971859 7.2862654 6.4847646 10.863593 4.821693 7.615532 -3.489934 6.113861 -7.2234435 1.8858359 4.1936917 3.519091 4.609917	(7Z,10Z,13Z,16Z)-docosatetraenoylcarnitine is an O-acylcarnitine having (7Z,10Z,13Z,16Z)-docosatetraenoyl as the acyl substituent. It has a role as a metabolite. It derives from a carnitine.
1734	3.2145057 8.155117 -1.7614319 -4.42951 -0.47106093 -5.9231896 -9.765325 0.4006358 -6.1431584 3.993418 6.042449 -3.6120863 0.6664926 6.281866 1.7390238 0.1276668 3.353728 0.33557326 -4.4130063 6.273321 -4.711355 0.72485185 -2.6370964 -5.881516 -2.12429 -1.9242847 -1.9400798 10.683399 -2.0466022 -4.119909 -0.99948794 -1.6077809 -0.9576082 2.5121298 2.2666998 1.1206915 1.7565205 3.297702 -0.9947242 -0.7716569 -5.75543 4.59944 6.360339 0.051440366 -3.1213026 -5.7234116 7.5663457 -5.155592 -1.5004559 1.4583524 7.2127385 -1.1924323 2.1184115 -1.6833655 -2.0080752 -0.24874128 -1.8098975 -0.62357163 -5.156306 1.2950622 0.34815922 -1.7547698 -1.2101583 7.659551 -0.2301566 4.9495845 -3.2361636 -2.6075912 0.025849149 2.2275853 -3.2620063 5.446187 -2.3780115 0.829405 -0.37170625 -2.2048938 -6.07698 8.893479 4.358833 7.1075263 0.47750095 -1.9413193 1.5543488 2.7010436 -2.969028 -5.335752 3.6338553 -4.079772 13.216706 -1.9284642 -0.75124365 -7.928108 -2.4292197 4.493054 -2.6899302 2.699001 -1.0217934 -1.1240053 -6.1597257 -0.44582736 -1.105253 -4.96349 -6.207306 -2.205314 1.7215211 3.261457 -4.0374002 -8.732283 -1.1541547 3.986208 -2.823941 -3.7119553 -2.441477 -1.1237994 5.535213 -3.9329014 1.7881498 2.5761726 1.6089118 3.4335985 -0.28684816 -0.29720727 -3.691115 -2.7647884 9.337563 -9.913773 6.970368 4.9224806 1.1559501 2.4404964 4.767179 -0.031931773 -8.964332 4.0899644 4.445755 3.142312 -0.9867058 -3.7369556 -0.7551652 2.7410805 -4.492387 1.5902401 0.44319296 2.055119 9.209369 -5.7903438 -0.63423765 3.671617 -5.310492 2.7354887 6.180752 -6.6869683 -9.003399 1.1825241 1.4607581 -0.10885385 0.93376356 0.88768965 3.3405442 -7.351271 -3.9681935 -0.49463058 -6.249228 -3.4006844 -1.9790695 -2.1980813 12.303196 4.089029 -3.4593694 -2.9261034 -0.16407637 -1.1370332 5.486421 3.5039089 1.9433917 -3.1113966 3.0370262 2.794642 -8.144011 -0.72171843 5.971108 4.248071 -5.9283986 -2.1113331 3.7571912 1.8154505 -6.608685 2.5536728 -1.4398143 2.1408374 8.64887 1.020846 1.9335501 -4.2625437 -4.908125 -4.024412 5.0855365 1.6984212 -0.327202 2.6420014 1.9078993 -8.670593 4.9661317 6.355877 4.474657 2.1637223 2.3023472 -0.24645987 5.3089175 7.3536897 -0.9045622 1.9521807 -1.2146034 0.85763025 2.0752141 3.2284584 -3.2795458 -0.5396483 0.16645879 -1.9325347 5.214679 -6.7960215 -5.4180045 -3.824144 -7.166206 -2.5428543 4.562051 -1.4294465 0.06251125 1.400135 4.5603313 8.2080555 4.5978947 -2.257534 0.04691667 3.4322548 -2.2508094 1.1301141 -0.8459749 -1.5231066 -2.1553817 -5.8443623 -3.1816413 0.0744388 -4.5338593 -2.403658 2.8719509 1.3590351 -5.889425 0.3142462 0.27322567 8.577549 3.7230868 -3.6547868 -3.548677 3.7438595 5.3137136 -5.177617 1.1986537 -3.7561686 -4.305934 0.5293338 -4.8688784 -0.035044782 -5.7360225 -3.275971 -5.1732745 0.20255801 3.3399842 4.5457654 0.990907 -4.2002287 2.04497 9.121129 10.791347 -7.3662024 0.056057304 0.9178938 -2.3818805 -3.9444783 -10.261375 -8.766298 -7.583408 6.1776075 2.0038638 -3.01 4.552891 -3.5699353 3.4727075 -1.3692305 3.1505995 1.130653 8.682798 -2.4548273 2.4319675 -9.230226 -0.2131474 -0.55834234 -0.070945024 5.556995	4-DAMP(1+) is a quaternary ammonium salt obtained by formal methylation of the tertiary amino function of 4-diphenylacetoxy-N-methylpiperidine. It has a role as a cholinergic antagonist and a muscarinic antagonist.
12296	-0.2794528 0.8700223 0.2717842 -2.2062347 -0.68155164 -1.3092892 -0.31667477 0.49448693 -1.1236658 1.0840869 0.90731204 -3.7358181 -0.8928805 1.0384088 -0.42936185 -0.9335197 -0.53643644 -1.1087477 -2.2626235 0.62411 -2.5045025 -1.3152306 -1.2603606 -2.6454604 -1.0491554 0.45719868 0.34386548 3.094524 -1.1765207 -1.7527194 0.7948303 -1.2993636 -1.4597918 1.8518233 3.0813975 1.4232342 -1.4097406 1.9628034 -1.7207714 1.0695415 -0.24388185 -1.6626203 -0.21362084 -0.947069 -2.9097135 -0.078023255 0.45218384 1.0090365 0.99709594 2.73294 0.98038936 0.18885414 1.0051332 0.8828255 0.24973038 -1.1017414 1.2095668 -0.29886547 -0.45057604 -1.8155066 -1.2268703 -2.7974017 1.895438 3.2531035 0.084662795 0.2498868 1.1957846 0.42701334 -0.23970266 -0.9343579 -0.34362197 1.3278092 -2.3723266 0.16575852 -1.0355377 -0.704315 -0.95414656 2.5176365 0.6450152 1.016247 -1.1224184 0.6350423 -0.8168987 1.4468119 0.8580097 -0.68604654 1.043461 0.27971843 3.912076 -1.2583435 -0.80329424 0.37312052 0.5876238 -0.6815007 -0.14950411 1.1183288 -0.5023108 1.3360144 -0.119510286 1.4432509 0.77004397 0.6109648 -1.2907218 -0.021131795 -0.8412757 0.7551741 -0.6491064 1.2675076 0.08707811 1.7114408 -1.7337714 -0.8126607 -2.342278 -0.92504287 0.18385717 -0.88980824 -0.016892742 1.4554076 0.44866726 2.875727 1.9188588 1.8474579 -1.4161874 1.0314075 -0.40754178 -2.826486 2.5237741 2.778608 -0.64372665 0.59484863 3.5548127 -1.5399663 -2.3244326 1.1381711 1.0944178 -0.38557917 0.25838903 1.0876715 4.4055295 0.4686666 -2.7878904 0.17336969 -0.52684987 1.4240137 2.1874666 -3.7714903 -1.5840626 1.9127649 -2.0798419 0.5955281 0.17908284 -1.0383102 -2.794032 1.8673229 -0.24229492 -0.51900715 0.8299339 2.0571454 3.0218053 -0.5796247 -1.9000549 0.2466151 -1.2155089 -2.3949456 0.6920351 0.0307957 2.1477737 1.5578806 -1.1241567 0.77411044 0.2675032 2.8470175 -0.20058785 0.56281567 -1.323259 -1.5160064 2.295394 2.7013137 -3.4460645 -4.0402327 0.41401467 -0.011790365 -1.0065904 0.80442756 1.4916788 0.82408166 -0.09675228 1.2803267 0.5993296 2.394875 1.0714744 3.0740435 -0.63769174 -0.2910757 0.34924334 0.062289372 0.72823495 1.5407337 0.96538293 0.7171258 -0.4797613 0.074215725 1.0938973 2.549737 0.10070181 -1.0083094 0.5028836 -0.2955026 0.4462963 0.5309204 0.008093495 -0.9490378 -0.86907285 -1.6902555 -0.80746657 0.05789897 -1.1730901 0.5039052 1.353428 -0.8516208 -1.0714611 0.18584314 -1.0743951 1.1756078 -3.7119942 -0.008110695 -0.99103695 1.2133241 -1.4811643 1.2632606 0.6713797 0.8010878 -1.4806515 -0.9853349 1.1526746 -0.5743986 1.7199831 0.014617886 -0.8198867 -0.18131745 -1.3623811 0.49145806 1.1206504 -0.46649253 1.7220869 0.95825166 -0.13059697 -0.3256905 -1.3827392 0.36218435 1.7637681 0.062266406 -0.041282892 0.9832673 0.47341248 -1.3062837 1.0640233 -0.89412713 -1.388986 0.4024204 0.25749183 -1.0031495 -0.93498945 0.28535473 1.5461553 1.196649 1.3924608 -0.41483465 1.5168353 -0.4729988 -0.24391821 -1.7642355 -0.41510165 0.44771576 2.3208194 1.6951534 0.8700845 0.15685093 0.868693 -1.0560308 -2.3407874 0.37074313 -0.7709146 0.19901915 2.9036407 -0.23639897 -0.80499744 0.013379127 1.9309622 1.5010448 1.8722212 1.0416828 2.08126 -1.9948157 -0.52622014 -3.469053 -0.31671765 0.14686054 0.39345297 1.427312	4-methylpentan-1-ol is a primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4. It has a role as a metabolite. It is a primary alcohol and an alkyl alcohol.
373677	-1.4147291 1.1782742 -4.8708634 -8.733022 -9.354526 -5.113602 -3.6318996 1.9771421 -1.0515633 5.943691 7.281396 -8.183372 4.707489 7.9681716 4.6464796 -5.8388004 5.4458404 -3.0728383 -15.589034 -4.856907 2.1911383 -9.093078 -4.3125873 -6.5906267 -2.6178071 -6.691501 2.9860435 15.5953455 -3.4258227 -5.785467 -0.48540214 -2.8854778 -0.3861546 1.6595926 8.105647 5.5399137 -0.99590534 3.6285632 1.4057772 -1.2820386 5.2396054 -0.7673969 -0.66495436 -12.231282 -4.6214323 -0.57307994 1.8575507 -0.25331742 0.8813559 8.128263 9.539813 -4.2250485 5.2280803 10.071137 2.4714065 1.6308106 -4.7527747 -4.2937193 -2.0129123 -6.555051 3.45823 -5.652986 -0.7281263 10.291014 -7.369225 3.8609674 7.3679943 1.4526815 2.443997 4.938135 4.7486286 2.7986565 -12.18799 -0.4446575 -2.770232 -1.8608526 -8.329373 6.843347 6.675643 3.1861556 -4.456457 -0.5312543 -4.0265856 6.693755 3.3667667 -2.370016 1.5793843 -5.249609 7.812928 -2.3325467 -2.7842553 -0.03564055 4.5228367 -0.12998956 -1.4257885 3.5482364 5.392907 2.3535006 -1.2900904 -2.4384117 4.254117 -7.5892024 -9.879039 -3.3468738 -0.053402677 2.808307 -0.8271688 -1.688941 0.700531 0.61676455 -2.7110312 -1.1302906 -10.0819435 -3.7343605 1.023269 -3.5811574 -0.27222902 2.816408 3.8896494 12.617376 4.2363667 0.5835502 6.0430737 3.351142 2.2426848 -11.877774 8.863033 6.58692 -2.0936887 5.556957 7.8331256 -1.1998982 -13.140593 4.337647 11.816253 1.4465028 -1.4879827 3.8525925 17.385582 11.604085 -8.356128 -3.11274 -6.6622186 6.1419997 6.774123 -18.60202 -3.604309 0.24301001 -11.069251 -0.6258857 -3.1478815 -1.9877721 -20.361021 8.359797 4.556457 -4.0525603 6.3510265 9.270123 7.8805356 -7.908628 -8.942692 4.4430585 0.58284044 -9.479431 2.1384013 -2.0340595 5.643131 9.026637 -7.7480545 -2.4554758 1.6391506 12.722852 1.583103 2.7243505 -7.204511 -4.3008237 10.154307 9.78139 -5.388884 -3.634997 0.6650814 -1.5412931 -10.639387 -2.8774514 5.0324774 -0.8052178 -10.319747 6.667632 0.4825607 1.9278513 3.0902774 10.206547 3.7112224 -2.3537927 0.9540889 -0.83304864 11.3763 -0.505701 2.1767938 5.1207886 -0.13595608 -4.1923075 2.2802603 7.793553 -2.66367 -1.3086591 5.8173814 -6.1786947 4.518813 0.6764705 -3.8427837 4.832921 0.27989873 -7.7399483 5.2093344 0.96887594 3.041184 2.1359332 4.235985 1.719278 0.01197578 3.1420963 -5.2512207 4.4414783 -9.815356 3.7369158 0.47594205 0.85456187 0.38375327 1.1678408 4.432867 4.435902 -1.6742184 -6.949371 3.6940222 0.3737403 -0.6778709 -5.434678 -4.553649 -8.970837 -1.64016 3.6668382 -1.8735082 -2.7022839 -1.8529539 -0.025133759 0.0025551375 1.5734886 -4.2654386 1.5972905 2.7915642 1.7299664 -0.9349799 2.2935574 0.45954502 -2.9153833 3.4035416 -3.2267177 2.3334343 -2.4055564 -1.7858579 -11.166966 -6.0232778 0.75537026 -3.4758682 8.105511 4.249571 6.5422215 2.9173472 -1.3891299 -0.27309147 -5.7674804 1.3351533 12.332265 1.6994278 0.9363638 1.4690392 9.260129 2.6673355 -2.697486 -15.8517 6.5686927 -6.747237 2.1730177 5.61653 -4.3057857 -1.9164596 2.8446288 11.30151 5.3588676 7.744574 3.6308 8.519533 0.82640165 -3.294001 -10.393471 3.1203406 1.9979174 3.4474313 5.453979	Colupulone is a beta-bitter acid in which the acyl group is specified as isobutanoyl. It is a conjugate acid of a colupulone(1-).
121225517	0.28748468 4.7771773 -1.5214272 -0.086315945 -0.59242404 -6.9189315 -0.42718068 3.3536246 5.936531 0.87855 2.6085052 -4.8011703 -1.5207081 9.118216 1.8357296 0.37978426 4.79131 -0.36679348 -13.257517 5.2569966 -3.2008438 -7.071638 -4.3107386 -3.4474223 -2.4214172 -1.6766005 0.55356723 6.1210465 -0.76139575 -3.2363915 -0.104684256 -1.1467495 3.6672094 5.113669 6.843731 2.0893226 -0.64057404 2.7522254 -1.4187168 -1.5874699 -2.2372913 1.1513231 0.7919415 -2.2103744 -1.7374861 0.7090585 1.7770058 1.5979347 1.4058167 4.9701476 4.0062575 -2.3734972 3.160026 2.965684 1.7302538 -1.1810602 -3.0643518 -1.1385258 -3.224872 -1.4638106 -0.36481428 -0.735255 0.6593075 3.5690472 -2.8613074 -0.9481391 0.987889 4.3448663 -0.40858477 -0.71335095 1.5030179 0.684542 -2.8584003 0.9644517 -0.9020027 -3.591003 -5.6068435 6.813465 3.969764 3.5093293 -2.6458085 -6.015875 0.86759394 2.4539523 -0.8726625 -1.6113276 3.7763705 0.6937237 5.4081435 -4.518067 -0.6577802 -0.75778675 0.38297647 1.0348393 -1.8336005 1.3513908 2.2066653 -0.0651692 -1.6682353 -1.4939356 1.0346868 -2.084786 -8.503238 -1.4712987 6.749283 1.0479717 0.30566186 -0.2975959 -0.76096976 2.29568 -4.1929054 -0.9630089 1.6468906 -1.4679078 7.2021117 -4.286726 -0.9866105 -0.51131517 4.956683 5.3844795 4.49263 0.1282428 -9.122396 -2.8145132 5.0893784 -6.526976 7.6561494 2.9407363 -3.0508988 4.73462 1.8861231 1.2509392 -8.577889 5.6235666 11.382345 2.2874308 4.5858426 -0.45282182 5.9430594 8.664869 -1.038878 -2.0478532 1.1650677 4.3851604 9.811269 -0.8554921 -4.0287194 7.748463 -6.081535 0.31872576 5.590367 1.8375939 -11.689312 -0.20321819 -1.4512864 1.3880193 9.349066 3.761352 4.0931864 -3.8252609 -5.9130816 -0.052676335 -8.015336 -1.7461014 1.7997878 -4.996793 13.375866 4.1425056 -4.76024 -3.3368871 1.1628977 1.9534912 5.2956514 -3.7739053 -0.009758353 -0.5219053 5.853564 3.9295433 0.5429327 4.335181 -1.6844723 -0.81244206 -4.442592 -0.10671659 3.4311826 -4.2610216 -0.17728479 -1.1861616 0.7691267 -1.3810647 5.340269 2.563398 0.6332384 0.22404836 -3.4072266 4.6401625 1.3993905 -2.1046147 -1.2638781 0.7774769 1.5805646 -3.835106 3.3664021 4.8440766 3.1221929 1.3313617 0.76962066 -3.4724445 2.2719026 2.9857829 2.7391653 2.4384615 -2.3655849 1.4825587 0.80715454 2.279354 0.73866916 1.6090991 -1.0631366 -3.5888383 -1.0438607 -5.7724614 -2.1776798 1.8141396 -4.331118 -4.956663 -1.3357455 -3.1945648 1.5758082 -3.289258 1.2367249 1.702921 1.5036093 2.5577013 -3.5034 -0.3060236 3.4341822 0.45745474 -2.0166814 -3.163218 -0.28176633 -5.827415 -4.0735292 -0.10281403 3.3088207 -0.022204772 2.442484 -0.8959213 -0.80181557 0.21451345 4.2380557 3.0321014 -0.4252899 1.8650115 0.32431573 2.1708872 1.1684501 -8.152972 -2.2231724 -0.40613782 -1.9525331 -3.9526777 -2.820548 1.8658733 -3.0189493 -1.4918369 2.2703993 0.93045485 2.5730774 0.84695023 3.16235 0.6723412 0.15186734 2.3585627 7.1156487 3.504941 2.8160233 -1.6696157 1.0102441 -0.14692394 -2.7449734 -3.7576783 -2.1459472 1.2348267 4.401598 -6.206711 -2.8544133 -1.4670525 5.55881 1.4076012 -0.42980945 -2.7301967 10.088569 -1.9506173 0.7641457 -6.2892914 0.541783 -1.3565542 2.51607 2.0218854	5,6-dihydroxy-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside having 5,6-dihydroxyuracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a 2'-deoxyuridine.
112025	-1.2825977 2.1373987 0.17555799 -1.2040552 -0.16150771 -5.1951575 -0.7033901 1.2228779 -0.23741779 1.7242709 3.1154983 -3.3415644 -2.677358 0.62887 1.33113 -1.6485262 -0.72208756 -0.9592497 -5.691001 2.9386785 -4.1737175 -2.7091746 -0.9534801 -2.395377 -0.7346099 -0.035771042 0.6847671 1.387087 -2.6876094 -1.4842339 -0.5433334 -1.3518718 -1.5169896 3.3167293 1.9569352 2.9042282 -1.4956448 3.5736735 -1.4761016 0.12756173 -1.2966537 -0.65777403 0.78739494 1.3216395 -2.917166 0.8662983 1.3696195 0.6809952 -1.2953076 4.7695622 0.99513257 2.3508236 2.5597866 1.0756388 0.0036813691 1.4213758 -0.58116215 2.195331 -1.1252967 -2.521161 1.2842875 -2.3156521 2.1161005 1.5397493 -2.029338 0.05492281 1.6219977 0.10579382 0.18012328 0.62467664 1.2162118 0.565213 -0.55019855 0.32577288 -1.5755609 -1.7585739 -1.9884429 3.3750176 2.1072268 3.1129832 -0.6076113 -1.5811888 -0.32312816 1.5542777 0.94430727 -1.4950454 -0.23801053 2.4659543 4.195425 0.24205314 0.101836815 -0.7900797 -1.8845719 0.86265093 0.6736385 1.3388515 1.9439752 -0.667915 -1.1119789 1.4495789 -0.6689123 0.8644594 -3.408865 -0.2691502 0.4012765 -0.40066582 -2.6780858 1.5953727 0.79692805 0.66033626 -4.8342853 -0.5471971 -0.19201629 -1.668776 1.6328973 -0.47031596 -0.8398935 2.0618715 -0.55260944 4.0867105 2.7176201 1.3708563 -3.9377863 -2.5430703 1.3763595 -1.1663898 3.3461592 1.4576852 -1.4517355 1.332252 2.3956027 -0.15594366 -1.1647826 2.490753 2.3056722 -1.213249 1.8870463 -0.7650125 4.043994 0.74770015 -3.7161798 -0.42040288 0.60127175 1.0181036 5.9502196 -2.5397696 -2.278923 3.4537234 -1.2795218 0.52254546 2.6180634 -1.7789702 -0.6511228 -0.46496415 -0.3805336 1.2152411 3.0182128 1.477092 3.4600365 -0.22374505 -1.7354559 -0.11365306 -2.5369847 0.17513493 1.5635303 -0.73565537 4.364279 -0.20710617 -2.0500348 0.8110767 2.0029736 2.551599 2.0269232 -0.913784 -1.219964 1.3383454 5.2629623 4.3563495 -1.9772706 -2.9303398 -0.9493639 2.043452 -2.9540222 1.1452197 1.493239 1.7221458 0.8549769 0.49437028 2.2206547 1.209504 2.3551433 4.005457 1.295107 1.4507194 -0.024917096 0.20158945 2.8833008 1.3641102 -0.39374602 -0.6248308 -1.1954608 -2.8810346 3.1638713 2.9964306 1.6959038 0.31294304 -0.9955403 0.16680811 0.96884704 2.7011452 -0.22588223 0.41997612 -0.8287151 -0.10123977 0.0013645291 0.66467947 -0.9049184 -0.9851927 0.366736 -2.2692697 -1.9327234 0.7980505 -1.1323023 2.6541424 -2.7821743 -2.4237325 -1.3762445 3.1477597 -0.2622678 1.8555552 0.26405272 2.818897 -0.39395255 0.38596132 0.6434588 -0.75245816 2.711671 0.57988614 -3.833364 -1.6344397 0.03608066 -0.9925158 0.23319691 -0.728023 2.0956235 1.2578663 0.7904134 -1.4739952 -1.556068 0.737431 1.7403114 2.3215578 0.4783374 1.1639569 -1.0522097 -1.9142525 1.6864719 -2.3645518 -0.8737882 0.48940414 0.9125836 -2.2687066 1.6729572 0.5471496 0.88430625 -1.6775911 1.7615846 0.39239168 2.0323458 -0.013479471 0.63929474 -0.5782818 -1.6482136 1.6071558 4.6462383 3.0456448 -0.3483469 -2.4998233 2.4408398 -1.0901092 -2.0797732 -0.41211277 -0.2057418 1.4448684 5.8837156 -2.8185787 1.2163725 0.6768885 4.416566 1.4287689 3.6234558 -2.4920146 4.3859305 -2.4180832 -0.58624446 -3.6749213 -1.3295342 0.15879077 3.67703 1.8007238	3-sulfopropanediol is an alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of propane-1,2-diol by a sulfonic acid group. It has a role as a metabolite. It is an alkanesulfonic acid and a member of propane-1,2-diols. It is a conjugate acid of a 3-sulfopropanediol(1-).
54712103	-0.20410512 3.9131873 -5.379032 1.3837394 -9.39697 -8.141388 -5.9554157 -1.2210604 1.2154546 10.685251 0.2913909 -3.2025766 1.769395 8.631508 1.3817546 0.73008347 10.252175 -0.40354005 -13.331955 4.913848 -4.2707877 -8.1496105 -3.7601385 -7.0134254 -7.648974 -0.5929351 2.612512 13.220674 -3.4523118 -5.9591875 -1.4539349 -0.79816794 1.3233047 10.286457 10.801375 1.7049246 -1.3232311 4.6608896 -3.5883436 0.9185176 -1.2711717 4.71324 4.1856914 -3.3571846 -2.8308783 -6.959837 2.5136194 -1.1442802 1.0499607 6.626378 8.386469 -5.2835155 8.867002 1.0563955 5.0391417 4.125739 -3.2685256 -0.81251067 -3.0204182 -2.637573 3.4302921 -4.1459327 -2.572768 12.419133 -4.699961 -1.3310194 4.8714595 8.11558 4.3894506 -2.9409564 -0.399981 10.283826 -12.001199 -0.47546226 1.1683456 -5.9435887 -10.683876 8.116594 5.9169865 6.6217995 -4.279654 -2.101731 2.2977655 9.0669365 2.926528 -7.06348 4.2329373 -3.1857886 11.548492 -5.6596265 -1.3063412 0.48881704 2.8518407 4.87229 -5.845347 4.2377 1.6289064 0.595489 -0.05322574 -4.8546996 4.3071437 -7.642154 -10.53438 -2.1579347 8.873118 2.772781 -3.3239417 -4.749887 -3.8817675 9.564352 -4.131439 -3.7538624 -5.3337092 -4.8324704 5.565941 -5.534987 1.873692 3.6502745 5.769523 5.191068 2.6405387 -0.8865522 -2.8844182 -3.1707404 6.4614286 -13.486431 16.474705 3.2428427 -4.2211614 10.978892 8.147403 -0.5491949 -12.02472 8.251309 13.203497 1.4574292 4.692268 5.4538517 8.51273 10.465311 -5.0499754 -2.5080829 -3.4188902 5.490285 9.218824 -7.60748 -5.4000573 7.8070745 -8.695404 1.9450632 -0.4038538 -3.1491976 -14.93505 4.7124176 1.8156768 -3.5198119 9.281082 5.241045 7.4664216 -6.98642 -11.47708 3.5983324 -7.2972183 -3.2534504 -3.125588 -4.171759 14.262772 11.985882 -11.618044 -4.2196064 -0.43511218 8.66404 4.144132 3.1995027 -1.4402559 -5.579967 4.969553 12.406286 -0.5112308 3.5218384 1.7620183 0.53830034 -6.6798115 -2.6518493 3.3645027 -7.292945 -7.8301 2.6196043 3.569513 1.4733386 6.067183 6.1218624 3.99232 -1.7266623 2.3525424 4.079783 8.287944 -1.79209 2.0877895 6.537252 1.15152 -3.8872752 4.6888065 9.298649 0.49618384 2.3325226 3.3455257 -4.609599 3.625766 3.4274457 4.6251087 2.4384353 1.5907558 -3.7789018 4.4740744 4.748453 -0.32252344 -0.6400608 -0.14462486 -2.400788 2.6841705 -7.01396 -2.9078991 2.1263063 -10.058372 -5.8021 -3.3101287 0.5206643 -1.0819825 0.43705118 5.2999554 4.7838426 3.1252954 -1.6188796 -0.047847956 2.2565982 3.5259547 -1.258786 -4.29437 -6.744897 -2.2261567 -1.8814275 -3.359463 0.0674476 -3.4408753 -2.861677 0.60605234 0.2913922 -4.9290514 -6.111605 8.10726 4.5753846 -2.6015394 4.5598226 0.37914044 4.1714497 5.891071 -7.7885385 -0.91245484 1.7172122 -5.402007 -1.8039527 -9.075755 -3.7585752 -8.625624 -0.72307646 2.6935062 -1.1494014 4.6940136 2.3885305 -1.0846395 -5.3868237 0.15568969 4.811538 5.561523 -4.9105935 -0.82716733 0.52415866 -2.460624 -4.629092 -14.6888685 -0.65592676 -5.003335 3.1702712 2.621075 -7.9190044 -5.7113237 -1.3385432 8.917378 4.9632764 2.1805067 -4.032605 13.164137 -3.2453198 -3.0313563 -11.833445 4.650572 0.43289527 1.5997279 5.5344586	Sch 213766 is a pyrrolidinone derivative that is the methyl ester of sch 210972. Isolated from fungal fermentation broth of Chaetomium globosum, it exhibits inhibitory activity against chemokine receptor CCR-5. It has a role as a chemokine receptor 5 antagonist and a Chaetomium metabolite. It is a carbobicyclic compound, an enol, a tertiary alcohol, a carboxylic ester, a member of pyrrolidin-2-ones and a member of octahydronaphthalenes. It derives from a sch 210972.
46878415	5.474224 13.028024 0.6172886 -1.5738145 0.08300269 -14.895874 0.35893852 7.740113 12.049283 3.90444 6.956082 -7.3451314 -4.5353403 14.390306 2.3694973 -3.6861184 6.990234 -1.7396743 -23.717043 10.329536 -8.045667 -15.108207 -12.023357 -2.9783838 -10.838524 1.0703846 -0.90266883 10.66414 -2.5670934 -9.6249075 0.043213937 -1.4380685 3.017118 8.532172 15.557038 2.025253 0.35541704 10.139586 -4.7765365 -3.0813081 -7.7932415 5.4454327 1.5884088 -6.905943 -6.5826178 1.6065804 2.8872306 1.3415064 0.33434957 4.819764 11.5563965 -7.012799 6.8333855 3.8252132 10.081453 -2.2182217 -4.760568 -0.3563475 -9.19006 -3.0739818 4.1865654 -3.490984 2.4248137 9.859635 -4.054515 -0.26252183 2.937173 5.743168 4.193635 -5.086028 0.64678824 4.605514 -12.028065 3.8630977 0.8094487 -2.2003171 -13.419254 9.9850645 4.37378 5.846618 -5.648231 -8.320073 0.5192143 3.4949086 -2.1452124 -3.0332472 11.5487385 3.91194 10.089975 -6.830304 -1.9933046 1.4906611 1.3655783 0.5003638 -7.2069297 2.4032404 9.380133 0.38618544 2.5569806 -1.4250957 5.727134 -0.21168235 -13.167115 -1.0586252 7.139822 0.7926995 2.3041558 -5.8005204 1.1325922 10.543638 -9.31433 0.15370348 1.1709758 -1.487041 15.695458 -3.2281802 -1.0369949 -2.3526444 9.479916 6.50442 10.285088 0.90965855 -17.897953 -2.4113774 8.064017 -18.078966 16.127449 8.069867 -2.7641068 11.548513 3.8456745 2.1373408 -15.180821 12.464178 21.314318 3.7378123 12.407267 1.1677936 14.488237 14.878681 -0.60757965 -2.9205236 -0.99427587 5.2025104 18.527187 -7.509403 -4.8813605 18.296604 -11.76624 0.34283304 8.7789135 4.9645166 -18.881855 -1.6432208 -1.492576 4.868175 14.793184 11.843415 11.350258 -6.579827 -10.2574 1.1935498 -16.609138 -2.7652922 3.4523914 -7.7553864 22.860863 7.2741065 -13.55531 -2.724011 7.496077 9.255311 8.332456 -5.5369835 -3.0104153 -3.6888878 14.197526 8.281187 5.0005784 3.404274 -6.77361 2.3128922 -8.0711155 -1.3528664 4.189711 -4.270188 -0.4799186 -1.8684599 1.2754626 -3.1729379 7.9602838 8.164273 1.4581516 -0.09010343 -2.9118495 4.8594728 3.5079708 -4.100308 -3.9089758 2.4252691 -3.562381 -5.598695 5.972638 12.575669 8.261143 3.817158 1.1726017 -3.1398506 6.0662937 10.044906 3.711465 -0.5330299 -6.194912 0.3919689 -3.6047997 4.087401 1.2193553 4.9968004 5.4380174 -3.0264194 -4.37529 -8.667236 -3.7770913 3.943267 -6.6831217 -10.668702 -5.3679776 -3.0056798 2.7804604 -2.6327627 0.78798264 5.6694827 1.6700753 1.2708948 -4.178335 -1.6149132 9.746613 -1.6399401 -6.573683 -5.9944215 1.4959133 -5.226008 -5.7973037 -2.614144 7.552531 -1.6626456 1.8577989 -1.817029 -0.7659278 -2.677647 4.969689 4.339643 -0.31036782 3.133614 2.3491464 7.976264 -0.19619483 -12.646663 -3.6852968 1.0967375 -4.8087835 -3.0189493 -1.9573222 0.2813736 1.5403162 -4.5697446 2.5208771 0.18064074 2.9767592 -2.815293 2.8393455 2.5407863 3.4127488 -3.1608183 13.333286 7.7003136 2.5774486 -7.169461 1.3083744 3.6939316 1.2562548 -8.354277 -6.1220946 1.8034992 6.332878 -10.872826 -5.102278 -4.924389 8.268147 1.452016 1.8734949 -5.442117 17.010527 -4.817183 1.0205942 -11.674683 -4.701548 0.6898699 4.0896006 7.145309	DTDP-L-dihydrostreptose(2-) is dianion of dTDP-L-dihydrostreptose arising from deprotonation of both free diphosphate OH groups. It is a conjugate base of a dTDP-L-dihydrostreptose.
92136181	8.82831 10.520021 4.639352 -26.16123 8.644517 -15.874285 -8.653439 21.460665 -21.989756 11.450252 17.947903 -38.802074 2.1615663 -10.037896 -8.831753 -12.39198 -10.83661 20.227665 -32.163868 -3.178524 -22.997614 -14.293873 -1.3719995 -51.5428 -10.096068 36.03138 1.3807843 33.271572 -20.816236 -17.631012 6.56588 -18.229515 -3.6160376 21.973814 24.743256 19.93035 -26.086815 53.17464 -12.753955 27.048153 -10.094031 -36.8991 -2.664469 -6.5269814 -36.081028 -3.9351318 -12.076433 11.556969 -1.724241 26.590942 24.289474 12.641648 19.700066 20.464497 18.693863 -27.604727 7.4445696 -3.279114 3.2921302 -11.117422 -9.372713 -43.006733 3.6471944 50.435154 26.456738 -1.3723879 -3.3765256 -2.763476 10.51214 -10.762459 -3.822434 -8.039407 -15.32637 23.323462 -5.732314 0.18047847 -1.7140446 22.921686 3.9923933 5.24528 -28.326889 -6.6846857 2.6362782 27.211832 9.213048 -4.022537 15.621516 9.794111 48.340073 -22.40254 11.529436 25.666458 22.338175 -7.319118 3.1806445 -1.2742945 1.206345 -0.1360141 18.783962 30.612694 20.887877 19.757053 -19.856527 -3.1485524 -30.324003 21.683697 4.8324895 8.559715 13.568596 37.820717 -17.309225 21.569008 -30.417412 -4.6930785 7.6441073 -6.589652 -2.8989172 15.098873 24.617886 37.33234 42.813988 19.13324 -30.60286 -1.2809584 12.837977 -54.05204 26.06184 40.3315 3.611885 19.443583 45.309166 -28.147875 -14.62696 15.26203 23.89655 -11.179302 20.538319 13.830254 49.476517 -8.360613 -28.7876 5.053378 2.6307383 19.149664 40.360256 -54.25911 -19.703852 39.262653 -27.682495 5.7165804 10.51985 -1.1834927 -24.761435 11.164549 -20.121962 14.2423115 23.640322 38.351944 53.021168 0.4380954 -35.634056 8.248954 -22.412306 -30.012444 26.789179 6.969583 21.398113 36.68028 -15.378164 27.556273 12.44558 33.835667 -7.7830787 2.6541207 -11.444665 -5.5109434 49.553104 21.551216 -51.46258 -53.90279 5.5177364 5.818837 -17.101965 5.8420515 29.78845 17.726595 -6.2753654 1.7750297 24.514612 37.84546 7.73743 47.01612 -13.947735 -4.3703084 -2.8707802 6.754583 -0.7585417 27.365881 21.50405 5.8910956 -26.11427 -1.9099548 13.943992 12.527667 8.725451 -34.291542 2.7768435 1.7799532 -0.65669405 0.9060587 -13.609216 -5.754843 20.130648 -35.331333 0.20985293 -4.261352 -29.967888 -5.311105 31.865395 -16.936342 -12.212696 17.56186 -19.084349 16.679108 -69.85903 6.8954253 -20.562824 0.51430213 -27.342937 32.864822 -0.8604741 6.927292 -23.294634 -15.242657 3.0658565 0.31711686 41.497833 3.2896516 -14.86964 6.2012196 -6.9047165 -14.635781 12.668712 -8.5271225 12.999885 14.438121 9.699838 -13.032709 -15.870347 26.075537 21.723124 -4.5393076 -5.8254976 13.009177 3.553122 -9.599089 20.801771 -30.757448 -28.596727 -13.767093 3.3431952 -21.44984 -1.8097205 -15.062125 19.793314 0.14211193 2.1378596 -28.976583 29.223883 -12.354102 -21.581575 -18.002071 0.7437308 6.7601676 4.394705 38.93364 -16.256443 -18.53581 27.176254 -19.249165 -22.012346 -8.018429 -13.229955 -9.136012 34.228527 13.220888 3.850063 -0.5327312 25.029205 21.816505 28.699453 7.6820498 23.154333 -2.052612 10.222359 -30.598803 22.824944 -4.7557154 16.325108 22.323822	(2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid is a C85 alpha-mycolic acid produced by Mycobacterium tuberculosis having a C58 meromycolic chain with one cis cyclopropyl function, one methoxy function and one methyl subsituent, and a saturated C24 alpha-branch. It has a role as a bacterial metabolite and an allergen. It is a mycolic acid and a hydroxy fatty acid.
57336745	-2.6471384 11.668979 -7.1167994 -4.8676915 0.42576164 -11.0575485 -20.205334 4.9377756 -5.788624 5.454998 15.586992 -15.744393 -0.7344187 22.886889 2.6335938 -0.25758877 13.108182 1.4957693 -20.5867 12.268559 -14.826698 0.960578 -0.8789127 -15.031416 -5.8600273 -2.3201663 1.3587229 17.471355 -5.7186465 -6.581672 -2.113103 2.307407 8.873737 12.457894 2.078603 7.243515 10.761076 3.302215 0.22263402 -2.2351665 -5.267961 4.4736886 0.6251426 -6.761411 -6.5001664 -2.9219885 14.706512 -10.710575 2.0103936 0.1292631 11.175618 1.7919862 5.7981524 3.4522395 -5.646177 1.8984296 -4.4327574 -7.8087087 -11.700414 -6.9244275 3.4962316 -0.02819309 -1.5488487 5.3856063 -3.3944361 1.8420038 0.18690443 5.2904634 3.2482114 3.2256763 0.9630816 5.2465353 -3.888633 -1.8334968 -5.189285 -4.146036 -7.969423 14.176676 19.450712 12.944604 4.472129 -10.038056 1.4784623 6.015461 1.9967588 -5.078275 -0.41993392 -1.0761234 19.945807 -9.008731 -9.4340515 -15.621124 2.4338756 1.1395226 -2.1312816 6.7304964 0.5078906 -3.386087 -11.695419 5.509145 -1.3679314 -9.58034 -8.80919 -3.6814427 4.713951 4.4083366 1.1902032 -4.494969 -1.0059911 10.952736 -6.614716 -5.13278 -7.23793 -8.937509 13.544921 -10.265133 -1.3345945 7.250095 7.3522077 11.2366495 7.590083 -8.045228 -12.128758 -3.1580162 13.51531 -13.084068 19.347897 14.163172 -0.47953 8.637424 8.191957 -2.2692363 -23.495476 10.289255 19.49155 8.520859 0.89117736 -8.045214 7.604812 13.740342 -2.269247 -0.4969312 4.651971 13.025952 18.547834 -16.484688 -10.240982 11.512834 -12.300719 3.0911555 11.851541 -9.583015 -18.860758 4.032825 -5.4550033 -3.5807822 7.4626803 6.8757763 6.77281 -13.021299 -4.1438904 -1.3568442 -14.863373 -4.982029 5.433995 -13.623069 23.154753 7.918116 -6.5877895 -7.011808 -4.00104 -0.97935843 17.927485 -3.3002524 9.765787 -7.4441648 9.113508 2.673119 -6.6065073 5.60012 16.198683 -1.9796993 -7.740058 -5.169848 14.756016 -3.5646977 -13.941564 8.12081 -1.8251104 2.7900352 24.421099 -1.3251405 3.2617462 -8.8525505 -7.4770126 -1.514137 3.7968946 -6.3244815 -1.8742008 2.107417 9.728497 -9.172586 1.5613476 3.1255202 -0.4422203 9.386459 1.3271903 -8.184138 14.152776 7.221925 -1.3184557 13.221307 6.125726 11.27073 14.78295 6.0503545 -1.9778556 4.5849977 -9.317304 -3.6713004 10.047413 -19.573523 -17.237566 -11.394726 -13.968954 -0.38618776 9.624363 -7.3293014 3.93061 -6.1914835 1.6051877 19.888361 3.994594 -6.8797607 -3.7251663 2.988582 -3.8618371 3.57342 1.5532284 -1.9403131 1.7594 -15.170699 -12.263716 4.3654737 -2.0034792 -2.6493015 11.631756 5.58439 -12.372453 2.856713 9.9731455 14.416454 15.99145 -1.674305 -15.2513895 2.4290755 10.122116 -12.592579 1.7904344 -15.243458 -4.90748 -4.6985736 -14.094521 8.570087 -17.132109 -2.2179456 -2.237584 -0.45923898 2.4858298 6.9251823 6.524316 -3.850241 4.3457713 15.914015 24.26825 -9.566822 3.1790214 4.9481254 -6.034716 -4.4439597 -19.236177 -6.351266 -13.313615 12.239398 6.270392 -5.8631907 2.7625942 -6.539958 4.052295 0.21538904 5.205867 0.58441114 16.379318 -10.280651 4.3299265 -11.923578 0.54609215 7.236136 2.9863904 8.298997	BGT226 is the maleate salt of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. A dual PI3K/mTOR inhibitor. It has a role as an antineoplastic agent, a mTOR inhibitor and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It contains a BGT226(1+).
172502	-0.03750606 15.003292 1.1421775 0.362534 0.9235041 -24.327183 1.753263 7.460411 13.044745 6.351318 3.7239585 -8.498218 -5.515351 12.091176 3.188988 -3.6694233 7.7725706 -4.9552345 -27.761684 15.424126 -10.363977 -17.157877 -15.55296 -8.089468 -12.042645 -0.47916305 1.6689461 11.544711 -1.9247131 -9.910759 -0.3569288 -1.2142026 4.5223975 10.338854 18.767237 3.0768726 -0.118258655 11.758374 1.2712215 -1.2069477 -9.55493 8.692129 -1.6592193 -3.5310965 -9.860187 -0.6686666 2.5833416 4.459565 -0.9880666 13.796398 15.640308 -4.3047204 9.357353 6.6545367 16.210808 -3.5676522 -4.5414724 2.9376113 -7.847597 -4.608814 4.242271 -6.788333 4.7575235 10.472998 -8.860337 4.337578 4.8580885 3.8563004 5.7022643 -4.0208855 4.321692 8.29543 -16.290607 5.996219 -1.2894346 -4.345418 -21.550446 12.777278 2.3021064 6.040131 -9.819048 -11.125209 -2.4895022 4.2824817 1.8462955 -4.4281416 11.588321 5.497961 11.4454775 -6.295498 -3.135505 -1.2843186 3.9276798 6.4216814 -6.468359 -2.377388 13.056523 -2.9554563 1.4655734 -3.6134079 9.84928 2.0413485 -18.491629 -3.5228279 6.471485 0.17859386 0.30190647 -2.2946966 2.82416 12.826346 -10.069009 -1.2436563 -2.2627432 -0.92048544 15.839412 -7.033372 -2.0597796 2.3972805 12.899874 9.50408 11.222453 0.83873415 -19.321629 -4.655392 9.376968 -19.613123 23.020632 12.152719 -7.674704 14.127086 5.0958257 5.6655674 -19.192904 18.864346 28.051373 3.609817 9.278069 -0.6050205 21.448025 17.284681 -3.1192038 -2.9685442 2.1929681 9.403818 27.77045 -12.197998 -5.6512733 22.08403 -16.230202 3.1843457 12.267081 3.208517 -21.485495 2.5600529 0.95304465 6.660182 21.919617 15.0057125 20.599838 -8.165404 -17.686497 1.7191794 -17.895002 -3.9113235 4.827139 -9.37383 33.09335 9.731547 -15.287929 -2.036521 8.5268345 11.034613 12.265266 -4.35839 -1.9541856 -3.5877004 20.378794 12.0174265 1.9981861 2.069481 -5.5706987 0.28416836 -11.038786 -1.187961 7.364699 -4.7814 -1.5624279 -6.987001 3.6611907 -4.762787 13.173476 7.9305687 6.190324 1.2889467 -3.1410205 8.635399 6.758646 -2.3963497 -3.0618684 1.2374876 -6.701963 -7.559372 8.728134 15.876833 7.1199884 2.9792016 2.19679 -3.1846707 6.327512 11.967484 4.956276 -0.037846237 -6.1205006 0.35821056 -1.790601 8.257134 -3.4639664 2.6308372 10.22694 -4.7829366 -4.693114 -5.473576 -5.9834127 8.684806 -9.348197 -10.048982 -10.076474 2.7020657 2.7681985 0.7096469 0.90929365 7.1634936 0.72258925 0.94604903 -4.3522916 -0.4683738 12.957815 -2.3492246 -12.428711 -7.384006 1.2164335 -3.0040388 -3.865172 -4.737588 9.23576 -2.7866464 1.1895329 -7.2628875 -3.3776984 -2.8562636 8.568233 6.5162477 -1.9395705 4.377276 3.499394 10.522765 0.19894376 -18.097393 -5.5668397 2.735346 -6.410653 -6.965678 -1.5952673 -3.062846 0.2523448 -4.8097057 6.5427628 3.9727423 7.0032597 -3.7639422 0.8085126 3.640143 5.4140844 -1.6454068 17.564516 11.291436 -1.600526 -10.284404 3.5028424 5.2926927 -1.2208682 -6.9036384 -3.7072506 0.99470216 8.115528 -13.114678 -3.6649983 -7.113413 10.668702 0.9647763 6.504796 -8.917798 19.336319 -5.1862593 3.215508 -14.950708 -5.2746215 -1.4973364 8.085577 7.950593	UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine is a UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine in which the anomeric centre of the glucosamine fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-3-O-(1-carboxylatovinyl)-alpha-D-glucosamine(3-).
49859705	8.218681 19.802767 6.1562777 -11.173134 6.6604333 -25.348026 -4.46355 18.220015 3.4884813 13.794067 17.64491 -18.010614 -2.151543 6.3337407 4.2263412 -12.557264 3.1090486 0.41205317 -33.11346 10.806116 -24.326183 -19.140997 -18.964865 -21.52179 -17.57831 10.772483 4.4087977 20.770517 -10.693424 -16.782133 -0.38596717 -4.8454504 1.3289596 17.948214 21.643944 10.369135 0.930503 23.965624 -2.5256748 8.474728 -14.248609 -4.9672465 -4.0463047 -9.222094 -22.253378 0.33989358 7.2564907 1.0776412 -3.841951 10.456284 25.020636 -0.011987239 15.824859 12.738988 20.220627 -8.83801 4.423485 -3.232881 -9.067554 -13.371861 4.303047 -17.07603 9.944428 18.477913 -0.42094764 -0.383078 8.074298 1.86507 5.9842396 0.41972736 -0.14783688 7.759717 -21.806978 9.102322 -3.482769 1.6567982 -18.784052 9.416282 6.721923 7.22841 -11.367609 -10.960651 -2.0324674 10.136679 3.7775154 -3.1091337 14.349342 9.882503 21.214407 -10.815972 -3.991467 2.3588536 8.215877 2.0599809 -7.70994 0.9474416 14.907484 -0.9070754 7.0038843 7.6527414 11.696239 10.512052 -12.135288 -1.392853 -6.6974006 -1.0063721 0.9224737 -1.3428516 9.252593 25.216265 -20.27418 -2.756958 -15.560744 -2.58211 15.36107 -0.38922465 -2.4362972 1.3813746 15.865775 17.411798 23.777014 -0.4164623 -27.72534 0.09989177 11.98942 -29.217878 30.9307 20.528738 -0.8915858 21.751137 19.113743 -4.2449584 -18.79976 19.270063 25.663147 0.23499662 9.9195385 1.6358248 32.158417 13.66556 -4.4399953 -5.8247094 3.7091062 18.831444 30.678455 -29.125092 -6.7190895 30.101427 -25.33695 2.8711705 15.57874 0.60236657 -25.556694 3.4490347 -7.47433 5.1606674 19.22525 24.412247 27.676851 -10.353516 -16.703102 3.8171477 -22.4074 -14.863904 11.749345 -11.293301 28.278765 15.624035 -19.863008 1.6943192 7.8868494 16.203697 9.464928 -6.56421 -0.0708435 -8.9351845 28.165535 12.501095 -6.098265 -13.545557 3.1831172 0.20010448 -8.38876 -2.2149892 14.706108 2.8944473 -4.103872 -1.443134 5.835149 5.425163 15.604765 18.66997 0.0810983 -4.0571475 -8.195894 3.9972746 2.4745212 0.5180457 -0.38090962 -0.90710396 -12.432083 -10.927644 12.539041 19.630589 3.0295115 -0.1780921 3.891975 -2.486719 13.422972 13.194763 0.7507301 1.3466014 0.9869218 -0.74590975 -1.459586 10.017478 -7.764903 7.147518 16.622683 -1.503933 -4.0814743 -6.507613 -11.297492 8.406464 -24.827919 -9.662718 -5.484083 0.31467998 -3.1237996 2.3610194 -1.6790578 14.180195 -9.254096 -8.929471 3.1519089 1.6005741 23.025137 -4.5411634 -2.7019987 -3.4575393 6.0824156 -0.8248575 0.61361706 -8.339662 14.491915 0.79564637 4.2767673 -7.164564 -5.402809 1.6536945 16.367336 6.7753224 5.2862163 1.2531874 -2.504533 6.741779 7.1311207 -21.729113 -7.8298745 -5.3600235 -0.07309489 -10.231307 -2.8861911 -4.428734 9.761071 -3.3135097 5.4910026 0.71720654 12.911514 -7.686726 -2.6083744 3.5835023 14.462572 0.86753863 22.828545 9.187722 -1.3363948 -14.208998 3.3429816 0.8046487 -0.9930986 -7.4547644 -10.834911 -0.5669585 17.840225 -6.6913037 -0.6852565 -7.3209734 10.715658 -2.1163406 21.090052 2.5874047 17.086576 -7.2781577 4.640006 -20.845608 -0.96275413 8.743449 7.538573 10.143356	Isopentadecanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isopentadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an isopentadecanoyl-CoA.
22584	-2.0694144 3.24013 -3.543755 -0.5524042 3.1659641 -7.8546963 -5.442032 1.2826468 -0.40592235 1.1147585 4.447859 -6.153926 -1.9935399 3.417992 3.3424647 -1.4602026 1.0274762 -1.6275827 -10.610355 3.838884 -5.042783 -3.6930153 -0.057357028 -2.9686995 0.84807265 -0.16212752 -2.153594 3.2739558 -2.3555975 -3.1207755 -1.8177032 -0.5314267 3.3541522 6.0229354 0.7883895 4.591386 -1.069515 2.8844292 0.9498553 -1.9016347 -2.6566498 0.5880529 1.8221831 -0.88395846 -3.443523 -0.41644484 4.9462366 -3.3960707 -1.1688056 4.4655347 1.9528425 1.7456859 4.629788 1.9128458 -1.2633938 3.5978749 -4.525497 -1.3662139 -3.5290341 -3.2517505 1.8949891 -0.14089052 1.5096048 0.5812382 -4.4568152 1.169932 1.3330804 3.33367 -1.9500282 3.4845018 2.6833763 1.0854074 -1.2149786 -1.258514 -1.7887459 -2.2386107 -2.9202914 5.1911592 6.864253 6.795718 2.7318225 -3.8850932 -1.159972 1.4945412 -0.5197992 -1.4692999 -1.8067166 1.5349901 4.9090734 -0.71016926 -1.0124888 -4.0105686 -2.2718687 1.8242948 0.74890274 1.1390655 2.4625463 -1.2247983 -4.4583974 1.009226 -1.85855 -0.9808332 -5.04875 0.6213382 2.687499 0.21056561 -0.08391082 -1.5404998 2.4544826 -0.23479043 -6.6608534 -1.8394123 -0.2713554 -2.6682622 5.160573 -1.4184273 3.281938 1.9888095 -0.72536117 5.7642894 3.1543381 -2.5862935 -5.727902 -3.1781552 3.7674317 -1.0691217 5.148412 1.2505591 -1.1706389 1.8550158 2.5996683 -0.087220676 -3.1010928 4.084603 4.403315 1.0461252 1.211591 -2.4799168 2.2890794 2.6526058 -0.84575844 -1.1532546 0.6814968 -0.27727926 7.619544 -3.0087142 -3.6597028 4.2120485 -4.301204 -0.08137201 6.8353586 -3.7971144 -3.195057 -1.3898109 -1.8280706 1.8361013 5.2302756 -0.9182273 0.30134195 -3.5340457 0.6055182 -1.8089125 -4.364057 0.1421197 3.4098208 -3.2418609 8.706165 2.2872944 -2.4184675 -2.8821325 0.8511233 0.074684314 6.2088976 -1.3453362 2.160064 -0.18041131 4.673113 0.8090517 -1.1968434 -0.102326736 1.3275628 1.6514713 -3.197452 -3.0641508 4.422989 2.330381 -2.4169788 0.60905474 1.9619476 0.158352 6.9457226 1.2891413 1.369535 1.1170907 -4.0127387 -1.5104719 2.9010956 -1.2870733 -1.4311264 -2.7904356 -0.516343 -8.032267 4.1642675 2.2470233 1.3137162 1.9200636 -0.5588894 -1.0935181 4.6395526 2.5439034 -3.7304585 5.595565 0.7186537 2.719311 3.0917532 1.5815262 -0.1866556 1.5280994 -3.0838063 -2.845856 0.20892946 -7.192073 -5.160892 0.6926033 -2.8453715 -2.861068 2.0455163 -2.620485 2.3603268 -1.6728418 2.4696155 7.944377 0.46437356 1.2155782 -1.9342785 1.482837 2.233917 0.3350833 -1.0708781 -0.18871422 0.3060784 -3.8601406 -1.3922362 3.1867476 -2.398689 -1.4710221 4.514824 -1.6273029 -1.8879654 0.19115049 0.72766185 4.0387325 2.0793965 0.7275523 -2.9409528 0.47424674 2.2692323 -3.7406425 0.7585754 -3.6940038 0.54387474 -1.5728554 -0.7793489 4.1135798 -2.2027173 -3.2542238 0.19073866 2.536815 0.093033835 4.5296245 1.1945168 -0.84777486 0.7596581 5.05823 7.4678445 -2.5699399 2.8476238 0.85270405 1.1903055 -0.8799472 -4.1954365 -4.6354957 -0.9163889 5.1216545 4.589552 -4.1113195 4.463404 -0.5115402 3.2602308 -1.3525963 4.09901 -1.915624 4.2721443 -3.1669087 0.88585174 -3.0189018 0.8024332 1.7315451 1.3313843 1.2564696	2-chloro-1,4-phenylenediamine sulfate is an arylammonium sulfate salt obtained by combining 2-chloro-1,4-phenylenediamine with one molar equivalent of sulfuric acid. It has a role as a dye. It contains a 2-chloro-1,4-phenylenediaminium.
23421206	0.5685477 7.3126745 0.82306886 0.10871306 0.9217762 -12.005503 -1.1965857 5.343394 6.7941484 1.8774195 3.7048948 -5.6517034 -3.795844 8.97596 0.7008735 -3.3527076 2.188984 -0.99218 -13.899922 6.871118 -6.8797617 -6.9497175 -7.8830256 -3.423076 -5.29715 -0.5332186 -0.774617 4.3592706 -1.8416415 -5.2451687 -0.7562598 -1.5426121 2.713842 3.9336636 8.975675 2.0094585 1.1952775 4.5990434 -0.6593072 -1.179932 -4.5342603 2.5117846 -0.70166624 -2.4158666 -4.511359 0.8842273 2.4168332 1.9559623 -0.84894514 4.1916814 8.634405 -2.2003222 4.5283966 3.0574212 5.4519277 -2.912805 -1.9823357 -2.463613 -5.390348 -1.7522517 1.4539748 -2.058213 1.7400237 2.8893235 -2.3724148 1.7440677 1.5994618 3.4026518 1.9110479 -2.9863403 1.5993103 3.0680454 -5.226196 1.9515297 -1.5571635 -1.9794787 -8.622378 6.0249853 1.8157336 2.9586356 -2.275148 -7.1002154 0.16727066 0.975386 -0.645841 -1.065169 7.3413997 4.167551 5.1907344 -3.5959523 -1.2554207 -1.6850569 1.415716 0.6828797 -3.443364 -0.44003102 5.2857547 -0.27123362 0.0011798292 -1.0079718 2.006153 1.6047785 -8.467712 -1.3435843 3.469162 -0.6336291 2.1829681 -1.4680066 1.8337466 5.7340403 -5.8428693 -2.224904 -0.34232494 -1.1728213 9.427892 -2.0210621 -0.24871868 -1.5146155 6.8272457 4.974636 7.6108174 -0.93163913 -12.217749 -2.263358 5.4210587 -8.963384 10.707958 5.974646 -0.917179 7.0017953 3.1419363 1.7692409 -7.9389544 7.935986 13.362792 2.7890127 6.528328 -0.5712409 8.337212 8.853405 0.09879708 -1.7265406 2.7267866 4.701042 13.587616 -3.2441099 -1.995385 11.024033 -6.5781465 0.64197946 7.6435657 1.5912368 -11.851721 -1.9090816 -0.15726683 3.0241437 10.096259 5.498688 8.042559 -4.021492 -5.7485905 1.1869707 -9.754121 -2.9194174 3.2355409 -6.069972 15.387384 3.4209247 -7.833723 -1.4135807 4.1257415 3.911689 6.1728573 -4.2633343 0.30296516 -2.3702514 7.8459826 3.6281343 3.6637006 2.2837503 -2.6248 1.1106404 -4.8171344 -1.7733364 2.7231333 -4.391979 -0.2892568 -2.4397852 1.7235025 -3.0074766 6.6738453 3.124461 1.9944284 1.1798309 -4.033523 3.7018 2.4892323 -2.0736005 -3.467598 -0.23659891 -2.4031909 -4.824538 4.2031627 7.5375023 4.6683993 3.363806 1.1316336 -2.2792091 4.4637175 5.8190765 1.9162654 0.31226262 -2.7244358 1.8727546 -1.1277748 2.900927 0.22304977 2.6809776 2.6672428 -3.0390694 -2.6505847 -7.7158184 -3.2689464 2.1200955 -4.187072 -6.5770063 -2.60879 -2.2067902 1.1128745 -3.103084 -0.22889571 4.4106984 1.4161599 2.1748145 -3.0755372 -2.109873 6.740163 -1.0544024 -3.3887453 -2.5138648 1.8606849 -4.2990274 -3.8551955 -2.0060046 5.2174635 -0.4413756 2.1619806 -1.532931 -1.0135065 -1.0054876 5.230299 3.1583629 0.22948854 1.1630701 1.1715423 4.7992487 0.027972221 -8.85466 -3.2050726 0.24029781 -2.5436158 -2.134623 -0.9282605 0.90156543 -0.7123165 -3.097102 0.9865447 1.1198249 2.470253 -0.7004477 2.0543108 2.0796652 2.8199446 -0.54563576 9.604372 5.3829446 2.7218308 -4.9423866 0.5709998 2.5770547 0.7295665 -5.577346 -3.8647852 0.7013289 4.9917655 -6.1012573 -2.2173402 -4.367692 4.913011 0.92138183 2.0299284 -1.3365383 9.975741 -3.2846038 1.9340483 -5.5436907 -2.7772298 -0.36573416 2.6363204 3.5286298	3'-UMP(2-) is a nucleoside 3'-phosphate(2-) obtained by deprotonation of the phosphate OH groups of uridine 3'-monophosphate (UMP) It is the predominant species at physiological pH. It has a role as a human metabolite. It is a conjugate base of a 3'-UMP.
86289383	-3.7881744 6.321487 0.73063046 -2.7711234 0.2451541 -16.276842 -5.184838 2.8635535 4.9736686 2.5068734 7.276598 -11.164693 -4.0591025 14.516747 8.690181 -1.865334 6.3911448 -3.1435971 -21.456083 9.08039 -6.76635 -11.437544 -3.3780875 -7.702545 -2.568167 1.1199816 -1.3618591 8.880727 -2.1967678 -5.181415 -0.16539145 -0.76422864 6.2091455 6.754566 7.598726 5.1150036 -2.461976 6.044232 2.531378 -1.492392 -6.0869927 1.72118 -2.4710512 -6.6691594 2.4733472 -0.9885242 8.403086 -1.3749381 1.7211833 14.738152 8.867249 -1.2367523 6.399035 4.7100224 4.481463 1.92772 -8.121459 -0.919955 -4.1137342 -0.9353063 -2.256156 -5.5650253 -2.8956273 1.2031851 -2.4350736 -0.35249612 3.2932224 4.2228174 -3.1937587 1.0863686 4.994592 0.17903289 -3.3477347 2.1970153 -2.8835173 -6.7910094 -12.842437 15.323199 8.074521 8.148688 -1.4923813 -8.583547 -1.082257 0.6351789 3.3389697 -1.1875274 3.4607296 -0.481822 12.4715395 -6.316357 -2.0264983 -7.823312 -1.5623302 -0.9055793 2.1985059 -1.3191109 5.112528 1.711439 -4.935413 0.0970166 2.7759736 -7.7876844 -12.494369 -2.6139262 9.311727 2.7089336 -0.2870525 -2.0671208 4.0641227 0.0833928 -7.417491 0.9454839 -0.024776585 -1.9430135 14.406177 -7.438259 -1.6422452 -0.5571208 7.8143444 10.492837 9.491975 0.80826503 -10.859241 -4.739726 10.18027 -13.954676 10.094128 9.370893 -9.58012 4.143713 1.8027542 2.686363 -12.218975 5.1618285 19.791815 9.165558 0.760603 -7.013898 9.821969 13.223239 -7.0914855 -2.1222425 -0.55410457 6.5595994 19.630804 -9.417296 -5.3840675 6.9200387 -10.643469 1.2381221 13.799831 -2.2615702 -18.142014 3.5122468 -4.1763115 5.3935924 13.405485 4.36757 6.3326945 -9.3496895 -8.12249 1.2045939 -5.3904824 -3.1043122 13.298721 -4.1690702 21.40861 6.2972193 -4.979948 -3.7882771 3.1218865 5.9871054 9.948947 -5.082649 1.045464 -0.619146 10.04707 5.3960752 -4.1067657 3.4220157 -0.85978144 -1.9212959 -13.449993 -3.8102336 2.945125 -3.620928 -4.1874504 0.98693335 0.7265801 0.06932804 7.7297645 0.8335383 1.7892332 4.382919 -7.7187223 1.9306908 4.5319643 -1.8326054 -1.7028677 -1.9551516 1.940406 -8.916225 4.300153 7.868217 0.8961351 -0.17961402 -3.1630847 -2.3583114 4.5871105 4.88102 -1.1750778 6.352793 -2.5528998 -1.0147414 2.5636187 3.6274886 -1.7001836 5.736079 1.3720517 -6.548412 0.84112424 -9.878137 -5.9148364 1.3817184 -6.894724 -5.025928 5.0172606 -3.5509598 4.770462 -5.5482826 3.2610598 10.073195 5.6594796 -1.2651778 -6.028353 -1.6536403 2.1931849 1.0637746 -4.141286 -4.5212216 -0.79832476 -9.113702 -6.912072 -0.048056915 6.073587 -1.4868128 5.1021776 -2.9156895 -3.8514833 1.1147119 3.0065763 7.6376595 2.0638893 3.0135446 -0.84286404 2.8331003 2.780657 -11.214725 -1.51959 -6.0376716 -2.5740001 -7.552617 -3.7438304 5.588371 -7.452795 -1.9469856 1.9305235 2.1098855 3.9542537 4.5093045 4.3678246 -1.8396229 -0.12968215 11.8583555 16.485107 5.0359654 4.9808 2.146516 5.419593 1.5275601 -7.8962383 -9.2371235 -3.8609526 6.6032557 10.526885 -8.55691 0.5290154 -2.5485442 12.467377 4.3266745 1.4772832 -0.5471174 13.606483 -3.4896603 5.8163114 -9.249792 1.6538146 -3.5086164 5.3597784 5.7683067	Cyanidin 3-O-beta-D-glucoside(1-) is an organic cation obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-beta-D-glucoside betaine.
70698116	6.718714 5.750438 -0.076146156 -4.099573 -7.1358533 -6.075584 -5.561917 -2.8336477 4.625196 9.825488 9.42649 -10.157794 -4.6131043 15.940721 4.32867 1.3313212 15.386196 -4.7264075 -12.602924 6.4586196 -6.691815 -15.7275505 -9.838946 0.33918685 -12.081729 4.281708 -0.6346839 19.589922 -0.3462153 -9.056809 3.3475933 2.3119333 -3.331924 7.9039783 15.751749 -0.3148877 -2.8883765 5.7408075 -9.009092 -0.029364452 -8.436955 3.809697 17.158278 -4.439214 -4.025958 -2.5848532 2.3910651 0.13299452 -1.6610324 6.10795 7.710084 -8.433302 6.326563 -0.310985 3.1528738 10.982461 0.76338315 10.999647 -2.1893709 -2.202506 9.893858 -11.507613 -2.854631 18.037811 -5.327071 -5.956315 4.104194 6.425589 1.6931266 -6.4001837 -9.180014 2.5867999 -12.128104 -2.6665747 6.1494703 -6.148961 -0.92945147 14.657406 4.832243 6.263362 -2.5750206 -1.3339317 -1.5863283 9.738288 3.2118244 -7.2904043 6.055714 -6.1400824 15.302899 -4.4497695 5.345889 -3.0896692 -4.56271 1.3963494 -1.5049499 8.2138405 0.33648264 7.0272036 -7.8809633 -4.1720004 1.9392295 -12.329971 -8.207065 2.579699 8.262456 7.5133395 -8.766265 -9.877979 -5.4244 11.02652 -10.901198 5.592354 4.424211 -2.0305686 10.434383 -7.418061 -1.1790309 -1.9833889 7.9184866 11.249368 5.2597117 4.9089203 -6.3451047 -1.7351758 11.188307 -15.714857 12.418799 4.3945823 -5.8609405 10.079672 2.757178 2.0293744 -13.04874 3.1280043 12.711781 6.0929112 5.765941 3.6199534 13.295205 9.917749 -9.578271 0.9331 0.8111259 3.9123955 3.4961674 -9.634721 -9.828727 6.8567686 -5.9812546 -0.8570598 -5.594862 -3.7777524 -10.793887 4.692852 6.533025 -2.609248 6.627202 6.777051 11.136326 -5.839852 -5.9831233 2.172431 -7.599761 -4.984518 -15.569613 0.94492114 13.899466 3.0176702 -7.9397054 -4.7528486 3.2558239 8.874657 0.3234172 1.6571611 -4.4003015 -4.9735885 -0.60534084 10.74973 -3.8068652 2.2592573 -6.4637957 6.422443 -9.226391 -0.83438253 7.034931 0.060041957 -5.619613 3.1674876 3.4073458 2.879061 9.2354145 7.4960485 5.353229 -8.6175165 6.7827415 1.6585894 9.377857 -0.89367676 2.5734115 5.1305194 4.6720386 3.2284193 7.359661 12.394877 5.195618 5.747737 8.323642 -2.11573 3.4863362 7.6734066 1.9790115 -1.8130298 -10.641058 -8.666324 1.7931557 3.0400865 1.259036 -1.5909111 1.6155485 2.0737405 5.998487 -8.55138 -5.8750334 0.43259832 0.6669179 -12.732664 -4.544925 3.6851583 2.5252726 7.764937 0.7448453 1.3859879 4.629497 -4.0621867 3.289052 3.173551 5.7886534 0.22699206 -3.330113 -12.358662 -8.290868 1.6593864 -6.260786 4.1654816 -6.009625 -1.6936125 -2.6189475 7.271223 -4.1129193 -7.990105 2.184104 1.6101522 -4.7421703 1.639163 1.5416403 11.093493 5.319482 -4.3331404 1.8504614 2.2717867 -10.233665 2.2175114 -6.7490845 2.2715418 -2.9609044 -6.053633 4.490223 -1.592083 6.09045 -4.197963 1.4182891 -2.1592743 -5.239768 10.970779 10.301898 0.7051685 -1.9914864 2.0647306 -2.4911385 -7.2218018 -12.063963 -3.0984275 -0.011073321 1.3555821 0.49322382 -8.398421 -15.275743 -0.029595092 12.073987 5.2492695 6.0696335 -2.8177786 19.554056 3.4073894 -6.926463 -18.37943 0.72182685 -3.8301075 3.8503175 8.2137985	Rubiarbonol L is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a triol and a pentacyclic triterpenoid.
134160376	1.9914826 2.8012893 1.3481715 -7.461454 0.4364981 -4.990851 -1.7649024 5.873468 -4.737433 2.7740011 4.003225 -8.513759 0.25227493 -3.2000277 -2.686277 -4.300431 -2.7508485 4.0863943 -7.832554 -0.73234046 -6.482793 -4.4980083 -1.2160511 -12.815958 -2.2797866 7.9763045 1.2214614 7.9540324 -5.1444874 -5.0763645 0.27647415 -5.6629467 -0.61723006 5.8840914 6.175351 5.5173755 -5.2903786 13.201915 -3.155227 8.277089 -2.885616 -8.995024 -0.30546603 -1.6626661 -9.493132 -0.13208446 -2.6584775 2.8165572 -1.0382066 6.226178 7.088024 3.2174816 5.643395 5.796438 4.7164764 -6.1651177 2.792944 -1.61222 0.901685 -2.738799 -1.8192811 -10.478311 1.1045548 11.174052 5.500431 0.22341648 0.14582041 -0.9230114 2.6000519 -2.3515906 0.25867614 -0.43762702 -4.6400867 4.865833 -3.3263502 -0.36198777 -0.7656767 4.5586033 0.8845713 1.8910657 -6.7825685 -2.8104672 0.039940067 5.6759243 2.460295 -1.3692803 3.0422058 3.9190822 10.322846 -4.618857 1.1734563 6.2325015 4.539233 -1.1015253 0.21347955 -0.16051824 0.88399184 -0.107265614 3.6007047 7.3007183 5.473916 3.6611845 -4.954914 -1.6921957 -8.297225 4.5667715 0.6969114 1.8523511 3.4489205 7.8453574 -4.4667673 4.8881755 -7.604838 -0.8524349 1.5032039 -1.4212509 -0.34037894 2.8702135 5.2266498 9.094697 10.619558 3.622218 -7.342777 -0.39786196 2.0043225 -12.355469 6.078045 9.906569 0.67227685 4.0159607 11.2092085 -7.1509438 -3.7410357 2.7481198 5.529585 -2.5966299 4.2635727 2.5865912 13.330902 -2.0346599 -6.6412296 1.2494793 0.0741227 5.794594 10.137546 -14.15482 -4.530748 9.501746 -6.701479 1.4133177 2.8192334 -0.72753924 -7.122685 2.7730787 -4.621513 3.1428459 6.0693164 9.429807 12.344607 0.0038687363 -9.182531 2.6234634 -4.665661 -7.8518248 6.4372044 0.22589028 5.04754 8.440842 -3.6517901 6.765496 2.5796685 7.815583 -1.4302652 0.547192 -2.3846226 -1.6502693 11.978408 5.0168357 -11.336469 -13.326188 2.3629851 0.98529935 -4.702028 1.6977117 6.6630783 4.229962 -2.7891462 1.5836395 5.2778497 9.844706 3.3914676 12.348928 -3.5106447 -0.9172133 -2.0558643 1.4322143 0.81654143 7.059203 4.8395944 0.7120429 -7.435335 -0.45573255 3.6744297 4.3586335 1.4323926 -8.280179 1.3689702 0.59575605 0.7454276 0.72826207 -3.2641556 -1.2087922 3.861332 -8.307922 0.6888554 -1.7676786 -7.7832413 -1.5514975 7.815378 -3.0367887 -2.922691 4.682245 -4.7611103 4.5505 -17.255314 1.4046632 -3.6518943 0.80017215 -7.1168003 7.438575 -0.54290235 2.161967 -6.1888676 -4.2208843 1.7950716 -0.28048038 10.508007 0.20861648 -3.0262642 1.4931328 -0.7918943 -2.7118077 2.6778507 -2.6292264 4.3163896 2.8275888 1.8474417 -1.8880993 -4.17609 5.8657637 6.390862 -0.9134489 -1.6158977 3.1371262 0.41365921 -2.5253408 6.137847 -7.0018306 -5.969961 -3.7602892 1.7770219 -5.700138 0.2519524 -3.427876 4.618357 0.9186174 0.9831003 -6.688891 7.2714067 -3.4897082 -5.246858 -3.3489 2.1462886 3.4083445 1.6766561 9.615264 -2.5906653 -3.8941941 4.917621 -4.879077 -5.9385266 -1.1956731 -2.9451396 -3.0050793 8.449637 3.104681 0.6568974 0.19361721 6.079307 4.771773 9.1078615 2.9438324 5.6295404 -0.9786044 1.8734916 -8.021553 4.9802823 -0.3734486 5.173924 5.117733	19-hydroxyicosanoate is an (omega-1)-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 19-hydroxyicosanoic acid. The major species at pH 7.3 It is an (omega-1)-hydroxy fatty acid anion and a hydroxy fatty acid anion 20:0. It is a conjugate base of a 19-hydroxyicosanoic acid.
20626801	0.40558326 6.985852 1.7012283 -1.1314498 -0.32959205 -11.691587 0.71962947 1.6369209 6.050292 4.3157363 2.756219 -4.1698546 -3.1797237 6.4691863 3.6565118 -1.9076703 4.1874785 -3.458972 -15.529206 5.579759 -2.7849927 -8.767337 -7.11646 -4.299888 -6.8000565 -0.5098798 1.0090609 6.9777045 -0.3454669 -3.7266405 0.3834012 0.31839764 1.9490876 4.5838094 11.802417 1.317189 -0.8219409 5.59272 1.0410355 -2.2382102 -4.578123 2.6814716 -2.0305843 -3.1554554 -4.3084507 1.0924493 1.2091576 2.5277176 -0.006665431 9.939258 6.778825 -3.3129675 5.8781786 2.89008 8.968586 -1.1915902 -2.5208738 2.4993618 -3.8766441 -3.9992468 2.9632504 -4.579363 2.43113 6.6884623 -4.541174 0.9120555 2.3789387 0.41758898 2.0326302 -3.24118 1.9003243 4.520624 -8.488456 3.6838503 0.4341655 -1.3247842 -10.409933 6.953949 -0.011561155 -0.4524014 -4.819684 -3.8904812 -3.342932 1.1797289 1.6040869 -0.6779822 6.4455385 0.46975917 5.0993476 -2.5238419 -1.2256726 -0.73246 2.767216 1.241604 -1.5022198 -1.5573837 7.742763 0.53640723 2.6334243 -2.3428037 6.5982466 0.63072705 -8.3319 -1.6725851 2.4833028 2.056092 0.14463864 0.43072188 2.931169 4.0782204 -5.454316 1.656447 -0.65536904 -1.8516834 7.3562737 -5.3021603 -3.3699403 2.42366 6.107715 5.626484 6.791562 1.8809295 -6.264022 -0.0017672777 3.0213723 -12.288341 10.297818 6.477008 -6.18683 7.0596313 1.2673473 2.574388 -8.907293 9.148957 13.629249 1.5297836 4.5152802 0.24663073 12.081932 9.553984 -4.8676877 -0.47316438 0.2596998 3.7714362 13.193759 -8.936153 -4.002226 10.065666 -10.258832 2.753049 4.865595 1.8774657 -10.030474 2.6807106 0.81380963 3.6131454 10.651979 9.093599 12.597305 -4.770821 -10.724378 1.5351402 -6.8170023 -2.405457 2.9967837 -2.2176676 15.275039 5.223458 -6.8974495 0.119111285 6.1378884 9.310341 4.380106 -1.2819421 -3.1341007 -0.9745789 10.344913 7.58143 -0.46180445 -0.4356519 -5.201604 0.6891287 -6.8974514 -0.59833765 3.487288 -1.3053951 2.0193028 -4.511295 0.71186775 -1.8050324 4.099567 6.320587 3.0175571 1.1336099 0.21549109 4.866774 3.2066221 -0.38168222 -0.882958 1.8630531 -0.85478944 -0.9836378 4.71141 8.105186 3.5979185 0.7541674 -0.88780135 -1.206954 1.372406 5.9108863 0.28537303 -0.062045887 -4.4469147 -2.7552195 -1.9551067 3.8935769 0.12857 1.9268904 5.8394203 -2.7637997 -2.432218 -0.4919233 -1.5267254 5.6179867 -3.5541222 -4.3395514 -5.64887 1.4766965 2.5809524 1.373012 0.72579753 3.1725657 -0.15354511 -0.059747696 -1.0437431 0.034616895 6.691949 -1.9159636 -7.883081 -5.0033607 -1.3315303 0.38882124 -0.511792 -2.4049878 5.1060214 1.6964682 -0.48613226 -3.1056232 -1.0140666 0.151101 1.8339273 1.8462198 -1.8607407 2.1201267 3.9247296 4.091414 -0.32638505 -9.459919 -3.489433 1.627321 -4.681161 -4.587533 0.36952364 -0.73375034 1.765876 -0.78593636 5.016767 2.7233114 4.4313545 -1.334429 -0.46767336 1.0670508 2.019762 -1.32145 8.593883 8.947876 -1.1708329 -4.9661283 3.8311124 3.669869 -0.36767185 -0.63587016 -2.944364 -0.9548311 5.2259674 -5.955147 -1.9213827 -2.9168901 7.43125 2.087232 3.3817291 -3.2613797 9.211756 -0.8674871 1.8037245 -7.858449 -2.6874352 0.120450936 4.5340834 3.450011	Polyprenyl D-glucosyl phosphate is a polyprenyl glucosyl phosphate in which the glycosyl portion has D-configuration. It is a conjugate acid of a polyprenyl D-glucosyl phosphate(1-).
53985849	-2.0049584 2.3754354 -1.8562051 -3.0228577 -0.19020009 -5.1683884 -1.3927965 2.31182 -0.63201624 1.0145571 3.0690005 -3.2968924 0.92081267 1.6887231 2.8268015 -0.8419049 2.6327612 -0.56346136 -5.3047137 3.4117987 -2.3346665 -4.5470634 -0.3720681 -4.520052 1.2264974 -1.2022059 1.2317585 3.8812826 -1.7251916 -3.8219247 -0.2750099 -1.5512116 2.348762 3.347969 0.38564962 4.2168403 1.1530206 2.3400815 1.2731968 1.4701781 -1.7875184 2.920036 0.3443633 -3.0714262 -0.58064187 -0.48419186 3.4914074 -0.73804504 -0.9550368 4.7466583 4.445755 0.089409634 2.0091805 2.9559658 1.028441 -0.2988146 -1.9689214 -1.0456688 -1.1934652 -0.8658593 0.6271863 -1.2928145 0.6576106 0.8398395 -3.0624986 2.1962814 1.703757 0.6177459 -0.66264 1.9090824 2.5824528 0.8050581 -3.2456257 0.23720917 -2.8123071 -1.7570839 -4.5944595 2.1605122 3.7318022 3.9889286 -1.0117564 -3.2695465 -0.96582437 1.3048009 1.2637804 -2.2302468 -1.012826 -0.64589804 3.8597813 -0.5716764 -1.4886386 -2.0859923 -0.40977022 3.1808367 0.91835374 0.6098523 2.2404606 -1.2479676 -4.1446424 -0.58634895 0.51937526 -2.7411551 -4.157365 -1.689014 1.2551926 -0.5216467 -2.081024 -2.6618025 0.2149381 1.5319642 -2.512544 -1.6318805 -2.6222565 -0.6430933 3.0833564 -2.9644527 2.3237941 2.3065662 0.72335184 4.606453 1.2921621 -0.8606307 -1.7981346 -1.5727761 4.435195 -2.9704792 5.002742 4.00156 -2.0268824 1.7833554 2.5299706 2.153833 -6.359285 2.7216327 4.3843074 2.0653045 -2.3522294 -2.49293 5.63595 4.686158 -1.4385399 -1.55052 -1.1179545 2.2167263 5.852361 -6.4625516 -2.0238802 2.0816796 -4.1240735 1.0042505 3.5079792 -2.1186957 -6.3082895 2.019779 0.35601532 -0.2640597 4.2514243 0.6295019 2.0944781 -3.7808647 -3.5068932 -0.85859674 -2.0650947 -1.9368708 3.3192384 -3.0488286 6.3281293 3.025337 -4.1335874 -2.2331462 0.4480784 0.871301 4.0906453 -0.0047457665 0.93127245 -1.4083738 4.411033 3.3239408 -3.100575 -0.35757673 3.5875087 -1.6246115 -4.329828 0.7182515 1.751278 0.33971617 -4.049772 1.5329075 -0.6498106 0.94109905 4.3764668 -0.5180609 1.2100627 -0.33936253 -3.17495 -0.7022614 3.3300772 -0.011562606 0.20718369 -1.3501074 -1.5720861 -4.363556 0.82483906 3.1418962 -1.6532732 0.4125772 2.015609 -0.7056077 3.150781 2.4691465 -0.85786 3.6634583 0.41865483 -0.45875862 3.4644694 0.7883012 -2.7305164 0.5975891 1.2228729 -1.1161972 1.3005415 -0.437278 -5.6873045 0.38173503 -3.8034365 1.0565974 2.2477741 0.7919768 -0.11770925 -0.96185565 0.6197453 5.1465483 -0.97967 -2.5622427 -1.0576564 1.1033918 -0.99539465 -0.0073035546 -1.3160882 -1.5031203 1.1546596 -0.8403125 -2.037908 -0.24626568 -0.073918626 -2.473873 2.2080476 0.2573454 -2.6461253 1.1346748 2.7723804 3.642666 1.8565961 0.42540288 -3.0745363 -0.09757325 2.8771212 -2.5134697 1.3346821 -2.9570267 -0.6399941 -3.4318023 -2.6151812 1.045075 -3.816447 0.072718486 0.7043818 1.8628438 1.8282391 0.24952354 1.0273514 -0.5686396 1.7564659 6.3393383 4.6720333 -2.2540846 0.7884944 2.73477 0.9242402 1.1839589 -5.3955255 -1.6280863 -0.12104847 2.7749875 3.2074323 -3.0406961 1.9293929 0.019390121 3.0735915 -0.44642246 3.4894142 -1.1248413 4.0745487 -1.8318251 0.0723279 -4.5221286 1.3887124 -0.72556806 2.6402967 2.9195237	3-acetamido-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 has been replaced by an acetamido group. It is a monohydroxybenzoic acid and a N-acetylarylamine. It derives from a 3-amino-4-hydroxybenzoic acid. It is a conjugate acid of a 3-acetamido-4-hydroxybenzoate.
88553637	3.4345284 6.967612 1.3567934 -3.9691126 -1.6028662 -6.7137403 -5.04749 1.6356348 -7.7995887 7.4119062 11.0962715 -6.642439 3.3745065 1.9662117 2.1726387 -4.4270096 5.1138425 5.23491 -12.842768 3.5389059 -0.9235661 -2.766333 -1.4636157 -9.199456 -5.5143313 5.9838333 1.6033635 11.305909 -3.9847498 -6.3593073 0.34579617 -5.644782 -3.0047832 5.444779 14.082807 6.351718 -1.1325358 10.599272 -0.23655157 4.7901244 0.06302354 -7.419968 -1.4480941 -1.1482201 -8.454881 2.1507552 -0.5909442 2.4755106 -2.2337708 6.491438 8.35196 4.484549 8.078322 6.6431084 4.1788025 -5.6841335 -2.1902783 0.8008174 0.01469665 -3.9724488 0.8967815 -9.95998 -1.416909 12.899259 2.2020042 0.16514471 2.5663276 0.58150226 4.8230453 -10.478354 3.6213226 -2.1644888 -4.2646685 2.1688325 0.1979468 2.2786007 -4.4878664 9.571839 3.2301738 2.2130153 -4.232331 -0.12636068 2.4965649 10.672266 2.4787276 -1.0150635 -0.38106018 -0.15487958 9.940452 -9.069622 2.1116648 4.4427385 8.130495 -2.470683 -2.4756923 -1.5189949 -0.06433801 1.0161535 2.1823053 2.5560234 4.019276 0.6642665 -6.9903846 -0.6724989 -6.4040403 6.5931935 0.009644337 0.48178512 4.3361225 7.4626427 -4.5187445 2.4020972 -10.100922 -5.2806892 0.4381872 0.91067284 -7.1474752 7.4208407 7.5950613 10.011102 13.856399 1.5654018 1.3811123 0.52873844 10.0852585 -20.338264 10.708137 12.853001 -5.6914186 10.866269 10.024857 -7.1001673 -5.638347 4.501161 10.595549 -3.2312107 5.1707897 0.9918069 12.447164 5.7954335 -3.278479 -0.26703775 3.265516 5.304773 10.824195 -14.240421 -4.757663 11.658127 -9.011087 -0.69409806 0.3675875 -1.70034 -11.480587 1.9033716 -2.8877606 2.5847845 2.486608 9.2339735 15.8262415 -3.9350228 -13.11263 5.0499635 -2.8443344 -5.3048 9.25807 0.58608866 6.0780764 11.349406 -4.923713 5.374403 1.157306 7.3286786 0.7913555 3.1002395 -1.0391798 2.4432726 12.658638 4.45851 -6.4978523 -3.9857736 -0.66925585 3.3331976 -5.611709 0.12916584 7.904709 1.8069772 -3.545273 -2.8350887 4.6250114 6.5825253 2.6247652 9.843036 0.23005936 -0.5113111 2.4911714 6.4882774 5.7590437 4.2499514 6.1888266 3.2701075 -0.75629157 1.3027316 2.5190866 2.0931432 4.3997083 -5.6756544 0.8043629 -5.301202 1.3609723 -1.7370651 -2.900168 1.8350984 6.2115984 -10.52673 3.7931256 -2.6236439 0.7774785 -7.3524942 5.9927583 -5.3156385 -4.23607 8.71695 -6.2745466 4.925944 -16.157925 3.540078 -9.708379 -1.5017141 -4.404434 5.869282 5.240973 0.91333354 -0.7515352 -4.6728983 2.187897 0.82982755 12.097045 -2.4530277 -9.726829 -6.519427 -2.758771 -2.3161688 0.7908611 -1.8111273 0.4978137 3.9621603 -0.9179007 -1.1821704 -4.9278355 10.57596 9.894598 2.0561373 -2.536051 2.0636244 5.315606 -3.6601481 9.376656 -4.919527 -10.46926 -6.10112 3.18202 -5.523906 -3.5437956 -3.8794014 1.7501187 0.7871178 7.2346635 -4.498189 9.37593 -2.3722076 -5.727446 -1.7931672 1.1672449 1.9402726 -0.121447355 13.661064 -1.0852941 0.20022431 7.6561146 -4.8530374 -6.917506 5.5922327 -2.4159815 1.6852633 7.3658385 5.8233104 0.05011417 -5.140157 8.7232275 7.303521 5.103704 0.22978286 7.4650025 -0.7220747 4.939671 -3.130898 3.0256088 0.022713875 1.5353084 3.1398916	(7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoic acid is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 19,20-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoate.
16069986	-0.93728375 9.080144 -0.011930183 -2.8718786 -2.652597 -10.078551 -1.7873077 3.3294234 -1.04863 2.7601976 6.6433787 -5.8121033 -1.6234047 3.181264 0.2216089 -1.2086701 0.8146916 -1.2043031 -12.194712 5.3543353 -6.750781 -7.0369196 -4.6333675 -3.7319074 -5.4542155 1.8626759 2.6528738 4.8521056 -2.2131083 -6.5402727 0.79226595 -2.781384 -0.6515511 4.93251 6.9262033 5.4944186 0.10379647 4.177444 -2.257331 1.910844 -3.1136107 0.54354715 -3.0181966 -2.9076545 -5.545716 2.019396 1.8481807 1.9240011 -2.52777 4.720834 6.959448 1.0851471 3.2164228 3.030213 6.0114927 -0.32166034 1.279852 2.7439218 -3.1605492 -3.737856 1.4357679 -5.354102 6.5955276 6.5057063 -3.4095454 2.392648 4.2876773 0.50976443 0.9733516 0.02097413 1.8952092 5.7105904 -7.0511146 1.6994791 -2.9456174 0.77069306 -6.4225574 2.2015858 1.4824536 4.663792 -4.7272263 -4.355939 -0.64025 2.6283903 1.5572569 -4.830889 4.596179 2.7666836 7.078569 -0.1811713 -1.848463 -2.3945088 1.1039314 1.889198 -0.15391871 3.5673661 3.8718383 -0.3755374 -0.67737967 0.37668622 5.938512 1.9351455 -5.359443 -4.82448 -0.5381527 -4.45942 -3.6198208 3.1770372 1.4764906 2.7502797 -4.8805165 -4.706458 -5.1007814 0.11196606 4.044289 -2.0425298 -2.8923466 2.8981287 3.1589592 4.593547 3.6466737 2.6184785 -7.850805 0.1782476 2.904865 -5.114761 8.23128 9.004946 -3.2500322 3.4077377 4.493795 4.2493896 -6.7100143 5.5260267 7.736788 -3.1529787 0.9198485 -1.4239018 11.206951 2.2640135 -1.3496336 -1.8300948 -0.21059975 5.3728213 8.778481 -9.275504 -0.7973949 6.3407745 -4.4605575 0.23077625 2.7517989 0.30760837 -9.42617 2.0913358 1.8167852 1.8617249 6.119469 5.527637 7.943717 -3.2018876 -6.2452974 1.4946985 -4.4283566 -3.4858127 2.9822543 -1.5001061 9.213938 0.67925304 -3.8156676 1.3254564 1.4574766 7.8344846 3.5761542 -2.3033588 -3.4185252 -0.60066384 11.005305 7.4087124 -2.193064 -6.9468975 -1.7479527 -0.9809767 -5.420553 2.4479597 3.6682813 0.8387098 0.853596 -0.9659359 3.8027413 1.7762878 3.9270835 6.142418 3.2585702 -3.1678023 0.8250392 3.1997287 3.5820088 1.2890759 -1.4140431 -1.6091399 -3.5033772 0.19570418 4.3509874 3.3112507 3.8256748 1.3265764 -0.24865949 1.386524 4.0376005 2.5590935 4.0232086 -0.88271374 -0.45612106 0.43726557 -1.0672672 2.8903058 -2.1149933 1.9393688 6.1758804 -1.2160807 -2.9787743 1.1523236 -1.1116655 3.6385252 -4.545918 -0.9289952 -3.3058634 2.9384527 -4.768476 4.3506203 -0.43229657 3.0469754 -3.102128 0.68914425 2.714544 -3.3376586 2.5297596 -1.6373042 -4.6182384 -3.3513443 0.405314 0.8233311 1.7605615 -3.1959202 6.721252 0.68612623 -3.6974018 -1.5362252 -0.8441451 2.769379 4.17166 2.1466408 1.5662671 4.6382413 -0.18718152 -0.8098326 2.1333508 -4.0696526 -0.72513974 2.9881222 1.7782896 -3.3205712 -0.8204117 -1.7452021 1.1582077 0.5605454 3.8161068 0.80525184 4.955514 -4.413334 1.0392241 -0.25944638 -1.6527369 -2.1150777 7.2086368 6.500601 -1.2524886 -4.3923373 1.5369427 1.6876981 -0.7623557 0.24541926 -1.1824272 2.4919298 7.828909 -2.9810858 -1.0672616 0.6665983 5.1047573 1.7664372 4.585031 -3.1715493 6.3235583 -6.7760286 -1.5741062 -5.3649244 -4.75272 1.9580956 4.8223624 2.9349163	Aldehydo-N-acetyl-D-mannosamine 6-phosphate is an aldehydo-N-acyl-D-mannosamine 6-phosphate that has acetyl as the acyl group. It derives from an aldehydo-D-mannosamine. It is a conjugate acid of a N-acetyl-D-mannosamine 6-phosphate(2-).
91854185	-3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865874 -0.7860815 15.269951 5.729505 -0.7721553 -6.820404 -12.063298 8.233935 6.311497 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050888 -18.814167 -14.158138 -6.500392 -10.976693 2.816549 3.4184935 7.4701476 2.002883 -7.3593216 3.0551581 -2.343244 4.1032004 11.104005 21.169403 0.19313955 -6.7915707 12.531484 3.3900175 0.27957845 -14.058364 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483074 8.889223 -3.8604293 12.765241 1.8578577 18.888317 0.13692938 -4.9873266 12.330559 -4.583943 -3.1429791 5.678321 -9.356168 1.573558 6.6827936 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320816 5.235711 0.20912445 -8.515176 -20.865133 13.982514 -1.1725869 2.4864693 -11.048367 -9.360183 -7.04356 3.53196 6.7878785 -2.585921 11.884125 3.455969 9.940063 -4.138721 -1.2194479 -0.50835365 -0.6399387 4.344227 -1.9256669 -6.2689633 10.866376 4.1968827 -0.30989927 -4.569963 11.990113 -0.7918538 -17.53771 -0.6895019 11.661287 5.105915 -1.4943488 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.9877646 18.299047 -12.398084 -5.561361 6.624629 12.825766 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235925 -0.11029625 5.890707 -15.353362 20.516407 26.683117 5.5546026 6.699165 -4.3642783 19.973494 17.067009 -10.590508 0.04394277 5.3590384 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.114836 -12.43861 5.012711 0.21614583 7.206651 23.361748 12.585994 24.862488 -5.521497 -22.964384 1.2551533 -11.084052 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101134 10.698383 -3.1319087 -4.1172023 0.9727205 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.7911222 -12.452092 0.31195474 1.3533103 -4.8303947 4.3246765 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.73980033 9.830165 2.3937426 1.5452788 2.6700692 2.8579865 1.4173591 -1.901789 6.8841615 16.625664 6.6409173 -1.3276873 -2.844212 0.79358363 -0.20725214 10.266161 2.808643 -2.8236964 -9.599147 -4.775314 -6.601723 10.438602 -3.0960484 0.46708804 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474777 12.499078 -5.117874 -12.32497 -11.976737 3.8907154 5.6877527 5.9479184 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162158 13.570318 -1.0193633 -17.37516 -7.6532393 -4.46233 -1.9471716 -1.0291193 -2.8568513 10.682804 3.3170168 1.9003752 -8.680938 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934205 -18.490839 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.2441087 9.2020035 6.9119062 12.634853 -2.5598238 1.4023802 1.0362085 1.3544114 1.3557963 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369352 12.695848 -11.488305 -7.423477 -4.9910636 15.461267 4.7435985 6.320053 -7.4914584 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.5876775 10.744925 5.0460625	Beta-D-Galp-(1->4)-beta-D-Glcp-(1->3)-D-GalpNAc is an amino trisaccharide consisting of beta-D-galactopyranose, beta-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-lactose.
11289118	2.9249623 3.7682242 -2.8856533 -2.5001135 -3.8237536 -2.3814957 -4.541456 -0.19775322 -1.5510212 3.8221545 7.8026986 -7.6730967 -0.4425701 9.895904 2.5655577 -0.45280746 7.034076 -0.3384875 -6.147987 2.9322307 -3.492309 -6.0162807 -3.398052 -1.5984116 -3.279263 0.8750753 -1.2680209 10.377481 -1.810612 -5.447871 1.6201648 0.18842365 -0.57188106 4.6483364 6.2077327 2.3856425 -0.7765811 1.1879284 -3.4129553 -0.66977775 -2.7395368 2.6008413 7.572672 -5.695153 -1.0891954 -2.225565 4.536656 -2.4355383 -0.5116224 2.9576776 5.3054543 -3.2311745 2.1194546 1.9350926 -1.5391867 5.0017457 -0.7247217 1.6969169 -1.9367634 -0.24344471 1.703378 -3.2252913 -2.874137 7.817333 -2.772889 -0.9955657 1.611999 4.2772207 -1.2730361 -0.7308556 -2.4617524 2.1234121 -4.310595 -2.3644016 2.1304035 -2.9925113 -1.7067631 8.75829 6.02391 7.0357084 -0.31185076 -1.3136948 -0.7097934 5.2021794 1.34335 -3.1300564 0.6103707 -5.127986 9.80978 -3.8381753 0.787179 -3.9268632 -3.841013 1.5671229 0.30226475 5.9722266 -0.8248546 3.1593254 -5.78613 -0.5748174 -1.0541282 -9.416573 -4.393666 0.35891727 4.1167197 3.3479764 -4.556665 -6.622085 -2.4662752 4.551864 -5.0692945 -0.04849276 -1.3366461 -2.114624 5.6926794 -3.7956932 1.8261411 -0.9881716 2.6082683 7.123467 1.7508422 1.9552642 -2.8666334 -0.9433395 8.137453 -7.788224 7.3222423 3.359391 -0.87881684 3.7163723 3.1286826 0.4018166 -8.754069 0.8604166 6.449747 3.7913406 -0.15940148 0.9241833 4.6820707 6.6558437 -5.206498 -0.74508023 -0.6748891 3.2856483 2.6061838 -5.934959 -5.639906 2.1561835 -3.1160836 0.18367445 -0.766223 -3.8727605 -9.429841 2.6946456 2.4604242 -3.4867017 1.8723456 1.7565814 1.7627257 -5.8839245 -0.0937684 1.7543817 -4.4742413 -3.253181 -4.18895 0.12355969 6.85384 2.889947 -3.2516193 -4.3933835 -0.5317707 3.8678615 1.1996791 0.48386723 -1.5898318 -3.3765707 -0.76075625 3.5281813 -3.977259 1.4334666 0.8231688 1.5172762 -6.2000475 -0.81912506 3.6864336 -0.20141715 -6.180188 4.276481 -0.6320111 1.5762792 5.398933 2.3687682 2.5004299 -4.797525 -0.052132078 -2.1358778 5.2888565 -1.4891846 0.5042554 1.4665849 3.3254437 -2.3218522 3.409657 5.652512 1.9176651 3.9571424 2.9430752 -2.0288308 3.5437515 2.654612 0.0009914823 2.1814034 -2.480473 -1.6977212 3.3648345 1.027238 0.5878523 0.19500336 -0.20477596 1.2584695 4.2536263 -6.6117954 -4.9147243 -2.7799225 -3.3325124 -3.915 2.433149 -0.8508065 0.7855748 1.8639071 1.4315628 5.4543304 3.040189 -4.3617682 1.2799362 1.2431347 0.5375298 -0.30406502 0.0016504601 -6.444135 -3.247317 -2.3516495 -4.6859336 1.6318705 -4.1087604 -1.7653773 1.6105967 4.188181 -3.586943 -2.4029195 2.0490413 3.8256626 1.0978264 -1.0623598 -1.8186659 3.3778784 4.2396884 -2.4269924 2.5240002 -2.768342 -4.7948966 0.40712965 -6.2011304 2.7040882 -5.476329 -1.2172924 1.5874395 -0.1377449 3.6707454 0.4084097 2.7605734 -3.2396743 -2.1948013 9.930073 7.141606 -3.187663 1.2185423 4.5226884 -1.3859742 -4.294787 -10.736755 -4.9584966 -3.2650566 4.8002386 2.34989 -3.544151 -4.7738595 0.43066555 8.057302 2.3376353 2.978973 0.77638644 9.223964 -0.2715608 -3.0334764 -9.1074505 0.693745 -1.433494 0.12773366 5.1951427	7-dehydroabietanone is an abietane diterpenoid that is abieta-8,11,13-triene substituted by an oxo group at position 7. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tricyclic diterpenoid and an abietane diterpenoid.
91972192	13.1166935 66.197945 28.967674 -37.23647 2.4617257 -107.88587 -6.6866465 31.183577 24.745922 29.460812 30.823143 -52.460106 -36.898647 12.236444 6.421604 -27.970846 14.124152 -5.029482 -133.93361 52.1576 -61.674946 -85.00835 -49.709187 -71.463646 -52.738476 41.03836 15.63044 62.625446 -22.113464 -49.38942 12.276369 -39.61736 -2.2298076 60.109924 98.9898 24.044773 -33.354607 100.96894 -10.350278 30.145014 -66.24774 -12.061392 -6.610807 -14.4625225 -58.51598 -1.6514543 -10.761821 37.089073 -19.060833 100.625175 72.760025 0.0698976 62.686897 28.859175 78.315735 -23.38541 0.28490824 33.443344 -24.941326 -22.838156 18.164537 -77.36852 13.797329 85.62511 3.733789 1.276351 27.060854 7.35614 20.624737 -35.60649 -2.334423 17.80466 -67.29353 40.83313 -10.155356 -15.549991 -75.09752 70.043465 4.14552 24.976322 -69.41859 -45.448193 -16.367764 31.748363 32.565853 -19.893452 58.898148 34.08394 87.543625 -31.676569 6.075993 18.260262 14.386369 6.159318 -12.199854 -7.1920714 51.107555 1.4950114 21.207369 10.788759 67.512985 16.464039 -76.172165 -16.063143 -5.079202 28.55465 -1.633796 6.131354 20.254635 63.491077 -54.848442 32.088055 -18.199688 -6.9083695 76.078766 -29.807463 -29.617779 28.24277 73.54666 57.62879 83.86495 25.225868 -93.64259 -19.41975 42.772846 -132.83382 95.537224 88.09859 -40.230583 57.48194 49.351467 -6.712497 -74.82897 84.37357 119.4376 4.642537 43.444202 -1.3383611 119.441696 49.776672 -52.305878 -1.3670164 8.199202 42.915043 133.02437 -97.98633 -38.052296 111.32042 -71.972786 15.263282 46.74924 25.409529 -73.62186 14.734952 -14.859433 45.21425 105.09122 91.167885 129.973 -21.16406 -108.45537 12.472887 -63.477116 -33.56971 48.469566 -18.056976 139.54329 56.228832 -72.483795 30.48996 51.2407 82.6113 29.466837 -11.735214 -25.54644 1.0856836 116.06454 77.76732 -48.704998 -61.434505 -34.61551 11.567502 -65.06839 9.625248 34.584145 4.299168 2.4819896 -20.47384 45.821712 35.82496 40.278164 85.45527 2.7177362 24.18517 -5.410479 31.171131 25.933632 30.530195 19.05191 11.094411 -35.465538 -10.680899 45.494118 76.35234 39.66014 -27.187923 1.2510719 2.1079323 9.631869 49.30238 -1.1379215 -18.922123 -15.441536 -44.08826 -21.91842 25.66238 -37.542046 -7.216175 64.592354 -30.930183 -23.10201 15.036943 -25.088366 64.861046 -97.888985 -37.573986 -54.989716 20.27191 -15.780944 45.79518 4.4484205 29.49691 -10.35742 -19.968855 8.976497 1.2641238 98.15463 -3.8989916 -72.43412 -28.254614 -6.1493797 -15.767302 9.743899 -23.954062 65.68977 14.2173195 7.750856 -33.10972 -25.2737 15.975747 45.6046 11.287018 -27.423113 28.934757 28.426489 24.99649 26.731071 -90.39661 -44.89188 2.4575288 -18.554333 -45.038403 17.85402 -23.274303 41.674557 -19.624104 24.511381 -7.6265144 69.955666 -28.229769 -10.491226 -3.0074856 11.158234 4.831467 78.36119 98.629486 -19.51548 -58.539574 49.835594 10.630266 -10.069991 -21.009655 -12.815483 -3.843624 74.93514 -22.100721 -17.817848 -26.563923 63.734383 21.385702 59.952686 -17.825699 101.396255 -19.358957 27.082844 -98.9387 -0.51377565 -16.971373 52.72246 46.105927	Galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is a conjugate base of a galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate.
79127	3.445932 1.9155806 -0.7627013 0.039036855 -0.82910526 -1.4251214 -4.3161077 0.2826101 -0.90678114 3.6464949 0.5605149 -0.2793002 -0.19492556 2.6619692 1.1015847 1.4729502 2.655287 0.111306496 -0.939434 2.299883 -2.4393337 -1.4781315 -3.4369168 -0.6720137 -1.9130778 0.8753499 0.36737007 4.3179297 0.11938504 -1.4144114 0.5649873 0.6958024 -0.24287899 2.3204165 3.6611495 -1.3783557 0.6579639 1.4079983 -1.1041765 -0.19496454 -2.590522 1.2875386 5.94907 1.0313843 0.55467725 -1.7759838 1.4513093 -1.455104 -1.4942687 1.0841457 3.1788259 -1.2470005 2.1385412 -1.9148638 0.5143888 1.9578733 0.4590128 1.3320415 -0.98470527 -0.107651696 3.0835843 -2.4836142 -1.3285866 3.4634066 -0.5168214 -0.41396505 -0.677789 1.5373075 1.0708613 -1.6437958 -1.346303 2.5422966 -0.8423163 -0.6195693 1.3437805 -1.5460653 0.38664955 3.407342 0.83774394 1.271697 -1.6189038 -0.7211963 1.0911982 2.9645686 1.6149415 -3.749462 2.1363134 -2.563088 4.4270535 -2.0743809 1.4361545 -1.1192448 -0.7531712 1.2079805 -1.4852959 1.6236259 -2.2356493 -0.84241986 -1.9647789 -1.0580964 -0.10655418 -2.62429 -3.2680433 -0.13594112 3.8028262 0.635811 -1.7015291 -2.3142226 -2.4435515 1.7332608 -1.1666024 -0.37763557 1.6717376 0.6221571 3.210256 -2.4296043 0.056005783 0.40970716 2.934135 1.3015113 0.3888405 -0.041548714 -0.89126825 -0.2374979 2.7362168 -3.6645417 3.7371984 0.90565836 -0.97304 2.7378373 1.7711312 2.250136 -3.797091 1.8699616 3.386594 0.7815089 1.6004583 1.1953716 0.18386911 2.3371048 0.5773308 -0.25545424 0.6473972 1.5261571 0.38897198 -0.4569611 -1.1188906 2.5388775 -1.5684606 1.4718026 -0.38507867 -0.66970944 -1.4893275 0.5584414 0.73129463 -0.640537 1.7558988 1.3079488 1.402408 -1.3346921 -2.4362986 -0.5684006 -2.6528966 -1.255502 -2.5464091 -2.138799 2.539731 1.1180043 -1.4814076 -1.7074746 -2.0928879 0.3487111 1.1285493 -0.04361166 -0.11787897 -0.28846738 -2.176046 1.4063735 -0.3381993 1.6498106 0.40488708 1.6811153 -1.4543033 -0.33475092 2.1897025 -1.3629444 -0.66822827 -0.73691595 -0.5438075 1.084157 2.922551 1.1833967 1.1223534 -0.7766789 -0.901794 0.703092 1.6097748 -0.20255779 0.53174305 2.4428363 2.7879727 -1.2227583 1.6810769 2.4615684 1.7347727 2.2118037 0.90121317 -0.74290025 0.04556948 2.6989052 0.59649056 -0.19823717 -0.5292059 -0.6418409 0.8991207 0.8514633 -0.18956704 -2.2699811 -1.5174527 -1.8402452 2.775519 -2.7011144 -0.38882428 -1.5256081 0.6793371 -2.554311 -2.0158985 -0.9910767 -0.5692982 1.4199008 -0.96205103 -0.90368557 2.6040077 -0.16620049 0.5673584 1.751905 0.8084735 0.73735964 -0.0060522556 -2.454654 -2.2076576 -2.1682172 -1.9842923 0.9177395 -2.7541618 -0.40577894 0.054462448 0.9610723 -2.6637866 -2.5664015 1.3653253 1.123442 1.1007692 1.4888082 0.87861085 3.11947 2.5368748 -2.6601753 -0.48267508 -0.28015253 -3.3129995 1.6361496 -2.4072967 -1.0430474 -3.4900289 -2.2735565 0.10643622 -2.0878515 1.7786463 2.2542746 -0.3233914 -0.2068814 -1.9848155 0.7413323 2.4459655 -2.652415 -0.78215265 -1.3274199 -1.543245 -1.7906234 -2.3957093 -1.6148489 -0.6670203 0.61161953 0.048919007 -2.977655 -3.1059482 -1.2744715 0.9882525 1.4504243 -0.5916482 -0.20225233 3.7806637 -0.06847589 -0.66409403 -4.1411796 1.0931258 -1.6274755 -1.3361253 2.4700174	Bicyclo[3.3.0]oct-2-ene is a carbobicyclic compound consisting of two ortho-fused cyclopentane rings and containing one double bond located at position 2. It is a polycyclic olefin and a carbobicyclic compound.
10258498	3.7126126 10.029308 -1.8221748 -5.3085737 -10.08121 -13.820915 -5.5505114 1.6849898 5.595037 9.558887 7.400577 -2.76083 0.28864703 11.2408 5.1905155 -1.136575 15.457629 -3.7426958 -21.273401 7.4303565 -2.3183541 -15.19301 -5.070607 -6.4795384 -10.043544 -3.2575605 3.708447 18.247356 0.13332778 -10.158952 0.8491997 -3.3360944 0.5629169 10.173883 13.495571 2.0458143 1.6521914 9.607946 0.4890586 -0.13684538 -6.996687 12.367193 8.397829 -9.396255 -5.147152 -7.016412 3.8704023 1.7460139 -0.9858248 13.406524 13.050049 -7.5049305 8.467296 2.2552752 9.542466 3.3696158 -6.228245 0.8942193 -6.4905386 -0.4213591 7.5982513 -6.218921 -1.2898977 15.749361 -8.188313 1.6340959 5.738577 2.7624402 3.6522303 -3.3646054 -4.090729 9.512301 -13.823915 4.411027 1.6338038 -2.0559523 -17.473907 13.04577 5.797899 9.848655 -6.0198526 -4.319306 0.8710766 7.996679 0.2765359 -7.599768 6.333931 -4.3899007 15.901068 -5.031922 -0.93762267 -3.699871 0.025790546 5.9057536 -2.226112 3.0875406 9.558472 3.4401412 -4.587414 -7.79521 3.839997 -9.221495 -10.766236 -2.78473 7.1501584 3.5849097 -4.3001494 -11.679663 0.26540768 10.352903 -7.0770497 -0.8348001 -3.4150987 -5.62415 13.019958 -7.6614523 2.640186 5.860654 6.6006174 9.751086 1.6355116 0.43196413 -4.7396708 -4.95334 8.626732 -20.621344 15.865356 9.883982 -3.5298502 13.091252 7.265055 2.907387 -18.063917 11.3636465 17.62726 6.878781 1.4438494 -0.4430051 14.811364 16.038185 -7.7570596 -1.3817412 -4.20937 4.0464473 18.330633 -17.245054 -7.977725 10.323831 -11.750765 2.6380343 5.623997 -1.2000405 -20.391348 5.737903 2.751897 1.8155192 11.220051 8.462473 15.269431 -11.8157 -15.484812 2.3157568 -6.3645053 -5.662684 -4.69403 -1.9922711 24.990168 13.574544 -19.257076 -2.1276202 7.0668535 12.592191 5.7485876 6.454679 -1.4504662 -6.063321 10.280042 16.235527 -6.250188 0.009102255 3.1072345 -0.745882 -15.578279 0.4605056 0.6718228 -3.014379 -10.127115 2.2888486 0.20584193 1.0831265 10.496643 6.4095263 4.3300424 -2.2614818 5.8578324 1.715731 11.70943 -0.86288387 1.4119556 6.3809853 -1.394023 -6.4722586 4.5715337 12.117107 2.4501007 3.624426 6.401284 -0.5641536 8.381194 10.143684 3.66719 1.8166116 -4.268159 -7.4470296 2.2302613 7.6381803 -3.8477051 1.208471 7.3974385 1.8164573 3.5191245 -6.1654587 -7.779407 5.558687 -9.6878195 -6.2077503 -2.6374981 5.240927 5.022239 3.1837392 8.986688 10.618302 2.8038907 -2.2228723 -2.23393 4.124637 4.9154744 0.060323283 -7.6180134 -8.576529 -3.0556545 2.161065 -4.6959043 1.4796027 -1.0535408 -4.2064314 0.84131074 0.7798557 -6.94322 -4.6584983 4.007799 7.32615 -3.2383943 0.8604444 -0.3676886 6.4726715 0.717864 -8.78933 -0.045887865 1.8362858 -6.630296 -1.3396293 -4.893704 -3.2965417 -7.051434 -2.4447803 -0.9189056 1.3357614 5.0475397 -0.7313097 0.7347857 -4.185683 2.136676 12.232363 11.721092 -2.1424508 -2.9536457 0.30194315 1.8159571 -0.5797481 -13.434398 -7.254376 -6.0101333 5.6400585 3.7215626 -9.714623 -1.8801692 -5.715203 10.49101 3.7539773 7.175315 -3.3155575 21.098005 -1.4666506 -0.55477375 -20.433252 2.8125854 -1.1388856 4.816856 9.372503	Tasumatrol F is a taxane diterpenoid isolated from Taxus sumatrana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a secondary alcohol, a benzoate ester, a tertiary alcohol and a taxane diterpenoid.
129417	0.45474824 6.941295 1.6346099 -1.2094129 -3.0093088 -7.5968213 0.527958 2.9048793 0.8647051 4.174577 3.8504808 -3.6806104 -1.0241721 2.3816488 -0.0016305111 -0.186153 4.2176623 -0.67399037 -10.793903 5.203954 -5.7252007 -6.401394 -3.197984 -5.1342535 -5.375068 1.2409474 1.50823 4.7029986 -2.7875736 -3.2459388 -0.46209162 -0.7506746 1.6711018 5.2146783 4.843562 4.4313636 1.3861225 4.4317174 -1.8740412 2.2971735 -3.9765723 0.5098082 -1.5664911 -3.2079527 -5.0189376 1.4666133 3.0997987 0.8491262 -2.394581 3.2287524 5.2062984 1.0106928 3.3990111 2.4348764 5.2771096 2.0513368 1.130954 2.311513 -2.1945872 -4.710852 2.2001266 -6.4108667 5.366885 7.036145 -1.0675651 0.18225832 3.2486525 0.29128006 1.8872627 1.4907987 0.6014588 5.3548946 -5.9368496 2.4077551 -1.0325319 0.22431786 -3.8818748 2.8950021 1.7079086 1.5330467 -2.1740978 -2.8184721 -0.04534379 0.94482267 1.3891863 -2.7268958 4.820916 4.4365745 6.2020245 -0.09861482 -1.1680236 -3.0500278 1.1409191 1.2112163 -0.33440202 3.018332 4.208319 0.3678326 0.28768677 1.1510901 5.4747815 2.6434321 -4.20901 -3.3764272 -0.36057505 -2.4787436 -3.2112532 5.1692066 2.697593 4.620599 -3.5141308 -3.2994018 -2.913735 -1.4732438 3.039009 -0.9681611 -3.0161161 1.0533074 2.0742853 2.601537 2.8488011 1.4903475 -8.291327 -0.81471467 0.18940206 -2.674942 5.4176397 6.794479 -2.6565225 4.8998137 2.1413925 1.7326909 -5.874606 4.212216 8.115241 -0.34309042 2.3853683 0.8608062 10.091527 1.2179182 -3.6043491 -0.33192137 0.7206993 4.8468103 8.89058 -9.436066 -2.4431863 6.5822306 -4.605022 3.0407991 3.4555063 -1.1463274 -7.828161 2.3594809 -0.82067966 3.6051617 6.438669 6.4650702 7.251767 -1.7960516 -3.8989 0.87812567 -5.3808546 -2.4674914 0.45451862 -1.5652021 10.735725 2.0445976 -3.575738 0.30095327 2.569992 6.6160574 4.2652073 -1.9452188 -1.5574236 -1.3653874 10.399391 6.4638457 -1.7128656 -1.9261831 -0.45289978 -3.0594783 -5.136366 1.4514409 3.9108896 0.6993351 1.3087548 0.09206561 2.2495928 0.6149984 3.725822 5.13448 2.8469493 -2.1296628 1.1491183 4.846526 4.1366305 -0.07052463 -2.1567512 -0.8831384 -3.2404487 -0.4943508 4.8820457 3.8190534 1.6155299 0.30354452 -0.481984 -0.13583413 2.8722303 3.739202 4.3617587 0.82528734 -0.8666612 0.6050892 0.51855975 3.1434178 -3.8453398 2.5700471 7.260751 -0.40709224 -1.8440044 -1.4553332 -0.96022487 4.196352 -5.8634415 -4.2377043 -2.678792 4.2310166 -1.1424973 0.9154175 1.6616995 4.5258446 -1.8634363 0.8899276 0.08376702 -1.5608763 3.7346182 -0.22364017 -4.5227976 -2.7712824 0.5077983 0.53076214 0.13547452 -1.8256406 6.1335573 0.1448984 -3.0911522 -1.6234568 -1.3152527 0.35732585 4.5379 3.520954 0.5025436 2.9172502 -1.151813 -0.6335117 1.3538555 -4.8574376 -1.2173433 2.1046753 -0.29947603 -2.193276 -0.018411316 -0.82160974 1.9710443 -1.2334913 4.082373 -1.7070986 2.9757745 -3.7508247 1.1117923 1.7638717 0.058208585 -2.2430975 7.8274245 5.50562 -3.6590922 -5.2202516 -0.9732226 0.9849034 -0.66743326 -0.7276216 -3.1780765 -0.22586073 5.0746846 -4.2872486 -0.51719624 -0.6293515 4.3707 0.9745619 4.6608715 -3.933658 6.452235 -5.2067323 -0.95498574 -6.4445186 -2.960949 3.2250693 5.5941973 3.11683	2-carboxy-D-arabinitol 1-phosphate is a ribonic acid phosphate. It derives from a D-ribonic acid. It is a conjugate acid of a 2-carboxylato-D-arabinitol 1-phosphate(3-).
20849043	0.31720054 0.7596312 0.28933224 -2.0159566 -0.34204966 -4.0987325 0.6798932 2.0633564 -1.3554667 1.3969729 1.3870683 -3.4513597 -0.023941122 -1.3665245 -2.029359 -2.011425 -1.9612368 -0.2581476 -2.664332 2.0418127 -4.065806 -2.799457 -3.1988454 -3.4115393 -0.9463538 2.6492438 0.7077157 0.7672111 -1.0628873 -2.5656152 -0.9760018 -1.842411 0.7092123 2.062938 2.1389306 0.72452456 -1.1899095 2.726528 -0.22741105 3.9955454 -1.2043138 -1.6079551 -0.9915352 0.3027108 -2.8631377 1.0367627 -1.0056431 1.2916955 -2.0946789 1.3633282 1.8931797 0.3960247 0.044013627 1.653977 1.7927978 -0.25974157 0.93167984 -0.30771184 -0.69365954 -0.718615 -0.48657927 -1.238449 2.6503901 2.1487358 -1.6578704 2.003591 0.8086259 0.62837154 -0.041128755 0.03906615 0.9077853 2.060837 -3.323346 -0.87117106 -2.2377517 -0.43475562 -1.1423984 -0.39168593 -0.6908008 1.6036294 -2.2433655 -1.8694596 -1.1700947 1.2786955 1.601537 -1.312735 0.588674 2.8672419 0.13580152 1.227983 -0.8529905 1.2630248 -1.4677081 1.0097752 -1.523942 0.63806355 0.3017295 -1.0978343 -0.64553386 1.0350037 2.214595 1.720772 -0.88219297 -0.9869762 -1.5441464 -1.2641757 0.8755203 0.3243013 -0.0815227 1.4974148 -0.20981492 -0.8138854 -2.453432 0.43350965 1.0844897 -0.9068687 2.2942939 0.11242761 1.7280564 1.9620595 2.0838926 -0.49771726 -2.8300662 -0.15889265 -0.5120305 -1.9961388 2.8226125 2.9205632 0.31635863 -0.20777032 3.682858 -0.6070473 -1.767831 1.7811853 2.3609183 -0.15522869 -0.03767979 -0.17959435 4.761313 -0.88770807 -1.0741086 0.25941473 1.7612934 2.80418 3.7417338 -2.8003976 -1.0290865 2.7837553 -1.5441833 1.2198876 0.34905055 0.6718358 -2.3292196 0.11223462 -0.22064272 0.704649 3.3375266 1.5080743 1.836973 0.006386265 -2.1777434 0.11328245 -0.9103568 -2.4318352 0.99816066 -3.2143552 2.815568 1.2992381 -0.9657799 0.6372086 -0.14959945 1.4177508 0.27684423 -0.401241 -0.07894482 -1.1220281 4.7118826 2.1880584 -1.952399 -4.4763913 2.6861272 -0.8700254 -1.354202 0.20383908 2.5754066 0.5637367 -0.93389213 -0.41778222 1.9491451 1.6267768 3.3855429 3.4842784 -0.067752406 -1.2355356 -2.8567567 1.4740027 0.7710378 1.4906436 0.6652291 -1.08688 -3.1164837 -0.82861084 2.1074207 1.8328115 0.13970295 -1.4005004 1.2467954 0.53413326 1.0466182 1.400447 -0.25462982 -0.00240767 -0.58067524 0.0070950836 1.6375002 0.8983675 -2.282782 -0.30853188 1.6605524 0.012414645 -0.2663479 1.4155128 -1.6828945 1.6120118 -5.174724 -0.96860075 -2.5811067 0.19840603 -2.5840416 1.8749423 -0.70016026 1.7232008 -2.6591182 -1.3584071 1.5150436 -0.010732263 2.581998 -0.81555694 -0.16466486 -0.07433553 2.2151365 -0.42708066 -0.5335118 -0.7630478 0.9461161 -1.2254919 -0.77493656 -0.34543544 -1.5412037 0.9193642 2.6191187 1.9460446 -0.1885699 2.6469176 -1.2694579 0.9826502 2.1102774 -4.323996 0.98562294 0.29805505 -0.25952473 -2.1944752 0.57944226 -0.6196289 1.7167832 0.75880563 2.5791187 1.3518018 2.8158944 -1.403452 -1.8983052 0.678323 3.0909326 1.5843184 2.483477 0.09448153 0.8891014 -0.5024924 -1.6024618 -1.1720159 -1.3040907 -1.2444663 -2.1135519 -0.9704796 3.1811996 -1.4816545 0.5185451 0.10057302 1.5046066 -0.63784003 5.0615425 -0.810019 2.0548906 -1.8442777 -1.3427075 -3.5849943 -0.6890315 0.73496825 3.126235 1.5869483	Homocysteinate is an alpha-amino acid anion that is the conjugate base of homocysteine, obtained by deprotonation of the carboxy group. It has a role as a fundamental metabolite. It is a conjugate base of a homocysteine.
131801240	-1.2631788 5.668276 2.5547633 -0.74146783 -1.166936 -16.56569 2.1782768 -0.90798265 9.46962 2.950995 -1.2540501 -3.5397654 -8.206139 5.869681 3.071552 -1.4157647 3.7907374 -6.117877 -17.604792 8.123493 -5.6537247 -12.092425 -7.886664 -3.8478963 -7.1022105 2.8805466 1.3229382 4.1409388 1.7673728 -4.0312095 0.69856715 -1.2409275 2.4781446 7.2267394 13.926382 -0.13690096 -3.187231 6.6948905 1.5239701 1.547868 -9.25808 2.6337726 -1.5552591 0.5319365 -1.7613013 0.15449621 -0.697731 3.7404141 -1.4722615 15.174375 5.9314876 -2.2866962 7.6268883 0.12919182 12.281046 1.6941713 -3.3317971 6.7516947 -3.1124072 0.08300462 3.4791203 -5.1440125 -0.074596494 3.7584436 -4.9753203 0.41744193 3.291223 4.5651283 -0.91139245 -6.742597 1.1465261 3.8826642 -8.18443 2.4194634 -0.3103119 -6.211095 -13.432642 7.963654 -0.21607652 2.5281184 -7.3462715 -6.913121 -3.8667119 2.3079288 3.8047602 -1.9555058 5.693664 2.1821582 4.021931 -2.0924537 -1.4457768 -0.9139042 -1.7870758 2.580051 -2.1359615 -3.0089872 6.313903 2.4328446 0.81538427 -3.8574057 7.2507205 -2.804171 -9.941445 -0.15398589 8.1724825 3.3155794 -1.2694693 0.19274989 0.46039778 2.2670488 -6.093606 4.65916 3.7762492 -1.5200456 11.203238 -7.6502123 -1.8390464 3.6597748 8.460471 5.36087 7.526049 1.2074739 -7.863827 -4.4026985 3.8887162 -14.533352 12.3988495 6.04677 -10.497253 5.450683 -0.38444558 2.426595 -9.047577 11.272692 16.623186 4.123214 4.8514466 -2.678475 11.209465 10.187818 -5.291211 -0.60411406 2.7850869 2.9007907 15.521424 -4.264072 -5.804438 10.88533 -8.658733 1.1846682 6.570733 2.9151773 -6.6005225 1.5468713 0.059736006 3.829315 14.085879 5.0309424 12.844081 -4.4128246 -13.872379 2.3988812 -5.011803 -0.41153502 3.485341 -3.0447762 21.39523 5.9008803 -8.495806 -0.79152834 6.2451854 8.758206 5.1116853 -0.3845803 -1.870792 0.99749696 7.3467727 8.693556 -1.2794026 -0.3389126 -7.621498 1.5490166 -8.833026 -0.608373 -0.24266544 -4.4001465 1.6706811 -5.7870774 2.0808942 -0.700031 5.7761507 4.763101 2.5366154 5.637732 0.07763471 4.6889124 2.1693249 1.0202334 1.0286602 0.54830825 0.47088075 -0.53676003 4.3990912 11.032302 3.3578436 0.22069179 -1.0560489 1.5243996 0.76256806 6.4479547 1.3402947 -1.7135503 -6.145438 -2.3007786 -2.9661453 5.637738 -1.2673426 -0.11566438 2.5306935 -4.327163 -1.4704983 -2.7983484 -0.5878752 6.9789934 -2.9399872 -8.357007 -6.2656527 1.2881738 3.460685 1.8134029 0.6180537 2.9814394 2.249877 1.9759424 -1.9937892 0.66008085 8.24272 -0.9535324 -8.821374 -4.297399 -3.1065147 -1.9744931 -3.0584698 -0.35503343 6.5583997 1.3837309 2.0880728 -3.9836965 -1.8249606 -3.5678418 3.497286 2.5767412 -6.081701 6.0821304 5.403597 7.6239595 0.94284475 -11.3780155 -3.9413543 4.110344 -6.147779 -3.136002 1.723942 0.1392282 0.19906655 -1.7330723 4.9668946 3.102264 7.509069 -0.24009883 0.43175864 0.28105906 1.8869611 1.8155329 10.934465 9.731007 0.025807202 -4.917207 3.6230347 4.582234 0.0448099 -3.1677363 1.4282441 -0.23008537 6.7784534 -6.476862 -4.954251 -4.2288623 9.033522 3.0509114 3.592698 -4.6034827 12.732853 -1.8342298 1.4652551 -11.331768 -1.7802984 -4.201789 6.364639 2.2579312	[(1->2)-alpha-L-rhamnosyl-(1->4)-alpha-D-galacturonosyl]n polyanion is a polyanionic polymer obtained by deprotonation of the carboxy groups of [(1->2)-alpha-L-rhamnosyl-(1->4)-alpha-D-galacturonosyl]n; major species at pH 7.3. It is a polyanionic polymer and a carbohydrate acid anion.
17038	1.0488818 4.609068 -3.2359772 1.187161 -4.319273 -2.3012729 -4.8626714 -1.0778332 -1.0775949 3.141351 4.505392 -1.7536732 1.1625735 3.5665197 0.9939242 1.4910865 3.6008456 0.66214293 -6.9429917 5.434355 -6.5769267 -4.437871 -4.598725 -3.1880918 -4.519051 1.8980656 -0.3917464 7.0522656 1.4746286 -4.7685337 -3.0054135 -2.980085 4.5322185 7.658356 4.7847853 0.55381954 2.7102566 0.55484253 -0.637638 0.71062684 -4.1599402 -2.0034087 6.9635787 -1.458953 -1.6972642 -3.1135423 4.2614164 -5.4191623 -4.216121 -0.4569255 6.5594654 -0.9283987 5.8697596 0.050550092 3.416365 5.893564 -2.253733 -1.01596 -2.5781639 -0.44746268 2.8928146 -0.90688443 -0.76008964 7.0892525 -2.368262 1.0116653 2.4762282 3.3019433 -0.062076353 1.09013 -1.3302585 6.783861 -0.9802263 -1.4458115 0.39991644 -1.6169434 0.6881035 3.3429325 4.461901 3.911889 -0.78106755 -1.8161546 3.0252116 3.628379 0.6057641 -5.3878446 3.081952 0.09986377 8.665427 -2.3290944 0.26856592 -2.737842 0.40487543 3.175107 -5.3742037 4.4056616 -0.30424118 0.11746687 -3.974528 0.008261216 3.9302514 -1.4709016 -4.804069 -0.45082307 4.068204 -1.0198815 -0.3140489 -0.3270875 -3.3024516 6.1393867 -2.025019 -3.7166805 -1.3558192 -1.6133995 0.7008111 -1.1470649 0.58350503 0.69847393 2.8591561 1.817523 -0.30575734 -4.728382 -4.2964516 -1.2882429 2.4108977 -4.5828114 7.1876287 2.5871098 -0.45212188 3.5810356 4.704717 -2.3329723 -7.4681926 5.582611 7.22158 2.1372173 3.480758 0.8727218 2.3493803 1.5106149 2.106864 1.2846534 2.218809 2.653617 5.174973 -3.6787128 -3.653187 6.0254216 -2.3014326 -0.798576 1.3717092 -2.5650005 -3.8003716 0.60725206 0.7903057 -0.050404027 5.618475 0.9160427 -2.1392758 -2.0092933 -2.026277 0.26166096 -7.3745484 -0.5771915 -2.9576483 -5.852897 10.146692 4.045812 -6.2045875 -2.3547704 -2.9858809 0.6693425 4.9676466 -1.6732056 2.5169437 -4.9609203 1.7355685 -0.02204115 -0.9406415 2.7221696 1.2610652 2.5141418 -3.2463262 -3.516522 2.8016448 -0.30972916 -5.1015635 3.6472797 0.34896892 -0.5275814 6.2419505 3.2030873 1.7882627 -1.567393 -0.76744175 1.9351397 3.6703594 -3.0645425 0.5035737 1.8034312 2.2877731 -6.046506 3.7440882 2.8446841 2.4105778 2.017316 -0.04698534 -4.0719204 0.82613623 1.0442219 0.43364075 3.2080135 3.4782176 0.7865482 3.956696 1.9070209 -3.3247159 0.678876 -1.7499 1.3814279 6.6297026 -8.041911 -0.7852929 -1.2556628 -3.9929192 -4.2143497 -0.5242131 -7.4765673 0.9670594 0.14898196 3.5798461 4.006094 5.1757135 0.3672877 1.5301427 1.7624428 1.1843327 1.7904832 -0.8660866 0.53209865 -1.4120573 -6.486083 -3.1947162 2.1059656 -4.408299 -2.002864 3.4267437 1.0233239 -7.2380085 -4.9974575 3.212324 4.8861766 3.341083 1.8493237 -2.1838653 1.5765463 4.306063 -3.0062556 1.3427953 -0.74587035 -2.9385142 2.1700077 -4.1070175 -1.338943 -4.576996 -4.708019 2.2163167 -1.2973934 3.812786 1.7058132 0.8798057 -2.6979587 -0.7548376 4.9757204 7.427547 -6.2393155 0.7804769 2.4216971 -4.0941286 -3.4485862 -6.4165335 -3.6332138 -4.718836 3.3803203 2.693671 -1.573715 -4.779581 1.125038 0.843858 2.1985078 0.92173064 1.2277385 4.6623597 -3.7791927 3.4976504 -2.4099996 3.389485 3.014988 -0.36650637 0.5638634	Captafol is a dicarboximide that captan in which the trichloromethyl group is replaced by a 1,1,2,2-tetrachloroethyl group. A broad-spectrum fungicide used to control diseases in fruit and potatoes, it is no longer approved for use in the European Community. It has a role as an antifungal agrochemical. It is a member of isoindoles, an organochlorine compound, an organosulfur compound and a phthalimide fungicide.
211457	2.0414987 3.5365424 -1.1061063 -1.2673516 0.3494146 -1.6991979 -3.4578009 1.5200542 -2.872722 2.1941667 3.1263926 -3.0703545 -0.9094835 5.7861986 1.2417525 -1.3963628 2.4587193 0.04153175 -1.6351149 3.077771 -2.7165675 0.68107945 -4.809888 -1.6450437 -1.2221462 1.2976391 -1.0027593 4.505826 -0.588859 -2.574606 -0.20240611 -0.7496655 1.2403954 1.338954 1.9522575 -0.4227232 1.7458022 0.008775234 -0.42588446 -0.8514398 -2.6002567 1.3385856 2.8792808 0.21575338 -0.7742172 -0.101833984 4.062069 -3.5292974 -0.85763115 -2.0566905 3.1948037 -2.1622343 1.255683 -0.17114219 -1.2994258 0.59265196 -2.3585656 -1.0058991 -3.8027072 -0.6368946 2.5702384 -1.1790558 -1.7477099 2.029485 -0.59888494 1.4607961 -2.2804594 0.005551249 -1.1297247 -0.14596124 -1.4669074 1.439159 -1.0395097 -2.105377 0.09385594 -1.5215752 -3.1690025 4.257862 2.371849 3.052072 0.49090165 -2.4231732 -0.71000075 2.2668335 -0.51849055 -1.8653169 1.6596475 -2.658566 5.49059 -2.0327058 -1.0055974 -3.5754952 -0.18913591 0.19985633 -1.685548 3.608695 -1.3912718 -0.13209102 -2.8096204 0.17287524 -0.36451864 -3.8909562 -3.3547883 0.61048913 2.1045887 1.3376732 0.111847386 -3.4964259 -0.7844354 3.0939589 -0.3763045 -0.6195958 -0.88482225 -1.6235764 6.2770343 -1.8715402 1.9021981 -0.0034915283 2.5087194 3.2500482 1.0158587 -1.5486499 -1.9490594 1.8950607 3.8557682 -5.819519 4.292555 2.738065 1.1331508 2.328288 1.9102706 0.6194127 -5.5304728 2.7625542 4.9464984 2.571395 1.7858778 -1.9892931 1.3263719 3.11371 -0.655081 1.7204443 2.810069 2.1614466 4.4166207 -0.84198916 -1.989379 3.5756066 -1.6191571 1.5240552 3.1596215 -1.4165597 -5.332177 -0.34269446 -0.80160815 -0.83788776 1.0753113 0.32296434 2.3998957 -3.7185779 -1.5037563 0.4135996 -4.504275 -0.91322017 -0.20836465 -3.9298675 6.311217 1.888916 -1.6606508 -1.6024269 -0.66387475 -0.37419188 3.8872838 0.28016597 0.77414244 -0.68389624 -0.16681442 2.0217109 -2.5226593 0.9073988 2.785204 0.8486463 -3.3615932 -2.9300976 2.5812182 -2.2686691 -2.3662271 0.9734482 -1.672094 1.053392 6.2289715 0.104415536 1.1197187 -0.8722435 -2.8504713 -0.76139796 1.4822797 -0.6022094 0.41653484 1.6437275 4.4919376 -4.1107635 1.5503367 1.6992912 3.057875 3.0635533 1.5779005 -1.356103 1.8552502 2.9601026 -0.3097872 1.3673174 0.08871207 1.0828693 2.574248 1.2987908 0.621565 -0.2671721 -1.608413 -0.39764237 4.9392157 -5.6739087 -2.2042756 -3.3887033 -1.3633846 -2.1378725 0.1558941 -2.672493 0.40063655 -0.15391874 0.2933159 1.4575998 2.445651 0.4976149 0.11199741 -0.73982835 -2.353332 0.22458082 -0.21016932 -1.0834585 -0.9408454 -5.9319835 -4.886343 0.71174365 -1.8492515 -0.5034546 2.265618 1.5021434 -2.6054597 -0.25869343 1.9146171 4.660966 4.1153097 0.15154767 -1.2267358 2.1271927 2.1251447 -2.9979677 -0.2344602 -4.0166698 -2.701607 -0.40577987 -3.925172 0.435464 -3.4721456 -1.1514488 -2.053385 1.39233 2.0879657 3.0213966 0.65262514 -1.4007303 1.018076 5.5186 4.745621 -2.7923043 1.1152261 1.3388063 -2.8282025 -2.008422 -3.9109821 -2.7048004 -4.4151983 2.640814 1.4308228 -3.4825327 0.40638995 -1.0250223 1.4680533 0.55464625 1.640928 -0.21103981 4.8538065 -1.0652595 1.6437486 -4.310505 -0.4979897 0.21508825 1.1054524 2.6323078	(S)-nicotine 1-N-oxide is a member of the class of pyridine N-oxides obtained by oxidation of the pyridine nitrogen of (S)-nicotine. It is a member of pyridine N-oxides and a N-alkylpyrrolidine. It derives from a (S)-nicotine.
12235229	0.97800004 4.241672 0.6792299 -6.004771 0.41183725 -5.5731635 -2.41018 5.4413686 -4.6363435 2.6565835 3.7606325 -9.710284 0.03837961 -1.3356152 -1.6852698 -3.6517923 -1.6160423 2.3277144 -8.652102 0.6938074 -6.0695567 -4.8693085 -0.622625 -11.364473 -2.0462387 6.7427316 1.2532097 6.411112 -5.287896 -6.7724533 0.32694203 -4.4625454 -0.5593835 6.6101465 5.519901 5.877742 -4.4406443 11.2665415 -3.1649446 6.9506097 -3.4297204 -6.3441434 -0.48936498 -2.1171978 -9.220783 0.70155895 -2.1827018 3.672727 -1.061239 6.950344 5.8022485 2.857005 4.624539 5.849663 4.274246 -4.6101913 2.9471033 -0.41656464 0.21168455 -3.0121841 -1.2863269 -10.276289 3.2423604 10.956231 3.3835297 0.47416967 0.7378164 -0.993265 1.2599678 -0.9310632 0.9012294 0.51650953 -4.559754 4.6312666 -2.704253 0.046610907 -1.2903901 4.6012874 1.312269 1.2743759 -6.1463566 -3.109937 0.75744957 5.870139 2.692498 -2.7485578 3.496569 3.6067092 10.222052 -3.6917562 1.5021472 3.5525663 4.0119395 -0.18457508 2.1272361 1.4356704 0.38591546 -0.21553762 2.3835156 5.1343617 4.4753513 3.6206894 -5.3180876 -2.789969 -5.6920104 3.0132723 -1.0893373 3.4151502 1.8585982 7.119063 -4.063295 2.78855 -7.3331075 -1.8105266 1.3124406 -1.9738861 -1.2823555 4.0596704 5.0097847 8.502104 8.265005 4.42783 -7.055034 -0.41390127 1.8663714 -9.296443 6.043763 9.72267 -0.94965386 3.8599021 9.460338 -3.6254973 -4.201169 3.3986242 6.370976 -2.84237 2.152361 2.5187 13.565175 -1.3349683 -5.9749174 0.57747734 0.6047478 5.3246737 9.457256 -12.875161 -4.0844455 7.5891643 -5.840668 2.236257 1.875834 -0.6200893 -8.073279 3.3253696 -2.9159188 2.436945 6.197346 8.828077 12.185779 -0.6433623 -8.955986 1.7401135 -4.411209 -6.5257764 5.233574 0.5647285 6.9726005 6.053008 -3.53407 6.497927 2.8013134 8.528547 -0.24908206 0.16036335 -2.983636 -0.16271873 12.406722 6.6375217 -10.163265 -12.070524 0.9215776 -0.33368146 -5.8027706 2.822476 7.111872 3.7247028 -1.8382423 0.48648775 5.319153 8.04631 3.0998068 10.517439 -2.5340328 -1.6505564 -0.044128437 2.0547254 1.5235122 5.948108 3.534753 0.13180202 -5.3194466 0.6436584 3.3811097 3.4677289 2.0792744 -6.243756 0.118784204 0.3900078 1.0868683 1.1656785 -0.8796104 -0.43718067 3.6099703 -6.413965 0.98229146 -0.07769572 -6.797211 -1.6650482 7.8214498 -3.8777478 -3.0926638 4.4521313 -3.8711317 4.9077024 -14.922327 1.4051497 -4.5635324 2.0536497 -6.5179114 6.6846585 0.21579993 1.3868556 -5.157491 -3.393211 2.167099 -0.92065656 8.89767 0.6709425 -4.6381736 -0.06490622 -1.0837272 -2.504693 2.2039237 -1.797804 4.8817925 1.9266121 0.92867184 -2.646101 -4.1628466 5.055535 6.57315 -0.24405521 -1.3820301 3.930702 0.62103105 -2.8130128 5.757242 -5.5077214 -5.8014956 -2.6274374 2.2662487 -5.3615828 -0.87146086 -2.9870586 3.7277393 1.4364885 1.7552724 -5.3750854 7.0330844 -3.7254016 -2.6643722 -3.0295997 0.12532133 1.8521899 2.951291 9.02779 -3.9704094 -3.8844793 4.623712 -2.9638433 -5.195687 0.28209424 -0.48151234 -1.680472 8.433651 2.2740555 -0.046649307 -0.17367227 6.9063263 4.1800194 7.521807 1.0970787 6.860806 -2.8401942 1.081612 -8.443671 3.2204297 -0.22198915 4.4387355 5.395264	(9R,10S)-dihydroxyoctadecanoic acid is a dihydroxy monocarboxylic acid that is octadecanoic acid in which the two hydroxy groups are located at positions 9R and 10S. It has a role as a Brassica napus metabolite. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is an enantiomer of a (9S,10R)-dihydroxyoctadecanoic acid.
11966167	6.152291 21.275126 4.2179065 -6.024084 6.218526 -24.787182 -3.8506265 13.601717 4.5062017 13.433088 17.118149 -13.45485 0.21733886 9.952046 6.8196497 -8.0877075 8.84047 -1.0101643 -33.74847 15.564902 -18.669096 -17.122929 -18.315542 -15.229518 -17.206778 6.0975614 4.806688 18.197676 -6.9041944 -14.409175 0.01144322 0.2226657 3.0485752 15.972923 20.841253 7.8035655 4.9772944 17.276451 1.3808694 2.5277288 -11.591077 1.7270985 -5.6457276 -8.157907 -18.201408 0.31088442 7.3972173 -0.13208613 -2.2825944 9.640892 20.328798 -0.4810879 11.30339 10.812179 17.57557 -4.425066 1.6310703 0.06286669 -8.366362 -13.437794 4.4433413 -10.927828 11.386193 16.442303 -5.6275268 -0.64879954 6.280756 2.2978253 5.8235207 2.5975745 1.4348044 7.6565247 -21.120026 8.277323 -0.51400423 3.0339563 -18.915348 9.843624 6.0464497 6.6396184 -7.7482862 -8.543369 -0.860598 9.914619 2.2049901 -2.5971982 10.549229 5.111777 16.075157 -11.047622 -4.212545 -2.288481 7.733797 3.8690526 -6.6454453 -0.7343422 14.100742 -2.4414427 5.2726965 2.6772091 10.342782 7.967904 -11.796235 -1.3248686 -0.27523398 -1.9752747 1.5728037 -0.46763378 6.7478347 21.34456 -17.582909 -5.1491632 -12.704635 -4.2302556 13.801008 -2.6929598 -4.427152 3.4437346 13.133132 13.139192 17.126574 -2.1946604 -23.075134 -0.2802348 12.462095 -22.231186 29.302664 15.249647 -5.135731 21.266838 12.194051 0.66258055 -18.735922 19.71651 27.107008 0.3464139 8.24739 -0.12222566 26.848475 17.87135 -0.43822306 -5.4527197 4.8344197 16.278893 26.669819 -22.87161 -7.210362 25.976961 -23.672876 3.266572 15.1309185 -0.09968068 -24.030012 4.477231 -7.24436 4.9283986 18.400623 20.41382 23.959358 -13.191585 -14.089108 1.7158732 -21.681648 -9.209718 9.38228 -10.967149 29.910587 12.350944 -15.585414 -2.9647365 6.1749377 12.492052 12.327372 -5.431567 1.3615015 -6.0323796 24.19843 9.130719 -1.0701497 -2.457731 1.3345319 -2.6483285 -7.0517764 -1.9801106 15.46499 1.0911381 -2.5031822 -4.6710033 1.824929 -2.269721 15.282632 10.824818 4.643301 -4.9175496 -3.5316842 8.621508 4.452312 -4.75737 -2.328141 -1.4611013 -6.311849 -9.807196 12.0635605 15.636684 2.352593 3.3746169 2.637268 -4.898536 12.27233 12.201609 4.195773 5.3775997 1.560841 3.5619345 2.1469104 12.334616 -4.7030907 7.430849 11.534525 -1.1926363 -3.527784 -7.9041953 -8.683212 8.561033 -15.770094 -9.22722 -6.5206056 1.5337826 1.9513286 -2.2665377 0.27437043 12.597812 -6.2363095 -5.8097568 -0.8055062 1.851971 17.005636 -4.800033 -4.563869 -6.438279 5.34673 0.3396669 -1.3940723 -5.2688756 11.10479 -1.7183734 0.6606302 -8.605083 -3.8992383 -0.46774247 14.423572 8.584994 5.0061035 0.86653244 -2.052725 7.5642033 5.1963043 -19.48057 -5.6592827 -3.3722503 -2.9852872 -9.08941 -6.2274694 -2.672882 5.53057 -3.4338017 10.4205065 3.4562824 9.034295 -6.463412 0.030419216 5.166359 12.718208 -2.460979 20.718327 6.1994915 -2.9165688 -11.491127 0.5387427 2.3555515 1.0829221 -4.5077457 -7.600004 2.185167 11.742914 -9.138767 0.04393533 -6.9660673 9.082447 -4.6230817 13.321584 -4.5317264 14.553935 -6.269591 2.3297844 -16.44505 -3.1277232 8.650722 6.1409745 6.8099575	Pent-2-enoyl-CoA is an alk-2-enoyl-CoA, a short-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a pent-2-enoyl-CoA(4-).
2197	-2.328056 5.590641 -2.796142 -1.9714472 -0.28758046 -5.458497 -5.538937 1.8924644 -2.7661743 1.699585 4.575639 -5.6114225 0.9303911 7.941943 2.5689862 -1.5653275 2.1721354 1.4839627 -8.149682 3.5274408 -2.915239 -1.6645083 -0.037667066 -5.0414915 0.41778445 -1.0379133 -1.3210747 6.4951034 -1.3616308 -3.7515197 -0.51340973 -0.9702551 2.7356825 3.207845 0.060889415 3.4817038 0.9822257 1.4337473 -0.89783335 -0.26521996 -1.6185764 3.8029017 1.8158355 -5.2959347 -0.7325299 -5.2094245 5.97042 -3.7624598 -0.6161041 2.2531767 6.2178 -0.63817394 2.5267034 2.7005105 -2.0137818 -0.34536472 -4.1209373 -5.7810507 -4.702285 -0.095448986 -2.4507792 1.6795616 -3.4809885 1.5110787 -1.1067014 0.9688153 0.8223961 1.922624 -1.2762098 3.8082125 0.08502218 2.3002002 -0.4066785 1.393088 -0.52607334 -2.9272702 -6.012047 6.7829533 6.445408 7.241075 1.7035699 -4.0684505 1.4158764 0.052805685 -1.6125562 -1.1145669 0.8330705 -3.318598 7.425002 -3.5723112 -1.6201627 -5.517556 -0.4736992 0.674882 0.22081158 1.2100542 1.1726794 -0.1251591 -3.7369914 -0.68900216 -2.9821496 -4.753838 -6.042093 -1.6050266 5.404831 1.9833106 0.09255708 -6.0315156 0.7772769 2.2726395 -2.927108 -4.459149 -3.8759665 -2.998552 6.0849276 -2.6399667 4.2697535 0.22098619 0.7819618 3.9005392 1.4391906 -1.0846138 -4.2051096 -1.2518128 7.6154346 -6.22354 4.5045676 4.3744473 -0.40215272 1.6400453 4.9783263 0.36274248 -6.3451195 1.4526134 6.6721315 4.085564 -0.93988556 -3.0775256 -0.24817406 5.666443 -2.0253844 -0.92875695 -1.8880942 3.2503233 8.783015 -4.4747496 -1.4675914 0.9248719 -5.554278 1.2040495 9.0116005 -4.3529906 -11.709378 1.9221425 -1.8081863 -0.5808931 4.4676385 -0.717743 -0.5853791 -7.4802675 -1.5126562 0.38186446 -3.9875386 -1.5750952 5.7512136 -2.9337971 9.379026 4.2564883 -5.0046244 -4.7673235 -0.48303157 -0.57732654 5.6668997 -1.3669695 2.4189177 -4.4273186 3.731307 0.29896837 -4.360031 2.0983598 5.8027906 -0.07359437 -6.269558 -2.8177981 2.305721 -0.9851905 -6.291543 3.0305302 -1.4676297 -1.0251961 3.7207892 -2.299262 0.9049523 -1.3630118 -5.011019 -2.760867 3.9558806 -1.5661421 -1.4768834 0.34116152 1.3462813 -9.51156 0.79494756 3.4986534 2.7980804 2.0224051 -0.36249888 -2.4739497 6.1806316 2.3465552 -1.1146425 6.7844396 2.1110718 1.042353 4.0853 1.9526321 -1.5594121 3.833918 -0.804322 -2.767788 2.7256885 -9.390352 -5.1379023 -2.2061942 -6.394956 -0.59430844 7.1192756 -3.100712 1.3170661 -4.1317163 3.1493165 9.002984 2.863287 -2.7959065 -3.218164 0.06895499 -2.975915 -0.44344077 1.2580624 -1.9077685 -1.2210649 -5.7171764 -4.263909 0.38641644 -1.2105217 -3.890091 4.294456 0.09581964 -3.244304 0.4753335 1.7563711 5.673895 3.184479 -1.054922 -3.7244947 0.117274284 3.3246636 -3.820841 0.80054456 -5.049914 -1.7626996 -3.9391055 -5.4653563 3.1206477 -6.2873063 -1.2647831 -2.0585444 1.6416342 -0.53848934 3.5970943 2.7627544 -2.928729 0.8825645 7.9357557 9.435849 -3.6081035 3.792737 4.909911 1.2654698 -1.084958 -8.914439 -8.487495 -5.6723876 7.7258844 3.3806343 -3.4608333 3.52013 -0.6876914 5.743139 0.30225652 -0.43158168 1.4222518 7.2519383 -2.0662131 2.351146 -4.004505 2.4828858 -0.01539246 0.26533878 6.2397423	Anisindione is a cyclic beta-diketone consisting of indane-1,3-dione having a 4-methoxyphenyl substituent at the 4-position. It has a role as an anticoagulant and a vitamin K antagonist. It is a beta-diketone and an aromatic ketone. It derives from a hydride of an indane.
57339281	2.759207 3.6854086 -0.7710413 -1.0840491 -2.9991467 -5.411697 -3.149684 0.5007528 -1.8226575 4.984473 2.6194348 -1.9826896 0.919345 2.0386114 1.6152873 -1.7197673 2.6324952 -0.10679884 -4.2133594 3.728709 -3.5542076 -5.1692367 -2.7769578 -2.7195191 -1.9928317 1.2351481 1.6758305 5.344105 -0.43864718 -3.5779784 -2.333695 -2.1681707 1.0344349 3.200896 4.151813 1.7868177 0.40993586 2.6184459 1.0100019 3.5568523 -2.6191766 1.238264 3.99691 -0.5909363 -0.41160575 0.34458023 1.51446 -1.8864934 -2.948714 0.9261875 5.392882 -0.5597185 2.9605708 1.3507575 1.9515157 1.8891596 -0.38630232 -0.45023766 -0.81596947 -0.2589446 2.9618223 -2.128364 -1.8086984 1.1915698 -2.046276 1.5685576 0.97865045 2.3579986 0.7769213 -2.1361525 1.8257332 3.6804407 -3.5630388 -1.84544 -0.28000346 -3.2361705 -2.5889494 2.040298 1.4988009 2.281184 -1.724391 -3.8298793 -0.33139938 2.0566173 2.5635376 -3.5034373 -0.52621126 -0.33647823 2.7982883 -1.1513808 1.0883555 -0.06312983 -0.060698003 2.0853112 -1.5920429 1.2139056 0.038294964 -1.739166 -3.8610644 -2.3364174 1.3058645 -3.5366106 -3.8648202 -2.064238 2.2227764 -0.6058701 -1.7268105 -2.641273 -1.0475456 2.456395 -1.16637 -0.94505423 -1.3221993 0.20450076 2.977946 -1.0821279 0.9867064 0.7214764 2.2166018 2.154302 1.8779628 -1.938999 -1.3584144 -1.982513 2.5309887 -4.390102 5.017529 3.2310145 -1.9731697 2.659206 3.0410337 1.4009647 -5.28062 1.9867458 4.1462603 2.1187615 1.443537 -0.14284925 3.600807 2.9729486 0.091901176 -0.2173646 -0.3037486 3.4040492 3.7619452 -3.0862558 -1.7905904 2.3657784 0.05950263 0.5639685 0.47083825 -1.6594998 -3.889078 -0.3963133 0.6575091 -0.52772844 3.8013444 1.2300096 2.2461574 -1.7138419 -4.7498116 1.4078158 -1.3202553 -1.7714663 0.08486712 -3.737623 4.6588855 2.388415 -4.1270604 -0.32394606 -1.1424309 2.186763 2.1675963 0.8231611 1.1501143 -0.6391928 1.0033672 2.5130327 0.58909476 0.37496132 2.9470222 0.7112871 -4.1336327 -0.72527516 1.2426718 -1.6840577 -5.086821 1.1729902 -0.2551195 1.2304001 4.2379394 2.6706681 2.3035069 -0.7012441 -2.298431 1.4447439 4.966197 0.7233127 0.764532 0.9281005 -1.160911 -2.4709797 1.160043 3.1989455 0.3477912 0.7034527 2.587825 -1.4488312 2.2112339 2.3702564 -0.18882059 2.086045 0.8799197 -1.3131602 3.6556132 -0.673453 -2.6914146 -2.7184756 0.7487872 -1.1694905 2.0465014 -0.18904647 -2.6495898 1.3588997 -2.7498603 -0.7402118 0.13584073 0.36520448 -0.92302936 0.11032369 1.6274666 2.3702765 1.0810926 -1.5930222 0.3820646 0.027968556 1.9020411 -1.4611834 -1.7279538 -3.2242715 -0.8439239 -1.7203188 -2.9963996 0.3845475 -1.3721306 -2.3451874 0.11176118 1.6440974 -3.112563 -1.537153 2.6527596 2.2649603 -0.76933837 1.6968528 0.6460801 1.4477435 3.8342252 -1.8576497 0.5412497 -1.7986388 -1.7997559 -2.0896387 -2.1330645 -1.1142026 -4.2701864 -0.9776944 1.3374431 -0.7264676 1.8150208 0.1906098 -0.83258724 1.2948254 0.68159443 3.4845574 2.0863967 -1.1511443 0.9857196 -0.10231243 -1.5890298 -1.610956 -3.6433716 0.16245131 -0.049361095 0.6205691 1.0555011 -1.9313006 -1.5810088 0.3078809 1.2834926 1.810547 1.781735 -0.6599727 3.4340463 -0.6287688 -0.08803779 -3.6294339 2.2394526 -0.8128002 1.6103287 2.5289104	3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid.
91972274	1.1913357 4.391226 1.1155001 -5.114219 -5.146582 -7.5540032 -4.8498917 -0.7318933 -6.357587 2.8589563 7.6032395 -9.403338 2.1730492 4.003997 -0.69257694 -1.9776388 -1.3681945 -1.3629811 -10.070038 3.9180663 -7.720552 -5.1104536 -1.1060293 -6.747726 -6.015053 2.795681 2.3572226 9.398084 -2.886666 -5.39447 1.2004554 -7.3442264 -5.2779803 5.39922 8.49973 3.7185364 -2.814777 3.9066114 -2.071454 4.9766965 -0.98217404 -3.5230668 -2.4433525 -2.5059264 -4.78798 -1.8357565 0.027749483 0.68360186 -0.8310758 6.563093 7.207687 1.8291789 2.3033335 4.7177167 2.4569306 -0.7064715 2.947313 1.4952348 -2.8304482 -4.09511 -1.5692335 -8.029396 2.1512492 9.756827 0.6063847 0.061562896 6.154576 2.172038 1.8469012 -3.5951989 0.06004396 4.596577 -6.2751675 -1.3482108 -2.4145565 0.4025276 -5.0238776 4.997033 1.1531907 4.33001 -4.452714 0.5724838 -0.530025 6.446613 3.4414754 -4.776706 0.47629562 0.51622295 10.283204 -1.5003034 0.24405266 -0.38832605 0.9541221 -0.34992725 -0.876067 7.3555465 -0.5405117 3.478057 -2.1523151 0.74091136 3.9376535 -1.0272233 -3.862125 -3.8049567 -2.2209175 -0.1488451 -2.9582815 1.3499639 -1.4801798 5.066393 -3.6199307 -6.2355623 -9.479904 -1.7332349 1.7653562 0.8305113 -1.94319 5.523874 4.504994 4.894827 6.2510033 1.2129157 -1.9725525 1.6210196 3.9254484 -8.884167 8.226361 9.814784 -2.0252988 1.2533932 9.404 -1.6579748 -6.098935 3.901199 3.9573789 -2.2083364 -0.06934361 1.1241652 9.619975 -1.119184 -3.5439353 -0.85529244 -2.266108 3.8378532 6.525315 -10.77137 -0.10127099 2.3658047 -1.1469767 -0.040073037 -3.8167028 -1.228071 -10.186118 3.3522651 2.2743855 -1.8412607 1.872035 5.5979548 6.954386 -2.346303 -6.7547503 3.368088 -0.3311455 -7.205143 2.9366107 -1.0544673 5.8934646 5.0968785 -3.8978693 2.848369 -1.4352472 10.437858 -1.360338 2.2096493 -4.0305324 -1.5936928 8.882891 7.8169594 -6.117261 -11.528209 2.9190085 1.3491272 -5.344077 2.4436665 5.487708 0.04399976 -4.2397194 2.200159 4.541003 7.269416 2.545281 8.115682 0.70388997 -3.819888 2.8509893 0.36237204 4.1370864 2.2426229 1.6355107 -0.20737867 0.56810886 2.028559 2.7394485 2.9468427 1.7326779 -2.0403395 1.1075907 -1.3090959 3.6709867 0.22659189 0.9940773 -2.5959306 2.0683022 -1.337573 0.7739606 2.3007414 -3.025792 -2.2891026 3.0883863 -1.5487919 -1.1344824 0.94983095 -2.5686839 3.3887522 -11.192289 1.9321334 -3.4336069 2.5765207 -4.9911146 5.553326 3.1147232 3.6492727 -1.5622079 -4.220981 7.1314554 -2.1166239 4.536338 -2.4928348 -4.502067 -3.2423031 -2.4242678 2.1461012 4.050179 -3.1562247 4.0042124 1.2422969 -2.7259238 -2.2853663 -4.9262333 1.7154881 3.7763891 2.470123 -0.38557124 3.1290915 -0.26489824 -2.9218442 3.388201 0.06700886 -2.4535365 0.99338245 3.4005487 -2.0887883 -1.6474222 -1.9011087 2.0936081 4.3921633 3.4306905 -0.277708 5.60674 -2.4137118 0.91946596 -4.666132 -1.9947497 0.48685464 5.399837 2.4678648 1.9563938 0.56029505 3.2614977 -2.751097 -5.84931 3.1758163 -3.2952824 5.661792 8.7215605 3.444262 -0.7872797 -0.43860525 4.329373 2.069603 6.8939 2.5020351 5.6691093 -8.200541 -2.2513835 -6.5392923 -3.2051303 0.88223815 0.36418068 2.9512055	Methoxymycolate type-2 (VIII) is the conjugate base of methoxymycolic acid type-2 (VIII). A class of mycolic acids characterized by the presence of a proximal alkenyl group with a trans C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
68072	-0.5628511 1.4953272 -1.8569238 -2.683804 -0.5247598 -3.8316233 -1.6365336 1.9992088 0.12583722 0.35654482 3.2268069 -4.7749786 1.2795714 5.437153 3.502226 -0.1566391 3.293639 -0.51809365 -6.2790704 3.108146 -1.1641253 -4.7204256 0.7599506 -3.7628572 1.4249212 -0.4789328 0.5163693 3.5778937 -1.8487111 -2.3464758 0.0136282295 -0.8458458 1.9950936 3.7301023 0.25575328 3.6807911 0.55792683 1.83134 0.3686321 0.0831866 -1.5214837 1.7149067 0.6991801 -4.2358494 0.24542536 0.110307574 3.709903 -1.1786213 1.150032 4.818309 3.1443667 -0.36495972 0.7376979 2.5811965 -0.55877453 1.0352261 -3.4623675 -2.0776978 -0.6226797 -0.72917813 -1.4399989 -2.1064878 -0.15091461 0.65705264 -1.8934281 -0.35671008 0.735077 1.731168 -1.1820775 2.3395605 3.2021856 0.49863958 -1.4397877 -1.0117251 -1.9833186 -2.7561736 -4.110942 3.7027793 4.696122 3.8706021 0.79719 -2.502527 -0.17139517 0.75428706 0.72991395 -1.1740675 -0.8986411 -0.6563241 4.302823 -1.8459089 -1.2293648 -1.882495 -0.30125415 1.0450823 0.9190077 1.4580182 1.3136415 0.5983773 -3.6196926 0.17398673 0.35321587 -4.9992423 -4.4718013 -0.90815794 1.9569955 -0.05311709 -1.297046 -2.285849 0.79542756 -0.8493527 -1.8787713 -0.7583733 -1.1047868 -0.843923 3.0625627 -2.4267664 1.9565657 0.09131135 0.44124532 4.05542 1.9346409 0.18138094 -2.498269 -2.1835885 3.375846 -3.1953404 3.2164392 2.6680758 -1.9165325 0.999465 1.7831475 1.2995393 -5.4709816 -0.37170863 5.148241 2.8863494 -0.34069803 -0.99460226 4.915085 4.5435343 -2.0732813 -1.2567003 -2.785991 1.731447 5.792479 -5.505851 -1.6402466 0.9272486 -3.1905432 1.142518 3.2072983 -1.4628102 -7.5958924 1.3788016 -1.0133865 1.3219026 4.257783 1.2411463 -0.14473788 -3.9880378 -2.186681 -0.513542 -1.2178978 -1.405172 3.4857292 -2.5634217 5.69761 2.6817262 -1.6917846 -2.0972764 -0.07299777 1.161892 4.140184 -0.9550019 0.42537183 -0.47493556 3.5020387 2.6458268 -1.4883517 1.495105 2.8962266 -1.4860309 -4.8833146 -0.8363275 1.8307284 -0.9310905 -3.541515 1.3514777 -0.7136802 1.9546942 3.070422 0.51989937 0.59138 0.071294844 -3.984794 -0.85056347 1.6924214 -1.9394956 -0.481399 -1.5290531 -0.2280845 -3.374176 0.8937821 1.9911805 -2.080709 -0.7998221 0.5651681 -1.7917103 2.9820595 2.2864048 -0.3735006 3.3296502 -0.054865606 -0.03281822 2.7722356 -0.4196347 -1.5005311 1.8939126 1.1083732 -1.9935703 0.35988563 -1.740923 -4.179841 0.4210445 -4.009726 -0.8375539 2.4542625 -0.11926749 -0.17247966 -2.8582683 2.7284553 5.5741363 0.12138572 -1.8894173 -1.913986 -0.06347984 -1.3933475 0.8467439 -0.19124138 -1.6411971 0.70601195 -1.9161687 -2.3270895 0.41184944 0.6383868 -2.2886796 1.2947989 0.2509432 -1.5221758 0.81825703 1.2642348 3.7421904 0.7334824 0.49121666 -1.7737142 -0.6797433 1.6516416 -2.587332 1.0457431 -3.125266 -0.18163371 -2.8824394 -2.7514832 1.5689924 -4.474871 0.16251577 1.0397744 0.3762225 -0.2640841 1.558451 1.2347755 -0.5455648 0.6209892 5.7130184 3.352429 -2.2049716 1.5895181 2.6245425 0.59654087 -0.628605 -3.904129 -2.0020576 -1.1483598 2.6280026 2.9313328 -3.0453787 1.6444315 0.5709181 3.0782366 0.5856737 1.3139957 -0.6257411 3.0258856 -1.761863 -0.2618029 -3.8170311 1.5904908 -1.4955822 1.5442061 2.011294	O-orsellinic acid is a dihydroxybenzoic acid that is 2,4-dihydroxybenzoic acid in which the hydrogen at position 6 is replaced by a methyl group. It has a role as a metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It is a conjugate acid of an o-orsellinate.
134160293	-1.6763692 13.702063 8.464527 1.176535 2.9128675 -34.741108 2.839913 -0.32820418 22.159143 5.8971014 -2.020524 -9.050205 -15.833247 13.249688 8.922043 -4.787785 8.245381 -12.701535 -42.48353 19.408968 -9.154641 -24.77522 -18.960056 -9.164407 -17.917759 4.9531646 2.5414107 9.74924 2.6380277 -10.186611 2.891632 -1.4636617 5.938743 14.574341 29.966473 -0.51368624 -7.6649475 17.4772 3.572821 -0.9096629 -20.645893 6.4403133 -3.0479407 2.9314213 -4.733664 0.48612022 -1.0051594 9.645111 -1.0757099 34.851532 11.533383 -5.0052986 15.8757925 0.73509645 25.851189 1.2138193 -6.484722 14.254028 -6.056053 -2.3791783 6.110869 -12.900019 -0.38998988 10.212353 -8.450269 -1.7252351 5.8328085 6.9218087 -1.5174956 -14.43283 1.7472043 7.9935017 -13.728794 9.737275 2.390813 -9.431762 -26.955229 20.850708 -4.4906273 4.0493145 -13.637565 -12.156801 -7.2289314 3.4962494 7.6735444 -2.1377664 16.40831 5.1640196 12.218755 -7.7689037 -1.7786999 -1.6894522 0.22897108 3.4760697 -1.8165957 -9.591763 15.300782 4.8705997 0.6362167 -5.8206353 14.860594 -0.5242283 -22.720491 -0.42109665 16.034891 8.529273 1.5417206 2.5688634 3.7820776 6.8771744 -10.7225065 10.670157 8.119728 -4.688147 25.266996 -15.177488 -8.843556 6.2306 18.899967 12.144313 17.448662 5.007258 -21.39645 -6.5973105 9.139384 -35.15099 25.669035 12.809815 -20.816048 13.614264 -0.76435363 5.4660316 -17.636683 25.277615 37.459297 8.937086 11.204031 -3.8666124 22.546347 22.695368 -13.589855 1.0263163 6.823375 6.0594115 38.300407 -10.974203 -13.853948 26.96052 -21.15071 4.5862803 17.755444 6.5098915 -15.462015 5.1475344 -2.217136 13.506427 29.477306 17.000809 32.228065 -7.314105 -29.712528 2.397803 -13.536038 -1.419727 10.700103 -3.9871244 49.034607 12.287088 -15.02141 0.25540254 14.028886 18.03969 13.651214 -6.353413 -4.978124 3.1048098 21.397434 18.385994 -4.0826817 -0.90923035 -18.674047 4.6214557 -17.567171 -0.8384345 3.5510979 -5.992556 6.8726053 -15.541499 4.0816293 -3.6004827 11.20541 9.028398 3.2295706 11.64679 2.0115113 13.651474 1.4317579 1.6398125 3.3379838 3.4155705 0.6922659 -2.449421 9.265905 21.856733 10.2049265 -2.7834759 -6.3492002 -0.246385 -2.2354996 13.956673 4.27213 -4.8474536 -14.726596 -7.686609 -10.169562 14.655252 -3.2552345 0.80560243 8.994283 -12.53841 -4.61137 -3.7869816 0.16033493 15.518 -6.451409 -17.130968 -17.649286 2.6253157 9.643722 5.9015765 1.3721195 4.121084 6.8513975 3.1742644 -4.9296446 1.7330977 21.756432 -0.44910944 -23.294312 -10.851677 -6.915104 -5.4957943 -2.0340638 -2.2284367 15.787065 4.4110065 2.3425677 -13.705826 -3.1567912 -3.285762 4.6411824 6.1906905 -10.481175 9.119249 12.683984 16.718704 -0.81242645 -26.42993 -13.464066 5.7774014 -13.59607 -9.717835 5.0716 -1.0701096 3.9047966 -8.749972 13.001582 6.877504 13.8357525 -1.6669413 0.9340657 2.9013844 1.586455 -0.5585444 26.432829 26.209158 -0.86255115 -12.122059 12.394893 10.852959 3.6759245 -7.3768306 1.7619386 -0.6542287 16.313147 -14.824173 -10.24642 -8.8719015 20.600435 6.1595273 5.561804 -8.882453 30.137957 -1.2801671 9.40749 -22.257689 -4.007899 -6.792157 12.313589 7.4549904	Alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is a pentasaccharide composed of a mannopyranose and four arabinofuranose residues in an alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
19756061	2.5136328 2.4555404 2.1173148 -9.005307 2.3455632 -4.2263856 -2.3961763 6.332797 -6.60549 3.8064146 4.9898367 -11.173682 0.71196985 -2.6620123 -2.412679 -4.798829 -3.6029427 5.2468753 -8.772895 -1.1924103 -6.9882555 -3.5679114 -0.42283797 -15.327636 -2.9322486 9.085371 0.32160926 10.177614 -6.696243 -4.9918885 1.9867562 -5.566945 -1.9766097 5.9991727 8.2753315 6.136739 -7.3202825 15.504076 -3.6537292 7.6277547 -2.3654747 -11.4552555 -0.78064376 -1.9888947 -11.025686 -0.8042109 -3.337819 4.2822223 0.32511234 8.630616 6.625617 3.6673825 5.709844 5.8989315 4.3393855 -8.856182 2.1883588 -1.3372741 1.1667186 -3.662024 -3.4122534 -12.738379 1.7100211 14.677114 7.6834683 0.4015152 -1.1511638 -1.1046861 2.2195947 -2.7155578 -1.5916975 -2.8971379 -4.654902 6.73571 -2.3035545 0.11677963 0.04324787 7.7270355 1.1195357 1.061178 -7.806193 -0.6600259 0.33591732 7.4913836 2.8240175 -0.4941305 4.872188 2.462129 14.650427 -6.140586 2.8209987 7.5274663 6.1659346 -2.696794 1.3188181 -0.6971877 0.39758664 1.012605 5.171658 9.802737 5.6396475 6.051883 -5.5711465 -0.2038528 -9.672102 6.4522934 2.2529216 3.8197055 4.076376 10.117694 -5.3860188 6.519719 -8.899104 -2.1047077 1.8809669 -1.8401345 -1.0992504 4.7104425 6.47277 11.940148 13.061008 5.638595 -9.152208 0.5809764 3.4244432 -15.530719 7.5007377 11.462973 1.4786972 5.2373915 13.757688 -9.02566 -4.7854757 4.6200943 6.561562 -2.9408782 5.724398 3.75931 14.93181 -2.168836 -9.387806 2.1494367 0.15375862 5.0728807 11.467022 -16.644209 -6.5103927 11.896241 -8.922398 2.1057403 3.4684052 -1.0171275 -7.4036303 4.3157215 -5.9711814 3.6458945 6.367657 11.646124 15.8288355 0.22195013 -9.63306 1.9968171 -6.894621 -9.122433 7.9043727 2.6637716 6.359926 11.008427 -4.4602933 7.791714 4.207363 10.233612 -2.5632586 0.9069035 -3.958283 -2.0381668 14.537131 6.156307 -15.4044895 -16.453314 1.1640583 1.6838411 -4.8358803 1.5288624 8.20352 5.2091713 -1.7436752 1.2251505 6.270868 10.8647785 2.344559 14.390382 -4.9039893 -0.34976232 -0.4169346 1.7280762 0.07145973 7.7221985 6.274971 2.495724 -7.2209487 -1.1613442 4.6695657 5.0872226 1.9046428 -9.927637 1.0180575 -0.14887975 0.03918104 0.4559117 -4.5340095 -1.6642287 5.32312 -10.536312 -0.6957191 -1.4351227 -7.995676 -0.9776455 9.177523 -4.734307 -4.340285 5.1663976 -5.8934846 5.0996547 -20.670898 2.2331178 -6.036095 0.53988636 -7.0802894 9.260389 -0.6622043 1.6966723 -6.3078785 -4.580116 1.4337168 0.23255607 12.403663 0.966034 -3.9414072 2.068168 -2.3887057 -3.7639942 4.7130938 -3.115645 4.1661615 5.479694 2.9223769 -3.9093182 -5.089773 7.646381 6.2011366 -1.7327571 -0.83034325 2.76999 1.3465619 -4.0014963 5.4651017 -8.444222 -8.336108 -4.1375356 0.8088453 -5.800798 -0.8265674 -4.3126926 7.2583427 0.123622894 1.7922628 -7.611508 8.8254385 -2.7168155 -5.8286586 -5.7639966 0.76708925 1.8592654 1.4469802 11.719712 -3.995179 -4.400378 8.699723 -5.564703 -6.646661 -1.6086521 -3.6625874 -2.5645401 10.14121 3.894678 0.91544443 -0.07104771 7.20432 7.020668 8.792676 3.6710968 6.016267 -0.51521134 3.0653539 -9.335759 6.5957117 -0.5231993 4.3278446 6.367151	22-methyltetracosan-1-ol is a very long-chain primary fatty alcohol that is tetracosan-1-ol substituted by a methyl group at position 22. It derives from a tetracosan-1-ol.
86583359	-2.5991876 6.82519 -0.7157789 -9.510353 1.4552366 -13.211705 -4.269526 5.347896 -7.7207165 1.8843849 6.75388 -9.463507 1.7530535 2.2139213 1.6294458 -4.5757794 0.42272058 0.28430045 -11.8505945 6.7876883 -9.568103 -6.128629 -1.9689392 -10.163588 -0.5834517 0.69699025 2.9553123 6.2367635 -5.222689 -8.239074 -1.7070992 -4.6319885 3.0007992 4.911873 -0.1048462 6.796159 1.959555 4.5893197 1.0709991 8.66895 -5.243341 2.2580693 1.3066258 -3.1708333 -10.245435 -2.7029624 5.42114 0.27658245 -4.085733 7.7472205 9.036706 4.4373136 0.802164 5.7484107 1.9607584 -1.0561708 0.6210479 -2.393798 -3.2683742 -1.2962483 -2.1281223 -3.197475 5.4716654 4.0287 -6.267853 6.2136803 2.8075821 1.3138218 -0.9637141 3.6860747 1.1154747 7.06432 -6.1240087 1.9762192 -4.685546 -1.4629036 -5.4577136 2.7557824 3.2670105 9.476441 -5.152817 -6.7412233 -0.75042117 3.5788336 3.086118 -4.4351163 1.69616 2.4836938 7.845564 -0.36779124 -0.6495478 -5.064627 -2.051583 4.7003746 0.026706818 1.2699152 0.23474552 -1.0804448 -11.002393 0.7448285 0.90568465 -0.087440245 -7.2867775 -7.306616 3.410147 -2.3578148 -2.0533578 -2.7851813 0.6298915 4.1067867 -6.2753487 -8.109069 -8.265964 -0.33129984 4.6255593 -4.683319 6.8373647 5.110484 2.3135438 7.4228463 1.4312423 -1.2216911 -8.3790655 -2.044447 9.806693 -8.876467 8.730197 13.546614 -0.08171721 0.44215086 12.037112 2.6931572 -9.726429 5.8816404 9.06311 0.69825286 -5.3075466 -5.651284 10.755012 0.86269313 -1.8365235 -1.8605863 2.059291 8.291353 16.183853 -13.321708 -1.5557513 4.0328298 -9.138605 2.2467034 10.545187 -5.9845448 -12.293682 3.1401157 -3.0345948 1.7421672 8.676631 3.1863647 5.5705194 -7.946299 -8.752896 -0.35492104 -4.2453876 -7.7156854 5.6330585 -8.199249 18.415014 4.480247 -4.711869 -2.766695 -2.6852484 3.3151891 7.5821023 0.40914986 1.9366245 -5.3724804 15.065675 5.8794413 -13.792401 -10.535753 12.046546 -3.3922772 -9.8884115 2.2171082 8.643787 4.3157473 -8.069444 2.279376 1.846926 4.6744084 12.718523 3.58325 2.6434367 -6.969366 -6.9033656 0.589229 5.0949054 3.0805676 0.9151049 -3.8054454 -5.350971 -11.457586 1.9996972 5.0259438 0.029985014 -1.8112895 5.5373683 1.1600229 9.665965 6.2018175 1.4233983 6.4087825 2.3649397 0.28608578 6.188818 3.3345282 -10.166716 1.6969117 3.9338348 -2.708808 1.2292411 -3.240126 -8.776442 1.5340776 -13.022868 2.0695522 2.6735017 1.2686716 -6.2020154 1.8431885 1.9501679 9.512562 -4.5865107 -4.141976 -0.5111375 2.3012722 1.1744173 0.22152707 -0.42192063 0.16399954 3.5089154 -2.4452245 -2.7282007 -0.6493639 2.0020397 -7.125723 0.6282 -1.6838837 -7.8807373 3.8591475 7.121258 8.924873 0.10319306 2.6374366 -7.020402 0.3568203 10.153815 -6.0891504 2.313145 -5.063662 0.21591187 -7.7656198 -5.029416 2.1247232 -4.2755017 -0.7579728 2.384259 3.686613 5.617824 0.21809238 -0.78419363 -0.043641314 3.3565164 10.762418 13.690749 -5.4010773 0.7751015 4.9316998 -3.5312061 -1.3346784 -9.876556 -6.0636396 -3.5879712 8.408102 8.730312 -2.5407069 5.7713404 1.0291053 7.0012717 -2.377599 10.846918 -1.156527 8.29409 -5.1224284 -0.8376825 -7.4717665 2.8111987 -0.48461694 5.0274515 5.452292	Phe-Tyr-Asp is a tripeptide composed of L-phenylalanine, L-tyrosine and L-aspartic acid joined by peptide linkages. It has a role as a human urinary metabolite. It derives from a L-phenylalanine, a L-aspartic acid and a L-tyrosine.
86583452	5.250884 8.967797 2.6671505 -8.942281 -1.7254949 -7.937866 -6.934331 3.9207406 -12.760662 9.382485 15.695912 -10.247995 5.7051816 -0.38445997 0.34380117 -5.103237 3.0899627 8.805159 -14.630877 1.6019378 -3.9001515 -3.6584892 0.5211613 -15.473066 -6.5334425 9.343794 2.9160976 14.70693 -7.3511796 -7.7877917 0.20844766 -8.858233 -4.6205635 5.832011 16.8667 10.149608 -2.4944615 14.900085 -1.9024396 10.411662 1.5675629 -15.309651 -2.3879697 -1.9289134 -12.06398 3.8464377 -1.5314751 3.0765576 -4.2942505 6.8960824 12.46077 8.047579 10.328823 8.861893 4.9773726 -9.20564 -0.42924136 0.51695085 0.9725039 -5.1575885 -0.6394252 -14.244721 -0.8029096 17.431652 6.32183 2.278459 1.9713185 -1.369045 5.8070216 -12.215808 4.910662 -3.3807445 -6.1281185 3.8255332 -2.894359 4.4622307 -3.0481782 10.573289 5.084113 3.0234249 -7.6344323 -0.15540355 3.587747 13.76569 3.2905848 -1.9023799 -0.09490937 1.5967973 15.328471 -10.504707 3.5854738 5.586784 10.486327 -4.3252254 -2.6522825 -1.1192456 -0.7308785 0.60129434 3.0586076 8.007709 7.0446196 3.78796 -8.017503 -2.4034681 -11.766441 8.118385 -0.37448502 2.5561137 6.813503 11.015663 -7.0882335 3.42811 -14.510418 -5.3056836 0.13408469 1.6360488 -8.630902 9.393003 10.58196 13.69352 20.312346 2.0658174 0.96551627 0.41796505 11.027992 -25.198414 12.029257 19.451424 -5.130339 12.739751 15.884845 -11.241587 -6.355209 4.002663 11.362108 -5.632396 5.827331 0.31801134 17.030174 3.0019038 -5.8933434 0.76883405 4.01837 7.420687 13.608294 -21.649677 -5.4091806 14.1682625 -10.412572 -0.8072321 -0.4549272 -2.1267989 -13.23546 3.0390308 -4.159424 3.309336 2.587413 12.277021 19.507956 -2.6177285 -14.663837 7.877552 -2.9841678 -8.859175 13.249256 1.5357322 4.014662 14.167477 -5.30967 9.189922 1.1777728 11.695557 -1.7124287 3.9188688 -0.8300242 1.9616461 17.46681 5.0979586 -12.615742 -12.206579 1.6886133 3.8325555 -6.7481966 0.68920696 10.64488 3.6968837 -5.1871142 -1.7329572 7.7877183 11.635599 2.995277 17.10748 -0.7094078 -2.4458094 2.0280113 7.3296127 6.429146 7.3596234 8.115491 3.0704691 -3.2905035 2.151765 4.015415 0.47205245 5.048448 -9.194987 1.3116912 -5.0056696 3.6591527 -2.3092453 -5.913698 1.9622787 9.733365 -13.232964 4.3871675 -4.8146205 -2.1634326 -8.708909 9.362846 -6.673241 -5.840125 12.993363 -8.452611 5.3076377 -25.05742 6.193093 -10.693547 -2.7564366 -8.142905 9.480976 5.3258686 3.2443178 -3.1509016 -7.068042 4.025891 -0.61616576 15.133165 -3.3999934 -9.945418 -5.66481 -2.8500838 -2.969633 3.242673 -3.4602156 1.8119427 7.0204043 -1.631683 -0.118826434 -6.462004 16.930853 11.870949 1.672639 -1.8361543 4.549057 4.461336 -7.2872686 12.806504 -6.9174986 -11.717343 -7.1782713 5.831748 -6.9777727 -4.228137 -6.1610947 4.412085 2.7543013 7.828286 -7.059081 13.111986 -4.1011653 -7.2739177 -3.7698488 -0.41743332 4.297367 -1.5064887 17.791725 -1.5927659 0.28362346 11.074693 -7.5001373 -9.841126 5.8030615 -6.6793323 1.244813 12.028845 10.507892 2.1436584 -5.644961 9.609978 10.852721 8.724624 3.2504778 7.7628927 -1.9153047 5.619583 -4.2398205 4.8815393 0.7264456 3.0474744 3.20498	(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoate is a hydroxy fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a hydroxy polyunsaturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoic acid.
71581055	8.727779 27.069693 5.5683613 -10.112848 4.784444 -28.744867 -8.160355 14.494485 -3.906498 20.039917 27.293747 -18.236813 3.8107617 10.503843 8.294624 -10.240526 13.642143 5.035556 -42.411835 17.052423 -18.04968 -18.420435 -17.712421 -22.458893 -20.741844 11.304978 6.3147216 27.566193 -10.470149 -18.761864 -0.32355407 -5.4727206 -0.38214004 18.191488 31.250557 14.461968 4.8157306 26.09736 0.8663651 8.061755 -9.557754 -7.2131433 -7.24871 -8.895349 -25.735527 3.1787481 7.628667 1.3087755 -5.663481 13.454495 27.656635 5.201595 18.571207 16.218332 20.110155 -9.475408 0.043821603 0.6627901 -7.4662886 -16.628296 5.0665 -19.793837 9.718417 26.376648 -3.345506 0.017113335 7.952593 2.3739557 10.0795145 -6.3063946 5.6784973 5.7157745 -23.643435 9.811098 -0.7639713 6.5487943 -21.408226 16.969063 10.190462 8.796166 -10.741669 -8.221588 1.9575068 19.527632 4.550145 -3.2136123 9.297042 4.9900417 24.54471 -18.787203 -2.5011103 0.51512814 15.839943 1.4003924 -9.128707 -1.7320658 13.433947 -1.908833 6.521026 5.9670324 13.562994 8.934354 -16.653467 -2.929599 -8.140046 2.4285786 0.3569532 0.17185621 12.00698 28.109877 -21.449688 -3.8992712 -22.79935 -7.5491757 12.274961 0.34668565 -11.01179 10.030385 18.232544 21.040335 29.686857 -1.952873 -19.468538 0.1777995 21.003181 -38.770237 37.287975 27.127327 -9.915119 31.247765 21.149199 -6.5432506 -21.928684 21.835045 34.50118 -3.727211 10.950877 -0.329773 36.281185 21.750229 -2.8115227 -5.6107755 7.8072963 20.467478 33.837414 -35.555473 -9.987863 34.288754 -30.260769 2.4359713 14.720778 -1.7476097 -32.440147 5.6908836 -9.917157 7.338587 18.408148 27.321241 36.243248 -16.05875 -23.548958 7.0687356 -22.405499 -13.416023 17.448257 -9.689653 30.571072 21.18599 -18.355742 2.3553302 5.8365674 17.268606 12.771145 -2.3205802 2.1619713 -3.2768507 34.402157 11.199239 -7.3089995 -6.422859 2.0680254 0.1645935 -10.648968 -2.4743145 22.437138 3.2663236 -6.3591948 -6.393527 5.969967 3.9101055 17.116251 19.889208 5.674846 -6.7261457 -1.9310246 13.553708 9.707818 -0.019038346 2.7643502 0.5567275 -7.498282 -8.333389 14.197151 14.256764 6.7933583 -1.4180013 3.0498176 -9.145628 14.461101 9.948182 0.9959886 7.6342416 8.254975 -5.27752 5.6549215 8.719786 -2.9878442 0.12024021 17.010845 -5.4841833 -7.2535563 2.2529387 -14.142753 11.195555 -30.186064 -4.0236783 -14.055965 -0.1401813 -2.759866 2.1298594 6.0043807 13.615068 -7.5165105 -10.801401 2.0499296 2.557686 26.461283 -7.1633286 -12.313656 -12.00964 3.5583847 -0.5266344 -0.54721946 -6.900343 10.377599 2.0860393 -1.683706 -7.8638783 -7.46152 11.100886 23.042856 10.517708 3.6166146 1.9199351 1.9578896 2.5267406 13.8759985 -21.295387 -14.022436 -8.869337 1.5725136 -14.140939 -8.863296 -6.3016787 7.830949 -1.9156446 15.969375 -0.5834649 16.326075 -9.025851 -5.2648544 4.544066 12.628197 0.23287979 18.595726 17.91242 -4.2348385 -10.21196 7.1460805 -2.217285 -5.14923 1.6694285 -10.707216 3.6196563 17.733685 -1.5076109 1.9747667 -12.038646 15.167297 1.3066243 17.264793 -3.3259132 18.52562 -6.7699237 7.0197678 -16.799257 0.3807979 9.41792 6.413845 8.372642	(7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA(4-).
66601773	4.8983045 13.568871 -8.670354 -5.1618257 1.9043127 -5.5076065 -18.171492 2.2663796 -5.991676 7.020552 8.911604 -8.150037 -3.942863 19.177956 -3.0463731 -3.0465899 12.753468 -0.85700315 -12.95238 11.075412 -12.730346 0.5568285 -3.7492623 -10.677878 -8.316284 -0.36341602 2.4338427 11.309409 0.83273786 -1.2429504 -1.0183696 8.141832 5.6168246 12.770502 1.9383471 2.320384 13.122625 2.9908593 -4.144771 -6.1929245 -6.6244726 1.107625 4.252795 -2.7296128 -7.1135497 -5.2803884 12.086301 -12.728974 1.3876803 -1.0787871 8.164061 4.9214544 7.8574214 2.0546603 -3.7215247 6.4123197 0.17030463 -8.358355 -8.691463 -4.2391095 6.7189646 -3.517576 -0.808084 6.4399877 -2.9700134 -0.46917295 0.90135837 2.3586845 1.8587873 5.1623693 -2.023955 5.895011 -4.267176 -3.0940454 -4.533651 -4.6240335 -2.4463425 10.969305 17.41243 5.5039043 4.786217 -7.6288095 1.2619423 3.231803 3.1050675 -6.412063 3.2204218 0.7092861 18.444918 -7.4696474 -12.44131 -14.635644 0.30268177 0.0015642941 -3.9334438 5.6566844 0.81675327 -2.4700785 -6.2643967 6.6318974 4.3314915 -13.310794 -7.5685096 -4.1374373 2.6648405 7.121881 -1.3703144 1.4395308 -2.6934679 8.154955 -5.5771465 -1.0076663 -2.7842987 -5.876829 6.6705728 -12.527919 -2.9484315 3.4903681 3.2762547 9.604544 8.903232 -8.442524 -9.65387 -0.57486725 8.265325 -10.780108 18.567648 8.660421 -1.147464 9.174093 9.213753 -2.9571848 -20.922869 8.578806 18.979893 5.5716133 2.969178 -3.7177644 3.6666794 8.923396 -4.563509 0.61479914 3.635202 11.492132 10.631892 -13.536677 -9.144858 11.966773 -14.077309 5.1239424 6.434219 -8.444079 -9.522905 5.7225747 -4.286364 -6.7340417 8.750995 8.356462 2.1807866 -11.712814 -2.9410238 -3.4999607 -11.846275 -2.6858878 -3.6430821 -10.593673 19.52471 1.429953 -0.7592034 -4.2485843 -6.4829583 -7.3267417 17.703821 -2.4927921 9.243354 -8.25677 6.4224057 2.5677662 -3.8046846 7.98341 13.904238 3.0180037 -3.4429624 -5.2574515 12.842059 -0.92937446 -9.034119 4.0730352 3.4602685 3.7309906 20.5963 -0.9167045 0.3577657 -10.088065 -4.8605447 -4.026665 1.6142577 -4.9753404 -1.9239181 5.4351163 9.424637 -6.101164 1.8331157 4.456576 0.1501525 7.4654794 -3.3855302 -5.18277 9.945292 6.3706684 -0.9773379 10.302757 5.649007 8.889337 13.824424 7.952779 -1.2793336 2.380899 -12.743036 -1.5836153 10.77524 -17.015188 -10.84712 -9.5022745 -10.659049 -3.911743 6.30569 -7.4422636 3.6420639 -2.8024921 3.4092553 12.91764 6.418996 -6.5715275 0.6854987 7.068258 -3.3732386 7.170707 5.991473 -2.4449806 3.2147055 -11.258421 -10.790077 7.5364866 -3.1917295 -2.1891603 9.4605665 7.550362 -9.464891 -0.6798893 8.134446 12.328824 13.702922 -0.4963522 -12.213114 4.4931483 8.902903 -10.436623 3.560594 -12.33005 -5.6009426 -1.3547487 -9.540828 6.6094255 -12.887507 -4.02065 -2.6606736 0.688815 3.0484183 6.440415 1.9895716 0.77711487 6.8825164 8.930883 21.837347 -11.012714 1.4196494 1.1273694 -6.9772906 -4.4762707 -15.151971 -3.4797332 -9.099727 8.556999 2.9886255 -5.3923097 -1.7869711 -7.7859626 2.9777536 -1.3102595 4.137294 -0.11139252 15.247856 -4.908504 3.9410062 -16.830292 2.1012864 10.155056 0.9976039 7.001964	(S)-oxathiapiprolin is a 1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone that has S configuration at position 5 of the 4,5-dihydro-1,2-oxazole ring. It is an enantiomer of a (R)-oxathiapiprolin.
5864	5.904435 5.6986923 0.69370884 -3.001089 -5.589033 -7.503017 -2.534085 -1.0011965 4.090398 9.107814 7.2686553 -5.139374 -3.9457343 7.3699746 1.44924 2.4976246 12.486149 -3.187356 -11.076415 6.434263 -5.0258636 -11.365619 -9.200191 -0.25288934 -8.812249 2.2018592 1.850711 13.828893 0.061590187 -6.1481466 0.9319742 1.089959 -1.1460001 6.359032 11.634132 -0.36024213 -2.7693992 6.9867873 -4.72358 1.0928802 -8.435915 3.6616313 11.4449005 -1.036612 -0.7986006 0.006813884 1.8839861 -0.25741762 -3.915003 6.2939754 5.6853766 -5.8315682 4.946945 -1.790711 4.01841 8.274763 -1.4279786 9.234505 -2.3522224 -0.5434928 7.7546444 -6.42148 -2.6226532 12.915274 -4.9500837 -3.8014367 2.9237368 4.319668 2.0022085 -4.2412786 -5.685564 3.0080714 -6.209131 1.1835392 5.6225843 -5.086957 -2.5637832 9.277852 3.3516545 3.5744958 -4.140663 -3.3739374 -1.7605217 7.4917626 2.5986977 -7.8303256 5.9798107 -3.2154832 11.3126135 -3.9867423 5.976966 -1.2308301 -4.1179247 3.0653658 -3.3246815 5.6377687 -0.2265184 1.009461 -4.677515 -3.1627817 2.819726 -8.039231 -9.962383 -0.058895767 7.819349 4.3997827 -8.489776 -6.86092 -5.8320365 9.631212 -8.551602 3.3673534 7.734807 -0.8460023 10.670404 -7.3390164 -1.3676581 0.03135703 5.414264 7.5971985 1.9070582 3.9260247 -6.5648246 -2.4926538 7.5035486 -10.641299 9.015509 4.798655 -5.6489325 8.931446 1.621756 2.965683 -12.207671 4.692497 10.915695 3.4723344 7.0241203 2.612462 10.793878 7.93882 -6.478241 0.49126792 0.91672057 4.060992 2.2055216 -5.902747 -8.418808 7.6116724 -4.873742 1.1550112 -2.677529 0.81701493 -6.8936977 1.5680897 4.9264026 0.27430707 8.452126 5.229326 7.8509903 -3.7301044 -8.73437 0.6989855 -7.9131875 -3.1463559 -12.035655 -2.8054216 13.319839 2.594228 -8.279797 -3.035872 0.1435358 4.593023 2.9260852 -0.078217596 -3.5271847 -1.9019051 3.000443 10.439656 -2.18372 3.260733 -5.1365194 4.537975 -9.518919 1.710097 5.0069613 -0.512417 -1.4531366 -1.1996531 1.8634127 1.5929661 8.245871 7.2073016 5.410275 -6.2040253 3.3814363 4.850181 8.768845 0.21282327 1.8520174 3.8617904 3.6551406 2.4309747 6.0607114 7.8904757 6.9606013 4.9439597 3.8873177 0.41559342 2.3612525 8.11649 1.702389 -1.6586999 -6.703867 -6.9904346 3.1096787 2.6285498 0.47782516 -4.2249007 0.4458314 1.6810476 4.005615 -4.262381 -3.1002269 2.1212814 -0.16611382 -7.8939466 -4.422919 2.235777 0.6845129 5.8982854 0.04882443 -1.637832 3.317466 0.5365007 0.13340715 4.0140805 3.7379951 0.453565 -3.4749973 -9.23921 -5.168497 -0.57393134 -4.5875554 3.1500678 -4.31851 -2.631025 -2.26483 5.46429 -2.5414805 -4.955832 4.064168 0.23926547 -3.5201085 3.4571085 0.96808964 7.5753355 3.8754396 -4.571905 0.71972156 3.030951 -7.3949876 0.008037478 -3.3001149 -0.16123214 -3.9600415 -5.0116196 2.791686 -2.8383992 6.0440803 -3.3379588 -1.364825 -0.23599263 -4.185446 5.785381 9.573068 1.4859722 -3.3258674 -3.8569427 -3.003853 -5.722984 -8.060201 -4.432623 0.41193113 -0.26636738 -0.123297155 -9.078971 -11.565336 -1.7606664 10.682459 4.448717 2.8763955 -4.821637 14.433437 1.1983432 -3.631244 -12.177279 2.1061146 -2.5670745 4.8385444 6.2831063	Tetrahydrocortisol is a 3alpha-hydroxy steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a 5beta-pregnane.
8843	0.086808234 1.4734672 -0.9706832 -2.976 -3.1777744 -2.3874645 -2.4418273 1.3268856 -2.4588091 4.2160006 4.5736566 -2.54573 2.9590402 1.9778783 2.0534873 -3.0358229 2.9670281 -0.23082261 -5.7052827 -2.0510676 0.8412702 -2.3872147 -1.7889831 -3.7303095 -2.7145712 -1.044833 2.3724718 7.71358 -1.593883 -3.3693395 -1.038764 -0.25149685 0.38312098 1.2073535 5.2187386 3.2194252 0.5890972 1.0953819 1.2886922 0.37411094 2.9560993 -0.95044327 -0.129548 -3.0512774 -2.3720143 2.0124867 0.32730317 0.102626294 -0.12737633 1.5866724 3.6315856 -1.2222356 2.884612 3.218084 1.8791405 -0.19695482 -2.073866 -1.161005 -0.24663766 -2.8071687 2.7305598 -1.4624612 0.20462912 4.2976217 -2.9410436 2.4002728 1.8019744 -0.5618029 3.2690294 -1.6847831 3.2435446 1.731894 -5.2766585 0.6522862 -1.5831534 -0.106336504 -3.9056377 1.7540591 2.1024024 -0.6400194 -2.753196 -0.5218221 -1.1612288 3.046091 1.0715297 -0.70025676 -0.8103885 -2.1012435 2.1509275 -0.8399588 -0.81843746 1.2083583 3.7302144 1.3421208 -0.43831682 -0.1429852 2.1048424 -0.34611315 0.6801959 -1.4328777 1.9515646 -1.4254911 -2.698565 -1.628994 -2.2090766 2.0260487 -0.98073786 -0.6693568 2.683083 1.5959804 -1.8465152 1.0087569 -5.562741 -2.0999024 -1.3336334 -2.2185311 -1.6384838 3.1294148 2.3250108 5.1621995 3.376575 0.5767214 5.3356853 1.158635 1.1330206 -6.505366 4.32177 3.5496204 -1.2830878 3.2349217 1.9568139 -0.45298147 -4.6574516 2.7617872 3.0222425 -0.88104296 -0.8519659 0.6552341 8.148037 4.693464 -2.3874042 -0.29869866 -0.55197 3.5633059 2.9211159 -9.800652 -1.9793432 1.6386896 -4.827331 -0.32597458 -2.7768517 -0.38691837 -6.350545 2.6249952 2.950541 -1.4889545 1.3207949 4.041756 6.6832147 -2.7261984 -5.9422936 2.9959497 0.15820123 -4.0692997 1.4085487 0.3745251 0.4750515 4.850583 -3.6973155 0.46033016 1.6015409 5.9519916 -0.5889841 2.08516 -2.6328928 -0.9927739 4.812502 4.0313754 -2.0844014 -2.677412 0.33302566 -0.2854126 -4.1672277 -0.38426048 2.2956085 0.7011457 -3.6955593 0.4029735 -0.20695832 0.06466998 1.57624 4.986296 2.8459287 -1.4709712 1.5463705 1.4859774 4.00356 -0.34799105 1.8166809 2.5299716 0.19149578 0.6872196 1.3545073 2.2580583 -0.8740138 -0.681839 1.543943 -1.7662393 2.0842824 -0.15639113 -2.5268562 1.9737467 1.2314332 -3.7309577 2.3093565 -1.4227135 1.9512633 -1.4210057 2.3459685 -0.4301509 0.19228524 4.473098 -3.2155328 1.4611772 -3.8081653 3.3008826 -1.3512212 1.2202841 -0.4304884 2.0928407 0.33230993 1.4355643 -1.449447 -2.7450805 1.6326982 -0.12271246 0.12617588 -3.3162103 -3.0952456 -4.165438 -1.0929348 1.880492 0.35351425 -1.6123277 -1.2307433 2.1233902 -0.71246445 0.76130646 -2.3328607 3.7087612 1.1017624 0.319821 0.55030674 0.89694184 0.7178684 -1.8714206 2.2869864 -1.5668687 -0.8809582 -1.107262 -0.8322214 -4.3073125 -2.5078418 -0.64516574 -1.3750335 3.789245 2.5608559 2.1525054 2.4660146 -0.8780765 -2.1859286 -2.0298765 1.2936969 2.6907716 -1.0556304 2.3823788 -0.1194505 2.2505903 2.0298903 -0.1120239 -6.3239417 5.4359326 -2.8573477 -0.7127337 2.267436 -0.28106314 -0.48355868 -0.05635862 4.203097 3.8679776 3.5807934 1.5489281 2.1287644 0.9393312 -1.1363835 -2.3450444 0.046501905 1.627975 1.6386083 0.8242447	Citral is an enal that consists of octa-2,6-dienal bearing methyl substituents at positions 3 and 7. A mixture of the two geometric isomers geranial and neral, it is the major constituent (75-85%) of oil of lemon grass, the volatile oil of Cymbopogon citratus, or of C. flexuosus. It also occurs in oils of verbena, lemon, and orange. It has a role as a flavouring agent, a fragrance, an insecticide, an EC 1.2.3.1 (aldehyde oxidase) inhibitor and a metabolite. It contains a geranial and a neral.
86289242	5.442537 6.0962706 2.9572995 -7.121335 2.0218449 -5.5180635 -2.7560627 6.982359 -5.166403 6.136505 9.283993 -8.322894 1.3077385 -1.9577817 -1.3586645 -5.296319 0.10884866 6.134964 -10.928904 0.8645678 -6.810903 -5.76978 -2.4293323 -13.002878 -5.580227 7.8857427 0.57246196 11.7997875 -7.9560657 -6.2794485 -1.443672 -4.512968 -0.845807 6.0703535 9.172797 7.6602736 -3.2009597 15.478792 -4.176478 6.948913 -3.8972328 -8.030933 -0.985389 -3.5609465 -10.2732725 2.412233 0.6300946 0.37128094 -2.4007783 4.182148 9.639772 2.5242252 7.534848 5.8100996 5.8453684 -8.1291895 0.2268461 -2.4440591 -1.8465331 -4.519188 -0.61424667 -10.640553 0.8124205 12.94868 6.702535 1.400433 0.058288217 -2.1864786 5.5695615 -3.246907 1.1212878 -0.31906638 -5.8243113 5.7031755 -1.7864871 1.9728091 -4.2069335 7.216505 2.6112142 1.6236761 -6.246461 -3.4764154 0.15274316 4.931368 0.32238215 -0.9220995 4.6408734 4.5135827 14.756228 -6.0425277 0.826064 6.001921 7.4404902 -1.8828993 -2.1590955 0.3712781 4.6809616 -1.4661874 6.8643026 7.154945 6.778247 4.9686728 -6.314007 -2.7977543 -10.801085 3.7189739 1.4953941 -1.8768239 5.873942 11.653621 -7.4233384 3.5570638 -10.059452 -1.0503358 3.6065235 0.71754766 -2.9414654 2.0624545 6.0590835 10.099693 14.631326 2.1352782 -9.281036 -0.1203945 5.2699485 -18.461197 10.562511 12.706026 0.7771144 9.46415 13.016338 -7.54241 -5.625154 6.785301 9.141294 -1.6737142 7.2027063 2.5954142 14.994092 2.0520372 -5.703997 1.7570937 -0.8130107 5.1854286 11.840533 -17.666021 -4.370327 14.075135 -9.152596 1.7456441 3.6087842 1.3666615 -7.8749504 -0.04422307 -4.2128367 5.1778994 6.361896 12.376773 15.723564 -1.1637739 -11.478728 4.199311 -7.7216983 -7.660036 8.315923 -1.0374564 6.2032523 9.241382 -8.035712 7.7542872 6.1150913 10.124472 0.726323 -0.12592122 -2.7929115 -1.9760482 15.6317425 5.360678 -7.92536 -11.745231 0.68699205 3.2205257 -5.5587463 -0.8355707 6.907486 4.4512277 -1.2657616 0.4210056 4.6411014 8.0105505 2.4462867 14.501648 -1.5184562 -1.1654336 -1.9206626 1.6072267 2.6871586 5.7141085 1.9595422 1.2139678 -10.221337 -1.7508198 4.8159776 4.665569 4.012418 -5.1758943 -0.047602177 1.295195 2.0025923 3.4307864 -5.5172095 -1.5627347 4.8170247 -10.081526 0.13080716 -2.6837714 -5.3890786 -1.4601287 10.668903 -2.4318988 -4.4061775 7.0455046 -6.4224296 4.9654417 -18.088457 1.1608701 -4.438368 -0.99006313 -6.320559 5.203191 0.95149153 3.5308905 -4.760751 -4.7680025 0.82198316 0.09974777 12.658441 -2.4325876 -4.899197 -0.8883796 0.45365104 -1.7035818 2.8909092 -3.2230647 4.827116 3.260085 2.0256622 -0.5072345 -2.204933 8.388022 6.4390516 -1.29365 0.0575094 0.14405179 0.87790424 -3.030621 5.448784 -8.524943 -6.195275 -4.7968545 2.8646631 -5.5934668 -0.3705534 -4.8935156 7.757407 -0.63689625 0.7462408 -6.517199 6.42277 -4.718001 -4.728266 -1.8740038 4.1186256 -0.08793111 3.9903886 13.014921 -3.5216517 -7.68237 6.8708887 -2.3731 -3.5485592 -2.2278297 -6.4571967 -3.105171 8.82109 2.8626566 3.304887 -3.183574 6.47504 5.8293853 8.437841 3.1267636 6.0318456 -1.2050382 5.760873 -5.5354023 3.128322 2.9081163 4.118597 6.9182997	1-oleylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleylglycerone 3-phosphate.
10321056	3.18883 5.1651073 -3.397328 -3.9200363 -6.9958544 -4.456044 -4.940488 0.117228985 1.8226037 11.300382 10.7834635 -11.415241 -2.0956435 13.729557 5.115276 -1.5440602 12.15116 -3.7797537 -13.144998 1.9175111 -5.1641006 -14.044138 -8.039466 -1.1445489 -9.831159 2.7074416 0.32430238 20.265541 -1.3414692 -10.096229 1.3370594 1.9069153 -2.736443 7.1132436 12.77386 2.4705276 -2.6808302 5.011038 -6.6966214 0.21861708 -3.3419247 2.5488868 13.468158 -6.4966393 -5.7936726 -2.097252 1.6672165 -0.44176933 -0.16212365 5.94567 7.0412893 -6.37394 6.9271054 2.51796 3.1494858 7.882297 0.66176236 5.7918863 -1.2969254 -3.493234 8.383164 -9.119505 -2.4792843 14.5058365 -5.348134 -2.8241675 5.7203546 5.133796 2.9165735 -5.04869 -5.5143914 1.3062059 -12.218698 -0.59145325 4.9247007 -4.0708685 -1.8729932 11.970624 5.3403363 3.384865 -3.593298 -0.47463402 -1.7292995 9.219367 3.2784026 -5.856489 4.8269596 -6.763542 13.153143 -4.512991 3.4969478 -1.8503608 -0.2812837 0.76160365 -1.7502378 7.1009607 1.0711634 5.5226126 -4.9957085 -4.2995605 0.9072157 -10.983904 -8.391298 0.90301234 5.199445 7.017356 -7.7256193 -8.619346 -3.4266362 9.457275 -10.94903 4.515801 -0.7508533 -3.322921 5.8614707 -6.2336893 -1.7423679 -1.4053066 7.2124014 12.187273 6.0263844 4.411533 -1.3406243 -0.90670675 8.54797 -14.996827 11.69133 5.1083364 -5.3127737 9.565202 4.858264 1.0718961 -11.01499 1.2591457 10.286774 4.074263 3.745675 4.9781055 13.902189 10.301776 -9.153012 -0.6934097 -0.78244674 6.178754 2.857817 -11.738862 -7.931865 3.910215 -7.9982147 -1.8160726 -6.44192 -4.8337016 -12.863521 5.8963404 6.870984 -3.6376343 5.263177 6.2863555 10.807737 -5.8487844 -5.7335005 4.909535 -5.7765975 -7.139978 -11.733641 -0.1962566 9.173654 4.297341 -8.483257 -3.717237 2.0102837 9.375846 -0.3804407 2.5582535 -4.0601215 -6.2672453 1.3488066 10.920121 -4.316616 -0.29891396 -4.2041507 5.6578627 -10.131564 -1.9964175 7.3194404 1.4676933 -8.476202 3.9804044 4.107845 3.400323 7.971225 8.654092 5.5171056 -8.214578 5.778843 1.2390387 10.164678 -0.45643792 2.585299 4.421347 2.5255325 1.7781738 5.835497 10.161088 2.9544704 5.1543217 7.5546722 -3.2399364 4.1630726 5.2104907 -0.5375746 0.9191866 -6.51424 -9.979782 3.4307258 0.7896406 1.5983474 -1.744505 1.6615795 1.7839121 5.430475 -4.4977264 -6.347783 0.4702194 -2.5792122 -8.054749 -3.3518264 2.1480868 0.12595457 6.778064 -0.05517675 2.3524246 3.0950146 -6.160895 3.987049 3.2256377 4.846433 -2.6205764 -3.329849 -13.283134 -7.056172 2.7651923 -5.606933 2.161942 -7.553209 -0.588148 -0.92688084 6.4488316 -5.5571723 -4.837926 3.7178483 1.1487684 -4.075401 3.0618193 -0.3707227 8.144253 6.163499 -3.1034696 1.2970877 1.1725442 -7.5908494 -0.5101475 -7.6916094 2.2492323 -3.7884197 -1.4544849 4.3984547 0.011621892 5.8682556 -3.2791238 -0.082977176 -3.98062 -3.7079847 11.576633 8.012845 -0.36021125 -1.7865417 4.3062415 0.56811535 -7.6349926 -15.1416855 -0.25033438 -1.0695809 0.98148966 2.202362 -5.9604735 -12.672205 0.71681654 12.744946 6.374304 6.8985615 0.43668702 15.722955 3.3121781 -5.9666667 -15.011504 2.5653439 -1.9808792 2.066937 7.201147	7-oxo-10alpha-cucurbitadienol is a tetracyclic triterpenoid that is the 7-oxo derivative of cucurbitadienol. Isolated from Trichosanthes kirilowii, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a cyclic terpene ketone and a tetracyclic triterpenoid. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.
3083879	-2.4530678 2.037937 -0.97147804 -0.71140176 1.2911012 -6.6233177 -2.897704 1.0650245 -0.9492066 1.3243637 3.946077 -3.0710738 -0.30470905 4.4563336 4.4165473 -1.9857559 0.5966249 -0.28260714 -7.120571 4.0432863 -3.579 -1.8037777 0.37407875 -3.4735124 0.36186305 -1.7363142 -0.7694951 3.7983823 -2.7633836 -0.7481241 -1.6023947 -0.4698863 0.99378884 2.6395802 -0.042129997 2.930036 0.36880228 2.3421903 -0.56268716 -1.4225929 -1.416652 1.4649044 1.7376466 -0.47286958 -1.8014543 -1.8925548 4.6374774 -2.504227 -0.69755554 4.3698587 3.282028 1.5710039 3.1026516 2.1362233 -1.9368923 1.6912761 -4.2263446 -0.9769188 -2.64819 -1.0515072 0.017185733 -0.617921 -0.8385749 0.76410186 -2.4179122 0.8037449 -0.12976591 -0.15657745 0.006011173 1.9361429 1.5361269 0.11219148 0.17282861 0.9118925 -1.5342622 -2.6694572 -4.2581024 5.699281 3.8005815 4.7569733 1.9380014 -2.5103474 0.011235945 0.29114038 -0.9870275 -1.6268287 -1.3702395 -0.7442777 4.8277617 -0.53496975 -0.4518222 -3.7298887 -1.398592 1.5379951 1.3165109 0.7666434 2.5586917 -1.214101 -3.2520876 0.8255873 -2.5328934 -1.4615791 -4.293178 -0.3986833 2.0766454 0.98469007 -1.3403313 -3.2896802 1.8546282 -0.50257736 -4.611356 -1.6151297 -0.7317062 -1.5784284 3.3969045 -1.5273644 1.8670659 1.1337323 -0.71501553 4.7092156 2.3180566 0.39980716 -3.9761226 -3.145932 4.8266163 -3.5242307 3.3995788 1.3584307 -0.9750124 0.8072081 1.9782046 -0.43190393 -2.9428432 1.5267534 3.1896448 2.260949 0.86194193 -3.5572038 0.9213029 2.7401886 -2.9951277 -0.07112241 -0.50884813 1.1134253 7.5346856 -2.7261362 -1.7859915 1.2811055 -2.0423405 0.70215833 5.747239 -3.81147 -3.6146815 -0.052380487 -0.9541961 2.1318872 2.6934958 -0.7807558 1.1041031 -2.9206288 -1.1486868 0.030160494 -2.8014998 0.58697593 2.7760055 -1.3137347 6.282012 1.420754 -2.291887 -2.6062713 1.9382961 0.7528656 3.935575 -0.78923297 1.3339071 -0.46319637 3.8898623 1.9569936 -3.16359 -0.18031013 2.331457 2.1080728 -4.0643497 -0.2926522 2.3906703 1.0283422 -2.385151 1.0235413 -0.1778984 0.9142599 3.643456 0.54408455 1.7455182 0.43495193 -2.8715472 -1.5660523 3.5940566 -0.29840147 -1.0062842 -1.027826 -0.604683 -6.341943 3.4194849 3.0056078 0.967519 0.99564606 -0.5801422 -0.2130326 3.0699599 3.399082 -1.8774459 2.520178 -0.99490947 0.3372653 2.6977377 0.4428423 -1.23864 0.3458921 -0.9992711 -2.2977815 -0.26338303 -3.432311 -3.7270803 -0.002285391 -2.976553 -2.2022178 2.6430395 1.4684653 1.4041898 -0.56833994 1.2921675 5.956581 1.3560859 0.28599143 -1.7646358 -0.4203652 -0.0029183477 0.6665994 -2.527379 -1.6430769 -0.013968222 -2.1920578 -1.2596619 0.043312564 -0.25975844 -0.5866196 2.7673457 -2.1644852 -2.3334622 0.95164895 -0.26314104 4.033954 1.9558376 -0.15978536 -3.0896235 -0.48731202 0.9286917 -3.8518302 0.2699555 -1.8674035 -0.5252574 -2.0447161 -1.1782162 1.5965818 -2.812112 -2.6540115 -1.0097167 1.7613719 -0.13108319 3.6857224 1.4670069 -2.0980992 0.045751005 6.0350122 6.1097846 -1.2716204 1.8578683 1.2329268 2.4333632 -1.5012591 -4.747665 -3.929796 -3.1090806 4.3508434 4.6788254 -3.4719255 3.9571862 -0.84675795 4.8748326 0.88622 2.9080203 -0.91622365 4.645803 -1.4244307 0.6914014 -1.931397 0.08064598 -1.1090131 2.9870548 2.0728083	Pyrocatechol sulfate is an aryl sulfate that is catechol with one of the two hydroxy groups substituted by a sulfo group. It has a role as a xenobiotic. It is an aryl sulfate and a member of phenols. It derives from a catechol. It is a conjugate acid of a pyrocatechol sulfate(1-).
75124209	-2.2649841 5.0668893 0.7435175 -1.4933157 0.013989388 -12.703097 -1.6191467 0.6053924 3.3506467 1.8194516 1.3207021 -3.8481727 -3.4832907 5.0292892 4.0775976 -0.9893213 3.2299786 -2.6141305 -12.977654 6.652521 -3.8183608 -6.4648824 -2.9698784 -5.2829103 -2.6121807 0.58273697 0.14821053 4.5142403 0.08142978 -2.5210576 -0.23085581 -0.10618609 3.3327293 4.803964 6.3653383 2.343964 -0.43766177 4.111967 1.6644896 0.36507747 -6.0815988 3.0092611 -0.2203959 -1.735738 -1.4168255 -1.2032684 2.5734038 0.51669127 -0.90707964 9.46085 5.4003916 -0.4623261 4.090981 1.3546317 4.5000877 1.3447919 -3.7705917 1.505017 -2.9362953 -0.46762732 0.8245376 -3.1072493 -0.41058356 2.6908336 -3.5993466 0.8115899 1.0241886 1.9998951 -1.4545 -1.1223536 1.2492743 3.0673416 -4.2337646 2.0706456 -0.75357556 -4.839294 -8.738531 7.4879766 2.0793514 4.3710775 -2.2794771 -5.5577445 -1.6190251 1.4238424 1.6825801 -2.591938 2.4418383 -0.16256236 5.283932 -2.061646 -0.8859834 -4.0562816 -1.0374169 2.6103446 0.41547775 -1.3827595 2.746388 1.365131 -2.9150805 -2.2920895 2.693873 -3.2555408 -7.4029427 -1.253848 5.7140546 2.5770655 -1.5653875 -2.0693939 1.2865692 0.37262812 -3.636068 0.18362868 0.13922474 -1.5690652 8.105595 -6.045223 0.06553617 2.939082 4.418681 5.0023503 4.2906733 1.1494286 -6.3696537 -3.0994527 5.458006 -9.956201 7.4318786 5.3755236 -6.6349564 2.840181 0.80577254 1.8890259 -7.3920493 5.3275185 11.976868 4.48232 1.1200608 -3.5275788 6.997114 7.011816 -4.03354 -0.6737354 1.3958263 3.3220246 13.135064 -6.383745 -3.7810278 5.4989095 -6.220263 2.1348715 7.954558 -1.6439073 -8.415286 1.9728571 -1.0608249 4.0028057 9.064526 2.1822586 6.8607078 -5.643497 -8.446159 0.4705352 -3.6513107 -1.1778524 4.316489 -2.2368522 16.65633 4.865565 -5.0063624 -2.5443206 2.796753 3.6215348 6.083809 -1.0663377 0.9353105 -0.4499977 6.67221 4.7924953 -4.6857343 0.4415005 -0.86380625 -0.26673484 -8.658202 -0.89166033 2.4992104 -1.5561057 -1.8673992 -2.5732915 -0.29954034 0.007668674 5.989109 0.9616685 2.082119 1.841265 -3.1556025 2.3550766 3.7038746 0.11357763 0.15491706 -0.5059691 0.48386806 -4.0042477 3.5352721 7.0201964 1.493426 -0.39400464 -0.54764867 0.19105297 2.7597754 4.608938 0.3685577 1.9278396 -3.2008758 -1.1232957 1.5769792 3.0880222 -2.557463 0.6209812 2.1994627 -4.0213475 0.317037 -4.3930144 -3.0875108 2.6666589 -4.3496504 -4.5152903 -0.7631796 1.213642 1.9807488 -0.24256238 1.5778447 5.175241 1.5434442 0.41538787 -2.584053 0.48443937 2.5448864 0.11222452 -4.9032574 -3.1873817 -1.98875 -3.0423193 -2.8703227 0.36170635 2.9487169 -0.9818269 1.5496118 -2.924112 -2.766478 0.023196682 2.3779094 4.1754546 -1.9729043 2.2955675 1.3017105 3.9429107 1.5170872 -8.303131 -1.6481175 -0.044293225 -4.021697 -3.257226 -1.3582556 1.7758247 -2.6852038 -2.2181797 2.0295231 1.8958106 3.5872424 1.743015 1.2571596 -0.38942105 1.359317 5.0519605 9.122398 4.1318784 0.84099966 -0.3957348 2.3376043 1.6622283 -3.0015006 -4.5891757 -0.6654651 1.8825576 5.073754 -4.8079243 0.026230782 -2.1901727 7.0435176 1.663987 2.7903144 -2.3716767 9.099157 -1.7004396 1.6926322 -7.1505017 0.23089558 -3.411713 4.7150164 2.949908	Catechol beta-D-glucuronide is a glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 2-hydroxyphenyl group. It has a role as a mouse metabolite. It is a glucosiduronic acid and a member of phenols. It derives from a catechol. It is a conjugate acid of a catechol beta-D-glucuronide(1-).
16722125	1.5473645 7.539099 -3.0249188 -3.4692576 -3.2786872 -4.6545215 -6.5866904 1.9851872 -3.1003838 4.287686 5.6036015 -5.1042037 1.5835623 7.441153 2.2772932 -3.2294848 8.047296 2.014919 -8.227436 3.4914107 -3.8716614 -4.2066207 -2.6731887 -6.1638913 -3.6415586 -0.030226856 -0.88313156 10.070309 -2.0890527 -5.653195 -1.5796645 0.13874403 3.0914998 4.7794127 4.5969596 2.250435 1.7865615 1.7990117 -0.8725905 -0.2403802 -4.1559925 2.9987776 7.109346 -5.819046 -3.7933693 -4.3061676 5.9440017 -3.7137728 -2.1797945 1.9062684 8.0728855 -0.97351223 4.5372186 3.8750687 -0.8950466 3.0787866 -2.4130714 -4.613277 -3.9262898 -0.3643534 -0.5462742 -2.3157241 -3.358566 7.5639462 -1.9805117 3.195645 1.3331711 2.280735 2.2948897 0.32504472 -1.8264039 5.1477194 -5.976419 -0.96395653 -2.0221908 -3.774676 -5.8555408 10.128954 5.676797 7.4172244 -0.029959142 -4.425504 1.9746736 3.7370598 0.3162674 -1.173697 2.1619966 -1.6983937 12.225158 -5.393591 -1.0650234 -6.2980857 -0.5638809 1.4790041 -1.8747662 1.6652634 2.2006097 -0.39661723 -5.452073 -0.930207 2.1005247 -8.949306 -6.331663 -3.4537396 5.01666 2.9146311 0.13456464 -7.2364545 -0.64322495 5.8372726 -3.9176004 -0.7058127 -5.7423534 -3.3973808 4.6003366 -4.7518454 1.7533882 -0.82198775 3.0440896 7.9729357 3.3497772 -1.9396927 -5.263737 -2.116928 9.4350815 -12.969666 9.30886 6.3866324 0.90465236 5.3416634 6.833175 -1.0854264 -8.410577 4.8603563 10.602696 4.2463903 -0.29173827 -2.4243953 4.6809845 6.6619473 -3.7978103 1.2440654 0.63327485 5.906032 10.048667 -10.118312 -4.2160625 5.391152 -7.892764 0.684312 6.1983156 -4.9480186 -10.375627 1.7646858 -1.4660548 -0.8461332 5.3565397 3.7979746 4.2539096 -9.866615 -4.793541 1.4398755 -5.1893053 -3.7064989 0.16504166 -3.2834554 14.597777 4.6849356 -4.5540338 -2.6803107 -0.6141839 1.3894551 6.9737873 0.3497467 1.3743657 -5.945651 3.6600695 1.4931157 -5.581947 1.6239886 5.086364 0.5709382 -7.7702637 -3.2469943 4.234023 0.5680309 -6.7175727 4.590719 -0.17525297 0.019225188 9.256557 0.96423256 3.2706804 -3.895308 -1.3218027 -2.4117665 6.049005 0.78378403 0.115032196 0.74528795 -0.7119006 -6.4112434 2.2867932 6.6679273 0.6701257 1.1655353 1.9660208 -2.3179247 4.428663 3.6742432 -0.90575165 6.0295606 2.8298943 -2.4882894 6.532722 2.4516864 -3.420655 1.3941611 0.79619837 0.66240245 5.4136 -8.349822 -7.165387 -1.6944458 -8.979693 -0.8903756 6.1474133 -3.220166 -1.1874628 -2.0046294 3.1092362 8.915081 3.58295 -4.0993896 -2.2466023 2.1024215 -0.11487435 0.44909057 -0.25395015 -3.133038 0.07224838 -6.3118954 -6.724308 1.8772721 -3.113164 -3.7588844 4.028785 2.73 -5.324997 0.6480655 3.2203393 5.0955977 1.9950324 -1.5835649 -2.7755105 3.380496 6.879027 -6.281414 1.2198781 -7.341396 -3.7012453 -3.7116494 -6.9874983 2.7158754 -6.691048 -3.5111384 -1.6289511 1.7436513 2.360564 2.74789 -0.06148984 -0.7207846 2.5432224 9.858795 10.508866 -2.515736 1.1599004 5.349837 -1.6753521 -1.7030094 -10.620787 -6.079654 -6.047687 5.715768 3.9187393 -2.6637478 0.115935236 -0.6049942 7.52001 2.1983602 4.2498455 0.5629016 9.780933 1.1620541 3.639311 -7.5341578 4.0840836 0.5487004 -0.31764552 5.375833	Kadethrin is a member of furans and a member of tetrahydrothiophenes. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a (-)-cis-chrysanthemic acid.
21441734	2.3954825 3.0943067 -0.78058815 -5.1188426 3.863463 -4.5415215 -4.5881505 3.992106 -5.8042474 4.4323206 4.7250648 -8.467412 1.0024787 -3.8522975 -1.2444603 -5.001055 -2.067405 1.5211275 -7.5805197 -0.8826929 -3.3083658 -1.7606536 -1.204416 -7.12962 -0.90630305 5.3141074 -0.6495017 4.443492 -3.8660352 -4.4819164 0.9929598 -2.4096317 -1.2209057 4.222336 4.711627 1.323386 -5.596514 8.116057 0.22895764 4.5987387 -3.4214377 -5.962094 -1.5554513 -1.0868586 -7.3939824 -0.4947661 -2.7320392 1.5616109 -1.8280656 4.694262 3.9491434 1.5398651 3.3906968 3.3227534 2.9028995 -3.9921966 1.0769224 -1.881311 -1.8444889 -2.982227 0.5293007 -6.4094305 2.056076 6.709884 2.8815448 2.2663453 0.121564105 0.42285985 -0.036603115 -0.36466685 0.76266634 -1.2490298 -5.466934 2.6962047 -2.116515 0.027652547 0.5768603 2.1674638 0.48753238 3.3170104 -4.824612 -1.570364 -2.9394922 6.5595226 1.446367 -0.8933565 2.6795378 1.8273655 6.8206697 -1.8921195 0.954276 4.6171446 1.4428201 -0.9676621 -0.42529634 -1.0191282 0.23746818 -1.040086 3.3121483 4.931326 4.55327 3.182779 -3.7947 0.38985565 -3.7231488 2.2053986 3.4501975 0.54155374 1.530938 5.3741403 -3.5171616 4.2320757 -4.373803 0.27898037 3.4131608 -1.4709554 2.1059544 1.7152593 3.8202505 6.332992 7.764738 0.9316634 -4.2735476 0.68249226 0.51466 -8.874163 5.1240144 6.618876 2.520337 3.138811 8.924524 -4.4111476 -1.0277213 4.129291 3.325245 -2.4126477 2.8368332 2.6316361 9.068867 -0.749403 -3.514011 -0.70328355 1.381674 2.0866237 6.4359503 -8.238712 -3.210399 7.753251 -6.7980986 0.9333464 2.2822926 1.1461158 -3.0476706 0.9028938 -3.1209803 2.0691938 5.097311 6.5791264 8.654213 -0.33210814 -5.930685 0.2880209 -2.8674204 -5.3385715 6.097767 -0.12746306 4.692283 5.930622 -2.9961035 2.940926 0.8815217 5.7404566 -0.7833907 1.1323445 -0.77467 -1.6927086 7.6450896 3.2438817 -8.239867 -11.048737 0.90547824 1.0188687 -2.486616 -0.941893 5.171305 2.4355655 -1.4820645 -0.86413264 5.351567 6.4135833 4.0366173 8.9230795 -3.0000057 0.65492165 -2.928093 1.4595643 0.89489275 4.182077 4.3879027 0.9488413 -4.6720247 -2.3764575 1.7444226 3.356158 -0.13750756 -5.396775 1.4856604 2.6731944 1.0903711 2.4121916 -3.5521808 0.7422165 3.282296 -6.004893 0.51904714 0.0945972 -4.1403193 -0.6061411 5.0275807 -1.9894192 -1.7099863 0.8799326 -3.3752537 3.2269945 -10.995266 1.6729997 -4.216077 -3.085982 -5.799541 5.339774 -2.330725 0.49958402 -5.343849 -2.1530812 1.5457375 2.6076307 8.19289 -0.65759057 -0.20584023 0.94216293 0.42523998 0.20503598 1.9369282 -0.52095413 0.45356864 0.7861076 2.1096103 -1.2495703 -1.5281818 4.846954 4.090601 -2.076858 -1.7740104 4.321551 2.1741946 1.3790755 2.9212945 -6.049829 -3.4891167 -3.0862088 1.6470972 -3.8057535 -0.55864257 -3.1626196 5.723638 0.5332991 0.08252308 -1.2346509 5.246697 -0.5086446 -5.2546573 -1.897486 2.0488296 0.46993724 -0.6450646 4.9526477 -1.0625075 -1.5611855 4.649624 -1.8839351 -1.1132205 -3.3096793 -1.7844945 -2.7904527 6.321332 1.2936244 1.575284 -0.8178292 2.4215043 1.3968824 6.3371887 0.6616548 2.7702165 -0.2562501 1.5861349 -6.106636 3.39919 0.73395455 3.0516884 4.236843	1-dodecylguanidine(1+) is a guanidinium ion resulting from the protonation of the imino nitrogen of 1-dodecylguanidine. The major species at pH 7.3. It is a conjugate acid of a 1-dodecylguanidine.
6917875	-0.55025274 5.268953 -2.6867254 -3.0861154 0.18687779 -10.246158 -9.303983 2.3766375 -4.1703753 1.617899 8.032382 -7.608875 0.61260504 8.463 4.512221 -0.038456976 5.4368744 1.6341567 -10.412228 7.516086 -4.9348683 -3.5953524 -1.993982 -9.910961 -1.8820226 1.1538476 0.30204585 12.478369 -1.8252223 -5.989014 -0.5653391 -3.2739189 5.414288 7.3688874 4.313304 4.2933974 3.9827716 3.9302506 -0.7154176 -0.7759209 -5.021402 2.6400445 4.298838 -3.4192839 -1.3939029 -3.423161 6.222345 -5.5635014 -0.26525193 3.0435805 6.389282 -1.4615644 3.510387 2.2928567 -0.9804038 1.8183906 -6.049883 0.0053233504 -4.558474 -0.7828065 -0.05852177 0.2911383 -2.7091377 5.8615937 -2.8304188 0.28573635 0.039047003 3.5748577 -0.30718163 0.19805235 2.6635208 4.334131 -1.9028897 -0.27088332 -1.7382836 -4.2656145 -8.640026 9.608762 9.438561 8.068334 0.35111785 -4.8019567 -0.009866349 4.569225 -0.39329293 -5.570748 -1.9933541 -3.9467516 10.762911 -3.1488101 -0.8768264 -6.159625 0.8526882 3.3087068 -1.8263221 2.3901446 -2.689924 -0.9249481 -8.379106 -0.3182217 1.4356098 -6.7887936 -8.673698 -2.7165406 4.762049 3.1996157 -1.585922 -4.712634 0.00014933944 4.4253736 -1.3971097 -4.372905 -4.883491 -6.2360177 9.628477 -8.217316 1.8281205 6.2413316 3.6529043 8.613003 2.6693974 -1.5851214 -2.285102 -0.956445 9.339465 -8.87471 8.601587 7.324847 -3.7449226 1.8197132 2.4802446 -1.3717506 -12.899252 5.1791406 9.98673 6.455708 0.47021574 -4.1837 5.7406545 6.740946 -0.7945197 0.72924906 1.5919479 3.712251 9.978274 -9.365951 -5.6153145 4.647785 -6.6477427 1.7234238 5.47459 -4.791999 -10.602187 1.6727121 1.1280696 -0.44650826 5.573518 0.34499854 3.1153243 -8.034035 -6.476722 0.502257 -4.817658 -3.3465889 1.8099297 -3.9601038 14.404579 7.6591234 -5.7679515 -5.0979123 -2.6011956 3.0877194 7.917801 -0.7662847 1.3819526 -4.25988 5.4130936 3.473741 -6.7726755 1.4323788 6.6649547 -1.5298847 -10.036125 -2.9512477 5.8176746 -0.81725967 -8.680517 1.8117371 -2.6710844 1.7268885 10.458364 -1.1435049 1.1248655 -1.618907 -3.9324944 0.73204154 7.3058133 -3.411094 1.4825406 2.150598 3.6192062 -7.386695 2.2836323 2.8240833 1.488332 -0.28002962 1.5986539 -3.7158055 4.942621 1.6622524 -1.156704 6.2303634 3.4914324 -1.5517867 7.637343 2.485455 -2.0504196 -2.421722 -2.4917052 -2.4740074 5.899175 -7.5510197 -8.807859 -2.394733 -6.747275 0.40994552 1.776515 -3.5869398 1.425726 0.21239877 3.7738657 7.826308 4.062772 -1.0611117 -2.1529403 -0.6854886 -1.2785587 0.729025 -5.194297 -2.058733 -1.898966 -7.9874797 -6.4984174 2.4052987 -2.5467992 -3.1170154 3.6995173 1.1986363 -7.5720973 -0.84600365 4.9902234 9.310518 2.8394961 0.8854249 -4.5738792 -0.8071631 7.6008835 -5.3490844 -0.455925 -7.7291203 -2.0668619 -3.5746953 -6.6030407 -0.39350742 -10.384815 -1.4260287 1.0572449 0.7208365 1.5514766 3.596304 1.3248025 -5.833686 1.6176697 11.688313 9.79486 -4.577463 1.0602837 5.06604 -4.1095057 -2.5207844 -13.560686 -3.5931494 -3.548251 6.7715373 1.5712125 -2.8007414 1.9658346 -2.1073623 6.3934 1.85114 1.5480236 0.40439278 7.379128 -3.877995 2.480443 -4.5794735 2.8767033 -0.61967814 2.9561517 6.4534636	(S,S)-asenapine maleate is a maleate salt obtained by combining equimolar amounts of (S,S)-asenapine and maleic acid. It contains a (S,S)-asenapine(1+). It is an enantiomer of a (R,R)-asenapine maleate.
71668395	3.6648483 7.7200265 1.786794 -4.639337 -1.9078779 -6.8902793 -5.343576 2.6325603 -6.3868837 5.6735334 8.825178 -6.235551 1.7926664 1.6201475 0.456178 -4.4574623 3.0069284 3.9527051 -12.47843 2.7756555 -3.397109 -4.6433144 -2.4240534 -8.977235 -5.237564 6.5852222 2.4587917 10.525447 -3.9297793 -6.8244305 0.103011474 -6.3957386 -2.4768465 5.76924 12.244395 5.313927 -1.609838 9.246543 -1.3808626 5.503947 -1.0933818 -6.5520887 -0.053656727 -0.8355434 -8.285289 2.0103579 -0.86470056 2.1656883 -2.7769442 5.7110586 7.8686576 3.7024605 7.2017827 5.9457965 3.7392163 -4.0751076 0.20136628 0.7890692 -0.1990617 -3.413378 1.1554651 -9.190082 -0.50549024 10.65506 2.6446896 -0.16048536 3.1906266 0.2374621 4.546892 -8.720317 3.4548984 0.23532048 -5.2324443 1.3461336 -1.381293 1.6901615 -4.3126216 7.3966002 2.1301436 2.2597876 -5.043123 -1.7675275 1.726612 8.240488 2.5746303 -1.4038037 0.52986836 1.0375854 8.842182 -6.88148 1.4706197 3.4421413 5.7800384 -1.9944321 -1.9967285 0.086485475 0.6314815 0.60841626 1.5729015 2.6248877 4.9496727 0.31142825 -6.3234506 -1.9610182 -5.2208805 5.256331 -0.617112 1.0180871 3.7685623 6.936129 -4.789966 1.5491052 -9.156425 -3.9837718 1.790644 0.46396336 -5.7676897 5.151302 7.099571 8.6269245 12.253966 1.158076 -0.6171026 -0.02999657 7.1292663 -17.00337 9.260834 11.910039 -4.5718975 8.104379 8.991727 -5.844575 -5.6160407 4.0174212 9.406115 -3.3601322 3.964374 0.74252224 12.125614 4.1410174 -2.9159002 -0.12100881 2.3182418 6.2230263 9.6204405 -13.1425495 -3.6849601 9.908534 -6.845145 -0.41217825 -0.21857002 -0.49634373 -9.916689 1.8964202 -2.0021348 1.8208482 3.5228806 8.895052 13.148403 -3.3107305 -11.624747 4.788954 -2.4710937 -5.6815343 8.0089855 -0.34789917 5.496813 8.493606 -4.0749984 5.3392406 0.6370563 7.6731477 0.17310226 1.886297 -2.0296092 1.8297703 11.503336 5.2829556 -5.3791404 -6.40098 -0.026691735 2.4924884 -5.957522 0.8484526 6.4230514 1.8240161 -2.8098404 -1.8651979 4.8993897 6.7414436 2.9085507 10.412124 -0.012840688 -0.4337561 1.24491 5.4390583 5.0399656 4.3176074 5.0510516 1.5863104 -1.6796573 1.234502 2.8070197 2.9480681 3.6934056 -4.7321577 0.5552726 -3.8127644 2.0018566 -0.96297866 -2.0179365 0.6187272 4.545905 -8.4122505 2.6648784 -1.8956065 -0.9568386 -6.2543497 5.377728 -3.8758779 -2.6381845 6.2939825 -4.8329053 5.3884697 -15.0947485 2.2718573 -7.244531 -0.6666967 -4.815194 5.4891853 2.762697 1.4375228 -0.78808194 -4.4101543 3.4262528 -0.8182289 10.673321 -2.5222316 -7.6366014 -5.8902984 -1.8650341 -1.867534 0.7435956 -2.4922585 2.9602299 3.5208144 -0.6963071 -0.5681919 -4.425402 8.226069 8.784729 2.0519514 -2.309843 3.5189395 4.1012836 -2.4321997 8.679969 -4.406715 -8.468705 -5.148835 3.4416573 -5.104986 -2.18053 -3.2504787 2.4625065 1.6955162 5.6549063 -3.6967566 8.680321 -2.5617888 -4.270401 -1.4335355 1.0551401 1.9818728 1.3914219 11.9970665 0.39469337 -0.31632754 5.919626 -3.1971529 -5.5443835 4.007686 -2.1443298 1.177111 8.119833 4.614427 -1.1420835 -3.9923978 8.100115 5.9572163 6.33356 1.29883 7.4107866 -2.1344414 3.1827164 -4.7791023 1.7521024 0.26033598 2.0704908 3.2771106	(7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an icosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid.
16133832	7.744886 50.620975 4.143818 -91.03349 7.4530134 -88.973434 -29.044277 43.334602 -47.687202 21.400255 44.763103 -76.19776 -3.6756709 -37.639015 -21.012243 -46.44357 3.2697728 -3.5771308 -66.067055 35.167877 -72.50562 -38.464203 -46.57489 -76.18704 -31.056074 32.370686 51.274193 50.85879 -41.72006 -69.31091 7.456526 -34.25382 -3.8110483 67.350945 38.675663 33.528336 -12.218802 48.94432 2.1554017 83.324036 -33.048954 -18.522089 -10.343329 -2.6119692 -100.54066 -6.4157796 -3.0042841 26.737696 -27.732306 63.217495 52.387703 26.793795 9.889963 39.5753 46.67274 -14.363385 47.07802 11.251545 -14.577656 -27.869625 3.0940769 -37.989685 65.719666 39.863235 -49.255527 37.898727 41.845978 27.397093 4.175136 11.027441 5.1243715 55.46235 -77.0281 5.7697225 -39.026615 -6.427418 -45.438797 1.27492 21.497267 71.252884 -86.859985 -51.012383 -38.83705 73.33273 56.151722 -39.884483 12.13985 45.89679 75.09191 -7.110575 -6.488644 11.652209 -16.492506 47.23738 -14.36715 14.031352 -0.2183589 -15.875001 -35.139935 34.793774 24.342468 19.274076 -52.534298 -36.570057 3.4617634 -26.817715 -26.736322 -6.960162 -8.588934 82.16063 -64.609726 -34.32565 -55.440994 24.292229 33.78297 -35.526558 19.848703 51.12139 27.241772 68.95321 41.607883 -6.0260925 -49.446735 -1.0467893 44.320656 -87.70775 105.5127 100.65809 2.0711105 43.902676 110.56187 -0.29353133 -69.00296 85.076965 65.58298 -24.490139 -19.287487 -6.6286373 120.399055 7.2593703 -17.350855 -36.93589 31.662794 67.036064 84.80581 -102.22383 -27.853844 70.41582 -79.0925 2.8921504 28.95231 1.6125455 -33.194786 23.435642 -20.246136 -7.6796227 71.80029 44.717598 83.0003 -37.816517 -101.6638 -5.6626573 -54.785076 -68.36887 27.44626 -69.30862 111.41015 42.685795 -51.895805 6.953285 -31.179766 46.564754 23.975304 9.007024 -1.821994 -39.952763 101.51275 98.49854 -115.16485 -124.0664 66.03417 -13.425735 -42.270477 38.76048 64.847496 30.979568 -19.182789 14.061226 34.77632 68.474464 85.54982 71.40682 16.836779 -42.38482 -41.657043 11.828826 31.534805 36.93721 24.504387 -5.95148 -36.493664 -50.494785 23.38144 57.593678 -6.2841735 -25.202593 51.846798 41.992775 35.412373 54.234104 10.774242 5.478607 13.091469 -26.097692 31.310198 37.85487 -71.77927 -13.71028 31.295044 6.9783416 20.599644 21.942698 -50.619705 21.7384 -96.651886 6.7041335 -28.897795 16.691896 -66.84664 53.544777 -9.339262 8.399159 -83.00918 -30.322744 32.422516 39.15752 60.95963 1.9962949 -8.50191 12.0915985 38.949833 3.5165365 -16.70059 -11.926967 18.55643 -35.921185 4.8064785 -5.115602 -45.687225 37.219692 90.83659 30.87305 0.94307166 39.36682 -29.551073 11.529666 77.257805 -48.278275 18.248693 -26.200438 14.795652 -60.554195 -18.94262 -1.3599067 21.54177 4.617389 26.290281 40.44931 73.83551 -32.021984 -32.3897 3.0104706 31.252712 44.612846 74.35862 -13.918631 -18.22889 -4.128666 -29.51793 -15.765376 -53.992046 -2.4825222 -11.520434 14.308035 69.86663 -7.1604657 3.8991253 4.6997137 37.363995 -21.607569 98.75766 -14.366587 58.596245 -29.08752 -14.0597315 -76.66005 21.438856 0.8025094 46.329136 39.47348	Ghrelin is a 28-membered appetite-stimulating polypeptide consisting of Gly, Ser, Ser(octanoyl), Phe, Leu, Ser, Pro, Glu, His, Gln, Arg, Val, Gln, Gln, Arg, Lys, Glu, Ser, Lys, Lys, Pro, Pro, Ala, Lys, Leu, Gln, Pro and Arg residues joined in sequence. The O-n-octanoylation of the side-chain hydroxy group of serine-3 (Ser3) is essential for ghrelin's activity. It has a role as an appetite enhancer, an apoptosis inducer, an antineoplastic agent, an antiatherogenic agent and a human metabolite. It is a polypeptide and a peptide hormone.
135409352	-0.4582019 6.8064184 -2.8376417 -0.77836293 0.8817435 -3.3225567 -5.147198 4.52671 1.1558304 2.5315216 4.1996274 -6.032947 1.0556214 9.253612 1.4004638 -2.4864054 1.4474311 0.48659712 -10.616993 1.7504197 -3.8795745 -2.6772723 -3.5496597 -2.5911872 -4.715451 -0.7173028 -0.7005083 4.460436 -0.23952551 -3.2125638 1.04251 0.9233358 2.6305766 4.490008 5.665054 3.689871 1.5327789 1.9117197 2.1808069 -3.0745811 1.0691739 0.029483259 -2.3053548 -2.6975646 -3.439627 0.1290928 3.5862072 -0.52634305 1.5811629 0.7034336 4.0181956 -1.5102112 1.5827101 3.6209588 0.22922894 -1.7978296 -0.5170885 -3.9986382 -3.5305603 -1.9871378 -1.9021903 1.1605669 1.6955479 1.4210608 -3.4438894 0.45034993 -0.08635828 3.6510797 -0.18251045 0.67913204 0.76058555 0.48677102 -4.850362 -2.615594 -2.077427 1.4095547 -4.08673 4.9198256 4.7695713 4.7047925 -0.9022823 -4.341122 3.1891809 3.015053 -2.4469376 1.1744367 1.0466347 0.690005 2.4012094 -4.226343 -3.3718646 -2.5321996 1.0339035 -0.37043148 -1.1303203 0.6303569 0.2726037 -0.90910643 -1.7365268 -0.05995119 -0.7136102 -2.3881946 -4.3239474 -0.834177 2.96679 -1.20995 2.5901814 0.2844826 0.67267776 2.0562372 -3.6111934 -2.1484191 -3.6909735 -4.012142 5.665213 -1.5730035 3.2040997 2.0588367 4.126237 4.975672 4.3600354 -1.7313951 -7.4684696 -2.2937014 5.4535217 -2.7086585 9.301057 0.9916928 -0.11570126 2.760151 3.2779016 0.5322426 -6.816119 2.207703 8.093487 1.4093908 1.0461117 -2.2727895 5.4724383 6.885241 0.8295453 -3.3020515 -0.08357346 6.1457214 4.355357 -1.6984369 -2.3879385 4.716176 -7.1054254 -1.1101537 4.892319 0.7077933 -11.060662 -0.6602194 -1.4069388 -1.4543476 5.234815 1.1491964 1.6832222 -5.668514 0.37616512 0.8912004 -5.981413 -2.377429 3.1968303 -5.3794823 6.0284753 3.1772897 0.41678733 -1.5448588 -1.4374874 -2.8555012 5.385213 -4.086895 2.305764 -1.5823028 1.8383886 -1.481903 2.7813692 1.6726031 0.7791863 -2.306457 0.7867726 -2.673007 5.579037 -3.2582393 -2.9043965 1.5422401 0.83800745 -3.242299 8.184328 0.6190721 -1.2366384 -1.835204 -2.955805 -0.10072423 -1.8687136 -3.4564605 -0.4395688 -1.8711644 2.769675 -4.148042 2.371432 2.9799476 0.7960941 4.2146587 1.0456483 -2.975943 6.7368083 1.7474681 0.9603785 6.376357 3.9425116 6.329924 3.5032244 2.9874282 2.6407435 3.8862891 -2.121623 -1.426541 0.1382916 -10.716554 -4.448116 -0.56872225 -4.825489 -1.714235 3.4316864 -6.236734 1.6329858 -4.25768 -3.1363018 3.9959035 0.14888985 -2.1084416 -0.42904505 0.98863864 1.3881937 -1.121319 4.0891805 0.102401346 1.6695164 -6.151172 -2.7005308 -0.9115677 0.8359579 -0.29693198 2.3253117 0.76834023 0.3939584 1.0782186 3.4024374 1.389038 3.4884663 1.5542521 -1.6707276 1.4335961 1.8808525 -5.5386934 0.66043556 -3.4717462 -1.5660205 -3.0867083 -5.330574 3.4759283 -4.11404 1.1271614 -0.41027504 1.0604883 0.7151923 2.2579403 0.58052343 2.162276 1.2105227 2.3809693 5.387499 -2.7776906 4.776773 0.58142984 -0.10475866 -1.4854646 -2.6025593 -2.823061 -0.68846834 3.0398653 2.1597435 -3.155817 0.3629615 -0.56518406 0.8886246 -2.8445487 0.26587418 -0.3143639 3.5038476 -1.9515555 -0.9716434 -1.9547607 0.100354984 1.4739044 -2.0360548 0.05093407	6-formylpterin is pterin carrying a formyl group at position 6. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a reactive oxygen species generator. It is a member of pterins and an aldehyde.
448209	-1.0029336 14.442661 0.7887454 -2.3158672 -1.6650962 -22.761194 -2.3665683 3.9517117 8.622254 6.375319 6.424151 -10.004727 -7.305902 8.600557 1.7973078 -0.88374805 6.445684 -4.5967064 -26.283587 13.171465 -8.3281765 -17.731339 -13.660406 -5.9435782 -8.351117 3.289626 2.2719483 9.490034 -0.48738343 -11.469705 2.777213 -4.316745 1.9272501 10.84173 15.951922 3.816294 -2.3454475 9.609381 0.31316882 -1.8582158 -10.018945 8.470217 1.4170526 -2.4446008 -9.61066 -0.22406498 1.857698 6.1434703 -4.9054146 14.193316 12.964111 -2.2689927 7.9494004 5.880263 11.278925 0.50858426 -1.4739679 7.081456 -5.5861063 -5.3930254 7.493708 -8.454078 6.5135064 11.020839 -9.237373 -0.62470233 7.419331 4.2852983 1.5327672 -3.498373 2.3070998 5.941159 -15.258577 3.1981273 -1.1454849 -1.6367729 -14.187449 11.86698 3.4033802 5.754129 -9.533239 -11.011499 -2.4534428 4.940835 3.9746363 -5.340756 10.387346 5.353476 11.907949 -4.1657305 -1.6105169 -4.681791 1.8055958 5.252896 -3.9126725 3.6783118 9.664987 -0.825751 -3.111703 -3.7722538 8.628802 -0.08684607 -15.663322 -4.3459125 7.402357 -0.7466383 -1.6032121 1.9506476 1.3314399 11.42106 -9.37377 -1.8255913 -2.8451886 -2.2577841 17.772074 -7.478203 -3.3837976 4.6588144 11.949375 8.7235155 8.248009 1.0040661 -17.077925 -3.065757 10.345762 -14.370594 18.734749 14.597968 -8.748609 12.646577 2.8048656 8.599416 -18.954271 15.549191 25.673038 0.1235193 5.174926 -0.20448667 21.955645 13.761355 -2.5583482 -3.107908 2.3703053 8.243256 23.199823 -12.325715 -7.2878885 19.906734 -12.365738 2.1322985 8.525677 3.6786811 -19.052021 2.906046 1.9053423 6.3100944 20.162798 13.275653 18.053528 -9.024294 -14.927748 -3.450714 -15.418804 -3.9327128 3.3297002 -7.4098463 30.349092 7.201399 -11.980243 -0.23116556 7.287035 7.2430735 12.603577 -4.822109 -2.2536283 -0.7451121 20.530691 13.1364975 -1.4005941 0.24015637 -6.6112347 -2.1110399 -10.89256 1.6535163 6.9460297 -0.778898 0.35937768 -4.455336 5.456987 -2.5169528 13.570802 5.3448434 4.9011207 0.032858673 -0.6610973 9.04167 6.3640103 -0.38408113 0.10370824 -0.69127774 -2.7099674 -3.0092766 7.2164545 12.7038965 7.3813424 1.2435157 3.0165803 -5.1255035 5.878736 7.8815684 6.447468 1.2536495 -4.33792 3.5214834 -0.54284835 9.288828 -3.3237312 2.703295 7.6767645 -4.2527843 -0.87882847 -7.795667 -5.5173235 9.357609 -11.6086445 -8.298661 -8.316316 3.2745733 0.49695557 2.7719135 2.6797912 6.5929594 -0.40309596 1.3164792 -1.2522643 -1.2403386 10.031681 0.7612189 -11.25461 -9.831701 1.7633333 -3.441094 -5.098544 -2.4258037 8.675218 -2.317169 0.037446678 -5.5062714 -4.086602 -1.1796448 9.776065 6.1710544 -1.1534259 6.263761 3.36332 8.730897 1.5187316 -13.838755 -5.55087 1.1916711 -5.291146 -5.892233 -0.5331496 1.8042959 2.2413962 -4.039456 6.6661534 3.7426114 8.259682 -3.7792861 2.2534184 4.475115 1.2670287 -0.5810697 18.027683 13.10048 -0.29539257 -9.010723 2.2695026 5.606946 0.54169905 -3.701871 0.45885098 1.6235939 9.422435 -10.283218 -4.9117866 -3.9999099 9.610826 0.09748696 7.8572702 -11.153348 20.804644 -7.2463923 0.8733208 -18.194616 -4.766634 -2.153675 7.2241974 7.5182004	CMP-N-acetyl-beta-neuraminic acid is a nucleotide sugar used as a donor by glycosyltransferases for the synthesis of sugar chains It has a role as a mouse metabolite. It derives from a N-acetyl-beta-neuraminic acid. It is a conjugate acid of a CMP-N-acetyl-beta-neuraminate(2-).
146026613	0.4657689 8.578441 -3.729769 -6.342142 0.3598993 -5.59727 -12.745471 7.2083216 -4.8080935 4.2077255 10.276459 -12.255187 0.909703 13.633778 5.1014004 -6.4555836 4.7920394 2.3966494 -15.153064 5.1025405 -8.744529 -2.9506779 -2.528181 -11.559892 -2.6995635 0.78211784 -3.510921 9.655967 -3.8748853 -7.4119234 -2.3136334 -0.2933756 5.2980084 7.0446835 3.6921263 6.557401 2.4348276 4.5780177 3.8630145 -0.9612588 -2.8935094 -2.8849747 -0.24861339 -7.496843 -3.0144067 -1.6891073 12.158833 -7.7530804 -0.79390144 3.8785872 10.247817 -0.043067887 6.206655 10.3547125 -0.36077136 1.0629199 -4.0052247 -8.90117 -7.2422023 -1.0120941 -2.4304776 -4.381601 -1.7838502 5.5471525 -1.1578287 2.2164035 -0.6809457 0.6900952 -2.8960228 7.3569303 2.6695557 -0.24933901 -6.0856853 -2.0104427 -5.7997007 -1.0525875 -5.2137046 10.984732 12.535439 10.238696 0.39001676 -6.791496 3.624371 3.8151762 -1.9081281 0.44679695 2.258748 0.76967883 12.522846 -6.1392746 -3.1133547 -7.8645306 0.19379482 -2.54252 0.20417202 2.8446472 0.024737135 -1.8072536 -4.2136917 4.056219 1.0887327 -6.8569746 -9.43556 -4.4598646 3.4898808 2.4783669 4.209387 -1.5629293 0.6733284 5.155916 -4.328176 -2.0135567 -9.57685 -5.3849134 9.952206 -5.2432804 3.5233388 1.8010839 6.7921963 11.716126 7.938153 -4.067595 -11.378419 -2.74371 10.84057 -9.180214 11.326543 8.133014 -0.3134101 4.287429 9.42808 -2.893152 -14.648771 5.6274176 15.689045 6.1988263 -0.17600468 -7.004647 9.085817 9.154211 -5.090792 -1.6196309 -1.2157137 8.262356 12.886749 -10.279884 -5.2575364 7.6438193 -11.376897 1.5491596 11.7446575 -5.4448633 -17.645529 1.891217 -4.0650363 -1.8501004 7.585659 3.8654623 0.7387928 -10.202927 -1.4861573 -0.17263593 -9.2712 -4.053817 9.650467 -8.436959 15.7050705 6.1019506 -1.656351 -0.049349263 0.5577644 -1.4254818 11.284719 -3.5825691 5.4294314 -4.1603627 7.43504 -1.1393051 -5.616391 1.2539834 9.2391815 -2.2514672 -5.528884 -4.703894 7.319999 -0.9032285 -10.144874 8.828035 -0.5636449 0.08933724 14.474994 0.11364682 -2.7948573 -2.3735945 -7.953453 -3.323714 1.2176442 -2.8064392 0.9465799 -2.479802 2.6616433 -12.752512 2.7398374 4.8571787 -1.4148105 1.5206631 -0.5209551 -4.4029026 8.552163 3.1682792 -5.7199864 13.329192 9.01928 6.208695 10.343984 3.992109 -2.7504823 5.559459 -2.185711 -1.1309822 4.3950577 -17.821335 -9.450085 -2.3351905 -13.90755 0.3330618 12.628993 -12.442925 4.3286514 -7.507452 2.1579738 11.591392 4.241867 -4.9927125 -1.0168489 1.0311956 1.6392539 2.0072033 3.4002285 2.2549596 3.7369483 -13.706416 -8.058558 1.0365009 0.3529151 -3.9103734 10.751225 2.5819528 -7.3615193 1.946421 5.359038 6.725895 10.471991 -1.2774112 -5.7211614 -0.52368605 7.443128 -8.922015 2.0411093 -14.679172 1.0715954 -4.4376936 -9.360901 6.063784 -8.671072 0.15378186 -4.0020585 1.2274557 3.8116157 6.821553 2.347025 -2.0460632 4.8785458 15.827524 17.525024 -6.6293263 5.6503706 5.63495 -1.5709176 -3.3352664 -10.2483835 -10.741873 -7.314505 7.3865995 7.023955 -2.716456 5.4679294 -3.183877 6.079644 -1.8661097 4.9576397 3.551023 9.453946 -6.501161 6.9338455 -6.3032384 4.233319 4.9988637 1.1385133 4.444601	Zolasartan(2-) is a monocarboxylic acid anion obtained from the deprotonation of the carboxy group and tetrazole NH group of zolasartan. Major microspecies at pH 7.3. It is a conjugate base of a zolasartan.
25243248	-2.8890038 3.5924983 -5.681236 -6.218729 -5.3787155 -8.599554 -5.0652633 2.9903243 0.01599659 6.0743155 9.885396 -10.14004 4.3865047 15.46814 9.570772 -2.6037357 9.297611 -2.9263506 -20.166567 -1.9822187 -0.71462965 -11.296599 -2.8267808 -11.020643 -1.3173914 -3.9858532 4.479824 19.058245 -3.4365215 -2.849394 -0.44308272 -2.10262 6.21783 2.9528866 6.697936 5.9166245 2.1988428 3.5461514 1.6405576 -4.870911 3.4223742 0.009302586 -0.78250957 -13.394933 -1.7280504 -2.6914847 7.634767 -4.556048 2.8767755 12.032468 9.023873 -3.8018608 9.5928955 10.5877285 4.829994 2.7235224 -11.089039 -6.101578 -5.223294 -6.231114 1.3695921 -4.7846975 -1.5922706 8.929178 -5.4165616 0.89107394 5.7630773 2.098086 2.55685 5.1242733 6.8643627 0.33023828 -8.698307 1.2802778 -1.7738636 -4.05304 -12.131201 11.161787 12.091487 2.1761615 -3.272638 -4.449018 -2.9123793 0.81993985 2.6140833 -1.8130951 0.21386042 -6.1340075 10.776816 -2.9105792 -2.2020671 -3.61856 5.621068 -0.029134244 0.4667269 2.8751714 6.220932 2.1242669 -3.1676342 -3.7948637 4.433 -10.624519 -15.034323 -4.2864413 5.1185718 4.3055577 -0.8916013 -2.134866 4.9898663 -2.068591 -5.226626 -0.69567513 -8.592517 -4.0945826 5.4439692 -9.188985 -0.122483425 0.5596709 6.264162 14.972342 7.974917 1.5374575 2.5999546 -0.8831584 7.77493 -15.006827 10.240114 8.350315 -6.4136214 8.451889 6.2701654 2.00709 -16.517065 5.6404805 17.87503 5.424109 -1.9406867 0.6264706 17.260113 15.853238 -9.587665 -3.9417672 -4.3072195 10.03561 12.195394 -20.608059 -2.8097007 0.4346644 -16.758087 2.497745 3.7610805 -2.7954643 -26.047533 7.9576206 0.5859957 0.009931568 11.666333 8.221009 7.9534106 -11.616587 -12.742723 4.4185905 -1.5044446 -10.146397 7.6330485 -3.6933951 11.745896 11.307696 -8.117801 -5.2439976 0.9471691 10.391251 7.3955364 0.705508 -3.8800735 -3.3555796 10.436122 9.1514015 -5.7304597 1.4998016 3.4476664 -2.461477 -14.914744 -6.3735166 7.8328743 -3.481763 -8.259876 2.0468194 0.992781 1.2142681 3.5151472 7.0473843 4.5609293 0.5966245 -3.394598 1.8222158 8.531371 -4.2061734 0.21733189 2.8923407 3.62798 -9.594352 4.6601877 7.2624135 -1.4433131 -1.415594 1.7301278 -7.334514 6.764996 1.6075721 -5.6923175 8.136374 0.41288748 -8.445141 4.7261524 2.176084 3.700139 2.9845285 3.5769796 -3.7713778 2.3768334 -2.8115396 -8.688855 5.1378236 -11.49517 0.597016 2.9609191 -1.8792381 2.5165575 -3.378508 6.735265 7.9105854 1.3006063 -4.565711 -1.456528 0.26214334 -2.2032235 -4.251032 -3.4666038 -8.822085 -0.5312123 -3.0824513 -5.054604 -3.238276 0.91850865 1.6300942 2.5252116 0.68932176 -3.3211927 3.8877695 2.4827492 7.7588224 1.4030653 3.6270173 -2.5755098 -4.248364 5.011691 -10.74233 -0.24824157 -4.2341695 -2.770384 -12.799952 -7.879326 3.0873199 -9.934409 7.0986047 3.4608636 6.6577334 3.6513677 4.3598976 2.0731604 -5.233922 2.450897 15.081842 8.368045 0.39939678 4.083356 9.026885 5.704173 0.15725073 -19.55297 1.2762644 -11.008111 5.344466 9.774303 -9.490692 1.6102633 -0.08305775 15.14899 5.844801 5.234266 2.3159337 12.520278 0.6024432 0.21703877 -10.413386 4.4919186 -0.74588954 4.005571 4.7640057	Lespeflorin B4 is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5, 7 and 4' and prenyl groups at positions 6, 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydroflavonols, a tetrahydroxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
74689	0.7203858 4.2039857 0.79902804 -0.4688173 0.8374639 -3.0164585 0.8479819 1.9649861 0.8075823 2.177113 1.9879658 -2.0952218 -1.3145711 1.9426181 0.32139826 -0.8824122 1.227461 0.10537119 -4.5277123 3.1153953 -2.5160346 -3.0458524 -3.426853 -1.6945155 -2.9156253 0.74990875 -0.10203829 2.4454658 -1.1454982 -1.4706122 -0.3728443 0.32041904 0.39246 1.6642064 3.8310003 1.2586066 0.24541266 3.4794102 -1.0901568 -0.86677086 -2.00402 0.41483906 -0.7984664 -1.4686716 -3.2323115 0.98676467 1.6742127 0.09973479 0.06995867 1.3114699 2.4543905 -0.49172807 1.3901119 0.8703717 2.1054707 -1.3197911 -0.29652572 -0.14331314 -1.7089664 -2.6275363 0.15659691 -1.9788209 2.6107657 3.5269263 -0.13738286 0.45549786 0.035423934 -0.9770748 1.2471876 0.45641354 0.13792008 1.6687424 -2.8981688 1.6213508 0.08252472 0.446524 -2.3047302 2.8793428 -0.2373773 0.13935903 -0.43026164 -1.4355233 -0.7465668 -0.61788344 -0.8531013 0.037467897 2.697631 1.0048811 3.6005952 -1.0071708 -1.0622295 -0.08152149 1.5100085 -0.7227067 -1.0981219 -0.045128487 2.8960445 -0.96546173 1.7137134 0.5806399 2.6698701 2.2162395 -2.851474 -1.0450552 -1.3274189 -0.60923 0.927989 0.5043287 1.8920455 2.9166882 -2.8656206 -0.79484266 -1.2004441 -0.1668573 2.5777292 -0.86185557 -0.6984829 -0.25864333 0.65456533 2.063282 2.698983 1.189398 -5.679523 0.6971729 0.60117054 -2.6063895 3.8828824 2.5662344 -1.1809254 2.7442155 2.0841815 0.21221834 -2.9674428 2.902883 4.464046 0.41030204 3.0110264 0.10222855 5.024461 2.1701818 -1.123191 0.7786613 -0.38203955 1.7905077 4.2392426 -3.5284557 -1.4973556 4.902127 -3.3518624 2.1346655 3.3859882 0.4477139 -3.5267339 -0.021149117 -1.2531474 2.5787683 3.9467285 3.7842286 4.46024 -1.3978779 -2.760266 -0.050998412 -4.030274 -0.79957193 1.6092077 -1.4210774 4.927416 0.8605479 -2.5355382 0.5786167 2.6024811 3.096545 2.3906038 -1.3004037 -1.2094036 -1.03223 4.704144 2.0999348 0.41620272 -1.0618068 -1.3103993 -0.5637685 -1.8782918 -0.2505618 1.9410936 0.53684276 1.9556049 -0.7048021 0.31138563 -0.5419514 1.7584199 3.3051295 1.0686991 -0.035421014 -0.58424574 2.1665263 1.6714472 0.10545685 -1.7072564 -0.14842209 -2.857456 -1.2995291 3.2735238 2.9823642 1.6698347 0.50127167 -0.71368617 0.38414046 0.92613816 2.9512405 0.44753253 -0.2745615 -0.92902136 -1.400477 -0.41185415 0.6348453 -1.4639647 2.2361133 3.4926257 -0.41458508 -2.1830926 -0.59760535 -0.7891254 2.3139467 -2.031365 -2.2968087 -1.6527083 1.1101563 -0.110150784 -0.5938438 0.08905193 1.4746441 -1.2106909 0.73123306 -1.3986632 -0.7297817 2.6693566 -0.6712082 -1.662259 -0.65794414 0.65723544 0.0028694123 0.11424388 -1.2343023 3.1978574 -0.12553017 -1.0077183 -1.0052646 0.6251107 0.008986793 1.544682 0.2807791 0.71716565 0.43865255 0.6063726 0.15139638 0.115979 -3.798183 -1.3621371 0.050542787 -0.7041966 -1.5305523 -0.18671183 -0.52912486 2.645817 -0.9513761 2.2071123 -0.914883 0.4636035 -1.7812281 -0.43262044 1.2795938 1.9040015 -2.8359485 3.6723638 3.846451 -0.8754835 -4.4837465 0.2019152 0.3312117 1.3319478 -1.761962 -2.0431168 -1.0531577 2.0666945 -3.1256344 0.90187484 -0.7644671 1.735084 0.073501885 0.6944315 -1.7042701 1.4854933 -1.254163 1.0073427 -1.8776481 -1.7555914 1.3576503 2.2847042 2.3773272	Ethylene glycol monophosphate is a hydroxyalkyl phosphate obtained by monophosphorylation of ethylene glycol. It is a hydroxyalkyl phosphate and a monoalkyl phosphate. It derives from an ethylene glycol.
53321447	-2.4445767 1.6019928 -3.3438025 -4.297199 -2.8510902 -9.57263 -5.3205523 3.7799406 1.2262903 4.161868 10.90158 -11.760946 0.8778601 16.253778 11.558447 -2.4956524 11.082025 -0.054025427 -18.814863 2.6019325 -4.670356 -12.92632 -1.5083791 -6.0613866 1.4785836 -0.73195636 0.004811436 15.175256 -3.596664 -4.8888707 -0.9997904 -1.9324296 5.812807 4.889744 4.931204 5.9094214 -0.6012741 4.2906246 1.3159616 -5.3510947 0.66280437 -0.08938584 1.0889962 -13.939349 2.153052 -1.5157192 8.898056 -3.772068 4.0090303 11.730675 8.2555895 -2.4301288 7.768483 8.724619 -0.8722639 5.4896774 -10.298886 -4.2910438 -3.457702 -4.2799625 2.096581 -6.3532186 -2.8915994 4.738541 -2.8361182 -2.8355348 5.13226 4.6050353 -0.36805916 5.7605443 4.0375533 -3.6151938 -5.125438 0.11111832 -2.030126 -6.8407083 -6.620271 14.427063 11.065316 7.531155 0.18070105 -5.5486536 -1.6114498 2.1962867 3.8374412 -2.4553561 0.50833905 -5.2362823 13.487119 -4.566304 0.16669351 -6.141216 1.5700897 -2.5329454 3.7187467 4.07713 3.258737 2.2939556 -6.27396 -1.4965415 0.80383 -11.748621 -11.754925 -3.5282352 6.8656764 4.30076 -0.22182977 -4.152806 3.9689171 -1.4428433 -7.3657255 -0.0070283413 -4.7820697 -0.38200814 9.278744 -6.5919647 -1.0992018 -3.7453175 6.5282564 13.522262 8.353985 1.4004831 -5.056075 -1.6521151 10.770482 -12.298966 8.620725 7.1485868 -7.5353384 7.1083355 3.824974 1.3744211 -13.038276 1.7206343 17.469631 9.003664 -2.458323 -2.3660595 10.227997 13.879214 -7.6900167 -3.483148 -3.2563934 8.941991 12.345659 -13.966994 -3.9664216 0.12710747 -10.2759285 -0.570609 6.345435 -4.418739 -21.301311 5.1171145 -3.551428 2.3434129 10.2442665 5.2338834 2.484442 -9.911354 -5.588676 2.72045 -1.2731072 -8.312868 10.255566 -3.047887 14.039332 7.7870154 -6.0820932 -6.1763725 0.6740358 9.0333 7.1797705 -2.4111698 -0.8318964 -2.266182 6.564767 3.9251904 -5.1807604 4.587041 3.3831878 -2.639835 -14.073821 -6.184228 6.3362527 -2.7015324 -10.096163 7.274842 1.4689401 3.3311894 5.8872623 2.5759175 1.9611685 0.9632366 -6.162465 -0.70354986 9.159394 -3.4835148 -2.0741336 -0.7528401 1.7964911 -9.555356 4.2907205 5.885018 -3.4934912 -0.499754 1.0163928 -5.3731036 5.458011 1.0832815 -5.253957 9.602448 -0.1040492 -5.5867243 6.447097 -1.0709203 -0.21743643 6.136145 0.058581725 -4.1179976 3.2741103 -8.24953 -7.6154284 -0.51829326 -8.567676 -2.6321054 7.931784 -3.041567 5.126169 -5.444806 6.7456555 10.660933 4.262637 -4.7168794 -3.673963 -0.87209654 -0.9956335 -0.64482695 -2.917634 -9.641494 0.6185288 -6.1456246 -8.964736 0.20016128 1.2149425 -1.2702477 3.6065624 0.87601095 -5.0771284 1.6757594 3.359534 7.9404774 3.9312742 1.4687331 -3.490726 -1.6437652 4.9554777 -9.639695 1.9581147 -8.376557 -1.4488586 -9.795596 -7.4441147 6.194214 -9.594434 1.4343266 2.3181367 1.2762736 2.886506 4.2639313 5.656858 -4.778959 -1.0699815 15.385325 11.806137 -0.18940549 5.4518614 8.007569 3.9522629 -2.300248 -15.292068 -4.52812 -8.380096 7.7684054 9.408616 -7.9811606 -0.41365546 1.7602206 13.612022 5.9167295 3.2768097 1.8048509 11.827818 -0.96671665 1.2130876 -8.0343485 5.557035 -2.5155072 4.987853 5.5977445	5-hydroxy-3-(4-hydroxy-3-methyl-but-2-enyl)-8,8-dimethyl-2-(2,4,5-trihydroxy-phenyl)-8H-pyrano[2,3-f]chromen-4-one is an extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2', 4' and 5', a 3-(hydroxymethyl)but-2-en-1-yl group at position 3 and a 6,6-dimethyl-3,6-dihydro-2H-pyran group across positions 7 and 8. It has been isolated from Artocarpus odoratissimus. It has a role as a plant metabolite. It is a tetrahydroxyflavone and an extended flavonoid.
25245027	1.1831912 2.3843608 -1.970277 -0.8798295 -2.4644701 -2.7418573 -3.2011232 1.5317127 1.7600291 2.1082878 0.98548055 -1.3113604 -0.3645957 3.2619665 -0.5604614 -0.62214994 2.3777866 -0.20307791 -1.9063338 3.2652984 -3.0544572 -2.5668557 -4.6121316 -2.3830326 -1.6702751 -0.55923134 0.5211395 3.9515715 -1.3122596 -3.1445456 -0.9469381 -2.2963157 0.6339104 2.8034117 2.328758 0.7560595 0.83355415 0.547654 -1.3947827 1.7917356 -1.6875293 2.073751 4.5917864 1.1482221 -0.90972126 -0.95636785 2.1900184 -2.0677686 -1.8213118 -0.45923835 4.488437 -1.6678467 2.19097 1.2855879 0.10769883 0.43446708 0.35504043 -1.0610558 -1.0112553 -0.09294692 1.5309243 -1.0443833 -2.1801498 2.1683986 -1.7512566 0.5549482 0.51919943 1.2699502 -0.3955893 1.0568175 0.4247197 1.8598745 -0.46787107 -1.7999983 -0.6110002 -1.997715 -2.1485646 1.7916391 2.6817107 2.7932935 -1.2785043 -2.677953 0.95033616 2.7528667 0.4747121 -1.9568799 0.5365648 0.32623592 4.3980637 -2.9474437 -1.4819239 -0.09421122 -0.97921026 1.8133016 -2.7905445 1.7573957 0.27410978 -1.312339 -2.5571878 -0.24806467 -0.013282746 -3.0915384 -3.4076421 -0.30167162 1.5910822 -0.17855147 -1.0558472 -2.7873669 -2.236392 2.5014124 -0.98152405 -0.6550171 -0.31282324 -0.19605829 3.2082918 -1.0707216 0.7007317 -0.5079521 3.157799 1.9475198 1.3635464 -1.4741031 -2.2675884 -1.154204 2.2459493 -2.9534652 4.6142845 2.524654 -0.32928473 2.2218874 2.83601 0.739607 -4.38384 2.1441312 4.861151 1.1996781 2.847055 0.8389828 2.7370036 3.3405187 0.16996378 -0.32768098 0.045000285 2.0147095 2.942339 -1.2684956 -1.8750744 3.7318976 -0.55348456 0.4300198 1.1442714 -1.1559814 -2.945004 -0.7779789 0.8613267 -1.0821953 2.7585855 0.96114296 0.636233 -1.0653194 -3.7041638 0.328951 -4.2652855 -0.62338996 -1.7357346 -4.8230624 4.906645 0.8517333 -3.4780936 -0.90536606 0.04319511 -1.0073278 3.2067642 0.58110166 0.93868333 -0.44178578 0.03237749 3.487913 1.038686 2.0996752 1.6644678 1.2608585 -2.0063784 -0.887875 0.8646052 -2.1614366 -1.9267662 1.6775638 -0.34489718 1.4202815 3.8655634 1.5629455 1.4779297 -0.33981296 -2.178468 1.3115308 1.6840903 -0.108077794 0.20699044 0.45323655 0.1616354 -3.29349 1.4518173 3.5345356 0.94970745 2.0196967 2.1936345 -2.234723 1.7022116 2.7141702 1.0329386 -0.15247841 -0.49959907 0.891086 1.6552616 0.82083386 -1.4549241 -1.6413271 -1.0553225 -0.29719463 2.5990708 -2.3293374 -1.7349125 -0.11678232 -2.7010772 -2.6313512 0.73451054 -1.070519 -1.505353 -0.41262823 0.37317532 1.456825 1.7144194 -0.7956143 0.68974745 0.94546247 0.97204 0.10103911 0.755886 -0.96005774 -0.59729296 -3.6580386 -2.8105245 -0.06451039 -0.27946568 -1.6753387 2.324914 2.5775182 -1.3781623 -2.0808878 2.9272082 2.8643203 0.6474102 -0.4150058 -1.2556714 1.4317211 2.814209 -2.7861035 1.0374007 -1.5486292 -0.77737033 -0.15804774 -2.612738 -0.7223161 -3.802169 -1.7753001 0.083875075 0.24561505 1.7283144 0.49336213 0.8325628 0.54246986 0.7124088 5.2075844 2.4355843 -2.2284517 1.537513 -0.69479346 -2.4711556 -2.288296 -3.855798 -1.1351343 -1.6106372 0.5656454 1.590466 -2.8889484 -2.0386102 0.42921728 1.0306588 0.90907127 2.3433735 0.040844522 4.2202544 -0.912951 0.38273096 -4.067723 1.122034 -1.0858278 0.5893196 2.3594604	(5R)-carbapenem-3-carboxylate is a monocarboxylic acid anion that is the conjugate base of (5R)-carbapenem-3-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 1-carbapenem-3-carboxylic acid.
14275216	2.2535155 3.3929436 0.96679157 -5.964021 0.82223624 -3.4854772 -2.4801095 4.6925077 -5.489964 3.9032423 4.91971 -6.918743 2.1712928 -2.0416315 -1.0370297 -4.0044875 0.49947464 5.180643 -8.042908 -0.38755614 -3.2473207 -2.690762 0.5467318 -11.29079 -2.1891394 6.409327 0.700877 8.168946 -5.214643 -5.217016 0.25434846 -4.1416817 -0.3521511 5.6201487 6.7118144 5.799969 -3.796579 11.755598 -1.5148644 6.622486 -1.3520381 -7.58861 -0.46871424 -1.8151753 -8.933331 1.0335313 -1.9309262 2.6194959 -0.98086804 5.001156 5.7560954 3.699013 5.6203575 5.79274 3.0407941 -6.2626977 0.5595235 -1.1536084 1.2258255 -3.3463094 -0.8904464 -9.411388 0.37642112 11.331178 4.765431 0.6200282 -0.40465438 -1.1856859 3.5854344 -3.3070533 1.0768301 -1.6500676 -4.0262465 4.28338 -1.5070621 0.46306312 -0.94213986 5.468652 2.0905266 0.9400765 -5.3130884 -1.396986 0.8850206 7.1586237 1.5746324 -0.49901205 1.3010464 2.0861843 9.918923 -5.9861574 2.1354926 5.8188434 6.146691 -1.2086548 0.33185828 -1.2519778 0.75651026 -0.23581626 4.2573786 5.725907 4.0145636 3.3125196 -4.83344 -0.8339242 -7.565973 5.4114175 0.8429837 1.1811982 3.7336528 7.415521 -3.9734213 4.9345675 -8.024812 -2.4731052 -0.23333544 -0.48201504 -1.7664301 4.362033 5.0595455 8.858519 10.213717 3.0284848 -3.561035 -0.36105737 3.8966482 -13.363351 5.898717 9.60182 -0.37975562 6.0138474 9.916985 -6.652185 -3.4767375 2.809107 6.0782323 -2.7764654 3.929452 2.3598444 12.208495 0.57480806 -5.6672025 1.3879478 0.78340936 4.4777565 8.956328 -13.864004 -5.08995 9.034415 -7.699531 0.9557917 1.4346285 -1.1095897 -7.2657385 2.8318102 -3.9686823 2.9186635 4.48021 8.8257265 13.1504135 -1.0586096 -9.876987 2.953917 -4.244098 -6.1170626 6.762821 0.62086475 4.5648465 8.852184 -4.1463304 6.2606034 3.3454816 7.086784 -0.7099538 1.6993344 -2.0062594 0.058404796 11.751142 4.0152984 -10.07608 -9.801139 1.3606877 1.039813 -4.2412305 1.2794452 7.039591 4.322947 -2.8505554 -0.073167875 4.3549485 7.7551513 2.211411 11.08849 -2.050887 -1.1645541 -0.13047521 2.3208926 2.363339 5.872507 5.2982106 1.5083767 -5.5508156 0.021300599 2.7537777 2.777153 0.9239269 -6.8317485 1.0355659 -0.5481825 0.95672214 0.16901517 -3.8709164 0.8127246 5.0844407 -9.088813 2.4803243 -2.7418969 -5.483817 -3.1065617 7.776213 -3.5176206 -3.4049506 6.6750207 -5.3758793 4.8655276 -15.868267 2.68375 -4.8275027 0.48963147 -5.6163044 6.0818505 0.85201114 1.3456482 -4.3019066 -4.026517 0.62942654 0.6998335 9.731763 -0.3744101 -4.4656916 -0.5698787 -1.7397128 -2.5453749 2.2964373 -1.4521598 1.8596985 2.7368085 1.9069548 -1.786312 -4.2696133 7.501273 6.3244348 -1.210534 -1.7901309 2.141156 1.7730145 -3.232116 6.819699 -5.9532785 -6.5836425 -4.713168 1.8018229 -5.44767 -1.8286757 -3.4977903 3.7533946 0.6200857 1.9975626 -6.1307054 6.7829165 -2.8653214 -5.069319 -3.2131038 1.6877699 2.8127217 -0.6590026 10.034306 -3.580083 -2.4702654 5.8178616 -4.5813565 -5.9126205 0.85051274 -2.0729363 -2.259869 7.083169 4.0711956 1.3902156 -1.5699799 6.250799 5.8874474 7.253001 1.5894657 4.9141674 -0.2695565 3.049822 -5.1960135 5.10917 -0.028856598 3.6747987 4.3998775	Cis-9-nonadecenoic acid is a monounsaturated fatty acid that is nonadecanoic acid that has been dehydrogenated to introduce a double bond with Z configuration between the carbons at positions 9 and 10. It has been isolated from the spores of reishi mushroom, Ganoderma lucidum, and found to inhibit tumour cell proliferation and induce apoptosis of HL-60 cells. It has a role as a fungal metabolite, an apoptosis inducer and an antineoplastic agent. It is a long-chain fatty acid, a monounsaturated fatty acid and a straight-chain fatty acid.
5289426	1.9343901 0.30945328 0.15272355 -0.67143637 -0.59895235 1.9747906 -1.0271441 0.13827947 -2.993997 1.707776 3.026803 -2.8861747 1.9646754 1.5844489 -0.15815336 -2.0990074 0.97618204 -0.18439819 -2.223886 0.5206498 -1.6762345 -0.9160204 -0.20978779 -1.7584888 -1.0507631 0.6943349 -0.8603776 2.1074202 -1.1099014 -3.7758975 0.5042179 -1.9603976 -2.1182876 2.863535 3.279135 0.50143343 -0.29432634 2.064196 1.1265545 0.61291116 -0.83534914 -1.4130024 0.3382146 -1.5805321 -1.5136801 -0.06934026 0.19714695 -0.2316232 1.3611617 1.5670446 1.7721472 0.08545963 0.84724003 2.070669 0.2963667 -0.5382434 1.1165551 -1.8776884 -1.4035263 -1.0384306 -0.19736423 -3.2639525 1.1866387 4.925655 1.8154676 0.13495097 0.16767938 -1.2983575 0.11718136 0.6949674 -1.3995662 -1.8369061 -2.6276157 0.092532635 0.26360485 -0.086550236 0.101157814 1.8614149 0.5627708 0.4108264 -0.26752254 0.94188225 0.17581604 3.6403236 -0.35924178 -0.34890804 1.1657012 -0.7117404 4.233423 -1.063668 0.7153576 1.4817395 0.55701554 -0.8167 0.6578762 1.9629241 1.3240316 0.8884142 2.0471494 0.17557731 0.5134809 -0.6790651 -1.1935107 0.9610261 -1.8221964 1.4190849 1.7411941 0.4706415 -0.84468997 2.6945534 -1.7351481 0.20113307 -2.8900228 -2.0121558 -0.37858784 1.1106832 0.06634724 1.367383 1.7770313 2.0148296 2.2221513 0.43397656 -0.43260777 0.83188415 1.4959595 -2.7535539 1.9469899 2.1780822 2.1003308 2.8834782 3.2424486 -0.89671326 -2.761084 1.9423772 1.0744345 0.460245 1.4608616 1.4461578 3.272982 1.50048 -1.7053896 1.0707314 -0.9836985 0.16055983 2.015789 -3.0666094 -1.3387196 1.9605358 -1.8058283 1.3607465 -1.5365665 -0.34788048 -3.6526344 0.8520997 -0.41323227 -0.7201808 0.66724944 2.422924 2.7868447 -1.0228311 -2.4139042 0.59064364 -2.1294882 -1.5699128 1.7501566 0.2919992 2.628633 2.6996176 -2.7575746 1.4855205 1.7176816 4.019728 -0.43183354 1.6179664 -0.9966465 -0.059447125 3.0497634 2.5753977 -1.5986087 -2.7064855 -0.04755561 1.4932129 -1.4051292 -0.1465617 1.511715 0.2120744 -2.2886984 1.4036493 0.47696733 0.8419616 0.39156908 3.1074607 -0.58597726 0.030102476 2.1277447 -0.9333825 0.8702302 0.59592754 1.222409 0.738635 0.6606343 -1.0662909 0.50043035 1.6996901 -0.8031302 -0.18009011 -0.21102953 -0.68251985 -0.01914531 1.0038512 -1.4551722 0.3383401 2.3721669 -1.969557 1.7847116 1.0467377 -1.4893796 -0.53899753 0.5113336 -0.23233755 -0.21466897 -0.24290211 -1.4215611 1.0663598 -4.0190706 0.7749099 -0.8075084 -0.73041004 -0.025245525 0.27034017 1.5819857 0.20391892 0.43712226 -2.2091174 1.2213421 0.7546965 1.867701 0.06018995 -0.26328194 -1.0512742 0.116004705 -0.18150598 1.8539157 0.9737488 -0.38342804 -0.33810386 2.290267 -0.61210936 -1.6591536 0.30973205 1.4060093 0.8938533 0.71765804 -0.1690389 1.3852876 -1.1062933 1.3813274 0.05221957 -1.1096495 -2.7624025 0.70595294 0.5698856 -3.400711 -1.7165563 1.5045521 0.08221929 1.0733318 -1.5666602 3.1287253 0.42886463 0.03460911 -2.2538767 0.46233937 0.9196733 0.8857322 -0.5064172 -0.41610986 1.3580836 2.6320262 -1.3799168 -1.4728278 -0.10954828 -0.76600397 2.0420477 2.9358337 1.1309503 0.37649387 -1.0861989 0.8132656 1.487972 2.3888679 1.6883667 2.4795747 -1.2577568 1.2711608 -2.5576012 0.43071494 0.87360203 -0.4625349 1.4901747	Tetraethylarsonium is an arsonium ion consisting of four ethyl groups attached to a central arsonium. It derives from a hydride of an arsonium.
5460701	-0.022568233 0.3092172 -0.11279275 -0.11025221 -1.4434698 -1.0832465 1.0141313 0.36700892 -0.62751937 1.6969904 2.9433808 -1.4710629 0.5624876 -0.2074861 1.2716188 -1.7389733 -0.1717158 -1.1799889 -2.2413728 1.3030845 -1.8044814 -1.751683 -1.5839156 0.21101207 -1.4198753 0.2568519 -0.6785317 -0.42324287 -0.5710583 -1.857822 -0.9847381 -0.36313808 0.509199 1.7792155 1.2179457 0.7318986 -0.8393016 0.029186081 1.5501913 1.3718276 -0.89460456 -0.39164308 -0.5500903 0.24555561 -0.12935549 1.6687315 1.8803749 -1.1751466 -2.7898736 -0.37240165 2.533864 -0.13798435 0.7733476 1.5894942 1.6561707 1.6340623 -0.27053204 0.44101122 -1.0221443 -0.31701937 1.6314597 -0.96316284 0.6915191 0.0804595 -0.9891338 1.2016577 1.0080423 0.7155122 -1.2689279 0.26176423 0.39533716 0.018525679 -2.184715 -0.22001518 -0.91296035 -1.1453769 -0.54065776 -1.4264575 0.8444084 0.48798102 -0.6285003 -1.2384053 -1.6139566 1.3408982 0.026292007 -0.9506228 0.3413807 0.537833 0.8808324 1.5052032 0.024203239 -0.522992 -0.84703195 0.7614722 -0.5971998 0.84000546 2.6165738 -0.7071225 -0.36004463 0.29602808 1.4827746 0.057627752 -1.0153525 0.067167826 0.17880043 -0.8537772 0.07839581 0.61847013 0.73955953 0.8985158 -2.3424122 0.75857055 0.016349055 -0.16766056 0.17961848 0.5722548 -0.43697947 -1.5358647 0.6352681 0.83240867 0.9656712 -0.6871628 -1.1027868 -0.8711855 0.44502994 -0.46118605 1.0303848 0.8650267 0.20901786 0.96921134 0.08831413 0.13418648 -0.80823964 0.27121773 0.08037682 -0.5797058 1.5563502 -1.282208 2.1895382 -0.051360384 -0.37182584 0.44004676 0.95746076 0.9263949 2.3305883 -0.8830714 -1.2661363 1.8474027 -0.071293175 -0.6422231 -0.08516987 -0.6624096 -1.0727177 -0.19437057 0.67808723 0.27771822 0.9659121 0.32592937 -0.2267177 0.3464713 0.062622055 0.54988664 -1.1147819 1.2550131 1.1194482 -1.2437909 2.3392076 1.0298779 -1.7302202 -0.7866209 0.83334744 0.9967797 0.48277524 -0.15846413 0.4129529 -0.37242684 2.8025403 1.574497 -0.19630736 -1.0252278 -0.5575779 0.35752484 -0.8926948 -0.40567544 -0.7553384 0.539845 -1.6328313 0.64016086 1.0058016 -0.2813939 1.596057 1.9402832 0.7365033 -0.37234637 -0.91108686 0.43709722 1.7353222 -0.3734419 0.6071768 -0.6426665 -1.1330012 -1.1660385 1.9004152 2.0307095 -0.5980785 -0.7393266 0.2141417 0.6573171 1.3920226 1.4386272 -0.80004513 1.448335 0.15448892 0.6700429 1.4135572 -0.20302288 -1.4746153 1.3597504 1.1302886 0.562176 0.49982575 -0.91872704 0.091780156 0.50471765 -0.90137017 -0.7695067 1.2778864 -0.81093913 -0.1854124 0.37375653 -0.04146685 1.910579 -0.34051374 0.47430608 0.6721736 -0.14749001 -1.5483562 -0.3075649 0.49827513 -0.72854 0.89889836 -0.73837453 -0.37473795 0.29199952 -0.412866 -0.49265823 1.248461 -0.13995877 -1.446303 0.58983624 -0.17552508 0.87281096 1.3493633 1.7707101 -0.07491754 0.35841262 0.29817346 -0.86208725 0.8309408 -0.35475856 -0.02226639 -0.22529754 -0.86819947 -0.023198182 0.13407025 -1.0197382 1.163626 1.5169327 2.2239857 0.1197364 0.540415 0.75464654 0.8162862 1.919775 1.2530853 -0.8755693 1.5587076 1.2500039 0.680674 0.040235896 -0.05787115 -1.0523314 -1.9848315 0.69619125 3.2078097 -1.0015562 -0.4312612 0.9824322 0.48127493 1.3801515 3.3183196 -0.6002035 0.4680213 -1.1270739 0.30959454 -0.820546 -0.7952609 1.1623247 2.2039886 -0.6751096	Methylarsonate(1-) is an organoarsonic acid anion. It is a conjugate base of a methylarsonic acid. It is a conjugate acid of a methylarsonate(2-).
5460100	0.18643582 1.2657142 0.07922426 -2.037204 -2.307798 -3.593553 -0.36657405 1.0632637 -0.7874314 1.0717598 1.8982596 -2.2087376 0.35952303 -1.3033139 -1.5081944 -1.9654589 -1.1620989 -0.8168721 -2.9463632 0.94598556 -2.32265 -3.1824927 -1.9055529 -2.1284134 -1.053264 0.4634316 1.0530561 1.2959044 -0.7250304 -2.6924052 -0.73701406 -2.2326143 0.4452409 1.5423598 1.5355942 1.0172354 -0.6152826 1.498195 0.4656673 3.6382606 -1.0916646 0.40679383 0.10435836 -0.41821447 -2.0377462 0.96473354 -0.1949019 0.48386157 -1.5897449 1.1274333 3.1127167 0.029751927 0.37772313 1.7837842 1.7879452 0.47887602 1.1692319 -0.78042006 -0.86103666 -0.907877 -0.13933003 -0.79241556 1.4497586 1.6115087 -2.61213 2.0408525 2.17429 0.47837102 0.19287331 0.43623245 1.5839561 2.2116637 -3.134829 -1.0006895 -1.9913814 -0.74090475 -1.8333627 -0.8349459 0.012993425 2.009145 -2.3405461 -2.1575296 -1.0298076 1.1903744 1.5772251 -1.7807252 -0.40229902 1.687233 0.30835852 1.1793267 -1.2707342 0.18375313 -1.076605 1.9441911 -1.5717213 1.4308214 1.4815693 -0.6303425 -1.5488329 -0.70976317 1.9421103 -0.3543791 -1.1645565 -1.5628078 -1.2624726 -1.2617053 -0.68861526 -0.7970502 -0.3777589 0.51927173 -0.49686867 -1.6543062 -2.072925 0.4813223 1.6894349 -0.5640631 1.6645769 0.70402616 1.3939452 1.4694475 0.8696096 -0.769202 -1.3102959 -0.51056314 -0.258234 -1.5742847 3.1244302 3.1812534 0.16744089 -0.07448934 2.8040051 0.5367985 -2.6802123 1.7956754 2.0690658 0.33402225 -0.10664727 0.0925643 4.75951 0.1758999 -0.15070753 -0.75171393 -0.3329813 2.3264666 3.381222 -3.5848136 -0.38585877 1.7345468 -0.49119622 0.24932507 -0.088823795 0.099687725 -2.7204943 -0.15370414 1.231937 0.30735353 2.6113591 0.8860881 1.4463527 -0.5968097 -2.9262228 0.7980727 -0.39960515 -2.6060724 0.10744815 -3.199329 2.8712907 1.6908299 -2.2694883 0.39092615 -0.36690658 2.1536932 0.75968266 0.8030128 0.08271555 -1.3047888 3.5198417 3.001294 -1.0745218 -3.6956942 2.1055107 -0.42420903 -2.7046776 0.5601659 0.94285595 0.08102971 -2.0615568 0.7050538 1.2110515 1.0821748 2.837196 2.7565253 1.5912316 -1.0823132 -1.5115075 0.5228564 1.6973377 0.975655 0.07585418 -1.0862472 -2.7531145 -0.5513263 0.957244 1.9302486 -0.3508011 -0.42666337 1.6604775 0.73109406 1.8240628 1.4739909 0.108131796 -0.5558278 -0.36917135 0.1971182 1.6377745 0.7644143 -1.9896643 -0.3704979 1.2991838 0.90893406 0.06843721 1.3998739 -2.2699378 1.2345964 -3.5722651 0.37483537 -0.5489911 0.48168975 -2.3141942 1.3546016 -0.037937745 2.324981 -2.366521 -1.1609789 1.3507525 0.4760081 1.4502772 -1.2867755 -0.41532806 -0.4013644 1.4393497 1.0483416 -0.20800522 -0.6110431 0.62251157 -1.7924346 -0.27789426 1.0817076 -1.4117104 0.13056155 2.023128 1.1045748 -0.6356454 1.4185431 -1.0347968 0.415892 1.267795 -1.5195452 1.1540805 -0.10966265 0.41077402 -1.9780451 0.18706563 -0.28957385 0.23934951 1.1049883 0.9479898 1.1578461 2.0334494 -1.3654655 -0.94851696 0.23790424 1.8765637 2.5450325 2.0142024 -0.78046 0.8964101 -0.3089967 -1.0224 -0.4554798 -2.0966983 -0.56442285 -1.0890527 -0.45015025 2.0081005 -1.2299508 0.6253668 0.68508947 0.992188 -0.27636188 4.7860847 -0.2670927 1.6128213 -2.1097388 -1.0052345 -2.786738 -0.54285884 0.38866463 2.0897765 0.74939317	L-2-amino-3-oxobutanoate is a 3-oxo monocarboxylic acid anion and a L-alpha-amino acid anion. It derives from a butyrate. It is a conjugate base of a L-2-amino-3-oxobutanoic acid and a L-2-amino-3-oxobutanoic acid zwitterion.
25246209	4.4000406 18.564198 4.7469244 -8.55695 6.156109 -28.07175 -1.4884366 15.121202 5.4677854 7.977137 10.762614 -19.579666 -6.3082647 5.9306135 0.48296005 -9.806366 1.7947803 2.2374358 -35.88835 12.868038 -19.502062 -21.66826 -11.648004 -21.907934 -13.615618 9.360426 2.2094553 18.666084 -10.075425 -16.46527 1.3773829 -9.449928 0.295958 16.76351 24.991396 9.846009 -6.1077375 27.096216 -4.0332685 8.613754 -13.855742 -3.9391131 -2.4077532 -5.723707 -20.977709 -0.096812114 -0.3436678 8.597308 -1.5400302 20.701307 22.845325 2.0092084 15.81723 10.335298 19.500237 -13.070207 -0.15303317 0.24214983 -7.955885 -7.905581 2.5578666 -20.211035 7.541039 21.634846 2.3468766 3.021397 4.965112 1.3671544 7.498163 -6.974768 1.8115078 4.126108 -19.067732 13.698954 -4.4292264 -2.2398245 -18.868116 18.31692 3.4596703 7.4691634 -17.299353 -12.926565 -1.5962491 10.754208 4.3928094 -5.4521537 17.64822 10.4597025 25.57224 -11.704637 0.8992651 6.603595 7.6442094 2.305049 -5.0743403 -1.2736984 12.5431385 -1.2646818 8.008641 5.89087 14.16339 9.246074 -21.92671 -4.1940804 -3.527923 6.073159 2.2603657 0.24041742 5.180045 22.818136 -17.469849 4.4642987 -11.122705 -2.5321846 18.237045 -5.4009113 -4.331517 6.430798 19.656929 18.359978 25.831593 4.7186365 -27.856974 -5.0823917 13.045298 -34.824463 29.703684 25.210958 -4.963942 19.988888 19.64189 -3.4871254 -20.788326 22.140945 32.155975 -1.0906779 13.641611 2.7174504 33.28891 13.426198 -10.9164915 -2.4272997 1.712583 13.626436 38.610397 -25.924795 -8.266525 32.64312 -22.172663 4.1381593 15.906771 3.7860725 -27.030848 3.6606617 -6.3786864 10.196881 26.832943 25.465601 34.52362 -7.252995 -26.386131 4.1519346 -23.244251 -12.856113 15.549709 -8.092563 36.919247 17.750252 -20.68607 7.001892 12.773703 22.834358 8.6936035 -3.6736853 -5.753503 -3.3990874 33.095097 17.28597 -11.901727 -16.721935 -4.58471 3.4523275 -16.416077 0.43238574 12.890929 0.6595724 -2.8246233 -3.9280589 10.954424 7.993213 13.68109 23.809912 -0.48858392 3.1105733 -4.794104 8.112644 5.8350277 5.778384 1.5832089 2.6883962 -13.140653 -9.093689 11.514611 19.195179 11.010506 -5.1142817 1.5721438 -1.9369028 6.7051864 13.318147 -0.36400518 -3.389507 0.47911566 -8.558348 -5.6490893 5.987257 -11.140712 0.03504926 17.305641 -10.386601 -8.322924 0.7534191 -9.502876 11.966894 -29.934399 -8.358255 -14.685556 0.9687918 -5.31248 8.7275505 0.8675065 9.459017 -4.6869445 -5.6927967 -0.5862528 -1.0201671 26.787685 -1.7185061 -15.451632 -4.969846 0.54127824 -7.749113 1.3515003 -8.46375 16.699322 3.9509828 4.9107614 -8.91095 -8.2232275 6.0235844 15.413172 5.6085234 -2.9836369 6.3978987 3.3272738 6.3078666 8.246533 -24.040178 -13.744868 -2.085498 -1.616076 -12.316955 0.11619103 -7.276424 10.311514 -4.277923 4.532426 -4.2752028 17.472952 -6.6712317 -2.222929 -2.6902866 5.4939466 0.7159041 20.144539 23.744678 -4.6310196 -16.497175 12.853605 0.51296777 -5.3361526 -8.853214 -7.62627 -0.6413051 20.741268 -5.339263 -1.3544294 -8.565602 16.276306 5.4899726 15.647485 -1.578857 25.735638 -7.5718412 7.817102 -24.978195 0.29550344 -1.2449658 10.784456 14.141376	UDP-2,3-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of UDP-2,3-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-2,3-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine.
102189648	1.4715172 2.757326 -3.4224856 -1.6724027 -2.6544545 -0.19495702 -0.7001992 2.6248794 0.9528939 -0.26199478 4.3737082 -4.460558 2.3123837 10.598983 2.812126 -1.3839102 7.1226296 -1.0479574 -7.6465325 1.588997 -0.7929518 -4.1900725 1.120882 -2.5265455 -0.9311447 -1.3153522 1.3018277 7.4706397 -2.911644 -1.5638431 -0.09877649 -0.5079122 3.033437 4.065721 3.0039794 6.233421 0.5819944 1.7029152 0.06329444 -0.14263341 0.9655038 -1.1303523 -0.25505963 -6.8010087 0.47919017 0.7249677 5.2325635 -2.663631 3.1008132 3.4773526 2.684047 -1.4607682 2.318125 4.341987 -0.007639006 1.6827283 -2.6939857 -3.1150153 -1.2162919 -0.3883105 0.06477291 -2.0063832 -0.9020216 1.9073324 -2.2722068 0.02596283 0.37828454 5.1130896 -0.5211001 -0.5304798 3.0709462 -0.8032424 -2.279565 -1.9935213 -1.4735686 -2.485503 -3.2410927 5.1387906 6.261482 5.445314 -0.45851928 -3.36658 0.5785229 1.7201456 -0.36474246 -1.3893031 -1.294547 -2.3685546 3.6888118 -2.6237202 -3.3615308 -0.97889274 1.4741677 -0.3472035 -0.33954298 2.9872959 1.7534285 2.1588473 -2.5030599 0.5806944 0.9902773 -7.5433464 -4.957443 -1.9269713 0.80240023 0.2731321 -0.086145796 -1.6841401 2.466934 -4.094915 -2.8495448 0.92508966 -2.1537583 -2.2887683 1.2800537 -2.470753 0.7797394 -0.73375213 0.7008968 4.3195047 2.7337096 1.1816888 -1.882234 -2.7790947 3.4049358 -4.9826612 4.539886 -1.134559 -2.6587405 1.2216681 2.0691786 0.5075358 -5.133889 -1.0481559 4.6518817 1.7033397 -0.6602326 -0.89415205 4.46172 6.199229 -2.0294292 -2.182236 -4.4894567 3.3041587 3.629751 -4.19827 -1.6861305 1.8346429 -3.250098 -0.64629424 2.9375656 -1.4687027 -10.602984 1.490871 -0.7367487 0.1531787 2.9843612 1.9479481 0.38888755 -4.243869 -3.1862385 2.7035098 -0.59108627 -2.5610158 3.6316488 -1.168465 3.3807304 5.0413737 -0.3473128 -2.5072405 -1.5632505 2.322775 3.0743623 -1.0783477 -1.1705533 -0.76435757 2.1807513 1.879372 -0.6591718 0.83848435 2.2929552 -1.4396147 -4.112547 -2.230753 0.7824371 -2.8842888 -4.327043 1.8052273 1.310196 1.4476113 3.7218418 2.3860245 0.5710643 -0.4493632 -2.0441082 -0.52499026 -0.3781304 -4.221972 0.43601298 -0.6746585 -0.48538494 -2.7568352 1.8421495 2.0646753 -1.9786289 0.8610013 0.12755403 -1.4358635 4.793305 1.4823006 -0.9662337 4.3366327 0.9489268 -0.57674295 0.7898506 -2.6182656 2.1201608 2.2535179 1.196025 -1.9464862 -0.77870464 -2.2784743 -3.7539062 1.0555874 -2.8912876 -1.1196662 4.6566095 -2.8522964 0.86978173 -3.702573 2.6588364 4.7126927 0.9483161 -1.7713536 0.1360607 -0.4824974 -1.2152357 -1.1628191 1.1875364 -1.0297947 -0.00035823812 -2.2557492 -1.3902634 -0.92018765 0.75184214 0.36855507 1.1481091 1.674212 -1.0084974 1.1420627 -0.46967784 2.021048 2.2103996 -0.77934325 -1.3052746 -2.0350618 3.005392 -2.622773 1.2182894 -2.8747234 0.48812616 -3.6573176 -2.2653868 1.0320637 -4.5588293 2.7529914 1.7682884 0.38915423 -0.32166684 2.868383 1.8319929 -0.27009237 2.3938637 4.160878 1.7247255 -3.071047 3.2772934 4.762024 1.5472873 -1.4014381 -7.0266986 -1.8546141 -4.7309146 3.3371224 3.259934 -3.4070246 0.790466 1.2242819 3.2907746 -0.22219571 0.77993214 0.97502977 3.9953613 -1.5268464 -0.42951322 -3.198802 0.9215447 0.83704925 -0.55411345 0.121381305	2,4-dihydroxy-3,5,6-trimethylbenzaldehyde is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which all three phenyl hydrogens have been replaced by methyl groups. It is a dihydroxybenzaldehyde and a polyketide.
44421596	0.35539708 9.520775 -2.912295 -6.7291737 3.8264732 -7.706397 -12.201912 4.202376 -8.029227 4.3493004 8.50017 -9.444134 3.0767846 8.6510515 3.718859 -3.3628852 -0.45649955 1.888347 -10.432209 4.5275807 -7.923788 -0.5744746 -1.2243935 -7.766676 -2.3257806 -0.13740087 -1.7171814 7.673861 -2.5419652 -6.876098 1.0483927 -0.99722713 1.4412451 4.8170357 2.275991 4.406123 3.039457 3.0991852 1.067271 -0.5757667 -3.905898 1.3763357 2.1182542 -2.415255 -4.7890453 -2.5659995 8.902443 -4.965743 -1.4891453 3.1623182 8.055439 1.725761 4.7044716 3.7886958 -2.6417131 -1.6830966 -1.1205868 -4.6608696 -7.38309 -2.2625968 -0.8786512 -3.4970238 2.4805064 5.904466 -1.6814454 2.282749 -0.978105 -0.83394563 -2.0828047 2.9909585 -2.3096397 3.1430168 -4.254537 -0.6337435 -3.934122 1.8628814 -5.3174777 6.861983 7.218137 7.358819 2.1509418 -2.1996493 3.5451846 3.792665 -3.0777364 -1.2649283 4.5056977 -1.2325414 11.5359745 -3.8319798 -3.5333314 -8.9781275 -1.52654 0.91254383 0.88214904 4.5874114 -0.6019273 0.7335595 -6.8745613 1.6873293 -2.1741717 -4.1857777 -6.0421047 -2.9467626 3.220335 0.2293026 0.10600023 -3.3608701 -0.44613326 5.919719 -5.3449802 -6.2904634 -8.127007 -5.74474 7.76263 -4.5404673 5.5394235 5.7478957 2.6187055 8.4406395 4.748109 -3.6993062 -8.615893 -0.17609854 11.666649 -7.424118 10.587798 8.558997 1.9509871 2.300963 7.408946 1.0353726 -10.596381 4.67047 8.70186 1.4865614 -2.7046256 -7.410869 3.8869655 3.9668367 -1.8506488 -0.693256 1.5684507 5.0817313 11.218615 -9.246455 -1.992257 5.3162055 -9.769825 2.2713563 9.293108 -5.2377806 -13.705771 2.6321428 -1.8461566 -3.8350725 3.7705355 2.3360705 2.8986955 -10.337926 0.84414196 -1.5021174 -9.426534 -4.541379 4.8124223 -5.4503565 13.935314 4.943304 -2.1486213 -2.9413958 -1.4308223 -2.469531 8.772789 -0.93500364 4.2203436 -4.635724 5.422653 -0.93928593 -6.9997454 -2.2762473 8.351067 0.0436042 -3.569511 -2.1207051 9.333039 0.6562389 -7.45532 3.7206948 -2.4701326 -0.460356 13.633003 -1.717253 -3.032881 -4.670159 -3.6291978 -4.883489 0.99163455 -1.3991072 -1.0797644 -2.4151978 5.9445148 -10.842261 2.9265966 3.3373938 1.0117123 3.5387197 1.2012415 -3.1021037 10.652608 4.3945856 -0.83503217 8.721373 5.8368974 8.0991535 5.4976397 6.404346 -2.3662815 4.5469728 -3.1174564 -3.4882724 4.352454 -14.738483 -9.035963 -4.763048 -11.247234 1.5074482 7.6589603 -5.494875 1.5927949 -2.5587118 -0.19938846 10.20576 1.9720651 -5.0734487 0.30574393 2.3964324 -1.4538808 1.5237653 2.508065 -0.27612036 1.0715898 -7.1216 -2.444597 -0.6981807 0.020858383 -0.52956545 4.524241 -0.5422968 -6.881819 3.0605311 2.6845381 8.049337 7.5586004 -1.4095361 -6.3614197 0.4098091 4.2178507 -4.0936546 0.04145655 -8.686553 -1.6641433 -1.1528151 -6.4364853 5.0966725 -5.3724966 -0.45297968 -3.8261108 2.5135636 3.1065378 6.139509 2.6287174 -1.7401404 1.5398712 6.3103657 14.14535 -7.7225556 4.84415 4.847832 0.76219267 -0.09330709 -5.6461744 -7.6343617 -3.3757586 10.55911 4.7295 -1.0937189 4.989038 -2.747188 2.512644 -3.418083 5.3335695 2.6385117 6.663757 -5.5781274 1.3307157 -7.049275 -0.12510519 4.0569477 -1.2017815 2.0384543	(R)-talarozole is an N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine that is the (R)-enantiomer of talarozole. The racemate is used for the treatment of keratinization disorders, psoriasis and acne. It is an enantiomer of a (S)-talarozole.
52931191	6.7795396 10.4208555 4.4448767 -14.32348 8.305401 -11.274111 -5.2202516 11.806662 -11.385706 7.350305 15.293056 -16.449787 3.0076509 -1.393085 -1.497968 -9.76149 -4.465375 10.526441 -23.21768 0.3904387 -12.210804 -11.433819 -1.8193913 -24.055964 -9.190271 17.236736 0.95622927 18.619688 -12.289808 -13.513319 1.8753102 -11.031477 -2.7390249 11.812636 16.00457 13.744106 -9.193565 30.246017 -5.0120816 13.763259 -5.7225113 -18.198046 -3.38993 -5.0115514 -21.941544 1.5225661 -1.4431745 4.131134 -1.2362705 9.591119 16.88381 5.597757 14.370449 8.743465 12.918171 -16.070095 3.278417 -1.7954679 -0.95788145 -9.582677 -2.0132551 -22.323528 5.742063 24.553068 11.558255 2.5183766 0.06666806 -4.287848 7.4765954 -6.9140167 -0.85159385 -2.2605095 -10.975774 12.374661 -3.0663362 3.9541647 -6.954666 10.883883 2.833804 5.4556317 -13.721412 -3.238985 0.9006725 13.899492 2.7761374 -1.6027589 9.211567 6.826717 25.633244 -10.254558 2.565783 12.3507395 13.035542 -4.216758 -1.3237269 0.857412 6.0289617 0.10092749 11.335976 16.457357 12.298278 10.807275 -8.655982 -1.1123059 -19.159039 8.702892 2.857107 0.4056347 9.729387 21.40354 -13.836066 8.50654 -19.203415 -3.7454906 7.098689 2.7765262 -5.1555905 8.051898 12.367439 19.063097 26.06047 6.5472617 -16.291603 1.024539 9.649522 -36.24145 19.01727 25.53507 2.0420074 15.797679 23.135267 -14.355496 -9.349683 9.039837 14.467884 -4.238802 10.920345 4.337734 28.932787 -0.58915544 -12.581446 3.3622756 2.495123 10.626951 25.223215 -30.688282 -7.628137 24.99066 -18.660467 1.7980517 8.353033 -0.46231592 -17.938559 5.733965 -11.898054 8.823126 9.892029 23.059742 31.34125 -2.2858756 -18.817772 8.241429 -14.008225 -15.846307 18.659407 1.0244118 11.418954 19.999958 -9.847019 15.326524 11.087055 22.685621 -1.7476673 1.9090505 -5.3957233 -1.9733608 33.158936 11.111737 -23.2041 -27.6334 2.241352 4.924899 -11.197865 -1.74316 15.721814 9.74317 -6.330602 1.5161731 9.803383 17.788244 8.70871 28.108152 -5.739693 -3.7403119 -0.7819195 2.599716 1.3261063 13.640316 9.36795 2.948473 -14.203024 -3.3049004 7.0094223 6.1723785 6.822608 -12.559015 1.1400809 -0.7060265 3.207028 2.3159049 -8.7381315 -2.8227332 8.983291 -17.414259 -2.357677 0.67330146 -12.414167 -0.2601189 19.558607 -7.203177 -7.1596117 12.106734 -10.186679 7.3558393 -35.020664 1.1351181 -12.044055 -0.95179266 -10.716716 15.22062 1.7605162 5.8327165 -11.145801 -10.34813 4.206432 -0.48528516 22.471535 -0.3093677 -10.942728 1.0853152 -1.3854487 -5.5585523 8.244603 -8.042999 9.719515 7.6553545 3.2466571 -4.9603014 -6.721069 15.776849 10.190922 1.8887235 0.9685089 4.9528456 2.752623 -6.0195584 11.907724 -14.409309 -14.232078 -10.233168 6.287796 -11.392885 -2.4553792 -11.055848 15.780159 -0.37058812 3.390654 -12.839314 16.302534 -7.3225193 -11.168425 -6.375963 5.0224576 3.1842232 4.8247437 23.31736 -7.264351 -9.670698 14.663843 -8.738648 -7.317897 -3.3187618 -8.261516 -2.2886198 18.757267 7.740629 4.702395 -1.8833642 12.409212 9.972434 18.707449 6.5758457 12.513179 -3.6733215 9.566965 -14.824126 5.129871 4.384999 9.463712 10.752113	N-(docosanoyl)heptadecasphingosine-1-phosphocholine is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of heptadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a C17 sphingosine and a docosanoic acid.
5333	-1.3375676 2.3999898 -2.90175 -0.5501482 2.7580023 -5.5938463 -4.672705 2.1624153 -1.885069 2.0383744 3.255149 -4.6968794 -0.22405759 2.7771988 2.0859976 -2.527988 -0.115367725 -0.4864658 -6.63138 2.2920814 -3.5184934 -1.2295896 0.14934464 -2.5940413 0.94243336 -0.6459836 -1.1679416 2.3790436 -3.1232958 -2.4451582 -1.4346936 -0.24167368 1.5160346 4.024872 -0.4408781 2.658382 -0.63742703 1.9546816 0.5826026 -1.0357494 -0.9415388 1.5520234 1.5036118 0.07445438 -3.3717418 -1.0105526 4.5106516 -2.407156 -2.0610988 2.5036178 2.2175393 1.4944347 2.1993139 1.4968029 -2.4641433 1.236716 -3.0688381 -2.4813373 -3.044363 -2.222829 1.0237997 0.41885626 0.23522872 -1.0784433 -3.3230028 1.3261358 0.53765666 2.073754 -1.4190712 2.7412977 1.7993376 0.019375298 -1.0982105 -0.054278284 -1.5333992 -1.7589977 -3.0626352 3.7645054 5.4152884 5.5887017 2.006466 -2.9194446 -0.58629715 1.1085854 -0.91421664 -0.8327254 -1.256521 1.0221466 3.831904 -0.95083976 -1.2122109 -3.771585 -1.886421 1.3331451 -0.3284412 0.7312752 2.8877745 -2.3823774 -4.109224 1.4065845 -2.7258458 -0.6449362 -3.5344677 0.854633 2.5970302 0.053117856 0.4882561 -2.778224 1.7208633 0.8555122 -5.4660535 -1.0664514 -1.093378 -2.1808844 4.211116 -0.11615375 3.7167063 0.7427831 -0.8112548 4.9416704 1.5040531 -1.9009448 -4.2089562 -2.6641831 3.8086996 -1.2771001 4.0279155 1.3824736 0.14293848 1.7809119 3.3044524 -0.1513061 -1.7754762 2.087128 2.533273 0.4283038 0.4443002 -2.4772396 0.5865889 2.1874046 -0.68163526 -0.9422175 0.42633623 0.49365383 6.449546 -0.8571168 -2.4923933 3.304056 -3.1905367 -0.1352289 6.115612 -3.8718905 -2.3813038 -1.0571523 -2.0805922 0.8743695 2.47353 -0.42726478 0.21616589 -2.689221 0.70842206 -1.7400134 -3.4264693 0.592611 3.630766 -2.589075 5.8250914 2.0320752 -2.1140711 -2.6994996 1.1378396 -1.0850941 4.279083 -0.73612756 2.20133 -0.49353078 3.7401323 0.3307744 -1.7390329 -0.24386379 2.8706713 1.3039396 -2.2945209 -2.3623378 2.6483693 2.2458887 -2.6721473 0.78805786 1.2107816 0.042193845 5.4204783 -0.19827972 0.95083195 0.14113723 -3.2684836 -1.4752256 1.9691124 -0.28571832 -0.62337494 -1.8294717 -1.2236742 -7.81527 2.0781548 2.3745542 1.6129928 1.8317624 0.65318197 -1.0999398 4.7748685 3.0750957 -2.3750772 4.799782 0.5873957 2.9189143 2.6912353 1.6539459 -0.49266988 2.0877838 -2.210013 -2.2357624 0.13631919 -6.6567354 -4.7527094 -0.58993596 -3.0769823 -1.6949515 2.951099 -1.7352844 1.9467541 -1.1326877 1.1594856 7.3471284 0.18621416 -0.03268811 -1.5569735 1.6709939 0.35956755 0.2811796 0.62045944 -0.79518974 0.68672836 -2.6409829 -1.4224311 1.1720245 -2.5893025 -1.8466929 4.141034 -1.4274288 -1.5128112 0.84238625 0.15253189 3.359785 2.4985666 0.6085887 -3.486357 0.9657093 1.0965472 -2.4374585 0.6848351 -3.6974294 0.38678774 -1.8501446 -1.4174826 3.13453 -1.5588639 -2.507784 -0.6360881 2.9070816 -0.2084755 3.8706615 1.0498564 -0.1684466 0.64790225 4.0906587 5.8852415 -3.2789924 2.3479943 1.7474328 1.5737393 -0.48462164 -3.3243961 -4.7887473 -1.2626193 4.5194964 3.2656164 -3.7148278 3.911162 0.22510509 2.4538445 -0.88672215 3.3763523 -1.5993644 3.524444 -1.4505212 0.5133756 -2.2440317 0.67428285 1.3417598 0.96747696 1.4275364	Sulfanilamide is a sulfonamide in which the sulfamoyl functional group is attached to aniline at the 4-position. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antibacterial agent and a drug allergen. It is a substituted aniline, a sulfonamide antibiotic and a sulfonamide.
122198203	-1.6783054 2.2545276 -0.5570187 -1.225421 -0.035440117 -7.0426316 -5.7514544 0.2524821 -2.0339744 2.570326 9.009462 -5.916255 1.5632083 7.5665746 4.943613 -3.117547 0.6431985 0.21571317 -8.825809 5.56832 -3.5288286 -1.6202526 0.8508638 -5.132689 -1.8852335 -1.9042606 0.60638237 7.042961 -4.1463146 -0.99453676 -0.5189139 -1.956235 0.8698581 3.4615643 2.2177577 3.1655705 0.60930544 2.4404702 0.2881003 -1.9694864 0.58190507 1.512594 -0.0065795183 -1.6986456 0.5465242 -3.400746 5.268526 -4.6756296 -0.4857256 2.3878684 5.2678604 0.003681779 3.0100555 3.091102 -1.7461798 1.0015994 -4.6689057 -1.354496 -2.2050915 -1.7124833 -1.1775455 -0.058893386 -3.325745 1.9590458 -1.1534026 0.03411372 1.1724769 0.0071695894 2.058961 -0.32998186 2.4970434 -0.78807116 -0.77204627 0.5937021 -2.5442622 -2.6620882 -7.5918775 8.084264 6.083879 6.476492 1.0830741 -2.783735 -0.56650376 0.8991605 0.0042334776 -1.7233624 -4.450601 -1.4727325 7.3790665 -1.6922551 -1.3821489 -2.608176 0.21320102 0.82169306 0.40101406 0.5152537 4.472134 -1.4650775 -2.6907248 1.3417987 -1.0314505 -3.115965 -4.6549397 -0.44646305 0.7529495 2.4178202 -0.2139481 -6.412956 2.5137534 0.92390585 -4.900729 -1.3003688 -3.1076703 -2.9929516 3.9625363 -0.0054687895 0.8549931 1.8258322 0.06731917 5.095603 4.5681167 -1.260098 -1.7829484 -2.8701658 5.461744 -6.705286 5.5366783 2.0576081 -1.7314072 1.6141744 2.3012433 -1.4920466 -4.099533 1.3950394 3.4513211 1.8963251 2.1846752 -3.3205407 1.7630459 4.8057046 -2.8121994 0.762734 -1.4273123 0.5767603 7.675113 -4.9984307 -1.9749634 2.281371 -1.5609267 0.123837754 3.8742735 -2.970868 -5.2566714 0.33838117 0.29034498 1.9575901 1.0735036 -0.35793823 2.4319196 -3.4031503 -2.9535615 1.3598224 -1.7706494 0.54178023 6.179546 -2.035863 4.287873 3.807238 -3.26302 -1.6132026 2.5958214 3.1837623 3.4502392 -0.37209702 0.63386834 -0.04811889 4.985366 3.0472634 -1.9140292 -0.33653125 2.477897 2.8806343 -4.924145 -2.5448196 2.1194804 -0.24885014 -4.3468704 1.1751614 0.53212214 1.4124457 3.1168835 1.6951845 2.6422532 0.44625542 -1.6525296 -0.5407212 4.806116 -1.5459034 0.6965676 0.05874604 0.54948187 -4.9156623 3.3007276 3.253826 1.3253025 1.0599972 -1.1673691 -1.6660086 4.051381 3.0295405 -3.1901138 2.4724195 0.70847315 -0.7735665 3.2928376 0.007668346 0.30200264 -0.3339924 -1.3313193 -1.4144245 0.7190968 -2.9399388 -5.34725 0.4608673 -3.3842258 -1.5501399 3.4671056 -0.017873257 0.89761925 -0.49742338 1.6117953 8.040607 1.7666004 -1.479648 -0.5603389 -0.8959642 -0.95119447 -0.34503046 -2.67402 -1.9364794 -0.091110334 -2.6838331 -0.033643782 -1.4363288 -0.34920484 0.90712285 2.7744913 -1.0766377 -2.9196055 1.2796903 -0.994199 4.18657 3.4151855 -0.48731485 -3.612642 -1.3403946 1.3051738 -3.2534556 0.3671249 -3.3326416 0.26634675 -3.5388503 -2.5814202 1.1090187 -3.5168564 -0.7600779 -0.6455285 2.1700804 0.26210755 4.059142 1.1005008 -4.086962 0.8232823 6.4458222 5.3566623 -1.6650829 3.599928 3.3942022 3.533903 -2.0248666 -7.3160005 -2.5272737 -5.6558437 5.8468122 5.812587 -2.677597 4.683353 -0.48097336 4.880417 1.9208863 3.1973796 0.8220944 4.558208 -1.7690433 1.8244697 -1.5965222 -1.03346 0.021297231 2.4806988 3.8055737	Isoeugenol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of isoeugenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an isoeugenol sulfate.
56598205	2.457932 8.472677 -1.7284027 -1.5098403 -3.9951952 -7.9988394 -13.371892 -2.3057785 0.33660066 5.818677 8.543258 -9.0692835 0.05773264 16.77022 4.4226522 3.113479 9.451631 2.9308271 -7.28824 8.7801695 -2.0769815 -0.341928 -6.4879546 -7.219767 -5.553233 0.17310363 -0.018045276 15.63859 -3.5080843 -3.311733 2.5149565 -3.0587134 1.3315898 6.6244717 5.263436 0.95000404 0.33819976 3.5795438 -3.43113 -3.305771 -3.0568168 2.4515378 7.7041526 -1.8935732 2.23675 -7.0383534 5.620595 -6.068986 0.8530463 -0.007993046 7.440505 -7.668679 4.4912014 0.2807275 -2.168188 1.557636 -3.7808053 0.7937354 -4.091114 -3.3336139 0.7074682 -3.5138 -8.040743 11.319095 0.23697531 -6.147413 -0.98950076 1.8275863 -0.10054627 1.0007629 -0.5167122 1.1155119 0.3056054 -0.12769209 1.9528222 -4.8118067 -6.0987525 14.222813 10.299703 8.248487 0.77398485 -4.7205634 1.5583649 6.869912 1.4118729 -5.194226 1.2309623 -4.755413 16.103813 -7.9011774 -0.5747211 -2.1627917 0.5359257 -0.12653522 -2.7752075 5.7451124 -1.8586516 0.1390795 -5.109696 -0.96199465 0.06777544 -8.901242 -9.793605 -0.17551538 4.916576 5.1317663 -0.7714258 -9.132432 -2.2363615 7.8759356 -2.3347447 -1.0864296 -1.6761441 -3.0009696 11.31819 -4.5372453 -2.1503522 0.9260178 5.370411 5.586478 3.8458176 0.31641918 -4.786008 1.2943324 9.712624 -12.672867 10.952731 5.890842 -2.993766 7.101455 2.4102926 -0.70992315 -12.404902 3.5286448 12.576847 4.9208884 4.6418495 2.1820498 5.283136 8.770443 -5.477508 0.32764193 2.4692416 1.9964716 7.758473 -4.9126596 -6.0518484 7.3836637 -4.3025274 3.7464201 4.2904625 -2.3292484 -11.768987 0.32432276 0.3589375 1.2730385 5.120966 4.1150575 5.7378855 -4.6776347 -8.49433 0.08552683 -9.36745 -2.787377 -0.80743194 -4.8613596 12.923414 5.5492144 -6.4842987 -3.6751316 -0.08169843 0.5095917 6.8221393 -1.5642849 2.1239083 -0.6709733 1.5233324 8.176724 -4.1639605 7.5088596 1.1676717 2.630737 -7.1462603 -5.2732162 5.569089 -5.607126 -4.732127 4.44086 -0.5485665 2.9520843 7.239823 -0.008728445 3.5167449 -2.5110593 -2.8072803 4.2730985 4.377392 -4.9265757 2.721979 3.9941626 8.68538 -3.9923668 3.6314566 4.0708876 6.291505 3.586638 2.0240567 -6.2195716 3.373686 5.814554 1.8215586 2.74899 -0.6952165 -1.4927167 3.0586286 0.97301996 1.4209206 -0.18058077 -2.084089 -1.9994031 9.294173 -11.05991 -3.3647783 -2.7485876 -6.448164 -7.2993064 3.3017247 -4.3599534 1.1919376 -1.773985 5.293801 5.52635 5.6846066 -2.8877397 1.6016624 2.6777425 -0.98603946 2.1203065 -2.0961318 -3.8998268 -2.6193132 -9.372316 -6.706576 0.41132307 -3.5648332 -1.8158987 2.4088774 3.5538218 -3.0556798 -1.083346 5.295566 8.008347 5.214276 -1.7779727 -1.6484318 1.2411609 3.2494528 -6.493559 -1.1946918 -5.396247 -3.2725558 -4.6178093 -7.1603584 1.5578504 -8.719511 -2.7074556 -1.1415203 0.025475156 1.8237982 2.9442232 0.5482497 -3.7172694 -2.1378481 10.282709 10.657708 -3.1787019 1.8051387 2.3822246 -3.8792245 -5.990877 -13.300907 -3.3989787 -8.87885 3.8593628 4.589413 -6.5503397 -2.6571925 0.3338914 5.926297 0.3978246 -0.6060635 0.75083196 14.25829 -1.7523363 4.142269 -7.607392 2.225389 -3.041844 2.112145 7.290825	Isobrucine is a monoterpenoid indole alkaloid with formula C23H26N2O4, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, a tertiary amino compound and an aromatic ether.
5234	0.020392388 -0.025385052 0.2626718 -0.065765515 -0.15075758 0.35873336 -0.030287668 -0.26160857 -0.3441441 0.13169931 0.9227504 -0.30394635 -0.38144553 0.56188655 0.49515444 -0.4101048 -0.18231396 0.19622207 -0.7651438 0.1869552 -0.23998116 0.062120996 0.13514043 0.51755494 0.16024111 0.1278035 -0.6417928 -0.261516 0.27030164 -0.49981403 0.13837416 -0.57663447 0.1790206 -0.045945693 0.4023303 -0.4016738 0.05555155 0.22126198 0.14036833 0.3253508 -0.415079 -0.31862223 -0.69104105 -0.06394128 0.27918 0.6095078 0.39615604 -0.23076068 -0.24976912 -0.16022295 0.51854205 -0.098715484 0.22269401 0.006606728 0.33888933 0.30031896 -0.36591622 0.07953279 -0.37829125 0.12429531 0.40784192 -0.03517908 0.13427201 -0.3849762 0.06462636 0.26910546 -0.048830837 0.11050996 -0.39728242 0.017834514 -0.0047683567 -0.17541568 -0.6473783 -0.028869454 -0.09161279 -0.04212088 -0.04928181 -0.0233946 0.3104269 -0.048231266 0.03359003 -0.35627678 -0.6492006 0.1724685 -0.23903747 -0.5048733 -0.10491687 0.37234363 0.19150484 0.5483079 0.24469687 -0.83773696 -0.37384707 -0.1318546 -0.10611498 0.5581573 0.50102806 0.17594087 0.2467135 -0.29628408 0.46149427 -0.4051786 -0.19636494 -0.008357331 -0.22438107 -0.36817133 -0.029074326 0.36282736 0.47196856 -0.013964698 -0.59703636 0.37710017 0.39855707 0.04311572 0.3862015 0.4431193 -0.08329849 -0.7967397 -0.41814548 -0.020125857 0.6517042 -0.60705006 -0.12316901 0.047213316 -0.15864022 -0.21083139 0.32005695 0.3019696 -0.004639536 0.10102095 -0.43725395 0.00739168 0.05629478 -0.38413224 -0.07561338 -0.13004161 0.5761603 -0.41685933 -0.15562916 -0.430919 -0.42231956 -0.017375782 0.3641507 -0.19000745 0.4404924 0.529105 -0.06571971 0.10781564 0.31067842 -0.2663875 0.10110239 -0.200705 -0.8993409 -0.2691661 -0.44016328 0.12228523 0.413234 -0.32212418 -0.26732466 0.21460664 0.5719566 0.10210855 -0.15260819 -0.046055928 0.41277134 -0.17510393 0.4590085 0.22671014 0.05252434 0.2998863 0.515221 0.07573807 -0.16046287 0.14065325 0.36695907 0.4315716 0.27240524 -0.04590691 0.08215499 -0.25950304 -0.1740198 -0.11725533 -0.15633354 -0.40129796 -0.31559485 -0.1879708 -0.6153039 0.3763834 0.5105942 -0.13709228 0.34121203 0.7576493 -0.09403503 0.19906059 -0.48526055 -0.09063335 0.48477313 -0.06971781 -0.09629395 0.116765514 0.048816517 -0.32059696 0.3171047 0.5645996 -0.14305162 -0.24073383 0.056484535 0.2178206 0.44451392 0.53846216 -0.5954169 0.3869918 0.087250695 0.2795546 0.36353025 -0.08047366 -0.046078492 0.53045815 0.06774376 0.23256353 0.24096918 -0.9027518 0.12984668 -0.09542252 -0.1476165 -0.44510907 0.18580346 -0.5308534 0.43191153 -0.0032369196 0.5356497 0.4053438 -0.008060336 0.7476169 0.028486304 -0.23497817 -0.07231032 0.27272788 -0.16278368 -0.059035074 0.64307714 -0.7719964 -0.7167001 0.013707842 0.12879741 0.13363656 0.14847507 0.29544237 -0.46765274 0.056896977 -0.16147804 0.7321343 0.5134828 0.8078799 0.12306341 0.1167422 -0.17450507 -0.18774639 0.36837086 0.008726954 0.30294153 0.2747863 0.5133138 0.18636288 0.050445013 -0.095872216 -0.46643162 0.06270576 0.305619 0.43606347 0.64000124 -0.19096674 0.47162867 0.95751446 0.4076113 -0.1016936 0.64900666 0.22761 -0.2151787 0.010143034 0.2722767 -0.62800455 -0.58759665 0.107940786 0.8220769 -0.009832405 0.07676035 -0.303768 -0.2219702 0.29341206 0.7191631 -0.32633758 0.56523526 -0.8861003 -0.053642638 -0.3235257 -0.6869592 0.11345622 0.8824216 -0.6872858	Sodium chloride is an inorganic chloride salt having sodium(1+) as the counterion. It has a role as an emetic and a flame retardant. It is an inorganic chloride and an inorganic sodium salt.
25164057	-3.0859091 5.732578 -6.4386916 -4.473243 -2.5879977 -9.403147 -4.180694 3.016631 2.2192323 0.5914001 9.217009 -11.713487 2.0954998 16.778807 8.472904 -0.5353984 8.521527 3.7009676 -16.813251 4.7042727 -1.7715256 -11.454811 1.2421757 -5.3107743 3.3525057 -2.6691427 -0.30929714 11.57547 -3.6811152 -4.4783525 -2.3653204 -1.2753515 4.3548946 6.3296986 1.275153 6.662408 -0.6283548 1.7828219 1.8438154 -3.1957717 0.018119723 -0.36345586 -0.21423914 -11.684502 2.0297098 -2.376988 9.658701 -4.9662023 2.2302318 8.821154 8.558341 0.62081504 3.0069404 7.1428847 -3.6839175 4.4947276 -8.985631 -6.418292 -1.9440535 -2.6438577 -4.8373275 -1.949451 -4.524308 0.21000803 -3.2935967 -1.708837 3.8276944 8.246139 -5.949177 10.235228 7.3083997 -1.292423 -1.1436206 -0.4346068 -2.7289057 -9.119739 -8.941812 14.688383 13.552772 14.259177 0.25123283 -6.338648 0.00670889 1.8264611 0.26329356 -1.2218785 0.5086435 -5.745002 13.451877 -6.7132955 -1.6537107 -5.980893 -1.7226017 0.22713678 -0.021673769 5.380483 3.71824 1.777152 -7.3972697 0.79425514 0.030785128 -11.817132 -14.1859255 -2.9614615 10.333441 -0.8565385 -1.3561407 -3.6227422 0.55395246 -3.331702 -7.099349 -5.021468 -2.403826 -1.106232 9.85209 -2.889315 0.8157595 -5.8262053 4.235701 9.915622 6.7547235 -1.0342517 -9.922711 -3.9042203 10.266048 -7.1179457 7.9134765 5.6740804 -5.244349 4.0669756 5.102138 1.2985086 -10.748185 -4.942022 16.921362 8.680866 0.14881058 -2.3894794 6.458791 14.0771675 -6.471616 -2.7409542 -6.241555 5.770937 11.014129 -6.4900494 -5.6323833 -0.6483053 -9.031721 0.7859349 12.289723 -4.471348 -23.826025 4.7494187 -4.0826683 2.4782882 10.884638 1.8320786 -6.0972342 -9.396615 -0.947117 4.2631874 -2.9485435 -3.2876463 9.47393 -6.9366918 14.892613 4.2442346 -2.5694032 -9.336795 -2.8506856 1.5485141 8.212799 -5.089252 -0.05071117 -2.314547 4.8705153 0.12714857 -2.698197 8.726721 4.3659925 -3.5096717 -12.973439 -7.2597356 2.3015532 -5.251363 -9.62495 9.412341 -0.69204813 1.2614005 3.94607 3.5501812 3.2250834 0.15680425 -11.570214 -1.219634 7.6666813 -4.931887 -2.3704147 -2.3963993 1.2405219 -14.589061 2.89018 4.33773 -1.344919 2.158524 -0.87922597 -6.14867 7.3329744 1.4804127 1.1715515 13.995143 1.0878685 0.78892565 4.643993 -1.2041996 -1.3662285 5.896577 -0.55983067 -3.6188376 2.184101 -10.518715 -2.7748873 0.33471346 -8.0625305 -4.782679 9.192746 -5.8762407 2.9365935 -10.726122 7.266578 11.369852 6.119779 -5.1340947 -4.0426645 -0.05252126 -2.8917677 -0.62836134 3.1328926 -7.2949786 -2.52328 -9.64071 -10.12721 0.34256834 2.2320006 -6.056832 4.65286 -1.114073 -0.9608987 -0.96077466 5.1817026 8.614165 1.6361222 1.8198229 -2.8952618 -2.100207 4.5119553 -7.1379614 3.5738578 -6.322617 0.7355659 -11.789241 -9.057781 5.2305717 -7.892942 1.4141469 5.3025284 2.301856 0.84676933 4.971467 5.1580076 -1.675904 -1.1010962 16.927227 10.705773 -0.55483735 6.6028614 6.237847 3.7941625 -4.678567 -14.982161 -9.771406 -6.6317563 7.740507 10.804397 -9.508539 2.0921934 1.2518948 11.352518 2.9890664 -1.8995625 1.7331378 9.753658 -0.5876686 2.5361118 -7.6433163 8.926228 -3.5871222 3.6700761 8.409761	3,8'-biflaviolin is a ring assembly compound consisting of two flaviolin units joined by a 3,8'-linkage. It derives from a flaviolin. It is a conjugate acid of a 3,8'-biflaviolin 2,2'-diolate.
18611297	-0.11720663 2.8256376 -1.60662 -2.2348814 1.0184245 -4.637343 -1.0691421 2.8862038 -1.6852434 0.76791275 0.7045573 -5.0556374 -1.3402056 -0.7796326 -2.2493181 -0.8189485 -1.2920077 -0.5721611 -5.9605308 2.2006907 -3.6451557 -3.7113855 -1.9008203 -3.8415453 -1.2577231 1.4878039 0.3629216 1.2286094 -1.7729734 -3.1339474 0.6878968 -1.5240184 0.38170218 2.931203 2.121812 2.0297992 -1.52662 2.7559779 -0.54084575 3.220557 -1.4850503 -0.7359714 -1.4584575 -0.20626143 -4.740428 0.8390133 -1.516177 2.1809957 -1.1372219 3.4123075 1.1459103 1.1792753 0.14453794 1.3489319 1.271133 -0.39221478 2.1948528 0.56749076 -0.25835955 -3.1429143 -1.0030861 -3.2983773 4.876426 4.2360506 -1.635094 1.6347001 2.2924502 1.2108586 -0.737302 1.5399861 1.215776 2.7942226 -3.2832632 0.6646763 -2.2562342 -0.0011951476 -1.2214761 1.7791718 1.3201374 3.720007 -4.0967965 -1.061568 0.033284202 2.8388176 1.9786623 -2.7068365 0.99599946 2.5665545 4.395479 0.04447855 -1.0648942 0.3853334 -1.1201435 1.082819 -0.8993654 1.3063152 -0.46198833 -0.9379132 -1.0553592 1.8746134 2.3850265 1.7737936 -1.8642243 -2.2248683 -0.13959551 -1.0210061 -0.9016788 1.7247337 -0.62034047 1.4440128 -1.8404138 -1.6657196 -3.277062 -0.12424556 1.1157998 -1.4979844 0.7592812 2.161201 1.9174473 2.9146159 1.1606997 1.2039095 -4.457666 -0.018749863 -0.30914313 -2.1074772 3.8518395 4.5246897 -1.6943038 -0.06584096 4.8419056 0.048619375 -1.8808562 2.6420023 3.583464 -1.2908285 -1.3331902 0.76212513 6.3686986 -0.5640937 -1.4763975 -0.28831527 0.3626865 2.908534 4.9308968 -5.1893816 -2.4278953 4.026024 -3.4662943 1.3438609 1.718437 -0.17758653 -3.1809812 1.8941114 -0.6444916 1.8326677 4.986414 3.518356 3.101997 -0.64215726 -3.084695 0.2027258 -1.677577 -3.0152404 1.2626647 -2.5192134 5.924588 1.4160261 -0.95016104 0.4582601 -0.4029858 2.8960607 1.5053695 -0.8009972 -0.61059403 -0.98437583 6.719838 3.2591457 -4.7684298 -6.442313 2.0077708 -1.3116293 -3.8188353 -0.5121314 4.217591 2.7569256 -1.0294431 -0.64954334 3.0631886 2.5032604 3.5585315 4.1480913 0.41073817 -2.0997562 -1.312782 1.7050424 0.5280949 1.9054765 0.94598013 -1.1942008 -2.6521382 -1.240756 1.1591284 1.3235704 1.253047 -1.2993989 0.74849844 -0.101661295 2.0378087 1.4022734 1.047009 0.7248001 -0.043394998 -0.7797692 0.21363479 1.1277367 -2.5705063 -1.2033563 2.434233 -1.0673475 -1.0677361 1.3949422 -0.9444084 2.8399525 -6.9445257 -0.7180718 -3.6970448 1.371177 -2.7127895 2.8406909 -0.056281697 2.7881784 -2.4142876 -1.6692917 1.7889006 0.7959614 3.4728646 -0.13180947 -1.2992644 -1.3725739 -0.008847684 0.46738338 0.76392525 0.117244035 2.8525069 -1.3855906 -1.3079185 -1.162029 -1.7394431 1.0767922 3.4595535 1.620436 -1.0643089 2.3207374 -1.3689464 -0.4615309 3.142758 -3.9716992 0.31716818 0.87814605 0.70118964 -3.0068338 0.2232795 -0.93978775 2.6364703 0.37306005 3.3478708 0.12734926 3.1274958 -1.5432855 -1.2550893 0.3408798 0.47158375 0.68183106 3.8676739 1.5491879 -0.9193439 -1.5119647 -0.38525707 -0.8489909 -2.6229658 -1.6039393 0.4613455 0.14445025 4.5845637 -2.0241115 0.33741546 1.0235308 2.061668 -0.5107134 4.181893 -1.1025532 3.3944814 -2.5104156 -0.98663616 -5.1199203 0.6496315 0.95694095 1.5955634 2.4962976	4-hydroxy-L-lysine is a hydroxy-L-lysine that is L-lysine carrying a hydroxy substituent at position 4. It is a hydroxy-L-lysine, a non-proteinogenic L-alpha-amino acid and a 4-hydroxylysine. It is a conjugate base of a 4-hydroxy-L-lysine(1+).
25137901	-4.333871 10.360974 -3.548158 -9.248122 -0.04071674 -21.060728 -12.008973 7.6874566 -11.538803 12.736853 11.895628 -12.562295 1.6864792 4.8968515 4.5850677 -10.096042 7.230197 1.9444858 -14.975655 10.146731 -14.205945 -13.858821 -9.916249 -15.425514 -0.490913 4.39978 1.6713026 13.287126 -6.979109 -17.975477 -5.194135 -9.924217 4.938636 10.187944 5.079583 11.739159 3.7128122 3.5606859 -6.0225644 9.716113 -13.673095 3.637147 14.709007 -3.7790833 -13.688375 -3.8171942 16.275614 -4.7640004 -7.9100304 4.7924 20.052378 0.6676522 13.970727 8.486052 -1.2739748 0.54307157 -2.6134636 -6.325338 -10.974256 -0.41891792 5.594958 -4.3045716 0.53045315 10.248139 -6.6919303 8.279657 0.16203047 2.3670168 -4.505588 4.5441303 -4.9566975 11.610961 -17.641962 -3.5303514 -6.3197923 -11.509504 -11.195144 8.590341 9.031667 17.828 0.9433367 -12.040891 1.0033971 8.014534 -2.966693 -4.1887984 8.984203 0.119173616 19.325855 -2.1043408 -4.719947 -10.619612 -2.0026207 10.526599 -5.1591716 9.789964 1.906438 2.599994 -16.803473 -3.6183915 2.3181057 -13.4328165 -15.456429 -6.96288 10.861384 -0.50041693 -2.217042 -14.399476 0.15203825 12.272187 -7.4173374 -9.529692 -17.199167 -7.383824 15.749613 -10.596149 16.797287 2.5574937 2.4159489 14.421874 6.3740478 -6.365844 -12.872368 -2.3798647 22.68279 -23.632841 19.29989 12.958432 5.9631395 7.445229 17.303362 2.5957813 -19.700455 15.04662 19.072895 4.7519116 -1.3882536 -9.366708 13.6531925 9.173342 -6.9613833 0.9756847 1.1139982 11.691065 30.499783 -19.510233 -5.7785325 14.762958 -14.496978 3.033116 20.556192 -13.784479 -25.868546 1.2307873 -2.111609 -3.9290254 16.517319 2.3269782 11.740376 -20.132805 -14.175894 -1.2493265 -20.600208 -6.981246 6.2514625 -8.8118305 36.51423 14.108764 -14.387296 -10.859295 -0.92810476 1.4473963 20.775187 3.0137634 4.6481695 -15.530158 15.171241 11.81035 -20.21534 -7.2982283 17.872751 1.438765 -14.047921 -5.0875225 8.906703 -2.7004113 -15.1870365 9.973215 -2.5893385 1.1329968 25.824697 0.90433776 2.4458144 -5.6460166 -10.224158 -2.1005154 9.456739 4.818444 -0.41886866 -1.6895701 -4.93861 -24.459425 7.730801 16.77377 -2.779351 -0.9968395 9.854696 -2.995995 12.665141 10.2678385 4.0827203 10.385485 6.5197515 3.0822358 11.87342 4.774424 -15.956368 0.6551034 0.753478 -6.880538 11.922544 -18.404509 -16.240488 -4.093543 -24.818686 -2.7701437 12.343569 -0.8892467 -9.033145 -0.4390351 2.454301 18.52401 -0.12459689 -3.8286848 -1.7433233 -0.7469777 -1.4314201 -3.7798297 1.4595037 -2.2334325 2.7362351 -8.873602 -8.096839 -0.61494625 -0.450593 -9.487424 6.3914824 1.4940889 -14.481468 4.7668295 12.949931 18.96581 -0.3855723 -3.2923632 -11.075399 4.9852276 14.979043 -13.533193 2.1451046 -14.504029 -3.4410062 -10.010266 -16.70893 0.5080883 -11.860528 -7.5903163 -2.1505437 9.338678 12.639159 8.782704 3.9807832 -4.115393 7.6587567 22.904972 23.717472 -9.848203 5.0457106 9.001783 -9.534753 -4.2277026 -16.792612 -15.476343 -13.036877 12.241108 14.845249 -6.938822 7.24664 5.819553 15.471436 0.6951844 20.778185 -4.706554 18.90231 -5.3276486 0.69642603 -22.214485 3.2304645 3.996251 9.281731 11.05614	Benzylpenicillin benzathine is a benzathine(2+) salt in which the counter anions are benzylpenicillin(1-). Drug-of-choice when prolonged low concentrations of benzylpenicillin are required and appropriate. It contains a benzylpenicillin(1-).
88513	-1.5346447 4.497427 -1.386323 -9.836336 -0.68378276 -11.352503 -2.5124307 3.6587815 -5.7449436 0.46678144 5.599275 -11.298177 1.0662861 2.580596 -0.4472787 -3.6884797 -1.5608462 -2.4147067 -10.873421 4.6441927 -10.1105385 -6.250521 -2.6381323 -8.561754 -2.6698096 -0.19162077 3.6896544 7.239987 -5.024923 -6.940758 1.4824139 -5.289073 -0.7414837 5.699624 3.605583 5.24759 -0.03760674 2.8616955 -1.8232479 7.665358 -2.036942 -0.58348787 -1.2833152 -3.5529566 -10.643151 -2.8953328 3.569442 1.4411107 -1.4406888 8.471346 7.9137273 3.2822576 0.62527645 5.1186414 2.686069 -0.60730064 3.075669 -0.7055421 -2.5949495 -3.6467524 -3.033861 -6.073644 7.2400055 6.598421 -6.000739 4.896413 6.1117387 3.8588278 -1.3404342 1.494179 0.23336394 7.491548 -8.166943 -0.020496182 -4.997337 -1.547476 -5.97922 2.365611 4.1072164 9.709606 -6.2505846 -2.2616007 -2.61891 5.2514563 4.7593007 -5.077018 0.9567348 2.6967995 9.571337 -1.4401319 -2.3349962 -3.0071993 -2.1486847 2.9076076 -0.7699475 4.0971174 0.21919961 1.6214218 -8.611038 3.2995062 2.19508 -0.009566233 -5.3753376 -4.621121 2.728317 -2.899915 -3.7213829 -0.26280198 -1.4564183 4.4468327 -6.541257 -8.098661 -8.058827 0.6110513 2.2759018 -2.7877128 4.6669216 5.4809203 2.4049654 7.76286 2.213735 0.5688978 -6.0812078 0.5882821 5.7142363 -9.263935 10.144733 13.154672 -0.49371427 0.4820561 13.508339 0.42352754 -9.244546 5.979814 6.670349 -1.4313987 -4.2302256 -1.8283525 11.838475 0.27203116 -3.1045163 -2.9051185 -0.37348932 6.579837 11.669432 -13.578382 -2.1448448 4.0003366 -8.411271 -0.22981343 4.3402395 -4.516308 -10.714986 5.742306 -1.4122933 -1.5386854 5.1152287 4.2455053 5.199661 -6.050377 -7.0077605 0.4684124 -3.5071492 -8.788792 3.6713223 -6.450794 14.038921 4.268684 -3.972206 -2.817755 -3.8231559 7.214535 3.9159994 1.5312762 -1.1875747 -5.964805 12.457003 8.61693 -13.990592 -13.56387 9.09391 -1.9705929 -6.8614697 2.84385 7.723575 3.7067637 -5.4753356 3.3049097 2.9832783 8.186171 9.142514 6.274743 2.3390644 -6.9300113 -3.0927825 -0.7132995 4.155404 3.516582 1.6107061 -1.7860372 -3.0889215 -6.8397374 1.6099285 5.633748 -0.73483753 -1.9657838 5.6505837 1.0827891 7.871338 4.186738 1.9930751 0.7581531 -0.15873778 -0.5503539 1.9131945 4.4820447 -7.109949 1.375284 3.0410151 -1.1334122 -0.24360286 -1.8423645 -6.708756 1.6345886 -12.542848 1.5969424 -0.34114957 2.2507463 -7.3419704 4.865105 2.2629087 7.3777704 -6.2792873 -4.5499377 3.5139313 1.4664446 2.669418 -0.07691635 -1.1394211 -0.53449404 0.93203014 1.8485435 0.70098364 -1.5182303 3.6330485 -3.807348 -1.1086006 -1.3771546 -6.4673786 2.4290748 6.5131083 6.322376 -0.72709453 4.0306854 -5.6011233 -0.8790349 7.4916167 -2.9592152 1.9559479 -0.6044601 1.8345872 -5.661201 -4.269771 1.9575281 -0.46192575 1.9143395 3.5136888 3.845873 5.8063264 -0.93066126 0.08145742 -3.1539147 -0.03139659 7.257195 11.054994 -4.0558662 2.2664535 5.2485404 -2.0825875 -2.0624425 -9.699747 -1.8354259 -3.1183655 7.612294 9.586275 -1.0630871 1.4782311 1.8812355 6.0094376 -0.59524375 10.854436 0.4921782 7.637566 -7.2577324 -3.4129434 -8.472109 0.99711776 0.13997027 3.0240297 3.7706597	Leu-Leu-Tyr is a tripeptide composed of L-leucine, L-leucine and L-tyrosine joined in sequence by peptide linkages. It derives from a L-tyrosine and a L-leucine.
56611864	-4.066716 5.0511856 3.0877676 -0.9661794 0.564796 -17.80158 2.5042572 -0.5964581 10.328647 4.6881657 0.28971946 -4.3631864 -7.0823116 2.544805 3.6802847 -1.8693529 4.4708486 -8.886107 -19.997053 9.434672 -4.999115 -15.6466875 -10.555384 -5.228026 -6.934647 1.7199433 3.98738 5.48493 1.3106376 -7.197209 2.2977977 -2.3071609 3.2304163 8.40101 13.5957365 2.1784124 -4.511204 9.147445 3.5235415 1.1978724 -8.792321 5.0002804 -0.7455079 1.2016566 -3.795048 -0.24666253 -0.25083488 6.3040032 -1.5438787 18.87837 7.2585645 -2.533748 9.406039 2.5785503 14.535087 -0.330567 -2.8023884 9.656289 -2.4384694 -2.5562713 5.4575586 -6.311246 2.79281 4.4005218 -6.9458356 1.5678636 5.4833846 3.1654584 -0.5761548 -6.1691756 1.8395557 4.332401 -11.757785 3.0010955 -0.70563483 -5.5980005 -16.096033 8.750723 -0.07584822 2.038142 -10.481167 -7.572834 -5.8876896 3.2869525 5.6510167 -3.370326 7.9621644 2.4247308 8.193688 -2.4258616 -2.0079339 0.6219921 0.51142085 5.984721 -2.4167185 -2.6699347 9.358288 1.981722 -0.60564226 -3.4098258 8.945349 -0.61224484 -12.9317665 -1.194499 7.419557 2.2864282 -2.7116482 0.8976091 1.8256273 6.2149873 -7.7065353 4.417134 1.4731506 -1.3922323 12.652228 -8.86646 -2.974423 6.141073 8.820248 7.554759 7.4418645 2.4126732 -9.281234 -3.877362 7.0280805 -16.499275 15.699738 8.3986845 -10.687875 8.777545 0.7193948 6.187119 -13.220526 15.800167 18.651205 2.7746103 3.6396837 -2.9522808 17.292164 12.500305 -5.7207904 -0.58712393 2.593964 5.1764946 20.091866 -9.131577 -6.7650785 15.370391 -11.439946 1.0583608 6.887006 3.2475507 -9.888529 4.974929 1.1831794 3.658543 16.444277 8.907093 18.843636 -4.6007576 -17.87928 0.53185445 -9.089702 -1.7672404 5.5242457 -3.077889 23.932365 8.209947 -11.2212105 0.60096914 7.4594474 10.377842 8.291584 -1.010776 -2.6936374 -0.3066792 14.600059 13.765065 -3.7528315 -2.5939634 -8.402521 1.4394841 -9.36581 1.1059282 1.3801092 -2.4507337 1.2821505 -6.6061444 2.9597595 -0.43892932 7.704506 4.6416845 3.2203114 4.8118587 0.9832349 6.403982 2.352291 1.8317561 2.4673092 1.9368179 -1.2444432 -2.4922721 4.5074067 11.866806 3.3734555 -1.1227211 -0.12458387 0.2826321 -0.09866104 6.215472 2.1566026 -2.1853828 -5.499092 -2.6017406 -3.9149766 8.484513 -3.3996031 -0.4034921 5.115514 -4.3861156 -1.0225412 1.6786907 -3.0266364 9.007845 -4.2588744 -7.430972 -8.496016 3.807748 2.3189268 5.3213654 -0.6089901 1.8029745 0.5027775 0.6485338 -1.7065406 1.8479302 8.268769 -0.7953238 -12.375532 -5.81765 -2.0064557 -0.2772341 -0.71324676 -3.2952461 7.23989 1.3966278 1.8137865 -6.162911 -3.0933506 -1.5390098 3.8000388 3.6558268 -4.8123765 5.5163207 4.462666 7.2201576 0.93798286 -12.467154 -5.273284 2.6717632 -5.0666103 -6.080455 1.4106926 -1.5406064 1.5145867 -2.9782586 6.3453016 5.889082 9.843008 -2.8286967 0.61577016 0.586493 2.4622197 1.9864719 12.7174835 12.310318 -2.2059996 -5.7754602 7.210229 6.624776 -1.3564305 -1.1126223 3.3652954 0.5233964 8.836388 -8.356326 -4.3773603 -2.5611143 10.632703 3.09882 7.1515145 -6.962018 16.249878 -2.1543586 3.4975686 -15.297948 -2.7261124 -2.6099446 8.024666 4.4483676	Beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc is beta-D-GlcpNAc-(1->6)-D-GalpNAc in which the anomeric configuration of the reducing-end GalNAc residue is alpha. It has a role as an epitope.
52951634	-2.0523937 3.565185 -3.2353177 -3.4058356 -2.3125608 -7.8116484 -9.630887 2.8982065 -1.2673492 5.6319985 10.920584 -10.685798 -0.2765407 14.7017355 9.870461 -4.2773457 7.84634 0.4717822 -15.689742 3.1681032 -3.0586715 -8.728593 -1.4728948 -5.347778 -0.15153398 -0.52334046 -2.4304676 14.251307 -2.6269984 -6.654648 0.8868355 -1.010898 4.672447 3.8663793 3.4096103 5.194449 0.02767393 4.9769735 0.18133324 -4.8820863 0.963207 4.900881 2.2383568 -12.950565 3.0709448 -5.697469 8.108076 -5.697246 1.9880979 7.0082164 9.320817 -4.4713883 8.267908 7.0292034 -0.23175284 3.02969 -6.387062 -5.959366 -5.076012 -2.9681156 2.50168 -3.4390218 -5.0270524 5.6260457 -2.8843794 -1.2302004 4.103585 1.4498544 1.2234602 4.280734 0.9137641 -0.7765353 -4.908765 1.875797 -1.4285779 -3.4308026 -7.514759 12.955262 9.539536 7.653572 0.5757874 -4.3833246 -0.38462415 2.1929 2.8402538 -2.1374784 -0.5174844 -5.796328 12.086987 -4.2402887 -2.1194274 -7.093758 1.4717562 -1.7446824 3.9514806 2.9577055 3.09986 1.0968996 -3.954252 -2.085792 -3.097892 -11.236865 -7.788923 -3.4778006 5.2865324 4.684698 0.8500271 -9.941086 3.4347737 3.176574 -6.1741 -1.1272196 -7.4932294 -1.8246925 8.752905 -4.6604643 1.270256 -0.24982408 3.8351412 10.819889 7.1085854 -0.6402475 -1.282475 0.75793374 11.1211195 -13.952842 9.8157835 7.615915 -5.2323627 5.9030757 5.3650346 1.2183944 -10.510302 3.8377488 13.089573 6.889043 -2.5877206 -2.0531123 5.008535 11.9915495 -6.3461833 -2.867696 -3.5430946 6.507353 11.043523 -13.02187 -2.6265287 -0.2465969 -9.070411 0.64470506 6.44389 -5.281548 -17.598467 4.417556 -1.3233247 0.38705257 6.565368 3.0000098 5.079211 -10.770071 -5.206561 0.89146847 -3.0437388 -6.7011313 9.686733 -2.151869 10.300192 8.279514 -7.51309 -4.2936153 3.022026 6.6474867 5.653252 -1.7896295 1.0963997 -4.2481084 5.525097 4.2191005 -6.154863 1.9123306 4.6525846 0.35557514 -11.291344 -5.740194 5.6923275 -0.2714814 -11.350703 7.0332727 -0.14964679 1.1163574 5.5098696 -1.1078619 1.4916073 -0.6094876 -3.136189 -3.4912024 7.784419 -1.6135236 -1.3142899 0.7501818 1.8459244 -8.221314 1.9485767 5.791886 -0.57604915 2.268776 -0.33077246 -4.622417 5.069805 2.050686 -5.9103866 8.971034 1.2588344 -4.511097 7.750376 1.2735032 0.2365731 5.3805666 -1.0704917 -2.9977431 5.643448 -8.894513 -9.270049 -3.942061 -7.6089864 -0.42771497 9.204048 -2.6116695 4.2193694 -3.1909504 4.206778 13.090351 3.6081152 -7.4098268 -2.735449 -0.025376387 -1.306363 -0.02317189 -2.59583 -7.790185 0.7313871 -4.833024 -6.771107 0.07792577 -1.9665563 -2.392061 5.07202 1.2918895 -7.3679447 0.72767293 0.9421847 6.8286896 6.6600304 -0.8538658 -4.456692 -0.368199 4.5557747 -5.453322 1.8599455 -9.826235 -2.9802887 -7.3557873 -7.108655 6.7473726 -9.120163 0.86481607 -2.6073408 1.1494269 0.3863952 4.8114195 3.62643 -5.5914397 0.19787337 11.901993 13.701826 -3.0875878 3.9469829 8.3795805 2.8512406 -1.45104 -14.543371 -5.2765136 -7.945358 9.780072 6.7770934 -4.6715884 1.4381692 1.3156292 11.84859 3.6235704 2.776434 3.1899602 12.1578665 -2.1215897 2.388086 -7.477744 2.4375732 -0.37528595 1.433861 8.584679	Pierreione D is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 3', a prenyloxy group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite and a plant metabolite.
16722122	-5.3090262 7.346372 -1.9867184 -5.7452035 0.5853758 -11.831279 -12.094201 0.75640166 -6.869274 0.068017654 8.450002 -10.237162 1.7226199 10.807188 1.503791 -0.40843707 0.8649295 -0.35016704 -17.362661 8.169 -10.617229 -0.24856438 1.5551326 -12.455747 -3.7564373 -1.9509234 -2.308106 12.98419 -1.891669 -5.446725 0.9544278 -2.4153836 3.2063375 6.607856 1.7237731 3.9145205 4.290857 3.6258495 -1.0061519 -1.5704932 -4.7023497 2.6478024 -1.4127166 -8.739506 -5.3440886 -9.078449 9.945241 -4.9845276 0.10276682 4.914254 13.444596 4.0695853 3.2462013 2.8072321 -2.869769 -1.592761 -1.8100196 -6.0945044 -6.253168 -2.4488382 -6.2566886 -1.4975822 -0.5328802 4.7123585 -0.25658053 4.703081 2.7220607 -2.9299095 0.7465347 6.443452 -0.68990946 9.622236 -4.839956 2.998352 -9.46121 -1.0854305 -7.2955995 8.655832 9.924562 11.325809 2.975686 -3.516516 -0.3868131 1.257118 -1.3128371 -8.074562 3.2977452 0.28599474 16.39934 -0.76270545 -5.3858056 -16.35923 -1.2947564 1.9401735 1.5580858 3.1613507 2.8455787 -1.7038437 -9.365723 3.4966705 3.381437 -3.3029633 -6.4668727 -4.7464237 1.4059411 3.7082868 -0.6257637 -3.559961 -1.5518773 6.449324 -3.6186385 -9.736435 -6.960862 -2.8787274 7.2800055 -4.5338087 3.1959314 4.9732122 2.4810052 4.614017 3.1549923 -4.7717395 -8.506625 -2.4454043 9.801536 -10.777297 12.065253 12.131452 -0.96697617 0.26178354 9.340843 -2.0485055 -13.8971195 4.030271 9.480326 5.266138 -5.8149247 -7.524216 2.3196497 1.8004521 -4.9091754 1.1397216 2.150077 5.494567 16.685371 -14.210664 -2.4156055 3.859399 -9.168076 1.748231 8.910731 -8.994949 -14.974257 5.7869334 0.58847547 0.030131951 4.815435 2.9381995 -0.1724709 -8.337567 0.5512691 -2.242845 -2.3492868 -4.7595167 4.079956 -5.706424 17.103565 5.9050703 -3.1908648 -4.8909206 -2.9371452 0.2781876 10.857799 -2.788664 6.312694 -10.050507 9.456923 -2.805358 -11.827806 -3.8472664 10.457065 1.8764901 -5.678617 -2.7427056 8.05571 2.511739 -12.763008 4.406776 1.9875847 3.3767052 13.456422 -0.99164176 -1.367394 -7.2700596 -6.1275206 -6.8183427 6.0298214 0.76141447 0.0004938431 0.24488267 2.133819 -8.57014 4.562708 3.1621528 3.2366216 -0.3161571 -2.582287 -2.457677 9.710928 3.086012 -4.833228 8.093638 1.4121865 5.1290727 7.567096 7.2702622 -6.4192314 9.436547 0.91798735 -2.9229531 6.2100983 -13.848426 -10.878817 -5.7074375 -13.451507 2.2757678 7.059226 -2.8070388 1.0621562 1.601569 6.093392 19.179209 1.0639627 -5.2752233 -0.8897108 0.8329318 -3.0412865 2.8853762 -1.1714972 -0.2978332 2.0876398 -5.788791 -0.8904874 0.8957799 -0.037415862 -3.4263582 3.5235784 -0.5637784 -10.772841 3.4472048 0.5149151 9.941927 11.069685 0.5730964 -9.366483 1.7177233 4.7101917 -8.67664 4.477728 -4.589907 -3.7591176 -1.0535362 -5.0802298 1.947265 -6.9861608 -1.8766534 -1.7954559 3.19558 2.5078094 1.5802857 5.7991242 -6.989488 -0.2358684 13.26136 22.657171 -6.385335 5.2891555 7.9632435 -0.42026338 -2.0842106 -13.565654 -12.794437 -13.3976555 11.829706 6.3791246 -0.59951824 2.9832861 -5.3289285 4.8472276 -0.90534925 5.831341 4.8803205 13.026631 -9.744915 2.162231 -11.392241 -0.8723808 4.881732 3.22511 6.566719	ZXI 8901 is an organofluorine insecticide, an organofluorine acaricide and an organobromine compound. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It derives from a 2-(4-hydroxyphenyl)-3-methylbutyric acid.
612	-0.7731011 1.3666122 -0.4921247 -1.0485961 -1.8427963 -2.3368137 0.30751628 0.47663778 -0.3582865 -0.10243415 0.9066504 -2.1459136 -0.011977326 0.28345478 -0.30399498 -0.06864551 -0.32238242 -0.69500554 -3.0302591 1.561986 -1.8864292 -2.048431 -0.574531 -1.9117508 -1.3357787 -0.10906112 0.39788824 1.1973075 -0.84925103 -1.6202056 0.1956612 -1.0386896 -0.012602642 2.2601247 1.4324719 2.0470924 -0.5894938 1.0988557 -0.2753044 1.8786144 -1.0264946 0.80177057 -0.5684629 -0.57738894 -1.6888955 0.13997084 0.4955647 0.84730685 -0.378283 1.8588963 1.6394033 0.6145265 0.035460636 1.0896033 1.3007329 0.5096293 0.77598965 0.9171917 0.13195744 -0.9618638 -0.1817522 -2.0109904 1.300779 2.4640915 -1.5479356 0.7422484 1.7499801 0.7010211 -0.19042237 0.34249896 0.6004037 1.9934452 -1.7817854 -0.47802153 -0.8660534 -0.8427925 -1.528535 0.6335921 0.25118697 1.654919 -1.3144847 -0.76273036 -0.25466472 1.3374479 0.9065752 -2.0988343 -0.54263926 0.86030495 1.9528427 -0.035713896 -0.7438101 -0.8122995 -0.24585053 1.3167777 -0.11919959 1.5620944 0.2986949 0.07005325 -1.3906059 -0.19015831 0.8614266 -0.54718816 -1.2485563 -1.217258 0.101329766 -0.71741456 -1.8050835 0.841103 -0.76093966 0.45962882 -0.32324496 -1.7868967 -1.2718089 -0.28324795 0.03255488 -0.5506915 -0.111245975 1.4911232 0.62437 1.1817517 -0.065544754 0.74607795 -1.2764087 -0.31170052 0.17311046 -0.7930517 2.3042998 2.2793643 -1.0664437 0.008662477 1.564445 0.66243076 -2.3132522 0.732516 1.7741203 -0.105735585 -0.582622 0.34116697 3.5308814 0.14297774 -0.9014832 0.089058004 -0.83812416 1.1086967 2.5300305 -2.9935498 -1.2254206 0.96887004 -0.40894133 0.5361677 -0.20511498 -0.7701936 -2.6074302 1.0381863 0.864398 0.09880572 1.8987993 1.0524539 1.4489913 -0.8044273 -1.7153076 0.26262316 -0.03552328 -1.3414733 -0.32244703 -1.02622 3.1700897 1.0345471 -1.0271816 -0.035251774 -0.3654909 1.8702246 0.8389376 0.20644212 -0.7971374 -0.42325476 2.7460132 2.4860969 -1.5967109 -2.129269 0.51388717 -1.0427533 -2.3307192 1.0984306 1.0598594 0.66889477 -0.96760917 0.35773602 0.9355516 0.9884272 1.585136 1.7296828 1.1555936 -1.387553 0.29108584 0.107284516 1.3227124 0.74717426 0.19589317 -0.43802932 -1.1469471 0.7398739 0.5392126 1.4408077 -0.4876809 -0.23715466 0.9689594 -0.008443087 1.2679968 0.7936275 1.250684 -0.45363298 -0.27972665 0.18406072 1.027634 0.640227 -1.4320872 -0.26705474 1.5827464 -0.19637322 -0.56397706 0.6047281 -0.9797367 1.2647312 -2.5179021 -0.027715713 -1.0809307 1.6855206 -1.3960606 1.254762 0.72017753 1.5541894 -1.2921302 -0.48519105 0.880824 -0.4645236 0.5136413 -0.14583656 -1.2091811 -0.8395356 -0.5966917 0.7298491 0.350676 0.1915595 1.0543178 -0.949581 -0.7581788 -0.4458084 -1.311652 -0.24645579 2.019535 0.6448176 -0.7638458 1.1716176 -0.60286003 -0.33916867 1.1140118 -0.6008824 0.15359904 0.81687176 0.14687696 -1.1201653 -0.65303713 -0.046862405 -0.48609853 0.5745183 1.7313323 -0.29575408 1.3367699 -1.270588 0.52854437 -0.43442115 -0.17616823 1.1030903 2.005699 0.5470288 -0.23294224 -0.65897536 -0.35961643 -0.5827592 -1.6456314 0.24373743 0.42992127 0.90423274 1.9492431 -0.54374176 -0.24761182 0.35609132 1.2576602 0.3828195 2.4168038 -1.1541892 2.0621717 -2.3505332 -1.1058929 -2.24683 -0.95972687 -0.49556258 1.3970706 0.87667966	2-hydroxypropanoic acid is a 2-hydroxy monocarboxylic acid that is propanoic acid in which one of the alpha-hydrogens is replaced by a hydroxy group. It has a role as a Daphnia magna metabolite and an algal metabolite. It derives from a propionic acid. It is a conjugate acid of a lactate.
71768126	5.58951 9.219121 3.5655606 -12.072833 2.0318627 -7.976583 -6.2368665 9.8885145 -9.103025 6.8110003 10.422655 -12.235585 3.350039 -6.288549 -3.2349737 -7.0886745 -0.52724856 10.688896 -15.940304 -1.6231896 -7.9478197 -4.906921 1.4903654 -21.119081 -4.9585023 11.34812 1.118432 14.780716 -10.642718 -9.764345 1.8350511 -9.097678 -3.3337715 9.6508045 12.35435 9.712161 -7.7352033 23.117796 -3.493864 11.953112 -3.6042597 -13.651645 -1.7488676 -5.2932363 -16.46231 0.1466968 -4.597274 6.7972546 -1.7910423 11.221784 12.684205 7.298608 10.185601 9.636593 7.7668457 -12.152874 2.9036198 -2.1049476 0.6293825 -5.3274593 -3.034765 -18.767368 1.4519908 21.763664 10.102621 1.2073808 0.1169233 -3.456082 8.030215 -3.1282384 0.14010976 -2.8604307 -8.771451 10.068329 -4.2493324 1.3328669 -3.4273083 11.30183 3.60007 3.5862677 -11.608576 -2.3938887 1.4250616 12.504397 3.927589 -0.8360825 5.838664 6.7579727 21.735334 -11.659741 4.6830497 10.534879 10.200772 -1.9799364 0.98317504 -1.7704597 3.6875572 -1.0126485 10.169242 11.854185 9.089136 6.844142 -8.635643 -1.8102958 -15.944478 8.571352 2.489317 1.3746034 5.517117 15.345152 -6.98032 8.105455 -15.417409 -3.1203346 1.2585231 0.23885173 -4.535446 7.5734873 10.602448 15.227332 19.949646 5.479208 -9.460061 -1.7358216 7.63414 -26.128496 12.389226 19.140505 1.9765551 12.559296 19.786875 -12.078762 -6.833831 7.712935 13.010505 -4.079476 6.44427 5.8453655 22.758938 0.8393864 -11.94525 1.5347925 -0.5649836 7.9324512 18.966984 -27.291761 -7.978136 18.057226 -14.620561 2.5255878 4.8242865 0.18565457 -12.528924 4.944173 -8.686477 6.5109267 10.383098 18.696205 26.523527 -2.413349 -19.412876 4.4605446 -9.4343195 -12.970496 13.737282 1.7401503 10.842621 16.510353 -9.459496 13.291432 8.194725 15.42028 -2.656434 2.3996012 -4.5036993 -0.5781601 23.669357 9.110899 -20.775328 -21.265182 2.4077423 2.6266031 -8.932571 2.7556632 12.521361 7.9896407 -3.9022462 2.0012217 8.695287 15.112213 2.9428284 22.567444 -4.1221657 -0.83358043 0.16812067 1.8477044 3.6249707 12.507917 8.5927515 3.655683 -11.7739315 -1.3694304 5.5123277 6.241661 3.1006837 -12.780857 1.4560592 0.3895729 0.46419752 1.9551656 -7.7635837 -1.0406437 10.0707855 -16.467865 0.9127031 -2.04082 -10.827971 -5.0057755 16.377718 -6.048213 -5.8253 12.042002 -9.90829 9.191423 -32.363182 4.720423 -8.987986 1.7180988 -11.270514 11.886168 2.2924483 4.063878 -8.568092 -10.1479845 2.360265 1.6941509 20.864607 -0.43647808 -8.919864 -0.6168407 -1.7597065 -4.3551254 6.358012 -4.746815 5.822858 5.9773016 3.6394222 -3.3813288 -6.4742923 14.592852 11.040005 -1.5659277 -2.4618986 2.2376592 2.8983994 -6.231733 11.667525 -13.029905 -11.508689 -7.1422973 4.270148 -10.425199 -1.4039274 -8.592555 10.004561 -0.09654702 0.7961749 -11.07208 13.210139 -6.2829585 -8.600876 -6.6626773 2.4736872 4.646506 2.0455046 20.814556 -7.476188 -7.805899 13.318565 -6.727595 -9.698721 -0.43282938 -5.648431 -3.6079443 15.621458 8.2702675 3.5718472 -3.8168256 11.604454 10.489827 14.666136 4.614425 12.102196 -0.87262136 7.4862595 -11.894843 9.358517 -0.9055854 6.779713 9.21246	1-oleoyl-3-palmitoyl-sn-glycerol is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and palmitoyl respectively (the S-stereoisomer). It is a 1-oleoyl-3-palmitoylglycerol and a 1,3-diacyl-sn-glycerol.
60857	-3.8436568 2.5668018 -3.730052 0.6458979 2.1047895 -3.2326827 -3.9393375 2.9472382 -2.638885 2.764872 1.9299365 -5.6179523 1.8377905 7.939714 3.876218 -0.4286594 3.8983417 2.1123087 -8.849754 3.911487 -4.0190086 -3.7173586 -2.8045995 -6.70066 -1.1863207 1.7747597 -1.2924874 6.653273 -1.5628643 -4.733829 0.59376645 -1.4145476 2.1050327 4.4935346 3.7939093 2.7038999 -1.0134466 4.937387 -2.129252 -0.7926262 -1.0607038 -0.11630745 1.172413 -3.796055 -1.598564 -2.778152 5.365851 -1.2591712 0.70974827 4.4530973 3.0861177 -2.8954427 4.5760894 3.44204 -0.77391016 -2.2162051 -1.4155264 -3.7883282 -3.3359663 -1.0865144 -4.9968767 0.886999 -0.18831515 5.16911 -1.7193077 0.5438898 -0.67990875 0.4074084 0.68277115 -1.0363886 -1.7272716 2.1909394 -2.3124704 -0.24664709 -0.15512651 -1.2492527 -3.756936 5.816801 6.817105 6.182542 1.1579318 -1.0313412 1.9313855 2.4566581 -0.54148936 0.9940993 5.1768312 -1.0246867 5.975144 -3.1748145 -1.0836078 0.49187672 -1.5416011 -1.2120202 -2.5132375 1.4123272 -1.330221 0.29173285 -2.1478033 -0.93367434 -1.9557228 -4.1631513 -5.671685 -2.3145096 6.198167 2.1233068 3.4041486 -5.310887 -0.4551366 4.331752 -3.0531378 -4.118724 -6.288672 -3.1629882 7.331943 -4.2497067 3.5958426 2.053019 1.8857198 6.7198815 3.6415558 0.30341396 -6.3563113 -0.46820787 7.911419 -10.190542 7.036767 5.652582 1.1962035 5.767654 7.9011846 -2.1079092 -8.20982 3.6935127 8.807232 3.1994832 1.2126857 -3.9408417 4.6055255 6.6245623 -4.8443837 -0.3002058 0.49993256 4.215946 5.623604 -3.788315 0.48286936 1.548617 -8.3095875 2.526004 4.6317797 -1.7676879 -12.098637 1.0958912 -1.6935066 -2.8763497 6.307486 -0.3958003 3.7879791 -7.1970005 -2.8097236 1.717672 -6.062668 -3.78341 4.1718445 -3.8547983 7.149749 5.6033683 -1.5868965 -1.2686117 -0.91980517 1.6781806 5.4842196 -0.79163694 1.48202 -4.824901 2.7292597 2.8030124 -6.118247 0.36118793 5.6171184 -1.1567962 -4.6487055 -2.0549207 6.2057424 -3.224953 -3.225035 4.4556036 -0.53467697 -0.4128267 8.433622 0.38249764 -0.18835372 0.40191755 -2.703229 0.52284324 2.368926 0.54787105 -0.6974125 -0.30645502 1.7024715 -7.525296 3.0102782 0.97096944 0.40594828 0.8403035 0.8363935 -1.1891092 1.6345519 2.1918473 -0.6165321 6.1150813 4.4870906 -2.355226 6.404605 2.3376455 -1.5894939 2.613429 -2.8765955 -2.3318632 1.729747 -7.6698112 -5.256046 -1.3192916 -7.2634106 -2.291607 3.4051445 -2.7947462 0.39018777 -4.516028 0.61730754 4.051353 1.4299518 -1.071551 -1.0860766 1.8651756 -0.029091299 0.34368148 1.3775893 0.93858755 1.7000979 -5.1340675 -2.9438334 -0.10779994 -0.37634212 -2.9924822 3.3828683 1.811478 -2.9935684 2.6457443 5.475128 3.0834203 1.1888461 2.3785982 -5.249917 0.15384181 4.9481487 -8.276557 0.4160298 -5.001956 0.27558732 -2.5073283 -5.876671 1.7958376 -6.545201 0.7193268 1.0122125 0.103786595 3.294858 4.778318 0.17291379 -2.3181195 -0.11059971 7.578169 9.970463 -4.6317673 1.9021759 3.4394403 -0.77905136 -3.988295 -8.2788105 -7.4696016 -6.1940756 5.6650457 4.141068 -5.146592 2.5465026 -0.72239333 6.9522905 0.0003938675 1.373126 -0.40365508 7.9717007 -2.062274 1.7122847 -5.418867 2.86587 0.50849915 1.9054139 3.3776321	Zolmitriptan is a member of the class of tryptamines that is N,N-dimethyltryptamine in which the hydrogen at position 5 of the indole ring has been replaced by a [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl group. A serotonin 5-HT1 B and D receptor agonist, it is used for the treatment of migraine. It has a role as a serotonergic agonist, a vasoconstrictor agent and an anti-inflammatory drug. It is a member of tryptamines and an oxazolidinone. It derives from a N,N-dimethyltryptamine.
72551485	-1.9852837 6.8541393 -2.4517574 -5.388196 4.022211 -15.574529 -9.281659 4.1309156 -7.3904705 4.432556 13.162967 -13.321367 4.5231123 15.70579 11.927717 -0.027570551 6.3063755 1.0643518 -16.883167 8.076181 -6.1069126 -9.185129 1.1278194 -12.5974045 2.4728823 1.5088444 1.3745328 13.348381 -4.124362 -3.525022 -0.28108525 -4.054543 6.193884 5.646957 0.56827825 4.2805147 4.8581285 2.8272507 -0.31624177 -3.6178098 -5.26758 2.9422836 2.046763 -9.403739 2.8528888 -5.3436418 12.851549 -6.4881926 1.6189253 9.522212 10.303118 0.95424604 3.658157 3.4454632 -3.0470166 2.6838355 -12.588984 -5.5864453 -3.4792953 -1.3555901 -6.0860085 -1.4628195 -3.3566062 2.042548 0.98604226 -1.935951 0.7789915 0.9122764 -2.9999933 2.8445477 5.2927585 1.7824283 -0.41775885 2.45675 -3.4689462 -7.6122513 -12.219021 16.324726 13.269364 9.52483 5.703107 -5.7298017 0.42265242 -2.122404 -0.55048347 -2.9518228 -1.0045775 -6.401056 15.236508 -6.1013575 -0.34586513 -12.454977 -0.98108554 -0.39340353 0.98872197 0.061628893 2.233678 1.5213062 -12.313446 -0.08236526 1.2414086 -11.28997 -11.868897 -2.246706 9.581158 3.9104702 -1.4234492 -7.73241 5.432948 -2.1705577 -6.43472 -4.7663603 -4.165394 -4.1211386 12.5986805 -7.9482965 4.645385 -1.3388734 2.8898704 11.491956 5.6770372 -1.0453992 -6.9066963 -4.2843595 15.419199 -13.146524 6.5863733 11.516126 -4.6706944 2.6108785 3.9132168 1.1482868 -12.481182 -2.8699932 14.188624 9.347043 -2.9309084 -8.268503 4.543349 10.437848 -3.5394378 -0.06391674 -0.2392295 6.8208 17.371351 -12.319613 -2.3125217 0.99599695 -12.192191 2.490605 14.874996 -6.720478 -21.986095 4.356761 -4.886378 3.2828836 7.8811226 -0.33428442 -0.6125317 -14.413939 -3.46751 -0.27256358 -0.5027449 -5.400357 12.819526 -2.2342994 17.268011 7.018666 -4.0636616 -10.357301 -2.5641263 3.094164 11.728225 -2.811539 3.6262946 -3.4275908 6.2369695 -0.7228407 -7.321524 6.918837 8.238846 -1.9851419 -15.923734 -6.7839212 6.3514714 -2.4092772 -9.57899 0.029150426 -2.68523 2.4227648 9.438086 -3.0180972 0.84679323 0.9542396 -10.352822 -1.032442 9.375995 -3.5008297 -1.5076824 -1.934298 6.1419854 -15.317185 3.8515851 4.1750937 0.8542603 -2.6020374 -2.1707623 -5.7812047 10.226768 3.7019606 -0.9128789 10.819184 2.7529335 -3.4475427 6.5671916 2.6320007 -0.65208435 4.2292333 -1.7375263 -7.7362394 4.4970684 -14.655416 -11.738499 -4.02839 -9.701275 -1.6785204 8.046665 -4.549 0.3435108 -5.799489 8.108588 16.200779 6.4657907 -3.2558274 -7.349887 -1.5766705 -6.753095 2.4254158 0.18782935 -6.3110304 -0.30296364 -8.464656 -6.2833614 0.9113645 2.188331 -2.3772383 1.566182 -0.9729456 -4.8041873 3.211153 2.8338385 14.3937435 2.3788126 2.821962 -6.225474 -1.5209887 6.3682704 -8.038301 -2.2183483 -9.610265 -1.6424966 -8.541449 -9.77398 4.328199 -15.238558 -0.33256495 0.18764226 1.5018361 1.0481988 8.344259 3.1702185 -5.5481305 -0.9275942 15.482279 13.629537 -4.6269975 7.04045 11.075818 3.4901521 0.07625173 -14.695164 -10.5513315 -7.5789595 12.226047 9.068363 -7.807866 5.8607135 -1.5249089 11.602491 3.4185128 -0.56642944 1.1372974 10.47448 -1.3651575 3.3987803 -8.605012 6.4452634 -5.6247396 3.1949368 6.5460744	(2R,3S)-cis-epsilon-viniferin is a stilbenoid that is the (2R,3S)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2S,3R)-cis-epsilon-viniferin.
91845976	-1.1593974 5.895753 3.6875129 0.46778613 0.93235266 -15.63165 1.3207068 -0.6035774 9.769867 2.8135774 -1.1890693 -4.50756 -7.0985003 6.046139 3.5767946 -1.486318 3.8300624 -5.8731456 -18.688925 8.293314 -3.9128006 -11.30714 -8.18602 -4.053367 -7.47331 2.2868626 1.2948934 3.9864442 1.38675 -4.4464507 1.3000153 -0.6268061 2.8790653 6.561659 13.141347 0.07490082 -3.57712 7.136884 1.8706973 -0.061340325 -9.253103 2.457375 -1.2121489 1.377716 -2.2834508 0.6398238 -0.27584115 4.552631 -0.6896469 15.465731 4.950172 -1.9802952 7.0521383 0.0152523 11.074189 0.63596785 -2.9398205 6.5312047 -2.2994797 -1.2194037 3.0202856 -5.798463 0.38416344 4.1649475 -3.9408927 -0.65808725 2.523142 3.4736001 -1.4944353 -6.5372467 1.1541283 3.7094626 -5.8660674 3.7598264 1.1680344 -4.37785 -11.304816 8.883671 -1.7398968 1.2929865 -5.5020967 -5.754895 -3.4743772 1.5955082 3.0904622 -0.8247643 7.5504546 1.9944205 5.1975126 -3.0855477 -0.571134 -1.0688121 -0.053636417 1.6020775 -0.4161209 -3.722245 6.777851 2.6648254 -0.09671653 -2.6315417 6.3700666 -0.22144993 -10.191578 -0.20393461 7.570672 3.4234333 0.44785947 2.3756254 1.8287592 2.4258883 -5.023184 4.490701 3.9659805 -2.3641062 10.944687 -7.186545 -3.606433 3.0540159 8.079243 5.556984 7.4467235 1.879997 -9.456864 -3.051973 3.5705757 -14.394523 10.814915 5.845585 -9.449046 6.096166 -0.46923995 3.1323695 -7.721181 10.571445 16.50948 3.5547285 4.9488583 -1.8958023 10.522424 9.861678 -5.835608 0.6833385 3.4688773 2.595163 16.642847 -4.418091 -6.5372124 11.414303 -9.40674 1.9328929 7.883525 2.574137 -7.2879677 2.4650826 -0.6475514 5.4213676 13.315371 6.9516616 14.02246 -3.5613475 -12.806967 1.3203499 -5.7889547 -0.95111793 4.386534 -1.8026897 21.509272 5.173764 -6.4437494 -0.028382793 6.045833 8.168315 6.102453 -2.4652133 -2.0810277 1.6589465 9.201034 8.243743 -1.7574252 0.09927672 -8.242127 1.5762069 -7.9140935 -0.35787368 1.3101085 -2.9557772 3.40028 -6.92693 1.6722039 -1.5757697 5.320943 4.027891 1.4959962 4.9243765 0.6769729 6.345865 0.92926466 1.1384032 1.423604 1.1683338 0.6912158 -0.8823482 4.036938 9.125875 4.164732 -1.0070779 -2.4321995 -0.04264828 -0.24690866 6.0500636 2.218366 -1.3605573 -6.280802 -2.7987003 -4.357179 6.2058644 -1.6210015 0.6898702 4.092567 -5.80476 -1.8569258 -1.9422694 -0.085596636 7.2279353 -2.6310039 -7.770133 -7.3898606 1.0184418 4.1127105 2.081549 0.91573966 1.6018461 2.7311423 2.2144625 -2.595312 0.3831883 9.119228 -0.084600136 -9.787178 -4.607957 -3.6267405 -2.6074855 -1.6417795 -0.5101658 7.007309 2.0843587 0.8733401 -5.521774 -1.5062253 -1.5706134 2.2941613 2.8033726 -5.0501494 4.418139 5.974556 7.2091007 -0.21895409 -11.339064 -5.930918 2.75986 -6.073222 -4.1901674 2.1726332 0.10149719 1.2777636 -3.3369732 6.0447617 2.7121565 6.072119 -0.4494243 0.39233512 1.2960901 0.3645777 0.023700565 11.384832 11.860168 -0.23107219 -5.1829367 5.2435904 4.723939 1.4091675 -3.0444508 0.9559758 -0.62079185 7.23076 -6.554413 -4.5546103 -3.8879318 9.0273485 3.235818 2.3219564 -4.0859647 13.387605 -0.6111465 3.4827971 -10.152789 -1.2301517 -2.8914964 5.636189 3.3162074	Beta-D-Xylf-(1->6)-beta-D-Glcp is a glycosylglucose consisting of beta-D-xylofuranose and beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from a beta-D-xylofuranose and a beta-D-glucose.
6920223	-0.38270333 3.0811977 -0.40722048 -2.1785762 -0.47414717 -3.3616426 -3.1398127 1.857711 -1.4106386 1.8895795 1.9067094 -1.412306 0.07330142 1.08821 1.1708823 -1.6666532 -0.04397644 0.13557445 -2.9726863 1.9226377 -2.7179387 -1.2232599 -1.3415085 -2.5976198 -0.6069493 -0.73596996 -0.5146319 1.8147192 -0.6815913 -2.906632 -1.0136362 -1.1117648 0.8956288 1.1734018 0.6562978 1.9228725 1.6298785 1.1993275 0.6336797 1.5095729 -2.1082442 1.5658087 1.2807723 -0.51333416 -1.6756961 -0.9146929 2.902204 -1.8949429 -1.5841812 0.28377697 4.456013 -0.075876184 1.8900623 2.274454 -0.004013598 -0.36134046 -0.35876322 -2.3962133 -2.5155525 0.16355571 0.5040052 -0.631997 -0.19583179 0.5145772 -1.5212916 1.6148005 -0.4117483 -0.22854784 -0.712955 1.554242 0.14663719 2.0792913 -2.3639283 -1.1545918 -2.1876714 -0.072460294 -2.4319637 1.0338736 0.8769944 2.4660368 0.4967079 -2.0507936 1.0899308 0.036782954 -1.0890192 -0.39855757 0.23689282 -0.28717265 1.5620105 -0.15395388 -1.8163763 -2.5629663 -0.5888327 1.3240623 -0.7385494 0.57789356 -0.014859982 -0.09875435 -2.8700433 -0.9028753 -0.73376334 -2.0783496 -1.7459157 -1.9110513 0.7706487 -0.44819155 -0.18654151 -2.416554 0.27495342 0.7878205 -0.34031168 -1.9430679 -2.5225995 -1.4034388 2.8559637 -1.249157 2.3745718 0.74341226 1.1821623 1.5272546 1.4355454 -2.0853686 -2.4766712 -0.65584856 3.2430818 -2.1091528 3.450185 1.8957227 1.1867293 0.08906223 2.423973 0.8300351 -3.4802418 1.4794366 3.020575 1.6195325 -0.43144083 -2.7712026 1.6848366 1.9989883 -0.13458964 -0.14487234 -0.6532773 2.1820123 3.9863133 -3.0962784 -0.16735426 0.95933425 -2.1720078 0.74264383 3.3715966 -1.9560463 -4.5604606 -0.17452082 0.17995265 -0.8617677 1.5713893 -0.5741505 0.88845867 -3.1159296 -1.0298611 -0.19991428 -2.0260844 -0.7713221 1.3867923 -3.009331 4.9311357 0.9675292 -1.1587687 -0.6032095 -0.24637899 -2.1342058 3.2616692 -0.089570925 1.7333622 -1.9241643 0.9078126 0.2742652 -0.7347742 -0.8857796 3.5803568 0.04145617 -1.5962155 -0.29646444 1.3274947 -0.6485598 -3.249391 1.6304662 -1.4118683 -0.05971627 4.887825 -0.47126392 -0.18208036 -0.92009103 -3.0019083 -1.3802466 1.1589787 -0.25124344 -0.5686675 -1.3559918 -0.41773877 -3.5098343 0.8906821 3.0561235 -0.430553 0.81984246 1.5676837 -0.646859 3.6232405 2.643786 -0.11940698 2.4414034 1.3003087 2.2381794 2.8890197 1.0466877 -2.0467248 0.30031934 -0.24818315 -0.6286395 1.384748 -4.052119 -2.9537342 -0.97565186 -3.3565972 0.15681477 3.2834833 -0.9015766 -0.13833433 -1.918972 -0.38302022 3.692676 0.22917253 -1.1270626 -0.055088073 0.3807849 -0.78587806 -1.0050011 1.1240172 -0.075981885 0.85995966 -2.3449547 -2.1677337 -0.08465895 0.34809965 -1.8269147 2.0651188 0.82208127 -1.9469694 0.024097756 1.9406883 2.1948738 1.43115 -1.1798952 -1.6896164 1.0152593 1.8434247 -2.2752178 0.3763073 -2.649516 -0.8928861 -1.0994725 -2.0943363 1.4606369 -2.5187764 -0.39710787 -2.1585383 1.1951604 0.51848346 1.5562463 0.4829683 0.5215988 2.9919434 4.2512655 4.103992 -2.3346767 2.3846343 1.0229484 -1.5481814 -0.23380093 -2.0246232 -2.2106788 -1.3587804 1.5442305 1.3222921 -1.4203945 2.413647 -0.9962192 0.45633328 -1.479809 3.091507 1.0590336 1.6834671 -1.2885427 0.6313579 -2.2345538 0.015721925 0.68092865 0.70116174 1.761432	Picolinate is a pyridinemonocarboxylate resulting from the removal of a proton from the carboxy group of picolinic acid. It is a conjugate base of a picolinic acid.
5288903	-2.7521017 5.8122153 3.502604 -0.2708788 0.72530854 -17.517527 2.0288577 -0.7271443 10.515327 3.866263 -0.590683 -4.697469 -7.5353446 4.685976 3.7816615 -1.6227124 4.40062 -7.7226243 -20.280287 9.255529 -4.651026 -14.094071 -9.66571 -4.783852 -7.5773892 2.1845257 2.7661164 4.8719435 1.5171727 -6.018652 1.8328133 -1.4839562 3.2340827 7.8509774 14.077876 1.1348426 -4.1756477 8.409344 2.8220563 0.64316356 -9.513257 3.76189 -1.0776534 1.3388937 -3.2060983 0.296644 -0.28162125 5.7123203 -1.2045673 18.004267 6.364419 -2.300825 8.570699 1.222569 13.384496 0.22231005 -3.037966 8.4962225 -2.4383204 -1.9439628 4.4654026 -6.3731027 1.6812776 4.425059 -5.728406 0.46134165 4.096507 3.5510724 -1.2342583 -6.7264194 1.5613424 4.226889 -9.121444 3.489109 0.2938763 -5.231242 -14.228341 9.245553 -0.9381463 1.7009413 -8.236179 -7.0451517 -4.893903 2.570155 4.497801 -2.1433365 8.137032 2.236542 6.907286 -2.863694 -1.2964585 -0.3790295 0.18377724 3.8861623 -1.3760153 -3.286953 8.414808 2.5398567 -0.38352722 -3.1981673 7.9770207 -0.44622278 -12.092664 -0.716269 7.9563146 2.964807 -1.1668824 1.8736506 1.9121376 4.350267 -6.671128 4.659981 2.9798682 -1.982728 12.3157835 -8.447317 -3.378465 4.862816 8.81974 6.832834 7.7711635 2.1749978 -9.815986 -3.6284885 5.370456 -16.023691 13.742388 7.438698 -10.654058 7.755788 0.063385874 4.8837795 -10.843662 13.569562 18.433416 3.3033304 4.515455 -2.6536517 14.45891 11.655203 -6.0465946 0.12395855 3.227931 3.9275544 19.134073 -6.919011 -7.0241594 13.852621 -10.860407 1.5955781 7.795208 3.0251455 -8.983206 3.893345 0.28858566 4.7237926 15.620548 8.16426 17.078577 -4.3215203 -15.953842 1.0527369 -7.6485868 -1.3697412 5.095903 -2.5385525 23.761303 6.897123 -9.139837 0.22647741 7.0527873 9.707541 7.485967 -1.7735815 -2.4071786 0.816813 12.203008 11.400011 -2.872544 -1.1672814 -8.750935 1.4946771 -9.038385 0.37492055 1.3500112 -2.9407797 2.582416 -7.1106434 2.3496327 -1.0813993 6.8036776 4.5593266 2.4843714 5.056996 0.8526678 6.7045636 1.728485 1.5980117 1.9822819 1.552204 -0.1418618 -1.682064 4.48073 10.877142 3.9080217 -1.042788 -1.3622353 0.17777908 -0.06205169 6.449244 2.3461246 -1.7293987 -6.1820154 -2.7358017 -4.296828 7.5968957 -2.6345282 0.23651484 4.7962437 -5.3888125 -1.4797317 -0.29348072 -1.5379782 8.467896 -3.4805794 -8.040955 -8.264467 2.477348 3.4415984 3.7281 0.26460558 1.7389762 1.6963668 1.6407659 -2.3108811 1.1179407 9.084192 -0.4318136 -11.43793 -5.4012613 -3.0773613 -1.5788453 -1.3376265 -1.8755296 7.4730954 1.8535366 1.3086532 -6.0588155 -2.3584864 -1.6958417 3.170474 3.331251 -5.2334304 5.3067565 5.567305 7.595414 0.33708918 -12.406345 -5.8342023 2.9383242 -5.8786907 -5.271618 1.89013 -0.6382724 1.4325509 -3.1957688 6.5424814 4.4008646 8.259334 -1.6555979 0.5005608 0.9875789 1.3756037 1.0814247 12.558052 12.680698 -1.2648214 -5.7207026 6.486391 5.849608 0.1063323 -2.2379744 2.2331672 -0.13860719 8.389277 -7.7477365 -4.696756 -3.4462557 10.187839 3.3643856 4.793342 -5.7690597 15.4875145 -1.4218299 3.5373738 -13.252862 -1.9819783 -2.942278 7.213277 3.9777706	Beta-D-GlcpNAc-(1->6)-beta-D-Galp is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-galactose.
67815	-3.3342605 2.6276526 -3.2839322 3.813577 2.2455406 -3.068966 -8.886369 -3.9475226 -2.2983732 7.025563 8.154626 -0.6428266 -6.090114 9.910259 -5.4305887 2.6733155 10.760374 -6.9102097 -11.331741 7.0512853 -17.044699 -0.030996215 6.157411 -4.0387373 -8.304039 -1.7745531 3.1999865 3.1315436 5.7766585 1.6948203 -7.5352054 7.1520696 4.5528255 10.15634 -2.5114787 1.8107138 15.025093 1.4199418 -4.3166747 -2.267782 -4.70321 -3.330119 -0.30618185 -1.1465244 -9.809414 -3.307072 5.983511 -5.7153625 0.7892804 -1.6736512 4.270571 11.259072 7.8538957 -3.3186493 -1.2256382 10.298746 2.5972834 -5.871077 -3.9684753 -5.7289057 10.486141 0.30673477 3.0915143 -1.0734291 -0.6682441 1.198589 6.196759 1.6357937 7.2778563 2.2791069 -4.241205 5.4046454 0.5709615 1.9033259 -4.38077 -6.544477 2.3724468 1.8041656 11.817831 -5.1360083 11.206058 -1.7450384 -2.2566166 -0.6303358 6.4422836 -7.0209966 2.2298956 4.3138156 10.53717 3.2663085 -10.376996 -13.595302 3.3873916 0.87158966 -2.2390695 2.5176282 9.735924 -2.639413 -2.8149414 7.431472 5.2866626 0.7425269 4.6189194 -0.5016528 -6.5324025 7.5584393 -2.3090966 9.966357 2.525085 6.1224184 -10.6666565 0.9270606 3.7748597 -4.3464336 -8.242783 -4.543561 -11.562457 1.7193044 -0.14445454 0.89747953 9.060041 -7.3952255 -7.6755967 -6.5652876 -3.0107687 -4.436417 10.779319 7.1650624 0.07677466 9.034257 4.5266876 -6.9689264 -11.879567 8.435964 6.7083583 6.3511486 2.9695973 -5.2787004 0.5963579 -0.19702345 -1.8088585 5.1624656 7.6766534 11.608164 10.41456 -14.577097 -7.6182675 8.22331 -5.403883 2.7761154 -1.975679 -11.536476 2.5075383 8.740492 -2.8250892 -3.9381263 5.7068815 7.8802724 0.65993464 0.2209003 3.0476642 -0.9089945 -3.4794555 2.2679818 -9.107189 -2.882132 11.064188 -4.0991626 -4.3895297 -4.3171988 -2.1289067 0.9978256 12.125071 0.47851217 11.650905 -9.731217 13.647822 2.5237916 -1.3004824 5.564739 10.543198 6.24302 -0.7353783 -3.4131534 10.541147 3.0782585 -8.853425 1.4767314 8.968181 4.9796247 15.712003 7.153469 2.8892133 -12.12235 2.0674307 -1.6775035 5.351492 -2.6247997 -5.5840945 8.904802 2.336682 2.8496065 2.8969524 3.0969942 -1.32122 3.9680448 -7.3190513 -5.1479197 5.7249994 4.174889 -4.9099407 3.9635339 -0.1857177 7.041638 9.541394 5.725737 -5.0076075 4.4027243 -11.785498 -1.734867 5.081743 -4.9495726 -6.0747 -8.223227 -4.6622014 -6.5343113 -1.6430571 3.7700074 5.1508746 0.928081 7.253131 17.771778 3.4230742 -1.7984699 0.68796545 6.3579216 -3.2810652 6.7238207 0.53630507 -4.5694823 1.5511558 1.9865814 -2.1009665 11.759846 0.048352845 1.3507065 8.733402 4.5500965 -10.503662 -2.277841 1.8860487 11.784953 12.010041 0.5952809 -12.035199 2.7635474 2.5539641 -8.539691 1.8883915 -1.228907 -3.3618584 3.8092403 -1.1137968 0.051908568 -4.071577 -8.198681 4.0952086 -1.1782689 2.2750618 0.37850404 4.300844 -0.33847898 7.800776 3.187814 18.399292 -3.6726508 0.028309539 -0.8580289 -1.4240799 -5.0286293 -11.955243 3.1371443 -12.872143 5.083914 6.6058884 -1.8761867 -5.617071 -11.504138 -1.2104068 7.5976143 9.64951 3.7027235 8.861006 -3.415329 3.3513236 -11.5658 -1.1368241 14.852037 6.579804 3.865904	Perfluorobutanesulfonic acid is a perfluoroalkanesulfonic acid that is butane-1-sulfonic acid in which all of the hydrogens of the butyl group have been replaced by fluorines. It has a role as a surfactant.
124079398	-4.9381833 8.4526005 3.8814921 -2.7604544 2.73895 -24.81426 2.0323708 0.65624774 13.163034 6.726723 0.46886086 -6.9385867 -12.482197 5.4904017 5.1457415 -3.3489287 6.4846606 -10.87966 -31.492687 13.583667 -8.847655 -21.41217 -14.933627 -9.203883 -10.836386 4.218208 3.303528 9.893378 0.75982046 -9.835203 4.0652304 -3.8801339 3.3800228 12.493448 22.033377 2.1596124 -8.235349 16.883963 2.274162 1.9334555 -12.845043 3.807394 -2.573982 0.84440637 -6.796426 -1.450725 -2.169325 9.956979 -0.8808523 28.579048 10.056278 -3.6719263 14.145383 2.9915948 20.485985 -1.604615 -3.4473362 12.550995 -4.05783 -4.637546 4.6218014 -10.127536 4.013896 9.057015 -7.599622 1.4113969 6.675577 4.3753405 0.0027877437 -8.350797 0.9168615 5.7996283 -17.302921 6.367671 -1.9922343 -8.304774 -23.358725 14.99342 0.33962226 4.901747 -17.094145 -9.413417 -7.421331 6.348611 8.813486 -4.6551366 11.170447 3.925638 14.784211 -5.1719303 -2.9462564 2.5874283 0.23014519 6.01552 -4.343458 -5.899965 10.892321 2.4142818 2.2142363 -2.1267297 14.401884 -0.010920852 -17.54612 -1.2064363 9.273057 5.471867 -2.2147832 -0.092790335 2.5269644 10.897358 -12.073948 8.369767 0.8487687 -1.8590978 19.230991 -12.962884 -4.243735 8.480133 13.32429 12.349334 13.285295 5.8202186 -15.554979 -4.462667 9.748739 -28.304115 24.333874 12.540275 -15.353063 12.675596 3.6945767 3.85271 -18.238775 24.356045 27.397505 4.8732004 5.778404 -3.6573641 25.228474 17.986088 -11.468084 -0.506335 3.4568655 7.6602244 29.764793 -14.866956 -11.2766695 25.410303 -19.517239 2.7662084 11.260714 6.0239906 -12.5458355 6.9561214 -1.6287897 7.368765 25.446457 15.201552 28.98745 -6.3756237 -26.393541 1.0028542 -13.791034 -2.8092272 9.759006 -3.5001733 35.577927 13.1734915 -16.169542 2.0624292 11.887598 16.506027 10.168462 -2.4637384 -4.421726 -1.7994914 21.363508 18.976406 -8.690418 -8.347971 -12.409526 2.7126656 -13.430681 0.24890402 3.665651 -2.5726535 1.7735105 -8.906749 6.033954 1.5167516 10.74765 9.708733 3.1275458 7.480897 0.6318003 8.463749 2.190339 3.4535048 4.947177 3.3909147 -2.4893308 -3.5075755 8.09526 19.000084 6.1151023 -3.164801 -2.5438876 1.6080172 -1.565916 9.416277 0.68186617 -4.552102 -7.6455913 -7.7365055 -6.1092405 11.660062 -4.787013 -0.6201813 6.791166 -6.4549284 -2.6328301 2.0314112 -2.9915223 12.889131 -10.417102 -11.240184 -13.891038 4.8530416 3.093028 9.002474 -1.4698184 3.8508039 0.21293698 -0.3055014 -2.4079518 3.4638958 15.324643 -0.9364766 -18.568398 -7.674712 -2.5247605 -0.6212293 0.88124406 -4.7829776 11.591564 2.888791 3.509341 -9.299019 -3.9980607 -1.3951383 6.494342 4.031748 -6.951474 8.445867 6.874709 8.979883 2.2253497 -21.085909 -7.984289 3.6537786 -7.541177 -9.344921 2.0016606 -4.07765 5.400277 -5.2211647 9.015633 7.006739 15.287489 -4.521048 -0.8516322 -0.3507724 3.680622 2.0100327 19.26819 18.758112 -4.245414 -10.022445 10.541431 8.299481 -2.121793 -4.229981 3.3241594 0.10750324 14.811788 -11.512444 -6.3161206 -3.7908714 16.478535 4.566607 10.068007 -8.266831 23.326342 -3.3021326 6.4775276 -22.317663 -2.978269 -4.281344 11.091423 6.647621	Alpha-L-FucpNAc-(1->3)-alpha-D-GalpNAc-(1->4)-alpha-D-GalpO[CH2]5NH2 is a linear trisaccharide derivative consisting of N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and alpha-D-galactosyl residues linked sequentially (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a glycoside and a trisaccharide derivative.
91846589	-4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824719 -6.486122 -11.610266 6.0927653 6.2101192 -3.7564156 6.811029 -12.336334 -29.572002 14.314035 -7.3989763 -20.366785 -15.047812 -6.9445653 -10.333954 2.3519666 4.6397567 8.083134 1.7963483 -8.537881 3.5201423 -3.1664488 4.0995336 11.654039 20.687265 1.2367092 -7.1271267 13.269583 4.091503 0.8342877 -13.337427 6.024906 -2.0362947 1.4981009 -4.4986415 -0.004717365 -1.0769062 9.974668 -1.8856939 27.35718 9.783368 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.751749 13.490626 -4.5840907 -3.7552876 6.670477 -9.294312 2.6850896 6.658256 -8.997618 0.89066756 6.9024305 4.955562 -0.9974687 -9.1459675 1.5526876 6.1811037 -14.957155 4.7476964 -0.79038644 -8.881933 -22.732826 13.487685 -0.31028906 2.82367 -13.293353 -9.887864 -8.037346 4.248758 7.9410944 -3.8129115 11.709257 3.6441555 11.226466 -3.7008882 -1.9309232 0.49266806 -0.3122953 6.4427857 -2.9663703 -5.651946 11.8098545 3.638749 -0.53201485 -4.781621 12.958441 -0.95787597 -18.37681 -1.1677315 11.12453 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159353 3.939273 -2.3972685 18.635489 -12.817227 -5.1573186 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289059 -4.9064927 9.729334 -24.354025 21.824532 11.183571 -15.604641 11.257681 0.54571223 7.1940475 -17.730225 22.747013 26.900904 5.0258827 5.823395 -4.6629076 22.806746 17.912113 -10.264705 -0.6671397 4.7250714 6.9360757 28.84797 -11.631448 -9.880374 21.756613 -16.686739 2.357654 10.4593525 5.33724 -13.343934 6.094295 1.1107395 6.141402 24.185478 13.328827 26.62755 -5.800734 -24.88982 0.7342708 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.674989 -15.675987 0.2712825 10.221562 14.771436 11.504003 -2.3691034 -4.4036617 -0.15077205 18.951862 18.426796 -4.70821 -3.5937338 -13.192572 2.7359288 -12.779518 1.0429626 1.383408 -4.3403487 3.0244102 -10.050365 5.0189414 -0.65269923 9.544186 6.772223 3.7284 8.288073 0.8703672 9.529584 3.0175486 1.7790236 3.1550965 3.2426012 0.3147775 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.606561 0.89843655 -0.24386126 10.032388 2.6191208 -3.2796803 -8.916223 -4.641253 -6.2198734 11.32622 -3.8611224 -0.17291829 6.806307 -7.0902934 -2.4803095 0.62697023 -2.4734063 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40473992 -4.2765675 10.449598 2.8601084 2.405508 -8.785033 -4.2295365 -2.2563267 5.1177063 4.6394486 -8.071118 7.3378763 7.558364 10.061699 0.7078283 -18.551647 -7.8686614 4.46424 -8.240436 -9.28871 2.9734 -2.1146424 2.4004793 -5.0265994 9.004823 8.400123 14.218525 -3.7329233 1.51759 0.63512284 2.4410276 2.2608433 19.47732 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350577 -2.4357896 3.9907255 0.69037354 13.142958 -12.096896 -7.104081 -4.1059217 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556313 5.5166593	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide.
25257394	-3.0156384 5.680421 3.5641904 -0.651453 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084927 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373111 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.6094607 6.555418 -1.2270783 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769293 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.0960956 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.7920923 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169586 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135213 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.024249 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.6317581 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.4117332 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298003 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615678 8.7298975 -7.987284 -4.9175014 -3.1102662 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	Beta-D-GalpNAc-(1->4)-beta-D-Glcp is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-glucose and a N-acetyl-beta-D-galactosamine.
71464589	-0.6591361 4.640371 -0.8021636 -8.277483 -2.436299 -10.024787 -0.064292595 3.344812 -4.775459 0.78317714 3.9103394 -9.80236 0.54935956 -3.0122294 -2.627093 -4.8878975 -0.48730898 -1.6739274 -8.965932 5.4990463 -7.949063 -6.9881525 -1.760329 -7.8107567 -3.8734882 2.0264313 4.4757776 4.340007 -4.561065 -7.8018456 0.07216936 -4.727406 0.2665119 8.63469 3.776542 6.046927 -2.1765864 6.0638065 1.0471374 10.644699 -3.5417342 0.88545537 -2.5141885 -1.6099807 -10.601781 -0.32920265 -0.251823 2.9438443 -3.0416055 7.796302 6.1219153 3.6375053 0.34459826 6.285842 5.1082287 0.08097285 4.2072115 1.7969099 -0.19218177 -3.4935894 -0.24307913 -7.067398 7.5482244 7.361861 -6.3061485 4.355443 6.6860223 3.626884 0.89763016 1.037278 1.4310813 6.3121996 -8.080503 -0.6036894 -3.7373104 -1.313297 -5.1406755 0.34780425 1.010032 6.717174 -8.231937 -4.9978495 -3.2006373 7.3778763 5.977096 -5.1005287 -1.2094913 5.351374 6.818228 -0.17069416 -1.1683449 1.1029077 -1.2300158 5.3889737 -0.5972205 3.4404392 1.0009396 -0.61153734 -4.4226856 1.2219117 3.104686 1.081784 -4.8127236 -5.4020076 -1.6052248 -3.13477 -4.6473236 0.90384203 -2.134779 6.0816975 -5.5301833 -4.827002 -8.012764 0.73276913 0.5334673 -1.8890883 2.9216037 7.221642 2.693597 6.5728164 2.9888794 -0.059181843 -5.6689796 -1.6282353 3.8750832 -6.380718 10.622826 10.808434 -2.093916 1.4104091 10.729389 1.1223834 -6.965825 6.3386955 7.084908 -2.1815963 -2.5006354 0.2016181 15.382302 -0.8590939 -2.5082483 -2.7174966 0.39360368 6.418041 10.018917 -12.421445 -3.1582074 5.02065 -5.14641 0.84694844 1.1491876 -1.5244333 -7.688825 3.2265403 0.049515054 0.32168832 8.439376 5.4065676 8.719801 -3.355381 -11.05052 0.8260059 -3.1015074 -6.8177195 1.8907982 -7.584757 12.93403 4.734918 -5.5864253 1.220467 -1.7447182 6.954285 3.1236136 2.4934044 -2.0381408 -2.518864 13.969554 10.787879 -10.168816 -13.061991 6.3099904 -3.1379738 -6.877997 4.5175724 7.620694 3.928519 -4.579315 1.4832398 4.991697 6.8614407 8.52506 7.962956 3.1374958 -5.272904 -1.7806907 1.0829101 5.462452 3.9648318 2.4091904 -2.9138212 -6.3305297 -2.3504539 2.3995628 6.1412044 -1.9131119 -2.7182996 5.9958987 3.218626 5.694379 5.043191 2.6691911 0.90472853 1.6769862 -1.7474508 5.0017014 2.6383052 -8.4468 -2.0568821 5.9117374 0.44533885 -1.0919633 4.644497 -6.053872 5.5994086 -11.7603445 1.563277 -3.697341 4.8767743 -7.78676 5.4664397 1.4038785 3.2737832 -8.138867 -4.682782 3.7773843 3.1158614 5.9954176 -0.42705584 -3.1785815 -0.31664568 2.3588252 1.8232812 0.072283655 -0.7122327 2.7205942 -5.42758 -1.2000827 -1.8617678 -6.329687 0.9792073 8.777769 3.069635 -2.9706817 3.7356193 -3.201594 -0.114428796 8.33617 -2.6343365 1.6814274 -0.67413783 1.8544841 -7.3039546 -1.5921338 -0.2793066 1.5406208 2.4265635 4.5340796 2.1114604 6.764902 -5.020517 -2.396615 -0.20289996 3.9562204 4.5358267 6.838783 -0.9300715 -2.4784718 -0.24384075 -2.6194756 -2.40368 -6.971003 2.080422 1.8715991 3.0252683 7.5026503 -0.22700478 1.2665638 1.3164814 4.4450107 -2.1676447 12.1565695 -2.8608403 6.209981 -5.803456 -3.0564106 -8.989693 0.38391736 -0.29591885 5.8385153 4.386922	Glu-Asp-Ile is a tripeptide composed of L-glutamic acid, L-aspartic acid and L-isoleucine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-aspartic acid and a L-isoleucine.
71768168	4.8842435 8.222384 3.7214055 -13.086589 2.3636026 -7.8629007 -6.463488 8.71461 -9.190954 6.469865 11.807053 -12.324842 3.4488294 -5.449823 -3.028122 -7.174102 -1.4614408 10.901524 -16.606049 -2.1155143 -7.687482 -4.742285 1.4875916 -22.224768 -5.0826726 11.26511 0.42386317 17.142311 -10.502836 -9.657188 2.3537757 -8.741584 -3.5189571 9.6619835 13.360614 9.819687 -8.445506 24.618538 -3.0159671 10.785713 -3.74194 -14.406149 -1.9959638 -6.551076 -17.124262 -0.53641784 -4.1628156 5.989546 -1.2877585 11.838588 13.636482 6.4425387 10.253567 9.3469925 8.297021 -13.470815 2.2471051 -2.8305736 0.22574386 -6.0467005 -3.5723724 -18.330788 1.4090785 22.905334 10.029715 2.0921097 0.35424158 -4.3567123 8.547076 -3.4060295 0.06783892 -2.5066247 -8.932048 10.776464 -4.4542365 1.9118875 -3.947274 12.007145 3.7467718 3.420077 -12.517134 -2.3292165 0.78457344 12.585467 3.9190195 -0.9048259 5.990482 6.082347 23.561499 -11.856944 4.247165 10.482599 10.670844 -2.2774124 -0.1637024 -2.537608 4.5070553 -1.2009858 11.133588 12.450797 10.133976 7.313542 -8.653451 -1.8199246 -16.830847 9.05898 3.558082 0.06148085 5.771784 17.418552 -8.22893 8.738166 -16.471647 -3.0014665 2.5460355 -0.06552905 -4.810223 7.54239 10.961655 16.615086 20.599937 5.5880075 -9.253928 -1.6970639 8.160371 -29.32455 14.720099 20.73439 2.4632564 13.676619 20.86021 -13.118129 -8.199356 9.501188 13.523643 -3.6534343 6.872782 6.26872 24.231201 1.7783405 -12.696557 1.494897 -0.4260513 7.563648 19.646873 -28.875372 -8.478769 20.015335 -15.535237 1.8622187 4.616081 0.96726996 -12.143747 5.150575 -8.716714 6.752459 9.954419 19.308807 27.625467 -2.723913 -19.565836 4.037898 -10.045255 -13.932611 13.957962 1.7080027 10.694994 17.575836 -10.678625 14.27308 9.667859 16.334194 -2.9442847 2.6611996 -4.8981214 -1.8592983 25.00595 9.463392 -21.864546 -22.556812 2.1027362 3.117182 -9.035794 2.398836 11.739133 8.577846 -4.3100214 2.3776324 9.086042 14.926306 3.4496176 23.671932 -3.8153086 -1.1110656 0.35284764 1.5216367 3.4076118 12.359045 9.133842 4.243335 -13.088463 -1.0524321 5.458281 6.7720327 3.7401078 -12.644683 1.7639847 0.30135113 -0.038661174 1.9460267 -9.595665 -2.561754 9.463982 -17.613012 0.29789475 -1.1062461 -10.82026 -3.83312 16.890627 -4.910789 -5.840134 12.697818 -10.744657 9.070227 -32.87419 5.1048427 -9.345764 1.0148098 -11.268293 12.572065 2.5371995 4.870944 -9.434605 -10.172648 2.559113 2.2915637 21.353228 -0.108798206 -9.434492 0.28896976 -1.016737 -3.5111907 6.345849 -4.9791713 5.0887113 5.981348 4.85071 -3.5304663 -7.056088 14.810696 10.448804 -2.051079 -1.679841 1.9042932 3.0751994 -5.622709 10.81724 -13.9379425 -11.157975 -7.050025 3.9980466 -10.019755 -0.986603 -8.662002 10.991095 -0.1180128 0.25963917 -10.29751 13.190336 -6.5724025 -9.479545 -7.681396 3.1657243 5.206153 2.24544 21.370453 -7.729837 -8.822595 13.770118 -6.696449 -9.776525 -1.1974428 -6.555674 -4.2162695 15.893923 8.666167 3.9697237 -4.661229 11.42659 10.66359 14.598642 5.172994 12.184251 -1.3401465 8.72602 -13.550844 8.962183 -0.5390713 6.1568985 9.611376	1-palmityl-2-acetyl-3-oleoyl-sn-glycerol is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and oleoyl. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and an oleic acid.
5310966	0.73722064 5.231077 -2.5384855 -1.8344381 0.47531503 -2.6475866 -6.5673423 1.7776917 -1.5899296 3.5532131 4.542529 -5.6317115 -0.38731876 7.234126 2.72882 2.0682833 3.8192132 1.3035502 -6.1819844 4.7093983 -5.17632 -0.5131685 -2.217863 -5.0566716 -2.8774529 1.5870949 -0.72331345 5.7067814 -0.5760236 -1.6234109 1.2627827 1.7498109 3.627584 5.0520067 2.8208513 0.20856954 1.1952391 2.3618503 0.32639897 -2.4906793 -2.6656456 1.7425007 1.803637 -0.50538576 0.4707399 -2.5738978 4.978836 -3.0212946 0.08167736 2.7435637 2.9429965 -2.6918597 3.252295 1.8182772 0.30977917 1.0731294 -1.7602198 0.34363443 -4.318983 -0.13867706 -1.1918423 -0.009372115 -1.2459571 4.2384553 -2.2859395 -2.3445053 -1.431304 2.381494 -0.23158748 0.23590583 -1.4628358 3.1713586 -2.0958056 -2.3959277 -0.93154985 0.17614612 -4.923002 5.9169216 5.8029394 4.0139465 0.88625526 -1.9633802 2.65204 2.404303 -1.0671129 -0.8327221 1.4237918 -2.6940107 6.2330985 -4.1323643 -2.0087917 -4.4125357 -2.1025314 0.24152327 -0.99755937 1.4395701 -1.2956215 -0.36398578 -3.245882 -1.5044801 -0.7909969 -5.383006 -5.0977707 -2.2451186 6.326209 0.11881745 -1.8055617 -3.142596 -1.7435114 4.5102396 -2.0335164 -2.2836952 -0.41930863 -2.720593 6.596772 -6.707972 1.7183127 2.0731 4.8250885 4.6015186 2.527955 -1.118753 -6.713248 -1.6714388 8.217515 -4.8884134 8.484651 2.2378757 -0.63910156 1.5987896 1.2109853 1.212648 -7.6224732 2.0721602 8.748638 3.510926 0.9749767 -3.4291425 2.296274 6.558463 -2.0826654 -1.2424 0.9137827 4.459642 3.7874439 -2.771883 -2.3270454 2.4388466 -7.0635877 2.89425 3.7490387 0.3093253 -8.261528 -0.8670222 -0.07732065 -2.94976 4.6175804 1.0098765 1.48055 -6.663594 -1.8213307 -0.95237744 -6.163577 -0.3424212 -0.07182038 -4.327814 7.0176306 1.9244796 -0.29026464 -2.4858859 -3.6267564 -4.6120887 5.6555114 -2.922731 2.2274055 -2.7103648 -1.014563 0.99264663 0.09899224 4.198648 2.6001503 -0.2594608 -1.2596519 -1.352675 6.0531745 -2.647368 -2.23149 0.81182903 -1.3387576 -0.68571067 8.316902 -1.0912333 -1.1556635 -2.5694914 -3.63856 -0.89629877 -0.46181118 -2.3304894 -0.04392719 -0.61536884 5.530601 -3.2210438 1.93724 2.1357818 0.08454399 3.6523674 -1.2283955 -1.121141 3.4881442 4.0481973 0.6635534 6.182433 2.317043 3.8655212 5.288874 4.3249407 0.693879 0.28770912 -3.9359984 -1.4979173 3.806193 -10.2735615 -4.611675 -3.7129292 -4.191551 -1.653919 3.882553 -4.782837 1.5482824 -3.0141878 -1.5502561 4.8228507 3.3714828 -2.928056 -0.64151 4.0459447 -0.33011734 1.9588444 2.2950485 -0.96080995 1.0288529 -7.9065537 -4.571424 1.1718116 -1.6613408 -1.6102281 3.9054215 1.9254948 -1.9610265 -1.0022988 3.4232247 3.4748137 3.9917715 -0.25197965 -3.2164755 2.4409316 4.405962 -7.6246414 -0.12150659 -4.1296134 -3.2628012 -1.4759021 -5.25751 4.15429 -8.413841 -0.5554859 -2.442775 -0.36798784 1.9339137 4.039841 0.17221056 -0.31888613 1.0774895 5.366021 9.932009 -5.416975 2.7885122 1.0527052 -1.8299848 -1.9249035 -4.823808 -6.1638546 -1.8167557 3.8804822 1.8786927 -5.320987 0.25630483 -2.727975 3.2213933 -2.7277706 0.25852883 -0.45319885 5.743254 -1.1045995 1.104478 -3.606269 1.320387 -0.6647402 -0.29621297 2.4602597	Varenicline is an organic heterotetracyclic compound that acts as a partial agonist for nicotinic cholinergic receptors and is used (in the form of its tartate salt) as an aid to giving up smoking. It has a role as a nicotinic acetylcholine receptor agonist and a serotonergic agonist. It is a secondary amino compound, an organic heterotetracyclic compound and a bridged compound. It is a conjugate base of a varenicline(1+).
136165272	-1.8471882 5.0308604 -3.6859934 0.27379993 2.7045333 -5.432302 -5.1097345 3.815176 0.37414736 1.9137274 2.3884282 -6.1270475 0.42989308 4.784768 1.7413068 -1.5028875 1.2720464 0.73357636 -10.788278 2.927757 -2.5450063 -2.188133 -2.0792592 -3.6842482 -0.6903879 -0.24464579 -0.670679 3.170706 -1.4361852 -4.266021 -0.6647049 -0.6613966 2.4468865 4.3461447 4.097165 2.5598452 -0.18732604 2.205197 1.1296526 -0.91498244 0.42420608 0.26133704 -3.1379573 -3.0552263 -3.1848829 -0.5959221 1.8528826 0.15513559 -0.15960544 2.2869446 2.9077446 -0.9325412 1.2173883 2.5064554 -0.77532786 -3.2933605 -0.5694908 -5.1725144 -3.6515038 -2.5746129 -0.9007199 1.7323142 1.803783 -0.1568176 -3.7077453 1.0918125 -0.50574696 4.453704 -1.7041347 1.9656508 1.3697109 2.2098048 -5.1001883 -2.3094742 -2.548802 -0.098694995 -3.6077726 2.5961185 4.8451605 7.073547 -0.17576113 -3.4336934 -0.29632366 4.350621 -1.6780363 0.28226802 2.0969539 1.1645101 1.5662181 -2.147457 -2.6968942 -1.2250178 -0.53054947 1.175002 -1.1853125 0.8444778 -0.039994363 -2.6298816 -2.8307145 0.33761436 -1.3557001 -1.0991179 -4.7057133 -0.4383014 5.4297543 -1.7503735 4.20298 -1.4622412 -0.63792914 2.4669788 -2.0115306 -2.6394198 -2.9846156 -1.6025482 7.2768087 -2.4889543 4.9928737 1.1230468 1.5920304 6.0555105 3.3518908 -2.853018 -5.805147 -0.8187362 3.4691617 -2.226679 7.3315873 2.1484227 0.6401045 4.60574 6.2776794 -1.2768762 -5.8683257 4.166998 7.1588097 0.251922 -0.22937559 -2.281274 4.361442 7.7351384 -0.34965312 -4.245881 0.82762533 4.6821375 5.94952 -0.51400876 -1.8315748 4.243537 -6.2909546 1.0334451 4.3319793 1.9055554 -9.048823 -0.9708623 -1.4919301 -1.1237826 6.8518577 0.035178117 1.0940963 -6.286699 -0.4279338 -0.583543 -4.2920623 -2.5511675 4.5837092 -6.2111526 6.0421505 3.138024 -1.0217047 -1.7763661 -2.6718988 -2.2247965 4.465495 -3.4472485 3.455597 -1.2285682 1.7691863 0.61704916 0.3983552 -0.3195282 3.8228872 -2.6141872 -0.4856426 -2.7997391 5.876435 -3.3971136 -3.265271 1.6432922 1.1894153 -1.2716728 8.789457 1.3240879 -1.66718 -0.55655366 -5.8540344 1.3507597 1.1701887 -1.5360754 -1.1220788 -1.9692503 1.8065281 -7.049535 2.0920548 1.8300112 0.35369545 2.3830202 1.9172598 -2.3021224 4.232568 2.3994863 -0.9988006 7.236715 2.5756426 3.1269004 6.451057 2.7677085 0.21641241 3.6855624 -3.3872468 -1.6189053 0.49748793 -8.81658 -3.1236336 -1.6799629 -6.3179193 -1.464816 1.2669729 -6.164262 1.9961803 -3.0958862 -2.1294534 4.2027845 -2.1685305 -0.21780503 -1.1734905 1.310691 2.5104983 -0.32616395 3.4034014 -0.17489251 3.4463236 -4.5728264 -3.528089 0.22919579 -0.5653035 -2.472396 3.782023 0.6440904 0.94593954 2.9263985 4.7188396 1.1811813 1.2996708 3.0306 -2.7016985 3.2096777 1.9727379 -7.670204 2.254813 -3.6392493 -0.489977 -3.2427483 -4.3868837 2.1336336 -2.995143 0.8823714 1.1569585 2.6594088 1.3593537 1.5253649 0.24062979 1.3572831 0.81613946 4.2505417 4.5872655 -2.1237926 4.2226744 0.4820078 -0.69692856 -2.457998 -0.82351625 -4.568759 -1.9106922 1.0691 2.158615 -4.5316043 0.45267406 0.55397284 2.038725 -3.410575 1.1882749 -1.643314 3.7104475 -1.9127334 -0.13521643 -2.906875 0.8554667 1.4494898 0.9305799 2.1131704	7-formamidino-7-deazaguanine is a pyrrolopyrimidine that is 7-deazaguanine bearing a carboxamidine substituent at the 7 position. It is a pyrrolopyrimidine and a carboxamidine. It derives from a 7-carboxy-7-deazaguanine. It is a conjugate base of a 7-formamidino-7-deazaguanine(1+).
135398621	0.6775401 15.44419 -0.44362524 1.2265433 3.107965 -21.219337 -0.4121657 8.398974 14.451093 4.4670663 4.539692 -10.777008 -6.8923163 16.997663 4.2661457 -2.8897614 6.472077 -3.1814244 -29.614037 12.18837 -11.194924 -15.305032 -14.989815 -4.5378027 -12.510722 1.2435911 -2.1813488 9.620637 0.2774343 -8.929188 2.0184247 1.3925072 5.472956 9.7297325 19.66383 1.992374 0.31585485 8.914208 0.8147571 -5.501399 -8.384183 5.5283465 -4.3789244 -5.776168 -9.353812 -0.41784912 3.668454 2.9622366 1.5445567 10.501251 13.396346 -4.882585 8.439544 5.988999 13.352482 -3.3194442 -3.7854452 -0.76166415 -9.070313 -5.349726 2.730874 -4.820514 5.034486 8.093559 -7.474452 0.6546699 3.5643826 7.179885 2.4246125 -1.9906739 1.6802989 4.3880377 -15.40354 4.0040073 0.24902357 -1.5545561 -15.956509 13.425196 4.1208158 6.0861845 -6.307851 -9.350851 0.7283767 4.7802267 -0.85809606 -1.085331 12.52038 3.491125 9.435958 -9.531576 -3.7459106 -2.7831855 3.3525038 0.5265026 -6.3156557 -0.6808849 10.534709 -0.1651296 3.2895336 -2.4392817 6.8812537 1.0646789 -15.186308 -0.28036138 8.964712 -0.5159512 4.5886555 -0.28811067 2.5375345 10.336535 -11.441367 -0.7372995 -1.6459483 -3.3795776 17.57059 -5.6633415 -1.0424612 0.45507047 14.105046 8.669943 12.486262 -0.33865815 -22.62007 -2.8397975 9.843003 -16.667116 23.414574 8.809561 -7.12711 13.580841 4.987523 4.3666162 -16.344643 15.017976 27.937239 3.5642378 11.109555 -0.42969844 17.008755 18.17212 -0.5816282 -4.623666 1.8212569 9.279429 21.87464 -6.297444 -6.3518877 20.700418 -17.495802 1.0529624 14.06537 3.038634 -23.970266 1.0856904 -3.6665595 4.5786114 20.667547 11.640322 14.811538 -10.06049 -9.970334 1.2456712 -18.874125 -3.0663042 5.6400266 -9.962976 29.809196 8.04057 -10.008812 -4.236677 7.058601 6.971318 12.063718 -6.9601126 -0.2593666 -3.4337873 13.311176 5.6300793 5.81035 5.6915803 -7.57766 -0.19870198 -6.309108 -4.1868105 8.450577 -6.1243505 1.485653 -4.798406 2.3307662 -6.960594 11.998266 5.6332474 3.3111367 0.39561224 -3.722593 6.8541336 1.3074143 -5.694124 -4.1432376 -0.27622366 -1.9757961 -8.026089 8.596423 13.912408 6.925231 5.5940437 0.2051333 -5.5964074 7.3167586 9.583534 5.262367 3.3815863 -3.4324236 5.5715065 -1.9886692 9.527584 2.0442998 6.9163284 4.401634 -4.857154 -4.362776 -16.126045 -4.2212234 5.5637054 -7.2049794 -12.479028 -6.462928 -4.810053 5.3088446 -4.6012135 -0.84247893 6.936508 1.5667163 1.4471093 -4.930993 -0.6181187 13.056345 -2.277291 -4.7675967 -5.7587004 -0.2421295 -7.2325406 -5.9277706 -2.152834 9.196355 -1.2518107 2.1496387 -6.0911827 0.011002004 -4.442281 8.172122 5.170057 0.48011822 5.114801 2.9786804 10.979325 -0.6447303 -17.805439 -5.1487823 1.1958718 -7.234986 -4.4461074 -3.2435455 2.2493186 0.64547336 -3.6762416 5.123551 2.312664 3.9473984 -0.23375937 2.5950773 4.501109 4.8058176 -4.4721384 16.700636 8.55927 2.4411216 -9.474138 2.282028 4.0326004 2.3009596 -8.657097 -3.0331125 1.8779368 7.0696306 -12.427972 -4.1606064 -7.031172 8.250506 -2.1800337 1.2818128 -6.8400946 15.588478 -5.439229 1.8578675 -11.690108 -3.8247705 -0.023890905 1.9516171 5.2857018	GDP-4-dehydro-6-deoxy-alpha-D-mannose is a GDP-sugar having 4-dehydro-6-deoxy-alpha-D-mannose as the sugar portion. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a GDP-alpha-D-mannose. It is a conjugate acid of a GDP-4-dehydro-6-deoxy-alpha-D-mannose(2-).
86289800	1.4191928 2.7731621 1.6177495 -5.2054305 0.16922164 -4.1031137 -1.9958569 3.4582696 -3.8916955 3.4035661 4.620782 -5.6684484 1.1895275 -1.5493494 -0.2954881 -2.6049073 0.39249763 3.507354 -6.798413 0.8489664 -3.0034738 -2.9780881 -0.31388262 -9.960815 -2.479153 5.1605415 1.4518102 7.5815344 -4.101509 -4.06221 0.19116548 -2.9814806 -0.31122458 4.235124 6.358141 4.6631527 -2.7991118 9.242905 -1.2822926 4.7680874 -1.417693 -5.5102158 -0.41434604 -1.0696986 -6.2398868 1.1910884 -1.5519422 1.9963479 -0.8893402 4.3001695 4.304654 2.6263006 3.3001833 3.4368513 2.3766458 -4.5465126 -0.010275319 0.65721226 1.1595613 -2.779699 -0.9692497 -6.116874 0.5504503 7.926063 2.7367568 0.3261101 -0.11440204 -0.08338687 2.5836895 -3.1435847 1.3899094 -0.7104791 -3.2934637 3.2735085 -1.9192206 -0.34483305 -2.0018618 5.2366843 1.8761089 1.4562967 -4.6603136 -1.7659998 0.08196778 4.886978 1.5668205 -0.5496459 -0.2043863 1.5281751 7.720373 -3.8989654 1.3191466 3.4069738 4.775936 -0.44491628 -0.019549519 -1.5609394 0.27205527 -0.79697967 1.7068995 4.7727056 3.7015283 2.5023015 -4.2454944 -0.91684383 -5.089151 3.8263776 0.6804472 1.7052454 3.3587074 5.2686477 -2.978654 3.4591901 -6.1396723 -2.805304 1.7090409 -1.636268 -2.1274462 4.1840367 3.6816068 7.753135 8.07103 2.2977734 -3.133385 -0.55471164 2.8764093 -9.796835 5.2482443 7.476888 -1.4954354 4.120551 6.4293947 -5.353957 -3.7856493 2.7522209 5.1738873 -1.4236984 3.2240455 0.8966127 10.196343 0.88861257 -4.3415527 1.4818434 0.93502814 3.4598017 7.4557695 -11.157715 -4.9241266 7.777296 -5.523179 0.8276262 1.8317966 -0.93436164 -4.458266 2.1307452 -2.525726 2.8911195 3.8203158 6.6152678 10.467139 -1.0172137 -7.4238544 1.9185058 -2.763059 -4.719974 5.0795536 0.72653466 4.6818213 7.2889514 -3.0330224 4.3998013 2.339405 6.0483327 -0.2953591 0.8396343 -1.9871832 -0.18765771 9.200088 3.416021 -7.898284 -7.5222054 0.8300463 -0.61328954 -4.5725393 0.61414456 4.590623 2.9353163 -1.8624961 -0.08910826 2.7893412 5.005639 2.7150152 8.289524 -1.0514076 0.14323151 0.042822875 2.9584904 2.6882176 3.5606844 4.027261 1.3439734 -4.3569617 -0.07962844 2.7288382 3.0211067 0.99918413 -5.6836343 1.1193874 -1.1099043 0.88877636 -0.41138583 -2.5672588 0.6632336 3.763386 -6.7872686 1.6638086 -1.9472736 -4.387643 -1.9521258 5.9329934 -2.9432623 -2.2076595 5.066433 -4.637632 4.0531564 -11.256488 2.0976317 -4.152112 1.353836 -3.2074945 4.930483 0.3259579 1.7348981 -3.4402266 -2.174517 -0.53009236 -0.76056147 6.757311 -0.3617976 -4.3833017 -0.22119935 -1.4431022 -2.6220884 1.1579803 -1.6019337 2.2225313 2.8090343 0.8146204 -1.5006645 -3.2868874 5.324512 5.1006207 -0.37928158 -0.9968607 2.0466294 1.200206 -2.998438 5.1218457 -5.60636 -4.8058763 -3.4310894 0.39872625 -4.729087 -1.0796906 -2.738574 2.4810736 0.40497568 3.480566 -3.9928715 4.8548775 -2.6106086 -3.9298537 -2.1414537 1.1105254 2.4322822 0.2803671 8.502403 -2.7119799 -2.6523085 3.8495345 -3.1304793 -4.92527 0.9579296 -1.5893531 -2.1362717 4.9436603 2.1365044 0.927752 -0.65284514 4.5929885 5.0209684 4.68222 0.6597469 3.093928 -0.19399351 1.965011 -4.3154793 3.6669872 -0.2659584 3.837535 3.944412	(2E)-14-hydroxytetradec-2-enoic acid is an omega-hydroxy fatty acid that is trans-2-tetradecenoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-tetradecenoic acid.
91972215	-6.385569 13.917495 7.56307 -1.2000874 1.4375887 -40.299305 4.9836707 -1.5326943 24.514532 8.859755 -1.0855452 -9.782886 -19.495478 13.053072 10.486204 -4.916089 11.110311 -18.151518 -48.56968 22.644028 -11.897887 -31.913462 -22.618626 -9.959569 -18.353249 4.8396926 5.311908 12.472219 3.5918767 -13.109547 4.9841895 -3.7616553 6.1485147 18.083458 34.488407 0.5935533 -10.250064 20.803366 4.910212 0.48182368 -22.187323 8.818387 -3.8362432 2.0766141 -6.409304 -0.5639359 -1.8685938 13.796896 -1.9003898 42.940502 14.813665 -6.323515 20.694399 2.7206514 32.085407 0.72564393 -8.025907 20.369865 -7.390644 -4.0138426 9.396928 -14.690205 2.4920175 11.210072 -13.079043 0.43408906 9.523197 8.540321 -1.430007 -15.691813 1.7461728 9.245942 -22.366081 9.080017 0.10762626 -13.369078 -35.351734 22.556303 -1.4985306 5.365311 -20.661238 -14.830707 -11.099526 6.3736987 11.547092 -5.2741704 18.13869 4.8692822 16.297176 -7.0455837 -3.4068887 -0.28236252 -0.522527 7.963774 -4.2297573 -9.220408 18.052402 5.8420973 0.84578675 -7.8993964 19.890644 -2.2576792 -27.871805 -1.1526222 18.946207 8.335436 -2.982025 2.093202 3.2269034 10.777516 -15.63681 12.4533415 7.2683372 -3.9208086 29.520018 -19.623848 -8.060395 11.253776 20.99049 15.984062 18.645512 6.71706 -22.497683 -7.8872943 13.654959 -39.984497 33.817974 16.429043 -25.687227 17.038845 -0.05648869 9.120836 -26.152197 34.052586 43.20226 8.939766 10.147717 -7.0989203 32.167267 28.249336 -16.09202 -0.5900334 6.8606577 8.850657 44.425858 -15.622218 -15.797739 33.13449 -26.0253 3.978748 17.609955 8.410407 -19.794607 8.808913 0.015339747 11.038455 37.16366 19.88535 40.214256 -9.665086 -37.781845 2.449233 -17.862526 -1.3197999 12.002955 -5.387732 56.334877 16.491848 -22.799408 -0.21352619 16.844349 23.348131 16.477589 -3.9351552 -6.472547 0.969445 26.752083 26.250492 -6.6794724 -4.1667547 -21.735418 4.435161 -20.416801 0.6231776 2.2064064 -7.631199 5.2419443 -16.065712 6.796893 -2.0300264 13.985459 10.874421 5.662186 13.251974 2.5111792 14.304789 3.677988 2.2399175 4.6797123 4.699084 1.067985 -3.4582324 11.068914 27.561798 10.231212 -1.9436973 -4.4468074 1.3494585 -1.0236893 15.810836 4.3830113 -5.6544995 -15.251723 -7.9486585 -10.605772 17.613197 -4.4674754 0.45496947 9.634197 -12.012489 -4.27341 -1.2511089 -1.9022543 19.208942 -8.481644 -19.25818 -19.87557 6.5074153 9.021508 9.984459 0.04132746 4.991737 5.1027737 2.742354 -4.9795704 3.0561814 21.643263 -1.7766154 -28.24175 -12.974581 -6.5408154 -2.5347378 -1.6119709 -5.22545 17.22121 4.8566403 3.7347772 -14.683672 -5.3538623 -4.998241 7.2907043 7.052609 -12.779345 12.474954 12.819707 17.49237 0.49000484 -29.54906 -12.888562 8.047229 -14.669268 -12.341054 4.4702406 -2.7947211 4.068747 -7.8375087 14.331956 11.398085 20.600052 -4.323755 1.9618208 0.6194415 3.0707858 2.1339452 30.39178 28.044802 -3.697046 -13.591467 15.126648 13.646479 0.086891115 -5.806608 5.210615 1.231674 19.670385 -18.171011 -11.883727 -8.383867 24.697197 7.0123496 10.453175 -12.975156 35.55387 -3.7837021 8.551011 -30.771513 -5.4798603 -7.82717 16.631517 8.039828	Alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6), to the beta-D-galactose residue of which is also linked (1->2) an alpha-L-fucose residue. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
441833	4.6524744 3.7233653 0.9789696 -2.9721715 -10.963283 -6.636666 -2.5478768 0.87192273 4.1540747 13.709638 8.1169405 -6.5743537 -3.0377195 13.356845 4.0181065 2.365585 18.657402 -3.1370873 -16.265535 4.6023655 -7.171534 -16.665857 -7.698185 -4.203263 -11.103344 1.6305168 2.912833 19.684357 -3.0194354 -6.975967 0.7267948 0.37024093 0.33079186 11.062749 12.221262 3.861719 0.8938967 6.8498654 -8.20687 3.0273404 -7.3389864 3.1198845 13.871755 -5.1513906 -3.6438797 0.21476252 3.882675 -0.4950155 -4.102644 7.126574 7.3620515 -5.4947095 7.7458954 -0.12426481 3.2983465 13.310744 0.24110878 8.900898 -1.2756873 -4.5273895 10.9055605 -11.303205 -0.18566653 17.668259 -2.69475 -7.055524 6.2395267 4.3048406 1.9662173 -3.9272897 -5.6069365 3.609117 -11.301439 4.2555275 6.8347545 -1.9468567 -2.3006437 12.529221 6.324063 3.9329233 -4.011337 -1.3014162 1.8002607 9.18428 3.9170756 -7.7768116 8.012961 -2.4847162 14.17715 -3.180742 4.0861006 -3.2612903 -1.1030742 1.518804 -1.7661706 9.715676 2.2747715 6.03768 -4.399806 -1.331104 2.2605147 -5.223428 -6.986584 -0.5235566 7.7712517 4.9021616 -9.630665 -1.0274007 -0.91378176 12.260469 -12.212212 0.44081423 -0.038386792 -5.4780664 7.7784214 -4.538226 -3.4263122 -0.46791518 6.309096 9.301689 2.0454528 3.8442223 -6.2359433 -2.3695493 5.458742 -12.609853 7.9975986 8.007368 -6.334823 12.311876 2.7084131 0.47881114 -13.891448 2.0317278 12.724049 3.4990144 4.4568043 4.7702894 13.21262 7.45734 -10.7647705 -1.3947148 1.2248882 6.7829227 7.3109965 -13.811056 -10.250587 6.921844 -7.005493 1.4661851 -2.607685 -4.463678 -13.41863 7.563822 3.2545109 1.272486 6.003862 8.096071 10.130779 -4.465322 -4.3302507 3.9062173 -8.861134 -5.2624903 -12.045288 0.6660968 15.931057 6.2797813 -9.756423 -6.07023 3.7407954 11.078228 1.8946345 -1.5310597 -1.6623515 -4.972735 7.524667 12.176812 -5.3856373 3.3623405 -1.3674586 -0.25682592 -12.085975 0.9633316 6.2389383 -0.23922436 -5.4700317 3.2923832 1.6074641 1.6567618 7.8294487 7.3708925 5.4716396 -7.2719293 8.216313 7.7339177 8.808783 -3.0226178 1.5813712 4.6110992 2.007677 0.68300205 5.890138 7.936861 2.7022526 5.10951 4.5723443 -4.3377247 5.4340878 5.946266 6.833667 2.1819406 -7.2813687 -5.3279533 3.706063 3.3251188 -2.172876 -0.26577848 3.3090878 3.6019468 5.1377897 -6.5676484 -3.071294 2.0320508 -6.4844537 -11.378581 -3.436228 5.5738506 3.3906875 4.1815534 1.7393484 3.4715223 4.8645787 -2.2340744 1.3060805 2.131547 4.3865542 -0.40747172 -3.804884 -14.236048 -5.279528 2.500822 -4.1231947 1.5443769 -1.4894837 0.029113382 -2.4843018 3.412218 -6.212433 -5.145804 5.450495 5.60711 -1.6604328 6.253128 -2.3397405 5.420406 3.3043838 -4.5745907 1.1193602 3.7718565 -7.8740826 2.058323 -5.422043 -0.34488636 -2.4720037 -4.7766457 7.4588985 -2.6938682 7.0879765 -2.5475461 2.4980273 -1.8713095 -5.688045 8.863179 11.81991 -0.13039708 -6.5720415 2.9761865 -2.3000731 -5.9047008 -14.115652 -3.4147637 -6.1522474 0.9896332 3.3311582 -8.818222 -13.032312 -1.1139023 13.124052 7.809264 7.5174866 -3.0376408 20.897522 -0.06633058 -6.7422123 -18.00305 3.0502775 2.3070214 6.090244 7.4221387	Polypodine B is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid, a 5beta-hydroxy steroid, a tertiary alpha-hydroxy ketone and a phytoecdysteroid.
1242	0.1598788 4.903642 -2.272704 -1.5571414 -0.3004094 -4.987964 -5.481839 0.8472553 -3.481169 1.852979 5.115446 -4.3345823 0.8978246 7.768879 4.4087644 2.6244519 4.932521 1.5408968 -5.9140654 4.757059 -4.6957207 -1.3712914 -0.2452122 -6.0446978 0.9631702 1.2546246 -0.97512245 7.237501 -1.0528536 -0.7142543 -0.6191971 -0.6187168 4.1109996 3.9137204 0.5390305 1.9030641 1.7534807 1.2468692 -0.7356661 -1.541958 -3.962581 1.193539 2.7088141 -3.5732043 1.3861015 -2.786289 6.1538696 -3.7342632 0.2918354 3.8725631 3.9984972 -0.92458886 2.4234242 1.1581343 -1.9384644 1.9655176 -4.4711075 -1.5807287 -4.2294044 -0.15866995 -1.8039179 -0.21485364 -1.9500214 2.8413756 0.17231989 -1.0134735 -1.4463847 2.212424 -1.5169666 1.3123771 0.9383255 3.9187276 -0.60001975 -1.3508103 0.324947 -4.152524 -4.6177073 7.6299047 7.3712535 4.964812 2.6333334 -3.5142612 0.66161525 1.4483721 -0.020495474 -3.2185886 1.1567243 -4.1902175 9.7375145 -3.1845388 0.22206017 -6.432817 -2.0053337 1.1176236 -0.37403798 3.2225604 -1.6705759 -0.11583673 -5.907799 -0.8326204 0.47262466 -7.419386 -6.7388086 -2.246192 6.642547 0.6094203 -2.2311828 -4.337831 0.94196415 1.1401204 -2.468507 -3.5324163 -1.3348162 -1.570972 7.444778 -6.2759447 1.9093866 -0.437272 1.7375727 5.622508 1.7586234 0.44158933 -5.652541 -1.8617831 9.410853 -7.338606 5.106849 4.349269 -1.361094 2.535531 2.3020222 0.7760781 -8.742362 0.76444364 8.314144 5.3953285 -0.6450726 -3.8983674 1.6424936 5.690544 -3.4764743 -1.2720448 0.9409936 5.1360707 6.8593035 -4.486205 -1.9695396 1.2923611 -5.580509 3.1756015 5.77026 -3.5608058 -11.161219 0.94379133 -2.1216536 0.22130275 5.390958 -0.3930136 -0.47005627 -7.702078 -2.0759935 -0.43377358 -4.811068 -2.449084 2.2321584 -2.5341058 8.691767 2.9417117 -1.6381559 -4.7443695 -3.6407566 -1.3760667 5.5771804 -2.0149686 2.5250747 -2.3905113 0.59074485 1.948832 -3.9239888 3.7402954 4.851865 -0.4618098 -6.7856684 -1.9305677 5.158083 -2.268293 -4.1624436 1.3381205 -2.1770573 1.1934636 5.9929104 -1.0403061 1.4442084 -2.142478 -6.8876495 -0.76219165 4.360593 -1.862076 -1.4794964 -0.5079007 4.449493 -7.3355045 3.592928 2.5002234 0.98896235 1.0527285 -0.49787295 -1.85782 3.0344288 3.4286728 -0.25874233 5.88976 0.37022048 -0.35820323 5.5311346 0.8964004 -0.7990889 0.7099253 -2.1115396 -2.9760604 5.1669016 -8.1815 -4.4753075 -3.2074106 -5.606141 -2.908296 5.0574007 -2.854905 0.23140748 -3.5129137 2.47748 6.288892 3.9420557 -1.165211 -2.7993684 0.9416683 -2.8801167 1.8851581 0.5374856 -2.4972367 0.074386604 -7.1241817 -5.375752 1.5203387 -2.147127 -2.2148602 2.9781747 0.94259953 -2.4482722 1.93458 2.1095657 7.5736465 3.2067995 0.35177267 -3.844288 0.8151603 4.3113437 -6.9338017 0.87157655 -4.387952 -3.758105 -2.261289 -5.341704 2.6212513 -9.890177 -2.4582376 -1.6260059 0.4525856 1.7446032 5.0580916 1.8964291 -2.079114 -0.3199748 8.785466 7.9673343 -5.245175 2.7027242 3.7312186 -1.199285 -1.9394336 -8.939157 -7.2356577 -5.3179946 4.9170966 3.9857738 -5.955738 1.9235227 -1.3515972 5.9668207 0.35705355 -0.18011005 -0.3464268 6.591787 -0.73273224 1.7445526 -4.399825 2.9222527 -3.0630927 0.9040611 3.3958366	1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1 and two hydroxy substituents at positions 7 and 8. It is a benzazepine, a member of catechols and a secondary amino compound.
25241488	6.146761 8.444801 -2.1717403 -4.2515216 -0.079688415 -5.8837457 -11.293179 4.6892276 -8.7721 7.736987 16.231445 -11.049197 3.843769 13.3857975 7.3735814 -8.788146 9.79391 3.38089 -12.343796 4.108566 -2.7222958 -5.7632427 -2.7364337 -5.456009 -2.0334468 -0.4082599 1.787366 12.874652 -5.260535 -12.938604 -1.7542822 -2.645037 -3.1802995 4.3708625 6.432493 7.056848 3.662728 2.6454132 -1.6093442 -0.7184253 -1.8449954 0.89435583 10.227723 -6.4488482 -4.0129666 2.398366 5.9774866 -3.6668897 -0.102451116 -3.1448135 8.781569 0.051187247 4.84528 5.308062 -8.28597 0.8371628 -5.489416 -2.4935548 -2.4659796 -2.5595527 4.9182343 -1.6612847 -4.903728 6.923651 -0.8243322 1.2598118 -0.067730755 0.19875064 -3.0070617 -2.8533876 2.5577552 -5.0249357 -5.9330215 -1.8549075 0.07353541 -2.9844613 -3.5187087 11.091743 8.564133 11.976825 6.1792665 -0.19916739 -0.5151408 10.193441 -3.5000918 -0.20793806 -3.5570335 -6.593046 11.862318 -3.9747221 2.3525598 -3.654447 1.6138159 -1.4353083 1.9679027 6.6555057 -1.459684 3.3129492 -9.743786 2.5017745 -3.5555868 -8.125556 -5.275561 3.3834374 -1.735193 8.237602 0.522044 -6.051427 1.7133217 5.5163145 -5.693211 0.48985648 -9.419269 -10.6147785 5.126963 -1.5461206 -0.61077625 3.7008605 1.5897689 14.514249 8.193116 -2.673291 0.73385376 2.6074967 12.667537 -16.054758 9.537376 5.2540183 2.9051404 7.3679523 7.3771324 -4.2435102 -9.107641 2.2238069 9.362641 2.8471658 -1.1073558 -2.914573 6.024863 10.908689 -5.4852915 3.439466 3.9335759 1.1787957 11.8710985 -10.728516 -10.050133 5.747446 -4.39107 -2.2300913 4.883101 -9.112914 -13.326347 3.2134938 2.007059 -6.074809 -3.5202498 3.2366214 8.5284195 -6.8881507 -0.93761873 4.1861315 -5.674718 -3.3008468 5.446842 1.8765357 12.055274 8.596074 -5.4264717 -2.5681348 3.0341039 7.423507 3.1406007 3.3405497 -0.16471395 -0.5397583 5.695311 1.9904952 -8.048286 1.0514202 6.805826 2.6427028 -9.940293 -6.1099977 3.4693732 1.5088801 -14.524369 6.7351975 -4.474876 0.5189707 11.18005 3.1184497 0.302065 -4.006453 3.1025383 -1.2541906 7.406687 -2.058647 3.9397142 2.5117757 7.2541065 -7.595082 0.69717026 2.798439 0.22701833 2.3987768 3.9810898 -8.479184 8.725765 -0.19406654 -2.6912675 9.879124 4.7657247 -1.3122742 7.6219535 -3.1017365 0.4052634 -1.9391052 -1.0515167 -2.5707784 5.436373 -5.5102944 -9.906818 -4.448359 -8.162796 0.27331495 2.596529 -3.8586605 6.0148015 1.1710559 5.4220104 11.442449 6.3915243 -4.831559 -0.7224248 -3.8900828 -1.9793768 -2.7863293 -4.093158 -10.641893 -3.5721254 -6.7004776 -6.321121 0.7012683 -5.1031127 3.3233767 5.6291013 3.3368766 -6.827866 4.589436 3.6933866 10.120095 5.659928 -4.760123 -2.7054918 -2.7262073 5.8674035 0.924633 -4.3101845 -12.153344 1.5096511 -4.4047985 -10.956879 1.9008343 -6.2846026 0.38969445 4.6080394 2.258094 5.45777 2.6100113 4.046725 -7.211898 0.79546154 14.438533 5.5823436 0.5516766 2.3399901 13.865543 1.8405094 -4.5551624 -12.827347 -1.8415807 -5.9977646 7.761634 5.908335 1.9630249 2.1690478 0.5553116 9.098694 5.9660273 6.457188 5.3670306 9.9510145 -0.40992543 2.667186 -5.4249406 0.66281885 3.5656283 4.472737 5.787909	C5-indocyanine cation is the cationic form of a C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a Cy5 dye and an indolium ion.
72193674	-4.933217 8.941166 3.231357 -2.3116155 1.1707078 -24.347952 -5.3958817 1.9901817 10.28665 3.5451052 7.319064 -13.885545 -7.7041283 19.744926 11.993885 -2.615554 9.213445 -6.1696396 -32.357666 14.974574 -8.3307 -16.442871 -7.2314286 -10.334779 -6.497918 1.980097 -0.9820043 12.040589 -1.7866119 -7.026371 1.5062487 -1.2885054 8.087251 11.131811 14.477857 4.279714 -3.2296546 10.183351 4.1058855 -2.4285693 -11.016633 4.6258926 -3.7360437 -6.3520846 1.3774545 -2.685238 8.484658 -0.111959696 2.1163778 23.885618 12.306346 -3.269189 10.187633 4.0191627 10.946744 2.6394763 -9.334782 2.1389012 -6.4066143 -2.3233643 -0.7712473 -8.954087 -3.2736058 5.718543 -4.0998554 -2.16337 3.61487 5.265393 -2.1998243 -2.1204698 4.7572055 2.4001484 -7.026094 5.896802 -2.1002505 -8.511299 -20.45856 21.113523 5.8541718 9.383581 -5.0410366 -11.118265 -2.86604 1.728858 5.1346455 -2.1679003 6.4296694 -0.6068351 16.000536 -8.209229 -2.7658613 -8.545933 -0.3633374 0.9502438 2.853129 -3.6402473 8.8671665 3.3609614 -3.9042125 -2.2737834 5.70996 -7.9183235 -17.656528 -2.0198753 12.711117 5.984431 0.44941467 -4.1875253 4.48817 2.5507684 -10.115563 3.1510367 1.2039294 -2.6987336 20.009138 -11.208384 -3.11259 1.660756 11.868883 12.239815 13.136119 2.379384 -14.752585 -6.0088964 11.997146 -23.096762 16.967115 11.834611 -16.01955 7.8266215 1.8594193 4.563378 -15.864772 11.459924 28.38976 10.706348 2.9213018 -6.311214 13.962598 18.805508 -10.321968 -2.3373063 1.3355807 7.8247905 28.89087 -11.422162 -7.711392 12.347941 -15.577672 2.9738173 17.921038 -0.6439971 -21.843681 5.2659035 -5.6381197 9.375049 19.717478 8.335123 15.0152855 -12.139335 -16.683699 1.8742462 -7.9864545 -4.071028 16.303093 -5.4425178 33.26705 10.699801 -9.3588505 -3.9140704 7.0705705 10.952219 12.606088 -5.6451755 0.57660526 0.37896374 14.313412 9.723281 -6.3339286 3.191709 -4.3788753 -0.24222365 -17.303417 -3.8201272 5.2408466 -5.570801 -3.1553357 -3.165415 1.298267 0.033292245 10.543597 2.1369977 2.4783182 5.895273 -6.69636 5.2455664 4.1157913 -1.2778356 -0.63954955 -0.9048719 2.5702686 -8.914167 6.2007394 12.829973 2.9308226 -1.0712438 -5.282947 -1.7572358 3.9145188 8.95054 -0.89856803 4.414225 -6.4402604 -2.9498866 -0.11294617 8.449886 -2.9141302 6.7400885 3.0586536 -9.776295 0.68508804 -11.151511 -6.03431 4.1260767 -8.58974 -9.651211 0.70933646 -2.2375944 6.7666435 -3.5687125 4.486798 12.06361 5.7317843 -1.6921861 -7.1130033 -0.15720904 8.008942 1.3474754 -10.886898 -7.001896 -2.5876846 -9.566843 -6.8120623 -1.3527949 8.976845 -0.11621812 5.3385024 -6.780543 -4.8540235 0.0077349395 3.0161204 9.03792 0.30369678 4.822222 1.9989516 7.538368 2.3400886 -17.75351 -4.4581585 -4.623675 -6.7846227 -9.519824 -3.0166645 5.363619 -6.756196 -3.7623048 4.024193 3.4248767 6.9401875 4.998457 4.78678 -2.750315 0.22675605 11.34812 22.529531 10.118957 4.3888206 -0.14755097 8.45911 3.3928726 -7.527437 -10.962427 -4.9576015 6.4557786 13.874889 -11.113039 -1.0764455 -4.555155 17.420994 4.770658 2.4981697 -3.0486026 21.683407 -3.377214 7.4539537 -13.877392 -0.09678758 -5.8111796 8.069515 8.198896	Chrysoeriol 7-O-gentiobioside is a glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by a gentiobiosyl moiety. It has a role as a metabolite. It is a monomethoxyflavone, a dihydroxyflavone, a disaccharide derivative, a gentiobioside and a glycosyloxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.
91825594	4.9359546 18.702372 3.7712822 -5.7089496 9.37642 -25.506903 -1.7735004 14.602294 5.320228 13.227142 15.602178 -14.969625 -0.574854 11.751131 6.5259438 -8.183218 6.6273813 -1.9955353 -36.31775 15.432905 -18.550663 -21.171324 -19.669472 -15.340577 -17.083109 8.293752 3.8267605 19.485285 -6.6108775 -16.445839 -1.0697536 -1.3626035 3.7461956 15.224747 18.644936 9.97569 3.462055 21.910044 1.6700146 4.9226036 -13.573915 1.8264672 -6.427277 -7.2768526 -20.852095 1.2562013 9.640459 -1.6799676 -1.550777 8.891714 20.660875 -1.877541 13.553213 9.386485 20.335466 -5.064897 3.1307137 -0.42344558 -8.354607 -14.160746 4.8875794 -12.635984 12.882477 16.149824 -7.2028995 0.29829395 6.0599937 2.452629 5.544379 2.4752192 0.9159769 9.107796 -21.761717 9.917804 0.7907541 3.3910916 -21.453432 8.613275 6.012384 8.9455185 -8.125135 -9.497193 -1.7769473 9.959296 2.6234324 -3.552758 12.376101 6.7131624 16.355896 -9.307308 -7.0403295 -2.1535478 9.276649 4.3798466 -7.2602763 0.99809754 15.793505 -2.5416074 5.42316 2.9100115 10.110324 7.8363876 -10.923382 -2.1911447 -3.5040324 -3.3393302 0.05713062 -2.9197779 9.0152 23.852299 -19.329782 -5.5479164 -14.825834 -3.0160875 15.601294 0.5221628 -1.8429195 3.6424272 11.94921 13.485233 18.036455 -2.5045664 -25.20384 -0.52752286 10.585562 -26.337309 31.319773 17.674055 -4.815521 22.21353 13.309256 0.01645708 -19.088509 19.60707 27.104984 2.7329645 7.620706 0.00037792325 29.810997 17.362743 -2.195042 -4.239934 4.8062215 17.032026 29.368538 -23.771759 -6.1050787 26.467026 -24.396381 3.9856176 17.355755 -0.14559513 -27.050327 4.3140697 -8.663123 7.6883492 19.34584 20.818134 26.2566 -12.835589 -14.591376 4.162973 -22.508987 -11.227568 9.356884 -12.476411 29.809803 14.463172 -14.939024 -1.2067869 8.425642 14.2775 14.262372 -4.038996 2.621242 -5.5153847 28.715544 10.064009 -3.4595985 -4.9664207 3.4947262 -2.6997697 -8.769686 -5.763607 17.161386 2.0888355 -6.5015707 -3.1197393 1.2209718 -1.4984393 20.076765 13.408737 4.4866843 -6.770106 -4.7291017 7.1794415 2.858895 -1.6168443 -2.1641524 -2.409415 -9.391137 -11.1765585 12.070645 14.228881 4.040175 4.1539145 2.9565687 -3.9871655 13.212465 13.670165 4.3248787 4.832794 -0.17983688 3.3443694 0.8934777 13.781836 -6.1536508 9.348523 13.714538 -1.696476 -3.2425106 -6.0049653 -9.0755625 7.8091893 -16.633228 -11.205247 -6.894831 2.627375 2.5510292 -2.5949528 3.0889983 13.599871 -8.200205 -7.0301433 0.60736734 2.3649874 17.857395 -4.334013 -5.988298 -5.654571 5.5933824 1.6017411 -1.6646249 -4.9409885 12.055707 -3.3951917 0.3079287 -7.7750626 -3.7960398 -2.0832965 14.015843 11.399781 5.4102116 0.7038999 -3.0923142 8.021328 5.28493 -19.4501 -5.175601 -4.607372 -1.9330542 -11.580319 -5.2342124 -3.982572 8.034645 -2.8017573 9.963064 1.7270373 9.287727 -6.7119813 -1.5137898 6.799199 15.248531 0.35215765 23.064072 5.124748 -3.9158607 -12.795326 -1.2326663 0.20738995 0.9440552 -6.4559484 -7.6890864 1.6056334 11.468876 -9.992138 2.5757375 -6.4882464 8.913243 -6.853616 16.888021 -3.5724595 15.402204 -7.2526393 3.4831405 -19.614868 -3.655974 11.137449 8.210184 8.703399	3-dehydrocarnityl CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-dehydrocarnitine. It has a role as a bacterial metabolite. It is an acyl-CoA and a quaternary ammonium ion. It derives from a 3-dehydrocarnitine. It is a conjugate acid of a 3-dehydrocarnityl CoA(3-).
10459280	0.8129339 4.1419363 -4.7456717 -5.1512938 -11.049685 -5.293135 -5.2432556 2.9688442 -0.5503314 10.682184 9.570743 -5.646111 2.0273514 11.015507 5.25286 -5.0850086 14.682423 -1.2123069 -16.495655 -1.0485032 -0.17667913 -10.620383 -4.65077 -5.872058 -5.5302153 -4.2067065 2.0659528 18.88126 -3.4505968 -8.768668 -1.1531885 -2.5147069 2.6217604 6.905917 8.587973 5.55036 2.9231288 4.2946186 -2.0656495 -1.4590912 0.59419906 4.7010026 7.821791 -11.217937 -5.2017775 -3.0688045 5.628288 -2.4610813 -1.743282 6.3831587 11.641883 -5.716486 8.528728 6.9045873 1.4649972 7.1097608 -5.4982195 -3.4300988 -3.890901 -4.3594112 7.9430456 -4.912066 -2.1286259 12.845072 -6.5189214 0.66163975 6.300107 2.9629683 2.9763107 1.7613117 -0.47522196 4.122 -11.478356 2.2194006 2.1429932 -1.1856122 -6.9355655 9.838223 7.9475794 4.854296 -2.5331924 -1.4443588 0.9884358 8.1897955 1.6401523 -4.6239457 3.0360641 -7.2167706 10.683597 -3.9482055 0.35252398 -3.4073522 2.5198326 2.153041 -1.5745107 5.246616 4.5284567 3.75215 -4.069412 -3.7218242 0.5861903 -8.5234165 -7.828264 -1.9650358 4.025915 5.673084 -3.500991 -5.829749 1.3301541 7.228606 -6.3816566 -1.11486 -8.194288 -6.9800982 5.381417 -4.684654 0.5135345 1.9158049 5.0470743 12.678784 1.8971319 0.8417632 2.1653066 -0.41617405 7.6912875 -15.415325 10.952502 7.5358415 -1.8059082 11.465305 6.6019197 -0.8576752 -14.820648 5.814492 13.539942 3.362468 -0.30463868 3.7404046 12.851585 13.435347 -8.488556 -2.910864 -2.4573822 7.832888 10.334301 -17.278173 -7.2229342 4.424855 -11.362165 -0.1547547 0.027432293 -6.192293 -19.997118 7.92618 3.6277456 -3.0771663 4.3044724 6.541453 8.354844 -10.342599 -7.5133715 3.3746414 -4.9388814 -7.4666476 -2.9263785 -0.21949749 13.139003 10.982196 -11.950678 -5.9824758 2.9904976 10.208589 4.224652 2.143014 -2.9830642 -6.8854713 8.314375 10.595066 -5.703139 1.6874444 3.137014 -0.33317775 -11.928714 -1.0480876 4.604563 0.49708253 -11.866135 6.8052206 -0.10830755 0.43087405 6.2494335 5.172989 4.008748 -4.515489 3.1266682 1.3312341 11.734333 -2.1995335 2.1008995 5.2431126 0.78243184 -6.0204177 3.211687 9.576069 -0.33026564 2.2095017 5.570421 -7.180949 6.912083 2.8511994 -0.30437595 7.248784 -0.2514365 -7.1046963 7.179293 2.4834087 0.65587723 1.8421892 2.7481675 2.1116693 4.7433805 -4.933641 -7.5893016 0.52203107 -10.902882 -0.77997965 2.3204348 0.9870152 2.396743 1.3832442 5.3810134 8.347466 2.5241477 -4.942881 0.28638023 1.3699142 -0.5471526 -2.9632735 -4.7072144 -12.140074 -1.4076566 -0.3871661 -6.273377 -0.6919409 -5.405599 -1.4779646 2.5475347 2.8366456 -7.8141484 -0.02419065 4.867389 7.268405 2.0312366 1.4895773 -2.3274786 1.389054 5.3334546 -4.401659 0.708462 -4.0868735 -5.646889 -5.1206937 -9.317972 1.0074527 -7.5232377 0.710323 2.2043886 3.2758908 4.812503 0.39737403 1.0568339 -6.1141367 0.4102034 14.576393 7.942509 -2.8281822 -0.86908966 10.1479 -0.3551455 -3.2283437 -20.102062 0.1493083 -9.180735 4.948016 4.656223 -6.012167 -5.338313 0.7003797 14.590783 6.9276676 8.490532 1.231288 15.95284 0.1864156 -2.8809044 -13.79123 5.347101 2.541445 3.0224438 7.656457	Ochrocarpinone B is a beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-diketone, a bridged compound, a cyclic ether, a cyclic ketone, an enone, an organic heterotricyclic compound, a tertiary alcohol and an aromatic ketone.
91861096	-4.2302756 6.1403155 -0.92106944 0.74391913 0.6709613 -21.755827 0.85412323 1.6681232 9.788764 4.597278 3.3115034 -6.966765 -8.088203 7.397928 8.680428 -4.704959 3.5445876 -6.8683004 -22.13701 11.9743595 -9.559381 -14.377884 -6.93575 -6.309218 -5.746934 -0.08566642 2.5279703 6.751048 -3.9561958 -3.7502887 -0.30113757 -1.1928296 2.9653497 12.168333 11.115546 4.77276 -4.77003 9.202273 0.3236664 -1.0471152 -8.164317 3.8373685 1.4677714 2.3750515 -4.632477 -1.0743542 3.925337 1.4701364 -3.543463 19.180939 6.5866084 1.7544007 11.627408 5.161019 9.246403 5.191285 -8.47687 8.267036 -3.6712937 -3.824156 6.415743 -7.7613635 -0.30199742 4.4251146 -9.4266405 1.0068482 5.5109587 6.2318587 0.4064871 -3.4038243 4.031833 0.47187555 -6.4975142 1.806793 -1.4013458 -9.20532 -15.916543 12.950385 5.840449 7.5942965 -3.8367493 -7.980233 -3.6850815 3.7827806 4.1106386 -3.8943791 0.4931627 3.6056097 9.443624 -2.4069848 0.2970688 -1.8545605 -4.1216326 4.6621184 -1.2520335 -3.1767561 11.868896 -1.4201663 -2.6790311 -0.34163785 2.552759 -1.0658468 -15.152493 0.9013351 9.727664 2.1280906 -4.5770583 0.036466222 2.3969963 1.6795802 -13.135743 5.146019 4.064869 -3.5310254 11.426531 -6.54732 -2.009824 4.8897214 6.5478187 13.270492 10.500725 2.6766884 -11.907577 -9.800223 8.997185 -12.916185 16.123537 4.6897397 -10.079791 7.727984 2.0189047 3.2939339 -9.254202 13.928037 17.308764 3.7037306 7.6437573 -5.838296 13.255711 12.692647 -8.835554 -1.6199949 2.0209494 3.0255492 21.836868 -6.6519666 -9.129286 13.055334 -8.944644 0.14744227 10.388281 -2.324968 -5.078015 0.34796402 0.024208322 5.129501 17.23406 4.7393756 13.634032 -3.245514 -13.271494 1.0484886 -8.833862 3.1717021 5.3427124 -4.0830956 24.117222 4.7569222 -12.419805 -3.9936547 8.999429 9.404452 10.137655 -1.791681 -3.0796783 2.47662 13.799421 13.818984 -2.539389 -0.93834084 -7.428887 5.1289787 -11.140774 0.1827101 2.19959 0.37821245 1.7692394 -4.3035374 5.9446397 -0.0051099136 6.9617643 6.785167 6.5406218 8.09559 -1.3182766 1.9788574 7.618945 0.41637036 0.55640614 -0.11889925 -3.2525208 -8.825871 8.552774 14.542407 3.9256384 2.147657 -0.65580094 1.1935024 3.31287 10.088697 -1.3459604 -0.52891934 -6.20979 -3.3380141 -0.1971361 5.550629 -2.046235 -2.6251578 2.155362 -6.7598085 -5.0642056 -2.3116279 -5.735257 9.798754 -3.5281487 -11.233616 -5.899033 6.5658474 4.81759 3.9911401 1.7874762 8.042007 2.5702431 3.3049574 -2.6503072 0.23267406 9.188076 0.25338632 -13.576286 -6.033209 -2.783783 -3.6495543 -3.6415436 0.43236962 4.537511 0.7214685 5.952185 -7.36986 -4.2979436 -3.5572839 3.4952574 5.725955 -4.3370914 6.00679 0.51104414 4.8099117 2.6571913 -13.320946 -3.085536 3.0762208 -4.117999 -7.170113 3.3091578 0.35744742 -1.516459 -7.1451526 5.869987 5.950246 6.267226 1.824198 2.7488747 -1.0318968 -0.08584094 8.234062 14.707724 8.687319 -0.19914517 -5.3367105 8.411533 3.0292323 -5.198886 -2.7343001 1.5948021 5.953253 14.846018 -12.038603 -0.9436168 -3.2302885 14.119738 4.5484757 8.836186 -9.951196 17.05748 -2.6833997 1.2800523 -13.949901 -0.7443167 -5.013353 10.948842 4.562493	2-O-sulfo-beta-L-threo-hex-4-enopyranuronosyl-(1->4)-beta-D-GlcpNS is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-L-threo-hex-4-enopyranuronose and 2-deoxy-2-(sulfoamino)-beta-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a disaccharide, a member of sulfamic acids, an oligosaccharide sulfate, a monocarboxylic acid and an enol.
11705156	4.8660016 6.4569616 -3.9876761 -4.8009353 -8.128168 -3.933878 -4.497811 -0.16666263 1.2623001 9.869412 10.865368 -11.017354 -0.835483 14.62465 2.8904629 -2.6059873 12.956764 -2.0346925 -12.060243 2.2815485 -5.19582 -12.443824 -8.29408 -1.6168737 -8.421416 1.967655 0.2000575 20.379547 -2.8987348 -8.82469 0.9649109 1.4433928 -1.7557887 6.586653 12.95715 3.2263486 -2.7810104 4.6217504 -7.1360435 0.1507239 -2.5651212 1.4128869 12.566056 -8.280646 -5.6918015 -2.2730927 2.2604775 -0.48214942 -1.2646381 4.8201127 6.819374 -4.986424 5.419448 3.5806305 1.2409087 8.267662 0.035347268 4.984866 -1.0960579 -2.7596452 6.917072 -7.8124666 -4.111267 12.569927 -4.5690827 -1.4779547 5.255742 5.827376 2.0920172 -2.7743483 -4.017684 1.7292825 -9.711264 -2.761925 5.320919 -4.2298145 -0.78220654 12.606502 6.4375677 5.088843 -3.697711 -1.9891067 -2.3176682 9.411293 3.567317 -5.070732 3.001209 -6.4006786 15.670134 -6.682949 3.750624 -2.251371 -2.3136613 0.7672748 -1.7864014 8.110854 -0.12383044 5.24521 -5.884424 -2.0559387 0.82586586 -12.856631 -8.9627495 -0.17804128 3.9334555 6.470511 -7.691518 -8.591727 -3.2486393 9.89512 -10.036975 3.850913 -1.5838339 -3.507992 6.872632 -5.640851 -1.6368299 -2.85254 6.7639713 13.465231 5.6957893 4.5183415 -2.4735928 -1.2512491 9.65294 -14.593162 12.322539 5.592428 -3.559057 11.258992 5.826345 -0.0038998425 -11.963022 1.5567913 12.429563 4.0870614 3.9639654 6.4753046 14.579247 11.548781 -10.038769 -0.6150578 -0.5424138 8.151024 1.8488821 -12.171853 -9.746314 4.141621 -6.361101 -1.6875349 -6.613839 -5.3845334 -13.857957 4.8630476 5.038146 -4.4190025 5.812665 6.227487 9.140039 -6.019858 -4.955904 4.9052267 -7.0750833 -8.068313 -10.850487 -0.43338585 8.392039 4.128867 -6.9842963 -3.8918207 0.50259197 8.980379 -0.5549304 1.8927839 -5.2341185 -5.8169003 0.7745661 10.507134 -4.675153 0.087138936 -2.678213 4.8830357 -9.950573 -1.223158 7.153523 1.2542386 -7.3584423 5.6375804 2.9333673 3.3371384 6.9024763 9.29945 6.8998475 -8.192928 3.6315966 1.2853296 11.323245 -0.5923204 1.7377299 3.4343803 2.462246 -0.02758501 7.4376454 10.653091 3.2349343 5.439149 7.362065 -3.6494446 4.2699656 4.781294 -0.46630156 0.7719958 -5.4247713 -8.806028 4.7336373 -0.075424835 2.2203019 -2.382677 2.1646528 3.0856497 5.1006107 -4.5227532 -7.127389 0.9442135 -4.6924105 -7.462891 -1.530128 2.0197935 -0.0035503805 5.215746 0.68268967 1.988735 3.0211492 -6.4591746 3.4153094 2.2645457 4.861396 -2.8020132 -1.9438059 -13.31357 -6.289387 0.07927616 -7.2281647 1.557416 -7.243864 -0.73824394 -0.033445284 6.7875924 -3.8117843 -3.6215153 4.1606293 2.4764519 -2.6035988 0.7061675 -1.5454524 6.2506967 7.573539 -3.8669295 2.4700546 0.20448461 -8.445305 -2.11741 -7.768298 3.4740162 -5.195343 -2.0792847 4.2274523 0.22356105 5.544557 -4.2236753 0.9982808 -3.1892934 -3.1485746 13.610567 7.4641705 0.49790335 -0.5284078 3.3032243 -1.5304171 -8.36167 -16.739079 -1.3417952 -3.4823318 1.5667074 3.8627245 -7.1432457 -11.916954 1.1433145 14.778535 6.6115975 6.7281666 0.2111153 15.473873 3.1276636 -6.4023333 -15.288308 2.5479019 -1.8242714 2.1421955 7.5791717	Ganoderone A is a tetracyclic triterpenoid that is 5alpha-lanosta-8,24-diene substituted by a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated from the fruiting bodies of Ganoderma pfeifferi, it exhibits against herpes simplex virus. It has a role as a metabolite and an anti-HSV-1 agent. It is a tetracyclic triterpenoid, a diketone and a primary alcohol. It derives from a hydride of a lanostane.
124017	-3.2275496 6.7797313 -3.3516207 -4.772873 1.8130364 -17.87551 -6.042357 2.4976068 0.51453775 3.543623 11.495483 -13.273824 0.63079494 19.980682 14.457454 4.4087806 11.755543 -0.5846992 -23.366142 10.259148 -6.324925 -14.745091 0.31757262 -10.954937 2.1450632 2.3129492 2.0785737 17.034752 -2.0419455 -1.3378785 1.768992 -4.1880374 9.476109 9.997799 4.3821635 3.0738406 1.8637079 4.270739 -0.8767934 -7.072045 -7.698464 3.203685 0.38530135 -11.265685 4.824484 -6.636217 13.863174 -6.873788 4.3623486 18.704287 10.879918 -1.482427 8.100881 4.776647 0.040365532 6.9854493 -16.239532 -2.6816382 -4.9198713 -3.0980525 -4.553623 -6.172243 -4.188606 5.3964415 -0.8228535 -6.9190946 4.440124 6.04456 -3.8786607 5.4482684 6.899963 -1.0819561 -0.58968645 2.3952253 -1.6169689 -11.087436 -15.198442 21.191933 15.835741 9.654847 3.0602095 -8.664726 -1.1667464 -1.737665 2.9219863 -5.0346947 -0.12289485 -7.3390627 19.631283 -7.3700285 0.1448315 -11.872231 -2.4342327 0.6032045 2.2376719 3.9683347 4.1981497 3.24413 -9.715287 -2.1605506 5.2998405 -16.066965 -17.658518 -2.7313242 14.726577 4.2965136 -4.213274 -5.5251727 4.817772 -5.011672 -9.83342 -2.1762242 -0.93037814 -0.98601305 17.598133 -11.795786 1.0507497 -3.998632 6.2418914 13.602021 8.860414 1.6449692 -11.968569 -5.5947027 16.124573 -16.038128 10.472234 10.981377 -12.309339 6.2313437 1.958928 3.3746529 -16.92387 -0.59149915 23.110916 12.855239 -1.7429385 -6.956621 9.233504 15.310475 -6.8519435 -3.311575 -0.7402077 8.972258 20.047081 -13.062524 -4.0697145 3.0508525 -15.556033 3.5214486 15.947781 -4.163441 -27.750164 6.273238 -6.6337376 5.8921947 16.80929 2.4118168 -1.463512 -15.702881 -9.202557 1.2775837 -1.5308658 -6.608666 12.395264 -5.0273075 26.075953 8.894988 -6.29404 -12.535382 -2.7569995 5.998509 14.317328 -4.7902794 2.3819609 -1.5217624 6.8140335 4.607204 -6.6831007 10.968003 4.1388216 -3.754942 -21.003502 -7.318781 7.3635826 -5.8680153 -6.19587 0.16830167 -0.048653383 4.478127 7.410701 0.13678944 2.4070954 3.0622978 -14.297957 1.9187675 9.573665 -5.5522246 -2.4023967 -1.5454248 7.2753987 -16.015139 6.809023 8.481411 0.69476706 -3.6310787 -3.7888544 -4.524185 8.72904 5.5807195 -0.9615582 9.895979 -2.0637228 -6.276526 4.4222226 3.7012012 -0.7301273 6.292984 -0.7735041 -9.218801 6.4393992 -16.299932 -8.459968 0.42896947 -10.960131 -7.997951 6.7273197 -4.3970695 2.042355 -7.475552 12.182439 13.493825 7.010822 -0.41721398 -8.518482 -0.36797526 -4.064205 3.2070687 -2.506584 -9.757921 -0.24856754 -12.292508 -11.022008 1.1332167 6.409062 -2.3199222 1.436359 -1.9868786 -2.399693 1.2814677 4.1938715 15.890035 1.6567428 6.930061 -4.1635423 0.87912583 4.8294473 -15.765726 -1.4106374 -5.736004 -3.1454892 -9.977731 -7.6521254 4.635395 -15.444227 0.15871018 1.8122044 2.3994203 3.3810863 10.012816 6.108825 -5.895587 -1.3633844 18.15618 16.642794 -2.2694683 8.421227 8.895619 5.607712 0.55570155 -18.420954 -11.253081 -8.345897 10.746302 13.218765 -13.981294 1.6691527 -2.859006 16.484308 4.4448266 -0.8881232 -1.4884375 16.453169 -1.3287389 3.3637528 -13.272621 8.528012 -10.248753 6.6090097 7.472029	Procyanidin B5 is a proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 6' in beta-configuration. It can be found in grape seeds, in Hibiscus cannabinus (kenaf) root and bark, in apple and in cacao. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin.
5281121	-0.74976474 17.039173 3.9977677 -3.5573728 0.69157356 -35.008053 -8.208949 0.30502033 13.337824 7.774419 6.2307525 -11.151743 -9.739843 17.062662 8.801251 -2.1466575 10.821679 -9.104939 -44.406445 21.32558 -10.469446 -21.745064 -15.273172 -14.677025 -17.896088 1.8800359 2.3633032 18.673418 1.8061764 -12.050958 4.116779 -3.0051403 7.070952 14.642388 29.1641 0.8104621 -1.3486867 16.002333 1.8512049 -2.0798337 -20.880304 8.687701 -0.1906744 -1.3369275 -5.732563 -5.3013425 6.3901067 3.665866 -4.5444217 29.431986 19.357409 -3.828738 12.275219 1.0095475 16.974314 0.06555767 -7.8174257 10.692036 -6.9906044 -1.1450056 2.6566007 -11.238961 -1.6044933 13.3096485 -8.260844 2.1461525 4.8648796 3.9588408 0.15225989 -12.217328 0.7477248 10.546868 -14.769819 9.279298 -2.1431782 -8.392422 -30.009214 24.983452 3.166551 11.803699 -11.63971 -13.90574 -4.3263626 5.697827 2.2014315 -7.7338557 11.615737 -0.27522594 19.1669 -8.375966 -2.8918006 -12.231547 -0.6553968 5.132333 -3.0092728 -7.6284246 12.975693 0.31466126 -7.1230507 -5.5605793 13.684379 -3.5843558 -21.576275 -3.8954506 16.66205 10.184467 0.11580971 -4.968173 2.9422553 8.037969 -10.424866 2.4058983 1.7399049 -6.284592 29.00077 -15.697442 -4.796676 11.242695 17.624044 12.959484 15.647201 0.30089763 -19.281755 -9.11696 15.215925 -36.725956 25.889631 18.055197 -20.177101 11.007415 1.2087276 3.7983253 -22.979609 20.088219 35.36862 10.077498 6.3234787 -11.368286 18.201612 22.455227 -9.09313 3.140649 7.396099 6.8955636 39.2185 -16.715586 -13.144645 23.889809 -21.512066 3.607493 20.446508 -0.15710491 -19.79279 7.262929 -0.47633624 12.238204 24.7276 13.735228 26.859484 -13.60206 -27.023123 0.8149319 -10.319143 -3.3734157 11.267477 -4.993551 49.559444 16.241093 -14.972222 -5.229331 10.203432 16.270195 16.268723 -5.166577 -0.3112159 -1.3621582 22.026533 12.004762 -12.229814 -0.9686549 -8.584062 1.7857155 -21.384773 -2.337452 6.2085547 -2.981818 -0.32801622 -12.979141 1.3994567 -3.210552 17.69151 5.615723 3.5552816 5.851369 -1.9746426 9.706181 8.520855 2.983917 4.8250074 2.5420823 1.6475554 -6.7991185 10.514285 20.484816 10.931875 -2.242338 -3.329175 -3.1152015 5.379523 11.597875 2.7164068 0.5305909 -10.660962 -5.447925 -3.0308564 15.172071 -3.9177215 2.766427 7.244476 -12.35418 1.5681392 -9.366816 -8.87104 9.223071 -10.593416 -10.765279 -10.295925 2.894892 8.085815 3.921895 5.8133044 13.507019 6.449456 2.4214802 -7.3381324 0.5285464 13.072377 1.0156515 -20.03086 -10.389032 -5.2705665 -10.107642 -4.2058682 -1.2559161 13.166675 1.9360847 1.9809777 -10.944588 -9.434326 -1.3643931 4.593197 11.284177 -4.039078 7.447318 5.4152417 14.6362705 4.5275555 -26.930788 -8.174291 1.2556875 -13.98964 -8.830853 -1.550967 -1.3332628 -2.3174715 -8.156494 9.977853 6.3131604 12.267274 1.1689539 2.9138052 -2.3838522 1.6742686 9.64818 31.011892 17.774433 2.8615 -3.3653393 8.315825 7.928422 -6.1345882 -14.1642475 -5.7267337 7.814456 14.250368 -13.312745 -5.5967436 -11.463301 18.481962 6.1552305 5.742217 -5.982989 32.119476 -3.7671058 8.1157055 -25.362284 -2.2301064 -6.2199974 12.297323 10.453431	Anthemis glycoside A is an anthemis glycoside that is found in the cyanogenic achenes of Anthemis altissima. It is an anthemis glycoside, a disaccharide derivative, an O-acyl carbohydrate and a nitrile. It derives from a trans-cinnamic acid.
135398629	5.194181 21.165464 -0.60877746 2.3940454 6.1135635 -23.461443 2.9569964 14.202774 13.670866 6.203978 9.628813 -11.520426 -5.1864824 16.110376 3.6676726 -3.6614792 6.130324 -0.45212734 -28.859327 15.666376 -14.092126 -14.062458 -19.130041 -4.596469 -14.734112 1.3047647 -3.2285304 11.286263 -2.4354167 -7.4653635 -0.3093981 4.223028 5.470325 8.925992 19.152012 3.0368726 4.0792456 10.86026 0.14936703 -7.8797708 -8.927364 7.119189 -7.157449 -9.00464 -14.554011 1.7350842 6.386072 0.23233454 1.250257 3.1382108 17.003843 -5.373677 7.9546337 9.144082 15.161734 -6.1289263 -3.0945885 -3.2305593 -13.047842 -10.52244 3.3810558 -5.993534 9.818015 13.690418 -6.054627 1.8133719 1.6623291 3.1227388 6.8715067 1.7498835 2.5898077 6.2367387 -20.08216 6.770735 1.4527858 1.8203281 -17.17244 12.694747 3.9657726 5.040432 -3.090451 -9.435139 -0.14102268 3.185632 -4.762121 -0.47342378 15.259932 5.04128 11.3099785 -9.634351 -4.567026 -3.775319 5.9514394 -1.0810317 -8.378703 0.21815553 14.862889 -4.7595077 7.815041 -1.0034994 10.457912 6.6322713 -15.710213 -2.2004 2.721733 -3.6927948 5.5354643 -0.33944112 6.6643586 15.14627 -13.735248 -3.7128367 -3.9940817 -1.3194426 17.259682 -2.8744538 -1.8535286 -2.1166344 13.092844 7.7776313 14.11181 1.1322287 -29.519657 1.0864576 9.026844 -14.911202 23.982471 11.207587 -3.7531083 16.09101 6.8333616 5.3335085 -17.435003 15.292429 28.223642 0.9654041 15.95236 0.58196783 19.581219 16.34644 1.7375513 -3.8257651 0.5580824 11.611632 22.687263 -11.106546 -4.592758 24.539053 -19.032057 4.0064054 16.712938 3.7350187 -26.963974 -0.91402465 -4.147157 8.058104 21.233456 17.088285 16.206886 -9.513066 -7.4752073 0.918939 -24.824785 -2.6462116 5.1156883 -12.415998 29.521778 5.70392 -10.802757 -4.9289837 8.816585 8.42469 14.071783 -8.577995 -1.3566077 -4.8335733 18.75504 4.4616737 9.742829 5.74788 -6.914996 -0.7167443 -4.326952 -4.282754 11.915323 -2.4587107 4.178212 -5.791186 1.6318424 -8.417741 12.737399 8.886509 5.752438 -3.7797182 -5.932655 8.560622 4.039003 -6.9329433 -9.051942 -1.9792141 -7.237804 -9.0244875 13.073437 13.468009 9.515625 7.393793 -0.51028025 -3.683203 10.416107 13.904194 5.3955464 3.6585646 -3.53641 7.068659 -1.4469994 8.049844 0.6346569 9.36596 10.6694565 -2.6771157 -8.5337925 -15.894318 -4.294802 6.2910237 -7.3754077 -13.497634 -6.1672654 -2.9676275 3.3282309 -4.9897003 -1.2537075 9.838731 -1.7725313 1.503801 -5.903312 -2.208655 13.877294 -5.400406 -4.541387 -5.935704 2.9155784 -4.2847652 -3.4755464 -3.711069 11.198481 -3.4616323 -1.7995021 -6.9397006 2.5918396 -3.7504768 7.526695 4.3392124 4.1299334 3.0983396 1.9442314 10.425237 -3.1509643 -19.039957 -5.090657 1.189901 -5.6894546 -5.0075665 -2.9774647 0.81758064 4.5819306 -5.286096 5.307308 -0.1380538 1.3041787 -3.6255608 1.2609233 8.567718 8.564477 -12.050871 18.409607 9.085345 -0.07865684 -15.900042 -0.2700309 3.6499922 7.8792777 -10.705439 -8.314527 -0.34901184 5.8275747 -14.881695 0.94315624 -7.364895 4.487342 -6.1928997 3.0100834 -9.309487 10.866566 -7.100058 1.7488301 -8.871348 -8.323277 4.971977 4.4645524 7.1006103	Guanosine 3'-diphosphate 5'-triphosphate is a guanosine bisphosphate having a diphosphate at the 3'-position and a triphosphate at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a guanosine bisphosphate and a guanosine 5'-phosphate. It is a conjugate acid of a guanosine 3'-diphosphate 5'-triphosphate hexaanion.
53354922	4.654831 9.476862 1.7430654 -8.012757 -1.8124739 -6.715628 -11.115398 3.5146263 -10.1183605 9.953519 10.166656 -7.1587806 7.606532 0.9436777 0.46970722 -5.2953477 3.0944202 11.992692 -18.490862 1.4826353 -1.260965 -0.5248753 -1.8779542 -17.013681 -7.662218 11.014145 1.3884485 18.99636 -9.391709 -9.157505 0.77745956 -7.0870123 -4.1215215 9.197178 17.889017 8.101012 -4.5009775 16.698114 -3.7945924 5.446716 0.97953844 -15.187737 -0.48502564 -1.5621932 -14.779893 1.0550902 -2.7511935 3.5285988 -5.91275 5.0072656 11.942787 6.1548285 11.125119 7.717049 2.4535396 -10.841979 -0.6543473 1.8372493 3.0933368 -8.276525 -2.543218 -15.467688 -2.0023851 20.2498 8.580542 1.4382089 1.4265993 -3.37995 6.6875114 -9.415089 4.73737 1.3563101 -5.907293 5.96239 -4.444065 5.493779 -4.2166514 10.8739 5.1828218 4.8438354 -7.3832283 2.2241108 3.8604906 16.657562 -0.73102283 -2.9053204 2.9639099 0.9980487 18.324286 -10.659927 3.6794376 2.991019 10.65349 -4.7992616 -1.7426451 -0.86942905 -1.011398 -0.12778911 4.330226 9.751033 8.753931 6.272199 -6.9178314 -2.6926417 -11.338631 8.955574 -0.084069714 2.768702 6.329071 12.192116 -7.8660893 3.924744 -15.581929 -7.1166177 0.04955022 2.3922963 -10.761616 8.493151 9.505957 15.414415 18.689507 2.1955764 0.0002785623 2.8021421 9.92435 -25.687315 11.354677 19.30548 -3.905026 11.639425 14.665623 -13.594842 -2.7598982 0.14006914 9.405653 -9.447242 4.9089994 1.8957375 15.816427 -0.1870156 -6.3201833 3.6040034 8.145754 6.1863556 11.895524 -21.91753 -8.072448 13.950787 -13.798354 -2.191313 -1.4981548 -4.807579 -10.704908 5.3750024 -2.8772411 3.9064753 -0.4533236 15.408995 18.769339 0.04287055 -12.0615015 8.819298 -1.9728578 -8.848012 10.294345 2.7716775 3.3528829 12.952832 -2.5672426 8.80778 0.4539448 12.621021 -2.2323573 -0.7373302 -2.306503 0.16463009 19.239449 2.2721405 -15.277664 -13.758225 -0.47695705 4.5181894 -6.07689 -0.74940497 10.542938 7.7689896 -5.5921574 -2.634611 8.673532 12.607565 5.2833533 18.215132 -3.9078374 -4.9457517 3.2058814 6.565702 6.1695404 7.978797 11.203883 2.0039055 -2.4359932 3.5649016 4.7698565 -1.8752077 6.6910934 -9.689254 -0.21274683 -5.4993353 4.6538377 -4.837497 -4.8628287 3.934973 8.94326 -14.454716 4.1542964 -3.6595182 -3.29446 -3.5960388 12.900435 -5.1615376 -3.8273923 10.05195 -4.722469 4.8716145 -25.518993 5.7729416 -10.797257 -1.672238 -7.783869 13.166985 3.1698468 4.393403 -2.3936322 -4.9809117 4.7628136 -2.0591297 14.012396 -2.4317083 -10.700047 -7.567132 -3.5392642 -4.910144 5.278673 -5.5555873 1.3802552 8.445996 -1.7854193 -4.0057144 -7.9511213 15.999494 9.814815 -0.41003814 0.7151257 6.8072605 5.406913 -6.927569 12.928069 -8.631821 -11.242804 -6.1042166 4.614324 -5.6194 -4.224084 -7.8266606 6.3107247 0.6975422 8.293037 -6.802359 11.515786 -5.7104535 -8.069734 -5.7549415 -2.6159081 5.7519207 1.8750489 19.10835 -2.8062558 2.2273383 10.262025 -9.085028 -9.656453 3.0213675 -6.944751 -0.16437307 12.342826 10.877967 -1.8199832 -4.407629 10.629956 12.767709 8.548146 6.154588 8.783941 -2.4002867 5.6251135 -4.32858 6.2835307 2.9405825 3.8754516 3.7094798	(-)-duryne C is an enyne that is (4E,11Z,17Z,28E)-dotriaconta-4,11,17,28-tetraene-1,31-diyne substituted by hydroxy groups at positions 3 and 30 (the 3R,30R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.
6443882	6.702021 11.008065 4.464724 -13.229423 6.726231 -10.6169815 -5.7517796 10.067323 -11.000514 8.177675 15.729679 -14.234408 4.061082 0.49933147 -0.22786918 -9.21389 -1.994482 10.0227995 -22.78392 1.2240127 -10.222957 -10.605462 -1.9348752 -21.292635 -9.726662 15.173658 1.3664763 18.982588 -11.307917 -13.528268 1.3425313 -10.377978 -3.2038481 11.107712 17.07231 13.3378105 -7.031493 26.83267 -4.358786 12.010273 -4.0127935 -16.512758 -3.6062825 -5.0197334 -20.330696 2.953527 -0.21905291 3.4336824 -1.741097 7.967123 16.023046 5.2340937 14.289593 7.9267592 11.605752 -14.730078 2.103783 -0.9300467 -1.2187316 -9.87812 -0.89569104 -20.193924 5.1265774 22.847277 9.681837 2.7778401 1.221885 -4.2053137 7.932903 -8.053171 0.44681013 -1.284871 -10.929281 10.338137 -2.7724488 4.7308545 -7.8650637 10.899746 3.904899 5.513197 -12.176687 -2.056465 1.2753288 13.634938 2.0733142 -1.6858038 7.605687 5.73039 23.967152 -10.165268 1.9545612 10.30224 13.201902 -4.336851 -2.2914412 1.1265156 5.532926 0.5782959 10.058092 13.940572 11.049728 9.259486 -8.306443 -1.4364505 -17.281506 7.8119535 1.7874966 -0.51067305 9.566047 19.48987 -13.486458 6.161474 -19.343088 -4.273911 5.956823 3.7062862 -6.5684834 8.255246 11.629077 17.833012 24.885513 5.084382 -12.004172 1.6166931 10.254957 -35.67364 18.679117 25.150492 -0.17481026 16.33908 21.313889 -13.198513 -9.12584 8.100998 14.095241 -4.44864 9.319865 3.1894686 27.104952 1.2807376 -10.800267 2.9785926 2.8593543 9.930404 22.943789 -29.121574 -6.328232 22.871359 -18.280388 0.8098549 6.240666 -0.90448785 -18.518406 5.424206 -9.76573 7.6003265 7.82546 21.088715 29.564772 -3.2738335 -18.468483 8.98652 -12.0880375 -14.414795 17.736607 0.35162148 9.836173 18.725574 -9.519059 14.01408 10.121965 21.264345 -1.1299489 2.5014784 -4.765862 -1.2305591 30.888094 10.142552 -19.934687 -23.901543 1.8737115 4.987339 -10.47263 -2.150745 14.655818 8.80473 -6.3955536 0.9680812 8.648272 15.688107 7.9336424 26.493645 -4.259313 -4.275878 0.44309253 3.2848353 2.848397 11.785267 8.51021 3.0805094 -11.626909 -2.2605243 6.4616594 4.8885603 6.768116 -10.306501 0.85948104 -1.775007 4.1928535 1.7637975 -8.107099 -1.5208441 8.063474 -16.256992 -1.5524626 -0.048164353 -9.277182 -1.0930445 18.201994 -6.7446203 -6.6244965 12.518219 -9.59169 6.968469 -32.01983 1.4130499 -11.904174 -1.1005316 -8.962537 13.2492075 3.2127008 5.5051727 -8.905027 -9.876265 4.7720275 -0.82933587 20.562355 -1.6927675 -11.16225 -1.4244592 -1.8277246 -4.2391167 7.3513575 -7.6638274 8.530889 7.386256 1.4929669 -3.8312001 -6.3026557 16.127525 10.064472 2.4470727 1.4416254 4.804483 3.3409994 -6.2101254 12.419998 -12.468605 -13.128506 -9.6327715 6.7840247 -10.50138 -3.5479143 -10.025973 14.352121 0.55195856 4.6230917 -10.525895 15.35455 -6.9917984 -9.987996 -5.4869766 4.3767133 2.7246695 4.6109185 22.346497 -5.6697025 -7.5941305 13.551568 -8.174139 -7.0437193 -0.95495826 -7.8818836 -1.0053668 17.446957 7.946873 4.1781225 -3.239788 11.948739 9.998326 16.748657 6.068269 11.605627 -4.343888 9.263173 -12.158179 3.556273 5.3648963 7.7630653 9.125486	N-oleoylsphingosine-1-phosphocholine is a N-octadecenolsphingosine-1-phosphocholine in which the acyl group specified is 9Z-octadecenoyl. It has a role as a mouse metabolite. It derives from an oleic acid.
91855699	-4.066716 5.0511856 3.0877676 -0.9661794 0.564796 -17.80158 2.5042572 -0.5964581 10.328647 4.6881657 0.28971946 -4.3631864 -7.0823116 2.544805 3.6802847 -1.8693529 4.4708486 -8.886107 -19.997053 9.434672 -4.999115 -15.6466875 -10.555384 -5.228026 -6.934647 1.7199433 3.98738 5.48493 1.3106376 -7.197209 2.2977977 -2.3071609 3.2304163 8.40101 13.5957365 2.1784124 -4.511204 9.147445 3.5235415 1.1978724 -8.792321 5.0002804 -0.7455079 1.2016566 -3.795048 -0.24666253 -0.25083488 6.3040032 -1.5438787 18.87837 7.2585645 -2.533748 9.406039 2.5785503 14.535087 -0.330567 -2.8023884 9.656289 -2.4384694 -2.5562713 5.4575586 -6.311246 2.79281 4.4005218 -6.9458356 1.5678636 5.4833846 3.1654584 -0.5761548 -6.1691756 1.8395557 4.332401 -11.757785 3.0010955 -0.70563483 -5.5980005 -16.096033 8.750723 -0.07584822 2.038142 -10.481167 -7.572834 -5.8876896 3.2869525 5.6510167 -3.370326 7.9621644 2.4247308 8.193688 -2.4258616 -2.0079339 0.6219921 0.51142085 5.984721 -2.4167185 -2.6699347 9.358288 1.981722 -0.60564226 -3.4098258 8.945349 -0.61224484 -12.9317665 -1.194499 7.419557 2.2864282 -2.7116482 0.8976091 1.8256273 6.2149873 -7.7065353 4.417134 1.4731506 -1.3922323 12.652228 -8.86646 -2.974423 6.141073 8.820248 7.554759 7.4418645 2.4126732 -9.281234 -3.877362 7.0280805 -16.499275 15.699738 8.3986845 -10.687875 8.777545 0.7193948 6.187119 -13.220526 15.800167 18.651205 2.7746103 3.6396837 -2.9522808 17.292164 12.500305 -5.7207904 -0.58712393 2.593964 5.1764946 20.091866 -9.131577 -6.7650785 15.370391 -11.439946 1.0583608 6.887006 3.2475507 -9.888529 4.974929 1.1831794 3.658543 16.444277 8.907093 18.843636 -4.6007576 -17.87928 0.53185445 -9.089702 -1.7672404 5.5242457 -3.077889 23.932365 8.209947 -11.2212105 0.60096914 7.4594474 10.377842 8.291584 -1.010776 -2.6936374 -0.3066792 14.600059 13.765065 -3.7528315 -2.5939634 -8.402521 1.4394841 -9.36581 1.1059282 1.3801092 -2.4507337 1.2821505 -6.6061444 2.9597595 -0.43892932 7.704506 4.6416845 3.2203114 4.8118587 0.9832349 6.403982 2.352291 1.8317561 2.4673092 1.9368179 -1.2444432 -2.4922721 4.5074067 11.866806 3.3734555 -1.1227211 -0.12458387 0.2826321 -0.09866104 6.215472 2.1566026 -2.1853828 -5.499092 -2.6017406 -3.9149766 8.484513 -3.3996031 -0.4034921 5.115514 -4.3861156 -1.0225412 1.6786907 -3.0266364 9.007845 -4.2588744 -7.430972 -8.496016 3.807748 2.3189268 5.3213654 -0.6089901 1.8029745 0.5027775 0.6485338 -1.7065406 1.8479302 8.268769 -0.7953238 -12.375532 -5.81765 -2.0064557 -0.2772341 -0.71324676 -3.2952461 7.23989 1.3966278 1.8137865 -6.162911 -3.0933506 -1.5390098 3.8000388 3.6558268 -4.8123765 5.5163207 4.462666 7.2201576 0.93798286 -12.467154 -5.273284 2.6717632 -5.0666103 -6.080455 1.4106926 -1.5406064 1.5145867 -2.9782586 6.3453016 5.889082 9.843008 -2.8286967 0.61577016 0.586493 2.4622197 1.9864719 12.7174835 12.310318 -2.2059996 -5.7754602 7.210229 6.624776 -1.3564305 -1.1126223 3.3652954 0.5233964 8.836388 -8.356326 -4.3773603 -2.5611143 10.632703 3.09882 7.1515145 -6.962018 16.249878 -2.1543586 3.4975686 -15.297948 -2.7261124 -2.6099446 8.024666 4.4483676	Beta-D-GlcpNAc-(1->6)-beta-D-GalpNAc is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-galactosamine.
132282136	6.361372 22.40318 4.95045 -7.8375297 7.5908437 -29.658709 -3.0427713 16.355202 8.663273 14.840101 14.528722 -15.657803 -4.5087085 11.245015 6.6553464 -7.5217857 9.656116 -1.1807795 -42.659115 17.34242 -22.658525 -24.078234 -22.294235 -20.484692 -19.992685 9.986165 4.2641215 22.436361 -7.8014445 -15.965295 1.0017627 -1.231743 4.535443 19.50491 26.33018 8.923179 0.90150046 26.007614 -1.5496037 3.7497334 -17.307106 -0.1473605 -4.2846007 -7.6736164 -21.854057 -1.1986041 6.7187057 2.050944 -1.8830066 17.614494 23.186003 -1.9149445 16.337332 11.082589 23.447245 -6.2122188 1.7749424 2.158816 -8.667068 -13.623976 4.553118 -16.31363 11.554853 22.601627 -4.841955 -2.4670193 6.1428404 2.978005 6.3638635 0.41683874 0.22733313 9.066162 -25.26732 13.167791 -0.32955363 0.83202845 -23.057272 14.950989 5.6331635 8.207053 -14.49251 -12.309544 -1.0517776 11.290414 4.3106866 -4.32302 15.572641 7.1955843 22.154894 -13.53878 -4.4631405 0.23617688 9.418604 3.732686 -6.8725185 -2.2657194 16.778976 -3.2505984 8.226001 3.523842 14.473381 9.616788 -16.191757 -2.8710246 0.6430668 1.4179178 0.7767414 -0.7011972 8.102813 26.823835 -21.696537 -1.2412353 -11.685713 -2.7987294 19.160475 -6.6226306 -4.056548 4.1923847 17.517466 17.416866 22.199892 1.0910553 -31.121086 -2.0315828 13.8443775 -32.132652 34.76597 18.740747 -8.226527 24.32856 15.695015 -0.5836651 -23.508114 25.230114 34.712353 1.4520558 11.335405 1.2992749 33.836464 20.899944 -6.0109677 -4.7928333 4.781712 18.896894 35.545708 -27.803715 -11.769154 34.94894 -30.508041 5.6314173 20.39425 2.2857606 -27.241817 5.296078 -10.614825 9.177421 27.464878 26.739828 33.283688 -14.384192 -22.853922 1.4205939 -27.057308 -11.4001665 11.00903 -10.8564205 39.441265 17.687447 -20.219934 -0.4231568 10.977813 17.311188 13.399324 -7.3084803 -0.14516145 -6.980926 32.217396 14.260768 -7.0213194 -7.5661783 -0.59219295 -1.9131806 -11.593015 -1.0020715 18.15113 2.3125496 -1.8671262 -7.053728 4.684366 0.7112444 18.783405 17.243572 3.440889 -4.4796944 -4.614578 10.359947 2.9277546 -0.6051693 0.03275284 -0.15635905 -10.052985 -10.579948 15.839591 21.28272 5.5418105 0.32571417 1.2448956 -3.7505913 10.469959 15.408429 4.565667 3.1711137 -1.4995722 -1.3639321 -0.19322625 15.252807 -7.833967 8.0204935 15.090256 -4.1514397 -5.0153847 -7.861895 -9.647492 11.872185 -22.844568 -12.546731 -10.666433 2.8262236 1.411652 0.6351887 0.17061104 13.077709 -7.6854863 -5.88289 -2.44785 2.7555451 24.96312 -3.0983758 -8.448387 -7.2570868 4.5420303 -1.5362422 -1.3501005 -5.557487 15.690442 -0.6717674 2.8878202 -11.303697 -4.916461 -1.1067414 17.36132 8.406412 3.3391824 3.226289 -0.28165877 9.979103 6.846373 -27.66748 -9.436103 -2.8196623 -6.477183 -12.203241 -4.70356 -4.08557 8.791107 -6.057925 10.656489 0.6562477 13.474812 -7.7342763 -2.4442515 5.3083262 13.878306 -2.9449017 26.659794 12.920531 -5.4522586 -17.70357 2.8845284 2.3688645 0.3166588 -8.873387 -7.6155186 -0.23846419 16.265223 -13.033939 -2.3022153 -8.231324 15.04647 -2.969836 16.086641 -6.6358247 22.584408 -5.9956 4.525557 -24.302994 -0.6520943 6.7130027 9.811966 10.605315	Oscr#16-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#16. It derives from an oscr#16. It is a conjugate acid of an oscr#16-CoA(4-).
16736978	1.7828106 9.732227 -2.715959 -4.8791966 1.1043929 -5.200682 -15.718259 3.8755608 -2.27325 5.336448 9.834461 -9.423573 -4.6542096 19.667658 3.5202794 -2.4450004 8.535066 2.6932778 -14.37404 9.399304 -8.390249 -2.641112 -7.8729796 -9.903096 -5.2086196 -0.9648443 -3.2589312 12.696282 -2.9507613 -2.7374735 5.4485765 0.8853224 3.7054882 9.026508 8.805306 1.8745694 3.2394621 6.988438 -1.6619624 -7.2921886 -4.396181 2.1164482 2.6560996 -3.4669967 -0.65811324 -5.366482 9.169445 -7.3123894 2.691349 6.4143248 7.2543473 -3.653316 6.91493 1.21528 -0.9603906 1.9648864 -4.4645095 -1.7430869 -9.575437 -0.81165 0.7493249 -2.6969607 -1.9919564 9.116259 -1.164892 -2.207775 -1.6917422 2.7900171 -0.56506175 2.3584244 -1.9544111 -0.6193797 -5.002327 -0.5684757 -1.2747748 -0.6782862 -5.262262 17.033014 10.466283 8.814681 -5.6776524 -7.000893 3.753542 4.40115 1.4286194 -4.6911407 2.2029428 -2.5466483 15.252959 -9.146033 -5.425317 -7.096218 -1.5181979 -2.2299786 -3.1472094 4.117895 -5.249581 0.08394779 -2.4041476 2.869547 0.4927771 -10.464395 -9.906258 -3.4832435 7.978546 3.7788105 1.2241906 -4.7575717 -1.1277293 6.545371 -5.5216007 -1.7284269 -4.9346824 -5.553177 17.071365 -11.309462 2.1389623 3.5578926 6.933908 9.863855 4.959686 0.036964502 -9.311514 1.0702071 11.512261 -11.9312725 16.193594 6.9807534 -3.7422974 6.588336 4.2509284 0.60475415 -17.620546 8.715254 16.840855 5.177156 2.8455582 -2.0629961 6.813418 10.295324 -4.7771044 -3.1177979 0.15796459 8.157484 8.213085 -3.478733 -7.4047265 11.035679 -13.337693 2.4963212 9.392038 -1.9615759 -12.535548 1.8351052 -5.757028 -0.7128616 7.895682 3.452228 7.070443 -10.551799 -5.9283075 -3.2735946 -12.649156 -4.288691 5.628361 -7.054349 16.392263 7.800159 -3.3305345 -1.8868866 0.6586564 -0.55050015 8.924405 -4.5139685 2.3931496 -3.2894044 1.7321587 3.6711524 -4.536823 2.3615105 4.7042785 -0.81271976 -4.678751 -1.3565786 7.645591 -4.3435698 -3.832773 3.763387 -0.7245054 0.73563224 12.736857 -3.4243305 -1.5369694 -0.32632366 -4.0905404 -1.0079682 -1.689786 -5.2785416 0.6969875 1.367854 8.003732 -6.5128455 2.1668618 6.5090027 2.0511284 6.2824006 -0.19768357 -2.3336947 6.234384 6.1287003 0.08662528 5.826147 3.6792064 4.1059804 6.058877 5.3208303 2.7721705 0.13187215 -7.688266 -2.128966 6.4322886 -17.34011 -7.190298 -5.5729623 -9.54468 -3.4662251 5.198086 -8.515986 3.1798325 -3.2937305 -4.5889535 5.023162 4.6753078 -4.169567 -1.0290897 2.78398 0.9646572 3.5121453 0.6201574 -0.3865936 2.3373265 -12.868932 -8.912841 -0.9280087 -0.80204195 -1.4841455 6.2993274 2.478808 -6.6166115 -0.8433163 7.6753983 6.02297 11.102565 2.3346176 -4.809152 1.4674685 6.415009 -10.861819 -0.12047079 -10.588838 -6.767753 -2.678458 -10.93335 6.996592 -10.51495 -1.730152 -6.761253 0.3391979 3.9738588 9.011274 0.34732825 -1.9274683 1.3393087 5.921029 17.774645 -7.7133713 2.457059 0.026838638 -5.5330005 -1.4474608 -10.717727 -8.210376 -4.415292 8.974091 3.8229277 -6.823809 1.1422167 -3.380635 6.4671226 -2.6812148 -0.8964658 -2.8301532 13.875956 -6.377618 2.2561045 -10.133093 -0.055114515 -0.045057617 -3.7335935 6.042739	Ku-0063794 is a member of the class of pyridopyrimidines that is an mTOR inhibitor and shows anti-tumour properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a pyridopyrimidine, a monomethoxybenzene, a tertiary amino compound and a member of benzyl alcohols.
160824	1.4784737 3.2427278 -3.206183 -1.6473333 0.921176 -1.8822244 -4.2633147 2.012246 0.45791048 1.5888723 3.3507967 -5.940974 0.60657036 5.835812 1.9323297 -1.2438931 3.0761685 -1.7190607 -7.3282957 1.6148431 -0.82656896 -2.8545399 -0.3718002 -1.2946599 0.734944 0.9980793 -1.1522337 3.4241605 -1.0402623 -4.1898184 0.7970551 0.5357209 2.177485 4.1103415 0.6876544 3.5720735 -1.0163937 2.3043406 0.6900595 -0.6297697 -0.73269165 2.143098 1.1767913 -3.6544108 -1.1018206 0.5268284 3.4117966 -1.8790816 1.6081145 2.4449625 1.548775 -1.7372962 0.8039472 1.6985584 -1.1797038 -0.40950832 -0.863722 -3.5203805 -1.8406836 -1.683385 -0.23298636 -0.5144239 0.32926947 -0.7278402 -2.7276857 -0.2829899 0.09709805 3.8705497 -1.912242 1.893785 2.0908816 0.39399576 -2.363204 -2.2808075 -0.9646321 -0.3285896 -2.4531999 2.4776824 5.6362743 4.5367494 1.4211478 -1.9081539 0.6345743 1.8277754 -0.69124764 -0.111530766 0.1254372 -0.20754448 2.7629313 -2.7738333 -2.4209404 -1.2382214 -0.35739118 0.003167238 0.32123914 1.6141975 1.373946 0.60785675 -2.2836494 0.3534162 -1.2119579 -4.544662 -2.7455673 1.0729755 1.8662318 -0.28388298 1.8155388 -3.2754388 2.1259692 -0.19858477 -2.7577012 0.0791392 -1.472351 -1.7528974 4.8349266 -1.0023372 3.0122967 0.32308313 0.5979966 3.0415046 2.060295 -1.0656528 -3.1006722 -1.4746205 2.59263 -3.2365174 4.021509 1.0174552 -0.85177255 1.9004226 2.7702386 1.1482795 -3.4888594 0.9166736 3.623811 1.1093633 0.06330311 0.29700357 2.565627 4.628157 -0.30749372 -1.989594 -2.205653 0.5702739 4.9877124 -3.0755951 -1.4954178 2.7176747 -3.7233531 0.25201184 3.5801747 -1.1776978 -6.6741257 -0.08300316 -1.8731523 0.73232216 2.7245352 1.6296619 -0.36170706 -3.8998394 -0.0009277463 -1.5720408 -3.2492359 -1.4957047 3.7037826 -2.233745 3.8023756 3.582405 -0.2953927 -1.1365333 -0.6980343 -0.6100523 4.2523513 -0.80021244 1.5268313 -0.96367174 2.9296126 1.9070792 0.553193 0.49851948 2.4816244 -0.50687903 -1.3360125 -3.1209667 2.5492766 0.5118996 -3.1965842 1.0893927 0.7980268 1.1119038 3.6239684 -0.35406137 -0.93163604 -0.5148342 -3.2539816 -0.9637073 -1.8722596 -2.1406236 -0.19372767 -1.772404 -0.0884155 -3.526546 0.37083727 0.38855585 -0.19789146 0.9590951 0.25322458 -3.0119376 3.777234 1.4119397 -1.7777803 5.096919 0.58172107 3.1775112 0.9543455 0.7273332 0.2588377 4.4958963 -0.61820614 -2.6502526 0.559035 -5.4998627 -4.21186 -0.03765627 -3.8214896 -1.1816931 3.404451 -3.1425102 0.6747047 -3.5307944 2.6344903 7.1883917 -0.2660855 -1.8778874 -1.7107952 0.836959 0.38651532 0.113508195 2.3424485 -0.4844704 1.2980559 -3.0123599 -1.4441987 1.6435405 -1.5309324 -2.4581378 2.276656 0.23398063 -0.8052012 1.3001668 -0.06001529 2.876637 2.1246855 0.08823985 -0.95369935 1.5787473 0.96042544 -2.1277578 0.75880575 -4.499214 0.818135 -0.96060425 -2.1642745 3.0011775 -2.690399 0.30919644 0.072888955 0.7026126 -1.6976906 3.0706248 0.6427963 0.6282076 1.0752321 2.0769813 3.4877408 -3.903148 3.1760974 2.102727 0.6623209 -0.2783267 -2.1462514 -3.4908254 -0.7742468 3.2941823 1.7480149 -2.8921628 1.7546707 0.96028423 1.2383517 -1.6677542 0.7214678 -0.2210797 2.5570962 -2.575845 -0.18656418 -3.8755927 0.4210481 1.5746021 -2.710356 0.6958178	2,5-dimethyl-p-phenylenediamine is a primary arylamine that is p-xylene substituted at the 2 and 5 positions by amino groups. It is formally a reduction product of 2,5-dimethyl-1,4-benzoquinonediimine. It has a role as an allergen. It derives from a hydride of a p-xylene.
11061975	5.3077097 12.300039 3.8223832 -2.4869246 -6.551289 -26.755932 -4.2879543 -4.190403 19.48951 15.120234 9.273782 -12.520526 -16.96394 24.017979 11.4832115 -0.83796716 25.185028 -11.994973 -39.72802 18.206758 -10.574759 -32.711014 -22.551262 -1.585712 -21.637608 6.673537 -1.0241979 24.248043 3.4802775 -13.811254 7.8023314 0.18657468 1.0380784 17.022068 35.724983 -4.8887463 -7.8239236 18.602625 -5.194887 -3.4533603 -23.355377 10.560137 15.685264 -5.166663 -3.6529107 -4.034759 -0.06631306 6.3709164 -4.706672 29.714256 15.99607 -13.369254 17.72693 -0.42343602 19.716503 15.3583765 -7.744857 23.047688 -7.674969 -1.8693851 15.270639 -18.32014 -4.4738073 26.103247 -11.207895 -7.881289 8.729317 12.13029 2.2053707 -16.957022 -10.491157 5.9400215 -21.607918 4.129088 8.536191 -12.162854 -19.154596 28.094927 3.3170128 9.525578 -14.332851 -8.147263 -5.7076926 13.967299 8.357664 -10.853964 15.798481 -5.62368 22.354471 -8.656784 5.819199 -3.6564069 -7.0673494 3.2080834 -5.557462 0.86622393 8.020887 9.073227 -6.4013553 -10.046654 14.776557 -14.886179 -22.687399 2.0049498 22.39387 14.267168 -7.186988 -11.837786 -4.5062428 16.592834 -17.527254 14.443953 11.705117 -4.550982 30.667265 -19.3892 -5.566843 3.2577426 21.406479 18.24199 13.931854 9.409712 -18.147783 -6.322313 19.787548 -39.767857 30.156145 12.024534 -20.911472 18.972063 -1.3975577 6.590595 -25.856913 21.879927 38.47623 12.618111 12.019373 -0.48891732 26.83563 25.850628 -15.518656 0.119023204 5.924771 7.5838275 24.489471 -14.320866 -18.77964 24.578896 -20.415565 0.5884097 3.300706 3.7955182 -17.076242 7.8051248 5.573824 6.3732233 26.442472 16.51574 31.14405 -11.489918 -26.112606 2.9148135 -14.220142 -3.1946461 -7.764513 -0.9641859 47.133442 12.732534 -21.715176 -6.531297 12.711144 22.59925 8.652821 -1.8658472 -8.796631 -3.5155354 9.2072735 19.631058 -6.203847 2.3814106 -20.775131 8.423481 -21.94117 -1.164911 7.5367355 -5.1356964 -2.8850179 -7.3044157 6.744765 -0.21244815 16.811884 10.667774 5.7986684 1.2533646 9.386123 8.613513 11.379722 -0.75638986 5.341545 7.786497 6.8776975 4.5309496 11.615824 27.107903 12.101202 3.9408908 4.612713 0.39468813 2.3371375 16.601412 3.1292877 -5.045748 -17.701868 -15.658876 -3.5893078 12.045365 0.4308298 -2.318769 4.9801755 -5.0570765 4.5189366 -11.796246 -4.9819903 9.269819 -2.9919481 -23.060665 -16.097523 5.418635 9.223582 12.442949 1.151712 5.1628094 9.406759 -0.92324317 -1.864666 5.6285224 17.037264 0.034140557 -21.892258 -20.400457 -10.853009 -2.052979 -10.003403 3.1920147 2.273232 -0.41388378 -0.20864758 -0.8988532 -8.951543 -13.085112 5.3905416 4.23622 -11.855598 10.6609 10.045788 21.90558 5.9032793 -22.726645 -4.983947 5.9514775 -21.98522 -3.4500675 -3.8500814 -0.8796226 -2.9030588 -12.541806 10.73499 3.073722 17.745014 -4.2853518 2.8267312 -2.7320943 -4.7054477 10.262032 27.791681 14.97304 -3.7867806 -4.67093 2.383061 2.0058458 -10.806126 -10.088438 0.86286217 4.0105786 8.466584 -17.87066 -23.422268 -6.827584 25.12479 9.715149 8.958157 -11.161279 38.04271 3.5631711 -1.5474908 -33.180027 -0.12494987 -10.998598 10.746764 12.342181	Rotundifolioside A is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a trisaccharide derivative, a cyclic ether and a bridged compound. It derives from a hydride of an ursane.
91852565	-2.7521012 5.8122153 3.5026038 -0.27087873 0.72530854 -17.517529 2.028858 -0.7271443 10.5153265 3.866263 -0.590683 -4.69747 -7.5353446 4.685976 3.7816615 -1.6227127 4.400619 -7.7226243 -20.280285 9.255529 -4.651026 -14.09407 -9.6657095 -4.783852 -7.577389 2.1845257 2.7661164 4.871943 1.5171727 -6.018652 1.8328133 -1.4839565 3.2340827 7.8509774 14.077878 1.1348426 -4.1756477 8.409344 2.8220565 0.64316356 -9.513257 3.76189 -1.0776534 1.3388935 -3.206098 0.29664394 -0.28162125 5.712321 -1.2045673 18.004267 6.3644185 -2.3008249 8.570698 1.222569 13.384496 0.22230981 -3.0379663 8.496222 -2.4383204 -1.9439628 4.465403 -6.3731027 1.6812776 4.425059 -5.728406 0.4613417 4.096507 3.5510724 -1.2342583 -6.726419 1.5613424 4.226889 -9.121444 3.4891093 0.2938763 -5.231242 -14.228342 9.245554 -0.9381458 1.7009411 -8.236179 -7.0451517 -4.893903 2.5701547 4.497801 -2.1433365 8.137032 2.2365417 6.9072857 -2.8636944 -1.2964586 -0.3790295 0.18377727 3.8861623 -1.3760153 -3.2869532 8.414808 2.5398567 -0.38352722 -3.1981668 7.9770207 -0.44622272 -12.092664 -0.716269 7.9563146 2.9648066 -1.1668825 1.8736503 1.9121376 4.3502665 -6.6711283 4.659981 2.9798687 -1.982728 12.3157835 -8.447317 -3.3784652 4.862815 8.819742 6.832834 7.771164 2.1749978 -9.815987 -3.6284885 5.3704557 -16.023691 13.742388 7.438698 -10.654059 7.7557883 0.063385844 4.883779 -10.843662 13.569562 18.433414 3.3033304 4.515455 -2.6536517 14.458909 11.655203 -6.0465946 0.12395858 3.2279313 3.9275541 19.134075 -6.9190106 -7.024159 13.852621 -10.860406 1.5955778 7.795208 3.025146 -8.983206 3.893345 0.28858566 4.723792 15.620548 8.16426 17.078577 -4.3215203 -15.95384 1.0527369 -7.6485868 -1.3697412 5.095903 -2.5385525 23.761301 6.897123 -9.139837 0.22647747 7.0527883 9.7075405 7.4859667 -1.773582 -2.4071786 0.81681323 12.203008 11.400011 -2.872544 -1.1672814 -8.750936 1.4946773 -9.038385 0.3749206 1.3500116 -2.94078 2.5824156 -7.1106434 2.3496327 -1.0813993 6.8036776 4.5593266 2.4843717 5.0569954 0.85266775 6.704564 1.728485 1.5980117 1.9822819 1.552204 -0.14186186 -1.682064 4.4807296 10.877142 3.9080217 -1.0427881 -1.3622355 0.1777792 -0.062051885 6.449244 2.3461246 -1.7293985 -6.1820164 -2.7358017 -4.2968283 7.596896 -2.6345282 0.23651484 4.796244 -5.3888125 -1.4797317 -0.2934805 -1.5379779 8.467896 -3.480579 -8.040956 -8.264466 2.477348 3.441598 3.7281 0.26460582 1.7389762 1.696367 1.6407659 -2.310881 1.1179405 9.084192 -0.43181366 -11.43793 -5.4012613 -3.0773613 -1.5788453 -1.3376265 -1.8755296 7.4730954 1.8535366 1.3086532 -6.058815 -2.3584864 -1.6958416 3.170474 3.3312511 -5.233431 5.3067565 5.567305 7.595414 0.33708924 -12.406346 -5.8342023 2.9383245 -5.8786907 -5.271617 1.89013 -0.63827217 1.4325509 -3.1957688 6.542481 4.4008646 8.259334 -1.655598 0.5005607 0.9875789 1.3756037 1.0814248 12.558052 12.680697 -1.2648215 -5.720703 6.4863915 5.8496084 0.10633218 -2.237974 2.233167 -0.13860722 8.389277 -7.747737 -4.6967564 -3.446256 10.187838 3.3643856 4.793342 -5.7690587 15.4875145 -1.4218298 3.537374 -13.252861 -1.9819783 -2.9422777 7.213277 3.9777708	Alpha-D-Manp-(1->6)-D-GlcpNAc is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-D-glucosamine.
7017	-1.7623131 4.0062113 -1.1106719 -2.2084124 1.3232758 -5.250928 -5.195637 2.0340478 -4.2514205 1.6177742 3.1340735 -2.4471805 0.8891879 4.3393154 3.637481 -1.484484 1.3821794 1.0174723 -4.968266 2.784179 -2.7844677 -0.11162123 0.6959063 -3.867302 1.4889101 -1.3363342 -1.4444733 3.6855934 -0.9884052 -2.682145 -2.0199165 -0.2933097 1.6078378 0.6273601 -0.8966227 3.0488877 2.140789 0.45204222 -0.0787143 -0.45506963 -2.2606215 2.0497484 2.5099072 -2.6740177 -1.7811875 -2.1700377 5.790208 -2.529679 -0.5343735 2.0734956 5.0976243 0.4167329 1.6892992 1.3399595 -3.510831 -0.4660238 -3.070715 -4.0764284 -4.054768 0.39343148 -0.67736524 0.15198067 -0.50377005 0.7739519 -0.37930548 2.2223153 -2.03539 -0.26938975 -2.3054006 3.1494868 0.21039218 2.3819535 -0.82692045 0.91084516 -0.8175819 -1.5961876 -2.5586367 4.851378 3.1388881 4.7877893 2.604598 -1.8141446 1.4351013 -0.36224186 -2.4881444 -1.4019969 1.9383616 -3.5916033 5.296643 -0.903096 -0.41354808 -6.425527 -0.33023444 0.6200939 1.2449522 0.7814545 -1.3566622 0.027139254 -5.443997 -0.14870952 -2.7187245 -2.5447986 -2.9736867 -1.9660007 3.2579298 1.0637761 -0.27301776 -3.4862673 1.6321462 -0.77800524 -1.3653212 -3.9698422 -2.920466 -1.8495452 4.5604334 -3.30556 2.8980803 0.5082732 0.15055224 3.5265434 0.341968 -0.2009206 -3.471374 -0.38846767 6.5222683 -4.0163026 1.2401812 3.5162604 0.3587299 -0.6795805 3.2958965 0.68203264 -4.715989 0.01026392 3.824256 3.3383553 -3.1047263 -5.0044436 -0.91724545 2.9244685 -1.4688408 0.4005708 -0.36182454 2.965935 7.640932 -4.2477016 -0.5816348 -0.48434877 -4.0240197 1.601275 8.308721 -5.445067 -9.104773 2.2577746 -1.7302538 0.48183727 1.4492801 -0.81297106 -0.22879554 -6.4499664 -0.05925922 -0.64445215 -2.3407004 -1.4912459 4.039256 -0.82405525 7.6556945 2.118233 -1.4055983 -3.0732756 -0.7566286 -1.4431224 4.532295 -0.5659046 3.184383 -3.2479982 2.88351 -0.9516269 -4.982758 0.12051019 6.2243924 -0.38543096 -4.840662 -1.2896999 2.638913 0.66246253 -5.6561036 2.2139785 -2.4733324 0.14421368 4.644592 -2.3112514 -0.29442027 -2.1907647 -5.278843 -2.0568223 3.2846599 -0.29022563 -1.1300417 -0.41126305 1.4835258 -7.7601676 1.26593 1.660289 0.7003948 0.4686662 0.5171417 -1.8358907 5.022553 1.8229449 -0.6426335 6.1940064 0.7644466 1.2426908 3.6050417 0.32555443 -2.2054403 2.277944 -0.22950333 -3.4404626 1.9485191 -6.441452 -3.5621986 -2.8468485 -5.238578 0.75439215 5.2859936 -1.4638996 1.0975634 -2.7969294 1.721862 6.5198736 2.6640959 -0.87392455 -2.548763 -0.7810188 -3.243822 -0.032592945 0.8699777 -1.5143013 -0.7571382 -3.9389982 -3.2438521 0.47265902 -0.7154999 -2.6842782 2.2193494 -1.1584449 -3.3604045 2.4209347 0.5128295 4.9082303 2.9402714 -1.5337622 -2.148394 -0.05181805 2.540403 -3.1427937 0.20572883 -4.5079 -1.503396 -1.6340424 -5.313641 2.5047507 -4.8378277 -1.9204423 -1.9518185 0.9494952 0.05583895 4.1054797 1.9620957 -1.3393052 0.91363823 6.553654 6.7628026 -2.8607886 2.8227777 4.133058 0.35161346 -0.7454344 -4.8899593 -6.049443 -3.5165722 5.4024906 2.1353238 -1.9915718 4.0355167 -0.8241074 3.5871625 0.17569104 0.5346919 1.7286742 3.7139134 -1.4106609 1.8112249 -2.324402 1.5923892 -0.1380578 0.34023315 3.24058	Biphenyl-2-ol is a member of the class of hydroxybiphenyls that is biphenyl substituted by a hydroxy group at position 2. It is generally used as a post-harvest fungicide for citrus fruits. It has a role as an environmental food contaminant and an antifungal agrochemical. It derives from a hydride of a biphenyl.
25920884	-5.885672 11.04256 -3.282863 -7.33061 6.827157 -14.181766 -14.512309 7.532241 -9.107214 1.9162252 8.515204 -9.271545 3.5728621 12.24452 8.7894945 -3.649496 3.770101 2.2919478 -15.927279 9.222503 -9.975854 -2.1626568 -0.37933883 -12.919872 2.2724442 -1.7879969 -2.3151417 11.68322 -6.0131845 -8.228782 -2.7781203 -1.018436 6.7499094 4.0485597 -2.1560361 9.684046 4.352264 5.301759 1.2987548 0.82900196 -5.4232965 5.3120823 3.1603122 -8.033485 -3.693967 -7.107539 15.353262 -6.4966345 -1.5798267 6.9142637 13.01583 1.4098219 6.9897676 5.7589545 -4.8606243 -4.3314557 -4.0517178 -8.955689 -11.267309 -1.8977565 -3.2376788 1.5228615 -0.93208593 1.8027407 -2.5495207 7.1602015 -3.5922403 -0.50426215 -3.8616102 6.6735682 1.2162231 6.3977327 -5.567655 2.142473 -6.6476145 0.30501115 -9.156246 11.293184 10.656947 16.024097 3.9805725 -5.1254215 2.830312 2.4034293 -4.118756 -2.0781188 3.8028674 -5.586231 14.679283 -4.0746202 -5.8103914 -14.3767605 -3.3500326 2.460916 3.6621358 1.2259529 0.030528918 -1.6473542 -14.207113 1.878611 -5.72618 -5.773726 -9.361834 -5.2473497 8.093219 -0.08741732 2.5636725 -11.692 2.5328906 5.3169065 -6.322552 -10.3146715 -9.17097 -4.437015 12.331669 -9.572589 9.415952 3.8864088 2.6756434 12.339037 4.3074512 -4.4047437 -10.922755 -0.96171904 18.9491 -12.3587885 10.855489 11.428494 0.41006398 1.0373464 12.439106 1.1277072 -13.599983 5.0563936 13.472383 7.194058 -8.73422 -14.602932 2.6139379 12.035982 -3.4601836 -1.7800918 0.3115541 8.531329 20.252172 -13.676121 -3.4078403 2.6430461 -14.556282 4.887383 21.59998 -9.410016 -22.564564 3.3615892 -4.38866 -0.95238733 7.6470957 -1.2397728 2.4532022 -16.961529 -1.8586676 -1.565388 -10.247137 -5.7194695 12.947156 -8.201288 18.463623 6.683865 -4.380279 -8.200418 -3.3512828 -4.7645183 13.808834 -4.5973945 9.525501 -9.278699 6.9923964 -1.4207499 -12.527747 -1.430711 16.968866 -1.8620081 -8.131377 -3.2262702 10.246992 1.1741972 -14.071532 6.993209 -5.4267673 -0.0053583235 18.013704 -6.955728 -0.97389597 -5.1512165 -12.344399 -5.1058345 5.431247 0.22253373 -1.8938216 -4.4430885 3.3865051 -21.901226 4.3494897 3.008336 -0.51860636 4.937326 0.29002753 -2.3709946 13.551408 7.305713 -3.978869 18.00844 4.061629 5.2899103 12.211344 4.25301 -7.1472974 7.7069807 -2.5616844 -6.3448744 6.156614 -18.221964 -14.917116 -7.7527175 -14.897755 2.351779 15.168745 -7.851421 3.382841 -7.52216 -1.1532707 19.125479 4.2097588 -6.7242785 -6.361113 1.1001458 -3.8196552 0.36029652 3.875433 0.048410937 2.0172298 -10.626943 -7.623919 -0.18166026 -0.6701326 -6.655447 8.745534 -1.567992 -9.121062 6.3463087 2.9398434 12.655186 10.800822 -2.8187337 -11.678366 0.7289342 9.05783 -10.6136265 3.7566237 -13.594356 -3.0284913 -5.6479187 -12.109387 7.782958 -13.880181 -2.5974379 -3.7689714 4.475264 1.1897054 8.823905 5.110642 -2.4301994 3.2345803 17.76608 22.646688 -10.896809 7.4331546 10.6878805 1.7006254 -0.13949284 -13.245548 -18.131706 -9.694025 15.077448 8.434479 -6.781746 10.040232 -1.8866463 9.336916 -4.464554 5.139042 2.5716414 12.487239 -5.3317604 4.6560826 -7.47566 2.4745069 2.0915587 -0.50926715 8.730803	1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea is a member of the class of phenylureas obtained by formal condensation of the carboxy group of (3-{5-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl}phenyl)carbamic acid with the amino group of 2-phenoxyaniline. An inhibitor of tyrosine kinase. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pyrrolopyridine, an aromatic ether, a primary amino compound and a member of phenylureas.
86289858	2.2652326 5.257025 1.3294268 -7.755616 2.198626 -10.371143 -1.6750134 6.3440723 -1.6319559 4.5448055 3.2772846 -10.027998 -3.4639745 -0.26734385 -0.54956776 -2.504336 0.14492252 3.3735735 -17.328314 3.562322 -8.462784 -10.562095 -3.00753 -15.817201 -5.98787 8.882724 1.1108737 11.826387 -5.4472547 -6.41514 1.891721 -5.0870667 -0.26041245 8.888268 12.500713 6.9245834 -7.320852 18.66029 -4.4279466 7.10422 -7.6534834 -7.377776 -0.012196198 -0.6637635 -10.998233 -1.153279 -2.9012985 4.382602 -0.20311177 13.712488 8.624947 2.218673 8.669181 4.274648 8.92061 -6.777911 0.98075855 2.6482906 0.57668096 -3.4225307 -0.86970115 -13.593182 2.1528199 15.893139 4.7484083 -1.0035372 0.4966593 0.3162433 2.9052882 -5.0454726 -0.038232505 0.27085838 -8.03972 9.237324 -1.7498789 -1.6044966 -5.850994 10.096521 1.5376947 3.5890439 -12.57144 -4.9162884 0.46485457 7.7518854 4.753381 -3.7935507 6.006686 3.4672382 15.583034 -6.8864293 1.5844028 6.827551 5.7277827 -0.86628246 -0.060672782 -2.0542064 2.2783258 -1.5127258 5.2082562 6.0024085 8.839755 4.2866898 -8.892918 -2.9835806 -4.381677 7.5462327 -1.1966172 1.9901639 2.9740584 12.17337 -8.156443 7.0132537 -6.469341 -1.3874786 6.890174 -5.4375873 -1.9666612 6.146849 9.090687 11.664486 13.50799 5.7504587 -12.252911 -2.4697447 4.8586693 -20.689346 12.025138 12.9125395 -4.948342 7.225389 11.824015 -6.615925 -9.254019 8.943956 13.012034 -1.9091227 6.517725 3.2766407 18.324205 2.8095632 -10.552375 1.0353513 0.17532991 6.82329 17.374123 -17.023874 -8.563436 16.93291 -12.296586 2.785378 6.664409 1.1065335 -9.369699 3.6434603 -6.650227 6.4813538 13.161638 14.233564 20.158934 -2.1385372 -16.187294 2.1381688 -8.623867 -7.73072 7.841549 0.49976453 15.226736 12.580425 -7.896158 7.181435 6.5400405 12.542151 0.89996827 -0.31850442 -3.607345 -0.97290975 18.655643 9.463169 -14.403726 -14.53585 -0.8378407 1.1403497 -9.549994 1.7865089 8.389077 4.4462047 -2.8302994 -1.9537436 7.2451344 9.9724655 6.246421 15.728878 -2.7499604 0.12818044 -0.6062861 4.5017495 1.5591706 7.8138595 6.944503 2.5681763 -7.8784666 -0.7337062 5.973248 8.455647 4.3084865 -9.495598 -0.033784788 -0.28793705 -0.16756538 3.4082544 -1.8493894 -1.7594838 1.9176981 -11.460351 -1.0906454 1.5378428 -8.048582 -2.204814 9.180139 -6.366716 -4.1554613 5.783533 -4.9666853 7.673955 -21.021965 -1.056382 -8.939999 2.4586933 -5.567735 9.086509 0.46965435 2.8070464 -4.8997183 -4.0657578 -0.29200894 0.51834714 15.772525 1.1971684 -8.820764 -1.7130728 -2.0921946 -4.289092 2.5002642 -2.4690783 7.7596674 4.071876 2.6019063 -4.4984307 -5.243568 4.928544 8.686726 0.28072435 -3.2840831 5.051768 2.0551581 -0.5678432 7.8968716 -13.111564 -8.911691 -2.4395947 -2.1517417 -7.921781 0.07645708 -4.880669 6.0800304 -1.6027395 3.188844 -7.522751 10.60867 -3.8564332 -5.91345 -3.4098759 1.560385 1.7355664 6.4007106 14.732622 -5.5364146 -8.457008 7.4680824 -3.5902948 -6.158848 -3.3517416 -1.0063684 -2.8486793 10.512632 -0.7648434 -1.1418096 -1.5051154 10.607512 5.526615 8.23409 -1.0008011 12.369641 -1.5264903 3.4512079 -14.346425 5.6820283 -2.1361334 7.1152053 7.9835563	Bhos#40 is an omega-hydroxy fatty acid ascaroside that derived from reaction of the omega-hydroxy group of (3R)-3,22-dihydroxybehenic acid [(3R)-3,22-dihydroxydocosanoic acid] with alpha-ascarylopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R)-3,22-dihydroxybehenic acid.
251524	1.2085575 2.116166 -1.9158745 -0.39106876 -2.0117817 -2.8426414 -1.0603431 0.41804618 0.73375374 1.0067716 0.49293336 -1.1154716 -0.46514955 1.9682093 -0.36027327 -0.70848763 2.6306508 0.47590333 -2.5704458 2.327998 -1.552674 -2.4335496 -2.2628832 -0.9881176 -1.5924537 0.14398214 0.09086889 3.3026013 -0.52675605 -0.8942522 0.4449451 -0.039312452 1.5978589 2.6390147 2.8467786 0.91099155 -0.04878393 0.7879955 -0.14724693 0.72850645 -2.093557 2.1251912 2.3580503 -0.29366642 -0.6148493 -1.3912106 0.9737827 -0.5314253 -1.1536 1.3640131 1.9732511 0.04865603 1.1028311 1.6548443 0.44238004 1.9809053 -0.6390028 0.31123304 -0.20984128 0.102687046 1.1099013 -1.3741839 -0.8399094 1.9441106 -1.85966 0.7293886 1.6533949 1.888613 1.2950265 0.17539987 0.2040948 0.7681876 -0.7330455 -1.0501162 1.1791171 -2.5043871 -1.6861249 3.5631618 1.726927 1.8704143 -1.3552492 -2.260927 0.68239784 1.8781707 2.0231462 -2.305175 -0.36103016 -0.74038154 3.1405234 -2.0241039 0.56837016 -0.31842795 -1.528769 1.5133535 -1.3689948 0.6679299 -0.089785814 -0.1307222 -0.71987295 -1.0360826 0.4989981 -3.2548027 -2.9955895 -0.75546384 1.8924831 0.73324674 -2.0814908 -1.7331557 -1.1778492 1.1750134 -1.1203634 -0.09230673 0.05479595 -0.24616691 2.2122893 -1.9395497 0.042899832 0.3319744 2.1372757 2.448008 0.66083026 0.25119358 -1.8297285 -1.577236 2.4546874 -3.2955031 3.9994721 1.7104925 -1.5585308 2.4841735 1.370276 1.1205435 -3.5658 1.8408755 5.243833 0.996652 1.9006184 1.6119045 3.1425586 2.687592 -0.589921 -0.8354864 -0.15107457 2.2914424 1.7444968 -1.9013324 -1.6914793 2.6074605 -1.3866421 0.0023067743 0.28357434 -0.5949121 -2.773323 0.6888196 0.5669802 -0.69661975 3.7820468 0.76118594 1.6772442 -1.9907913 -3.6007829 0.19061558 -2.0603702 -1.1542267 -0.91403776 -1.7726986 5.120372 1.90691 -1.6958482 -1.6331178 -0.2635682 1.0210903 2.061726 0.10627619 -1.596378 -0.5172824 1.0098398 2.4910994 -0.27798572 1.5108101 -0.050434366 0.16485883 -3.43486 0.007885516 1.0489835 -0.048678063 0.05332029 0.027908057 1.0497947 0.10432192 1.8928429 1.4165431 1.978674 -0.16467342 -1.0629411 0.7123554 2.5155628 0.009199977 0.21741877 0.5316945 -0.84057426 -0.96647936 0.9819959 3.614893 0.21547693 1.0442988 1.0416418 -0.5787311 0.52995676 1.5582008 0.9911705 -0.13080621 0.24178958 -1.3453745 1.7958963 0.96583873 -0.36902678 -2.2418172 -0.10350124 0.14379038 1.0676184 -1.7245479 -2.050612 1.2188439 -1.1039084 -1.7824652 -0.5126763 0.5428246 -1.0358646 0.24869953 0.38479435 -0.3455609 1.6607888 0.22186388 0.19429344 0.531198 1.0784783 0.3769595 -0.60597163 -1.8364396 -1.2858504 -3.019721 -3.0571692 0.66372675 -0.602715 -1.4196748 1.1048586 0.81693906 -1.6665484 -1.8529615 2.84881 1.4275194 -0.66291237 1.4454453 -0.2605133 1.7624557 2.7497694 -2.3086982 -0.18245193 -0.8336664 -1.8640819 -0.99317133 -1.147464 0.3546738 -2.8105638 -1.1724458 0.70574766 -0.3778103 1.9243238 1.0225447 -0.28144115 0.001540564 0.7516643 1.9646895 1.9504377 0.12443403 -0.19665417 -0.7907858 -1.4850707 -0.72681916 -3.852006 -0.7599705 0.63522947 1.3110808 0.9662572 -2.8559499 -2.4328868 -0.27930194 3.2689304 0.83616513 1.6759186 -2.1103694 3.7683454 -0.57158244 -0.56404614 -4.2375326 1.1061263 -2.510703 0.5865642 2.6386566	5-oxotetrahydrofuran-2-carboxylic acid is a gamma-lactone resulting from the formal intramolecular condensation of the alcoholic hydroxy group of 2-hydroxyglutaric acid with the carboxy group at position 5. It is a gamma-lactone and a monocarboxylic acid.
10632596	-1.7623714 5.6273284 -3.3321283 -0.5847539 -1.1100075 -2.3821692 -4.647157 2.7421978 -1.8255773 1.1076038 2.0495486 -4.6199646 0.50646114 6.5895605 0.34613407 -2.3178794 2.7880404 3.4943178 -5.5832367 1.5252961 -2.7693143 -0.49873513 -0.7516556 -3.7202916 -0.17157933 -1.8567185 -0.6327154 3.6401844 -2.9062335 -4.0968266 -2.537284 -1.3176099 1.6597785 2.5327044 0.61346424 3.6393201 1.3246602 0.7720668 -2.3246002 0.69785064 -0.47987762 0.67417693 3.0596645 -2.7757952 -4.0677695 -0.9003162 3.851413 -0.9149875 -0.64280266 -1.188031 5.564213 0.75811905 1.5707812 2.8537064 -4.336213 -1.9485797 -1.0527135 -5.7210264 -2.8437667 -0.37807587 -0.8473789 1.2135907 -1.2412105 1.2066292 -1.3900115 2.2089636 -0.41507196 1.6768221 -0.70690143 1.7156314 0.7423763 1.5835464 -1.1271608 -0.1822444 -0.42865893 -3.4246068 -1.20175 4.8919544 4.8346305 6.4394846 1.2931402 -3.6591334 2.4234297 2.7082438 -2.2312446 -0.5589652 2.4384184 -0.66492707 5.6516237 -3.7361002 -0.946803 -1.7036313 0.4927473 0.5258344 -2.1660147 2.463646 -0.25889847 -0.28322098 -3.5985007 0.6913958 -3.399746 -1.9291272 -4.705483 -0.9217199 2.7675822 0.79945546 2.487153 -3.470175 -0.49769014 2.8573298 -1.8310896 -3.8212986 -4.559376 -2.5071173 4.486923 -1.4978116 2.4322603 -0.13302219 1.2023162 4.4462323 0.76042736 -1.542454 -6.7490005 -1.4709201 5.128256 -5.4836445 5.233654 3.500268 3.0804663 2.7041345 5.584818 -1.5387505 -4.7080975 0.70567995 7.110045 1.2613996 1.3141519 -0.92512274 0.87109244 5.269715 -1.5720395 -0.24414219 -0.21802495 3.3097882 7.8009467 -1.4877827 -2.3081858 3.545492 -2.7985985 -0.25157118 6.563821 -3.3314116 -9.700764 0.29956797 -1.3423582 -1.6955705 3.2076168 0.22957468 1.1358712 -4.4055295 -0.40022263 1.060641 -6.901985 -1.3407842 3.7713377 -3.3153594 7.770942 2.3475773 -2.3711836 -2.900028 -0.5523963 -0.25031486 5.2760854 -1.8058262 1.9769492 -3.5509553 3.1189213 0.9957197 -4.0279684 1.4162623 4.6109776 -0.28547513 -4.111309 -1.9565551 2.5451345 -1.0206337 -3.9528768 4.72167 -0.49963513 -1.2124021 6.026646 0.957929 0.8313402 -2.0838816 -3.5093977 -0.23567839 2.1300368 -0.31312472 -0.872445 0.27003023 -1.0142974 -7.6841335 0.06886568 2.5216353 1.0052979 2.143082 1.6724484 -4.738081 4.131901 1.4852278 1.3165112 5.375204 3.458503 2.0704234 3.6952586 -0.7871189 -1.8128477 1.0194039 -2.0535462 -2.1631095 1.8508711 -7.3253927 -3.858514 -2.5536866 -6.483049 -0.9612887 4.1222873 -3.2678804 -0.34175426 -4.0059032 0.47649014 5.201756 2.662102 -0.904753 -1.8750045 -1.2433021 -0.05560337 0.31299642 1.8337437 -1.3623931 0.04173357 -6.9557476 -4.269025 -0.12893015 -0.017787332 -2.6552777 4.020518 0.59608805 -3.2837076 1.8529925 5.2103124 4.268313 1.90924 -0.933468 -3.622421 0.07387385 3.2351553 -3.9036496 -0.38850877 -4.6207747 0.17448115 -3.327132 -5.8427553 2.322161 -4.561053 -0.7616411 -0.7941134 0.9526868 0.84084445 2.9931426 2.0375051 -2.150778 -0.33564928 5.6903677 5.941859 -0.8549922 2.003803 2.583574 -0.70454484 -2.7063277 -6.4898233 -5.4393363 -4.2643967 3.195779 4.27691 -1.7982333 1.6016331 0.2750193 4.0557847 0.88416123 0.2839871 0.8973829 6.5033817 -2.039002 2.8564713 -2.887542 2.357069 -0.5686958 0.20502323 2.9381006	1-(2-phenylethyl)imidazolidine-2,4,5-trione is an imidazolidinone that is parabanic acid substituted by a 2-phenylethyl group at position 1. It has a role as a metabolite. It derives from a parabanic acid.
104272	1.2911396 2.1590836 1.2362261 -6.9718924 1.3692745 -3.6979604 -1.3691757 4.791326 -4.616656 2.833527 3.5857344 -9.219042 -0.33731255 -1.8574545 -1.90691 -3.391767 -2.8089616 3.4853165 -7.0782285 -0.8135314 -5.792513 -2.946002 -0.9188158 -12.010798 -2.163712 6.8255987 0.36241335 8.196523 -5.033511 -3.9498224 1.8516008 -4.2012124 -1.5717084 5.0044394 6.8703785 5.0519648 -5.8082986 12.052823 -3.754825 5.9232984 -1.7748742 -8.887664 -0.6194448 -1.7129055 -9.282894 -0.7538681 -2.0577762 3.2045007 0.5462223 6.8695893 5.3300123 2.8413312 4.745327 4.4018445 3.3621242 -6.935901 2.064123 -1.326617 0.7601581 -3.489921 -2.9355526 -10.072144 1.8014237 11.418305 5.4436083 0.23539151 -0.46365163 -0.26956353 1.470769 -2.6540387 -1.0430796 -1.1597811 -4.2489676 5.048788 -2.161797 -0.36574855 -0.42573965 6.0879107 1.175605 1.4441781 -5.9752593 -0.48783132 -0.20230134 5.818912 2.2307973 -0.5474003 3.608436 2.1230314 11.65962 -5.2903504 1.2847494 5.534433 4.8571815 -2.0850956 0.66447484 -0.51015 0.063882574 1.0048852 3.7456112 7.936056 4.539462 4.497476 -4.3055205 0.068156146 -7.1481504 4.8887 1.2077667 2.9769835 3.3528543 7.8333526 -4.4946046 4.830638 -7.1233664 -1.7157075 1.2789208 -1.9543136 -0.6861613 3.5649736 4.526136 9.684851 9.86893 5.0488315 -6.9007177 0.81834906 1.9244106 -12.462466 6.1582117 9.281542 0.83283114 4.07552 11.2608185 -7.3921127 -3.854656 3.2849822 4.883925 -2.567196 4.310916 3.290993 12.313488 -1.2864237 -7.8410378 1.4325659 0.18662533 4.439246 9.246854 -13.366968 -5.5151954 9.461926 -7.4834247 1.2283844 2.9375932 -1.3457015 -5.944724 3.7596684 -4.8231544 2.6382477 4.4383044 8.986923 12.378131 -0.0544032 -7.3407764 1.6522014 -5.262263 -7.2773805 5.991496 1.94502 5.010548 8.247887 -3.2474856 5.888702 2.7992625 7.996517 -1.6992041 0.7049686 -2.9453166 -2.2421904 10.884964 5.1337557 -12.702218 -13.105738 1.1120695 1.1310652 -3.565231 1.3382119 6.2035513 4.3059254 -1.2501087 1.4446156 4.6336484 9.066144 2.3641603 11.208478 -3.6304834 -0.525776 -0.49970198 1.2046216 0.21234334 6.5811486 5.1177874 1.9427884 -5.727954 -0.6611315 3.3776202 4.3114877 1.5245245 -7.717051 1.0760779 -0.094432026 -0.00108926 0.2021759 -3.1711383 -1.7195628 3.2241352 -8.447857 -0.9233704 -1.2507629 -6.536464 -0.15922499 7.188982 -3.7161627 -3.4928563 3.8348904 -4.357288 3.6882381 -16.12368 1.5122614 -4.290822 0.7458863 -6.1679115 7.3758435 -0.20677704 1.942778 -5.6855197 -3.4486532 0.9827191 -0.3384083 9.299068 0.8444016 -3.121812 1.6233644 -2.3091094 -2.7275033 3.4673836 -2.2621186 3.6529062 4.2601767 2.1327329 -2.5870357 -3.9863942 5.785809 5.2763357 -1.3441354 -0.92006445 2.6138365 1.1098406 -3.2063234 4.4571276 -6.6743965 -6.6147466 -2.6823306 0.61616504 -4.72967 -0.8146181 -2.68961 5.316801 0.42372894 1.4444463 -5.9734077 6.4375286 -2.3379729 -4.703231 -4.668534 0.11485821 2.025779 1.6444335 9.49741 -2.4809368 -3.2146285 6.1986194 -4.6492743 -5.8440976 -1.2251687 -3.2356353 -2.3784919 8.288374 2.726024 0.3025591 0.3962827 5.9468803 5.7116747 6.8854594 2.8300228 5.054322 -0.96160066 2.03556 -7.774505 4.704904 -0.60480297 3.4343908 4.94893	18-methylnonadecan-1-ol is a long-chain primary fatty alcohol that is nonadecan-1-ol substituted by a methyl group at position 18. It derives from a hydride of a nonadecane.
76230	-3.1044137 3.0915635 -2.256826 -0.256633 -1.4022726 -5.61391 -3.8746262 1.797528 0.20474564 -0.014959171 3.2230124 -5.345965 0.721264 8.33652 3.1773264 -1.3258535 3.0041373 0.84336877 -8.162731 4.9860964 -2.881975 -2.2049348 0.90670896 -4.940687 -0.30442896 -1.5157943 -1.0264275 4.915272 -2.115172 -2.4131627 -0.44302145 -1.5875953 4.034557 4.0930357 1.1384053 4.945457 1.0207101 1.7595792 1.292205 0.49387518 -0.06755641 3.1139135 -0.97536767 -4.4773326 0.10888684 -1.849446 5.0125055 -2.3148186 0.49592096 2.1346614 5.08735 -1.5401552 1.4097311 3.9407392 -0.7375911 -1.1663547 -2.45153 -4.234725 -3.5438886 -0.7292211 -1.9647058 -0.28836152 -1.5332355 2.343711 -2.4155514 0.8419124 -0.19694284 2.7039104 -0.33902848 1.9993995 1.9274536 1.2262763 -1.930936 -0.58012486 -1.7820653 -1.9076223 -4.68471 5.363633 4.9312043 6.340245 -0.03929761 -4.5331182 0.7484633 1.1881573 -0.24405746 -1.3751848 -1.0455577 -0.958833 4.539506 -2.0697834 -1.9928353 -3.1994708 0.83069414 1.1450803 1.3547559 1.407191 0.5795283 -1.0715543 -3.4304826 -0.64541435 -1.9358455 -3.6318777 -4.9427834 -2.2636843 2.6890252 0.14809963 1.1986111 -3.7483108 0.3519954 1.1064578 -1.2930902 -2.831974 -3.756401 -1.7260011 5.2247815 -2.4268515 2.8796093 0.7787699 1.872072 4.232209 2.0832713 -0.51411265 -4.504758 -1.9949759 5.1647944 -4.0485806 5.1214643 3.621242 -1.5402064 1.6431288 3.8974195 1.4697088 -6.9818215 1.7924522 7.3939176 2.8579068 -0.8335015 -2.3165112 3.279115 6.53676 -2.0925746 -2.3470986 -1.4844253 3.9259503 7.314478 -3.8483667 -1.2300348 1.3192925 -3.2697606 1.3431497 5.1019216 -1.7031654 -10.7746 1.0617862 -0.790647 0.7698191 5.2279005 -0.45127964 1.1708715 -5.9596925 -3.0749865 0.3167044 -3.1674857 -1.690644 5.4475327 -4.754982 6.964591 3.6541834 -3.452837 -2.380034 -0.037255958 0.05852288 4.700299 -1.702449 2.6951046 -1.2260046 3.764519 2.1372237 -2.4027634 0.94551086 4.8933187 -2.2780695 -4.070279 -1.0198408 3.192323 -2.6364558 -5.2228413 2.4247537 0.11507835 -0.19600864 4.828278 -1.1406136 1.080174 -1.2754817 -4.153768 -0.08760047 3.1746948 -2.2689586 -1.33166 -1.6961665 0.1108104 -5.050702 1.4220752 2.713542 -0.34873477 2.1576307 1.525448 -1.8302634 4.761593 2.630796 -0.80190253 4.9797993 1.072353 1.0859373 5.592794 0.77019763 -1.7535931 2.6353822 0.15484759 -1.5073287 1.342598 -5.2871547 -4.959429 -1.1128123 -5.377732 -1.0520123 4.2454743 -1.4137211 0.6927573 -3.6726468 1.3936272 6.616174 0.11953327 -1.8746142 -1.8300564 -0.33396703 -0.6351395 0.07157485 0.31225443 -0.57057947 0.9079361 -4.478478 -3.1411288 -0.10767032 0.066663116 -2.8702152 3.541963 0.61719364 -2.7375052 1.2570165 2.9982746 2.9111335 2.997956 -0.27320403 -3.297712 -0.12867057 2.6546233 -4.4623027 2.102739 -4.0985875 -1.1226789 -3.6065865 -5.016408 3.086658 -5.830806 0.017224386 -1.2114005 0.62570345 0.44546112 2.052079 2.6696851 -1.3366976 1.2369742 6.891275 6.142248 -2.2232046 2.733043 3.1130614 0.29207247 -1.8760948 -5.907846 -4.196738 -3.6362376 4.109476 3.1475024 -2.6419873 2.8061643 0.21996638 3.7106864 -0.8505157 1.5043142 -0.061348666 5.55033 -3.0740592 1.3512155 -1.9875882 0.17910215 -1.0054005 1.954553 3.8586946	4-hydroxy-8-methoxyquinaldic acid is a quinolinemonocarboxylic acid that is kynurenic acid which is substituted by a methoxy group at position 8. It has a role as a metabolite, a carcinogenic agent and a mouse metabolite. It is a quinolinemonocarboxylic acid and a monohydroxyquinoline. It derives from a kynurenic acid.
91825596	4.777888 18.701262 3.313502 -5.0416903 9.421763 -24.186295 -2.0130484 13.724757 5.464221 12.749391 15.03518 -14.045117 -0.9079678 12.856121 6.7494974 -7.9073486 6.2767015 -2.334041 -35.43677 15.000818 -18.153936 -19.39429 -19.370693 -13.667836 -17.071287 7.5359516 3.120324 18.269947 -6.1155267 -15.344011 -0.58938974 -0.30770105 3.690953 14.850588 18.508308 8.874572 3.6102338 20.142843 1.6852137 3.3410015 -13.022498 2.0295854 -6.5424604 -7.1999464 -19.851133 0.90629846 9.722778 -1.5982742 -1.0097617 8.153068 19.687555 -2.2506459 13.08669 8.70812 19.690556 -4.903088 3.1067665 -0.23760901 -8.744678 -14.240838 5.08922 -11.9225235 12.857816 15.622176 -6.782965 0.10283576 5.7924805 1.9658413 4.7804174 2.3225 0.20280355 8.595112 -20.984314 9.396748 1.0269932 3.6315792 -20.016306 8.386792 5.5192256 8.182562 -7.3861313 -8.400282 -1.4972014 9.211959 1.8027072 -3.067736 12.8315735 6.1911883 15.642898 -8.840591 -6.9962234 -2.789399 8.592452 3.4658225 -6.8464127 1.0582082 15.254349 -1.7341806 5.7076783 2.9136493 9.618665 7.956711 -10.094377 -1.3512355 -2.5007424 -2.9934974 0.5973622 -2.1136918 8.625825 22.678982 -18.927425 -5.477152 -13.204842 -3.23848 15.257166 0.34345543 -2.0759423 2.845964 11.959317 12.428664 16.978313 -2.2554097 -24.800928 0.35753733 10.202279 -24.830055 29.797907 16.405947 -4.503189 21.382559 12.231493 0.5295714 -17.976376 18.313213 25.879532 2.6732624 7.643864 -0.058595687 27.748098 16.627844 -2.0653212 -4.235065 5.3312035 15.997477 28.427086 -22.02865 -5.8367023 25.72413 -24.207523 3.774335 17.056751 -0.47433412 -26.544449 4.574666 -8.303873 7.0973687 18.41932 20.32704 24.689816 -12.144661 -12.888039 3.7616248 -22.381878 -10.307564 8.959073 -11.794068 29.026426 13.532143 -13.824895 -1.7991252 8.360059 13.447189 13.38575 -4.428117 2.6814346 -5.6455483 26.986591 9.00365 -2.6501813 -3.7687895 2.565583 -2.4463909 -7.4034133 -5.8056474 16.31641 1.5673344 -5.229362 -3.3842154 1.2717597 -2.1642172 19.059 12.300859 3.946736 -6.594104 -4.1346493 7.1561985 1.8547659 -2.348262 -2.381343 -2.0347357 -7.628405 -10.850671 11.572669 13.8845625 3.9610744 4.87996 2.6602619 -4.366061 13.072365 13.077923 4.4355574 5.205385 -0.8310182 4.1999006 0.38786605 13.668117 -5.2688327 10.559149 13.027563 -1.6130816 -3.1536524 -8.115346 -8.0109625 7.0136895 -15.104199 -11.996365 -6.4641867 1.8171132 3.4228523 -2.7355616 2.4173965 13.211794 -7.1709476 -6.179577 0.43784112 2.349544 16.907673 -3.9690344 -4.7284636 -5.3817887 5.1183825 1.3462651 -1.1936563 -4.932502 11.80451 -2.8934934 0.41529822 -7.9095173 -3.2009704 -2.39102 12.711739 10.836545 5.936058 0.9635582 -2.6609802 8.2991 4.233184 -19.170744 -5.1583657 -3.8228955 -2.202775 -9.877323 -5.4901257 -3.6191657 7.689513 -3.0908813 9.77389 1.8499713 8.976795 -5.7974367 -1.0766038 6.6951566 14.195532 -0.7998625 22.812098 4.566855 -3.1458075 -12.294147 -0.85281265 0.27822232 1.7624117 -7.1193614 -7.9470906 2.0446088 11.364408 -10.151079 1.7081743 -6.0944552 8.270806 -6.409571 15.543721 -3.5152202 15.24123 -6.9194856 3.2080557 -18.72335 -4.684717 11.208765 7.6462026 7.6552186	N,N,N-trimethylglycyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of glycine betaine. It has a role as a bacterial metabolite. It is an acyl-CoA and a quaternary ammonium ion. It derives from a glycine betaine. It is a conjugate acid of a N,N,N-trimethylglycyl-CoA(3-).
13386157	0.14372918 2.7206588 -0.30346686 -0.543323 1.1526005 -1.0502388 -2.1077561 0.40885457 -3.6208303 2.3796766 2.6266835 -1.4761308 1.1803797 3.601429 2.677171 -2.4071748 -0.07901478 -0.77561283 -2.952323 2.7339232 -2.3985019 -0.10624991 -2.4234698 -2.2701104 -0.8786597 2.2167752 -1.2765718 2.8140638 -0.5393482 -4.3918324 -2.6625106 -1.0737123 0.86540496 2.3088026 1.2964253 0.95057523 -0.43092814 0.96554756 1.2352767 0.23767594 -1.1189643 -0.0497102 2.3374321 1.492186 -1.8289083 -0.25227237 4.2034526 -3.0771902 -1.3062713 -1.9103512 3.5903351 -1.6991572 1.7261782 1.6886865 0.36768433 -0.43186155 -1.0114248 -2.2165205 -2.4703743 0.17227346 -0.007994384 -1.4049182 -0.35811824 2.303705 -1.5236804 1.8934476 -2.2937613 -0.329174 -3.3979776 0.272588 -0.3796068 1.356894 -1.6184857 -1.2525339 -1.2137386 -0.112809055 -2.8090925 0.7294747 0.324789 1.882651 0.7355597 -0.14837766 0.5094653 1.0109583 -1.6309391 -0.47383618 -0.21553025 -1.4140826 1.9984554 0.17259794 -1.7286565 -2.0227256 0.6945607 0.4455439 0.05747718 0.38733467 -0.27359167 -0.8084594 -2.0655172 0.22180954 -0.92007166 -0.4143507 0.060576618 0.62112075 0.045363974 0.17433047 1.1702611 -1.3542928 0.40795857 2.46302 -0.32252634 -1.3554603 -2.8540392 -1.3505315 0.82161623 -0.13422987 1.9579663 -0.63178444 1.169646 2.3966882 0.78240687 -1.1518756 -0.98324597 0.3441657 2.5353107 -3.778035 3.039765 1.5192614 1.0789685 0.3244839 2.5923715 -0.45348847 -2.6879034 1.6701553 1.8581905 2.244918 -0.85080034 -2.587362 0.2877513 2.0790496 -0.332753 2.2583537 1.5334052 2.010645 5.301355 -1.3215909 -0.96365106 1.557524 -1.1651151 1.1117308 3.4152143 -1.928263 -4.7575917 0.4648678 -1.3414425 -0.6184734 -1.4042131 -0.27972716 0.7967622 -3.8522542 -0.8927274 0.68856937 -1.6981778 -0.45948976 1.6077608 -2.0316195 4.693447 2.5419953 -1.4073051 -0.02565439 -0.27944836 -1.1736583 1.8928769 0.8799448 2.3447373 -1.4439368 2.6829927 0.031801328 -1.6955787 -1.0844676 3.3158498 -0.03101261 -1.7826667 -2.2558935 1.2532288 0.35667193 -5.365432 0.5795833 -0.58258176 0.3794577 4.8737807 0.5692104 -0.65283227 -1.7681713 -2.2820628 -1.2276938 0.4091933 -0.52483845 1.6161544 -0.80527747 1.0877434 -4.778439 1.0646324 1.9335024 -0.17167626 0.7807026 0.6177128 -2.0090404 3.208735 0.3449214 -1.2993754 3.4776974 1.1998492 1.3627722 3.1920896 1.5499736 -2.0475788 2.3485966 0.1973678 -0.19380994 2.0268939 -3.4740934 -1.4791896 -1.426099 -3.823984 0.029927116 2.1456852 -2.1606483 0.9319778 -1.0740658 2.1717656 3.6817682 1.3805449 -0.70861983 -0.32800108 -0.6415731 -1.6879991 0.09987055 1.130605 -0.045710906 1.2552917 -3.4931314 -1.6174225 -0.21281672 -1.0507131 -0.9964709 3.833322 -0.8442202 -2.4967015 0.5235548 0.18463133 2.8111565 3.7230787 -0.31594348 -0.29574934 0.2880108 1.9274558 -2.02378 -0.77579534 -3.3869503 0.14314522 -0.4546408 -5.1528444 -0.33028728 -1.0723851 -0.2513625 0.3852542 1.3451661 2.3474934 2.3444936 0.50293696 -0.68392813 3.5220578 5.614469 3.3163528 -2.6799364 2.878812 2.5753355 -0.44493216 -2.4292393 -1.0924234 -3.4385247 -3.0313675 3.3766437 2.230651 -0.30515033 1.8277316 0.015430845 0.7750085 1.1787816 3.269781 1.7063876 1.8773037 -1.3922639 2.3252146 -1.6823376 -0.24427825 1.7787576 1.7769091 -0.19016422	2-(methyldithio)pyridine-N-oxide is a pyridine alkaloid that is pyridine N-oxide substituted by a methyldisulfanyl group at position 2. Isolated from Allium stipitatum, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a member of pyridine N-oxides, an organic disulfide and a pyridine alkaloid. It derives from a pyridine N-oxide.
25201139	3.2323873 8.901417 3.1498687 -1.089832 0.021247283 -13.961321 1.3286808 3.552687 6.8663745 3.6832807 3.5785036 -3.8802722 -6.6298227 5.976276 1.6306953 -2.5577147 2.2988963 -3.2663357 -13.524518 7.064014 -8.031901 -10.221247 -8.102427 -2.4472463 -8.514094 2.4241965 1.0523396 3.4864287 -0.5303778 -3.4570525 -1.5064883 -1.0366603 1.51924 5.131133 11.650855 1.1053929 0.3605423 6.0251393 -0.45930958 0.5426519 -9.073011 1.031127 -2.7297242 -2.527478 -4.1460247 3.3048358 2.4447427 1.2463899 -3.1596892 6.4895453 9.899835 -2.713908 7.5212593 1.1418763 10.807356 -1.2194816 -1.7135255 2.518854 -6.4283743 -2.754883 5.3398147 -5.2431407 1.4005575 4.320692 -1.0896746 1.8206977 2.7179537 2.284115 0.73955274 -5.303827 0.7182926 3.7744439 -7.8860073 1.9746569 0.05354046 -1.9904189 -11.26767 5.0959926 0.72172475 1.018147 -3.340155 -7.6642027 -3.30273 -1.248731 0.3003199 -0.6360332 8.584849 3.5930057 5.2235575 -0.588635 -1.0977273 -1.1568049 0.16401188 -0.56994414 -3.7401617 0.2278899 10.043484 0.42130035 2.6615052 -1.7082379 7.361946 2.0608134 -7.9764957 -1.8136972 1.5001099 -1.2510046 -0.19646981 -0.4824314 4.542928 3.6397383 -7.9830313 0.41244262 1.8978107 0.6692426 10.38701 -2.07278 -1.5941653 -0.7278764 7.308123 3.1732702 8.808528 -0.35002697 -13.0306015 -0.8478273 2.6734154 -10.258675 9.630491 7.0491095 -5.0927467 6.3711925 1.4593849 2.7706208 -6.8662796 7.2683234 12.632699 2.9575703 8.395686 -3.6345644 9.240624 6.8891687 -1.4259509 0.2778506 0.40859103 2.9716408 12.643235 -4.9528313 -2.0039544 10.997478 -6.4010563 1.591212 7.749589 3.2288973 -8.744457 -2.3342144 1.0616392 4.1730905 11.543141 6.833656 9.904909 -2.4984612 -7.8782253 4.106886 -6.9456472 -0.76325226 2.936937 -4.7415915 14.372104 2.6203816 -9.887677 -0.4925252 7.1132927 8.980049 4.921481 -2.3525848 -0.8351244 -0.76816934 7.5077972 6.0345206 4.856672 -0.17279142 -5.9703207 2.2393985 -5.900697 -2.0830548 -0.6020793 -3.648664 3.5847611 -3.9570098 2.1354694 -0.79421353 3.4882827 7.0321603 2.971831 2.4961882 -3.4650872 2.7356832 2.8837605 0.18323958 -4.0841455 -0.37117374 -3.5987368 -2.4600103 5.732635 8.61624 4.5731616 3.1300664 -0.46071166 2.7040281 5.2775936 8.6517315 0.7526915 -1.1943976 -4.932832 0.036683507 -4.0122795 1.6424302 -0.4632861 2.2533877 6.6603785 -1.7375503 -3.3342488 -4.405674 -1.0554186 5.433941 -1.5745215 -9.054129 -2.7212815 -0.17250864 1.4912677 -0.659225 -0.3460511 4.2177367 0.8332021 2.131006 -0.94177866 -1.1635618 8.53501 -3.671481 -3.6989563 -2.5666301 -0.1311848 -0.2945393 -0.9867981 -2.5241258 8.443397 0.6899465 -1.2554064 -1.0080086 1.6429785 -2.4763699 2.0625799 0.17348725 -1.8999914 2.8748524 3.692561 5.582088 -1.2515655 -8.833083 -2.2128758 2.6188345 -2.6881433 -1.0503558 2.757578 -0.823141 3.4362786 -2.0906405 1.7976741 0.79266536 4.0813565 -1.637752 0.37991536 3.8428936 3.9434533 -3.467573 9.967101 7.5342293 0.66377795 -8.885328 2.6656122 4.2016444 5.219417 -5.631297 -3.6654801 -1.3485636 5.3852563 -6.515077 -0.7055167 -5.222166 2.5554156 0.548832 3.557341 -1.9715443 7.9422364 -2.1682122 1.8740276 -6.541072 -3.9758925 0.86289996 5.7588234 3.1800447	1D-myo-inositol 1,3-biphosphate(4-) is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 1,3-biphosphate; major species at pH 7.3. It is a conjugate base of a myo-inositol 1,3-bisphosphate.
3372	2.2222111 10.938575 -2.5816483 -2.7731562 3.7183754 -3.9843903 -15.894184 3.0938234 -9.371696 7.1511707 8.613923 -8.7057905 -3.9133422 13.54902 -0.6787228 -0.27587897 9.52985 2.1621947 -8.416498 7.0383997 -9.662697 3.2338858 -4.15213 -11.780145 -1.3595214 0.91659075 0.8679783 11.388009 -3.9286675 -5.4670362 -3.180898 1.5069151 1.5607806 6.7742815 -0.9043877 1.8193939 7.8783183 5.8551245 -6.4072313 -2.3504596 -6.9715495 -4.4768286 7.6149135 -1.1023535 -6.5481653 -0.277709 9.422574 -7.775335 1.8448687 -3.239056 5.5273204 3.591441 6.2199955 -3.4423962 -8.21499 1.0357813 -2.3476424 -6.881711 -6.506673 -4.062227 4.3048754 -1.2027084 -1.1935184 5.024362 0.7709432 1.5766469 -1.8249681 -2.5209439 0.615134 2.533572 -0.45304504 2.4003575 0.2500868 0.33416426 -3.236771 -4.620512 1.9047519 11.286806 12.613499 5.4424915 4.8126235 -5.7499056 1.1315855 2.9359777 2.1036596 -4.927798 4.7892423 1.7142388 16.196692 -4.0536356 -5.1927013 -8.766206 0.1975163 -0.43686098 -3.4590805 5.790801 -3.8500464 -0.4413225 -7.0505795 7.697354 -0.7916974 -5.058632 -4.459474 -0.82520914 -2.5555298 6.9052196 1.2129605 -0.3342767 1.0395404 8.203465 -4.991398 -2.637783 -5.651533 -5.3586116 7.519777 -6.698327 -4.315292 3.4846828 0.10545963 8.640331 3.9660141 -3.8529131 -8.660089 1.893058 6.0484247 -11.811335 11.241495 11.130461 4.071357 7.9838758 7.744196 -6.6033444 -15.617712 8.313131 9.561488 5.048521 -0.3515607 -3.8393693 2.1692655 3.4547966 -5.9880614 4.7647977 8.554775 7.1768723 14.001678 -9.270213 -7.5556207 10.548225 -8.339237 5.106053 8.928041 -9.658828 -5.2429495 2.517354 -5.3981204 -1.5561893 3.2107246 6.050683 5.949992 -4.5923896 -1.0088289 -2.5866604 -13.309144 -4.2762294 -0.5525588 -5.152492 15.833206 3.9317749 -1.9654244 -1.9516274 -2.4199574 -1.5869157 10.740285 -1.8660312 7.5418086 -6.1076965 7.3525233 2.8051457 -11.618616 1.3489524 12.229104 2.3753426 -4.964222 -3.5568526 7.9406643 0.62538743 -6.1949587 6.3013725 -1.2074546 3.6691632 16.46201 0.083469585 0.91080725 -4.17995 -5.923644 -0.81143117 0.16083744 -1.0443383 -1.2290299 5.3680882 7.0470786 -8.198595 1.0631937 0.2751756 3.4711287 3.6769023 -0.86730343 -6.5708575 4.368393 4.2374916 -0.2776861 5.8410573 3.3005025 4.0243416 8.491065 0.9709611 -3.1344664 0.24417396 -7.6713696 -2.8023438 9.38259 -11.0992775 -8.78941 -10.849466 -11.382554 -3.187062 2.5478354 -3.7636423 3.9212081 -1.2319783 4.6151786 10.043221 4.608192 -1.9403181 -1.4036449 2.432411 -2.5395854 4.820019 0.7009012 -1.8222339 2.4545426 -10.663732 -7.9400935 3.4281495 -2.1006846 -0.745915 7.8114686 3.951854 -9.727496 5.24556 9.349298 12.986173 12.438237 -2.0784612 -9.129489 -0.054664724 5.640545 -8.3127165 -2.536314 -11.516681 -0.5591846 -1.6945354 -7.1191096 3.4909768 -6.3403893 -3.605657 -1.9117354 -1.8239089 4.39971 5.274923 0.5753979 -2.6517546 1.343902 9.132971 18.64223 -4.628628 -1.71375 1.6614493 -6.4653378 -4.586748 -13.916504 -4.8639655 -10.707364 3.2505465 6.142459 -2.511129 2.472592 -5.0355587 3.044841 2.9220343 2.671607 3.2131584 12.858382 -5.1047053 6.303133 -9.754107 1.2590842 6.386041 3.320301 4.4545064	Fluphenazine is a member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist and an anticoronaviral agent. It is an organofluorine compound, a member of phenothiazines and a N-alkylpiperazine. It derives from a hydride of a 10H-phenothiazine.
9856584	-0.91785187 2.8848965 -0.27204505 -4.27441 0.75811243 -6.9527426 -0.05482635 2.1421554 -3.0162716 1.4462221 1.9130608 -6.21416 0.17322029 -1.084466 -0.82442224 -2.1173103 -0.048229873 -1.9121137 -6.8992505 4.2537527 -5.186696 -4.905934 -2.4208884 -6.3867297 -2.147152 2.8738685 2.293479 3.7542603 -3.3582137 -6.222225 -1.0151699 -2.3387604 0.9016478 6.339609 3.0048559 3.72348 -3.3092666 4.9746075 1.1799171 7.121747 -1.8661565 0.2776997 -0.5396029 1.2812763 -7.142844 -0.025083072 0.2722412 1.6720016 -1.9732864 4.2908854 3.6404178 1.3636055 0.79637945 3.750988 4.3380404 -0.63245434 2.512437 1.4298086 0.07940745 -2.5344603 -1.0210745 -4.8405147 5.2697296 6.09844 -5.0820417 2.7240007 2.6004505 2.5161145 -1.1096853 1.0939084 1.6292751 3.6862493 -5.134684 0.30284044 -2.7622628 -0.87592995 -3.3934155 -0.967645 -0.00970464 3.21706 -6.260077 -2.5958564 -1.8843722 4.8875203 3.568225 -3.8119674 -1.7015879 3.3520474 2.7799568 0.53875756 -1.3119884 1.7356311 -0.15838784 4.335662 -0.7245146 0.550701 -0.018167317 -2.0762205 -1.9219096 1.2718825 1.7529292 2.456249 -1.8619659 -2.61322 -1.2932886 -1.9988561 -2.0272138 1.341216 -1.2019652 4.362514 -3.4670906 -2.472581 -5.1882124 0.46070763 -0.8517359 -2.4926438 2.1098495 3.6970901 2.669748 4.214221 1.0980005 1.1615822 -3.5135195 -1.6008694 2.0204287 -3.7049477 7.3625827 6.065994 -2.197313 0.8476549 6.3645988 1.1290953 -3.9244688 5.228912 3.6375139 -1.1930151 -2.226202 0.29164636 9.690025 0.26633322 -1.083966 -1.1517226 1.1296109 5.1145353 7.953129 -6.475487 -2.2734609 4.503851 -4.0991383 1.159856 1.0606704 -0.6543298 -3.9860733 2.0438483 -0.6816472 0.57325625 4.4411077 3.7094467 5.598198 -2.3950636 -7.8433523 0.8959566 -1.8756481 -4.6033554 0.9617771 -4.944795 7.9748263 4.0797267 -3.4364686 0.844571 -1.3776793 3.4090261 1.9178157 1.328645 -0.07891394 -1.7180779 10.08549 6.0556626 -6.375471 -8.302056 4.3596687 -2.8345838 -4.1052966 1.6518464 5.0627127 3.4181335 -3.721289 -1.2254602 3.8582685 3.9733272 6.412806 4.9711423 2.1087875 -3.9818327 -2.4283504 1.7909149 1.7842551 1.8900893 2.61162 -2.5957127 -5.174504 -2.5782053 1.1775758 3.653428 -1.5754497 -1.6784804 3.713543 1.4610581 4.123929 2.538402 0.4264063 1.1305331 0.8215127 -1.1027381 3.9023843 1.9219269 -5.7737994 -0.56003845 4.100401 -0.001345247 -1.2186323 3.794185 -3.5204718 3.73646 -8.705997 0.8498575 -2.741945 2.2918224 -4.7138214 3.6247044 1.2158731 2.8610628 -5.6372647 -2.7150178 1.2700171 1.9752442 3.7702866 -0.2102714 -1.1795989 -0.13389264 2.6260679 1.1711316 0.603792 -0.8570547 1.3418598 -3.810707 0.72831464 -1.9473715 -3.99411 0.6784277 5.7129683 1.8425609 -1.8402863 2.618406 -2.1461804 0.22679067 6.5136485 -4.431866 0.70545673 -0.27986225 1.6696378 -4.964308 -2.3148284 -2.0550785 1.5420625 1.438019 4.956003 1.2717949 5.5763135 -2.6327372 -2.0061653 -0.07436207 4.3536263 4.9669127 5.126814 -0.728767 -1.5756824 -1.1049771 -1.9481623 -2.9710212 -4.4658694 -0.66269076 0.3545949 1.8050222 4.746235 -0.27485687 1.4523461 1.0372834 3.0296018 -0.92214245 8.794674 -1.4821982 3.7529173 -3.2851691 -1.3958176 -5.359415 0.60562855 0.39414945 4.6226873 1.9208763	Asp-Met is a dipeptide obtained by formal condensation of the carboxy group of L-aspartic acid with the amino group of L-methionine. It derives from a L-aspartic acid and a L-methionine.
69475	-0.56083757 3.2536116 -1.233904 -0.661239 -0.33659226 -3.2395437 -4.9514537 0.53724843 -2.9180098 2.0584629 1.4566562 -1.0711793 1.7810738 1.2053282 0.5319504 -2.4205315 2.341947 1.2272633 -5.614794 2.4498763 0.1901989 0.51720816 -0.57059884 -3.5042098 -0.5044288 -0.8162284 -0.96700513 2.6500804 -1.4558929 -4.3205085 -1.2189788 -0.5663141 0.86108583 2.4663668 0.823755 1.7565607 1.2761229 2.2584271 0.8060281 -0.066420436 -2.1182032 1.2752286 1.7776294 -1.3943069 -3.1557636 -1.4527382 3.0231252 -1.2575438 -1.9650652 -0.11655703 4.6514907 0.75742114 1.4253871 2.3509982 -2.3362377 -0.4170811 -0.45514852 -2.1581397 -2.116521 -0.64967245 -0.1903663 -0.92800117 -0.19703898 2.6944954 -0.85216075 2.3661842 -0.40304673 -0.94533277 -0.85569894 2.0982783 0.72160983 3.333196 -1.8527832 0.43115756 -2.3296778 -0.026604924 -1.6100533 1.2739687 1.851083 3.973181 1.3689917 -1.4871817 0.22671112 3.1622477 -2.3366284 -2.066759 1.1250051 -1.3009145 2.9964797 0.16893552 -0.6913587 -4.3280206 -0.6920364 1.4312807 0.5484437 0.6600712 -0.047794078 -1.2950041 -3.7660103 0.5364866 -0.31203723 -0.5506135 -1.7122506 -1.455777 -0.08720639 1.2579807 0.30936763 -1.9188749 0.07364307 1.2817265 -0.25679937 -2.1985989 -2.4866316 -2.603072 2.3767626 -1.1875074 1.6613736 2.1037872 0.10732437 2.6135411 0.49530163 -1.7826184 -1.2792599 -0.6152436 3.9198735 -2.533017 2.4328032 2.6186066 0.6966277 0.5207045 2.1496031 -0.7479503 -3.1693072 0.32074302 2.9701393 1.0654953 -1.5026894 -2.8456376 0.85351586 1.6942 -0.7137557 0.69028723 1.9094807 1.489091 5.1208267 -3.1414251 -2.4301088 1.1354681 -2.9331865 0.9069311 3.8367972 -3.967286 -4.441466 1.4600835 0.63756216 0.3767809 0.37670997 0.52414346 0.677085 -2.2311635 -0.89762664 -0.1627551 -1.0168091 -0.35605836 1.4967831 -1.6222503 5.566675 2.3158827 -0.8936856 -2.1323845 -1.1978481 -0.5118848 3.7382154 -1.6883492 2.6893072 -2.5439107 3.6342502 -0.6760722 -4.513443 -1.3928657 3.6355474 -0.10674189 -2.025469 -0.22133152 1.9952487 1.566159 -4.619606 1.131565 -0.6219753 0.2652962 5.1220913 -0.96655387 -0.984365 -2.236412 -2.5925813 -0.9751787 2.3660975 1.0309287 1.4593065 -1.1744344 0.37781122 -3.6369045 0.9196152 0.9887227 0.31822515 -0.35155702 0.82724506 -1.1598747 3.6049042 1.1359776 -0.21667396 5.0105867 1.04336 0.28564826 4.389306 0.83696544 -2.4417465 1.9964287 1.9519852 -1.0778526 1.5599618 -2.7758093 -2.5914397 -1.6019692 -3.7398186 1.4334942 2.2810738 -0.5829823 -0.2291855 0.18188228 0.33275568 4.786727 0.070718735 -0.24812146 -1.1321076 0.2858032 -1.6438498 0.15209138 -0.7265648 -1.2344253 0.9236404 -2.7637236 -1.1489621 -0.20699303 -1.4704558 -2.145726 1.5627702 -0.9307981 -3.3686337 1.7574689 0.9235443 2.7170117 2.5867796 -0.16726649 -1.3503991 0.0979056 2.8927562 -2.4051893 0.47083646 -3.5465178 -1.5019428 -1.1647773 -3.2229528 -0.31087345 -2.2227316 -1.696764 0.2365408 0.88196284 0.7403511 0.48597568 0.92609435 -0.58944345 1.5065943 6.1300597 5.0145564 -1.795422 0.8324762 4.286727 -0.48773247 -0.9030023 -3.9401639 -4.1220126 -2.7844198 2.2334754 1.0394837 -0.0787724 2.0593126 -1.037466 1.8830621 -0.06285319 2.5127711 1.469336 4.047316 -1.157872 1.0184066 -2.6697662 0.4064015 0.9543662 1.8683481 2.7518213	Phenylpropiolic acid is an acetylenic compound that is propynoic acid in which the acetylenic hydrogen is replaced by a phenyl group. It is an alpha,beta-unsaturated monocarboxylic acid, an acetylenic compound and a member of benzenes. It derives from a propynoic acid.
7339	2.8579855 11.556059 1.2004952 1.7100787 2.1685917 -14.711814 4.0720806 5.583619 7.6476684 3.9303715 3.7361546 -4.4692388 -4.410387 6.7797484 2.2604883 -1.6893475 3.902221 -1.3710572 -16.310972 10.466626 -6.9219503 -9.943157 -10.63477 -2.2928274 -9.263495 1.6030627 -0.41444588 5.521179 -1.1138921 -3.1993022 -0.8762565 2.0446973 2.8797565 5.7188535 11.801957 1.5093627 1.3434184 6.82321 -0.6534578 -3.0790372 -7.77673 4.9340878 -3.7355509 -3.6310208 -7.5566964 1.7590024 3.224013 0.24721545 -0.6763021 5.359796 8.814834 -2.4718466 5.3709426 3.2687416 10.928623 -2.1020038 -2.354907 1.8921493 -6.518844 -5.2004547 3.2673428 -5.4826226 4.8361373 9.428278 -2.5511446 1.3210206 0.92277956 0.87937987 3.9499247 -1.7337182 0.9705678 5.185664 -10.783994 5.6503754 2.4682643 -0.136532 -11.260697 7.3330874 -0.63484657 1.7819885 -2.3413045 -4.928279 -2.6357358 -0.2508738 -1.5524236 -0.7772843 9.455786 2.0993483 6.476874 -3.5857668 -2.1195993 -1.2087749 2.9278884 -0.20903744 -3.718988 -0.81819665 10.854779 -1.7046814 5.211223 -1.4650569 8.54736 4.268989 -9.530307 -2.1813304 0.96078026 -0.804969 1.4686027 0.07964924 4.6823926 6.7473984 -7.4442077 -0.60766995 0.104723364 0.15048042 9.217468 -3.0783663 -2.7068784 -0.8949033 6.3046765 3.4985185 7.5634966 2.0129206 -15.495185 0.65096873 3.1629696 -10.236354 11.472508 7.360558 -5.008414 8.130277 2.6153662 3.7665431 -8.962493 9.528739 16.02336 0.63334155 10.052239 -0.36422896 11.034867 8.603102 -1.3847064 0.14139809 -0.3236391 4.41197 14.499104 -7.673548 -3.634821 13.663858 -10.049967 3.6542244 9.531169 2.3784227 -11.919925 -0.016092654 -1.750918 6.6487093 12.218747 10.225883 11.85146 -4.3754435 -7.8790884 1.8360661 -11.535992 -0.25482458 3.0894794 -4.681974 18.12259 2.857867 -7.58461 -1.8925278 7.0176682 9.148812 7.218115 -3.2053425 -2.9494884 -1.2053497 12.528902 5.2836447 3.766223 1.7491541 -5.7639136 0.35702366 -5.5196123 -0.93857986 4.772907 -0.23681961 4.8076344 -5.3378916 0.822474 -3.0510023 4.6372147 6.9010115 4.474415 -0.4911522 -1.2775958 6.2581363 3.8767562 -1.3389835 -5.1054807 -0.43190116 -5.6621757 -3.3469706 7.9700475 8.036654 5.872647 2.8679833 -1.8353477 1.1293297 3.652299 9.208 3.0136015 -0.48840407 -4.7679715 -0.5413108 -2.7013242 3.4305365 -1.9802086 4.3361573 8.72915 -1.973798 -6.026815 -3.685335 -0.43793753 6.2598414 -2.2447894 -7.999915 -5.963162 1.6441576 1.2290146 -0.2683625 0.4076559 4.497942 -0.5848609 2.2823808 -3.4656682 -1.4574475 8.4442425 -3.3598273 -6.4559946 -4.3347154 -0.59911364 0.016028583 -0.73824614 -1.8647639 8.122729 -0.7729671 -2.6928415 -4.6735644 1.7927207 -2.1982818 2.724308 1.6379656 -1.098617 2.2617035 2.7574685 6.2866917 -1.8053952 -10.758596 -3.6232572 2.8338346 -4.239212 -2.7012374 0.7606494 -0.93207663 4.294797 -3.7778366 5.4315653 -0.9268076 2.34345 -3.1163492 0.28722167 3.8909433 4.220409 -7.867048 10.340235 9.579652 -2.4450016 -10.544096 1.5338488 3.2949395 5.3914766 -5.3899074 -4.5372562 -0.7722822 4.013834 -8.705389 0.48003227 -4.089102 4.6280985 -1.1639221 2.0316107 -6.9806566 6.8499365 -2.9439986 1.7690976 -5.8690586 -5.0972157 2.050585 5.74649 5.2166624	5-O-phosphono-alpha-D-ribofuranosyl diphosphate is a derivative of alpha-D-ribose having a phosphate group at the 5-position and a diphosphate at the 1-position. It has a role as a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an alpha-D-ribose. It is a conjugate acid of a 5-O-phosphonato-alpha-D-ribofuranosyl diphosphate(5-).
23615404	0.9601242 7.6417656 1.5293117 -1.7409695 -1.4593282 -7.915441 -0.6232797 2.659627 0.35830685 2.5959344 4.5687313 -4.459173 -0.9390028 1.3743342 -0.33400217 -0.3304029 0.7875717 -0.008399814 -8.824713 4.3434987 -4.721871 -5.849629 -4.242011 -3.4744587 -4.5553937 1.690883 1.1831639 3.9245775 -2.2674534 -3.8441806 -0.6442999 -1.5481395 -0.24342848 3.2070572 4.838357 4.2069635 -0.6966587 4.4761944 -2.0681856 1.7975048 -3.4839847 0.5371192 -1.581952 -2.6532233 -4.099636 1.8747292 1.5028172 1.2785648 -1.7917166 2.6491904 5.160893 0.65892047 1.9057318 2.1935217 4.452573 -0.7252067 0.65039045 1.3127302 -2.37879 -3.1394265 0.17948303 -4.43204 3.942329 5.815638 -1.4774721 0.7978182 2.3123446 0.08091882 1.0672439 1.6712989 0.94527197 4.409068 -4.1455164 1.8331059 -1.044547 0.042505473 -3.9266782 2.3980742 0.23098612 2.2816195 -2.1963754 -3.222056 -0.52520186 1.0641279 0.4248938 -2.74056 4.759265 2.8804355 5.7230153 -0.84693277 -0.6739478 -1.8837949 1.434062 0.78349787 -0.24509248 3.0410864 3.522009 -0.67558956 0.029070646 0.5090278 4.5003185 1.9678483 -4.729229 -3.6560626 -0.9507024 -3.0860686 -2.153562 2.4106703 1.144049 3.4203596 -2.2905147 -3.4151354 -2.3455079 -0.03677613 3.9369526 -1.2329559 -2.4180155 0.91450596 2.3000293 2.7879896 2.9019315 1.8011156 -7.8718348 0.21079442 1.1432371 -3.084717 5.369965 6.4581165 -1.5185106 3.186636 3.2218058 2.419092 -5.0015707 4.0475016 7.1528664 -0.7722937 2.131152 0.27786598 8.737393 1.5357718 -1.6337515 -0.38079077 -0.49517408 3.6461744 7.2176843 -7.5370207 -1.4109159 5.432236 -2.938936 1.9104934 3.0312524 1.1084385 -6.6887016 0.20123272 0.58715403 2.890147 6.214461 5.5389805 5.9463434 -1.9133339 -4.561204 0.8749965 -3.928155 -2.688996 1.1700348 -1.795985 8.179961 0.28569886 -3.4628694 1.281262 1.4023249 5.0270805 3.3663292 -2.219883 -2.6627228 -0.4180886 8.381991 5.301074 -0.7066449 -3.5938375 -1.5250845 -1.0519938 -4.521694 1.4213256 3.0760555 0.45026052 1.7356578 -0.51527035 2.1373644 0.8509441 2.4843874 5.44682 2.0521238 -2.1070006 0.099668115 2.9464593 3.5416892 0.98260164 -2.5664072 -1.1819717 -3.0825438 0.023550719 4.344373 2.8881955 3.4136515 0.4297948 -0.32977515 1.2232063 2.7314537 3.5720325 3.1000223 -0.7547623 -0.7937192 -0.22778884 -0.15771484 1.7875428 -2.7209396 2.0123866 6.1951346 -1.1226242 -2.5769973 0.42240393 -0.58430433 3.6184554 -4.8593974 -1.9054391 -2.5553098 2.6482062 -2.6943672 1.6767642 1.0018573 2.683839 -2.562142 0.5923092 0.6473939 -2.6574302 2.967939 -1.4878116 -3.3234665 -2.5474224 0.08339274 0.26816714 0.32735232 -1.3972614 5.500228 -0.5680798 -3.2187805 -1.0289365 0.15687686 1.1635374 3.6768537 1.1580303 -0.2417942 1.8487852 0.35438144 -0.43928295 0.6778263 -4.311415 -0.9906124 1.9946873 0.28968406 -3.6234777 0.35508144 -1.032404 2.0563686 -0.3973024 2.9939582 -0.95482016 2.4962993 -4.897095 0.72396344 1.5323288 -0.6623857 -2.7609336 6.724177 6.697698 -1.7132643 -6.1224623 0.3017005 0.8850426 0.9913342 -0.60930514 -1.7633754 0.13186987 4.7020936 -3.0247796 -0.4952368 0.20841238 3.7473583 0.6211382 3.4113166 -2.5590708 4.787829 -4.062509 -0.20676464 -4.3917403 -2.6415255 1.5918812 4.273742 3.585147	L-xylulose 5-phosphate is the 5-O-phospho derivative of L-xylulose. It has a role as an Escherichia coli metabolite. It derives from a L-xylulose. It is a conjugate acid of a L-xylulose 5-phosphate(2-). It is an enantiomer of a D-xylulose 5-phosphate.
4060207	-0.4766654 3.3712397 0.33053643 -2.5842361 -0.8102788 -5.466017 -2.9303992 2.0212529 -2.9507244 1.9305546 2.9205968 -2.667568 0.6257088 1.4193176 0.5979353 -1.8919744 -0.40858975 0.25862396 -4.3064013 2.1518595 -4.619542 -2.3864348 -1.4777501 -4.0240493 -0.5108692 0.42947045 0.7394982 2.7032197 -1.2177712 -3.0044427 -1.780515 -3.0350034 0.5050814 0.41636297 0.20154722 2.1650367 1.6098888 1.3441918 -0.4154753 3.3312733 -2.6207922 -0.16539603 1.8187914 -1.259753 -2.7166169 -0.7974473 2.5300727 -0.7535887 -2.0354629 1.9109823 4.6775236 1.1808195 1.3687229 2.2305994 0.11701813 -0.6348843 0.21040091 -1.9395361 -2.6963265 0.4438725 -0.56541944 -0.57010704 0.5288846 1.1966277 -0.47957075 2.248347 0.20294018 -0.9094655 -0.14580092 0.64549744 0.3083938 3.1415102 -2.2750988 0.22391766 -1.9889978 -0.5444051 -1.5235641 1.3012986 0.6792233 3.02732 -0.19447735 -2.356881 0.69010746 -0.31209671 -0.60346425 -1.6121352 1.6865578 0.5202304 2.705217 0.4259507 0.023031762 -2.7443902 -0.8781636 0.5223148 -0.42405367 1.1592666 -0.4494009 -0.011442192 -4.7519965 -0.29445478 0.19738527 -0.54299533 -2.7458577 -3.123652 0.85548127 -0.24920367 -0.23428828 -1.4859129 0.94958395 0.6334144 -1.0651717 -3.6538193 -2.8789232 -0.5409018 2.8664064 -1.7620441 2.6299877 0.8284132 1.304719 2.3289757 1.3402479 -0.4874211 -3.226703 -0.62939316 3.4869218 -3.4364073 2.0498424 4.855454 1.041235 -0.7584923 4.48526 0.72321063 -4.0691457 1.4108828 3.2171328 1.5120376 -1.4161633 -3.2184777 2.4756606 0.39140695 -1.1011037 0.20430411 0.29471555 3.739757 6.4742093 -4.6698084 0.5641447 0.5776069 -2.0884817 1.384032 4.0513816 -2.5947628 -6.3538966 0.15419492 -0.23345189 0.19990987 2.8031788 0.53687036 1.5092084 -2.747922 -2.4897203 0.63387835 -1.2932899 -3.1045086 2.3750703 -2.2335894 6.078028 1.1151936 -1.9498599 -0.41158718 -0.7343924 1.2974293 2.4992251 -0.28247088 1.353887 -2.616515 4.3619857 1.3150599 -4.0895133 -4.027443 5.216781 -0.07787818 -4.0420313 0.6783256 2.4934094 0.46018118 -4.0209737 1.7322152 -0.15863422 1.4041227 4.561621 1.46482 -0.07017644 -2.4280214 -3.1238034 -0.1790905 1.5326988 1.4531854 -0.5463338 -1.4012966 -1.3303468 -3.7952542 1.069425 1.6828449 0.5372888 -0.33025533 1.1708395 -0.29861587 3.5594494 2.3241825 0.3120749 2.1932094 0.5022444 1.0282471 2.3409798 0.6612113 -4.0962515 0.18928522 0.69371164 -1.6376007 0.7776647 -2.6150043 -2.7912383 -0.13787197 -5.280847 0.2224809 2.5559416 -0.19820794 -1.5378069 -0.1275438 0.7226799 4.7513304 0.3507835 -1.0564787 0.23507959 -0.98055345 -0.26107913 -0.67865425 0.10216408 -0.09713284 0.6120943 -1.4894639 -1.1593441 -0.36879155 1.3526503 -2.0170383 0.4515501 0.120381944 -3.0631447 1.682759 1.7866553 3.9077377 0.6761615 0.73678756 -2.6004272 -0.22772923 2.991584 -2.8356445 0.4695612 -2.2197716 0.09767388 -1.869803 -1.9647732 0.66300213 -2.650889 -0.08137932 -0.45593163 0.5662048 2.0930595 0.7176703 0.8385069 -0.30776218 1.039988 4.4868245 5.9964194 -1.3203521 1.9022082 1.7685736 -1.3261888 -0.63297504 -3.2207453 -3.3116684 -3.4946022 3.1669276 3.791195 -0.84563106 2.3607402 -0.30476415 2.894137 -0.1123356 3.7618642 1.0843961 3.4429321 -2.5983183 0.13875702 -2.595705 -0.04444796 0.07571631 1.7148361 1.8849975	3-phenyllactate is a 2-hydroxy carboxylate that results from the removal of a proton from the carboxylic acid group of 3-phenyllactic acid. It derives from a lactate. It is a conjugate base of a 3-phenyllactic acid.
25201303	-0.23537126 11.810211 2.0822783 -1.2196577 0.9075626 -23.609043 2.7245412 7.454426 12.914468 4.9863687 6.0538087 -7.065858 -6.5551453 7.163899 2.0123487 -5.7675443 3.4762826 -5.1027393 -22.950266 12.497682 -12.359615 -17.51237 -14.619317 -7.072754 -9.685464 1.1579124 2.432991 9.195917 -2.2637274 -10.795116 -0.9075536 -3.730536 4.2482476 10.420129 16.855448 4.5143685 0.6368458 10.098507 1.4592466 1.1182654 -9.108559 7.6790247 -0.9162644 -4.0323806 -8.639018 0.6608311 3.4685376 3.9173949 -3.0122612 11.371927 16.67704 -4.125392 10.315156 6.9574413 16.47053 -4.4938073 -3.2826242 1.9886948 -8.657673 -3.5433247 6.1498675 -4.948108 4.6857743 5.305699 -7.9686284 4.4862485 6.997435 4.026656 4.798717 -5.5926633 3.8814645 6.7645164 -16.95044 3.0744507 -3.4289532 -5.0923257 -21.305595 9.414126 3.2293663 5.313803 -10.453376 -13.387626 -4.352763 3.198265 2.642542 -4.5572586 11.146366 7.374723 9.986542 -4.366792 -3.590534 -0.06582263 1.8642014 6.878205 -8.759289 -0.031632178 13.312212 -1.2085009 1.7737498 -3.3986547 8.980924 1.4398403 -16.290632 -2.485049 5.045685 -1.1215904 -0.9157256 -5.085226 2.546418 12.890921 -12.419194 -1.5103519 -2.8129253 -0.2961048 17.441673 -5.1046124 -0.8024534 1.8079855 12.629458 8.968279 12.800957 -0.8886032 -17.469307 -4.942855 11.186049 -20.022753 23.467308 13.4111595 -5.6072607 14.454728 5.1890697 5.809035 -18.792833 18.226328 24.762897 3.523526 9.690119 -1.3531529 21.714638 16.570005 -0.5440264 -4.579134 1.893324 9.563743 26.106825 -11.797871 -3.194039 22.443995 -13.278114 0.31326753 10.427655 4.343807 -19.312014 -0.016216878 2.0341249 3.9714189 19.40929 11.702077 18.504871 -7.6154184 -17.58614 1.7505919 -17.631954 -4.29784 6.766907 -10.821559 28.313221 9.5746 -18.00769 -1.2145289 9.179214 11.094075 11.163457 -3.6204076 -1.8446002 -4.668459 19.497934 13.250688 3.1001482 -0.088070095 -5.4905434 2.1985598 -10.954141 -0.87763536 3.1358223 -5.0641613 -1.2506999 -4.6917415 3.06695 -2.8610706 12.583576 7.931287 5.5376196 2.9054163 -5.240629 5.907244 5.8485065 -1.7641295 -3.8300784 0.41952634 -7.4960933 -7.910269 7.230494 16.901405 6.433674 4.575228 3.156779 -1.4277971 5.911528 10.599495 2.3459315 -2.195461 -5.3380504 2.182958 -2.5139494 7.725022 -3.121746 1.5186965 7.401835 -2.4474602 -2.9689946 -5.489443 -7.4769125 6.311894 -7.5986414 -10.561332 -7.0751667 0.29381675 0.6596884 0.8097485 -1.4355044 7.4833703 -0.30048177 0.13344896 -2.0166876 -0.3079845 11.266726 -3.0482244 -9.505853 -5.8550415 3.3830953 -3.2371707 -4.7032175 -6.2821646 9.227373 -1.6204942 4.5103455 -3.9851856 -3.1573572 -2.4979267 8.748291 6.025157 -0.72014046 4.590496 1.8114009 10.642381 1.4510725 -16.256823 -4.379911 1.3709227 -3.0130358 -5.187236 -0.42174932 -1.5221004 1.2946825 -4.108917 3.400888 5.637451 9.6201105 -3.9668603 1.8005954 2.9538105 8.269013 0.96654797 16.933647 11.268845 1.0587208 -9.957337 3.6897385 7.02402 -0.050740458 -6.3690815 -3.204649 0.7140935 10.180758 -11.211889 -3.5664942 -6.2947016 9.992707 0.74450755 10.215471 -6.355903 18.15615 -7.0292273 3.6426678 -15.6902895 -7.385756 -1.1960759 8.316147 7.1958857	UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate is trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid arising from deprotonation of carboxylic acid and diphosphate functions. It is a conjugate base of an UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid.
36981	-2.6929142 3.5477428 -1.5809418 -2.240649 1.5247726 -5.1745267 -8.279433 0.9269436 -3.308411 -0.29161465 4.187172 -3.6179154 -0.12428561 5.148846 2.8415549 0.4268945 1.3370477 0.18473254 -7.6051874 3.8142443 -4.1058598 -1.0004487 1.4895682 -4.0749693 1.260305 -0.099056944 -2.6766405 4.26259 -0.84753466 -3.0517507 -2.7895334 -1.4350032 4.010921 3.0852647 -1.4807053 4.8117366 2.218354 0.5024635 0.86196226 -1.3209058 -3.2367542 0.28131807 2.264208 -4.199742 -1.2635175 -2.7506196 6.562491 -5.3434267 -0.46595493 2.5566092 4.63286 0.32370287 4.1013994 1.5282834 -1.2821305 1.5639511 -4.11042 -3.407072 -5.00495 0.3833857 -1.0058061 0.82492006 -0.42641056 2.2055135 0.33973324 1.9704483 -0.7593426 1.130165 -2.140877 3.1295073 1.8348235 4.172844 0.26710498 -0.3202827 -1.7959517 -0.6717129 -0.86056304 5.164518 5.097602 5.793858 3.4431932 -2.1744192 1.2744533 -1.2727988 -1.8429875 -0.80269647 0.721056 -1.198944 7.1558156 -0.92326814 -1.2850696 -7.3662915 0.07126039 0.89339 1.4634403 1.6264781 -2.674377 1.1640733 -6.387295 0.8082272 -1.3455215 -2.6707416 -3.771427 -2.0826726 2.19623 0.8525262 -0.1911026 -3.037059 1.4266237 1.3580797 -1.6556314 -5.122019 -2.5139716 -3.0809705 3.7926235 -3.002306 2.6943407 1.378099 -0.7223053 3.664301 1.3094289 -3.6813393 -2.9474022 -1.0042094 5.5366664 -3.2593265 2.1551166 3.1405752 0.103242666 -1.0169863 3.4052298 -0.9566489 -5.8962927 1.8057975 5.467318 3.8800597 -2.3553066 -3.7454114 0.1752556 2.8966486 -0.61488533 0.26899666 -0.2804334 1.0004658 6.7857056 -6.515409 -2.1126907 0.6059009 -4.5358295 0.85004973 7.621579 -4.6345067 -7.8981733 0.96873325 -0.29190716 0.77361465 3.1305017 -1.4823201 -1.4450418 -5.764733 0.4430876 -1.282753 -3.7297528 -1.4076152 4.2216525 -2.543069 8.605019 2.445126 -1.4308097 -1.8831682 -1.7345263 -1.6650317 5.6107364 -2.5050209 4.198439 -4.370736 2.7045243 -2.3980498 -4.386897 -0.047883913 5.475496 1.2491049 -4.245118 -2.2552788 4.0504684 1.1937642 -6.8618574 3.2234142 -2.5175278 -0.15540968 7.2495823 -1.6862478 -0.656134 -1.8927168 -4.8223248 -2.4054766 2.6313071 -1.7488681 -1.8507218 -2.186633 3.1545794 -7.686283 2.1292028 0.2503029 0.44334662 1.1688459 -1.2215939 -1.7195712 4.3018923 1.2533904 -2.716633 7.405145 2.1090438 1.2480253 5.2230806 0.26422703 -2.646601 1.6483185 -1.734721 -2.213662 3.4367812 -8.123019 -4.6780562 -3.2102015 -3.9811926 1.0193738 5.384433 -5.7364974 2.0482113 -3.7895577 2.371248 7.4743266 4.1333456 -1.2260566 -2.6820347 -0.2214149 -1.3632581 0.52789545 0.17902733 1.2454362 -0.44675934 -5.106995 -2.5436761 2.9170551 -2.8626242 -2.4446032 4.6914797 -0.27300802 -4.5873823 0.9300022 0.4732991 4.5115004 4.1481776 -2.2052326 -3.5343754 -1.0616622 3.639729 -0.7020031 1.1062258 -5.764944 -1.1959296 -0.10039146 -5.056594 4.3207045 -6.9042826 -2.1478455 -2.2302723 0.24644133 -0.3468757 4.2887836 2.1235082 -3.140627 0.8289342 7.263549 8.645215 -4.5289764 2.695458 5.987356 -1.3710265 -0.756273 -6.071313 -6.295201 -3.133473 5.7023525 1.1577787 0.015132904 4.026122 -1.5425661 2.791209 -0.8984683 0.032407075 3.2413967 2.6032512 -3.480547 3.9807363 -0.5774363 1.1210338 2.0743284 -0.8009101 2.6232219	3,5-dichlorobiphenyl is a dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 5 has been replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene.
90659898	9.445048 22.794123 8.373631 -12.204323 6.3547554 -25.830824 -6.6748257 18.086565 0.76605934 17.337255 21.762428 -17.132442 -0.35012105 6.879932 5.82552 -13.429321 6.409525 3.8868756 -36.17141 11.759478 -22.398619 -18.94892 -18.589426 -23.589294 -19.058014 12.766014 5.126875 23.686218 -11.606394 -18.242714 -0.8840494 -5.99448 0.9171331 18.028084 26.009373 12.152645 1.634748 26.836754 -1.724007 9.076712 -13.324889 -7.9299655 -4.3193617 -8.771507 -23.00815 3.1592324 7.243136 1.8132136 -5.611019 10.795952 26.6046 1.9481999 18.448572 13.642391 20.34847 -10.749094 2.5479443 -1.9427925 -8.307337 -14.487897 5.2109723 -17.953655 8.186924 20.388317 0.7787166 -0.6324033 7.8046446 0.68449175 7.86191 -3.4395838 2.149641 5.8329024 -21.212303 9.811194 -3.3736897 3.4636517 -19.047705 12.541006 8.12838 6.3155026 -11.968891 -11.243132 -0.36243528 12.445264 3.8306472 -2.017041 13.169288 9.673856 23.072102 -13.481585 -2.6879454 2.7883656 11.991562 0.789366 -8.556631 -1.1802356 14.831103 -1.1614319 7.860266 8.086635 12.713957 11.122261 -14.282242 -1.9606227 -8.840984 0.91565555 1.7435833 -0.77002716 12.26044 26.339558 -21.571363 -1.4943829 -18.190825 -4.825842 15.458473 0.41144094 -6.4665585 3.3882987 17.669136 19.881294 28.481976 -1.1272924 -25.44766 0.070335895 15.944851 -34.831116 32.886574 23.792683 -3.873857 26.171358 19.889147 -6.374855 -19.046637 19.53095 29.045256 -0.6956842 11.175247 0.24510235 34.45053 16.131899 -4.6902475 -5.0861416 6.153423 19.630192 32.885365 -32.318645 -7.8635764 33.446342 -28.076784 2.729183 15.914521 0.43789834 -27.499006 3.0501044 -8.293084 7.36794 19.505032 26.478743 32.413338 -11.334315 -20.64365 5.7070074 -22.413132 -15.052648 15.463606 -10.536379 28.257217 18.535912 -20.540295 4.230124 8.716859 16.662003 10.113973 -6.130637 0.447735 -6.554805 31.40334 11.983257 -6.133017 -12.078752 1.7903739 0.7320043 -9.865482 -2.8941338 16.000362 2.9699004 -4.152134 -3.5017152 6.9334135 5.0774517 15.494657 21.2009 0.8190514 -3.1706018 -7.092608 7.8239965 4.812155 0.6617713 1.1952962 0.11134637 -11.9986725 -10.406215 13.595896 18.603325 5.0825763 -1.5123624 2.9839003 -4.589767 14.084852 11.933241 -0.7243605 4.0103226 4.079665 -4.1283836 0.4169952 7.584551 -6.4450316 4.52362 18.727106 -3.5681505 -5.0329957 -2.323526 -12.865604 10.199563 -28.261522 -8.18005 -8.37839 -0.73241925 -2.5354385 2.551343 -0.10957233 13.813089 -7.823479 -9.397481 2.4635983 1.6449853 25.94211 -5.673101 -5.836387 -6.0416465 6.0662694 -2.6049078 0.035783205 -9.266429 13.97967 2.863054 3.2846427 -6.816966 -6.0875626 7.267339 19.296783 7.146538 5.503144 1.6646187 0.052173167 4.511197 10.720395 -23.608776 -11.039422 -8.119792 0.82878816 -12.303502 -4.016224 -5.923701 9.988838 -3.540907 8.759245 -0.009527136 15.632422 -8.495046 -4.7058477 4.7640386 14.494276 1.1050922 21.615324 14.895429 -2.0849943 -14.530295 5.938908 -0.2930948 -2.0425003 -5.087663 -11.807229 -0.9843835 19.52634 -4.5321155 0.1764349 -9.661474 12.99323 1.1979823 20.423288 2.2657802 17.73392 -5.9890547 7.594258 -18.680624 0.48317388 9.514091 8.053769 10.082617	(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-), an omega-hydroxy fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA.
482788	3.4724984 7.2339334 -2.6643903 0.13751051 -2.445939 -3.037594 -5.4510612 -0.7282374 1.0331376 6.3048105 4.183681 -4.2068367 -1.2210017 10.929789 0.11245023 0.04257275 10.385832 -2.2209713 -7.2780805 4.18745 -3.4263802 -6.166054 -8.056251 -0.21014574 -6.5147204 0.6390913 0.5176102 9.646056 2.0237653 -1.814546 1.6287384 -0.34152612 -0.96849424 3.8536246 8.137842 -2.3855577 0.08712283 2.7268918 -2.4418879 -1.20942 -4.1471753 0.7520437 8.272012 -1.266839 -1.0288746 -6.5630293 1.1209952 -2.4717119 -1.0812166 3.1519668 6.0093837 -1.926455 3.3826013 1.3186722 2.057516 5.74741 -0.70746964 4.380484 -0.103080526 1.5535686 3.5182962 -3.2608294 -4.24415 7.995913 -0.62515384 0.16950378 2.9800165 4.3418865 2.6193135 -2.28041 -1.6240256 1.164293 -1.709965 -1.3351278 4.5509124 -3.508987 -3.0462441 8.634994 4.4207664 3.769574 -3.4429953 -1.3817397 0.9942938 5.7448063 1.6324866 -4.16001 3.439952 -3.9882913 8.8152895 -3.5457275 1.4162469 0.31617534 -3.2896724 2.5965617 -4.4313226 1.0360564 0.6292047 0.9120953 -2.127834 -1.4163097 3.1545026 -6.849645 -7.1579895 0.9481658 4.615238 3.8470142 -3.632539 -3.7992105 -1.7510277 3.306365 -3.8188577 1.5499766 3.6546843 -0.44641423 4.621805 -5.5402956 -1.9678155 -3.3499973 6.408542 4.4199615 0.9273343 2.172768 -3.9804335 -4.0136533 5.4246387 -6.803312 6.1431108 -0.25763017 -2.7499824 5.052881 0.62461793 0.61486816 -8.0895 1.7100506 9.234074 2.145424 3.7371385 2.5521967 5.3800426 5.696096 -2.9308674 -1.8232162 1.4527731 4.9520025 1.9196587 -1.0222634 -3.7636826 4.3142843 -5.9762816 -0.9965181 -1.9883629 -0.53824943 -7.050895 4.0421925 4.684949 -2.9834929 4.74537 3.7079966 2.7393742 -4.428698 -3.5690422 2.9021597 -3.8176024 -3.4717782 -6.823011 -0.025988027 8.062519 1.7446468 -2.7782733 -3.4950109 -2.9269116 1.7800658 2.466 -0.59305894 -1.9719172 -3.1587973 0.27607274 4.2238383 0.9085672 5.2917967 -1.9433737 3.8475904 -4.53624 -1.6938109 4.0582848 -2.418652 -4.1405168 -0.7039949 4.6510186 0.5513455 6.233162 3.409553 2.2739198 -3.2105403 -1.1588404 1.5328118 5.8729563 -0.75490236 2.7311614 3.738222 2.283812 -2.5091841 3.4189982 6.0510683 2.413149 0.6175935 1.8493594 -2.7421765 2.7133365 3.4272423 1.7828293 0.7490181 -2.220928 -5.6425276 0.82173115 2.1808908 0.7295835 -4.019396 1.0288782 0.19453686 3.2397017 -4.4455404 -1.8421367 2.0098634 -2.495234 -5.2273293 -2.3378692 -1.8866479 -0.7680881 3.193845 0.16048104 -1.1367736 6.297572 -0.79116875 0.9527401 2.3509696 3.0958443 -0.15507996 -0.90690637 -6.245955 -3.8916514 -4.3477287 -5.4405527 -0.20216537 -2.327543 -2.1942542 0.9792335 1.7645621 -2.2908485 -4.6306496 3.2457576 3.8937774 -3.2711823 3.0479372 2.1484897 5.9383287 5.5007205 -4.983057 -0.5462896 0.54610467 -5.813765 0.831242 -2.7939448 -2.5869422 -7.2678366 -2.9546504 2.293857 -1.3797565 3.6848786 0.89138216 -2.747224 -0.55322814 -1.9518688 5.449874 3.9717739 -1.6572574 0.75372493 1.7623739 -0.9623039 -4.8347483 -11.07595 -3.963821 -1.8585117 2.324122 -0.42808118 -5.792563 -10.13699 -2.1861653 6.7529535 2.0497396 -0.253111 -1.5224792 9.942532 3.5301373 -1.0387117 -8.574749 3.9624953 -4.6869082 -1.1321889 6.5794606	Reynosin is a sesquiterpene lactone of the eudesmanolide group, found particularly in Magnolia grandiflora and Laurus nobilis. It has a role as a metabolite. It is a sesquiterpene lactone and an organic heterotricyclic compound.
10953398	21.49912 47.101128 -13.612678 2.0469017 2.884819 -45.216442 -1.315878 36.866653 42.032986 7.0857778 21.42768 -33.344383 -1.0334345 64.56963 3.848936 -8.396906 27.318325 0.08225909 -83.445755 44.63287 -24.28658 -39.589375 -38.650368 -17.366222 -30.74309 -5.2498994 -2.5973415 40.602966 -8.852455 -34.940605 0.49846974 5.1488085 16.647383 28.917913 46.194805 11.425708 10.089344 29.622398 -14.069912 -16.08938 -10.908449 23.445019 4.9882455 -22.91981 -27.840527 1.7822362 12.432126 3.1552498 10.345276 11.149867 36.011013 -23.420513 15.491734 24.324242 24.83253 -23.641294 -11.460905 -20.463287 -31.763878 -9.3653345 5.2660847 -2.3157835 12.765334 31.992617 -23.862785 2.5323813 1.4744565 25.080725 16.934141 -7.7946963 7.393952 11.8669405 -33.87031 11.178226 -1.9025793 -3.518984 -44.775574 36.239574 24.613014 23.78065 -17.08296 -32.67437 16.72784 17.77505 -15.8659315 -9.191204 38.201153 11.088308 32.767853 -34.23551 -13.289985 3.1988707 10.908213 7.884963 -19.81005 7.7873473 28.191423 -8.923628 4.125327 -8.004549 3.0694432 -4.7118893 -48.56104 -7.1180496 29.294302 -1.1966182 14.064638 -21.897215 1.4168569 37.5926 -27.357677 -5.3522663 -2.155677 -3.859156 40.560944 -14.724365 1.9195901 -4.3469453 31.923956 23.990677 34.336235 -0.23132558 -64.7366 -14.624072 33.29116 -52.927235 60.367695 20.501432 -3.9010472 38.29562 25.724184 8.203064 -54.717518 45.076923 74.06577 6.6232376 42.59388 8.21897 39.034184 59.702553 8.025477 -12.220167 -1.6120172 23.066547 69.27434 -15.46792 -14.495767 61.860172 -38.68837 3.8818874 36.76829 11.173843 -75.71054 -7.1046734 -10.235379 13.287691 52.380413 37.83118 32.21911 -26.112112 -35.27745 -5.8064322 -73.962204 -5.7699323 10.142129 -34.17498 76.176254 27.265171 -36.21039 -14.301104 18.530031 9.861297 36.230717 -18.924885 1.1259199 -13.149036 46.76285 25.475363 20.246483 27.237177 -6.5632825 7.007982 -11.183895 -2.8316703 25.530542 -16.708166 -2.5000434 -9.146137 2.973807 -15.065808 30.05615 13.971295 2.6167603 -7.7528653 -14.736798 25.84752 -2.2750337 -19.027336 -18.198824 7.5528226 -7.3767776 -25.957191 18.873922 28.962101 27.551546 20.127218 7.2034125 -26.690516 17.118229 28.510508 21.974749 10.045423 -14.93158 21.710556 -4.114372 18.049694 4.9096065 19.18804 4.90327 -21.089558 -17.127808 -41.362797 -20.286175 7.6223707 -28.13685 -36.03925 -15.228449 -16.822514 10.661051 -20.984852 6.446949 24.142088 4.483245 6.5688815 -20.084538 -3.1023843 31.504597 1.0049369 -9.994995 -14.026695 7.787117 -31.445883 -23.39042 -4.9698944 17.042017 -11.126689 13.557499 -11.827791 -9.605858 -4.821744 19.789927 22.887213 8.944158 -0.46197784 -1.2602078 26.938679 -0.4788359 -50.949474 -13.968418 -4.1954093 -12.903006 -10.107782 -19.49248 9.305473 -8.766908 -13.986953 8.497134 -3.079152 0.3102509 -0.91277623 13.33535 12.681431 13.88532 -16.178585 45.179436 14.124178 12.58526 -25.951044 1.8252119 3.3451023 2.284155 -30.516825 -20.738903 9.304073 15.271901 -41.18494 -12.41314 -13.857089 24.370161 -3.6525912 -6.0401316 -23.832567 57.514317 -18.859835 1.3898005 -32.944973 -15.999923 3.4451113 1.9300328 19.393072	DT6 is an oligonucleotide comprised of six thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.
74280	-2.5846472 2.7456367 -1.7546325 -0.32818398 0.80393505 -5.1516156 -2.6962113 2.154849 -1.4153683 0.71399146 1.3506361 -3.1747644 1.3545392 3.2754111 2.971404 -0.2697153 1.6929977 1.3203548 -4.5460362 3.485286 -2.9921143 -1.7133479 0.6589772 -3.9241548 0.5826949 -0.8411054 -1.39134 3.4290447 -2.4783368 -2.9263365 -1.490423 -1.2503182 2.7450247 2.2987425 -0.05162272 3.472471 1.5945001 1.5353432 0.19769704 1.7162597 -0.8421351 2.5228777 0.4878363 -2.4828546 -0.40315288 -1.1566597 4.6311507 -1.1936524 -1.0233483 2.0577917 3.5237088 -0.08301373 1.9184135 1.8284664 -0.43782032 -1.8953393 -2.7804942 -3.4325638 -2.0724907 0.06915003 -1.1474782 -0.5731075 -0.29045773 0.53638107 -2.3268135 1.4995217 -1.05036 0.56881744 -0.22346029 0.6933124 0.9250171 2.1450114 -0.6682538 -0.31627387 -1.7331125 -0.80829847 -3.5294268 1.9804186 3.1255085 4.684042 2.0187547 -1.5944899 1.04254 0.2703126 -1.3309914 -0.6059609 0.64316773 -0.59997755 2.3058486 -0.81389207 -1.4221436 -2.5432496 -0.6647005 1.352553 0.8364095 0.5731027 0.14314146 -1.1878337 -4.757349 -0.75126153 -2.8675969 -2.1474462 -3.0715523 -1.6581993 2.7463808 -0.4521826 0.72592205 -3.2660902 -0.14613245 1.632884 -0.18775567 -2.8826406 -2.1646988 -1.2228472 4.4070477 -2.5619295 3.5183673 1.0847896 1.1616273 3.9611125 0.8764103 -1.1294998 -3.3287764 -1.1583856 4.5383534 -2.6241057 3.2621138 3.44914 0.28906026 1.4985063 3.4148986 0.9749253 -5.0382257 0.940198 4.2092047 2.4331706 -1.6980058 -3.8101768 1.9143907 4.831654 -1.9262332 -0.4740357 0.059039295 2.4435267 5.794507 -3.3572974 -0.9430517 0.838537 -3.9225814 2.403719 4.3821335 -1.6507298 -7.2938194 0.60743356 0.023408249 -0.4793976 3.2670796 -0.6339409 1.1193643 -4.485984 -0.30798888 -0.07130891 -1.3933859 -1.8740351 3.2430658 -3.708571 4.5673666 1.7033129 -2.1867602 -1.9450336 -0.81210244 -1.2649479 3.3110082 -0.8643283 2.020871 -1.5211347 2.0759203 0.71846676 -1.8802916 -0.11319959 5.4105597 -1.5579399 -3.022248 -0.7351214 3.1398408 -0.72849715 -4.5450153 1.6795013 -1.0933272 -0.1798223 6.243313 -1.3867366 -0.03406723 -0.45385948 -3.8340328 -0.5449254 3.566844 -0.49882108 -1.156164 -1.9540664 -0.05146397 -5.877797 1.3418571 1.769232 -0.5416201 1.8568735 1.9327557 -1.2250389 4.1339417 3.145452 -1.1346139 5.0173163 1.0121797 -0.37337944 4.882154 0.7095838 -1.90477 1.6355575 -0.09606552 -2.1848578 1.2190804 -3.6061683 -4.87801 -1.9521315 -4.422076 0.71195847 1.9650486 -0.8036536 1.7553229 -1.9883814 0.71923953 5.304025 0.88586134 -1.8543166 -1.5686535 -0.19306347 -0.7112629 0.68716556 0.6556293 -0.41357124 0.995732 -3.0815215 -2.6310594 0.45211178 -1.0057721 -3.1751285 2.5460854 1.1947522 -2.7361574 1.6895006 2.694363 3.337534 1.6417966 -0.43146676 -3.6774805 0.67586124 2.724371 -3.3728375 1.2029974 -3.4114008 -1.1049653 -1.5344386 -3.596367 1.5429214 -5.0784807 -0.35214877 0.09090767 0.33034158 0.68409646 1.3591214 1.1145198 -0.33803582 0.76000124 6.0655546 5.97972 -2.5906177 2.428217 2.7952943 -0.6408439 -0.83820415 -3.5887215 -3.7717342 -1.9772255 3.8742263 1.6079419 -3.3869355 1.768248 -0.40474203 2.795733 -1.1418684 1.9109222 0.45157716 3.8094516 -1.9849691 0.83032227 -1.9868209 0.7149824 -0.5152806 2.2329338 2.8126726	Indole-5-carboxylic acid is an indolecarboxylic acid in which the carboxy group is the only substituent and is located at position 5. It has a role as a plant metabolite.
71728460	8.935832 15.741149 6.0814056 -18.53057 1.0573535 -12.748642 -12.419373 11.668294 -18.58414 13.3099375 22.670218 -18.188095 8.818257 -6.300453 -2.2874281 -10.858137 4.026992 18.524649 -26.151096 -0.8771738 -8.3766775 -4.795717 3.6614525 -31.002945 -9.0563345 17.125023 2.0661228 26.65058 -16.144674 -15.462327 2.2295146 -14.822923 -6.9415975 13.456666 25.10887 16.483698 -9.304947 33.63981 -3.2657843 18.21158 -1.8656808 -24.59106 -3.7037234 -8.157915 -25.984268 2.235042 -5.3834615 9.147299 -4.873674 15.480031 21.484482 12.990105 17.59314 15.6150875 10.9426775 -19.367332 1.3108208 -2.5179672 0.84476864 -9.0433235 -3.7375455 -28.392561 -0.5035466 34.697193 14.049017 3.23186 1.0907774 -3.8325338 14.246332 -12.337392 3.2637012 -5.283573 -13.377078 13.225069 -5.657462 4.582793 -6.2910385 20.000835 7.7757874 5.8904576 -16.248732 -1.4075451 3.3120403 23.304447 6.2266583 -0.49448997 5.0301743 6.93545 32.764328 -21.176786 7.8827615 14.748523 19.308287 -4.717447 -1.301951 -3.9747152 4.4222827 -0.5166231 14.000018 16.877718 13.564313 9.280764 -13.831068 -2.321433 -25.92728 14.921597 3.6632423 0.90154624 10.523835 24.110407 -11.659221 11.096115 -26.457495 -7.476221 -0.28902924 3.2063346 -11.800779 14.483505 17.83494 24.54167 34.665787 6.0978293 -6.162965 -1.2369171 16.9343 -46.391083 22.011002 33.21821 -0.8536613 23.68886 30.78368 -20.781868 -11.0124445 11.169269 21.368496 -8.248323 10.626089 6.8340573 34.164017 5.2572837 -15.761356 2.1001968 2.2289174 11.732541 27.76765 -42.99197 -12.247206 28.740583 -23.173853 1.4526833 4.334821 -1.1297617 -21.613098 7.0017424 -12.082556 8.801463 10.866874 27.699362 42.00546 -5.6037717 -30.832611 9.856145 -11.725458 -18.872263 22.904543 3.1505933 12.888704 27.937153 -13.744867 20.070732 10.068805 22.62781 -4.6712713 6.7557006 -5.0904207 1.0155901 36.031013 11.609626 -29.990446 -28.093357 3.295304 5.506785 -12.607502 3.1123233 19.916487 11.141729 -7.6610923 0.8228958 13.615618 22.639809 4.344356 34.97145 -3.3112338 -2.7153993 2.4079216 6.1849213 9.471277 17.871542 14.981984 6.97202 -14.170114 0.24682501 8.314736 6.373966 6.842178 -18.39942 2.8390136 -3.298738 2.602756 0.17624378 -13.9193 0.84409654 17.760164 -27.05581 4.2626863 -5.6687098 -10.700501 -11.644031 24.103432 -9.8114195 -10.298363 22.392687 -17.385098 13.165465 -49.869587 10.819964 -17.130392 -0.590192 -16.928982 17.76622 7.7539454 5.9805655 -11.126869 -16.45247 5.1062145 3.2025416 32.93957 -3.0982084 -16.614752 -4.8295293 -4.47641 -5.8511653 8.609086 -6.9318852 4.5165 10.723316 3.151349 -3.4551752 -10.980305 27.54907 19.465948 -1.4952825 -4.149286 2.9859538 7.970095 -11.083044 21.19732 -17.023525 -20.304619 -13.114002 8.7529335 -15.471686 -4.5914226 -12.8884945 14.269148 1.3475283 5.7565827 -15.501978 21.819986 -8.931896 -14.991418 -9.730532 3.4056027 7.809746 -0.49548757 34.745445 -9.279724 -7.4022465 22.122355 -12.203998 -16.664919 4.83387 -10.242851 -2.6312585 22.858679 17.747896 5.787161 -10.48224 18.105051 18.193888 20.39204 7.2092066 16.923147 -1.256805 13.087111 -13.685346 13.745556 -0.23492688 7.29256 11.546011	1-stearoyl-2-arachidonoyl-3-oleoyl-sn-glycerol is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specifed as stearoyl, arachidonoyl and oleoyl respectively. It derives from an oleic acid, an arachidonic acid and an octadecanoic acid.
5288075	7.7976937 13.782349 5.169133 -12.580187 4.338599 -11.419676 -8.340877 8.539781 -12.360024 10.963932 20.186615 -13.640578 7.006253 1.6048919 0.43529284 -9.561042 2.647386 12.70339 -24.566034 2.013921 -6.753907 -7.414999 0.08173832 -20.569323 -11.099154 13.167391 0.359829 23.129456 -12.127352 -14.799621 0.20076185 -11.5041485 -6.0741158 10.227496 21.8124 14.052702 -5.2944393 27.386435 -2.130228 11.936874 -2.607705 -16.711136 -5.0986595 -7.708953 -21.62744 4.313525 0.7839153 3.8843935 -3.217617 7.731936 18.72153 6.634773 15.65781 9.001556 11.299469 -15.613039 0.107406795 -1.7269487 -2.3874953 -9.821055 -0.6668548 -21.136494 2.209776 25.470646 8.569934 3.9193828 2.6627445 -4.1439342 12.378126 -11.466997 2.6668124 -0.9413061 -12.049103 10.116533 -2.7160757 5.886033 -9.866797 14.979277 6.6964583 7.0094914 -11.0099535 -0.64279264 1.602537 15.97327 2.7949104 -0.76799077 6.443134 6.1831546 25.645554 -14.243574 2.3555331 9.531792 16.459723 -5.0013576 -4.7191935 -0.46106878 7.0518084 -0.28129143 11.260162 12.051089 11.288823 7.636898 -9.42716 -1.8691202 -21.268013 9.200245 2.3599164 -3.6780722 10.236902 20.848852 -12.3416605 4.9795356 -22.677437 -5.6866984 4.0523925 7.718338 -9.834036 9.975355 13.184307 17.472998 28.18411 2.735972 -6.561222 0.7584801 13.277689 -41.5512 21.535679 28.810612 -1.856614 21.268978 22.524666 -15.593117 -10.444774 8.832198 17.267467 -3.8956194 9.349254 4.124871 28.239243 6.1679277 -11.273687 2.2421257 1.9144986 8.88931 23.880959 -32.344 -5.9777236 24.56932 -19.413124 0.5872386 4.718055 -0.4849279 -21.714071 4.275254 -8.703265 8.375244 7.0417614 22.534338 33.379837 -5.3049517 -22.420788 10.754444 -10.918148 -14.350886 19.281631 -0.47224072 9.697049 22.054981 -11.28404 15.537412 11.279989 20.515833 -1.2208614 5.6883693 -3.5010464 0.23360135 31.854666 8.760779 -18.829998 -20.281374 2.1681347 5.4620776 -10.549333 -3.0733974 15.188455 7.8808703 -7.8751974 1.6442766 8.590729 15.088087 6.972457 29.016329 -1.3115864 -3.8962708 1.8711431 4.424534 7.260317 12.358316 8.863897 5.227708 -11.65298 -0.6054203 6.743845 4.3988266 8.294629 -9.581793 1.6717098 -3.7615967 4.7311406 2.1953986 -10.7472725 0.08004224 9.896534 -18.568115 0.25917864 -2.5629132 -5.558988 -4.740815 20.821804 -6.898782 -7.905523 16.373407 -12.934862 8.310726 -35.622658 3.9748857 -14.094278 -1.3638158 -8.93344 11.483393 8.737823 7.247875 -7.4677987 -13.270348 6.1402903 1.5819542 25.0787 -4.139498 -14.261449 -5.2722034 -2.9517128 -2.2910404 6.8166866 -7.478532 5.4330606 7.2697873 0.34173793 -1.2059507 -6.2822423 19.962112 12.605112 2.675191 -0.008787975 2.006746 5.839715 -6.6756334 15.141357 -13.0281 -14.542473 -10.564594 8.59979 -11.386704 -3.8001266 -11.0044565 14.73524 1.1897016 5.6588182 -10.668903 16.194038 -7.244335 -11.187036 -4.7434316 5.477313 4.0963006 3.7952025 26.755243 -5.153543 -7.64517 15.399851 -9.231314 -8.808467 1.9940996 -10.060416 -0.76194584 17.060822 11.414591 6.0389595 -9.216816 12.452526 11.258074 16.413065 6.496613 12.78788 -4.2668386 12.275511 -10.744809 3.8723238 5.0328445 5.917122 9.5528	1,2-di-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine is a 1,2-di-octadecadienoyl-sn-glycero-3-phosphocholine in which the double bonds in each fatty acyl group are at positions 9 and 12 and have Z configuration. It derives from a linoleic acid.
16061189	13.84508 12.315912 0.8549705 -12.677111 -12.58255 -10.399205 -14.413141 1.2461417 -8.130839 15.525693 27.500174 -12.418675 11.850855 18.303118 10.192477 -11.196302 19.641518 -2.0945873 -23.316553 7.39356 0.4647009 -16.740028 -7.813231 -11.0311165 -15.026725 1.6558399 14.980869 29.469532 -5.1986156 -17.524471 -1.909463 2.5316825 -4.612361 9.190312 25.487686 8.534996 5.8112273 1.3047005 1.6157587 1.2839259 3.179123 2.1593292 9.009854 -8.956785 -0.4009299 7.591998 -0.5017508 -4.2556343 -0.5923986 -2.123806 15.240178 -1.6043246 1.4189382 5.551782 0.64975715 4.5513024 -6.583363 6.4750867 1.7690864 -4.7625923 10.610923 -1.0633941 -6.828241 14.884298 -6.176368 2.480895 5.340349 7.5171046 5.325902 -14.783615 11.833484 -0.5907262 -22.338017 -4.045465 -4.255311 -5.2434235 -16.223013 15.750455 12.941947 12.100683 -6.3624315 -1.4712572 -0.90703136 18.423546 1.1219547 -3.1065664 -9.863422 -11.679681 14.226634 -7.61471 1.8898602 -0.24480252 8.265693 4.228578 -2.9762652 4.9802895 2.9780385 1.5474257 -9.15764 -0.41009113 9.3064375 -15.520587 -11.725091 -0.5477934 1.9285483 10.189633 -5.266813 -5.6209126 3.8886697 5.744721 -7.308973 7.21652 -14.819223 -15.98586 5.7476273 -10.649659 -6.9268827 9.989239 9.159487 19.922268 12.750836 -2.8470857 14.049847 -0.01204057 12.673578 -23.126713 14.930907 7.5238113 -6.7048373 13.072635 3.2071044 -2.9139314 -19.547226 6.0182004 15.351653 -1.7666172 1.2642685 -2.5606802 23.454521 20.907005 -3.892368 0.27153027 0.31486878 7.7913904 11.009504 -28.551874 -15.118195 10.788267 -8.216365 -7.8878694 -9.783216 -2.0621278 -19.640318 8.698491 11.085182 -10.912314 -2.5836017 12.149097 16.39415 -11.8824 -12.037087 13.036475 0.1786841 -7.080542 3.7928627 3.944352 7.8623157 18.513248 -11.205464 -3.8245883 0.04145187 20.54712 -1.178408 8.4495 -8.640895 0.93048906 10.571794 11.285471 -1.5841951 2.2673805 1.7909176 -1.4207253 -17.474285 -4.1833653 -0.8686389 -2.1156611 -18.54853 4.468321 -3.8361409 -0.37036085 9.477803 13.442467 9.020467 -7.411922 13.480323 10.148097 17.819855 -9.557174 10.475516 7.901208 10.23904 3.574355 1.7173083 7.2527504 -4.237697 -2.15638 7.572239 -11.7816925 12.598161 -3.5357194 -0.1678853 9.725391 7.5999107 -4.69659 10.001118 -3.8348625 5.235002 -6.8493576 1.8658953 2.1908097 4.777201 5.380832 -11.638457 2.817147 -9.743021 3.755823 -0.497456 1.1261857 3.7616577 7.9449825 2.4472163 10.272043 4.674159 -10.072464 1.0823412 -7.2228503 -3.152718 -10.251181 -8.391143 -19.429918 -7.337116 0.9646206 -4.5007606 -5.192062 -4.7851424 8.809223 -4.937138 5.642697 -6.885344 4.4202375 3.8417459 5.9478397 -0.92876667 2.408708 1.0890039 -2.4777164 10.988386 -0.3024111 -3.3758333 -7.773352 -3.4396167 -8.233771 -13.693468 -1.3795269 -10.205542 9.673764 14.8198395 4.3451066 7.800401 -3.3868382 -3.472889 -6.7510204 1.0672604 11.543014 -6.8128695 5.117377 0.53160495 14.045849 4.7838144 -4.450606 -21.094948 14.451434 -5.2236423 1.8815508 2.9619386 0.8285016 -5.40938 3.0153422 12.507994 13.162931 5.9537873 3.2899253 8.137961 4.114161 -7.0336337 -10.880327 1.0508492 4.8463254 5.289684 6.9953275	Adonixanthin is a carotenone that consists of beta,beta-caroten-4-one bearing two hydroxy substituents at positions 3 and 3' (the 3S,3'R diastereomer). It has a role as an algal metabolite, an animal metabolite, a marine metabolite, a bacterial metabolite, a plant metabolite and an antineoplastic agent. It is a cyclic ketone, a secondary alcohol and a carotenone.
25245112	-1.6905205 6.0165453 -3.1900926 -3.9738026 0.8670508 -8.533981 -6.409986 3.9417229 -3.571199 1.9432355 6.736465 -7.881154 3.179468 10.103697 4.9205523 -2.123043 2.9189148 2.2805195 -10.055569 3.280824 -2.8723435 -4.6201878 -0.6670658 -6.5522804 1.6601641 -1.585101 -0.73129755 7.903032 -2.9448 -4.245074 -0.870879 -2.7042835 3.7974882 1.8085951 0.56234413 4.5541806 2.0614867 1.2779255 0.18149263 -0.5806656 -1.8932884 1.2002889 2.627862 -6.237674 -0.2195605 -2.6833663 7.656016 -3.3036013 -0.7575885 2.7313013 7.094073 1.1216005 2.514277 4.067506 -3.1787872 -0.27231053 -6.5598807 -6.10108 -2.3275385 0.5164029 -3.1043081 0.14074671 -3.4787273 -0.6725457 -0.010125235 2.5829644 0.8551097 1.0657256 -3.5300887 3.4124863 3.057601 0.3538896 0.16678056 0.8400398 -2.0725636 -3.5399976 -6.631122 8.973227 8.972761 7.9356246 3.12276 -4.638792 1.6972642 -0.44753933 -1.300903 -1.5193455 1.4097052 -3.402822 8.853956 -4.4328084 -1.4923708 -7.4022956 -0.09678676 -1.2235973 -0.5776695 1.3718228 1.5308262 0.39087635 -7.9495564 0.54028934 -0.7141938 -6.73823 -8.257156 -3.1307223 5.442772 1.4656343 0.16234927 -4.2420726 2.8218744 -0.68596274 -3.638066 -3.733455 -3.5340855 -3.5235007 7.883443 -2.7841017 3.2472441 -1.6426055 2.5325055 7.3399487 2.2449064 -1.5797046 -5.328751 -1.6718515 9.154833 -7.536838 4.001191 6.907383 -0.42552352 1.4453746 4.3944607 0.14544182 -8.026902 -1.6609279 8.93803 5.5203924 -1.4312285 -5.5158987 2.601807 6.1845236 -0.92288125 -0.092753686 -1.1305934 4.343383 10.138732 -6.2000804 -1.9039212 1.8742735 -6.491262 -0.19485506 9.904911 -5.3107553 -16.008926 2.3069296 -2.8511357 0.041828513 3.956761 0.083297044 -1.5923327 -7.75641 0.04896389 0.9844341 -1.8256302 -3.3067296 8.036745 -2.1232085 11.183342 3.9899497 -2.2354226 -5.3378787 -1.4033321 0.9266212 7.43172 -2.6362727 1.6089162 -2.6645117 4.710798 -1.5039289 -3.6205978 3.9646878 5.450101 -2.1616094 -8.94109 -5.2447867 1.713697 -2.0349011 -8.394473 3.157293 -1.521807 0.14499265 7.471847 -0.63348025 0.06723489 -0.19766983 -6.985216 -1.2319775 6.0032234 -2.2435873 -0.9597007 -0.98668593 1.4006424 -11.98088 1.2833796 2.7259314 1.9836533 0.6062902 0.006532982 -4.539227 8.164044 1.6257808 -0.14951235 8.299368 3.239053 -0.026390634 4.5027466 0.8681008 -0.8718141 3.2246935 -0.07043424 -3.4748003 2.598987 -9.446791 -6.648565 -2.435038 -7.2537804 0.24320556 7.6121407 -5.4586234 1.7078696 -4.704895 4.044551 9.190598 5.4913435 -2.6516619 -3.174134 -1.5532248 -3.9486482 0.45015678 0.96873766 -3.0569873 -0.32440564 -7.0422134 -5.681281 0.3058806 0.67227113 -3.1899552 3.5265603 0.5719993 -3.3864217 2.3015184 2.4826922 7.7474155 2.4133916 0.94860387 -3.5431774 -0.8192902 4.8585424 -4.0979896 -0.7575324 -7.859385 -0.16852191 -5.8169894 -6.070968 3.002941 -8.610928 -0.28897917 -0.17313391 2.011807 0.7755536 4.571627 2.7546334 -1.9856031 0.5762487 11.385553 8.461648 -2.7479126 5.2446384 7.53435 0.8814844 -1.4198757 -9.849863 -7.99819 -5.4701977 8.429951 4.3689995 -4.6777153 2.884578 -0.49918297 7.2951994 1.8214155 0.24036193 2.9585865 6.6815066 -1.930372 3.7325091 -4.556086 4.531154 -0.5638393 1.7202774 4.930633	Aspulvinone E(1-) is an organic anion that is the conjugate base of aspulvinone E, arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is a conjugate base of an aspulvinone E.
644025	0.9485791 4.070083 -3.2358687 -0.91980845 -1.4972999 -0.6899576 -4.456695 0.5825214 -2.4352024 1.1489632 4.849803 -2.9218667 0.7293128 4.2300024 1.4136744 0.021020174 4.077752 0.0022859275 -4.725215 3.5902562 -4.020735 -1.5359192 -2.4105203 -1.8929399 -1.2726341 -0.17508477 -1.0165689 5.816748 0.27484137 -4.389521 -0.67904204 -1.7418123 2.221962 4.220596 2.8887866 2.0897264 1.515812 0.90737945 0.4534021 -0.6196953 -3.8120794 1.1282392 5.707602 -3.296311 -1.7698835 -2.0417607 4.588904 -3.300645 -2.8415532 1.3164455 4.7635884 -0.45461816 2.233307 1.7202806 -0.9727491 3.1989806 -1.2123812 -0.13939571 -3.5059283 -0.13659924 2.261581 0.40796244 -0.76512915 4.2048993 -1.281797 2.0454915 -0.003453672 2.6210039 -1.033149 0.4890443 -0.8957441 3.060384 -0.5956821 -1.3953128 0.95624506 -1.2254814 -0.19403651 6.2579455 4.641002 5.60397 -0.13376006 -2.8505783 -0.048242934 3.6671023 0.10561171 -3.196817 0.36981317 -3.188703 8.326194 -2.0346613 0.70765597 -4.081728 -1.8853602 2.7306325 -0.3701293 4.408391 -2.0747442 -0.04270894 -5.5121493 0.05130665 -0.5718642 -4.5156612 -4.617125 -0.9309772 3.4071882 1.1170944 -1.6059299 -4.084415 -1.3342568 2.9570165 -2.6630752 -2.3056228 -0.50337964 -1.5096892 4.0699787 -2.344368 2.2486398 -0.13706389 0.6088306 4.2294927 -0.34637246 -0.6064293 -3.8211834 -1.2465757 5.4059443 -4.515596 3.7805376 2.1006672 1.230853 3.3033583 3.109031 0.19001725 -7.694031 3.5966158 5.348451 2.1165237 0.27918556 -1.4772773 2.4634013 4.011062 -0.6460504 -0.17212535 0.76961887 2.6002016 3.1689997 -3.73286 -4.3263087 3.707348 -2.3859897 0.6813793 2.1971147 -2.407513 -6.100669 1.7622725 0.45691997 -1.558694 2.7164698 -0.6216533 -0.3979028 -4.5195713 -0.109414905 -0.8894165 -6.2716355 -1.5474901 -1.0263014 -3.358709 7.9032574 3.1744838 -3.161009 -2.7574418 -2.567352 -0.61513054 3.8763142 -0.8098784 1.2879705 -2.623319 -0.32974178 0.041180447 -3.8636549 0.9245924 2.9912093 0.8627732 -3.9194946 0.37745064 3.5333555 0.70096475 -3.8531556 2.8034494 -2.2670228 0.46362406 5.9951677 1.2962526 2.1024392 -2.9270568 -2.2487195 -0.6140671 4.127046 -1.6810267 -0.08363726 0.2008852 3.2163668 -4.6669044 3.2748632 3.655887 1.9382991 2.457671 1.1784306 -1.4331286 1.9816308 3.1713057 -0.82524395 3.2733958 0.45375845 -0.022727877 4.671059 0.04500497 -2.1872091 -1.1595314 -1.576487 1.6381779 4.8200755 -6.9476566 -3.0325952 -2.6464996 -2.7336435 -2.1955938 2.5201848 -3.433677 0.63114613 -0.28607792 0.18969503 3.8358192 3.1858478 0.0022473931 -0.6341872 1.5922672 -0.92510974 0.79707605 0.1752428 -1.5190978 -1.7482618 -4.9315557 -3.7958236 2.02698 -4.635553 -1.5922582 3.9110343 1.4631764 -4.072889 -0.45074642 2.2268598 3.1875947 3.7664442 -0.718577 -2.9183462 1.4954131 3.2311704 -2.421238 0.8410061 -4.0599675 -3.049518 1.3013195 -4.6451097 2.6167746 -5.342846 -3.030342 -1.0459979 -0.5911757 3.1869817 3.0700536 1.8716975 -1.6090053 -0.13724694 6.756753 6.2680845 -5.2187276 0.46939614 3.214852 -2.3470044 -3.078605 -7.327303 -6.118717 -4.204918 4.05049 2.2818892 -2.8062656 -0.53713346 -0.9275178 3.4445407 0.07440252 1.6413049 0.8212867 4.414561 -0.8498776 1.5235605 -3.2126021 1.6540498 0.03122446 -1.3422451 3.449577	(R)-ketamine is the R- (less active) enantiomer of ketamine. It has a role as an intravenous anaesthetic, an analgesic and a NMDA receptor antagonist. It is an enantiomer of an esketamine.
11669392	-0.5686171 4.7476025 -2.7437465 -4.8955812 -0.011368163 -11.591855 -4.92857 2.9965823 0.408506 1.8298672 11.669007 -10.530508 2.0881436 14.920626 11.164625 3.038068 10.237246 0.69961995 -15.870245 7.495259 -5.1571994 -10.279396 0.8010025 -7.8846526 2.1992307 -0.1301713 0.72071636 14.519741 -3.7498376 -2.4929533 -0.042966932 -2.563846 6.5094037 8.000016 1.5342493 4.0204463 1.3166761 3.795958 0.721903 -3.6541154 -4.852519 3.044595 -0.009275794 -10.479024 4.5976763 -4.312179 11.405228 -6.013931 3.740481 12.407742 8.303287 -0.64029205 4.9332504 4.9926896 -0.76672715 5.248361 -12.483415 -2.9348962 -3.5946426 -1.9433416 -3.3752015 -5.369905 -3.527149 3.415805 -0.5874608 -4.26953 3.4627862 2.8542635 -1.2974554 6.9980183 6.192433 -1.507955 -0.7122873 1.4716809 -3.1211812 -8.391877 -11.305332 14.576172 12.384003 9.294834 2.051276 -7.250146 -1.5474299 -0.3378968 2.2349732 -4.147139 -2.2335036 -5.1019993 15.969498 -4.9320407 -1.071877 -8.630636 -2.327341 1.524211 3.0333037 3.676687 3.2180564 0.5602248 -7.5877604 -0.74938136 2.9649122 -13.357565 -12.972502 -2.8769093 7.904934 2.0342338 -3.9233606 -7.044233 2.3468356 -2.5888472 -6.1845994 -2.6664665 -1.6826862 0.9842366 11.059443 -6.7858915 0.7234069 -3.8993092 3.3222506 10.733327 6.05541 0.18223542 -8.0040245 -4.1361227 12.59988 -10.496423 8.692041 7.411651 -7.5167027 4.548891 2.3129418 1.7370678 -13.745502 -0.99756575 15.323004 9.839567 -2.8228908 -4.84955 7.001236 11.336001 -6.4561667 -3.0559301 -2.6362662 6.777824 11.875631 -10.485532 -3.5070453 0.81712097 -9.8599 2.9828758 10.612366 -2.9178553 -20.53473 4.1602697 -4.0549865 4.7284427 10.824632 2.071643 -1.428183 -10.575055 -5.6638503 0.916112 -1.6723733 -5.5531797 8.829946 -5.9000506 16.531204 6.5861845 -4.1960645 -8.748847 -2.6812277 3.0615795 9.229112 -2.8981707 0.7810369 -1.0458292 3.8001833 3.465305 -4.741569 7.0243034 4.738673 -3.1991248 -15.222623 -5.0663176 5.783954 -4.317603 -6.7927155 3.5007493 -1.1636333 4.672353 6.6975236 -0.10141066 3.179161 1.1914903 -11.190736 -0.30344075 8.055355 -4.0359015 -2.3397064 -2.3908668 3.191941 -11.34389 5.407367 5.6804066 -1.5007106 -1.3108569 -1.6786226 -1.9462112 6.0273404 4.1512403 -2.7117963 7.526376 -0.7970894 -4.334055 5.5696893 0.56112367 -1.5193323 4.37488 -0.03206324 -4.4574075 5.7811174 -10.092893 -7.7214775 -0.5699315 -7.771686 -3.9564545 7.432118 -3.3967023 1.6796892 -6.449272 7.7053833 9.823632 4.4284534 -2.209346 -6.192306 1.2880077 -3.3894742 1.7599264 -0.062440783 -5.9741645 0.64736134 -8.521176 -7.6872196 0.814791 2.044871 -2.5908327 3.13435 0.63580537 -1.6825238 2.2701435 3.1320705 10.948625 3.9956813 2.5916061 -5.9118814 -0.12514384 3.0835776 -9.668753 1.8212795 -5.736269 -0.8778249 -7.7071695 -6.8891797 3.0430074 -12.679787 0.26712453 0.098094724 1.5801601 2.7773814 6.8723745 5.036407 -4.8988085 0.12421779 16.488407 11.830487 -4.876552 5.919611 6.254993 2.1465607 -1.3209357 -15.01183 -9.273719 -7.389334 7.430722 9.601766 -10.524202 2.7950518 -2.004075 11.102294 2.4021676 0.8643731 0.8226536 10.203728 -1.281675 2.4551032 -8.483982 5.5750422 -6.3054657 4.040034 5.9266863	7-O-galloyltricetiflavan is a gallate ester obtained by the formal condensation of gallic acid with the hydroxy group at position 7 of 3',4',5',5,7-pentahydroxyflavan. Isolated from the leaves of Pithecellobium clypearia, it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is a gallate ester and a tetrahydroxyflavan. It derives from a flavan.
70678885	6.73654 10.613874 1.7752354 -8.258306 -2.7929797 -9.157709 -7.4581776 5.3134823 -9.351978 6.1391277 10.99925 -8.46318 3.7114744 3.4300115 1.4727978 -6.5391088 3.9739537 3.1653247 -15.499186 4.6657968 -6.3066096 -7.818976 -3.0386894 -9.927981 -6.785384 4.6733212 7.5951805 10.63355 -6.0543585 -8.859905 -0.9476656 -4.7167125 -3.8670204 6.406192 13.317636 7.5706873 0.028836384 5.3761516 -1.1430638 5.1858144 -0.3084269 -5.6168895 0.2329791 0.121502444 -7.343973 5.2409706 -1.6961254 1.8509194 -3.141479 1.8230848 7.740277 5.4028788 3.9094572 5.510044 0.94999206 -3.2318583 -0.40965486 1.2013613 1.8472087 -5.203522 0.8349392 -7.990221 0.72107244 8.489463 2.5153413 1.0004106 4.0271754 -1.0188488 3.7926874 -7.216811 7.1097646 0.6585314 -7.646011 0.91850495 -4.444302 1.9058598 -6.3207746 6.1814413 2.036837 5.376144 -5.4590683 -0.5975654 1.3340815 9.298713 1.7576187 -3.6921642 -2.4960651 0.28483155 9.959402 -2.6145167 3.4433467 2.0002952 4.862665 -1.1296309 -0.64856946 4.043162 -1.6637541 0.07620844 -2.1153944 3.0343328 5.878193 0.615175 -6.3243785 -4.276198 -4.137997 4.947769 -4.0248666 3.7402525 2.7478697 4.6703105 -5.432556 -1.6233715 -10.328993 -4.590989 0.3783103 -1.3527732 -6.909127 6.8450923 6.039493 10.053444 11.965261 -0.006740123 1.051003 2.3352156 5.6561384 -13.622715 8.867223 10.694814 -4.028781 4.8307896 9.151809 -2.601076 -5.040456 3.0144992 7.9135933 -6.66388 0.8520104 -0.19417936 13.706487 1.6247056 -2.3462229 0.7001374 3.4365745 6.4276943 9.050213 -14.180456 -3.7531798 6.525654 -4.738519 -1.5889091 -1.856179 -1.8111992 -9.718433 4.0882215 1.6989162 -2.9414227 0.46748132 8.982482 12.249173 -0.7041272 -10.075825 7.6130238 0.75064695 -6.0992527 8.253613 -0.21287684 5.194312 8.35136 -2.4665537 5.0242276 -1.6659367 12.686305 -1.9044868 1.995933 -4.7263904 3.3063488 12.975431 5.5252457 -5.496925 -8.827773 3.4018915 1.0665655 -10.35759 -0.08906412 5.292785 3.6323578 -5.35978 -1.0933024 3.2476444 6.913311 4.605512 12.388408 0.89154816 -4.258195 3.9757607 5.694099 6.7957554 2.5793607 5.3290014 0.79468346 1.940898 2.7395623 1.4271163 0.23805466 2.9923823 -4.231671 0.9823312 -4.9563003 5.6953473 -1.7305137 0.50981104 1.9509711 5.880285 -5.3950152 3.3228192 -2.6034973 -0.7735007 -5.543642 6.0620456 -3.3568735 -1.9840114 7.0211835 -3.555191 3.7132432 -13.316025 3.003382 -6.767837 0.88260734 -4.0073953 6.758007 2.2466662 2.931447 0.4340393 -3.3415549 4.9681573 -5.380403 4.2445064 -4.5702615 -5.948332 -8.690369 -3.7121549 -2.3386097 1.6453743 -6.1027584 3.8796566 6.6375713 -4.380601 -0.27602488 -4.543393 6.890181 7.4130597 2.8270054 1.1627842 4.0836005 1.2862766 -5.7649746 8.9091 -0.49180153 -7.9113784 -4.1344514 5.825109 -6.458558 -2.5343847 -3.8519516 2.2912533 5.408636 9.142562 -1.9577098 8.37651 -2.73363 -2.1880476 -3.2061665 0.11098363 1.8072066 2.5686078 10.535873 0.30145153 2.6832755 5.039346 -3.120279 -7.857096 5.951339 -3.8318756 3.1755602 9.258725 4.4234347 -0.2563265 -0.38357663 8.153746 6.392884 7.528181 3.5233068 5.020598 -3.3353102 -0.8203897 -4.0952725 -1.15533 3.1251879 5.0439143 2.9792755	Lipoxin B4(1-) is a hydroxy fatty acid anion obtained by the deprotonation of the carboxy group of lipoxin B4: major species at pH 7.3. It is a hydroxy fatty acid anion and a lipoxin anion. It is a conjugate base of a lipoxin B4.
11090531	7.404327 7.5023217 -2.8028843 -4.32613 -7.1251297 -7.6991525 -8.863113 -1.6220772 -1.2023424 10.634937 8.001161 -9.122662 0.40211833 13.884325 4.4893026 1.2617978 9.590543 -4.1715946 -9.138339 7.750687 -9.119934 -9.23467 -9.182533 -3.9849656 -12.003344 2.3513772 1.6964914 19.658482 -1.4810443 -6.870293 1.0650724 1.1987326 -3.379218 6.698085 14.6768675 1.2471043 -1.367401 2.5410407 -5.939407 2.2722433 -4.0254354 0.6981996 12.626264 -0.13307485 -1.9462016 -4.5594788 4.8528953 -3.7552257 -3.281929 5.064939 9.256028 -4.8798122 5.62471 -0.34293938 2.958413 6.394953 1.9645959 6.8167505 -0.4635914 -1.4612255 5.3018236 -10.238673 -4.279221 12.759956 -4.0373373 -1.26689 2.7063193 6.2756433 2.438517 -5.288842 -3.4444518 5.690244 -8.267781 -2.9717612 2.795176 -6.021551 -6.2025595 12.684847 5.122829 7.1073275 -4.074318 -0.24826607 -0.32675865 9.554852 3.999133 -7.8439245 2.0449889 -6.480741 15.036439 -5.870928 3.0174255 -3.003301 -1.9918634 2.8989449 -2.301878 5.7911415 -1.9456075 1.6941303 -7.007373 -1.4157311 1.0957813 -10.403881 -8.450892 0.7641773 6.6690555 3.3655612 -9.184831 -6.97421 -4.8310375 7.361688 -8.040034 0.3725384 -0.16971825 -0.5713796 5.2306356 -4.734067 -1.9675238 0.061335802 6.977065 9.157932 4.6864076 2.5166726 -1.6746526 -1.4239256 7.3607445 -11.713432 10.65476 5.7756877 -6.371579 5.2328444 5.762521 0.08680919 -11.1317425 0.9955785 7.3344183 2.1756392 3.5585396 3.119636 9.182468 7.1865635 -6.5323076 1.402455 -0.4018532 5.5566015 1.953018 -9.125928 -5.97614 4.52529 -4.402621 0.13078232 -4.7639604 -4.7983685 -9.186879 5.3119307 6.6341376 -4.4172163 2.6381106 6.3701844 6.051421 -4.877552 -5.4597473 4.2368746 -3.6176093 -5.282428 -11.089344 -1.7800059 8.014757 2.9773235 -3.6737437 -2.7324905 -3.1504178 5.989756 -0.4869952 2.9693217 -2.253425 -3.942976 0.094745405 8.540221 -2.7506125 0.79899776 -0.013372486 5.5178695 -7.628128 -2.5647662 6.9825544 -0.48311397 -7.2668877 1.315667 2.1670775 5.1670837 8.141328 8.291577 5.9596963 -8.0798645 2.661641 1.5037184 9.721734 -0.8408617 4.0083337 4.558212 4.299602 -0.43384045 7.012892 7.896112 3.2616177 4.758731 4.750172 -4.102198 4.1307087 4.2264285 0.9648852 -0.644006 -5.645521 -5.4329257 2.144731 3.0258954 0.845922 -4.23076 0.3375576 0.55907816 5.4668818 -5.4441094 -3.8964067 0.5483908 -1.7485468 -5.5972414 -3.9663541 2.1014364 -0.91044503 7.3017173 1.1287166 1.634583 6.5202026 -4.071846 5.519211 1.114917 3.4264212 -0.31113684 -0.7172215 -10.110496 -8.219126 -0.9468422 -2.341074 1.2455606 -5.11561 0.9152545 -2.7202804 3.8888779 -3.8584557 -5.730843 2.9273334 2.3826025 -1.4872398 2.406331 1.279795 6.6671515 5.9594984 -2.6258202 1.2123392 1.8959453 -5.384122 2.0909817 -7.3418307 -0.91201514 -6.1087766 -1.622124 4.9810076 -1.7442234 4.3268194 -0.33432165 -2.4402416 -3.0392854 -5.2508607 8.762477 5.822292 -2.8422132 0.5456766 2.2505834 -0.71684265 -8.493292 -12.392721 -0.309874 -0.1611256 3.5561123 1.1226048 -6.5250936 -12.357908 -1.4794368 9.183926 4.9278493 2.8875108 1.0944784 11.403956 -0.9289166 -4.895734 -11.774332 0.55987436 -2.504016 0.44221762 5.9483557	Ergosta-5,7,22,24(28)-tetraen-3beta-ol is a 3beta-sterol having double bonds in the 5-, 7- and 22-positions and a methylene group at position 24. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.
70678978	3.6716301 12.993802 1.2266222 2.2250242 2.0570796 -15.509445 5.7914853 6.778241 8.880551 4.3496423 4.7255745 -4.724172 -4.226371 7.553713 2.798168 -2.403717 4.3998504 -1.5183909 -17.998983 11.950581 -8.787059 -10.935566 -11.792701 -2.430564 -10.921355 1.8002005 -1.0865276 7.277306 -1.7308377 -4.2797565 -1.3960416 2.260069 2.8967807 6.9057226 13.637596 1.1906533 1.9404544 7.560244 -0.704714 -3.6482174 -8.403333 6.022778 -4.485684 -5.004102 -8.960199 2.119637 4.314008 -0.26506904 -0.494616 4.6135497 11.146754 -3.5964165 5.8508544 3.8585756 12.785501 -2.5771868 -2.6833372 1.2070423 -8.133268 -5.989375 3.4792051 -5.626212 5.8423767 10.928452 -3.3098881 1.543349 1.6404109 0.91536295 5.185083 -1.9165124 1.397473 6.0667195 -13.780459 6.6102586 2.6721394 0.0072542205 -13.336157 7.8992968 -0.2575157 2.1243813 -2.9812198 -5.234567 -2.752861 -0.061388206 -2.0532415 -1.2443732 10.553488 2.4630575 7.7835183 -4.1821446 -2.3226323 -1.5518384 3.740272 0.07608263 -5.14785 -0.47597653 12.7804985 -2.8263998 7.030912 -1.5991793 10.166559 5.3141875 -10.121149 -2.0061393 0.43631834 -1.1162953 1.8345743 -0.47973633 4.845821 9.24818 -9.149665 -0.8450427 -0.8144867 0.42452133 10.096926 -2.1352148 -3.2253664 -1.4878129 7.489691 3.3642216 8.240998 2.4469044 -17.566473 0.9288131 3.4315124 -12.503677 13.881111 8.634212 -4.6592836 9.9986515 3.5793207 3.7970235 -10.741359 10.18831 17.19216 0.30904913 11.596875 0.3468583 12.678702 9.55522 -1.2698687 0.07518487 -1.1030467 5.2742352 16.248465 -9.206943 -3.457786 16.16474 -11.354998 3.6813338 10.294719 2.791824 -14.166942 0.028053008 -1.7432066 7.410181 13.292481 12.4552145 12.394407 -4.828908 -8.107382 2.0818405 -14.005896 0.15745692 3.3631198 -5.994616 20.022425 3.7420318 -9.418254 -2.1303606 7.9658074 10.8293085 7.712586 -3.1602826 -3.5676477 -2.3412607 15.023436 6.157253 4.8467307 1.7235997 -6.5981793 0.7479929 -5.858951 -1.1031374 4.81736 0.14779332 4.574042 -5.141376 1.206232 -3.6199236 5.463302 8.896319 5.286245 -1.0793173 -1.2783641 6.425884 4.6920996 -2.0582492 -5.6472135 -0.10996817 -7.0445557 -3.983015 9.082314 10.02876 6.935674 3.5914478 -2.2974253 0.9448199 4.602396 10.72852 3.077818 -0.6240642 -4.955968 0.17206216 -3.374835 3.9784148 -2.3456326 5.3751063 10.465305 -1.3242432 -6.5517964 -4.491667 -0.6242277 6.472265 -3.2349257 -8.580112 -6.6342344 1.381172 1.3746704 -0.05941368 0.8960808 6.112784 -0.7253271 1.4581096 -3.350037 -1.67995 9.217209 -4.0456147 -7.122349 -4.786404 0.13955566 0.0065777823 -0.2986724 -2.6516204 8.621821 -1.729453 -2.5694852 -5.0802455 1.2111219 -2.9230688 2.8430674 1.6767012 0.56158626 2.8869767 3.5048695 7.4643955 -2.3173802 -11.726769 -3.8468394 3.1717925 -4.3068075 -2.5304902 -0.13333498 -2.045269 5.567265 -4.348273 5.5775046 -0.9365642 2.9500735 -3.5220482 -0.006567966 4.5314236 5.2562304 -9.364061 12.0415945 9.238605 -2.4483225 -11.627079 1.6552895 3.657052 6.078104 -6.5101066 -6.376713 -0.66705084 5.030312 -9.70083 0.30225724 -4.6739244 4.345742 -1.383929 2.6475148 -7.673328 7.1708565 -4.2860565 2.212419 -6.4437995 -6.351032 2.8916597 5.897693 5.5416236	Alpha-D-ribose 1-methylphosphonate 5-triphosphate is a ribose triphosphate that is alpha-D-ribose having a triphosphate group at position 5 as well as a methylphosphonate group at position 1. It is an organic phosphonate and a ribose triphosphate. It is a conjugate acid of an alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-).
9840259	-2.0144582 6.812845 2.6273026 -4.243314 -4.4972615 -10.912349 -0.5805131 0.213114 2.0316913 3.2232506 2.8281653 -3.266523 -4.105936 -0.18290764 0.30261034 1.3134915 3.846223 -2.693185 -12.674287 6.705872 -4.5408907 -12.551117 -6.5887003 -4.1574726 -2.7550414 2.9174106 4.031159 4.7034674 -0.91988915 -6.283554 1.8891498 -5.936478 -0.24698009 6.501722 7.6960115 4.473556 -3.6700907 6.970706 -1.7206236 2.8437986 -6.6771917 2.8562868 2.9286606 -0.89373887 -3.5562615 0.9687676 -0.3998292 5.1955323 -4.6659293 9.304996 5.7710457 -0.485874 4.3468537 2.1508133 4.7124195 2.766437 0.463378 8.787451 -1.2334718 -2.7933898 4.544632 -5.592764 3.6304886 7.746415 -4.5266113 -1.0031792 5.891728 2.0368228 -0.61046165 -1.8239431 0.46377382 4.251162 -6.960978 0.33573198 -0.31337577 -1.8164475 -5.188596 5.337961 1.1998241 2.9625857 -6.8028646 -5.5539327 -1.9142761 3.6204953 4.9608674 -4.939161 4.357982 2.3414676 7.845939 -0.14604618 1.0037746 -1.6887356 -0.6825739 4.0128975 -0.6952507 5.0576386 2.9759717 0.79347694 -4.1335325 -1.7107611 6.040771 -1.2289925 -8.3637295 -4.172405 4.5875883 -0.84264123 -5.1072507 3.5826347 -0.7643394 5.1123304 -4.0501003 -0.9332593 -0.011410363 -1.0284123 9.074443 -4.9500194 -3.585222 4.289354 4.1613355 4.686252 1.315747 2.5183287 -7.144661 -1.1124996 4.483631 -6.105589 6.591504 8.756774 -5.4832025 5.117188 0.881313 5.537979 -10.700772 7.750065 12.565679 -0.69079405 0.6537385 -0.63555956 14.85786 5.192023 -2.8634083 -1.1915219 0.43519023 4.737792 9.914817 -9.775352 -4.9910216 8.462488 -4.1740046 0.90894717 0.9378759 3.1842268 -8.010727 2.8605385 2.8479521 2.379364 11.219619 6.6514397 9.323038 -3.767051 -9.4700365 -1.7118807 -5.5592074 -1.971267 0.622597 -2.5519238 14.6117115 2.7219977 -7.1956577 0.81377226 2.1016417 5.554696 5.571341 -2.5766444 -3.5738332 0.9822387 12.016684 10.875553 -4.2329254 -3.1687028 -3.932276 -2.787092 -8.598077 4.740944 2.4553115 0.710419 0.22883527 -0.48676372 3.3549678 1.5464389 6.234434 5.1967974 2.7280855 -0.3352908 1.2482603 4.4246364 6.664467 2.6421225 1.90979 -0.012807816 -0.5563787 1.4700124 4.2082143 7.01109 3.0835314 -1.0995017 2.4198384 -0.6279968 2.2347913 4.226717 5.260164 -0.6784682 -2.3087294 -1.1704468 1.6653507 3.2061996 -4.2261734 -1.1687374 4.9962635 -0.7791672 0.38474798 1.9428998 -2.319622 7.011879 -7.3783765 -2.8134422 -3.9717374 6.161043 -2.3808863 4.542135 0.6649314 1.2289579 -1.5753591 0.16213241 1.3550571 -1.8982452 3.0620582 1.2305912 -8.047182 -6.4889383 0.095335975 0.007040456 -2.2249074 -1.0824918 5.8945603 -1.6417571 -2.286975 -1.4691211 -3.6297085 0.092741296 6.9272275 1.7352351 -2.694021 4.5898886 1.6534553 0.38934737 2.9564185 -4.4300656 -1.7581569 1.7715366 -2.9501836 -5.3528743 1.0199144 0.13320743 1.1403804 -1.5491729 5.0792055 1.3135607 6.828046 -4.9537725 1.7415371 1.52252 -3.1337047 1.4116136 8.403089 8.127851 -3.1838527 -3.871006 0.6773368 2.3686848 -2.5135155 1.6577345 2.3761277 1.0485611 6.189736 -4.3810697 -4.7224894 1.228586 7.2912183 1.9851078 6.805345 -7.7815504 12.07304 -3.972304 -1.6543326 -12.118345 -1.3290268 -2.2386715 6.908803 5.034323	N-glycoloyl-alpha-neuraminic acid is an N-acylneuraminic acid in which the acyl substituent on nitrogen is glycoloyl and which has alpha-configuration at the anomeric centre.
9908983	7.021769 3.5740292 -1.5380287 -2.8465135 -6.2703586 -6.6346197 -6.143323 0.49520066 0.6272185 11.867698 5.9343038 -7.9409966 -0.6998724 13.082403 3.8377485 1.3606528 12.32356 -2.6284394 -8.500454 5.039015 -8.852552 -9.10082 -7.4289713 -5.9572144 -10.791249 2.84001 2.1714258 19.729897 -3.1340222 -5.9897346 0.6379346 2.9004147 -0.9734566 7.563714 11.71035 1.6313839 -0.68035567 3.9706821 -7.098995 3.3100965 -4.5451326 -0.09779157 12.68047 -1.0437014 -2.8093119 -3.9467864 5.3795047 -2.1969602 -2.542562 6.3065333 6.887491 -4.0535088 7.415814 -0.81936336 3.2341871 7.5906053 2.195917 5.052487 -0.55433315 -2.1083107 7.1505785 -11.7555485 -2.8313951 12.556501 -2.4502425 -3.7633865 2.3927774 4.7520857 2.184818 -3.526864 -4.5537753 3.8598263 -8.116039 1.0450627 4.273796 -5.032159 -3.2702327 11.55242 5.053647 3.840313 -3.122661 0.10080047 0.579732 8.835961 4.0349245 -7.276088 5.6274743 -4.441969 14.991988 -5.4161167 3.96602 -2.747094 -1.0785741 2.1102335 -1.6687294 6.018084 -1.2880528 3.2546859 -4.2174296 0.5183324 0.165851 -7.0026207 -7.375283 1.1193272 5.7275047 4.2262826 -8.68098 -4.1403103 -2.9238737 9.737604 -9.509676 1.7458689 -0.4226482 -2.2531872 4.4582005 -4.850754 -1.2360017 -0.7071239 6.9036083 9.655538 4.782259 3.4184508 -3.2013268 -1.7321608 5.555454 -11.619212 10.3929205 6.0947237 -5.461488 9.138774 6.496349 -0.0092268735 -9.647441 1.0360477 7.736411 2.536899 4.0469837 5.40071 9.195103 6.713198 -10.11273 0.66938895 1.4814743 6.3137035 3.554381 -9.349304 -6.889337 5.50763 -5.664468 1.852479 -2.9296021 -6.113247 -9.2587595 6.0796514 4.240491 -2.1990688 4.0220327 6.1905494 8.275231 -2.8682065 -5.9217124 3.4855921 -6.9276752 -5.7972584 -11.35708 -0.5390328 9.210484 4.0777907 -4.30554 -3.3285103 0.34218356 6.5520773 -0.059621923 2.516301 -1.0709263 -5.012844 1.3240738 10.69543 -5.0289197 1.4136968 0.9665712 4.068677 -7.1253266 -1.9980417 6.209557 -0.34783646 -3.744433 1.2488476 2.5336769 4.8442755 7.095761 7.22599 5.4735065 -7.0955453 3.3120522 4.4738135 6.416466 -1.4773132 2.9454129 4.6944585 2.785612 -1.4512936 7.225214 7.3384414 2.8115487 5.1456957 3.0178232 -3.4077024 3.288701 4.266633 2.1291857 -0.36558044 -5.768315 -5.216683 1.8537978 3.7312815 -0.68867886 -2.5256264 1.410555 -0.08478981 5.9449763 -6.971478 -4.140977 0.20333618 -2.7636962 -8.941355 -4.1092687 2.256201 0.6286915 6.1042104 0.72842187 0.8251526 5.224461 -2.2289762 3.2758105 2.3380728 5.188213 0.42926073 0.23911941 -9.487214 -7.0729537 -0.7461325 -2.6914067 0.89404273 -4.3875313 2.0205796 -0.9492899 3.4673436 -4.155276 -5.1773486 3.5271106 4.1598372 -0.39016342 3.8104675 -1.4414408 6.8313675 4.5143046 -4.7555556 0.26515776 2.6802473 -5.884479 2.7452807 -6.3253264 -1.198751 -4.3296037 -3.2684476 4.4593625 -2.463757 5.5432925 -0.07900599 -1.5192448 -3.1132045 -4.03164 8.6880865 7.9322276 -2.0216503 -3.4364657 0.26547524 -1.0697339 -7.516795 -12.362036 -2.3135042 -2.5884326 -0.05009559 2.4325812 -7.700536 -11.708073 -2.2722347 10.907635 5.906519 4.4465675 1.2421571 13.885114 -0.92506945 -4.640284 -13.891345 1.9627984 0.2619138 2.666292 5.857904	Cholesta-5,7-dien-3beta,25-diol is a cholestanoid that is 7-dehydrocholesterol carrying an additional hydroxy substituent at position 25. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 25-hydroxy steroid, a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid and a C27-steroid. It derives from a cholesta-5,7-dien-3beta-ol.
3713609	-1.2165943 0.78439415 0.6803477 -2.6708388 1.9555986 -3.4015772 -2.3589883 2.2956774 -1.2616053 1.6922528 3.8464055 -3.656758 1.3893638 3.8699172 2.8238885 -0.44840235 0.87118447 1.2705673 -4.299037 1.1846368 -3.112573 -2.5839505 -0.89190644 -4.2010846 1.4746721 0.77879924 0.2832709 3.867535 -2.1472018 -0.5946677 -0.5695791 -1.9346365 1.122239 1.3449875 0.43449992 1.7537644 0.42253762 1.8956139 0.59650934 -0.6313136 -1.4757074 -2.1830683 0.3423469 -2.8256814 -0.69017375 -0.53261465 4.272666 -0.89118636 0.08799113 4.4871964 3.3793743 0.32598418 2.0796657 1.8339547 -1.1332151 -0.27004778 -2.4758444 -1.9299473 -1.4268463 -0.31960756 -1.3011113 -1.4999768 -0.24899083 1.2155105 0.40113863 -0.26376116 -0.4257053 -0.22224678 -0.024001881 1.7530735 1.2036372 0.046289757 -0.42242053 0.624531 -1.4849257 -2.0345469 -2.6561048 3.8460555 2.9098375 3.615578 0.33190176 -2.1181872 0.4273451 -0.23877543 0.0741505 -0.943772 1.5832736 -0.21730089 4.2082453 -0.37761325 0.06361183 -1.44522 -0.09589883 -0.5392821 -0.05645846 0.24318364 0.4209314 0.7080511 -2.9623747 -0.14108819 0.68860304 -1.5530591 -3.5449061 -1.6253111 2.2821844 0.6598485 0.55912936 -2.3931048 1.749273 -0.59472156 -2.5291336 -1.9259123 -2.012142 0.3118594 4.167576 -2.1316457 1.859017 -1.5680628 1.2529349 2.9594347 2.8545501 0.2757529 -4.347807 -1.3715767 3.518822 -4.2786074 2.0937295 3.288724 -0.6483127 0.6876696 2.0812166 0.6635755 -3.0439143 -0.7205999 3.8121266 2.6679637 -0.7225955 -1.6164135 3.8839781 2.3125427 -2.332526 -0.24420014 0.692329 2.5994394 4.818582 -3.9866514 -0.14581585 1.3508621 -4.11443 1.8522599 4.4912834 -0.89284205 -6.632294 0.2917071 -1.8198217 1.9399704 3.6088111 1.5390563 0.7268175 -2.6239216 -1.7536147 0.56603736 -0.7130375 -2.4483883 4.2048483 -1.804901 4.8735447 1.7900747 -1.7832366 -0.4501434 0.54969746 1.653336 2.5244458 -1.1699624 1.0918391 -1.470855 3.164238 -0.017035304 -3.2605665 -0.5442685 3.5937557 -0.79364574 -4.0281835 -1.6590476 2.4995582 -0.9536556 -2.2880702 1.1449028 0.18105204 1.8522614 3.6821861 1.7861681 -0.7808721 -0.20770195 -4.4590836 0.7309678 0.6930171 0.30143228 0.72686183 -0.41817695 -1.1877482 -4.04681 1.5355005 1.4982095 -1.2378733 -0.9535647 -0.39321697 -0.37210315 2.477713 1.659667 -1.4870193 2.8062384 0.5224959 -1.3749474 0.57888514 -0.45960963 -2.1480114 1.5144583 0.9215334 -2.4451902 1.1525999 -2.8824735 -2.5825443 0.31169692 -3.9978046 -0.75746214 2.1203165 -1.0239383 -0.85408807 -1.9294049 0.9029116 3.7782238 0.435611 -1.0057054 -1.1617169 0.062119793 0.4409144 0.5919426 0.8198963 0.34565532 1.1343789 -1.675986 -1.3044469 -0.44680268 1.5452197 -1.5224713 -0.08335406 0.21774882 -1.7647481 2.2048423 1.3283895 3.084687 0.99432725 0.9784456 -1.3179703 -0.9711209 1.0529696 -5.0535026 0.6250027 -2.2794394 0.76922965 -1.9764929 -2.2302327 0.9703052 -2.3409896 0.043073595 0.40331906 0.4571535 2.026682 2.8167446 0.44364816 -0.19388296 -0.0874431 3.9153583 4.621334 -1.7305405 2.0078313 2.0481646 0.50342464 -0.02262434 -2.9394262 -3.994188 -3.3815398 1.7179408 4.397328 -2.5658364 1.5959119 -0.06668942 3.8475752 0.8620789 1.4222728 0.60906345 2.7789223 -0.9061316 0.933323 -2.7411356 1.3185441 -1.8730683 1.6914895 1.5949374	Dopaminium(1+) is an ammonium ion that is the conjugate acid of dopamine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a dopamine.
46173081	8.698292 20.901838 6.800465 -9.926278 7.7260427 -25.321556 -4.7994447 17.755774 3.1526103 14.073942 18.000404 -16.983402 -2.4240773 5.980178 4.7407184 -11.909045 3.5939317 0.4095478 -33.28355 11.634125 -23.944382 -19.963717 -17.559525 -20.416435 -17.335026 9.647487 4.6287303 19.086058 -10.139309 -16.92608 -0.5768717 -4.559779 0.93561405 17.351154 20.529549 10.208972 1.9932071 23.233957 -1.7079402 7.9663124 -15.067853 -3.3600786 -3.9894774 -8.418368 -20.50857 1.2243029 7.2231975 0.8723679 -3.7928867 10.314599 24.363573 0.5787915 15.2270565 11.6486025 19.875093 -8.016564 4.7992973 -2.2815688 -9.133933 -12.996544 5.4819937 -16.278658 10.585312 17.039766 -0.20832376 -0.5191231 7.925266 0.40026277 5.675204 1.5973058 0.3110277 6.767824 -20.919584 9.542375 -3.2074928 2.8047795 -18.065632 8.999725 6.478385 6.4365587 -11.49247 -11.607539 -1.120466 9.508171 3.720192 -3.828009 14.653688 9.928345 20.010586 -9.440518 -3.3418508 1.6220303 7.123741 2.3647017 -7.295037 1.0732348 14.817765 -1.9344119 7.3145657 5.9528522 11.77379 10.393565 -12.236494 -2.44791 -5.563987 -1.6136657 0.6058045 -0.61605793 8.240775 24.603237 -20.311148 -3.435698 -14.701229 -2.660832 16.109056 -0.3339514 -3.16553 1.7281345 16.164421 15.33398 22.89288 -1.3664213 -27.601887 -1.2164416 12.053929 -26.782244 30.369455 19.784784 -2.0639358 21.688978 17.178146 -2.2619119 -18.782202 19.716574 26.077991 0.25438857 8.986482 0.81217694 30.868774 13.75677 -3.6244247 -6.3882194 3.4601085 18.257483 30.46558 -26.908117 -5.2251587 29.106342 -23.818472 3.7167778 15.658825 1.5140226 -24.807621 2.6400983 -7.1354785 5.9119225 20.217327 23.780073 26.522373 -10.160772 -16.363087 3.3869483 -21.829903 -13.745934 11.900414 -11.862965 28.990366 13.932849 -19.70599 1.7819196 8.16907 16.134256 10.525608 -6.9037313 0.34111053 -6.9152765 27.96201 12.159458 -3.5801582 -12.046942 2.2525895 -0.10931699 -9.0943985 -2.5930607 14.005755 2.0370524 -4.1285033 -2.2292814 6.441601 3.4082692 15.130257 17.887064 0.41894338 -2.6625817 -7.9322286 4.921728 2.8228567 -1.0715423 -1.4233606 -1.3997777 -11.467783 -11.430487 12.089864 18.659626 3.7749095 1.1388493 3.023348 -2.815275 13.656205 14.093313 1.4119569 2.23445 1.7240776 0.7470682 -1.6803778 10.363696 -7.1271257 6.3398705 15.77327 -2.1493158 -3.748478 -5.9152346 -9.811137 8.916648 -23.395237 -10.047549 -5.853669 0.3811484 -1.7761611 0.92504257 -1.6032044 13.999951 -7.404778 -8.716105 3.1920164 1.5232086 22.400023 -4.636116 -3.416224 -4.2138305 7.5693316 -1.0662166 0.49009264 -8.424021 15.545374 0.37448376 3.6171694 -6.988967 -5.236701 1.2499601 16.217966 7.8445616 5.5047245 1.297118 -2.7791536 6.8918505 7.476742 -21.346365 -7.0051436 -5.055686 0.15750153 -10.195529 -2.3678086 -5.4258733 9.519882 -3.2876909 5.58953 1.1115515 13.176101 -7.375876 -1.177703 4.538819 13.972863 0.19580875 23.33985 8.261981 -2.0838227 -15.1824665 3.3014803 1.8926662 0.34030896 -7.6274123 -9.772108 0.09885982 17.239172 -7.1385374 0.23735593 -7.8902235 9.651493 -3.6768794 19.659334 1.8962591 17.232592 -7.6068707 4.87456 -21.177303 -1.7669178 9.099941 7.428212 10.010245	(S)-3-hydroxylauroyl-CoA(4-) is tetraanion of (S)-3-hydroxylauroyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxylauroyl-CoA.
11673949	-1.2887633 5.0157957 -6.260991 -0.12283583 -4.818571 -1.2778953 -2.0728393 2.0242603 -0.8037811 0.67541504 3.1470778 -4.355327 1.9980333 5.614306 0.25216925 -1.6548285 2.932538 3.1053813 -7.2927322 3.3907025 -4.061124 -3.2833822 -1.2167093 -4.0000715 -2.2073293 -1.7266557 -1.7555346 4.2399397 -3.0875635 -4.3218365 -2.1925204 0.5464785 3.828363 6.2845883 2.620305 4.3758216 -0.13554057 -0.26331177 2.2704978 0.0033573378 0.32990023 1.8252287 1.2325612 -3.837149 -2.0850787 -1.3735783 6.2785044 -3.0818512 -2.723543 -0.13234308 6.5860195 0.23124392 2.064851 5.619078 -1.0261673 2.0490346 -3.3620205 -3.9648821 -2.3533256 -0.67396283 -0.6172837 0.47888154 -2.1242223 2.9528942 -5.179171 2.8016489 1.6245034 4.449381 -1.248698 4.1143727 1.5700605 3.800178 -3.0999238 -3.625819 -1.1237876 -2.8105538 -5.310467 6.528868 8.2694435 7.58916 -0.30879545 -5.0783577 2.5702684 4.6119785 -0.5592588 -1.1383582 0.48249084 -1.509575 8.2965975 -4.6941586 -1.5692976 -4.727968 -1.7805239 2.2021961 -3.1613743 4.1955433 3.1496859 -2.8982463 -3.569703 1.7024313 -1.0466307 -6.197123 -7.4344063 -2.5362337 6.5253587 -1.4721491 -0.17338344 -2.1115656 -1.8775496 4.022613 -3.2635105 -2.324599 -3.0807452 -2.5102468 4.847271 -0.8310136 1.6806434 -0.57962877 3.1648862 5.8694186 0.67268044 -2.774287 -8.33471 -3.1992748 6.925612 -4.5749507 9.472538 3.317592 0.84610254 4.438761 5.4582567 -0.2986058 -9.075738 1.9035548 10.163817 1.4393803 2.6626008 -2.7842937 3.248687 7.466204 -1.8984205 -0.74275243 -2.3393917 5.591194 6.287386 -2.1393754 -5.7495637 4.2755065 -3.9628592 -0.40211484 4.7546945 -2.427229 -10.106137 1.2174426 -0.3589083 -2.6296515 6.0771403 0.76719385 -2.30425 -6.284037 0.56849086 0.6160043 -7.793975 1.1941543 2.078892 -6.6913624 8.809523 3.3435721 -2.7451725 -3.6996813 -1.5857378 -2.3687174 5.777331 -2.867623 1.013562 -1.8204374 3.3908243 1.7307596 0.080793425 3.8726757 2.9028704 -0.9232358 -3.8842733 -1.8485428 2.1106958 -0.94388217 -5.144274 5.126963 0.021690762 -1.9698244 6.2423778 2.469428 3.050269 -3.0396223 -4.4024596 -2.010116 4.2647614 -1.4332452 -0.568757 -0.9137692 0.094503485 -7.726274 2.5115771 4.696655 1.0782712 4.6783805 1.3037531 -4.5565195 4.71262 3.1703796 1.1380974 7.8931823 4.0073395 4.402425 8.444122 1.720887 -1.1748855 1.8151392 -1.1596243 1.0621302 2.6142092 -8.955464 -3.5916276 -1.6895859 -7.117688 -2.4086394 5.544009 -4.574306 1.3120747 -3.1283252 0.57631135 7.1842275 3.0672073 -2.4277072 -0.19891272 0.65564185 -2.146905 1.5158271 3.4871998 -1.5380876 0.076463416 -9.891894 -6.788529 1.1980513 -2.9647171 -5.077899 6.0487432 0.8044601 -4.1959105 -0.44275174 4.6817026 2.882048 4.5493846 0.49659234 -3.509001 1.880896 4.3038554 -5.3288994 3.0057986 -5.1198573 -2.6729944 -3.6930275 -7.080088 3.4210181 -5.906069 -1.9476821 1.1286951 1.0795943 2.8421297 2.4103432 1.2457215 0.6783807 0.81056005 8.289762 7.2826986 -3.921574 2.8816926 2.2262614 -1.2877353 -3.7925782 -7.7331777 -6.1132803 -4.133917 5.9051213 5.0656323 -5.476854 -0.8008135 0.8334074 4.514975 0.674011 2.125543 -2.197434 6.6283536 -2.0899668 1.2305155 -4.728302 3.824596 0.86952853 0.7573023 3.6520448	Ascidiathiazone A is an organic heterotricyclic compound, that is 3,4-dihydro-2H-[1,4]thiazino[2,3-g]quinoline-5,10 dione S,S-dioxide substituted at position 7 by a carboxyl group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has a role as a metabolite and an anti-inflammatory agent. It is a monocarboxylic acid, an alkaloid, an organic heterotricyclic compound, a sulfone and a member of p-quinones.
7257	-1.1826493 2.592308 -2.7089596 -1.2859789 2.4997954 -3.1993518 -5.3187714 0.47908345 -1.0585582 -0.9277563 3.120121 -3.2801867 -0.59642714 2.108318 1.1620892 0.37954316 1.0776477 -0.5247329 -6.967876 2.3174891 -3.0374672 -2.1902351 1.0077877 -2.2155223 0.77057016 0.20595205 -1.7031913 2.8052595 0.4993416 -2.2834578 -1.3066328 -1.6874864 4.1241407 3.5722597 -0.38506284 3.5345707 0.93134177 0.8430119 1.0781159 -1.3112916 -2.1424189 -0.6022643 1.108938 -3.2233 -1.4041786 -1.3756744 3.8592083 -3.7349615 -0.5951835 1.7934178 2.1937695 0.55750525 3.880597 1.2502148 0.15477729 2.2812102 -3.0152721 -2.403894 -3.3558414 -1.2426369 0.6002584 0.9578998 0.9875257 1.5014353 -1.501343 1.0715953 0.95161164 2.8755214 -1.8835546 2.522774 1.3451568 2.927311 -0.2717745 -1.2533768 -1.0340104 -0.47513488 -0.19156015 2.8241513 5.1960444 4.0355344 1.7901229 -2.2684345 -0.33476996 -0.7154652 -0.6788276 -0.7335877 -0.36011225 0.73271805 4.006331 -0.22173005 -0.5280092 -3.1673594 0.032316208 1.5865443 0.11364114 1.6520189 -1.4311442 1.087733 -4.136703 0.27434295 0.8836566 -1.1805251 -3.303412 -0.9590036 1.7871724 0.46663964 0.5966428 -0.83239484 1.2176378 0.17499138 -1.9174526 -3.1258044 -1.4225922 -1.9065206 2.9787934 -1.360636 2.433074 1.1077822 -0.9522634 1.9150587 1.5033052 -3.6356337 -3.1698902 -0.81732166 2.2763734 -1.0110197 2.1567955 1.3015926 -0.020415727 0.5426922 1.5538065 -0.5983716 -3.677622 2.9229507 3.4612741 1.8276725 -0.628623 -1.2120832 1.2862114 1.5700569 0.93652534 -0.5221722 0.23311251 -0.3214224 3.5603607 -4.161679 -1.6738707 2.5040016 -4.0774026 -0.10766163 4.1017413 -1.9037929 -3.9376147 0.012531459 -0.023902304 0.549912 3.774898 -0.87313354 -2.0180943 -3.3239837 1.07262 -1.5263885 -2.8543804 -1.1751227 2.050375 -2.774714 6.6091585 2.3601184 -1.7723343 -1.5808625 -1.4681699 -0.7426443 4.470753 -1.6952782 2.608239 -2.3124702 1.7311621 -2.7631426 -1.4596125 0.33430508 2.2953467 0.58326286 -2.0383418 -2.763062 3.518516 1.2221806 -3.719154 1.2485687 -0.08130886 -0.3681666 5.151998 -0.18214919 -0.557217 -0.6358925 -3.5830095 -1.2381384 1.3053533 -2.4364154 -1.1674246 -1.8467219 1.6052395 -5.296233 2.1509514 0.28835887 0.7382171 0.68269336 -1.121997 -1.3886915 3.1734893 -0.31671172 -3.1565804 4.9789987 2.1322777 1.4998839 2.4394403 0.46637395 -1.1419817 0.7731312 -2.3387256 -0.9152446 2.7484546 -6.416222 -3.2005303 -0.9709552 -1.7507725 -0.4810143 2.3729343 -5.300396 1.7664639 -2.3422666 2.897129 4.9597497 1.5004685 0.25600332 -1.4294388 1.1469293 0.71747655 0.32696527 -0.07848072 1.9002162 0.05366652 -3.667974 -0.35704273 2.7739184 -2.266449 -1.3335571 3.151244 0.30873358 -2.2550397 0.19641367 0.5310686 2.584135 1.7742325 -1.0610757 -2.50547 -0.77918357 2.112203 -0.79350346 0.9962316 -3.422408 0.101477206 0.13744262 -1.8764182 3.2237294 -2.941512 -1.6742723 -1.1684582 0.94043577 0.37339896 2.747873 1.225406 -1.5174979 0.7918622 3.4232223 5.3885684 -3.74015 1.7868674 3.0034642 -1.3653802 0.15002555 -3.9970496 -3.659573 -1.3247938 3.2559223 0.54435956 -0.11944558 2.517194 -0.62702787 0.7258714 -2.077574 1.0112711 1.8088785 1.1524748 -3.0031216 2.6992838 -0.33140504 1.3951153 2.5567913 -0.9921369 0.58213913	3,4-dichloroaniline is a dichloroaniline having the two chloro-substituents at the 3- and 4-positions. It has a role as an epitope and a xenobiotic. It derives from a 1,2-dichlorobenzene.
90659864	-3.112428 5.295127 2.9352775 -8.071274 1.6525987 -11.416906 -10.514669 1.7744431 -6.6213093 6.5351944 21.783405 -14.914707 7.705973 11.36413 10.936995 -3.4063466 5.579157 1.5931201 -19.538143 11.655736 -6.165714 -8.281935 0.3642685 -16.876402 -5.15728 4.659266 5.578211 19.761366 -7.063483 -6.69423 2.9197485 -6.462906 4.06934 9.574525 6.193991 8.856129 2.0144203 10.004172 2.081784 2.9020548 -2.9051268 -1.835207 -4.657539 -9.999065 2.759396 -7.0559616 8.093043 -8.299557 1.3213624 8.577272 11.838385 -0.65711665 4.723346 6.4585724 2.6061778 -0.3070388 -4.4999475 1.2161852 -2.4896297 -4.843861 -5.818619 -3.0549521 -2.2300425 9.375851 3.6065807 -3.985854 2.3228357 -0.8276999 3.3957841 1.2503774 5.866218 -1.2308099 -6.109776 5.362693 -6.134767 -4.8172894 -13.646424 14.879459 11.8797245 13.910806 -5.837338 -8.279936 -3.2567573 4.3975096 4.1072507 -5.0199647 -9.310813 -5.576022 19.075714 -4.21875 -2.7238677 -3.0186126 5.441201 2.4113438 4.467388 0.5141767 4.5410185 -2.1923099 -3.2491703 3.1164556 5.543881 -6.835392 -10.851749 -4.1461635 -0.53633916 6.330919 0.35615972 -11.333626 5.824671 5.876747 -7.804374 -2.734984 -11.460232 -2.5530026 10.300144 -3.275454 0.17685813 3.9799774 1.3741238 10.740319 12.714462 -1.4166942 -3.3482537 -2.3530433 11.619964 -18.768528 12.179193 8.697109 -8.045132 7.338853 7.665186 -3.7598794 -13.843238 4.828332 11.798711 4.5059037 -0.755567 -5.2339997 13.059206 10.3688135 -6.3269916 -0.42029747 -1.5494407 6.1727676 12.95152 -20.108189 -5.9251895 5.66661 -8.843978 3.3014789 8.187748 -1.95672 -16.436422 6.043134 -3.2465649 6.1446047 9.5444975 3.3198082 9.460076 -9.649932 -13.07441 1.883111 -2.75145 -6.6206074 18.623018 -4.7622437 11.453896 14.310803 -8.096195 -3.183144 1.4943875 8.296678 4.3817263 -0.96782863 2.974685 -1.7523081 10.725157 6.7173038 -14.038773 -6.657067 8.387955 -2.9864576 -10.796606 -3.5335116 8.170186 -2.2652144 -9.372978 2.7902288 0.82759523 5.8713336 4.0008326 4.4179263 3.1424432 0.4391953 -4.4470754 4.1827826 8.353642 -3.8523512 5.8318014 -0.4433207 1.4030522 -6.3865004 7.7594028 7.4459867 -2.2282789 -6.1288843 -1.7784944 -0.028693557 6.9470363 3.9995692 -6.069819 7.236191 5.2495637 -8.289359 6.889743 -0.98042035 -4.8835163 2.9064512 2.9466422 -2.2539952 6.7557335 -0.5996603 -12.235828 4.212467 -11.957196 1.0889666 6.1587133 0.5583403 -1.7021865 -0.44363564 1.5357556 12.900301 -3.455055 -7.375319 -1.8861942 -0.1682294 -0.083710805 -1.1530277 -2.880299 -1.1391206 1.4187763 -2.937939 0.34344125 -3.2501216 4.3591957 1.4756017 1.622251 -2.110892 -4.9644947 7.101403 3.183347 7.450657 8.158948 2.2793183 -7.1075354 -5.8527217 5.575284 -9.691999 0.14445063 -7.523344 1.0603412 -11.995296 -8.090324 -0.08556047 -5.6192603 3.3407922 2.2774572 3.1971216 5.0210786 2.2139595 0.51313305 -7.7844324 3.64824 11.972087 9.193261 -3.5025902 3.8998733 7.3381095 6.8732324 -1.5331947 -16.004774 -4.384076 -11.960555 7.160115 14.433574 -2.710127 7.625681 0.51226926 9.080844 1.8937551 5.2301683 2.3445735 8.773408 -3.4893513 4.072882 -7.5364056 2.0894387 -1.3406342 6.9397273 8.762848	N(1),N(8)-bis(sinapoyl)-spermidine(1+) is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(sinapoyl)-spermidine. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a N(1),N(8)-bis(sinapoyl)-spermidine.
10322152	-3.5008185 5.8279376 2.4462962 0.21047904 0.9218366 -20.725325 2.0999055 0.18757954 11.182381 4.6845584 1.4935348 -5.9663534 -8.592576 5.868959 5.9542212 -3.7011597 3.598668 -8.230733 -23.1791 11.0507345 -7.099557 -14.432723 -9.954579 -5.349864 -7.5038867 1.0223806 2.173049 6.375882 -0.7352448 -5.5680237 0.98716944 -1.6385611 2.572966 9.618067 14.132354 1.8318851 -5.5167255 10.305719 1.9930645 -0.6988507 -9.62011 4.5960164 -0.5021353 2.296489 -4.503266 0.05547659 0.88183314 4.9928317 -2.1373315 20.078102 6.653826 -1.3205876 10.632266 3.3498151 12.919391 1.4529135 -5.3630033 9.550925 -3.6881661 -3.2725065 5.681504 -6.545008 1.0579942 4.7157598 -8.049489 0.7845429 4.9651814 3.5936873 0.17889456 -6.079648 2.4414241 2.8696766 -8.782189 3.5067477 -0.4756136 -6.9283004 -16.861197 11.655444 1.2232735 4.0990825 -7.1917815 -7.7405705 -5.5135 3.6258802 4.3964505 -2.812195 5.9093523 3.2875676 8.255017 -2.6054425 -1.2399951 -0.53205043 -1.619653 4.7521873 -1.5689833 -3.5006578 10.980542 0.6608145 -0.42039746 -2.3103213 6.108553 0.017145462 -14.001979 0.41509628 7.9734216 3.1339946 -2.2929678 0.1281295 2.342856 4.6915717 -10.254452 5.206359 3.6911504 -2.534364 12.697152 -7.61112 -2.9666963 5.987481 8.090499 9.716113 9.465063 2.609897 -11.262977 -5.90512 7.498641 -16.78743 16.415707 6.686144 -10.748718 8.189002 0.8510249 3.6032927 -11.021882 15.871181 18.469513 3.3635037 6.6728354 -3.8299396 14.538031 12.471963 -7.742616 -0.34401265 2.9141932 3.2807534 21.886478 -6.67829 -8.201097 15.264384 -10.541199 1.0628526 8.974854 1.6758304 -6.8331914 2.2517796 0.5984576 5.5171366 16.66914 7.922814 18.122913 -3.4192224 -16.397303 0.8742514 -9.843743 0.69196796 5.086783 -3.132219 25.206764 6.835958 -11.329186 -0.8711947 9.245804 11.018759 8.656354 -1.7657833 -3.1623664 1.4992685 14.346353 13.357767 -2.769483 -1.8309867 -9.497645 4.652992 -9.66278 0.62533325 1.9545127 -1.2910187 2.7230554 -6.9292693 3.587902 -0.6886083 7.508418 6.1561193 4.166578 6.89446 0.83644176 5.072044 3.6348858 1.7366474 1.187351 1.4006023 -1.4882863 -4.2773356 6.6984377 12.734906 5.39142 0.6849951 -1.6266356 0.542488 0.26076004 8.396186 0.6502207 -2.3145964 -7.135068 -2.6358266 -3.5257218 7.8696995 -1.9490308 -1.3175249 3.5573378 -5.6730957 -3.4277728 -0.26654634 -3.25413 9.255844 -3.5361285 -9.7959795 -8.656693 4.58078 4.5031533 5.136872 0.24175243 4.4397283 2.1923046 2.1817517 -2.3529038 1.1987728 10.661801 -0.6237481 -14.336555 -6.160533 -2.8937535 -1.5427756 -0.86805815 -1.6232902 6.3449197 2.3087242 3.685918 -7.8106275 -3.553844 -2.4305503 2.8528 4.3237853 -4.8669653 5.3173976 3.8353035 7.2780986 0.2574138 -13.390623 -5.634426 2.9087188 -5.195667 -6.2305803 3.1292892 -0.7512258 1.4654424 -5.094221 6.3612523 5.836322 8.296829 -0.45144472 1.0541012 -0.5155769 1.2577759 3.218564 15.120676 12.244555 -1.4252155 -6.8790975 8.226077 4.8232203 -1.5344348 -2.9244356 1.6727124 2.378696 11.164939 -9.892469 -3.0699368 -3.797343 12.733601 3.8948805 7.3971095 -7.768701 17.139956 -2.3467686 3.1948738 -13.963714 -3.0126486 -3.2686784 9.372825 4.377297	Beta-D-Galp-(1->4)-beta-D-GlcpNAc6S is an oligosaccharide sulfate that is N-acetyllactosamine in which the hydroxy group at position 6 of the N-acetylglucosamine ring has been converted into its hydrogen sulfate derivative. It is a member of acetamides, an amino disaccharide and an oligosaccharide sulfate. It derives from a N-acetyllactosamine.
16088021	-0.80512387 9.263559 -5.765541 -2.7252796 -1.4661037 -6.809925 -13.484224 4.7965164 -4.6624804 3.2966046 6.4585495 -9.479724 -1.4627929 12.177341 0.45740098 -3.7286131 9.189983 3.436445 -13.924309 8.462858 -5.6706424 1.2914131 -5.4260426 -8.89551 -2.0245323 -2.7504568 -1.9917996 10.093038 -3.7063437 -8.237108 -0.24740934 -1.0382018 3.9646313 7.7523584 4.4995995 3.45455 5.5901375 1.8772198 -0.48828545 -2.2502167 -5.2875266 3.7840707 4.8292437 -3.6038308 -7.313631 -1.3156352 9.592175 -5.023208 -2.0435767 0.26205277 11.334142 0.07525016 2.131837 3.1239254 -6.9658856 -1.504061 -3.3742933 -7.3365064 -8.781874 -3.3682137 1.4203151 -1.4984242 -0.4723317 5.839614 -2.9265053 4.321721 -1.773342 2.3646147 -2.6276288 5.7863655 0.41860178 4.5943184 -4.0062656 -0.82394564 -3.7650387 -2.4224288 -3.6234124 9.713283 9.988503 11.317289 -0.39089662 -7.30785 1.0430617 8.285491 -2.8894181 -5.4657993 4.881425 -2.9505527 14.279748 -5.9451103 -2.4785385 -9.8872 -0.91819584 1.8878495 -2.462767 5.181335 -1.9454825 -2.98935 -9.19765 2.5536437 -1.5348729 -5.1562395 -8.981642 -1.2729396 5.0467477 2.0721238 2.754486 -4.2873297 -3.1558096 6.475758 -1.3273128 -4.867481 -3.9490893 -5.26161 12.595035 -7.1799726 4.684665 4.3574085 4.614466 8.9870615 0.3668542 -4.6606627 -7.988216 0.43555704 9.090603 -7.343954 10.615193 8.024476 1.685289 4.625211 8.669306 0.34419388 -14.757077 6.3552217 13.642501 3.084579 1.1895534 -4.003396 2.9532993 8.809824 -1.2861632 -0.28226724 3.5126555 5.809843 13.431877 -5.517779 -8.052662 9.285709 -8.35621 1.6169994 11.807565 -7.080527 -12.84981 2.3498538 -2.5850985 -0.4679325 5.385891 1.8721417 2.8351557 -8.211293 -3.5003746 -3.062888 -11.740495 -2.5757945 3.6373615 -10.71719 18.660097 6.3506722 -4.4877462 -6.4495425 -3.1375897 -2.7327251 12.962539 -4.0827847 5.596418 -5.0051904 5.101664 1.7992904 -9.184754 0.51616573 10.1369295 -0.3587667 -5.5268254 -2.0376627 6.6711855 -0.6515462 -6.683464 4.202719 -1.4923126 1.4041251 13.6600685 -2.778925 0.49797833 -4.1868734 -7.5920434 -0.3637236 1.7653401 -1.6028188 0.7352533 0.7378387 5.1019797 -10.8171425 0.9582699 2.4943604 2.7244928 4.270792 4.4135113 -5.5573053 7.9899817 5.5000925 0.83603233 10.072264 3.226974 5.6156874 9.019338 3.0307531 -2.4542396 3.378785 -2.5727816 -2.3557682 6.600484 -13.575488 -8.496656 -6.352474 -9.802577 0.17490005 4.144847 -7.1180453 -0.28758246 -2.1265697 -1.4616103 10.226649 2.262716 -0.032147497 -2.8820653 1.3078141 -3.3672194 1.6267471 2.230463 -1.563209 0.15608574 -13.151149 -8.748682 0.7836081 -3.987864 -4.3142853 6.767508 1.6785184 -9.103991 3.2857115 7.4795775 8.719523 10.584995 0.045344114 -7.5343466 2.500401 6.8133907 -9.42411 1.7499752 -10.287584 -4.7694473 -2.7721238 -10.758871 3.0208645 -8.663431 -4.5691276 -1.507814 2.7704637 2.9782174 5.8174505 3.7558386 -2.9021509 1.4405538 13.386103 16.44308 -6.5284214 1.9169843 4.780474 -5.4576783 -4.0837016 -11.634313 -9.892088 -9.618466 6.775788 4.022787 -4.3316975 2.6966064 -2.124832 4.1674767 0.13271219 3.4975655 0.2950294 12.913506 -5.5066915 3.1897795 -9.182385 1.9922625 2.5634863 1.3135397 7.469672	Alogliptin benzoate is a benzoate salt obtained by combining equimolar amounts of alogliptin and benzoic acid. Used for treatment of type 2 diabetes. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent. It contains an alogliptin(1+).
86289601	48.92704 130.19798 -21.90233 2.1683934 29.585348 -138.76518 -45.19161 91.87426 88.09977 49.34886 65.751625 -100.04083 -18.47947 143.35735 26.621498 -19.522966 50.535553 2.1812313 -208.38797 93.31893 -75.37067 -81.05557 -125.74029 -40.57907 -91.52381 -0.88277215 -26.306414 91.963905 -4.9207306 -83.375336 17.687243 21.70479 33.909676 65.49767 127.245895 5.670157 20.080729 71.23651 0.72405404 -64.05183 -49.726818 47.661716 -6.86705 -38.030594 -78.501114 -7.072413 34.81832 5.176541 14.957532 34.392563 94.117874 -54.994877 48.473385 60.31917 67.34419 -44.025013 -23.9501 -40.385098 -80.161224 -46.73584 22.521345 -24.432852 34.954655 83.14859 -57.37114 -11.660241 12.3531885 46.42357 29.895924 3.3641849 4.4475827 17.623959 -97.73716 27.053127 -4.758877 14.247184 -105.2957 97.38908 50.994873 52.30479 -36.490833 -71.938896 36.675457 53.448402 -34.78707 -11.389654 95.04794 22.313854 81.34762 -88.90564 -27.863104 -21.254137 27.726034 -3.0502033 -53.985004 9.068842 64.80554 -31.859058 9.268114 -22.146559 18.836205 -0.1835063 -109.88808 -9.17733 65.90253 -4.6105404 47.48928 -34.872284 9.104333 101.59496 -74.04609 -12.564711 -19.650286 -24.361446 127.920006 -34.382656 -0.62187535 -2.5511737 109.993935 63.138325 94.55514 -13.472585 -179.92493 -14.037637 95.56392 -114.83771 173.98047 58.902546 -21.146122 98.10078 46.403324 24.932219 -128.72409 111.52179 189.88992 17.885147 83.30877 5.0564456 100.82259 131.11708 28.687756 -33.698368 19.858227 71.81504 150.87817 -35.432972 -44.31555 162.12259 -123.73371 13.863805 104.63754 17.257586 -178.16962 -16.113325 -32.142155 35.244328 135.1161 103.065025 89.18712 -69.53467 -64.92705 -26.01097 -171.736 -24.871807 19.385057 -89.81449 208.70149 62.385666 -68.40341 -34.830414 38.796844 -3.7609987 98.73588 -59.111835 18.087273 -26.57775 90.12718 24.630571 57.374336 62.44601 -22.119846 6.326956 -12.002408 -33.34193 88.70652 -32.73307 -0.68386835 -34.173775 12.098433 -51.09006 105.052055 13.959201 -3.4315321 -18.385824 -41.640125 55.350567 -17.758654 -55.75473 -30.57112 4.6209874 1.6584613 -60.8736 56.914597 81.986855 66.74096 45.223244 21.426844 -75.83029 61.626686 67.812744 44.05669 37.871338 -19.695652 72.732925 -6.5463014 76.20226 33.162247 54.820747 9.78484 -42.682922 -23.52547 -159.22983 -46.56663 19.45426 -73.09442 -87.758606 -36.992214 -56.415977 40.431404 -49.493244 2.0138059 60.383335 9.636863 10.63617 -28.202269 13.083773 92.32535 -4.9594183 -10.186896 -40.194183 20.903887 -79.18994 -55.23599 -5.0606847 42.980835 -24.389538 25.458103 -43.516796 -13.516457 -27.83999 64.79853 51.462357 40.66206 0.8652728 5.221719 83.06084 -8.715785 -141.96385 -40.942074 -25.511465 -42.8053 -26.211845 -38.963165 31.082607 -7.727372 -40.008316 14.760492 9.458065 7.226112 10.060593 19.044165 49.017605 50.83505 -40.552883 139.03568 23.254387 43.863304 -71.12478 -10.00201 15.445691 28.58583 -79.525475 -30.218414 16.468235 31.172823 -104.6605 -25.600903 -54.849888 33.765232 -42.46003 5.9691105 -45.750874 118.5261 -41.263214 11.250954 -78.78611 -31.429394 16.969393 -5.5243697 37.36728	5'-d[GCGTGAT(6-4)TATGGAC]-3' is a single-strand DNA oligonucleotide comprised of three deoxyadenosine, two deoxycytidine, four thymidine and eight deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence G-C-G-T-G-A-T-T-A-T-G-G-A-C, with a (6-4) lesion at the central two thymidine residues.
86289297	-2.6411066 22.738583 7.079228 -2.602898 4.05088 -40.332645 2.8104904 3.9597993 20.541313 8.3083725 2.1526585 -11.168951 -18.855637 13.36319 5.5771813 -3.435581 9.715381 -12.64409 -50.27128 24.753824 -16.066898 -28.98206 -24.602898 -12.67493 -19.17183 6.7972875 3.2867155 16.34893 0.62124693 -12.5381 5.456906 -4.8688507 4.0777183 18.40263 35.01678 1.487778 -8.971797 23.787607 0.37790525 -1.2853686 -21.188093 6.215712 -7.1536946 -3.1655421 -13.139345 -0.7664988 -1.1282164 13.702815 -3.5025299 37.39519 16.58087 -6.1831574 18.631409 4.0226927 27.63707 -2.7220354 -3.2304368 16.434519 -10.790587 -10.6417675 6.2111273 -15.57493 9.854521 18.387741 -11.232284 0.23353752 11.344088 6.5373178 1.6318486 -9.556384 1.2324995 12.651663 -22.760506 9.965346 -1.2633507 -8.105738 -32.711006 24.250381 0.5402715 8.289602 -20.391912 -14.187464 -8.701732 6.0411725 9.361961 -5.609409 20.608942 9.351148 23.645048 -7.1434107 -4.0676084 -2.3017313 -0.72066486 4.9337 -7.17106 -6.219722 17.625027 1.0809286 4.8460546 -2.5112264 22.351662 3.7207031 -25.518528 -4.2023244 13.9852495 4.230307 -0.21494338 4.114938 5.3230543 14.472552 -17.69525 6.8395205 1.4658045 -2.2391074 30.035349 -16.305065 -10.650831 8.045635 20.270979 15.074549 19.186892 8.689271 -31.945227 -4.8986373 11.277476 -39.07708 34.662758 20.816093 -21.963547 18.474653 5.5088487 6.3653936 -24.658575 33.886555 43.775536 6.1385555 11.258927 -3.8237395 35.89982 25.815794 -14.710517 -0.97961307 6.4200764 12.3228655 44.43112 -20.893959 -14.163331 38.489506 -28.366735 5.432665 20.319 10.679897 -21.156954 6.3571424 -2.7357755 15.209734 40.398823 25.815136 38.87923 -10.442763 -34.026085 0.4660005 -23.803871 -2.542518 13.227608 -7.7862287 55.581867 12.934097 -21.601154 1.728968 17.435574 23.156118 17.147682 -7.6338415 -7.0144777 -1.5569023 33.3852 25.764286 -7.9118767 -7.328049 -19.116655 1.94208 -19.460066 -0.9442549 8.302284 -2.9235406 9.706155 -13.6166725 9.69276 -0.4694372 15.93664 16.15907 5.515973 9.21227 -0.53102946 15.434558 5.95683 3.6125484 1.5924846 2.482037 -3.880855 -4.6179414 15.254143 27.582756 14.773489 -0.54986054 -5.4280677 0.5102515 0.1381888 17.704834 4.7309785 -5.1047516 -14.547151 -6.983619 -10.468335 16.461252 -6.309068 3.3572876 14.740639 -9.457222 -5.750981 -4.3788004 -1.5014086 21.557913 -15.3269825 -21.241028 -19.748034 6.807363 6.0492306 9.017979 0.7373866 9.284735 0.91541016 2.3620882 -2.657582 1.7294999 25.576498 -1.1708746 -25.983377 -12.034589 -3.6356153 -1.3520708 0.18272482 -5.5771613 22.931597 1.6203574 0.33782187 -13.695366 -3.6786606 -2.8058898 9.898119 6.425997 -8.301642 10.921017 11.803698 13.876983 0.21298859 -33.84254 -10.950954 8.650171 -11.228493 -12.758055 6.091339 -3.7795436 12.128578 -9.245605 14.826177 8.088319 17.9117 -7.213879 0.3338077 5.0123234 3.406122 -6.539151 34.029728 31.515463 -4.579027 -21.045818 11.321498 12.791403 5.132706 -9.811281 -0.20750226 -0.9257959 22.610415 -19.729294 -9.806263 -7.019523 21.620451 2.753844 10.438103 -14.377491 33.757626 -8.176641 8.810957 -30.801352 -9.289079 -4.812706 15.91683 10.863279	Alpha-D-GlcpNAc-(1->2)-3,6-diPEA-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp is a branched amino tetrasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3 and O-6), with linkages as shown. It is an amino tetrasaccharide and an oligosaccharide phosphate.
25200341	0.11897674 11.458053 0.08238506 -1.8030798 -2.5378072 -15.795671 -8.082043 -1.7280746 3.4842625 4.9398026 2.6928332 -6.072461 -4.3125978 13.692376 6.027844 -0.9561531 11.763908 -2.796053 -17.825163 13.492312 -6.5949254 -8.823764 -9.04113 -8.967999 -8.875555 0.8624472 0.33604145 11.528188 0.19303283 -3.9505537 0.33203226 -2.3673897 4.0961757 9.8551 14.440497 1.2816457 -2.1080444 9.705662 -0.015198104 -0.27421546 -8.338836 2.8726425 2.259295 -1.2221729 1.420605 -5.2424083 2.599653 -0.49263886 -0.27248484 14.46253 9.755988 -5.4708786 8.222234 3.6612597 7.6272507 1.3525252 -4.417095 2.3535058 -6.4910975 -0.057727113 -0.33266228 -5.1405687 -5.171855 10.282081 -1.9290855 -1.0899632 -0.6454391 4.7433376 1.1584017 -5.3222404 0.53044295 7.2586203 -7.4061832 0.9631363 1.180508 -6.953874 -16.113205 16.55887 5.406859 9.522695 -4.695009 -7.494593 -1.0028327 6.0111494 2.676598 -4.8088713 4.085861 -2.0417192 12.466378 -6.6842337 -1.4977367 -0.2716985 0.34259987 3.5057065 -2.362402 -0.5220431 0.91283685 0.33269697 -2.8985305 -4.477701 6.3562317 -8.391317 -14.806686 -3.5422802 10.584718 4.781788 0.45292377 -6.81536 -0.38216716 6.2918644 -4.1179824 -0.08328386 -1.6781397 -1.3379151 15.450335 -11.671969 -0.80288017 2.535045 9.410054 8.487431 8.1731 2.142441 -11.729264 -4.5252295 12.140535 -19.963812 15.538616 5.1342697 -8.1807 6.6147094 4.4921923 0.25977832 -14.960573 12.173273 20.619328 6.981118 3.8170285 -3.6159632 11.695642 14.90722 -8.211959 -2.5344691 1.9598026 6.6702785 17.705704 -7.392721 -5.721714 12.092495 -12.272706 4.8952317 7.8211546 2.3056915 -16.904026 2.8683007 -0.9555208 2.1682796 13.775565 7.028318 13.497244 -9.969708 -14.940054 2.706153 -6.7740755 -4.513343 4.550082 -4.7399497 23.663155 8.539855 -9.426231 -0.90148133 0.47107017 5.353568 8.450651 -3.0994406 0.8242242 -1.1562363 7.59338 9.114042 -2.945868 2.3243508 -0.8664177 1.2012644 -10.347457 -1.9022267 6.85859 -7.517957 -6.516869 -2.3060129 2.3659875 1.0202351 10.60099 3.2111871 1.6185646 1.7363478 -4.838473 4.9802923 8.82136 -1.8961257 2.6177466 1.7502052 2.4051888 -6.4794097 6.5919623 11.181087 3.483272 0.17424399 0.1685682 -0.11019474 2.2940857 8.794887 0.46763438 4.238104 -2.7334306 -5.663661 3.4865203 4.96621 -2.3788686 -1.6474748 0.6579554 -4.76167 3.6357336 -6.8752756 -3.0155604 4.3491874 -10.336019 -6.665753 -1.1946573 -1.6592137 2.599761 -1.1235876 2.9069374 4.5947304 6.0617437 -2.1964629 -1.0549546 1.6183535 7.2181168 1.0628874 -8.487118 -4.1221466 -0.115903646 -7.5919275 -4.9374256 -1.2565774 2.1447196 -2.7819602 3.3126814 -2.083836 -4.2444882 0.15997933 5.9664874 6.002384 -2.1048903 1.8701988 3.9190724 6.296879 5.4402027 -15.939782 -2.4165857 -2.2381613 -7.4228797 -5.2087994 -4.6265173 -0.9726189 -8.611177 -3.2273283 2.5749657 2.5082166 8.170959 2.4729912 -0.1521985 -2.0136464 1.6285791 9.461952 14.997828 2.9734254 2.7662282 -0.32607064 1.5161192 -1.5896497 -11.344767 -7.2713947 -5.957023 4.51057 7.5365806 -9.988986 -3.4719777 -4.280491 12.6986885 0.13054731 3.1838787 -2.4958827 19.3095 -1.459367 4.2388897 -11.913542 2.5215337 -5.4951744 5.3199596 8.363242	3alpha(S)-strictosidinium(1+) is conjugate base of 3alpha(S)-strictosidine arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate base of a 3alpha(S)-strictosidine.
10856614	5.546383 2.7661443 -2.2585711 -2.7238886 -3.288031 0.7944243 -5.436215 0.47600967 -0.22126356 6.625472 3.3195968 -2.8618793 0.6543482 9.053791 1.9784181 0.56493354 7.523805 -2.1030128 -2.6850986 3.3226168 -2.5626636 -5.6047416 -7.264072 -1.5180295 -5.1524067 0.66568077 1.0466436 9.557519 -0.17347968 -3.514465 1.0727323 1.5162066 -1.6042213 2.6687276 6.3488903 -1.1137373 -0.050263524 3.1310134 -2.8422015 -0.58556336 -2.4138246 2.3453057 9.393052 0.12908478 0.40674883 -1.8955171 1.5412785 -2.504755 -1.4417658 2.531563 4.5794535 -5.34346 2.3809714 -0.26299298 2.0878303 3.81812 0.053337533 3.7333398 -0.5727664 0.5047587 4.476596 -3.3747578 -2.5485926 8.103452 -2.084275 -0.5519326 -0.57003963 1.3401139 1.7101846 -1.017688 -1.1558571 2.4731078 -4.0535526 -2.218766 2.0824935 -2.5838068 -2.0540895 5.3453674 3.6084237 2.5247402 -3.7277236 -0.7801636 1.4481237 4.649008 1.7484637 -3.6507182 2.7142181 -4.310773 8.29449 -2.4678478 1.1383698 1.0933269 -1.2516475 3.1007524 -2.0392838 2.2326505 -0.4712426 -0.09890702 -3.2275536 -1.5406626 1.50132 -6.627579 -4.914334 -0.14300606 3.1465194 2.3172295 -4.5294137 -5.6011634 -1.6497126 4.302166 -3.0627198 1.6567707 0.65218323 1.1083821 2.9163945 -4.1870933 0.7415819 -1.0941418 3.9208393 4.350966 1.0396644 1.6670631 -0.6807548 -1.4620486 4.3758717 -6.789833 5.535098 0.44107038 -1.4461004 4.6113787 2.369061 1.7904652 -8.068703 2.599372 5.4054294 2.141456 1.7275044 2.2893212 5.75401 5.2816844 -3.5396888 -0.44720128 -0.5436592 3.3203435 0.2237919 -5.510865 -2.0501008 2.553036 -4.313194 1.3552877 -4.1807437 -0.72309566 -4.3895817 2.2110689 4.221596 -2.6711376 2.4064262 4.411245 3.4553916 -2.5440564 -3.7925775 1.0673752 -3.6974409 -3.16642 -6.296411 -0.41417015 2.2719398 2.333985 -3.1069024 -1.4424447 -0.37859255 1.6963402 0.014635257 1.5115267 -1.4108646 -1.6849257 -0.36010224 5.227511 0.1828534 2.065754 0.22018397 3.3850033 -2.6235015 -0.8300771 3.5334811 -1.4570975 -4.7165165 0.9088748 0.4683295 1.3521283 4.166166 3.6009343 2.141672 -3.465836 0.289757 0.19221282 2.7853053 -1.2956651 1.7663331 3.2024815 1.4280505 -0.6148448 3.0601969 4.5759163 0.6718087 1.7551582 3.0676563 -1.507995 1.4806484 4.211424 1.0367216 0.35257298 -3.3375695 -2.6133144 1.1336277 1.4642707 0.0076312795 -2.5167024 0.5145482 0.28350893 3.219833 -0.6863315 -2.8200204 -0.30915284 -1.217767 -4.2639456 -1.2225659 0.96366847 0.14339659 2.6371624 -0.86659694 -0.2822949 4.0548434 -4.250821 3.0657973 3.5482893 0.89924145 0.028238282 0.2624333 -5.3899746 -2.133288 -0.23220152 -2.2080355 -0.16843447 -4.5513 -1.4377712 -0.022171557 3.3960595 -1.6799369 -3.4041574 0.4395741 2.31885 0.5543455 0.24502078 0.89116496 4.241611 3.6653776 -3.6587014 1.8309236 -0.9868742 -4.79831 1.0443854 -4.833041 -1.9828663 -5.1936517 -1.9519851 1.0311381 -1.0401816 2.1552534 -0.17344305 -2.1145885 0.17146204 -1.5694637 4.8711047 2.146196 -5.2397103 -1.1786906 0.92705303 -1.5496615 -3.4736614 -7.797854 -1.451788 -1.8766881 0.4834301 -0.77358943 -5.9944816 -5.8813367 -0.31889263 3.8888426 2.3125076 1.3702246 -0.38695243 6.810126 2.5809937 -3.172222 -7.8508983 1.5700732 -1.1253061 -0.24726135 4.4906616	Alpha-selinene is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic (2R,4aR,8aR)-configuration.. It has a role as a plant metabolite. It is a selinene and a member of octahydronaphthalenes.
166768	-1.7104592 2.0266364 -0.88941014 -0.9353525 0.36614376 -3.6328413 -3.7553914 0.21573654 -2.248244 0.81517917 2.7893806 -2.7744913 1.5435202 2.6543648 1.1397017 -0.694232 0.9228328 0.66907704 -6.501739 2.5820448 -1.1975358 -1.0635852 0.0074700043 -4.1707635 -0.08474003 -0.36571458 -0.6728418 3.5665588 -1.0272229 -2.8134184 -0.10883562 -1.4396137 0.9356102 2.0172958 1.3973533 0.9835079 1.077756 1.0294592 0.6170391 -1.3738204 -1.5327132 0.7254469 0.67442745 -2.0101647 -1.8710139 -1.7370865 3.5998416 -0.9144561 -0.89147896 1.803476 4.327034 1.6354256 0.60824764 1.0687928 -2.3041623 -0.19527045 -1.2266617 -1.7950182 -0.8753315 -0.79219705 -2.6334863 -0.95537543 0.3587878 1.8022906 -0.0847488 1.4255214 0.40143862 -1.1500871 -1.5138353 2.4000182 0.6369214 2.883093 -0.67665446 0.8116489 -3.5044513 -0.1264248 -2.7119644 2.8915062 2.734583 4.0666614 0.61312 -1.7597069 0.033928677 1.7256179 -1.2822189 -2.4266927 1.8040965 -0.9165707 4.707076 0.0344875 -0.9565357 -5.79741 -1.2588806 0.842188 1.2956669 0.47488108 0.6500978 -0.6290229 -4.108571 0.6898987 1.4006252 -0.8640945 -2.4800413 -1.8324606 1.6824571 1.2329738 -0.24970576 -0.42041922 -0.25337684 0.74033284 -1.583408 -2.8217099 -1.6863059 -1.6640226 2.98615 -1.5786344 1.3267977 0.9013596 0.5325062 2.4108927 0.3277741 -1.1397519 -2.57677 -1.049783 3.4679122 -2.44981 2.1308594 3.9200664 -0.44864222 0.46195865 1.9368066 -0.30129582 -3.771375 0.18908736 3.0044405 0.60323286 -2.0753891 -2.7789624 1.338263 0.7637653 -0.91692567 0.7249843 2.0414863 1.7790096 5.888841 -3.790801 -1.8862858 1.4420012 -3.5839028 0.63702595 3.7209837 -2.837769 -4.535222 1.9311107 -0.14692056 1.4608057 0.9838263 1.1215446 -1.0477629 -2.7019067 0.06463814 -0.6342423 0.0897719 -0.65907234 2.0790894 -1.7402834 6.7304454 1.9304355 -0.4654517 -2.4323435 -1.6832314 0.6424483 3.7211707 -1.6887089 1.7696487 -2.0491612 3.6018705 -1.2649319 -3.950774 -0.711445 2.7389154 -0.4297185 -2.362844 -0.81635845 1.7405175 0.91942763 -3.6731157 0.4356709 0.31678352 0.99249154 4.534339 -0.27110678 -1.1597797 -1.6430552 -2.3919585 -0.55164754 2.608468 0.65181094 0.99902725 -0.8611365 1.3983229 -3.5167847 2.0499666 0.74788994 1.6341238 -1.1419569 -0.72906816 -1.1416863 3.2200127 0.38241175 0.2576714 3.428981 0.30832744 0.58686256 2.428067 2.109629 -2.4334128 3.5543103 1.1666752 -1.057662 1.9621563 -3.6396823 -2.1744668 -1.8045293 -4.2272587 1.3348681 1.6375896 -0.7638224 -0.5068121 1.0325836 1.5166335 5.995861 0.15606003 -0.19026549 -1.5404687 -0.14418682 -1.8158131 1.055957 -0.72967654 -1.5587422 1.2380186 -2.952793 -0.58282906 -0.25477692 0.624812 -0.85700274 0.7098766 -1.1549339 -3.3123004 1.8831898 0.59302974 3.4550793 2.8751826 1.1762048 -1.6618853 0.19854061 1.9973339 -3.31789 0.4577494 -2.1552618 -1.2929724 -0.81147516 -2.6069658 0.1973378 -2.0892966 -1.4072106 1.1090689 1.0441236 1.9267092 0.27065602 1.5056703 -1.2356658 -0.92630595 5.5200553 6.50715 -1.3577831 1.7096431 3.6109962 0.4192442 -0.49870512 -3.9523616 -4.840401 -4.0751023 3.330632 2.9099982 -0.78583795 0.80693895 -0.6011049 2.6395364 0.8474625 1.7958715 1.3678234 4.10682 -2.1175776 0.55573994 -3.5601714 0.4321742 0.48971123 2.1711183 1.9814938	4-hydroxymandelonitrile is a cyanohydrin that is obtained by the formal addition of hydrogen cyanide to the aldehyde group of 4-hydroxybenzaldehyde. It derives from a mandelonitrile.
26124	2.6808436 8.889096 0.11161091 -2.8210917 3.8109174 -3.7845707 -6.742268 2.832126 -2.1200998 4.104464 9.57414 -6.8196673 3.5352392 7.685883 2.8581665 -3.1397977 1.7239261 0.76725507 -10.255981 6.358061 -4.5090666 0.087759525 -1.8380148 -4.9786177 -5.1717987 -1.3894722 -1.9740759 5.9276175 -3.002566 -4.8611126 0.06683936 0.8136724 -0.6727286 4.383192 3.7238505 2.3487444 2.109618 4.6765413 2.227728 -2.6506467 -1.6620466 3.7848387 -1.9885495 -3.1452718 -3.9600644 -2.3059218 6.5745826 -3.4337957 -0.54146004 1.4158995 7.6216846 -1.251644 1.752621 3.5707026 1.2928497 -3.8835943 -1.5650649 -4.4924903 -6.0503526 -1.1260557 -1.1475191 -2.7653806 1.4823403 6.591915 0.57191867 0.6108598 -2.2731645 -1.3233242 1.1846042 2.6517465 -2.5739813 0.110274404 -4.327184 1.9318087 -1.4065127 3.5388858 -5.462226 4.917223 3.1488087 4.248014 1.1466107 -1.365143 1.866163 1.4171546 -4.697794 0.63293165 3.4134617 0.08768814 7.5445676 -3.658535 -2.717057 -2.9399161 1.5217352 0.86970127 0.2865647 1.4618727 3.5821035 -1.2280061 0.9474706 1.2474226 -1.4970028 0.22823693 -2.996684 -0.2690754 -0.81811255 0.5184534 3.9606729 -5.2778606 -0.64669394 7.061882 -3.8931563 -3.3470538 -6.0289364 -2.231326 4.649856 -0.7609284 1.3008738 2.1886616 2.9506106 2.569583 5.0039134 -1.5123765 -8.074269 -2.113235 8.83019 -7.180937 9.350218 4.096047 2.6305928 4.887515 5.28519 -0.50811315 -7.7634478 5.3465023 6.568922 2.2525287 0.8133855 -1.8316225 3.8479538 5.8894334 -1.6720674 0.2406961 -1.8917444 2.678975 8.259545 -4.7903047 -0.99599475 5.0642676 -6.5944333 3.188737 6.170936 -0.42573786 -10.192831 0.63285446 -1.6744152 0.9721821 1.749955 4.797186 5.110919 -6.568999 -2.9647753 -1.5566045 -8.494239 -1.0161121 4.88383 -4.032606 9.7251625 4.481097 -4.4052672 -0.040069588 2.4742618 -0.22306085 5.4121337 -0.16430898 1.9463569 -3.3011193 6.8373713 0.15085311 -1.5324072 -0.022850275 3.5125968 1.5290171 -0.81344545 -1.4270961 5.6973367 0.05045353 -3.9053628 1.6847556 -1.7195115 -1.3641582 6.8525014 0.4292592 -2.1394613 -3.550249 -1.815954 -1.7471514 0.007861555 -1.9639806 -1.0794218 -0.58493364 0.9595809 -5.4696436 2.0146437 3.6073112 1.4925039 2.6775188 0.064976126 -1.07204 6.2153983 5.5011377 -2.7255213 3.9589086 3.5314517 4.5074043 1.8145804 5.3784513 -2.215001 5.373348 1.9886028 -1.8278937 0.22385013 -9.12743 -4.7789135 -1.8110607 -8.750794 0.37393314 3.960623 -4.1060224 2.7715 -3.6787682 2.1314437 7.837284 0.4508829 -4.761562 -1.4601393 2.8293624 1.4722402 -0.3973706 1.3414941 0.18464516 2.4844198 -4.078174 1.1681387 -2.0281065 0.29779768 -1.4629642 3.9456987 -1.419686 -1.9314259 2.5329275 0.140201 2.7312224 6.3310847 -4.1930256 -2.4173338 1.6932923 0.71086067 -5.823378 -0.8020899 -4.114597 -0.7028602 -0.3827381 -7.2577267 1.1479492 -0.5716282 -0.519401 -2.7521043 0.5648977 1.5856415 2.987133 2.708897 -0.9366771 4.589231 2.2687335 10.434263 -3.0924792 4.2291546 -1.1705891 3.1174636 -1.0035181 -0.32395825 -8.020974 -6.3713098 5.1039104 3.717381 -0.8910054 5.634283 -4.1847577 0.561184 -3.0742779 1.7529831 2.0396366 4.1653495 -3.7187111 3.6438835 -2.858968 -2.41602 3.3179867 -1.5239505 2.8757598	Quinalphos is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a quinoxalin-2-ol.
122391234	6.9406796 10.605043 4.7422504 -10.490507 8.192629 -11.7332 -4.587798 11.582759 -6.2809615 6.5823603 12.543343 -16.197216 1.4060448 -1.2508461 -2.31114 -10.466463 -3.3280509 9.414696 -23.400827 0.6051285 -10.462447 -10.835259 -2.7644227 -20.989923 -9.366593 15.170522 -0.90490085 18.759369 -11.290245 -14.343846 1.19884 -9.996361 -3.2344525 10.967008 15.579764 10.027639 -9.910737 29.355331 -2.7756743 11.443233 -8.200754 -12.357493 -2.5994108 -6.8473268 -21.397552 0.79547566 -1.0417894 4.850794 -0.46282828 10.562365 16.18254 3.734414 13.057441 8.022951 13.723574 -13.9551325 2.758444 -3.286572 -3.2290864 -7.3991866 -1.1941441 -20.750395 4.1863885 22.767603 9.227633 1.6886399 1.1678821 -2.9494386 10.175009 -5.7231145 -1.4022533 0.12623832 -11.897538 12.497399 -1.8081537 1.601398 -9.210252 12.350969 2.269317 6.1026015 -11.947342 -4.245117 -1.3558999 11.309666 3.417779 -0.36852145 11.476215 8.409764 23.851377 -11.286743 2.0575585 11.921662 12.250273 -3.2953992 -2.391011 -0.4124885 9.633127 -1.2512081 12.186641 12.771091 11.631642 8.548891 -9.725387 -0.72553504 -19.151634 8.263462 4.4394617 -3.533426 8.201024 21.70106 -10.990439 8.170261 -17.165125 -3.0829177 8.319266 4.2343426 -3.3775752 5.583545 12.212576 16.452826 23.917957 5.139482 -17.051353 -1.2443339 8.39512 -36.093018 20.65326 23.950302 3.1243608 16.616905 21.349041 -13.044644 -10.926414 11.748878 17.30917 -0.5543081 11.027508 7.047955 27.883047 3.4891427 -13.3203535 2.0693543 -0.52257645 9.567336 25.791908 -28.04768 -6.914272 25.081419 -17.486622 3.5438333 9.113681 1.9780066 -18.109251 3.499099 -10.834302 10.209288 12.948253 23.421566 31.938322 -3.4973164 -21.147884 6.3201613 -14.774754 -15.146474 16.60492 -1.2511886 15.242333 19.904213 -11.680056 15.00589 13.177564 20.538113 -0.47294363 2.6427023 -5.8387184 -2.043907 31.114328 11.58556 -19.578484 -24.048832 1.7883145 4.6596656 -11.186955 -2.614661 13.730124 8.041548 -5.500854 2.3845265 8.91656 14.929169 7.9559526 27.419098 -4.105478 -1.0142622 -1.4986706 1.5614374 1.4918323 13.390717 7.445154 4.018794 -16.25648 -3.9738567 6.8588943 9.014428 6.8450494 -10.730862 1.0763874 0.28068584 1.2842987 5.4493456 -9.061693 -4.0518823 6.5625176 -16.80462 -3.3713808 1.8513577 -11.450885 -0.71562576 20.311714 -6.241072 -6.4475226 10.027108 -11.211332 9.077243 -33.246647 -0.5953048 -12.143632 0.087349914 -8.709828 12.310559 3.9448833 6.9593143 -9.872652 -11.907024 3.6078544 2.4067194 25.532726 -0.80292284 -11.445411 -0.3517599 -1.0494721 -3.8500297 6.3320045 -6.5722437 8.552556 4.9239144 5.0721073 -3.905449 -4.949673 12.353622 9.569942 2.322812 -1.5259962 2.1969361 3.4556684 -1.4326314 10.456466 -16.810535 -13.560644 -9.888289 4.83703 -12.121472 0.029490113 -10.006839 15.885518 -1.5724148 0.9050009 -11.853216 14.895613 -6.845709 -10.539013 -4.459821 7.862228 3.0370336 8.201927 23.060001 -6.6585984 -13.263197 13.245651 -6.862524 -5.3992395 -5.546545 -8.017968 -3.7108655 16.784142 4.7742796 4.7211003 -5.823803 12.859728 7.3175864 18.473692 5.9879107 14.82926 -2.9330556 11.41035 -16.650608 4.802369 2.8154166 8.612899 13.275543	1-hexadecanoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and 9,10-epoxyoctadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a 9,10-epoxyoctadecanoic acid.
53477651	-2.3320076 11.819289 7.6000285 -1.7054596 1.7617785 -27.137136 1.3938476 -0.72957104 14.357895 6.7066526 -0.15365219 -8.275013 -11.653971 10.552642 7.1013875 -5.065216 8.118297 -10.313295 -32.545883 16.386915 -7.9186406 -18.017406 -14.439441 -10.4810705 -13.291634 4.9520464 3.010363 11.352642 0.26473033 -8.741503 1.2815472 -3.3255563 3.67948 14.015433 24.002384 0.7164395 -8.558597 16.874609 2.8307576 2.0789664 -14.6356945 2.664749 -1.5764782 1.6590459 -5.86178 -1.2192459 -0.9037239 8.826452 -1.1803678 28.00896 10.723936 -4.1561 13.840862 2.2748752 20.09775 -0.59352505 -3.933064 9.983374 -4.668241 -3.8637147 2.321903 -12.602251 0.1592826 11.060495 -6.978055 -1.4559312 4.2341657 5.3146286 -1.3354397 -8.915364 0.60767305 7.4361343 -11.392099 6.82102 -0.2174368 -8.453706 -21.908026 16.706516 -3.3887563 3.2724116 -11.716275 -9.672935 -6.5988936 4.194024 7.6333723 -2.4985707 10.132452 4.249979 11.441637 -6.0553093 -1.4769696 1.0551847 1.283431 4.1733317 -1.2485782 -8.437396 10.642504 3.278533 1.7183342 -3.486346 11.657402 0.6435162 -16.670626 -0.9329133 9.033286 6.553049 1.0125452 1.0700798 2.8215554 8.200687 -9.305358 7.4945555 2.6321325 -2.9073713 17.07249 -11.734103 -5.84347 5.3231177 13.557281 11.444613 14.103108 5.3394365 -16.324575 -4.2011666 7.879899 -28.381874 22.258545 9.74298 -15.629449 11.55131 2.4505253 2.8961205 -14.3044815 22.137007 27.665743 7.1455274 6.892 -1.9710987 21.159721 18.78871 -12.291559 1.5525671 4.431695 6.316923 31.493828 -11.438834 -11.381273 22.668272 -18.135204 5.007744 13.262953 5.9142184 -12.774386 4.7974067 -2.7933574 9.792217 22.913696 15.186656 28.042831 -7.8319902 -26.623043 1.9140903 -10.371922 -3.3939495 9.278898 -3.7146778 37.792053 12.140388 -14.9369 2.1658325 10.64399 14.98073 9.863724 -3.6464365 -3.1873577 0.24701968 18.991705 15.901128 -5.7381253 -4.347645 -12.147464 2.4034586 -13.097892 -0.37401128 3.4440744 -3.5953593 2.6960595 -10.8799515 4.829518 -0.010279182 9.149824 9.042507 2.5448701 7.5118747 -0.9313157 9.556092 2.7617726 2.7038522 3.9976482 2.5106878 -1.0368247 -2.1802897 8.084102 18.971823 6.3981194 -2.2174137 -3.8961542 1.6282358 -0.38160467 11.448594 0.626248 -3.3868423 -9.427428 -8.514924 -5.193079 10.4150915 -5.3276987 0.96680987 8.654796 -8.033919 -3.1198566 -0.5583476 -1.2427578 13.371907 -10.063135 -11.858164 -12.194996 3.7796888 5.135085 5.132738 2.7328784 4.8015356 2.0552182 -0.023984447 -3.2751153 2.5483837 18.115124 -0.58549154 -17.906914 -7.2546067 -3.074503 -1.9782488 -0.095337115 -3.5873096 10.843853 2.2625885 2.969773 -10.55537 -4.4329557 -2.170192 6.134643 3.2799313 -8.297312 5.2555165 10.198064 10.62468 2.1373105 -21.78746 -10.130161 2.9557574 -8.378513 -10.633323 2.25539 -2.367492 5.3615603 -5.7496243 10.558707 5.2697945 13.266548 -3.3708851 -0.97539634 0.66065145 4.4213414 3.2566118 21.91157 20.449415 -1.9824717 -10.983715 9.4441 5.755214 0.14199099 -5.010086 -0.18767199 -0.4426045 14.983654 -9.52636 -6.081217 -6.2708135 17.344456 4.546671 7.859146 -4.593629 23.601719 -1.9368938 8.293012 -19.04298 -1.745626 -5.262806 11.175183 6.6523786	Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-O(CH2)2S(CH2)2CO2Me is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre. It is a glycoside, a carbohydrate acid ester, an aliphatic sulfide, a trisaccharide derivative and a methyl ester.
86583405	6.3377786 9.9728565 4.766147 -11.69659 3.262082 -10.316675 -5.1885037 11.346664 -7.0856094 5.9235635 11.701351 -12.84982 1.6556654 -5.999673 -3.6623545 -8.274619 -2.2317185 9.821472 -15.63947 -0.8537415 -10.814148 -6.2983084 -0.37155205 -20.088036 -5.849343 11.399147 -0.19311863 13.297288 -10.975097 -9.850249 0.72641593 -8.755735 -2.5509677 9.369733 11.886074 9.254277 -7.567114 23.47167 -3.1747687 11.482667 -6.698519 -13.061416 -1.8817266 -6.8545656 -17.203913 0.15909627 -2.7283227 5.3758664 -2.3767889 9.237547 15.113783 5.365781 10.1050625 9.592614 10.147772 -12.385032 2.9964235 -4.0713086 -2.3045568 -5.210707 -2.5444527 -18.087898 2.1749158 20.595062 10.230657 2.084582 0.14080375 -3.0297391 8.644473 -2.4260256 -0.98578906 -1.276895 -9.8177185 10.1489935 -4.2800555 0.47410578 -4.8284492 9.759321 2.4164062 3.3113294 -10.751582 -4.8755813 -0.6518328 9.42887 3.2862842 -0.17378107 8.583667 8.04138 20.447283 -9.902031 4.050566 10.481847 9.217822 -2.2985246 -0.7695403 -0.8779297 7.4566946 -1.8109002 11.189879 11.63169 10.688918 8.338598 -8.614975 -1.6676244 -17.518713 6.5122213 3.7958026 -0.4802643 6.2419496 16.644053 -8.276538 7.2972617 -13.041643 -1.6444544 4.4299917 1.394874 -3.230341 3.9855654 11.1032915 13.356573 20.660921 4.8157597 -15.056525 -1.7827214 7.269573 -24.977962 14.047741 19.186888 4.6624484 12.17383 18.991547 -10.4734535 -8.011 9.081512 13.536003 -2.5968428 9.602963 5.547738 22.855818 0.7061183 -10.4724655 1.1653461 -1.4745612 8.123173 19.90084 -25.6878 -6.76875 20.273607 -13.452781 3.3439271 7.1798544 1.8093536 -12.484381 2.3203883 -8.359473 7.2559633 11.749068 19.399801 25.478315 -1.7943196 -17.702278 4.097095 -11.496638 -12.914909 12.5243 -0.4349968 12.018779 15.1377325 -11.62441 12.500542 9.736096 15.919473 -2.1636307 1.1114068 -4.930803 -2.5910864 24.266645 9.286169 -16.943113 -21.610506 1.9219012 2.9048193 -8.648063 1.9928992 10.706397 6.94749 -2.6031277 2.045154 9.213518 14.285633 3.7174783 23.484436 -3.349532 -0.44214863 -3.0628514 0.41376877 3.4702585 11.49918 5.5498266 2.5011117 -15.241757 -2.8977246 7.245902 8.788933 3.855303 -10.438625 2.0967352 2.2586823 1.6155715 4.838575 -8.332692 -2.950423 8.033715 -14.593147 -1.1088643 -1.0964826 -11.022592 -2.2840765 18.181 -4.0796576 -6.8075705 8.783601 -10.29284 9.042745 -30.076876 2.079412 -7.7047048 0.971293 -11.696428 10.617943 0.9270537 5.7884235 -9.8094015 -9.277654 2.276716 1.514044 21.75235 -0.9218866 -7.1631703 1.7026564 0.1409474 -4.0419784 5.8701215 -5.761861 7.487204 4.607563 4.474946 -2.969822 -4.730388 11.736192 9.913075 -2.325726 -2.1625104 0.71241736 2.7549033 -3.6992586 9.252251 -14.057405 -10.321656 -6.812259 4.0429463 -9.172331 0.95438856 -8.249898 11.721634 -1.690917 -1.1491388 -10.696199 12.499571 -6.564968 -8.257862 -4.8761473 5.71246 2.8630736 4.30345 19.893589 -6.5880723 -11.650833 11.976461 -5.1112685 -5.986704 -4.1039023 -7.4106913 -4.3882265 14.825891 5.761987 4.31096 -4.7314196 9.621556 7.6868124 16.311079 4.9629064 11.002542 -1.6418407 7.6481504 -12.579917 7.057621 0.05138439 7.794322 10.553722	1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and myristoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate.
7577	-1.1406261 4.5797434 -2.6115882 -2.2187233 4.195021 -6.2618866 -6.8518095 3.2453578 -4.4129157 2.9533234 3.4135442 -6.319897 1.6894011 5.1185184 2.6213305 -2.1004765 1.2262301 0.7346258 -7.357136 1.7305808 -3.864294 -1.1442263 -0.79997474 -5.1515255 1.5860926 -0.28032064 -1.6993557 5.06567 -2.6533456 -3.2465334 -0.8550702 -0.755817 2.9413376 2.0451543 -0.20247334 3.6891925 1.2533218 1.4483602 1.1491698 -0.68259823 -1.8237145 1.9225811 2.9318511 -2.7824419 -3.8158855 -2.574091 5.9872804 -2.4502435 -1.1822698 2.5292535 4.0565615 0.66049886 2.279836 1.8241366 -3.0668726 -1.6662266 -2.7733247 -5.8558645 -3.6140769 -1.2427732 -1.0231004 0.16446102 -0.23739742 0.14371568 -1.2918321 2.1860135 -1.2159293 0.55035156 -1.9004098 3.3010652 0.3876896 1.0775709 -1.5360872 0.86045074 -1.343623 -0.493511 -2.3703592 4.6542196 5.0761685 5.4918866 2.3687384 -3.5748324 1.2324854 -0.2818614 -1.6456082 -0.4586357 1.6490834 -0.7152505 4.9506164 -2.3054318 -1.0759714 -5.2670555 -0.5787658 -0.10210807 0.9949172 0.07061711 0.42731288 -1.26065 -6.311405 -0.39547396 -2.3192031 -1.6749127 -3.8502214 -1.5739756 4.0620885 1.260425 2.634464 -3.4100466 2.7087598 0.89327514 -4.3659563 -3.3130934 -4.1133037 -2.4777768 6.5875926 -2.2046652 5.6230955 0.26184297 0.7816359 4.3036847 0.8790385 -1.9067366 -5.9450045 -0.72405684 5.9057336 -3.803834 3.564679 5.404413 0.87295705 1.2262465 4.973175 1.5507723 -3.9993331 1.8122735 3.8652098 1.3364108 -2.6040213 -3.0423057 1.2739785 2.2653313 -0.10394661 -0.43733105 1.504386 2.5906482 8.127627 -3.8298132 -0.8699295 2.6799593 -6.4775777 2.0217335 8.899634 -4.517743 -7.7797194 -0.21956956 -3.411658 0.989794 3.2172933 0.5884885 0.75953186 -5.699234 0.3512595 -1.9665122 -2.9615943 -2.599447 5.7599387 -2.384103 8.965445 2.8874383 -1.0528795 -3.1276104 -0.38060167 -1.864972 5.9651055 -0.80324095 3.8019738 -2.6087391 4.005071 -2.2041206 -3.9128702 -0.33109745 6.1915517 -1.4465175 -3.292664 -3.8061562 4.671409 1.4252883 -4.4303136 0.4535513 0.21145037 -0.03865458 7.5128045 -2.5555744 -0.87664473 -1.3347532 -5.0984306 -0.4520893 1.1236072 0.14901468 -0.27141222 -2.1575975 -0.8102977 -9.090385 0.9108096 0.8951635 1.7035536 1.3025014 0.9186487 -2.5020254 6.7329645 2.1486442 -2.3112555 7.218242 2.434463 2.40071 3.1879961 2.2533534 -2.0723352 4.0623145 -0.95402324 -3.8166924 1.9379591 -10.616998 -6.4595547 -1.3696101 -6.24189 0.5491217 5.2370553 -3.6050947 0.44847122 -3.1221995 1.3669276 8.211079 0.6750887 -1.2462106 -2.5003703 1.5689676 -0.38551176 -0.37007177 3.099732 -0.2762927 0.9890418 -3.9545913 -1.1955581 1.4132396 -1.6743407 -3.4283745 2.897376 -0.63322693 -2.2967274 3.0265129 1.5877573 4.7877245 2.6154387 0.04409569 -2.9761167 1.023173 2.5281641 -4.305582 0.001245819 -6.3590345 -0.11767153 -1.7546986 -4.5860324 3.7511268 -3.984984 -1.7487278 -1.1344086 2.0530312 0.25264683 5.072254 0.6993036 0.78394705 0.3530026 4.278626 8.316125 -4.166614 3.7654624 4.1822085 1.0058877 0.8878564 -4.031112 -7.649088 -2.4339597 6.0080748 2.5386603 -3.3085043 4.4685574 0.12994853 2.8054793 -1.8465337 2.1093066 0.49973756 4.615153 -1.7525276 1.3496985 -3.1873717 2.1496289 0.82050914 -1.0698292 2.2530549	4,4'-diaminodiphenylmethane is an aromatic amine that is diphenylmethane substituted at the 4-position of each benzene ring by an amino group. It has a role as a carcinogenic agent and an allergen. It derives from a hydride of a diphenylmethane.
21635003	4.9418526 5.76052 -4.804267 -6.3189754 -5.8380547 -0.92750955 -4.345438 5.5786195 -0.6536697 12.290602 3.090898 -8.9476 0.55915153 10.429609 2.1189318 -2.6759546 14.73824 -4.2721624 -9.515944 2.4308326 -4.2131896 -13.707857 -11.336712 -6.593691 -8.073208 4.302998 3.2483253 18.555086 -1.7603981 -7.5983324 -1.6182239 -0.14814268 -1.7898624 6.927806 9.553332 0.3723182 -3.303625 9.695917 -4.0113697 2.3437662 -3.945757 1.2658933 12.420553 -4.1056848 -5.9648347 -3.8417747 -0.047488183 -1.7594237 -1.5392041 7.3076715 6.874468 -5.523965 7.553048 4.792207 6.817464 7.3229647 0.38990262 5.807343 1.020412 -0.5792843 8.132756 -7.78259 -2.4661522 13.880928 -2.9816186 -0.67027724 3.5915165 3.2490094 6.543403 -2.6310964 0.85658336 5.786857 -11.012273 -1.3284123 2.9449353 -5.3631425 -5.903208 6.7790847 6.172739 5.0229707 -7.328266 -3.5855742 -0.12960546 9.273892 3.8380764 -4.05215 4.6330338 -1.8410218 12.848237 -5.595684 -0.22804937 6.0237617 1.8813877 4.3285685 -2.7509334 1.9983369 3.30568 -1.0514796 -3.6784346 -1.8663268 5.7303905 -10.790815 -11.969785 -2.568081 0.3065403 4.545598 -7.6820908 -8.223194 0.41952178 11.480861 -6.41045 3.1595912 -4.6380596 0.23135045 2.033572 -6.126481 2.0443459 -2.4790652 5.9226027 11.8280115 3.6285493 2.6479568 -1.7648191 -3.2262173 4.2786636 -13.610497 8.963834 2.8123312 -3.8954835 9.986033 6.22305 -2.2220628 -13.100897 3.7751093 12.235966 3.146397 2.7662058 6.86071 19.65519 8.786149 -8.94558 -2.2785056 -2.056503 9.159954 5.0037894 -17.978823 -5.095065 5.992094 -12.842071 3.5207748 -6.052623 -1.9397299 -13.881525 4.1390553 5.9734454 -1.7465667 8.47302 13.521015 12.283236 -6.619426 -10.75845 4.9415174 -4.526107 -10.697233 -8.55704 -1.3571184 7.418826 5.996244 -7.346324 1.1670685 -1.022334 4.996064 0.9072648 2.635006 -3.1397743 -6.2357426 5.5879 10.658834 -2.1893442 -1.7264756 3.6010637 3.9895432 -6.3723707 -1.7091479 10.883833 0.12340641 -13.264923 3.1208615 4.6349015 5.476766 11.597687 11.1374445 2.8357208 -4.5128126 -0.42877588 0.3866542 8.976723 2.109331 5.3404555 3.157511 -4.1108227 -3.872991 7.697365 11.03551 -4.5363193 -3.7342498 5.092352 -0.77082634 4.4148326 7.2612267 0.14811192 5.434578 -2.8084998 -12.021695 5.720627 -0.8107586 -4.44941 -6.4068475 7.3536086 1.1757557 4.1327386 4.70148 -7.929528 7.381368 -11.1696615 -2.2798336 -3.4697866 5.2200766 -2.8441195 5.2234335 -0.39811495 0.3914022 2.0480726 -12.440071 3.9470644 5.7874312 9.60516 -2.4099803 -1.9522592 -10.468692 -0.3142273 3.840548 -3.6542172 -0.5750288 -4.990271 -4.4878674 -0.012089074 3.1239405 -2.7368217 -3.0453384 5.422019 4.603896 -6.1765566 3.0146196 1.9012223 6.9131746 11.354675 -7.0850563 -0.0044158995 -3.0929868 -5.56468 -5.3426504 -5.449715 -3.9507763 -6.8164377 1.242003 3.592414 -3.1970396 3.7394254 -6.421749 -8.39787 2.4619632 1.489604 9.116461 3.5050178 -4.647266 -3.8004088 2.524617 -1.813684 -6.5673785 -15.270875 -0.88491964 -1.9840868 -2.2804484 1.209733 -9.047919 -9.428821 -2.1168728 11.589955 2.9827178 7.79756 -1.7494298 14.604031 5.0999937 -5.048544 -16.110882 6.512551 -0.5344839 4.375999 9.944348	Lansic acid is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite. It is a triterpenoid and a dicarboxylic acid.
5462210	3.119283 10.189016 -5.0695453 -18.801886 -7.933435 -9.109774 -5.711056 12.949642 -6.7679553 18.609346 16.710619 -12.112512 14.286801 8.652758 8.5988035 -16.068188 11.239023 2.7778635 -30.28103 -10.838223 -0.2509889 -13.578674 -12.211456 -20.879768 -11.41461 -1.9756916 6.0007515 37.336304 -12.260675 -14.758981 -4.4839916 0.58971757 6.707325 5.776891 23.865973 11.162468 0.21115527 12.9657545 0.22126938 -1.2001112 11.007681 -6.563867 -1.7849047 -18.291756 -21.567688 8.664921 1.4751924 3.6904807 -3.120503 9.986937 18.87942 -8.901363 19.928444 21.082064 15.0026 -8.352408 -7.919412 -6.8784575 -5.0518456 -17.32952 12.096683 -15.609395 4.566773 27.87613 -9.773152 9.123123 6.104915 -8.67979 20.531193 0.02867958 11.562725 11.0558 -28.767532 7.343994 -6.3322415 2.8497343 -16.992096 7.5221305 9.473528 -10.703122 -13.870652 -0.46318057 -7.0246058 9.214443 2.6644492 0.23118117 6.202097 -4.7371945 17.196352 -6.679054 -3.641124 7.8071513 22.885788 2.5288565 -2.0169265 -0.80972356 16.423029 -1.0161495 11.406453 -3.3243906 10.285809 0.8817706 -18.51906 -10.565446 -12.105218 9.539972 -1.2815824 -4.185772 15.016462 13.44115 -10.759771 4.9995103 -25.454247 -3.4391615 -5.0266786 -9.024857 -11.18355 6.927696 13.786661 27.186405 22.407503 4.205857 14.071553 10.369411 4.59953 -35.897972 22.49562 22.533148 -4.505936 22.252546 14.659079 -3.9780965 -22.821796 15.290768 24.237055 -6.099416 1.3528291 8.174492 43.525173 21.777237 -15.602472 0.73630935 -3.7420917 17.271767 16.31148 -54.003883 -6.605982 11.826745 -34.14817 6.1081457 -9.847449 -0.5238221 -37.54041 14.709702 8.413522 -2.4515605 16.592966 30.718504 38.66421 -15.424219 -33.430454 9.370973 -10.231452 -20.391232 7.543529 -3.5949721 7.4729214 23.069519 -17.797615 5.1996527 11.539979 25.314037 -1.1246032 7.8324113 -14.716766 -8.721511 30.426723 20.28705 -11.177176 -12.963785 -0.78811574 0.5202235 -17.907795 -2.2581093 21.645737 7.7852097 -8.941532 0.18179518 1.0393057 4.265236 2.29577 31.620802 11.53454 -10.249794 2.301629 5.803357 17.720343 1.0788808 2.6155527 10.279864 -5.5436273 0.2160354 14.081482 13.540413 -0.9120066 -4.6017866 5.541332 -8.457566 8.314168 4.4412823 -13.797438 8.864467 0.5493049 -21.096128 9.526128 -5.5307016 5.955871 -0.8153875 22.54077 -4.5822077 -3.1486125 20.52086 -16.46505 12.001591 -29.314095 11.9723215 -10.185748 6.979894 -1.4952415 6.0748262 3.0893533 7.056057 -11.252349 -13.44071 6.61367 2.6314726 11.309752 -14.305037 -11.533966 -19.538239 -3.4189162 9.771556 0.7824121 -9.707053 -2.4953187 7.9087 -1.8744032 -1.4246582 -7.1200066 19.380531 7.958975 -2.043895 1.9140775 3.3250382 4.5890365 -5.892908 11.81152 -16.884954 -8.145588 -5.7322693 -4.871359 -24.795609 -10.49468 -0.20836717 3.5379012 14.76665 10.8693905 6.687884 10.412239 -7.7378607 -11.488098 -4.3135514 11.869916 3.7972746 3.1629133 19.721077 -2.9678695 -1.7348065 9.990308 0.32556066 -21.666567 20.340527 -17.12164 -5.205019 15.224382 -5.8172846 -1.9845515 -5.360683 24.370901 16.744755 19.480145 5.8586216 12.591094 5.1550527 -0.7285646 -14.226001 3.1609988 12.043875 8.0598955 6.6336637	Decaprenyl diphosphate is a polyprenol diphosphate compound having ten prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
10839555	8.349864 6.39618 -0.20081192 -5.4892488 -9.937462 -9.420443 -6.3322973 -1.285392 -1.482873 11.914345 15.767401 -8.337688 3.0510094 13.291144 5.338658 -3.631204 18.895554 -1.9812311 -16.619787 6.988388 -3.064339 -13.885854 -5.7811723 -5.7809334 -13.071477 0.95054764 5.580949 23.063196 -3.9865456 -8.878564 0.53005695 1.7520205 -0.5394523 10.535261 16.794472 5.6246715 1.9109287 3.3428068 -2.297837 2.27108 -1.645723 4.4021554 10.199943 -6.8462296 -2.6872952 0.18996215 2.9131534 -2.7763615 -2.855348 3.9688587 10.208879 -3.0814848 5.2172475 3.6006947 2.5983834 10.689432 -2.4931946 6.595337 -0.32678998 -4.7833486 9.266892 -8.672021 -2.383134 15.967417 -5.62486 -2.1482024 5.8582706 5.97225 5.488142 -7.1344995 -0.18364143 4.997666 -14.015147 -0.48241198 2.0101464 -4.3341403 -9.1270485 12.79307 6.529372 7.4784217 -6.193851 -1.7572 -1.076483 12.45338 4.287217 -6.807082 -1.3039006 -6.4791327 13.543307 -4.1619053 3.288931 -2.476121 0.5916284 5.652679 -1.3896158 6.986806 1.1810032 4.3746405 -5.2527127 -1.7502435 5.177721 -10.65675 -6.9036736 -1.3810134 3.784867 7.205172 -9.504 -6.5653963 -0.14730543 10.942275 -9.426709 1.947813 -6.5906196 -7.0013494 6.072114 -6.343484 -3.491237 3.714514 6.9781065 12.181659 6.511703 2.1979022 2.58854 -2.4593275 10.138775 -17.018028 13.39321 8.169343 -6.3126974 11.340541 2.3244162 -0.3564618 -13.996543 4.605317 11.075063 1.5935258 2.1449714 3.9000683 16.570988 11.244267 -7.942366 -0.6688764 1.3792725 7.9913344 7.2540064 -18.657187 -10.491123 7.467438 -5.628714 -1.3467908 -7.064333 -3.312391 -12.830389 7.43573 7.201629 -3.003174 1.75336 7.731685 12.405893 -7.609044 -9.094725 7.3808746 -3.4843972 -6.8270407 -7.8563104 1.6747123 12.663019 10.218628 -8.97235 -4.599722 1.6464008 15.140328 0.06702896 3.7012198 -4.80633 -3.7338548 6.735597 11.366258 -4.749259 0.67793614 0.5790338 0.14878535 -13.146423 0.43861794 4.5924387 -0.3952417 -9.869045 1.6866559 0.9624683 2.4069424 8.511072 8.052294 7.985593 -8.497344 8.43593 6.379094 12.682599 -4.923406 4.742772 4.5241556 3.7228503 3.0074549 4.7859426 7.9198127 0.2933394 2.6007643 5.1970596 -3.8679779 7.3345556 1.7738475 1.557411 2.5069315 -1.9073559 -7.0820794 6.3459096 1.7888831 -0.29384214 -4.5739737 4.049614 3.808614 5.834716 -1.0400673 -7.1447587 1.5419343 -5.3243427 -4.1885448 -3.693101 5.0606055 0.9389413 8.216732 1.8004594 5.353497 2.8613427 -4.7414913 1.61858 -0.5714751 2.0690563 -4.0450916 -7.063398 -14.672407 -5.744522 1.7261343 -3.84649 -1.9126695 -3.884964 2.4051857 -3.32313 4.4379945 -6.337106 -1.4625275 3.5183628 5.5117126 -1.7165413 2.7302778 -0.28917566 3.8801806 7.126286 -3.8763874 0.6181263 -0.4615026 -6.8284316 -1.2335932 -8.168815 -1.7368405 -5.5516453 -0.13201432 8.383529 0.7389138 7.7673903 -3.9959562 -0.9317455 -4.3811226 -1.6065582 11.460972 4.5735474 2.5334227 -3.2375557 5.301994 -0.38056362 -5.020373 -17.327667 3.567455 -4.657743 1.9357044 2.044324 -3.6510727 -9.809997 -0.33074296 13.320282 8.203569 8.460698 -0.52155846 14.11511 0.26981872 -6.6867714 -14.753734 0.3281709 0.68445766 5.4616604 7.5279093	Globostellatic acid D is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an enone, an ether, an oxo monocarboxylic acid and a diol. It is a conjugate acid of a globostellatate D(1-).
9548652	-0.49966317 0.9652654 -0.32715112 0.8203301 -0.19489413 -0.044994116 1.2877125 0.26669285 -0.40531003 1.2676268 1.4983945 -1.2207778 0.9230912 0.25118637 0.9007402 -0.68585986 0.09136461 -0.77862364 -2.1896334 2.1987221 -1.4348645 0.10279421 -1.3255605 -1.0013746 -0.92099535 1.1166987 -0.35354906 0.19392127 -0.26414943 -0.98298407 -1.139447 0.27595824 0.543129 1.8351057 1.2001481 -0.25117117 -0.5695981 1.0418112 1.5882847 0.06992469 -0.45490313 -0.5640824 -0.81672025 0.7158437 -1.3031154 0.13732126 0.8199979 -0.37871486 -1.4306153 0.2937631 1.0328064 -0.14847596 0.62863225 0.54189146 1.2732427 0.57022864 -0.4166784 0.07440147 -0.40529224 -0.37134647 -0.08610281 -0.54705185 0.7362196 1.06027 -0.704535 0.6895051 -0.55071545 0.23074155 -0.4303775 0.02725141 0.07223095 0.832123 -1.7245623 0.045686804 -0.50649506 -0.14032304 -1.264857 -0.021236196 0.36952764 0.77442586 0.19724482 -0.32334667 -0.279737 1.6130705 -0.13505138 -0.51639974 0.44442028 0.24119945 0.73848176 -0.013156578 -0.17210938 -0.3368436 -0.37218362 0.29802948 -0.5017163 -0.5492386 1.3795745 -1.1855774 0.1346192 0.3122716 1.0220824 0.4102019 -0.57312226 0.503699 0.5726459 -0.1937119 0.8923452 0.5288836 0.1213008 1.6009089 -1.1783426 0.7657205 -0.20052132 -0.21506576 -1.0600502 0.43121204 -0.16936563 -0.5902845 0.11084358 0.85887975 0.35130852 -0.10554224 -1.4186935 -0.8632937 0.12585717 -0.56596005 1.271313 0.23960729 -0.19771928 1.2777643 0.9081062 -1.2728045 -0.6121203 0.6910571 0.7460154 -0.88206327 0.66888356 -0.8193883 1.2359405 0.22695927 -0.7481281 1.1149877 1.6517743 1.1276006 2.0588295 0.2757681 -1.119844 1.2938652 -0.800022 0.4642596 0.5951603 -0.23782533 -0.994115 0.20179987 -0.8119831 0.41573018 0.6946058 0.7048572 0.5899154 -0.6119773 -0.06147905 -0.03823459 -1.1751994 1.291538 0.9755734 -0.98407257 2.113693 1.2207663 -0.41129804 -0.029134981 -0.28067684 0.016116645 0.6324937 -0.15700284 0.8722775 -0.017490733 1.8131313 0.18629202 0.11326513 0.124487825 -0.24583939 0.17051588 -0.27514628 -0.607406 0.679845 0.46225813 -1.3647251 -0.28076208 0.9932336 -0.21391618 2.121698 1.6019939 0.0061518773 -0.6145387 -0.455096 1.0241729 0.78645575 0.35259792 1.1960425 -0.27735204 -0.11178812 -0.6899967 1.7215012 0.5764925 0.16937986 -0.89661384 -0.55786693 -0.3803246 0.36385393 1.046021 -0.39585072 1.7093103 0.87225 0.3371334 1.5952003 1.1157329 -1.0107276 1.9535815 0.71205425 0.17081022 0.39411384 -1.3212558 0.28809193 0.4801756 -1.9343303 -0.620793 0.05651662 -0.87653804 0.08652732 0.24908066 0.42428428 1.6716746 -0.2964399 0.12590605 -0.16765219 0.16692576 -0.34041142 0.31972867 -0.024323791 -0.121689945 0.8855359 -1.45558 0.025566734 -0.43304777 -0.9461534 -0.10170476 0.5611447 -0.96318966 -0.9313029 0.45460594 -0.10294409 0.60142547 1.4338217 1.8211858 0.23138613 0.7897215 0.4343157 -1.952338 -0.32527912 0.07903166 -0.473843 -0.23605464 -0.9964905 -0.25223893 0.108516544 -0.712524 1.5585961 0.17971393 1.6445805 0.29126313 -0.6125096 0.48815975 0.75931716 0.719253 0.9659029 -0.7174761 0.98969287 0.64808 1.0859855 -1.2490277 0.10977893 -1.5340974 -1.5406859 0.12196864 2.031024 -0.7525577 -0.16199912 0.5138513 0.3318285 0.5303105 1.0027654 -1.2609079 0.40140772 -0.7500545 0.69964325 -0.12877569 0.10932559 0.6167618 1.3310317 -0.67356205	Thiosulfurous acid is a sulfur oxoacid. It is a conjugate acid of a thiosulfite(1-). It is a tautomer of a sulfurothionous O,O-acid.
11504295	-2.5103436 4.8734317 -2.0399127 -3.2268195 -2.14429 -5.4342003 -6.5020485 2.1374528 -3.0190628 1.6020513 8.51038 -8.234083 2.5117223 11.1659 5.612706 0.14425917 6.109642 2.3621125 -12.675718 4.3624935 -5.4401197 -5.9978094 -0.015284449 -8.257656 -3.5471823 -1.0834208 -0.48337144 11.524527 -4.065285 -3.6422625 1.2885914 -3.209648 4.824568 7.3177814 1.738233 7.0680985 2.4457004 2.5379612 -1.7010376 -0.30193505 -2.7659717 1.0499736 0.59010977 -8.351599 0.84962267 -4.9562697 9.644548 -4.4647307 0.1365351 6.450286 8.529087 -0.0107628405 4.6577983 3.4959283 -0.41860563 2.747689 -2.2636476 -3.376718 -2.9225292 -2.344587 -1.2641454 -3.5148168 -0.9689486 5.23046 0.8574784 -2.3150337 2.9247174 1.5664344 -0.48975164 3.4771693 0.89663506 3.7103038 -2.384882 2.6711378 -1.2983553 -2.6020873 -6.918763 9.770095 9.070239 8.594493 0.36417478 -3.1881788 2.0870879 2.7942617 0.7334125 -4.2095532 2.4154067 -2.9329953 13.4977045 -3.8897173 -2.8601327 -6.531574 0.56696516 1.2154146 0.7429005 4.856683 1.7238941 2.5793643 -4.497139 1.199015 0.34630054 -6.2628064 -7.082586 -4.288341 5.1448474 1.2709663 -1.6085441 -4.3371806 2.5177705 5.131363 -5.243803 -7.139627 -6.380568 -1.9481883 6.6090946 -2.4417267 1.5290605 -0.99728256 1.8683755 5.9942207 2.064311 -0.87138677 -6.2154055 -2.0115592 7.6480927 -9.990767 7.6794868 7.625888 -1.5819353 5.698566 5.100661 -1.1671796 -9.131107 0.49010095 9.125005 3.6355183 -2.0538702 -1.1865292 5.5100927 6.033305 -5.828381 -2.3152382 -1.1124262 5.0941696 10.709098 -10.855962 -2.8170214 3.0625253 -8.056653 2.4126875 6.899864 -3.6717415 -15.927813 4.2184634 -2.1911678 1.5304954 5.931997 1.9737811 1.711726 -7.7350154 -1.7579279 0.7443389 -5.084871 -4.9148617 6.450512 -2.3331232 11.54452 6.5522285 -3.37821 -5.6812606 -0.5352657 3.219262 6.1801114 -3.3367908 2.1228998 -4.221945 5.9508553 3.942395 -6.637853 1.6375735 5.8858385 -2.1532252 -7.768215 -2.35668 5.1580224 -1.7826189 -6.2253203 4.8259377 0.37247327 2.2833238 6.277642 0.7294821 0.92056763 -2.625717 -3.2556255 0.25499618 4.505185 -3.4007387 0.25535205 -0.83556545 1.0136199 -8.106237 3.768214 3.4141188 -0.42078105 0.2692242 -1.9252368 -3.2544608 5.544753 3.0685136 1.5176736 7.302468 1.987542 -0.5477502 4.8504148 2.6051729 -3.2059145 4.867586 0.0599463 -0.93008333 6.4378633 -10.271126 -5.887396 -3.084804 -9.432993 -2.4454777 6.7942815 -2.647418 1.1056432 -3.654683 2.9873278 10.86967 2.9268398 -3.7376826 -0.354579 0.19273755 -1.5050116 1.9529963 1.9406431 -2.9593313 1.122255 -4.7503643 -2.4351418 -0.842111 1.7549006 -2.0328686 2.9988284 0.21580184 -4.8399487 2.8737028 3.9111316 9.095793 5.800274 1.45295 -6.7477884 -1.2331998 3.5890217 -5.561206 0.9715805 -5.0135555 -0.70730394 -3.800084 -6.589896 2.2601533 -7.643587 -0.48117653 0.5405253 1.0124725 3.5300145 3.1499403 2.870457 -4.0138917 -1.6734133 8.75078 12.386068 -4.9964447 2.378827 5.78017 0.57283676 -1.8087058 -12.107874 -7.707688 -9.298531 8.097077 9.246135 -4.472373 0.27528587 0.7722988 8.318814 0.5454288 3.233455 1.7932202 11.070506 -5.229232 1.8933438 -7.8607664 1.6321883 0.08780422 1.7597998 4.925159	Olodaterol is a member of the class of benzoxazine that is 6-hydroxy-1,4-benzoxazin-3-one in which the hydrogen at position 4 is replaced by a (1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl group. Used (as its hydrochloride salt) for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is a benzoxazine, a member of phenols, an aromatic ether, a secondary alcohol and a secondary amino compound. It is a conjugate base of an olodaterol(1+).
138911132	-4.2438803 7.6881046 2.255388 -3.0622475 1.1013356 -25.226662 -2.499295 2.7251248 12.0915785 3.3093405 7.7208943 -14.197395 -8.719811 19.975744 13.530172 -1.3306389 11.88986 -7.2447987 -33.55128 14.873479 -8.44525 -19.75796 -7.9019046 -9.909996 -4.6192355 1.2182539 0.95477533 12.865771 -1.6889871 -5.547556 1.048727 -1.6246856 7.9302926 10.966137 15.695316 3.493566 -4.168361 10.174215 3.9333553 -3.2247186 -10.609868 3.0725355 -4.2247915 -7.4855213 2.2377875 -0.47349107 7.9247737 1.4328525 3.4153771 26.779778 10.991383 -2.3109493 10.240864 5.372404 9.898508 4.3125887 -11.494394 3.5668206 -5.623336 -3.7344682 -1.1058487 -9.949174 -1.6984621 5.2402363 -4.9554996 -3.0043895 4.4812565 6.494746 -3.6520066 -0.4565528 5.814419 0.8322971 -7.214969 4.8480167 -2.8537407 -11.690748 -20.132647 22.365335 7.9948993 9.437451 -4.930265 -11.213781 -4.554099 1.6683874 5.8043213 -1.696326 6.484736 -0.42941344 17.02561 -8.132244 -1.8479091 -8.561055 -1.7547755 0.88552105 2.1591163 -3.5223897 8.771156 3.7500727 -5.5179167 -1.772402 8.423316 -9.876679 -19.780687 -2.01761 14.119228 5.5702205 -0.8932414 -1.5255154 4.7146015 -0.847779 -11.270895 4.692179 2.4691823 -1.6542598 20.160877 -12.948316 -4.341271 -0.011931092 12.126313 15.63203 14.033925 3.6471932 -16.617193 -6.5830975 12.985965 -22.30661 17.05134 11.562569 -17.715092 8.055376 1.3970978 4.3751926 -17.362444 11.435728 30.260431 11.324817 2.9953578 -7.6384206 16.327074 19.99993 -11.721514 -2.936278 0.9622063 9.712621 29.16307 -12.236595 -8.280239 12.598204 -16.704678 2.2774277 17.528034 0.28315455 -23.82831 5.7110877 -6.2446856 9.990904 22.222359 9.684394 14.218164 -12.100394 -16.983212 2.1575663 -7.583369 -4.880098 15.879414 -5.573096 35.62938 10.094785 -8.599131 -5.5330653 5.9397883 11.9752445 13.9660015 -6.3728704 -1.3296443 1.222231 13.856829 9.81707 -5.8514466 4.2760334 -5.8098354 -1.3039303 -18.8897 -4.41358 5.225512 -6.8502784 -2.154016 -2.9325457 1.7948483 1.1129541 10.87038 3.9248319 2.7513916 7.6493173 -8.2795315 6.1954403 5.381132 -2.1049693 -1.5210874 -1.7640098 3.4451792 -9.770397 7.7592063 13.559718 2.1477165 -2.6967387 -4.9935164 -1.8924509 3.7333663 8.545327 -0.8793955 4.6207643 -7.6257057 -4.100749 -0.27654752 6.9678345 -2.6443653 5.7906146 2.2692037 -10.447218 -0.8515315 -10.11801 -4.8503156 5.8505435 -8.762199 -11.066729 0.72995883 -1.5495721 6.913961 -3.7101617 5.4458065 11.006589 6.0392213 0.043537676 -8.107716 -0.3265683 7.2943707 0.82740164 -11.456132 -8.60442 -2.2428267 -9.178731 -6.8404436 -1.1949375 11.0876465 0.9434657 4.292648 -6.6325154 -3.6982162 0.37914604 3.541452 9.492342 -2.3443482 5.688397 2.3424995 5.941261 2.4707813 -19.90585 -3.4412913 -3.3991442 -6.3544574 -11.741508 -2.6889548 4.9739165 -7.0625787 -3.3812606 6.4178224 4.1725774 8.434636 4.736087 6.4694853 -2.2298164 -0.7671691 13.722391 22.385391 11.483767 4.8575377 -0.43963075 8.631139 2.9153032 -8.3839035 -10.170532 -4.4806404 5.5569053 15.209246 -14.012455 -1.8461494 -3.633424 18.642113 6.275467 3.0307715 -3.5925198 21.479908 -2.2574968 6.358281 -16.20935 2.044569 -6.832028 9.7363615 6.1528726	Myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside is a glycosyloxyflavone that is myricetin in which the hydroxy group at position 3 has been converted to the corresponding O-beta-D-glucosyl-(1->2)-beta-D-glucoside. Identified in PMID 29667287 Fig. S17, peak 8. It is a glycosyloxyflavone and a sophoroside. It derives from a myricetin 3-O-beta-D-glucopyranoside. It is a conjugate acid of a myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(1-).
16061059	3.507439 6.1482697 0.46226755 -6.158813 -0.22741187 -5.0901575 -3.85645 4.488784 -6.5105777 4.31816 6.1420755 -7.2664037 2.584379 0.41370773 0.14400946 -4.3942976 2.248776 3.9444573 -10.175046 1.9133137 -3.7602568 -4.2485914 -0.49781746 -10.014964 -3.7735102 5.1751266 3.1833045 8.638407 -5.4100437 -5.9050207 -0.20799029 -3.449594 -1.5275756 5.7185693 8.549792 6.3389688 -2.049499 8.422722 -1.2397212 5.4314837 -0.61714804 -5.7832947 -0.1695543 -0.7573932 -8.175664 2.1829498 -1.648495 2.1125164 -1.4692426 3.654112 5.67338 4.1709485 4.436294 5.2749705 1.7552551 -4.662119 -0.20839727 -0.112662986 1.6645696 -3.929022 -0.13775094 -8.554495 0.8395327 9.675902 3.2977676 0.77398384 1.0947778 -0.9114443 3.369037 -4.3318224 3.183958 -0.7156702 -5.04214 2.8908756 -1.989945 0.92820704 -2.9422274 5.553963 2.1844149 2.473194 -5.0317287 -0.750269 1.219222 7.617484 1.424907 -1.8894471 -0.3552061 0.8839144 9.458502 -4.6470966 2.4907176 3.9661562 5.4538765 -1.0402079 0.16644505 0.7054496 -0.36500528 -0.38782972 1.5737 4.154071 4.1768017 2.0083919 -5.1871066 -2.1096413 -5.4971642 5.259274 -1.4920219 2.2468803 2.8207479 6.177838 -4.487906 2.126269 -8.303214 -3.1836834 -0.44667977 -0.8782275 -3.4594254 5.3951564 4.7486925 8.764387 9.5899315 2.0075061 -1.684659 0.6437084 4.304922 -12.373782 6.6373477 9.265531 -2.187329 5.0113664 9.0118685 -4.5363784 -3.7116063 2.4619946 6.3048377 -4.2201777 2.4014196 1.5793017 11.910387 0.8797735 -3.918582 1.1764812 1.6156055 4.9765806 8.240045 -13.007309 -4.471398 7.3136363 -6.2274647 0.226402 0.14174816 -1.7220726 -7.7185044 3.4771295 -1.7802054 0.54799694 2.6798823 8.468964 11.860096 -0.9900086 -9.163724 4.4163055 -2.0215807 -5.3903046 6.580673 0.25478712 4.8916836 7.939734 -3.2558565 4.991937 1.110005 8.428362 -0.952464 1.7721093 -2.84614 1.2587868 11.411736 4.2593455 -7.953769 -8.508255 2.1171837 0.74641573 -6.4256988 0.61471653 6.2556267 4.228117 -3.7307832 -0.88738275 3.8437557 6.904033 2.9890637 10.445253 -0.6854715 -2.3830166 1.602353 3.4282484 4.034881 4.1466765 5.2414007 1.1786717 -2.3322785 0.85587555 1.6747184 1.5714123 1.3421869 -5.2523274 1.170187 -2.3801024 2.8543773 -0.4228443 -1.8225119 1.599781 5.090308 -7.477582 2.8654528 -2.584928 -3.3670642 -3.9352417 6.5526886 -3.3623781 -2.7446482 6.3363743 -4.3611183 4.44799 -13.809754 2.6689513 -5.576438 1.1891929 -4.367882 5.955143 1.4876223 1.6708782 -2.064788 -3.672081 1.9719282 -1.3210543 6.9230113 -1.690987 -4.907534 -3.7498708 -2.6873977 -2.1193838 1.970041 -2.8621492 2.2394865 3.473617 -0.60058826 -1.490022 -4.3597775 6.429484 6.298689 0.27082658 -0.81821537 2.537676 1.4373199 -4.1427045 7.37028 -3.4346614 -6.601378 -4.0705056 2.9938765 -5.3145905 -2.36046 -3.381393 3.0417328 2.385046 4.871397 -4.286044 6.569751 -2.5327358 -3.6346433 -2.8388577 0.97990406 1.9959967 0.54053354 9.178964 -2.2647 -0.24075621 5.1794124 -3.8877172 -6.4261603 2.6180336 -2.060348 0.21148872 6.9327993 3.662258 0.6233269 -1.0125399 6.4940834 5.4360166 6.543585 1.705209 4.6806808 -1.2268139 1.3238559 -4.44968 2.8408794 0.83374727 3.81709 3.4421172	9(R)-HODE is a 9-HODE in which the 9-hydroxy group has R-stereochemistry. It is a conjugate acid of a 9(R)-HODE(1-). It is an enantiomer of a 9(S)-HODE.
25224569	0.23167948 3.8476236 -5.681668 -4.2186246 -4.9817333 -8.466704 -7.014968 2.361434 -0.4792747 7.0980763 10.725341 -10.084118 2.4462268 16.386703 10.47128 -3.4630353 11.331838 -0.96925676 -17.344034 -0.13051626 -2.2420824 -12.537533 -3.4392533 -6.689002 -0.9597586 -1.3356637 1.7883954 18.216234 -2.7471228 -4.852585 0.03120324 -2.4018135 5.256735 4.53094 5.9704123 4.2891936 1.9139159 4.0530944 0.3304606 -6.8283777 2.2879877 1.8306092 3.2139568 -14.443187 0.34143966 -4.3432727 7.896886 -5.5825825 3.0906396 9.376212 8.996569 -4.5943747 9.869313 9.200701 1.5803759 5.7215075 -9.646726 -4.8307805 -4.36618 -5.126958 4.7548165 -5.1174293 -4.1178365 7.9529357 -3.84413 -2.5336833 5.870318 4.041333 1.483156 4.648242 3.725977 -0.31090844 -7.7821083 -0.28014797 0.57954764 -4.9004054 -8.647201 12.054299 11.544293 4.608984 -0.15250583 -3.4299493 -2.3603508 2.657641 3.4973273 -3.6256604 -0.95738316 -8.332066 11.25096 -3.559226 -0.3651521 -4.5293965 3.127794 -1.7695321 1.5811646 4.692748 3.8644116 3.1839814 -4.7304854 -3.8886077 1.3099885 -13.747207 -11.888977 -3.0704632 5.821528 5.543749 -0.8422421 -5.9285583 4.0616083 0.039697617 -5.772921 -0.5303955 -7.193208 -3.2202141 7.003078 -7.042572 0.4886502 -1.9929621 6.049841 13.876251 7.853429 0.8989169 1.6986268 0.009228714 10.839742 -15.206849 10.628695 6.4716077 -6.1651783 9.313497 5.1652822 1.2014128 -14.493011 3.2304497 17.189377 6.8330684 -2.1576006 1.2503872 11.4162855 15.631363 -8.691927 -3.234667 -3.5387306 8.952916 9.925813 -16.590494 -4.202117 -1.0385683 -13.299687 1.1891199 2.90741 -5.263893 -22.868893 6.619193 -0.43933567 -1.1953652 8.456533 5.9801536 5.1460867 -11.183593 -8.415962 3.5824347 -0.82267326 -9.567091 6.359026 -1.5088847 10.074791 10.17116 -8.462144 -6.2428594 0.31431463 10.339146 5.879635 0.17708471 -2.517443 -3.9026897 6.1866884 7.0207686 -4.8074517 3.3891053 4.035055 -0.5650419 -14.511305 -7.4895287 7.1162214 -2.0841012 -12.148144 5.263151 1.2581466 2.4733653 3.9491005 4.302788 2.9841707 -0.06917907 -3.1750002 -0.920762 10.188606 -3.2211034 -0.05633524 2.4244022 3.708331 -9.451717 4.103366 6.9401064 -2.0708618 0.68151283 1.545258 -7.534545 5.758854 0.873429 -5.9763885 9.391932 0.20899725 -9.0273075 6.177829 0.67298776 2.5085275 2.8597386 1.2765207 -3.1379032 5.1678505 -6.3864126 -8.04792 1.1251357 -8.76301 -1.0380763 4.918274 -2.0848188 4.537115 -2.5979793 7.5136633 10.055859 4.226758 -6.479765 -1.0863255 -0.041043498 -2.0604622 -2.6596947 -2.8567793 -10.976597 -0.29459593 -4.5288873 -8.022454 -1.111171 -1.9909124 -0.41788247 3.2151127 1.5535228 -4.979121 0.55784273 2.3129015 9.1329775 2.8661332 1.5956236 -2.6464686 -1.6232296 6.4298306 -7.873432 0.6745517 -7.063226 -3.330144 -10.027353 -8.444347 4.1722593 -11.195697 3.8180914 2.3861294 2.9869308 3.3422077 3.9082572 3.484355 -5.8923764 1.0819035 15.79645 8.719515 -1.9157046 4.652635 10.2325735 3.0874438 -2.000555 -19.749233 -0.8457102 -9.477428 7.850101 8.758842 -8.067109 -1.2277708 1.480281 15.1824255 5.5027475 4.487429 2.6409469 12.439144 0.48555624 -0.56010854 -9.737361 5.53181 -1.7883874 2.7745252 6.9751425	Maackiaflavanone B is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, prenyl groups at positions 8 and 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 4' and 5'. Isolated from the stem barks of Maackia amurensis, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent.
11668	-0.5227668 0.044721246 -0.6808906 -0.012714118 0.425872 -2.5042152 -0.47995418 0.7412102 -0.55075544 1.1642071 2.497471 -2.2942085 -1.00486 1.0056226 1.3247743 -2.0574195 -0.29596874 -0.701579 -3.1109664 1.7527087 -2.7602227 -1.2042891 -0.2010647 -1.1312122 0.0013145208 -0.32427037 -0.057814322 1.0527499 -2.5319915 -1.1794513 -0.97485816 -0.3395543 -0.9172598 3.0172474 0.92502165 1.6647278 -1.0095682 2.2401366 -0.47298333 -0.36316288 -0.5192537 -0.1803971 1.0438708 1.1479065 -1.9688694 0.3683539 1.5462878 -0.75942653 -0.5224315 2.5776768 0.2957657 1.4860283 1.8019958 1.4339213 -0.7092845 1.5716976 -1.3631929 0.5038334 -1.0601332 -1.4715297 1.0069858 -0.81266075 0.63595665 0.84689444 -1.7940412 0.29978985 0.47828174 0.11222106 0.47154975 0.6318234 0.7585441 -1.0714443 -0.48048586 -0.035916425 -0.55502236 -1.8133297 -1.5124841 2.2565567 1.8735894 2.331765 0.86457735 -0.79214936 -0.7696145 1.7333177 0.016966023 -0.6107258 -1.5172563 0.9572639 2.2341495 0.035160076 0.17742598 0.0010239482 -1.4909571 0.9383465 0.35327685 0.82367754 2.4522 -0.86983615 -0.09027678 1.1315198 -2.003126 0.41420078 -2.1109388 1.2551345 -0.13060406 0.29153442 -1.1900243 -0.55837303 0.34889475 0.87070847 -4.253936 0.23834574 0.13726318 -1.4381515 0.3401114 0.35690653 0.66985995 1.4860619 -0.87188876 3.4420204 2.1091046 0.37470734 -1.7617586 -2.0906699 1.5267588 -0.6871367 2.4956222 -0.2732214 0.17455855 1.5146216 1.803008 -0.71543247 -0.4642358 1.9139192 0.5445275 -0.4539184 2.395613 -0.5646924 1.5303496 1.1742083 -2.294731 -0.050851136 -0.0645715 -0.43356782 3.20247 -0.6668831 -2.0842628 1.8409714 -0.442011 -0.0077362657 1.3864543 -1.7909125 0.6295159 -1.0087118 -0.34283888 0.2544909 1.2060715 -0.081153154 1.6564019 0.0069367103 -0.89356387 0.048034374 -2.427743 0.9092111 0.80520374 -0.5951227 1.9130844 0.48538142 -2.0643969 -0.3380884 2.0123174 1.6248752 1.299303 0.34545332 -0.67637706 0.9257354 3.0261521 2.8457994 -0.89607203 -1.2291913 -0.4047846 2.6707277 -1.3164797 0.576176 0.93465734 1.4102471 0.1788738 0.53405637 0.86521 0.47360572 1.4635135 2.334669 1.5681443 1.1018087 0.31731892 -1.0538468 2.0886998 0.7926717 -0.32761407 -0.4580297 -1.0811032 -2.9287632 2.163121 2.2252612 0.28199923 1.2815163 -0.360157 0.63795996 0.7102336 2.2428186 -1.4895239 0.384553 -0.21384427 0.02212809 1.3005507 0.3252782 -0.22960837 -1.0997194 -1.2579547 -0.9349195 -1.7104906 0.029203488 -1.949692 1.0751548 -0.9649512 -1.6665844 -0.22723274 1.5616969 0.53252065 0.70815927 0.23610292 2.075316 -0.25935945 0.38686052 0.026013084 0.47494265 1.639349 0.24620087 -1.8750342 -0.8756753 -0.023999736 -0.40502888 0.021941036 0.3679926 -0.7998118 0.43944433 2.507864 -1.0963068 -1.1985061 -0.39231226 0.4673401 1.376937 0.63669294 0.13733362 -1.0904739 -0.73026574 0.75897485 -0.8232274 -0.2248721 -0.7491695 0.8406041 -0.88928014 0.2096338 0.5057612 0.41972816 -1.5602796 0.8491083 0.5082072 0.9321779 1.3432764 0.3621496 -1.3501943 -0.022212416 2.1166835 2.430354 0.20458674 -0.06071347 -0.8107631 2.216939 -1.3046238 -1.8633393 -0.6568464 -0.36973184 1.8885864 3.830815 -1.7983272 1.9950334 -0.13664277 2.852687 1.1470289 3.1146407 -1.671515 2.599479 -1.0188777 -0.47099888 -1.6158364 -0.642967 0.37511796 2.1227381 1.1653994	Ethanesulfonic acid is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl. It is a conjugate acid of an ethanesulfonate.
189065	-4.8471465 1.9450395 -1.973581 -1.4827372 -0.5366406 -8.658159 -6.365157 -0.018351555 1.4484444 0.80102056 11.048345 -11.01992 -0.43773913 17.117641 9.283308 0.25699267 7.301465 -0.29812217 -15.513365 8.086938 -2.5500343 -6.1482534 2.1572747 -5.674152 0.61099964 -1.8359358 -1.9661704 11.538456 -2.5105896 -1.7380774 2.0802133 -1.1482743 5.892192 5.2491484 2.177213 5.3700943 -0.4990095 2.5082119 2.4858792 -2.9393644 0.5412664 3.408787 -3.5988657 -9.744831 5.396328 -5.948377 9.178048 -7.2723413 4.487642 8.181348 6.945907 -2.0201168 3.9095917 5.763257 -0.9604846 3.4353566 -6.4762697 -4.681008 -4.944836 -3.333041 -4.5777435 -3.7761316 -3.9815078 4.2514973 -0.085006885 -3.5779574 2.0054603 2.5106177 -0.39891106 6.3691344 3.7333724 -3.5946164 -0.8705795 2.3643823 -3.0792115 -4.79489 -9.408298 14.30737 9.772408 9.743846 -1.1860164 -6.6963906 -0.9223534 -0.10193155 2.288777 -1.1509831 -3.4780943 -4.87525 13.442094 -4.4026995 -3.2185771 -7.039898 1.1287488 -0.33591592 4.371552 2.4881747 3.1938803 0.32704398 -2.6026921 -0.11495273 0.18505093 -10.334043 -9.004271 -3.5739005 5.094978 3.8335578 0.31477505 -7.620735 3.4575546 -0.9419651 -6.109911 -1.2456207 -5.0952816 -0.37741882 8.849773 -3.8314378 0.7422159 -1.7495959 2.9526277 7.235435 6.3880944 1.081246 -5.0869174 -2.1796048 9.263105 -9.05545 7.350556 4.882092 -8.7242155 3.262778 3.3327389 2.1799881 -10.241966 2.7092023 12.306095 6.4681087 -1.649357 -3.4486914 4.4644723 10.114597 -5.184583 -3.3883758 -4.3077855 5.714634 11.529584 -8.049096 -1.8441355 0.69036293 -6.5320334 1.0807185 9.225748 -2.87518 -17.298977 4.4704185 -4.8880057 5.3391113 7.7360654 1.1742458 1.6236578 -9.271442 -6.0633597 1.1709641 -2.2702265 -3.7115052 13.21251 -5.009164 12.973714 7.991726 -3.2581635 -4.6819863 2.5730958 3.9064205 6.7352285 -3.0989423 2.2164245 -0.7911935 5.3459473 2.7061334 -5.4910827 2.4832911 4.327716 -2.2082179 -9.009935 -4.5959635 4.9799395 -4.1480126 -7.108585 4.94479 0.75753087 2.0071387 3.4397192 -1.9653715 2.2098596 0.13418019 -6.7295527 -0.20001096 3.5504608 -4.3625546 -1.067329 -2.1549268 2.674043 -7.4558086 3.5307395 4.244288 0.11546908 -0.6798992 -2.425781 -1.116442 4.9532123 2.9560523 -4.2091064 6.122149 -0.35447073 -1.1139084 4.4090385 1.4168173 -1.0164319 7.1857433 -1.0539256 -3.8209417 3.4947488 -9.08356 -5.724465 -0.46573412 -6.5940385 -2.8609712 10.114229 -3.2129521 2.274716 -5.983328 5.0233297 10.740578 0.9296411 -2.9034317 -4.167462 0.3641745 -2.916775 0.4248997 -1.5861294 -3.2160351 0.3805281 -6.4735007 -4.779358 -1.1428937 3.1373014 -1.3025159 4.7188296 -1.1582643 -2.5360765 1.7382683 -1.2517285 5.449666 6.729365 0.21444935 -4.203119 -1.6812956 1.7465688 -7.824898 2.5999663 -6.271192 -1.7997042 -7.319945 -5.5786653 5.855851 -6.839551 0.46676242 -1.9291823 1.5833415 0.35001865 6.05267 5.641754 -4.6558046 0.3638283 11.57885 11.404034 -2.0376153 6.3461313 5.837482 4.453751 -1.7739636 -12.310432 -7.3482985 -9.290586 7.976683 7.8577337 -6.4120116 5.47721 0.17883357 8.162206 1.1614989 0.7950355 1.1135108 9.885934 -3.4710953 3.2139592 -5.068032 0.6921653 -2.196291 3.234209 6.3605585	Chrysosplenol C is a trimethoxyflavone that is the 3,7,3'-trimethyl ether derivative of quercetagetin. It has a role as a plant metabolite, an antineoplastic agent and an antiviral agent. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.
440086	-0.82474583 1.5207086 -0.012211189 -3.2499993 -0.24730246 -4.1049085 0.34896767 2.678473 -0.93167347 2.2584457 1.9570367 -3.0044074 0.854549 -3.0614688 -0.16220152 -2.6187422 1.2148974 -0.47790504 -4.4742737 1.9631163 -2.2778392 -5.0231123 -1.8774669 -5.8849525 -0.7490518 2.104774 3.128712 3.5054083 -2.0253747 -4.6750054 -1.1997087 -2.7538862 0.8264526 3.711473 1.2940674 4.082661 -0.45391312 5.752712 0.7275233 5.1570125 -2.062481 0.19459212 0.019359253 -0.8854199 -4.5885596 0.6939148 -0.25802016 1.1000897 -1.4990476 3.6880097 3.1826947 1.106805 2.2298646 3.605623 3.0691338 -1.0062882 1.2129239 0.26893178 0.81608135 -1.3846296 0.6155549 -2.5170693 2.1118507 2.7251382 -2.0879464 0.9233662 2.062236 0.6030786 1.6118047 0.3864928 1.9080199 2.0479023 -3.959986 1.2469473 -1.2553551 -1.5078111 -3.8642385 0.4545365 1.5049582 1.7462153 -3.6444755 -3.8980048 -1.731072 2.9981403 2.7672021 -1.959137 -1.0610099 1.8502254 3.2716951 -1.3624567 -0.749882 2.4515555 1.6882858 3.7037053 -0.43125206 -0.26723075 1.9942319 -1.8566856 -0.4675908 0.14773375 1.9416822 0.12967303 -2.9849174 -2.0627747 -2.5196002 0.03288155 -2.24042 -1.2339418 0.8060644 4.3223763 -2.5620687 0.07847114 -4.6086755 -0.2625544 1.1367241 -1.0951421 0.8751405 3.050582 -0.05448733 4.390932 2.6622565 0.28588557 -1.8256683 -1.7132537 1.2009289 -4.642417 4.859164 4.082799 -1.0382276 3.4128637 3.923502 -0.35438842 -4.2599707 3.8054678 3.7960744 -0.38968205 -0.27609253 0.45269012 9.356288 2.482092 -1.1841263 -0.6624564 -0.5580451 4.263255 4.7074294 -7.7094927 -1.9555867 3.8609169 -3.1169038 0.9250035 0.87962705 -0.100024 -3.3431613 1.5678222 -0.6234771 0.49204978 4.866517 3.299989 6.479857 -2.1976018 -7.019488 0.5135905 -1.9086883 -3.2471857 2.2578042 -2.614435 4.38921 3.790482 -4.7615776 1.8866503 0.82544994 3.0309572 2.1593685 1.360821 -0.3672452 -0.72170556 7.036112 5.1473165 -4.209019 -4.8256907 2.6928403 -1.3043034 -3.95378 1.9213177 3.2495146 2.2718308 -3.1753573 0.65047485 0.72914 2.4249477 3.8005736 4.270405 1.1159912 -0.8241111 -1.477036 0.5874021 3.3101559 2.57597 1.6924628 -0.79063934 -4.7237887 -1.1063429 1.471915 3.6268508 -1.415691 -2.2420108 1.8880653 1.3203416 1.0967649 2.19768 -0.20974886 0.3651027 1.4821873 -3.2633803 2.830149 0.5194161 -3.9457376 -2.4302094 3.1551669 0.3077748 -0.22207409 5.686664 -4.0933414 3.4899664 -5.2287626 1.6188649 -1.302415 3.9009798 -2.75673 1.6972067 0.115158364 1.0478982 -4.223977 -3.0903897 0.92475724 1.3151039 3.1049309 -0.4263711 -2.9205573 -0.6116169 1.6876775 1.4214674 -0.389494 -0.5112537 1.0916872 -2.0988228 0.85033727 -0.5785869 -2.4687464 1.1631836 5.041881 0.88531876 -1.0286053 0.47940516 -1.5515513 -1.0186164 4.0485597 -1.990709 -0.5802821 -2.4079854 0.95252746 -5.2624664 -0.6053871 -1.2238321 0.2865318 0.8469885 1.6422586 0.23383135 3.1466053 -3.2074986 -1.9494768 0.43407938 3.9149284 3.86409 1.8615006 1.4142812 -2.4647274 -1.2771403 -0.25165635 -0.31864122 -3.804567 1.8791032 1.3376676 -0.9478599 2.8326871 -0.6318641 1.2283168 0.062370256 3.39692 -0.45481378 6.394189 -1.2970608 2.6774206 -0.79124945 0.1208709 -4.973833 2.0035691 0.15226981 3.9313738 3.0435443	6-acetamido-3-oxohexanoic acid is a 3-oxo monocarboxylic acid that is 3-oxohexanoic acid substituted at position 6 by an acetamido group. It is a 3-oxo monocarboxylic acid and a member of acetamides. It derives from a 3-oxohexanoic acid. It is a conjugate acid of a 6-acetamido-3-oxohexanoate.
91857587	-3.0156384 5.680421 3.5641904 -0.651453 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084927 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373111 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.6094607 6.555418 -1.2270783 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769293 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.0960956 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.7920923 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169586 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135213 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.024249 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.6317581 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.4117332 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298003 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615678 8.7298975 -7.987284 -4.9175014 -3.1102662 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	Alpha-D-GlcpNAc-(1->4)-beta-D-Manp is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-mannopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylmannose derivative. It derives from a N-acetyl-alpha-D-glucosamine and a beta-D-mannose.
86289447	2.6741104 11.111422 -4.058173 -6.8075123 -6.803439 -19.009853 -3.607384 0.21952474 7.8914304 7.786864 10.222432 -10.217847 -9.016477 21.984076 7.9603844 0.38452047 16.856188 -2.926527 -34.67887 15.507263 -8.002755 -20.500946 -10.316809 -4.815938 -8.726182 0.66766727 -3.1700425 21.046516 1.1244426 -11.523116 4.790244 -3.4701478 -0.21684225 15.800417 22.373869 0.1692378 -8.958275 16.772463 -4.510279 -6.8773203 -13.933796 6.1095753 2.6701014 -10.678493 1.433112 -5.299591 5.816365 -1.6550826 2.132876 22.176233 13.467747 -12.044715 13.665095 4.193685 11.095629 6.9903207 -12.133895 5.332875 -12.703384 -1.5064659 1.4569547 -5.0184803 -6.2987413 19.625496 -6.7678556 -4.3390026 6.7709117 11.166901 -0.093673676 -0.34212518 -1.8980662 2.1065252 -16.024853 4.28432 0.31978086 -11.758182 -23.735048 22.65275 13.821458 17.526663 -13.918848 -7.7530107 -2.738929 9.636098 4.575763 -9.336709 7.9504104 -8.274426 20.309889 -9.299668 -1.4561143 0.5118827 -4.4592743 0.6903234 -7.0498495 5.8160872 5.951325 2.0518124 3.27007 -6.276746 11.318003 -16.70184 -21.507893 -1.8815511 17.529339 7.9946437 -4.5570793 -12.402424 -6.2269197 10.56599 -13.702765 0.8272117 2.5424547 -2.437416 24.176216 -11.368227 0.7601429 1.5252844 13.088847 11.190373 11.707645 4.4917626 -15.325226 -2.9412491 17.490446 -29.860123 23.872952 7.720624 -14.17053 10.805279 6.30092 -0.3877019 -28.683065 18.372492 30.1854 12.206944 9.576645 -2.4208698 15.03756 24.473722 -12.215031 -3.1054523 -7.4452944 3.206736 20.369043 -6.985817 -11.534218 18.52197 -19.463392 4.125654 11.4313965 3.0445879 -26.98719 5.337557 -3.3733459 2.753084 23.71697 10.242403 11.119697 -13.8765135 -20.144712 1.5763625 -13.740978 -0.3265931 4.767422 -7.4805565 34.70326 16.647253 -18.969433 -7.479093 7.2153697 15.059549 9.174126 -2.5339453 -5.6610165 -4.068375 12.636775 12.801026 -3.7444606 4.3706884 -7.6761537 2.743585 -15.77306 -3.5122337 0.80158216 -10.046534 -9.190914 2.8238664 5.1681237 0.19273303 5.083186 9.676954 2.3610585 5.2417474 -3.7251117 0.14856587 7.6104846 -4.610966 1.418503 8.499354 4.775277 -9.0479965 8.16467 18.243105 9.838326 2.6522582 -1.6239762 -0.9203428 3.2099988 10.092728 0.10325622 5.01543 -6.2890673 -7.8684187 -0.058448225 8.735012 4.2841406 4.0767255 -1.1786138 -3.1796162 1.3979225 -11.565842 -0.75713325 8.075928 -11.079336 -12.530272 -4.9020014 -3.7343225 7.2779613 -1.8755001 9.308523 8.320051 8.6705065 -1.4872108 -4.40046 3.4703815 5.928947 -3.4207332 -10.922846 -11.939713 -4.4723587 -9.009136 -8.244053 0.7076221 2.5464115 -4.8219633 6.2707105 -2.45624 -3.8945942 -8.973595 7.4972725 6.9701233 -1.3066607 7.638974 5.3470945 7.494894 6.6893396 -18.911684 0.89511263 -0.67728066 -8.853199 -7.8745837 -9.691799 -3.459048 -4.1314945 -2.350264 5.570539 3.2849965 12.743455 3.0085497 5.6139536 -8.628791 2.7735007 11.575232 22.804735 2.482431 3.5657384 -1.6092173 4.29025 -1.9933736 -16.474825 -15.884007 -5.973661 12.2211685 9.1655 -17.293419 -5.3765197 -7.5065007 20.483976 4.618769 0.09397 -8.26175 28.18525 -5.6496534 2.84327 -23.084204 3.4405909 -3.7638066 7.9382253 14.569515	Aclacinomycin N zwitterion is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin N. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an aclacinomycin N(1+). It is a tautomer of an aclacinomycin N.
135398658	-2.5374353 10.547853 -3.97639 -6.5544133 2.34781 -9.349844 -6.257771 9.161433 -1.8947935 3.4370468 6.0053835 -10.928894 1.4835224 7.8984075 2.2777026 -5.29376 1.402096 0.4374581 -15.62216 5.0542183 -8.887394 -6.3835034 -5.8790655 -9.958978 -3.8800745 0.7309479 1.5119109 7.4119973 -2.8201923 -9.1146555 0.47639105 -1.9801921 5.202027 9.254805 4.218217 8.5723295 1.7046098 6.5305285 2.992868 1.9430817 -2.3078241 2.2268462 -2.3903406 -4.3994126 -9.298131 -1.7079827 6.264808 0.5328755 -1.3926924 6.544868 8.922935 0.8252508 3.790196 8.196132 3.0743744 -4.291628 1.1367385 -5.217648 -5.1443195 -2.7740054 -0.74729407 -1.6911399 4.8928366 2.984398 -6.605971 3.1464267 2.3703983 3.9512386 -0.8206539 3.287868 1.775849 3.3087428 -9.054673 -0.9069092 -5.1222863 0.9103782 -7.2424674 4.870122 6.930758 8.5148535 -3.5429401 -8.720422 2.1256237 5.5688996 -0.41452387 -1.8431273 1.3177915 3.4125915 6.8949 -4.0341396 -4.019208 -4.067677 0.586864 3.040828 -0.20505804 1.0115143 1.3600441 -3.3337593 -6.82404 0.8906549 -1.7273018 -1.5362557 -9.400653 -4.32771 4.1617007 -2.0291066 0.9510726 -1.4631082 0.28669876 6.9538713 -6.9110665 -5.363036 -7.5838156 -3.8946104 7.8313313 -4.413442 7.142744 5.643507 4.1468077 10.448049 5.2753572 -2.7858307 -11.307213 -3.3592644 10.085472 -6.080255 15.025745 8.640553 -1.0880802 5.514908 10.619947 2.0090578 -12.6677065 6.8453865 12.45513 1.7603776 -2.7743814 -4.5194707 13.516514 8.193874 -0.6741891 -5.117447 1.223784 10.67085 11.533886 -9.718674 -4.800345 7.7834907 -12.939512 1.1129448 9.964312 -2.1977353 -17.286 1.9375342 -2.636471 -2.0557022 11.417452 3.1170537 5.892737 -9.542811 -5.791017 -1.6125736 -9.86242 -6.3576097 6.491255 -10.734436 15.379439 6.845917 -4.5205784 -2.2691927 -1.7897625 -3.8813014 9.828606 -3.2344525 3.7677212 -4.305011 9.754507 3.3754716 -4.794685 -3.3436706 7.9137716 -5.000257 -3.1637278 0.6896998 10.143791 0.753459 -6.5166664 3.4599142 1.7451944 0.4095797 15.209553 1.7825705 -1.5614668 -4.9014235 -7.41758 -0.699081 1.0007823 0.07124852 1.1905992 -4.0439496 -1.3081537 -10.198231 3.2257457 7.658978 -0.39839894 2.872095 4.474774 -2.2355168 11.156319 4.982548 0.4052722 10.462048 5.4973135 5.139065 8.836063 5.228892 -4.565919 4.7526813 1.115732 -2.5598164 1.4321544 -12.191887 -11.763392 1.1952382 -12.969619 -0.12903883 5.5767155 -4.1055984 -0.40227765 -3.1245735 -3.3554084 8.064339 -4.4517384 -5.072384 -1.2108803 3.4616725 3.8409655 0.073401704 3.9156158 0.9227025 4.21976 -6.897525 -5.521348 -1.0457989 1.1960986 -5.3340373 5.502907 -0.4776915 -3.9101481 3.2388546 9.569015 5.009616 4.7353635 3.6965508 -6.564281 1.4926747 7.711809 -8.312823 0.622241 -7.7131453 -0.9591385 -7.6697674 -7.0295134 5.742595 -6.167472 0.95586467 0.27586982 2.327894 3.7167249 0.7519895 -0.3185718 3.4711845 4.99471 8.076089 13.09108 -5.5893683 3.9229252 1.6090298 -1.4532356 -0.94264364 -7.5534987 -5.6034317 0.65805155 5.8633943 6.736864 -4.5160756 2.233319 -0.96047103 4.7467933 -5.1970215 7.015276 -1.7151121 8.428717 -5.2765026 -0.8271848 -7.497858 2.633872 1.1585091 1.5807141 4.2877254	Folic acid is an N-acyl-amino acid that is a form of the water-soluble vitamin B9. Its biologically active forms (tetrahydrofolate and others) are essential for nucleotide biosynthesis and homocysteine remethylation. It has a role as a B vitamin, a human metabolite, a nutrient and a mouse metabolite. It is a member of folic acids and a N-acyl-amino acid. It derives from a pteroic acid. It is a conjugate acid of a folate(2-).
90657866	8.414204 20.578234 6.664927 -7.5780582 5.568762 -23.43462 -5.189863 14.548882 3.3169296 14.496277 19.031773 -13.196883 -0.77362084 8.381396 6.4685564 -11.115758 6.077729 -0.29145616 -31.177845 12.470088 -20.658175 -17.707796 -17.846727 -15.540681 -17.617628 7.723177 4.2965817 17.768854 -8.073245 -15.706075 -1.3713015 -3.495271 1.1978325 15.352853 20.607065 8.647647 4.0912476 18.55522 0.19923484 5.7150555 -13.389133 -1.1338066 -3.7679143 -7.9401636 -17.028938 1.9526925 8.827203 -0.76986045 -4.6298256 7.1053243 23.386806 -0.6655363 14.158302 10.821174 18.39953 -5.48889 2.4199336 -1.9208362 -9.710611 -12.164698 6.092261 -12.050686 8.124303 13.444142 -2.5690424 -0.5772085 8.445457 1.7284245 5.5408287 -0.17301479 1.3232536 7.114796 -19.095655 6.044132 -1.7204561 2.6023984 -18.684229 7.801029 6.3806877 5.5238276 -7.7109394 -10.287632 -1.1928655 8.366007 3.0325208 -2.236418 11.575774 7.686595 16.030651 -9.35255 -3.7477427 -0.5079928 7.142511 2.5752625 -8.786437 0.9923209 14.596814 -1.1332319 5.164398 3.3577373 10.033921 7.726767 -10.678372 -1.0359126 -3.7669995 -3.0023994 0.6688584 -2.5376232 8.007868 21.878517 -18.496809 -5.409827 -13.184028 -3.4596448 14.863109 1.3028666 -4.127793 0.86557674 14.366174 12.708189 20.301296 -3.8804328 -22.978485 -0.3818148 13.499112 -25.047024 29.180525 17.169456 -2.5560749 21.644201 13.361353 -1.1144513 -17.59216 18.108866 24.430252 1.8724694 8.813393 -0.69597405 26.557758 15.769262 -0.003623724 -6.376367 4.3200345 16.706608 26.785389 -22.846891 -4.136464 26.464561 -21.804483 1.9783269 13.75086 1.0726608 -23.546797 1.2710828 -5.1373734 4.3026156 16.574114 20.445387 22.868114 -11.003599 -14.142979 3.8877552 -19.830147 -10.878699 10.257004 -11.832841 25.758053 12.627846 -18.604921 -0.78050613 6.4557223 12.917014 10.991484 -6.2473164 1.7762232 -6.539593 23.789803 9.961038 1.6421808 -5.310314 1.7193431 0.3554647 -7.257067 -3.4282165 11.711204 -0.16341393 -3.95806 -3.1276336 3.6426847 0.102764964 14.1264105 13.403275 2.7885103 -3.0286386 -6.85558 5.4060555 3.9493906 -3.5106053 -2.4922483 -1.2667079 -8.296355 -10.490375 10.941553 16.946388 2.9896467 3.6936488 3.1447055 -4.187663 13.739608 12.452488 2.0669184 3.2938635 1.5186843 2.7243729 0.16215982 10.406946 -3.4318788 5.5790024 12.929041 -0.28316963 -2.5968404 -6.8745384 -9.607134 7.201219 -17.529287 -9.852708 -4.7352643 -0.9396278 0.09512188 -2.086504 -0.41968095 12.939843 -4.9308677 -7.6521044 2.6972275 1.8510593 18.874893 -5.8367114 -2.829707 -5.8130355 7.1924925 -0.18215102 -1.0632474 -7.5470905 12.089832 -0.58640194 2.700156 -5.508211 -3.9105053 0.5397191 14.965107 8.2870455 5.634721 -0.17400524 -1.5062568 7.186847 6.3143516 -17.921629 -6.116142 -5.611533 0.13858683 -8.35653 -4.114803 -4.3028755 6.6829553 -3.7277956 6.7395215 3.8864644 11.115568 -6.3576446 -0.74313784 6.1623354 14.346131 -0.17638724 21.23488 5.8460426 -0.0066399723 -12.012133 1.7178547 2.7589157 1.733354 -5.3598886 -9.215615 1.652532 14.072786 -6.960751 -0.3020875 -8.4087715 8.282195 -3.7301548 17.048365 0.94569814 14.643133 -6.730869 4.8443174 -15.880331 -3.6232738 9.638461 5.6075473 7.50835	(Z)-hex-3-enoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (Z)-hex-3-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (Z)-hex-3-enoyl-CoA.
131708314	-22.073425 36.68847 -2.9334614 8.331061 10.383048 -156.60477 9.259613 13.61531 66.03441 29.228012 26.519426 -41.61059 -61.555065 42.52697 61.55651 -43.785473 9.660429 -45.211666 -149.00272 84.77937 -76.48008 -82.03868 -49.397526 -39.718395 -43.36048 -0.57019657 7.2306714 44.651775 -33.662807 -20.543646 -13.253023 -1.177615 9.937046 82.39195 77.01484 26.491629 -35.33146 73.57532 1.6179167 -12.746387 -53.777363 30.622179 8.879125 27.65887 -37.938217 -6.907193 22.133957 5.844743 -26.219984 129.51488 39.11529 14.440987 78.453865 38.831554 64.60519 37.085903 -57.514065 59.86488 -33.98631 -27.000618 47.252834 -40.621098 -3.7130892 28.80972 -72.132515 8.475485 33.636196 29.8402 19.53033 -24.719826 23.816982 0.9529035 -41.981483 18.19903 -12.763158 -62.467037 -118.44086 91.309204 34.15011 60.204536 -28.326056 -55.396126 -27.49368 36.07875 26.111063 -28.138166 -5.77218 32.76874 57.139492 -12.701642 -3.3273532 -12.1478195 -35.208748 36.6414 -10.533951 -24.810858 88.1172 -21.23772 -5.882189 -1.3326052 4.350686 1.9473915 -96.42385 15.22045 53.39117 19.377508 -32.663822 -25.16084 16.098074 23.911352 -100.35865 36.06212 30.595085 -20.890575 69.555504 -35.54736 -10.101732 44.214622 41.169914 87.921455 74.220955 20.089327 -76.73151 -70.242035 66.427475 -96.735634 118.14677 23.390673 -64.428215 49.564617 13.246134 3.4578037 -51.247887 104.62017 106.342964 19.349861 61.133553 -37.27798 75.31446 76.50566 -60.441055 -13.278143 14.691733 12.108793 150.1426 -36.670925 -60.126415 94.150085 -49.637753 -0.5529148 68.4084 -15.02233 -1.2739141 -13.180875 1.2797823 44.460133 103.11342 30.336184 99.58755 -12.564483 -92.84347 4.997463 -69.62847 33.247257 29.218647 -27.414804 156.39029 32.871117 -87.03767 -24.009506 73.61979 63.38178 60.87262 -8.436307 -20.858177 19.39284 97.83653 93.329666 -19.873295 -16.286503 -53.787567 60.28829 -67.23655 6.2148695 19.827387 15.169695 12.959282 -34.127216 36.897743 0.1879467 54.049538 49.65143 48.394756 57.845036 1.877131 4.0168376 50.942863 8.464005 -1.656843 -1.594247 -26.973593 -57.637478 67.65521 100.112015 37.456745 21.865385 -9.704608 16.615162 10.886377 73.73391 -18.185543 -16.059046 -49.818718 -15.088219 0.60429597 43.96304 -7.7369256 -28.596457 1.1858213 -38.79577 -43.384632 -11.430895 -38.461926 56.14243 -17.573685 -79.64074 -47.031445 51.586826 36.99191 39.414337 1.4905838 59.69691 16.300457 19.399239 -10.428368 11.370492 75.7692 -0.64014006 -102.81567 -41.033604 -14.326886 -17.101334 -11.017087 1.2434815 18.018915 10.886418 51.458187 -62.90903 -32.458595 -26.680946 14.001214 34.85013 -20.99837 32.887154 -1.2041755 39.597904 10.064482 -88.22802 -22.708982 20.119923 -24.852268 -38.796963 32.345737 4.4287157 1.7175131 -56.71269 31.843983 43.9625 41.471386 14.129267 9.735736 -11.254545 6.0355916 47.00003 106.73587 55.364964 -7.014609 -48.86064 62.616333 12.787745 -26.342009 -23.793114 8.334341 39.38684 96.48472 -78.98653 2.0310285 -24.520388 95.98911 25.069447 72.808556 -70.695564 112.15703 -21.678864 7.7654853 -81.07858 -25.167128 -31.552086 77.73608 25.184065	HP_dp12_0001 is a heparin dodecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin dodecasaccharide, an oligosaccharide sulfate and an amino oligosaccharide.
21117969	0.43835753 5.8560395 -1.5864544 -1.3530267 -2.733458 -3.5182695 -3.51706 0.26335123 1.0974709 4.0696054 2.8484 -4.747927 -0.7249491 3.607906 1.4144182 -1.4281038 4.4724 -1.0545965 -8.461129 3.3676944 -1.8134835 -3.027885 -6.093698 -0.8795241 -4.628046 1.202967 -2.72269 2.8722804 -0.78351486 -4.701425 -0.021482654 -0.10585536 1.8796135 5.9507985 6.810816 -0.19896497 -2.2664645 3.2179723 1.3877937 -2.0126858 -3.1889725 1.0230405 1.797914 -2.156763 -1.9984031 0.6446762 0.48126945 0.2574345 -1.6154457 1.0842955 1.7706131 -3.715378 1.6686592 -0.09774665 0.13113293 3.7305412 -1.6424948 1.17894 -2.7691226 -3.1796734 3.1406171 -1.8849878 -0.33686066 6.4819427 -3.6808443 -1.077575 0.23865455 3.6859455 -3.056508 0.9593714 -1.9740759 3.1779473 -5.5984855 -2.8035047 1.3768444 -0.8290994 -0.7100595 6.422101 3.617097 5.668122 -0.56153524 -2.8289874 0.4477834 6.6386833 0.89451003 -2.3365126 3.3166356 0.09135443 6.662755 -4.576874 -1.4850541 -1.9381689 -1.9260371 -0.7553674 -2.6376772 3.6287198 -0.35415798 -0.7067796 -2.5582778 -0.1503361 3.236116 -4.5806007 -4.5887876 0.47349024 5.46485 0.21509664 3.2362342 -1.0024345 -2.2080014 4.14276 -1.6737192 1.6677362 0.032458246 -2.7367163 9.366074 -2.1800282 0.4655134 -1.108125 3.0467088 4.647864 0.011311695 -0.79213476 -7.802166 1.9052871 3.3941119 -5.1270046 7.1184006 2.7202415 -1.2388222 4.3407264 1.3781414 -0.7958718 -6.611619 3.6395018 9.483759 1.3050061 3.0422335 0.7300079 7.114452 4.04892 -1.1533167 -0.16413136 0.9542713 2.3564363 3.9527016 -1.9247613 -7.0231776 7.2958198 -4.4135556 1.4514797 2.4760537 0.984375 -7.6791387 0.10457712 -2.5550144 1.3797208 6.22171 3.8355317 3.2411442 -5.2106037 -1.1385717 -1.685497 -6.1860805 -0.24044667 -0.5157604 -4.4239674 12.146486 3.199797 -1.9334587 -0.6414435 -1.4175633 -0.6485995 4.6334248 -2.187134 1.2261999 -0.0042551905 1.2068774 2.2241437 1.0481125 2.560975 -3.2111073 -2.0890863 -3.402615 -2.8929913 4.6843667 -1.7303237 -2.1602364 2.3014235 1.2716422 -0.39622962 8.601435 2.5515056 0.1744647 -1.731656 -0.2088263 2.7144127 4.0121393 -2.0180042 2.3399744 0.48714334 3.3476734 -1.9972006 3.1277297 4.178571 2.1750383 1.5264866 1.929478 -3.1600466 2.6245706 4.017544 1.568075 4.783572 1.4853723 0.21648633 5.211685 1.8247257 1.4612799 2.9637241 -0.47517037 2.488698 3.7983198 -10.223814 -0.9598465 0.4147589 -5.909996 -4.135378 -0.48069972 -4.844387 1.5379176 -0.00518474 -0.5306459 2.4969256 1.9889859 -0.29660448 0.47421283 1.9981669 2.682877 0.9764853 0.1786331 -3.1041017 0.9708847 -4.6773825 -4.8389673 2.3372579 -2.7917142 -3.67145 0.23455992 0.6772288 -1.1880753 -1.694244 5.2105813 0.8814923 1.1597542 3.657587 1.626284 4.2831736 1.7306966 -5.546561 0.4872805 -3.0453434 -4.1872797 -1.795195 -4.129205 2.9055748 -2.1097155 -2.8152313 1.7848351 0.98758644 3.07478 0.8371833 -1.0784222 2.0682933 -0.9987049 3.6931064 5.9388623 -1.7338051 1.4686481 0.2652314 -2.9535127 -3.0052235 -2.4824855 -3.6680002 -1.3389703 1.5262567 2.7347887 -6.2733 -4.250805 2.06569 3.173741 -0.55278456 2.6703346 -4.7071276 7.3823147 -1.6499217 0.083777174 -7.065428 2.00725 0.5681912 1.6838765 1.3822882	Decarbamoylsaxitoxin is a pyrrolopurine that is 2,6-diiminodecahydropyrrolo[1,2-c]purine carrying an additional hydroxymethyl substituent at position 4 as well as two hydroxy substituents at position 10. A toxin that is isolated from marine dinoflagellates and cyanobacteria and is known to cause paralytic shellfish poisoning. It has a role as a marine metabolite, a neurotoxin, a toxin, a bacterial metabolite and a xenobiotic. It is a pyrrolopurine, a member of guanidines, a ketone hydrate, a primary alcohol and an alkaloid.
11966286	-1.0446968 11.887551 -7.232895 -0.12076104 3.8305044 -7.1268697 -12.737757 3.7321 -5.046701 6.4350057 6.6667852 -10.253172 1.9451079 21.532553 7.995125 -3.44957 3.1832292 3.3089511 -14.746673 6.9029636 -9.674335 -4.1600256 1.7136635 -5.578445 -0.29817325 2.0646553 -4.159422 8.147065 -0.9361743 -5.5493793 -2.4775603 -0.1121656 7.012314 8.402906 1.5252199 6.1475124 3.2106764 3.7992084 1.202528 -6.6759844 2.277085 4.0458875 2.2689455 -11.083984 -0.7537908 -4.32339 11.456746 -6.107867 -0.5534163 4.8662815 8.73065 -3.059708 6.5488687 5.0128427 -1.8720174 -1.9464684 -4.5471816 -9.005776 -7.882836 0.26029307 2.0060363 0.015589938 -2.4979134 0.8590963 -0.7403291 -1.2698563 -3.6449893 6.161844 -3.0724099 0.83801967 1.129179 3.972596 -4.3566904 -2.6294603 -1.2802169 -1.8037349 -4.1328955 9.612733 11.433376 7.8811316 7.444829 -7.7333617 4.515486 -0.019574545 -2.8757923 -0.98724085 3.3614535 -1.8526958 7.8712115 -6.60922 -2.3472216 -10.05487 0.7960382 -2.6659012 3.7501616 4.699938 -1.5958453 -1.3891845 -9.383843 0.3927817 -6.7801495 -9.683753 -8.055653 -3.112869 9.792144 -0.03203334 3.3652918 -5.455003 0.730948 4.966636 -7.1241627 -6.1717606 -5.819776 -5.513606 13.002781 -4.006185 8.399149 -2.120041 1.1155491 8.625879 6.0743713 -4.2924485 -12.501563 -4.6680493 14.359089 -7.0492034 10.548416 6.6096354 -1.5895191 6.5909433 7.462301 0.53132343 -13.121995 -1.7444361 12.869548 6.504638 -1.2004378 -5.0529914 0.86759317 10.3274 -4.26953 -3.7833707 1.6184266 8.35671 10.996267 -2.8194888 -3.1267924 -0.12225804 -10.363694 3.7301352 11.416397 -7.415705 -21.41832 0.9525506 -6.211431 -3.5429103 6.8810577 0.8375787 -1.09105 -12.880354 4.0848136 -1.4734969 -7.914504 -4.1362705 10.224162 -4.6679535 9.145539 2.6840944 -2.442569 -2.8594308 -2.2785597 -4.8113894 8.745047 -5.09211 10.10177 -5.1047277 4.68485 -3.1587179 -1.2117214 7.3310833 9.99379 1.0907954 -5.5413146 -6.211385 10.103623 -4.561868 -13.221128 5.6258564 0.05106604 -2.190847 13.699244 -2.1240954 -3.6940107 -4.378439 -8.652099 -2.1345987 5.956543 -1.9068921 -2.6592534 -3.1322982 4.660023 -15.197969 1.9047446 0.9112512 1.949603 7.4485216 -0.8972923 -7.2377534 10.631257 3.0458896 -4.5174246 18.474651 4.993939 3.1708794 11.897654 3.8992777 -0.87901205 7.2193966 -3.5899131 -6.521062 4.3375835 -22.180996 -8.986573 -7.3082232 -9.71415 -1.334923 10.471721 -9.697931 7.655416 -7.81968 2.7584004 16.413485 6.8359284 -9.071945 -3.2150984 1.2995473 0.8368875 1.6942391 6.5445447 -4.813233 3.5304937 -11.650862 -7.0883813 1.3266065 -5.020095 -5.0847406 7.328357 1.0251641 -2.9993043 2.2389276 3.3869004 8.4283495 7.051498 2.7832882 -4.0941644 2.2672644 7.418886 -4.9033217 0.65771586 -11.392805 -2.29388 -2.8871071 -13.458945 9.479499 -15.362072 0.106121436 -3.8029692 -3.6461172 -0.62136734 6.675569 1.8900782 1.7564104 -1.595748 9.540501 14.196066 -7.229517 9.381148 8.5022955 3.538457 -3.8408697 -7.713375 -12.291725 -3.02368 12.656531 5.6609817 -3.9648216 1.2758094 -0.5795759 6.4315267 -2.7938137 -5.0908747 1.9308755 10.555921 -4.4355545 2.3875785 -3.1718526 4.7556734 1.9496293 -0.8189554 5.2368555	Sapphyrin is a cyclic pentapyrrole where the five pyrrole units are joined at their 2- and 5-positions via four methine linkages and one direct 2-5'-linkage.
656958	4.334739 6.4391475 -0.29050288 -2.8439531 -3.8758101 -3.351483 -5.162712 -0.5178943 -0.808292 10.690634 8.822921 -5.2947617 0.25411847 10.198271 2.7449403 -1.653592 14.907064 -2.9397137 -13.847612 6.6637244 -4.952671 -12.272722 -8.700243 -4.0888705 -8.53361 4.577472 0.029715467 15.098224 -0.88390756 -10.168676 1.3909414 -1.3240124 -5.224783 10.0892725 15.043321 0.012382489 -4.436198 12.652893 -3.0213764 0.86141807 -6.3034334 0.6748775 9.625524 -4.592689 -3.7513556 -3.5632505 0.15670496 -1.1237074 -2.407797 7.256892 9.927355 -6.0502 6.991547 2.977965 5.0158176 6.4824376 -0.9974587 6.168161 -3.2184696 -0.5972377 3.5210304 -7.5988026 -2.3500576 18.669035 -2.0419774 -0.9875339 3.0376596 2.5415468 2.8764865 -3.4795651 -5.0680256 0.65138674 -10.018828 1.1064974 2.9070065 -2.554935 -4.142386 11.304075 5.4091134 6.209313 -6.4396343 -0.19841768 -0.18106045 10.301877 3.0906007 -5.637867 3.940103 -3.2393806 14.074639 -5.253914 2.1926525 4.3656063 -2.4015975 2.871654 -4.2887154 3.5122764 0.80339986 1.7679871 0.8925841 -1.410345 4.4878697 -8.253337 -7.149646 1.4249697 1.9052106 6.630525 -2.2345245 -8.924545 -4.709703 12.469885 -8.919438 2.885375 -3.0775313 -3.5675535 5.8091564 -5.0889053 -1.742744 1.9710408 6.59414 9.171846 4.548206 3.8335533 -3.947839 -2.7551012 10.505807 -17.163195 13.801164 3.5057995 -2.5167994 11.279229 6.364341 -1.8326144 -13.465996 9.177239 13.525284 4.6265426 4.251039 3.0995018 13.869516 9.766706 -6.5392284 0.38921532 -1.4215084 4.134869 4.773987 -8.25672 -6.6800814 8.766263 -8.120567 0.39369443 -4.021064 0.17663185 -10.731794 4.8456006 2.2770817 -3.0227904 5.630153 7.613294 12.660001 -7.4337463 -10.115215 3.6051633 -7.106506 -4.296765 -4.784101 0.34236303 13.323987 9.294971 -10.526846 0.2552051 2.9455361 9.274905 0.6204424 2.730121 -3.9153728 -5.1992884 5.7458434 8.184057 -5.7419844 -0.39975202 -2.8343678 3.7856183 -9.495477 0.368721 6.1713767 -1.2554815 -9.415822 3.469586 2.9511192 2.1928618 8.549763 7.6357064 2.3541157 -2.9794016 5.212765 -0.10228008 8.181106 0.23761523 4.0258756 5.096662 1.0010868 -0.47492355 4.106672 8.969688 2.132622 1.3276563 5.5547605 0.46102983 1.963784 5.840454 -1.0779841 0.99335825 0.7478374 -8.667996 4.7408586 2.2264276 -1.9560794 -2.928329 2.5112135 2.2859342 1.9198209 -1.9051356 -4.559516 4.1917496 -8.632861 -5.336523 -3.3840656 1.5235465 1.2083524 3.2956455 2.492072 1.6339183 2.9920979 -6.283024 1.7611971 5.312501 5.5307527 -1.876517 -4.725147 -8.250387 -2.7298713 1.6592965 -2.3244886 0.3114004 -4.9071074 -3.7772715 2.555664 1.8743839 -5.7659583 -3.9007993 5.3811607 -0.04361199 -1.9087014 2.3358226 2.2001166 4.3862267 7.308698 -7.191955 -0.033490308 -1.0906308 -4.80663 -0.26704183 -7.641042 -4.914746 -1.9755039 -1.85216 4.942808 -1.655181 9.281502 -1.0553672 -1.2771047 -4.056835 1.4991772 9.110262 8.871197 -0.65616417 -3.6438065 0.72006434 0.39954817 -7.3561816 -13.202994 -5.388981 -4.4466662 3.9845781 2.0569224 -3.2781708 -6.208724 -3.7532723 9.3058405 5.005471 5.7425523 -1.3382857 15.259337 3.125434 -0.777408 -14.602442 4.1270437 -1.291479 2.3928425 7.2743273	Tiamulin is a carbotricyclic compound that is pleuromutilin in which the hydroxyacetate group is replaced by a 2-{[2-(diethylamino)ethyl]sulfanyl}acetate group. An antibacterial drug, tiamulin is used in veterinary medicine (generally as its hydrogen fumarate salt) for the treatment of swine dysentery caused by Serpulina hyodysenteriae. It has a role as an antibacterial drug. It is a carbotricyclic compound, a carboxylic ester, a cyclic ketone, a tertiary amino compound, a secondary alcohol, an organic sulfide, a tetracyclic diterpenoid and a semisynthetic derivative. It derives from a Pleuromutilin.
126843479	6.9279585 9.243865 0.9279494 -4.293777 -5.994865 -16.500006 -3.7987635 0.38625908 7.1346283 10.886785 5.3843255 -8.821134 -5.7114863 10.970764 2.0003479 -0.11938446 11.259026 -5.495433 -18.770687 10.566237 -11.147955 -15.109261 -12.846296 -4.8389893 -14.455407 4.8520136 3.8972776 18.274117 -0.25356638 -8.290488 1.1481038 1.2399197 -0.4809929 11.103504 20.124634 -0.27403772 -3.5096166 8.459892 -4.1225004 2.7353013 -11.733182 2.527724 9.511424 0.25023407 -4.132025 -1.8481753 3.149328 1.4878378 -3.373669 14.820173 9.381237 -5.723601 9.826395 -1.5475724 10.529046 6.2032967 -0.5724857 9.966777 -3.2457428 0.116130516 7.8959417 -11.075749 -2.604829 13.199394 -7.514488 -1.7674903 5.041708 6.808689 3.5632305 -8.870776 -4.5144815 6.64362 -11.297729 1.1816586 3.247751 -9.488408 -11.946308 13.206127 2.99204 5.61305 -8.316006 -7.0054283 -3.7747552 8.972045 5.152696 -9.270078 8.809646 -1.5310798 14.257055 -6.458994 4.371366 -2.1655474 -3.621159 4.281168 -4.446688 3.1932156 3.8786778 1.9370677 -3.2506535 -5.1452794 5.8836527 -9.5262375 -14.994233 -0.15811214 9.085813 6.785796 -9.84052 -8.021086 -6.070983 10.33983 -12.372889 4.0140123 8.19642 -0.62098217 13.29473 -10.097512 -1.5993224 2.9203827 11.367156 10.510135 8.9322605 2.6580963 -9.129062 -5.6732645 8.24705 -19.659172 17.413357 8.921675 -11.462741 11.119113 4.7122846 3.040841 -15.164882 8.482918 17.764696 4.068561 9.551568 2.7134688 15.882655 12.899211 -9.639903 1.3453 2.5796227 6.6911807 10.793823 -8.582089 -9.581023 12.73985 -10.255285 2.0020432 0.8468276 0.4223801 -10.385435 1.8422663 5.183683 0.14162432 15.476997 8.262062 15.015626 -5.8586273 -18.013914 3.0375626 -9.693268 -5.683934 -10.15513 -5.5517273 21.928408 6.7894106 -11.192353 -2.2580786 2.029872 9.380926 3.9308054 2.342616 -4.0994763 -2.6410127 6.708274 15.813411 -4.114248 0.60621 -5.4142413 6.804513 -12.670706 0.9560535 5.7437587 -1.979718 0.70005107 -5.364632 4.7204123 4.2506576 11.342844 11.942614 6.718578 -3.9227755 1.7926154 5.992777 8.62034 2.825331 3.2411985 4.8047395 3.1259968 1.6547947 9.871401 13.983177 7.120261 5.297182 3.4770792 1.2846215 2.8361368 10.962796 1.456068 -3.4203641 -10.018065 -7.730529 0.069105074 6.544912 -0.2624335 -5.231448 1.6384958 -2.000494 3.6281898 -7.2142835 -5.8588724 5.613087 -2.0767968 -11.263018 -9.338576 2.7270622 0.37036318 7.6568084 0.9647453 0.35734802 4.228603 0.71916676 2.0011015 4.766956 11.371356 0.07199511 -5.41671 -10.319096 -7.852762 -2.4484658 -5.3592663 2.1399205 -0.75960886 -0.049501732 -1.0354322 3.2612965 -3.9176843 -6.9123344 7.13813 2.2092009 -6.7731333 6.4365225 3.5903404 13.038049 6.738865 -11.571744 -2.0680153 5.1809726 -8.605 -0.79374504 -2.4428806 0.44996548 -3.6626997 -4.076926 4.313932 -1.6639705 10.756424 -1.892504 -2.9005232 -1.3173974 -1.6241461 6.718492 15.507739 5.562856 -1.1227419 -6.7958317 0.036897153 -4.5249624 -7.947741 -5.2865157 2.2257974 -0.4847174 4.8409934 -11.884345 -14.19812 -6.19582 15.093852 5.536125 5.6892824 -4.613604 20.246185 -1.6308771 -3.281079 -18.656326 0.535169 -5.5218153 6.8927693 6.373891	Hyodeoxycholic acid 24-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of hyodeoxycholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a hyodeoxycholic acid 24-O-(beta-D-glucuronide).
14332899	-1.5889623 3.508935 -1.2488693 -2.053123 0.39988503 -8.981998 -4.42763 0.46037984 -0.43800282 1.9102782 6.602732 -6.9796114 0.44161886 11.555307 7.1109786 1.9678737 5.577334 -0.09622769 -11.790198 6.241583 -3.147936 -6.5598974 0.079013854 -5.4338403 0.1368954 0.98854595 0.065831184 9.154742 -1.225509 -0.79420793 1.7574823 -2.3177147 4.7858276 5.255284 1.8518673 2.3364654 0.8844387 2.2349987 -0.8570447 -3.7394738 -3.5824022 2.9638302 0.76993006 -5.6609645 3.0560193 -4.633131 7.293095 -4.215078 2.3546653 8.222008 5.489675 -1.9737866 3.9688742 2.5868297 -0.20566136 3.277134 -6.964103 -1.634981 -2.989952 -1.3433309 -2.776865 -2.525567 -2.7501721 3.7614524 0.03349217 -4.4928203 1.8205507 2.0689373 -1.2323587 2.2418523 3.1695855 0.4359295 -0.1720063 1.5130693 -0.34684473 -4.658795 -8.092191 11.235332 8.004392 5.5062118 1.158758 -4.6652784 -0.62695205 -0.4229774 1.8407738 -2.814875 -0.85434246 -4.4883676 10.73709 -3.6795552 -0.4660504 -6.132034 -0.52822304 0.07474099 1.7113035 2.4868553 1.8225478 1.1780772 -4.171117 -1.3265843 1.3282415 -8.2541685 -8.382401 -2.2977674 6.6312833 3.0751388 -1.9649624 -4.919329 2.530289 -0.74881953 -4.827229 -1.9949665 -1.2369237 -0.5628729 9.156134 -5.5482516 1.0638231 -1.2783239 2.905603 5.977954 4.5762467 0.55563265 -5.0576606 -2.2182229 8.673648 -8.961613 5.50018 5.8397264 -5.816744 3.111297 1.5179359 1.6326889 -9.257546 0.0958481 11.461526 6.1897726 -0.64759976 -2.5060022 4.1167197 7.9977546 -3.7918274 -1.5547504 -1.1810017 4.1669993 9.421711 -7.07474 -2.3430698 1.1650686 -6.8928056 2.6030707 7.6205263 -1.9004865 -13.649918 3.0654216 -2.732427 3.3924258 8.105706 0.6152613 0.42977566 -8.161868 -5.5468626 -0.026010646 -1.7721231 -3.1243052 6.3640375 -2.7328787 11.630515 5.108613 -3.4938037 -5.645613 -0.421624 3.0458724 6.5555005 -2.322531 2.0662308 -1.0334164 3.6797774 3.322037 -3.897409 4.556177 3.0580506 -1.2400725 -9.838776 -3.299927 4.174732 -2.678572 -3.6681187 0.15234852 -0.105344065 2.6622543 3.2226453 -0.685809 1.7263343 0.56805956 -6.4128814 1.105771 4.7887483 -3.062962 -0.8251315 -0.61284393 4.1712523 -6.9089427 3.8701053 4.060008 1.1165128 -0.621601 -2.1925442 -2.0332413 4.214014 3.3437974 -0.68799484 4.613666 -0.8851485 -3.2121923 3.0769932 2.0022287 -0.06525521 3.1510458 -0.43902242 -3.8085666 4.012506 -8.070378 -4.8717384 -0.08466166 -5.655663 -3.7887917 4.0086637 -2.0124133 0.40677425 -3.8968103 5.4473753 7.3859525 3.3658223 -1.0750098 -3.5549479 0.2519381 -2.2094042 1.9421486 -0.89920676 -4.430421 -0.07076359 -5.451772 -4.79575 0.56108594 2.295587 -1.1731777 1.2816241 -0.41521338 -1.6721917 0.44411635 1.5128148 7.418709 2.2178562 2.4510593 -2.4768562 -0.11193934 2.2137785 -6.8391047 -0.646895 -3.410944 -2.1712215 -4.811066 -4.3970814 3.033314 -7.920297 -0.41532758 -0.21770231 0.7540434 1.256491 5.1187315 2.6681166 -3.4598618 -0.08323617 8.757154 8.918703 -2.268481 4.2221217 4.515917 2.5775201 -0.033914044 -9.645245 -5.99206 -5.322679 6.0618043 6.654066 -6.70233 1.8027991 -1.325772 8.410673 1.5366815 -0.016287588 -0.2240823 8.889738 -1.8456978 1.5800833 -6.4664354 2.6862876 -4.965972 2.861172 4.9605727	(+)-catechin-3'-methyl ether is a member of the class of catechins that is (+)-catechin in which the hydroxy group at position 3' has been replaced by a methoxy group. It is a metabolite of (+)-catechin, a major polyphenol found in several fruits and vegetables. It has a role as a plant metabolite. It is a catechin, a polyphenol and a monomethoxybenzene. It derives from a (+)-catechin.
64982	-3.503062 6.8257337 -0.52185863 -2.267013 -0.4317023 -16.553144 -5.75967 3.136177 4.0782166 2.6349187 5.9013915 -9.17328 -4.6536636 12.039313 8.076315 -2.2823768 7.094868 -2.7465167 -19.80337 9.102571 -6.4024105 -9.4382715 -2.732495 -7.4112587 -0.96730316 0.28853574 -1.1501744 8.647951 -2.1821556 -4.604482 -1.2602268 -0.77284795 6.2485623 6.716105 6.8504224 5.1333103 -0.002294585 4.989451 3.4297292 0.031233735 -6.260223 3.3401365 -2.092336 -6.299803 0.37052903 -1.7883601 7.7130737 -2.357176 0.2997348 13.243954 9.162198 -0.71940535 5.7424345 4.299416 3.8083317 2.416004 -7.301665 -1.6674159 -5.606297 -1.1963935 -0.549162 -5.357128 -1.7398059 2.8306487 -3.5525432 1.4629126 1.7171096 4.6317177 -1.8465586 1.9070603 3.5104868 1.1504945 -5.0317454 2.402166 -2.6910806 -6.7354193 -12.994653 14.190329 6.526056 8.989761 -2.2062688 -8.653198 -0.7918376 2.2150276 1.8417112 -2.4474523 2.2734673 -1.4408706 10.541856 -4.7309103 -1.7226554 -8.575225 -1.9132297 1.6216047 1.5609664 -1.4620308 3.261644 1.584444 -5.2180605 -1.9290043 1.3067279 -7.697123 -11.534855 -2.2525284 8.856172 3.1897738 -1.0796597 -3.964474 2.6638358 -0.7543912 -6.667131 0.12263107 -0.8115833 -1.6784381 12.267401 -7.908267 -0.47402096 1.4549909 6.839093 10.099393 7.206181 1.2231976 -8.983181 -5.5842814 10.078824 -12.757457 10.472112 8.319853 -10.067987 3.5345623 2.8333757 3.202048 -11.226939 6.8945913 18.165129 7.257714 -0.22557148 -6.538657 7.9024553 12.393604 -5.516009 -3.456962 0.45412827 7.7898803 19.062788 -8.302981 -4.042299 5.7861238 -10.10127 0.95805746 13.674079 -3.6715639 -17.109262 3.148572 -4.2060995 4.7740808 11.894799 3.0451014 6.5918593 -10.384977 -9.690144 1.4797031 -4.958813 -3.3160431 11.140253 -4.908758 22.833464 7.523404 -6.2418103 -5.2770348 2.4960232 5.110595 9.646999 -3.1216533 1.4501363 -0.4407194 9.649818 4.861166 -6.5963593 2.342506 1.4591196 -1.7492522 -13.496717 -2.80079 4.3757243 -2.7029035 -5.6420035 0.4632395 0.06967321 0.4311821 9.262067 0.09336059 1.7718546 2.3854861 -7.416816 1.1572217 5.1027255 -0.410295 -1.5159754 -1.8156009 1.1003649 -9.055457 3.8035986 8.996873 0.8483928 -0.35887945 -0.6744282 -1.3552587 5.2079296 5.6685953 -1.4236648 6.010096 -2.8069744 -0.3289426 3.77311 4.4632916 -2.7267325 4.28241 0.53133273 -6.307067 0.5454533 -9.619342 -6.152485 0.28711623 -6.982419 -4.7160172 4.752984 -1.9819071 3.8654835 -3.797689 3.7657077 10.558008 3.5404062 -0.38792497 -5.5409646 -0.15677752 1.7518556 0.47485325 -4.9230933 -4.605763 -1.7297086 -8.339445 -7.4201274 0.20827667 4.2189927 -2.3223772 5.051174 -3.0116546 -4.9427423 0.7673784 3.0185163 7.291965 1.5218811 2.0344777 -1.0312487 3.43236 4.2939687 -11.032474 -0.32982233 -5.2120633 -3.4954386 -6.3443193 -4.0323105 5.2490954 -7.3996243 -2.0047655 0.9596067 2.1428401 4.271512 5.360401 4.836368 -2.1198301 1.249392 11.846582 15.265639 3.4508798 3.8339899 2.8152015 3.0648558 0.4364112 -8.348432 -8.451881 -3.7437253 6.1258945 8.441173 -7.2527423 1.4769405 -2.2759988 11.59214 2.9105957 2.8151627 -2.1526704 13.096775 -3.0871236 3.6964412 -9.233535 1.1342832 -4.102411 5.333512 5.083562	Baicalin is the glycosyloxyflavone which is the 7-O-glucuronide of baicalein. It has a role as a non-steroidal anti-inflammatory drug, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a prodrug and a plant metabolite. It is a glucosiduronic acid, a glycosyloxyflavone, a dihydroxyflavone and a monosaccharide derivative. It derives from a baicalein. It is a conjugate acid of a baicalin(1-).
86583472	-2.477379 4.934247 0.9399233 -1.0163867 -0.9991827 -18.025505 -0.57530826 1.8130472 9.306206 5.9760394 2.4774802 -4.1849546 -6.5811925 5.1984243 5.879879 -4.8610573 2.6953754 -6.97559 -18.057465 10.65541 -8.261849 -14.236775 -9.018192 -5.770095 -5.73091 0.37826353 3.4743152 6.3870535 -1.827401 -5.353 -0.0594769 -4.637371 1.400854 8.35013 11.133974 2.2714148 -3.5491908 9.095499 0.59998554 1.3631024 -7.7406845 4.486424 1.9183174 2.0987253 -2.2028794 -1.4146649 1.9479878 1.5668018 -4.297659 15.685942 9.609426 -1.8051535 11.399701 4.807567 10.785473 1.5890163 -5.110015 6.412987 -4.5011616 -1.8608994 5.8850503 -6.296872 -1.4464492 3.8375802 -7.3667974 1.806418 5.4496684 4.7480164 0.50165975 -4.153979 2.566506 1.7114428 -8.425898 0.89151084 -2.8568895 -7.1709104 -15.24857 9.2779665 3.760327 5.9214835 -6.626382 -7.1148586 -3.5097544 2.4428055 4.713613 -3.8168268 2.9075317 3.8796856 8.141462 -1.0373588 -0.9653007 1.4782591 -3.0797007 5.1784005 -3.0468123 -2.6750731 10.037319 0.261024 -2.6725714 -2.2263584 5.053752 -1.8097667 -12.56914 -0.11903281 6.608069 1.2319974 -2.7870944 -3.0432913 1.165124 2.8036242 -9.297479 4.3404193 1.4897004 -1.4207053 12.004965 -5.7358675 -1.1228657 4.028002 7.872964 9.319085 9.9262495 0.37278706 -9.616521 -7.037241 7.7558036 -14.12674 15.053971 6.2023606 -7.829595 6.552568 3.3208442 4.189635 -10.617849 13.990616 15.740511 4.1641655 5.995749 -4.433345 13.528398 11.630232 -6.658187 -1.2708011 1.0228783 3.5246623 19.405897 -7.123237 -4.9369617 12.319812 -7.782148 0.16168308 7.0691667 0.43664148 -6.9318175 0.45585132 2.0950763 3.0711744 14.975028 5.4377065 13.525908 -2.2732503 -15.003248 1.2893356 -7.880306 1.4469131 5.0852623 -5.0112405 20.506409 5.1470942 -13.325752 -0.7568526 8.205931 8.803479 8.63406 -0.062403962 -2.067666 0.16302127 11.951112 13.666704 -0.8506077 -2.4401596 -4.939311 5.252926 -9.237336 0.03938237 0.6684822 -2.5586853 -1.0837053 -2.7478213 4.4744306 1.415043 6.9919868 5.8602333 3.2596548 6.8945327 -1.6836601 2.5599637 4.740676 0.9172915 1.0181184 1.2938925 -2.967702 -6.798881 5.9638834 13.283087 3.7139275 0.570176 0.92372257 0.4774289 2.6500146 8.917383 -0.83877724 -1.9043427 -5.6629987 -2.4491167 -2.2352512 5.5918965 -3.5962796 -2.8300917 2.401158 -5.24208 -2.5435114 -0.966618 -4.764877 8.489489 -4.5096736 -9.078385 -5.174695 4.7715764 2.4608896 4.0321813 0.96394145 6.041887 2.3087666 0.90055543 -0.4033964 0.5154933 8.501395 -1.6326365 -10.838025 -5.2246675 -1.4114172 -2.4959056 -1.8267709 -1.9418043 5.739707 0.53572464 4.4824557 -4.0761123 -3.9890597 -3.4640155 3.3598876 4.907195 -3.927031 4.6027 1.3701491 5.0350275 1.8898793 -12.115362 -2.0088654 2.4295902 -3.6854694 -5.4656677 2.0800624 -1.7823678 -1.1461016 -4.5421147 2.966941 6.3214602 7.5739665 0.30732077 2.2642152 -0.42247885 1.9762492 6.9083233 12.674107 7.1620836 1.3279907 -4.474401 6.5676284 3.8767152 -4.0379148 -1.6720577 0.9986168 3.2541263 11.626932 -9.796459 -1.888391 -2.5891314 10.048091 3.25813 8.599485 -6.0270224 15.285646 -2.3087661 2.254787 -13.824241 -1.581644 -3.9886727 8.206301 5.045233	2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-D-galactopyranose(2-) is a carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy and sulfate groups of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose.
5378823	-3.3966994 2.7560873 -1.7421026 -2.3438413 0.2558221 -8.0235405 -6.038607 2.0194356 0.013135269 0.78797233 8.8021965 -9.459457 -0.12563322 14.091994 7.4711113 -0.6068396 5.2936707 -0.30113798 -12.700872 6.2883205 -3.9424295 -5.1069717 0.92843986 -6.0334444 1.0842999 -1.6250782 -1.8140501 9.261023 -3.189419 -2.4716918 0.59047693 -0.1959407 5.0272717 4.1986146 1.0823907 4.7274156 -0.081695035 2.4740453 1.772045 -2.125889 -0.33388132 3.098165 -1.7762465 -8.111404 3.4574654 -4.4541802 8.635415 -5.480795 2.6784587 6.8749595 6.9815807 -0.82299954 3.2725942 4.5683603 -1.4924635 1.9928176 -5.605937 -5.321195 -4.428827 -1.9368862 -3.303474 -2.4729223 -3.3714037 2.320561 -0.31009626 -1.1664538 1.0377116 1.5946088 -0.66342086 5.2904797 2.9092333 -2.1580033 -0.85326135 2.28884 -2.8962517 -4.2204504 -7.831649 11.68745 7.87128 8.284874 0.43832296 -5.715251 0.11941409 -0.541949 1.186272 -1.0056715 -1.5620669 -3.622006 11.181851 -4.2683215 -2.2425835 -7.3350444 0.27642876 -0.0009160042 3.4582524 0.8614644 2.3740656 -0.10090549 -3.8347955 0.43530467 -1.5081258 -7.659385 -7.6379604 -2.5229127 5.2149086 3.1094244 0.5356003 -6.8797746 2.487866 0.04577802 -5.2933717 -2.1841397 -4.348865 -0.8562252 7.7295036 -3.7662895 1.5765911 -1.1609638 2.867972 6.6839547 4.5640173 0.3539816 -4.876431 -2.4171546 8.68652 -7.617806 5.959478 5.0959606 -5.804158 2.217644 3.6913562 1.8906721 -8.134848 1.805905 10.148602 5.942866 -2.430751 -3.732198 2.8190293 8.419467 -3.7753983 -2.2265363 -2.9187126 5.144732 11.208514 -6.8173895 -1.1771544 0.67665744 -5.9292097 0.96880263 9.455792 -3.6450615 -14.66445 3.362274 -4.07117 3.310325 5.992284 1.0127333 1.2520194 -8.676177 -3.6984458 0.5530617 -2.2015212 -3.4842637 11.384003 -4.0365353 11.760524 6.171032 -3.1663368 -4.2876983 1.7289243 2.735115 6.215411 -2.7554903 1.9814204 -1.8492918 4.745116 0.73046446 -4.981128 2.5068808 4.7380505 -1.4123063 -8.431205 -3.7066112 4.0110636 -2.507496 -6.825707 4.105438 -0.43378285 0.73254156 5.0162106 -2.3690743 1.2844901 -0.064433604 -6.607513 -1.5839365 3.50772 -2.4398193 -1.6962183 -1.7981502 1.5177175 -8.349428 2.2555788 3.235637 -0.04629985 0.253256 -2.0461156 -1.3154385 5.2084236 2.4659064 -3.7207332 6.1138406 0.50162625 0.17264585 4.362284 1.92335 -1.6609708 6.033825 -1.2887855 -4.306828 2.6892111 -9.224241 -6.303197 -2.1166399 -5.887392 -1.348636 9.263678 -3.1692345 2.4587955 -5.638399 4.04085 10.192724 2.0893362 -3.228659 -4.615751 -0.4062313 -2.717332 0.35813177 -0.72561854 -2.6331913 0.6083143 -6.177375 -4.501955 -0.4784845 1.2948107 -1.9193894 4.8235226 -0.98200876 -3.2905648 1.5969787 -0.47573978 5.237848 5.806029 -0.1968337 -4.2979836 -0.6121641 2.6299438 -6.411113 2.0320227 -6.742324 -1.6750376 -5.8284492 -5.7588024 5.331112 -7.3899083 -0.035686456 -1.8108599 1.064544 0.27513862 5.430765 4.8311625 -3.9607053 -0.06525505 10.4962015 11.027278 -2.340579 5.197722 5.4296618 3.25003 -1.2325354 -10.34812 -7.912233 -7.457392 7.6416883 5.899425 -5.249916 4.537092 -0.3391741 7.5602994 1.464839 0.5565779 1.2447 8.97162 -2.7354636 3.0414543 -4.7047215 1.3487065 -1.5138493 2.2116818 5.6261697	7,4'-dimethylkaempferol is a dimethoxyflavone that is kaempferol in which the hydroxy groups at position 4' and 7 have been replaced by methoxy groups. It is a component of bee glue and has been isolated from several plant species including Betula exilis, Zingiber mekongense and Alpinia flabellata. It has a role as an antioxidant and a plant metabolite. It is a dimethoxyflavone, a dihydroxyflavone and a member of flavonols. It derives from a kaempferol.
54672535	-4.61968 9.450703 0.86115736 -3.497081 -0.08890888 -27.759405 -3.4564817 1.3695571 14.470812 4.055349 6.3797846 -13.109715 -12.568444 23.316336 13.573949 1.0461326 13.4967785 -9.319018 -38.6959 16.854763 -11.0048485 -23.301025 -10.604687 -9.832794 -8.517651 2.003881 -0.7112764 14.8459635 0.4671343 -6.978122 3.5512722 -0.8321727 8.192885 12.456537 20.979649 2.639234 -4.639303 12.011433 1.6027583 -3.5365388 -14.034514 5.1778827 -3.8238776 -6.978422 2.076962 -3.1641319 7.9361663 1.0044957 2.4779773 29.867582 12.8410225 -4.051653 12.376302 3.2487495 14.2357855 4.919624 -11.254115 6.8398285 -6.6745195 -1.4473143 0.75766855 -10.353298 -2.7378802 7.447242 -6.477064 -2.365107 5.138957 7.797094 -2.4839003 -4.5536103 3.4834838 1.5716034 -11.545005 6.6248574 -1.2463483 -12.543865 -24.795877 24.307186 8.879727 10.63347 -9.670556 -12.1976 -3.8570166 2.8155487 6.3449473 -3.9176705 7.0190415 -1.9998982 17.672565 -9.703744 -3.560751 -9.099386 -1.9760768 1.3943483 -0.2109965 -3.4438486 9.664678 2.9629836 -2.8224487 -4.0097246 9.925966 -11.1620655 -20.322836 -1.9504184 18.773592 7.505668 -1.9591429 -4.2262588 3.1612234 2.4639041 -13.12254 5.3259115 2.5213404 -1.6385036 24.35167 -15.353519 -3.662867 3.4751174 15.183726 14.314769 14.411693 4.1300387 -16.51911 -8.083995 14.13038 -27.844378 21.205915 12.930121 -22.017092 9.043723 0.14813025 4.688866 -21.08087 15.192222 33.548584 12.244628 4.022085 -9.23645 16.948492 23.338297 -11.38781 -2.818423 0.6521666 8.714056 30.483238 -11.463657 -9.420286 15.828567 -18.699455 1.9147216 17.97842 0.7816875 -23.105333 6.3619776 -6.317068 8.866195 25.126484 9.463095 17.923847 -14.719361 -20.405275 2.8460445 -8.880859 -4.0199494 15.047566 -4.657282 39.328793 12.994584 -11.946171 -5.9694023 9.462129 15.053671 13.35915 -4.851945 -1.5996332 0.5937954 13.973549 11.193825 -7.3038716 3.843044 -8.779052 -0.8547721 -21.257212 -4.060941 4.211299 -7.2714357 -1.990353 -4.361852 1.5964093 -0.52484024 12.192628 4.3484025 4.3963294 8.171487 -5.8933687 5.379544 5.385294 -1.0707203 -0.34284002 -1.1678092 3.271915 -8.7415495 8.497482 16.952553 3.8719523 -0.49514848 -5.782537 -1.2354256 3.5822344 9.090621 -0.6172138 2.5571468 -8.979419 -3.9661365 -1.324499 10.146463 -0.51510453 5.418565 0.79863554 -11.186447 0.2333966 -11.743467 -5.554713 6.289963 -8.914358 -12.662742 -0.7767179 -0.49641678 8.745472 -3.8849032 5.315814 11.184109 6.9297338 0.11184858 -8.831815 -0.81596327 8.716698 0.98608685 -14.030756 -9.282131 -3.6633115 -9.63686 -8.096438 -0.40023312 12.242935 1.2244537 6.174345 -7.1411905 -4.7156177 -3.0834646 4.4514337 9.574527 -3.341638 8.338279 2.600195 9.176876 3.7701542 -22.037529 -3.5546646 -0.85930973 -10.28519 -9.123723 -3.4507828 4.5567966 -7.1081963 -3.2811635 5.9612684 3.7874873 10.23225 5.499234 6.5243473 -4.470275 -0.6625717 12.492556 25.28936 12.046135 3.9822762 -1.8778392 8.279595 4.6788807 -9.120686 -12.307721 -3.1253796 8.11896 14.015081 -15.050085 -4.4821024 -6.4604497 20.586758 6.495255 1.9731114 -5.9769087 26.11124 -4.2334514 5.7049236 -19.522696 0.8033023 -8.242846 9.063398 6.9998226	Hermannioside A is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl residue at position 7 and a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 via glycosidic linkages. It has been isolated from Anthyllis hermanniae. It has a role as a plant metabolite. It is an alpha-L-rhamnoside, a quercetin O-glycoside and a trihydroxyflavone.
6305	-2.2488556 3.6254969 -1.758922 -1.1710247 1.0788338 -5.600645 -2.9439034 2.2103863 -2.9065874 0.44087857 2.4174752 -4.1339393 1.4884958 3.5597136 1.7265742 -1.2429891 0.90097785 1.3685008 -7.271044 4.4252844 -4.0508614 -2.394077 -0.65085137 -4.0805044 -0.27837667 -0.16369396 -0.71823156 3.2107787 -2.4396663 -3.2305846 -1.828853 -1.4069494 2.9401689 1.3098891 0.7760422 2.8960412 0.9956076 2.772899 -0.2800281 2.793791 -1.3740834 0.9369639 0.46007007 -1.9864897 -3.1806939 -1.0889531 3.1517808 0.030132052 -1.3951942 2.4919484 3.335437 1.1179491 1.2455835 2.0559163 -0.4871577 -1.9504926 -1.2787653 -3.14613 -2.919601 -1.2453445 -2.5167387 -0.5052258 1.7188903 2.237769 -2.9835505 3.2595625 -1.2587587 0.7450677 -0.84144664 1.5194665 0.07627115 3.7632203 -2.0605676 -0.6172266 -1.5818586 -0.0392581 -2.523051 2.4488487 2.1376777 6.372548 0.14912716 -1.0470514 0.81290156 1.7046647 -1.2303752 -0.93175364 2.2547064 -0.358716 3.1535244 -0.2710759 -0.8939238 -1.7412106 -1.143597 1.430856 -0.08678475 1.2006855 -0.9227109 -0.12656844 -6.0719213 -0.5485008 -0.9851541 -0.50005484 -3.7724776 -3.0042849 2.4095352 -1.1854656 1.9726286 -2.7119286 -0.07312336 0.63789 0.23193903 -4.900994 -3.7655573 -0.77642715 3.5224051 -3.213647 4.8112307 1.755801 1.7474232 4.916358 0.59239316 -0.5429544 -5.1326113 0.15225555 4.600079 -3.799664 3.3155034 4.3903003 0.881245 0.91884923 6.701649 0.017012767 -5.197716 2.0905037 5.746489 1.526638 -2.2011638 -4.3918324 3.333328 3.7994614 -2.2851555 0.3453145 0.7166699 4.1466975 8.263928 -5.165261 -1.1461953 1.3121504 -4.9042025 2.602862 5.3435283 -1.8628104 -9.019608 1.0006768 -0.8103605 0.50667226 4.5813894 0.52158195 1.7155836 -4.896051 -1.4880075 0.93645316 -1.804349 -4.435841 2.7299733 -4.627773 6.7483525 2.3577247 -1.0127605 -1.670529 -2.5334253 0.25463116 3.8121903 -1.4132441 1.9166789 -2.5150013 4.8812113 0.9712846 -4.136356 -4.010616 7.130724 -1.8920648 -3.5978796 -0.9367567 5.30665 0.54941493 -4.976162 1.620054 0.025407165 0.37836766 7.0244117 0.7719183 0.5541835 -3.0834558 -4.135988 0.8244331 2.3996463 0.18512043 -0.97548544 -2.5814924 -0.7808135 -6.912367 2.0486875 0.27944052 0.05671172 0.75614923 1.9781859 -0.81730473 5.0477185 2.8703923 -0.20341498 5.3968005 0.5527381 0.30217066 4.5435076 0.8374003 -3.579296 1.7988241 0.5056293 -2.2900932 -0.088136025 -2.8495512 -3.5550957 -0.71814716 -7.2934685 0.5402043 0.8135642 -1.7096381 0.009063423 -0.39673296 0.37536553 5.351213 0.31490898 -1.7028635 -1.0256904 -0.11167352 0.30550683 -0.12794207 0.79976916 -0.42950937 1.4672632 -3.1736743 -2.0664015 -0.35220054 0.022207027 -3.2156923 0.6721119 -0.11042593 -2.6952949 2.7473793 2.3315022 4.0806265 0.24359554 0.36421072 -4.4488897 0.66825515 3.781595 -5.6405535 1.537457 -2.5481107 -0.86558336 -2.7737145 -3.4887404 1.3678304 -3.1972227 -0.50985426 1.6069899 0.9557885 1.4033105 0.62044966 0.32796794 -0.40838063 1.1349258 6.3732934 7.1081934 -2.5831597 2.49331 2.2808557 -1.3348801 -2.4257617 -4.1237097 -5.2688127 -3.5469115 4.1572943 3.446636 -3.8228536 3.0280542 0.49057913 3.9204507 -1.5229679 4.062166 0.32861125 4.4801702 -2.8808398 0.41251427 -1.9342139 0.7568866 0.7015342 1.8765492 2.7656975	L-tryptophan is the L-enantiomer of tryptophan. It has a role as an antidepressant, a nutraceutical, a micronutrient, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tryptophan and a L-alpha-amino acid. It is a conjugate base of a L-tryptophanium. It is a conjugate acid of a L-tryptophanate. It is an enantiomer of a D-tryptophan. It is a tautomer of a L-tryptophan zwitterion.
185742	-0.5067378 2.8115485 -1.5664155 -2.5092149 0.095318094 -4.2068634 -0.9355232 2.247113 -1.5974694 1.0013299 2.235087 -3.930898 0.43105528 -2.7167554 -1.7574232 -2.2775884 -0.72298354 -0.9376257 -6.0024953 2.580122 -2.6426802 -2.8095002 -1.1585618 -3.160023 -0.97035724 1.0281531 0.7990594 1.0699143 -1.8079433 -3.7221775 -0.07916188 -1.2879875 1.0540183 3.6841516 1.7754608 2.055942 -1.8624227 2.6815016 1.7254666 3.136151 -2.2897975 1.0828289 -2.1306598 -1.275114 -3.8982084 0.39641017 -0.8281368 1.0352191 -2.1795378 2.590501 2.2465067 1.0269842 0.23615517 1.6262133 1.9230502 0.5061343 0.5525832 -0.010945108 -1.2049915 -2.3307838 0.0700489 -1.9381992 3.2141292 2.531816 -3.2399282 2.718453 2.7632952 1.7928555 -0.53795224 1.83793 1.682188 2.7091231 -4.0109615 -0.2934999 -2.3213677 -0.41131437 -2.2381606 0.33384377 0.6741181 4.375563 -3.3449566 -2.562356 -1.8546835 2.9252653 2.2194462 -2.4153674 -0.9033543 2.7387433 2.3103893 0.19409682 -1.6376576 0.18417293 -1.0555553 2.745296 -1.3317022 0.56638765 0.9448799 -1.8071506 -1.3927343 0.34323815 3.0845413 0.62408197 -1.7447493 -1.6040503 -0.19826385 -2.1140246 0.017316774 -0.35557634 -1.0658499 0.86552584 -0.82243574 -1.7322388 -3.128758 0.4243063 1.4258827 -0.7015889 1.6791546 1.7079678 1.3011022 2.3825738 0.5468815 -0.6401912 -3.219999 -0.91805077 0.6041958 -2.5014114 4.728733 3.7649505 -0.6011712 0.3774814 3.7599678 0.24796009 -2.2985766 3.457155 3.42095 -0.364927 -1.6090958 0.25659078 6.1043406 0.58737636 -0.103040844 -1.3216827 0.28459388 1.9647316 5.2526197 -4.2971787 -2.0334044 4.100789 -2.845544 0.42235252 1.8904618 0.035290033 -2.031697 0.49461105 0.07106378 1.5225602 4.251592 2.2460754 2.7721374 -1.5677934 -4.0186253 -0.85600257 -1.1988466 -2.1755872 1.8054806 -3.3892705 6.316696 2.410531 -2.1903398 -0.41151178 -0.72602975 1.6355119 2.3726487 -0.49651366 0.3025339 -1.0579554 5.877966 2.6314085 -2.7673461 -4.5587983 1.7652344 -1.6887143 -3.3424468 0.110647544 2.8752356 2.051912 -1.5386373 -0.76072663 2.3387682 1.2526453 4.0762405 2.7557254 1.6193485 -1.6876824 -2.0768666 1.13061 1.5880582 1.3024914 1.2470497 -1.519299 -4.040938 -1.4565048 0.5131087 1.9116004 -0.18716367 -0.8746619 1.8284736 1.0260205 1.7420523 1.8895364 0.54218215 0.7399234 -0.07249528 -0.4155891 1.9379574 1.2719141 -2.4815643 -0.012314592 3.1599584 0.39438403 -0.42982736 1.0571911 -2.5217977 2.3218505 -5.13599 0.64835113 -2.3030908 -0.12200153 -3.215592 2.439024 -0.35590804 2.8339908 -3.3842716 -1.4751118 0.73885703 1.6522318 2.6500032 -0.9606885 -0.84962976 -1.2864734 1.5176451 0.81117964 0.07615042 -0.37886038 0.13635196 -2.462835 -0.14663693 -0.90863645 -0.85038704 1.3340116 3.0247717 1.0449238 -1.0542159 1.9362137 -1.3220487 1.5563172 2.7507195 -3.9623852 1.2917787 0.10459323 0.25986218 -3.169019 0.15959209 -0.7281619 1.8855722 -0.2692068 2.2474499 2.3742344 2.728058 -1.7687385 -1.9537076 0.6471576 2.255345 1.5137037 2.8324318 0.24843907 -0.4447773 -0.7308835 -0.13087803 -0.24086052 -2.109367 -1.9360652 0.33993655 -0.030920766 3.3996058 -1.6247941 1.0177827 0.64137775 1.5071393 -1.4604353 5.081972 -2.5443532 2.327023 -2.0039408 0.15591083 -3.1393104 0.45681995 0.72698355 2.405144 2.2872198	O-ureido-D-serine is a serine derivative that is D-serine in which the hydroxyl hydrogen is replaced by a ureido group. It has a role as a metabolite. It is a member of ureas, a D-serine derivative and a D-alpha-amino acid. It is a tautomer of an O-ureido-D-serine zwitterion.
70678744	1.1534404 6.6664667 1.9124014 -9.212624 4.6492314 -7.278619 -1.7958448 10.781933 -10.097897 10.766549 7.7045603 -9.812111 4.2978253 -9.66374 -0.72260803 -9.121406 0.96245867 3.0625882 -13.48785 3.0759685 -11.622161 -10.575955 -5.3131504 -20.426996 -2.8682277 14.518437 4.866742 10.247649 -6.9709363 -14.209509 -3.2394207 -7.2071652 -1.5300663 13.257963 7.4882884 7.818679 -6.991833 21.635447 0.40100855 13.907626 -5.4442205 -13.070337 -1.6760665 -2.4777408 -14.665975 4.550532 -1.759579 2.669481 -5.896096 9.1692505 8.251947 2.5258229 9.319817 10.270496 8.69499 -6.651633 5.9254904 -1.5052567 -0.6008036 -5.990125 -2.89912 -7.9703846 7.999046 12.226189 2.403736 1.9268254 3.3631485 -1.2718257 3.5813622 -0.9805189 1.7192104 1.8165979 -11.55055 6.528292 -5.9208655 -3.8560696 -2.0656843 3.2613544 7.684752 3.2631917 -10.28273 -6.5690985 -4.4359164 9.723666 6.3122177 -1.7651005 3.103816 9.3419695 14.334088 -3.4656615 2.5542636 11.504183 3.0038714 4.0560184 -3.2501693 -0.79658663 3.989196 -4.6859493 6.4310923 8.161367 5.3282223 4.9707036 -7.642345 -1.7266202 -7.943406 3.400174 1.8292992 -1.0232447 3.7244544 14.98328 -12.373264 3.6078286 -14.253506 -1.9073021 -0.23922114 -1.1268291 -1.7324332 6.159304 0.60630405 15.2459135 14.360439 1.9803152 -8.572834 -3.4841888 5.7800984 -19.405437 13.801462 12.730558 2.1822484 13.268178 19.136387 -10.819334 -8.732185 11.828356 9.548013 -2.6068132 2.7373214 -0.44293034 23.076818 0.8084408 -8.136966 1.0778108 2.558187 9.625831 13.128704 -19.42003 -5.030388 15.744853 -13.280812 3.0755787 4.577832 -2.447697 -7.435971 4.2860055 -6.9768853 -0.18961936 13.975927 11.061729 19.397068 -3.7369955 -18.073147 1.7664838 -11.878266 -9.114437 10.985955 -4.207366 11.688936 14.958251 -11.001027 7.8546076 4.482366 8.697064 0.46203575 3.058103 0.18838564 -5.3596206 21.110533 11.198682 -20.483925 -16.624435 7.795994 0.17273907 -9.371528 3.5876923 11.038774 7.144227 -6.4834337 5.528308 3.9355805 9.5056925 9.453785 18.44786 -2.9915848 -0.7148371 -4.5614753 1.2051638 5.046798 10.237366 4.9308753 0.68407494 -10.736838 -7.1208286 6.9877844 8.405154 -1.0321153 -10.952238 3.9993353 4.65332 -0.9258237 5.522035 -5.102788 5.76848 9.558791 -10.700698 7.792254 -0.9526585 -13.813241 -2.5576859 9.320968 -1.9110107 -2.195162 9.405074 -8.938974 8.965466 -22.202137 0.44475663 -1.4864035 3.1429772 -6.141041 4.2044554 -0.20128967 3.7370377 -11.836315 -8.035548 3.9161549 7.069411 11.4237385 -0.86351603 -1.835109 2.1899223 2.394782 1.2539059 1.8162847 -2.1351185 2.0205953 -1.9270492 6.571103 -3.2394326 -7.8648286 10.127993 12.6826515 -0.21844234 0.89617103 5.0193048 -3.3042536 -5.8317213 12.64705 -11.41568 -4.795887 -8.709296 7.1711707 -11.423749 -0.5137198 -4.314507 8.113926 1.8799951 7.276969 -2.6360717 13.896042 -3.985465 -8.41889 0.4236091 10.293384 5.517938 8.626749 7.1595182 -6.5732703 -5.426192 5.6489344 -5.8295727 -10.363699 -1.9331837 -3.5050762 -4.2327304 14.293991 2.8455174 4.4750495 -0.6775262 8.989312 4.300159 16.829983 0.25382397 7.6191516 -0.48037592 5.196299 -11.971905 9.905774 4.864343 11.547323 6.0145226	IC202A is a N-oxide isolated from Streptoalloteichus sp.1454-19. It is a siderophore which exhibits immunosuppressive activity on a mixed lymphocyte culture reaction (MLCR). It has a role as a metabolite, an antimicrobial agent, an immunosuppressive agent and a siderophore. It is a hydroxamic acid, a N-oxide and a primary amino compound.
442503	-2.5430808 2.6673098 -2.5880618 0.557224 -0.8842505 -2.092156 -4.205154 -0.19983059 0.15523957 0.7610522 1.5044968 -3.572058 0.38657552 8.139706 1.8314813 0.33350202 2.3228314 1.8404241 -5.648725 2.2278247 -2.5658493 -0.5707723 -0.030053735 -2.3563697 -1.7101573 0.97205013 -1.6593981 5.276644 -1.6465982 -1.5646318 0.9080833 -0.6935234 3.1433907 3.3958473 1.8356533 1.0887367 0.34738675 0.5801751 -1.03403 -1.5371606 -0.28912616 1.2648792 -0.39975986 -2.8655612 -0.3380746 -4.018809 3.022641 -1.8207135 2.0308304 1.184491 2.083522 -2.571556 3.065853 1.8103832 -0.31906778 1.283071 -1.7862716 -1.9094495 -2.8915353 -0.66297954 -1.9268521 -0.13675332 -1.3867052 3.1793928 -0.6593055 -1.7064338 0.79752755 2.4889503 0.24636711 0.34426087 -0.4250487 2.0653155 -1.935367 -1.6223581 0.4934826 -1.4944419 -5.4826035 4.814214 4.8143377 4.7283163 0.5283378 -2.0078132 1.3108783 2.5834792 0.42944515 -0.9524455 1.2797041 -2.3070617 6.2812357 -3.0322177 -2.7900589 -1.8752661 0.10024187 -0.22314872 -0.97296804 2.7617376 -0.16508004 1.8274544 -0.5180623 -1.3024988 -0.6102846 -4.5454726 -4.092423 -1.808082 3.4418166 0.9300977 0.039974272 -3.9128723 -0.12948142 3.0179245 -2.579234 -2.5542474 -2.2336214 -2.2913196 4.8393664 -2.0699673 2.529866 0.45305023 3.1886663 2.9231818 2.1744506 -0.32045943 -4.032257 -0.7281244 5.272434 -6.1491346 6.644065 2.0938165 -0.19791004 3.6659765 2.495535 -0.34759188 -5.3839793 1.5512688 7.6364403 2.865848 1.5395731 -0.5697427 3.0698657 5.856295 -1.921884 -1.2529719 -0.73528636 3.1268876 3.7646556 -3.6449313 -1.1906857 1.3243674 -4.789748 0.773918 2.799972 -0.43285134 -9.148929 0.3109529 -1.3741693 -0.27615035 4.2620983 -0.19501978 1.7958888 -4.9275074 -2.153093 2.2170022 -4.7421494 -1.5980322 2.1157458 -3.585841 5.135224 3.2134898 -1.6802386 -2.460313 -1.3827552 0.7499157 3.8856769 -1.6466142 0.8672766 -2.7814329 0.8081075 3.5818336 -0.95459044 1.2658715 1.4316915 -0.3693436 -2.8293884 -3.0717838 4.1556334 -4.054861 -3.0055635 2.7513726 0.8631944 1.0608425 4.6771426 1.3647708 1.8598821 -0.7930567 -2.2262793 -0.18902248 0.5446681 -2.6991243 0.14363725 -0.64327127 2.9463007 -3.881793 2.4480696 2.753349 0.051462304 3.200808 -0.57554454 -0.7099765 2.8405762 2.5660427 1.4226506 2.9882593 1.8362902 0.7318479 3.128247 1.3679625 0.83683354 1.6774061 -1.8158369 -0.11005977 3.0132685 -6.814313 -2.6722262 -1.48785 -3.9819458 -2.8230898 2.9443214 -3.3122811 -0.33916792 -3.4473448 -0.37678543 3.4155037 1.6367382 -1.6845174 0.37944415 1.7824312 -0.17571521 0.5222163 1.3705578 -0.61876434 0.48983383 -4.225791 -3.1962118 -0.06317572 0.106769726 -1.3125027 4.06745 1.072016 -0.08522777 -0.6211966 2.9551094 2.915199 1.5035982 1.1413594 -2.2700074 1.3003628 2.840065 -4.312199 -0.09391953 -1.9659014 -1.9249165 -1.8485355 -4.750821 1.9550095 -4.7147927 -0.77584374 -1.8928521 -0.0010988154 1.3234683 2.8368723 0.6923252 -2.295648 0.65755063 5.375239 4.50742 -4.2266097 2.1858041 2.079754 -1.089843 -2.4082496 -6.3335395 -3.7694929 -4.1645036 3.7293847 4.083422 -4.4491377 0.5227946 -0.4788705 3.7500741 -0.29057464 0.96797216 0.20062606 5.0780444 -2.09823 0.4394557 -1.9661222 0.88374776 -1.4952986 0.520007 2.623557	Acanthicifoline is a 2,7-naphthyridine derivative that is 1,4-dihydro-2,7-naphthyridin-3(2H)-one which is substituted at positions 1 and 5 by methyl and methoxy groups, respectively. It derives from a hydride of a 2,7-naphthyridine.
91847698	-9.200363 16.296059 9.711392 -2.6001039 1.7860789 -50.004547 6.6013923 -0.81929475 29.71124 12.333854 0.41816595 -11.983499 -22.544483 11.576454 12.536454 -7.758509 13.088631 -23.842537 -58.285194 28.371824 -14.664863 -40.040874 -29.55789 -13.638802 -21.23598 4.804451 9.070839 16.132301 3.484425 -17.2363 6.6195617 -6.0793924 7.9222536 22.890366 40.84278 2.3272505 -13.2691765 26.773802 7.7966547 1.4064037 -26.091475 12.461511 -4.0894694 2.8806546 -8.85974 -0.58882296 -2.1821904 18.79763 -3.499716 53.695972 19.601368 -8.1252165 26.486668 6.526054 40.247295 -0.7765223 -9.087068 26.22152 -9.209882 -6.8965406 12.942106 -18.16927 4.6695967 13.484913 -17.639244 1.8746513 13.622909 9.12838 -0.9075217 -17.925419 2.7210577 11.917177 -29.925304 10.123098 -1.5611895 -16.796846 -45.504654 26.96995 -1.0722575 6.344261 -27.152824 -19.283937 -15.340145 8.398866 15.897936 -7.8026505 22.521517 7.4173017 22.252037 -7.855276 -4.306958 1.1736315 -0.14170487 12.859194 -6.3040032 -11.338871 23.650452 6.320913 -0.5009892 -9.431212 25.628048 -1.8805232 -35.893913 -2.3637123 21.259134 8.967515 -5.6179776 1.8807697 4.5919695 15.948114 -20.069782 14.982191 6.977962 -4.180415 36.839363 -24.438639 -10.271237 15.331048 25.663445 21.44245 22.85174 8.723169 -27.921242 -9.644327 19.461788 -49.39183 43.625706 21.865358 -30.526808 22.334625 1.2213093 13.34718 -34.911648 44.983315 53.140923 10.290661 11.447903 -8.965302 44.048912 35.392532 -19.83115 -1.4988462 8.362652 13.46138 57.02349 -23.493435 -18.87524 43.270214 -32.487003 4.6652713 20.651644 10.733118 -25.662828 11.90707 1.7004989 12.851086 46.962685 26.634274 52.491024 -11.235644 -49.402905 1.2837651 -24.670805 -2.5312319 15.848179 -7.760916 69.77894 21.4556 -30.84904 0.76236767 20.519308 28.730717 22.468672 -4.9398675 -8.415535 -0.47225994 37.565956 35.966682 -9.465815 -7.4694676 -25.77265 5.776402 -25.117542 2.0870361 3.2619069 -8.0635605 5.404858 -19.651268 9.563768 -1.4712293 18.5538 13.293456 7.497835 16.168062 2.2397182 18.230543 5.487313 3.158075 6.246095 6.591306 -0.30720332 -5.6927204 13.5905 35.05631 12.175971 -3.0534117 -3.5564914 1.5920147 -1.4635549 19.699364 4.9220643 -7.4285984 -17.759224 -9.677956 -12.260615 22.774181 -7.5718665 -0.77403986 13.303279 -13.502527 -4.8361344 1.6883943 -4.834972 24.84969 -11.662531 -22.668024 -24.649626 10.323852 9.17598 15.24352 -1.455225 6.2738295 4.4040885 1.9076524 -4.7615466 5.036506 25.798422 -2.7149196 -36.267567 -16.153162 -5.9629464 -1.2291108 -0.053248286 -8.948964 20.610388 5.2283044 4.778623 -18.152805 -7.983184 -4.422119 9.637248 9.076557 -14.979475 14.240568 14.247781 20.451563 1.1891028 -36.81219 -15.444651 8.488709 -16.020962 -17.907726 5.7439623 -4.8108654 5.3723116 -10.334117 17.439379 16.696627 27.670595 -7.675052 2.705724 1.3685421 5.397629 4.1361895 38.3236 34.823357 -5.6475515 -17.207949 19.924576 17.838339 -1.250526 -5.210196 7.6231523 1.6562495 25.594418 -23.577566 -13.762475 -8.314014 30.935896 8.05932 17.174177 -17.1173 44.824825 -5.0083246 11.5587435 -40.783955 -7.749697 -8.617911 22.47769 10.868174	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-GlcpNAc is a branched amino hexasaccharide comprising a linear trisaccharide of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->3) and (1->4), to the galactose residue of which is also linked (1->6) a linear N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl string. It is an amino hexasaccharide and a glucosamine oligosaccharide.
83797	0.11788742 0.74137473 0.029534128 -1.4875042 -2.4237945 -0.004029155 -0.86861223 1.3533665 -1.6143572 2.9105332 1.6802282 -0.51761127 1.4388267 0.48052526 0.102722816 -0.6664011 2.5336852 -1.0360073 -1.5873129 0.5983215 -0.91683435 -1.0554842 -1.5858177 -2.1491258 -1.3755763 -0.919425 0.96626216 2.8913789 -1.160802 -1.3392305 -0.57981944 -1.1822728 -0.8674065 0.97911114 1.8428676 1.0257511 -0.4718911 2.4957433 0.046444535 1.4655046 0.16707847 -0.94643015 0.71468127 0.080653384 -0.6701408 -0.35293627 -0.0038944632 -0.29367757 -0.90275836 1.4436576 1.9863281 -0.45670766 1.5434855 2.0605567 1.0079694 0.7788753 -0.26752064 0.80479753 0.26330298 -0.308637 0.09559809 -1.000636 -0.47760433 3.2389371 -0.63683933 0.9728299 0.91968226 -0.9155375 1.7887378 -0.34610772 1.5722587 0.8945475 -1.6041012 0.462735 -0.60935146 -0.12076839 -2.4020786 1.4614371 1.303406 1.3317589 -1.8172101 -0.2714536 0.04674355 1.7271351 1.5021784 -0.66901624 -0.79169726 -0.07088336 1.7233899 -0.44883478 -1.013314 2.1788259 0.8770105 1.7438844 -0.72059715 -0.4199962 0.64312047 -1.2333618 -0.2541168 -0.11539595 1.5091381 -0.57524055 -1.474426 -0.8571451 -2.2196255 0.3132014 -0.41991246 -0.8781043 0.8196208 1.0779482 -0.2699639 -0.75014865 -2.9748993 -0.23736942 -1.548864 -0.38825664 -1.1533216 0.4262645 1.0492582 1.8381411 0.45607403 0.42724568 0.5451039 -0.64394987 0.65881974 -2.0899165 1.0599265 0.73316866 -0.40537965 0.41433463 1.2902118 -1.5621828 -2.9149818 1.4097193 1.0804509 -0.38355002 -0.14538346 0.19621964 3.9377153 1.308443 -1.2262584 -0.30479413 -0.45667905 1.7319368 2.160575 -3.3579764 -0.68317705 1.8121444 -2.1492143 0.74619424 -1.2433817 -0.17676015 -2.8487957 1.4457543 1.653012 -0.5532325 -0.11992863 2.6549091 3.1125486 -0.9711232 -2.350732 1.4054809 -0.057774663 -1.8840759 -0.14413023 0.11097939 0.6345954 2.0919938 -1.0995092 1.1215458 -0.23569295 1.308397 -0.38531643 -0.28377542 -0.16431066 -0.49749947 3.2684577 1.4544016 -0.48547968 -0.6347908 1.2613075 -0.07255238 -0.8656016 0.635659 1.9781396 -0.181905 -3.4283986 0.14771028 0.24121681 0.44509247 2.2947683 2.1583426 0.6080598 -0.6387859 -0.10570468 1.1188673 2.3704052 0.637748 1.5534863 0.8438196 -1.7727743 -0.76140195 1.3094193 1.0899915 -1.2999752 -1.4830682 0.77463186 -1.1243002 0.3444425 0.5950769 -0.17767504 0.91154504 0.6094812 -1.6569116 1.4469947 -0.60752296 -0.36136064 -1.9374002 1.6914681 0.4003312 -0.041428134 3.8203087 -1.3160743 1.796619 -3.6188548 1.892421 -0.6757884 0.75571656 -1.5656633 0.55808413 0.53479135 -0.29480606 0.4553569 -2.2126632 1.2278546 0.29262036 1.260045 -0.89944094 -1.4236014 -1.4641191 0.6575125 0.83224034 1.4275178 -1.5492834 -0.28424534 -0.08682935 -0.087774575 -0.27612913 -1.329641 0.9824444 1.1410714 1.0688459 0.08934497 -0.43027508 0.8351019 -0.89579105 1.8639411 -1.3030566 -0.5676828 -1.179248 0.4181609 -1.3592689 -1.0860523 -2.2977297 -1.1618791 1.007253 1.6458081 0.28450677 1.5224591 -0.2704965 -2.0590012 -0.39394903 0.9373555 1.9389858 -0.071704365 -0.3343587 0.042729914 1.7754068 0.9149449 -1.4923576 -4.086993 0.7724539 -1.6023197 0.17428991 0.6320337 -0.92877203 -0.34972328 -0.8954711 1.7683157 0.95079935 2.1988611 0.3949527 1.7785702 0.6443969 0.3483419 -0.97397953 0.85721326 0.36876935 0.35976738 1.6715566	4-penten-2-one is a methyl ketone that is pent-1-ene substituted by an oxo group at position 4. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.
441694	-4.849351 2.0019987 -0.5837747 -2.8004606 -0.2135263 -8.863333 -7.3626914 -1.3116697 -0.6902494 0.49844587 11.251206 -11.064849 1.2442328 17.660912 10.871594 1.6636773 6.448145 0.028049126 -15.303095 7.972806 -2.5055547 -6.012072 4.4313188 -7.1750283 0.6353846 -0.26438725 -1.9585141 11.6195755 -2.7484765 -1.2895646 2.1695385 -0.8013649 5.8485894 5.5822067 -0.090351515 4.9018025 -1.019109 2.5982487 1.9394449 -3.6944807 -1.3128515 2.7779574 -3.0737169 -9.915664 6.3754373 -5.773861 9.436694 -7.6951427 4.793927 9.066634 7.249077 -1.9792738 4.275025 4.999951 -0.6390564 4.052102 -7.721446 -3.1436074 -4.36062 -2.904932 -5.497924 -4.508895 -4.766813 4.8640184 0.9879997 -5.2448487 2.0226395 1.336008 -0.80560666 5.5001993 5.2212157 -1.9245627 -0.9738128 2.1707582 -3.9761202 -4.136591 -10.035351 14.172105 10.243527 9.27999 0.31185085 -5.994528 -1.2028327 -0.41109782 2.764587 -1.7518159 -3.4227889 -5.5526285 14.395788 -4.3082404 -2.659865 -7.944918 1.1418649 -0.86347127 5.221324 2.8601413 3.3600922 1.135498 -3.4893713 0.5826262 1.8079678 -10.234555 -9.45167 -3.8977225 5.0037937 2.851319 -0.45828235 -7.5799603 3.9192126 -1.1458724 -5.9716554 -2.322829 -5.0856824 -0.6915555 9.844402 -4.4345326 1.3376648 -0.75310946 2.8174353 6.587432 6.9257464 -0.05922011 -4.9510055 -1.5389466 9.868487 -9.879343 6.5167613 6.568325 -8.318172 1.8692522 1.9490144 1.5916679 -10.695823 -0.0786877 12.941263 7.7098384 -2.3497121 -4.6034403 5.450201 9.4217005 -6.23049 -2.4790006 -4.438663 3.7293015 12.207507 -10.027038 -2.0576346 -0.64058405 -6.5918694 2.7790146 9.976918 -2.6543956 -17.300217 4.414203 -3.883131 6.818083 8.078188 0.81471646 0.6321391 -9.571374 -5.5324345 1.0487458 -1.1860635 -2.9779294 12.774834 -4.866314 11.752013 6.856222 -2.1673834 -4.8589296 1.8078313 3.7057383 7.205063 -3.173554 3.5206897 -0.9421048 5.510215 2.9094226 -5.613582 2.5304852 3.9480965 -1.9977866 -9.7078085 -5.0033593 5.7624993 -3.887662 -7.198822 4.3712096 0.12846628 2.9249172 2.9375517 -2.1802003 2.5463617 0.20207608 -7.2695785 -0.7451454 3.8189626 -4.993994 -0.6954288 -2.6368608 4.376744 -7.247601 4.0696597 2.029027 -0.7983321 -0.87711054 -3.724185 -0.24946505 5.3357887 3.1176252 -3.6091256 7.180421 -0.3366394 -1.1130737 4.6811237 0.6777943 -1.1164707 7.713784 0.23858446 -3.69378 4.6009955 -9.364456 -5.9078994 -0.60196865 -6.343013 -2.490528 9.173468 -3.7526314 1.3978487 -6.355358 5.1994104 11.49642 1.8895514 -3.565685 -4.1467695 0.27092865 -3.7561572 1.486958 -0.8183057 -2.74881 0.9780817 -6.414319 -4.2890124 -0.56555974 2.608188 -0.928419 3.48347 -1.60163 -1.9686193 1.7280644 -1.9590718 6.109805 7.002719 1.8931599 -4.3889666 -1.0953588 1.3091115 -7.155559 2.42899 -6.040357 -1.5931628 -7.0169697 -5.6581483 5.3587217 -7.952892 0.98448706 -2.0959444 1.675598 -0.5846259 6.0380554 4.0214515 -5.6248846 -0.22348817 12.658595 10.996188 -3.2662995 5.76897 6.9495673 5.2107244 -0.46838495 -11.0982275 -7.7227554 -8.387051 7.866876 8.822386 -6.079414 6.556118 -0.97959954 7.4449096 0.50993466 0.3576793 1.4646004 8.947058 -3.5617187 3.623339 -4.492707 1.190736 -3.504359 3.2864454 5.9950604	Hirsutidin is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 2. It has a role as a plant metabolite.
53239695	-10.5655155 54.581165 31.805689 -0.10746002 7.0115724 -135.95876 13.281079 -2.7357354 84.97137 25.18867 -7.8190403 -36.064407 -68.933334 56.535187 37.58883 -21.072536 35.899574 -53.626923 -166.40707 78.51249 -37.781403 -92.977196 -73.17638 -32.71288 -67.16834 18.07178 11.456194 39.346363 11.58548 -34.22718 13.712647 -8.304757 21.165361 57.605133 120.31423 -6.720232 -33.5717 68.1497 13.033153 -3.1514862 -80.65316 21.436674 -16.152016 8.993558 -17.460756 3.575833 -7.4580617 46.69108 -5.6323037 140.92908 45.163483 -21.010832 65.18051 4.1734705 100.374306 3.4997787 -28.347599 60.48226 -27.377018 -12.595189 24.261261 -51.378727 -0.70765024 38.72567 -35.4934 -7.5930076 22.753664 29.083115 -8.061272 -55.789787 2.8703022 31.76769 -54.865105 34.62259 5.951998 -43.441864 -108.41658 81.83909 -12.450012 15.105098 -51.905914 -46.825584 -31.609951 15.604837 32.81638 -8.387125 64.20123 19.293678 48.53029 -27.24681 -4.166282 -7.052341 -4.553791 12.03896 -7.009174 -40.533848 54.64055 23.262814 1.9604995 -24.007032 61.97998 -3.6795075 -90.94428 -1.1158214 64.44054 33.653393 1.4381478 13.563837 13.1505165 25.063084 -44.141033 45.90705 36.093494 -17.44487 100.05327 -63.01307 -34.019234 28.356571 72.18186 52.233364 68.31322 23.28057 -84.1809 -23.42739 37.485374 -135.45923 101.7053 49.880753 -84.78862 50.308167 -3.6593628 20.787062 -71.706825 103.279755 146.1821 35.87478 41.446518 -22.307526 90.47208 90.20645 -60.8762 2.9568312 29.87733 24.067072 149.4844 -41.953472 -54.68119 105.40581 -84.58583 19.558851 67.45514 28.876162 -60.477215 20.768318 -5.621024 48.59835 122.53907 67.96596 127.99854 -27.147963 -117.70906 8.545895 -53.56748 -1.1335822 40.19781 -15.550914 194.05106 45.59939 -64.46417 -2.1686738 52.870266 72.69265 53.73125 -22.996872 -21.00657 10.110012 78.14147 74.259155 -16.846512 -6.82939 -76.57694 18.042648 -65.68478 -2.2167542 8.603033 -27.912924 29.033432 -60.387295 21.215326 -10.779033 40.253624 36.294765 12.462939 49.211857 4.8163714 53.59027 7.9890375 4.852313 12.0443735 15.402865 11.97111 -6.972295 38.169556 88.979805 41.19631 -7.7612495 -24.74679 3.8558235 -5.0469403 58.671997 14.651152 -17.504145 -57.95165 -30.207785 -38.81116 53.925343 -11.976368 4.2838006 32.983025 -48.174583 -19.391035 -16.95256 4.0733614 62.944786 -24.453276 -70.19497 -67.0827 15.154766 38.727604 26.857498 4.740826 17.701445 26.41199 14.687814 -18.95221 6.904066 82.055374 -4.2510552 -92.630486 -40.7438 -27.156532 -16.732504 -4.6255436 -10.731626 59.84426 19.82895 8.030069 -50.459328 -14.167859 -13.922445 19.53554 21.109375 -46.43277 36.496067 51.553875 61.05678 -3.8363206 -103.154724 -48.97246 26.81269 -53.83089 -42.093002 21.975424 -5.0242534 15.239282 -32.528496 50.033993 31.726122 60.940926 -9.578912 6.9216766 7.676933 3.3588924 1.2605022 106.78765 100.49341 -6.040532 -48.07503 48.141632 41.27816 13.1734495 -27.433327 8.450016 -1.7322088 67.09091 -59.41477 -42.385017 -32.879356 82.123436 24.217167 22.133724 -33.93111 116.40115 -5.828601 34.15628 -91.053635 -14.569911 -28.319775 54.19119 24.353333	Beta-Glcp-(1->6)-{beta-Glcp-(1->6)-{[beta-Glcp-(1->3)]5}-[beta-Glcp-(1->3)]5}-[beta-Glcp-(1->3)]4-beta-Glcp is a beta-D-glucan consisting of [3)-beta-D-Glcp-(1->]15 in which the fifth and tenth glucosides from the reducing end are substituted at position 6 by beta-D-glucoside residues.
53479704	7.980551 17.434036 4.646606 -13.571407 2.477854 -13.581257 -10.285208 9.614374 -14.270924 12.501153 20.880283 -14.805945 6.4793735 -1.9662676 -0.6987719 -8.075983 5.4450493 15.09252 -25.479761 3.070033 -7.5950065 -5.204414 -0.14120916 -24.147768 -10.555434 13.865338 0.94261974 23.799978 -12.947684 -13.398442 1.6468102 -11.123397 -6.0553255 11.756683 24.667118 13.639045 -6.3275275 27.707191 -2.9035203 12.186137 -1.5935918 -18.75357 -5.0709105 -7.751483 -23.170967 2.7122526 -2.5385842 7.086253 -4.3302674 12.23113 19.179993 9.799112 15.057167 12.759537 10.260124 -16.457836 -0.047882438 -1.4898335 -1.6353173 -10.776778 -2.5759492 -22.248709 2.5077524 29.270164 9.428769 2.5868626 2.6582665 -2.794652 12.614377 -10.500388 4.131022 -1.8017298 -12.905982 10.603781 -4.135737 5.335391 -7.9093833 18.243633 7.42124 6.3259387 -12.88824 -1.055365 2.4471397 19.004091 4.238885 -0.5384802 5.253712 5.6429534 28.534325 -18.091545 4.688366 10.587812 16.65036 -4.6130204 -4.49445 -3.0554383 5.0217013 -1.5087925 11.83333 13.866188 13.210547 8.981118 -12.298171 -2.2204983 -20.37456 10.320766 3.7277613 -0.13990997 9.945592 21.597162 -11.769765 6.5324197 -23.20293 -6.2128115 2.4670782 2.8279989 -11.862611 11.125656 14.961847 19.860126 29.642813 4.6400623 -7.982112 0.5982641 15.950625 -40.48193 22.42372 29.417341 -2.9855494 22.613358 25.544357 -16.591354 -10.607981 11.297389 20.7222 -7.3514457 10.265042 5.2362638 30.037748 7.1905727 -11.201132 0.8191987 2.5121832 10.868416 24.822515 -35.74686 -9.917346 28.259838 -22.355005 1.2271801 5.640462 -0.35078096 -20.026203 5.156769 -10.425945 8.84834 10.61535 25.146553 35.58836 -6.3475804 -25.507584 8.091761 -12.567329 -14.3730345 20.068909 1.0032446 13.187197 22.653027 -12.043447 15.118046 8.672814 19.063515 -1.2106097 3.9950898 -3.8618832 -0.67730904 32.17744 9.661613 -21.479452 -20.966236 1.5059701 4.8816557 -10.368974 0.37808165 17.817102 9.121192 -4.5099216 -1.0667589 11.403828 16.78295 5.634047 29.20363 -0.9997375 -3.4785385 1.4599662 7.8678503 8.839758 12.875854 10.364293 5.262524 -12.292774 -0.54883295 8.873904 6.1547966 8.092155 -13.0451565 1.3339691 -4.280754 3.1968508 0.95521384 -10.447575 1.0958884 13.342777 -21.291552 2.7053125 -3.2326102 -6.72068 -8.43785 20.610313 -7.6060386 -9.279102 16.730787 -13.739959 11.02342 -40.628128 6.3241773 -16.56418 -1.2737681 -12.507736 13.621178 7.173311 6.7740464 -9.096131 -12.741026 4.1673875 2.7074609 28.423615 -3.634346 -14.698917 -6.008965 -3.0299165 -3.737549 6.8937564 -6.5987234 5.4563527 8.008128 0.3454429 -3.1156027 -7.371032 23.224129 16.926012 0.15604882 -1.9292364 2.5208066 7.1592026 -8.201238 16.872074 -16.591232 -17.013277 -10.392091 7.7079396 -12.489826 -4.468655 -10.800374 13.688175 -0.26934677 7.8578587 -10.983496 17.76375 -8.2001705 -12.6319685 -4.9611254 3.9296021 2.1281133 2.508507 30.965616 -6.934082 -8.887072 17.408524 -8.619127 -10.722114 2.8354447 -9.910183 -1.6947817 19.418032 11.579852 5.008704 -9.222965 14.900592 13.086477 15.535373 3.3909984 13.824151 -2.864682 11.700636 -10.369281 7.4767036 1.8044639 5.3256974 9.945244	1-(6Z,9Z,12Z,15Z)-octadecatetraenoyl-2(15Z)-tetracosenoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as (6Z,9Z,12Z,15Z)-octadecatetraenoyl and (15Z)-tetracosenoyl respectively. It has a role as a metabolite.
5283823	6.4228187 5.6569247 -1.6054156 -3.429768 -4.4412456 -7.688388 -4.2681093 0.38934827 2.0595276 9.296949 5.735648 -7.8496013 -2.1539958 9.504089 1.0971744 1.1794685 9.860154 -3.413255 -11.366679 6.9448028 -8.345325 -9.601378 -8.974363 -3.042824 -10.467501 3.6900947 2.6614344 16.25728 -0.9890236 -6.9848156 1.1532404 2.5060103 -1.366091 7.670364 12.701007 0.3463219 -2.5058231 5.59326 -5.4941616 1.5891781 -7.4126368 1.1327423 9.8727865 -0.15892923 -3.488491 -1.8035533 3.4217994 -0.5481094 -1.9547827 7.468159 5.3715243 -4.214864 6.466979 -1.2742558 4.084374 5.542859 0.857085 7.3543215 -1.292625 -0.6994042 6.555589 -8.942467 -1.7178671 12.155232 -4.9253616 -2.7654486 3.4757361 5.1984806 3.2756839 -5.6187296 -4.7814603 4.123322 -7.1442533 0.207023 4.0621405 -6.668285 -4.273882 8.947498 3.6936219 3.9453907 -4.5460725 -3.1158156 -1.613467 8.16602 3.2407365 -8.339479 5.7411 -3.2111254 12.495032 -5.3435884 4.6290984 -1.4699063 -2.402801 2.6032472 -2.864459 5.0586033 -0.5534862 0.4244532 -3.6081195 -2.8436394 2.3179636 -7.910122 -10.02843 -0.115051754 6.3188252 5.2843757 -9.547631 -6.3279357 -6.450583 9.124134 -9.4682 2.167333 5.8226438 -0.34359688 7.1429205 -7.0741696 -0.41087234 1.3652191 6.4007735 8.235393 4.3756175 3.275178 -5.5293455 -2.9543478 6.2263 -11.889983 10.763442 5.5466614 -7.031957 7.6487293 4.3744287 2.0168545 -10.882269 2.765928 8.849148 1.626106 6.723162 4.0262346 10.96404 7.689617 -7.433044 1.8951409 1.5598698 5.4335656 2.617119 -5.88593 -7.6668034 7.476986 -6.431591 1.4745115 -2.5100126 -1.5035443 -7.6495585 2.1831074 4.9306774 -2.1894598 8.914106 5.9508696 8.720839 -3.5602386 -10.467225 1.6753247 -7.482885 -4.7618103 -11.812144 -3.5906153 11.402533 3.4595697 -6.471292 -2.377031 -0.9551494 4.9260626 2.0167458 2.1712453 -3.3304045 -3.064419 3.3516688 11.123279 -3.720397 0.91662675 -2.5076823 5.69525 -7.9936438 1.3784589 6.456553 0.9906475 -0.28401673 -2.693263 3.7431152 4.3779593 8.458978 8.92625 5.3105493 -7.342989 2.2992206 4.152976 6.9950485 2.140587 3.6389253 4.0839176 3.528291 2.4068866 7.0648785 8.241781 5.179586 4.914516 3.3011405 -0.29614103 2.1949914 6.7849517 1.2894553 -1.8097258 -6.9535 -6.7762637 1.8966941 3.4726613 0.5558357 -5.045235 0.19928847 -0.6508496 3.9461865 -5.6314516 -4.865426 2.696585 -0.77528125 -7.306915 -6.436023 2.4224312 -1.3941134 6.7679477 0.18060702 -1.7394928 3.188704 0.15874887 2.0508559 3.7266455 6.5071974 0.88187045 -1.63351 -8.566283 -6.6190166 -1.20457 -3.7085645 2.921727 -3.7485023 -0.955336 -1.8322905 4.59174 -3.1676848 -5.8136964 5.5050836 0.7369718 -3.7722325 4.4071226 0.79424256 8.435006 6.653143 -5.554254 -0.8645334 3.1783998 -6.2071037 0.5503557 -4.3442073 0.54385805 -4.110696 -2.9284968 2.80714 -3.7469213 6.744001 -1.7924111 -3.1580212 -1.5389402 -2.9429247 4.908896 9.986461 0.6281427 -1.7542586 -3.8483021 -2.1597688 -6.708427 -8.031546 -3.604342 2.8374877 -0.08894031 1.5214248 -9.294658 -12.297018 -3.293665 11.231628 3.9220247 3.02869 -3.1714149 13.901866 -1.1925857 -4.389622 -13.142856 1.227544 -3.0288627 3.7177408 5.3379908	3beta,6beta-dihydroxy-5beta-cholan-24-oic acid is a dihydroxy-5beta-cholanic acid with hydroxy groups located at positions 3beta and 6beta. It has a role as a metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid, a 3beta-hydroxy steroid and a 6beta-hydroxy steroid.
16126797	-2.271558 5.7742147 0.7942738 -4.551821 -3.562118 -8.609427 -1.764646 1.4628274 -1.1005894 0.8671829 4.190049 -5.7942734 -2.0418441 0.41186 -0.20082545 -0.6522911 -0.55779445 -2.0948222 -9.134572 4.07786 -5.7040825 -6.1208315 -2.0493028 -4.7697434 -2.5484102 1.6938572 3.1073534 2.701105 -1.4950017 -6.44044 1.6943767 -3.8195007 -0.53649426 4.781375 4.0685987 4.5919876 -1.8013139 3.771833 -1.3065163 4.0871563 -2.8643727 0.5251528 -1.7413328 -1.7130996 -3.7174654 1.0054214 -0.02774553 3.781169 -2.2725782 6.6858797 4.6192985 1.5720901 1.6664925 2.8192992 4.6095915 0.47564888 2.9026778 3.9614513 -1.0627654 -2.2962203 0.7924912 -4.7921133 5.3364196 4.2466507 -3.7784808 1.6324869 4.888853 1.0196654 -1.3787664 0.86790794 1.5205709 4.5830474 -4.9028053 -0.05584225 -3.6007679 -0.7028432 -4.5631027 0.95876265 1.006826 3.5325134 -5.0915966 -3.866616 -0.96244353 3.3666663 3.5636585 -4.7717147 2.0355394 3.5129733 6.0419073 0.83643585 -0.82865 -2.7079427 -0.6725874 3.2584214 1.3936539 3.6181488 1.0695702 1.014572 -3.2887542 0.20697266 3.8041832 0.1748443 -4.233337 -4.4036636 0.6554243 -3.7488012 -4.9260755 3.9961746 -0.5822704 1.7108928 -2.6975718 -3.791215 -4.0330167 -0.6599577 3.0131853 -2.9642165 -1.8485897 4.3693657 2.6054783 4.5771575 1.5643877 2.3430812 -4.8638754 -0.61645156 2.2666144 -2.9762847 6.6150093 7.853891 -3.1571002 1.6471919 3.4639585 4.2648587 -5.792845 4.4435525 6.4899282 -1.6633922 -2.0254896 -0.83673227 11.032274 0.88581455 -2.926817 -1.7738702 0.48866194 4.3589196 7.75422 -8.230188 -1.3736992 3.562175 -2.6258886 0.4242499 0.66078526 -0.16403599 -7.1470394 2.8248146 2.1363769 0.6523827 5.534619 3.5857408 6.6460404 -2.2747169 -5.8800054 -0.16401453 -2.2433333 -3.5472965 1.5921973 -1.457005 8.601217 0.73972434 -2.8448935 2.7922933 0.25627697 5.7268767 2.8131475 -0.8911636 -2.8331506 -0.14858802 9.56704 9.0680485 -4.8798895 -7.367669 -0.63352954 -1.8302848 -5.8214607 3.6974728 2.739177 0.8642887 -0.576554 0.3279304 3.75876 2.9049382 4.199584 4.3204412 2.0444472 -2.2968879 1.1023358 1.7288122 2.909353 2.08825 0.68088126 -1.6637377 -1.5754962 1.3052975 2.1595774 2.9737513 1.6744094 -0.63014334 0.6987591 0.84010863 2.4362948 1.563351 4.048249 -0.82032126 -0.16598514 1.115802 0.42857507 3.6259556 -3.9114587 -0.0083308 4.4591665 -1.2092179 -0.7927428 2.1639094 -1.5076648 3.7016242 -5.2606435 -0.109169595 -2.601923 3.7431922 -4.413621 4.41659 0.22586937 2.297008 -3.440733 -0.38515103 3.0332575 -1.7490401 1.4969734 0.53239 -4.6703544 -1.940271 0.7133295 0.41325712 1.016897 -1.7052768 4.8965497 -0.37977293 -2.1011646 -1.3308653 -2.6269345 2.0461736 4.9776254 2.4400024 -0.11282066 4.269195 -0.51636493 -1.5417284 2.9019525 -2.0591698 -0.23884977 2.121129 1.4787091 -4.0100985 -0.53132963 -0.42826924 -0.20831409 1.4062084 2.6262703 1.4753907 5.1272182 -4.3600893 1.1539227 -0.64195305 -2.287371 1.5046163 6.3375964 3.9927955 -1.8913376 -2.3783467 0.27538794 0.9491102 -2.4138007 1.7794211 1.9995872 2.0555058 7.362459 -1.677838 -1.3669026 1.4750587 4.990635 1.4260974 5.386545 -2.5935771 6.5854225 -6.3171806 -2.0503495 -7.190999 -2.8879938 0.025840424 4.393188 2.4116416	N-acetyl-D-galactosaminic acid is a carbohydrate acid derivative comprising D-galactonic acid having the 2-hydroxy group replaced by acetamido. It is a carbohydrate acid derivative and a monocarboxylic acid. It derives from a D-galactonic acid. It is a conjugate acid of a N-acetyl-D-galactosaminate.
71581157	11.863027 25.410456 8.369624 -14.214396 6.468309 -27.327036 -9.733308 18.658018 -4.6228266 19.946547 28.182116 -20.11432 2.6125352 6.8074017 6.252817 -14.613109 7.8916354 7.2273254 -40.60692 11.621155 -22.38286 -18.68023 -16.768614 -27.640636 -20.804173 15.293679 5.37829 28.080711 -13.973438 -20.216442 -0.556696 -8.476413 -1.0555235 19.522661 31.05626 15.520877 1.3623126 31.115452 -1.6215134 11.972461 -11.902981 -13.133241 -5.5176387 -9.63929 -26.577028 3.706317 6.7506723 2.0666144 -6.683763 12.068109 30.820347 5.0343475 21.703825 16.789398 21.545918 -13.863373 2.0963352 -2.1927433 -7.929394 -15.926532 5.305789 -23.062614 7.3141856 26.792229 3.4736378 0.22537988 7.899783 0.31003374 10.050318 -7.862565 3.486622 3.3636491 -22.91432 10.905094 -3.3529425 5.802196 -19.596386 15.777353 10.02897 7.390548 -13.852627 -10.215238 1.4599515 18.443874 4.652332 -2.5431542 12.644088 8.952819 27.76007 -17.696306 -0.9619663 5.0996556 15.634822 -0.9007056 -9.324465 -1.52848 14.522341 -0.91723627 9.799782 10.747322 14.662894 11.998454 -15.948663 -1.8013164 -13.122623 4.307909 2.002771 -0.6187948 14.030918 30.21033 -23.304802 -0.026302608 -23.126984 -6.8346725 14.477276 2.0688276 -9.794167 7.0193977 21.555498 23.445168 35.150417 -0.95698947 -23.435194 0.19054565 20.461626 -43.518276 36.33161 29.648067 -4.916713 31.014074 24.842508 -10.489866 -20.579515 20.668365 32.04315 -3.1210268 13.362505 0.6454603 38.198353 17.373178 -5.616672 -5.199756 7.1699133 21.006987 36.36673 -38.883053 -9.334921 37.741333 -30.961557 1.8792691 14.904428 -0.23132919 -31.424465 4.093315 -10.033874 7.789061 18.493904 30.212345 38.125652 -12.503456 -24.414734 8.507908 -23.017057 -17.274708 20.22164 -9.345553 28.01681 23.596777 -21.76011 6.8083267 8.7361765 20.254425 8.943283 -4.031595 0.5812218 -5.0939374 36.447235 12.425416 -9.867243 -14.85676 2.129974 2.848877 -11.033682 -3.119978 19.950312 4.196781 -6.3446836 -4.4366407 9.340949 8.969723 15.386973 25.815767 0.80551344 -4.397142 -5.6348777 9.648213 6.894803 2.8922517 4.318731 1.5403187 -12.003644 -9.513801 13.9241495 17.267107 6.5707645 -4.180167 3.5163336 -6.8258944 14.887774 10.370609 -3.5003488 4.7130837 8.546395 -8.471317 2.1894035 6.0963917 -5.6233926 0.7981515 20.93472 -5.5633197 -7.1942143 2.2398446 -15.628787 10.97034 -36.181007 -5.0642586 -12.1889925 -2.9833786 -5.41929 5.6702127 2.1170077 14.59027 -8.4047985 -12.339888 3.9919019 2.1856592 30.737633 -6.924619 -9.205106 -8.229186 4.7533784 -3.1905167 1.7425933 -9.906835 13.076941 5.347309 2.9863067 -6.7307673 -7.959263 13.247851 22.48577 7.588106 4.662048 2.2570472 1.8109193 2.2878087 14.624955 -24.288528 -15.298697 -10.9936495 3.4493823 -13.4919405 -5.9862294 -8.52395 11.3322115 -2.7090492 10.7392845 -3.097656 19.621408 -9.021603 -7.1057405 2.8237433 14.04055 2.1642082 18.839758 20.016792 -2.9190972 -13.183242 10.665414 -2.7938902 -5.095685 -2.665687 -13.962782 0.5079536 22.375368 0.65262306 1.5520235 -12.055393 15.258888 4.4561405 22.773907 3.5046058 19.78001 -6.0944686 9.811177 -18.991564 2.1244464 9.7474165 7.5352273 10.60348	(13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA.
91828222	-6.730065 13.215205 6.4467974 -4.3609066 -3.604697 -35.170715 3.5686774 -1.1185513 17.864347 9.08193 3.1262648 -8.770773 -14.682554 6.0116134 6.826005 -2.6365821 10.201657 -15.539033 -39.6593 20.787561 -11.198248 -31.030882 -21.33527 -10.685506 -12.303345 4.31143 8.844975 13.033125 1.7764516 -13.790412 6.068589 -8.402814 3.316763 17.469233 26.915602 4.160401 -10.129635 19.135515 2.8527079 1.889248 -18.30182 10.196166 0.64843076 0.3231672 -7.5679946 -0.41734365 -1.84346 14.524527 -6.351422 35.69603 15.855986 -5.1343703 18.096527 6.8924966 24.852018 1.5389295 -4.033808 21.945288 -5.967673 -6.074218 11.682723 -14.12499 5.564662 14.297689 -13.732897 0.1996066 13.019213 5.886088 -0.22017972 -10.966035 1.8637027 8.813846 -23.028801 4.711898 -1.6255811 -10.347995 -29.376429 17.90551 1.9836571 6.1508155 -20.24513 -14.677834 -10.051848 7.2186933 12.665005 -8.555203 14.929383 6.12351 17.917435 -2.980612 -1.8636147 -0.2933601 -0.7608036 10.786928 -4.395996 -1.5113672 15.782822 3.2530572 -4.105713 -7.3624735 19.076479 -2.6250145 -25.589563 -4.757515 14.354679 3.9199798 -7.9627156 3.6336725 1.9037547 13.173778 -14.116588 7.3776803 2.411101 -2.6666281 26.417795 -17.213087 -7.974731 12.507611 17.960276 15.325187 12.808811 7.0721984 -19.755404 -6.7473335 15.558193 -30.925312 28.699183 19.02901 -20.548853 15.614877 1.1000216 12.611172 -28.935947 31.084938 37.714493 3.8593462 5.37697 -5.4796877 36.31577 23.609613 -13.252147 -2.2359686 5.047426 11.463998 38.290318 -20.956327 -13.176508 29.822474 -20.341263 2.3399491 9.681381 9.272997 -20.866634 8.841181 5.04331 7.6914597 33.89201 19.770914 35.96906 -8.792636 -33.794197 -1.4102994 -18.037256 -2.3518698 8.40941 -6.16834 47.794243 13.507652 -23.173044 1.6603744 13.152077 19.847843 17.078976 -4.060303 -7.506383 0.2853068 31.520418 29.231596 -8.5287485 -6.5545397 -16.733936 1.163222 -19.42507 5.167233 3.4233818 -2.982218 2.0108824 -10.443077 9.468935 0.6124997 15.1723995 10.750199 6.9110627 8.15786 2.8373756 13.166448 8.625281 3.5117757 5.7985454 3.357521 -0.5527933 -1.0347188 10.215198 23.641113 9.327495 -2.3992898 1.2360344 -0.70793283 1.001593 12.987721 6.6338415 -4.2948656 -11.317697 -4.829013 -5.29338 15.197306 -7.093734 -2.028845 11.384051 -7.407942 -1.6464609 3.2460265 -5.236946 19.743252 -12.974976 -14.220953 -16.12167 11.248486 2.5788245 13.260663 0.3338179 5.49375 1.1457121 0.42887783 -0.32089752 1.2072022 15.411907 -0.4131959 -26.922827 -14.422283 -2.040647 0.66604275 -0.9962551 -6.1347513 15.039551 1.2938479 1.2269541 -10.527993 -7.628268 -2.1046534 10.226979 6.6799655 -10.080556 11.1977625 8.399882 11.4207 2.9521713 -23.267744 -9.077931 6.1581416 -10.387057 -13.656328 3.8461423 -2.4813302 3.3632298 -6.1550474 12.636031 11.099487 21.038858 -8.215206 3.246602 1.8842219 0.38741636 4.005911 27.04706 24.199732 -5.5608034 -11.589814 11.31816 11.746087 -2.9194443 -0.2714001 6.3460765 2.1065538 18.36499 -15.849641 -10.507072 -3.134312 21.531635 4.5204926 15.27425 -15.785291 33.73063 -6.432894 4.6211247 -32.637177 -6.2602663 -6.7141485 17.178305 9.729813	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is a linear amino tetrasaccharide comprised of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->3). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
70697956	-3.0025463 6.524255 -3.604208 -4.3812327 1.3530294 -17.814854 -5.5952053 2.5782628 1.5226765 3.712238 12.505517 -14.166921 0.58842075 20.951887 15.461763 5.378845 13.166208 -0.8245032 -24.500338 10.266782 -6.5299025 -15.817064 0.3375777 -10.683891 2.1580138 2.541861 2.5578704 18.138905 -2.3588867 -1.3867363 1.9133816 -4.4632034 9.744378 10.73414 4.75079 3.2252514 1.906107 4.4248695 -0.14164078 -6.665927 -7.648474 2.6568878 -0.2991464 -12.385083 6.014832 -6.5854707 14.000196 -7.543285 5.261397 19.187572 10.493448 -1.4737536 8.255737 5.178118 0.401711 8.140354 -17.148624 -1.8790225 -4.7072663 -3.5560281 -5.1832504 -6.902713 -4.2670517 5.650474 -0.6153043 -7.916242 4.918199 6.8756065 -3.7392197 6.2709556 7.6636724 -1.5546876 -1.0951266 2.3334901 -1.9505315 -11.883072 -15.891418 21.58582 16.690655 10.247919 2.9519372 -8.871756 -1.918129 -1.360164 3.1467655 -5.136407 -0.73824006 -7.5055833 20.221977 -7.186643 0.0024022646 -12.170692 -2.5825193 0.3621009 2.3737004 4.069085 4.6627245 3.6600685 -9.550186 -2.283938 5.8740973 -17.05786 -18.786293 -2.6311736 14.904829 3.9179082 -4.54793 -5.3989124 5.066307 -5.859527 -10.092974 -1.7926952 -0.56591594 -0.9167969 17.39888 -11.8431425 0.2136348 -4.93783 6.449201 14.388615 9.57561 1.718685 -12.0985155 -6.07214 16.521782 -15.917522 11.033704 10.683561 -13.214121 6.5381765 1.3785529 3.346186 -17.528593 -0.814705 24.140545 13.250728 -1.9673065 -7.1736636 10.05604 16.14971 -7.8943114 -3.8875751 -0.9880969 9.559843 19.702133 -13.528218 -4.492129 2.298482 -15.856717 3.4354324 15.91092 -3.7085161 -29.293053 6.45922 -6.539368 6.854369 17.735353 2.9995646 -1.3090272 -15.668384 -9.884859 1.8668327 -1.6019086 -6.635944 12.503991 -5.2672806 26.169828 9.308084 -6.2953033 -13.23978 -3.248947 5.9324675 14.344904 -5.192764 1.9130281 -1.1239971 6.2869525 5.218061 -6.5467772 11.090203 3.88368 -4.39446 -21.537783 -7.873133 7.818099 -7.0445595 -6.509582 0.38698953 -0.13569179 5.0606427 7.219265 0.4875949 2.8981616 3.4241757 -14.468417 2.352183 9.559906 -6.4129887 -2.26569 -1.8168443 7.855363 -15.753055 7.655045 8.782964 -0.107719325 -4.048025 -3.9641647 -4.512215 8.744011 5.554139 -1.377857 10.225491 -2.6040792 -6.834119 4.3561535 3.1550634 -0.7555667 6.270283 -0.34039226 -9.286846 6.285301 -16.111357 -8.045723 1.1299971 -10.685402 -8.401721 7.0704956 -4.159117 2.1612315 -8.3245735 12.842277 13.509845 6.672121 -0.1579336 -8.757038 0.2640915 -4.2053523 2.854048 -2.0572138 -10.104012 -0.40277785 -12.651037 -11.145814 1.2122103 6.9906774 -1.9492902 1.6471723 -1.9924566 -1.5830202 1.4438416 4.045391 16.07509 1.625423 7.072951 -3.9468017 0.36014634 4.6894197 -16.48058 -0.9995773 -4.891386 -2.7844143 -10.956602 -7.5266714 4.6331162 -15.865338 0.37047148 2.4408758 2.7545896 3.6846378 9.962445 6.8036485 -5.9783297 -1.1673557 19.385641 16.220875 -2.2895997 9.112819 9.438651 5.676258 0.14637429 -19.09046 -11.189743 -8.755055 10.21875 14.672019 -15.032814 1.5916829 -3.0453353 16.802189 4.7050323 -0.7409396 -1.2752335 16.534708 -0.9383243 3.0258057 -13.440876 8.382643 -10.643752 6.9492617 6.798015	Robinetinidol-(4alpha,8)-gallocatechin is a ring assembly that consists of robinetinidol attached to a gallocatechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a ring assembly. It derives from a robinetinidol and a gallocatechin.
131708369	11.006719 8.660432 3.746847 -11.424299 -9.626275 -12.938493 -12.654413 1.6407518 -11.822103 14.8515215 23.624546 -7.5859156 15.047051 4.2949915 8.235713 -12.479438 11.189393 -0.50844175 -18.24212 3.1379046 1.1211846 -9.568164 -5.6516423 -12.788224 -13.389717 -0.70014 15.63019 24.880554 -5.944275 -13.84572 -5.224447 0.2575754 -4.4308124 3.9247346 21.426432 8.55077 6.1262145 -0.31982365 7.567126 4.22211 8.182812 -0.36609864 0.7640438 -4.937893 -0.7709131 8.67292 -2.4940333 -2.8052633 -1.9002049 -5.21949 13.674635 2.7998629 0.94718164 7.1320705 1.7555082 -0.70766324 -6.906119 2.023915 3.244404 -7.71482 9.185883 -1.0087489 -2.1075501 10.537333 -4.8801928 6.986697 5.9816833 0.41706967 10.398763 -11.848728 15.17364 1.5161215 -20.217451 -1.8912364 -8.080554 -2.6723166 -17.419804 8.469017 6.934279 7.2702255 -7.2795315 0.35130176 -2.0392272 15.619366 2.0457656 -3.1147954 -10.375004 -7.2341585 7.797753 -1.2034621 1.4553441 1.8391145 10.009079 5.590591 -3.6606815 0.20003402 2.566439 -2.9855993 -4.916614 -1.093799 9.773128 -5.5687094 -7.265364 -2.9451818 -4.6557426 8.058237 -4.128693 -1.9034353 6.323509 4.51053 -1.9344057 2.747776 -18.16681 -11.917142 -0.054712757 -6.1241693 -8.216201 13.4611225 7.532075 15.169796 12.704498 -5.301859 18.775925 1.9882599 8.130697 -19.293453 12.04059 9.958376 -3.6793473 9.7109 3.2326767 -3.1705225 -15.066751 8.716841 8.5321 -6.0796328 -2.5475702 -2.9411325 22.179348 12.80511 -1.1060634 0.084062055 2.4484704 8.828431 10.409008 -30.074236 -8.181418 7.518325 -6.2613077 -6.2224536 -10.634894 -0.64758325 -13.126767 8.354095 12.076294 -9.036734 -5.345077 11.064612 17.420525 -6.310559 -14.205038 12.208672 4.581371 -9.324351 7.6067595 1.8285619 2.6395578 18.167929 -10.100972 0.22670482 -0.78089654 20.556067 -2.899718 10.281844 -7.6946807 1.5694215 14.341378 9.406163 -1.83339 -4.4331913 5.2625647 -1.471641 -15.143713 -3.5512896 0.45855218 1.3784363 -16.270172 1.692115 -3.7333205 -0.21411063 7.4562464 13.378804 8.852991 -5.4641385 10.889522 10.879773 18.217474 -5.9465494 10.154222 7.4332376 6.410727 4.750847 -0.29458976 3.9866853 -4.9840302 -5.979993 6.924853 -9.87258 10.094258 -5.490292 -3.537703 6.6025915 9.308504 -5.981797 9.493843 -4.028865 4.2788863 -8.812123 4.5823326 2.1157777 2.147683 13.648029 -10.264115 2.579898 -9.836629 10.933306 -4.398793 2.9034166 1.4951279 9.708402 1.3721745 7.6888156 0.8904971 -7.316892 2.460845 -6.734867 -4.5902915 -12.236607 -10.1298685 -15.5296135 -4.7080984 3.7066622 0.53954935 -7.804377 -2.9789693 10.658298 -6.448324 3.1029797 -7.2864823 9.230239 4.1207976 4.701693 0.8453099 1.9391073 0.53530836 -6.718142 7.762818 1.551628 -4.8550544 -6.6427755 1.3874588 -9.796908 -8.511761 -3.5800862 -5.813126 11.835762 13.091823 5.661999 8.497908 -3.8666847 -6.813282 -6.4618545 4.0989814 7.4829755 -8.059504 6.9315605 -0.12463164 11.80802 4.5167565 -0.7473011 -17.095778 20.057787 -6.560553 -0.67124146 2.2687593 3.8844903 -0.38205427 2.2704394 7.562979 11.204432 10.408986 6.310542 -0.6041487 1.9963943 -4.9117317 -4.0710278 -2.3483107 6.279005 7.5251613 3.7020154	4,4'-diapolycopen-4-oate is a monocarboxylic acid anion that is the conjugate base of 4,4'-diapolycopen-4-oic acid; obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4,4'-diapolycopen-4-oic acid.
25060473	-1.0373389 3.2499905 -1.2554797 -2.7607186 -1.1356086 -6.637368 0.90562415 2.0483012 -2.5915756 1.1306504 1.9676231 -5.601058 0.95477915 -1.1239203 -1.1445873 -2.0199993 -0.3868719 -0.46369502 -7.053872 4.3908973 -3.657324 -4.2424626 -2.0042553 -5.252249 -1.4169301 1.6895283 1.4806272 2.7982907 -2.8548975 -4.689248 -1.7032793 -1.9777498 1.458186 5.6548786 2.1035044 4.1689553 -2.3349025 4.509401 1.760448 5.8325834 -2.6315975 0.738368 0.052034214 0.73972476 -6.306453 0.7440942 0.5433146 1.0228975 -3.0022986 3.180656 3.8173413 2.1332533 0.35868818 3.4014974 2.781446 0.574896 1.1492333 0.77321136 0.232021 -2.8307526 -0.74017453 -5.118 3.4276457 5.9652257 -5.058411 3.0261116 2.8732853 1.9514048 -0.36413473 1.1213434 2.940341 4.082152 -3.6828725 -0.56073666 -2.516157 -1.1319364 -3.0431473 0.41476542 -0.6661301 3.6559808 -4.6489606 -2.2963645 -0.86723363 3.9949822 2.4806812 -3.6882074 -2.1698878 3.1647983 2.2655249 0.46171266 -1.2125039 0.5338462 -0.20844121 3.9818964 -1.3284492 1.2445507 0.37517393 -2.1620595 -3.1972327 -0.12952572 2.4378872 1.277216 -2.5514555 -2.9371493 -1.6192572 -1.4749925 -2.5580819 1.5956836 -1.6675673 1.9943882 -1.1876063 -2.6619554 -4.00655 -0.66285026 -1.5550754 -0.9841125 1.4394099 2.976406 1.7937448 3.6969945 0.06491412 0.6778142 -3.699893 -1.7445406 0.6633335 -2.1299922 6.046875 5.1994634 -2.3314435 -0.5112553 4.548058 1.3700964 -3.1770327 2.7582324 4.4457912 -1.0208157 -1.7119715 0.8885683 8.906555 0.24926826 -0.9121726 0.43342417 1.0941707 4.2690716 7.8997974 -6.314877 -3.038042 4.217627 -1.9893448 1.7215723 1.3665102 -1.3426812 -4.582437 1.3798347 0.65227854 1.7343539 4.704418 3.6056042 3.7615757 -1.6267521 -5.75121 1.115837 -0.6975182 -3.2727528 -0.35950917 -5.387172 8.541485 3.4118698 -2.1766725 0.26352605 -1.5977691 2.1222272 2.7723289 0.36183938 -0.43182307 -0.46899807 9.267787 3.5833814 -4.039176 -5.403864 3.4244328 -3.0178592 -5.3006153 0.98249114 4.2173433 3.8294303 -3.835805 -1.1508032 3.5683775 2.3046663 6.139956 4.512031 2.5679607 -3.8275967 -2.3089721 1.5128422 2.4046974 1.7170922 2.2942595 -2.8795621 -5.0611253 -0.971719 0.8633944 2.8520567 -0.5321324 -1.031852 2.8722756 -0.42256954 4.0588684 1.7353868 1.4167829 1.6788447 0.5276874 -0.24201344 4.276698 0.6539339 -4.777074 -1.1880624 4.6188483 0.15553136 -1.6562296 3.562295 -3.3483946 4.08527 -7.6454983 0.7988753 -3.3130035 2.3597138 -4.1346474 3.2749178 1.3383306 3.8521771 -3.9389527 -2.3038614 0.925776 1.2198945 2.8326879 -0.50102586 -2.5343783 -1.8545761 0.76341236 0.22298968 -0.4479416 -0.48863152 0.76384497 -3.7006905 -0.29061913 -2.0771868 -4.2332172 -0.044180438 5.3301997 2.1726162 -2.344773 2.0081685 -1.6538304 -0.12082191 5.027655 -3.4021568 0.17219388 0.06735158 0.7043859 -5.077204 -0.54837793 -1.1337742 0.91222954 0.6657461 5.600169 0.13668671 4.1987314 -2.8650424 -1.9233114 0.9075216 3.3336923 4.208874 4.70221 1.1040351 -1.6422961 -1.3233575 -1.7235951 -2.4606118 -4.0087767 -0.36115718 1.4138176 0.8497914 3.850437 -0.6483078 1.0320272 0.85353935 3.11111 -0.5228268 8.109527 -2.3470035 3.2662024 -3.4243953 -0.8756063 -4.512658 0.13602854 0.06936584 4.9418592 2.0469868	S-(2-succinyl)-L-cysteine is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a 1,2-dicarboxyethyl group. It is a chemical modification which occurs in tissue proteins and formed by a Michael addition of cysteine to fumaric acid. It has a role as a Maillard reaction product and a human metabolite. It is a L-cysteine thioether and a tricarboxylic acid.
6438629	5.934948 5.1269703 0.08550371 -5.871747 -5.8702426 -5.1318545 -6.7698846 0.35837716 -4.146259 7.283659 13.011111 -6.718543 5.63835 7.72719 4.7577205 -4.781099 9.194499 -1.7245028 -11.041746 3.9361472 -0.5709687 -8.449388 -3.137713 -6.8547254 -7.673988 1.1572709 6.5428467 15.725538 -2.8854856 -8.904562 -1.0071491 1.4999752 -1.4031458 5.1263413 12.018862 4.5513244 2.6182306 2.1815896 1.1686414 1.8821546 0.14962795 1.658781 4.855849 -4.767971 -0.8102769 3.0691543 0.04740706 -2.2277842 -0.023240566 0.06284859 7.2837424 -1.4183408 0.49532026 2.9981394 0.72199464 2.6071973 -2.8241959 3.86502 0.8910344 -2.4796445 4.768814 -1.7503158 -1.7711449 8.593844 -3.6432934 1.7933388 2.4051957 3.3635235 3.6167612 -6.862772 4.730271 1.1208286 -10.739577 -2.288536 -2.1852899 -3.571801 -7.5340652 8.435986 6.2055182 5.528309 -3.5359204 -2.038235 -0.62046033 8.444804 1.1323948 -2.8620265 -5.1415935 -5.2846084 7.459427 -3.1434655 0.74336284 -0.99097914 3.7820048 3.3018703 -0.688792 2.2537448 1.2997999 0.114385754 -4.4995522 -0.38867372 4.6500745 -8.087453 -5.6079173 -0.8587477 0.6200199 4.7406487 -3.2881916 -3.470219 1.7018833 3.180395 -3.2620392 3.4775074 -7.4276924 -7.6777506 3.222751 -5.784234 -2.729926 5.495545 3.8790538 9.986763 5.4244604 -0.6963433 5.459543 -1.1779678 5.8899374 -11.326216 8.264701 3.7264433 -3.5264878 5.8715305 1.1226044 -1.3042419 -10.53251 3.2843575 6.9861317 0.36569598 0.4712841 -1.489254 12.460302 9.320943 -2.2016783 0.6262349 -0.2687597 4.2849 5.5481634 -14.804033 -7.2930107 5.663393 -3.8364859 -2.9270773 -5.096621 -1.3760175 -9.2232 4.726839 5.9743423 -4.437034 0.013160244 5.992996 9.158081 -6.411039 -6.6983943 5.738345 0.080521375 -4.134998 0.32012185 1.6322435 5.2679915 9.065934 -5.506187 -1.6762238 0.3880633 10.003699 -0.22641122 4.249994 -4.178833 -0.35308814 5.0819 5.86712 -1.9179925 0.087794036 1.0003513 -1.327498 -9.345179 -1.480679 0.8357704 -0.77442795 -9.137272 1.520783 -1.7035496 -0.08542542 5.8451495 6.3939753 4.628433 -3.820877 5.9103394 4.052225 9.595616 -4.313355 4.568858 3.5295682 3.3899684 2.3061774 1.432419 4.8672457 -2.3545287 -1.0593221 4.7368364 -4.7731743 5.5822673 -0.56678724 -0.48784316 4.278485 3.078211 -3.5299861 5.9795685 -1.7639636 1.1216427 -3.9628992 1.9983411 1.2458811 2.8529809 2.9374459 -7.0126543 1.8243243 -4.228218 1.6971608 -0.43791163 2.151401 1.4759233 4.3309617 0.9264331 4.80324 1.2924039 -4.810839 0.349669 -3.0235066 -1.0999739 -4.205944 -4.994359 -8.412213 -3.4948616 0.8125351 -2.3525133 -1.2990139 -2.3475523 2.5606349 -2.527965 2.8956842 -4.7285414 1.2601936 2.3196204 2.5344799 -0.9211257 1.2276086 0.3066725 -0.44024554 5.8622146 -1.3683885 -0.8475546 -4.013514 -2.498716 -3.981238 -6.642804 -1.2432535 -5.408684 4.3136425 6.634023 1.2288327 3.878898 -2.0041482 -2.1910312 -3.2145393 1.2345092 6.2340646 -2.2354705 1.9686947 -0.8376662 5.5987177 1.2951012 -2.4952002 -11.046259 6.2800493 -1.3878307 0.50752425 0.4599731 -0.53260165 -2.9832466 1.0954332 5.7159967 5.992963 3.9179306 0.75323045 4.6723037 1.6247122 -3.538248 -7.228249 0.76031494 1.7096121 3.3363676 4.285703	All-trans-4-hydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid bearing a hydroxy substituent at position 4 on the cyclohexenyl ring. It has a role as a human metabolite. It is a retinoid and a secondary allylic alcohol. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4-hydroxyretinoate.
161048	6.1415715 12.731693 4.2667522 -12.400288 2.1208284 -11.15749 -6.0356693 10.838632 -8.936274 8.802807 13.822212 -12.96545 4.628447 -3.7179 -2.098268 -7.6874514 1.9800206 12.4355955 -19.884594 1.061966 -8.585481 -5.9489427 -0.6042086 -21.770731 -7.636649 12.060699 0.67787373 18.452898 -11.411462 -11.030644 1.1412492 -8.457688 -2.977593 10.693842 17.125057 11.190983 -6.7145953 24.532095 -3.1954226 10.884565 -3.8919291 -14.476788 -3.1430457 -7.3970537 -19.981306 1.5564743 -2.68192 6.0351486 -2.9430342 10.351392 15.591738 7.3930607 12.122628 10.833909 9.9064245 -14.0195 0.9681773 -2.281378 -1.2864003 -7.8176174 -2.2237191 -19.86137 2.2045279 25.402653 9.38268 2.4985821 0.2524016 -3.3029466 10.962229 -4.8432765 0.9145293 -1.008261 -11.770876 10.9983015 -3.6806145 2.6541255 -5.8716264 13.564551 4.6234927 4.1791472 -11.257233 -2.4120696 0.8558742 13.295934 2.6160417 -0.30527723 7.259699 6.266624 23.61998 -13.86729 4.3349624 9.9348135 13.336687 -3.1275885 -1.2326546 -2.236759 6.53379 -1.4741584 11.77954 11.498882 11.285106 8.563829 -11.100401 -2.373305 -17.501446 8.144721 3.3907247 0.15955244 8.005967 17.787966 -9.291723 7.1551414 -17.26171 -3.5712624 1.9410493 0.984425 -6.662051 7.215566 12.235728 16.744217 23.329226 5.3708763 -10.744612 -0.58442694 10.110829 -30.682104 16.32526 23.2732 0.34214896 16.194813 21.498623 -12.068457 -9.143039 9.552726 17.045746 -5.5473785 9.243351 5.3371596 25.947592 3.7739527 -11.28353 1.7125062 0.13681465 8.985293 21.411196 -30.472141 -8.582081 21.94721 -18.15968 2.4859874 5.857995 0.14054272 -16.715826 4.651792 -8.67939 7.736712 11.464564 21.221449 30.267332 -4.350853 -21.61554 5.7999682 -11.770719 -13.316395 14.584294 0.2515063 12.917552 17.834812 -11.487925 13.206797 9.621659 17.021616 -1.3783019 2.635489 -5.0709033 -1.252052 27.15781 9.004878 -19.334503 -20.252499 1.7336521 2.8834887 -9.196433 2.3238053 14.252194 8.675795 -3.1050646 0.4485784 9.402634 14.462195 3.849228 25.930996 -1.9842472 -2.857677 0.20246965 4.2187157 6.2868395 11.807806 7.3243036 3.6209688 -13.435342 -1.3005444 8.450765 6.6961823 5.027333 -11.365749 1.681031 -0.152699 2.4918544 3.465062 -8.467232 -0.22474065 9.521163 -17.670269 1.3553846 -2.7024229 -9.942608 -3.891299 20.013258 -6.161768 -8.219345 12.661198 -11.07892 10.750658 -33.66946 4.175997 -11.240448 1.2951834 -11.652841 11.604546 3.8728507 5.530466 -9.326504 -9.710742 2.025533 1.1181518 23.356684 -2.4207773 -10.458279 -2.3053699 -2.4706647 -3.7256281 5.808842 -5.4776773 6.161775 6.146057 1.8362685 -4.059532 -6.155924 16.420809 12.46621 -1.943832 -2.442702 2.2379956 4.4607687 -5.4545546 12.75356 -15.321687 -12.589666 -7.15431 4.1585665 -11.07683 -1.9273596 -8.07079 11.702937 -0.569246 3.1693482 -10.952392 13.890823 -7.826475 -9.558616 -5.6366973 3.954799 2.2767053 3.1643836 24.853857 -7.595207 -10.123962 13.82611 -7.475893 -8.478987 -0.20114589 -8.050279 -3.597135 16.036373 7.9513927 4.299432 -6.597312 12.48185 10.6469 14.972174 2.9204323 11.7793255 -2.0329509 8.39913 -11.043778 8.135162 1.0473735 7.1266966 10.073556	1,2-bis(octadec-9-enoyl)phosphatidic acid is a phosphatidic acid (36:2) in which both acyl groups are specified as octadec-9-enoyl. It has a role as a mouse metabolite and a rat metabolite.
71464511	3.0701735 5.2063327 2.5462525 -8.92543 2.6404684 -7.923198 -4.7881083 4.7045555 -9.16865 6.0846596 10.963913 -10.328707 3.5619607 0.7833446 -0.6453298 -5.9964995 -0.5608765 6.579625 -15.2844095 0.9703492 -4.902599 -6.0243464 0.8691797 -13.64028 -5.1022043 9.4252615 0.76235485 14.731529 -6.4829693 -10.031016 -0.16385451 -9.044249 -3.3270667 6.1437225 11.610007 9.162667 -4.8833632 18.30888 -0.5558522 10.989358 -2.6984756 -11.374207 -2.7706518 -2.6527536 -14.4745035 2.2493076 -0.14610364 1.9209526 -1.5360482 5.708268 10.890934 4.279722 10.155161 5.1531415 7.380677 -9.182611 2.0072334 -0.989406 -0.47299594 -5.4899926 -0.43916124 -13.504906 1.5383301 15.031138 4.804748 2.8157308 1.3013866 -1.2275289 6.403376 -8.056554 1.4041649 -0.14007816 -7.567415 6.2950335 -2.3695977 2.8206813 -5.301869 7.5592246 3.3927305 4.9137607 -7.3952365 -1.0271522 0.061938062 10.542422 3.2235343 -1.469989 2.893609 3.64335 13.895668 -7.1457977 0.6277187 6.6248207 9.3042145 -2.1794064 -2.3029513 0.2355193 2.925955 0.8317004 5.3296065 7.1620145 6.3711967 3.3364956 -5.330164 -1.7597718 -14.11148 5.983948 0.20793584 -2.22858 6.4509463 12.707126 -8.164206 3.9309843 -14.328049 -3.364862 2.1021514 4.657401 -3.2615163 7.126964 7.620576 10.831143 17.115032 1.1221573 -3.313324 -0.17460196 6.1105585 -25.039549 12.732822 18.478384 -1.3432528 10.9452305 14.590231 -10.3562975 -6.2283487 4.323516 8.724848 -2.2419572 5.1056232 1.8821851 18.54561 1.9920162 -8.39073 2.0016341 1.5753902 6.087698 14.861507 -19.627224 -3.6071749 13.177186 -10.639166 0.29180664 2.4411995 -1.260567 -14.586195 3.1478245 -5.7616544 5.1966243 4.500687 12.39806 20.325352 -2.278355 -13.686875 7.8284435 -5.295736 -10.548501 10.59602 -1.2613845 4.8767033 14.584286 -4.754348 10.207266 5.889288 12.557863 -0.83458644 5.8577304 -1.1297584 0.868923 19.717556 5.5725193 -13.83462 -14.6614485 3.6515894 2.7774796 -6.7177205 -2.577702 9.8493185 4.663696 -8.592719 2.366057 5.803331 11.359704 7.260286 18.901 -1.3746662 -2.8327959 0.061447233 2.6873977 3.8777483 9.273215 7.0671206 2.3522868 -7.362235 -0.37831277 4.0026026 1.8557929 4.6099443 -6.955235 2.4218476 -1.8855828 3.7399468 1.1833711 -6.5445743 0.5610714 6.084402 -11.031269 1.060478 -2.0059268 -5.568484 -3.523523 11.375198 -4.466942 -4.1263885 10.967128 -7.9094205 5.270551 -22.559023 2.4696386 -7.940198 0.02003568 -6.7816734 7.678751 6.144943 4.359024 -6.097818 -8.571736 5.1581583 1.6031221 15.302923 -2.059072 -8.317291 -1.6720493 -2.1675928 -1.252207 3.9351056 -3.617605 3.0312514 3.821451 0.12786287 0.051310003 -5.505345 10.640293 8.537054 2.759083 -1.7765807 2.398443 2.6920626 -3.869843 10.769109 -6.5167875 -8.484006 -7.038933 5.563684 -8.419271 -1.6264077 -6.5456166 8.197657 2.76142 3.346409 -7.9305525 10.99277 -3.632222 -8.202916 -3.580229 4.4750295 6.711959 1.5714155 13.747497 -2.7819395 -3.1201847 7.4733295 -8.7491255 -8.0134535 1.5252869 -4.7953415 -0.6977384 9.826895 7.8126497 4.6392164 -4.836113 7.0816956 5.6490436 12.387727 5.1390843 7.589261 -2.9436593 5.5081763 -9.654193 3.4216137 3.5647 5.186609 6.1833544	(13Z,16Z)-docosadienoylcarnitine is an O-acylcarnitine having (13Z,16Z)-docosadienoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
441091	-2.2360706 3.535361 -2.1783042 -2.358872 2.0404758 -5.525466 -5.7097974 1.7974119 -2.896922 0.42787614 4.596889 -4.179211 1.2992984 5.6377826 3.637351 0.24559067 2.0852394 1.2992631 -7.91608 3.225777 -3.4492316 -2.3868635 1.4529303 -4.847649 2.1924849 -0.99458945 -1.3732361 5.6466002 -1.5216473 -2.326178 -1.7230326 -0.92148864 3.612984 2.396515 -0.47213644 4.069543 1.6876942 0.45732802 0.64227396 -0.9231647 -1.920063 0.79172796 1.9216081 -4.525756 -0.8481464 -2.5622575 6.825885 -4.110963 -0.20424876 3.5202582 4.681589 1.1341947 3.2063088 2.2392871 -2.401588 1.2728939 -4.962546 -3.9731357 -3.9900246 0.00033982098 -1.7693413 -0.053283922 -0.83704907 0.9903036 -0.79594976 1.3861227 -0.39320862 1.0723231 -2.6968086 4.168137 1.8105749 1.5427966 0.75430155 0.6915932 -1.4718881 -2.24766 -2.7969203 5.4616556 5.9384966 5.6769876 2.3562458 -3.1827133 0.5757471 -1.3716998 -1.5157278 -1.2098205 0.5780982 -1.9119902 6.683809 -1.5722092 -0.7524997 -6.8239274 -0.39558586 0.96425754 1.7006872 1.6761425 -1.1267266 0.43970996 -6.160346 0.2572259 -1.0858809 -3.6696525 -5.194645 -2.3741398 4.1473684 1.1677927 -1.0644072 -2.7258496 1.4300544 -0.41037714 -2.7593005 -4.0689826 -2.4254692 -2.1826265 5.022533 -3.2729769 2.9148676 0.07982691 -0.03206271 4.2160006 1.0565865 -1.420754 -4.1843486 -1.3274001 6.1721897 -3.2530272 2.2306817 3.8091924 -0.9585891 0.30755898 2.894497 0.4052123 -6.023382 0.7968201 5.3834953 4.051469 -2.5985029 -4.113057 1.2059387 3.3778212 -1.0127068 -0.3884426 -0.19867061 2.6059482 7.170469 -5.7625985 -1.8528055 0.8013103 -5.1516995 0.8856322 7.9127326 -4.38005 -9.310191 1.9942831 -1.5472742 0.9239419 3.5590816 -0.1845882 -1.6758341 -5.6510158 -0.07506748 -0.5373303 -2.653837 -1.725457 4.8627415 -2.4568105 9.699697 3.1087117 -1.9835215 -3.3859816 -1.0796927 -0.53815943 5.3013096 -1.8108742 2.8535767 -2.9301825 3.1156487 -1.812017 -4.584242 1.2738708 5.694322 -0.9187819 -5.735238 -2.2409306 3.503972 -0.12924144 -5.9805517 2.21191 -2.1530728 0.34053016 6.184765 -1.2806749 -0.07074498 -1.4409515 -5.7318788 -1.4530312 3.3587468 -1.8989064 -1.2840501 -1.4608852 2.2300324 -8.7122135 2.245475 1.5663432 1.1282091 0.46778068 -0.53990483 -1.6044811 5.4834266 1.2158457 -2.151578 6.6390004 1.3621923 0.8002271 3.9870489 0.60854447 -2.2867186 2.1810338 -0.72534 -3.3195763 2.7052388 -7.6327615 -4.496172 -2.02439 -4.7569523 0.56766915 5.4258404 -3.394119 1.9251587 -3.2962377 2.9533947 6.847696 2.5043576 -0.9844759 -3.0634708 -0.04496949 -2.107669 0.43222836 0.17109364 -0.84208274 -0.382312 -4.9042006 -2.9019394 1.3836932 -0.5529452 -2.6022787 3.307956 -0.41561037 -3.1231308 2.1933966 0.607143 4.704945 2.9189742 -1.0699011 -3.0678043 -1.2377969 2.6159716 -3.1723273 0.54920024 -4.630187 -0.95988005 -1.8810979 -4.7868686 3.4067562 -5.64767 -1.5927731 -1.0807928 1.2024809 0.47669336 4.0472617 2.7431746 -1.6210002 0.06011112 7.4131417 7.6860456 -3.5201032 3.4670522 5.1144614 0.28531986 -0.3057313 -6.4785137 -6.5563874 -3.541503 5.610717 2.1555574 -2.295913 3.5457432 -1.1705298 4.000686 0.13857202 0.36460975 2.2162852 4.0543995 -2.2137985 2.366242 -2.0903046 2.3430827 0.42636853 1.1156614 2.5916014	4'-chlorobiphenyl-2,3-diol is a member of the class of hydroxybiphenyls that is catechol in which the hydrogen at position 3 is replaced by a p-chlorophenyl group. It is a diol, a member of catechols, a member of monochlorobenzenes and a member of hydroxybiphenyls. It derives from a biphenyl-2,3-diol and a 4-chlorobiphenyl.
124052	0.25153875 3.1442804 -3.8300009 -1.6742514 -0.35694736 -7.452225 -6.5529814 2.4731984 -1.1551697 4.295294 7.107122 -7.6088753 0.110920824 11.92635 7.428025 -1.0117835 7.646512 0.92354643 -11.134132 3.9091818 -4.0069995 -7.8258266 -2.6513186 -3.438884 0.8285229 0.7106391 -1.9179108 11.292319 -0.45594513 -3.660412 2.0859923 -2.8585095 4.4794817 5.4022264 2.4446633 1.8559737 0.97029 3.0768735 -1.3097901 -4.9913936 -3.3043537 2.9702673 5.406733 -8.012889 1.610816 -5.0606766 7.3198986 -4.197594 0.47805676 6.3218846 5.9217834 -2.6393125 5.988348 4.04344 -2.1050339 5.3526974 -6.431507 -2.060603 -3.2248974 -1.2183092 2.124785 -3.1522224 -4.059299 3.3074005 -0.6254223 -3.6038568 2.9398196 3.423436 -1.4417384 2.1628556 -0.77189213 -0.26939565 -1.5331926 0.15180683 1.3503757 -4.843988 -4.7269964 9.788557 8.145801 5.4811144 2.224644 -2.9862535 -0.7307925 1.9126297 1.1082951 -4.4637403 0.9198456 -6.4098277 9.974573 -3.9941082 1.1108072 -6.131035 -1.7737564 -2.256037 0.58724797 3.3641713 -0.41984499 2.393835 -6.8818197 -2.557857 -0.7178422 -10.0092 -7.811491 -2.4546096 7.945301 4.217378 -1.5569458 -6.038379 1.4739865 1.3715785 -5.009109 -1.8416914 -1.2490658 -1.8118948 9.353207 -4.9676085 2.1080809 -2.0010943 4.3621383 7.607077 3.1257262 1.1544116 -3.6199903 -0.6507707 10.5182295 -9.645462 6.0241914 5.7288876 -3.9133565 4.641211 1.7666793 1.8991171 -8.413993 -0.49363142 10.328578 6.9218993 -0.59352005 -1.3143932 2.6760294 7.8782187 -2.9863312 -1.3225343 -0.3204593 4.967925 6.507759 -6.2573457 -3.0672264 -0.26765212 -7.5649657 0.27163526 4.5289907 -5.3009386 -12.730277 2.603859 -2.3439877 0.20483144 5.4621716 0.20083156 0.21475048 -7.2889047 -2.7486448 -0.11044794 -1.1665145 -4.6796694 3.9293613 -1.4658424 10.619824 5.257196 -4.7383194 -6.736427 -1.0332818 4.0369287 5.322303 -2.05264 0.39746845 -3.1084738 1.2258089 1.596079 -4.728624 4.2678556 3.9101865 0.18557587 -9.290059 -3.8285227 4.7892346 -0.8011314 -7.806229 2.7404802 -0.079361275 3.023087 5.8710423 -1.6318094 -0.3263591 -0.30708465 -4.5472403 -1.6290859 6.862179 -1.8238752 -0.08828633 0.022069708 3.3154159 -7.5548415 2.8658288 4.576858 0.5369711 0.72214615 0.3150129 -2.9430814 4.5626454 2.155262 -2.4363916 6.6816525 0.19523697 -4.1265435 5.1502204 1.445713 -0.5907255 1.8413278 -2.166946 -3.1898031 5.7925897 -10.076324 -6.2863574 -3.0904942 -4.392222 -3.0755148 5.1916475 -2.1076386 2.6761703 -2.5281088 5.187357 8.312254 4.6869783 -2.889585 -1.8121328 1.658591 -2.3021376 1.6769359 -1.9387573 -6.8696404 -0.6554944 -5.8787427 -6.5956407 1.9293994 -1.8288882 -2.875314 3.425055 1.0902241 -4.645737 -1.1155094 1.6018872 7.819825 2.997839 1.6228228 -3.1135955 0.73471063 5.19077 -5.5408874 -0.1500604 -6.2768064 -2.8424263 -3.997196 -5.859468 3.8922908 -10.01234 -2.6369004 -0.953536 0.18340231 2.1943696 4.3854017 3.5456123 -3.8787231 -1.1632078 10.758973 9.972411 -5.040316 4.2908473 7.6844096 -0.53331286 -2.0463881 -11.566801 -6.67305 -4.972665 8.409726 4.9443173 -5.8060927 -1.2131845 0.07576311 8.938637 2.634932 1.8639485 1.1933457 9.584693 -1.0369958 0.27231324 -6.950646 4.16305 -3.7257833 2.0782368 5.8577895	Glabridin is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has a role as an antiplasmodial drug. It derives from a hydride of a (R)-isoflavan.
135563669	-2.0022657 17.874466 5.8155904 -7.558975 -12.665345 -28.559566 -0.52748376 -3.4777386 8.12202 4.4469175 6.4058886 -9.033179 -11.430729 7.2719245 1.8623495 5.4260263 9.649025 -6.3366823 -33.89326 19.108774 -10.2665415 -29.717226 -15.742625 -8.480847 -9.663977 7.135192 8.2507105 12.699255 1.9880491 -11.96699 6.4452443 -13.112462 -0.7784331 15.510382 21.299112 7.1257005 -8.464344 13.692398 -4.5115314 3.1971598 -18.27978 8.856284 6.776495 -2.1606116 -6.4337163 1.5223633 -1.2032869 11.295713 -12.3576765 23.0724 14.587362 -2.0442998 9.463741 4.7005644 11.173178 8.739298 1.2698348 22.89036 -3.2806087 -4.38901 12.039596 -14.271641 5.5377436 22.130547 -11.301438 -5.800195 14.637142 6.5733514 -0.23599096 -10.1730175 0.24303493 9.199103 -15.165762 0.89460754 2.6107671 -4.152532 -13.475009 16.129128 3.672272 8.140344 -14.371184 -13.14241 -3.8243132 7.8141556 10.908271 -10.58562 11.410801 4.7041316 17.518639 0.17960913 3.1896067 -6.226749 -2.3118784 6.8148184 -1.4984839 12.300811 9.322567 2.303155 -9.817419 -7.2757845 15.553084 -4.783718 -19.853916 -10.191172 12.476951 1.1842954 -10.898532 9.235238 -1.1012019 10.799155 -9.28706 -1.2764405 1.7219683 -2.7445073 22.683107 -12.650884 -9.833782 10.217987 14.529505 9.501228 5.2020216 6.192926 -18.131655 -4.8756366 11.339607 -19.56232 14.939494 22.221998 -16.419853 9.9884205 -0.92285377 12.982124 -27.091984 17.089285 33.008495 -1.3265191 3.0945199 -1.8835713 32.893887 14.362069 -9.213608 -2.0566409 2.1358244 9.482226 25.827415 -21.683495 -12.564121 19.174307 -8.707378 1.6129017 1.1869489 10.68254 -20.304516 5.998991 9.5652 7.8544765 28.212587 16.056751 21.983803 -9.03901 -22.118828 -4.2661166 -12.267869 -2.2445397 0.094757035 -5.3450365 37.54489 6.000996 -15.636053 1.4309983 7.5628057 13.314717 13.256136 -6.714418 -8.315401 4.586629 29.900345 25.159777 -9.542275 -4.183825 -11.180595 -5.78592 -20.02222 10.962978 6.0330396 2.1217585 1.9414735 -2.5777779 9.635381 1.4938388 14.470337 12.628941 7.8244824 -0.40012056 4.8243375 12.107434 15.403956 4.9982076 6.0674157 -0.69801515 1.6682515 7.4084516 10.291028 15.882275 10.276312 -2.583776 4.3824325 -4.4518476 4.414335 10.267175 13.0261965 -1.07824 -9.730446 -1.493302 2.386192 7.7314806 -8.358141 -3.1208053 12.55271 -4.1881967 1.6760335 0.71183336 -4.2987995 18.735125 -18.058435 -9.245983 -10.441836 14.317717 -2.18286 10.702848 5.594575 5.729666 0.83812076 0.83465004 4.49697 -5.396623 9.907007 4.477676 -21.791895 -17.846767 -1.416333 -0.9924404 -5.758351 -0.2381219 14.887226 -3.2863758 -5.0454903 -4.8025584 -8.704158 -1.207579 13.109131 4.950464 -8.396937 11.181008 6.7665606 5.5290985 5.343448 -12.658797 -5.4866524 6.635197 -10.7141075 -10.87309 5.1843324 2.9900334 1.958574 -4.310663 12.712257 1.543855 14.936185 -9.40694 4.3296394 4.5310364 -9.607141 3.079911 21.995438 21.239878 -3.9714382 -8.107909 2.3539193 5.667563 -3.1969545 1.8278997 3.2421784 2.8911452 15.0578575 -10.331105 -12.766835 -0.37515754 16.173937 3.3715732 12.793758 -18.653399 31.558758 -9.44023 -3.6055796 -29.149128 -4.6447153 -8.958059 15.598995 11.163521	Oligo(alpha2->8KDN) (DP = 2--7) is an oligosaccharide consisting of deamino-alpha-neuraminyl residues linked (2->8) (degree of polymerisation = 2--7; average degree of polymerisation ~ 3). It derives from a deamino-alpha-neuraminic acid.
99282	-0.6547247 2.8735983 -0.7294258 -3.8042846 1.1031204 -5.7130575 -0.88477 2.8266258 -2.0160072 1.0765293 0.95236945 -4.1908107 -0.27568984 -3.4093194 -2.0541549 -2.5465755 0.47384793 -1.0284928 -5.5910406 2.5494304 -3.0986693 -4.3891687 -1.7775135 -3.722854 -0.8296848 1.4738936 2.0528214 1.8761672 -1.9478042 -4.64402 -0.02318409 -2.6514838 0.7061819 4.4196963 1.9100766 2.1341414 -2.436317 3.4153996 1.5295659 5.371864 -2.4548905 0.56710273 -0.8676186 -0.28815877 -6.1356764 0.04653521 -1.028948 2.2925844 -1.874046 4.067077 1.8014969 1.7551277 0.47285432 2.3537197 2.0737526 0.15244128 2.381798 0.26156843 -0.40039566 -2.7835286 0.3652237 -1.2888999 4.2678404 1.6136683 -4.2667713 2.88777 3.3368394 2.5189648 -0.20498434 1.5107679 1.4971919 3.184984 -4.798094 -0.19016296 -2.1941435 -1.0198436 -2.3428364 -0.05211702 0.65863717 4.7004247 -4.75458 -3.4555466 -3.3642845 4.227767 3.6741126 -2.2863889 -0.85783756 2.8525977 2.681863 0.6445608 -1.3904498 0.9966121 -1.7578881 3.991542 -1.4690298 0.57242936 0.6320796 -1.7142773 -2.3744004 0.7391639 1.9648141 0.92358595 -2.5143676 -2.1584177 -0.11794541 -2.3038192 -1.0868802 -0.39580154 -0.7239727 3.17151 -3.0570369 -1.5066059 -2.9907136 1.1471422 1.6789643 -1.7999197 2.2957416 2.7148933 0.7982119 3.1550226 1.107375 -0.5380325 -3.013359 -0.9475233 1.1467665 -2.8566563 5.870003 5.4540987 -0.33836392 1.5108227 5.249164 0.5413942 -2.8539405 4.8455915 3.414798 -1.0164876 -1.916008 0.26170418 8.062534 0.49022728 -0.17345174 -1.9969515 0.5029987 3.3267977 5.4189296 -5.137024 -2.1444266 4.47079 -3.9165123 0.4243626 2.0194154 0.2542737 -1.7419984 0.5033263 -0.8429031 0.8875946 5.9384613 2.4001033 4.438317 -1.9998649 -5.9169936 -0.40657356 -2.0221064 -3.528142 0.8286883 -4.455074 6.942017 2.6623912 -3.077358 0.004397802 -1.4600935 2.502675 2.750511 0.69121784 0.5205951 -2.0280128 6.2588186 5.051703 -5.0382066 -6.416582 3.2340498 -2.0196996 -3.5023654 1.285527 3.6785345 2.294319 -2.0585725 0.23672514 2.5944772 2.9156296 6.5514526 4.0896983 1.7315384 -2.2296293 -2.8069894 1.144311 2.2510808 2.6198704 1.5747719 -1.3954352 -4.3777304 -2.5347455 0.97217095 3.1257486 -1.1905594 -1.3428812 2.8716352 2.5137582 2.2465508 3.1734085 0.8484237 0.565135 0.4906281 -0.97340655 2.726586 1.680071 -4.635002 -1.5968403 2.2578576 0.87415326 0.39650154 2.4010463 -3.2956207 2.58205 -5.767976 0.541216 -2.2756844 0.8743037 -4.1500077 2.3716688 -0.09219885 1.3488672 -5.4294014 -1.4987841 1.0826619 3.3241448 4.041787 -0.28413126 -0.8996924 0.0019880123 2.0115244 1.6105481 -0.8987067 0.24302498 1.1185752 -3.4510813 0.32704976 -0.010480143 -1.9048214 0.8751858 5.0771313 1.1904964 -2.1513965 2.0774434 -1.2387247 1.0417931 4.2082725 -3.0122418 1.5959694 -1.7622964 0.80012375 -4.5494623 0.047424234 -0.30306304 1.9678323 0.10953791 2.4168944 2.4599483 3.6291208 -2.2361898 -2.5265586 1.8131707 2.814864 2.8167114 3.2125213 -0.24916361 -1.6861902 -1.234766 -1.6193495 -0.7093461 -2.6606016 -0.6698163 1.1044177 -0.26018476 3.095296 -1.2726736 1.2901826 0.9977388 1.3046523 -2.7073421 6.694636 -2.8048294 2.6135433 -1.5651959 -0.87802976 -4.744847 1.2279873 0.07081404 2.6951659 2.8507566	Gly-Asn is a dipeptide formed from glycine and L-asparagine residues. It has a role as a metabolite. It is a tautomer of a Gly-Asn zwitterion.
135403802	0.64962053 5.734022 -3.3889937 -2.9743886 -2.5198205 -6.8112226 -6.1094055 0.69817126 -0.051048025 3.2038443 7.1202173 -7.017593 1.5582459 11.713326 6.0366383 -0.4963991 6.94272 2.3620124 -11.67957 3.6159902 -2.127417 -8.585812 -2.8921313 -1.8167739 0.5001184 -1.4041164 -1.4183164 8.721343 -1.1328535 -3.1396542 0.49531332 -2.0488925 2.6598659 4.0155044 2.1954184 3.5333216 -0.7866178 3.2730784 0.07256487 -2.783918 -2.6188 0.43117923 4.1799793 -8.22422 2.432387 -2.6290612 5.538128 -3.910632 -0.91256976 5.668001 6.6273146 -1.0751705 3.39598 3.9007897 -2.5569308 5.5651026 -5.98858 -1.0440649 -1.7831204 -1.5292598 1.1493374 -3.7364094 -4.598468 3.438371 -0.63422215 -1.3890306 3.2852523 4.986237 -3.1532416 3.726606 2.0488224 -0.09665291 -1.5828592 -0.4680397 0.8676226 -4.108762 -3.9277465 11.160816 7.8408012 8.088366 0.9866454 -3.1867244 0.21958539 3.6377375 1.3930435 -3.614634 1.6135107 -4.7132826 11.263221 -5.338283 1.028085 -3.8091538 -3.1316137 -1.9615817 -1.1254777 4.227521 0.46726328 1.9085189 -6.290924 0.06874079 0.5492988 -9.355505 -9.106549 -2.4208264 7.7806115 0.95361686 -1.398737 -4.292045 -0.043002382 0.18281052 -4.874052 -1.7823293 -0.2373098 -0.81849426 8.575042 -2.174745 -0.0875804 -3.5663795 2.9753604 6.5091944 2.7534885 -0.13930742 -6.0912876 -1.0256181 7.778153 -7.306727 5.03984 4.9725347 -3.1141295 3.2566833 2.0965805 1.368485 -7.795076 -2.863522 11.574068 6.4808383 0.5029986 -1.211124 4.2031837 7.99769 -3.3644588 -1.2279931 -1.9734857 3.658003 4.9439898 -5.402974 -4.9844117 -1.1541562 -4.5558352 -1.1919488 5.447631 -3.6420827 -12.924064 2.9022558 -2.9324412 1.0196024 6.2697845 1.0314202 -2.5716372 -5.386 -0.31599978 1.6944786 -1.8839533 -3.5465574 4.654508 -2.4987473 10.277165 2.59502 -2.9403942 -5.5303793 -1.9032894 3.5624454 5.0625877 -3.3662655 -0.15870869 -1.3318409 2.097002 0.29808685 -3.0633237 5.475266 1.4585855 -0.59064865 -10.686107 -4.197976 2.8881187 -1.6880667 -7.315232 5.7347307 -0.87597114 1.2520896 4.2137775 1.3803169 1.5351342 -0.60538316 -4.959444 -1.2623299 7.478609 -1.7186548 -0.39661962 -0.46103042 1.9899567 -7.952517 1.464325 3.1153965 0.71981853 1.8013599 0.6703393 -3.4629636 4.4893928 2.069656 -0.45887837 7.3385324 0.5899325 -3.312007 4.61282 -0.80937254 -0.9040196 2.0176148 -0.87268925 -1.1031065 3.1376345 -7.997811 -2.448209 -0.9713743 -3.9737701 -3.7584312 5.6397643 -3.2015967 3.088517 -4.559457 4.0237455 6.8793736 5.467379 -3.4273362 -1.3766205 0.97887677 -2.1817813 0.46209013 -0.612672 -6.7076106 -2.1406448 -6.4792356 -7.7791343 1.664852 -0.3113593 -3.993122 1.6733816 0.52352583 -2.922134 -1.573961 2.993316 5.5707226 1.1650681 2.2212777 -2.1042378 -0.8551134 3.4896002 -3.498267 2.1978776 -4.1389203 -2.2268221 -6.285975 -4.8074207 3.9861422 -7.612085 -1.544441 1.9304159 -0.10081421 1.2156538 2.9550903 3.3457 -1.8515848 -2.8079834 11.139898 7.337498 -2.0013678 3.7758822 6.5628185 0.37148228 -2.7625172 -10.525327 -6.890392 -4.191423 7.2619357 6.0606313 -5.896884 -1.5710607 1.140683 8.180223 2.324502 -0.23952337 0.99587 8.219622 0.4617184 0.32741192 -6.439761 5.456624 -3.1582606 1.8976079 6.3023043	Hematein is an organic heterotetracyclic compound that is -6a,7-dihydrobenzo[b]indeno[1,2-d]pyran-9-one carrying four hydroxy substituents at positions 3, 4, 6a and 10. It has a role as a histological dye. It is an enol, an organic heterotetracyclic compound, a member of phenols, a member of quinomethanes and a tertiary alcohol.
18666812	-1.0778983 11.381246 -2.1434038 -1.610906 -0.73155934 -9.112788 -2.264281 6.3130407 1.6797924 0.9001988 5.569357 -8.477993 -0.697124 7.7591486 0.55905175 -1.4558915 0.8343372 -0.09033148 -16.454023 5.6296825 -7.955205 -8.3994665 -5.108953 -5.290593 -5.534995 1.7459221 1.5725632 5.1772914 -2.7189252 -7.268466 0.19824952 -2.8109882 2.34464 7.738867 7.961388 7.584463 -0.9865803 4.9672894 -2.733904 -0.47470236 -2.021803 0.02233985 -4.2276583 -5.7560897 -6.1527815 2.068653 3.3277292 2.353512 -0.94454515 4.535114 7.6204176 0.013780037 2.8569236 4.9428706 3.5311568 -3.3698747 3.0262432 -0.9597137 -5.2106004 -4.851069 -0.48613784 -2.5632694 6.5699067 5.643904 -3.2956758 1.8888825 2.7408912 3.6499171 -1.0336322 1.9586823 3.1081574 4.9408817 -7.67422 0.5656216 -2.919429 0.39187655 -5.2668557 5.1676245 5.022252 6.7729316 -3.3467693 -6.790495 0.97196424 3.6377666 -0.6785214 -3.4854953 5.855332 4.034452 8.0033655 -3.2497427 -3.3387547 -3.370351 1.8899463 1.1587025 -0.39668489 5.495605 3.504048 -1.5911667 -1.5242233 1.5618131 3.8875196 0.718217 -8.619006 -4.1595154 2.914578 -4.83331 0.44679934 2.7900498 0.82884794 3.040282 -5.6755214 -5.84332 -4.871194 -1.0845444 7.9821234 -1.9486551 -0.78815895 0.31727946 3.5536053 7.045936 4.9580936 0.9218568 -13.761562 -1.2529092 4.297141 -3.9108639 10.178477 7.3178606 -2.8759573 6.1420403 6.807915 2.1214871 -8.407398 5.6155534 12.674758 -2.3675811 1.9858029 -0.6352898 11.327087 6.1898365 -0.5980388 -4.942812 0.14552459 7.240964 10.301813 -5.9177985 -1.5962209 8.625977 -6.8530273 0.57290125 5.7833967 1.8578362 -16.790781 0.8835103 -0.6649785 0.9525288 10.319965 5.274384 5.8864813 -6.4998584 -4.1320486 0.58884084 -9.367892 -4.57807 5.868507 -4.8646436 11.785539 2.2032564 -2.5560975 -0.2480458 -0.09154381 3.8235433 6.543226 -6.1729746 -0.5300841 -0.40926713 9.994444 4.8692603 0.34574702 -2.1018229 -1.6392406 -2.9646897 -4.1619105 0.71957093 6.6976695 -2.121359 1.3390851 0.5856229 4.2854066 -0.5777881 6.464567 6.1963296 1.4679984 -3.5968537 -2.5815508 4.3896174 2.8299181 -0.927849 -3.4643986 -3.5106678 -2.3123157 -3.6713398 6.5356693 3.8983946 4.301628 2.54496 -0.5885722 -2.1724772 5.506537 2.6388361 4.662727 4.1518555 0.95468473 4.1006265 2.2676702 3.1467204 -0.9059457 5.42437 3.6553948 -2.3617704 -2.5047019 -6.5011597 -2.6900575 2.547044 -8.18832 -3.8519437 -0.007895818 -2.7540832 -2.4101322 -0.9546404 -1.5162165 5.086909 -2.6120107 0.9528482 0.37633598 -3.6067667 5.0513678 -1.1831839 0.03749606 -2.8864012 2.0353463 -4.054646 -0.98481965 -3.3116333 7.047749 -0.10066498 -0.8117703 -2.0443494 1.8128163 4.2998924 6.627891 2.144342 1.9745212 5.756783 -2.1093588 0.47734323 2.570575 -7.8891664 -1.006685 0.5810647 1.7989862 -5.154355 -3.457083 1.9563061 -0.7457442 1.6936891 3.8048427 0.44933665 4.0966854 -2.9876275 3.2887585 2.1641386 -1.9822603 -2.424136 8.904684 5.9971285 1.0223014 -5.0413437 2.4054005 -0.019569963 -0.897644 -3.3729274 -2.059015 2.1557286 8.581603 -4.357387 -1.7170432 1.6798149 6.5541997 -1.1494263 2.463656 -3.7275412 8.738045 -7.3891416 -0.27631876 -5.969897 -3.396842 2.408283 2.6314356 3.2902958	5-amino-6-(5-phospho-D-ribitylamino)uracil is 5-O-Phosphono-D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminopyrimidine-2,4(1H,3H)-dione. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a ribitol phosphate, an alditol 5-phosphate and an aminouracil. It is a conjugate acid of a 5-amino-6-(5-phosphoribitylamino)uracil(2-).
119258	-3.8853736 5.931929 -1.7969623 -2.7526078 0.59602326 -15.742248 -2.2291641 0.8545867 4.5862412 2.7680042 5.574653 -9.429663 -3.6114888 14.258605 9.152277 1.384149 7.6017423 -3.1401556 -21.590239 8.730897 -5.031649 -13.7078905 -3.4417913 -6.040119 -2.1329944 1.7061754 0.7862034 10.355646 -0.19901668 -3.9493482 1.6008914 -2.7243748 5.0072184 8.255119 8.237048 1.8542582 -0.9476664 5.768599 -0.26259807 -3.5314624 -7.514738 3.5776012 -0.70963323 -6.289442 1.2529695 -4.154678 6.6323686 -1.5970639 2.0885026 16.903156 7.906133 -1.7414382 7.304452 1.985586 5.902319 3.7751582 -10.514752 1.2237966 -3.9016805 -1.2187866 -1.7871784 -4.644284 -2.2339253 4.260234 -2.919051 -2.9678905 4.2738805 5.4195743 -2.2583506 0.3536849 3.6497478 0.7221605 -4.4471383 3.323834 -1.0800108 -8.209291 -14.329425 14.73476 8.2875395 7.5769534 -2.484725 -6.4043345 -1.6665922 0.44620466 2.799033 -2.8153174 3.166209 -3.5319107 12.276339 -5.6694713 -1.5525361 -5.5615034 -1.5173405 1.0756013 -0.08564134 0.5493734 5.064899 3.132023 -4.068789 -2.4523773 5.3946295 -9.433528 -13.739795 -0.9840003 11.40916 3.8503425 -2.0268478 -3.582039 2.092508 -0.4821927 -7.836186 0.68489045 0.4707212 -1.5523627 13.671847 -8.643441 0.5060628 -0.5870011 6.28143 9.279948 7.6296787 1.7120445 -9.509225 -4.410417 9.806947 -15.094119 11.072412 8.057907 -10.604587 5.663418 1.6174419 2.049793 -12.969938 4.9189267 19.276356 8.51479 1.4421196 -4.5949936 9.301211 13.25598 -6.2848663 -2.110713 -0.64531046 5.2096176 17.279766 -8.351884 -4.9669013 6.1942253 -12.887156 1.728613 11.533416 -0.9198947 -18.035572 4.7824507 -3.8406644 4.397417 14.681604 3.4247744 4.662482 -10.100452 -9.982287 1.9016563 -3.5626252 -3.0581326 9.117013 -3.5384955 22.68814 7.6272883 -7.5440702 -7.3845005 1.9138536 7.1544266 9.327278 -2.6726623 -0.039227117 -1.2435837 6.6699686 5.527575 -4.128862 5.2129903 -1.9791486 -1.0953662 -14.162887 -4.4658203 2.897051 -4.918867 -3.3848324 -1.0707836 0.883396 1.2697387 5.2261357 1.5915773 2.0302076 4.4042673 -6.254363 2.1078968 5.5511317 -2.8188632 -0.89254963 -0.22478713 3.3112895 -9.313399 4.781222 9.491122 1.7673956 -1.3962703 -2.9724383 -2.1411986 4.7464952 5.2390676 0.55989313 4.420773 -3.368203 -4.7118745 0.29838187 4.452978 -0.45088723 4.612357 0.08880605 -6.191331 2.028232 -9.811551 -4.380827 2.9044516 -7.4251814 -7.503875 0.68382764 -2.1297164 3.2649992 -3.2468288 6.4030414 9.104686 5.421928 -0.58094144 -5.9001756 0.109725 1.1351767 1.0573194 -5.2657886 -7.352761 -2.015424 -6.91293 -6.9162097 -0.04783041 5.921725 -0.76374394 2.2535696 -3.3180666 -2.2893133 -1.8646479 4.0385547 9.41458 -1.8242171 6.296573 -0.60938066 3.5532093 2.6262488 -12.159914 -2.2045708 -1.2622691 -4.230833 -7.086658 -4.2391706 2.2497346 -7.536636 -0.4281454 3.3378398 2.672347 4.6753955 4.7313294 3.7380621 -4.5129633 -0.370473 10.144143 13.855423 2.8216166 3.9345078 3.04803 5.4685698 2.1182482 -10.414229 -8.119752 -3.6772883 7.122369 10.182264 -9.83854 -1.0870777 -3.0565648 13.312543 3.9284687 -0.049906857 -2.6101065 13.915369 -1.7807289 2.8663075 -11.360586 3.8338256 -6.329957 5.1414385 5.5792856	Astilbin is a flavanone glycoside that is (+)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has a role as a radical scavenger, an anti-inflammatory agent and a plant metabolite. It is an alpha-L-rhamnoside, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone, a flavanone glycoside, a monosaccharide derivative and a member of 4'-hydroxyflavanones. It derives from a (+)-taxifolin. It is an enantiomer of a neoastilbin.
11966217	6.913346 21.863934 4.817463 -7.6882486 7.0686917 -25.099102 -3.871801 15.953983 2.9145122 14.916802 17.550415 -15.843857 0.5730978 8.536923 5.9226704 -8.994973 8.260514 1.4473097 -35.812527 14.329589 -19.825825 -18.07781 -18.360285 -19.721008 -17.269457 9.101417 4.3682365 20.901848 -8.9155855 -15.4964695 0.087887526 -1.5522463 2.933197 17.228323 22.386667 9.921592 2.6754837 22.54637 -0.0112802535 5.207677 -12.321689 -2.324182 -5.336897 -8.300747 -21.78946 0.630506 7.0137887 0.83580375 -2.674457 11.347624 22.333277 1.2066317 14.15908 13.127561 18.988148 -7.557967 2.5376093 -0.94830114 -7.795214 -14.540503 4.1107635 -15.6337385 10.98869 21.163544 -3.1638665 -0.5294607 5.4265485 1.3340192 6.5442786 1.7477387 1.1943665 6.5142426 -22.16936 10.418169 -0.84707516 3.7368336 -18.166906 12.017867 6.3748617 6.477024 -9.958246 -9.148026 0.038257696 12.342173 2.4940867 -2.7668486 12.425179 6.483962 19.98131 -13.184407 -3.4223123 0.1584935 10.249093 2.9786785 -6.3445153 -1.0247033 14.419643 -2.5905445 7.577136 5.201955 11.834967 9.983844 -13.489835 -1.8715703 -3.902014 -0.35046613 2.074622 0.5326378 8.837746 24.63164 -19.043495 -2.600627 -15.312882 -4.0884824 13.182084 -2.5822098 -4.615656 4.091016 15.336506 16.575592 21.265303 -0.28213823 -25.23286 -0.41246715 13.5035095 -27.171824 30.675549 18.750607 -4.548289 23.469738 16.853544 -1.9048811 -19.089727 20.433414 29.004309 -0.88218534 9.4078 0.9773322 30.84433 17.063824 -3.152591 -4.818994 5.061232 17.918491 30.331547 -27.678997 -8.784168 29.472212 -26.494602 4.1048036 16.279383 -0.17373988 -26.269405 5.161154 -9.143088 6.907079 20.463238 23.793364 28.77281 -12.764662 -17.695278 2.627964 -23.592588 -11.672367 11.388696 -10.286051 31.211546 15.340659 -16.936918 0.07100547 7.5798845 14.700166 12.041024 -5.549855 0.8745307 -5.781103 28.668697 10.4486685 -5.6836205 -6.959932 1.7649553 -1.8583965 -8.100148 -1.5316174 18.060213 3.1250217 -2.9178226 -4.9727745 4.383757 0.9680021 15.903244 15.606642 3.1370432 -5.505383 -4.1244254 9.342378 4.0332866 -1.4476516 -0.4773365 -1.1328104 -9.137957 -10.336269 13.30437 16.028437 3.6471767 0.81623775 2.7355087 -4.6744547 12.120479 12.54703 2.9221337 5.0169864 3.1481998 -0.20052814 2.3548439 11.21394 -7.147905 6.734368 15.303872 -2.9645035 -5.1591516 -5.5642176 -10.008775 9.875744 -22.53711 -8.536007 -8.348368 1.2448026 -0.6038069 0.23511428 0.7182673 12.781875 -8.036706 -6.876314 -0.47623202 1.9574953 21.29033 -4.454268 -5.8023424 -6.029264 4.99791 -0.7766644 -0.2908681 -5.81013 12.259004 -0.54433745 1.6147089 -9.546802 -5.568089 2.5031028 16.77103 7.7342114 4.636135 1.59979 -1.2772663 6.443941 7.336105 -22.324883 -8.522386 -4.877341 -2.2804163 -11.218441 -6.007178 -4.4058475 7.7806587 -3.643894 10.262449 0.4819098 11.9038515 -7.412718 -2.166873 4.548976 12.814828 -1.5104527 20.984407 10.182487 -4.693055 -13.496358 3.1105113 0.049344808 -0.8086097 -5.2591376 -9.317911 0.607495 15.019844 -7.4641876 0.66126734 -7.4324527 11.446316 -2.477817 16.442362 -3.712629 16.58138 -5.8371863 4.2656894 -18.513475 -0.4845472 8.607839 7.453748 8.577051	Cis-dodec-3-enoyl-CoA is a dodecenoyl-CoA. It derives from a coenzyme A and a cis-3-dodecenoic acid. It is a conjugate acid of a cis-dodec-3-enoyl-CoA(4-).
15118774	-3.4950962 4.9024477 0.3785545 -3.066316 0.54634523 -16.916777 -3.2913334 3.0662448 7.4863286 1.9606719 8.131138 -11.928721 -4.512359 16.236977 11.093529 0.02862133 9.837994 -4.0620117 -23.896044 9.883253 -6.4390044 -14.270624 -3.3583999 -7.9995036 -0.73299754 0.13203077 0.531373 11.085464 -2.618657 -3.8761065 0.06768855 -0.6485665 6.811711 7.715261 8.573421 4.0438056 -2.338564 6.4037495 3.2304587 -2.6466258 -5.8878503 1.6546103 -3.4032316 -8.311694 3.2204406 -0.7329805 8.430851 -1.5076537 3.537602 18.208603 8.597615 -0.81049186 6.700504 4.90725 4.084466 4.0548263 -9.820506 -0.11989558 -4.0395613 -3.029818 -2.1516407 -7.0825596 -1.8604447 2.8156087 -2.8707976 -2.0961127 3.2498178 4.964593 -3.0198164 2.8896341 5.587316 -1.6085132 -4.059095 3.0078936 -3.2780685 -8.941236 -13.650088 17.109547 8.503596 8.544558 -1.778859 -8.830325 -2.6636298 0.67320466 3.6085017 -1.2536411 2.534468 -1.529399 13.907837 -6.6112165 -1.5832162 -8.198192 -1.5930871 0.36040145 2.929454 -1.124168 5.7520924 2.2301145 -5.541119 -0.3341416 4.4127874 -9.376042 -14.654296 -1.7340462 10.519004 3.3634686 -0.9097248 -2.2828605 3.595766 -2.3113167 -8.727657 1.9517131 0.4627614 -0.7181697 14.040628 -8.874242 -2.6333516 -1.5603507 7.8824153 12.485936 9.9468 2.03062 -11.760189 -5.3589144 10.588135 -14.09536 11.314564 8.324138 -12.720377 5.159801 1.5250233 3.2383115 -12.827393 5.38459 21.346966 9.306122 0.24110124 -6.5345254 10.827211 14.839375 -8.014181 -3.1461778 -0.57255757 8.163535 20.127222 -9.520893 -5.2500467 6.387162 -11.6912985 1.2041812 13.864436 -1.5251149 -20.492762 4.447469 -5.573984 7.1068916 14.93474 5.8505797 6.6382666 -10.237367 -9.950153 1.942085 -4.4321513 -4.701506 13.432175 -5.110057 24.439692 7.34254 -4.959518 -5.535253 2.579508 7.520544 10.620717 -5.2531548 -0.22793745 0.82824385 9.153034 5.308302 -4.8931775 4.808482 -1.5065091 -2.5612013 -15.148568 -4.277659 4.729524 -5.3057055 -3.799294 0.6674877 0.40147552 1.3424948 8.540943 1.7347807 2.1954553 4.6654296 -8.558336 3.029515 4.85434 -2.1787095 -2.0156581 -2.4073443 2.5411522 -9.406642 5.5103173 8.4658985 -0.18933079 -1.9405423 -3.50889 -1.8949078 4.2668834 5.0357094 -1.9854597 5.750712 -4.245253 -2.1671636 1.9402359 3.6616096 -2.1892743 5.733875 0.6031488 -7.8849645 0.5315752 -9.024343 -5.1748133 2.4196813 -6.8416605 -6.7049375 4.629913 -2.5802934 4.9053454 -5.5240397 5.2146554 9.619943 4.3153925 -0.6968868 -7.4798703 -0.678527 2.4471397 0.73205376 -5.9042053 -6.2543817 -0.66974425 -8.636055 -6.6884937 -0.3893222 7.301498 -0.19592226 3.854407 -3.682798 -2.6899848 1.3724077 2.3691223 7.962576 0.8248869 3.5891867 -0.7709268 2.614872 2.6290946 -13.946548 -0.3955366 -4.6239223 -3.218084 -9.370448 -3.9024806 5.1501856 -7.8114843 -1.099126 3.5726118 2.5156116 4.751782 5.20579 6.255698 -2.613615 -0.91321063 13.4219475 16.072199 5.3516817 5.197671 2.4966865 5.810836 0.575049 -9.322198 -8.69902 -5.1143723 5.3438587 11.328058 -10.658729 0.43597525 -2.2170923 13.793855 4.8441114 1.4940028 -1.4902904 14.993506 -1.7268819 4.5099173 -10.951203 2.9771078 -4.807542 6.6367073 4.711076	Myricetin 7-O-beta-D-glucopyranoside is a myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 7. It has a role as a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.
9862	-0.8137537 0.22682938 -0.8237761 -2.58941 -2.5031657 -1.3462546 -0.7471722 1.1752505 -0.587206 2.6801507 1.8497736 -1.3740941 1.4032725 0.28736696 1.0110552 -2.1762922 1.4238279 -0.82927 -3.9818275 -1.8077966 0.6682294 -2.3898926 -1.3911444 -3.1046615 -0.961934 -1.120061 1.397185 5.021614 -1.1063054 -2.4524417 -0.4480441 -0.9828311 0.41002095 0.931671 2.3641405 2.0466094 -0.18184692 1.9408437 0.980522 0.48192263 1.9552634 0.38151664 -0.011231944 -2.6246822 -2.497475 0.6735117 0.025792018 0.7444841 0.303396 2.682726 2.6056137 -1.2364467 2.324459 3.1001403 2.0156944 -0.41554302 -0.51256084 -1.3221283 -0.21563184 -2.3517954 1.2337098 -1.6312561 0.8958258 3.2808125 -2.673277 1.55532 1.7600329 -1.288387 1.9352701 0.7335647 2.104358 1.8874518 -4.0674305 0.6485994 -1.1311442 -0.123121366 -2.6602294 0.8780675 1.5486686 -0.97874385 -2.6553247 -0.31109235 -1.1893611 1.8107901 1.7555201 -0.88713044 0.24958578 -0.9182276 1.8098516 -0.44334358 -0.9224249 1.024668 2.5312893 1.4254053 -0.41041028 -0.044502094 2.108819 -0.06972057 0.8622541 -1.2942328 1.3398857 -0.98703754 -2.134697 -1.3628355 -1.8106588 1.2086332 -0.96588504 -0.7538214 1.4831036 1.3965647 -1.0627377 0.14716136 -4.0640717 -0.93331784 -0.67039937 -1.4152036 -0.3404308 2.297757 1.2581754 3.6654112 1.4915053 0.8644303 3.231265 0.75511175 0.2500956 -4.390065 3.2181823 3.112732 -0.6268307 2.760167 2.4705195 0.094488546 -4.159052 2.540094 2.7624102 -0.30907732 -0.89352053 1.7946651 7.1336975 3.4946601 -2.5124955 -0.61723787 -1.5592887 2.8319685 2.6772523 -7.7232823 -0.9156774 1.1327549 -4.1505036 0.62283385 -2.0031726 -0.5001548 -5.2999206 2.4708467 1.8414917 -0.6978417 1.9363195 3.3065026 4.9924827 -2.3478487 -5.2564554 1.2014347 -0.50508165 -3.6902664 0.30506772 -0.5932048 1.0068418 3.709887 -3.3262887 1.2955219 1.6520325 4.0939684 0.18639556 1.9454794 -1.781639 -1.3131135 4.5050135 4.413357 -2.2457693 -2.5942497 0.56032133 -0.092877515 -3.345262 0.4916638 2.0346954 1.0738089 -3.035581 0.9079962 0.0025913045 0.66348016 1.1862621 4.120597 1.646896 -1.1622508 0.7049161 0.11784739 2.8227136 0.8523613 1.0422304 1.7382107 -0.868215 -0.0013504643 0.9845146 2.1224723 -0.8446848 -0.8806325 1.2518649 -1.0758668 0.89788365 0.5279637 -1.5810431 0.8215882 0.2661017 -3.0068185 1.7473971 0.12400165 0.43934286 -0.7153339 2.0496738 0.14961605 0.002075471 3.8909056 -2.5896506 1.7520933 -3.674849 2.3742938 -0.90652835 1.7795186 -1.0831362 1.3563513 0.7693774 1.0020726 -1.9502354 -2.5226057 1.3326757 0.80203414 0.7809325 -1.7059247 -2.332443 -2.6129467 0.011197552 2.2710965 0.4789658 -1.0524772 -0.75504494 0.44106913 0.18583138 0.32271653 -1.9766263 1.9016508 1.3242202 0.20133248 -0.024957933 0.5149181 0.14080422 -1.2244623 1.6293913 -1.1545278 -0.4309719 -0.9871812 -0.50114936 -3.5231967 -1.4962794 -0.25449654 -0.46518737 2.7285018 0.8447645 1.514308 1.7516823 -1.0319493 -1.7002405 -1.4471716 1.2679983 2.9397144 0.17251176 1.1383643 -0.87996596 0.85461783 1.2360573 -0.24653041 -5.0196066 3.6930208 -1.2458187 -0.7674347 1.7934507 -0.7552848 0.05529465 -0.13541982 3.5938685 2.1772964 3.753602 0.9303965 2.0862997 -0.08155399 -0.5495845 -3.2600613 1.0212734 0.9220097 1.070317 1.258311	Sulcatone is a heptenone that is hept-5-en-2-one substituted by a methyl group at position 6. It is a volatile oil component of citronella oil, lemon-grass oil and palmarosa oil. It has a role as an alarm pheromone, a volatile oil component and a plant metabolite. It is a methyl ketone and a heptenone.
54672086	-3.262441 3.3504765 -2.7156625 -0.83733803 -1.4098312 -7.775206 -7.25305 0.010959029 0.9594907 0.4765572 9.954379 -9.712875 -0.80191934 17.148083 7.3888764 -0.19059739 7.5431623 1.2165127 -14.4853735 7.485111 -2.349156 -5.3755827 0.013191313 -4.9036736 -1.3037542 -2.2243612 -3.0141234 12.48023 -1.1807923 -1.7907895 3.2792597 -1.8866037 5.9549007 4.750098 2.908567 5.016864 0.25036478 2.9651904 1.2613417 -3.7801614 0.22146738 3.7438567 -1.7241096 -9.06156 5.1605906 -7.2167068 8.78678 -7.820315 3.7335875 5.288705 6.8396897 -2.5993729 4.6000366 6.4088287 -1.1448178 2.7258658 -5.8385706 -4.9302425 -5.237344 -2.9722552 -3.0692363 -3.0016575 -4.8949246 5.4653883 0.08906641 -2.8484514 2.3639216 2.0405612 0.18412575 5.409513 1.8370241 -3.6202486 -0.07054873 1.5864321 -1.3857166 -3.641563 -8.242103 14.870061 10.120025 9.5282 -1.861645 -6.4186687 0.1999191 0.5880322 1.3773452 -1.9013886 -2.3305705 -5.757047 13.537165 -3.9968197 -3.2008908 -6.4455376 0.700408 -1.2473991 2.2706637 3.1070316 2.2306821 0.46489736 -1.754165 -0.86584866 -0.46476746 -9.931457 -8.678396 -4.7076473 5.241125 4.6421447 1.2466316 -7.3171973 3.7444086 0.3295697 -4.9049463 -1.5098048 -5.4268966 -0.2652471 9.701882 -4.020499 0.34903705 -1.2506989 4.1520567 6.2787113 5.537859 1.0538945 -4.7782736 -0.9700278 9.674886 -9.968319 7.4579973 5.1713376 -6.7231884 4.317638 3.777904 2.2920036 -10.561297 3.3728368 12.475181 5.9645834 -1.0876557 -3.2232695 2.9414675 9.605519 -4.458589 -2.5638053 -3.6114895 5.597209 9.585506 -7.298723 -1.5311737 1.0695021 -6.816895 0.36616468 7.5803986 -2.889503 -15.928664 4.454776 -3.1597857 3.6882203 7.3095794 0.3168705 1.6720858 -8.5017185 -5.541196 1.1085979 -2.643004 -4.2918525 10.568429 -4.4424872 11.63301 7.85857 -3.7402604 -4.6938725 2.4729552 3.5778003 6.4377036 -2.5359476 1.6012248 -1.2553008 4.4349246 2.439135 -5.1191583 2.173925 4.479817 -1.4064319 -7.650488 -4.3295326 4.068479 -2.7859533 -6.9058805 4.792512 1.5729845 1.2455225 3.322105 -2.451473 1.8558323 -0.17906606 -5.5397897 -1.2155123 4.1751513 -4.757279 -0.94925994 -1.1415262 2.585721 -6.943948 3.3522294 4.5235133 1.7311175 0.75523835 -1.5969881 -1.4269137 5.5011272 2.6496809 -3.394755 5.864793 0.54193705 -1.4167933 4.4018335 2.1937163 -0.15214425 5.9418354 -1.5982485 -2.1710203 4.3645306 -9.426233 -5.7609224 -1.5370448 -5.898342 -3.1400738 9.906155 -3.4006174 3.2434864 -5.307729 4.8330646 9.221892 2.6889124 -2.5484617 -2.2287238 0.6136877 -3.4235232 0.92547166 -1.1176159 -2.9076598 0.249953 -7.7556634 -5.784333 -0.62385046 2.162038 -1.8881592 5.441292 0.08961275 -4.0792627 1.073325 -0.36910272 5.4214025 8.141873 -0.39619446 -4.592453 -1.6023929 2.3096066 -7.1032305 2.164818 -6.9218535 -2.2876556 -6.160055 -5.0859423 5.902619 -6.697612 -0.23059136 -3.1594775 1.8824022 0.3904927 5.5705004 5.129004 -4.7651377 0.95538545 10.602691 12.093802 -3.2144277 5.4299006 5.839302 2.529688 -1.9984546 -13.738039 -7.2716455 -10.062878 9.161347 6.487716 -5.938353 4.6227713 -0.15810025 7.3137712 0.21858633 1.4525166 1.7896156 10.475624 -4.329067 3.147266 -5.491215 -0.054055937 -1.8147845 2.588505 7.2249455	Diplotasin is a hydroxyhomoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by a hydroxy group at position 4 and methoxy groups at positions 3, 10 and 11. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a hydroxy homoflavonoid, an aromatic ether and an organic heterotetracyclic compound.
10785428	-5.1245275 5.2062974 -5.707873 -0.45949718 0.26045656 -5.9023266 -6.166268 4.3121753 -0.009017492 -0.48760727 0.8185779 -7.1495953 2.1564593 11.729036 3.7006593 -1.5699748 3.828387 4.3111815 -10.548397 4.205931 -5.093398 -0.76457083 -0.6700559 -4.8165965 -1.14561 -2.1126091 -2.9990857 6.554101 -3.5513747 -4.8453207 -1.6000651 -0.715744 4.9803047 2.5247362 2.0291243 3.4275782 1.9533702 1.3335338 -1.1524742 -1.4218985 1.0586603 0.42856872 -1.0036628 -5.683158 -1.8138281 -1.8799971 7.2522926 -2.155663 1.7824726 0.418518 6.3881016 -1.9912157 4.8672857 5.8125772 -3.5025089 -3.2321672 -3.41571 -7.6137276 -4.988996 -1.5989192 -3.6781185 1.4808887 -1.3361229 -0.33467284 -3.4444544 2.4307938 -1.0136534 1.64051 -2.0190356 3.6279337 0.57463396 2.7313685 -1.5490462 -2.1244836 -1.9647946 -2.2438412 -5.3239584 5.351985 10.38373 10.211405 3.685701 -2.1710541 2.139715 3.791323 -2.4606118 0.017746627 5.238019 -1.7225788 6.9931116 -5.4680696 -3.6604102 -4.08614 -0.12739953 -1.2419873 -0.9829747 3.657762 -0.80239785 0.4032653 -5.159194 -0.25320902 -4.328546 -4.5073547 -7.5149384 -2.648765 5.828499 -0.80618525 3.6259873 -4.9749265 -1.7100859 4.4475174 -1.50518 -6.4202533 -4.9317646 -2.3196104 8.813475 -3.0439565 4.6975408 0.48000476 5.780153 7.455054 3.4775283 -3.8051696 -8.968963 0.11533919 8.479934 -7.5235825 8.775847 5.0043964 2.6195488 5.112589 7.0395403 -2.847851 -9.56849 0.25224194 12.589768 4.8789544 1.387736 -5.766678 3.3806531 10.967733 -3.6358259 -1.3288882 -0.5410521 5.4708457 9.700194 -4.3088613 -1.6166058 3.1481147 -7.988747 0.8753834 8.1143 -2.7563121 -18.995323 0.35016534 -0.9290904 -3.3754983 6.2985864 -0.078184515 -0.21676275 -7.44586 1.952688 2.355891 -8.491479 -2.7822475 5.15803 -8.268408 8.929391 2.7852125 -1.4093267 -4.4258347 -3.3611515 -1.4341319 9.403215 -4.8033834 4.7130127 -5.2433805 1.291236 0.96268976 -1.6156473 3.4454625 6.9872503 -1.6918892 -2.4765537 -5.421162 7.282404 -6.237062 -8.713839 7.461556 -1.7569996 -1.1337812 12.050323 -0.3624493 0.00838729 -1.3451742 -6.5153656 -1.464063 3.5803711 -4.3548512 -2.3803735 -1.6408336 4.418146 -12.208615 3.5127604 0.5256217 -0.529309 5.1267533 1.27445 -5.103206 7.081331 3.6118085 0.101597585 11.04565 3.5225477 4.8557763 7.942976 1.3494431 -0.5302971 4.066384 -3.8907106 -2.6070704 3.7148685 -12.788081 -5.2856603 -5.2161374 -8.204218 -0.6118204 6.2744017 -7.3288517 4.0025053 -7.497198 0.50351477 7.1891756 5.0223026 -2.5219076 -0.7750501 -1.1112998 -0.22313395 1.2238272 3.608856 -0.2427077 2.7142181 -10.854244 -6.489358 0.46708524 0.87633204 -4.0627813 5.8105307 2.1452515 -3.9014719 2.3664014 6.2529497 6.4535728 5.0296965 -0.65749073 -6.0674434 1.899613 4.545049 -8.7580805 2.5272937 -6.904943 -0.37311155 -3.3949897 -8.627097 2.844603 -9.65428 0.28564253 -1.3718177 2.185238 0.8156743 3.7852747 3.5364377 -3.009827 0.06173963 12.706482 11.18759 -5.7199054 6.2477393 4.54165 -2.8887043 -5.6042614 -7.9470277 -8.297705 -7.75942 6.277152 4.4116096 -7.131411 0.8961694 -1.2651527 5.060818 -1.445383 0.96839786 2.1194282 9.2316065 -5.5249367 3.0467534 -3.6756146 2.8685946 1.1766776 1.8240185 2.62107	Didemnimide D is a member of indoles, a member of maleimides and a member of pyrroles. It has a role as a metabolite.
92431	-1.9506912 7.1918526 -1.1611506 -3.6774662 2.4367924 -7.8107576 -11.123719 0.82113194 -1.8306146 0.49866158 6.6675663 -5.4646482 2.5624266 7.0837193 1.0084618 -0.96144146 0.72096807 0.8439031 -14.070878 6.586772 -6.24548 -0.29308906 -1.3447372 -8.163117 -4.014246 -1.1077689 -1.4365811 9.346295 -2.6245627 -4.366283 0.7188341 -1.2800642 2.4591074 6.150691 1.6983129 2.9873638 3.5071704 4.430413 0.5226791 -2.5638757 -3.882961 1.6795509 -0.09622279 -6.342546 -4.0265794 -7.4183273 5.9111853 -4.5108185 -0.38728407 3.1251976 8.57083 1.6490175 4.581022 3.0467546 -0.1757724 -1.0326182 -1.5048717 -3.747314 -5.1855984 -2.170688 -4.09153 -1.5871924 -0.9612398 6.233551 -0.040825814 2.8003273 1.7896334 -2.1843984 2.0838819 4.4257946 -0.17518842 5.1878343 -2.3562198 1.5953479 -6.229423 0.52651685 -5.3584743 7.322679 6.6770015 8.836027 2.3569658 -1.635063 0.3879817 1.7010155 -2.0260699 -3.2587748 1.9082048 1.707238 12.524714 -1.9258833 -4.923549 -8.9963875 -0.026386164 1.7252461 0.59445465 1.8223464 2.3124642 -0.9098091 -4.546072 3.1109774 2.1698456 -1.2791448 -4.35343 -2.31773 -1.148658 2.7888434 1.1976509 -4.0625067 -1.7739608 5.8959246 -2.1971588 -5.7193756 -4.7407193 -3.2700408 4.2084117 -2.3016415 1.0465871 4.0482554 1.4709585 3.6309361 4.473455 -4.511086 -6.6547704 -1.8961198 6.8095465 -7.6312604 10.2754755 6.67415 1.1669376 1.4756296 6.4297705 -2.5035126 -8.695068 4.6277037 8.24894 4.6489635 -1.8654045 -3.505501 3.7799444 3.4478426 -1.9119186 1.2795439 1.7884094 2.598219 9.763115 -11.824091 -3.1971362 4.2598944 -7.233325 1.3089011 6.3129296 -3.7722812 -8.150253 2.7692564 0.9333901 0.46880308 4.8033857 3.4749122 2.2904394 -4.95722 -1.6179862 -0.43096995 -4.2982063 -3.1021433 2.8556619 -5.799329 12.550043 4.6779785 -3.6470153 -1.7147089 -0.71918285 -0.29740262 7.648766 -2.9475083 4.5237103 -6.9684815 6.723628 -2.4411395 -6.950191 -1.7506249 5.513065 2.101146 -3.6196785 -2.6324928 6.927087 1.4844078 -7.8353896 3.6309378 -0.26963237 1.780245 11.3735485 0.6819848 -1.3688217 -4.229548 -2.8379238 -4.797935 2.5471764 -0.7740775 0.39497563 -0.9719244 1.839958 -5.5582747 2.9649098 2.70578 0.7293111 1.7507732 -2.057771 -0.68915516 6.494276 2.8513823 -4.0791125 5.136785 3.1817632 2.4537265 6.1361413 4.951757 -4.138773 5.084874 0.9712018 0.05601199 4.2672267 -9.816299 -8.456031 -2.654628 -9.0840025 0.40488225 4.654905 -3.42681 1.5646558 -0.36477825 2.753929 11.949778 1.2705582 -4.724083 -0.69540066 2.5255208 0.7927751 2.2837658 -1.5799558 1.0522695 1.5568824 -3.4102128 -0.14892426 0.9732482 -0.39800394 -1.8824873 4.6572814 0.03890336 -6.0288706 1.0560987 0.8267298 4.814203 7.0721035 -1.9060256 -6.6306705 -0.28816614 2.593813 -5.9782996 2.2739544 -3.7510974 -1.7233479 -0.27192056 -3.7180781 1.1351032 -3.8489175 -2.4472563 -2.256473 1.0896194 0.8601731 1.3978082 3.2222548 -4.146991 1.8105295 8.712389 15.145448 -4.2486787 2.6366613 4.8025928 0.3277063 -1.0323461 -7.6634755 -8.037861 -7.69523 7.27292 4.364709 0.5144253 2.6040123 -4.5658455 2.8591254 -1.2763636 4.5705633 4.5811734 8.32 -5.5103507 3.7515023 -5.90943 -0.28102288 3.765874 1.1971077 4.4202747	Clodinafop-propargyl is a carboxylic ester resulting from the formal condensation of the carboxy group of clodinafop with the hydroxy group of prop-2-yn-1-ol. It is widely used as a herbicide for the control of annual grass weeds in cereal crops. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a herbicide and an agrochemical. It is a carboxylic ester, an aromatic ether, an organochlorine compound, an organofluorine compound, a member of pyridines and a propyzamide. It derives from a prop-2-yn-1-ol and a clodinafop.
53239705	-4.708388 11.354996 6.176167 -0.8245302 0.87043047 -32.012135 3.7928336 -1.4802136 19.577864 6.9001527 -1.3312409 -8.095664 -16.292341 12.085204 8.587955 -3.8585727 9.141599 -14.123528 -39.00056 18.05481 -9.464872 -24.436453 -17.609808 -7.4707184 -14.601883 3.929463 3.4225576 9.746741 2.9906933 -9.430674 4.045652 -2.734829 4.6717157 14.091814 27.956394 -0.42256898 -8.486998 16.112328 3.3416216 0.013972588 -18.082848 6.112399 -3.4550498 1.5335612 -4.5805526 -0.15091121 -1.7289873 11.220745 -1.2642852 34.010498 11.167075 -5.087383 16.348633 1.3821872 24.733126 0.8632414 -6.832928 15.921592 -6.1505604 -3.0427265 6.867565 -11.744256 1.4459035 8.9256115 -9.784118 -0.39650154 6.872481 7.348965 -1.6856374 -12.79048 1.0185542 7.302254 -16.481682 7.2656145 0.45065188 -11.053587 -27.284224 18.183653 -1.2347672 3.9977782 -15.137591 -11.290183 -8.52296 4.7795477 8.713711 -3.5005953 14.606106 3.5924225 12.300787 -5.6059036 -2.1803656 -0.68750584 -1.0196803 4.984604 -2.8357654 -7.867949 13.357892 5.3295283 0.867089 -6.2604995 15.562379 -1.9691714 -21.83577 -0.54124874 15.731393 7.1359997 -1.8563241 2.6284316 2.4493432 7.3481236 -12.119488 10.3696165 6.98205 -3.5317538 23.40972 -15.788525 -6.5948815 8.420599 16.574911 12.693065 15.001798 5.559158 -18.185513 -6.0329423 10.139354 -31.39297 25.97979 12.480594 -20.68453 12.740432 -0.48112833 6.5477333 -19.816341 26.40786 34.2071 7.433012 8.427318 -5.803028 24.303488 22.215014 -13.580761 -0.21418768 6.1074224 6.467795 34.71614 -10.941165 -12.857957 25.570812 -20.748568 3.474586 14.299988 6.757313 -15.362856 6.4622083 -0.31575975 8.92504 29.645653 15.443492 31.17447 -7.547617 -29.03057 2.2756941 -13.507439 -0.6524346 9.179696 -3.9119349 44.96772 12.334063 -17.440271 -0.623912 13.076535 18.565289 12.601469 -3.3289354 -5.3216224 1.2081426 19.620934 19.811417 -4.7783585 -2.728772 -17.84041 3.5631475 -15.954646 0.06965768 1.2688065 -6.714398 4.92285 -12.987372 5.554068 -1.7276461 10.400495 8.679072 4.0315123 11.050082 1.7700702 11.517109 2.7757387 1.5240259 3.4781094 3.6776226 2.158586 -2.0777285 8.9308 21.715569 8.562852 -1.2632532 -4.21283 1.3105712 -0.48644304 12.885811 3.4627967 -4.1271887 -12.538792 -6.450064 -8.737846 13.310067 -2.8428674 0.87081677 7.2311087 -10.158461 -3.8243816 -2.3076816 -0.44485432 15.319196 -6.4171104 -15.923665 -15.511036 4.662729 7.839133 7.2431993 0.4656585 4.101279 4.784076 3.0323296 -4.4698434 1.8601679 17.364565 -1.4043671 -22.232965 -10.058804 -5.9475384 -2.4271264 -1.6334636 -3.3799155 13.745669 4.404279 2.844082 -11.310849 -4.0451307 -4.2740035 5.6897655 5.325868 -10.954537 9.934386 11.022848 13.718211 0.13429026 -23.461033 -10.398255 6.931236 -12.365915 -9.63567 3.8663135 -1.7336295 3.025777 -6.207918 11.444432 8.505351 16.061779 -2.804803 1.8186641 0.2770467 1.5818883 1.3334578 24.348572 22.361044 -2.496172 -10.758009 11.457048 10.488951 0.5553125 -5.080989 3.7071147 0.83222294 15.597942 -14.300953 -9.917891 -7.0522246 19.819029 5.9113145 6.9685526 -9.619913 27.791296 -2.77305 6.504493 -23.765976 -3.7772293 -6.468583 12.936656 5.8982186	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-Galp is a branched amino tetrasaccharide consisting of beta-D-galactose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
49831446	0.5777486 3.7984934 -2.7152896 -4.395951 -0.7830213 -6.553077 -4.4083753 2.3683228 -1.8711085 1.1586238 10.234655 -8.717954 4.1684856 12.114391 6.1339846 -1.1624366 6.870825 -0.32376647 -12.063184 5.6009464 -2.1933532 -6.2979193 2.2900124 -7.408128 -0.15009835 -1.7908773 2.4590392 11.740205 -3.9097703 -3.190585 0.20481974 -2.149977 3.9905481 5.196446 3.0758555 6.570587 2.6077168 2.4086845 1.4637465 -0.15133819 0.07648943 1.8387501 -0.49766836 -8.987246 1.543464 -2.2841747 7.524776 -4.8899236 2.4758568 5.232083 6.4104996 -0.1251502 1.906312 5.100433 -1.4186559 1.4908026 -5.524433 -3.6279814 -2.0193253 -1.5603616 -2.0348992 -2.01447 -1.8333235 2.8339067 -1.6978691 -0.317563 0.47827578 3.212237 -0.6153052 1.9772463 4.02535 -0.78226656 -3.4561841 -0.36915985 -3.4472103 -4.609971 -8.194725 9.257694 9.403446 8.970459 0.15245558 -5.0582595 -0.4270556 1.1613854 0.33198738 -2.194346 -3.4311826 -4.0893903 8.675877 -3.2804284 -3.2279162 -4.787002 1.8820953 1.0162983 1.0178226 2.163161 2.7951014 1.1665845 -6.332099 0.37963614 1.7493383 -9.065928 -7.226572 -2.878555 2.322231 2.4906108 -0.4448051 -5.509591 3.0520282 -2.4166183 -3.3681662 -1.5455643 -5.418181 -3.2783854 5.3365684 -3.7234857 2.409675 1.0836086 0.9713678 6.735009 4.096718 -0.41899738 -2.5075564 -3.3151853 7.9479494 -8.0758915 6.174848 3.4910374 -4.514262 2.6894097 3.736655 0.38683653 -9.967218 0.5111447 7.898507 3.845928 -2.0209367 -3.679311 5.7020636 8.262937 -2.5269563 -1.0424131 -4.3087316 4.306302 8.96201 -9.722879 -2.8094752 2.0649855 -5.585266 0.43105954 6.2247314 -3.197838 -14.715882 3.63248 -2.2581527 1.403083 4.069201 1.88857 1.6319062 -8.477137 -4.934946 1.353531 -0.25731274 -3.7299914 8.407798 -2.7078102 9.606494 8.522448 -3.2495303 -4.5560784 -0.4760213 3.859879 5.8566475 -0.047309086 0.21276176 -1.5431786 5.4206743 1.5726389 -4.3634715 1.3422091 6.014192 -2.3706396 -8.353418 -3.4433775 2.9349668 -2.9234512 -8.47367 2.3935513 -0.9783314 2.1691606 6.244973 0.9900368 1.3997221 -1.1559756 -3.999763 -0.24351484 4.611059 -4.303943 0.9314686 -0.9869691 0.9201596 -6.705879 2.7256265 3.2816772 -1.6155254 -1.5616378 0.32921562 -2.913464 7.3930006 1.9367613 -2.0728874 6.6208286 2.4074225 -1.0224701 3.9576867 -0.082986236 -0.49668908 2.9688206 0.6647467 -3.1142066 1.6421382 -4.900475 -7.932287 0.33564633 -6.7895947 0.24371816 6.685298 -1.836505 1.4134355 -3.544304 5.428227 10.401095 0.7221349 -3.3490915 -2.327153 -0.401303 -3.2309089 -0.9536372 -0.6863845 -2.9743018 0.0012200847 -3.2515984 -2.299127 -1.3097363 1.4925959 -0.3788183 1.7999164 0.70126057 -2.7152781 2.4282715 -0.29799083 5.697875 2.9546776 -0.73292357 -3.757412 -2.4498127 4.030249 -4.4211054 0.9270285 -5.8762383 -0.33374676 -6.362224 -5.522823 2.3273256 -6.7531877 2.3349638 1.4023925 1.5201185 0.3415736 3.468299 3.0315628 -2.4934735 2.2285159 8.864734 4.883796 -3.621024 4.583655 7.373723 2.6919749 -1.139721 -10.506945 -3.6611655 -6.423606 6.765597 4.6186266 -4.2631726 4.5430946 0.9099148 4.9981184 0.7393159 1.6583251 1.362032 5.709954 -2.4371195 0.53888166 -5.7030835 2.326105 -0.08406502 1.7227194 3.844098	(E)-4,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a polyphenol. It derives from a trans-chalcone.
11560225	-0.21432829 4.870241 -4.5257635 -1.9188211 0.0043722987 -2.882728 -8.652494 3.2887673 -2.665408 2.2425199 5.365744 -5.7082353 -1.6713947 9.622286 2.9676495 -0.6797652 5.4357085 1.1261038 -8.72055 4.5574307 -6.771768 0.29909658 -1.8437247 -4.2478623 -0.94772637 -0.03787501 -1.5067308 7.558085 -4.55646 -3.207572 0.37169865 1.1216571 3.511825 5.746239 1.6889083 1.361422 1.8062263 2.4931836 -1.1504966 -2.2609038 -3.3464296 2.1720996 3.3244326 -1.0705143 -2.162743 -0.36015955 7.970568 -5.272475 -0.6968173 2.765696 3.238416 -1.1357299 3.1407094 1.0406357 -2.7393017 2.803377 -3.5264702 -1.398553 -7.3176904 -1.4321368 1.7394565 -0.19024915 0.27137625 3.1781802 -4.320298 0.5643613 -1.7239952 4.3096137 0.7249707 -0.18932322 -0.815678 3.3370762 -2.6549234 -2.9312444 -0.8536043 -2.2765365 -4.287389 7.40102 9.521242 8.5538435 0.0053823516 -2.610269 0.8412994 4.3387465 0.04332526 -3.1683664 0.9930316 -1.777651 10.3611 -4.200779 -2.792534 -4.473113 -3.4887946 2.3639936 -2.790758 5.0380282 -1.1986932 -0.25666773 -5.0657773 1.7465184 -3.454801 -6.362343 -6.54597 -0.6234007 5.8583374 0.117810495 -1.3133534 -5.8568697 -0.91639507 3.597847 -5.196769 -1.3028647 -0.4110651 -3.0562932 9.037113 -5.879825 3.3339677 2.6375568 2.7728617 7.610745 1.1980549 -0.38847768 -6.9439955 -3.3612652 8.421299 -7.0360775 9.821596 2.935937 1.6439025 4.5741386 3.9100578 0.9913831 -9.557913 5.086617 8.620508 2.644582 2.4473104 -4.480397 2.8444784 8.877372 -3.1678567 -2.120632 0.84099036 4.407129 7.579799 -3.7732592 -4.240211 6.135952 -6.6712236 1.1875087 5.4867334 -2.8731284 -7.5288153 -1.3251885 -2.6710484 -1.7098083 4.631093 0.23388997 1.6742133 -6.497191 -1.6184795 -0.6776252 -10.179536 -1.1289735 1.46468 -7.015378 9.375749 4.16776 -2.6936755 -4.1403217 -2.313214 -2.0896733 7.3508434 -2.116605 1.986074 -2.370796 1.6167572 4.053155 -3.7436512 0.5750152 4.9500537 1.4862661 -4.2038746 -0.88885856 6.713459 -1.3167205 -3.8407354 3.5926912 -1.8823736 1.3215116 11.056977 1.2718887 2.4022818 -2.022873 -4.91636 -3.5504975 0.6357726 -2.8220906 -1.0791655 -0.92659044 4.664075 -8.662664 3.4333348 4.3915105 1.095132 6.517232 1.2364451 -0.38742352 4.873184 7.6986737 0.062475536 5.1720347 0.75127155 4.705025 6.0423617 1.6871512 1.0574288 0.29199472 -5.390712 -1.3857868 3.734337 -9.94275 -7.0585628 -6.0425334 -5.0261717 -3.8056726 4.381905 -3.927833 1.809955 -2.53598 -2.2613 7.061189 1.7 -1.2958608 -0.8781956 3.2579026 -1.7020377 3.3441436 1.3766813 -0.84866065 1.0272588 -8.536563 -6.822486 0.74381 -3.2997978 -1.5378199 7.311848 2.5870297 -5.082417 0.5825155 3.5108054 5.7475963 6.65322 -0.18347803 -6.687531 2.4124627 4.6984906 -7.084096 1.5372242 -6.1771755 -3.968478 -0.9118182 -5.018274 4.404719 -7.793662 -3.136705 -3.1802657 -0.34232074 2.5117953 6.5350485 2.0211513 -1.9635472 0.008536093 8.000498 10.702862 -7.625695 0.9441469 1.0907195 -2.1777923 -2.2169962 -8.902329 -7.260994 -5.567779 6.6874127 5.2083173 -7.7194614 2.479128 -1.5314721 4.888992 -0.41704735 3.2498767 -2.6241024 8.362074 -3.2084105 -0.38971192 -5.3796186 -0.06284168 -0.43734744 0.4921905 3.0529525	(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane dihydrochloride is a hydrochloride salt resulting from the reaction of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane with 2 mol eq. of hydrogen chloride. An ATP-competitive inhibitor of Rho kinase (ROCK). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It contains a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+).
25244953	6.189677 9.294646 4.295914 -9.191389 -2.9235072 -10.819446 -6.912477 4.390102 -11.184726 8.213513 14.787928 -9.346791 5.3524456 0.78958446 -0.02107887 -7.801229 1.3215933 4.824529 -13.869631 4.027972 -7.579284 -6.9610257 -5.0206366 -12.340489 -5.532973 7.1176567 6.9238214 11.726584 -5.704454 -9.957967 -2.685773 -8.503076 -3.9380774 7.8082833 14.297895 7.9467897 -1.101601 8.158206 1.2400535 8.914708 -0.45121768 -10.799283 0.49857235 0.86338085 -9.529024 5.90178 -0.03559637 1.5475435 -5.5574145 2.9964406 12.154313 5.369555 6.4369836 7.689391 2.5259333 -4.7068224 1.3380761 -0.29513454 0.23494545 -4.543771 0.14803131 -9.234786 -0.036817595 11.381731 0.92976904 2.8289893 3.594213 -1.1303673 4.424931 -8.498489 7.036131 1.6680546 -7.478027 -0.66517556 -5.7539268 2.6127565 -6.601464 5.376914 1.1076373 5.782552 -6.491042 -1.206433 1.2095004 10.972768 2.6194623 -3.4070766 -1.9158351 2.645011 8.02733 -2.4507632 2.4213479 4.438572 5.5056863 -0.5952596 -4.185403 2.5670187 -1.0913773 -0.0828708 -2.1888518 3.2089632 6.1697974 2.3550115 -6.506583 -3.8072436 -7.15215 4.1222434 -2.1078205 1.7940339 2.8864398 6.9972134 -5.2369757 -2.519867 -12.307886 -4.309806 0.17852119 -0.059220847 -5.79496 6.1204453 8.278565 10.3032055 14.2589035 -0.89309 0.582028 0.5603479 6.604407 -16.89251 11.634981 13.746773 -3.2440064 5.9683037 11.74885 -4.617507 -6.185965 4.139838 8.02823 -5.6458073 2.0011432 -0.6505738 15.781817 2.2395427 -2.3903713 0.4196237 5.840759 9.227442 12.110929 -15.566948 -2.8983564 9.861244 -5.995391 -0.832077 -2.145551 -0.100729436 -11.802694 2.2134216 1.5498686 -1.9857091 1.0336277 9.268579 13.111417 -1.8622334 -12.749742 8.6000805 -0.30470306 -8.307853 8.64252 -4.1788726 5.902466 10.419209 -5.041904 7.074081 -2.0219307 10.935342 -1.4317805 1.7022066 -1.9526709 1.7106565 15.6206455 4.6576357 -6.373732 -10.940176 6.03611 2.3375406 -8.377538 0.61512715 6.5522766 2.9990776 -7.3107486 -0.9564146 4.77792 8.53465 6.4409347 15.468753 0.32517552 -5.256558 -0.6082109 6.4023523 5.9681463 3.9743214 7.1370735 0.70819145 -1.6637907 2.1162384 2.4295866 1.5900712 2.2659452 -5.0804048 2.4353678 -4.7563047 5.791638 -1.2914559 -2.2915916 2.3035233 6.2172275 -6.136404 5.500666 -2.6560707 -3.1941588 -6.54718 6.8672485 -2.3490272 -1.8505243 10.063504 -5.4921927 4.125257 -18.123348 3.6976483 -6.9618044 -1.7001166 -6.9625015 7.9889326 2.6351824 4.996635 -2.3299286 -5.254578 6.2340713 -3.1970067 8.048073 -4.976645 -5.7731285 -6.5216193 -0.6869018 -1.7843027 0.7209904 -6.3863807 2.2850792 4.0091467 -3.1850162 0.802919 -7.589781 10.208961 10.06392 3.6386952 0.41017178 4.4592276 1.7949808 -5.3519216 11.224174 -4.8148823 -6.826388 -5.614885 6.647938 -7.3699865 -2.4818544 -4.455363 3.237074 5.2503896 10.559878 -1.9461693 13.035551 -2.9217958 -4.8932943 -2.0266616 3.0901463 5.2494454 3.7928667 10.325685 1.7625338 2.7089257 3.625818 -5.841481 -8.3140955 5.505788 -6.6914988 1.6156814 10.901609 7.0361395 0.19568342 -1.2885451 9.080528 6.7180266 12.700997 5.1026587 5.1193333 -4.1372666 1.5222758 -4.3272514 -0.20425464 3.1473565 6.6038437 2.7525644	Leukotriene E4(1-) is the leukotriene anion that is the conjugate base of leukotriene E4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. It has a role as a human metabolite. It is a dicarboxylic acid anion and a leukotriene anion. It is a conjugate base of a leukotriene E4.
71296183	1.8651934 7.877033 0.8851484 -0.7835915 2.476732 -11.917531 -2.4243422 3.8872077 2.28663 3.9346323 3.9381661 -5.764651 -2.6548738 5.3112016 2.7140057 -2.8906033 1.770535 -1.7068413 -12.88458 5.4280286 -5.886063 -6.8713436 -5.8847675 -4.1419573 -4.7296324 2.085957 -0.56959146 4.7858195 -1.3127586 -4.4510455 -0.6529718 -1.0651065 3.0342026 4.9314885 6.8573966 2.0979972 0.58102936 4.841019 0.03604112 -0.8681284 -6.547592 3.2532766 0.10157793 -2.296075 -3.6116 0.020088613 4.6987495 -0.9768311 -1.7785282 5.1954756 7.2862124 -1.6480125 5.4005075 1.5910825 5.466505 -1.4541566 -3.3851497 -1.7714658 -5.3128715 -2.3617103 2.3793175 -2.6207113 0.35213983 2.6966207 -1.0869727 0.9132359 1.9375753 1.974909 0.21710165 -1.8536185 0.79149336 3.264703 -4.4614706 2.0179832 0.1273432 -1.5673115 -8.409686 6.0666695 2.7713459 2.796762 -0.44641268 -5.9669147 -1.6290418 -1.24564 -0.7231673 -0.9895645 5.597821 1.439462 5.702072 -1.8187217 -1.542586 -3.4126985 0.3958707 0.07066419 -2.0344093 0.3688471 6.4738226 -0.25133812 -1.1660943 -1.4787128 2.8979607 -0.44969705 -7.109601 -0.88118094 3.2776766 0.63573474 1.5169573 -2.7358758 4.4948955 2.4828892 -6.053048 -0.72795767 -0.39234793 -1.4333837 10.460351 -2.6961322 0.7887957 -1.2132802 4.829665 4.0910435 6.1249228 -0.92782676 -10.217087 -1.0195608 5.3853354 -9.322084 8.301346 6.7149043 -2.8343563 4.963353 2.7432518 2.2920763 -6.546184 5.72204 10.472982 2.867885 3.8796759 -2.3818774 5.797528 5.953888 -0.42305338 -0.471772 1.0870197 3.673408 12.178317 -4.883981 -1.7204376 8.533169 -7.7663136 2.0162213 8.574223 -0.25812644 -9.765924 -0.8406788 -1.315146 3.6945481 8.197562 4.398966 6.008535 -5.0286813 -5.282251 0.62837756 -5.4968257 -2.2624257 4.7465005 -3.7331312 13.625839 4.0029383 -6.4234595 -2.2941058 3.0185523 3.8391323 6.5726867 -2.4758854 0.6161115 -1.5762501 6.9257283 3.0962539 1.4959927 0.6661589 -1.248644 1.0129799 -6.1289754 -3.536022 2.0468621 -1.0381639 0.22115862 -3.7047513 1.405785 -0.82187366 5.2936554 2.274808 0.73607385 1.6400595 -4.570569 1.7876744 2.468942 -0.86345094 -2.5959914 -0.76213217 -2.0504305 -6.0109296 3.8905587 6.334792 4.4092326 1.6083548 -0.546705 -0.8419069 5.527956 5.6369147 -0.44441453 2.0179844 -2.4245028 -0.2547832 -1.2970626 3.2039316 -0.12169418 3.6471043 3.6766975 -3.4982452 -0.43639544 -7.707511 -3.8327103 2.2966118 -4.3726244 -5.609069 -0.562886 -2.0950303 1.4892716 -1.3224361 1.5230055 6.7127304 1.5685872 1.0592316 -2.3499691 -0.11331086 4.3744807 -1.6163244 -1.7194469 -2.987117 0.17875722 -3.21952 -1.9651151 -0.5239815 3.9951353 -0.6844794 1.1584293 -1.787763 -0.32017052 0.35027498 2.3378942 3.8737068 0.38729227 1.4732195 0.52260596 4.574294 0.6335459 -8.275747 -2.7479253 -1.9667816 -2.4679277 -1.7708081 -0.30848193 1.59525 -0.6091759 -2.6199186 0.73629993 1.5978595 2.2323682 1.9560754 0.9434404 1.9107376 3.1897292 -0.12573552 10.405397 3.4290142 3.2184243 -3.0467973 2.563919 3.200884 -0.07594663 -6.7778454 -3.3895485 2.4860852 4.0791245 -6.4419794 0.794256 -3.3278382 4.6160617 -0.10576068 2.8927798 -0.887886 7.5790176 -2.0843568 2.8979137 -5.693485 -1.3767135 0.38341457 2.325778 4.152759	4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate. It is a conjugate base of a 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate.
46931097	1.7147362 6.7370186 2.6995587 -1.850504 -3.4018276 -6.028238 -0.77674633 3.4074235 0.08828287 4.5267034 6.2371006 -3.1995435 -0.8866624 2.5557766 0.19991547 -2.0704606 3.1578112 -0.46046966 -9.429966 3.5111985 -6.413471 -5.7063384 -3.3562448 -4.013307 -6.234451 1.1185275 1.4285842 4.6241803 -2.8341687 -3.745228 -1.0365363 -2.2651396 0.3850421 4.309057 5.9314103 4.5938473 1.9177905 3.7482016 -1.8535494 1.9961662 -3.5510426 -1.3309106 -0.9491408 -3.267988 -3.6425054 2.6495693 3.945059 0.12569179 -3.0154157 1.7107426 6.4581184 0.033708747 4.4571624 1.5423803 4.546819 1.1923417 0.5398017 0.7601527 -2.8455122 -3.4506764 2.2625668 -4.722201 3.5086868 4.871533 0.32212585 0.81416106 3.8435366 0.16233449 2.1938815 -1.2623314 0.26389867 4.841129 -4.3782525 1.4741638 -1.7407784 0.6591826 -4.4786 2.5409477 1.8181652 1.4955996 -2.4615843 -3.272306 0.30404112 0.33275917 1.0132174 -2.283364 5.010554 3.7826037 5.9150677 0.25496405 -1.0347568 -2.0499668 1.009765 -0.07465383 -1.178221 3.3931973 4.3823347 0.80029434 0.5520827 1.1044816 5.12496 2.272192 -2.8884308 -3.023467 -1.6581199 -2.323629 -2.7324882 3.365374 3.3524594 3.8498738 -4.902368 -3.3787246 -2.6647477 -1.0657861 3.5381458 0.9162724 -3.3201437 -0.21326815 2.638054 2.100868 4.255238 0.75471866 -7.7059755 -0.64373004 0.8460076 -4.6372313 5.206582 6.341056 -1.2348211 3.9860759 2.384096 0.39198655 -4.8028893 3.2596726 5.404535 -0.20009938 3.0357606 -0.36302698 8.176373 0.9021338 -2.212913 -0.2740499 0.57636106 4.947453 7.48554 -7.76629 -1.04092 6.826801 -3.4581177 1.3782179 2.825535 -0.019865662 -6.962597 0.53243047 0.17369722 2.3419433 3.8575637 5.611344 5.6667905 -1.1002096 -2.700633 2.5739355 -3.8948214 -2.6298053 1.6018963 -1.601253 7.0418663 1.7317305 -4.5767236 0.89390504 2.2619681 6.8594117 2.5933607 -2.503809 -1.7204499 -1.4558765 8.304205 5.0616837 0.7691411 -2.950351 -1.0266393 -1.3398101 -4.2096934 0.51498884 1.3496245 -0.52112645 0.90334743 0.39771432 2.413812 1.1543133 2.6221316 5.960461 1.8008556 -0.98548 0.27916026 3.1647234 3.5506744 -0.36597854 -2.0568588 -0.09902551 -2.8825111 -0.5844114 4.3941917 4.088582 2.2967284 1.2577795 -1.0254428 0.30729106 3.458765 3.4617734 2.5679169 0.26639706 -0.45981163 0.2548705 -1.282552 1.291306 -1.4220456 2.381269 6.136111 0.38665694 -1.0169476 -1.6475652 -0.865512 2.8274896 -4.8901534 -3.521935 -1.2717376 1.7463567 -1.3879436 1.044002 0.13996184 4.569772 -0.050302077 0.32788453 1.6041167 -2.315348 3.567806 -1.1958289 -2.8367426 -2.4517975 0.80321324 -0.39773268 0.8307498 -3.2770865 6.153797 1.8266284 -2.3227186 0.35175493 -1.0466219 1.4302285 3.2612128 2.5855083 2.3135722 2.1327794 -0.41821337 -0.98053503 1.3335779 -4.0978956 -1.1888063 1.3132244 0.8300651 -0.7656752 0.34936774 -1.6585883 1.8573521 -0.9550129 2.2936397 -1.011927 4.0004253 -2.5099945 1.0269446 1.1966844 0.2570585 -2.071444 7.240688 4.659749 -0.5470197 -4.158047 0.38766074 1.2395731 -0.60876167 -1.2176368 -4.8400946 0.49559173 5.9394774 -3.156895 -1.3925779 -0.9422896 3.7313817 2.046076 4.5995746 -0.49437493 5.473707 -4.6499634 0.28269547 -4.2195 -3.360874 3.4825466 3.6969426 2.3844953	D-hamamelose 2(1)-phosphate(2-) is dianion of D-hamamelose 2(1)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-hamamelose 2(1)-(dihydrogen phosphate).
25244528	8.322368 6.1850605 0.89353406 -3.1982284 -6.7636766 -4.1831164 -3.3851862 -1.4634328 0.56844735 7.219654 8.003254 -4.5005617 -1.640629 6.633774 -0.8968163 -0.48498464 12.623533 -1.4464619 -4.902774 4.6925898 -4.6184793 -8.635449 -8.801147 -0.6460229 -6.8765683 1.7567205 0.9388946 11.501576 -0.10819405 -3.6773677 0.7874942 -0.37739426 -1.633662 6.2365417 9.640675 -2.5949533 -0.76935285 4.422308 -2.3554776 2.5339582 -7.3297033 2.6663413 13.046512 -2.1637738 -1.5621638 -1.165002 0.75170386 -1.9826213 -5.0866385 0.75084835 8.811839 -3.8813672 2.6818447 3.1493359 2.499225 10.037815 0.39817816 6.897784 -1.9564779 0.6308883 7.53563 -5.2960377 -4.6852813 11.413287 -2.924044 -1.680026 3.7878606 2.936234 3.9339166 -3.656582 -2.9286506 2.1838841 -7.439878 -4.275286 2.361381 -4.205343 -0.93551564 7.98511 3.6975405 4.6757665 -4.5964794 -4.3307033 -2.2623787 7.173309 3.54398 -5.798748 1.2440177 -2.1059475 8.155584 -1.9542834 3.3456252 0.21506125 -6.47996 4.199028 -5.5002723 4.737032 0.75697976 0.92476976 -6.016922 -2.363493 5.1685214 -9.805607 -7.0642786 0.44240585 3.3588638 4.534415 -6.2881002 -8.579375 -3.6229823 8.240707 -5.221715 4.147648 4.3168864 0.79388136 8.317729 -5.420702 -0.050356194 -4.2163744 7.460318 5.4068694 1.972683 1.4687067 -4.085193 -3.8250766 7.66679 -8.527014 7.7390327 2.3347297 -0.9370068 5.8614745 0.119250536 0.77815664 -11.333136 2.4298234 9.572433 4.3466973 4.894446 2.4741986 10.119872 5.6773887 -2.6637115 -1.9287877 1.6048045 5.660164 1.8512053 -5.8765364 -5.6893163 6.539612 -1.907354 -0.47228247 -6.1664033 1.2991781 -5.2423663 1.176395 6.050042 -1.1275312 4.803584 3.7819185 4.3644233 -3.2201219 -6.1719713 1.6333671 -4.226438 -2.9851642 -10.06137 -3.6473727 10.070986 2.5531948 -5.436691 -3.3142674 -2.0604336 3.3614604 1.7899383 -0.7201242 -1.7676615 -3.3015327 -0.8762248 5.8755445 0.70441914 2.654869 -1.6032233 3.8836343 -5.9158225 1.1225669 3.8924742 -2.0017629 -5.9670234 1.3334959 3.4669309 2.0454812 9.08404 5.7901773 4.3985686 -5.1258073 -1.0563722 1.6735352 8.025442 -0.9248109 2.1694262 2.562546 0.5398608 1.9429195 4.5394664 9.668877 2.1807287 1.8098065 6.3825965 0.64065635 3.3214839 7.0315385 0.5492293 -1.5206238 -4.9818735 -6.1040926 5.691187 0.56868505 -1.7569895 -6.6835227 1.947266 4.8568916 5.8147044 -3.2434142 -4.983168 0.30932608 -2.6842446 -7.7789865 -2.127185 0.47864693 -1.533632 5.888768 -1.7482123 1.0407863 2.495006 -2.9098628 2.7558324 4.884371 3.4475865 -1.0028552 -1.5494603 -8.038889 -1.1145201 -1.3011879 -6.742865 0.89598465 -5.356694 -4.5912485 0.1029235 6.7254086 -3.7587893 -4.687493 3.9719834 2.0163555 -3.030094 2.4089832 1.026201 9.120075 6.416804 -6.079052 2.7911263 -1.8271259 -7.0022764 0.2516932 -3.6146114 -1.6193228 -6.0709496 -4.4087515 2.048175 -0.86394346 6.5474224 -2.7258525 -1.1794477 1.5601615 0.073748186 10.602626 5.0322294 -2.0662591 -0.54434365 1.1778398 -5.072419 -5.037032 -10.546032 -4.488349 -3.5112095 -1.1776757 -1.0781178 -6.1416726 -9.1211605 -1.8895241 6.975548 1.7807524 7.742984 -2.6986368 11.577769 4.405344 -3.6015372 -11.904686 1.0649619 -4.724913 3.2509158 7.3200245	Gibberellin A12(2-) is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A12. It is a gibberellin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a gibberellin A12.
54725755	-1.4497609 5.6261506 -2.176049 -4.3556824 0.39461574 -7.236802 -5.0021386 4.531694 -3.5325482 1.7217176 4.229191 -4.43986 0.71163535 2.7120364 3.369544 -2.4001474 2.6561646 0.38800323 -6.5926642 4.3626285 -4.399337 -3.4842496 -0.004440561 -6.771769 1.2634321 -1.570034 0.15506846 4.4362535 -2.2939155 -5.712262 -1.904745 -2.2476647 2.9747534 3.1338785 -0.7448639 5.9100013 2.877885 2.8022897 0.31503218 2.9653249 -3.985775 2.9208891 1.5361148 -3.5235 -1.6525062 -0.85588187 6.0782547 -2.7705355 -2.855142 3.0986238 7.280098 0.43654507 2.4882298 3.8198502 -0.96115446 -1.9469236 -2.4845526 -4.5324516 -3.945275 0.47202772 0.6870092 -0.55345005 -0.399305 0.19963455 -2.4623482 4.033139 0.64147747 0.94966954 -1.8223717 2.4970891 1.6968546 2.3388956 -3.325157 0.49021953 -3.5007005 -1.2685679 -4.3722825 2.8613908 5.1645465 6.7085547 0.7758698 -4.625548 0.3370394 0.98665786 -0.88496506 -2.6060162 -0.8162267 -1.1455976 4.8807225 -0.39014024 -1.6104324 -4.72302 -1.0703888 2.6891448 0.8102125 0.6629647 1.5354854 -2.2584212 -7.373121 -0.08388814 -1.9403443 -3.1702754 -4.9666286 -3.0068474 2.77052 -0.6585704 -0.68098664 -4.4462724 1.0068445 1.388316 -1.79313 -3.8165436 -3.6609666 -1.3265293 4.7523055 -3.1827798 3.9511492 2.2473505 0.62532926 5.542306 1.6057582 -2.773493 -3.3409686 -1.638616 7.035665 -4.1995435 4.978491 5.3809185 0.026172258 0.15191308 5.394705 1.3839798 -7.556209 3.2518418 4.9748173 3.411154 -3.3060644 -6.3438563 2.4010022 5.079637 -0.95623237 -1.4672575 -1.7268238 2.8460333 8.548089 -6.996699 -1.8788422 1.9289535 -4.7317295 1.5792775 7.9506874 -4.9117084 -9.054952 1.5665648 -0.1913407 -0.9021689 3.960434 -1.2637761 0.7588471 -6.3424673 -2.4614923 -1.8210555 -3.130721 -1.5372603 5.3494835 -4.524485 9.19083 3.2951422 -4.770797 -3.9314535 -0.7748517 -2.1675787 6.202611 -0.8730116 3.291735 -2.9525506 4.5197635 1.6720858 -4.6943636 -1.0193659 7.820284 -1.5931413 -5.414258 0.024944074 2.1088395 0.9571182 -6.8279004 2.7980626 -1.71001 0.6912061 6.235764 -2.423658 0.003406901 -1.1238849 -6.3450274 -2.5629525 4.226274 0.1074558 -0.8044699 -1.8085796 -1.8549852 -8.351 0.42157158 4.013986 -1.0493492 1.0071353 3.1382203 -1.5352634 6.128136 3.8590872 -1.3729281 6.8497148 1.4469705 0.7208174 6.272945 0.1630128 -4.2335196 1.3771089 0.7113105 -2.4264987 2.2113943 -4.0970907 -7.8798203 -1.6935604 -6.356658 2.0635316 5.869686 -1.3546578 0.5391205 -3.043755 0.65030277 8.507965 0.42634904 -2.2321143 -1.8693347 0.44985163 -2.6830757 -0.3552596 1.3588957 -0.6448027 1.0988015 -3.4747987 -3.93155 0.8260213 -0.93869865 -4.302286 4.1817126 1.0871828 -4.742982 2.5658612 3.5064125 5.434061 3.8598976 -1.0174545 -5.4825783 -0.024631806 4.629897 -3.0957866 2.194009 -6.1753983 -0.77488846 -3.5947251 -4.2466984 2.3465543 -5.889995 -1.199419 -1.0994412 2.194102 1.3572453 2.631495 2.4929686 -0.6313492 3.2233202 9.186262 8.417728 -4.795075 2.7151537 4.6069417 -0.54128313 0.48833936 -6.9898396 -5.5418744 -2.7605028 5.6318865 3.59588 -2.9626663 4.2687325 -0.8816177 3.1709874 -1.3051343 4.090342 0.2379472 4.9246497 -2.9961162 1.6235843 -4.6280184 2.316145 0.6729361 1.989792 4.8285713	N-benzoyl-4-hydroxyanthranilate is conjugate base of N-benzoyl-4-hydroxyanthranilic acid; major species at pH 7.3. It is a conjugate base of a N-benzoyl-4-hydroxyanthranilic acid.
12699	-1.0661422 0.61111575 -2.9619632 0.2062459 -1.3264884 -0.6611388 0.26023546 0.995991 -2.5557122 2.6902525 1.3654585 -2.4993105 0.9942204 -1.8883927 0.67345667 -2.0496457 0.39257592 -1.7792213 -4.356711 1.786448 -1.4040021 -1.2775202 -0.63828945 -1.068481 -0.7872182 0.50943506 -0.7183687 0.9488192 -0.27038145 -4.5484843 -0.83877385 0.14741799 -0.59988236 3.314268 1.6161484 0.41489965 -1.9808626 1.8115344 1.7905155 1.1016992 -1.4722333 0.8586286 -0.46537083 -0.33398744 -1.9622577 0.5444763 0.7184156 -1.4918152 -1.4614816 0.56466985 1.4952788 -0.9419809 1.1157163 0.92008597 1.6666963 1.09645 -0.41785312 -1.171066 -1.0244558 -0.7746249 0.02676939 0.19415504 1.2588123 1.5945668 -3.032019 2.2394278 1.4931322 -0.025852347 -0.76312757 0.51993203 0.91725624 0.9224038 -3.0058718 0.17891575 -1.0362855 -0.62590927 -0.5917801 -0.50804865 1.8295523 2.738395 -1.4967026 -1.4279188 -1.7324669 2.4225018 1.4040953 -0.81247807 0.46541932 0.6452231 0.90053153 0.3475742 -0.58981174 0.76183426 -1.6282134 1.0341848 -0.9946647 0.22259444 0.70018095 -2.2600398 0.84195065 -0.3337478 0.7058766 -0.48421234 -0.710606 -0.15918246 0.53098804 -0.3385864 0.67587316 -0.67186767 -1.1456327 1.1207976 -2.410202 0.75241077 -2.2583387 -0.32189405 0.74079114 0.37815785 0.9305152 1.3655361 -0.77509046 1.2928245 0.012798816 -0.62698495 -0.78051674 -0.26029012 -0.16566159 -1.9195086 2.5023108 2.611726 0.6799141 1.2239429 3.2789886 -1.3636558 -2.7033894 2.4425933 0.331328 -1.0306451 0.54501843 -0.9084778 2.4037461 -0.10068067 -0.61539465 -0.14797586 -0.37777522 0.2296778 2.3078337 -0.6894539 -1.0851243 2.0563166 -1.4954815 -0.36182553 1.0726553 -1.2004356 -0.5796525 0.2514745 0.24305938 -0.8876511 1.4827925 -0.1494082 0.8275242 -1.1312497 -1.6049432 -0.35670656 -1.8383787 0.69027245 0.64118516 -2.2105877 3.613184 2.7168612 -1.5449489 0.23049428 0.0065369457 0.91405797 1.4917042 1.5524982 1.38186 -1.223312 2.2539854 1.6633713 -1.9667159 -1.7738873 0.63369167 -0.018531289 -1.5639699 0.2190358 0.30049837 0.9854595 -2.2517276 1.5072222 0.27425054 0.16093968 3.1314597 1.6875008 1.2654811 0.11642059 -0.67641795 0.2562128 1.9969883 0.9608369 0.9171593 0.48188394 -0.9828236 -2.293504 0.71149206 0.93004954 0.41424847 -0.49855894 0.75335693 0.84560204 0.18204781 1.3710339 -0.43491122 1.904543 1.9888709 -0.4658632 2.6623855 0.80088174 -0.91823864 1.4457035 0.27259552 1.1202767 -0.027790517 -1.5099617 -0.6061721 0.7286745 -2.3177373 0.6531211 0.16204512 -1.5662512 -1.5964918 0.6646177 0.70527554 1.3288196 -1.4359424 0.4134744 0.3552095 2.3917668 -0.4904099 -0.75016874 -0.1668847 -0.5070725 0.7871699 -0.41787267 -0.6826802 0.5426469 -2.2704463 -1.6495974 1.6497897 0.26526684 -1.4684873 0.34678102 1.6411852 -0.8945745 0.89190495 2.4750245 0.08872756 1.6399304 0.9471717 -1.3467805 0.51594293 -1.1829652 0.96868145 -0.5483343 -0.88958526 -0.42248228 0.24287382 0.24919155 0.65770006 1.111041 1.7706536 1.0805192 -2.4525852 -0.011118151 1.1184963 1.702604 1.2295756 -2.4301953 -0.22957326 0.97989625 0.78518367 -1.2394522 -2.0499604 -1.7690345 -0.26689696 0.080441624 1.4330432 -1.1745262 1.3500046 0.36302334 0.12931347 0.4126832 1.7056373 -1.9568093 0.8118294 -0.9477046 0.9831636 -1.5170568 1.6886632 1.8776166 1.6956404 0.45238256	N-methyl-N-nitrosourea is a member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by methyl and nitroso groups. It has a role as a carcinogenic agent, a mutagen, a teratogenic agent and an alkylating agent.
3883	-2.6113234 7.681042 -3.1925983 -1.2204628 4.1546006 -3.1625197 -9.596283 1.836341 -3.8734381 4.2195544 7.5387287 -7.0276055 0.7254866 12.881326 1.8826123 -1.9683205 5.590339 -0.4888161 -13.592606 6.812401 -10.148027 0.6250559 1.1227018 -7.58437 -5.7954764 0.21838352 -0.9084226 7.1754417 -1.0762944 -2.3780835 -2.8044255 2.6951942 5.0879297 7.764192 0.870362 4.61267 6.5407434 3.983892 0.14795151 -1.9184644 -1.6699017 0.20967843 -2.4765716 -4.3459053 -5.8906446 -4.728666 8.800088 -4.799396 0.54371804 1.609107 6.9238954 2.7985916 5.6233463 2.7303762 -0.029184014 0.38071507 0.23400822 -6.783772 -6.799708 -2.5995986 0.9585296 -0.27043322 1.0752059 2.4287472 -0.97114265 0.95753783 -1.4223307 1.6469935 1.6236753 3.0601988 -1.67796 4.4350104 -3.9089088 -0.07960513 -4.155122 -1.1200836 -3.6347432 5.4131823 9.284025 5.102334 5.795604 -2.9419138 2.4996493 1.3191026 -1.597332 -1.3014532 3.2802446 0.565287 8.243665 -1.5422676 -8.220947 -8.940473 2.1156476 0.095765054 -0.16767605 1.9421471 3.5024648 -0.9739424 -3.9053376 3.3696969 0.005878359 -3.2843332 -2.2717538 -2.4187565 0.57752216 3.1975443 2.8830245 -0.5532542 2.0030792 5.2790036 -4.943345 -2.668255 -4.7975717 -3.8295374 2.6772413 -4.888976 0.4228373 0.76131564 2.1881583 4.8699574 7.1511536 -4.1756864 -10.535349 -4.51803 7.0002346 -8.01676 11.676674 4.898557 1.1335515 5.2389407 7.070265 -4.1030974 -9.991286 4.6887755 9.243656 5.0000415 -0.70088536 -5.9501452 3.1941326 5.98903 -3.7597077 -0.18866706 3.1015022 10.558272 11.158935 -9.691942 -2.6560757 4.8437734 -10.082702 3.4760134 6.349199 -4.9532495 -13.089746 3.5787163 -3.4513292 -2.8095028 5.167555 4.0649548 3.558279 -8.403671 0.4967496 0.44293255 -6.398657 -3.1167457 3.6745589 -4.946562 10.018909 3.4087892 -1.1909369 -3.0533543 -2.6518695 -3.1342907 9.629025 -2.6233084 8.355021 -7.180674 7.5434747 -1.2999868 -3.196369 1.6572983 9.851052 1.0838456 -1.1384995 -4.330048 10.172303 -0.7528491 -9.610898 3.856224 3.076645 1.3170971 15.36912 2.074231 -1.8095974 -7.8225284 -4.6938195 -1.8380455 0.32473597 -3.0726566 -1.4031289 0.050771885 2.222138 -5.8523483 3.183044 3.7855787 -2.0242472 3.093719 -3.970561 -3.47448 9.16712 4.9269915 -3.8929183 10.946837 4.602176 6.3479543 8.799646 5.604031 -2.7129445 7.2024455 -4.6366243 -3.0385194 3.6462028 -12.878614 -8.466005 -6.1899343 -11.0616455 -2.3179393 7.4279795 -5.3845162 3.6449568 -3.8517904 0.4881943 14.457527 2.38801 -6.62936 -0.19823653 4.3862786 -0.13896424 2.5265853 4.245086 -0.22524902 3.1586347 -4.9505124 -2.4907112 1.2389969 -0.15356831 -1.4925241 7.175515 2.1554801 -5.1561303 3.4925356 1.9883533 7.9525976 9.081615 -0.7716817 -8.797216 1.9414278 5.082693 -10.298314 0.33162168 -6.550853 -1.8250508 -1.9321885 -7.381636 3.8069742 -6.3376265 -0.9305472 -1.3809884 0.51010436 1.5862712 4.0631933 2.4586458 0.534557 6.5535502 6.3878856 15.848363 -6.3393025 4.7898955 3.0949247 0.55942553 -3.9700751 -8.296822 -6.6898665 -10.10916 6.4504824 6.334744 -2.182477 1.9972372 -4.7786283 3.5769668 -2.0322804 5.217655 4.1161847 7.6465654 -4.704703 3.63755 -6.1944466 -0.15485099 8.07895 1.131166 3.2476413	Lansoprazole is a member of benzimidazoles, a member of pyridines and a sulfoxide. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug.
641256	1.9548209 2.7315423 0.84680396 -1.9437834 -1.6660228 -2.541524 -3.1968083 -0.21176389 -2.9493978 2.7970176 4.954978 -1.7740456 2.4758825 2.2795064 1.0550324 -1.620877 2.5571218 1.4806668 -4.646149 1.7057453 0.45079094 -1.1520954 -0.6689687 -2.347859 -2.6992822 -0.17050363 2.4280574 4.0419793 -1.463106 -1.638685 -0.17983624 -1.0026124 -1.4947591 1.0001493 5.4424243 2.0295594 0.4181773 0.41918966 1.2601342 -0.19548476 1.418388 -1.3535943 -0.42445052 0.040227324 -0.6388814 1.1044111 -0.36443084 0.031541318 -0.03500995 -0.5827966 2.0692558 1.2877722 0.855392 0.8066395 -1.1488153 -0.9083118 -2.2257953 0.5452808 0.99232394 -1.7667854 0.24248466 -0.966199 -1.4273175 2.5103884 0.7317417 0.15604033 1.2364216 0.26139152 1.8017683 -3.2549107 2.5003772 -0.040437132 -1.3979973 -0.39949918 -0.23693565 -0.24388027 -3.0388508 3.4583793 1.0604584 1.530669 -0.5032414 0.8360526 0.20011206 3.5595045 0.54355186 -0.5205997 -1.6913389 -1.5299335 3.9800706 -1.5936816 1.0372456 0.5287257 2.6786344 -0.43767536 -1.1406022 0.31856483 -0.72336143 0.6175848 -0.87652177 0.5512135 1.857659 -1.1078743 -2.024381 -0.5403975 -0.9232943 2.4427996 -0.5933853 0.39298922 1.2691331 0.7752545 -0.48646113 -0.2678644 -3.0200963 -2.942632 -0.051711753 -0.4187165 -3.4129267 2.4776075 1.2250838 2.7436357 3.0190852 -0.74962366 2.8043847 0.92686284 2.3217785 -5.3417892 2.9575274 2.2749045 -1.1845036 2.4392676 1.3877034 -1.4424578 -1.7425382 1.3086551 2.4371378 -1.5502267 0.8372637 0.038771015 3.4299784 2.1685069 -0.5041321 0.7120613 1.3970768 1.0581619 3.0056188 -4.8036056 -1.6490144 2.769792 -1.7232485 -1.0997536 -1.456857 -0.56229913 -2.9783385 1.531212 1.3950294 -1.3154786 -1.1747677 2.677265 4.0847178 -1.0002753 -3.0782492 3.074078 0.85422134 -1.0742213 2.8925679 0.55057603 1.5142046 3.7694492 -0.76240945 0.9652676 -0.62371194 3.8193393 -0.19192325 1.1974313 -1.7608463 1.5199535 3.12849 1.1658285 -0.40853336 0.07156107 0.36891958 0.4461696 -3.2385883 -1.6369028 0.8800988 -0.0746548 -1.8890878 -0.6449622 -0.12929735 0.99180126 0.99681985 3.4786632 1.2600429 -1.0908803 2.101543 2.717226 3.3400385 -0.7746277 2.2522182 1.9226933 2.285962 1.1715412 0.0006373748 -0.10921048 0.5387047 -1.3108486 0.4352877 -2.9141412 1.5160856 -1.1416667 -0.09754801 1.0662205 2.406202 -2.1314464 1.4902896 -1.498425 1.5709718 -2.0247679 1.3281975 -0.74323046 -0.112178706 2.77736 -0.9875786 0.9438283 -2.8617764 1.255889 -2.0303943 -0.67373437 -0.22112067 1.3963822 1.5470556 0.9168037 1.7174029 -0.6480528 0.7810724 -1.6958777 -0.47857842 -1.8594043 -2.4229677 -3.5790014 -2.272904 -0.940217 -0.017470984 -1.7011567 -0.44571087 2.602118 -1.6055524 0.5866912 -1.1142131 2.75952 1.5149417 1.510988 0.09024969 -0.23660558 1.2283385 -2.1768765 2.2916853 -0.55138814 -2.7451565 -1.6574954 0.69146204 -2.0746734 -1.5226747 -1.5567361 -0.60085446 1.062063 3.7544792 0.15478879 2.1591134 -0.09029402 -1.1432005 -1.3110433 -0.09875028 0.5656827 -0.9360173 3.3167403 0.48518673 2.0386324 1.2779205 -1.424271 -3.4259787 3.4247897 -2.5155153 1.2018003 1.5239048 1.8278011 -0.068143666 0.24755582 2.2489932 3.1829197 1.0806065 1.2105185 0.38748583 0.4366821 0.8569183 0.29685375 -0.32965893 1.177497 1.098999 1.0672624	(2E,4E)-2,4-hexadien-1-ol is a medium-chain primary fatty alcohol that is hexan-1-ol with two trans double bonds at positions 2 and 4. It has a role as a fragrance and a flavouring agent. It is a primary allylic alcohol, a medium-chain primary fatty alcohol and an alkenyl alcohol.
135398717	-0.8528968 4.323729 -6.2836843 -13.802424 -9.559281 -4.0807104 -7.154031 5.273973 -3.962227 9.672694 11.814097 -11.112352 10.297577 13.088083 6.602004 -10.88439 9.1133585 1.8175222 -21.773884 -7.366585 2.9453976 -9.232457 -4.603943 -13.864253 -4.9851785 -3.8781626 3.9470305 26.157856 -8.160471 -9.842245 -1.8171486 -0.6178814 3.863646 4.7732787 13.095004 9.795025 -1.4395627 6.701064 1.366008 -1.0394906 10.098689 -4.785036 -0.5908985 -14.828672 -9.935885 1.6827514 1.8924093 0.055625737 -0.009110853 8.816168 12.215517 -5.497911 11.5169935 15.411709 5.721416 -2.8618312 -5.3235016 -7.0733805 -1.697496 -9.407826 5.1539755 -8.715328 -3.0015593 15.459426 -7.000842 4.301023 5.257863 -0.72039986 9.332298 2.995243 8.841786 4.6360197 -16.10388 1.8110356 -5.08745 -0.9210007 -11.884283 8.717417 10.642653 -0.4584901 -8.963493 -1.6384451 -3.0620098 8.176774 3.1160576 0.41991252 1.1323512 -6.2280912 13.220902 -6.419373 -3.9252179 4.126377 13.744101 1.380342 -0.54615355 2.3261807 9.372709 2.1055982 4.0800343 -1.4834814 3.2671447 -6.927871 -14.625276 -7.313824 -3.3091178 6.8449464 -0.14207435 -4.8322988 7.746239 4.8208294 -6.366571 2.2807305 -18.173092 -4.410406 -2.0517852 -5.5075374 -5.234894 3.5540185 8.456587 18.870672 13.833923 1.4797008 10.816833 4.774868 4.5789676 -23.611109 14.526686 11.247071 -3.714986 13.27423 11.03871 -4.0665545 -15.660728 6.1686716 17.531548 -1.223497 -0.7647707 5.7323194 26.984514 18.227802 -13.079799 -1.1441143 -6.4145207 10.466482 10.552573 -32.89698 -5.9308596 3.4524133 -20.492128 2.4770489 -5.350662 -1.927584 -29.53377 11.162311 4.9664583 -3.1273768 10.312559 16.78466 19.881905 -12.580326 -20.07589 7.9889727 -3.5653944 -13.710569 7.387338 -2.6550333 4.630588 16.859438 -9.482856 1.7036257 5.200549 14.242501 -0.2068995 4.3182564 -9.236077 -5.0196915 17.541605 13.456903 -8.601047 -5.77307 1.7644897 -0.44301975 -13.20085 -3.8079035 11.376252 1.3661783 -11.296151 6.155809 0.7727425 3.3164825 0.77082086 18.644283 7.0412593 -6.336454 -0.032228243 1.4078529 11.480772 -1.325618 4.1874924 6.472326 -1.1045905 -3.1863518 6.6217628 8.629688 -2.538073 -2.1735175 3.6833668 -8.330276 6.339399 0.6443771 -8.140825 10.052279 2.4517355 -11.812057 7.8765345 -3.943436 4.3717985 0.93995714 10.636891 -2.730982 0.33031762 9.424421 -9.932453 7.460048 -20.372889 7.1386538 -0.070545584 1.4962674 0.09186491 -0.158151 4.223364 6.5113883 -4.4380565 -11.821321 5.5525503 1.8925371 3.9365823 -8.250533 -4.995255 -12.600055 -3.3888745 2.4649668 -3.2181277 -6.0694427 -3.5699165 3.1253269 2.1942482 -0.5752448 -5.419924 10.722522 5.3169174 0.4039881 1.5268056 1.654793 2.1946933 -4.837199 9.323504 -9.63757 -2.6797428 -6.0125904 -2.8450906 -18.974838 -9.334529 2.6255581 -1.5282938 12.015876 7.3371167 6.2728825 4.9788074 -2.3208168 -5.803341 -4.7794776 6.5360794 10.675272 1.3960066 8.935845 1.6933924 5.465625 7.8348045 -3.0508018 -21.224062 11.76133 -12.259071 0.04796052 12.30657 -4.2103705 -1.2891601 -1.0663195 18.654057 10.5860815 10.635616 6.5459666 11.802139 2.9302113 -0.48716807 -11.952954 5.7490053 6.1500998 3.7352405 7.2512918	3-demethylubiquinone-6 is a polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-hexaprenyl group at position 6. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a polyprenylbenzoquinone and a member of monohydroxy-1,4-benzoquinones.
54672171	0.28759536 7.236604 -4.951018 -4.7297997 -5.186844 -10.132995 -8.010767 1.4528604 1.254143 5.1657653 10.968163 -10.688787 3.1661499 13.489112 6.0129533 -2.5255618 9.122341 -0.53557366 -17.897043 5.195594 -1.2241822 -12.806073 -2.9892445 -3.1893208 -3.1502295 -1.9192122 1.0706953 12.060286 -3.2652628 -7.692508 -1.132614 -4.105241 1.635176 7.7444215 5.313534 6.10214 0.14734772 4.4481373 0.23092362 -0.09101017 -1.825372 3.1389885 3.5110404 -9.391657 -0.18673185 -3.1952379 3.3090336 -3.179383 0.043770254 6.1318655 9.243096 -2.2354748 3.0792773 4.4525023 -0.31729087 3.9290311 -7.242414 -1.8505453 -1.2814093 -1.5147029 1.8318433 -3.8921487 -4.558752 5.74611 -2.9339705 -0.3508693 5.2110596 7.550032 -0.24867034 1.4170574 2.5134454 0.78387094 -6.4752717 0.5580094 -0.045315124 -4.618794 -9.185187 12.3715515 8.871529 11.07314 0.15728238 -4.3603725 0.620421 6.4421406 0.035587236 -4.579887 0.13152973 -3.22556 13.264353 -5.8680935 -1.140477 -2.2382479 0.09354271 0.93545586 -2.6946962 4.2650766 4.15794 3.2154055 -6.743403 -1.2315768 0.6333616 -10.910707 -11.377689 -2.2649312 6.601773 2.2793636 -0.023554198 -8.319597 -0.35167813 1.4699899 -6.1792836 -0.809259 -3.5664048 -3.688402 8.549988 -2.01983 -0.44504377 -0.996062 2.9164727 8.051216 3.9516757 -2.115101 -4.949891 -3.5873928 7.7298546 -11.253316 9.040101 5.285021 -3.327181 5.4402246 4.26154 0.8395525 -9.26255 0.18549679 12.787939 4.735089 1.2286322 -0.75837815 8.0045805 11.540189 -2.3225071 -0.70469683 -5.0315843 2.4433703 9.722688 -10.237646 -5.618911 2.4015062 -5.931203 -2.7370965 3.7423642 -2.4335337 -16.302624 4.092323 -0.09958804 0.25137419 6.7704225 4.0806003 1.9414433 -8.054505 -3.5859675 4.0752273 -1.8849105 -3.8414962 4.9834156 -2.4927735 13.556835 6.5075846 -8.483056 -6.067944 -0.072451204 7.320943 6.272429 -0.54674083 -1.7267668 -2.2988293 6.360734 4.43572 -2.3623474 3.6392179 0.9804019 -0.5545111 -13.861778 -5.3555665 2.4086514 -1.6591998 -11.58319 5.9687943 0.45877984 2.5117965 6.616387 4.1553764 1.9309971 -1.7006245 -2.0356824 -0.59125924 9.629233 -3.1249287 0.30240536 0.3420192 -0.6597601 -7.3089085 0.6354388 6.0145464 -0.4564435 1.010852 3.6924593 -4.859056 8.079091 3.723354 -0.19440943 6.654772 2.0860095 -4.45417 4.3217306 -0.48367542 -1.9773743 1.9705924 0.6294202 -0.9866274 2.3079596 -6.1569476 -4.967033 1.2523782 -6.6809134 -3.1558518 4.7517095 -1.5650346 2.1851814 -3.192153 6.2429843 9.433133 4.270183 -5.272682 -1.2581143 -0.0030626697 -1.4377065 -1.6514741 -2.0528765 -7.598174 -3.0810306 -2.8412569 -6.106498 1.758792 -1.3673708 -5.053321 0.77823436 1.0968451 -4.3407207 -1.1307504 4.2504444 5.614582 -2.7902596 1.1017163 -2.6002715 0.38223177 3.7092493 -1.539542 2.7861896 -4.0738945 -1.4277368 -5.845585 -6.3574877 2.763956 -6.738477 -0.015283252 3.6489615 1.0016704 0.92728376 1.1638523 3.7310107 -4.068053 -1.3490384 11.635028 5.5037456 -1.9160311 3.2920058 8.962238 1.5781615 -3.4157245 -12.566383 -3.4631019 -3.2656345 8.169785 5.3115478 -3.3056765 -1.7150619 2.6178124 7.080781 3.188632 1.7369974 1.4474146 9.626445 0.26316354 -0.9341015 -7.8484035 6.128654 -2.2418222 1.5537721 7.0072246	Purpurquinone A is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, hydroxy groups at positions 1 and 8a, a methyl group at position 7 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is an azaphilone, a member of isochromenes, a benzoate ester, an enone, a polyketide and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.
50994612	3.0517378 7.5611534 -4.1465263 -4.461277 -4.8338346 -2.9417067 -5.8085704 2.12826 -1.0120428 7.4883814 8.107116 -7.784895 0.6408297 12.500499 2.8742454 -2.5680501 12.545139 0.02830175 -11.913797 4.2408786 -4.2038383 -11.061777 -8.017656 -2.8650079 -5.6764355 0.93241465 0.508063 14.27806 -2.2643118 -7.207349 -0.598086 -0.2550333 -0.7274071 7.211106 8.223214 3.9530964 -0.9708765 5.7489276 -2.14204 1.5073447 -4.4388556 -0.24244767 9.492388 -6.0673666 -4.243685 -3.1900249 2.8512025 -2.1375384 -2.3008583 5.3163376 8.020432 -1.5594144 4.47245 4.433156 0.65602124 6.349506 -0.69532 2.554635 -0.63425726 -1.1648254 4.296091 -5.240778 -3.292452 9.018614 -2.1665175 0.14109164 3.9816365 5.732933 1.6911424 0.23325723 -0.6658741 1.894916 -6.278273 -0.77848536 2.7242446 -5.1412873 -2.4146864 11.689627 6.7175527 7.9927897 -5.066669 -4.333924 0.35729295 8.855966 2.47558 -4.394683 2.7938795 -4.5512495 14.296204 -6.4615784 1.0631564 -0.053324554 -1.9811684 2.5361552 -3.207503 5.6649675 0.5416936 1.2736148 -4.4299264 -0.09561786 1.542118 -10.233886 -10.665938 -1.8264475 4.953454 3.492226 -4.399911 -6.947096 -2.627342 7.0947194 -8.201034 0.946731 -1.7300695 -2.0172448 5.8581038 -4.177808 -0.6673216 -3.1433523 4.8793173 9.874429 2.5819316 1.8728316 -5.731891 -2.736791 7.8809624 -10.524299 9.579988 3.1069734 -2.316034 8.183489 5.816385 -0.5319637 -10.381532 0.8497667 12.12833 3.3939633 2.5144198 2.5847208 11.663375 9.616976 -5.204061 -1.1776032 -1.1533695 7.478785 3.0069811 -7.860921 -7.849378 5.640144 -7.4826574 -0.54410386 -0.4186294 -2.582757 -13.237568 4.8154054 1.6537433 -2.8361688 7.674513 5.9556265 5.290189 -6.784589 -4.4163036 4.5718393 -5.7085996 -6.098675 -3.558692 -3.1276486 10.077782 3.813367 -4.6662464 -4.0206776 -1.5693115 3.728267 2.1885333 -1.2035079 -2.9416986 -3.804771 1.9981703 4.49429 -3.9890187 1.9711133 0.910005 1.1560433 -8.332484 -0.77382445 5.3537636 -0.7371232 -8.152659 5.473326 1.5948294 2.5458233 8.548682 7.1906204 3.829638 -5.1209283 -1.7114205 0.29319304 8.405137 -0.87108505 2.204895 1.3407232 0.13283107 -4.967543 4.723136 8.7939205 -0.038346153 2.5679667 4.2047915 -2.3055067 4.537296 4.6534877 1.1177837 5.7162642 0.30917662 -6.0229635 5.9478655 -0.61268157 -2.3803172 -2.8510802 1.7260646 2.2055225 4.311695 -3.4388843 -3.936437 2.2433736 -5.776681 -5.351778 1.5850921 0.13980617 -0.25625256 0.65843356 -1.3286355 0.6872927 3.8589873 -6.4869866 2.0966277 3.1504421 4.0615444 -1.3789128 0.10259615 -8.428314 -4.0117 -2.7049758 -7.0883856 0.2366978 -3.849781 -4.7718115 2.5366993 2.375322 -3.6341546 -2.9289832 6.385644 2.8607073 -1.7481983 1.9043852 -0.9716483 3.4498465 8.849935 -4.795816 1.577342 -3.59791 -5.053566 -4.036438 -6.802483 0.8159885 -5.9952173 -1.5222297 4.462101 -0.91583157 5.0027614 -1.4003487 -1.2869332 0.08575326 -0.18709189 10.786518 6.1702385 -1.6598979 -1.1646767 2.789348 -1.4891157 -7.3143487 -14.145593 -4.61807 -1.8305092 1.9285327 3.504602 -6.0503716 -7.7994685 0.30709866 10.551959 2.5597014 3.991479 0.262415 11.839023 3.3425226 -2.079726 -11.400944 5.7375965 -2.1811209 1.311233 8.672105	Smenospongines C is a sesquiterpenoid isolated from the marine sponge Dactylospongia elegans. It has a role as a marine metabolite and an animal metabolite. It is a sesquiterpenoid, an enol, a monocarboxylic acid, a beta-amino acid and a member of monohydroxy-1,4-benzoquinones.
104598	-2.7941606 2.2988384 0.12628587 -1.8026357 -0.90908533 -4.9488254 -4.915756 -1.196248 -0.5140482 1.7894218 5.0919905 -4.087339 1.3218902 6.5287137 3.1037424 -0.672183 2.0792842 0.4515953 -6.862403 3.522687 -0.11350834 -1.2623974 1.0510741 -4.288871 -1.8312957 -1.5398494 -0.9774599 6.893764 -1.330603 -1.5512942 1.9689547 -1.7742264 1.6555252 2.3298311 0.7935142 2.6704547 0.20901728 1.9691895 1.2029902 -0.90247405 -0.14610183 4.2295446 -0.13753828 -4.743929 0.95125055 -5.4903502 3.5238934 -2.9093294 1.3536828 3.1191843 4.6318583 -1.9461378 2.3602643 2.578539 0.7722615 -0.0901956 -1.2352427 -2.664435 -2.7473588 -1.3240774 -3.0322783 -1.3131471 -2.367354 4.149199 -0.26739034 -0.8388096 1.1495255 -1.0189711 1.62012 2.3322377 0.6174125 0.9852757 -1.7688891 2.0557375 -1.8095522 -0.9957223 -5.6197853 5.7587295 3.4940686 4.3260403 -1.708279 -2.6134753 -0.2457446 0.06552764 1.6002247 -1.2182205 -1.20823 -1.6817111 7.3289404 -1.9692752 -2.3805447 -2.0684874 1.4004147 0.9199182 1.8083946 0.79913783 2.6934972 0.018716909 -0.220197 -0.8992402 0.6659534 -3.7481046 -3.314369 -2.531951 0.12194453 2.0656877 0.40162063 -5.939243 1.2842472 2.9743905 -1.8989952 -2.0467098 -4.861318 -1.3154513 4.4244676 -1.4096148 1.8189479 1.5425159 0.66547453 1.8194997 2.1820195 0.07470775 -1.1701922 -0.27314878 3.9173133 -6.894065 4.56404 4.178843 -1.4066536 2.6105547 2.9890215 0.9822296 -5.58009 2.8653803 4.984457 3.2426314 -0.62602776 0.43481892 4.3206887 4.05829 -3.102026 -0.6026966 -2.7871125 1.1686666 5.981327 -7.896644 -1.0304167 1.3576155 -3.593023 2.3651052 3.7696006 -1.3958306 -7.2426205 1.920001 -0.74045455 2.9628081 3.7555428 1.3502631 3.7972481 -4.6333885 -5.622232 0.19483833 -1.7570473 -2.4905703 4.670981 -2.4130163 6.6762166 4.611795 -3.971003 -0.1874386 3.059504 2.514392 3.105626 0.86367273 1.6747208 -2.4108987 4.0526056 3.6901822 -4.479153 -1.4842052 3.0970094 -0.11937923 -4.014227 -1.4543948 2.5978327 -1.0248044 -3.8356762 2.64771 -0.079010084 1.2716466 1.8590202 -0.43016604 2.0023127 -1.1690961 -0.80634004 -0.4245978 2.2834663 -1.1442767 0.9527518 0.21364462 -0.27389285 -2.7159941 1.1719607 3.1956134 0.25362024 0.12108437 -0.5236129 0.7162837 2.9979002 2.9362998 -1.9304774 1.7861702 0.9056988 -1.8573064 2.0468352 1.6660389 -1.8462602 2.6045368 1.7770091 0.186207 2.7645774 -3.2323852 -4.4901214 1.2819403 -4.7869883 -0.109802864 3.94958 0.33864135 -0.9987241 -1.4286103 1.9191089 6.229041 -0.92102295 -3.0747483 -0.6266918 1.9036434 -0.092077166 -0.059746135 -1.4427211 -0.52197766 0.30068937 -0.3553125 -0.36721852 -0.7127545 0.43702608 -1.5924311 2.3389523 0.17311463 -1.7985601 0.52116215 -0.31529602 2.3959 2.8403966 -0.71565396 -2.156867 -0.7978562 0.20516549 -3.095638 0.6826341 -2.3065279 -1.035587 -3.0112262 -2.8663065 1.1124936 -2.6297228 0.08910532 -2.7661195 1.4449146 -0.30266684 1.7398344 0.29436517 -2.5674384 1.413358 4.7023797 5.8778224 -1.9031941 1.2755741 1.8211975 2.1422358 0.56767005 -6.070444 -2.9209042 -4.735296 3.6560824 3.966399 -1.482315 4.2518463 -0.6585709 3.4668016 -0.17305793 2.4139113 1.4171562 5.498187 -2.466197 2.338966 -3.233097 -0.7122698 -0.8437786 0.95630115 4.5666094	3,4-dimethoxybenzyl acetate is an acetate ester obtained by the formal condensation of (3,4-dimethoxyphenyl)methanol (veratryl alcohol) with acetic acid. It is an acetate ester and a dimethoxybenzene. It derives from a (3,4-dimethoxyphenyl)methanol.
67221	-4.55548 1.2231009 -2.8668118 -1.2624912 1.8567624 -11.1591 -4.3759427 2.4984832 0.14498071 2.3391485 7.89283 -8.296757 -1.7999182 7.973741 8.734599 -1.9830372 2.0900753 -0.6601822 -11.945269 4.982289 -7.454887 -4.6946588 1.9823306 -4.7296915 2.573723 -1.3746074 -0.6931056 5.53247 -6.5647473 -2.108538 -3.5578883 -0.4981575 2.0973485 7.259668 -1.1841638 5.3735485 -0.85904574 3.9317684 0.48092824 -2.4758961 -1.8945128 0.14231186 1.6561902 -1.5730013 -1.7907631 -0.24649629 9.334107 -4.468476 -1.1018298 9.710115 3.6580758 2.5971627 5.1034164 4.355357 -2.175231 5.3596396 -9.298818 0.25782454 -3.8524535 -3.1160002 1.0367428 -1.330688 -0.5329377 -0.6030765 -5.3888307 -0.7392725 1.8626184 2.694667 -0.30951554 4.2466083 5.5420523 -1.9782587 0.38327816 0.3481446 -3.6292353 -5.2817245 -7.092963 9.798126 10.245427 9.031725 4.309413 -4.371231 -0.98834085 1.6715504 0.049254045 -1.171704 -4.062128 0.5523253 7.986025 -2.0922096 -0.32021585 -5.9333787 -4.1912565 1.5096613 1.9934095 2.1268866 6.5493727 -2.1918445 -5.627174 3.1382468 -5.138603 -3.4447227 -8.723318 1.498044 4.276425 -0.29490748 -3.2867057 -4.205516 3.2557807 -0.46567726 -10.920576 -0.3908265 0.9580556 -3.1749997 5.4927144 -1.7437953 2.273694 0.6939117 -0.69667614 11.04797 5.335748 -0.35011855 -6.481334 -7.0491433 7.702241 -2.7095935 6.4139695 1.9453471 -2.9385476 2.738904 2.4110906 -0.81808865 -4.711825 1.0561227 7.0013714 3.4226134 2.2360387 -6.196107 3.2439961 6.3050723 -6.009827 -2.315028 -0.7469445 1.2707764 11.112533 -3.0114608 -5.116113 2.267036 -4.0710807 -0.16190697 9.638381 -6.4991946 -6.2408686 -0.9949209 -3.1697967 2.656666 5.471202 -0.7894144 -0.26067182 -3.7307594 -0.35299027 -0.32937014 -5.2363305 1.4747903 6.081578 -3.5265694 8.562512 1.3347355 -3.9559937 -5.094699 2.9346151 1.1915431 6.5962358 -2.2038085 1.3722037 1.1803372 6.618598 4.3680854 -3.1918416 2.2514277 2.7171803 3.3808725 -7.0885334 -1.4117528 3.7140882 1.0517156 -3.6357856 3.5443473 0.37706798 1.5441327 6.811826 2.2983904 3.515104 2.6791558 -5.2482324 -3.0891645 5.4427543 -1.1000762 -2.8188517 -3.4973278 -0.04551369 -11.695583 5.7129006 4.633946 -0.37469354 2.8768 -1.1651798 -1.1929419 5.111824 6.118441 -3.943511 6.432914 -1.5127622 1.863312 4.8685193 0.7361758 -0.15790287 1.4245274 -3.7563493 -3.8010514 -1.5137506 -6.5279074 -6.617337 -0.26400793 -2.9724548 -4.638437 5.3191395 0.7289154 4.213605 -3.0948005 2.9149518 10.985828 1.8003713 -0.4748787 -3.0894327 0.5637331 0.51885575 1.7700428 -2.0071359 -2.546606 0.63047194 -4.8544316 -3.9103012 1.1971823 -1.5302055 -0.64100593 6.4426737 -3.0441775 -3.1835694 0.22894132 0.6940885 7.218492 4.1941333 0.9389724 -6.293425 -1.2558984 1.9886901 -4.164587 1.2889215 -4.670992 1.706763 -5.2846565 -1.1740695 5.0934916 -6.0666795 -2.4932811 0.26306087 2.5597606 -0.075616986 6.5523987 3.0103643 -3.597233 -0.43675658 12.168203 10.240011 -2.3971202 3.2670233 2.3713384 4.722212 -3.1236498 -8.760404 -5.808447 -3.2120464 7.539895 10.320094 -7.8927298 5.9813123 -1.2835191 9.338617 1.7435409 4.988536 -3.172425 7.4045167 -2.2952812 0.24282846 -3.396085 1.1485064 -0.8682406 5.8431015 2.8259096	Chromotropic acid is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid substituted by hydroxy groups at positions 4 and 5. It has a role as an indicator. It is a naphthalenesulfonic acid and a member of naphthalenediols.
20055981	4.5434995 8.79296 -0.07685241 -4.9002943 -6.0560265 -13.836483 -10.569378 -4.8461018 6.4926815 7.2698593 11.400137 -7.6492486 -0.57737744 18.793083 4.629684 1.2994802 15.134546 -2.4301314 -20.086443 14.235775 -4.0074024 -10.291241 -9.333183 -4.9508295 -13.05774 -2.4855888 -1.0223618 21.808273 -1.1476631 -8.165032 5.5025706 -2.384255 -1.4502355 11.97915 13.942708 -1.8246121 -2.5727866 12.440488 -2.9857097 -3.632086 -7.9001155 12.576114 7.2744327 -8.368622 1.2526946 -12.324824 3.235631 -4.369383 -1.0754164 9.755104 13.733614 -11.468334 7.165933 1.7525918 6.992197 4.5988326 -5.865592 3.6946695 -9.9714775 -2.2713597 6.587011 -9.037232 -6.3322434 22.381796 -3.6629486 -4.784954 3.8407419 1.532409 7.0193434 -0.82798994 -9.080112 2.388544 -9.144397 4.9843497 3.3215744 -4.42305 -14.823555 16.90115 6.018832 14.433544 -7.402302 -5.4423103 -1.6042695 8.500132 0.26119512 -10.571773 4.05893 -4.1908956 22.206009 -5.9512863 -0.0663878 0.33495113 -0.2254095 4.7427883 -3.38533 5.2265797 5.555224 0.7382504 -1.3238214 -6.2475734 3.6355114 -9.954641 -13.572331 -1.2759063 7.047392 8.938247 -0.795362 -21.811972 -7.3308244 16.125816 -6.1956778 0.29814225 -1.3426647 -1.1947 18.084389 -6.931929 2.5684142 6.158977 9.033979 4.8704762 3.6907036 2.336272 -7.5351734 -2.0011833 14.040271 -24.057896 18.773947 7.1561065 -4.7862077 14.007969 6.4556656 3.1604803 -18.852144 15.795762 17.81919 7.7247915 5.0987916 3.5852578 13.601107 14.736928 -7.826285 1.6634494 -4.559837 -1.9594791 11.863353 -14.02553 -7.8241515 12.00662 -8.231657 3.4464579 2.1869798 3.1437063 -12.855403 4.1297307 3.4444225 5.0377045 11.748124 8.741983 16.516514 -7.883652 -19.30223 -1.3546928 -9.7923355 -3.628158 -3.2984705 -6.2839603 25.83839 12.577901 -20.962255 -0.8435145 10.490588 10.563435 6.8081574 5.49889 -3.2581446 -4.9543185 8.310837 15.113228 -7.4282694 -0.51315165 -1.3031226 6.7566037 -11.43602 -1.5532542 6.1318254 -3.4570837 -7.006867 3.852914 2.6634047 3.1289227 8.362462 2.9068222 4.5147386 -3.5917466 5.598541 -0.24721158 9.486902 -2.3466873 4.3389764 6.7630744 2.5845232 -0.791838 4.5050306 12.757371 9.462297 5.3556128 6.6039042 3.896226 6.192655 12.489869 -2.89156 -4.2162437 -5.0824785 -8.942039 -0.22470027 6.966257 -2.1670172 -0.033005983 3.7595873 0.770401 6.2007413 -10.434088 -7.200526 4.440178 -7.0033937 -8.1753 -2.1513731 2.7945628 5.05893 4.374439 7.425049 8.006335 1.5636706 -4.3999057 0.5143385 8.150502 3.6141272 0.68026364 -9.071526 -5.9066133 -4.0892897 0.76446563 -3.0499992 2.9146385 -4.1402025 -6.034459 2.5206668 2.2347608 -4.7125564 -6.252756 1.340684 1.7922418 0.69622004 -1.6291611 -0.44132155 8.1287565 -1.0172201 -8.990228 1.6233932 1.7912462 -8.457581 -0.8997986 -6.635432 -0.85204476 -3.237455 -6.1667686 -4.9740987 0.3965349 4.6555905 -1.5253094 1.6697918 -7.1390405 -0.32047683 9.1057415 17.153032 -3.8219619 -1.3421024 -2.3445623 -0.31714478 -1.244922 -12.343317 -8.814238 -9.406285 8.125462 3.0293238 -8.360333 -1.4422626 -4.659876 6.5465703 -0.6871977 5.365766 -2.609632 23.719585 -3.2217033 0.82089895 -17.330103 -1.4509249 -3.9936893 4.514013 13.413566	Foresaconitine is a diterpene alkaloid with formula C35H49NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite and a xenobiotic. It is an acetate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a benzoate ester and an aromatic ether. It derives from a hydride of an aconitane.
135563687	2.0691807 1.0367714 3.3762395 -2.4132707 -5.529015 -6.699763 1.7092108 3.315284 -0.6736319 5.6647854 1.6375409 -1.2659067 0.69372666 -4.3613677 -1.9357145 -3.2105715 2.4259477 -0.81706387 -2.8920016 1.8820453 -5.8173857 -5.657402 -2.0163019 -6.3629117 -2.9348276 2.2639241 3.7451158 4.9792233 -2.8551996 -4.4968233 -4.938495 -4.045508 1.5661311 3.9064403 1.4442548 3.0973446 1.3661066 4.576809 0.23399022 10.203249 -3.7863274 -0.9908546 1.9135684 0.24115542 -3.5025887 2.5257783 1.8867683 -0.7229106 -4.1561894 0.00090777874 5.8547764 1.1622614 3.7120214 3.649436 4.750587 3.0204709 2.2845247 -1.2264555 -0.76255697 -0.690698 2.8950458 -3.7649267 0.5268718 1.0292157 -1.5485888 1.5737171 2.9676611 0.71555775 2.6456995 -1.0827583 2.9379795 3.516287 -5.956188 -0.67237663 -3.0553362 -1.9896839 -2.6587536 -1.8411674 0.4582617 0.6595146 -2.4594004 -5.249619 -0.84044087 0.1841734 3.2221441 -2.0213692 -0.7220873 6.568454 -0.9468673 1.923462 -1.1656544 2.1168256 -0.41635317 3.3031387 -3.3599157 1.5418048 2.6070387 -1.3725638 -2.1365428 -0.49977198 3.2688577 -0.17249723 -1.6282668 -2.6978912 -3.7754695 -1.7335963 -2.3711138 -0.101528615 2.0064726 4.1805916 -1.3260384 -0.6614089 -4.2173295 -0.37654313 1.8893147 1.111813 1.6507968 0.1674662 2.007528 1.1583205 3.2537394 -2.356433 -2.6979327 -3.4972124 -1.5034932 -2.6075265 3.9198413 4.6989183 0.0055648834 3.1824105 3.633108 -1.2593651 -5.125967 2.4682946 3.2846336 2.3225503 1.9909164 0.18133752 8.835841 -0.17557673 -1.7762952 -0.63404447 -0.1599681 5.8672347 5.9717107 -7.095483 -0.5705662 3.82317 0.6878524 1.4109833 0.3522557 -1.8839556 -4.1652646 -1.3197706 -0.01968959 2.238504 4.7257657 1.9577503 4.443054 0.8229265 -6.9008317 2.593863 -1.6320069 -4.2149014 -0.9881684 -5.7665462 6.3384047 4.120727 -4.698017 1.8012145 0.691437 2.970466 2.50342 2.2664325 1.894597 -2.1252074 5.8090205 5.9856024 -0.30683124 -3.7737432 5.6318607 -1.5633376 -3.9755177 1.4652071 0.5125417 -1.0650579 -4.8507175 3.2255602 0.99222136 2.459995 6.268813 5.2931094 2.6339664 0.092745125 -3.508429 3.818299 4.2974095 1.1610795 -0.20243523 -1.6235331 -7.229975 -2.2237349 2.8703012 5.665507 -2.3856091 -2.1934369 3.7837458 1.4777331 3.314755 3.768044 1.1745801 0.3447875 0.70700794 -0.18859202 4.3937354 -0.81911844 -6.3028975 -2.741514 4.0218906 1.472075 1.2656672 1.7007246 -4.143782 3.41015 -7.178006 -2.1819777 0.6813616 3.3871183 -1.9986188 -0.5648929 2.4895775 3.4908555 -3.4704416 -1.0975578 1.392251 0.8493531 4.612464 -2.6623685 -1.5183772 -0.28810132 3.7616913 0.7667226 -2.4992478 -1.1651438 2.6486478 -3.267638 0.3271452 2.5215755 -3.2120874 -0.61604667 5.9992585 3.6515317 -1.2471166 2.5340753 -2.8031151 0.66140014 3.6470416 -2.9492228 0.476709 -1.3470076 1.8432025 -3.3270617 1.0046393 -1.9459169 -0.5778214 0.66427225 0.95910245 -0.6720687 3.8380384 -2.3955324 -1.6213789 2.956664 6.1587133 6.245822 4.2529473 -0.73420364 -0.15375467 -2.1140206 -5.212468 -1.5108539 -3.9139347 0.55478376 -3.358764 -4.093011 2.5406985 -2.7829437 1.233349 -1.4046642 1.8695165 0.5057323 10.022738 0.030548852 3.6438599 -3.0797057 -1.1259818 -5.0489707 -0.17169331 2.7907765 7.672844 2.1202044	(2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylate is a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate resulting from the deprotonation of all three carboxy groups of (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; the major species at pH 7.3. It is a conjugate base of a (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid.
23621393	5.4515696 4.8505187 -3.2395577 -4.2840247 -5.31878 -5.3796873 -5.0385027 -1.2755018 0.07233004 7.7942834 6.333126 -9.978274 -2.379319 12.605122 1.540026 1.3798206 8.06667 -3.5518227 -9.175534 5.3794847 -9.764491 -9.085031 -9.027698 -2.829663 -9.345111 3.424011 0.49097 18.386358 -1.1238734 -6.2152247 2.7762651 1.220817 -3.596261 6.6385374 13.749757 0.95184594 -2.9044886 4.180886 -7.2810054 1.6613659 -5.7041492 -0.36947173 10.429805 -2.725899 -4.010092 -4.615217 4.017905 -1.0571423 -1.0876611 7.2373896 6.043228 -3.3037128 5.0940537 -0.14903934 2.7720275 5.2158813 2.1847205 6.6034164 -1.0190881 -0.9999416 3.7342067 -10.006157 -1.3548652 12.076561 -2.3716226 -0.88061017 4.1329975 4.8961267 2.7270088 -5.2820125 -5.325389 3.4010954 -8.188765 -2.073282 4.2500544 -5.7282577 -2.9290824 12.590996 5.268406 5.5399337 -4.7534523 -0.4590077 -1.5669761 8.5768385 4.7081017 -7.5515714 5.5632024 -5.081882 16.922224 -6.300627 3.0056772 -2.1853538 -3.0312538 0.4430506 -2.8991427 7.2544103 -2.1012084 3.5524662 -3.5559652 -0.32739663 2.3685753 -9.265169 -8.296785 0.7461816 4.70957 4.9532046 -8.682552 -6.1600747 -5.33484 8.9443245 -9.2185755 1.9276612 1.0796882 -0.4753152 6.2819734 -6.2530165 -1.2109957 0.3781197 6.8495336 9.895428 4.247582 4.8750362 -4.0669293 -1.1941028 6.587062 -13.533192 11.431888 6.8380866 -5.301782 7.853095 7.4947705 0.17716065 -12.227901 2.4128768 8.849075 1.9404938 4.773746 5.0435047 11.5760765 7.1734195 -8.97668 1.0765516 -0.5295547 6.2316365 0.5057937 -7.750621 -6.902852 6.310602 -5.906823 -0.39216334 -5.278931 -3.4136517 -9.500401 5.4247565 4.3249416 -4.958373 5.413465 5.419874 8.116861 -4.2681556 -6.2732363 2.832868 -6.8388796 -6.296588 -10.505256 -1.8254622 7.974341 3.007601 -3.8501 -2.0308883 -1.1023775 7.228469 -0.31131136 3.1505826 -4.930102 -5.346945 0.14482632 10.114471 -6.04115 -2.0651486 -1.2714329 6.131224 -6.777198 -0.17459698 6.3314934 0.9779848 -1.89815 2.1756296 2.8837233 6.204371 7.0586343 9.046239 5.4837356 -7.8953605 2.5895298 0.8415997 6.795252 1.7859061 3.3052258 4.318629 3.756897 1.4065444 7.1930237 9.048083 4.097873 4.7266855 4.071088 -1.4341754 1.2501426 5.277382 0.5127995 -3.417176 -6.0713134 -6.357219 0.74950576 3.1571984 1.2272925 -3.656002 -0.22982743 1.0617398 4.3858275 -5.8719215 -4.7240415 1.0521021 -2.6076539 -7.009275 -4.0768223 1.4504958 -2.0269794 6.5508757 0.693907 -0.91609097 3.8107693 -2.845145 4.557814 2.0072713 5.1626143 0.6365862 -0.16734096 -8.461456 -8.355544 -0.8371258 -3.3589878 2.4251568 -3.9137988 1.1972356 -0.575191 4.9797006 -3.4408123 -5.23273 4.3263035 1.4317437 -1.7455614 4.1278105 -0.72752434 6.9102335 6.0196047 -3.5277023 0.19175608 3.0512648 -6.7993283 2.049851 -5.6175857 1.3728671 -4.121626 -1.6160939 2.6521711 -2.4779837 7.0193996 -0.25833786 -1.3388861 -4.65632 -4.328024 7.1401043 8.5012245 -1.1180892 -0.7024317 -0.7836696 -1.5775666 -7.8790145 -12.033985 -2.7751412 -0.4433592 2.2502155 3.0232093 -7.6716957 -11.82215 -2.26296 11.068657 4.514775 3.9361453 -0.50288033 13.0558815 -1.7714866 -5.1193423 -15.178893 0.17352384 -3.165536 0.032551244 6.4691577	4alpha-methyl-5alpha-cholest-8(14)-en-3beta-ol is a 3beta-sterol that is 5alpha-cholest-8(14)-en-3beta-ol bearing an alpha-methyl substituent at position 4. It is a 3beta-sterol and a cholestanoid.
5463904	3.1967223 3.27221 1.2879874 -3.8658214 -0.11383593 -2.601616 -3.1584187 1.9060465 -3.894377 3.2568018 6.320215 -4.2818007 3.0497367 -0.64845276 -0.4222802 -2.5971065 1.2820213 2.2264426 -5.769718 0.7086276 -1.5827892 -1.6143533 0.8302331 -6.0824285 -2.593385 1.6393733 0.9407286 5.687314 -3.411159 -3.9288042 0.30614495 -2.747085 -1.8709083 3.1436584 5.2936935 2.835084 -1.0894887 5.9822707 0.27923584 3.2589638 -0.34974957 -2.4124784 -0.6207073 -2.390059 -3.80409 0.060976 -1.1148756 0.8909426 -0.35703492 2.7925222 4.430022 1.8006746 1.8057314 3.2346258 1.6692538 -3.3529465 0.33152196 -0.80728996 -0.0007739067 -1.3483485 -0.99014205 -4.589817 -0.054085575 7.1851273 2.343513 1.6504991 0.4547922 -1.1137638 3.1408637 -1.4039793 0.52360433 -1.384196 -3.653109 2.104724 -1.4464076 0.59439456 -2.5940683 4.5318494 1.4848418 1.6425211 -3.495176 -0.31006563 0.13388103 4.7891073 1.0450083 -0.47597826 -0.30545366 0.7448444 6.852606 -3.5457768 1.131537 2.8646204 2.8881195 0.28853396 0.1956357 -0.45788237 1.6155298 -0.40944332 2.6368232 2.715671 2.3544328 1.1015332 -2.438833 -0.20223528 -4.5779777 3.132329 1.3186626 -1.0505805 0.8929597 4.5715227 -1.9068967 1.2134076 -5.8362865 -1.9324507 0.7455281 0.35077253 -1.9766709 3.6639767 3.305811 4.165779 6.0363855 0.2753534 -0.68661183 -1.0619181 2.664194 -8.217624 4.36572 5.641988 0.5041094 4.3546824 5.431469 -3.6182737 -3.6587982 3.54582 3.954871 -0.294434 2.108095 1.4745451 6.725947 1.9773407 -2.2566884 1.029667 -0.9114922 1.6285487 5.4254007 -8.960221 -2.5837874 5.04685 -3.4010541 0.9230428 -0.26043752 0.26074982 -4.1740065 1.9880028 -1.4229434 1.1267699 1.7578851 5.1021748 7.854802 -1.9351954 -6.4030247 1.8640996 -2.0776186 -3.395842 4.2132907 0.021702215 3.8347557 6.089475 -3.9338899 3.0367827 2.4884315 6.3699656 -0.6199306 2.4847898 -1.382117 -0.06879626 6.976421 3.1306837 -5.2110696 -5.1916275 0.96952766 0.77475786 -3.4231517 0.46359503 3.5369234 1.4925926 -2.222873 0.40595907 1.1531359 3.306698 0.69118726 6.4337726 -0.1151129 -0.45019162 1.3367898 1.0493866 3.0562477 2.135116 2.5754843 1.8613049 -2.6049175 -0.25223088 1.1220188 2.1734018 -0.1513103 -3.1014228 0.68959296 -0.5668704 0.84947944 0.5719318 -2.936758 -0.23248085 3.7064013 -4.8408318 1.4138274 -0.020205662 -2.3395622 -2.6634014 4.018921 -0.8760102 -1.5110818 4.502963 -4.091717 2.8457532 -8.892353 2.5849748 -3.0437632 0.5764721 -2.3565972 2.503381 1.9469337 1.8791046 -1.4895437 -3.3818703 0.22729276 0.6532813 5.261166 -1.3088994 -3.142644 -1.3766981 -0.75631714 -0.48839974 2.2738082 -0.74147356 0.7361679 1.5075024 0.9505963 -0.67303157 -2.4390776 3.9392395 3.219945 0.23323892 -0.47391456 0.025352672 0.9824624 -2.1401696 3.1509295 -2.7321317 -2.6444361 -2.7689667 1.2730341 -2.24756 -2.790113 -3.1403012 2.2055354 1.0546231 1.4702668 -2.1361284 3.6873908 -1.1123608 -1.6387501 -3.1298294 1.4299484 1.8837991 -0.16378261 4.690085 -1.5677439 -0.5741621 4.2007313 -1.71301 -3.833418 1.0972285 -2.2121303 0.5796621 3.681426 3.2817981 2.2074108 -2.475334 2.65998 3.6043596 4.0666075 1.8107328 3.0884132 -0.71845675 2.2164693 -3.5251646 1.7594963 0.14560188 0.8276468 2.9869976	Ethyl (2E)-2-decenoate is a fatty acid ethyl ester obtained by the formal condensation of trans-2-decenoic acid with ethanol. It has a role as a metabolite. It derives from a trans-2-decenoic acid.
5460435	-1.6115133 9.180387 -0.32462776 -1.4008425 -2.2854831 -15.011669 -7.466496 -0.7646292 5.70294 5.094084 4.094474 -8.221653 -5.033553 17.032845 6.4632564 0.2795375 10.650775 -3.1123428 -20.395422 12.200958 -6.1263013 -9.317377 -9.7550955 -7.8640227 -7.741399 1.2021279 0.6426418 12.940811 -0.45598176 -4.0008907 2.5660534 -1.827829 3.764944 10.152658 13.8176565 0.34135705 -2.1960702 8.134092 -0.38575903 -2.947935 -8.3452215 2.2309368 2.3417065 -1.4781829 1.1046472 -6.18959 2.9872315 -1.0437403 0.88036025 14.65959 9.033668 -4.9886436 8.451286 1.7453377 6.377744 3.0971653 -6.431014 4.679935 -4.559301 -2.3559093 -0.20020917 -5.1752076 -5.4198904 9.093227 -2.2207906 -3.2116637 2.0480912 4.342177 0.033153594 -3.3716369 1.7208974 4.9708333 -4.770439 2.1519344 0.9876667 -7.1886735 -15.723576 17.176113 6.645131 8.681338 -5.913662 -6.8787246 -1.3555543 6.4987464 4.609513 -5.3652883 4.2364597 -3.3309577 15.291251 -8.254385 -1.5778471 -2.127074 -1.0302296 1.6568868 -2.6054807 -0.07826921 2.5733056 1.7990572 -2.5384774 -2.6099994 5.5170703 -8.129002 -14.224968 -1.02224 10.300703 5.415271 -1.5881534 -5.6533594 -0.3185919 5.547261 -6.4640894 0.51839674 1.4482837 -2.9273622 15.213333 -10.24995 -3.0412474 2.7008226 10.610289 8.54746 7.4883924 2.2425737 -10.55799 -2.2299843 10.908035 -18.728334 15.530567 6.9024754 -10.44147 6.604673 2.2503295 1.5567788 -14.559571 9.531348 21.087307 6.4597383 5.090966 -1.5111525 10.389083 14.133492 -7.875034 -1.6159371 2.571289 6.0020375 16.835539 -5.5056167 -8.315543 10.791128 -11.522019 2.931436 7.9571037 0.30501655 -14.97271 3.7010899 -0.9138506 3.239875 13.476607 7.0668225 11.717026 -7.7403255 -14.137322 2.234819 -8.499945 -3.0402238 4.3601727 -4.7973785 22.560587 8.095775 -8.062433 -3.0526028 1.1666267 5.9926834 8.186822 -4.179576 -0.3653056 -0.87644637 6.8584266 9.528991 -3.4181602 4.5621624 -2.9777303 1.9240143 -10.831124 -2.8386514 5.6476727 -6.756255 -3.4806101 -3.1761382 1.8730688 1.9690506 8.3597145 1.8077111 3.1186862 2.7714207 -3.604518 5.543573 5.21585 -2.2619057 2.869664 3.1253633 6.0730014 -5.209189 5.427668 8.858443 4.4241486 0.9110633 -1.4249406 -3.5517263 2.0312986 6.8396473 1.824655 2.9833822 -3.5219886 -3.6529713 1.5184892 5.2055516 0.3069077 0.017778903 -0.443807 -5.0491304 3.769681 -8.611677 -2.525787 4.0408273 -7.872653 -8.689065 -2.8070762 -2.1417382 2.339684 -0.515318 2.4194648 4.5366893 6.992882 -1.2604964 -1.7465379 1.4380006 5.812105 1.14727 -8.001389 -6.640971 -3.7634153 -8.769295 -5.4140296 -1.4678506 3.1217322 -0.4318814 3.1620424 -3.6197066 -3.909683 -2.6564174 5.2087717 7.1223736 -0.64449334 3.3614414 2.9790556 5.454612 3.7236938 -14.569349 -3.5819116 -1.3702862 -7.1608815 -5.7264867 -3.8271751 0.15942709 -8.218967 -3.9697247 3.475127 2.7746515 6.615879 3.690267 0.26725787 -3.547454 -0.95006704 8.959917 15.272866 3.6710086 2.6629424 -0.18558672 2.5994396 -1.8160657 -11.173525 -6.8247924 -4.707579 4.8156614 8.811982 -10.619523 -5.382762 -3.45099 12.4956045 3.1431704 0.29657483 -2.536726 18.880438 -0.6371167 3.8876219 -11.855736 2.4023483 -5.474147 4.1308722 8.039928	Alangiside is an organic heterotetracyclic compound that is an alkaloidal glycoside isolated from Alangium salviifolium. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a beta-D-glucoside, a member of isoquinolines, an aromatic ether, an olefinic compound, a member of phenols, an organic heterotetracyclic compound and a terpene glycoside.
70697836	6.308778 7.1585426 -5.8026485 -1.4157543 -8.728705 -4.0479 -8.474904 0.9718425 1.8315759 12.570662 10.783689 -8.227639 -0.746617 16.95575 4.7677507 -2.3948898 16.376236 -1.6621168 -15.091399 5.256059 -6.304098 -14.688881 -9.692817 -0.08975574 -9.668707 0.12751068 -0.3451446 21.52876 -0.014742553 -9.808279 1.8456842 -0.35968724 0.35181794 9.830038 12.552005 1.4267827 1.5051566 4.792724 -4.703081 -2.5119483 -5.981652 5.7050347 16.034561 -8.599159 -2.9774973 -6.287142 4.894031 -3.5613613 -2.118122 6.412192 10.054695 -6.824206 8.787137 2.8212664 2.199269 10.222854 -1.2895329 2.9960442 -2.0931263 -1.8425667 9.8497715 -8.121846 -4.682466 13.070434 -3.526021 -2.313581 7.2951307 5.6400204 4.259975 -2.9339979 -6.3066335 2.7130637 -9.416714 -0.3948425 6.1376963 -4.83922 -3.2844908 15.708263 7.4027967 6.96751 -3.7085285 -2.7868664 1.9912454 9.752963 4.0084615 -8.768315 5.241934 -7.1689234 17.921358 -7.294958 3.8156786 -3.1857274 -3.0287306 0.80266273 -3.7937646 7.7875395 0.92063284 3.8981354 -5.6071362 -5.664458 0.101664715 -13.727578 -8.918932 -1.6782165 9.328379 6.296911 -7.614054 -10.057706 -4.124924 10.542142 -10.813387 0.9474206 0.27998814 -2.744666 9.184782 -4.121726 -0.9104295 -2.4799845 7.96749 9.557178 2.948233 2.0226717 -5.124375 -3.4238532 10.64622 -16.111609 13.584688 5.1219854 -3.6583564 12.632005 5.5499587 2.3487337 -13.981982 3.854239 12.784688 6.1129274 5.323877 5.591477 8.887856 11.494432 -6.594459 -1.7588878 -1.407054 7.7241454 4.4546323 -8.909526 -8.48279 5.9409156 -7.267253 -2.646287 -2.9569368 -6.2153106 -13.790257 4.6722665 3.060585 -4.784277 6.9859858 5.4412904 6.7225876 -6.1770353 -5.676512 2.9051168 -8.609946 -6.9959917 -9.581296 -1.6114197 14.013132 7.2092566 -10.706369 -6.189494 1.1343821 8.169202 2.8080268 1.292741 -2.7604582 -6.6999693 0.86433184 9.444625 -2.2391722 5.6315455 -0.5056165 4.7352877 -10.542735 -2.2382102 5.152222 -0.094638914 -9.745142 6.3329024 1.8673257 2.2980556 7.9483366 5.4829235 5.566462 -5.8105426 4.119739 1.2596219 11.087565 -1.0348439 1.7299381 5.559848 1.3402047 -2.6101933 4.199153 11.069793 2.5437303 6.8239636 5.724395 -5.038038 2.924244 6.06441 2.2030432 2.62304 -3.9358015 -7.5524507 5.232768 2.6163816 -0.49275306 -2.2665505 -0.7288611 3.0877821 7.9340644 -10.846488 -6.8054934 -1.0505819 -3.3500571 -9.348156 0.75431687 0.7102879 2.5055122 3.1355412 2.6180873 4.7760706 8.51829 -5.1081367 2.6070356 4.4819665 4.070518 0.38195568 -2.399574 -13.786265 -6.12772 -2.4200628 -8.978598 3.02234 -7.604274 -3.6910243 2.351328 5.7103496 -7.5066934 -8.34444 4.57527 5.804697 0.088121615 2.1311648 -2.2421873 8.575684 6.892644 -4.488556 1.338864 -2.2800283 -7.715878 1.1345277 -7.8077555 1.8543273 -9.726709 -6.277796 0.83355004 -3.2827086 5.8089943 1.4005463 0.9057224 -3.5677993 -3.5892723 11.650813 11.679136 -5.0768123 -1.4201788 4.4118967 -3.1659274 -7.1449385 -17.532879 -5.0358667 -3.114693 6.8273263 3.7422485 -9.624388 -13.970839 0.6253381 12.752083 5.763205 4.107004 -1.2339529 18.45002 1.5367926 -4.1449695 -17.122753 5.5187535 -2.6287851 -0.6501647 10.416306	Schiprolactone A is a tetracyclic triterpenoid isolated from Schisandra propinqua and Schisandra henryi. It has been shown to exhibit cytotoxic activity against Leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, a lactone and an acetate ester.
5288336	-1.8897496 10.404815 5.022001 -0.19511238 0.16870338 -27.946583 2.3399365 -1.2419636 17.955647 6.2096252 -1.651036 -6.4685016 -15.535578 14.332278 8.02428 -1.406788 9.44231 -11.676299 -36.975006 16.57164 -9.264969 -22.538797 -15.41291 -5.900862 -14.355209 3.9204123 1.4944223 10.155611 3.1850648 -7.4270062 3.6908581 -1.8177865 3.6350868 12.379382 26.9476 -1.5242753 -7.664584 14.249825 0.7217443 -1.3970464 -17.855883 5.1821365 -2.29541 1.4091372 -2.8544657 -0.4918583 -1.2324635 8.611592 -0.14550681 29.826994 9.207094 -5.876376 14.64664 -0.6380716 21.555988 1.9291781 -6.5551972 14.35174 -6.221942 -1.424606 5.4406586 -10.030085 0.023816954 10.150183 -7.85238 -2.48662 5.2966757 7.9092364 -1.1136951 -13.174298 0.0014260858 6.592563 -14.557199 7.7276654 1.989069 -10.192811 -24.294836 17.758585 -0.6170655 4.5141954 -13.851656 -9.58511 -5.9814925 4.376622 7.4711637 -3.5451798 13.032257 1.8223569 10.7392235 -5.8884544 -1.7020512 -1.1240953 -1.0170434 2.3999758 -2.7749176 -6.8373685 10.937306 4.2036057 2.0505817 -6.970529 13.546523 -2.675262 -18.710855 -0.5776693 16.436234 8.030558 -1.9091892 1.2502999 0.9655124 6.3785954 -11.112804 8.7452135 8.180815 -3.0467813 21.62054 -14.569619 -6.057902 6.831319 15.800007 10.049128 13.413973 4.8225856 -16.568785 -5.8261547 8.650346 -29.57675 22.711876 10.082493 -19.828537 10.589763 -1.1784856 4.6300626 -18.401003 23.217308 31.132559 7.4415555 8.741462 -4.3764014 18.725622 20.98957 -12.48816 -0.16680612 4.7027416 4.765402 29.613197 -7.0296016 -12.364763 23.004198 -18.856045 3.6134396 13.149988 6.9543085 -13.386058 4.310298 -1.391107 8.383464 26.932552 13.593357 26.676855 -7.632477 -25.9409 2.3020382 -11.863144 0.4062407 6.2288766 -2.9186747 40.491974 11.545006 -15.625823 -1.7880532 12.036098 17.02195 9.775099 -2.8097632 -4.8810277 1.6366876 15.971252 16.530354 -3.3993561 -0.5874424 -15.994044 3.4953983 -14.883817 -0.0921803 1.153506 -6.6701355 4.57472 -12.552674 4.4727035 -1.9535371 8.615455 8.606088 3.5864258 9.160087 2.4370217 10.66875 2.071046 1.0233557 3.0200977 4.116634 3.480852 -0.75705117 8.756941 19.541832 9.01653 -0.2795521 -4.797654 0.5214003 -0.9269472 11.860448 4.046011 -3.67903 -12.884723 -6.1708293 -8.274232 12.157646 -0.37789536 0.390981 4.486736 -9.915539 -3.7948499 -4.02279 0.9771268 13.314089 -5.5390377 -15.111019 -14.568831 3.265376 8.331195 4.406096 1.956193 3.475877 6.085569 3.4675295 -4.9355583 1.3703834 16.897692 -1.1287024 -19.29848 -10.094631 -6.837785 -2.7975278 -2.2852225 -0.6428649 12.636985 4.2933707 2.676683 -9.475604 -2.9111705 -5.706245 5.4277205 4.5645776 -10.587076 9.061002 10.70676 12.833731 0.46619332 -21.298712 -9.580118 7.2230906 -13.17174 -7.2446885 2.599574 -0.96719104 2.383656 -5.823699 10.2549925 5.6907496 14.0858555 -0.83841217 1.7439864 0.038662583 0.7144762 -0.87563026 22.243137 19.05338 -1.4592624 -10.231505 8.8659 8.642825 1.2772294 -6.423219 3.20747 1.3146298 12.402453 -13.926114 -10.246873 -7.940905 18.166998 5.134015 3.2703893 -9.117168 25.763695 -2.353783 4.839326 -21.225428 -2.7819057 -6.3954268 9.97501 5.3640623	Alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap is a branched tetrasaccharide consisting of alpha-D-galactose, alpha-D-mannose and alpha-L-rhamnose residues linked sequentially (1->2) and (1->4), to the mannose residue of which is also linked (1->3) an alpha-D-abequose residue. The structure constitutes a possible epitope of the O-antigen polysaccharide in Salmonella. It has a role as an epitope.
37517	-2.3167741 4.0807657 -3.8673887 -3.5401762 -2.2979298 -5.0842924 -7.443805 1.3126397 -0.69957334 -1.31727 6.396225 -7.38541 -0.53273815 6.15972 -0.97472787 -0.2083064 3.1154215 0.5248003 -9.042395 4.7691727 -6.1795793 -1.1930642 -1.6587554 -4.7018094 -1.3267041 -2.0898104 -0.2857199 6.940147 -2.6634548 -4.175078 -0.5868343 -4.020755 3.49447 7.0534096 0.91406846 5.904627 2.2946165 -0.3358683 -0.05144479 0.37857074 -1.5008645 -0.43671095 0.6686908 -3.9415107 -3.2681248 -2.9176006 6.510772 -5.3482347 0.28091457 1.8281175 5.9625106 0.70662045 4.0926766 3.474357 -0.71084756 1.9396205 -2.3152301 -2.8354056 -4.3663554 -1.9552932 0.09452298 -0.103990786 0.7318798 3.9736125 -2.5416665 1.2587175 3.4077108 4.874976 -1.7509838 3.7724593 1.9366797 3.89023 -0.83292174 -1.8225577 -2.0530994 -2.888338 -2.0007524 4.775444 8.964152 8.597748 0.2656852 -3.8432283 -0.35621023 3.7325225 0.6532606 -2.999446 -0.19394691 1.6282012 10.973026 -4.374144 -2.939111 -3.9312558 -0.34360054 2.9214063 -2.4824758 4.9713454 -1.411101 1.3834955 -5.865157 2.5344558 -0.2212616 -3.3343172 -6.2304955 -0.2878776 1.8563862 -0.5265473 -0.98175263 -1.9902759 -2.1729608 5.26905 -2.591633 -6.087324 -3.0022185 -2.2140627 3.9190025 -2.2608702 0.6608623 2.768751 0.7195358 4.6968307 1.1066673 -4.8318815 -4.194237 -1.1982446 4.357014 -4.2234826 8.751787 5.4078846 0.5707926 3.0590463 5.7295666 -2.1949458 -9.472701 4.893019 8.276063 1.7559304 1.4574358 1.2166227 4.541573 5.0123057 -0.77474797 -2.0929372 -0.17316483 1.8290193 6.2608995 -6.92334 -5.103463 5.936956 -4.153281 -1.724043 4.654371 -3.2815204 -7.655748 0.86232275 0.72944736 -1.9631503 4.474548 -0.26099175 -0.32318678 -4.07909 -2.3910291 -1.3622098 -8.835676 -2.9664884 1.6762295 -6.850619 12.0619545 3.9372573 -4.6667104 -3.2495084 -2.6625216 -0.40902135 7.100992 -2.0059855 2.6176002 -4.7683077 3.1098342 2.7854362 -4.7503896 0.296789 4.702654 1.7302569 -3.6588938 -0.7952093 4.436233 -0.1421746 -5.1933613 5.6382647 -0.9561493 2.1495585 8.772247 0.8221869 1.7925992 -2.8665447 -3.1991842 -0.7597878 2.3867435 -2.870126 -0.31895033 -0.9333469 2.8851066 -6.5507474 1.8391929 2.5921793 -0.5180109 2.858745 1.6755065 -3.0980835 3.9579449 1.6289449 -0.445133 3.881974 2.633056 3.246428 4.167512 1.7989917 -2.0788383 0.103254154 -4.1175094 0.73610264 4.4683657 -8.642666 -5.5047812 -2.519624 -5.1463227 -0.23857932 4.0674334 -6.8382316 -0.7411117 -2.578725 2.9788966 6.3948045 1.926821 -1.0703619 0.12735656 1.4225622 0.5549869 1.6953927 0.3725007 1.8909512 -0.22299187 -6.1730394 -3.1811774 2.3087382 -2.1984396 -1.9278412 5.624323 2.1777892 -5.5867324 -0.0014860323 5.9016128 5.5776367 4.9845953 -1.5506345 -6.4552383 -2.0399952 3.9311266 -0.5162247 1.8969237 -4.0638037 0.8794886 -1.1040754 -5.265854 4.5162516 -6.716558 -1.0165389 -0.9776356 1.9131474 1.9632964 2.6388268 3.105592 -5.0514317 0.19542946 7.2957444 9.275327 -5.5744867 2.5361545 4.5297556 -4.034232 -2.2178667 -9.678809 -3.2719367 -4.341385 5.3322606 3.4979155 -0.13886851 -0.067959115 -0.2196967 2.5439284 -0.7333969 2.8132489 1.5760627 5.982357 -7.43817 3.1050696 -3.726776 0.3773017 2.0198894 -0.107223555 1.5543525	Iprodione is an imidazolidine-2,4-dione in which the nitrogen at position 1 is substituted by an N-(isopropyl)carboxamide group while that at position 3 is substituted by a 3,5-dichlorophenyl group. A contact fungicide, it blocks the growth of the fungal mycelium and inhibits the germination of fungal spores. It is used on fruit and vegetable crops affected by various fungal diseases. It is also used as a nematicide. It has a role as a nematicide and an antifungal agrochemical. It is an imidazolidine-2,4-dione, a member of ureas, a member of benzenes, an imidazole fungicide and a dichlorophenyl dicarboximide fungicide.
53355342	-6.382705 2.4241016 -2.4781704 -0.10134558 -3.1279724 -10.24486 -7.0737486 -4.8000107 4.643773 1.4947817 10.59343 -9.6458025 -3.0154853 20.462553 9.444002 3.3361647 8.433597 -0.97411144 -19.092426 10.185682 -0.1822083 -10.599614 -1.8174392 -4.4619193 -5.1322126 -0.64492565 -3.6284728 16.057537 1.2377994 -3.0172968 7.5291066 -4.4781647 5.270687 7.7897577 7.2050605 3.0419497 -2.1204364 5.7587757 0.64498895 -6.2086473 -2.5262332 8.514334 -2.338784 -10.019938 7.3031907 -12.931971 7.53655 -8.290089 5.613708 9.872694 8.148299 -7.893032 8.767976 4.3675222 5.6982746 4.7492256 -8.630556 0.7768121 -6.631932 -3.124924 -2.5681195 -3.9145546 -6.5233617 11.414242 -1.3473866 -5.8060064 5.2831287 3.8143625 2.2238173 2.1888106 0.93958247 -0.35442236 -5.140356 1.7434491 -0.7916678 -4.4640927 -15.996614 17.682268 10.071964 10.068253 -5.665463 -4.1120405 -0.37587216 1.8645711 3.591753 -4.3706226 -1.880044 -9.505852 17.76139 -3.8947067 -6.007955 -2.8727999 1.2469169 0.3600753 -0.30633074 3.6676712 5.303525 3.9520683 1.8770547 -4.0644093 5.5534706 -13.716645 -10.612852 -4.264273 5.1202292 6.2111716 -1.1048399 -11.799699 3.2258222 4.8115973 -4.9213424 -1.3188385 -5.921984 -1.9074575 12.171986 -6.3096733 0.156896 1.6545267 6.216156 4.997743 6.713184 2.4018843 -1.5158055 0.04807739 11.029741 -16.907812 14.025087 6.545226 -10.879154 6.94686 2.5471687 3.7006078 -14.973263 7.1845675 17.169079 8.918387 1.4515823 -0.42430437 8.480954 13.175793 -6.4612246 -1.5081719 -6.319229 2.881572 10.272248 -11.3427 -3.0555074 1.894097 -10.793734 1.8664134 5.144652 -0.7894969 -18.832745 5.9506745 -1.8443234 4.238989 11.537955 0.43833828 7.0552425 -10.782031 -12.956143 2.5785382 -1.9987773 -3.6039877 9.724685 -3.9837284 14.843447 12.787014 -9.2375765 -3.9311302 5.891611 8.449569 5.5546174 1.086708 -1.1126227 -3.9296591 4.904929 9.554539 -4.568369 1.5370522 0.064868435 0.9839874 -10.761561 -5.7177625 3.8091283 -6.5317326 -8.452124 4.4277716 2.604462 2.843715 2.3205884 -0.514068 3.4972198 1.5577084 -1.164079 -1.9462855 5.18545 -5.7038407 1.5592383 1.8965136 4.35966 -3.8109803 4.1995826 7.7770224 1.7480612 -0.16347179 -2.889655 0.13278897 3.6207833 4.3468766 -2.071756 2.4632368 -0.5732302 -6.619553 2.569397 5.6995244 1.0765451 4.936907 -0.45655453 -0.8575975 6.4144454 -9.009677 -6.3673735 1.1381546 -6.826103 -6.30779 4.4085746 -0.80805355 3.4552622 -3.1684258 7.6587696 10.759668 2.6126187 -4.0657344 -0.6776711 2.7078846 -1.6262296 0.51570284 -5.905594 -4.576003 -2.0174289 -5.0831227 -6.084278 -0.958719 3.0172932 -1.9504365 5.7160244 -0.06472902 -3.320252 -4.8371506 0.10185049 6.8826714 5.723625 3.3969471 -2.3696926 0.056256477 2.4785438 -8.683968 0.38093376 -3.3633404 -5.1078777 -7.0168753 -5.8729925 2.3541112 -7.740542 1.0998683 -3.5540476 1.9235532 2.1771748 4.666608 3.0514445 -8.670585 2.887665 10.878553 12.408184 -3.3822763 4.286239 4.0415764 3.3771758 -0.7474467 -17.646965 -6.195816 -10.445821 11.841269 8.720328 -8.518827 4.075757 -2.6175177 9.320689 0.7754086 1.6377246 -1.2638049 13.814902 -4.615979 2.5136838 -10.339401 -2.0231178 -4.6142483 2.3213575 10.5385	Ananolignan E is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a secondary alcohol.
6365572	-0.41259888 0.4230836 -1.1705893 -3.1164408 -2.6090925 -1.6936891 -0.7651125 1.4065005 -1.758851 3.69102 3.0117197 -2.2064266 2.8403013 0.9836327 1.7846577 -2.779297 1.2496513 -0.6360432 -5.0036006 -1.9684963 -0.07090469 -2.0580585 -2.6435 -4.4877396 -1.8994164 -0.7640593 1.310298 6.612925 -1.3464979 -2.814426 -1.03187 -0.20653588 0.9259368 1.1211777 4.1496053 1.9605578 -0.07536778 2.135718 0.8477155 -0.08623749 2.7217338 -1.160856 -0.4782495 -3.0014923 -3.1589386 1.0209849 0.006608367 0.9236475 -0.27405745 2.5799491 2.9394305 -1.7557048 2.8374877 3.9914918 2.4511297 -0.86800754 -1.405493 -1.4137368 -0.51891774 -3.0950363 2.0967977 -1.8946111 1.3392742 4.778245 -3.0867367 2.351164 1.1901083 -1.8043631 2.743481 0.10231901 2.116571 2.1881719 -5.340799 0.44244492 -1.3864622 0.3240293 -3.0886045 0.8621309 1.295547 -2.2901309 -2.5725448 0.18646109 -1.8113357 2.731288 1.5407026 -0.6027853 0.56754464 -1.5429652 1.8116168 -0.03866791 -0.98990655 1.3335044 3.1245947 0.92932415 -0.072044775 -0.18108703 2.3161914 -0.4240483 1.6371474 -0.9476769 2.0198221 -0.19709831 -2.360824 -1.2718171 -2.0072503 1.5313792 0.15784657 0.03431452 1.9384481 2.0307863 -0.5141968 0.9164697 -4.9934254 -1.2612695 -1.557483 -2.3654604 -0.92099 2.1792681 2.276501 5.017037 2.9419403 0.80877984 4.3436947 2.1099598 -0.10274418 -6.0616455 3.679595 3.5822773 -0.36430177 3.3825457 2.708758 -0.8443892 -4.966033 3.174759 3.78584 -0.99560463 -0.7581255 1.5877346 8.663644 3.9391212 -3.6319673 0.0637677 -0.20327754 3.4092546 3.1742616 -9.754302 -1.7792141 1.6987439 -5.9044323 1.2915664 -2.8812368 -0.12436017 -6.469322 3.4751723 2.0456946 -1.1791861 2.569213 4.8315945 6.331606 -2.8272877 -5.454755 1.0406926 -0.9510569 -3.9064631 0.86415666 -0.80469596 0.8751575 4.527185 -3.2060027 1.1219778 1.7656176 4.5648623 -0.44409856 1.9047894 -2.7100556 -1.555805 5.674865 4.739586 -2.4730449 -2.825555 0.37681586 -0.34141254 -3.0245142 -0.12721068 3.9325364 1.1390151 -2.8301291 0.3283592 0.122995555 0.6453564 1.5656881 5.5014596 1.5976468 -1.5746377 0.62370443 0.9353796 3.8210468 0.48691434 1.6917051 2.5336597 0.13365439 0.31993437 2.6164613 2.7814798 -0.95911795 -1.3899465 1.3214093 -2.2693846 0.54098403 0.39135286 -2.69633 1.6135232 0.20603311 -3.6203024 2.9513175 -0.041273147 1.2258673 -0.19732606 2.7998018 -0.36598387 0.6171932 3.9190593 -2.711609 1.8558728 -5.561432 2.5722983 -2.4968047 1.4413654 -0.56674266 1.7971194 0.3734252 1.1587198 -2.3343964 -2.5900512 2.001648 0.4060607 0.75944954 -1.9790418 -2.5778117 -3.2034829 0.20005187 1.4549491 0.10555427 -1.4393653 -1.4145002 1.4586718 -0.13873665 -0.37808627 -2.6809661 3.1709902 1.2564257 0.482462 1.0443351 1.562373 0.64777005 -1.0707715 1.5104845 -3.205786 -0.8636661 -0.7960079 -1.7157432 -4.28695 -2.3545558 -0.3511616 -0.3458305 3.3180714 2.5280728 2.279753 2.5198967 -0.8565778 -2.6627855 -1.3967389 2.060397 2.2432733 0.03463362 1.6453108 -0.1786166 1.4443243 1.2684853 -0.38579458 -4.9639235 4.5508523 -3.4800897 -0.90952563 3.073019 -1.4464929 -0.7710894 -0.020933762 4.367464 3.048284 4.5380917 0.64889884 2.6943812 0.5321985 -1.2217 -3.92671 0.16224629 1.6606991 1.6657765 1.236865	Thiogeraniol is a thiol that is geraniol in which the hydroxy group has been replaced by a thiol group. It is a thiol, an olefinic compound and a monoterpenoid.
86289325	4.4008374 7.174797 3.3571138 -12.478622 3.210334 -7.666932 -5.5560665 8.919368 -8.328648 5.0176954 10.41385 -12.581924 2.1969807 -6.3080025 -3.770527 -6.843752 -3.1207166 9.764426 -15.3199415 -2.4356458 -8.501039 -4.988215 1.4810966 -21.643328 -4.1482224 11.053761 0.0069921613 14.957269 -10.107228 -8.857554 2.5091379 -8.358704 -3.0141654 9.240976 10.939664 8.930008 -9.036665 24.428308 -2.9428148 10.805215 -4.904876 -13.511065 -1.6346743 -6.269381 -16.45897 -1.7260047 -4.490521 5.902903 -0.6219056 11.9852085 12.943804 5.858889 8.99864 8.906908 8.497872 -12.727203 3.11654 -3.3289406 0.054189004 -5.1532526 -4.0796947 -17.862274 2.0581424 21.69499 9.992229 1.8378255 -0.2083194 -4.1904707 7.479885 -1.6527029 -0.9807583 -2.5938385 -8.308314 11.069049 -4.3458886 1.0142822 -3.2255962 10.7161875 2.48618 3.2096717 -12.328699 -3.110711 0.19041835 11.288555 4.1315603 -0.8712978 6.6802974 6.52035 22.46061 -10.50623 4.1126595 10.687771 8.979644 -1.6560358 0.5133043 -2.2251124 4.8008785 -1.560094 11.031069 12.6487255 10.036306 7.473288 -7.9262757 -1.5276682 -16.455927 8.473659 3.9645236 0.3672609 4.768777 17.145823 -7.592525 9.067768 -14.624446 -2.1906664 3.296807 -0.6151067 -3.1583066 6.5856266 10.24378 15.413348 18.935589 5.907539 -11.582608 -2.2131255 6.722097 -26.450947 13.760238 18.796495 4.152732 11.89212 19.929438 -12.185066 -7.876692 9.673309 12.542892 -2.6644475 7.0259356 6.630086 23.234764 0.5352654 -12.673041 1.4288675 -1.0450952 7.1833267 19.405092 -27.015121 -8.374699 19.438509 -13.985467 2.6243978 5.74327 1.5192244 -10.438654 4.7844944 -9.213019 6.8476653 10.73228 18.804926 26.0604 -1.923534 -17.97201 2.7908134 -10.520172 -13.620397 12.988095 1.6971414 11.255354 16.46093 -10.248255 13.758881 9.728747 15.916356 -3.0267835 2.0180027 -4.9486732 -2.342751 24.209093 9.563848 -21.828188 -23.05099 2.221071 2.6465793 -8.84723 2.6157835 11.122318 8.272768 -3.8331556 2.8670506 8.800328 14.64385 3.7630124 22.381279 -4.226834 -0.49167868 -0.5689706 0.42854136 2.0695677 12.413944 8.508585 3.673562 -13.790227 -1.8341842 5.190432 7.426654 3.2860923 -12.501217 1.8398726 1.2985225 -0.86470485 2.6155438 -9.091259 -3.5884562 8.921939 -16.356855 -0.46592537 0.08259903 -12.041753 -2.7633615 16.163109 -4.3462944 -5.510466 10.983107 -10.167184 8.560231 -31.442266 4.2839217 -8.307155 1.3304906 -11.34863 12.36041 1.3986416 4.790742 -10.173641 -9.76476 2.054217 2.5513322 20.555597 0.9782502 -8.392852 2.1542146 -0.23634356 -3.6809986 6.400976 -4.7170467 5.5877576 5.071188 5.7960706 -3.8519456 -6.5446243 12.523011 9.320763 -2.1071417 -1.8391085 1.4703102 2.2595272 -4.753556 9.093142 -13.814264 -10.395205 -6.548723 3.3737204 -9.58036 0.06294191 -8.62939 11.0724745 -0.76451695 -0.9913652 -10.625724 12.380929 -6.2370615 -9.06736 -7.533132 3.6221957 5.1021123 2.700829 19.5548 -8.127695 -9.695066 12.978847 -5.977658 -8.799519 -2.9912736 -6.055048 -4.5789847 15.2811165 7.4019165 4.09844 -3.441556 10.452809 9.133902 14.766988 5.04188 12.029998 -1.0385859 8.11489 -14.67913 8.742346 -1.2505207 6.7714987 9.980284	1-palmityl-2-acetyl-3-palmitoyl-sn-glycerol is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and palmitoyl. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and a hexadecanoic acid.
44176374	-0.33572608 12.026624 -0.0885973 -4.3607306 6.010868 -18.595882 -6.5623674 9.361056 3.769457 6.664023 8.629492 -13.871492 -2.298811 10.76335 5.3882413 -2.6858737 2.5830302 -2.1860023 -22.889683 9.326207 -11.756489 -10.067421 -13.368195 -7.2869883 -6.4442954 1.7116265 -1.9730426 8.295753 -1.8062073 -9.57605 2.3462498 1.0068786 4.820399 4.916573 10.168235 2.4085345 1.483932 8.533692 3.79702 -2.124251 -8.150055 3.1695879 -1.7398485 -3.8925037 -9.6208935 -1.9436022 5.7854633 0.46743056 -1.0381677 8.676528 10.922436 -0.9657142 5.4679365 6.816468 7.2137637 -3.0191183 -2.310363 -2.9463687 -6.473956 -6.4329605 -0.7486948 -5.2977448 6.1329627 5.1561193 -6.449894 1.9540119 1.8325324 1.6929104 -0.11191577 4.32623 0.3260864 3.2614539 -10.565698 2.7354417 -2.8433611 0.6422843 -10.744417 9.392468 4.6714334 7.4498596 -3.5688887 -6.611432 0.54519016 4.714871 0.10980514 -0.92222923 9.690658 2.2702053 9.827403 -7.397771 -3.2466087 -5.7379546 1.5644382 0.017275255 -3.1536274 -0.10996413 6.1901665 -0.8805047 -4.2649264 -0.75989646 3.9769044 0.99977887 -11.830444 -1.7975619 6.123611 -2.2535489 3.870797 -1.9337924 3.2437441 8.603912 -8.963248 -3.203542 -5.2460036 -3.1971393 13.391336 -5.0637083 3.3483925 2.3103042 10.887434 8.712816 8.962246 -1.7456349 -18.881496 -0.41199732 12.180592 -11.348209 17.997932 10.515249 -2.7904527 7.786602 7.2241793 4.46034 -13.036265 11.834482 19.965511 2.5841627 2.4632177 -4.682065 14.49463 10.333386 1.1502713 -2.5905645 4.2826767 9.4663105 19.148737 -11.117431 -4.6077256 15.3869 -16.235836 2.484339 14.581728 -2.0921254 -18.943058 1.8037145 -4.5108194 3.761075 14.585696 10.035758 11.3612585 -8.832188 -6.4821362 -1.7811197 -13.609736 -5.8944454 6.0512166 -10.329669 25.698252 6.110103 -5.258818 -4.004733 2.1194947 1.1927778 12.858602 -6.049093 2.888955 -3.9715383 11.73389 1.1573409 -1.1014118 -0.3169416 2.199283 -1.5369024 -5.027426 -4.949044 11.923357 -0.68481946 -3.0442493 -3.3000128 0.056280196 -2.7154055 15.225509 1.0652757 1.1407044 -3.2895334 -6.5179586 3.5360825 -0.6764675 -3.7935362 -1.862857 -3.2729034 -1.0355463 -10.565903 7.134876 8.43838 4.0375113 2.2987182 2.5601687 -5.3242903 9.77719 8.066779 2.8011124 6.194933 0.38492626 7.2835026 0.81639063 9.74442 -1.217131 7.3692365 3.4935474 -4.472953 -0.9169243 -15.144262 -7.519346 2.766158 -10.225353 -6.3847404 -0.9187479 -4.141259 0.8166653 -3.3471048 -0.86346644 10.22138 -1.2544646 -1.8753042 -2.8886616 2.0892785 6.808427 -0.9889458 -1.0542827 -3.9844546 2.031139 -6.13563 -4.4926906 -1.3284854 5.922213 -2.6060321 0.92081344 -5.547243 -3.212576 -1.5643818 6.273841 8.278435 3.173649 1.2645668 -2.573595 7.163677 1.6510572 -15.347948 -3.1860228 -4.1781993 -4.3857713 -5.4656515 -2.5407732 4.1284485 -1.002195 -3.4010158 3.1613026 4.2305803 2.7762988 1.1535732 1.1089634 3.7848465 5.4879584 1.3715429 17.981972 0.19904895 3.0948572 -3.4410017 -0.4655157 2.7932434 -1.0299575 -8.8198 -3.0771115 4.1921673 6.7690783 -10.459257 1.8875891 -4.001535 6.0184903 -4.7543755 7.658017 -2.7495027 10.435511 -5.380333 1.4469881 -9.630248 -1.054359 2.3824522 1.8617543 4.826665	N(6),N(6),O-tridemethylpuromycin 5'-phosphate is a puromycin 5'-phosphate compound lacking three methyl substituents (two from the exocyclic amino function of the adenine moiety and one from the phenolic function).
146672234	-1.286351 3.7642307 -3.6955037 -3.6847413 -1.5025878 -5.2946124 -3.6190639 2.7844677 0.614866 0.264934 6.333194 -7.7383704 1.4087754 9.870335 4.4981127 -0.9961097 4.566736 1.9491556 -9.422848 2.2099938 -2.058876 -5.9593077 1.801818 -4.3109136 1.8602928 -1.1178586 -0.36306852 7.5728145 -2.7230933 -3.9696362 -1.2053567 0.008041844 3.286963 3.8978112 0.572894 4.9155016 -0.6763378 1.3127196 0.80917716 -1.7536038 -0.06010653 0.033340953 0.02869761 -8.209025 1.7924862 -1.4357667 7.698871 -3.8152602 1.6502701 4.7781434 5.552301 -0.69853294 2.4675968 5.224427 -2.177157 1.7554907 -5.899318 -5.0507884 -2.2982535 -0.72149324 -2.9278095 -0.45724148 -3.2136698 -0.4257469 -2.6492255 -0.13668057 2.066751 4.6513486 -3.6375875 6.0637026 4.4810915 -0.8556429 -0.40186176 -1.5323832 -2.3955069 -4.991084 -5.9357224 8.484172 10.3051605 9.335006 1.0228614 -4.235742 0.2678684 0.3623842 -0.07915062 -0.4581757 -0.3585194 -3.2510524 7.9019394 -3.9000034 -1.9520899 -4.3329873 -1.5007187 -0.2511083 0.89914846 3.3854077 2.8403509 0.7865331 -4.868012 1.2898856 -0.95573205 -8.072653 -7.727681 -1.6630517 5.7700896 -0.5214999 -0.88796616 -3.0623353 1.4863107 -1.4768959 -3.8228 -2.7072272 -1.7769469 -1.2203805 6.6821694 -2.5580618 1.732865 -2.5600467 2.4327834 6.5641313 4.7112465 -0.86187613 -5.549387 -2.4163582 7.464426 -4.9477696 5.414914 3.6190858 -2.4316673 1.7919148 3.6123302 0.6160471 -8.182288 -1.4195802 9.792892 6.0664515 -0.6603403 -3.4402933 3.8210907 8.859345 -4.038703 -1.9832305 -4.7949705 3.3037784 7.8297963 -5.7270346 -3.5565362 0.5010781 -6.007181 0.776242 8.220103 -3.5687776 -15.233117 2.973171 -1.7146246 0.24116719 5.942457 1.0254202 -3.470553 -6.740225 -0.81955177 1.4019077 -2.870371 -1.7290446 7.030696 -4.2678227 8.730697 4.024211 -2.1156733 -4.7784557 -0.9728414 0.33805484 5.3101654 -2.9402242 0.3674002 -2.260139 3.8510997 0.6933868 -1.3746544 4.561843 4.2687893 -1.9073722 -7.3048525 -4.292067 0.81496316 -2.5811899 -6.7492156 6.087513 -0.66580117 0.30057973 2.6457005 1.3913748 1.0801809 0.12791839 -7.767603 -2.6477191 3.49439 -3.7331936 -1.5487162 -0.9678035 1.1047075 -9.064585 1.6596688 2.9206614 -0.8421177 1.7595149 -0.575713 -4.0196376 5.4603686 1.1008996 -0.4739006 9.325169 0.9171453 1.7183627 3.6273754 -0.6513616 0.13937436 4.8594446 0.1158064 -2.503445 1.7309592 -7.5953217 -4.3981466 -0.66764045 -5.7901487 -1.6127543 7.775154 -4.7701426 2.82197 -7.0019565 4.6673603 9.044347 3.8280876 -3.221179 -2.714172 -0.8134161 -2.6773396 0.0023612976 3.0829096 -2.9475803 -0.620963 -7.1485515 -6.6716113 0.2926531 1.0737194 -4.062184 4.251481 0.27969167 -1.8406096 0.052160867 1.9119262 5.7459016 3.6557527 -0.36889887 -2.7257109 -1.3797433 2.8578963 -4.1713824 2.0812817 -6.201909 1.1596354 -6.557643 -5.5178432 3.985173 -5.56561 1.3452032 1.5932521 1.3979647 0.034172744 3.7409883 3.344857 -1.3576181 0.7064836 10.659323 8.37495 -1.8724334 5.263303 4.306711 2.316345 -2.0389059 -9.843836 -7.0068917 -4.9995284 6.506761 6.154519 -6.036152 2.1625009 0.042944163 7.164093 1.9448837 -0.23846042 1.464712 6.208765 -2.3012419 2.1838634 -5.342299 4.433803 0.13202451 2.086194 5.631855	Nataloe-emodin(1-) is a phenolate anion that is the conjugate base of nataloe-emodin, obtained by deprotonation of the phenolic hydroxy group at position 2. Major species at pH 7.3. It is a conjugate base of a nataloe-emodin.
5473495	-1.291718 7.415315 -9.199108 -2.1902168 3.5276456 -6.702312 -9.663108 3.8249226 -9.422563 10.033686 10.548985 -10.972757 1.803591 15.713554 11.566917 -4.9663253 1.3224709 -1.7342129 -16.180082 4.8679605 -5.7514343 -7.6322885 -1.4331963 -3.3722253 0.7910265 1.457852 -5.0680666 10.299873 1.1381376 -14.918857 -0.16914585 -2.1346674 0.3291179 5.7892594 2.9567254 6.8811073 -0.3796977 9.050773 1.9358971 -1.2803674 -2.724249 3.3925223 2.5256577 -8.479977 -1.7008419 -0.84522444 11.897158 -8.9043865 -1.6388499 3.8199992 11.39398 -5.4205923 10.0586815 2.3516073 2.9970222 -1.7218177 -2.8796084 -8.390596 -6.966246 -0.6441465 3.9566042 -2.9238672 -0.15848744 1.479026 -4.4091525 5.310752 1.3261039 0.20723823 -4.141058 -0.52992934 -1.070081 -0.17179179 -5.827969 3.174035 -0.78674453 -2.0264125 -5.308246 3.7304254 10.882515 7.30624 4.3861313 -2.6117582 -0.046777785 2.3264163 1.0164703 -3.0097344 5.4227333 -3.3556101 7.623573 -0.8717153 -2.6835876 -5.596678 1.8554544 -2.33534 1.2384584 4.1050363 2.1844337 0.42370963 -4.973333 -1.7549859 -6.5974197 -8.411767 -3.7653387 -1.008827 2.5360632 2.3980074 0.411624 -9.448679 2.8952422 3.9605007 -10.422612 -2.9418507 -10.421555 -5.2961526 7.425247 2.3955061 5.604565 4.1902623 -2.1275096 7.403419 5.3395476 -4.2664924 -1.9412936 -0.16429093 9.220879 -14.049496 8.783572 10.473229 -0.13178396 6.6420546 9.259418 -0.90091944 -11.052575 0.6053817 2.6992033 6.9223967 -1.2939504 -6.478891 2.5736935 5.120358 -5.360434 1.0586699 -0.23382896 1.1957444 10.96482 -5.876665 1.0900939 0.44652343 -9.1760025 1.0393883 9.378243 -11.922165 -18.75843 4.297185 -4.146483 -4.0118856 1.2007725 -0.48727152 2.8876157 -7.4038796 1.9721975 2.4527762 -6.4006257 -2.5912914 10.133104 -2.9915113 8.642731 10.497063 -5.246664 -1.4501976 4.8264513 3.0316637 6.84061 5.0858 6.950697 -5.226924 9.831103 1.3134646 -9.834086 0.61368954 9.930891 2.9519672 -8.677325 -8.8817835 4.383536 -0.32107472 -18.12847 9.636194 -4.052005 1.1732788 12.208167 0.087173134 -1.5712914 -2.1011245 -4.177131 -6.351754 4.9655895 2.282166 0.67626154 2.5177636 1.6003876 -14.542508 -0.4063274 -0.0438222 2.7463574 3.6300545 2.868718 -4.775688 8.0687685 4.1017876 -5.3853474 14.315419 5.7328463 0.9396577 6.9377065 2.5340254 -2.2353787 8.881628 -0.7046389 -6.0931325 3.1536183 -11.983184 -9.050132 -6.082792 -6.3897147 -0.9349834 10.087959 -4.7447815 6.3475184 -4.9683633 7.851606 14.424627 2.4939137 -7.083853 0.9677154 3.6681516 -5.8861027 -0.65403676 1.3066703 -4.68723 -1.5723696 -3.1330497 -2.8426619 2.2694297 -8.542735 -4.386794 6.9429364 2.3722115 -8.086845 2.1337156 0.7993728 10.055914 8.171606 2.7326756 -3.5344014 0.24728149 4.9093833 0.20606273 -0.053753056 -11.4245615 1.1199074 -1.8211186 -8.642319 3.0368326 -7.0050306 1.6804991 -0.92286277 -1.5886621 1.5013479 9.164324 -0.3037097 -2.0213323 2.1338866 10.591605 11.673094 -11.410098 4.3069644 11.435455 4.372113 -4.483259 -10.919972 -8.535155 -2.555012 12.657719 4.163742 -2.5932722 6.7526436 -0.9236276 3.539437 1.4883986 1.6304753 5.9365077 7.946904 -4.7383766 3.3892524 -7.494158 3.6105578 5.947422 1.3930163 5.354219	Iodine green(2+) is an iminium ion that forms the cationic portion of the histological dye 'iodine green'. It is an iminium ion and a quaternary ammonium ion.
72193656	-3.0039814 8.780094 0.73406255 -5.849177 1.5673497 -22.943459 -9.318662 2.5484035 1.1784921 3.8481848 15.325546 -16.004768 0.77106756 20.480583 14.962688 -0.56215423 10.105335 -1.7896638 -29.27227 13.452073 -6.982532 -14.753458 0.10933762 -14.234791 -2.279652 0.7320199 1.4501231 17.505087 -4.097794 -5.701087 0.5965981 -2.5235262 7.693829 8.675943 8.220264 5.5290065 0.4339585 7.3179936 3.3715858 -2.8066356 -7.436586 4.6137047 -2.225707 -11.436831 3.9661183 -3.9004536 11.405232 -5.001717 2.712458 18.412174 13.368728 -0.24619576 6.445559 6.275591 3.7235384 3.670219 -12.523432 -0.83302027 -4.9178224 -2.0799541 -5.2029195 -6.504785 -4.3909984 5.886992 -2.4668837 -2.1457899 3.0775907 2.975234 -1.6290002 1.6733412 7.809098 0.731287 -5.655509 4.7079463 -5.445644 -8.608645 -19.75233 22.2681 13.120179 13.338528 -1.3248652 -10.390013 -2.8896773 0.8025606 3.5082614 -3.2550642 -0.33748809 -4.193649 19.302618 -8.128427 -2.0198038 -12.475293 0.25296882 1.168618 3.7752845 -0.891722 7.438091 1.133281 -9.5757475 -0.1425279 5.92698 -11.913343 -17.40864 -4.621974 10.586048 4.6274285 -0.8103552 -7.784466 6.104577 -1.4288156 -9.311352 -1.3628186 -4.87785 -3.1976821 18.875816 -10.162976 0.33973223 2.0344331 8.156855 13.862247 11.888326 -0.6239715 -11.485191 -5.913596 15.496857 -20.38057 13.159837 14.248472 -12.702949 5.3829503 2.6557944 2.3466775 -17.914915 4.1910205 24.610254 11.910455 -0.7861341 -9.983238 12.511162 16.902634 -7.7637105 -1.6684906 -1.8086374 7.6794367 25.71278 -17.025871 -5.998928 6.4353027 -13.549639 3.1069784 17.559437 -3.376614 -25.604511 6.0318685 -5.430174 9.689684 15.172287 5.025831 7.950525 -15.093787 -12.417301 1.9795992 -3.593149 -5.297626 17.4098 -5.6269956 27.627644 11.179244 -6.4276485 -7.5915008 3.2611465 9.631609 13.530789 -3.6318521 2.8866415 -0.12633115 12.76369 5.385868 -9.083866 4.3599186 3.1644583 -3.2853153 -19.471571 -6.2280793 7.5989375 -4.8528314 -8.604709 0.25531822 -1.7298175 2.4891126 10.711259 0.80649203 3.8527315 3.232961 -9.150897 2.9565446 9.391255 -3.92224 -0.59733224 -2.3448722 4.3163934 -13.048514 6.928369 7.9406924 0.96927106 -2.8281748 -3.7932472 -2.739094 8.819579 6.2288184 -2.1838708 9.143694 -1.4863181 -3.0475721 4.9934793 4.3788157 -2.6945882 5.4858093 2.209272 -8.208973 3.5089622 -11.20438 -10.950293 1.6346661 -10.703657 -4.624194 5.964488 -2.7416205 3.5793834 -5.6067343 7.660232 16.598627 5.022401 -3.4681373 -8.212116 -0.64630526 0.28811622 1.3122226 -6.5722275 -7.294172 -0.6500189 -9.320923 -6.076796 -0.4427668 6.963781 -0.5708726 2.6453106 -4.2266073 -4.772264 3.1666985 1.6814712 11.913171 2.6916785 4.479132 -3.5425253 2.0929635 3.9502883 -14.744593 -1.0112914 -7.866986 -3.7933004 -11.239804 -7.61355 4.992022 -11.259766 -0.3069589 2.576454 3.4506743 3.3206694 6.8591995 4.887903 -5.3649254 -0.00895399 17.636652 18.397133 2.8671799 6.1664596 6.9911847 7.8257985 1.9701693 -12.994394 -10.944235 -7.9078665 10.062567 12.811398 -10.076985 6.307147 -4.2433705 14.386164 4.366011 2.1503232 -0.07085952 16.702547 -3.2299132 5.9035015 -11.794482 3.4454112 -6.6358137 7.5602984 7.836357	Petunidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is petunidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, a polyphenol and an aromatic ether. It derives from a trans-4-coumaric acid and a petunidin.
20112068	6.097828 4.209613 -2.5860372 -2.2728202 -3.8966777 -9.025322 -7.663852 -0.34852374 3.2844877 9.933631 8.141487 -5.0203657 -2.3523684 10.50787 4.449269 -0.63795614 8.886945 -3.185482 -9.262714 8.195099 -8.392298 -8.99238 -9.939577 -1.8232371 -9.080329 0.53715694 0.8439666 15.422521 -3.319604 -4.849015 -0.583564 2.2592225 -2.04805 6.386078 9.8023405 0.2335593 -2.3236241 5.4394054 -5.6049833 -1.1314886 -5.0852003 4.421385 13.357558 2.2927573 -0.37663722 -3.7543051 5.3649406 -4.322702 -4.505609 7.0521984 6.8604097 -4.9974194 7.8388004 -0.3202136 2.6560566 7.801045 -1.1193942 6.5022807 -3.1991477 0.059542105 7.8477407 -5.7615733 -4.6756988 9.198128 -6.6938987 -1.3723224 2.1252522 3.4588177 3.8628888 -2.3644814 -3.3343246 1.9063661 -4.089771 -1.2212 3.581463 -7.3908796 -5.186234 9.940085 5.8389378 6.089789 -3.0122738 -3.48048 -0.94359714 7.653994 2.7703505 -7.669605 2.6132362 -2.833069 12.343362 -4.2215405 4.0563326 -1.2224876 -5.2872133 4.8731065 -2.8848617 4.672167 1.9631705 -1.521376 -4.396694 -1.1163777 -1.8298532 -8.938416 -9.770391 1.1194911 5.3307047 3.6563766 -8.920417 -11.457851 -4.8922887 7.4786887 -11.973338 2.9583924 5.66888 0.1564111 7.1904125 -5.1837845 0.16058812 0.07417303 4.518318 9.364024 4.756224 2.7439458 -3.7253997 -5.878413 9.188361 -10.985105 11.170345 3.1081467 -3.9097288 9.293864 4.364747 1.0956118 -8.70885 4.16377 7.3053255 3.094845 8.260093 2.717523 8.189316 8.37955 -7.283177 0.33182818 0.35679108 4.2567935 3.2369206 -5.624136 -5.543265 6.478528 -4.28499 0.7762804 -2.325603 -3.4890532 -2.6565084 -1.0633342 6.1994057 -1.0411768 5.6213064 3.7169504 6.352495 -2.513586 -8.461819 2.0783718 -8.493156 -1.8904896 -11.216255 -3.6969619 8.031473 0.9634803 -7.259886 -2.4246154 2.3942032 4.029185 2.4931116 2.042117 -2.2189488 -1.7647597 1.7106428 11.538507 -1.0917809 2.7066844 -2.660679 10.509158 -7.839819 -0.48458984 5.362403 0.80749357 -2.0490122 0.42135644 2.8574893 3.1159706 8.502297 8.046331 6.931066 -4.199104 1.0541811 0.111097395 8.28102 0.33979878 1.2742261 3.1347039 1.955544 -3.9451678 8.836222 9.354652 5.7753243 7.6462197 2.4608533 1.034583 2.1172268 8.8215475 -2.0830173 -2.1828768 -6.721592 -5.4207582 2.829115 3.4763608 1.1343123 -6.323824 -3.067488 0.9133022 4.339615 -4.651211 -5.7244864 0.87548876 2.2161403 -8.460365 -2.042979 2.61448 0.8473511 6.742823 -1.240586 1.0638676 5.737751 -1.365919 2.6301064 4.480461 4.645808 0.91044176 -1.9844071 -8.271741 -3.9181864 -2.477731 -3.3945494 1.5952951 -6.366564 -0.60071635 2.4327219 4.84251 -2.297604 -5.6355095 1.2719651 2.707986 -0.94680977 1.4929029 -1.6811725 7.4381814 5.585636 -5.6975417 2.8130403 1.5143355 -5.842854 1.4863881 -3.691081 -0.58658516 -6.9460144 -6.1251535 -0.047837034 -0.74866664 4.7142544 0.20829047 -2.2565942 -1.6324757 -3.6932356 10.392865 9.242516 -3.6618834 -1.5698695 -3.86636 -0.15648928 -7.347694 -11.036071 -3.8471208 -0.7130307 2.3278816 3.1150258 -10.281045 -8.549234 -1.8774803 11.2342005 4.454206 5.4477835 -2.728435 13.436283 -0.19350678 -3.2346315 -10.943336 0.64672434 -3.3066323 3.597329 5.402638	Pregnenolone sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of pregnenolone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a pregnenolone sulfate.
194166	2.0493858 3.924033 -4.8489137 -15.252277 -1.4992691 -6.8933067 -2.3820286 7.794356 -7.533048 4.0509853 3.3534164 -21.330875 2.4225097 10.427318 -1.0662954 -8.077951 -3.2665634 0.50857484 -11.838945 2.9666612 -13.375751 -7.5921054 -6.2667 -17.063396 -7.234935 5.8955035 1.6377575 20.383928 -9.993161 -10.261311 -0.545791 -2.7059941 -4.166235 11.904262 13.243066 10.662156 -6.951532 7.054356 -7.74316 6.7310486 2.914099 -9.955439 -0.36658138 -6.556282 -15.575861 -2.5339017 3.7196574 0.9708335 1.6320674 9.097789 7.8202515 0.79226226 5.0577493 9.043491 3.4195726 -6.177214 3.9849944 -4.6421685 0.31365532 -5.6957164 -6.967172 -15.682678 6.223186 19.86566 -0.439277 6.173755 3.6188817 3.340429 -0.61738676 0.1627957 0.06609753 4.7276034 -12.635206 1.9838526 -6.5191946 -2.4174228 -8.588355 13.544523 8.8113575 11.637648 -9.615303 2.504998 1.3471963 9.976767 2.6602213 -3.7474558 8.05887 0.44233966 23.445763 -5.9985876 -4.1491566 1.3789468 2.9821005 -2.328086 -0.9024362 7.3551087 -1.4719894 2.9591887 -0.6408402 9.819276 2.4670424 2.4518638 -8.325783 -4.0757337 -3.7908027 4.5702815 -4.2175703 2.1228018 -0.8447587 12.478369 -9.54419 -4.3414702 -16.549324 -1.9633169 -0.16300544 -3.436913 1.9469436 5.138564 6.8948765 17.814526 13.483928 4.971713 -8.878955 3.7841837 3.0090208 -17.787312 16.568674 16.18991 -3.1680424 2.9584444 21.556768 -8.2964735 -13.287297 4.8275504 9.125235 -3.4069376 -0.7637202 4.2792673 19.017464 0.36513996 -12.728118 1.3053488 -2.5594249 8.827731 11.116492 -21.141775 -6.250059 7.9316406 -12.933248 2.4408917 2.271184 -6.3248405 -19.541409 10.93982 -0.57271904 -6.4022503 5.2661247 11.474898 10.285931 -5.0991783 -7.0624747 5.328864 -8.046766 -13.565503 3.2251499 -2.598841 10.353544 11.4267 -4.744102 0.84744513 -0.08475907 12.468313 -2.3794744 2.6049213 -5.3956795 -10.305535 15.761682 9.782698 -18.89514 -19.759813 9.155179 0.6009406 -5.277124 0.11047839 10.624573 6.282187 -6.9217334 9.209956 5.0954967 12.450259 7.6131535 17.38566 -4.497313 -8.583059 -2.3399632 -3.8613806 0.51794314 4.606529 4.7377977 1.8361075 -3.6588736 -4.7778125 6.621484 9.600775 0.095677346 -5.1811233 2.188146 -4.2499423 8.247821 1.1320573 -1.2250934 2.5313852 0.12146572 -4.125219 -1.1670177 1.9403607 -4.809785 4.3383384 7.7242007 -3.5554862 -3.3756638 -2.211011 -7.5647163 1.720309 -25.010601 0.9820128 -1.6969646 0.12901062 -5.9407926 5.9283366 4.89072 6.3274326 -4.3356404 -10.591403 8.763785 -1.4863691 9.024961 -1.1306316 1.722673 -1.1519791 -5.538527 -2.817779 1.9237081 -3.9254777 4.6420865 2.7621841 2.5720496 -4.900152 -7.7110147 2.4315295 8.008232 2.5909972 4.443178 4.4015703 -3.0973818 -3.7189953 9.469298 -5.410297 -3.0713513 -1.9768306 2.150808 -6.0381374 -8.107778 2.2546792 7.7503614 7.268663 6.9436307 -0.509434 8.225247 -0.5173816 -1.690786 -8.551829 2.2271986 6.947001 13.297696 2.2674606 4.119274 5.078996 4.323592 -8.0907955 -15.170229 -1.9834276 -6.748793 6.3093066 13.122727 0.56612015 -3.4369326 -0.6879702 9.933259 4.973562 10.436968 7.8390265 10.7481165 -8.7297325 -2.821102 -19.034609 4.4463186 3.7882042 2.100902 7.6147623	Caldariellaquinone is a 1-benzothiophene that is 1-benzothiophene-4,7-dione bearing additional methylthio and 3,7,11,15,19,23-hexamethyltetracosyl substituents at positions 5 and 6 respectively. Isolated from Caldariella acidophila. It has a role as a metabolite. It is a member of 1-benzothiophenes, an organic sulfide and a member of p-quinones.
5280552	-1.1271899 5.2828135 -1.0605013 -5.469019 -2.183573 -12.003802 -2.7780018 3.0268037 -3.5086544 2.2245479 8.533656 -9.234341 3.4451227 2.9570012 3.157441 -0.8260007 3.1231604 0.5334483 -12.479826 6.7310586 -5.036112 -7.2045918 1.0146495 -9.334494 -1.8538938 -0.466883 3.4887495 8.9992895 -4.1814547 -5.8955355 -1.4480195 -3.5276513 1.7800398 6.1408944 3.6926513 5.9099336 0.7479447 5.504075 1.9087259 5.300791 -4.4066257 2.3735054 -0.58307743 -4.411621 -4.0328603 0.047481485 3.790525 -0.7438065 -1.6027247 6.3475456 7.492219 3.2685988 -0.16758737 3.9274495 1.6590089 0.98626006 -3.4024272 0.838334 0.40204343 -2.4035184 -1.9822084 -4.08106 1.2274635 5.3275743 -4.211478 2.71426 4.126281 1.5721947 2.248801 0.5533551 5.3534117 3.505893 -4.863942 0.9767567 -4.200303 -4.9238605 -8.331617 6.216459 4.711602 8.102613 -2.9040408 -5.132622 -1.7473615 3.4910777 2.608646 -5.156678 -4.7884707 1.3913416 8.007334 -1.8012413 -0.55345905 -4.00777 1.0032383 4.462321 -0.3207351 1.4783523 2.016328 -2.6657577 -7.2712927 -0.4028801 3.6993833 -3.1054277 -6.732733 -4.2913265 -0.19063704 0.16192012 -4.239538 -2.278444 0.20513378 1.008641 -2.5739572 -4.044219 -5.8800287 -1.669265 4.212355 -2.3337476 0.922531 4.737014 2.0665202 6.3837805 3.19418 -0.33567846 -4.1626887 -4.0090113 4.684016 -6.4530916 7.904028 9.410389 -4.4953084 0.8821698 3.8197682 0.78148246 -9.008747 1.5179385 8.408046 3.1211288 -2.0116427 -2.9979608 11.2654 3.7171764 -2.291823 0.120459534 -0.8133196 4.5140285 11.662848 -12.192299 -3.6550918 3.6963181 -2.6736448 1.2973422 3.9959807 -3.2726562 -10.7958975 2.7623622 0.4902488 3.2240028 7.0651517 3.5270221 4.9805427 -4.7903337 -7.3302035 1.7482134 0.52306294 -4.804958 4.01863 -4.9797587 12.91455 6.385142 -4.494209 -1.6452603 -0.7882127 5.7512164 5.325401 1.8702593 -0.34400806 -0.39848346 10.083453 4.2377825 -6.6518297 -3.3517127 5.587636 -5.1064525 -11.367912 -0.11161139 4.4971004 1.0129273 -7.287295 0.9403459 1.1296668 3.0548456 8.492511 5.170641 4.6293178 -2.031349 -3.3021145 1.7161313 8.509711 0.4873716 1.1617944 -2.0496297 -3.9312074 -3.101437 2.4867377 4.642215 -1.4849377 -2.631723 3.031706 -1.8180878 6.899978 2.6230824 0.39389756 3.1186059 2.0527568 -1.8675424 5.9305468 -0.09159886 -5.3428717 -1.6727426 4.978672 -2.178547 -0.021572024 1.7319242 -8.082997 3.670301 -9.272467 1.1713369 -0.97668433 4.3814807 -2.8323655 0.95371836 5.006681 8.583653 -2.5070207 -2.7573113 -1.6058102 -0.47536764 1.0569613 -0.58034647 -5.1739526 -3.3020203 -0.30826294 -1.1637629 -2.0103412 -0.085083 2.4549038 -3.5071595 -1.4897324 -1.031454 -5.119154 1.0849537 5.94369 5.660823 -2.086973 2.5290463 -3.2064543 -1.0134982 5.174638 -4.9002385 0.22904181 -2.2905207 1.1349758 -7.6008935 -3.078665 -1.0549994 -4.430486 1.9506159 4.590087 -0.18409455 3.125467 -1.6895888 0.26164597 -1.8486454 1.8410401 8.954741 5.9841614 1.1703252 -0.30577195 0.7934444 -0.3348809 -1.8814498 -8.555381 -1.1198906 -0.52129495 3.5553277 5.350983 -2.3453374 3.6514747 -1.2406111 4.6257696 1.6567746 5.873344 -2.027141 5.314494 -4.011164 -0.5088803 -7.140626 1.265834 -2.6383526 6.3620424 4.474187	2-caffeoylisocitric acid is the 2-caffeoyl derivative of isocitric acid. It derives from an isocitric acid. It is a conjugate acid of a 2-caffeoylisocitrate(3-).
7010497	-0.7504187 1.3118618 -1.0112959 -2.4623232 1.5887659 -3.1146545 -0.62063205 2.5883913 -1.9336728 0.7401173 0.84443843 -3.6396563 -0.27563414 -1.3032163 -1.4319652 -0.8179061 -0.82271695 -0.25550234 -4.0777454 1.3107806 -3.0874667 -2.9513428 -2.3455675 -4.22935 -1.1756264 1.8335919 0.87773806 1.9244866 -1.786733 -3.3023894 0.6601126 -1.6598301 0.4398618 3.5165126 2.0081124 2.760942 -1.9868796 3.5547452 -0.04522413 3.3278713 -1.0365897 -1.223868 -1.1373234 -0.0079297125 -4.2129536 -0.28560913 -0.56874704 1.9654546 -0.4874999 3.9892535 1.6229641 0.84096956 1.0988846 2.0240705 2.164277 -1.2043302 2.2939148 0.8258325 0.014691941 -2.179972 -0.950106 -1.9114809 3.9604197 3.7891524 -1.3647076 1.8701466 1.6313168 0.89983654 -0.00985489 0.67682266 0.61731136 1.9151016 -3.230836 1.109131 -1.7948946 -0.16732432 -1.9188972 1.2070432 0.9076314 2.798593 -3.967552 -0.9977131 -0.9071504 4.0581093 1.7404299 -2.436088 0.4134035 1.6008319 4.510076 0.046841025 -0.68492913 1.0598285 -0.22082014 1.7891613 -0.63566995 0.55840003 -0.13455546 -0.76071584 -0.1283995 2.3738642 1.4188632 1.6796159 -2.175349 -1.3933772 -0.77563417 -0.20955831 -0.8401914 0.2757525 0.32418638 3.163063 -2.7963588 -1.0994816 -3.1181226 -0.079546526 0.7277509 -2.2637482 0.9951563 2.3519719 1.4400225 3.4869988 2.1883101 1.3559822 -2.9467409 -0.16862753 0.77723515 -3.6803248 4.5662303 4.278216 -0.8322017 1.8994431 4.7438955 -0.69132686 -2.1208227 3.4576688 2.6460721 -1.0843748 -0.79819393 0.21789446 6.7933383 -0.0409362 -1.6977077 -0.5569872 0.91058505 2.8024292 4.136192 -5.4801297 -2.48368 4.1745677 -4.253425 1.0263882 1.2095209 -0.049480565 -2.3364534 1.9648771 -0.6376042 0.5710001 4.602391 2.5549352 3.9657025 -0.6731183 -4.0399756 0.27903578 -2.8926876 -3.0065367 1.5769349 -1.7489232 4.437103 3.1506188 -1.939632 0.3795335 0.24726246 2.4769998 1.0393418 0.14761366 -0.44712323 -1.7317991 5.7639856 4.0284076 -5.7880898 -6.2130857 2.2445924 -1.035977 -2.0356853 0.7076852 3.9062061 2.223197 -0.6255155 -0.123039894 2.2074971 2.936611 3.7067025 3.7942405 -0.20673388 -1.7193803 -1.1165812 0.7176508 0.21809891 2.3637989 1.726954 -0.6289412 -2.713916 -1.358693 1.861665 2.4979103 -0.44834793 -1.8838729 1.0569267 1.2041947 1.2297131 1.471344 -0.5183619 0.4205922 0.63375944 -1.9775894 1.1745726 1.0434778 -3.356028 -0.82660145 1.8565338 -0.6121626 -0.46680793 0.9763077 -2.0774086 1.9665155 -5.9292526 -0.5328641 -1.9836746 1.1781368 -2.5882716 2.869822 -0.85602695 1.3241749 -3.686084 -0.93468684 1.1050186 1.3350526 2.9291852 0.13357362 -0.5256747 0.5112394 0.08060494 0.51276726 0.9808713 0.0021779835 1.5500505 -1.2719939 0.1586575 -1.151241 -1.8540906 1.5473131 3.1171596 0.95178974 -0.19277993 2.0976124 -1.2128316 -0.89872646 2.72565 -3.8683507 -0.06832547 -0.24297173 0.97239184 -2.1855173 -0.7552944 -1.3671091 1.5547155 0.26828277 2.525964 0.01592207 3.2699397 -0.9834094 -1.6007794 -0.17556106 1.4491537 1.2319348 2.8660781 0.505237 -0.7741024 -0.97739184 0.20425805 -0.7167277 -2.9588568 -1.7000022 -0.18361673 0.32362425 4.429927 -0.92444986 0.5714314 0.67070866 2.0058315 0.091994695 4.969734 -0.926564 3.0905209 -1.6078624 -0.7502323 -4.153465 0.5007762 0.076423615 1.6154747 2.1591089	N(2)-methyl-L-lysine is a N-methyl-L-amino acid that is the N(alpha)-methyl derivative of L-lysine. It is a L-lysine derivative and a N-methyl-L-alpha-amino acid.
86289257	5.5071235 7.0345545 3.1769395 -7.129821 0.74272645 -7.264821 -3.169679 7.498481 -4.5393186 6.4473495 9.088298 -7.9984407 1.9922097 -2.7975147 -1.5359478 -5.6096015 1.3988914 6.2066875 -11.129311 1.0714514 -6.274885 -5.898591 -2.2018251 -12.190465 -5.4828296 6.933589 0.97460186 11.159616 -7.9801016 -7.168455 -1.6796136 -5.4505043 -0.9140549 5.9817343 9.075687 7.532134 -2.9302402 14.482211 -3.0767386 8.057367 -3.7981617 -6.499933 -0.6997428 -4.0876184 -10.459869 2.3098414 0.15281896 1.5264952 -2.981044 4.1374907 10.061972 2.8356345 7.531115 6.637594 6.3701053 -7.4721456 0.41000172 -2.5113893 -2.1299613 -3.8248816 -0.507121 -10.580771 0.4913552 12.511663 5.392305 1.9054824 0.5853976 -1.2534668 6.374556 -2.9657724 1.2939163 0.38449502 -6.9581065 5.3587713 -2.0292208 0.94011736 -5.3871665 6.8890114 2.7184265 2.3424044 -6.210752 -3.8490918 -0.37892622 5.5645275 1.0417948 -0.7104138 4.4850183 5.026614 13.563017 -6.480127 1.2066969 6.0402384 7.2947893 -0.69946134 -1.9064184 0.5098102 5.632296 -1.3928311 6.411359 5.8771176 6.481969 4.246695 -6.6006546 -2.7708025 -11.37837 3.1611786 0.71191806 -2.4873576 5.5840282 10.877608 -6.2615314 2.809834 -9.7426815 -1.2126752 2.9355502 1.3146344 -2.6015944 2.5952194 6.1421394 9.177239 14.022914 1.6852676 -8.323405 -0.49086446 5.1866374 -17.463524 10.134634 12.92138 1.2394854 9.678221 12.458685 -6.262854 -5.840525 6.427538 9.697391 -1.5748242 7.0099497 2.9149356 15.329816 2.6681204 -5.157398 1.3175383 -1.4998652 5.563243 11.923012 -18.09149 -4.1316605 13.134074 -8.810074 1.9403694 3.4835858 1.0841546 -9.045438 -0.13786629 -3.54703 4.802473 7.0546174 12.134774 16.22229 -1.689188 -12.913195 4.6941442 -7.241582 -7.894498 7.4000335 -1.6972084 7.320293 9.680684 -8.765031 7.379158 5.8740845 10.26309 0.7123444 1.2772021 -2.7291176 -1.6762372 15.5590315 6.228728 -7.781148 -11.23988 1.4279348 2.7451787 -6.167956 -0.07408863 7.0082765 4.0603614 -1.8982595 0.77413964 4.1972327 8.13968 2.8573532 14.848419 -0.48994434 -1.3439907 -1.8964853 1.2191758 4.3440385 6.201777 1.6942223 1.0937088 -10.2549925 -2.0310302 5.032225 5.2499003 3.2775779 -4.892016 0.78672945 2.034919 2.9438238 4.13729 -4.899326 -0.836098 5.178454 -9.707238 0.89109766 -2.546786 -5.5210934 -2.7291064 11.461886 -2.01489 -4.607866 7.3948545 -7.2749515 5.631889 -17.923288 1.7077959 -4.391675 0.1677266 -6.8672338 5.0256286 1.7145371 3.6792178 -5.0001154 -5.5351977 1.1069698 0.75188345 13.0504265 -2.9883883 -5.230466 -1.6339221 -0.12026935 -1.3485391 2.5647197 -2.947361 4.3108044 2.5057209 1.6017123 0.061987504 -2.1622992 7.958646 7.2632046 -1.1121801 -1.2190433 -0.2316712 1.1936641 -3.0568507 6.078804 -7.71931 -6.0005584 -4.8760233 3.1492176 -6.3704753 -0.46007064 -4.909465 6.794079 -0.3753004 0.42129007 -6.1401086 6.6628795 -4.95604 -4.7266016 -1.5092475 4.6907244 1.0888869 3.8411615 12.668343 -3.6820421 -7.154245 6.435119 -2.3200276 -4.2100143 -1.19514 -5.90167 -2.5264926 8.283218 2.9914742 3.5383275 -3.90129 6.7345176 5.5561156 10.14738 2.8960814 6.354513 -1.3277727 5.035258 -5.4906316 3.5103724 2.2936876 4.7428246 7.0122027	1-oleoylglycerone 3-phosphate(2-) is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleoylglycerone 3-phosphate.
5280435	0.51762164 1.2309828 -0.9104874 -8.72934 -1.7854637 -4.2529626 -1.3695437 3.6122878 -3.942573 3.4465141 2.9925582 -10.672578 1.2855223 2.583818 -0.5004529 -4.176251 -1.4701817 -1.016919 -6.8547373 -0.57980025 -5.643671 -3.529837 -3.7535021 -8.933307 -4.081974 2.265524 1.9756145 11.445419 -4.8757725 -4.883647 0.70173615 -2.702605 -2.3691077 4.6163735 8.332741 4.741477 -3.356098 4.552247 -3.572847 3.4035964 1.8393744 -5.651956 -1.0076929 -3.9575212 -8.802332 -0.3258431 -0.7029715 3.241695 1.044392 6.571662 3.8983657 -0.51279926 3.4807563 4.4169836 3.185559 -3.77517 1.4191674 -0.9254044 0.082269825 -4.1310472 -1.5570756 -8.994083 3.9562504 10.74875 0.08786888 2.6418223 2.7439659 -0.37141776 2.2452316 -1.5570529 0.26155365 2.858329 -7.4771595 1.9944643 -3.1605985 -0.5135016 -3.6969314 5.8999467 2.2739305 2.1819248 -5.3417363 2.0442321 -1.2704765 4.9792824 2.400944 -2.3889813 4.038975 0.25003505 11.272835 -2.558099 -0.73218554 2.3278515 3.494408 -1.3824947 0.31547046 3.0858076 -0.6239605 2.4240954 0.24848484 3.8452272 2.5312989 2.5402205 -4.160992 -2.1087074 -4.3185406 3.5616593 -2.610614 1.9758084 0.8880933 6.312105 -4.1428246 -0.3440861 -8.053333 -1.2221565 -0.6789091 -2.5898185 -1.1774737 3.9464266 3.8401282 9.388412 7.176943 4.229993 -1.3054128 3.2275116 -0.30226696 -10.050374 7.412998 9.520685 -1.5810485 2.318344 9.647549 -3.9862244 -6.673065 3.4813888 3.731567 -2.1474998 -0.2995961 3.4857087 13.640714 -0.13380924 -7.111816 0.63354814 -0.40585235 4.8914714 5.6604137 -14.796448 -3.1381402 4.3299313 -7.1583686 1.4831228 -2.038623 -2.1848245 -9.956591 6.0637455 1.263496 -2.588337 3.3641238 8.071668 9.737272 -1.2752688 -6.8560104 2.3549588 -2.5682805 -8.184616 1.4103315 0.11587705 4.3529253 6.365617 -3.9892025 2.115391 1.1518924 9.249575 -2.7310781 2.2026267 -4.4085236 -4.7511187 8.57828 7.359996 -10.19078 -11.859706 2.3265805 0.595745 -3.748016 1.566318 6.363683 3.566118 -1.8767557 3.0722406 2.6004746 7.534188 2.173029 10.700648 -1.7348932 -3.778864 0.5691712 -0.19496454 1.8288854 3.1757283 3.1523142 2.6812828 -1.6030765 1.1565 3.5425537 5.483097 0.07356182 -4.427533 2.03186 -1.7132037 2.6593504 0.96236587 -1.9584913 -1.3896654 -1.3118644 -5.8719816 -1.3178387 -0.31528467 -1.2955567 0.7157224 5.967585 -1.9175197 -1.8836943 2.8672225 -4.6143956 2.608931 -12.716749 2.0359135 -4.067415 2.6396 -3.9053156 5.7410173 1.7950249 1.6152122 -4.4686513 -4.745031 4.9234066 -0.99378335 5.5392337 -1.5089574 -2.4855647 -2.2299721 -3.674691 1.9513823 2.5295472 -2.5590768 2.565822 3.3300004 -1.2939996 -1.7911072 -3.9030766 3.0999494 3.783641 0.27170888 0.6669665 2.6170971 0.14093164 -3.0219061 3.6846204 -3.1994584 -3.3588264 0.5504397 0.15340298 -4.1704974 -2.1460586 0.11042369 4.309613 4.5810823 3.2909052 -0.19248126 4.546541 -2.35977 -2.210472 -4.9588137 0.2512335 1.731137 4.7502203 4.6349335 0.8823281 1.528709 3.2839189 -2.6108596 -7.867734 3.459478 -3.5237157 0.6751136 7.0429173 0.62671095 -2.9074655 -0.47152388 6.145459 4.446636 6.556011 3.9849868 5.5682817 -3.1464953 -1.8683208 -9.545447 1.3499526 1.4473693 2.0836213 3.4930212	Phytol is a diterpenoid that is hexadec-2-en-1-ol substituted by methyl groups at positions 3, 7, 11 and 15. It has a role as a plant metabolite, a schistosomicide drug and an algal metabolite. It is a diterpenoid and a long-chain primary fatty alcohol.
444773	0.0019162297 6.8046527 -1.2354736 -3.4748144 0.107093036 -5.398782 -1.1469223 5.117474 0.8567259 1.8631282 5.369492 -6.4867654 1.3965632 7.132305 2.0481331 -1.9293858 3.0954726 -0.279374 -11.09277 5.107456 -5.9429283 -5.813428 -3.9062068 -5.6736665 -4.377552 0.72299314 1.6651025 7.417287 -3.5284972 -3.1690943 0.3829694 0.08319402 3.3428354 5.233728 4.221451 5.2689247 2.4187222 4.293942 -0.9283083 0.3070775 -2.8702745 1.0328007 -1.7250041 -5.2163725 -6.0735865 -0.78583056 5.788359 -2.0562143 0.58287984 3.7979794 5.4144034 -0.5558985 3.0870893 4.45514 4.168922 -0.8042377 -0.6897482 -1.8232436 -4.291984 -3.839814 -0.9535245 -4.5343027 4.0858235 6.2711415 -2.4687562 1.288848 1.1473603 2.3138716 1.7289939 2.54127 0.5666133 2.9763124 -6.8038163 -0.18158683 -1.8477027 0.09561455 -6.002171 4.5285296 3.9552884 5.537143 -1.6528249 -3.0502427 -0.06517127 1.0579139 -0.9768066 -1.5676119 2.2471583 1.7797352 7.5044847 -2.3698075 -3.7863722 -1.6044412 2.028741 0.64691037 -0.9015614 2.7511675 3.8759964 0.23416004 -1.4425584 0.68876195 3.1555243 -1.3951874 -6.711457 -2.7469163 0.4272403 -2.0323975 0.27591592 -1.0153925 1.4127238 2.8583703 -4.2586274 -3.048059 -4.1570363 -1.652349 3.6608708 -3.323521 2.0844486 1.0130597 1.8617886 6.130063 4.4111853 0.8159409 -8.227671 -0.7948035 3.94675 -5.7877493 9.233027 4.767317 -1.6404511 4.557165 6.500237 2.1636808 -8.183361 5.073981 9.726713 1.0216806 1.4787548 -0.9731518 10.885496 5.8290873 -2.2784529 -1.0169957 -2.220371 4.9165998 7.9306746 -10.76156 -2.3014936 5.804721 -8.434263 2.22912 5.8684297 -0.93818516 -11.6628895 1.3544197 -2.2098505 1.7552874 7.7240124 5.6256375 5.227944 -5.795896 -5.2583375 1.01895 -6.101704 -4.253291 3.0564015 -5.6558695 10.5222225 3.7084343 -2.7514174 -1.0776868 0.2769745 2.5111806 6.6371617 -1.3577839 -1.1706041 -2.9990969 7.709977 3.8469179 -2.1442053 -2.3016405 3.2710505 -2.577301 -3.7250726 -1.1223189 6.2013392 0.01965766 -0.70973253 1.5041895 0.9165766 1.224294 6.345543 4.682611 1.6310285 -2.8070838 -2.211131 0.36225224 0.39949104 -2.066038 -1.6448945 -2.201767 -2.7327847 -4.8845296 4.2596054 4.858793 -0.93686223 1.8635352 1.4095981 0.007473469 6.1805134 4.8011475 0.47291717 3.1076257 1.0537088 1.0449108 1.2274821 1.6634834 -2.611616 4.6659975 4.586508 -0.923638 -1.7315464 -4.169694 -5.1048994 3.6229727 -6.7686486 -2.319592 1.8804054 -0.3642596 -0.9549431 -2.3303862 0.43899888 5.793099 -3.0278428 -1.7740822 -0.6588062 0.53014946 2.5255926 -1.2402425 0.16133797 0.21475023 1.1939914 -1.2534297 -1.9441879 -1.6813228 4.4108224 -1.6567194 0.6189898 -0.78885496 -0.21955901 0.362634 2.9492188 2.8888445 1.9000977 0.6090117 -3.4963331 -0.44444 2.716804 -6.7087293 0.42784318 -1.3635914 -0.021158766 -4.34985 -2.7107968 1.9844681 -0.92748725 0.29152018 2.181789 0.38094288 0.608086 -0.4025372 1.0982167 1.5195436 3.4829705 1.6628075 8.266221 -0.5301545 0.88044965 -1.9914832 -0.10907614 -0.03976863 -2.5665925 -3.4450214 -4.018629 2.9378672 5.3381515 -5.0678906 2.8346105 -0.11153364 3.5967057 -1.823181 4.329916 -2.1011837 4.5953517 -3.9979184 -0.2613395 -4.556424 -1.674562 2.3340106 2.4221306 3.165386	N-(5'-phosphopyridoxyl)-L-alanine is an alanine derivative arising from reductive N-alkylation of L-alanine by pyridoxal-5-phosphate. It has a role as an epitope and an antigen. It is a L-alanine derivative, a non-proteinogenic L-alpha-amino acid, a monohydroxypyridine and a phosphate monoester. It derives from a pyridoxal. It is a conjugate acid of a N-(5'-phosphonatopyridoxyl)-L-alaninate(2-). It is an enantiomer of a N-(5'-phosphopyridoxyl)-D-alanine.
119058144	5.1918683 9.690777 1.706776 -6.1541095 -3.4998343 -6.2752237 -7.2408934 1.4234164 -10.919096 8.048893 13.259126 -5.842016 4.9312935 3.273035 2.3193545 -4.6600323 5.730238 5.4876895 -12.810601 3.8803952 -2.4156892 -3.1545455 -0.49083322 -8.357644 -6.63554 5.437283 4.6370497 11.878286 -4.755462 -6.7949514 -1.0187105 -6.2151623 -4.597402 4.6353545 14.441457 7.3367753 0.8060707 7.0259776 -0.26851544 5.8402066 2.0651705 -8.038899 -1.096788 -0.2603147 -7.7160263 4.1021476 -0.24032488 1.1770939 -3.5999875 2.586454 8.844239 6.0054374 6.8283215 6.0696607 1.7561163 -4.4058113 -2.0784805 1.1572924 0.66822684 -4.752125 1.1737654 -8.337075 -1.5560602 9.921056 2.7302625 0.65233994 3.4668522 -0.31476307 5.110259 -10.761561 6.1718025 -1.0129093 -5.2316504 -0.14974105 -1.9441807 3.447533 -4.5824485 7.582078 3.9174821 3.0370026 -3.408795 0.7740455 2.6410778 10.354297 2.055516 -1.4468431 -3.1922913 -0.98593897 9.299552 -6.964854 2.8009832 2.7819064 7.5533304 -2.7443595 -2.9478693 1.3351282 -1.3335643 1.2212709 -0.31152028 2.9485362 4.8751364 -0.39684743 -5.8629794 -2.1752737 -6.7838387 5.6514597 -2.1534526 1.3775053 4.437455 5.999309 -5.2402134 -0.48590645 -11.728051 -5.5795536 -0.92670166 2.0304894 -8.082633 7.4185843 6.147435 8.99623 13.569417 -1.0249903 4.4195213 1.8596598 9.196846 -17.634783 9.327359 12.965637 -5.5391135 9.2401 9.60525 -6.646287 -4.5348945 1.7211608 7.888184 -5.4420185 3.2432506 -0.7241258 11.711197 3.8379133 -1.6168015 0.2727313 3.602277 5.720441 8.294873 -14.355597 -3.0267797 8.309014 -6.5628157 -2.0313258 -2.2642572 -2.6576238 -10.915846 2.5360644 -0.62236047 -0.45843387 -1.1408902 8.431915 12.907866 -2.77996 -10.559548 7.7951207 0.46671665 -5.1900883 9.413187 0.34931654 1.7373489 9.720097 -2.7211435 5.177495 -1.5517026 8.477341 -0.95273995 3.6299798 -1.1330565 3.0966444 11.2537 3.1464942 -4.4702506 -4.8040075 1.9757167 3.0513515 -6.4277444 -0.5954316 6.4880233 1.9213529 -5.331403 -1.7765865 3.8731108 7.029831 2.826045 10.993569 1.5356729 -2.8338513 3.3671422 6.6620045 7.3528767 3.0496776 5.8796005 2.1066942 1.6096965 2.4299126 1.7218359 -0.73235065 3.600258 -4.5185328 1.2080672 -6.287726 4.706844 -3.1032498 -2.3816574 3.1341424 7.7177644 -8.15963 4.818175 -4.1405153 1.5919325 -7.9808598 5.034458 -3.6661892 -2.8093178 8.916188 -5.264156 3.7730477 -14.867122 4.54398 -7.8072147 -1.2939395 -4.5314827 5.3838234 4.8867292 1.8860075 0.5811258 -5.0722656 4.514423 -1.6820438 7.9991612 -4.6827 -7.436112 -8.233395 -3.049632 -1.658573 1.6258578 -4.446662 0.64092493 5.5106297 -3.8735106 0.98486537 -4.4452696 11.111492 9.043995 2.7766023 -0.62127644 2.7650735 3.7912772 -6.134648 10.403563 -0.8795563 -9.150847 -5.9869537 6.0423737 -5.073435 -4.302719 -4.3788705 1.4796755 3.8573732 8.647781 -3.0760605 8.721571 -2.4781225 -4.8232155 -1.7677549 0.39593703 2.5876956 -1.1910964 11.943747 0.86407703 3.3195372 6.7985415 -4.955347 -7.793637 7.5123186 -4.0424933 3.1696932 7.6871867 7.479685 0.8371431 -3.8305435 7.2865477 7.4484797 5.6288667 2.4959457 4.5289164 -2.0372856 2.5721896 -0.40354875 0.7788039 2.40086 2.0153685 1.1009808	15(S)-HEPE(1-) is a HEPE(1-) that is the conjugate base of 15(S)-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a HEPE(1-) and a long-chain fatty acid anion. It is a conjugate base of a 15(S)-HEPE. It is an enantiomer of a 15(R)-HEPE(1-).
72853	3.3245564 3.323004 -0.35001704 -4.088145 0.9679744 -3.6969016 -3.5476127 4.6899347 -3.3454213 4.605899 1.6950126 -6.1118193 0.12875319 -0.4666712 -0.034592368 -2.5676 0.55866355 3.3433335 -5.5705833 1.116826 -4.7939596 -4.30675 -2.7280924 -9.188311 -2.121201 6.8143964 0.7286225 7.1896944 -3.577261 -4.802265 0.33457214 -2.690138 0.64527214 5.4993834 5.3085427 2.715928 -3.3625703 10.268889 -1.8379055 5.161418 -3.1808922 -3.9345367 3.818835 -0.6924999 -6.4726396 -0.529314 -1.2712537 1.1509324 -1.6000698 4.6003036 5.774343 1.4268613 4.8822765 3.056868 2.917403 -2.9442265 1.311763 -0.68133897 0.30706018 -1.9183326 1.5953004 -8.342126 0.08701357 9.170364 2.5480497 -0.46919146 -1.498753 1.323906 1.8673035 -2.226237 -0.44404337 0.992995 -3.5002453 2.630583 -0.16483822 -1.5544643 0.60192704 4.5176024 1.2727245 1.4314578 -4.478347 -2.7209418 1.0744796 5.579686 2.5353057 -2.506593 2.8548658 0.8005415 8.774287 -5.0627117 2.3352585 4.3970623 3.8540583 0.13873118 -0.15428242 -0.20427266 -0.7579916 -1.2617859 0.6610385 3.8211417 2.6005962 1.1000955 -5.619699 -0.7376479 -3.0294857 3.362753 0.63682526 -0.5689514 1.2548867 6.541301 -2.7094827 3.9424193 -4.635125 -0.8143567 2.5296326 -2.3680542 1.0949677 2.6363807 4.848742 7.2850604 6.791131 2.2835102 -5.690517 -0.7282326 3.7190225 -10.3242445 6.800045 6.5629025 -0.04998918 5.155092 8.606417 -2.7389672 -4.3680024 2.9978695 6.62289 -0.6961631 3.8913035 3.2419395 9.43064 1.023941 -3.7753043 0.76779664 0.8019525 4.4934926 7.068666 -9.848161 -4.468354 7.652923 -5.8996134 2.3107073 2.2524943 -1.389292 -5.8348556 1.5578158 -3.5550218 2.4451876 5.9849095 7.5691347 10.17547 -1.3267033 -8.269051 0.9050684 -5.1733594 -5.38228 3.56797 -0.81884134 5.5709333 6.486696 -4.2025914 3.8130221 1.3555651 4.668602 0.5701438 0.809575 -1.1314203 -0.7016952 6.903829 4.167198 -7.8188825 -6.8389926 1.9938012 1.1532764 -4.11513 0.5086241 6.833265 2.0792458 -2.9372087 0.3861224 2.908358 6.711455 4.4612594 8.388474 -1.9502232 -0.84315586 -1.8881415 1.529139 1.4508938 4.958739 4.072429 1.8103865 -4.0188923 -2.1101398 3.1684926 4.2773376 0.9578348 -4.7086086 2.0194016 -0.38076675 0.8229064 2.1345599 -1.878106 0.72122324 3.6598437 -6.424649 2.0588908 -1.3146602 -6.401711 -2.7892115 5.241284 -4.581737 -0.24678072 2.1376455 -4.515115 2.779882 -11.370347 -0.3705701 -4.119096 0.5792997 -4.676376 5.169942 -0.3609951 0.93979836 -3.2655282 -3.8438094 0.11129627 1.6088156 8.236499 0.81018114 -2.4748607 -0.6658519 -1.7463939 -3.6275342 -0.26752365 -0.33247414 0.2530125 0.3748651 1.739579 -1.2928766 -4.429394 2.2342336 5.225967 0.04653938 -1.3204106 2.8626883 1.6556906 0.32632807 6.492624 -7.040584 -5.0345383 -4.0896606 -1.7517941 -4.0050545 -2.156454 -2.5028374 0.571032 -1.3267624 0.9265194 -6.3623557 5.148303 -1.4082019 -4.380201 -0.78984106 0.66812253 2.222692 1.1848413 4.850694 -3.2477942 -3.749076 2.317638 -4.0343795 -4.6607966 -1.1898806 -1.1559985 -2.3966613 5.2666793 0.073045515 -0.7160227 -0.3246867 4.4449215 3.828089 4.939577 0.59096193 5.840852 0.4009783 1.1369342 -7.2553988 5.4845724 -2.0651388 2.9081337 5.3488894	Chaulmoogric acid is a monounsaturated long-chain fatty acid composed of tridecanoic acid having a 2-cyclopentenyl substituent at the 13-position. It has a role as a plant metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a cyclopentenyl fatty acid.
8314	0.03873571 0.84908855 -0.48653984 -1.5781521 -1.4900041 -2.2674701 -0.37158018 0.57830036 -1.3110491 0.53878754 1.392007 -3.2670567 0.41974688 0.017317355 -0.5048914 -0.7051667 -0.23550619 -0.81088126 -2.3942587 1.147495 -2.2037687 -1.8495078 -0.2576486 -2.2459664 -1.1239374 -0.22414741 0.28151184 1.9286731 -1.2242873 -1.7728549 0.34984994 -1.8121479 -0.78996986 2.4400814 1.9801899 1.483373 -0.9241599 1.5199101 0.025878621 1.8977723 -0.9487475 0.11651273 -0.25219375 -0.9301558 -2.1362236 -0.4595828 0.16787809 0.7707182 0.049904108 2.6176634 1.7518166 0.3727569 0.16249974 1.5944932 0.68947333 0.07737867 0.26220706 0.37725627 -0.3324814 -1.0169636 -0.6597403 -2.7408543 1.1076151 3.4509225 -0.8831876 1.1150582 1.756147 0.8066357 0.19340083 0.6588975 -0.10570836 1.4767745 -2.1455073 -0.78615344 -0.7679161 -0.9129041 -1.4247141 1.2812095 -0.04482293 1.2251998 -1.1568223 0.3173727 -0.6948252 2.2306416 1.1063459 -2.008018 -0.6666328 0.20113786 2.740265 -0.22571227 0.05632957 0.24075821 -0.36764452 0.7422284 -0.1741373 1.6905553 0.09540288 0.796362 -1.0080659 -0.22077453 0.5200373 -0.62242305 -1.3082796 -0.49980766 -0.7302953 -0.044850044 -1.2711227 0.34513775 -1.2987031 1.1003186 -0.55160445 -1.6771872 -1.8599437 -0.5479776 -0.14355388 -0.2514524 0.66905665 2.2335145 1.0175805 1.9592757 0.74521124 0.56256104 -1.0044187 -0.12779506 0.53465897 -1.4489636 2.896021 2.2096334 -0.3632766 -0.20065178 2.9711566 0.13651042 -2.61083 1.687771 1.7974162 0.1719763 0.08415447 0.89899117 3.7591863 0.20015481 -1.3399427 0.21903324 -1.3414232 0.8126658 2.1773102 -3.3651848 -1.1987312 0.82533896 -0.6500261 0.66817737 -0.998238 -0.8770348 -3.034509 1.0843283 0.67522174 -0.8066962 1.7494025 1.3135769 1.9074515 -0.73913246 -2.1059964 0.2623124 -0.380781 -2.0228107 -0.223256 -1.2217966 2.9907234 1.9335576 -1.9717528 -0.037922025 -0.1452602 2.6286843 0.31701657 1.2558892 -1.4844311 -0.75627685 2.9371557 2.9392266 -2.3299913 -3.2463865 1.1243011 -0.36270922 -2.1520333 0.9133331 1.8833076 0.6128339 -1.5507697 0.45938626 0.81999135 1.8177136 1.2910106 2.4639952 0.5895977 -0.96231085 0.4064328 -0.6848984 1.7287458 0.90371585 0.3590932 0.046649247 -1.0208899 0.10397949 0.6995593 2.0417278 -1.1445723 -0.45497766 1.5263563 -0.02994676 1.1145252 1.4659196 0.10079245 -0.6091502 0.134689 -0.47612637 1.2157056 0.6451985 -1.2136316 -0.9590971 1.2894601 -0.21240216 -1.0168707 0.73707676 -1.8750006 1.47208 -3.299204 0.5463517 -1.5788033 1.5442564 -1.6445055 1.2803909 0.8146567 1.2407268 -1.1531129 -1.1652907 1.4643567 0.37419072 1.1804547 -0.36739764 -0.9696112 -0.6434737 -1.1430795 1.0726321 1.0050695 0.30592668 0.20726703 -0.90207934 -0.25424773 -0.72899437 -1.9106903 -0.65941465 1.6610371 0.59920895 -0.8625176 0.3648296 -0.42848423 -0.47892407 0.80882573 -0.1259341 -0.16474843 0.45861968 0.48039186 -0.86360943 -0.8084726 -0.46975046 0.49025887 0.99612933 1.2594364 -0.12314421 1.3865408 -0.6779435 0.5220449 -1.7368033 0.5000268 0.9681057 1.2987452 -0.16770718 -0.001477126 0.024851277 0.35130718 -1.0592425 -2.162455 0.7522987 0.60029775 1.3602557 2.039248 0.16706112 0.28294998 -0.50652033 1.1997199 0.47072482 3.0056672 -0.09940168 1.5268779 -2.2014263 -1.22997 -2.7123053 -0.59145075 -0.5045491 0.43510178 1.3751894	2-methylbutyric acid is a methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of a 2-methylbutyrate.
6955724	0.9093632 5.7092867 -2.2843332 -2.2021809 2.3626182 -7.221332 -9.47548 1.4702983 -4.0326214 2.331967 6.324145 -7.2389636 -1.122622 8.978104 3.132612 0.7341163 4.401194 1.5996448 -8.28638 6.8327374 -5.199812 -3.8350296 -5.6976624 -7.2795305 -1.9611263 1.74583 -1.9191368 9.580158 0.3210235 -1.8123633 2.881924 -1.3164673 4.0074286 3.9916368 1.5881487 1.0191083 2.274754 4.0615997 -2.8230615 -3.7788522 -7.212355 3.748529 4.6159444 -1.9319971 2.0538898 -6.0638986 7.4917936 -6.4756026 -0.638365 3.3178957 6.422146 -1.6320194 4.986209 1.8948205 -0.86541474 1.9472382 -4.369221 -1.9585896 -5.936823 0.40947032 0.8532633 -1.2195314 -5.162538 5.327324 0.9271737 -1.4669437 1.2769982 -0.59751415 0.73181194 1.2782223 -0.7086342 2.0040643 0.90833604 0.7896222 0.042845972 -3.4826195 -5.8957615 10.184885 8.344798 3.4378726 2.314106 -3.9480348 1.4512204 0.7158003 0.29964718 -4.910545 2.772572 -3.8927128 13.029536 -4.141055 -2.370289 -7.107497 -0.936229 -0.6119304 -2.1076438 2.2338347 -0.6503256 -1.275059 -5.1103277 -0.6877214 1.1834008 -8.068893 -8.767259 -3.8371456 7.1480985 4.9789815 -1.5426462 -5.726405 0.53180724 6.092844 -2.8918998 -2.3364205 -1.3620161 -0.7692324 9.421485 -7.9027724 0.9036899 1.0435328 3.4120455 5.56792 2.691949 -0.83744746 -4.9942284 -0.21221134 9.248923 -10.646004 8.061058 7.4418983 -1.9259412 2.5333931 3.8318639 0.6955041 -9.4525 3.3038201 10.361401 7.1154304 2.455022 -2.6323478 2.0798821 4.84598 -1.6316527 -0.19587311 2.4453146 4.9396315 7.1416926 -6.598655 -0.90452254 2.8656013 -7.619503 2.691067 4.919875 -2.6309159 -9.286452 0.18622847 -1.0356429 -0.23795459 7.424715 -0.2762031 1.8728038 -7.140614 -5.110763 -1.1491296 -4.4724555 -2.8747246 2.9138896 -4.0270414 11.778941 3.472055 -3.5272298 -4.489156 -1.8660527 -1.0138165 8.212159 -2.2329595 1.9551169 -3.369735 2.0813544 2.8532438 -5.1312194 4.5381165 4.2464256 2.6239846 -8.272497 -3.1429193 5.9843636 -0.6275623 -3.856455 0.23413888 0.22432828 2.0820384 7.7878814 -3.0188756 0.20767945 -0.85253614 -4.7531586 -1.7264665 4.887131 -1.2171148 -0.21414179 2.2830198 3.654559 -6.92772 2.1724243 4.0072002 3.2270443 1.1155673 -2.1487756 -0.8717361 2.3178859 4.6768827 -0.6355337 4.079602 2.4034522 -2.267099 6.8814325 4.2791023 -1.5617192 -0.543246 -5.1758237 -2.511523 8.239033 -10.013509 -8.698217 -4.4533205 -5.5472274 -3.2573712 4.750481 -3.2788758 1.4056314 -1.8307452 1.945255 6.407111 5.5988445 -2.2085142 -1.6834304 2.2776067 -2.690405 4.167242 -1.0877639 -1.9353305 0.18388663 -8.101852 -6.9515004 3.322518 -1.5269973 -4.253038 5.009141 2.7913525 -6.3099046 0.26026052 3.8135712 8.760949 5.7389765 1.8072219 -6.0083547 1.6300735 5.2493434 -7.7828083 -0.8251934 -6.964348 -4.909462 -3.2343872 -4.418141 2.4861884 -10.615599 -2.7835956 -3.7797456 0.55367595 1.9201164 4.691186 1.6532301 -3.2358463 0.802219 6.53326 13.694677 -6.4908147 1.4643247 2.7926638 -2.6309485 -1.1464494 -11.265275 -7.7359524 -6.82379 7.454498 3.258702 -6.145642 0.36226997 -3.5261772 7.5926833 0.09597962 0.86961377 -0.12053695 10.541406 -1.7856532 3.725751 -7.786544 1.3359501 -2.5209625 1.7463593 7.4074187	Paroxetinium(1+) is an organic cation that is the conjugate acid of paroxetine, arising from protonation of the piperidine nitrogen. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a paroxetine.
25074411	-1.0952334 3.1331468 -5.6400385 -16.405226 -9.155033 -5.523171 -7.8869123 6.255141 -5.8385286 12.425721 16.42287 -13.727821 12.423886 15.410213 10.922619 -11.522413 12.308693 0.32794324 -27.6715 -8.684177 2.065484 -11.861354 -4.757423 -18.929754 -6.608949 -3.4711068 5.433922 34.434666 -10.015566 -10.922335 -1.2910738 -1.5906684 7.5480466 6.385758 16.94038 11.606529 -1.7004346 9.087478 2.1354399 -1.5195705 12.03074 -6.0034657 -2.2090473 -18.538422 -10.974432 3.0519214 3.595287 -0.9458872 1.9231216 12.889122 13.701024 -8.124663 17.076324 19.309488 9.136022 -2.6063669 -8.865243 -7.098489 -4.097046 -13.490358 6.937968 -13.3914175 -1.0473644 21.889742 -7.349295 3.2307396 6.0890307 -4.2735634 13.660029 2.9699678 11.075572 4.4853096 -19.91917 3.7832582 -7.198109 -1.1417568 -14.692718 10.650656 12.73032 -3.984812 -12.183366 -2.327855 -6.196049 8.112754 4.853891 -0.35985932 -0.76052284 -7.4162755 17.47972 -5.1023245 -4.8036227 5.0247602 18.729574 1.731582 2.1961246 2.0130198 10.944132 2.1361673 5.655902 -3.0650148 6.552394 -8.363407 -17.155775 -9.70624 -7.2406945 11.171294 -1.4403932 -6.3150654 11.590026 5.5887275 -7.668281 4.7127266 -22.851566 -3.8286746 -4.050775 -9.496712 -7.416183 5.2195687 10.590808 23.90655 18.558386 3.8275316 15.754059 6.3009996 6.790142 -30.816397 18.179304 15.160965 -7.7752166 16.557083 12.39133 -3.7025445 -21.30108 10.98746 20.95626 -1.7727344 -3.2619097 6.270254 34.853367 20.19083 -16.717789 -1.258856 -6.083274 14.417233 13.587821 -44.885223 -6.195068 4.368382 -27.034052 4.23506 -7.788994 -1.9591432 -35.17296 14.55976 5.08451 -1.7605317 13.7451315 21.48456 28.865885 -15.279341 -29.709219 8.56932 -3.763375 -18.543385 10.909221 -3.731583 6.801294 24.051535 -13.22629 3.0504746 7.9681826 19.23364 -0.06908362 7.09548 -10.149538 -6.425875 22.15185 17.778898 -13.436545 -10.366327 3.0465534 0.11025187 -16.934717 -4.280596 17.892685 2.1837442 -13.152316 4.1227956 1.7459476 6.7920256 1.548073 22.775614 8.506758 -7.192802 0.6485196 2.7784376 12.766437 -2.1226735 5.315031 7.5602574 0.14564776 -1.1213274 10.4411335 10.181247 -3.9714518 -6.421004 4.2494354 -7.686464 7.251222 1.291811 -14.3285 9.943384 1.3362834 -18.207615 9.844553 -5.027229 5.8496695 0.7186333 14.482297 -4.86174 1.5202119 13.639774 -15.191412 9.437175 -26.858284 9.934406 -1.4531333 3.1505058 0.085170746 2.415448 5.7341447 8.125183 -8.583958 -12.770404 6.3452296 3.8097434 5.0779696 -10.792083 -7.916713 -15.494084 -3.1622496 5.4109817 -0.8949219 -7.979499 -3.332994 7.2875333 2.3137178 -0.09835328 -6.8520365 16.49369 3.5910976 0.2135153 3.786816 2.1011503 1.6033428 -8.123812 10.77958 -14.200259 -4.5034986 -7.333449 -3.6807613 -22.853992 -10.834887 3.279888 -2.280983 14.725754 6.8254976 7.5864544 8.3241 -1.8274293 -6.5282364 -7.2434525 9.085882 12.629883 3.4007816 10.941263 2.5014536 6.6810155 10.68693 -2.1266198 -26.442991 15.730178 -17.254353 -0.11034393 15.778109 -5.2516875 0.4411744 -2.131014 22.058935 13.878475 16.193275 8.211556 14.178666 3.4742677 -0.55981416 -13.295435 4.9616194 7.597413 5.6599255 5.626847	Ubiquinol-8 is a ubiquinol in which the polyprenyl substituent is octaprenyl. It has a role as an antineoplastic agent. It is an ubiquinol and a polyprenylhydroquinone.
46197718	3.2177856 7.153828 -2.9988487 -5.5307326 -1.8335438 -6.904558 -5.9533496 4.190073 0.3859808 7.237964 6.6207137 -7.5466967 0.5671939 9.614907 4.5022006 -1.9307091 12.465331 -0.92871547 -14.140995 5.987212 -5.251344 -13.498346 -4.901522 -4.659219 -2.1098852 0.58246285 2.351852 11.920858 -2.626607 -6.7055054 -0.35888892 -2.160922 1.6919022 8.14522 6.6460977 3.4786634 -0.1553759 7.643985 -1.3021504 0.75897115 -4.791716 1.7294707 7.968363 -7.7584596 -3.7353451 -3.4035428 3.5310493 -1.5401896 -3.5088866 8.608551 9.278402 -1.9775457 6.447199 5.4840245 0.98981446 5.352158 -3.298057 1.7368466 -2.2691216 -2.2030451 6.711244 -5.7748747 -2.2944558 7.5915413 -3.620782 -0.80453 4.2730618 5.527623 0.97251725 1.2678211 -0.55525124 2.0006316 -7.3213706 -0.03793177 0.3479899 -4.9455957 -3.9514685 9.334497 7.8549013 9.219568 -3.276535 -6.456199 -1.36241 6.690667 3.1042182 -5.047674 1.858927 -2.8434193 11.185383 -4.2105455 1.2540262 -1.0252012 -2.1665466 3.2862823 -0.22912806 3.7495065 2.810791 0.46921954 -8.53623 -1.9583313 1.5711669 -8.358505 -10.959232 -2.294923 7.695165 2.9623816 -3.3323238 -8.072243 -1.7203466 5.603815 -7.864114 -0.23090988 -0.89256614 0.25298885 7.3315682 -4.92491 1.9930748 -2.0668383 4.405001 9.396926 3.753153 -1.0486724 -7.0375147 -3.5849957 10.13231 -9.562662 9.538317 4.466758 -4.226914 7.065792 5.1571693 1.1057564 -11.221846 3.448721 12.474068 3.85665 1.0240752 -0.04507202 10.426488 10.117077 -3.6655414 -3.2681928 -0.718708 5.89757 8.695763 -8.873286 -6.617302 5.5180397 -9.183337 0.85140324 3.5277698 -2.8832493 -13.503482 3.4515188 0.2743189 -1.1176939 9.683828 5.7544107 5.2743015 -7.5003633 -6.9320426 1.0707605 -4.989103 -4.8410497 0.20449632 -4.488798 13.965658 5.0297594 -8.600908 -5.538181 -1.2469386 4.1094375 5.1431 -2.85562 0.9197241 -3.95668 4.959306 4.698803 -4.8389096 3.155962 4.0465045 0.6825994 -8.966831 -0.59290093 7.2211986 -1.0630648 -9.98601 3.382616 1.2316812 3.2107146 9.910699 3.6589103 1.5665088 -3.760175 -3.9804976 0.5278477 8.786541 0.58039534 1.6318234 0.98399866 -1.3196615 -7.552121 3.8849237 8.105334 -1.0917555 0.24845782 4.9606047 -2.5573628 5.862962 6.1047826 -0.6416547 7.5036526 -1.5769494 -5.968395 6.7509828 0.03837678 -5.415194 -1.362491 2.4037023 -1.4197843 4.530336 -4.6209087 -7.0491076 1.7946423 -7.411905 -3.967089 1.7049997 0.12061633 0.94610167 -0.057701558 1.8633919 5.8680677 1.980239 -5.91741 -1.3490393 3.6923938 3.9786906 -0.40270233 -1.2637365 -8.807566 -0.9736951 -2.2130072 -6.5580387 1.0821892 -2.3844829 -5.4127574 1.5572095 1.9984931 -4.195649 -1.5613981 5.426017 5.5230193 -1.5847445 1.3620983 -1.7003577 4.2216835 8.125703 -7.0803466 2.2702358 -4.8753543 -5.005713 -5.1409516 -5.9375343 1.962791 -7.265434 -3.0501354 2.6956837 -0.39213693 3.7613184 -0.7898139 1.2967584 0.6603642 -1.0627164 11.409317 9.076925 -2.7603862 0.65796536 6.04685 0.23078662 -3.444592 -12.178061 -5.758247 -2.3592951 3.9362462 4.158839 -7.32739 -5.3821073 0.44167507 9.512118 1.2579119 4.204921 -2.6987092 14.383046 2.4451702 -1.6401148 -12.137135 7.307859 -3.119271 3.061995 9.078979	Platencin A3 is a polycyclic cage that is the 4-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a secondary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin.
70697767	1.7095264 5.1625957 -2.1848783 -0.40466762 -4.9967403 -7.0128465 -4.514396 -0.8042198 7.4527016 5.2859697 3.4028227 -4.9784517 -3.237562 11.87989 2.7946544 -0.70910215 11.260193 -2.142953 -13.818991 5.0749855 -1.6065357 -13.848894 -7.676286 0.4599303 -6.5338826 1.9357369 0.35864395 10.146732 1.1766822 -6.511411 3.3135073 -2.802712 1.1028074 6.9524493 10.872582 -0.6343988 -0.7890301 4.742015 -3.932948 -1.9580123 -6.118845 4.3532352 8.308924 -4.4355755 -1.397396 -5.1950655 0.9087672 0.23605111 -1.7395728 7.351489 8.061975 -5.658845 6.8595157 1.0242859 4.3959575 6.86716 -3.9395306 5.076532 -1.6407241 0.34640062 7.1095257 -6.096138 -4.5215244 10.948407 -4.1615596 -3.3298085 4.846093 8.9526 0.6902846 -4.8311553 -4.486825 0.801079 -7.328167 -0.764048 4.1966643 -3.4220161 -5.7274823 11.921884 4.3407984 7.3063793 -2.0823865 -2.118451 1.2507793 6.204143 0.46875757 -4.3364434 4.768323 -3.9790351 9.388065 -4.5156574 2.5871205 0.09218006 -2.7507818 0.6168471 -4.1258817 2.3228958 3.7767 6.004564 -4.232131 -4.3002205 1.9251915 -8.086488 -9.4354515 1.3417349 10.419786 4.6839166 -0.31962162 -6.316606 -2.4138312 3.910192 -5.798718 3.9205732 2.7440927 -2.9868233 10.967342 -5.640433 -0.52063954 -0.43955415 7.893901 7.5498815 4.0396643 1.0942743 -5.9111004 -3.8335578 8.626002 -13.071752 10.770644 3.3160758 -5.030604 8.443369 1.9070461 3.6288433 -8.177582 5.175911 15.785045 4.828637 4.2779136 1.1403393 8.103926 11.625806 -3.0602548 -0.8401844 -0.68499815 1.5070394 6.657076 -4.169103 -6.057049 5.05457 -6.7626987 -2.8673394 1.2466656 -0.7605321 -10.802101 3.374261 3.0526571 -0.98337513 9.358603 2.5256298 6.9819803 -6.3035107 -7.655944 2.2047865 -4.1825943 -2.5791264 -3.5575502 -0.24696188 15.616849 5.330544 -10.1358795 -5.058774 3.5682986 8.079447 3.564351 0.72437346 -4.5353727 -2.6629906 1.5894828 7.1551857 -1.0387002 4.16935 -5.093418 2.282052 -9.883638 -1.8746512 1.6358188 -2.1408494 -4.285455 2.3804321 3.7161145 0.2806694 5.135042 3.2267258 1.17478 0.41732663 3.5350976 1.2054954 6.153688 -0.98557395 1.9475565 3.860898 1.4185556 -2.1437752 2.7440708 10.381338 3.0207107 2.3852556 5.4282584 -2.5211823 3.759101 4.936305 2.5999727 0.29675156 -3.2556238 -6.571544 -1.1303816 3.6585772 -0.39730638 0.8831322 1.1444541 -1.471038 2.144343 -9.548269 -3.605319 3.5274198 -1.6676943 -9.847107 -2.9435275 0.54132026 3.2776914 1.3724947 3.7063923 3.4298816 4.676873 0.45177618 -0.8502126 0.5711484 3.982231 0.8573978 -5.1299324 -7.101259 -5.020141 -3.2339716 -8.61499 1.9660419 -0.07294227 -2.6158795 0.2793281 1.6180779 -3.9777858 -7.450192 3.4280229 2.8469415 -4.8723717 3.635925 1.7964665 7.3060226 3.782655 -6.1058917 -0.608284 2.415133 -7.1077776 -1.0747156 -2.319835 1.0921022 -3.9920213 -4.2019043 2.7479901 -0.21240076 3.858705 -0.12888414 2.7461662 -3.2258778 -2.2366238 7.4741244 7.432922 1.7763369 0.7867942 3.8287895 -0.70433545 -0.9287885 -9.954762 -3.6702075 -1.0869281 4.3758936 3.7901216 -6.9369535 -9.402079 -0.64248556 9.630178 4.5115266 2.3003163 -4.0579715 16.001425 2.596081 -3.2731678 -13.430372 4.257753 -5.329862 2.8727589 7.572176	Samaderine C is a quassinoid isolated from Quassia indica and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a lactone, a triol, a secondary alcohol, an organic heteropentacyclic compound, a quassinoid and a cyclic ketone.
11332792	-1.1311536 3.488309 -1.7567072 -1.06132 1.771372 -2.8662395 -5.1089454 2.1449566 -1.8407875 1.3992075 2.7380826 -3.8142931 0.117129005 6.070892 1.5512677 -1.354473 2.7010825 0.7354206 -6.7930055 3.226279 -2.095972 -0.52429557 -0.92324233 -3.1725075 0.111609116 -0.77076524 -1.250308 4.3948174 -1.3223468 -2.8551552 -0.28577113 -0.44843253 2.3031187 1.5984479 -0.06199854 1.4263853 1.029528 2.4758523 -0.98406035 -0.62039274 -0.67737937 1.900052 1.160953 -2.1329632 -2.3701177 -1.3530236 3.6120546 -1.5686082 0.36883092 1.1120921 2.1569517 -0.8774611 1.9388828 1.9329535 -2.0721784 -1.4209154 -1.4099429 -4.2015805 -3.7637444 -1.9224379 -0.9345252 0.050722487 1.1804097 1.6654792 -1.3602729 0.5355483 -1.5196619 0.088474415 -0.8648221 2.343568 -0.7625948 1.3494204 -1.6536348 0.575978 -0.8389684 -0.18558705 -2.0538094 3.9259815 3.8346183 5.010125 0.41193962 -2.0150788 0.63940156 0.89885 -1.8702949 -0.7298998 1.916745 -0.7722846 5.213771 -1.5682474 -1.4950093 -1.9659464 0.23614608 0.6437791 0.15273044 1.3501564 -0.6683695 0.070923194 -2.7327762 0.3941672 -1.7359271 -1.2101246 -3.0780141 -1.2031945 2.0969625 0.44398287 2.5972357 -3.5600193 1.0325338 1.6424384 -0.7561445 -2.4181123 -3.2360077 -0.91108394 4.1077523 -2.8504739 3.367951 0.784324 0.6521463 3.100181 1.3946346 -0.39323896 -3.8421798 0.2710209 3.7694526 -4.0386305 2.705092 2.5314178 0.8082253 2.0160282 4.325479 -0.089742266 -4.249192 2.6815624 4.2756233 1.7792886 -1.4490597 -2.5808246 1.3858141 4.202606 -1.6678412 0.37036246 -0.37006932 1.9225829 6.493692 -4.028973 -1.5232127 2.7239401 -4.847092 1.543999 6.254633 -1.8749568 -6.6382627 1.4170773 -2.1601498 1.257079 2.921207 0.8934094 2.0520985 -4.290287 -2.1915734 -1.4560639 -4.1010184 -2.3968625 3.3220596 -2.6513515 6.6785583 2.903279 -1.8389276 -1.191472 0.3969081 -0.7336112 4.8551397 -1.0443307 2.906659 -2.5409296 2.9257114 0.50329244 -3.5196419 -1.0942724 5.16107 -0.5879752 -1.4321741 -1.7937316 3.9006808 0.093537 -3.4042346 1.8013281 -1.002169 0.21580876 4.3646727 -1.6878741 -0.90235037 -1.7745777 -3.2760973 -0.20195127 -0.17716426 -0.6068429 -0.4798727 -0.47359878 0.7985174 -5.5366316 1.0829256 0.74628454 0.79317504 1.040076 0.39221668 -1.1178868 3.9247892 1.6675713 -0.6986472 4.0167923 0.46620888 1.0946814 1.6184044 1.0140885 -1.931889 2.4652824 -0.43516552 -2.487264 1.5226438 -4.8210716 -2.9711287 -1.2331617 -5.156497 -0.19281223 2.8101945 -2.1410859 1.0064157 -2.051156 1.3389487 4.6392446 0.30822614 -0.6187367 -1.8061666 0.4793584 -0.5342551 0.7066114 0.6735714 -0.1094161 1.0016035 -3.3112502 -2.3009794 -0.19054894 0.33274695 -1.2415322 1.9992232 0.27088934 -2.165915 1.974513 0.926441 3.388306 3.0421686 -1.1260228 -2.7872448 -0.10492882 1.3912861 -4.3702645 0.546118 -4.0528684 -0.40650296 -1.9523394 -3.75907 2.1742926 -2.3585289 -1.2885865 -1.3308527 0.80915976 -0.28982753 2.5357358 1.5850648 -0.88738346 1.2530141 4.499838 6.6880198 -2.286245 1.8972484 1.6110733 -0.545307 -0.3077239 -3.7658386 -5.189718 -4.407437 3.5107663 2.4775503 -2.683149 3.4903095 0.11557473 2.2277107 -0.8312947 1.846616 0.1678093 5.12965 -2.671537 1.3958884 -2.491257 0.28996915 1.4699596 0.4761721 2.9115334	1-methoxy-3-(aminomethyl)indole is an aminoalkylindole that is 3-(aminomethyl)indole in which the hydrogen at position 1 has been replaced by a methoxy group. It has a role as a plant metabolite.
40490611	3.7213082 10.131969 -0.11573649 -4.0797186 -3.492151 -7.4754086 -6.074248 1.1524832 -6.0298605 7.446253 8.337425 -4.332945 0.88013387 5.8972588 1.5606278 -1.5900532 6.362217 3.37217 -13.071312 5.34402 -4.578127 -6.9033237 -2.632729 -7.3985963 -6.470663 6.4706435 4.082427 12.649649 -1.929415 -5.658451 -0.8216624 -6.4048915 -2.0435464 6.5381513 13.846433 5.292553 -0.20386973 6.854462 -3.3740435 3.6845124 -1.0556146 -5.007652 1.9958067 0.11181724 -7.532954 1.0276622 0.6603162 1.3794162 -2.346329 5.134843 8.398717 2.375325 7.5621634 4.1928196 2.9148812 -2.191306 -0.5485084 1.2073809 -0.8209047 -3.9851313 1.5940818 -7.219927 -1.2959679 9.008491 1.1537151 -2.2450242 3.204286 2.1108336 3.6091435 -9.495368 3.441236 2.5211437 -5.07387 -0.46934584 0.47275963 0.88252527 -5.773802 8.430374 3.2896023 1.8142697 -3.9983735 -2.2699077 2.701855 7.229356 2.3488736 -2.4764144 -0.97580993 -1.3256795 8.588184 -7.6023283 2.372482 2.3089912 5.7410884 -1.8496422 -3.650749 2.2434103 -1.4205259 1.2312374 -0.5693544 -0.6016298 4.2016025 -2.2523212 -6.789637 -2.8647776 -0.9401219 4.3138785 -3.1692498 0.34464473 2.1674125 6.5509624 -6.652374 -2.0700452 -8.034165 -3.939179 2.4915662 -0.72859085 -5.1274953 5.620148 6.0482836 7.1480684 10.520663 0.16756546 -0.0075338483 -0.017249685 8.460033 -15.810094 9.587571 11.10585 -6.9354467 8.173329 8.600639 -3.4838736 -6.0962906 1.9424152 9.757757 -2.2508428 4.577198 0.90846425 10.599145 5.6562324 -0.8388597 -0.29567114 1.6558698 7.134835 8.14429 -10.158765 -2.959054 8.059816 -6.867461 -0.5883547 0.15237007 -1.5811926 -11.681478 1.5175115 -1.6701783 -0.041535236 3.6977022 7.1354337 11.383001 -5.209916 -12.053104 5.911787 -1.5886426 -5.5230303 4.833938 -1.7390121 5.76169 7.7215376 -4.90543 3.4650548 -1.2246583 8.273324 0.6703477 1.6397493 -1.0484478 0.98641515 9.272789 5.1271844 -3.2139647 -2.5288658 1.4428074 2.4179797 -8.442095 0.49531972 5.938885 0.34237915 -3.6140287 -2.3077505 4.22578 6.2336984 3.736547 10.237064 1.9598446 -2.0302458 0.8458291 6.709861 6.7297344 3.372596 4.0227427 2.150963 1.4414991 -0.24327414 3.1902416 2.067144 4.6336994 -1.9934993 0.83768237 -5.4670477 3.2330427 -1.467624 0.37787572 2.251635 4.9903073 -7.5953503 3.4078424 -1.1025975 -0.037500173 -6.6529846 2.4080184 -4.1096206 -0.7646597 4.1553626 -3.6701634 5.173108 -11.693021 0.48545158 -6.981556 0.2350738 -4.7166953 2.8111796 4.574174 0.45865697 1.0276799 -3.244668 2.565069 -1.5675939 8.484308 -3.2853618 -6.3826747 -7.2585173 -2.6425729 -2.87141 -0.5215469 -3.4727197 3.03089 2.7969308 -2.944078 0.55979306 -3.6199193 5.5452604 8.927245 2.679056 -2.708998 4.0215673 3.8622828 -3.5644455 10.558833 -3.2393682 -7.884332 -3.4395673 2.9661114 -4.8118544 -4.0367274 -3.2634878 0.07992621 2.1022398 7.27997 -3.4007442 7.691993 -2.359475 -3.9346888 -0.4761092 0.05663251 2.43896 2.0510473 9.574359 0.84134233 -0.58208406 4.185116 -5.200347 -7.574047 4.0696235 -2.2747452 2.3195105 6.7444224 2.288242 -2.2624798 -2.940404 8.294925 5.9618435 3.498361 -0.15187773 8.066667 -2.3846138 1.1301161 -4.4548435 2.5813093 0.015138835 2.9403956 2.7776191	Prostaglandin D3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin D3.
122198216	3.8628092 6.362022 1.6595393 -6.073184 1.819046 -4.69093 -6.123922 1.6027 -10.276462 7.5457115 13.351961 -7.273745 5.393971 4.1727457 1.6531122 -4.8401194 3.3303425 6.5102425 -14.65511 1.6032724 -0.005924873 -3.2749302 0.9242917 -9.119312 -6.475497 6.7514734 0.63415694 13.792537 -5.5548368 -8.155363 -0.041145835 -7.11358 -4.182012 4.026521 13.636897 8.753419 -1.4449273 14.01779 0.14835852 6.7922225 1.2455442 -10.055155 -3.5431485 -2.179276 -11.016471 3.7816947 1.4112475 1.00594 -1.8570316 3.5533476 9.416937 3.861437 9.416624 3.9523094 4.525943 -7.5567927 -0.81234103 0.3085326 0.06466853 -5.6153393 0.25627524 -11.123249 0.19653855 13.409038 3.596568 2.9723768 1.4354664 -1.5827343 5.8329506 -10.765856 3.0454757 -1.8524263 -5.3581986 3.8328023 -0.113895476 4.771172 -5.9061694 9.106985 4.634197 4.4148936 -4.8638606 1.7112905 2.1316476 11.440186 1.9103321 -0.7871033 0.50338495 0.7692833 13.415042 -8.21621 0.55056155 4.141778 10.22108 -3.4641333 -3.008324 -0.20162793 1.6558695 1.2541981 4.0028386 5.8121037 4.4681625 1.8638421 -3.992654 -0.7104667 -11.812276 6.5967674 -0.09678622 -2.2027142 6.5939813 10.741806 -7.155822 1.8698436 -14.079094 -5.1281085 1.0330416 6.1922855 -6.781486 8.728385 6.4931827 10.007666 16.086771 -0.044539608 2.240039 1.2946149 8.368223 -25.684244 11.932402 16.422935 -3.9415774 13.05551 11.659346 -10.198629 -5.067097 3.0959144 8.469622 -1.6074935 4.356962 0.6976589 14.287038 4.7946396 -5.563296 2.3978186 3.1172452 4.1801267 11.623084 -17.262354 -3.3033547 11.706952 -9.907609 -0.8004075 0.5597321 -2.0026805 -13.320505 2.9314303 -4.647088 4.06951 0.056227915 10.195319 18.144613 -3.4729352 -11.577218 8.630352 -3.3526783 -7.103236 11.949523 0.6872651 2.023802 13.808663 -3.3940387 8.3374 4.764208 11.101026 -0.4375365 5.8306246 0.14126694 2.6344533 16.844324 3.4315588 -10.43518 -8.171831 1.321446 3.5891244 -5.7907953 -4.164151 9.279186 3.1669269 -7.1846447 0.49866998 3.2550259 7.8555484 4.8829136 14.387378 0.38885656 -2.6749284 3.5019565 4.0016184 5.0098143 6.8357143 6.8450704 3.9206133 -2.0742965 1.0209575 1.9762989 -1.1954195 5.2265067 -4.94622 0.7819874 -4.6114435 3.3814065 -1.2595329 -6.125695 2.199825 6.9548054 -10.804329 2.2618003 -2.2922308 0.46448696 -4.774343 8.32869 -4.5688753 -3.9334724 11.531649 -7.4953885 3.006786 -18.450483 3.5852284 -9.079716 -2.0669985 -3.3083706 5.4377837 7.701531 3.0399528 -1.8889343 -7.681997 4.2866573 1.42557 12.092359 -3.1316986 -9.861958 -5.578111 -3.273784 -0.5233923 3.447903 -2.9070513 0.24582666 4.8400674 -1.5859761 1.1508889 -3.9629643 12.78091 7.2997622 3.9537992 0.11574398 1.7215726 4.1798344 -5.646687 9.882505 -3.5468402 -9.143867 -7.517441 6.14997 -6.062952 -4.7394543 -6.545323 6.610288 2.5917053 6.1454573 -5.9969745 9.068069 -2.3199317 -6.821466 -2.6563323 2.1573775 4.1969385 -0.5247686 13.783375 -1.595574 0.8052249 8.629769 -6.8612022 -7.0752764 4.6935105 -4.97434 2.0430942 7.9255066 8.922236 4.0099607 -5.6050377 6.765969 7.7717385 7.187578 4.212935 6.552338 -1.9156644 7.184937 -3.9623334 1.5278395 3.978559 1.9170346 3.1203783	Arachidonoylcholine is an acylcholine obtained by formal condensation of the carboxy group of arachidonic acid with the hydroxy group of choline. It has a role as a cholinergic agonist. It derives from an arachidonic acid.
72724	2.7691815 5.2511067 -2.9559467 -0.24464715 -3.4509695 -2.2902417 -4.9102616 0.27900666 1.2400796 5.606551 3.16771 -2.7964811 -1.6193846 10.19938 0.9575924 0.6766955 8.361616 -0.6407477 -6.794283 4.0870805 -2.9789417 -6.6689925 -6.763811 0.68022406 -4.698046 0.9279015 0.18736255 7.9476366 1.5557866 -2.6945271 2.4923825 -1.4842257 -1.601748 3.630352 7.507897 -1.0012763 0.40152964 2.7597744 -2.9756758 -1.4452306 -3.3121595 2.4543867 8.207035 -1.7849244 -0.2644788 -4.7853513 0.6771455 -2.191512 -0.9831543 3.1065726 6.043584 -2.779808 3.6696157 0.38297683 1.2368424 4.31325 -0.6278846 3.2007294 -1.6644 0.9721243 4.088758 -2.9200273 -3.7241337 7.7324047 -1.0160177 -0.42585188 2.4720263 4.4669323 1.6134855 -2.2284014 -1.3839118 -0.17729908 -2.2992594 -1.0204592 3.6078968 -2.6950316 -1.7657146 8.190454 4.4063087 4.782723 -3.9227676 -0.9180826 2.5697982 5.516084 2.147085 -3.7698483 2.9637756 -4.8958087 8.365812 -3.640297 1.0485709 0.56276345 -2.0948982 1.4204047 -3.27419 2.9973378 0.1162162 0.76945156 -2.4286587 -1.9165856 1.9706709 -6.6567426 -5.8748856 0.6483662 3.8109016 3.4122443 -2.8019168 -4.2000046 -2.4487615 2.610818 -3.8469915 1.4049901 1.987417 -0.9088153 5.2422466 -3.9593105 -0.6877292 -1.8579096 5.5483627 4.4699135 1.0575984 1.8086005 -2.92776 -2.6549125 5.508717 -6.612715 5.822369 0.74787295 -2.265346 4.7400284 2.339415 1.493495 -8.265047 2.3021178 8.940545 2.4655805 3.2384746 1.8356518 4.3591466 6.051873 -1.1420333 -1.9554431 0.10330151 3.8334548 2.1697493 -1.972831 -3.2836998 4.4424567 -4.5014668 -0.48727292 -1.2215436 -1.1421556 -7.1270604 2.9816372 2.8694808 -2.7695365 4.3946643 2.8793147 1.7963272 -3.827329 -2.9509182 1.9836195 -3.8708692 -1.9581604 -3.9793684 -0.5637975 6.6565313 2.3026857 -4.3599663 -3.6166408 -1.0512352 2.619903 2.0199788 -0.70829993 -1.2663342 -1.9961289 -0.44869798 3.5293162 0.41528565 3.924442 -1.1691773 2.913826 -4.203861 -1.0174657 2.8256512 -2.7711444 -4.303574 1.3466568 2.8657398 0.5323026 4.448331 2.8273225 1.5773797 -1.8186982 -0.099906266 0.15848333 3.7182653 -1.4633424 1.7979683 3.268995 2.3697894 -2.4263802 1.9936053 5.4776363 2.1163352 2.2095692 2.1009166 -2.9922874 2.5913146 3.1084561 2.0071335 0.6404538 -1.6648891 -4.020296 0.8498363 1.3951797 0.8405189 -2.863642 -0.47468457 -0.2458174 2.3463657 -3.9209347 -2.0599542 0.7210196 -2.1939063 -4.508493 -1.9854393 -1.0052409 0.091409355 2.4432275 -0.58436316 0.27933377 5.853857 -2.2253642 1.193975 1.5593108 2.1540976 -0.3300021 -1.0883598 -6.4933567 -3.6666486 -3.2500925 -4.8197074 0.5404371 -2.198694 -1.8930407 1.8494184 1.7670573 -2.7818584 -4.7864122 3.3787642 3.4524515 -1.1052315 2.7546692 1.4807057 3.732238 4.882361 -3.986495 0.023728967 -0.7064482 -5.9071903 1.165169 -3.7982616 -2.132761 -6.2363577 -2.546063 1.7716075 -1.7721274 3.07834 1.290904 -0.5556294 -0.6393887 -2.4994965 4.612557 3.446521 -2.6009624 -0.019398913 1.8856254 -0.3202352 -3.7935088 -9.417097 -2.9898973 -1.7703924 3.4346025 0.29269677 -4.8106256 -7.818476 -1.4035566 5.490682 2.3753278 -0.21202558 -1.4266614 8.640143 2.1913786 -1.1662511 -7.5393066 3.4331992 -4.0492544 -1.6927158 5.7551513	Alantolactone is a sesquiterpene lactone that is 3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2-one bearing two methyl substituents at positions 5 and 8a as well as a methylidene substituent at position 3. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a sesquiterpene lactone, a naphthofuran and an olefinic compound.
165196	-1.0060741 2.2749324 -1.6142758 -0.28299862 0.6127441 -2.680556 -2.0724287 -0.11350444 -2.7266285 2.9424105 3.0963447 -3.3884716 -0.80983305 1.7157507 -2.6505575 -0.09184221 2.1368873 -2.7747955 -5.777285 4.1579976 -6.908165 -1.7404146 -0.037882432 -4.2790885 -3.218272 2.1064353 1.4413877 2.3164754 0.78393483 -2.2461445 -2.9954693 1.114463 2.2625637 5.500051 0.931552 1.891863 2.6423678 1.9835885 -0.32111588 2.5441923 -2.211082 -1.632638 -0.15104981 -0.19925173 -5.8344746 -0.78949696 1.1900926 -0.9556452 -1.1026642 0.7689244 2.704616 3.3688588 1.8997128 0.32589763 1.7085586 2.0085788 1.8020452 -2.2450852 -0.8395626 -2.5592024 1.2222415 -2.5469093 2.9924848 3.6822722 -1.9316956 2.2571507 2.5017056 1.4658803 0.67471075 1.4212477 -0.82603395 3.6597805 -1.477462 0.19054501 -2.5044672 -1.7536452 0.059551224 0.76928484 2.1854725 -0.09342742 0.40132302 -0.98796177 -0.65848374 1.5823702 3.3095932 -3.7169607 -0.032953423 2.0240228 4.2637877 0.8173007 -3.8796258 -3.2601464 1.5817015 1.6782862 -0.8169072 1.0894111 2.1450279 -1.7110457 -1.6801008 2.5450943 2.967406 1.6503773 1.5473001 -1.244747 -2.982736 1.1985469 -0.4289556 3.7503161 -0.28787458 2.8475347 -2.6693203 -0.99880385 -1.7788156 -0.723071 -3.6028395 -2.210313 -2.1976533 1.2534071 1.5249634 2.0428503 1.9999552 -1.4311532 -3.893872 -1.3069842 -1.2683659 -2.5166247 5.603625 4.700845 -0.71194434 1.6331531 4.7959914 -1.8253205 -4.6477427 4.116804 3.4645815 1.6989379 -0.6925864 -0.6579813 4.149442 -0.36001655 -0.18947823 2.4276233 2.804522 5.7554536 6.4952183 -7.1062045 -3.8034027 4.8212953 -2.749144 2.217083 -0.01529552 -3.0758164 -1.5937164 3.5912557 -1.334034 -0.33399355 3.407334 4.396767 1.5747056 -1.293697 -1.8472725 0.14129443 -0.836778 -1.5606377 -2.4781106 -3.0646431 6.5558314 0.8778441 -2.1325955 -0.49256432 -2.2661116 0.94057417 3.7665532 0.37547785 3.6321354 -3.922717 8.217495 1.9283264 -3.1534977 -2.1493547 5.48403 -0.1938909 -2.36176 -1.2833792 5.332193 2.8996243 -4.328622 -0.90321213 4.126324 2.9466631 6.731228 4.302712 1.1588824 -6.0620146 -0.7530185 0.8076394 1.1974574 0.2532783 -0.15540533 1.3297224 -1.5230136 0.26051334 0.88806957 1.4480726 -0.71100575 0.3542012 -0.90805745 -1.7181575 2.953616 1.3085442 -1.0272537 1.8711307 0.578969 1.2732564 4.8178573 2.182044 -4.172529 1.5499849 -0.87359464 -0.0092534125 1.3711913 0.1479705 -2.6624498 -0.8966041 -6.406019 -0.5341705 -2.739171 1.0604228 -1.0633328 2.0507574 2.9241097 6.7694545 -1.1358843 -2.2510903 0.73807293 2.2746305 0.6253338 1.9388113 0.8274482 -1.5602045 1.0928148 0.8798642 0.051559657 3.7061038 -0.100909635 -1.5734483 2.205783 -0.05445865 -4.7747483 -0.16730021 3.2846494 3.6412957 2.8514483 1.0897005 -3.8500009 1.0961771 3.042218 -5.108766 0.61558765 -0.24884635 -0.83256346 -0.74307305 -1.9619435 -1.0874325 0.18991497 -1.4396673 4.488016 -0.30537778 3.5855718 -1.1731864 -0.6258569 -0.02484703 4.351706 2.5049136 7.279334 -1.302956 -0.3365476 -0.7086507 -0.9945209 -3.4507709 -4.7741504 -0.06413027 -3.431925 1.8595142 3.920836 -0.6005566 -1.6493498 -2.4456985 0.7138498 2.0947714 5.908367 0.88613015 3.475334 -2.1299903 1.2686294 -5.6659527 0.66131246 4.476401 2.950783 2.0360796	Trifluoro-L-methionine is an L-alpha-amino acid, methionine, with the S-methyl group trifluoro-substituted. It is an organofluorine compound, a non-proteinogenic L-alpha-amino acid and a L-methionine derivative.
122164817	-0.69346476 6.2160516 -2.2452505 -2.9576983 1.0809001 -6.50832 -7.9122686 2.64985 -6.3203983 3.8035307 7.676066 -5.5330186 3.3199334 7.070523 5.7738733 -2.6087492 2.2076187 1.7391657 -8.76827 4.419832 -4.599266 -0.82273895 0.40233454 -6.0484815 0.5073541 -1.2736007 -0.7053265 7.032357 -2.0884247 -4.419518 -2.0835068 -1.6333423 2.9931407 1.8727567 1.207363 3.4005382 4.495146 1.1459132 1.2803459 -0.16134667 -2.8002114 1.2381495 2.2225828 -3.9618928 -1.2782551 -1.348213 8.26236 -4.450939 -2.016973 1.2818141 6.684413 0.50636894 1.9047455 1.7785825 -3.447814 -0.96252036 -5.2437196 -4.384187 -4.0823793 0.27971548 -1.3979157 1.213187 -1.0218058 1.189563 -0.91518104 3.278431 -2.425693 -0.37051216 -1.807878 1.116614 1.054913 2.4180224 -2.2913463 0.50251836 -2.0220912 -1.8103008 -4.550594 6.7523637 5.7847934 7.4480844 3.379993 -2.4241261 1.6407111 -0.20506757 -3.3734686 -1.5777092 -0.18101424 -3.7788239 6.1631346 -1.9044702 -0.6016956 -7.734323 0.65708107 0.17098571 1.0016701 0.92773044 -0.44081876 -0.69307566 -7.845558 -0.02831611 -1.4838383 -4.2781787 -4.3153243 -1.7391567 2.8963366 1.482416 1.2603769 -4.375235 2.7223759 -0.7933573 -1.7003841 -3.8573878 -4.54598 -3.8365738 5.5718136 -2.92243 3.8660455 1.285451 0.3858441 5.910523 1.5105177 -2.0334847 -3.748127 -1.3125458 7.956702 -6.4460325 2.9949841 5.0000973 -0.09872164 0.23264027 4.2875624 -0.28111532 -6.6930203 -0.7644059 5.128528 3.5395916 -2.763276 -7.3609056 -0.5521058 4.4888325 -1.8953979 1.488895 0.9783522 3.615597 8.907113 -5.3506927 -1.9464092 1.0503225 -5.804802 1.2485768 8.917812 -6.2364507 -11.899407 2.4007761 -2.5961704 -0.32177612 1.2280139 -0.8379594 -0.045619678 -7.225337 0.67363334 0.07330592 -2.1371086 -2.1129065 6.9083614 -1.72003 8.722934 4.3933043 -1.6392415 -3.5478582 -1.178409 -0.92928034 4.972337 -0.4773078 3.6986213 -2.3106852 4.034412 -2.91652 -5.873529 0.5892744 8.375867 -1.4673721 -5.9897594 -3.2395082 3.200004 -0.15461047 -8.512135 1.8494264 -3.219966 -0.5782304 7.5898194 -1.0503272 -0.43074188 -2.0905106 -4.64879 -1.0332626 4.865103 -1.1073672 -0.07404625 -1.039336 2.7909129 -9.576113 2.097477 1.9716868 0.3637458 0.7138662 0.95152134 -4.2119584 7.2704153 2.403648 -1.4638405 9.162946 3.2458959 1.5312897 5.849046 0.60088444 -1.7733141 2.5861657 -0.8662592 -3.2017074 3.2610128 -8.196911 -6.308231 -3.409491 -6.7521806 1.4881308 6.2855597 -2.9855664 2.4344454 -3.036815 2.919959 9.925052 3.6384563 -2.382985 -2.7521584 -1.5384734 -4.2654324 0.52349234 1.2465085 -1.7574468 -0.44387245 -5.7137575 -2.6123598 -0.048147455 -1.4405013 -1.2656976 1.8866946 0.028586233 -4.7033854 3.9283857 0.86438507 7.2160444 4.3331046 -0.727634 -3.744169 -0.84121937 3.9041502 -3.667402 -0.056238294 -6.687705 -0.93301284 -3.214381 -6.9753237 2.5174248 -6.8382664 -0.40504986 -0.9910955 1.0329183 1.5138773 5.6272507 1.9604032 -2.1966224 1.2320708 8.190418 7.271142 -4.406827 4.471758 7.6646295 0.8361475 -1.7547536 -7.3066025 -6.891623 -5.1657577 7.5439153 3.684458 -2.5255904 5.118831 -0.68086654 4.2192664 0.8983971 0.96154326 1.8391914 4.154163 -1.9521235 2.400621 -1.9429612 2.0655308 1.1526127 1.660929 2.6917503	Quininib(1+) is an organic cation resulting from the protonation of the nitrogen of quininib. The major species below pH 4. It is a conjugate acid of a quininib.
13939876	5.4920297 5.835348 -1.1757364 -2.5738575 -7.8789062 -6.73442 -5.668893 0.89078987 0.9250097 12.295993 8.706984 -9.497526 -1.7582173 14.227089 3.7884314 1.0010755 14.010957 -2.7806602 -13.245101 5.2917366 -8.91319 -12.67817 -8.025788 -4.0618377 -11.507771 2.8279116 2.0411348 19.69278 -2.5082088 -8.620679 1.0775343 1.0698423 -1.641784 9.677749 13.0978985 2.527221 -0.45861962 5.190418 -8.2749405 2.9035633 -6.0004964 0.994318 13.072632 -3.2590637 -4.263588 -1.9590112 4.116566 -0.7046343 -2.6697137 6.66821 7.564872 -4.782065 6.9501505 -0.09431699 3.02136 9.380646 1.7603778 6.3323956 -1.0956637 -3.2860644 8.167867 -11.343428 -1.4052839 15.236986 -3.168765 -4.671045 5.149899 5.0388126 2.3959005 -3.7909236 -5.571051 3.7323976 -9.675216 1.9478679 4.6985445 -3.608797 -2.9111266 12.929314 5.181087 4.104983 -3.9469862 -0.8980332 1.2651254 9.241053 3.5292234 -8.330423 7.0386605 -4.028469 15.89371 -5.0504847 3.8133397 -3.218084 -1.8555576 1.942989 -1.932226 8.665056 -0.03893681 4.8129845 -4.6986117 -1.3809335 1.0117614 -7.226283 -7.4373317 0.07095712 7.1339073 3.8855827 -9.434956 -3.2906978 -3.5460954 10.465792 -11.10944 0.65013576 -0.21670383 -3.6548903 6.392288 -4.8933535 -2.570512 -0.76888347 6.65126 9.826012 3.6406326 4.1681485 -5.7534137 -1.4993067 5.9379516 -11.459044 10.729139 7.098454 -5.7597265 9.057877 4.7790966 1.5456986 -11.2003355 1.1805288 9.72017 2.8014402 4.0398397 4.7274666 11.079588 6.7335916 -9.180443 -0.35717958 1.1195817 6.4134307 4.3805246 -9.534824 -7.5399957 5.4317136 -5.8162737 0.4844271 -3.270219 -4.5994916 -12.233559 6.61481 4.3103585 -1.8805473 5.3597198 6.28051 9.175766 -4.2224646 -4.689381 4.0927334 -7.375325 -6.1985173 -11.732233 -0.1890794 12.070577 3.8154898 -6.114371 -3.7434657 1.080812 8.78148 0.41790634 0.3803017 -2.4885654 -4.932589 3.4526758 11.251757 -4.716003 1.4508607 -2.0476294 2.3966625 -9.963214 0.22789322 6.5089874 -0.41025576 -4.0028167 2.4322875 3.0773935 3.5467503 7.4363585 7.3846016 5.380676 -7.583638 5.909127 5.0580835 7.8689246 -1.8432298 1.7661133 4.638719 2.7903123 0.9591631 6.132106 7.315111 3.706644 5.699751 3.7090387 -3.606166 3.8911674 4.3925133 5.0061126 -0.17111218 -5.932079 -5.2829523 2.1675582 3.5416327 -0.69315857 -1.4083076 1.541621 1.7747127 5.36335 -7.086697 -3.494274 0.5554372 -3.300026 -10.21047 -4.535565 2.9588876 0.5443811 5.7702384 0.37778717 0.9419809 5.152248 -1.66686 3.422576 2.076426 4.638335 -0.16191193 -2.2076838 -11.954971 -7.2113204 0.17648362 -3.9938924 0.72871184 -2.9585252 0.7304437 -1.9393852 3.6591096 -5.1409883 -5.533639 5.3198256 4.0616603 -1.0745223 5.5340314 -1.6265261 6.448511 4.2635493 -4.411039 0.54666525 3.2843351 -5.9098973 2.3015862 -6.1654243 -0.08858384 -3.7345455 -3.3208256 5.441809 -2.590151 6.4736814 -1.6228776 0.83851147 -3.0544195 -5.68014 8.47709 10.560521 -0.09258044 -4.2730207 1.0925274 -1.0836391 -6.9868946 -13.142401 -2.2827287 -2.3754928 1.273115 3.2250376 -7.5942426 -13.491483 -0.9584657 12.259908 6.7559643 4.938186 -0.4591916 17.094997 -0.65541583 -5.624743 -15.551258 1.4859992 0.103600174 3.417271 6.9199543	2-deoxyecdysone is a 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta, 14alpha, 22 pro-R and 25 positions. It is a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 25-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It is a conjugate acid of a 2-deoxyecdysone 22-phosphate(2-). It derives from a hydride of a 5beta-cholestane.
3587888	-0.8921839 2.638038 -2.3246017 -2.627303 -1.4908463 -2.8400986 -2.0284379 1.9262092 -1.0247054 -0.042056605 4.030726 -6.4747753 1.7243314 8.002375 1.4638128 -2.0712202 2.45077 -0.63970006 -8.722365 4.1331143 -2.5601134 -3.2747738 0.14722134 -4.6124268 -0.87008876 0.3381402 -0.57460666 5.3685756 -2.561603 -3.1117823 1.2270079 -1.0199502 3.6714435 4.1133046 1.3758395 4.6341896 -0.5920123 2.798757 0.39490262 1.4628543 -0.72820055 1.4094542 0.0061641037 -5.2157307 -1.9617954 -1.9370015 3.4245675 -1.2740681 0.33431506 3.5660765 3.656213 -0.9900617 1.0124403 3.9079418 1.2635157 0.15895689 -0.14817654 -2.9164484 -1.8400117 -1.3235443 -1.6929348 -2.3040638 0.42081472 3.9452813 -2.7332182 0.8969743 0.52459097 2.769989 -0.6948984 1.5001953 1.3944314 1.9291588 -2.7922723 -1.0877512 -1.6062473 -1.0038117 -3.1011677 4.1907415 4.1757455 5.7917333 -1.7908581 -2.7681837 0.6779454 1.7303654 1.2339982 -1.8890536 -0.6079233 -0.7498126 4.7383566 -1.5863731 -2.630959 -1.2581723 0.9534925 0.80701166 0.28625396 2.5294394 1.4660475 1.311532 -3.0604162 0.29808977 0.60346884 -3.884315 -3.9064875 -2.7400897 0.6197961 0.2478891 0.8353067 -3.2355018 1.3340434 -0.41698742 -1.4025844 -1.6444094 -4.1414156 -1.9998391 2.029158 -1.9513237 3.9042184 1.4478717 1.1925178 3.3848615 1.3312737 0.6096812 -3.0578656 -0.8880997 3.351739 -5.172757 4.8215656 2.250193 -1.4883024 1.0612574 5.1492805 1.3145025 -5.571621 1.43882 5.68067 1.4510019 -1.597663 0.16383928 5.639016 3.9039462 -2.3034534 -0.55134594 -2.712772 2.7618504 6.6750712 -6.674569 -2.0658054 2.2973256 -3.8303645 1.7292916 3.5551097 -2.3861413 -9.076451 2.1636465 -1.0505577 1.5489479 4.4854074 2.1719031 2.0578978 -4.432454 -4.0996947 0.08330678 -1.7307236 -3.6720045 3.7266788 -3.044488 6.0532928 5.3930945 -1.5239267 -0.68296254 -0.30961 2.2174428 3.326161 -0.32926562 0.34593496 -2.1971834 6.3830705 3.2141502 -4.0352926 -3.3468559 4.719542 -1.1505547 -4.351446 -1.4117332 3.4236183 0.5748464 -4.8639264 1.3187517 2.0668743 1.7019144 4.205463 1.8196421 1.1496062 -3.0508912 -2.3743818 -0.34141082 -0.60379833 -1.8552834 0.8665649 -1.8152987 -1.8187708 -3.1926033 1.3803445 1.5920564 -0.4152076 0.44242147 0.49572942 -1.052427 4.967176 2.4438758 -0.52778757 3.931548 0.86172706 0.5961979 2.2324007 0.32773533 -1.7406666 3.1099217 3.0056036 -1.5925888 -0.060059577 -2.4426804 -4.906975 1.6966605 -6.536999 -0.6073529 2.6262343 -1.3567845 -0.85307544 -1.1156996 1.9884548 7.356579 -1.3141514 -3.7246845 0.40199307 0.7493151 0.03232222 -0.12810656 0.49308905 -0.24248357 0.7272686 -1.5170513 -0.863866 -0.5609376 -0.479619 -2.082077 1.6658039 -0.38079453 -2.8461661 0.87366164 0.58486956 2.7765064 1.7503476 -0.12405988 -2.853084 -0.08026703 3.3640053 -3.4194224 0.78295624 -3.0633912 -1.0031686 -3.8940701 -2.117977 2.2417793 -2.3534443 0.8916521 1.2137241 0.4568188 0.19782606 1.1304642 -0.055736527 -0.7710378 2.7532692 4.3101587 5.250082 -3.6873605 1.591263 3.1281006 0.24723107 -1.5599976 -6.2645984 -3.7742512 -4.0485716 4.198547 4.190209 -2.7454665 2.8047907 1.2865069 3.9053094 -1.4383976 3.7453258 0.3325785 4.7563787 -3.8733847 -0.13065943 -3.7222915 0.40387177 1.1779113 0.5799273 3.4451058	O,2,3-trimethyltyrosine is a non-proteinogenic alpha-amino acid that is tyrosine in which the hydrogens at positions 2 and 3 as well as the phenolic hydrogen are replaced by methyl groups. It is a non-proteinogenic alpha-amino acid, a tyrosine derivative and a monomethoxybenzene.
22235201	-0.78474236 7.044808 -5.183908 -4.042702 1.6906483 -4.886457 -9.183855 4.582874 -1.707319 2.0034971 8.710636 -7.968059 -0.11532122 7.678501 3.1662445 -4.4318314 2.672598 -0.058155786 -13.685051 7.0371647 -7.716704 -3.381726 -0.9757392 -7.4609966 -2.8115585 -1.5670174 -0.35379574 5.6351295 -3.1074002 -5.7600603 -1.4013302 -0.25416586 3.4701307 9.58789 1.2516413 6.936585 4.925827 3.7679532 2.7329557 -2.7210047 -3.1522105 2.4270897 0.5116668 -4.95673 -5.0312905 -1.903233 8.830033 -6.3980803 -1.8572673 4.271201 7.278523 2.3682027 5.6618814 5.9547563 0.4054398 1.7618834 -4.072066 -4.9948716 -6.212933 -2.8210654 2.3448634 -1.1029514 1.0855149 4.3453445 -4.1736283 2.169635 1.5566881 2.1259575 -0.30352628 5.724016 1.3883898 1.990663 -4.664936 -1.4394704 -4.827751 0.11279972 -4.74006 7.6251597 10.080366 9.424583 1.7771907 -5.21217 1.7161777 2.7615976 -1.8911744 -1.6173939 -1.7164428 2.3976495 10.328763 -2.815793 -4.5740895 -7.2241716 -0.2260327 2.0796306 0.7778369 3.375574 4.0373087 -2.5658934 -4.9859877 3.4724562 -1.359006 -3.6501806 -7.183822 -1.2316235 2.4254484 0.25713727 0.87330216 -2.2571201 -0.99263763 5.4822283 -5.505413 -2.688108 -4.772524 -4.5209274 4.637708 -3.0091703 2.9868526 4.434726 0.74801004 8.405036 5.8067956 -5.6309094 -8.090129 -3.640197 8.086318 -4.548347 11.992043 4.652078 0.14872989 4.2790656 7.782696 -1.0626966 -11.225938 7.2726293 10.293597 3.0118468 0.28497228 -4.637973 5.9749036 7.317157 -2.6752145 -1.3569762 -1.8345674 3.355073 10.0435295 -9.611413 -6.5980325 6.715078 -7.8363895 1.5512999 8.693619 -4.131422 -8.746392 1.1125053 -1.5906655 -1.0094543 7.450553 2.2771857 1.3168023 -7.748213 -1.6630286 -3.2822032 -9.27958 0.13637279 4.6880875 -8.430344 12.97683 4.1428714 -5.8698177 -1.4259081 1.5545785 -3.4209085 10.359175 -2.0065198 4.4927588 -2.9856033 6.595945 0.41043895 -2.536595 0.660129 6.8760476 1.3306895 -2.8390727 -1.5908484 6.4080753 1.8461359 -6.769069 5.127108 -0.4649763 0.014797932 10.549641 0.4379222 -0.7946872 -2.4229016 -3.0356603 -4.673446 1.3558351 -2.8283722 -0.71645063 -1.4417585 1.8930467 -9.250517 2.337131 5.0970316 -1.5164934 4.2722645 -0.5069882 -2.694725 8.014626 4.740863 -5.029724 9.375668 5.2654686 5.8703837 8.614256 4.3837304 -3.1536124 2.8831728 -3.0813189 -0.26869768 2.7461464 -11.546268 -9.56459 -1.6850107 -9.575337 -0.90504473 5.998885 -5.1035895 4.470138 -2.987805 1.6455026 12.546956 1.2149366 -4.349673 -1.3440623 3.3842547 1.7875428 2.4143748 1.166038 1.3122085 2.4493032 -7.4655123 -4.074777 2.5114212 -2.247907 -2.4364533 8.801537 1.0367223 -5.833388 0.778793 3.3739567 5.6598134 9.115329 -1.9142835 -7.644598 -0.677003 4.353984 -5.5386987 3.3450477 -7.863222 -0.5486128 -1.9667358 -5.979117 5.542731 -6.1011744 -2.6897254 -2.0471144 2.0588357 2.1632917 4.4099894 3.4406743 -1.0709959 4.166596 9.298031 14.066237 -7.222325 3.0127616 2.4244204 0.3605432 -1.5081203 -6.7051945 -6.0237665 -3.5472229 7.659955 6.4178324 -2.328684 4.9010925 -2.6079788 3.069276 -2.6261601 5.123464 -0.9421907 7.511775 -5.264735 3.1541166 -5.9453635 0.8662326 5.423968 0.37608713 3.8108194	Cloransulam is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonic acid with the amino group of 2-amino-3-chlorobenzoic acid. The methyl ester of cloransulam, generally known as cloransulam-methyl, is used as a herbicide for the control of post-emergence control of broad-leaved weeds in soybeans. It has a role as a herbicide. It is a monocarboxylic acid, a sulfonamide, an aromatic ether, an organofluorine compound, a member of monochlorobenzenes and a member of triazolopyrimidines.
164706	-1.9948981 4.151916 -2.0904782 -4.8364983 1.181326 -7.5062194 -4.008462 4.4633574 -4.7932663 1.9139261 3.698507 -6.1477556 1.401406 1.1452092 1.4655406 -3.4161031 0.99446625 0.22447449 -7.8358994 4.0249515 -5.620466 -3.076619 -0.1576044 -6.314843 1.032404 0.7654158 0.046657205 4.5695996 -3.6022353 -6.4447603 -1.6574112 -2.3009338 2.9828877 4.2765145 -0.38504297 4.8002257 1.154176 3.695283 0.738768 4.5275016 -3.3357332 2.4389899 1.1080037 -3.1032143 -5.132692 -0.8694479 4.7637224 -1.3664454 -2.9881923 3.715093 5.7219124 1.3704925 2.072477 3.36409 -0.44511315 -1.3262589 -1.0832671 -2.6357403 -3.1009834 -0.8505876 -0.45972642 -1.6553433 2.5639968 2.5246742 -3.5395243 3.2477658 1.0030473 0.8263731 -1.0471063 2.0419056 1.423321 4.4180894 -3.7133715 1.2504442 -3.4120846 -0.45566243 -3.4838665 2.942506 3.5976894 6.6148686 -1.3119485 -3.8793292 -0.157038 1.5658598 0.48995355 -2.1115038 0.58246017 0.5173255 5.563389 -1.3128347 -1.7822443 -3.7816372 -1.3635426 3.3152132 1.0113205 1.4520825 0.36151743 -1.1865455 -6.1759915 1.0516336 -1.7260449 -1.0421579 -3.6940465 -3.0144112 0.47305304 -0.61402965 -0.75027806 -4.028828 0.9548468 2.2719088 -3.9121997 -3.6058109 -5.157768 -1.0969242 3.7578745 -2.7377934 4.00374 2.5042355 0.86945844 6.038878 1.173477 -1.4824138 -4.824827 -1.481551 6.441232 -5.3234854 4.7748437 7.472429 -0.5925243 0.38725477 6.745056 0.85848534 -5.7441425 1.7433367 5.6775603 1.3054864 -3.743844 -3.9896698 4.7348375 2.734046 -1.37699 -0.8407314 0.87502074 4.6316395 9.453991 -7.3574204 -2.6439757 2.7938478 -6.15212 1.7043781 7.778595 -4.545854 -9.342719 2.4216924 -1.4961731 0.24832727 4.1570487 1.3004639 2.7435107 -5.9936 -3.6848288 -1.2101456 -3.8434806 -3.5473814 4.4472823 -4.59989 9.668463 3.5857296 -3.3740377 -2.5083885 -1.1014769 -0.44869238 4.4016013 -0.3278681 2.9534683 -3.6376438 7.625846 1.9112694 -7.729677 -4.140874 8.202604 -1.6675171 -5.715019 0.91381836 5.456093 3.1389396 -6.332988 1.3541337 -1.0008359 2.2520604 8.215004 0.15949242 0.301073 -3.595455 -5.042181 -1.0228897 3.751729 2.0011563 -0.1422262 -2.624632 -1.9155147 -8.020589 2.1403441 3.0250778 -0.23157768 0.2643425 2.5021794 -0.6272544 6.130218 3.7433832 0.015463471 6.190893 0.76135516 0.42516983 5.2404013 1.3929142 -4.839165 1.6120833 1.7784845 -1.6340065 1.6087248 -3.0470498 -7.2646084 -0.75855434 -8.290893 1.9694949 2.6301925 0.19536039 -1.8116182 0.028182246 0.8471199 7.7500834 -1.4821074 -4.038822 -1.5535867 1.0839784 0.5731524 0.46852204 1.1942037 -1.780571 1.3653595 -2.6001673 -2.5739849 -0.41197106 -0.38838297 -3.2300713 2.1755528 -0.8114631 -5.340362 2.7690973 4.247139 5.2778816 2.263112 0.03213723 -4.736755 0.93770486 6.116233 -3.4706016 0.91167927 -4.868728 -0.8520323 -4.3769555 -3.2069426 2.8474562 -3.2694674 0.030405283 0.19893694 1.5708432 2.74515 1.0771847 -0.08740689 -0.7075926 3.3681962 6.9652925 8.354238 -2.7958274 0.9928356 4.060193 -0.11834857 -0.748497 -7.509416 -5.0504665 -1.7006905 5.058741 4.563413 -2.388409 3.4025126 -0.7356786 5.0626073 -1.4860402 5.5566163 -0.46314958 5.7857013 -2.5674336 0.61776704 -5.396791 1.9000064 0.58534133 2.8543308 4.226502	N-(alpha-L-glutamyl)-2-naphthylamine is an L-glutamic acid derivative that is the amide obtained by formal condensation of the alpha-carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-glutamic acid derivative. It is a conjugate acid of a N-(alpha-L-glutamyl)-2-naphthylamine(1-).
11688533	1.9326358 7.0105495 -3.7532527 -4.002611 0.8876461 -5.488991 -9.748282 2.4967155 -2.6102889 2.4114475 5.380779 -5.3948913 -1.453586 9.641132 0.27903116 -0.48709673 6.207122 -0.5117271 -8.674497 8.240767 -7.635691 -0.96436083 -3.3013008 -6.027925 -4.000755 -0.5423839 2.0956526 8.398025 0.36354512 -3.9933946 0.91710967 0.83791566 2.1265843 6.1398125 2.7653039 1.4238744 6.756562 2.9764478 -2.144819 -1.3058751 -4.9905496 2.181266 2.9811041 -1.3624898 -3.0834975 -4.084274 6.25606 -5.2261214 0.27579507 2.4383566 6.587831 -0.109571874 3.7194238 0.9755109 -0.5095018 0.6888501 0.14765683 -2.079205 -5.5332437 -1.2568119 2.3131487 -1.8191307 -0.16306205 4.630053 -2.3156707 0.9098132 1.07686 2.0821185 1.2735491 2.1248062 -1.9580182 3.9440026 -4.4644628 0.2726101 -2.6428123 -1.9475404 -4.295553 5.983225 8.218164 6.716733 0.08559876 -2.7509205 0.5988328 4.9852276 0.4003543 -6.588296 3.4923682 -1.6116416 11.2755375 -3.9850016 -3.3138535 -7.058991 -0.49755523 1.2871267 -2.1200821 2.7792687 0.5495442 -1.6041522 -5.3729672 1.4207659 1.9434915 -5.3074093 -6.726497 -1.9269367 4.382393 2.368285 -1.9369911 -2.5407035 -4.065758 6.0698237 -3.1457047 -2.628907 0.38721162 -1.8057569 5.202196 -7.14361 0.60811657 5.03654 3.2761848 4.8541756 2.8139088 -3.2259703 -4.550007 -0.2406219 6.55803 -6.5606737 10.279797 6.357435 -1.9903766 3.1681428 6.6939635 0.30619976 -11.63101 6.1449475 9.011931 3.048008 0.8457581 -3.449041 2.590111 5.848649 -1.1707699 -0.2571996 0.57239133 4.1586914 6.8895 -7.8768034 -3.8084505 5.702273 -7.342737 1.809302 4.9381065 -4.2099357 -7.4612536 3.2071178 -0.6412567 -3.4725752 4.9407573 3.0177631 1.4252737 -6.123164 -4.990274 -2.3222063 -7.2623463 -1.3414637 -1.5514886 -6.791649 11.617937 2.5547485 -3.6981056 -3.8876905 -3.548833 -3.0783732 9.659234 -0.114705205 3.3633316 -4.7794313 3.5072584 3.6143208 -3.8686433 2.237881 7.9149146 2.2480397 -2.6005445 -0.7724254 6.4633765 -0.37483156 -5.3856373 2.0160332 0.69517875 3.6712637 9.386973 -1.1484544 -0.46208045 -5.2836385 -2.157802 -1.5633149 1.545073 -1.2478476 1.0225778 3.896723 5.176484 -4.498621 0.6956503 2.4144845 1.1008878 3.9760137 0.6999054 -1.7726973 5.2679276 4.667239 -0.11666101 5.164733 1.4806516 4.062453 5.4237804 5.549873 -2.4260392 0.82688606 -6.020179 -1.6311935 4.4394073 -10.03905 -7.0115056 -3.5238395 -5.2783895 -0.9902295 2.9080746 -3.8587499 0.71879584 -0.20461741 1.0676687 7.170161 2.6834598 -1.9913163 1.1281228 3.9833143 -1.5012889 3.4404478 1.112874 -0.737627 -0.6219187 -5.5911756 -5.407374 3.0450463 -1.5738714 -2.7190404 3.9015257 3.1353462 -6.5905385 -1.4350692 3.6930575 6.803359 6.7105083 0.6754592 -6.412778 2.8925219 5.393706 -5.531755 2.5091383 -3.9296496 -2.1077158 -0.41465032 -5.1675777 1.3094423 -7.254601 -2.7585983 -1.4116659 0.30306756 2.4246945 3.1387732 2.4385133 -2.758758 1.2733302 6.3916135 12.884011 -7.5510144 1.1888824 1.7710512 -3.2546742 -2.2044713 -8.6821575 -4.278592 -3.5166724 6.6253977 2.7368064 -4.122481 -1.7669848 -3.6293223 2.5826726 -0.71589804 2.58642 -1.7865181 9.864906 -4.9603066 0.45097652 -9.405432 1.4784116 3.5883605 0.41311038 4.9246683	N-{2-[1,1'-bi(cyclopropyl)-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1pyrazole-4-carboxamide is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 2-[1,1'-bi(cyclopropyl)-2-yl]aniline. It is an aromatic amide, an organofluorine compound, a member of pyrazoles, a ring assembly and a member of cyclopropanes.
119081	0.3319046 8.479756 -6.5846176 -0.20617902 -6.735879 -1.4579033 -4.420543 -0.05088298 -0.11694679 -1.185845 2.2685804 -7.1157393 -0.05181566 9.302141 -3.665619 0.8698085 4.0465236 3.298079 -3.27586 2.9882283 -4.3793654 2.5633621 -4.455081 -3.4028158 -4.902989 -2.8281944 -1.627303 6.7618785 -2.5929394 -1.784023 -0.09318362 -3.0165746 2.0685353 5.206355 4.383522 1.785101 -0.083033785 -2.2564456 -3.437037 -0.3453898 1.295107 -0.5465147 -0.7463012 -2.1793802 -3.5575516 -2.520988 3.4172616 -1.5613523 0.066954 -3.031045 5.657566 -2.1808069 -0.11438528 2.5676222 -3.3457305 -0.46265057 1.9787942 -3.8878407 -3.0201695 -2.6439056 -0.91556466 -0.42525834 -1.4530525 4.3816233 -2.0708222 1.0788579 2.3731968 6.399026 -2.1663682 1.1301104 -0.9305485 4.4727483 -0.42000216 -4.4769745 1.8405945 -5.430155 -3.8172834 6.3876724 7.8489213 7.790866 -0.055658713 -4.353056 0.8113596 8.3001375 0.35766938 -3.9538627 2.5386705 -0.9442813 11.075045 -7.5205507 -2.909265 -2.377793 -0.5611684 0.30996454 -7.293907 6.9063373 -1.7889639 -0.42507747 -4.334619 1.2788869 -1.0211352 -5.0175886 -5.5786057 -1.0471125 4.503287 -0.9869964 0.32767236 -2.0560548 -3.7298846 6.319678 -2.007026 -4.769002 -2.0093248 0.28479213 5.403056 -0.73698586 -1.0541519 -1.0333431 4.0858283 3.9696698 -0.40383554 -1.0361295 -7.2514896 -0.1629929 4.1466184 -5.39913 9.219624 5.4808087 2.7051952 5.6975317 5.868381 -4.0205436 -6.8876786 1.2252473 8.332469 0.6878775 5.4335504 3.0348527 3.5460021 5.3400545 -1.0341331 -0.9617032 0.77174795 5.456742 4.0471306 -0.45976847 -3.9261208 6.360501 -1.1925441 -1.477257 1.0032487 -1.4683166 -10.10496 -0.5884416 -0.34797058 -3.6621158 3.4364793 1.6301856 1.2730153 -3.977851 -1.1783592 2.3882747 -9.788956 -2.678746 -1.7830939 -5.569944 8.686169 2.05247 -2.7547245 -4.148416 -4.910042 1.4566376 4.6872153 -1.8773739 0.40515456 -3.3965878 -0.28720158 6.0287447 -2.016569 2.6786385 2.0143232 0.21362543 -4.0235596 -2.9277258 4.0994244 -3.8466213 -2.2905884 6.5384145 2.5218565 2.7282417 8.141171 5.136216 4.252079 -4.2646055 -3.3332891 1.6740077 3.405207 -1.5930843 -0.48912024 0.8739496 2.771413 -4.650588 2.6593034 3.8398323 3.1037047 4.492894 3.5967686 -5.4119625 2.9384763 2.885986 5.0933976 2.0705144 2.8022616 2.5151353 3.963547 1.3611461 1.0494752 -0.2545194 -4.2390666 1.871429 5.3981395 -10.203725 -1.5441768 -5.031422 -5.85612 -3.1782393 3.1153464 -5.268721 -2.5925472 -2.304421 0.61218643 3.579874 2.7217612 -0.47698689 3.0196896 -0.36664927 -0.3522681 1.4066513 3.5598862 -0.85494506 -0.8378996 -8.528 -5.112887 0.6702834 -1.6665276 -3.0179398 3.5639665 2.9935577 -1.5585684 0.11384162 8.77224 4.1819954 2.2383225 0.9527803 -4.0872326 1.2898487 4.151695 -3.2541149 0.69077194 -2.654749 -0.93198407 -2.701268 -7.5257163 2.7607822 -6.1929326 -1.1449089 -0.29900086 0.91759354 2.8406494 0.15088904 1.308398 -2.4555583 -3.0039594 5.606887 5.1584334 -3.3519502 1.9542291 0.5716508 -5.0452075 -7.095845 -10.0156145 -1.9247252 -6.1187296 3.766357 4.759322 -4.242357 -5.467729 2.896008 2.4723911 0.33977604 0.33768415 -0.636675 7.8642645 -5.466347 2.2494152 -4.17602 1.5101931 -2.8932223 0.009864032 1.3269176	ICRF-193 is an N-alkylpiperazine that is butane which is substituted by a 3,5-dioxopiperazin-1-yl group at positions 2 and 3. The meso isomer. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer and an antineoplastic agent.
86583347	-3.7893183 5.650074 -4.136175 -3.423578 1.5900836 -6.822259 -14.404252 6.9824 -1.8577074 4.721269 7.8596554 -10.3531885 2.3543415 17.003765 4.441319 -3.8504252 7.281887 3.6572845 -16.114094 4.855906 -7.5224504 2.205199 -1.5067155 -9.047775 -2.721746 -2.8473728 -1.2217215 12.330786 -6.1328087 -7.196058 0.8787891 1.1003802 6.575006 7.1329184 1.1070267 3.5273502 8.111596 1.6530858 1.1832117 -3.3523302 -2.3800414 3.7796583 1.3522856 -5.6960955 -5.699113 -2.9384837 13.60303 -6.4482465 1.4035491 0.39745423 9.055748 -0.19298995 5.9998064 3.9087627 -5.7699003 -0.56551874 -3.6314645 -8.645271 -8.647622 -4.9999814 -0.8063898 -1.9882637 0.06548458 4.36168 -1.3418503 0.9065019 -0.97802186 1.144513 -0.68203914 5.425886 -1.4614643 2.6489043 -3.748242 1.120512 -4.792386 2.1775415 -7.1440415 6.906511 11.697602 10.52351 4.614336 -2.594414 3.7209024 4.9665394 -4.437764 -0.4628801 5.870935 -1.8414835 12.2792425 -6.019081 -6.607026 -12.693024 0.67100453 -0.94986635 1.6349323 3.3895261 1.3725606 1.5777818 -6.909064 2.9294198 -3.9456093 -2.61353 -4.4863153 -1.0863554 3.6201322 1.1473987 2.4926894 -3.0517285 -0.570928 7.642065 -4.832025 -5.8437624 -6.3165026 -9.26939 9.767503 -4.578209 5.314715 4.5253086 5.8429756 9.171684 3.4601324 -6.0035553 -8.355288 -0.19899431 10.347427 -7.1267734 11.803471 8.735118 3.2759283 5.148471 6.597807 0.40486974 -12.352557 2.6888072 12.198992 4.267883 -2.4392042 -6.4027076 3.3561816 9.960853 -2.5170527 -1.1780883 4.4073343 6.6645083 13.582018 -11.177999 -5.3960643 5.348904 -13.33615 0.9325832 13.150602 -7.603649 -17.562275 3.0065784 -4.219021 -2.133174 1.0997682 3.4314544 2.5289345 -9.218532 2.033438 0.46551466 -10.671899 -4.2886777 5.3418484 -9.497782 15.771789 6.002761 -2.9495225 -6.004496 -1.877348 -2.654549 13.423028 -4.475743 6.718627 -7.5296807 5.139025 -1.8213713 -5.6109934 2.4984486 10.778451 -2.9278445 -2.1773138 -4.746021 9.245161 -3.3192084 -10.110555 6.866285 -3.3906457 -0.2269707 18.219072 -3.9515703 -2.6267707 -4.8631463 -3.9872518 -3.165977 -2.054403 -4.531525 0.10259335 -1.5386413 8.587185 -11.908058 0.89045465 -0.016434222 -1.5592109 8.140577 0.2808768 -4.297761 13.805556 3.9726422 0.84686565 12.739014 5.063244 11.317666 6.9854918 6.9870253 -1.7145253 10.418262 -2.902792 -2.3842354 6.084638 -20.112108 -11.213573 -8.566308 -10.541322 1.7044485 10.027372 -8.65958 3.824091 -6.308053 -1.2984163 14.507242 2.5353289 -3.6416342 -3.497986 2.9430926 -3.1038442 1.9635552 3.8553834 -0.0082318485 2.7915363 -11.906272 -7.2144713 -0.9107166 0.86051923 -0.29765463 9.807375 1.5947261 -8.196171 2.225876 4.2632337 9.686653 13.159379 -0.9195104 -9.963772 1.9867822 4.8754663 -8.833107 1.0550756 -10.125255 -2.5065718 -1.1446601 -10.575932 5.342665 -10.123658 -2.3197293 -4.0020986 1.2715772 1.822278 6.7053146 6.38682 -3.9505312 1.861045 15.031437 18.91702 -9.255403 4.5677466 8.657668 -2.928961 -1.6027427 -10.233485 -10.462008 -10.770459 9.569926 5.1746473 -4.3625574 2.8988297 -4.242796 3.508859 -0.16047822 5.185215 4.6168814 11.974529 -7.3849754 2.1386635 -7.228262 0.68309885 7.083662 1.496042 4.0475492	NVP-BHS345 is a member of the class of imidazoquinolines that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a pyrimidin-5-yl group. It is a member of pyrimidines, a nitrile, an imidazoquinoline and a member of ureas.
5282199	-0.44147927 1.5165739 -2.278925 -8.644108 -5.220397 -2.4824822 -3.207996 4.134529 -3.563061 7.63193 5.750535 -4.633079 6.0082846 1.8709321 3.2836318 -6.9873548 4.312258 0.1142796 -11.299332 -6.3925047 1.3224763 -5.320384 -3.7232926 -9.298985 -3.190548 -1.4318649 3.448546 15.474963 -4.579402 -6.745362 -1.5737281 -1.2855417 2.2046275 2.311298 8.242879 5.027654 -0.73042244 5.1425385 1.1627985 1.0201727 5.914519 -2.688814 0.1239028 -7.0459423 -7.9485974 3.1944082 -0.36129588 2.2234607 -0.77367014 5.74994 6.8556666 -3.3324053 7.911291 8.749821 5.2333465 -2.574314 -2.5597582 -3.1784809 -0.52240294 -6.530453 4.530053 -6.0096374 1.1834799 10.2199 -5.1034036 4.0069246 3.4409301 -3.6177313 7.3268466 0.4588241 5.383927 4.3620534 -10.975283 2.0682366 -3.4761748 0.45919636 -6.2468967 2.3459826 4.3522263 -4.186546 -6.706373 0.09425993 -2.9167216 4.882256 3.0241504 -0.6630161 0.8975456 -2.4148195 6.1904 -2.1386187 -1.5678099 3.8280609 8.897226 2.1994505 -0.28000462 -0.53565335 5.393218 0.24141124 3.2045887 -2.0645492 3.0374982 -1.3599876 -6.7385764 -4.183961 -5.117307 4.572046 -1.4757158 -1.850013 5.346986 4.2408905 -3.210597 2.29781 -11.472259 -1.9298396 -3.3405294 -3.979565 -3.476242 4.622099 4.9695992 11.727023 7.557553 1.8127997 9.543085 3.5503597 1.2505181 -14.29091 8.508866 8.917209 -1.7493782 8.30433 6.5851736 -1.866751 -9.566797 6.0129566 8.277692 -2.1354356 -1.9444169 3.9392848 18.70498 9.0182495 -7.3190536 -0.18875761 -2.076199 7.3333135 5.995708 -22.781324 -2.8429239 2.907343 -13.228052 1.8207396 -6.1053395 -0.99374586 -14.84184 6.910552 4.3540263 -2.276775 5.5674205 11.002567 15.51927 -6.3198433 -14.870556 3.9128525 -1.7577783 -9.844178 2.4785912 -0.9984483 1.3817103 10.574529 -7.6306686 3.2684815 4.074622 10.30768 -1.0977668 4.8058186 -5.662107 -3.3933265 11.825831 9.86817 -6.5522017 -6.8859844 0.95604014 0.2079697 -8.0663 -0.009769723 7.949869 3.3626964 -6.3904023 1.5476658 0.35790256 2.7277968 1.2572677 12.665499 4.2584057 -3.8328862 1.5647058 1.1400375 7.305478 1.696926 2.9487703 4.8901315 -1.5340145 0.58495873 4.1469655 5.1799345 -1.9578242 -3.0286226 3.1215572 -3.6011615 2.789904 0.5705866 -6.0627637 3.5798135 0.9011391 -9.533542 4.886787 -2.069641 2.2530134 -1.8177139 7.481821 -1.4898585 -0.05278083 10.602006 -7.491377 4.694026 -12.55535 6.9272876 -3.420994 3.5748448 -1.4835838 3.4414644 1.6826513 2.211189 -5.0912614 -6.7293706 3.851785 2.0400817 3.573205 -5.39717 -5.029885 -7.912096 -1.3880359 4.822242 0.5501957 -3.4511912 -2.620055 3.0869026 0.16070895 0.22917944 -4.561451 8.248195 3.6427274 -0.68636864 0.2595538 1.4908482 1.4258629 -3.4841363 5.754057 -5.0525427 -2.7884176 -3.1623821 -1.5033616 -10.798856 -4.557313 0.09688079 0.06796013 7.630817 3.6361582 3.589066 4.936407 -2.8910182 -5.2673674 -3.3388896 4.1403704 5.3574986 -0.15979019 6.325222 -1.3066475 1.8235286 4.2481585 -0.6401006 -12.2406025 10.618755 -5.2431602 -2.2581468 6.247122 -1.1991808 -1.0449251 -1.506066 10.740287 7.730437 9.321287 3.7827916 5.45425 2.0352652 -0.80380875 -6.9834843 3.1751645 4.015178 2.8286705 2.4371605	Teprenone is a terpene ketone in which a (9E,13E)-geranylgernayl group is bonded to one of the alpha-methyls of acetone (it is a mixture of 5E- and 5Z-geoisomers in a 3:2 ratio). It has a role as an anti-ulcer drug, a cardioprotective agent, a hepatoprotective agent, a nephroprotective agent, a neuroprotective agent and a Hsp70 inducer. It is a methyl ketone and a terpene ketone. It contains a geranylgeranyl group.
182463	-4.644506 9.030602 3.5540032 -2.773199 0.8815734 -24.54012 -4.242736 2.502736 10.550306 3.377606 6.467698 -13.304192 -8.126219 18.099554 11.264064 -2.4351797 8.908501 -6.4859514 -31.63588 14.399374 -8.692262 -16.619846 -8.040428 -10.508425 -6.007158 2.17424 -0.67503285 11.320687 -1.586024 -6.5818152 1.3642428 -0.51968515 7.725871 10.42075 14.630328 4.237291 -3.9973726 9.969614 4.0564423 -2.5421777 -11.1212845 3.5057545 -3.533423 -6.08694 1.2365171 -1.5412817 7.8088017 1.2396212 2.0870678 23.724417 11.620498 -2.4052677 10.143856 4.1406074 10.624127 2.4277816 -9.293805 3.1765187 -5.4641128 -2.1059995 -0.85476524 -8.636017 -2.678461 4.2784495 -4.5574317 -1.1786237 3.6356008 5.010958 -3.7379906 -2.1869931 4.8730745 2.7442129 -6.9387093 4.8672833 -2.1241133 -9.041664 -19.455914 20.486404 6.297084 8.733072 -4.594651 -11.002552 -2.9740434 1.7228938 5.24585 -1.7487746 7.5494075 -0.029859096 15.338019 -8.163468 -2.2083156 -8.772648 -1.60468 0.62491685 2.5631952 -4.481691 8.213833 3.662031 -4.539564 -1.8887101 6.295203 -7.320968 -17.53601 -2.0544293 13.3538 5.443776 -0.35996592 -1.6425095 4.423407 2.0340686 -9.770212 3.328104 2.018477 -2.7825994 19.886065 -11.883873 -3.808823 1.8128166 12.165646 12.994344 13.214613 2.4812548 -15.433837 -6.0785346 12.3557205 -22.110243 16.339758 11.931844 -15.552468 7.2915506 1.4372052 4.4044228 -16.051498 11.047996 28.542326 10.944664 2.8827505 -7.4645452 14.862387 18.50833 -11.077083 -1.8987596 2.2672882 8.157261 28.770548 -11.806944 -8.413254 12.397932 -15.684528 2.920166 18.107437 -1.0236042 -21.543882 4.9078927 -4.834739 8.593966 20.362976 8.24587 14.6449 -11.763579 -15.5401125 1.798635 -8.745184 -3.8437681 15.179493 -4.6971464 33.289986 9.444612 -8.452747 -3.7734022 6.238054 10.467914 13.125892 -5.8607492 0.13769884 0.15058237 14.343738 9.658423 -5.956033 3.487256 -5.5132246 -0.65523946 -17.213839 -3.5615258 4.4261847 -5.3068705 -2.396344 -3.1530037 1.2670549 -0.4134041 10.989013 2.4651442 2.5808017 6.7193117 -7.3738 5.2530513 4.7516866 -0.7427776 -0.7431544 -0.98629606 2.8930252 -9.189478 6.7446904 12.6100445 2.8338337 -0.7753594 -5.422422 -1.7046769 3.870862 8.07908 -0.33314675 5.0455174 -6.1225348 -2.3382273 0.13582523 7.8863935 -2.8605998 6.1388354 3.5415199 -9.822747 0.0061307847 -10.972165 -5.9776244 4.831715 -8.335717 -9.64272 0.78891957 -2.0927331 7.1526017 -3.277442 3.6549392 11.015963 6.6028285 -1.1513134 -7.5409937 -1.0262587 7.9491763 1.0979613 -10.753503 -6.7114654 -2.8181877 -9.9650955 -7.248633 -0.8909268 9.136937 -0.02161222 5.2495136 -6.300799 -5.2536006 0.28308272 3.9193132 9.483977 -0.82702816 4.662381 2.5280406 7.2631483 2.8973927 -17.970963 -4.3142242 -4.1845245 -6.753944 -9.497554 -2.5173302 5.1758165 -6.9719324 -4.0545707 5.050642 3.676521 7.503995 4.277546 4.6986704 -1.911484 -0.39836934 11.988794 22.681955 10.984734 3.9259176 -0.9647485 7.994328 3.5940132 -7.138957 -10.925253 -3.756718 5.830788 14.035381 -11.31516 -1.8213924 -4.589336 17.880964 5.5262094 2.4490821 -3.0848358 21.22576 -3.3225145 7.3903427 -14.791753 0.99003196 -5.69981 8.264929 7.4901857	Cyanidin 3,7-di-O-beta-D-glucoside betaine is an oxonium betaine that is the conjugate base of cyanidin 3,7-di-O-beta-D-glucoside, arising from regioselective deprotonation of the 5-hydroxy group. Major structure at pH 7.3 It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3,7-di-O-beta-D-glucoside.
5283140	3.59854 10.500342 0.050602607 -3.5093498 -2.5431323 -8.678974 -5.7401595 1.3938088 -5.0010657 7.7024245 7.499242 -5.4103513 0.10463029 6.3061647 2.8894482 -1.1105697 6.579816 2.3251443 -15.723204 6.5519714 -3.6223028 -7.24785 -3.652324 -7.2645082 -8.11956 7.0097733 3.8815248 12.262402 -1.9326024 -6.2580376 0.3692659 -4.6490927 -1.781948 7.213478 15.466426 4.935979 -0.9255848 7.8415685 -2.4417255 2.1617525 -2.3962348 -3.5204442 1.0073808 0.59056276 -8.221638 0.8123999 -0.31219694 2.8042648 -1.8291818 7.2750177 7.3394346 1.7383552 7.752589 3.4375079 4.8219852 -3.0499945 -2.1920567 3.227789 -0.33103845 -4.48675 2.4486256 -8.716529 0.07454685 11.046768 0.0643166 -1.9823719 3.253644 1.9779015 3.5030186 -10.212269 3.240789 2.4288552 -6.2671924 1.5874707 1.1583076 0.7885412 -7.099451 9.425736 2.7649994 1.4831334 -5.1581445 -1.7824239 2.808659 8.176722 2.5947278 -3.3663476 0.7447785 -1.6638349 9.672518 -7.4768963 2.8200622 1.9592015 6.44697 -1.7990586 -2.5872734 1.0783335 -0.3863289 0.4869966 0.12391998 -1.1544957 5.061156 -1.1556046 -7.688581 -2.6693587 0.41687125 5.378551 -3.4546893 1.4491034 2.2392533 6.907466 -6.3198237 -0.51876885 -6.9284897 -4.4512362 2.9807587 -1.88413 -6.3179154 7.095308 6.900017 7.7820773 9.747472 1.5380957 -1.4353011 0.7455221 8.509863 -17.31634 10.700525 11.411507 -8.754005 8.763144 7.251934 -2.441077 -7.0707498 3.9912155 11.306499 -3.009467 4.4408607 0.86369365 11.689024 6.0651007 -1.5538361 0.31747538 2.9635766 6.409462 10.104507 -10.981686 -4.7031736 9.889976 -8.957452 -0.21955374 0.7494059 -1.287778 -11.779386 2.3777375 -1.4920088 1.0339456 5.308021 9.479403 13.816679 -5.125742 -13.449439 4.7592597 -2.1720505 -4.8347354 4.934309 -0.15507565 9.26394 8.930529 -5.6242185 2.9996386 0.06383407 8.985321 1.367872 1.379869 -1.8024219 1.8643314 11.397253 6.1912813 -3.8557966 -2.1041188 -1.3256289 2.0547984 -9.112034 0.50078624 6.3572817 1.3841686 -2.5904381 -5.217406 4.540266 5.2283106 4.1182775 9.517168 1.4781277 -2.2338579 2.7013655 7.4833226 6.5634923 3.2239742 5.1449013 2.978959 1.9047736 1.4181341 2.7502577 2.8687992 5.228317 -3.0849388 0.6094931 -6.0674458 3.0775018 -1.0321 1.4103879 2.1201265 3.5366054 -8.626485 2.7416315 0.06487656 0.68588126 -5.79494 4.1340437 -5.1979737 -1.7557014 3.9426951 -3.4194992 5.96422 -11.871977 0.002497241 -9.689726 1.2890117 -3.273579 4.8529673 5.0696163 -0.13199893 1.2422932 -2.2054892 1.8480998 -1.186917 9.490315 -2.1672432 -8.85665 -8.605943 -3.814948 -2.8479648 -0.29025704 -2.560904 3.4935024 2.937794 -3.5354536 -1.7382784 -4.5071874 4.9806147 9.048799 2.3604584 -3.1883247 4.77745 5.4752197 -2.2645323 9.207589 -4.809962 -9.599389 -2.5763588 1.4093516 -4.6961627 -3.87466 -3.2417994 0.9834949 1.3908474 8.292055 -3.5957327 7.9935603 -2.380331 -4.534956 -0.35386467 -0.3509184 -0.49188304 3.4406042 11.705946 -0.6492149 -1.3741581 5.281228 -3.3950934 -5.51365 4.035715 0.00542479 2.3172894 6.4441667 1.2504845 -3.6885495 -3.6303475 8.756593 6.1353087 2.516445 -1.9949086 9.613588 -2.4727132 1.5051095 -5.924525 2.1804676 -0.3334 3.1503716 2.9623845	Thromboxane B3 is a member of the class of thromboxanes B that is (5Z,13E,17Z)-thromboxa-5,13,17-trien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It has a role as a mouse metabolite and a human metabolite.
3639	-2.1686347 2.8975961 -4.7796946 1.7346646 -0.032701403 -3.1545599 -4.221458 0.030260239 -0.9067225 -0.66545594 3.87624 -3.4773915 0.05908051 3.2610445 1.3824053 -0.1393893 1.9824861 1.186347 -7.772921 3.2712955 -5.55252 -1.9686966 1.6033928 -2.4608526 -0.80509984 -0.38560718 -2.0766804 1.9917204 -3.7641978 -2.2298834 -3.7173073 -1.3910036 4.454805 7.315559 -0.947462 4.090352 -0.8530032 1.5759919 0.8029848 -1.0682873 -0.16675694 -0.90572995 0.31308687 -2.584855 -1.5742866 -1.058215 6.223055 -4.084554 -2.6320958 0.8538875 3.6407623 1.3408984 5.0304084 3.5649912 -1.2151492 4.328388 -5.288931 -1.1340986 -4.094653 -2.2958019 1.480326 1.0352869 -0.07183046 2.489784 -3.5110903 0.8269922 1.5199081 4.904175 -1.0677913 3.0508363 2.450616 3.489095 -1.3251557 -3.3641984 -1.5587761 -3.1742637 -3.5401237 5.1882544 10.073996 8.269254 3.9614103 -3.2301998 0.100122035 4.1530366 -1.0709498 -1.6165887 -1.0294794 1.4868515 7.988962 -1.3245054 -1.255763 -3.7352319 -2.9803061 2.7620034 -3.2159576 4.624245 3.2945333 -1.9420851 -4.3552704 3.5401623 -0.5422082 -3.2385957 -6.3319674 0.62760127 4.358016 -1.0248611 0.3176691 -2.4943523 0.14599432 3.4290388 -5.2773204 -1.8254559 -0.6027479 -2.5814853 3.5386646 0.35250998 1.855278 -0.41348255 -0.91569877 5.7282257 2.0965767 -4.094626 -8.033168 -4.94211 6.4909906 -3.1437232 7.4749403 -0.42688486 1.4327899 4.56136 3.4934466 -3.3342988 -5.091822 3.554855 6.9089417 0.8393985 3.086278 -4.237278 0.73859876 4.8365197 -1.5875951 -1.4632634 0.6311639 1.7941594 6.678445 -0.6483538 -5.157717 5.0883512 -3.0002732 -1.55695 4.6043596 -2.8627667 -4.835502 -1.2260145 -0.4678372 -1.3722061 5.243336 -1.0434797 -2.6619968 -3.414608 2.3637927 -0.22654557 -7.8488913 2.4279215 2.7977843 -5.0651517 6.810367 3.0420308 -4.1015406 -4.1583166 -1.1759835 -0.70941293 6.235191 -3.3604372 2.8811195 -1.1555432 3.5012388 1.078055 -0.4718108 2.657495 1.2990832 3.1604173 -2.962299 -3.772716 3.8730183 0.664799 -4.877193 4.275077 2.1049342 -0.76026064 7.6024303 2.808643 2.0308676 -1.156001 -3.8493607 -2.4408128 4.673703 -1.3983239 -1.8387264 -1.974386 0.59560525 -9.33315 4.833262 3.2347164 1.5247507 3.2126853 -0.37773183 -1.9482718 3.6479418 3.6932878 -2.999356 6.9730463 2.5953043 2.4471312 7.041556 0.87157613 -0.14208917 1.1436526 -4.5114822 0.49231082 2.7250223 -9.164027 -3.6617966 -3.098713 -4.1388903 -5.1376534 4.1749015 -6.1959257 3.3144884 -1.7341824 1.978368 9.111809 2.9666438 0.6680312 -0.9674192 1.5470872 -0.6939982 2.2471378 0.873654 0.56881344 1.7186383 -7.5250964 -3.3644753 2.3685534 -4.418018 -2.5025246 6.590024 0.4307019 -3.435598 -0.07179118 1.1111543 4.0477324 4.0066333 0.26645193 -6.1725445 0.541734 2.599519 -3.2160962 2.963636 -4.187897 0.3658433 -1.5397019 -3.123118 2.9124472 -5.054863 -3.8588874 -0.499251 1.8438075 2.8018909 3.825193 2.9607036 -2.7915606 0.0674755 8.2425165 7.297691 -5.5356817 2.2640853 3.8021505 -0.29448384 -3.0765374 -7.832789 -6.542767 -5.3882847 6.0264983 6.3024817 -4.5889063 1.979273 0.92356974 4.1363463 -0.5111619 4.195922 -1.7104139 5.101646 -2.4888213 2.5173934 -1.3862675 1.7216921 2.703395 1.9482573 1.1017568	Hydrochlorothiazide is a benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension and congestive heart failure. It has a role as a xenobiotic, an environmental contaminant, a diuretic and an antihypertensive agent. It is a benzothiadiazine, a sulfonamide and an organochlorine compound.
44755006	0.931057 9.763227 -3.6240191 -0.15651812 2.8132586 -10.402704 -9.375526 3.8739748 5.786117 4.051685 6.141544 -8.628226 -4.235877 12.781724 3.5593426 -3.7981603 2.4677866 -0.6231658 -16.478567 5.5354733 -5.6280894 -5.2599616 -13.699585 -2.7390292 -7.4324174 2.600804 -3.1741216 4.4293747 2.704301 -5.5292687 5.1499324 -0.8415241 4.7310724 6.9516506 11.9789505 -1.7421335 1.6188366 4.648319 2.778248 -7.137677 -6.7185364 1.2929523 0.10757393 1.2888821 -6.0122538 -1.4358152 5.166856 -1.0064017 -1.8210709 4.91815 7.9413786 -4.427788 6.064837 5.190339 5.574748 -0.27652904 -2.8886237 -0.3549377 -6.401192 -2.506969 2.934895 -5.1716933 1.8397548 6.72636 -4.7533617 -2.7595422 2.5125654 4.4389915 -0.47857127 -1.2483895 0.79978704 -0.23405796 -4.12822 -0.6877886 -0.38988805 2.6179998 -6.6865587 5.2738023 3.9065661 3.0226622 -3.3145125 -5.4332705 3.2943368 5.171387 -3.5809405 -0.8403175 6.451184 0.120529756 4.198927 -5.296349 -1.933333 -3.789539 1.2878233 -2.4912505 -5.538155 -1.5830688 3.2706258 -2.1893034 -0.8014452 -1.9952321 2.8612444 -0.09989999 -9.5285225 -0.4209781 8.391464 1.5610743 4.1579914 1.907155 0.16000608 3.4168255 -4.014732 0.40229598 0.59039366 -3.327635 12.895081 -5.3996277 -1.4431748 1.3317556 12.417486 7.38813 7.170385 -0.40619767 -12.2286415 -1.7290927 8.512617 -9.197563 13.843024 4.459787 -3.7382822 5.6850796 -1.1054163 3.8974392 -8.919176 6.44598 16.383501 1.9855286 5.880388 -1.2025232 9.213976 9.73057 4.1531916 -4.043487 6.309447 7.20611 7.52373 -0.031003684 -3.3059723 11.3808155 -12.503089 -1.7183647 7.1212597 1.4470644 -10.721113 -0.51657516 -0.18121551 0.17703028 9.24419 5.536389 5.176383 -5.866798 -4.8813243 -2.0814135 -9.087216 -1.7467356 3.9730465 -7.2780957 16.192253 4.078262 -4.2107944 -2.9874592 0.75743353 -2.6204662 8.181438 -5.4535728 1.1222606 -0.84064335 3.5722644 -0.25907204 3.105101 4.974161 -4.042897 -0.12517774 -2.1808903 -3.2904892 5.792675 -2.238521 0.92892146 -3.709653 2.7480764 -4.3076377 10.285463 -2.4830067 -3.4246993 1.3539408 -4.2169156 2.7705853 -2.3792264 -4.491465 2.4238133 -1.235447 4.1022077 -2.3923268 1.8435762 7.975373 3.9845579 1.5962425 2.5005534 -5.048018 5.881382 3.6908214 2.494105 2.538662 -0.1791363 4.0312214 -0.5042194 7.926288 3.7024117 4.9133534 -0.6966394 -4.2449946 0.71861225 -15.787806 -4.183946 0.93284357 -3.9349406 -5.262582 -1.8969913 -7.7663918 2.0578463 -2.6995711 -2.5363224 2.5596497 1.865234 3.452869 0.3589644 1.5940386 4.742365 2.0757337 -1.5522172 -1.7890313 1.8630198 -9.991971 -8.405485 -0.033208266 3.5995963 -1.0873208 5.3788743 -2.466384 -3.7766538 -4.1975727 8.519275 3.7189102 4.331052 4.6059585 2.3069518 6.4232817 2.341629 -11.323669 -5.385896 -3.8393266 -4.153164 -1.9507675 -2.3852446 3.8799953 -2.8599422 -3.4338415 -0.0058034956 2.005773 4.352959 2.8053005 0.6185934 2.1311493 4.0664554 1.4014635 13.796975 0.92439854 6.58097 -0.9604818 -2.4252586 3.3045642 1.2013367 -5.703312 -0.0008425638 2.9303412 4.104683 -6.9079137 -6.5498037 -6.088706 2.4766192 -2.9917462 2.4602473 -1.4973164 9.519214 -4.095708 2.3650432 -7.4099092 -0.3108488 -1.5197845 0.43650848 0.33506086	2-amino-cPuMP is a 3',5'-cyclic purine nucleotide having 2-aminopurine as the nucleobase. It is a 3',5'-cyclic purine nucleotide, a nucleoside 3',5'-cyclic phosphate and a primary amino compound. It derives from a 2-aminopurine.
52926066	6.0950823 13.559327 3.6248608 -12.962903 3.1753833 -13.229204 -5.300906 12.183683 -8.259009 7.053057 13.535245 -15.236003 3.9168766 -5.5148478 -3.5779188 -8.058866 -0.24728334 11.346406 -21.680315 2.0214787 -11.085066 -7.6746006 -0.7945971 -23.116428 -7.556689 12.473091 0.13928676 16.827736 -12.489463 -12.7548 1.471383 -8.762926 -2.253641 12.204096 15.939017 11.3611965 -8.124928 26.035223 -2.609403 12.528275 -5.7267895 -13.160336 -3.6749086 -8.3257 -21.318419 0.8812968 -3.4049525 6.857718 -3.0264184 11.493556 16.483862 7.3601446 10.480634 11.313507 11.340248 -13.558103 2.0334575 -2.755272 -1.8035791 -8.065464 -3.4596899 -20.883638 4.771274 26.32123 7.2229824 3.1713407 1.7271594 -2.6590462 10.239588 -2.109842 0.93067 0.1291745 -12.8330145 11.145588 -5.033193 1.8202096 -6.361986 12.997734 3.6612234 6.3078957 -13.346718 -4.070166 0.3575313 13.460509 3.9916425 -1.4574165 7.5888376 8.822436 23.891623 -12.842971 3.7445953 10.079721 11.691491 -1.2078079 -1.4117682 -0.9720537 7.350381 -2.9088542 11.119424 12.312293 12.585354 9.513024 -10.645874 -2.7799852 -17.973194 6.819051 3.8085034 0.16133492 5.945993 17.980228 -8.7970295 6.5606394 -17.640562 -2.678641 3.192211 0.7187501 -4.841107 7.1604085 12.985905 16.635176 22.00515 5.7868066 -14.960527 -1.7524409 9.670454 -29.66653 18.174036 23.676441 1.7748747 14.545238 22.604147 -10.968328 -9.950965 10.858701 18.180893 -4.59572 8.121874 6.531733 28.272171 2.3778048 -11.456037 1.1402833 -0.4549426 9.7148 24.616674 -30.984678 -9.146725 23.984703 -17.869743 3.512657 7.861426 0.6620473 -16.492592 4.8572497 -9.256207 9.042577 14.300838 22.95511 29.984032 -3.9939485 -22.060232 4.2621455 -13.069489 -14.148638 14.41606 -1.6637989 16.760303 18.206104 -11.955115 13.152714 9.734399 17.560854 -0.79381543 1.7194011 -5.5329623 -2.4221857 30.706617 10.606586 -21.187878 -23.56779 3.0579352 1.6141789 -11.037264 2.499306 15.396366 10.025823 -3.1621568 0.5108788 10.748187 14.9892845 5.9464273 26.526836 -1.6099738 -3.7256482 -1.3342862 3.4572387 4.868151 12.379748 7.240311 2.156034 -16.635809 -2.388135 8.008438 8.370886 4.9759827 -11.433308 2.8748548 0.25349632 2.5088634 4.648596 -7.6642046 -1.3950269 8.771576 -15.985179 0.8283863 -0.56657535 -12.196131 -2.853069 21.777369 -5.5599995 -8.426851 11.740007 -12.141604 11.196793 -36.075596 3.582426 -12.334261 1.8161404 -12.75354 13.201543 3.1943142 7.8421245 -11.6188755 -11.136485 2.35255 1.9684861 24.356762 -1.1903368 -10.117144 -1.1737709 -0.8423506 -3.870895 6.2948275 -5.7897058 6.9043174 3.7683907 2.5961478 -5.116225 -6.6042953 15.099361 12.854441 -0.9801171 -2.549641 2.125358 2.9737046 -3.9259205 12.492507 -17.728636 -11.419513 -6.46389 3.9223204 -12.201627 -0.75561446 -8.922676 13.256409 -1.4403259 3.3232763 -10.280075 14.836987 -8.566132 -10.1512985 -5.0309386 5.394208 2.9593453 5.8819547 23.730303 -8.409152 -11.90992 13.088084 -6.996182 -8.704459 -2.9098015 -7.4731336 -3.6381428 17.870487 5.8679113 4.8421793 -5.1952195 12.820236 8.602354 18.317955 1.7842813 13.449229 -3.1723475 8.075289 -13.795966 7.4653664 0.29830748 8.610702 11.350864	1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine(1-).
6857402	0.81879914 2.4265754 1.2740484 -3.509005 -5.01776 -5.7764626 -0.23954679 0.50248194 -1.3835608 0.4228432 3.3416495 -4.1941824 0.15099263 0.04709179 -2.106483 -1.6927327 -2.5401144 -1.1073041 -3.8562903 1.5026432 -6.042253 -4.528357 -2.299296 -3.789445 -3.0456095 1.0197169 1.5807785 2.7007225 -0.82376343 -3.582388 -0.8572997 -4.4875245 -0.9386611 2.8708851 3.5850656 2.2023325 -0.8311103 1.804358 -1.2845025 6.099886 -2.2783964 -1.1688741 -0.49379972 -1.0122441 -2.3199515 1.0380105 0.99733377 0.6505862 -2.0220847 2.1743987 5.538287 0.7913333 0.6019875 2.4846563 2.888299 0.9753239 2.8529289 0.07974161 -1.510039 -0.5666494 -0.4919767 -2.5013986 1.4091109 2.7552748 -1.8539888 1.7120275 3.613185 1.2973231 0.56924534 -1.1143161 1.1347734 4.824824 -4.354777 -2.4228425 -3.438996 -1.5904539 -3.3057246 -0.3821434 -0.4145809 3.575892 -2.4519453 -2.5916204 -1.6286366 1.6867067 1.5873015 -3.4038997 -0.5605686 3.5587106 1.9398049 1.3512504 -1.592875 -1.1063652 -1.65849 1.5491669 -2.2863932 3.9115736 0.8849946 0.5678891 -3.240571 0.06514192 2.4505756 -1.4983387 -2.1495137 -2.4119697 -1.2522215 -2.2765355 -2.5748737 -0.24611744 -1.1704825 1.4120772 -1.0032841 -3.957847 -2.466306 0.52715766 2.2292166 -0.40411913 1.5308012 0.9768306 2.1815522 1.7548544 2.3908331 -0.7705225 -2.348936 -0.90432346 0.24512644 -2.7975478 4.5905075 5.6164446 -0.14291622 -0.7706692 4.1931653 -0.21316537 -4.2623315 1.1972828 2.5347483 0.66261846 -0.09911205 -0.3652686 5.987996 -1.1265697 -1.5710812 -0.632845 -0.90602607 3.4087698 4.1846914 -4.7538733 -0.005524561 1.2170913 0.94370675 -0.0892168 -1.3116659 -0.11282724 -4.9247804 -0.115500845 2.0563774 -0.6231008 2.8990588 0.9422991 1.5487505 -0.72109884 -3.113884 1.5927876 0.38500607 -4.3346577 -0.37673146 -3.7059286 3.9169304 1.4455969 -2.284859 1.2092952 -1.2274303 3.843524 0.2786022 0.7697384 -0.73755175 -1.8075652 3.5142975 4.098882 -1.7397465 -6.195309 3.1670268 -0.098505855 -3.147241 1.9289306 0.81053406 -0.8886038 -2.616677 2.1006815 1.8105687 3.1423314 3.5368176 4.8344364 1.6136148 -1.8979595 -1.294258 -0.36332524 2.239707 1.562776 -0.4086668 -1.6229142 -2.4864523 1.367531 1.68906 3.1919715 -0.32353607 -0.6788765 2.4004927 0.8101672 2.7095585 1.5649621 0.8619431 -2.1339164 -1.2368346 1.3605897 1.5919507 1.4382212 -3.0489516 -0.5977102 1.3360288 0.9401767 -0.17137295 0.08234561 -2.1350186 1.0571412 -5.138302 -0.62351227 -0.16909957 1.0051382 -3.344627 2.147768 0.709692 3.713645 -2.604782 -1.2035165 3.2815192 -1.6591454 1.880459 -1.5105449 -0.47527114 -0.2794453 0.92027175 1.3040389 -0.06816326 -0.8255566 2.4659228 -1.4173691 -1.0924007 1.543894 -2.0970511 -0.22267723 3.3365932 1.9234954 -1.1058378 2.8360283 -1.5070415 -0.10062963 2.170758 -1.2690282 1.3559831 0.94060725 1.3423989 -1.737473 0.028630242 0.5162689 -0.65455705 2.3401337 1.224089 0.44542256 3.236717 -2.6481142 0.41065097 -0.51797783 1.1906416 3.5896077 4.7092366 0.30340937 2.652336 -0.7289102 -2.312465 -1.4034523 -2.3395247 -0.14210196 -2.2689443 0.89598 4.0373454 -0.20798288 -0.6828725 0.3328349 1.7674724 0.12811124 6.624843 0.9210787 3.5886157 -5.29136 -2.1904268 -4.1711373 -3.1105912 0.01909858 3.4302392 0.7866619	(2R,3S)-3-isopropylmalate(2-) is a 3-isopropylmalate(2-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2R,3S)-3-isopropylmalic acid.
14525327	5.3869476 4.0029945 -0.29879597 -4.6070986 -8.303319 -6.0235786 -3.784204 0.49350888 3.322245 11.45761 9.140136 -10.510712 -3.981893 14.385795 4.5497837 0.11770786 16.316868 -4.6550617 -13.434706 4.4254465 -7.8397746 -16.349676 -7.370042 -2.9049187 -11.782832 4.304511 2.3962936 20.427973 -2.1227999 -9.4519825 2.097161 2.3087046 -2.1661344 10.354546 13.493593 2.2202604 -0.898195 5.714245 -9.941326 2.1790924 -6.6643167 2.9192882 14.718254 -5.280726 -6.0986466 -2.296478 3.5511758 0.020443738 -1.227143 7.510653 7.2929473 -5.2918735 8.795612 -0.364703 4.9303017 11.842936 2.0963283 8.782956 -1.0546637 -3.5891929 10.669696 -12.779485 -0.13275407 16.98017 -4.6397843 -6.3200965 6.2958436 5.6905217 1.6534525 -5.2674246 -7.789468 4.1091404 -12.834013 1.1472865 5.2130723 -3.8183117 -2.4110463 10.322106 4.9944105 4.8718376 -3.8968234 0.3325805 -0.6994722 9.661019 4.016415 -7.8585043 7.417391 -4.595294 14.095284 -3.1194582 3.8962975 -3.5686781 -1.6913235 1.5687827 -0.3954509 8.97854 1.416275 7.9694 -6.3194556 -2.3589113 2.3050485 -8.717534 -7.078595 0.86485183 6.499031 6.213992 -11.210487 -4.7891445 -2.5535624 11.656733 -12.563837 2.9483464 0.97791183 -3.2324364 6.29296 -6.430376 -1.7982365 -1.1225932 8.153008 11.796331 5.41894 4.796283 -4.0549498 -1.0765842 7.703563 -14.8932295 11.083583 6.827896 -7.091007 11.745326 4.635734 0.90775645 -11.422384 1.6839881 11.186815 3.1170068 3.23792 4.6807356 13.452412 7.703301 -11.647498 -0.95054156 1.578772 6.204905 5.950885 -12.950435 -8.84664 5.6816983 -8.129798 0.36845964 -4.7132463 -6.3615146 -12.327321 6.8701677 5.8293023 -2.004605 4.9302998 7.492947 11.159474 -4.804867 -5.1534514 3.584453 -6.5530715 -7.0516777 -14.40988 1.3486137 12.613994 4.2563515 -8.235089 -5.213892 2.5384252 10.696942 -0.05728828 1.6488135 -3.5035903 -6.0941315 2.0307374 13.023481 -5.0423717 -0.97740936 -1.9998237 3.8190005 -8.601859 -0.047015443 6.8612514 1.0433444 -6.3848963 3.0810163 5.0201178 5.079464 8.246008 7.6926203 4.636346 -8.233568 8.043925 3.6210022 7.330439 -1.4951628 2.4814749 4.520459 3.5695465 1.9831846 7.399441 10.516096 2.6844928 4.504739 6.159111 -2.0771608 5.487483 6.512745 3.9611526 0.12611455 -10.029045 -7.6334963 1.1592227 3.7957547 -0.773797 0.38069254 3.105918 1.2725593 5.853757 -7.479057 -4.6216044 0.7713436 -3.0608537 -11.703963 -5.36418 4.704693 1.26334 8.814758 0.87794775 3.0504093 2.9589968 -4.0754848 3.7979393 1.8969027 6.3712134 -0.31068072 -2.5204601 -13.014855 -6.634458 3.1373706 -4.335726 1.4139993 -4.0135903 0.96096265 -2.7257724 5.2229156 -5.4888973 -6.573969 3.2842805 4.6311545 -3.5579321 4.7519474 -1.1916316 9.914493 5.800972 -4.2431045 0.90176785 4.2696276 -8.182414 2.848223 -5.9607325 0.4281056 -2.2183197 -4.060148 5.706028 -1.3348705 7.2222524 -4.7488923 1.6093043 -3.7270162 -4.784049 9.852439 11.326909 -0.80088353 -3.8879561 2.8839633 -1.5560058 -6.5610437 -13.734665 -1.6580343 -2.0496511 0.85275793 2.860523 -7.4300265 -14.745438 -0.7467691 13.050774 6.352976 8.680651 -1.1183928 20.28644 0.66407925 -7.666202 -19.062296 1.3804964 -0.052248627 4.6727643 7.315288	Mogrol is a tetracyclic triterpenoid that is cucurbitadienol in which the side-chain double bond (position 24-25) has undergone formal oxidation to introduce hydroxy groups at positions 24 and 25 (the 24R stereoisomer). It is a biometabolite of mogrosides found in Siraitia grosvenorii. It has a role as an antineoplastic agent. It is a tetracyclic triterpenoid and a hydroxy seco-steroid. It derives from a cucurbitadienol.
5363240	2.0317068 2.1014826 0.74023086 -2.8500912 -0.35983676 -0.79705775 -2.487546 1.0039887 -4.7534337 3.1497557 4.61657 -4.631759 2.2264092 1.3995464 0.070626155 -2.0046053 0.6954453 0.95749456 -4.660542 0.2028692 -2.5015192 -1.3317548 0.5084199 -4.141885 -2.3167992 1.4604878 0.5100755 5.4467626 -2.7858567 -3.4450648 0.3245054 -2.3523958 -2.5623753 2.6094484 5.0413184 3.0688736 -0.83383226 2.9462578 -0.8982059 2.592652 0.96237415 -3.6591127 -0.5450455 -1.7326579 -3.9852858 0.7441613 0.23516548 1.0021199 0.6872751 2.4929833 2.5703049 1.6026402 2.3103406 2.637562 0.5918655 -2.4468892 0.8565446 -0.5864636 -0.008000374 -2.196852 -0.7762323 -5.1292186 1.2507894 6.5877595 1.9353731 1.09474 1.0387889 -1.1046593 1.7135314 -2.3413649 0.3999343 -0.91933644 -3.6019003 0.49674225 -0.45785582 1.3768082 -1.0916054 4.2757516 1.6103595 0.6791539 -1.8916235 1.7088506 0.97200936 4.7499704 0.65801966 -0.92463636 1.1857554 -0.6397106 6.2715793 -2.9505074 1.2441567 1.7485555 2.3804016 -1.5712869 -0.2563184 1.9025296 -0.19711587 1.3120195 1.8225398 1.8380227 1.3544258 1.1014372 -2.0179079 -0.11205136 -3.0667877 2.7249024 -0.21849029 0.80247873 0.24111196 3.6592684 -2.5518577 -0.5611909 -5.1449604 -2.198604 -0.9017974 0.83625364 -1.9319085 3.296208 3.1100461 3.8597782 5.048865 1.0908391 0.6367328 0.77571124 2.079588 -6.73967 3.939749 5.597603 -1.0491219 3.41869 5.765809 -2.651929 -3.4615827 1.8671268 2.6242132 -1.3600405 0.75637895 1.2398516 5.740047 1.1557367 -2.3941648 0.39948758 -0.43958473 1.7388531 3.0781589 -6.732412 -1.3806496 3.0059628 -3.212805 0.5295398 -1.7057154 -0.9219303 -5.405792 2.6264803 -0.04418976 -0.85053873 0.31031427 3.9428005 5.486346 -1.142546 -4.1823673 2.0840285 -1.192291 -3.5491748 2.840085 0.30411008 1.4309103 3.9030228 -2.1440647 2.1672885 1.141813 5.5714946 -1.4065917 2.0545862 -1.5645443 0.056510225 5.177566 2.7953236 -3.9352074 -4.9964857 0.6617962 1.544605 -1.6467974 0.7381972 3.7972884 1.4357169 -1.3877509 0.35765958 1.7492903 3.4743729 -0.13777447 5.8721914 -0.61640364 -1.4587598 1.7923092 0.90409 1.6443961 1.6773669 2.0408366 1.5242704 0.3311703 0.5859075 1.1794058 1.0884296 0.46524125 -1.2953048 0.30775052 -1.7376877 1.2811455 -0.015389383 -1.8697383 -0.1399411 2.0395977 -3.3942642 0.519781 -0.3916632 -0.0128603205 -1.9065425 2.5416465 -1.5766672 -1.9636935 2.9262247 -2.421934 2.0528462 -7.2531123 1.7648232 -3.3828244 -0.388463 -2.0740418 2.046679 2.0541234 0.44000268 -0.37870008 -2.8646119 2.5406537 -0.09229272 4.020786 -1.4277998 -2.2258036 -2.1414275 -1.7894088 0.51716757 2.4244375 -0.89047825 0.90243936 1.9392985 -0.34153587 -0.6115442 -2.3762515 3.2597632 2.705454 0.31761593 0.15921627 1.234591 1.3843213 -2.2977343 3.2479522 -0.46964398 -2.970837 -1.3205748 2.0492418 -1.0033684 -2.7245045 -1.8809752 2.5578055 2.2583735 2.4838831 -1.6729299 3.7936325 -0.50307393 -0.8290321 -3.0132565 -0.24275148 0.49527028 0.75500655 3.0469532 0.10976586 1.3792756 3.6978526 -1.8910422 -3.4337766 1.9727566 -1.6791238 1.6684957 3.9737766 2.7672513 -0.009580523 -2.2328525 2.856229 3.1410167 3.2194905 2.0238202 3.122146 -2.3251185 0.6783261 -3.195319 0.33719513 1.3377707 -0.3148624 1.3763744	(4E)-7-methyldec-4-ene is an alkene that is (4E)-dec-4-ene with a methyl group at position 7. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
24893138	1.7782946 7.1546054 -1.348366 0.6012235 -1.795829 -7.8975043 -6.657047 -1.1240895 1.2450598 4.6569996 2.3272164 -3.481044 -1.7985027 7.238488 1.7697904 3.0731878 6.170895 0.22984803 -8.5714445 5.595625 -3.2705364 -4.3039794 -4.1135435 -3.5132546 -3.6003096 2.5805318 0.2988897 6.89726 -0.69011813 -4.514491 0.070295826 -2.4771173 0.92894506 5.2742434 6.250779 -1.6159661 -0.89404845 4.986788 -4.425146 -1.8395455 -5.712268 3.16494 4.8785524 -1.3045427 -1.9144638 -4.381553 2.0839696 0.5685549 -0.46395138 4.663648 5.0716763 -5.0972447 5.5001993 -0.4427581 1.7973175 0.10642053 -3.0864196 1.7731231 -4.554702 -0.04475947 3.5004733 -2.34874 -2.8161216 9.32281 -1.8753705 -3.229529 -0.4932782 3.2358856 -0.7099171 -3.6189244 -3.6063385 3.9654095 -3.765995 0.21510571 3.6229136 -3.5546055 -6.161243 8.363902 4.5766354 5.957407 1.4041655 -2.603329 0.56256074 5.261999 -1.5721744 -4.8600388 5.3142834 -2.5256877 8.432225 -3.6756647 1.5547559 -1.4546462 -0.8670805 1.4049971 -2.869749 4.436529 -0.4608489 0.96012753 -3.6949067 -3.797759 0.2895279 -4.6557903 -8.394994 0.73247653 7.8743567 3.136488 -0.29890376 -6.105657 -3.378238 5.642192 -2.1817362 -1.5475428 2.0905895 -2.115226 10.448904 -6.2130957 1.5704267 3.1258597 4.7315445 3.945854 2.158718 0.74888486 -7.014003 -1.4800042 9.223286 -10.904117 8.873888 3.946724 -2.297235 7.06623 3.7050035 0.018051498 -8.908964 5.2589903 11.953842 3.133266 3.3206658 -1.2559886 3.892842 8.265171 -3.5198717 0.7041915 1.5388618 1.0648725 8.369142 -1.9397237 -4.7522464 6.2865067 -5.2208323 3.58831 5.072533 -0.027298063 -10.055681 -0.050012216 0.48864758 0.05087364 8.014288 2.972124 6.000471 -5.650832 -8.12166 -0.5898571 -7.031537 -1.3138393 -2.7139025 -2.5833237 13.733106 5.3933635 -8.177723 -2.924168 -0.07315467 2.666563 5.9320755 0.60800636 0.3804978 -1.3273559 3.1193478 7.37176 -2.933714 3.9374106 -0.8691571 2.4841464 -7.321112 -2.3814752 4.600916 -3.7748294 -2.252404 -0.055896044 0.8797682 1.2757826 7.274206 2.9172409 0.44387576 -0.72585547 -0.7153826 2.6723144 5.0512695 0.65663975 1.1841426 3.3530982 5.4099393 -4.7484417 3.5785177 5.0338826 6.0732 3.039503 2.5169678 -2.780823 2.421815 4.852133 2.0946794 1.8719743 -1.4158468 -2.824654 1.7794113 3.3647218 0.46674028 -1.0734543 -1.0192565 -3.9417067 3.359887 -10.241821 -1.9416401 -0.39241832 -6.285934 -6.558736 -2.5369565 -2.0455265 2.0510406 0.62645185 4.817129 3.4574013 3.9020529 1.4853945 -1.0298404 1.0779773 2.94357 2.5047288 -3.1269588 -3.3375134 -1.739401 -5.782091 -4.6922116 2.30307 -1.0559115 -2.426086 1.2397779 1.4322087 -1.915923 -2.1567497 5.2404957 4.1631503 -2.315074 1.1483625 1.1401143 4.3640037 2.806781 -6.88455 -3.173009 -0.15906852 -3.232355 -0.28152022 -4.9687634 -0.4496218 -5.487527 -2.917298 0.0529539 -2.0024257 4.17517 2.2072587 1.0849155 -3.107507 -1.8362008 5.812223 9.11077 -0.15154076 1.2802137 -0.37171352 -1.5797989 -2.9819608 -5.864925 -6.450518 -3.4728653 3.3331733 2.7540348 -6.1823015 -3.1824236 -2.0047262 6.060156 0.89314353 0.31708232 -3.304147 13.504537 -1.5249851 1.0729327 -8.194513 2.549563 -3.630112 3.3439763 5.070577	Norajmaline is an organonitrogen heterocyclic compound that is ajmaline which is lacking the methyl substituent attached to the nitrogen of the dihydroindole moiety. It is a tertiary amino compound, a secondary amino compound, a secondary alcohol, an indole alkaloid, a bridged compound, an organonitrogen heterocyclic compound and a hemiaminal. It derives from an ajmaline. It is a conjugate base of a norajmaline(1+).
71581003	-3.7591865 47.535625 15.180216 -21.534386 -4.2501783 -99.45443 2.9036186 13.025482 48.007416 37.76599 16.304323 -36.68215 -28.262724 46.364048 34.614258 -32.206055 36.8312 -32.598877 -141.9174 41.897648 -26.55574 -75.45095 -62.137173 -44.800533 -56.365604 7.584326 14.585574 69.8275 -7.351892 -39.20509 5.0762587 -5.567579 19.908304 45.618004 105.33774 7.9835815 -21.955538 59.99612 8.824193 -4.4143248 -39.07966 9.221695 -14.055965 -16.709774 -36.134438 10.311122 -3.0468674 34.615986 -6.6669927 102.5925 53.228764 -25.513924 65.60377 28.37219 83.41067 -8.739123 -26.696632 32.353596 -26.346663 -29.531528 29.42588 -50.617653 5.838417 58.159122 -35.023293 5.5238056 23.415892 8.623847 19.896364 -34.668324 14.284901 33.18769 -72.29833 31.316263 -4.7256684 -24.74756 -93.7868 61.751125 4.0932546 -0.28637505 -52.056587 -31.166891 -29.300793 20.917572 25.376507 -6.51098 48.454544 8.097218 53.49649 -25.233932 -7.5983977 5.772427 23.47531 12.978682 -9.357443 -27.037569 55.564236 12.329801 15.89589 -19.285446 54.105396 -0.6608161 -80.27808 -13.325327 26.602238 32.08093 -1.6467705 0.90569556 24.873365 35.470146 -43.265644 34.498596 -8.049104 -13.569945 60.252136 -50.036663 -34.836075 26.868416 62.705826 64.081276 69.548805 20.850433 -40.266327 -2.9695342 32.680958 -129.89432 95.29365 57.913097 -59.94686 59.55929 15.522426 9.648389 -75.421646 88.55471 121.98999 15.977631 28.391336 -5.1884303 110.0183 84.93779 -57.118862 1.153635 13.4037285 36.204903 117.4647 -90.023605 -41.385994 85.35878 -94.55193 19.071762 32.64457 19.272383 -83.037865 30.199438 6.1199865 28.43585 99.35536 81.09307 128.56139 -35.332085 -115.96975 15.202351 -50.523323 -22.547298 35.8714 -15.536536 136.34583 57.74516 -66.0315 4.7467723 48.891678 77.196724 34.5194 -5.44075 -30.363588 -5.963957 88.67114 73.38388 -23.104195 -20.532475 -50.234913 13.286004 -61.618374 -3.6114254 30.017393 -9.231451 7.1057205 -37.86451 16.665081 -1.7168397 28.831524 59.164055 22.214209 19.67642 5.042424 40.479557 25.337952 2.7488594 10.333329 22.4102 0.037258588 -5.2929516 41.219112 75.63193 27.293076 -8.838042 -8.914541 -5.9862933 6.8567877 44.86107 -6.7234745 -2.6721358 -36.860035 -41.92893 -15.2225685 29.693655 -1.7267112 2.422189 47.607876 -34.39047 -16.657969 11.9693575 -16.821983 54.78851 -49.97575 -32.262905 -54.458218 18.813053 23.360352 26.33876 5.909166 21.802715 2.8976274 -7.8515944 -3.5495374 8.820805 65.70637 -19.894718 -74.81787 -48.104115 -18.833633 2.871494 0.04184729 -20.635815 35.75583 20.259762 3.6722777 -34.641075 -17.71582 12.4224825 21.813595 11.126445 -25.857388 25.96944 37.366127 33.184914 10.228945 -86.5916 -39.37086 11.288695 -39.421875 -55.977562 1.899858 -5.733755 15.907748 -5.327672 43.30504 30.660868 53.310295 -16.412825 -7.4101486 -0.1360904 17.536947 3.7568285 74.90169 85.11818 -8.533035 -34.736984 42.969353 28.51737 -16.154888 4.9357677 -14.612003 -4.967602 61.35848 -45.992218 -28.158314 -27.199574 79.901855 31.71237 38.29554 -17.053038 89.90451 -0.24168462 22.216284 -77.09101 -8.559047 -3.6383882 44.31298 23.644135	3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol is a polyprenyl phospho polysaccharide that consists of the polysaccharide 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(3-).
101608815	3.049146 7.83805 -0.29065138 -2.105184 -2.1220918 -14.516194 -4.15861 -0.7080935 6.064268 5.578862 5.478194 -7.607759 -5.410804 12.62442 4.758373 0.9899015 10.860722 -3.6988401 -17.092419 10.544512 -7.0902195 -10.979107 -7.9205785 -5.9984555 -7.6151733 3.0457242 0.95161456 14.175364 0.5687631 -4.14372 1.9095359 1.9115008 3.7518442 8.632999 13.543166 0.4698618 -1.4747653 6.7181993 -0.43769866 -0.13505185 -9.895574 4.0886397 5.5184116 -2.3199804 0.44458172 -3.2695994 4.316257 -1.2738247 -1.9232049 12.709582 7.0691276 -3.3182285 6.6275716 0.57198477 6.734055 6.4403453 -4.0566435 6.3741746 -3.6093721 0.0839424 3.1815765 -6.9490004 -3.306088 8.0557375 -5.29328 -1.6236928 2.4922047 5.5880523 0.5069874 -3.7729936 -1.7591535 3.8648083 -5.3099475 1.1410236 2.8250415 -8.937644 -11.161128 13.670846 5.720906 6.262974 -4.779163 -7.528547 -3.1577585 6.0166883 4.2600393 -7.31131 4.6550565 -2.6884556 12.202272 -5.5460467 2.5395253 -5.5015173 -4.063193 3.5693963 -1.3313477 1.2111263 2.1318924 1.8311076 -4.1352987 -3.2582648 4.741433 -10.159606 -13.712463 -0.3737988 10.946346 4.961772 -6.6222725 -6.0276117 -3.0525985 5.4257245 -8.464184 2.9022412 6.104004 -1.4839044 12.8216305 -10.703776 -0.7481588 2.403709 8.426839 9.749088 6.117384 3.1410823 -8.18743 -5.163005 10.014419 -15.57838 13.715838 7.409647 -10.822943 8.306023 1.5612209 3.4848561 -13.505209 7.2453895 17.59308 6.4312725 5.848868 -0.5886054 11.5102625 11.527937 -8.022087 -0.83579457 2.4124322 5.9196954 11.082708 -6.9201326 -7.5008817 9.030076 -9.121569 2.9682994 4.6793294 -0.99869394 -10.637867 2.8803172 1.8472755 2.6557543 13.139207 4.6593766 10.145684 -7.3260193 -13.495118 1.6883641 -7.8206635 -3.0432045 -3.426928 -4.5162435 21.071857 5.527124 -6.649087 -4.147667 1.021862 5.559573 7.0591927 -1.1374118 -2.4610715 -1.0052255 4.8214736 9.812872 -4.5464535 3.9299462 -3.1980133 3.1418273 -12.604504 -1.391197 5.74403 -3.096536 -0.79363334 -4.303204 1.6332524 2.1012466 9.72743 4.7417316 5.4191637 -1.0709689 -1.5904815 4.2555137 6.227841 -0.7029991 1.7865946 2.1497428 4.4833717 -2.3156996 6.5739098 10.229796 5.75848 3.558884 0.2534484 0.733825 2.2778525 8.265139 -0.10540288 0.78410286 -6.272946 -4.7749386 2.6347432 5.848035 -0.9906392 -2.6789165 0.99668884 -2.9456859 3.90986 -8.273542 -4.99052 3.3103154 -1.3414668 -9.002766 -3.0786371 0.07893869 1.9138836 2.8993475 0.6851971 2.782357 4.853345 0.86877793 -1.9440458 3.215502 4.924514 1.4148172 -5.280809 -6.980475 -5.873292 -6.0076714 -5.891195 2.0600984 -0.5875287 -1.2676345 2.1690922 1.2793638 -2.9089804 -3.7285109 3.311874 4.673568 -2.8391843 5.4982767 1.4523087 8.868826 4.9850664 -11.207064 -1.0057275 1.3896861 -8.322948 -1.922991 -2.9393365 1.1075394 -7.127839 -4.9586177 3.0019627 0.111804925 7.045724 1.7345622 0.009848148 -1.319222 -1.5948181 8.917776 14.187701 2.8380265 -0.6431266 -2.3807108 0.22980049 -2.699179 -8.942611 -7.6598864 -0.08343157 2.1416292 4.431585 -10.450779 -8.08781 -4.151741 13.031165 4.3502345 2.4950535 -4.3492827 16.705545 -1.2572931 0.054707468 -13.274225 1.5394167 -6.106819 5.5676575 6.471011	4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 4-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, a steroid glucosiduronic acid and a 4-hydroxy steroid. It derives from a 4-hydroxy-17beta-estradiol. It is a conjugate acid of a 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).
135413636	-0.7537348 5.2009435 -2.6715262 -2.0412045 0.0067643076 -2.7430475 -4.9378324 3.218138 -0.72487843 1.1926081 2.6808538 -3.516548 1.3162391 8.459252 2.2977774 -2.2201972 1.1481698 0.67735225 -6.6492367 3.1110654 -3.038902 -0.75615317 -0.6256747 -3.4691453 -1.5141528 -1.5140508 -1.0730886 3.608509 -1.4806325 -3.2836494 -0.85479647 0.73818445 2.4033089 3.689658 1.4401294 4.295678 1.6996635 0.8926063 0.0058532134 -1.1973126 0.3704643 2.061769 1.4566095 -1.9977828 -2.4335139 -1.4062747 5.3809085 -1.9636953 0.26659796 0.66763484 4.5747423 -1.1446401 1.4057741 2.6782477 -1.5401195 -1.7817652 -0.24506924 -3.9751341 -3.9270592 0.46191782 -1.1749895 0.014956832 -0.14458683 1.6311882 -1.6972837 1.2803897 -2.3119936 1.9507442 -1.9808607 2.533902 0.24251845 1.2825392 -2.6444447 -1.5338695 -1.7379254 0.19917268 -2.8153737 4.4084167 4.4052544 4.9157367 1.1201369 -2.6115346 3.9071474 1.6623907 -3.2161782 0.38792986 2.393146 -0.9536407 4.588079 -3.3780167 -3.3811045 -4.4168143 0.8431719 0.18155842 0.020135459 1.5123054 -0.22628912 -0.4825379 -3.3086624 0.95582634 -2.796974 -3.1846087 -3.5150082 -1.8044772 3.734803 0.011597335 1.2616696 -1.8164562 -0.10469549 1.4728283 -1.8830346 -2.604223 -3.5370405 -4.089755 4.518034 -2.9352345 2.7242148 1.1263083 1.3513252 4.810743 1.3334907 -0.7665294 -5.2538853 -1.8842871 6.100332 -3.3471293 5.1561203 1.6382254 0.896513 1.385015 4.1585855 0.36025903 -6.213021 1.3886504 6.3218327 1.7147683 -0.34534067 -3.0622382 1.9243505 5.885021 -0.53311425 -1.1477045 -1.3423368 3.902934 6.4218073 -2.8897157 -1.5424994 2.1396213 -5.068748 0.618391 6.0030475 -2.6013277 -10.398397 0.9744263 -1.4704602 -2.094289 2.4091644 0.13323194 0.33276364 -7.430146 -0.16429041 0.22541098 -5.386466 -1.160542 2.9959266 -3.472386 6.919577 2.6880538 -0.3562212 -1.4803318 -0.600366 -3.1379294 5.1079745 -1.4915348 2.9933987 -2.6935651 3.004214 0.17185104 -1.3552935 2.0020258 4.0867276 -0.6815785 -1.7214496 -0.99997157 3.0975025 -0.98775434 -4.5894084 3.7081196 -1.421201 -1.5256808 6.550083 -0.7025834 -1.087579 -3.470486 -3.3079503 -1.6822766 0.4455481 -1.455779 -0.7968551 -1.0548478 1.7910773 -6.490254 0.9977503 2.0926878 -0.10233016 3.4440696 1.1622488 -2.4306393 5.7355776 2.2307026 0.9121423 6.875733 3.0461695 4.9970365 4.647732 2.2422898 -0.49105266 3.7815993 -2.1184816 -1.7558742 0.5301206 -8.929446 -4.3082037 -2.3814883 -6.1679635 -1.0154893 6.5693226 -5.047866 1.8863682 -4.1261435 -0.5807863 5.973178 2.1784918 -2.1738691 -1.4087934 0.48160344 -1.4727656 0.3802789 3.0264156 -0.33943382 0.5242677 -5.2654576 -4.4297786 -0.18137151 -0.9739397 -2.1262996 4.8876247 0.111292355 -2.1094959 0.92529625 1.4714079 2.9953086 3.4299984 -1.0123204 -2.8824334 0.7498799 3.3597481 -3.6907308 0.46477166 -4.8667245 -0.9611077 -1.8603518 -6.2555 4.034342 -5.280446 -0.20662242 -1.9860237 0.35244662 -0.3418868 3.3082285 1.7076972 0.33880752 1.332398 5.412855 6.390796 -3.7448542 3.0227087 2.3858547 0.18800396 -1.8627679 -3.66482 -4.668651 -2.1809843 5.0900655 2.1018555 -1.8179661 2.176676 -0.2276952 3.0182106 -1.1135454 0.5898883 1.1926758 4.1664963 -2.1671636 1.3835597 -2.631479 1.1587771 2.0642872 -0.95035625 2.1334329	Metamitron-desamino is a member of the class of 1,2,4-triazines that is metamitron in which the amino group has been replaced by a hydrogen atom. It is a metabolite of metamitron. It has a role as a marine xenobiotic metabolite. It derives from a metamitron.
8129	0.84425753 1.4291855 1.3898556 -2.1836905 0.91142046 -0.7199966 -1.1441131 1.3873557 -2.3564599 1.7942381 2.2182891 -3.3062398 -0.097834915 -0.42394695 -0.5372962 -1.5445539 -0.32667515 0.9515154 -3.0203807 -0.076994605 -2.0605214 -1.4854316 0.06373507 -4.150125 -0.59354585 2.034108 -0.022593029 2.5342824 -1.8145468 -2.2544162 0.59030837 -1.7013186 -0.70399404 1.9233522 2.5951705 1.7600249 -1.8840092 4.5756736 -0.7955071 2.0693884 -1.1082965 -3.0157843 0.19641101 -0.6908684 -2.8593278 0.48061484 -0.4025584 1.2573487 0.70998037 2.7071226 1.5457902 1.034321 1.6862327 1.5772386 0.6855931 -2.2036796 1.0548284 -0.6585473 0.03181559 -1.3910055 -1.0017186 -3.4056547 1.0134273 4.1310997 2.2225056 -0.039247848 -0.4252724 -1.0148511 0.47838593 -0.74918103 -0.3249852 -1.0960498 -1.5216588 1.6037347 -0.58421075 -0.11725512 0.17884542 2.793892 0.15448764 -0.41524494 -1.7049673 -0.45800388 -0.014299825 2.138544 0.6876575 0.22562893 1.3311324 0.64963436 4.2320156 -1.8777115 0.81268793 2.0585546 1.6216755 -0.80389977 0.47676432 -0.12209156 0.3929444 0.41959575 2.0146563 2.286693 1.5204735 1.63252 -1.8434845 0.22347942 -2.6068296 2.1246698 1.0665054 1.3641394 0.9607297 2.8211148 -1.8844573 1.5254545 -2.364754 -1.4131039 0.75197816 -0.6585191 -0.5101228 1.6099489 1.7378681 3.115881 3.7561374 1.6225762 -2.5568304 -0.13841201 0.8222274 -4.0902205 2.3691034 2.8935146 0.28000987 2.0799885 3.571244 -2.155787 -2.0080266 1.8296156 2.4256942 -0.03852264 1.6956948 0.9958295 4.834813 0.58128875 -2.9648614 0.8111081 -0.08237532 1.378876 3.6107728 -4.3854613 -2.2044628 3.6659803 -2.5621464 1.4363241 1.2293823 -0.04192303 -2.3233473 1.2671821 -1.8098472 1.2137623 2.2497528 3.3440526 5.040638 -0.30599695 -3.3897777 0.29473862 -2.3238654 -2.4576616 2.6770616 0.51268417 2.485672 2.887172 -1.6909095 2.5761192 1.9023136 3.4577594 -0.25534254 0.4341877 -1.2356408 -0.030214205 4.3303256 2.293804 -3.8329291 -4.2985115 -0.25848493 0.31053248 -1.7127178 0.64297295 2.2786522 1.0307038 3.8139522e-05 0.23442946 1.3655083 2.2196057 0.5605868 4.189627 -1.0706757 0.84123945 0.07673547 0.9253047 0.44232705 2.0188127 1.5723633 0.8365239 -1.593415 -0.64326996 1.3215234 2.1162643 0.4641497 -2.0377822 -0.1107129 -0.13057683 -0.29966456 0.69423425 -1.467569 -0.2749155 1.5804974 -3.116819 -0.043539017 -0.30022037 -2.3554246 -0.45370418 2.4348075 -1.6481924 -1.4643766 1.6605154 -1.6686621 2.1730738 -5.486169 0.3778491 -1.7883143 0.24736744 -1.5673577 1.3568133 0.053732857 0.33818716 -1.3952951 -1.2372569 -0.04478979 0.18070331 3.4318712 0.30256256 -1.5543579 0.47406197 -0.39950645 -1.144285 1.3754196 -0.55809605 1.625189 1.3001165 1.2366085 -0.73795205 -1.4816321 2.0678296 2.1103673 -0.3377064 -0.2902767 0.6858979 1.2076058 -1.5674856 1.802422 -2.373994 -2.7069645 -1.5923334 0.36712897 -1.8670511 -0.87849927 -1.4582177 2.2454395 0.21621288 1.0471427 -2.1716464 2.8645396 -0.5410309 -1.2525485 -1.5965828 0.4991229 0.58000386 0.9023731 3.4636106 -0.96265996 -1.362745 2.583725 -1.1642172 -1.8110374 -0.54116124 -0.9280922 -0.80915546 3.401475 0.6018737 0.61523366 -0.5712448 2.325047 2.2826636 2.4297452 1.0264704 2.4574223 -0.42816827 1.2954524 -3.3140895 1.2674357 0.03279051 1.333887 2.1010568	1-heptanol is an alkyl alcohol that is heptane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Capillipedium parviflorum. It has a role as a plant metabolite, a fragrance and a flavouring agent. It is a primary alcohol, an alkyl alcohol and a volatile organic compound. It derives from a hydride of a heptane.
10198594	0.80643654 5.6472116 -2.3154938 0.43466973 -2.8962252 -6.1045017 -4.7034264 -0.5881655 -0.3155827 4.6159925 4.0255103 -2.7550979 1.7235419 6.9401145 2.0086942 -1.2386271 4.4484158 -0.50460327 -10.237541 5.3333077 -1.8280663 -5.5567584 -4.393213 -2.7742944 -6.5277658 1.1914623 2.9754875 7.3817544 0.32867634 -2.9138396 1.0689633 -2.681849 0.2649334 4.56679 9.713769 1.1604513 1.0263125 1.1373652 -0.124354795 -1.9274637 -0.42192164 0.9091094 1.5090795 0.16827026 -1.4396361 -3.9429717 0.5207697 -1.6592915 0.46562555 3.084741 6.1826754 -0.74620634 4.2814646 1.0537018 1.3904036 0.20946246 -3.5920463 0.06837439 0.24511535 -1.6453658 0.8847481 -2.6087031 -2.6585708 5.6982293 -0.22779743 -0.15948106 3.908923 4.020186 2.5699632 -4.731794 1.7694637 1.7971557 -3.049 0.17439213 1.6127423 -2.451987 -6.95041 8.288186 2.536101 2.7138588 -2.4382923 -0.50143653 2.349907 4.7226114 1.7778322 -3.4689655 -0.035478875 -3.6761272 8.135342 -4.3586965 0.91119564 0.21036606 2.8099012 0.15232787 -3.675188 0.15868956 0.6909887 0.67558277 -0.94101274 -1.4984894 3.3830936 -4.4063234 -5.693993 -0.38798007 4.225537 3.6147263 -0.4629736 -0.8707534 -0.07417166 1.4567456 -2.8873365 -0.012596086 -3.1352558 -3.3034565 3.2865562 -2.005523 -4.1342435 2.0293267 4.273292 3.5391922 3.270362 -0.3713426 -0.59216404 -1.2006938 5.0191765 -10.242476 7.627947 3.4361286 -4.1972423 4.104324 3.3936043 -0.25789168 -5.069002 3.2822037 7.757681 -0.34628195 2.85814 0.704382 3.6569138 5.321598 1.3592445 0.4294747 0.98540074 3.8649373 6.4319754 -5.307558 -1.9882481 4.8711605 -4.7115016 -2.7168071 0.012325764 -1.7831073 -7.363178 3.678575 0.73433346 -2.089146 2.9095795 3.8659902 4.020886 -4.352237 -5.8466945 3.84914 -0.7008058 -1.8662566 3.2363787 -0.5953251 7.9941473 5.820667 -4.38006 -2.0021095 -1.6791227 5.6682067 3.0651774 0.61613685 -2.026141 -0.37356758 3.9463854 3.0194387 0.8302275 2.4406173 -1.5694544 1.9116852 -7.2880273 -3.5460165 1.8701264 -1.3597406 -3.439397 -2.5266738 2.7499835 1.0805372 1.8975062 3.9250154 1.6389415 -0.20077258 1.8587344 3.4199731 5.352886 -1.5628917 2.9638371 3.5769587 2.5929513 -1.7300146 0.5445947 3.8180752 1.720602 -0.8793742 0.48361927 -5.653192 2.462286 -0.3563686 1.5012252 0.6218668 2.3313599 -4.6709914 0.8221298 1.7887411 1.8349154 -1.7458206 -0.23102796 -2.2549074 0.8655593 -2.7406561 -1.1093118 2.8943498 -4.3940916 -1.8989136 -3.5688875 -1.2414284 -0.78134763 1.8883003 2.7139413 1.9463726 5.349642 -0.021087587 0.82936895 -1.9562289 0.35261863 -1.2163992 -3.498229 -5.932999 -4.014633 -4.192043 -2.1837227 -1.3961625 1.4191825 1.005051 -1.1755505 -1.4622731 -3.9669614 -1.0512012 3.2815013 3.317435 -1.3996898 3.159908 1.997853 0.75779927 3.7177126 -4.243715 -3.916924 -0.059039265 -1.5698829 -1.3217628 -3.5751493 -2.6916523 -3.1918056 -0.15131676 4.6445565 0.025121994 3.4039555 2.2077057 -0.7335324 -2.6778238 -0.8529074 0.19693808 1.3565567 2.187877 2.3566828 3.157881 2.4268122 -1.5148251 -7.152577 2.1976066 -1.7605594 4.8663263 3.3896763 -0.6933696 -4.9624987 0.059168354 4.581891 4.2591414 -0.61839 -0.12544322 4.9627175 -0.041839752 0.935307 -3.7357183 2.3442028 -1.8203336 -1.1789597 2.8517716	FD-211 is a delta-lactone that is 3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-one substituted by a hydroxy group at position 3 and propenyl groups at positions 5 and 7. Isolated from the fermantation broth of Myceliophthora lutea TF-0409, it exhibits broad spectrum activity against cultured tumor cell lines, including adriamycin-resistant HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, an organic heterobicyclic compound and a secondary alcohol.
70789003	-3.1847034 12.718721 6.495005 -3.8539088 -3.483518 -27.303305 1.5935576 -0.57815105 12.866171 6.240229 1.6603172 -7.658219 -11.705162 6.485854 4.538452 -0.8170785 8.399861 -9.197614 -31.385963 16.353756 -8.834939 -23.332718 -15.438856 -8.754924 -9.938324 5.1357455 5.987067 9.683973 0.7557616 -9.870128 3.8436575 -6.9277754 2.119094 13.4903145 21.426294 3.1281343 -7.8928638 14.795433 0.19414744 1.842742 -16.04505 5.3667927 1.3047278 0.13913225 -5.859509 0.9315662 -1.4046676 10.856254 -5.694257 25.94007 11.623342 -2.7592413 12.76033 3.4534402 16.292345 2.534653 -2.8512514 16.117947 -4.342585 -4.5647497 7.9832864 -11.655632 3.5754597 12.270283 -8.583586 -1.910757 8.660505 5.0163493 -1.2359089 -8.70983 1.076707 7.39114 -13.69809 4.029993 0.01840087 -7.1644545 -18.45832 14.643462 0.10464552 4.5095854 -12.566362 -11.606751 -6.186189 4.621596 8.557435 -5.227328 11.913357 5.224397 13.031713 -2.5539517 0.36211437 -2.0729177 -1.0645472 5.8168817 -1.3335105 -0.07512647 10.38727 3.218447 -4.211492 -5.013568 13.419886 -1.3628217 -19.151535 -4.048652 11.707931 3.173187 -4.7335663 5.453998 1.2819676 8.274785 -9.539759 4.839694 3.9111228 -2.9736137 20.3391 -12.672947 -7.4330664 7.9736814 13.402905 10.867037 9.817733 4.9381356 -17.227463 -4.8073907 9.806012 -21.876657 18.487059 14.626825 -15.248175 10.993604 0.3297807 8.528141 -19.439554 20.446054 29.500465 3.1475265 5.100357 -3.5185132 25.88081 16.134455 -10.395727 -0.51350445 5.1262493 7.7788534 28.29754 -14.3335285 -11.064524 21.118355 -14.346241 2.9682744 8.673726 7.0273533 -15.404905 4.8991885 2.9577591 7.8364987 26.10477 14.905237 25.156008 -6.8200254 -23.29395 -0.8530179 -12.409787 -1.8772873 5.1187363 -4.718305 37.340946 7.808682 -15.315314 1.0468307 8.820739 14.046002 12.575389 -5.0840364 -5.834933 2.1849358 22.263887 19.984089 -6.155201 -3.252508 -12.824817 -0.21568516 -15.482733 4.3061147 3.3411596 -2.3241253 3.716605 -7.976395 6.693285 0.22628495 11.521151 9.171844 4.46876 5.8248982 1.5281489 11.007341 7.4546576 3.3363621 3.8567472 1.376958 0.67110384 0.8412104 8.561367 16.839993 8.120947 -2.120499 0.09234239 -0.8811015 1.6573421 10.771813 6.767282 -2.1011443 -9.322249 -3.6184762 -3.4767044 9.738908 -5.8736773 -0.80357444 9.476893 -6.9143267 -1.5410184 0.36210454 -2.4501543 15.363755 -10.626449 -11.609064 -11.828367 7.898307 2.266551 7.7913966 1.9161206 3.9717472 1.6211512 1.700251 -1.013084 -1.1976938 12.9601145 0.8173353 -19.618322 -11.182757 -2.8297508 -1.8563237 -2.699592 -2.2778223 12.932663 0.86238354 -0.73431885 -7.4493685 -5.455348 -1.1441749 8.894066 4.877725 -8.44112 8.267554 8.014988 8.041269 2.4380097 -17.49819 -7.81723 4.7644086 -9.37941 -10.401349 3.8840919 -0.09973918 2.995301 -5.175093 10.689772 5.8936257 14.263954 -5.883171 2.3050263 3.115762 -2.4052534 1.5636781 21.44117 20.141157 -3.7894535 -9.638667 6.583152 7.4972343 -0.49601525 -0.9921435 3.1117735 0.3825339 14.028589 -11.007278 -8.999344 -2.9557586 16.321325 3.8587701 9.38383 -11.676584 25.969679 -4.1158824 2.849208 -23.31083 -3.1928718 -5.6967144 13.00356 8.071949	Alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp is alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-Glcp in which the anomeric configuration of the reducing-end glucose is beta. It has a role as an epitope.
91972272	1.0661829 3.7753053 1.726921 -3.6538703 -4.906266 -6.277246 -4.341173 -0.9417641 -6.385127 3.271048 8.283386 -8.457748 2.1128051 3.1661086 -0.63062733 -1.5352705 -0.9627945 -0.5558525 -8.7498 3.4858477 -6.5773983 -4.347532 -0.69643486 -6.06955 -5.156986 3.3665419 1.7504884 7.9579997 -2.6489716 -5.016775 0.6480597 -6.820055 -4.6306663 4.68769 7.448918 3.611743 -2.8821206 4.3693633 -1.1313602 4.9816527 -1.0669377 -3.376583 -2.2828379 -2.2540207 -3.9687142 -1.1998926 0.23391637 0.7686255 -1.0552497 5.8557143 6.442623 2.0630755 2.4393594 4.672746 2.5904717 -0.60818416 2.4589171 1.3483193 -2.7947283 -3.3055425 -1.3834008 -7.148423 1.456687 8.958659 0.7658166 -0.4677496 5.2392993 1.3542252 1.702178 -3.5721931 0.27415553 3.3256009 -5.2244635 -1.1438745 -1.6321175 0.69071066 -4.1099296 4.869238 0.86695707 3.0281575 -3.7350175 -0.29666167 -0.29540712 5.8877864 3.4330473 -3.8428564 0.8526021 0.77393794 8.944986 -1.5698249 0.8543357 -0.05852166 1.3470436 -0.37390202 -1.0298026 6.5513353 -0.25577274 2.8377936 -1.423673 0.42182246 3.4999704 -0.8830043 -4.014138 -3.4882545 -2.5705783 -0.071002334 -1.9323984 1.0784361 -0.61381394 4.880592 -2.9544194 -5.435331 -8.62808 -2.0593467 1.8312072 1.0677454 -2.062805 4.8946815 4.614966 4.06478 5.9806232 1.0402722 -1.702709 0.9819761 4.312352 -8.236753 7.0170436 9.346792 -1.9486027 2.6650975 8.282519 -1.4827489 -5.74822 3.6287618 4.456564 -1.7993793 0.5388493 0.94171625 8.996418 -0.48159236 -3.3335285 -0.82925785 -1.516416 3.7705197 6.688609 -9.530068 -0.014543999 2.6996675 -0.9279624 0.45827097 -3.1380198 -0.5255954 -9.350897 2.007984 1.9704581 -0.52391285 2.2511103 4.9754076 7.0593414 -2.2412727 -7.032255 2.8439896 -0.5801835 -6.2743397 3.3696132 -0.97599995 5.207715 5.1073747 -3.5407662 3.2962816 -0.77657294 8.895802 -1.0608243 1.8133727 -2.8823178 -0.664935 8.466959 7.133532 -4.9603577 -9.402878 2.4136207 1.1464233 -4.7912874 2.342125 5.111058 -0.46795517 -3.3801062 1.5607713 4.1426706 5.998762 2.0343704 7.2150755 0.9969853 -3.1142135 2.4478521 1.4284492 3.7554803 2.2700505 1.2353365 -0.34948796 0.35056245 1.9432878 3.0344718 2.1012661 2.1184635 -2.055348 0.74027044 -1.240339 2.6471815 0.15708812 0.8180996 -1.8826784 2.5875938 -1.2404398 1.7271477 1.8214921 -2.8643734 -2.3885484 3.1712298 -1.6730783 -0.97973037 1.4613272 -2.6116786 3.1662915 -10.462294 1.685354 -3.2524498 1.6456351 -4.9212794 4.504044 3.2540152 3.0140665 -1.6836854 -3.7682817 5.8598723 -1.6305127 4.7620654 -2.249091 -4.1908474 -3.0045297 -1.4302101 1.1181235 3.1586106 -2.721893 3.3456771 0.96866286 -2.1100438 -1.7449113 -4.1731124 2.5979357 4.065421 2.458698 -0.4913476 2.9690416 0.0696209 -2.4858925 3.4271224 -0.78287584 -2.9485679 0.06601935 3.1726043 -2.3062677 -1.4165809 -1.8233271 1.530737 3.4821644 3.3394372 -0.8356843 5.934849 -2.4480708 0.17637141 -3.4012034 -1.5435607 0.5005619 4.855937 3.205585 1.1858987 -0.37730995 3.3970368 -2.5784535 -5.0161624 2.687676 -3.5975559 4.4463673 7.992165 3.2894428 0.06880534 -0.8241874 4.2990527 2.0991259 6.5253854 1.5012976 5.609913 -7.005705 -1.0850787 -5.295143 -3.0892406 0.6914524 0.88770574 3.0090916	Methoxymycolate type-3 (IX) is the conjugate base of methoxymycolic acid type-3 (IX). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
15560275	2.6825118 2.840639 -2.2127519 -1.9306774 -2.5549185 -1.6379447 -3.5263066 -1.0370922 0.7429069 3.4415886 3.3820968 -3.2327425 -1.079711 9.520498 1.3579495 0.12088236 7.2629585 -1.6626219 -5.5912023 3.246124 -2.5439515 -6.2594986 -4.6955624 -0.5262701 -4.504561 1.1587923 0.36039785 8.826505 0.6294322 -3.687442 1.5675759 1.7386715 -1.0025065 3.468588 6.6776752 -0.29040298 -0.23675138 2.5947578 -3.8121488 -1.008107 -3.9902391 2.306817 7.5609183 -2.2860196 -0.39234817 -3.1252923 1.8382276 -1.3685671 0.20901348 3.710874 3.7822309 -3.2255294 2.4091644 -1.0449326 1.5184172 4.302727 -0.60139704 2.9828393 -1.3652717 1.1674457 2.2165582 -2.3574839 -2.5870209 5.5137715 -1.980581 -0.39966956 1.5059637 3.8782659 1.2354419 -3.024772 -2.689272 2.123848 -4.003954 -1.6111876 2.2406363 -3.6309967 -2.0101645 5.953772 3.2051463 3.267124 -2.5192676 -0.71549493 0.30880475 4.5743585 1.6926744 -4.031002 2.615706 -3.9505453 7.1151066 -3.6120753 0.79872656 -0.9997869 -0.9654609 0.92220914 -2.0247715 3.3685565 -0.13232116 2.2119408 -2.24157 -1.4118395 2.3362913 -7.9467697 -4.8946686 0.7896729 4.574436 2.662913 -3.393889 -5.210111 -3.5640962 4.3040915 -4.055693 2.1987524 1.6962713 -1.7693366 4.1399927 -5.445051 0.8461399 -0.31402105 3.1711705 4.632997 0.674656 2.0823648 -1.2658787 -1.2993308 4.61997 -7.7702556 6.8872166 0.78145444 -2.471651 4.911952 2.722985 0.8757957 -6.7996936 1.995961 6.3298235 2.634267 2.9663577 2.3535852 5.52302 5.8887343 -3.5469422 0.44892126 -1.3600996 1.9150231 0.34433305 -2.7678258 -4.0010595 3.836012 -3.533213 -0.40079582 -2.6730297 -1.3525838 -5.034469 2.0752883 2.6294646 -2.96156 3.4347703 2.3713677 3.1438766 -4.2673206 -3.7654274 1.8876567 -3.426606 -1.9163146 -6.64285 -0.6300895 5.166793 2.246214 -2.8580735 -1.6131742 -0.20764112 2.7368908 1.1617967 1.7231902 -2.9607298 -3.3390896 -1.6903677 4.4755287 -0.5908238 2.2867436 -0.8164376 3.2369208 -4.0153985 -1.2045046 1.031202 -2.0711553 -3.0239253 1.254854 1.2987148 1.1607553 4.0775437 2.7917476 2.642609 -3.3304918 2.5529504 -0.47158933 2.5811956 -1.4084201 1.6931695 2.994707 2.642438 0.12285482 2.4667895 4.476307 1.7958264 2.8653884 1.5655152 -0.6680384 1.1688118 2.9445844 0.5344505 0.16178603 -1.5282357 -3.0641522 1.1973795 1.7725017 1.3032708 -1.2064664 -1.3517675 0.7825279 2.9727736 -3.9636571 -2.444224 0.21952742 -0.14244077 -3.5853314 -0.6334887 -0.58624417 -0.15810955 2.017275 -0.040622547 0.30201143 3.3058662 -1.970161 0.6655949 0.90890396 1.028472 0.3894936 -0.3887401 -4.1604667 -3.3137665 -0.97180474 -3.1582057 1.5384551 -3.228359 -1.0429217 0.46974984 3.1570954 -1.2146059 -4.1086545 0.9101551 1.2172778 -1.186582 2.0701537 -0.17466055 4.228483 3.3394353 -1.711705 0.64592206 0.6315944 -4.723498 1.2023835 -3.9452345 -0.7270693 -5.049655 -1.6208255 0.46653637 -0.49483138 2.222813 0.20661348 -0.8727472 -2.336763 -1.7809918 3.699706 2.8575213 -3.0085425 -1.0315347 0.5778779 -0.97118056 -3.6004226 -7.055937 -2.3143854 0.63091713 1.7150805 -0.81782395 -4.173551 -6.507956 -0.6552109 5.7509313 2.6526587 -0.32486984 -1.0849284 7.076176 0.5414913 -2.1653965 -7.098347 1.7970414 -1.3016151 -1.4647287 3.7480867	(+)-alpha-gurjunene is a tricyclic sesquiterpene that is 1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene carrying four methyl substituents at positions 1, 1, 4 and 7. It has a role as a plant metabolite. It is a carbotricyclic compound, a sesquiterpene and a polycyclic olefin. It is an enantiomer of a (-)-alpha-gurjunene.
146170787	-0.7249217 26.983952 12.647376 -11.73106 5.0559506 -53.736168 1.1057602 10.217384 19.109211 12.693539 10.027038 -23.253983 -16.009209 6.910623 6.3897705 -11.518409 9.345444 -8.321249 -67.71013 25.28977 -22.338415 -39.205883 -23.227802 -31.154905 -26.290094 15.273343 6.095764 26.440006 -6.8216352 -24.634441 5.294001 -11.57862 4.845275 28.813871 47.043873 10.861305 -15.964258 44.492176 3.164383 11.316571 -28.880184 -0.6279898 -6.511509 -5.052072 -25.511047 -1.0849031 -3.800234 18.68661 -4.0862656 53.56384 30.209389 -0.07288298 28.14643 12.763448 43.70018 -11.010216 -4.0771255 16.922844 -9.299062 -9.934335 6.185571 -32.881443 6.889496 33.604286 -7.173095 3.4088972 11.090227 4.7642207 8.594854 -16.73936 2.1980567 10.414043 -32.644485 20.552204 -3.845368 -10.814644 -41.245014 34.302345 -1.3714175 10.580567 -32.568127 -20.412977 -11.328524 16.24502 14.747617 -6.850052 25.602484 14.862311 37.526257 -17.84138 -0.40034217 7.3865604 9.788275 8.504298 -4.5193877 -9.288303 26.97499 2.048784 10.107743 2.4671733 30.389421 7.1270394 -37.715843 -4.7282505 1.7310883 13.405319 1.3222339 1.6269364 8.413456 27.590471 -22.262684 16.622532 -7.329168 -5.596146 33.52218 -18.387627 -12.62105 16.282127 32.371124 28.31682 37.746166 11.278432 -38.559593 -10.515482 20.02212 -65.44529 49.90974 37.023872 -22.702467 29.947437 18.617977 0.964296 -34.909157 43.24308 60.660686 6.488244 18.522442 0.041979138 57.041897 29.992985 -25.441889 0.83023 5.0403476 17.442654 68.49673 -43.213665 -23.041456 54.541122 -39.430946 8.559389 26.805202 9.388401 -34.235607 12.415841 -8.347556 21.50727 49.995434 40.41057 66.58509 -12.854333 -57.531067 4.5941563 -30.293562 -14.318187 23.954277 -7.6257725 73.41705 31.726974 -32.59763 12.428313 26.491528 37.907227 16.872868 -3.9430504 -10.761425 -0.9001056 55.39453 36.498474 -25.133503 -24.226486 -18.339058 5.142501 -30.955841 4.2451773 16.937618 1.6776726 3.5181887 -15.525745 14.366658 9.735578 20.96041 33.4098 4.4170895 10.152515 1.0004075 16.727772 7.6006403 13.4611845 9.767884 6.0890617 -16.187162 -6.333208 18.48123 36.36285 14.68949 -12.263679 -2.6343398 1.2956862 -0.62920433 21.471727 -1.1578486 -9.021902 -9.352532 -21.011925 -10.701437 19.04776 -17.895359 -2.103842 30.378845 -16.570145 -11.12053 8.211279 -13.079793 28.860214 -38.21992 -16.525269 -30.833368 9.301213 -1.7290636 20.52304 2.971005 10.945957 -5.7788496 -7.1584616 -2.6674128 5.0711284 44.451878 -0.8833855 -37.434513 -12.39855 -6.3233957 -7.212236 3.8653064 -10.562487 25.636456 6.4754477 5.6891017 -20.909512 -10.954391 6.7850347 17.483997 6.9415765 -13.4323 12.742124 15.044742 15.721095 9.095258 -45.2119 -23.27023 2.0829935 -11.082159 -22.423344 5.5093174 -10.447174 16.541473 -10.214775 16.410177 1.1312125 30.663128 -12.365529 -6.501132 -1.7799803 8.947758 3.6152453 37.30315 50.181877 -11.382593 -26.6471 26.244255 8.640701 -4.8433366 -10.09525 -2.038622 -3.1135793 34.6269 -13.723509 -7.0018654 -13.645222 34.3095 12.601722 26.798328 -12.194619 48.939392 -7.15714 16.683046 -43.72194 -1.3737271 -8.795675 25.15192 19.56211	3-{beta-D-GlcNAc-(1->3)-[D-GrO-(2->1)]-beta-D-GlcNAc-(6-P-6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-yl}-1,2-dimyristoyl-sn-glycerol is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and one [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeat (where P-6 is a phosphodiester bridge and GroA is glyceric acid). It is a glycosylglycerol derivative and a lipoteichoic acid. It derives from a 1,2-ditetradecanoyl-sn-glycerol.
57400365	4.660993 20.815998 8.059647 -11.526211 -0.69996977 -26.263372 -9.696465 2.747387 -5.327758 13.885921 19.509342 -15.034014 -0.49786666 6.2345586 5.5739093 -8.285972 10.736855 6.5936813 -39.99671 11.687148 -7.4745283 -13.674107 -5.6787705 -21.422976 -17.343872 12.639335 3.4369235 23.777292 -7.731392 -15.712174 2.6247945 -11.450586 -4.4899664 15.163961 36.281578 12.133689 -6.7543645 27.508284 1.2245573 10.626163 -8.983332 -13.835925 -5.412333 -4.0183525 -18.963367 3.2875254 -2.3327348 10.302041 -5.5644093 27.027876 21.636683 7.94038 20.049925 9.740841 19.373001 -10.577082 -4.7085915 7.5950456 -2.8657985 -8.161959 1.5988015 -24.27626 -1.060068 26.935297 2.9835017 1.3913226 6.109821 1.942378 9.295894 -20.16812 5.807677 1.4029077 -14.476336 10.148756 -1.8617374 0.18826135 -18.418625 24.87019 4.7022185 6.7880044 -14.906479 -4.9987803 -0.274881 19.382137 8.672138 -1.1558456 8.472316 4.3886814 27.237167 -19.83899 4.444856 5.8273973 14.744418 -2.7789087 -3.8668761 -6.297999 8.630417 3.9155917 6.588238 6.511764 16.172432 3.331864 -20.25774 -1.74282 -8.94592 13.458698 1.0656152 1.926 8.963721 18.327118 -13.164239 8.515009 -15.702808 -9.704041 11.185989 -2.8363857 -16.597878 15.508426 20.735052 21.012598 32.663998 3.7228622 -8.604047 -2.629963 19.879168 -50.421585 29.43489 31.186108 -15.157906 25.56376 18.599503 -11.313801 -16.402172 17.954987 33.492214 -2.3015559 12.172563 0.5742683 33.063206 17.207014 -14.564864 0.7168112 6.8755965 10.316386 35.93941 -33.87475 -13.752494 31.743868 -25.68081 0.986374 9.471605 0.75391114 -24.367859 7.15686 -7.445053 10.695939 17.83039 25.747707 43.429848 -9.634168 -34.589447 10.055157 -11.356701 -11.988151 21.88128 0.6153407 29.937464 24.741604 -15.090944 12.426956 10.780331 22.666454 4.0667357 3.096275 -3.7754657 3.5668664 33.372135 15.390985 -18.412899 -14.003183 -7.509102 6.833301 -16.73538 0.7765782 14.803725 2.284061 -2.9475152 -7.715726 10.4073 12.285265 8.522785 26.44009 2.286314 2.650708 4.671553 13.252019 10.778314 11.069418 11.929379 6.8007503 -4.3841195 1.3140794 9.592123 12.461584 10.754827 -12.234373 -1.1798677 -6.1548963 2.7217274 4.268145 -6.5343857 0.7388276 6.457573 -21.2214 -0.22271973 2.6926975 -3.3871555 -10.026076 18.875805 -12.870858 -8.76842 14.996179 -11.971773 15.247331 -35.052467 0.57345825 -22.133762 -0.19944233 -6.191099 13.32814 9.71279 5.812797 -1.6777022 -10.710191 3.1885252 2.8170052 31.818832 -3.9336996 -24.79425 -12.959591 -7.339865 -5.779055 3.6833777 -6.4837527 8.572425 10.196529 -0.9013476 -6.8597503 -8.321994 20.007063 17.203917 4.435129 -7.714451 6.3346577 14.151167 -1.087278 16.241306 -20.32215 -21.553946 -6.7263274 1.4627409 -14.084836 -2.8294728 -8.69008 9.325129 -2.5222092 14.302602 -5.06742 22.000343 -7.0647717 -10.276269 -3.7376242 1.3607137 4.9069114 11.021423 38.084568 -4.295108 -6.876028 21.69592 -3.2898877 -9.759862 4.855925 -5.4600925 1.4969834 22.771046 7.674545 -1.679498 -13.556919 21.909704 16.072313 13.441293 -0.19514719 25.54238 -2.8903542 13.498825 -16.108507 4.914735 -2.5243535 9.0533695 8.845614	1,2-di-(alpha-linolenoyl)-3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol is a 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are both specified as alpha-linolenoyl. It has a role as a Brassica napus metabolite. It derives from an alpha-linolenic acid.
90657568	-4.6112337 14.999925 5.793743 -2.0341008 3.2238867 -41.168957 -1.621244 2.4849718 21.505806 5.343112 5.4840713 -17.592854 -15.4365425 25.24866 16.346169 -3.06346 14.332293 -12.397025 -52.326385 23.284685 -12.58901 -30.879465 -16.361675 -14.346626 -14.109125 4.196154 1.9160857 16.116095 0.28201127 -11.265084 1.6394067 -1.539309 10.931573 17.347082 29.450764 3.8082397 -6.0174594 17.83969 5.4951725 -2.975434 -20.46863 6.741886 -4.4724073 -4.9590216 -1.4206567 -0.55122113 7.7527113 4.9358773 1.9180523 41.57762 16.742208 -3.8903613 16.678411 4.595279 22.477974 4.3741136 -13.126361 9.322608 -7.7587657 -3.4128888 2.507489 -15.068645 -1.86936 9.665685 -9.312809 -2.4395506 6.282193 8.961961 -4.3282804 -8.324037 6.21058 5.3254924 -13.547901 9.906091 -0.6934588 -14.2104435 -31.801226 31.254856 4.595329 11.236359 -11.462099 -17.206572 -6.781558 3.1776586 8.422318 -2.9693015 14.450585 1.8419596 21.438402 -12.0301695 -3.0592399 -10.013948 -0.6772306 3.0490723 1.2837467 -7.276822 16.561443 5.2992187 -5.1191626 -4.702252 13.940127 -8.934614 -29.168495 -2.3885994 21.439272 9.350641 0.6569307 -1.2117567 6.5344443 3.208181 -15.717383 8.445817 5.316579 -4.1056423 31.544836 -19.43264 -7.0275297 3.7819183 20.901272 19.441975 21.092798 4.829193 -25.961634 -9.690766 15.984509 -38.578526 28.151064 17.749739 -26.556692 14.849341 1.3396268 7.1172905 -24.427197 21.73539 46.972248 14.82109 8.261421 -9.217592 25.226925 29.473738 -15.863172 -1.5081542 3.86397 11.273518 46.589333 -16.735723 -14.34717 24.784899 -25.49276 4.3756976 26.14822 2.345534 -29.58278 8.103436 -7.34203 15.914191 34.1491 16.314693 28.721668 -15.9788885 -29.94583 3.3680456 -13.384719 -5.5497484 20.169441 -6.8081236 57.128216 15.738111 -14.769977 -4.7111707 13.241818 19.627874 19.752666 -8.64189 -2.31998 2.8512661 23.49717 17.11893 -8.142427 4.153171 -13.341809 0.75487316 -26.70071 -4.4087296 7.0741324 -8.615088 0.98153436 -10.602876 2.1148047 -1.7570798 16.91363 7.611689 4.4015937 11.517865 -6.242522 12.030188 5.591628 -0.30831385 -0.02343724 -0.48585457 2.306051 -11.284636 11.272623 22.589043 6.961701 -3.3697722 -7.795186 -2.395921 2.890696 14.57345 1.7679424 2.3552387 -13.885143 -6.6527476 -4.747565 14.56878 -4.759162 5.913167 6.611946 -16.224207 -2.351503 -12.118539 -5.35498 11.647887 -11.229359 -18.291355 -7.83666 -0.70129275 11.608779 -1.3843427 6.034188 12.521391 9.072523 1.0549997 -10.030763 0.38463095 17.830486 1.2132837 -21.21322 -13.156071 -5.808508 -12.208897 -8.127213 -1.769002 17.948734 2.1602032 5.09529 -13.415653 -5.2255273 -1.4375033 5.367322 12.32009 -6.3478127 10.165152 8.026891 15.304264 2.1409562 -31.359137 -10.148993 -1.1349181 -12.920805 -14.023061 -0.8036054 4.7640777 -4.87746 -7.4206038 12.27921 6.179194 13.444037 4.2109923 5.608264 -0.22446622 0.29399285 12.314494 33.695675 23.589642 4.061412 -6.0997634 14.356099 7.9623213 -5.5973473 -14.38031 -3.4991994 5.1179347 20.985126 -19.465061 -6.0553155 -8.40556 26.686333 8.706015 5.061659 -7.948202 35.50036 -2.9254725 10.643735 -25.168419 -0.19835857 -9.753283 14.72856 10.136333	Quercetin 3-O-gentiotetroside is a quercetin O-glucoside that is quercetin attached to a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a quercetin O-glucoside, a tetrahydroxyflavone and a tetrasaccharide derivative.
5460076	6.1174455 4.956261 -2.1969016 -4.5562935 -4.7205286 -5.257882 -5.729753 -0.22051537 0.59294564 9.255217 7.4879246 -11.612896 -2.8100824 12.824471 3.0467045 -0.045554753 9.998583 -4.2440944 -8.632249 4.8822536 -8.510137 -11.096152 -8.972374 -2.7540052 -10.809881 4.4440737 1.062193 19.01429 -1.6075706 -8.01542 2.684822 1.8186101 -4.054294 8.003896 13.478833 0.76069224 -2.7030268 4.2005873 -8.38832 1.5623642 -5.603346 0.7794645 14.092531 -2.0634816 -6.2174397 -3.9711483 3.3234525 -0.30809313 -0.41516352 6.492971 6.9354997 -4.820166 6.7868304 0.37145483 2.9535744 6.3728743 2.3814206 6.8476644 -0.94253534 -2.626225 5.941383 -11.737251 -1.4571514 15.042109 -3.9858618 -2.8380754 4.0558643 4.5406084 2.4640908 -5.0807023 -6.9371066 3.5807645 -9.66527 -1.5206984 3.3178475 -5.660792 -1.8684095 12.178863 4.604748 5.2868686 -3.829212 0.45118555 -1.4216485 9.018439 4.0632358 -7.235068 5.3463817 -5.76549 15.446883 -4.75019 3.3712096 -2.1553154 -2.4985662 1.2375888 -1.1816895 6.47421 -0.9140012 5.0681977 -5.8200107 -1.1281729 1.5693924 -9.006274 -7.6619134 2.1219864 5.197849 6.2742186 -9.084971 -7.1923833 -4.5093784 9.698892 -10.090399 3.7880373 1.0684401 -0.197394 4.9295564 -6.22492 -0.63861245 -0.6614975 7.1567626 11.191154 5.9170403 4.957997 -3.711506 -0.21943606 7.3094673 -14.0002 11.374923 5.818141 -5.3546042 7.024111 7.028252 -0.36512333 -10.220479 1.4599423 8.068615 2.6995876 3.738323 4.428216 11.453547 6.5514836 -9.120853 1.1339244 0.70215 5.776732 2.5617228 -9.499812 -7.1115427 5.7824087 -6.9745846 -0.43086958 -5.3071127 -4.706033 -8.928102 5.897035 6.2198005 -3.9608343 4.2289147 6.396577 9.073124 -4.087527 -6.213536 2.9195895 -5.6093163 -6.4021893 -12.34763 -0.4081961 9.25734 2.6300735 -5.3664713 -3.7513943 -0.046173364 7.6292057 -0.19170938 2.7555945 -3.8024106 -5.711626 -1.1924117 9.617561 -5.834093 -2.5690446 -2.5474954 6.771566 -6.2854776 -0.96680313 7.069678 1.7312965 -4.5465317 1.7167965 4.3164577 6.3039484 7.6673512 8.071725 3.623351 -8.3706665 4.0180397 0.5509457 6.552866 0.9076669 3.3076801 4.9693427 3.7693162 1.8341877 6.896229 10.194858 3.4216027 3.9859054 5.7350044 -1.1791956 3.4946923 5.760804 0.6773399 -2.5064492 -8.464693 -8.287586 0.35320494 2.7914605 -0.052564785 -1.8712606 1.0808021 0.21008974 5.4910254 -6.512048 -5.3488603 -0.16850843 -1.5411285 -8.964455 -5.076047 2.5224426 -1.5833316 9.595908 -0.3667833 0.38310766 3.3905525 -3.7481337 5.13341 2.4141076 5.8144445 0.19259077 -0.84075665 -9.621089 -8.465726 0.596166 -3.277615 1.960224 -5.0550165 1.0075465 -2.0174956 5.507006 -5.3977523 -5.5627384 3.35597 1.6047001 -2.445963 3.1507194 -0.15897842 9.000183 6.041177 -4.122933 0.60438806 2.3775024 -6.9274693 2.1877565 -6.874407 0.40733516 -2.520994 -2.50014 4.2013855 -1.1043152 6.765918 -2.162327 -0.39711088 -4.978689 -4.788919 9.060998 8.805001 -0.8003121 -0.6692494 1.8164873 -0.40879816 -7.777229 -12.718979 -1.6984735 0.29760218 0.7417462 2.133266 -6.1616306 -13.599626 -0.82652634 10.946024 5.379252 6.484509 0.7335696 14.715087 0.39840618 -5.4346104 -16.035625 0.9673777 -2.809857 1.5661306 7.0712495	4,4-dimethyl-5alpha-cholest-7-en-3beta-ol is a cholestanoid that is 5alpha-cholest-7-ene substituted by a beta-hydroxy group at position 3 and two methyl groups at position 4. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 5alpha-cholest-7-ene.
51351748	-4.014698 4.7289557 3.1309574 -0.7747239 -1.8139406 -21.1229 3.4796963 -1.620889 13.083054 7.249507 -0.46631458 -3.6626225 -11.060109 11.524611 7.1157684 -0.6826662 12.050636 -9.912268 -29.876 12.570911 -9.3222 -20.20147 -10.060137 -6.5361366 -12.222852 2.6919904 2.2014124 11.612922 0.55789983 -7.980795 3.3138525 -1.7454313 2.6551347 12.914556 21.063635 0.84619176 -4.4631853 12.427438 -0.6797142 1.8246844 -11.798274 4.8759265 -2.410267 -1.8208524 -3.3061361 -3.572981 0.48216125 4.561184 0.3616516 24.958641 8.443775 -3.67627 14.048504 -0.6766808 18.865417 4.923006 -5.4270964 11.614253 -4.8924646 -2.1709323 6.5609255 -10.050899 2.0183415 9.805772 -6.264881 -1.8443562 6.4944696 7.067984 1.0104306 -8.635348 -1.3178072 5.187121 -16.453232 7.7658343 1.0395823 -7.85312 -21.548323 12.885492 1.4067822 5.163009 -14.568563 -5.9003143 -4.7779684 5.4665895 7.393482 -4.535269 8.908921 1.1452253 10.744928 -4.1608434 -3.8836288 0.26834175 0.58345395 5.308591 -3.1684568 -2.004273 9.114398 5.0701075 4.328859 -4.276024 11.563833 -2.6994853 -12.921954 0.18672217 12.365435 5.635959 -3.6142623 -0.14395072 1.0296175 8.770165 -11.558668 5.7656517 0.24531463 -3.4286416 14.512661 -10.217768 -2.950635 6.8614073 11.359781 7.5672803 9.340387 4.168856 -9.633027 -5.2328215 6.889496 -24.752914 21.2281 8.731335 -15.96054 12.330855 0.955742 2.4109724 -16.528645 20.440838 23.302708 4.904293 4.7809987 -2.1014423 18.053852 16.43321 -11.488868 -1.7048658 2.3740609 4.486253 23.678476 -9.692194 -9.629568 18.690601 -16.170027 2.033004 8.649451 2.4026678 -12.080713 7.73299 -1.9594632 5.1656737 19.268646 10.2628355 23.36578 -7.3852863 -20.89097 3.897206 -10.356359 -0.7549733 4.459025 -1.6235292 32.378887 13.154922 -15.263969 -1.8935374 12.32021 17.02993 6.5032406 1.5225561 -3.2784493 -1.785402 13.629297 16.426155 -5.597462 -2.2281122 -9.884938 0.7757627 -11.916711 0.21042864 0.71596307 -6.257659 0.02600652 -5.8753295 3.494758 0.2751944 7.398428 6.397841 4.811421 6.5264916 5.485631 7.4339776 2.2483735 -1.0599079 3.4292405 3.2625012 0.586477 -1.9694841 7.4548945 16.713161 3.3629067 0.23194864 -2.843774 1.5770831 0.6052408 7.8969736 3.8164036 -3.5308654 -8.369811 -4.4099007 -6.130229 10.373263 -2.078035 1.6680992 4.3052983 -5.302015 -0.9857261 -2.5919278 -0.0033613965 10.154919 -7.3204484 -12.387152 -10.970029 4.8324995 6.159425 4.2222 1.9760277 4.450715 2.6348999 1.1742065 -3.654533 1.7486578 11.569257 -1.6157365 -15.672876 -8.886187 -4.2813616 0.78344727 -1.4173926 -3.0862813 9.957341 4.0564094 3.4351506 -8.41827 -3.8077798 -6.0451064 5.238807 6.064896 -6.322007 9.519233 4.9947705 9.219115 0.63842773 -16.072392 -5.9445543 7.573627 -10.155055 -2.7263134 -0.5245635 -2.8738475 2.4709644 -3.300973 7.4726543 5.4462953 12.649488 -0.93126535 1.5794961 -3.5041356 1.9537764 1.1660078 17.071373 10.911436 -4.970645 -6.069479 6.453333 6.832609 -4.7531543 -3.280565 -0.35148215 2.819861 10.378692 -10.083582 -7.716837 -6.2861547 15.407582 4.8257113 6.5036125 -7.8763 21.699417 -4.916357 1.3709956 -19.379974 -3.159881 -2.243694 8.249792 4.2772126	Beta-anthropyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose is a linear amino tetrasaccharide comprising beta-anthrose at the non-reducing end and two alpha-L-rhamnose units joined by sequential (1->3)- and (1->2)-linkages.
70678981	0.9858072 13.502704 -4.9667754 -7.912418 -0.065633416 -6.4781084 -15.452314 8.930602 -4.2021585 5.2523427 12.915295 -13.135862 1.5735298 16.858307 5.3536234 -9.225591 5.792598 3.1222465 -18.677887 6.576811 -7.7955523 -2.5223918 -3.5355473 -11.141423 -4.3595862 -2.530076 -3.470548 11.665313 -6.184245 -10.053283 -0.8438262 0.5255363 4.5800576 7.6971016 3.6533513 8.346092 4.307477 4.652077 2.6301184 -2.37018 -2.7896514 4.600285 1.5994703 -9.501444 -4.0180025 -4.047739 14.318528 -7.0440454 -0.56309813 5.0403414 13.307994 0.33922958 5.292659 9.945493 -1.853231 -1.9909239 -5.0964203 -12.25428 -8.907946 0.15903729 -2.9672039 -3.9774618 -3.1374047 5.2431655 -1.6621234 4.067804 -0.17803323 1.694985 -1.3765792 7.6882772 0.85554695 -0.53908706 -5.7404623 0.49740016 -5.283837 -0.6079446 -9.619041 15.717533 12.8054285 13.795967 0.1462039 -7.9289274 5.7523117 2.5699046 -3.5722175 0.3048265 2.527873 -0.4459449 16.495846 -8.428068 -5.499134 -11.062801 0.28126162 -1.6903251 1.39488 2.523176 2.7471466 -1.975498 -5.7015843 3.6689842 -4.564975 -8.970482 -10.194344 -4.668502 6.457005 2.6527789 4.286921 -5.940381 1.3751088 4.719865 -5.5930247 -3.7422788 -9.843047 -5.178116 13.491848 -5.8945885 3.4659064 1.6182673 5.9018726 12.260222 7.0444365 -2.6954925 -12.889274 -3.3992696 15.033392 -12.716046 13.135636 10.692499 1.0887914 4.4895597 11.414128 0.37026593 -15.752954 7.226429 16.79345 7.885318 -2.0419474 -7.4875426 6.2488494 12.58792 -4.345508 -2.4523695 -3.8981943 9.0387535 17.495571 -12.365401 -5.3746347 7.9435263 -13.202191 1.5543709 16.868944 -6.630017 -21.523752 3.5852487 -5.6920567 -1.493856 7.6742487 5.290383 3.042808 -14.6440525 -2.9922142 -1.2366152 -11.139802 -4.5070143 13.032077 -8.4304695 21.058598 8.411955 -5.7572603 -2.1837149 2.252456 -1.9209129 12.709023 -2.5955362 4.499127 -5.217088 10.024165 0.4614258 -6.5682416 1.8417877 10.7053385 -3.0336702 -9.100358 -3.701785 5.793613 0.7745888 -10.659352 9.706863 -1.8363737 -0.59627616 12.930638 -1.7676659 -2.693283 -3.1528988 -7.571952 -5.93311 1.7713348 -2.508544 -0.61291176 -1.1005032 0.8665822 -15.491023 -0.72479695 8.236044 -0.41799876 3.8247337 0.78426635 -4.9943366 12.908754 5.21722 -4.281432 13.955349 8.317786 6.4163046 9.2046795 5.8788466 -2.4966772 9.129114 -1.7216247 -2.9900868 3.6968331 -20.740328 -12.874043 -4.9514985 -17.026922 1.239338 15.604948 -10.082059 4.768207 -8.45857 2.701108 16.59162 5.462218 -6.817949 -4.4929924 1.3520187 0.17806639 2.5651932 4.0793014 -0.49043363 2.7049277 -14.432552 -10.138289 0.4400613 0.47070038 -5.8212695 12.1623535 2.2524617 -7.9258175 3.6574466 5.027006 8.131213 12.533054 -3.4434094 -7.7216897 -0.47216922 6.6690383 -9.76036 0.8005994 -16.436094 0.3940698 -4.5053864 -12.830786 8.525085 -10.091721 -1.1880673 -6.377331 1.9797118 2.2366848 9.579903 4.851789 -1.8233896 4.6566873 14.420446 22.197662 -7.2453365 7.4487767 5.3992133 1.4415182 -1.1949633 -11.451609 -13.831076 -7.813117 13.961788 8.273818 -3.5769186 6.818512 -3.3106751 8.61857 -0.24891219 2.956271 3.6545138 13.57021 -6.422912 7.9617405 -7.736065 2.9849925 3.6746354 -2.058467 7.5876493	Azilsartan medoxomil(1-) is an organic anion obtained by deprotonation of the oxadiazolone ring of azilsartan medoxomil. It is a conjugate base of an azilsartan medoxomil.
134820092	-2.1992311 3.8597946 -1.8664694 -1.8357264 2.5427308 -6.1813955 -5.342267 1.7833502 -5.7847023 2.6093874 4.2833176 -6.6670427 1.746532 7.3265085 3.2113438 1.5654752 3.4311912 3.3566172 -6.310289 4.180072 -5.9278955 -3.0540705 -1.3929937 -10.120796 0.9982685 2.0785894 -0.37990272 6.7269764 -2.8225496 -0.79338044 -0.2802984 -1.917155 4.0709276 2.324244 0.5784732 2.1064787 1.5298852 0.7321066 -1.2904321 -0.48875695 -2.0935311 1.2821764 2.354523 -3.0263288 -1.1853751 -3.541697 6.5858536 -0.8323191 0.059555657 5.8911357 4.2791724 -0.027655631 2.0919468 2.9391255 -2.8280697 -0.7041409 -3.085447 -3.08169 -3.836718 1.3842896 -4.3886633 0.302626 -1.1154777 3.5856483 0.47197503 -1.4007394 -1.9889491 0.5794995 -0.5554511 0.20058604 -0.6994304 4.7355676 -1.5655576 -0.64661074 -0.28722188 -3.7308168 -4.9546266 7.5946045 6.7915897 4.2941356 2.5047252 -4.4774218 1.4810026 0.8344347 -0.24414057 -1.3445629 3.673351 -1.9549804 9.134504 -4.295748 0.96929353 -5.1589994 -0.9442286 1.0779028 -0.7619205 2.0266538 -2.1643548 -0.27664083 -6.9348946 -0.8565558 -0.4258729 -4.8854423 -7.800849 -3.7539172 9.398924 1.4354866 -0.1552077 -4.266823 0.43020514 4.528421 -3.31413 -5.0061097 -4.942074 -1.7388462 8.6362095 -7.560473 5.4030185 0.3850044 1.9209923 5.637804 0.66447 0.6947368 -8.575323 -3.8320801 10.832984 -8.353872 6.1137347 7.163009 0.68890744 3.103521 5.1387224 -0.22417344 -8.164955 2.2401838 7.9849105 3.9286196 -0.33139488 -4.0359445 4.5305667 4.800296 -3.0892422 -1.5324327 2.337836 6.7418356 9.233179 -5.0768986 -0.558928 3.0564342 -7.3623886 3.6334062 6.7970133 -2.1649852 -11.986085 -0.21299924 -2.9112244 -0.78323793 7.113599 0.53149855 2.0972538 -8.662475 -3.2625337 -0.59857756 -5.4730043 -2.432464 4.4545007 -3.2298617 11.27275 3.6271262 -2.0147367 -4.0471506 -2.0966036 -0.35462773 7.600725 -2.134564 3.1555028 -3.7735395 2.6775784 1.8273227 -6.5061436 3.137023 6.4837756 -1.4466349 -6.4037147 -1.7261447 7.543188 -3.4211922 -3.0023742 1.3819319 -0.96721816 1.0478184 8.595214 -1.0097213 0.039374024 -2.8347085 -6.5907903 1.0474412 3.4542859 1.0689251 0.03776805 -0.87023 1.4203942 -9.337836 3.3702583 2.3995688 1.1935133 0.13218498 -0.046458036 -1.0195938 2.3150008 3.3062074 0.647618 5.82443 3.3643644 -0.44167116 6.6373153 2.9281845 -2.5644238 -0.0550083 -2.4362988 -3.827339 4.8275566 -10.663924 -6.9703827 -2.6844172 -8.773033 -1.5225544 5.2523417 -2.8711333 -2.4725552 -2.975468 -0.17255329 6.5661035 1.5440198 -1.4280965 -2.766775 1.1661588 -0.901173 3.0186598 1.4211106 -0.47763813 2.2952614 -6.0061493 -3.6279924 0.6546368 -0.06636 -3.8774395 2.1003993 1.3159039 -2.954292 3.8596394 4.6434116 6.534035 0.52226394 1.3667772 -4.914879 0.70213974 5.2198734 -9.614833 -0.45974344 -5.277353 -3.6496463 -3.223176 -7.131873 2.1552556 -10.384973 -1.9216108 -0.96453315 0.35194665 3.8448062 4.888847 0.7871434 -1.3627725 -2.0860853 7.905983 9.960778 -4.763808 2.2985847 3.4031591 -1.0266321 -0.7763332 -8.596547 -9.065349 -6.4921193 5.1938972 5.179437 -5.4184694 2.8430617 -0.7861813 8.140486 -0.4451508 1.0980462 -2.3737173 9.099743 -1.1695591 0.6908003 -5.3873577 3.9217405 -4.0410824 1.8062321 3.941573	(S,S)-2,5-di-(p-hydroxybenzyl)piperazine is a member of the class of piperazines that is piperazine in which the pro-S hydrogens at positions 2 and 5 have each been replaced by a p-hydroxybenzyl group. It is a secondary amino compound, a polyphenol and a member of piperazines. It is a conjugate base of a (S,S)-2,5-di-(p-hydroxybenzyl)piperazine(1+).
5371560	-1.1323471 2.4333215 -1.2082713 -1.1009767 -1.1705654 -2.551736 0.1403552 -0.24370205 -1.6538216 3.3121254 6.381128 -4.1110644 2.4281 3.3094993 2.525425 -2.0153904 2.0704155 -2.3127534 -7.984761 4.324895 -1.0160087 -3.1224697 -1.4487371 -3.3959777 -4.1099977 -0.08474673 -0.47504064 6.1958823 -0.42526034 -5.8615522 0.6783813 0.4036531 -1.4495947 5.2579923 5.489315 1.8740245 -2.9649875 5.108717 2.403705 -0.3227009 -0.22535005 3.8810775 -2.6966403 -3.7693768 -1.1400205 -0.7187064 1.501927 -3.4703555 0.1546414 0.96611214 5.4326754 -4.3248644 2.3436434 2.6066022 4.0632396 0.4989112 -0.07113109 -1.1665131 -3.0809526 -2.6680984 -1.6920079 -0.94976366 1.388775 7.6745844 -3.4811387 1.6677843 1.2818923 -1.1670356 2.2337282 -0.118695155 -0.29224432 2.199679 -6.6612406 2.5174754 -1.5397468 -0.24681807 -6.112318 1.8079927 2.4607894 3.085227 -3.124873 -1.4925818 -2.2995398 1.7763926 2.0507724 -1.2417653 0.21254668 0.45884416 4.4800463 -0.54336476 -2.2568536 1.5443676 2.203698 3.0685034 -2.1567826 0.40388566 3.820236 -2.0962007 4.4143653 -1.6243596 3.0766382 -1.8021638 -1.8464292 -1.0869108 -2.6131647 1.6246513 0.46590656 -5.429484 -0.4785779 5.3640943 -3.9671702 -1.1461123 -6.906345 -1.6432129 0.5511913 0.9971393 -0.25430804 3.3789542 -0.059716593 0.7416372 3.1551812 -0.084866725 -0.65605706 -0.4024563 2.6859007 -8.365358 7.901546 2.4772968 -0.9225025 5.0645165 4.035573 -1.2249107 -6.7266808 6.370548 2.8387227 0.9494425 1.2941724 0.46402174 6.021708 2.827594 -2.2754521 0.67482054 -3.3928266 0.21232924 4.2672534 -6.3088713 0.18255498 3.4754786 -2.7037659 0.8099334 0.19483191 -0.33150956 -5.5294485 2.4550912 1.1381828 -0.057800293 1.6565423 2.4688709 5.922226 -4.0970936 -6.2506914 1.0959079 -3.9714482 -0.6857049 2.0708175 -2.3606563 6.982591 7.8015876 -5.8449283 1.8350974 3.8888419 4.956207 2.250866 3.565554 0.14355943 -3.0120175 6.191619 3.811223 -2.1057494 -1.5345626 0.41098547 0.5953786 -3.3025365 -0.8083092 1.7812088 -0.92941916 -4.51071 2.2297554 -0.64710873 -1.0738461 2.2814465 2.7673564 3.8942914 -1.530007 1.920756 -0.5695269 3.385117 -1.2646925 0.51177824 2.010724 -1.7470405 0.018053368 1.6807615 2.9460282 1.3697221 -0.38193652 1.3802965 1.9891324 1.5503834 3.2923732 -2.1161833 0.5750241 2.0814028 -1.2952223 1.9668431 1.7791294 -1.2738029 3.2639475 3.8790052 1.4601296 -0.7520851 0.7107278 -2.3269951 2.3351636 -3.6219194 0.4576102 1.217685 0.7345976 -0.7312387 -0.22223884 3.3767908 4.9201694 -3.2225358 -3.0621748 0.63794637 2.7474675 -1.4052339 -3.1446173 -3.2594018 -1.1422269 0.7818222 3.1208503 1.678086 -1.8860483 -2.2229123 -1.1841128 0.45863277 -0.18807212 -1.5593013 -0.099727176 0.3189157 -1.3505826 1.9750581 0.38840693 0.2710266 1.300571 0.7555465 -2.6872187 0.7804259 -0.5632844 -0.057088703 -2.236921 -2.296571 -1.3488519 1.9244199 1.7066886 1.4378109 1.5111461 1.776558 0.3185723 -1.2515643 -1.7551179 4.8895936 1.510445 3.5853868 -2.2132013 -0.8090193 -0.346014 2.0832288 -1.0993971 -5.033868 -1.2040205 -5.458888 2.1676507 1.0658464 -0.17585534 4.7211514 -1.411583 0.47305387 -0.19678468 3.736186 -0.7050148 2.1855905 -2.0875235 1.327535 -3.8332043 -0.75763714 3.5235014 2.5840092 2.415445	Dicrotophos is a dialkyl phosphate and an organophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an avicide and an agrochemical.
91826538	3.10799 33.29834 -0.45296866 -52.057034 -5.8815436 -59.35278 -21.609247 15.58632 -31.938492 9.093352 33.844166 -48.04486 2.7088823 -9.511237 -4.7041283 -25.298067 2.5757964 -3.3529859 -41.173737 28.286425 -49.552273 -20.834406 -24.024168 -41.034775 -21.80505 9.748909 27.584383 34.50025 -21.854862 -35.45031 7.014723 -18.271181 -2.3371124 37.145016 20.92841 19.99936 0.23914018 15.219346 2.6018865 44.79379 -20.903343 -1.6444893 -4.0316634 -5.297351 -50.235584 -10.135971 12.624273 5.383513 -15.742566 34.973022 38.271717 17.445578 -0.2732975 22.261164 20.528893 -2.2478423 24.687416 5.1567016 -15.565901 -12.967943 0.62572044 -21.578821 32.492092 20.698223 -33.312393 23.851162 25.104977 18.964865 -2.3703449 9.054068 -2.4349685 38.935177 -45.245647 -6.4894633 -19.071638 -4.0964594 -30.21777 3.9945831 14.354089 51.78649 -41.310047 -26.7434 -20.820004 41.53183 28.983177 -27.55334 8.748468 16.65185 44.93232 -3.9512506 -6.4593053 -9.704657 -16.303953 28.748194 -9.894283 18.208485 -2.9799647 -0.5588389 -37.11666 11.065731 10.347739 -2.0768418 -31.891624 -23.065825 15.178711 -21.478735 -20.897594 -10.7655945 -10.764901 41.736134 -31.850393 -35.96154 -33.640575 14.018843 26.386047 -22.514309 18.450785 32.81901 17.528835 37.558655 13.757553 -7.317992 -28.172298 1.0086336 38.207077 -49.52338 64.44361 58.914433 4.3037844 16.258238 63.412342 8.191313 -50.326153 44.470726 40.674034 -10.956029 -15.296655 -9.92535 59.182644 6.714149 -9.444532 -24.314875 13.16926 36.85537 51.28675 -56.91366 -9.822682 28.752117 -40.03062 -1.3381402 18.057568 -7.2775555 -33.373425 13.6230135 -6.1867065 -10.823312 33.32245 17.325668 36.79211 -31.981024 -48.027565 -4.37826 -28.638721 -39.941048 12.34012 -43.83305 73.440094 22.745367 -25.901909 -5.773773 -28.369663 25.044338 21.179464 6.881718 -1.0307688 -27.040043 51.109505 54.3815 -64.43951 -65.01036 44.08417 -4.922691 -27.294596 22.107685 37.02144 12.0216675 -20.306938 14.317377 15.370581 36.189705 54.583134 29.039146 14.684423 -33.357426 -22.99266 -0.6460182 22.611832 14.60027 9.953736 -6.2664266 -8.91306 -32.8597 11.612427 29.388115 -4.499381 -3.9510074 35.40244 21.789633 28.515362 33.986866 16.348862 5.3002863 6.390707 2.6864192 21.823227 29.23567 -38.84996 -1.948765 9.410793 4.0263524 16.878523 -6.2924333 -30.535744 0.45386255 -49.97866 5.086939 -5.788727 3.4129105 -37.880745 26.897236 -2.8222778 17.444431 -38.90298 -17.600985 22.826889 21.493935 18.817465 0.45077154 0.09523515 4.6823306 19.090284 0.07600504 -12.250989 -6.6992664 3.5215645 -24.673737 -0.009543002 -2.1319244 -33.414364 16.248787 47.92193 25.55875 4.097313 19.880283 -24.09638 13.4229555 40.51535 -20.213581 16.377192 -14.711489 1.6496575 -30.388983 -19.203611 10.421725 -2.2042289 4.3545723 9.536547 28.62305 40.416157 -10.854922 -9.560026 -3.2374415 9.463269 30.242794 53.288292 -26.802153 -2.3298771 8.138862 -23.085676 -10.404063 -34.197052 -5.1526985 -12.633684 26.453074 37.637974 -6.5556574 5.4077787 4.632014 21.306425 -20.309364 54.291283 -7.7297564 34.55652 -26.968792 -14.544387 -44.90719 3.377202 -1.452114 19.383093 20.37147	ENPVVHFFYNIVTPRTP is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-His-Phe-Phe-Tyr-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))]. It has a role as an epitope.
53262346	8.981581 11.307836 4.559201 -26.130013 8.8502035 -16.104927 -8.74823 22.900019 -21.559258 11.711371 16.720905 -38.54137 1.3550686 -11.19485 -8.950213 -12.660084 -11.089382 20.30784 -31.44944 -4.1064744 -23.257662 -14.475079 -1.8009624 -51.780613 -9.273969 36.55301 1.7802688 31.81426 -21.253113 -18.217308 6.1536307 -18.138105 -3.6062067 21.588045 24.511396 19.97111 -25.311352 53.428593 -13.269822 27.602697 -10.852461 -37.571358 -1.8770356 -5.9294653 -37.066303 -2.6056986 -12.274891 12.791774 -2.2466912 26.658646 24.157656 13.119297 19.990013 20.311808 18.953886 -27.882347 7.6169395 -2.9798987 3.7018836 -10.844472 -9.13122 -43.150635 4.4467053 49.36398 26.258207 -0.73811793 -3.8801715 -3.1106343 9.11498 -10.009179 -3.0333834 -8.045217 -15.199033 23.278929 -6.1018066 0.44486976 -0.94073224 21.802258 4.2818756 4.3722878 -27.871529 -6.786341 3.1542733 27.019382 9.005042 -4.1780286 16.378256 10.511196 47.11139 -22.324528 11.735542 25.080894 21.877253 -7.6840925 3.5997634 -1.7767614 0.9831942 -0.3030696 17.912748 31.040339 20.808765 20.177052 -20.010775 -2.720854 -29.943602 20.720974 4.289103 10.41963 13.587367 36.797066 -17.001488 22.244476 -29.256277 -4.9826126 7.8705816 -7.100793 -3.1199224 14.972079 24.591305 38.35253 42.316315 19.414478 -31.362343 -1.0706336 12.147898 -52.34628 25.57075 40.42494 3.6596189 19.469702 45.141514 -27.62543 -14.246313 14.5342045 24.588753 -11.567412 20.576775 13.531366 49.773144 -8.590414 -28.496881 4.6700406 3.4767544 19.682144 39.791714 -53.412777 -19.769426 39.45539 -28.23968 5.7989116 10.931879 -1.5714972 -24.723827 10.81676 -20.563122 13.8955345 23.65927 38.464886 52.831173 0.8130591 -34.669075 8.30915 -22.463295 -29.931381 26.435947 7.305031 21.062887 35.146732 -14.515306 27.924232 11.881977 33.396225 -7.2941294 2.1199307 -11.571214 -4.5937014 49.099957 21.547016 -50.900524 -53.500084 4.6978397 5.5495367 -17.651218 5.7705593 29.469576 17.609018 -5.748774 1.2425084 24.518478 37.8734 8.355708 47.112106 -14.541042 -3.8947525 -2.8931663 7.2008066 -0.85938644 27.810179 20.99602 5.6782002 -26.040806 -2.3020005 13.893893 12.177183 8.773236 -34.220097 2.7513642 1.5751607 -0.45766616 1.020189 -12.655621 -5.3351774 20.550985 -34.820793 0.17319036 -3.9252872 -29.589724 -5.6529694 31.706177 -17.249697 -12.678075 17.747976 -18.736973 16.518581 -69.55214 6.5464973 -21.161785 0.17980918 -27.354155 33.058407 -1.5203824 6.295538 -23.159176 -14.52305 3.1134055 -0.0059574097 41.95473 3.6090627 -14.64879 6.218342 -6.849044 -15.244933 12.214444 -8.386728 13.580751 14.659543 9.4137125 -12.4942875 -15.601501 26.406279 23.012817 -4.31287 -6.138432 13.968971 3.589421 -9.957422 21.203371 -30.651781 -28.891682 -13.964643 4.107706 -21.367096 -1.8892835 -15.411834 19.474363 0.24632548 2.6035936 -29.107216 29.84652 -12.551367 -21.186928 -17.245008 0.2281861 6.719105 4.3208704 39.82962 -17.042051 -19.141861 26.557482 -19.124163 -20.920523 -7.672021 -11.448237 -10.2292795 33.95847 12.8045435 3.0889308 -0.41365677 25.614855 22.200136 28.573988 7.567331 23.028568 -1.8658042 10.115445 -30.414026 23.301113 -4.4242225 16.637207 21.79943	(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.
136262914	1.2805269 12.468856 -9.367007 -3.2628787 -9.692696 -14.741139 -15.095188 -1.0843368 8.345919 8.66368 8.350634 -12.076754 -3.9512966 29.779058 12.27953 0.1472672 20.433582 -2.8077378 -29.743088 10.881555 -6.8647757 -20.180073 -9.38699 -6.016042 -7.49779 -2.5321052 -2.1810484 22.896378 -5.207391 -11.708064 1.5213985 -4.5301185 5.2240224 13.34289 18.370747 3.2342498 -2.0176537 11.937956 -2.2799144 -4.458821 -4.1141176 6.449573 3.8230395 -15.280791 4.3051467 -9.558118 7.925243 -7.591259 3.3714013 15.150811 16.220839 -10.639419 13.911625 4.8215146 7.292291 7.140973 -13.01322 -0.5016539 -9.103528 -1.7479054 8.235463 -8.75917 -7.3463106 14.268113 -7.157334 -0.44275752 5.0309825 15.84232 -0.7620734 -1.3167374 0.6790832 1.7656385 -16.143202 -3.3995175 0.33649388 -11.36493 -15.446945 22.42317 16.592293 20.362513 -8.153583 -8.31585 0.44407552 11.269143 3.3402097 -11.94915 3.6745799 -9.97705 22.959455 -9.988791 -4.872468 -2.2573133 -0.0006083697 1.0959198 -6.4114413 9.494186 3.715178 5.833804 -5.0036955 -4.4713516 5.1822553 -21.103298 -21.358904 -3.0813236 14.716129 6.0412354 2.1876984 -14.184449 -0.46654 2.1837149 -10.114902 2.3624177 -4.868432 -3.176224 22.834858 -10.696996 0.25387397 -1.012878 14.742302 13.417759 9.741412 -0.20802672 -10.123026 -4.36098 16.713434 -26.399397 26.126343 6.3111944 -10.3708935 15.134718 6.9236407 3.8735476 -22.018183 11.579551 27.995895 10.081105 4.3979135 -1.5272609 14.0072 24.900791 -7.123169 -4.309595 -7.8321376 6.296467 17.939228 -10.779534 -8.614751 12.338118 -16.224604 -1.0303686 6.248294 -3.5922692 -32.464443 5.9102683 -2.4309888 -0.7652586 16.867493 8.470518 10.214508 -12.216991 -13.9121685 6.8161826 -7.8761773 -5.6759906 10.894286 -6.552359 26.561165 16.218258 -16.62544 -8.876147 3.1214485 16.42267 9.1695595 -0.34416884 -3.39647 -3.5272555 4.675511 12.746579 -3.46587 4.8312654 -1.3469449 0.471871 -17.566776 -11.19691 5.236507 -13.719229 -17.914272 10.080738 4.0898585 4.65968 14.214092 7.132488 2.7854042 3.2094038 -4.23022 -2.716449 9.973691 -8.427115 1.8668557 4.258876 3.785168 -12.5129595 5.8048744 17.470291 2.1093202 4.7325478 5.3962536 -7.10561 10.316398 10.095095 -2.1307714 8.493175 -0.6697922 -6.4855533 3.1731935 1.5614445 2.548092 3.5247972 -1.6102476 -7.3876123 5.4395943 -17.15212 -5.683617 -0.8394271 -9.9265 -12.220127 3.3351097 -6.807125 8.631782 -5.466866 9.532174 12.834609 9.362246 -5.7527385 -0.004176373 0.9542482 2.3096077 -1.2346625 -6.9385357 -11.466675 -3.1397893 -10.69342 -11.78118 1.2549038 -0.5184684 -6.323063 5.540341 1.9705528 -7.208748 -9.424281 7.5608616 8.955407 3.1426327 5.4161468 1.7443129 5.4592752 8.764984 -15.72105 2.8799398 -6.375895 -9.165666 -7.03783 -13.805592 0.12806796 -14.583486 1.0269263 0.71841836 0.58774984 5.5770917 7.1837497 7.3312545 -8.004543 0.12901552 17.123075 14.907569 -6.2560053 6.2751093 7.8699765 0.3626456 -3.1102045 -24.659626 -8.490924 -11.603624 13.685026 11.2524395 -15.967968 -3.6923702 -0.74784136 12.095257 4.6658955 0.70616406 -2.9371378 26.136024 -5.393667 -0.1431069 -20.466536 4.2599397 -6.356444 1.4290142 9.375137	Rifampicin zwitterion is a zwitterion obtained by transfer of a proton from the 5-hydroxy group to the tertiary amino group of rifampicin. It is a tautomer of a rifampicin.
56927794	-0.3636995 11.273029 1.8409965 0.14078656 2.4742239 -21.122156 1.4219729 6.4576387 11.801301 4.4800963 5.966783 -7.4595103 -7.581658 10.664478 3.3664398 -4.1927605 3.851619 -3.713878 -23.80746 11.810498 -12.064965 -15.876241 -13.436259 -5.064582 -9.649449 1.8459399 -0.1287265 8.4859 -1.7400628 -9.937619 0.18726063 -2.8571296 3.0829818 9.229416 17.566992 2.6210587 0.04412052 9.5159025 -0.523178 -1.6068438 -9.089563 5.2715645 -1.7440401 -4.0488014 -7.8112884 0.21341908 3.6204405 3.3668537 -0.92230356 11.078669 15.041748 -4.417978 9.835853 4.33201 14.535454 -4.431897 -4.4276333 1.1853546 -8.886711 -2.8270602 4.559489 -4.7931366 3.7334023 5.8696065 -6.2033167 2.3999145 4.934033 4.501138 4.265146 -5.904684 2.5079894 5.5898743 -14.686751 4.3357096 -1.6147757 -3.8274608 -19.066725 9.936088 2.4977698 5.3403654 -9.055549 -10.563857 -2.6343052 3.0193157 1.1717541 -3.68139 12.265974 5.0970707 9.254197 -4.7357497 -2.7829285 -0.20463602 2.5662575 3.5429816 -8.12094 -0.24736509 11.061361 -0.40131912 3.1477497 -3.4865215 7.997375 2.209475 -14.736253 -1.6142687 7.1054873 -0.41839713 1.3429124 -3.910214 2.4070852 11.281986 -11.544021 -1.4882402 -1.7772081 -0.26635975 17.401133 -4.830829 -0.8482437 0.15432838 12.372234 7.4779043 12.551537 0.07327234 -17.763887 -3.2749615 9.777497 -19.529305 21.726074 11.262239 -5.7131476 12.845281 4.545291 4.834092 -16.500515 16.260315 23.32149 3.266219 10.200903 -1.3437718 17.531067 15.868093 -1.0909932 -3.8567595 2.1762877 7.808518 23.525784 -7.4269843 -2.8704865 20.978434 -13.815416 0.6290219 11.059643 4.7886972 -18.859632 -0.19362164 0.35425717 4.400464 17.893635 11.163263 16.510124 -7.28121 -13.859327 2.277953 -15.916953 -2.9862835 6.6413393 -8.909572 25.962862 8.304682 -15.699458 -1.2489884 8.998341 11.209323 9.218298 -4.6114326 -2.0062435 -4.0565176 16.371254 10.154803 4.186865 0.45399618 -6.870938 2.3548 -9.102966 -1.9584926 2.9722118 -5.7949166 -0.30879104 -4.857902 3.53609 -3.2151034 10.013315 7.729078 3.9910414 2.8299289 -4.588804 5.6961484 3.8313468 -2.8580816 -3.092811 1.4376882 -5.9244227 -6.887401 6.9416018 14.643972 7.355478 4.5595474 0.90322113 -2.0858066 5.108281 9.593497 2.8231876 -2.0113337 -5.494652 1.3636153 -4.632276 6.9559402 -0.5395094 3.6868167 6.366584 -4.181128 -3.6850312 -6.693733 -4.224822 5.280714 -6.4556155 -10.610622 -8.316516 -1.5649092 1.454142 0.18996252 -1.0932387 6.266183 1.1843174 1.6342498 -2.8771572 -1.9213686 11.086712 -2.3869307 -8.825324 -5.318081 2.2616105 -4.063224 -4.7219434 -5.381321 9.012728 -0.68529886 3.0076962 -4.527589 -2.5080748 -2.6889791 7.6711936 5.1508107 -0.22649294 5.2942667 3.2687225 10.220588 0.060485788 -16.097593 -4.565934 2.5152488 -4.3183494 -3.1598723 -1.0061247 -1.882872 2.2586768 -4.196737 3.7650223 4.28652 7.8891635 -2.0025458 1.7463363 1.6966624 5.3955245 -2.2183075 15.952735 10.25264 1.4583483 -9.447913 3.5007067 6.2956657 1.3673543 -7.203726 -4.1148534 1.814905 9.214983 -10.73806 -4.5204763 -6.816123 9.831583 1.3748225 5.640932 -5.810997 16.610758 -6.8932214 3.2892575 -13.108907 -6.540042 -1.2029529 5.779044 6.42406	UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(1-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose. It is a conjugate acid of an UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(2-).
18771	-0.015494198 4.2118945 -5.628177 0.57564986 -2.5213392 -2.8379114 -5.419139 1.1255612 -0.69664663 0.62858284 2.99529 -4.074774 1.5768639 7.19547 0.47583976 -3.5754783 4.9912066 1.8860612 -11.215385 4.1551123 -0.4930705 -0.4412799 -1.1058345 -3.9609966 -1.7131202 -1.9985805 -2.0439308 4.071658 -0.9707637 -5.4933763 -1.0213144 0.71371573 3.9767022 5.0428243 3.8086405 1.1830467 1.3904206 0.57181466 3.0364082 -3.625271 -0.45409656 1.242933 0.42033547 -4.1291366 -3.1767793 -0.59365046 7.4324703 -4.0665426 -0.828504 -2.358873 6.433475 1.4644887 1.760574 5.555591 -5.5709696 -0.3790393 -0.98188174 -6.3939047 -3.1597137 -3.5373843 -1.7820963 0.9218515 -0.82212293 3.7029946 -3.6222963 4.775602 0.8474176 2.2194476 -2.872953 3.5199046 0.6163879 3.529713 -2.9580338 -1.8681526 -5.2941303 -1.3097463 -4.341208 5.5741196 7.150199 8.692212 0.6113313 -4.848828 -0.22140539 7.0225453 -2.4882674 -0.56116074 2.113311 -2.0716727 8.067969 -1.8591143 -4.0622354 -9.4544935 -2.4578521 0.6859057 0.72522414 1.7382994 3.7369401 -3.204298 -4.140468 2.606441 1.3268431 -4.4192495 -3.815798 -1.2402164 1.8560824 1.417556 3.9544828 -2.1191785 -1.07753 2.3634021 -1.9596808 -1.4751048 -4.045214 -3.9187505 3.6594687 -1.6206324 1.5919635 1.1311218 1.7974638 6.6484847 2.2098074 -5.5560274 -3.7981641 -0.33657217 5.86343 -5.076437 6.549262 3.7318478 0.04072035 3.0298052 5.0876245 -2.7453048 -7.4130816 1.4272457 9.201557 0.32155776 -0.62428224 -5.437757 -1.2487077 5.8674917 -1.4337655 1.5926005 2.7401333 4.295732 8.304625 -2.9264517 -5.8762665 4.3653603 -5.434412 -0.90884894 6.9790754 -4.553175 -6.7863646 2.813482 -2.144191 -0.01819344 2.063158 1.5720327 -2.8706646 -5.967518 1.3802906 0.2517141 -4.7244577 0.40940452 3.726114 -6.6397314 10.230583 4.5577826 -0.3833141 -4.4037867 -3.6035132 0.33726594 8.067268 -3.7898204 4.0591683 -3.5641382 4.471666 -2.8663988 -5.873199 0.4751542 5.0947776 -0.61726063 -1.6478468 -3.5393927 1.9679571 -0.028682433 -6.532091 3.8567572 -0.61443514 -1.4381354 10.692291 -0.6593733 -0.48170507 -2.1082454 -2.9399586 -3.0615807 2.5659184 -0.15612364 -0.24499668 -2.2073727 3.9581213 -7.51864 2.684072 0.45298168 0.97716683 1.5219266 -0.8959213 -4.0846424 4.6959033 -0.16110957 -0.8586603 9.15665 3.1095133 3.8015883 8.238218 3.9659119 -3.3493023 6.817817 -0.57168114 1.0197716 4.217801 -7.6179533 -2.5629745 -5.5690303 -5.2357936 1.1805872 5.7277384 -5.020547 1.8599963 -2.0547981 1.7570928 9.375586 1.8340429 -0.33800948 -3.2781057 0.13468826 -4.588625 1.2833934 1.7675948 -0.8103076 3.2993531 -10.73346 -3.7290063 1.0712993 -1.5403135 -0.81258875 6.0575237 -0.35333037 -6.22655 2.8031836 1.8336148 4.1401653 8.202035 0.2890952 -3.7453065 1.2271305 4.469835 -5.6750536 3.887561 -8.240583 -2.6852126 -2.5259216 -7.1263447 2.47116 -3.3986776 -2.3511157 1.3021996 2.1152277 2.3174617 2.4977522 4.1407657 -1.0379082 1.8718965 12.009693 10.020477 -3.9830441 4.022961 8.7152405 -0.7835933 -4.0660057 -7.4139023 -8.726736 -8.992727 5.2748675 2.9997487 -1.6684043 1.6414051 0.064758375 2.3865538 1.4952748 3.0295005 2.193138 7.147921 -2.282505 3.1658955 -5.6160064 0.73498917 4.06266 1.976713 2.479127	Dithianon is a naphthodithiin that is 5,10-dioxo-5,10-dihydronaphtho[2,3-b][1,4]dithiin which is substituted by nitrile groups at positions 2 and 3. It is a broad spectrum fungicide used to control scab, downy mildew, rust, and leaf spot in the commercial growing of grapes and other fruit, citrus, coffee, and vegetables. It has a role as an antifungal agrochemical. It is a naphthodithiin, a dinitrile and a member of p-quinones.
51404094	5.1920695 8.281578 1.6384647 -6.6823754 -1.9587833 -6.060174 -6.2057767 3.014752 -9.422629 6.7179837 11.132534 -6.754119 4.153538 1.6283062 0.93838656 -4.945354 4.2807913 4.784806 -11.485583 2.7740724 -3.2075803 -3.7400851 -0.7377772 -9.6192045 -5.242448 5.397269 4.229172 10.821983 -5.24934 -6.800494 -1.0207556 -5.6439834 -3.5555854 5.1091413 12.562246 7.0544343 -0.10885827 7.9937725 -0.7788322 6.228634 1.2190742 -8.323424 -0.64308727 -0.5349796 -8.098564 3.8417056 -0.84656286 1.3966459 -2.952876 2.8401668 8.07438 5.4044733 6.3291087 6.147027 1.8666455 -4.8088055 -0.6840641 0.18741547 0.9607321 -4.2143946 0.74563134 -8.832183 -0.54558724 10.332038 3.2525349 1.1676941 2.368003 -1.0665218 4.6158767 -8.732661 5.1460514 -1.2531642 -5.6603827 1.0091238 -2.7211518 2.819233 -3.870802 6.954129 3.2525432 3.0857143 -4.5089464 -0.18614803 2.1452858 9.644731 1.7487752 -1.8042129 -2.0112798 0.3213341 9.334012 -6.0427465 2.4495215 3.5706239 6.5609527 -2.3214262 -1.9334164 0.89165026 -0.9111451 0.39759156 0.7320836 3.617626 4.7071724 1.0109881 -5.622066 -2.42951 -6.981551 5.9017344 -1.7160972 1.4734879 4.0048947 6.4742303 -5.282859 0.64747804 -10.642757 -4.3824606 -0.61606544 0.91821456 -6.314374 6.5944786 6.308861 9.156518 13.322104 0.06463658 2.2973917 1.0629922 7.106787 -16.133265 8.365364 11.883695 -4.2184796 7.8009906 9.853179 -6.2908373 -4.342353 2.2782285 7.393803 -4.9522233 2.8894157 -0.1400348 12.107472 2.7333999 -2.5651655 0.62847966 2.932179 5.569639 8.463462 -14.180493 -3.4476626 8.294455 -6.1453714 -0.8359295 -1.3916334 -1.8344445 -9.672153 2.5864105 -1.2109036 -0.13850038 0.41811675 8.318552 12.705984 -1.9571857 -10.534136 6.6186624 -0.4831304 -5.612882 8.744383 -0.12228886 2.7709694 9.271355 -3.3338678 5.556458 -0.45597267 8.665163 -1.2592622 3.1301365 -1.5964425 2.3913226 11.368499 3.5752294 -6.131485 -7.0464582 2.31984 2.3291178 -6.2575703 0.08622995 6.5904713 2.7573802 -4.5721292 -1.2757955 4.075177 7.355123 2.9308445 11.4602375 0.36401075 -2.3716078 2.152733 5.471629 6.0344644 3.8181486 5.6566286 1.6717287 -0.28250998 1.7485499 1.8655362 0.4441228 2.8253608 -4.885126 1.2105695 -4.4250116 3.9314387 -1.6694608 -2.9406796 2.2413993 6.5209928 -8.245923 3.9191983 -3.9747398 -0.26962858 -6.9124246 5.568947 -3.6724555 -3.0714517 8.243766 -5.23304 3.982049 -15.223196 3.996315 -6.9128814 -0.8232944 -4.6571984 5.467117 3.5623388 1.9168751 -0.72641045 -4.7411385 3.799295 -1.5518808 8.259302 -3.7385058 -6.444775 -6.2018995 -2.473993 -1.6207205 1.7726518 -3.798768 1.520968 4.8715005 -2.504645 0.5345674 -4.487429 9.778772 8.280153 1.7797416 -0.61127126 2.71407 2.9775577 -5.4125886 9.550558 -2.1683416 -8.16183 -5.4208746 5.3518033 -5.1435623 -3.2092843 -4.0495625 2.6356168 3.700005 6.9384046 -3.6801074 8.385441 -2.4197938 -4.307841 -2.2057064 1.0901654 2.749195 -0.5233398 10.99378 0.23786113 2.0793977 6.258342 -4.5273647 -7.4434733 5.4337626 -4.0002165 1.7412465 7.8396873 6.434876 1.1826699 -3.4235764 6.796879 6.6295314 6.5707555 2.8449025 4.9303246 -1.6515675 2.2950995 -2.521742 1.619016 1.721149 2.6505368 2.0812967	15(R)-HETE(1-) is a 15-HETE(1-) that is the conjugate base of 15(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15(R)-HETE.
446834	-1.0816462 1.8503468 -0.42944217 -2.2886877 -0.6859442 -5.977548 -3.5688562 0.20218913 -1.3479905 1.7760959 8.004942 -6.027824 2.4721546 6.0685377 4.907395 0.23550484 3.8925061 0.2089735 -8.252339 4.761719 -1.6240876 -4.011269 1.678938 -5.386822 -1.000435 -0.2833124 1.701062 8.020478 -2.3128088 -2.3300617 0.21111831 -1.3098335 2.3478491 3.758156 2.5589125 3.3208961 1.2897716 2.1428857 1.511377 -0.06368648 -0.81900835 1.3639941 -1.3240488 -4.5986857 1.6850584 -1.480677 3.8184738 -3.2086763 1.3306482 3.3057446 3.942343 -0.08509089 0.6557323 2.3439248 -0.46873403 1.6654745 -4.2096634 0.3246967 -0.49150372 -1.9556229 -1.9336028 -1.5452279 -1.1290783 2.934163 -0.6138684 -1.390156 1.3425767 1.0510919 0.95687723 0.5430961 3.5845094 -0.4229285 -2.240723 0.53028005 -2.5803216 -3.136968 -6.299796 6.7732944 5.3692837 5.6860285 -0.3227733 -3.2439291 -1.238974 0.9947017 1.0302049 -1.7070372 -4.5283465 -2.3157108 6.2026463 -1.9615633 -1.118624 -3.0837235 1.477649 0.87157613 1.318403 0.45044687 1.5521705 -0.7720208 -3.5930665 0.13348109 2.032805 -4.696752 -4.606589 -1.690112 1.2125969 1.8708311 -0.9180993 -3.4878194 1.8458862 -0.48826697 -2.0064178 -1.2598121 -3.5010927 -2.0290372 4.084821 -1.9875283 -0.20107473 1.7718699 1.212276 4.5091963 3.8951612 -0.6512639 -1.0709635 -1.6953578 4.884708 -5.2308993 4.176635 3.7813516 -4.4815574 1.3229781 0.56115085 -0.2931047 -6.436711 -0.013399176 5.6154413 3.3238816 -0.7056876 -2.8978372 4.7810373 5.087822 -1.952652 0.021337755 -1.3364246 2.0581741 5.666074 -7.270385 -2.9588397 1.10151 -2.8687193 0.8666356 3.3399405 -1.6089649 -8.232936 2.3781433 -0.575143 2.7841668 3.1696007 1.0080957 2.309523 -4.4509706 -4.085646 1.0104467 0.48441106 -1.8788422 5.744255 -2.207011 6.421465 4.9505887 -2.0291748 -2.4653668 0.27853125 3.3098152 3.067992 -0.25058568 0.46349224 0.02627866 3.9546497 1.5842881 -3.0813227 0.92875046 2.7483742 -2.634334 -6.496867 -2.3351417 2.8623753 -1.6556008 -4.7081466 1.0412164 -0.73426396 1.3482732 3.1864 0.65078175 2.405381 0.055081636 -2.0126474 1.8453487 4.9041276 -2.3202116 1.1547061 -0.6099682 1.2806365 -2.2764583 2.2832606 2.3051338 -1.0484 -1.5499763 0.18623173 -1.9304981 3.487844 0.6575986 -1.3648151 3.6240702 1.2849638 -2.103522 3.6866176 -0.6832077 -0.837502 0.73271847 0.8469779 -1.7103636 1.8598965 -1.5035967 -4.9130707 1.3724923 -3.6724527 0.14653689 2.0193903 0.3102144 0.180695 -1.593261 2.8325744 5.853347 0.0029957145 -1.7193494 -2.411784 -0.55356854 -1.5742463 -0.4953286 -2.3654466 -2.4016724 -0.41637003 -2.0971391 -1.4755545 -0.35994852 1.5730966 0.011639982 -0.1953272 -0.2082679 -1.6174589 1.3091002 1.0035024 3.613762 1.3710017 1.0018336 -1.9597908 -1.661082 2.1161344 -3.378548 0.36713445 -2.8870802 -0.07931243 -4.8582926 -3.6617682 0.74119276 -4.047629 1.4267434 2.1291468 0.53464156 0.70644987 1.2690398 1.0320076 -2.3982744 0.97301495 5.973268 2.9781382 -0.29438382 2.0577583 3.5159075 1.6163044 -0.7419252 -6.638414 -0.99270004 -2.9079583 3.1050262 3.6655152 -2.615482 2.9343681 -0.38710803 3.3006303 1.640757 0.88234437 0.009962156 3.2162273 -1.1715008 0.72718036 -2.9208398 0.8424896 -1.286516 3.0360057 3.2736945	5-hydroxyferulic acid is ferulic acid in which the ring hydrogen at position 5 is substituted by a hydroxy group. It is a hydroxycinnamic acid and a methoxycinnamic acid. It is a conjugate acid of a 5-hydroxyferulate.
439269	-0.9081019 2.2799928 -0.8121371 -2.264257 -0.78455573 -4.2953453 -0.6504099 1.6027589 -1.5731034 0.7268599 1.6828809 -2.8557935 0.2073263 -2.1398017 -0.76325846 -1.7652208 -0.052447647 -0.8626587 -4.600298 1.9608214 -2.1025305 -2.6504843 -0.69788426 -2.6583498 -0.80505407 0.5562938 1.5296576 1.0845698 -1.4547698 -2.9045618 -0.20127757 -1.5548974 0.5626543 3.4813836 1.2071705 2.1394517 -1.3437049 1.8379341 1.1173316 3.3018749 -2.1497037 0.82737875 -1.2168932 -0.49626878 -3.4595952 0.107757166 -0.40313047 1.1987864 -1.8040344 2.685236 1.9309793 1.333958 0.33579105 1.8641974 2.0522687 0.6757924 0.97535324 0.8897716 -0.45690918 -1.6562628 0.90106916 -1.4702171 2.3220017 1.1889893 -2.8305635 2.1130753 2.7105503 1.4224112 -0.39280635 0.9061061 1.7194005 2.6240425 -3.379369 -0.46263316 -1.8589774 -0.8853289 -2.0021007 -0.473635 0.47243255 3.2897394 -2.9395502 -2.687148 -1.9161688 2.5698028 2.0674324 -2.325804 -1.1899159 1.9604981 1.623492 0.73003554 -0.946234 -0.11781321 -1.1562004 2.7310822 -0.6131258 0.55859005 0.43586943 -1.1321119 -2.0531273 -0.026509963 1.9489518 0.032044075 -2.2208686 -2.063845 0.63975304 -1.8443464 -1.4538196 0.47634548 -0.52728844 1.330092 -1.2945367 -1.806658 -2.044674 0.5114738 1.1800421 -0.94591933 0.7717607 1.9610584 0.7309172 2.1476462 0.398251 -0.33690992 -1.9389958 -0.76870257 0.6029179 -1.646735 3.9128265 3.6561353 -0.81787866 0.7699156 2.9280062 0.7946984 -2.5821536 2.7551608 2.7317553 -0.9134927 -1.2102461 -0.22521928 5.254999 0.46285528 -0.097333 -1.43364 0.38777518 2.121206 4.1299067 -3.710488 -1.5858723 2.5074093 -1.899841 0.24123535 0.88505137 -0.30951136 -1.944413 0.5699112 0.40875787 0.3858488 3.614338 0.98644847 2.5029814 -1.4632046 -3.7827961 -0.400214 -0.47322172 -1.9934314 0.97061586 -2.5512795 5.3288083 1.6431602 -2.0751204 -0.55196655 -1.2837869 1.9514 1.9053478 0.006600678 0.10737419 -0.88805234 4.3258915 3.6512785 -2.5579689 -3.9281406 1.3982422 -1.6790612 -3.149722 1.4679366 1.7132502 1.1837443 -1.6010362 -0.39032552 2.0362384 1.502069 3.7986574 2.3462148 1.6268666 -1.3390082 -1.5775055 1.1279392 2.4947288 1.2044882 0.937536 -1.0466571 -2.6726675 -1.0447106 0.5530633 2.2436025 -0.8786715 -0.97913575 1.8431545 1.5039067 1.8689425 1.817277 1.2818763 0.49631724 0.1264758 -0.53404945 2.4402676 1.1941992 -2.839688 -0.8106976 2.2546458 0.29605663 0.0354316 0.8797938 -2.0486677 2.046518 -3.5199509 0.36906403 -1.6130451 0.9368907 -2.7703314 2.0119035 -0.19757266 1.227848 -3.2416763 -0.18470255 0.6943939 1.0153992 1.9318461 -0.58762 -1.1652938 -0.71302074 1.1705348 1.0203967 -0.60154164 -0.06518057 0.8395104 -2.2204223 -0.22357246 -0.4546834 -1.4037 0.8451781 3.7080805 0.8928829 -1.2564354 2.5517983 -0.86940527 0.8777238 2.5609875 -1.6656514 0.8384996 -0.36787146 0.7465259 -2.6657946 -0.28318352 -0.3437548 0.20165148 0.28676027 1.9121865 1.6071547 2.4815824 -1.8262501 -0.8765693 0.5561321 1.2835288 1.580787 2.0223649 0.3444233 -0.76018727 -0.5595031 -0.8272971 -0.054294117 -1.5535289 -0.38791686 1.2007105 0.16868567 2.5772061 -0.881473 0.38856062 0.44874865 1.1736252 -0.9846405 4.1053143 -2.45924 1.9451002 -2.0858629 -0.7294778 -2.8125403 0.23511623 -0.10082862 2.5198042 1.6641849	(-)-ureidoglycolic acid is the (-)-enantiomer of ureidoglycolic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (-)-ureidoglycolate. It is an enantiomer of a (+)-ureidoglycolic acid.
11527333	-1.8394837 0.9799563 -1.4222153 -3.4011815 -2.2587864 -3.280668 -5.593926 -0.028123252 -2.2925496 -0.50868994 5.9275184 -3.1395388 1.532428 2.6784084 -0.0560461 -0.9320153 4.3424163 0.40018862 -11.54291 3.6205873 -5.0428433 -2.5081367 1.3293134 -6.524364 -3.1247656 -1.5602936 0.78237665 7.646756 -1.577021 -4.4048247 0.035768226 -2.6104867 3.9507632 8.110504 2.5414357 5.1972003 3.9655385 0.6841319 0.4755375 0.38822362 -1.8777212 -0.7262751 -0.33169848 -6.1113033 -3.6436253 -3.1199825 6.798958 -3.982673 -1.2622913 3.9046865 6.4427795 2.2204018 4.755426 2.4095104 1.1909224 3.8788886 0.060914002 -2.1339035 -2.617239 -2.239225 -0.09313978 -1.5398879 3.547937 6.0306945 -2.3018289 1.665409 4.3897395 2.7400067 -0.8815535 3.1446736 -0.28937614 7.808969 -3.9858913 0.14706355 -3.7963614 1.0145197 -3.55473 1.5319349 6.3834195 7.4226294 -0.78761274 -0.69496596 -0.6257742 4.275135 0.13511579 -4.193847 1.2477382 1.2309108 8.563402 0.6689209 -2.3859324 -6.4694004 -0.18821639 4.432462 1.3324397 4.469227 0.27303004 3.4133055 -4.221644 2.4535198 3.0816987 -0.3066312 -1.4822742 -2.0927043 -0.15338612 -0.31100166 -2.737343 0.8206093 0.10157153 5.4262 -4.157432 -7.811225 -5.232736 -3.9598343 0.69439447 -1.464719 1.7934481 3.8833709 -0.6383966 3.9614615 1.2425926 -5.08508 -1.4936254 -1.3137522 2.6509666 -4.9765005 6.9909477 5.2311683 0.3964736 3.6555772 5.0817776 -3.008316 -7.902967 4.448329 4.336584 0.69327915 -2.9520748 -0.48161858 4.852666 1.8513939 -2.575941 -1.7127668 2.4408042 1.3553344 7.1693196 -11.427153 -4.7723894 4.2039537 -6.852214 -0.3676048 2.492878 -3.9207299 -6.2597847 4.2142406 1.8191837 -0.2645956 1.8383384 0.78886986 -0.76653045 -3.8460658 -0.004031606 -0.4959997 -3.542931 -3.2692864 -0.20488763 -3.6857214 10.810335 5.496988 -3.342314 -2.6946874 -2.3931465 3.3044767 4.5389647 -2.4605744 3.0954738 -6.203079 6.372515 1.2317892 -7.075403 -3.3165083 6.2871733 -0.49852145 -1.5410712 0.41416073 3.9382513 1.1566302 -5.947958 3.1892705 0.2370876 1.7448566 7.78577 1.641001 -0.49728632 -4.3190765 -0.11640329 -1.3590637 1.8877848 -2.9743326 1.2309146 -1.2728795 2.5583396 -4.949825 3.4131715 0.8946273 -1.774234 0.57994235 -1.3846438 -0.90888494 4.669562 -0.4414283 -0.6637916 5.7819433 1.4289597 1.6102448 4.3636694 3.5903194 -4.2091994 3.846037 0.70466447 2.4572942 5.1334405 -5.5432887 -3.7316425 -2.187979 -5.1141725 1.5061402 1.7563214 -3.922277 0.8093516 1.1256799 3.229152 8.454032 -0.60878575 -0.50250906 0.022009224 1.127969 0.17532293 1.3740743 -0.661151 0.8817208 2.3723948 -2.198851 1.4389068 0.7122315 -0.9603191 -0.1054768 3.416426 -0.2617252 -6.4461675 1.067372 1.9239388 5.813195 5.980334 0.1175285 -4.9863033 -1.5446445 3.4556231 -1.9488498 3.258114 -1.7163267 -1.0121176 1.6770681 -3.971114 0.50426435 -3.3559334 -1.6147946 1.8295119 2.1595762 3.8372145 0.056210354 2.5137277 -4.5577235 0.7565998 8.022605 10.163111 -6.439424 0.7866694 7.3260827 -2.5303383 -0.79567134 -8.959578 -4.353711 -7.2020674 5.1084785 3.649218 1.7767394 -0.3452379 -1.6406646 3.181767 0.13586779 5.760428 3.8785682 6.0226073 -6.6821265 1.1963551 -4.9245214 -0.097926095 5.9835954 1.7309659 1.4207085	Diclocymet is a diastereoisomeric mixture comprising equimolar amounts of (1R,2S)- and (1R,2R)-diclocymet. A fungicide used for the control of rice blast in paddy fields. It also shows some activity against paddy field insect pests including rice water weevil and rice-stem borer. Diclocymet is moderately toxic to fish. It has a role as a xenobiotic, an insecticide, a melanin synthesis inhibitor and an antifungal agrochemical. It is a diastereoisomeric mixture and an amide fungicide. It contains a (1R,2S)-diclocymet and a (1R,2R)-diclocymet.
87840	-1.4476391 3.9695075 -3.1198072 -2.954057 -2.4216635 -4.5368133 -6.8443847 2.752627 -1.8053931 3.0571897 7.217634 -7.201497 0.31392515 10.418349 4.7510533 -2.7326171 4.975067 0.03690873 -11.030216 2.3321738 -2.6288965 -3.1892788 -2.3569252 -5.6667843 -1.1301419 -2.6306374 -0.53862107 9.368127 -3.0100055 -4.2112846 -0.5203693 -0.18615696 3.7258067 2.808482 2.1919293 3.5152369 0.8904111 2.4450145 0.4815978 -1.7283998 1.1899064 3.2233586 0.9830802 -6.1868143 0.4117612 -2.211163 6.307403 -3.73553 1.0319417 2.9888942 6.363775 -1.69249 4.035564 5.3456736 -0.7896732 -0.35751626 -3.8051941 -6.113508 -4.0653486 -2.750415 -0.106534615 -0.7043614 -1.8943981 4.130424 -3.2971594 1.4815888 1.2724626 -0.6843504 1.0619226 2.8295887 1.4607004 0.61865735 -2.4601688 1.604527 -2.3806593 -1.8160638 -4.8656116 7.782589 5.768812 4.991094 -1.1244518 -3.9586391 0.16208255 1.3949578 0.38315892 -0.5603598 0.33761677 -2.6427548 7.537344 -3.257359 -2.743643 -4.5771966 2.162411 0.34421036 1.1883277 1.5068951 2.1949654 -0.24399503 -2.256474 -0.15648504 -2.1618762 -4.797771 -5.9095354 -2.1736822 2.4611275 2.2212896 1.8427106 -5.1125946 1.7957252 1.5818574 -2.12928 -2.0899544 -5.9849105 -2.0163796 5.4187737 -4.5380816 1.0452894 1.5878212 3.3033576 6.855815 2.6304617 -0.7046817 -1.6098595 0.92929596 5.566816 -7.82885 5.6426167 5.8781295 -1.4659445 3.3920026 4.8790627 0.7939363 -8.052959 3.1682286 8.89268 2.5610905 -1.6561459 -1.8109627 3.7621224 7.774668 -3.9063365 -1.2393892 -1.8484262 5.115928 8.599115 -8.187423 -1.7915255 2.1505857 -6.293223 0.868589 5.5210648 -2.3125122 -11.975213 3.2637403 -0.039612554 0.06513277 4.3073215 2.829908 3.6176784 -7.242201 -4.51601 0.2755945 -3.6670527 -4.9843717 5.557381 -4.04333 8.030251 5.881847 -4.6796317 -2.1513088 1.163948 1.9677714 4.9446626 -0.58868116 0.55288875 -2.9140282 4.4976487 2.79466 -4.323559 0.25244766 4.6031804 -0.7863166 -5.981722 -1.9742646 3.367703 -0.7628261 -5.419925 3.297329 -1.3769531 -0.3403377 5.3555317 -0.8091379 1.5699961 -1.1722443 -2.4118493 -1.0935807 3.7336755 -1.5874836 -0.97958463 0.3760128 1.7607118 -5.6928163 0.9989688 3.0551977 -0.09305407 1.7227409 0.18217883 -3.030762 5.101607 1.5364416 -2.5140266 5.293669 1.3183511 -0.29341388 5.137167 1.7449101 0.049491145 3.492708 -1.1220618 -1.6951123 2.4794133 -6.0978885 -5.842765 -2.9795592 -6.4914346 1.3087611 5.844655 -2.5005295 1.09679 -2.647923 2.0780532 6.99485 1.5264041 -3.1206298 -2.2805548 -0.43993458 -2.123494 0.38959268 0.07797007 -3.0643842 1.190944 -4.779521 -3.4616654 -0.66525304 -0.89118135 -0.13773558 3.9250047 1.3484875 -4.7028003 2.410586 2.168342 3.2584903 5.322273 -0.6865024 -3.919348 -0.8224082 2.126777 -4.515224 0.41641128 -6.2122273 -1.4393855 -5.002421 -5.6777287 4.7649484 -6.356507 2.1292982 -2.375148 1.6321748 0.61068344 3.8509445 1.6653748 -3.7727795 0.7954965 7.5123057 8.9648 -2.1433454 2.7986586 4.4856267 1.2610114 -0.94458395 -9.712626 -3.2201524 -6.4012303 5.16024 3.982009 -3.4569042 2.416703 0.019093066 6.3010383 2.0638971 2.5017498 2.4307907 8.645818 -2.316394 2.2760618 -4.5540333 0.84564376 1.0243354 0.5348838 4.2386937	Acrophylline is a quinoline alkaloid that is furo[2,3-b]quinolin-4-one bearing additional 3,3-dimethylallyl and methoxy substituents at positions 9 and 7 respectively. It has a role as a plant metabolite. It is a furoquinoline, a quinoline alkaloid, an aromatic ether and an olefinic compound.
56927942	0.5885223 9.043959 5.045949 -0.5868294 0.45746657 -19.136486 1.349985 1.5803664 10.902197 4.365315 1.1054027 -5.5735736 -9.5834675 7.9245286 4.1999593 -3.6563177 4.185217 -6.3056355 -21.583792 10.542343 -7.156388 -13.301234 -11.12104 -4.321368 -10.021698 2.3797126 1.1788344 5.076661 0.5539632 -4.9578786 0.65297186 -1.4372857 2.7524183 7.812541 16.534555 0.29816982 -3.0848694 8.921396 1.0286337 -0.35404903 -11.814183 2.5890288 -2.3600876 -0.12750633 -3.5195458 2.2661114 0.8222811 4.9121776 -1.7544775 15.886093 8.734742 -3.4861157 9.256611 0.9423154 13.706502 -0.4446875 -3.0646174 6.278637 -5.2740784 -2.6160834 4.125848 -7.114484 0.752329 5.267173 -3.2968745 0.031728953 3.1868997 3.4589374 -0.3019861 -7.7685986 0.7306563 5.155387 -8.594242 3.9300263 0.52287036 -4.9848895 -15.003526 9.960246 -1.3630751 1.5711938 -5.9882193 -7.788395 -4.674649 0.6161717 3.208136 -1.0147073 10.416301 3.4467666 6.7305503 -2.901827 -0.8011011 -0.78623354 -0.13745786 0.45648184 -2.354257 -3.6174333 9.68443 2.8544462 1.385087 -2.7984953 9.070028 0.8292209 -12.041861 -1.0091777 5.990923 2.8204908 0.023044422 1.2956442 3.5969694 4.057049 -7.8664746 4.0283613 4.44716 -1.7700653 14.447699 -6.8026137 -4.0980186 1.8059986 9.872651 6.3891273 10.762159 2.0493388 -14.371698 -2.2312686 4.6355476 -17.13992 13.741373 7.977104 -9.919891 7.6545615 0.38044342 3.2503195 -10.062168 13.018042 19.390223 4.590688 8.276896 -3.2216134 13.188877 11.626131 -6.619295 0.34042937 3.0710254 4.018962 20.061852 -6.616293 -6.2609386 15.404001 -11.234058 2.8958616 9.825452 3.9849744 -10.114054 0.6997162 -0.11978454 6.576479 16.173897 9.808367 16.455698 -3.724669 -14.34166 2.6820126 -8.294674 -1.2494161 5.2913327 -3.7835586 24.731379 5.490732 -10.14087 -0.03340499 7.9727592 10.994827 7.4327583 -3.7003286 -2.7834785 0.47247693 11.588426 9.819214 1.1487294 -0.9567331 -9.675495 2.6510108 -8.849298 -1.1121316 0.7495986 -4.1635284 4.390523 -7.411769 2.9221442 -1.1371243 5.50598 6.8531036 2.1134357 5.7954955 -1.8535457 6.4542813 2.2205741 0.44403923 -0.8300733 1.2777317 -1.0103801 -1.7620332 6.464911 12.600441 5.820594 0.47028363 -2.684535 1.5641387 1.9909098 9.519061 1.7171094 -2.0474262 -7.7807302 -3.059548 -5.4762278 5.5103064 -1.2282245 1.8062757 6.345332 -5.1027637 -3.6282592 -3.4945154 -0.27747327 8.499623 -3.1460972 -10.465799 -7.444301 1.1525674 3.8908052 2.177376 -0.11985879 3.6149027 2.8225129 2.455682 -2.0846312 -0.1421163 11.62794 -2.0049782 -10.597387 -5.134706 -2.4285314 -2.1216068 -1.2679342 -2.3705082 9.59851 2.543045 0.3113451 -4.7269435 -0.5701895 -1.9562852 3.2338386 2.323175 -5.106964 4.1278424 6.6327457 8.095963 -0.58247614 -13.613007 -5.756728 2.9428458 -6.141864 -4.5023913 3.5937161 -0.66325414 2.8614058 -4.3301277 5.83648 2.9781587 7.6958117 -1.629463 0.84160185 2.50473 2.3166103 -1.5041151 14.597412 13.260212 0.10590795 -8.48675 5.319092 5.91332 3.418187 -4.8241134 -0.9429606 -0.97843844 8.754982 -8.59813 -4.3636045 -5.2551627 9.499531 2.8011544 4.1810865 -3.674317 14.310039 -1.8365172 4.2530494 -11.297108 -3.054613 -1.6969374 7.648315 4.4021626	Maltose 1-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of maltose 1-phosphate; major species at pH 7.3. It is a conjugate base of a maltose 1-phosphate.
2000	-1.9846561 3.307441 -0.44099683 -3.903302 -0.39065304 -5.8840294 -2.2239861 1.8252711 -3.0939898 1.4276397 3.293043 -3.1111405 0.49185982 0.9484325 1.322679 -2.201483 0.5271427 -0.51340616 -4.9352756 2.8090641 -3.7407558 -2.416265 -1.5400777 -4.105218 -0.45545015 -0.6515194 1.3261117 2.9843323 -1.4080249 -4.18279 -0.9374351 -2.1893961 1.3877255 1.7645861 0.04791825 3.534901 1.4638952 1.6928818 1.0765206 3.2593205 -2.0046406 1.7792926 1.1435425 -1.6416479 -4.2622695 -1.3835423 2.4974947 0.29505542 -1.7296394 3.641534 4.504806 1.1295717 0.92038375 2.8580265 1.5440363 -0.7976482 0.10745165 -0.7538645 -2.0421247 -0.29160985 0.042631 -0.80455095 2.0886202 2.0876164 -3.1608863 3.8100648 1.0433978 0.03796211 0.14219122 1.4494767 0.25387686 3.3440757 -3.8568811 0.5681087 -2.0263999 -0.69609964 -3.0845995 1.3937302 1.0703526 3.7461293 -2.2377572 -2.596264 -0.11639726 1.8289182 0.8083502 -2.3817484 1.0965999 -0.052646637 3.7250128 0.34039634 -0.22295687 -2.406177 -0.4056609 2.6663501 -0.18455109 0.5094597 0.4041835 -0.3443081 -4.9605403 -0.60091954 0.14615202 -0.31501907 -3.357588 -3.280075 1.1174635 -0.7123249 -1.364891 -1.7406998 0.6644289 2.13309 -2.2227798 -3.7072024 -4.024448 -0.6368588 2.0595691 -2.8087618 2.8342476 3.1674361 1.0126135 3.6636097 0.17915119 0.0612188 -2.6670702 -0.7627752 4.7490153 -4.376255 4.47815 6.013586 0.041101158 0.4419608 4.9086027 2.0453436 -5.780961 3.8208258 3.9733994 0.7604268 -2.4736235 -3.0058753 5.353069 1.4908521 -1.1694146 -0.57228255 0.5113682 4.1615715 7.7756267 -6.794779 -0.67251194 1.7185968 -4.1260943 1.0499966 4.2542353 -3.2143319 -6.6523643 1.9586744 -0.37781653 -0.18674369 3.6894479 0.85174304 3.536246 -3.8376253 -4.575615 -0.06331572 -2.5030098 -3.4333918 2.1386096 -2.9548957 7.957098 2.6718783 -3.2924078 -0.91515756 -0.31495756 1.4908136 3.5809224 0.7319794 0.9884544 -3.2975934 7.2077 3.7995892 -6.465754 -4.9089622 5.2967324 -1.0425555 -4.4737787 1.8045226 3.320109 2.161991 -4.3594465 1.7668271 0.083967075 1.2942185 5.503934 1.113847 1.3166815 -3.500094 -2.3873105 -0.38155192 2.360377 1.5892519 0.57890683 -0.90255755 -2.171757 -4.705701 0.55442834 2.8665912 -0.46655005 -0.5499284 2.8176773 0.12936407 3.706781 2.8474169 0.16847749 2.819148 0.84852725 0.09890677 3.2073743 1.7349662 -4.6230307 0.47004896 1.8110352 -0.94292784 0.82522357 -1.3237258 -4.4017806 0.4516474 -5.4898343 1.2206984 1.738755 1.1992774 -2.2905273 0.9005419 0.50840336 4.1983685 -1.7884204 -1.5098879 -0.04097712 0.9264212 -0.62402767 -0.13602833 -1.06106 0.06727335 1.1140318 -0.7150111 -1.2672932 -0.5468252 0.19816434 -3.1988075 0.74436295 -0.842321 -3.9667358 1.7178504 2.7820532 4.1118407 1.0011506 0.7499236 -2.949008 -0.18689503 4.0829687 -2.4117463 0.91825986 -2.4383702 -0.32946706 -3.1367168 -2.7900052 0.7835423 -2.661781 -0.53295827 0.23631361 1.7042297 2.527339 0.026205383 -0.017989114 -0.5739043 1.9586787 5.6071887 6.173131 -2.1739144 0.3889268 2.597473 -1.0986322 -0.11025982 -4.9633636 -2.185147 -1.3432217 3.9194777 3.947911 -1.4693904 2.8207183 0.18491437 3.4169507 -0.46990424 5.261277 -0.7295247 4.1276774 -2.5840912 -0.29305995 -3.7394013 0.37689835 -0.17982233 2.2477653 2.4369254	N-acetylphenylalanine is the N-acetyl derivative of phenylalanine. It has a role as an antidepressant and a metabolite. It is a N-acetyl-amino acid and a phenylalanine derivative.
7016078	-0.6720166 2.9527934 -1.6831872 -5.395133 -0.6790823 -7.3968883 -0.8478763 2.5164912 -2.8956292 0.7576614 2.1208653 -7.4883747 -0.3981711 -2.0748806 -2.5776818 -3.2895813 -1.2771629 -2.4644103 -7.416768 2.8340244 -5.5274043 -4.430478 -1.8250846 -4.297013 -2.323 0.57887936 2.4667075 3.329494 -2.7702377 -5.4063363 0.990512 -3.2634923 -0.7374074 4.9705367 3.320596 2.5877085 -2.3844266 2.7547843 0.14683671 6.2676845 -2.0655813 0.26330185 -2.0321927 -1.2739143 -8.154676 -0.6532576 -0.5990653 2.3073194 -1.5283445 4.9477816 3.628607 1.9719981 0.059170417 2.848926 2.4200807 0.03315893 3.0594096 0.27401674 -1.1023808 -3.5445025 -0.25842002 -4.0577865 5.594997 4.2001724 -5.2363405 3.7172494 5.157689 3.816512 -0.7766537 1.0015717 1.0671853 4.8704357 -6.720107 -0.8924078 -3.1185555 -0.89604217 -3.0540917 0.094041616 1.3978884 6.550768 -5.488439 -2.155926 -3.5527616 5.0861998 4.4915524 -3.6233976 -0.35550898 2.9299164 4.1799545 0.2959167 -2.331978 0.47686887 -1.8237373 3.1767318 -1.584396 2.4812033 0.33311698 -0.30815777 -3.670096 1.6555051 2.6429403 0.76863503 -2.5047398 -2.5943308 -0.12351368 -2.9080632 -1.8665137 0.7522324 -1.8047131 2.8006744 -3.2621267 -3.5171523 -4.898291 1.051655 0.92862153 -1.1761323 3.047775 3.9270976 1.6563914 4.373689 1.2581466 -0.027185008 -3.6278162 0.14735572 0.941413 -4.4513097 7.283579 7.3768253 -0.45454642 0.12751006 8.393074 0.0047247186 -4.6636167 4.9593115 3.7542114 -2.0528533 -2.3242223 0.63566303 9.269225 -0.1232101 -1.5576376 -2.45975 -0.43526796 3.6292017 6.6461267 -7.3782387 -2.265585 4.0854983 -4.452341 -0.35649145 1.0181265 -1.043319 -4.577836 2.562213 0.11827298 -0.36787504 4.6025276 3.4596703 4.5079803 -2.555834 -5.62388 0.15694782 -1.532148 -5.244691 0.8773086 -4.9658804 8.2695465 2.9216137 -2.7683744 -0.64165163 -2.8392942 4.814883 2.2630842 1.3853958 -0.71557397 -2.9483511 8.091334 6.5833592 -7.1776824 -9.742328 4.080704 -1.8769181 -4.015544 1.4513426 4.466351 2.6122072 -3.032298 1.0923514 3.9062335 5.1290975 6.3875513 5.6983604 2.2164738 -3.9641984 -2.0287254 0.6876127 2.9496627 2.7875006 1.8708653 -1.0397646 -4.0891395 -2.2812326 0.6785534 3.5923376 -0.870684 -1.405644 4.256436 1.7333211 4.0962257 3.0477357 1.8413986 -0.34746528 -0.3465898 -0.61546856 1.7104921 2.1443305 -4.188296 -0.41835916 3.0338318 0.7101933 -0.5757605 1.9459592 -3.6137288 2.6447213 -7.9784827 1.2412169 -3.1217155 1.2452807 -5.90514 4.602884 0.70764714 3.10272 -5.86333 -2.556727 3.0412028 2.3434138 4.113596 -0.9796909 -0.90072477 -1.011173 1.1178151 2.7251108 0.40097025 -0.57223386 1.5875494 -2.875055 -0.901587 -0.31461415 -3.1693084 0.7434931 5.4817405 1.9842048 -2.397484 3.2625384 -2.235193 1.4495678 4.811668 -2.4312248 1.790528 0.21621993 1.252694 -4.6209936 -0.66614753 -0.03346041 2.4196367 1.797654 3.1911523 2.999934 4.412986 -2.276294 -2.0490718 -0.73394406 1.6119231 3.217479 4.5139523 -1.0894339 -0.22668345 0.6159556 -1.5747732 -2.1177735 -4.90535 0.09318982 -0.026402175 1.7743937 5.081887 -0.7913063 0.53125423 1.2847344 2.2054107 -2.0788746 7.879405 -1.3479915 3.4072585 -4.162206 -2.2546318 -6.037287 0.67755455 0.8688822 2.4904497 3.1098597	Leu-Asn is a dipeptide composed of L-leucine and L-asparagine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-asparagine.
16865	-1.1912718 2.961495 -1.4726448 -2.0758326 -1.0368075 -5.351334 -2.3955991 2.1076307 -0.8471352 1.2018204 2.659041 -2.9553416 0.6937936 2.324828 2.0284195 -1.0579368 1.1762588 -0.27674377 -4.9119253 2.4246452 -1.7542603 -2.768889 -0.44253486 -4.374149 0.025689485 -1.7753036 -0.2635151 4.3188157 -1.637796 -3.452256 -0.34424487 -1.3113607 1.6899949 2.6030369 0.3261771 3.3139389 0.9699615 2.0829644 1.1154902 1.0785944 -1.614443 4.2942595 0.82941854 -3.3234844 -0.91961217 -1.4531277 3.3650746 -0.8996758 -0.7499599 2.5039232 4.7762456 -0.18306097 1.5444973 2.4252627 0.95583737 -1.0574582 -2.0073051 -3.023905 -1.7207638 -0.27010563 -0.19530743 -0.6944757 -0.54896235 1.2626334 -2.5373456 2.4560926 0.96360713 -1.1184909 0.12062107 1.6276953 1.5557008 2.0189047 -2.2478929 1.05913 -1.9475107 -1.5714635 -4.808406 2.0921855 2.9659286 3.319722 -0.16214253 -2.9679365 0.04987727 0.2751705 0.21083683 -1.8811991 -0.16235101 -0.2783689 3.4891496 -0.60114795 -1.3844243 -2.6131253 0.07928085 2.3503408 0.51150656 -0.16249484 2.362379 -1.3791033 -3.0478325 -1.2476499 -0.55333006 -2.2906427 -3.3444889 -1.6615031 0.72880226 0.67959374 -1.2839588 -3.6180277 0.3509114 2.0991235 -0.69294256 -2.427953 -2.9941447 -1.3307471 3.1423688 -1.7080231 2.8799949 2.469199 0.6725417 3.0365689 -0.040331647 -0.6485516 -1.0921736 -1.473458 3.322911 -3.64334 3.7649062 4.0986547 -0.31185073 1.6457266 2.9593723 1.7273223 -5.5063634 2.1206133 3.4395828 2.3301306 -1.650359 -1.4049451 3.6129005 3.4948595 -1.6197425 -0.67531073 -1.456224 1.7427726 5.883557 -5.894715 -0.95991445 1.4633374 -3.0709035 1.4876611 3.3574145 -2.2841098 -5.861598 0.98789316 0.9613333 0.21537681 3.0296273 0.37352517 2.5187182 -3.599109 -2.9733005 -0.35636732 -1.1339732 -2.2926776 2.2878237 -2.5827842 6.0665617 3.5734537 -4.5288587 -1.1020449 1.4536053 1.0532181 3.1585104 1.1313379 0.65453327 -1.7228541 3.8316474 2.436226 -3.1068046 -0.99999475 3.7648675 -0.6043801 -4.6182966 0.089863375 0.95587605 0.46586153 -4.609496 1.3758106 -1.0796415 0.24025097 4.3851213 -0.3336307 1.2571303 -0.5370908 -2.291768 -1.4836104 3.6879618 0.7497395 -0.2627545 -0.4081454 -2.0950687 -4.1397367 0.2821557 3.0517519 -0.0901798 0.5450934 1.7676365 -0.1644532 3.749184 2.717884 -1.2001429 2.6628027 0.7951087 -0.53690445 3.5053098 1.5104195 -2.5192773 0.6743969 1.9301337 -0.9990225 0.8582291 -1.620027 -5.594832 -0.2681179 -3.8509636 0.96687704 2.3824637 1.0989356 0.26600906 -0.4233862 1.7814007 5.514135 -0.5652627 -2.2952473 -1.0507729 0.99497247 -0.68152887 -0.30437928 -1.3128381 -0.8849856 0.27940482 -0.43531755 -1.1556199 0.42302117 -1.3098946 -2.9740603 2.6609187 1.019037 -2.9058225 0.8152704 1.7366346 2.9000494 1.2489278 -0.46374947 -2.6809275 0.20806527 1.754864 -1.850604 0.80844724 -2.7230053 -0.7255628 -2.1513705 -2.4033556 0.41122225 -4.121666 0.0013621598 -0.96548617 0.9038999 0.89951086 0.55761635 0.576325 -1.034553 1.2803015 5.653994 4.898997 -2.5388093 0.48211616 1.6123761 -0.13475034 0.3306937 -4.8035746 -2.8830225 -1.4925284 2.6027446 1.3996421 -2.2001753 2.7350655 -0.799422 2.5361378 0.15238738 3.2162075 0.5158733 4.1002398 -1.9339445 0.5401527 -3.8807118 0.7192336 -0.34822738 1.962607 3.4691186	4-acetoxy benzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by an acetoxy group at position 4. It is a member of benzoic acids and a member of phenyl acetates.
121232659	-0.68146545 3.523913 0.767146 -2.2082195 -1.530766 -4.0537214 -2.6739967 0.8628079 -2.0331807 1.6861123 3.3983583 -3.4200253 -1.2237458 1.2161958 0.61676997 -0.44587326 -0.30552733 -0.5335963 -6.375414 1.8709649 -2.7575488 -2.2698958 -1.6268121 -2.1255062 -1.5263395 1.4612945 1.3809718 1.6223117 -0.8816187 -3.1309652 1.0042875 -2.1856043 -1.1642481 2.1967747 3.406629 2.1491747 -0.8599106 2.1367595 -1.3584921 0.67229307 -1.4585978 -1.1679097 -1.0486932 -0.6442577 -2.0877886 0.84810984 0.2251403 1.5651385 -1.6106771 3.4542928 2.26197 1.019885 1.5404725 0.6480814 1.4122399 -0.08309984 1.0464717 1.6436806 -0.83392966 -2.1450746 0.6150555 -2.6915357 2.553498 2.101163 -1.1398612 -0.20034687 2.4182289 0.2377285 -1.0522611 -0.3400884 0.9903387 2.3560233 -1.6503803 0.3452736 -1.5978441 0.17829429 -1.6293519 1.148716 0.5479192 1.5541582 -2.1573272 -1.2845995 -0.13441166 1.6325736 1.4584581 -1.9354644 1.6759429 1.6950777 3.6732204 0.07932109 0.14341426 -2.030864 0.06190764 0.026459845 0.9451405 2.3689797 -0.4309804 0.41244432 -1.5686575 0.6549606 1.9542887 0.3930594 -2.219405 -1.9748869 0.8688421 -1.2468586 -1.5277559 3.3126862 0.4121642 0.5139368 -1.5347812 -1.6850085 -1.6652354 -1.2817146 2.0965106 -0.99260116 -2.1032145 1.8942437 0.94282246 2.5402124 1.7529649 0.9434643 -2.1759105 0.8827229 0.6536103 -1.9539443 2.586537 3.996291 -1.7216483 1.3994428 1.9917567 0.91000205 -2.1223848 1.4383738 3.346632 -1.5752659 -0.6844544 -0.35373107 4.696143 0.33565617 -1.8002608 -0.28668267 1.4523733 2.1486592 3.9718049 -3.8673573 -1.1436622 2.5221362 -1.7804885 0.3846019 0.8101101 0.08243476 -3.280454 1.205414 0.44085616 0.38795507 2.0320592 2.6837463 3.3675272 -1.034006 -1.9705693 -0.03826093 -0.45782524 -1.802401 2.1556675 0.2546454 3.7848246 0.11908026 -0.1535211 1.9050721 -0.03367065 3.2588403 0.84445906 -1.5869193 -1.5970467 0.99053824 4.4603653 3.1433804 -1.8666503 -3.4048035 -0.92064583 -0.7805 -3.062228 1.0628055 1.7685962 0.3850421 0.50613606 -0.369611 1.7254527 1.4025635 2.1578224 2.880998 -0.12852176 -0.7300552 0.7234297 1.6870465 1.431763 0.8546575 0.58322275 -0.3517653 1.1636518 0.59449935 1.3672087 1.1241536 2.2913914 -0.54098964 -1.0582308 -1.1702859 1.2071357 -0.024850115 1.7291148 0.4071738 0.42966443 0.31536734 -0.2451449 1.6190197 -0.71550936 0.74082613 1.974179 -1.6434987 -0.4538933 0.13249011 0.39584222 1.7508084 -2.9349365 0.060828414 -1.9346828 0.87865657 -1.372105 2.4353235 0.35753167 0.9251995 -0.8000251 0.22377817 1.6514938 -2.30046 1.0504473 0.47562334 -2.8883872 -2.0197651 -0.1187885 -1.4246961 0.4700743 -1.4687247 3.4338803 1.5614055 -1.6644073 -0.93413234 -1.0273714 2.0910535 2.5791976 1.3608191 0.7735226 2.8798914 0.8114794 -1.6777718 1.3457522 -1.4526685 -1.4202409 0.60148907 0.9018622 -1.8805887 0.09936711 -0.22442727 0.5062339 0.7367127 2.605724 0.40755874 2.5103066 -1.7598306 0.49228603 -0.23918995 -2.4415817 -0.8221725 3.44342 4.172802 -0.3302638 -1.1367239 0.9466858 0.47593385 -0.22640726 1.2503481 0.41494495 0.9811083 3.9190304 -0.23321815 -1.7950968 0.9577386 2.870359 1.7037203 1.5672678 -0.87539524 3.206673 -3.4247394 -0.36219358 -2.9672346 -1.9356 0.6101648 2.2173412 1.0271552	4-iminobutane-1,2,3-triol is a triol consisting of 1-iminobutane with three hydroxy substituents placed at positions 2, 3 and 4. It is an aldimine and a triol. It derives from a hydride of a butane.
5326566	0.571483 6.6647143 -4.517134 -2.2988343 0.15689582 -2.3418992 -4.2191052 5.101884 2.6276197 0.5762971 5.0135636 -8.421044 1.4094251 13.552667 1.6921281 -3.0978227 2.4112759 0.5463853 -11.503224 3.2120538 -3.7263117 -3.8352883 -1.2775185 -3.6599493 -2.8968232 -0.83679175 -0.41995752 4.9270525 -0.66956836 -4.563373 0.7207003 0.5422006 3.9578593 6.708008 3.4652321 5.4022436 0.7021609 2.4741132 0.9912559 -2.6191628 3.2048352 2.6338706 -0.9333843 -5.8346753 -1.9780095 -0.0063512027 5.815616 -0.6720842 2.761967 2.82268 4.7034016 -2.621777 0.69558007 5.2750163 -0.41884866 -3.0174408 -0.5397858 -5.824331 -4.1158266 0.17546064 -3.0267956 1.797557 0.8853588 0.6873059 -4.0534606 -0.24021155 -1.4538953 5.9284897 -0.54806054 1.1196465 1.7748166 0.52216655 -3.7392035 -3.90811 -2.1755495 -0.037594505 -4.796614 5.4267755 7.772054 6.0842943 0.7230047 -4.982231 4.2110605 2.86554 -3.6121585 1.2701592 1.1833112 1.2201661 3.8217585 -5.8878117 -4.2852755 -2.2757952 0.38401404 0.36625496 0.078009024 3.1337068 0.63353866 0.21127084 -2.6813328 1.5695522 -3.8048475 -6.0166183 -6.4228306 -0.37547934 5.2572885 -1.3876373 2.4076993 -2.5753675 -0.10614912 3.3956099 -3.547522 -2.3602376 -3.3778505 -3.8772187 7.103556 -2.8106325 5.034332 0.5881964 2.4453673 5.973224 4.5935698 -0.9455529 -8.927885 -5.086786 6.826129 -4.1776 9.957787 1.1826649 0.39261866 4.1412435 4.598747 0.5294024 -9.42948 1.4852555 9.998196 2.544486 2.5710208 -0.96313417 5.6855226 10.186973 -1.2948959 -4.8794355 -2.433012 6.161181 7.3188276 -1.7680104 -2.452319 4.63056 -6.7727866 -0.25568634 4.583153 1.2332221 -16.298773 -0.24828608 -1.7535233 -2.5874815 6.0635653 1.6165979 -0.19173947 -8.466654 0.4333964 0.13929118 -8.890885 -2.7819753 4.9489512 -6.642912 6.648227 4.638923 -1.2020899 -1.1230735 -1.3594041 -3.0642369 6.703032 -3.9972925 3.0488968 -2.6075704 3.8943398 1.3188124 2.1798196 4.172104 3.022667 -1.0805157 -0.56840855 -1.4665197 5.4522614 -3.9697065 -5.321049 4.211095 -0.11891918 -2.4309816 8.4306 0.65975785 -2.3308818 -3.2642598 -4.6699133 -1.4087965 -1.5681485 -4.277422 -1.8707677 -2.4571912 2.4785118 -5.769073 2.0576186 3.1267285 -0.36313242 4.066139 -0.06696125 -4.3011374 6.9313493 2.4709625 0.3162471 8.21468 3.4846604 7.4238753 5.411359 2.8130434 0.9611261 5.5750475 -2.972445 -2.422594 0.7988198 -11.378735 -6.3848906 -2.4807007 -7.5671906 -2.469558 6.5652 -7.042781 2.1319494 -6.8601127 -0.15655473 7.494714 0.45157114 -3.7711093 -3.0347056 -0.122673035 0.8848317 1.1725254 4.5168695 0.13112566 3.5923452 -8.408736 -4.399965 -0.9096523 -0.33072373 -2.385877 4.490324 1.5456651 -1.2249106 2.0642307 2.971067 3.3321252 4.194671 1.0130508 -3.3069324 1.2647444 2.03292 -4.33708 1.1724905 -6.0812697 -0.7241779 -2.9921513 -7.685982 6.124324 -7.639482 2.4339764 -1.8869416 -1.0042961 -0.6711711 2.5521085 2.5407493 1.0344117 0.4495556 4.441661 6.7954473 -4.4298754 5.453691 2.3269713 0.65170854 -2.8534296 -4.0583453 -5.5582533 -2.3382576 5.154562 2.8745658 -2.9738774 0.29129237 0.34458137 3.9228957 -2.225845 -1.5289292 -0.19791955 6.3052826 -4.8124533 -0.70197535 -3.7318425 -0.30196124 1.6279359 -2.0549204 1.3898427	Lumichrome is a compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution. It has a role as a plant metabolite. It derives from an alloxazine. It is a tautomer of a 7,8-dimethylisoalloxazine.
145068	-0.24673025 0.0053183585 -0.28167608 0.17741552 -0.7199455 0.33543572 0.20474473 0.10664457 0.072507545 -0.047500998 0.0589229 -0.065511085 0.33142757 -0.23615383 -0.3459419 -0.41037536 0.30273634 -0.092210256 -1.0211623 0.32138884 -0.006778389 0.0027181357 -0.20180869 -0.17357028 -0.55857855 -0.25278068 -0.20430478 0.11596826 -0.042249277 -0.7019131 -0.1877686 -0.13431746 0.10210018 0.5058886 0.5240442 -0.16812162 0.20156166 -0.006072253 0.85255873 -0.18311812 -0.09651238 -0.04043655 -0.17360471 -0.23192388 -0.54535407 -0.015142657 0.5015771 -0.20848128 -0.38630125 -0.400737 0.6594189 0.31663126 -0.043047965 0.2699741 -0.14636566 0.24026275 -0.09894563 -0.3866831 0.035150815 -0.17928253 -0.21917236 0.1833561 -0.07687415 0.205037 -0.6090909 0.5428175 0.41618192 0.037098747 -0.025961682 0.50108474 -0.0325103 0.39182115 -0.3142772 -0.09099569 -0.5941776 0.12322074 -0.38400972 -0.14493363 0.28114933 0.6303109 -0.19098186 -0.23640776 -0.09233114 0.8277523 -0.21618778 -0.32383525 0.07708512 -0.18619297 0.41903108 0.16064824 -0.3007289 -0.63146794 -0.19749893 0.110595375 0.005359024 -0.06853251 0.72533834 -0.38239264 -0.40345773 0.061851203 0.4842676 0.042520545 -0.077172905 0.12499785 -0.2322313 0.07632598 0.26153356 0.12675239 -0.27865863 0.44379517 -0.055343796 -0.006799137 0.04152591 -0.08252323 -0.21751222 0.439504 -0.007659658 0.09229547 0.20711316 0.12691423 -0.22190042 -0.5364341 -0.29682374 -0.12062957 -0.21555978 -0.19156143 0.5853312 0.2501061 0.032337047 0.10980497 0.41757518 -0.41928944 -0.60625124 0.18655783 0.37886965 -0.16602978 0.29983792 -0.38801253 0.28335282 0.27393746 0.18547633 0.31278443 0.37922016 0.1935662 0.6417879 -0.32607436 -0.8817191 0.51170653 -0.3036582 -0.33205423 0.23104295 -0.15735187 -0.0012430549 0.06435436 0.12222128 0.28012544 0.064874396 0.049637713 -0.24492402 0.009776771 0.088664666 0.05344443 -0.054058075 0.46637094 -0.0057861954 -0.93140334 0.810591 0.49192432 -0.32594186 -0.081621826 -0.25978777 -0.03899272 0.5096226 -0.31058988 0.43423343 -0.19417097 0.48728427 -0.11515416 -0.26770365 -0.3492511 0.068605155 0.07785357 0.076765224 -0.024483308 -0.077698104 0.40362728 -0.60660857 0.24074426 0.23707218 0.011444572 0.8893004 0.28944638 0.07694119 -0.2793264 0.25884834 0.029239267 0.29916686 0.3088478 0.523931 -0.050434496 0.034291178 -0.23136997 0.48185506 0.30582312 -0.030887496 -0.07317525 -0.1995458 -0.15707456 0.08424662 0.23493677 -0.13923168 0.5473757 0.17354769 0.042928234 0.74701405 0.18135095 -0.47406286 0.68608415 0.30958405 0.60000813 0.4972403 -0.4460273 -0.060462795 0.025415897 -0.41632766 0.20374277 -0.19523066 -0.3361724 0.008467779 0.28365773 0.1351735 0.79843175 -0.06268239 0.36136425 -0.050333552 0.29306358 -0.37467617 0.2968118 0.037632003 0.014249697 0.27331373 -0.83747673 -0.35156655 0.11943658 -0.2112681 -0.2607191 0.4391773 -0.022053614 -0.7948104 -0.0955483 0.048402935 -0.03141003 0.9776402 0.30348948 0.03639646 0.3751449 -0.030371025 -0.5331999 0.2792374 -0.25912738 -0.22753444 0.09904213 -0.36384296 -0.107841015 0.3112742 -0.5138757 0.27021366 0.15664259 0.52486235 -0.36577535 0.097721845 0.11366216 0.13414021 0.79693246 0.5782329 -0.37599695 0.3613093 0.7193228 0.03090863 -0.26453507 -0.35150993 -0.59425807 -0.90335214 0.08624065 0.6634079 -0.26196635 -0.27742916 -0.063684136 0.074775234 0.35180718 0.6571802 -0.08954348 0.47770324 -0.17277391 0.3238862 -0.20690371 -0.04929942 0.41104922 0.18685046 0.04821837	Nitric oxide is a nitrogen oxide which is a free radical, each molecule of which consists of one nitrogen and one oxygen atom. It has a role as a neurotransmitter, a signalling molecule, a vasodilator agent, a bronchodilator agent, a radical scavenger, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a nitrogen oxide, an inorganic radical, a member of reactive nitrogen species and a member of reactive oxygen species.
11326613	-4.818825 8.07281 -4.868062 0.08787551 1.7641182 -10.506912 -6.2411914 3.5688648 -2.589147 -1.2456694 2.1777444 -5.144036 3.1012306 9.523105 6.1088023 -1.7823703 5.178217 4.1721826 -11.509908 8.4919815 -4.6498632 -4.0101123 1.243226 -8.555844 0.020253971 -3.3270671 -1.3446248 7.45897 -3.9694045 -5.7121487 -4.9266205 -1.057206 5.380046 3.847827 1.7935114 8.169141 2.9659462 4.5029535 0.58835316 1.9828225 0.06937054 3.3838036 0.3200738 -6.7947497 -1.3453126 -2.766989 9.118138 -2.0730162 -0.044295087 3.6366217 7.673394 0.043731377 4.1448007 5.9715476 -3.0416386 -4.2809076 -5.0745234 -8.407131 -5.9998884 -0.90577435 -3.998542 1.0112351 -1.0250286 2.3022573 -5.9757714 5.3255763 -3.9772973 3.2240942 -2.6382062 3.2442248 2.8270097 5.314392 -3.248899 -3.5112321 -3.1421826 -2.4305959 -8.407151 7.184815 8.851007 14.761481 3.8104677 -3.5158992 1.9200555 3.9974618 -4.3852663 -0.8620002 2.8164163 -3.714111 5.651557 -1.9289346 -3.0762818 -4.0682936 -1.914763 2.743677 0.9040127 2.4352334 -2.188715 -1.789195 -11.01997 -0.79452753 -4.387111 -6.3326387 -8.966366 -4.777755 7.353891 -1.2229003 2.8810287 -6.1295395 -1.0093786 1.7183063 1.0679607 -8.248694 -6.2445793 -2.7041597 9.6981535 -7.437257 7.631751 1.9443992 2.9813375 10.404277 4.179593 -1.5683377 -9.625375 -1.8299239 11.950609 -7.028122 8.039558 5.6545005 0.69914955 3.7705731 10.008872 -0.45876744 -13.032135 3.3924775 12.453724 5.610057 -3.6249578 -10.882942 5.0555925 13.51552 -5.5384436 -2.2719922 -0.6981829 7.5860434 14.411318 -7.691538 -2.5356438 1.1106579 -9.608378 5.2408566 11.106962 -3.5102446 -21.096964 2.249244 0.060440406 -2.4240522 9.199003 -1.3641505 1.2203125 -12.112764 -1.4606297 2.4692612 -4.609689 -4.702665 7.2509165 -9.142501 11.625585 4.366159 -3.5737693 -4.835265 -4.650784 -2.853011 8.802465 -3.9163978 5.3319106 -3.9676979 4.361048 1.1950724 -3.1954515 0.3149 13.040469 -4.1171684 -5.6567516 -2.7868867 7.47721 -4.3520513 -12.264359 6.1318507 -1.7438786 -1.0944868 13.030125 -1.2198492 0.22802763 -2.3039997 -10.459943 -1.0960413 8.615819 -3.1124904 -2.361059 -3.5220592 1.643151 -14.413801 4.2743278 2.9070761 -1.428073 3.472566 3.7373593 -3.5715296 9.589206 5.1167526 -1.2809289 14.167735 1.8036354 -0.050523408 12.859329 0.26352012 -3.3066387 3.1795135 -1.1884916 -4.258044 1.6637129 -8.782879 -7.803977 -3.9759743 -12.176741 -0.37437612 5.75124 -4.7129674 4.8607163 -5.7504234 1.38544 11.051115 3.5223787 -2.9999633 -3.278402 -1.8261809 -1.0649718 -0.24974215 1.8905401 -1.2512057 2.6637125 -8.973597 -7.8167686 -0.5765532 -0.38766646 -8.012533 4.9163933 2.0261114 -4.32842 4.1562843 5.498764 7.333136 2.8810906 -1.3018708 -6.9031105 0.41152912 6.9010706 -10.610542 4.066922 -8.184794 -1.343072 -5.5137606 -10.432064 2.6343863 -11.134403 -0.271232 1.3673077 1.3709581 1.2484853 2.5502176 3.2901013 0.21157335 2.4340792 15.66571 12.7992735 -4.938532 6.324848 6.016359 -1.2591898 -4.573704 -9.427692 -9.848417 -6.516352 8.821232 4.5201597 -8.067853 5.078909 0.17665178 7.637395 -3.3526392 3.22288 0.98048514 9.377924 -4.209158 2.423386 -3.5855331 2.5574846 0.15511963 4.179685 6.8994646	Chromopyrrolic acid is a pyrroledicarboxylic acid that is pyrrole-2,5-dicarboxylic acid in which the hydrogens at positions 3 and 4 have been replaced by indol-3-yl groups. It has a role as a bacterial metabolite. It is a member of indoles and a pyrroledicarboxylic acid. It is a conjugate acid of a chromopyrrolate(2-).
16192751	-2.5987825 4.3531127 -0.8609543 -2.542582 3.3476846 -5.292381 -6.9903893 1.4861493 -4.5827622 3.1433144 4.3263397 -5.8566527 2.2853503 7.059831 3.844308 -0.8763898 0.8116859 1.5350952 -6.588103 4.454583 -4.1425996 -0.50028205 -0.93648064 -6.914341 -0.6390181 1.4921763 -1.3889709 7.522046 -3.2434275 -3.7467568 -0.29960835 -0.6379826 2.9437947 3.7479186 -0.19576004 3.3124833 1.3751131 2.3316352 0.5026269 0.40873685 -1.637178 1.6587975 3.3390555 -1.0929298 -2.554111 -4.759839 7.1466746 -4.7143006 -0.7358413 1.8982449 5.375283 0.036481977 3.6750903 2.183382 -1.0533826 -1.0918953 -1.5805181 -3.5993123 -3.7948852 -0.5393521 -2.6005905 -2.62576 -0.9016198 4.25007 -0.6451965 0.19554755 -1.842246 -0.42865843 -1.804477 2.5024908 -0.4488752 1.9350837 -1.1272278 1.7377167 -1.8866395 0.22594342 -4.3918467 4.019652 3.3578408 4.59623 0.7166066 -1.3812652 2.0419977 -0.57707244 -1.5400541 -1.2584262 0.5723674 -2.2976632 6.063552 -1.6389551 -2.7707155 -3.915378 0.66194683 1.0725528 1.3632839 -0.40901884 -1.0661919 0.18467812 -3.5683932 -0.3589182 -2.6950424 -1.0012006 -3.0178952 -2.857262 2.0754812 2.013094 0.879772 -4.2368183 0.59669787 3.6745152 -2.2921987 -4.590825 -5.477493 -2.456055 4.0822453 -3.8331034 4.366717 1.8457116 1.971498 3.4829175 0.7721473 -0.45977855 -3.8760843 -0.3632668 6.645329 -5.377992 5.465332 4.401981 0.49002716 1.0717052 4.312118 1.5476453 -5.026969 2.0155919 4.882888 2.9671733 -2.5496807 -2.684706 2.0434065 3.8469021 -1.2054042 1.3279665 0.72595334 2.7498896 8.050029 -6.7910857 -1.2196674 1.8691128 -6.730009 3.0011406 7.9018054 -3.6758277 -8.228014 1.0559363 -2.7070675 -0.049076557 1.5947704 0.5610108 2.1805673 -6.664156 -2.0717368 0.17618854 -3.558993 -3.0214949 4.923487 -3.179663 8.443928 4.3435946 -2.3114989 -2.2714167 -0.49543816 -1.9886752 5.2792306 -0.19019797 3.275006 -4.4986014 4.1776114 -0.88671154 -6.0855737 -0.7607027 6.445849 -1.0597539 -3.7476292 -2.5008059 5.289958 0.8515866 -5.6832685 1.3425423 -1.67786 0.32967803 7.992765 -2.131172 -0.7323224 -3.0425515 -4.1858907 -1.3914926 0.13223553 -0.81824195 1.3298467 -2.0999956 0.886311 -8.644924 0.8569556 2.2167768 -0.28174213 2.0770478 -0.17002456 -0.40142155 6.581642 2.394227 -2.0124102 6.0337725 3.6565893 2.1112936 3.5917742 2.4284298 -3.8996782 3.3767033 -0.36452788 -2.6182215 3.3956683 -8.862433 -6.074026 -2.0605814 -7.177417 1.8216081 5.934957 -2.9093301 1.0859221 -3.0474582 1.2151847 7.6970315 0.60732436 -3.645225 -1.6613431 2.7456381 -0.86066985 0.77158093 1.951744 0.90728563 0.78242517 -4.216332 -2.195694 -0.4483887 -0.13169843 -3.042638 5.34666 -0.8631405 -4.315566 1.1316246 1.7286321 4.0079956 4.2439938 -1.7999612 -3.7073164 0.090510026 3.9277725 -5.226217 -1.3602369 -4.654018 -0.81038773 -1.9124041 -5.845652 2.6617625 -3.8521514 -0.7680594 -1.0200717 0.53617895 2.1863327 4.339572 0.39551634 -1.637207 3.0126767 7.0826497 10.298564 -4.208745 3.2353868 2.8271496 -0.2419658 -0.9216236 -5.142989 -7.4975734 -4.7963247 6.0154667 4.063559 -1.132557 4.880253 -1.4279222 2.9524097 -1.3760098 3.3010879 2.9816015 5.1383605 -2.2807095 2.6540778 -2.8402104 1.0112014 0.3501304 1.0197831 3.1087906	GS4012 is a hydrochloride obtained by combining the free base of GS4012 with one molar equivalent of hydrochloric acid. It has a role as a VEGF activator. It is a hydrochloride and a pyridinium salt. It contains a GS4012 free base(1+).
5357444	-1.5614033 3.6053836 -1.1336758 -3.11972 1.040213 -6.6805105 -6.6562986 3.6134548 -3.0189729 1.5275637 7.6324134 -9.190329 1.2656099 12.4767 5.3093762 -3.0570047 4.457952 0.9526342 -10.849784 4.021098 -4.4534945 -4.5639763 1.0610632 -7.5175333 1.5435299 -0.84983534 -1.5880766 8.20387 -3.9557614 -3.3460486 -0.9654993 -1.1312389 3.9013429 3.7373836 0.43981034 4.8882236 0.70546126 3.2040284 0.7706653 -0.89815605 -1.011928 1.3859453 0.595656 -7.262698 0.46006373 -2.641453 8.373484 -4.076054 1.7076536 5.050423 6.1897373 0.43231118 3.372944 4.908573 -2.4306436 0.50966173 -4.4488053 -6.8172746 -4.318229 -0.8257299 -3.2840974 -2.1777253 -2.2799814 3.114662 0.53797096 0.7188109 -0.11918614 1.0439041 -0.626404 3.6737683 2.0805163 -1.3777965 -1.3026472 1.5846375 -2.1178515 -3.359655 -6.0632043 10.51204 7.0706944 7.574784 1.086728 -4.7626457 1.378932 0.16643164 -0.3901161 -0.7826844 0.30625376 -2.527692 9.464452 -3.608815 -1.2259809 -5.5726113 0.197247 -0.91456807 1.9915869 1.1732072 0.88493043 0.71252376 -4.106714 0.7779609 -1.9218007 -5.7997146 -6.881791 -2.4248476 3.603855 3.336338 1.4220533 -5.476329 1.984454 0.94789577 -4.726925 -2.9235415 -4.874465 -2.346327 7.0151386 -4.339727 3.3195422 -0.33163145 3.0088625 7.2319846 4.5199404 0.22612314 -5.190957 -2.5550249 8.379175 -7.952664 4.898893 5.881969 -2.3976417 2.5919645 5.719606 1.4276534 -7.850239 1.5381945 9.780798 4.755008 -2.0789578 -2.7231755 3.3564472 7.282625 -3.6764643 -1.2387322 -2.022601 4.790138 10.494897 -6.774699 -1.3075825 1.2316797 -7.1960998 1.5713265 9.103067 -3.937088 -13.981473 2.9174335 -4.2299438 0.9939863 4.5604396 1.4131224 1.7811538 -8.6056 -2.9240353 0.77950126 -2.3475785 -4.822172 9.858748 -3.0767412 10.101155 5.6727877 -3.4955246 -3.015703 1.1297244 3.1991446 5.797479 -1.0549787 1.4231379 -2.493779 5.7525225 -0.20365532 -5.392387 0.8341742 6.670599 -0.8380429 -7.527013 -3.0339503 4.1955333 -0.71158624 -6.778491 3.4275622 -0.10868349 1.0286453 6.065216 -0.6118732 -0.3732189 -0.6031523 -5.454613 -1.9143755 3.3814268 -1.003046 -1.4087296 -1.4874172 0.87211514 -9.033003 1.210627 2.8872232 -0.5962724 0.92619914 -0.9705969 -1.666142 6.351764 2.4116523 -3.1570916 6.829691 2.459728 -0.13174833 3.9438307 2.0026493 -1.5878667 4.0435333 -0.8742049 -3.8662229 1.416805 -8.752526 -7.2975783 -2.4604704 -7.9812064 0.02030091 7.555427 -3.8816602 1.6556162 -5.281386 3.6872609 9.765765 2.9188714 -4.001518 -3.7169957 -0.41477552 -0.8464702 0.4611033 0.47558048 -1.6969764 0.74489 -5.647744 -4.209605 -0.45397937 0.46240732 -2.4673595 5.2491517 0.003479734 -4.248772 1.486078 1.4285523 5.2005854 4.3656216 -0.12822387 -3.8447154 -1.1696086 4.4364705 -4.4031262 -0.07659975 -8.578956 0.030388936 -4.697945 -6.626826 5.439834 -6.527816 0.47104192 -2.0605211 -0.1652476 1.4631052 5.475837 3.5589828 -3.5839193 1.0725677 9.235925 10.834787 -2.5301235 3.6620498 5.937565 2.3956878 -1.1120032 -9.216627 -8.196028 -6.195642 7.77632 5.0961437 -2.8682842 5.161865 -0.92619354 7.365405 0.9308343 1.6643379 2.3354 8.257995 -3.122377 3.117724 -4.277658 1.6460373 -1.1268936 1.043189 5.5045257	7-hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one is a hydroxycoumarin that is coumarin substituted by a hydroxy group at position 7, a propyl group at position 4 and a 4-methoxyphenyl group at position 3. It is a hydroxycoumarin and a monomethoxybenzene. It derives from a coumarin.
70679215	5.8679357 10.499019 3.2831151 -15.102448 6.4784884 -13.713259 -4.223491 11.397507 -10.616491 7.0119467 14.579404 -18.69477 2.0959318 0.082247645 -1.7845709 -9.112344 -5.5183077 8.332042 -23.943554 1.5732671 -14.131831 -12.061526 -3.2855182 -24.069557 -10.870035 16.165415 2.0785484 20.125443 -12.276437 -13.048885 2.429289 -10.808049 -4.0178795 12.272456 17.307533 14.450006 -9.051849 28.192541 -6.9814773 14.064125 -5.14249 -17.426533 -4.3440037 -5.345505 -22.98924 0.98062503 -0.7198267 4.278275 -1.1384314 10.711077 17.238213 5.488908 13.64203 8.6048355 13.389533 -15.41309 4.313494 -0.81900233 -1.2792645 -10.191822 -2.9035888 -23.277025 7.5983157 24.803598 9.51522 3.2626417 2.3608809 -3.0957284 6.1814013 -7.227943 -0.5802449 0.52529705 -12.400205 11.621144 -3.950561 4.0151076 -8.444656 10.832119 3.9387631 7.4986486 -14.585592 -2.278431 0.49397045 13.628269 3.550419 -3.6457753 9.9940195 7.2935944 27.060703 -9.513718 1.1112832 10.012181 11.99339 -4.6025248 -1.7212027 2.6205387 4.6246634 0.8980083 8.763356 16.774612 12.674546 10.512895 -8.861255 -2.663224 -17.377617 7.153411 0.081836015 2.0022926 9.025188 21.156563 -14.630093 5.450642 -19.90726 -2.9888144 7.254944 1.9436601 -4.9923573 8.730501 12.377254 20.016853 25.49745 7.5769744 -16.617126 2.098508 8.695721 -36.360596 20.064806 27.301733 0.3660636 14.230674 24.920414 -13.645728 -10.859251 8.842559 14.523808 -4.9827995 9.311052 4.2701535 29.951317 -1.4689878 -13.484682 2.2724543 2.2475162 11.490843 25.315538 -31.939407 -7.071139 23.666264 -18.773252 0.8804308 7.384538 -1.4343605 -19.246082 7.0620546 -10.010824 7.4831777 9.45058 22.773273 29.96406 -2.1296234 -17.706451 8.567132 -12.980289 -16.768286 17.279922 0.82289344 12.73609 18.572681 -9.316695 13.939053 8.902418 24.207462 -1.6419537 1.6334255 -5.8681126 -3.7789683 33.228565 13.17082 -24.558249 -29.935064 3.1022027 4.40154 -11.57042 -1.4017657 15.750053 9.7490635 -6.489619 2.2969873 10.796884 19.110928 9.59441 28.41053 -5.4497485 -5.510943 -0.24495134 2.511586 1.9042121 13.336492 8.68778 2.6749673 -13.297195 -2.517913 7.156218 6.5199666 7.413739 -12.153757 1.8565984 -0.73141944 5.0698895 2.5636492 -6.36234 -3.7579544 6.6401014 -16.32225 -3.727562 1.471868 -12.047155 1.0169245 19.469536 -7.3516836 -7.187926 11.040136 -9.395477 6.9082847 -35.016216 0.560095 -12.3531 0.3357916 -11.377528 16.850231 2.6376426 7.055507 -11.354214 -10.0375595 6.080192 -2.0991497 21.461899 -0.86513793 -10.878827 0.1026607 -2.3816276 -3.901494 8.483674 -8.239177 11.164641 7.7980723 1.2175605 -4.962952 -7.417926 14.68083 10.472886 2.8380237 1.0963655 6.9413047 1.472871 -5.743143 11.587704 -13.917328 -12.736287 -7.1597123 6.376576 -10.861684 -2.6718004 -10.008109 15.273078 1.1480155 4.721378 -10.950413 16.044205 -7.920819 -9.613566 -7.087923 2.7836578 2.9169383 7.6622853 22.209688 -5.717947 -8.466209 13.463679 -8.818911 -8.330258 -2.691001 -8.892854 -0.41839555 19.748577 7.0721817 2.9342175 -1.068226 12.549073 9.67186 18.369257 6.874082 13.159294 -6.4322925 7.359392 -16.228132 3.5482483 4.2563543 9.236034 10.401828	N-(2-hydroxytricosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
40490656	3.0437431 6.003337 1.3352458 -3.8069794 -1.1027569 -5.784972 -3.9615176 2.4936466 -5.996316 6.8324947 8.689617 -6.12724 2.696184 1.2716689 1.7939363 -4.281168 4.2436028 4.444089 -11.570775 2.4944558 -1.3205345 -3.3453054 -1.6693734 -8.87101 -4.662967 5.838425 1.4803716 10.691779 -3.549014 -6.1309977 0.035991788 -4.720845 -1.7455164 5.56619 12.030023 5.5517178 -1.6386817 9.706689 -0.58425087 4.2790117 -0.39489812 -6.136446 -0.8650451 -1.4324113 -7.963756 2.1176245 -0.40537047 2.3557377 -1.88088 5.940115 6.8846736 3.2522566 7.1361775 5.668687 4.063956 -5.2341485 -1.4715757 0.36444098 0.2629924 -3.6108308 0.5035591 -8.936043 -0.9287578 11.4010105 1.8701531 0.3124194 2.020055 0.16479404 4.613861 -8.395111 2.7028174 -1.3513092 -4.5983186 2.3376257 -0.19540673 1.7377506 -4.1102204 8.274654 2.362496 1.4981545 -4.36899 -0.49345297 2.1569436 8.607712 1.7629647 -0.6441201 0.37830746 0.55240166 8.539829 -7.993098 2.0101194 4.3780894 7.127458 -1.9057906 -2.0182388 -1.6044167 0.48876005 0.7271711 2.7647007 1.905271 3.5761726 1.0971706 -6.1629114 -0.62628603 -5.187011 5.8748655 0.12262435 0.019458406 3.7179105 6.8352585 -4.392727 2.5215964 -8.871398 -4.404372 0.3209974 0.43204504 -5.397644 5.9480853 6.8642807 9.203316 11.937979 1.8299197 0.49119362 -0.20775774 7.776332 -17.86851 9.166002 11.159005 -5.0972238 9.300486 9.171107 -6.0545497 -4.9233184 4.2124014 9.300694 -2.5821872 4.4575925 1.2731926 11.871714 5.1148887 -3.375991 0.029841691 2.5319996 5.3414555 9.983261 -12.942285 -4.2976913 10.282567 -8.774807 -0.40235364 0.5930765 -1.1791259 -10.437185 1.8325049 -2.4980488 2.5811715 3.1742618 8.267144 14.367639 -3.7393227 -12.545324 4.2261405 -2.8318746 -5.392541 7.670802 -0.18901439 6.223261 10.090571 -4.994208 4.928201 1.9421349 6.9452777 0.7335001 2.3900435 -1.5401874 1.549838 11.711564 4.1989617 -6.3316865 -4.3901796 -0.42977452 2.5516229 -5.2716618 0.5499445 6.9740133 2.4621537 -2.6027064 -2.400578 4.0142856 5.590846 2.1594646 9.419608 -0.06950196 -0.40061644 1.6310321 5.493758 4.7699833 4.1200614 5.3792453 2.6615407 -1.7103856 0.82289374 2.7265759 2.7811613 3.5840235 -5.1425633 0.6404303 -3.95082 0.9528646 -0.978902 -2.586936 1.5748389 4.7056007 -9.775409 3.0166843 -2.1739383 -0.36827135 -5.4754047 6.2154665 -4.5874624 -3.7094128 7.4642887 -5.653805 5.212706 -14.384791 2.7379138 -8.1924 -0.7580549 -4.152929 5.0176206 4.114261 0.8370018 -1.3191198 -3.843812 1.3853415 0.4962138 10.956166 -2.386538 -8.307379 -5.455206 -2.4839554 -2.175436 0.5461681 -1.8432049 1.163892 3.2520394 -0.5080661 -1.5470784 -4.538471 8.741849 8.5993805 1.1038837 -2.4920564 2.4177678 4.601867 -2.5532875 8.642373 -5.1141434 -8.880465 -4.9517245 2.3025105 -5.6215115 -2.7753534 -3.196991 2.2264895 0.9881953 5.9690256 -4.082516 8.078824 -2.634503 -5.176573 -1.6869786 1.4634645 1.7767847 0.72576845 12.197393 -1.35709 -0.6413114 6.4119887 -4.1444664 -6.1401362 4.3108625 -1.764893 0.29902273 6.712213 4.3454504 -0.37449643 -4.301212 8.384715 6.729023 5.0586805 0.04913746 6.815011 -0.7675495 4.1691294 -3.846857 3.331389 0.5435485 2.0672827 3.2279348	(8S,9R)-EET is an 8,9-EET in which the epoxy moiety has 8S,9R-configuration. It has a role as a vasoconstrictor agent and a rat metabolite. It is a conjugate acid of an (8S,9R)-EET(1-). It is an enantiomer of an (8R,9S)-EET.
49859653	4.994063 20.182089 3.724746 -4.721008 6.8349385 -23.897009 -2.634814 14.057935 6.6488013 12.564622 13.684401 -12.55818 -1.8789893 9.695267 5.490644 -6.988657 8.376315 -1.8727393 -32.081326 15.396584 -19.671665 -17.069353 -18.817083 -14.478236 -16.347776 6.09298 4.2856865 16.238867 -5.8670826 -12.916179 -0.7084656 1.1392981 4.2879558 15.7010765 17.64308 6.9468217 5.5060387 17.178642 0.20832656 2.2310631 -12.76388 2.4577134 -4.860752 -7.494806 -18.305107 -0.20707922 7.9387827 -0.5931796 -2.011589 8.78504 19.274944 -0.24700409 11.184355 10.046824 17.560392 -3.6034172 3.0834537 -0.8332734 -8.394258 -13.148199 5.0165415 -10.706741 11.599228 14.841736 -6.1164436 -0.9798352 5.9382067 2.1594095 5.2127357 4.848568 0.25743902 8.744299 -20.245705 8.623005 -0.673921 2.1197386 -17.213898 8.618059 5.7185636 6.13294 -7.1499023 -9.360282 -1.1474009 7.9601054 2.1713972 -3.4135575 12.009536 6.8894806 15.453749 -9.445761 -5.7174025 -3.6292596 7.073068 4.3363523 -6.370557 -0.35339776 14.642442 -3.1657097 4.9992585 2.6493804 10.180523 8.395475 -10.888729 -1.9685384 -0.39356208 -3.0280986 0.96847975 0.6662708 6.5707917 21.284365 -17.279964 -4.888521 -10.47856 -2.3698382 13.101722 -3.3215046 -3.2219658 1.8271277 11.945549 11.949173 15.737454 -1.943846 -25.245598 -0.6020407 10.300771 -19.512619 28.053724 13.913066 -4.210341 19.8668 12.295485 1.7914467 -17.943628 19.192677 26.655058 1.1164378 7.1039963 0.02816856 25.27994 15.962889 -0.68520176 -5.1374397 4.901745 16.667345 26.604849 -21.856607 -6.8288126 25.113297 -22.956446 4.161269 16.085606 -0.44788092 -22.132254 4.3229613 -7.603086 5.5861354 20.057453 20.111418 21.995941 -12.0287895 -13.004803 0.44352043 -21.714752 -8.704189 6.727363 -11.731248 30.646872 10.196399 -15.313964 -3.0092058 5.8393435 10.303171 13.744822 -6.487044 2.483552 -7.0276785 23.84508 8.838164 -1.1957998 -2.4117563 2.343193 -2.6794894 -6.3826976 -2.056703 15.469816 1.746552 -2.3523319 -4.3762355 2.8818848 -2.3638012 16.583796 10.430845 3.9157085 -6.042406 -4.693335 7.248429 3.0683706 -3.9746382 -3.6349568 -1.7716836 -7.493674 -10.240667 11.819159 15.573221 2.4944792 4.1679378 1.9914725 -3.511835 12.136264 13.335695 5.0498724 5.0794635 0.0062730312 4.9143915 2.0047953 12.981779 -6.224369 9.156079 11.024504 -1.1227657 -3.0301821 -9.62683 -7.8284516 7.2602053 -14.908079 -10.829402 -5.592682 2.4904656 2.3935149 -2.4035602 0.28578687 13.41819 -6.6778145 -5.086911 -0.9508664 2.5342853 16.296675 -3.0699985 -3.3073702 -5.300504 6.258626 0.5845139 -2.3404882 -3.943899 11.751853 -3.1188881 1.4904976 -8.347591 -4.321123 -2.6657176 13.921497 8.641859 5.9910583 0.5972574 -3.5396378 8.425369 4.141941 -20.204838 -4.100616 -2.3793132 -3.7941177 -8.803955 -4.53123 -2.079296 5.4571023 -4.6683264 8.948217 3.1282206 8.090712 -6.7474236 0.7211684 6.7617664 12.81784 -2.706633 23.269028 4.4598002 -3.6582887 -13.334154 -1.2809021 2.2500634 1.5947287 -6.0653453 -7.9987483 1.3119197 11.55195 -10.499046 -0.5551579 -6.3506374 8.145934 -5.7964163 13.983266 -5.0517426 14.799372 -5.9846587 2.2401319 -17.322388 -2.817676 9.10323 6.9421268 7.2649536	Fluoroacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of fluoroacetic acid. It derives from a fluoroacetic acid. It is a conjugate acid of a fluoroacetyl-CoA(4-).
54697499	-1.8146353 3.9688792 -2.9466414 -0.8850591 -0.031156614 -5.230467 -2.37756 2.7189412 -0.077112466 -0.1526699 2.2725859 -3.9205496 0.904108 6.0329823 2.8623364 -0.8865712 2.9777966 0.7158614 -7.215096 3.685648 -3.0177555 -3.7255068 0.49605328 -4.405045 0.5832635 -2.0401874 0.3624057 4.4423428 -1.7764531 -2.88033 -1.843753 -1.6365908 3.1871963 3.3822174 1.418524 4.5657043 1.5229644 1.9013236 -0.00919554 0.94601446 -0.45610112 1.9053178 0.46277213 -4.1040916 -1.142498 -0.62875646 4.0824385 -0.95681214 0.23415256 2.2411304 4.419669 0.13138922 1.3954066 3.447127 -1.5661793 -1.4564872 -2.6236973 -4.000366 -2.894165 -0.67793846 -1.5540864 0.425515 -0.03655605 1.0566 -2.7645478 2.4403145 -0.8029636 2.3976176 -1.2479689 2.2669337 1.7521833 1.0180548 -1.8537403 -1.0569837 -1.9856092 -2.267918 -3.6517124 4.5394754 4.6415753 5.9522047 0.63850975 -4.145651 0.871966 1.18169 -1.6679631 -0.96256936 0.06960756 -0.67352426 3.6900532 -1.4546174 -1.4034195 -2.7340748 -0.14099792 2.0309246 0.34420377 1.688712 0.20812345 -0.86662185 -5.1823115 -0.30376786 -1.546372 -3.415633 -5.3986325 -2.0229883 3.3394399 -0.4381854 0.5332068 -2.2895172 -0.048301995 -0.22255443 -1.4398882 -3.0335505 -2.5981653 -1.2756302 4.4771647 -2.8383248 3.1514368 0.46365643 1.1433196 5.551466 1.6389568 -0.5372565 -5.477989 -2.2081935 5.314404 -2.9467738 4.268109 2.6585872 -0.44164348 1.5854542 4.2631655 0.7983028 -6.9525633 1.8642765 6.5504055 2.6412983 -0.88125306 -3.558955 3.1701787 5.8133783 -1.3851821 -1.9234047 -1.098892 4.0929384 7.2085714 -3.3491693 -1.1816773 1.5130135 -4.2276754 0.9759135 5.2723055 -1.6940454 -11.231992 1.1409591 -0.75019646 -0.35305965 5.1960297 -0.13715045 0.44449395 -5.7474313 -1.6191008 0.47504824 -3.0790114 -2.5564067 3.6835103 -4.453474 7.954335 2.9661515 -2.5790417 -3.0369294 -1.0947975 -0.5509306 4.79171 -2.0099912 1.8724995 -1.352699 3.668008 0.68107617 -2.0029726 1.1035885 4.708536 -2.1343749 -3.8644576 -0.5483682 3.4871733 -2.2372205 -5.1261334 2.30374 -0.6700297 -0.5621073 6.0876985 0.22526446 0.25484276 -1.5279114 -4.9593034 -0.3956853 3.6191652 -1.4932153 -1.6599113 -1.662886 -0.16605139 -6.3634543 1.7827716 2.9700298 -0.18874915 1.0746005 2.3045554 -2.11443 4.8855057 2.6561155 0.12869503 5.381317 0.59586996 1.1416692 5.332937 0.28879791 -2.0325708 1.8426278 -0.3963924 -2.2236276 0.1252777 -4.5055423 -4.5686765 -1.2191563 -5.5268703 -0.85564536 3.2668757 -1.8099788 1.0306121 -3.0421653 1.4113624 5.078949 0.60772234 -0.59881383 -2.2824569 -0.5121076 -0.892156 -0.06842066 0.7277758 -1.2332457 1.0768405 -4.2357287 -3.3700545 -0.1922856 0.44625467 -2.8212464 2.688656 0.43170345 -1.7454803 1.8734546 3.0093346 3.2759452 1.4575689 0.2667241 -3.0688782 -0.25975117 2.8940208 -4.5212035 1.4481809 -3.4807482 -0.643553 -3.508488 -4.730611 2.0726457 -4.9256754 0.24297313 0.14434324 0.79467475 0.6912486 1.3561392 2.6967952 0.14663999 0.9479699 6.482649 5.2759266 -1.7232585 2.652011 2.7510448 0.11777946 -2.00959 -5.1835275 -3.7971466 -2.7000904 3.7385848 2.6944234 -3.430326 2.04031 -0.03020291 3.5201252 -0.6269123 1.4413356 -0.25463122 5.3064976 -2.1503425 0.5715488 -3.18944 1.292034 -0.5937935 2.1630936 2.799541	2-hydroxy-4-quinolone-3-carboxylic acid is a quinolone that is 4-quinolone substituted at positions 2 and 3 by hydroxy and carboxy groups respectively. It is a quinolone, a quinolinemonocarboxylic acid and a hydroxyquinoline.
9576091	-1.9632969 3.9104779 -2.0623178 -2.0290644 -1.501237 -3.6955686 -3.0929255 1.2318379 -7.0978584 6.6816 5.7967453 -4.9117537 4.6274 1.1374831 4.1332693 -4.149342 2.3688202 -1.4892695 -10.354298 5.6122656 -4.4070845 -1.0452235 -2.1034243 -7.7311134 -2.9492688 1.8176823 -1.073092 8.157463 -3.121431 -10.566248 -2.7760968 -1.696719 -2.0251222 7.7405696 4.091341 3.1484947 -2.7079763 7.1351924 3.3061779 2.3306003 -2.3472292 2.120486 1.0342308 -1.5728056 -5.438419 -2.4670007 5.038371 -3.7480392 -1.9682713 3.7080333 7.821505 -2.256625 4.396331 4.7121673 4.634259 -1.4176553 -0.30990854 -3.8191369 -4.1728754 -0.93996876 -2.9148884 -3.4409444 1.3444747 10.122758 -4.04696 4.358255 -0.3710189 -2.5565264 -0.45494574 2.3506432 -0.84169924 3.4147162 -7.648652 2.4817307 -3.4108505 -0.3080819 -5.5084205 2.7595506 3.2840412 5.39742 -2.6205819 -0.3717252 -0.57790834 4.332349 0.9097139 -1.3304381 2.6172786 0.7665128 7.3256826 -1.0949111 -1.5360932 0.34666908 -0.04606518 3.5067747 -0.04215986 0.13515623 2.5305023 -3.1238878 1.6034479 -0.097704925 -0.035241082 -1.0649709 -2.070826 -1.348068 -1.917221 1.2123202 2.083296 -4.2398705 -1.2792208 6.7949324 -4.184476 -2.1676502 -10.077421 -2.6588852 -0.119531885 -0.46835724 2.223363 4.553789 0.21925308 4.7994614 2.0619452 -0.28101665 -1.8273925 -1.1340498 6.32559 -10.241969 8.668085 7.3998938 2.6753063 5.166574 10.120084 -2.2675402 -8.771457 8.514787 3.9303014 1.3815461 -1.6696694 -2.0202472 6.1834936 2.8617883 -5.181624 1.8608338 -2.16834 3.0950563 10.696251 -8.615738 -1.1024958 3.826374 -6.45565 3.3495822 4.560244 -4.008519 -8.617694 3.2241488 -1.183744 -1.2859657 2.0185838 2.481123 7.2796545 -6.9266396 -8.715427 0.4096442 -6.523105 -2.3935134 3.1924138 -3.6046507 12.043509 10.034117 -6.0433927 1.9071298 2.155815 3.0518808 3.2538173 4.9206214 2.2256095 -4.9436564 10.222165 5.2309127 -9.274666 -5.8864617 6.4886427 0.55624133 -4.811209 0.9037939 3.84477 2.665795 -8.789117 4.678681 -1.0619453 1.7891047 7.1596375 3.8502595 1.1666481 -2.6761947 -0.5748944 -2.3637693 3.5228236 2.4275694 2.344429 0.9700471 -1.9510932 -7.4352794 2.3245938 3.9146223 -0.108971566 -1.4912778 2.0514476 0.5401193 2.913235 3.7101955 -3.0102212 5.338547 6.1005316 -1.4310555 6.8815994 4.9104304 -6.199552 4.0055647 3.1005692 1.1372249 0.3424502 -3.4128647 -4.946142 0.8646974 -12.063475 2.5251915 3.821875 -0.20172602 -2.072398 0.28604537 5.043401 7.3292537 -1.9252819 -4.4909587 0.2893711 5.1848435 -0.05163558 -1.3721251 -1.4247735 -0.22841088 2.2290618 -1.0561655 1.8497604 -1.3848177 -4.0563297 -3.4497113 5.511008 -2.0960395 -6.000654 3.1582744 3.1020927 2.0864265 4.383494 0.08843395 -2.2114458 0.041768875 4.457678 -5.404452 -0.27726716 -4.311605 2.1696298 -2.257775 -7.10207 -2.9091966 -0.9725888 0.718444 0.9956368 1.2152323 5.8647866 3.8163946 -2.3282216 -3.41712 5.528206 8.866064 9.184955 -5.3608804 -0.6291053 2.3014746 2.6092775 -4.360478 -8.2719 -5.367982 -5.8889 5.1329865 5.627836 0.40002245 7.0241084 -1.5921869 4.14514 2.5727234 7.7972546 0.62347263 5.8398023 -3.2113175 3.4163513 -6.191097 2.728022 4.030072 4.48076 2.2870178	Alanycarb is a carbamate ester and an ethyl ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.
121875	-2.9779 9.187337 -7.949839 -0.37743556 -1.9006087 -7.637064 -9.407606 3.8872924 -6.427351 6.628358 1.8221543 -12.836689 -1.1686496 6.430932 -2.2650664 -1.8097477 4.6855273 6.725428 -11.813851 2.8343084 -8.661745 -3.4045281 -8.15585 -12.610394 -4.7842126 5.3878083 -0.022211134 14.460986 -6.561362 -7.276071 -1.3429545 -5.2024856 4.4682407 6.9645686 6.0233216 2.922934 -1.7245125 0.6391693 -5.1529603 1.8841627 -3.4759657 1.6333598 3.6945446 -1.8496345 -10.894301 -7.400725 6.6816754 2.5318627 -1.4231524 6.7611556 8.158366 -1.899748 4.2849154 5.7049856 -3.2694726 -2.216258 -1.8745567 -2.903997 -5.33686 -0.17202199 0.08726682 -1.4660592 -1.8354521 10.261242 -1.2005904 -0.15607782 3.499919 6.238442 3.4179077 -0.9701179 -3.2261302 7.3198442 -6.1168156 -2.3895879 3.2494311 -6.7219076 -7.714908 15.707423 8.781878 10.061288 0.3197032 -10.070794 4.4718623 10.264671 -1.2479254 -2.3452256 8.486309 -4.0722613 17.974024 -9.94471 1.156755 -6.808035 0.9334215 2.7474945 -6.9973145 7.1541367 -1.0815458 -1.2028588 -7.776907 -0.9661255 -4.036425 -5.994862 -14.719906 -3.9637885 13.520977 3.6956768 1.7725084 -8.361954 0.03058885 14.600204 -5.471214 -6.8225875 -10.985292 -2.916963 15.029869 -7.22029 5.9967556 1.7686625 8.192631 12.927165 2.94209 -0.31160367 -14.955314 -5.062601 16.330053 -18.159998 16.846252 9.876617 2.912465 10.467816 13.407563 -6.7851653 -13.2402725 9.59408 17.058634 3.690498 6.0579157 -3.0604725 7.707431 10.057517 -3.190209 -2.7750964 2.0611103 13.236953 17.014889 -6.75076 -4.5034814 10.680662 -10.581288 1.0567857 9.030317 -4.7498684 -21.529558 0.36297947 -1.830529 -2.1380255 14.30422 3.5016496 10.283181 -13.213098 -10.064697 1.9951966 -17.978935 -6.4755974 4.648125 -7.1493025 19.804344 10.694314 -7.341162 -8.82915 -4.012103 3.6237314 11.738226 -4.9310403 0.3432932 -8.85514 6.104249 10.39334 -13.174774 0.24519202 5.914295 0.57206744 -10.001817 -4.8425364 11.2081375 -3.8514724 -1.8388561 7.0060263 4.025861 0.87370753 12.957662 4.6332927 4.2120805 -4.0471354 -8.869406 4.343725 4.0456896 4.754339 1.1653094 1.1764413 -1.2949986 -13.889797 6.4202304 11.302138 4.03276 1.8778416 4.0897093 -6.153187 1.8694439 5.6007366 4.5293865 5.3378434 6.1523266 -2.9064217 10.816939 3.3921962 -2.2647357 -2.529294 -3.7453382 -4.241886 9.563199 -16.531439 -10.149036 -3.6627753 -17.664148 -4.332279 4.764188 -5.5221834 -5.4982305 -2.218898 -1.7186754 6.6337395 3.444322 -0.67093563 -1.6193208 0.331325 4.158965 0.9289843 2.5025334 -2.2177753 0.1575067 -11.811628 -7.87999 1.6803412 -2.6392438 -7.080039 5.1474075 -0.34681544 -5.5962353 4.4248176 14.673504 9.038654 -0.6346545 2.0486627 -8.507991 6.6990924 11.638463 -14.208173 -3.390364 -9.741407 -6.168626 -8.711593 -13.81301 2.0102654 -11.271515 -3.1458502 -2.878192 0.11890139 7.623907 7.1505394 -0.17147692 -6.181786 -1.53534 12.503982 14.860414 -6.1139183 2.1558533 2.3941278 -4.7537656 -8.833554 -18.866299 -10.856063 -10.825278 7.0089183 10.660395 -8.835941 -0.9757705 -0.7429419 15.589594 1.5404968 2.2903714 -4.4463415 16.927517 -0.862889 3.5219033 -10.339924 9.130518 -3.8015835 -1.4340439 9.134325	Trapoxin A is a homodetic cyclic tetrapeptide constructed from L-phenylalanyl (x2), D-pipecolinyl and L-2-amino-8-oxo-9,10-epoxydecanoyl residues. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and a fungal metabolite. It is a homodetic cyclic peptide, an epoxide and a ketone.
132131	-0.85438645 1.5725242 -6.244816 -6.635076 -7.7487144 -7.6023893 -4.556086 3.3518252 2.2935064 5.5063996 10.122044 -11.760107 1.9412084 13.334456 8.407162 -5.9791865 11.874621 -1.5461384 -19.497122 -1.6234426 0.43974876 -15.769566 -3.5103414 -4.3903136 0.28510356 -3.335562 2.661718 17.238771 -3.663016 -7.9854794 -0.8656896 -3.7894545 2.7021723 5.1239023 5.9369197 6.7876735 -0.9904576 5.0226893 2.1841757 -2.3037891 1.8714713 1.5029674 1.816076 -17.12764 -1.6964592 -1.0897262 4.0191073 -3.1796863 1.9357108 9.622297 8.957172 -4.33626 7.672559 10.915483 0.36675546 6.522876 -8.592185 -4.3790784 -3.6599731 -5.1749883 5.4812465 -5.9409637 -3.41008 7.661085 -6.0063004 -0.46270287 8.230867 6.6968155 -0.69952846 7.2053003 3.541143 -2.938967 -11.570677 -0.78336793 -0.79255056 -6.116419 -6.826817 10.633779 11.04891 9.691503 -1.2816453 -5.533657 -4.0816 6.423373 3.5721116 -3.1923435 0.7384623 -5.781164 10.4672985 -3.8911397 -0.93484795 -1.991918 2.3017998 -2.075279 0.49939036 6.4462 4.903526 3.6911569 -5.7988105 -3.8524673 3.0164676 -14.300547 -13.389229 -3.738691 3.9279037 4.148894 0.06607537 -5.329824 0.82015485 -0.230403 -6.1875024 0.8229477 -8.328461 -4.0111103 6.645175 -3.9765785 1.8159484 -2.2062638 4.070354 15.40408 5.430105 -0.09866333 -0.8329251 -0.10179168 7.87742 -12.762374 11.086526 4.7493234 -4.884236 9.087372 7.5553346 0.35901546 -14.074638 3.5920403 16.654394 5.54856 -0.7632871 2.0721571 15.302971 14.742357 -8.253099 -4.904955 -6.1755266 7.5860295 8.945966 -15.287766 -5.614346 0.49750903 -10.633197 -2.667786 2.186608 -3.8213353 -24.394089 5.4187994 -0.42492244 -2.5979624 9.610613 7.26034 5.2327185 -8.905201 -7.597817 5.255395 -0.050050173 -9.203581 5.9230123 -3.3066444 12.673268 10.00789 -10.050792 -6.074546 1.4386384 11.627862 5.3594975 0.3867404 -4.724748 -3.3281505 7.5957794 7.469027 -4.9570327 1.4011285 2.6332006 -2.2683728 -13.8714695 -6.4112234 4.8984175 -3.3363001 -14.861482 10.47252 1.2457085 2.866848 6.5011816 6.92458 2.3568566 -0.913998 -1.3495452 -1.5822463 11.626054 -2.907989 0.8442251 1.5216072 -1.0360813 -9.146685 2.3397162 8.748524 -3.7272594 -0.6399164 6.212983 -5.009367 7.0030456 2.4322975 -4.618696 10.1596365 1.0396451 -7.6166286 7.2119327 -0.85132277 0.11911364 4.163327 2.2512224 0.7586215 2.8505092 -4.061008 -7.298648 3.3109572 -8.464324 -0.60889506 7.1524277 -2.181146 4.256294 -2.2318015 7.163396 8.477243 0.70866305 -7.9010644 0.5767116 1.4237593 -0.5997004 -4.9917035 -2.986503 -11.120183 -0.501537 -0.40365067 -7.430146 -0.15589954 -2.455581 -3.478908 2.98151 3.3792233 -3.3402276 -0.48464048 3.1733637 5.1995845 -0.13103801 1.9994595 -2.0935867 -0.9441643 5.62348 -5.0136714 4.013381 -6.9117923 -1.1568575 -12.5468 -6.815182 4.061416 -7.358622 4.9634647 3.0957808 5.0909843 2.9811952 -0.16660933 4.8595076 -4.570013 1.8040323 17.307325 5.9946136 -1.6532782 3.055382 12.468123 1.8601263 -3.780613 -17.756847 -0.42530215 -6.6190176 5.3960366 7.338684 -7.028806 -1.1550257 4.4927707 12.821774 3.2834423 6.947387 2.1403596 12.154488 0.75454336 -2.5314946 -11.809361 6.9237423 0.06715884 5.242772 7.194078	Drummondin D is a chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a chromenol, a methyl ketone, an enol, an enone and an aromatic ketone. It derives from a filicinic acid.
51039	-2.7154374 4.8184314 -5.561361 -2.3930137 -0.6707052 -8.213559 -5.5217795 0.5311996 -3.6807163 1.8298452 3.248644 -5.489693 -0.05841121 1.99263 -0.45998335 -1.792371 1.1485488 -0.035694025 -7.284066 6.783689 -4.2082033 -4.9163966 -3.2859316 -5.022721 -0.9918215 -0.30262992 0.51653266 3.0373087 -1.5327135 -7.315349 -1.0867056 -2.9763606 3.2235842 6.772305 2.3140337 5.038524 0.31507877 -0.09559095 -0.8430962 3.3624685 -5.1330466 3.5448568 4.3434424 0.6308543 -5.9814515 -1.4410094 6.636883 -3.352984 -3.9831917 0.36794606 7.6234326 1.5538127 3.0137932 1.9599463 0.028754503 0.36476853 -0.69762546 -1.7835925 -2.805359 -2.0707474 0.9137336 -2.8511236 1.6490222 5.3339834 -5.6412306 5.0773582 1.9342484 3.0327513 -4.24704 2.676973 0.5363158 6.9002047 -5.7548375 -3.657176 -3.260447 -3.041612 -6.183215 3.4133072 5.3427653 8.326882 -1.2476201 -5.5402145 0.45509267 4.1135178 -0.07482046 -1.2540896 3.4827266 1.9094671 9.844019 -2.0816185 -4.4133477 -4.607783 -1.4177579 6.828158 -4.1775537 4.4243436 1.0357256 -0.9738112 -7.2649364 0.49477518 3.1923668 -4.6714363 -6.9309874 -3.137154 5.030348 -2.6614149 -1.3998196 -2.4955146 -2.8165765 4.516407 -1.1206887 -4.94119 -7.074737 -3.040029 5.2538404 -3.197482 5.3163056 2.8551266 0.9435078 5.168788 0.2903137 -4.693856 -6.1706443 -0.8188389 6.802558 -5.9324403 8.938664 5.5348415 0.8449447 2.2093787 6.4695764 2.618585 -9.955212 6.8761063 9.4141 -0.21991302 -0.3444117 -3.304697 5.2482624 3.7013042 -1.0158421 -0.17125572 0.87504715 2.471096 12.280105 -5.978851 -3.5059464 7.726672 -5.607017 -0.2718677 7.284298 -4.3854346 -8.043596 1.7351943 0.5613691 -2.0748823 7.2580094 1.1713765 1.5020149 -8.194483 -4.0185847 -1.398329 -9.6222105 -0.9835166 1.2193434 -7.2143216 16.34142 4.4824386 -4.002719 -4.0274305 -2.8721993 -1.2318424 10.398848 0.59073746 2.1515346 -4.5951176 7.8212757 4.9747343 -5.9735193 -0.34945363 5.1402855 -0.3218379 -5.2303524 -3.101566 3.2874253 -0.78542763 -4.819797 3.2255476 -0.1409027 -0.6856587 11.35126 -0.21811563 3.3409865 -3.4648337 -5.052839 -0.52050734 4.2263074 0.7508876 -0.47674137 -1.7040553 -1.0463274 -10.151909 2.2304914 4.665864 1.458224 0.7883727 3.9788496 -3.8918946 5.2949176 2.5369563 4.134909 3.3951242 2.9850094 4.5946984 4.839256 3.8833535 -5.593314 1.2227623 0.20346814 -1.6867142 4.6130733 -5.262927 -5.036675 -1.9031879 -9.871895 -1.3480098 2.716513 -2.8455896 -4.278852 0.21087936 3.2372065 7.138386 -0.34083948 -1.6767571 -0.56390375 1.280798 -1.1924167 -0.43348524 -0.07041191 -0.47878358 0.6328721 -6.021361 -3.1145623 0.1091782 -0.8656466 -4.1230326 3.3032408 0.06786739 -5.187253 0.39919975 6.1206436 7.4223886 -0.3762238 -0.8149153 -4.667192 3.3331075 5.760247 -3.4197116 2.31135 -4.8836193 -2.3139226 -4.3114414 -6.0216637 0.4364276 -3.9339166 -3.2050653 1.1316171 4.8489566 4.4245563 2.6455078 0.32457885 -0.81710947 2.1360288 7.809554 8.3738365 -4.4316034 0.7178391 2.0625465 -4.2865176 -2.6236646 -6.443249 -4.7759185 -2.7581728 5.580367 4.005632 -2.2556045 2.8428082 2.4694827 2.2263412 -1.7687844 5.412551 -2.4646292 5.5315394 -2.5747783 1.995055 -8.420967 1.6086496 3.2167902 1.9334838 4.3408427	Cefaclor is a cephalosporin bearing chloro and (R)-2-amino-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug and a drug allergen.
1014	0.8095125 2.4891338 -0.38162807 -0.015740544 4.0222287 -3.2450442 1.0168493 1.5916277 -0.2652912 1.8363316 3.4933794 -3.0914993 0.03167607 5.4834166 0.88879144 -1.6902705 -0.70055187 -0.059613153 -7.7904353 3.016905 -1.4979986 -4.907051 -3.2990723 -0.6435807 -4.28058 2.3855727 -1.1683143 4.1386867 -0.9770173 -3.2379203 -0.82308376 -0.78000915 0.27079633 1.2930678 3.7734199 3.0894182 -0.074100144 6.161277 0.0012935996 0.17810573 -2.162354 -0.07795364 -2.679156 -1.2461282 -5.2586603 1.8169909 3.4265184 -1.8792235 0.67505205 -0.83772516 3.4528835 -1.9403297 3.2255003 -0.766233 4.135168 -2.2988043 -0.16346887 -0.10006566 -2.065094 -3.7353868 1.018683 -3.1627996 3.5402498 4.0706096 -0.34169823 1.9827427 -0.20253235 -0.9864174 1.7260089 -1.7640829 -0.45221573 1.980307 -3.3963628 2.5961967 1.8104035 1.9932652 -4.689594 1.889788 0.29711205 2.5543075 -0.3771967 -0.23513845 -0.83087444 0.759338 -1.2916373 -0.5445554 3.7891536 0.8017867 4.2765985 -0.13200378 -2.833446 0.27057427 3.1682222 -1.4534124 -2.145738 1.6161854 4.1420856 -0.10975017 2.2319994 1.558744 2.6297712 1.8618674 -0.96550465 -0.45732707 -3.9125025 -0.17492233 0.30240548 -2.3947153 3.5396461 5.0211964 -4.546327 -0.9353402 -3.719114 -0.525302 4.170327 3.2687259 -0.086450964 0.8050394 0.7585903 1.9812112 4.2215667 0.0053757317 -5.4537935 1.4006059 0.43962246 -8.478232 5.8059926 5.4690013 -0.84535825 4.2741923 2.544363 -1.388163 -3.093636 1.9581771 3.7074754 1.7707762 3.7063134 -0.12311538 6.2038813 1.817506 -1.7838311 2.1239839 0.50802314 1.4833063 6.0333295 -4.253065 -0.09574821 5.415185 -4.115621 1.0854833 3.6041696 -0.2243347 -7.1682467 0.48573798 -2.3946254 3.5510044 1.9472649 4.2034917 6.1780543 -1.3446069 -1.5435665 3.5278885 -4.4509625 -1.9326522 3.4164789 -1.9492227 3.0219817 3.5471437 -1.010055 1.6899269 4.7396326 5.8126397 2.5588462 1.0875238 -0.12148828 -0.22038272 8.401337 1.2747641 -1.0651945 -2.120201 -0.022144914 0.65849036 -2.5566816 -4.6594677 3.6711998 0.8933181 -2.3165169 0.63724107 -0.6673429 0.3485043 4.88585 5.218346 0.87677586 -2.2313495 0.25340813 1.105506 0.4136341 1.5469435 -0.8446741 0.1748893 -2.7910266 -1.4132133 2.1707244 0.03310028 3.1610475 1.2725285 -0.21822107 -0.43950897 2.3805504 2.6518402 -0.62339664 -0.005788982 -1.2414862 -1.1279774 -1.4258789 1.6759499 -0.76530755 3.9534128 4.3446503 -0.7639501 -1.8706977 0.60674495 -1.0807265 0.44092864 -2.5915484 -3.662459 -2.6225634 0.06727982 1.2178881 -0.062325034 2.5564272 2.6727512 -1.4283004 -0.88428485 0.67680323 -0.36533546 2.7945683 -1.2486798 -2.9926908 -0.93089384 -0.622893 0.97248614 1.0380379 -1.4472382 2.6659784 -0.17564733 -1.6323622 -0.09799664 1.0009301 0.13975734 -0.3262235 3.248273 1.53752 0.7725699 -0.05424814 0.5795198 0.1993619 -2.5470688 -1.41268 -1.4971287 0.9825122 -1.7610606 -1.0086498 -2.119999 4.6641145 -0.08198999 2.3146458 -2.5696855 1.032464 -1.145592 -1.6135302 1.1708659 3.238751 -1.214708 3.4938645 3.190731 -0.78762627 -3.2706008 0.30367172 -1.9276308 1.5871837 -2.3633232 -2.633247 0.34628808 1.2596235 -1.715319 2.809171 -0.44573832 0.7426808 -0.70341617 2.6522317 0.04852294 1.6789956 -2.2426467 2.2517924 -3.0641222 -3.5850174 4.44203 2.8001878 2.5199203	Phosphocholine is the phosphate of choline; and the parent compound of the phosphocholine family. It has a role as an epitope, a hapten, a human metabolite, a mouse metabolite and an allergen. It is a conjugate acid of a choline phosphate(1-).
124079397	-6.8789053 10.883305 5.329979 -3.5165858 2.9640148 -33.00701 3.294354 0.66588175 17.91536 9.049094 0.94117385 -8.676521 -16.121218 6.6777306 7.309095 -4.9445405 8.674218 -15.200506 -40.923122 18.407537 -11.438135 -28.28703 -20.129093 -11.528665 -14.090349 4.757043 5.1850214 12.861718 1.1999998 -12.934258 5.3781595 -5.234793 4.5511518 16.390799 28.60407 2.7186065 -10.592615 21.659592 3.693181 2.2629423 -16.809353 6.2918973 -3.243899 1.1955367 -8.357073 -1.807918 -2.6367707 13.37623 -1.5394677 37.72048 13.58905 -5.1862545 18.833208 4.6564627 27.489336 -1.9925423 -4.9007173 17.272335 -5.7507577 -6.028767 6.9890203 -13.061115 5.038859 11.315844 -10.881691 2.0413537 9.403893 5.673262 0.24899766 -11.011237 1.2763429 7.748578 -23.162971 7.9041667 -2.7058787 -11.287864 -31.644722 19.300806 0.52166915 6.1468773 -22.38455 -12.605033 -10.281341 7.9849863 11.95182 -6.3767147 14.722854 5.2678723 18.941998 -6.310368 -3.8767502 3.2258487 0.2306855 8.783415 -5.8356295 -7.75869 14.9370985 3.2200127 2.1293414 -3.7379053 19.056723 -0.41100192 -23.706211 -1.7378545 12.464575 6.8029513 -3.7137518 -0.33502012 3.1752958 14.263001 -15.682467 10.889609 1.4716123 -2.260896 25.445993 -17.065493 -5.86592 11.416756 17.535345 16.18222 16.973112 7.516681 -19.947603 -6.028845 13.68598 -36.76506 32.29404 16.386934 -20.3297 16.575752 4.148059 6.294397 -24.849989 32.76714 36.128826 6.487853 7.292573 -5.3099403 33.334282 24.131697 -14.8327675 -1.0898063 4.5820527 10.355917 39.476593 -19.5637 -14.174667 33.144142 -25.068771 3.3993275 14.247768 8.006585 -16.94208 9.229945 -1.0521634 9.134276 33.487926 20.004763 38.281834 -8.173966 -35.23719 0.9303906 -18.40687 -3.1989748 12.554162 -4.940595 47.125107 17.141314 -22.117188 2.2900245 15.355892 21.429388 14.1155405 -3.0646074 -5.9954286 -2.4026322 28.303509 25.709341 -10.558808 -10.2801895 -16.57785 3.769298 -17.532324 0.8596846 4.1511507 -3.730839 2.1540554 -11.91578 7.990022 1.5799121 13.910389 11.912851 4.5648956 10.197379 1.011205 11.270098 3.2859955 3.9019568 6.134386 4.746846 -2.8063111 -4.7127886 10.3793745 25.292294 8.048448 -3.6874404 -2.783039 1.9877888 -1.925444 12.67036 1.2784728 -6.090898 -10.369163 -9.438526 -8.004724 15.6762905 -6.212614 -1.0328214 8.997744 -8.232683 -3.3576336 3.0199225 -4.187935 17.11957 -12.657165 -14.744454 -18.04521 7.147267 4.2459555 12.279648 -2.1181753 5.000517 0.5914712 -0.48683763 -2.8695347 4.626032 19.299332 -1.598131 -25.010204 -10.466787 -2.9784322 -0.20839374 1.3584335 -6.9062657 14.817586 3.6182563 4.503116 -12.348538 -5.58795 -2.0374987 8.268428 5.5492163 -9.282723 10.73171 8.768666 12.100105 2.5885768 -27.202581 -10.246669 4.9747324 -9.873724 -12.706161 2.8452604 -5.346382 6.4057245 -6.951373 11.690563 10.452735 20.536213 -6.319186 -0.27153856 -0.35580292 4.9577823 2.9999857 25.749422 24.201181 -5.57639 -12.907948 14.08194 11.490455 -2.826698 -4.691702 4.9546866 0.7217197 19.224844 -15.622051 -8.5027 -4.7865267 21.776756 5.673947 13.75276 -11.402133 30.851269 -4.3818865 8.472919 -29.711708 -4.6062336 -5.617171 15.110369 8.487868	Beta-D-ManpNAc-(1->3)-alpha-L-FucpNAc-(1->3)-alpha-D-GalpNAc-(1->4)-alpha-D-GalpO[CH2]5NH2 is a linear tetrasaccharide derivative consisting of N-acetyl-alpha-D-mannosaminyl, N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and alpha-D-galactosyl residues linked sequentially (1->3), (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.
72193827	12.984873 26.33121 9.058513 -17.618437 7.9331884 -29.033236 -10.485096 21.727188 -7.1178207 21.196146 30.095268 -24.03091 3.009369 4.7389255 5.1974287 -16.369001 6.268404 10.508801 -44.046635 10.594267 -24.731455 -19.845062 -16.524654 -34.330166 -21.60028 19.842539 5.3915386 31.725002 -16.728428 -21.785799 0.19813964 -10.549157 -1.1354654 21.774523 33.762672 18.112825 -1.7795134 38.322598 -3.0744092 15.43943 -12.99655 -18.293987 -5.8075123 -10.1863165 -31.129295 3.2235706 4.9578447 3.6348047 -7.0058136 15.02286 33.927216 6.928975 24.375387 19.302984 23.769058 -18.03063 2.7067332 -2.9268506 -7.064582 -17.122543 4.0853066 -28.25886 7.2470326 32.62452 7.3014574 0.21502656 6.714471 -0.18752092 11.272081 -9.09091 2.98701 1.5867972 -24.254786 14.392969 -4.1574154 6.044029 -19.218946 18.327557 10.407965 7.6962104 -17.318945 -11.017287 1.8989497 21.566797 5.6328917 -2.444123 14.476211 10.269467 33.294033 -20.57631 0.52949214 8.786307 18.68451 -1.9032732 -8.743056 -2.691679 14.926765 -1.153757 12.560587 15.385042 17.355337 14.774536 -18.102098 -1.7375394 -17.627531 7.2604275 3.3291116 0.60226077 16.36361 34.583126 -25.276823 4.0046234 -26.542044 -7.399433 15.259462 1.3084666 -10.272215 8.526228 24.467978 28.308826 40.82904 1.3297064 -27.352716 0.03836109 22.127314 -50.401123 38.92764 34.293015 -3.8620296 33.50027 30.346796 -14.669972 -21.672531 22.201807 34.74995 -4.6793246 16.257164 2.2192616 43.8469 16.119545 -9.226058 -4.3003316 7.6795373 23.160728 41.40915 -45.73697 -12.142875 43.133587 -34.82125 2.3313105 16.874807 -0.4508959 -33.674965 5.4449935 -13.30591 10.044251 21.071308 35.16219 44.808754 -12.128291 -28.300968 9.511897 -25.907587 -20.762167 24.006973 -7.978251 30.061659 28.375355 -23.276772 10.461608 10.544573 23.932638 7.8728414 -3.930057 -0.5773909 -5.612642 42.58263 14.162874 -16.478771 -21.33211 2.6285849 3.665201 -12.86128 -2.7387035 23.315933 6.6838136 -7.1685095 -4.3192906 12.222599 13.734913 16.310331 31.626083 -1.3321942 -4.5647845 -6.2412686 10.464168 6.526309 6.492547 7.2847347 2.415792 -15.752351 -10.039046 15.555381 18.525505 7.587782 -8.972124 3.925759 -6.682273 14.568217 10.135796 -5.7712283 4.1627083 11.470119 -13.298171 2.106615 5.1616383 -9.454368 0.3244869 25.102982 -7.6094184 -8.923778 4.846311 -17.973715 12.765076 -45.0465 -3.978281 -14.54598 -3.3172624 -8.766966 10.036344 1.4897561 15.4057665 -11.4082775 -14.0994005 3.8705053 2.3542235 36.151264 -6.3319163 -10.849337 -6.9401274 4.0771422 -5.4897714 3.418831 -11.189424 14.456097 7.7058268 4.6029754 -8.346014 -9.819018 17.121874 24.994741 6.5835342 4.034349 3.4217398 2.2655098 0.930634 17.048597 -28.41729 -19.031384 -13.197043 3.7055776 -16.153738 -5.9002504 -10.648921 14.02553 -3.2611365 10.776417 -7.0680656 23.136189 -10.353727 -10.290967 0.7492446 14.419092 3.2913966 18.356627 25.589834 -5.312682 -15.591438 14.472504 -5.3604927 -7.59805 -3.805622 -15.723296 -1.3331245 26.221594 2.7686405 2.343135 -11.781888 18.127394 7.4637327 26.354795 4.781994 21.903633 -5.356458 11.641015 -22.066881 5.7113156 9.210507 9.707334 13.118922	(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA.
70679225	2.7237816 11.736864 5.1603794 -16.53403 3.5351076 -21.31947 -4.4077063 11.292434 -5.8900366 6.8539433 9.95372 -22.74809 -3.8429139 -2.4147058 -2.481326 -8.120692 -4.424363 4.771886 -29.341696 4.0601983 -17.474512 -15.507069 -5.5025077 -29.590828 -10.351222 17.67953 3.7591734 18.416224 -11.136424 -13.76619 4.6655054 -10.931112 -1.877187 16.39741 21.390244 13.241141 -13.572983 30.587383 -7.2718377 15.885073 -10.33848 -18.134415 -3.2488637 -3.636791 -22.036013 -1.062805 -5.7200966 10.815749 -1.7281208 24.618765 17.403284 7.1459475 14.821269 10.7534485 17.212938 -13.41688 4.864057 3.2999399 -0.001282692 -7.57468 -3.8222067 -27.19938 7.1562324 27.753471 8.802261 1.1683854 2.2453883 -0.3230722 2.166921 -7.0874305 -0.7238379 1.0843105 -13.743553 13.761592 -5.955871 -1.4718554 -9.197395 15.457776 2.0080533 6.0933313 -19.257435 -6.954141 -0.7409448 15.228485 8.048847 -5.049845 13.69348 8.682739 29.582495 -11.906335 3.7442846 9.55549 9.443139 -2.1503983 2.7998781 -1.0095447 4.1794043 2.7641025 7.2341475 16.267954 15.566008 10.52177 -15.777948 -3.6557314 -10.641108 9.440199 -0.35622036 8.955593 6.883431 19.368544 -13.464107 10.2203245 -14.494266 -3.7448378 10.341783 -8.3278 -5.61832 11.063079 17.027227 23.852858 26.503605 11.811999 -22.316202 -1.3796383 8.830936 -35.96901 20.914637 27.454887 -4.308374 13.389036 24.892725 -10.467816 -13.68058 14.870634 22.764095 -5.3798213 9.420696 4.0181174 34.52654 0.7914096 -18.815708 1.2163253 3.585664 13.0165 32.304882 -34.39018 -13.212721 26.855106 -21.62421 3.1467836 10.638885 0.15355475 -18.353027 9.8950615 -9.677807 9.147286 19.264471 24.879637 35.93777 -2.8795657 -25.409992 4.5879736 -14.555892 -17.406282 17.160318 2.8638232 25.984102 18.767872 -11.427974 14.306774 8.754623 24.889103 0.13667999 -1.6125758 -7.754419 -2.7842574 34.017937 19.128822 -29.967377 -32.599632 -1.6255125 3.1078408 -14.646195 4.932139 16.063484 8.108596 -1.4147183 -1.9581699 14.314933 20.552643 8.89847 27.95004 -6.2874994 -1.0618184 -0.2892929 6.2969127 1.5228612 15.366871 11.034245 2.6508799 -12.392589 -1.1364194 9.951279 12.671583 6.9694595 -17.206219 0.077903815 1.59697 1.6965364 4.2681637 -3.4366214 -4.832623 5.1053247 -18.261526 -4.215698 4.211382 -16.628078 -0.9867818 19.718872 -11.571945 -8.162397 9.602695 -8.713105 12.588533 -38.155975 -0.49912453 -14.915695 2.790173 -13.701833 20.467682 -0.28191012 5.5280786 -11.653886 -7.3004155 3.1801336 -1.9212912 26.086578 1.8313432 -14.416304 -0.18832335 -4.194533 -7.178554 7.385097 -6.5509806 14.711704 9.525493 3.3102536 -9.727923 -9.730368 14.1523485 13.902165 0.61519766 -4.3468904 10.631046 4.454065 -2.868794 11.779103 -21.13733 -16.012514 -3.3812945 1.0302057 -13.616979 -0.23125732 -7.9776583 12.004493 -1.106808 6.0784397 -10.044588 20.407253 -8.749784 -8.6742935 -8.87384 -1.4214059 4.253827 12.175608 28.265167 -8.259283 -10.959116 16.899265 -5.617074 -10.462641 -3.5176086 -5.3235555 -2.7155523 25.372473 4.230525 -2.1740992 -0.88195324 19.154636 13.299283 18.695211 3.163104 21.739206 -5.2097993 6.301224 -23.416931 8.54001 -2.3275297 12.881206 12.397179	N-(2-hydroxyoctacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
46224574	-0.2520687 9.745864 3.3845656 0.8707953 1.3290076 -19.52699 2.8960075 1.4606056 11.404373 4.2845135 0.4232693 -5.9649262 -8.215974 8.208579 4.256306 -2.2265546 5.0726733 -6.077639 -23.132154 11.430931 -6.097314 -13.736958 -11.294633 -4.286475 -10.143203 2.8764443 1.1968362 5.6826487 0.9906807 -4.993272 0.9511929 0.03741247 3.6206968 8.021617 16.308716 0.16462639 -3.1740022 9.138667 1.4697137 -1.0459715 -11.214582 3.9279006 -2.7692127 -0.16299592 -4.7732506 1.2951092 0.7475959 4.665252 -1.2717117 16.148525 7.517293 -2.6027937 8.582611 1.6165594 14.132028 -0.31486872 -3.9672418 6.985854 -4.80371 -3.0952148 4.2889214 -7.4463367 2.071508 7.4055724 -4.807934 -0.10272164 2.671553 3.7774477 -0.009105176 -6.3578587 0.8956232 5.061664 -8.999901 5.2170334 1.8337499 -4.353579 -14.396463 10.666795 -1.32274 1.888093 -5.6693387 -6.920438 -4.4009113 1.4920682 2.2192268 -1.0345029 10.222778 2.551961 7.0444717 -3.6381774 -1.3738184 -1.382779 0.6187235 1.3545945 -1.669371 -3.8026946 9.951851 1.8684934 1.624478 -3.1428666 8.970759 1.1293944 -13.073317 -0.84288055 7.451553 2.571526 0.95817006 2.2059703 3.2313526 4.3458633 -7.0464034 4.355325 3.8651288 -1.8999534 13.133113 -7.949749 -4.1091967 2.6235113 9.509978 6.7307005 9.413334 2.537888 -14.106568 -2.670368 4.7064033 -16.445995 14.132644 7.9954457 -10.563285 8.085073 0.5926108 4.115983 -10.351215 13.57191 20.869268 3.5164344 7.7819157 -2.5584867 13.420128 12.064828 -5.954726 0.6110181 3.2917795 3.8441024 20.177237 -6.3790393 -7.220185 15.063756 -11.985569 3.1733675 10.382771 3.415678 -10.7639675 2.1511679 -1.0372461 7.0862284 17.099224 9.91365 17.139322 -4.6927195 -14.859704 1.6776912 -9.341468 -0.4211014 4.8609533 -3.4072328 26.238354 5.562827 -9.255646 -1.1169096 7.819654 10.652167 8.371397 -3.0467768 -2.9747806 1.1194844 12.119845 9.443849 -0.21968597 0.6371405 -9.716331 1.604424 -8.968169 -0.7736295 2.6108007 -3.0491173 5.052494 -8.334673 2.2587748 -2.3182843 6.0858245 6.0285144 2.9456584 4.6061616 0.34869838 8.134176 2.3092382 0.48498774 -0.8217452 0.96160084 -0.84238017 -1.9601076 6.6359034 11.072444 6.0024943 0.48224366 -2.5634327 0.6227591 1.2303799 9.005517 3.0711062 -1.3749902 -7.438462 -2.7866664 -4.772336 6.81293 -2.1386094 2.328705 6.770316 -5.9924965 -3.966215 -3.306841 0.021788195 9.001073 -3.2286825 -10.348432 -8.830266 1.8182145 4.284642 1.9909815 1.0748429 3.2184932 2.1724582 3.3044508 -3.7122362 -0.0054017305 11.048621 -1.4657073 -11.000516 -5.543327 -3.7252586 -1.9415362 -1.5780127 -1.027593 9.076563 1.7970259 -0.12749636 -6.719157 -0.82604533 -2.3868265 3.0135307 2.8968287 -5.687425 4.8896804 6.178379 8.641407 -1.0560621 -14.359764 -6.486771 3.902638 -7.0915985 -5.0098743 2.3648884 -0.12217819 2.6991346 -4.1172004 7.438664 2.4572163 6.7499504 -1.7140838 0.9469999 2.2498274 1.8134967 -2.711548 14.193451 14.163414 -1.2377641 -8.857033 5.462004 5.24541 3.2526712 -4.8363066 -0.693782 -0.62541413 8.068533 -9.352724 -3.9743934 -4.8558702 10.026381 2.450451 2.8987 -6.367837 14.383748 -1.479438 3.5814357 -11.394815 -3.0529037 -2.0976963 7.5743427 4.5895286	Beta-D-Galp6P-(1->4)-alpha-D-Manp is a disaccharide phosphate corresponding to part of the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is a disaccharide phosphate and a glycosylmannose derivative.
17521	0.31474286 2.437222 -2.0265934 -2.598137 0.07771221 -1.1815789 -2.5412037 2.2154408 -0.77786607 1.310626 5.6340017 -5.650794 2.2366529 6.482495 2.4303403 -2.29969 2.8380554 -2.364368 -7.781728 3.554663 -2.7819364 -2.7562606 -0.8796931 -3.3262115 -1.2101382 0.5598977 0.20961249 4.406734 -2.8879442 -5.2577405 0.16306333 -0.067219324 1.8233279 6.8048763 0.7537631 4.2793584 -0.9037729 4.500171 1.4151261 0.45095462 -0.055442736 2.3402903 -0.86547 -3.9004352 -0.9598148 -1.6467332 4.4772534 -2.1244354 1.0746201 4.0068326 4.1408067 -1.465814 2.237325 3.6576452 2.2580073 0.3424142 0.022369951 -1.8290248 -2.4019725 -1.1028271 -0.6287705 -0.109433085 0.9254305 0.9918958 -2.8112907 1.5084095 0.010165278 1.7302256 -0.16355164 1.5866005 2.1284566 2.0655391 -4.366051 -0.63658404 -2.7603981 -1.2012752 -5.185538 1.2615144 6.0357156 5.074343 0.24553393 -1.7631761 0.08074513 3.66816 0.49320713 -1.4880689 -0.27036628 0.3718583 4.16403 -1.0054896 -4.009354 -0.26047876 -0.76949716 2.9154217 0.0047489256 1.3658135 3.8659341 0.56169367 -0.8625256 1.5181873 0.09180713 -4.5815725 -3.1504319 0.6195624 0.42237958 -0.0033881348 0.5587399 -5.345634 1.8080521 3.2066753 -3.435175 -0.3571958 -3.3625336 -1.425598 0.8356819 -1.1888983 2.5023472 0.70942235 0.2889911 2.8393571 2.9187086 -0.6558507 -1.8348225 -3.8534617 4.2419105 -6.024305 6.8114867 0.9678931 -0.31495753 3.754709 3.4902322 -1.0919596 -4.8562493 2.7128386 3.0241394 1.2644656 -0.08656703 -0.67984915 4.5694475 5.1410565 -2.8756347 -1.9721065 -1.7254643 2.093067 6.6352897 -5.370503 -1.8094329 2.6480408 -4.7922864 0.45928913 1.5709132 -1.6664591 -7.483382 1.3024119 -0.3607664 -0.68646455 1.6728065 1.4259257 1.5450076 -3.8811393 -2.7598035 0.12306473 -4.8107715 -1.8196867 4.2899017 -1.9587806 3.9807146 6.0782146 -2.5427365 -1.5090233 0.09329598 1.3648585 4.196769 -0.55312335 1.8738111 -2.8300118 5.349307 3.862918 -1.9027996 -0.70342016 3.0761607 1.7736334 -1.3644183 -0.886392 2.1826873 -0.03150037 -6.1879115 2.247948 0.25201663 1.5780805 5.2270203 0.9479162 -0.02162084 -2.1240773 -2.4641507 -2.0345135 -0.8107077 -0.876205 1.0501039 -1.157743 -1.5617424 -3.240052 1.7806592 2.3273463 -2.7047374 -0.39540377 -1.3945827 -0.75862265 3.3814716 2.9378836 -2.4366698 4.7384906 1.2615861 1.9756516 2.8566897 1.9837306 -2.2384176 4.20582 0.46868426 -1.4403642 0.7228553 -3.3734066 -5.2205706 -1.1529481 -5.330482 -1.3484488 5.80569 -2.391776 -0.38809982 -1.715486 1.4834778 8.036283 -1.1924975 -4.178325 -0.5820513 1.9050928 -0.6830258 0.17018864 0.7975328 0.15960155 2.6422966 -1.4015284 0.24469346 -1.5828137 -2.1970634 -2.0416522 3.4357073 0.14315306 -3.000267 2.1714628 -1.0644323 4.676882 3.6997669 0.108571306 -3.3035524 0.65610945 2.195475 -2.598585 0.99856704 -4.049093 1.0920198 -1.4800173 -3.5674632 0.6841798 -4.1528907 1.1278164 0.398259 0.9539218 0.4931764 2.5165117 0.89503735 -1.5760772 2.562237 4.8586984 4.3007627 -6.076363 2.335853 3.9162776 2.0450861 -1.1346338 -6.4474716 -4.4584 -4.6198645 3.6160727 4.710354 -1.6765918 2.4261384 0.8545179 3.8453395 -0.0740913 3.9760695 0.35529312 4.158306 -3.903494 -0.10877819 -4.1791186 -0.82217306 2.760754 -0.63093275 1.9848508	Methiocarb-sulfoxide is a carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfinyl)phenol with the carboxy group of methylcarbamic acid. It is a metabolite of the pesticide methiocarb. It has a role as a marine xenobiotic metabolite. It is a sulfoxide and a carbamate ester.
91826527	4.2219057 42.6237 2.8654506 -76.7795 6.2293286 -78.3651 -24.643124 35.723236 -42.33144 14.55397 38.74485 -63.839798 1.4593403 -33.493217 -17.3451 -37.98572 -2.408932 -1.301975 -59.570232 34.960396 -69.624756 -40.14576 -37.051777 -68.86376 -28.300879 28.521654 43.593834 42.411243 -34.748085 -56.99204 9.543757 -30.166834 -1.4490902 56.83444 30.426733 34.22559 -9.055042 41.418903 1.1824708 74.688286 -28.149963 -15.083997 -11.4941 -2.5203648 -82.61083 -8.484623 3.0753007 19.20335 -23.178484 54.34281 48.657387 25.817602 7.0978208 35.094555 37.72305 -13.578989 46.19064 10.152034 -13.362719 -27.315878 -2.4480097 -30.29711 58.9757 34.388992 -39.105244 33.447216 36.009327 25.469488 -0.7812769 12.881998 -0.4380097 49.904068 -67.93482 3.1103964 -31.616648 -3.1982594 -40.199135 2.1919272 17.657368 65.6037 -72.69897 -41.987446 -31.080248 63.961006 45.996315 -36.98651 10.929986 33.42917 67.3735 -5.885294 -7.48844 3.1125429 -17.193226 43.155544 -13.349973 15.914484 0.44850713 -8.21499 -34.90698 28.315784 21.262445 16.382504 -41.966515 -30.550962 9.214218 -28.416142 -24.957373 -10.18601 -8.84912 67.59967 -55.374588 -37.260674 -52.10724 19.864458 32.528767 -32.367546 18.172958 45.616394 22.941042 57.416264 32.705215 -6.579374 -45.61113 -0.060855247 44.455395 -75.067795 91.943214 86.21954 2.217383 34.4091 95.91205 2.9741209 -57.776863 69.205345 58.10186 -22.46792 -19.292068 -8.7306595 100.679596 5.0806904 -13.696455 -32.43773 23.567268 57.44148 72.761856 -88.25269 -19.863287 55.835335 -65.944916 -0.78921044 28.866934 -4.0020742 -33.458878 21.999474 -17.076965 -6.547004 61.764576 35.131905 65.55029 -37.485516 -79.850945 -4.105764 -47.233864 -58.75342 23.760128 -59.691536 96.469505 36.128204 -42.405384 2.319128 -31.357727 39.713497 23.754873 8.364755 -1.6033008 -37.44288 85.87808 82.068275 -100.873856 -106.83553 59.067127 -7.794493 -36.778587 31.489056 57.91268 27.881702 -19.916643 14.118795 29.060457 56.267906 73.5027 54.85232 13.973076 -42.7011 -32.65319 5.5510597 25.847363 32.114006 19.177101 -10.223568 -29.69084 -43.10079 21.892843 44.175106 -7.4122634 -17.864662 44.957684 36.335453 33.143196 43.885387 15.057086 4.7243047 12.5465 -11.597393 24.787806 38.062954 -64.015945 -9.374365 19.936684 5.8999023 17.780752 14.441345 -40.09608 13.419997 -80.69405 5.225829 -19.36162 12.104292 -59.05739 42.471004 -9.264285 16.615862 -69.503426 -28.083258 31.129425 32.667683 43.006115 0.9092947 -2.277825 12.371059 30.28421 2.3596728 -10.856365 -7.8888025 16.032438 -31.02217 1.1949792 -7.5907836 -42.692837 29.630959 75.26166 28.523172 2.766467 30.67441 -31.542141 8.808957 63.895924 -38.4886 19.167116 -20.353363 10.0578375 -51.791256 -20.682 5.101727 14.935765 3.659425 20.710188 37.722466 63.71327 -25.007383 -23.168947 1.5675596 23.018064 36.921726 69.21133 -22.229433 -13.876234 -0.09221974 -25.149456 -12.243104 -45.913376 -5.5322 -11.613947 22.20437 61.971333 -6.0214763 6.984308 10.784962 31.339804 -25.979067 86.89389 -13.929155 51.394768 -28.78358 -15.030201 -70.51665 13.828391 2.4889836 32.43784 32.82747	KGKGKGKGKGENPVVHFFKNIVTPRTP is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.
71464499	-0.3071514 1.9208221 0.18174046 -5.0592637 0.3067294 -5.8295536 -1.444704 3.3279343 -3.2471774 2.1289754 3.4384744 -6.2238007 1.1898385 1.4601862 -1.0472102 -4.626538 -0.42691472 0.6971605 -8.772158 1.8110272 -3.5152674 -5.462724 -1.7028997 -6.084802 -2.7128124 4.45443 0.8027062 7.079494 -3.0373082 -7.683444 -2.10476 -5.327763 0.28244138 4.971916 3.7524626 4.947319 -2.1231155 9.918416 0.9933791 7.447672 -3.6602397 -2.651104 -1.3205674 -1.8457968 -9.355629 1.5468206 0.71752477 0.60251033 -0.8233288 2.948893 5.3626285 0.12397286 5.263553 3.253133 5.4955163 -2.6097932 2.1946886 -1.6366667 -1.2147716 -2.6660213 -0.17447335 -6.315262 2.6940815 6.182512 -1.0627658 2.258295 1.9566963 -0.50987667 3.6626465 -2.754603 1.2063595 3.7862122 -5.2478285 2.6229594 -1.948215 -0.7296641 -4.920105 1.0205922 0.8953229 3.8905375 -3.2419837 -2.9322839 -1.856595 3.7316713 2.1101248 -1.4952304 1.3496509 3.9538174 4.99269 -1.3431332 -1.9826769 3.212908 3.6357026 1.092801 -1.0614939 1.7142202 2.8382485 -0.2526254 0.8829694 1.3542151 2.5759099 0.4821614 -2.9346886 -2.7664304 -7.9306097 1.6291289 -1.4823234 -3.4328249 2.5860627 6.5087266 -4.1920314 0.041258633 -7.369739 -0.7623856 1.4759914 2.9618647 1.6773698 3.016834 2.0463512 4.814198 6.76994 -0.16786045 -3.1241732 -0.43064722 0.7283525 -11.082253 7.371025 9.193494 -0.22673613 4.006133 6.802922 -3.7058413 -4.16901 1.6610518 4.064218 1.5788001 1.4210005 0.7135439 12.450307 0.6931707 -4.098039 1.213501 0.48046207 4.464222 8.338219 -10.483176 -1.2469414 5.3488607 -4.876341 1.5640314 2.1102169 -0.9650879 -10.453921 1.0015302 -1.861891 2.3241577 4.76609 5.966359 10.55367 -1.1987814 -8.861559 4.780546 -2.7286627 -6.5967093 3.5749338 -4.004417 4.7446656 7.434905 -3.2562292 4.8562465 3.5769358 6.248627 0.80011916 3.7049754 -0.05208835 -0.6671194 11.105536 4.5099196 -6.482283 -8.477439 4.577592 -0.56078255 -4.9951177 -0.9958862 6.025352 2.152502 -7.0695233 3.2293973 1.3178988 6.05712 7.829163 10.130974 -0.10531948 -2.7821994 -2.0501528 -0.33651847 2.265619 5.5895753 2.448915 -0.6564909 -5.816729 -0.6514746 2.6835036 3.1776183 1.0990833 -2.4124703 2.2526472 1.0231627 3.6184356 2.9892216 -2.190258 0.7627926 0.78820175 -4.537969 2.0820377 -0.34649804 -5.3007402 -0.6307703 6.781088 -0.7889898 -1.0643659 4.655771 -5.477845 3.43974 -10.341907 -0.35426953 -1.9709345 2.76568 -3.724856 2.5267234 3.4107392 2.4277763 -5.2233205 -5.4301376 3.836524 1.835803 7.7603793 -0.9783075 -3.8915632 0.22196619 -0.099291995 0.75592786 0.44146994 -1.5565726 2.0171964 -2.2416205 0.17548631 0.90556794 -3.005192 1.7065495 4.685718 2.7629046 -1.5556726 1.5357903 0.09384766 -0.5575402 6.099889 -2.9893491 -2.600257 -4.136013 3.3639033 -5.8855605 -0.13091412 -2.9497333 3.3578243 2.6323695 1.450743 -3.5234332 4.767499 -2.9777982 -4.5049496 -0.1406149 6.3939204 5.8699436 3.658346 3.8882968 -1.0686997 -1.9890622 -0.43580383 -4.53111 -4.900641 0.15462112 -0.84052587 -0.931677 4.4400415 1.4282477 2.4970064 -2.0969784 3.680781 0.25771505 9.772557 2.5500975 5.0536404 -3.1038246 1.2725487 -7.751993 0.3150856 2.2912457 5.7544065 4.1689816	O-pimeloylcarnitine is an O-acylcarnitine having pimeloyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
5463984	-0.7762679 7.1824307 -3.6602337 -4.6273813 -0.46017137 -9.041296 -7.406228 4.104668 -6.5366664 3.7304554 4.8206444 -8.067661 0.1659914 6.080581 1.8808421 -2.7007837 3.8366852 1.9878371 -7.800166 6.1977673 -7.282198 -2.7558212 -3.7589648 -8.816524 -0.47974202 0.37491795 0.83041286 9.174217 -3.722822 -7.481985 -2.6235 -2.7037034 2.4590645 4.7721133 0.9312035 5.814359 2.572006 3.954282 -2.0604186 4.641908 -6.1737404 2.2322288 6.005945 -1.9325229 -6.4483476 -2.2056127 7.204193 -3.0773506 -2.5846012 2.6347766 7.711197 1.610311 2.650719 3.4607902 -2.1162653 -0.8567415 -1.122989 -3.0105796 -4.241196 -0.93627274 0.34509385 -2.4049952 0.7704559 4.9148936 -2.3773978 4.3239436 -0.09207992 0.3768008 -0.45923913 2.2666345 1.1133885 4.6606655 -3.006624 0.35941285 -1.2476566 -3.8811545 -3.836681 6.6483617 5.481482 7.8078594 -0.6757259 -5.3087287 1.0635269 4.423046 -0.85265577 -4.604367 2.4605641 -0.8064567 10.906323 -3.274473 -0.3626522 -4.849268 -0.82016206 2.9865377 -1.5878853 3.6158223 -2.559635 -1.6646821 -7.9888005 0.46288037 -1.6861341 -3.4578547 -7.8939757 -3.8093529 2.9880261 0.6869902 -2.3066864 -4.308747 -0.99206114 5.264548 -3.1122973 -5.571303 -6.1148734 -2.6114187 5.9320197 -5.9040422 4.478043 4.2248626 1.7410755 7.9319587 0.72282255 -0.25477368 -6.9305706 -1.2990355 8.421718 -8.675444 8.024779 9.331453 -0.07645859 2.2974854 9.000916 1.2706778 -9.840914 3.6636086 9.191763 2.2943647 -0.88599217 -2.8998003 6.395647 3.7933536 -3.338977 0.079225644 1.7306981 6.0658417 12.057662 -8.224717 -3.6330192 4.885086 -6.05045 2.4425802 9.116557 -7.380101 -11.622624 1.6499254 -1.5258744 -0.87655413 6.398066 1.4878538 4.397195 -6.4977503 -6.4016995 -0.16204849 -8.495293 -5.233957 2.1255648 -6.585492 14.518959 4.670122 -3.9359956 -2.9427419 -1.7274113 -0.91135997 8.483778 0.7002864 2.3833935 -4.987818 7.780073 4.9063687 -10.287265 -2.492695 10.231714 -0.4225283 -7.7913694 -0.14815478 6.5461745 2.2717228 -6.079209 3.865033 -1.4664903 2.5816903 11.116723 0.64869726 1.8617094 -4.7021785 -6.1851993 0.18129139 4.4199724 2.3348312 0.76244915 -0.7397802 -1.2176344 -9.73864 1.6201258 4.5119214 1.062268 0.89814645 3.8322952 -2.723841 6.0153303 4.8518634 1.4047048 6.2554607 2.5544064 1.262597 6.7431135 0.6923484 -6.1337185 -1.0007502 -0.06400142 -3.3348935 3.5948155 -6.57975 -8.070733 -1.3237425 -10.923006 -0.3752033 3.9901447 -0.7013464 -3.3469863 -1.2453033 2.1504047 6.8347363 0.70787567 -1.6132998 -1.2638085 0.92208767 -0.27163634 1.4194653 -0.59585786 -1.2364681 -0.14814764 -7.3909564 -6.295701 0.7819645 -0.7708854 -5.0891976 3.9010534 0.1525147 -7.350366 1.8514932 7.194675 8.71121 2.9458709 0.13484962 -6.0406923 -0.115235366 7.609147 -5.204298 -0.20999148 -6.361804 -0.6219088 -4.7105246 -6.2411447 1.9973632 -7.553715 -1.9158659 -0.33431578 0.5685725 3.633093 3.1145477 0.023797493 -1.9551225 2.1666093 9.725585 12.078966 -4.108967 -0.008763404 2.52162 -4.4316 -3.5487766 -10.453702 -6.8136053 -3.7114794 5.368531 5.7226067 -3.9070258 3.4732518 -0.6562458 6.4763103 0.015098736 5.49032 -1.215153 9.653301 -4.132112 1.1779201 -7.7288027 1.7242559 -0.6547567 3.4267135 6.2399077	Benazeprilat is a benzazepine that is 1,3,4,5-tetrahydro-2H-1-benzazepin-2-one in which the hydrogen attached to the nitrogen is replaced by a carboxy methyl group and in which the 3-pro-S hydrogen is replaced by the amino group of (2S)-2-amino-4-phenylbutanoic acid. An angiotensin-converting enzyme inhibitor, it is used as its monoester prodrug benazepril in the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a benzazepine, a dicarboxylic acid and a lactam.
54585161	4.891219 18.458523 6.2451744 -4.608741 -7.6965694 -41.429054 -1.802518 -3.7736897 29.077572 17.259901 8.764356 -17.865086 -24.456161 31.409506 15.245439 -2.0645235 30.594954 -19.028574 -54.99244 27.84949 -14.663014 -44.01264 -30.248117 -6.3057704 -29.306139 8.924548 1.7771821 29.682714 3.7846482 -18.649874 8.214325 0.46104115 2.8409803 25.120691 48.17293 -2.725865 -11.044742 25.400404 -4.48727 -0.48290047 -32.164864 14.809231 17.301079 -2.8635528 -7.372204 -2.2342207 -1.0677732 11.167234 -6.221704 44.103527 21.338594 -16.308554 23.563845 1.1468959 30.750307 16.690853 -9.130205 30.327696 -9.444949 -3.1316915 18.598358 -24.163494 -5.349609 30.561264 -18.667906 -7.5647535 10.472194 13.54002 1.0454335 -20.90568 -8.663295 9.000791 -28.748518 6.3821898 8.591275 -18.843956 -32.399357 37.20623 4.019002 13.309434 -21.00849 -16.105036 -10.321123 17.091352 13.356131 -11.533542 17.91328 -3.372641 26.19518 -10.3735 4.323782 -4.647189 -8.286462 8.155842 -4.715319 -1.9790498 14.933696 11.0267725 -8.189853 -13.781055 19.104025 -18.084814 -31.355185 2.1744373 26.553953 18.085787 -11.22856 -13.358459 -3.000132 19.462027 -24.139797 20.27273 13.991882 -5.2220435 37.992012 -25.4855 -7.7654305 7.1915445 28.5826 25.130373 22.00946 12.111117 -25.134956 -10.966689 24.405418 -53.04538 40.71268 17.903286 -30.207657 23.814209 -1.272819 7.6606603 -34.773827 31.350811 52.928284 17.126143 14.730807 -3.6403248 39.267673 36.19068 -23.856947 0.37033838 9.193812 11.214477 42.012638 -22.07959 -25.48065 34.457916 -27.542042 3.822172 9.211608 4.933664 -23.712141 9.241528 7.6326513 11.134103 39.574055 23.833595 45.544888 -15.219896 -40.007267 5.284801 -20.165516 -3.4440784 -8.001845 -2.7658007 66.67672 17.702967 -29.604383 -7.812125 19.946474 30.151287 13.717031 -2.3840795 -9.5301075 -1.0765129 18.111982 29.90636 -8.522069 1.4232374 -27.500275 9.505266 -30.943502 -1.2551407 9.078221 -7.290318 -2.9425452 -13.428136 8.417162 -1.0783385 23.103395 16.09881 10.751263 4.1268187 9.264947 13.572017 14.209165 -0.4859508 6.2261972 8.035245 6.0953 3.9819174 17.309643 37.754276 15.04355 5.1633735 4.8137693 1.4706489 4.419643 24.140747 5.2588997 -6.7738733 -26.791359 -17.509466 -4.634753 17.48043 -1.5676148 -3.0286732 9.604057 -7.5526547 3.371487 -11.825711 -7.861189 15.925065 -5.855955 -32.167812 -21.876242 10.1339655 13.276016 16.832407 1.2089624 7.7282515 11.104277 -1.9074821 -2.2938187 7.153102 25.70809 -1.1780577 -29.780674 -26.190338 -14.66224 -2.7131474 -10.925209 2.0592923 6.9895496 0.9776818 1.553986 -3.4295766 -10.620469 -14.4905615 7.3661523 7.5768976 -18.058065 11.897866 14.559483 29.958023 6.280777 -33.6621 -7.051839 8.47703 -27.331778 -7.13661 -2.6793332 -1.4099706 -1.7585322 -15.369713 17.351723 7.768029 24.491432 -7.180478 3.7211947 -1.1962514 -3.1368713 17.000168 37.347153 24.409685 -6.2574515 -9.380539 7.7054873 3.630674 -12.760014 -11.696291 3.495132 1.6106532 15.0751505 -23.700777 -27.387226 -9.347415 34.448032 12.140205 15.41448 -14.537253 51.114635 3.4246743 -0.12518704 -43.971428 -2.1755793 -14.937366 18.225874 15.585322	Gordonoside P is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
86290024	0.62864256 2.2892532 0.33226132 -2.3223865 0.873837 -4.4963446 -2.2333033 1.9131523 -2.1334426 3.4898374 5.278874 -4.3399067 0.3646677 1.2596661 2.0809488 -3.3497741 0.44938043 2.0564303 -7.8637037 1.6666863 -3.4243498 -2.241697 0.11812906 -6.0418835 -1.9806087 1.4905107 -0.28799123 6.286799 -4.6646204 -2.636679 -0.5546729 -2.05248 -1.3933779 4.5054317 5.3412604 4.214545 -2.4907951 7.401387 -1.6610881 1.0481514 -0.20199262 -3.6848314 0.5129831 0.09383353 -5.3489943 0.8195789 1.1206741 0.1578452 -1.021599 5.090903 3.405947 2.7869534 5.1984 3.561085 0.60482043 -1.8484137 -2.217485 0.71337664 -0.13597278 -3.4530551 0.65351343 -4.82928 -0.32121155 5.8805375 0.44547606 0.9166768 0.69447076 -1.4839815 2.8379543 -1.8503911 1.9463717 -2.1116753 -1.8378046 1.6922393 -1.3873526 -0.23461828 -3.2557096 6.374276 3.0172644 2.4579582 -1.5615513 -0.8371105 0.27113026 4.7150664 0.20306043 -0.8383558 -1.2986375 1.3187658 7.37276 -3.4721997 1.1886045 2.0170527 1.9625665 -0.5245355 -0.20430723 -0.7157005 3.144235 -1.4395399 2.2963953 3.691615 0.19156145 2.3103518 -4.2199197 0.8157542 -3.270162 3.1568863 -0.41936433 -1.0485405 2.551153 4.2994776 -6.4382925 2.0310066 -3.7640383 -2.3928638 0.74936557 0.78199434 -1.5918794 3.7989411 2.160381 7.328368 7.6792626 1.4816985 -2.142284 -2.1892912 4.265572 -9.093055 6.241954 4.6178665 -1.6106998 5.1210566 5.8508263 -4.6358943 -2.2259188 3.7597735 3.8349745 -1.2343872 4.144521 -0.053816564 6.4834995 2.3143191 -4.4985385 0.77951705 0.04758246 1.0827621 7.3763657 -7.0116816 -3.8006458 6.354836 -4.396729 -0.21649766 1.6727055 -1.9421858 -1.8324114 0.1820537 -1.6368699 2.3416686 2.5067694 3.9351337 8.161706 -0.6325006 -5.688277 1.7184575 -4.0071006 -1.3960154 4.4657454 -0.010424094 3.4956067 4.5852184 -3.9823475 2.6512485 4.5457067 5.7691936 0.8625587 0.64174044 -1.5780493 1.0290446 8.377199 4.1656384 -4.556472 -5.082445 -0.91102934 4.107924 -2.9227834 0.42733264 4.158691 3.4729717 -0.7221759 -0.22482143 2.8561387 3.5991178 1.7010068 7.645611 0.8843622 1.175996 0.71630305 0.07665782 3.4502854 2.9583504 2.0448375 0.9660027 -3.2638645 -2.17217 3.7473903 2.8501494 1.990876 -1.4190748 -0.6580436 -0.65802926 0.61372876 1.8262147 -4.1557846 -0.28592542 1.4346405 -4.9081616 1.552899 -0.5395266 -0.88934493 -2.8103168 2.3382857 -2.404292 -3.4605103 3.7382743 -4.435983 3.0838652 -7.844717 -0.38908458 -3.479317 1.230925 -0.93877137 3.4509537 1.1439912 3.1782105 -0.65707004 -1.3849955 0.33544788 0.010425154 6.6660976 -0.59001803 -5.7581816 -2.1932771 -0.84809864 -1.3290998 1.6789439 -0.84587324 0.21143824 2.6666703 2.6295147 -2.3654132 -2.949524 4.0424776 2.6446176 0.841776 0.62364864 1.4156377 0.21985419 -2.0753639 3.7492974 -4.035419 -3.4960954 -2.547832 1.8338842 -2.9751766 -0.53484064 -1.9093393 2.6748114 -1.440367 1.6727657 -1.2518382 3.1272905 0.058382034 -2.051162 -3.2070494 0.03892842 2.9459631 2.4903395 5.8911667 -1.0977507 -1.9889725 5.5644016 -2.9224524 -4.2529945 0.3316118 -2.2876909 1.5061321 6.920484 0.46220478 2.314258 -2.1783237 5.8849034 4.5325866 5.108724 -0.73579955 4.803962 -1.5448709 2.1510136 -2.7847283 0.99093235 0.3848806 2.9373398 2.4137144	(3Z)-dec-3-en-1-yl hydrogen sulfate is a sulfuric ester of (3Z)-dec-3-en-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-dec-3-en-1-yl sulfate.
71296166	-7.356169 16.406935 8.310123 -4.4217377 -3.2191193 -43.079437 4.3552604 -1.2396038 22.803328 10.5824 2.7181761 -10.842991 -18.774618 9.340109 9.090736 -3.9855573 12.320989 -18.6964 -49.372936 25.432274 -13.44064 -36.35311 -25.641054 -12.566114 -16.20005 5.3148494 9.505208 15.388474 2.4231658 -15.710904 6.9165387 -8.934269 4.491553 20.816557 33.96843 3.6758258 -12.151351 23.173065 3.5702412 1.6640264 -22.987082 11.442278 -0.35363266 0.8115338 -8.539691 -0.23123091 -2.3416922 17.352093 -6.6707253 43.963375 18.49462 -6.415776 21.949015 7.2013826 30.704775 1.7038789 -5.7227654 25.50656 -7.660453 -6.8531337 13.05778 -17.120419 5.4780927 16.581053 -15.797537 -0.2769574 14.360655 7.5696235 -0.6320729 -14.183721 1.9449714 10.657282 -26.252506 6.736406 -1.3397143 -12.964323 -35.794743 22.707733 1.303406 7.058745 -23.29055 -17.341763 -11.918071 8.138275 14.650129 -9.049788 18.656654 7.277558 20.788813 -4.556882 -2.0826333 -0.65596116 -1.0879056 11.456267 -4.847466 -3.9871104 18.884123 4.616922 -3.9684918 -8.761993 22.762987 -2.8590744 -30.910557 -4.8107033 18.082958 5.929441 -7.9169145 4.3674855 2.6385956 14.674697 -16.689693 10.1403675 4.54066 -3.6589215 32.296364 -20.896553 -10.000956 14.165977 22.170822 18.436144 16.825924 8.530984 -24.682785 -8.064635 17.837803 -38.910667 34.70199 21.915688 -25.491682 18.493269 0.89749736 13.749515 -33.17029 37.265427 46.228027 6.00272 7.7669096 -6.833629 41.588337 28.910124 -16.942638 -2.1083577 6.8065796 12.91075 47.044323 -23.440512 -16.33359 36.038555 -25.313263 3.5102842 13.576635 11.033188 -24.357544 10.033423 4.725343 10.522223 41.10974 23.831293 43.498356 -10.311738 -40.712383 -0.9618806 -21.21197 -2.344118 10.776223 -7.069429 59.170353 16.162655 -27.039312 1.513478 16.213713 24.100914 20.220444 -5.4239793 -8.793629 0.8056569 36.063366 33.599472 -9.516851 -7.0600753 -21.25068 2.2750473 -23.199286 5.047006 3.8787827 -4.6304493 3.6916928 -13.956604 10.814871 0.03319013 17.434317 12.871964 7.6124735 11.119478 3.086213 16.273378 9.097129 3.7264826 6.5007277 4.3288364 0.23280713 -1.4297295 12.4726305 28.943657 11.795407 -2.8419964 -0.24076915 -0.43301368 0.6786741 16.475582 7.41997 -5.37768 -14.724195 -6.6650953 -7.570714 18.325914 -7.7542605 -1.801479 13.27136 -10.188395 -2.828457 2.2623668 -4.944702 23.433735 -14.436745 -18.335207 -20.044296 12.21231 4.8544235 14.944567 0.559057 6.579465 2.7178345 1.239774 -1.3868195 1.6393517 20.202026 -0.71133965 -32.42704 -16.797966 -3.5652213 -0.22273323 -1.1434455 -6.8383217 18.498774 2.4802225 1.7155961 -13.473416 -8.483294 -2.9038455 11.371497 7.872859 -12.83286 13.274046 11.398482 14.916181 2.7145023 -29.323605 -11.901233 7.7456565 -13.531684 -16.208725 5.169178 -2.8477268 4.2866387 -8.102769 15.508143 13.057264 24.703922 -8.840246 3.7114854 2.2802773 0.5779606 4.0908165 33.368877 30.013184 -5.9506025 -14.420559 14.134829 14.161895 -2.161587 -1.8584714 6.844477 2.0587635 22.330936 -19.350655 -13.013051 -5.015108 26.385008 5.8934016 16.60083 -17.72763 40.493168 -6.780121 6.6563187 -37.986137 -7.1440964 -8.382303 20.38587 11.099467	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-DD-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-DD-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->4). It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
53355897	-2.446297 7.5722675 -4.5796957 -5.0131917 -7.6980853 -10.388717 -8.777253 -1.6446611 -1.3863705 1.7802427 7.4355803 -10.225572 1.253 9.176009 1.4635907 -3.156929 2.6365962 -1.378187 -17.88849 4.849705 -6.817022 -12.904831 -5.2910166 -4.6239715 -8.247462 -0.49684218 1.4870684 13.211381 -1.0953349 -7.219827 1.7977439 -7.1234126 -0.23241782 8.613182 10.463626 8.47587 -0.14126344 1.7359989 -1.9007021 3.946331 -1.1816492 -0.25955373 1.9080683 -6.857592 -3.5198627 -5.6846557 2.524128 -2.3844461 -1.1199698 5.583468 11.53085 0.043393224 4.4828258 4.841856 1.0971992 3.685287 -0.743223 0.7651017 -1.1685121 -4.2662883 -0.5208867 -7.3777566 -1.3440173 9.541959 -2.9159217 2.1244478 10.155605 9.572599 -0.9199667 -0.295733 0.01439552 6.698469 -7.8468575 -3.7274814 -1.2860872 -2.9881883 -8.256382 11.869097 6.253162 12.612567 -2.7257738 -0.64505434 2.3554027 8.832708 2.0713406 -7.2502055 0.7001907 -3.2006102 15.42927 -5.164444 -2.5161567 -5.164272 0.5691414 -0.042591106 -4.9329357 7.6518393 0.4386077 5.7275105 -7.138704 -0.81003094 3.346293 -8.458025 -8.808322 -3.2154188 6.5450535 0.65309703 -3.9143524 -1.4974084 -2.862393 2.7948728 -4.7986703 -7.2672744 -7.566841 -4.733727 5.8665133 -0.93765163 -2.2717395 4.109999 4.668435 8.47347 3.1623616 -1.7008897 -4.9660864 0.21200046 6.3901043 -11.868814 13.657596 7.2911186 -4.5159645 1.4265661 8.943131 0.14527634 -9.121607 2.5048563 12.192409 1.5532019 0.20410906 0.79796404 9.006374 6.3916497 -0.09375228 -1.0744207 -4.4252157 5.114467 6.3955965 -11.343889 -4.458436 2.3525927 -4.627484 -7.2951946 -0.36854723 -4.1583514 -15.513959 6.83488 3.569545 -5.6286287 4.806286 3.2848346 1.5104166 -7.2010922 -2.5945203 5.7115393 0.6599091 -6.6875715 2.108995 -1.6950722 12.602664 6.1322284 -7.081633 -4.788108 -4.6537547 9.92967 3.7028146 -0.23953104 -4.778102 -5.4256425 5.695285 4.8528266 -4.551607 -3.4307299 0.55757046 0.96282476 -11.911235 -3.2325387 3.4886947 0.053141598 -11.143401 6.256469 3.3277178 3.7674594 6.325395 5.216686 1.7261673 -4.821433 3.5147383 -3.1652017 11.038985 -0.8486556 1.6019703 0.81552565 1.543614 -2.8646228 0.16877282 7.3689475 0.7231046 1.8720222 5.4470744 -5.8537946 7.816385 -0.24175823 3.4161322 2.7778676 2.724465 -2.6182332 2.9970834 3.4942153 -1.7655956 0.4068359 -1.2544647 0.45465642 1.3461815 -7.2003098 -3.4609487 1.2355824 -7.0605955 -1.408892 1.421896 -0.8262125 -0.8246814 2.4158099 4.338697 8.026864 4.019331 -4.5976205 6.2187085 -2.6558099 -0.09815471 -2.0856614 -4.194413 -6.38968 -7.1018295 -0.8503287 -3.0694535 1.3122734 1.8530986 -3.2178147 -1.0418919 -0.9409696 -8.151715 -4.965056 6.9142666 2.3363166 -1.6242809 2.884575 -1.6209022 -1.3558669 5.6396694 1.9914415 1.3031722 -0.56238717 -0.50484234 -5.0798473 -5.57537 3.2998216 -3.5774264 1.9598798 4.980914 2.5174525 3.5609581 -1.1192743 4.10563 -6.921654 -3.3977163 7.023382 8.276716 -0.22949898 4.385771 9.500657 -0.05588979 -4.0180154 -13.07855 0.8096639 0.033255115 12.009772 6.0748997 -0.30885625 -7.4994 3.34267 6.815645 2.1934576 4.6292644 3.9021819 8.799249 -5.5454016 -2.829052 -10.101054 2.3055165 0.012003407 -0.8595542 5.297876	12beta-hydroxychaetoviridin C is an azaphilone that is the 12beta-hydroxy derivative of chaetoviridin C. It has been isolated from Chaetomium globosum. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol. It derives from a chaetoviridin C.
9810316	1.568506 10.515931 -8.012009 -2.6892953 -7.5292497 -11.532852 -11.044793 3.5247507 3.5716584 0.5905909 14.232071 -16.230204 0.67246485 28.277847 7.3439493 0.46047363 18.427588 3.2330866 -20.803871 14.406609 -7.742723 -7.114555 -5.54366 -10.647915 -3.3914676 -4.482361 0.92199445 21.961342 -6.9589763 -5.4125166 0.0005142987 -5.3038406 9.640456 14.769782 6.7728314 9.4963875 3.1710963 5.7475567 1.6285946 -1.0792745 1.266383 5.938539 1.9794374 -12.956643 3.1931236 -3.7286267 12.384538 -9.64926 4.552793 6.2794933 10.15094 -7.206232 4.724726 10.166747 -3.9472868 2.1294248 -8.921297 -7.900804 -11.153195 -4.3812685 -2.4938293 -1.1976463 -5.829444 10.267716 -6.624798 -2.3371491 -0.51139313 10.165953 -0.512355 5.8218656 4.213081 1.7760286 -5.5877 -4.849699 -1.2229317 -6.3762107 -11.515622 19.54799 20.753172 20.288582 -3.3043745 -12.318469 -1.1164191 11.803133 2.0691526 -7.351952 -0.7683276 -5.525343 21.121984 -10.802859 -5.237976 -4.1464214 -1.861918 2.4611552 -2.9947639 13.215343 -0.80747503 -1.5673422 -9.501358 -0.34623736 -0.5768738 -18.778494 -18.747795 -5.159394 9.426525 1.507136 2.0385144 -12.547501 -4.1277905 7.246194 -4.6952043 -4.235359 -5.892459 -3.1642067 18.705324 -10.963299 3.46857 -0.24392837 8.2881 15.158953 4.928342 -0.5628234 -12.3353 -3.1006694 16.197645 -14.3763485 20.417257 9.568295 -4.616654 12.464879 11.252777 1.0494708 -26.691986 8.850235 25.636854 5.5794315 2.7540898 -1.5245483 12.637186 22.811249 -7.767395 -7.288868 -2.8464987 13.009097 13.735664 -8.345026 -9.903785 8.978036 -9.024913 3.1326385 7.643551 1.115884 -29.07824 1.118524 -3.5517817 -0.92571557 15.029666 2.9342022 3.2172832 -14.768557 -11.660329 2.196455 -14.220074 -8.028044 6.16624 -17.984737 20.51915 12.361499 -10.916643 -7.9734507 -5.986371 -0.16772103 13.5244875 -5.785156 4.484986 -2.4465036 2.7803538 10.5324745 -3.715147 6.019229 11.760897 -2.9010148 -10.605227 -3.1534076 10.458413 -11.486068 -13.52411 10.394779 -1.5853627 4.509968 16.45853 0.8584339 5.040614 -4.835757 -10.751513 2.0245192 7.7825456 -9.937921 -2.078513 -2.9778342 8.558025 -11.613994 6.468119 4.8865757 0.3566216 8.4890175 5.3738613 -4.8171515 10.093631 9.573624 -1.3228263 11.851059 2.1380556 1.816225 16.006495 0.9778689 0.35818142 1.9273089 -7.0897956 1.4319272 9.486065 -15.652682 -9.871913 -5.79491 -15.424759 -5.4474144 11.781942 -10.11631 2.4494832 -7.9796395 4.15902 11.128254 1.9084082 -4.9316945 -0.8776221 3.6931155 -1.6150517 1.4608809 2.3651717 -4.189376 3.2058835 -15.765662 -12.821366 -0.77375925 -4.022483 -6.259638 10.007535 7.2165427 -5.978903 3.165508 9.221268 9.179338 10.29696 -0.33424556 -10.730564 -0.7582172 6.808055 -12.57053 7.2372785 -11.054627 -4.3813925 -9.106889 -13.8955 8.574932 -19.761017 0.5579529 -2.0696216 1.4085933 5.013757 6.2945604 7.7026834 -3.969528 0.37521255 22.96236 16.944431 -10.352977 7.087866 7.644583 -4.4402637 -8.844237 -22.880007 -10.136625 -15.265392 9.669716 8.217254 -12.738779 1.2568505 3.3604782 10.696272 -2.9390235 5.3797193 -1.1771606 20.060215 -8.362518 0.5868655 -10.284239 2.8187752 -3.189841 2.970972 8.444359	Gilvusmycin is an antibiotic isolated from the culture broth of Streptomyces sp. QM16 with potent cytotoxic activity against the human tumor cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a cyclic ketone, a member of phenols, an aromatic ether, a bridged compound and an organonitrogen heterocyclic compound.
70698382	-6.933699 21.141626 12.3428 -0.8897599 2.8347752 -57.43959 6.3660336 -1.2638323 35.20792 11.827753 -1.9773464 -14.6735735 -27.10672 18.967829 14.738834 -8.07611 14.846658 -24.380072 -68.704 32.42361 -16.053616 -42.860016 -31.897684 -14.7951355 -26.915562 7.1084332 7.2963924 17.018816 4.705212 -17.379488 6.163148 -4.6366005 9.410063 25.231913 48.82121 0.21266413 -14.025576 29.250557 7.2607913 0.21012872 -32.358765 11.452328 -5.467096 3.8354163 -8.921643 0.6280707 -2.414156 19.598732 -3.1178875 60.003662 20.56552 -8.66258 28.326403 3.7965765 44.147808 0.7445094 -10.986777 27.189583 -10.449525 -6.0307302 12.495002 -21.300766 2.3811152 15.842978 -17.281889 -0.61432207 12.112997 11.476571 -2.6262038 -22.49848 2.614038 13.544323 -27.900684 13.401539 1.0943183 -18.01206 -47.969063 32.827087 -3.922914 6.700192 -25.941523 -21.241426 -14.935348 7.842625 15.27167 -5.8952513 26.578701 8.129601 22.389225 -10.60846 -3.3990555 -1.4242901 -0.6274822 9.542684 -4.5758877 -14.542391 25.514534 8.507883 0.14405394 -10.435134 27.05133 -1.6709647 -39.412643 -1.5403979 26.084208 12.202096 -2.1093853 4.273666 5.629064 13.78334 -20.480877 17.794464 11.784409 -6.340957 41.94034 -27.016539 -12.948878 14.329455 30.07751 22.567673 27.483355 9.168043 -33.83766 -10.7520685 18.004524 -56.556572 45.59187 22.93386 -35.428066 23.567747 -0.32207972 12.010256 -34.116917 45.936203 61.48271 13.383583 15.795611 -9.365307 43.41293 38.89154 -23.319815 0.25855607 11.017791 12.097422 63.85984 -21.5368 -22.592285 46.28057 -36.0251 6.781083 26.686226 11.718998 -27.3786 11.009025 -0.65218306 18.160257 52.009483 28.847637 56.23563 -12.515398 -52.37786 3.0199513 -24.702532 -2.006099 17.38642 -7.618705 80.632866 21.674923 -29.96405 0.04927825 23.067154 31.502666 23.927933 -7.8344975 -8.707081 2.6595185 37.50597 35.310585 -8.726068 -4.6274056 -30.712908 6.813996 -28.597418 0.44753268 4.109216 -10.450501 9.624753 -24.243097 8.976212 -3.701019 19.43628 15.241743 6.920692 19.105362 2.5891273 21.919947 4.518146 3.172732 5.992614 6.4589233 1.909941 -4.642608 15.648581 37.933567 15.448031 -3.4940574 -7.5034223 1.316343 -1.8909743 23.3257 6.4108477 -7.587959 -22.520924 -11.578726 -15.274096 24.41446 -6.901245 0.73013216 14.748561 -18.36465 -6.656736 -3.171547 -1.8264022 27.119583 -11.392178 -27.83249 -28.319515 8.177336 13.726375 13.204977 0.74122894 6.9722934 8.303552 4.594378 -7.0842953 4.0425525 32.52341 -1.9966376 -39.46354 -17.819777 -9.7689495 -5.2415543 -1.9048951 -6.535349 24.785551 7.051393 4.1539164 -21.213345 -7.0873246 -5.6168528 9.349491 9.829569 -18.067453 16.152441 19.358551 25.3515 -0.25786412 -42.71778 -19.617722 10.404394 -20.760544 -18.1866 7.786201 -3.1649525 6.169178 -12.616234 20.918446 15.124718 27.457846 -5.6747074 2.5032527 2.9141984 3.6266801 2.2215357 43.888527 41.618263 -4.0248938 -19.87713 21.422668 18.670366 2.6693416 -9.311853 5.7302704 0.06969032 28.325525 -25.621845 -16.686497 -12.301075 34.479477 9.957058 13.584279 -16.89366 50.300293 -3.8213925 13.724672 -41.65422 -7.2199283 -10.973495 23.738382 11.597994	Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino heptasaccharide consisting of alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues and to the beta-D-mannose residue of which is (1->3)-linked also an alpha-D-mannose residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
46216142	0.72102344 6.575907 -5.633743 -3.5582457 0.0934633 -7.0667887 -9.978721 4.947218 0.6004207 2.5527499 6.6471267 -8.307989 -3.283105 11.651201 -0.08879413 -1.6550486 8.500655 0.7287315 -13.634594 7.496743 -8.593348 -6.5716705 -5.1387897 -7.8015857 -2.7596884 -2.1649513 1.6315253 8.519098 -0.62257546 -4.9109178 1.7118146 -0.8253705 4.593085 6.980316 3.8748312 3.8496702 5.8637595 4.420075 -4.1048446 -1.2474751 -4.326246 1.594845 3.7569902 -4.5009127 -3.355964 -2.2220578 6.585061 -5.000148 0.055897623 2.2976055 8.609982 0.24652138 4.7330017 4.9030676 -2.9235542 -0.18486306 -1.8515669 -5.99649 -5.5155983 -2.1445322 2.6128356 -0.9889535 -0.6641405 2.39746 -2.1310232 1.2044818 3.1190302 3.9139476 -0.14612412 3.3500342 -0.73832035 0.7652502 -3.229274 -0.40782797 -3.106317 -4.3757606 -3.464352 9.198148 13.439566 7.329559 -1.6321967 -8.073792 0.41706806 3.9559152 1.2100129 -6.1135054 1.9769195 0.52885354 14.054483 -7.088838 -5.0766597 -5.6908927 -0.28196216 -0.4177094 -4.4544945 4.061711 1.8002336 -3.1442084 -5.802977 1.9435 0.9067788 -7.309754 -9.185106 -3.23638 7.285309 2.4224236 0.8310116 -2.4356246 -2.0483146 6.521353 -4.87202 -0.94559085 -0.7981211 -1.9408932 9.298543 -7.914931 0.8199202 2.3981187 4.2606373 7.984494 5.8419113 -4.470916 -7.8143706 -1.776151 7.099968 -8.191845 12.222774 7.0878572 -1.7669537 5.1354485 8.21338 0.0911514 -14.447426 7.588907 15.016656 4.3753386 3.696479 -4.0118513 5.145154 9.961496 0.010040753 -1.3229983 -0.3473643 6.5720034 10.257538 -7.6410074 -6.0798073 9.387011 -7.094834 -0.1832569 7.66309 -3.5642972 -11.16246 2.440958 -3.7267864 -2.5566711 10.65477 2.878515 2.2959478 -7.4826093 -6.481592 -3.4551358 -9.197435 -2.5967374 3.8317058 -9.426086 16.034462 4.3260174 -6.5871964 -4.1623077 -1.1217002 -1.9454066 12.393517 -3.4158146 4.3373733 -4.502817 4.8952956 3.3493216 -3.610694 3.501702 7.4172516 -0.43368635 -5.7438817 -2.4604473 5.7111316 -2.0908937 -5.473428 3.5021167 1.4073474 1.5361435 9.633802 -0.73119354 0.1882751 -1.6139532 -5.5227036 -1.0306432 2.3224528 -2.5338311 -1.2933309 2.8092713 2.1484227 -7.3085394 0.42600498 5.149384 -0.26565108 3.737134 1.9873991 -4.343407 6.3697534 4.014665 -0.40702003 6.208369 2.8585591 3.73729 7.2994013 2.3176312 -1.6430836 1.0387675 -7.042351 -3.1763642 4.691211 -9.248195 -9.2335005 -2.3291852 -8.147125 -2.01407 5.181611 -4.6551933 1.8972099 -4.7691803 1.2903873 8.306067 2.2702172 -0.8819096 -2.7065592 1.7952452 -1.8900373 3.6849213 2.209786 -0.9691242 2.1001058 -9.885142 -9.817174 3.9265428 1.5943947 -3.2172372 7.524684 4.146981 -7.7009025 0.00062283874 7.390674 7.4684525 7.537651 0.4801931 -9.052522 0.20328137 6.4426117 -9.659418 2.938015 -7.5854073 -2.7516704 -4.5163484 -5.335266 4.3943663 -9.844175 -3.0720007 -1.0803795 1.5916156 2.0747716 4.0925 6.1367674 -1.4585233 3.2540255 9.416627 14.675068 -4.6159444 3.0971618 0.6078839 -4.212672 -1.8088902 -10.68184 -5.3451595 -6.5366287 7.543761 4.538641 -6.1075015 -1.3740551 -2.5307155 4.7285805 1.0473197 3.548673 -2.054024 13.322866 -4.8204584 2.8038645 -12.085625 3.0482798 2.7086468 1.7227653 6.5097437	Dolutegravir sodium is an organic sodium salt that is the monosodium salt of dolutegravir. Used for treatment of HIV-1. It has a role as a HIV-1 integrase inhibitor. It contains a dolutegravir(1-).
46861533	-0.35624042 8.45208 -4.0334363 -7.841021 1.7476399 -7.8489304 -8.701506 4.8163958 -9.834321 5.4980865 7.2662845 -8.715604 3.3739862 6.9982696 3.9948997 -4.7392364 1.9066306 1.7320726 -9.365921 6.567532 -8.559994 -1.3303616 -1.7279539 -10.329663 -1.7889643 0.24060468 0.04283961 8.500216 -3.6000173 -9.40506 -0.79328704 0.47928277 0.48717725 6.692756 0.8150237 6.35163 2.8523965 4.8628597 -0.9730711 2.811677 -3.760803 2.8954883 3.832308 -1.9478564 -5.976306 -2.0904949 11.676826 -6.882623 -2.4170501 1.6736985 9.850751 1.4410216 5.453306 3.9948738 -0.981508 -1.554018 0.82889485 -5.4948444 -6.737401 -1.3115093 -1.132321 -3.414804 1.9833771 6.610713 -5.342554 3.7014463 -0.7763642 -0.93509495 -2.2861247 3.1342216 -0.4467442 4.93587 -7.1728106 0.5926889 -5.7339234 -0.28937507 -6.0761247 4.5606694 9.045116 9.613081 0.9544291 -3.884652 1.815509 3.2698777 -1.1142182 -1.2601733 3.3669055 2.0812383 11.361139 -3.6686606 -5.4203115 -7.3549523 -1.9731491 3.2089803 -0.2743982 3.8029685 0.008977257 -2.062794 -6.994921 1.9912103 -2.9675422 -6.3949676 -6.3070726 -3.7112408 2.5000157 -0.34797445 -0.8830259 -5.710678 -1.2144283 7.459904 -5.8426156 -6.495533 -10.688193 -4.628512 5.1266603 -4.72877 5.97743 6.5706773 -1.0276647 9.021204 3.694669 -4.4892807 -6.4078226 -0.14366296 11.549204 -10.29945 12.029224 9.927712 1.9595635 3.649821 11.739739 -0.60782546 -13.283296 6.324018 8.975327 1.4968528 -3.7811992 -6.745749 4.08395 4.202906 -4.3517346 0.19806105 0.46025363 3.803463 12.437266 -10.373787 -2.5352504 4.8973627 -10.044123 2.2574446 11.460698 -8.115641 -11.7337675 3.1368115 -2.8679197 -5.3922734 2.7104108 1.5249499 4.1081176 -11.515626 -3.076287 -2.406367 -10.561797 -4.337713 4.1400332 -6.824092 15.661641 6.9389467 -2.664434 -2.1000998 -1.2092378 -3.46304 10.341481 2.5190847 5.939746 -6.7972007 7.646039 2.3907244 -11.173832 -1.5134386 12.590589 -0.11656794 -4.6281676 -0.18724957 7.0227356 2.0678568 -8.895593 7.407822 -3.7981346 0.77314717 14.953758 -2.366594 -0.025952168 -6.0056496 -4.1345415 -4.919797 2.6650171 1.7152259 -0.14869535 -0.84452516 2.1512322 -13.09754 1.1951789 3.2035713 0.3421643 2.416955 3.5102074 -1.5640655 9.178401 5.0180254 -0.2082139 10.005401 6.3589573 6.3442173 7.5740576 5.751678 -4.775814 5.2881074 -2.0846467 -3.4160795 3.6339352 -11.86103 -10.626973 -4.351487 -12.163956 2.3705962 9.655127 -4.290202 -0.41943377 -2.6473424 3.1305654 11.528524 -0.7490192 -6.1401534 -0.411143 4.248911 -2.5742662 0.92635125 2.7763534 -0.094483726 2.4865549 -5.890596 -4.641838 -0.7694757 -2.236702 -3.1225078 5.63197 1.0349762 -7.6831193 3.7488902 5.3916693 7.7626505 6.989362 -1.393783 -8.109667 0.08545615 7.2542586 -3.4581082 0.9956057 -9.38425 0.47975892 -3.897084 -7.56257 6.365803 -5.9916635 0.5905579 -2.155716 2.7927501 2.6387908 6.089939 0.35296088 -0.84252286 4.1687665 9.3392105 15.839994 -8.783855 2.9394045 5.1438518 -1.0523869 -1.6346396 -9.549992 -7.6682673 -4.5770683 9.498615 4.3620872 -0.5031837 8.102303 -2.5427325 3.5530958 -3.2491395 6.189806 1.0303105 8.657741 -5.1989 2.074302 -7.8234086 1.70486 5.7109566 2.3218532 3.2886438	N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}-2-methylpropanamide is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-{[4-(2-methylpropanamido)phenyl][(thiophen-3-yl)methyl]amino}-2-oxoethyl group at position 1. It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a member of benzotriazoles, a member of thiophenes, a secondary carboxamide, a tertiary carboxamide and a dicarboxylic acid diamide.
46224593	-3.6929853 8.051792 3.8416045 -3.4393148 -1.315147 -20.976284 4.2577343 -0.6077728 8.572656 5.4278045 2.7881393 -7.0116816 -7.568427 3.8148756 5.2463303 -3.8788717 4.2368765 -9.902277 -23.744728 12.05355 -8.520632 -16.605873 -11.461949 -5.6982403 -9.951169 4.2643337 4.7321725 5.125431 0.7836363 -9.064874 -0.08002458 -2.9962335 3.9259715 11.90777 16.485086 2.438565 -5.2613897 8.872839 5.261129 5.1527824 -10.979923 1.5445199 -2.0623426 2.2472475 -6.472216 1.9430056 1.7085139 6.0133343 -5.9050894 19.98995 11.084719 -1.305706 9.781346 3.8364391 17.770552 1.6041818 -2.1645947 10.6621685 -3.3329933 -2.5943837 6.122477 -8.746039 4.1176767 5.010315 -9.882533 3.4720685 5.82318 5.363503 -3.849651 -6.5841603 1.867647 6.1286297 -12.884248 2.5937808 -2.3123457 -6.3132606 -16.585398 7.1637006 0.2016869 3.494045 -11.747694 -9.740523 -7.378622 5.6878314 6.280153 -4.003815 7.918421 3.6453872 8.001464 -0.675372 -1.0076476 -1.4143312 -1.554635 6.188149 -1.921805 -2.5678365 11.132239 1.6770045 -2.4271092 -2.3275158 10.421807 0.84009016 -14.321216 -1.7433136 9.371755 0.31533372 -2.534774 3.6716993 1.8021963 6.625287 -11.093917 4.2538075 2.6163533 -0.5075674 11.733045 -8.690656 -3.161199 5.5522156 10.05187 9.172169 8.797057 0.8210285 -11.868511 -4.818017 6.7705026 -17.558052 17.476463 10.889068 -12.293549 9.298468 2.6858292 5.5748425 -13.131586 15.901597 20.616007 1.7384847 4.4943776 -6.571322 19.008896 11.797237 -6.4730773 0.20820111 5.6498404 6.2424483 23.908945 -9.093567 -8.678447 16.489075 -12.290352 1.0920576 8.962513 2.9658067 -10.280365 4.9164443 0.6781726 4.141632 18.71563 8.658671 17.914595 -5.87834 -18.873724 2.164368 -9.13729 -0.6503798 6.075051 -6.4715133 29.197937 8.386065 -12.371216 -0.9458229 6.1322966 11.412648 8.198083 -1.0660152 -1.18653 -0.05521986 16.525465 14.852303 -5.8613563 -4.907189 -8.145933 0.7529387 -10.543948 1.5783473 0.87830156 -1.8616494 0.9147322 -6.5953617 4.6421633 0.4692938 9.892373 8.493144 4.395901 3.0390406 -1.2534547 7.6785192 4.417069 1.9539267 3.1517336 -0.108671434 -0.8691312 -4.341083 7.22822 14.193365 2.8786006 -1.6559265 0.43024322 2.2562141 3.490235 9.111479 1.9202784 0.9000419 -5.3070226 -1.721803 -1.3090755 8.402507 -6.8938193 2.330929 6.4955482 -3.596066 0.13125724 -0.860698 -1.6302199 9.824745 -6.1027403 -9.11992 -7.2331085 2.5566795 2.0596728 5.4013057 1.1717494 3.9560823 -0.9454021 2.1037116 -1.1710483 1.8431201 8.517301 -0.54605776 -10.405265 -4.85415 -0.7092238 -2.3682847 -2.2366333 -2.5573804 7.5341673 0.54343307 2.2044327 -6.7511296 -5.423393 -0.7402567 5.3491354 4.497799 -4.129821 9.158868 4.889914 8.1817665 2.9966607 -13.83752 -3.5384853 3.3362906 -4.9897666 -6.7751074 0.35732722 -0.3896481 2.4056342 -3.2018483 9.592446 7.5563874 13.805422 -2.8396187 0.41633457 1.6152188 2.727977 5.55544 16.27412 11.13308 -0.5449992 -4.0912356 6.5534506 4.5543294 -0.45540324 -3.1727746 0.40102208 1.5898991 13.645341 -7.8946037 -5.4780498 -1.8966777 11.076823 4.383741 10.6437435 -6.8425164 17.114119 -3.4658525 3.3744934 -15.117018 -1.5893259 -2.5175276 12.340598 2.032137	Arseno-mycothiol(1-) is the anion resulting from the removal of a proton from the arsenate group of arseno-mycothiol. It is a conjugate base of an arseno-mycothiol. It is a conjugate acid of an arseno-mycothiol(2-).
46226665	-8.6938715 10.707851 -18.945173 1.2904272 -9.219578 -9.683429 -1.0281252 2.107873 -3.181121 3.9130328 -6.222318 -30.043917 -3.2297595 7.7262516 -11.455706 -4.173137 -1.0677581 2.1893425 -24.17092 1.636933 -17.616444 -13.026301 -9.733768 -17.929325 -13.068539 10.873588 3.0274608 22.867828 -12.192148 -14.488152 1.1894538 -12.819005 -0.5280926 18.93561 20.206654 9.24164 -14.933704 2.0474803 -14.901566 8.586318 5.6747246 -3.2664368 -8.88371 -7.552132 -24.726765 -13.286293 2.0824416 13.613727 9.605516 16.241545 8.016437 -0.15093923 8.728128 14.899526 1.3433946 -4.3598666 6.7889175 -3.6579068 -2.0006335 -8.518354 -5.0902243 -10.463713 7.3372297 23.36474 -7.743491 -2.8052826 22.28989 21.451403 3.0299215 -7.207178 -1.450691 14.74936 -20.659998 -11.127409 5.3047934 -13.378189 -17.42157 23.163551 15.131128 20.021772 -1.4551635 -7.9755373 1.4041984 25.095894 5.480778 -4.9238877 7.7661743 0.34785473 29.818495 -19.605421 -3.9795496 -1.1895382 3.8587039 1.6265509 -11.140528 18.493746 -0.42175382 5.836077 -4.2486734 3.2827759 -2.641536 -7.697961 -20.845581 -0.7747704 15.19328 2.6361773 -2.3349707 -3.2064176 -3.6583774 26.78018 -12.329007 -13.376024 -24.391397 -4.930436 10.888192 -3.1487129 9.045426 5.766051 10.699123 23.799368 10.519596 4.092091 -21.450268 -3.491841 13.342471 -28.943722 34.677296 16.991129 0.5699189 19.845621 31.833452 -20.760906 -18.674799 13.216047 25.66272 -1.0729907 11.042678 10.250717 28.148506 15.862085 -11.050576 -10.334525 -7.258156 20.715395 23.620394 -18.75411 -10.4431505 17.051422 -16.149366 -5.732462 -0.57769513 -4.536696 -41.600986 8.544311 1.3497131 -11.161156 23.910688 12.290497 18.914297 -17.197842 -16.462023 9.499162 -26.350613 -15.596579 6.0909405 -8.11995 24.20911 20.38073 -13.332674 -11.416903 -8.521426 23.356337 9.511076 -3.5475006 -8.603426 -16.144228 12.978058 29.887447 -18.41348 -11.584061 1.402064 -0.19146147 -11.126189 -6.823486 18.71793 -5.535316 -2.385995 16.557524 18.661146 11.858919 14.404172 24.321678 5.046337 -8.137147 -4.4788136 5.7079983 8.115212 12.689615 6.233086 2.5487058 -6.354573 -12.018623 11.025303 24.91494 -0.5985675 0.39097816 7.092778 -11.968562 1.9844322 0.70368946 11.506015 -2.1098502 5.890522 -10.799026 10.700597 5.906494 -1.3422399 -3.0098543 -2.1028981 -2.8553832 5.157999 -18.757868 -13.061952 3.916699 -34.81009 -8.976756 -2.9168947 -2.8030472 -14.907062 5.000684 4.1783996 8.836515 -3.5154629 -6.047485 6.0740314 -5.1250978 19.160608 -0.04111746 1.6833379 -5.650966 -4.329171 -7.403117 -1.9058723 1.4621845 6.0346503 -6.9551215 2.632988 -2.623096 -4.4690995 -0.083574966 28.38879 6.754325 -12.84029 11.918935 -8.807253 5.080558 16.695713 -14.2908125 -8.337447 -1.9863808 -1.5080385 -15.006867 -20.221487 3.2532618 -6.849064 6.9106703 5.035692 -2.6762304 14.303972 1.0553818 -1.0525794 -16.429527 -7.539347 11.829701 12.720732 -2.9814644 7.798068 4.001443 -1.238225 -19.312143 -33.491146 -3.4471288 -9.164545 9.166294 24.920315 -9.75127 -13.145288 5.218412 27.537962 5.385524 9.386146 -8.048414 27.55906 -13.005852 -4.463933 -21.371649 9.431724 -8.183059 -2.248657 11.728657	Surfactin B is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-12-methyltridecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone.
10367	-1.0363846 3.6713843 -2.5025256 -1.8537996 -1.1921016 -4.181088 -2.6771486 2.404204 -1.0891211 1.7636249 0.8279698 -3.1047711 0.44374162 1.8448448 1.3268859 -1.8162358 1.2361532 0.15932608 -4.5050244 3.344972 -1.7942159 -2.8287907 -0.72478706 -4.631365 -0.56469345 -1.1885113 -0.25645858 2.0152411 -1.8810974 -3.0431523 -0.52480817 0.15905787 1.7499601 3.5362232 1.036709 3.8404577 0.9973831 1.4866749 1.1252613 1.7402202 -1.9549907 3.5164938 0.48034197 -1.5598719 -2.269496 -0.49518687 3.1745884 -1.0504974 -1.97369 1.8909583 4.342711 0.38003457 0.9857115 3.2880254 0.6188555 -0.036499023 -1.5524969 -2.4744217 -1.2068892 -0.59320444 0.3327976 -2.054821 0.22163607 2.0067868 -3.5423985 2.187371 0.38539052 0.9201787 -0.8450283 2.2212074 1.8965011 2.3927658 -3.3188937 -1.2347285 -2.0654309 -1.2952744 -3.6229472 1.8440217 2.4837277 3.158337 0.044392988 -3.4308934 0.73493785 0.7590915 0.104821205 -0.9591987 -1.447219 0.9963229 2.2926233 -1.0258856 -1.767625 -2.9783516 -0.14374489 2.4907272 0.09682677 0.36152098 0.8454273 -1.8615146 -3.4579253 -0.13008876 -0.49110252 -3.0796964 -3.3248844 -2.1161852 1.4583981 -0.7349747 -1.2074268 -1.2549312 -0.11539626 1.2301447 -0.36586812 -1.3246584 -3.3461754 -2.2778788 2.593784 -1.9517255 2.9568138 2.2919047 0.58932513 3.5589774 1.1347896 -1.439156 -2.5382123 -1.3100213 3.3514614 -1.5720118 4.869198 2.967115 -0.51486194 0.98001385 2.8067853 1.9373231 -5.2073607 1.7705252 4.439283 1.4836332 -0.9636052 -1.8352214 4.408126 3.1004193 -1.5570987 -0.9260439 -1.7544485 2.3075297 5.122457 -4.7628746 -2.1744063 1.909541 -3.4650252 1.6560298 3.3093064 -2.7264144 -5.0798354 0.6319143 0.30851677 -0.073289596 3.9234028 0.6295284 1.6422027 -3.8789406 -2.1260293 -1.401684 -2.061378 -0.7676587 2.0045502 -3.4050505 6.5001397 1.7826977 -1.8715847 -0.97636104 0.6648345 -1.6225471 4.3223886 -0.4187233 0.9856508 -0.6465428 3.6564724 2.005888 -1.6577443 -0.35934728 3.6951401 -1.9752038 -3.1060557 0.23531042 1.9658823 0.16905008 -3.2830455 0.7841081 -0.58123815 -0.53755134 5.004691 -0.8223423 1.0213543 -0.7144885 -2.968726 -1.423755 2.1858199 -0.37641788 -0.21251416 -1.625586 -1.5407026 -3.2482371 0.38530695 3.7312138 -1.0323316 0.62199455 2.4838643 -1.2376778 4.511905 3.015998 0.1411304 3.4821565 1.4054172 1.6510632 5.043841 1.2980356 -2.499963 0.23915754 1.7114403 -1.4325738 0.38302636 -2.5875607 -4.8813353 0.3318534 -4.7080917 0.31312078 2.1567326 0.8395752 0.0115866065 -1.4271502 0.5624352 4.7772584 -1.2208716 -2.1414638 -0.70059484 0.4351514 -0.5465409 -0.2643052 0.07404679 -0.54056656 0.7308865 -2.3803542 -2.2298677 0.64034116 -0.7242876 -3.4421911 2.1769576 0.44489828 -2.2261348 0.41089657 3.0935254 2.1552413 0.82494366 -0.35532588 -1.9901929 0.855873 3.00056 -2.9484196 1.51828 -3.3237996 -1.9543722 -2.9383433 -3.0363255 1.5811473 -3.5355628 -0.55080384 -0.0409732 1.1281456 0.23993894 0.59320164 0.018150816 1.5595464 2.6443696 5.0845866 4.374617 -2.0099418 0.8609573 0.8016019 -1.7146587 -0.2334181 -2.8345897 -1.2668002 0.70659107 1.7971692 0.9916756 -2.244473 2.4065154 -0.35873824 1.1632175 -1.2869563 2.770797 -1.7059166 2.9253185 -1.3337029 -0.20900881 -3.7326064 1.1336496 0.10005083 1.9219398 2.9777992	Dipicolinic acid is a pyridinedicarboxylic acid carrying two carboxy groups at positions 2 and 6. It has a role as a bacterial metabolite. It is a conjugate acid of a dipicolinate(1-).
6508725	3.9104424 7.1894813 0.31226653 -5.3047805 9.292054 -4.4599466 -9.058824 5.6879377 -13.465196 8.758532 14.664771 -13.178097 6.086897 9.67989 4.2958326 -8.4574175 0.16710913 2.0871222 -12.3490925 4.226186 -6.34245 -3.3079426 -1.2577837 -11.7725315 -1.021663 6.5877914 -1.7149913 11.060997 -5.0001736 -13.253238 -0.03411413 -5.62546 -2.14344 5.0570974 6.9173846 5.303372 0.76422846 13.0852375 1.1654147 3.0398474 -3.9033682 -5.3147044 0.43486184 -4.6421413 -6.941729 1.6656721 6.5351863 -4.859393 0.44438288 -0.2529185 9.01531 -0.20831147 4.7103715 5.0258617 0.41284382 -6.800326 -2.1181207 -5.553919 -2.9446654 -2.4585187 -1.6608185 -5.4705462 0.48118955 9.195408 4.249563 5.7908516 -4.3367114 -6.297344 -1.5166713 -1.9215715 -0.8880463 -4.752537 -6.1333942 3.0641558 -2.6132617 0.2043003 -5.2305446 8.360463 6.9809036 5.8164744 1.7830514 -1.0503545 0.32555747 4.6866064 -2.9030223 0.70655185 2.5335474 -0.45576343 12.785941 -3.9677486 -0.09602825 -0.6339575 4.466576 -2.8331163 0.57842964 1.2200356 2.1214516 0.46725434 -0.63550174 5.1144905 -0.0022864137 -0.9867568 -4.5742035 2.401668 -7.146265 6.9555593 4.855062 -4.7498245 3.5938 10.281323 -7.3702826 0.4832605 -13.146956 -8.883558 5.8518248 3.0477002 3.5358658 7.1993566 2.3785892 12.053743 12.58904 -2.5781608 -4.5329914 0.6715464 10.564753 -19.21435 10.797737 10.8184 4.008128 8.539439 12.389058 -5.793621 -10.381098 4.272442 8.469078 5.107275 1.5054895 -5.2170835 9.108817 4.2860312 -7.043865 7.28974 3.9011917 0.7590599 12.501232 -12.099204 -2.900198 6.7610846 -8.131738 3.419174 7.7895474 -6.43398 -15.613687 3.3897471 -5.664199 -0.711788 1.4898982 4.1970925 13.331789 -6.8675528 -3.7872005 3.4454608 -7.465966 -6.095309 12.577398 1.0930951 9.994154 10.8916645 -4.4800563 4.9218087 6.8053017 9.075684 3.4864044 5.593472 0.3784459 -1.0391107 14.244226 1.9777104 -14.092191 -7.7449036 6.157296 2.187231 -9.811659 -6.4813776 7.7081113 0.053266183 -11.854861 3.38196 -1.5073137 2.1046367 12.015682 8.008473 -2.8913078 0.94540715 0.74270785 -1.5465977 4.607872 3.6207242 3.387453 2.090739 2.2189589 -11.052963 1.7223362 2.1025627 3.9476736 -1.0042298 1.8639264 -4.631705 6.419049 1.8706582 -6.772433 7.3535852 10.596179 -3.7578344 4.7461143 2.682681 -4.3712974 1.1041273 3.3955376 -5.96135 -0.37047273 -3.3642316 -10.973354 -0.359352 -13.627778 0.4333431 -0.69586134 -3.1727762 2.7417068 -0.7648458 5.940487 8.13253 0.95331484 -6.5543666 -0.06101665 0.6927989 2.1735983 -1.9695745 -4.630273 -0.38865215 -1.2944984 -5.5439863 1.3207085 -0.88755715 0.0062289014 1.5552448 6.878728 -0.8002446 -7.148078 6.241429 3.905541 8.663734 5.730996 0.80193025 -0.34953135 -3.591887 6.836725 -3.249205 -6.3279815 -12.2625475 4.774567 -4.4043703 -10.043587 -3.382503 2.3050091 3.2828813 1.5349526 -1.7823174 7.137283 3.339822 -0.71506745 -5.6687403 5.437931 8.096016 5.918629 1.2670522 0.2469066 6.3028417 7.443983 -4.5358257 -7.6777596 -5.787757 -5.41719 6.6254263 7.807512 3.501356 9.743472 -4.2026215 3.6083019 5.154032 5.3197746 6.72491 7.511832 -2.8480203 8.115676 -9.264502 1.8381532 5.5967116 4.615609 5.490521	FM 1-43(2+) is a pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 4-(dibutylamino)styryl substituent at the 4-position. It has a role as a fluorochrome. It is a quaternary ammonium ion, a pyridinium ion and a tertiary amine.
3947	-0.78316903 8.605769 -4.2951174 -3.130952 1.9493226 -8.690951 -11.620379 4.664904 -8.517718 4.4100437 7.469503 -7.962105 1.246352 8.085178 4.3008757 -1.7567554 4.731617 3.204908 -10.6873865 6.150729 -7.1837344 -0.6458107 -1.8985518 -10.572582 2.0945919 2.5030594 -2.3978786 12.30008 -2.1829844 -8.583737 -2.1440544 -3.354109 2.7192063 5.2249293 -0.1216651 5.4114337 3.4141877 6.9017997 -1.636174 0.87829757 -5.712154 0.011139125 5.962924 -6.1292763 -3.5820453 -3.1995983 9.243747 -7.1666975 -2.0027566 1.7911619 7.4277167 -0.555724 5.5872307 2.3892024 -3.1330514 -1.4860837 -3.7680511 -7.1313667 -6.1913095 -0.5115191 -2.5873036 0.8886329 -1.2822227 4.2198434 -0.45533586 3.1689413 -2.1696887 -0.906262 -2.5904744 3.0567427 1.2452986 3.5797484 -0.43211523 1.7715641 -1.3995569 -3.2740006 -2.0999937 7.283253 10.836457 9.747192 3.0199015 -4.062369 0.34373873 2.0167086 -1.5146532 -3.3398666 3.8516653 -1.4953669 12.689842 -3.180514 0.09225714 -5.979394 -1.4984189 1.4373178 -0.27966484 3.9046798 -4.105253 -1.0921917 -7.1653104 1.587245 -3.3769147 -5.629952 -6.790903 -1.8406973 1.6702654 3.111558 0.26972604 -6.072321 0.5122103 5.5689077 -3.6294363 -5.37495 -7.236288 -5.1502132 8.818414 -4.683379 4.4497366 5.05636 -1.2323275 8.779967 2.2123022 -1.2545717 -5.870178 -0.19367854 10.0820875 -11.263275 7.310203 8.749541 2.5390675 5.7059355 10.405819 -2.0242383 -12.565627 4.7052374 8.633859 5.1685944 -2.025062 -3.9416325 2.8919659 4.927769 -5.7036357 1.3846598 2.0790632 3.530924 10.3096485 -8.8876705 -3.2598877 4.374034 -7.7476892 3.326105 10.822575 -9.20697 -12.351862 1.8690019 -2.733944 -1.981725 4.834686 -0.66498667 2.421056 -7.689423 -2.3833802 -1.5125737 -9.393677 -5.207913 4.3444266 -4.4130893 13.205507 7.3009005 -3.8933077 -1.6851116 -1.2400516 -2.5293164 8.212875 0.9615992 4.6413164 -6.3256884 4.8930635 0.8032596 -12.433208 -0.7811544 11.846194 1.146751 -7.764121 -2.1295464 6.009861 1.3639605 -9.580587 6.7246366 -5.140248 1.674761 11.6905575 -1.5870402 -0.5647908 -2.1926553 -7.172847 -2.9058642 4.980334 0.38738832 -0.7247477 0.76307076 3.7930255 -13.755058 2.706767 1.6074399 4.1417255 0.703858 1.836026 -2.4060683 5.393196 3.6945782 -2.999729 10.190288 5.401829 0.62041587 7.807232 1.051887 -4.6226215 2.0613658 -2.0514464 -3.4807682 5.8249073 -10.62804 -9.10196 -4.260617 -10.728903 0.18650845 7.117072 -4.461736 1.9220966 -3.4379373 5.920969 10.605758 2.4281638 -2.444859 -2.1746402 2.4682405 -2.1541848 1.162486 -0.6139491 -0.43280375 -0.56750596 -8.841916 -6.1104817 2.1112256 -4.8120794 -3.8147326 7.709573 1.9223363 -7.6675277 4.002866 5.03259 9.05052 7.7021503 -1.3905882 -6.703123 -1.9985844 6.257415 -4.948972 -0.19501367 -9.467573 -0.25533277 -2.4895115 -5.771606 3.2501538 -8.947291 -2.102208 -2.1774046 -0.1738717 2.957977 5.874715 0.8246797 -3.9950342 1.8275895 12.472461 14.560154 -6.1677327 0.8685119 5.675097 -2.9184384 -3.6332622 -13.049399 -10.20056 -6.966771 6.072796 3.218226 -2.696333 6.8481245 -2.050026 5.5285964 0.25476226 2.079788 3.40976 9.059756 -4.191498 4.6531205 -6.6793833 4.2604046 2.4253023 3.8847332 6.2805557	Lofepramine is a dibenzoazepine, a member of monochlorobenzenes, a tertiary amino compound and an aromatic ketone. It has a role as an antidepressant.
46878524	-2.4618664 10.938365 -1.4788072 -3.9120176 -2.8503616 -9.782067 -8.417283 5.2435513 -0.4005226 1.6298608 7.9564333 -12.380919 -2.567165 13.968625 1.9612756 -1.4226413 1.4658481 0.7115551 -16.250439 5.494147 -9.014466 -6.4989524 -2.9618866 -7.5144544 -2.7631092 1.0321715 -0.40285426 6.32711 -3.127525 -8.192279 0.18377846 -3.6311653 2.3203847 6.276975 5.02509 7.1947055 -0.36059716 3.8972318 -3.3165233 0.8653031 -2.2002943 -0.5717723 -0.92941964 -5.5120773 -2.5657125 1.7365675 6.2258654 1.0115147 -0.29155985 5.017083 8.6164 0.17860442 3.2334661 5.74295 0.0136789875 -2.1476665 0.42503285 -3.7011874 -5.0495934 -2.184886 -2.9469142 -3.4168618 2.4071903 3.3577757 -2.4412186 0.067083254 2.8812687 3.148353 -3.6014433 2.999284 3.215061 2.6948218 -2.9245598 -1.0251384 -5.1149554 -1.4418521 -4.515835 8.3898735 7.4986153 7.143482 -1.7831593 -8.057233 3.5096734 2.8128612 -0.1807503 -2.6463845 4.535061 3.8742366 10.447189 -5.038064 -2.5744958 -7.5181007 -0.1467538 -0.816896 1.6979573 6.2664604 0.32688212 0.9133131 -5.4215155 2.5437348 -0.30431825 -3.5789895 -8.591291 -4.4886546 4.9972363 -3.7901037 -0.8634 3.6851704 0.07181948 2.4250205 -4.639098 -6.041691 -5.019685 -3.5755935 10.589029 -4.101929 -0.27836928 1.4221867 5.3345766 8.798706 5.1309743 0.2896234 -12.849025 -1.3361889 6.2937274 -4.263227 8.5595455 9.598168 -1.7846692 2.7866564 6.230916 2.63729 -10.373774 2.048303 14.0907755 1.9495541 0.07196434 -3.1579294 9.552375 6.402502 -3.1860955 -3.3406363 -0.24168655 7.6519313 12.613143 -6.368244 -2.5836132 5.9609413 -5.7938995 0.28678516 8.271379 -1.0850872 -18.277735 1.6196411 -1.5753808 -0.23551197 8.422483 3.8091874 3.5293393 -7.3518066 -1.6794873 -0.0035449555 -7.697692 -5.274265 7.3826885 -5.539417 12.907311 1.1863678 -0.9284878 1.1945996 -0.16983521 1.4724722 7.560096 -6.3119955 0.69636834 -0.81023085 8.704248 4.19752 -2.2574902 -0.85223585 1.460692 -3.1753588 -6.6177263 -0.019446746 5.2426744 -3.7175326 -2.5596457 4.804045 2.3389578 -0.16838746 8.862297 2.512454 -0.8036712 -2.161377 -4.2048874 1.1999688 1.5260116 -1.3634907 -2.972052 -3.252209 2.7387304 -5.3643107 2.4719114 2.6572077 3.325883 3.2270887 -1.0834492 -3.9597757 7.1057806 1.7212913 4.314688 6.547273 2.785214 6.7465205 4.061013 3.4957638 -0.95489115 5.420508 0.030170664 -4.1357455 0.06766547 -11.189397 -4.4051385 -1.0840276 -9.411565 -1.6999887 4.8079443 -4.9778247 -0.6935711 -3.4790852 -0.24312457 7.1628966 1.5806444 -0.9055299 -0.09676685 -4.494064 1.2978766 1.9513923 1.2269971 -2.0635087 1.4859776 -9.557096 -4.508124 -1.7528619 6.5283775 -0.5154833 2.935236 0.78491056 -2.5002768 3.3140585 7.433016 4.6371555 5.201613 4.2927003 -3.5939214 -2.2555413 3.5389023 -5.3837643 -0.9541825 -4.368845 2.576025 -5.4051995 -5.567769 5.252849 -6.103824 2.0562181 -0.015917271 -0.6096203 3.1505177 0.32667857 5.001238 -0.3923072 -3.8862119 5.6541815 13.703775 3.8308825 3.9533305 -0.6737325 0.6408646 -1.1260715 -4.7364697 -4.9315495 -1.9662842 5.444209 9.197362 -3.194618 -1.0348723 0.5875492 7.28134 1.4941169 1.449153 0.40069234 11.679398 -9.190759 1.6119037 -6.399133 -1.9294877 1.1603646 2.533357 3.896639	7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-) is conjugate base of 7,8-didemethyl-8-hydroxy-5-deazariboflavin arising from deprotonation at the 3-position of the pyrimidoquinoline ring system; major species at pH 7.3. It is a conjugate base of a 7,8-didemethyl-8-hydroxy-5-deazariboflavin.
16091460	-4.271828 9.033255 1.1008222 -3.6291244 0.7433912 -21.871147 -4.9240646 2.0855303 8.471103 3.1781454 4.5976887 -10.597471 -9.181138 17.257534 9.859738 -1.2761054 9.292025 -6.345428 -29.550888 12.101379 -9.301682 -17.158737 -7.95295 -8.85348 -5.7405963 1.7234789 -1.2104923 10.722075 -0.6106063 -7.5645723 1.5937465 0.65335035 6.068765 8.590146 14.639692 3.016165 -3.0193574 9.128229 1.2857678 -1.7546539 -9.531573 4.628381 -2.0061913 -6.7070518 1.4524596 -3.9442072 6.666916 -0.25842208 1.4585495 20.567045 11.0540905 -2.0685134 10.011117 1.8066517 10.039176 2.6580653 -8.476564 1.5544937 -6.040514 -0.015264273 0.34708914 -5.9494843 -2.8594232 3.9608755 -5.2035675 1.1322812 2.983863 5.2543883 -2.1698427 -2.206028 1.6334419 2.535908 -8.457978 5.3035846 -1.8094816 -8.818457 -18.796717 17.839958 6.4972715 9.62481 -5.772916 -9.228349 -1.9933815 1.8529521 3.9721425 -2.335494 5.866769 -1.8171781 13.010364 -7.8963614 -3.93395 -8.104653 -1.8481758 1.4720343 1.241381 -2.9091907 7.026037 3.2197487 -2.6113625 -2.4024155 4.044838 -8.724372 -14.923942 -1.151351 14.558304 5.681171 -0.5348398 -5.353851 2.3525245 2.3566945 -9.540411 2.4527853 0.45729572 -2.6710851 17.973877 -11.901573 -0.68540394 2.9318376 10.495029 11.046959 10.250504 1.717074 -11.920185 -5.1328387 11.21674 -20.869617 16.766794 10.128487 -14.328824 6.5974026 1.8965781 3.8791907 -14.78845 11.9069605 24.900545 9.122844 1.8149558 -7.8746934 11.094881 17.719429 -8.556296 -1.9142475 0.50810647 6.575499 24.215605 -9.145161 -6.737652 10.785922 -14.913157 2.007489 16.084396 -1.1880407 -19.203058 4.8427124 -4.541896 4.7328396 17.542303 5.8713055 13.268866 -13.132363 -13.731002 2.7286282 -6.958057 -3.5739446 12.402266 -3.487302 29.767046 9.752639 -9.30191 -4.2434254 6.4514647 9.701834 10.372312 -3.301088 -0.35453212 -1.2828407 10.198041 7.8802485 -5.9590106 2.6903791 -4.146036 -0.14842945 -16.15473 -3.656827 3.1512606 -5.34178 -3.916499 -1.8692809 -0.24684136 -0.959616 10.51016 1.3239069 2.891148 5.4798 -5.0670643 1.1007254 4.6665277 -0.37037984 -0.81736046 -0.71787643 2.2368305 -9.217602 5.5376287 12.55477 2.8516588 1.248534 -5.107294 -0.74461806 4.760683 6.7925315 -0.8394584 4.083244 -5.2319193 -1.9219707 0.6930545 7.7163334 -1.2920343 5.0047135 0.517513 -8.874305 0.59568065 -10.918191 -5.7664943 2.2574847 -7.4107556 -7.9016833 1.8602009 -1.6739155 7.1143417 -3.2218704 3.0110276 10.46945 5.725555 -1.5798851 -7.815524 -1.4764912 5.2283125 0.70331466 -8.558831 -6.587866 -2.9708881 -8.472414 -7.316138 -0.001019381 7.3224235 -0.46645308 5.8307414 -5.1614065 -4.666309 -1.7982554 3.940019 7.9220324 -1.2092419 4.865324 1.2530961 7.0741735 3.4531703 -15.323617 -2.5624068 -2.832159 -8.3681965 -6.495957 -3.8810406 5.382365 -7.239386 -2.0192597 2.7706244 2.6166534 6.2775354 4.938104 4.192385 -3.713822 -0.19600171 9.969403 20.724867 7.4388394 2.9518168 0.057484828 5.91218 3.3935251 -8.354182 -10.954158 -3.1077163 8.185412 9.995547 -10.395111 -2.124277 -5.028816 16.886955 4.9378457 1.1525127 -2.6650507 20.442448 -3.7286766 4.34678 -14.5218725 0.92247117 -4.6764164 5.6424446 7.335622	Talosin B is a glycosyloxyisoflavone that is genistein attached to alpha-L-6-deoxy-talopyranosyl residues at positions 7 and 4' respectively. Isolated from Kitasatospora kifunensis, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a glycosyloxyisoflavone and a hydroxyisoflavone. It derives from a genistein.
135433549	-1.2572443 7.4265137 -1.5090224 -0.7281246 1.695561 -12.697377 -3.4822307 4.827082 7.4529343 2.754869 2.2796264 -9.661281 -3.603013 8.9122305 1.7064488 -3.1681602 4.2378736 -3.0348277 -18.396795 6.5486174 -4.2692037 -7.9263716 -7.4648657 -5.0143027 -3.7385895 -0.4306474 -0.7129072 4.8536053 -0.33558843 -6.578744 1.1062998 -0.61910737 3.9325635 6.0900784 9.405792 1.8371856 -0.9649881 5.1557198 2.3467164 -0.8439249 -4.0053077 2.0227864 -1.5074762 -2.722786 -4.798438 0.24851187 1.1409016 2.8331656 0.26654935 7.1518693 6.005285 -2.5893378 3.2934148 4.028248 3.9757183 -2.5485253 -2.030421 -2.91093 -4.444875 -3.3410583 0.5261367 -1.738519 2.4703734 1.800525 -5.760651 1.1229703 1.5627787 6.1763105 -1.6650666 0.42433512 2.2531145 2.1686091 -7.2186437 -0.4684178 -2.3492093 -1.8368155 -7.2233415 7.487993 4.288787 5.996246 -3.4074137 -7.193759 -0.7549071 5.145507 0.17749938 -0.83992535 5.307246 2.6936874 4.117496 -5.0541787 -2.6860256 -1.2551416 -0.018821076 1.2798471 -2.1712573 -1.0388125 3.5160499 -0.037904955 -2.2928696 -0.7776861 1.5624822 -1.3185513 -9.67931 0.43060285 7.113215 -0.21744955 3.8496845 0.32550082 0.2813869 3.579781 -4.401444 0.56010216 -0.31994992 -2.3122642 11.65095 -4.8359756 1.6259091 1.7015462 7.2457733 7.9704247 6.677696 -1.179091 -11.3509865 -2.084625 4.9791856 -7.541412 12.073245 4.7494783 -3.359647 6.1830792 4.85488 1.9397466 -9.674154 8.844871 15.344598 2.1793072 3.5024168 -1.0412197 10.021891 10.972665 -0.45161167 -4.0337133 2.440783 5.3416862 13.212044 -2.2885244 -4.5035367 10.734188 -9.649129 0.76343644 7.896239 1.351441 -13.803049 0.56420624 -2.2536547 1.6574956 12.142166 4.822137 7.0998044 -6.5099044 -6.3979387 -1.641642 -8.659343 -3.4109883 4.6846204 -7.4626703 17.464363 4.89876 -4.583173 -2.1665182 1.1797628 0.553763 8.414814 -4.4130898 2.1325486 -0.93197453 6.302499 3.664143 1.4790673 2.0602667 -1.4202696 -1.5127013 -3.2644749 -2.8095636 5.582978 -4.9504075 -1.5741292 -2.0026376 2.106198 -2.4162323 9.533031 1.1706353 -0.7557413 1.1100789 -5.689889 4.5235333 0.25192207 -2.4001734 -0.68000597 -0.49178237 0.9652683 -5.97468 2.4815664 6.516043 2.6264224 1.7777058 2.015274 -3.6024187 4.48941 5.0630646 1.73562 4.863489 -1.4137748 3.6296644 2.232152 5.778055 0.9554464 4.078613 -0.4633516 -4.1425915 -1.3367109 -10.115807 -4.026888 2.1784956 -6.272041 -5.6581664 -2.3328962 -5.5289087 2.7695272 -2.8904417 -0.71081215 4.2535167 -0.96640146 1.2415355 -2.7233517 1.3687859 6.846153 0.0048606843 -0.85146123 -1.992449 1.0864844 -5.9577327 -5.2924867 0.2716957 2.6438234 -1.9541998 3.7116907 -1.5692438 -0.82918906 -0.123714656 6.021515 2.9371543 -0.21097459 3.2860923 1.0394554 6.207263 0.99340296 -11.0025 -1.3582853 -2.6424508 -2.7425976 -4.9322896 -2.3080792 2.85465 -1.7137704 -1.1970295 2.794025 3.1805623 3.0288382 0.7336772 1.4849666 2.3645768 2.3951929 2.9463847 9.127752 3.540714 3.904599 -2.3590982 0.7228039 0.27425733 -0.9695348 -4.8829994 -0.75516725 0.012132138 4.226985 -6.9846516 -2.0817988 -2.3466358 5.162982 -1.9567163 2.0679526 -3.0201013 10.605213 -2.3174002 1.3535558 -7.40722 0.32625914 0.17257437 1.7451928 3.9189136	7-amido-7-deazaguanosine is a 7-deazaguanosine ribonucleoside that has 7-carbamoyl-7-deazaguanine as the nucleobase. It is present in archaeal tRNA and has also been found in bacterial DNA. It is a 7-deazaguanine ribonucleoside and a primary carboxamide. It derives from a 7-carboxy-7-deazaguanine and an archaeosine.
146170801	-0.46478987 6.7928405 -2.5318675 -2.0876942 -0.769221 -0.50470537 -5.128922 4.2838216 0.64607185 1.4069632 4.055462 -7.006253 -0.22526897 11.639332 0.36403137 -3.3498788 1.8346518 1.442724 -9.711072 3.0211794 -4.0867147 -2.21298 -2.964367 -3.489304 -3.2251494 -0.3373272 -0.24785572 4.563444 -2.4618917 -4.6663966 0.7747092 -0.08260469 1.9706825 5.2303348 3.9808831 4.4402 1.2687311 2.0785153 -1.1325579 -1.3331956 0.5274852 -0.094039045 -0.0999157 -2.8486247 -3.9741762 1.235968 4.5223293 -0.10243354 2.0408514 0.7774703 3.845443 -0.47048077 1.1798825 3.9239318 -1.5612717 -2.7657933 1.0540532 -4.7794724 -3.2300582 -1.7358081 -2.068033 -0.51010525 1.060259 1.5850402 -2.422422 -0.4216184 -0.2575225 2.8421037 -1.4602666 1.1805407 1.6562034 -0.12908739 -2.987663 -2.5323856 -2.5272744 0.070822775 -1.9934932 5.856152 5.2231917 4.8829446 -0.7780615 -4.0615706 3.5083523 3.0753188 -2.0397944 1.3661795 2.9189084 1.4373213 5.5573597 -5.1163435 -3.9252098 -2.0399153 1.7495755 -1.0293057 -1.283363 3.3742728 0.38277322 0.7343089 -1.4179482 2.602008 -2.0808902 -2.6797605 -5.461065 -0.84501225 2.6344604 -0.7234795 2.666309 1.7148751 -0.9218068 2.858641 -2.797454 -2.249017 -3.599451 -4.574842 5.773578 -2.0054908 1.582882 1.4381828 2.671889 5.76741 3.258982 -0.6021237 -8.399209 -1.1776752 3.8892367 -3.2572677 8.153812 2.3901327 1.1199864 3.731771 5.308359 -0.23912835 -7.5306334 1.5541713 9.492946 1.3561414 2.479089 -0.046234272 6.289387 7.634684 -1.5444958 -2.0970902 -1.0718026 5.1059723 6.127963 -2.6645103 -3.443496 5.3220034 -5.1926737 -0.32091197 5.209522 -0.10783248 -10.881598 0.44412482 -1.6386155 -1.9568509 5.4174404 2.4999979 2.0644858 -5.2326403 -0.9876364 0.48236212 -8.164877 -2.5649858 3.6760175 -5.8650656 7.187251 2.980604 -0.13488948 0.07336593 -0.2614426 -2.156435 5.055711 -3.320693 0.9161958 -1.9026271 3.3748946 1.5736723 0.026455954 1.2569664 1.592907 -1.6316427 -1.1169713 -0.6083041 3.0685081 -2.8320735 -1.3631501 4.533994 0.10212002 -1.9326936 6.765986 2.3658009 -1.314526 -1.4447227 -2.284885 0.21010333 -2.085216 -2.7583 -0.7017889 -0.8180306 2.0569081 -4.765354 0.60634345 3.35017 0.16802931 4.2034917 0.8066596 -3.6089737 5.2974615 1.6846229 2.7905958 5.2626185 3.8422937 5.664426 3.4772558 1.753013 0.31188622 4.558026 -2.164273 -1.1124927 -0.31847122 -9.414245 -4.5038424 -1.1943221 -6.539692 -2.0511684 3.8313055 -5.224784 1.2983351 -4.6801066 -2.0872235 3.8482454 0.68446404 -1.8721441 -0.6229554 -0.33473378 1.5360564 1.1957213 3.566588 0.10004672 1.2256294 -7.4776144 -4.72888 -1.6158402 2.7684474 -0.29820308 5.177957 1.4321363 -1.3121456 0.87065625 5.264031 1.6311473 4.1565537 1.0716078 -2.7171268 -0.5663702 2.357171 -4.303608 -1.2748398 -4.22227 0.39906964 -3.4383051 -5.4378047 4.1689653 -2.9474845 1.5716294 0.08474819 -0.44789875 0.9921041 1.6709305 1.684533 0.749381 0.16033226 3.1336262 6.9189906 -0.60179406 3.1693723 -0.19269353 0.30930352 -1.9357584 -3.0186658 -3.1548681 -1.5368363 2.1667717 4.6185045 -2.3790112 -0.58099884 0.1623554 2.7019732 -0.13856134 0.028190523 0.8278943 5.689805 -4.010936 0.978702 -3.6735346 0.28315234 2.0987024 -0.08724239 1.7581375	7-(2-hydroxyethyl)-6-methyllumazine is a pteridine that is lumazine substituted with a 2-hydroxyethyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine.
6428461	2.0992906 2.3006692 -2.4938862 -3.6226554 -2.9674659 -1.7927113 -5.4017096 1.1491787 -1.095833 4.975531 2.0653126 -3.5304453 2.538201 6.7207255 3.204925 -1.436498 1.761745 -1.0760574 -3.7907908 0.7877357 -2.6333532 -4.113578 -4.3490353 -4.0145955 -2.9919713 0.21014431 1.200007 8.7866535 -1.6320705 -3.6362479 0.31717998 -1.0676575 -0.3750232 2.7087812 4.975359 2.5370677 0.6558107 1.7583549 -2.3807716 0.35859478 1.0163261 0.3550235 4.67911 -2.2204576 -1.673316 -1.6835022 2.376495 -1.6846784 0.09429515 3.4494572 5.1059055 -3.003761 3.7640767 1.8690358 1.8613436 0.028883055 0.18545943 -0.85017544 -0.7971452 -2.3344905 2.4448783 -4.374369 -0.7632674 5.9749875 -2.1797802 0.28218675 0.8693365 0.83512235 0.09058039 0.83454835 1.6017249 3.110817 -4.2197175 -1.731962 -0.53274715 -0.6827513 -2.2466605 3.7074854 3.7027547 1.3442235 -1.7593 0.5925321 1.5449443 3.7469294 1.59396 -2.6950572 2.3520026 -3.5744183 6.8429265 -2.477431 -1.2250329 -0.31389982 2.3375823 0.49098805 -0.90392286 2.4709084 0.32748717 1.2540771 -2.2762446 -0.992077 0.64157194 -4.0922565 -4.2839375 -1.0095067 0.8694445 1.1078851 -2.0085301 -1.9803107 0.44152233 1.2856542 -2.1673024 -0.8436433 -4.2220597 -0.9518939 0.84524703 -2.5363204 0.43674228 1.2250463 3.6898956 5.37025 3.1341605 0.9885731 2.3603625 1.3634121 2.6252875 -7.072286 5.398831 3.763379 -1.9628125 3.6794755 5.234264 1.3546758 -6.16262 0.9102086 5.0736117 0.6046838 -0.25573245 2.7182908 6.8571577 4.600387 -3.0583205 -0.773579 -1.970422 3.3412464 2.4528716 -9.118058 -0.66120976 0.49302968 -5.8304214 0.9221532 -2.432704 -2.978829 -8.268628 3.135363 2.3080168 -2.5865693 2.4853663 4.3503447 3.452628 -2.951768 -4.1616387 1.4159322 -1.7146722 -4.854945 -0.50604165 -0.7052677 0.7106262 3.1612935 -3.4650722 -0.8768257 0.20302072 3.9932923 0.52398735 1.7658849 -1.6019552 -2.151381 2.2022223 5.4695587 -2.0305932 -1.7386587 1.8370278 2.1789973 -3.4527225 -1.4088976 3.6242375 -0.29789945 -4.6780634 2.1462383 0.2638459 2.4450197 2.280389 4.9159365 0.60548174 -2.2116466 -0.063645944 -0.4693219 2.4013145 -0.5777292 1.3250452 2.3353407 1.7756262 -2.2238512 2.4059136 3.8256655 -0.41332543 0.52249104 2.3955567 -3.719036 2.7488902 2.2771556 -0.3068644 1.6497738 -1.0833158 -2.2406478 0.70896125 1.1111798 0.4564199 0.19292095 0.78570104 -2.621063 1.3583654 -0.42428622 -2.5775769 0.13618796 -4.28932 -0.8955001 -0.3576034 0.3374995 -0.72748446 1.1136267 1.2995293 2.3532894 1.6657748 -5.080034 4.283274 0.8478497 0.930333 -1.2532874 0.020046562 -4.106847 -2.3830395 0.5831611 -0.3216941 -0.69072986 -1.4993985 0.015001759 -0.26925397 0.7137905 -2.9732835 -1.0520346 0.8686377 2.335583 1.3672224 1.1451939 0.5234901 -0.24116606 3.6250644 -1.9439743 0.18472017 -1.1742016 -2.4263356 -1.9814653 -4.73392 -0.2026386 -3.0797668 1.7510395 1.6014318 1.0512848 1.0312047 0.53177917 -0.89935046 -1.2661713 -1.2193159 4.083397 1.4768444 -3.1875858 1.548708 2.8277202 1.2432342 -2.055327 -7.058404 2.934158 -2.2430153 1.694186 3.2036455 -3.0774188 -2.706035 0.8391919 3.1118777 2.484262 2.3524904 2.5185635 4.433532 -0.48285162 -2.3175027 -6.573463 1.5627961 0.27427098 -1.215222 2.320054	Beta-curcumene is a sesquiterpene that is alpha-curcumene in which the p-tolyl group has been reduced to a 4-methylcyclohexa-1,4-dien-1-yl group. It is a sesquiterpene and a cyclohexadiene.
12313177	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442667 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.5693817 4.1598706 -0.91398644 4.832706 -6.645314 -19.856472 8.586226 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0.8487171 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.43328 2.3817832 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633098 4.9739304 -0.2863654 16.601707 4.9956794 -2.291647 7.808334 -0.5915653 11.877016 1.086219 -3.6905894 7.6389885 -2.7648544 -0.8725941 3.1252842 -5.8152423 0.50751036 4.383422 -4.437411 -0.54989594 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.454161 -12.579928 9.074044 -0.73656255 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844388 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.043358184 8.8116045 3.7954543 -0.40315825 2.1368506 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.6749847 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.32535 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997386 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.3643928 -2.460676 1.2909333 8.137972 8.710623 -1.921868 -0.29101917 -9.155352 1.3946896 -8.078786 -0.42089662 0.3279086 -3.907982 2.8614953 -6.4648128 2.2520626 -1.2114959 4.9758472 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600442 6.1438656 2.0800614 -1.5055801 -6.408725 -2.9119558 -4.565031 6.165231 -0.7567419 1.0560912 3.137231 -5.600255 -1.9175832 -2.312533 0.45931488 7.3982625 -2.7152824 -8.305139 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587898 8.599746 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511875 -1.9634633 -0.5530569 7.0604153 2.4884422 1.3616647 -5.3159018 -1.600214 -2.83245 2.7711592 2.6155043 -5.8709855 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.312571 4.0227675 -6.888741 -3.7220259 1.6996773 -0.09850146 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545533 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781816 0.26579568 7.218932 -6.6903243 -5.2253346 -4.1757736 9.667438 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Beta-L-Fucp-(1->2)-D-Galp is a glycosylgalactose consisting of beta-L-fucopyranose and D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-L-fucose and a D-galactopyranose.
5281015	0.6709462 1.0275949 -0.21414807 -2.11769 -2.081349 -3.3838887 -1.3257213 0.74043256 -1.3515768 1.6982714 3.6747248 -1.8416665 1.9623415 -0.58346456 0.6137911 -1.4366128 1.8282651 -0.54429835 -3.6568232 1.5333204 -0.2860454 -2.605431 -0.25892743 -3.43943 -1.9517788 -0.061213613 2.480068 4.345274 -1.642843 -2.7487688 -0.9710474 -0.81246555 0.159276 2.2618902 2.8310232 2.4989614 1.0293713 1.6503026 1.334345 1.9934361 0.32487124 1.324791 -0.39521158 -1.232687 -1.3833252 1.077454 -0.22004066 -0.4392787 -0.94602656 0.87169087 2.4167902 0.2864874 -0.29560328 1.7169025 0.9002322 0.40212938 -0.92501724 1.0908104 0.38869196 -1.0955312 0.8899677 -0.3436028 0.7977145 2.1109378 -2.472435 1.3961428 1.5616978 1.1087205 1.8860192 -1.1531227 2.5772448 1.5260273 -3.3013668 -0.24974269 -1.4764298 -1.1290598 -3.897772 1.2408652 2.0803711 2.2823975 -2.1525292 -1.7343589 -0.81432545 2.4665616 1.3348923 -1.6334635 -3.0176375 -0.40539998 1.3929278 -0.2607404 -0.515524 0.07703732 1.1908066 2.2011645 -0.75115114 -0.2067729 0.8661817 -1.6199689 -1.6632884 -0.42498684 1.5942361 -1.2079543 -1.7100099 -1.3423438 -0.76304483 0.8086127 -1.1757029 -0.8654164 0.52941716 0.88690925 -0.35778767 -0.44189596 -3.3948567 -2.1227465 1.1659398 -1.0234219 -0.94704777 3.4597309 0.8261398 2.7747936 1.4718324 -0.64960486 1.7706351 -1.3109722 1.0665771 -2.5928142 2.9943388 2.655524 -1.711764 1.298216 0.60814065 -0.7864069 -3.88444 1.9126694 2.0060766 -0.042942476 0.2809505 -0.5398807 5.0224814 2.4884167 0.46182513 0.015940107 -0.5898241 1.6061295 2.3017094 -5.7241087 -2.111967 2.0072954 -0.60165644 -0.35411465 -1.1093655 -0.4746705 -2.1714127 0.8242316 1.6005504 -0.50884926 0.6825669 1.4698688 3.1347864 -1.9208412 -3.500717 1.2832767 0.898394 -1.577763 0.9278993 -0.94418555 2.3813796 3.4039576 -2.5478075 -0.23823091 0.15672503 3.6039557 0.5479631 1.5731225 -0.95235956 -0.07750828 3.3864381 2.34459 -1.2007612 -1.3388801 1.2874378 -1.8641137 -3.7018337 0.44107136 0.86385953 0.3602585 -3.0634646 0.4328857 -0.7489693 0.28995427 2.4309132 2.0522504 2.0073693 -0.48726636 0.90837336 1.4971734 3.9623153 -0.39671847 1.2794082 0.53961575 -1.3269777 0.38055834 0.3504408 1.8686653 -1.2644608 -1.1744007 1.7579223 -0.93239105 1.8231196 -0.26160687 -0.44260752 1.0198116 1.5939726 -1.4148396 2.562101 -0.3074859 -0.7371756 -1.9374534 1.0581685 0.31408644 0.023979422 3.292103 -3.217605 1.7022748 -1.6965437 2.3316886 -0.95292944 1.938438 -0.54852617 1.5012183 0.60959727 1.7279482 -1.3436863 -1.1842659 -0.24140075 -0.66153383 0.10330195 -1.6531641 -2.8781028 -1.6283057 -0.43952376 0.649304 -0.40839583 -0.37337106 0.047642045 -0.26241347 -0.56295145 0.54211766 -1.659599 0.54085636 1.7596394 0.8547995 -0.6843189 0.7590864 -0.47147697 -1.1505107 2.2335732 -0.5790335 0.09724103 -1.5723717 0.20184621 -2.1684551 -1.3160051 -0.91535217 -1.4469308 1.7217852 2.725071 0.35912344 0.82895184 -1.6103557 -0.69205654 -0.6906542 1.4587682 2.4419324 -0.9400172 1.0647463 -0.90450835 0.81609935 -0.1674955 0.07718296 -3.5778809 2.9602547 0.45377746 -0.009022862 -0.3671726 0.18230948 0.61216325 -0.03719657 0.977298 1.3932346 2.0773044 -0.5885107 0.26320028 -0.80524075 -0.8659502 -1.7757058 0.26541653 -0.15750903 1.883136 1.6547468	Cis-acetylacrylic acid is a 4-oxo monocarboxylic acid that is (Z)-pent-2-enoic acid in which the 4-position has been oxidised to the corresponding ketone. It derives from a pent-2-enoic acid.
46878558	-2.7738647 1.7869836 -1.3007445 -3.6817496 -0.1009716 -8.562429 -5.3465033 3.7621243 0.48110133 1.2220769 8.393032 -9.716543 0.35093275 12.241208 8.573107 -0.42778742 6.0883036 -0.15729767 -12.4151745 4.5116196 -4.430837 -7.45287 1.1465551 -5.66766 2.941262 -0.16060992 -1.2147734 7.2031937 -3.7739022 -2.520397 -1.4777226 -1.5065632 5.139952 4.254962 0.30072287 4.3997607 -0.1817638 2.134087 2.074929 -1.959392 -1.8929082 -0.15756291 -2.0406132 -8.035981 3.8698382 -0.283577 9.314166 -3.9776788 2.6176612 9.060419 6.4267497 -0.51903456 2.6895804 4.8796363 -1.6222308 2.9788973 -8.342373 -4.3791366 -3.103764 -1.1213193 -3.6287534 -3.9995575 -2.3752189 -0.35566646 -0.041951194 -1.5063757 2.3121438 3.4283383 -2.241353 5.477706 5.8863807 -2.1884527 -0.7148549 0.40650067 -4.0319104 -5.7473207 -7.53288 11.440099 9.132295 7.388808 1.5222642 -5.2706857 -0.21183318 -0.105847746 1.9689009 -1.040997 -0.6405574 -1.822752 10.442115 -4.4778986 -1.2647849 -7.2704773 -1.2684312 -1.5896426 2.2153888 1.3013114 1.92774 0.71405625 -5.6254635 1.0705931 0.40049154 -8.886754 -8.427629 -2.0046287 5.7089086 0.7072431 -0.76096463 -3.3488433 2.977126 -2.7835855 -5.5980024 -0.89394677 -1.062211 0.31072342 8.57757 -4.4225783 0.039889984 -3.6325824 3.8149955 8.667557 5.888145 -0.011447389 -5.7552276 -3.9663534 8.305381 -6.1596284 4.363809 6.4526424 -5.755885 1.108537 2.0353854 1.3328573 -8.268515 -1.0625348 12.213447 7.572352 -2.0345824 -5.0989466 4.8968925 8.624751 -3.7889614 -3.486433 -2.7153454 6.214234 11.078513 -6.6574993 -1.4334372 0.34177047 -6.3720064 -0.39516145 9.440378 -2.9573364 -15.85974 2.5430613 -5.2256994 3.079986 6.969264 1.4519161 -2.0185988 -7.946839 -2.2992086 0.80158347 -0.9600654 -3.716945 11.444542 -4.30989 11.100474 4.163025 -2.0898378 -5.252045 -0.63961387 3.1039662 7.058583 -3.6262105 1.6079829 -0.6690097 4.954218 0.96362656 -2.9626946 4.801867 3.975924 -3.4195342 -10.842294 -4.0816865 2.9098554 -2.9258611 -6.2542014 4.6815915 -0.17351088 2.527762 5.423155 -0.3329151 0.5449752 1.9743041 -9.177538 -1.0380633 4.309455 -2.894772 -3.064471 -3.022282 1.6063156 -9.063545 1.9757849 3.133827 -2.9733744 -1.199904 -1.1190066 -2.720873 4.633583 2.229397 -2.4809225 7.2647223 -0.023109924 -0.20913884 4.301017 0.42705378 -0.6696818 5.977976 -1.414738 -3.8817835 1.5931599 -8.672767 -5.625089 -2.691875 -5.9807744 -1.5807593 8.731815 -4.7073665 2.0954137 -7.415048 4.470853 9.616224 3.971594 -2.2044077 -5.126255 -1.1725978 -2.502156 1.6650071 0.7400416 -3.2661035 1.3398175 -7.3938932 -7.1354575 0.018207002 3.1383166 -2.3249006 4.0874696 -0.0133605 -2.3907058 1.6177665 1.5593915 6.7513137 3.8879201 1.5572864 -4.1960254 -1.1961225 3.0715566 -5.99117 1.7451884 -7.7939324 1.330019 -6.348252 -5.019897 5.528164 -9.000688 0.49510944 -0.76969725 0.80362785 1.0924785 5.933574 5.100649 -3.1546032 -0.2936992 13.255454 9.642823 -1.4525536 5.6382947 5.5279827 2.577614 -1.4437815 -9.037177 -6.8261404 -4.7615633 6.2369113 7.1148286 -5.7720633 2.8006132 -0.011651322 8.361472 3.0417309 0.58008933 0.90829885 6.1703854 -2.0801778 3.3105848 -4.105824 3.3038936 -3.0261228 2.8709033 3.3513262	Tricetin(1-) is the conjugate base of tricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a tricetin.
5997	6.204894 4.759411 -2.7314832 -4.1907816 -4.471854 -7.5472603 -6.353631 -0.6060549 0.96736395 9.484524 6.1665926 -9.037671 -1.6752272 11.347316 2.2096648 1.2993699 7.656304 -4.102432 -8.573583 6.3605237 -10.003083 -8.528943 -10.042913 -3.2627993 -10.074344 3.5005138 1.4337213 17.622269 -1.9082682 -6.8197513 1.9481283 2.134357 -3.2870412 6.766098 12.666333 0.64059955 -3.1573405 4.564153 -8.303605 1.6058549 -4.8943176 0.22317684 11.268943 -0.39380172 -3.0556118 -4.6509366 4.0357485 -1.7094381 -1.5455397 7.196507 6.2215323 -3.8926544 6.549374 -1.5533974 3.1164086 5.1968307 2.8039184 6.336525 -1.1952055 -1.1735294 5.651272 -10.289064 -2.2385852 12.545236 -3.554709 -2.225911 3.0806408 4.819338 1.9208674 -4.354032 -5.1700616 3.809392 -7.077492 -1.0217062 3.9371645 -6.2477474 -2.8397212 9.944941 4.321074 5.038162 -3.829725 -0.25268587 -1.1363312 9.129542 3.7752094 -8.455863 6.002609 -4.5682054 15.347672 -6.2662516 3.552559 -1.8199933 -2.7800584 1.6516472 -2.529486 6.6107893 -2.7972314 2.0546515 -4.484366 0.28618252 0.89541596 -8.519988 -8.980211 1.1009873 5.0655107 4.677999 -8.989861 -6.5242705 -6.244745 8.73172 -9.823592 1.5745019 2.8121428 0.009572178 5.754245 -6.3024516 -0.59182364 0.45790648 6.322781 9.569867 5.206645 4.6864805 -3.6308885 -1.0331165 6.8216286 -12.5548 10.807808 6.7126255 -5.870031 8.224563 7.708274 0.48017782 -10.293412 1.7921298 7.715889 1.1646687 5.4556575 5.122096 10.3177395 6.501818 -8.322604 1.2727046 0.8158027 5.9217267 1.1161613 -8.009313 -6.2791653 5.5440254 -6.181406 0.9284549 -4.2853627 -4.400178 -7.503468 4.2691894 4.927954 -3.8334987 5.1913853 5.6607656 7.2570863 -3.2212443 -7.086209 2.3080773 -7.129502 -6.392617 -11.296582 -2.2735865 7.6684723 2.0223587 -4.570162 -2.512875 -1.7449723 5.8139596 0.118193015 2.7942312 -3.3177276 -4.4532 0.71039766 10.873201 -5.603257 -1.4002491 -1.8566885 7.6538005 -6.722286 -0.36973885 7.179807 1.3749543 -1.3454698 0.5621599 3.789311 6.4613714 7.4294276 9.028014 4.8379774 -7.4944334 2.3308516 1.859641 6.9398355 1.8489393 3.5224655 4.094765 4.3330173 -0.024024397 7.7447863 8.522268 4.9347396 5.226405 3.3927784 -1.1497523 2.065275 5.4710116 0.042796005 -3.4487934 -6.7256055 -6.83686 0.55182767 3.698604 1.1209955 -3.601523 -0.9380088 -0.4963395 4.671949 -6.406637 -4.2844224 0.59722906 -1.5666353 -7.394418 -4.9259934 1.561135 -2.0731273 8.19458 -0.23422673 -0.95557964 4.099777 -2.3507586 4.4112678 2.6310184 5.193895 0.8360083 0.15182802 -8.534667 -7.4809527 -0.8580606 -2.1771767 1.7513762 -4.2628527 1.1502607 -1.2737427 4.5770516 -2.9077046 -5.5819745 3.886664 1.5783511 -2.120356 4.3542595 -0.31151944 7.313039 6.3955555 -3.8686182 0.14665794 3.870852 -5.970248 2.500949 -5.818599 0.38641804 -4.3224945 -2.5867612 2.6989841 -3.150009 5.961627 -1.3358324 -2.1841645 -3.819941 -5.5581684 6.960079 8.674151 -1.7972546 -0.42046964 -1.374558 -0.7304344 -8.0804205 -10.863953 -2.5737576 0.20162053 1.702327 3.159943 -7.6577187 -12.507596 -1.6112261 10.6547365 5.068813 3.647794 0.26088005 13.008246 -2.1854198 -5.123553 -13.178316 0.84830076 -2.9518661 1.2949853 5.1529264	Cholesterol is a cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group. It has a role as a human metabolite, a mouse metabolite, a Daphnia galeata metabolite and an algal metabolite. It is a 3beta-sterol, a cholestanoid, a C27-steroid and a 3beta-hydroxy-Delta(5)-steroid.
136093826	-2.6678386 8.302914 0.039715935 0.12952487 2.3922691 -14.879734 -2.8516967 3.4913375 10.354205 3.4621253 1.4969472 -9.167674 -6.3326902 12.44889 3.729043 -2.7075639 5.8478656 -5.161574 -24.028278 9.279845 -6.5846987 -12.570837 -12.10536 -5.893925 -7.6263914 2.1372933 0.6129482 6.0347466 1.0404553 -6.762148 2.858962 -0.96744794 5.7045 8.156418 14.657755 1.4933907 -1.4300264 7.7054873 1.9747547 -2.3823156 -6.7082314 1.7962974 -1.3154577 -1.20571 -5.105159 -0.87438047 2.8818386 3.606872 0.24234611 13.448209 8.1200285 -3.359223 6.4710855 3.337574 9.007135 -2.538515 -2.5826383 1.3855456 -5.0146184 -3.019847 2.5978196 -4.1618724 2.9987347 4.1006484 -6.0697627 0.13697435 1.5535307 7.7037086 -1.902485 -3.2399123 1.0164546 3.5964959 -8.527781 0.66359556 -0.3719799 -2.7511456 -10.692618 10.5088 3.595377 4.328396 -6.419247 -8.246611 -0.9299256 4.3779483 0.25980094 -1.3734405 9.036499 2.4024062 6.8469834 -5.732597 -1.8989462 -1.3534616 0.3514909 1.8308089 -2.6042109 -2.0882802 5.3622975 1.376577 -1.7431221 -2.1728923 3.6509662 -1.1409423 -13.810309 0.37280172 10.268276 1.2991228 3.7406347 1.3939738 1.4550263 3.9399786 -6.4019976 1.8926975 1.9324491 -3.3560665 14.607171 -8.796714 -0.5412577 2.9390802 10.415984 9.57962 8.780116 0.43952373 -14.522004 -4.2873464 8.489679 -12.901039 16.521116 5.699511 -7.915567 10.004258 3.86162 4.3348527 -12.754398 12.316617 22.022467 2.5043604 4.864038 -2.7289052 13.434914 14.458783 -2.6492546 -3.0253804 4.506204 7.294873 17.083994 -3.4775734 -6.5051613 13.888545 -13.627183 1.4785593 10.64236 2.3013985 -16.150888 2.1621506 -2.5567198 2.4038439 17.286976 6.8576303 11.83444 -8.398952 -11.488918 -1.1043804 -11.78162 -4.176344 5.6204476 -7.1329546 23.180433 7.2690463 -6.7909613 -2.128272 3.3144765 2.4464629 10.351708 -4.7747517 0.3676702 -0.14760298 9.166834 7.170899 0.3765915 2.97892 -5.1258736 -0.27019262 -5.6461635 -2.366874 5.9589295 -5.620666 1.8734218 -5.1228685 3.1014683 -3.2682853 10.121788 2.3526628 -0.5429906 2.8351223 -4.739281 6.5624204 -0.49227765 -2.2387962 0.47987962 -0.3901896 3.0582123 -6.5842853 5.1881547 9.607694 4.5417385 1.3249757 0.77563477 -4.313548 4.5207644 5.937051 2.079965 3.829596 -3.0907938 2.4909813 -1.0938959 8.254967 0.94583637 4.4280815 1.2874222 -7.081529 -1.9411913 -11.541581 -3.5434783 5.31076 -6.872609 -9.35943 -4.4692807 -4.77114 4.648247 -2.1885853 -0.6150197 3.4203386 0.7926719 2.943071 -3.6709125 0.95058525 8.608822 0.6252613 -3.8835917 -2.685336 -0.3779812 -9.132867 -6.372113 -1.4871621 6.768471 0.22361049 3.897165 -4.631071 -1.6957996 -0.8412068 6.9441075 4.866728 -1.3971734 4.7040305 3.1143432 6.9438663 2.2098289 -15.4130535 -4.66109 -0.3552732 -5.567941 -4.9254417 -1.4668903 3.89329 -2.4620006 -2.7364066 4.892389 2.7966893 6.2623606 1.2453171 1.5294905 3.0529313 2.4887185 2.382093 14.867083 7.545298 4.355111 -4.892587 2.7491405 2.3858185 -1.0108246 -5.6752653 -0.5185612 1.4517936 7.330924 -8.891769 -5.2785764 -3.7073174 8.545073 -0.28153732 2.4588761 -4.30369 15.99004 -2.511523 1.8915131 -11.50307 0.058524664 -1.7998031 2.9616957 3.6704638	Epoxyqueuosine is a 7-deazaguanine ribonucleoside obtained by formal epoxidation of the cyclohexene moiety of queuosine. It is a 7-deazaguanine ribonucleoside and an epoxide.
2726	-1.0911105 6.0902753 -4.0936327 -1.2550484 3.5184138 -4.826496 -9.360653 2.0070643 -6.971599 3.529216 5.5838714 -6.0421524 0.7806005 7.389173 4.4673758 -0.52142966 2.567048 1.9835482 -9.001899 4.0975733 -3.6729467 -1.0282316 -0.016217671 -7.2269597 0.77050304 2.1710792 -1.9590118 6.7655177 -1.1739465 -8.346173 -1.2012197 -0.8471425 0.83940506 5.2004156 0.8011279 3.3223047 0.4860996 5.7331014 -2.3145852 -1.2628413 -3.2577212 -1.4068718 5.6340876 -3.6761823 -2.462148 -0.73567784 6.647814 -6.038705 1.0623026 -0.7251541 4.304035 -1.5876026 6.0212517 0.3147047 -2.98451 -0.3191847 -2.692193 -4.656112 -4.7221656 -2.0845695 -2.7050843 1.5298263 -0.2876409 5.586146 -1.1872532 1.146656 -1.9020536 -1.675084 -3.0055532 0.9515177 1.0110462 2.3332493 -0.5683691 0.742288 -2.2739184 -2.2777157 -0.9337491 5.4937305 8.90917 6.4086127 3.8769045 -1.9534383 0.81098187 1.7460823 -0.9884287 0.49224132 3.2059755 0.5258974 8.345983 -2.097033 -1.1402324 -3.6110444 -0.37374568 0.5541301 -0.3280452 3.165055 -3.7276254 0.55568254 -3.376339 2.476442 -1.940995 -4.7133155 -3.4154985 0.29067585 0.08743738 3.8610804 0.97135943 -3.735718 0.08351346 4.520207 -3.836106 -3.6898825 -7.5264626 -6.4741154 4.8081923 -2.5319457 1.7846003 4.6254005 -3.003365 6.6991343 3.346366 -2.5866098 -3.9184394 1.1653179 7.1118298 -9.677638 6.44447 5.699584 2.6148906 4.0095344 6.954416 -4.301272 -9.411485 4.0480413 6.032584 3.2332952 -0.7224592 -3.6309175 1.1254903 1.9469641 -4.863638 2.6751192 2.593144 0.55346626 9.078549 -5.803364 -1.8955594 3.91285 -6.3189054 2.154244 8.394779 -7.085214 -7.7356234 1.8727618 -2.2906854 -2.9598055 1.9170531 -0.24819075 2.422197 -5.826231 0.17556313 -0.6417672 -9.548687 -2.2218547 2.955214 -2.352985 10.596538 6.957221 -1.2101924 0.26429242 0.13127127 -0.2622894 6.4186645 1.0646377 4.997594 -5.791894 5.087521 0.6494846 -10.114225 0.18168709 7.363155 1.2577622 -5.242437 -3.497104 4.362554 -0.24282758 -7.4726877 6.1082706 -4.187913 -0.065641284 10.352887 -0.6955923 -0.5881253 -0.5488026 -2.8602297 -2.3845053 1.3016323 -1.0257396 -0.8275689 1.4297627 5.595167 -9.376034 1.3425425 -2.0105934 2.9365268 -0.23331317 -0.19400585 -3.1614382 2.5848255 0.5839421 -1.6981497 7.601304 5.443032 1.656692 6.0611224 1.801856 -2.7519698 2.7780664 -3.0825462 -2.6452591 4.0704336 -9.154023 -5.518585 -4.650691 -7.5613995 -0.9933245 4.381172 -5.260932 2.3296213 -2.5537152 5.3218145 8.239419 2.599929 -1.3008873 -1.9095707 1.5951058 -3.1688187 0.75660586 -0.92361605 0.43708608 0.8523029 -6.746094 -3.0782566 1.5906237 -3.7908158 -0.3317109 5.6988006 1.2488798 -5.5205684 3.8080258 4.1268296 6.8493795 5.0858307 -0.6307796 -4.443322 -2.212217 4.3429418 -2.6306398 -1.4071357 -8.117454 2.4672694 -1.1206905 -5.3698235 2.2079053 -4.943528 -0.36536142 -0.89868695 -0.21930704 2.595029 5.5372815 -0.1868288 -4.152953 0.98355854 9.028259 10.750838 -4.5848866 0.037189633 5.5053554 -1.6212323 -4.1341286 -9.497776 -6.3835 -5.0152574 4.972677 2.149446 -0.044226 6.2415895 -1.5870962 3.6611302 1.1943004 1.3716874 3.0869966 6.3692822 -3.517716 4.4676986 -4.3527303 2.881647 5.322916 3.5401456 1.2998946	Chlorpromazine is a substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropanamine moiety. It has a role as a phenothiazine antipsychotic drug, an antiemetic, a dopaminergic antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an anticoronaviral agent. It is a member of phenothiazines, an organochlorine compound and a tertiary amine.
443334	0.9396726 2.2367363 -1.2124519 -0.87367654 -0.8300975 -4.079946 -3.497975 -0.7881926 2.1178443 2.8455315 -0.04238163 -1.7916738 -1.5282855 5.9159946 1.3324289 0.5745168 3.7761035 -1.9166666 -5.4957566 3.4123893 -2.0171661 -4.983768 -4.275376 -1.6748818 -3.036601 1.2463549 0.73104274 5.3621764 0.35544348 -2.7982557 1.4364791 0.49513 -0.1634273 3.0005522 5.3548894 -0.8072926 -1.2353401 3.383007 -2.0712476 -1.0210906 -3.2722254 1.9397905 3.5333498 -0.045924813 0.3051558 -3.7619255 0.6314653 -0.39957646 -0.051414117 5.1085 3.5224726 -2.4584184 3.217937 -1.0163174 2.8866286 1.2370489 -1.213995 2.0821683 -1.0383469 0.68256927 1.9720731 -2.7338307 -1.7896588 3.8149586 -1.1939638 -0.40326217 0.5121804 3.2848697 0.4958486 -2.3869874 -1.0838326 2.0618114 -3.036558 0.026480138 1.0365255 -3.1548922 -4.2751713 4.6646605 1.8506846 2.5053713 -2.2391167 -0.82682496 0.69150126 3.0369308 1.1228178 -3.4721355 3.394546 -2.334532 5.2399473 -2.4921477 -0.14753103 0.21263914 -0.23742057 1.2269322 -2.132227 0.57310575 0.6539038 1.1890181 -0.7820867 -1.5680563 1.9074513 -3.81857 -4.9587193 0.39986524 5.326243 1.4537232 -1.3199532 -2.7434275 -1.9512115 2.2017014 -2.3080244 1.3490921 1.2326108 -0.72454625 4.3707514 -4.7022924 0.49461192 1.2126801 3.6020648 2.6656766 1.4703426 1.1201211 -1.9431431 -1.6063018 3.5577276 -6.449624 6.3502927 1.022072 -3.1267042 3.1752298 2.1457703 1.8438257 -4.6551123 3.581371 6.190422 1.6637785 2.403605 0.8148868 4.0388994 5.382998 -2.293437 -0.05344522 -0.46635514 0.9382653 3.2027059 -1.3001227 -2.0326416 3.4425642 -3.832808 0.25879273 0.32008523 -0.23204835 -4.2342587 1.4373549 1.5717509 -1.2874122 4.5857935 2.129494 3.733015 -2.913699 -5.156375 1.1984942 -2.1938813 -1.274401 -1.9135764 -0.9810946 6.1077332 2.4127111 -3.6720095 -0.78425556 0.39537126 2.5106258 2.0850453 1.1019604 -1.9469515 -1.4972222 0.8267551 4.4283266 -0.26948467 1.5515093 -1.6574414 2.6064208 -3.8074546 -1.5946989 0.5113893 -2.0229347 -1.6836957 -0.46853873 1.6107111 1.043631 2.826093 1.5634847 1.0390416 0.10189035 0.6641076 0.3059218 1.736625 -0.32698154 1.8929181 2.4189668 1.1179221 -1.3185849 1.0930841 3.915187 1.8670979 1.2650367 0.67745215 -0.6396627 0.8044727 2.779323 0.90406454 0.028978318 -1.0544358 -1.9853926 -0.8962496 2.4030278 0.1949547 -0.16690052 -0.5561254 -2.340119 0.8974872 -3.3882606 -0.7337192 1.5172883 -0.9799657 -3.5928922 -1.5667553 -0.55153674 0.17270651 0.8504253 1.0432339 0.6368823 3.1409867 -0.20519435 -0.020835819 0.21466962 1.1225197 0.83981967 -1.9589554 -2.4838767 -2.342884 -1.7210467 -2.6731946 0.98312587 -0.5597484 -0.9115638 0.8060028 0.263413 -1.374195 -3.9535336 1.3524145 1.5212176 -1.6578135 2.5600634 1.2982628 3.5876172 1.8446652 -3.38321 -1.0880016 1.4764844 -3.510636 0.14985251 -1.8056618 -1.2529355 -3.2611306 -0.9495814 0.13366488 -0.37720427 1.3297249 1.2139688 -0.7316991 -2.1885438 -1.1806126 1.5689352 3.5115118 -1.167407 -0.27945772 -0.6001293 0.24970283 -0.73819774 -4.2024765 -1.71242 0.5291148 1.9067216 0.9926584 -4.257148 -4.182263 -1.2573208 4.139973 1.8432567 -1.153529 -1.1912502 6.6687555 -0.3395096 -0.69717634 -6.502193 1.7336378 -1.9754568 -0.5856688 3.5655935	8-epiiridodial lactol is a lactol that is (+)-iridodial lactol in which the configuration of the carbon at position 7 is inverted from S to R. It is a lactol and a monoterpenoid.
33360	-1.0272795 1.5282242 -1.6291301 -0.98807925 0.45421702 -5.216026 -3.1832085 2.054987 0.6882155 1.714883 7.1186256 -6.393759 -0.7086314 6.562851 3.865309 -2.9378862 2.8992572 -1.1810584 -8.916389 3.4129686 -3.5746102 -4.9277306 -1.0668118 -2.6552815 -1.9014388 -0.54865724 -0.8850616 6.9451957 -4.278839 -4.428464 0.12893969 -1.4150822 -0.10301767 4.986219 2.0570595 2.915315 -0.81638706 4.6667366 -1.5199139 -2.5008967 -1.6776707 3.27581 2.7348135 -3.8347876 -1.7786274 -3.5402453 4.387545 -2.9085414 0.8155866 5.152543 4.124197 -1.0709736 4.781034 2.8677785 0.19427857 2.805951 -3.95391 -0.35690695 -3.3028073 -1.1551591 1.540129 -1.7467518 -2.3348203 4.77813 -2.9603238 -0.4345117 2.4211636 1.5774981 0.75676626 0.93847096 -0.5184411 -1.8545203 -2.67436 1.5096347 -0.4391346 -2.1838586 -5.110165 7.462132 4.945616 6.379134 0.8940323 -1.1953166 -0.42211127 2.5421126 -0.055310816 -1.6694413 -1.4289118 -0.83908355 7.8814907 -2.1646905 -0.6661103 -2.0480676 -1.8277342 1.2852231 1.1348789 1.9609778 4.07015 0.332298 -2.457207 0.78678685 -2.2816505 -4.134838 -4.5327654 1.4802936 1.3918357 3.1939032 -0.44279337 -6.6860323 -0.2925966 4.1694098 -5.965518 0.60061425 -2.0378423 -2.5939014 4.394754 -1.0281334 1.4212303 0.7441399 1.505103 6.8015075 4.041088 0.5859252 -3.2317576 -2.9528813 6.6804256 -8.077559 7.391175 1.7020932 -0.64295894 4.116407 3.7512937 -1.2079004 -4.452209 3.5959153 5.78014 3.6748924 0.92291415 -0.5854982 3.3350878 6.212291 -4.575597 -0.04912427 -1.615785 0.4434939 7.9156494 -5.6308894 -3.9226978 2.9419942 -3.7222123 -0.01652436 3.7529597 -2.9263034 -5.1842103 0.51949066 0.24014148 0.64466053 2.9448955 1.2052292 4.136765 -3.836402 -2.875661 0.42287654 -4.018986 -0.95470655 2.5051544 -0.9306139 8.235036 4.3131804 -6.098772 -2.7306979 3.8604877 4.2664843 3.2596889 -0.14774203 -0.83685136 -2.1083577 3.9907792 3.8600264 -3.203185 -0.90903866 0.37887558 3.5906274 -5.522543 -1.5837345 3.0024772 1.3921971 -5.1570067 3.0276134 0.9655491 1.0071316 4.8607354 1.5963249 1.0195736 0.20742786 0.63280493 -3.3670251 3.4559345 -0.39870086 0.19797748 0.25885057 -0.6300431 -5.607148 2.6792037 5.5534234 0.78900594 2.1139572 -0.13175689 -0.5280689 2.8938892 4.0073466 -3.5446947 1.7190619 -0.77463317 -2.6514797 2.4353523 2.1912723 -0.6538912 0.57874453 -0.62341356 -1.1746737 1.0067585 -5.04859 -6.257842 -0.715191 -4.3034854 -2.7354207 1.6915677 0.27739242 2.6959057 1.272069 2.3655143 7.5022717 1.8980882 -3.5801005 -0.8645831 0.72104824 2.6486046 0.3164156 -3.6327887 -3.2460377 0.16542035 -2.0789244 -1.6898173 0.23145896 -1.8977389 -1.3402636 4.428721 -0.37846795 -3.7216005 -1.2493839 0.15820193 4.05898 2.4590895 -0.7773784 -3.6520505 0.90974665 1.9984819 -3.3935835 0.60516626 -2.8906746 -0.8164725 -1.9415926 -3.2531056 0.71700716 -2.6694622 -2.102587 -0.2542626 1.3860966 1.7634355 1.9945296 2.9275806 -4.52788 0.35303083 7.509083 8.154774 -1.9019499 1.3891536 3.2780597 2.8939571 -1.6543386 -7.9944296 -4.795484 -3.8239243 6.0447598 5.587954 -2.7017314 1.2676847 -0.59428334 7.1266165 1.8364171 4.8419585 -0.544321 8.7450695 -1.0368801 0.61204755 -5.5029783 -0.30816272 -0.6549468 1.8712517 4.551409	2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl group. It is an ether, a methanesulfonate ester and a member of 1-benzofurans.
56602465	9.2692995 5.332965 -0.8200132 -3.77325 -5.7548976 -2.5118246 -5.6956625 -0.89635986 2.216741 11.917753 11.189385 -8.962214 -3.556765 14.706506 3.6688752 0.13687049 19.549946 -4.6202817 -11.275846 5.3333697 -3.4187384 -14.957326 -10.419527 0.98346543 -11.938631 3.0155163 0.4502355 18.157711 0.5851276 -7.796395 2.841862 4.3825474 -2.8005474 7.231925 14.939256 -1.8957253 -1.6993771 6.149657 -4.856071 -1.5675274 -8.462699 4.760181 16.859211 -3.9321551 -2.4477754 -1.693545 1.7115625 -1.7377949 -2.1506145 6.403645 7.474764 -8.837889 7.0766106 -0.78746367 5.2440476 12.554676 -2.322765 11.115157 -2.2886715 -0.63884807 10.758973 -9.246835 -4.17293 17.87876 -5.838372 -3.8165302 3.1815917 5.8947797 3.7437232 -6.5054026 -8.3772955 3.2767906 -11.35339 -0.8413088 6.2776933 -6.0661097 -2.993576 12.403385 4.7049446 4.818503 -6.1199427 -1.4656318 -2.4069722 11.042228 3.381835 -7.430399 5.9255924 -7.417897 14.231688 -3.7662482 6.3490095 -1.4456064 -4.8545938 4.554682 -1.9953468 6.05071 0.60551196 4.7553086 -6.06487 -4.856533 4.031691 -13.571897 -9.39572 1.7665062 8.694752 8.294539 -10.560881 -11.8775835 -5.200994 11.987389 -10.801562 7.007907 6.330133 -0.4876017 9.385736 -9.543985 -0.23677728 -2.2238257 8.220853 10.9930315 3.6368473 5.249557 -3.9513345 -3.021986 10.880709 -15.42646 12.15438 3.0300353 -5.371206 10.187462 0.4233352 2.5942585 -13.181736 5.263119 11.328126 5.4570227 5.16486 3.8416927 12.678781 10.024235 -8.985491 -0.2409457 1.8339947 5.9985943 2.220316 -8.194553 -9.066031 7.472532 -7.511426 0.107142076 -7.208243 -1.2949998 -8.47738 3.9644954 8.531919 -3.0136573 6.316335 6.9989886 10.783524 -6.3677683 -8.053473 3.4624348 -7.27146 -5.206008 -17.170912 1.3883225 12.764078 4.552028 -9.065069 -5.454999 1.1512339 8.175959 0.42662546 2.5224023 -4.9651546 -4.4248066 -2.2990096 10.310712 -2.0599384 3.3656638 -5.0491867 6.0587044 -9.163948 0.528463 6.89544 -0.9993343 -7.728565 -0.64280605 2.9412267 2.8084898 10.283256 6.569558 5.2318106 -8.912356 6.2560186 1.6687939 8.74907 -1.960617 2.6395378 6.2237487 5.4091825 3.978498 6.6165056 10.965462 4.1592298 4.385299 7.000415 0.46432808 3.9078646 8.822296 0.74048084 -0.5807779 -9.525891 -9.7614 3.1503742 3.2683764 0.50695777 -4.570565 2.090097 2.623112 6.9600863 -6.7077756 -5.7182074 -0.64361954 0.6810254 -11.035747 -5.529668 3.0383067 1.5557721 9.41078 -1.5370308 -0.0802677 4.7569904 -3.4609685 1.8062127 5.184706 5.6872334 -0.6046638 -3.9885876 -13.175438 -7.0816708 1.362588 -6.8181252 2.3399231 -8.901848 -2.496232 -2.2264128 7.641163 -4.7354984 -7.3134055 1.4944768 2.1563625 -4.441332 1.5785604 2.3542492 13.040925 6.797971 -6.9718847 2.4847884 0.91374564 -12.042192 2.7657213 -7.3756547 -1.2495527 -6.461976 -5.9802814 2.4774272 -1.4945221 7.6400976 -3.2155023 -1.5311458 -2.5919123 -3.6651742 10.42323 9.722696 -1.6402647 -3.853268 0.930947 -3.6392014 -7.5459247 -13.546292 -4.895226 0.6490445 0.31860974 -2.3264353 -9.27365 -15.833358 -1.9731201 13.079968 5.9229126 5.5381346 -3.6846173 17.659258 6.435652 -6.7555346 -17.093924 2.913833 -3.1909792 2.1839972 8.6966915	7beta,15alpha-dihydroxy-22(29)-hopene is a hopanoid that is hop-22(29)-ene substituted by hydroxy groups at positions 7 and 15 respectively. It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a diol.
52921684	-1.2522941 12.632198 -0.95858353 1.1276681 0.95301855 -22.640257 2.0763242 7.1608787 12.904132 3.3539238 3.1693242 -7.363828 -5.4647365 10.842005 1.909466 -3.2539308 6.125255 -2.522565 -24.549873 13.425584 -10.09261 -15.053802 -12.71236 -6.410973 -8.972707 -0.19343804 0.4701118 9.124124 -2.365032 -8.653154 -0.27520886 -0.6923853 6.053971 10.457363 16.355268 4.7206893 1.2390581 7.8521113 0.30550602 -1.6601318 -7.808788 8.643208 -1.9034104 -4.5979896 -9.48856 -0.7654874 3.5160666 3.3576887 -1.2381591 10.684295 13.913058 -3.3235874 7.7932925 6.66344 13.152669 -3.1294978 -4.5012436 0.17966768 -7.7128167 -4.1680055 3.7346017 -4.619856 4.8000784 8.099397 -8.68019 3.6132772 4.947592 6.1314397 4.4469385 -2.918284 3.4241977 6.813515 -15.202573 4.6208143 -1.2513366 -4.4001384 -18.486208 11.550643 3.3945475 6.74966 -7.318157 -11.126204 -1.3232665 4.0027313 1.0199168 -3.4911406 10.43161 5.215175 9.766833 -6.835878 -3.45173 -1.9304439 2.8731627 5.822297 -6.824682 -1.1997811 11.441623 -1.2394671 1.7349823 -3.725655 7.3458343 1.4388047 -16.066813 -2.4306507 7.544249 -0.67183995 0.8624464 -2.892419 1.3539349 11.558007 -10.573373 -2.5605893 -2.6862981 -1.7937934 14.563746 -6.1913414 -0.50665826 1.6016351 11.422961 8.710386 10.254263 -0.10925862 -18.226933 -4.6617746 10.026191 -16.929153 22.144287 11.233529 -5.977776 13.417412 5.588063 5.840032 -16.891768 16.596039 26.215855 2.976984 10.40107 0.97285676 18.770885 17.036863 -0.814325 -4.1861296 1.3633602 8.337935 24.156614 -10.020449 -5.376278 20.20909 -14.14389 1.040879 12.44694 1.9867659 -20.381645 1.0592248 -0.6837152 4.8798475 19.820194 10.496188 16.089182 -8.99327 -14.894824 1.0116354 -18.259766 -2.5948753 5.087089 -9.366034 30.554667 8.453163 -14.470248 -4.4110336 7.654122 9.45651 12.31727 -4.244773 -2.2554111 -4.5890346 18.099907 10.214126 2.1437435 4.3601627 -5.5639606 0.065052025 -10.657251 -1.1559699 5.7722178 -4.672444 0.2332621 -5.0330477 2.5354645 -5.2716537 12.031823 5.847036 6.571375 1.1124271 -2.889333 7.445593 6.0813146 -3.0051749 -4.395425 0.21847785 -6.75489 -8.290361 7.314179 15.060054 6.244995 4.92473 2.3248975 -3.232617 5.658336 9.668796 5.146097 0.1011738 -4.019342 1.943438 -0.71064675 7.86392 -2.9420936 3.2100618 6.6179543 -3.7931418 -4.6058354 -9.093277 -6.3416233 6.239051 -7.133372 -10.118167 -7.423467 0.35049826 1.3793231 -1.6779544 0.39672828 7.4242663 0.5302736 1.9696728 -5.135348 -0.92398924 10.57495 -2.3052583 -8.673866 -6.1724977 0.5739452 -4.332239 -5.59875 -2.9175446 8.00479 -2.8425913 3.067737 -5.3034573 -2.5896003 -3.5363436 9.487283 5.6497793 -1.6482122 4.345531 1.6296811 9.971646 1.3190492 -15.542587 -4.543987 2.263762 -5.8092055 -5.4367504 -3.1356878 -0.032757234 -0.32788488 -5.023321 5.502728 3.2930474 5.818338 -2.0669918 2.5546882 2.3916652 5.5018687 -1.2283007 15.473841 10.632954 -0.46232575 -8.503662 1.9045318 5.055384 -1.0364864 -7.0335407 -3.0282097 2.1341386 8.058414 -11.99729 -3.5452857 -5.3567204 10.532395 0.9460035 4.873244 -9.326484 16.829006 -5.745972 1.9076629 -13.398195 -4.24721 -1.715615 6.151724 7.1744804	UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uloseuronic acid is a UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-ribo-hex-3-uloseuronic acid as the amino sugar component. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate(3-).
12575	-2.5220683 1.8496184 -1.2278607 -1.2734085 -0.4182268 -4.7927938 -2.5502331 0.7869278 -0.6808756 0.9097322 3.4657667 -4.128545 0.65472233 4.8777285 3.5235453 0.10424797 2.292969 0.4296203 -5.6681294 3.8233328 -1.4242398 -2.460304 1.1025821 -4.0520477 0.4436322 -0.7088397 -0.7755679 4.39956 -1.4273354 -1.9985816 0.46484554 -1.1907972 2.464211 3.1785772 0.16626233 3.2313552 0.7061225 1.4301095 0.6745361 0.1149262 -1.3676779 2.7224932 -0.2684845 -3.4713247 0.6676691 -2.3110147 3.8137867 -2.1604915 0.13900913 3.3145432 3.8073394 -0.6986441 1.5491236 2.2173357 0.0846943 0.38988277 -2.8886337 -2.2769017 -1.5214967 -0.8425507 -1.1845237 -1.8313148 -1.1503476 1.8978894 -1.1513741 -0.62797403 0.7585909 0.24302825 -0.2884385 2.183931 1.8890661 0.34857175 -0.8435397 0.8198136 -1.683109 -2.101893 -4.2092385 3.829794 3.5236921 3.871273 0.26274693 -3.0149908 -0.23434018 -0.0973017 0.6673424 -1.5114781 -1.5276729 -1.3553663 4.5211782 -0.84495455 -1.2779175 -2.6017346 0.6697082 1.2818367 1.7520472 0.9709089 1.4162042 -0.7447119 -2.756584 -0.73235357 -0.29579505 -3.4067144 -3.6767418 -1.723337 1.6841757 0.9433569 -0.8239606 -3.3186393 0.75283307 0.579193 -1.2428048 -1.5767548 -2.4474483 -0.94641733 3.5635192 -1.748594 2.0747643 0.82181 0.5253204 2.675301 1.5860666 -0.21900485 -2.0741854 -0.91049457 3.6564384 -3.2174165 3.221419 2.8984075 -2.2181995 1.1502714 1.7217638 1.5859052 -5.1208262 0.68304765 4.1979203 2.7988493 -1.2235656 -1.4444447 3.1185548 3.6518526 -2.1919467 -0.71650815 -1.415361 1.2991209 5.255865 -4.9052205 -1.4106985 0.7531058 -2.8859942 1.9677223 3.807552 -2.1113272 -6.448824 1.7760465 -0.441521 1.9495854 3.8182175 0.13312818 1.1822895 -3.6332562 -2.619962 -0.561943 -0.7197186 -1.1675394 4.037542 -2.6593735 5.7927117 2.8899915 -2.720069 -1.9291401 1.0740502 0.37319633 3.2455463 -0.43953726 1.4472516 -0.7701882 2.9933584 2.1349297 -2.7198348 0.30972582 3.2727578 -1.2485608 -4.280388 -1.0441195 2.1756792 -0.79101133 -3.638182 1.2607738 -0.13247919 1.1887194 2.6104093 -1.1320592 1.185605 -0.2537382 -3.3738222 -0.21674472 2.719459 -1.3091311 0.048867702 -1.0939626 -0.26838493 -3.283133 1.1087073 2.6068845 -0.3824816 0.09912134 0.68473303 -0.78688675 3.0950336 2.3773885 -1.0976683 3.1496317 0.26146322 -0.97075886 3.1313536 0.11027417 -1.7398283 1.8152974 1.4518237 -1.7649798 1.8070049 -2.5505662 -4.0850654 0.31871688 -3.810492 -0.5109489 2.4936867 0.38517404 0.086860135 -1.8322945 1.8182201 5.3538394 -0.47761816 -1.9160981 -1.1936462 0.5793154 -1.3762283 0.40101573 -0.7519797 -1.2202362 0.077301845 -1.6292292 -1.7473345 0.28529263 -0.10344598 -2.175346 1.9542601 0.053133998 -1.9146874 0.89134884 1.3534615 3.0006928 1.983608 0.20405278 -2.1408617 -0.15923649 1.1098423 -2.8136046 0.7978767 -2.5600789 -1.2262288 -2.7614093 -2.7769313 1.4722073 -3.3869886 -0.44928256 -0.3022765 0.75306326 0.19685355 1.5078826 0.9719829 -1.2234123 0.9774503 5.084984 4.6417656 -1.9161229 1.5471714 2.519512 0.7911292 -0.0020527728 -4.620369 -2.5239313 -2.211511 2.888174 2.841828 -2.6197417 2.5246937 -0.18106851 2.5795162 -0.2609294 1.5480103 0.21473141 3.7791169 -1.6898726 0.74711204 -2.533972 0.8157104 -1.4134812 2.314647 3.6669538	3-hydroxy-4-methoxybenzoic acid is a methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3. It has a role as an antibacterial agent and a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-hydroxy-4-methoxybenzoate.
16046248	-2.3306785 2.8239503 -3.5290504 -3.1648266 -0.7321519 -4.3779793 -7.764998 2.4710052 -6.075756 3.0412695 7.1655035 -4.302116 3.5148318 3.3391373 2.7811918 -1.064722 5.1491165 -0.07187057 -12.044226 4.3495197 -6.76666 -2.6775024 1.8882213 -8.378702 -1.1064616 -2.1313524 0.027679875 9.108613 -3.4260128 -6.874245 -2.6655796 -1.9414592 5.811832 7.6751094 -0.4373203 7.2607613 4.457488 1.5480824 1.6592364 1.8146414 -3.6644595 1.5368345 2.0267434 -5.65613 -3.158259 -3.7192345 10.0918665 -7.1089034 -3.6956775 3.9770393 7.5967093 1.7076561 6.45097 2.2192864 1.7728512 3.6706073 -3.882011 -4.566199 -4.889271 -0.031328097 2.4950917 -0.2394514 1.5894091 3.8960466 -2.5353765 3.2072265 2.4526954 1.8760502 -1.8493522 3.669518 0.5857374 6.046733 -3.4860349 2.6096768 -2.455206 -0.29129016 -4.277003 2.261882 7.831285 7.7484827 0.75293094 -3.5525413 0.28339845 1.8195076 -0.940738 -3.7849512 1.2384762 0.36837092 8.711551 -0.8279756 -1.3766084 -7.1413026 0.26660973 5.3867006 1.9015409 3.7109218 0.91853607 0.44776142 -6.6618886 1.3953304 -0.6027727 -1.3099408 -4.02366 -2.9376192 3.33549 -0.11614008 -2.018435 -2.307184 1.4698709 6.2998886 -5.651659 -6.694708 -6.979023 -5.1796427 2.118555 -2.170481 4.6835947 2.6566753 -1.6778228 5.108108 -1.0144165 -5.1989856 -2.522475 -3.2159896 5.065355 -4.811916 5.309873 6.7861996 1.1949786 4.938043 5.9057612 -2.0141125 -9.099327 4.841627 3.6036396 1.8069943 -3.9338045 -3.51705 4.064219 2.934131 -2.7569857 -1.4024538 1.5852604 2.4028234 10.930505 -11.351494 -4.5694833 4.8277617 -7.659149 0.91025376 7.423927 -6.9293284 -8.748579 3.217721 0.062433615 -0.81447005 3.260152 -0.16820517 -0.11541966 -6.156704 -0.59045374 -1.3720211 -6.4335003 -2.2564025 3.4184425 -3.768528 13.646324 7.338821 -5.5878434 -3.7278335 -0.45895112 0.0311407 5.842847 -0.919634 5.4952326 -6.2279034 7.3594804 0.55238324 -7.771693 -0.8467087 9.928881 -1.1986786 -4.3639145 -0.2521624 3.9878237 1.7740936 -9.287622 3.4972723 -2.546605 -0.008670688 10.47655 -0.8352484 0.39296305 -3.6867561 -2.6869602 -0.7287187 3.6666017 -3.6158254 0.44412398 -1.8882157 0.6546817 -11.302753 3.0862136 2.279535 -0.70073307 1.5674825 -0.5162512 -1.9988542 7.350133 2.0055296 -2.2514236 9.196769 3.4171686 2.1892502 7.107112 3.2356791 -5.533277 3.7539854 0.1915337 0.6217158 5.5052752 -9.67464 -6.902703 -2.9715836 -7.7144322 2.315457 6.3708453 -4.944664 2.5969112 -1.6869116 3.4617572 10.192829 1.3751342 -1.7870107 -2.2610588 1.9621793 -2.2587068 1.0802419 0.32573766 -0.1539406 2.2324786 -4.0038843 -0.027377367 1.2802534 -3.6326654 -2.3115368 6.47337 -0.36969906 -6.501019 2.8153799 1.8716536 8.091879 6.842123 -0.66698134 -7.1721582 -0.83167636 3.5129895 -1.8562785 1.7334688 -5.0862484 -0.7263722 0.6990022 -5.732412 1.9601096 -7.107707 -2.4525619 -1.4879894 2.5736194 2.3880897 3.2374766 1.1954452 -3.2400203 1.8475596 8.362869 10.265683 -9.599306 0.8406532 8.873676 -0.35144305 0.55929786 -10.674693 -7.6432476 -5.769135 6.5341554 3.0669212 -0.5677962 3.270331 -2.0634973 3.9183936 -0.08036521 4.3914266 2.5723302 6.6661897 -5.7835383 3.5743442 -3.4997625 2.2583163 6.4878497 1.5013247 1.855857	TY 52156 is an imidohydrazide resulting from the formal condensation of the hydrazide carbonyl group of N'-(p-chlorophenyl)-3,3-dimethyl-2-oxobutanehydrazide with the amino group of p-chloroaniline. A potent and selective antagonist of sphingosine-1-phosphate receptor 3 (S1PR3). It has a role as a sphingosine-1-phosphate receptor 3 antagonist. It is a member of monochlorobenzenes and an imidohydrazide.
122706275	-1.4553806 1.4734272 -0.4109503 -1.9506192 1.3961921 -3.0357642 -1.0755574 1.2925869 -1.7247604 1.132624 3.716899 -4.6530085 2.572532 7.0631647 2.1655915 -2.2476573 -2.9745839 -0.49273393 -8.742288 2.979008 -4.5341735 -3.715857 -3.6780858 -2.6000304 -3.8563066 3.3145397 -1.0972507 5.0480247 -0.77015203 -5.6989913 -1.4151248 -3.0994122 1.7261839 2.4394574 2.8836923 2.6121495 -0.26458418 4.968603 2.7374876 2.980377 -1.8993278 -2.2275817 -1.5086614 -0.34538254 -4.6322274 0.3382821 4.4535666 -1.8822333 -0.06681591 0.12572634 4.1503763 -2.108883 3.5147963 1.4797783 4.7283373 -1.9335008 1.7729517 -1.6331601 -3.0744543 -2.0485797 -1.9984959 -2.3526556 2.3035676 3.2309396 -2.748206 2.9765198 -0.0022924244 -0.077231385 0.15053037 -1.9713769 -0.35660475 3.197117 -3.4671304 -1.3438601 -1.5012631 1.942623 -4.641523 0.123132646 0.68882895 4.7951236 -0.64957035 -0.29307815 0.79319125 2.9956975 -0.16343519 -0.6685476 2.604832 0.97140515 1.9946618 0.34519753 -4.2168937 -1.0266953 1.4402273 -1.2814988 -1.5346391 2.4574573 1.5917434 0.7963669 -2.1788676 0.29815584 0.9370781 -0.3430386 -1.229507 -1.3097674 -1.6727113 -1.5041454 1.2728637 -2.5024173 1.0433705 4.316325 -2.4847906 -2.749626 -4.1985993 -1.1730454 3.3038254 2.5903459 3.3180606 1.1700796 3.383901 2.8479552 3.5076654 -1.566375 -4.271939 0.533777 1.702974 -7.2842493 7.1075134 5.923288 0.99456966 2.0887313 4.7586966 -1.8529912 -4.9641895 1.4821286 4.227325 3.4162707 0.8294986 -2.6352375 7.2965035 2.5189621 -1.1715863 1.253335 2.4261096 4.5623584 6.613629 -4.7081227 0.7634567 2.9350467 -4.413562 0.84306985 2.395752 0.15378419 -11.25165 -0.14202598 -1.8577572 0.3570416 2.4633384 2.212389 3.7277608 -2.8186526 -1.6695966 5.044909 -2.7098267 -4.580684 2.4962566 -6.582981 3.7419605 4.7853947 0.05179809 2.0370343 -0.23047277 2.3028877 2.4719849 0.86889833 2.2749531 -1.4835255 6.158998 0.7577705 -1.3363193 -3.838475 3.787829 -0.50540245 -1.7649777 -4.3417745 5.3466425 -1.5864099 -7.5534534 3.370938 -0.04383124 1.4421221 10.007793 6.0436177 -0.39848053 -4.220489 -2.0150273 -0.42118847 -1.1535699 0.37802488 1.4105078 -2.2559533 0.34023178 -3.1305294 2.5120406 0.5786753 0.50186926 2.2005796 1.137442 -1.2181599 5.000494 2.6116412 -0.20328507 3.1842227 1.0464005 2.305747 3.0149083 3.2117453 -1.8826765 4.752863 1.4181846 0.533585 1.4040425 -3.3851664 -3.128255 -1.1547942 -6.083128 -2.2733226 0.991074 -3.363619 0.34682184 -1.3207482 1.7836826 4.6332603 -1.2457746 -3.4078515 3.2851791 0.8692613 2.1571193 0.23401828 0.50690114 1.4742267 1.6196634 -1.9434953 -1.0417798 -0.98666155 1.2466516 -1.7449255 1.2854904 1.1322758 -1.6255836 -0.0132751465 1.7625455 4.4262805 2.5381925 2.9772139 -1.9970305 1.2947862 2.828347 -3.5255632 -0.5248329 -2.9736419 1.3030671 -2.6552901 -3.5033567 -0.52056557 -0.26477376 2.1988242 1.401729 -1.4740863 3.8195822 0.5462843 -1.8016369 0.7970303 3.5142317 6.1533027 5.742996 -3.7804198 3.212758 1.5978268 -1.7818396 -4.7778025 -1.6075456 -2.9984145 -3.2419446 3.338319 4.1190166 -1.5070004 1.5650921 -0.20807628 1.4067881 -1.6571609 6.4486656 2.6806307 3.1222396 -4.717433 0.85218537 -3.5521655 -2.4938974 3.617269 2.8329291 0.5701215	2-sulfenohercynine is a L-histidine derivative that is ergothioneine in which the thiol hydrogen has been replaced by a hydroxy group. It is a SO-thioperoxol, an amino-acid betaine and a L-histidine derivative. It derives from an ergothioneine.
135563661	5.656757 3.9494615 -0.6009896 -2.8599331 -5.1829386 -0.5741154 -3.9593349 -1.8992752 1.6716063 6.9597254 7.043421 -3.175255 -2.658072 10.071957 2.0249002 2.0637784 13.945054 -2.0562696 -7.149559 4.050479 -2.6845827 -8.692622 -7.3574924 1.6044979 -7.4132905 1.274432 0.00018000603 10.976121 0.38070202 -5.0409694 2.6736455 1.8064511 -3.123258 5.131928 11.592994 -2.1389465 -0.9093019 5.657362 -3.8335805 -1.4634119 -5.756365 2.5445168 11.244287 -2.5539362 -1.109871 -2.2366643 -0.12714128 -1.1627727 -2.589281 3.831757 6.144941 -4.597458 4.2412314 -0.8154388 2.3333511 9.031581 -1.5737566 8.926164 -1.8817784 0.0963106 7.392142 -5.151026 -2.7967923 13.280187 -2.3150327 -3.1273406 1.4940562 2.6147957 3.093101 -4.4620337 -4.5348153 0.9355982 -6.9502287 -0.33850628 4.231811 -2.9152253 -1.4670827 9.222982 3.9318569 4.9335685 -5.0223866 -0.5432533 0.12275315 8.618878 2.5470688 -5.263367 3.5196304 -6.0792027 10.369163 -3.3380628 2.9711127 0.11129725 -3.5456114 2.4956157 -2.7774837 4.615528 -1.0031475 2.158193 -3.5216713 -2.2378085 4.139097 -8.467228 -6.278053 1.0890523 4.8038483 5.9291744 -6.0309353 -7.6745276 -3.8523214 8.32743 -6.5114217 4.001337 3.747965 -0.81712914 5.915199 -5.965424 -1.1305652 -1.541715 5.6833124 6.273469 1.1803435 3.8351321 -1.8409734 -0.98076105 7.9426827 -10.011678 7.1680107 1.4977417 -3.3688476 7.0826035 0.12159127 0.42199147 -10.895963 3.5536032 9.037698 2.0165741 3.8091826 1.9258274 8.352411 6.237902 -4.4960527 -0.66431886 1.3057795 3.531618 0.08902587 -4.4230566 -6.9454393 6.162415 -4.869789 0.12776673 -5.7204056 0.32856596 -6.074451 4.255188 5.093767 -2.3815095 2.8101037 5.6706076 7.105399 -4.127619 -4.231753 1.7497679 -4.4582453 -1.8056536 -9.066853 0.5544474 8.440637 2.9875033 -5.384203 -3.0118399 0.21305086 5.376178 -0.70243883 0.018842667 -3.5873985 -2.6109204 -1.3833385 4.9462414 -0.9052223 2.2583299 -4.028796 3.7250576 -5.2797256 1.1488814 4.5887313 -1.298862 -5.7969503 0.88713 2.1643891 1.5597496 7.225508 4.7116137 3.5232928 -5.5071545 4.5915008 1.2758248 6.149757 -1.7384663 3.1296985 4.6085215 3.7604122 3.667106 3.7086082 6.8218884 2.7181962 2.4566727 3.8528566 -0.87446076 2.2295275 5.1737337 1.4742274 -0.8170335 -4.415965 -6.231069 2.499043 1.2855248 1.1571283 -3.9228158 0.12062457 2.523565 4.064591 -3.2611217 -1.9354976 0.060043246 -1.3883572 -6.2614703 -4.1015306 1.1042262 0.79432964 6.0303845 -1.857567 -0.958444 5.0177283 -3.1922722 1.4031265 2.989287 2.557678 -0.4269095 -3.065609 -9.462716 -3.9430516 0.25105894 -4.1328926 0.9275916 -5.9315524 -1.4822086 -0.7467393 4.226032 -3.412134 -4.915083 1.9080329 0.7922374 -1.6998277 2.9902031 2.5358758 7.107156 4.7461953 -3.8200617 0.5969146 -0.28181672 -8.354397 2.5829487 -5.7427087 -2.3846564 -4.707588 -3.4818096 2.3224394 -1.5286615 5.3091726 -1.5741286 -1.3102225 -1.6573722 -3.1219351 5.467905 4.5942326 -2.0977232 -3.029681 1.2228515 -2.9663148 -5.235267 -10.111552 -3.418995 -2.2345874 1.7853619 -1.6616294 -5.76818 -10.377126 -2.5484445 7.821045 3.7535093 2.2549675 -3.1217258 11.58271 4.23762 -3.937574 -10.111227 1.4869621 -2.6658056 -0.1728273 5.9575887	Premutilin is a tricyclic diterpenoid which is an intermediate in the biosynthetic pathway leading to the synthesis of the antibiotic, pleuromutilin. It is an organic hydroxy compound, a tricyclic diterpenoid and an alkene.
40561906	0.4220392 1.6867766 1.8586822 -3.9295967 0.3512322 -4.2578726 -0.6794366 1.3910799 -2.9275742 2.21761 2.754313 -3.5852382 0.71173424 -1.0877801 -0.49562782 -2.1944354 -0.26297662 -1.4337721 -3.2572532 2.1552715 -4.587847 -4.230953 -2.7486918 -5.144659 -1.4269145 2.9938014 2.324535 3.3795912 -2.0927129 -5.578635 -1.3480611 -3.862235 -0.82044405 4.600249 3.036944 2.1654456 -2.5679948 4.100593 0.75135064 5.8635836 -0.9889317 -1.6505615 0.8098772 1.2178143 -4.0728016 0.08499082 0.34090188 0.79716 -1.4629211 3.2047136 4.060015 0.22145897 1.927311 3.3280776 3.877989 -1.0336094 2.6487482 0.2875528 -0.9368703 -1.1197044 -0.447235 -2.9275246 2.7403877 4.30432 -1.8600299 1.8104997 1.2669692 0.68964195 -0.32901013 -0.12582755 0.34891006 1.8313752 -4.1826835 -0.11793023 -2.4906735 -0.6227044 -2.6218152 -1.3537529 -0.73954767 0.876525 -4.2055373 -1.6986334 -1.8606783 3.186278 2.3910542 -1.9951692 -0.97114897 2.36805 1.784037 0.7878929 -0.4373206 2.805038 -0.2549253 2.8893883 -1.0397346 0.6920277 0.4652702 -1.0018854 -0.4965034 0.8377304 0.78469825 1.8341019 -1.2272043 -0.98972464 -1.8558615 -1.0366886 -0.6042933 -0.48233205 -0.79015994 5.007664 -3.1903012 -1.7500776 -4.096495 0.5816119 0.01577945 -1.6093163 1.2601906 1.9844353 2.2954817 2.695714 2.4069161 0.3639321 -1.2689782 -1.087911 2.1149442 -3.628606 5.7879663 4.9321404 -0.08120363 2.0356681 5.2077947 0.25019288 -3.6561363 5.264165 1.4774811 -0.027954236 -0.6309652 -0.035446033 6.809464 0.61971915 -0.5401026 -0.6964894 0.4565155 4.264635 5.169231 -4.181646 -0.32647708 3.1198664 -2.2438366 0.93665636 -0.7333479 0.4566701 -2.8771603 0.60839725 -0.589254 -1.445839 2.143621 1.9498519 4.6795173 -2.0486238 -6.7669864 1.0908217 -2.0614572 -4.3378034 1.1684765 -3.4342296 3.9832816 3.6511817 -4.763392 1.6517001 -0.1206823 3.3270826 0.10530974 1.8033135 0.1692511 -2.1251497 5.9789753 5.0262713 -3.860499 -6.6482754 3.8234782 -0.27985644 -2.0157704 2.4572477 2.6504273 1.1576025 -3.1708357 0.27880204 1.498932 3.360437 4.0533504 4.227606 0.51127297 -2.1610541 -2.1136296 0.35045314 0.9867641 1.8367431 1.5706315 -1.349971 -3.359183 -2.128731 1.0101062 3.644952 -2.0573978 -1.4544425 2.6052775 1.6113093 2.0269685 2.0733225 -1.6861423 -0.5359373 1.0509456 -1.0911455 3.01393 2.0290809 -5.0749626 -1.2215054 1.3935305 0.5014349 -0.15094599 2.574476 -2.8857327 1.8448818 -6.862947 0.6511368 -0.3292472 1.0241947 -3.2639334 1.5873961 1.0811783 1.3771921 -4.278136 -2.5152948 1.5596551 1.3057752 3.1833484 -0.64585704 -0.50227493 0.8424133 3.0030494 1.2126617 0.81822705 -1.289506 1.355006 -2.352891 1.9836457 -0.62343985 -2.877351 1.0864115 4.015254 1.230693 -0.39874375 1.404993 -1.1779712 -0.86966753 4.6256866 -2.6426861 0.111215845 -1.6224453 2.2071307 -2.6448405 -2.4629397 -1.805563 1.3323882 1.4902787 2.2477612 0.96805173 5.418265 -1.5473113 -0.8573389 -0.81727874 4.0309763 4.5123353 3.8498201 -0.8803415 0.28778473 -0.702316 -0.8138001 -2.2047188 -2.7002003 -0.3392504 -1.4111903 1.2710057 3.9339163 1.0694214 1.2827584 -0.04834332 2.0249376 0.0984758 7.667892 0.7218521 3.007752 -2.3021846 -0.55643344 -4.074979 -0.011001781 0.5088189 3.1605816 0.99134773	N-propanoyl-L-methioninate is an N-(fatty acyl)-L-alpha-amino acid anion that is the conjugate base of N-propanoyl-L-methionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-methionine(1-). It is a conjugate base of a N-propanoyl-L-methionine.
40490649	4.663142 4.2584004 2.1211104 -6.5351586 -1.0182259 -4.959686 -3.8342552 4.786455 -6.3512774 5.0424304 7.830542 -6.0851727 3.7978234 -1.7865877 -0.91522753 -5.9864936 2.2640421 3.9693108 -8.572746 0.9854559 -3.9299922 -4.688135 -1.1214496 -10.169257 -3.3412523 5.2285604 4.0266247 8.969692 -5.04661 -6.55003 -1.6700964 -5.0442204 -1.1179479 5.3721843 7.974127 5.2348084 -1.2154332 9.014733 0.18692939 7.1043587 -0.7015741 -6.0283303 0.38097098 -1.5445049 -7.314256 2.6652477 -1.7376639 1.1914155 -2.2678342 2.3224866 6.6361437 3.5646675 4.2679315 5.6572742 2.1588984 -4.2534328 -0.065921426 -1.3747419 1.1758132 -2.5905702 0.0047717094 -6.492604 -0.51237166 8.4694195 3.154715 1.0484011 1.1718317 -0.63990563 4.9760876 -4.5737762 3.3131137 -0.2830994 -5.549043 1.8471576 -3.0163193 -0.20386468 -3.4805832 4.4652085 1.8812926 2.8979027 -4.7216434 -2.254243 -0.08333499 6.854836 1.8069904 -0.6851111 -1.6400131 1.7875829 7.5882998 -4.0627203 2.0869405 5.718912 4.8929334 0.14381322 -1.173538 -0.2525847 0.878862 -0.68216 1.4034119 3.8501358 3.9349263 1.5079639 -4.621795 -1.6683799 -6.9383526 4.9661794 0.23771895 -0.8196204 3.57033 5.870947 -3.5148382 2.560504 -8.769255 -2.859785 0.3324293 -0.03295762 -1.9738882 4.482513 4.564279 8.066491 10.360011 -0.026742905 -0.592468 -0.78441197 3.907436 -12.43625 6.510036 8.525581 -0.24210322 5.635503 8.671511 -5.8657117 -4.5029345 3.4071352 5.6078672 -2.6168864 3.1148026 0.7451811 11.983565 2.1059742 -3.1918542 1.1679738 1.0465302 5.07763 7.9063044 -13.349903 -4.1153774 7.6136646 -5.1726146 0.064751446 -0.18071812 -0.332154 -6.963684 1.6093547 -1.4689565 0.35874793 2.8240652 7.363555 11.6977215 -1.3870356 -10.565073 4.5969076 -1.8614291 -5.8947253 6.9936013 -1.2280602 3.4329367 9.195959 -4.5437093 5.0974813 1.4591582 7.952156 -1.0917093 2.9037411 -2.09293 0.6996912 10.350066 3.8891854 -6.834987 -8.201616 3.8720498 0.5852409 -5.6201606 0.7286145 5.3790107 2.7561944 -4.581649 0.8459856 1.802972 6.6859446 3.2448955 10.815359 -0.34962642 -1.3739432 -0.010136843 3.1103144 4.464366 4.2279186 4.548662 1.2555239 -3.9693627 0.07176235 2.4933267 2.739532 0.14798614 -5.73712 1.754189 -1.117902 2.4330842 -0.03905739 -3.4175124 1.1550565 5.418999 -7.242132 3.7777655 -3.367366 -4.2451468 -4.865886 5.9461308 -1.8941329 -1.9341223 7.329853 -6.0335727 4.1453905 -13.308814 3.2888854 -3.5824146 0.53493124 -4.71599 4.572531 1.2158817 2.0899131 -3.2950768 -4.2750206 1.4044529 -0.37009212 7.4014826 -2.866465 -3.5914145 -2.4731526 -1.3662555 -1.7306685 1.2776644 -2.7770526 1.4348083 2.835157 0.38891578 0.3349918 -3.5830045 6.364617 6.2401824 0.5093427 -1.2724271 1.4040475 0.90428036 -3.206948 7.2795596 -3.8584087 -5.611609 -5.683405 3.1606565 -6.1105556 -1.6330777 -3.3541272 2.2400353 2.4904754 3.5467052 -4.0646906 6.4817348 -2.8749747 -4.6188116 -2.497575 3.7503054 3.8449607 -0.9478032 8.154139 -1.2839605 -0.3240567 3.777039 -3.675908 -6.813445 3.0560238 -3.236573 -1.5597625 5.9998355 4.056104 2.0380359 -1.646142 5.5391726 5.111093 7.8208284 3.0116563 3.2025776 -0.08812094 1.7702029 -4.0032506 3.1045656 1.1007127 4.3344297 4.252833	9-oxo-ODE(1-) is a octadecanoid anion that is the conjugate base of 9-oxo-ODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an octadecanoid anion, an oxo fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 9-oxo-ODE.
25201103	0.16147353 0.56676656 1.2289922 -2.2424283 -1.4921746 -2.9602115 -0.33570004 1.2656211 -0.51441616 1.2989547 2.1222482 -2.2197206 -0.04980222 -1.1830322 -1.0735514 -1.4202893 -2.0045555 -0.38423523 -1.1989549 0.29206106 -3.703751 -2.318506 -2.5678701 -2.1665592 -0.82343715 1.1774082 0.82232493 1.3735936 -0.7078913 -1.640055 -0.20115282 -3.5162845 -0.84082615 1.4596783 2.2534456 0.63476205 -0.67344326 1.5093375 -0.111533016 2.4833548 -1.1534941 -2.3466978 -0.19735016 -0.34254137 -1.6185361 0.4501316 0.7206855 0.9021542 -1.0633907 2.3444552 3.4310486 -0.41365576 1.4610568 1.4162456 1.33218 -0.6680733 1.199059 -0.24081285 -0.9205005 0.05265154 -0.054465644 -1.3156892 0.6215248 1.3280027 -0.8437504 1.1918361 1.3471355 0.11786437 0.6629934 -0.10537968 0.27572185 2.0059052 -2.009042 -1.35921 -1.9854448 -0.5877561 -1.7751641 0.19356218 -0.5553558 1.9609014 -1.3919011 -1.0405569 -0.69494987 1.0704881 0.7721109 -2.0189514 0.5585365 1.9448743 0.971082 1.2993958 -0.3861683 0.67394716 -0.87705225 0.2140343 -2.0095994 1.2241008 0.14620902 0.5395807 -1.2902001 -0.53484446 0.93873036 -0.24059841 -1.3220041 -0.916652 -0.8788958 -0.83665067 -0.26481718 -1.045775 -0.2656682 0.6671997 -0.79419947 -1.9339685 -1.1373752 0.88426876 2.1077209 -0.2874996 1.1764501 -0.18423747 1.6125741 0.9650729 2.2324808 -0.42211193 -1.7687811 -0.5868648 -0.11686058 -2.0124667 2.9177995 2.3660457 0.21287093 -0.6404468 2.7845678 0.054784995 -1.7642602 0.8528774 0.9466678 0.62613636 0.75081915 0.1323045 3.6662662 -0.434597 -0.74451417 -0.21519446 0.1528224 2.0909326 2.1005328 -2.07167 0.5996181 1.5239236 -0.48540342 0.40353242 -0.47160912 0.6928301 -3.168564 -0.6229937 1.0885301 -0.45619646 2.3683822 0.91125846 1.2397742 0.15818779 -2.111898 0.84636116 -0.021522716 -2.5916471 0.22855288 -2.5954332 1.7081245 1.2298775 -2.4427154 1.4469603 -0.117672 2.2486804 -0.13790217 0.12516269 -0.09817512 -1.4672638 2.0899336 2.1685562 -0.9941281 -3.9019086 2.116711 0.52827084 -1.1114137 0.56240505 0.5383428 -0.70594555 -1.3429744 0.7787082 1.4086192 2.4552102 2.0012481 3.8336666 -0.51789904 -0.33631456 -2.2685375 0.11678155 0.6418422 1.21615 0.71860373 0.22704223 -2.499399 0.17516005 1.1732024 2.2382753 -0.95302796 -0.71366155 1.6014158 0.48742634 1.0091412 1.7208701 -0.6469583 -1.1736898 -0.6576271 -0.4613154 0.026279107 0.29966065 -1.5722759 -0.4458697 1.1340786 0.21023156 0.1020662 0.8120883 -1.2556521 1.0083517 -2.9255383 -0.58589447 -0.86791956 0.20461224 -2.3380919 1.5459614 -0.0978747 1.6840197 -1.3102574 -0.52465266 2.103196 -0.73746765 1.9914608 -0.62309146 0.23606774 0.92836046 0.93326473 1.0302979 0.015575916 -0.6972718 0.9182724 -1.3332305 -1.4286275 1.0347241 -2.0598056 0.18314913 1.8918699 0.9657841 -0.24993785 1.3335819 -0.18145096 -0.18219203 0.76880443 -2.5202389 1.1392488 0.44630674 1.2635899 -0.37594816 0.52697986 -0.5566569 0.46270567 1.3260236 0.6675248 0.57963395 2.2757366 -0.23257874 -0.34816945 -0.19302058 1.2032628 1.7542276 2.4882417 -0.886214 1.9152155 -0.35201722 -1.3984201 -1.0598991 -1.12201 -0.3126735 -1.9233091 -0.026766587 2.81968 -0.38831145 -0.5809322 -0.061879642 1.3896495 0.27767032 3.833216 0.76738846 1.3646394 -2.529173 -1.0503925 -2.9589128 -1.188623 -0.65141696 1.7065605 0.5480467	3-aminoisobutanoic acid zwitterion is zwitterionic form of 3-aminoisobutyric acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 3-aminoisobutyrate. It is a tautomer of a 3-aminoisobutyric acid.
441905	8.252949 7.887642 3.6486547 -2.6832476 -10.201921 -17.645914 -2.495886 -3.2183034 15.286218 14.169995 9.61267 -9.207195 -12.586651 20.776209 7.744204 0.50354534 27.037024 -8.986555 -32.079327 12.809021 -8.721285 -27.105125 -17.057451 -2.4791017 -20.051394 4.916279 1.289761 25.476673 1.0332547 -9.67543 6.7008595 1.3410833 1.3131734 16.299122 29.066998 -2.0515697 -3.4874046 12.216806 -6.9630423 -1.5800294 -19.525293 8.261157 16.75505 -4.5187826 -4.0612454 -1.0657829 2.553729 4.0993533 -4.5032887 21.725554 12.211551 -11.7471485 14.181018 -0.08599589 13.834676 17.245094 -5.5828896 20.307564 -5.486348 -2.860623 15.789911 -17.60816 -2.4377766 25.945305 -8.440281 -10.029753 8.588735 8.873484 3.2496684 -13.863316 -9.602378 4.5436883 -18.606825 3.8384042 9.84533 -8.377399 -13.7775 24.055174 6.032084 7.3604198 -10.704485 -7.051094 -3.375816 13.2663555 6.0228806 -9.733692 11.935775 -4.3972945 20.041956 -6.4843545 6.8331404 -5.0398912 -6.374515 3.0358076 -4.178402 5.07286 7.5909033 8.6246395 -5.168739 -8.181724 10.446293 -12.370594 -16.28674 1.7563353 18.196465 12.709275 -10.536265 -7.7476172 -2.234462 15.912929 -16.95023 10.879725 9.574352 -5.082694 23.922394 -14.890742 -6.1327205 1.662216 16.830254 16.045845 9.562413 7.983597 -13.935605 -6.869056 15.345248 -32.036346 22.10201 10.485432 -15.880212 18.452808 -2.5324981 4.0285816 -23.053045 15.646374 29.29577 8.994418 11.017962 1.8654222 22.57256 20.199259 -15.247719 -1.8490133 5.6371984 7.934387 18.696081 -14.3815155 -17.74118 20.373327 -15.33124 -0.17677397 0.2532892 1.5266498 -15.0259285 6.9675136 5.7379684 5.133176 18.861631 14.349955 25.00602 -9.696338 -20.188839 2.372169 -14.066855 -4.0813518 -13.412685 1.3889352 37.621323 11.901276 -18.322374 -8.29101 11.311733 19.028296 5.9831753 -1.360944 -6.816491 -2.4066439 8.909001 19.481985 -5.9716296 4.6329226 -15.021841 5.1163845 -18.679995 1.589341 5.9419413 -2.3124352 -0.5348468 -5.6599717 5.438207 -0.051902473 12.530759 9.42722 7.359522 -2.2937012 10.612718 10.282392 10.330892 -2.2367978 4.706828 7.345648 5.825301 5.5088925 10.553381 21.779083 8.588613 4.9323554 6.123421 -0.9455495 3.3991756 13.168461 5.6927524 -4.458822 -17.624874 -12.406501 -1.5218664 10.02474 1.731283 -2.7427018 5.0547566 0.23106144 5.816744 -10.854242 -5.9325633 7.737693 -3.3035889 -20.930765 -11.672442 6.922502 8.378594 10.298802 2.6177154 3.4340627 7.669211 1.6640731 -0.9842703 4.740512 13.849459 0.925181 -14.893 -18.987158 -8.756678 -0.20908125 -8.829423 3.348773 1.1864166 0.78446954 -0.98965484 2.1860344 -7.7903376 -9.649296 4.7560844 5.410007 -8.395667 7.372356 5.667254 17.653542 4.573246 -17.074316 -2.8961806 5.456961 -17.498758 0.13016413 -3.115674 0.28870407 -2.3097954 -11.882478 8.891737 1.4562641 15.286189 -2.9737206 3.0454926 -2.3070982 -4.308693 11.460529 23.077063 10.69637 -5.0602236 -2.5018308 -0.7980946 -0.4760764 -11.775097 -8.335859 -2.3468137 1.7804657 6.4023767 -16.259212 -21.967863 -6.1918726 22.226463 9.091413 10.294357 -9.959741 35.448948 2.9745164 -4.3554893 -30.46261 0.40273792 -6.095039 10.436141 9.426982	Astragaloside III is a triterpenoid saponin that is cycloastragenol with a 2-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl moiety attached at position 3 via a glycosidic linkage. It is a triterpenoid saponin and a disaccharide derivative. It derives from a cycloastragenol.
86583438	8.54433 20.627731 7.926419 -11.572019 7.85608 -25.242191 -4.7645206 19.090834 3.0516 14.846607 18.20462 -17.373276 -2.4151042 5.17983 4.3728557 -13.137195 3.4003134 2.3094833 -33.87137 10.801069 -23.988781 -19.59499 -18.827545 -23.2245 -17.393646 12.705087 4.4067373 20.456373 -11.104824 -17.098269 -0.6156113 -5.146531 2.281768 17.771873 21.727388 10.559329 0.2055215 26.87929 -2.0072136 9.066045 -15.42536 -6.266474 -3.5190182 -8.486883 -22.168806 1.3176049 6.490031 1.8744762 -4.390696 11.037259 25.122986 0.6008897 16.502693 12.816839 20.704634 -9.917905 3.9941308 -2.9129353 -8.438506 -13.178278 4.3287826 -17.060995 9.186711 18.463514 1.0613033 -1.1035407 6.67085 0.7169465 6.31953 0.26517662 0.12872618 6.017565 -20.45658 10.698489 -3.382001 1.7355632 -17.83008 10.247143 6.1105585 5.7153435 -12.0179205 -12.564091 -1.5527127 9.770849 3.8527486 -1.8563488 14.720968 10.706276 21.554192 -11.16612 -2.9007835 3.4335759 9.447393 1.9157813 -7.2226977 -0.8314842 15.54815 -1.7581121 8.215529 8.5503435 12.538339 11.7215605 -13.213056 -1.5332127 -8.088961 -0.1005667 2.535794 -0.49040204 10.834504 25.883259 -20.647253 -0.46494514 -15.241615 -3.162252 16.625465 -0.8746162 -3.1886117 1.274223 16.403294 18.283926 25.518713 -0.27549365 -29.724466 -0.72937286 12.960514 -30.175821 31.00054 20.583094 -0.8518245 22.969206 18.648859 -4.8518105 -18.387844 19.767878 27.340097 0.8343974 11.284217 1.1527402 33.234016 13.812337 -5.1835246 -4.9160333 4.854193 19.138956 32.479084 -29.629732 -7.78424 32.35775 -26.230099 3.9536772 17.700615 1.3646646 -24.774576 2.7066357 -9.056764 7.659077 21.342056 25.793383 30.119362 -9.90533 -18.41392 3.5623364 -23.570433 -14.875549 13.537851 -10.713204 29.307877 16.693157 -20.163824 3.6357572 9.441233 16.095032 9.964835 -7.4228244 -0.044459224 -7.7832885 30.221437 12.345023 -6.5240955 -13.568146 2.1124887 -0.16673821 -9.519945 -2.4126933 14.888721 2.981586 -3.2472506 -2.4988518 6.5021157 4.761081 15.821336 19.686132 -0.3398975 -2.3060257 -8.793153 5.689681 2.265414 0.90639675 0.1063047 -0.84023356 -13.855243 -11.760383 13.412123 19.976698 3.9579358 -1.5439756 3.0507057 -2.3901083 12.722673 13.320618 0.0071768463 2.2999804 2.697204 -2.3175979 -1.0732231 9.34666 -9.261203 6.923523 18.137808 -2.581639 -4.310172 -5.2827516 -11.782095 9.756199 -26.182558 -9.878104 -6.2667356 0.17749645 -2.6336892 2.3571227 -2.486207 13.658914 -9.271627 -8.483276 1.419522 1.914168 24.67333 -3.9196372 -3.602738 -2.6883605 7.1927133 -3.011303 0.17225412 -8.899095 15.073528 1.4033363 5.1779943 -7.690198 -5.3613424 3.3499851 17.206234 6.4705105 5.3755617 1.2133152 -1.5792905 6.1715455 7.8847017 -24.129852 -9.351585 -7.0867596 -0.6652645 -11.832747 -2.2442904 -5.6139035 10.380915 -4.629029 6.0693684 -0.46875042 14.125539 -8.160033 -4.011366 4.687969 15.332334 0.9106148 22.662966 11.965164 -2.9920824 -16.522306 4.4305797 0.75067616 -0.43093634 -8.449862 -10.8940325 -2.3501415 18.669487 -7.049767 0.17448984 -7.401274 11.630315 -1.050326 20.995617 2.1656227 17.354172 -5.48816 6.4973006 -20.71675 0.67253894 8.541837 9.284914 10.9867	15-hydroxypentadecanoyl-CoA(4-) is an omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 15-hydroxypentadecanoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 15-hydroxypentadecanoyl-CoA.
129285	-0.790574 1.88566 -0.6920211 -3.786026 -1.7463446 -4.2892094 0.44855165 1.1516389 -1.4993935 -0.14282775 1.5647273 -4.331178 0.25603074 -0.5331435 -0.79934525 -1.2725365 -0.61613774 -1.474578 -4.3484216 2.394858 -4.213865 -3.4614809 -0.7759698 -3.5098019 -1.6930339 -0.5177727 1.8878927 3.3822355 -1.7216829 -3.538693 1.0657088 -2.738077 -1.1616476 4.0985236 3.0130641 3.1329827 -0.8267995 2.1659973 -0.89291054 3.6020887 -0.80790454 0.03983933 -1.0644615 -1.2456089 -4.9175987 -0.9480413 0.997652 0.9342761 -0.10409659 3.844881 3.0766273 1.3119714 0.80490935 1.9242467 2.0079918 -0.2101727 1.9143022 0.6994898 -0.4765024 -2.1886275 -0.30396736 -3.1878333 3.7291121 4.0242496 -3.060617 2.12552 3.6228347 2.4170175 0.42226052 -0.081426285 -0.11729312 3.5747635 -4.8510356 -0.71803564 -2.2939236 -1.3131891 -3.1597452 0.7579685 0.74935997 3.9696128 -3.3770618 -0.85695064 -2.1817434 3.455754 2.3220081 -3.320432 -1.0748888 1.3053275 4.1249695 -0.44621018 -1.3281918 0.19015142 -0.82219845 2.8446612 -0.5725317 2.5590231 0.2634247 0.86661243 -2.247845 0.5219475 1.0012509 -0.11153707 -1.6666394 -1.2715195 -0.4166254 -1.5573285 -3.082511 -0.17486586 -1.7062023 2.3623528 -2.6336677 -3.0156338 -3.721329 0.42157623 -0.53324986 -0.88598377 1.1443217 3.3776603 0.18534832 3.110251 0.9227482 0.6675018 -1.0693722 -0.13372979 0.7055646 -3.2997203 5.5502014 5.1284456 -0.7444683 0.77543193 5.1727567 -0.06038092 -4.148785 3.1431975 1.9474833 -1.2281127 -1.4655805 0.72737575 7.0876703 0.35499588 -1.7047744 -1.0695113 -1.2036278 2.4181416 4.0332465 -5.959241 -1.3532877 2.1011765 -2.1653478 -0.29591337 -0.26894626 -1.7540178 -3.9583364 2.3415499 0.29223347 -1.2907329 2.1765206 1.7188709 3.4150743 -2.0442307 -3.9117591 0.25943542 -1.2614604 -3.3341897 -0.28054947 -2.7367744 4.89126 2.4050937 -2.6739452 -0.35046506 -1.0298344 3.666024 1.072568 1.8200803 -1.3867424 -2.180198 4.541497 4.858227 -5.2901835 -6.005718 2.6622343 -0.93145156 -2.25033 2.4215121 2.7138984 1.7290933 -2.3368213 2.0658822 1.1469461 3.80802 3.6992075 3.857529 1.1819811 -2.590197 -0.05598604 -1.2601275 2.052158 2.0503526 1.3308557 -0.41727856 -2.0971286 -0.29809353 0.98638433 3.5123963 -1.6394387 -0.56124645 2.9093347 0.98864824 1.9413728 1.7273214 1.0272737 -1.7169837 -0.8082327 -0.265548 0.7146429 1.3050082 -3.0008466 -0.5290444 1.8089564 0.51373327 -0.7164581 1.6111046 -2.441889 1.6825433 -4.666184 0.7457323 -1.4028597 2.8161852 -3.5651135 2.3634942 1.4857881 2.087778 -4.0918636 -1.9058597 2.5178218 0.49932972 1.5723829 0.020753983 -1.47313 -0.18211767 -0.47976944 2.052672 1.0028106 -0.34802726 1.6362112 -1.0850759 -0.8940792 -0.5360694 -2.8208394 -0.23313493 3.7531366 1.3324713 -0.6899204 1.2399837 -1.5305418 -0.98665756 2.860967 -0.1551756 0.7493966 0.9771095 0.81478447 -2.354117 -1.2228643 0.4369591 0.7671898 1.5684831 1.3987308 0.92844564 2.3942924 -1.7239379 -0.0489799 -1.686771 0.6409385 2.3518178 3.2273626 -0.55890375 0.21348707 0.6666074 -1.0384843 -1.3063593 -3.8281853 1.5930883 0.36746424 2.211734 3.5037038 0.25413525 -0.016996555 0.4520017 1.8831714 -0.50325257 5.4435387 -1.0583905 3.1684709 -3.960133 -2.2681828 -4.930059 -1.3333701 -0.2434947 1.5537736 1.4435475	N-isovaleryl-L-alanine is an N-acyl-L-alanine resulting from the formal condensation of carboxy group of isovaleric acid with the amino group of L-alanine. It has a role as a human blood serum metabolite. It derives from an isovaleric acid.
92138	4.431863 1.6909049 -0.908075 -2.409273 -6.3035445 0.99342406 -2.9754915 1.1759914 -1.0942497 8.736698 3.523869 -0.6315093 1.6975242 7.538909 1.3714343 0.14199524 12.074199 -2.1969614 -4.717951 1.536319 -2.8734074 -4.406699 -4.6886406 -3.4213505 -6.805292 -1.7051439 2.1804848 10.573075 -1.5940999 -1.291071 -0.11202184 2.092779 -0.7064221 4.2691646 6.515583 0.14818601 1.661446 2.9498677 -2.8042002 0.436265 -1.3210081 0.23917359 6.991755 -1.4531989 -0.13678974 -1.9704964 2.1047063 -2.5397935 -1.6944354 2.8230104 4.452825 -3.6711397 4.986525 0.4145839 3.115206 6.8109946 -0.92036605 3.9102304 -0.33159527 -0.6782128 5.2480283 -3.881471 -1.40679 9.720925 -0.35879016 -0.62952834 1.5739781 0.11556572 3.9999447 -1.6312996 -1.0189188 3.516503 -5.118117 1.4277471 2.170614 -0.9456381 -3.810593 3.9496846 3.9795158 1.5356264 -3.7450256 0.95035964 1.7685647 5.263368 1.7765248 -3.650901 2.5939498 -2.2237425 7.0283904 -1.6918383 0.100744575 1.035778 0.0010674521 3.466531 -1.5173746 2.4093664 0.7473845 1.1235989 -0.42701393 -0.2822531 3.1343062 -4.001209 -2.963745 -0.13516848 0.6898593 2.6734245 -6.063445 -2.3230264 0.7175528 6.0641384 -4.330575 -0.3572129 -1.2445214 -1.4219575 -0.25526786 -3.4930477 -1.6285837 -1.0110523 3.7081435 4.062319 0.06045388 1.5549685 0.36267155 -1.8703641 1.7998525 -6.417578 3.7886047 0.7349109 -1.8975815 5.5522833 0.542825 -1.878882 -7.425871 1.8151906 3.8856056 0.7181371 1.4899577 3.4216435 6.6268773 3.0638227 -5.929919 -1.7184999 1.2226629 4.3298473 1.9319837 -7.5147505 -3.2208154 3.5175667 -6.0624776 1.7897975 -4.3587112 -2.0096128 -5.6988044 4.20435 3.9621139 -1.8459091 -0.88202393 5.69767 4.8424587 -1.7711598 -2.1001954 3.0506587 -3.2095218 -4.0606356 -7.599663 1.979105 3.24127 4.068658 -3.0050545 -1.6217097 -0.050321147 3.4406343 -0.6005602 0.48286787 -0.03796471 -3.174715 2.8630118 5.750314 -0.47558805 2.9613507 1.9278252 1.3501884 -1.8097374 0.41264886 3.937361 -1.9821064 -5.586404 -0.14013106 1.0029329 1.2317488 4.8614917 3.182294 2.3233914 -3.565059 3.1940525 3.2247477 3.9060152 -2.4409263 2.6740303 3.420347 0.75822747 -0.0041260375 3.6748133 2.750185 -2.1395326 0.4845921 1.1968251 -1.902563 2.5554695 2.700163 1.8691537 2.1856654 -3.1288116 -2.7034543 1.7992699 1.446152 0.23042639 -2.5905578 2.5781298 2.3072724 2.958186 0.23663202 -1.8446774 0.9386194 -4.6420155 -2.6727297 -1.8545918 1.8104421 0.60016453 2.622723 -0.026914127 0.43410438 4.253194 -3.0189304 2.3493202 2.6348953 2.0164096 -0.58622426 -0.7660022 -6.290966 -0.3851133 1.5637121 0.4320733 -1.9109076 -3.4255729 1.0702451 -0.6511909 1.5578661 -2.1640058 -1.1886735 1.2167513 4.343703 1.0908773 1.123186 0.48052964 2.6564102 3.031506 -3.9537966 0.8051479 0.88280225 -3.6409268 2.8484263 -4.3994803 -3.8001847 -5.3016577 -0.9848509 2.0191877 -0.6587588 3.3211968 -0.05804442 -3.320122 -1.2333397 -0.7434668 4.241403 2.8194175 -4.5130415 -2.299579 3.1123822 -1.1062893 -3.829269 -9.601362 -1.2267418 -5.1473446 0.09161306 -0.7510017 -5.253728 -6.907778 -2.752583 5.606547 3.4020112 3.2814462 -0.14822142 8.862004 1.5817707 -2.9641912 -7.0697656 1.5234787 2.5089378 0.81209445 2.6559737	Elemol is a sesquiterpenoid that is isopropanol which is substituted at position 2 by a (3S,4S)-3-isopropenyl-4-methyl-4-vinylcyclohexyl group. It has a role as a fragrance and a plant metabolite. It is a sesquiterpenoid, a tertiary alcohol and an olefinic compound.
76739	0.29709908 4.880009 -0.6415663 -4.638645 -3.5976467 -6.9373016 -6.141044 3.5820332 -4.68925 6.8069973 6.708381 -4.616081 4.6229753 7.3444004 2.7237043 -1.6307344 6.9050474 -1.6923935 -9.758759 3.8266382 -5.6397696 -3.9142294 -2.132093 -11.468435 -4.580952 -4.8323455 2.029325 13.908285 -4.321031 -3.6317031 -1.2434961 -0.55426776 2.5099173 5.1933403 1.6255647 4.3915315 3.539716 4.497435 0.68249285 1.6546428 -1.1753154 5.246555 3.2703972 -4.827068 -1.629771 -5.6982384 7.394709 -4.3801875 -0.09857182 3.93344 10.203286 -0.5634892 5.4065776 2.6904893 2.387629 1.5464338 -2.882567 -4.0169764 -3.028553 -0.6224649 -0.47799632 -1.1862075 -1.9006051 6.455401 -1.8959614 4.868957 1.2928203 -3.4496753 3.5471995 3.6181545 1.9511173 6.4542766 -5.8059826 4.6340556 -2.5453937 -1.329111 -11.237518 5.031226 6.9329643 5.3723626 -2.0116358 -2.9136486 1.3670387 1.6067187 1.4341153 -4.512047 1.6651213 -1.2549177 9.353184 -0.63429546 -3.0883596 -4.734782 1.3603749 6.5558205 0.7361239 -0.2068015 5.247428 -2.1522598 -3.7603385 -0.22730768 1.5945724 -3.0680203 -5.268451 -3.3217626 -0.59664375 2.1216583 -3.9682002 -5.464718 2.9141755 7.0705075 -3.0323572 -6.683772 -8.367958 -2.0216126 1.677364 -3.3057668 3.3156514 2.1433952 2.2267025 5.0588017 -0.4878144 -1.4510708 -1.0242324 -3.7667432 5.0934525 -9.211598 7.004554 6.7878995 0.12034744 4.196362 5.5214424 -1.3111906 -11.682506 4.631217 5.3125668 4.1931877 -4.4400697 -0.6209487 6.4027996 4.148778 -6.102311 -1.7763605 -0.69506437 6.1583123 12.268403 -14.132686 -1.2071966 2.3006139 -8.812222 4.009443 4.5055356 -5.213039 -11.995699 4.6999946 2.5661874 -0.012435496 1.2140745 4.359065 5.3961 -6.615007 -4.0770473 2.230564 -2.9417338 -6.846743 0.53865147 -1.6855042 10.411638 8.775292 -7.2118897 -2.472579 0.6965558 3.3363261 4.06532 1.3546249 3.4593363 -6.150566 8.260408 3.6020517 -5.4875674 -0.4139582 9.583226 -0.4834386 -5.7415304 -0.87728447 4.548637 -1.0716586 -12.427624 2.3047419 -1.163733 0.74129796 8.573269 0.39965254 2.3553398 -3.6665442 -2.3134263 -1.3729949 6.3962607 -0.63429785 0.9136543 2.078712 -2.6346922 -8.927528 2.8844604 3.542857 -2.1024556 0.08443931 0.9138047 -1.2184169 8.134211 4.3746514 -1.2259544 5.993992 0.38006765 -0.2844917 5.2242546 4.1727676 -4.800617 2.2163725 4.9366174 -0.09402749 3.9279246 -2.755136 -9.049489 -0.9182958 -11.13273 2.5703905 4.9395823 1.5640341 0.23107633 0.7628153 3.1175385 10.37958 1.5913529 -6.3463693 -0.9001515 2.8672626 -0.5242313 -1.4958771 -1.5948622 -2.7292056 2.24264 0.66207945 1.4133708 -3.6304693 -2.797637 -2.4268622 2.8364873 0.27078444 -6.137959 2.3433745 0.432708 8.811852 4.553744 -1.1273203 -5.0612545 0.6315615 2.8571136 -5.6548557 1.636103 -2.9823518 -2.1229076 -1.8701475 -5.9177866 -3.5320265 -8.169852 0.8806198 -1.3236698 1.8884299 1.9236306 1.9227636 -0.9076263 -3.1555176 1.8528403 9.207052 8.965249 -8.852854 -0.21101126 5.760291 0.97651625 -0.785721 -14.05408 -6.7043896 -9.390257 4.534025 1.2150917 -3.6290226 2.90957 -3.5784125 5.758877 1.7343618 5.8751783 3.596951 9.938487 -2.6656363 0.65418637 -7.565565 1.877318 3.311687 1.2815071 5.166891	Bisphenol A dimethacrylate is a bisphenol that is bisphenol A condensed with two molecules of methacrylic acid. It has a role as a metabolite. It is a bisphenol and an enoate ester. It derives from a bisphenol A and a methacrylic acid.
8769	-0.41499978 1.7634228 1.8812044 -1.3613297 1.2161705 -0.37152576 -0.93512034 0.84182775 -3.2475812 3.9703498 1.6933078 -2.8444343 -0.5574596 0.25259304 0.44782227 -2.2091622 1.2167895 -0.8623059 -3.4495807 1.847034 -2.2731948 -2.2321508 -2.0062869 -4.6617713 -0.9624455 3.3586533 0.25773412 2.4261494 -0.37861508 -3.8207357 0.6193843 -0.9332881 -2.4432936 3.0731099 3.157493 1.2210159 -2.3375537 5.845275 -0.41988024 0.53537464 -1.5550828 -2.8094838 -1.0111519 -1.3017151 -1.4083338 2.2621105 0.3892959 0.36623174 0.30790347 3.330463 0.7746882 -0.809273 1.2884755 1.5492758 0.5155567 -1.5765787 1.8604016 -0.39762017 -0.72136194 -1.8891429 -2.0269184 -1.3069832 2.1772623 3.1462326 1.0540532 -0.12822393 0.4481101 -1.5162351 -0.89788336 -0.14905834 -0.5587521 -0.7980691 -2.07496 1.6515136 -1.5131292 -0.63941044 1.1015418 2.7800953 2.1050277 -0.67373514 -0.89173836 -0.22609107 -1.2444432 0.5136763 1.2028825 0.5490242 2.3780308 2.2696154 4.036323 -0.24970512 0.11373244 2.206275 0.12669113 -0.88857543 -0.57908595 0.41009542 -0.07819427 0.47537357 2.6383553 2.16721 0.6624187 0.112406656 -2.0399904 0.35480624 -2.000636 1.6138083 1.8450956 1.7551064 0.23363844 2.9745555 -3.1795256 0.33458963 -3.7833505 -2.9423337 1.5748918 -0.9426137 -1.1645042 3.2408643 -0.89537716 3.7839355 3.3906155 1.3932219 -2.8239894 0.050504837 1.3903672 -4.307866 3.8580198 2.0849018 -0.275799 3.1503856 4.3101854 -2.341479 -3.759766 3.4253676 3.5729642 1.5886717 0.91916525 -0.25592065 5.6597557 0.90080285 -4.782343 1.5644517 0.07968524 0.3420259 2.098635 -3.354663 -1.2060273 2.9408257 -2.4420931 2.419236 1.869483 -1.1525538 -2.4754848 1.7127855 -1.6552273 -0.091188565 3.3612258 1.7563187 5.1011143 -0.76746976 -3.4512355 -0.43635154 -3.4785337 -1.6645004 2.6875286 0.6605894 3.8099575 3.2808685 -1.7976823 3.0339491 2.5031774 2.244504 1.5418326 0.881448 -1.0205742 -1.6222465 4.86562 3.6918387 -5.5808334 -3.1011744 -0.06378472 -0.10454205 -3.4756143 0.7746006 1.3357494 0.06295341 0.14201263 2.460241 0.013040875 0.4174648 1.5799329 2.9316463 -1.393613 3.021989 0.89623463 0.8151905 0.6551608 1.1753836 0.48134238 1.2880391 -0.04274887 -1.8967379 1.1190538 2.4073431 1.1055093 -1.8839922 0.15596807 0.83325493 -1.4475849 1.3842747 -1.091576 2.1197007 2.66866 -2.2853627 1.0684488 -0.086561814 -2.7895029 1.0538292 2.003297 -1.4671767 -1.5288209 -0.034141336 -1.2499487 3.0897326 -3.828666 -1.2415185 -0.35503292 1.6045207 1.1842214 -1.2537845 0.6948916 0.4021107 -1.4452317 -0.9653123 0.5052718 1.6060586 0.86232334 -0.25781557 -0.7413737 1.0866637 -0.028032046 0.13307655 0.98445994 -0.55893004 1.3398894 -0.074884124 1.5776596 -0.6174197 -1.806567 1.8629586 3.0198064 -0.53763723 1.6580753 1.4179143 0.5515268 -2.8214684 1.5852537 -2.7029912 -1.5494986 -1.4003335 1.3435838 -1.6406326 -0.48687577 -0.7154654 2.974178 1.7015417 3.4121952 -0.59554535 3.1681108 0.325221 -0.5821008 -0.334404 2.104969 0.14909862 4.942659 2.4116774 -1.6559626 -1.5288942 1.8644934 -1.2322925 -2.3706496 -1.2135793 -0.7923606 -0.95094895 3.4495983 -0.044405937 2.0081613 -1.0189092 1.7894231 1.7133989 0.92083937 0.99136555 2.6340454 -0.75637484 1.8534648 -4.7249823 1.4619186 2.0513644 2.7398202 1.9572911	N-ethyldiethanolamine is a aminodiol that is diethanolamine in which the amino hydrogen has been replaced by an ethyl group. It is a metabolite of nitrogen mustards. It has a role as a human urinary metabolite, a human xenobiotic metabolite and a rat metabolite. It is an aminodiol, a tertiary amino compound and a primary alcohol. It derives from an ethanolamine.
42607466	4.1253633 8.424609 1.6396344 -5.7150493 5.4285116 -6.225543 -2.5765796 7.4308343 -3.5273347 3.9737709 6.6870317 -8.446837 -0.6547892 -1.9097539 -2.2593079 -3.239522 -1.4499941 5.2852125 -12.877052 1.5218475 -7.845044 -5.329496 -2.596515 -13.548912 -5.0921974 7.4949827 -0.7642046 9.876997 -6.88231 -5.8667297 1.2428578 -3.3989327 -1.6698279 7.187162 8.809153 5.7124195 -4.7245746 16.41657 -3.956553 4.052641 -4.0011225 -7.5883703 -2.8459227 -4.1509466 -11.86098 0.098983 -1.073804 3.0715177 0.22423427 7.1070795 8.249522 2.833502 6.005881 5.0961976 5.905407 -8.551126 2.4600115 -1.6089749 -1.659411 -6.730619 -2.1126444 -11.273067 5.564265 14.711176 5.8608418 0.14704391 0.6043021 -3.6311688 4.4720984 0.6308174 -0.056798287 0.1627093 -6.8963914 7.467738 -2.529864 2.479726 -3.3042545 8.285737 2.059211 3.1523774 -7.7322583 -2.3943276 0.6055991 5.8158007 0.7888604 -1.3883921 6.6069064 5.4834805 16.488409 -6.1363974 0.50603545 5.762118 5.3194685 -2.2294784 -1.7496502 -0.5270824 3.758842 -2.7303731 8.204817 9.090122 8.111433 7.1695943 -5.6820054 -1.8458635 -8.408882 3.4462714 3.5465207 0.8392986 3.8427725 12.28627 -7.2887707 3.7449958 -9.977855 -0.6196292 4.917897 -1.1876798 -3.1627102 2.3787262 6.577145 9.508241 12.868353 4.5249977 -13.181779 -0.21131632 4.409199 -16.885609 11.297086 12.094529 0.75047266 9.043577 13.23174 -7.1837077 -5.6513047 8.107633 10.288852 -2.1270504 5.192739 3.8749244 16.17775 1.4689254 -7.2627063 0.6365607 -0.5685404 5.7125616 14.497997 -16.615444 -5.234524 16.67551 -11.866085 3.0974708 6.686606 2.1195865 -7.5445476 2.5473237 -7.1906867 6.61101 9.6893015 14.634993 16.735088 -1.9504142 -10.746286 0.7396093 -10.394584 -7.330141 9.880994 -0.3699895 10.237987 8.523613 -6.5558605 7.7175717 7.0955806 10.679426 0.8350995 -2.491512 -3.3393207 -2.6532598 17.78198 6.001134 -11.224238 -14.128947 -0.061412618 1.5533011 -5.5355725 -0.37108323 9.108023 5.9040284 0.8181821 0.067759044 6.007502 7.629097 3.7836967 14.373367 -2.8365967 -0.92398244 -1.5439742 2.5980768 0.09044932 6.4171476 2.922522 1.2272857 -9.980874 -2.557536 5.2895875 5.7562823 4.257651 -6.109918 -1.0150284 0.03323941 -0.66350764 3.1158984 -4.237465 -2.4628277 3.6786637 -9.000638 -2.1105452 1.1971867 -7.1190457 0.63537544 10.82798 -3.3844945 -4.1240816 4.1659656 -4.3346386 5.7570276 -20.02217 -1.2027029 -6.815627 0.28823188 -5.308773 6.551776 -0.01376925 4.493748 -6.340862 -4.649708 0.48549336 0.51678944 14.072412 0.40204462 -5.2270684 0.49160653 1.2482027 -1.9652299 4.686518 -3.9003835 7.730317 2.5413225 1.9315993 -3.5076087 -2.112005 7.7531495 5.9220667 -0.34739646 1.2164106 1.5420792 0.75744975 -2.1906333 4.652716 -12.872737 -6.4156404 -3.0998554 2.3715415 -5.6718583 0.035331145 -5.920064 10.226347 -2.0864213 1.8965617 -6.442349 7.3113527 -4.694852 -4.7969995 -1.6416425 2.7986763 -2.4669552 5.9397316 14.327911 -4.909848 -10.322104 7.2570987 -1.8797301 -1.7108783 -5.1761265 -5.4543924 -3.6601737 11.420577 0.23350471 2.7065299 -1.1173629 6.58529 3.6069987 7.788162 0.7242656 8.298399 -2.2389886 5.9627705 -9.234849 1.8312098 1.2910213 4.1972375 7.403301	1-hexadecyl-sn-glycero-3-phosphoethanolamine is a 1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl group at C-1 is specified as hexadecyl. It is a tautomer of a 1-hexadecyl-sn-glycero-3-phosphoethanolamine zwitterion.
446200	-1.0868688 20.76697 -0.8812238 3.4857886 4.664525 -32.981956 -1.1890727 13.285212 20.58695 2.7694612 6.543171 -15.761337 -7.538915 26.609888 2.9797883 -5.7696214 8.576519 -1.7583137 -41.195393 20.91092 -15.577296 -17.788668 -19.819271 -9.604238 -13.860545 -1.8067179 -2.2506032 14.014973 -3.70058 -15.068727 -0.46853983 -1.4675812 8.693602 11.886469 24.764444 3.844683 3.7037404 12.112951 -0.8589023 -5.7400146 -9.605703 10.133867 -2.4284356 -6.696517 -14.256647 -0.9536245 5.016121 6.1306915 0.713001 13.981739 20.53428 -4.546891 9.305412 9.1563425 14.554735 -8.368 -6.7513213 -5.8263655 -13.030171 -4.503358 2.1432858 -4.8011966 6.5501056 10.504003 -11.10151 3.4698186 3.258996 10.039112 6.0638814 -5.915596 5.073822 7.7335095 -14.662344 8.658569 -2.4135137 -3.7516177 -22.773495 19.57915 4.8003616 10.053273 -7.1523676 -17.024103 2.4349325 5.9891267 -2.6364915 -3.134431 18.324211 9.498843 13.848613 -13.352322 -3.9713943 -6.0041533 5.906687 4.736453 -7.7364573 -2.619497 12.777209 -2.5426588 0.071171 -3.5361147 3.6386552 4.501012 -24.519457 -2.7190795 14.0423565 -0.15118624 8.568601 -3.4832177 1.9587306 16.968576 -13.500635 -5.1085544 -2.916854 -3.7933397 23.298153 -7.98875 -0.9835365 -1.3011326 18.588364 14.24543 17.464613 -1.5603024 -30.713263 -7.3802323 15.789894 -25.031588 31.30213 15.146942 -4.1731544 20.637386 8.692302 5.207212 -22.588154 22.94792 40.16369 5.686014 14.860684 0.8521259 21.785076 27.042404 0.70765316 -5.626898 8.303883 11.8048725 38.50547 -6.9721994 -7.275714 29.915995 -20.200079 1.7710029 21.839005 3.0869112 -33.51902 -1.2367257 -3.2430332 8.903312 28.415005 15.176649 22.673641 -13.68714 -17.076662 -0.10819103 -29.29181 -6.058551 8.588343 -15.388764 46.42838 10.895022 -18.02548 -5.7800417 10.291274 8.397865 18.06802 -10.55539 1.3471708 -5.3744926 22.078047 8.41103 5.2809305 10.312838 -6.517927 0.86907625 -12.552864 -3.3214943 12.111359 -10.326072 -0.7473321 -8.153929 2.5973551 -11.261458 20.18629 5.0799074 6.183365 0.925346 -6.26623 13.3464775 5.175974 -6.7489157 -8.086909 -0.3250221 -4.3757668 -13.4709 10.161417 18.287115 13.458875 8.977472 2.9166887 -10.2977295 8.865256 13.804261 8.3347225 2.0930474 -7.0707507 6.741091 -1.6076735 11.689168 -0.84386486 7.9171295 5.489146 -10.543522 -6.690568 -22.02283 -8.435178 4.294021 -11.961265 -16.199707 -11.088028 -5.569961 6.1623306 -8.370125 2.08407 10.855544 3.1957762 5.941281 -10.914257 -4.3208566 17.974768 0.26049387 -11.209864 -7.6884522 3.203372 -13.023198 -11.590562 -3.2075062 11.557102 -3.0253954 6.533105 -9.261442 -4.8667045 -2.7800355 14.553338 10.873233 1.0675333 4.127676 2.4572406 15.759136 -0.89541584 -25.798344 -10.436552 1.7891206 -9.179567 -6.563018 -5.795595 3.396195 -2.7483351 -8.112591 5.958535 3.5810304 5.256322 -1.0951691 5.959448 4.0516577 5.345786 -2.4341574 25.704647 15.739979 4.65888 -11.958395 2.0144284 5.650641 0.36817095 -14.598956 -9.05028 3.113781 12.23593 -16.82994 -7.024973 -11.818537 15.458379 1.2234713 1.4522563 -8.768666 29.091 -8.711904 4.851588 -15.360647 -7.2253895 -3.7693436 5.397759 8.947564	Poly(uridylic acid) is a polynucleotide comprised of uridine units connected via 3'->5' phosphodiester linkages. It contains an UMP 3'-end residue, an UMP 5'-end residue and a uridine 5'-monophosphate residue.
86289823	0.8786221 4.3631783 0.4057439 -6.0871916 0.17053428 -10.016755 -0.79326737 4.417971 -0.15883577 3.2025292 2.2661521 -8.855793 -3.880013 2.1172779 -0.28660494 -1.143838 0.6687709 -0.09210418 -15.721657 4.753168 -8.079761 -9.749607 -3.1836221 -10.904582 -5.467525 5.423722 1.2170532 10.418005 -3.1146894 -5.6501417 2.1913404 -4.0888023 -0.72880423 7.9321547 11.650516 5.0115237 -5.4479785 12.456171 -3.7831838 4.885611 -6.474453 -3.6571915 -0.63801944 -1.3609488 -8.383013 -1.3254288 -1.3954755 3.4160242 0.50912404 11.826429 6.816187 0.54279304 6.761666 2.7162907 7.5442657 -4.007633 1.5005041 3.48343 -0.51265234 -2.8931475 -0.35859025 -10.410541 3.1400545 12.538814 0.7958441 -0.39960954 2.3451774 1.6918488 2.2264814 -4.6345625 -0.08339819 2.6206791 -8.33219 6.4072185 -1.7823246 -1.8677028 -6.5227833 8.521089 1.7879391 4.4497237 -10.625315 -3.4860713 -0.7006478 6.2538404 4.3413544 -4.9034348 4.7378454 2.6232684 12.257016 -4.729317 -0.262404 3.2645752 3.0903695 0.22672248 -0.7031359 -0.12612617 1.1861042 -0.35788888 2.9013474 2.4354055 6.922027 1.7324436 -7.3964047 -3.1798465 -1.278832 4.928588 -3.1580505 1.4332374 0.39942667 8.424346 -6.9551744 2.776868 -4.604997 -0.9164332 5.7549267 -5.131662 -1.3873043 5.6140404 6.9729214 8.313239 9.263842 4.1235185 -8.741045 -1.6514494 2.8677166 -15.559588 11.049127 10.679453 -6.720599 4.334461 8.420463 -3.173258 -9.253055 7.7629166 11.03378 -1.5602897 3.6555378 2.5848825 14.999881 3.4843426 -8.048598 -0.057581045 -0.49911878 5.534849 13.593356 -12.4777775 -6.275851 12.3876705 -9.592661 2.0156105 4.6240253 0.7707168 -9.56195 3.8109915 -3.2376795 3.9136877 11.041875 10.5446615 14.858465 -2.9390836 -13.219653 1.4492574 -6.3988957 -6.022037 3.7810771 -0.9588418 13.904534 9.504552 -6.471601 4.024988 4.163719 10.328973 1.3303232 0.5179757 -2.9323275 -1.4521365 13.955542 8.43982 -10.147939 -10.549018 -0.5375949 0.39035517 -7.784486 1.9690251 6.3929095 2.9506898 -2.3830948 -1.827901 5.3148623 7.291115 5.7570157 11.735405 -1.1462607 -0.7305472 0.011660587 3.3708534 2.0194063 5.2171416 4.940307 2.1109657 -4.4347525 0.6377138 4.7885127 7.5362954 3.6227922 -5.2119803 0.3073326 -0.80380625 0.85406125 3.1725304 0.3421654 -1.7807324 -1.3631248 -7.0105495 -1.7251759 2.0707388 -4.762596 -1.7572076 6.348333 -4.5967426 -3.1747663 3.4918406 -3.3579292 6.5607467 -14.580522 -1.4255171 -7.7394266 3.150339 -3.995129 6.7935476 1.587404 2.478695 -3.344771 -2.74916 0.83293504 -0.019804364 11.661614 0.6645882 -7.165912 -2.632813 -2.698158 -1.707244 1.3060093 -1.3829695 6.784933 2.8041472 0.4606161 -3.3032942 -4.948921 1.1941782 7.31521 1.0024135 -3.2271469 4.276732 1.7467417 0.4615093 6.224435 -9.13996 -5.396085 0.7308674 -2.1772234 -5.3114057 -0.04291838 -2.3721168 4.2317677 0.29918367 3.6404028 -4.557338 8.151762 -2.7161493 -3.0337093 -2.9773054 0.77583385 0.9137587 7.487913 10.218862 -2.992031 -5.9123573 4.1688523 -2.1602511 -5.023886 -2.1277323 0.49695882 -0.26641 7.676792 -1.7669175 -2.623077 -1.9906564 8.392856 3.0966928 6.0585046 -1.9629451 11.180099 -4.0087066 0.4962724 -13.902236 2.1734698 -1.5832322 4.918393 5.789145	Bhas#28 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#28 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#28 and a (3R,15R)-3,15-dihydroxypalmitic acid. It is a conjugate acid of a bhas#28(1-).
5283146	2.0340953 7.6362004 1.4288328 -5.110257 -2.8918264 -5.9671774 -5.4490232 2.8089712 -8.245497 6.4508247 9.63864 -7.8843513 3.1461968 1.8876524 1.1634908 -3.0741174 3.0382035 4.2890444 -12.225142 2.4809763 -3.5421062 -3.674024 0.12443491 -10.07753 -4.903693 6.278254 2.4986126 10.374151 -5.496049 -7.6006727 -0.20620906 -5.748755 -3.133563 5.7611628 10.933349 7.654935 -1.5534575 9.551845 -2.1111302 6.3652587 -0.16066155 -7.4004607 -1.5917803 -1.9893192 -9.033627 2.7576525 -0.3831979 3.024161 -2.6194558 5.71145 7.653715 5.0118012 6.8645935 6.50266 3.299458 -4.764043 0.344349 1.4256581 0.17753324 -4.839523 0.08451572 -10.424904 1.098802 12.060605 2.1442845 0.3431331 2.9332125 -0.4971391 3.2268562 -6.654745 3.989237 0.5008538 -5.211634 2.2301786 -1.7425612 2.7729619 -3.341944 7.54433 3.9518542 1.8390672 -4.7155476 -0.93870956 2.7805045 9.3119135 2.6985495 -2.7717912 0.5868172 1.2421272 11.1186495 -6.641144 2.0941606 1.8206027 7.0187397 -1.6205795 -0.19720244 2.0050457 -0.4211845 0.9649482 0.9226005 3.3926873 4.5903645 1.2402556 -6.404789 -3.1883762 -5.864807 3.4264321 -2.081113 3.0395446 3.5469844 6.441353 -4.59672 0.09020954 -11.004105 -4.8115673 -0.37092 0.8038998 -6.43888 6.923854 5.9885855 9.492489 10.893096 2.3276901 -0.053948715 1.0568197 6.652781 -14.606967 8.246194 13.297013 -5.038729 8.515588 10.140776 -4.9143753 -4.98884 2.459788 8.360527 -4.8113036 1.8787591 0.76216274 13.571459 2.4345446 -4.0752916 0.098037064 2.1706712 5.6188045 9.406614 -15.19001 -3.5252185 8.295774 -7.445547 0.069033705 -0.9345401 -2.1100607 -11.661444 3.319022 -1.1049052 1.8938845 2.2540495 9.218148 14.044903 -2.968023 -10.959311 5.063347 -1.6011182 -6.099876 7.486381 1.134189 4.744584 7.7708077 -2.9280107 6.682591 0.84046006 8.900936 0.09416839 1.691442 -2.0941572 2.5357385 13.010567 5.599149 -7.4232287 -7.8108177 0.16442323 1.0412529 -6.492494 1.6893592 7.8919168 2.6776736 -3.2769287 -1.3300501 5.2331343 7.3829184 2.6362922 11.135689 0.31607968 -3.1544652 3.2239344 5.4296474 5.3686333 4.6969576 4.542242 1.2824944 -1.086926 2.5343678 3.2296245 0.35222614 4.0605316 -4.817295 -0.08762793 -3.7296302 3.104984 -1.6996675 -0.7884002 1.9154829 6.1632624 -7.5672603 3.5817206 -1.949796 -1.7577434 -5.176424 7.6261506 -4.688573 -3.5251367 8.044568 -4.6148233 5.0886164 -15.624364 3.8016083 -7.375272 0.54282343 -5.774085 6.373197 4.14107 1.5366898 -1.942714 -4.2180347 3.7837095 -1.6859505 9.382106 -2.1238885 -7.8268657 -5.617222 -2.5049667 -1.8911823 1.9921379 -2.7863946 3.120967 3.8036995 -2.4911761 -1.1516775 -4.654783 9.97476 9.066215 1.47681 -1.0656273 4.288029 2.8943102 -5.199096 9.115795 -3.5361307 -8.103635 -3.9128976 4.7557526 -5.473432 -3.382876 -3.913727 1.9679193 2.987002 6.4817834 -4.3880844 8.574148 -3.941799 -3.5022151 -2.0303714 -1.6222146 1.8812858 1.3531846 12.353393 -2.4892163 -0.7503269 6.340437 -4.233532 -6.9686003 5.6009097 -2.02635 1.164303 8.925238 5.723788 -0.17576002 -2.8857782 8.546165 7.0023327 6.0642457 0.66386366 6.8895226 -3.8075335 2.5335336 -3.8031301 1.6110976 1.6382617 2.4259315 3.1903837	(5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid is a DHET obtained by formal dihydroxylation across the 11,12-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate.
46878403	-1.3669746 3.461018 -1.2255867 -2.0867455 0.24830021 -6.5569067 -5.939696 0.010172725 -2.8882442 2.1435819 7.0794735 -7.4683485 1.8178557 9.84084 5.801024 1.7532003 4.917446 1.915266 -6.404669 5.47701 -3.9092774 -2.270003 -0.69273865 -7.923766 1.0691739 1.6832585 -1.3850862 9.537532 -2.1201186 -0.5350783 1.1282927 -1.8141769 4.39941 3.5649893 0.5026066 1.7046499 0.8871326 1.6108991 -0.10874391 -1.0704299 -3.715272 1.1343997 1.9764395 -5.056171 3.2272935 -5.118142 6.904774 -5.0609565 0.9414551 4.7938848 4.75603 -1.9711939 2.4245744 2.9198542 -1.1926938 2.4337082 -4.6164956 -1.8467152 -3.5125074 -0.001757741 -4.4193215 -0.9478811 -4.2592673 3.6899996 1.6802979 -2.9229772 -0.72714466 0.572783 -0.64537114 2.751799 1.5247555 2.2085834 -0.5672029 0.31086788 -0.9238093 -4.5161147 -6.2801642 8.648331 7.58043 5.594319 1.80233 -4.0304995 -0.43301657 0.86570376 0.8387424 -2.8406725 -0.20434818 -3.8487952 10.895336 -4.0068636 -0.37595147 -5.315179 -1.3409768 0.26605794 0.98462665 1.8369491 -0.17262596 0.29525608 -4.7446103 -1.1345357 1.7523361 -8.043782 -7.870506 -2.651657 5.957311 2.1403344 -1.5228734 -6.37724 0.9873957 3.1837015 -3.3012326 -2.7363818 -2.6354365 -1.1671144 7.761851 -5.8858275 3.1194122 -0.6693391 2.0823646 4.961763 2.655604 0.6712682 -4.523201 -1.6186931 9.185726 -8.396091 5.7373357 5.183052 -2.650816 2.2168005 2.661859 1.067146 -8.213852 0.70483035 8.381221 5.8551908 -0.022913098 -1.8978181 4.070112 5.172768 -4.597065 -1.2380977 0.05418974 4.027839 6.7838597 -6.5253553 -1.6745951 0.86154526 -5.539799 3.6239927 5.7381725 -2.808136 -11.208459 0.68061864 -2.884004 2.1290336 6.1844287 0.1446654 0.6536065 -6.639613 -4.153087 -0.22783916 -3.742609 -2.3963182 4.8870726 -3.2620962 9.219309 3.936386 -2.2957683 -4.049963 -1.3586324 -0.096102834 5.837011 -1.4148914 1.8798819 -2.8705592 1.3364198 2.9388323 -5.6605067 2.939683 4.9654226 -0.39968318 -6.7118864 -2.9444492 5.3016434 -3.3094552 -4.495674 2.3240051 -1.4405687 2.4619348 5.041718 -1.7106068 1.643641 -0.56364095 -6.1539235 0.4047047 3.9110715 -2.059989 0.47468853 -0.59316015 3.419633 -6.9609427 3.82419 2.730677 0.3908107 -0.546732 -1.3506006 -0.18925893 2.1900868 3.8212202 -1.6495118 5.055633 1.3319398 -1.2796084 4.892003 1.4184679 -2.18278 1.4156458 -1.2366036 -2.457341 5.956078 -8.575085 -5.7139916 -1.314254 -6.3476787 -2.2408636 6.688763 -2.5252595 -1.0977534 -4.232843 2.7696757 7.414164 2.0308526 -2.8029144 -2.110988 1.9817472 -1.9487759 1.7437712 0.039390862 -0.7540498 0.51041603 -5.7408037 -3.8566487 1.170873 -0.95202196 -3.0715487 3.2527606 0.97864926 -2.607799 1.6478747 1.3686054 7.0540757 3.306319 0.7230164 -3.6530485 -0.11265083 3.4993534 -6.8519025 1.1250583 -4.804038 -2.8046374 -3.877225 -5.260918 2.351388 -9.4446945 -1.7233714 -1.9085672 1.2916118 1.8260723 4.697097 1.5565722 -3.0685835 -0.24701615 9.926316 9.050466 -5.5112834 3.52785 4.5039783 -0.9582873 -1.5611885 -9.5571785 -7.642388 -7.2961235 4.820821 5.736542 -5.7016068 3.0774863 -0.5747947 6.698957 0.11240101 0.7834007 -0.17663977 7.596101 -0.95010245 1.5737988 -4.753946 2.228751 -3.5938063 2.270319 4.6068125	(S)-coclaurinium is conjugate acid of (S)-coclaurine arising from protonation of the isoquinoline nitrogen. It is a conjugate acid of a (S)-coclaurine.
4430570	2.4027762 2.7684948 1.805639 -7.38501 1.7323401 -4.4235315 -2.0222948 6.169154 -5.1265125 3.1924326 4.512541 -6.681628 1.5264305 -5.182265 -2.3861735 -5.429892 -1.5247929 3.84527 -6.9770207 0.05352005 -6.2763515 -5.185001 -1.0256478 -12.258977 -1.4012625 7.605363 2.6869462 6.0880575 -5.1103735 -6.3337107 -0.42819142 -5.8231587 0.029183585 6.0638485 4.571429 5.284666 -3.4927423 12.911461 -1.3657334 9.158515 -3.5108929 -7.670563 0.23666891 -1.2214183 -9.057635 0.36394987 -2.169599 2.1582193 -1.3647724 5.4216986 6.7970614 3.3226976 5.38562 6.0665765 4.6164937 -5.594842 3.165292 -1.8203226 0.28795537 -2.5993464 -0.9427983 -7.911345 1.6833189 9.03156 4.63885 0.7492124 0.024079114 -1.1763748 2.8671403 -1.4683582 0.40369114 -0.75288576 -5.006853 4.2682476 -2.991595 -0.48665103 -1.0513289 2.777421 0.40948978 1.1896673 -6.2867775 -4.252188 -0.95808727 5.827531 2.7032752 -0.89180374 1.3684648 3.7553732 8.196181 -4.015607 1.6441891 6.5692396 3.712259 0.9218752 0.4579753 -0.63574994 1.9648142 -0.9528067 3.5630186 5.6662903 4.6294327 3.8488228 -4.578649 -1.0190825 -7.410974 3.7099612 0.902142 -0.11266723 2.6337488 7.966205 -4.8487315 4.5329885 -6.9250903 -0.74441624 1.6409259 -1.2236366 0.33931547 2.8949223 3.9600675 7.934988 9.993216 1.7187309 -5.8732257 -1.2818229 2.648181 -11.269627 6.1003494 8.593356 1.688299 5.37181 10.216535 -5.6375804 -3.48402 4.1040726 5.6498976 -1.8884575 3.7497623 1.7238706 13.115776 -0.58181864 -4.744721 0.41338277 0.6492461 5.6895943 9.328642 -12.717855 -3.7766092 9.004009 -6.267916 1.5036792 3.1068065 -0.20105466 -5.3330846 1.8559492 -4.6295266 2.3439152 6.6988006 8.24605 11.742085 -0.8242731 -10.319389 1.9041469 -5.285535 -6.8794174 6.4858294 -1.6173524 5.0966835 7.916078 -5.4658003 5.8661127 2.340894 6.558123 -0.452306 1.5010892 -1.3782399 -1.2018058 11.145452 5.4521194 -10.210018 -11.819624 3.4589405 1.0064219 -4.238165 2.5916808 6.4335237 3.7824397 -2.6700613 1.1721673 3.8370678 8.341107 3.5154214 10.774877 -2.6359842 -0.47228035 -2.7000945 1.0834702 1.3581314 6.6197457 4.199478 0.06415795 -7.335821 -1.5859044 3.2124622 4.657495 -0.39114457 -6.8192635 1.7860547 1.8807137 0.6022034 1.9622092 -3.5662282 -0.74654657 4.329802 -7.4546146 1.9519864 -1.0868113 -8.358381 -2.8478298 6.2216024 -1.9564693 -2.1373382 5.8013034 -5.3308916 4.421825 -14.636057 1.7349916 -2.6927943 1.1531017 -7.0431323 5.224288 -1.1918608 1.2995448 -6.855854 -4.692031 1.412691 1.278956 9.467651 -0.0007815212 -2.4484706 2.0829937 1.1494004 -2.2835886 1.8588799 -1.9077646 3.145113 1.1828592 2.7425556 -1.4857525 -3.9913988 5.6512265 7.1056213 -0.39419687 -1.495586 1.8639599 -0.20525853 -2.336976 6.5007834 -5.9519153 -4.8935738 -5.0871162 2.1616678 -6.405058 -0.4604279 -3.3710845 3.9371176 0.37438047 0.25956497 -4.5575233 7.444174 -3.2520032 -5.0431376 -2.2216828 4.12554 4.179365 1.2221086 6.5733004 -3.1874647 -3.2672217 3.958095 -3.5446708 -5.4236174 -0.6503212 -2.138703 -2.908328 7.8612714 2.913184 1.9044197 -0.26739135 5.5531325 2.8769925 10.274471 1.5550189 5.5568256 0.23847523 2.043411 -7.6878686 4.871895 0.058768503 5.344121 5.0286274	N-hexadecanoylglycinate is an N-acylglycinate that is the conjugate base of N-hexadecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-hexadecanoylglycine.
131953110	5.4544206 5.8458853 -0.08421859 -6.5452604 -6.9646015 -5.7616515 -6.821717 0.2589001 -3.5536633 6.625429 12.845433 -7.048501 6.1739235 8.331793 3.495012 -5.275692 9.070985 -0.90973943 -11.422516 4.1099453 -0.43490708 -7.6563582 -4.0765944 -7.421975 -7.2691064 0.386233 5.803396 15.553545 -3.4395857 -7.7461076 -1.3104508 0.46919888 -0.49928218 4.9724393 11.556839 5.089457 1.9606403 2.3973007 1.6217656 1.8818165 1.2515966 1.0694839 3.505242 -5.610622 -1.2335101 2.648175 -0.36767703 -1.9658372 -1.0906119 -0.39068344 7.154675 -0.9693374 -0.57477576 4.4849954 -0.24430339 2.4262395 -2.8418026 2.7896087 0.62483567 -2.8761144 3.6127942 -1.2275513 -2.3689592 7.596394 -3.2065172 2.431842 2.655694 4.0319176 3.4324636 -6.05632 5.752573 1.7850846 -9.558525 -2.747011 -1.7706252 -3.4850624 -7.7108207 9.057227 6.5352554 6.3172083 -3.6801784 -2.8505614 -0.82308805 8.487266 1.489012 -2.621168 -5.6211863 -4.2650533 8.783327 -4.1744213 0.4533403 -0.7573916 3.4703026 2.6296794 -2.0843787 2.4791124 1.2045624 -0.24924879 -4.643646 0.5341889 4.504084 -7.8220825 -6.086403 -1.8814144 0.09895164 4.412406 -2.325891 -3.3533525 2.0793004 3.5459273 -3.0286312 2.4249878 -8.053756 -7.6479635 4.0275164 -4.6625557 -3.4093816 4.5926714 3.8569555 10.097512 5.907693 -0.92763644 3.9299364 -1.3654987 5.8242564 -11.625652 8.466965 4.724534 -2.7212913 6.3042936 1.7471846 -1.7245253 -10.409903 3.0176826 8.47507 0.7906686 1.4087174 -0.5018643 13.605164 9.707139 -2.321169 0.63337964 0.1717894 5.521134 5.5851398 -15.079243 -7.7956657 5.706302 -3.2100453 -2.8839843 -4.817902 -1.4366564 -10.306806 4.2145576 4.7588205 -4.01493 0.46571922 6.175719 8.769392 -6.1626954 -6.4658613 5.72643 -0.41111678 -4.9091306 1.7023158 0.97843844 5.480274 8.847299 -5.2084827 -0.9704943 0.066589564 9.766847 0.07964678 3.3930507 -4.378683 -0.5140814 6.4891915 5.1846437 -2.2497904 0.34392262 1.2802874 -2.0496912 -10.19758 -1.4395142 1.5891547 -0.4943381 -8.609556 2.5060482 -1.9718661 -0.35304046 6.1532044 6.810709 5.146324 -3.6984894 4.480444 4.109873 10.733146 -4.108261 4.031602 2.6468134 2.288382 1.361691 1.4808044 5.331502 -1.6796455 -1.2082841 4.569937 -5.215257 5.751225 -0.8168174 -0.7103833 4.532178 3.6954799 -3.614732 6.669468 -2.4404113 1.1179161 -3.7531776 2.4170709 1.9252996 2.1540499 2.9002905 -7.2209263 2.520195 -5.2241697 2.0468752 0.406448 2.007411 1.277199 2.6951497 1.0495349 4.5490127 1.2017636 -5.1182346 0.119783185 -3.1850994 -1.1555288 -4.32367 -5.402031 -8.049983 -3.307439 -0.41834104 -3.4812584 -1.4973187 -1.9007293 1.8037422 -1.7329228 2.6390479 -4.1394787 1.8519921 3.2002325 2.678538 -0.6562398 0.77538407 -0.14599723 -1.9772519 5.9879346 -1.5883945 -0.5240947 -4.5567045 -2.636237 -5.599159 -5.962241 0.16146229 -5.147149 3.8425581 6.918245 1.6312568 3.0514743 -2.7270832 -1.551829 -1.8710943 1.8013855 7.1997147 -1.867389 3.3603163 -0.09509231 5.9583807 0.6678679 -2.24179 -11.619451 5.6735687 -3.067831 0.78688073 1.2549767 -0.84608114 -2.4799654 1.3660067 6.2600307 5.8143196 4.0527334 0.94834083 4.7542286 1.4525317 -2.5989826 -7.070316 1.0241778 1.4146305 3.71397 4.9975123	All-trans-4-oxo-16-hydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid carrying an oxo substituent at position 4 and a hydroxy substituent at position 16. It is a retinoid, an enone, a hydroxy monocarboxylic acid and an oxo monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4-oxo-16-hydroxyretinoate.
70697779	-4.3650885 9.894725 -10.872448 0.48342848 -3.7097874 -12.388908 -9.658024 2.7183614 -1.8463745 6.1247253 2.4065185 -9.504182 -1.3340968 22.282526 3.9798594 0.0018743519 10.110013 3.391557 -21.759565 9.252372 -11.933593 -11.534867 -5.418488 -7.5623116 -4.9507365 1.4986819 -2.332591 16.192135 -3.4659803 -8.154683 -0.3063569 -5.193071 5.4657216 10.092057 11.112669 5.0414815 0.8770626 0.9687977 -9.070832 -2.784514 -1.5639696 5.424638 3.7258515 -8.029879 -4.125951 -9.549544 10.775203 -0.97260815 4.2860456 10.045851 10.348888 -5.114001 9.646138 3.7496657 -0.917281 0.80434287 -5.906469 -4.815175 -8.397297 0.7231995 -1.2938054 0.9916145 -2.2318397 9.200431 -4.7523127 -0.16850214 3.330537 10.842907 -0.36093226 0.4927668 -0.9554462 6.9980707 -7.8607163 -3.7689388 2.403007 -8.454529 -11.901044 17.29901 15.138155 14.941796 -0.23812138 -5.681857 6.433654 8.493107 -1.149575 -5.396029 8.169807 -7.990705 18.62821 -10.913211 -2.7121642 -7.727695 -0.33650723 1.7885938 -6.164341 11.4119215 -2.0650306 4.0544496 -5.2953005 -2.964129 -1.9381633 -14.101127 -15.794264 -3.237703 16.954021 3.123275 -0.68555117 -8.699709 -3.1237907 7.6955905 -8.714984 -9.379239 -8.791322 -6.1703773 18.005964 -9.992573 7.17052 0.8400102 9.714142 12.06901 4.1582484 -0.3777169 -13.637537 -4.4626417 17.88656 -18.287914 19.739508 7.974922 -3.6973054 12.014309 12.522017 -1.9791787 -18.992098 7.4992704 23.035095 6.2904572 4.2083664 -2.660144 6.934893 17.305264 -4.444097 -5.175739 -3.0398626 10.952998 17.540653 -4.112871 -3.8164499 9.999726 -15.320081 0.7449053 9.925487 -6.321617 -32.35617 3.9971051 -2.190106 -7.377044 16.053886 1.6986079 3.3882587 -16.897009 -6.7309856 4.162041 -14.973361 -6.1233444 4.4853406 -6.406736 20.825321 11.874436 -8.966149 -10.483796 -2.0456204 8.571974 11.484074 -3.2282588 1.0230265 -9.166 4.90194 10.13679 -5.121808 6.5284104 6.413144 -0.20598069 -11.209508 -6.680184 8.773175 -10.99999 -9.619536 8.409893 3.677186 0.33631903 12.930212 3.8167162 2.3052955 -2.8348968 -6.8797545 1.2007097 6.3630877 -3.2309783 -2.0347745 3.0204978 5.3268023 -17.373203 8.102309 10.45801 4.3122272 6.5985613 0.5465683 -8.615381 7.37738 4.057647 5.03085 9.141727 3.7352827 0.44012445 7.48135 6.8151355 2.7088964 2.5436642 -7.700026 -6.79669 6.5134783 -21.1623 -6.9639106 -3.8901978 -15.387981 -7.9224386 3.063587 -7.4867425 -0.07912034 -6.0549817 5.4200463 9.549697 9.908166 -1.0843277 -2.2977774 -3.302857 2.1696784 1.4976814 0.81649023 -5.8500743 -0.32282242 -13.585215 -9.235484 1.079614 0.64202285 -5.4938645 4.860999 1.0139008 -4.106396 -2.609152 11.912569 12.29249 1.0243254 5.7668953 -5.9946485 3.8923519 11.514896 -13.250593 0.50371933 -5.1792655 -6.4021077 -3.0528522 -17.146542 0.41000095 -17.972355 -0.20070687 -0.59515244 -0.30303368 6.907661 8.935868 5.198278 -9.35998 -3.0434573 13.371589 14.514559 -9.816316 5.7597675 5.980175 -2.9317806 -7.9397693 -22.270254 -10.896287 -9.115253 14.108741 8.417469 -13.17026 -4.313194 -0.7877361 17.524532 3.095949 -2.7189171 -5.027723 21.368784 -8.240216 -0.9701405 -13.981612 5.7809443 -3.7915988 -1.3887041 7.4903765	Jaspamide N is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a secondary alcohol.
443821	-2.0991354 4.2418003 -3.6903622 -4.873822 -2.081214 -7.7872295 -2.8281944 4.4106045 -0.37115029 1.317753 5.697156 -9.031824 1.7400283 7.3133574 3.9714758 -2.784414 6.436634 2.6322355 -12.4071455 3.4433148 -2.6322868 -8.833318 0.8464423 -8.545321 2.695857 -1.2196141 1.2845454 10.49329 -3.5576227 -6.427383 -2.4778762 -2.5907228 3.9874668 4.7522764 0.96919054 7.338352 -0.059638053 4.8165627 1.564216 2.5839972 -1.8665837 1.192558 0.46868232 -8.169415 -2.4621484 -1.3041037 7.0679035 -2.761952 0.18808559 6.570775 7.7321587 1.3261732 3.9616954 7.7958913 -1.0419422 1.439077 -5.256666 -6.281492 -1.8797327 -2.1416283 -2.8357735 -2.5168843 -1.7410065 2.0026188 -5.2708178 1.71909 2.687646 4.296826 -1.8461189 8.087772 5.2997527 1.132514 -3.2866156 -0.6771439 -2.6811802 -5.262919 -8.735863 8.73659 10.203844 11.313513 -1.2753199 -6.4905634 -0.68406826 2.902854 1.684021 -1.8039243 -1.3201641 -2.1987906 8.63737 -3.5782645 -1.9883363 -2.8354144 -0.47499987 3.04729 0.07459746 2.9984026 3.0199525 -0.8171196 -5.9918985 -0.62585455 -0.03520304 -7.4681993 -10.242111 -4.207729 3.744704 -0.9893482 -1.9179922 -3.716513 1.3264097 0.77988183 -3.4902613 -4.0154543 -6.0683236 -1.1301792 5.8400016 -2.6963596 3.9539986 0.63199115 1.8930362 9.19938 4.6509585 -0.9931285 -5.9620056 -2.9527023 7.3434453 -6.693756 8.606167 6.406101 -2.2999158 3.7331202 7.4588466 0.691821 -11.151933 2.690451 11.569569 5.164666 -2.1273024 -2.4354722 9.304042 9.959741 -5.0039144 -2.2662907 -5.1977515 6.302982 10.52907 -10.004735 -4.311325 1.6262183 -7.9087214 1.8191307 9.03668 -4.1141834 -17.433632 3.329653 -2.044807 0.8636227 9.112988 2.8938792 0.9981378 -7.991942 -6.1635838 1.9032334 -3.1952858 -4.8539014 6.1262975 -6.4244123 12.732375 6.310698 -4.692066 -3.6595356 -1.1149297 2.577559 7.8820267 -1.1771774 -0.009258091 -1.7905142 7.970645 3.2166915 -4.0788755 1.1355796 7.7642574 -3.6461918 -9.50631 -3.092395 4.013361 -1.0862628 -9.821542 6.4871664 -0.67886764 1.2608985 6.041689 3.7717307 2.7742045 -1.4174917 -8.389378 -2.0577533 5.9503384 -0.7812396 -0.5365851 -1.2600498 -3.2190306 -10.420354 2.0019355 4.680476 -1.1894222 0.37393123 1.4905307 -3.3515353 6.46358 2.4486187 0.22402154 8.967238 2.23591 -0.18340914 6.016831 0.17040259 -3.5118241 1.9919106 2.6084352 -2.4763093 1.1802183 -2.1694114 -6.8748884 2.2233841 -9.711393 0.6409423 5.730943 -1.2630024 0.68774784 -5.049385 5.9495697 9.179398 0.11392057 -4.3471584 -2.4243577 0.45794964 0.04691899 -1.2288756 -0.26867375 -3.5292857 -0.004465066 -5.986305 -7.279606 -0.049566686 1.7233388 -5.9873013 4.2501903 0.06671472 -3.778588 0.29785758 5.7235575 6.54487 1.7504144 -0.89318293 -3.8308134 -2.1145182 5.733077 -5.5261564 2.182693 -7.850647 0.94177455 -11.214711 -5.224263 2.4358838 -5.1933684 1.6813786 2.9976225 1.9530127 1.5918792 1.487176 1.9107502 -0.7171894 3.3720694 13.954817 9.294662 -1.2951349 1.8855734 2.7591355 -0.2021937 -2.8076448 -12.78883 -5.238991 -4.39998 5.37844 6.5096493 -6.31339 4.410765 0.01892665 9.024823 0.025357887 4.4754114 0.063056484 7.239491 -3.1427646 1.5383189 -7.636865 6.0072565 -0.49879757 4.410925 8.479299	Nogalonic acid is a dihydroxyanthraquinone that is 1,8-dihydroxy-9,10-anthraquinone which is substituted a position 2 by a 3-oxobutanoyl group and at position 3 by a carboxymethyl group. An intermediate in the biosynthesis of nogalamycin. It has a role as a bacterial metabolite. It is an oxo monocarboxylic acid, a polyphenol, a polyketide and a dihydroxyanthraquinone. It is a conjugate acid of a nogalonate(2-).
446515	-2.30246 8.701761 -2.9245274 -4.780261 -0.24037467 -5.3208084 -8.002222 4.5881424 -4.5648527 1.1696007 5.43266 -7.863474 1.439374 12.300458 2.064477 -3.5918078 1.669891 1.9135386 -11.519528 4.669962 -7.3414526 -1.0265718 -2.5351932 -8.529486 -2.0386956 -2.4732485 -1.2190028 9.6349945 -3.5822198 -5.912457 -1.7559899 -2.8272054 1.9376036 3.352497 2.6991875 6.863677 4.0234394 1.648802 -2.9196122 0.24454248 -1.5761889 0.4033199 2.64434 -5.8029275 -6.6313396 -3.252616 8.386375 -2.5080023 0.30758968 2.3745797 9.469308 -0.083332136 2.1947591 4.6627307 -4.1473074 -4.965699 -0.6800651 -8.523681 -6.7338634 -0.48058298 -4.123656 -0.6945349 0.7026701 5.4293313 -1.251657 4.4513545 -2.0403214 1.732405 -1.0887369 2.930049 -0.37990817 4.220751 -4.1323414 -0.14335188 -3.8347967 -1.7474321 -3.4119585 9.1399145 6.350973 9.017904 0.8784286 -4.279373 4.275934 1.6023378 -4.2930927 -1.9349427 5.1367774 -1.321429 10.87731 -4.158134 -2.7430027 -6.272461 1.5641162 0.3944346 -0.7092152 4.1761336 -1.0354793 0.47752276 -6.355815 1.6168503 -2.930848 -3.1247592 -7.070589 -3.6818676 4.088411 0.5697184 3.5343096 -3.3307908 0.16075847 2.950422 -2.8632157 -7.621785 -8.024158 -3.7519925 6.327073 -4.055667 4.7380366 1.3367599 1.5930719 7.5766726 2.6220715 -0.6632902 -9.831185 -1.1224536 8.583106 -9.412899 7.4537053 6.9169383 3.6383054 1.5502173 10.910657 -1.4125563 -10.433517 4.105845 8.615564 3.1847808 -1.1562493 -3.9861393 4.1004715 6.5453167 -2.9228463 -0.105175465 -0.85241675 5.1987567 12.9167385 -7.7473283 -1.7235886 4.640445 -7.958834 1.4141021 10.694364 -5.3914266 -17.28798 1.8918605 -1.8508657 -1.6945531 5.138541 2.0284493 2.1101527 -9.251096 -2.144658 0.20198657 -8.341596 -5.37747 5.26657 -4.5516295 13.4706955 4.1125197 -2.598547 -2.9822357 -0.49236116 -1.2344211 7.410788 -2.5727475 3.3856819 -6.5579224 6.957018 0.08907627 -8.376494 -1.4864877 8.532123 -0.7998053 -4.424323 -0.9284931 5.6700993 -1.0164151 -6.3559194 6.497555 -1.6443858 -0.22853829 8.812481 0.79271233 -1.0681345 -5.516038 -5.5269976 -2.169896 1.7662432 0.092909046 -1.1870226 -0.05990731 -0.034202658 -10.531396 1.5905936 4.45167 1.6760153 2.478827 2.8134167 -4.668405 7.213928 3.3414335 0.5863856 7.6534677 2.8839533 3.6417494 4.73561 0.87434685 -3.3164861 5.5458603 -0.78830093 -3.272351 1.5441648 -12.191775 -7.2144804 -2.7750335 -11.447302 0.27637583 7.9711285 -5.0698977 -0.8875975 -4.885785 1.5926683 9.397409 1.9141266 -1.7668419 -1.6377804 -2.0784914 -0.68251437 0.50679904 3.0273097 0.3938876 0.06078518 -7.034852 -4.2066813 -0.8863454 1.4155905 -3.1238205 4.772508 -0.0049790796 -5.197841 3.4911323 4.3552814 5.9894047 5.3059535 -1.8124242 -4.9914665 -0.88431597 4.5222373 -6.815431 0.080883175 -5.711496 -0.21936408 -3.3575373 -8.373731 3.7010403 -5.7419896 0.034352124 -1.8849025 1.0702796 0.6638694 4.630965 3.1815417 -2.7814608 0.5147998 8.027711 12.583653 -2.584365 4.8115993 4.8895836 0.40368176 -2.287726 -9.332491 -8.285679 -8.186055 7.343584 7.0591216 -1.3981164 3.5987732 -0.7414784 6.091165 0.08657516 1.4280186 3.0387373 9.8391905 -5.359783 2.990584 -5.131475 0.90974134 1.1387403 -0.6228287 4.6973643	6-benzyl-1-(benzyloxymethyl)-5-isopropyluracil is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by benzyloxymethyl, isopropyl, and benzyl groups, respectively. It derives from a uracil.
53239712	-4.5228276 7.45437 3.1981745 -0.8151148 0.20091577 -22.875017 3.1259131 -1.9322412 14.007796 5.069856 -1.0741477 -5.2264876 -12.337273 9.2794895 6.33495 -1.5094212 7.3037376 -10.759476 -28.718569 12.685288 -7.3940687 -19.414255 -12.449896 -4.679826 -10.433668 3.0355384 2.1061623 7.312631 2.6850765 -7.661047 3.3402476 -2.0635064 2.890645 10.384988 20.637722 -0.06912643 -6.1389923 11.618106 1.8581585 0.19880998 -12.736827 4.9460583 -2.537532 0.4550513 -3.3080144 -1.2126367 -1.353818 7.4033737 -0.34357944 25.003231 8.167676 -3.7515247 12.227063 0.28874534 18.87241 1.2596542 -5.300613 12.390089 -4.331621 -1.3846494 5.306684 -8.141474 1.491388 6.6017046 -7.6587677 0.37597898 5.546521 5.98968 -0.8919164 -9.442382 0.6000974 4.8420415 -14.195111 5.2464986 0.12044573 -8.359336 -20.866709 12.780351 0.06355536 3.6932285 -13.135961 -7.8923187 -6.269924 4.1879764 6.6693 -3.4261024 9.873543 1.4207762 8.918749 -3.920546 -2.703247 -0.14145526 -0.7452152 4.2863054 -2.8429232 -4.515446 9.646807 3.7344456 1.7696357 -5.1520023 11.761614 -2.678372 -15.491855 -0.28661793 12.344953 5.1471653 -2.3098986 0.88878155 0.9112567 5.906976 -9.7573185 7.355075 4.2589884 -2.0911553 16.763268 -11.812021 -3.5759482 6.8998346 11.902965 8.678526 10.136967 4.028398 -11.692462 -4.7736573 7.647765 -22.936794 20.086773 8.9642515 -15.912589 9.488146 -0.4469108 4.928065 -15.810622 19.93835 24.704042 5.0246754 5.3755946 -4.533888 18.08837 16.762001 -9.190038 -0.72753924 3.3374953 4.354952 24.034079 -7.495085 -9.262297 18.47065 -15.445953 1.7136285 9.441913 4.87941 -11.305261 5.527218 -0.21173152 4.9819093 21.494087 10.180228 22.427805 -6.535528 -21.260374 2.3993967 -9.581392 -0.2360011 6.191155 -2.6174233 31.865824 9.995961 -13.553381 -0.85082257 10.214895 14.523309 8.221635 -0.7986116 -3.9515553 0.40286332 13.601148 14.825347 -3.7525914 -2.2794206 -13.106362 2.1115217 -11.908766 0.067814365 0.2735029 -5.30194 2.1594028 -8.392821 4.0074434 -1.0015026 7.633812 6.4247518 3.6677394 7.643715 2.3026652 6.9901915 2.2140346 1.073359 2.8817866 2.5546281 1.32861 -1.4636431 6.4625683 16.200375 5.5489616 -0.31340498 -2.6278448 1.2777205 -0.11979561 8.529745 2.5446935 -3.265056 -8.665442 -4.452646 -6.3193054 9.92431 -1.2686372 0.8198145 4.2005725 -6.663026 -2.3472736 -1.3028407 -0.48944926 10.758331 -4.7928143 -11.293851 -11.200083 3.5070925 5.439321 5.1706705 0.21501793 2.9471855 3.0955822 1.8825655 -3.479183 1.3398205 11.57857 -1.1930829 -16.08236 -7.7129974 -4.383598 -1.1295309 -1.943428 -2.4958384 9.890077 3.1187973 2.8105054 -8.049908 -2.8855376 -4.5364623 4.6023474 3.9510758 -7.9122953 8.587902 7.385495 10.008508 0.6369803 -16.319502 -6.720329 5.95664 -9.390064 -5.6866627 1.6337173 -1.5221568 1.8862822 -3.2762954 7.942637 6.1832323 12.158585 -1.7997026 1.3051783 -1.2742254 1.4282757 1.1413076 16.73566 14.841727 -2.4280207 -7.25103 8.106791 7.8474245 -1.0327966 -3.4266953 3.558828 1.7316537 10.568134 -10.111564 -7.400351 -5.3517947 14.470065 4.3332133 4.963896 -7.8636913 20.045042 -3.0134852 3.4171534 -17.843714 -2.9956598 -5.0131683 8.713266 4.0110664	Alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap is an amino trisaccharide consisting of alpha-L-rhamnose at the reducing end having an alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 2-position. It is an amino trisaccharide and a glucosamine oligosaccharide.
3878	-0.60541236 6.4939046 -3.9445813 -2.8467023 2.579842 -4.1825886 -9.461006 1.8737559 -0.39712155 0.8303455 5.113094 -5.8888707 -0.18797699 6.2866664 2.1124299 -0.9311189 1.7329687 0.2654478 -11.2773905 3.0659494 -4.1850758 -1.8682734 -1.1120739 -3.5379992 -1.9487867 -0.41438472 -3.3308017 4.395953 0.25070882 -3.84239 -0.13461056 0.8535106 4.9113874 6.2209454 2.5031693 4.8475723 0.47028673 1.0264562 3.182552 -3.365971 -1.7604476 -0.199895 -0.08598006 -3.4941752 -2.9056723 -2.0161588 5.851672 -4.748176 0.36177573 1.7819895 3.445659 -0.046151996 4.398195 3.4771967 -0.38441724 2.06462 -2.3771331 -3.671721 -5.1503534 -2.5004005 -0.48534322 0.34068152 0.98007536 2.639727 -3.1317334 -0.10496186 0.24909058 3.5864584 -4.015111 6.335196 1.3758159 2.1507773 -3.5556564 -2.578686 -1.8845884 1.156975 -1.8602203 5.2811084 8.067661 6.901296 1.1902884 -3.2430458 1.7131808 1.6806535 -2.2744598 0.6013081 1.1768879 0.8693759 6.39983 -3.4665575 -2.9137657 -5.490564 0.08647572 0.21415064 -0.68737024 2.009478 -1.4287744 -0.15662855 -3.5417664 1.3414657 1.2439222 -3.0884786 -5.457986 -1.4448521 2.935422 0.55498976 2.0652988 0.1104595 0.44870758 1.363109 -3.365805 -3.3140707 -3.6932092 -5.1257925 6.918842 -3.3542438 2.866818 2.72561 2.4281118 4.663467 3.0796442 -4.4107776 -7.4034057 -0.72167933 6.4114647 -1.8842547 7.6973715 2.1510615 -1.4464912 1.8973143 3.4434133 -0.22785288 -7.71196 4.6181526 8.898409 2.3214996 -0.77238375 -2.4297986 3.748021 4.8523326 0.54403514 -2.3422704 -0.77667254 2.9694145 5.0638704 -5.1113977 -4.186656 5.09349 -8.415903 -0.4408432 7.6739745 -2.180148 -8.97266 0.6033643 -1.319153 -0.7678739 5.7390594 0.583127 -1.6490303 -6.8455358 1.4282968 -1.9119283 -6.686101 -1.7903916 2.9554887 -5.7192736 10.906107 3.6604824 -0.25112277 -1.6448318 -1.6223716 -3.7465265 7.748475 -3.017897 4.146844 -2.9217355 2.49273 -3.2054977 -0.23390128 1.8260775 2.909221 -1.2047975 -0.87361455 -4.2833023 6.0123243 1.0207418 -4.7064095 3.3370335 -0.0095139 -1.4388032 9.2173195 -0.927069 -1.6111711 -2.145433 -4.7709007 -1.8152101 -0.5762676 -4.7384706 -0.20572218 -2.7664013 4.1506333 -7.953435 2.792741 1.6593697 0.8244738 2.7957525 -0.36627167 -3.3053663 7.1044655 0.13709767 -3.4838555 9.641397 5.161678 6.8868766 4.4008226 3.8216434 0.38407916 4.157662 -3.7226443 -0.6657082 2.8653297 -13.941894 -4.543121 -0.19056219 -5.6812468 -1.7097923 6.3233833 -10.490959 3.6102104 -4.23274 1.2296028 7.1510615 2.2963464 -1.7357197 -0.8105694 3.1889284 2.0575354 -0.038028963 2.7396758 2.2181406 0.3695446 -7.685897 -3.3428044 2.3929675 -2.0085752 -2.1037893 5.9046326 0.72185165 -1.8190938 -0.31508732 1.45599 2.6979468 4.1002097 -1.6339784 -2.9143744 0.49574357 4.1434703 -4.7463493 2.0359063 -6.295415 -0.5774773 -1.0804694 -4.493693 5.90336 -4.119852 -1.4242121 -1.8837487 2.67867 0.44680116 4.487605 1.4772786 0.30802542 2.7096407 6.146829 9.863207 -5.9858108 4.2648745 1.987869 -2.3391824 -0.73949605 -4.044105 -5.959435 -0.8209528 5.087375 0.71940124 -1.5833188 3.3268447 -0.8763647 0.72132385 -5.018051 1.8749307 1.9505843 2.265156 -3.8912675 2.8702857 -2.5580523 2.6480868 5.2628536 -2.764799 0.10751224	Lamotrigine is a member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6. It has a role as an anticonvulsant, an antimanic drug, an antidepressant, a non-narcotic analgesic, a calcium channel blocker, an excitatory amino acid antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant and a xenobiotic. It is a member of 1,2,4-triazines, a primary arylamine and a dichlorobenzene.
55289519	1.163014 3.7348595 -1.8300842 -0.5244993 -1.3810388 -2.4094925 -1.6537356 0.5617335 -1.5163357 2.4925354 1.0830202 -2.4425583 0.11798358 2.2724843 -1.1969671 -0.17146137 2.6932747 -1.0396329 -4.035419 2.641212 -2.502558 -3.0007284 -2.6481113 -1.5004084 -1.8538654 0.42060763 0.08148305 2.592815 -0.3813151 -1.0936365 -0.029657468 -0.6232699 0.35650867 2.6060672 2.3952017 -0.25281513 -1.1511177 1.5111393 -1.0667331 1.4520507 -1.523117 0.29977837 1.7940049 -0.41137987 -1.9021409 -1.6819515 -0.12581608 -0.32713103 -1.3123016 1.2668781 2.374852 0.01506108 0.53920794 1.4370139 0.77142256 2.3840244 0.5154834 1.3858132 0.09942755 -0.9070565 0.2454254 -1.6291448 0.25092578 3.9976177 -1.4442234 1.0687234 2.060525 1.9104676 0.23927307 0.22491989 1.0385042 2.1787386 -1.8257507 -1.5657933 0.3835109 -1.3799095 -1.4651855 2.0579593 1.4180465 2.9278572 -2.4418569 -1.0412952 -0.16741766 3.2703018 1.3311172 -2.2891116 -0.34230655 -0.3339218 3.0357022 -0.6064892 -0.5056918 0.27295533 -1.8577049 2.1491103 -1.8518353 1.3032937 -0.21998344 -0.4560858 -1.6886469 -0.11148007 2.1136165 -1.627697 -2.2663236 -0.7082794 1.1193544 0.19990507 -1.7577432 -0.16202192 -0.9903986 0.6728301 -1.0023214 -1.4810854 -0.5143716 0.47048372 0.8998693 -1.8702645 0.5119741 -0.36891535 2.4943676 1.8241901 -0.27850682 0.46523696 -2.287418 -1.2958344 1.2627681 -1.370937 2.5958676 1.1689696 -1.2089767 0.2791114 1.9179468 0.017077819 -2.7922616 0.8432802 3.6179261 -0.18586372 0.05300711 1.1188755 3.7202764 0.8238474 -0.58175325 -1.0265652 0.6002483 2.476817 2.8618534 -1.9874231 -1.8402303 2.2447388 -2.5691435 0.53781337 -0.28619742 -0.74428165 -3.1395576 1.6814977 1.5484463 -0.234904 2.8344343 2.0233169 0.7139731 -1.3929595 -1.6515942 1.0017104 -0.96331936 -1.9121324 -1.904304 -1.8390706 3.7544994 1.2320491 -0.46397468 -1.4191837 -2.3149252 1.2449185 0.9552743 -0.4347958 0.06391391 -1.4078957 3.2917638 2.3466337 -1.1557323 -0.5630748 1.6023545 -0.17246059 -2.1569262 -0.39417467 3.4306479 0.13583662 -2.5854592 -0.73377115 2.82614 1.2764367 3.592855 2.4120696 1.4688888 -2.073683 -1.8481019 1.173266 2.6125753 0.790161 1.2785982 -0.029368639 -0.8743799 -1.66664 1.9638377 1.8118516 0.14581858 -0.7045034 1.174097 -0.83773506 1.8359001 1.2121451 1.4130787 1.1718148 -0.57691675 -1.0871234 1.8910002 0.8373989 -1.1889789 -1.7108505 1.7866052 -0.014050275 0.37769935 0.28868753 -1.1330297 1.5300595 -4.1435714 -0.8933637 -2.3264825 0.04730849 -2.2125149 1.8543559 0.13493712 1.1574113 0.32405198 -1.041342 0.80419815 1.3988274 1.750843 -0.24195817 -0.17145228 -2.381374 -0.25252005 -0.67972195 -0.6077317 -0.1984609 -0.45222998 -2.026508 -0.36955464 -0.32272092 -0.7092542 -1.0258185 1.9114882 1.9435062 -1.6595565 1.6795449 0.36685178 1.553807 2.9174783 -2.5797358 0.39185184 0.53339803 -1.2358853 -0.870438 -1.2331852 -1.5233916 -2.0153003 -0.5574485 2.5196812 -0.27641463 1.7718675 -0.6716956 -1.9802275 0.4362922 -0.28600386 2.3103848 1.2034817 -1.6744429 0.23307246 0.8104062 -0.62065643 -2.3876798 -4.598107 -1.96229 -0.6692412 0.5977731 1.2225571 -2.7830029 -1.9053996 0.27439862 2.2019064 0.1724349 2.2112641 -2.016237 3.458152 -0.063198775 -1.5924206 -3.3791065 0.9714133 -1.3513566 0.7586659 2.3356752	L-alpha-(methylidenecyclopropyl)glycine is a non-proteinogenic L-alpha-amino acid that is glycine in which one of the methyl hydrogens has been replaced by a 2-methylenecyclopropyl group. It has a role as a phytotoxin and a plant metabolite. It is a non-proteinogenic L-alpha-amino acid, a member of cyclopropanes and an olefinic compound.
181681	-2.9157267 4.073007 -1.7283531 -1.7372296 -1.2941138 -9.727686 -8.376491 -2.2691655 0.67106754 4.4486537 9.884015 -9.002225 0.32293367 15.766701 8.020094 3.4006503 6.654215 -0.46941033 -15.467687 9.434503 -3.31917 -5.4112206 -1.3691872 -7.216574 -3.8971 0.5258423 -2.3288612 13.9452505 -0.35504282 -0.5825548 6.7214866 -2.3150535 6.272447 7.207251 4.0510826 1.6745281 -0.3521845 3.594271 -2.3507135 -5.0571575 -4.612515 5.582501 -1.3070693 -6.3151774 5.251455 -10.647252 9.481371 -7.3557587 1.4514885 10.330052 7.416194 -5.861154 5.9926496 2.9362245 2.3988113 3.4359198 -6.589475 -0.6847558 -5.333742 -2.062079 -3.7019317 -4.9473696 -5.6920753 8.141654 1.5079701 -7.6001744 4.1742377 2.383369 2.4993334 1.2368475 0.5197786 0.10395779 0.0035265982 3.3026676 0.057057254 -5.1543922 -12.050462 13.624778 9.405227 6.330933 -1.4530985 -5.7058043 -0.9579323 -1.433774 1.2206755 -4.312214 -2.540026 -5.931569 15.022535 -4.9810967 -1.9706117 -6.574536 0.89897966 0.13371494 -0.30018336 3.4247649 2.9761572 -0.35998535 -1.5581566 -2.3132687 2.2809818 -11.0272875 -10.261263 -3.292231 8.779246 4.9536057 -1.6800171 -10.192709 2.6487262 2.1572764 -5.7498755 -1.4895501 -2.7085352 -0.8449897 13.09765 -5.460192 -0.023007736 -0.456017 3.813686 4.422328 6.33903 1.9517968 -5.139211 -2.8463538 11.206955 -14.026482 9.128404 7.260327 -8.838432 4.4925 0.6206104 1.2676833 -10.927337 2.2790265 11.599781 7.0897346 1.8009679 -2.0203395 5.262642 9.835617 -4.251209 -1.1730254 -2.048817 4.1665106 9.38987 -9.274013 -1.7407342 3.0168395 -9.03796 3.1093118 7.20804 -2.5438716 -14.087258 3.5459213 -2.113222 5.875719 9.882706 1.0386589 2.9538279 -9.090886 -9.291263 -0.8083129 -2.5042372 -3.8353896 8.218377 -3.9374955 13.345599 8.278443 -5.342933 -5.8610134 1.8257085 3.1937253 7.2962275 -3.2935822 2.3093436 -2.3235283 4.657594 5.255529 -6.1470337 3.49477 1.0903957 0.79871625 -11.3306 -4.8219385 6.092797 -2.7902243 -2.0063186 -0.8344307 1.5468371 1.8660455 2.344487 -2.473497 3.1188302 1.0999428 -5.5442243 1.0848012 4.0169897 -4.2082605 1.0886692 -0.9724897 4.439705 -4.542189 4.946976 7.535599 4.060087 0.00041214377 -2.6887717 -1.0742149 3.890716 4.673884 -2.9237576 1.9060185 -1.9852437 -5.085168 2.0857954 3.8362153 2.5240586 4.7131 -0.3933041 -4.2088003 6.6524997 -11.423767 -6.709748 1.6008639 -5.83464 -4.951326 5.3573594 -1.7027141 -0.46378455 -4.612576 4.92679 9.200658 1.8250813 -0.58885616 -2.206899 1.7888172 -3.8925784 3.1453972 -2.6623416 -3.3450634 -0.2341529 -6.2752934 -4.1728888 0.17553656 3.1614425 -0.8821857 3.044393 -0.64978176 -1.953924 -0.22174504 0.3495433 6.5003557 4.8407464 2.2163262 -4.0668707 0.9856597 1.9610207 -9.892615 -0.7061037 -2.143872 -4.526779 -5.3439426 -4.237322 3.4254541 -7.74274 -1.6575671 -3.3600366 1.1346307 0.38460627 6.0791364 2.5035987 -5.8308897 0.5874721 8.046787 13.837956 -2.5673914 6.498323 4.4271874 3.1745043 1.6409762 -11.956777 -7.8719726 -8.130397 8.832007 7.817318 -8.574375 1.1262821 -3.3604178 9.18611 0.3725859 -0.34436205 -0.5112849 12.56982 -4.1316137 3.8688293 -7.6294465 0.32072496 -5.2999883 2.1365192 6.9243474	(-)-medioresinol is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 4-hydroxy-3,5-dimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a furofuran and a polyphenol.
25195412	11.229414 12.896143 0.90071267 -15.37981 5.400818 -11.95644 -15.162892 15.427082 -18.980818 13.514701 24.943207 -24.918219 6.45301 7.5715475 4.593731 -15.680468 5.7161174 13.989529 -26.01428 1.1231216 -10.518401 -10.559959 -2.190837 -27.3803 -5.2014046 13.43487 3.1605582 25.423035 -15.344672 -19.405037 0.08392663 -8.922356 -4.191598 11.513355 16.466702 16.398195 -5.7546263 25.228277 -5.4506445 10.753055 -4.8257494 -16.104635 9.644691 -7.7725506 -19.254566 2.582387 0.86361206 1.2161766 -0.8926679 5.106686 18.53951 7.4588056 13.01691 13.462747 -2.5620198 -12.82142 -3.853708 -4.797009 1.2993264 -7.1410584 0.96858394 -17.722645 -5.0110583 25.714394 11.335864 2.0332475 -3.48475 -2.2227528 2.0365708 -8.42803 3.121099 -11.034768 -11.632579 8.865833 -2.867405 -1.8341568 -3.1563194 20.624746 9.907948 13.980255 -5.201891 -2.3133302 0.9408763 21.836926 -0.3924206 -0.0048164614 1.3377433 -2.9562244 30.079996 -13.047691 8.085971 8.420512 11.899013 -4.912 3.2711124 3.1827047 -0.5248955 2.1738594 -0.8820489 17.568619 5.0265346 1.3163328 -12.766455 3.5131218 -16.479214 19.174417 4.4642797 -2.2189107 9.560727 19.317581 -12.671343 12.543768 -21.487207 -13.657361 6.958182 -3.8265402 -3.1883016 9.533206 11.231895 30.748106 27.402592 4.0645733 -10.122408 1.8458667 18.356762 -40.02822 18.793173 20.666222 5.7821608 16.310913 25.973803 -17.810244 -13.123168 7.634184 19.103634 -3.2769275 7.379037 1.8207139 25.31533 8.2548 -17.269524 6.455753 6.62161 8.628913 28.843643 -33.55576 -19.590385 23.237253 -17.257122 -1.1464926 10.865002 -9.833162 -20.882954 8.197929 -7.5054684 0.17006896 3.972564 19.573347 31.267914 -5.677937 -14.2725 8.988409 -14.208574 -14.887962 19.115328 5.7940407 18.22041 25.074036 -9.707213 9.410478 8.512205 20.902939 -0.9451393 4.6747174 -4.453168 -0.84631336 26.564953 7.3241806 -29.75066 -20.144493 9.422301 5.30362 -16.894264 -5.5609617 14.8717575 10.113763 -17.455645 6.3610234 4.2798047 15.435987 14.682096 23.5191 -5.466499 -4.911484 1.991014 2.7020962 7.570799 9.670998 14.235737 5.678274 -3.515867 -9.362628 5.780333 6.377827 3.3392286 -12.334364 5.248858 -9.151106 8.37929 -1.2331629 -10.318514 8.868712 15.157299 -17.324081 8.094137 -6.964954 -10.673825 -4.871768 12.635926 -9.220829 -0.75907713 4.5542383 -17.992481 1.8013929 -37.104473 4.167611 -6.2615304 -5.2150083 -4.674808 14.879756 3.5868003 14.292646 -2.3394208 -10.732864 -0.8448025 -3.8178244 15.228359 -2.158306 -9.918765 -8.337109 -6.6081696 -14.026484 -1.0151463 -4.2997313 -0.585954 12.171229 10.215946 -1.2251282 -13.156875 18.064178 12.507397 7.3192725 3.6294937 -0.8574133 -0.93287146 -7.6957836 14.836352 -11.936249 -17.696676 -19.645285 3.870921 -14.17732 -11.194018 -5.390212 2.6978035 0.27372253 6.6738954 -10.398895 17.70605 -1.2094399 -6.5423684 -14.232895 2.1338873 18.142807 3.6800454 19.217043 -5.0742774 7.624794 14.70864 -12.686986 -22.155886 -4.8682747 -12.798471 1.8826104 19.294394 9.310646 5.639581 0.96014905 19.537561 16.467165 18.735167 10.038665 17.028517 2.0158184 8.343839 -15.067353 10.93339 2.720819 11.944355 13.972991	DiIC18(7)(1+) is the cationic form of a C7 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion.
13990469	3.689956 4.6723194 -2.789295 -4.601242 -2.738133 -6.96821 -5.173571 0.7179997 -1.8261284 5.8311234 6.297528 -10.138693 -0.3006856 10.736014 2.1538608 0.49473596 5.030844 -1.9800661 -8.235398 5.4342556 -9.195438 -5.565543 -6.3030524 -6.412347 -5.603507 3.19418 0.9810504 16.01148 -2.0158033 -4.4661274 2.1572485 0.3247375 -1.2289674 6.3249073 8.634923 1.1472532 -1.5919936 3.9006655 -5.6093698 0.8065964 -4.4208775 -0.689723 6.810363 -2.7437248 -2.7058105 -4.829529 5.3466063 -2.1349266 -0.19935223 6.784324 5.4159813 -1.555948 4.104067 0.5542546 1.1516817 3.1039696 0.14366442 2.4271328 -1.7442613 -1.0453095 -0.03222574 -7.439648 -1.2857121 8.920112 -1.22168 -0.7355427 2.7749074 3.405712 1.2700206 -2.4207008 -3.0221045 4.2315264 -4.3692307 -0.5647218 1.5349183 -5.718265 -4.858759 10.007738 6.370591 5.9779143 -1.9510196 -0.660136 -1.4230231 6.105901 2.820028 -7.3847437 4.4394674 -4.2492766 15.101108 -5.7017875 2.1790233 -4.124004 -2.5789292 0.40811518 -1.9542774 4.945975 -2.2237458 2.17001 -5.160628 0.84089553 1.4078212 -7.3572183 -8.890411 0.15175074 4.8936634 3.635792 -7.229728 -5.58177 -4.03141 6.962187 -7.253863 -1.282136 0.6473027 -0.76664 6.0098476 -6.4884667 0.9788989 0.99992037 4.946108 9.508216 4.1182737 3.7426643 -4.1300654 -0.77619684 6.98966 -11.526642 9.4151125 7.8605824 -4.093525 5.3089643 7.7469525 -0.4196258 -10.359244 0.46296912 7.272463 2.3473191 3.431885 3.0427246 8.762617 5.0609326 -7.684354 0.53798693 0.19850141 5.6312904 3.0564785 -8.045874 -4.8954735 3.5873508 -6.664057 1.4488146 -1.0210549 -4.5724683 -9.793636 4.1557846 2.3765073 -2.671096 4.584835 3.3564181 4.606271 -4.7019105 -5.567252 1.3314056 -5.491561 -6.4167476 -5.6995473 -2.9298615 8.0639515 2.932776 -3.0277376 -3.0194428 -3.4922345 3.812589 2.1610248 1.3004782 -2.6049263 -5.174427 1.2703788 7.718474 -7.263134 -2.0045264 2.5368645 5.061747 -6.340418 -0.5100184 6.63866 0.8891462 -2.0337524 1.0151471 2.0050774 6.7157927 6.6626143 5.6253233 2.800223 -5.650615 -1.0552963 0.1366895 5.3484097 1.6443386 2.6517968 2.675081 4.2430134 -2.0923455 5.7073956 5.984957 3.4182353 2.729049 1.9413011 -0.8278724 2.9215295 4.4779234 -0.65993094 -0.7597823 -3.7841434 -4.805817 1.5799176 2.9625204 -0.21837431 -1.9358988 -0.69865197 -1.3993533 3.8792207 -7.3219814 -5.7201977 -0.53788203 -4.724764 -4.1549416 -1.4479468 -0.21819487 -3.1542265 4.3648434 1.5076135 2.5480373 2.8680048 -2.1941712 2.563758 1.8468144 2.4705484 1.4804082 0.5376915 -5.2029796 -5.8040786 -2.9332602 -2.4360075 1.7384559 -3.1876192 -0.009701237 0.48167384 2.7691402 -3.9643092 -2.7982352 3.7647977 3.6636794 0.33380103 4.2664557 -2.3031201 4.0079427 5.6588554 -4.1363044 -0.7928331 0.97689664 -3.8215075 0.24828374 -5.601171 1.7158277 -6.0056286 -1.34851 0.8537387 -1.8751807 4.7641 1.3314058 -1.246499 -5.196742 -3.7626257 7.8402457 10.163836 -3.3489723 1.7439703 1.2194352 -0.6569463 -6.406876 -10.886438 -5.3291116 -2.2454104 3.4309387 4.55432 -6.5311723 -7.0904565 -2.3141131 9.500601 3.8260498 2.6536477 1.1057404 10.927022 -3.422511 -2.5067012 -11.2506 1.4173582 -3.2663994 0.6803479 5.4332523	19-norcholesta-1,3,5(10)-trien-3-ol is a 3-hydroxy steroid that is 19-norcholesta-1,3,5(10)-triene substituted by a hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
36342	-1.9335634 4.8497195 -2.836663 -2.3268096 2.2719355 -4.7452674 -7.380039 1.0267006 -3.7025216 -0.78048664 4.2383027 -2.9689252 -0.5993027 4.02441 2.4040258 -0.49918276 1.33919 0.31410307 -7.4897876 3.709714 -3.9169939 -1.0112302 1.6784102 -3.8384616 1.3547359 -0.9544488 -2.117972 4.294651 0.5586543 -2.9897175 -2.6894395 -1.7601432 4.2263246 2.5794404 -1.4290929 4.8152833 2.8484828 0.61651915 0.5679404 -1.0440876 -3.0560997 0.42368394 2.4701047 -4.1823053 -2.1378062 -2.5897002 6.6049733 -4.8848877 -1.2449554 1.7598622 4.8246365 1.1270223 4.4379597 1.8255789 -1.3888516 1.5280235 -3.6300647 -4.1834784 -5.6081533 -0.047709633 0.2755378 1.4541597 0.37228844 2.258596 -0.9430102 3.0562196 -0.97663915 2.1447248 -2.638532 3.249527 0.5319623 4.352314 -0.24110287 -0.56583154 -1.0760785 -0.8969091 -0.82177365 4.811292 5.329808 5.849197 2.9413471 -2.364767 1.0581855 -1.319103 -2.647877 -1.5103788 1.0985028 -2.038884 5.8384438 -0.054247916 -0.3824431 -6.193999 0.15709323 1.8456051 0.67537075 2.3158975 -3.0623665 1.6541004 -6.4870286 0.35059726 -0.71976745 -2.3013313 -4.2342014 -2.4213598 2.9279668 0.93356764 -0.038671017 -2.2892802 1.3371558 -0.019680947 -1.0789946 -5.4257526 -3.0014544 -3.191835 3.8779526 -3.3116608 3.4483442 1.7632306 -1.1807368 2.9431276 1.0622847 -2.854728 -3.839824 -0.82096094 5.418988 -3.0006526 1.4416376 2.3965914 0.6517482 -0.5774221 3.2356212 -0.3957928 -5.8106065 2.8711753 4.2983146 3.5300376 -2.18452 -4.2694464 -0.3269759 2.6670651 0.03938996 0.19049197 -0.21171069 1.214093 6.75579 -5.805719 -1.4703411 1.2995842 -5.3410397 0.7778996 7.7785273 -5.090335 -8.28935 1.6688802 -0.302403 -0.100731045 3.1579194 -1.7340643 -2.3294325 -6.1803365 0.7421565 -1.0969577 -3.5930755 -1.6520592 3.1966753 -2.5615177 9.302648 2.8588629 -2.5423331 -2.753585 -2.0483437 -1.4823334 5.9445286 -1.7953036 3.6279602 -4.308653 2.5641825 -3.6104183 -4.7103786 -0.03476754 5.8491163 1.1990694 -3.8598897 -2.1417336 3.676523 1.5034646 -6.7011795 2.94184 -2.169345 -0.69265896 6.1400766 -1.4581224 -0.9752661 -2.4371598 -5.4013753 -2.8149018 3.1492438 -1.8238887 -1.7276877 -1.1140018 2.5920043 -8.65044 2.1774528 1.1304481 1.2800277 1.0052074 -0.8669415 -1.5804936 4.9726744 0.6170368 -2.858887 7.414031 2.3045135 1.4473354 4.029371 0.29456013 -2.5412407 0.9812003 -2.135919 -2.147528 3.6308405 -8.134378 -4.118188 -2.948045 -3.8449197 0.37393832 5.1411953 -5.436986 2.332538 -3.033952 3.4626193 7.3479476 3.320468 -0.21499002 -2.5297058 -0.21926105 -1.7845155 0.07966578 -0.42617425 1.3940467 -1.1112283 -5.370014 -2.2940226 2.253118 -2.5689206 -2.3806078 4.000432 0.013553793 -4.671011 0.92658883 0.18111539 4.8219013 3.357501 -2.7148595 -3.5417209 -1.2839534 3.936129 -1.4406347 0.9725654 -5.1961293 -1.1329502 -0.5217327 -4.5601416 3.6281614 -5.502101 -2.2250464 -2.6031199 0.4883214 0.437777 4.237673 2.5951238 -2.783137 1.4027755 6.7204514 8.5837145 -4.567597 2.3981397 5.2090774 -1.530339 -0.5437718 -7.0485954 -6.399387 -3.8804905 5.913438 1.2134725 0.006934449 4.7273154 -1.3042965 2.91149 -1.6196462 0.62556976 3.1867642 2.9076319 -3.4203787 3.9631205 -0.6827576 1.8727974 2.7827842 -0.61606216 3.1312218	2,6-dichlorobiphenyl is a dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 2 is replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene.
442811	-2.0764859 3.1602333 -2.4947891 -1.6299956 0.41185763 -7.277108 -6.3855295 -0.0075342655 -1.2685238 1.9948393 7.9688425 -7.593911 0.66224945 12.71002 6.3000784 1.0532537 5.3543267 0.77242756 -10.879203 6.896949 -2.2571976 -4.0424657 -0.60871494 -5.639256 -0.37297285 -0.526759 -2.0265326 10.732863 -0.85166204 -1.0829991 3.5142262 -2.036564 5.071513 5.383502 1.4673963 2.767262 0.39850166 2.3618956 -0.8275614 -3.553375 -2.9708261 3.5159523 1.2557435 -5.5026894 3.2722933 -6.8645225 7.7607074 -5.9563355 1.4241501 5.715943 5.1884594 -2.70816 3.956565 3.5327654 -1.0405076 3.4216163 -5.275834 -2.1594515 -4.203157 -1.5963537 -3.1542683 -2.1241193 -4.15061 4.4783144 0.31170952 -3.9246035 1.3439145 1.1030791 -0.60437447 3.142068 1.216214 0.23779282 0.7133734 1.5020262 -0.50673443 -3.6354198 -8.017976 10.560314 8.030408 5.9717746 -0.18612047 -4.1276674 -0.6966391 0.19580899 0.7401826 -2.9110584 -1.2872125 -5.8697414 11.3755245 -3.7568908 -1.790634 -5.5429497 -0.82117265 -0.2944451 0.9642188 2.3670225 0.62662524 0.76902556 -3.6917243 -1.2986627 0.7720138 -8.648691 -7.935307 -3.6908026 5.887546 4.0262194 -1.7156829 -6.813882 1.9364523 1.4697561 -3.761808 -2.7145212 -2.420804 -1.4552882 8.698286 -4.888503 1.6400946 -0.31450382 2.9054434 5.0019126 3.3782876 1.5029304 -3.4776258 -0.614619 9.056214 -8.844887 5.7841244 5.487018 -4.9077997 2.5520012 1.7305893 1.9620956 -8.808633 0.80199885 9.3413925 5.723924 0.12579238 -1.7518475 2.9685025 6.731694 -3.3278978 -1.1096859 -1.5777062 3.7088141 6.919779 -6.430848 -2.1015272 0.46940744 -6.77508 2.5465388 6.0337663 -2.960863 -11.978485 2.9197314 -2.3970525 2.8195026 6.31671 -0.5271058 0.96207243 -7.439042 -5.436421 -0.4793465 -2.2448502 -2.8429997 6.1503425 -3.6165216 10.466079 5.9495544 -2.63716 -5.1417785 0.2654743 1.5100724 5.4184093 -2.3190243 1.3281815 -2.173072 2.8006775 2.8162503 -5.2070317 2.8331566 3.9456515 -0.43197775 -7.286001 -2.6747065 4.8632393 -2.2473738 -4.3725343 1.0580702 -0.24713969 2.4846642 3.626028 -2.404002 1.1545522 -0.4666608 -5.632589 -0.09884173 3.7953222 -3.3101797 0.4646663 -0.580537 4.004053 -5.9279623 3.5836356 3.8405492 2.1519318 -0.27243704 -2.0442064 -0.7457648 3.9754114 3.0876884 -1.7412264 4.3849144 0.20239936 -2.2226896 4.1867104 2.474976 -0.18856487 2.7417912 -1.5113 -2.7711263 5.273604 -8.213509 -5.608152 -1.1807115 -5.461273 -2.9166913 5.642629 -1.9087216 0.22817123 -3.5729265 4.0502 7.3610706 2.010559 -1.7394207 -1.7897172 2.343958 -3.2431703 1.9292771 -1.4555142 -2.8663423 -0.42441133 -5.9422665 -3.9783576 0.10161388 0.8096054 -1.8453679 3.7740407 -0.082186475 -2.3165417 0.489542 -0.16586238 6.2056427 4.5852566 1.1481485 -3.666613 -1.0806594 2.8453097 -6.4681463 -0.12936856 -4.5337596 -2.6658962 -4.8516307 -4.8261094 3.4540603 -7.90384 -1.6591123 -2.254729 1.5105073 1.0615283 5.008958 2.2901459 -3.7073739 0.51952463 8.891782 9.849225 -4.5574546 4.5047293 4.9654655 1.0178664 -1.1749579 -10.683796 -6.9484673 -7.063298 7.398213 5.513775 -6.072783 3.0771167 -1.2192497 7.048555 0.45803928 1.0318867 0.8257237 8.777235 -2.2215266 1.8747188 -5.72266 0.90828043 -3.3440225 2.2658563 6.202076	Mucronulatol is a methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 2' and 4' and hydroxy groups at positions 7 and 3' respectively. It has a role as an antineoplastic agent and a plant metabolite. It is a methoxyisoflavan and a member of hydroxyisoflavans. It derives from a (S)-isoflavan.
72200610	5.6864142 18.744694 1.8855358 -1.6105778 5.99489 -25.713406 -7.7350674 11.938012 12.472087 10.920177 8.308597 -14.837732 -6.64767 14.045713 7.148419 -6.480404 5.1576576 -3.5205743 -29.811152 12.0451565 -13.195293 -14.855404 -20.358675 -5.9699306 -12.765838 2.7386088 -3.14201 11.019428 -1.2734425 -13.71167 2.0602715 0.93103606 4.2053766 8.358686 19.394135 -1.0037351 1.0164346 12.663282 3.4082804 -3.7676072 -14.528812 5.8393626 -0.09242995 -5.2018633 -9.894642 0.0333966 4.5153904 0.5860475 -2.6700907 8.731096 17.09517 -6.5044413 10.697497 5.669608 14.245534 -4.009791 -3.9694355 -3.3197172 -10.619415 -7.2522693 6.384522 -8.326182 2.9359603 6.416434 -6.790519 1.1108055 4.0170875 4.0954537 1.2537434 -0.32399365 1.4968972 4.2986317 -14.506928 3.8239958 -0.7697484 -0.6925775 -14.969776 11.676613 3.0650005 6.992196 -4.533825 -10.010986 -1.2421099 5.9277916 0.34880784 -1.7664777 14.651054 4.1413293 10.152258 -9.549681 -3.2723892 -2.9323 3.0658557 -1.0636634 -7.2700925 -1.4119345 10.0332 -1.6904079 -0.029294975 -3.0910103 6.7938724 1.8216026 -15.738342 1.0398741 7.2754354 -1.5135036 7.074661 -3.8851492 2.7690911 12.69016 -9.715239 0.31120348 -2.5761812 -3.1095257 21.64016 -3.9586458 0.028990947 0.0812006 17.127344 9.369159 15.33859 -3.1851592 -23.5202 0.3397684 10.955327 -20.431814 26.048841 11.599062 -4.147455 14.70138 6.5204134 5.1025333 -16.20261 16.490059 27.744015 5.3098683 10.229188 -1.0380702 17.759636 16.73914 1.7801601 -3.974019 5.190166 8.819726 23.919725 -9.465381 -5.403139 23.398556 -18.89007 2.6900995 15.972921 1.0557749 -21.884052 -1.2994663 -3.2730026 5.372758 19.456587 15.340958 17.070562 -7.6127243 -11.365641 -0.7106961 -18.090555 -5.4669733 6.9026256 -12.982067 32.30985 8.111808 -12.536277 -3.4075625 6.3243265 5.4301786 14.641154 -7.7707977 1.925551 -3.217906 11.912494 4.7691984 6.216037 3.365469 -4.990605 2.2393644 -6.666497 -8.268521 9.202839 -5.4551783 -1.2197769 -5.440653 0.047301427 -5.44707 16.174898 4.938121 0.5484737 1.8327484 -7.760053 5.4261284 0.670027 -5.3842096 -2.5931005 0.3605008 -2.4117334 -10.198463 7.372381 15.693733 7.3576927 5.0007486 2.2695162 -6.4211307 9.368472 13.470479 2.7697244 3.0587611 -3.8913894 5.8368826 -3.6721668 10.880255 1.4811693 6.3899326 7.2611923 -6.131382 -0.77963364 -17.556505 -6.3627167 3.6365416 -8.671608 -12.309961 -6.163587 -7.374402 5.575139 -4.203655 -0.39679676 9.498932 1.8750082 -1.5645497 -1.9648023 2.3697577 14.790274 -2.9975672 -4.632753 -7.2548513 1.232208 -8.006121 -7.4791713 -1.884728 7.6487303 -2.4606652 2.9959924 -5.367666 -2.2648525 -5.9441266 8.434526 7.8257504 3.8103085 2.6227572 4.40333 14.999138 -0.77890617 -20.065178 -6.8241763 -4.1979218 -6.7013717 -5.3391824 -0.95855474 1.1401548 1.6647363 -5.882613 2.519859 4.566086 3.5708563 0.6355815 0.63389087 6.4936113 8.288164 -2.249943 20.83793 6.203495 4.825006 -9.434024 0.32664105 5.458383 4.847637 -10.356522 -4.6460567 -0.36871138 8.279313 -13.861311 -2.8630588 -9.37189 5.510314 -4.469835 6.6206703 -1.4343886 15.083178 -5.1662188 5.4393 -12.831877 -3.1296318 2.218008 2.1014512 8.441855	6-hydro-beta-NAD(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 6-hydro-beta-NAD; major species at pH 7.3. It is a conjugate base of a 6-hydro-beta-NAD.
5288826	2.343379 4.3042636 -2.280383 0.056361236 -2.367272 -8.178674 -7.2542033 0.32378072 2.1351395 4.7966685 2.631908 -4.063978 -0.89908195 10.125343 4.9135747 0.71078414 7.4122 0.15842886 -6.8196063 5.141878 -3.812392 -4.8232784 -5.204 -2.3898094 -1.5438673 0.42263576 -0.150059 8.9516 -1.7893708 -2.2676587 1.301255 -2.472896 2.856376 4.56227 5.256043 -0.94236887 2.6272495 3.581886 -2.1701214 -1.7249186 -3.7356412 2.0917287 5.9996934 -3.9199595 2.0118039 -4.362581 4.206924 -4.7522993 0.20868096 4.158999 5.2399697 -3.703241 4.844804 -0.4638374 -0.03710495 3.717279 -5.068178 0.7788913 -3.3414853 -1.0343688 3.5707068 -3.9014652 -4.215943 6.819753 -1.4088523 -2.3535576 -0.7802593 4.181663 -0.80247676 -0.17048503 -0.31531507 1.8610953 -2.2471619 -0.80735457 2.3634715 -3.5356462 -2.7876036 9.161424 5.607005 6.8323817 -0.16120815 -1.7875539 0.034502372 3.239232 0.8981028 -5.5886135 2.555755 -4.1139245 8.915054 -3.9461217 1.4202858 -2.3454263 -1.4006168 0.5993521 -1.7744625 3.470194 -2.525008 2.0729904 -4.9273553 -1.6436073 0.64683944 -7.1195374 -8.487113 0.5509713 6.183152 3.2891412 0.996342 -5.377589 -2.2995899 0.20320754 -1.1369019 0.14429662 0.9433428 -1.8239807 10.790966 -5.8469033 0.7430454 0.59975 5.541412 5.3048363 1.8626392 0.41076577 -4.1629143 -0.37704587 7.8685555 -8.60391 8.215501 3.476768 -4.1078367 5.7674794 2.919456 3.1553674 -8.915557 3.4661806 11.295023 3.7946682 1.1731921 0.45585564 2.6569202 7.38208 -2.8450456 -1.0393763 1.2594665 2.56629 5.755256 -2.9552248 -3.8513515 3.3056357 -5.334277 2.0027149 3.5412853 -3.0450766 -9.67987 2.1924658 -0.604239 0.08333474 5.556977 2.0376163 2.644108 -3.924231 -5.370174 0.38035852 -4.6558695 -2.8326194 -0.19911359 -2.8205538 10.519429 4.439454 -5.6397343 -4.5271587 -0.63622093 3.6254203 4.702774 -0.22351252 -0.084187016 -0.6198261 -0.525862 4.28565 -3.2005966 3.8085587 2.1880288 0.7761034 -6.6758366 -2.8963397 4.5692396 -4.3467073 -4.5387254 1.5365196 -0.7362583 2.928964 5.7936544 -0.13466296 -0.023357332 0.86106086 -2.557523 1.4304719 4.7902603 -2.17138 1.1326838 3.6765244 5.363491 -5.903952 3.3494308 4.169141 3.5814145 2.2540424 3.0545719 -3.5446892 2.846367 3.967424 -0.27736938 1.8671486 -1.4423254 -2.6022801 0.8547924 1.9090661 0.18743235 -0.87045676 -1.1922398 -3.78967 4.0547175 -8.687328 -2.899142 -1.0628935 -3.605253 -6.015624 -1.087916 -2.6488523 2.1874993 0.23072428 4.840279 3.2938726 4.5008187 -0.36020344 -0.22782531 0.8988582 1.2819763 1.5224144 -3.3401258 -3.8341334 -3.1198003 -6.709813 -6.6591225 1.2997968 -0.99807686 -2.1274092 0.10867047 1.2130224 -4.658569 -3.6931152 2.9438326 5.840859 1.1563954 1.65249 0.60697657 2.4821186 3.551159 -6.474769 0.4265361 -1.4352236 -4.530919 -0.5233966 -3.7672834 -0.45800102 -7.6946034 -2.8280125 0.34020108 -0.8611138 2.9373639 3.992901 2.4896793 -3.131053 -2.615936 7.522586 6.831306 -2.4072714 1.7137959 2.9370725 -3.0391912 -1.9794211 -9.6155205 -2.706023 -4.496307 3.7036417 2.9044561 -6.3074822 -3.4489806 0.11386068 5.0671163 2.1982598 -0.05146034 -1.8507982 10.662339 -0.85094863 -1.114284 -8.311926 2.9224236 -3.8110914 2.0698385 4.3714795	Morphine is a morphinane alkaloid that is a highly potent opiate analgesic psychoactive drug. Morphine acts directly on the central nervous system (CNS) to relieve pain but has a high potential for addiction, with tolerance and both physical and psychological dependence developing rapidly. Morphine is the most abundant opiate found in Papaver somniferum (the opium poppy). It has a role as an opioid analgesic, a mu-opioid receptor agonist, a plant metabolite, an environmental contaminant, a xenobiotic, a vasodilator agent, an anaesthetic and a drug allergen. It is an organic heteropentacyclic compound, a tertiary amino compound and a morphinane alkaloid. It is a conjugate base of a morphine(1+). It derives from a hydride of a morphinan.
5283497	8.338308 18.89184 4.2512264 -11.263963 1.8162408 -13.098663 -12.066726 5.888759 -16.389109 13.050372 24.545261 -13.413531 7.4869347 1.6710742 1.4510283 -6.253037 7.0822415 14.24238 -25.390331 4.8195553 -5.3984265 -3.4585488 0.3416179 -20.624828 -11.426609 11.812146 0.8987966 23.517574 -11.188508 -12.456466 1.228291 -10.250509 -7.7777114 9.615434 26.456282 13.582105 -3.5135727 23.415287 -1.7199861 9.4050455 0.8043099 -18.92307 -6.035391 -6.9473906 -20.661995 3.8031409 -1.0660462 5.297923 -4.6655955 10.020934 18.894897 10.394836 14.758873 11.696467 8.616068 -15.038844 -1.2293609 -0.17776294 -1.6651039 -10.961637 -1.4005789 -20.66832 1.9755692 27.81765 8.1497965 2.646405 3.6815014 -2.6212397 11.870605 -14.281476 6.2196765 -2.3295188 -11.47312 8.080636 -3.1872442 7.4067254 -8.266736 19.064064 8.238921 6.2120323 -10.180088 0.6810919 3.9436514 19.994238 3.7450492 -0.9220401 3.285675 3.1924946 26.681686 -17.992323 4.3394384 7.667509 16.41896 -6.0553713 -6.154896 -2.2469895 3.1850476 -0.9932429 9.747331 11.892648 12.312995 7.290572 -11.4260435 -2.40203 -18.344448 10.110283 2.8897686 0.49812937 9.732737 19.846617 -11.820432 3.6467326 -23.167025 -7.6151414 1.4745129 4.423805 -15.517116 12.013449 14.998705 17.855017 29.642782 2.8642464 -3.310203 1.3112149 18.165956 -40.191124 22.475271 29.188364 -5.778908 23.155434 22.74593 -16.292767 -10.341284 9.998173 19.919178 -7.743603 9.165298 2.871836 26.483547 8.71599 -8.19108 0.2856049 4.4584684 9.649088 22.606882 -32.693005 -8.509445 26.541176 -19.975742 -0.20957747 3.5936115 -1.0554364 -20.045935 4.553445 -8.438859 7.254425 6.2234497 23.046963 32.558784 -6.772855 -22.39788 9.145005 -9.90574 -12.142582 20.161762 1.6485093 10.389977 20.87175 -9.680255 13.365773 6.244808 17.543024 -1.083221 4.1981444 -2.240359 1.2442963 29.676756 6.918859 -16.95426 -15.538904 0.15306152 5.6439877 -9.442686 -1.1728829 17.042725 7.426078 -4.877623 -2.587764 10.583669 14.173592 5.1228333 26.29188 0.9173632 -4.0483675 3.0074518 9.945482 10.045068 10.12705 10.000947 5.4486895 -7.4568377 0.9278601 7.547067 3.2115443 9.604099 -10.472422 0.6020559 -7.9033227 3.7371473 -1.2529955 -9.750146 2.3127735 13.405524 -19.310865 3.3560586 -3.9155827 -1.4295034 -10.027308 17.53722 -7.8839717 -9.230166 16.67127 -12.128863 9.092864 -36.84176 6.9785943 -17.517899 -3.4999714 -10.388352 11.785966 9.170121 6.5985246 -5.444265 -12.150314 5.3575435 1.6611501 25.870352 -4.537928 -15.916665 -8.954497 -3.2907612 -3.0006666 6.18808 -6.395255 4.2091618 8.664529 -2.055336 -2.1219325 -6.7023196 24.108797 16.13225 1.8516529 -1.2408987 2.2351818 8.550553 -8.740144 16.726332 -13.26514 -17.680824 -9.862302 9.034296 -10.2203665 -5.2410884 -10.251069 11.9968815 0.6326364 11.006733 -9.383238 17.203407 -6.8637223 -11.580691 -3.6437516 2.3419273 1.0417253 1.022997 30.12907 -4.4232583 -5.399461 17.310839 -8.155932 -9.878619 5.4594603 -10.151715 1.0865471 17.995422 13.174677 4.505917 -10.777777 13.353266 12.63658 11.69702 3.2765958 12.420454 -3.3821375 11.83323 -6.789316 4.2647767 2.5444329 2.6862016 7.21549	1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a tautomer of a 1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
122164856	3.884882 7.163331 0.7096437 -5.037374 -1.145157 -8.355358 -3.8483832 4.02404 -2.9776728 5.2365804 4.1165886 -6.358601 -1.2313246 1.9109428 -0.63880265 -1.4009202 3.9344616 0.78507185 -11.678374 4.2894845 -6.7223816 -9.184629 -3.692197 -9.881084 -5.0653114 7.332747 4.604641 10.33109 -2.7373765 -6.046402 -1.1821796 -5.825597 -0.43409428 7.5965405 10.07317 4.152793 -2.0666242 9.306078 -3.1877074 5.797822 -4.9946623 -4.3686566 2.9232824 0.3541665 -8.547994 0.35581252 -0.83151543 2.6374452 -1.6578057 7.3292003 6.72695 0.79674923 6.9110026 4.1083336 4.9979587 -2.0894225 1.3741765 1.2801352 -0.54641604 -2.8165736 1.7247512 -8.357554 1.1684233 10.036739 1.1942602 -2.7271004 2.1321042 1.3375121 3.1243167 -6.2185154 1.6721969 3.7012649 -7.2619567 2.3617048 -0.5032538 -1.1013385 -6.153881 6.6224704 1.9023523 1.9859761 -5.7323937 -5.3263736 0.884107 5.766764 2.8442929 -3.5798001 1.7525631 1.4563069 8.622137 -4.6822 1.6392567 3.6602762 3.9101985 -0.03137489 -1.6353792 1.9425057 0.92156327 -0.5422634 0.21279293 -0.37749153 5.211026 -0.20469244 -7.034573 -4.0398135 -0.93707824 4.3059173 -3.3237226 0.034176454 1.7441173 7.812775 -6.622063 0.1945467 -5.835495 -1.5130911 3.9818668 -3.2042854 -1.8888607 4.4686174 5.7794175 6.7926846 9.305836 1.4389539 -5.6870127 -1.3609911 4.6805124 -13.172514 8.624944 9.186199 -5.0705376 5.4616303 7.883493 -2.3179536 -7.22685 4.306397 9.341922 -1.3772969 3.8254704 1.3910565 12.827865 3.8888574 -2.9196692 0.5947383 0.76293445 7.1578093 9.48401 -10.218887 -4.279878 9.155183 -6.67326 2.3870296 2.2254956 1.0094218 -9.806475 1.2256824 -2.4542892 1.3912765 8.044555 8.814587 12.771475 -4.067925 -13.488228 3.156079 -3.4907153 -6.0001807 3.0397193 -2.2284617 9.040172 7.259131 -7.064744 3.9652646 0.95473987 8.618796 0.9402532 1.1893464 -1.5043331 0.0071444213 10.987085 7.5275474 -5.689418 -6.43802 1.9683594 1.1770339 -9.074826 1.755356 6.318012 1.4683715 -2.9487567 -2.7347445 3.8486078 6.907418 5.868022 10.492229 0.27626336 -2.0856094 -1.077446 5.30902 4.4174886 5.011522 3.6661587 1.066549 -2.0747223 -0.24724486 4.071216 4.6294007 2.9323947 -3.5070813 0.5181301 -1.6978045 2.0502777 2.175566 0.71241015 0.24464513 1.9637396 -7.1612062 1.8829476 0.56169456 -3.9340172 -5.5526342 3.7764401 -3.900824 -0.38214073 3.0515623 -3.718407 6.2329893 -12.278205 -0.93868864 -5.8061857 2.33627 -4.521948 3.3413458 3.0350802 0.12999803 -2.1126552 -3.0435855 1.8619982 -0.18532419 9.865301 -1.3171431 -4.9611464 -3.864115 -1.4895872 -1.451421 0.35752892 -1.6120409 4.8961 0.91991234 -1.3077648 -0.30323848 -3.6775277 2.5125356 8.246731 1.6121337 -3.8185008 3.277928 2.579515 -1.0128098 8.056734 -5.285866 -6.6732345 -2.7786844 1.3655827 -5.616747 -1.573165 -2.439734 2.5970364 1.7617102 4.334157 -4.432095 7.7357826 -2.9686491 -3.577082 -0.04594077 2.7862751 1.5444266 4.5297127 8.247202 -0.97930944 -3.6753106 2.4114742 -3.0437942 -5.0075808 0.49181426 -0.47051078 -1.0455008 6.361259 -0.93179613 -1.9238482 -2.6725864 7.4785495 2.3882256 6.0787497 -0.65055513 9.581229 -1.8797078 0.3868952 -9.259429 3.513922 -0.56900525 4.7691474 4.7943926	6-oxoprostaglandin F1alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 6-oxoprostaglandin F1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-oxoprostaglandin F1alpha.
70678773	0.056071654 6.7036333 -1.201132 -4.757203 -5.466566 -12.70335 -2.7881505 2.1188135 6.210601 2.4742174 5.5497394 -8.304088 -2.0209115 13.066577 4.3887773 -4.0701065 9.23274 -2.0305617 -19.049747 5.945197 -3.1172216 -12.093469 -6.295497 -7.5642543 -6.0376635 -0.66047746 2.0183191 13.293916 -1.696787 -4.2009993 0.55413175 -3.3846152 5.2376986 8.4500885 11.425359 5.0192275 -1.0037293 6.806467 2.0472217 -0.12847392 -3.710614 1.555471 -0.46046543 -7.282064 -2.2232888 -2.0213168 4.081593 -0.95970726 0.32360005 12.473736 9.26926 -3.7125235 8.404233 7.685214 8.069058 2.5297122 -5.2092395 -1.0053295 -4.2178154 -2.084437 2.1254778 -7.1129146 -2.8397014 7.779549 -4.8071966 0.4529378 4.8290305 4.460503 2.4537733 -0.2716182 3.99578 2.197573 -7.9340096 0.3391571 -2.236348 -6.034194 -14.091262 12.952581 6.5871377 6.598437 -6.817363 -8.411162 -2.3954875 3.9333975 3.304338 -2.9492161 2.0825477 -0.8692405 10.474584 -4.1185412 -3.253966 -0.51309186 1.5690417 1.4286872 -2.3050714 1.5327904 7.2359533 2.7372391 -0.62293684 -3.2187157 5.498654 -9.433253 -13.589241 -4.8533163 3.4707396 4.764172 -1.2261859 -4.582935 2.7075408 1.416243 -5.803741 1.9213641 -2.5155034 -1.6715912 8.780762 -6.671025 -1.9736689 1.4394954 8.419769 9.567589 9.838206 0.80730337 -4.6627374 -3.6887202 6.7471256 -16.728535 13.817567 6.9293303 -8.122832 8.096892 4.6178527 1.7412621 -13.071786 7.6832004 19.628145 5.200422 3.2798717 0.15920264 15.113676 13.095541 -6.967751 -2.3103065 -2.5625653 6.840965 13.785236 -13.473572 -4.7825737 6.859923 -11.25985 1.6076611 5.376234 0.4003845 -17.604235 3.2505672 -0.49917495 2.826956 14.031163 6.8517838 11.240527 -8.167412 -16.362568 4.2968144 -3.7746644 -6.530609 6.2237 -5.962024 18.154348 10.7192545 -8.376414 -1.5161787 3.6253595 8.577918 6.1384287 0.31641743 -3.4638202 -0.8537575 9.801018 9.815715 -3.6963818 -0.031199276 -0.29376978 0.05511798 -12.374772 -3.0139177 3.9000556 -4.0647917 -4.3732243 0.92680055 3.2643492 2.9181504 6.3592234 8.055591 3.744577 2.3895965 -3.457617 1.6469209 5.718253 -1.7817953 0.61616033 0.6301711 -1.2242364 -3.9549894 5.546993 10.590777 0.75362223 -0.07169315 1.1627393 -0.4873255 4.881978 6.123197 -1.666097 3.2550945 -2.058431 -5.436342 2.264776 2.2261386 -0.081230275 0.74584234 4.2871847 -1.6588999 0.8680484 -2.815224 -6.851426 5.9420266 -9.081895 -5.0145373 0.9045815 -0.5728995 2.6740463 -1.9592705 4.075117 6.38939 1.1289198 -3.261598 0.9171529 2.5199366 5.398888 -2.2369428 -4.968339 -5.099067 -1.9514084 -4.3311825 -6.220494 -2.198973 3.5584872 -0.8942554 4.1267 -0.057551503 -3.4670053 -0.34110314 4.395181 4.3552675 -0.92512363 2.5039606 1.0010017 2.1356747 5.055279 -11.1337385 -1.3558326 -2.8579125 -2.7504163 -9.405411 -1.2156621 2.7397373 -3.9543233 1.8721994 2.800784 2.9522955 5.662958 1.1685556 0.61868775 -1.0728276 5.8997865 9.908121 11.385604 4.9430532 2.1895928 0.4141589 2.7497895 -0.29477566 -11.891255 -2.0463066 -7.0044675 3.306462 9.10999 -6.9530315 -1.1238525 -2.7529268 11.491816 2.4047146 7.2541633 0.2961192 14.145178 -1.8418806 2.10253 -11.965828 1.3896542 -2.7357407 5.730648 6.1537423	Mycophenolic acid O-acyl-glucuronide(1-) is a carbohydrate acid derivative anion that is the conjugate base of mycophenolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a mycophenolic acid O-acyl-glucuronide.
444693	-0.3278967 0.61623806 1.8002207 -1.2800659 0.7758397 -0.6174846 -0.62789875 0.851358 -0.47181702 1.6248894 1.5674324 -1.1191485 -0.6833277 -0.12679471 -0.2017582 -1.0077711 -0.8680158 0.11547451 -1.0730379 0.16441819 -1.7272758 -0.86342317 -1.9266907 -1.4950719 -0.06857402 1.0863605 0.13886829 0.8438114 -0.6167748 -0.8007891 0.16113526 -1.7301636 -0.57672685 0.47673735 1.6433365 0.3673929 -0.63309306 1.8503261 0.178788 0.057239294 -0.7571346 -2.555553 -0.3350488 -0.1534046 -1.0957259 0.9549582 0.7497855 1.1568738 -0.19129029 2.1064472 1.0890927 -0.39652058 1.4769572 0.33453375 0.20584849 -1.138473 0.7403208 -0.022440523 -0.5732626 -0.51650983 0.008404419 -0.5229869 1.0394773 0.7836839 0.14548934 0.012273595 -0.14368021 -0.7238511 0.31280813 -0.44465756 -0.12688553 0.53312474 -0.44715723 0.016503952 -0.64340997 -0.15937266 -0.6339163 1.4859548 -0.1414838 0.53617215 -0.72173935 -0.7881945 -0.07054877 0.38303554 0.18958056 -0.16768634 1.6697165 1.0622703 1.4757466 0.71638757 0.10674626 0.6913972 0.21866053 -0.5510752 -1.0714903 -0.396462 -0.06680177 0.66028094 0.08384718 -0.121834874 0.32899737 1.0933967 -1.0902493 -0.5511332 -0.19937533 0.16855828 0.93690014 0.10275054 1.0207982 0.4662552 -1.2903109 -0.70154405 -0.6035145 0.046196073 1.7247651 -0.45856178 -0.1963595 -0.30576837 0.58180773 0.86976516 2.0110834 0.4979568 -2.1617022 -0.25643831 -0.029843941 -1.8209851 1.5521324 0.9987507 -0.11587164 0.60649 1.046373 -0.07453251 -0.595368 0.64763176 0.80242145 0.6106423 0.81100816 -0.020606935 2.9413333 0.63053644 -1.3791286 0.4116679 1.0634868 1.4068263 1.5838088 -1.0266076 -0.12225184 2.121619 -1.5607526 1.2190135 1.1634585 0.8880217 -1.5614367 -0.3476013 0.0075815916 0.8976511 2.06074 1.2610797 2.354958 0.14418001 -1.6776206 0.026404366 -1.0214587 -1.0464014 1.2400694 -0.6840978 1.3141134 0.67262065 -1.5420643 1.9374907 1.314614 1.4538853 0.10269998 -0.7930671 -0.075229086 -0.58477783 1.9003325 1.0566459 -0.9839945 -2.1641102 0.11509773 0.16247548 -0.56591547 0.02341747 0.39220357 -0.29121307 0.4554029 0.10150735 0.81852007 0.60086834 1.1405063 2.63477 -0.98972964 0.9553926 -1.4243395 1.1532469 -0.37743884 0.8817996 1.0117772 0.80308473 -1.3947626 -0.23246339 1.0876076 1.6964303 0.05411242 -0.49513173 -0.24561745 0.2128852 -0.07870437 1.0871736 -0.59469515 0.09042524 -0.1571123 -1.3792557 -0.90334845 -0.41393465 -1.0591173 0.17844029 1.2987429 -0.8917825 -0.18026519 0.79915947 -0.2976012 1.3873849 -1.3458327 -0.77806205 -0.90604 0.32886368 -0.57695794 0.25217104 -0.6184092 0.28377846 -0.41108882 0.22357786 0.35470298 -0.3906162 1.625571 0.2566687 -0.2119176 1.111374 0.7051221 0.11054407 0.19029112 -0.60616595 1.2528971 -0.15822558 -0.8627284 0.39912915 -1.1928275 1.2040061 1.2165471 0.08417556 0.40125987 0.62851316 1.0642375 -1.1028934 0.41352344 -2.757171 -0.13939479 -0.16376708 0.36316633 -0.5590846 0.12541492 -0.45557085 1.2118227 0.07808983 1.115927 0.09592439 1.8285202 0.34122396 -0.7511744 0.6786627 0.3581193 -0.22841482 2.153325 0.6373255 0.5168576 -0.9024967 -0.25474694 -0.017256096 0.0093975365 -0.68616104 -1.2394874 -0.8040502 2.4232655 -1.085192 -0.48573536 0.04479903 1.4998621 0.9596422 0.99453294 0.16338442 1.0580137 -0.8214288 0.50633013 -2.0961318 -0.38987532 -0.26897523 1.1371436 0.6589606	Ethanolaminium(1+) is a primary aliphatic ammonium ion that is the conjugate acid of ethanolamine arising from protonation of the primary amino function. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of an ethanolamine.
5280954	0.67391443 9.23817 -1.5573354 -3.5006564 -4.0460544 -14.770931 -13.738227 -3.7693892 -0.42199075 4.1679397 15.4518 -12.241099 2.1049864 24.751799 8.159293 1.9196682 12.744987 0.6152159 -20.693878 17.6045 -5.4240146 -4.8515244 -1.61334 -12.034633 -9.7771225 -2.810263 0.3593365 22.844494 -3.5028234 -3.2873147 3.6326506 -1.8126025 5.280188 11.783876 10.555369 3.1525674 0.20435405 8.254555 0.7756796 -4.5553036 -2.4538143 9.531317 -0.30266067 -8.901665 5.701623 -13.10623 8.565162 -9.435404 4.5946903 8.342374 11.585496 -9.20626 5.276983 3.968008 2.4815817 1.560595 -6.659834 -2.3649478 -9.049248 -3.5437777 -3.4597454 -2.1755188 -8.720385 15.570293 -2.2511904 -5.4230046 0.7248828 2.822404 6.202134 -0.18112321 0.11824831 4.69032 -5.857244 1.9067439 -1.7066398 -5.6844373 -18.433256 21.849981 11.971499 16.291122 -6.0742807 -9.609886 -1.1570039 5.623302 3.7385752 -8.33254 -4.6286573 -8.336721 21.958908 -8.56307 -3.9956114 -4.636146 2.5209901 3.7448895 0.1834816 4.7201834 2.3595867 -2.2662816 -2.7339826 -4.1844115 2.8709302 -13.981979 -13.653324 -6.264291 7.666424 8.177624 -0.33279306 -19.337572 -1.9178317 10.2989235 -5.3778763 -5.135309 -6.8998675 -1.2685074 17.087025 -8.23685 1.6949301 5.079263 7.9596825 5.509299 8.289135 -0.92951643 -7.1665463 -2.2448707 15.65653 -21.988222 18.799 7.691508 -8.682208 9.232323 7.1022415 0.25093138 -20.517187 10.454023 18.243214 7.840527 2.6815355 -0.9485879 7.507948 16.23616 -6.913601 -0.92496884 -4.2350388 4.4557686 15.507443 -11.632475 -5.7857966 7.9072857 -8.088787 6.434654 7.3628607 0.551492 -20.3011 3.9165776 -1.312125 4.695616 11.418283 4.11984 10.682277 -13.015995 -18.148804 0.33382055 -6.734071 -4.90586 7.46394 -9.86262 19.574564 15.010054 -11.619599 -3.603049 2.044895 6.3091536 7.9241257 0.25546664 3.6543138 -3.1970348 6.1296353 10.316153 -5.600362 3.1475768 7.098345 1.4445611 -10.028666 -4.0908847 8.813293 -8.698386 -10.049994 2.362261 1.2748325 3.6226165 7.9135947 -0.58392465 6.44403 -3.6922772 -3.9412148 3.2819839 9.352087 -6.544704 2.0721889 3.4706073 7.230887 -4.195062 6.9499383 7.0853796 5.511657 4.1453333 -0.086329445 -0.7150522 6.125557 8.336995 -2.3393373 4.0718665 -0.5302738 -4.1726503 7.7673903 4.7815504 0.5277034 1.7205511 -1.8909667 -1.6325355 8.997586 -11.987392 -9.242165 -0.50042427 -10.621225 -5.022561 4.3952656 -2.6579754 1.6233317 -3.1337588 7.2053843 11.889301 2.700771 -5.281045 -1.190195 4.234508 0.37640414 0.67035794 -4.3274927 -3.9555352 -0.12891886 -7.8270707 -4.321754 -1.3076 -2.2333245 -3.2735422 3.5166092 0.9057456 -4.8679943 -1.6112425 2.7839534 5.956436 7.873492 -1.2072672 -3.7229931 3.7496617 3.633421 -12.871384 1.680171 -5.5466404 -6.5738134 -7.0545425 -11.164237 2.7501853 -12.056009 -0.82447445 -3.9246917 0.29021752 2.9879534 4.6250057 1.4540391 -7.913865 2.6682272 12.498463 16.967691 -5.7500772 4.7298036 1.9909465 1.4010191 -4.539242 -19.242035 -8.748959 -14.575839 10.752707 6.8852882 -9.881145 4.685005 -3.148135 8.849149 -1.9778297 1.4456081 -1.35881 19.969604 -6.240402 3.2197337 -11.340664 -1.1559722 -3.7699072 3.6529906 12.900968	Rescinnamine is a methyl ester, an organic heteropentacyclic compound and an indole alkaloid. It has a role as an antihypertensive agent. It derives from a hydride of a yohimban.
138453916	0.589645 1.6281836 1.097634 -2.8334465 0.42898625 -5.0760884 -1.9593213 1.956611 -2.114207 1.3247651 2.8108807 -3.842289 -0.9477917 -2.0224626 -3.0881267 -1.0468525 -2.7264738 0.16261014 -3.4992435 0.7437099 -5.510823 -3.2988563 -3.4984696 -3.8917217 -0.64412004 2.5225875 0.78659254 1.9102397 -0.16418724 -2.5649948 -0.7050843 -4.375272 0.20577258 2.7427344 2.3579006 1.1276695 -0.7945891 2.165511 0.46911883 3.9578884 -1.8411385 -4.925462 -0.5441006 -0.36666647 -3.4931026 0.9733001 -0.48062724 0.97951484 -2.0397863 2.6081917 3.0909162 0.29687542 2.0841937 1.8159316 1.6087971 -0.21431023 2.356264 -0.9338068 -1.8846748 -1.4076995 -0.5965932 -1.1633328 3.3713021 2.6225088 -1.4221598 2.0616803 2.2901225 0.40527254 0.8487989 0.3573895 0.51335555 3.1713939 -2.322871 -0.7164363 -2.9055724 -0.20972702 -0.9141095 0.48478785 0.7822852 3.8295712 -3.1429799 -1.5000197 -0.70737976 2.4108155 1.7552673 -3.112314 1.8211638 3.6665494 2.4531372 2.2139027 -0.41310334 1.1637666 -1.5163125 0.24549873 -3.590573 2.01621 -1.0675014 -0.12868546 -1.517207 1.392311 2.4641094 2.0158434 -2.1248605 -2.1061532 -1.0139968 -0.96396 0.15881068 0.07436173 -0.6452627 2.4747384 -1.7478863 -2.6195445 -2.0530703 0.5442408 2.3420818 -1.2777152 1.1254729 0.61453027 2.4879959 1.6961216 3.049372 -0.44701487 -4.0974035 -0.3695578 -0.8466298 -2.9455466 4.004198 4.8437266 0.10208442 -0.37090075 4.7912755 -1.1269046 -2.4616697 3.0751965 2.1478174 0.094798684 0.4070744 -0.21525784 5.6290326 -1.6989039 -0.36765346 -0.59741896 2.0220854 4.08475 3.6078928 -4.274157 -0.42430997 4.3114367 -2.2188232 0.65228915 0.19391412 1.6157193 -2.7176116 -0.13604558 0.7116002 0.5945891 4.850475 2.0705197 1.2705501 0.7642736 -3.230627 1.0386122 -1.5930066 -3.9643703 0.7605681 -4.3293834 4.566977 1.2550315 -3.117042 1.7347591 -0.94281846 2.7555313 0.74839365 -1.7119912 0.80442035 -2.740113 4.838931 1.7729777 -3.4953568 -7.03091 3.8366244 0.82297343 -2.1059766 -0.3368484 2.9446304 0.83261466 -1.8933003 0.66709566 2.736823 3.5140934 4.4661026 5.6949024 -1.0415797 -1.8170764 -3.9514139 1.3566769 0.16696334 1.3091774 1.1014514 -0.37238067 -2.864106 -0.7966135 1.5080302 2.2955441 0.64365447 -0.9566162 0.9964972 0.51944745 1.5015693 1.5881534 -1.4458716 -0.14003935 -0.0056448635 -1.1568035 0.8454617 0.4634596 -3.259654 -1.7588136 0.8701439 0.55581474 0.94204116 1.0502331 -1.0480857 1.4366847 -5.7579637 -1.3353486 -2.1774232 -1.3330463 -2.5698895 3.1200705 -0.56984824 2.5780804 -2.3930025 -0.68068725 3.3445837 0.47926775 3.8677142 -0.25315082 -0.411832 1.5453649 1.2131363 0.58767164 -0.37962428 -0.14264692 1.8094913 -2.1908407 -0.8247075 1.2684734 -3.7443666 1.0671842 3.0743737 1.6305912 -0.013782162 2.4488554 -1.1251276 -1.0157474 2.5472465 -4.592688 2.0605476 -0.05820611 1.7260646 -1.364915 1.5164175 -0.9081715 2.195861 0.6095833 2.573714 0.3602997 4.623453 -0.7088968 -1.5195544 0.37401938 1.796496 1.5748651 5.0815516 -0.21553202 1.0015497 -0.41675496 -2.5897918 -1.31704 -1.9485263 -1.7714937 -2.5094213 -0.6301399 4.1658306 -0.2562431 -0.81667924 0.90891975 1.3832295 -0.44112527 5.875615 1.794301 1.9811615 -3.572713 0.051609337 -3.5946634 -0.08258459 1.2841492 2.3884573 1.480062	4-chloro-L-lysine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-chloro-L-lysine It is a conjugate base of a 4-chloro-L-lysinium. It is a tautomer of a 4-chloro-L-lysine.
131801206	6.10231 24.022928 2.3886223 -6.0241947 6.500996 -26.576515 -6.5841293 15.1972 3.0067437 17.89704 17.515026 -16.812098 -1.2969234 12.527501 7.9852366 -9.242351 9.915029 1.3101313 -38.90329 15.488543 -20.817585 -21.498697 -20.150373 -17.688967 -17.416576 10.95967 4.275003 22.897152 -6.933478 -17.742634 -0.3357389 -3.2482595 2.9335375 18.476757 24.22936 9.196226 2.2603936 23.06718 -0.7002979 3.7514176 -12.6201935 -0.60477734 -2.6136236 -9.994386 -22.055252 -1.0532258 7.235048 0.6114185 -2.6611912 13.666649 23.789732 0.037680015 16.684372 12.557439 19.815096 -5.841204 1.8224987 -1.7421882 -8.79588 -14.546926 6.354169 -15.673535 9.751398 20.245129 -4.2277737 -2.5253356 7.138122 4.479116 7.1495805 -0.29100385 1.1596017 8.393475 -23.310003 9.086944 0.8737867 1.9026158 -18.973763 14.067657 6.65651 7.723523 -8.75949 -10.254591 0.98469293 12.394869 3.518821 -2.8827233 13.456408 5.3644695 20.3549 -15.423502 -3.1021426 0.578986 11.575189 1.9797643 -7.6032844 -0.14444652 13.544674 -1.5469584 5.5886464 2.1992302 9.923739 7.4708056 -15.708786 -1.9676529 -0.3389001 -0.46304715 2.313455 -1.7743118 7.9940343 25.355228 -20.306213 -4.955225 -16.379118 -4.313132 15.081123 -2.232614 -3.4845722 3.8338253 15.581186 16.37589 21.881367 -1.3528126 -26.785324 -1.2425805 16.097893 -29.708578 34.107304 19.254091 -6.497905 25.662792 18.48749 -0.8647377 -20.401941 20.684088 31.922153 1.3257173 11.022595 2.2255363 30.564627 20.234089 -2.3083751 -6.3690357 4.72976 19.503624 31.813194 -26.169428 -8.592647 29.076632 -27.481506 3.8461738 17.899858 -1.6735704 -30.174578 4.419943 -10.485893 6.217598 22.772442 23.78596 29.51422 -15.0445175 -19.318508 3.3277042 -24.749111 -12.350967 12.464898 -11.339209 32.805004 16.06663 -19.615065 -0.9069302 7.2605896 15.226946 13.37415 -5.031999 2.1527753 -7.0405746 27.673954 11.278615 -4.1332054 -3.6406171 2.2372177 -0.35740104 -9.961345 -3.105177 18.967775 0.99514514 -5.066277 -3.3080258 4.562371 1.1525823 16.688873 15.262789 3.7035317 -4.362479 -4.826152 9.927361 6.1248517 -0.45203456 -0.55943966 0.11471994 -8.995005 -13.576219 13.442287 17.801733 4.3601294 1.80268 3.2186248 -7.0633526 12.080025 11.981023 3.7842996 7.1591 4.1604543 -1.5624157 3.063651 11.413891 -7.2209535 6.2282925 13.497248 -4.963879 -3.912346 -8.436362 -11.248566 10.392983 -22.787935 -10.605071 -8.823098 0.91232467 -0.31651813 -1.3908676 2.788247 13.784467 -6.6634665 -8.70024 -1.5392118 2.5575829 23.752151 -5.263234 -6.697485 -9.381856 3.827797 -1.6000687 -3.136979 -5.366216 11.392195 -2.1296606 1.5028281 -9.191699 -6.1118093 0.10461248 18.853373 9.809479 2.5052354 2.866117 0.5214396 7.6694016 9.917163 -22.575575 -10.031524 -5.8991 -3.096408 -12.056445 -7.729959 -3.1257312 5.38924 -4.2086554 11.015274 -0.8636793 11.668863 -7.0305767 -2.80122 5.2303276 12.053078 -1.98047 22.694185 10.015069 -3.5136704 -13.152205 3.5235362 -0.76307136 -1.9583306 -5.337749 -7.7624836 2.5144794 16.145542 -9.029445 -1.3712785 -7.22805 13.241271 -1.898362 13.58109 -4.4842014 19.637672 -5.7907495 4.115162 -19.724031 1.9811853 7.441664 6.6562123 10.3132305	(9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoic acid. It is an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid. It is a conjugate acid of a (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA(4-).
126843459	-4.0713654 19.94928 9.973177 -0.7185931 3.1135442 -49.507282 3.948609 -0.0861336 29.450247 9.1468935 -3.5493944 -13.0504055 -25.489214 18.5047 11.860436 -7.111009 12.666101 -18.729578 -59.401726 28.130407 -14.361651 -33.38459 -26.285355 -13.36296 -23.210066 6.881904 3.541016 14.442166 3.1357734 -12.075109 4.589706 -2.7172992 8.072351 21.81869 42.958096 -1.0774162 -12.485217 25.374653 4.729754 0.25424272 -28.59484 7.4303203 -6.08739 2.93606 -7.6283646 1.0130638 -3.186886 16.943232 -2.5555725 50.73574 15.623823 -7.2789493 22.853144 1.8683285 35.169746 1.5714273 -9.221861 20.896963 -9.314455 -5.9569674 7.658139 -18.156996 1.5984311 14.416827 -13.809534 -1.5905644 8.7023735 10.52541 -2.7191262 -18.0824 1.6048028 12.471497 -21.173983 11.62501 0.63433444 -16.475182 -39.62807 29.827957 -3.327445 7.530974 -20.174053 -17.799273 -11.439128 7.2975397 12.767632 -4.300705 21.345577 8.11813 18.959091 -9.585934 -2.220478 -2.080323 -3.0645387 5.4801145 -3.8565605 -14.937215 18.524185 7.272838 1.1195136 -7.644186 22.537758 -1.2820244 -31.976505 -0.7231825 22.469154 11.763971 -0.24295494 3.3849874 4.1841774 10.173607 -16.88548 15.612012 11.229352 -5.9279513 35.753532 -23.375912 -11.093175 11.385987 25.512867 19.75064 24.530853 8.795805 -30.785885 -8.855971 13.185021 -49.0146 38.138504 18.82159 -30.821268 18.553663 0.40663314 6.2950068 -25.732147 38.02552 52.911545 13.082993 14.105159 -7.1219845 35.334957 32.416557 -22.04646 0.64555615 10.500935 9.627405 54.026966 -17.854658 -20.780268 39.622543 -31.572264 7.7156467 24.675524 10.383982 -20.127535 7.1548004 -2.6271262 18.310623 45.81602 24.469967 46.439068 -10.346953 -43.757305 2.5909364 -19.794065 -1.0497034 14.769675 -6.674133 70.884895 17.323673 -23.91533 -0.6405041 19.491653 26.250687 19.587202 -8.363666 -7.249232 2.3841705 30.07856 27.63841 -8.670356 -4.8116274 -26.056042 5.739767 -25.093243 -1.634395 4.725025 -8.497579 9.69327 -21.317066 8.073986 -3.010064 16.874342 14.144337 5.133184 17.106308 0.30225393 18.719658 3.7612221 3.0839088 4.9689116 4.7358685 2.1077576 -2.9408925 14.425373 33.30975 13.968393 -2.914621 -8.386166 2.5660546 -1.8884984 21.277336 4.0765796 -6.3256655 -20.167381 -11.847058 -11.957343 19.678629 -5.5182805 0.26609266 11.622709 -16.117607 -6.983891 -5.7681384 0.13027619 22.911514 -10.920184 -25.485817 -24.46886 6.085736 12.676527 9.843552 1.2768483 7.6924615 7.6354246 4.7121215 -6.3222075 4.0891566 30.02502 -1.2808235 -32.82569 -14.20305 -9.154651 -5.5150423 -1.7493976 -3.003846 21.364836 5.4897165 3.6059651 -17.289724 -5.3559003 -5.0569167 8.682755 7.2522893 -16.484274 13.594448 18.019625 21.143932 0.19388929 -38.733147 -16.115738 9.249598 -18.304388 -15.588982 7.418989 -2.1582737 6.640194 -11.890702 18.675089 11.212182 22.29675 -4.028048 0.93402404 3.5380595 2.84929 1.1888626 38.66722 35.982716 -3.0976965 -18.081463 15.898797 14.803374 3.9174106 -10.767012 3.8087637 -1.7464463 25.00936 -22.004423 -14.470969 -10.776547 29.39549 8.281553 10.007766 -13.155225 41.798336 -3.053148 11.931744 -34.215797 -5.130638 -10.6084385 19.962614 9.335017	Alpha-D-Glcp-(1->4)-alpha-D-Galp-(1->4)-beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-GalpOCH2CH2NH2 is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a hexasaccharide consisting of alpha-D-glucosyl, alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues, all linked sequentially (1->4). It is an alpha-D-galactoside and a hexasaccharide derivative.
11150163	0.8655051 4.260617 -2.4839315 -4.795866 -2.2195268 -3.178271 -3.2549982 1.0763689 -2.2054882 2.2375042 6.3897524 -6.377378 2.4558952 6.7388296 1.3627775 -2.7093275 2.750041 -1.5216582 -8.726122 5.337783 -2.4626923 -3.2499492 -0.5464854 -3.998913 -1.7858008 -0.95266473 -0.11521372 7.435747 -1.6880059 -7.0791874 0.90496325 -0.4978215 -0.9494711 6.341854 1.7469488 5.3472576 -1.0712651 6.18176 -0.95541996 1.9714729 -0.72308064 3.6554742 1.5940378 -5.4971223 -1.5953292 -2.1543612 4.1238203 -3.4623039 1.3462765 4.157386 5.2198267 -2.1878529 2.0037725 3.3088393 1.507838 -0.37703794 1.2399408 -4.449015 -3.6584978 -0.9122916 -2.6860723 -2.0999563 0.68333554 5.2637687 -3.7910378 1.6260082 0.5317304 1.6402617 1.2922759 1.7592077 -0.22209297 2.5492964 -4.490456 -0.22320347 -2.5096662 -1.4084061 -5.107609 4.328065 5.029187 7.660738 -1.0970663 -1.9620209 0.67768145 2.4679067 0.56468487 -2.5296 0.60536695 0.8346324 7.0540876 -1.9851041 -3.8357165 0.4068569 0.45766383 2.8882945 -0.013081595 4.2856417 1.911624 1.0458062 -0.18017696 -0.28243136 -1.2543762 -6.22695 -4.02579 -2.1330554 -0.19547114 0.33444005 -0.26192302 -7.83473 -0.5443254 3.8695903 -2.7660375 -3.0621586 -6.3967896 -1.6695292 2.236033 -0.94071066 3.6460137 3.277527 -2.0109258 2.485251 2.8504245 0.6698091 -2.6990883 -1.8755875 4.075377 -8.860472 7.673914 2.18538 1.1683913 3.7743464 7.684266 -0.24080572 -7.9515796 5.76686 3.8490453 2.1366234 0.14216062 0.93655205 5.798311 4.791822 -3.8921366 -0.05250244 -5.7649946 -0.8544832 7.3295784 -8.530657 -1.4655659 3.734331 -3.591329 1.4684871 2.6912308 -2.1863036 -8.43925 2.5528064 -0.5453929 -0.9802401 2.900257 2.4636517 3.4298315 -5.179866 -5.2591233 -0.5732355 -5.2907295 -3.2629385 2.2341385 -3.1082354 8.446627 7.5938473 -5.3396583 1.3480214 2.4164655 2.6306398 4.2454267 2.8622968 0.6872386 -4.311227 6.643087 5.9779105 -4.781245 -2.978849 5.4874554 1.9386714 -2.9702878 0.7180228 2.2398686 0.35905358 -6.724422 6.0414033 -1.1245997 2.0655193 3.793446 1.8974327 0.5224917 -3.7364228 -0.8262788 -4.1123757 1.6988113 0.065986305 -0.09770839 0.67307144 -2.351212 -3.3310442 0.8461007 3.7862415 0.35706708 0.7446668 1.6447864 1.3156211 3.563682 4.758748 -1.4807024 2.6067898 1.7746675 0.447757 1.9472141 1.41779 -3.2665071 3.9037604 1.5523432 -1.2515315 0.24333885 -2.6247005 -5.3602405 0.52010417 -7.4499874 -0.007999808 5.4075785 0.41500032 -1.1582023 -2.101571 5.5439906 8.327857 -2.8343873 -4.839874 0.18941122 2.1349797 -0.8164624 -0.14589548 -1.5320163 -0.30084407 1.0839669 0.78861564 -0.91595185 -0.047460556 -2.4333992 -3.8909292 1.7782114 0.9114177 -4.3439713 0.595855 0.0837558 2.4885354 2.7349758 -2.0439045 -2.0631468 -0.26499653 0.93277603 -1.1505998 1.2291528 -2.965834 0.9116324 -1.939204 -2.7617378 2.2346942 -1.4060751 1.3897636 -1.0856508 -0.73780537 -0.9449514 1.6881975 0.06932819 -2.3318098 2.568564 3.2519126 7.385373 -5.2260027 1.4334053 1.599545 1.4388103 -1.2074971 -7.7190104 -3.4456851 -4.8272653 5.5465684 3.7447252 -0.95848805 5.0083857 -0.08377884 3.3142076 -0.7167141 3.7540703 0.47785452 6.998865 -5.479127 -0.51701754 -6.5649657 -0.513401 2.603086 0.5540682 4.9017305	Metalaxyl-M is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the more active R-enantiomer of metalaxyl. A systemic fungicide, it is active against phytopathogens of the order Peronosporales and is used to conrtrol Pythium in a number of vegetable crops. It has a role as an agrochemical. It is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate, a D-alanine derivative, an acylamino acid fungicide and an anilide fungicide. It derives from a D-alanine. It is an enantiomer of a (S)-metalaxyl.
518982	-1.1258072 1.971171 -1.129645 -0.7277699 -0.22149335 -1.4423453 -2.596498 -0.31098092 -3.353342 2.134176 1.5773609 -1.0078723 1.3307954 3.4921944 1.3731633 -2.4188437 1.2194153 0.74550617 -4.437853 2.8831105 -2.1076648 0.30752632 -0.16926497 -2.3562677 -2.3878624 -0.517265 -2.3459635 2.9537156 -0.5638785 -3.5360947 -1.4043448 -0.070903204 0.7052406 2.846505 0.9578056 0.92496955 2.1603045 2.6287394 0.10062717 -0.3162396 -1.5049005 1.6710056 1.7936809 -1.991654 -3.6369436 -2.3023381 3.8428729 -2.7075098 -1.1221783 -0.30818933 4.4110837 -0.5519433 1.9011037 0.97150755 -0.4942971 0.32866192 -0.4864662 -2.8313303 -2.9635155 -1.279968 0.42662948 -1.3957413 0.6411164 4.339012 0.00882004 1.9285735 -1.0054587 -0.42374352 0.36608988 0.103110716 -1.9148716 2.5141098 -3.5709372 0.88479036 -1.123457 -0.03567066 -1.0985445 2.4789014 1.3531998 1.8042971 1.3745079 -0.413406 1.122327 1.3389535 -1.4574599 -0.5856546 2.801868 -0.9545642 4.7209888 -0.52105063 -2.04852 -3.5007882 0.2628858 -0.294862 -0.94074166 0.79604614 0.95792973 -0.10358434 -1.2828861 0.42367965 0.6721185 -1.1983805 -0.13224751 -1.4182568 0.1481319 1.7475185 2.638644 -2.3162053 0.75709134 4.081921 -1.9529 -0.5007677 -4.9356265 -2.606398 1.502178 -0.43749166 1.440373 0.48264822 -0.28672373 1.8058627 1.2954605 -1.2496389 -2.041854 0.5247412 3.66376 -6.1796403 3.1874852 3.619354 2.0073662 2.34634 3.829764 -2.0484052 -3.4012117 1.6807308 2.2218344 1.2764275 -0.8290539 -2.1474113 0.63692075 -0.17304957 -1.3926523 2.8156478 0.8292957 0.74423206 5.6824493 -4.5179973 -1.3279146 2.1632159 -3.832883 0.948639 3.4253256 -4.4649916 -4.301538 2.0565803 -2.5883374 0.26675227 -0.2750342 1.8905046 2.2697146 -3.5530376 -0.24222817 -0.49783313 -2.652196 -0.4314716 1.9211644 -0.7887274 6.2851233 2.8280504 -1.5487373 -0.46195954 1.851355 0.68986493 3.1603744 1.2318463 2.5724664 -3.8709316 4.521515 -0.42060077 -4.2431045 -1.5115397 3.8397505 0.5681103 -1.1143274 -1.0352058 2.5285509 1.5212492 -5.3941493 3.1091375 -0.3083783 0.33513576 5.577747 -0.38797876 -0.9999292 -3.4774535 0.21761331 -1.6099055 1.2146028 0.66650516 0.67825806 0.4623813 -0.57901835 -2.7095299 0.59784824 1.4731867 0.14982897 -0.7315449 0.5162265 -1.172545 3.167601 2.0183706 -1.0010052 3.8068156 2.2516942 1.0538614 3.1346161 1.8373144 -3.1659164 3.6165066 -0.16108957 -0.3991821 1.6309952 -5.294642 -2.075257 -2.362492 -5.6746655 -0.020560399 3.2230067 -0.9866898 0.30136317 -1.140034 2.4348743 6.1957626 0.5198557 -1.9724545 0.13748497 1.7449949 -1.589259 0.37838912 -0.50917137 -0.18240725 1.7481501 -1.6904324 -1.1948993 0.7285438 -1.8356493 -2.535284 2.3683534 -1.2159628 -4.272667 0.70712924 -0.30993903 3.0244021 3.587739 0.01714082 -1.6677052 1.0884502 2.1157756 -1.9302071 -0.0937661 -3.891839 -0.98839724 0.043442495 -4.461246 0.8847931 -1.032654 -2.115116 -1.3142333 0.7608111 0.6787257 1.9898295 -0.3299128 -0.6212672 2.672127 2.8957984 5.110313 -3.2322147 0.8311971 3.495078 -0.6100306 -1.1524677 -2.813903 -3.0439491 -4.2062893 3.934071 2.2963498 0.5504784 2.8798604 -0.46371454 0.5472789 0.39113918 2.8739696 0.44449732 3.5270038 -1.771481 1.8841794 -2.7542768 -0.59014344 2.9455333 0.37363815 1.1229494	Benzyl trimethylsilyl ether is a silyl ether that is benzyl alcohol in which the hydroxyl hydrogen is replaced by a trimethylsilyl group. It is a silyl ether and a member of benzenes. It derives from a benzyl alcohol.
12205373	0.4034158 0.0385354 -1.2619516 2.898764 -4.7988105 -1.8188082 1.1825233 -1.0017543 -1.8257524 7.733639 0.60610366 -2.294085 3.0078964 0.65543514 -0.31656846 -0.13113636 4.6389446 -1.6421851 -5.7317243 1.6711782 -2.610416 -1.8647486 -0.7501111 -2.9366357 -5.264008 1.9209177 -0.748394 4.0496917 -1.4125634 -3.9540577 -4.0153856 2.8584836 1.6988733 6.73509 1.9701425 0.14173883 1.7749625 2.1528869 1.2320622 4.3224177 -2.0939567 -1.9214383 2.0008435 -0.043187924 -3.3093853 0.33984232 2.5671892 -3.4205484 -6.0830555 -2.6052728 5.697986 1.5756419 2.4655292 1.3936403 3.9749997 8.381945 -1.1452589 2.2636502 1.0034442 -3.6784077 4.1439743 -5.2971954 2.3738315 6.7258596 -0.6401984 1.0193584 2.2767196 0.63899386 1.0371629 1.1059163 2.1607208 2.7995257 -7.3835025 0.79467404 -2.379798 -1.2110523 1.2000724 -0.9658877 3.5916195 -0.41342553 -0.10984689 -0.40281087 1.1130633 3.7821512 0.66101086 -2.0267222 2.9670393 4.548832 3.4189832 1.9033267 -0.8385491 -3.8669906 -0.014718508 2.221709 -3.4662733 1.1218194 4.691246 -2.1441708 -0.12696919 3.6176326 6.0035634 1.543047 -0.24086715 1.0642382 -1.60678 0.032641493 -1.0757428 5.810339 1.6002903 7.2264633 -2.2990522 1.8394474 -3.553963 -4.086833 -2.4290035 2.9493895 -1.4318353 0.09387726 1.5568446 1.4012733 -0.54134035 -3.0640745 -2.2664497 -2.643339 -1.8411901 -0.5060791 3.4786909 3.4245055 -0.2920174 6.2659507 1.0278116 -3.4960387 -3.951401 1.2879004 2.7416322 -0.3378281 0.22171327 0.95910835 3.525199 -3.877504 -2.725713 3.0859482 4.4947267 2.449156 3.9144773 -6.2148175 -4.337432 3.8823662 -2.6307817 -0.040109545 -2.7447107 -6.061904 0.42664993 3.9910955 1.2868763 3.0421963 1.3817365 3.531815 0.6238351 3.2048936 1.883106 0.48641104 -3.5660012 1.646836 -4.5437403 -0.56160235 6.8136 4.215806 -0.42019743 -3.2562206 1.0255215 1.6290637 2.4806767 0.42295986 3.4789727 -4.1911345 7.6805 1.550179 -2.983899 1.1335367 0.84181786 0.13952346 0.054564208 -2.0065253 1.6222798 1.9384332 -5.3511705 0.9820571 3.141054 -1.6958888 5.7665462 1.3673759 3.23032 -3.1209812 3.4476573 3.8844414 3.8588815 -1.6091173 1.9858465 -0.17215203 -2.677611 0.6485846 3.1482735 0.8043427 -0.09777737 -3.9173665 1.1166992 -2.5827997 2.4842267 0.05303442 2.406616 4.803195 2.608142 2.8131962 6.4243903 4.3977747 -4.3068547 3.6552105 4.0823298 2.473549 1.3149273 -4.117449 -1.2606927 0.43870008 -6.2202206 -5.111102 -2.1905327 0.43624043 2.281783 2.0306096 4.5362563 7.0678587 -0.033108234 -0.3033021 1.365051 4.5942607 -0.8529578 -0.31107152 -2.0364578 -4.3282657 1.694498 1.9576509 0.34738868 1.9743223 -3.2392366 -1.8863313 0.61860543 -2.1208274 -4.0913076 -0.8046717 2.0387547 4.0180717 3.487585 6.0050826 -2.6820476 1.9992254 0.4464842 -2.0963383 0.8261988 1.3093777 -0.4330504 0.87792873 -2.4764245 -3.736805 1.3502672 -3.3593545 5.2859025 0.26291466 2.9572964 -2.2938359 -2.705923 2.0381155 0.7424903 2.5987046 4.538503 -2.8998127 -3.7889888 3.2645476 -2.7056756 -1.9907509 -4.2707458 -1.6479474 -5.6656413 -2.532445 1.9049451 -1.5380526 -1.6500041 -0.6657395 -0.168891 4.6738315 6.401922 -2.0102186 3.2781997 -1.5743339 -1.3986025 -3.9157627 -0.089206435 8.694479 8.327985 -1.2602302	L-alanine-2,3,3,3-d4 is a deuterated compound that is L-alanine in which the alpha-hydrogen and the three methyl hydrogens are replaced by deuterium. It is a L-alpha-amino acid, an alanine and a deuterated compound.
9864776	3.1736314 5.135401 0.5622519 -3.1681604 -2.734284 -5.24511 -3.1567402 2.482652 -3.034934 7.2101345 5.160612 -4.9856367 0.7857027 4.5398045 -0.41340053 -1.6592622 8.891788 2.8621936 -12.03254 3.231415 -4.3254356 -6.638214 -0.4344969 -10.102863 -6.3773923 4.6218834 2.2961721 12.973263 -3.345606 -4.7020197 0.047463983 -3.4596417 0.26219553 8.439926 9.7890215 4.387219 -1.4571571 9.024764 -2.8096642 4.4165063 -2.1455166 -3.7718525 2.9116561 -2.057597 -7.3508434 -1.2591972 1.0105876 1.1739459 -0.07355131 6.5523667 6.390899 1.2663909 7.195225 3.4705224 3.1736097 0.5607587 1.2016331 -0.81238145 -0.7964997 -4.1876197 1.2300909 -9.066096 -0.0072728693 12.10746 3.0195904 -3.6842773 1.7442888 2.2422829 4.32185 -4.9403834 0.06309226 2.404438 -6.296323 4.019124 1.5122842 -1.0814477 -5.0996485 8.852745 2.8737478 1.4115124 -5.18235 -2.2651854 1.3739686 7.0201373 3.2794871 -1.9209218 1.9118655 0.07578692 10.920652 -6.748461 1.628731 3.872513 5.47005 0.1499881 -1.2523282 1.7547653 1.1878225 1.2441868 3.565127 1.8427489 3.8496833 -0.19619858 -5.0906653 -1.5732278 -2.3679838 5.3860984 -1.6202624 0.80149 2.684386 10.315461 -6.5687056 0.116604164 -7.569638 -4.193332 1.7175708 -1.3273214 -2.4229276 3.8958673 5.113243 6.4604187 8.5857725 2.0920947 -3.4158573 -2.0621188 4.8660803 -14.481531 8.8891535 8.265055 -2.79206 9.572018 8.450915 -4.5447593 -7.103242 4.701767 8.943559 0.18506235 4.515446 5.135684 10.71446 4.9910703 -5.9673114 0.12177949 -0.2249169 5.8203716 9.551627 -11.848832 -5.7445774 9.420515 -7.8130183 2.5719576 1.7770233 -1.6642251 -9.35392 4.065676 -3.8652275 2.1062422 5.0835853 8.362379 13.305628 -4.4761696 -11.32862 3.6178367 -5.3799915 -6.2403173 2.1528568 -0.19954804 9.560872 10.310227 -6.782077 3.0437973 3.0517178 9.890705 0.114531055 2.1873376 -0.6228165 -1.8076353 10.326345 7.4918146 -7.3364105 -3.7855844 2.9458158 -0.19168812 -6.9108763 1.4175413 5.872639 0.4870886 -3.0548756 -0.26478216 3.7794425 5.7242804 2.7805195 9.467678 1.7254212 -1.589383 2.130103 5.5339947 4.3368173 2.5660582 3.764067 3.3861752 -2.3101509 -1.5751755 3.9756145 3.8165581 1.1077732 -2.818867 0.029557731 -2.0666988 1.1536427 0.5589057 0.23645091 1.4090899 3.8273773 -7.373665 2.1294062 1.3297418 -4.026445 -3.1168685 4.504113 -2.1593182 0.49366924 2.5550733 -4.340803 5.3065057 -13.270599 -1.1903222 -5.4744244 1.9968379 -3.4192073 1.9727229 3.9581363 2.086582 -1.153007 -3.5839689 -0.4662411 1.5350268 9.163137 -1.039322 -5.050148 -4.6591544 -1.767954 -1.4633696 0.54650223 -2.19812 2.5306265 2.7476351 1.2465441 -1.1014425 -3.686208 3.1656044 6.627324 2.8357959 -1.7197471 2.6355681 1.592421 -1.621506 7.0255013 -6.636514 -6.6746845 -2.5911317 -0.021837637 -3.9168386 -3.3307967 -3.4752347 2.214929 -0.589599 4.230517 -4.5667715 7.4734874 -1.617945 -3.8016028 -2.289097 1.8865435 3.1319268 3.592692 6.8530097 -3.6784532 -2.799883 4.0898395 -4.467676 -9.63428 0.03317381 -5.8070908 -0.52401876 6.4534945 0.14416465 -1.010309 -3.7514217 8.57143 5.487302 5.832279 0.21687521 10.666668 -1.3058761 1.4599532 -8.868713 4.6382117 1.1945206 4.47756 5.676972	(11R,16R)-misoprostol is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8R,11R,12R,16R-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is an enantiomer of an (11S,16S)-misoprostol.
46878412	1.1348538 7.797115 1.586134 -1.4847074 -2.286755 -7.538232 -2.6678116 4.081471 -1.2118232 3.4214444 6.3962965 -4.9337873 -1.5434206 3.219845 0.36259753 -1.856793 -0.07133585 -0.036238313 -9.194084 3.1150205 -6.7067156 -5.5712686 -3.7587383 -3.5033243 -5.1908846 3.1802113 1.2086399 4.104204 -2.8866048 -5.854211 -0.8973459 -3.3728395 -1.7954651 3.7543237 6.4298 4.59688 0.06383491 4.511721 -3.161887 1.7870733 -3.7899926 -1.6607636 -1.6934434 -2.682476 -4.145475 3.1664937 2.498748 1.0146652 -2.6261783 2.2009313 6.9126444 0.2242926 4.0445747 2.207305 4.6289687 -0.86622536 0.89238596 0.706395 -3.728376 -2.7132096 1.0993696 -4.9022274 3.471021 4.677281 -0.2438882 0.5084165 3.6114647 -0.054688968 1.0704114 -1.725649 1.7750826 4.235367 -4.357136 1.1426435 -2.2506254 1.0956962 -4.6867914 2.0018992 1.4300591 2.316138 -2.5859308 -4.1711526 0.5016749 0.6371121 0.6947171 -3.2738962 4.9278955 3.214154 5.3159685 -0.20240065 -0.78672713 -1.4499632 1.6048175 -0.7087302 -0.8181173 4.0515256 3.1543577 -0.07133172 0.16199473 0.29343343 4.655758 1.6788307 -3.9378178 -3.6763797 -2.0395613 -3.4968426 -2.1181483 2.0761569 2.0564134 2.0818162 -4.019768 -4.2918377 -4.3819056 -0.6748988 4.159791 0.5491209 -3.0885565 0.30541068 3.3865917 3.212017 4.945985 1.7784927 -7.3375945 0.49164277 2.3019576 -4.7110395 5.8972735 7.297278 -2.0132594 3.0519042 3.8236954 1.8848698 -4.354034 2.5651116 5.5909076 -1.6275495 2.0660415 -0.93501985 8.058837 0.99457896 -0.8860246 -1.2573252 -0.4584118 4.2614894 6.41186 -6.1337805 0.88003457 5.425231 -2.7049427 0.57243437 2.2907882 0.67574036 -8.170562 -0.6662915 1.767648 1.8957939 3.8741317 5.1833 6.0265303 -1.6367389 -4.1593747 2.9173858 -2.5282793 -3.279994 2.799251 -1.0777448 5.150991 0.25805604 -3.416556 2.4951978 1.5866876 6.8088436 1.7613295 -2.9185321 -2.8015203 -0.19409864 7.8398404 4.909057 1.0974354 -5.311799 -1.9063319 0.0054488853 -4.920489 0.64030296 1.8166701 -0.78847295 0.883863 -0.51151323 3.6687417 2.0287774 2.019154 6.229241 1.3464072 -1.3292798 -0.35812646 2.1219904 2.5935445 1.1350113 -2.2748928 -1.1246648 -3.4376054 0.36862957 4.1041584 2.4898803 4.234244 1.322376 -1.1154504 0.6659825 3.6469636 1.7455318 2.6748002 -1.0597657 0.35425186 0.00075760484 -1.9618906 0.63901234 -0.2551076 1.258405 5.9269676 -1.5617713 -2.4683022 0.1373994 -0.6503627 2.935641 -4.5258765 -1.7313533 -2.240183 0.84589344 -3.6957285 2.5011563 -0.15222603 2.7479055 -0.91782546 0.14564596 3.113374 -3.9174156 3.9866266 -2.452025 -2.8946292 -2.9519246 0.33985364 -0.3348155 1.3742079 -3.745919 6.6748996 1.6878971 -3.0271146 0.11158393 0.16767862 2.7255497 3.7237031 1.3755298 1.5349175 3.4199066 0.4323997 -1.2431114 1.9033829 -3.543802 -1.7770351 1.4622393 2.9789872 -1.6864436 0.28862372 -2.5190015 1.3820201 0.690528 2.3588696 -0.638914 4.401813 -3.032811 1.0411568 0.7556571 -1.2662842 -2.556975 6.359243 6.124316 0.09893219 -5.288634 1.8848361 1.1884058 0.30263913 -0.75203794 -2.6117992 1.0189906 6.725917 -1.6921761 -0.99340206 -0.6241468 4.318737 2.1815157 3.6130855 -0.1903145 4.8620343 -5.460242 -0.13572173 -2.638708 -4.1193256 2.361107 3.0067272 2.8597236	2-deoxy-D-glucose 6-phosphate(2-) is dianion of 2-deoxy-D-glucose 6-phosphate arising from deprotonation of both phosphate OH groups. It derives from a D-glucose. It is a conjugate base of a 2-deoxy-D-glucose 6-phosphate.
319979	-1.5398128 2.8185055 -2.2918308 -1.2900662 1.3627105 -3.672362 -4.249645 2.3865926 -0.11862674 1.188338 0.99992406 -3.5114243 0.47108728 2.1441135 1.7998242 -0.635867 0.643106 0.35453874 -5.295279 2.0832489 -2.2835093 -1.9157463 -0.26386875 -3.1944633 -0.0022398382 -0.10611051 -0.9765406 2.4731462 -1.7853857 -3.383426 0.17832135 -0.54388374 2.3643646 2.7911944 0.44854623 2.7143629 1.4106667 1.5815403 1.1205578 0.79300636 -2.3785574 1.899102 1.028988 -1.081526 -2.3424602 -0.3051198 2.6914256 -1.3396697 -0.9349572 1.1594052 2.7033465 -0.2441516 1.7489218 1.6611577 -0.9519834 -0.38506493 -1.247214 -2.1050184 -1.9338777 -1.4154496 0.11768353 -1.6143962 0.610298 1.1068548 -2.4062986 0.8951429 0.37356335 1.4033625 -0.9324731 1.7220701 0.6510218 1.5028803 -2.1803024 -1.056164 -1.6999465 0.5310359 -3.1822414 1.7330537 3.4295504 3.9737036 0.9477556 -1.7055126 0.99877423 0.9869544 -0.6477908 -0.64584243 -0.05283013 0.10565314 2.6203525 -0.74913925 -2.183679 -2.2972138 -0.24112761 0.90672415 -0.038602293 -0.0012035258 0.48891288 -0.3843384 -3.2242906 -1.0939345 -1.1705062 -1.3035628 -2.3627589 -1.5808313 1.516005 -0.17815182 0.22651157 -1.661118 0.122210115 0.3358398 -1.0432168 -1.7666459 -1.826183 -1.703848 3.4211512 -1.0690095 2.4765732 2.0843933 1.9729868 2.9698086 1.1951778 -1.7628865 -3.5918884 -0.77735656 2.775618 -1.7108173 4.2781987 2.5438817 0.4864486 0.2513187 2.4308445 1.703403 -3.6394403 1.592038 3.8352547 1.4885103 -0.7993826 -2.3757086 2.9096897 3.2932441 0.57071084 -0.4296658 -0.3619059 1.2602304 4.2750173 -4.6159344 -1.0764074 1.5901779 -3.8429687 0.78436196 3.9458377 -1.5088732 -4.9293637 -0.10332976 -0.31138682 0.0046413243 3.115111 0.13525662 1.176408 -3.2560031 -0.4636824 -0.7115121 -2.190253 -0.78519166 2.1008422 -3.898324 5.724541 1.5456095 -1.5991831 -1.555878 -0.4448432 -1.8033987 4.484447 -0.68228847 1.660478 -1.0852808 2.2861452 0.44964746 -0.6247523 -0.40257114 2.6682856 -1.8837869 -2.3066921 -1.8713437 3.5022023 0.017083332 -3.1166968 0.7092084 -0.16841136 0.27562773 5.7059913 -0.34004903 0.012087122 -0.45278516 -2.7994397 -1.1420903 0.33873674 -0.963377 -0.021288348 -1.9980905 -0.33826515 -3.671438 0.09427537 1.9561149 -0.9287862 1.9391112 1.8843279 -1.0172752 4.5900683 2.6691132 -0.37153125 3.835625 1.5252429 2.6239843 2.8930724 0.8583419 -1.6046995 1.4857798 0.12864192 -1.6806691 0.7113481 -4.5125537 -4.679239 -0.13767065 -3.660461 0.11919338 1.7210147 -1.3629279 0.7927869 -2.064623 -0.31981492 5.027228 -0.4225088 -1.2008051 -0.20397246 2.121094 0.08122501 -0.003980452 1.1338763 0.14375678 0.1329975 -2.4281495 -2.3549623 1.4173998 0.28772515 -2.5888333 3.2416787 0.74010587 -1.8123052 0.23995867 2.4260721 1.4619724 1.3999987 -0.41228202 -1.9487908 1.3502972 2.188107 -3.6202297 0.39941326 -2.77035 -0.45779952 -1.2776628 -2.0405133 1.8182795 -2.0797303 -1.2030898 -0.33705127 0.71314645 0.6606008 1.9429555 0.8294539 0.9365233 2.070985 4.217266 4.7492228 -2.6416256 1.9085402 0.85220987 -1.2474432 0.025057822 -1.4997228 -2.617865 -0.043941535 2.4893193 2.0574474 -2.6757147 1.9442075 -0.85156596 -0.097004 -1.7870471 3.2563381 -0.012095109 1.9434496 -1.4432136 0.20371301 -2.4498982 1.1990002 0.36059555 0.41742194 1.6405433	4-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 4 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It derives from a 4-aminopyridine and a nicotinic acid.
24778745	7.377141 11.233768 5.1901145 -14.646774 7.666416 -11.803329 -6.0291195 12.798898 -10.647238 8.434487 15.994718 -16.998428 4.445605 -2.591913 -2.571944 -10.711855 -3.010352 13.310884 -24.003828 -0.4042738 -10.999521 -9.393072 -0.1928454 -25.772806 -9.341761 16.895964 -0.6529807 21.770254 -13.723819 -14.565861 1.1861463 -11.849338 -3.9135897 11.937575 17.83451 13.829313 -10.075189 33.42746 -3.9321117 14.669613 -6.520562 -18.407827 -4.091159 -7.859021 -24.255856 1.4336604 -1.8288507 5.348111 -1.7004688 10.43173 18.93648 6.0395017 15.158236 9.801403 13.589439 -18.028074 2.6186619 -3.7561538 -1.7864332 -9.052071 -2.9003067 -23.976685 3.5065615 27.49721 12.2348385 3.2231092 0.00947012 -4.643309 11.337968 -6.793474 -0.72611004 -1.9062488 -12.233752 14.388838 -3.4846222 3.5209265 -7.85128 13.722656 4.2246017 6.264114 -14.069506 -3.1448605 0.16733603 14.419699 3.4110217 -0.40090883 10.322379 8.863315 28.137789 -13.267368 3.2575326 13.566367 15.50232 -4.1719584 -2.2632043 -1.0066215 8.515617 -1.3047587 14.281853 16.490751 13.189207 10.896619 -9.738702 -1.2555344 -23.742813 10.115138 4.598968 -2.447764 10.254202 23.707212 -12.707478 9.9335575 -21.358274 -3.6221256 6.261364 5.0875206 -5.3125014 7.909435 13.700474 19.370909 28.464834 5.9493923 -15.920164 -0.44662336 10.079826 -40.62048 20.800299 28.0453 3.341718 18.63812 25.378288 -16.82416 -10.324251 10.360689 17.003326 -3.0710826 11.729763 6.837823 31.32148 1.7689676 -15.171274 3.3679094 0.34278777 10.010159 27.344126 -34.30955 -8.169481 27.282774 -20.357296 2.6356797 8.73932 0.64099735 -19.770697 5.035735 -12.351949 10.666458 11.999882 25.627378 35.70341 -2.947255 -22.664127 8.515379 -15.070262 -17.098867 19.42826 0.2788162 12.873863 23.307243 -12.174775 17.7855 14.114583 22.742302 -2.2929964 3.828423 -5.361771 -2.1548724 35.196045 10.773827 -24.937767 -27.946264 3.0929146 4.7882566 -11.5089035 -2.0224445 16.274483 10.198938 -7.201355 3.254464 10.31917 18.549961 8.051104 31.925707 -4.928126 -2.9206173 -1.0932375 1.9017588 3.2100823 15.672911 9.683973 4.594701 -17.663324 -2.952208 7.9491262 7.4976687 7.312975 -13.622047 2.0569751 -0.24455065 2.577176 4.1127815 -11.605305 -2.7542384 10.0126295 -20.064182 -2.0236683 -0.97534585 -13.034632 -1.3896995 23.705324 -7.127132 -8.1732025 14.254839 -13.221254 9.369784 -39.98903 2.2684875 -12.795177 -0.12677398 -11.727748 14.799519 4.621304 7.672116 -12.027841 -13.257442 4.459915 1.9954032 27.66968 -1.2454586 -12.151171 0.60036975 -2.0202043 -4.773426 8.375493 -8.032064 8.225061 7.147324 4.476409 -3.9231296 -6.8290663 17.514305 11.559249 0.5755399 -0.60684955 2.4698758 3.756134 -5.3098216 13.132985 -17.496931 -14.915725 -10.7625475 6.4409685 -13.014037 -1.2370183 -12.11746 17.59266 -0.7817069 1.5597849 -14.435458 16.801506 -7.975348 -12.758431 -6.7034383 6.9997907 4.713137 5.048592 27.168806 -8.48473 -12.683285 16.220137 -9.915844 -8.564239 -3.8484263 -10.143059 -4.603609 19.0369 9.336353 6.539241 -5.697297 12.995284 10.697223 20.254076 7.4493227 13.88153 -2.976197 12.156606 -16.149033 7.3403864 3.3702638 9.502498 13.004412	1-hexadecanoyl-2-[(15Z)-tetracosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (15Z)-tetracosenoyl respectively. It derives from a hexadecanoic acid and a (15Z)-tetracosenoic acid.
6912	-1.5717297 4.909785 2.049128 -3.0869563 -2.4220831 -5.707484 -2.3946004 0.9928853 -0.6146295 0.9741821 2.7890587 -4.5117407 -2.5690672 1.788074 -0.24432877 0.46056446 -0.48046368 -1.6270679 -7.520165 2.8769298 -4.1099796 -3.8665142 -1.790907 -3.4310865 -1.4057682 1.9320477 1.2315586 1.8343911 -0.8903327 -4.5063243 1.4387705 -3.2494032 -1.7702196 2.6232297 4.0515013 2.852738 -1.9781886 3.7173326 -2.3640902 1.1172752 -2.5293376 -1.1962968 -1.0658582 -1.5356771 -2.14065 1.0356607 -0.19588673 3.5340357 -1.3668804 5.577307 2.8537617 0.80524313 2.0119808 1.1239251 2.087179 0.06472026 2.4691489 2.8402066 -1.5596776 -2.1997786 0.0596703 -4.1033816 3.9859586 3.77144 -1.1906317 -0.4831239 2.9381757 0.30307636 -2.0277195 0.5375717 0.42746243 3.4312036 -1.8461219 0.43147448 -2.4934263 -0.21046577 -2.1174507 2.2042904 0.61660254 1.226462 -2.7242186 -2.3170028 0.26354843 1.4783704 2.326759 -2.797964 3.445842 2.7735002 5.504972 0.14961717 -0.22371352 -3.0117016 -0.41132224 0.5111396 2.2693212 3.4325671 -0.24374698 1.9598721 -1.9044188 0.3337167 2.851576 0.3127798 -3.151662 -3.218239 0.7370002 -2.4392567 -2.7806678 4.986602 0.20367321 0.095705874 -1.5398114 -2.5904303 -2.1934316 -1.6519549 3.058804 -2.1085544 -3.1304479 2.0952954 1.9152794 2.911494 1.7961977 2.7241483 -4.929084 0.23811312 0.59690726 -1.4777745 2.892984 5.058101 -2.468914 1.1314927 1.6519555 2.5079618 -2.889688 2.2791853 4.9314547 -1.01888 -1.186588 -0.25009793 7.315176 0.2793991 -3.206376 -0.47475106 0.90252435 2.6083152 5.714961 -5.0122194 -0.80130243 3.0653663 -1.8327135 1.4323105 1.1287462 0.34464413 -5.655789 1.6708583 0.9410859 1.0842307 3.567933 3.5893488 5.1170745 -1.5456216 -2.996729 -0.46196318 -1.4052124 -2.2546146 1.5324417 0.78564095 6.140157 -0.9660573 -0.53950584 3.5074766 0.6797161 4.2787843 1.8299706 -2.2462285 -2.678124 1.193163 6.0645704 5.735002 -2.6214464 -4.3880897 -2.4320982 -1.467134 -4.2400746 2.2865431 1.9852728 -0.48155445 1.5581132 0.008160025 2.8167548 1.9643497 2.193301 3.337192 -0.121218696 -0.5597675 1.3169899 2.0655565 1.5593367 1.5494897 -0.17149746 -0.88981074 0.6336943 1.5476855 2.570231 1.7862388 3.1152675 -0.8227699 -2.0382917 -0.3857385 0.75567466 0.6565238 3.358035 -0.57068664 -0.4774213 0.8585205 -1.5510194 2.41634 -1.8490216 0.8458778 3.5037813 -2.5510468 -0.84723616 0.38238603 0.85479695 3.4177692 -3.6893165 -0.8669518 -2.0429451 2.476322 -2.3428483 2.5407727 0.81120026 1.166598 -0.91211325 0.42227647 2.0938153 -3.1138568 1.7214406 0.968522 -4.1108303 -2.0130892 -0.332178 -1.1339045 1.1931444 -1.5259489 5.6452856 1.5924392 -2.4859297 -1.1429845 -0.87976 2.0169997 3.277902 1.796166 0.09748402 2.7870548 1.2070892 -2.5169644 1.384306 -2.3997064 -1.6567597 1.9502281 0.92369026 -2.336089 0.6311583 -0.18883759 0.51809233 0.8570802 2.1321435 0.14266127 3.4601545 -2.8071463 1.8751355 -0.13280904 -3.7332075 -1.0550046 5.422341 5.5992665 -1.2194434 -3.1502886 1.043433 0.83110905 -0.6795042 1.0940888 0.78091514 0.6948086 5.850375 -1.2311273 -1.8500408 0.99063706 4.5483556 1.7244183 1.9890375 -1.2557707 5.5721426 -4.798223 -0.5425794 -5.2372956 -2.5827186 0.04804653 2.4464834 2.2674847	Xylitol is a pentitol (five-carbon sugar alcohol) having meso-configuration, being derived from xylose by reduction of the carbonyl group. It has a role as a sweetening agent, an allergen, a hapten, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite.
3423	-0.8686638 6.620699 -3.3115158 -5.0170417 -0.6567684 -5.9073606 -7.0347934 4.170518 -3.6085744 0.68527055 4.855058 -6.8420663 3.815195 10.454167 3.4649785 -3.833018 4.686911 1.448845 -10.846605 5.0932474 -3.6447322 -2.08868 1.2958009 -8.60047 0.3165803 -3.5751293 0.25579083 8.23351 -3.1063335 -5.4968443 -1.4518604 -2.6689544 3.621347 4.668027 0.4812025 7.8676577 4.0383058 3.6394205 0.41831037 1.8094357 -2.264835 3.0100057 2.088975 -7.476027 -3.7964482 -3.2088501 6.898638 -2.453783 0.12352656 4.1889644 8.159086 -1.2620615 2.339265 5.315555 -2.2648008 -3.750103 -2.5800202 -8.481467 -5.9455523 0.42261052 -2.0403113 0.07445816 -0.71665823 3.2857711 -2.139034 4.0086374 -3.0581746 2.4306703 -0.31861395 3.3050215 0.4497929 4.0801573 -5.250049 -1.3715396 -2.6639802 -1.1714151 -7.051775 7.1494746 8.159328 11.195516 1.9565165 -5.244078 2.6969097 2.5777788 -2.7171388 -2.1564004 1.2002146 -3.1666827 7.948764 -2.3421807 -3.2884586 -3.280195 1.3583099 2.6929395 0.79507685 3.087346 0.8524534 0.47557575 -7.1828322 -0.9514351 -2.747733 -5.797449 -7.039391 -4.265441 3.4365597 0.6756023 2.7462363 -7.5709743 1.73355 1.400646 -1.1886374 -5.1174164 -7.7796965 -3.1602957 5.869421 -3.8348312 6.9373546 2.3831685 -0.09116008 6.577604 2.2292929 -1.5567095 -6.2820964 -2.7812274 8.576963 -8.7280445 7.428302 3.8312082 2.6422856 2.6222491 9.462963 -0.1228161 -11.412714 4.928021 7.095293 3.3581688 -3.232762 -5.3323164 4.4902234 9.206191 -3.216181 -1.8088576 -3.6050103 3.9568965 11.787525 -8.474559 -1.2773817 2.4173179 -7.4838305 3.006689 8.549646 -4.236144 -17.089087 2.243148 -1.6540895 -1.6534909 5.545052 0.5915212 2.513991 -10.394426 -4.265575 -0.42908582 -5.086584 -3.7505617 6.714129 -4.24733 11.586501 6.4522343 -4.99858 -2.6882186 -0.6262255 0.3872989 7.695056 -0.37163225 4.0437965 -3.8081267 6.3232803 2.2383194 -5.239783 -1.5314121 10.696491 -1.6095823 -4.9383574 -1.6534883 4.7239156 -2.2419415 -10.644749 5.2419877 -1.6862254 0.6935079 8.075141 -0.31693086 -0.9011819 -4.365327 -6.7705836 -3.4980135 3.0929546 -1.5650043 -1.0052531 -0.8743382 -1.4698323 -9.916325 1.5319206 3.6482668 -0.9200963 2.005247 2.8194196 -2.3535807 8.311124 5.1885695 -1.1473877 8.716713 3.3518791 1.7523041 6.6715136 0.9870881 -3.9876008 4.391341 0.92391276 -3.0781639 2.3634238 -7.1687293 -8.517026 -1.5540671 -10.875668 0.7121319 8.361272 -3.486132 1.6210951 -5.426367 3.6720762 11.29237 0.35715795 -3.7090566 -1.5727401 0.3909107 -2.0516098 -0.47232214 1.8715311 0.6679483 1.5244323 -4.7054324 -3.896396 -0.08454628 -1.5131311 -4.624042 4.7978144 1.3538035 -4.7653766 3.9074771 2.664213 6.518738 4.3047233 -3.1473887 -5.070899 -0.13079625 4.3358407 -5.423834 2.3499112 -8.517759 -1.0768553 -4.792881 -7.5290384 2.339389 -7.893775 -0.00036533922 -2.2706678 1.5689546 0.47107837 4.1669903 3.057709 -2.382931 3.5500305 10.147278 8.289133 -7.1897163 3.3190923 6.3705063 0.48716536 -1.6107097 -9.9548435 -7.371602 -7.4421067 7.793789 4.4303446 -3.0878472 6.835539 0.025876775 5.2956448 -3.101871 3.041045 1.7764388 7.42958 -4.5684013 1.7653009 -4.9489794 2.149099 1.6688813 0.13966285 6.6663694	FPL 64176 is 1H-Pyrrole substituted at C-2 and -5 by methyl groups, at C-3 by methoxycarbonyl and at C-4 by a 2-benzylbenzoyl group. It has a role as a calcium channel agonist. It is a member of pyrroles and a carboxylic ester.
11648928	7.132661 7.808233 -5.1901217 -3.972597 -5.4470916 -3.1282732 -10.226588 0.8975447 -2.810448 7.1505814 4.8530917 -7.110617 -2.469173 13.695481 -2.210803 1.8246338 12.31941 2.5981045 -6.2365274 6.6504703 -6.9245586 -2.951993 -15.452185 -7.546009 -7.0224504 2.3895388 2.1065102 18.183641 -2.8863928 -3.9493487 3.9560857 0.7370533 0.6368733 6.6261115 11.838174 -3.4713638 0.8507968 1.5477067 -3.623103 -1.6866176 -6.4092655 2.1457868 10.056822 0.9203913 -2.5756924 -4.4299145 5.3567367 -3.0970025 -0.7494082 4.6786094 6.5229683 -5.6574974 2.642562 0.7484273 0.22103469 4.019229 -0.07607332 3.6092505 -4.5708985 -0.23912062 3.0640981 -4.4209433 -4.2605247 12.617229 -2.572809 -0.8787329 0.25077373 4.1214933 4.4726048 -2.3747172 -2.5498972 7.345192 -6.8162675 -5.284491 3.3710518 -5.288925 -7.4098907 14.54079 8.711318 7.2352467 -8.31277 -5.761107 -0.1770393 12.758872 5.6741652 -8.535767 5.565021 -6.354285 20.616499 -11.12568 -0.0712837 -1.8416411 -3.3501878 4.003764 -8.752086 8.841285 -4.2925296 -1.0724154 -2.8514798 -2.3785398 3.2904553 -13.183473 -13.127252 -2.3948407 10.472838 3.7691457 -6.328895 -8.101755 -7.3035936 12.998056 -4.0312047 -1.303045 -0.4724427 -0.19891128 12.796121 -11.336099 1.0240163 3.0822518 9.836918 9.18895 -0.29130554 2.7484894 -5.2529902 -0.6489622 10.701687 -15.289559 18.452913 6.5679994 -0.75781834 10.555479 7.730057 2.57202 -18.40085 12.015955 15.805853 2.3030493 6.5601673 4.703694 10.653972 12.562861 -4.210351 -1.3627045 2.4279242 8.924138 2.7297018 -3.057812 -7.8800974 12.866311 -6.934835 3.3976793 -3.2922661 1.5401311 -10.51615 0.3392852 1.3823925 -7.0537558 9.61773 5.129823 9.087507 -7.434167 -14.0782585 0.8135823 -14.181299 -5.619087 -9.9085245 -9.965776 14.235412 8.018799 -5.3593144 -2.4551432 -4.339795 2.710517 5.5775604 0.38368 -4.1402245 -3.3647656 -2.721171 13.345156 -5.263271 4.1175895 3.3356745 2.2323012 -6.5480204 0.9079501 6.474081 -6.4638753 0.7354075 2.3774285 -1.4236379 3.6577158 9.87771 5.650345 8.186457 -6.321908 -3.7677937 3.498434 2.5292642 0.68025345 3.893376 7.023765 7.4795027 -2.4582255 5.094837 7.60797 4.9835052 6.9340415 3.8272274 -0.98627245 -3.000707 7.8696995 5.8018203 -2.9097936 -0.28670123 -1.1641434 6.751175 5.6709924 2.8248086 -8.530605 -6.0277896 2.1599174 10.262907 -6.873865 -4.926596 -3.8139117 -5.145534 -5.7486467 -2.3941958 -3.6334898 -5.252049 2.334349 -2.4462242 -4.8297687 3.289701 -0.23125356 3.0620947 5.7574124 2.5821712 3.1246467 -0.1417785 -4.523838 -2.6502366 -8.493182 -9.359969 1.5018495 -5.9728365 -2.8230686 3.8208203 5.4011927 -2.9521027 -3.259511 9.797197 4.676203 3.5514832 2.0782053 -3.192779 6.4368753 7.9885406 -10.923349 0.21135929 -4.37868 -9.373125 -1.3607192 -8.779562 -0.19648033 -12.8397665 -2.3766017 -1.251112 -0.90087795 10.185641 5.2749906 -2.3796976 -3.3937914 -1.8465786 10.0512705 9.315175 -8.436188 -3.9649334 -5.182506 -9.4996805 -7.746149 -16.757116 -4.6515617 -6.549986 1.1000438 2.519892 -12.674257 -7.031829 -3.6959517 11.215444 1.9617908 1.692717 -5.356307 14.399365 0.13781238 -3.0509145 -14.601004 2.728275 -5.076624 -1.0150819 8.655657	Lycoperine A is an alkaloid that consists of piperidine substituted by [1-acetyl-7-methyl-1,2,3,4,6,7,8,8a-octahydroquinolin-5-yl]methyl moieties at positions 2 and 6 respectively. Isolated from Lycopodium hamiltonii, it exhibits acetylcholinesterase inhibitory activity. It has a role as a metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an alkaloid, a member of isoquinolines, a member of acetamides and a member of piperidines.
44140597	9.385253 20.9549 -3.6378727 -14.042865 -11.103431 -18.406918 -19.91239 9.299059 -3.6050587 10.620057 17.963741 -16.288218 2.2494793 16.794329 6.0338655 -4.6174936 19.38565 6.748337 -25.361916 11.017346 -7.7326775 -5.1363153 -9.986242 -19.673426 -5.235913 -0.035203174 -2.2252994 35.799118 -7.735096 -17.273895 5.2660704 -6.5646615 -0.06328907 13.118871 13.662339 5.0960236 0.7852499 21.116217 4.359031 -1.1963423 -13.177308 11.07258 4.6184373 -23.38002 0.53702563 -6.2027755 13.482603 -9.86322 -2.4154472 12.049769 24.430847 -8.356693 8.559395 10.453009 7.2383456 0.9873106 -5.988386 -6.709915 -12.087654 -1.9436456 -3.2177906 -8.939078 -9.308367 18.417881 -2.8412395 8.327423 6.142569 -1.8722601 7.794485 9.364285 6.1058316 3.4849749 -14.5479145 3.0334387 -7.469403 -7.1117325 -21.226582 30.299957 26.41415 22.15283 -10.461553 -13.046748 -6.040455 10.340954 11.476841 -9.926176 3.805599 4.3815823 41.7395 -16.726906 -4.0197096 -10.30726 -3.305766 4.6508102 -5.185744 8.856648 8.114655 -8.453295 0.9102728 2.667547 5.469719 -25.106165 -21.670778 -6.6712556 -7.689196 4.2536306 -4.1675854 -20.416082 -2.0103095 20.291826 -9.31859 -1.0833273 -14.24149 -1.2033057 23.517448 -5.6834383 -0.08959236 8.552542 7.896053 22.290089 11.089028 -2.3664725 -9.316122 -5.001114 19.338919 -37.511784 31.42635 24.475512 -0.064949326 24.582438 21.529526 -2.0507393 -35.728436 20.894007 35.236465 18.237421 2.5070953 3.45659 24.376873 22.776361 -16.230446 -3.2686331 -8.73996 11.241086 20.06277 -32.58144 -8.87367 17.755926 -14.416347 6.7108564 11.837816 -4.3262157 -31.747894 3.551403 -6.6999726 2.8132768 20.682882 10.449416 21.44221 -18.423534 -26.146542 0.045182668 -22.187845 -17.609695 7.1828957 -16.855085 32.816605 26.190239 -17.652847 4.51491 7.1490016 8.824618 15.932211 6.4379234 1.2583036 -5.3306794 14.955136 19.120386 -22.062458 0.74334 13.408573 -0.48335925 -24.587656 -3.955243 7.506284 -2.2115538 -14.895296 19.361425 -6.638198 9.0017185 18.401306 12.226926 12.672777 2.0265174 -8.884462 -8.202702 16.753994 1.7181234 -0.4123417 6.7497244 -0.23940271 -16.170206 6.331063 17.504984 5.188641 3.1851897 6.32605 1.8910054 4.9787416 18.501162 -8.760579 8.962303 9.872932 -6.334901 17.054281 7.608153 -2.815497 -1.8870225 8.054187 9.241264 11.117968 -8.617925 -25.485216 0.086742505 -24.996506 -4.337968 11.951421 -3.1017737 1.8154167 -5.8142524 13.691435 18.974503 2.403912 -15.786144 0.9493855 15.615968 8.470043 1.41793 -8.113952 -7.578618 3.1953053 -9.630637 -15.605781 0.12598866 -8.412386 -9.207285 15.803892 10.689888 -10.450579 3.0727744 14.210457 12.667613 18.348448 -3.4430046 -10.265264 -0.8590162 12.370451 -16.056839 4.410584 -19.234493 -0.4398864 -12.213788 -7.44967 1.3754627 -14.148455 1.4548514 -10.200942 -0.3600684 7.331 7.50906 -0.591399 -5.900346 13.143061 30.188408 30.893944 -6.42587 -7.937602 -4.898757 -4.9448996 -8.314345 -30.055338 -14.715284 -17.868828 7.0043907 10.757488 -9.639963 13.769629 -13.256393 16.601625 3.7497578 12.845883 4.381414 26.03209 -8.280931 13.115887 -25.047419 5.455703 -0.25129697 9.303415 17.2629	X-rhod-1(1+) is a cationic fluorescent dye derived from a xanthene-based heteroheptacycle. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound and an iminium ion. It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.
6857415	0.70315266 7.1103244 0.48492414 -1.9067057 -2.335921 -8.231531 -0.95373404 2.1253605 -0.41701877 1.7707071 5.019983 -5.812706 -0.79996353 2.185456 -0.42868412 -0.22030996 0.19600679 -0.8067322 -9.822422 4.886002 -5.8189535 -6.4610553 -4.049131 -3.6223264 -5.2941694 1.9634668 1.1502032 4.7720995 -2.4632742 -3.972414 -0.110286444 -1.582577 -0.24983375 3.7112367 5.0831842 4.7133408 -0.620199 3.681612 -2.776589 2.8377595 -3.6464097 1.0064558 -2.4355092 -2.6131403 -4.3222456 1.4446127 2.0368516 0.34060875 -1.8947948 2.4809217 5.4933662 0.7934506 1.3506768 2.5387187 4.4349804 -0.1307045 1.4480898 1.6629119 -2.398688 -3.3281908 -0.204564 -5.1831512 4.4525676 6.4103694 -1.5631342 0.8316774 2.7598317 1.0175252 0.11949239 1.5661887 0.9716861 5.4340415 -4.984126 1.0917488 -0.93040204 -0.09780813 -4.8342986 2.0628548 0.8300374 3.8699963 -2.3218937 -2.763136 -0.8190564 1.5227342 0.1936645 -3.664687 4.167415 2.415022 6.6066494 -0.7973548 -1.7531042 -2.779823 1.174765 1.2864767 -0.4462981 4.0996003 3.4206967 -0.23992911 -0.5014088 0.83712703 4.549702 1.2792282 -4.5208564 -3.7859197 -0.24440202 -3.5851228 -3.2228677 2.3722515 0.7034573 3.0784013 -2.3660936 -4.771193 -3.1690001 0.4332963 3.2085574 -0.9492283 -1.9910613 1.6549438 2.0001726 2.9053297 2.3719254 1.8392284 -7.7722206 0.74125564 1.3030405 -3.7675314 6.142008 6.67009 -1.9062678 2.4162345 4.301689 2.3920798 -5.3603377 3.679454 7.0254803 -1.6533706 1.7984313 0.34332353 8.238464 1.2836012 -1.4787356 -0.43445823 -1.7893338 3.6813989 6.4320545 -8.129953 -1.1564475 4.396626 -2.1561372 1.1927719 2.372427 0.36292598 -7.22302 0.8581374 1.3025346 2.2604413 5.425118 5.1396832 5.0985293 -2.5303383 -4.0891523 1.2482986 -3.665699 -2.8592906 1.0823147 -1.4932932 8.142004 0.5129031 -2.6715302 0.52508307 0.35524678 5.707467 3.0847654 -1.364562 -3.193669 -0.74945956 7.999504 5.526619 -1.241407 -4.576231 -1.1263328 -0.54132575 -4.7533183 1.0570832 3.514 0.85850674 0.8377271 -0.2364016 2.0321746 1.6272593 2.5905197 5.271438 2.5569286 -3.1222463 0.8344967 2.0304167 3.6753964 0.97767544 -2.701171 -1.6017725 -2.7244463 0.56762755 3.9821568 2.680716 3.4857745 0.8669466 0.06014055 1.5240997 3.4354405 3.098913 4.13924 -1.3166603 -0.9545449 1.073799 -0.17978111 2.5931025 -2.9363923 2.0503633 5.2029185 -0.70492536 -2.8771808 -0.15578526 -0.3720632 2.9712093 -4.7721276 -1.7730894 -2.2745683 2.5431054 -3.2337434 2.339003 1.1547298 3.552381 -2.5455534 0.48540804 1.8177161 -2.8111627 2.1529794 -1.804213 -3.002226 -2.693923 -0.8951656 1.2317836 0.9941647 -0.75805616 5.5248065 -0.63345873 -2.9777782 -1.3189355 -0.28481022 0.30032367 3.5960908 1.0156478 -0.41335753 2.4102397 -0.36968637 -0.02586019 0.55357134 -2.9071882 -0.39511716 2.6121058 0.911072 -3.01572 -0.65704536 -0.47255802 1.856812 0.44614595 3.3155754 -0.8095076 2.565914 -4.6800256 1.5660245 0.15636773 -0.9171635 -2.8870015 7.2410936 5.5162754 -1.2972195 -5.2474837 -0.27208585 0.55421805 0.83259535 -0.87459016 -1.7407598 1.7165568 4.7307563 -2.8204143 -0.85212463 0.72984666 3.4181378 0.4972883 3.7462583 -2.1800177 4.586292 -5.6809316 -1.3482596 -4.9092197 -3.6649544 2.064783 3.9213672 3.183638	L-fuculose 1-phosphate is the 1-O-phospho derivative of L-fuculose. It derives from a L-fuculose. It is a conjugate acid of a L-fuculose 1-phosphate(2-).
56927835	-4.981775 12.274865 1.8066356 -5.6697187 1.0024364 -27.817406 -0.339205 6.105955 11.105497 5.273407 2.168387 -15.05963 -10.254823 9.453911 2.2212224 -5.8957872 4.6100054 -6.5013347 -35.87125 13.994953 -14.075465 -21.75629 -15.746939 -15.278808 -10.958902 6.989901 4.094781 14.235182 -2.9804912 -13.974874 3.9352074 -7.8441195 4.2472935 15.636199 24.3957 6.0027804 -7.090969 18.786827 -0.99882424 4.9275947 -12.506743 0.36687565 -1.1916052 -1.415977 -14.767146 -2.2968283 -1.2066927 11.124607 -2.161147 27.443113 15.938319 -1.1360593 14.087831 7.796515 18.183327 -5.942304 -2.2770257 7.3107963 -4.1241508 -5.1330376 2.917407 -14.472417 5.8516254 13.899286 -6.256885 1.739393 7.2394385 6.9588857 1.5867236 -9.653055 1.7924985 7.0072913 -17.34012 6.761601 -3.4953794 -7.751731 -21.153856 17.717627 2.8940299 7.7426977 -16.786684 -12.552588 -4.746927 10.090506 7.557977 -6.1028953 14.306488 6.0780706 19.321703 -9.850089 -1.5148377 1.748569 3.680719 5.6629944 -3.4356165 -1.9257668 9.397697 3.3238184 -0.13331836 1.1155713 11.21188 2.4153955 -21.924122 -2.038779 8.6932 5.771008 -1.0473312 2.511594 2.3075492 14.974796 -13.705525 4.588201 -3.736774 -2.895731 18.992897 -11.557314 -3.3449707 8.657475 16.44377 17.44354 17.130297 4.9457283 -21.47938 -5.403152 12.496821 -30.415646 27.293243 19.345585 -11.447043 15.438395 11.489833 1.445646 -21.470234 22.695293 32.29914 0.8318908 8.240396 -1.0374444 29.96437 17.781843 -10.200815 -2.436377 5.9412894 11.954943 34.81734 -18.961205 -11.510461 27.238773 -20.434809 0.9137902 12.775367 2.9807134 -22.995903 7.6212525 -2.2184908 5.6339374 26.693203 17.76646 30.318224 -9.250061 -26.262625 1.6891997 -19.10487 -8.784516 11.00757 -6.444058 38.38824 15.166601 -16.431782 1.5934796 8.698696 16.183012 10.916693 -3.5935082 -3.9466245 -2.8102124 25.412994 18.972017 -12.3605 -8.904441 -7.9969053 1.3041329 -14.807137 2.106195 9.408539 -2.9495904 -0.7329929 -6.345381 7.7260036 5.2780666 14.660351 13.131523 1.6508136 3.9984744 -1.9741436 9.78639 4.6054106 5.351616 4.4424367 2.5065718 -3.948772 -5.504176 9.468674 19.131142 7.39015 -4.0045657 2.0022745 -3.4117696 2.790801 8.378398 4.071228 -2.4910607 -4.991034 -5.153248 -3.4714835 10.154866 -7.6929603 1.2174402 8.8393135 -8.93881 -3.52137 -2.9804811 -7.7450237 11.825869 -19.807924 -10.528454 -13.390444 2.9445868 -2.126861 8.352013 -0.07721722 5.435997 -2.2369606 -0.2017861 -1.8735024 -0.44989854 18.914238 0.9774823 -16.106277 -7.701029 -3.3839166 -6.855415 -3.0026503 -5.4348516 13.26643 3.7171195 5.2783756 -9.879477 -8.174177 1.2543963 13.486986 6.3040156 -6.2447467 9.376602 4.9967604 9.280937 5.544138 -22.040451 -11.581276 1.5400639 -6.012218 -10.39004 -0.42008227 -0.81096953 3.2164428 -4.0775576 8.51608 2.5919526 16.541641 -4.800675 -0.028604329 -3.5351744 1.4495223 4.683008 20.370075 22.045198 -1.857233 -8.582597 10.522678 3.531857 -7.0898137 -4.4318933 0.21457715 1.2057728 18.487535 -8.716616 -9.406559 -4.4003134 19.670076 7.2360005 12.135576 -6.808506 28.489374 -6.667936 4.101593 -24.450613 0.027083337 -5.815 11.27462 9.411036	Tunicamycin B3 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 13-methyltetradecanoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
24779560	5.8825355 11.86826 4.0402393 -12.47313 3.2605348 -11.30276 -5.278605 11.657227 -8.572966 7.6005597 12.811642 -14.00585 3.4559648 -4.9897757 -3.051751 -7.708281 -0.0039025545 11.954791 -19.28643 0.53645754 -9.8687525 -6.4278407 -0.5619114 -22.527199 -6.861421 12.75912 0.2636525 16.99671 -11.566854 -10.544881 1.4475777 -8.489361 -2.4887888 10.723207 15.245394 10.819695 -7.9341216 25.7833 -3.41285 11.597461 -5.2735777 -14.6138525 -2.8397312 -7.224763 -20.226467 0.27033788 -3.3681922 6.2621446 -2.3415926 11.08896 15.520435 7.1883354 11.402015 10.896542 10.551902 -14.109343 1.9596913 -2.9265654 -1.2849933 -7.163373 -2.9751363 -20.432108 2.8401608 25.358765 10.110757 2.2422256 -0.5472214 -3.236216 10.139391 -3.3356173 -0.23399036 -1.4508444 -11.415233 11.988459 -3.733161 1.8048862 -5.0744624 12.783635 3.4386997 4.029875 -11.762061 -3.3539743 0.34951854 12.62361 3.0246954 -0.25194237 8.315939 6.9679556 23.625885 -13.092574 4.4987473 10.877316 12.255424 -2.7067254 -0.43936518 -2.1569028 6.9084983 -1.8805709 12.22918 12.624352 11.725925 9.278791 -10.803909 -2.0682933 -18.02751 8.149904 4.0624337 0.7095435 7.4695 18.3898 -9.049725 8.29093 -16.097525 -2.8734143 2.8482585 0.28277498 -5.105745 6.560166 12.100349 16.515213 22.8006 6.1477475 -13.856795 -1.1309255 9.005691 -29.185068 15.8846035 22.264294 2.2425597 14.907553 21.668701 -11.971412 -9.038979 10.031534 16.60635 -4.870052 9.975437 6.013285 26.080864 2.2801504 -11.981893 1.826362 -0.38030472 9.03572 22.177898 -29.982677 -9.039601 22.448828 -17.381847 3.338576 7.379257 0.6485841 -15.460838 4.5560465 -9.8301 8.282954 12.757907 21.707537 30.038893 -3.4754443 -20.79896 4.753682 -12.823737 -13.701672 14.371495 0.51410526 13.88688 17.67562 -11.360885 13.423254 10.044228 17.339418 -1.6748886 2.0125997 -5.3531785 -1.8392454 27.588032 9.452825 -20.620457 -22.04174 1.9517095 2.5761507 -9.373388 2.6170073 14.308506 8.868122 -2.792965 0.9614662 9.69325 15.132779 4.3472905 25.802406 -2.823315 -2.2718194 -0.840626 3.2888107 4.875097 12.582765 7.292246 3.2262907 -14.886846 -2.1873457 8.50916 7.602482 4.7767205 -12.180676 1.8388036 0.8731966 1.6018975 4.087616 -8.417003 -1.361518 9.563865 -17.379478 0.5750074 -1.7005298 -11.930299 -2.9162734 20.119394 -6.006495 -8.23559 11.46778 -10.970432 10.599609 -34.010643 3.5722723 -10.673236 1.5440872 -12.402717 12.266115 2.608842 5.613364 -10.666236 -9.654757 1.496358 1.4116328 23.641777 -1.2151886 -9.745486 -0.18231234 -1.8255183 -4.355285 6.1992164 -5.4720716 6.9366527 5.707601 3.1049597 -4.7040606 -6.0164104 14.90793 11.839964 -2.200809 -2.7275093 2.0369499 3.7360156 -4.8568363 11.514189 -16.02376 -12.573432 -7.093686 3.5854788 -11.169796 -0.8606186 -8.463172 12.322979 -1.3261681 1.925771 -12.074688 13.78437 -7.75756 -9.783476 -5.9033337 4.4869785 2.398102 3.5231447 24.152811 -8.471779 -11.478074 13.796257 -7.2704234 -8.002454 -2.2229657 -7.901758 -4.3280644 16.19281 7.1103435 4.586372 -5.322941 12.081771 9.718729 15.856695 3.044795 12.049799 -1.5837883 8.153967 -12.787129 8.632699 0.22854292 8.175714 10.945552	1-stearoyl-2-oleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
72193786	8.055784 23.425667 5.411305 -13.541868 10.547574 -28.991924 -4.287896 21.708609 -0.2730579 15.759575 18.79775 -23.751787 -1.0302685 4.417864 3.3983912 -11.616355 3.8696136 5.536226 -41.575386 12.947269 -25.661587 -21.368837 -17.827686 -30.89436 -18.152088 15.999064 4.6511054 25.642738 -13.329418 -18.117048 1.8869796 -4.9537477 2.4023879 21.459389 25.25389 13.950028 -2.8311057 34.565804 -3.2824063 11.018584 -15.468321 -9.540757 -5.984849 -9.144068 -29.847044 -1.0463524 3.4464982 4.1554103 -2.3209124 17.977772 26.810865 4.3457136 17.757635 16.383127 23.097223 -14.025132 5.176475 -1.7951937 -6.6061134 -16.460312 2.1491323 -24.960419 13.265128 30.277136 3.1533759 -0.82365733 3.9485474 0.054013316 7.7100377 2.0855205 -0.3745463 4.413721 -24.712078 17.323015 -2.8243508 3.8735046 -17.08584 15.55216 6.594264 7.574519 -16.875935 -11.165777 0.3539312 16.440842 4.610283 -3.9490485 17.269747 9.686005 29.497656 -16.226164 -1.3557686 6.0167446 13.34795 1.7579706 -4.4233274 -2.0244856 14.834759 -3.2878492 12.084113 12.735535 16.551332 15.128134 -17.177631 -2.8307393 -10.3336 3.897007 3.2698717 3.8412075 11.319812 31.90351 -22.762947 3.4718423 -20.216694 -4.005634 15.572262 -4.9257894 -4.158358 6.5064173 19.81602 23.850554 29.402151 4.327213 -34.374012 -1.203757 14.277184 -35.871128 34.91419 26.173748 -2.8911042 25.94511 26.016457 -7.4474545 -21.394205 23.531164 33.35599 -3.912356 13.133009 4.159016 40.796963 13.493011 -10.306299 -4.120541 4.9636397 21.789988 39.245266 -38.368828 -12.667588 37.693 -32.32474 5.974955 20.459356 -0.22852075 -29.852533 7.89095 -14.760105 10.737962 26.695782 32.33444 39.08108 -11.5026655 -23.33763 3.1449828 -28.741407 -17.92403 17.027052 -8.610646 36.42618 21.616936 -19.29383 6.0381646 10.745002 21.480076 10.619404 -6.0408597 -1.537657 -6.9728165 39.058865 14.431214 -17.343136 -19.885479 2.7543094 -1.2172005 -11.760262 -0.54347295 23.643614 7.4659758 -4.2072225 -3.8004498 10.122143 9.300318 17.996922 25.527527 -1.3568002 -5.148235 -5.8680415 9.738325 2.5200336 4.5339646 3.6569483 -0.2961092 -15.892169 -11.805674 16.055477 19.084894 5.6198897 -7.0292144 3.1492903 -3.5554056 11.735959 13.581256 0.28259686 3.4379103 6.763833 -6.860405 0.38783854 10.672843 -14.726521 7.0200663 22.018835 -6.778378 -7.845039 -2.3696604 -12.587235 13.142875 -37.328255 -7.8025694 -11.966608 2.2026522 -6.2273927 7.894819 -1.1430795 14.629458 -13.609568 -9.959677 0.067502856 2.0544138 30.232986 -2.5113196 -8.108296 -3.0759063 4.626655 -4.301265 2.940948 -8.239983 16.865618 2.868358 4.0962806 -12.744607 -8.666276 6.9690027 20.656868 6.6833377 3.663005 4.1748414 -1.9878669 4.799293 10.772848 -29.459452 -13.631193 -6.824271 -2.1118157 -15.741959 -4.368825 -7.764632 13.0141945 -4.180562 9.217009 -6.2858815 17.56924 -9.779649 -6.1835246 0.79774004 12.827775 -0.08553974 22.417257 18.294594 -9.143266 -18.962467 8.731945 -3.467465 -4.6101255 -8.520256 -11.199088 -2.3717294 21.9485 -5.4735155 1.8157388 -6.197899 15.691865 0.50053084 22.39816 -1.5686374 21.097626 -5.9399943 6.0113015 -26.787693 4.897877 7.385555 11.618076 13.574695	(R)-3-hydroxyoctacosanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctacosanoic acid [(R)-3-hydroxymontanic acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from an octacosanoic acid. It is a conjugate acid of a (R)-3-hydroxyoctacosanoyl-CoA(4-).
44237125	7.6650186 20.079878 5.5759387 -8.38075 4.754439 -26.038725 -4.4062724 15.181688 5.693234 12.55617 16.298376 -14.962538 -2.2061422 8.383884 5.0904493 -10.27262 4.3811264 -2.8344066 -31.859095 12.768415 -23.341696 -19.0903 -18.75589 -15.940185 -17.907375 6.1232214 5.1207156 17.687628 -8.188651 -15.458331 -0.38014102 -3.3697872 0.42617896 15.653219 19.722084 8.23818 3.8012106 16.829937 -1.8753434 5.81359 -13.212692 -0.6152221 -4.200224 -8.26409 -17.581688 0.97131735 8.610373 -0.08014457 -3.6355278 8.3050785 22.906889 -1.1778898 13.036319 10.321014 18.179317 -4.634 4.436709 -1.6761342 -9.851466 -12.4486475 5.153362 -12.568461 10.748393 13.514674 -3.9522355 -0.30562794 9.994019 2.8285153 4.1502047 1.4756111 0.07921945 9.328104 -20.712362 5.9743395 -2.8397002 1.5549258 -19.294409 6.572279 7.00975 7.700488 -8.669718 -9.708084 -2.3210125 7.5568814 3.073144 -4.2688055 12.839508 8.909521 17.035496 -7.986675 -4.942396 -1.9995841 4.457092 3.0400429 -8.111136 3.308605 14.270047 -0.45139685 3.333512 3.7512066 9.663731 7.9922037 -10.304118 -2.237 -1.4044449 -4.8775225 -1.6090535 -1.0757396 6.2393503 20.85394 -18.78181 -7.4793124 -12.104277 -1.6508719 15.32552 -0.12236169 -2.642727 0.7352137 13.784808 13.070195 18.462086 -2.0012329 -25.188074 0.0789974 10.818318 -22.865639 29.04048 17.265762 -1.824629 18.692276 14.367718 0.32176292 -18.467768 18.364452 23.79644 1.4443586 6.8477435 -0.46976385 27.198496 14.5049515 -1.6174703 -7.0372577 2.508667 16.88082 26.847347 -23.44465 -3.8306649 25.021572 -21.1119 2.079143 13.502047 0.7905129 -23.992048 2.554258 -3.7768989 3.1402962 17.245214 20.13682 21.165943 -10.57085 -12.737921 3.0568998 -19.90507 -12.00124 7.9809923 -12.209124 27.790064 10.645488 -18.285624 -1.9865681 5.2184634 13.896038 10.859491 -6.823265 0.38997316 -8.397649 23.580013 12.321944 -0.6405966 -8.902744 2.321489 -0.5327052 -7.625265 -2.1146636 11.718089 0.49391043 -3.4868855 -1.5144746 4.2239723 1.6498382 14.965769 13.758934 2.4193082 -4.4974194 -6.8791723 3.5784185 3.2523303 -3.1663678 -3.333476 -2.1165123 -8.286475 -9.96448 11.06683 18.121605 2.2037165 4.3292317 3.5213156 -2.3045366 14.5409775 13.714768 4.312071 0.9148594 -1.7829454 4.947392 -1.916372 11.704076 -4.8847857 7.1704416 12.5551195 -0.010263428 -2.8057032 -9.0779915 -8.314364 7.315082 -17.494133 -11.185522 -3.8489947 1.2743006 -0.07980389 -0.557541 -0.8068886 14.295903 -6.0426226 -6.5140543 4.2018003 1.0160536 17.436123 -4.968602 -2.1233318 -5.2939997 6.6403174 1.8177624 -0.14375982 -7.4991465 14.353904 -0.9656469 1.9714835 -5.972461 -4.080096 -1.530757 14.001259 8.178512 5.5535927 0.7048845 -3.655756 7.4776754 4.4273014 -18.267344 -3.6346924 -1.7186894 -0.11173695 -7.57334 -2.848264 -2.8476858 7.035807 -2.7533004 5.9515386 4.640845 10.411243 -6.6912155 1.5600084 5.169769 12.230404 -0.5984335 24.2909 3.9359124 0.8189446 -12.391935 -0.14806546 3.087224 1.820831 -6.72264 -9.375447 2.191835 15.359486 -9.009291 -1.6956227 -6.7196307 8.254674 -4.7933483 18.05828 1.0895282 15.821711 -9.421692 1.9296981 -18.337196 -4.8670464 9.057924 6.1270814 7.1486945	(R)-2-hydroxy-4-methylpentanoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (R)-2-hydroxy-4-methylpentanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxy-4-methylpentanoyl-CoA.
12302184	5.124565 4.097198 -1.8664343 -4.8165803 -6.4787307 -4.115745 -5.5157537 -0.37346542 1.9580655 11.0009985 9.629177 -10.125265 -1.8352093 13.874559 5.2302356 -0.8261752 12.456895 -4.488227 -10.5671835 2.8370743 -5.4774084 -13.132199 -8.984868 -1.7752131 -10.511416 3.3786745 0.9071032 20.113663 -1.1562432 -9.13578 2.1843314 2.8906393 -2.9656515 6.620356 13.550733 1.0684276 -2.1161203 4.922218 -7.314321 -0.19835149 -4.1207485 2.80489 15.240376 -4.9599624 -5.139715 -2.37608 2.0000806 -0.30237997 -0.6340861 6.047797 7.4543705 -6.898745 7.2698407 1.5220383 3.392544 8.282839 1.0271652 7.444223 -0.9878057 -3.5045369 8.942842 -10.105664 -2.3263159 15.793007 -5.960765 -2.9642665 4.2552958 3.1293695 3.119756 -4.456258 -5.7466974 2.0289218 -11.409625 -1.3212662 4.3937593 -4.5045943 -1.1758938 11.479214 4.8912597 2.9843347 -4.226943 -0.21158122 -1.7369764 9.185085 4.274331 -6.4209304 4.569557 -7.080444 13.288587 -3.5959888 3.803407 -2.333523 -1.1691502 1.8314849 -0.35243553 6.1897235 0.6994513 5.054629 -5.7873697 -3.5207062 1.9051142 -10.701701 -7.404619 1.7782916 4.17183 7.48838 -8.626773 -8.836527 -2.9945369 9.472055 -10.526908 5.368881 0.013102993 -1.8687311 5.407172 -7.001787 -1.2231303 -0.8983258 7.5490885 12.537094 6.1578746 5.042162 -0.5048202 -0.11679423 8.909124 -15.354655 11.34425 5.1763296 -5.7587185 9.507177 4.329484 1.1313198 -11.757067 2.1314437 10.110125 3.9069867 2.7868888 4.6586065 14.381838 9.350332 -9.676726 0.32559514 0.8814567 6.3812613 2.8776703 -13.152564 -7.543012 4.476095 -8.344207 -0.39260274 -7.447656 -4.992399 -10.889383 6.1972094 7.840391 -3.119914 4.876581 7.539733 11.350119 -5.4962425 -6.6451845 3.4938056 -5.6482215 -7.1981325 -13.159463 0.70817876 8.332211 3.7341197 -7.381526 -3.4275126 2.578383 9.423557 -0.6744714 3.0115519 -4.2215953 -5.3805356 0.4470896 10.698398 -4.5605054 -0.94584054 -4.4480476 6.524951 -8.583612 -1.3865687 8.131708 1.9706205 -7.237571 2.1897178 3.779995 3.370419 7.9295044 8.408576 5.3962317 -8.544752 5.831259 0.95806414 9.035042 -0.7836465 3.038754 5.1631165 4.035951 2.7194264 7.1629953 10.475587 3.159166 4.506081 7.11327 -2.7920804 3.98424 5.58458 -0.7469348 -0.528568 -8.755359 -9.741165 2.569678 1.8724653 1.8696173 -1.6757542 2.010068 1.302235 6.154978 -4.1422396 -6.6967525 0.17030644 -1.0269612 -8.656669 -4.84466 3.3887775 0.6535282 9.068438 -0.7091614 1.4718738 3.4276657 -5.838711 4.519071 3.0185134 4.8580556 -1.7068284 -3.1469147 -12.930449 -6.9780555 2.4929535 -4.516991 1.8529432 -7.414947 0.5444648 -1.7549609 6.3280325 -5.752873 -4.9032316 2.0573242 2.0034773 -2.6648023 2.529218 0.42447954 9.105969 6.179275 -4.4504414 1.807732 1.2575135 -9.070716 0.7045234 -7.8785424 1.0012897 -3.7224004 -2.25104 4.5315714 0.5634005 6.289596 -3.7088816 -0.42153877 -3.8192186 -4.3595257 11.615483 7.821164 -0.9890259 -2.0268302 3.573222 -0.13167211 -6.9733515 -14.51086 0.4582495 -0.8715602 0.120985925 1.443648 -6.594841 -13.417277 0.14533703 12.405006 6.6311083 7.6429253 0.40429866 15.684158 3.2508957 -6.3858337 -16.031195 1.2487648 -2.2490602 2.3384037 6.7364697	Tirucalla-7,24-dien-3beta-ol is a tirucallane triterpenoid that is tirucalla-7,24-diene substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite.
147004	-0.9392541 1.1379993 -1.3871725 -1.2582206 -0.37304366 -2.577006 0.175404 1.3653005 -1.4444064 0.4305541 1.3844497 -4.231193 0.30164233 0.052690614 -1.0273912 -1.1092682 -1.0892098 -0.36830166 -4.3792224 2.2796962 -2.7448046 -2.175029 -1.8814617 -2.2146559 -1.2102399 1.4866841 -0.43215546 0.44520953 -1.2940774 -2.5518756 0.26675743 -0.783008 1.3251898 2.4600298 1.8596635 1.2321339 -1.2265171 1.8754386 1.069979 2.7152162 -1.0999101 -0.18784504 -1.5230366 0.15390883 -3.2894497 0.9663557 -0.1756655 0.61415315 -1.6066768 1.6588056 1.4885452 0.50104785 -0.4308618 1.2356253 1.5199059 0.31662592 0.61908835 0.3345049 -0.35416698 -1.7231392 -1.0002035 -2.2554455 3.0440469 3.3518963 -2.5588849 1.8999183 1.0794914 1.426068 -1.0698817 1.057869 0.96087235 2.2908115 -2.7681746 -0.6619673 -1.3720063 0.008527622 -0.9124356 -0.36673838 -0.19156022 2.2913532 -2.23805 -0.74603134 -0.5954067 2.400598 1.1542757 -1.6776496 0.287782 1.5249981 1.4275951 0.5026468 -0.93189585 -0.10262339 -0.53702354 1.4317054 -0.7126794 0.9668403 0.6764781 -0.77695554 -1.3657491 0.32945058 2.068676 0.9317726 -1.0621461 -0.9449217 -0.78357875 -1.3941563 0.05290687 1.1778483 -0.59419996 0.8242994 -0.54270774 -1.3079225 -2.2034423 -0.26843077 -0.25421408 -0.47481054 1.6625953 1.1003261 1.4948523 2.0614133 0.25775468 -0.031410597 -2.5435798 -0.061643794 0.13571022 -1.0143764 3.2818248 2.6654322 -0.39819613 -0.5452673 3.132027 0.43118376 -1.4757215 1.223584 2.2133138 -0.67560756 -0.5579115 0.4052852 4.57058 -0.6206425 -0.7551893 0.39678118 1.2815397 1.9532474 3.6633022 -3.4583583 -1.7173402 2.3035603 -2.2662218 0.87370396 0.43051457 -0.5232442 -2.906437 0.7340794 0.16193794 0.9830413 2.7784307 2.0008993 1.6449752 -0.44741344 -1.4008728 0.4649661 -0.86592776 -1.8515862 0.3908326 -2.7749817 3.848154 1.6594249 -0.1495325 -0.07969323 -0.89915293 1.2043008 0.9736717 -0.30416274 -0.1502685 -0.8091618 5.1774592 1.691048 -2.4087265 -3.9866571 1.8294761 -1.2349181 -2.0089483 -0.53976065 3.4588275 1.5845032 -1.806855 -0.94205296 2.1087847 1.025419 3.534188 2.8277066 1.0686901 -2.5830648 -1.0508741 0.8740248 0.21727908 0.7594159 1.0742031 -1.5120282 -2.2602007 -0.4008561 1.1674094 0.41348067 -0.16934624 -0.5965261 1.2544758 -0.016507348 1.9340653 1.208812 0.79629993 1.0988669 0.08590347 0.62621826 1.7715293 1.3002423 -1.9790748 0.58771324 2.27182 -0.09095041 -0.99704695 1.008897 -1.6545466 1.4306564 -4.4327316 0.2071828 -2.5878873 -0.21553898 -2.6399605 2.200677 -0.4880736 2.5805671 -2.252071 -1.7855144 1.4294095 1.0279236 1.3514061 -0.3634159 -0.25594905 -0.8382429 0.53261214 0.06801361 0.5466337 -0.048295915 -0.12739474 -1.6926776 -0.75529957 -0.9827837 -1.7330647 0.64223135 1.9966347 1.5441248 -0.4970583 2.123042 -1.0374575 0.74063987 2.146427 -3.0314586 0.72491854 0.42161822 -0.37598222 -2.1325727 -0.39183635 -0.64686865 1.3816401 0.29943365 3.294134 0.85032797 2.2795525 -1.2398751 -1.4701985 0.55185807 1.4223462 1.3366437 2.3250928 -0.71477216 -0.24347988 0.09804988 -0.7772523 -1.3085004 -1.9926839 -1.124872 -0.64551264 0.53462434 2.9243627 -1.1290699 0.45080394 0.68156725 1.3938552 -0.49031216 4.3727584 -1.473948 1.2901832 -2.077882 -1.3257138 -2.427965 -0.4931323 0.98521245 2.0845835 0.7566436	Se-methyl-L-selenocysteine is an L-alpha-amino acid compound having methylselanylmethyl as the side-chain. It has a role as an antineoplastic agent. It is a Se-methylselenocysteine, a non-proteinogenic L-alpha-amino acid and a L-selenocysteine derivative. It is a conjugate base of a Se-methyl-L-selenocysteinium. It is a conjugate acid of a Se-methyl-L-selenocysteinate. It is an enantiomer of a Se-methyl-D-selenocysteine. It is a tautomer of a Se-methyl-L-selenocysteine zwitterion.
127	-1.0989747 2.0265775 -1.0531163 -2.0945845 1.0880142 -4.4526067 -1.7036422 2.279862 -2.546284 1.217483 1.7954115 -3.7354646 1.2281128 2.9200509 1.9144425 -1.1388494 1.4553094 0.4960566 -4.2914705 2.052741 -2.5075874 -2.3906038 0.08994633 -4.7170143 1.4224066 -0.10342762 0.037994877 3.3233805 -1.9301372 -2.2448237 -1.3141907 -1.3155043 2.018854 1.6952391 -0.6296146 2.7842042 0.8460124 1.8643528 0.11991517 1.7588537 -2.1663318 1.2409251 1.7733852 -1.9752301 -2.1761296 -1.0377555 3.3725705 -0.94433 -0.70790833 2.774825 2.8370883 1.2927189 1.6106324 2.6377358 -0.9378321 0.11251808 -1.767154 -2.742953 -1.1332803 -0.16541585 -1.1485395 -1.339325 -0.1905967 1.01672 -1.1915745 0.7329704 -0.22115567 -0.16572797 -0.5075508 1.560573 1.0255581 1.3987424 -0.49376968 0.9387699 -0.9459586 -1.8729932 -2.2767081 2.5395179 2.3898442 2.702272 0.95179504 -2.7515433 0.19933781 0.09258601 0.08751091 -0.9465874 0.12133759 0.11172655 2.9029639 -1.4353026 -0.37404045 -2.3208354 -0.12050702 0.83028483 0.6171501 0.3591122 0.08119595 -0.36305463 -3.840904 -0.60481906 -0.4246825 -2.143205 -3.6038575 -2.2660873 1.9238533 0.63932025 -0.6879851 -1.8381543 0.8848516 0.7755271 -1.8193713 -1.8161908 -2.639163 -1.4455558 2.332678 -2.0683076 3.3027878 0.49319434 0.23882076 2.9386704 0.5295502 0.043369398 -3.0535305 -1.2604876 3.284939 -2.8843172 1.6203215 3.9834394 0.022522964 0.39570713 2.7324247 0.728667 -3.3126645 0.36880982 3.0375996 1.6580198 -1.0558585 -1.4642563 3.502327 1.4849876 -1.2141478 0.08646172 -0.22331207 2.576212 5.6354136 -4.482035 -1.0959638 1.0615672 -3.293211 1.6014231 4.45072 -2.7032945 -5.8206344 0.70895594 -1.4706926 0.918877 2.9545534 1.1189137 1.5347306 -3.1406698 -2.3803172 -0.29076833 -1.194052 -1.9669755 2.4237776 -1.922052 6.456079 1.7560815 -1.5291098 -1.3718828 0.13658968 0.5317786 3.91686 0.03617651 1.1576145 -1.2472547 3.5515356 0.31609917 -3.256273 -0.25117686 4.4452 -1.2413496 -3.934122 -0.288311 3.0161133 0.6499509 -3.3892534 0.49172562 -0.90589684 1.072076 4.765711 -0.18313582 0.46618623 -1.1755445 -2.9873378 0.120351695 2.3769772 0.7816832 0.096956044 -1.3604285 -1.4991343 -4.396017 0.71664417 1.7634804 -0.30343643 -0.44274932 0.74197084 -0.55395436 3.2504416 2.0746958 -0.11563586 3.056059 1.0694039 -0.6293246 3.08738 0.2740351 -3.0206428 0.039116383 1.1007057 -2.0846589 0.41015363 -2.8107417 -3.7922506 0.46988177 -4.280548 0.6658608 2.4080002 0.35942882 -1.2996954 -1.2915007 1.4156973 3.9282136 -0.10098776 -1.2133883 -1.494108 0.37358326 -0.20548159 0.42069346 -0.35479796 -0.7287592 0.39663783 -1.436878 -1.481908 0.6066412 0.44167167 -2.6916687 1.0689572 -0.17294683 -2.4199002 0.79647684 1.996302 2.9093902 -0.5590237 0.009879632 -2.027211 -0.47550085 2.5966194 -2.2280192 -0.5723078 -3.3245 -0.13006687 -2.814354 -2.3838353 1.3038865 -3.568458 -0.53842306 0.11818107 -0.13981768 0.6552099 1.390584 0.10470262 0.1524409 0.8807389 4.7224045 4.424808 -1.503076 0.60009795 2.0673208 -0.77548945 -0.26838797 -3.827067 -3.1314175 -1.2960533 2.4273975 2.2267435 -1.9871927 2.4949937 -0.024563497 3.559238 -0.1691198 2.9098904 -0.44719678 3.3137617 -1.2674048 0.087543085 -2.707314 1.6140366 -0.7914254 2.0194266 2.4224665	4-hydroxyphenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a plant metabolite, a fungal metabolite, a human metabolite and a mouse metabolite. It is a monocarboxylic acid and a member of phenols. It derives from an acetic acid. It is a conjugate acid of a 4-hydroxyphenylacetate.
71298140	-6.897078 10.541831 6.461164 -2.1637156 0.8333429 -33.80865 4.623969 -0.64576143 19.83559 8.87378 0.5805602 -8.224058 -15.249286 7.280094 8.373472 -5.3520255 9.0005865 -16.657183 -39.002434 19.137903 -9.989457 -27.241646 -20.24328 -9.269346 -13.587916 2.890801 6.5212536 11.051475 2.2365272 -11.636933 4.8330736 -4.5211067 5.2706604 15.551392 27.25796 1.7957032 -9.484396 18.04521 5.5105214 1.1637741 -17.301739 8.509409 -2.7062123 1.849231 -6.0592904 -0.36191076 -1.5443517 13.393917 -2.544309 36.498627 13.316138 -5.6076818 18.28841 4.8787055 27.042263 -0.8038744 -6.20513 18.211967 -6.2770185 -5.1465077 9.037694 -12.227892 3.7100532 8.917084 -12.279686 1.5206249 9.630749 6.2534833 -0.75125825 -11.806407 1.9121693 8.1300535 -20.817207 6.2841926 -1.5040306 -11.865023 -31.018824 17.79507 -0.1282422 4.0687995 -18.583763 -13.079481 -10.897354 5.8851314 11.07943 -5.534489 15.261663 4.9863915 15.384248 -4.839327 -2.8614175 1.1310886 -0.31175503 9.21068 -4.4585433 -7.510671 15.854632 4.4444785 -0.61690897 -6.392796 17.613287 -1.3579568 -24.536896 -1.6991498 14.316047 5.758621 -4.538082 1.6821887 3.0795698 11.0177965 -13.979362 10.135776 4.5621157 -2.7990663 24.850492 -16.919844 -6.779504 10.839511 17.03732 15.040491 15.190912 6.1064825 -18.681686 -6.4726696 13.666576 -32.814964 29.784697 15.0302305 -20.581282 15.157839 0.99919504 9.635735 -24.34144 31.158104 35.63222 6.6405363 7.337564 -6.3154817 30.912554 24.057722 -13.62939 -1.2506115 5.850259 9.631768 38.559765 -16.32819 -12.778371 29.49045 -22.238272 2.9907737 13.4464035 7.3198347 -17.740177 8.368123 1.6873662 7.906909 32.226948 18.132036 35.921936 -7.5990767 -33.73345 0.6618071 -17.141008 -1.8716189 10.6581135 -5.3840284 47.035645 14.642813 -21.623634 0.49887806 13.6898575 19.6948 15.451081 -2.9699717 -5.977365 -0.75391316 25.891865 25.15973 -6.576599 -5.5259504 -17.36089 3.7925613 -16.881157 1.6537431 1.8689058 -5.4985337 3.4049554 -13.059397 6.975008 -0.5895386 12.706923 8.976342 5.1657515 11.004556 1.2497721 12.335934 4.113208 2.2274761 4.3423047 4.598531 -0.0022029355 -3.9172118 9.194951 23.907547 8.039695 -1.9302608 -1.8457122 1.2782094 -0.60338926 13.286471 3.215726 -4.818475 -11.639796 -6.3432765 -8.115354 15.342448 -5.286724 -0.5855585 9.012881 -8.868048 -3.2051122 1.6154819 -3.6698194 17.269466 -8.136231 -15.219254 -16.362461 7.515342 5.718008 10.818358 -1.256134 4.2976546 2.5132718 1.3867326 -3.185903 3.408344 16.729586 -2.0445278 -24.754572 -10.8617 -3.845096 -0.23272422 0.07244933 -6.399855 13.675621 3.5895739 3.399283 -11.834552 -5.8194265 -2.8986864 6.8917923 6.156917 -10.402364 9.623717 9.452321 13.181921 1.0710549 -24.668316 -10.1310425 5.785193 -10.572982 -12.649947 3.8169985 -3.383373 3.4059293 -6.7568073 11.679755 11.846118 19.467253 -5.5310616 2.0976832 0.6300917 3.718188 3.250796 25.958553 23.326155 -4.056878 -11.543758 13.438312 12.265004 -1.5399625 -2.89751 5.6212535 1.3045888 17.556023 -16.206503 -9.290662 -5.1015778 21.204355 5.5853724 12.362976 -11.819717 30.299713 -3.650442 7.47703 -28.429457 -5.163236 -5.5911713 15.575257 7.3569074	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)--D-GalpNAc is an aminotetrasaccharide consisting of 2-acetamido-beta-D-glucopyranose, beta-D-galactopyranose, 2-acetamido-beta-D-glucopyranose and 2-acetamido-D-galactopyranose residues joined in sequence by (1->3) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.
6335897	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Silicon-32 atom is the radioactive isotope of silicon with relative atomic mass 31.974148. The longest-lived silicon radionuclide with half-life of 172 years.
71448894	12.174024 24.688425 2.0862124 -8.628612 1.5515809 -31.4955 -6.7260566 14.629975 8.661258 22.640034 20.190958 -19.71858 -2.0455482 18.530718 8.105435 -5.7402735 18.129515 -5.048535 -42.616863 19.935698 -25.432272 -25.624693 -28.237387 -17.228601 -26.533056 8.441081 7.68507 34.185833 -7.736574 -19.818184 0.9441603 3.994197 1.9597993 22.278263 31.94806 6.490542 2.0220406 21.176264 -4.792833 2.0162666 -17.415745 3.3276403 5.2661953 -7.5424967 -20.5659 -2.0106196 10.187087 -0.010601945 -3.6472971 16.226562 24.500645 -6.4897885 17.85293 8.630163 21.66394 0.9242417 1.869709 6.720009 -9.365089 -14.514164 11.590002 -18.1996 9.045112 27.629194 -11.572612 -2.8414855 8.615753 6.088494 8.521697 -1.4103712 -3.9896297 11.946232 -28.8706 9.4325905 3.2320883 -2.8456712 -23.064726 17.581732 9.274292 9.238409 -12.396424 -10.329083 -2.8495536 17.19869 4.481926 -10.850327 17.96584 0.9865655 27.359468 -14.418067 -0.02264814 -3.837496 4.4520082 6.9284067 -9.326536 4.167242 14.475554 -2.040313 1.7119173 -1.376624 12.164206 0.816826 -21.095655 -1.3379785 6.886037 2.3479671 -8.044265 -6.6596546 0.7120155 29.672085 -26.246088 -1.7461368 -5.312728 -3.2658482 20.36513 -11.253138 -4.4308753 3.195331 19.671095 21.561314 20.020891 1.9348273 -27.439987 -1.9828669 16.957 -32.308216 38.75308 18.772738 -11.088094 27.867697 15.603485 4.1244745 -28.74953 22.930511 35.00924 1.2455691 13.24572 4.341407 35.939877 25.038187 -8.665688 -3.8430529 6.200222 21.018564 27.9918 -27.246532 -14.198834 31.662071 -29.977573 4.7871304 11.836208 -0.9750583 -30.56731 7.002426 -0.66886413 2.363998 26.97176 25.609854 31.313976 -15.904557 -23.495382 2.379367 -28.966427 -13.729779 -5.2345824 -13.688994 39.99336 14.941195 -22.216516 -6.5381975 4.996561 16.016783 13.840294 -3.6536174 -2.5388794 -9.844458 25.144806 20.723156 -3.8238728 -0.9764599 -2.4729874 3.5715868 -13.483433 -0.9540619 20.086182 1.8959458 -1.7037396 -7.8424797 5.563566 0.82987803 22.781591 18.541412 9.551542 -12.535038 -1.4592552 12.448515 10.097109 -3.4489305 0.48367792 3.2738407 -2.258863 -7.19385 19.05825 23.12117 7.290236 8.637799 5.944044 -4.930846 14.206363 19.26904 5.718174 2.548192 -7.642968 -2.178264 2.3347592 16.059204 -2.469348 4.6244693 11.419476 -1.7843294 0.89962983 -14.556536 -11.844727 9.832731 -15.297051 -17.300922 -12.27719 3.6166134 1.8988817 5.146021 0.35832614 10.478632 -3.120443 -3.7604258 1.2576505 5.798512 21.441301 -4.2199035 -5.10166 -15.262336 -1.1147244 0.13437204 -5.059358 -3.1504738 6.1574173 -1.4361342 -1.3321319 -4.329242 -6.643605 -6.729253 17.619911 8.949383 2.465955 4.57087 -1.8344554 16.625492 8.687375 -25.700264 -5.2138577 2.1426885 -10.720096 -8.063264 -9.458943 -1.5504214 1.1663995 -6.1258936 12.11504 1.9913567 14.619872 -7.039273 -2.492503 3.4257221 8.929021 2.0942466 30.819286 5.3581953 -4.102166 -15.749747 -1.7154365 -3.6656678 -6.4214125 -8.380065 -6.461147 0.46047863 12.396274 -20.115961 -12.834113 -8.936086 19.567835 -0.92686975 16.412788 -7.315266 27.94691 -5.6714063 -2.920918 -29.510088 -1.3823125 6.227687 9.23495 11.233568	(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oic acid. It has a role as a human metabolite. It is a conjugate acid of a (24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-).
173685	0.819328 2.6657875 -2.5355656 0.41991016 -1.6459605 -3.887198 -3.3955278 1.1819161 0.5656456 3.3321037 -0.79002607 -1.9278847 -0.18282093 2.2686036 1.7801957 -0.23028511 1.688141 -0.6724039 -3.7370589 3.74183 -2.5761597 -4.1285534 -2.5371706 -2.3973808 -0.922826 0.8338377 -0.8185387 2.593302 -1.1601083 -2.7492774 -0.65804964 -0.9220517 1.7873737 3.0945718 2.6778607 1.0902512 -0.35643175 2.001243 -0.09163417 1.5519873 -2.0679176 2.5515723 3.3847458 -0.46965644 -0.38572174 -1.1182619 1.2367365 -1.5002037 -2.241777 2.0242248 3.411761 -1.9567771 1.8743998 0.3514821 1.5060501 1.2326453 -0.9243232 -0.82365906 -0.83108884 -0.73469526 1.370915 -2.4364552 -1.0062295 2.4686778 -2.3681946 0.7382207 -0.23272556 3.51152 -1.2644743 0.18588582 1.6448678 3.287023 -3.2022717 -1.5102355 -0.26121753 -1.8613946 -1.8490598 2.2974472 1.4493775 3.519485 -1.5446305 -1.7800157 0.7303651 2.143629 1.2821431 -2.475771 -0.22943056 -0.61412394 3.0500453 -1.743972 -0.15712902 -0.51827914 0.11468379 1.71259 -1.1231678 -0.08445527 -0.6240343 -1.6169815 -3.0810559 -1.0801991 0.25889903 -1.9638543 -3.3882487 -0.37626323 3.3999872 -0.9427601 0.42967188 -1.8446221 -1.3278131 0.6932584 -0.21880749 -0.4507313 -1.2060579 0.2578551 3.366671 -1.2048795 2.1194239 0.5774739 2.4686983 2.1377008 1.1504538 -0.9888678 -2.469829 -0.89263827 1.6985543 -2.537976 4.468469 1.734871 -2.086558 1.2468603 3.6436415 2.0694897 -3.3547854 1.8171906 4.83102 1.5045608 0.4952387 0.76403713 2.45682 3.201118 0.27932236 -0.5185772 -0.8707093 1.3574072 3.2514584 -2.311412 -1.953431 2.2356322 -1.682914 1.5455846 2.1887763 -2.0891235 -3.1496158 0.4187511 -0.2796362 1.2259554 4.024368 1.1878914 0.74444044 -1.4759434 -2.7373102 -0.7283634 -1.5872052 -0.17396145 0.84875613 -3.0509224 4.503556 1.4864444 -2.9754925 -1.0298898 -0.06800821 0.30020013 2.3261585 0.1937413 1.5088524 0.0658173 0.9908766 1.8558714 0.0895026 0.65279377 1.6274427 -0.45612207 -2.563419 -1.9298334 2.0073872 -1.1665457 -3.5983503 -0.07522208 0.25920334 0.7233477 2.880018 0.67345935 0.76255596 0.51560473 -2.0886314 0.72793967 2.3260667 -0.25519472 0.8277722 0.35181186 -1.2525342 -3.7154427 1.425969 3.1410165 0.6009921 0.5650774 2.0740309 -2.1418931 2.085319 2.2329364 0.1646104 2.2458324 0.032545798 -0.4107155 1.6827645 0.6802312 -1.8169242 -0.30658063 1.3445365 -2.6987295 0.61948836 -1.434724 -1.8195088 1.1511248 -2.8662758 -1.8875073 -1.7722149 -0.18941048 -0.2839638 -0.3517602 1.3866576 3.3089337 0.9749835 -1.5870563 -0.16747114 0.97883266 1.8172144 -0.10902056 -0.72870773 -1.6870753 -1.193262 -1.988419 -2.1480243 1.3431565 -1.496822 -2.8526673 0.41442758 -0.23388752 -1.9078343 -2.7578094 1.7040738 1.2879784 0.18342876 1.3522456 1.2787274 1.7182028 2.5918317 -3.1307929 1.1611001 -0.7944328 -2.4207299 -0.8392265 -3.0388527 -0.8003835 -2.4570565 -1.8051645 1.9128567 -0.12078671 -0.07994324 0.67356306 -0.29234162 1.4181775 0.18619278 2.1111312 1.5409958 -2.158585 0.8075064 0.36496007 -0.80013657 -0.54301345 -1.6790661 -1.0942233 0.78269553 1.0244079 1.2212046 -3.3501937 -0.88545626 0.79114395 0.29362565 0.6199382 0.25961745 -1.797529 2.8043985 -0.6859869 -0.49797016 -3.5748565 2.0809245 -1.1319816 -0.15464863 2.4470024	(S)-gabaculine is the (S)-enantiomer of gabaculine. It has a role as a bacterial metabolite and an EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor. It is an enantiomer of a (R)-gabaculine.
2051	-4.203731 5.083817 -1.3799837 -3.1498647 2.276072 -7.2332363 -10.144769 1.3218313 -1.9091249 2.2171369 8.70022 -7.788339 0.6735226 10.952225 7.0759883 -0.08088173 2.5075343 0.640306 -12.576605 6.371995 -5.404173 -1.7549644 0.3100857 -6.0246534 -1.785781 0.02392076 -2.3411198 8.534996 -0.7288313 -4.072468 1.4202818 -0.7141505 5.065337 5.101819 0.5082978 5.309769 2.0332906 3.530539 2.7727242 -3.1222565 -2.2079732 2.7045476 -1.3048556 -6.0492134 0.90326345 -6.2635837 8.098736 -6.775607 1.2702951 4.9883738 5.938784 -1.7143621 5.449894 3.985052 0.36480564 0.13566822 -3.2522316 -3.3551998 -6.1831627 -2.1342363 -2.3645713 0.36898175 -1.7624693 3.337922 -0.93572 -2.0321782 0.23299238 0.8046153 -1.0858605 4.0241857 0.8812586 1.39133 -1.6613628 0.91368455 -3.0955667 0.82066584 -5.4789233 8.2995205 7.731338 8.358452 1.3776507 -4.1585436 1.0356591 0.6951118 -0.9245241 -0.06615576 -0.98249114 -3.5451064 9.961264 -3.16662 -3.5514247 -7.389102 1.0741045 0.71210915 3.6167877 2.7381747 0.7421132 0.069145605 -4.866237 0.27894977 -1.9121321 -5.2579165 -5.904631 -2.5951805 2.8582664 1.2161653 1.1370089 -6.8028793 2.4162464 4.0364623 -4.908291 -3.725704 -5.618658 -3.4278533 7.4024525 -3.911331 3.5263214 2.8795257 1.7311934 5.5723977 5.2678337 -3.5442872 -6.070565 -0.8550571 10.20898 -6.736338 8.851954 4.4835424 -2.8053858 2.0713909 4.4135013 0.43901017 -9.500441 3.7516398 9.241715 4.4939575 -2.711784 -5.2755857 3.2909179 7.244247 -2.4374092 -2.1530418 -0.94383955 3.7666135 8.124557 -8.729611 -3.1030788 2.118579 -8.116567 1.8932912 8.9215975 -3.370028 -12.755094 2.6550174 -0.9704027 0.655242 5.4892592 -0.37691587 2.1016831 -8.212082 -1.9143085 -1.2238368 -6.12034 -2.2512267 7.51471 -5.3458004 10.13177 5.282362 -2.5592644 -2.7889419 0.041873083 -3.0746317 7.331042 -3.82531 6.1931357 -4.1569376 2.5334992 -0.80951434 -4.6935935 0.6799547 6.47086 0.11981608 -2.8512812 -2.9558232 7.057115 -0.8277961 -7.473045 3.8475988 -2.0919154 0.004105985 8.687287 -3.6898074 -1.1045604 -3.1899557 -4.7747607 -2.3217163 0.4395787 -4.3872256 -0.20556138 -3.1384168 5.257554 -7.299029 3.9672503 2.7604198 -0.08794895 2.558211 -1.8318733 -1.9755657 6.8054786 3.4789786 -3.4779115 8.836565 3.2372875 3.5997849 6.0076146 3.2185788 -1.3481475 5.646045 -1.9645915 -1.6946282 5.6467066 -12.440947 -7.423759 -2.5064473 -6.348978 -0.46335864 8.936393 -5.833581 2.2753806 -5.0228853 0.33908984 10.51718 1.8840423 -4.7041774 -1.6138086 2.3163886 -1.1962844 1.0647819 1.4984138 -0.040125404 1.4955176 -5.8308353 -2.6387541 0.13473065 -0.4703693 -0.71957695 4.9715104 -0.83672506 -3.9719818 0.7598798 0.88084966 5.064549 8.8205385 -1.6713855 -6.027671 -0.6374117 2.1595502 -4.7910438 1.2773638 -7.0096545 -3.0061638 -3.0771666 -5.2501955 6.815872 -7.257435 -0.30896738 -4.343442 2.07827 -0.4228955 5.054618 2.442824 -2.9299772 2.638676 7.9196334 12.975333 -6.877118 4.6979694 5.9302716 2.040032 -0.2961132 -8.203037 -7.1997356 -5.211306 7.228752 4.5916533 -2.9244742 5.3620253 -2.3305452 3.7823071 -4.2307854 2.0433517 2.8276935 5.833078 -4.9053164 3.401161 -2.7138748 -0.11718125 2.0946789 0.040169332 4.165094	Tyrphostin AG 1478 is a member of the class of quinazolines that is quinazoline substituted by methoxy groups at positions 6 and 7 and a (3-chlorophenyl)nitrilo group at position 4. It acts as an epidermal growth factor receptor antagonist. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is a member of quinazolines, an aromatic ether and a member of monochlorobenzenes.
118	-0.3059652 1.4072732 -0.6284981 -0.18389428 0.8150822 -1.6554724 -1.1465175 2.104108 -1.5402771 2.0884004 1.164834 -1.5021001 -0.013405502 0.1847267 -1.0011573 -0.4800475 0.9948828 1.0324302 -3.4653246 0.099914126 -0.92749447 -1.093988 -1.3825302 -1.9851861 -0.70438564 1.2637421 -0.13871607 2.4928205 -0.7582732 -1.5789297 0.022836804 -1.0194044 0.13474059 1.665921 2.5028598 1.8007519 -0.93320113 2.2316377 -0.2567991 1.3129104 0.16973877 -2.1309032 -0.48242572 -0.0029806842 -2.596546 1.27994 0.025015503 0.8471538 -0.5526303 1.3618971 0.47154787 0.29234266 1.6614811 0.5592364 0.10727553 -1.0152022 0.11720137 -0.7392621 -0.19470824 -1.7041155 -0.74480486 -0.55510634 1.5948638 2.094431 -0.34541664 0.8173034 0.5323376 0.73340714 0.9664653 -0.92176837 0.78666526 0.9613533 -1.5686042 0.83525246 -0.75692385 0.14013498 -0.7835949 1.461163 1.1362964 1.6392081 -2.1335814 -0.7119576 0.101099916 2.0746884 0.19178075 -0.41775137 0.46626812 0.43422353 2.2969313 -1.0574952 -0.2824765 1.83921 0.5837822 0.121372044 -1.2212805 -0.73741364 -0.15338948 -0.59758663 1.1730013 0.91399014 0.94936633 1.211408 -0.9611796 -0.42405945 -0.9112547 0.19106156 0.6025316 0.0026293956 1.3722396 1.1703478 -2.0884185 -0.21107562 -2.7058535 -0.5604525 0.25364342 -0.7325571 0.013474934 0.9501865 0.8355646 2.231349 2.008815 1.0222453 -1.1490444 -0.1071162 0.27556294 -3.4111254 2.2639105 2.1747549 -0.5183679 1.3946687 2.8208594 -1.1556166 -0.70957255 1.4317473 1.3513919 -0.7774432 0.52103955 0.20814142 3.548618 1.3671405 -0.8025721 0.11220312 0.5544667 1.9187784 1.8687785 -2.6081948 -1.6731541 3.367662 -3.4661813 0.035319053 1.183212 0.2732671 -1.7472844 0.19401589 -0.7564696 0.977298 2.4743752 1.3625376 3.1082122 -0.74373657 -2.5355096 1.3762513 -1.3141148 -1.5619072 1.5691271 -0.59122145 1.2510637 1.8933291 -1.0120852 0.5546053 0.6932119 1.6875638 0.16874024 -0.43411198 -0.2454122 -0.80946267 2.891964 0.74326485 -2.5551388 -2.8222332 0.6609179 -0.19384813 -1.0247756 -0.64871085 2.240368 0.92575824 -0.19813524 -0.51468325 1.0328338 0.66955036 1.7928659 2.7359946 0.15489395 -0.5226276 -0.9073824 1.4214036 0.3657534 1.5730139 1.2199531 0.26537836 -1.9219322 -1.1070766 1.3993473 0.63152206 0.61115515 -0.29615083 -0.19044138 0.7135443 0.43301257 0.10321081 -0.907226 0.9856778 1.1251367 -2.3048706 0.19790469 -1.1059728 -0.38837734 -1.0866814 0.92858773 -0.8365465 -0.7083409 1.5819639 -0.8253959 1.6930711 -3.072289 0.16344674 -1.7540776 -0.36776146 -1.4833012 0.84456885 -0.45909524 0.24811415 -1.1686983 -0.15283597 0.3236878 0.8146423 2.2561994 -1.0552301 -0.39753327 -0.6162826 -1.0437963 0.07062106 0.76310205 0.19517167 0.77608526 0.2289975 -0.16770148 0.31636178 -0.6349856 2.1737833 1.812448 -0.15141994 0.06386808 1.3276441 0.57289606 -1.2980101 1.7104895 -2.9441416 -0.3521182 -0.17421061 0.6794944 -1.5102669 -0.7154764 -1.3773656 1.1143512 0.07245963 1.9949296 -0.3413003 2.0228407 0.03440571 -1.7165749 0.05247031 0.30405742 -0.07901169 0.6427729 2.0536444 -0.010045916 -0.7872784 0.88512766 -0.5595187 -1.7352874 -0.99317867 -1.0989656 -0.7218167 2.5596738 -0.6267724 0.39982122 -0.115972385 1.5807388 1.453783 1.4903424 -0.30010107 1.438793 -0.26888853 0.2552244 -0.973416 0.5704486 0.48274475 0.3375936 0.97028923	4-aminobutanal is an omega-aminoaldehyde that is butanal in which one of the hydrogens of the terminal methyl group has been replaced by an amino group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an omega-aminoaldehyde and an aminobutanal. It is a conjugate base of a 4-ammoniobutanal.
146026566	1.5970759 16.530634 0.51872385 -27.927753 4.152142 -32.432766 -16.994457 11.220774 -19.480366 8.578251 20.40906 -27.415089 4.519491 -3.5391629 -0.4423498 -15.785013 -3.695348 -0.118119225 -23.47942 11.605662 -24.84594 -9.474245 -14.2160635 -20.91634 -7.6509376 8.202366 9.466534 17.204592 -12.84904 -19.599518 1.2660693 -11.805871 -0.8986945 15.432217 10.049976 6.2172093 -0.8838186 9.788658 4.176792 21.030602 -13.167441 -6.861188 -2.2872672 -2.9608738 -26.623507 -5.4928436 5.481961 1.8095741 -11.033176 18.456272 21.025923 5.883036 4.0503182 11.565514 11.291122 -3.9356382 8.170042 -1.7633617 -13.634652 -5.0644717 -0.029628076 -10.182563 15.559344 10.179873 -13.848692 15.095321 9.506376 6.515099 -1.3522122 4.2133822 0.844641 16.74112 -22.75777 -1.2467351 -13.471692 0.012344826 -13.487949 0.20732656 6.0319047 26.894909 -18.89597 -13.097487 -10.23523 19.67095 10.708816 -12.606237 9.168812 8.99636 20.24695 2.2606628 -2.9069664 -3.0841959 -8.845766 8.7817335 -5.8429704 5.4677324 -2.0579982 -0.7829836 -18.515118 4.908089 6.346574 2.2699504 -18.666866 -12.892482 6.974444 -10.003534 -1.8029559 -7.8021417 -2.6256185 18.59058 -17.192694 -16.266905 -15.632499 7.8215384 17.717821 -11.506992 14.506336 11.826324 11.924873 19.15988 12.855551 -5.3402004 -16.282366 0.97675496 17.598883 -26.849072 30.278856 32.191418 5.9357195 6.486676 34.45615 2.4824939 -21.417276 21.612127 19.2154 -3.4427788 -5.258203 -8.202549 30.704578 1.6483785 -2.8046305 -11.210651 10.926644 19.087812 28.046797 -29.276754 -0.88349694 15.522874 -24.894733 1.5022851 12.967568 -0.6916914 -20.488007 2.1417322 -4.0755396 -2.8048763 20.24366 9.397408 17.848341 -13.936242 -23.860245 0.47063747 -12.781021 -22.657707 12.092675 -23.439098 36.073734 11.447663 -14.390067 -3.6068869 -13.285042 12.409065 10.120989 1.7542231 2.5912168 -16.049408 27.071695 22.65555 -31.609581 -37.482178 23.553122 -1.793644 -14.0449705 5.6351686 20.370312 3.2779455 -12.906039 5.80417 10.555155 19.535488 32.607254 19.704256 1.8761373 -12.706145 -18.410326 1.5463235 9.150322 6.0939317 5.6288695 -4.644536 -7.22864 -22.587559 7.4810915 15.808783 -2.9951777 -4.5203385 16.364414 13.724532 18.557745 20.592657 2.2699668 7.2797866 4.701751 -1.8871261 10.042837 12.357286 -20.021578 1.9605012 6.5225058 -0.69482595 8.069839 -8.807627 -17.111092 1.296058 -28.579645 2.5766015 -1.880567 -5.4122467 -19.741707 12.383729 -5.4530478 9.656265 -18.919752 -8.660794 11.863049 10.878735 12.936329 -1.1825129 4.3110948 5.421161 12.595163 0.4099454 -7.1193585 -3.9933355 2.752177 -14.080609 0.8258186 0.26805568 -15.484235 11.817145 21.725332 13.122775 1.9417267 15.257146 -10.405709 8.726172 20.513622 -17.234749 7.2740493 -9.116081 3.724563 -14.260138 -8.618822 1.838935 1.5809985 2.039859 2.9604924 15.450287 20.794762 -1.0240002 -7.596021 -0.34531423 8.020725 16.884888 27.055067 -14.09398 5.3633704 7.770898 -9.414632 -4.0762606 -13.160085 -10.323263 -10.883402 11.969817 23.740948 -4.5747046 5.122816 -0.38409933 10.033064 -9.538147 29.516209 -0.26698977 16.066614 -13.146611 -5.417323 -20.60834 2.9854178 0.13713107 12.451277 11.161174	Kinetensin (1-8)(2+) is a peptide cation obtained from the deprotonation of the carboxy group of L-phenylalanine residue, and protonation of the amino group of L-isoleucyl and protonation of the side chains of L-arginyl residues of kinetensin (1-8). It is the major species at pH 7.3. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate acid of a kinetensin (1-8).
24779052	8.558523 15.8421955 5.1534367 -14.164684 4.6117992 -13.332439 -9.945019 8.465571 -16.369448 12.353991 24.636074 -16.484938 7.2690263 1.540113 0.73912317 -10.279983 2.4301763 14.522197 -27.589079 2.8347473 -7.6243787 -7.4298253 0.6863024 -23.176392 -12.471343 15.808998 0.49491626 24.999964 -13.189438 -15.462435 0.8326949 -13.559296 -7.52562 10.808921 24.975704 16.000626 -6.361287 31.188501 -2.127151 14.189584 -2.9260511 -20.278877 -5.9259186 -7.579419 -24.067286 3.6726477 0.060854465 4.552045 -4.0152755 9.928156 21.864796 8.715345 17.245964 10.755107 12.933963 -17.317163 -0.16131788 -1.4742798 -2.3733134 -10.369507 -1.2876006 -24.53649 1.9996936 28.874258 10.317696 3.7506607 2.758962 -3.4629426 12.803987 -14.557736 3.2060099 -2.615084 -11.871966 11.231144 -2.5428596 6.486951 -9.825534 17.009644 6.9204326 7.6410995 -12.096222 -0.72237164 2.2683005 19.138689 4.4246283 -0.61901486 6.443031 5.865948 28.701529 -16.624153 3.441757 11.110452 18.372227 -5.999174 -5.158818 -0.836501 6.531579 0.03322626 11.494559 14.800839 13.246572 8.284595 -10.652301 -1.4198546 -24.479937 11.154459 2.7225842 -2.4214017 11.395827 23.741297 -13.396963 6.395429 -25.054836 -7.071537 4.8020697 8.239111 -11.747923 12.283323 15.078643 19.766258 32.391407 3.171628 -7.9444075 0.91392225 16.484116 -46.451904 24.43944 32.365925 -2.0890808 23.755913 25.357323 -18.563087 -11.4716215 9.751374 19.356752 -4.7775965 11.985031 4.4377003 31.065136 6.0209694 -12.305738 2.0543535 3.214307 10.189931 27.184732 -36.028145 -7.4957137 28.438105 -20.729445 0.37566894 6.0113125 -1.0909117 -23.469751 4.6840672 -10.974916 9.398094 7.2596827 25.619864 37.253376 -5.4926577 -23.966526 11.918764 -12.021155 -15.757881 22.704357 1.0074252 10.441212 25.455605 -11.395085 17.126974 10.742304 22.487648 -1.6976435 6.467949 -3.1819477 0.6316624 35.5917 9.427756 -21.73133 -22.383879 2.135572 6.627202 -11.766445 -3.3849573 17.503897 8.087942 -9.043801 1.3338356 10.382989 17.994183 7.9797792 31.28687 -1.4974595 -3.709116 2.0823648 5.9677696 8.100344 14.136192 11.045101 6.0411296 -12.128436 -0.56153065 7.258147 4.4558015 9.962507 -12.462051 2.1371312 -5.4801865 4.8040743 0.9165183 -11.773354 0.121106386 13.276086 -21.173038 0.8568026 -2.644547 -5.942086 -6.6170473 22.02127 -8.30762 -9.204587 18.340393 -14.805951 8.501267 -40.863846 5.4021125 -16.758776 -2.465977 -11.39119 14.138563 9.648496 7.7769027 -8.686165 -15.190642 6.8112597 2.1802359 28.47543 -3.8800101 -16.66558 -5.544508 -3.34102 -3.708511 7.7171054 -8.466713 5.3418927 8.967148 0.3090098 -1.4948761 -7.228382 23.139822 15.031472 3.6524959 -0.8234748 2.2454543 7.0360827 -8.195656 16.945345 -13.673247 -18.35655 -12.748176 9.762121 -12.629826 -4.3383965 -12.912007 15.514502 0.6704966 7.375239 -13.139828 18.978535 -7.7241883 -13.647452 -5.4444237 5.405417 4.7749786 2.5872166 30.635752 -5.9485292 -7.61106 18.55766 -10.786403 -10.508105 2.7993777 -11.005406 0.19230235 19.159891 13.979186 6.727584 -9.471592 13.985868 12.887664 17.685926 6.9860597 14.161951 -3.8859603 13.619475 -11.804531 4.9254026 4.3740125 6.773446 10.340933	1-eicosanoyl-2-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:5 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It is a phosphatidylcholine 42:5 and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It derives from an icosanoic acid.
97248	-1.9798262 0.6222745 -1.6492006 0.47283137 1.10161 -2.8394647 0.17707181 1.1768994 -2.1674752 3.0749607 2.6484902 -2.643372 -0.26987565 1.5898066 3.5660799 -1.9648411 -0.013232693 -2.2242234 -5.6511383 3.0309784 -3.4621022 -1.9617882 -1.3592174 -3.7686765 -0.288364 2.267344 -0.18932629 2.873712 -1.2356077 -4.292589 -0.6710056 0.35703182 -1.6488149 5.8779635 3.0454316 1.6396621 -3.1771722 4.961638 0.11200078 -0.63765776 -0.59271836 -1.1546282 2.0395057 0.68031794 -2.7086573 0.43303347 2.1839144 -2.2714214 -0.41241843 2.8377848 1.1595483 -0.9741379 3.6646614 1.7899896 1.207932 1.2639686 -0.5619327 0.22653043 -1.055631 -2.2753448 -1.8483908 -0.29073587 1.4453524 4.1859255 -4.009254 1.0968947 0.111084655 -0.93280876 -1.0858765 0.18407796 0.016413614 -0.15845081 -1.4925718 0.69766843 -1.427047 -1.376851 -1.4155593 1.9377674 3.0703843 2.3537369 -0.41100413 0.043432035 -0.8978704 1.9173386 1.6628499 -0.5848304 -0.7806847 1.3902212 1.9236381 -0.0958772 -0.46878088 1.0942084 -1.7531368 0.85960567 -0.26634955 -0.16984417 1.5256045 -1.5237848 1.8953544 1.2617881 -1.9915551 -0.049038082 -0.5703565 1.9742208 -0.48557118 0.97620934 -0.7538392 -0.87773377 -0.3385157 1.5255103 -5.53042 0.30134445 -2.5397093 -2.9585238 -0.42654264 -0.06961309 0.3939047 2.9501333 -1.6252034 4.4639893 2.143058 1.3331112 -1.4754075 -1.0396768 1.9158293 -3.5105565 4.5870795 0.69712365 -0.2508698 2.2964432 4.135777 -1.6990333 -2.9248557 3.8495593 1.1030703 0.2289978 2.0354633 -1.3777907 2.3835728 0.74211055 -3.254051 0.9659015 0.032466404 0.027370496 3.9390094 -1.0085894 -1.2653205 2.5532157 -1.9868762 0.46730924 2.1926723 -2.816172 -0.7142506 0.6977812 -1.4302449 -1.5026388 0.5705565 -0.68226564 2.7164402 -2.1271734 -1.8240371 0.5055779 -3.8902888 0.99243164 0.5142034 -1.172992 3.537889 3.7946799 -2.0932324 1.5470341 2.1315515 1.5423682 1.853442 1.8236063 0.8128226 -1.2968607 4.317887 3.0813875 -4.0013094 -1.4208996 0.66300446 1.74418 -2.3864973 0.47136146 1.5317457 1.2531588 -1.5830666 1.2591178 -0.18442997 0.5008968 3.1797886 2.5166826 1.6809449 1.2398348 0.9295401 -1.5724628 1.4569607 0.6652113 0.33218282 0.7194965 0.22799721 -3.9629683 2.3937507 1.0632327 0.5858046 0.4663813 0.06700799 0.8032605 -0.2052558 1.4679192 -2.058033 1.8178293 2.0473118 -0.48034883 3.4979455 1.5569923 -1.0654286 1.2032357 -0.6868135 0.19248864 -1.7768519 -0.6023639 -1.8506011 1.6554066 -2.6368637 -2.2578897 -0.019019432 1.3154174 0.1403057 0.73076725 1.8233844 3.249009 -1.3946226 0.3386383 0.14459473 2.0108657 0.23695558 -0.15102705 -1.6894097 -0.1078949 0.24199659 0.16228998 0.55408984 -0.06893369 -2.4239259 0.29815578 3.0696573 -1.5311303 -2.7646937 -0.30455905 1.71091 0.05469252 1.6631173 1.9457026 -1.0441393 -0.8472383 2.0851405 -3.2727375 -0.13984072 -1.0825533 2.2064238 -0.43527865 -0.6974578 -0.42373428 0.6869711 -0.15350217 2.8319862 0.30586743 2.7048469 2.9138465 -1.2123452 -1.6614683 1.6329913 4.2140126 4.4195237 -1.3742719 -1.2822721 -0.5059465 2.2945387 -3.9865532 -3.7074916 -1.9393456 -1.4198357 2.6724348 3.4446082 -1.3101707 3.4770966 -0.17846833 3.4004972 2.2186618 3.6724677 -1.766296 3.2487195 -1.0340499 0.43085757 -3.8924246 1.0667797 2.2949972 3.7296758 0.13069814	S-2-(dimethylamino)ethyl thiosulfate is an S-alkyl thiosulfate having 2-(dimethylamino)ethyl as the alkyl group. It is a S-alkyl thiosulfate and a tertiary amino compound.
71581179	10.660421 23.647125 7.8044834 -11.807233 6.097488 -25.740032 -8.204176 17.309105 -1.4530923 18.033344 24.678307 -17.356459 1.5216186 7.413409 6.2813315 -13.422203 7.6779594 4.4900007 -37.18519 11.701699 -21.515444 -18.264986 -17.171017 -23.174603 -19.516983 12.259899 5.0657473 24.484917 -11.938982 -18.773083 -0.97200406 -6.5604205 -0.13972133 18.111153 27.300734 13.002876 2.7235262 26.303204 -0.9608451 9.515411 -12.075018 -8.752313 -4.875672 -9.253444 -23.21639 3.3921988 7.5802526 1.116787 -5.903857 10.09447 27.85659 2.9444492 19.142782 14.644421 20.145023 -10.858714 2.2458088 -2.1506433 -8.494377 -14.673151 5.7852592 -19.001091 7.7119083 21.995167 1.1142371 0.015775844 8.158268 0.52453655 8.719895 -5.0512896 2.8640332 4.8793197 -21.844015 9.0582905 -2.9064722 4.8024306 -19.364635 12.989309 9.006446 6.7868304 -11.663667 -10.193269 0.55653095 14.880323 3.775501 -2.4853144 12.223468 8.625581 23.46928 -14.715551 -2.0843182 2.959038 12.64707 0.30613035 -9.074531 -0.677985 14.662468 -0.989243 8.325005 7.7666955 12.700237 10.494752 -14.09925 -1.7108063 -9.592084 1.8102465 1.4601048 -1.4996892 11.975106 26.965807 -21.63668 -2.1481144 -19.634432 -5.58655 14.345971 1.864601 -7.833504 4.8073025 18.96879 19.644966 29.87647 -2.0254102 -22.641052 0.013427991 17.749588 -36.9186 33.588223 25.124916 -4.322437 27.856085 20.679987 -6.9738083 -19.47828 19.65977 29.42399 -1.4891233 11.292059 0.09007229 34.024292 17.174236 -3.6068947 -5.593217 6.1329927 19.388454 32.67254 -33.25665 -7.394091 33.45499 -27.96285 2.025159 14.184062 0.29717764 -28.829779 3.1697533 -8.010826 6.4063673 17.748886 26.565987 32.71857 -12.137469 -21.058464 6.9075284 -21.67607 -14.968602 16.616016 -10.468627 27.07571 19.523926 -20.752344 4.1708627 8.13379 17.53054 9.625952 -4.7516613 0.9506106 -5.4758763 31.767412 11.470506 -5.6666102 -11.319223 1.9847254 1.8493094 -9.597392 -3.122377 17.099546 2.7726212 -5.3399844 -4.0053406 7.178208 5.6001763 14.753915 21.524433 1.5544859 -4.0346003 -5.9891324 8.035825 5.9440517 0.5617717 1.7787952 0.5456806 -10.534359 -9.718545 12.866364 17.104982 5.188227 -1.0008739 3.2206535 -5.7239413 14.575328 11.252839 -1.6836016 4.4147058 5.659372 -4.5378876 1.5209575 7.323987 -4.5363855 2.4598618 18.155148 -3.7090328 -5.5903654 -0.8291977 -13.481304 9.780662 -29.328108 -6.7015753 -9.466058 -2.1554263 -3.0938292 2.6313567 1.3180087 13.945447 -7.0114775 -10.601912 3.5376995 2.0770783 26.476946 -6.673097 -6.862131 -7.643486 5.5727954 -1.8176191 0.6505714 -8.90381 12.706345 3.1467874 2.8026314 -6.151844 -6.4426785 8.906365 19.766983 7.6713424 5.1331215 1.4244416 0.6769147 4.029028 11.816809 -22.043148 -11.760754 -8.91954 2.4003198 -11.5973215 -5.3240247 -6.759285 9.757585 -2.764207 9.274424 -0.44937456 16.463581 -8.089447 -4.5937862 4.0515585 14.157154 1.2847407 19.770205 15.001056 -1.752818 -12.617043 7.2833977 -0.6722883 -2.709471 -3.4361012 -12.317855 0.7936675 19.438961 -2.0819845 0.8675823 -11.206319 12.8617935 1.632206 20.671268 2.6413934 18.067978 -6.41174 8.044463 -17.74668 0.022835128 9.862441 6.6313086 9.377844	(8Z,11Z,14Z)-icosatrienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (8Z,11Z,14Z)-icosatrienoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an all-cis-icosa-8,11,14-trienoyl-CoA.
70678541	6.868439 29.955769 -11.814754 -20.59759 2.1812356 -31.600937 -24.986385 23.130566 7.6157875 24.426071 22.392517 -50.415268 -7.350745 27.35286 7.890543 -25.052385 22.806938 -10.214203 -61.090958 10.176359 -14.239543 -32.922684 -29.676746 -13.957131 -20.152739 20.811459 0.026813388 34.80372 -8.619563 -40.176666 2.9083385 -1.8153712 3.816238 29.736448 31.091242 3.5922103 -14.001798 28.719913 5.754179 5.6703315 -22.17299 3.248782 3.3512292 -27.272392 -32.79996 -3.7577767 0.14543778 4.3117013 -4.611416 24.337748 20.30488 -15.443732 19.179468 19.822346 20.291624 8.586798 5.265236 -6.296571 -16.481518 -14.635247 20.17925 -17.845673 1.7160301 17.549604 -21.464321 -7.14486 15.67966 27.728384 -1.6605006 -0.89589894 2.708419 9.66875 -44.702507 -4.9986444 -2.0060835 -5.9357862 -16.420319 18.47639 19.057945 33.345997 -5.9022484 -20.895061 -10.169778 28.921465 9.6484165 2.2456589 18.02967 9.359234 19.89591 -22.197388 -15.940823 3.2981586 5.3274503 -3.0452442 -8.593224 9.327024 12.68328 2.81892 -11.543249 -2.170223 10.131566 -25.221191 -32.099236 -1.3449712 13.973615 0.05667068 12.812843 -18.926287 -0.27758697 32.81088 -18.191957 9.819273 -20.628756 -12.678414 33.88861 -10.018459 14.843633 -4.2230353 18.978611 33.243603 26.86356 -7.4072185 -31.367128 -1.4579165 17.855 -42.95829 50.484924 16.63554 -4.151474 30.815178 23.402458 -6.840142 -29.141605 23.2377 49.547226 9.619003 9.781074 11.708713 56.264137 37.79445 -12.456467 -16.630861 0.2176573 20.132853 34.19632 -35.199013 -20.805994 37.699635 -41.87246 3.6238618 15.904696 2.4486613 -55.700863 -1.6495798 -7.590994 -0.2555428 41.462646 36.147976 39.52235 -30.776226 -25.842546 2.3525841 -27.113865 -23.77748 8.603302 -20.225998 51.588966 24.221422 -20.67679 -3.1679945 -1.8256193 8.250433 22.019014 -5.44879 5.1284986 -18.299276 20.170332 23.53292 -3.4475317 -3.8797088 3.4279373 -1.5537865 -18.617727 -16.802662 27.519762 -7.790571 -26.873339 13.37359 10.556122 6.7267494 49.38055 21.285212 -1.9332007 -9.861172 -12.2462635 6.688896 9.885377 -4.1673822 10.235345 -2.3478134 -9.414648 -15.404376 10.973891 33.237595 -8.17335 -1.9603474 13.630051 -8.23109 20.162987 23.573978 3.5020292 25.602314 4.004205 -3.1125708 16.287567 13.328507 -4.339282 9.33656 11.878256 1.3854208 13.116169 -32.90915 -26.629278 11.280203 -38.111668 -14.047938 3.2357287 -17.409801 -0.80679595 -6.082425 1.007458 20.337841 -13.664317 -28.944818 5.7456636 17.622665 40.742737 -7.872714 2.8163855 -18.93714 9.791524 2.4469056 -23.461628 3.7709522 -3.6045806 -18.63086 9.447366 6.8061166 -3.4812088 -5.161332 29.198345 12.855686 -11.480799 9.230732 4.1192756 31.810104 19.623978 -27.42377 -4.6228952 -27.140785 -7.5391912 -27.065216 -10.443753 15.988444 0.41269735 5.100221 7.391322 9.0074835 9.632504 -8.65997 -12.792489 15.636271 20.591412 16.465347 31.026466 1.0817349 6.27637 2.2196035 -5.8884125 -8.509402 -9.664751 -14.793739 -2.321004 -6.027288 17.261648 -19.719936 -12.381192 -4.0137496 24.437847 -18.43853 25.161955 -5.7762156 37.416355 -3.9680336 -2.5554562 -41.793133 11.887664 12.012253 9.487276 26.147205	Cobamamide is a member of the class of cobalamins that is vitamin B12 in which the cyano group is replaced by a 5'-deoxyadenos-5'-yl moiety. It is one of the two metabolically active form of vitamin B12. It has a role as a coenzyme, a human metabolite, an Escherichia coli metabolite, a cofactor and a prosthetic group. It is a member of cobalamins and a corrinoid.
53477648	1.3485274 26.749716 0.8443752 -21.319283 -9.770934 -49.687332 -4.1081085 13.269709 17.369757 27.420418 16.079208 -22.852253 -4.6731153 24.928188 19.586731 -23.895409 25.313822 -11.345893 -80.96085 10.893751 -10.87245 -44.065784 -36.054733 -32.062954 -32.379646 3.2862234 9.593522 54.260403 -10.176721 -27.188347 0.5683648 -2.998456 14.483133 26.040955 62.064438 10.188625 -8.453749 33.656277 3.3627834 -2.1408525 -12.488746 2.1922398 -3.1596162 -18.636486 -29.363636 8.357595 -0.7215688 16.185198 -7.2718143 50.77617 35.077354 -17.256544 40.48851 25.48731 44.878304 -4.3396726 -17.062368 11.656476 -12.958267 -21.37275 22.794937 -33.32736 3.5229712 45.780647 -23.945518 7.8772078 16.387405 0.85266876 22.250458 -16.721828 13.272915 20.476515 -49.517475 16.770163 -4.280912 -9.602242 -50.1164 32.251556 8.692544 -4.2853627 -33.41873 -14.681652 -15.491576 17.379396 13.097813 -5.2700334 21.86578 -0.058743864 32.48915 -14.831956 -4.3357806 6.730952 21.75382 8.205433 -6.9378724 -11.357137 32.68859 3.679238 11.561525 -12.783304 29.345352 -3.3580363 -46.41719 -12.733313 7.070485 22.501457 -3.4304779 -4.0961685 17.34116 22.729425 -23.857977 19.107388 -17.956497 -8.215311 24.929052 -28.714142 -22.109564 17.459435 38.61532 45.977055 42.374817 12.116842 -6.9028983 2.6299987 18.415733 -80.18294 56.50566 40.293106 -31.011238 39.59032 13.306365 2.7424839 -48.304825 47.018967 71.23359 3.6617532 12.302972 4.220629 76.1827 50.911175 -32.22509 -0.60939395 4.131642 26.69207 58.22518 -73.65412 -23.816767 43.245743 -61.600636 10.266701 5.378165 7.182626 -57.304836 21.674397 10.230746 10.184954 54.417526 52.573544 77.91386 -25.743961 -72.9401 11.939801 -26.358335 -23.327232 17.087587 -9.388416 66.90894 41.096294 -41.084087 3.0785332 28.020721 48.253834 14.24613 3.2843983 -23.423435 -7.075453 56.360138 44.77 -18.932096 -15.655717 -22.991503 4.951744 -42.326412 -2.131524 27.07414 3.1996238 -4.27294 -15.858044 8.728573 1.556276 16.97416 44.40245 17.089607 2.3670766 4.3886957 19.688288 24.627384 2.5515113 8.777155 14.643506 -4.0974526 0.44128767 25.31832 44.199226 10.348727 -7.2775264 3.0705638 -8.52844 9.244929 21.645636 -10.828564 3.525165 -16.601093 -33.43828 2.318929 9.126211 3.9089851 -2.5530944 34.20298 -16.901796 -7.4671006 15.968434 -20.710022 30.914452 -41.22665 -6.240851 -30.455454 13.3263855 8.928104 16.227373 5.1325054 13.887142 -5.1569505 -10.750453 3.8835084 6.4858985 35.62375 -15.55065 -41.01982 -35.05079 -10.605863 5.205328 -4.5146317 -12.097531 12.713079 10.668506 2.2561016 -14.786764 -15.188209 14.291993 17.794926 3.8122132 -11.616332 15.322548 19.05378 12.922509 14.621826 -47.535175 -21.62606 1.3093317 -22.27887 -38.41348 -5.647472 -0.9078489 6.621081 5.8866305 25.576162 15.553128 31.093754 -11.098544 -10.96285 -3.171399 14.591849 8.04124 36.043808 48.363415 -5.0700645 -12.912586 20.747765 12.852133 -23.579355 14.945173 -13.7674 -4.2038717 34.69999 -23.305779 -18.38778 -15.947893 50.813717 25.12784 31.36824 -5.637022 50.329567 2.8345988 6.512054 -45.656822 0.46738362 1.762607 24.846495 14.667013	4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol is an oligosaccharide phosphate that is beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol in which the terminal mannosyl group has been converted to its 4,6-O-1-carboxyethylidene derivative. It derives from a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate acid of a 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-).
448893	0.03873571 0.84908855 -0.48653984 -1.5781521 -1.4900041 -2.2674701 -0.37158018 0.57830036 -1.3110491 0.53878754 1.392007 -3.2670567 0.41974688 0.017317355 -0.5048914 -0.7051667 -0.23550619 -0.81088126 -2.3942587 1.147495 -2.2037687 -1.8495078 -0.2576486 -2.2459664 -1.1239374 -0.22414741 0.28151184 1.9286731 -1.2242873 -1.7728549 0.34984994 -1.8121479 -0.78996986 2.4400814 1.9801899 1.483373 -0.9241599 1.5199101 0.025878621 1.8977723 -0.9487475 0.11651273 -0.25219375 -0.9301558 -2.1362236 -0.4595828 0.16787809 0.7707182 0.049904108 2.6176634 1.7518166 0.3727569 0.16249974 1.5944932 0.68947333 0.07737867 0.26220706 0.37725627 -0.3324814 -1.0169636 -0.6597403 -2.7408543 1.1076151 3.4509225 -0.8831876 1.1150582 1.756147 0.8066357 0.19340083 0.6588975 -0.10570836 1.4767745 -2.1455073 -0.78615344 -0.7679161 -0.9129041 -1.4247141 1.2812095 -0.04482293 1.2251998 -1.1568223 0.3173727 -0.6948252 2.2306416 1.1063459 -2.008018 -0.6666328 0.20113786 2.740265 -0.22571227 0.05632957 0.24075821 -0.36764452 0.7422284 -0.1741373 1.6905553 0.09540288 0.796362 -1.0080659 -0.22077453 0.5200373 -0.62242305 -1.3082796 -0.49980766 -0.7302953 -0.044850044 -1.2711227 0.34513775 -1.2987031 1.1003186 -0.55160445 -1.6771872 -1.8599437 -0.5479776 -0.14355388 -0.2514524 0.66905665 2.2335145 1.0175805 1.9592757 0.74521124 0.56256104 -1.0044187 -0.12779506 0.53465897 -1.4489636 2.896021 2.2096334 -0.3632766 -0.20065178 2.9711566 0.13651042 -2.61083 1.687771 1.7974162 0.1719763 0.08415447 0.89899117 3.7591863 0.20015481 -1.3399427 0.21903324 -1.3414232 0.8126658 2.1773102 -3.3651848 -1.1987312 0.82533896 -0.6500261 0.66817737 -0.998238 -0.8770348 -3.034509 1.0843283 0.67522174 -0.8066962 1.7494025 1.3135769 1.9074515 -0.73913246 -2.1059964 0.2623124 -0.380781 -2.0228107 -0.223256 -1.2217966 2.9907234 1.9335576 -1.9717528 -0.037922025 -0.1452602 2.6286843 0.31701657 1.2558892 -1.4844311 -0.75627685 2.9371557 2.9392266 -2.3299913 -3.2463865 1.1243011 -0.36270922 -2.1520333 0.9133331 1.8833076 0.6128339 -1.5507697 0.45938626 0.81999135 1.8177136 1.2910106 2.4639952 0.5895977 -0.96231085 0.4064328 -0.6848984 1.7287458 0.90371585 0.3590932 0.046649247 -1.0208899 0.10397949 0.6995593 2.0417278 -1.1445723 -0.45497766 1.5263563 -0.02994676 1.1145252 1.4659196 0.10079245 -0.6091502 0.134689 -0.47612637 1.2157056 0.6451985 -1.2136316 -0.9590971 1.2894601 -0.21240216 -1.0168707 0.73707676 -1.8750006 1.47208 -3.299204 0.5463517 -1.5788033 1.5442564 -1.6445055 1.2803909 0.8146567 1.2407268 -1.1531129 -1.1652907 1.4643567 0.37419072 1.1804547 -0.36739764 -0.9696112 -0.6434737 -1.1430795 1.0726321 1.0050695 0.30592668 0.20726703 -0.90207934 -0.25424773 -0.72899437 -1.9106903 -0.65941465 1.6610371 0.59920895 -0.8625176 0.3648296 -0.42848423 -0.47892407 0.80882573 -0.1259341 -0.16474843 0.45861968 0.48039186 -0.86360943 -0.8084726 -0.46975046 0.49025887 0.99612933 1.2594364 -0.12314421 1.3865408 -0.6779435 0.5220449 -1.7368033 0.5000268 0.9681057 1.2987452 -0.16770718 -0.001477126 0.024851277 0.35130718 -1.0592425 -2.162455 0.7522987 0.60029775 1.3602557 2.039248 0.16706112 0.28294998 -0.50652033 1.1997199 0.47072482 3.0056672 -0.09940168 1.5268779 -2.2014263 -1.22997 -2.7123053 -0.59145075 -0.5045491 0.43510178 1.3751894	(S)-2-methylbutyric acid is the (S)-enantiomer of 2-methylbutanoic acid. It is a conjugate acid of a (S)-2-methylbutanoate. It is an enantiomer of a (R)-2-methylbutyric acid.
134780	-1.4829509 6.0950503 -6.623858 0.45720986 -1.9936012 -4.3910494 -5.2833133 0.9943133 0.6384362 0.2903462 2.8739507 -6.8345165 -0.25969398 7.879249 -0.7748476 -0.62786186 4.281324 3.122782 -8.038738 2.7992022 -3.0036235 -2.2006545 -2.0559778 -3.1594253 -0.8772824 -1.5094248 -1.4955888 6.3214755 -1.9815428 -4.308756 -1.1787175 -1.1636611 3.2127037 4.8630624 3.0764794 3.6958506 -0.5088228 -0.53544253 -0.48645633 -0.1710738 -0.3463623 2.1700702 1.7030326 -2.8410044 -3.1516993 -2.5166812 4.6846547 -1.752818 -0.5680555 -0.5125001 5.66985 -0.24483334 1.5812026 3.1736207 -3.7231846 -0.28534693 -1.4821135 -4.4641194 -3.160145 -1.5456758 -0.7280098 1.2941915 -1.9271195 0.80534434 -3.586101 1.5740757 1.924196 5.619738 -2.619419 3.7128215 0.7598028 1.9279952 -0.66250277 -2.7583127 1.2343535 -4.4778786 -4.1927104 7.255919 8.202399 9.171623 0.51818275 -5.4894075 1.0848842 5.3139343 -1.04834 -1.2896049 1.9990739 -1.6280838 8.687118 -6.2908993 -1.6043476 -3.5854785 -1.4414709 1.4855974 -3.5576656 3.8139305 0.12989904 -1.0251216 -4.5447145 -0.05692716 -2.946979 -5.0246153 -6.9131765 -0.31442678 6.113264 -0.27786428 0.6765295 -3.9698956 -2.1168306 4.376749 -3.1109402 -3.8612292 -2.6188731 -2.1832998 7.642213 -1.7932258 2.2854192 -0.41376585 4.133073 5.3105903 1.2166315 -2.6106758 -7.597776 -2.3969095 6.913085 -4.7440677 8.700758 3.8954227 0.6979786 4.754419 5.6919866 -0.5419543 -6.9622107 2.1530464 9.786496 2.3624492 3.2134225 0.20340103 1.5703139 7.7600775 -0.6216572 -2.4668396 -0.6495856 4.9909015 7.0373635 -0.07116693 -4.0745993 5.137571 -3.4179037 -1.7331622 6.060356 -2.5135856 -11.84933 0.5167758 -0.857906 -2.811023 5.814184 -0.02150485 -0.014848601 -5.9551587 -1.1710402 1.1788994 -9.181687 -0.93483406 2.5839925 -6.301909 10.191721 3.2041795 -3.233261 -5.414146 -2.5237396 -0.6246265 7.125108 -2.2604663 1.3585693 -2.9855726 1.376567 2.532061 -0.9810184 4.9518485 3.2355804 -0.4842859 -4.210825 -4.5760636 3.2664847 -2.8033888 -3.6432166 5.026208 1.0481026 -0.5704407 6.698989 1.0493062 3.1480765 -2.226801 -5.39328 0.52094287 3.1839857 -1.8197894 -1.2775298 -0.17168605 0.9711425 -8.751324 1.3030261 3.4871373 2.7936518 4.8236775 2.541603 -5.950687 4.5446377 1.4534138 1.9882238 6.1346073 3.08031 3.9541385 4.554672 1.7302266 0.34196708 1.3107771 -3.5974107 -1.3657923 3.8567827 -10.246806 -4.1497316 -2.1273973 -6.1125493 -3.1942773 4.655616 -5.9800167 -0.16515854 -4.0843477 1.1069974 6.057772 3.616128 -1.3084538 -1.8009744 0.017032936 0.30512762 -0.32432953 3.204837 -2.5670865 -1.956609 -9.017526 -6.3092475 1.4105917 -1.738954 -4.12458 4.9903474 1.8569189 -1.8158423 -0.07188335 6.2700434 5.161174 1.2028654 -0.41234696 -4.263417 2.3083053 4.5106516 -5.09965 1.3742139 -4.976313 -1.5298291 -4.186208 -6.9995375 3.0298157 -6.304297 -1.9874601 -0.001617074 2.0359511 1.6134386 3.3831525 2.7596633 -1.5125389 -0.49037364 7.881276 7.1348953 -2.3354826 3.103124 0.8927657 -2.2564712 -4.9037337 -9.084312 -6.0628777 -3.9103415 5.191767 3.5376577 -4.5599203 -0.696169 1.1187928 4.8063073 -0.15587068 -0.12652357 -0.832773 7.7969313 -2.1131194 2.5889826 -5.362577 3.8214521 -0.60164326 -0.9534806 4.6406894	Pomalidomide is an aromatic amine that is thalidomide substituted at position 4 on the isoindole ring system by an amino group. Used for the treatment of multiple myeloma in patients who failed to respond to previous therapies. It has a role as an antineoplastic agent, an immunomodulator and an angiogenesis inhibitor. It is a dicarboximide, a member of isoindoles, a member of piperidones and an aromatic amine. It derives from a thalidomide.
70678755	-11.737331 12.211259 -9.886507 -10.677876 -6.184876 -27.369986 -7.0114613 5.367431 -6.2521925 5.7053676 7.5515814 -28.774694 -0.9615473 16.430027 -0.6496842 -3.9953365 6.3795347 2.6290488 -33.498936 13.017014 -26.082182 -19.94423 -10.176129 -23.81922 -9.373886 5.6126275 6.5250645 26.437325 -11.972804 -15.981564 2.1705792 -14.011212 5.062387 20.510221 16.692331 13.668627 -3.843282 2.1962762 -10.580678 10.475896 -4.143631 2.2963684 -2.056962 -10.952278 -20.060472 -12.8872795 15.144743 5.9259624 1.5595405 22.992064 20.70556 2.7268672 9.432908 13.588557 3.3111534 -1.0281056 0.6524172 -1.3153325 -6.6421623 -5.27046 -4.8056855 -9.154994 7.8085856 15.515172 -10.139927 3.2654748 17.084839 13.797464 -0.35410762 3.976774 -2.1341968 15.098366 -19.328522 -3.8367088 -3.6652105 -13.603003 -22.199455 22.419699 19.891163 25.512419 -7.576944 -15.620658 -0.63907707 16.570454 7.232746 -9.708749 12.335715 2.3596096 34.94627 -14.679987 -3.5505815 -12.53246 -1.8174157 7.252135 -8.212537 16.557219 3.1965635 5.6762486 -14.699342 2.2406821 2.7393305 -10.532778 -27.216599 -8.40561 21.46271 -2.3303154 -6.638237 -6.368974 -4.467719 22.441359 -19.1804 -19.503971 -22.157866 -4.3142176 24.104109 -12.667569 11.15088 8.517244 13.930075 23.320827 8.397252 -2.1951344 -25.541313 -6.1236267 26.249977 -31.015736 36.305027 26.981634 -4.13574 17.853554 28.314617 -3.3788846 -30.681849 16.6441 35.193844 3.9127274 2.9520957 -2.0641391 28.412903 15.112461 -10.9644575 -9.941653 -1.248472 19.774082 35.628006 -22.474136 -7.622035 18.643538 -23.959715 -2.5427701 16.187237 -10.158154 -44.493996 9.540683 -4.0042324 -6.826342 28.075293 9.61711 15.911371 -22.961992 -19.541916 3.1012657 -25.373528 -15.806557 11.625661 -15.008872 43.94443 17.500788 -15.365379 -13.527133 -5.7326508 20.051914 21.686455 -3.6253173 -3.365992 -18.115154 23.878527 27.510326 -25.999538 -8.488141 12.281266 -2.1402714 -20.16727 -4.6125007 19.263851 -7.671449 -7.453853 14.262508 11.083297 9.779909 24.864485 13.082514 7.6877117 -9.079077 -10.126685 4.0747886 11.003091 6.0781517 1.7608459 0.5281731 -2.955198 -24.923035 11.687265 20.063797 1.9633296 1.7083278 8.039416 -7.320868 11.752917 8.396258 9.939822 6.163426 6.5452056 0.32033944 9.160993 14.107528 -9.217899 3.4074838 -1.6109153 -7.084303 10.42335 -24.983936 -16.974705 1.5903603 -32.117165 -6.855193 3.7982194 -3.7511015 -12.660941 0.6557441 6.8594956 17.152164 -1.5886369 -5.9525323 1.6959596 -1.7015281 8.840133 1.5451475 0.3096689 -3.9685478 2.0159526 -13.35492 -7.023259 -0.66872424 8.081644 -9.679775 2.819179 -2.1972716 -11.5846 3.591033 26.198668 19.480085 -2.033322 11.844269 -15.249441 5.4996805 19.627005 -18.83842 1.2786345 -6.5351367 -3.7013938 -15.911545 -21.519428 4.4510474 -15.985526 1.8542229 4.623677 8.471359 17.318203 5.626319 5.081835 -13.898133 -5.481965 21.39178 31.758171 -9.001108 5.5211 8.305511 -6.302664 -10.363683 -32.04041 -11.744387 -14.837493 20.77747 25.106133 -12.7215805 -3.8352106 3.1576035 26.801605 1.0488402 11.928289 -8.852979 34.63827 -16.056799 -2.0055459 -27.958458 7.357639 -5.9282236 5.4317837 13.41352	Largamide G is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a macrocycle, an organobromine compound and a cyclodepsipeptide. It derives from a D-glyceric acid.
52925088	7.6864243 15.494286 4.4397135 -12.110795 4.3627505 -12.1328335 -9.22889 9.729482 -12.339633 10.294309 18.259825 -14.334932 5.51633 -1.8258752 -1.2553174 -6.822273 2.829328 13.799503 -23.162992 2.1161232 -8.231829 -5.1381435 -0.28150514 -23.673553 -9.106556 13.203581 0.055493012 21.69709 -12.104349 -12.061636 1.5441484 -9.212891 -5.0335193 10.804483 21.446768 12.373623 -6.7035985 26.14219 -3.3138773 10.261947 -1.9620211 -18.336508 -4.668674 -7.2846227 -21.479841 2.167919 -2.709636 6.1029034 -2.9374635 10.725294 17.066196 8.672115 13.6292515 11.379593 9.338556 -16.25406 1.0349078 -2.0612721 -1.0321276 -10.179975 -2.7604632 -21.052288 3.1250002 27.738289 10.129648 2.3346708 1.3847097 -3.7175756 11.001953 -8.591482 3.209914 -2.0702446 -12.100943 10.992411 -4.0927944 5.2953677 -6.750685 17.035007 6.3382187 5.2553673 -12.262539 -1.2821338 2.4827092 16.965042 3.0199366 -0.82119435 6.4863706 5.7271066 27.088358 -15.888289 4.3826923 10.052046 14.707 -4.833451 -3.858066 -2.5696855 4.786305 -2.1173081 12.352921 13.780558 12.602828 9.740648 -11.069801 -2.3664868 -18.434921 9.797114 4.5130157 0.620028 9.24731 20.433388 -11.615848 6.888104 -20.913965 -5.074996 2.5958006 1.9326553 -10.7555275 8.947554 14.459755 18.341679 27.582983 5.338412 -9.729597 0.21909773 13.474303 -36.829662 20.021904 26.603918 -1.5751948 19.703915 23.626837 -15.561836 -9.639354 10.69602 18.560839 -6.7340164 9.243683 4.8830633 27.524824 5.4151144 -10.900762 1.4529675 2.3180943 9.795601 23.435013 -32.48847 -9.439274 26.436827 -20.28648 1.6333214 5.859762 0.27970582 -17.591272 5.0176725 -9.875717 8.552382 10.162231 23.730946 32.40605 -4.818533 -22.120012 6.739608 -12.561515 -13.697192 18.220081 1.2225927 12.536822 19.929094 -10.55772 14.469797 9.1344385 18.314642 -1.7189747 2.2177625 -4.0944023 -0.8490795 30.279682 8.177366 -20.394411 -20.753593 0.9564884 4.314813 -9.524877 -0.03673619 16.644703 9.469014 -3.545582 -1.1688468 10.953598 15.239792 5.2732105 27.73586 -1.9796498 -3.5218227 0.54993737 7.002288 6.326652 11.834071 9.400152 4.4716153 -12.211785 -0.942924 8.317095 5.660502 7.726894 -11.936544 0.57192343 -3.8558125 2.0144281 1.2019255 -10.036323 0.06603055 11.274862 -19.23932 1.1937072 -2.913122 -7.31046 -6.177471 19.499882 -7.330115 -8.764894 14.090876 -11.284696 10.074222 -37.500565 4.8306975 -14.863039 -1.7883911 -11.041768 12.866093 5.3182817 6.6492643 -8.377173 -10.899379 3.5332413 1.4837587 26.07711 -2.510521 -12.758689 -4.1687546 -2.38362 -4.0589256 6.9327464 -6.194073 6.635431 7.6301165 1.3257393 -4.15996 -6.7037354 20.50035 13.873427 -0.7057972 -1.118727 2.593393 6.1318536 -6.781226 14.26793 -16.856949 -15.538331 -8.628744 6.608486 -10.902114 -2.8535013 -9.946197 14.03368 -0.43315923 6.63386 -10.944906 16.075336 -7.2477674 -11.292496 -4.8858843 3.5925677 1.1830405 2.8438096 28.334038 -6.6895857 -9.592967 16.071075 -7.867017 -8.819547 0.26603338 -9.877994 -2.8904278 18.501104 9.996847 4.527346 -8.016653 13.038668 11.465519 14.219271 3.8366401 12.5778885 -2.5979092 11.03917 -10.533518 6.629244 1.7477995 5.015912 9.595337	1-(1Z-octadecenyl)-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-octadecenyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.
138052	0.18675335 1.9666277 0.77234787 -3.3946595 0.24622935 -2.5786283 -0.51996934 2.7267952 -2.0852509 1.9187406 1.4360318 -4.226453 -0.4169474 -1.1434352 -0.7862106 -2.4139106 0.05796554 1.5836798 -4.3491507 0.7071898 -2.5234437 -2.405097 -0.8173163 -6.224733 -0.9683574 3.3694718 0.63912946 3.6790032 -2.6639128 -3.1332712 -0.14379804 -2.2070024 0.40561056 3.374967 2.9660485 2.9493296 -2.439173 6.8211427 -0.83148867 3.8065813 -2.0618138 -3.0270643 0.21274209 -0.67155325 -5.047257 0.60094 -0.91537046 1.9836444 -0.35120827 3.686245 2.42555 1.5565349 2.4920728 2.9765847 1.7335857 -2.5799642 0.7270649 -0.45847148 0.5955613 -1.8465714 -0.74284077 -4.682209 1.1967849 5.1458316 1.3928818 -0.05833733 0.080111094 -0.37741476 1.2802106 -1.033614 0.6358876 0.18821965 -1.9644725 2.2926452 -1.1861429 -1.1121212 -0.6636851 2.9471622 0.4438023 0.43413302 -2.765994 -2.1274385 -0.3392774 2.6181033 1.3463659 -0.19369794 0.7923312 2.0563872 4.9641085 -2.3502235 0.43166602 2.832645 2.5181773 0.092719436 0.4628518 -0.6637484 0.5126473 -0.3639778 1.2997757 2.7315927 2.123853 1.716965 -3.1238687 -0.9712826 -3.663621 2.2956426 0.21869685 1.3880572 1.8060174 3.6391606 -2.1789827 2.3964152 -3.445467 -1.3590529 0.66618395 -1.2160202 -0.03896582 2.0887926 1.5512508 4.88419 4.478741 2.113179 -4.0059304 -0.43003532 1.0337219 -5.3659697 3.3461535 4.351911 -0.3125343 2.22194 4.651888 -2.7840817 -2.293457 1.7141938 3.5483985 -0.4443274 1.983715 1.2283053 7.904399 0.24343151 -3.6836717 0.96325845 0.5082429 2.9424665 5.562173 -7.09668 -3.465063 5.1861124 -3.8588152 1.64325 2.2541258 -0.63802975 -3.6738658 1.3772997 -2.1894412 2.2008834 4.1508737 4.951181 7.3308587 -0.34628543 -5.783891 0.7011054 -2.750323 -3.3125591 2.9467037 -0.24889982 4.385035 4.132105 -2.388354 3.328538 2.0600674 3.3747823 0.51151764 0.25507155 -1.3070178 -0.39585334 6.6804643 3.15097 -5.4506106 -5.526872 0.7318659 -0.6913832 -3.1984057 1.1932508 3.4624832 2.157464 -1.0371811 0.32428542 1.9528633 3.648249 2.6059206 5.631193 -0.95402926 0.19099072 -0.9525698 1.4860198 1.360041 3.3174703 2.4769845 0.27324477 -3.9379897 -0.5080306 1.9895225 3.330488 0.322974 -3.6703272 0.59718466 0.2801386 0.40003303 0.9654455 -1.0447856 0.45054144 1.7565073 -4.598975 1.3968917 -1.2114209 -4.337587 -0.9716219 4.5646553 -1.8019903 -1.7003686 2.8859725 -3.0472996 3.4514854 -7.810971 0.50129825 -2.1243763 1.867804 -2.7769656 2.7164516 -0.036971353 0.6362189 -3.0413954 -1.6888525 -0.3254129 0.40009937 5.080899 0.6313281 -2.4393594 0.5068251 -0.33853218 -1.6564028 0.4820647 -0.76005125 2.0718474 0.4415112 1.2546695 -1.0904888 -2.315963 2.4924238 3.9324074 -0.46823573 -1.1716682 1.1493855 0.8301778 -1.7219737 3.414233 -3.8603394 -3.4117208 -2.4014723 0.29635373 -3.8825545 -0.25390527 -1.4192941 1.870008 0.024960995 1.64425 -3.108783 3.3794792 -2.0027692 -2.8218405 -0.67587864 1.8347983 1.8304384 1.3874445 5.3265038 -2.1253715 -2.4507082 1.734194 -2.0117288 -3.1515496 -0.2285564 -0.24189451 -2.1088386 4.1094265 0.12899709 0.40466997 -0.037438527 3.789632 2.5368414 4.2627697 0.1576112 3.1648176 -0.26125348 1.1934249 -4.197682 2.4296608 -0.4520209 3.574838 3.1775734	9-hydroxynonanoic acid is an omega-hydroxy fatty acid that is nonanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a nonanoic acid.
60038355	1.6221545 3.9092007 3.0414999 -3.12812 -1.7235937 -5.7839117 0.46480352 3.0015795 0.7610906 1.6360202 4.0917373 -2.5306063 -1.5511241 0.22751403 -1.4488795 -2.524867 -1.6527592 -0.52854264 -4.4708657 2.36863 -5.377524 -4.2626762 -4.0241184 -2.638112 -3.1595826 1.2997866 0.66238767 1.8413749 -1.3503432 -2.5953436 -1.5039132 -3.2447636 -0.1673924 1.4794815 3.6104264 2.1613839 -0.11067959 3.4480135 -0.6537952 2.7013257 -3.3579206 -0.6340705 -0.96479326 -1.8556193 -2.433987 1.8533415 1.5934857 0.261621 -2.671509 0.80938727 5.7333283 -0.84521043 2.340402 1.7742288 3.8218427 -0.96314377 1.3300967 -0.52352643 -3.264401 -1.2440318 1.0463862 -1.7456836 1.4857504 1.84713 -0.18015923 1.9541341 2.4256966 -0.04392518 1.9412327 -1.2391218 0.5964058 2.8620934 -3.570778 -0.42665988 -2.4197953 -0.7119876 -3.7993286 0.60605806 -0.344152 1.1683453 -2.1084292 -4.0731106 -1.738174 -1.2264739 0.7072882 -1.3756028 2.4509118 4.3697114 2.498173 1.4630041 -1.107614 -0.31542504 -0.45649678 -0.16267718 -2.4565818 2.098754 3.6020343 -0.47688645 0.09560649 0.054891817 3.564361 0.9956726 -2.792825 -2.3323038 -3.1922462 -2.0132031 -0.58978564 -0.82171375 1.8851404 2.2645447 -2.9644277 -2.4247124 -0.8697108 0.46362758 4.399813 0.7424288 -0.115187466 -1.7382089 2.412619 0.7428469 4.648377 -0.66421014 -6.377465 -0.6610081 0.46070394 -3.6630554 4.3110557 4.9838185 -0.026045159 1.3914732 2.176588 0.55801 -3.4099724 2.63259 4.0455027 1.5128481 3.19712 -0.7072725 6.309987 0.4134294 -0.5466824 -0.020140156 -0.16105908 3.2343578 5.6500006 -4.516084 0.5392218 4.97132 -0.7900854 1.1732434 1.9926296 1.734449 -4.573721 -2.2221029 1.2937828 2.123489 4.450876 3.0603867 3.3568816 -0.23291306 -3.2129967 1.5329679 -2.2955265 -2.726089 1.174603 -4.1949034 4.728206 0.7372112 -4.4480557 1.7131137 2.1626132 3.4274397 1.7053492 -1.385943 -0.6357411 -1.6390011 5.4054775 3.3525856 1.9077361 -3.505198 0.16736543 0.30476552 -3.0390234 -0.084764555 0.13463433 -0.87658036 0.24858283 0.4690201 2.1622243 1.1762832 2.6864414 5.1766567 1.1422471 0.23291135 -3.4368436 0.4490955 2.5239358 0.46260628 -1.9884374 -1.2555232 -4.4739466 -0.7696304 3.2647502 4.695645 1.6266948 0.42329398 0.57188535 1.27885 2.8785987 3.7903998 -0.8312735 -1.3289058 -1.6851407 -0.25001717 -0.57984877 -0.25518984 -1.63046 0.7020553 4.368472 0.8946019 -0.9805554 -0.44934136 -1.9685004 3.0794094 -3.3486907 -2.7855701 -0.07794608 0.59996396 -2.1726818 0.1349442 -0.34026977 3.1622434 -1.3632818 -0.32131183 1.1400495 -1.7800602 3.6784532 -1.9955059 -1.250908 -0.27423626 2.3194244 0.0153163895 -0.3751706 -2.308121 4.5182157 -0.544629 -1.136431 1.4432299 0.14434206 0.07802898 2.3997517 0.99379694 -0.008301567 0.76521903 0.018530935 -0.030637883 0.9028388 -3.445491 0.6207177 0.3097741 0.6889707 -1.4164978 2.1391442 -0.34921265 1.853878 -0.20296362 0.04957825 -0.02391943 2.079374 -2.3825488 0.074679255 2.176456 3.116861 -0.010843158 5.2262735 2.7698817 1.79118 -3.980845 -0.86523074 0.9511514 1.0015844 -2.340993 -3.3919024 -0.8949939 3.3873987 -2.0039134 0.67245954 -1.1237158 0.9977835 -0.31295398 5.1416955 0.32903057 2.7789283 -3.3064642 0.44616738 -2.8280177 -3.0675154 1.1076131 3.6753178 2.2512689	2-phosphoglycerate(3-) is a phosphoglycerate obtained by deprotonation of the carboxy and phosphate OH groups of 2-phosphoglyceric acid. It has a role as a mouse metabolite. It is a conjugate base of a 2-phosphoglyceric acid.
2733788	-1.0979701 5.7514496 0.949195 -1.9739505 -0.14064366 -11.865449 -3.282109 3.0223482 5.421484 2.425211 4.162522 -7.974969 -4.430471 11.276835 5.1944776 -2.8789785 5.57484 -3.915554 -17.3349 7.2359185 -4.8920436 -8.973707 -4.4274206 -5.286029 -2.9961352 0.9521186 -0.2904606 6.7190323 -1.0122294 -5.0164146 0.50514334 -0.55509114 4.4327884 5.975921 7.3753176 2.9998703 -1.4824541 6.3138638 1.3156216 -0.77771086 -5.0632954 2.954936 -0.39725214 -4.5126934 0.16145928 -0.5005833 4.503518 0.8831592 1.2000835 11.629875 6.1708455 -1.8116163 5.4326262 2.716757 4.944287 0.17791098 -4.2717986 -0.5834619 -3.2098074 -0.6009363 -0.24807167 -3.3149085 -1.5045123 1.5994216 -3.3453915 0.1994828 1.4186261 3.4689121 -0.9014698 -2.0875514 1.7882981 1.6616846 -3.5238717 2.135484 -1.1662507 -4.514311 -9.991672 10.379129 3.8640351 4.896663 -1.6104373 -5.9616876 -0.44922596 0.9985111 1.75963 -0.7159749 3.951196 0.40562624 7.372788 -4.5846376 -1.5562031 -4.0346327 -0.9068362 0.78528154 1.0968199 -1.957083 4.1187286 2.7035089 -2.7975786 -0.8645717 1.0442029 -4.716224 -9.049887 -0.5694504 6.5342994 2.9926353 0.62925327 -2.587779 2.883914 1.5867755 -5.5236754 1.706696 0.5874862 -2.0226026 10.434833 -6.2742605 -0.7314762 1.4307375 5.7290187 7.1624436 6.867849 1.3753735 -8.218975 -3.9312367 6.5139117 -12.553087 9.0176735 6.0099173 -6.9475017 4.6011624 2.024478 2.709334 -8.606096 6.370891 14.497429 5.199251 2.0072324 -3.4891114 7.0224037 10.751059 -5.31671 -1.3324776 0.39875036 4.774349 15.79912 -6.226045 -3.9640892 7.2075305 -8.681533 0.89898366 9.12834 -0.6432169 -12.209545 2.3483057 -2.1868966 3.1978028 9.803765 4.475713 7.717194 -6.9910254 -7.425651 0.5569698 -5.514447 -3.1250105 7.8232746 -2.6298544 16.61436 6.033761 -5.579924 -1.7970023 3.2093148 5.343807 7.3951783 -2.974334 0.040439367 -0.8506864 8.052979 5.206517 -2.8418374 1.6621205 -1.4255714 0.580712 -8.536224 -1.3368548 2.0699034 -1.8385428 -2.4271414 -1.3799111 0.20545876 -0.5484935 6.7929773 0.7895094 0.30469388 2.6895485 -3.5023096 1.5864846 1.8603266 -0.32370135 -1.1302717 -0.43984318 0.86814564 -4.910452 2.798166 6.8902893 1.4023914 0.2718651 -2.7412243 -1.6671225 3.1278572 4.6634345 -0.75353944 2.8441792 -2.8607743 -0.40615863 0.18819407 4.2668343 -1.64002 3.6475239 0.85279965 -5.41736 -0.06441376 -6.3072295 -4.669809 0.972942 -4.984814 -4.7469606 1.5868464 -0.9479841 3.5440462 -2.3952734 2.8883176 7.6240654 3.4866886 -1.0208669 -4.6255817 -1.0093179 4.0052776 1.0911185 -5.258363 -3.410223 -0.39226213 -5.6562934 -3.9501162 -0.51715183 3.5419693 -0.27537364 3.203455 -2.188136 -4.4045835 0.058073834 1.9786344 5.0892887 0.43838146 1.4087838 0.5566604 3.8193998 1.8374771 -7.827712 -2.2761488 -4.0599375 -3.1994095 -4.1734867 -1.5926155 4.1538434 -4.5820646 -1.7218064 1.2116704 0.8519628 2.9040122 2.6585672 2.7758188 -1.5110182 0.033404738 5.686151 12.810777 4.1951947 2.2957766 0.6532981 3.5606306 1.4446627 -4.6470203 -6.1905565 -2.5778897 4.275992 6.4242706 -5.567739 -0.9762095 -1.9926878 9.704363 3.0150607 1.4152447 -1.1579928 12.091741 -2.8576705 3.199648 -8.307567 -0.061063863 -1.7458854 2.9651954 4.0695534	4-methylumbelliferyl alpha-D-galactoside is an alpha-D-galactoside having a 4-methylumbelliferyl substituent at the anomeric position It has a role as a chromogenic compound. It is a member of coumarins, an alpha-D-galactoside and a monosaccharide derivative. It derives from a 4-methylumbelliferone.
8272	-4.9457397 -0.33379346 -5.1055465 -1.7403446 -1.1449175 -6.8920293 -4.556497 5.550438 -2.0487676 1.9410002 3.4745052 -7.3077483 0.9659935 12.305357 6.9437428 1.7900031 8.533308 0.9864444 -16.726425 2.6462333 -8.157118 -4.0634756 0.7640284 -6.6695247 1.9093288 -1.4108129 -6.1037245 10.775073 -1.757935 -2.7149487 -2.9977796 -3.0699425 7.4828415 5.0187273 -0.15357333 3.1300125 -0.66687965 3.4351237 1.4977797 -4.015027 -0.89161444 -3.7071025 -2.4649758 -11.4257765 1.4735581 -3.028163 11.028638 -5.0538435 -0.29253522 4.8770256 8.322463 -2.3350787 7.1539993 10.472872 -3.9172602 3.593451 -10.865527 -4.006158 -4.708984 -2.6750154 -2.0703504 1.0854127 -1.4344323 0.61792314 0.5530526 0.9897724 1.52619 -1.9278983 -3.30848 10.351536 2.9893508 -0.30838785 -1.1521671 1.0565686 -2.873504 -4.8307033 -2.5581727 7.843781 17.893675 7.343415 5.103349 -5.2894654 -0.7523663 1.5249228 -2.0374188 -4.7439675 2.7295504 -2.0598304 13.052616 -2.3864334 2.4582818 -9.396112 -4.066518 -3.1037674 -0.7553103 6.6751285 0.7624254 -1.0996993 -4.8348894 2.969954 0.3671395 -6.8187623 -10.731674 -3.696484 5.6899834 2.683188 1.358809 -3.9786775 2.8327367 1.9486747 -7.215183 -3.0594177 -2.8711054 -2.1539507 9.663563 -1.6848161 1.5329509 -3.3245707 6.6272926 9.047661 2.9912384 -3.7980382 -12.218431 -4.4305735 11.992249 -9.612304 6.6533604 4.55569 -2.286224 7.1866274 3.386237 -5.1529684 -14.254078 1.3240602 13.886891 8.155895 0.47490957 -9.5833845 3.7859414 8.716525 -6.79902 -1.1688209 -0.15671971 5.7479973 12.322622 -4.564606 -4.939175 5.262789 -10.070706 -0.8543723 8.663316 -7.817327 -20.833534 1.6065528 -0.95918757 -0.23471141 7.177284 -1.0250461 -5.8576064 -4.126408 4.072518 -1.6977477 -8.012898 -1.6921723 5.9245343 -4.1484556 11.771066 4.3449364 -2.671205 -7.333696 0.5519358 1.5131474 12.378401 -9.42877 7.2658005 -5.394993 4.786485 -1.3747194 -6.479102 6.5176454 5.1536593 0.5074481 -6.1563416 -6.474749 7.4269824 -1.595481 -10.643918 6.81578 -0.8396108 0.48350015 9.961025 -3.3078089 -0.10969891 -0.37834325 -11.122447 -2.2856328 6.035771 -3.6065178 -1.9693277 -1.8775011 3.3664837 -13.960699 8.5074215 2.8061967 1.928989 -1.2911512 -2.397969 -5.065255 5.0282574 4.7529554 -9.145593 13.883976 0.9242371 2.436094 10.175971 -1.1264981 -2.1536815 4.7567286 -0.47361648 -1.9209099 7.130166 -16.11404 -4.5695577 -0.6953118 -7.6014733 -3.7955174 10.148426 -9.92394 7.457241 -8.092891 7.9302864 11.028014 7.5957203 2.4948611 -3.5210867 -1.3187795 -5.539423 2.3013895 1.839064 -1.5375632 4.2566004 -13.699851 -6.5773735 4.2678995 -0.47973797 -2.949328 6.4194064 1.3387522 -6.003648 3.9706376 1.8009429 9.609074 10.495379 1.1828308 -6.873843 1.1637099 3.4051185 -11.86524 6.182097 -7.525502 -1.3864001 -1.8375748 -5.028759 2.0600924 -12.977578 -2.1065795 -2.224071 2.1819417 3.7150528 5.3506055 8.500417 -7.7537823 0.9991145 21.65553 17.490715 -7.436675 5.7283993 11.144981 -4.0953746 -4.6673107 -15.555504 -15.180802 -15.916519 6.105841 7.3435626 -9.364338 2.5106506 -3.8453484 7.6005445 0.7765391 2.798827 1.2949433 13.967352 -6.5685225 4.38326 -6.598856 6.0314565 2.1813369 6.578829 2.3347085	Bromophenol blue is 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3,5-dibromo-4-hydroxyphenyl groups. It is used as a laboratory indicator, changing from yellow below pH 3 to purple at pH 4.6, and as a size marker for monitoring the progress of agarose gel and polyacrylamide gel electrophoresis. It has also been used as an industrial dye. It has a role as a two-colour indicator, an acid-base indicator and a dye. It is a sultone, an arenesulfonate ester, a 2,1-benzoxathiole, a member of phenols and an organobromine compound.
21124703	4.136952 6.679886 -0.7780117 -4.4389915 -1.7478089 -12.52538 -3.929812 2.0131855 2.3464584 10.972701 7.677616 -10.422264 -3.7724695 8.552556 3.4558713 -2.329136 8.660677 -4.8525476 -15.3792305 8.911546 -12.47311 -12.348785 -10.734104 -6.036787 -10.641483 6.001105 5.0108957 16.383503 -3.9822695 -9.4230175 -0.23769215 1.4719293 -2.3212445 11.443769 13.946912 2.1693308 -3.1705048 9.669718 -6.3504963 2.987778 -9.086003 -1.0695732 10.519772 1.4634523 -7.2594123 -1.3757498 4.248993 0.035574555 -3.6089573 12.057985 6.4944463 -1.2549675 9.229868 -0.7549124 5.3713417 5.98419 -0.30285585 9.154636 -1.6279507 -2.784051 7.9518766 -9.110204 -0.33580175 10.179304 -6.6533723 -1.9701405 4.1230927 5.1850615 2.6747317 -5.276352 -3.754149 3.574298 -8.168421 1.2242947 2.8864396 -8.599482 -6.782979 10.939115 4.853733 6.166103 -4.599521 -5.411374 -4.3963366 9.860513 3.8720822 -8.111915 5.052623 -1.596209 14.742242 -4.850542 4.5536833 -1.3793008 -4.03922 4.7930174 -2.123077 4.5574636 3.184493 0.27879745 -4.2962384 -0.39131844 1.0536104 -5.374023 -12.955445 2.3978884 6.5596128 4.852075 -9.683045 -6.0554895 -4.7745037 10.558314 -15.253191 3.6676579 5.4848084 -1.5218403 9.032809 -7.655913 -0.5224189 2.8380272 4.8438663 13.636401 8.038009 3.4773207 -8.132227 -4.731066 7.6889033 -14.291109 14.624278 5.893565 -7.16138 10.892578 7.226276 0.9175286 -10.394434 5.9975023 11.190308 0.2990162 8.165245 1.7755728 14.331913 8.883704 -9.84616 1.7720343 3.7388487 6.009801 7.8323145 -7.2268023 -9.654692 10.05707 -8.139469 0.9727243 1.0870506 -3.6809335 -5.4119077 2.5873163 3.763732 -1.9016562 11.793434 6.2037215 12.522942 -4.3735404 -11.755584 1.9561204 -10.345679 -4.3560667 -8.876651 -4.5182557 14.342221 3.733455 -9.38617 -2.6514347 0.7119782 7.042753 3.2326553 2.2350316 -3.8057153 -2.615325 6.2779264 14.602953 -6.817529 -2.297157 -3.4323323 8.331487 -9.432626 1.8835738 6.8280272 2.695321 1.3057252 -2.3658643 4.4962606 5.0256047 10.490175 11.85888 6.3604183 -4.63958 1.6040163 3.231095 8.912266 3.3651907 3.28509 3.193709 2.0251393 -1.8536859 10.027954 11.350964 4.900295 5.1758657 2.716038 1.4896046 2.9876664 9.465967 -0.26645547 -2.01165 -7.1419106 -6.871669 1.6721269 4.277536 -0.88319546 -4.4973016 -0.37256002 -1.769911 2.8679454 -4.477406 -6.5202746 3.7857559 -1.5657587 -10.05908 -7.3215218 4.6030645 -0.4064597 8.588053 -1.0963769 0.58581144 1.5612204 0.32887042 2.238196 3.7076623 8.620557 1.051764 -3.6514304 -8.695338 -5.9312296 -1.5730218 -4.301936 1.634162 -3.2687387 0.9792499 0.95874333 1.6804526 -4.504949 -4.8751893 6.965619 2.878989 -2.546972 5.534521 -1.2095242 8.1242895 7.19955 -7.5602574 -1.8127266 2.8787456 -5.1329746 -1.6085325 -2.7825322 1.2471983 -2.4200296 -4.5859165 4.525441 -0.27504906 8.765401 -1.2834878 -3.1534104 -2.9112337 -2.763788 7.9052777 13.724621 1.8921385 -2.6824543 -5.034256 1.2083178 -7.1449413 -9.500939 -3.6586816 1.5300372 0.82023656 7.77028 -10.167482 -10.463085 -2.7183733 15.122991 5.010121 7.6434646 -4.346221 16.420801 -0.9265 -4.102886 -15.340906 1.207298 -2.285335 7.190209 6.0487204	Tauro-beta-muricholic acid is a bile acid taurine conjugate derived from beta-muricholic acid. It has a role as a human metabolite and a rat metabolite. It is a bile acid taurine conjugate, a monocarboxylic acid amide, a 3alpha-hydroxy steroid, a 6beta-hydroxy steroid and a 7beta-hydroxy steroid. It derives from a beta-muricholic acid. It is a conjugate acid of a tauro-beta-muricholate.
5288209	5.513637 6.3385677 -0.70646465 -8.472142 -3.911244 -6.2979426 -9.197835 2.3201392 -8.325356 7.276781 16.41314 -8.324073 8.118277 9.521835 6.2189937 -6.037284 9.0709305 -0.568509 -11.838908 4.5903754 -2.603898 -7.913461 -3.6085844 -8.762446 -5.3456354 0.25001046 6.5975246 17.443544 -3.947734 -10.053467 -1.11019 0.2711223 -0.59040344 5.237437 10.450291 5.634762 4.2549343 1.7933917 1.6059144 1.4852467 -0.84582114 1.9627165 6.097641 -6.6531553 -0.958307 1.9183227 3.623628 -4.3802857 -1.6708553 1.3592988 10.273417 -0.13197577 0.4182911 3.7771688 -1.4729005 2.3612804 -3.6218226 1.8152953 -1.188374 -1.7789216 3.9901056 -0.36717004 -2.3382688 6.608283 -3.2148821 3.8043315 2.2557166 2.7278652 2.2366993 -5.3021812 5.9652367 1.479347 -10.143552 -1.3882769 -3.5779002 -3.4830647 -8.581986 10.055576 8.539601 8.267925 -3.8926697 -3.4337614 -1.4955523 8.792091 1.2593999 -3.8211994 -5.1427083 -6.6107745 11.865531 -4.4081035 0.13872032 -3.7835276 2.183121 4.7542562 -0.44647384 3.5321922 1.000605 -0.62157565 -8.371153 0.76012 3.5062494 -9.919506 -7.4435644 -2.0774374 1.350771 4.691672 -3.8117442 -6.9655685 1.8369473 3.883388 -5.8628526 1.0551494 -8.907676 -7.336746 4.5888686 -6.578368 -0.61737686 4.608775 3.3014581 12.159475 4.677976 -1.5185564 4.6056767 -1.8010437 9.851156 -13.052462 9.493289 6.526463 -2.1612594 6.639026 3.529535 -0.7786174 -13.118392 3.6680954 7.784293 1.1921979 -1.8640574 -3.4005723 12.256927 10.510416 -1.3486584 -0.082740605 0.51792514 6.073289 7.5839105 -16.88431 -7.7821293 5.9771967 -5.152943 -3.0989993 -2.1068702 -3.5430984 -11.925309 5.150692 4.3085666 -5.7175646 -0.46487418 4.6508822 7.44203 -9.071852 -5.8569093 4.6513767 -2.418165 -5.622407 3.0290527 0.010395031 7.3291106 10.236751 -5.91979 -3.866986 -0.9845989 8.279201 1.4672009 3.9355388 -2.1233475 -2.0826783 4.8771777 4.463625 -5.2869883 0.42043266 5.556948 -1.2043923 -10.705079 -0.57834095 2.214488 -0.11931842 -11.354072 2.987028 -4.458322 1.1303357 8.547098 4.650472 5.079108 -5.106478 2.3931603 2.542066 10.328944 -4.711968 4.134966 2.4346924 4.5154076 -2.857229 2.252702 5.2528024 -2.0284348 -0.7918161 4.5918117 -4.9454994 7.6371255 0.4388378 -1.4689738 6.3518677 3.9071774 -1.9317539 7.8401785 -1.8323336 -0.22234249 -3.5064163 0.41900355 1.3224725 4.9846554 0.3107314 -10.455969 -1.07442 -6.39345 3.6261153 3.5220232 0.009819366 0.59342194 3.0410159 -0.1219645 7.557889 1.6113356 -6.6504183 -0.47321653 -1.9115874 -3.2699916 -4.131022 -3.0683708 -9.384595 -2.700241 -0.55745447 -3.6181192 -2.1205852 -3.2986968 2.1760826 0.07108821 2.5773919 -5.770606 3.8760486 2.4533668 5.9212627 2.2894974 0.55052763 -3.0047038 -1.0537827 6.893056 -1.5040748 -0.21550913 -7.27231 -3.0291307 -4.3880763 -8.620126 1.27469 -8.604275 3.3852768 4.654768 3.0293953 4.680496 0.13607958 -0.9595141 -3.6705132 1.3897763 9.932869 0.56092274 -1.8178717 0.7289724 8.791144 2.112676 -1.8497028 -14.332478 2.81802 -3.7075896 3.6655178 2.4824731 -0.75318825 -0.93216777 0.5406547 6.960994 5.591877 4.611548 2.2849472 5.2446218 1.3592579 -2.685189 -7.4941425 1.7967639 1.2903144 1.8869884 4.571095	4-hydroxyphenyl retinamide is a retinoid obtained by formal condensation of the carboxy group of all-trans retinoic acid and the anilino group of 4-hydroxyaniline. Synthetic retinoid agonist. Antiproliferative, antioxidant and anticancer agent with a long half-life in vivo. Apoptotic effects appear to be mediated by a mechanism distinct from that of 'classical' retinoids. It has a role as an antineoplastic agent and an antioxidant. It is a retinoid and a monocarboxylic acid amide. It derives from an all-trans-retinoic acid.
923	-0.1948296 -0.25803602 0.18786447 0.06760745 -0.43029708 -0.056212783 0.2106053 -0.14881904 -0.053129748 0.10523352 0.42772773 0.012050595 0.06034766 0.02664251 0.20660141 -0.189061 -0.20751595 0.10784951 -0.42929745 0.021318505 -0.2361185 -0.108459644 0.12009474 0.1854361 -0.11606257 0.0064591 -0.17474768 -0.099980794 0.14413495 -0.19029863 -0.08350402 -0.23294471 0.12964968 0.029282022 0.24972883 0.10557658 0.045106944 -0.19091007 0.0427584 0.4195311 -0.13263398 -0.29136637 -0.30035335 0.08662283 0.1743183 0.36716974 0.17336759 0.03253801 -0.3006634 -0.14442275 0.47365668 0.004100573 0.12635806 0.1589538 0.16746196 0.19927368 -0.054793954 0.10830754 -0.10300909 0.059630215 0.2711945 0.029801393 0.04485047 -0.376715 -0.07171551 0.1063273 0.09960823 0.05187634 -0.15919225 -0.19090798 0.14939465 -0.03669639 -0.5326692 -0.014039825 -0.21073313 -0.018446827 -0.037206154 -0.16249311 0.09528448 -0.07286623 -0.0038724067 -0.24987966 -0.30485848 0.05993848 -0.14828622 -0.2851568 -0.20076324 0.35243863 -0.03719935 0.2937405 0.12573913 -0.37472445 -0.25990707 -0.05388266 -0.016142938 0.35986573 0.33367467 0.017173048 0.07410914 -0.19938605 0.18382189 -0.21534446 -0.089295395 -0.09538194 -0.1216409 -0.2641245 -0.19973457 0.3518398 0.11917209 0.10359399 -0.3571316 0.14275219 0.25086394 -0.1556018 -0.041794885 0.25812447 -0.1490587 -0.39284256 -0.18862939 -0.03423829 0.3956404 -0.4008448 -0.024957543 -0.09814893 -0.16069733 -0.030652879 0.15651721 0.12568155 -0.11241229 -0.057936266 -0.22046562 0.06854721 0.056072656 -0.3533245 0.030691892 -0.15783827 0.251576 -0.25016302 -0.026248686 -0.16277356 -0.19128245 -0.07883123 0.21084316 0.0721547 0.34618786 0.19103892 -0.228521 0.069249585 0.42445886 -0.25800994 0.008459499 -0.127126 -0.47626147 -0.108074605 0.028993469 -0.056926545 0.37065864 -0.34442896 -0.2255637 0.17651667 0.13138889 0.06501304 -0.08297165 0.06871946 0.1081257 -0.21584508 0.34668127 0.14307454 -0.060396146 0.0883693 0.20257717 -0.11119448 -0.14764075 -0.079753876 0.31790078 0.13422729 0.14597113 0.08364358 0.108825855 -0.04811325 -0.048007276 -0.096089646 -0.1855535 0.03431791 -0.339248 -0.053422198 -0.2154293 0.09433755 0.2747132 -0.1955144 0.02078943 0.3181485 0.12803426 0.11277573 -0.19659212 0.2176169 0.35626853 -0.15299933 -0.021070853 -0.0067846496 0.018593317 -0.031288236 0.21650462 0.41382495 -0.23327048 -0.13615693 0.11389121 0.03069424 0.21863753 0.13848947 -0.26203948 0.260552 -0.029480252 0.21169998 0.40793055 -0.16698809 -0.05498784 0.22895068 0.020867027 0.17620823 0.23118646 -0.45742255 0.028390465 0.24861829 -0.07452606 -0.2917335 0.08079815 -0.15844727 0.253727 -0.05082201 0.15065876 0.13920465 -0.052841492 0.5311438 -0.0056370758 -0.30113062 -0.12428286 0.023901645 -0.066227905 -0.096918 0.30312976 -0.34883428 -0.47112918 0.0036412608 0.2501906 0.19146676 0.03746273 0.16015196 -0.2675166 0.15128781 0.027199972 0.29586473 0.22635639 0.3579705 -0.112258814 -0.12239196 -0.16267003 -0.15809987 0.32182992 0.30877912 0.12041216 0.09701296 0.36285558 0.19809702 -0.117853664 -0.07337777 0.067626595 0.18267149 0.29739058 0.1476218 0.4673477 0.015699385 0.34667614 0.6114687 0.25802696 0.18394226 0.5249383 0.21346287 -0.117804594 0.052475292 0.23236641 -0.26884732 -0.34940344 -0.118130215 0.5470126 -0.03570576 -0.21575046 -0.024422508 -0.014804951 0.25204343 0.6513855 -0.16647722 0.36963004 -0.36727715 -0.13841148 -0.096775465 -0.31687334 0.19476262 0.8027309 -0.47749424	Sodium(1+) is a monoatomic monocation obtained from sodium. It has a role as a human metabolite and a cofactor. It is an alkali metal cation, an elemental sodium, a monovalent inorganic cation and a monoatomic monocation.
440992	2.3149633 6.3487415 1.0621184 0.7326313 0.38083732 -9.222079 0.81164664 2.5464015 4.898887 3.1746666 1.6014643 -3.039878 -2.9100077 4.8984222 1.3440787 -0.17889433 3.1612823 -1.5971953 -11.982208 6.479341 -3.846198 -7.4885106 -6.483096 -1.7470845 -6.2409425 1.5768367 0.36552173 4.1647267 0.1666942 -2.5773475 0.03083396 0.6681978 2.046298 4.2048635 8.61129 0.5838264 -0.506132 4.5598307 -0.39972287 -1.6243013 -6.021389 2.9091282 -0.39601016 -0.35954747 -3.6495426 1.0002924 1.6613402 1.1548965 -0.607311 5.3989654 4.253943 -2.2192411 3.9343936 1.0777886 6.5683823 -0.7446999 -1.8084898 2.447021 -3.2355642 -2.2036564 2.853612 -3.5220015 1.9356331 6.0823097 -2.2239811 -0.5152341 0.92139375 1.9271312 1.4130247 -3.2038476 -0.038326584 3.2807152 -5.474359 3.1445653 2.028478 -1.0950102 -6.7446513 5.6731677 -0.4451114 1.0660523 -2.4890811 -3.7545903 -1.4033246 0.7319095 -0.09339437 -1.3998547 6.0741944 0.53883564 4.3721323 -2.2997124 -0.61351544 -0.5517979 1.2363689 0.20918049 -1.5922966 -0.40060288 5.857955 -0.5470696 1.6117331 -2.457429 4.2269993 1.4246975 -6.5772214 -1.3235909 3.1715498 0.69947004 0.12687358 -0.0031712651 1.6798675 3.7174766 -4.140566 0.21043143 2.0344756 -0.39794 6.57519 -3.7257164 -2.058786 0.39303842 5.0486736 2.6801836 4.425905 0.9531983 -8.816851 -0.809135 2.535459 -7.592805 7.0449047 4.475544 -4.530106 4.761801 0.9155949 2.7182236 -6.4086018 6.248716 10.609918 0.9485731 5.631438 -0.28405696 6.3283486 6.24757 -1.229881 0.523651 0.551643 2.3539305 9.292693 -3.3112795 -3.6938393 8.680417 -6.0869274 2.313573 5.4807158 1.9204465 -6.9864807 -0.030472312 -0.7924596 3.634906 8.891653 5.9628987 8.05716 -3.060044 -7.4059353 0.28023532 -6.285661 -0.45029324 0.6555778 -2.463626 12.376467 3.0300462 -5.2663894 -1.2981117 3.7405775 5.3768106 4.3418803 -1.7746687 -1.575065 0.27179375 7.1041346 4.4911575 1.4816597 1.9408615 -3.6760492 0.45919347 -4.4016986 0.13845792 2.4791799 -0.8461606 3.1456347 -4.8223696 0.5763898 -1.4949945 3.4060428 4.085926 1.906155 0.011423618 0.029623598 5.082909 1.8072932 -0.083967224 -1.8246965 0.92607576 -1.3688504 -1.067837 4.24353 4.985981 3.8768513 1.3605944 -0.6303007 -0.4982007 1.2315141 5.0411415 2.6982946 -0.346856 -3.9299812 -1.068654 -1.7764488 3.3570764 -0.68867874 1.3159155 3.7908015 -2.5473113 -2.5874076 -2.421821 -0.15813707 4.12698 -1.5518438 -5.4425178 -5.0303216 0.8460198 1.3847119 -0.27448824 1.2551985 1.1401616 0.7978767 2.3628657 -2.1579406 -0.10358992 5.9038024 -0.88863856 -4.21943 -3.4879777 -1.9501354 -1.0466385 -1.2183533 0.25243157 4.6653094 0.11220498 -1.1382687 -2.5997918 0.2474764 -1.8979238 2.2927768 1.3530084 -2.064196 1.6762142 2.7371001 4.361078 -0.22841291 -7.4047103 -3.4061975 1.5392691 -3.603934 -1.8527973 0.18406965 0.23628423 1.4645202 -2.5990963 3.8304553 -0.7419668 2.6328685 -0.887503 0.10316786 2.3279872 1.9765354 -3.9396968 7.136843 6.6729255 -0.32992634 -6.1629477 1.4712843 1.7067374 2.6542158 -3.451026 -1.0962424 -0.35507438 2.3726444 -6.2188063 -1.7179663 -2.9085228 4.2194276 0.4281423 0.81896704 -4.527522 7.156524 -0.93703926 1.0478234 -5.6756463 -1.9859602 -0.010095231 3.5431368 3.6100721	2-deoxy-D-glucopyranose 6-phosphate is a D-hexopyranose 6-phosphate that is the 6-monophospho derivative of 2-deoxy-D-glucopyranose. It is a conjugate acid of a 2-deoxy-D-glucopyranose 6-phosphate(2-).
57399249	0.41163588 7.410739 0.5657699 -2.0782542 -6.791178 -13.479388 -3.4855592 -1.2111609 12.018005 8.080193 6.510394 -8.717039 -7.628931 16.25771 5.728953 -1.6556828 15.978795 -6.676665 -22.962244 8.860957 -4.2166967 -22.363617 -11.185266 -1.0599918 -9.364205 1.5843449 0.18523312 14.351465 0.26801327 -10.253201 1.9974736 -1.3779099 0.59225655 10.139685 15.794242 1.9336712 -4.305643 9.645545 -5.6254206 0.20350957 -9.867408 7.236846 12.285513 -5.835952 -3.513284 -1.9189148 -0.004911069 2.3570447 -1.4913269 12.707624 10.956704 -7.9445724 10.107831 2.4838793 7.987267 9.694212 -2.9742365 8.675218 -3.21269 -2.5685978 8.883829 -7.3619328 -4.9213514 13.697456 -7.7898736 -4.579521 6.9995756 8.982864 -1.1386762 -6.2543235 -3.713589 2.9548798 -13.303132 0.31990248 4.807023 -7.518269 -8.5478525 14.747271 5.410444 8.855017 -4.6182675 -5.8946967 -2.742845 8.762812 4.434954 -4.1722045 6.11871 -3.479899 12.341343 -5.781099 1.332374 -1.2749494 -2.8063357 2.6656656 -2.4814274 3.775488 7.0038776 7.3913646 -7.1708746 -5.798106 4.835675 -11.245066 -12.735069 0.96637565 10.389704 7.1633263 -4.736318 -8.087023 -1.7244985 8.72594 -11.964842 6.5060167 2.6304405 -4.1739316 14.25028 -8.446623 -1.9160037 -0.79940987 10.408743 12.141217 8.830804 3.0486643 -9.584771 -4.0507264 12.163045 -20.946953 15.662943 5.563571 -8.799356 11.533985 2.9597986 2.730942 -14.173764 8.298319 22.266226 8.702644 5.8749857 0.97549814 16.936184 17.64383 -9.422427 -1.5137011 0.13280031 5.315702 16.246967 -11.7269745 -12.052433 10.48338 -10.544857 -1.334321 2.92803 -2.2550914 -16.116396 4.176921 3.49638 1.2171146 13.48121 8.077948 14.805374 -7.9801254 -11.511108 4.244891 -8.483591 -3.8803923 -4.821444 -0.5607719 22.58336 6.783618 -14.347891 -5.538947 6.7931623 12.348813 5.366892 -1.3977926 -3.1582065 -3.4826832 6.7055273 12.450511 -2.1450565 3.13964 -8.079516 3.9932344 -13.615156 -2.026948 4.351891 -3.3246393 -9.385875 2.6716034 3.0471823 -0.47763306 10.627262 6.5359 4.5560417 -1.269564 4.6081004 3.7141924 9.468711 -0.4298925 1.3994179 3.3360817 1.9106787 -2.7543745 6.2213664 16.012442 3.935576 3.476054 5.4716077 -2.2477562 5.223363 9.330605 2.5887985 1.7478101 -9.523482 -8.151567 1.3618495 4.3975425 -2.104882 0.5840261 2.9108396 -1.83835 2.6638992 -6.278383 -5.309971 4.758255 -4.092708 -13.421709 -3.514574 3.1181 4.958188 4.124365 1.9970725 6.0763645 4.6614594 -5.7521443 -0.7655069 2.4837554 8.655021 -2.1342926 -9.370995 -12.998255 -5.9001513 -0.23360045 -7.4059725 1.8795329 -0.3727481 -2.9221532 1.505277 3.0683625 -4.6275377 -7.721507 3.469119 4.2124662 -7.934751 1.617607 3.366306 10.766189 5.5785213 -9.167688 0.25097036 0.9010353 -10.573556 -4.4727454 -4.924477 1.6658077 -3.9166837 -6.3961716 6.9973154 2.2142289 6.692263 -5.3477125 4.710576 -1.3061136 -2.1822367 13.698524 12.201634 6.1004386 -0.42118847 3.49272 2.2334356 -2.2691112 -12.35432 -4.66651 -0.5482404 1.7984744 5.983488 -9.6570215 -11.549908 0.9687946 14.974124 5.8098726 7.6186776 -3.9036174 23.538404 3.973631 -2.6712677 -19.054876 3.5281081 -4.8197274 6.0283256 9.739527	Khekadaengoside K is a triterpenoid saponin isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a tetracyclic triterpenoid and a methyl ketone.
70679033	5.518074 22.435516 3.6690845 -7.585054 7.494085 -29.329697 -5.4470577 16.172503 3.4654312 14.448818 19.176155 -16.50534 1.6728958 11.758913 8.67281 -8.373087 9.732494 -0.6466867 -36.94378 17.470943 -20.394587 -20.091425 -18.872038 -19.494492 -15.948838 5.838749 6.2270145 21.86355 -8.379316 -15.610298 -1.2928957 -0.7453923 5.1190844 16.202087 19.697596 9.554835 6.826413 18.824217 1.5061877 3.2287807 -13.118954 3.399124 -4.077631 -9.899593 -18.48969 -0.6205247 10.786331 -1.8094146 -3.255926 10.74501 23.139433 0.5089661 11.145112 11.685581 16.555626 -4.393975 -0.57341695 -1.8233702 -8.3131695 -12.819394 3.395934 -10.398296 10.660445 15.457629 -6.9846044 0.3922485 5.6116476 2.2959332 5.3188124 3.994367 2.9835677 9.190773 -21.719187 9.344496 -2.0031946 0.71437526 -22.599854 12.573105 8.911125 10.53188 -6.9564843 -11.687706 -1.1549358 8.565506 1.837579 -3.8540697 9.726756 4.7701907 18.083729 -11.474621 -4.89653 -5.784049 7.969132 5.381594 -6.1480217 -1.3721315 14.873131 -4.04723 0.29646966 2.3603745 9.969256 6.2315607 -14.346601 -3.353524 1.145865 -2.142412 0.66638494 -3.189869 8.687323 21.188038 -18.320213 -7.0339465 -14.500831 -4.57751 16.934525 -4.346614 -1.0956922 3.7252038 12.508974 16.013855 17.289886 -2.8701959 -25.40138 -2.372516 15.083858 -23.901201 30.060097 17.747103 -5.2593327 20.957933 13.539562 1.3791295 -21.60365 19.228426 29.172895 2.4634798 5.964551 -3.036343 28.03766 19.559402 -0.46787763 -4.8312306 4.6174183 18.279434 31.038496 -26.370188 -8.003148 25.978382 -25.165855 4.2580056 19.641973 -1.8763508 -27.844467 4.8373404 -8.035978 6.220163 20.18299 19.780714 24.091513 -16.129671 -14.996705 1.2855079 -21.197397 -10.792752 11.52088 -11.968502 34.30517 14.117743 -16.974665 -5.025748 5.5468435 12.77999 15.69702 -6.1307673 2.5295565 -6.8709884 26.33729 8.501695 -3.9540482 -2.2332613 5.8376455 -4.796015 -11.461349 -3.2278996 16.442398 1.2964171 -6.1227865 -4.7215066 0.38652313 -2.2734895 19.798386 10.217258 5.2068133 -5.627413 -6.657306 8.557597 7.41831 -4.255137 -2.6103125 -2.660449 -7.636843 -14.495876 13.011409 16.534918 2.857718 2.9092934 3.1951852 -5.532285 15.720025 13.484116 4.5959096 7.888384 2.311846 3.3339717 4.328886 12.978994 -6.6067567 7.7118106 11.931844 -2.8034842 -2.3140597 -10.37835 -12.68108 7.559874 -17.804945 -8.50098 -3.9095392 2.3783371 1.9717201 -3.3476295 1.8211409 17.209862 -6.234668 -6.392342 -3.274309 0.8911089 15.161931 -4.4636073 -4.8867955 -7.1564302 5.9578314 -0.876564 -3.0499277 -5.16493 11.969728 -3.3470342 0.5720375 -8.648116 -5.6252933 -0.315349 15.208259 11.864731 5.3053274 0.55898666 -4.7300973 7.29556 6.58007 -21.564354 -5.2778616 -5.990832 -3.4821148 -12.4238825 -7.7515745 -1.7395664 1.953053 -3.4565363 10.028699 3.9496489 8.57458 -5.536964 0.42737418 5.417666 13.272249 1.8837111 24.083353 4.3250866 -2.2249455 -9.758788 -0.24997121 2.5351026 -2.4505587 -7.550011 -9.027676 4.0176053 12.453065 -11.52334 2.89772 -6.835452 11.0129795 -4.8826556 14.159025 -4.258556 16.058569 -6.201267 2.7406473 -18.601212 -0.750168 7.608832 8.033792 9.47446	(4-coumaroyl)acetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4-coumaroyl)acetic acid. It is a conjugate acid of a (4-coumaroyl)acetyl-CoA(4-).
936	-1.420661 2.8419034 -1.8645003 -1.954659 1.2141615 -4.115827 -4.094627 2.3682454 -1.6132469 2.0086503 1.626756 -2.8760242 0.73550963 0.72162485 0.95099616 -1.8742687 0.25080374 0.21526982 -4.5651145 1.4895416 -1.6927972 -0.51675195 -0.4050628 -2.0163412 0.13409856 -0.21524055 -0.92435336 2.6289406 -1.2982732 -3.339601 -0.3592579 -0.76397973 1.6369232 1.5878688 -0.23314558 0.953853 1.5458205 1.000239 0.9618748 0.875767 -2.6285923 1.7755505 0.7593847 -1.3227901 -2.5704188 -1.2146707 2.1726923 -1.3667142 -1.4266523 0.93118745 2.7861156 -0.4723943 1.697563 1.0750314 -0.829746 -0.40197188 -1.4517841 -2.6734061 -2.8713431 -0.41950226 0.4414754 -0.78289735 0.6974557 0.47090566 -1.8534439 1.5897866 -0.023162404 0.1832578 -0.69850445 1.5090854 0.09499623 1.7655394 -2.3056862 -0.23325679 -1.6511246 0.31696564 -2.294016 0.736643 1.5085502 3.984651 0.6385577 -1.2364585 0.038400963 0.57632947 -0.95715976 -0.6684671 1.2780193 -0.90407753 1.6763041 0.080179036 -2.4150538 -1.7382697 -0.68413347 0.9130552 -0.28731126 -0.5591052 -0.7325428 0.09306237 -2.730702 -1.2538898 -0.8537178 -0.73062736 -1.8907583 -1.6534556 1.1540139 -0.118260786 0.77992624 -2.13373 -0.63989145 0.78662556 0.16793863 -2.2053356 -1.6807681 -1.1518989 3.5828087 -1.5614905 3.653762 2.019726 1.0521196 2.1987517 0.107851475 -1.5732944 -2.3421664 -0.0061725928 2.1183898 -2.2618375 3.041069 2.3380651 1.893058 0.033660002 2.9569314 1.0340673 -3.3174596 1.5032682 2.993913 1.4043574 -1.1205513 -2.1814969 1.7145817 2.8020015 0.5007551 -0.12935242 0.17241801 1.0596153 3.5613954 -3.6850011 -0.4477471 1.2630616 -4.0585117 0.7382788 4.1033697 -1.1640415 -4.3148646 0.06719193 -0.02008693 -0.59895825 2.1310413 -0.26492605 0.99314106 -3.3775482 -0.68404067 -0.49932775 -1.3579669 -1.3246353 1.72693 -3.306383 5.308061 1.2879864 -1.771208 -1.8887136 -1.2492647 -1.619049 3.7228918 0.10860589 1.5205458 -2.5110536 1.3258654 -0.002290532 -1.7599474 -1.3218237 2.6228707 -0.7878082 -2.160474 -1.1363627 2.5757825 -0.16758433 -3.297678 1.0382973 -0.87269634 0.18063828 5.7742753 -0.42040896 -0.532223 -0.5885073 -2.9058409 -1.0124775 1.6671529 -0.2670675 0.15312244 -0.87728834 -0.061719567 -4.5581803 -0.11125702 1.9070024 -0.5514917 1.6887758 1.6617388 0.8654721 3.7390127 2.8496878 0.2983578 3.3126903 1.5183592 1.2742776 2.3588152 1.1202049 -1.3254714 1.4091401 -0.26475018 -0.38643104 1.4772112 -4.298955 -3.7939653 -1.0004148 -2.7042406 1.2576064 1.548448 -2.310659 0.25188315 -1.205299 -0.8801482 3.1283462 -0.12685367 -0.8492184 -0.348722 2.3127656 -0.4185643 -0.35658765 1.3094805 -0.19508997 0.4471411 -1.1631988 -2.7449937 0.8315115 -0.5936781 -2.3122687 3.0941005 1.1869649 -1.8214197 0.17631692 2.2816124 1.4232398 1.0802829 -0.07914752 -1.6850835 2.427597 1.6043432 -2.2955463 0.18882331 -2.5631263 -0.5999908 -1.1796796 -2.114363 1.1401343 -1.5041425 -0.6183706 -1.6146867 1.3711088 0.94710004 1.5087286 -0.45738626 -0.529463 2.086241 3.7367988 3.8700023 -2.5160315 1.502229 1.7545503 -1.378267 0.20001313 -1.6196388 -3.24512 -0.89313734 1.86777 1.3249387 -2.0627615 1.9861901 -0.9802826 0.18160836 -1.8702372 2.5378945 0.9291565 1.30235 -0.9056011 0.71507907 -1.657399 1.413272 0.664286 1.0524423 2.5416508	Nicotinamide is a pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor, a metabolite, a cofactor, an antioxidant, a neuroprotective agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, an anti-inflammatory agent, a Sir2 inhibitor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyridinecarboxamide and a pyridine alkaloid. It derives from a nicotinic acid.
11134679	7.2161565 5.5984592 -0.27699986 -3.6931105 -7.266167 -5.2977266 -5.397211 -2.3058932 6.2922044 10.148286 10.756861 -9.3027115 -4.5686455 16.50627 4.9933395 0.63785803 19.545012 -3.6923442 -11.948712 7.2158155 -3.8255935 -18.51944 -11.50666 1.6526233 -10.356139 3.5885928 -0.89996207 17.801102 -1.3757557 -10.206095 2.8269718 1.3758433 -2.097061 8.252088 14.630045 0.0625936 -2.471931 7.9738417 -8.100304 0.1383397 -8.647197 6.39289 21.30255 -5.4530478 -3.9059489 -1.7693942 0.5578522 0.33262277 -4.5405626 5.1232233 9.0689335 -9.215241 5.923326 1.2733467 2.1940866 14.213984 -0.5475586 12.274703 -1.1622835 -1.5555484 11.856468 -10.0913725 -4.915932 18.807037 -6.839346 -5.813888 3.2854362 5.562055 1.5115569 -4.7399397 -7.4648743 0.85379374 -11.512892 -3.2759104 7.1013575 -5.792455 0.663993 14.9796295 5.1036544 7.6821523 -4.3024263 -3.5844321 -1.2288431 10.984912 3.8352456 -6.185957 3.2959163 -6.1644473 14.014852 -3.9449773 6.4072466 -1.7232952 -6.058042 3.6423364 -1.0218465 7.9296308 0.10661718 5.9406214 -10.569186 -4.1890273 1.7661569 -13.998354 -7.9936743 1.9108448 7.2287083 8.664811 -8.871202 -12.569976 -4.2196746 12.373055 -11.375032 7.898095 4.1277633 -2.0420022 11.3652725 -6.7970157 0.32365036 -3.5205238 7.882121 12.258117 4.8384337 5.9000716 -6.4644837 -3.2437444 14.036206 -15.235125 11.597019 4.004803 -4.189163 11.467278 0.53235036 2.4611452 -13.601321 3.0823586 15.0307665 7.298345 4.6090717 3.749767 15.825981 11.426242 -9.103781 0.43179718 2.5402756 6.09992 4.0095906 -11.475868 -11.499238 6.536557 -4.9182954 -0.3018062 -6.724318 -3.259863 -10.436392 3.9416866 7.455072 -0.76390743 7.512903 7.1560826 11.4741535 -5.840234 -5.589938 2.8385847 -8.285336 -4.3525887 -15.748959 1.090244 14.533869 3.1751919 -9.527325 -5.549551 4.725561 9.332244 0.3670351 0.3655815 -3.9645653 -3.6984189 0.064466655 9.7066555 -3.5437682 3.081096 -7.1707473 4.823468 -11.629065 -0.21074179 7.9097996 0.60024804 -9.582423 4.194511 3.0593596 1.1486565 11.723142 7.116704 6.311504 -8.2451105 6.0831738 1.6124077 11.837999 -2.0961952 2.753582 3.4364698 2.8244388 2.8139443 7.477334 13.530298 4.5456367 5.2643175 9.967341 -2.1031964 5.196028 8.350393 2.1402638 -0.38477713 -10.059476 -10.05184 5.3228517 1.5119513 -0.5360083 -3.3509738 2.9401546 4.5696344 6.801562 -7.054555 -7.7067475 0.0793168 -0.7990748 -14.22358 -3.6553767 5.1361203 3.2595184 8.788993 -1.2069539 2.2459846 5.072567 -6.503346 2.0366337 4.0188875 5.4061985 -0.21278676 -5.29911 -15.2900715 -5.9681683 0.8215891 -8.588441 2.8522944 -7.7276287 -4.2859163 -1.3391786 8.651619 -4.86011 -8.163379 2.2520077 2.7599623 -5.2665763 0.47820526 1.4395032 11.456995 7.001959 -5.7761655 3.597185 -0.5749616 -12.091415 0.8792428 -7.879619 1.0272732 -4.627806 -8.384581 4.9192286 -1.3903642 6.457776 -6.5835605 2.152881 -0.038796052 -5.0673976 16.78824 8.842952 0.26395172 -4.006999 4.073349 -4.2196875 -7.633141 -15.26344 -3.9315515 -0.80985653 0.36992222 0.28905118 -8.228529 -15.005886 1.7059278 13.636511 6.1323047 9.052133 -3.5163994 20.198057 6.636582 -7.505306 -18.381199 2.2719247 -5.5788054 5.668927 9.868461	1-oxo-3beta,23-dihydroxyolean-12-en-28-oic acid is a natural product found in Juglans sinensis. It has a role as a plant metabolite. It is a cyclic terpene ketone, a dihydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
3973	0.6084913 6.770573 -2.839976 -2.656165 0.35793868 -5.162865 -10.875935 4.1244855 -4.75389 2.139508 7.0742664 -5.8808274 -2.5428042 10.547774 3.2674065 -2.6453445 5.7379236 1.8936514 -7.5534596 5.552067 -6.4943447 0.1963633 -3.809142 -6.1294494 0.29285225 -1.7241695 -2.5436716 8.58144 -2.617084 -3.6554623 -0.7675979 -1.1342784 3.3814301 3.7359774 1.6165023 3.1633568 3.4004657 2.9648113 -0.31993347 -2.9998116 -3.8060093 0.773156 3.8763285 -3.6161737 -0.96403944 -2.764848 8.775851 -6.3875356 -0.049991265 2.1006467 7.1075783 -0.6436455 3.4106727 2.1320658 -4.7166834 0.66245645 -4.3952885 -4.379645 -6.3314786 -0.39815107 1.4037964 -0.88492763 -2.2559462 3.6455288 -0.101948544 3.0268564 -1.3021449 1.3940016 -0.3283472 2.5924652 -0.37590566 0.17079024 -0.42298004 -0.16331705 -0.9240654 -1.7365085 -2.3270202 12.592788 7.101903 7.7732177 -0.7222685 -5.6110506 2.6645734 2.3623965 -0.48131707 -3.6431704 1.6694477 -3.5648122 11.072642 -4.511865 -1.6738182 -8.496733 -2.0803225 -1.2766037 -2.0243142 1.7527884 -3.3089561 -1.0907898 -6.3361483 1.2515192 -3.323605 -5.9471645 -5.497413 -3.3582087 5.618136 2.4900997 1.0704657 -4.4999156 1.9560549 1.4751856 -3.121332 -2.925605 -2.9944427 -1.0230119 9.910947 -5.676752 0.25139463 0.13781406 3.9108164 6.8551044 1.351151 -0.5115214 -5.992088 -0.3954677 8.874986 -7.705721 5.5200095 6.580203 -0.36180496 1.0784947 3.7263393 0.60937667 -9.641713 4.5910378 8.879651 4.1634145 -1.1936606 -5.4012847 -0.79593617 6.216203 -0.99849063 -0.79659164 1.3476065 6.5635524 9.396412 -2.7995968 -2.8035078 4.0653834 -6.0211406 -0.49915677 9.650056 -5.3280835 -9.351449 1.6686189 -3.8389573 0.20230836 2.4314651 0.075541794 1.8076551 -7.947998 -1.502231 -1.6605415 -6.7629657 -3.4158347 5.6533046 -4.265797 11.401102 4.5478363 -3.0241246 -3.7765768 -1.4338906 -1.2024652 6.7704635 -2.7313018 3.2967246 -2.7358272 2.9482658 -0.38762417 -5.9041934 1.732943 7.203076 -0.09120864 -6.000509 -0.79724485 3.6633165 1.345233 -6.0177894 3.9763753 -1.4593971 0.7682954 8.546329 -3.9727242 0.48441526 -1.1833308 -6.5625467 -2.2452047 3.2453175 -0.75212544 -1.3506536 0.0421433 2.7261913 -7.6468987 0.6421908 3.088248 1.4232011 3.1839101 1.9769924 -3.6005492 4.42921 3.7082324 -0.50234145 6.260163 1.3517771 2.0659063 6.20437 0.6052752 -0.5697099 0.5378258 -4.6781645 -2.131312 4.2879596 -10.659846 -6.1537037 -6.9877625 -6.174425 -0.66349864 7.11899 -4.604744 1.6321195 -3.9991038 0.54128015 7.001034 5.5617685 -0.42512882 -2.1957045 -0.0903276 -3.2122512 2.3811834 0.4437685 -1.6126071 0.99765015 -9.854603 -8.703801 0.9411877 -2.1784227 -3.5699663 5.2218466 0.29243982 -8.118311 1.3698492 4.6347923 6.2834854 8.844342 -1.840275 -4.850603 0.7701651 5.40514 -5.3136387 0.17517012 -10.148477 -2.1551638 -2.1023438 -7.2106915 6.6214566 -8.200189 -3.0415726 -5.136569 -0.32953545 1.5221131 7.227295 2.1249843 -2.319902 0.53955984 7.9504814 13.01584 -4.9740086 2.271314 4.0830326 -3.5954428 -2.0607889 -9.836492 -7.4411397 -5.636378 8.780642 3.6608748 -4.019861 2.5944676 -1.539865 5.056411 0.05736734 0.6917027 -0.30208266 8.736794 -3.896896 3.4549425 -5.7255907 0.85014635 -0.6282385 -1.8384408 4.946388	LY294002 is a chromone substituted with a phenyl group at position 8 and a morpholine group at position 2. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an autophagy inhibitor. It is a member of chromones, a member of morpholines and an organochlorine compound.
23615324	1.2564275 3.1965408 1.2342722 -3.3947127 -2.5879877 -5.5255136 0.079307646 2.8543806 -1.7699393 2.4315677 1.6980253 -3.527232 -0.5301666 -2.754236 -1.743505 -3.2973778 -0.5072985 -0.01169461 -3.4555752 1.9821948 -4.489836 -5.3757353 -2.050592 -4.8797045 -1.8589466 1.9964392 3.1376398 3.4704192 -2.05476 -4.498107 -2.6414936 -4.556281 -0.27806014 3.365125 2.1729712 2.688134 -0.29969975 4.154782 -0.36185148 6.863019 -2.9230936 -0.3463253 0.72573465 0.06235346 -4.26799 1.7822573 -0.36216053 0.86922294 -2.4256055 2.0264604 4.803861 1.3175302 2.3937402 3.1273646 3.350647 0.00017356128 2.228924 -0.8031551 -0.55586755 -0.67549527 1.3990349 -3.304601 1.4487162 1.8338475 -1.2799797 1.3679826 2.9528835 -0.36341476 1.9953485 -0.31719548 2.5298944 3.3685064 -4.3927584 -0.18362984 -3.245401 -1.4142312 -2.7234812 -0.422589 0.24494848 1.8967414 -3.6540809 -4.646495 -0.85650986 1.0195168 2.381124 -2.5720544 -0.05288609 3.8220558 1.3320081 0.7088036 -0.67609805 2.023625 -0.27975315 2.2967205 -1.570785 1.6007391 1.3518226 -1.5201613 -1.8368047 -0.78519213 2.6909683 -0.45520908 -3.0001032 -3.7369204 -2.7280867 -0.8989724 -2.4755225 -0.7716887 0.38775074 3.2151723 -1.7329953 -1.0479215 -4.150463 0.7416208 1.8380771 -0.04427889 1.71712 1.2614204 1.7524122 2.1800768 3.0804892 -1.0704238 -2.6346755 -1.8008502 -0.5812824 -2.4460075 4.1203685 5.207008 -1.0212389 0.91545236 4.2306933 -0.66378134 -3.8707793 1.9021624 2.7256932 -0.24987277 0.13439664 -0.24719834 7.8984604 -0.37996465 -1.0717908 -0.88291 -1.0130187 4.6722317 5.4139357 -6.0338664 0.2501974 2.8072557 -0.06477621 1.3303968 0.3597715 0.18713689 -4.652194 -0.9825395 0.57237506 0.99683535 5.4174037 2.69956 4.0155554 -0.24764557 -6.5794663 1.9391364 -0.53442574 -3.7822273 1.3924901 -4.692336 4.6409187 2.092329 -3.621161 2.152529 -0.03273143 3.055971 1.6455537 0.61304045 0.14570424 -0.5355762 4.787994 4.4334097 -1.0748235 -5.9940715 3.4969437 -0.7894445 -3.917533 1.3872504 1.5153443 0.031192794 -3.9132955 2.1611953 2.0869634 3.1772838 4.1521826 5.9555197 0.5622143 -0.14351316 -3.427046 1.3196348 2.7528114 2.0812442 0.26290983 -1.5888541 -4.877774 -1.0291388 1.7044461 4.049763 -0.079728365 -2.104454 2.1659617 1.0355315 3.1261964 3.1406753 0.5685177 0.070935816 0.5351313 -1.1227741 2.360165 -1.3412659 -4.3889985 -2.769369 3.1028008 -0.14679514 0.32066154 3.0673332 -2.604192 3.0127723 -6.964429 0.03717231 -0.11308384 2.5822954 -3.2952015 1.4087863 0.6497657 2.2289665 -3.0582063 -2.5874634 2.7226477 -0.38507742 4.283167 -1.8403734 -1.5754737 -0.69909 2.334302 0.3412889 -0.6985494 -1.7227484 3.5107987 -2.4621592 -0.78014684 1.423597 -2.3816986 0.40519562 4.8522477 2.127563 -1.4745431 2.1073503 -1.5157266 -0.042847645 4.344533 -2.22097 0.10950588 -1.5747867 1.9039155 -4.585643 0.9718092 -1.693189 0.11235544 2.0776026 0.49879652 -0.46402133 3.3177884 -2.970561 -1.2846407 1.3994752 3.4083126 3.8855395 3.2767043 1.0962065 0.58747786 -2.1666605 -2.0063455 -1.0811273 -2.9053717 1.0366874 -0.10650805 -1.7816108 3.1612744 -0.46802557 0.79759884 -0.12599519 1.5303502 -0.65900415 6.5224595 0.80454165 2.876173 -2.59528 -0.5491438 -4.8569703 0.14718802 0.26169273 4.27992 2.4330378	4-hydroxy-2-oxoheptanedioate is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoheptanedioic acid. It derives from a pimelate(2-). It is a conjugate base of a 4-hydroxy-2-oxoheptanedioic acid. It is a tautomer of a 2,4-dihydroxyhept-2-enedioate.
11005	1.4335546 2.0691307 0.39583397 -4.3348446 1.2295052 -2.7776506 -1.3471521 3.9765131 -3.879161 2.0761926 2.952561 -6.000849 0.8003936 -2.2792687 -1.4628167 -3.1473706 -0.67283195 3.0591016 -5.7248836 -0.3996212 -3.3563046 -2.5872407 0.4670484 -8.702496 -1.0158557 4.8333197 0.28003132 4.890619 -3.9925375 -3.9465747 0.18325871 -3.1369767 0.17662312 4.5235825 3.478943 4.132706 -3.4451914 9.403219 -1.0058436 5.601899 -2.1869035 -5.145303 -0.020462707 -1.3693727 -6.9023547 -0.011231884 -1.720784 2.062397 -0.21839935 4.26135 4.131352 2.5469754 3.5639622 4.5985794 2.5747025 -4.2689095 1.2458391 -1.4317428 0.79482776 -2.0940578 -1.0316203 -7.3839984 1.0456313 8.371142 3.5796003 0.36884898 -0.6116219 -0.870178 2.151714 -1.1852236 0.17811672 -1.2042258 -3.0003753 3.5296035 -1.1573728 -0.5070926 -0.3336922 3.4126365 0.71623707 0.637972 -4.0847597 -1.9378645 0.15916607 4.9248333 1.4930048 -0.49519372 1.4412248 2.1291912 7.157847 -3.771443 1.5535476 4.918018 3.5405865 -0.28650662 0.83444077 -0.59052217 0.92900634 -0.52396834 3.3266175 4.53252 3.1091614 2.639441 -3.4602375 -0.56080115 -5.839579 3.9403408 0.8515235 1.120662 2.030835 5.8309546 -2.7454097 4.0548906 -5.153097 -1.4928763 0.28277925 -0.80348444 0.028899878 2.9532185 3.467927 6.1976814 6.845776 2.6620066 -4.714457 -0.83146393 1.9586699 -8.424897 4.160047 6.270437 0.9933146 3.4834902 7.3349233 -4.465092 -2.8261695 2.521195 4.285444 -1.3199903 3.2142084 2.2490687 9.517499 -0.29217643 -4.56087 1.0520904 0.011477934 3.4513142 7.201819 -9.947579 -4.1434927 6.8399076 -4.9918494 1.5823579 1.9707086 -0.49176568 -4.885498 2.0602279 -3.4833746 2.3373146 4.4848495 6.836889 9.580419 -0.37077853 -7.1172886 1.4056354 -3.8518558 -4.758612 4.6573563 0.19981271 4.5117564 6.3037043 -3.2609618 4.650421 2.8638499 5.5654798 -0.47132024 1.0256763 -1.7092289 -0.26943696 9.113658 3.594516 -8.05626 -8.352705 1.3294398 0.32431275 -3.504386 1.3820101 5.4130907 3.2717605 -2.1265428 0.3810454 3.2047372 6.0431366 2.247802 8.05474 -1.8211004 -0.49487436 -0.87037665 0.9830113 1.135843 4.8473163 3.7831511 0.6759616 -5.1279674 -0.60287726 1.9965599 3.0542583 0.1648059 -5.2506986 0.98862666 0.40590233 0.22654732 0.9089776 -2.6852467 -0.0488652 3.6652832 -6.3845954 1.7413405 -1.2726241 -5.5560136 -1.894704 5.7982163 -2.3392966 -2.5564117 4.1783695 -4.094932 3.817111 -11.776703 1.5370345 -3.081795 0.9054774 -4.69234 4.5603538 -0.09837002 1.0207984 -4.1398973 -3.0907753 0.16094984 0.9090326 7.310043 0.5348277 -2.930784 0.9086493 -0.75644934 -2.0254047 1.8486924 -0.80525863 1.9449974 1.1190939 2.3673148 -1.6232167 -3.2002232 4.051385 4.443699 -0.9652249 -1.7610879 1.3577651 0.8209648 -1.9558132 4.3685083 -4.5909705 -4.701064 -3.5508473 1.1006378 -4.2097344 -0.80492455 -2.8276849 3.0267766 0.13920775 0.7354185 -5.267801 4.919074 -2.130344 -3.7015693 -2.442491 2.030679 2.3705251 -0.05867453 6.546737 -3.2598634 -2.6202765 3.8844628 -3.0925841 -4.1849065 -0.6013372 -1.0441557 -2.070262 5.3164907 2.1721382 1.2815994 -0.43235904 4.4164643 3.4554825 6.347083 1.0751356 4.122829 -0.189399 1.8897394 -5.401703 3.8132718 -0.5792356 3.6377676 4.014152	Tetradecanoic acid is a straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat. It has a role as a human metabolite, an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tetradecanoate.
132282506	9.207183 21.634352 7.658464 -8.9946375 5.9156737 -28.871534 -5.577928 15.736486 8.313405 15.380596 18.383343 -13.456387 -3.7854102 10.825775 7.560732 -9.977954 8.417349 -1.897159 -39.4941 15.587924 -23.204391 -23.868778 -21.458242 -18.881966 -21.257938 8.802121 5.0992417 22.108171 -8.421167 -17.154915 -0.5544827 -3.0004873 2.4345872 18.26817 27.152369 9.031353 2.7706041 22.736984 -1.3199203 4.4735394 -16.984154 -0.55191755 -3.326296 -7.7842474 -17.358921 1.2897958 8.266714 0.19038609 -4.1073527 12.851446 25.067759 -3.1849735 16.901627 9.132126 22.404264 -5.5770082 1.1753947 1.657115 -9.7923 -12.078977 6.3829126 -13.076154 8.367782 16.856771 -3.7272112 -1.5340251 8.955038 3.009194 6.492821 -3.2761068 1.2211081 8.964337 -23.82951 9.376344 -2.1105154 0.75954884 -24.856432 12.412629 6.989726 8.11738 -13.719147 -12.995151 -1.6795866 9.169424 4.602619 -4.3949003 13.646685 8.162586 19.854958 -11.025988 -4.475725 -0.18099089 7.5848293 2.8749263 -9.700434 -1.2469419 16.870955 -2.4481533 6.268757 2.3896334 13.30012 7.984865 -14.055167 -2.415936 0.48005444 -0.037979513 -0.24328439 -4.1188765 7.9806433 24.558712 -21.90599 -3.730341 -11.464883 -3.3770456 20.872581 -3.069029 -5.453804 2.5249531 18.073555 15.540062 23.541426 -2.5113935 -26.855837 -2.071519 14.750355 -33.154587 34.133564 18.985746 -7.631685 23.847208 13.257608 -1.1946329 -22.887293 23.533047 31.098978 3.1705005 10.85407 -0.86513746 30.842028 20.810768 -2.9825087 -5.807105 4.2412763 17.772554 32.53297 -25.655764 -8.000224 33.2802 -26.83151 2.7981732 16.874918 3.4707305 -25.026186 1.8203069 -6.3093247 6.6146393 22.5612 23.888552 29.191399 -13.355497 -20.810028 3.757253 -22.70378 -11.379916 11.335381 -12.385798 34.105473 16.638506 -22.527327 -0.5350425 10.069453 17.12555 11.732465 -7.430674 0.14111272 -7.226323 28.480677 13.657556 -0.7008934 -6.730885 -0.7347688 0.107479304 -11.5334 -2.9515302 12.386591 -0.2605641 -3.2059612 -5.7805905 4.0156837 0.20667487 16.765738 16.616396 3.4232957 -2.3304124 -6.17121 7.687465 4.341347 -3.1107423 -0.91746134 0.37050593 -9.13105 -10.08858 13.7586155 21.820526 4.709122 2.5748875 1.8638821 -3.8756332 12.609098 14.708608 2.3752656 1.8888562 -2.2463775 0.1337097 -1.7765676 13.13385 -3.6625898 6.007878 13.40018 -2.0682044 -2.9892368 -7.0272183 -10.236906 9.99882 -19.548792 -12.485539 -7.964932 0.061783846 2.489354 -0.8429773 -0.63701475 13.989219 -4.26192 -6.802317 0.38529682 1.6074823 23.216434 -5.6736183 -6.693356 -8.077916 6.095736 -1.121631 -1.8115592 -7.6232038 15.504428 0.82538164 3.4650145 -7.179867 -3.9816217 -0.7574791 16.105036 8.5240345 4.6961412 2.1010923 -0.43595728 9.8116255 7.42482 -24.646873 -7.1390743 -3.814157 -3.829084 -9.729073 -3.5607486 -4.2977085 7.9426928 -5.1957035 8.757492 4.0878363 13.432664 -6.9473157 -1.1292129 5.9609113 15.016383 -1.259793 26.069668 10.26767 -0.6757001 -15.651323 2.501966 4.5657654 1.6604449 -7.934855 -8.847359 0.68317163 15.720305 -11.238097 -2.8094866 -10.024921 12.404735 -2.5001268 16.842577 -1.6164372 20.636864 -6.970574 5.5539927 -21.235975 -3.3225164 8.1623535 7.611033 9.550726	Oscr#7-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#7-CoA; major species at pH 7.3. It is a conjugate base of an oscr#7-CoA.
135886623	1.1774377 16.174019 -0.17619306 -0.08508847 4.953039 -23.752949 -6.3040137 9.66733 12.583066 6.5238442 7.6080003 -15.441875 -7.214415 18.106087 3.709504 -4.9929147 4.747559 -3.316695 -30.63049 11.56017 -11.179849 -12.67287 -15.951372 -6.371902 -11.451588 1.4279053 -3.213633 9.575441 -0.2865211 -11.340346 2.2539995 0.6974475 4.5869164 9.19743 18.671614 1.3523734 -0.008103162 8.938063 3.3702428 -5.9505196 -7.9946904 4.6451044 -2.9113197 -3.4928687 -9.942153 -0.54722834 3.7120852 3.9748604 0.51854336 10.374438 13.559121 -3.8147008 7.941483 6.4066386 11.062345 -4.2752376 -3.062012 -3.6192174 -9.099415 -5.969396 3.0230927 -5.321133 5.0159917 5.141438 -8.105891 -0.19758295 3.2400498 6.9471526 0.7526915 -1.5012844 2.1952522 3.3445036 -13.037035 2.7865102 -2.7257874 -0.373554 -14.52057 13.938296 4.4677467 6.3432035 -5.164767 -11.601054 0.92111015 5.9256096 -0.8688694 -0.24561653 12.575097 6.8679276 9.41034 -9.9489 -3.5231674 -5.087756 2.7094488 0.41882953 -5.637774 -1.5613488 8.250218 -0.58474666 -0.7676227 -1.5274214 3.0276034 1.1152366 -15.867267 0.2503615 9.256051 -1.0656209 7.1606307 -0.18220754 2.4220326 11.319843 -10.55738 -1.4764501 -3.1663418 -4.8258195 19.843302 -5.5425363 -0.28599912 0.808394 15.423076 11.0078745 14.642286 -2.6986313 -22.858284 -3.0064247 11.740983 -15.540721 24.25723 10.079859 -5.1327605 14.513583 5.2341046 3.7547514 -15.826998 15.311221 27.649944 4.1698375 8.872266 -0.71776396 16.75463 17.237116 0.3706474 -5.2647157 5.561525 9.636201 24.953463 -4.930364 -6.5923443 22.374683 -17.514532 1.7225741 15.846958 1.6340095 -23.646957 -0.8953234 -3.7171173 5.756431 20.426886 12.095779 15.535175 -10.694679 -9.49874 -2.274959 -19.394232 -6.171449 6.1637883 -11.9708185 32.513268 8.7552395 -8.938101 -2.6812806 6.077986 1.3941425 13.855242 -8.818757 3.170019 -2.945526 12.601806 3.7079775 5.9047985 5.427283 -5.1063313 0.3935053 -4.730523 -5.935978 10.10899 -6.3853965 -0.18767521 -5.381175 2.740281 -7.6330786 16.252317 1.7379596 0.7647938 0.9675457 -6.8871503 7.3711605 -1.0128925 -5.9854636 -3.165567 -1.2498865 0.2196945 -9.53732 7.1282544 13.312099 7.55818 5.025389 1.9674023 -8.448775 8.876833 8.995286 3.7658248 5.0017304 -2.7925096 9.206546 -1.3038799 11.566633 2.8759058 7.5850835 2.3552885 -6.953218 -2.4040573 -21.572401 -6.1602674 3.3743644 -10.192147 -11.9593 -5.555003 -8.198666 6.064975 -5.748534 -0.22100896 8.313817 1.1900108 1.664461 -4.57105 0.62047786 14.005173 -0.44165212 -3.1288004 -5.021581 2.7121267 -10.450618 -7.7072697 -2.0609345 7.0273895 -1.158976 4.2873354 -6.3766894 -1.4325973 -2.2624252 9.141599 7.4032288 2.9440033 3.5012996 3.1894507 12.524749 -1.1430187 -19.108765 -6.8010545 -2.575645 -5.8666973 -4.8044596 -2.6716526 4.9103484 0.4763954 -4.688166 3.5677202 4.413909 3.41448 1.1450653 1.7889823 6.721098 6.0843925 -1.9358915 19.897383 8.198348 6.716749 -9.247837 1.6992041 4.149021 3.8346195 -10.050637 -2.8491027 0.8728293 8.269244 -11.582967 -3.4712498 -8.601865 6.735641 -3.3172097 3.209087 -3.8640316 18.133219 -5.9018865 3.5992572 -12.242129 -4.009247 0.46046153 0.68645704 4.904785	Guanylyl-(3'->5')-cytidine(1-) is an organophosphate oxoanion that is the conjugate base of guanylyl-(3'->5')-cytidine, obtained by deprotonation of the phosphate group. It is a conjugate base of a guanylyl-(3'->5')-cytidine.
10750	-1.1919742 4.9208093 -3.5265155 -1.7509896 3.6147108 -6.0174665 -7.7140408 3.1414993 -3.3715467 3.4344664 4.847202 -8.099429 0.48572046 6.619642 4.2350416 -1.8029876 2.5243204 0.52856123 -10.262539 3.2058804 -3.8309288 -2.1935542 0.43567544 -4.1827693 0.5288006 0.9763062 -3.0597095 5.0428634 -2.3437364 -4.786872 -0.100142956 -0.38291505 3.8386314 5.1041164 -0.08208654 2.5998602 0.4545271 2.4839115 1.876912 -1.8136714 -1.8119708 3.4660752 0.33022606 -2.9985332 -1.5075835 -1.2878128 7.6905165 -4.194994 -0.07585178 3.177049 3.696119 -0.5742281 2.4876187 1.291634 -2.0818 0.23657057 -4.210371 -4.245676 -4.8667254 -1.9563105 -0.947509 -0.38112503 1.0570018 0.5291273 -2.3942997 -0.9827476 -0.31561852 2.7264237 -2.3206081 3.5084467 1.7198818 1.4533768 -2.609763 -0.21683763 -2.2030933 0.08111277 -3.6324706 6.0876803 7.244106 7.0773263 2.3882115 -3.3734846 0.33358306 0.32545272 -1.9486762 0.14496592 -0.0373818 -0.263343 6.191297 -2.6463914 -2.7179673 -6.793784 -2.0150452 0.36910284 1.1499156 1.2068249 0.3122788 -1.3594342 -5.266727 1.0049312 -3.688978 -4.0588865 -3.6596398 -0.32809234 3.4269438 0.056234792 2.3126113 -4.126918 2.402485 0.7586034 -4.595237 -2.2409356 -3.2533963 -1.7062132 9.368691 -3.0002532 4.2744036 0.46740818 1.2985415 5.9008155 2.3568733 -2.960859 -6.0533237 -1.4560399 7.210272 -2.9435954 6.02138 5.6811523 -0.86481416 2.1007593 3.486671 1.412535 -5.7705755 0.35452646 6.637607 2.5361135 -2.5518486 -3.4455023 0.6844895 4.7453403 -1.756868 -1.9202349 -0.034695834 3.193179 7.3092284 -2.467203 -2.248341 2.2385058 -7.8104324 1.7115384 9.107563 -3.3534522 -10.012544 0.27769896 -4.119888 1.2259098 3.9668286 0.21244326 -0.18854518 -7.5149746 1.7242963 -3.0002196 -4.6874523 -2.4868617 6.6063185 -4.170759 7.9468207 3.6684194 -0.28562137 -3.8500576 -1.0735686 -3.7083583 6.7210937 -1.0802366 4.8508654 -2.3942947 3.1588132 -1.3614229 -2.5357645 1.1073745 5.693383 -1.9338264 -3.235249 -4.3300858 6.061054 0.97342217 -5.778026 2.1579146 -0.3554021 0.2555118 9.622627 -3.1770043 -1.6794367 -0.6713569 -6.197351 -2.0360007 0.87221634 -1.5621078 -1.4742846 -3.7885065 2.5351143 -9.276748 1.7819412 1.1882203 0.38786197 2.0111148 0.412289 -2.6654649 7.8340664 2.9504821 -2.258883 9.480639 2.628825 4.790969 4.7985253 3.7404332 -0.1735127 5.844319 -2.6939096 -3.5335846 2.9223392 -13.016177 -7.0230703 -3.83246 -7.1450305 0.054010365 5.807183 -5.2766385 2.754782 -4.273776 1.8177065 10.100393 0.83740884 -3.0646777 -3.291453 2.5542824 -0.22971267 1.3241813 4.774523 -1.1535461 2.0305433 -6.0702763 -3.1102405 1.2658414 -2.162486 -2.7737703 3.8975477 0.22204733 -2.1906428 2.614477 1.9321185 5.170301 5.2739735 0.87020445 -4.124981 1.6949251 2.5927904 -3.9707248 0.92801344 -7.6847878 -0.70159316 -2.2539933 -5.521789 6.1355934 -4.918382 -0.41998082 -2.5110023 1.3477015 -0.109286346 5.919393 0.9575703 0.44185454 1.3817868 5.777156 10.364429 -5.038603 4.9594717 3.5362346 0.74324167 -0.22723816 -3.799537 -7.9367957 -1.1275178 6.808576 2.5653808 -3.9460845 4.678356 -0.84232366 1.6399214 -3.1112535 0.6248631 -0.3569948 5.0349045 -2.9224076 1.1050287 -3.8834243 0.9316712 0.8567435 -1.1052787 1.4968008	3,6-diaminoacridine dihydrochloride is a hydrochloride resulting from the reaction of 3,6-diaminoacridine with 2 mol eq. of hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent and an intercalator. It contains a 3,6-diaminoacridine(2+).
102571797	5.3569403 9.0306 2.1665573 -6.058835 -3.522038 -7.9559503 -6.293135 1.0076091 -10.651685 8.656593 14.298633 -6.384475 5.300905 4.338939 2.9594207 -4.8749537 5.797434 5.8515434 -13.073137 4.6747985 -2.9555333 -2.9392102 -1.1688952 -8.807812 -6.698683 6.286733 4.6473107 13.994373 -5.2593517 -6.689989 -2.2450442 -6.5699725 -4.613742 4.989368 14.6384535 7.650734 0.4423405 7.5545826 0.19128975 6.3451576 1.9088796 -8.518977 -1.0046691 -0.6831987 -8.002729 3.501002 -0.28692704 0.76911074 -3.7499385 2.3195698 8.786625 5.8857617 6.7848115 6.103936 2.320242 -4.3425612 -2.4481604 1.2549481 0.8045985 -4.9071674 1.1245095 -8.407494 -2.429622 10.24855 2.7637367 -0.37918532 3.239228 0.48964775 6.215143 -11.992751 6.7171345 -0.76041365 -5.7445145 0.5645106 -1.5514021 3.0419877 -6.021531 8.405351 3.3356729 3.683551 -3.4041781 -0.07205357 2.0561213 10.913925 2.3751721 -1.142025 -3.653378 -0.52271444 9.098118 -6.994154 3.044426 3.1203701 8.022894 -2.7104094 -3.5009456 0.77717113 -0.98992807 1.0154248 0.24504559 2.6323826 4.667819 -0.14132787 -6.0417094 -2.1422877 -7.3229322 6.116631 -2.163321 0.15151843 5.1342688 7.523592 -6.281585 -0.53105134 -12.447532 -5.5865874 -1.0621076 3.019485 -8.134962 6.648415 6.2282696 9.202724 14.859887 -1.0785055 4.453494 1.6505923 9.856819 -19.73807 9.898295 13.314579 -5.8338203 10.057361 9.590534 -7.4266257 -4.496687 1.9057637 7.9729285 -5.605071 3.1153605 0.111346066 12.100311 4.4192786 -2.673233 0.3182487 4.76859 5.985803 9.056395 -14.475742 -3.4902718 8.612497 -6.4840946 -2.0683737 -1.9383397 -2.1678782 -10.737241 1.9554093 -0.78477126 0.79385644 -1.3799112 9.096698 13.95208 -2.5736787 -11.343652 8.0678625 0.19102666 -5.612159 9.122967 0.2055958 2.0177991 10.538034 -3.398623 5.345458 -0.9306473 8.844823 -1.6433216 4.2399435 -1.152205 3.1470542 12.969292 3.474946 -4.9700503 -4.6098204 2.5021129 3.2594318 -6.7732034 -1.0813079 6.6028876 2.3502078 -6.2514133 -1.7685151 4.26455 7.171068 3.6868238 11.738806 2.3492787 -3.341783 2.7986045 7.595642 8.282261 3.3441527 6.579754 1.8853226 0.85037243 2.5015194 2.5934772 -0.42701548 4.9149227 -4.6209803 1.1148365 -6.6133037 4.473916 -3.5066886 -3.069737 3.0528946 7.0750117 -9.278949 4.8260255 -4.256438 1.4593017 -8.188734 5.5646667 -3.5297265 -2.7351904 9.434585 -5.2735314 4.0864134 -15.311806 4.207719 -8.310249 -0.80478233 -4.756888 5.5960865 6.189195 2.215689 0.3440059 -5.7413435 4.5371265 -1.3809997 9.267432 -5.2893767 -8.468918 -8.909822 -2.620931 -1.5423528 1.109978 -4.4838715 -0.2449193 5.7038946 -3.5540853 0.39924112 -4.2524843 11.037373 9.510275 3.2958362 -1.2307112 2.279482 4.397088 -5.6010923 10.568953 -0.6522398 -9.556376 -5.683845 6.0587764 -5.960099 -3.7063313 -3.9914541 2.165292 3.5202727 9.321271 -2.9106364 9.000916 -3.0842288 -6.156502 -1.4481782 1.2254684 3.3019342 -1.2317529 12.605936 1.054935 3.416292 6.5761476 -5.582506 -7.9805045 7.742714 -4.8926125 2.4131765 8.180221 7.83276 0.8690704 -4.187455 8.020944 6.9785514 5.8669195 2.728419 4.7237988 -1.8495371 2.7391942 -0.14979172 0.69093543 2.6296897 3.0176659 1.4261743	12(S)-HpEPE(1-) is a 12-HPEPE anion that is the conjugate base of 12(S)-HpEPE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a 12-HPEPE(1-) and a hydroperoxyicosapentaenoate. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 12(S)-HpEPE.
76956677	-1.301906 5.34936 -3.3163438 -5.903869 -0.5503576 -7.010058 -8.438817 2.4155757 0.28188556 -0.03665948 9.525274 -10.848544 0.3435256 11.609595 3.0994234 -4.1286025 3.736442 0.20414084 -14.910582 7.1829023 -5.8779216 -1.6691409 1.1532847 -9.316723 -4.0681276 -3.7980008 -0.5245785 12.923058 -6.651945 -6.4768534 1.3282216 -2.7996504 0.11572621 9.685141 3.100542 7.3298736 1.1306629 8.528199 -0.5552925 -0.98589504 -2.8691704 3.2380521 -1.4154196 -7.284017 -4.9025035 -4.30375 7.8410406 -5.9687743 1.3636285 6.845287 9.387703 -0.7152474 5.328957 6.126112 -0.095498376 -0.49437314 -2.2643788 -5.3088527 -6.3342905 -5.144812 -0.92033935 -4.8050246 -1.2501868 8.416989 -3.4084163 0.7016084 2.5052264 0.63279676 3.0559251 4.8886275 0.9411508 1.4758594 -5.361048 1.0779759 -5.3065863 -0.41627508 -10.300533 10.694042 10.472217 13.500665 0.014042735 -3.7512784 -0.81997496 4.7474213 -0.3753035 -3.101659 -3.1515982 1.8745277 15.490112 -3.6688812 -6.6832285 -3.3192413 1.4445549 2.6411948 -0.67713976 4.1596026 7.153574 -2.1499228 -1.9694083 3.3498256 -0.64057434 -4.182934 -7.3619957 -1.708648 -1.3777401 1.9241096 1.4722487 -8.665087 -1.1895597 8.410669 -5.819796 -2.7167408 -8.488496 -1.8989261 5.283825 0.23052217 2.6321375 5.49241 1.0390847 7.985147 7.3387165 -2.4797816 -6.479192 -3.1561582 7.794226 -12.200499 16.123241 4.6039495 0.3394554 5.6714177 10.805552 -3.94425 -11.07645 10.1673975 8.715848 4.1550384 0.76069397 -1.18086 8.469149 9.653564 -6.2132134 -1.4069749 -6.193665 0.20183524 12.733058 -12.778291 -4.6905417 8.229424 -5.7693405 1.2633209 6.6688523 -2.7132678 -9.73617 1.8662384 -1.367651 1.008882 5.3034816 3.9093285 8.138821 -7.4606786 -7.764237 -1.4563773 -8.799901 -2.56213 6.84129 -8.040699 13.670551 9.56868 -9.506444 0.54778075 6.271903 3.7878888 8.210722 0.5016538 1.4537305 -2.8923624 8.941881 5.8109307 -5.262765 -4.6990147 5.722054 2.9867702 -4.332412 -2.2355056 5.610133 0.6927223 -8.968622 8.035564 0.5891228 3.6738138 8.321649 4.2198954 1.674279 -2.0201046 -1.4703043 -6.371885 1.5177965 -1.6656673 0.6409293 0.15760094 -2.718371 -5.3258114 2.624475 6.964304 -0.017189596 3.41249 0.644807 -0.14093083 6.3476624 7.379591 -5.616895 2.0792596 2.0306628 2.213484 4.5854287 4.2691846 -2.7981308 4.608127 0.1733355 -0.108566 1.5259016 -6.062953 -11.244713 -0.6952726 -12.348184 -1.7030408 5.810197 -1.3670248 2.4559095 -2.0449972 5.0653396 14.552299 -2.781666 -5.880051 1.768639 3.768594 3.5742233 1.304558 -3.6190186 1.2391441 2.2333436 -2.137688 -1.2423198 -0.9256127 -0.70220363 -2.1070683 8.638282 0.88604724 -5.863062 1.1403705 1.4053713 4.434686 9.062265 -3.8417497 -7.9164486 -0.46749508 2.365005 -5.989511 2.4050124 -6.215301 1.5026692 -4.0584574 -3.6842892 1.8455014 -0.25653732 -0.97292507 -2.6010902 2.2222695 0.99862957 2.7379801 4.24443 -6.3491197 4.8354053 9.7962675 13.907706 -4.453772 1.5450846 0.03474348 1.6024384 -2.524243 -10.061243 -5.0653243 -9.360858 7.618221 8.711966 -2.2871475 6.869298 -2.674782 4.6760173 -2.26328 8.321471 1.0922564 10.518979 -8.739861 3.563275 -8.757041 -2.1671042 3.87046 2.089748 7.180295	(R)-tolpyralate is a 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has R-configuration. It has a role as a proherbicide. It is an enantiomer of a (S)-tolpyralate.
50993829	-2.9661055 5.0767746 -1.1268561 -2.9413931 0.4188303 -9.964115 -7.2292137 0.31458408 -1.3970821 3.4504945 7.859539 -8.500754 -0.061796904 11.98292 6.940172 3.0760882 4.2855725 -0.096800536 -14.065969 7.46303 -4.905516 -6.363891 -1.4548392 -7.585895 -1.0764072 0.78607565 -0.84348106 11.05303 -1.4745022 -1.8391823 3.5113425 -3.390431 4.0734324 5.7331686 3.7898908 3.0284123 -0.11175793 3.776895 -2.5786452 -2.7186563 -5.396014 2.8654454 1.2602885 -4.3680177 1.1626438 -6.107046 8.270971 -2.879756 1.0023874 10.511969 6.95765 -1.9061291 4.6686544 1.5831884 0.20277229 1.4133205 -5.8235164 -0.35052434 -3.4869475 -1.9046614 -3.4537277 -4.7125916 -1.8455403 5.300004 0.38050234 -4.406143 2.4778688 1.1206765 -0.5645768 1.3217745 1.3660959 2.5883462 -0.5460202 2.1494586 -1.2984012 -4.299263 -8.780288 11.725415 7.285109 5.912663 0.15801437 -4.9100046 0.2902845 -1.0143045 0.9342477 -3.9904947 1.5579357 -3.3280733 12.975239 -3.8412294 -1.3492446 -7.247989 0.10942054 0.24750876 0.4590912 3.0133994 1.2341317 0.867105 -5.5077825 -1.4937866 2.9260023 -7.3351383 -9.578275 -3.733638 8.175825 2.6544032 -2.5185063 -4.202236 2.6396568 0.52169937 -4.920344 -3.2864678 -2.5974483 -1.3993121 11.806602 -6.248725 0.34767324 0.15895662 3.3664887 5.396694 4.5937967 2.0099618 -7.7128177 -1.7500356 9.3086405 -10.821535 6.7929564 8.294765 -6.4206834 2.653841 1.7486854 2.0562282 -10.134159 1.0744611 11.091621 5.8078027 -0.57152134 -3.3580751 6.374222 6.8112464 -4.4853945 -0.83870363 -0.24666956 4.7536635 11.884432 -9.012691 -1.9529183 3.5503345 -8.628601 3.006336 8.118005 -2.7147675 -14.368691 3.38957 -2.119515 4.5918245 9.267669 2.7716982 2.619514 -8.296211 -6.3052406 -0.8142058 -2.1957653 -4.305865 6.838146 -2.5171454 14.649018 5.5532675 -3.553163 -4.4619846 -0.05027224 3.2272792 7.202752 -2.9999754 1.1028056 -2.081369 5.6585684 3.7587693 -5.821347 1.924027 2.1828406 -1.3041493 -10.752561 -3.236118 4.7999616 -2.1001415 -2.637952 -0.43101802 0.81916416 2.4895484 5.2413244 -0.27674022 1.134864 0.45484188 -6.5565495 1.984909 4.894221 -1.7002571 0.10087271 -0.65976745 3.2227695 -6.072954 4.637131 5.9412036 3.038511 -0.9502949 -1.918671 -2.1477628 4.792218 3.5847278 -0.12220279 3.161389 -1.3713945 -2.9274938 1.5786842 2.8318737 -0.87248355 4.213959 0.43681332 -5.8191805 4.4152446 -9.144502 -5.216311 0.61776036 -8.263094 -3.9479728 3.579982 -0.7085411 -0.8354445 -2.6978989 5.0524545 8.613472 2.3009613 -0.8846409 -2.643779 -0.17471346 -1.9264396 2.8996074 -3.212315 -3.8460238 -0.10075234 -5.8705487 -3.7514966 -0.22907545 4.342485 -0.7717869 0.6478357 -0.4441752 -3.030082 1.6728581 2.5477173 7.707894 2.1012807 2.827094 -2.8169174 0.13044527 2.7224097 -9.400183 -1.7829478 -2.4081843 -2.7052007 -5.2231402 -3.843625 2.5718696 -6.9849424 -1.4693482 -0.3977412 0.68802303 2.525957 4.708575 2.617622 -3.6859982 -1.807176 7.450819 12.391421 -0.49986675 4.799538 3.067732 2.5792716 1.1190767 -9.27868 -7.04693 -5.5759397 6.9435015 7.878286 -7.3912854 0.7198665 -1.3928134 8.888306 1.4328914 0.6666331 -0.27965465 10.856889 -3.755649 2.5850987 -8.464937 1.4271283 -4.2289724 3.0505555 5.5518556	(7R)-7-hydroxytaxiresinol is a lignan that consists of tetrahydrofuran substituted by a 3,4-dihydroxyphenyl group at position 2, a hydroxymethyl group at position 3 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 4. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a member of oxolanes and a member of guaiacols.
135436514	-2.2542887 4.314492 -4.381934 -0.8715529 -1.6835663 -4.707653 -3.4988976 4.122773 -1.5843865 1.7984939 6.2752376 -8.485808 0.34116086 9.123368 5.720887 -3.4903338 3.1906507 -0.4148312 -11.350688 5.220976 -5.594239 -4.2663727 -0.73201865 -4.642378 -0.1598612 -0.4143424 -2.0404186 4.994116 -0.4521966 -8.293404 -0.4270536 -1.749138 2.530071 6.537557 4.349195 3.753171 0.3224824 4.976346 2.6794286 -0.97232306 -0.6725054 1.3304695 -0.056562573 -6.9402113 -0.4632923 0.21581885 6.7765326 -3.7188616 0.33445328 4.0648484 7.4303875 -2.8338892 3.2461836 4.387414 0.089881495 -0.43272594 -2.6065543 -6.712816 -3.9704075 -0.05322011 -3.2565715 1.0277457 -0.78607774 3.1075122 -4.804907 3.7828155 0.71360993 2.2913184 -0.7196876 1.4517092 0.6527734 -0.039917976 -2.9315581 0.10850288 -2.2766957 -2.0524728 -4.921308 7.248492 7.8494353 7.9224014 -0.23561451 -4.7555237 1.4974325 3.211593 1.7468485 -0.87203753 1.6944985 -0.45677167 5.330701 -3.2854443 -1.1301398 -4.1371083 -1.3871561 -0.63092136 0.098428756 1.0731117 2.2059236 -1.9504256 -2.6772828 -1.2838548 -3.1247582 -6.0023036 -4.7511215 -1.073192 4.555672 1.154397 2.4589236 -4.22295 -0.30060863 1.2689251 -5.3739986 -0.9276638 -4.3872385 -1.543026 6.1918573 -0.9033392 2.1014724 0.6598542 1.9111483 7.0225353 3.8235285 -1.3300484 -5.822696 -2.816356 5.7073855 -7.1996794 7.114354 6.1169753 -1.0274874 2.9813194 7.406662 -1.2216758 -9.795668 3.5451229 8.837244 3.6142986 0.6645642 -4.8480234 2.790117 6.5028954 -2.744987 -1.6231631 -0.65827733 5.1686435 8.97081 -2.257389 0.047897905 2.3740396 -4.3957906 -0.24015841 6.821835 -3.0819376 -13.874591 1.9320052 -3.4338129 -2.3304482 5.019983 -0.6173184 0.46991614 -8.033788 -0.5910704 0.90076023 -5.1317234 -1.3956041 7.0029283 -6.1738057 9.762701 6.264668 -3.8029444 -0.39369598 0.44692427 1.2388842 5.8618526 0.04237324 3.6968815 -1.985911 4.8144717 0.45281598 -3.24887 2.0417073 4.853613 -1.85739 -5.8085814 -1.8864911 2.9557369 -2.5511756 -8.422305 6.3299937 -0.11984667 -0.93693733 7.730136 1.3557079 0.40625447 0.22244573 -3.687923 -2.1304088 4.297453 -1.101759 -1.7582412 0.32579643 0.91741097 -7.915883 1.3602599 2.3708959 0.14205849 1.3047308 1.31501 -2.8034625 3.8420353 3.2816784 -1.998746 7.9115267 4.3480005 1.5183938 7.6048303 2.5907834 -1.1745611 6.6029043 -2.1424463 -0.86831665 0.6574271 -8.5354185 -5.652918 -2.7892432 -6.175392 -0.74101603 6.0717096 -4.630104 1.970559 -3.9066198 3.4354591 8.831019 1.5916109 -1.799229 -1.7929955 0.9895129 -1.8488529 0.8476479 0.94519585 -0.6497016 1.8372132 -7.052945 -5.362548 0.5722871 -2.8690202 -3.531201 4.832453 1.859569 -6.0628843 1.3725317 4.169799 3.3030677 5.3535466 2.7307086 -3.1600347 1.0315797 3.8047945 -4.945318 2.3587453 -7.3151927 1.0511792 -2.3566027 -5.3087792 3.9900467 -6.6157365 1.3149734 -0.38141078 -0.39970338 2.4474182 5.3539643 2.4470267 -1.7185223 0.5677532 8.852372 8.74171 -5.4474945 3.1480274 5.3210807 1.3632796 -4.6915894 -8.2723255 -5.9197345 -3.63999 7.1530714 3.2949734 -2.9442563 2.1232297 0.01365909 5.4974794 1.6758714 1.3104225 -0.605481 7.0631857 -4.3441405 3.043148 -4.776617 2.4556992 1.0024488 2.0834112 2.2723315	Gallamin blue is an organic chloride salt composed of 1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has a role as a histological dye and a fluorochrome. It contains a Gallamin blue(1+).
123683	-1.4165623 8.520752 0.4386393 -6.2361465 3.960123 -12.749886 -6.8251395 7.8602057 2.406734 4.960391 5.991565 -9.991576 -2.7748926 8.916108 6.1240315 -3.8317633 2.6582623 -2.4053798 -16.854443 7.36426 -10.01908 -7.8038983 -11.641552 -7.169338 -5.172317 1.5508629 0.61380464 6.5791583 0.21969497 -7.85457 3.5545921 0.40551615 4.0860314 4.611365 7.641929 3.6569831 3.1372309 6.579484 4.202715 -1.7855597 -6.403843 1.0024953 -1.8173677 -1.9687055 -3.6628602 -1.8764924 6.1713214 -0.6353485 -0.9575553 10.053426 9.282774 -1.2413694 6.2240705 5.90753 5.722548 -1.7714374 -0.40958762 -1.3565259 -5.28892 -2.8296494 1.0714021 -2.989698 3.7456076 1.0162797 -5.160628 2.0015717 1.5725656 1.9635803 -1.7405059 2.9253535 -0.010887082 0.942707 -8.6914015 0.9233854 -4.4464483 -0.24348395 -8.079501 6.3709593 5.8118706 6.373104 -3.5963244 -5.285575 1.0773515 5.689718 1.5573525 -1.950909 5.9461584 0.045859694 7.7475543 -4.653238 -2.8915415 -4.590823 0.099482045 1.4730566 -0.23806088 -0.536346 3.0977218 0.63963616 -4.459784 -0.20394382 0.8242032 -1.7911825 -9.211215 -0.9018426 6.05966 -0.88725805 1.8614408 -1.9205315 1.4210256 7.031979 -7.09546 -1.6586131 -4.0268407 -2.462604 9.741815 -6.71018 2.9998977 5.09066 7.7987814 9.174976 7.805707 -2.4538743 -11.554527 -1.7550273 10.599018 -9.533512 15.72031 6.190408 -3.3404415 6.6586914 5.7544985 2.1608841 -11.766975 11.145272 14.817592 3.52555 -0.4444104 -6.3628535 12.08796 10.654745 -0.65801954 -3.5525284 3.8384244 7.715025 12.90093 -10.396448 -4.506377 10.420566 -13.885072 1.0577086 10.248899 -2.478349 -13.900736 2.226569 -2.6058292 -1.3194143 11.212173 4.3282027 7.2010636 -7.889654 -6.017106 -1.8013065 -11.062951 -4.8587613 6.203731 -7.545581 19.133484 6.3704405 -4.4658046 -4.0969043 0.6949143 -2.7092087 11.52001 -5.4538293 4.3566904 -3.2571232 5.3898506 1.011539 -3.8945637 1.027818 2.9655128 -0.62651294 -1.8811358 -1.8865873 7.6383705 -2.2466266 -3.6693344 0.44287366 -2.4912422 -2.7151365 12.2680435 -2.713745 -1.792547 -1.5708427 -5.3268223 -0.5108677 -2.040968 -2.632989 1.261335 -1.868528 2.3292754 -8.779716 4.5843377 8.361171 -1.331714 1.4645647 1.7477165 -2.7538686 6.8447056 6.085984 0.6879085 7.320973 2.07017 6.9711394 3.0052867 7.5585485 -1.4193463 5.3814297 -1.0708876 -3.1642032 2.6807783 -13.423971 -8.354649 0.1424596 -7.1022134 -3.4310002 4.9230533 -4.049063 3.682736 -4.1495295 -3.187881 7.648821 -0.429768 -2.2181716 -0.64118624 2.963313 3.0911708 0.68153644 0.7053803 -1.4022423 1.782001 -6.113597 -5.5896297 -1.506149 4.3299627 -0.8933245 3.9802635 -3.1268353 -5.008319 -0.847111 5.6114116 7.6179814 7.2275805 0.48817655 -4.0031557 3.6510231 2.7325265 -12.216096 -0.9810041 -5.090977 -4.2102494 -4.4341826 -2.3226416 4.541576 -4.58869 -1.263694 1.1323118 4.1712875 3.6241763 2.9895084 2.0389502 1.8797113 4.7513556 5.211451 15.775756 -3.4252763 4.2657566 0.8135768 0.7560293 3.4075847 -3.872559 -6.3189135 -1.8494023 3.57314 7.5151258 -6.602268 0.16924867 -3.3403635 5.4826813 -3.3763087 6.1910286 -0.2178487 9.285441 -4.7287335 1.2750981 -8.324903 0.5563793 1.1804391 1.2859113 3.3401735	3-iodobenzyl-5'-N-methylcarboxamidoadenosine is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and one of the hydrogens of the exocyclic amino function is substituted by a 3-iodobenzyl group. It has a role as an adenosine A3 receptor agonist. It is a member of adenosines, an organoiodine compound and a monocarboxylic acid amide. It derives from an adenosine.
712318	-2.875454 3.865633 -2.5307746 -2.4871762 0.71965265 -8.882333 -3.052009 1.9656104 0.33815902 1.4662352 5.8351607 -7.57867 0.8881612 10.526544 6.879174 1.3818325 5.360236 0.025752075 -12.325908 4.7433143 -2.950527 -7.9093537 0.35157368 -5.2462034 1.4461508 0.795525 0.99002874 8.190762 -1.4100578 -1.7484294 0.4244798 -2.3177664 4.783332 5.277615 1.2298506 2.5832918 0.9170837 2.262811 -0.49201488 -3.0656927 -3.3635504 2.025065 0.47493285 -6.2562637 1.6274333 -3.4137414 7.3214235 -3.3604407 1.6849113 9.128411 5.60257 -0.2794394 3.981289 2.6695945 -0.02507089 3.1953697 -8.811579 -2.4752634 -2.4753852 -1.2488067 -2.716518 -2.4697418 -2.334878 1.8649266 -0.8715727 -2.7212303 2.7930334 3.774837 -2.2260697 3.3334339 3.8499742 -0.2346732 -0.33399752 1.3240305 -1.3241572 -5.7976003 -7.7267647 10.234739 8.391882 6.0090137 1.8056042 -4.4107966 -0.048241526 -1.2853132 0.9089852 -2.0361075 0.32104972 -3.3561063 9.935863 -4.197255 -0.4471012 -5.53617 -1.0913365 0.430879 0.76770943 1.8642377 2.4421358 1.8402123 -5.7013416 -0.75689894 1.9273185 -8.02154 -9.480724 -1.3086208 7.5502725 1.4693034 -1.7281423 -3.005235 2.1897292 -1.9685676 -5.089618 -1.9304146 -1.1337497 -0.9989939 8.79766 -5.145072 1.5675304 -2.7749305 2.6760957 7.2473526 4.5732136 0.2407865 -6.61279 -3.2893836 7.9973993 -7.586252 5.2716208 5.9276323 -5.201929 3.0347013 1.9868907 1.6425331 -8.444294 -0.9043535 11.892087 7.1326947 -0.34862107 -3.3549743 5.0321226 8.207407 -3.3514316 -1.7581626 -1.1680927 4.58486 10.598223 -6.8861737 -2.2769532 0.9495816 -8.073976 1.2043533 8.967238 -2.7299235 -15.291967 3.190124 -3.627902 2.6746082 8.779801 0.55275875 -1.3839061 -7.8368483 -3.69834 0.94999677 -1.3132604 -3.2105646 7.2866883 -3.0303807 13.129485 4.236982 -3.9287434 -6.995736 -1.5209694 2.5585535 7.61492 -2.771362 1.3233132 -1.870722 3.5176911 1.7022016 -3.1142375 5.7334466 2.4203649 -2.146872 -10.780764 -4.0731997 3.0577133 -3.137149 -4.02996 1.3536747 -0.04304362 1.6538663 3.4974864 -0.4041888 1.4022976 1.916723 -7.065454 0.44978565 5.2576647 -3.1887035 -1.6995499 -1.1171938 2.4596095 -9.4605875 2.739069 4.3788323 -0.13801815 -1.1534104 -1.5773952 -2.6694636 5.135827 2.6501977 -0.018449306 5.684925 -0.3377249 -3.2604718 2.4956727 1.3664864 -0.8984673 3.972868 -0.31950974 -4.277323 2.9132667 -9.03235 -4.990109 0.17395262 -5.902476 -4.0058537 3.9986818 -2.5876417 1.0092205 -4.736691 5.8695974 8.031949 4.119991 -1.020459 -4.928928 -0.45029566 -2.3087397 1.2294418 -0.4250106 -4.8464003 -0.535739 -6.0857773 -6.111635 0.38352442 2.9982011 -2.1006577 1.202905 -0.73624927 -1.5835676 -0.062718004 2.9980145 8.336152 0.47169226 3.768308 -3.1823864 0.021307215 2.7272825 -7.1254206 -0.3884148 -3.197915 -0.9655069 -5.9782066 -4.8531003 2.6329627 -8.114642 0.14876738 0.94012547 1.1563464 0.9343066 4.697355 3.6871698 -3.318662 -0.69507146 10.071238 8.883395 -1.1373281 4.486036 5.179353 3.2400346 0.3693372 -10.017917 -6.669178 -4.235458 6.5547404 7.4168696 -7.148386 1.3337774 -1.051262 8.877371 2.7163692 -0.9669938 -0.6460667 8.240302 -0.8377378 1.9985695 -6.5551405 4.849308 -4.749881 3.0759468 4.2818184	(-)-epitaxifolin is a taxifolin that has (2R,3S)-configuration. It has a role as a metabolite. It is an enantiomer of a (+)-epitaxifolin.
52931179	6.9263916 11.192217 4.602502 -13.91023 7.0192065 -10.95822 -5.9021373 10.681157 -11.499512 8.427595 16.112312 -15.017727 4.1404486 0.085636824 -0.4389478 -9.565069 -2.3191288 10.679094 -23.471865 1.0186354 -10.692672 -10.838429 -1.8860838 -22.630539 -9.885884 16.08343 1.3691261 19.711449 -11.858916 -13.84214 1.4934983 -10.792527 -3.2198355 11.5580845 17.613592 13.8562 -7.6598597 28.274097 -4.6493654 12.703667 -4.2315063 -17.544909 -3.6642573 -5.129138 -21.241148 2.856978 -0.5776179 3.7473202 -1.8055068 8.558074 16.64442 5.613019 14.823906 8.429476 12.05038 -15.563528 2.2258618 -1.0768683 -1.0457697 -10.117322 -1.1397883 -21.23317 5.1131463 24.013731 10.447399 2.7757692 0.9848224 -4.304825 8.177256 -8.2988405 0.3468877 -1.6402409 -11.197372 11.035711 -2.933343 4.7792215 -7.7895765 11.409786 3.9806974 5.574332 -12.869951 -2.2168753 1.3631282 14.259524 2.2694268 -1.6659971 7.972111 5.9937196 25.073942 -10.741267 2.2528534 11.039571 13.811837 -4.5373654 -2.1751583 0.89387524 5.613811 0.53099173 10.610252 14.868116 11.588217 9.814702 -8.73713 -1.4236951 -18.18249 8.402457 2.052764 -0.26646197 10.032587 20.364428 -13.880863 6.9676585 -20.026102 -4.386863 6.1132607 3.5542135 -6.664093 8.556611 12.211572 18.80574 26.021236 5.541722 -12.787677 1.5862561 10.588097 -37.05021 19.198324 26.079483 0.03612706 16.836317 22.414745 -14.034533 -9.344442 8.407685 14.6366 -4.760299 9.898797 3.5042288 28.234661 1.0300105 -11.522145 3.1584785 2.9612792 10.361152 23.95227 -30.492357 -6.8898215 23.949808 -19.052328 0.90026283 6.634739 -0.94840074 -18.968504 5.6945424 -10.420137 8.051366 8.340944 22.07868 30.901386 -3.198802 -19.245728 9.187318 -12.666149 -15.112285 18.493673 0.6250822 10.245141 19.68129 -9.822391 14.744736 10.483646 21.99999 -1.3440369 2.5217862 -4.997585 -1.3342993 32.11517 10.490045 -21.256992 -25.196613 1.9734346 5.150604 -10.838149 -2.07449 15.328942 9.302137 -6.56032 0.99155086 9.224602 16.641142 8.118312 27.655706 -4.686855 -4.309406 0.3218152 3.4480257 2.7746985 12.505327 9.103408 3.2556045 -12.37665 -2.365574 6.787904 5.140239 6.9715185 -11.264893 0.94136566 -1.7462827 4.1289396 1.7168343 -8.561275 -1.6309189 8.648218 -17.222363 -1.5690203 -0.23511636 -10.043379 -1.1877775 19.035646 -7.1538396 -6.97041 13.039509 -10.060673 7.3274164 -33.79293 1.6302451 -12.375571 -1.1673083 -9.632073 14.122437 3.08725 5.6682687 -9.505724 -10.228168 4.7477474 -0.7956229 21.645079 -1.574227 -11.491096 -1.1666473 -1.9629713 -4.698968 7.6866055 -7.920346 8.806721 7.857959 1.8162999 -4.154249 -6.674606 16.902327 10.566268 2.246158 1.3160862 5.037422 3.4319181 -6.48156 12.904727 -13.29436 -13.875045 -10.073453 6.8352637 -11.033741 -3.530718 -10.45097 14.890783 0.4415409 4.630518 -11.319977 16.057507 -7.258223 -10.625042 -5.901877 4.452422 2.9501069 4.5142922 23.461105 -6.1484184 -8.075769 14.312987 -8.68746 -7.544192 -1.1829454 -8.233987 -1.3735824 18.216204 8.370077 4.3363442 -3.1850874 12.522441 10.599845 17.464838 6.3237467 12.03035 -4.1962857 9.629141 -12.773246 4.273648 5.2575164 8.197487 9.628574	N-(11Z-icosenoyl)-sphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as (11Z)-icosenoyl. It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 38:2. It derives from an (11Z)-icos-11-enoic acid.
90659834	-0.828663 4.082709 0.7254483 -0.754842 1.3321474 -10.1343 -0.059489414 0.8260441 4.505816 1.7694975 -1.3176298 -3.0809615 -4.9892297 1.655371 0.43124375 -0.54174984 1.9071187 -2.6146019 -11.177456 4.8041296 -3.384543 -6.889863 -4.7320213 -4.628866 -3.8061626 2.319697 0.24119078 3.0298576 -0.3732978 -2.6295915 0.42544356 -0.26730397 2.1903934 5.3072686 7.964575 1.6046565 -2.6908183 5.9076667 0.996794 1.7270467 -5.277907 0.6836807 -1.1060674 0.4395228 -3.2251012 0.034224242 -0.8750109 2.9622257 -0.99125755 9.694479 2.7413828 -0.6824598 3.8578804 0.57525826 6.128282 0.3299549 -0.71603024 3.0171936 -0.764076 -2.1820064 0.66078126 -3.6994529 2.02456 3.5832307 -3.103556 0.7912191 1.876626 2.057974 -0.53747964 -2.1168218 1.148498 3.076627 -5.1894674 1.8512607 -0.8754469 -3.3693364 -7.4988294 6.0718584 0.1117108 3.0218925 -5.29356 -4.5597878 -2.0641353 3.0119345 2.940079 -1.8178798 2.8924203 2.479546 5.1555843 -1.9925822 -0.9762397 0.101347685 -1.1240561 2.033165 -1.541068 -2.6748102 3.0581272 0.42986184 0.7094902 -0.18282545 4.3744345 0.16587624 -5.586887 -0.45086193 3.377307 2.011912 -0.33931956 -0.16196208 0.743244 3.1062925 -4.2171383 2.2016587 0.24003118 -1.0229594 6.438944 -5.034581 -1.0098542 3.244837 4.751377 4.6822143 5.013128 1.7305378 -6.540762 -2.2846582 1.9535073 -9.776165 8.384023 4.8527036 -6.0016727 4.4103155 1.9696935 0.1852685 -4.669706 7.2764587 10.614557 2.2102892 2.4449263 -0.19488238 9.537028 5.7886395 -3.9549558 0.097445026 1.7561193 2.6090226 10.761151 -6.119142 -5.2756515 9.081445 -7.0982766 1.9091706 5.3962584 1.5610749 -2.8980045 1.3287479 -1.3644968 4.382328 9.985086 4.6630483 9.460806 -2.7139223 -9.554981 0.44924104 -4.2095575 -1.4372079 3.3141453 -2.0319574 14.208872 4.526515 -4.735651 0.4593056 4.364316 5.353165 3.7728586 -1.535131 -0.9288733 -0.26945335 7.977331 5.9727726 -4.3909974 -2.9314864 -3.4224823 0.26226878 -6.4048986 -0.995133 2.7845838 -0.007721439 1.2068347 -3.737689 1.6324551 0.3630045 5.657126 4.116536 1.4123544 2.2814522 -1.0025728 3.2666128 1.3651114 2.370403 1.7546034 -0.033158086 -2.1951168 -1.0183622 3.3013241 6.9228745 1.7305328 -1.1802857 -0.9612091 1.2058223 -0.30586013 3.8145666 -0.08114753 -0.96663976 -2.8425357 -3.1493313 -0.5789431 3.9421136 -2.5987494 -0.91810524 2.6030061 -2.4199507 -1.2468802 -0.5891994 -1.5654371 4.638548 -4.497905 -4.8059397 -5.0914183 1.2332178 0.9637593 1.8606418 0.087930575 2.3454366 -0.5255349 0.48168564 -1.0047375 1.9452646 6.615746 0.26916623 -5.4690776 -2.1957207 -1.5993896 -1.3010938 -0.8458239 0.3857482 4.206604 -0.20630205 1.3244213 -2.724119 -1.2667454 -0.673548 3.2110534 1.1873647 -2.785524 3.3295178 3.0720909 3.530809 1.6245885 -8.866741 -2.372497 1.0916718 -2.5556307 -3.0931659 0.8124049 -0.5387862 2.2924578 -2.2073114 4.318248 1.0262401 4.322939 -1.0360641 -1.7089171 1.3503292 1.9344213 0.87705225 7.0098543 7.4727654 -1.3880572 -4.168562 2.1961617 2.4676716 -0.12211324 -2.9456708 1.1407019 -1.6916128 5.564236 -4.2877464 -1.861973 -1.3452215 5.4155083 1.7177701 3.7329547 -3.3157876 8.197934 -1.2432126 1.9387484 -7.7785416 -0.3528027 -2.3213353 4.1420226 2.7382977	3-aminopropyl beta-D-galactopyranosiduronic acid is a galactosiduronic acid in which beta-D-galacturonic acid is linked glycosidically to a 3-aminopropyl group. It is a conjugate acid of a 3-aminopropyl beta-D-galactopyranosiduronate.
14213224	-2.571021 4.5504603 -2.1701071 -1.7183005 2.200009 -9.160823 -4.148907 1.3731753 -2.4603555 3.2361996 4.061229 -5.0014343 -0.12507091 8.661163 5.4320226 1.2142074 3.311638 -0.6199765 -11.12196 4.507379 -4.9586344 -6.434771 -1.8659831 -5.848408 0.37186968 1.5999154 -0.8494566 7.326121 -1.2224071 -2.7478867 0.93388325 -2.163198 3.0002103 3.1855724 2.4811044 1.2163603 1.680798 2.4712298 -2.6585407 -1.8566263 -4.015186 4.536303 2.3287601 -4.8547344 -0.39652285 -5.862633 6.271682 -2.7571676 0.16541307 7.472873 5.970636 -0.5526818 4.3673983 0.3911333 1.5162699 0.975013 -6.933618 -2.218409 -3.7164886 0.4998814 -2.228457 -0.13850592 -1.4082705 2.7331152 -0.5277009 -0.32332674 1.1309632 2.196323 -0.5451479 -0.119289294 -0.15595114 2.9134898 -1.9866935 2.1421695 -0.18990469 -4.1117353 -7.8891964 7.7259727 5.8888097 4.6182017 0.4640587 -2.7895389 0.7373863 -1.6035929 -0.515796 -2.6596947 1.9686084 -3.8752353 8.498308 -3.1025615 -1.0462016 -6.460202 -0.7831962 1.128784 -1.2992841 1.4450034 1.0134 1.5780988 -4.6160254 -1.6890228 0.71206486 -6.143009 -7.00018 -1.271606 8.318757 2.9676743 -1.5512588 -5.777286 2.4096785 0.3225679 -4.7879953 -2.2333562 -2.3099506 -2.4914455 9.45552 -6.2945905 3.869325 -0.33067125 2.6654367 4.584033 1.7907758 1.3505006 -4.917531 -2.0576746 9.269534 -9.755508 6.05083 6.3751535 -3.0110579 3.1945403 2.4420245 2.0525808 -7.8338933 2.4304214 9.134274 4.8482776 -1.3160709 -3.6552956 3.5260084 6.5086956 -1.44886 -0.6223972 -0.05233179 4.316331 9.882962 -6.0104594 -1.1572305 3.0483868 -9.163032 1.2610315 7.6897693 -3.2941997 -11.957427 2.6657946 -2.741144 0.61113834 6.135855 0.29271117 1.5404379 -8.951996 -3.3240914 0.10613991 -1.7222687 -2.8739026 5.7550435 -0.78262275 12.109171 5.28507 -5.1745906 -5.2915096 0.39778757 2.9153209 6.1061764 -0.16555822 1.1276852 -3.6834824 3.4450393 1.2504561 -4.806221 2.3677561 2.8907368 -0.1891616 -9.45599 -3.3643122 3.2981768 -1.9891264 -4.8687067 -1.0781817 -1.1927463 0.5871763 6.275444 -1.7209545 0.39228547 0.28477794 -4.288828 -1.6662968 4.265237 -1.1522784 -1.0693176 -0.26039845 3.0642388 -8.381938 2.5822852 5.566914 3.156949 -0.21510202 -1.1981258 -1.813085 5.736817 3.0867429 -0.7057917 3.157883 0.0074666888 -2.584026 1.4614732 3.7165165 0.09218851 2.7717803 -0.7586952 -5.3740597 2.4883924 -9.836914 -5.155888 -1.9577643 -6.332767 -2.7235398 2.2597485 -1.0186948 0.34322006 -1.9727653 4.316653 8.4084425 2.8758874 -0.8533414 -4.130992 -0.4096673 -2.8088787 1.3381702 -1.9587277 -4.04675 -0.5800085 -4.1286345 -3.8107116 0.71393275 1.4933531 -1.7682744 1.7348279 -0.9619233 -2.4637053 -0.3736483 2.493109 6.918435 0.350703 2.6416898 -2.417059 1.3252096 3.4434822 -6.803256 -2.0860372 -2.5609593 -4.0635347 -1.9791427 -5.2464542 2.1500514 -7.7060566 -0.9521631 -1.1807683 0.8370333 1.6268481 4.5632043 1.8991427 -3.3699055 0.1544092 5.833851 9.270716 -2.113979 3.5294619 4.190364 1.5972052 2.1884198 -8.153638 -7.1694055 -3.9029014 7.6792617 3.7486022 -5.895711 1.4367609 -2.5200813 7.6412325 1.3876522 -0.5091743 -0.97404206 8.580554 -1.821294 1.0146397 -7.1074357 1.9137709 -4.2295628 0.29711556 4.045217	Meso-3,3'-didemethoxynectandrin B is a lignan that consists of a 3,4-dimethyloxolane ring substituted by 4-hydroxyphenyl groups at positions 2 and 5 respectively (the 2R,3R,4S,5S-stereoisomer). Isolated from the roots of Krameria lappacea, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a lignan, a member of oxolanes and a member of phenols.
24882919	-3.5008185 5.8279376 2.4462962 0.21047907 0.92183685 -20.725325 2.0999053 0.18757954 11.182381 4.6845584 1.4935347 -5.9663534 -8.592575 5.868959 5.9542212 -3.7011597 3.598668 -8.230733 -23.1791 11.0507345 -7.099557 -14.432723 -9.954579 -5.349864 -7.503887 1.0223806 2.173049 6.375882 -0.7352449 -5.5680237 0.98716944 -1.638561 2.572966 9.618067 14.132354 1.8318851 -5.5167255 10.305718 1.9930645 -0.69885063 -9.62011 4.5960164 -0.5021353 2.296489 -4.503266 0.05547659 0.88183314 4.9928317 -2.1373312 20.078102 6.653826 -1.3205876 10.632266 3.349815 12.919391 1.4529136 -5.3630033 9.550925 -3.6881661 -3.2725062 5.681504 -6.545008 1.0579942 4.7157598 -8.049489 0.7845429 4.965182 3.5936873 0.17889456 -6.079648 2.4414241 2.8696766 -8.782189 3.5067477 -0.47561353 -6.9283004 -16.861197 11.655445 1.2232735 4.0990825 -7.1917815 -7.7405705 -5.5135 3.62588 4.396451 -2.812195 5.9093523 3.2875676 8.255017 -2.6054423 -1.239995 -0.53205043 -1.6196531 4.752187 -1.5689832 -3.5006578 10.980541 0.6608144 -0.42039746 -2.310321 6.1085525 0.017145462 -14.001979 0.41509628 7.9734225 3.1339943 -2.292968 0.1281295 2.342856 4.6915717 -10.254452 5.206359 3.6911504 -2.5343645 12.697152 -7.61112 -2.9666963 5.987481 8.090499 9.716113 9.465063 2.609897 -11.262978 -5.90512 7.498641 -16.78743 16.415707 6.6861444 -10.748718 8.189002 0.8510248 3.6032927 -11.021882 15.871181 18.469511 3.3635037 6.6728354 -3.8299396 14.53803 12.471963 -7.742616 -0.34401265 2.9141932 3.2807531 21.886477 -6.67829 -8.201097 15.264384 -10.541199 1.0628527 8.974856 1.6758304 -6.8331914 2.2517793 0.5984576 5.5171366 16.66914 7.922814 18.122911 -3.4192228 -16.397303 0.8742514 -9.843743 0.6919681 5.0867825 -3.132219 25.206764 6.835958 -11.329186 -0.8711947 9.245804 11.018759 8.656355 -1.7657833 -3.1623664 1.4992684 14.346353 13.357767 -2.769483 -1.8309867 -9.497646 4.652992 -9.66278 0.62533325 1.9545127 -1.2910184 2.7230554 -6.9292693 3.587902 -0.6886083 7.508418 6.1561193 4.166578 6.89446 0.83644176 5.072044 3.6348858 1.7366475 1.1873511 1.4006023 -1.4882865 -4.2773356 6.6984377 12.734906 5.3914204 0.68499506 -1.6266356 0.5424879 0.26076007 8.396186 0.6502207 -2.3145962 -7.1350675 -2.6358266 -3.5257218 7.8696995 -1.9490308 -1.3175249 3.557338 -5.6730957 -3.4277728 -0.26654622 -3.25413 9.255845 -3.5361285 -9.7959795 -8.656693 4.58078 4.5031533 5.136872 0.24175243 4.4397283 2.1923046 2.1817517 -2.3529038 1.1987729 10.661801 -0.6237481 -14.3365555 -6.160533 -2.8937535 -1.5427756 -0.86805826 -1.6232902 6.3449197 2.308724 3.685918 -7.810628 -3.553844 -2.4305503 2.8528 4.3237853 -4.866965 5.317397 3.8353035 7.2780986 0.25741374 -13.390623 -5.634426 2.9087188 -5.1956663 -6.2305803 3.1292894 -0.7512258 1.4654427 -5.094221 6.3612523 5.836322 8.296829 -0.45144472 1.0541013 -0.51557684 1.2577759 3.218564 15.120676 12.244555 -1.4252155 -6.8790975 8.226077 4.8232203 -1.5344348 -2.9244354 1.6727124 2.378696 11.164939 -9.89247 -3.0699368 -3.797343 12.733601 3.8948805 7.3971095 -7.768701 17.139956 -2.3467686 3.1948736 -13.963714 -3.0126486 -3.2686784 9.372826 4.3772964	Beta-D-Galp6S-(1->4)-beta-D-GlcpNAc is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
86290058	-3.3471828 4.3518496 -1.0548115 -6.6744995 2.2977154 -8.946104 -1.5758448 5.099314 -4.1686745 1.4392446 5.7720523 -11.116381 2.465654 6.264999 -0.08163357 -4.818689 -3.26093 -0.6237862 -15.302413 5.940782 -9.890429 -8.012619 -5.613523 -7.9424806 -5.239818 5.68415 0.417131 5.2381988 -4.364184 -9.780652 -1.6293055 -5.3271513 3.8359585 7.134661 4.406138 5.869877 -1.6936406 9.54497 3.8565533 9.415038 -3.6648192 -3.1523397 -5.0191336 -0.87702984 -11.590965 0.8970948 2.8781881 0.7313772 -3.2457664 4.322014 7.105135 0.25017408 4.3637056 4.4844804 8.469774 -1.9549923 3.5239084 -0.44870365 -3.670892 -4.4218783 -2.5612943 -5.120045 7.3512807 6.3421392 -6.718585 6.5943313 2.6079984 1.9185944 1.213147 -0.36848015 1.4004407 7.0938168 -8.536129 -1.0553172 -5.019172 0.79720795 -7.4131517 -0.91733277 1.859245 8.952377 -5.071253 -3.9538846 -0.6349182 6.777441 2.9336638 -3.1294036 2.402732 5.856599 4.586831 1.7205337 -5.6029587 0.05278489 0.28337336 2.6925058 -3.0424442 3.2864106 3.5000207 -0.52523184 -4.8862753 1.4486661 3.2909575 1.4226835 -4.25077 -4.2448297 -3.5730596 -3.238213 0.18053192 -2.5035274 1.252054 6.7977967 -6.1340246 -4.6427884 -8.21663 -0.7679622 2.7487824 1.1317595 5.46534 3.9740896 5.36463 6.8564405 6.317243 -2.003105 -9.106976 -1.8936926 3.82321 -10.306885 14.159139 11.684766 -0.3069534 2.812127 10.588443 -1.2935748 -7.216966 5.0210223 8.472664 2.1739342 -0.4637829 -3.4001403 16.485806 1.2945603 -2.672002 0.19909409 5.123278 9.872029 13.1238165 -10.89778 -0.71598977 6.035699 -9.257535 1.6444429 3.6152134 -1.173165 -15.690149 0.79568607 -1.982329 1.12129 8.478938 4.768208 9.48016 -3.8252633 -7.197729 6.2849402 -4.8290052 -8.822739 4.5067124 -11.052657 9.648335 7.208792 -1.8596306 1.9809209 -0.88945526 5.052447 4.571438 0.64261174 2.6397333 -3.6374524 15.650073 5.463541 -7.2774754 -11.677609 8.151599 -1.9931226 -5.713725 -2.916434 11.544653 1.2087586 -10.179179 2.9513185 3.8879569 4.6703877 17.304813 11.171386 1.633901 -8.262548 -5.214279 0.31595597 -0.39611623 3.3931901 2.2490253 -5.28734 -5.5482497 -4.285616 4.0835814 2.9237657 -0.87244964 0.3353554 3.6077425 0.56127405 8.826248 6.277371 0.0026345104 5.1426673 1.5364566 2.2424765 5.9406075 4.8071837 -6.7956214 4.059621 5.546357 -0.71585345 -0.4534609 -0.27508873 -8.063503 1.6147984 -13.539774 -2.369547 -1.148215 -1.6932056 -4.4423065 1.8217844 -0.101460814 7.7645607 -6.898777 -7.158398 5.459183 3.2506137 6.151436 -0.4883044 -0.52638453 1.6217979 3.3056183 -1.1171734 -1.0278815 -2.621667 2.4705906 -4.9710083 0.7756387 -0.09017497 -4.1261573 2.3946693 6.3658886 7.5170374 0.77429533 5.9643984 -5.2262263 1.7518297 9.085742 -8.093389 0.7674016 -3.6987443 1.6857617 -7.984669 -2.8764315 -0.5676461 1.4294178 2.835223 4.8823233 0.71303856 7.257798 -2.3390517 -4.113953 2.1559048 7.325083 9.709361 10.326391 -3.5414968 1.8152605 1.1512065 -2.8711627 -6.278938 -6.935587 -3.5829062 -3.5228095 3.367144 9.541018 -2.4122305 3.5502596 -0.26262072 4.7278166 -3.4193678 15.040446 0.48690262 5.9841795 -7.178327 -1.2908089 -7.515017 -1.8355747 4.6050277 6.769965 2.810751	N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide is a non-proteinogenic dipeptide formed from L-gamma-glutamic acid and hercynyl-L-cysteine sulfoxide residues. It is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria. It has a role as a fungal metabolite. It is an ammonium betaine, a dipeptide and a sulfoxide. It derives from a L-cysteine and a L-histidine. It is a conjugate acid of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide(1-).
129900399	-3.737218 4.2394757 -4.290282 -0.35930452 -0.88157505 -5.9482684 -8.751351 0.88631 -2.1971273 4.22788 9.748174 -7.287554 -1.4461324 11.071792 1.339405 -2.691282 5.6055007 -2.1890087 -12.563633 7.9216957 -9.878424 1.0581778 1.4264241 -5.1682696 -5.175554 -3.1727223 -0.0723958 6.810273 -1.4038597 -4.4862328 -3.6264443 1.0539833 3.7342901 8.460968 -0.32218787 3.8021412 7.005553 1.184185 -0.1205562 -1.5882099 -2.9829354 2.1821685 -0.56137264 -2.589438 -6.2091618 -3.4968562 9.107848 -7.6052475 -0.025061682 -0.4371953 7.529004 2.7897382 5.3034496 2.0450811 -1.5316756 3.6191373 -2.4476295 -6.649084 -7.685406 -4.2327466 4.192837 -0.16296703 -0.6382271 1.9309037 -2.6506631 1.203304 2.1897767 1.6461049 2.013828 4.260957 -0.27390236 2.3286982 -2.342227 0.978574 -4.6653357 -3.4301648 -4.526821 5.763331 9.646582 6.1716247 4.362152 -5.044941 -1.1551528 2.5223563 0.34659445 -3.4883182 -0.07422939 1.0044599 10.833129 -2.1458235 -6.531114 -8.795879 1.8940833 0.9108706 -0.954734 4.330217 5.882148 -3.3532734 -3.5031924 4.242808 -0.010040604 -2.873052 -3.4839945 -0.4551846 -0.43482232 3.3011942 1.9215496 -1.9264717 -0.67780465 6.3332086 -6.546797 -0.9441948 -2.860352 -4.9025574 2.8796637 -2.4325979 -1.0045177 2.1506252 1.2706387 4.100275 5.333 -5.8134794 -6.3884087 -3.0368674 4.3811617 -6.0191083 10.52017 6.2609344 0.27586076 5.975668 6.2156186 -3.1150208 -10.59113 6.494053 7.8042517 3.6941934 2.705675 -4.623354 2.3013954 5.064462 -2.5846126 1.0762141 1.4515756 5.8888173 12.892794 -8.000023 -5.965533 7.25894 -5.0170846 1.2625175 7.000632 -7.7984924 -6.900993 2.7808883 -3.0993347 -0.8364208 4.792685 3.5433125 1.927426 -4.6377425 -1.914729 -0.8598464 -8.396541 1.282516 1.9808052 -8.463691 13.3793955 3.2801862 -5.8356147 -3.4642775 0.9022021 -0.542977 10.589736 0.27783838 7.2688665 -5.4425187 8.250755 2.842964 -3.3100402 1.5048754 9.431489 3.110903 -2.6774864 -3.39401 6.670921 0.1865634 -8.482693 5.4766784 2.2389405 2.9323804 12.19547 1.8277525 2.1586094 -5.2593703 -2.4235337 -1.8789716 2.8874197 -3.5452428 -1.8208061 2.6764927 2.9058757 -6.0642805 2.8785381 4.221418 0.9881113 4.4929433 -0.9349714 -3.9351752 7.5605016 5.642872 -4.0588765 6.3015485 2.5940483 7.2776093 7.4497166 4.394135 -2.8305883 5.7324796 -6.3044353 -0.2996782 5.1172566 -12.003546 -6.9889402 -5.0441446 -8.199575 -2.9244618 5.426084 -3.3104284 2.425992 -2.7450752 3.748239 14.338866 1.2969389 -2.2958758 -0.6412704 2.7394865 -2.7037406 2.7348764 0.31644246 -0.6692746 1.7465174 -6.4156685 -4.7268486 3.385888 -1.2832046 -1.0071793 8.547609 1.9605683 -7.4615445 0.18897359 2.1746213 8.756332 10.980706 -0.5860055 -9.471342 2.130053 2.2406201 -6.5634527 1.9182429 -5.451083 -0.9402791 -1.6211634 -5.321925 2.4933314 -5.4604836 -4.029796 -2.463209 2.8097198 1.4808033 4.3308434 3.986842 -3.4609675 5.1873302 9.335673 14.978267 -6.4299526 3.5127244 2.8459167 -0.72802174 -3.820756 -10.389496 -3.6818407 -11.042158 6.8335905 7.4811025 -3.1141083 2.8262084 -4.2341156 1.6289772 1.6660079 6.809085 0.94294286 9.541522 -5.9599066 3.6915863 -7.113289 -1.6459165 8.110057 4.2469826 4.3259254	Flucarbazone(1-) is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of flucarbazone. It is a conjugate base of a flucarbazone.
91852771	-6.1108465 27.637745 13.611661 -0.12364411 4.0056334 -67.73626 8.424021 0.87143534 41.033638 14.20561 -0.717698 -17.628258 -30.990484 23.458313 17.111727 -9.737476 17.48743 -26.763079 -81.125 39.188244 -19.932919 -49.97988 -38.535442 -16.786615 -33.232742 8.710581 7.61646 20.555 4.779904 -20.032955 6.220065 -4.142055 11.2734995 29.3942 57.584057 0.25857 -14.786998 34.67093 7.4770412 -1.0111561 -38.16455 14.32432 -7.539849 2.8765798 -12.317561 1.2135121 -1.5245452 21.12782 -3.8211362 67.0779 25.364994 -10.200677 32.68408 5.529029 52.247635 0.06973295 -13.109033 30.12749 -14.055008 -8.153099 14.8478775 -25.319921 3.817453 21.10794 -19.656343 -0.3477959 13.338759 12.894299 -1.1454191 -25.031244 2.6759377 16.322783 -33.66352 16.943865 2.2911658 -19.449892 -56.20469 38.620983 -4.571271 8.254876 -28.898327 -24.657246 -17.018925 8.358692 15.826478 -6.5599923 32.19703 9.721879 26.522816 -12.822633 -4.7029366 -2.0228963 0.30461913 9.99029 -6.263231 -16.410591 31.7461 8.349089 2.130759 -12.018729 32.37332 -0.3838581 -46.42934 -2.278385 28.794258 13.008258 -1.1100322 4.070758 7.725846 17.208336 -24.373463 19.573532 12.955956 -6.647236 48.867977 -30.354298 -15.145125 14.923329 35.18333 25.756536 32.76924 10.688852 -42.440414 -11.648303 20.85607 -65.57039 53.82034 27.439074 -40.339993 28.195412 0.6317824 13.815558 -39.96035 53.583267 72.91372 15.103443 20.78247 -10.566026 50.237946 45.335472 -25.739206 0.36976987 11.834875 14.396839 74.61272 -25.677908 -25.728107 55.055393 -42.426987 8.863033 32.58376 13.762627 -33.5911 11.613555 -1.6469125 22.636112 61.006153 35.03891 65.33616 -15.00406 -60.035 3.8184445 -30.750494 -1.7248247 19.974735 -9.96318 94.477066 24.49842 -35.439003 -0.8837259 27.60185 37.230118 28.689487 -9.713905 -10.425597 2.7234924 44.553967 39.793484 -7.974321 -4.260966 -35.573288 7.795758 -32.98936 -0.14749664 6.3076086 -11.475639 12.413928 -28.545465 10.128171 -5.2402754 22.303394 18.906296 9.012652 20.856422 2.8262672 26.137222 6.0011497 2.775599 4.3901863 6.889779 0.11882057 -6.3011513 19.941868 43.975113 19.210867 -2.6494725 -8.938598 1.8002082 -1.1357882 28.806995 8.056043 -8.760863 -26.490303 -13.1281805 -17.617533 27.933617 -8.029935 2.4064755 19.12572 -20.822365 -9.592235 -5.128325 -1.7240349 31.5425 -13.204819 -33.47449 -33.24985 9.3628845 15.751788 14.209113 1.1271343 9.342276 9.098341 5.9680915 -8.995377 4.115224 38.76653 -3.4027781 -45.03491 -20.87762 -11.010131 -5.711858 -2.1237893 -7.532948 29.86457 7.447241 3.6084611 -25.246517 -6.8636136 -7.0320783 10.793484 11.121887 -20.346264 18.275906 21.766478 30.17166 -1.2952994 -50.759205 -22.7606 12.484705 -24.276793 -20.63026 8.864887 -3.7099502 8.478748 -15.167254 24.702156 16.073805 30.486738 -7.2521453 3.092848 4.518839 5.5534663 -0.77094936 51.567165 48.78473 -5.198708 -25.846905 24.067884 21.223696 5.347266 -12.635787 4.306828 -0.017666876 32.07722 -31.096869 -17.929972 -15.042332 39.196175 10.144157 15.174257 -20.847672 56.959087 -4.889656 15.815253 -46.801712 -9.993476 -11.487499 27.794312 14.351364	Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino octasaccharide.
2717	-1.3531755 3.407206 -4.4499054 0.81501764 -1.5553186 -2.517056 -3.5882745 0.12926951 -2.137057 0.064450204 3.647117 -3.1082788 0.8741126 5.4511247 -0.5682569 -0.015550271 3.0550392 1.5448879 -6.0573997 4.0760245 -4.250646 -0.54589915 -2.1571186 -2.625343 -0.8707358 -1.0104784 -2.4052935 5.2057967 -1.4669452 -3.2611792 -2.1505392 -2.279188 3.3485475 4.811322 1.3487744 2.4791837 1.9935203 -0.6366311 -0.050563455 -0.19399703 -1.5046947 0.8445379 3.154896 -2.4362228 -2.673185 -2.620817 5.901475 -3.9331229 -1.4717815 -0.8257572 5.131794 0.04242032 3.3672001 1.8373764 -1.723164 2.094259 -3.8222785 -2.8199441 -3.8026505 -0.7609271 0.06650464 1.1891433 -1.6359005 3.5558822 -1.7843001 2.0020697 0.76048005 2.2840066 -0.7805868 2.7924602 0.03396143 3.2605934 0.64488685 -1.3214567 0.6182647 -2.476429 -2.8607035 5.4317446 6.969993 5.671535 1.9722877 -3.3079503 1.1195594 3.5371273 -1.4789727 -2.2144036 1.4162543 -1.6298218 8.759575 -3.7484016 -0.6883521 -4.867967 -0.86619365 1.7581601 -3.1433802 4.5009727 0.16448909 -0.4182737 -3.6033626 1.1350075 -0.33888358 -4.3031096 -5.4792576 -0.28238368 3.7060921 0.99666 -0.09292685 -3.1197014 -1.4254494 4.3862658 -2.454993 -3.2310205 -1.9778689 -3.2386646 4.3853574 -0.9278722 1.6391758 0.3565243 1.267772 3.1524477 -1.3222048 -2.5332394 -4.722448 -1.0663514 5.2759156 -4.646866 5.395632 3.1735084 1.3426434 3.8908 3.4486709 -1.6911405 -7.0626154 2.961719 6.234361 1.7554303 2.5770142 -1.1516166 0.8108 3.705628 0.17532745 0.7302251 0.9121327 2.38439 5.7605867 -1.6060319 -4.4863243 5.1884537 -3.2576153 -0.92628086 4.629757 -3.61168 -7.006651 0.64791876 -0.60626024 -1.8104205 3.1972265 0.039568603 -1.4976541 -4.1391916 0.45216563 0.18636972 -7.934666 0.01837676 0.28876626 -4.611949 8.757433 3.7553778 -4.0234194 -4.010059 -1.1467887 -0.3082503 5.8952856 -0.9572132 1.8449483 -3.1197474 2.2575116 0.6421109 -2.6210399 3.075613 2.8702588 1.9065013 -3.827014 -2.643933 2.838141 -0.296572 -4.688021 3.3634348 -1.1381776 -0.13781258 6.831459 0.21726269 2.1708872 -2.4272296 -2.5644317 -0.600736 3.8384643 -0.940109 -0.48867217 0.7901915 3.0290651 -7.2049966 2.7956336 1.9812912 3.2298672 3.1335862 0.7453575 -3.179938 3.1270378 2.290172 -0.6208522 4.0954943 2.5495589 1.9689107 4.741912 1.8777095 -0.6435889 0.55003166 -3.1244743 0.5746387 4.578992 -9.589205 -2.972702 -2.4196675 -4.7445436 -2.0516043 3.274511 -5.250529 0.51896155 -1.3392489 2.6076257 5.430657 3.9299679 0.67332375 -0.96585035 0.23903412 -1.9711039 1.4289745 0.486265 -0.38288152 -0.9443145 -7.1986513 -4.0522323 2.0691075 -3.9318266 -2.7607203 4.4596562 1.3678383 -4.709272 -0.38089442 2.3810322 4.790409 3.925007 -0.76183665 -4.017388 0.9358158 2.933644 -2.4028537 0.98385787 -3.6546457 -1.9952896 0.34758884 -5.053813 1.4681934 -5.694166 -3.4706888 -0.94851893 0.44243115 2.6137848 3.609147 1.9294212 -3.4406974 -0.08659098 7.1372147 6.8101835 -4.744366 2.0101893 3.9814694 -3.0772066 -3.19929 -8.476408 -5.4766393 -5.481779 5.4175572 2.5809188 -2.8631384 -0.20004505 -0.06385386 3.2298422 1.0348934 1.567791 -0.08195199 6.455803 -2.8735054 2.400312 -3.0057049 2.1061442 1.4849292 -0.21911822 2.012998	Chlormezanone is a 1,3-thiazine that is 1,3-thiazinan-4-one S,S-dioxide in which a hydrogen at position 2 is substituted by a 4-chlorophenyl group and the hydrogen attached to the nitrogen is substituted by methyl. A non-benzodiazepine muscle relaxant, it was used in the management of anxiety and in the treatment of muscle spasms until being discontinued worldwide by its manufacturer in 1996, due to rare but serious cutaneous reactions. It has a role as an anxiolytic drug, a muscle relaxant and an antipsychotic agent. It is a 1,3-thiazine, a lactam, a sulfone and a member of monochlorobenzenes.
45480593	-2.3271275 9.6331835 5.842348 -0.016983446 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.138479 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.5018766 17.737724 0.6898061 -5.2229047 11.170491 -4.5837936 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.9962612 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348856 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058991 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.358305 11.021786 -0.6258317 -16.698606 -0.21127224 12.198044 5.784292 0.05041629 3.8765004 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976499 18.285799 26.465324 6.083322 7.5749354 -4.065649 17.140242 16.221907 -10.916312 0.7550254 5.9930053 4.4381948 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.432088 12.275757 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.7760358 -9.642932 -0.6868724 7.0062685 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962124 14.1577635 13.696691 -2.9476354 -0.7403699 -13.8894005 2.8463154 -12.124667 -0.41905326 1.3232124 -5.3204403 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199406 -1.0915827 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309734 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394156 3.0199468 4.5219154 3.552534 -3.9329987 0.7862262 14.385743 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.5699904 3.8585746 3.9902978 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430035 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.2677956 0.45074916 19.158459 18.623842 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264684 -0.6336343 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Alpha-D-Galp-(1->4)-alpha-D-Galp-(1->4)-beta-D-Glcp is a trisaccharide consisting of two alpha-D-galactose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->4) linkages.
70680326	8.152377 19.619726 6.47628 -11.159582 6.322115 -26.327398 -4.0736446 18.48372 3.8434875 14.021899 17.829277 -18.151804 -1.8977958 5.6424465 4.2138667 -12.4819565 3.7843752 0.09426391 -33.306496 11.443581 -24.253193 -20.685064 -19.312431 -21.856625 -17.43091 10.620509 5.112584 21.256994 -10.637775 -17.570084 -1.017298 -5.4858036 1.4001907 17.872 21.239285 10.951862 1.41069 24.291395 -2.2502944 9.362935 -14.581311 -4.138214 -3.8731468 -9.189596 -22.34389 0.78634566 7.532737 0.68230957 -4.3185563 10.603979 25.372578 -0.017806984 15.757069 12.914633 20.420914 -8.166367 4.3253527 -3.271896 -8.850448 -13.052567 4.3455033 -16.750242 9.98252 17.839104 -1.6064461 -0.1855486 8.57887 2.451369 6.503849 0.8181156 0.6652594 8.627771 -22.316284 8.925802 -3.558114 1.367945 -20.296663 9.132724 7.139282 7.9302344 -11.413349 -11.897153 -2.4000127 10.259428 4.4021273 -3.613963 13.527445 10.141148 20.82061 -10.706688 -4.3338633 2.257374 8.290137 3.174518 -8.2400875 1.1199714 15.365756 -1.6671977 6.167205 6.7215605 11.649409 9.836513 -12.533607 -2.2455177 -6.7997093 -1.9427068 0.11697431 -2.3931496 9.175428 25.515022 -20.282131 -3.6339083 -16.498724 -2.2467642 15.548759 -0.058445126 -2.1076646 1.8764714 15.27317 17.495636 23.699438 -1.1229582 -27.344746 -0.7547314 12.039566 -29.348562 31.93336 20.86786 -1.4148549 22.084867 19.09065 -3.922052 -19.693283 20.25723 26.347244 0.60635823 9.317449 1.3800379 33.091614 14.651185 -3.8478389 -6.0094633 3.0821989 19.435244 30.611423 -29.497423 -6.4258757 29.765873 -24.753866 2.992045 15.483668 0.97501934 -25.61247 2.9181025 -7.1791706 5.3006124 19.636295 23.913376 27.907017 -11.119477 -17.629194 4.0176973 -21.956404 -15.086419 11.39009 -12.249105 28.653168 15.59935 -20.673805 1.5560014 7.5907545 16.298363 10.555639 -6.1953964 0.10068679 -8.701281 28.667408 13.213963 -5.585376 -13.448115 4.0125384 -0.21653923 -9.389512 -2.2492034 14.877957 2.9185424 -5.2113156 -1.2021289 5.20803 5.137902 16.43786 18.61578 1.0485858 -4.1996207 -8.66907 3.8573267 3.552349 0.52940404 -0.7569207 -1.456878 -13.445074 -11.148481 12.710771 19.723228 2.9052088 0.054253787 4.1063957 -2.1365464 13.626986 13.833968 1.094227 1.0840855 1.0533594 -0.6360699 -0.93741703 10.318147 -7.8835254 6.0316243 16.476004 -1.1781071 -3.8244193 -4.918526 -11.893109 8.843018 -24.583849 -9.088797 -5.44333 1.1917185 -3.3260865 1.6284024 -0.8820057 14.405174 -9.682656 -9.428134 3.3457148 1.582304 22.89213 -5.024684 -3.6329856 -3.9881334 6.6926627 -0.10952926 -0.19259927 -8.09163 14.467279 -0.17775545 3.846064 -6.707061 -5.6259284 1.1866144 17.169647 7.539471 4.885909 0.7605908 -3.0267851 6.7354426 7.698138 -21.182716 -7.1005726 -5.7038207 0.14538686 -11.401942 -2.647474 -4.3671455 9.567539 -2.9139686 5.6727505 1.3883554 12.519489 -8.334846 -2.408516 4.1024446 15.439863 1.7941209 23.177147 8.631006 -1.6277307 -14.228538 2.2017097 1.2471377 -1.3109815 -6.563364 -10.224803 -0.63771796 17.175446 -6.955563 0.024083626 -7.769466 10.784393 -3.1619055 21.718176 2.2746887 16.822828 -7.7589145 4.549126 -21.12206 -0.6513857 8.779515 7.6681356 10.688449	3-oxoisopentadecanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisopentadecanoyl-CoA. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoisopentadecanoyl-CoA.
38363100	-3.3054967 2.9356992 -2.2886448 -1.8677951 -0.2627908 -8.280939 -5.2923164 -0.8630808 -0.3401317 3.1238115 6.806761 -6.6145825 0.09549933 12.948353 7.753978 3.1995718 6.391249 0.21479768 -12.029449 6.1436586 -3.8109198 -6.6353955 0.10143271 -5.6058555 0.64472103 1.466368 -1.3366017 10.306884 -1.5144769 -1.8614663 1.9740175 -1.8463049 3.6155677 5.0114055 2.7558806 1.5137067 -0.11903631 3.3969603 -1.810387 -2.9105113 -3.4538734 3.4759576 0.80731076 -6.981088 3.4456768 -6.8726015 6.9564962 -4.6301174 2.4752183 8.559904 5.7313867 -2.48414 4.4810953 1.2582752 0.6288177 3.73755 -7.283711 -0.54050267 -2.9989004 -0.97093755 -3.4894485 -1.7248216 -3.6148183 4.7259116 -0.2665029 -3.914509 1.4583946 3.5313478 -0.84272236 2.2695632 1.8614873 1.6465579 -2.3036346 0.97671753 -0.7803188 -5.557264 -8.829214 9.782653 7.880263 6.570185 -0.101931185 -2.6240199 -0.38924366 0.45967224 1.8370258 -3.511528 -0.45054588 -5.8941755 11.490768 -4.1222587 -1.9328693 -5.352306 -0.8483456 0.6884115 0.77879447 2.7925484 1.2732171 2.1932306 -3.2495022 -1.5443721 2.9740524 -9.370415 -8.084519 -1.2279466 6.828712 2.7373302 -2.5208902 -6.5010123 1.3256336 0.48623556 -4.870927 -2.0042155 -2.0289478 -1.8635597 8.981251 -6.342135 2.4215362 -0.35612646 2.7571995 5.370358 3.7927659 1.7009139 -4.17194 -1.2367147 9.4718485 -9.703051 7.7191634 5.0131 -6.45167 3.6750348 1.975695 1.7259332 -9.431733 0.60180336 11.465523 6.460197 -1.104339 -2.2344115 4.808533 8.357604 -4.7695937 -1.1607496 -1.9333812 3.2809608 7.6449146 -6.761546 -2.772392 1.3133954 -7.8257294 3.0869124 6.3576756 -2.9326887 -13.83837 3.753157 -3.0144866 2.2708519 7.757818 0.4462552 0.6025615 -8.670378 -4.9965444 1.0949483 -1.3646958 -2.6218119 5.7409024 -2.4405575 10.60827 5.7760434 -3.9924352 -4.6415014 0.055877164 3.4079463 5.0334406 -0.3988227 0.5081889 -2.5309281 2.1403034 3.6364744 -4.2761717 3.5613906 2.6705847 -1.2671947 -9.352248 -3.9898138 4.0296474 -4.664482 -5.601232 1.882836 -0.4762084 2.6273823 4.081419 -0.60959435 2.184291 0.38114652 -4.8640504 -0.3308611 4.4023876 -3.197773 -0.15443699 0.016363382 4.800712 -6.715332 4.2299557 4.7406783 0.78433377 -0.27484825 -2.719676 -1.3639722 4.1195016 2.5078914 -1.3015159 4.5894685 0.18952827 -2.9153574 2.6919315 2.2769356 -0.13455118 3.779027 -0.99227273 -4.153444 4.021231 -8.1553545 -3.8341203 -0.52355283 -5.984128 -4.0144444 3.3759701 -1.4286278 0.28115657 -4.0499487 5.385486 8.109307 2.5909429 -2.3904684 -3.668843 1.0260172 -2.6875117 1.43399 -2.1429384 -3.9613745 -0.73875487 -5.209391 -4.480183 0.39146256 1.1650926 -1.4125807 2.4551976 -0.3322457 -0.54746455 -1.2900614 1.7220231 6.9750977 2.0297768 3.3418841 -2.0351117 0.12174806 2.9976377 -7.075907 0.09546907 -2.3308308 -3.2663975 -3.8846517 -6.0195704 1.6911304 -8.758173 -0.12971331 -0.23169301 0.6257438 1.6660101 4.331392 2.4368844 -4.741911 -0.052438937 9.022325 7.504611 -3.9026878 3.571672 4.5160418 1.617357 -0.5571442 -11.003971 -6.2917914 -5.0559115 6.3834805 5.554585 -7.0605226 1.6614583 -1.376013 8.392774 1.9941689 -0.8436345 -0.7599036 8.001527 -1.5462778 0.8073286 -6.1617637 2.1651073 -4.7216845 1.9120182 5.1398067	(+)-(7'S,8S,8'S)-3',4,4'-trihydroxy-5-methoxy-2,7'-cyclolignan is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a hydroxy group at position 7, a methoxy group at position 6 and a 3,4-dihydroxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of catechols and a member of guaiacols.
8419	-2.7463684 2.2342854 -0.51476383 -0.3107023 -0.45704037 -3.878288 -4.036148 -0.79177016 -2.145023 1.4461057 6.2629824 -4.908779 1.6773614 7.7346063 3.5102944 -0.78302175 2.566045 0.66783464 -6.543872 4.271845 -0.9399438 -0.77882874 1.3950233 -3.2228937 -1.906161 -0.8905916 -0.7538738 6.198731 -0.9441328 -1.1832075 1.7635119 -1.2309451 2.2277374 2.5031078 1.5542948 3.5297751 1.1260613 1.2358999 0.5484913 -0.62723297 -0.11580753 1.7093529 -0.7871031 -3.5963829 1.7338983 -3.392498 4.486839 -3.8974316 1.1025312 1.4134865 3.926343 -1.6422035 1.918342 1.5739795 -0.24441433 0.6733375 -2.5752828 -2.1160295 -2.2467952 -0.7338684 -2.3038785 -0.18908793 -2.2423406 3.0263646 -0.09559094 -1.1081942 0.5121042 0.07047879 1.1727836 -0.1143163 1.0714368 0.29263684 -0.33667052 1.4706324 -1.238772 -0.7060964 -4.7755547 5.6178865 4.0733523 5.00129 -0.28264955 -2.9036984 -0.0023492575 -0.23520753 0.4541052 -1.3493207 -2.5289562 -3.072031 5.375555 -1.6563661 -2.155922 -2.136632 1.7162992 0.19799769 1.6541044 0.8068118 1.6383647 -0.16312118 -1.1833987 -0.70108724 -0.05342295 -3.7572458 -2.9795763 -2.0602624 0.37801242 2.0297441 0.33172157 -5.2615404 2.291266 0.9279157 -2.2484584 -1.7558167 -3.7413597 -1.4358121 3.2579618 -0.90600437 1.5469674 1.3199053 0.398858 1.6465647 2.559968 0.013409611 -0.90405416 -0.3129971 4.1177564 -5.7613506 3.7720604 2.2982483 -2.492397 0.6089012 1.4605951 0.4940185 -4.680082 0.51117945 3.3236957 2.5487034 -0.42566913 -1.9053826 1.7149149 3.9153903 -1.8056252 -0.07582007 -1.7422976 1.0818195 4.5540648 -4.4691243 -1.0808353 0.6183943 -2.2435622 1.2389567 3.9180405 -1.5830027 -7.0944653 1.5251527 -0.50111353 2.4045522 2.2706897 -0.79473805 2.1053038 -3.9182832 -3.3519294 0.8347374 -0.8420155 -0.8769267 5.654894 -1.3098549 3.7044759 3.9578774 -1.9589667 -1.7680843 1.355306 1.6160157 2.514933 -0.84211284 1.8444854 -1.3354343 2.2682254 1.2074717 -2.864216 -0.38281056 2.7547226 -0.41617215 -3.09266 -2.122013 2.1670346 -1.8648279 -3.8919995 0.9383383 0.15730274 0.33552867 1.3410947 -1.479268 1.768532 -0.5861718 -1.5326992 0.4612643 1.844703 -2.3725328 0.83693135 0.15318117 1.3663431 -2.1820798 1.7720467 1.6513252 1.1425848 0.94355863 -1.0687047 -0.05566579 3.343654 2.0155299 -1.5093727 2.6706822 1.1533915 -1.4222218 2.0282047 -0.47315812 0.1883204 2.2467322 0.5768069 -1.3863235 2.4597816 -3.1174235 -3.8569255 0.1762006 -2.7384384 -0.34925717 3.415586 -0.9539638 -0.31792602 -1.813872 1.297885 5.5135994 0.100821376 -2.0592005 -0.48447815 0.2262648 -1.9960753 -0.38131523 -0.8045217 -0.5789459 -0.48241964 -1.6987191 -0.16810596 -0.8783363 0.32800803 -0.11643888 0.72029406 0.29142135 -1.9142289 1.5031955 -0.6899572 2.4728377 3.782566 -0.20805338 -1.819181 -1.1204364 0.70129466 -2.574265 0.607646 -2.2183375 -1.4086355 -3.2504838 -2.960842 1.041295 -3.2876558 0.28684905 -0.9425345 0.89543694 0.063052855 2.4858503 0.6907569 -2.7800622 0.9498027 3.4438498 4.2671175 -1.9219584 2.8602595 3.6326013 2.3371804 -0.24850425 -6.1481395 -2.8577046 -5.0889797 4.3431406 3.439677 -1.8576165 3.3901646 -0.31393966 2.6900132 -0.09214577 0.11649365 1.1678823 4.192907 -1.6467282 1.4801716 -1.0758026 -1.0753361 -0.55545616 1.0650876 3.5100827	Veratraldehyde is a dimethoxybenzene that is benzaldehyde substituted by methoxy groups at positions 3 and 4. It is found in peppermint, ginger, raspberry, and other fruits. It has a role as an antifungal agent. It is a member of benzaldehydes and a dimethoxybenzene.
6857639	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Helium-3 atom is the stable isotope of helium with relative atomic mass 3.016029. The least abundant (0.000137 atom percent) isotope of naturally occurring helium. It contains a helion.
11466031	-1.1212611 3.7805474 -5.2886243 -6.826301 -4.298789 -8.513085 -5.657581 3.163798 -1.2104056 6.196365 11.249474 -9.983728 5.107515 14.606963 9.55885 -2.8253624 9.970068 -0.55922896 -18.72515 -0.76542497 -0.9191358 -11.206553 -2.6930134 -10.82867 -0.5754192 -2.5365114 3.7589583 19.800581 -4.7117414 -3.2806454 -0.9014216 -1.6937633 6.3803496 4.351773 6.434017 5.746666 1.2625363 3.8885028 0.6166571 -5.039728 3.3148675 -0.33642244 -0.07576983 -12.643358 -1.4479764 -2.2638671 8.139971 -4.4551516 2.8352494 11.1671505 9.096053 -3.4763665 9.178154 10.471572 2.480951 3.1165605 -10.483191 -5.318929 -4.2278647 -6.411933 1.143048 -5.5877132 -2.401022 9.008394 -4.6027536 -0.43878114 4.9182267 1.8240602 2.7514856 5.5770903 7.7067842 0.44085324 -7.271198 0.8169484 -2.2798014 -4.3483043 -11.747678 11.796351 12.015841 2.598749 -2.9180517 -4.3774295 -2.931769 2.018094 2.8025625 -1.8689368 -1.2227178 -7.2484903 12.4363985 -4.050266 -2.077505 -3.463154 4.7092366 0.5108553 1.1052004 3.1332612 5.4521275 1.5855575 -3.0008001 -2.3937314 3.9177303 -11.544377 -14.239908 -4.7188735 4.0182295 4.937787 -2.1525319 -3.692835 5.1850214 -1.3102944 -5.6150713 -0.61409116 -8.532326 -2.6818106 5.098431 -8.617933 -1.5299969 -0.39825156 6.2300334 15.611275 9.145227 1.7196636 2.4330719 -0.015363097 9.2513075 -15.448842 10.592609 8.704421 -6.6032968 8.441265 5.701584 0.6105708 -15.696548 3.9424365 17.815582 5.2252107 -2.208636 0.46434075 16.157772 15.85233 -9.22812 -3.1995597 -3.584475 10.532293 10.802936 -20.719946 -3.901687 0.29284886 -16.180223 2.84746 3.2727432 -2.865829 -25.115313 7.733013 0.22687103 0.2122771 10.653647 8.341783 7.035482 -11.991291 -12.526044 4.2960224 -1.5998898 -10.275664 7.753459 -3.9082131 10.726812 10.980988 -6.748764 -5.3420186 0.021831408 9.849661 6.203086 0.23091152 -4.0493407 -2.79763 10.042354 8.624995 -5.9255657 2.2442722 3.5722427 -2.4180102 -15.385274 -5.7771406 8.931504 -2.3030443 -8.346701 2.8714712 0.6926564 2.8539944 3.3338137 7.30411 4.7395964 -0.30800226 -5.340497 1.3010991 9.483181 -3.401191 0.24104679 2.4118376 3.6824589 -8.866862 5.7785115 6.910514 -1.726343 -1.6746074 0.6766397 -6.560475 5.9742117 0.8372566 -5.6303267 8.307067 0.38251963 -9.106587 6.1302075 0.3736279 3.326083 2.289661 3.0213776 -3.9291434 3.298129 -1.6175045 -8.709012 3.791933 -12.057633 1.1778467 3.1055634 -1.6511784 1.6463605 -2.9890342 6.321819 7.55445 1.4350648 -5.1039014 -1.5787338 0.5924792 -1.9191896 -3.4352746 -3.0373194 -9.795336 -0.23463923 -4.2381964 -6.287176 -2.9848506 0.6540882 1.4096189 2.5326076 0.59908956 -3.0264382 4.930197 3.1904166 7.6345677 2.305251 2.6681397 -2.7765675 -4.2283373 6.1111293 -10.492722 -0.43463328 -5.75924 -2.2859015 -13.3577585 -8.429725 3.2684822 -9.606851 6.622754 3.7663252 4.9550343 4.053823 3.846798 1.515624 -5.0260763 2.713609 15.28548 7.5238686 0.71809447 4.3104496 7.714149 4.8394985 -0.91733944 -19.880552 1.4202795 -10.724562 5.05999 10.327376 -9.021303 0.98271084 -0.47042528 16.202194 6.477997 5.429788 2.7540781 11.46553 1.2470226 0.4280783 -10.019277 5.248193 -1.1315457 4.01452 5.4768815	Schizolaenone B is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 4' and 5', a geranyl group at position 3' and a prenyl group at position 6. Isolated from Schizolaena hystrix, it exhibits cytotoxicity against ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.
44602453	-2.0704458 9.644286 4.273588 -5.6365914 0.23701984 -17.122305 -2.7728193 2.9943414 2.3229213 3.145401 4.0977592 -9.243773 -5.933722 2.7149286 0.0007148683 -1.6778427 0.4938082 -3.8696914 -21.690836 8.338001 -9.505548 -11.986861 -6.9450383 -10.517538 -6.964407 6.233711 3.5051131 6.9847493 -1.9525988 -8.283754 2.550409 -5.433151 -0.18398292 8.88978 12.688054 4.9196587 -5.672001 11.831319 -1.9640967 5.8389754 -8.759872 -2.7278812 -3.7054508 -0.7869127 -7.6218677 0.576861 -1.4078032 7.040937 -2.4285948 15.950254 7.885706 1.5340916 6.6045156 2.4244273 10.224052 -2.3109767 3.1911597 6.41177 -1.7919344 -4.8738317 -0.50946486 -9.025268 6.687358 8.459582 -2.8223875 0.10486463 5.196822 2.5343618 -2.381413 -3.0768135 0.9827659 6.616715 -7.783713 4.303701 -3.3284092 -2.7606282 -9.726377 7.413822 0.47207642 5.219183 -10.048712 -6.8259497 -2.9749615 5.7886534 5.4514885 -4.69453 7.3273797 5.783216 12.700309 -2.7954464 -0.8562825 -1.3947637 -0.20157854 3.159152 0.5930885 0.13261816 3.268407 2.475869 -0.980942 2.8462045 8.772019 2.7054334 -9.327938 -3.6592858 2.893357 -0.27155462 -2.4637265 5.977723 1.6409082 5.460863 -7.215599 -0.2649888 -2.8878229 -1.8039798 10.261089 -6.7829723 -4.544523 5.601096 7.0646105 8.965929 9.343042 4.0803413 -13.0956955 -1.4499718 3.614545 -15.079521 12.700418 12.015695 -7.519639 6.9752326 6.932658 1.7684033 -8.524886 10.968239 16.179089 -0.8910169 1.3595386 -1.4571736 18.026615 5.621122 -7.851357 -0.74553967 3.401995 7.035279 18.732649 -13.087979 -6.32976 13.850088 -11.072043 2.033849 7.47987 2.4100254 -9.606864 4.894928 -1.0949004 5.761966 14.774033 10.213482 16.54502 -4.6133513 -13.862179 0.5752888 -6.816527 -6.204375 6.8241205 -1.7391076 21.118309 5.363757 -5.953769 4.130345 2.957431 10.869068 4.9121823 -3.25457 -3.7077227 0.16996562 16.383005 12.421325 -9.680101 -11.448772 -4.2908697 -0.45596948 -9.615496 2.4333081 5.779033 0.7383637 2.4720879 -4.379048 6.251492 4.2827377 7.604837 9.661621 0.6087417 0.7835918 -0.40268946 6.0620317 2.8028607 4.6769896 2.4957912 -0.7450475 -2.0053585 -0.21513194 6.55714 8.806998 5.4910803 -3.6765795 -1.8911204 1.6389301 2.173953 4.6984367 3.8457859 -2.0388997 -2.7047698 -3.371094 -3.2409792 6.421635 -6.4846654 0.62730426 7.3399134 -5.253278 -2.2241735 1.9844354 -0.9608937 8.586486 -11.055306 -4.6872263 -8.26923 3.7866151 -2.651711 7.258638 0.3867808 3.4559908 -3.4636745 0.25290757 1.4507573 -1.6706204 10.236979 0.6000689 -9.145823 -3.1777644 -1.5210004 -1.8402404 1.5461133 -2.341546 10.744733 2.3535225 -1.2892066 -5.355249 -3.7665908 3.3481877 7.894808 3.0666745 -3.1074202 6.380482 3.1015418 1.4772863 3.9354794 -11.566608 -4.386124 3.0181365 -1.0614071 -7.336232 1.1962032 -2.0665712 3.8620887 -1.314867 7.474731 1.6039746 10.469569 -5.1128073 -0.4715624 -0.23000261 -1.8373418 0.6050629 13.725237 13.454776 -2.6611133 -7.6463614 4.265815 2.084034 -1.4708561 -2.4085824 -0.07656668 0.40845516 13.643706 -3.740457 -3.9271088 0.04063675 10.204299 3.536509 7.948869 -3.3318098 14.239348 -5.803218 1.7781967 -14.376831 -1.1729438 -0.7186662 7.783724 5.4565625	N(6)-lactobionoylhexane-1,6-diamine is a primary amide formed between lactobionic acid and hexane-1,6-diamine. It is a monocarboxylic acid amide and a glycosylglucose derivative. It derives from a lactobionic acid.
129626673	2.577289 16.215536 1.32666 -0.8515362 1.6381023 -20.604698 -2.568429 7.2125287 6.804368 5.9872866 8.031312 -10.880882 -4.3801284 9.141471 1.2508214 -2.6661632 3.873802 -0.9460237 -23.149525 10.562355 -9.234821 -11.514638 -10.819675 -6.0292463 -10.049826 2.8827333 -0.6748882 9.428747 -3.3668551 -9.673544 -0.45893496 -0.74403405 1.5886009 8.101815 13.811577 4.1582603 0.18110009 8.383925 -1.0463369 -1.6580813 -7.685987 4.843894 -2.8963583 -4.7322216 -10.150652 1.3626735 3.6127176 2.7446556 -1.6344166 7.552196 12.408449 -1.0805628 5.5226917 4.994403 10.661754 -2.6480649 -1.9918895 -0.3561389 -7.0737076 -6.08136 2.649463 -7.446877 6.6914415 9.0746565 -5.6608915 0.13705887 4.279698 2.7052784 2.8033721 0.42023432 3.1275702 6.875205 -11.864495 5.3584485 -1.7290881 0.01276499 -12.191044 9.672446 1.9257237 4.852518 -4.98597 -8.948695 -0.676905 2.8999116 -0.2711113 -3.202465 10.930364 6.2970524 10.638606 -5.8501463 -2.1791482 -5.3516088 3.7371333 1.8918542 -3.5147784 2.1665473 8.754703 -1.8585356 1.1803033 -0.5624185 7.0160418 3.4195592 -12.361912 -3.857173 2.8603182 -2.7903864 1.3291655 1.5156595 2.5885737 10.252031 -7.9027076 -4.3566966 -4.609749 -1.8259622 14.006415 -3.3781822 -3.3387098 0.9226763 9.646054 7.0088553 9.753815 0.37568033 -18.423714 -0.88431275 6.6261783 -11.899495 17.537815 12.709248 -4.3476877 11.553161 5.3772254 4.900214 -12.820786 11.202344 20.962542 0.39465803 6.9908924 1.5132598 16.182636 9.58907 -1.4242 -2.4983406 1.2581302 7.3613973 20.390528 -10.253488 -4.09735 17.243801 -11.448945 3.3782122 11.356208 1.4337232 -17.59279 0.23127173 -1.3434639 7.339337 15.663875 12.826803 13.900773 -7.290764 -9.937973 -0.8577067 -14.152497 -4.9816036 4.034849 -6.8486743 25.07474 4.6291075 -8.221692 -0.31620684 5.693967 6.8636837 9.938415 -5.346584 -2.2624753 -2.1871932 16.629608 7.5858636 1.680603 -0.40481746 -4.6764765 -0.89378107 -7.9603987 -1.1372977 7.230991 -1.319665 2.5818894 -4.2970085 3.6341043 -3.023906 9.780627 6.5379434 3.5724187 -1.4058881 -2.4933286 7.5444946 4.015459 -1.9444618 -4.620282 -1.4535025 -4.994794 -4.731805 7.4110174 9.814743 8.141261 2.6704066 -0.050836563 -2.890128 6.8404346 7.9031034 4.788606 0.88119376 -2.591189 3.9214587 -2.2636876 7.350541 -2.044403 5.7707357 8.999904 -4.629226 -3.8858478 -9.484004 -3.4351344 5.4966865 -9.734693 -7.2045627 -6.9262705 -0.18335488 0.52736324 -0.4550228 2.8939528 7.385617 -1.5462489 1.5609967 -2.397715 -2.6133318 10.264975 -1.9353262 -6.330566 -6.0305557 1.6570544 -3.9576368 -3.0218127 -2.5359418 8.849977 -1.818378 -1.3315728 -5.0181403 -0.7939579 0.21868123 7.9248595 5.324741 1.7517095 3.7388628 2.5556154 6.9825063 -0.37588856 -13.290485 -5.0239043 1.3592943 -2.3364282 -5.067966 -1.3670769 0.18039572 3.666853 -3.3586063 4.794554 1.4341654 4.1704845 -3.9262083 1.2476261 4.5029645 2.820005 -4.875326 17.190372 12.132273 0.72193074 -11.603351 1.1676358 3.9531586 3.5736213 -6.0961576 -4.060514 0.5002158 8.607944 -8.958163 -1.7869697 -4.9100623 7.1047525 -0.25502807 4.607456 -5.8422146 14.007723 -7.2116017 2.108719 -10.757398 -5.1882286 1.6547166 5.043902 6.4810586	CDP-D-ribulose is a CDP-sugar having D-ribulose as the sugar component with the CDP moiety attached at position 5. It is a CDP-sugar and a secondary alpha-hydroxy ketone. It derives from a D-ribulose. It is a conjugate acid of a CDP-D-ribulose(2-).
9548669	-0.13503844 3.239594 0.9048928 -2.4181654 -3.2904248 -5.338671 -0.36253643 1.2829617 -1.5119737 1.3046695 1.8711724 -3.940103 -0.20830962 -0.96424663 -0.8429003 -1.5901057 -1.0856299 -0.8860025 -4.7087965 2.058831 -3.9207134 -4.947948 -1.4614989 -3.6724434 -2.4760447 1.2907838 2.143183 3.0718145 -1.6055816 -3.749439 -0.55719066 -3.4397192 -0.7970852 2.7586243 2.670395 2.9821105 -1.0892016 2.4964685 -0.85883224 4.9633555 -2.3067038 0.2960052 -0.6000466 -0.49309358 -2.9959447 1.0820174 0.5558742 1.1520835 -1.8615555 2.5035875 4.694616 1.0184175 1.3486512 2.4182105 2.635864 0.60899824 2.4952247 0.70985645 -0.52743036 -1.4097139 0.6726556 -3.3251758 2.0350134 2.270674 -2.2205727 1.158785 3.4024792 1.1017379 -0.24520843 0.25346947 1.5821142 3.7548318 -3.832325 -0.7341176 -1.9638058 -1.0902967 -3.1037476 -0.02361478 0.46504685 1.9896134 -3.2983818 -3.0899975 -0.7706172 1.6930857 2.6016772 -3.3947914 0.5273509 1.9570682 2.5352533 0.34560734 -0.781151 -0.9434576 -0.17784768 2.2661757 -0.56033576 2.8770788 1.111538 -0.18420537 -2.6476467 -0.62518394 2.3681602 -0.897272 -2.3741758 -2.9980102 -0.3158853 -2.367652 -3.1857994 0.9807029 -0.29190445 2.0134494 -0.89613235 -2.658468 -3.4029164 0.38250342 2.048863 -0.24256837 0.20276004 2.1013193 1.64246 2.0988858 0.95080084 0.0163984 -2.6199126 -0.5216848 0.005492002 -1.9395444 4.1622815 4.7613173 -1.4610927 0.55774796 3.2008762 0.7586538 -3.7853715 1.6322412 3.0935555 -0.71134764 -0.7239058 0.08466591 6.451013 -0.03477983 -0.8376634 -0.9896021 -1.5650179 3.3160532 4.4009404 -5.247707 0.16154692 1.8234458 0.33411223 0.34360972 -0.26539654 -0.15771985 -4.716425 0.40151674 1.3307459 0.52110815 3.8442683 2.1249936 3.1249835 -1.3787917 -4.0840573 1.2740694 -0.26066944 -2.9955108 0.69103986 -2.5691586 4.832812 1.3880095 -1.8065715 1.4084811 -0.8018091 3.8100374 1.6651865 0.04198274 -1.0753112 -0.020603511 4.12114 4.841355 -1.424727 -4.946409 1.1130128 -1.1495706 -3.7564209 1.4579597 1.4478501 -0.29240042 -2.4730363 1.4736199 2.1649683 2.3730438 2.9220064 4.03015 1.2667946 -1.4406093 -0.73047584 0.8903084 2.6286097 1.4062898 0.09300435 -1.0729387 -2.3114336 0.41745222 1.4402852 2.6621556 0.4886619 -1.0074565 1.7650275 0.5003879 2.6827316 1.8262539 2.670458 -0.6789971 0.3627264 0.991988 1.3403116 0.8771195 -2.8644288 -0.87206393 2.4176328 -0.27040312 0.10942104 1.6120067 -1.3096082 2.0740561 -4.627717 0.1523219 -0.7639525 2.1237366 -2.7788527 2.1000795 1.0238414 2.402324 -2.307708 -0.9857592 2.997641 -1.4048057 1.8044559 -1.0638304 -2.1147277 -1.4269811 0.5178043 0.56993645 -0.018570878 -1.1058394 3.2808926 -1.4443421 -1.5017375 0.12146586 -2.176915 0.037791014 3.8643196 1.635653 -0.7923094 2.5513148 -0.96201664 -0.24661869 2.3730998 -1.3248404 0.3253949 0.09498453 1.1890669 -3.3605704 -0.26130506 -0.6996081 -0.36067957 1.9142603 1.3868803 0.59664774 2.9241536 -2.5685759 0.56954145 0.38520458 0.06276928 1.6980004 3.6025887 1.03682 0.07480182 -1.8649983 -1.2726719 -0.43370157 -1.7290915 1.6168346 0.38880837 0.37956727 2.902555 -0.35439312 -0.5463624 1.0024613 1.7538158 -0.17868331 4.817461 -0.23746747 2.976283 -3.966786 -1.0746413 -4.2969074 -1.4644314 -0.14619692 2.7036366 1.5885447	2-dehydro-3-deoxy-L-fuconate is a ketoaldonate and a member of fuconates. It derives from a L-fuconate. It is a conjugate base of a 2-dehydro-3-deoxy-L-fuconic acid.
90658466	1.4543253 3.9602711 1.2264559 -7.7655997 0.7569049 -10.231464 -3.129369 4.356884 -4.690898 4.4142923 5.7467976 -8.3879175 0.098058045 -5.8369694 -2.7408204 -6.415715 -4.3755674 -0.760754 -6.4234366 1.528108 -7.7378855 -6.280351 -5.6775494 -6.1700144 -1.3301744 4.4380493 3.0117574 2.4647615 -2.5837915 -7.1312695 -0.9956272 -6.2410107 -1.0581031 4.727784 4.7388654 0.7820982 -3.6005316 4.7342024 2.1853278 8.657002 -5.012111 -4.748571 -1.6408585 0.31813034 -7.461415 1.4304478 -1.4172119 1.8386519 -5.4684863 5.3938403 7.364179 0.7444282 3.103177 3.514359 5.053695 -1.034895 3.1085021 -0.92396724 -3.7831888 -1.3793443 2.441018 -2.5106826 4.1828156 1.8661823 -3.822847 5.333705 4.18121 1.6700065 0.43307066 0.16704316 2.4815485 3.8027353 -7.7282596 -0.8573695 -5.92188 -0.7532062 -3.0070875 -1.949615 -0.9094613 6.903361 -6.7182646 -5.7552752 -5.2395377 5.0129576 3.7494402 -4.1735263 1.2247671 5.6727653 1.3886065 3.8410974 -0.94931275 2.630341 -2.780736 2.3214235 -4.1777644 1.1625123 0.72245014 -2.1282866 -2.9842052 0.896381 4.0817995 1.914653 -4.9661384 -3.3478372 -1.1638404 -3.2206364 0.81778765 -2.1754694 -0.7042211 4.1320515 -4.7895164 -1.6574339 -3.816565 3.2703135 5.8719506 -2.2118096 4.5244536 0.8589951 3.939201 4.353169 6.329439 -2.7489796 -4.418659 -0.9895234 -0.00079387426 -5.988699 8.382956 9.653358 1.1419369 0.57391304 9.167104 -0.45174307 -3.0402555 5.404724 3.1582816 -1.3866639 0.1593843 -0.8080298 11.325019 -2.0210357 -0.33984807 -2.8798559 3.3646631 6.0365934 7.4291296 -6.2720428 0.72812355 5.913824 -4.3858967 0.6103569 1.3961704 2.4956794 -4.4169526 -1.8358473 0.5623605 0.44543847 7.965444 3.4056091 5.49719 -0.45408508 -8.159669 1.2285248 -1.002688 -6.783625 3.4922152 -7.8553934 7.445745 3.2158048 -5.7522984 1.9848074 -1.7028682 4.9817157 1.0065954 0.40775844 1.4029841 -3.6124074 7.7510543 5.494445 -5.4872293 -13.048311 5.971645 0.13432485 -4.092303 0.76859903 3.3243983 0.18812147 -3.8653088 0.5633875 5.524607 6.417829 9.02586 10.18198 -0.7031282 -1.1788992 -7.5608397 2.0451534 1.9583921 3.2237902 2.839702 -1.2935232 -7.002031 -2.7778232 1.9614815 5.5679717 -1.5117006 -3.0722275 4.6695194 4.499469 4.167223 5.787484 -1.680103 0.28606778 0.10089971 -1.7960426 2.435123 1.5769428 -6.080283 -1.4118447 3.361083 0.972891 1.0593495 1.6899233 -3.8824966 2.7869203 -9.021853 0.10895712 -2.6784723 -2.0110488 -7.2766886 5.107833 -2.8114455 2.4664245 -7.4726367 -2.1107264 4.8209963 1.9504881 6.8785768 -1.7884933 1.331565 1.7357408 5.16259 2.3762429 -1.7000772 -1.6923705 1.6598717 -4.146912 -1.0220919 1.9187369 -3.460588 3.3257942 6.776116 1.4124234 -1.4098785 6.640907 -0.9162998 2.7537193 5.398024 -7.1776485 2.716698 -1.8434616 2.7756436 -5.1307693 1.4972867 -1.3124461 4.076437 2.4800372 1.5829922 4.2925177 7.520219 -1.7501236 -4.6583056 1.9056003 5.2261252 4.191829 5.0472 -0.7676381 2.3312063 -0.22912359 -2.4587924 -1.6564382 -1.54218 -2.3776925 -2.6763783 -1.9904765 7.1491256 -0.7491837 0.85307515 -0.017314738 2.0704448 -2.5535634 11.43907 0.01618608 3.0576777 -3.7370183 -1.2831132 -6.946168 0.047782496 0.86690676 6.412976 3.132617	Beta-Asp-Arg zwitterion is a dipeptide zwitterion obtained by transfer of two protons from the carboxy to the amino and guanidino groups of beta-Asp-Arg; major species at pH 7.3. It is a tautomer of a beta-Asp-Arg.
138756175	-5.173706 2.5251791 -1.0355984 -1.5151291 -1.3964893 -8.828228 -8.269276 -0.6337632 0.60117 0.9638574 11.281419 -11.705424 -0.9771515 17.815525 8.246985 -1.1590724 5.332198 -0.98118556 -14.434296 8.474675 -2.9818103 -4.456181 1.7155383 -6.057502 -1.671265 -1.264169 -3.306532 10.595205 -2.4724276 -2.655504 2.5120559 -0.854458 5.876399 5.1357846 1.6484823 5.931875 -1.2436997 2.9922466 2.3578916 -2.4766634 0.5061852 4.246807 -3.9617631 -9.506709 6.291586 -6.921606 8.882922 -7.7698336 3.7051659 5.904601 7.6267104 -3.722458 3.986957 5.8883305 0.15385342 2.0841317 -4.9186363 -5.60987 -5.5986147 -2.5340402 -4.3539124 -2.694613 -5.672652 3.9296587 0.61402065 -3.2483847 2.1586592 1.8608879 0.4568233 4.942269 2.9766338 -2.331822 -1.1590538 2.1544378 -3.1976562 -3.6299407 -9.673754 13.923701 9.353121 9.910593 -0.8690173 -6.8523345 -0.44018567 -0.22178218 2.8589745 -1.097405 -3.8815472 -4.319558 13.333356 -4.431895 -4.0377345 -6.2064805 1.6538266 -1.2524565 4.323525 1.8902583 3.7612538 -0.21543117 -1.3120754 0.40742925 -1.1639875 -9.782837 -7.5616045 -3.6677928 3.6496468 4.0310917 1.8098239 -9.66826 3.6403358 1.9676517 -5.132822 -1.5675151 -6.0551805 -1.1416801 9.060401 -2.8676074 1.2872185 -0.71734905 3.3592293 5.7196636 6.9433594 0.0700614 -3.7664118 -1.5016783 9.170161 -10.23801 7.7348657 5.288201 -7.393118 2.6263106 4.0271235 1.7316952 -9.936954 3.3577394 11.774783 6.8760357 -1.083241 -3.2286377 3.69255 9.850931 -5.1509414 -2.5650606 -5.4715476 4.360972 11.613842 -8.471935 -1.6289712 0.81524307 -4.958357 1.6347756 8.941734 -2.9156086 -16.026648 3.7346275 -3.8851085 4.6514845 7.063941 0.20719667 2.9342456 -9.213959 -6.2851877 0.48911905 -2.63239 -2.9085371 14.418395 -4.972496 10.698703 8.088498 -4.243542 -2.94686 3.9435525 3.440384 6.156194 -3.2131784 2.9928088 -2.1903002 5.6641555 3.4089985 -4.6489663 1.134542 4.439453 -0.68994206 -7.938163 -4.8517404 3.870573 -3.6172705 -7.9333377 5.6223607 1.0296822 1.098684 2.6132808 -3.0312445 2.1550364 0.28303972 -5.8337436 -1.5502422 3.0841475 -4.5283422 -0.9936575 -1.7296131 2.2825644 -6.217117 2.4799845 3.8803673 0.4639124 0.7145422 -2.8693871 -0.9529472 4.6924314 3.4652376 -4.90199 5.9175014 0.574368 -0.7120573 5.313115 1.6949736 -0.6938827 7.733968 -0.67257166 -2.6981437 4.1420007 -9.907141 -6.7815013 -1.2869668 -6.4847727 -2.2201953 11.308661 -3.9219215 2.486676 -6.409833 3.7595 12.041501 1.5836115 -4.3498163 -3.1121287 -0.42739806 -3.1234903 0.2514255 -0.636433 -1.5712564 0.71392834 -6.2629924 -4.3501463 -1.1375617 1.6209096 -1.8780133 6.14076 -0.49323222 -3.445039 0.73619676 -1.8738939 4.4870996 8.462162 -0.61434925 -4.7070227 -1.192455 1.8599473 -6.136239 2.7636652 -7.7206583 -2.0238087 -6.7927637 -5.4554396 6.5391045 -7.0849457 0.3189417 -3.7711554 1.0859584 -0.7768289 5.5034056 4.6628847 -5.348509 1.5816134 10.971033 12.6076355 -2.3927805 6.407354 5.618728 4.3536196 -1.6868172 -12.022776 -7.902292 -9.913144 9.044866 7.4506903 -5.262693 5.9810753 0.1810236 7.457595 0.6516439 0.99919885 2.0405536 10.022232 -4.866537 4.5247116 -4.31514 -0.8795159 -0.7465298 2.3676503 8.275992	5-hydroxy-3,3',4',7-tetramethoxyflavone(1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group of 5-hydroxy-3,3',4',7-tetramethoxyflavone. The major species at pH 7.3. It is a conjugate base of a 5-hydroxy-3,3',4',7-tetramethoxyflavone.
443918	-4.577328 8.893767 1.3406339 -2.2393632 1.6733329 -22.87235 -4.1580677 2.148957 8.23167 3.1183093 5.5081267 -11.536966 -7.4092984 17.6445 10.359985 -1.8157758 8.118003 -5.1998305 -30.104 12.890172 -8.67829 -16.734251 -6.77724 -9.065995 -6.0539846 2.3287742 -1.535638 10.578247 -0.93739706 -7.5274415 0.73344666 -0.8302798 6.574661 9.53753 14.0117445 4.4018126 -2.671717 9.133846 2.2604287 -1.9591174 -10.274002 4.105977 -2.0150285 -5.7097073 0.12636885 -2.6264381 7.828839 -0.0072112116 1.8203698 21.888105 11.170422 -1.4580247 9.300878 3.086224 10.018668 2.655417 -8.851815 2.269636 -5.246744 -0.3458022 -1.0975852 -7.3354564 -2.214463 4.184581 -4.5646954 -0.045902193 3.3688676 4.8865995 -3.1391444 -2.4325092 4.204786 2.4941847 -7.261172 5.33105 -1.6644605 -8.011709 -18.685843 19.250433 6.430762 9.323585 -5.867184 -10.045094 -1.8675306 1.8749639 4.164868 -2.1648142 7.0113435 -1.1763155 14.327666 -7.8339014 -2.94341 -8.906373 -1.2877641 0.82877845 1.373099 -2.9604986 7.4195857 2.77601 -4.0362263 -2.1842165 5.22627 -7.673544 -16.086668 -2.5139945 13.569739 5.435058 -0.49198174 -3.0638437 3.811044 2.197374 -10.024359 2.0985265 0.79448175 -2.6880095 18.822355 -10.911798 -1.4401023 1.8913534 11.10082 11.572325 11.135176 1.9544135 -13.745389 -6.1058316 11.8479595 -21.45058 15.659221 11.74084 -13.990374 7.128544 1.8027824 3.7241852 -15.766232 10.441428 26.430044 9.663685 2.3373406 -7.1416016 12.771891 17.37476 -8.7264595 -1.7498989 0.89049435 6.8972597 26.55616 -10.34022 -7.6310334 11.858101 -15.472716 1.9977461 17.119528 -1.4837695 -19.987324 5.2342668 -4.90702 7.199926 18.158533 6.588847 12.908242 -12.170769 -13.686653 2.0503204 -7.899498 -3.1399672 13.72835 -3.8736036 31.026907 9.506618 -7.906455 -4.4098206 6.7050185 10.029213 11.593852 -4.433574 0.68700147 -0.4295869 12.980193 8.002478 -6.2885895 3.0258963 -4.0974126 -0.6618978 -16.276102 -3.2787306 4.163815 -4.3910723 -3.511298 -2.5566766 0.66806227 -0.7377598 10.602034 2.0701764 2.650152 5.2504845 -5.6444473 3.449945 4.4547358 -0.67377186 -0.5713432 -1.2509468 2.1294594 -9.571595 6.2073083 12.008873 3.261911 -0.29321218 -4.636447 -2.0080311 4.2931566 7.138696 0.45229256 4.7677627 -5.283959 -1.9825315 0.10198787 7.7377915 -2.0018935 5.5624704 1.8999344 -9.117928 0.09076016 -10.854694 -5.766189 3.1728692 -8.138549 -8.103197 0.3759823 -2.517088 6.3096423 -3.5417812 3.5661864 10.806521 6.588587 -1.0900158 -7.1007557 -0.642239 6.5869074 1.3111113 -9.123481 -7.173817 -2.9038277 -9.147478 -7.12728 -0.33100513 8.602791 -0.6352849 5.551355 -6.552743 -4.790295 -0.6389228 3.9623678 9.140958 -0.4534171 5.6522226 1.687813 7.0208426 2.9815576 -15.774881 -4.4837832 -3.7978563 -6.8190994 -7.112725 -4.0674458 5.0075817 -6.478949 -3.5384743 4.3429565 3.044429 6.7128367 4.7258177 3.73205 -2.2804754 -0.37692755 10.413158 20.94459 8.896691 3.4860451 0.007882826 7.4833064 3.8915856 -7.142653 -11.1516485 -3.0012596 7.359252 12.01382 -10.103661 -1.3301358 -5.026536 16.232256 4.8617716 1.8397887 -3.2505724 19.847702 -4.07197 5.972312 -13.656578 0.45286986 -5.9004736 6.6137986 6.7051063	Pelargonidin 3-O-rutinoside betaine is the conjugate base of pelargonidin 3-O-rutinoside; major species at pH 7.3. It is a conjugate base of a pelargonidin 3-O-rutinoside.
37888681	0.8485708 10.973423 -3.1112282 -6.2892156 -0.57800364 -11.463908 -10.652716 4.2378063 -7.511262 3.6293092 7.9582257 -10.5228615 -0.39812446 10.706786 2.018153 -3.9973416 2.3330035 0.4196373 -13.997621 7.300854 -10.066828 -4.788448 -1.331392 -9.936378 -3.2226508 -0.40299696 3.327249 10.934978 -3.2120583 -6.2975636 -1.1192142 -4.0706706 -0.2497143 5.7466125 4.6587253 6.116243 5.0863385 3.4805205 -3.6537576 2.1479876 -2.8837085 1.0423088 2.227178 -3.8218973 -6.6630583 -1.9844973 7.090477 -3.333594 -0.44524416 3.4152458 9.751185 3.2528584 4.4299083 4.0889063 -2.9992583 -1.6237211 0.40787858 -4.8225927 -4.844548 -3.7742815 0.37406173 -4.065175 1.5227048 5.0507874 -1.1419445 2.692761 2.1361399 0.48952532 -0.9755524 0.54010594 1.4761854 4.9310884 -4.5184216 0.09414016 -4.5092483 -0.98329246 -4.809799 8.68641 8.046325 9.599184 0.10369221 -3.723681 1.4370567 1.9961257 -0.36388144 -5.658856 1.1223842 -0.97077256 11.82054 -3.2086647 -3.7779455 -8.1038475 0.6830908 -0.7904535 0.3975033 5.5986896 -1.368646 0.4255673 -8.945095 2.2219884 0.4713438 -4.737091 -6.2565975 -4.916124 1.4410188 1.8613752 -2.7121677 -0.54511976 0.13090137 2.878557 -4.805063 -6.4868813 -8.13088 -4.1431365 6.291812 -4.9670815 1.3367219 5.0006976 2.574641 8.243815 5.485036 -1.7339475 -6.4815984 0.9863429 6.8779817 -8.334017 8.22305 11.395571 -2.8474708 0.69427437 10.450099 -0.5049304 -10.339522 0.87855536 8.537812 0.47901034 -3.2512925 -4.940991 5.343791 3.2471602 -2.8729854 0.38174266 -0.45383012 6.9364758 12.06814 -11.889632 -2.14561 3.102117 -6.6663575 1.7240314 7.53347 -7.4633884 -16.074427 4.842655 -1.8051437 -2.0388312 3.9614081 4.802124 3.5154135 -7.7544293 -3.7808988 1.3792756 -2.4137356 -6.73709 5.716437 -4.40028 12.527499 3.377921 -2.638896 -1.0721298 -3.2601051 3.3310397 7.5000157 -0.78020823 2.4738064 -3.5327742 7.9641275 1.7291186 -7.101776 -5.1391096 10.369426 0.08940268 -7.9116054 -1.6152164 6.703982 0.7978523 -9.822452 3.3846145 1.387292 5.1995606 10.538256 3.1323051 -1.3258941 -5.081833 -3.6377988 -1.3135383 5.3177724 0.57426167 0.11313361 0.10131355 3.361417 -6.712662 1.0365055 2.4127862 2.135439 1.7046084 0.7269914 -4.935623 10.924931 1.9992651 0.97556454 6.8962965 2.5556571 2.1105113 4.791495 1.7439677 -2.8222 0.23304868 -1.39573 -4.5281587 2.0584521 -7.5719576 -6.736349 -2.0593328 -12.590668 1.2925959 3.5544472 -0.5003244 -0.48562217 0.7268825 3.836795 11.064402 2.4289904 -4.7805843 2.1632931 -2.7538257 0.1570876 0.26397783 -1.0651065 -4.1267266 -0.6411866 -4.666305 -2.298715 -1.1996466 4.403472 -0.6930674 0.32435027 1.0100929 -7.685595 2.6740403 5.931032 8.070761 5.064862 1.1758261 -5.2043114 -2.9190297 7.536396 -3.2124004 -0.80755013 -6.3658214 1.4926627 -4.610541 -6.411194 2.9877121 -5.777641 2.6483285 0.89532816 -0.6901113 3.1012754 2.4398005 3.6154585 -2.4621382 0.049024343 7.6425524 13.284085 -1.050401 4.5565352 5.066102 0.41235405 -2.900554 -10.416686 -3.4353697 -4.7888284 9.180576 6.621525 -0.76855356 2.486154 -1.1059144 5.5726647 0.4315133 4.56366 3.6352243 10.345391 -7.5883784 0.5310086 -8.5796795 -0.1685042 3.184982 2.3947225 5.5302405	(3R,5S)-fluvastatin(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (3R,5S)-fluvastatin. It is a conjugate base of a (3R,5S)-fluvastatin. It is an enantiomer of a (3S,5R)-fluvastatin(1-).
56927964	6.579044 6.902113 -0.44328997 -5.2381682 -6.135421 -11.481418 -4.4408116 1.649354 2.1702034 9.399322 6.6021366 -10.458638 -3.131678 10.027913 0.58080107 1.3697054 8.250008 -4.7598 -14.0771055 7.004493 -10.858182 -12.873078 -9.588021 -4.7512164 -11.357959 4.9480224 4.4780207 16.513088 -1.1018333 -9.183194 1.0619373 -0.25057173 -2.6526232 9.516536 15.175607 0.5411694 -3.6428614 6.434073 -7.5917287 2.9096537 -8.644242 -0.48472422 9.054881 -0.800495 -5.0596514 -1.9992826 2.8982975 1.2873894 -2.286666 9.85194 8.300567 -4.5679684 7.81362 -1.282227 6.6912994 5.2333665 1.6836759 7.660735 -2.6164508 -1.7497835 6.867204 -9.91831 -0.7171494 13.917748 -5.5609393 -2.8874693 5.2182846 6.799048 1.5018927 -6.777604 -4.7008276 6.6979475 -10.532443 0.822346 1.7170267 -6.1663327 -7.230069 8.692497 3.3125827 5.3748727 -5.95604 -3.2538748 -2.017709 9.395381 3.3311477 -10.463656 7.489549 -2.2464821 14.105276 -3.9584818 3.9601245 -2.3492043 -3.2662816 2.1434019 -3.9718814 7.111459 0.60967565 2.0155885 -5.6468263 -3.4162881 4.2117352 -7.0677977 -11.145793 -1.2652212 7.749303 3.835596 -10.628522 -4.8944373 -6.6361794 9.628099 -10.696929 0.23556149 5.393974 -0.7024327 9.756585 -8.485463 -0.83338726 1.9838346 8.998661 9.267898 6.3042645 3.282894 -7.7239704 -1.9539367 6.38073 -13.493921 13.680749 8.553385 -8.497505 7.4609256 6.390477 3.3338892 -12.40133 4.8469987 11.378048 0.74636817 6.1565523 3.3005471 12.518139 7.2802663 -8.047935 1.0939755 1.576838 5.9284773 5.8344655 -6.046924 -7.710973 7.8843555 -6.493092 0.9532927 -1.8374528 -1.3260672 -10.898773 2.3679788 5.3406134 -2.9518685 10.457789 6.5742617 9.649715 -4.0222783 -11.770368 1.600408 -7.0520043 -6.601894 -11.695822 -3.632879 13.977832 4.47353 -8.954709 -2.4856243 -1.3390468 8.116135 1.7638865 2.6884172 -4.207101 -3.9865348 4.949633 14.289562 -4.1757517 -2.3927808 -2.3424366 5.8494754 -9.149631 2.295805 5.160656 -0.11971398 -0.65097255 -2.5415936 5.6572533 6.33476 9.240996 10.545333 4.4021864 -7.4649906 2.6545694 4.855251 6.7744966 2.873987 3.0120716 4.382342 3.7924542 3.2307785 7.64592 9.10402 6.069207 3.3165152 3.6116188 -0.88161314 3.9630222 7.069711 2.8459296 -3.1002326 -8.249398 -5.347227 -0.2637507 5.6535325 0.18346915 -3.2014472 0.45022625 -2.3811498 2.9438071 -7.588708 -3.859197 2.9213178 -3.7308857 -8.944756 -7.7692065 2.2166948 -2.006807 8.181865 2.669225 0.53652644 1.6892713 1.2260102 3.4424222 1.8216308 7.7025676 -0.025541231 -2.247367 -9.033459 -6.8801928 -0.6941777 -3.7306602 1.8436198 -1.1203517 0.0643177 -3.160311 3.677461 -3.5536935 -6.521842 6.273058 2.2470105 -4.531498 6.234563 0.8408023 8.309131 6.280376 -6.358142 -1.5818279 5.5626736 -5.2311273 0.14749694 -3.4773715 1.35439 -3.1788473 -1.6796843 3.4650228 -2.6498027 8.251075 -2.5292358 -1.2899187 -2.828968 -3.485963 4.931276 13.2686825 2.2787879 0.6282644 -4.3275304 -1.880103 -6.1232395 -7.59031 -3.5710483 1.6501946 0.8427309 4.363491 -9.490647 -12.963299 -2.9485745 11.730734 4.0276217 4.781301 -2.7778385 17.135023 -3.2142234 -5.937194 -16.479254 0.41839817 -2.4088843 4.6745105 5.8389254	(24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate with S configuration at C-24; major microspecies at pH 7.3. It is a conjugate base of a (24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid.
3008	3.7309494 3.899731 -1.58489 -1.6837106 -2.532039 -3.377254 -7.1126075 -0.34730297 -1.1693141 3.3577886 5.850533 -5.798488 -0.52537835 10.427413 1.9887859 1.4291892 7.4621925 0.9979594 -4.0550494 5.250532 -3.784986 -0.31633008 -5.490301 -2.8013449 -3.2254448 0.4308961 -0.8489204 10.836818 -2.1884813 -2.4251263 2.5640116 0.5126446 1.1722155 4.3142643 4.630989 -0.9263847 1.0816095 2.2314641 -2.1583362 -1.8748106 -3.7627087 2.481074 6.6698785 -2.769941 1.6926181 -3.335519 4.766024 -5.087051 -0.7656537 1.7502035 4.499322 -3.8804765 1.4581287 -0.6310463 -2.0067801 3.8196154 -1.759061 1.8027333 -3.8659067 -0.6962699 2.3113725 -2.9704616 -4.3557134 7.0997996 -0.17548925 -2.013656 -1.6432711 1.3296791 0.69536805 0.33197337 -1.715616 1.5451366 -0.3972475 -0.8539621 2.4650495 -3.1449451 -2.5888188 9.425462 5.5395055 6.3010244 -1.7319182 -2.983839 -1.1972337 5.144971 1.7734549 -5.086115 1.2713659 -4.7222357 11.327647 -5.145271 0.8851512 -3.4591858 -2.7043877 1.4125341 -1.050826 5.5124364 -3.412663 -0.12285532 -3.9678998 0.08778402 -0.8730336 -7.9074693 -6.52772 0.29508856 3.8976161 3.9298 -2.713322 -7.924548 -3.6324742 5.218042 -2.5346014 -0.6664245 1.7530518 -0.75070995 9.056952 -4.812352 1.4934024 0.70382005 3.8689234 4.621639 0.37455267 1.4719179 -2.8077192 0.16117878 7.594784 -7.764624 7.1701236 3.650468 -1.5278754 4.830503 2.349444 1.714843 -9.936302 3.2329977 8.131338 3.1066442 2.409965 1.2580435 2.583102 5.7896485 -3.5817726 -0.0074552596 1.3650774 2.81556 2.305626 -3.0389915 -4.9470825 4.041853 -2.3134637 3.3441732 1.1121147 -1.4666871 -6.401503 1.3046558 0.31875002 -0.7336553 2.8068378 1.3454973 3.3884501 -4.096725 -4.349171 -0.26715577 -7.2100043 -2.787568 -3.1682591 -4.7080703 8.006133 4.0434313 -2.8411927 -3.1823983 -1.5273145 1.2199622 3.3598213 -0.59712833 -0.2230352 -1.275688 -1.5038078 4.597659 -4.7603188 2.6116061 2.5313148 1.9502484 -5.695609 -0.6993612 5.338645 -2.3345726 -1.9005104 1.5672733 -1.9659185 2.9613125 5.700362 0.6511538 3.5301602 -3.0805104 -2.4186354 0.7630339 3.209702 -2.2101355 1.3248785 2.8499837 6.4107466 -2.4907193 3.2047665 2.667233 4.5113297 4.719116 1.712086 -0.7773213 1.1029058 5.1604614 -0.39988646 0.31308278 -1.7580311 -0.994158 3.5811687 1.8001298 1.0424428 -2.48276 -2.262667 0.80698234 6.5302315 -7.7304873 -3.7161317 -3.8168406 -2.0136132 -4.490159 0.46051973 -2.8821905 0.12087038 1.2197254 -0.13787884 2.1988096 3.766632 -1.2373884 0.46255592 3.2662716 -0.7734891 1.5533618 -0.63500065 -3.5548522 -2.7569447 -5.9668202 -5.465954 0.89663327 -4.6121078 -1.3718714 2.1998558 3.3382833 -3.004925 -1.7830412 2.3462634 4.1717916 4.2474766 0.27561596 -2.3133955 3.0675895 3.1746068 -4.78052 1.231037 -3.6543536 -4.740013 0.68637216 -4.976437 1.5481582 -7.299757 -2.883977 -1.9200404 -1.4233277 3.6021686 3.49025 0.9340715 -3.0681405 -2.2686386 8.153349 8.273356 -5.134558 -0.91895497 0.7126706 -4.127303 -4.778636 -9.670736 -5.562896 -6.0565057 3.422061 1.375031 -5.867442 -2.3228123 -1.5490999 5.500113 1.2210497 0.7818074 -0.36900502 9.085119 -0.91662055 -0.60055 -6.7146907 0.23490772 -2.5615401 0.73321486 5.6777444	6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene is an organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a methoxy group at position 6 and a methyl group at position 11. It is an aromatic ether, a morphinane alkaloid, a morphinane-like compound and an organic heterotetracyclic compound.
12039	0.4892792 4.379663 -2.1747594 -0.5961957 -3.2534943 -6.457299 -3.498686 2.0050077 0.90237427 6.1823125 -1.466482 -2.2748413 0.71888787 3.668396 2.786534 -0.74837863 3.4642892 -1.6477346 -6.20115 5.043908 -3.270364 -7.5327635 -3.7356377 -3.9472477 -2.4714587 -0.19877017 1.1293131 4.336199 -0.49575913 -3.8248727 -1.0883125 -1.7670075 0.7287229 3.6566937 4.134921 2.2460637 -0.25922355 4.624085 0.59545386 2.9846091 -2.9908972 3.8880413 3.808773 -1.0912971 -0.3945834 -1.9171804 0.83869326 -1.1738253 -2.542577 4.3247504 6.4646826 -1.852079 4.089805 1.6375113 4.493802 1.1588403 -2.000651 0.3350159 -0.42629513 -0.1368893 3.005825 -4.4013996 -1.7892904 4.137084 -3.5026233 3.1597486 1.321541 2.5491436 0.927124 -0.30059093 2.5548866 4.542241 -4.8446794 -0.7470694 -1.1046039 -3.1952562 -5.379117 2.4805653 1.7877215 4.206327 -2.8604882 -2.6159399 0.61120576 2.080665 2.2366982 -4.039071 0.5919532 0.5875925 3.9272342 -0.43354827 -0.16518937 0.8085315 1.1675353 3.376499 -0.97853124 -0.47335365 1.9282612 -2.367509 -4.0149264 -2.704783 2.017494 -2.922736 -6.3090043 -2.1568441 2.2824342 -1.1539463 -1.422425 -2.486965 -1.1054711 1.2819004 -0.17411813 -0.9968493 -1.7065169 0.442591 2.554046 -2.174618 2.0835533 1.9120358 3.5769324 2.579482 2.2561402 -1.6028154 -2.8442042 -3.0996704 2.2996845 -4.288214 6.181013 3.2748601 -3.4757993 1.9603701 3.989944 3.4371285 -6.261613 3.3945038 7.2253075 3.1004028 0.12938334 -0.10995085 6.285283 3.817953 -1.572357 -0.7933863 -1.7669504 2.2583768 6.9229956 -5.9818654 -1.5354759 1.7932487 -3.6568916 2.4346805 1.903787 -2.5849874 -6.0037494 1.4121363 2.0945473 1.1084385 6.838073 3.3746204 3.85145 -1.4095025 -5.916874 1.0878142 -0.9421036 -1.6853764 0.43646407 -3.376196 7.4984574 2.8495767 -6.3397617 -0.46613705 0.8825946 2.5059626 3.6691773 0.8914764 1.1473913 -0.6528659 4.274146 4.1223774 -0.01696153 0.16805245 3.2701929 -0.12645914 -4.79681 -1.7287049 2.924885 -2.4372125 -6.791048 -0.07403879 1.4400822 1.0976341 4.6973996 2.0459995 1.2509705 0.84139705 -1.8069628 0.18946931 5.148788 0.6398375 1.1613982 1.3262098 -3.5332882 -3.9526594 1.5753396 4.762459 -0.9262266 -0.31565022 4.1298385 -1.9109275 4.038168 4.496099 0.42209107 2.748735 -0.60504293 -2.2415876 2.1961467 0.27724367 -4.161835 -1.3993076 5.192528 -3.631123 -0.39656493 0.81975996 -3.82841 4.020125 -5.1771994 -1.7384716 -2.6900616 3.1864736 -0.21455461 0.41970742 2.617747 4.500575 1.1131631 -2.9051213 0.22784768 0.95922947 3.153657 -1.0985416 -3.63544 -3.4511104 -1.6760722 -0.41926694 -1.9602463 0.19793174 -0.13234109 -3.9528127 -0.7367699 -0.57559335 -3.7475088 -3.4827416 2.765297 2.8436944 -2.1567786 1.7382439 1.9496853 1.6026539 3.3864868 -4.7193756 1.5026675 0.6411839 -3.3828788 -2.351592 -2.027832 -3.3135765 -4.4434366 -1.3881892 2.3983812 -0.7252954 0.27043146 -0.36238703 -0.9403322 1.8489543 0.4275592 3.1960638 3.250063 -1.7885144 -0.039866075 0.29098412 0.27671117 -0.3429203 -4.076641 -0.67405504 0.63966 1.3234327 1.4503458 -4.3125978 -1.0079179 -0.59503686 0.7948826 1.6077067 1.9232343 -2.4875038 5.6695614 -0.2687065 -1.0419648 -5.6469636 2.9393003 -2.0747604 2.2608132 4.538094	Chorismic acid is the (3R,4R)-stereoisomer of 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a plant metabolite. It is a conjugate acid of a chorismate(2-).
71581006	2.6856668 12.550276 -2.2304623 -22.474186 -8.760385 -17.520565 -6.252099 13.961325 -2.8923497 22.376234 19.175762 -14.806634 11.847325 9.662077 11.307436 -20.252666 12.828176 -1.0367546 -40.457405 -9.247454 -3.7539804 -21.947687 -17.199013 -25.644651 -15.5075865 -1.0969322 8.724089 43.600925 -13.459028 -20.357517 -3.9824426 -2.5456843 7.304954 10.405298 32.5509 12.916147 -2.3053873 18.293627 1.3865426 0.80119175 7.4827313 -6.359682 -1.2209017 -19.649302 -23.9313 9.930188 1.3369126 7.304481 -4.9562464 18.70041 25.441492 -11.36599 27.225079 23.428621 23.167133 -10.11285 -9.389503 -3.5862517 -7.2070413 -19.122341 16.315 -19.720654 4.374147 29.635994 -12.67539 10.561101 10.82851 -8.349472 22.132057 -4.66743 13.466187 13.736573 -35.99655 8.172266 -8.606778 0.13461071 -26.523037 10.920171 10.641977 -10.914053 -20.707056 -4.606555 -10.90227 10.912665 6.573877 -1.0570183 10.38302 -2.5593822 22.133747 -7.397582 -4.1546817 10.256749 24.358751 5.3340144 -4.5491996 -1.8067116 22.099197 0.7509451 11.916011 -4.7214828 14.92264 0.55449176 -25.197355 -11.644351 -10.875109 11.609494 -3.1736588 -5.774269 17.005762 17.44708 -15.796605 7.646771 -27.538929 -4.1086206 1.2144927 -12.04049 -13.831791 9.634867 19.97529 33.182076 29.46235 4.6626024 12.544865 9.62689 8.83295 -48.89728 31.978113 29.112919 -8.681241 28.526354 16.360037 -2.7266858 -30.717997 23.586794 33.219536 -4.526465 2.6321762 7.158981 55.264996 29.151466 -19.92068 -0.48789304 -3.085852 21.008898 27.227133 -63.0206 -8.515862 20.37737 -41.998264 5.8909283 -8.945837 1.9446142 -44.663197 16.883972 11.2421 -2.3073845 24.189863 37.672142 50.230824 -18.029154 -44.878395 11.406336 -14.108402 -24.010157 11.824603 -5.72508 16.91178 29.644264 -26.48159 7.319599 16.171156 33.033924 0.9833017 7.890792 -17.392124 -10.224239 39.447754 29.145868 -12.857626 -17.201658 -4.3567734 2.9723282 -23.843624 -2.4484086 21.727262 6.544941 -10.231138 -1.4546583 2.9440157 5.769425 5.21762 37.61798 12.738213 -7.532935 1.0592284 6.9221263 19.77851 2.0916383 4.4275284 12.852556 -6.770218 -1.0106105 16.067778 21.635942 0.6380374 -5.272872 6.274367 -8.803086 9.533328 7.771854 -15.806425 7.2454414 -2.423986 -24.16801 6.93286 -3.1739995 5.686079 -2.3308623 26.855185 -6.4316807 -2.7356563 23.950626 -19.972324 16.028004 -34.46672 9.938221 -13.997066 7.797991 -0.4660459 9.903912 2.247265 8.69986 -11.317091 -16.15287 8.966204 4.1109886 16.946756 -16.288797 -17.759644 -23.429445 -3.5641289 10.307906 0.71512 -13.906054 0.6051776 10.225732 0.49154347 -2.587518 -9.599291 21.235262 10.349574 -0.62273854 0.5242956 5.410561 7.451055 -2.7719126 13.899456 -23.229355 -10.967365 -6.216023 -6.0184503 -29.49364 -9.243518 -1.8200815 5.483482 14.913717 12.806681 11.434155 17.413698 -9.624661 -12.554611 -4.5516267 14.714217 6.679767 9.516856 26.722078 -2.5538406 -4.0963683 14.978001 4.397112 -23.982742 21.90935 -17.55552 -5.7188883 22.11374 -8.541769 -4.968381 -8.153026 31.080942 19.954645 26.316349 6.8352265 21.477146 4.1581607 2.2977486 -22.802443 1.7778693 12.160773 11.715206 9.301771	N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-) is an organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate base of a N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol.
11979	-1.1613538 2.6040814 -1.3689231 -1.3246454 1.5045561 -3.18226 -3.7565253 1.8799257 -1.2494326 0.81882554 2.2491844 -3.857356 1.9948616 5.0142455 2.8091488 -0.45545277 0.78014636 0.9224469 -4.693674 2.4799802 -2.7252624 -0.5855427 -0.13562423 -2.5867815 -0.6314806 -0.42584616 -0.9565371 3.202507 -1.9153867 -2.1469438 -0.22557788 0.039708167 1.6649524 1.6793052 0.53601754 2.1886027 1.1620257 1.332415 0.46537548 -0.28641924 -0.042112693 1.1677071 0.1883415 -2.1293705 -0.70084125 -1.4463909 4.3574047 -1.3509519 0.978353 2.0584354 2.3997247 -0.7651263 1.8409386 1.5716523 -0.49568284 -1.8453065 -1.2179412 -3.0090115 -2.683551 -0.5211092 -1.8020412 0.0946164 -0.07114717 0.42088634 -1.5430803 0.11796203 -1.8556203 0.7958789 -0.68826604 0.6743742 0.34540486 1.2362963 -0.7099235 -1.5168449 -1.2296345 0.38119245 -2.8451922 2.0742419 3.4312696 4.19071 2.5076864 -0.17216267 1.8084813 0.97403324 -2.0154123 0.91317964 1.979481 -1.1128223 2.5456712 -1.8953532 -2.3795311 -2.1114936 -0.5374796 -0.08029769 0.7989835 1.360401 0.09537259 0.5310911 -3.6155844 -0.31130373 -2.6933467 -2.700422 -2.5165164 -0.6261772 2.862173 -0.6562122 1.4514617 -2.9928555 0.27661636 1.6674081 -0.666683 -2.2243173 -1.64204 -1.3578473 3.7934926 -2.6773245 3.2788942 0.67113876 1.6171608 3.0675411 1.5709794 -0.6173212 -3.687921 -0.8702459 4.462373 -2.8541744 3.83556 1.6867259 1.1991298 1.4477223 3.3362129 0.12827417 -4.3968616 0.6246964 4.049432 2.1846824 -0.5845402 -3.1157815 2.1818647 5.1129723 -1.6330512 -0.94662094 -0.41186088 2.5806394 4.714548 -3.3055487 -0.4348794 0.6939483 -4.6013665 1.5400758 3.28814 -0.27669197 -7.7417097 0.15895161 -0.23246966 -1.5437375 1.9792182 0.29325095 1.0433041 -4.721923 0.51048744 0.62952566 -2.6439202 -1.9840232 2.838149 -3.2296946 3.0870047 1.7532389 -0.09978393 -1.0219843 -1.3923129 -1.4243217 3.232792 -1.0002085 2.1451094 -1.7826756 0.3441329 0.115933694 -0.3037474 0.5932436 4.2117867 -0.22345328 -0.6489767 -1.2493693 3.438119 -1.5711493 -3.7598295 2.323293 -1.2414247 -0.05496043 6.2764854 -0.49265587 -1.2892963 -1.3542473 -2.953524 -0.98150706 0.3357855 -1.7481525 -0.8545797 -1.6549401 2.2789745 -4.798246 1.687787 0.69498634 -1.1816075 1.7944685 0.48991594 -1.2130059 4.18451 3.0461407 -0.47734234 5.0005236 1.6644804 2.0772786 3.2078211 1.7450212 -0.4894104 3.0421555 -1.340458 -1.9969656 1.0406672 -5.8108664 -3.8108885 -2.0185933 -4.265597 -0.22335455 3.4305406 -3.0367239 1.5478607 -2.7776055 -0.059172302 4.6786513 1.3582042 -2.403663 -0.44444314 0.41305768 -0.28052756 0.5364007 1.8801098 -0.035443723 1.310165 -3.0794864 -2.2908313 -0.18414034 -0.13181636 -1.817972 1.864632 0.8890487 -1.4535563 1.3778703 1.0446664 2.7888935 1.8894426 -0.7383045 -2.9389064 0.7024046 1.5389942 -3.4305587 0.34157127 -3.3366377 -0.72845227 -0.80320126 -3.653977 2.437588 -4.509856 0.7883902 -0.7913098 0.33167586 -0.11689794 2.0366461 0.7182669 -0.06387326 0.22574073 3.8737848 5.2347736 -3.8362 3.4697948 2.2811537 0.17529857 -1.5069864 -2.1735551 -3.4839227 -2.4742851 3.4383473 1.4535071 -2.989245 1.3272891 -0.38999835 2.1996388 -1.8689487 1.1178775 1.0596344 2.8362513 -2.1369457 0.17508376 -1.8168379 0.021794245 1.1030025 0.21384647 1.2825674	5-methyl-1H-benzimidazole is a member of the class of imidazoles that is 1H-benzimidazole in which the hydrogen at position 5 is substituted by a methyl group. It derives from a hydride of a 1H-benzimidazole.
44558893	-0.45474857 6.984406 -3.8099887 -2.3955832 0.047822863 -3.6801925 -8.537367 3.8569121 -2.2845685 0.95845574 6.277641 -8.621968 0.02744934 13.443242 2.563905 -2.7454886 5.2765856 3.156855 -9.228329 5.173345 -5.312806 1.4319757 -3.2171059 -4.3841267 -0.94873744 -1.3763227 -1.7366182 7.1525893 -2.8324642 -4.477444 -0.13020444 -0.7150735 3.4349754 3.978485 2.5359247 2.193373 3.5736773 1.5912045 -0.15598911 -1.3523998 -1.567745 0.4119288 0.39326704 -3.6866443 -3.3467932 -0.40500966 7.9170704 -4.1902246 1.6221254 -0.090426825 5.3066716 -1.3850716 2.462132 3.1878123 -3.2962654 -1.8953521 -1.9996591 -5.7534437 -7.4415054 -2.221962 -0.5682703 -0.056111276 -0.79718876 2.2920713 -2.5307512 1.4514185 -2.7350566 3.2647963 -2.5815456 2.9545617 -0.115185365 0.35859454 -2.3227348 -2.9885988 -0.8694452 -1.4331682 -2.506407 6.9482684 7.9892335 9.095783 1.3419119 -3.5175977 0.6945789 5.004772 -2.8206482 -0.94078 3.3328602 -2.0045235 8.515055 -5.3397074 -2.8159814 -5.0790563 -0.24243352 -0.9471617 -1.8167088 5.551036 -2.2668111 0.7296697 -5.244124 1.2632334 -2.7951076 -5.70089 -6.6442084 -0.3186342 3.3920112 -0.37847954 3.6785727 -3.3782525 -1.493801 3.525197 -1.2143009 -3.1119049 -3.3026426 -3.8882964 9.013948 -5.1243696 3.0557973 1.0370146 4.1762834 6.8175936 2.706063 -1.6493022 -6.916871 0.9378618 7.585376 -5.6718 8.679628 4.60988 2.046846 4.607229 6.3291926 -0.15166636 -9.703168 2.5387478 10.052624 3.3428376 1.4326704 -3.6958563 2.899348 8.681186 -2.5869408 -1.4001546 1.0661002 5.673205 8.033686 -2.7759275 -3.5962555 4.573846 -6.315012 0.8734034 7.440418 -3.1231704 -14.442313 0.28056347 -3.0202556 -3.2192874 4.278998 1.1800544 1.7936121 -7.0842266 -1.0219252 0.95067066 -9.535445 -3.6680517 3.5312057 -7.9194326 9.900064 4.019602 -1.4279976 -2.7499316 -2.672119 -1.7751441 7.6252213 -1.9062415 3.3127587 -2.6382232 0.41107917 1.1721182 -3.35259 1.5020355 7.8241405 -1.0622919 -2.276471 -2.9896195 5.711028 -3.8784046 -5.5387354 6.2018824 -1.8232644 0.6037792 10.850223 -0.05969432 -0.2479599 -2.9766827 -5.648396 -1.3497424 -0.112696216 -3.6716197 -1.3860276 -0.19160315 6.201202 -8.82706 1.843061 1.5022753 0.29969975 5.2686634 2.6556578 -3.7978237 7.033827 4.1052136 0.15524551 7.702753 3.610693 5.6691823 5.810142 2.200334 0.6686742 3.0769286 -4.5844555 -1.2667861 3.7694173 -12.755332 -5.476072 -5.2394085 -7.3372316 -1.6896694 5.90369 -7.895422 1.9529775 -4.721916 -0.017561063 6.162991 2.7627223 -2.0370512 -0.6263838 -0.09681386 -0.8627915 1.0758468 2.9678018 -0.040698633 0.91016227 -10.312766 -7.965544 -0.15695333 -0.8302389 -2.2209873 5.0596733 2.7532973 -4.2389317 1.4867244 4.780975 6.361883 6.4007783 -0.7256739 -5.8704996 0.9611842 4.412515 -6.471807 1.3593322 -7.836966 -0.9339108 -3.00678 -7.768238 4.4558163 -7.6009097 0.12224814 -2.8458347 1.285927 1.4180299 5.2635617 3.6212919 -2.200518 1.4884315 9.809083 10.374562 -5.6965785 3.751124 3.0000691 -3.4664364 -4.4494033 -7.703802 -5.841769 -6.869264 5.650277 3.8631873 -3.7266798 2.5560117 -0.6692552 3.1658523 -1.7549473 1.8379763 0.7306768 7.877521 -5.0399675 2.266229 -4.4299364 0.3586975 2.1652317 0.34504703 2.410435	Alosetron hydrochloride is the hydrochloride salt of alosetron. It has a role as an antiemetic and a serotonergic antagonist. It contains an alosetron.
176457	-3.4168253 5.9156775 1.2248664 -3.9026022 1.8551185 -16.979385 -5.323348 1.4380481 3.360171 2.0529668 8.043523 -11.552803 -3.1580698 16.556318 11.739087 0.2504341 7.870606 -2.9311361 -23.10808 10.031413 -5.786529 -12.321354 -1.4583538 -9.227846 -0.45748922 1.337251 -0.49952558 10.276718 -1.821796 -3.5336208 0.71176445 -1.2585658 6.559471 6.7460523 6.6411543 3.1134136 -1.79236 6.1190577 2.3839104 -3.0001016 -7.606647 1.8321648 -1.9446574 -7.0873613 2.8050346 -0.95261455 8.711722 -1.9355689 2.5932875 17.425873 8.783301 -0.48851404 6.7089486 3.8824804 4.0872736 3.4826224 -9.990814 0.47020188 -4.090949 -1.8190213 -2.875074 -6.6383653 -2.2939062 3.3500547 -2.170038 -2.430008 2.0937755 3.3489501 -3.882674 1.380461 5.516704 0.95611864 -3.63277 3.0538168 -3.0311306 -7.302885 -13.625969 16.31349 8.852883 7.719652 -0.6549813 -7.974368 -2.6196535 0.30362207 3.1662092 -2.2678783 3.4156225 -2.3144982 13.94655 -5.8180532 -0.7668383 -9.731182 -1.1404206 -0.07151311 2.984716 -0.35576528 5.343584 2.873854 -6.5412965 -0.22581394 5.543872 -8.645237 -14.317078 -2.8801022 10.298361 2.7529967 -1.2056049 -2.1183567 4.9488025 -2.2130473 -8.493103 0.75931734 -0.18342595 -1.6430018 15.917663 -9.482395 -0.334755 0.012130037 6.9389834 11.067397 9.479152 1.0016817 -11.522002 -3.9785135 10.885708 -14.947204 9.661018 10.564063 -11.059257 4.126998 0.74337023 3.0557826 -13.107476 3.6066873 20.513536 9.332196 0.2533154 -7.925825 10.661803 12.73525 -8.024739 -1.8199531 0.04853247 6.068796 20.877714 -10.452586 -4.7557716 5.8815002 -11.870564 2.7185578 14.355602 -2.0443716 -19.53273 4.248596 -5.2093143 7.8312306 14.141859 4.754598 5.842081 -10.542201 -8.617075 1.2972167 -3.8563225 -4.0705853 12.583204 -3.8782277 22.875711 6.4804487 -3.8717918 -5.0376153 2.760118 7.135267 11.063866 -4.235568 1.6442864 0.7415341 9.788196 4.832305 -5.817351 3.4489698 -0.57262367 -2.2758553 -14.446681 -4.482493 5.2231393 -4.1740904 -4.2937727 -0.5105732 0.059716344 1.911465 8.584074 1.3935158 1.7026333 3.8811226 -8.718459 2.421053 5.1471944 -2.3430238 -1.4592954 -2.4819148 4.008662 -10.126431 5.695447 6.528114 0.8361206 -1.814167 -4.147697 -0.98305637 5.670032 5.8592052 -1.290345 6.7213564 -3.5378225 -1.6529752 2.0315402 3.817483 -2.2273674 5.877244 1.7264928 -7.5763125 1.4731287 -10.072246 -5.396155 1.5559533 -7.195253 -6.059611 3.7780898 -2.9436042 3.9858806 -4.4074593 5.205737 10.695167 4.7747025 -0.7000153 -6.4466147 -0.8247818 1.5605426 2.3792424 -5.621743 -5.1739697 -0.24493654 -8.432861 -5.911225 -0.0740175 6.447107 -0.30260396 2.6734586 -3.8271027 -3.183339 1.6934886 1.3597555 8.955917 0.9049324 5.1164126 -0.5904778 3.320352 2.4391804 -12.790701 -1.3157607 -5.027067 -3.4668927 -7.730845 -3.6059952 4.646497 -7.8734055 -1.5337367 2.0930166 2.3207204 3.742179 5.6078744 4.3943095 -3.0485885 -1.2756274 13.444137 15.723408 3.8884754 4.556806 3.4564953 6.053123 2.1934793 -7.5264926 -9.498003 -4.1902156 6.1670356 10.888439 -9.278226 2.5092747 -3.228838 12.239823 3.629546 1.4950235 -1.2030364 13.950712 -2.8629725 4.7137146 -9.848991 2.7303743 -5.6769767 6.4947653 4.498639	Cyanidin 3-O-beta-D-galactoside chloride is a memeber of the class of anthocyanin chlorides that has cyanidin 3-O-beta-D-galactoside as the cationic counterpart. It contains a cyanidin 3-O-beta-D-galactoside.
122391247	1.4553874 6.641369 2.1412525 -2.9850152 -5.844896 -12.881901 -4.38525 -7.09977 10.375669 5.999474 6.522386 -5.2615085 -4.4378405 16.063004 4.457853 2.8919842 15.187723 -5.318008 -18.35719 12.140744 -2.3040893 -12.282034 -9.538981 1.169629 -12.689709 0.08235246 0.07184067 14.317458 1.0768942 -5.9437075 4.522889 -1.7912749 -1.102736 10.844472 14.92817 -3.9649844 -4.001838 11.373902 -5.37192 -3.8203962 -8.685449 9.67926 6.218811 -6.1659727 0.7689016 -8.083865 -0.11303079 -1.5384886 -0.47698736 9.262358 8.119876 -11.359411 6.2515225 -2.6282015 7.7919526 8.589561 -6.9731555 9.78329 -8.216135 -3.654552 8.316406 -8.000356 -4.8104334 20.824902 -3.4817865 -7.547837 2.7639992 5.7636294 3.084318 -5.125229 -10.089593 3.4152231 -10.203835 4.210731 5.7569795 -3.1026983 -10.698347 13.682574 2.2713304 10.515391 -5.4607887 -2.236646 -3.7642758 7.915902 -0.18351386 -8.542428 6.4994383 -2.9361904 15.960989 -4.3677406 1.315965 2.3554537 -1.0269611 1.8407177 -4.4963865 5.9946504 3.9037008 4.9706783 -0.5049307 -5.195237 6.6005893 -7.851446 -12.165609 1.5054272 10.735931 7.548504 0.7646382 -14.488716 -7.438195 12.433794 -6.5032005 4.089544 4.962942 -2.417938 18.537338 -8.058363 0.2746063 2.850753 8.455392 3.650037 3.3271723 3.9804008 -8.396359 0.2409278 10.411959 -20.627438 13.746798 4.5333233 -8.045324 12.477346 0.9694886 3.7260854 -14.130843 12.871128 18.578478 6.164438 7.0025682 2.5268009 13.4935665 12.6070795 -7.6378627 1.5680734 -2.4016192 -4.1681824 8.676206 -8.368634 -9.6248 9.850167 -7.585426 1.2562153 1.1433786 4.7569895 -10.640389 3.6841276 1.4722815 5.85701 11.301625 7.4567156 13.9419985 -5.9885592 -14.940275 -0.51890635 -7.907417 -1.6491797 -5.6912107 -3.7317455 24.545712 8.295961 -17.78546 -1.8053584 8.586453 11.52058 6.0947065 2.6529002 -4.4042788 -3.0769281 5.839366 12.899101 -4.558423 1.4873109 -7.7755327 3.729651 -10.504412 -1.1843213 4.6798806 -5.4178715 -3.5598056 2.0143082 2.600094 1.7271776 7.021981 3.3658628 3.4333355 -1.7975354 8.851221 2.9879894 8.606874 -2.9883485 3.8595872 6.730934 5.861924 3.1010382 4.5663614 10.70409 9.928881 3.221568 6.020357 3.4681942 4.5943394 11.231684 -0.31538385 -4.913064 -8.567422 -9.557871 -3.17762 5.2271705 -0.40825152 3.3203645 3.269831 0.6317853 3.2519727 -10.612955 0.02119027 5.5109262 -2.9158096 -11.31453 -5.744216 2.5006368 5.104847 4.220514 6.2832813 3.073607 0.927964 0.48383504 -1.629034 4.5248084 3.6060863 0.5178368 -10.777829 -5.99801 -5.1187024 1.2225286 -4.9765525 2.5561323 -0.30887172 -3.6130123 -2.6544697 1.0753984 -1.3619442 -8.289011 0.036875702 -0.47958794 -4.5759306 2.9323375 3.3806007 9.008614 -2.093601 -8.053803 0.97871494 8.140328 -9.959773 -0.079467416 -2.697051 -0.5992161 -0.13200599 -6.0790915 -0.2790985 0.41678298 3.369003 -3.6899068 2.8025033 -5.6153793 -3.2499266 5.8897314 12.858044 2.5300362 -0.881201 -2.0983794 -0.7814673 -0.75797063 -8.031655 -5.520934 -7.42157 4.7802153 2.2868729 -8.648672 -6.475258 -2.2148294 6.984453 1.9736158 2.137585 -7.3443527 22.831873 -0.3469599 -2.3953812 -15.948621 -1.1994703 -3.5301926 6.8136845 9.757035	Mesaconine is a diterpene alkaloid with formula C24H39NO9 that is isolated from the roots of Aconitum carmichaelii. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a pentol. It derives from a hydride of an aconitane.
560781	-0.1459137 -0.07300174 0.8465823 -0.25606123 -3.3169138 -1.9840984 0.9771945 0.6961242 -0.053400367 3.5057054 0.3452994 -0.514315 0.27116635 0.4812643 0.21513659 -0.5188787 4.501702 -0.39091757 -3.8847501 1.1405628 -1.6478955 -2.4255075 -0.13732055 -3.732637 -2.112668 -0.045248568 1.3883007 3.3071156 -1.8798141 -1.0934951 -0.65347624 -0.07398757 1.8367379 3.5603638 1.3744136 2.2001014 1.1615973 1.5715405 -0.4837619 2.821045 -1.2901422 -0.13589182 0.83343565 -0.8670285 -1.5548683 0.8763487 1.8195565 0.16589075 -1.3333964 2.0369961 1.1368793 0.58530784 2.0416489 0.5836129 1.6943907 3.6541615 0.1145979 0.9390191 0.33837065 -1.7275851 1.8220769 -3.046923 1.66802 2.675768 -0.5782205 -0.8289727 1.5852594 0.6859298 0.5537629 0.33818626 0.47940782 2.4414058 -2.8199122 1.0081468 -0.13647577 -0.48281568 -0.7359115 0.48929563 1.0505869 0.041408215 -0.7068272 -0.43023124 0.39768034 0.93635124 1.5192465 -1.257798 0.8746942 2.262708 1.8927574 0.4210693 -0.34985048 -0.9032064 0.57185525 1.5458336 -0.1587124 1.0260152 1.1990535 1.0509983 -0.4731608 0.9573804 1.6637112 0.7126195 -0.6729078 -0.5493687 -0.027889922 -0.19413504 -2.188017 3.4232504 1.6801015 2.798151 -1.3300089 -0.9440664 -2.088344 -2.4030058 -0.22370408 -0.3843426 -0.4013169 0.7197 -0.12135853 1.6536541 0.045407504 0.21115847 -1.4429227 -1.2825233 -1.2475617 -1.1564705 2.1491852 2.0090203 -1.0474224 3.335061 0.6571682 -0.56538004 -2.7757316 1.1523868 2.429561 0.54918396 0.48246196 1.5534484 4.527073 0.28170776 -3.8098028 -0.07823089 1.1807702 2.144142 3.7620397 -4.8178635 -2.427881 2.3749478 -1.8030992 1.7649878 0.3030884 -2.389906 -2.4704852 1.9531174 -0.5835685 1.4858904 2.0522418 1.8774726 2.97396 -0.10048659 -1.3780434 0.66679466 -1.9518898 -1.3658817 -1.4917799 0.17016008 4.9105186 2.8829286 -1.4498454 -0.41190934 1.4542205 2.2542377 1.4422637 0.2627815 0.53504455 -1.4380076 4.0553703 3.744954 -2.0259874 -0.037881628 1.54501 -2.254402 -1.929381 0.84532785 0.8587761 -0.20218945 -0.64999783 0.8221806 0.54143393 0.026376434 1.9361534 1.4446944 1.340189 -0.2040853 1.3991249 3.0306907 1.5970981 -0.7897141 0.50205046 0.21110098 -1.7655454 -0.71611 1.6783442 1.9702287 -1.9792258 -0.7070567 0.2076057 -0.50461775 1.1748015 0.83366776 2.2376397 1.4497786 -0.016859472 -0.03683135 1.7404532 1.160103 -2.3727846 0.584929 2.7163973 0.697889 0.47098762 -0.45111337 -1.2468721 1.8607432 -3.6635337 -2.2762735 -0.87411034 2.6487408 0.6266186 0.074013464 1.3631307 1.9766697 -0.770994 0.48725048 -0.33059445 0.61860675 1.210317 0.14045121 -1.7818732 -1.4518106 0.58773094 0.88756496 -0.069597416 -0.3963488 0.8486256 0.2730776 -0.318776 -0.37505218 -1.8585179 0.13120446 2.4995103 2.9935162 0.4350748 2.021596 -1.245763 -0.776441 0.67490375 -1.8630404 -0.098617926 0.6469986 -0.7627192 -0.26517424 -0.5812579 -0.8975379 -0.0046955645 -1.0037478 2.6006956 -0.2937089 1.8018374 -0.73662573 -0.15031981 0.558277 0.45653415 1.3999474 2.6109009 0.25459248 -2.4013271 0.12602818 -1.1903408 0.082242206 -2.522641 0.058650713 -2.050834 -1.0231322 1.8117719 -2.1127644 -0.85332435 -0.43646297 2.5418906 1.9516299 3.425445 -1.5471787 3.6852777 -1.8001136 -1.2088215 -3.5852392 0.18083552 2.4498892 3.6881647 0.47295085	2,3-dihydroxy-2-methylpropanoic acid is a dihydroxy monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 2,3-dihydroxy-2-methylpropanoate.
439762	0.35246745 9.581088 4.849171 -0.8323718 -0.15163061 -17.57811 1.9570973 0.85755706 10.337228 4.4443903 1.7750791 -5.589767 -7.0700483 7.655811 3.460893 -1.9668206 6.396028 -4.963708 -21.566238 10.684553 -4.9399133 -14.104533 -11.2030115 -3.5570803 -9.754539 3.2540035 1.2248844 6.4605722 0.4893628 -5.2864404 0.94597507 -1.1130762 3.2031066 7.7438216 15.258141 0.10191026 -3.1529846 9.192143 0.28391582 -1.6877713 -10.127756 3.9510038 -0.61890376 -1.4439518 -4.941654 1.0781883 0.15621024 4.957311 -1.5198916 13.616796 6.8577056 -3.2517493 7.0726957 1.7509642 11.143477 1.243009 -4.3606105 7.2468333 -4.375157 -3.6334944 4.722341 -7.404474 2.3141832 9.158256 -3.715372 -1.0210111 2.0008638 2.9483283 0.71734846 -6.0579996 -0.520562 4.7754307 -8.827036 4.3662395 2.481959 -3.271435 -11.40944 10.875021 -1.8170466 1.9693455 -4.2044735 -6.112658 -4.1935463 1.2459345 1.3137795 -1.2146199 9.989845 2.57482 7.6024475 -3.0262678 -0.10805534 -0.90328914 0.5277488 0.66788673 -1.3630568 -1.4704866 9.434592 2.8408813 0.6265829 -2.5685787 8.826156 1.009563 -12.120731 -0.68926287 6.078279 3.0316978 1.8127768 1.5102603 3.0097816 5.5953746 -6.3676767 4.1070433 4.1817236 -2.4957254 14.112389 -7.3953805 -4.0421867 1.038284 8.383599 6.7917285 8.526669 2.5553632 -14.454705 -1.8337692 4.7464614 -15.585996 11.949608 7.960622 -8.425417 8.630421 -0.119594574 4.280887 -10.492105 12.485985 20.615688 3.3044567 7.983981 -1.7067461 14.8389635 11.169767 -5.6997156 1.3239942 3.1632855 3.2503939 18.588219 -8.188674 -7.922723 14.626401 -10.996252 3.0422568 8.45228 3.9256814 -11.313593 2.3262644 -0.5544925 7.36227 15.668575 10.490647 16.203478 -4.689991 -12.804977 0.67067486 -8.762977 -1.8890971 3.215949 -2.8488295 25.379494 4.6546955 -9.265274 -0.30880672 7.69744 10.251718 7.8132606 -3.8586721 -3.824106 0.55777967 12.69169 8.762828 -0.70519376 0.53530174 -9.415721 0.42375404 -8.9737015 0.38134038 3.384882 -1.6526605 4.496618 -6.2491264 2.2450564 -2.169165 6.65609 6.421099 2.396994 3.5558834 0.94093066 7.56159 4.552297 -0.0108612925 -0.48430622 0.97794396 -1.1825786 -1.0370501 6.568525 11.177288 5.718282 -0.5322287 -0.63006085 0.3515765 1.9029539 8.97799 2.7683077 -1.2078234 -7.5546703 -4.5152106 -3.6716897 5.1261315 -2.7857254 3.465622 7.991329 -4.0202074 -3.1178148 -3.6448278 -0.46344334 9.084137 -3.4891872 -9.64283 -8.354103 2.831626 3.899759 2.1903079 1.5806476 2.5380561 1.6047007 3.4776528 -3.8407729 -1.3547192 9.764629 -0.42861116 -11.458456 -5.907038 -2.4347184 -1.6452076 -3.1415992 -0.7993016 8.514657 0.63990504 -1.3923342 -5.4879494 -0.8166079 -1.9560182 2.9183471 2.6256561 -5.470293 4.0834236 6.0602865 7.6086373 -1.2008134 -12.730868 -5.759997 3.3802617 -7.3055234 -4.5458984 2.8232746 0.7069276 3.5203161 -4.6854806 7.0505104 1.532601 5.2320766 -3.3587403 1.4331254 2.3719969 0.75547105 -1.307728 13.538971 14.315612 -0.98171765 -6.7852364 3.752363 4.8798866 2.3979416 -4.465566 -2.3178856 -0.7712643 7.00774 -8.815369 -4.6076884 -3.7191446 9.585144 3.039097 3.8556917 -6.8176527 15.443368 -0.88745 2.4152255 -11.957698 -2.462552 -2.0007982 9.046897 5.795062	Sucrose 6(F)-phosphate is a disaccharide phosphate. It has a role as an Escherichia coli metabolite. It derives from a sucrose. It is a conjugate acid of a sucrose 6(F)-phosphate(2-).
138911101	-0.87970805 3.604613 0.66446155 -7.4291644 1.4124181 -10.630262 -0.6038621 3.8416517 -4.6856437 2.7167842 3.7335012 -8.7790785 0.48095125 -3.8336415 -2.3220322 -4.9546523 -0.62302995 -2.3886468 -8.2228775 5.139512 -8.180794 -5.7002845 -5.303151 -8.767925 -3.2313483 5.3986144 4.593827 4.6107616 -4.580357 -8.511845 -1.3463346 -3.849231 0.98952353 8.910565 4.268842 3.6523063 -4.2552176 6.3362865 1.3201798 10.891378 -2.3096583 -1.4625602 -1.969117 1.0865283 -11.174981 -0.37192488 -1.0827651 3.8774061 -3.8967648 6.1880503 4.624582 2.1067326 0.4479078 5.393188 6.542991 -1.0812656 4.2036858 1.708972 -0.59878725 -3.1065595 -1.0779412 -5.0360537 7.9015183 6.319295 -7.1544504 4.5179086 3.9384937 3.4814837 -1.251294 1.5621946 1.7715476 6.0220203 -8.90008 -0.24293315 -4.3864846 -0.5491405 -4.733263 -2.6887004 0.14023955 5.7792573 -8.694659 -4.051753 -4.4647603 7.228822 5.85489 -3.8776925 -0.30118456 5.731876 3.36532 1.8955302 -1.9513919 3.1739745 -1.5570914 5.986125 -1.7626631 0.24212557 0.42139044 -2.686795 -3.0222425 3.261375 3.420715 4.8424163 -2.9829004 -3.2649412 -1.2618619 -3.8699045 -0.97938764 1.6144538 -0.8380376 7.493695 -4.507382 -3.6693466 -7.478187 1.9574745 0.16491435 -3.4572012 3.7590132 4.530428 3.7657883 6.350824 3.0885453 0.40125376 -4.889865 -0.7266301 3.0431166 -6.7757535 10.730063 9.026998 -0.72997874 2.435397 10.860519 0.7256988 -6.106308 8.776789 5.568831 -2.6725836 -3.345938 -0.30801654 13.574434 0.03222789 -1.792657 -2.9623442 3.708865 7.6947575 10.663235 -9.303805 -2.831925 6.839157 -7.964431 1.116214 1.2880743 0.6243583 -4.7353373 2.8603928 -1.1332092 -0.5533373 6.7651753 4.9664946 8.336444 -3.6608593 -10.6537075 0.20610404 -3.2956595 -7.2154374 2.6982908 -7.0938587 10.3319025 5.2232795 -5.2152615 0.6753094 -3.077053 4.8774805 1.630437 1.0835907 -0.08463483 -4.321254 14.203176 9.845374 -10.051901 -13.6098385 6.96265 -3.3530867 -4.01619 3.2123024 7.559865 4.051939 -3.9185407 -0.97291845 5.5968037 6.157666 9.600068 7.6966505 1.7923152 -5.923266 -5.033979 2.6596737 3.025029 3.6557848 3.375462 -2.2241993 -6.8875055 -4.680128 2.9125347 5.629742 -2.0810823 -3.7497644 5.2597947 3.7497451 4.91021 4.303152 0.6294062 1.3024998 0.7904622 -1.8309679 5.113187 4.2358923 -8.380748 -0.17399591 5.4423637 0.3970575 0.17370094 4.7797217 -5.304898 4.0090823 -12.98857 0.9965663 -4.5904536 1.7381252 -7.6902394 6.255914 0.13630785 2.4427915 -9.938143 -4.0893416 2.9490564 3.8273766 6.8061743 -1.0345901 -0.60831296 0.7374324 5.4865537 1.829178 -0.042451084 -2.0142133 1.5371082 -5.1354527 0.65256083 -2.3426592 -4.966038 3.130369 8.36913 3.0775993 -1.6704652 5.607252 -3.1044364 2.2964208 8.65811 -6.9323707 2.0677044 -1.1336482 1.759417 -7.290652 -2.4447372 -2.2898047 3.7597315 1.6898395 6.7423315 4.759274 8.9085655 -4.4227724 -3.9769816 0.35690925 6.3652816 5.68697 7.0536914 -1.2528412 -1.4102879 -0.27107075 -3.1406724 -3.1846142 -5.0796432 -0.7917998 -1.7720075 1.3936706 7.543321 -0.64560443 1.1933628 1.3681347 3.9181054 -2.407427 12.854667 -2.1948032 4.9616785 -3.653305 -2.510877 -7.713821 1.4086072 1.336972 6.5074053 3.7088554	Cys-Met-Gln is a tripeptide composed of L-cysteine, L-methionine and L-glutamine joined in sequence by peptide linkages. It derives from a L-cysteine, a L-methionine and a L-glutamine.
9543134	7.435231 21.551964 3.5155954 -5.336421 4.979591 -25.962402 -3.1986313 13.643554 8.002617 13.656009 13.529909 -12.941103 -3.2461596 11.589757 5.798086 -4.8911576 11.297231 -2.7048771 -34.745033 17.450085 -20.484684 -19.32871 -21.269005 -14.928983 -18.155704 6.100674 5.1866417 19.626534 -5.5239053 -12.916808 0.44424203 2.2517943 4.616057 17.199322 22.245584 6.145578 4.0465007 17.136536 -0.030917477 1.8810258 -16.005074 3.7911947 -2.1028962 -5.8700194 -17.055597 0.26186454 8.859623 0.0054344237 -3.2399676 11.50454 20.527924 -2.120405 11.825726 9.283007 18.750238 -2.1038585 2.6923985 2.5143616 -9.126264 -12.576027 6.3853664 -11.856385 11.147154 17.178953 -7.419172 -1.8231531 5.88354 3.6352084 5.1923003 1.8252776 -0.07505253 10.063639 -21.72345 8.506012 1.4739331 0.18726394 -19.816162 12.311428 6.4919715 7.1509256 -9.5938635 -11.643182 -1.7246131 9.851162 3.5763955 -5.1445746 13.595745 5.1788025 17.578436 -11.175422 -3.8111372 -4.2859197 5.793747 5.563927 -7.0896044 0.69618964 14.615303 -3.5287442 4.091501 0.526431 10.688687 6.5877023 -14.62902 -2.2981834 4.4175873 -2.3742416 -1.7731686 -0.78987694 4.896531 22.413898 -18.827747 -4.8691125 -7.293684 -1.6061804 16.934082 -6.6736884 -3.516548 2.5575147 14.676004 13.497796 15.164661 -1.3988894 -26.695353 -1.9535396 12.046163 -22.442768 29.928423 14.598954 -6.8467517 21.686678 11.473069 3.9504957 -22.084143 21.18658 30.648226 1.5472914 9.693578 0.25032783 27.057898 19.797089 -1.9766954 -5.8255777 4.7724857 17.233255 27.804482 -20.760853 -8.933018 28.443789 -24.096924 5.303706 16.486807 1.5050002 -23.941593 4.049377 -6.2673135 5.488469 23.017899 20.687223 24.674053 -14.0851755 -16.871761 0.11514643 -24.897776 -8.6116495 4.1689396 -13.326895 34.812744 11.559477 -16.47812 -4.7040877 5.524242 11.034391 14.486462 -6.974112 1.1957791 -6.012286 23.063814 11.620583 -1.2789981 -0.11946398 1.0438168 -2.1676817 -8.72939 -0.67025185 15.604545 0.3799556 0.50009984 -7.1066227 1.8542238 -2.6411977 17.58646 11.61961 6.671854 -6.3418336 -5.2062297 10.072336 3.9238825 -4.1109967 -3.0488195 -0.8391692 -5.1536827 -10.080781 13.697309 18.001204 4.219722 6.159153 2.8141644 -3.4680655 11.271943 16.369564 6.868046 4.5943246 -2.7234595 4.9614625 2.124855 14.328329 -5.243609 6.583788 10.577612 -1.4239728 -1.9296248 -10.92763 -7.8805113 8.7187395 -13.560704 -13.111388 -6.985397 2.2824094 2.3772657 -2.705037 -0.5991149 11.210228 -5.076178 -3.193866 -1.7540433 3.261499 17.586082 -3.0107255 -3.2587953 -7.4091144 3.9841998 -0.7238879 -3.5480535 -3.2209983 11.112033 -2.6121747 1.2480335 -7.632013 -4.1053667 -3.483232 15.078648 8.45378 4.420864 1.9523945 -2.2314022 11.505127 4.7780523 -22.64683 -4.982446 -1.1471046 -6.934498 -8.61322 -5.254894 -1.3973978 4.029498 -5.5372295 9.6719885 3.0699952 10.53166 -5.0131307 0.21379176 7.095445 11.6752205 -3.0391657 25.291746 4.79236 -4.3421035 -15.702087 -1.5732 1.7195426 1.4890952 -8.600036 -7.1885633 0.63397783 11.228612 -14.958985 -2.8635828 -8.070339 10.70895 -5.295439 13.169784 -7.7264585 19.332502 -5.5646005 1.464303 -21.018827 -2.5071623 6.831204 7.112744 8.499573	2,6-dihydroxycyclohexane-1-carbonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dihydroxycyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It derives from a cyclohexane-1-carbonyl-CoA.
11434242	4.3300486 12.7508135 6.6629496 -12.90749 2.0632198 -16.772684 -6.5916343 8.399148 -4.699649 9.0631275 11.519769 -14.104497 0.763981 -1.7708333 -0.2068092 -8.185942 3.3570707 8.796728 -27.029598 3.3521395 -9.033496 -10.075664 -2.3914027 -23.704544 -9.610281 12.836779 1.6861213 19.384556 -10.031718 -12.797955 2.4058344 -9.687312 -2.1857464 13.320485 22.429195 10.633054 -9.402399 27.102215 -1.8270303 11.793767 -7.596803 -14.6350765 -2.7856956 -5.2695613 -18.796904 1.2874287 -4.240155 9.318096 -2.85588 19.600376 16.183346 6.646546 15.127856 9.392822 13.861057 -12.764496 -0.02708301 1.6301974 -0.6136412 -6.832968 -1.664333 -21.84543 0.6162 24.73004 7.6150007 1.4795623 1.6319202 -1.4601738 8.667078 -8.986769 1.3833041 -0.10510826 -12.479804 11.782896 -3.935114 -0.47311437 -10.254104 17.440376 3.4655378 4.562719 -14.6245165 -4.6730366 -0.5095468 14.576803 5.7265186 -0.68170506 9.076095 6.91706 25.067778 -15.106905 4.9047785 9.574938 12.246995 -2.0252445 -0.35006505 -4.813783 7.1545706 1.119203 10.13087 10.255721 13.00956 6.920175 -14.601649 -1.8216522 -12.731659 11.225843 2.8562372 1.5370846 7.5081015 17.428574 -10.454149 10.465334 -14.510693 -5.2368274 6.6658373 -2.7774684 -8.3615885 9.834971 15.755526 19.235388 26.033474 6.2290974 -11.916156 -2.6109753 11.396872 -37.769558 19.980461 24.64314 -4.657635 17.722157 20.110863 -11.465658 -11.492973 13.5002575 22.905632 -3.0883868 9.242602 4.18668 29.425673 7.81973 -15.391689 2.06414 2.4660888 9.266558 28.164259 -31.28374 -11.802224 25.434359 -21.426975 2.6157537 8.0738945 1.2877927 -17.520666 6.504631 -8.56612 9.270287 16.379883 22.789608 35.970856 -5.219518 -27.70243 6.1443157 -11.81143 -13.859787 16.757715 0.7584331 21.645552 20.511295 -13.157005 14.028793 11.509766 19.659758 0.07210498 1.7822044 -5.504083 0.08911951 29.386879 12.963868 -22.095177 -21.135765 -2.1661012 3.9407601 -12.713447 2.6211195 13.41671 6.645857 -2.594066 -2.345417 10.229302 14.477303 5.9281507 26.50122 -2.4800603 0.79991245 0.8247092 6.196615 5.5541296 12.901794 10.345483 4.7982736 -10.846643 -0.60730463 8.526346 10.813754 5.9353385 -13.253554 0.16777372 -0.4276126 0.91311395 4.6304216 -8.216562 -1.2059789 6.688192 -19.589542 -0.8282928 0.32253423 -10.333979 -5.1161165 19.607227 -9.341234 -7.3720474 12.718725 -10.857786 13.3680315 -34.60483 1.7592331 -14.365736 1.5877433 -9.097612 13.432301 4.1614523 5.072665 -7.0368843 -9.5713 1.7566261 1.9436544 26.9978 -1.3215188 -15.462299 -4.1225996 -4.418252 -5.5533214 5.277659 -5.6094704 8.250747 7.84585 3.2559266 -6.2405214 -7.808522 16.155773 13.138106 -0.6410916 -5.162066 4.521785 7.9529305 -2.6298113 13.3081455 -19.363304 -15.321319 -6.2645473 1.4147677 -13.082138 -0.5996407 -8.050948 11.277732 -1.8130412 5.3424535 -8.539182 17.48159 -7.219931 -9.655379 -6.1018023 2.620836 5.249537 7.6913767 29.554977 -7.0708866 -9.763617 16.943333 -5.231054 -9.404703 -0.31523365 -5.7570586 -3.8201184 19.875938 6.6639485 0.75169957 -7.9536324 17.051798 13.199306 15.835216 2.7698288 18.883307 -1.5900428 10.430066 -16.205702 9.066393 -1.7977014 9.161804 10.360855	1,2-dioleoyl-3-beta-D-galactosyl-sn-glycerol is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both oleoyl. It is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol and a 1,2-dioleoyl-3-beta-D-galactosylglycerol.
51644315	1.3475493 2.4609075 0.6581787 -0.74890167 -1.4158667 -2.8626316 1.1018609 2.3428931 0.55258805 1.4186386 2.3183317 -0.8541945 -0.61651784 -0.13628888 -0.54721457 -1.8369184 -0.17096719 -0.3206446 -2.5689957 2.0987136 -3.1122725 -2.8878944 -2.9193015 -1.0060086 -2.2450376 0.35844132 0.12538947 0.9959979 -1.0210608 -1.9124836 -1.6944447 -1.2875109 1.0187602 1.5398902 2.0705307 0.94860995 0.6503973 1.3134588 0.24479587 1.4934942 -2.2097063 0.54405236 -0.0017063841 -0.68923587 -1.9363188 1.6305091 1.6428868 -0.67226315 -1.5384004 -1.0057154 3.6689587 -0.91091436 1.5696731 1.7463344 2.526648 -0.11423208 0.376424 -1.1117694 -1.7466958 -0.63701546 0.9241328 -0.54658306 0.6006358 1.19656 -0.7195306 1.4448549 1.1930938 0.02033396 1.4221083 -0.50592566 1.0040623 1.5561794 -3.103339 -0.33734682 -0.78816557 -0.5657251 -2.340441 -0.13105743 0.015604746 0.53395385 -0.60780555 -2.4812384 -1.0389575 -0.6155587 -0.07307846 -0.60223174 1.0342927 1.712932 0.6901576 0.45919886 -0.5939018 0.025467204 -0.14611281 0.114636675 -1.8144712 0.90960276 3.2016084 -1.1393858 0.26729587 -0.17467046 2.076539 0.5151042 -1.7915639 -1.2572559 -1.5457441 -1.2041801 -0.23313707 -0.7643256 1.2671326 1.7825731 -1.9108931 -0.9203644 -0.32967883 0.5689744 2.2264032 0.86344934 0.0781029 -1.5284346 1.3078618 0.4536459 2.1592855 -0.8837098 -3.9313948 -0.15668964 0.012623414 -1.5245881 2.5413814 2.5999923 0.30632558 1.2371287 1.342663 0.38454944 -2.573775 1.4197631 2.5580063 0.6716409 2.822426 -0.63880086 3.3082898 0.8027618 0.8001952 0.25672448 -0.58111423 1.8089452 3.193363 -2.4558766 -0.27132836 3.202459 -0.4910981 0.60469925 1.7116162 0.49856052 -2.8163843 -1.409204 0.43782562 1.1162508 2.5605855 1.6656777 1.3212496 -0.27818763 -1.5693376 1.189793 -2.0428941 -0.50117195 0.53900766 -3.4813993 2.960264 0.86557245 -2.7270436 0.3730351 1.0444756 1.7148924 1.3075366 -0.31680712 0.040709224 -1.061183 2.761782 1.6167864 2.594039 -0.7551839 0.102816656 0.11790779 -1.7967637 -0.03593854 -0.0098752435 -0.27649036 -0.47921556 0.45501682 0.69615495 0.21618038 2.079615 3.1363406 1.158508 -0.3139659 -2.1496148 0.707586 1.9903728 0.06720005 -1.515625 -0.9063597 -3.1511786 -1.1573141 2.1773176 2.9750707 0.57392323 0.6517823 0.71464604 0.7568252 2.1904664 2.930588 -0.21529892 0.034814283 -0.6031998 0.117997564 0.9006411 -0.6014477 -1.3165265 0.6046208 2.4620497 1.268029 -0.6011796 -0.8199175 -1.3764011 1.7222263 -1.7718966 -1.7890139 0.192486 -0.08337654 -1.3035204 -0.56168795 -0.08834946 2.0353487 -0.9636295 0.7882366 0.22532362 -0.54675096 1.6967262 -1.4390147 -0.28016752 -0.28582445 1.6988935 -0.4871393 -1.1930566 -1.0142903 1.8901176 -1.0692654 -0.015639726 1.1545074 -0.06566724 -0.7866696 1.4973814 0.118896104 0.36634672 0.6314515 0.052996874 1.1250083 0.24403247 -1.827673 0.27917695 -0.4207915 0.5195074 -0.54106784 0.36727536 -0.33352783 0.58628094 -0.4956369 0.19639112 -0.5543567 1.2376548 -1.1888676 -0.07688923 1.649853 2.652319 -0.05341404 2.1055431 0.6369445 1.0834823 -1.9016147 -0.8713581 0.48428127 0.7211933 -1.6672862 -1.665214 -0.6882265 1.4404747 -2.0181856 0.6782256 -0.74705184 -0.09727462 -0.039613828 3.0179827 -0.67902905 1.0895405 -1.6321404 0.18447901 -1.291472 -1.2915347 1.0710208 1.9595394 1.0978729	Phosphonoformate(2-) is a organophosphonate oxoanion obtained by deprotonation of the carboxy and one of the ohopsphonate OH groups of phosphonoformic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an organophosphonate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a phosphonoformic acid. It is a conjugate acid of a phosphonatoformate.
91825630	0.002731979 1.6178235 -0.15342727 -5.989473 0.2781055 -5.6906285 -1.8305237 6.2444663 -3.037144 2.4104311 4.842389 -10.22986 0.9098737 2.532961 0.8364513 -3.9151902 0.4602108 2.1220438 -9.354943 1.1335101 -6.3633995 -6.345233 -1.0733258 -10.561978 -0.30229968 4.5884233 0.4850844 8.829263 -5.3213134 -5.238305 -0.20782022 -4.723135 0.9100244 5.454288 3.835893 5.5835857 -2.6513176 9.110608 -2.7329068 4.975168 -1.9241912 -5.2666726 0.1071554 -4.4604626 -6.9427195 -1.1692467 1.9763856 0.5843664 0.3171789 7.539136 6.629365 2.0516613 4.9757833 5.6061687 1.96867 -3.0010617 -0.94500715 -3.9280207 -0.22831258 -2.0549867 -3.4842618 -8.727001 1.0523694 7.968927 2.3095658 0.0065495074 1.4183792 1.5220066 1.7335396 0.12737912 1.1998174 0.43694413 -3.7866838 3.5726075 -3.1625066 -2.280192 -4.0877724 7.5140977 4.1337867 4.7043505 -3.5044944 -2.9102612 0.5302128 4.1316075 2.5457182 -1.2547612 2.3715749 1.7217051 11.251735 -5.256816 -0.3456315 2.0296383 2.7462733 -0.7219591 0.19129151 0.24962376 1.0920624 1.2264727 -0.26687592 4.4019904 1.8846716 -0.6878337 -5.858001 -1.8133854 -3.2124946 3.2838314 0.10848681 -1.3240323 3.402325 5.0196915 -5.2719207 1.588072 -6.8663473 -0.2808112 2.220779 -1.964678 0.9114746 1.1966165 3.9586375 9.8150215 8.6173115 2.820229 -5.9490376 -1.6468242 4.0126247 -11.605942 6.651076 9.494571 -0.37747896 3.8515272 10.180146 -4.538048 -5.916314 2.751596 7.668644 0.08398987 1.8964825 1.5134139 10.699102 2.9631357 -5.740081 0.09243492 -1.5836228 6.2567763 10.067575 -12.722879 -3.37085 5.8337946 -7.7311096 0.11859092 4.552238 -1.875858 -10.411644 3.0217788 -4.389567 1.9132819 5.294418 6.2123976 8.438433 -4.030843 -6.7137103 1.7869216 -3.8708103 -7.471853 6.965916 -1.1527234 7.2524514 7.072156 -3.8726842 1.9085925 1.4892853 6.877867 2.0815847 0.35117167 -1.3286656 -2.7146912 9.887474 4.2249393 -9.786587 -7.7332797 4.300147 0.07320081 -6.551545 0.10437167 6.4090095 3.192322 -4.643599 3.2626715 2.430099 7.638427 4.697015 7.723537 -1.564497 -1.0148551 -3.2904813 -0.5494273 2.004772 4.369701 1.7590196 -0.2924776 -4.974008 -3.5414138 3.159124 4.2799478 -0.5011642 -5.3259153 0.84886277 -0.86820805 2.3132257 1.6271515 -2.1198175 0.6732002 2.6738095 -5.716306 1.0790144 -0.49617708 -5.1790833 0.7378347 3.9131465 -3.5592916 -2.0065212 0.77890575 -6.1337056 1.3108174 -13.843504 1.5366158 0.43556923 -0.24563305 -5.071307 2.01344 2.6142404 5.5683446 -2.6560028 -4.522023 -0.15667638 -0.42415568 6.035418 1.1054528 -1.7267089 -0.91158867 -0.70773333 -2.8836827 -0.81840104 -1.037352 3.1616383 0.98437685 2.5342991 -1.0838183 -4.4421077 3.6809003 5.365486 2.2431173 -0.18689197 1.5743581 -2.1724038 -2.0433307 5.386228 -5.1281157 -4.0820985 -5.154523 1.6137036 -6.1047554 -2.2480152 1.3580424 0.18297514 0.8866384 -0.13960296 -3.802297 4.0546317 0.045463756 -1.8587811 -4.369641 1.0608824 6.605096 5.172056 4.4908395 0.102227435 0.5085284 3.243708 -3.7590554 -8.31052 -1.7315638 -3.8202765 1.4375327 7.8769474 0.6617453 1.2860643 -0.36850697 7.884423 4.0345645 6.3887415 2.5608308 5.7794 -2.2439535 1.7734932 -7.2015433 4.545532 -1.2628243 2.3491125 4.7996287	4-hydroxy-6-(13-methyl-2-oxotetradecyl)pyran-2-one is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-methyl-2-oxotetradecyl group.
4046	-0.55940545 8.409434 -3.4233727 0.65709037 0.81349206 -2.5658073 -13.778294 -1.2326624 -5.708049 6.1929 9.317537 -5.215966 -3.488153 13.021894 -3.4478858 3.86741 9.907299 -2.4963884 -12.294598 7.3684397 -14.714507 0.7118379 2.2332797 -6.564257 -7.428311 0.3988828 1.5187541 7.2486773 3.689652 -0.065246575 -2.6177745 4.9777894 5.121464 8.657081 0.45581457 2.0498593 11.638614 0.66363084 -2.7698321 -2.4527802 -6.1717844 -0.6150471 1.0962222 -3.4138842 -6.0428963 -3.5732746 8.576483 -5.283938 0.42857295 0.3971871 6.977031 6.171096 5.6121407 -1.4530323 -2.356367 5.4177685 2.135287 -5.3957524 -6.6089945 -3.0821826 5.1735215 -0.29860318 1.8449413 2.016212 0.26750624 0.46563238 3.0707269 2.962308 3.7487066 0.71971667 -4.454951 7.882067 -0.529937 -0.70462596 -2.7096543 -3.9927816 0.5324803 6.7364397 12.635398 0.8449478 6.881099 -4.242181 0.20285058 1.1672304 4.7842546 -6.6679616 3.8053906 0.1864126 14.404145 -1.6074913 -7.6383343 -14.40884 1.5054512 1.2768173 -0.62654644 5.7712126 1.9125946 -1.2584434 -6.677914 4.670959 3.280501 -5.1555285 -1.2039168 -2.6171007 0.23154524 4.8095555 -2.0999968 4.6833353 0.21719427 7.1562304 -6.982123 -3.6692123 0.38222104 -3.5501673 2.4117072 -7.9330764 -5.889211 2.506011 3.0120265 3.9200053 5.870922 -5.790838 -10.95277 -4.9048514 4.57783 -7.9995165 12.790315 9.182417 0.48361525 7.8900943 6.3431716 -3.1377435 -16.653324 7.486499 11.623668 6.499522 0.5054719 -5.9673734 1.715677 4.5511045 -1.9766083 1.6491209 5.866573 12.976864 9.946434 -12.714483 -6.460429 8.960078 -7.8252516 4.7379565 1.7772212 -7.3172307 -8.278526 6.3976183 -2.9454837 -4.3289514 7.558902 6.1017733 0.9886011 -6.515073 1.8238672 -2.0099204 -7.8503294 -2.1709294 -4.762349 -5.7482944 14.143405 -0.04579937 -1.8996804 -5.153805 -6.7404227 -2.1592731 12.57291 -3.1615872 9.663773 -8.122004 7.35634 1.7217262 -3.6671276 4.6167684 11.381391 1.7891983 -2.6723967 -2.54336 12.02388 -1.1683533 -7.6853275 1.6347464 3.8108482 3.5501223 16.40666 3.8217466 1.10297 -11.543475 -3.0606632 -0.9018308 2.4955978 -3.67765 -4.2888093 5.1923165 7.4692683 -1.0198839 3.2917113 3.097445 0.32543904 5.8800306 -4.7090473 -4.714052 6.794563 5.5067573 -1.2469276 6.619047 1.3847342 8.3555565 10.568589 6.197782 -3.5674496 3.4504964 -10.040436 -2.0586748 9.066606 -12.332967 -7.267072 -10.109873 -7.4484253 -4.4783697 2.5814192 -2.2177868 3.4235828 -1.4215364 2.943793 14.788989 4.797812 -2.802987 -0.26444468 4.8209524 -3.0526066 6.6352105 4.220842 -3.0441992 1.2339406 -5.1521783 -4.1439004 8.826704 -0.8324406 -0.16827847 7.4804506 5.760298 -9.508789 1.2950706 5.202002 11.593307 12.55947 0.16506965 -11.510769 3.3302298 4.7428017 -10.668822 2.14715 -5.5537214 -5.969045 3.3232813 -7.008343 3.3120177 -10.664628 -5.200557 0.4762996 -2.3424911 5.188535 4.608856 5.321512 -1.0795853 3.0932279 5.8518076 20.169106 -7.561438 2.1387346 0.25009182 -3.7681706 -5.2133827 -12.212992 -4.886543 -11.455326 7.0303264 5.2456274 -4.253988 -4.07481 -9.509832 1.7334764 3.2654657 5.1383953 3.5314455 10.411799 -5.1563387 3.1149628 -10.865457 -0.24230932 8.376016 1.3928764 4.939279	[2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol is an organofluorine compound that consists of quinoline bearing trifluoromethyl substituents at positions 2 and 8 as well as a (2-piperidinyl)hydroxymethyl substituent at position 4. It is an organofluorine compound, a member of piperidines, a member of quinolines and a secondary alcohol.
10386423	6.4912057 5.67742 -2.9289289 -3.8648443 -4.498722 -6.5330057 -4.2448993 0.53553295 0.79434294 8.881104 6.4490194 -9.676685 -2.0996497 10.3633995 0.20627527 0.6456628 8.985964 -3.2382357 -10.171031 5.8649516 -9.176699 -8.598929 -8.660706 -3.0004992 -9.810761 2.7524927 2.1755295 17.738976 -1.7973903 -6.7357817 2.1531625 1.6011146 -3.0409555 7.9377756 13.30804 0.63487995 -2.9687614 4.9111347 -7.551739 1.5171124 -4.9478254 -0.25360507 9.925122 -1.0797142 -4.8937984 -3.4426882 3.5729356 -1.0875556 -0.85898614 6.947653 5.9547935 -3.6913755 5.9274974 -0.9294968 2.5953586 5.110234 1.6368254 5.369901 -1.5740246 -1.8364291 4.5623703 -9.300936 -1.5323982 13.384173 -3.582625 -2.2951076 3.825063 6.186906 2.4096274 -5.2787375 -5.885401 4.0425835 -7.252609 -0.29680714 3.9313338 -5.672946 -3.8699217 10.609321 4.5888834 5.154211 -4.665994 -0.45883307 -1.5706234 9.275477 2.8649464 -8.044482 5.7096705 -4.8592763 14.988803 -7.1784253 4.0311823 -1.1081312 -3.2179089 1.4441181 -3.8719156 6.25688 -2.5642202 2.3113232 -3.886794 -1.0755825 1.4114747 -7.7152047 -9.098488 0.99542725 6.308521 5.1173034 -9.179625 -5.88726 -6.6493616 9.738516 -10.035125 1.354652 3.572814 -0.6723566 6.61202 -6.7096205 -0.599106 0.8063258 6.8516154 9.540124 5.166795 4.6176205 -4.939406 -1.4459484 6.257288 -12.434711 11.665854 6.5694427 -5.6775765 7.043118 7.5389404 0.60697067 -10.454735 2.2856536 7.923793 0.48724318 6.488375 5.3983235 9.778947 6.9721093 -7.3621855 0.65396434 0.2805017 6.0938582 1.5868032 -5.768055 -7.130248 6.5544353 -6.084571 -0.1627791 -3.5021384 -2.7057724 -8.66164 3.9122453 4.2669787 -4.351971 5.894218 4.9097023 7.5377526 -3.7427874 -8.186227 2.4981942 -7.4361606 -6.072347 -11.108359 -3.0933998 9.750178 3.4795678 -5.661413 -3.1630416 -2.6947181 6.4587955 0.5978699 2.179669 -4.0815372 -4.6769514 1.319741 10.933946 -5.3127594 -1.2130753 -1.696224 6.087899 -6.707752 0.9945269 6.3294554 1.0015335 -0.9937607 -0.26241124 4.350234 6.3247447 7.277414 9.512953 4.13524 -7.716777 2.361829 3.1096802 6.4953094 2.2133894 3.2892015 4.8025694 4.071426 1.5073878 6.584447 7.8879647 5.3956885 4.786688 3.6055932 -1.0619342 2.5004976 5.5621867 0.8246956 -3.2671533 -6.027221 -6.603599 0.2988412 3.576725 1.293685 -4.0287404 -1.1329228 -0.7575241 3.5753534 -6.23781 -3.9502964 0.8463521 -2.885865 -7.233732 -5.8390303 0.7936982 -3.1297896 7.4211397 0.91904044 -0.6863775 3.0653152 -0.65834296 3.2040932 3.01287 5.552723 0.33912683 -0.8326818 -8.461584 -7.6636014 -1.6544706 -2.9548845 1.4858657 -3.7172651 0.6318898 -1.8864079 4.424273 -3.6240249 -5.8378363 4.8751745 1.0572901 -2.579605 4.389579 -0.3330133 6.813342 6.859761 -4.865139 -0.63736695 3.6799026 -5.1619396 1.1369247 -5.49837 0.7637191 -4.0724697 -2.109756 2.6774132 -3.1415622 6.651868 -0.61633193 -1.9102836 -4.5051785 -4.421578 6.033104 9.61729 -0.19342187 0.19302262 -1.9752471 -1.2671418 -8.641578 -11.206572 -3.324555 -0.13060442 1.7849224 2.7690024 -7.833911 -12.206092 -2.0730655 11.3486185 4.866017 3.2771301 -0.98007596 13.425154 -1.6962814 -4.926467 -13.873219 1.4562407 -2.9651527 1.2980578 5.933501	7-oxo-5alpha-cholestan-3beta-ol is a cholestanoid that is 5alpha-cholestan-3beta-ol carrying an additional oxo substituent at position 7. It has a role as a human metabolite. It is a cholestanoid, a 7-oxo steroid and a 3beta-hydroxy steroid. It derives from a (5alpha)-cholestan-3beta-ol.
72307	-0.7754853 3.7468927 -3.4141684 -1.1049013 0.5656625 -9.826435 -8.856335 0.9943071 0.66349584 3.436407 6.4596567 -7.4651227 -1.709755 11.7699175 5.4653287 2.6864939 5.0337496 0.80490655 -12.46305 7.169123 -3.0416617 -7.3953404 -8.568284 -5.0455427 -3.601828 0.535427 -4.4500685 12.412156 2.0225506 -1.1892161 8.010272 -4.533255 6.8664637 4.6792884 4.332872 0.86000645 0.031941433 4.6715612 -4.7962766 -7.2192698 -8.22465 5.059186 2.78782 -1.538321 4.155661 -9.7213335 10.115234 -6.5123606 -1.6376793 8.454715 7.3505144 -5.9073763 8.016781 2.8696597 2.1347866 2.5117612 -8.636946 0.18961155 -4.8571362 0.21067971 1.418198 -5.3831153 -6.005916 7.7164164 0.7638691 -3.9259057 5.5718603 2.6586952 2.289095 -1.6288855 -1.109823 -1.3530152 2.6227846 1.6267743 2.1431 -3.5792224 -10.915345 14.458422 9.244901 1.3987863 -0.22792292 -3.7725186 3.069594 -0.2561069 -0.36610988 -5.1893873 2.6370738 -7.147008 14.830096 -5.891411 -1.1667247 -6.452279 -2.217852 -2.087929 -6.7640114 2.1043923 0.48393327 -0.47694004 -3.0170512 -2.288409 1.8264928 -10.620475 -10.450464 -5.1405272 11.644269 5.492743 -1.755704 -6.77662 3.6092143 3.4258826 -4.3979955 -0.12267654 -0.46509892 -0.16628678 14.622231 -7.0584884 -2.6468177 0.31402025 6.994214 6.0297422 3.80457 2.3273976 -4.1919174 -1.0207596 11.436136 -14.695108 8.268887 10.621446 -5.7888336 3.9903646 -0.80346465 2.243896 -9.416894 2.4684057 11.665926 8.113229 3.6098661 -3.6571605 3.325727 8.595802 0.630813 0.20531276 2.0210536 5.834565 6.015295 -6.321135 0.13702036 2.371073 -11.691317 -0.88903 4.288044 -2.6011562 -10.361886 1.3914839 -0.6806853 1.8067259 8.874 -1.6180456 1.2033108 -8.269349 -7.014638 -1.379161 -1.510755 -5.4865108 5.0862966 -2.1744869 12.361998 5.410846 -3.9679177 -7.6948633 -0.28094226 3.5023255 8.122625 -3.2439377 -1.3227069 -1.3969386 3.806025 4.2818427 -4.6440563 6.3372755 -1.9290104 2.0617692 -13.138847 -4.096633 4.5485063 1.5059998 0.4727003 -2.6769652 2.223272 1.0189962 5.886987 -4.491217 0.67259187 3.354547 -5.084517 -1.1974084 6.7744184 -1.0606687 0.21847369 0.31892332 3.4639091 -5.046673 2.7704988 7.807865 6.1650834 0.4037404 -1.2376727 -2.684699 2.4491847 3.4278781 0.04136911 -0.27964428 0.5360411 -7.112593 3.0415573 6.8079457 4.2947445 0.45507467 -5.99821 -3.3896866 7.736627 -11.777778 -9.129612 -3.118033 -3.61293 -5.402875 3.286128 -2.8507667 1.3617743 -3.4095502 4.594181 4.674263 7.2858853 1.9197364 -0.8174733 1.3326083 -4.747675 5.909444 -4.9587407 -4.0103045 -0.24774599 -11.091206 -9.711259 2.647704 2.719945 -3.1222594 4.605685 1.5422397 -7.0629544 -2.5612776 4.7136497 8.886932 4.97735 3.9970403 -5.7697973 2.0948036 5.720377 -8.747311 -3.7160294 -5.9586825 -4.4106536 -5.0623198 -2.6895502 3.1890557 -10.589385 -2.6218362 -5.275289 0.7517644 1.377771 6.8510113 1.0558087 -6.0313 0.88599694 6.7554436 15.213611 -4.264653 4.1364055 4.144535 -2.4804108 2.0635395 -13.587668 -6.3861117 -5.6067777 11.612827 4.87138 -8.582224 -2.8117347 -4.909428 10.155795 0.97993743 -0.3001162 -0.63815564 11.53743 -3.3944936 4.9923983 -9.781494 0.7576695 -6.3452363 0.5255325 7.18236	(+)-sesamin is a lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 1,3-benzodioxole groups at positions 1 and 4 (the 1S,3aR,4S,6aR stereoisomer). Isolated from Cinnamomum camphora, it exhibits cytotoxic activity. It has a role as an antineoplastic agent, a neuroprotective agent and a plant metabolite. It is a lignan, a member of benzodioxoles and a furofuran.
97535	1.0672212 10.253631 -0.066077426 -9.032521 1.5867478 -13.895315 -4.842399 7.445998 -3.8947346 3.6672153 9.778152 -11.190179 2.12611 -1.5589112 0.017285116 -5.364666 -2.4690034 -0.19589809 -11.112752 7.931767 -10.513015 -10.534387 -4.3428802 -11.425683 -4.8579197 3.7148716 3.9067569 5.379311 -6.376874 -10.097995 -4.396064 -5.192766 3.6295612 8.422788 1.9111731 9.645712 -1.7603414 9.849761 2.6426265 11.247408 -5.5257688 -2.4780216 -0.19011655 0.88088846 -8.973059 2.4782405 5.911344 -1.1977654 -7.0793295 4.3681855 10.879554 1.0449469 3.0558498 8.471053 5.883387 -2.5843248 4.042716 -0.46662813 -4.42263 -1.8294072 0.43311915 -4.323853 5.61318 3.813614 -4.235693 6.1836824 6.2223434 4.9726787 -1.1176738 2.5247583 3.8409657 1.8699216 -4.4329095 2.5238237 -5.7264957 -4.557894 -5.186197 1.2993464 7.728051 4.257669 -7.235309 -10.445768 -3.784468 4.3888307 5.77495 -6.8469944 -2.7731185 5.9334617 5.9431024 1.8903885 -1.6122756 0.3562003 -0.5140603 6.950013 -1.7967117 1.6862243 5.1309566 -6.0374813 -6.2293305 2.0489058 0.93373376 3.6197252 -5.806245 -4.5097456 -3.5375776 -3.1592917 -2.3608325 -3.942911 2.952243 5.0523267 -10.6454 -4.0503836 -6.190815 1.3077425 0.65543044 -3.6677125 -2.3080258 2.7226439 2.5109293 9.022245 5.626994 -1.2578701 -8.546942 -8.3508 8.090676 -6.5400395 11.820939 11.099712 -3.3230336 2.6192985 6.2192063 -2.893847 -7.735197 7.1832547 5.999402 1.1288477 -1.2268523 -6.9346375 15.3639 1.9045349 2.4640775 -2.0783393 1.6317872 9.724078 15.288367 -10.471115 -2.394054 11.601003 -6.360029 0.963057 6.6266155 -3.7029207 -8.001947 -0.75961244 0.054965675 1.6154525 9.196884 5.037603 4.7174625 -2.882828 -11.959283 1.2447609 -7.2944465 -4.451551 4.0909295 -9.459663 14.641085 7.6697006 -9.543876 -4.2999754 0.4831206 3.810516 6.83327 -3.5650222 4.704178 -3.1286106 19.281487 9.1802435 -10.564659 -6.4649796 7.818995 -2.828298 -9.694317 0.78029466 5.485196 6.629604 -8.49064 2.5091019 3.3510625 3.693957 11.096165 8.329005 0.58806384 -7.0572085 -11.469307 0.5722139 4.0435014 1.9263562 0.9096371 -4.3473134 -9.965339 -8.44056 4.65368 6.744287 -1.4507196 -3.0477958 5.592971 0.28865704 7.730903 7.4724746 -1.847715 6.6060815 0.40758443 2.1872754 5.9215946 0.28250122 -8.276692 -0.83432376 3.1436803 -0.52455914 0.9251526 2.012301 -8.232074 1.3531507 -10.373091 -0.3335409 7.713593 -2.3505764 -3.888657 -1.3896073 0.9638534 9.494086 -5.066143 -4.2992864 2.825413 3.5453088 0.38639072 1.9954404 1.4833351 1.0650114 6.052968 -4.329329 -4.086928 0.3092599 2.8674896 -5.997409 5.887071 -1.359253 -8.358298 5.319621 7.340804 8.800917 4.5807443 -0.5592353 -9.102228 -3.3858209 11.936629 -8.304563 2.2740006 -8.10649 4.1328907 -9.46687 -1.7317924 2.0014074 -1.7934146 -0.6627301 4.83523 5.2076106 9.224686 -0.44030127 -0.36077332 2.537596 9.922995 12.368797 14.57346 -3.7489624 3.813005 0.76197267 0.0007980466 -2.8667064 -10.946135 -3.3174706 -2.3819716 3.6883638 9.682227 -1.9794886 2.657876 0.57374233 5.8177214 -2.1163735 16.450161 0.40255684 7.207976 -5.680516 4.6627545 -6.042985 2.033327 0.36521626 8.127753 4.1498632	S-(2,4-dinitrophenyl)glutathione is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,4-dinitrophenyl group. It derives from a glutathione. It is a conjugate acid of a S-(2,4-dinitrophenyl)glutathione(1-).
70678980	4.216873 7.9075546 3.6551003 -0.5083254 0.49798 -11.735606 0.55919695 4.617421 5.7943525 3.6614978 4.320106 -3.6214833 -4.822629 4.2047358 1.5523338 -4.153435 1.0314809 -1.6996906 -11.373958 5.8563185 -6.997176 -8.516317 -8.287147 -2.414448 -7.959853 1.8288109 -0.10744396 3.2085452 -1.6320841 -3.9525473 -1.7038964 -1.116968 1.3166091 4.2839885 9.646612 1.3987018 0.47573566 5.773067 -0.71099794 -0.36888754 -7.8584504 2.0118067 -1.721311 -2.237095 -3.6467762 3.2127204 3.1746502 -0.11106028 -2.441175 3.64961 8.954944 -3.0443134 5.985539 2.0958962 9.003052 -1.8580599 -1.124816 0.4224326 -5.943869 -2.3679628 3.847501 -4.1894803 0.84176916 3.8771017 0.3337627 1.3320119 2.4382837 0.9374783 2.3393126 -4.331824 0.6479322 3.5631623 -6.718987 2.120349 0.12604871 -1.0640461 -9.709155 4.324681 -0.23838736 0.82282555 -2.5829313 -6.094485 -2.875546 -1.9257195 -0.118205875 -0.524353 7.9461913 3.7074327 4.280469 -0.77164125 -1.5193342 0.15695758 1.1075795 -1.134061 -4.0522294 0.2650999 9.395605 -0.10742088 3.053503 -1.0273652 6.24877 2.3760817 -6.538859 -1.4791349 -0.8955648 -0.77863115 0.7256048 -1.9782233 4.529444 4.259362 -6.455142 -0.24405731 1.0231378 0.36609024 9.649174 -0.49822584 -1.9856681 -2.6131878 6.411941 2.304346 8.5883255 -0.37027717 -12.272134 -0.34663624 2.9874735 -9.760823 8.895872 6.329798 -2.728153 5.6842337 1.7676466 1.6417322 -6.313861 6.8745303 10.810462 2.5632117 8.38428 -1.6100029 7.8314795 5.813584 -0.7178268 -0.2804388 -0.34554815 3.455315 11.250711 -5.122211 -1.0121644 10.845414 -5.5964594 1.8160244 6.377093 2.8225605 -7.958609 -2.8910031 0.46519855 4.577489 8.240172 7.0901947 8.215972 -1.7009016 -6.603993 3.2220929 -6.639832 -1.53421 3.1232622 -4.6573806 11.927403 2.6042738 -8.417454 0.13448802 5.957374 7.4485908 4.606121 -3.0087516 -1.7624795 -1.2096108 8.261679 5.0292797 5.76903 -0.75654227 -4.6437635 2.4796247 -4.9074492 -2.1951668 0.05177094 -2.2866037 2.801497 -3.3693943 1.9854089 -0.50480324 2.6011624 6.5408087 1.794133 2.405551 -3.6415317 2.2612708 2.4071183 -0.6667646 -4.1378694 -0.1260613 -5.4199653 -2.727251 5.3201756 8.1846285 4.20745 2.3170576 -0.69354683 1.8139936 3.9143095 7.4026895 0.3714108 -1.8691607 -4.4639783 -0.7835609 -3.8883765 1.4036131 0.19249308 2.2615757 6.6030765 -0.6643047 -3.5403018 -3.34813 -1.3992281 4.333104 -2.1217248 -7.344615 -2.6635015 -0.70668024 0.6957834 -0.36625955 -1.1383016 4.240225 1.0090674 1.2304218 -0.29512694 -1.0452952 8.0427265 -3.4470632 -3.3997817 -2.6578267 0.8841767 -0.74805295 -0.7535707 -2.952008 7.525324 0.8577354 -0.23194784 -0.865168 1.697603 -1.2129076 2.0958917 0.6561785 -0.7408685 0.87857497 2.317033 5.044863 -0.91047335 -7.9322186 -2.419602 0.52220243 -1.5926678 -0.8090932 2.6206527 -1.0948558 3.3766541 -2.7932732 1.3682977 0.32678005 3.3700912 -1.4661334 0.6662788 3.481259 4.820471 -3.9119225 8.798588 6.8372188 1.367753 -8.334783 1.925608 3.9549117 4.708498 -5.0841327 -4.0459867 -1.0401686 4.2631283 -5.935702 -0.30037755 -4.3374634 3.1680043 0.24835782 4.3649993 -0.82107604 5.8502693 -2.2703805 2.8331187 -4.278792 -4.3320003 1.8817127 4.1790605 4.219153	Alpha-D-ribose 1,5-bisphosphate(4-) is a D-ribose 1,5-diphosphate(4-) in which the anomeric centre has alpha-configuration. It is a conjugate base of an alpha-D-ribose 1,5-bisphosphate.
121232677	-2.1278863 5.9084263 3.3939705 -0.5040677 1.2965298 -16.441748 2.0645773 -0.72638893 9.171356 3.6549165 -1.0214931 -4.4121337 -8.621647 7.0066547 4.156074 -1.6936711 4.662194 -6.1543403 -20.704231 9.902821 -6.0253797 -12.502351 -9.485677 -5.192259 -8.541166 3.5557992 0.92893916 5.5447083 1.2939522 -4.924657 1.287743 -1.1172019 2.073016 7.7798567 15.576406 -0.15924004 -4.156287 10.074469 0.15797547 0.51908374 -9.412372 1.2488587 -2.5187817 0.9493635 -3.069409 -0.44909292 -1.0830449 5.395016 -0.3708315 17.532429 5.266383 -2.2521012 7.591048 -0.48627362 12.499826 0.6933925 -3.5031145 7.5500903 -2.5563262 -1.315028 2.2883785 -6.135718 1.4322268 5.316253 -4.4100795 -0.18529406 2.3225453 3.1706212 -0.7818796 -6.62201 0.30577475 4.242851 -8.784138 3.9606085 0.15914169 -5.18497 -13.424174 9.467236 -1.6686378 2.302478 -7.8818645 -5.529883 -4.043492 2.6998222 4.381725 -1.7495553 7.277255 2.310492 6.214863 -2.9435039 -1.507699 0.23986739 -0.8671692 1.6053246 -1.5934415 -4.3377986 5.8916426 2.010542 1.7373365 -1.9826882 8.465422 0.12695405 -9.85108 -0.032659125 7.3354573 3.8187497 0.54147947 1.4593633 1.2012287 4.860875 -5.600557 5.1865816 2.500684 -1.6773069 11.7477665 -7.948041 -2.4605527 3.8120213 8.080189 6.503833 8.7142315 2.9498827 -10.018201 -2.596629 3.5891635 -17.59997 13.709272 5.9324164 -10.324104 6.908179 0.7782215 1.1506864 -9.702409 13.116395 17.734617 4.043138 4.5262365 -2.5559428 12.826352 10.915458 -8.257884 0.7719097 3.6205573 3.227018 17.927351 -5.8830957 -7.3071966 13.921139 -11.64909 2.8491488 7.612753 3.8018472 -7.1804523 3.3465939 -1.8272393 5.3620596 15.243723 8.0101185 16.175713 -4.186653 -14.239716 1.0235777 -6.526234 -0.8065753 5.582367 -1.8735667 22.604494 6.542921 -7.639654 0.35299748 7.406299 9.694203 5.444628 -2.5121882 -2.7491016 0.39339614 10.787718 9.688018 -3.4049985 -2.683643 -8.556379 1.0343629 -7.731885 -0.1924976 2.1399715 -3.3035593 2.6244032 -6.3932114 2.7398422 -0.6417091 6.4671197 5.9026594 1.2232535 5.2740817 0.05613321 5.743972 1.5156333 1.526166 2.508949 1.7660735 -0.045951173 -0.75485545 6.1267824 11.937033 3.930413 -1.9008633 -3.4201548 0.9575576 -1.2964519 6.676866 1.169252 -2.6210885 -6.644363 -4.481225 -3.6790326 7.142398 -1.7140105 1.1107929 3.8488438 -5.4646487 -1.8104182 -0.8728801 -0.023175206 7.537331 -5.1451254 -8.6702585 -9.4490385 2.169074 4.0014563 3.3208096 0.06321723 1.8333815 1.6116353 1.1253834 -2.1640663 0.58714473 10.291505 -0.19307636 -11.551684 -4.767299 -1.8248773 -2.2011154 -1.148443 -2.0190368 7.7492704 2.2804084 0.9975599 -6.419206 -1.8637081 -1.8281739 3.502977 3.3717482 -4.2339315 6.4939747 5.594456 7.279553 0.42745042 -14.028551 -5.2343345 3.681483 -7.100671 -4.678291 1.830579 -1.6504686 3.085321 -3.2033296 7.0997596 3.63065 7.6602993 -1.7632885 -0.6272638 0.2923986 1.9208744 -0.047525376 12.482006 11.918489 -1.2576668 -6.024721 4.7087893 4.582795 0.97786224 -3.532779 0.059551746 -0.8256511 8.762691 -7.208987 -4.9230704 -4.1846685 10.291279 2.9189847 3.4452488 -5.0883102 14.295973 -2.0432255 3.002662 -12.191087 -2.432023 -3.2501023 7.366294 3.6301801	Alpha-L-Rhap-(1->3)-beta-D-Glcp-O[CH2]2SH is a glycoside that consists of 2-sulfanylethyl beta-D-glucoside having an alpha-L-rhamnosyl residue at the 3-position. It is a glycoside and a disaccharide derivative.
56840602	6.646445 6.707546 -0.8492366 -7.6507497 -7.4642935 -8.650953 -8.08508 -1.2495481 -0.25725842 11.752843 18.184528 -14.163482 1.5559684 17.250324 7.3247 -2.150604 16.042091 -2.9931805 -16.725664 6.558255 -6.2033124 -13.765983 -8.270841 -5.614198 -12.315153 1.496383 1.9503332 27.254423 -3.4993546 -9.130994 3.6691298 1.8884598 -1.9440573 8.565639 16.268848 1.5623356 -0.6091898 7.0804343 -4.5891814 -0.7529185 -4.8577847 4.948242 14.305408 -9.123709 -3.7948723 -4.412846 4.5065994 -2.6879475 -1.5680965 6.9201765 11.683761 -7.048943 5.141638 3.4776778 2.3542242 9.639004 -4.1377277 8.255269 -2.6629314 -4.3532877 7.202563 -10.458358 -3.5488563 20.003237 -5.893485 -2.0072105 5.4118958 1.6875374 6.78211 -4.814172 -4.746053 0.9878999 -13.259825 -0.5808582 2.3374372 -5.669008 -6.958818 19.28523 9.195448 9.664619 -5.245394 -3.1431737 -2.5386598 11.035804 4.070357 -8.888482 0.36000648 -8.982047 19.8073 -5.7325172 4.1868033 -5.669 -1.913403 2.6587393 -0.9095846 6.4179606 2.057889 3.5896273 -8.872005 -2.9975038 3.791396 -13.50672 -11.260923 1.049491 5.2394366 10.264731 -8.17757 -15.562116 -2.363989 11.798382 -11.206413 4.4704566 -2.4593394 -3.3883135 11.054662 -7.9054255 -1.0191166 0.95568526 8.407799 15.201932 7.3071775 4.7196317 -2.076682 -1.8840939 14.07387 -21.559206 15.803109 9.06674 -6.6903005 11.320773 4.473041 -0.20325819 -17.521677 3.6101568 13.9605255 5.6829834 3.1562235 2.1510859 17.480837 12.223479 -9.917078 0.35155487 0.94057596 7.7107835 6.807466 -18.439665 -10.009684 6.803673 -8.864337 -0.8112277 -5.910589 -4.222387 -15.455387 7.7349277 7.704907 -0.16752657 5.190289 8.209835 13.99977 -9.006387 -10.459383 3.747918 -5.7621427 -8.362184 -8.951948 -0.64235556 14.931486 8.6769285 -10.289494 -5.643592 2.540829 12.91062 1.0998561 3.0750766 -4.446839 -5.65328 3.1663532 11.367015 -8.854283 -1.0104958 -1.8849158 5.2943373 -14.05449 -2.1036086 9.230972 1.1759448 -9.92247 2.533033 3.2192347 3.9618847 10.360179 8.198679 7.9145455 -9.094588 5.5326715 2.1923885 14.384911 -2.334525 4.5093822 5.886773 4.4823346 2.2226114 8.417185 12.425087 4.4364786 3.6796045 8.275726 -2.9730935 7.377399 6.8063974 -2.363885 -0.495433 -6.955527 -12.548052 5.6857824 2.2305198 1.7043526 -3.4428778 3.2944236 2.9975758 8.528201 -5.2283735 -12.019589 0.040732145 -4.682903 -7.7445283 -3.3590217 3.9812436 0.82720643 9.62822 1.7219112 6.680166 3.1951468 -6.900492 2.225268 3.1458247 2.6990802 -1.7837251 -6.008111 -14.198498 -6.4544168 0.3807599 -5.5097756 1.4068215 -7.5496902 -0.11777356 -3.0949101 5.9853187 -8.226597 -2.4800372 2.8565483 4.1992598 -0.33989125 2.8863993 -1.9950083 8.47526 6.4647737 -6.664712 2.1956456 -1.9221255 -9.20266 -2.984303 -10.794577 1.7432246 -6.7256083 -2.1919327 3.0709295 1.3111583 7.56831 -2.487988 -0.2766858 -7.435504 -4.0039015 16.253496 10.829925 -1.604243 -1.1852014 6.932532 0.48730457 -7.4548383 -20.224955 -2.882086 -5.9273553 4.1506343 3.437961 -8.08932 -10.115325 -1.2856345 14.600108 7.2009535 8.515476 -0.10114564 18.877937 2.337396 -5.1393485 -18.082294 1.2219439 -3.8638937 4.11481 9.624915	3-O-feruloylcycloartenol is a pentacyclic triterpenoid that is the cinnamate ester of cycloartenol. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a central nervous system drug, an antineoplastic agent, a fungal metabolite and a plant metabolite. It is a cinnamate ester and a pentacyclic triterpenoid. It derives from a cycloartenol and a ferulic acid.
14865845	-0.484732 3.8119931 1.441939 -3.1612062 -0.8967683 -4.2869725 -1.0737683 0.93333524 -0.6706055 1.1254452 1.7720768 -3.186059 -2.5030627 0.10174739 -0.34147176 -0.014357522 -0.19028884 -0.7086799 -5.70044 2.3554792 -3.1467807 -3.0423357 -1.1225668 -3.1936371 -1.5404088 0.24061438 1.4532276 1.6371615 -0.7364022 -2.051739 1.3582103 -2.7108016 -2.3470194 1.7542136 3.1414075 2.3887997 -0.7210289 3.3776217 -1.519553 0.8506117 -1.5324826 -1.1380459 -0.9786226 -0.784508 -2.362963 0.3909913 -0.67294955 2.677667 -0.3904838 5.204318 1.9168466 1.4082555 1.6471312 0.29884115 1.2653384 -0.71060735 2.0868747 2.433743 -0.90714204 -2.4541585 0.46177173 -4.1344995 3.5988493 3.5308318 0.23908564 -0.48806763 2.471971 -0.44662845 -0.40040135 0.50207114 -0.10065627 2.3287544 -1.3132919 1.0255291 -1.794414 0.18148641 -1.0845156 2.501327 1.1200536 1.6346616 -2.976755 -0.61825025 0.65521014 1.1387557 1.7994143 -1.7838414 2.919268 2.4288857 5.4578238 -0.15940902 -0.15735415 -0.6406989 -0.6794333 -0.3958897 1.0350925 1.9179772 -0.68225 1.0823878 -0.8621597 0.70217294 2.6077726 0.39516792 -2.8587902 -2.6323562 0.30137128 -0.40589815 -2.3054307 3.9598656 0.03488421 0.9983325 -1.7070243 -1.5201758 -1.9176059 -1.2697773 2.4100804 -1.3791882 -2.4291506 2.465106 1.3340905 1.9825547 1.9722815 1.9509964 -3.8616984 -0.18575093 0.2747472 -1.9967978 2.5760233 4.0166287 -2.289289 0.7875593 2.4100807 0.66736674 -2.7114542 2.279642 3.8465343 -1.1274854 -0.634345 0.3574657 5.9218774 0.09628274 -3.568439 -0.69392586 0.08707444 2.361393 5.2502766 -4.976997 -0.71339226 3.3316655 -2.5921297 1.520703 1.317647 0.10254979 -4.324684 1.8300347 -0.26044402 0.8197659 3.5008636 3.9133563 4.4516535 -0.96242785 -2.785219 -0.21352544 -1.2078038 -2.2938147 2.2098074 -0.15888353 5.6660614 -0.1543799 -1.3129004 2.4060338 0.56976634 3.5410058 1.568157 -1.4230657 -1.8676522 0.5111252 5.2567215 4.264546 -2.9736917 -4.366202 -0.8331503 -0.6859644 -3.567684 1.2417922 1.9861125 0.38344616 0.16263548 0.80750525 2.4283109 2.1477668 1.7548487 3.8552713 -0.9656777 0.54165876 0.37428266 1.442956 1.793627 1.1601312 0.33787334 0.16524628 0.5662744 -0.2608708 1.5765564 2.3390493 2.1257606 -1.7424831 -1.0758718 -1.0502208 0.7809134 1.5627354 1.6926668 0.19083513 -0.27183786 -0.8532722 -1.9519281 1.1482428 -1.8050084 -0.35065502 2.8096802 -2.7529912 -0.5785821 1.2032483 0.84924436 3.4548013 -5.1656976 -0.9060891 -2.003962 3.047901 -1.1005898 2.0113304 0.8200594 1.472392 -0.29359457 -1.3595165 1.8914653 -1.5232008 2.791364 0.7197414 -3.9418466 -1.7038696 0.076499104 -0.5677118 1.4062294 -1.9146388 5.4247603 1.2245828 -2.3260722 -0.8677962 -1.270222 1.8361558 2.75731 2.0594857 -0.27055854 1.283862 0.27291828 -2.7415078 2.2819333 -2.4664311 -1.2649971 1.3550699 0.11509228 -2.6006973 1.4639578 -0.6131389 1.3312324 0.41732958 1.7186816 -0.7268381 2.988392 -2.0305028 1.0309973 -0.09083098 -2.6485605 -0.5959044 4.4451632 4.4511824 -0.87639165 -2.4904704 1.0603809 -0.07111033 -1.5997698 0.6833613 0.23917097 0.28803033 4.4880795 -1.377313 -0.81980115 0.80180675 3.0483584 0.49170536 1.6431653 -0.5763608 4.3847547 -2.9464598 -0.26268435 -5.4859567 -0.85071886 0.06788123 2.1407442 2.2010095	3-deoxypentitol is a tetrol consisting of pentane with four hydroxy substituents placed at positions 1, 2, 4 and 5. It derives from a hydride of a pentane.
135415187	2.529798 5.0974917 -4.363433 -2.1914113 -3.2148988 -4.865386 -3.836956 1.1119704 -5.4078565 4.8583074 3.9167821 -6.0813956 1.8751863 7.4512787 1.1207554 -2.7050362 6.485167 3.029826 -8.94043 5.839201 -4.154019 -5.0236287 -0.87547034 -7.654716 -4.477994 1.1189414 0.070451856 6.159178 -2.9999273 -5.240819 0.5502666 1.2041473 2.8661978 10.655502 5.982283 3.113754 -0.66063166 2.0656915 -3.355988 1.0269465 -3.6323774 1.1192988 3.3881578 -1.4469235 -4.858184 0.6461778 7.3821054 -2.868714 -0.4568963 2.3121765 4.9372263 0.7853204 5.1394897 2.5652785 -0.21109253 4.1962004 0.92154443 -2.0009713 -3.2790806 -3.7849095 2.0575833 -7.409071 1.5186809 11.335799 -2.6425626 -0.5442275 0.5280094 3.251339 -2.9948683 0.31514767 -1.2512945 6.0830197 -8.63084 -2.9303958 0.04230972 -4.913615 -8.365493 6.699848 8.084103 6.435615 -0.553762 -3.3185577 1.2293721 7.649228 1.3288152 -1.3090119 4.975088 -0.01921577 12.696336 -5.4881997 -3.2470703 -3.690783 -0.42559236 3.0269945 -2.7167015 7.3841615 1.1749338 0.395798 -1.8491864 1.6170287 5.72364 -9.263452 -6.5111885 -2.9894114 5.381254 0.8931983 -2.5310748 -0.4165808 -1.4994508 7.658075 -2.8717878 -3.0605922 -8.492923 -6.436287 5.5236864 -4.736349 3.5974658 2.6101327 2.3560889 8.512759 3.7329364 -2.1114182 -5.2573385 0.3498557 7.407846 -11.499322 11.365633 6.906726 -0.9145694 8.177127 6.0343256 -0.9096393 -11.958734 4.2775617 12.9697075 0.32779264 1.8792626 0.09560783 7.7168837 6.072771 -7.687213 0.9970561 0.47901276 4.0337076 12.2088995 -9.030142 -6.9675684 8.889704 -9.745342 4.670896 5.050221 -4.379813 -11.480682 3.6605217 -4.204041 -2.1923714 6.580303 5.053664 6.201346 -9.958043 -4.47468 0.50790423 -10.211661 -2.803064 0.8584107 -3.4933224 15.879944 8.436483 -1.4213823 -2.4852037 -0.510395 5.2260995 7.6666794 0.96498305 1.065053 -3.1660435 9.050705 8.69601 -7.4528823 0.008381963 5.3538814 -1.9005888 -7.1044765 -2.7663345 6.4712205 -2.3542588 -3.847854 3.3319156 0.9500863 1.0926367 11.0864 4.2256217 2.1868417 -3.2611926 -0.78131306 1.1600884 3.374861 0.52339596 1.0983051 0.2160206 3.6104994 -7.148714 3.848202 2.9101844 -0.4613765 1.0708232 0.95744216 -3.4956818 3.3512638 2.6072586 5.1304746 5.78239 4.1381755 2.3406553 6.491992 6.1823215 -3.324161 0.5300879 0.20158237 -2.1107416 5.346307 -7.8136997 -3.2586086 -1.2745805 -12.861149 -3.3788428 0.5813969 -2.6657481 -2.0500078 -0.9349994 3.8965528 5.998574 1.1558273 -2.8289256 0.9248929 2.035248 0.50391704 1.49021 -0.9826198 -2.7373571 2.054729 -6.755265 -2.7418542 -0.123134464 -0.008728839 -1.3844823 3.2585778 -0.35571453 -4.581311 1.7573057 6.634855 8.652711 0.27478278 3.020331 -2.715964 2.095441 6.845666 -6.214361 -0.30067885 -6.8407426 -2.5860977 -4.108235 -9.166869 -0.08902247 -3.9034004 -2.224865 2.9308503 0.9112452 7.8043637 4.0344834 -0.96572846 -0.9453776 1.1122565 7.757448 8.784966 -3.4252934 -1.0065209 1.8323734 -2.930544 -4.0264187 -7.57682 -4.6002 -4.9991055 4.716393 5.461292 -4.4098434 1.4148563 0.63927704 6.1893826 2.008861 7.3632927 -3.6347473 11.111716 -3.5668824 0.38727546 -12.755533 1.7448707 3.3659673 5.3032537 3.2456443	Agrochelin is a member of the class thiazolidines that is (3S)-3-hydroxy-2,2-dimethyl-3-[(4R)-3-methyl-1,3-thiazolidin-4-yl]propanoic acid which is substituted at position 2 by a (4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl group. A cytotoxic antibiotic, it is produced by the fermentation of Agrobacterium. It has a role as a metabolite and an antimicrobial agent. It is a member of thiazolidines, a member of phenols and a 3-hydroxy monocarboxylic acid.
91860690	-1.5673527 6.76233 3.248052 0.60338986 0.6488757 -16.659203 0.44489938 -1.0270283 9.434203 3.4935455 -1.5668329 -5.4654202 -8.881015 6.610271 3.745638 -1.8739834 4.1201262 -6.507534 -20.503036 9.4035015 -4.4153347 -11.745809 -8.724635 -3.8161387 -7.773824 2.9304173 0.6038239 4.0366607 1.3706875 -4.3024297 1.6582012 -0.85557175 3.2992697 7.838527 14.8641815 -0.76927364 -5.2447596 7.541721 1.463136 -0.12007804 -10.175194 2.4993904 -1.2827832 1.7134626 -2.7154002 0.81305194 -1.0001948 5.7512407 -1.068523 17.023598 4.745233 -2.6142666 7.172597 0.02220925 11.165715 0.90006316 -3.3860571 7.236538 -2.9043202 -2.2262957 2.4048216 -5.997996 0.85878104 4.379626 -4.536767 -1.0236169 2.4525223 4.3248215 -2.0989082 -6.6767697 0.9112508 5.2848616 -7.2170963 2.9733195 0.8226115 -5.6293426 -12.14983 9.974946 -1.5564116 1.7847718 -6.2723503 -6.1408105 -4.391534 2.3954618 3.9680104 -1.389394 7.942451 1.8106526 5.8505054 -3.4589996 -0.45201337 -1.061685 -0.8408066 1.6183724 -0.9905205 -4.220965 6.3187613 3.2542021 -0.17320588 -2.5541167 8.104161 -0.16946049 -10.89847 0.2261209 8.295123 3.5977666 0.38942236 2.651426 1.576436 2.7999153 -5.4937944 4.8586216 4.4871855 -2.5055804 12.968983 -8.294929 -3.1478982 3.514065 8.177868 6.564276 7.892869 2.0097482 -11.281427 -2.3334928 3.6852138 -15.1432085 12.495017 5.914316 -10.827093 6.0250344 0.18529835 2.7864952 -8.626762 11.990785 18.307833 3.3463964 5.451117 -2.448383 11.239508 10.434641 -6.932269 0.3947032 3.9099433 2.9203448 18.124779 -4.375759 -7.666296 13.490952 -10.567868 2.8849692 8.396099 3.121388 -7.0062385 2.75906 -1.0396967 6.0092816 15.124228 7.7518554 14.797099 -3.9026418 -13.446123 0.67385375 -6.3178306 -0.6101816 4.689912 -2.2494502 23.470568 5.4229984 -6.5192986 -0.34548742 5.922761 8.547548 6.732609 -3.177776 -2.2798693 1.4522161 9.595333 8.672681 -1.8653163 -1.264837 -9.419427 1.5468898 -7.995652 -0.97739404 1.7733442 -3.3201334 4.225672 -8.168822 3.0939918 -1.2901068 5.305127 4.503585 1.3433046 5.72405 -0.49863997 7.2574887 0.9114349 0.8722531 1.527131 1.3820926 0.99572116 -1.3408556 5.1140757 10.157152 4.854509 -1.1055123 -3.0729928 0.6711757 -0.26586935 6.668726 1.903261 -0.92502797 -6.733755 -3.1105924 -4.1687517 6.6251802 -1.242879 1.200833 3.8501215 -5.825486 -2.2429214 -2.7579846 0.60130477 8.161207 -3.1144314 -8.777277 -8.908926 0.5446725 4.104355 3.217261 0.18476675 2.0236704 2.8249953 2.7962842 -2.466395 0.9399461 9.726334 -0.17900094 -10.311485 -4.7201443 -3.7920306 -3.0326006 -1.4468923 -0.56333125 6.6411347 2.5306194 0.7310642 -5.607981 -1.3967601 -1.4688714 2.7904348 2.5590684 -5.883625 5.4260106 6.633368 7.792779 -0.033929087 -12.717703 -5.310116 2.8800356 -6.571696 -4.5957575 2.4318762 -0.401516 2.1101112 -4.067006 7.3477526 3.9454372 7.4669123 -0.7553506 0.46037543 0.98830575 0.24375945 -0.090657204 12.285839 12.413216 -0.19435392 -5.5927515 5.352453 5.1262097 1.8390528 -3.6787927 1.6784817 -0.63562995 7.716074 -7.612946 -5.2539263 -3.1921442 9.813457 3.2983558 3.0774767 -5.119293 13.933441 -0.9392376 3.6949189 -11.163456 -0.8716252 -2.7295299 6.2655945 3.3135245	2-amino-2-deoxy-beta-D-glucopyranosyl beta-D-galactopyranoside is a glycsyl glycoside derivative that is 2-amino-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group has been converted into the corresponding beta-D-galactopyranoside. It is an aminoglycoside, a glycosyl glycoside derivative, a primary amino compound and a glycosylgalactose.
11968848	-3.2454462 4.351851 0.15860228 -2.949967 1.0874052 -15.557809 -4.00031 3.2887259 5.2036023 1.699223 7.6702085 -11.004146 -3.578179 15.140534 10.041051 -0.74106544 8.136505 -3.1175013 -20.894722 9.271378 -5.944087 -11.871998 -3.4142172 -7.926271 -0.17998114 -0.29052186 -0.33812195 9.506105 -2.478101 -3.370528 0.15093246 -0.8945008 6.131485 6.282989 6.989643 3.8742092 -1.471948 5.4465322 2.6439805 -2.8646533 -5.011322 2.2729654 -2.1347415 -7.0983095 2.632449 -1.1421919 8.300456 -1.5855335 2.9840422 15.745548 7.964767 -0.7931266 5.463945 4.7964954 2.7131882 2.9890573 -8.506976 -1.3469388 -3.90027 -2.224214 -2.5570917 -5.4087358 -1.8586872 2.454053 -2.5102408 -1.6246622 2.3041852 3.7679741 -2.7229338 2.7981071 4.733362 -0.60094696 -3.1846821 2.781551 -2.7882676 -7.877607 -12.1459675 15.795692 8.03406 8.07461 -1.1369919 -7.4054637 -1.6074919 0.28774834 3.1276934 -1.2379762 2.5667741 -1.4779986 12.885071 -6.181657 -1.5002489 -7.9150734 -1.0955309 0.22171187 2.2628043 -1.1866663 4.6148705 1.6539488 -5.6569085 -0.065570064 3.221674 -8.508405 -12.515678 -1.9550613 9.262165 3.4974315 -0.530289 -3.0082605 3.7723408 -1.5454876 -7.65911 1.0539665 -0.58302975 -0.95787156 13.188636 -8.342464 -1.2427751 -1.4133884 6.9160523 11.180843 8.520003 2.0111933 -10.527004 -4.5466866 10.268313 -13.077146 9.538416 8.151211 -10.478836 4.3815227 2.1571171 2.859927 -11.804587 4.725541 18.933992 8.437342 0.030551821 -5.7665806 9.032117 12.957654 -6.815182 -2.6655674 -0.6906615 7.7882957 18.800098 -9.041888 -4.004544 5.7266526 -10.527101 1.0516585 12.6738405 -2.1751385 -18.213572 3.9613917 -5.693094 6.0105414 12.584872 4.7478294 5.6064253 -9.983263 -8.246857 1.0315131 -4.224316 -4.7190266 12.703663 -3.802209 21.459045 6.7926836 -4.3219514 -4.69922 2.5580616 6.42131 9.963286 -4.463644 0.3131021 -0.084478095 8.689926 4.1057014 -4.8451204 4.0269494 0.24567658 -2.0004086 -13.499667 -3.8780525 4.341818 -3.9195027 -4.358945 0.83383846 0.14941621 1.2255692 8.279314 0.823638 1.4649519 3.7990174 -8.119276 2.106127 4.5808816 -1.9806179 -2.246812 -2.3956478 2.0006042 -9.584229 4.521193 7.2577515 0.07507928 -1.6124599 -3.2126102 -2.3135967 4.171142 4.464089 -1.8785554 5.4820786 -3.113444 -1.6836153 2.3232536 3.8188314 -1.9321165 5.054038 -0.023906745 -7.0672812 0.44715333 -9.048363 -5.4850283 0.89846087 -7.299366 -5.577052 5.2053432 -2.372651 4.2420816 -4.881601 4.4639335 9.968877 4.3768506 -1.4703068 -6.368654 -1.0182052 1.7677466 1.2232012 -5.286512 -5.2809887 -0.29443264 -7.708262 -5.9983253 -0.5458945 6.1234837 -0.7936843 4.008423 -3.176515 -3.3865294 1.4877611 2.2064538 7.9102864 0.994116 2.4931023 -1.3749871 2.0944452 2.9213448 -12.270995 -0.5311127 -5.727601 -2.9569602 -8.060794 -4.2506404 5.0777855 -7.8330197 -1.8030026 2.3302038 1.7651457 3.9766998 5.2816253 5.5314054 -2.5474858 -0.83726203 12.475495 15.030571 4.2363343 4.9330735 2.7193437 4.999856 0.4647395 -8.740303 -8.508528 -4.7583804 6.085411 9.397723 -9.095916 1.2619214 -1.3117385 12.670806 4.2120724 1.5690969 -0.97122633 13.162143 -2.0129328 4.2904 -9.232081 2.6848278 -4.2974114 5.3124475 4.932321	Quercetin-3-O-alpha-D-arabinofuranoside is a quercetin O-glycoside that is quercetin attached to a alpha-D-arabinofuranosyl residue at position 3 via a glycosidic linkage. It has a role as a metabolite and a plant metabolite. It is a quercetin O-glycoside, an alpha-D-arabinoside, a monosaccharide derivative and a tetrahydroxyflavone.
56926294	6.6942105 13.886461 -3.187031 -3.2964475 -5.7491155 -15.071238 -8.758461 -1.2354927 8.4133005 8.817612 4.7009726 -8.990094 -5.4410887 20.986647 1.9787675 -1.520246 14.235104 -4.445135 -21.572664 12.691566 -8.782966 -14.895114 -15.338963 -5.935455 -14.286032 3.6430779 3.2443206 20.32093 -0.41214183 -6.8876333 4.02788 0.7508197 2.3904705 11.33029 19.8726 0.69225174 -1.7170484 7.0511336 -5.6682553 -1.3453074 -10.119711 3.1502573 10.109624 -1.7383242 -1.653949 -6.761027 5.3327785 -1.5989887 -2.2071266 14.494455 10.404457 -5.0090733 8.681352 0.52184933 7.3371234 7.0578356 0.83590233 6.812102 -2.495301 -0.017700054 4.5028358 -10.335852 -6.916655 10.839614 -4.7033243 -2.0753884 4.466322 10.263775 0.5767868 -6.467487 -1.7840344 6.231123 -7.094818 -1.0532213 5.248224 -8.908028 -12.366765 19.421576 6.9756474 8.76362 -7.076977 -6.982155 -0.54814315 9.030655 5.5305543 -8.114033 8.092424 -4.2233906 19.176888 -12.083035 1.409664 -4.0664535 -3.1647232 1.8766321 -5.3558826 3.6506329 2.7302485 3.351308 -4.3018217 -1.9558936 5.9991665 -13.964 -17.708345 -0.5807417 13.338059 6.065033 -6.1485486 -4.7542176 -5.650876 7.740815 -9.781064 3.5949616 5.811912 -3.7357314 16.244223 -11.574338 -3.210002 0.6780733 11.964594 12.915631 8.567256 4.0428247 -10.594798 -5.6846004 10.384027 -20.733376 19.035927 7.4859104 -11.14624 12.258047 6.177916 3.478358 -16.174742 8.059404 24.105562 6.292791 9.961257 4.6306787 14.978903 17.48021 -10.083366 0.2972488 0.7253616 8.066118 10.64283 -7.8646164 -10.967562 13.462464 -10.878424 1.9005916 3.6281729 -1.4682165 -15.961283 5.007176 2.7378957 -1.7066928 16.164808 9.059551 11.822085 -8.917945 -16.021317 4.554885 -10.634879 -6.5050282 -6.815294 -4.7174273 23.77157 5.6428275 -6.9158044 -3.0625937 -0.23856029 8.126102 7.656988 -1.7412225 -5.9847302 -2.687147 5.4588604 14.547826 -2.6052163 5.7586117 -5.4905305 4.964392 -13.838166 -2.2204194 4.7272243 -4.348917 0.88045716 -1.5697701 4.5719075 2.2587328 8.958332 9.89277 6.8118153 -2.7934427 0.06309263 6.14372 7.106143 -0.38267922 4.656398 5.23148 4.446515 -3.933712 7.368652 14.383698 7.2447476 6.826549 -0.13811734 -3.379412 2.5086472 8.108177 3.8953013 -0.7607757 -5.7412004 -6.3702297 -1.0198615 7.9852843 1.1851876 -3.210246 0.31783623 -2.538596 4.201887 -10.596491 -4.0371003 6.5564294 -3.1250978 -11.403651 -4.054809 -1.4469967 0.8668058 3.4740736 1.3167886 0.8407008 10.010528 -0.8684058 0.9565231 1.5523072 8.904944 2.2108886 -5.118884 -9.788936 -8.427489 -8.758122 -9.178318 0.5896005 1.6038188 -0.4143263 2.0962744 1.5279108 -1.5441414 -8.088672 5.723546 5.490827 -3.9028218 6.626855 2.9150229 9.955842 8.285605 -12.070001 -2.915234 2.439627 -9.683751 -3.0386455 -3.954041 0.68107873 -8.464 -4.6877065 5.824642 -0.46241271 7.4364324 1.3345613 -1.0167713 -0.69006735 -3.5867386 9.635298 14.858441 4.4155083 0.19182818 -4.119056 0.7395595 -4.5871835 -13.720514 -6.068956 -0.7397666 3.7119102 8.155135 -13.356032 -15.531447 -3.8443265 18.879251 6.2028875 0.85544014 -3.3827877 22.634583 -1.5301454 -0.15927362 -19.7037 3.6010623 -6.2325892 2.8199701 10.216568	Withalongolide M is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a delta-lactone, a 3beta-hydroxy steroid, a monosaccharide derivative and a steroid saponin.
56841657	-3.743397 5.977098 -6.11666 -0.37629548 2.1440828 -1.631809 -14.950597 -1.5650276 -4.0262537 5.127847 10.664922 -6.0835056 -1.9032843 11.402961 -3.064043 1.3201756 11.387732 -4.040019 -17.955952 8.394534 -13.730699 -0.8187516 1.4199821 -9.03371 -7.699688 0.20133813 1.5138355 8.162081 3.6729038 -3.3584836 -4.74106 2.2091675 7.9828506 12.474253 0.06764816 4.7264543 11.777259 2.538021 1.6440461 -3.9580212 -4.8714037 -4.6431885 -1.6290832 -5.59817 -8.835348 -5.0696325 9.795705 -9.22349 0.37476277 0.31994745 8.099922 6.5267444 10.443218 2.0640752 0.31532013 7.0057907 -0.33116174 -6.653162 -7.4938498 -6.234826 5.0133414 0.695328 3.2203493 4.5679574 -1.0670621 3.6910567 5.1779904 3.4486718 2.4420955 5.7899776 -0.24451424 9.277654 -2.6001115 -0.5628946 -7.430561 -2.2727315 -0.80159605 3.707745 15.794366 3.2997274 6.5935616 -3.8324616 -1.7887648 4.0425315 3.5886884 -5.9012527 2.5402992 2.3369439 14.687849 1.089822 -10.326533 -13.119155 3.1718748 1.9302508 -0.86650074 3.6753705 6.060636 -2.0734916 -5.675265 7.2246194 8.831322 -2.1609166 -2.0833857 -1.607647 -4.2750654 5.482181 1.3438709 6.1352553 1.1840208 7.8318095 -6.704165 -2.3006968 -1.4220773 -5.7946906 -2.846494 -6.178549 -6.4351597 2.8500202 1.2591857 4.9472995 8.346093 -11.302972 -7.580765 -4.275111 1.2892755 -6.430093 13.336292 7.666311 -0.13512033 7.884819 6.6556315 -8.060013 -16.195242 9.96334 12.07312 5.6232195 0.027937755 -5.576658 5.601662 4.152222 -1.609824 1.8207905 8.146768 10.808668 10.368306 -17.269018 -9.473858 10.262259 -12.727096 2.055204 2.7429423 -8.584915 -6.2513585 7.809961 -0.99385107 -3.693023 7.3324904 7.862444 -1.8265977 -4.0997066 1.4328467 -1.0913993 -6.5491824 -1.2688348 -2.4375358 -8.491503 15.25435 2.1180284 -4.090653 -4.292145 -6.955642 -1.9329537 15.118371 -4.0319595 12.593158 -10.516793 11.521419 -1.9512216 -4.4852343 3.499798 12.25712 3.558978 0.13915135 -6.187337 12.732072 1.3225996 -13.368193 3.9009063 6.0792184 4.2647133 19.888634 4.6935453 -1.2430755 -10.798039 -3.162536 -2.83762 2.114161 -4.6874313 -0.9591137 3.6901548 6.2558904 -3.5386145 4.491485 1.3324001 -3.0140066 2.3725693 -6.47586 -5.839099 8.320332 2.1267145 -7.064068 12.429279 4.4656014 6.4999795 11.690942 6.123972 -5.470705 7.198856 -7.8037534 0.73219824 9.489986 -10.042738 -8.3449135 -7.8653526 -8.612775 -0.88025105 3.643418 -7.580604 4.14936 -0.8422476 4.678763 18.050957 3.1743193 -4.227889 0.48227087 6.83479 -2.40433 5.73742 2.509791 0.6422057 3.373969 -6.68265 -2.5360115 8.175822 -2.8357065 0.11948835 10.739103 4.35536 -10.909944 1.6725558 3.2074711 12.057182 15.382202 -0.024754286 -12.036023 0.36883852 6.3405237 -10.377595 3.768962 -6.972242 -2.8344924 1.1560757 -6.0248747 1.4687271 -8.466788 -4.6484036 3.2212121 1.9121976 4.3617806 2.2890034 3.6955175 -2.1117427 7.9804726 10.794013 20.404905 -10.08363 2.9795146 7.306692 -2.7672594 -4.445369 -16.260172 -3.83358 -14.854802 6.073835 6.385835 -0.1047737 -3.136326 -9.305053 0.51008624 1.6814882 8.9979725 6.5201187 9.171097 -6.391279 6.913407 -10.042592 1.0368322 15.292442 3.0416427 4.428292	1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(2-methylprop-2-en-1-yl)amino]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and (2-methylprop-2-en-1-yl)nitrilo groups, respectively. It is a dichlorobenzene, a member of (trifluoromethyl)benzenes, a member of pyrazoles, a nitrile and a sulfoxide.
442292	0.1677756 3.9208198 -2.1653295 -1.0530423 -5.343479 -4.017536 -3.2468648 -0.8129037 4.3163533 5.810475 2.8033442 -1.8785012 -2.0469491 6.5901027 0.95047796 -0.8196664 9.119824 -1.9550302 -9.070113 2.5933187 -0.6128161 -10.983229 -8.837252 0.55571413 -5.7660203 -0.15846767 1.915674 8.295 0.7041557 -3.7447739 2.215299 -3.031017 0.14196393 3.9764721 7.388795 -0.67498034 -0.32678363 4.5200057 -3.7402108 -1.5753479 -3.3268027 4.8461084 6.930915 -2.2867346 0.07872835 -5.5492587 0.24742389 -1.6521175 -1.8454012 3.7953868 6.750801 -4.223895 5.209387 0.9683182 3.2261612 5.941345 -4.0331287 4.763299 -0.4177315 0.5552015 5.351435 -3.6036706 -4.086453 10.807568 -3.0281403 -0.73006546 5.2920384 4.6182175 2.9837844 -1.4873283 -3.0503688 0.29692698 -5.356941 0.8589906 4.2002068 -1.8109876 -4.3888645 8.226808 3.4770665 4.6260276 -3.3077676 -0.709895 2.0549552 4.249283 1.0890237 -4.611692 2.8648868 -2.7958486 7.4905896 -2.4461975 1.4283794 1.4321707 -1.8935027 2.043405 -5.0304995 1.6952819 3.031884 1.8717068 -1.7246791 -3.2243516 3.1784132 -6.167196 -7.768662 -0.07887485 5.923552 3.9871607 -1.9154749 -4.5296345 -1.9588337 3.2745633 -3.2013342 2.123311 1.1902131 -1.2716177 7.9227204 -4.31904 -2.17155 -0.88521713 5.3158607 5.3030205 1.0148147 1.483647 -4.000075 -2.6497068 6.3507233 -10.227453 7.911784 2.4327776 -3.3829966 6.634498 1.204217 2.2965882 -8.772328 5.802968 12.547333 2.1198473 2.9097543 1.3264194 7.0360394 7.351621 -1.9325187 -2.1395268 -1.0465876 3.4756722 3.5804543 -5.9680614 -3.7202108 3.6545055 -6.0253263 -2.891739 -1.0263371 0.19246101 -7.9786344 3.52849 3.9625692 -1.9603821 6.0035315 3.5039487 3.3406315 -4.450347 -5.6479883 1.5338248 -3.0590556 -3.3863688 -3.8346403 0.08616012 11.331274 4.741814 -9.237372 -4.4736505 0.60041386 3.789829 4.3649945 0.17354403 -4.3745356 -2.3428125 3.6033895 6.4785876 0.22920392 3.7558236 -4.1136084 1.731049 -8.026157 -1.4136852 2.0897949 -0.36191157 -4.7962112 2.3801408 3.9995887 -0.9041685 3.5904486 2.427311 1.7030274 0.072441004 2.7086382 0.2713862 7.8859997 -0.09579788 2.5617573 3.8791513 -0.5466206 -1.9583478 1.64055 9.200799 2.2944355 0.6550667 4.1566377 -2.4309597 3.6481767 3.8312087 1.8636643 -1.1571584 -2.4760034 -7.2392626 0.5391175 2.2471597 0.9416012 -1.1713346 0.8812084 0.80596316 1.0796102 -4.953916 -3.216693 3.0040298 -4.4589224 -4.364685 -1.2618036 1.5316573 1.0503293 3.1874995 2.5572069 1.3296548 4.482114 -0.6569258 0.53839284 0.55890536 1.016145 0.41265565 -4.1878667 -6.865959 -1.5012467 -2.5090814 -6.8194222 0.4620326 -0.20685628 -3.5051777 -0.4576066 1.1147382 -4.1461806 -5.6983786 4.738272 2.3290906 -3.2903562 2.8014889 0.68661696 4.7169914 3.390507 -3.8591464 0.08576885 2.015105 -5.107022 -1.9105064 -1.3537301 -0.74083203 -4.1135015 -2.277416 1.3869032 -0.31777614 3.3002675 -0.275301 0.71083874 -3.2250981 -1.4662976 5.5901556 6.2928214 -0.08001953 0.23413396 3.2985818 -2.0027564 -0.70007724 -11.506569 -1.5721273 -2.3032753 5.489348 2.3467906 -5.7564235 -8.928062 -0.672266 8.070545 2.9323502 3.2221358 -3.8315585 12.361948 2.250339 -2.6391501 -10.922681 4.5833464 -3.4452472 1.1371778 6.3566723	Picrotoxinin is a picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has a role as a plant metabolite, a GABA antagonist and a serotonergic antagonist. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone and a picrotoxane sesquiterpenoid.
52921623	4.994682 6.3831997 -4.1655374 -2.2006133 -4.739629 -6.7671323 -6.245503 -1.2573327 0.8220969 8.22196 8.032559 -8.1971655 -0.34300858 11.950037 2.2757976 0.9588707 8.993073 -1.9677236 -9.851209 7.525769 -7.987352 -7.990079 -8.730965 -1.7215061 -8.869339 2.014774 -0.8238538 17.135628 -1.457205 -6.785672 0.005776167 2.1358826 -0.9536356 6.202665 9.675219 2.07299 -1.5647627 4.5595207 -5.073498 1.6205177 -6.0129266 2.5893595 10.149784 -2.1097627 -1.7811247 -3.6869786 4.6646233 -4.0400205 -2.9612727 4.9774 5.8729773 -3.5113597 4.8425694 -0.26717108 2.3686936 6.0194287 1.2548587 4.7949886 -1.9822326 -0.24770433 4.7018504 -7.7817564 -3.1374986 9.525168 -3.9025993 -0.516176 3.147262 4.6541567 3.0698502 -2.7467933 -3.6240737 2.8595898 -4.7394247 -1.0878136 4.6739063 -6.2023344 -2.8933086 10.576004 4.8625455 5.730744 -2.719286 -3.04297 -1.2058432 7.5740647 2.000121 -8.062279 4.1172266 -2.7774978 15.314304 -6.1592298 3.3537033 -2.9638777 -2.9511366 3.04108 -3.2321668 7.4914355 -1.361532 -0.30825603 -3.7948196 -1.5584755 0.104463324 -10.639037 -9.639699 -1.2201945 4.173788 2.872151 -7.860091 -8.959883 -6.951734 8.742623 -9.347687 1.0283065 2.9932148 -0.25460714 6.000047 -4.4416 -0.79016685 -0.7661336 4.2398596 7.7549186 3.1881435 2.9522374 -4.943512 -3.3564906 7.4606366 -10.813386 10.796023 5.9940767 -4.0688725 8.833039 5.758529 1.9409047 -9.636762 1.2757521 8.163903 3.5516977 5.9203634 4.8782263 9.691449 7.1114435 -6.548612 1.9068122 -0.4927009 5.274577 0.3123758 -6.5194435 -6.259392 5.0499873 -3.5034912 0.26907596 -3.5579085 -3.5990093 -7.233297 1.7680699 4.825649 -2.1022334 6.5027504 4.4040003 5.91913 -3.3940477 -6.2020473 2.8891716 -8.2356825 -5.0901384 -11.241995 -4.1864185 8.9020815 0.9846041 -4.30279 -1.8113123 -0.62531555 3.0247304 2.3650022 1.8962796 -2.6983469 -4.0046377 0.7612552 7.973843 -3.1399689 2.326256 -1.3893843 6.705957 -8.635493 -1.3079003 6.7513127 1.5028743 -2.6212695 2.1075826 2.020677 3.4298887 8.923359 7.352829 7.0622373 -7.559592 1.2604427 0.7764135 7.7925587 0.6513237 1.375593 1.6202916 1.8134155 -0.5394135 6.088375 7.0471463 5.3913817 7.5523396 3.39903 -0.5907205 1.7055693 6.1882386 -0.84789586 -1.315728 -3.9188683 -5.465223 3.6795464 1.8295428 0.005903393 -4.770177 -0.72823405 2.0518258 5.2358522 -6.066856 -5.1164484 1.2212753 -0.23765187 -5.962965 -1.5238637 1.1654823 -1.1257472 4.110164 0.21586907 -0.39885592 4.80795 -2.8226845 2.8738682 3.4492261 4.324247 0.69692475 -0.9368913 -8.083318 -6.087513 -1.8227249 -4.5331154 3.3377275 -5.635117 -2.7739024 0.7726523 5.1697 -2.4791043 -5.315846 3.7940347 0.84730643 -1.8864129 2.027148 -1.7960385 6.263948 5.8591866 -2.6003814 2.4054375 1.8457924 -5.855009 1.4082198 -4.836051 1.1849167 -5.8149014 -4.1233444 1.2218724 -3.26953 4.0862904 -1.1625925 -2.1558306 -1.2219597 -3.4287245 8.035244 9.701446 -1.492916 -2.0669456 -2.8612697 -2.7753758 -8.124073 -10.166969 -4.339173 0.7730566 2.0464668 1.3502939 -7.383961 -10.270142 -1.5095863 9.061972 3.318187 2.5328777 -1.4160634 11.762228 -1.1534059 -2.7100039 -10.016514 1.2537459 -2.6484993 1.5427353 5.370557	(20R)-20-(carboxymethyl)oxypregn-4-en-3-one is a steroid acid comprising (20R)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function. It is a 3-oxo-Delta(4) steroid, a steroid acid and a monocarboxylic acid.
10341722	-2.569426 4.955788 -3.4447365 -4.8385763 -3.3601646 -9.853589 -7.6359286 1.204425 0.8152762 -0.00970719 8.58754 -10.997097 1.0368717 14.1304 5.2610683 -0.24802856 4.5311275 0.24155954 -14.363847 4.871956 -3.433394 -7.268228 -1.8034205 -5.814415 -2.178491 -2.3134358 -1.5520648 14.900835 -1.647091 -4.8265924 4.2039638 -5.4793453 2.6780524 6.2723613 4.076191 5.6408076 1.0270998 3.4171493 -0.6042705 -2.9679794 -2.0275445 2.1909003 0.6729144 -9.917108 -0.10438912 -6.898566 8.058026 -5.061605 3.3635755 7.494603 8.300309 -2.6263685 4.9514537 5.082395 0.57710564 1.1780924 -4.2975736 -3.3715796 -3.6856673 -3.6514735 -2.628481 -4.696583 -1.771612 7.1953683 -1.0122654 -0.67867994 4.8303237 2.9696379 -0.33500105 3.5761325 2.3538876 2.0026999 -2.642632 0.23038238 -2.3752503 -3.4144113 -9.202666 11.688634 10.602132 10.407698 -1.1508799 -1.9657255 0.3577438 2.673969 1.3066795 -4.6926923 0.75152934 -5.228456 15.407554 -4.5407624 -4.248869 -4.94095 -0.20287092 -0.5506534 -0.25571084 5.1271834 2.5928218 3.6097822 -4.405014 -0.1372678 1.4274542 -9.307441 -8.778055 -3.1928425 2.7368214 2.4381843 -2.2820673 -5.6260233 1.6014267 2.392894 -4.052046 -4.8602285 -4.6926546 -1.3185344 7.9887314 -3.0118468 0.9498699 1.3334265 3.5087116 7.762654 3.8072305 1.3743076 -3.073919 0.26643118 7.457227 -12.056069 10.346571 8.139393 -3.6967194 3.9718313 6.443442 1.139309 -12.408652 2.2287278 11.269874 5.193217 -0.9211551 0.1912584 7.2897787 8.511025 -5.1470976 -2.3616142 -4.949717 3.6190207 8.418609 -12.354521 -2.7561216 1.7806988 -8.76889 -0.29887712 4.511004 -3.9861546 -18.0124 5.2442684 -0.4274957 -0.032518238 5.916822 1.677905 1.8837353 -8.102966 -4.733342 1.6704063 -2.4869862 -8.2846775 5.655791 -3.584195 11.902768 7.5173597 -5.032626 -4.192038 -0.4581676 5.5263815 5.5839963 -0.3240505 -1.8575898 -4.0115423 5.2038 5.5158854 -6.738296 -1.3277031 4.0551205 0.3188777 -9.220605 -3.17255 3.7803264 -0.86613834 -8.314536 6.1493926 1.1470648 4.6893845 5.297644 2.5130355 1.1011035 -1.2503892 -3.4328966 -3.7357607 5.4562964 -2.8669918 0.15049428 0.3107747 2.1967754 -6.458172 2.508891 5.5554247 0.52450097 0.62031 0.29529637 -2.9458477 6.37738 3.042333 -0.80610996 3.7557962 0.06341443 -2.7907732 1.3808511 2.8820617 -0.60802805 3.9762673 0.18112947 -0.87422276 3.937709 -7.8177934 -7.132519 -0.51698065 -8.384137 -2.0708697 5.500646 -2.591014 1.2245132 -2.1665938 6.59483 10.564083 3.206087 -4.6250725 2.1772063 0.9838432 -1.0893908 1.2645516 -2.439402 -3.1400895 -2.2489045 -3.9433181 -5.1816816 -0.0012143031 1.9136512 -2.6623833 3.8611207 0.95124996 -5.738934 -1.1110919 2.625434 7.6152735 5.0149755 1.0378217 -4.124379 -1.7213651 3.383807 -3.2421303 0.31783426 -4.661689 0.2752276 -5.484728 -4.234674 3.418041 -6.751528 2.177861 -1.1633399 1.2348876 1.6570765 3.3719685 3.2896595 -6.8112454 -0.11871874 10.868939 11.694066 -4.035726 4.806735 5.8647857 0.3320454 -2.5290525 -14.548747 -4.896763 -7.5728817 9.68573 7.9001803 -4.7434516 0.63367057 -0.58747536 7.707097 0.7916582 3.1980145 3.5242674 10.104656 -6.894332 1.5041611 -10.204518 0.8451442 -1.1547575 1.2442274 7.1532297	AS-186b is a dibenzodioxocine that is the 1'-O-acetyl derivative of penicillide. It is isolated from Penicillium purpurogenum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an aromatic ether, a lactone, a member of phenols, an acetate ester and a dibenzodioxocine. It derives from an AS-186a.
132282485	8.115935 23.789873 5.993748 -11.248613 8.1512575 -31.859419 -4.765663 18.461666 5.8857384 16.56639 18.41543 -18.658134 -2.550336 10.090854 6.6405582 -8.982907 9.342326 1.9169307 -46.41005 17.311842 -23.98217 -24.807974 -21.823992 -26.684082 -21.756556 13.334159 5.1163177 27.207138 -10.509279 -17.718143 1.6074342 -2.5653574 3.9333458 21.475662 30.79414 11.735628 -0.7969785 31.185968 -2.3132272 6.139025 -16.947191 -4.6682963 -5.205717 -8.291133 -24.87648 -0.7877613 5.207148 2.8461533 -2.506557 19.332718 26.272297 -0.1759047 18.363579 12.861216 24.737143 -9.91867 1.3084134 2.437134 -7.6103954 -15.064339 3.5382462 -19.679422 11.074461 27.761225 -1.8966379 -1.8344177 5.452448 2.8619657 8.038949 -2.2965534 0.73537964 7.3209753 -27.085821 15.761821 -1.4055849 1.7315418 -24.027628 17.944977 6.954006 9.133077 -17.716085 -12.232573 -0.38078815 14.852924 5.100486 -4.5555534 15.5299 7.393582 27.128443 -16.659636 -3.0862257 2.7390633 12.589169 2.6692216 -7.0612874 -3.8793824 16.726175 -3.7069824 9.933982 7.317227 17.000689 11.609001 -18.134924 -2.824276 -2.487592 4.291688 1.8902471 -0.15003261 10.126606 30.109867 -23.568981 1.5648291 -15.614326 -4.495944 20.022915 -7.3567247 -6.2554092 6.700504 20.560165 22.111181 27.779253 2.267563 -32.06096 -1.99796 16.307335 -39.490345 37.6399 23.516731 -8.880735 27.108868 19.894203 -4.708132 -25.062088 26.734268 37.294254 -0.37292075 13.842732 1.8521816 38.510788 21.048473 -8.220627 -3.8992 5.540959 20.443565 39.295685 -34.374928 -14.319473 39.709965 -33.7939 4.875534 20.887295 1.8160105 -29.1709 6.530489 -12.625138 10.538608 28.008686 30.462986 39.07687 -14.847447 -26.230072 3.1136916 -28.459072 -14.163028 14.947886 -9.680405 40.723324 22.411163 -21.508514 2.2598891 11.922021 21.000088 12.2544365 -6.6084228 -1.2742095 -7.076381 37.123367 15.234334 -11.819252 -11.97928 -0.4324947 -1.3269339 -13.4682255 -1.0544528 20.678196 4.173549 -2.9551506 -7.3986974 6.5435667 4.192648 19.263062 21.932732 2.5026348 -4.749008 -3.8644676 12.177682 4.185921 1.0546445 2.9764464 1.1239837 -12.055957 -10.253668 17.071732 21.74243 6.1472945 -3.676394 1.8260555 -4.6732078 10.816675 14.290475 2.1542583 3.3124673 1.6238911 -5.5430193 0.32476544 13.816898 -9.729584 6.877539 17.978443 -5.878828 -6.393969 -4.5242286 -12.075035 13.507151 -29.93561 -10.674951 -13.135081 2.0168407 -0.6228052 4.3803463 0.074012175 14.292526 -9.265317 -7.342084 -2.6906571 2.0712628 28.88394 -3.785902 -10.727734 -7.4556146 3.4235532 -3.4369757 -0.031198114 -6.9261274 16.27301 2.3758495 3.2974606 -12.289406 -6.6672955 3.4119568 19.540348 7.7646337 3.1054983 4.5129395 0.17349371 8.261941 9.751468 -31.108456 -12.272047 -4.701385 -6.2008805 -14.210782 -5.596159 -5.786478 10.359675 -5.8677387 12.3701105 -1.7214357 16.419893 -8.818237 -4.8609467 3.0496316 13.71988 -1.9920167 25.340324 18.071058 -6.77771 -18.468044 6.4095945 0.23227572 -2.2890418 -8.371725 -9.57013 -1.0509866 18.891136 -10.419486 -1.5475489 -8.442 17.297697 0.47424638 18.14905 -5.592297 23.652449 -5.598902 5.9588037 -25.616228 1.90753 6.6627307 10.93206 12.109001	Oscr#33-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#33. It derives from an oscr#33. It is a conjugate acid of an oscr#33-CoA(4-).
440211	0.68197656 10.044599 0.5561429 0.6154458 0.8326919 -14.517843 3.4143941 2.7418268 7.1132665 3.3831692 1.8647829 -4.35654 -5.771023 7.5207973 2.000327 0.2891896 4.4099145 -3.2427802 -16.182379 9.820287 -6.359079 -10.273268 -8.642513 -2.1489785 -8.191681 1.9921336 1.1241907 4.3286147 0.7303239 -2.3054364 -0.20634331 1.5055019 2.7011497 5.6449513 11.903752 0.9016981 0.32930124 5.943647 0.082569644 -1.2689409 -7.8928623 2.81287 -3.7492304 -2.376269 -6.1291847 1.4377933 1.5852875 1.9047486 -1.5643564 8.712757 7.4636583 -1.3728743 6.0023713 1.3614091 10.6834345 -0.68052435 -2.4143572 4.252073 -5.2512407 -4.1557093 4.1960964 -5.8767776 4.069471 7.928025 -3.7011318 1.6336261 0.9279682 2.5021782 0.8619499 -2.8793526 0.4244631 4.3182287 -9.029287 4.146039 1.8467073 -1.2691686 -10.542804 7.0325866 0.017733365 1.8510238 -2.9044552 -5.7027454 -2.7517364 0.67316484 -0.3861115 -0.784719 8.329753 1.5321668 6.058605 -2.540294 -1.3652546 -2.1675155 1.0270078 0.45795113 -2.07465 -1.0071468 9.292083 -0.29434568 2.8785872 -2.1096864 7.6251554 2.5950427 -9.60795 -2.0687895 3.9353046 -0.9177904 0.35387048 1.7761112 3.5923955 3.9620962 -7.0733776 0.6404212 1.5294861 0.17178145 8.255777 -4.939915 -1.75431 1.6036954 6.1190014 4.1688795 6.352008 1.5809921 -12.937986 -0.48504892 2.2696955 -8.795974 9.826878 6.541162 -7.1863823 6.7779293 1.6495763 4.148888 -7.6210966 8.592542 15.187819 1.3241006 7.710146 -2.9250188 10.308719 8.303266 -2.2321398 0.9281678 1.0532424 2.7438498 13.688336 -5.7097344 -4.652744 10.958918 -8.843826 2.83364 9.220553 2.1430094 -9.936883 0.5939441 -0.90900993 5.0643773 13.570094 7.4714456 11.886065 -4.485045 -8.552197 2.323497 -8.815372 0.3801242 2.4203978 -3.685491 18.002123 2.5991936 -7.589891 -1.8674657 6.766287 8.777337 6.3762317 -1.8975161 -1.0858144 0.07983379 8.875606 5.526265 1.5416327 1.8615999 -5.973201 0.15106104 -5.87766 -0.6297088 3.3491423 -1.9097694 4.6531124 -5.2159605 0.7945125 -2.523948 4.8206944 5.600605 4.4838386 0.1762037 -0.5004392 5.810004 3.2384474 0.30002713 -3.6294293 -0.5856454 -2.0432162 -2.2876074 6.7447147 6.7975464 4.8977566 2.8080697 -1.0704528 1.841227 3.7899075 8.62974 2.9554102 0.2602322 -4.7108526 -0.12754902 -2.1225047 3.3728788 -2.4230897 3.4127076 6.581173 -3.2345827 -4.493217 -4.0306153 0.15129578 6.450841 -1.258918 -8.361839 -5.1669273 1.8047748 1.9266282 -0.40586993 1.1167647 3.2179224 -0.5564475 3.2482865 -3.4394474 -0.949986 7.47042 -2.4396095 -5.793776 -3.3795116 -2.0975902 0.118785515 -1.2240988 -0.65074825 7.5128937 -0.34540895 -3.0746577 -4.1502995 1.209713 -3.0326784 2.1548877 0.9139402 -2.971903 3.957138 3.7506857 5.819541 -1.6300739 -10.041171 -2.9512696 4.3806195 -5.0054517 -2.5694144 1.1750642 0.09052557 3.1857367 -2.322896 5.423206 -0.23850003 2.9232697 -2.5529776 0.06418488 3.3297465 2.1783116 -5.281912 9.607144 9.077536 -2.4632056 -8.839833 2.438404 2.860882 4.6433473 -4.7731304 -2.5900548 -0.8490244 4.585743 -7.61648 -0.37192333 -4.1299663 3.8071804 -0.25127167 0.8367344 -6.83643 8.45407 -1.8917931 0.5654959 -7.3668737 -3.4175282 0.11645876 6.44755 3.1922536	1D-myo-inositol 3,4-bisphosphate is a myo-inositol bisphosphate. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a 1D-myo-inositol 3,4-biphosphate(4-).
6426855	2.0572703 2.94787 2.0301497 -7.9527235 3.9953043 -7.163945 -2.8026257 5.4019094 -6.633608 3.4690495 7.214785 -10.177877 1.4572954 -0.70991254 -1.9924549 -5.5287833 -3.4077675 4.674087 -12.640393 0.11462882 -6.257898 -6.5539336 0.6066599 -12.606538 -3.3582232 8.909449 0.040890504 11.137266 -5.7059026 -8.729641 0.029100008 -7.989027 -1.9544364 5.662329 7.05738 7.3101587 -5.998408 17.6307 -0.69376934 10.631993 -4.68959 -9.194641 -1.94132 -2.313428 -13.179929 0.45595533 -0.71992564 1.8253961 -0.28352058 5.6540985 9.098624 2.7429492 7.942128 4.0762305 7.5145187 -7.9346976 3.3923795 -1.8861386 -0.6906477 -4.060771 -1.1993045 -12.09262 2.5448306 12.523106 4.7045527 2.3456285 0.28612447 -1.1453178 4.7388215 -4.228957 -0.56678903 0.22227016 -6.6776466 6.833544 -2.2974613 1.0684094 -4.121983 5.0103407 1.33701 4.2830386 -7.097634 -2.2679079 -1.1722392 7.5557156 3.14758 -1.3192002 4.2620783 4.544107 11.824365 -4.5423355 0.26573545 6.9013643 6.4550753 -0.9527347 -1.0271599 0.7005905 3.602559 0.25867328 5.40879 7.1619506 5.926332 3.6581867 -4.045637 -1.3387394 -12.908965 4.6724744 0.86751324 -2.0710604 4.7917457 11.81355 -7.042898 4.5573297 -11.037333 -1.6447955 3.190928 3.4473817 0.064233735 4.862204 6.0634813 8.747399 13.583906 1.745286 -7.198372 -0.9590922 2.9596543 -19.69597 10.587186 14.804301 1.5733104 7.4944577 12.799509 -8.415243 -5.460246 4.407102 6.749007 -0.5560463 4.925127 2.632442 16.764242 -0.2021843 -8.52307 2.081798 0.22520012 5.38109 13.950983 -16.252914 -3.2470431 11.549372 -8.406515 1.4710965 4.0302453 -0.31184435 -11.636717 2.6691883 -6.19813 5.262244 6.0799704 11.217722 17.363064 -0.8868949 -11.068517 5.583374 -6.1639853 -10.022656 8.29173 -1.5749378 5.7228723 12.263679 -4.226201 9.247572 6.4328294 11.623073 -0.8766831 4.55539 -1.5060905 -0.30769002 17.922112 5.760541 -13.564549 -15.5033045 3.9238427 1.7971044 -6.189425 -2.1343884 8.4011135 4.426677 -7.605451 3.3571854 5.0838685 10.566815 7.4946313 16.8052 -2.319844 -1.951456 -1.5784578 0.47148663 1.3678561 9.157812 5.6815286 1.3131597 -8.843936 -1.6799585 3.6557071 3.1033304 3.3836017 -6.507653 2.447711 0.29971468 2.4097216 2.5942311 -5.5859494 -1.0942327 4.409569 -8.7378 -0.42146128 -0.15034193 -8.001556 -1.0762539 10.369067 -3.2758212 -3.2306108 7.7472553 -6.591421 4.647715 -19.59351 0.66298926 -5.5928445 0.96333915 -6.545157 7.0479164 3.8310354 4.123297 -7.245616 -7.4815807 4.126222 1.8554485 13.492785 -0.364879 -5.919217 1.5523311 -0.9735247 -1.4286748 3.9039524 -3.122013 3.9871964 2.1258807 1.8595469 -0.6603953 -4.5931487 6.335536 6.1956105 2.183513 -1.8413943 1.83067 1.0151408 -2.0737765 7.691051 -6.6249857 -6.4229 -5.785561 4.0440125 -7.6823378 0.1369291 -6.023322 8.320399 1.7285082 0.65282434 -7.992735 9.134407 -3.1639962 -7.189911 -3.4488506 5.275233 6.4047613 2.6673706 10.259925 -3.4496694 -4.871377 5.5842915 -7.4486938 -6.151653 -1.7229202 -3.7060943 -1.8793887 8.585416 5.0834 4.5581603 -2.6032681 5.431927 3.0999775 12.601964 4.9111867 6.997149 -2.5165634 4.2282367 -11.382786 3.2522898 2.6461341 6.2005477 6.8358917	O-stearoylcarnitine is an O-acylcarnitine having stearoyl (octadecanoyl) as the acyl substituent. It has a role as a human metabolite. It derives from an octadecanoic acid.
91851260	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442667 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.5693817 4.1598706 -0.91398644 4.832706 -6.645314 -19.856472 8.586226 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0.8487171 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.43328 2.3817832 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633098 4.9739304 -0.2863654 16.601707 4.9956794 -2.291647 7.808334 -0.5915653 11.877016 1.086219 -3.6905894 7.6389885 -2.7648544 -0.8725941 3.1252842 -5.8152423 0.50751036 4.383422 -4.437411 -0.54989594 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.454161 -12.579928 9.074044 -0.73656255 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844388 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.043358184 8.8116045 3.7954543 -0.40315825 2.1368506 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.6749847 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.32535 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997386 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.3643928 -2.460676 1.2909333 8.137972 8.710623 -1.921868 -0.29101917 -9.155352 1.3946896 -8.078786 -0.42089662 0.3279086 -3.907982 2.8614953 -6.4648128 2.2520626 -1.2114959 4.9758472 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600442 6.1438656 2.0800614 -1.5055801 -6.408725 -2.9119558 -4.565031 6.165231 -0.7567419 1.0560912 3.137231 -5.600255 -1.9175832 -2.312533 0.45931488 7.3982625 -2.7152824 -8.305139 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587898 8.599746 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511875 -1.9634633 -0.5530569 7.0604153 2.4884422 1.3616647 -5.3159018 -1.600214 -2.83245 2.7711592 2.6155043 -5.8709855 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.312571 4.0227675 -6.888741 -3.7220259 1.6996773 -0.09850146 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545533 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781816 0.26579568 7.218932 -6.6903243 -5.2253346 -4.1757736 9.667438 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Beta-L-Fucp-(1->2)-alpha-D-Galp is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-L-fucopyranoside. It derives from an alpha-D-galactose.
25116874	1.1506337 12.323788 5.313756 -13.239722 4.3008723 -19.585268 -7.018427 9.663654 -5.538285 6.6350765 8.699517 -16.567585 -3.1733348 0.5678021 0.61361325 -7.6761494 -1.1127958 4.220796 -25.98749 5.2061877 -14.363314 -13.038699 -5.0101013 -24.19011 -7.4590445 13.565613 2.4324524 14.644357 -8.512481 -13.026368 1.8246224 -8.904865 0.3664684 12.712173 16.008623 10.871548 -8.4535475 24.655931 -4.1532187 11.492719 -11.058917 -12.245134 -0.15545928 -3.451474 -17.242733 -1.4013354 -1.8181794 7.610416 -2.7186646 20.43202 15.638078 5.5311666 12.924542 8.246162 12.602688 -10.075388 1.8034422 1.2708323 -2.3812497 -4.9355516 -1.7752723 -19.57992 4.6546173 20.743298 6.4716473 1.693318 -0.24929944 -0.95536333 1.7152069 -4.6968265 -0.84963924 2.203251 -11.01426 11.342924 -4.646769 -2.4803302 -8.835028 14.114948 1.324969 6.266816 -13.324896 -7.981021 0.29145223 10.841596 4.6700397 -3.457856 12.044031 5.400179 23.267706 -9.19489 3.1929686 5.09276 7.2095737 -0.49183953 2.749711 -1.897909 4.045464 2.1446304 2.9575388 10.525826 10.882437 7.138792 -14.19141 -3.7188911 -5.7934856 7.8496804 1.5203574 3.9940605 6.319537 14.179777 -10.375678 6.703086 -11.789286 -4.4559813 11.388733 -8.597984 -2.8680363 8.615021 13.136092 19.086021 20.27848 8.014363 -19.68952 -2.3573058 11.011796 -30.227133 17.009178 22.09391 -3.022994 11.098561 18.688736 -6.1027217 -12.291289 13.131116 20.994312 -1.9370283 6.1010284 -0.20333652 26.311455 3.612715 -14.608877 1.744409 4.0125365 10.9761305 29.966434 -27.260237 -10.466665 21.829636 -19.423666 4.4620986 14.003531 -1.7367134 -17.856058 7.158808 -8.827346 8.446145 17.152296 18.93994 29.73465 -6.1605453 -21.916016 2.9722486 -12.966394 -13.450146 15.641216 1.3503634 25.500263 15.271502 -10.233423 10.166163 8.111104 17.251923 3.6760054 -1.9190233 -4.16643 -2.7137244 28.306032 13.786843 -24.293879 -23.23847 0.9480607 2.4736402 -14.158355 3.3938854 13.506507 6.078256 -2.7283862 -1.8340359 8.927141 13.66249 10.213359 19.368477 -4.767578 -0.9349263 -2.4303374 4.8164535 2.0411572 12.179631 8.248923 1.4763459 -9.562561 -5.00793 8.366691 11.362369 5.5548625 -12.504094 -0.53648615 0.73199636 2.6553655 5.0106034 -3.0599384 -0.2723847 4.6214194 -13.240682 -1.4103057 4.249436 -14.378746 -0.34634927 15.084848 -10.580118 -4.8618083 3.9977846 -8.76019 9.3516 -30.34528 -0.68992513 -9.049509 1.4082954 -9.147385 12.771519 -0.21469136 6.5278864 -7.1063504 -5.6353164 0.22337064 -0.89051 19.562727 1.8150781 -11.411271 -0.45310414 -2.50068 -8.256433 3.5077848 -5.090936 11.251592 5.448108 4.1551075 -8.319606 -8.515481 11.903144 11.118829 3.3809955 -2.2654047 6.407159 3.289321 -1.4002392 10.742921 -18.851538 -13.047747 -6.1428165 -0.40748006 -11.858729 -1.8782321 -5.0380073 6.756561 -3.2204354 3.6305068 -6.7882166 16.360485 -4.750424 -6.5285344 -5.676054 0.86285925 5.878012 13.665228 21.612299 -6.16723 -7.5705194 12.835686 -2.93482 -8.573069 -6.2483444 -4.9084873 -0.50844014 20.970427 1.5957245 0.8827978 -1.8506925 17.405256 9.543837 15.110211 1.9047601 19.784363 -3.4218576 7.1444416 -18.703674 6.8876843 -1.842167 10.809993 11.45488	N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxy-6-phenylhexan-2-yl]hexacosanamide is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 2-phenylethyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.
138911124	-3.1268291 10.464282 0.70071465 -6.501719 0.51001066 -29.405003 -5.919139 4.5628257 9.279241 4.8334436 14.514279 -17.58429 -5.3937936 23.29133 16.48885 -1.4184226 13.886314 -5.9699206 -38.28386 16.400366 -10.747043 -22.739353 -6.3939996 -13.524764 -5.633405 0.96967375 2.367567 18.52514 -3.4836464 -8.353604 0.18278518 -2.7346497 8.540425 11.868511 17.215897 5.1591196 -1.8762844 11.395496 3.9790869 -2.8474443 -10.824254 4.594129 -4.3721924 -11.947671 3.5030499 -1.6548429 10.876297 -1.6581752 3.2848115 27.107332 15.112486 -1.7634641 9.505207 6.9681897 9.535539 4.5510454 -15.027961 2.266984 -5.9260473 -2.2754807 -2.4155583 -8.970136 -3.6623244 5.935016 -5.5934205 -1.051154 5.821651 7.1597943 -1.9102447 -0.14254355 8.282597 -0.24588875 -10.445432 5.375511 -5.3878903 -13.647589 -25.216856 26.65963 13.438983 15.064935 -5.6913533 -12.737781 -4.4231334 2.1305473 6.2687883 -3.5425334 2.5263364 -1.858548 20.965395 -10.095135 -3.2144742 -11.17683 -0.88275784 1.5288461 1.5713204 -2.6324868 10.601388 1.4652845 -8.113159 -1.3435495 9.640717 -14.05075 -21.778082 -3.0448565 14.672111 6.1352777 -0.91138786 -6.409582 5.5808563 -0.91646755 -12.315075 3.029197 -1.6894994 -2.359317 23.169844 -13.5138235 -2.888008 1.2424911 13.268169 18.031193 16.129635 1.3725837 -15.9474 -8.614769 16.848722 -26.719343 19.796541 14.9342985 -18.740175 8.571524 2.6271503 2.7862015 -22.290714 10.768145 33.61324 14.813414 1.416182 -11.2660055 17.652658 23.419937 -10.467211 -2.8780427 -1.6694772 10.4752865 32.015205 -17.505379 -8.985307 12.858156 -17.683924 1.4373456 19.49323 -1.2538757 -29.302658 7.058868 -7.304376 9.771533 22.51741 9.055151 13.391049 -16.264277 -18.154984 3.450782 -6.10977 -6.0227175 20.105768 -6.578986 38.112373 14.063211 -11.00321 -7.814432 6.266354 14.837516 15.401135 -4.752841 -0.5070409 0.45544717 15.4733515 8.927288 -7.7862473 5.742195 -2.1770866 -3.6376088 -24.507727 -6.9435167 5.312642 -7.6429844 -7.5697536 -0.36696535 -0.2178535 1.324894 13.172474 4.71785 4.7577457 7.5319605 -9.344855 4.7459106 10.173534 -3.6964138 -1.5597042 -1.8232127 2.7664511 -13.558809 8.217645 14.769828 0.7842214 -3.0160372 -4.101291 -3.976123 7.283045 7.9849377 -2.3577206 7.4934344 -4.8477945 -4.913577 2.8513365 6.5071597 -2.085075 5.6979103 1.8252581 -10.221988 1.1773669 -11.368751 -9.971871 4.5586286 -12.266544 -9.153128 3.7775567 -2.4274015 7.4996576 -6.2276077 8.286 16.521801 7.5020347 -2.625667 -10.176328 -1.4908216 5.009421 0.025045443 -11.310168 -10.459599 -1.6842723 -10.861934 -8.85173 -1.0705303 11.466608 0.19234313 4.705897 -5.733555 -5.0033255 0.67547333 4.5831585 12.910098 -0.7066636 6.6549344 -1.1209166 5.043785 4.519324 -21.033283 -1.936394 -6.4187384 -5.5400186 -13.610177 -6.8623405 4.9305043 -10.835222 -0.7766794 6.2927103 4.5221777 8.106245 6.4618263 7.455308 -5.272326 0.8039815 18.95956 23.26463 9.160793 6.5455995 3.3605292 9.612089 2.6276739 -14.114559 -11.794217 -6.707381 9.855246 15.762709 -14.542676 1.1966243 -4.943444 20.156462 7.916113 3.0852902 -2.5982676 22.168531 -3.368368 7.126525 -17.316439 3.5278745 -7.5005183 10.220303 8.146312	Myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. The major species at pH 7.3. It is a conjugate base of a myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].
22856170	1.3267202 6.973217 -2.469504 -1.8323748 -0.70830315 -9.220742 -5.143564 2.2424095 0.085887104 6.9351826 -0.44498333 -6.0971274 -4.0021787 6.19391 2.8097146 0.6446405 2.760658 -1.0199594 -12.496988 6.2507925 -6.970852 -11.244886 -3.8338501 -5.006114 -4.078192 3.9158902 2.3197255 8.283846 -0.7398414 -6.325116 0.46785903 -3.904932 -1.6438441 5.7352057 8.083254 2.2103562 -1.5770564 7.279457 -3.992651 2.0335124 -5.1723194 1.8467621 3.7999284 -0.6530626 -4.461331 -2.4147487 -0.19452448 1.20551 -0.19496349 9.400802 5.5436597 -0.96530676 6.906012 -0.15507394 5.1462927 0.06020164 0.40201643 3.1570635 -1.5252421 -2.2955549 4.932455 -7.5665274 2.1925952 7.738132 -1.1422471 -2.3635037 2.7223456 4.1102095 0.5450424 -3.730458 0.28430212 5.816938 -7.1133285 1.936285 0.35270017 -2.7099948 -4.592958 6.588704 3.0667765 5.1754413 -5.221772 -2.6191013 1.9277041 3.9167807 3.2782516 -6.1303153 5.1094885 -0.20703256 9.024249 -3.067677 0.40798444 1.248853 1.3986399 0.015707731 -0.64983493 2.631743 -0.93844986 0.08917059 -2.5965247 -3.3434298 2.7174418 -2.2468755 -7.979678 -3.97588 5.921857 0.8253406 -4.013707 -0.18364948 -1.9780394 4.860906 -4.864647 -1.8365439 -2.901454 -0.5044042 5.6718693 -4.2821994 0.81671965 4.608684 4.69742 3.7920532 4.7609487 0.8757623 -6.188486 -1.8884977 3.951072 -8.883359 9.520838 7.1734433 -7.2406626 3.9105046 7.3301053 2.531318 -7.710081 4.5270615 9.622434 -0.15525396 0.9704593 1.453896 8.353617 4.7019577 -4.2939324 -1.4187579 -1.7794981 4.100768 9.227638 -6.4711256 -2.7949853 5.102995 -6.4133673 3.0120866 3.5751178 -1.6736004 -10.437743 2.2705479 -1.1838529 0.6429664 10.287568 6.706214 8.347319 -3.3305695 -9.923928 1.3510716 -3.3165207 -3.7108798 1.7729237 -2.4239385 11.224502 3.790244 -7.270262 0.72778976 1.0479196 7.4011297 3.4896204 0.97510713 -0.87994635 -0.48615372 6.7101264 7.6699867 -3.2731612 -3.5359712 1.4717644 1.1038138 -7.9306602 -0.9713069 4.745375 -1.5059297 -5.411 0.28768498 3.8985949 4.8357396 5.516813 7.3626294 -0.7291144 0.026677879 -0.14934161 3.3167465 4.4252205 3.262539 2.1223512 2.8548265 -0.11579713 -3.7027895 2.623824 5.4614077 3.2993865 -0.68401414 1.214057 -3.0347915 3.1492116 3.9564435 3.2411225 2.6676302 -0.21956104 -3.97646 -0.92710257 1.959539 -3.8349533 -2.8028204 2.322345 -7.5017776 -0.1324619 -1.2840587 -0.7786935 4.8831244 -9.152412 -4.3099394 -5.7987385 3.6013272 -1.1509727 2.4518862 4.0752583 3.3097634 1.7101794 -3.564726 1.5555782 -0.022712564 8.041655 0.065042034 -5.827812 -6.248996 -2.9108586 -1.42497 -1.8270569 0.07130964 5.090295 -1.0837133 -2.4836535 -0.7785349 -4.2449408 -3.5548458 6.098811 4.2112536 -3.8423932 4.97415 1.9888465 0.69205725 7.472877 -5.974115 -2.9339511 1.3231174 -2.4000025 -3.800569 -2.068448 -2.0115325 -2.2030585 0.1683985 3.3705885 -4.305626 4.7021008 -0.5863609 -0.504387 -0.13199851 -2.5494063 0.299404 7.3571796 2.8430448 -0.6098029 -3.3974104 1.1511488 -2.0377462 -4.9503016 -1.0635217 2.1797514 2.2866054 5.803008 -5.3625846 -3.6608243 -0.17214282 5.52862 1.4489386 0.19728693 -3.0657747 10.994265 -3.2292295 -2.3485577 -11.871136 3.338762 -1.943812 2.706516 6.748587	(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is a 3-hydroxy carboxylic acid that is (3R,5R)-3,5-dihydroxyheptanoic acid in which one of the methyl hydrogens is substituted by a (1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl group. It is a 3-hydroxy carboxylic acid, a member of hexahydronaphthalenes and a secondary allylic alcohol.
1549778	-0.6896623 0.65674424 -1.3088256 -4.607642 -3.4089096 -1.724997 -1.567447 2.1616771 -1.5791571 4.3307433 3.150027 -2.4604232 2.9382763 0.81522197 1.7685807 -3.7799814 2.3866382 -0.5147535 -6.420995 -3.3360326 0.88631165 -3.3667226 -2.1685266 -5.169436 -1.7048054 -1.2239956 2.080972 8.5060625 -2.264004 -3.883415 -0.82327217 -1.0837346 1.0082235 1.3915468 4.32372 3.0402915 -0.36470544 3.0080757 1.0412809 0.6613394 3.2750154 -0.64192724 0.033812992 -4.098436 -4.3145175 1.5138106 -0.10323733 1.2374765 -0.055626236 3.7051299 4.0222974 -1.9350997 4.1867366 4.983367 3.0882444 -1.1351335 -1.1949604 -1.9409126 -0.31788883 -3.7446814 2.3324912 -3.090716 0.9917105 5.593842 -3.4833188 2.3725216 2.3203318 -2.0648348 3.7324624 0.6419845 3.1975482 2.7123196 -6.3700476 1.1218121 -1.912821 0.07098451 -3.8557854 1.3673724 2.4831877 -2.0480113 -4.0056744 -0.1759749 -1.7651478 2.8346126 2.1783967 -0.8124257 0.46557236 -1.4170915 3.2700343 -1.0084354 -1.1375533 1.959132 4.653269 1.6834202 -0.36694175 -0.20821913 3.2036183 0.03399001 1.6430327 -1.5510049 1.9057567 -1.1113542 -3.669323 -2.303211 -2.9128754 2.3297706 -1.1358286 -1.1192188 2.7710643 2.3446736 -1.7786909 0.8640444 -6.5334682 -1.2654917 -1.5604426 -2.269991 -1.3857012 3.0725374 2.4953163 6.3526154 3.513521 1.1805534 5.335204 1.686861 0.58356977 -7.690345 4.9817433 5.047556 -1.0010133 4.608221 3.8420706 -0.5592581 -5.9616337 3.6977153 4.6008377 -0.91786355 -1.2438192 2.5095382 10.990791 5.3358564 -4.114682 -0.47441107 -1.7315922 4.3324175 3.7834048 -12.742629 -1.5580928 1.7242844 -7.176353 1.0221357 -3.370562 -0.6646851 -8.48056 3.950749 2.6790035 -1.2241529 3.1466863 5.8718567 8.501411 -3.6718469 -8.461156 2.1052406 -0.922647 -5.74157 1.0295764 -0.7282862 1.131798 5.998101 -4.7610817 1.9531748 2.4595625 6.165206 -0.24165852 2.898926 -3.0751276 -2.006518 6.9452868 6.2316275 -3.681246 -4.0248284 0.6922275 0.0074048713 -4.9189415 0.32451925 4.0064206 1.8367715 -4.1538544 1.1212194 0.12102841 1.3515862 1.2099307 6.9688983 2.5173993 -2.0524628 0.9915126 0.45857733 4.316969 1.133883 1.6777437 2.7888508 -1.090148 0.19408593 2.0386643 3.1416273 -1.2157313 -1.5966289 1.8750958 -1.9176315 1.528557 0.5421714 -3.0749505 1.7409966 0.47778085 -5.1823926 2.7938602 -0.6072125 1.0438998 -1.0827941 3.8603897 -0.39687538 -0.016209982 6.12794 -4.22356 2.7327378 -6.635015 3.891959 -1.7446839 2.3779607 -1.2166187 2.0513887 1.073802 1.4051113 -2.9972434 -3.9248605 2.1723785 1.2147167 1.7116902 -2.9363399 -3.23159 -4.3793297 -0.45521381 3.1214776 0.50270915 -1.8520486 -1.376715 1.3230137 0.17745723 0.2915375 -2.8382344 4.0171657 2.0970564 -0.0945678 0.06987932 0.8402281 0.5691572 -1.9776876 3.0042799 -2.4538667 -1.2167866 -1.7122487 -0.83522016 -5.9484167 -2.5166242 -0.13737074 -0.28747153 4.3626075 1.7752292 2.205894 2.8132572 -1.6516392 -2.889283 -2.0777442 2.2254558 3.7456427 0.06174445 2.8673165 -1.0221931 1.1775881 2.2400908 -0.37772045 -7.4266047 6.001598 -2.5782654 -1.2643387 3.2780077 -0.90325016 -0.31144518 -0.5923017 5.976008 4.028343 5.6094975 1.8811951 3.2089498 0.6240527 -0.6343258 -4.501202 1.7392371 1.9530656 1.6564348 1.6512609	Geranyl acetone is a monoterpene ketone in which an (E)-geranyl group is bonded to one of the alpha-methyls of acetone. It is a component of essential oils from various plants including Nelumbo nucifera. It has a role as a flavouring agent, a fragrance, a volatile oil component and a plant metabolite. It contains a geranyl group.
9548581	-1.5608124 5.165224 -0.8085598 -4.6964583 0.30537793 -7.023986 -5.041845 3.4744134 -3.463357 1.3065611 5.6486673 -4.0587673 0.84813285 4.072871 3.5232105 -2.5630295 2.1606572 0.35587788 -6.8781443 5.060671 -4.448275 -3.1188858 -0.02555418 -6.9795036 0.82029724 -1.6759453 0.10046545 5.7021255 -1.9419042 -5.5494585 -1.2440084 -3.1605816 2.521523 3.541087 -0.5284553 5.349307 2.8015273 3.1510334 0.45667937 2.4951422 -3.8766358 3.668453 1.5521467 -3.7560127 -1.06329 -2.8712008 6.115716 -3.9201584 -2.03545 3.0879211 8.481802 -0.03725922 3.2249682 3.8073287 -0.44836214 -1.4482527 -1.6417794 -4.623034 -4.9277678 0.33941817 0.27323353 -0.11301347 -1.3990812 1.2221181 -1.5244551 2.785766 0.40601307 -0.33067638 -0.8547006 2.6595352 1.0819368 2.4890897 -3.6392162 1.0178022 -4.0243464 -0.7782488 -5.4709144 3.4559808 4.21173 7.0403743 0.16714172 -4.8589516 0.14012033 0.56330025 -0.71384096 -2.5847485 -1.2652797 -2.0051262 5.6167192 0.0038654767 -2.340223 -4.448177 -0.8195506 3.3264813 0.97946644 0.7430371 1.9743588 -1.4173269 -6.3200665 -0.75447583 -1.5420887 -3.3939974 -4.740583 -3.0726213 1.9714575 0.47629315 -0.42334896 -7.1936855 0.9229722 2.373071 -2.135593 -4.6846576 -4.864886 -0.9107282 5.1315165 -2.7312374 4.367338 1.86862 0.64257723 4.0565677 2.2722924 -3.1636732 -2.8890717 -1.4372519 7.506155 -5.712017 5.914555 5.0812154 -0.21914743 0.5764513 5.6495 1.0560709 -7.887551 3.901003 4.7023787 3.5443661 -3.0847144 -5.2992945 1.9918542 4.961349 -1.2340941 -1.5258914 -1.9534771 2.5304945 8.852033 -6.804627 -0.93576545 1.5007024 -4.169614 1.9185234 7.7515826 -4.2827864 -9.232337 1.5234153 -0.09107717 -0.31321657 3.5415125 -1.8260077 1.4858961 -6.8469195 -3.655301 -1.3015273 -3.2686794 -1.8449373 5.570643 -4.9654346 9.3670845 4.2988644 -5.435382 -3.3874507 -0.039050177 -1.6829277 5.6737704 -0.09723965 3.8597565 -3.7627795 3.728853 1.940052 -4.625452 -1.5500445 8.1472 0.041509256 -4.73769 0.1476009 2.3957245 -0.1608106 -7.5414824 3.3401258 -1.8414674 1.3253444 6.1654353 -2.5709758 0.18374774 -1.7759801 -6.1581464 -2.6074429 3.8632321 0.12819347 -0.516457 -1.6354971 -1.6495222 -7.9859247 1.1051635 4.229784 -0.53780335 0.82455444 2.1102839 -0.5712076 5.846713 4.13816 -2.0679038 5.5225263 1.3222294 0.76622427 5.689684 0.83582014 -4.7589493 1.6382542 0.259419 -2.0085037 3.4028919 -4.943704 -7.618804 -1.8271604 -6.745674 1.3404881 6.57554 -1.5259484 -0.25974405 -2.8914788 0.82732356 8.948554 -0.23731348 -3.0439131 -1.4811139 0.9850556 -2.1179214 -1.1181746 0.8275295 -0.42080715 1.4726142 -2.6846287 -3.1524603 -0.22954665 -0.9068592 -3.6237924 4.337834 1.0229928 -4.541632 2.2546563 2.5951889 5.6416 4.5388207 -1.2883774 -5.3524814 0.54087555 3.886271 -3.1465318 2.0665956 -5.908067 -1.1773931 -3.246641 -4.471364 2.0820916 -5.469585 -1.0465151 -2.5825498 2.6326141 1.4889961 2.85235 2.3724256 -1.7203181 3.7287917 8.962599 8.55307 -5.5828385 3.5299761 4.6634126 0.13215363 0.5212972 -7.560134 -6.1855955 -4.785962 5.8140593 4.1087127 -2.2819335 5.229459 -1.3253007 3.1588113 -2.1693432 4.456004 1.0305359 5.861891 -3.194331 1.6889275 -4.6988955 1.0901377 0.27854955 1.3480383 5.6133885	N-benzoyl-4-methoxyanthranilate is a methoxybenzoate that it is obtained by removal of a proton from the carboxylic acid group of N-benzoyl-4-methoxyanthranilate. It is a methoxybenzoate and an amidobenzoate. It derives from an anthranilate. It is a conjugate base of a N-benzoyl-4-methoxyanthranilic acid.
6994273	-0.2378104 4.6213794 0.53182554 -5.908731 -1.4469153 -7.3955374 -4.268287 2.257761 -3.5765638 1.6902754 3.8045845 -4.1869135 0.7686959 1.0737691 -0.21548234 -3.154239 -0.640036 -0.6045497 -5.007125 2.2135446 -5.913163 -1.9272337 -1.867143 -5.5882587 -2.440817 -1.1214164 1.8045108 5.335704 -2.5235634 -4.696809 -0.7469745 -4.2377496 -1.0293608 2.2884338 1.9904768 3.1418092 1.558581 1.8175815 -0.92083114 4.5251317 -2.2859614 0.573417 1.185383 -2.2033074 -5.638325 -3.0758147 3.2306404 -0.39809212 -1.4425918 3.625933 7.2440257 1.1769986 1.9053472 3.2214346 1.2223299 -1.2068254 2.071123 -2.2311647 -3.6952069 -0.540774 -0.980918 -2.3227234 1.8762627 3.7701175 -2.140147 3.9973936 2.0270107 1.0815423 0.8187868 0.82880247 -0.54069793 5.042621 -5.5501666 0.14937283 -3.8477206 -0.7656425 -4.34015 2.3759048 1.3592886 5.803157 -2.340445 -1.8790395 -0.5865542 1.8604236 0.9019724 -2.847582 0.81822956 1.7551047 5.9111485 -0.41735184 -1.8300513 -2.3724515 -0.95459723 2.1774437 -0.93967235 2.019655 0.3028556 0.3199593 -4.8615336 1.2392101 0.25896323 -0.9432557 -2.9777942 -3.1122594 0.06808168 -1.3098581 -0.7696449 -3.031563 -0.35953543 3.1850152 -2.602018 -5.2265835 -5.674829 -0.1756447 2.7054458 -2.1084116 2.9385774 2.5821636 1.2740556 3.7476816 2.2144315 -0.64445597 -3.551206 -0.4694199 4.4265456 -6.9095507 5.9939246 7.564249 1.6478424 0.56518155 8.121702 -0.26722816 -5.752069 4.5292034 3.5645835 1.4118917 -2.2444882 -2.2190592 5.469899 0.8399009 -1.9352096 -1.1983043 -0.99561757 4.0977745 7.950325 -8.475725 -0.41265506 2.3237562 -4.5288887 0.7319679 4.1110706 -3.2649624 -7.3390884 2.0597875 -0.5686998 -0.7202792 2.6329226 1.7299736 3.7333577 -4.5935006 -5.5460515 0.5122467 -3.1317587 -5.296516 2.0553157 -3.934636 9.278806 2.9809587 -3.9470127 -0.69299734 -0.75239486 2.5696325 3.1738622 1.5356499 1.0673431 -4.839052 6.1006455 4.4532003 -7.7295284 -7.2218494 7.0685835 0.09759542 -3.7865877 1.8695608 3.353641 1.2833033 -4.4828587 3.6953192 -0.109370776 4.129368 6.059249 2.847159 0.80360806 -3.8079967 -2.686082 -1.6287241 3.2203126 2.5342486 0.6526192 -0.29399157 -2.8168442 -5.0424833 0.99675405 5.204043 -0.7943613 -0.8755706 3.5981925 0.7260263 4.6947985 3.522296 -0.2987892 0.6874523 0.4924439 -0.3143385 2.135916 2.3789635 -5.220073 0.31937084 1.5058236 0.04461962 1.4029781 -3.0239768 -5.001412 0.13227521 -8.584976 0.7824656 2.93466 0.99994284 -3.758458 1.1229019 1.578094 5.521622 -2.4975772 -2.352634 1.4442163 0.54515934 1.9494951 -0.653638 -0.5920863 0.6369033 1.1969359 0.1552214 -0.77104324 -1.3067462 1.8769609 -2.8669565 0.86531615 0.24890053 -4.216489 1.6242213 3.526814 4.338548 1.0608355 0.04539825 -3.3072476 -0.6622519 4.161572 -2.8123624 1.2773961 -1.858306 1.152211 -2.3672712 -3.2093768 0.55222374 -1.4331344 0.36268526 -1.2207327 2.220244 2.576779 0.8228629 0.29332823 -1.6507765 2.318178 5.854038 7.8545194 -2.4224157 2.4363346 2.532947 -1.4364731 -0.9005545 -6.0268216 -2.4904897 -4.097094 4.128805 5.52072 0.22229591 2.7671194 -0.56264645 3.435221 -0.27246663 6.96647 2.0784826 5.34134 -3.9565573 0.09027573 -4.505131 -0.33094025 0.30880073 1.4064307 3.0805109	N-benzyloxycarbonyl-L-leucinate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-benzyloxycarbonyl-L-leucine. It is a conjugate base of a N-benzyloxycarbonyl-L-leucine.
85014	2.4148502 2.7182472 2.3542974 -6.9493484 2.9622462 -3.108669 -2.1966138 5.684195 -5.8494496 3.5436785 4.8967113 -8.789463 0.4577329 -3.3198102 -2.0148437 -4.0028014 -2.5992002 5.5455794 -7.835985 -1.514636 -5.3485312 -3.116203 0.40527993 -13.515463 -1.7081025 8.40251 -0.00404517 7.6362815 -5.6715374 -4.451519 1.6470786 -4.603167 -0.8159107 5.0759687 6.3841505 5.3887553 -6.2825685 14.665692 -2.829561 6.923146 -2.6392887 -10.240828 -0.20941287 -1.4567047 -9.232509 -0.19523008 -2.912519 3.452813 0.2591068 6.8437724 5.8954144 3.686798 5.426427 5.096257 3.797987 -8.037839 1.9093843 -1.6862988 1.2425497 -3.0654202 -2.7104015 -10.680397 0.91941315 12.296302 7.581452 -0.05374313 -2.0847082 -1.7114282 2.1888578 -2.4688618 -1.0244428 -3.5836396 -3.3983004 6.486764 -1.7104698 0.22131132 0.7072522 6.3641653 0.6850775 0.012685895 -6.5578084 -1.580878 0.6002973 6.510644 2.0604448 0.3642751 3.8961077 2.4929473 11.979559 -5.909719 2.9007306 7.2198677 5.891233 -2.2074947 1.2907428 -1.7505704 0.95913786 0.088466376 5.8797765 8.779499 5.289892 5.519031 -4.8582826 0.31276736 -8.913704 6.258196 2.9233785 3.0736153 4.226507 8.943026 -4.645289 7.168753 -7.1458416 -2.2037683 1.8470418 -1.7230244 -1.1793909 3.7195153 5.815337 9.925004 11.706209 4.8239493 -8.041361 -0.3514705 3.1541798 -13.726199 6.0035415 9.396446 1.7565682 5.5606604 11.277249 -8.007935 -3.5382497 3.9764268 6.2152014 -2.2201393 5.7482224 3.1991513 12.742771 -1.1738014 -8.018008 2.0703042 0.63110006 4.3941083 10.67016 -13.98094 -6.135595 11.215144 -7.965729 2.06918 3.987893 -0.34931445 -5.4740396 3.159527 -6.3907065 4.371016 5.8581247 10.273829 14.396965 0.21922459 -8.830499 1.7003249 -6.37062 -7.340097 7.9765224 2.426908 5.3484454 9.577178 -3.8142385 7.6907105 4.434073 8.607261 -1.7539587 0.5763405 -2.8576984 -0.7563988 12.919895 4.7262464 -13.089082 -13.364017 0.4395697 1.4533879 -4.2713585 1.1767575 6.9905243 4.512548 -1.1533179 0.39871827 5.3998265 8.890874 1.8532728 12.324063 -4.063467 0.6065391 -0.77220964 2.0676372 -0.07356471 7.059228 5.724768 2.0621865 -6.8416076 -1.3786174 3.6052468 3.8780143 1.8879722 -8.746521 0.4624814 0.07049373 -0.7470502 0.36548996 -4.6468005 -1.0454406 5.6737046 -9.874419 -0.15944278 -1.608882 -7.7187986 -1.1168344 8.270362 -4.512733 -3.885772 5.309563 -4.951554 4.6857038 -17.897852 1.898221 -5.0880995 -0.2200703 -6.2541037 7.4693956 -0.824424 1.4798772 -5.6001616 -3.7005749 -0.21474525 0.41669354 11.010958 1.1323463 -3.8562832 2.2787437 -1.346234 -4.3632464 3.7221525 -2.3537219 3.5560083 4.6020412 3.499938 -2.9992979 -4.085287 7.4914536 5.6229353 -1.7441084 -1.1690581 2.3164675 1.844034 -3.4675255 5.1955256 -8.154265 -7.9327245 -4.677085 0.72580224 -5.5935717 -0.7581279 -4.4331822 6.016085 -0.5567076 1.0991282 -7.730219 7.7852335 -2.4060047 -5.71186 -4.500881 1.0290827 2.1580672 0.22598706 11.265868 -4.3136806 -4.7342253 7.913649 -4.7574606 -5.3143473 -2.1370726 -3.3928132 -3.3866656 8.786209 3.564296 1.7227906 -0.1883413 6.340965 6.493294 7.442984 2.8148105 5.4304833 0.6050464 3.8572323 -7.619542 6.289056 -0.718873 4.374825 5.6226745	Henicosan-1-ol is a long-chain primary fatty alcohol that is henicosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from the aerial parts of Siegesbeckia orientalis and from an Italian bread wheat variety, Pegaso, and its 11 near-isogenic lines. It has a role as a plant metabolite. It derives from a hydride of a henicosane.
137333867	2.1290054 6.8310604 0.4912776 -7.3393493 -4.5698442 -11.397854 -4.6178155 2.1059034 -2.517134 6.21818 7.2571054 -9.702699 -0.4116928 2.6177094 0.8060988 -3.5302303 2.3427715 -0.31319657 -15.79542 3.5355563 -6.4940333 -9.119356 -6.5433726 -11.662908 -8.304603 5.980192 3.0806584 14.55156 -2.7112958 -7.050867 2.1027749 -6.3062186 -0.39011014 7.6814294 14.429159 4.1249256 -3.8209136 10.123171 -2.352066 6.153963 -5.217471 -3.400149 -0.8238447 -2.5284722 -7.7569046 -0.687809 -0.20367725 2.7641783 -2.8524148 10.977873 10.570847 -0.77492535 6.4943767 5.8428264 7.77308 -2.1710253 0.914543 2.6091406 -1.042138 -4.0774546 0.1685395 -10.626024 0.19855927 12.378665 -1.0594498 0.23042277 5.5431557 2.2832558 4.342026 -6.849755 1.4796714 4.3137593 -9.248846 1.3320384 -2.0337253 -2.2120597 -10.413609 9.231705 1.9697472 3.2309752 -7.6895103 -4.4171705 -1.6182526 6.824915 3.5669394 -3.4160864 1.5636572 1.0797253 11.877454 -6.086579 -0.068377316 1.6215458 3.8315125 0.80339414 -3.4189005 1.0949113 3.1967921 0.6954964 0.4293255 0.14263298 7.4866304 -1.5716702 -8.419197 -3.402824 -1.1387866 3.7329826 -2.5140116 -0.9276706 2.3998168 8.217888 -5.5219083 0.67204016 -9.287134 -1.9499902 6.752107 -3.6101053 -3.5334735 5.9706445 7.8049603 10.583466 11.099421 2.3181722 -5.119868 -0.8565646 5.066593 -19.253248 13.561879 12.752604 -5.6779575 6.5337667 8.287514 -3.867397 -8.979521 6.572147 11.847379 0.16043326 4.84503 1.1482633 17.535362 5.368348 -4.421927 0.32942563 0.5342121 7.6674204 12.457529 -16.29796 -4.183464 10.925514 -8.573615 0.022414096 1.0080494 0.18817684 -12.072022 3.538488 -0.4398019 1.3153293 9.450811 9.736378 16.23179 -5.9529862 -15.322729 4.0125914 -3.0212443 -8.701502 5.410555 -1.9983717 12.87439 10.795177 -7.8705907 3.240483 2.6044643 12.426529 1.3055916 1.7474861 -4.022653 -1.8669758 12.0442095 9.614803 -8.659677 -8.597942 -1.2784241 1.1438503 -10.656595 0.9874395 6.541628 1.2098664 -1.5746516 -0.7619347 3.5936394 6.063456 5.6342216 11.038852 1.8452643 -0.70485353 -0.022703603 3.5280416 6.370986 4.784971 4.3083625 1.5419182 -3.6003006 1.8369147 4.4421034 9.353339 2.515043 -5.2480335 2.5613806 -1.0713631 1.6837382 2.2267919 -0.3455208 -2.8329668 1.2837288 -8.016017 1.362739 2.648372 -2.6016734 -3.1551037 6.0426645 -2.6050928 -0.15499595 2.8874867 -6.909752 6.2898808 -13.80198 -0.3696132 -5.9409256 3.1152856 -5.2356205 5.1020455 3.2201266 3.0401359 -4.321168 -2.8312876 3.4522438 -0.32403806 9.166649 -1.8626881 -8.693344 -4.337407 -2.2607229 -0.7762172 -0.4000205 -2.4252684 5.4258327 1.8450618 -1.0587413 -1.5314251 -5.413503 2.8120828 8.944377 1.6143478 -2.8783867 4.929591 2.685696 0.09349665 6.728338 -8.087824 -6.16504 -2.0135393 -0.46655342 -7.7740583 -1.4100887 -1.9598134 2.0109034 2.6893353 4.577905 -1.2543337 7.9741025 -3.6963494 -4.0306954 -3.083961 2.8938897 3.2194698 7.5607963 10.910047 0.2090477 -2.7343056 2.9080815 -1.1518428 -7.16383 2.2524717 -2.6625583 0.65014863 8.889294 -1.0996734 -3.2706704 -2.856617 9.583577 4.9822717 9.193306 -0.10370854 11.227196 -3.3753443 1.076069 -11.971191 1.2839271 -1.8363509 5.670133 4.6559286	Marinolate C is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of marinolic acid C. The major species at pH 7.3. It is a monocarboxylic acid anion and a member of marilonates. It is a conjugate base of a marinolic acid C.
91666454	3.6589842 10.898529 1.7405138 -6.426243 -1.2801343 -12.492535 -6.6449604 2.6893184 -4.373292 7.3957105 9.153073 -6.634774 -1.0194768 5.1405826 1.414942 -1.9017289 5.8552713 4.529531 -15.803298 6.0645876 -5.6559634 -6.6350055 -4.805092 -9.748835 -6.897417 7.756487 2.815035 14.879814 -3.0219495 -6.654192 0.62067676 -7.626806 -3.185708 7.935768 16.34579 4.9714193 -2.6679533 11.847698 -2.468798 1.7806591 -2.110372 -6.395686 2.0376096 -1.835491 -10.990667 -2.7209213 -1.4057359 4.3422413 -1.7563016 8.735245 7.730413 1.246472 9.103897 3.2357686 5.6471667 -4.807928 -0.04135661 2.1489174 -1.4262228 -5.293947 2.1197157 -10.768205 0.42199087 14.7564335 1.0738119 -3.2523584 3.7626731 1.8208569 5.920921 -9.031855 1.1161523 3.5376933 -5.873802 4.2551975 0.18411775 1.496332 -7.884955 10.87602 1.7929426 2.9112637 -8.1421585 -2.3548448 2.6414058 9.30187 3.2564802 -2.8152976 3.2854865 1.0159593 12.989949 -7.601621 3.461114 2.8762856 6.234896 -2.2833436 -3.2386775 0.79213077 -0.396496 -0.3288063 2.1013153 -0.5421436 5.7871943 0.74721646 -7.9745574 -4.1745214 -2.1103146 6.4108715 -2.5258372 0.51471555 2.5890467 9.888273 -7.596691 -0.56384027 -7.9219193 -3.5700102 4.2935433 -0.9753203 -7.984353 5.521559 8.794378 8.756618 12.552924 3.3535302 -3.7791321 0.34138608 8.982948 -21.056992 12.721365 13.483946 -7.1910086 9.541962 8.817605 -3.3312693 -6.9373493 6.133262 12.915995 -3.2481728 3.703417 4.5350337 14.181458 5.412926 -3.7995117 -0.56467307 4.666198 7.891587 12.070161 -12.2803 -4.406761 12.643863 -10.453888 1.0852281 2.5262575 0.18662155 -11.217779 1.9977534 -2.266668 2.681074 5.859139 12.200014 16.970009 -4.682259 -15.610298 2.9083436 -3.5359292 -7.71866 4.224646 -0.489757 11.2916 9.759357 -8.075128 6.555728 1.730151 9.755547 -1.2013304 1.51551 -2.8967857 0.4755598 14.911406 8.533641 -7.995948 -5.6583886 -0.09823169 1.9236075 -9.967457 1.0015154 7.2264442 3.312388 -2.93629 -3.1079564 7.346612 7.443397 6.4713006 12.342733 -0.13836837 -1.8196737 1.1431348 7.029838 7.7992377 5.4058404 6.529662 3.163116 -0.38983083 0.7692704 4.5530086 4.9850864 8.045727 -4.3975544 0.21187194 -6.1128683 1.140968 -0.37747604 -0.8512322 -0.14350653 1.8915528 -12.045508 -0.3485033 1.1299521 -1.2929488 -5.2443476 7.290634 -5.770156 -1.1270756 4.5652046 -3.5447059 7.5001173 -15.675162 0.16292933 -11.0462265 2.092145 -5.0894566 6.7063055 6.939484 0.6639856 -0.11270118 -3.9016862 3.4641876 -0.365601 13.7313175 -0.66105187 -11.083185 -7.206598 -1.4765345 -3.7791018 -0.54622304 -3.930727 4.3883114 3.2283938 -1.6960846 -3.0116768 -5.30293 4.6984797 11.32373 3.0481055 -2.747519 2.218729 7.116901 -2.9360898 10.495123 -6.647978 -10.4922905 -2.3393521 1.2848022 -6.2807918 -0.22568363 -2.8751237 4.258053 -0.13469318 6.135074 -4.462767 9.606382 -4.4340086 -6.3628645 -0.8570937 0.6597388 0.95557386 7.1256037 14.759176 -1.0858672 -4.065057 4.2011523 -4.908003 -6.885798 2.8720043 -2.6708822 0.9181077 8.294947 1.6608946 -5.08229 -5.1027946 10.31409 4.3434625 5.24531 0.06453198 12.150697 -3.4287114 3.4344647 -9.972914 3.1349976 -1.0781529 4.8186994 5.0481567	Prostaglandin G2 2-glyceryl ester is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin G2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a prostaglandins G, a peroxol, an olefinic compound, an organic peroxide and a bridged compound. It derives from a prostaglandin G2.
6999776	1.1396314 0.98305285 1.7943772 -2.7879384 -0.38630265 -3.120579 -0.8447672 1.6602814 -2.2629678 1.6459156 3.7241087 -3.847583 0.13986495 -1.5794356 -1.7547671 -2.0001886 -2.6261404 0.49326545 -1.8532379 -0.12367559 -4.2540917 -2.8519022 -1.833606 -3.787633 -0.29359305 2.0828643 0.9444842 1.2326639 -1.0187516 -2.8374796 -0.41367385 -3.5947533 -0.64575857 2.1391091 2.2965946 1.4043748 -0.7719052 2.4884648 0.5225923 3.8821423 -1.5768245 -3.800007 -0.11046101 -0.42110443 -2.4672227 1.3839407 0.08478522 0.83965063 -1.1047096 2.2224526 3.8338668 0.32380316 1.7354951 2.0482152 1.4445467 -1.1942428 1.9870619 -1.1939209 -1.16786 0.027301729 -0.15232757 -2.2764466 1.144897 2.8170142 -0.06716144 1.5985159 0.704466 -1.1601202 1.1325917 -0.3981734 0.23135084 0.5300102 -2.206852 -0.2816223 -2.046497 0.19342522 -1.2373905 0.52349246 -0.48011708 1.6444377 -2.0553281 -1.6676424 -0.15687777 1.9394467 1.1070894 -1.6894312 1.3660014 2.2844543 0.9965578 1.1335152 0.3347484 1.7983931 -0.26235828 -0.21038875 -1.7715085 1.2766675 0.39757675 -0.0538845 -0.059065998 0.40034842 1.2913108 1.0533438 -1.874677 -1.0940422 -1.9566406 0.3403132 0.33308953 -0.6263055 -0.37932056 2.1069736 -1.4801707 -0.9810694 -2.0877259 0.13352686 1.8224813 -0.39502102 0.8825835 0.6560868 3.0702324 1.5656645 3.5573206 -0.012254886 -2.360433 -1.012488 0.10714329 -3.0371056 2.9764354 4.08082 0.43906686 0.1961952 3.8431118 -0.6415823 -2.6142602 1.4470035 1.5066372 0.41248178 1.2471873 -0.16075309 4.7487087 -0.7390114 -1.1753521 -0.1869627 0.9830166 3.2172976 3.5074315 -3.1463966 0.29349515 2.4311428 -0.87637657 1.1591823 -0.36557236 1.3018643 -3.5880024 -0.34287667 0.48967892 -0.020522544 2.6621006 1.8858715 2.4525108 0.33382887 -3.273704 1.390853 -0.81725293 -3.1653066 1.5212736 -3.0116234 2.4191363 1.5732521 -3.0623908 2.5654845 0.7853725 3.4199324 -0.3699654 -0.30198628 0.20621738 -0.8488873 4.090295 2.0421233 -2.0305517 -5.4108124 2.631825 1.0539625 -1.8958135 0.75968474 1.697108 -0.1948079 -1.8151869 0.576345 1.772475 2.790512 1.921702 5.1744256 -0.7201388 -0.8059108 -2.5889502 0.77740175 0.07774256 1.5744822 1.242311 0.29342836 -2.6813085 0.10436289 0.68932873 1.8701698 -0.23880613 -0.8494301 1.335011 0.266751 0.9109503 1.9666762 -1.4833748 -0.7011477 0.22046557 -1.2217008 0.87000114 0.18398616 -2.4986775 -1.1298363 1.5848166 -0.24223845 -0.2162525 2.1829588 -1.5325992 1.1675677 -5.088229 -0.16862953 -1.3642575 -0.6316698 -2.7695918 2.272511 -0.54373294 1.897115 -1.9647461 -1.5978874 2.3262622 -0.5012307 2.9274263 -0.5546272 -0.18442489 0.947376 1.458019 0.20046918 -0.018950433 -0.7872647 1.2107229 -1.1870371 -0.43728882 1.1986234 -2.819544 1.8061352 2.4505477 0.91199446 -0.20744716 1.9664663 -0.21964233 -0.31617287 2.162797 -3.272592 0.63956416 -0.8684086 1.2321064 -1.2548544 0.2566825 -1.1227971 1.6435356 1.549682 1.3318875 -0.60449684 4.2562485 -0.4210904 -1.0385422 -0.56915885 1.6466063 2.0731606 2.4626758 0.20659211 0.8463601 0.024815917 -0.37601537 -1.6019924 -1.6703101 -0.50503194 -2.3139224 -0.48872676 3.4011438 0.6124089 0.0526184 -0.2672288 1.9176241 0.63954943 5.006576 1.7077487 2.1731303 -2.1623592 -0.026573002 -3.3086095 -0.3024762 0.06623511 2.3549662 1.4618939	D-norleucine zwitterion is a D-alpha-amino acid zwitterion arising from the transfer of a proton from the carboxy to the amino group of D-norleucine; major species at pH 7.3. It is a tautomer of a D-norleucine.
91853508	-2.1415658 5.7325587 2.8643577 -0.0075678937 0.2597891 -15.910664 1.7442669 -1.3687952 9.886561 3.0773067 -1.3954643 -4.28551 -8.561263 7.5693817 4.1598706 -0.91398656 4.832706 -6.6453137 -19.856472 8.586228 -4.6319942 -12.239353 -8.108554 -3.2653232 -7.451216 2.38721 0.88083446 4.4230533 1.9037997 -4.4111433 1.8847693 -0.84871703 2.3257952 6.847143 14.332862 -0.49698788 -4.108008 7.2991605 1.2050693 -0.0902935 -9.43328 2.3817832 -1.7830689 0.69406337 -2.0482051 0.020169288 -0.7633097 4.9739304 -0.2863653 16.601706 4.99568 -2.291647 7.808334 -0.59156525 11.877016 1.086219 -3.6905894 7.6389885 -2.7648547 -0.8725941 3.125284 -5.8152423 0.50751036 4.3834224 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199543 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842923 -5.4541607 -12.579928 9.074045 -0.7365627 1.8447189 -6.80175 -5.4346294 -3.796737 2.2235913 3.5902524 -1.2844386 7.326426 1.0961331 5.271621 -2.8911963 -1.0308539 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.249807 7.221018 -1.3350321 -10.354689 0.04335823 8.8116045 3.7954543 -0.40315825 2.1368504 1.0661709 2.481565 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.7472534 -10.765065 5.9618883 -0.73208654 2.9677012 -8.970778 11.816295 16.962255 3.6749847 4.523211 -2.7965095 10.92512 10.768888 -6.5255876 0.2416736 3.223079 2.3253498 16.250322 -3.7602303 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.014529 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386452 6.5798945 14.350768 -4.2301726 -13.26875 1.8997383 -5.7168937 -0.27043888 4.017728 -1.5704201 22.044468 5.711235 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.3643928 -2.4606762 1.2909333 8.137971 8.710623 -1.921868 -0.29101908 -9.155353 1.3946896 -8.078786 -0.42089662 0.32790846 -3.9079823 2.8614955 -6.464813 2.2520626 -1.2114959 4.9758477 4.3531885 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503791 1.6899654 -0.4774994 4.389252 10.120816 4.161597 -0.2979071 -2.4968767 0.65587986 0.1960043 6.1438656 2.0800617 -1.5055803 -6.408725 -2.9119563 -4.565031 6.165231 -0.75674176 1.0560912 3.1372309 -5.600255 -1.9175833 -2.3125327 0.459315 7.398263 -2.7152824 -8.305138 -7.4342337 1.404678 4.4106092 2.2821252 0.88877547 1.8658524 2.83342 2.40277 -2.9423378 0.26587898 8.599747 -0.44456905 -10.286951 -4.891045 -3.9692926 -1.951187 -1.9634635 -0.5530569 7.0604153 2.4884417 1.3616648 -5.3159013 -1.6002141 -2.8324502 2.7711592 2.6155045 -5.870985 5.5722685 6.130291 7.10251 0.008730464 -11.288508 -5.312571 4.022767 -6.888741 -3.7220259 1.6996775 -0.0985015 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.7736871 -0.113977164 0.11418321 0.258599 11.545534 11.1045265 -0.77539456 -5.041757 5.0998735 4.88217 0.50235933 -3.032203 1.5781816 0.26579565 7.218932 -6.6903243 -5.2253346 -4.175774 9.6674385 3.4310658 1.9572195 -4.542277 13.503807 -1.3460648 2.4739075 -11.022974 -1.2654358 -3.4645953 5.7101493 2.688315	Alpha-D-Glcp-(1->4)-alpha-L-Fucp is a glycosylfucose consisting of an alpha-D-glucopyranose residue and an alpha-L-fucopyranose residue joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose.
5483640	-1.4196146 3.9524317 -1.185021 -1.4464645 -3.6440825 -3.2264173 -0.48111412 1.5244112 1.208104 0.79358315 1.8552654 -3.3731916 -0.69180095 2.8582025 0.24225438 -1.011879 1.6252494 -0.42978764 -7.589475 2.5307043 -2.1669748 -3.8205519 -2.6412024 -1.7832538 -1.450365 -0.06935834 1.1302123 2.9987838 -0.6175555 -2.5339425 0.9549068 -2.8279502 0.35204458 2.8288872 3.2536287 1.3666883 -0.13908656 1.6689537 -0.381237 -0.016435605 -1.7044067 0.49374607 0.17404985 -2.8813827 -1.6123407 -1.9021935 1.032142 0.6966611 -1.011014 4.2166557 3.0372705 0.34364435 1.3821383 1.5076196 0.47458863 1.2243314 -1.0152471 -0.17940736 -0.50977093 -0.9744855 -0.7181088 -1.5635889 -0.090297595 2.8073556 -1.6945231 0.38023204 3.9528894 2.6680157 -0.2671229 1.7524219 -0.17303024 1.3667307 -1.230938 0.14699434 -0.21517661 -1.3278604 -2.7842119 4.9314322 2.2046728 3.8407125 -1.9135369 -1.716108 1.1110146 1.5630695 1.7230686 -1.8136631 2.1161523 -0.03017968 5.512059 -2.5773818 0.11113866 -1.6820031 -0.9268228 -0.35608232 -0.6199595 1.7082043 1.706102 1.0585952 -1.3791091 0.04410153 1.9159552 -2.3461373 -4.714 -0.99818116 2.5978985 0.12768117 -0.4289543 1.5806416 -0.6639836 -0.14000335 -1.9446704 -0.82133484 -0.67786384 -1.3725333 3.4397922 -0.60218614 -1.7666167 -0.6040522 2.4468122 3.288528 0.47561416 0.86755186 -4.8987513 -1.0849628 1.0512403 -3.3060675 3.3452957 3.418301 -1.9929549 2.234655 3.1944094 0.19346419 -3.9168837 1.5012145 6.813015 0.2992791 1.2491398 0.1866778 4.340534 3.3525665 -1.8730096 -0.5092597 -0.20717935 3.1191282 5.656277 -3.3860042 -1.856154 3.002788 -2.8732238 -0.5681774 2.7416298 -0.21995106 -7.056004 1.7179643 -1.119392 0.3128093 5.358674 2.5378973 0.7818202 -2.837815 -1.8943304 0.5996913 -1.6171489 -1.2069123 2.1947732 -1.7363223 7.368929 1.2582864 -2.3168929 -0.84030473 -0.6501184 2.29229 3.0766637 -1.9134592 -1.8867389 0.07483591 3.8141549 3.177935 -1.148223 0.43242836 -1.0609902 -1.3328184 -4.4117026 -0.32403567 0.703845 -0.6739476 -0.05531159 1.7720883 2.18518 0.75491256 1.088689 3.0177002 0.69654584 0.87353075 -0.4491779 1.3576764 2.8565905 0.06679808 0.30523574 0.42724553 0.22346827 -2.9351118 1.6584474 3.9230034 1.655423 -0.065935105 -0.6102712 -2.750101 1.0090892 1.4028056 1.8534819 1.424192 0.26587117 -1.0330833 0.39307362 1.6548967 -0.84584075 1.6195893 1.2642044 -0.114747435 0.40606222 -3.1785622 -0.002752155 2.9117851 -4.2693777 -2.157753 -0.16879621 -0.20678604 -0.41686943 0.055340946 2.4038541 2.4186618 1.7346629 -0.31561932 0.5549181 -1.2476025 0.9923819 1.0415198 -1.6129669 -2.4300961 -1.1890471 -3.9694958 -2.4461374 -0.30000973 3.0156815 -1.1130718 -0.020736068 -0.56504506 -1.5457551 -0.9089574 3.631957 2.5256355 -0.13630742 2.5903237 0.444901 -0.024617702 1.8748009 -3.5797691 -0.34858978 0.19322816 -0.6254369 -2.8196201 -0.6598021 0.53376645 -1.1748501 -0.4328626 2.0393732 0.010760531 2.4468794 -0.3438841 1.5673602 -0.61014545 -1.9425118 2.192639 4.184644 2.453474 1.1662441 0.7607395 1.1360611 -0.8509512 -3.7471309 -1.2494262 -1.2116218 2.6802132 5.0620255 -3.0402765 -2.866614 1.3857636 4.9988713 1.4995085 0.6848572 -1.8137388 5.7387033 -1.892064 0.7321334 -4.6478333 1.278538 -1.7389795 0.9643138 2.772969	Monodehydro-L-ascorbic acid is an organic radical. It has a role as a mouse metabolite. It derives from a L-isoascorbic acid. It is a conjugate acid of a monodehydro-L-ascorbate(1-).
3673794	-1.0566034 5.0606923 -3.2538967 -2.1888695 1.6867366 -6.046446 -8.700236 4.431745 -3.1535006 3.4035563 6.833832 -8.111329 0.007083334 9.423595 5.723654 -4.0436077 3.1875525 0.34991527 -10.93191 3.6823242 -4.8344026 -2.4010398 -0.08319914 -4.568726 0.7741395 -0.35752335 -3.2498288 5.1493897 -2.5248146 -4.815862 -1.6072494 -0.21051836 4.249381 3.986956 0.12284823 3.9045238 1.2495071 2.6783528 2.8909686 -1.8707204 -1.4400238 2.6503356 0.17197725 -4.7957144 -0.26304674 -1.1442411 9.1036625 -4.408421 -0.2825879 3.8486135 5.4933834 -0.5792636 3.2037818 3.8440194 -2.5508451 -0.0520219 -4.6542897 -6.031246 -5.092024 -0.6931966 -0.6849224 -0.8961735 -1.3301208 0.3157124 -2.144872 1.348236 -0.6290904 2.4801044 -2.4425962 3.8311207 1.4669716 -0.052972164 -2.573709 -0.3389895 -2.788858 -0.7929052 -4.756413 8.772471 7.147855 8.169367 2.249118 -4.4667745 1.6012986 1.0834382 -1.9794285 0.54195225 0.8969368 -1.3823216 7.1957607 -2.7743604 -2.2201293 -8.287808 -1.2469739 -0.6534069 1.8410559 0.69521135 0.21807909 -1.0522057 -5.8250804 1.1249077 -3.7310603 -5.5238266 -5.1142764 -1.4624835 4.508071 0.8144281 2.9278567 -3.6919127 2.418624 -0.11788742 -4.4599338 -1.8633718 -4.2215962 -2.0854826 8.984751 -3.4851267 3.222989 -0.04835183 2.2462423 7.889325 3.576543 -2.1717432 -6.6229897 -2.2454238 8.564872 -5.1301165 5.5835996 5.407341 -1.5385182 1.7191402 5.045619 0.92615724 -7.088494 1.5428934 8.632457 3.5182326 -2.9570472 -5.8549857 0.3744402 6.487849 -2.6714869 -1.852816 -0.5876944 5.330749 9.580482 -3.3709857 -1.6474531 1.9672537 -7.4483995 0.4726854 10.419272 -4.362157 -12.129374 1.6690257 -3.9556854 0.124242954 4.087758 0.49102867 -0.30238706 -9.207388 1.237957 -1.5887846 -4.09633 -2.700532 8.469317 -4.0522714 9.968316 4.3433056 -1.4865899 -3.2840683 -0.64227915 -2.305876 6.883781 -1.5527359 4.0442286 -2.2203908 4.068908 -1.8918943 -3.1819992 1.5539626 6.417726 -1.7966824 -4.6101823 -3.7335432 3.9909642 0.37986058 -7.2839007 3.9865806 -0.7620132 -0.59874487 9.165387 -2.8919842 -2.1633189 -0.7797307 -6.224382 -2.8358035 2.504237 -1.3527311 -2.0480623 -2.812896 2.0567613 -9.96722 1.188245 2.616956 -0.57141036 1.9031996 0.2422186 -3.0382583 7.3769007 2.427233 -2.9494781 9.847476 2.8992646 4.2912173 5.963291 3.688303 -1.0387675 6.214364 -3.1699753 -2.989644 2.4204063 -13.268039 -6.4199767 -5.3168135 -7.3435674 0.3582867 8.703543 -5.946096 3.9394343 -4.8396354 2.3591797 10.979901 3.5375857 -2.6878757 -3.589038 0.5752172 -1.1472144 1.4516858 3.2385614 -1.2844923 2.2205632 -7.9848566 -5.3139033 0.8834155 -1.5473778 -2.685704 5.98672 0.123242475 -4.341487 2.0999758 1.8697926 5.0568666 6.7789288 -0.06847601 -4.1426797 1.2986308 3.423658 -4.0997615 1.234052 -10.025445 0.03246263 -2.7584825 -6.7605634 7.094387 -6.854139 -0.5927962 -3.7618597 0.9676546 0.9090599 6.944313 2.9748235 -1.014296 1.3456696 9.008317 11.682856 -4.8655944 5.3487415 5.591745 0.96531856 -1.3537638 -5.436399 -8.759118 -2.8617845 8.01049 3.5553281 -3.3759048 4.4687924 -0.39469153 4.1929636 -1.1211576 1.21186 1.1043261 5.4651465 -3.1751628 3.0297801 -3.0980425 1.5368115 1.275658 -0.6173049 2.4279675	Cresyl violet is a cationic heterotetracyclic fluorescent dye derived from benzo[a]phenoxazine. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.
180	-0.38830018 0.13293421 -0.8584444 -0.48763275 -1.7052257 -0.6380309 0.28260106 0.059321135 0.1413271 0.71238935 0.910522 -0.35504445 0.26502854 -0.36805567 0.39940768 -0.89061975 0.14839908 -0.9014896 -1.4795926 -0.033163816 0.091462374 -1.0430167 -0.5880033 -0.69024163 -0.76710397 -0.7842281 0.4379726 1.4679067 0.024505503 -1.3705506 -0.09947566 -0.54790664 0.27675012 0.88767815 0.86697626 0.9522416 0.047531664 0.3715979 1.0278723 0.25755537 0.60757494 1.4334539 -0.0048085004 -0.9285447 -0.6704358 0.16417009 0.16747214 0.27854466 0.31845552 1.285141 1.0895596 -0.64415556 0.26709723 1.1256456 1.0907595 0.30089533 0.061066896 -0.8778401 -0.048935786 -0.7722001 0.33643895 -0.037481885 0.7482598 1.3296924 -2.0650852 1.0099257 0.94102633 -0.28590348 0.049515113 0.2856307 0.58681804 0.8388905 -1.8489218 0.13189352 -0.23486534 -0.13162252 -1.5043817 0.14507243 0.49763036 0.088552594 -1.0542002 -0.4894942 -0.4222716 1.1110624 1.1206176 -0.80062264 0.27278656 -0.9475143 0.62518626 -0.19436194 -0.68168354 0.007990426 0.22575289 1.0355562 -0.3032288 0.2962864 1.4867254 -0.3681569 0.04209271 -1.2383244 0.90784335 -0.64893496 -0.35453883 -0.4648493 -0.77009165 0.19269198 -0.49413943 -0.41614407 -0.046039805 0.84328127 -0.26357922 0.008891419 -1.3250686 -0.5364508 -0.102275886 -0.4896971 0.3953846 1.1424315 0.29851562 1.1561531 -0.39265698 0.56062317 0.67551124 0.18309262 -0.22278503 -1.1866342 1.5959246 1.2810602 0.025590733 0.9795593 0.9659192 0.4525033 -2.3716435 1.1207666 0.8852831 -0.021966971 0.04692739 0.70350206 2.977032 1.6031641 -0.6029202 -0.17696854 -0.9665155 1.0267308 1.523162 -2.7976866 -0.9391748 0.8787677 -0.6811646 0.26342607 -0.45707563 -0.18918802 -1.7788544 0.71665144 0.70244765 -0.41540572 0.8741808 0.681376 1.3406031 -1.0109158 -1.6789424 0.16431311 -0.2827996 -1.2294401 -0.39234 -0.66415906 1.2944574 1.5328814 -2.251809 0.44433814 0.6957396 1.737248 0.20609975 0.87646395 -0.2958076 -0.7649966 1.636934 2.2946954 -0.48819655 -1.0795118 -0.097062126 -0.07456774 -1.5873315 0.93407214 -0.14935401 0.44065702 -1.6124132 0.71672374 -0.13276534 -0.28803268 1.1345681 1.2610463 1.0123434 -0.5161094 0.71472317 -0.07127261 1.0926099 0.31904805 0.5217022 0.43408373 -0.42551726 -0.0009541381 0.16291977 1.419023 -0.60204357 -0.06577293 0.4474843 -0.17129175 0.29458156 0.7747368 -0.022315934 -0.08720522 0.22318685 -0.76171905 1.0549122 0.64062846 -0.3056198 0.2266618 0.21628116 0.8823262 0.27168432 1.125569 -0.9386589 0.31228465 -0.9094509 0.94206184 -0.23312163 0.66264033 -0.85622 0.7491547 0.49415058 0.9115929 -0.9638693 -0.7667192 0.5457663 0.59410095 -0.4086721 -0.24090125 -1.1803045 -0.71148455 0.52487904 0.72264886 0.21204203 -0.13154425 -0.4638781 -0.34767666 0.55157185 0.24781996 -1.1124308 -0.2211047 0.384073 -0.042556524 0.48118207 0.4492491 -0.0263891 -0.12561345 -0.1056342 0.17709161 -0.07013126 -0.35784078 -0.5425935 -0.8272739 -0.7445493 0.03616435 -0.44511133 0.75687695 0.025916696 0.49799648 0.8416779 -0.7373192 -0.5700187 -0.41128272 0.5004619 1.3361984 0.043912977 -0.7384424 -0.38467896 0.7456229 0.7202321 0.26894194 -1.7126296 0.96914625 0.041011237 -0.030652493 0.6105808 -0.94671696 -0.14277062 0.6047448 0.67010915 0.4472931 1.7210935 -0.25090867 0.87619054 -0.6561619 -0.29655516 -1.7805793 0.2931624 -0.3398639 0.38407177 0.19079573	Acetone is a methyl ketone that consists of propane bearing an oxo group at C2. It has a role as a polar aprotic solvent, a human metabolite and an EC 3.5.1.4 (amidase) inhibitor. It is a methyl ketone, a ketone body, a volatile organic compound and a member of propanones.
439940	-1.7049367 3.0630322 -1.203303 -2.0208201 0.084991165 -5.4797797 -2.2832284 1.6503149 -2.926707 0.8822303 3.1525295 -4.156288 0.85438097 2.711268 1.7985146 -0.06112635 0.2700232 0.26518703 -5.754129 2.791112 -3.022515 -3.1933222 0.29402268 -4.4564633 0.22786689 -0.1633856 0.044925407 3.0628479 -1.6560135 -2.5426486 -0.57428133 -1.864491 1.6911119 2.315347 -0.03551413 3.083609 0.60091406 1.5337888 -0.5252205 1.7594686 -2.5069027 1.8484093 1.0505061 -1.6776571 -1.8447838 -0.69645727 3.4639144 -0.4466133 -1.1430166 3.12519 3.5045326 1.6968493 0.4340415 1.1409091 -0.45874226 0.43849123 -1.6313075 -1.0012207 -0.9328996 -0.39399728 -1.7568675 -1.3873395 0.7944677 1.5054982 -1.4173717 1.1786638 0.82378054 -0.40995228 -1.0597453 1.7429173 1.27158 2.8519092 -0.6403309 0.82019717 -1.7580836 -1.56878 -2.8965852 2.9684854 2.4382014 3.5014002 0.0047346354 -2.7458322 0.25045204 0.051944435 0.01729317 -2.5527728 0.3575665 0.1438591 4.268304 -0.20942494 -0.48323375 -4.2870674 -0.7769854 1.8920158 0.5137181 1.4665155 0.10936968 -0.38710034 -4.9304323 -0.41220835 0.27986777 -1.8154216 -3.8285534 -2.9329045 2.5988193 0.11288549 -2.163399 -0.7110228 0.1888133 0.018699955 -1.6054176 -3.5351534 -2.2477083 -0.84605324 3.045935 -2.2695346 2.0795293 1.0557532 0.43073422 2.7640285 -0.13783251 0.24380264 -3.5574214 -1.5486141 3.400164 -2.3730555 2.263239 4.9660854 -1.0910181 -0.097081244 2.2904854 1.618398 -4.397632 0.39582545 3.8301005 1.382251 -1.9719598 -2.3058808 3.300556 0.6860838 -1.5119976 0.03126111 0.17853495 2.613405 6.944017 -4.5893517 -0.87061787 1.01828 -2.763666 1.4472637 3.9746053 -2.779755 -6.368631 1.4267453 -0.2952582 1.1089897 3.5431955 0.75158125 0.63637364 -3.5955367 -1.3509715 -0.33895078 -0.61972946 -2.078157 2.014665 -1.8404567 7.1856456 1.8235866 -1.499341 -2.157312 -0.6831398 0.907032 3.5652564 -0.2517112 0.81872165 -1.3182518 4.38895 0.9572929 -3.8185616 -1.0263357 3.512155 -1.7437694 -5.0649858 0.015163537 2.6062489 0.9053253 -3.3295982 0.43984178 0.04716727 0.9331583 4.3429217 0.22930408 0.8246708 -1.7538532 -2.9206958 -0.1304541 3.1548893 0.5208211 -0.64802486 -1.2720854 -0.7149314 -3.6960897 1.4068075 1.8513424 0.8203684 -0.5900684 0.6619365 -0.7124771 3.9210799 1.842771 1.1094762 2.3698657 0.22085387 0.72073346 2.5783381 1.0752771 -2.9014976 1.2336842 1.2763875 -2.220938 0.79627323 -2.63391 -3.4062476 -0.36292657 -5.152244 0.1836982 1.5312243 0.90904903 -1.4137722 0.043668047 1.9023834 5.037904 -0.27274796 -0.91854846 -1.1293383 -0.28049332 -1.1953835 0.6384824 -0.80095655 -1.5411817 -0.034727007 -1.438722 -1.1578943 0.25713813 1.0274935 -2.1214929 -0.008883126 -0.33715 -2.7694561 1.4045482 2.151068 3.9423075 0.0139045715 1.2915078 -2.626954 -0.32621738 2.2377799 -2.2349107 0.06762479 -1.6537132 -0.5821122 -2.3954742 -2.1316814 1.0947075 -3.2294412 -0.48723218 0.7451453 0.3078664 1.5841212 0.45742917 1.2396936 -0.6394451 -0.75499487 4.261187 5.7262635 -0.8868931 0.653038 1.2765027 -0.23071857 -0.13045326 -3.986289 -3.417094 -1.3287119 3.468809 3.1070418 -1.9006714 1.9021482 0.18846671 3.2985246 0.34118438 2.473755 -0.791565 4.120345 -2.5955265 -0.42240596 -3.466825 0.44285864 -0.9948179 2.3604991 1.9395651	(S)-4-hydroxymandelic acid is a 4-hydroxymandelic acid that has S-configuration. It is a (2S)-2-hydroxy monocarboxylic acid and a 4-hydroxymandelic acid. It is a conjugate acid of a (S)-4-hydroxymandelate. It is an enantiomer of a (R)-4-hydroxymandelic acid.
3022253	-6.4354196 14.021045 -8.698192 13.312835 9.014841 -4.0423117 -30.774868 -13.688806 -8.161356 27.517263 27.01135 0.52691525 -18.99658 38.599464 -25.326267 13.18809 45.651608 -23.489925 -38.854267 23.690617 -60.721046 0.6768416 21.243975 -16.591602 -36.667694 -3.6734333 13.136093 14.857731 27.132086 5.9854546 -26.36774 28.057495 18.391474 33.272404 -5.768909 1.8732766 62.596584 5.4837513 -17.212868 -7.1082697 -18.926863 -14.169336 -5.6130147 -12.494246 -36.97908 -13.3026085 18.803432 -19.80397 6.2157083 -13.231636 20.472143 37.949112 26.403757 -15.190575 0.71127594 31.40216 15.700182 -26.06453 -14.662702 -22.15491 37.83631 -1.4119552 13.490991 1.4215133 6.983088 3.2423313 22.939566 2.891255 29.561066 7.4802322 -18.55604 23.572674 -2.7770157 11.2403965 -14.706429 -17.460804 11.687281 3.9171119 39.28667 -28.22858 37.730843 -4.1716805 -6.9464374 -5.5679607 23.615473 -24.500704 18.27531 15.213094 41.213516 11.140616 -40.272522 -49.76578 20.922804 -0.9051907 -11.751006 8.108471 33.656513 -8.277607 -4.8030615 28.1006 31.472939 5.323168 21.979229 -5.718384 -30.374866 30.147137 -2.5921454 41.17683 10.166132 28.416248 -32.599926 3.5384455 8.418539 -13.120408 -31.124802 -17.201893 -48.34336 1.2421753 4.9280276 -3.3107412 33.940777 -28.139563 -29.63256 -16.174175 -15.131665 -22.268324 39.07722 33.335754 0.6815749 37.164925 17.928598 -27.363194 -48.645893 30.72586 29.060139 25.60245 7.4496164 -14.203554 5.4795775 -2.3388028 -3.4773185 21.122522 29.515764 49.52542 35.4132 -61.375458 -23.60678 32.52125 -25.833506 13.552755 -11.0495405 -38.54392 1.5709168 38.845604 -11.9935255 -13.593179 21.279604 39.33642 5.230851 -0.1518136 10.0448475 -2.8990085 -13.015766 2.1849258 -34.188652 -9.693496 41.124317 -13.023306 -14.767821 -13.443655 -9.890179 6.0485926 42.45811 1.332991 45.050972 -42.949505 51.776615 4.6978884 -4.028891 21.193207 41.99245 16.638073 -0.016571872 -16.215513 41.31283 9.062804 -34.62381 4.211129 33.005142 18.886555 56.934395 26.8665 5.998926 -50.835186 7.9801717 -0.58011824 14.764741 -12.122499 -20.99154 36.919357 9.059044 19.464178 6.76305 8.372241 -4.793507 10.023551 -28.28621 -23.3488 20.065521 11.51694 -14.978634 13.065077 0.47339135 23.847855 32.437508 23.401997 -21.173307 21.975636 -35.934948 -3.0960732 22.378311 -18.506413 -19.661142 -33.197605 -22.214352 -21.89059 -9.86569 9.675554 18.634907 2.5093238 27.665503 63.208626 12.886439 -11.763166 3.2896342 24.288406 -10.98708 23.23031 6.790436 -17.138968 7.699663 10.084399 -5.4897428 41.012447 6.116764 4.336838 26.973274 18.65476 -36.940495 -6.688402 8.5661 42.811737 46.471916 2.1060777 -42.16874 13.118203 8.638807 -34.005905 4.6657043 -4.738456 -14.18494 16.5624 -7.939505 -5.247791 -10.038246 -26.517897 15.742621 -8.409669 8.70588 -5.91782 13.253628 3.0017962 33.912342 1.6801962 67.26245 -9.972805 -3.5227532 -5.537901 -10.312311 -15.776785 -39.02133 13.161285 -52.528034 11.156492 17.025827 -2.1120176 -27.61383 -46.065014 -11.636502 25.998638 29.8275 21.013037 28.786806 -11.78655 16.764778 -43.37204 -4.625252 60.05012 20.43724 14.272649	Bisperfluorodecyl phosphate is a dialkyl phosphate in which the alkyl group specified is perfluorodecyl. It has a role as an environmental contaminant and a xenobiotic. It is a dialkyl phosphate and an organofluorine compound.
201298	2.2023277 4.8173785 -3.9519415 -1.6548947 -0.98398656 -5.820443 -8.278571 -1.5997219 0.2513864 1.1342503 7.705757 -7.3784766 -0.20477356 14.333328 5.218286 1.9799982 7.7955174 1.8226281 -8.481058 6.9455204 -1.4560018 -4.094514 -3.0711448 -5.331652 -0.52228 -0.016975477 -3.504233 14.492849 -0.82071126 -0.47984576 4.2853684 -2.1989653 3.8430653 4.8423905 3.0099232 0.9432334 -0.029405951 3.8337283 -0.21732846 -6.356057 -3.1197927 1.9411565 1.2865236 -5.5693607 4.919757 -8.030701 8.791203 -9.458399 2.3616874 3.4749773 4.8295636 -4.005926 5.65314 2.9996 0.22857672 4.3773584 -6.266082 -0.43701696 -3.7917895 -1.6828871 -0.8994959 -4.029463 -5.5006194 7.778377 2.041592 -2.128076 1.1008258 1.4684012 -1.3654943 3.6789236 1.2478507 -1.8788074 0.9649148 -1.1062456 1.3480438 -4.2177567 -9.305977 13.387208 11.235726 6.5152817 -0.21205254 -2.8949375 -0.9145141 2.2979503 0.35790926 -3.7718046 -0.6096854 -7.411603 15.9961 -5.5762672 -1.7941096 -4.597311 -3.2183037 -0.6847495 -2.2103548 4.0081053 -0.0045803264 1.4805425 -1.7459301 -0.1769572 2.417888 -12.196803 -9.408586 -2.3994195 4.5437865 4.835624 -3.0433662 -7.0636725 1.5465158 2.2206662 -4.083637 0.48028243 -0.67565364 -0.33841515 8.812795 -4.484499 -1.8693157 -0.4391739 4.988824 5.743997 4.6033893 1.807023 -1.5004189 -0.7481252 10.23806 -11.196428 8.693401 5.107505 -5.107401 6.054311 1.212768 1.219594 -9.885657 1.6793892 10.55755 6.8487806 2.4791832 -0.06582716 2.5920846 8.293129 -4.986182 -1.033991 -0.9793863 2.9969096 3.859044 -5.430349 -2.4700692 1.2298882 -8.012003 1.6930971 3.2991939 -4.216108 -12.272508 2.2145026 -1.4400797 0.7543518 4.819861 -0.77279246 0.36785883 -6.414035 -6.0277333 1.4047039 -3.5711846 -4.102365 3.5676079 -4.1242876 9.625425 6.0922165 -2.1288967 -4.903842 0.023801968 2.7196245 5.304431 0.06629985 -1.0726149 0.3340769 0.33228946 4.5849457 -4.303071 5.460418 1.6363233 2.4837642 -7.8253775 -5.4206586 3.8860812 -1.9187056 -4.698916 3.0156803 0.60402334 4.2483993 3.6112866 -0.18477541 2.1787198 0.86493945 -6.2230954 -2.439931 4.66832 -2.5603938 0.86648726 1.5470772 5.9396024 -6.81122 5.0769467 5.3192677 3.2875824 0.9781204 -1.2307178 -0.60703856 2.6516094 4.431644 -2.479206 3.0811353 -0.29396066 -3.189708 2.6313784 3.5516086 1.8664039 0.6811532 -2.6824563 -0.86230177 6.9923854 -8.405068 -5.4346237 -2.0198574 -4.243653 -6.744557 5.67855 -5.135263 2.5435429 -3.067165 7.403285 6.7735972 5.5714626 -2.2701437 0.006027408 3.9165986 -2.9522624 2.77032 -2.2528806 -3.1260622 -1.6251625 -10.048636 -7.533899 0.39772367 -1.4484098 -1.9415506 5.5116673 2.3959877 -2.795138 -2.1936445 -0.3622357 8.760581 6.5108895 0.17691603 -3.2816916 0.039542794 5.5193458 -6.9894595 0.46672022 -6.0345783 -3.1971836 -3.774034 -3.806132 2.3057652 -9.093571 -0.9063667 -3.6222646 0.6848008 2.71359 6.0937567 2.1196704 -5.219391 2.5230057 11.633729 9.942745 -6.9969134 2.4698405 3.3730617 -2.5161335 -3.9382598 -15.564102 -6.526012 -9.695296 7.0073743 5.0689096 -6.8658466 2.9310498 -2.7410355 6.900198 -0.115996905 0.7261617 0.7295227 9.578159 -1.542129 3.2262967 -9.213015 0.90969115 -3.6169925 2.100486 7.5930247	N-methylbulbocapnine(1+) is a aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of bulbocapnine. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a bulbocapnine.
99931	3.6949267 7.4081187 4.191716 -12.307745 2.7030065 -8.527037 -5.131974 9.318989 -8.318206 4.932529 9.436559 -12.996509 1.8111805 -6.7637606 -3.951761 -6.651905 -2.0097086 9.503855 -14.876189 -1.451976 -8.643821 -4.770414 1.6296515 -20.537128 -3.244436 11.204073 0.3232753 12.902337 -9.752861 -8.894682 2.2923617 -9.002267 -2.6295652 8.847962 10.647382 8.822724 -9.007401 23.07084 -2.6107454 11.975871 -5.017924 -13.919988 -1.2154557 -5.3909554 -16.384369 -1.3422426 -4.8070645 6.975388 -1.4784441 11.988995 11.97883 6.3541617 8.890666 8.783498 8.007642 -11.731403 3.4360447 -2.7565305 -0.01695931 -4.4847484 -3.909288 -17.708136 2.0046182 20.398859 9.40618 1.4850026 -0.5967722 -2.3224597 6.8809285 -1.9804612 -1.3919472 -2.20947 -7.856781 10.231033 -4.23591 -0.06384603 -2.4963207 10.140487 1.9605917 2.918382 -11.466771 -3.2980037 -0.043586247 11.042641 4.571897 -0.019403711 6.6259513 6.747523 20.31892 -10.2162 4.969912 10.439609 8.496893 -1.2247325 1.5358452 -1.8168892 4.095443 -0.70247114 9.615577 11.647623 9.226445 7.218826 -8.171896 -1.3730206 -15.782349 8.017774 3.3695662 1.8523475 4.9506874 15.263928 -6.755464 8.779977 -12.796275 -2.7157257 2.3552697 -0.50861204 -3.0396457 6.3959355 9.936443 14.127753 18.405241 5.925773 -11.777412 -2.1324344 6.2585044 -23.627882 12.138862 17.738434 3.887045 10.638004 18.548504 -10.774643 -6.918089 8.444746 12.417005 -3.0115051 7.114988 6.0688314 22.368572 0.12362104 -12.241336 1.7847185 -0.22275688 7.4603977 18.93866 -25.029428 -8.319725 18.16781 -13.196588 3.3487859 6.0033584 0.89886844 -10.937164 4.3571787 -9.058559 6.4278345 11.095287 17.823814 25.232414 -1.7454362 -17.426016 2.733094 -9.9462185 -12.602027 12.038608 1.5596801 11.631577 15.280888 -8.908902 13.052199 8.313183 14.516437 -2.9538124 2.0655982 -4.7648582 -1.3954452 23.050957 9.36371 -21.049414 -21.680096 2.3252084 1.766456 -8.385173 3.3161016 11.495667 7.389394 -3.2354767 2.2928247 8.768381 14.529975 4.011701 21.683542 -4.1815977 -0.30805117 -1.2943773 0.9744388 2.701346 12.327255 8.194201 3.0850902 -12.217851 -2.002125 5.935336 7.226345 3.1789808 -12.367232 1.6898897 1.3047961 -0.41304874 3.0071032 -7.9216413 -2.036273 8.8784275 -15.081019 -0.09412467 -0.6599985 -12.122162 -3.4044342 15.899164 -5.3701534 -5.7354274 10.18535 -9.575183 9.187858 -30.16762 4.104806 -8.2202 1.8461137 -11.461343 11.547554 1.5997666 3.9426968 -9.9417305 -9.387019 1.8838555 2.2519689 20.170902 1.0300626 -8.201513 2.1008537 -1.2841331 -4.80655 6.0075164 -4.2343564 5.728004 4.875759 4.7088094 -3.9626203 -6.4401703 12.175682 10.035437 -1.9240911 -3.112616 1.2950118 3.2450469 -5.1993804 9.832998 -12.906858 -10.701514 -6.556377 2.8321671 -10.142736 0.4066937 -7.535905 10.4461975 -0.85869056 -0.19929959 -10.600883 12.502621 -5.9073935 -8.65719 -6.453596 3.1929913 4.7200212 2.5590541 19.43975 -7.7006564 -8.903391 12.115304 -6.4531775 -8.614697 -2.0583675 -5.193106 -4.2664804 14.493856 7.0894337 3.5054216 -3.4106624 10.53274 8.456364 14.766422 4.2512097 11.350519 -0.7321375 6.881213 -13.738593 9.119549 -1.7504992 7.300462 9.61132	1,2-dipalmitoylglycerol is a 1,2-diglyceride obtained by the formal acylation of positions 1 and 2 of glycerol by hexadecanoic (palmitic) acid. It is a 1,2-diglyceride and a dihexadecanoylglycerol. It derives from a hexadecanoic acid.
3084462	2.709609 3.2743068 1.4688017 -7.711407 2.935204 -4.2413964 -2.5739977 7.807609 -7.569455 4.7706866 6.517971 -10.0842705 1.8857281 -3.7913394 -2.3830016 -4.9483075 -2.2019355 7.9819503 -10.193059 -2.3158445 -5.926467 -3.4159818 0.57253397 -16.005737 -2.6334007 10.32025 0.23818469 10.334662 -6.9010024 -5.282623 1.4544905 -5.6933937 -0.7138677 6.550873 8.405908 7.6959486 -6.8181806 17.488163 -3.2607663 8.769733 -2.2741973 -13.072696 -0.5868936 -1.8683187 -11.628124 0.28072074 -3.1387076 3.336685 -0.7417939 7.370879 8.085584 4.5315127 7.43302 6.1912694 4.9675417 -9.7133255 0.9489143 -2.4910412 1.4961056 -3.252241 -2.8317635 -12.744536 0.3267852 15.258726 8.68807 0.8046941 -2.3185263 -1.3440167 4.104998 -4.056806 -0.5987226 -3.9314003 -4.246845 8.164625 -1.9884602 0.9646225 0.40000698 6.8024626 1.4139274 1.1692052 -8.712998 -2.0588748 1.4536934 8.542409 1.960824 -0.06824623 4.222518 2.5368984 13.62768 -7.4813714 3.6732798 9.729354 7.844174 -2.392036 0.99808514 -2.5534635 1.1760933 -0.63675845 7.442228 9.941195 6.507439 6.52613 -5.7082543 -0.034384064 -11.202858 7.4236135 3.090613 2.6616943 5.623088 10.558716 -5.980968 8.442663 -9.889615 -2.1524112 1.1682489 -1.4138148 -1.2807075 4.7197695 7.387978 12.239466 14.37897 5.692815 -8.208277 -0.8700044 4.332857 -18.076496 7.5041976 11.842744 1.9450356 6.650985 14.252977 -9.832479 -3.9579735 4.3331265 6.901552 -3.8092625 7.139283 3.5956674 15.001931 -1.3071251 -8.690953 2.0838318 0.8069265 5.871944 12.316337 -17.071617 -6.7657347 13.368523 -10.192956 1.0523459 4.1929736 -0.6011458 -7.471451 3.2607725 -7.166261 4.786309 6.52787 11.702313 17.271666 -0.012528539 -10.930236 3.806451 -6.9570093 -8.87191 9.842646 2.6906908 4.913433 12.238169 -4.827778 8.602616 4.8533726 10.52117 -2.626657 0.81453013 -3.2502913 -1.1032307 15.568862 4.591893 -15.737028 -16.116516 1.3357483 2.0088012 -4.882203 1.1999395 8.79327 5.541532 -2.5636044 0.24768785 6.8635645 10.824375 2.191845 15.222471 -4.3299117 -0.41428304 -1.0915326 2.4236898 0.25442463 8.710336 7.30515 2.617185 -9.067084 -1.5424968 4.280122 3.3437111 2.2704682 -10.220306 0.9666747 0.6293744 -0.14161086 -0.08259769 -6.0118723 -0.6164474 7.784668 -12.5701685 0.24072455 -3.2616477 -8.274585 -1.974533 10.063996 -5.4457 -4.8809752 7.5140038 -6.2845206 5.2808623 -21.636225 3.4047627 -6.232449 -1.0515435 -8.56034 9.817889 -1.2496505 1.6607631 -6.7674623 -4.5991464 0.30921167 0.52861047 13.251972 -0.011965126 -4.5125356 1.9491718 -2.4477513 -4.8659983 4.6812453 -3.0643997 3.1584969 5.66891 3.523486 -3.1176233 -5.143396 10.273494 6.669206 -2.2527423 -1.2042389 3.4434605 1.8458505 -4.2237206 6.9487505 -9.83386 -8.886472 -5.1890216 1.2554781 -6.6778636 -1.177553 -6.1597223 6.2729106 -0.36799002 1.245136 -9.42189 9.618206 -2.6272683 -7.5329156 -5.863159 0.73769194 2.714964 -1.1670839 13.389691 -5.0210614 -4.9689865 9.974699 -6.340775 -7.485413 -2.148112 -4.885137 -3.66897 10.315964 5.2169175 2.1676388 -0.46548524 7.8719506 8.456403 8.917317 3.1274397 5.973304 1.0226871 4.1106143 -7.2647715 7.9235215 -0.80875885 4.9951673 6.017757	Hexacosanal is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of hexacosan-1-ol. It is a minor component of barley leaf wax. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a hexacosane.
25245804	4.175359 3.819068 1.8969812 -4.75659 -0.8623306 -3.5239768 -3.3025894 3.0418708 -5.9346027 4.5236983 6.9168835 -4.505674 3.2597258 -0.5091353 -0.23969465 -4.231857 1.7166455 3.5518322 -6.95181 0.97162735 -2.781199 -3.1610765 -0.63386136 -7.605518 -2.836497 3.7438052 2.468773 6.9904604 -3.5465157 -4.9008074 -1.0337647 -3.938815 -1.6627754 3.6129181 7.313434 4.50425 -1.3171389 6.7293253 0.08909246 5.1646366 -0.40302265 -5.5815125 0.21022467 -0.44081062 -4.9266195 2.7227604 -0.7714716 0.5680258 -1.5487322 1.207783 5.509618 3.2677271 3.8869395 4.5170674 1.2842267 -3.7127907 -0.06591177 -1.0531458 0.804227 -2.4599977 0.14952007 -5.413891 -1.1832901 7.125604 3.1195683 1.0219346 0.826065 -0.91884047 3.3190026 -4.8145967 2.802635 -1.4822749 -4.0024347 0.97665226 -2.0507848 0.7439694 -2.054788 4.1298237 1.2799029 1.702703 -3.1030445 -0.78217876 0.47930962 6.0759907 1.2065995 -0.5094177 -1.2639165 0.84392005 6.0742044 -3.529032 1.8855433 4.108998 4.1250806 -0.8913215 -1.4943144 0.21420544 0.09145257 -0.14614418 1.4653645 3.0787501 3.3951218 1.0511258 -3.5406256 -0.9424548 -5.693734 3.8975372 0.17668436 0.0741286 2.747996 4.6044188 -2.8918 1.9308506 -6.7510667 -2.6354651 -0.16492282 0.2292874 -2.3996148 3.5427313 4.2499847 6.1006193 8.799063 -0.18731433 0.3824396 -0.07842675 3.796471 -10.590252 5.021977 7.089654 -0.5313971 4.6608076 6.9519415 -4.6997557 -3.2236354 2.4309647 4.351333 -2.1536932 2.7538798 0.37004298 8.767787 1.5170381 -2.5092182 0.77805 1.0323987 3.4988754 6.3238106 -9.708722 -2.9194865 6.184573 -3.8571541 -0.533117 -0.52756715 -0.5479932 -5.5152764 1.2425126 -0.8792801 0.23685509 1.3345165 5.4854984 8.807674 -0.60109365 -7.7678475 3.9928746 -1.4330611 -4.2774224 5.605058 -0.6522814 2.2281835 7.2490363 -3.0541718 4.1140614 0.82365125 6.0761476 -0.68841416 2.3270042 -1.3387609 1.1749899 7.943799 2.5690026 -4.577073 -5.595342 2.3968704 1.4475386 -3.83184 0.14311601 3.8222413 1.9432476 -3.4050703 0.05797924 1.9742538 4.985404 2.2066777 8.453971 -0.19749483 -1.0930539 0.5242158 3.1142504 3.566053 3.1174936 3.8672216 1.1325537 -2.0888457 0.48934028 1.5622343 1.368907 0.5567333 -4.1223607 1.4525493 -1.812273 1.8018787 -0.38164502 -2.6710165 0.7932914 4.522211 -5.578276 3.1218736 -2.894756 -2.30771 -4.1525517 4.4099994 -1.7712731 -1.9308051 5.675025 -4.1367188 2.8641968 -10.689485 2.2788062 -3.3639433 -0.80014884 -3.7591183 3.2935243 1.4824094 1.5672919 -1.4620137 -2.8796031 1.6007656 -0.63809365 5.608013 -2.4855006 -3.178556 -2.6156967 -1.1842724 -1.4954416 1.1370612 -2.2753706 0.8314632 3.019351 0.04220007 0.5472636 -3.162258 5.533683 5.112704 0.45100656 -0.6710787 1.1694131 1.3819659 -2.8897805 5.8334193 -2.6161733 -5.0834694 -4.447575 2.752634 -4.3181653 -1.6643362 -3.0545034 1.704052 1.8078673 3.313714 -3.126025 5.7617364 -1.4508748 -3.629536 -1.9163332 2.2725768 2.8612993 -0.78148615 6.492807 -0.40033805 0.31998515 3.6495767 -3.4687178 -5.0866947 2.3339193 -3.3318183 -0.59348166 5.1435547 3.749176 1.7252321 -1.3412505 4.2146254 4.4218183 6.2077703 2.2861545 2.6595159 -0.27350295 1.7735268 -2.4462075 1.7015091 1.3177716 3.045457 2.705642	(3E,5Z)-tetradecadienoate is a long-chain unsaturated fatty acid anion that is the conjugate base of (3E,5Z)-tetradecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (3E,5Z)-tetradecadienoic acid.
17825102	2.2017026 3.3186786 1.1754433 -4.5515647 -0.5007934 -1.1437254 -2.9777503 4.0539007 -3.7149591 3.9555707 3.412343 -3.6870964 1.8952255 -0.94002944 -1.3499936 -2.594233 2.3780587 2.5966287 -5.1019344 -0.16112112 -3.1427188 -1.2876279 -0.46256658 -7.326142 -2.4068096 2.1376326 0.5096947 5.993908 -4.1724353 -3.5231183 0.23881403 -3.178642 -1.449068 3.7956617 5.055179 2.5243878 -2.349452 8.969486 -1.5021367 4.121828 -1.3095051 -4.9175043 0.41164455 -1.4823635 -5.177889 -0.84432185 -1.5005761 1.6965859 -0.99430835 4.3151054 4.7280083 1.1275237 3.938035 3.7645845 2.1795487 -2.904813 0.6640304 -0.1830236 0.24775782 -1.2995617 -1.089847 -5.6905823 -0.30610335 8.844511 3.6101015 1.042253 -0.038766153 -2.3251686 4.1496015 -0.7483653 0.7191487 -0.6537021 -3.3159928 3.6055677 -1.537374 0.39080876 -2.7272303 4.8027472 1.6361933 1.7108278 -4.4427023 -0.83979225 0.20342374 4.4156485 1.4425378 -0.06580412 0.84101826 2.176307 7.964405 -3.8180175 0.7640027 5.1085305 3.3965404 0.5734125 0.27207446 -1.5171491 1.8217312 -1.669433 3.859606 3.717417 3.4378679 2.0727468 -3.2481556 -0.6638917 -6.7676897 3.3013608 1.409895 -1.0266917 2.044955 5.6609406 -2.5857503 2.1469357 -6.1797433 -0.7128746 -1.1101159 -0.100731276 -1.7456478 1.7242082 3.6926966 5.5847254 6.2874556 1.7304404 -2.879967 -1.0766604 2.1868937 -9.24615 3.9581447 4.98873 0.66362435 3.7936854 6.489583 -5.501232 -3.5547209 3.404688 4.5584197 -0.85995626 2.0296106 2.0595386 8.751112 1.27652 -4.5947948 0.8377339 -0.4691478 2.88084 6.5566936 -9.4816675 -3.0441022 6.671079 -6.3282347 1.9651644 0.65930617 0.51907974 -4.8993325 2.4352226 -1.7296479 1.7648858 3.0438278 7.6324105 10.208644 -1.2712553 -7.263913 1.9426998 -3.534639 -4.6341085 4.1064453 0.60246116 3.4986174 6.084063 -3.4508708 4.9185495 3.1984346 5.234105 -1.5497752 0.010497898 -1.3060762 -0.6497471 9.021719 3.1695776 -6.434412 -6.445439 1.555222 0.78912556 -2.327077 1.0113517 5.5826187 2.0719154 -3.151452 0.44792798 2.4619312 4.5697465 2.4002376 8.142573 -1.301049 -0.15556973 -0.31155846 0.8169677 2.504215 4.249143 3.7807333 1.8980066 -5.050943 -0.95776844 2.7336206 2.9813042 -0.48832673 -4.682693 0.3810929 -0.2232163 -0.19803333 1.7690415 -3.4116633 0.24229318 2.9641857 -6.4626627 1.1928397 -0.9853736 -3.5538611 -2.872943 5.780858 -1.0420749 -1.6940671 5.6770816 -3.8778317 4.237825 -12.040398 2.3464177 -2.9743757 0.53534496 -3.920156 3.0125785 0.6323451 0.45197588 -1.4714869 -4.5989795 1.2598324 1.4006817 7.7104917 -0.4308676 -3.2156327 -0.78496534 0.3033472 -0.8278246 3.3870785 -2.331886 1.2945111 1.471597 1.8252468 -1.403975 -2.4696438 4.6140738 3.488628 0.040782556 -0.27990505 -0.18205494 2.0360456 -2.1958728 4.5259166 -5.215185 -3.5510993 -3.1867228 1.5993276 -3.2436295 -1.673777 -4.7203794 2.8502152 0.43705672 0.6507695 -3.159754 4.08955 -1.3810674 -4.0511217 -2.621572 2.095964 2.1075716 0.5712239 5.5148015 -1.8841045 -0.98131466 4.5062037 -2.9479818 -5.2581286 -0.6724545 -3.1863425 -1.2527874 4.815575 1.6713148 0.82849056 -2.9425223 4.395344 3.7886333 5.222131 2.1365168 5.1399665 0.76061577 3.0971513 -3.6556365 3.2316864 -0.098421544 1.687363 4.049282	Butyl dec-9-enoate is a fatty acid ester obtained by the formal condensation of butan-1-ol with caproleic acid. It has a role as a metabolite. It is a fatty acid ester and an olefinic compound. It derives from a dec-9-enoic acid and a butan-1-ol.
46878490	2.9655988 2.9814177 -0.048933208 -1.3319854 -2.5576239 -4.095433 -3.347141 -2.0512195 1.301743 2.2814343 1.2953525 -1.0806098 -0.7092804 3.789421 -0.1933075 2.5095398 5.0711164 -0.5598216 -3.8964705 4.8021 -1.5215119 -1.8832548 -2.8255432 -2.6194067 -3.0373003 -1.1466031 0.3996467 6.224422 -0.6406175 -0.6701729 1.0519413 0.64202964 -0.2663703 3.4776633 4.69647 -1.4200478 -1.5124114 3.3054507 -0.9646415 -0.74813306 -3.477944 1.7840815 3.2006748 0.5096171 0.75733954 -3.0959675 1.1328436 -0.9702151 -0.07396732 3.736965 3.7048595 -3.339501 2.916327 -0.2036733 2.4055607 1.5780909 -0.3476466 1.8464688 -2.0204198 -0.11771195 0.9276703 -2.3205686 -1.9554144 6.7380323 -1.1448147 -1.3146368 -0.10804642 1.0809399 1.7872715 -0.7409521 -1.9545352 3.179623 -3.256527 0.38023216 1.1938853 -3.3518 -5.0188217 5.668163 2.3043442 3.3451042 -2.4502864 -1.6568091 -1.1016405 3.489529 1.1449069 -4.7111506 1.497437 -2.320395 6.440283 -1.9399271 0.95348054 -0.14302087 -0.9570585 2.5988486 -2.179844 1.8890336 0.22995445 -0.3545251 0.1711478 -2.6591282 1.9502904 -3.7992725 -5.4780393 -1.3072861 3.93117 2.4415228 -3.1838634 -4.5306582 -3.029248 4.583005 -2.5567174 -0.5546126 1.9838519 1.219289 4.7094984 -4.0178514 -0.5529313 1.5796688 3.5040343 0.8363494 1.5242354 0.63493806 -2.6043844 -1.3704708 4.1676617 -7.070976 6.4935694 0.837932 -1.732765 3.5619369 2.451767 0.8664449 -5.9649363 4.028607 5.203163 1.6091455 3.1213956 1.7205608 2.8559895 4.8395476 -3.3181212 0.37871283 -0.9280659 0.29744396 3.2541366 -1.7604258 -2.7591195 4.2867527 -2.7429254 2.4430854 0.12635714 0.98881066 -3.851298 0.6370115 1.2745646 -0.108091354 4.2469845 2.130675 4.029673 -2.22203 -6.8063235 -0.1457435 -3.3811793 -1.1167727 -3.3860822 -2.9661655 7.2483397 3.554914 -4.25481 -0.6957398 0.31016612 2.3394308 1.7880405 1.2530831 -0.6764376 -0.52586734 1.4744091 5.438041 -1.3436642 1.2223105 -0.48520607 2.6056309 -2.891565 -0.44192773 1.5759838 -2.0639145 -1.4628953 -0.73677397 1.2968147 1.5765988 2.8933306 3.1979315 2.2056327 -1.6372123 -0.7252346 1.2724743 3.2357256 0.45255393 1.3193951 3.0960708 1.8438754 -0.4557162 2.7814171 3.9253736 2.6234531 2.3026981 0.77152234 1.7734103 0.03377939 5.001713 -0.057115845 -0.65343726 -2.0857563 -2.0458212 0.87960833 2.7138398 -0.31632388 -2.2023745 -0.7264633 -0.5415049 2.6143045 -2.5755591 -0.4587325 1.1174572 -1.9162706 -3.7837243 -1.5022461 -0.032235682 0.34200263 1.1558337 2.6419446 0.5833813 1.6475855 0.05154386 0.7815565 3.0186872 1.5202718 1.3136089 -1.8540498 -1.4114319 -1.1463459 -1.9182622 -1.4983758 1.2622342 -2.303529 -1.8378323 0.47171295 1.8866276 -2.0259433 -2.633096 1.1996838 0.5925657 -0.40092415 -0.372908 1.2417701 3.3165474 1.8611292 -4.975663 0.5120394 1.198472 -2.8097456 -0.05745498 -2.0427418 -1.331109 -2.6127398 -1.6530309 -0.38068902 -0.9689509 3.547516 1.2024835 -0.31149817 -2.466209 0.31186038 3.1938627 5.0203238 -1.5785811 -0.5475856 -2.7587469 -1.5729921 -2.4716566 -5.107215 -3.150767 -2.6961381 0.57428277 0.8969995 -4.747157 -1.391734 -2.1167498 3.6112587 -0.06061524 1.3266811 -1.8709692 8.001504 -0.9133135 -0.08023712 -6.369267 0.6644819 -2.2416105 1.4585567 3.9250662	Ecgoninium methyl ester(1+) is the conjugate acid of ecgonine methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an ecgonine methyl ester.
108012	-0.6930886 4.4164877 -4.1512375 -5.1552343 0.05280626 -8.410703 -2.7604172 3.971682 -5.29226 3.9464893 2.5999944 -10.421476 0.54153734 -3.1671994 -1.8842574 -3.966588 1.0812504 -1.545709 -9.008957 3.4754946 -4.6121745 -3.434564 -2.987605 -7.4800386 -2.0997014 2.2060244 1.6389445 4.464785 -5.304818 -7.208044 -1.685646 -1.3115715 1.1694673 6.9625196 2.814115 3.1764262 -4.1783776 4.871335 1.6925497 8.177142 -4.84633 0.22245681 -2.069667 -0.2676245 -9.712409 -0.6544162 -1.3062272 1.1899012 -3.8749876 5.2573166 3.626133 2.0260336 0.6548225 4.513945 4.421947 -0.06758726 0.09493834 0.27358025 -0.9883456 -3.0240567 1.1325754 -5.657245 4.927886 5.790611 -4.1245303 4.3148665 4.535321 2.586461 0.28097406 1.3479189 4.429703 4.5164933 -7.213403 1.115313 -3.364911 -2.5311701 -3.4953122 0.5864325 1.0667517 6.473252 -6.553919 -5.0629525 -4.8980737 7.0511355 2.885485 -4.6139226 -1.1212416 4.733764 6.141964 -0.100099824 -0.97674954 1.4659457 -1.3023026 3.7448165 -1.3522468 0.35419527 -0.6383782 -4.1368966 -2.261325 2.398783 2.8003948 2.2033007 -5.7364855 -3.908492 -0.20399582 -1.1551661 -1.4680797 0.7816536 -1.0617603 4.7929187 -4.528171 -0.40057755 -5.135845 0.9066577 1.3634696 -3.691797 3.040739 3.555997 1.6598344 6.1630135 2.3758664 0.43782863 -4.1766505 -0.9773963 0.46890777 -4.3729405 7.8913293 9.873185 -1.2204745 1.2626173 8.501992 -0.28628623 -3.4329612 4.8642464 4.2616897 -2.9968235 -2.1607194 0.6229506 12.65858 -1.0158356 -2.3280435 -1.8554845 2.4778419 5.1530523 9.090326 -9.02423 -4.2244973 6.295783 -6.390213 1.5578593 2.617892 -1.0949196 -3.677972 1.5957187 0.43255687 1.3036836 7.892706 5.6069546 7.5820107 -1.116766 -9.337892 0.4266033 -2.2075543 -4.8216906 2.528265 -5.434663 10.633307 4.245748 -3.5719426 0.03193873 -1.6987772 3.902829 2.355667 1.6724277 -0.15169428 -2.904293 10.724502 6.9887333 -8.880663 -10.7547035 5.352521 -3.6008534 -6.566228 1.2634606 6.531683 4.5397787 -3.0788805 -1.1883076 4.772646 5.6651187 9.626002 7.22822 2.0032532 -2.7694674 -5.007143 2.4977844 3.8465662 3.229472 3.1070619 -2.184174 -6.7246585 -3.310197 1.3358476 5.241198 -0.88284093 -3.439239 3.8987463 2.624345 4.8004518 4.1328897 -0.32210988 2.4862843 1.458731 -3.7152317 4.961788 0.99834776 -6.3352356 -1.9968404 6.184609 -0.3429766 -1.0783471 1.3888083 -4.8540754 4.5410557 -11.00595 1.8004827 -3.6569517 1.0668237 -6.737013 4.6648755 -0.79059434 1.1614919 -7.1306047 -1.785538 1.0632209 3.6540372 5.5707927 -0.5535726 -1.5057979 -0.83368134 1.7066092 0.22391343 -1.4869298 0.53369033 0.77956355 -4.819747 1.4304546 -1.7546082 -2.4780557 2.9312716 7.557191 0.84503907 -3.0734086 5.1824307 -1.2697225 2.318793 6.0089397 -5.689752 -0.016957188 -1.3604763 2.2891498 -6.1529417 -0.89782023 -1.8126756 1.6489385 1.0484728 3.3769357 2.3544164 4.437912 -3.249374 -5.3281736 0.6911329 4.339653 4.1245313 3.7817454 1.571161 -1.8684746 -0.64221346 -1.1387483 -1.464881 -5.105275 -2.4428759 1.4263138 -1.5987304 6.123988 -1.7902975 1.4134322 -0.5738742 2.7604158 -0.8840923 8.292366 -3.5682487 4.328242 -2.4458294 -0.8076163 -6.146039 1.8832116 0.18730235 5.970611 4.3750157	D-nopaline is an amino acid opine resulting from the formal reductive condensation of the amino group of L-arginine with the keto group of 2-oxopentanedioic acid. It is a member of guanidines, a tricarboxylic acid, a secondary amino compound, an amino acid opine, a L-arginine derivative and a D-glutamic acid derivative. It is a conjugate acid of a D-nopalinate(1-).
3939846	-1.955861 2.9837608 -7.422507 -2.768644 0.31598783 -11.0981655 -9.444509 5.0229692 -3.101685 7.021651 12.522624 -14.00436 0.046637565 12.705044 9.449518 -4.122228 3.4295583 -1.7279958 -18.137968 5.2564263 -8.669595 -4.6001186 2.7747028 -5.745618 2.675993 -2.9908013 -0.62461317 9.286453 -9.355689 -6.939876 -4.640829 -1.1608074 2.3975873 8.1969185 -3.0627716 7.6191387 -1.5473902 4.6839676 0.25198096 -1.1803341 -1.9778771 2.1307492 1.0336311 -3.8817542 -2.441649 -1.4295297 14.176435 -8.460563 -3.8558433 8.4387865 6.890361 1.4035043 6.598034 7.183792 -1.4047176 2.9507132 -11.075454 -3.8586266 -7.0872374 -2.4032843 3.364105 -0.94071853 -1.8836824 -2.6305218 -6.238465 1.6028382 2.296679 5.52814 -1.40752 4.042894 5.906082 -3.0765538 -2.1114342 -0.43763357 -4.8871336 -5.602163 -8.842613 8.831552 15.8063 14.118321 4.7809453 -7.683091 -2.5464463 2.784146 -2.8502216 -0.5466421 -3.275244 1.3813217 9.91547 -2.0651917 -1.5519265 -6.1398163 -6.5431027 1.5925493 1.4616992 4.828307 9.300478 -2.8393106 -7.4455466 4.532456 -8.391204 -5.2671075 -10.433679 1.1497195 6.3326507 -1.3705273 -0.7271602 -8.825617 4.9168863 0.4329342 -14.270459 1.192159 -2.689905 -5.212165 8.758518 -0.9166453 5.8140497 -0.22786294 -2.3296893 12.68837 6.538583 -3.3694813 -7.3485513 -9.052567 10.830696 -4.756623 7.5917773 4.4313297 1.0668637 5.6577325 5.7348375 -1.1139134 -6.683324 1.8424975 4.8461566 0.7583689 2.1713784 -9.562693 2.691505 9.362519 -8.133678 -3.320376 -2.5695095 1.588303 15.991264 -3.9927864 -5.8355045 4.5340943 -7.5133886 -1.2867082 12.135484 -9.357858 -10.793472 -2.3342745 -1.9589789 0.65446687 5.0061398 0.06480675 -1.0537764 -5.047852 -0.060557663 -0.7559148 -8.3554535 0.99583745 9.953831 -5.6479206 9.95771 4.422615 -5.5974345 -6.59351 4.125696 1.2019707 9.20955 -1.6599425 2.7376535 -0.34600416 10.485856 5.0519943 -5.25972 -0.38622132 7.7221923 5.6204987 -6.456601 -3.7203252 3.5013711 2.6247737 -8.38031 6.1679153 -0.37912393 0.9551122 11.412001 2.520266 2.553471 0.9677073 -9.81322 -5.956528 4.4205313 -1.2264551 -3.0755136 -5.008539 -1.1941293 -18.218445 6.1441064 6.406172 1.6478803 4.5913982 0.088403024 -2.5295367 11.512011 7.770119 -7.4189916 11.506176 0.4024436 5.2982917 5.903791 1.559062 0.07798341 4.592127 -4.146662 -5.1326876 -1.3555133 -12.63506 -9.580824 -2.8175805 -6.7811866 -3.218933 12.350996 -3.1846883 5.499941 -5.6540866 5.312972 16.758251 1.2021861 -1.243743 -4.0570207 1.6325002 -2.6084242 0.61230063 0.9548379 -2.8198547 3.0664148 -9.782376 -4.3550463 1.3653504 -3.3142307 -1.2555685 10.924659 -1.730913 -3.9819033 4.0166736 -1.4478844 9.711192 7.784242 -1.2070391 -10.19583 -0.33244902 2.3432367 -4.4110217 3.1485279 -8.454602 3.0689893 -6.5166335 -3.1378548 7.1199746 -9.690955 -1.2707633 -3.417278 4.844195 -1.2873489 9.632886 3.5151525 -4.0708237 1.0153077 17.09687 13.991131 -8.130136 7.131868 7.4824038 5.7301164 -2.3602064 -12.15858 -11.274808 -7.626803 10.291973 12.761116 -9.643858 10.357837 -1.0542321 9.203814 1.320143 6.4408894 -1.8466835 10.5577545 -4.5702 1.1174862 -5.731757 0.26896328 4.361874 5.7241435 4.7328954	4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid. It is a conjugate base of a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid.
14474988	3.1520596 21.286686 1.9029673 -1.7873795 8.538207 -28.286373 -9.119998 14.076326 15.022627 10.353847 9.895757 -18.888157 -7.4474053 19.959576 9.494937 -3.0001602 5.695801 -3.9220743 -36.065426 13.699701 -15.654058 -12.9163065 -23.944191 -6.400098 -15.604042 1.6167533 -5.4122896 12.152479 1.1858253 -13.771263 5.034791 5.607108 5.8019447 7.087297 22.306215 -0.53855103 2.320808 13.878806 6.516111 -9.041855 -13.249809 4.7516413 -5.8523946 -4.800967 -12.860261 -0.92213506 5.3893824 1.7194498 1.7889678 11.372479 15.367458 -5.46856 10.115132 8.992632 14.864641 -5.11907 -2.7784069 -3.435905 -10.745312 -11.110034 1.9882677 -8.241019 7.743198 8.537052 -9.531584 -0.39974648 2.1263971 3.5556655 2.3339736 3.8152847 -0.011056602 2.1228123 -16.23836 4.8678765 -1.4272425 3.4223487 -17.034601 15.338497 4.457806 7.154041 -3.608696 -8.27027 2.3327608 8.647386 -1.943135 1.164416 16.35731 3.6470222 11.376301 -13.661142 -4.7639008 -7.08756 5.0187445 -3.321168 -5.6814923 -2.4371521 11.423549 -1.9931297 1.2494376 -3.0423436 5.854161 2.7939918 -16.611582 1.0506419 8.02158 -2.4859889 8.720629 -0.60122585 5.260333 14.520189 -12.461896 0.47055864 -4.1522484 -6.2427616 20.90279 -6.2592764 -0.7951191 2.5255952 20.319647 11.420543 17.608795 -2.3390615 -29.71518 0.297535 14.392636 -17.351648 30.778145 10.818019 -6.4198055 15.374067 5.0621786 5.521879 -17.506996 20.03992 32.46141 4.5212398 9.3833065 -4.247219 21.020926 19.97459 2.3736458 -4.518928 7.097625 12.490808 25.586414 -11.395395 -7.9147654 26.331764 -24.54194 2.9573069 19.8594 0.3026953 -27.278938 0.19471857 -6.1836643 6.1774626 22.766054 16.967922 20.225067 -10.61314 -8.638262 -1.7977421 -23.496948 -5.7864504 5.363814 -14.7201805 38.053627 8.5152445 -7.468688 -4.1214557 7.0544267 0.67215586 18.547846 -11.158686 4.3451214 -3.1215858 11.4104185 0.06244448 8.087567 5.937814 -5.1604176 -0.37467492 -1.8928318 -8.834528 16.65918 -4.141958 0.22280869 -7.0259757 -1.1151096 -9.384986 20.418646 1.5493177 0.5620607 -1.6964169 -6.1936145 6.1291456 -4.7652225 -9.3597765 -3.6359882 -2.9719305 1.5138574 -8.7955065 11.711454 15.273829 7.3492556 5.824271 1.8106816 -10.494762 11.449843 13.559626 4.88064 6.4315596 -2.264112 12.993233 -2.322137 15.775968 4.524063 11.43169 5.16391 -6.4904966 -3.1753314 -26.290424 -7.0878954 5.1457243 -9.793971 -14.260991 -4.5952535 -7.5221415 7.7548323 -8.21045 -2.0653267 10.925885 -0.15942821 0.39902246 -3.80253 2.5475163 15.670222 -1.8180661 -4.070084 -6.32767 1.4044942 -9.948499 -7.848265 -0.9660038 10.89902 -0.9123566 0.9132456 -9.545583 -1.4727117 -6.933508 8.766606 8.668279 6.5384884 0.30430347 2.1571755 14.067486 -3.662574 -24.710262 -8.06232 -3.64127 -9.388402 -5.3841686 -0.18035448 5.934887 1.6533623 -5.68559 3.7087862 4.338214 0.26928708 1.2106851 2.0360584 8.822913 9.425709 -5.6119432 25.19916 5.2525015 4.7994857 -11.879623 -0.70329887 5.83092 6.66294 -10.366636 -2.531025 -0.0086687505 6.486523 -17.090513 -1.439503 -11.061869 5.4424114 -8.4965 6.784167 -4.1891947 14.395747 -7.3530884 2.9822626 -12.366416 -5.2982845 3.9815104 0.4714116 4.52109	PApA is a 5'-phospho-(3'->5')-dinucleotide composed from two AMP residues. It has a role as a Mycoplasma genitalium metabolite. It is a conjugate acid of a pApA(3-).
136273284	9.055121 30.657917 -4.2887735 1.0988523 8.4133625 -33.464935 -9.1498375 22.727982 21.031855 10.664115 14.977868 -25.381083 -4.5054717 33.81132 6.381393 -4.3280554 9.975256 -0.21230169 -51.52513 21.436132 -20.101965 -20.411036 -30.573832 -11.221036 -22.557762 -0.048951067 -6.1750593 20.612335 -0.19369504 -18.175402 3.877931 5.499258 9.158282 15.249563 30.940254 3.1419854 3.4362538 16.822454 2.6951551 -15.171848 -10.319465 8.877678 -4.8368607 -9.277497 -18.396683 -0.46454543 8.2070465 2.3200026 4.8561325 7.7484593 22.020544 -12.042674 10.676391 15.624683 16.30669 -11.305634 -3.5695198 -9.826462 -18.888903 -12.483067 2.888987 -4.1717825 10.540036 18.176718 -13.360008 -1.7127943 1.7935243 11.107216 5.9595637 2.7650938 1.3196878 4.4623146 -25.222383 4.358328 -1.9722726 3.5091386 -23.719515 23.90298 11.999138 12.210946 -8.38107 -17.674505 7.8919206 13.136212 -7.8367734 -1.4355187 22.081034 6.8154373 17.844084 -20.599354 -7.507887 -5.237638 6.789562 -1.1370323 -11.82731 2.1228843 14.442309 -7.173459 2.1638184 -3.9348829 4.278026 1.4478465 -25.742805 -1.4951395 14.863764 -3.3596835 12.016264 -4.90281 3.1453629 23.860676 -18.264257 -4.5481234 -5.495122 -6.1469193 30.719313 -8.30108 1.186156 -0.051313877 25.824514 16.03803 23.156147 -3.4010348 -45.40611 -3.6819868 21.882368 -23.550722 41.815403 12.870513 -4.7594028 23.306423 12.34754 4.98651 -31.4165 26.428692 45.91464 4.439307 18.764711 -0.04622677 26.187672 30.936956 6.162135 -9.437122 5.5444217 19.8824 34.933945 -7.9595256 -10.857371 37.842182 -30.156212 3.8217652 25.080336 5.466846 -45.259 -3.6222703 -8.85289 7.7349586 34.275528 22.935448 20.975965 -17.77344 -12.917906 -5.4441476 -40.827385 -7.625246 5.0077558 -23.021896 48.463337 14.688806 -13.599997 -7.94048 7.3957663 -2.24541 24.044512 -15.841627 6.1158285 -6.0816565 20.602139 4.026681 15.140546 13.853466 -4.9438376 -0.26062173 -0.5588753 -8.504405 23.96353 -9.666744 -0.14815137 -7.693045 2.7855816 -13.789189 26.80606 4.6590505 -0.2767162 -5.919741 -11.322319 13.3136 -4.1317463 -13.669234 -8.3952055 -0.98548275 1.2015805 -15.695904 16.164694 18.316334 14.076322 11.436167 4.5993023 -17.31239 15.489481 15.83929 11.055903 11.825456 -3.2881873 19.827463 1.8800461 19.69209 8.619015 13.582341 1.3749788 -8.736119 -6.667565 -39.36948 -10.962788 4.432346 -18.096127 -21.579227 -7.6664968 -14.725903 10.431403 -12.837192 -2.811405 13.868402 -0.042460293 1.8663007 -6.8221865 3.2183158 23.007256 -2.3773613 1.2798883 -8.180277 5.029212 -18.55818 -11.691542 -1.8105057 10.770368 -4.8037477 5.352586 -10.720417 -0.060935386 -5.0003304 15.727478 10.538812 9.144034 1.6246492 0.38702437 18.722069 -2.6955497 -34.579575 -8.637238 -5.910674 -10.015148 -7.7672 -9.834347 8.89417 -1.7851912 -7.2482615 4.900143 2.1815188 1.6745512 1.2291943 4.2301226 13.926427 11.904523 -10.830616 30.954681 5.3793745 10.356783 -18.616886 -1.5174341 1.7282251 7.7583857 -18.444159 -6.002816 2.5092938 7.0945954 -24.020548 -4.0701065 -11.842503 7.2580123 -12.735808 1.4134998 -10.609675 25.276398 -9.566456 1.3653606 -16.063751 -7.9794517 4.959961 -2.177811 8.310431	Poly(deoxyguanylic acid) is a polynucleotide comprised of 2'-deoxyguanosine units connected via 3'->5' phosphodiester linkages. It contains a 2'-deoxyguanosine 5'-monophosphate residue, a dGMP 5'-end residue and a dGMP 3'-end residue.
10244787	3.5052373 7.676862 0.899244 -6.262981 -1.607862 -6.013885 -5.6742764 1.7351029 -8.161978 5.297753 9.5915785 -6.916318 3.4574137 2.4853063 1.2084447 -4.146267 4.077158 4.48413 -11.404576 3.5684283 -2.4872475 -2.9945347 0.45112863 -8.315293 -5.354125 4.0601454 3.006237 9.627779 -4.714644 -5.6242266 0.5096157 -4.332586 -3.3555086 5.412759 10.861751 6.441158 -1.8324659 7.7078314 -0.23254964 4.8586493 0.7777975 -5.6972995 -1.0589793 -1.1290115 -7.137003 1.1816618 -1.3563254 1.7224466 -1.7775106 4.2249618 7.1852775 4.149939 4.85546 5.0210714 1.9609221 -3.9785483 -0.9038539 -0.05332227 0.3710488 -4.211075 -0.6064665 -8.232316 -0.46879202 9.945478 3.046876 0.2374511 1.915004 0.02299738 4.2697296 -5.9493904 3.357912 -0.6339215 -4.6865134 2.4344 -1.6043277 1.5086246 -4.4917717 7.120873 2.6224892 3.5833886 -4.692116 0.05934763 1.0577588 8.574862 2.609215 -1.4611421 -1.4540384 -0.91576296 10.1716385 -5.570997 2.596977 3.4991434 6.5464587 -1.071964 -0.55177706 1.1389425 -0.3019186 0.61756605 1.5754306 3.3678033 4.420007 0.42109537 -5.2886806 -2.0924878 -5.8430157 5.6891727 -1.2824534 0.36520392 2.9631395 6.961224 -4.7892103 0.52628934 -9.686641 -3.6243458 -0.20522614 0.7120133 -5.294131 6.02893 5.0248375 7.477974 11.143934 0.7272435 0.5152761 1.2634193 7.0453224 -15.139588 8.44208 9.875729 -2.7938793 7.1270695 9.126614 -5.1835732 -4.3629923 3.540819 6.8604507 -4.245272 2.8176205 1.7111424 11.089223 2.685847 -3.5622232 0.5304246 1.3636672 4.0487432 8.424121 -13.045028 -3.8857489 7.6077614 -6.417431 -0.37915996 -0.38856143 -1.6386026 -8.590512 3.768142 -1.7545747 0.3906067 0.9658468 8.509786 12.572795 -2.2893374 -9.548296 5.065315 -1.419157 -5.1066837 7.948974 0.7942463 4.3368235 9.3949995 -3.8134696 4.8721533 0.71045834 8.989671 -1.5569953 3.0545733 -1.8175144 1.3679798 11.301439 4.376409 -6.9168205 -7.055279 2.0722883 1.9404187 -5.8090262 0.01764962 6.025948 2.513635 -4.9676723 -0.47060084 4.041211 6.9023495 1.9706765 9.721916 0.7478053 -2.7264588 2.7113261 3.731576 5.7971234 3.2989502 5.3664227 2.2593632 -0.37367854 1.7484261 1.8586346 0.8688839 2.6734836 -4.6982512 1.2608182 -3.0830188 3.327539 -0.78013486 -2.330123 1.7453351 6.0519404 -7.695773 2.546123 -2.067749 -1.2568798 -4.4823446 5.658962 -3.0985923 -2.119648 6.693249 -4.3777456 3.761228 -14.019682 3.5133977 -6.02445 0.3484131 -4.5773754 5.3818493 3.6425524 2.3689902 -1.3941184 -5.0965095 3.181472 -0.48231858 6.868735 -2.671554 -6.075428 -5.2894363 -2.9588306 -1.4250517 2.275998 -3.7448602 0.4866066 4.3252597 -1.5822227 -0.8496596 -4.1039643 7.914769 6.3409786 1.0828704 -0.5396654 1.1975874 2.9674876 -4.361157 7.287703 -2.0169127 -7.409515 -4.474436 3.5202475 -5.107586 -3.2818208 -3.4299088 3.2010984 2.197875 5.306114 -3.1505601 7.01877 -2.1596475 -3.9413097 -3.4588182 0.6259991 2.0156236 0.09013228 9.702958 -0.99335885 1.094338 7.0393853 -3.8453739 -7.726488 4.363584 -3.815842 2.6165643 7.2496104 5.4278946 1.5459535 -2.3533304 6.5371013 5.33129 5.699985 2.3638597 5.196547 -1.6822053 1.9398232 -3.1437864 1.9805769 0.87485087 2.3079631 3.386458	(10E,12Z,15Z)-9-hydroxy-10,12,15-octadecatrienoic acid methyl ester is a fatty acid methyl ester isolated from leaves and twigs of Ehretia dicksonii. It exhibits anti-inflammatory and inhibition of lipoxygenase activities. It has a role as a metabolite, an anti-inflammatory agent and a lipoxygenase inhibitor.
5461014	2.542594 2.82827 1.6327021 -4.7368865 -0.33239 -2.8170636 -2.4477768 3.282919 -4.308044 3.6013083 4.6243687 -4.4156594 1.9157684 -1.4766452 -1.1354772 -3.7540436 0.6432311 3.4996686 -5.6057134 -0.28990963 -3.0735512 -2.4001167 -0.2784649 -7.983556 -1.8001812 4.6578836 1.1335822 6.4407973 -3.4645224 -4.638197 -0.70968115 -4.3695617 -0.6205038 4.214382 5.648988 3.8121903 -1.9611548 8.188599 -1.0402455 5.625813 -0.8441039 -6.0115514 0.08079988 -1.3133925 -6.2319884 1.6295803 -1.0833772 1.4153392 -1.1945375 2.899211 5.025774 2.4579055 4.7954903 4.637068 2.3512263 -4.1506033 0.9321606 -1.4300286 0.17035103 -2.2013311 -0.14656314 -6.242663 -0.2736795 7.6422534 3.4464324 0.58521205 0.31876236 -1.3595586 3.2710156 -3.190851 1.3440948 -0.7553824 -3.7102811 1.8471084 -2.0693517 0.5722067 -1.0675328 3.5879042 1.4547007 0.6202557 -3.5320752 -1.510773 0.39934123 4.869405 1.0273402 -0.20896713 0.45264128 2.0541167 6.193411 -4.0123076 1.1919057 4.460063 4.022982 -0.9785143 -0.7448571 -0.41166654 0.85460514 0.19272366 2.9509263 3.402161 3.0428138 1.806182 -3.507665 -0.9153732 -6.0436954 3.7158172 0.7272792 -0.25503355 2.9056022 5.158379 -3.206962 2.8399897 -6.4528065 -1.6839236 0.03863254 0.22164887 -1.1302935 2.4933162 4.0675344 6.027545 8.508751 1.0068026 -1.5164664 -0.43297467 2.7735484 -10.118035 4.4763756 7.3541265 -0.27313647 4.725061 7.387112 -5.136624 -2.8887053 1.9882437 4.3649845 -1.6471713 2.8817487 0.946153 9.141154 0.90227437 -3.542683 0.8625063 0.48480275 3.7721252 6.3295407 -9.952898 -2.7117097 6.2955894 -5.0937667 0.5920721 0.23385018 -0.36255682 -6.0554667 1.3104733 -2.2981114 1.4964368 3.0480645 5.8374524 9.196934 -0.9561718 -8.03247 2.8591053 -2.6251469 -4.8661456 5.122087 -0.77178663 2.4022987 6.3388257 -3.5737855 4.838148 2.2022898 5.1862125 -0.6148159 1.7086143 -1.060538 -0.039768964 7.870112 2.9850788 -5.80291 -7.092098 1.7215978 1.358073 -2.8453612 1.0893068 4.701965 2.2422192 -2.42395 0.50663525 2.854376 5.7558193 1.7180885 8.7500925 -1.427397 -0.57894206 -0.83435106 1.8738579 2.1297746 4.123286 3.30297 0.8000835 -3.9363105 0.031762704 2.2971318 2.4581747 0.5573412 -4.418723 0.8530733 -0.25992528 1.1212895 0.475528 -3.3993807 0.36225107 3.3724267 -6.3344684 2.1226683 -2.517801 -3.6602507 -3.1866238 4.984771 -1.960613 -2.0806644 4.7901473 -4.063269 3.635486 -11.554872 1.7138636 -2.839367 -0.16744614 -4.2676077 3.445631 0.764199 1.0359439 -2.8800156 -3.203189 1.4391317 0.40355423 7.4189496 -1.3854505 -2.7967937 -0.6903566 -0.4960877 -1.370254 1.4236183 -1.5370657 1.6412303 1.8563155 1.0905468 -0.057600774 -3.0378742 5.65421 5.1264024 -0.43926263 -1.2059693 1.7005621 1.4543755 -2.2410178 5.5649614 -3.9120812 -4.4276247 -3.898379 2.2922 -3.8830264 -1.2757105 -2.5491061 2.6220107 1.3278515 1.168269 -3.8015778 5.446264 -2.0869708 -3.5853064 -1.9913708 2.3719277 2.8214526 -0.29680052 6.833385 -0.8991934 -1.1850927 3.559133 -3.2877433 -4.409633 1.09947 -2.3074079 -1.8156573 5.578841 3.2790117 1.2926773 -2.036721 4.3410664 4.139928 6.297688 2.152379 3.6510108 -0.6646421 2.1344914 -3.5460958 2.9122732 0.605384 2.6552947 2.8516855	Myristoleate is a tetradecenoate that is the conjugate base of myristoleic acid. It has a role as a plant metabolite. It is a conjugate base of a myristoleic acid.
21630867	-0.70892996 0.97343147 -1.1840035 -2.940476 -0.38855654 -5.7476373 -0.67209685 1.5748596 -0.43190527 1.519725 3.0377426 -6.263891 -1.1880091 2.5108502 1.2784414 -2.7102013 -2.0366967 -1.8997562 -6.4856553 2.255864 -6.005233 -2.511249 -1.9165897 -4.2437644 -2.301114 -0.51786673 -0.15270348 5.7878685 -4.092303 -2.172908 -0.10803273 -1.5221008 -2.7849956 4.559725 4.229333 3.643813 -2.9212778 3.6618936 -2.8257685 0.28077644 0.07968268 -1.6865835 -0.13379243 -0.74786735 -5.498712 -0.8670424 1.7608676 0.48496157 0.11167604 5.8398814 2.274655 1.5754814 3.2287183 3.0034058 0.8878265 -0.0409551 -0.6386006 0.92560554 -0.96397424 -3.3495288 -0.31094167 -4.9313264 2.3784761 5.1943974 -2.4165742 1.4515309 2.894696 0.41869047 1.4816548 -0.39559042 0.60171425 0.7866343 -3.306118 0.17558077 -2.173744 -1.9504354 -4.3187056 5.5932817 2.8782015 4.961635 -1.1111084 0.4192778 -1.1921163 3.7272098 0.92848605 -2.3520648 0.16554087 1.5902517 7.306116 -1.683431 -0.8232236 0.034156397 -0.90324455 -0.14858925 -0.18674321 2.4405077 2.1977267 0.016464248 -0.4062389 3.2602582 -0.7626185 1.6290624 -3.1182363 0.681065 -1.2614194 0.9257444 -2.7039673 -0.37178355 -0.07818234 2.8661883 -5.602831 -1.3980517 -2.8311448 -1.2486174 0.5087694 0.12141724 0.087939106 3.1441042 0.7717646 6.2827272 4.638752 2.3954396 -3.3712673 -1.1071064 1.5813874 -5.248241 6.0971107 4.0650244 -1.0821731 1.4090815 5.7248564 -2.8200488 -3.1722257 3.2292535 1.582768 -1.0578415 1.9379082 0.72301507 6.269339 0.41976595 -4.73258 -0.39477614 -1.1906306 0.98033816 5.938027 -5.89985 -2.8748417 3.8477094 -2.6564367 -0.42612916 1.0745416 -2.8676085 -2.197133 1.5661981 0.56402314 -0.5206685 1.7961111 2.817984 4.9922714 -0.120199636 -2.7586715 0.7664146 -3.1737287 -2.1731145 0.7985847 -0.6102154 4.2855034 2.298936 -3.291782 -0.0048656166 2.6916115 5.608353 0.103344545 0.55786127 -2.3915052 -1.6702123 6.185182 5.3859773 -5.032207 -6.7105556 0.4871286 3.481662 -1.9890422 1.4979961 3.4711769 3.394129 -0.21418017 2.027885 2.1487336 4.381102 2.526209 6.3041363 0.588088 -0.49894366 0.47659412 -2.2687447 2.3798554 2.6502051 0.8352858 0.35161942 -2.5340102 -1.7904545 3.6333702 4.6067944 0.9147028 -0.0988109 0.5588814 -0.1753472 1.3412555 2.192652 -1.7915065 -2.2280433 -2.3699741 -1.7842443 -0.7943202 1.128571 -0.34179065 -0.6016323 1.5287381 -1.2697923 -3.0935533 0.38860953 -3.5875576 1.9079895 -5.7191544 -1.4346336 -2.2661371 3.1920676 -1.35655 3.8522058 1.3083965 3.7126708 -1.6842978 -1.4817218 2.4945786 -1.0085337 4.482604 -0.10137366 -3.857576 -1.6121536 -1.9704573 0.96351695 1.9988267 -0.7895847 1.3044816 1.8390452 1.266301 -2.57995 -2.5210814 -0.027117573 1.3347152 1.3380243 0.878328 1.4437231 -1.3876495 -1.3755444 1.3966212 -2.1976624 -1.2453421 1.0613192 1.4346087 -1.4021325 0.32504335 0.35936514 2.3632271 -0.36262012 1.454018 0.6010903 1.7722156 0.16240036 -0.15697353 -3.8125725 -0.9892525 2.6326003 5.6283484 2.2014475 1.1113589 -0.3031665 3.4327133 -2.1343818 -4.4637127 -0.03273581 -1.6859618 3.2808428 6.762385 -1.5550883 0.08956538 -0.5086217 4.8354087 2.390963 5.8978977 -0.4684329 5.2899017 -4.1031933 -1.339474 -5.367854 -1.3048768 -0.022868179 2.5444896 2.25206	2,6-dimethylheptyl hydrogen sulfate is an alkyl sulfate that is the sulfuric ester of 2,6-dimethylheptan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It derives from a 2,6-dimethylheptan-1-ol. It is a conjugate acid of a 2,6-dimethylheptyl sulfate.
25244357	-1.9017322 5.313121 3.6164281 -2.3200958 -1.3692005 -14.54256 -4.1247125 -1.241834 3.8646445 3.1314337 8.819754 -8.550678 -2.615642 10.757943 6.3734546 -2.0113525 5.0208135 -3.5403032 -17.974356 10.430026 -3.9846957 -8.894247 -3.5809908 -7.529182 -6.8068123 1.317163 1.6988103 10.2831135 -0.7364862 -4.4710345 2.0455499 -2.486076 3.8949533 6.9546065 10.330612 2.809663 -1.0859116 6.1742125 2.7109551 -0.094398715 -5.2965126 3.0673327 -2.6169684 -4.166387 2.2719388 -2.6576684 3.2673573 -1.7980638 1.2705857 9.8367 7.746281 -3.0069873 5.152484 2.8755789 6.621064 1.4360439 -4.0106354 2.9275248 -3.1538155 -2.411876 -0.82209396 -3.3473873 -2.9659243 5.4510365 -1.5698489 -2.3947332 2.534641 1.5291607 1.2619166 -3.9339957 3.0881329 2.1722136 -5.689593 2.2410278 -2.5567484 -4.8288493 -13.229998 11.8810005 3.947763 6.3682094 -3.8788123 -6.9277806 -3.3282952 1.2205255 3.59223 -1.6095634 -1.344102 -1.2285972 9.034172 -3.38326 -2.482434 -2.614222 1.5571754 1.196838 1.264952 -1.5933921 5.7726545 1.1747098 -1.7774626 -1.4251933 5.5195513 -5.3888664 -8.830655 -1.9581337 3.3520067 4.780231 0.34258872 -5.271372 3.4713194 2.921481 -4.233023 1.2622019 -2.5108361 -3.0520203 11.030451 -5.168858 -1.8239535 3.3223236 5.947838 5.7247553 9.35846 -0.22075413 -5.303327 -2.3937347 6.8928065 -14.929427 10.891976 6.546511 -9.548024 4.451273 0.68942404 0.88018256 -11.06087 7.086287 14.288799 5.708011 3.0488307 -3.8541806 9.689732 10.399096 -5.712227 0.35127562 -0.0909691 3.252649 14.841988 -9.881478 -5.4113307 7.251704 -6.347777 2.3957522 6.9668403 0.5630653 -11.642776 2.6412888 -0.92327374 5.6886063 9.907433 3.7833042 11.0674 -6.495022 -12.188832 1.9200747 -3.2715068 -2.4603488 9.474274 -3.6671815 16.097923 8.60107 -6.2923737 -0.670382 4.67669 7.591109 5.8387337 -1.5101486 0.53493726 -0.12514263 8.056566 7.1734443 -3.2340171 -0.5928421 -1.5198189 0.12589885 -9.088226 -2.535788 2.7208629 -4.4555087 -3.4664683 -1.6192132 0.61326426 0.8772247 4.9999623 2.3603826 3.0851977 2.9646583 -1.8068612 4.710594 4.43965 -2.099336 1.9697732 0.09049088 2.0164762 -1.4975519 4.704383 7.563021 1.8343952 -1.6069125 -2.4161015 -0.80195636 2.7608829 4.705096 -1.6418462 1.682902 -2.230279 -3.3346925 1.8060845 2.825098 -1.5662667 1.3867985 2.786729 -3.2672677 2.3285873 -3.2511399 -5.236655 4.7926683 -5.554542 -4.859225 0.19456972 0.37696353 2.16762 -0.3533505 2.2728205 7.73992 0.9435024 -1.8883108 -2.2644982 -0.73198056 3.880491 -1.3295023 -7.29953 -3.264852 -1.3838707 -3.307805 -1.6481326 -1.9570127 5.2656555 1.5406716 1.2252525 -2.0802042 -2.7942379 0.25666654 1.1704885 4.8063154 0.13489506 2.1531794 1.1477976 2.5101314 1.6410872 -9.21093 -2.110598 -2.434764 -3.77989 -6.721099 -1.7745694 1.380249 -3.0692086 -0.26134163 2.7365184 2.1441534 3.9904542 0.7983291 1.0450078 -2.6564512 2.4549565 6.3303623 10.394206 5.7705574 3.3259645 0.4763076 4.5074563 1.2914889 -6.2402987 -3.2433834 -4.966195 3.2097363 7.8920474 -5.092674 1.5279186 -2.4339738 7.875909 2.3823125 2.9924626 -0.4740401 11.3207 -2.651014 3.368306 -8.000788 -1.8273716 -2.0659924 5.7353935 6.3667974	4-O-beta-D-glucosyl-trans-sinapate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-O-beta-D-glucosyl-trans-sinapic acid. The major species at pH 7.3. It is a conjugate base of a 4-O-beta-D-glucosyl-trans-sinapic acid.
45266655	0.60182124 20.277893 -5.251979 -5.8188825 -13.5471525 -17.015295 -6.099354 5.9566092 9.023948 3.2881517 2.5524483 -14.080906 5.5367866 32.3587 3.8121476 -10.414326 17.7099 -1.1926969 -34.09454 12.002338 -9.696858 -16.810072 -9.174242 -18.433277 -15.597637 -0.06063825 5.0425434 18.440994 -8.743803 -9.160914 -6.386919 -2.9816186 8.296606 18.49075 24.378998 12.328859 -1.0760897 13.52392 0.17360614 4.448039 -3.4152267 -3.828126 -0.7088665 -14.561241 -9.002214 -2.397612 3.0164285 3.3538153 -0.3432048 16.448793 18.737513 -6.2316527 13.855785 16.438927 12.220103 -0.4788716 -4.5382214 -4.3074374 -7.1393375 1.7548405 0.53575724 -5.8838406 -7.3936453 14.331549 -7.369323 6.013045 2.4416618 13.840983 5.669058 -13.168088 12.485847 11.743317 -21.488848 -8.092853 -4.9210553 -10.551261 -28.494463 24.785545 18.812067 21.930666 -4.501884 -18.184624 3.877949 14.320565 2.8876657 -0.75016123 6.466242 3.036838 13.8709545 -13.100388 -11.13026 3.9346478 6.5467687 3.2919302 -9.218557 4.521951 11.303202 3.6282778 -4.2980447 -1.7371476 10.941268 -19.745079 -27.422625 -7.869795 6.9633217 5.8800306 7.2166986 -9.403725 4.376012 3.7417681 -8.895021 0.77713794 -13.164083 -10.135103 13.026594 -10.278452 0.5716369 -2.0617998 14.87372 20.32922 20.008488 -3.9085262 -19.985497 -13.464568 15.41297 -33.646114 28.327381 4.8058305 -7.4952292 16.268356 13.550072 -10.459709 -25.04783 9.147891 40.024155 5.672571 9.022839 -2.9618495 30.314363 28.124685 -11.661049 -7.1948175 -1.3067558 15.370377 29.999556 -16.068357 -8.378333 18.718279 -20.474325 2.9357502 8.56541 1.5602802 -45.79409 3.9749525 1.0521165 -3.9570167 23.090359 17.011679 21.597439 -19.353308 -20.783888 14.729961 -13.089241 -9.476946 13.17836 -7.1238217 28.52649 19.11056 -7.682023 -0.16574135 -0.53977996 13.697529 10.206621 -5.9261365 0.22864154 -2.970908 19.411911 13.45489 3.2725108 7.5535073 2.2716916 -3.6585176 -15.868927 -9.981169 10.316349 -19.6133 -18.493656 4.3175154 9.702882 0.17376822 25.396904 20.509836 2.6596365 0.08491775 -7.7692723 7.3884463 11.437692 -6.2431407 2.8717973 -0.32858884 -5.53111 -11.544864 12.480171 17.008814 -2.827675 0.99491835 2.3992066 -10.744567 13.216488 9.095005 3.7704666 16.04886 5.015458 -3.9498243 11.527008 0.30853155 2.241952 1.2394931 8.215792 -3.435934 -0.23652452 -11.00164 -13.340337 9.369844 -25.501373 -10.396997 4.3362722 -10.3553 4.7795086 -8.7891655 2.8361652 13.128789 9.959144 -12.677722 3.194218 -2.8455212 17.990494 -4.001311 -2.7906241 -6.011666 3.4413877 -12.852404 -8.71603 -8.516341 4.6207347 -2.32894 7.5678263 -0.12742835 -2.631454 3.623301 14.447924 9.641591 -7.0373125 6.6705 3.8656101 8.478427 15.962795 -22.82002 -5.2432165 -10.482641 -2.4360704 -14.06815 -10.37869 0.3987162 -16.835995 7.3248835 10.103943 3.4647946 9.907112 3.6819336 -3.0376546 1.6139772 10.685487 17.445124 9.372984 5.33247 7.864532 9.830911 7.1934943 -8.099026 -22.33163 -8.1376295 -13.751723 4.212113 14.595 -11.562016 -6.4502463 -4.8573318 22.296122 -0.012359147 7.0851245 0.12537876 27.1144 -4.221376 5.014328 -14.581078 4.9751434 -2.7241273 7.249859 8.265377	Bis(beta-glucosyluronate)bilirubin is conjugate base of bis(beta-glucosyluronic acid)bilirubin. It has a role as a human metabolite. It is a conjugate base of a bis(beta-glucosyluronic acid)bilirubin.
9982260	3.9770687 4.3764176 -2.872458 -5.1257186 -9.096485 -4.1072345 -4.6988945 -0.8974207 4.8214874 7.3717804 11.012744 -9.171903 -0.3961713 15.3556385 4.0043945 -3.7530878 16.280172 -3.847361 -14.170436 4.640225 0.3203047 -14.751878 -5.9265823 0.9960814 -7.4043436 -1.2035424 -0.5708673 16.022873 -1.5506052 -9.801207 2.2143695 0.4035536 -2.6856427 7.825648 10.227973 2.238674 -3.4549217 7.2037272 -2.453148 0.1445114 -3.8401632 7.5161777 12.723719 -10.388668 -1.8765761 -3.1239212 0.05909501 -0.7202098 0.35555702 6.1061077 8.504912 -8.478231 4.265911 4.2616005 2.3482933 9.755187 -2.8218884 3.336543 -3.609047 -1.5229524 6.5135546 -6.491337 -4.9153485 13.837996 -6.8150616 -2.2496128 5.1198792 7.112702 2.0160499 -1.5883015 -3.8868012 0.88433766 -11.438593 -2.418546 2.94064 -5.6418076 -4.364852 12.945614 7.0746512 10.960637 -3.5192978 -2.8416502 -1.5536127 10.451443 3.0233037 -5.1153183 1.2578077 -5.6899896 12.774869 -5.1246686 1.3428007 0.16654539 -2.3773355 2.8835583 -1.5583259 7.3838544 3.0904913 5.8138657 -6.0076694 -3.663776 2.26948 -15.660689 -8.729552 1.0239424 5.3592696 5.5636244 -3.4977174 -14.529531 -3.9562116 8.150705 -7.551402 5.568886 -1.9353838 -3.90613 9.055828 -4.8347645 1.8938961 -2.7790494 4.186762 10.294517 3.6273675 3.088407 -2.9040234 -2.6968567 9.200297 -15.323102 12.254929 1.3140467 -1.6518177 9.486736 4.2639747 0.6400207 -12.04093 3.598615 11.995242 6.8997793 3.113272 4.863896 15.107229 12.943461 -7.8359094 -2.2240417 -4.7778673 2.8757298 6.3440022 -11.548478 -8.6685915 5.9245744 -5.722979 -2.1471205 -4.497279 -2.0529585 -14.497714 4.4735765 5.268961 -1.4897195 5.3532968 7.311834 8.975718 -7.542125 -6.883128 4.11598 -4.436164 -5.18854 -7.7260666 0.22800255 13.394432 6.98442 -11.018548 -3.202058 4.4336066 10.126526 0.9751578 2.9892051 -3.8906853 -4.8234587 1.5917549 9.701609 -1.8722432 1.4747236 -2.4286597 3.3435438 -10.399295 -1.9906895 3.170602 -2.6723106 -13.488135 7.593468 2.2444103 2.0398948 8.777885 5.820631 3.3187373 -6.6351013 5.3075686 -1.8948586 10.485244 -3.3458903 2.0162663 3.6906118 -0.57137865 0.20108351 3.1650896 11.115354 0.8510669 3.8280625 8.489511 -0.28241378 6.5915265 7.3305745 -0.18629348 2.0633886 -5.2577276 -8.23976 3.8490136 0.7845386 -0.8073834 0.39396352 3.6009097 4.196596 4.6337824 -4.417089 -6.865171 1.5176044 -3.7756763 -7.603942 1.3125824 1.9569225 2.0925362 4.138859 2.9725785 6.289016 2.2224174 -8.267283 1.6380762 3.4983988 3.174451 -2.200302 -4.7333083 -10.911609 -3.7470186 2.601431 -7.0658097 1.9660501 -7.2958484 -5.689787 0.11213817 6.3572607 -5.158553 -6.251378 0.81385195 2.028262 -3.7067602 -0.5041269 0.82019055 7.6337976 3.601827 -3.4032109 4.657674 -2.314202 -6.58035 -2.333408 -7.048823 0.44966874 -5.0604057 -2.2460413 1.8200403 1.5257007 2.8806489 -4.1802864 1.5504234 -3.3578966 -0.8844331 14.072869 5.42388 -2.5226977 -0.88243437 6.275505 0.15043253 -5.642098 -15.21167 -3.8238225 -2.6870112 2.6570609 1.1382222 -6.0031295 -7.9847045 2.0048704 10.831111 3.7648404 7.136556 -0.9833605 16.44865 2.3280587 -4.9079266 -15.651352 2.5561638 -2.0747619 2.4106042 9.892211	Andrastin C is a 17-oxosteroid that is 17-oxo-5beta,9beta,10alpha,13alpha-androsta-11,15-dieneandroxta-11,15-diene which is substituted by an acetoxy group at the 3beta position, methyl groups at the 4, 4, 8, 12, and 16 positions, a methoxycarbonyl group at position 14, and a hydroxy group at position 15. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is a 15-hydroxy steroid, a 17-oxo steroid, a 5beta steroid, an acetate ester, an enol, a meroterpenoid and a methyl ester. It is a conjugate acid of an andrastin C(1-).
10049441	-0.27373195 9.606663 -5.5157795 -5.988668 5.103806 -8.262683 -12.626921 5.755663 -7.2650294 4.7694926 9.754223 -10.747911 2.5231338 13.821283 7.771035 -4.6180973 3.6332676 0.7772329 -13.664225 5.139389 -6.5867662 -2.933619 0.15218323 -7.7449155 1.636979 0.4952056 -2.4009345 9.012068 -2.7276378 -9.6615 -0.82967854 -1.2531316 4.9290986 6.1312766 -0.84739006 8.056603 2.9068995 4.285803 1.6913056 -1.4210328 -3.460162 4.9730816 3.9738154 -6.5677686 -2.7252376 -2.0310354 13.640713 -6.574344 -0.95853996 4.5718775 9.033081 -1.1259743 5.129303 4.103898 -3.6120386 -2.62813 -5.353919 -7.385724 -8.360445 -0.15377423 1.1787194 0.74018675 -0.9087136 -0.27471003 -3.409631 2.836298 -2.7216554 2.721685 -5.038739 3.6577055 1.8869903 1.8869199 -3.273203 -0.7718734 -3.8833613 0.5469128 -6.488977 7.9935985 11.374254 10.808886 5.8183656 -5.410221 2.9291172 1.1438019 -4.8897104 -0.40620106 1.2287169 -3.1363237 9.781903 -3.9585903 -4.458577 -10.882365 -1.2361319 0.80934423 3.2807648 4.0084534 1.4777727 -0.21733439 -11.1945095 1.9968134 -6.5660806 -8.852286 -7.2096567 -0.7726145 4.9086423 0.45136082 1.7933459 -8.435163 4.208429 3.0873573 -6.676591 -3.801541 -6.879418 -6.0813026 10.754237 -4.976016 8.181081 2.162732 0.11677496 10.640103 4.3853602 -4.5167117 -7.7319007 -2.78375 13.863711 -9.807492 9.523047 7.1367207 0.20907778 2.591199 7.887512 1.566533 -11.373282 1.6231744 9.493413 5.3011684 -4.522552 -8.713667 1.426264 8.853795 -3.1009772 -1.7402261 -0.014248908 4.340101 14.235482 -7.4562798 -3.7020156 3.1438446 -10.351383 1.7102041 14.91717 -8.361169 -19.236649 2.1484723 -4.3334923 -2.3801668 3.3619673 0.122461736 0.5121915 -12.90922 2.092274 -2.666546 -8.427011 -3.9978888 10.339184 -4.3393903 13.183213 6.828053 -2.9564445 -4.444261 -0.5286809 -5.224604 10.583204 -1.1282359 7.3239512 -4.8973074 6.268491 -1.0972035 -7.036697 1.8145918 12.297417 -0.23944604 -6.1587315 -5.0971246 6.3542643 1.0059816 -12.713371 5.2558656 -3.2131906 0.070577644 14.638431 -4.5584116 -3.7493095 -3.5070477 -8.289627 -5.303384 0.64680207 -2.0169249 -0.96591264 -3.389156 3.9070716 -15.765006 1.1156287 2.5772784 0.03869743 3.9189804 1.0160235 -5.89648 12.83205 4.643541 -4.277934 15.693672 4.192769 7.254534 7.2755322 3.4666994 -2.4790864 8.242465 -2.4846296 -6.4141474 5.122368 -17.077103 -12.666953 -6.1207232 -10.876242 0.7838354 12.526141 -7.700442 4.832824 -6.5755663 3.2156196 17.157873 3.756959 -6.094373 -4.276738 0.724797 -3.787624 1.3479825 4.970063 -1.2826089 2.1320086 -10.050983 -6.0323734 0.9045513 -3.5892453 -3.4759865 7.7823806 0.36438027 -6.538165 5.1102657 0.9136725 11.292965 10.202729 -1.559599 -7.202559 0.79741895 5.005616 -3.676334 0.35581955 -13.750573 -0.7323431 -3.299907 -9.184692 8.6257515 -10.840981 0.50439996 -4.6800065 2.586659 -0.6864651 8.947181 3.7327003 -0.8916811 3.5736668 11.556207 14.606529 -9.995384 7.693261 10.071476 2.570818 -0.5092847 -8.836625 -12.486725 -4.6582246 12.750359 5.042551 -3.7273698 7.3375254 -1.9445729 5.1536407 -3.4221094 1.6475782 2.8163848 8.794269 -5.1651597 3.1028304 -6.586342 1.3873024 4.277793 -1.9025674 3.783067	Mauveine A is an organic cation consisting of 7-(4-methylanilino)phenazine carrying additional methyl, amino and phenyl substituents at positions 2, 3 and 5 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has a role as a histological dye. It is a member of phenazines and an organic cation.
91861873	-4.6130743 5.2816935 2.2921724 -0.28604186 1.0029609 -21.205023 1.9706677 -0.16763699 11.026653 5.504033 2.3132732 -5.170637 -7.9944124 3.7885823 5.948312 -3.5459406 3.992228 -9.215347 -22.561075 11.532726 -7.4054136 -16.449476 -10.65449 -6.1536474 -7.36278 0.5135329 3.5870304 6.93067 -1.0593204 -6.60622 1.2093576 -2.2563305 2.6629639 10.396231 13.63762 3.3557792 -5.37608 10.746896 2.529734 0.03248874 -8.7523575 5.692402 0.5510416 2.6460404 -5.0323367 -0.9556647 1.2280931 5.1031322 -2.4061456 20.948807 7.647022 -1.4023755 11.656575 4.183345 14.008371 1.326952 -4.9503713 10.559388 -3.5391445 -3.737998 6.5489492 -6.794428 2.2007818 5.005289 -9.090388 1.9966503 6.0418034 3.2541382 0.8297548 -5.508433 2.4712973 3.361199 -11.077763 3.0154295 -1.3775332 -6.9848194 -18.299244 11.093733 1.7953703 4.5103283 -9.622058 -8.295701 -5.818634 4.1153474 5.58588 -4.027892 5.687924 3.4074736 9.596377 -2.2800622 -1.8919294 0.5091717 -1.2744083 6.9266396 -2.2623363 -3.0563815 12.078356 0.33497316 -0.9773651 -2.449148 6.790051 0.046867974 -14.483816 -0.36941734 7.8164935 2.3210876 -4.0244637 -0.96114415 2.4355488 6.5074406 -11.2599945 4.8011127 2.0284302 -1.9681721 12.943978 -8.405222 -2.6649897 7.190694 8.237206 10.333591 8.957453 3.0105283 -10.643468 -6.406127 8.894961 -17.095108 17.86865 7.573963 -10.705207 9.442074 1.4426771 5.0989046 -12.951716 17.767004 18.538084 2.8622012 5.81045 -3.9799328 17.52949 13.203014 -7.4987373 -0.9453765 2.2607417 4.582359 22.950344 -9.2398405 -7.9262824 16.681309 -11.294748 0.60477 8.252519 1.5649337 -7.5750194 3.1648402 1.2523124 4.6953187 17.26371 8.63854 19.8753 -4.003831 -18.33215 0.69902974 -10.849031 0.12201151 5.410845 -3.449486 25.436049 7.735468 -13.291117 -0.06752654 9.868161 11.531405 9.415385 -0.9466281 -3.201917 0.37316483 16.681576 16.031452 -3.8968742 -3.3425422 -8.855301 4.606486 -10.073869 1.5702692 2.1791115 -0.85756624 1.301157 -6.1288347 4.167471 -0.062990405 8.704078 6.113297 4.888907 6.2159286 1.176264 4.7833 4.4296627 1.9085872 1.8328328 1.619428 -2.6422591 -5.3222094 6.898996 13.722778 4.377235 0.26013488 -0.32332408 1.1190271 0.48309156 8.397795 0.613029 -2.7721443 -6.5965996 -2.7856596 -3.2184374 8.87857 -3.2295163 -1.86147 3.9257493 -4.8841643 -2.7315784 1.641434 -4.6044636 9.736146 -4.233798 -9.090323 -8.537635 6.0518875 3.4110289 6.5846224 -0.46435618 4.3610387 0.96320885 1.2652152 -1.6556315 1.8525674 10.038845 -0.6278325 -15.001242 -6.4044037 -1.6765707 -0.494247 -0.40955144 -2.9362898 6.385495 1.6339517 3.9897969 -7.7194843 -4.020606 -2.1705987 3.3353345 4.772173 -4.23457 5.373898 2.7775137 6.967467 1.1134962 -13.661801 -5.00937 2.7528877 -4.6765876 -6.726882 2.4799757 -1.4188935 1.2500622 -5.1980505 5.8627205 7.1385965 9.515284 -1.7142037 0.8115421 -0.49640584 2.0366178 4.276226 15.049187 11.850762 -2.1269557 -6.9845014 8.939456 5.582062 -2.8962462 -1.4619946 2.8745725 2.7590065 11.7153845 -10.416611 -2.6740577 -2.8681433 12.851503 3.5092044 9.677658 -8.799011 18.36521 -3.0301552 3.3477488 -16.004011 -3.6383896 -3.1049876 9.95933 4.832993	Beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc3S is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-3-O-sulfo-alpha-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc.
11610052	-2.1873853 2.311691 -2.940256 -4.8574014 -1.2295623 -8.19945 -5.632193 3.8794274 -0.52508646 2.5268064 8.374683 -8.923001 2.1794217 11.858973 8.542761 -1.8120598 7.3131437 0.10868177 -14.437031 1.9902171 -3.1570034 -8.530187 -0.76731783 -8.145689 2.1780088 -2.4011638 0.62501305 11.122399 -3.78784 -3.053787 -1.342459 -0.13667084 4.782446 2.4670734 2.7291949 4.6992784 0.8471528 2.3724031 1.435902 -2.8998418 1.0944242 0.08950636 -0.59360117 -10.187681 2.0758097 -1.9766436 8.545262 -4.2919707 2.221069 9.289931 7.2921443 -0.9437091 4.8782206 7.0846744 -1.1427656 2.804662 -8.560061 -6.2636285 -3.9054692 -2.3139071 -1.7684512 -3.529137 -1.5918546 3.037199 -3.2826288 0.110278755 2.696741 2.077051 -0.8289945 6.5722938 4.749201 -1.2375185 -2.7651517 0.93449247 -3.0809712 -5.566011 -8.668901 11.268242 10.042851 6.7511916 -0.0016270578 -4.8812165 -1.0085869 0.6942441 1.5820823 -0.7447524 0.1237483 -3.661964 10.260326 -4.0123496 -1.943124 -6.4393435 0.65037084 -0.0865795 2.0631378 1.4921192 2.8302672 0.8353683 -4.82713 -0.47957343 -0.202413 -9.327143 -10.106151 -3.0727582 6.245158 2.510841 -0.66020745 -4.1827087 3.2849262 -3.34009 -4.9278035 -1.4770904 -4.5728865 -0.979878 6.919342 -6.735956 0.5098171 -1.7237749 3.8888881 10.992064 5.7834415 0.58348477 -2.9454525 -2.0758407 8.409117 -8.711041 6.349988 6.69358 -4.8466187 3.7028425 3.8358548 1.4953098 -10.126129 1.4891418 13.085199 5.8055773 -2.6197915 -3.4486933 7.677046 10.957402 -5.989167 -3.2039568 -3.1739197 7.6284018 10.506179 -11.568719 -1.5323176 -0.24708375 -9.660301 0.8053065 7.821203 -3.136372 -18.134344 4.6159945 -2.3489966 1.4050031 7.8137546 3.779915 1.5346541 -9.846091 -5.0895705 1.7957174 -1.5695379 -5.9766626 9.050443 -3.398294 11.607064 6.145909 -3.4637046 -5.0866566 0.047137752 4.3697133 6.739546 -1.4024699 -0.46538904 -2.0031693 6.3908567 3.3054748 -4.998854 3.5901551 5.153865 -2.991902 -12.009466 -4.58171 5.2431536 -2.5536656 -6.7175345 3.9414873 -0.8622552 1.8395603 5.5575323 1.3249974 2.1020792 0.8312895 -7.00865 -1.1879628 6.2871046 -3.1052008 -2.0091155 -0.9594136 1.9160149 -9.702254 3.1925368 4.6663294 -2.1131039 -0.57773536 -0.13453582 -4.127833 5.5395145 1.204474 -3.3704576 7.757231 0.52084297 -2.2883487 5.254354 0.9038339 0.63241184 3.7711518 -0.63745385 -4.07266 1.482253 -6.4447527 -6.593384 -0.9471054 -7.689395 -0.07681202 7.6955476 -2.9255838 2.4726787 -5.617145 4.317149 8.773167 2.6091542 -3.3733044 -3.7243416 -0.3594159 -2.9971554 0.1958888 0.057086617 -5.444639 0.6803605 -5.4649405 -6.0178037 -0.5380791 1.9870353 -1.448459 3.5167458 0.29563093 -3.1012757 3.1225076 2.2570791 6.3543897 2.5976322 0.4488715 -3.6284335 -2.6667392 3.1478465 -7.830663 1.459336 -6.875447 -0.6545458 -8.5163355 -6.3898993 5.612728 -8.733734 2.238599 0.34794042 2.8882759 1.5689058 5.738458 3.198154 -3.035349 0.3121903 12.944969 9.436052 -1.4732517 4.470107 6.324226 3.0486403 -0.92422223 -12.221768 -4.4008036 -6.8641562 6.391109 6.7816925 -7.115074 2.7700217 0.24579705 10.8823805 3.667547 2.2520533 2.1271093 8.542758 -0.6520008 1.2666833 -6.659473 3.849524 -1.8922615 3.0291562 4.2068872	5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with additional hydroxy groups at positions 5, 3' and 4' and a prenyl group at position 2'. Isolated from the roots of Psorothamnus arborescens, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent.
25975	0.26376852 1.3857887 0.57598245 -1.0711017 -1.5307255 -2.4703531 -1.3914274 0.018114043 -1.0555325 -0.4907271 2.37212 -0.5149008 -0.23968005 -1.719246 -1.744659 -0.14292026 -0.79552704 0.13958347 -2.1365063 0.9854078 -3.6412625 -1.9779953 -0.78648406 -1.4934607 -1.2640548 0.9898424 0.006195497 1.1455073 0.8612971 -1.3340472 -1.4116402 -3.128172 1.4843619 2.3015652 0.82602125 1.3980422 0.7876045 0.81041116 0.796166 2.9096668 -2.0147936 -2.5942283 0.56533045 -1.0683492 -0.91840744 0.30221447 0.45136994 -1.482797 -1.666052 -0.024642259 2.2963805 0.64592105 1.7437247 1.228468 1.7659359 2.159605 -0.019203305 -0.5668883 -1.6805154 -0.06795035 0.30196577 -0.027551975 1.1266965 1.3082454 -0.71852696 1.188105 2.1167455 0.6375228 0.69844884 0.12798086 0.79107916 2.9843407 -0.57706743 -1.2795391 -1.6494894 -0.68197864 0.7991913 -0.5649528 0.8212038 1.6920193 -0.6800686 -1.4864849 -0.51692367 0.30626136 0.9214757 -2.6280944 -0.3255406 2.8345184 1.3546939 1.5167222 0.10597135 -0.38125348 -0.96072286 0.9514785 -2.5196843 2.3243883 -0.7675106 0.004595503 -1.7991678 0.20663656 2.6120126 -0.056824602 -1.6508421 -1.5151566 -0.97029215 -0.59125364 -0.5024201 0.43980926 -0.96193194 1.5433409 -0.24352336 -2.3736947 -0.05083586 -0.18559015 0.46727625 -0.09513992 0.33321834 0.27657884 0.44256654 -0.22013673 1.1058828 -2.1128242 -1.4986632 -0.96256316 -0.26110753 -0.95951444 2.3177254 2.203316 0.3816831 -0.32744357 1.7799128 -0.9777476 -2.6902747 2.6716554 1.9080532 1.2565937 0.8038413 -0.37167373 2.5409942 -1.6321619 1.0762581 -0.27845407 0.7189294 1.3990402 1.7032316 -2.7514327 -0.53855014 2.3193285 0.5345781 -0.6825073 -0.5971933 0.2632602 -0.461352 -0.7976972 1.3132807 0.08660162 2.8405964 -0.27541962 -1.0758622 0.62077063 -1.4582665 0.23555243 -0.7279099 -1.7811418 -0.6232539 -3.109963 3.5736005 0.8502914 -2.6265998 0.4930934 -1.3307468 0.7765035 0.9067637 -0.87774086 1.1316304 -2.1994836 1.5133655 -0.024787834 -0.68263316 -2.4918323 2.3365898 0.6454894 -1.7390492 0.38134944 0.7162993 0.33876935 -2.231449 1.2124101 0.95760643 1.2341772 2.824608 2.3505583 0.37424147 -0.6262708 -1.7308954 0.0119701475 1.6805012 -0.88751394 -0.5566515 -0.6756687 -1.1608596 -0.26003918 0.9881845 1.3966813 -0.044859044 -0.23890334 0.7862991 0.39002502 0.7753985 0.53371924 -1.603867 -0.1939806 0.710265 -0.2700981 2.0068848 -0.31528607 -2.5405385 -1.6536584 -0.23250222 1.6687303 1.6649125 -0.42592722 -1.1657851 0.5178272 -1.8895419 -0.6651857 -0.11686854 -2.0431726 -0.7810982 0.6510724 0.93571234 1.5700018 -0.290143 0.30093557 1.8064641 0.25550887 1.6330738 -0.10817997 -1.1258644 1.7328279 0.8301922 -0.29885375 -0.9185264 1.0157622 -0.07798751 -1.7301795 0.8924018 1.6104403 -2.991718 -0.74490106 1.5775827 1.3381951 0.08345489 0.69874537 -1.3590137 -1.0702695 1.6127518 -0.32524502 1.5509126 -0.3624422 1.1238356 0.3400417 1.4873447 0.062463656 -0.5025874 -0.75180244 0.3150357 0.04641201 2.1244893 -0.8728934 0.1626172 -0.4711426 1.569513 2.1953075 3.3199716 -1.0275828 0.8039856 0.24393336 -2.6877272 -0.49927068 -1.8605882 -0.9191419 -1.674792 0.2621622 1.1850022 0.9571251 -0.6061006 -0.16528478 -0.2552489 -0.42919892 3.6845822 1.1702864 0.70575255 -3.1680727 0.8691567 -0.43571773 -0.43519276 1.5136943 1.887796 -0.3935606	Dichloroacetate is a monocarboxylic acid anion that is the conjugate base of dichloroacetic acid. It derives from an acetate. It is a conjugate base of a dichloroacetic acid.
6432312	3.3664188 3.2807603 -2.9864576 -2.2895007 -4.964707 0.17169502 -3.8596554 -0.17725721 -1.1744858 7.152748 3.626727 -1.5388541 1.5081524 6.834342 1.6772922 -0.5273828 8.129169 -2.489409 -3.177274 1.3771129 -1.5090551 -4.125202 -6.186114 -1.9479555 -4.8494 -1.2625351 1.295822 9.115812 -0.4233187 -1.8345507 -0.111418225 0.64759815 -1.1630796 2.2817078 6.168784 -0.13266155 -0.4156615 3.1038337 -1.3110393 -0.6838005 -0.20876622 1.2905416 6.0186944 -1.5931623 0.46370393 -1.9903398 0.31495875 -2.226257 -1.3067145 2.200615 3.9932332 -4.286988 3.13024 2.1220436 2.4269226 4.4244547 -0.7547029 3.1584442 -0.5404159 -0.58813155 3.2793143 -1.8276702 -2.437703 7.4429455 -1.3765081 1.0428479 1.0191008 -0.07644153 2.7242553 -1.5274428 0.9627583 2.8014553 -4.684142 -1.0975207 2.1620815 -1.6183431 -4.1594925 4.459235 4.216287 1.8018091 -3.65259 -0.4653438 -0.4169565 5.1829033 2.3806286 -2.8370116 0.98908675 -3.5681062 6.535036 -2.0849369 -0.026503444 1.6989737 -0.38725528 2.9136617 -1.9332434 1.199088 0.4807304 -0.78111637 -1.2505251 -1.6343374 3.6040668 -5.985498 -4.4530425 -0.81070846 -0.17409804 2.7997947 -4.082453 -4.2226024 -0.293945 4.46594 -2.519683 0.79169565 -1.7132373 -0.4645545 0.47879958 -3.9867234 -1.0888858 -0.670681 3.2366757 5.2636642 0.7163738 2.1031222 1.8094814 -1.095933 3.3276129 -5.965257 4.0213265 0.9385806 -1.6253917 4.2046175 1.1235304 -0.5225817 -7.725056 1.9313964 4.5332437 0.95608926 0.7285016 3.0104501 7.789333 4.4333105 -4.2279124 -1.4489526 -0.47083783 4.723315 0.02282244 -7.200179 -2.3627508 1.9664563 -4.7195106 1.3020589 -5.427361 -1.0464172 -5.7155967 3.4801714 4.9276457 -3.1126661 0.40008312 5.2896843 4.5226736 -2.341295 -3.5548172 2.9822192 -1.9456624 -4.4334583 -5.808647 0.79321885 1.1711068 3.0915892 -3.374989 0.3120226 -1.046792 3.5020542 -1.0714674 1.1729935 -1.4194398 -2.591026 1.9196688 5.1622434 0.22858675 1.3199232 1.0584035 2.2348018 -3.0390258 -0.43528745 4.1779976 -1.2376325 -7.3448496 0.91729116 1.0362492 1.1172552 4.815011 4.173164 2.5327356 -3.249906 1.0535157 0.84601474 5.5632353 -0.8298112 2.6472735 2.864907 0.8199744 -0.14128415 3.2515144 3.4984145 -0.8684394 0.131375 2.2672822 -1.8528163 1.9911749 2.4502416 -0.57372075 1.7676235 -1.5139685 -4.237725 2.659417 0.50197417 0.7684362 -3.5897384 1.8756665 2.1582544 2.2526114 2.9183233 -2.5710678 1.3126844 -3.8520331 0.2136681 -0.70045257 1.3663933 -0.9268395 2.719336 -0.42525303 -0.112633765 3.5804482 -5.0630007 2.9743729 2.6062129 0.7281862 -1.2920722 -1.734343 -5.8075247 -0.09541959 1.2568634 -0.2645479 -1.542044 -4.4049463 -0.032551616 0.21493746 2.0782883 -0.9610476 -0.6694176 0.34545317 2.2107008 0.113968626 0.5102882 1.4711105 1.7230202 3.5069294 -2.201977 1.1266198 -0.8136004 -3.5816474 -0.20029354 -4.2405515 -2.832106 -6.3027096 0.2562023 1.53937 0.68224484 2.746966 -0.8823562 -3.5367434 -0.63571316 -0.38208115 6.02907 0.43310755 -4.408281 -0.82573843 3.4739625 -0.35194284 -3.7250113 -10.209976 0.34478036 -3.2300868 0.69062626 -0.5309253 -4.833177 -5.2845674 -1.0513315 5.126671 2.8123403 3.198297 0.11629692 5.7957087 2.6108599 -2.9031749 -6.0655403 1.9020617 -0.14587718 0.16018486 2.9544158	Gamma-elemene is a sesquiterpene that is cyclohexane substituted at positions 1, 1, 2, and 4 by methyl, vinyl, isopropenyl and isopropylidene groups, respectively (the S,S stereoisomer). It has a role as a plant metabolite and a volatile oil component. It is a sesquiterpene, a monocyclic hydrocarbon and an olefinic compound.
440745	-0.8904402 3.2611506 -2.3256288 -3.0303617 1.3199358 -7.2527704 -2.6192164 3.5188284 -2.1193397 1.1854818 2.8775797 -7.3417583 0.52796376 1.7966104 1.0729187 -1.3801072 1.1569448 0.11239568 -8.966366 3.4561534 -3.6816263 -5.421849 -0.31590044 -5.6213098 0.9681119 0.6604736 -0.09719539 3.6307364 -2.5132005 -4.509276 -0.40543658 -2.474386 2.5515158 3.940266 0.8745428 3.7397559 -0.5736113 3.3160446 1.0725584 2.97622 -3.0426867 1.5892891 -0.08438726 -2.4285128 -3.995144 0.29939413 2.5244474 -0.26920748 -1.4683243 4.2307587 3.9682088 1.3328639 0.7565244 2.3606548 -0.48669314 -0.032600023 -1.9112208 -2.7030683 -1.3657018 -2.120379 -1.3995801 -2.649748 2.0714772 2.103951 -3.504471 1.6925387 2.1613128 2.8511493 -1.8801324 3.6964014 2.4523544 2.2873628 -3.048773 0.26910195 -2.5757113 -1.534677 -3.720738 3.4106097 4.0730166 6.063048 -1.4831129 -3.6969538 -0.8294763 2.4070108 1.4327966 -2.7145765 -0.5676912 0.9543212 4.6177316 -0.84337175 -1.3506132 -2.6903298 -0.9627751 2.3846953 -0.39744842 1.2793018 1.4272866 -1.4115928 -5.0340185 -0.31082493 0.7899472 -1.4690254 -4.0397644 -2.246581 1.572479 -1.0971239 -0.3485658 -1.6865617 0.57524866 -0.07168715 -2.4908192 -2.540031 -3.7694025 -0.04730308 4.117604 -1.6660773 3.629586 1.4693942 1.8429362 4.908134 1.2743375 -1.2969637 -5.080508 -1.6498404 3.1187184 -2.9004502 5.2988977 5.756717 -1.2868263 0.10619092 4.9945006 1.0077683 -4.6275225 2.1461008 5.4726977 1.1237868 -2.315869 -1.303303 5.608702 2.3208165 -0.7497399 -1.1306307 -0.7742346 2.8741353 8.050654 -5.6593885 -2.0064163 3.009864 -3.9948113 1.2978101 5.340064 -2.042555 -7.3865895 0.75752157 -1.553863 2.359407 5.81686 1.7455561 1.413928 -4.0116477 -2.761996 -0.8901618 -1.3679404 -2.8983245 3.2956898 -4.5752053 8.7408905 3.32697 -2.1123395 -2.4344556 -1.1396554 0.93577623 5.3133254 -0.18664928 1.6270654 -0.74755895 6.1966133 1.8363645 -3.6877692 -2.727815 4.9231167 -2.7737217 -5.6336465 -2.3856597 4.6891017 1.5296557 -4.4830203 0.41320488 1.7810651 2.3842564 6.1423783 1.5418139 1.1325352 -1.7823172 -4.7915144 0.270128 1.9765292 0.42176506 -0.12819047 -2.644933 -3.1100693 -5.2602677 1.1309574 1.595677 0.19031331 -0.4789714 2.2074823 -1.267435 5.293335 2.7035298 -0.10138167 4.0821133 0.76509595 1.3825061 3.22089 0.9649493 -2.810539 1.3521928 1.6008239 -2.3088338 -0.021323256 -2.2558346 -5.0483966 0.9181891 -7.6405716 0.44976422 0.22461632 -0.85053116 -1.9580328 -0.42812815 2.2902312 7.3430176 -2.1374145 -2.0084615 -0.5812154 1.8059443 1.3855765 -0.3173353 0.8205242 -1.7516706 0.6773863 -1.5626107 -1.4312587 1.2848835 0.11058927 -3.6312263 0.8534772 -0.49062815 -2.4439847 1.381021 3.6615262 3.9470038 -0.24401227 1.1979373 -3.2367806 0.99124426 3.2996557 -4.762332 1.447884 -2.9391408 0.15670991 -4.68795 -1.7238188 1.2150593 -1.4215598 -0.2093266 1.9505172 1.8194575 1.9202995 1.2226951 0.13442174 0.14098375 1.971226 5.659316 5.888462 -2.1928504 1.1462479 0.7669902 -0.70843333 -1.1667688 -4.4665494 -3.7464702 -0.60338163 2.8443682 3.7454128 -3.0012267 3.324683 0.2371101 2.6209571 -2.0206702 4.7869473 -1.1563574 3.4550924 -2.497577 -0.11379518 -4.9812794 2.1103356 -0.32964677 1.2763262 2.8756635	5-hydroxykynurenine is a hydroxykynurenine that is kynurenine bearing a hydroxy group at the position 5. It has a role as a human metabolite.
86289519	-0.3313324 2.7018163 0.48313373 -5.3319926 -0.95376587 -5.602527 -3.6629667 2.8484285 -3.418331 3.3614893 7.0171323 -5.128597 1.7820207 2.7837112 1.4526956 -2.7995803 -1.4264414 0.56544137 -6.8713474 -0.039226323 -4.6052074 -3.801814 -3.490017 -7.0680285 -0.5191116 -0.021800593 1.1307492 6.8390718 -2.3008232 -3.6657643 -0.8106931 -3.2299688 1.2568235 0.7961284 2.2421415 2.9053097 1.1376841 2.4885085 1.1123327 1.7628247 -1.0705886 -1.000586 0.7222789 -3.8659294 -2.5980263 -0.6515378 3.662758 -0.8981654 -1.8421973 4.005592 7.300108 -0.733206 3.482789 4.195206 1.7222747 -1.5264839 -0.602584 -3.5053675 -3.5429382 -0.8847998 0.18626636 -0.6858393 -0.40631196 3.2544746 -2.8974438 2.935104 1.5368483 -3.1606743 2.5322223 1.3637012 1.5034137 3.054593 -3.8714743 0.9797142 -3.2585084 0.19194308 -4.66391 2.2604444 2.0047245 2.6044328 -1.8411031 -2.8627255 -0.42398506 0.17242719 1.0010026 -1.8702722 1.765374 0.7065479 2.8584044 1.0296347 -1.218281 -1.9534979 0.7040514 0.5453157 -1.155644 0.98441046 2.0635505 -0.67609215 -3.1976783 -1.2438695 0.93719625 -1.3243589 -4.7683063 -3.5321712 0.19148724 0.76922756 0.36452794 -3.868608 1.2028093 2.8347638 -2.0696929 -3.6327813 -5.3956866 -0.77276254 3.6388326 -2.6658988 2.3213558 1.4153459 2.9321408 4.0361667 3.323117 -0.8318569 -1.1437044 -0.028405666 3.6866193 -7.2250695 5.3064156 7.5808144 0.4096439 0.76348877 5.230071 0.51815754 -6.4992814 3.0358653 4.288693 2.0389616 -1.2871857 -1.3776598 6.7579803 2.1296456 -2.5110207 -0.95218194 0.5103012 5.4968915 7.6376934 -9.272882 1.0139617 2.040609 -4.9801674 2.4299486 2.270062 -0.6853699 -9.106229 0.7243538 1.6830733 -0.24560925 4.4272385 3.618692 4.2710533 -3.617578 -5.3516207 1.2399075 -1.618268 -5.5036464 3.370164 -4.33453 5.8054247 3.8622339 -4.841036 0.8344419 1.3391857 3.8054113 2.0220394 -1.0412731 0.40757835 -3.5812914 6.6050873 2.2532945 -4.351835 -4.607614 5.5074406 0.7377927 -5.7355547 -0.61477447 3.6168985 0.11852239 -5.037008 1.5803676 -0.15121321 1.3544008 5.0153875 4.326659 0.8662505 -2.6315203 -3.8927572 0.14974517 1.6584249 1.0038394 0.78744894 0.807661 -2.2632523 -3.515348 0.8617842 2.8733487 0.20318812 0.07860569 1.1836015 -1.857823 3.318926 2.4112604 -3.289336 2.4923172 0.6356681 -0.9852696 3.4609454 1.5987796 -2.141055 0.8333133 2.000227 -0.91050327 2.186328 -0.47427747 -5.466264 -0.03765378 -7.3895864 1.5620146 2.0368278 -0.7242488 -1.9014379 1.2153438 -0.13032798 6.6002574 -1.5154033 -3.9410367 1.3603724 -0.25187925 0.98132825 -1.442667 -0.6812736 -0.8662014 2.4510808 0.04750499 -0.70087296 -2.3080213 0.16919973 -1.8373404 0.449915 1.6922021 -4.54363 3.8506424 1.4776236 3.8040206 2.2046525 1.2390684 -3.1498091 -0.8620528 3.0489588 -5.9180026 1.4713359 -3.1286228 -0.44388372 -4.093301 -1.8230115 0.49258637 -2.6013155 2.3622997 0.8491857 2.289892 3.8780112 1.1261997 -0.86951774 -0.9225997 1.9819854 5.677162 7.683223 -1.8029238 2.030918 2.7891448 -0.45140558 -0.4088622 -6.171184 -2.3111029 -6.60389 2.2629554 4.822827 -1.4613727 1.7542863 0.16225034 5.793954 1.0398843 6.3404727 2.5357904 5.347115 -2.0994911 0.30352843 -4.2994413 -0.5537451 0.94614756 2.613533 3.0083015	4-O-dimethylallyl-L-tyrosine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of 4-O-dimethylallyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 4-O-dimethylallyl-L-tyrosine.
132282521	5.527739 12.394877 1.8885641 -3.1860757 1.4123588 -14.872363 -7.5529385 6.9841704 6.27269 6.617835 7.4548345 -9.837482 -3.9743629 8.509341 3.5393085 -1.9142951 5.0369577 -1.1160581 -15.786448 7.6492405 -9.7323475 -6.19555 -14.322641 -5.1907063 -9.565791 1.563645 -1.9863088 8.732817 -0.4432705 -7.0241756 2.2782085 2.2796545 2.8213444 5.002807 13.051654 -1.56282 0.9413072 7.823882 3.1636188 -2.7217517 -9.712662 2.4412522 -0.109071985 -1.5395681 -4.336818 -0.3690346 3.6951523 -1.0460074 -1.3230194 4.65413 11.01983 -4.503394 5.5870237 4.832025 8.362623 -0.62165666 -0.88389397 -1.2868549 -7.6055765 -4.1691847 2.3320556 -4.626745 0.69393647 5.6014743 -3.6722634 0.33058965 1.5608569 2.0791497 2.6303222 1.3015028 -0.25002378 3.148285 -9.208138 0.42601413 -1.6264 -0.9147085 -10.816498 8.8491335 4.0911655 4.8206434 -3.675386 -6.5484056 -0.03621756 5.84842 0.58276236 -2.4849005 7.7492576 2.3175633 9.224486 -7.326684 -2.140769 -3.5655632 0.78429294 0.20095532 -5.6124015 0.64593786 5.5225763 -2.3838232 -0.35383728 -2.3485487 5.2852983 -2.4306514 -10.866203 -0.20184323 4.037887 -1.1385287 1.5171368 -4.2287426 0.7622005 10.591526 -6.667068 0.47438973 -0.6816556 -1.5637021 13.508341 -4.7099323 -0.25550506 0.228776 12.361765 6.1939607 9.802572 -2.2347994 -15.806379 -1.4647691 9.382539 -11.870675 19.15043 5.8311396 -2.267796 8.543453 3.557759 2.61622 -11.871823 12.094482 18.301933 4.4160614 7.0216074 -1.8162999 12.048232 10.566309 1.2088355 -3.292047 3.7076972 8.036627 12.690162 -7.3523664 -3.792747 15.878923 -10.918567 2.337803 7.9118786 1.8585379 -13.7846155 -2.2767994 -1.7779706 2.2419765 12.609521 9.02654 10.450316 -5.140773 -7.5382543 -0.2714884 -12.97608 -3.9331293 0.35436118 -10.502095 20.907368 5.6280327 -6.691946 -2.0219007 1.7182392 -0.24505785 10.164883 -5.677888 1.7650539 -2.3849828 3.7942314 3.1243424 4.771594 2.7525048 -1.9928491 1.4433625 -2.879022 -4.835136 7.416827 -4.2935796 -0.7324369 -2.8058288 0.5580197 -2.7379024 11.497611 3.146411 1.7472168 -0.28823036 -5.9981527 2.210002 -0.1680026 -5.308461 -1.3212711 -0.016259685 0.30306858 -4.9257574 6.9064574 11.026711 3.757405 3.704148 2.2372499 -2.7172928 5.437736 10.096579 1.5620943 1.6840707 -1.2639291 5.631038 0.33092466 7.886902 2.2852125 2.1013882 2.1209762 -0.94811225 2.0387728 -13.612029 -5.2940903 2.0220585 -6.06004 -8.7269745 -0.94397014 -4.8532124 2.1175194 -3.238162 -2.3961232 5.8438563 0.94297373 -0.773513 0.01837191 3.526647 8.414348 -1.0482541 -1.3488727 -2.6618106 1.8090388 -6.7812266 -5.78222 -0.5775484 3.6679738 -1.9351692 2.0370736 -1.5193567 -2.0885887 -3.8206525 6.0257344 5.0248632 3.9742882 -0.30007797 0.40883368 8.544151 0.19050963 -14.881419 -2.0011601 -3.030386 -5.754518 -2.2099838 -0.20429587 1.4790941 -1.8596344 -3.7705722 -0.722035 2.759215 3.118556 1.2669666 1.1605914 4.3571324 6.5036006 0.67134833 14.866908 -0.5360418 2.750171 -7.887985 -2.9764411 1.8649932 0.34337837 -7.266953 -4.037295 -0.7732636 3.466621 -10.471984 -1.6298712 -7.0221477 3.3418481 -4.1210985 6.5840855 -1.1535344 9.55049 -3.124666 1.9974972 -8.668641 -2.2793648 0.7484214 1.0052483 3.9659176	3'-L-prolyl-AMP(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of 3'-L-prolyl-AMP; major species at pH 7.3. It is a conjugate base of a 3'-L-prolyl-AMP.
5281404	-1.4064634 4.4284897 -2.5880914 -1.0157406 0.95945007 -3.8437355 -4.8512006 2.8649182 -1.6543878 1.013615 2.9194653 -4.1474857 1.1387141 8.133456 3.1967492 -1.8865952 2.5589378 0.77549386 -6.6499653 3.3945787 -3.916717 -0.36627686 -0.06918388 -3.210912 -0.705652 -1.2020916 -0.8563396 4.8010554 -1.7107235 -2.4939883 -1.4865173 0.0069990903 3.373201 2.184021 0.9391051 3.5879335 2.3932173 1.8843653 0.22089307 -0.41521028 0.30960476 2.082159 0.6760396 -3.1590557 -1.288223 -1.2914969 6.0108495 -2.3835423 0.9516452 0.7622002 3.5810676 -1.0826465 1.953705 2.9795558 -1.8981689 -2.2826617 -1.734642 -4.820027 -4.3287582 -0.4713656 -1.1828599 1.1330631 -0.19285546 0.8535124 -2.4477608 1.9311574 -3.0715566 1.6009111 -1.2639092 1.2023672 -0.23237509 1.7054784 -2.2210436 -1.5217549 -1.395267 -0.17850538 -2.7589526 4.2955694 4.5088725 6.2091203 2.0266345 -1.9747266 2.14846 0.7721609 -3.4327912 0.34657234 1.9377987 -2.13745 3.356449 -1.9196458 -2.4815865 -4.067779 0.33048132 0.3061487 0.687711 1.6956692 -0.9582576 0.3313537 -4.7180185 -0.12553933 -3.165432 -2.9719403 -3.7968445 -1.8602986 3.4152617 -0.072199136 2.320438 -3.0908666 0.66035175 0.5375618 -1.201006 -3.1280203 -3.6957204 -2.4883606 5.6730914 -3.816435 3.9638574 0.8599309 1.7366121 4.9672894 1.6813437 -0.78959274 -5.7394376 -0.75165427 6.2816396 -4.0486465 4.333063 2.4140503 1.121042 1.8380835 4.6775565 0.641822 -6.2287774 1.0441134 6.279655 2.1697452 -1.8962957 -5.0563865 1.0611616 6.179711 -1.8655024 -1.0054471 -0.41663104 4.352876 6.4232645 -3.539444 -0.40604863 0.93329227 -5.328575 1.6499515 6.0248346 -2.186392 -11.424609 1.0822893 -0.8024311 -1.6784911 2.851631 -0.11386223 0.6567619 -7.1663356 0.2907445 0.58025396 -3.7514932 -2.9444456 3.3596346 -3.5000012 5.92296 2.3400073 -0.81461996 -2.260315 -2.1152084 -2.3987558 4.795843 -1.6405898 2.8885384 -2.7203445 1.1806827 -1.1427953 -1.7613082 0.31143373 6.198222 -1.244524 -1.4490491 -1.4615445 3.9156644 -1.9605685 -5.369535 2.6860104 -1.6659466 -1.3203452 7.585444 -1.6106853 -1.1519718 -2.574618 -3.7881389 -1.3235303 1.7095206 -2.45227 -1.757701 -1.8266791 2.276265 -6.9443655 1.8071892 1.5193484 -0.3011685 3.361158 0.975363 -1.8968693 6.505615 2.3373973 -0.6148414 6.7841163 1.8362781 3.0277402 4.638535 1.6011486 -0.92713076 3.2604384 -2.3121018 -1.9076626 0.89924866 -8.336462 -4.2083197 -3.6230671 -5.2003326 -0.023240358 5.5269446 -3.41929 2.3735156 -3.8800392 0.34686685 5.759823 2.1709626 -1.7246604 -1.7019358 0.0037991107 -1.1462709 -0.0662331 2.4497268 0.046706878 1.4357764 -4.9643173 -2.9203322 -0.20182297 -0.18982117 -1.956669 3.2326217 0.8080175 -2.5918622 1.6848909 1.892646 2.9979553 3.5430872 -1.2599864 -3.4053042 0.32531518 2.4858599 -4.021645 1.0311775 -4.686481 -0.56742895 -1.549855 -5.956567 3.8238873 -5.7871747 0.7407026 -2.3376918 0.31132758 -0.0837135 3.1551783 2.1822815 -0.48295534 1.2754356 5.4415164 7.100811 -4.1022577 3.667932 3.5519993 0.011405617 -1.8290462 -4.142995 -5.530013 -3.6165626 4.7970977 1.656375 -3.1122851 2.8131607 -0.19453698 2.755974 -1.7065008 1.0909994 1.8048495 4.500235 -2.9054487 1.341286 -1.6917894 0.19563624 1.7063789 0.17480126 1.6021107	Harman is an indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A. It has a role as an anti-HIV agent, a plant metabolite and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is an indole alkaloid, an indole alkaloid fundamental parent and a harmala alkaloid.
9989023	3.328582 15.446235 6.3049397 -28.925219 9.785109 -25.779697 -7.291155 21.215832 -16.909178 7.7636633 15.550137 -28.135403 0.55072063 -16.697805 -11.8781 -14.03771 -6.94019 9.978932 -30.105932 3.9251301 -23.294481 -15.194864 -7.653167 -38.681755 -7.77703 21.791351 7.6724415 20.616837 -19.363678 -22.736616 3.3937087 -16.613476 -0.8699826 22.462128 17.254915 18.1331 -17.619123 37.51937 -2.455386 31.267538 -8.047691 -21.713554 -5.4130974 -3.5028086 -39.81983 -1.7003051 -8.480971 16.608624 -7.6706896 26.172039 20.76365 12.161222 11.677569 18.662508 19.287165 -18.30377 15.915668 -0.7553623 0.9878376 -12.714627 -9.1790905 -27.215908 19.414131 32.78307 0.997807 10.581881 6.855645 3.2323868 5.5118837 1.4826252 0.5428317 6.805011 -22.699493 14.539577 -14.358637 1.2572516 -10.419577 10.627712 4.4644737 15.091506 -33.28699 -11.113836 -4.7874603 25.531464 15.732272 -6.456905 9.843847 19.025978 35.881466 -10.716142 3.6540244 16.787767 6.479352 6.923805 -2.5992212 -3.3492053 5.192635 -5.1115947 6.4773493 24.227993 16.34267 19.214636 -15.889224 -8.563687 -18.59907 2.8943765 1.9576347 4.510645 6.291237 31.695032 -21.688591 3.6591756 -27.129576 0.85556513 4.9324164 -7.3098154 -0.8257021 14.848575 17.933533 28.536303 29.060211 7.77292 -26.933989 -3.5852087 13.867742 -41.985264 33.14627 39.376526 1.9175823 19.1849 43.04752 -12.98052 -15.301531 25.834946 26.024025 -9.697253 2.2707202 5.6992593 49.219677 -0.9306456 -16.059315 -2.1242406 7.3462205 22.489477 39.469658 -47.560654 -16.12693 36.912827 -32.683678 4.7555676 14.701878 2.421093 -16.131487 10.991471 -16.163424 10.532529 28.584066 29.636005 43.282516 -7.5110383 -37.726814 3.637638 -21.287458 -27.40163 19.84746 -10.959048 33.844627 25.464098 -17.262157 17.132734 5.4581113 25.431921 -0.3242637 1.5710605 -5.5347986 -9.837864 52.11364 26.843584 -47.428696 -51.75641 13.810572 -1.7172537 -17.374306 7.570021 27.137774 19.259172 -5.6032286 1.3963407 20.781895 28.216484 19.995092 39.485813 -2.9211688 -10.184529 -9.8449545 6.1461425 4.416392 22.402939 15.016767 -0.83454204 -26.562574 -13.284562 12.726832 17.200117 3.932959 -21.366518 9.665217 8.275403 6.833829 9.12352 -9.075687 -0.08355221 13.368454 -23.243418 3.162617 6.781828 -29.27516 -5.370788 25.17064 -5.0457344 -5.803506 19.147375 -17.760782 18.25667 -56.735332 3.892421 -17.86149 4.150971 -26.08996 24.174244 0.5454396 8.593488 -28.369505 -15.898611 6.1740084 10.112153 36.37922 0.9426379 -10.190162 5.7088475 6.217613 -4.747279 6.993532 -6.588498 13.803617 -1.1175746 5.961126 -8.439764 -15.299508 21.642847 27.055777 3.073407 -4.680522 10.753908 -2.2698019 -6.5916014 27.274399 -28.188528 -8.202242 -9.475399 8.509092 -23.788088 -2.5246103 -10.474406 21.669106 -1.1683121 11.098752 -4.686914 29.876255 -13.694967 -16.943644 -4.5157 11.501329 12.372136 17.922504 22.65644 -11.966752 -11.302525 10.07349 -9.28399 -18.445742 -6.5663342 -7.5352273 -2.4818077 32.52782 6.913758 6.080252 0.6598387 18.762884 6.934372 38.059868 2.8653562 23.288218 -6.184256 7.099948 -29.174147 15.647355 -0.31503218 16.618322 16.914	S-[2,3-bis(palmitoyloxy)propyl]-Cys-Ser-Lys-Lys-Lys-Lys is a triacyl lipopeptide that is the pentapeptide Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. It is a diacyl lipopeptide and an organic sulfide.
17748673	-17.5612 27.301258 -10.777141 -2.5080197 3.8928242 -55.349804 -12.082407 3.8122315 8.462547 6.392014 11.796598 -38.17853 -13.793204 30.60776 17.78997 1.3512355 15.59925 -3.5117753 -69.08457 28.573101 -27.403088 -42.58548 -14.744117 -32.969944 -9.681167 17.858866 -1.8182619 35.117855 -6.380477 -19.778877 0.4236315 -16.023111 27.940212 37.790318 27.526457 17.201946 -13.803086 17.87626 -2.0416358 -2.5839722 -21.760096 8.015605 -4.988673 -18.965944 -8.058294 -15.285253 20.101759 5.129027 3.6641448 49.114994 24.840586 -8.174746 32.245537 17.753616 22.772684 4.6531124 -26.280437 2.588209 -17.267036 -10.41754 -2.451668 -10.846912 -2.8803291 20.55514 -12.4968405 -5.920492 19.177769 24.753963 -7.70352 -3.5259285 10.390227 18.74401 -20.0485 -1.8465055 -1.1556336 -29.369217 -49.506786 50.521946 34.98143 28.950748 -2.1894975 -30.846087 -4.0215316 14.909547 10.517702 -8.695836 14.073086 -4.778603 49.92616 -21.12005 -5.8639464 -21.343534 -2.0512292 10.062223 -7.8386016 10.068085 15.182896 8.270744 -18.375427 -5.700331 15.547743 -26.551018 -52.085594 -6.4456606 41.156464 9.4562 -4.29456 -11.5494585 10.030098 24.35939 -26.903927 -6.8478646 -12.129359 -10.401072 49.35477 -28.556929 6.2077656 3.8971002 24.489212 40.28711 30.34657 -0.7465418 -43.226284 -13.757373 44.810074 -59.200085 55.49577 32.37067 -26.049398 28.100828 18.526829 -4.0468693 -48.18526 32.509342 71.38981 25.36114 11.121684 -15.656762 40.67459 43.282913 -18.336353 -11.142587 3.7859755 28.85428 68.86945 -34.731155 -21.396866 36.317825 -46.22879 4.903242 38.553432 -5.6736746 -69.950966 10.277764 -8.831981 8.098144 60.988182 14.625658 27.668562 -38.512573 -36.08191 5.1441317 -36.091568 -15.463561 32.188717 -16.838974 79.72813 33.35392 -32.30011 -23.822449 -0.9825435 25.638523 38.71652 -17.575287 1.980607 -13.647789 34.814983 30.889778 -20.163002 9.196188 -5.516286 -0.0057240133 -44.976482 -20.515673 23.14906 -14.526179 -15.100839 1.8386247 14.795545 3.0344076 34.927555 12.925058 7.7364035 9.45631 -25.561367 8.455377 20.78706 -2.8451517 -3.0716832 -2.3410633 6.500486 -39.405807 23.105885 36.786495 11.264509 -0.9902996 -7.572802 -13.1621685 12.943256 15.234009 1.7406658 19.982277 0.6080248 -15.002511 16.244364 18.439772 -5.756441 7.4095387 -0.4661501 -18.988361 16.92529 -39.35454 -25.108282 5.27423 -39.248707 -26.17461 3.0615497 -16.470537 5.8476424 -4.570791 13.49753 35.18886 16.884253 -5.1933227 -12.768794 -1.2425319 15.7605095 3.4944556 -17.240076 -14.069534 -2.2656426 -30.351372 -20.338615 4.12768 9.68804 -10.0318775 16.714643 -9.960878 -14.221028 1.2996894 26.55346 33.27355 -6.379556 16.350145 -9.203058 14.461372 22.758526 -40.43683 -10.945296 -18.963625 -13.04524 -30.615929 -20.307915 9.079363 -28.417658 -7.4975986 8.62541 10.046293 22.81578 12.050519 9.632288 -16.551758 1.1004367 38.52735 52.849678 5.4149942 12.649946 9.345096 10.798651 -1.8943312 -44.52966 -28.913887 -14.11942 26.748175 39.888435 -32.220097 -5.636199 -3.0117228 50.740074 8.20606 10.079736 -13.27772 53.545155 -14.336533 18.181814 -39.381382 16.12922 -12.482096 15.050834 21.5455	Teicoplanin A2-5 is a teicoplanin A2 that has 9-methyldecanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.
361942	1.784015 2.0995545 0.23715931 -6.733112 1.2516772 -3.7640438 -1.3340828 5.254831 -5.0110116 2.708618 3.2211668 -9.0188465 1.0178967 -1.8551213 -1.9335427 -4.285017 -1.6271695 2.9620984 -6.9455767 -0.25486857 -5.3664446 -3.406136 -0.47177267 -11.099835 -2.1453161 5.909637 0.70934206 7.501145 -5.3748717 -5.102296 0.29107958 -3.794796 -0.6475637 5.866871 5.39516 5.4061666 -4.4557447 10.617344 -2.227297 6.8911347 -1.8677225 -6.8809233 -0.38545263 -2.134313 -9.312797 -0.1513252 -2.1300378 2.998069 -0.081373855 5.9647956 4.9382715 2.6607928 4.0781455 5.536974 3.4946392 -5.4987545 1.9385412 -1.5487813 1.1147556 -2.7242417 -1.8086573 -9.921098 2.2869143 11.198522 4.0534167 1.2428641 -0.038362212 -0.97180337 2.5636532 -1.5380971 -0.021785408 -0.9181305 -4.6560664 4.3559628 -2.0052097 -0.40880054 -0.9110018 5.116581 1.2048417 1.6397448 -5.8024273 -1.2977984 0.21891412 6.227296 2.0462873 -1.3315579 2.8617785 2.5079474 10.360959 -4.302703 1.5757421 5.5649323 4.182284 -0.86085343 0.94144446 0.3019781 0.37740076 -0.09674998 3.403746 6.0353866 3.6893606 3.9607742 -4.3256745 -1.1337316 -7.1539245 4.8238826 0.09882362 1.8209629 1.9699222 7.750269 -4.005336 3.9291244 -7.16097 -1.4375219 0.15439966 -1.2361357 -0.0062369406 3.9010563 4.601124 8.49209 8.797986 3.85173 -5.885239 -0.2083692 1.7536008 -10.724847 5.9660873 8.923893 0.42213863 3.5576544 10.238781 -5.6478453 -4.2317057 3.1854517 4.87376 -2.06482 3.0848231 3.1004305 12.588081 -1.3434957 -6.1504946 1.2579167 0.039419815 4.610762 8.4147005 -13.155585 -4.733666 7.933636 -6.3642955 1.882746 1.6755061 -1.1031744 -6.934718 3.6070552 -3.3224304 1.7760147 5.328817 8.663027 11.555469 -0.0909502 -8.418821 1.9301653 -4.561452 -6.8163095 4.9217334 0.22952378 5.5282803 7.7590528 -4.1034265 5.242093 3.123707 7.7677274 -1.4738221 1.5004249 -2.6129382 -1.6229995 11.406318 5.1703687 -11.006687 -12.066074 2.2529316 0.5999034 -4.0540495 1.9706148 7.026167 4.544181 -2.455124 1.1753386 4.325523 8.349043 2.7328491 10.893391 -2.9406126 -1.5886168 -0.87581795 0.828322 1.0043772 5.846929 4.601482 1.1456058 -5.988921 -0.27941003 2.9414096 4.3189836 0.3298101 -6.668316 1.3895204 0.22495678 1.0321392 1.1769334 -3.0821981 -0.6067399 3.2595894 -7.7145457 0.9698837 -1.2610387 -6.207553 -1.6417264 7.4094014 -2.866027 -3.3042445 4.671922 -5.205942 4.374064 -15.312986 1.8344953 -4.3815804 1.4732444 -5.822596 6.391315 0.21210736 1.2301768 -5.2298913 -4.300636 1.6424072 0.6146096 9.182029 0.35043034 -3.1812158 0.76136136 -1.6303927 -1.6779294 2.6858578 -1.4844264 2.8285553 1.9499655 1.9632857 -2.4853275 -4.280832 4.5576925 5.3930497 -1.016336 -1.3042243 2.2851255 0.5736337 -2.5369418 5.3116546 -5.3031044 -5.4133005 -3.1850545 1.3351045 -4.7087965 -1.1495113 -2.898543 4.657593 1.1538181 1.461305 -5.61883 6.171387 -2.7223306 -4.1909485 -3.828424 2.021953 2.5090475 1.4289684 7.426826 -3.0947576 -2.2813244 4.8230953 -3.9344912 -5.8316493 -0.33082092 -1.5711261 -1.7487556 7.0580144 2.5716176 0.42396495 -0.68547827 5.5599966 4.2982826 7.9068813 2.186391 5.308282 -1.2944955 1.2826492 -7.944221 4.4309535 -0.29574934 4.0360794 4.922781	12-methyloctadecanoic acid is a methyl-branched fatty acid that is octadecanoic (stearic) acid bearing a methyl substituent at position 12. It is a methyl-branched fatty acid, a long-chain fatty acid and a branched-chain saturated fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 12-methyloctadecanoate.
68873	5.402546 7.0295477 -3.8002565 -0.5816608 -5.3640943 -6.471091 -7.733275 -1.6206878 4.011868 9.258264 7.2489014 -6.439627 -1.1426297 14.952648 2.7405007 2.0738375 12.680137 -0.97346675 -11.203284 6.4519143 -5.9013968 -11.176915 -10.297264 0.38998693 -9.245295 2.4191577 -0.9029489 15.439962 0.9553183 -6.739815 1.4764504 1.4549828 -0.112616256 6.463113 11.184947 -1.6971182 -1.3578916 5.0252595 -6.277475 -2.1065116 -6.6637955 3.1850243 12.788833 -3.0607712 -0.24886289 -5.8914223 2.586285 -2.909995 -3.0338507 5.157079 6.362093 -7.227317 5.836648 -1.4360013 2.9324918 7.845048 -1.4992168 5.899158 -1.9773915 1.2368052 6.927304 -5.436535 -6.599365 11.145491 -2.8665123 -3.4497454 4.0967984 6.6694536 3.4866734 -4.536859 -6.013069 2.053513 -5.118627 -0.42828995 7.21455 -5.9876223 -3.5290625 11.325806 5.0720906 5.9847093 -2.5692978 -2.8541403 0.3225968 7.927745 0.76223683 -7.9789104 5.1728444 -4.3551407 14.170909 -6.179343 5.3903394 -1.4119173 -4.1963997 1.6048152 -5.2956324 6.5040092 -0.76570654 1.3398472 -4.513327 -4.2810965 -0.30359828 -12.19806 -10.165843 0.14061178 9.066205 5.3289165 -6.6951118 -11.127201 -6.981172 9.483274 -10.377532 2.0621395 6.4096694 -1.0938737 9.960368 -5.9099402 -0.6449446 -1.957839 6.6239543 6.9624314 3.1000013 3.1096227 -6.543708 -4.9263244 11.316761 -12.934316 12.291609 4.276014 -4.5495915 10.67894 3.3175745 2.651554 -10.181789 2.7143 11.379757 5.1534886 6.9897037 3.9119563 7.111608 9.54523 -5.838039 0.9684985 1.152148 5.161652 0.32928666 -3.1402738 -6.475106 4.201498 -5.1865954 -1.004382 -3.2435026 -2.754611 -8.280278 1.043515 4.05277 -3.071908 7.822857 3.053466 5.0245643 -4.1328797 -5.4746056 3.0937238 -8.501517 -4.344416 -12.6800785 -2.2631106 9.796803 2.896036 -7.737828 -4.197632 -0.3384145 3.9948497 1.9558172 1.2966161 -3.024837 -4.4626627 -0.0297384 8.3801565 -1.3206575 6.638592 -3.6721098 6.7770576 -10.58849 -1.9253566 5.588087 -0.5645674 -3.4901187 1.7927227 2.8601303 1.5299046 7.878877 5.7171197 6.2154818 -5.4208317 2.7480206 1.5341238 8.808797 -1.0843235 1.4496804 3.2982953 3.5246794 -0.9959655 5.4163656 7.862387 6.8046575 7.3406177 4.6821556 -2.6642594 1.5640924 5.699647 0.80610275 -0.62295604 -4.872123 -6.946658 2.6895409 3.090584 1.9210404 -3.9330113 -2.1517477 2.0898206 5.5220046 -10.291834 -4.4884624 0.2996031 0.36923423 -10.173644 -1.6881093 -0.48860204 2.2298453 2.9366176 0.90978545 0.020777285 7.4214873 -1.7728677 1.6804361 4.6777005 3.5674787 1.3828942 -1.7001239 -9.405058 -6.3528147 -3.3863587 -7.7394185 3.4498515 -6.1803484 -4.027291 1.3750154 5.6711984 -1.5874312 -7.5413237 3.86112 2.2107923 -3.6770594 2.0372703 -0.7743294 8.346995 5.8551297 -4.0875144 1.6544662 1.9906837 -7.421982 2.3548079 -4.8747272 1.9453706 -7.6738505 -6.875637 0.3628114 -3.8595097 4.1706033 -0.7860148 -0.4420669 -1.4882975 -4.6650786 9.627868 10.028056 -2.4202654 -1.2312686 -0.13454208 -3.5837126 -7.8218975 -11.7457 -6.8130183 -0.04116438 3.5559838 0.19142485 -8.736464 -12.774367 -1.0653663 10.344224 3.8973808 -0.054735452 -2.275587 14.200744 2.1656666 -3.742268 -10.32819 4.103857 -4.253662 1.322147 5.9820952	Drospirenone is a steroid lactone and a 3-oxo-Delta(4) steroid. It has a role as a contraceptive drug, an aldosterone antagonist and a progestin.
91853935	-2.327127 9.6331835 5.842348 -0.01698343 0.92930377 -25.047787 2.4111876 -0.91676736 15.456633 4.9076033 -1.6525576 -7.154688 -12.516331 10.375101 6.412874 -3.263135 6.6705704 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268465 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.2094176 -6.1807647 2.5901737 -1.5200398 4.106867 10.553971 21.651543 -0.8504305 -6.4560146 11.793383 2.688532 -0.27513066 -14.779298 3.548127 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929898 0.50187653 17.737722 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477346 -2.0348852 2.149269 -8.80338 -8.832501 -6.0497727 2.8151631 5.634663 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.5079725 -1.5093744 -0.9675826 2.2456665 -0.8849634 -6.8859825 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127221 12.198043 5.784292 0.05041632 3.8765001 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763753 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976498 18.285799 26.465326 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916312 0.7550255 5.9930053 4.4381948 26.932392 -7.2063165 -10.398539 18.721075 -15.527658 3.4320884 12.275757 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696689 -2.9476354 -0.7403698 -13.8894005 2.8463154 -12.124667 -0.4190532 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.742531 6.607508 2.2565207 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.6887306 -0.17064288 10.499933 2.9981654 -2.3677135 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.50390995 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394155 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.533235 -3.2487824 -1.6534991 -1.437134 10.91601 3.7739246 1.395242 -8.576841 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710343 3.9322748 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372954 0.2677956 0.45074913 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.7428737 -5.876205 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.9200106 9.933538 4.575466	Alpha-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-D-Galp is a trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted to the beta-D-glucopyranosyl and alpha-D-glucopyranosyl derivatives, respectively.
20054887	-1.4788637 10.112154 2.1313603 -1.0606407 -0.8700885 -18.690363 -2.3189297 -2.252245 9.360177 4.4347196 0.10260824 -4.580298 -10.712228 7.218152 3.1884625 -1.9480778 6.7866373 -8.04514 -28.566517 13.231992 -6.6151624 -18.867887 -14.122696 -3.6024137 -11.815781 6.2192554 2.2208416 7.2837653 2.5954294 -7.542261 4.4018345 -3.4999444 3.703081 11.648292 21.463924 -1.475185 -6.4841313 10.498301 0.83989525 -1.3184348 -13.114246 4.8668013 0.24889456 1.4834449 -4.1302614 -2.4194822 -1.0470886 6.618622 -2.8086119 21.673546 7.497496 -4.6064878 10.087396 -0.9101957 13.411088 3.5586214 -4.3889675 11.570001 -5.0317316 -3.1913328 5.390113 -8.563879 3.8697176 12.75323 -7.625456 -0.46807992 5.057841 7.415362 -2.1405733 -8.287483 -1.5632955 7.441202 -10.67957 3.0533469 3.032359 -4.978212 -13.897964 13.019935 -0.102677315 4.8048716 -11.014152 -6.192828 -3.3342638 5.541565 4.6118393 -4.8327637 10.7707205 -0.036012217 10.97366 -3.1178617 0.33826104 -1.6912674 -3.368067 3.671358 -2.4470983 -1.763247 7.4433985 2.8587213 -0.07436584 -4.9238505 12.345176 -2.087046 -14.096143 -0.6541586 13.17785 3.9687543 0.13653852 2.8739057 -0.33450723 3.596546 -6.4269595 4.530806 5.7414603 -2.58471 18.682726 -12.457942 -3.7719603 5.7071056 11.750731 9.310053 6.678503 3.5400624 -14.987371 -3.4111612 6.9051585 -21.00435 17.961866 9.069955 -13.831191 8.954391 1.1303333 6.473182 -13.998434 18.181477 25.564331 1.4868675 5.797026 -3.2331228 16.638525 13.400584 -6.015009 -1.5616868 4.29792 4.890513 20.212658 -7.174717 -10.170513 18.340109 -15.007523 1.7063706 9.13628 5.6988363 -10.663856 4.8427873 0.7897612 5.027471 21.800932 10.379551 16.665985 -7.430397 -18.254765 -1.0901154 -10.0166235 -2.4118047 4.108545 -3.3367877 31.286678 8.381884 -11.725655 -2.3279152 6.21288 9.34863 8.963644 -3.1058495 -4.979543 1.8483356 13.274391 13.90933 -3.7462428 -2.0129168 -12.748425 0.5024672 -11.75608 1.2409784 3.0540824 -1.8189329 5.424063 -8.99209 6.402353 -1.3338958 7.6912217 6.1421165 1.5784452 6.1817627 1.6511059 7.7323174 4.7799845 1.4323934 4.4731617 1.9586427 3.0496109 -1.6276243 7.050114 14.731628 6.9741573 -1.9083093 -0.5208641 0.4265402 1.1851747 9.187315 3.90208 -1.8750151 -8.843584 -5.578022 -4.7105103 9.168831 -1.2345101 2.3852806 5.444507 -6.1068845 -1.0632849 -6.998403 -0.15251292 12.350065 -7.177023 -10.723321 -10.713523 1.3439693 3.3106391 6.419904 0.7593251 1.9673606 3.6075897 5.5194254 -1.859402 0.008985205 11.032304 1.9078445 -12.608731 -7.036696 -3.602894 -4.2920628 -4.084886 -0.8701248 9.331659 -0.09283664 -0.2864833 -7.2351665 -4.245194 -4.4556413 5.04003 3.3352368 -6.714095 8.588532 8.517136 9.642004 1.5806293 -16.219418 -6.1604815 5.918258 -10.339921 -3.950576 3.4916484 -0.2206198 2.7821972 -5.6834936 7.8391175 3.2672398 10.879978 -0.033867747 -0.25107414 0.17562248 -1.1048758 -0.4650879 18.754622 12.973977 1.2885382 -6.142321 4.5028787 6.537248 -0.6157143 -6.383879 2.1671672 3.2621799 10.678729 -11.66037 -10.946816 -2.992462 11.966032 3.7977948 5.692227 -9.955894 22.107386 -2.6589856 1.2825203 -19.705275 0.60930526 -4.901681 7.3859076 4.741883	Hygromycin B is an ortho ester and a hygromycin. It has a role as an anthelminthic drug. It is a conjugate base of a hygromycin B(3+).
441302	6.892513 4.2562485 -1.9306873 -1.3999977 -3.3002422 -4.164521 -4.6488094 -1.1654257 2.5544074 6.9655867 6.599806 -4.671904 -1.7185999 9.902273 1.2206926 1.6607131 11.009459 -1.8351005 -7.418843 6.0655174 -5.3382845 -6.7081113 -7.478912 0.08875826 -7.716503 1.3563887 0.40908042 13.308526 -0.07119523 -4.8613343 1.2974591 3.1548493 -0.85569227 5.2307444 10.118164 -1.0205824 -1.5101963 3.7858303 -4.2183375 -0.24341528 -5.947117 2.109653 10.789987 -0.27986717 -0.22242925 -2.3070662 3.2833414 -2.0677564 -2.7486682 4.503133 4.6572266 -4.26213 4.233313 -1.8163509 1.5466256 7.0070634 0.024256263 6.30041 -1.7186311 0.64766186 6.1697745 -5.0272646 -3.5482678 8.999576 -3.710385 -2.6737244 1.5357943 4.7728305 2.1899514 -3.6121094 -5.2655616 1.864232 -3.3909009 -0.6572709 5.447707 -6.0751166 -1.509556 8.778916 4.0602474 3.9294589 -3.1200397 -2.5236552 -1.0472451 7.5058146 2.1292987 -6.9966645 4.087288 -4.610684 10.929286 -5.6933703 5.455105 -1.8132263 -4.4912505 2.581934 -3.1586876 4.829567 -2.351067 0.28050858 -3.9116356 -1.7738472 0.22911537 -9.283305 -8.010983 1.0039394 7.4044814 4.13678 -7.627043 -7.785641 -6.4997396 7.8748426 -8.323749 2.8911638 7.4336257 -0.11824337 7.4597836 -5.9550757 -0.26868156 -1.272168 5.0876064 6.4265075 2.2103364 2.9870648 -4.2414007 -3.17474 7.723994 -9.072035 8.547938 2.9285736 -4.23699 7.962391 2.4572153 2.1622157 -8.923368 2.2345872 7.5213366 2.353634 6.7696767 3.8546882 5.9239955 7.4934163 -5.3925295 0.56570834 1.1378796 4.440022 -0.680975 -1.2137657 -6.443645 5.902744 -3.4613063 0.16589925 -3.0358324 -0.99401975 -4.8305554 1.4513023 3.8449419 -2.5150716 5.5386887 2.7968154 5.123334 -3.5639822 -6.1463623 1.0685655 -7.8257947 -2.7510862 -11.079442 -2.766927 8.0078535 1.4749469 -3.8490953 -3.4012725 -1.581943 2.4247813 1.275629 0.8516871 -2.9288836 -2.1983662 -1.221255 7.3089886 -1.268287 4.600719 -3.014652 5.6998887 -6.592843 0.34819797 4.7287593 -0.47921625 -0.41065815 -1.2648305 2.1572294 2.0919847 7.0897684 5.7677226 5.559112 -6.1909432 1.9530056 3.2515912 5.9994 -0.42243397 1.701459 3.4011643 4.504784 0.911065 5.417791 5.9774714 5.505948 6.343399 2.649606 -0.68410605 0.6274605 5.6732874 0.3247468 -1.3680758 -4.750952 -4.6430283 2.6366487 2.9049568 1.8999351 -5.0694695 -2.7393155 1.2073742 5.3836374 -6.771014 -3.1639256 0.08075655 2.2811642 -7.5233574 -3.1990814 -0.32349157 0.14680636 4.6176353 -1.3494376 -2.2878375 5.221425 0.51901966 0.5677988 3.715654 3.4105904 1.3285172 -0.12548977 -7.497124 -5.825713 -3.0806084 -4.4419537 2.3024783 -5.884401 -1.0555273 0.032444343 5.612583 -1.5111411 -5.1036925 2.6204515 0.856823 -1.9580815 2.4844074 -0.5790117 7.845397 5.4399233 -4.1840153 1.1324133 1.5340989 -6.5029063 2.1829765 -4.7306647 0.3278545 -6.400597 -5.333295 0.82132334 -3.1260037 5.3160496 0.020756334 -1.6071889 -1.3391708 -4.008973 5.956326 7.1668 -1.1161485 -1.9482712 -3.214668 -3.0892384 -7.407294 -8.143682 -5.1328797 1.11009 1.0828524 -0.697864 -8.20551 -11.153569 -1.6577355 9.476582 3.640244 0.48361367 -3.0573156 11.380216 0.95836186 -3.05164 -9.365569 1.8359817 -3.2970326 1.0309947 5.0693827	Epiandrosterone is a 3beta-hydroxy steroid that is (5alpha)-androstane substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It has a role as an androgen and a human metabolite. It is a 17-oxo steroid, a 3beta-hydroxy steroid and an androstanoid. It derives from a 5alpha-androstane.
44247645	9.629089 10.859191 4.7420964 -26.154228 8.8404 -15.8418865 -8.104529 23.557459 -21.112082 12.111923 16.598598 -37.39798 1.919256 -13.182043 -9.378772 -13.191876 -10.222821 20.998926 -30.622488 -4.574564 -22.677553 -14.623231 -2.0112433 -51.64662 -8.903229 35.864464 2.0373118 31.909895 -21.646107 -18.10595 5.546143 -18.251394 -2.7728603 21.355684 23.707716 19.943815 -24.987886 53.58495 -12.695585 28.538818 -10.864533 -36.958294 -0.72639585 -5.6176863 -37.133556 -2.373278 -12.135547 12.516652 -2.5910378 25.477606 24.266647 12.798437 20.031668 20.217152 18.623436 -27.930021 6.5815067 -3.8939204 4.3174286 -10.1351185 -9.215731 -42.394753 3.4033804 48.80431 25.659777 -0.20374885 -4.1069508 -2.8252263 10.335653 -9.077236 -3.007784 -7.9193373 -15.078005 23.088839 -6.1644144 -0.77342767 -1.1183121 21.090216 4.015209 4.819308 -27.561285 -6.957669 2.6059513 27.006296 8.659914 -3.8757532 15.291003 10.537983 46.188744 -22.253077 11.977305 26.5569 21.888002 -6.6215324 2.7392204 -2.8049958 1.9631686 -1.1220528 18.011545 30.651838 20.314512 19.788084 -19.916456 -2.0982068 -30.840508 21.077456 4.525077 8.702104 13.458704 36.807438 -16.408508 22.748865 -28.662487 -4.4969373 7.338926 -6.5803986 -2.2115326 14.734182 23.97279 38.246376 42.027172 18.457794 -30.849815 -1.7518718 11.976091 -52.6381 26.092438 39.54564 4.9057446 19.44846 45.449814 -27.911215 -14.5152235 15.006233 24.524063 -10.86536 21.24822 13.833687 49.50145 -7.647253 -27.974257 5.4129543 3.1087174 19.611704 39.49777 -53.78519 -20.317774 39.729103 -28.216969 5.7730093 11.232191 -1.5139167 -23.83733 10.122011 -20.560232 13.755904 24.093353 38.074993 52.589684 0.7906319 -35.433846 8.395031 -22.378777 -29.87825 25.768642 6.1700373 20.706573 36.031517 -15.625887 27.244934 11.971775 32.190437 -7.1395793 2.956154 -11.439467 -5.021703 48.905632 21.099579 -50.6607 -52.8802 5.5232005 5.849226 -17.597322 5.342407 29.088707 17.951204 -6.4402413 1.353574 23.450243 37.478683 8.443374 47.705593 -13.907982 -3.507318 -3.8703115 6.4441285 -0.13359156 28.03325 21.038233 6.144419 -27.46328 -3.2561698 13.813494 12.916207 7.7964225 -34.010975 3.818039 2.1675692 -0.41156495 1.8072131 -13.875576 -5.2761226 20.46326 -35.751648 1.004517 -4.665508 -29.618223 -6.3942842 31.89198 -16.49133 -12.734045 19.151865 -19.990967 16.689205 -69.50759 7.0160108 -21.052567 0.5503876 -27.438667 32.553543 -1.4314446 6.401778 -23.643604 -14.764333 2.4186056 1.1702737 41.914146 3.1105237 -13.844067 6.4069805 -6.7403307 -14.840009 11.844689 -7.7410254 12.095668 13.604968 10.088164 -11.605434 -15.528175 25.95976 23.097126 -4.703134 -6.6123123 12.456757 3.5066519 -9.555755 21.368681 -30.834412 -28.332195 -14.499771 4.0853 -22.218906 -1.6985506 -15.7922735 19.752752 -0.22825806 2.1609924 -29.226484 29.226028 -12.779217 -22.046318 -17.16101 2.195072 7.9606743 3.4854853 39.48469 -16.86551 -19.044106 25.772717 -19.437685 -21.355331 -7.713389 -11.376946 -10.905539 32.92833 12.482286 3.621537 -1.0360987 25.436369 22.350756 29.545773 8.098732 22.164276 -0.53743947 10.502462 -30.009947 24.489746 -4.460147 17.02487 21.93178	(2R)-2-{(1R)-1-hydroxy-16-[(1R,2S)-2-(20-methyl-19-oxooctatriacontyl)cyclopropyl]hexadecyl}hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3.
138911144	1.0371203 3.3305852 -0.90496755 -3.7698443 -3.230964 -3.221432 -2.7396393 1.1720372 -3.5753622 3.9919431 4.457183 -3.252708 3.4088745 3.0272696 1.675457 -2.7252893 2.3915431 0.48301926 -6.3841915 0.71983624 -1.189648 -2.7324884 -1.9456027 -4.1194854 -4.3342714 0.09582997 2.6824615 8.47025 -2.1430645 -3.0349262 -0.8170688 -0.9035939 -1.1419394 2.4545982 7.2853284 3.9948447 0.35830128 1.0909748 -0.19316782 1.6408839 2.158433 -2.059295 0.07338229 -1.5895691 -2.9468439 1.3590467 0.20634918 -0.5897254 -1.0045595 1.0892876 4.1194043 0.17156275 2.4023824 2.1848004 1.1524218 -0.94007385 -1.8955177 -0.021563157 0.6850693 -2.575421 0.71609634 -2.8083174 -0.12352982 5.0662036 -1.5051017 2.6304548 2.470741 0.47588536 3.1748214 -3.408607 2.8837836 2.521217 -4.751218 0.44145617 -1.9738795 0.43178487 -4.26819 3.5617433 1.8944129 1.9829441 -3.280272 0.52066684 0.2814558 4.1077003 0.52311206 -1.9777967 -1.341541 -1.6808817 4.802288 -1.8583397 -0.29445082 0.41501164 3.192031 0.39808744 -0.95361304 0.67730415 0.26123232 0.09307524 -0.58298606 -0.03341146 2.6071908 -1.1409307 -2.8246608 -2.1025805 -1.5546275 1.7252651 -2.227676 0.063286275 1.6196704 1.8828652 -3.2452211 -0.5656119 -5.9937763 -1.9696348 -1.2556422 -1.1475292 -2.6182673 3.4396155 2.0750906 5.3790445 4.0594487 0.2526917 3.4723635 1.3094348 1.7017475 -7.151422 4.915676 4.7946053 -2.5085907 1.2846086 3.7858076 -1.6691214 -3.4164636 1.0948062 2.0487034 -2.0929492 -0.7144778 -0.14817604 6.5416408 1.6048117 -1.1492561 0.37990108 0.07774697 3.131138 2.6358848 -8.691908 -1.6248697 1.9672266 -3.6107056 -1.5798905 -2.531529 -1.5136275 -5.656713 3.2155693 2.6577873 -2.0835588 -0.16482389 3.8115892 5.0312915 -1.7248825 -4.234188 4.292148 1.3000569 -3.4529843 1.3783915 0.34046274 1.027087 4.0868464 -2.478708 0.15234107 -0.44049817 6.0074587 -1.1012372 1.535784 -2.7599165 -1.0432142 4.6249604 2.4344282 -2.3492658 -3.8350775 1.1171768 0.068347044 -4.3166385 -0.5836165 2.2764993 1.2965658 -3.8767161 -0.15030658 0.9084184 1.6931304 1.9057108 5.5468516 1.7345479 -2.7165349 2.1371763 1.6248534 4.232347 -0.4137193 2.4209852 1.9683726 0.2495364 1.0444794 0.98807275 1.3580769 0.20191255 -0.74477714 1.5617908 -2.0186744 3.5306368 -0.63170946 -1.0868584 1.3246101 1.4342792 -3.6251187 1.462024 -1.6875125 1.2590935 -1.4618552 2.62276 -0.6195588 -0.6488541 3.34121 -2.1223054 1.6930991 -4.790252 2.8339155 -2.1444163 0.9180752 -1.1681014 3.132728 0.8274429 1.4455448 0.22763328 -2.4343772 2.7286882 -1.8006616 0.3700244 -3.1489327 -2.4819489 -4.124571 -2.981577 1.1349001 1.3008125 -2.0299118 -0.19483109 2.3236992 -2.7921073 -0.113452226 -3.0081775 2.9078598 1.5390531 0.20477964 0.5692078 2.024367 0.98711807 -2.425415 3.1736906 -0.5268088 -0.7510191 0.13104668 0.156647 -2.6033337 -2.4444096 -1.6499571 -0.27703452 3.393879 4.22659 1.4606143 2.3654456 -0.81864 -1.8351676 -2.248933 -0.09161712 1.3088042 -0.20134962 2.5615737 1.1920375 3.000776 2.1881232 -1.6430061 -5.9772882 4.476694 -2.1187546 1.7198734 2.6328464 1.3815354 -1.7730087 -0.1708985 3.244086 3.8774614 2.569677 1.7543584 1.5114341 -0.46508622 -1.4104599 -1.7855878 0.18467808 1.606679 0.6357273 0.467883	(R)-8-oxocitronellyl enol is an 8-oxocitronellyl enol in which the chiral centre has R configuration. It is an enantiomer of a (S)-8-oxocitronellyl enol.
70680371	3.3422356 8.27341 3.062341 -15.413808 1.5472727 -11.656649 -4.684839 9.55434 -10.64676 5.7119184 10.56234 -16.785723 0.9514568 -4.472505 -3.0552173 -6.43628 -3.832327 7.6309986 -18.165854 0.22956476 -12.371719 -7.891835 -1.3101501 -23.429035 -6.184826 13.414185 3.4796247 15.6291485 -10.35408 -9.118956 3.833046 -9.587505 -3.2866151 10.95497 14.1652 11.888267 -9.277994 22.350445 -6.605001 13.431063 -3.133055 -16.930222 -2.0035145 -3.4873478 -18.514406 -0.89533865 -4.446029 6.933109 -1.7754903 13.894571 12.837373 7.523991 10.2323265 9.535171 8.940767 -12.360381 4.627679 0.23852277 1.180651 -7.2355504 -4.1375437 -20.594742 5.407015 22.41497 9.020734 1.772606 1.6060128 -1.2396555 3.5246062 -4.905264 -0.49725223 -0.75682217 -9.451248 9.263477 -5.2928796 1.4730408 -3.58492 10.071028 3.16274 4.5467176 -14.251084 -2.1313107 1.140602 13.42188 5.087089 -3.238378 6.7070503 5.5297894 23.6631 -9.541266 3.853043 8.892245 8.508972 -2.8782156 1.7496836 0.7998555 0.15331885 1.7174929 5.8560843 14.5161915 10.424916 8.341004 -9.313683 -3.0347 -12.495015 7.4128795 -0.7582039 6.7292547 6.124297 15.60967 -10.497698 6.3860207 -15.241506 -3.232071 3.067394 -3.5591075 -4.658247 9.077867 11.078584 18.893637 20.509378 8.605843 -12.496216 0.83744884 7.3120823 -26.371307 13.920838 21.719732 -0.14527634 9.506772 22.323973 -11.037334 -8.431565 7.6745577 12.542312 -6.847187 6.27992 4.084078 25.383966 -2.6234403 -12.743893 1.2949486 2.6067922 10.613648 20.17731 -28.63188 -9.0102215 18.363474 -15.478138 1.1025828 4.703606 -1.8601826 -13.467936 7.5605826 -8.184352 4.5024586 9.31457 18.443493 25.067978 -1.5030898 -16.393906 4.634322 -9.115645 -14.676128 13.131343 2.934999 12.160346 14.528381 -7.3911853 11.911914 4.125169 18.606356 -2.862535 0.57471925 -5.915817 -2.8473089 25.561575 12.702722 -24.67318 -27.059929 2.5153282 2.3401392 -9.73181 3.9485962 13.607427 8.736813 -3.4949005 0.91634095 11.2608 18.232515 5.7956195 22.945211 -5.5743203 -3.6183467 0.11189294 3.1669323 2.5124228 12.096119 9.602868 2.260415 -9.399184 -1.1012274 6.389013 6.3490577 4.343972 -13.917581 1.6592801 -0.09307125 2.7139726 0.6475626 -4.5456057 -2.3435118 7.802177 -15.491358 -1.0838706 0.037515745 -12.211784 -2.351767 14.891852 -7.386858 -6.1175566 10.249237 -7.7338295 8.313195 -31.946005 3.8689225 -10.230931 1.7926676 -13.0393915 16.429602 0.37831044 3.895594 -10.331158 -7.630737 3.93619 -2.001213 18.008934 0.6789565 -8.957342 0.5113354 -2.831692 -5.144365 7.0663137 -5.47315 8.996025 7.851778 1.4745994 -5.650113 -8.656344 13.954306 11.5825 -0.20828734 -1.6267538 6.899239 2.0502107 -7.316159 11.465998 -11.928191 -11.524463 -4.7768817 3.5458193 -10.026863 -2.0260458 -6.734157 9.661222 1.386287 4.2355776 -9.169863 14.663597 -6.9874797 -7.8356423 -8.231044 -1.252485 3.704176 4.427477 19.640112 -5.9721665 -5.2587667 12.434374 -7.614995 -10.859139 0.20891961 -5.49983 -0.82319856 18.126085 7.3591213 0.24634627 0.16283694 12.781416 10.765246 14.861783 4.573518 12.056709 -4.046989 3.7930427 -14.534603 7.6993737 -0.4751007 7.7226577 8.149095	N-(2-hydroxytricosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
49859558	1.0177664 0.7936108 -0.20783645 -4.4890523 -3.6988091 -1.6825025 -1.8418947 2.7773442 -1.287825 4.8395844 5.287964 -3.9217997 0.91926223 0.76571226 1.4885247 -5.6308174 3.7226462 -0.45927542 -7.2926455 -2.8515227 -0.50762546 -7.0807643 -3.6635237 -4.37074 -3.2377412 2.459191 2.499332 10.469626 -2.4930866 -6.4651 -1.1180937 -2.3824053 0.747242 2.6331933 6.3223453 1.8872089 -1.5985656 3.9302146 -0.46735168 1.1472919 1.1400695 -0.21486059 2.3165991 -4.9402714 -4.5275507 1.6673174 -1.1509445 1.0972959 -0.32340264 2.9502015 4.0540967 -2.7182002 5.3775764 5.0516186 2.7120228 1.5225666 -1.4910923 -0.16937602 -0.836586 -2.712161 4.6406226 -3.8377178 -0.01044324 6.909324 -2.4654214 0.11764324 3.5782065 0.8889666 4.7293205 -2.3467035 1.1644667 2.0115976 -7.891533 -0.35100842 -0.93089694 -1.5076784 -3.4908373 3.109384 2.1161685 -0.325398 -3.129365 -1.3442155 -2.3505082 3.2782505 1.9611984 -0.55985075 -0.40954214 -1.3018667 4.1862297 -1.1659557 0.2573498 2.418477 3.68639 0.7241968 -0.87505156 1.4812485 3.1333063 0.87471706 0.29643446 -1.7021756 2.265734 -3.7157161 -4.216731 -2.4137633 -1.7830979 3.8664076 -0.9476734 -2.937424 2.5524309 3.862385 -2.245946 2.5117304 -6.004734 -1.9389423 1.185715 -2.326086 -1.4577259 1.0042151 3.1325908 7.892945 5.3417144 0.5993962 3.1365545 1.1098143 2.2696908 -9.96412 6.680952 4.3672366 -1.1792232 5.6919165 3.1026657 -1.4815447 -6.1864066 4.8777614 6.225331 0.24101076 0.54166436 1.9165307 10.83255 5.657296 -3.2890234 -0.48326772 -1.6975541 4.9811616 3.7853122 -12.576402 -3.024548 3.1366832 -5.441781 -0.42236477 -3.9306014 -0.17194736 -8.111008 2.4476986 2.6182766 -1.9356978 4.108509 6.2553487 9.444681 -4.5706043 -8.800282 2.5441134 -0.84683627 -6.240259 1.0681232 -0.43132365 3.7319198 7.106341 -6.593758 1.2402362 2.4980981 6.757019 -0.8204702 2.7359183 -4.3109093 -2.4505076 4.919946 6.181121 -2.05221 -4.2931 0.15191565 0.0806828 -6.266851 -0.14803585 3.6523132 1.7107983 -5.191913 2.539832 1.2575402 2.38482 2.2361226 7.4613466 1.6372851 -1.0195559 1.4205805 0.23052622 5.7278466 0.93311083 1.6889524 2.2304025 -2.055436 1.0594424 2.4321833 6.4643316 -1.7125223 -2.4356287 3.6396055 -1.1283537 1.9676716 0.9518827 -3.3615403 1.1862534 0.19370121 -6.945544 3.9662685 -2.287624 0.03481607 -1.9614915 3.7954762 0.28969216 1.5098692 3.3019128 -5.7700367 3.0778058 -7.742928 2.1568012 -1.1049788 2.6838245 -0.6281053 2.85838 0.84763706 2.0292716 -2.7523193 -3.7150812 1.6682775 -0.2567014 3.7350466 -3.169721 -4.066357 -5.91732 0.23990469 2.6138241 -2.773227 -1.1753786 -0.7414916 0.28234577 0.4398229 1.5731575 -3.417457 1.7862542 3.0981185 -0.22572404 -1.629995 1.2993999 0.79530233 0.23354831 4.440215 -3.1628168 -2.0969164 -3.4337332 -1.1398323 -5.8050013 -1.6171856 0.86611336 0.27697155 2.968846 1.5089626 0.66210306 3.8417604 -2.7033036 -2.085143 -1.8976601 3.9276867 4.0030794 2.0637581 4.1878114 0.20865726 1.3093386 0.26905525 -0.410654 -7.135378 4.4641223 -2.5565112 -0.52800053 3.4664443 -1.3163441 -3.000319 -0.4823073 7.0006847 4.641975 7.557201 1.287439 5.7879415 1.0760878 -1.4459846 -6.8449044 2.0178447 1.471666 3.3332086 3.317703	Juvenile hormone III carboxylate is a polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of juvenile hormone III acid; major species at pH 7.3. It is a conjugate base of a juvenile hormone III acid.
439432	-0.04866682 6.390594 0.6498016 0.087765634 -0.4700244 -12.32444 2.0076694 1.5258069 5.8039784 2.322407 0.04640335 -3.344095 -4.9047117 4.0169992 1.5328989 -0.6189402 2.8797975 -2.6501513 -11.864294 7.213769 -4.4367423 -7.7654243 -6.371699 -2.7937973 -5.3292017 1.3586878 0.6016639 2.8656538 0.074938655 -1.9187949 -0.26531214 0.994081 2.6989386 5.421516 8.956209 1.6311878 -0.55086654 4.4028325 1.0862001 0.070952535 -6.4583025 3.126701 -1.8822179 -0.94244015 -3.6990168 0.9448783 0.7685798 1.5813649 -1.5281521 7.979712 4.8892794 -1.140008 3.9980478 1.3747542 7.877464 0.5464677 -1.9360955 3.3757906 -2.7857115 -2.224524 2.5224245 -4.306843 2.1794322 4.9572577 -3.7797616 1.3483406 1.3865764 2.3876495 0.74944 -2.540836 1.0159622 3.7865956 -6.7540593 2.2507565 0.6178526 -2.912392 -8.860189 5.7285004 -0.20476814 2.3546207 -3.242245 -5.099816 -2.4211283 1.5462087 1.4198937 -1.6006435 4.749403 1.746415 3.5597723 -1.8658266 -1.0504255 -1.2174481 -0.17467804 1.6250573 -1.5943332 -1.6073865 5.9338923 0.48127544 1.2737992 -2.2416253 5.2215943 0.318987 -7.305311 -1.1765995 3.4083776 0.79098177 -1.0125594 0.37584382 1.5630995 2.5918546 -4.804115 0.80556864 1.4938723 -0.6586071 6.5300274 -4.688682 -1.2652588 2.390342 5.037831 3.8437774 4.908271 1.2446706 -8.386877 -1.7753797 2.3544905 -7.72287 8.436227 5.1415305 -6.5857253 4.6379037 0.7926975 2.6996942 -6.305815 7.2599144 12.385771 1.620352 5.156196 -1.125606 9.157685 6.723227 -2.5697858 -0.23104203 1.2749798 2.5631542 11.330793 -5.565136 -4.3462477 8.501815 -6.608868 2.2557278 6.2065773 1.0224878 -6.2474303 0.41942152 -0.23794302 4.074609 10.172846 4.921891 9.098359 -3.565819 -8.5343895 1.4162781 -5.5317836 -0.36626074 1.947042 -3.100171 15.578713 3.3864257 -5.8698196 -1.3650626 4.712602 6.281006 5.064761 -1.1952931 -1.4250313 0.3112144 7.973459 5.3887234 -0.24268846 0.7667933 -4.1927667 -0.018650457 -6.334922 -0.33352172 2.492959 -1.1356539 2.1908984 -4.272225 0.79200494 -1.3502377 4.8251224 3.861117 3.2376385 1.4291322 -0.8354683 4.0432796 3.1285994 0.58562744 -1.4239919 -0.48961994 -2.1520853 -1.0880203 4.6032524 6.9347982 2.6545253 1.2399774 -0.2181583 1.4859611 2.0907993 6.011503 1.8763891 -0.06018231 -3.8557332 -0.9264915 -0.39002568 3.1173296 -2.0630286 1.1169946 4.333832 -2.2855945 -3.1402032 -2.42444 -1.1544384 5.0164533 -1.6980247 -5.846946 -4.3363056 1.8874245 1.2157215 0.5172594 0.49649325 2.9180582 -0.14290577 1.93717 -1.8870357 0.28368467 5.632878 -1.176883 -5.607341 -3.0426843 -1.9650118 -0.9313928 -2.13399 0.11589104 4.6205864 -0.42457533 -0.50589347 -2.8843408 -0.4476444 -2.2852266 2.9592533 1.3082517 -3.2227654 3.0107727 3.100672 5.02492 0.3413814 -7.9154344 -2.1075099 2.4882634 -3.9529772 -2.316002 1.0850027 0.58145916 1.038386 -2.071611 4.80736 0.25787407 3.4494483 -1.4596936 -0.16389194 1.9730228 2.164255 -1.5310706 7.4120274 7.2279506 -1.6727482 -5.355792 1.352392 2.638235 1.6314394 -2.6078482 0.17196576 -0.76813924 3.6732316 -5.530763 -1.440058 -2.4995942 4.8835764 0.7903672 2.5667493 -5.4146137 7.1658754 -1.8917344 0.32941025 -6.6517725 -1.9069474 -1.4337708 5.292204 2.7953806	1-phospho-alpha-D-glucuronic acid is the 1-O-phospho derivative of alpha-D-glucuronic acid. It is a member of glucuronic acids and a D-glucuronic acid 1-phosphate. It derives from an alpha-D-glucuronic acid. It is a conjugate acid of a 1-phosphonato-alpha-D-glucuronate(3-).
148124	4.5114856 13.410334 -0.89788365 -9.4907675 -12.0277195 -17.413744 -11.603625 1.1685841 1.9208081 10.290239 15.464251 -7.4124246 0.33210415 13.668171 5.7201366 -2.7206 19.58905 -1.9284053 -25.949434 10.157225 -4.4122806 -18.654366 -5.414586 -6.1763644 -11.479409 -5.812774 2.2986903 22.064291 -3.6805623 -15.311979 1.2118056 -4.99073 -0.7807567 13.988965 12.869524 6.692153 2.2145174 11.2483425 -4.721785 1.9169465 -9.70976 13.0434265 11.600283 -12.537243 -6.014603 -8.803319 7.284908 -1.487922 -4.1340137 12.574552 19.270716 -6.6059794 8.88766 2.3161612 7.2279606 8.367535 -6.208967 1.7639351 -8.016391 0.26670563 9.051715 -9.576343 -1.798499 22.159475 -8.398376 1.7184833 7.853816 6.910469 2.2777996 0.43391693 -7.9635525 10.180415 -17.265902 4.8626466 0.04320824 -2.2119017 -16.419218 15.359186 8.566742 17.688398 -5.9883356 -4.665109 2.4796488 12.216119 -1.7128423 -11.755662 8.550033 -5.0851345 21.300724 -3.748546 -0.0058561284 -7.2243805 -3.41691 9.070819 -3.5332923 8.430791 8.192759 6.478594 -10.0554695 -5.691377 3.0547996 -12.529186 -12.1442585 -5.677611 11.321685 3.1990342 -6.9468813 -15.48618 -1.7575793 11.990126 -9.781659 -4.8070474 -6.1724663 -5.1478095 15.73072 -7.915796 3.127641 4.031745 6.416787 11.470056 2.0139508 0.39893055 -8.363591 -5.9296265 15.765073 -23.555885 18.671637 11.563847 -1.7184601 12.950783 9.107739 3.2364569 -20.671698 12.704821 18.468239 6.8263803 -1.4668936 -2.878251 13.985842 15.53155 -8.687045 -3.5585103 -4.7587056 4.4444723 21.627054 -20.29317 -8.725658 9.434486 -13.218981 -0.5666615 6.8612413 -5.808603 -24.510885 7.633901 4.0830483 1.2058121 9.484276 6.6077905 12.5942135 -15.269626 -13.115918 1.9882202 -8.155186 -8.037598 -5.4410696 -1.1522591 31.530952 14.98678 -20.868158 -8.524822 5.0345607 13.179915 7.61083 4.3960204 -2.5522926 -9.248026 13.646481 16.674221 -10.711349 -2.273158 4.262922 0.08061725 -17.66669 1.5840362 2.5260065 -0.9664217 -16.847252 8.332083 2.3080947 2.4202147 13.6214075 4.7361736 2.7202492 -7.9578123 4.480715 -1.7487609 16.05185 -0.65653825 0.29511547 5.3428326 -2.7402494 -8.863656 5.5459266 16.404228 3.672958 2.9688964 10.597111 0.778032 13.788213 12.525766 5.5114794 3.6186197 -4.828686 -6.8822584 4.405673 8.189079 -6.7815294 5.21525 6.6902294 1.5082964 5.4064612 -12.284649 -9.233679 0.5196991 -14.903467 -7.655002 3.2920642 4.210067 3.1982088 4.625114 10.602631 15.829174 1.5402683 -3.4179492 -1.0473173 4.2692723 1.1922345 -0.5057494 -7.4791174 -11.0979 -1.630151 1.2314162 -7.3350434 0.40312937 -2.8546371 -8.413632 -0.44813955 1.9548794 -11.434757 -4.2032423 4.802143 10.715322 -1.6160607 -0.5903831 -4.417472 8.783694 4.889169 -8.035412 4.790728 0.7601712 -7.9793453 -2.4781241 -8.52105 -2.0865717 -7.753356 -5.600954 -1.7141714 2.74985 6.9285336 -1.4615661 5.519208 -8.113562 0.44883472 17.716787 18.747831 -5.600079 -0.61101574 6.447474 -2.3577898 -2.4827392 -21.087751 -10.883476 -9.907681 12.465635 6.7111855 -8.581581 -3.1401691 -3.024737 14.988713 4.004532 12.0233345 -2.4661622 26.911705 -2.9486442 -4.43748 -24.69017 3.300842 0.3656458 5.533515 13.977375	Docetaxel anhydrous is a tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group. It has a role as an antineoplastic agent, a photosensitizing agent and an antimalarial. It is a tetracyclic diterpenoid and a secondary alpha-hydroxy ketone. It derives from a hydride of a taxane.
25021211	2.406394 13.962009 -13.209964 -7.112356 3.4092717 -5.337411 -16.320482 4.2643533 -16.035025 15.02989 18.639338 -21.6798 3.5878105 25.690693 16.525236 -7.6189733 5.51962 -2.4946942 -25.956865 11.684293 -9.461874 -8.453437 -0.71613115 -12.159101 -1.9554011 3.3387842 -5.5120893 13.553651 -3.5967307 -20.975912 -0.29993346 4.498806 2.4216454 16.380413 6.673986 8.864896 -6.1233287 11.435698 2.8142028 -1.949787 -3.6040354 5.2081037 2.8881414 -5.9071956 -2.2297068 1.4286644 23.384047 -15.653397 -1.4466808 6.445977 15.7679205 -5.992904 11.635846 8.475719 4.2589927 -0.047281265 -4.910553 -10.18817 -11.669113 -1.9634467 -0.57747793 -6.6786337 0.7502002 9.6661415 -9.763804 4.9526153 -1.1258469 3.9727588 -9.54258 4.1764936 2.145885 0.27006948 -11.803263 -1.8689374 -6.1114154 -4.065937 -12.544186 9.411014 23.252552 12.315611 3.353721 -7.900292 0.33534312 7.3780437 1.399037 1.1245804 3.6186311 -0.32563108 16.300457 -6.5951457 -7.562531 -10.522991 -4.2446446 0.7460783 0.67321795 4.417516 4.909144 -2.916535 -3.8676405 4.0166097 -5.3506303 -17.13009 -9.309441 -2.11306 8.202107 1.4478748 2.1568809 -11.255826 3.6618838 7.064306 -17.613962 -0.12656581 -18.554487 -10.336398 10.945134 -5.801705 7.375236 5.0889077 -2.7152982 17.137045 10.502809 -7.323903 -6.2641225 -3.7251232 19.851103 -17.64074 19.939611 15.170283 -1.5144513 10.613214 12.180772 -2.7357364 -21.505756 8.482881 10.695634 4.301141 -1.6122125 -13.793978 6.5779686 11.953783 -10.053872 -1.2291374 -4.2388115 6.6515474 23.14116 -10.288947 -3.239098 8.356006 -19.421894 2.8258479 16.034492 -13.406144 -25.224659 4.6758313 -8.573748 -8.20002 2.9064074 3.9311495 3.289588 -20.07606 -1.547857 -0.67640746 -18.088778 -2.9552813 16.192732 -7.8330407 19.816309 18.810173 -2.6170335 -2.1780052 3.309358 2.2774868 16.023754 3.49289 11.059498 -6.823352 18.4 4.9555225 -13.832862 1.8698184 15.282187 -0.5789267 -9.907452 -10.430021 8.469131 1.1765227 -22.445848 13.0162735 -4.8344746 -1.4935148 23.220257 -0.38638434 -0.94380975 -4.4417877 -11.344638 -10.110678 -0.29001647 -1.9455194 -0.80914515 -1.2077014 6.4187565 -23.735252 2.3835034 2.1931415 0.3305555 2.3049376 0.23034015 -7.0910892 16.27303 6.103239 -8.906927 23.346773 13.839654 11.299362 15.238723 10.53441 -3.661809 16.000069 -5.11739 -7.474117 3.4640799 -23.117138 -13.874554 -10.54444 -17.660637 1.2819326 23.183155 -14.196272 5.6139684 -10.967409 10.003996 23.448856 2.4303873 -9.935403 -4.117651 7.5028644 -10.790708 1.9328687 6.8290787 -1.2138131 8.487515 -16.536554 -6.059944 0.9903239 -9.488531 -4.691368 15.776341 1.3463832 -10.560552 8.81406 1.2944288 13.622227 15.025409 1.5938785 -9.374497 2.457906 11.64763 -7.2748203 2.5787942 -23.941294 3.8679848 -6.130447 -17.580685 9.130161 -14.698169 3.056929 -2.2255385 2.5058122 4.345609 17.705524 -0.032385826 -2.4792743 7.682572 24.360222 22.733028 -20.691301 8.7675 14.149517 4.1381164 -6.8056335 -16.365192 -16.188875 -6.5037365 19.265799 8.397898 -4.52709 15.217381 -1.8896022 6.8716035 2.1885047 5.0842257 2.4493482 12.993236 -9.497659 6.7462187 -14.792934 3.7322645 12.503721 2.3890393 1.3713043	Alcian yellow is an organic chloride salt composed of {diazenediylbis[(4,1-phenylene)(6-methyl-1,3-benzothiazole-2,5-diyl)methylenesulfanediyl]}bis[(dimethylamino)-N,N-dimethylmethaniminium] and chloride ions in a 1:2 ratio. It has a role as a histological dye and a fluorochrome. It is an iminium salt and an organic chloride salt. It contains an alcian yellow cation.
86583484	6.568371 21.136333 4.5763025 -8.298506 8.291674 -25.187325 -3.3510456 17.234295 3.5705078 13.815613 16.118248 -16.9079 -0.716673 7.2391725 4.781321 -9.539408 6.678632 1.364194 -35.6276 13.369244 -21.137096 -18.503134 -18.372467 -20.794266 -16.427162 10.058144 4.039543 19.842802 -9.287075 -15.493016 0.43917048 -1.7031499 3.7034252 17.849436 20.73987 9.522272 1.601391 24.216742 -0.41437456 5.939604 -13.435712 -2.6956742 -5.080883 -8.652242 -22.892159 -0.45490524 6.031425 1.6294365 -2.0451932 12.479617 22.130257 1.0006098 13.960564 13.392106 19.654654 -8.030723 3.48617 -1.7113835 -7.7004757 -14.138702 3.5142643 -16.493183 11.869829 21.511925 -2.1942585 -0.95707464 4.728615 1.0223109 6.4158115 3.426975 0.13449046 6.35777 -22.20194 11.693961 -1.1198055 2.8531015 -17.388397 11.39959 5.627186 6.3541203 -10.747617 -10.088035 -0.5895669 11.827516 2.6341846 -2.5066626 13.772041 7.508439 20.506891 -12.74898 -3.223174 1.4343647 9.679745 3.2357302 -5.3166485 -1.1806204 15.051325 -2.7275412 8.662075 6.4672 12.108573 10.993619 -13.5376625 -1.6522473 -4.673238 0.26401442 2.782109 0.89104384 8.773162 25.31791 -19.12982 -1.1700613 -14.610071 -3.3419285 13.9062395 -3.3050833 -3.0140603 3.4512186 15.272861 16.927584 21.334204 0.70756936 -28.19482 -0.7680926 12.2776375 -26.493095 30.388304 18.207205 -2.7989204 22.768648 17.510336 -2.1041224 -19.018633 20.862576 29.129515 -0.6239255 10.00352 1.9005991 31.783632 15.896328 -4.4410033 -4.6282053 4.6888256 18.226706 31.300848 -28.177353 -9.446802 30.196016 -26.992075 5.111267 17.685871 0.27338505 -25.854975 5.531562 -10.449634 7.434629 22.22646 24.848831 29.556515 -12.13458 -17.783533 1.7157239 -24.935251 -12.478552 11.668877 -10.156973 32.167274 15.558116 -17.135956 0.81133944 8.6616335 15.171658 11.537809 -6.0228853 0.33937114 -6.521394 29.640066 11.064169 -7.686186 -9.339185 2.0649762 -2.1364734 -8.288308 -1.0512774 18.736254 3.804635 -2.5205307 -4.283163 4.8067265 2.0880787 16.206182 16.386417 1.9340153 -5.0919623 -5.2520766 8.126577 2.58593 -0.2389335 -0.32902473 -1.347437 -10.84759 -11.022348 13.632941 17.231424 3.3056073 -0.2709069 2.6264143 -3.3348033 11.363927 13.292166 2.4603808 4.269896 2.9211812 -0.60891926 1.5298566 11.744538 -9.26776 7.770067 16.029924 -3.041982 -5.2847743 -6.4396524 -10.212503 10.220157 -23.690681 -9.095139 -7.9160075 1.8046058 -1.3006386 1.1287001 -0.6447953 12.797359 -9.666917 -7.081888 -0.9394162 2.566609 22.28409 -3.2545595 -5.004504 -4.113447 5.3874636 -1.3270589 0.13439083 -5.810308 13.094866 -0.8497996 3.051422 -10.2634945 -5.397745 1.7177484 16.38579 7.122812 4.388133 1.6206248 -1.8427764 6.966649 6.5606995 -23.477417 -8.681794 -4.9369144 -2.719547 -11.584214 -4.9940805 -4.473615 8.837359 -4.137852 8.702606 -0.89325947 11.974274 -7.6274915 -2.5709023 3.9516237 13.512481 -1.4231776 21.405458 10.400009 -5.6807694 -14.933014 3.2550087 0.21287572 -0.6592894 -7.0936384 -9.074093 -0.5476722 15.73955 -8.208443 0.81024384 -6.7329335 11.6999445 -2.8717372 17.58272 -3.3197381 17.29289 -5.4468546 4.1217303 -20.457928 0.47113964 7.9351087 8.541885 9.602215	Tridecanoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tridecanoic acid. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a tridecanoic acid. It is a conjugate acid of a tridecanoyl-CoA(4-).
25017462	-3.3132904 8.108461 -10.450494 0.94063246 -2.87021 -10.657796 -8.003005 3.2608833 -1.1245161 5.147557 1.5689186 -9.886646 0.13059911 22.319862 3.19755 -0.74554217 10.98858 3.9473891 -18.129435 8.42057 -11.67262 -9.069331 -5.8127594 -8.323852 -3.6995642 1.487264 -2.8035617 16.392023 -3.8317833 -7.036891 -1.5319015 -4.6655645 6.9672766 8.888673 9.721582 4.021944 1.8176265 0.31257787 -7.805638 -1.8000128 -1.4772403 4.2557707 3.8760476 -8.607442 -4.128399 -9.261158 10.886306 -1.5706532 3.7848194 8.230959 8.821579 -5.1637874 8.2135515 4.922939 -1.6684052 0.73178244 -6.439355 -5.8658457 -7.74872 1.378904 -1.6695267 1.6039324 -3.28533 7.6088934 -3.0305862 0.04922098 2.2949889 10.393978 0.3878488 0.89807504 -0.8266701 5.4397693 -6.515415 -4.412194 3.2864885 -9.05671 -10.615958 16.797785 15.189408 13.951253 1.3330681 -6.9653177 5.268754 7.9001484 -1.4195755 -3.9634717 7.827398 -6.6906185 18.815807 -11.498809 -1.9328719 -6.749013 -0.6456364 1.3489347 -6.19863 10.268747 -2.0940163 3.1686773 -5.4299884 -2.3512964 -2.6579933 -13.948256 -15.512018 -2.740648 15.654922 3.4107153 1.0973833 -9.950155 -2.8178048 8.914232 -8.219006 -7.7860937 -8.590697 -5.75867 17.246881 -9.546633 7.822503 -1.1261 9.322883 12.330509 4.1133833 -0.73872656 -13.690804 -5.15961 17.964243 -18.239868 18.586763 7.115153 -1.8340151 13.547452 12.263471 -2.486682 -18.426683 7.281392 22.037529 7.286673 4.710641 -1.3688049 6.999267 17.014725 -5.1795764 -4.409203 -2.0196023 11.195372 15.654933 -3.6211116 -3.8499725 9.325887 -14.666789 0.77474034 9.149242 -6.3665667 -30.785091 2.6399522 -3.4400442 -7.1080923 15.297094 1.8046588 3.5926511 -15.639657 -5.980759 4.129298 -16.063211 -6.6191792 3.9144406 -6.749389 18.9628 10.788236 -7.9565525 -10.103551 -2.4173315 7.074953 11.758095 -2.7118926 1.2074509 -10.049361 3.5267568 9.139754 -5.4706388 7.6705055 8.02384 0.08270015 -10.162954 -7.339234 9.790063 -10.811892 -8.841157 8.887226 2.265457 0.22832294 13.878625 2.7944956 3.229398 -2.7349517 -7.9744935 1.4114879 5.95923 -3.2498949 -2.3838396 2.4257603 4.0237975 -17.890759 8.244672 9.74841 3.243015 6.0796757 1.4122559 -8.345251 5.9560924 4.474753 3.2224693 9.106251 4.213088 0.19100073 8.093711 5.6373897 2.0365832 1.4059812 -7.430728 -5.347012 7.380432 -20.943012 -8.435711 -3.6878157 -14.805119 -7.6694827 4.8769865 -8.393903 0.32795435 -7.991865 5.0094213 8.434169 9.762038 -1.7445381 -3.004356 -2.0617416 2.9200664 1.0677248 2.2780252 -4.6523094 0.25480533 -13.907514 -10.100214 1.9363908 -1.1683712 -5.9705305 6.6311088 1.8886224 -3.2457662 -1.7023501 11.271249 12.403916 1.3001823 3.832821 -7.325792 4.9212437 11.38251 -13.551534 1.3144076 -6.7820525 -6.8961344 -3.4217887 -16.71418 1.1881634 -18.838165 -1.5670775 -1.6776075 0.34629154 5.8903694 9.044451 4.7909064 -8.386095 -1.4393853 15.402899 13.894753 -10.546202 5.405619 6.6553845 -4.7787204 -8.391493 -22.233507 -11.924552 -11.2511835 12.334732 7.6995087 -13.482557 -3.3565433 -1.0421515 16.369555 2.2143607 -3.024448 -4.515819 20.263678 -5.888043 -0.2521565 -12.723476 6.3634105 -3.6281106 -1.5366124 7.5722084	Jaspamide J is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as an actin polymerisation inhibitor, an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.
46174033	-1.1090559 12.834402 0.5782343 -3.7052383 2.715722 -25.380589 -0.80302006 4.162137 7.798784 6.7226014 0.26055786 -11.520537 -10.140972 3.2932694 1.3714654 -4.2696567 4.9118576 -8.6663 -32.60055 16.216223 -12.177652 -21.74044 -14.543778 -11.429659 -11.995793 8.798704 4.625763 8.112809 -1.7965863 -10.540888 2.1736908 -3.7703187 4.9931135 16.277195 21.467958 1.6334723 -8.530959 15.398995 0.44534355 6.468769 -15.205146 2.63752 -2.2308686 1.9637378 -11.300475 0.5673341 -3.177553 8.9776 -5.3434 25.398737 9.560836 -2.3216987 10.735697 3.4805465 18.17047 0.25434232 -1.6695589 10.511218 -4.683854 -6.4374547 2.5889504 -10.206044 7.655703 12.130569 -9.62741 1.5822248 7.3472695 7.2751436 -2.6602755 -5.4480243 2.0126557 10.667009 -16.344807 4.5018544 -2.2009635 -7.660508 -18.937613 12.979602 1.6987036 8.131776 -17.004326 -11.647736 -6.410888 8.28154 8.781541 -6.7625113 8.806732 5.7125034 14.855119 -5.0839214 -1.5613399 0.4412233 -2.8809488 7.6288967 -3.9081326 -3.8045878 8.01235 -0.33295292 -1.9177128 -1.5577426 14.445197 2.1452951 -16.622314 -2.5755649 11.302344 2.0535107 -2.3233852 1.4110752 -0.052883588 9.330586 -11.755687 3.6278465 -0.043883942 -0.105933994 18.227217 -12.784393 -1.2141631 8.471448 12.118967 13.351794 11.329264 2.8069663 -19.316889 -3.7831283 7.1919556 -23.570219 23.85779 13.381886 -15.261663 9.568437 9.272861 3.6402674 -14.875346 20.964916 27.969667 1.8461678 4.007091 -3.5014796 23.000975 12.4558935 -7.2797594 -1.2035553 5.343985 9.023383 27.813322 -12.609673 -11.413628 23.483479 -18.078379 4.4721065 12.564323 4.572265 -10.1234455 5.067719 -2.3320143 8.080008 27.998407 13.982688 22.805155 -6.9104195 -24.579447 -0.48473838 -12.179344 -3.5889132 7.4925556 -7.885025 36.32459 10.47414 -13.769605 -1.3801957 5.541387 13.667411 10.111853 -3.6151106 -2.33051 -0.8930345 20.229929 16.872158 -9.995761 -10.927292 -7.5641356 0.5560817 -14.275796 0.25927794 8.361647 0.062194407 3.7077 -11.902774 8.360744 2.2509444 11.40761 10.8524885 2.8849108 3.3943708 -2.900109 10.027167 2.1157365 4.1730027 3.0919433 0.18371403 -3.5482504 -5.008715 8.895882 15.232029 6.804461 -3.038803 -0.7864782 3.2007997 2.6050613 11.305493 4.0405793 -0.93349564 -7.329009 -4.995096 -3.0010169 11.350742 -6.5547915 -1.2428712 6.8524485 -6.8745694 -2.7027261 0.18018718 -2.5505364 13.5354395 -12.863182 -11.440309 -15.662635 2.9532635 0.154438 9.0901165 -0.7344778 5.259074 -1.9960797 0.04079877 -0.49805427 4.661533 16.447166 -0.88015866 -12.26524 -6.437384 -2.507944 -1.9820591 -0.060613953 -0.91843796 9.554021 -1.0382895 0.09187665 -9.407966 -4.4890094 -0.9502945 9.242668 4.2153645 -7.6431727 10.526338 4.183823 9.932962 5.555047 -21.745808 -3.8898776 3.9333153 -6.8934965 -10.400657 0.8076998 -3.1794975 5.821686 -4.847603 12.510118 8.386534 15.284605 -4.155091 -1.9664619 1.9744638 3.3348396 0.87672734 20.736795 12.9607935 -2.9824278 -9.753546 5.9450183 5.299943 -1.5200365 -7.01631 3.4702685 0.89764893 14.761562 -12.131742 -5.962675 -2.084741 14.042857 1.554536 11.392594 -10.805447 21.720638 -2.6133804 3.1310954 -21.66725 1.0786555 -2.9484065 10.28532 6.3619213	Gamma-L-glutamylbutirosin B is a butirosin that is butirosin B in which a gamma-L-glutamyl is attached to the amino group of the (S)-4-amino-2-hydroxybutyrate side-chain. It has a role as an antimicrobial agent. It derives from a neamine. It is a conjugate base of a gamma-L-glutamylbutirosin B(3+).
116545	-2.153161 4.28971 -3.0948083 -4.22614 2.5494614 -5.5420322 -6.030863 2.625016 -3.158644 -0.9352157 5.149539 -5.177174 0.50119615 4.5392036 4.047729 -0.8230995 3.7704701 0.1205872 -10.337634 4.8838534 -5.522903 -5.5811415 1.2527134 -6.838694 1.8792993 0.38809007 -0.2227977 5.685378 -0.9251823 -4.533736 -2.4459357 -3.0855434 6.182474 5.2298965 -1.2759411 6.9238143 2.3644004 3.3723736 0.5497951 0.9274616 -5.010995 -0.30699548 2.3646111 -5.804154 -2.0493255 -1.8220658 7.0369034 -4.8188076 -1.3448 5.266675 5.361807 1.6358299 6.285912 4.4669056 0.23798892 2.6560814 -3.8037946 -2.8395817 -5.076953 -1.2887187 0.5942416 0.11056912 1.3959888 2.8273728 -2.1144116 2.001168 0.70893914 2.6860664 -2.408988 3.5329626 2.7521288 4.6742797 -1.6553371 -0.68854654 -2.5218143 -1.3546028 -2.0410829 5.1899166 7.8622684 7.2612786 2.1863184 -4.2434864 -0.37028614 0.31898493 -0.55025077 -1.8515791 -0.6299911 -0.078386664 7.633398 -0.8101137 -1.0567757 -4.5470204 -0.30095458 2.9621081 1.0756811 2.6582308 -1.210535 1.3974962 -7.516693 0.6391742 0.97176415 -3.8924217 -7.473343 -3.212543 2.687298 0.14810838 -0.42775917 -3.102094 1.7180164 1.1987541 -3.2912524 -4.4696684 -3.5153542 -2.6876361 3.275644 -4.610849 4.2644367 2.3469305 -1.1815319 5.9755144 2.9757845 -4.0252647 -4.7783246 -2.067773 6.597345 -4.536407 4.389325 3.8692443 -0.852928 1.2510041 4.75197 -0.7707392 -7.704994 4.08962 7.304354 3.6834862 -2.3421538 -4.20168 4.815786 4.7677293 -1.2026441 -1.110245 -0.82727826 2.3120353 7.950724 -9.628532 -3.341239 2.615869 -7.3557224 0.8799617 7.9492774 -4.0553284 -10.060751 1.6590284 -0.6150232 0.16367266 6.822953 -0.32086387 -0.54417765 -6.5863605 -2.346838 -1.6506231 -5.183975 -3.1154866 4.419119 -4.353753 11.097382 3.8853903 -3.6428943 -3.0532029 -1.8095312 -0.29643217 8.307665 -2.6335142 3.7672122 -3.8699362 4.240424 -1.504418 -5.0856066 0.12275585 7.067861 -0.0313251 -4.9916115 -1.4381298 5.9085875 1.6966394 -7.111021 3.1149478 -2.0870082 0.67707586 8.412168 -0.37874234 -0.22288047 -1.7075578 -6.032899 -2.0681434 3.0400891 -2.1786559 -1.1397091 -2.9931772 1.1022043 -9.248277 3.2652812 2.0697649 -1.4287364 0.18966238 -0.8103134 -1.5120779 5.113953 1.8229119 -3.289728 8.760209 2.7495325 0.50026745 5.702072 -0.26343957 -4.5358844 0.16250274 -1.1609398 -2.1456594 3.4196372 -6.0215025 -6.721469 -0.5805583 -5.2745256 0.48315978 5.667868 -5.2910323 1.4953765 -3.8012779 2.9997928 8.104273 2.0882375 -1.9262679 -2.5404232 0.88277626 0.25386778 1.0979367 -0.790306 1.7491285 0.8901187 -5.3016973 -3.016482 2.4576564 -0.9485383 -2.6649623 4.550404 0.11462723 -4.9318795 1.3979424 2.0809872 5.6328845 2.8701115 -1.8412013 -5.614157 -2.3764207 5.843619 -2.6341872 1.4617246 -6.65669 -0.4032734 -3.444642 -3.720472 4.397401 -7.181638 -1.497557 -0.6130499 1.2829878 1.1344744 3.218495 2.3751998 -2.1195796 2.7909844 9.439702 9.50789 -5.4244933 1.538774 5.605754 -1.7085826 -0.0686965 -8.677196 -5.8945875 -3.443129 5.355936 3.8037379 -1.3639622 4.6128607 -0.97652423 4.703901 -2.7697566 3.6309793 1.2985753 4.5595365 -4.0859637 3.1630182 -2.9852808 2.7364235 2.550343 0.9989446 3.2019384	4'-hydroxydiclofenac is a monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a monocarboxylic acid, a dichlorobenzene, a secondary amino compound and a member of phenols. It derives from a diclofenac.
25244103	3.2964623 4.223299 1.9222898 -5.7824373 -0.5475192 -3.721588 -3.6761959 3.4041562 -6.479779 5.014667 7.3629255 -5.606889 2.8479517 -1.2552626 -0.7418344 -4.242588 1.5061991 4.9244037 -7.6515646 0.040302258 -3.0015266 -2.3494287 0.026351735 -9.773769 -2.7689335 5.87212 1.4408256 8.578876 -4.3969803 -5.4538107 -0.59630734 -5.456454 -1.5043293 4.725145 8.321949 5.2934103 -2.0656374 10.117982 -1.1197551 6.696073 -0.23463808 -8.328183 -0.44521737 -1.4804285 -7.771723 2.1367965 -1.1958269 1.7378919 -1.8456225 3.690949 6.7467785 3.789953 6.2879086 5.7766113 2.862863 -5.4883566 0.53852844 -1.1784847 0.3894098 -2.9763067 -0.13783795 -8.225681 -0.6445469 10.106398 4.2747064 0.7989577 0.53440076 -1.3750385 4.112733 -5.5107875 2.166529 -1.5603143 -4.2444086 2.2987614 -2.1940339 1.4752396 -1.4502524 5.355871 2.3256276 1.1017091 -4.334506 -1.2119217 1.1271626 7.1837845 1.5119486 -0.30642095 0.14041327 1.8546932 8.270619 -5.8410583 1.7176743 5.12602 5.7908583 -1.784322 -1.2273593 -0.7968818 0.552709 0.35933837 3.3213844 4.527697 3.9284956 2.1994526 -4.4957037 -1.0313941 -7.7722735 5.0324736 0.73941016 0.13743848 4.028336 6.653786 -4.086269 3.349431 -8.579333 -2.7061412 -0.1429348 0.7300199 -2.8997383 4.1026764 5.4892483 7.882281 11.511251 1.160544 -0.7436013 -0.19498329 4.819315 -13.964577 6.1813555 10.019304 -1.2892871 6.888576 9.347918 -6.980639 -3.5527453 2.383464 5.9014306 -2.6557562 3.7943316 0.8720205 11.055795 1.6026723 -4.1087055 0.89619756 1.3178738 4.5291567 8.006763 -12.837738 -3.5293603 8.425024 -6.548588 0.26536825 0.16606686 -0.8032376 -7.749952 1.693366 -3.0123477 1.9770603 2.7621255 7.5038757 11.930772 -1.4722213 -9.834246 4.0578885 -2.8099241 -5.777266 7.2135754 -0.19563374 2.5254574 8.500245 -3.9748967 6.014301 2.0813167 6.4388103 -0.8693061 2.3880649 -0.9664805 0.54965055 10.095778 3.2450035 -7.358931 -8.039487 1.6674013 2.0311103 -3.5506117 0.93919647 6.2064815 2.6715662 -3.099117 0.028394803 3.864455 7.21929 1.9818072 10.717298 -1.3212861 -0.8744259 -0.23754232 3.1598637 3.2279243 5.0136476 4.6565046 1.4445323 -3.9061148 0.44660655 2.7024252 2.1169384 1.5330719 -5.6812334 0.9849821 -1.4193269 1.5615579 -0.31277734 -4.307776 0.88077796 5.089962 -8.337153 2.8242297 -3.371493 -3.2148638 -4.658868 6.097034 -2.9964607 -2.9926882 6.8166027 -5.2727814 4.1072736 -14.861566 2.9167871 -4.619506 -0.8618455 -5.2539973 4.7380347 1.8141003 1.3545693 -3.0719464 -4.237357 1.941893 0.44470897 9.514183 -1.8740547 -4.4820747 -1.7916796 -1.0450097 -1.8234457 1.8451453 -2.0270517 1.4601631 3.113429 0.6275558 0.009576082 -3.8105574 8.446087 6.841599 -0.120669216 -1.425963 2.06729 2.4065433 -3.4393673 7.403651 -4.505957 -6.4724936 -5.091128 3.238785 -4.712925 -1.9723063 -3.4637816 3.1193106 1.6038437 2.6182764 -4.8616943 7.1981735 -2.4862814 -4.823173 -2.389387 2.1039062 3.2500458 -1.0339947 9.619905 -1.1080369 -0.78801274 5.418318 -4.382704 -5.7949023 2.3258584 -3.2481322 -1.3649387 6.9767613 5.167213 1.6606739 -2.9951937 5.5907555 5.7608256 6.9679747 2.5046384 4.513592 -0.6425752 3.1692705 -3.560852 3.5791342 0.7051194 2.6903749 3.0711434	(6Z,9Z)-octadecadienoate is an octadecadienoate obtained by deprotonation of the carboxy group of (6Z,9Z)-octadecadienoic acid; major species at pH 7.3. It is a conjugate base of a (6Z,9Z)-octadecadienoic acid.
71581259	10.323044 27.197683 6.4293556 -15.106757 8.117947 -29.632444 -8.62033 20.15552 -6.0525017 20.6325 27.448948 -23.749434 3.6888766 6.899867 5.7548027 -12.915701 9.465901 9.7288265 -46.14699 13.755812 -22.2212 -19.153488 -17.23195 -32.766933 -20.984352 18.006176 5.390067 31.721962 -14.959553 -20.151926 1.303285 -7.2121825 0.47520742 21.829401 33.61547 17.188368 -0.94853795 36.68156 -2.0336618 12.251156 -11.428595 -15.185323 -7.28111 -9.927367 -32.273685 1.8218584 4.4082384 4.0951076 -4.954147 17.367489 30.782133 7.2855687 22.09715 19.513046 22.98953 -16.538132 1.9851965 -1.1190825 -6.0934186 -18.433493 2.9493234 -27.587383 10.04772 35.363766 3.7730818 -0.07087096 4.871314 0.36182874 11.10774 -6.3916755 3.2007394 2.4310262 -25.634459 15.89542 -2.3262239 6.677456 -18.918547 20.289627 9.841654 8.283982 -16.463036 -9.131834 2.5831509 22.878195 4.7579737 -2.7434232 13.794452 7.657154 32.81997 -22.17795 -0.16905026 6.5450487 19.419294 -0.7053822 -6.917893 -3.69564 14.2157955 -2.0814583 12.360688 13.819831 17.286484 14.512158 -19.167053 -2.2351668 -14.288308 7.456569 3.6057684 2.8616283 15.2438 34.01237 -24.178984 3.6564963 -25.910402 -7.7276673 13.314731 -1.9147165 -10.404553 10.592216 22.877111 28.070822 37.116806 2.9072883 -27.073307 0.32497764 21.35233 -47.10088 38.79952 32.32107 -6.5876293 33.28126 29.277382 -12.331323 -22.31711 23.256212 37.155727 -6.041134 15.193306 2.7332566 43.60769 18.112335 -9.411034 -3.6516182 8.265745 22.8165 41.112473 -44.86065 -14.530988 42.014187 -36.380047 3.7758167 18.128664 -1.7982206 -34.668976 8.26283 -15.040868 10.810964 22.910439 34.80685 45.33789 -14.1454735 -28.280296 7.4627495 -27.616138 -18.662838 22.320011 -7.187078 33.81676 27.458 -20.134626 8.141947 9.865386 22.65768 9.893433 -3.2499514 -0.3706566 -4.7365155 42.635777 13.307206 -18.340984 -17.515007 2.2328043 1.0879322 -12.237461 -1.37541 26.895674 7.6360826 -5.7643404 -6.101687 10.716167 11.049619 17.514973 28.807978 0.7399358 -6.748678 -3.0855803 13.81205 6.886776 5.617521 7.0262375 1.943608 -13.4290695 -9.46879 16.58478 16.685656 7.6021304 -8.514664 3.3147364 -7.6809177 13.223174 10.046403 -2.8130026 6.3568425 11.24718 -12.217303 4.323851 7.1533422 -10.1579895 1.8572752 23.84567 -8.555508 -9.907123 3.7002478 -16.528948 13.760779 -43.021633 -3.688062 -16.416332 -0.8947689 -7.1923776 9.147085 3.0789366 14.56738 -12.206807 -12.175847 0.96450806 2.5820127 34.239697 -5.2739873 -12.581793 -8.122507 2.3516903 -4.5861583 2.852459 -8.696722 13.293861 5.9543686 2.1720862 -11.194204 -9.901038 15.867683 24.917494 7.2305393 3.32249 4.203016 2.2385323 1.2809929 15.982144 -29.098606 -18.938593 -10.999519 0.9751081 -16.908924 -8.05603 -9.162728 12.671866 -3.1602495 14.337055 -7.318761 21.202723 -10.3596735 -9.563385 0.74226415 12.5926285 0.9811106 18.30367 25.590967 -8.063667 -15.03668 13.050211 -6.1007395 -8.0442295 -2.6465838 -13.981351 -0.48977187 24.00771 0.62482953 2.4975162 -10.58187 19.004442 6.2274766 22.648026 -0.98219734 21.946146 -5.018 9.484054 -22.141691 5.919741 8.462549 9.987422 12.155579	(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA(4-).
791	-0.026751585 1.550026 -0.94627833 -1.9630578 -2.0212736 -3.5359058 -1.1950111 -0.01871626 -2.3789861 0.37345546 2.1495242 -4.931325 0.66667324 0.19541647 -1.2926834 -0.9729403 -0.9565654 -1.1616199 -4.2685986 2.0385664 -3.0739675 -2.5218854 -0.33803606 -2.4731264 -1.6878757 0.73076576 0.052101195 2.1336577 -1.0949521 -2.1660619 0.72688913 -2.138052 -0.8239365 3.0120869 2.5901654 1.393014 -1.7555025 1.6579996 0.3105682 2.7428427 -1.1194811 -0.18246655 -1.3434644 -1.587757 -2.8728652 -0.5756642 -0.3824409 0.80337507 -0.7031757 3.0394967 2.1994188 1.0366101 -0.5621365 1.8013874 0.98936 0.45282775 1.0282322 0.46135175 -0.7019407 -2.1227431 -1.178618 -3.5518441 2.3772624 4.6777024 -1.3593588 1.328783 2.7714617 1.8368056 -0.57802665 0.43647048 -0.045683295 2.1777854 -3.1076577 -1.3991487 -0.8620087 -0.5680665 -1.4766037 1.5035839 0.16647393 2.5768301 -2.0291154 0.024006736 -0.8459083 3.2440224 1.6603577 -2.277749 -0.110687345 0.5960984 3.6995797 -0.39736107 -0.43648708 -0.48573387 -0.9191764 0.9020263 -0.46832183 2.8790736 -0.015118912 1.2232215 -1.6130753 0.19470829 1.649301 -0.14092924 -1.1288645 -1.0074272 -0.46020842 -1.0477993 -1.0352852 0.99142164 -1.5499843 0.9895327 -0.66354734 -2.666268 -3.1277192 -0.23604444 0.5543475 -0.25498307 1.2944832 2.7270315 1.6410342 2.2700424 0.7235259 0.45711625 -2.1831052 0.32719374 0.72585094 -1.7429422 3.4635787 3.5893538 -0.51772153 -0.5502811 4.0587583 0.14424644 -2.6569 1.80748 2.4452264 -0.4990483 -0.58952427 0.8590542 4.984796 -0.6566491 -1.2708857 -0.50235385 -1.1630645 1.3175523 3.4693692 -4.3705006 -1.3170226 1.5278624 -0.88342154 0.5577616 -0.7314656 -0.70724237 -3.901743 1.4048259 0.6795802 0.06136729 2.4188507 2.0494907 2.0970669 -1.2370305 -2.206631 0.23530406 -0.6902809 -2.7419498 0.44331712 -1.6735848 4.0505247 2.1904387 -1.5554035 -0.2243917 -1.0102172 3.3516858 0.547075 1.2067751 -1.5281526 -0.9455042 4.6077366 3.4471302 -3.336369 -4.9408336 1.5322808 -0.78463817 -2.625612 0.69717723 3.214352 1.0595658 -1.5594176 0.4641656 2.1134477 2.4990952 2.095841 2.6369116 0.87490547 -2.0297663 0.41331404 -0.20653875 1.8168496 1.2332999 0.49697372 -0.99028003 -1.0837587 0.15018055 1.1975031 1.5790255 -0.35582125 -0.71867585 1.5448052 0.21387222 1.8205097 1.1187441 1.008773 -0.56588984 0.34521896 0.63119024 1.3053454 1.423204 -1.987394 -0.33563763 1.7852598 -0.076188445 -1.0723093 -0.08443637 -1.9366429 1.7411684 -5.204611 0.6596478 -2.0821707 0.97665703 -2.4827747 2.1428936 0.9469913 2.4499536 -1.973894 -1.8169742 2.1017735 0.7371005 1.7861978 -0.54441386 -0.8184543 -0.8324138 -1.0833441 1.2047256 1.5670041 0.20326841 0.45822668 -1.3649142 -0.949679 -1.347205 -2.2014737 -0.3247518 1.9846872 0.88707495 -1.1988997 1.2524332 -0.53352654 0.0497343 1.0338764 -0.53035015 0.26886606 0.8285055 0.2437345 -1.2315456 -0.75517327 -0.118603334 1.2765055 1.1294379 2.0379581 0.25282764 2.144505 -1.2046548 -0.18353203 -1.5454402 0.04972413 0.20664276 2.2760007 -0.29979953 0.19194196 -0.14431812 0.35940424 -1.3389714 -1.8756907 -0.024669886 0.24396272 1.8918619 3.139791 -0.02814741 0.32111713 0.5244225 1.0002066 -0.28115007 3.943268 -0.905511 1.9952254 -3.3143215 -1.6172199 -3.590081 -0.89013064 -0.016750764 0.46270016 1.4661597	2-amino-3-methylpentanoic acid is a branched chain amino acid that consists of 3-methylpentanoic acid bearing an amino substituent at position 2. It is an alpha-amino acid and a branched-chain amino acid.
24778642	6.893735 10.186183 4.825822 -14.038809 8.513149 -11.607363 -5.1216984 13.003657 -9.784933 6.982318 14.601516 -17.255512 3.193756 -3.4500945 -3.314349 -10.381505 -4.6696296 12.173786 -22.717722 -0.72440493 -11.813079 -9.639008 -0.19934076 -25.191366 -8.407312 16.684612 -1.069852 19.585201 -13.32821 -13.76623 1.3415064 -11.466462 -3.408797 11.516568 15.413566 12.939634 -10.666349 33.23724 -3.8589592 14.689115 -7.6834974 -17.512743 -3.7298696 -7.577325 -23.59057 0.24407326 -2.156558 5.261468 -1.0346159 10.578348 18.243801 5.455854 13.903309 9.361323 13.790289 -17.284466 3.4880972 -4.25452 -1.9579883 -8.158625 -3.4076266 -23.508165 4.155626 26.286863 12.197352 2.9688234 -0.55309063 -4.4770665 10.270776 -5.0401473 -1.7747076 -1.9934603 -11.610015 14.681424 -3.3762743 2.6233208 -7.1296024 12.431698 2.9640102 6.0537133 -13.881071 -3.926356 -0.42681915 13.122786 3.6235642 -0.36738062 11.012195 9.301317 27.036901 -11.916654 3.1230247 13.771539 13.81112 -3.5505807 -1.5861977 -0.6941258 8.809441 -1.6638674 14.179332 16.688677 13.091537 11.056365 -9.011525 -0.9632784 -23.36789 9.529813 5.00541 -2.1419833 9.251192 23.43449 -12.071074 10.263161 -19.511074 -2.811325 7.012136 4.537943 -3.6605844 6.9526715 12.982596 18.16917 26.800482 6.2689238 -18.248833 -0.96268517 8.64155 -37.74687 19.84044 26.107403 5.031194 16.853622 24.44752 -15.891096 -10.001587 10.532809 16.02257 -2.082096 11.882917 7.199188 30.325043 0.5258923 -15.1477585 3.3018794 -0.2762565 9.629835 27.102343 -32.44931 -8.06541 26.705946 -18.807522 3.3978581 9.866506 1.1929519 -18.065605 4.6696544 -12.848254 10.761664 12.777742 25.12349 34.13835 -2.1468756 -21.070305 7.2682962 -15.5451765 -16.786654 18.45839 0.26795477 13.434223 22.19234 -11.744407 17.271301 14.175469 22.324467 -2.3754954 3.1852267 -5.412324 -2.6383245 34.399185 10.87428 -24.901405 -28.440441 3.2112494 4.317654 -11.320339 -1.8054965 15.657668 9.893864 -6.7244887 3.7438812 10.033455 18.267506 8.364496 30.635054 -5.339651 -2.3012307 -2.015056 0.80866367 1.8720384 15.727811 9.058716 4.0249267 -18.365088 -3.7339602 7.6812773 8.152289 6.858959 -13.478582 2.1328623 0.7526198 1.7511308 4.7822986 -11.100898 -3.7809408 9.470587 -18.808023 -2.7874882 0.21349883 -14.2561245 -0.3199415 22.977806 -6.5626388 -7.8435345 12.540127 -12.643783 8.859787 -38.557114 1.4475665 -11.756565 0.18890703 -11.808088 14.587862 3.4827452 7.591915 -12.766877 -12.849554 3.9550195 2.255171 26.872046 -0.15841018 -11.109535 2.4656143 -1.2398105 -4.943234 8.43062 -7.76994 8.724109 6.237164 5.4217715 -4.2446094 -6.317603 15.226622 10.4312105 0.5194764 -0.7661173 2.035893 2.940462 -4.4406686 11.408889 -17.373247 -14.152953 -10.261241 5.8166428 -12.574639 -0.18747294 -12.084846 17.674044 -1.4282092 0.3087805 -14.763673 15.992099 -7.6400075 -12.346246 -6.555175 7.456263 4.6090965 5.5039835 25.353153 -8.882585 -13.555756 15.428866 -9.197054 -7.5872326 -5.642261 -9.64243 -4.9663243 18.424095 8.072104 6.667959 -4.477627 12.021502 9.167537 20.422422 7.3182063 13.727274 -2.674636 11.545476 -17.277315 7.1205487 2.6588132 10.117095 13.373319	1-tetradecanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and tetracosanoyl respectively. It is a phosphatidylcholine 38:0 and a tetradecanoate ester. It derives from a tetracosanoic acid.
641676	-4.2276115 9.309879 -3.9976306 -6.290351 5.6156006 -22.842476 -12.782847 5.7333717 -9.4826355 6.1423254 18.727283 -20.42394 5.4571366 23.511284 18.265423 1.5453012 9.428712 1.0706965 -24.329086 12.043293 -8.882435 -13.234694 1.4285694 -18.021534 3.8077607 3.9026022 1.447971 20.14537 -5.0626125 -4.5407796 0.8569228 -6.461307 10.1995535 9.693522 0.0617999 5.3114066 6.084691 4.3374133 -0.8750542 -6.088295 -8.481042 5.0470076 2.8067656 -14.3428955 5.9452972 -10.324266 18.596756 -10.087714 3.1096232 15.303864 14.956549 0.0053135008 6.374632 5.237633 -2.9041755 5.023665 -19.04406 -7.399653 -4.9839973 -1.747606 -9.645953 -2.4350996 -6.248635 3.8628187 1.4334109 -4.6607947 2.12331 3.0047228 -3.9476619 4.619206 7.532966 2.5906477 -0.12870964 3.954745 -4.746437 -11.807758 -18.851368 24.64566 20.203402 13.495907 8.658348 -8.110886 0.7894003 -2.8271286 0.15413213 -5.101363 -0.8019031 -10.055655 23.53526 -9.074109 -0.48492622 -18.10806 -2.6086926 -0.43810707 1.0999085 -0.3376953 4.2650647 2.7572293 -16.882597 -0.65821934 2.078439 -17.615915 -18.359148 -2.870458 15.326097 5.571822 -2.6074808 -12.109975 7.7748423 -2.4452095 -9.746735 -6.364125 -5.296332 -5.5272794 19.315027 -12.8067255 6.2658553 -2.7667458 5.201934 17.014185 8.783394 -0.7603395 -10.74435 -6.3600354 23.319492 -19.917084 10.609757 17.014673 -7.8939366 4.086851 4.8965225 2.170142 -18.710634 -3.8853643 22.4006 15.08328 -4.2237535 -11.502957 6.883678 16.129734 -6.073327 -0.8024804 -0.1894684 10.312922 25.491577 -18.388826 -3.0036647 0.30808774 -18.602343 4.3115196 21.748846 -9.23347 -33.166817 6.184902 -6.939625 5.737545 13.760948 -0.8145228 -1.495392 -22.06051 -6.1615663 -0.6649998 -1.287138 -7.936971 18.226633 -2.9758239 25.571325 10.173087 -6.7962356 -16.302252 -4.7279453 3.49248 18.160427 -4.6145577 5.108643 -6.25362 8.422187 0.80679965 -10.505271 11.090316 10.597325 -2.2160387 -23.966854 -10.329647 9.995587 -3.9615467 -13.488535 0.1311905 -2.9266405 4.1597657 13.047883 -5.6077337 1.201782 2.5055842 -16.006914 -2.0182579 13.710075 -5.7123413 -2.226983 -2.2158785 9.85457 -22.33284 6.1539464 7.0285406 1.2012619 -4.576108 -4.5411882 -7.8809285 13.908633 5.7613664 -1.5997816 15.360327 3.5969512 -6.669293 9.505466 4.783936 -1.0941832 6.5611434 -2.8929744 -11.546499 7.592922 -23.471588 -17.15587 -5.896079 -14.544073 -4.0907707 11.717374 -6.537408 0.05050695 -8.840638 13.022987 24.1639 9.724891 -4.575096 -10.712578 -1.1500874 -9.258187 4.067867 -0.12202212 -9.504582 -0.34122396 -13.621925 -10.672537 2.155928 2.9158018 -4.3326354 3.3711386 -1.7478315 -7.4372463 3.0423205 4.9720564 22.041916 3.4220896 5.325556 -8.933106 -0.95760185 9.57711 -13.153904 -3.2167969 -13.2875805 -2.8359609 -12.812844 -13.577518 6.519983 -23.512745 -0.81099087 -0.49736688 1.9079902 0.99897075 12.474714 4.7031107 -9.18726 -1.2996831 23.538128 21.506905 -7.299151 10.826009 16.557375 5.2134132 0.51307464 -22.613884 -16.209682 -10.856501 18.28015 14.792555 -12.738652 7.246633 -2.877255 18.263687 4.8224754 -1.5933183 1.5487821 16.78692 -1.75811 5.554 -13.619237 9.825475 -10.243958 4.288217 10.41571	Trans-diptoindonesin B is a benzofuran-derived stilbenoid that is a homotrimer obtained by cyclotrimerisation of resveratrol. It is isolated from Dryobalanops oblongifolia. It has a role as a plant metabolite. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol.
7108	0.04965669 6.7781253 -2.5271013 -0.18378004 1.6618024 -4.6240435 -6.9719176 -0.030060701 -4.4537005 1.6970353 3.1880343 -2.1595695 1.7219741 4.901299 3.3828177 -0.21549436 1.7029488 2.7934647 -3.58751 2.6124325 -1.9893353 0.9331116 2.1203094 -3.7541811 0.18824852 -1.1533955 -1.9898235 3.322312 -1.1922488 -3.9743705 -2.440818 -0.9590398 2.0373917 2.1101894 -1.1872743 2.9079773 2.1367807 1.5346 -1.9451864 0.014168296 -1.9090831 1.3331383 3.9918194 -2.4371567 -1.4563782 -1.8273349 5.373546 -2.2954693 -0.43190834 -1.6357517 4.2964373 0.16479376 2.6828437 0.6724109 -4.0398927 -0.99390525 -2.0404098 -4.05014 -3.5233684 -0.10544035 -0.123278625 0.9477906 -1.2105815 1.8642933 -0.37145042 0.68992674 -2.5951498 0.6316385 -2.152968 0.16628204 -0.42552555 3.5216753 -0.96450853 -0.81547266 -0.4012533 -2.1579046 -3.0199387 4.5909944 5.338366 5.613929 5.5839076 -2.3682275 1.6719737 1.7676344 -3.1503296 -0.35907018 1.7718254 -2.2062492 4.6477866 -0.8237247 -1.1156464 -5.255113 -0.197191 1.6330647 -0.15311909 2.537941 -1.835503 0.12070006 -5.8863087 -0.26972005 -2.8447828 -3.864226 -2.686058 -1.5544146 2.8397038 1.1564062 1.1221628 -4.283329 1.0887899 1.7810614 -0.60592806 -4.6483254 -4.7201147 -3.0493295 4.39899 -1.8357183 2.8922877 0.72322375 -1.4770778 3.8071985 1.7734804 -2.3851268 -4.606704 -0.7586667 8.2062435 -5.8134813 3.6200252 2.1735415 2.868854 1.4876534 3.0183387 -2.1194458 -5.3576274 0.62492085 3.4904916 2.5327926 -2.3610668 -5.3941703 -2.561836 2.7884195 -1.9988197 0.76952505 1.509423 1.6616344 8.090913 -2.0889003 -1.1549648 1.7523013 -3.502695 2.191007 7.3692856 -5.0299554 -8.336153 1.1469688 -1.7215555 -1.6729293 1.081189 -0.9364987 0.6124481 -6.1976104 1.9602742 -0.4687107 -5.2349877 -0.8790439 2.5724463 -0.5742078 7.2025666 3.3578582 -1.5724945 -3.1331792 -1.7848215 -1.3629007 4.985451 -0.7969142 4.499054 -3.2927997 3.0424807 -0.22266456 -4.7516274 1.9418691 5.725112 -0.6240183 -3.7361326 -3.3923006 3.1246653 -1.2302328 -7.120902 3.8218184 -2.0771472 -0.9980486 7.7679167 -1.497859 -0.5822339 -2.5577757 -4.3709702 -1.4623737 3.8262887 -0.8209793 -1.3753278 -0.21322429 2.2712798 -8.109099 1.543659 0.7875354 2.2822406 0.77367514 0.8569033 -3.770791 4.2680492 1.4154879 0.04930432 6.6152163 2.813635 1.7085905 5.047734 0.57018805 -1.7048169 1.890123 -1.5367835 -3.5234637 4.503762 -7.8424377 -3.5111632 -5.4603767 -6.5236506 -1.1347843 4.862076 -3.3838565 2.2159743 -2.909505 3.5330887 7.8479776 3.3561947 -1.121439 -2.0264041 -0.349483 -3.2059026 0.8508127 0.38480565 -0.6849321 1.3259262 -5.2043667 -2.9945045 0.96409106 -2.5686162 -1.9376692 2.8265598 0.7697288 -3.2093887 3.42979 2.102721 6.838025 2.33033 -2.5080087 -3.330517 0.091925316 3.1501083 -2.0172713 -0.46339288 -6.3621774 -0.09234592 -1.4898723 -5.824046 1.455086 -5.3533072 -2.37129 -1.9325614 0.75614643 1.017284 4.0278225 1.7140548 -1.4583277 0.9804971 7.0831804 6.5116897 -3.9510381 2.7482347 5.1942887 -1.4109802 -2.3119845 -5.803223 -5.614297 -4.5466294 5.708535 2.282475 -1.2530059 3.9139268 -0.024846427 2.6479998 -1.2061578 0.6055573 2.3416047 4.550896 -1.616704 3.2151976 -1.4919672 1.9145113 1.1260186 0.4802549 1.8656129	10H-phenothiazine is the 10H-tautomer of phenothiazine. It has a role as a plant metabolite. It is a tautomer of a 4aH-phenothiazine, a 1H-phenothiazine and a 3H-phenothiazine.
129626649	6.7405186 12.787429 1.6937814 -7.0565524 -4.7067204 -8.085079 -8.895456 2.1769753 -12.482678 9.240572 14.843187 -6.6231375 5.817482 5.353155 3.4899971 -5.4329 7.2136235 5.720247 -16.412254 5.758022 -3.6517992 -5.1226344 -1.4239094 -9.104647 -8.832398 5.7885737 7.291912 14.037579 -5.8602476 -7.9291334 -1.3138165 -6.1940413 -5.7981315 5.344636 17.141848 8.616103 1.6400039 5.7074003 -0.50951684 5.5247154 2.6455393 -7.4153914 -0.79170907 0.6743399 -8.196998 5.1325912 -0.3237302 1.1165534 -4.1484847 1.7961538 9.59125 7.072401 6.662912 6.179941 0.9942386 -4.209332 -3.0690129 2.154746 1.453155 -6.0428514 1.6224041 -8.736955 -1.6621493 9.7875805 2.4628208 0.41187578 4.792276 -0.1672816 5.5921416 -12.150942 8.189591 -0.30042225 -6.844658 -0.6299655 -2.4027724 4.1147685 -6.7322865 8.527117 4.327966 4.3748174 -3.9814353 1.4164579 3.2462728 11.560818 1.9663535 -2.6234875 -4.3693767 -2.0180418 10.598784 -6.661365 3.8567297 2.013626 8.151847 -2.8872578 -3.0866187 3.2245076 -2.0822463 1.2203611 -2.0727005 2.527733 5.92031 -1.2602345 -7.00068 -3.4251416 -5.8124886 6.0929275 -3.9414725 2.6435192 4.550801 5.6778946 -6.280068 -2.182797 -13.384214 -6.709134 -1.0836245 1.6523248 -10.08216 8.675226 6.5233936 10.506114 14.298824 -1.4972949 5.503125 3.1210508 10.262219 -19.036936 10.686557 14.134715 -7.02325 9.309142 10.502577 -5.75298 -5.0419507 1.5385486 8.970329 -7.6039596 2.5252726 -1.0126969 13.063103 3.9741292 -0.9568451 0.4905484 4.3755274 6.9537716 9.07137 -15.812199 -3.1484976 8.061191 -6.7987175 -2.99264 -3.2843585 -3.5297227 -12.421364 3.6852114 0.9253437 -2.0174198 -2.4220316 9.730423 13.792823 -2.7994883 -11.254268 9.924144 2.0590136 -5.6736636 10.248475 0.49758148 2.4013095 10.24728 -2.1393056 5.159555 -3.1394262 11.068793 -1.498242 3.5303478 -2.596174 4.3471627 12.786045 3.871434 -3.9331167 -5.1404753 2.8338182 3.0889254 -9.361278 -1.2965328 6.529806 2.6486137 -6.577284 -2.68783 4.1091156 7.4639635 3.7150397 12.356896 2.4568124 -4.4951577 5.353678 8.180575 9.004962 2.2429652 6.669036 2.0860415 3.9002333 3.1673782 1.264079 -1.9772754 4.359164 -4.165681 1.3691587 -8.325464 6.6975036 -4.133179 -0.74175847 3.8794405 8.762953 -7.982506 5.3844447 -4.3868656 2.4955523 -8.735793 5.3794928 -3.9994693 -2.3808715 9.419247 -4.682911 4.174073 -15.291974 4.791809 -9.1774025 -0.57529885 -4.1097045 6.6556854 5.4083195 2.4606102 2.310747 -4.9865985 5.81397 -4.012461 6.6206822 -6.1896234 -8.259766 -11.506316 -4.4255414 -2.0854473 1.9022684 -6.642042 1.5152256 7.187125 -6.1031575 0.63540435 -5.1101794 11.410711 9.699167 3.836847 0.3366695 3.7219179 3.527643 -7.5264907 11.814302 0.21265823 -10.238496 -5.960614 7.2642584 -5.88087 -4.9765344 -5.053775 1.2968079 5.541932 11.739568 -2.324049 9.462895 -2.7204692 -4.4988413 -1.9564701 -0.4808308 2.0443795 -0.071328595 13.029859 1.3184524 4.593944 7.275351 -5.307393 -9.117622 9.1877165 -4.7996497 4.9144974 8.76272 7.656123 0.08659418 -2.9726455 8.770025 8.382936 6.049948 2.8886027 4.7148075 -2.9209042 1.4838896 0.22493204 -0.42494556 3.6144638 2.8363154 0.7239472	(7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoate is a docosanoid anion that is the conjugate base of (7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion.
5934	-2.4634862 3.6024194 -6.284142 -1.6856261 0.70479095 -4.619083 -7.0217934 1.7453952 -7.7969036 6.562121 5.752916 -8.703478 2.5560865 7.179853 5.9965954 -0.7732508 2.7744672 -1.9578457 -11.244419 3.9342477 -3.8343587 -1.1121529 1.3782935 -4.833015 1.154498 -1.0098176 -1.6232986 5.380478 -1.5986301 -9.202952 -0.68058133 1.6169276 -0.17722008 4.053362 -0.37392092 3.8535633 -0.5101718 3.4538395 0.75713545 -0.36025968 -2.6888084 3.2022655 0.7779772 -3.3137217 -1.024561 -2.0517263 7.2905345 -6.00879 -1.568985 3.3779383 6.1637197 -1.5485407 3.4798071 1.6922215 0.78272986 -1.1611545 -4.6173015 -4.1845803 -4.5694017 0.72450113 0.6484909 -0.3141842 -0.16328914 1.9794248 -3.0157046 2.9722297 -0.008194417 0.030994087 -3.0335715 1.6195995 0.8264482 -0.38264784 -3.568757 2.0884995 -1.9886236 -2.0851223 -3.0488384 2.5623963 8.423093 7.0692415 2.3670964 -4.0028734 -0.8053951 1.8811167 -1.2571372 -0.729581 3.0378618 -0.8276066 5.4356017 -1.4683508 -0.3221482 -4.2022014 -2.7316074 0.20241016 2.166002 1.7485731 1.3552238 -1.927446 -3.3108292 -0.1261755 -4.848986 -4.0638313 -3.8593788 -0.6865527 4.817092 1.0390676 1.093094 -5.1649837 1.087236 1.2656913 -6.880533 -0.24652609 -6.142234 -4.332179 5.1823864 -2.3803558 4.5213437 2.4837723 -2.4043577 4.663666 1.6983334 -2.367553 -2.0477595 -2.1639435 7.636804 -5.101177 3.3892677 7.1054373 1.82918 3.1011138 5.7118926 0.073575005 -7.147563 2.0703394 1.6139861 0.47810507 -2.6940064 -7.2310023 0.57732785 2.9816902 -4.4849434 -0.14047039 -0.7266798 0.086390235 9.406428 -4.3655596 -0.90317047 0.65256333 -6.649104 0.7541813 7.895934 -7.376987 -9.27999 1.9342077 -0.7709154 -2.7376544 1.6569812 -0.66109234 1.3652405 -5.911359 -0.25036222 -1.3102335 -5.388165 0.27144533 6.4009814 -1.4165285 8.79316 5.523641 -2.1040556 -2.7596076 1.7112324 -0.55169713 5.727217 2.1845846 4.0973864 -3.290561 5.9057436 0.66870713 -7.7755046 -0.50928247 6.776245 1.0303537 -4.491172 -2.3927968 2.7330167 0.90761054 -7.741839 3.7360566 -2.4593046 -0.833364 7.650503 -1.8765295 0.587006 -0.9410696 -4.5206566 -2.9358292 2.136209 -0.273234 -0.37298313 -0.6845455 1.9205625 -10.471509 0.5353008 0.35742432 2.4323704 1.5782411 1.6127515 -2.312258 6.842472 2.589363 -3.4271464 9.630683 4.281225 2.4773011 4.878652 2.865966 -0.9933168 5.9557543 -0.80533516 -4.2182913 -0.09122447 -10.650836 -5.1461883 -2.5250494 -5.6975846 1.4573702 7.9258475 -3.1235719 1.7906061 -3.6459079 3.5222282 9.111684 0.94040656 -1.671437 -2.410814 2.8868039 -5.9756165 -0.87672484 1.6322215 -1.9985642 0.83549833 -4.783644 -1.2190853 1.3481882 -4.1335287 -2.5555797 4.7759614 -0.73250926 -3.1540375 4.384867 0.20851113 4.596622 4.541828 0.67844635 -4.09619 1.2013035 2.1972084 -3.1723976 0.8391745 -5.1098905 0.9754256 -1.6300269 -5.0857334 2.9493005 -7.195472 0.8406724 -2.1682293 1.9854542 -0.3628856 6.7478013 -0.59622586 -2.2814658 0.16482222 8.304011 7.959921 -7.7635555 2.7531104 7.5844207 3.6627479 -0.90465003 -8.004969 -8.424543 -2.7856905 6.7699184 3.5213912 -2.9847617 7.5744233 -1.5577343 2.644308 1.3295839 -0.38918763 0.28003728 6.0138235 -2.2499006 1.6732426 -4.4273953 2.461122 4.16371 2.2677214 2.4342	3-methyl-4'-dimethylaminoazobenzene is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 3 by a methyl group, while the other is substituted at position 4 by a dimethylamino group. It is a potent liver carcinogen. It has a role as a carcinogenic agent. It is a member of azobenzenes and a tertiary amino compound.
6324997	2.0954309 6.7629395 2.23587 -2.5071273 -10.671802 -14.524506 -2.2425485 0.591733 11.198635 12.712191 8.092918 -8.73211 -6.533223 19.096659 6.6943583 -1.5713699 23.17528 -6.697604 -28.576483 9.837855 -7.615028 -25.893652 -9.325171 -5.4856095 -13.744194 1.1002371 2.6123183 20.920567 -2.7032952 -11.092411 1.8835529 -1.2625935 1.9888747 15.188259 17.995441 5.2919517 -0.94816256 10.722659 -8.483498 3.4815776 -10.77939 6.785066 13.585775 -7.8201637 -5.7540755 -1.5532898 3.8884125 2.0832152 -2.569674 15.539545 12.397051 -6.572489 13.682176 1.8531339 9.360714 14.524366 -1.809487 9.7061615 -2.7701335 -5.1504784 12.189663 -12.7019415 -1.5264317 18.002438 -7.067312 -7.2354817 9.26753 9.557511 0.06276539 -6.4408684 -5.0485487 6.5037065 -16.026407 3.7780862 5.7042465 -5.916765 -9.519756 15.390642 6.6866956 9.093091 -6.0206814 -4.536175 -0.76944226 10.24777 5.8090334 -6.3826566 8.680307 -1.860894 15.23138 -5.166953 0.73507977 -3.0916748 -1.846571 3.9870262 -1.1875569 7.5632453 7.9163117 10.822535 -6.6958103 -3.8212328 5.7096486 -9.563415 -10.834959 -0.3541928 10.533334 6.158842 -8.633898 -3.0754566 1.4176791 12.276869 -15.5160055 3.3715103 -1.2112566 -7.305931 12.973391 -7.6020794 -3.009884 -0.06704081 10.847273 13.283073 8.748126 3.495964 -10.717984 -4.9980273 10.472224 -22.932877 16.825174 9.268399 -10.014343 15.792816 3.8696842 1.2202127 -16.713636 8.41465 22.841536 7.5105486 4.8519354 3.165469 19.987885 16.605085 -14.687796 -2.375 1.158119 7.854467 20.476677 -17.587002 -13.955809 12.736354 -13.099871 0.8322435 3.139158 -5.34094 -20.10633 7.9780755 2.3637595 2.9982805 12.797423 11.192478 17.827988 -8.275332 -10.817451 5.787551 -10.619502 -6.1605177 -7.4121532 1.5808291 26.686438 9.819621 -14.498019 -7.047746 8.491047 17.090628 5.6187086 -1.6277719 -2.517397 -5.1003447 11.518564 16.552439 -4.845632 2.8614101 -4.6832085 0.23515621 -14.766537 -0.46572596 5.3559957 -3.7996573 -9.387371 3.2023375 3.367451 0.8247914 11.7636 8.015361 5.529486 -2.8382096 8.660971 8.369384 9.48766 -3.4022102 1.4263799 3.7590253 1.3425304 -2.9733846 8.232019 15.324357 2.1647263 4.0698857 4.2574973 -3.7330627 7.630741 9.2471 7.3926864 3.207663 -10.671103 -6.3475366 0.9750391 6.2422886 -4.0231075 2.6974113 6.1942987 -0.9352905 3.9652147 -7.7264314 -4.7562556 5.4979463 -8.520508 -16.092878 -5.089741 6.2464013 6.088785 4.717942 3.6973174 8.6530905 5.1579857 -4.763924 -0.25479013 1.4784168 10.347802 -1.8576304 -9.906212 -16.392447 -5.6390615 2.0029938 -5.1063824 -0.17823415 2.7106106 0.31002563 -0.33488232 1.89523 -6.640413 -7.1749883 5.229424 9.722565 -6.156516 4.020388 0.62582994 9.898988 5.6174364 -10.793169 -0.22129603 3.312887 -10.710444 -1.9708455 -5.547604 -0.32136378 -3.0775342 -7.0341134 9.974907 1.075322 9.0782385 -5.2774467 5.3195963 -1.8824815 -3.3244352 13.626992 16.257063 5.8660398 -3.7611592 3.8409936 1.5683681 -2.672016 -15.48717 -4.444727 -4.92778 2.1943908 8.313296 -10.9992895 -13.811069 -0.36146644 18.230406 7.95397 10.972757 -3.6953695 29.083893 0.1110976 -4.7317944 -24.032478 2.5875864 0.28250265 8.496571 10.018639	Cucurbitacin K 2-O-beta-D-glucopyranoside is a triterpenoid saponin of the type of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide derivative, a triterpenoid saponin and a tertiary alpha-hydroxy ketone.
6857447	3.789441 2.0839787 -3.0703983 -9.03902 -2.8127856 -3.3824704 -1.9382284 5.2802887 -1.9395206 2.485781 6.18832 -14.286642 1.1995847 10.858913 1.90564 -3.8917513 4.3217254 -1.3782386 -10.219775 1.8631586 -7.278395 -7.1939945 -3.4580226 -7.8519945 -3.8368554 3.0771194 0.6529689 15.779309 -5.1287894 -6.2963486 2.1085727 -2.6998978 -0.8189582 8.485891 8.812528 6.3120074 -2.3849852 6.0896544 -4.3814254 1.4842768 0.33746922 -3.9623644 2.3858793 -9.449633 -6.8667426 -1.8952551 3.1200325 0.18591537 3.4048061 9.18931 4.574686 -2.1837344 3.5011313 5.9775314 1.3953222 -0.08632606 -0.5258235 -1.7760893 -0.62606436 -2.598032 -1.2359188 -10.56069 2.224301 11.652294 0.0297103 0.031385824 3.015913 3.8359735 0.86753225 -0.73183 -0.18318233 0.49414036 -7.5197887 -0.34646907 -1.3978109 -2.6890395 -3.7866764 11.048361 7.6774926 7.615531 -3.833775 0.49818927 -0.13910837 6.8312206 2.3353834 -4.6817503 3.693315 -2.326028 15.902141 -5.455839 -0.66005516 0.17813402 0.9031787 -2.6949825 0.6456313 7.0136423 -1.0610805 4.363007 -2.3940358 4.3071604 1.6803147 -5.66879 -6.9325423 -1.5523198 -1.1257108 4.609612 -3.0301294 -2.6240897 0.59604216 5.9224243 -6.747218 0.61596245 -6.675811 -1.7585082 3.3446722 -3.679708 1.4374424 0.7161199 4.230519 12.24949 7.727987 5.3289223 -4.7729735 0.32567322 4.1508617 -13.482834 10.104253 8.164022 -3.0514195 4.766321 10.634548 -3.479972 -10.886582 1.9049246 7.685911 0.923884 0.2991131 4.186048 13.720539 4.1241984 -8.237118 -1.1411433 -3.5088568 6.032954 6.3104568 -15.026104 -4.9882784 4.9213047 -7.871842 0.52276963 -1.0595937 -3.5892277 -15.396736 6.5035653 -0.49051186 -2.4432943 4.307203 7.731258 6.64242 -4.377055 -5.363445 2.2741134 -4.1905622 -9.718228 1.3062514 -0.21757491 7.115712 8.453385 -4.0512924 -0.60229415 -0.39696556 9.618176 -0.6033019 0.857346 -4.191352 -5.747546 6.8012223 7.7758102 -10.19922 -8.962625 4.315444 1.082268 -6.3867455 0.14647527 7.0177064 2.9735274 -6.0061965 5.601439 2.8512053 9.690591 5.0171647 10.066571 -2.5442684 -4.8014026 -1.0785024 -2.5703022 2.0806367 0.08523272 2.6253839 1.2044405 -1.2156444 -1.0022885 4.569396 7.007324 -1.1402277 -2.9060059 2.1625547 -2.8339481 4.554328 2.5806582 -2.686472 0.9401652 -1.9750898 -6.3476734 -0.16311592 -0.94099903 -1.1681495 2.147487 4.635319 -1.1568801 0.1995547 -2.534038 -7.38525 1.2539139 -13.066224 -1.3737938 0.26796752 0.078623444 -2.2530901 3.167957 4.1928678 5.4455557 -1.1211177 -6.604701 4.0228 -0.5354287 5.0420103 0.21875256 -1.0113671 -4.1287994 -2.8371174 -0.7407123 -1.1771381 -1.0804048 0.84865415 1.052747 0.87354004 0.027656712 -5.4881806 0.8289577 2.9439192 3.529251 2.8910775 2.3207903 -2.004218 -0.9051377 5.159333 -3.6259856 -1.2711083 -2.840672 -0.37258363 -2.604439 -4.1092305 2.4162743 -0.60848796 3.1367536 2.075243 -2.1068814 3.6015248 0.22727826 0.6618272 -6.2216506 -0.09580832 7.1169662 7.644143 -0.7499012 2.6128092 6.010432 2.16929 -4.918228 -12.628708 -2.0051374 -5.348052 4.588658 7.663333 -2.2709434 -4.337812 0.27922946 8.975378 3.9576914 6.25554 4.0246897 9.129547 -5.360545 -3.0831625 -13.086373 2.5719295 -0.17358336 0.867671 5.102127	Beta-tocopherol is a tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 5 and 8. While it is found in low concentrations in many vegetable oils, only cottonseed oil contains significant amounts. It has a role as a plant metabolite and a food component.
71581158	9.425565 26.46108 5.878245 -12.383527 6.9460406 -28.267485 -8.018901 17.70018 -4.056505 19.63282 25.918428 -20.616163 3.3714094 8.554648 6.5991154 -11.510986 10.764487 7.1036453 -43.39522 14.577321 -20.342321 -18.221619 -17.427126 -27.415308 -20.34747 14.367087 5.379468 28.806528 -12.755558 -18.896442 0.69941473 -5.553981 0.53916 20.02791 31.45034 15.114811 1.5649227 30.915838 -0.8713456 9.477579 -10.55374 -11.056728 -7.0492105 -9.489747 -28.631872 2.2080555 5.8424997 2.8405554 -4.696504 15.003685 28.296629 5.769867 19.959904 17.502178 21.211018 -13.204325 1.4968785 -0.5317953 -6.785264 -17.476679 3.9257119 -23.430387 10.101447 30.697931 0.71082866 -0.06258764 5.819564 0.7598737 10.130331 -5.4089966 3.6004293 3.8525062 -24.562101 13.10512 -1.6826468 6.48399 -19.220493 18.249466 9.53846 8.03945 -13.68998 -8.490195 2.2319527 20.379856 3.9735253 -2.8226502 12.328753 6.603827 28.392803 -19.873951 -1.3622168 3.5957267 16.979544 0.09667289 -7.383023 -2.7650814 13.892256 -1.8922418 10.152044 10.1096525 15.132529 12.291293 -17.444305 -2.2861888 -10.6843815 5.094555 2.544696 1.8847854 13.377644 30.51414 -22.601364 0.4317541 -23.178354 -7.2758594 12.688983 -1.3064287 -10.022115 9.386747 20.547125 24.179897 32.573902 1.0779326 -23.93929 0.4467253 20.01978 -41.594612 36.7227 28.605116 -7.4313765 31.292303 24.873953 -8.98724 -21.442703 22.029467 34.990288 -4.794494 12.877579 1.4742175 39.088852 19.115244 -6.523522 -4.3711624 7.858048 21.093506 37.078537 -39.377514 -12.284619 37.700382 -33.292294 3.4141824 16.552368 -1.6225684 -32.868576 7.1814904 -12.423238 9.006813 20.848518 30.846973 39.991413 -14.445599 -25.17131 6.659558 -25.303715 -15.8728695 19.291742 -8.280921 32.180878 23.635141 -18.921305 5.2193227 8.41867 19.715105 10.749786 -3.3311815 0.5562339 -4.321552 37.72746 11.917238 -13.051757 -12.334719 1.8339144 0.43487364 -10.775384 -1.6804293 24.203173 5.6464567 -5.105279 -6.195567 8.410846 7.237467 16.776295 24.159723 2.450102 -6.614565 -2.6004694 13.1592865 7.181571 2.7372832 4.653435 1.2432296 -10.430108 -9.0485935 15.279794 15.678939 6.788517 -4.681098 2.9871964 -7.7958174 13.478822 10.234254 -0.99629945 6.7971425 8.908201 -8.35582 4.3900814 7.901148 -7.0932074 2.2362127 20.511059 -6.918627 -8.523466 1.6150734 -14.653009 12.324987 -35.92924 -4.556845 -14.530735 -0.62766176 -4.5142393 5.6541796 3.580741 13.914983 -9.804022 -10.768235 1.0616235 2.4471612 29.908789 -5.74815 -11.266409 -9.153755 2.8926804 -2.7467525 1.5114689 -7.670648 12.190537 4.0675545 0.8787564 -9.902006 -8.413233 12.768464 22.910316 8.034197 3.824649 3.2712622 1.8748598 2.366731 14.043229 -25.795597 -15.952443 -9.236801 0.7701521 -14.779487 -8.124815 -7.4627514 10.517211 -2.7185802 14.307345 -4.142435 18.390898 -9.293973 -7.0152054 2.4018633 12.289795 0.07936141 18.690176 21.132532 -6.148801 -13.110122 10.004539 -4.0474577 -6.0423365 -1.7346356 -12.572942 0.98309076 20.930729 -1.0679809 1.8646265 -10.8006735 16.70964 3.821402 19.78332 -2.0041084 20.247246 -5.6084085 8.02018 -19.68144 3.0502458 8.892075 8.2497425 10.143225	(13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is an unsaturated fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA(4-).
14282050	-3.6657488 4.467491 -1.0596391 -1.3430985 0.6657798 -10.914633 -6.1283627 3.046124 -0.068975665 2.7654748 7.840765 -10.118755 -0.16191703 12.286892 7.5126047 -1.7443889 4.6420183 0.07205768 -14.219388 6.7316837 -4.309574 -6.1590457 -0.89166856 -5.829282 -0.12507157 0.6746407 -1.4413704 10.107053 -2.2104506 -3.5411212 2.1205938 -3.4855032 5.839219 5.455354 2.0189734 3.589353 0.9886357 3.717103 0.0564814 -2.7745268 -3.4056044 4.3230705 0.32042837 -6.711328 2.7866428 -6.213666 8.776663 -4.282362 1.9918523 8.425983 7.3124905 -1.8350972 5.717928 3.766533 0.50387883 1.2749937 -7.5311027 -3.9564755 -3.9699035 -1.1079828 -2.7073746 -2.628881 -3.651373 3.3096685 -0.6529677 -2.5496142 2.815748 2.8293357 0.6438681 1.9974676 2.2970474 -1.0826014 0.45544028 2.849042 -1.205071 -4.212837 -9.061719 13.04618 7.662765 6.1768613 1.7674406 -4.8337946 1.5535545 -1.3370816 1.8390124 -2.0550017 0.23881319 -3.4684641 11.701097 -4.4742436 -1.2650928 -6.326755 -0.70454144 0.20811215 2.0465925 0.6753855 2.7150161 1.6898664 -4.091959 -0.70322657 -1.0850244 -8.014971 -8.458291 -1.7530518 5.1821866 4.0707316 0.36971605 -5.9109354 4.2061505 0.5125129 -5.6421013 -0.55151373 -2.67486 -1.7105434 10.751855 -5.076814 0.29019123 -1.5293301 3.635469 8.034836 5.9806433 0.9085156 -6.6720643 -2.569385 9.468037 -11.201075 7.400702 7.2403545 -5.540382 4.2323065 3.1754117 2.1368577 -9.227898 3.0324695 12.707323 6.873765 -0.807741 -3.6991932 3.666476 9.600385 -3.768673 -1.7036613 0.083405316 6.2332845 13.55119 -7.767997 -1.6896937 3.025743 -9.509706 1.0604689 9.641901 -3.1021988 -15.691623 3.7687988 -3.269742 2.6352541 8.092787 0.97598565 2.0309134 -9.140604 -4.776791 -0.43958434 -2.8191583 -4.675538 10.613396 -2.4357653 14.240385 6.4461927 -5.110423 -5.629523 0.9093152 3.5771492 8.202957 -3.2994387 1.7189983 -2.151422 5.995029 2.761588 -4.4008865 3.7048242 3.1285295 -0.7701602 -10.1146 -3.621132 3.9281645 -0.99653494 -4.9140377 1.2544822 1.0411648 0.71625036 4.7461348 -2.8596983 0.17086764 2.0272558 -6.628961 -0.5338657 4.6877866 -2.4548116 -1.5378503 -0.15012902 2.576377 -8.749991 2.7788885 6.493592 1.333962 -0.4184043 -2.8287926 -3.2403533 5.0193844 3.8493268 -1.8936834 4.7283187 0.37293822 -3.697516 2.8986523 3.655414 -0.4409718 5.09199 -1.2998166 -4.869915 4.0167556 -10.541305 -7.7007246 -1.62973 -6.7751546 -3.3057475 5.49669 -2.541238 2.345853 -3.3428068 5.692008 10.361646 4.6770988 -2.107962 -4.2465415 -1.2322875 -1.218186 2.6836083 -2.811903 -4.291623 0.25779995 -8.391054 -7.011266 -0.34534484 2.4759235 -1.5412133 3.485421 -0.84871167 -5.745056 0.6105545 3.0190823 8.845283 4.448338 1.2941269 -3.805243 0.72214276 3.5307727 -7.124544 -1.8225373 -7.282176 -2.1668081 -6.269317 -3.8205407 4.4517426 -8.387573 -0.647853 -1.714998 0.593912 1.325725 5.8557158 3.8780863 -4.6620965 0.4489398 8.758817 12.970368 -0.9285452 5.08012 5.732176 3.3262994 1.1264708 -11.948444 -6.452269 -5.981379 9.378472 7.529668 -5.9387765 1.2975864 -1.2732823 10.972032 1.9771968 0.59310764 0.14035232 10.687227 -2.678131 4.240548 -6.73805 1.8531694 -3.7348325 2.4200425 6.8541064	2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one is a guaiacyl lignin obtained by formal cyclocodensation between guaiacylglycerol and esculetin. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a primary alcohol, a member of coumarins, a member of guaiacols and a pyranobenzodioxin. It derives from an esculetin and a guaiacylglycerol.
132971	4.1420097 5.430047 -2.9447598 -2.5743036 -1.7238591 -7.870935 -11.7563925 0.080475226 1.5221939 9.725162 5.8893094 -5.38897 -0.071510464 13.830253 6.039201 1.6779064 8.884155 -1.8563976 -8.7732115 7.286046 -7.4698067 -7.843477 -8.58184 -1.8034388 -7.6114373 2.1877313 -1.1549011 14.2848 -1.9946504 -7.242516 0.2993509 2.7026453 0.49970323 4.827985 7.918657 0.611614 0.3702979 4.029766 -5.8157344 -0.018419191 -6.389362 3.9995794 14.518364 0.26092222 0.1603102 -5.3501244 6.246888 -4.76477 -3.1514199 5.15835 7.2919292 -5.5027933 7.84225 -2.209691 0.78859675 6.7615705 -0.3855065 4.5981135 -3.0066848 0.6852351 6.793934 -6.7202797 -4.9036164 9.432134 -3.8642433 -3.0035946 -0.42105192 3.4513443 0.39360338 -1.1837316 -4.1017456 3.842198 -4.1510935 -1.1658138 4.086849 -4.8103423 -2.957852 9.23066 4.7470407 6.021865 -0.6314999 -2.0209508 1.9219637 6.489911 1.1763518 -6.37072 5.2818017 -5.7585707 12.775402 -5.264292 1.8835495 -4.449505 -3.3611376 2.38047 -0.8971516 4.3342566 -2.990674 1.3593396 -6.9279594 -2.1372645 -2.6430428 -10.350753 -8.116235 -0.9795926 7.1795063 3.669253 -6.6164 -9.490372 -4.5946035 5.8406262 -8.786408 0.57174224 3.657503 -1.4949577 8.260562 -6.386398 1.7274845 -0.36348337 5.8389235 7.7228737 3.7557952 1.6732303 -4.6699533 -2.5145044 10.939617 -10.848881 9.287641 4.743447 -3.6410959 7.375904 4.2012367 3.3109148 -9.576196 1.3118808 10.149978 4.670711 3.181874 0.14634764 5.909747 8.96222 -5.060134 1.870801 1.4951406 5.3855033 3.331217 -7.6803646 -4.667306 3.1840029 -7.2716393 2.2787695 1.4525266 -5.217948 -8.599017 1.8204496 3.0468042 -2.0840251 5.812808 3.6334715 5.021225 -6.1954365 -4.559582 1.870702 -7.807239 -3.678468 -8.609852 -3.095901 8.838854 0.93377626 -4.1139026 -4.163389 -0.4684828 1.0025538 3.6105416 1.0066055 0.11471829 -3.5385115 -0.7814671 6.0643096 -1.9596524 4.1934214 -0.9286154 5.6484776 -8.302065 -3.1123283 7.8647223 -0.834992 -5.127733 1.1624802 0.059760004 1.8949593 10.641773 4.3313365 4.4862194 -5.539871 -0.17216705 0.34643358 6.6681347 -1.6539713 1.3632492 1.8595686 5.81379 -5.8794684 6.8609824 7.2172604 3.9137871 7.9402514 2.4506593 -1.3669449 4.6212845 6.8179274 0.40639517 2.3316665 -3.9973292 -3.0006692 3.5773711 3.7613182 0.7176418 -1.7786922 -2.8614945 -1.203172 6.697154 -10.733469 -5.430303 -1.7062922 0.42454058 -7.473395 0.29493374 -1.0550927 2.638552 2.7965736 -1.9953014 1.7666135 7.858409 -3.376652 1.3943658 4.622736 1.9263327 1.3477565 1.376064 -8.015688 -5.593259 -4.2214713 -5.916563 2.1701758 -4.4167056 -1.5672133 2.5911005 5.1777964 -2.4208937 -5.630329 1.8299655 3.9414442 -0.5119957 0.7576568 -1.0593618 7.590392 7.195404 -5.668241 1.673373 -0.41207334 -7.4370265 2.4682622 -7.2322116 1.323761 -8.878741 -6.4460144 0.15298998 -2.8042815 3.797775 1.3695341 -0.37655362 -0.42974856 -3.7755933 11.123932 9.523396 -5.077306 0.2186326 0.40066868 -2.3056736 -5.981973 -9.813594 -5.781334 -0.04306604 4.348216 1.7860298 -9.019382 -8.52567 -1.146181 8.804842 3.3316824 2.6645184 0.683202 11.897418 0.7120137 -3.0690746 -9.21622 2.51715 -2.6629164 1.4889956 5.421585	Abiraterone is a 3beta-sterol that is androsta-5,16-dien-3beta-ol substituted at position 17 by a 3-pyridyl group. Administered as the O-acetate, it is used for treatment of metastatic castrate-resistant prostate cancer. It has a role as an antineoplastic agent and an EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor. It is a 3beta-sterol and a member of pyridines. It derives from a hydride of an androstane.
43371	-1.7637035 -0.7517487 -1.4473467 -1.4914886 -2.4788775 -1.7113992 0.39789593 1.791611 -2.5089533 4.2010393 1.8053408 -2.708629 0.7082357 -3.0897002 0.50749546 -2.2998927 1.2607598 -1.7565545 -4.8210406 0.33035138 -1.0104417 -2.6816454 -1.3703461 -3.2569032 -0.16893244 0.87696445 0.6106946 3.7461064 -1.059836 -5.0511236 -1.4101095 -0.58311766 -1.3452642 1.9340447 0.45080099 2.1856925 -1.9835396 5.274734 1.542613 2.9825199 -0.8630965 0.27472365 -1.640624 -1.4054546 -1.7569761 1.6610011 0.7720437 -1.4427339 -1.5149251 2.163821 2.888951 -1.0207117 1.5827403 2.6164355 3.7387364 0.56932604 0.25413796 -0.84174174 -0.6491048 -0.94641083 0.3367213 -1.6931796 1.7174183 2.693838 -3.173886 2.1644912 2.5904868 -0.59688723 0.8608631 1.4952931 2.256816 0.74232876 -5.0900297 1.7354398 -2.0878677 -1.0462201 -1.7090156 -0.21702881 3.336874 1.7898045 -3.136928 -1.6030827 -2.0955806 2.1057417 2.7137911 -1.9885101 1.2124718 2.6591663 2.2475057 0.35505658 -0.6718161 2.1488621 -0.3937039 2.2246242 -2.2478745 0.6607293 1.4231361 -2.5132425 1.9000306 -0.39120424 1.077274 -1.3543589 -2.5117936 -1.5346671 -2.036436 -0.21619798 -0.8259335 -0.9116264 -0.13195767 3.2363524 -3.1211998 0.89598876 -4.7205486 -0.29494435 0.45432925 -0.044023335 0.13746941 3.0621781 -1.0328903 3.2560084 1.233472 0.031435788 0.24718547 -1.6064999 0.33416915 -3.7704103 4.276782 3.6557455 0.009711072 3.5391016 4.782478 -1.2736707 -4.9703 4.2825537 2.2958226 -0.19152486 -0.22918752 -0.13172841 6.83748 1.5705076 -3.352203 -0.85656726 -1.7688193 1.6868274 3.394279 -5.3181973 -0.33503154 2.3189461 -2.238804 -0.020663738 0.0834426 -1.4730964 -3.2452416 0.9335844 0.33827966 -0.7491962 3.096756 1.369429 3.627394 -1.0180126 -4.891296 0.26873028 -2.2669806 -2.4504604 0.7826169 -1.8665919 3.3081987 4.678762 -3.0292273 1.6955819 1.4373411 2.0427616 2.013279 2.5549302 0.024020806 -1.495124 6.2817287 4.4610724 -4.3591475 -2.7171926 1.5333991 -0.21153408 -3.8696167 0.73798686 0.8407936 1.7269034 -4.085376 3.6288638 0.13628526 0.24633077 3.1845045 3.3954358 1.8570726 0.11705886 -0.6993272 -0.12544173 3.1825066 1.9639364 0.62272847 0.87752235 -3.3194082 -2.8686223 0.5683109 2.5311637 0.52352905 -1.5938632 2.0295353 1.0615525 -0.11288916 1.8738383 -1.2902433 1.9916968 2.6855257 -1.4578613 2.8094563 0.43315324 -1.2118523 0.37667477 1.433545 0.7981404 -1.0251988 2.6567795 -2.3620937 1.9266596 -4.3064175 1.4935398 1.1561391 1.26863 -1.1293913 0.13388836 2.246001 1.5359712 -3.3664 -2.1532717 1.1358933 3.2517235 -0.015446827 -1.2560389 -2.2630658 -0.9032359 1.7060987 1.6760391 -0.6766247 -0.44990233 -1.1125386 -2.1948943 1.6434382 0.6875052 -2.3841481 1.0637789 2.8838327 -0.104544215 1.1453491 1.4867017 -1.5474105 -0.83408165 1.8478378 -0.89529216 0.7793963 -1.2643152 2.0005364 -3.7617035 0.9595536 -0.648309 0.52967393 2.3048682 0.80104506 0.67859435 2.172571 -0.4996009 -2.3836236 -0.3116301 3.0190418 3.560442 2.8253684 -0.7114062 -2.4859831 -0.36448038 0.69985783 -1.0255015 -5.1535068 0.20471057 -0.34614235 -1.3660188 1.660715 -0.9806478 3.132968 -0.27546543 2.078093 0.7046686 3.6012998 -0.98113704 1.9284246 -1.1432657 0.87506247 -3.4717658 1.8389841 2.4292586 4.0181065 1.5653987	Nitrosobis(2-oxopropyl)amine is a nitrosamine that is iminodiacetone that is substituted by a nitroso group at the N-atom. It induces pancreatic ductal adenocarcinomas in Syrian golden hamsters (other rodents are not susceptible). It has a role as a carcinogenic agent. It is a nitrosamine and a ketone.
16213620	1.1260867 7.540603 -3.847493 -4.3912826 -1.9289687 -5.3205113 -8.926527 7.633708 -0.8984052 7.797162 11.593926 -12.467682 -1.2196243 12.083007 4.3714814 -5.9129105 9.940826 2.6916897 -15.751819 5.1358113 -6.849905 -9.978935 -5.1753964 -7.023734 -0.18010569 2.0784905 0.13660133 11.978393 -6.070186 -13.113115 -0.59000313 -5.739787 0.92167914 9.604949 4.7620893 5.6867905 -0.3141745 9.767879 -2.2873337 1.8775709 -4.0055695 2.0594819 5.98806 -9.621833 -4.2781763 -0.893817 5.317513 -2.213949 -0.2927854 5.417184 10.260357 -1.8367387 7.4906383 6.2724504 -0.71645564 0.34714198 -2.7896063 -4.8077226 -3.8212616 -2.2004755 2.199548 -3.198287 -2.3395858 6.922642 -2.1780775 -0.653826 4.1359634 4.350862 0.7812955 2.7273197 0.687735 -1.3188246 -6.22169 1.7997495 -1.3567848 -5.6266565 -5.3369946 11.297062 10.288845 11.001402 -2.358197 -6.631259 0.73127097 7.8841877 2.4969697 -2.8830767 1.0426534 -0.34115478 15.239779 -8.079148 -0.64800495 0.62079155 -0.08465333 1.4514169 -1.2664301 4.082991 2.4867706 0.5769947 -3.3972816 1.5776519 -3.3651495 -6.741692 -8.229881 0.45600736 1.8232814 3.2941585 1.1320646 -9.062949 -1.2640569 9.699763 -8.872254 -0.632492 -6.697271 -2.3573766 8.785577 -2.4431822 0.36342987 1.099765 3.2321584 11.57446 6.1738505 -1.0756412 -7.797682 -2.2970128 9.68085 -13.824622 12.946864 8.710447 0.17814481 10.577835 10.428174 -1.4050671 -11.566447 6.192006 13.797454 4.7446394 1.8879246 1.3737777 9.160349 12.657135 -4.4645042 -1.6405724 -1.0768198 6.4081926 12.445044 -9.13084 -7.104289 8.183827 -8.514142 -0.37645552 7.3936973 -4.4316325 -13.372061 2.1388125 -4.2277856 -2.0336766 8.3003845 5.1480503 8.144724 -8.206334 -7.4147034 0.45579705 -11.051752 -5.471008 8.135298 -5.7262692 14.197342 8.479631 -12.081365 -2.1243849 3.4165695 6.485618 6.167521 -0.05855243 0.87630975 -4.629192 7.726019 6.6456423 -8.061204 -0.7249374 5.785473 1.6230893 -10.071867 -1.7898245 5.1072273 0.5892704 -9.775571 9.03756 -0.63675576 2.6928198 9.648969 4.480565 0.5954589 -0.7039462 -3.0445302 -2.2940845 4.8256793 2.1684957 0.17468216 1.5053902 -2.0137491 -9.450521 0.4536203 7.401578 -1.6246885 2.5454626 2.6660876 -3.4633892 4.8658557 4.486165 -2.2364664 6.4788356 4.6734533 -2.8559198 6.409439 1.5430253 -4.2691474 0.9019793 -1.9578273 -1.3948995 3.6297467 -6.431642 -10.433991 -2.524031 -11.825247 -1.4126297 4.545723 -1.6881303 1.5897971 -3.2878659 4.11597 10.828756 1.0662506 -7.429899 -2.8238277 1.953315 5.466709 0.7332331 -1.422946 -6.21071 1.091665 -7.264271 -7.683689 1.0855609 -1.8491267 -3.7988286 9.310552 2.6978652 -7.8083425 0.43167672 10.42182 6.805748 5.019492 -0.67527103 -5.1275973 -0.4946533 8.322211 -5.155027 -0.45073396 -10.85371 0.9044388 -6.4793344 -9.101528 2.9109554 -6.5335593 -1.2349497 -0.17891781 -1.0664518 5.9003983 1.7616011 3.0693822 -5.5316186 1.4218684 12.092265 13.137586 -1.9041317 0.11714798 3.6139288 0.17547467 -4.2050943 -13.721041 -6.0947285 -4.298716 6.595366 9.212212 -2.2608562 -0.21934114 -0.1994866 10.142941 4.143974 5.3036985 0.58663327 14.060656 -2.2635844 3.9986706 -9.42315 5.3650684 -0.53154445 1.946175 8.382823	ATTO 425-4 is an ethyl ester, a member of maleimides and an organic heterotricyclic compound. It derives from an ATTO 425-2.
5461108	5.9812984 14.734657 3.5976222 -1.7636313 5.3148828 -18.36332 -3.3591003 11.460192 10.072502 6.9210434 9.471388 -10.149217 -5.749737 10.470175 4.9905424 -5.3889527 1.516466 -1.4631894 -20.42863 7.7002325 -13.01255 -10.274571 -15.341215 -3.7268314 -11.7163725 2.404707 -3.4856403 7.9531937 -1.8950398 -9.124872 0.18821251 1.1554348 2.5123835 5.005813 14.782515 1.1989818 2.6294227 9.4576235 1.7432699 -3.637597 -10.53562 2.5058012 -3.2596402 -5.3324304 -8.456325 2.1760542 5.6739583 -0.41870454 -0.9708627 2.0877843 14.680009 -4.8281965 8.649385 5.643228 11.996602 -4.5263033 -1.9721408 -3.7421477 -9.663986 -6.9477596 3.5616405 -5.3929176 4.0565357 4.3025 -2.582783 0.59867674 3.4197505 0.8703812 3.7543905 -0.30756357 1.0558305 3.0765445 -12.274068 2.757533 -1.1328561 1.1359376 -13.278338 7.4771657 3.1052566 2.9871175 -2.0770152 -7.737471 -0.53933203 1.9745424 -1.8695893 0.58531976 12.387828 4.8220363 7.833878 -6.3209095 -2.7578359 -2.8971374 3.0294712 -3.0153654 -7.1287026 0.4557852 10.892176 -1.2972461 3.9179368 -1.078066 6.617083 3.7554338 -9.997189 0.049071327 0.50987625 -2.8242528 4.091785 -2.6565301 5.735651 11.077391 -10.783136 -1.5166913 -2.6717892 -2.4262483 15.842502 0.35748717 -1.1157659 -2.2073805 13.177317 5.6375985 14.388358 -2.3175035 -21.432259 1.1010555 8.518429 -14.203397 19.648088 9.814003 -1.423049 11.500066 3.7513907 3.079184 -11.89243 11.268426 19.140617 3.3146713 10.210055 -2.115046 14.490448 10.997759 2.231984 -3.2042613 1.8443518 8.602067 16.760773 -9.102073 -1.549475 18.936417 -14.12664 1.4829041 11.860697 2.6930304 -18.101103 -2.8584375 -1.1436144 4.3580294 13.294142 12.734776 11.895097 -4.9646435 -4.970456 1.8662907 -15.281 -4.322514 4.498588 -10.677176 20.45322 4.636065 -9.351525 -1.8685746 6.600512 4.8403254 10.159297 -7.677518 0.2235654 -3.7617953 10.386959 2.2577772 9.800609 1.3851455 -4.7195215 1.8097856 -2.8387961 -6.2021966 5.7504025 -3.0004067 1.0127648 -3.4235256 0.6255217 -4.548781 10.489893 6.2323313 1.0717844 0.17791422 -7.396128 1.8510036 -0.047699183 -5.8373423 -5.031362 -1.6005175 -4.452978 -6.383547 8.194382 12.499881 5.832359 5.006768 0.30619428 -3.7056499 9.774959 10.660484 1.0298892 1.293834 -2.5673833 6.882818 -4.4629254 6.6416316 3.0649414 6.4391875 7.6565127 -1.6655196 -3.0352025 -13.788177 -4.971024 3.4579802 -5.921442 -10.5662985 -1.7787414 -5.1675887 2.7938716 -4.6076713 -2.312159 8.472455 0.8303424 -0.93300676 -0.68402517 -0.47407818 11.439341 -4.371224 -1.8866833 -4.157221 3.141306 -4.979466 -3.5678258 -4.072249 9.631901 -0.08709954 1.0657319 -2.908096 0.8900344 -3.918616 5.246816 4.4632683 5.0296946 0.053413663 1.9326944 8.905812 -2.069017 -14.221009 -4.4770203 -2.479204 -2.8535085 -2.276041 1.5329716 0.8167433 3.7000568 -4.321907 -0.24272239 2.3631618 1.6760325 -0.7802727 0.75588554 6.597336 8.7915325 -4.6982203 16.55125 4.541701 4.285351 -10.56403 -0.012896173 5.3325124 6.6139364 -8.449697 -5.6847463 -1.1138905 5.947254 -10.389192 -0.18813552 -8.264174 2.0908217 -4.3646116 7.3689075 0.64518094 7.894634 -6.071444 3.5460796 -7.1599455 -5.9698877 4.736235 1.8938531 5.0299983	ATP(4-) is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ATP; major species present at pH 7.3. It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an ATP(3-).
122391298	2.9286308 9.380892 2.707243 -9.510905 -1.1587164 -8.771828 -8.308136 3.7354321 -12.5798855 8.004312 14.413883 -7.7735243 5.331614 1.1281483 1.8896072 -5.9510403 3.8563864 6.47787 -12.778201 3.192301 -5.167533 -3.05298 -0.51714486 -12.625599 -4.289196 5.786519 2.9393756 12.421102 -6.162919 -9.1950655 -1.5262835 -8.487591 -2.6181202 4.584053 11.577687 8.800002 1.0112505 10.44706 -0.14303157 9.365789 -0.15755573 -9.8176775 -0.12726264 -2.5926604 -11.420121 1.755915 2.038263 1.3484682 -4.863621 5.9543066 12.322976 6.595587 8.231028 7.9288073 2.927313 -6.8352046 -0.5273692 -1.3158779 -1.8794692 -3.4424796 0.029821778 -8.71528 0.16265343 12.256828 2.3248787 4.230762 1.5902209 -1.0560234 4.7288795 -8.096741 3.2725873 0.6205651 -6.780687 2.1478548 -3.4693453 3.0094275 -3.9739962 8.287499 4.325649 5.3232713 -5.149925 -1.8992862 2.565916 10.694097 1.96658 -1.7668556 0.059929013 0.4009539 12.128071 -7.457572 2.394514 1.5408263 6.8443794 -1.3295864 -2.4860454 -0.6302634 -0.534616 0.7156642 -2.4740348 4.2830567 3.322804 1.8572515 -7.592689 -3.5419624 -6.5953827 5.0331664 0.1411441 -1.7247136 5.353607 8.672141 -6.5678706 -1.7170122 -13.470458 -4.460857 1.2258414 0.26519784 -3.937717 8.224786 7.226885 11.011781 14.321011 -0.60166174 0.63398373 0.16230346 12.835853 -21.216827 11.068346 17.677921 -2.7725103 9.848566 14.773251 -7.0302467 -7.7682033 5.0879116 10.064133 -3.323383 1.525944 -3.4749699 13.114875 3.9509625 -3.3952405 0.069453366 3.871935 7.9891253 14.151554 -18.545511 -3.0184329 10.064707 -10.456588 0.043808885 3.481817 -4.498886 -14.273096 2.592301 -3.757347 1.337892 2.7622833 7.8021107 15.250042 -6.3802032 -13.556968 5.6076555 -3.6593633 -8.382657 11.480869 -2.1703558 7.6844897 11.437454 -5.954263 4.9473376 -0.21678017 7.225038 1.4567244 3.7405915 1.2731466 -1.052603 15.399431 4.221798 -12.495708 -10.271049 6.560686 2.7164044 -6.9501815 1.6632127 9.780615 3.562005 -7.2610025 0.64446175 3.6622477 8.423028 6.2240496 11.676398 0.5186359 -4.403607 -1.1880941 4.4152822 6.743079 6.032529 5.606326 1.403419 -2.5928288 -3.3668704 3.2159867 2.165377 2.8822095 -5.9027634 2.9930105 -3.6693892 5.71709 0.42488003 -4.7791014 4.764146 7.8482294 -8.508543 6.2990856 -2.5324616 -4.133799 -6.113183 6.1672235 -5.032826 -2.4921985 7.0599294 -9.413917 2.8394935 -20.746382 5.7250032 -4.3791904 -2.4843082 -6.773235 4.8645744 4.7612863 5.2879953 -2.578733 -6.590074 2.630772 0.67724526 9.720767 -3.0093174 -6.441722 -3.916344 -0.6232038 -3.0169985 0.41718888 -2.7064455 0.46235973 2.0365236 -0.5067657 0.25272295 -7.2742395 14.064368 10.413471 5.010332 0.06273772 2.2613416 1.0802532 -5.366434 13.27831 -5.346171 -7.306403 -8.693312 4.5514936 -6.741967 -6.0226493 -2.5815127 0.6288959 1.3916612 4.9704733 -2.6863441 10.688626 -1.5553002 -4.9848104 -2.4871535 2.1235163 7.576242 3.651808 9.241285 0.78762794 4.1211667 5.798623 -5.406303 -10.356517 2.5864398 -6.8233953 4.7397103 10.675552 7.4149866 4.362796 -4.8074007 8.949206 6.531948 9.646024 2.6997154 7.8077054 -2.644938 4.5147305 -3.5709107 3.7477663 1.3445867 2.2267075 3.551278	N-arachidonoyl-L-phenylalaninate is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-arachidonoyl-L-phenylalanine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-phenylalanine(1-). It is a conjugate base of a N-arachidonoyl-L-phenylalanine.
5288078	0.4023247 9.506009 -1.7765268 -5.215009 -5.5453186 -13.742277 -3.1260736 -0.43693227 3.977698 4.489257 10.898308 -9.227613 -4.3655353 14.8067875 6.3367944 0.73447126 12.4040365 0.8745663 -21.61047 9.901032 -3.9184194 -13.718785 -3.9806013 -4.717091 -3.043925 -0.6505908 -0.042041928 15.454471 -0.83682835 -5.5733624 1.5893801 -3.2449856 2.7018795 9.61323 10.719211 3.7944994 -3.6189928 8.568371 -1.1087575 -3.190056 -5.5250883 3.0637004 1.0931876 -9.885925 1.9503552 -2.643539 6.8772454 -3.3227081 0.5570177 12.564616 10.595812 -4.743855 7.199353 4.8689427 3.7608807 5.7224045 -9.091378 0.5696695 -7.2160153 -2.2829714 -0.5682635 -3.7484066 -5.0293536 10.252832 -5.4524417 -2.9703152 3.937926 7.8207297 -2.216752 4.2813015 1.7101247 0.5909895 -7.004945 1.4185529 -0.69195944 -6.889604 -13.773971 16.648767 10.784807 13.300417 -7.3210816 -7.6719074 -2.3681793 4.882681 1.9782189 -5.7755995 3.0354853 -6.117676 14.809603 -5.160842 -0.1033387 -1.9644885 -3.9468722 2.0355859 -3.1496768 6.176424 3.6530664 2.1638443 -3.3091803 -3.1332185 5.661986 -12.523674 -16.091768 -3.6933477 11.420196 2.3901181 -3.3331566 -6.573138 -1.2739226 3.3727195 -8.249007 -1.2187306 0.9736437 -0.61082417 16.494602 -7.5820737 0.43758565 -1.4087023 7.2197976 8.947527 7.7253914 2.9125383 -11.666811 -2.8419716 12.17538 -14.763258 13.819134 6.488821 -9.062965 6.407211 4.2102947 2.773525 -18.4758 7.426375 20.431479 8.063479 4.30828 -2.7537105 11.046046 16.034695 -7.8999763 -3.1865044 -4.861419 5.325211 14.03342 -7.8068666 -8.021639 8.320445 -11.473417 2.8876588 9.936386 0.9093015 -22.05599 3.775154 -2.239038 4.2296476 15.348796 4.9790974 2.6414733 -9.311122 -10.900271 1.9634043 -6.904512 -2.1116905 5.2580366 -7.645427 22.6684 9.339307 -10.441153 -6.602558 1.145252 6.5953913 8.255173 -4.9374695 -2.093942 -1.6520681 8.870556 7.1865077 -2.9092681 4.07244 -1.7505661 -0.5746698 -11.973149 -2.541508 2.4342713 -6.1657634 -7.4398074 4.436044 2.299063 0.90892625 3.668433 6.3889236 2.6322558 0.45183197 -7.487204 1.3044922 7.2718525 -4.3694253 0.42357114 3.056672 2.2761714 -8.064991 5.6837225 10.215139 6.0116043 1.4321694 -0.026902843 -1.2295382 5.9851446 7.31484 1.0967922 6.711244 -4.0197415 -3.7092705 2.393971 2.208267 1.0588101 4.557871 1.5479354 -2.2150333 1.7253151 -7.078735 -1.8861842 3.9147854 -8.629471 -7.566963 1.2100348 -3.2175162 2.678314 -2.0636885 6.291917 8.225235 3.2148066 -0.97873014 -3.204639 1.6351516 -0.038794793 -1.7132306 -4.4601893 -8.44695 -2.1576548 -8.186167 -8.413372 -1.0198003 2.3103848 -4.791739 1.799042 -0.55727684 -2.8795714 -2.4616218 4.121702 6.083113 1.8148263 3.746481 1.1048179 1.6805503 3.6281092 -12.596759 3.292397 -1.4748024 -5.4251137 -9.11796 -5.6425524 0.9979086 -4.089951 -0.6510569 4.9451222 2.8214917 5.5084248 1.8379902 4.4926386 -2.4767742 0.1591995 11.483317 15.491021 2.2155023 4.0447235 1.0065879 2.5760798 -1.9820628 -14.616338 -9.590573 -8.148376 7.8017354 8.860716 -11.828503 -1.1130059 -2.0751994 14.105961 2.9029746 1.0481219 -4.285015 17.206429 -2.7751026 1.1148504 -13.638572 3.5884283 -4.072764 6.8130536 10.682405	4'-epidoxorubicinium is an anthracycline cation resulting from the protonation of the amino group of 4'-epidoxorubicin. It derives from a doxorubicin. It is a conjugate base of a 4'-epidoxorubicin.
25203322	0.25204355 7.4530096 0.15130402 -0.5303894 -0.6862196 -7.547949 -2.2711296 2.5188243 4.1314034 4.1075635 2.0891361 -2.8597932 -2.2403672 6.1718225 2.0606694 -1.0129292 3.019505 -0.87700135 -9.636815 4.043639 -4.3214226 -8.182712 -4.764208 -2.3835003 -5.6257324 1.8972652 0.20857525 4.614855 -0.9961934 -3.4889603 -1.3811067 -1.486176 2.1627405 4.1706557 6.1813283 2.8071496 0.41150472 3.3191533 -1.5623217 0.5801041 -4.668959 0.9381802 1.3852673 -1.9127339 -2.643481 0.17796165 2.8500938 -0.71113133 -2.169387 3.6632838 6.516438 -2.0255728 5.4261856 0.8414006 5.7102537 -0.5948769 -1.9586533 -0.757273 -2.9889894 -1.6272211 2.3873239 -3.9446468 -0.90340483 2.474677 0.047762014 0.86672896 1.9071983 3.1766016 0.61900544 -3.0686288 0.67967725 3.4336889 -4.8970494 1.2748109 -0.032248467 -1.7072453 -5.932551 4.7543015 1.76489 1.3780758 -1.2494475 -4.416111 0.2860741 -1.5550153 -0.36894327 -0.5707737 5.923812 1.7302887 5.645483 -2.1103673 -1.3788738 -0.14390592 1.8927652 -0.5810268 -3.218451 0.9454788 6.0115724 0.92918056 -0.10682796 -1.8766079 3.898389 -0.27646106 -6.542204 -1.8813202 2.5321307 -1.25267 0.798222 -0.7127345 1.9372581 2.8991115 -5.4804373 -0.7599551 -0.1857652 -1.0281651 6.9756203 -1.4285485 -1.17298 -1.8185831 4.349923 2.370156 5.886509 -1.146948 -8.6355505 -1.9823948 2.9444184 -6.741324 7.1494174 5.297454 -2.4866388 4.60284 3.0809646 2.8466573 -4.811809 3.3419743 9.025548 3.6407926 5.4586535 -0.98580134 6.6855764 5.486891 -0.7483872 0.64757127 -1.304895 2.240712 7.388804 -4.6297507 -1.6060752 6.0688295 -4.99471 1.1326256 5.5229707 -0.009778038 -8.3996315 -0.8355443 -0.4333096 2.0684724 7.9560275 4.100233 5.2788625 -2.7132359 -4.5302362 3.6273592 -4.174249 -1.8055708 1.2988575 -3.2793295 9.322529 0.9702456 -7.0823617 -0.9577843 3.255882 4.304125 4.2714295 -1.5802187 -0.5349002 -2.6032393 4.442955 3.6462352 3.088901 1.5141973 -2.7008948 0.42773116 -5.807965 -2.3326826 -0.34641403 -3.033218 0.44810137 -0.18237588 1.6466321 -0.27934492 2.7776966 4.6203284 2.4156365 1.3828155 -1.7897369 2.0821333 3.0423338 -1.06285 -2.2953017 -0.06572883 -3.8775442 -4.4856257 2.8081777 5.610736 1.5604556 2.5425215 0.6195955 -0.09079172 4.1825376 4.78952 1.1830857 1.2743412 -0.6525428 -1.7609857 -2.1235666 0.6524851 -1.8772881 2.3311324 4.277479 -1.4486876 -0.9221617 -4.1515446 -1.7280182 4.074177 -2.2877378 -5.541261 -0.25597048 -0.5376828 0.34924752 -2.843657 0.6841258 3.4033496 2.3571048 -0.19025624 -1.3142362 -0.71692705 5.1255126 -2.2915916 -1.2492932 -2.0234766 -1.7639351 -0.8195243 -2.5480802 -1.0683795 4.7049723 -0.9579199 0.30642778 0.35312235 0.92998993 -2.1564846 2.6529574 0.9255791 -2.3986106 2.1757116 1.0384094 2.2891793 1.5122112 -4.9912133 -1.3580216 1.1574268 -1.6795146 -1.058584 -0.23218143 0.09973275 0.3545502 -1.8027925 1.5489879 -0.07913688 0.77125347 -0.3065764 0.9318171 2.3246396 1.3986557 0.4477225 6.184669 4.240518 0.94842714 -3.8814955 2.513936 1.8938755 -0.23792204 -3.50908 -2.0200996 0.5882208 4.1200013 -4.832555 -1.2185872 -2.078506 2.6661255 1.7439563 0.69238263 -0.48126498 5.714623 -0.47959635 1.8037984 -4.2641587 1.3678123 0.05420232 2.0982509 3.3689985	Valienone 7-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of valienone 7-phosphate; major species at pH 7.3.
12535373	-0.46595633 4.5985055 -1.7728797 -1.5913161 -0.6317592 -5.393573 -5.052931 4.1770477 0.4269904 1.3044273 6.68647 -7.0426188 -0.48868644 7.7504964 1.4227109 -2.8005989 1.9940645 0.699526 -7.2242064 3.1388998 -4.769683 -3.4318097 -1.2289411 -2.6532998 -1.6934408 -1.7637736 -0.8817052 4.324368 -2.4604914 -3.9943812 -1.9495583 -2.372791 3.332647 2.8432355 1.1211888 3.6414201 0.7320794 2.1249578 0.35865033 0.77709836 -0.6781549 0.6628666 -0.32696944 -2.436886 -1.0505077 0.9731885 6.030584 -2.5557454 -0.3104306 -0.09448139 5.413944 -1.2282039 2.0661802 4.0863605 -1.5151048 -1.3276429 -1.4211531 -4.080505 -4.984594 -0.70772064 0.5218477 0.6092504 -0.6968905 -0.32400593 -1.1476063 1.9612681 2.2043436 3.7356143 -0.087120116 1.3595475 0.72141 -2.4568398 0.34181225 1.1326635 -1.8109401 -3.7831192 -2.5889542 5.059398 6.9263997 3.7670283 -0.07579884 -5.5779176 -0.60644555 1.2494441 0.25833866 -1.7474468 0.013557568 0.30451024 4.7337794 -1.7604394 -1.5343444 -2.6454227 0.41247296 0.12858033 -1.5672741 2.129358 2.2629187 -1.3093009 -2.9537861 0.57603556 -2.9296935 -1.6492598 -4.0366297 -0.6952488 0.3816794 0.32552806 2.2004945 -4.02444 1.756264 0.87209654 -4.8121347 -1.558709 -1.7283192 -1.1431395 4.3572664 -2.4072096 -1.3683102 -0.4752225 2.8939939 4.7593484 2.9053419 -1.4489493 -4.9179716 -3.7679286 5.309486 -3.4475648 4.988855 4.8206434 -1.2905076 2.1254478 1.1735125 -1.3652891 -5.168942 2.2903519 5.24216 2.5910902 1.2960229 -4.473928 2.0921817 5.141089 1.3448689 -1.4649463 -0.5891699 4.420191 7.9771276 -1.3641607 -1.032998 5.1912103 -2.9764962 -1.9495809 5.556648 -2.307038 -8.360713 -0.9464628 -0.8913262 -0.6293204 3.0137582 0.84072256 0.2374981 -3.087977 -2.242807 0.98058486 -5.2865243 -1.8748986 4.3156176 -4.2641797 7.324048 4.0111384 -5.0103087 -4.6141033 1.5774715 1.9321647 5.832499 -2.8217545 2.880606 -1.6844387 5.651757 1.5791184 -2.5572612 2.4702845 3.6203384 -1.0363419 -4.7923665 -2.0293036 1.3518152 -0.17398313 -4.6392303 3.9533951 -0.0729471 -0.39724666 6.013877 0.534344 -0.3943445 -1.5479431 -5.004987 -0.57264066 1.6312134 -1.5875018 -2.325953 -0.50814176 -0.91439664 -5.5829434 0.9771571 2.4022603 0.19105214 1.8219055 1.8948889 -3.1121352 4.8508625 2.610164 -1.7626064 4.5757456 0.64559495 4.0825386 1.9720314 0.05884084 -0.052356973 2.147586 -3.4524424 -1.5082228 1.0816588 -6.6979804 -4.429697 -3.774991 -2.9585617 -0.9015993 8.034299 -5.317411 1.1976985 -5.360854 1.2898219 6.463189 2.4533012 -0.06447616 -1.122329 -0.37803042 -2.3495443 1.6051083 1.573853 -0.17941025 1.5784279 -6.802342 -5.4209857 0.4006147 1.5466467 -1.0241548 5.3118863 1.6778885 -4.520407 1.4005967 2.2876198 5.055443 5.3967557 -1.7938788 -5.621313 -1.3372848 3.7292404 -3.9095852 0.8371285 -6.935788 1.9321407 -3.2903857 -2.962163 4.4718738 -4.6865416 -0.33984867 -1.8493814 1.8000935 1.6853875 3.8165605 4.1372347 -1.8368251 2.768813 7.1198964 8.750091 -1.816659 4.9756403 2.6705387 0.61656713 -1.5337361 -7.0703287 -3.6853673 -4.312163 4.5568566 3.4240754 -1.8274468 1.2021152 -0.2748025 2.6660938 0.79025304 3.543123 1.6628059 5.764224 -4.114561 4.222356 -1.7454854 -0.09197962 0.38304758 1.1917076 1.9655731	1-methyl-7-nitroisatoic anhydride is a 3,1-benzoxazin-1,4-dione having an N-methyl substituent and a nitro group at the 7-position. It is a benzoxazine and a C-nitro compound.
16019993	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Thallium-205 is the stable isotope of thallium with relative atomic mass 204.9744. The most abundant (70.476 atom percent) isotope of naturally occurring thallium.
89824769	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Alpha-D-Glcp-(1->3)-D-Galp is a disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-glucopyranosyl derivative. It is an alpha-D-glucoside and a glycosylgalactose. It derives from a D-galactopyranose.
91972216	-9.392939 18.831024 9.760211 -2.0684652 1.7642937 -55.172405 7.151904 -2.217192 33.574722 12.352776 -1.1723188 -12.796084 -27.363558 18.091673 14.926017 -6.860486 15.70067 -25.423044 -67.145386 31.387794 -16.902351 -44.410583 -31.265757 -13.254672 -25.232399 6.4914455 7.19747 17.717142 5.0198684 -18.279955 7.2876167 -5.5078998 7.8881617 24.968632 47.84608 0.5368395 -14.302758 29.159876 6.280844 0.54570615 -30.176144 12.628774 -5.5927687 2.325972 -8.640812 -1.6106286 -2.957334 19.053904 -2.276906 59.609394 20.6243 -9.0647955 28.96563 3.909848 44.93356 1.0640286 -11.324889 28.682253 -10.650197 -5.3048134 12.953373 -20.01185 3.389326 15.711721 -18.365042 0.88340104 13.608445 11.84603 -1.2138637 -21.439512 1.8497354 12.421553 -32.386974 12.646409 -0.36449063 -18.890581 -50.05683 31.064837 -1.3786633 8.12175 -30.040854 -19.952337 -15.438941 9.257667 16.611263 -7.9104257 24.413073 6.34797 22.815716 -9.651208 -5.2983017 0.17690529 -0.90172756 11.37205 -6.632025 -12.678121 24.588707 7.7804723 1.937881 -11.201105 28.117739 -3.8350773 -38.32996 -1.5357878 26.207825 11.696607 -4.842964 1.5789435 3.8068285 15.703853 -22.029364 17.484022 9.42725 -4.8665953 40.84571 -27.116917 -10.716093 15.986361 28.95069 22.024328 25.502735 9.800334 -30.252018 -10.828803 19.65983 -55.959938 47.890774 22.532722 -35.77759 23.443478 0.026158575 12.219538 -37.22639 48.355118 59.457596 12.432834 13.390042 -10.190222 44.60307 39.542927 -22.446972 -1.4316355 8.734233 12.327007 60.96362 -21.84126 -21.414253 46.200317 -36.2182 5.1915803 23.529463 12.035479 -27.115067 12.532235 0.060060456 14.522362 51.48902 27.546051 55.820602 -13.489543 -52.691647 3.3973098 -24.901749 -1.2776098 16.543196 -7.335821 77.53238 23.431576 -32.592693 -0.5066355 23.574287 32.735657 22.327766 -4.733055 -9.250672 0.60172665 36.75819 36.733112 -9.4983 -6.66069 -30.20318 6.263822 -28.021002 0.99166113 2.607403 -10.673383 6.220663 -21.507254 9.898208 -2.3993444 18.905336 15.067758 8.138586 18.48533 3.9208548 18.798069 5.1556497 2.667117 6.674966 6.8746476 1.4922304 -4.8393803 15.399663 38.94392 14.086497 -2.401902 -6.0545774 2.2462168 -1.662408 21.68457 5.633765 -8.496793 -20.914934 -11.325428 -14.637386 24.500881 -5.6399045 0.44605893 12.584855 -15.855719 -5.8850923 -1.2250788 -2.5587769 26.259476 -12.020949 -26.361143 -27.564054 9.573654 12.325822 14.556911 -0.40719175 7.1587873 6.9370556 3.0330467 -6.582332 4.562271 29.412231 -2.8232722 -39.541367 -18.172216 -8.479701 -2.601856 -1.7391269 -7.871806 23.5101 6.6733685 5.6722627 -20.363104 -7.494211 -7.501449 10.26641 9.581075 -17.572956 17.566868 17.073515 23.893854 0.8805893 -40.635895 -17.119629 11.568632 -20.315208 -16.85808 5.727315 -4.5847764 5.78153 -10.531529 19.249308 16.43752 29.275715 -6.366872 2.9581947 -0.14474991 4.575422 3.10156 41.90376 37.595455 -5.7394686 -18.63147 20.950235 19.027544 -0.69040865 -7.788159 7.689653 2.6497405 26.985542 -25.093237 -16.564722 -11.440678 34.353207 9.287415 14.786425 -18.238914 48.857613 -5.79835 11.529454 -42.94121 -8.093913 -11.043891 22.842203 10.732234	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc is an amino heptasaccharide in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to alpha-D-galactose. It is an amino heptasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
6451142	-0.15208761 5.1363626 -2.0535505 -1.0018675 -2.1808147 -1.618318 -4.9646325 2.0687876 -1.7730484 3.4127378 6.130037 -4.302093 2.7327964 4.8289356 3.3864024 -0.77387255 4.5447993 0.5123087 -9.832397 5.096645 -6.9364157 -1.4084625 -2.9629602 -5.051859 -4.902272 1.1015824 -2.224555 7.29956 0.07593688 -5.1431375 -2.2672021 -0.9308167 4.9021516 5.024663 2.9568732 2.5887713 4.838336 1.6534289 2.3858354 -0.41498637 -4.014626 -1.187492 4.979285 -4.2228646 -4.540354 -1.4709476 6.61052 -4.248708 -3.8868365 -0.020978037 5.796939 -1.0679089 4.583328 2.1116548 1.3303721 3.0159662 -2.6886218 -2.9591186 -5.0042844 -1.2952532 1.0308325 -1.7188191 1.3600385 6.8449597 -1.8234445 1.4045396 -1.4492718 1.404997 -0.67028 1.8527716 -2.153568 5.2270746 -2.6436956 -1.5266063 -0.34679785 1.0183966 -0.3130287 5.474089 5.612813 5.790742 1.807728 -1.791876 3.6455991 3.5165195 -1.9973037 -2.242721 4.168892 -1.0790546 8.444288 -2.0076861 0.22886579 -5.1040154 0.19346672 0.66954875 -0.7112758 3.8455899 -1.4890884 0.16929394 -5.7987475 -0.12276148 0.7318049 -1.4614697 -4.275568 -0.9897938 3.738474 0.20565762 2.1421 -1.354833 -0.25121126 6.182746 -1.4572634 -3.102587 -2.4182603 -3.6866891 2.843937 -1.3197225 2.9268272 0.5425181 1.1156884 4.2830424 0.55051666 -2.240008 -7.0041146 -1.1689954 4.634356 -4.849486 5.1435537 3.3542066 2.3610253 4.5940986 4.8803935 -2.5254495 -9.400082 4.2241516 7.377473 2.3976672 1.3923291 -3.0038638 4.956027 3.1077135 -0.80501354 1.7863889 3.440151 4.701042 6.077841 -6.747786 -4.6490803 5.342021 -5.5420623 1.3628284 4.920177 -3.0838442 -8.70595 1.6608244 -0.66317046 0.036964897 4.661737 2.0408988 0.5167099 -5.2378364 0.43477404 -1.283818 -7.794099 -0.5060901 -0.8061005 -5.392316 12.15643 4.7375436 -3.9468446 -1.3297077 -2.3445814 -1.4920487 5.691887 -1.6153535 4.778429 -4.358756 2.280868 -1.7135472 -3.0253952 1.544231 4.2750764 0.08868803 -2.6301694 -1.6880511 5.9236445 0.7883472 -6.3914657 3.8012867 -1.8198202 -1.2469501 9.98609 1.9423562 -0.6096326 -4.358503 -1.1096272 0.24731074 3.6454134 -3.9376383 0.021980051 -0.3778835 4.1298976 -6.403908 5.3959656 2.4829118 1.9728614 1.5664737 0.5887804 -4.045308 4.475537 2.8503892 -0.16722608 7.0329313 3.7968328 1.6378564 6.135581 2.5619287 -2.9939096 3.916478 0.26241422 2.141324 6.442544 -11.638962 -4.0909934 -2.7048821 -6.655644 -2.2814 2.5115054 -5.558391 3.2537315 -1.7409347 2.139115 7.0132465 3.6215239 -0.2407434 -0.6190744 1.2259898 -0.11435078 1.9331435 0.444301 0.13420253 0.6343241 -7.825275 -4.22334 1.8928658 -3.5798945 -1.71909 3.6556654 0.3859524 -6.6306124 -0.46092534 3.162031 4.4656568 6.7731194 0.4953432 -3.339877 1.3803631 2.6548645 -4.4297485 -0.49071452 -4.797474 -3.0946918 1.0505309 -5.689261 2.854559 -5.059698 -4.4016395 -0.76250917 -0.49698386 3.1161704 2.1518116 0.22500573 -0.4619543 0.61948824 7.008385 10.318076 -6.42754 1.6076291 4.298663 -2.767895 -3.5193088 -5.786841 -6.828248 -6.9754024 4.0819373 3.250227 -3.1848392 -1.3585191 -1.2143707 2.7331955 -0.3433914 2.7891448 1.3486629 4.7894273 -4.1943703 3.4907048 -2.5279007 2.0250387 4.2565503 1.5688951 1.1085385	2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-1,2,4-triazole-3-thione is a member of the class of triazoles that is 1,2,4-triazole-3-thione substituted at position 2 by a 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl group. It is a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, a member of cyclopropanes and a thiocarbonyl compound.
3040629	1.0657061 4.867366 -0.76601744 -2.067679 -2.0481894 -3.0917315 -4.9877257 -0.5905798 -4.9813466 1.7595323 3.924864 -2.977643 0.2063965 3.7549324 -0.24208318 1.0813929 3.3728156 1.0925245 -3.5596995 4.4920635 -3.7217622 0.63221395 -1.0481803 -3.594382 -2.347332 -0.88797396 -0.38923392 5.548151 -0.4404131 -1.8964987 0.46325794 -0.33614781 0.78434825 3.1473267 2.4037886 0.5156112 0.5153925 0.8926609 -0.37901786 0.6633121 -3.5052028 2.8355587 3.2703497 -1.0548743 -1.1490462 -2.5680513 3.301379 -2.1118248 -1.5910132 1.8788812 4.8808002 -0.22550857 0.009990782 -0.17576241 -1.617086 1.2014551 0.58166 -0.75447655 -4.0977626 0.08160888 -0.36490917 -1.2596265 -0.30802086 4.9549184 -0.51585174 1.6368448 -1.0768769 1.4378905 1.4320133 -0.4423254 -2.0169034 5.2990685 -1.9445075 -0.9403868 0.2523399 -2.2966483 -2.8751655 6.8553433 2.5408459 5.4823737 -1.718717 -3.0070825 0.17436105 3.425397 1.2682978 -4.0830693 1.51886 -2.8157332 8.53814 -1.5818387 -0.18649732 -4.0001073 -1.4941463 3.7957678 -1.4441781 4.3610454 -2.1895745 -1.1432731 -4.078473 -0.8148147 0.013794366 -4.5245547 -4.199127 -2.9436524 3.6954117 0.9533522 -2.2648644 -4.595888 -1.8443105 3.7616491 -1.1969643 -3.8631904 -2.3120341 0.17106737 5.3463597 -4.0735865 1.9376019 1.0080448 1.6200995 2.267803 -0.58837044 0.5987535 -4.778438 -2.1042888 6.148266 -6.2869368 5.701886 3.1071622 1.4324706 2.0779316 3.947444 1.2022241 -7.9703126 4.650268 4.94346 1.6105663 -0.09181832 -1.9674952 1.4220725 3.04724 -1.9644902 -0.4528043 0.55341697 3.7625284 6.044003 -3.6341631 -1.7321416 3.7586348 -2.2587771 2.5276484 2.054323 -1.5648038 -6.7466044 1.7346523 -0.016156085 -0.91488075 2.870185 0.42578727 2.70501 -5.8568206 -2.8850248 -0.7980017 -4.8549743 -2.7289162 -0.835724 -3.6937158 8.749438 3.6154191 -2.0455987 -1.999555 -2.40985 -0.24614197 3.4987955 0.1685105 1.6592264 -2.3750463 1.3125033 2.5773242 -4.6884885 -1.1435009 4.831401 0.47079504 -3.469967 1.1607478 4.3147297 -0.72080743 -3.149824 1.4920849 -0.6867757 1.0542785 5.380151 1.3861074 2.705285 -4.4106708 -3.9561718 -0.9106006 3.9703774 -0.10711382 -0.45853788 0.84260786 1.8455416 -3.2073574 2.7691486 4.1050158 2.1396837 2.025761 1.709945 0.58498985 2.1325665 5.057734 1.1892474 1.5219669 -0.18518236 0.63174474 4.4367104 1.5355421 -2.0908432 -1.2359536 -0.7714963 -0.16387516 4.394621 -4.352803 -3.0873415 -3.1590703 -5.3671503 -1.0704013 2.0384748 -0.6385363 -2.088683 0.58254075 -0.32465652 3.8482537 1.078662 -1.0375483 0.03068272 1.8950887 -1.5111874 1.2066245 0.10079015 -1.8648479 -0.28289327 -3.6907268 -3.2082682 0.3120594 -2.8796058 -2.357026 1.7076962 0.73987675 -4.2446237 1.061784 2.1493318 3.8644772 2.6015563 -0.5484063 -2.496428 3.097616 2.913612 -4.826447 0.70010495 -2.5945292 -4.601286 -0.2804773 -4.0140653 1.4630048 -4.6125317 -2.091258 -2.3747962 -0.4189044 3.4345014 3.0134742 0.37994844 -1.7289813 -0.23146372 4.524755 7.061877 -4.333399 -0.24679591 -0.22383514 -1.7977662 -2.5449457 -7.2252026 -5.2501497 -5.388167 4.001713 2.564958 -3.0563297 1.5517086 -2.0733256 3.4881227 -0.8318602 2.5405052 -0.4561108 5.9484754 -2.0106597 0.067524165 -5.507016 0.110942364 -1.4719373 -0.3114751 4.542217	Methyl (R)-phenyl[(S)-piperidin-2-yl]acetate is a methyl phenyl(piperidin-2-yl)acetate that has R configuration alpha to the carbonyl group and S configuration at the stereocentre bearing the nitrogen. It is an enantiomer of a methyl (S)-phenyl[(R)-piperidin-2-yl]acetate.
590836	1.6450841 6.2164855 -1.5005413 -8.767883 -0.64995474 -7.4955673 -4.971733 5.7754316 -3.3329651 2.483209 4.472812 -10.026355 0.16761494 1.1677908 -0.7935065 -3.6605005 -0.21880373 2.3665419 -10.485592 1.3012611 -6.895849 -3.0726914 -0.91116285 -12.49689 -2.8445067 0.8940809 0.22671175 11.503773 -5.6344237 -6.5500507 1.283511 -5.287446 -1.9359955 6.1550007 7.00884 6.141218 -2.1419103 10.370176 -4.1402397 5.5779896 -2.7475367 -3.1085505 -0.070462406 -5.8030834 -10.143675 -3.3587456 1.0479069 2.2616534 -0.4873664 7.749969 9.685118 1.2939371 4.0672145 5.395261 2.4313269 -6.530654 1.042981 -4.380108 -1.8948473 -2.5174296 -3.0350037 -8.711248 1.8137227 11.375623 1.8084631 3.7699094 2.0991678 0.68149936 2.0783944 0.92537 -1.4023863 3.6039243 -7.6432447 3.9068544 -3.8172102 -0.31716827 -6.823897 8.115999 4.6781178 7.787409 -5.2586746 -1.5259132 -0.13882515 5.6650515 0.8460655 -3.5899415 1.7088994 2.007471 15.354094 -5.1510506 -0.86000955 1.1399091 2.4626746 1.047313 -0.21570861 0.8335246 1.4320714 -0.24956924 -0.7843851 5.307706 1.7955699 1.7279181 -4.7336187 -2.3571076 -3.7907424 2.4802952 -0.6726181 -3.4013155 1.4777629 8.080485 -4.1018167 -1.1850303 -9.913745 -0.038984135 3.362608 -1.4702604 1.8364971 5.016938 3.3391457 9.940562 7.245512 2.4846148 -7.0636816 -0.09573507 3.5916018 -14.170551 9.825832 10.759613 1.8096647 3.5053089 13.947207 -6.0801 -8.209067 6.241126 5.577931 0.7685475 -0.0794532 1.1553493 11.559629 3.0560157 -6.7543397 0.051165406 -3.5364585 4.380196 11.4058 -16.190256 -4.5797176 8.157626 -8.54345 1.5565299 4.9213495 -2.9773548 -10.237229 4.937424 -3.2027547 0.8262943 4.868858 6.770738 10.718158 -4.6665597 -7.9244285 0.34560424 -5.898888 -7.112041 5.8465285 -1.6193396 10.361622 8.7683525 -7.647177 2.5111432 2.8200521 8.347041 1.7372804 1.6293716 -0.8199544 -5.099328 11.271219 7.1279697 -13.78858 -13.05032 5.796053 0.27801725 -6.167761 0.78246367 6.328758 4.2760367 -5.6200113 4.790758 1.7376213 8.861428 5.1357393 9.124096 -2.075922 -3.106953 -2.6640368 -3.1644468 3.2546864 6.65256 3.1397595 1.8986064 -6.8150964 -3.773992 2.046192 7.221325 0.46660525 -4.5480857 3.1980913 0.22971237 3.7401772 3.6453588 -3.520364 -1.2324601 1.8596797 -6.253162 1.2564933 1.7026762 -6.602196 0.23416749 6.7373414 -2.073704 -1.2282982 0.605549 -8.019328 1.7257696 -17.700922 1.5930853 -0.88190514 1.416877 -4.6765876 4.373836 3.037249 7.5010014 -5.5011473 -4.9146233 1.5428076 1.0951592 7.3671284 -0.07940088 -2.6239913 0.43804678 -1.9564924 -0.54819113 2.52606 -0.80260915 2.2237835 -0.098525226 2.8460505 -0.43326992 -5.5884085 4.6084466 6.2913857 1.7931541 1.563907 -0.11461417 -2.6604655 -2.2113054 4.504251 -6.3574815 -1.9819748 -3.3195117 1.1720597 -3.9205353 -4.0940914 -2.193787 2.904266 0.24212933 -1.1574848 -2.523757 4.146221 -0.9787944 -0.8728334 -6.129386 2.145497 6.4225507 7.5454674 3.7263114 -0.05487305 -0.84074444 2.7903087 -3.2738736 -8.735069 -3.757024 -5.2114825 2.0542815 8.247561 1.5151471 2.7535975 -2.1171577 5.99067 2.9549503 8.000262 4.0644083 8.024646 -4.6569977 2.4626336 -9.402199 3.0811548 -0.6930309 1.6593759 7.3311825	Diisononyl phthalate is the diisononyl ester of benzene-1,2-dicarboxylic acid. It has a role as a plasticiser. It is a phthalate ester and a diester.
25243080	-3.094449 1.0442986 -3.7344434 -4.0046415 -3.2747397 -7.3344336 -5.924106 1.6437688 0.06404512 4.3774576 10.158356 -10.136562 2.930033 15.624038 9.929697 -0.7287694 7.487568 -1.6396561 -16.069157 1.8654646 -0.8219588 -7.861766 -3.5737948 -9.143626 -2.048473 -1.8416917 1.418564 16.350058 -1.6746707 -1.7322102 3.1965659 -2.7959273 6.4596987 4.4302 5.2206483 3.674432 1.3385779 3.7097542 0.8067843 -6.1233287 -0.11785099 1.4833792 -0.15392876 -9.950944 2.3052773 -5.9006696 7.7142153 -5.7178426 3.3790996 10.340959 7.7029066 -5.6555543 7.8618755 8.276736 3.6297133 3.5704393 -9.30909 -2.8907483 -4.437495 -4.3932095 -0.6130974 -4.1344576 -3.6965833 8.926449 -2.8447838 -2.8500178 4.7054987 1.2701135 2.9320474 3.8030381 4.801993 0.12419048 -5.1921673 1.3910036 -1.039939 -3.87131 -12.003028 12.286709 10.861568 2.7576873 -2.0302312 -2.8366904 -1.6601596 1.3763344 3.045315 -2.9852204 -0.7669475 -6.873323 12.359656 -2.7832012 -2.1980727 -3.5003376 3.58686 -0.56705856 0.06598638 1.7239276 4.6593986 1.7918776 -2.1464353 -2.9859488 3.9006815 -10.392234 -11.871799 -3.6829736 4.5287495 4.99165 -0.93055904 -5.525972 4.7363973 0.28890535 -3.8599448 -0.6136441 -6.5143447 -2.8561518 6.8048058 -8.354802 -0.97541755 0.8450322 6.236127 11.358402 6.9732423 2.255926 1.7833159 0.3165058 8.835141 -14.624259 9.278319 7.651924 -6.6452236 5.9809766 3.1485796 1.4720125 -14.229698 3.6547356 15.336675 6.7965446 -1.2792208 0.15271944 12.53526 12.664227 -7.988209 -2.3508112 -2.7088757 7.341996 9.282578 -16.751123 -1.8545767 -1.2432158 -13.0882435 2.5100174 2.2705743 -2.1608198 -19.796143 6.056146 0.52090305 1.9623657 9.933534 4.8997188 6.213913 -10.363607 -11.496493 2.0302646 -1.4310797 -7.8674893 7.118248 -2.032628 9.602794 9.952749 -5.8096995 -4.535641 1.1715684 7.782279 6.4621625 -0.31641805 -2.604399 -3.265967 7.3257303 8.489349 -5.426024 1.9298444 2.4969046 -0.8228901 -12.511117 -5.55548 7.2662716 -2.7826197 -6.609103 1.544555 0.8978352 2.3408403 3.1498768 2.792722 2.9772696 1.1400927 -3.848094 0.8178951 6.257635 -4.400835 1.1750859 2.2435308 4.661132 -5.9584002 4.2406483 5.527872 -1.3162766 -2.1381955 -0.9123749 -5.4301786 3.8729656 1.4282379 -4.899385 5.6445055 0.57981336 -7.691028 4.9312944 3.0097728 2.9845977 2.3244176 1.1128776 -3.1381245 4.5473037 -4.722439 -8.302538 2.1731193 -9.293902 -1.1639813 3.8245275 -1.3952982 1.8736006 -3.3470814 6.0693126 7.5006266 2.062182 -4.064518 -0.21510893 1.231349 -2.356618 -0.94745904 -4.001129 -6.081849 -0.058998205 -5.123356 -5.073752 -1.710532 0.9503852 0.6712601 4.000485 0.13419658 -4.201103 1.9661798 1.5760278 8.147682 3.3988361 3.1042774 -2.7911294 -2.9116144 4.1923623 -9.936896 -0.67904866 -5.1199875 -2.7741632 -10.134152 -6.6152916 2.8159196 -10.439517 3.4768658 0.5115564 4.3920755 2.8160818 5.2031145 1.0515583 -6.629503 1.9715649 13.215905 9.041526 -2.3115907 4.5389867 7.9655533 3.615603 -0.59295315 -16.989714 -0.5104772 -9.3879385 6.5600233 8.851985 -7.902055 0.94511664 -0.6115079 12.546338 4.1595497 3.6471605 2.5750782 10.676484 -0.31087095 1.7186444 -7.6623583 2.3563552 -2.8128114 2.5404797 5.923738	Lespeflorin G2 is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, a methoxy group at position 9 and prenyl groups at positions 2 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether.
11984819	-0.56584 3.3906615 -3.6658554 1.0121925 -2.9055195 1.2485127 -0.71670794 0.59858346 -6.4145594 7.286407 3.2515285 -1.5932388 3.7554908 1.3246493 2.7092714 -5.8013005 1.3772087 -2.6686141 -4.2205315 4.656478 -2.917818 1.0088043 -4.858179 -1.4496418 -3.247041 0.4849112 -2.1677086 1.3504256 0.45497006 -9.531974 -4.2276835 0.6655284 -2.208274 6.1788535 4.8321896 0.9780975 1.018575 6.6210194 2.4360807 1.8912903 -1.7027361 -0.7036381 3.4420145 0.13206577 -4.9526057 0.46992934 3.1676803 -4.7001815 -5.7253647 -3.0548596 6.858161 -2.870097 3.8969107 2.333311 1.9517279 2.6827402 0.0010244995 -0.791821 -2.5916152 -1.0869015 3.479407 -0.927876 0.8329678 7.4337015 -4.7800713 5.5235686 -1.583953 -1.0194882 -0.62241095 0.1656184 -0.9593863 4.4791117 -7.108961 -0.8595681 -0.90389025 -0.39474928 -1.249527 0.001420782 4.1150084 4.01285 0.7492683 -0.40790513 -0.19968341 7.15296 -0.7194667 -2.7622018 3.2156243 -0.2846768 3.3420815 1.1123029 -1.9671161 -1.8831819 -1.2255709 1.197149 -4.483024 2.7040393 0.8828546 -3.94875 -0.9875064 0.2254599 1.3424343 -3.636707 -2.009638 -1.2876544 -0.3413672 1.0792631 0.6636481 -0.90044034 -0.34778702 3.8170943 -3.498406 2.1153774 -6.4653225 -5.1968756 0.4578178 1.4973223 -0.35204327 1.2683904 -1.4922156 4.3256545 1.2830466 -1.3849267 -2.4095302 1.7900236 2.464674 -6.415896 5.1728806 2.9582152 2.159305 3.1496587 4.9628816 -3.5530941 -6.410747 2.0276725 2.3506231 -2.768634 1.8664473 -3.4832563 3.6510997 -1.6750934 -3.0517054 3.2207677 2.9183266 2.455009 4.7518115 -2.149046 -2.7265944 2.5816846 -2.9876971 0.8695637 0.2554891 -6.813003 -6.6991453 3.0698242 0.43842587 -4.3574395 0.102970175 2.3365207 2.4133599 -2.8017523 0.3697734 1.1183991 -5.493961 2.1518924 -0.22239676 -2.3832536 7.0103545 5.3224764 -1.4690772 1.7770709 -0.69901025 -1.8203418 2.563071 3.0581417 3.9876907 -3.1406689 6.959272 2.473159 -4.0512714 -1.4295907 3.6434107 1.0656533 -2.290626 -2.127292 3.2641346 1.5677841 -11.205435 4.6702385 -0.001824826 -0.46779954 10.396168 3.6892655 0.10508901 -4.1269503 0.45472652 0.61586124 8.615418 1.5480831 2.9861968 2.415609 0.79705215 -3.8706741 3.0669203 3.3108487 1.387115 -1.9306114 3.0740514 -2.4881985 3.4036663 4.511712 -1.0482256 7.6612587 5.2379837 0.34612048 9.962571 0.66636425 -3.1642632 3.612793 0.9717928 0.993636 1.8895488 -6.1315475 -0.69831896 -1.2437255 -8.622084 -2.1906743 1.9087873 -1.035653 0.616006 2.3612514 3.2894866 6.291688 0.4696406 -1.1559563 3.91683 3.5124812 -3.3781383 -0.30777785 -1.880278 -2.8769755 2.466894 -2.890348 -2.994823 -0.28222284 -6.938182 -4.4612074 2.0052116 -0.31943387 -8.3603 -1.5038531 2.878341 2.9305542 5.11726 3.8645198 0.48579577 1.8032224 3.7924774 -3.2333448 0.7096262 -4.087791 0.3812251 -0.12904254 -3.876978 -0.9954947 -2.7581682 -1.5354114 1.9601597 -0.32739583 4.528533 2.7156246 -3.8641243 1.3861811 4.1922646 5.281465 5.4006042 -6.5950737 0.3234092 5.6236777 -1.5804615 -5.816621 -5.470911 -2.8214388 -4.2680097 2.9323764 3.5070481 -2.8261883 0.6125088 1.9480073 0.9961765 1.3504539 6.1392407 -1.4360876 4.122029 -1.8441446 1.064931 -4.5187345 -0.063855246 5.7010894 5.408784 0.39037567	1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid is a ferrocene inhibitor of the synthetic exo Diels-Alderase catalytic antibody 13G5, where the (dimethylamino)carbonyl group represents the dienophile and the carboxyl group represents the side chain of the diene. It has a role as an inhibitor. It is a member of ferrocenes and a metallocene. It derives from a hydride of a ferrocene.
135771859	0.7274488 9.187204 -4.137759 1.2058272 0.5458413 -10.17189 -6.7144265 5.456827 7.672199 3.6086462 4.9121847 -8.482142 -4.6708117 14.448297 2.1841831 -3.7396333 3.0438569 -1.1000631 -17.513924 4.372363 -6.6705666 -6.5135975 -13.455824 -3.6739023 -7.671803 1.4360425 -3.1934476 5.441902 3.798929 -4.537874 3.7534554 -2.1320925 6.0594196 8.854276 12.843962 -0.42004538 0.2090169 4.087403 1.6237346 -7.4205947 -4.247935 -0.34073645 -0.93972015 -0.96413136 -5.5197477 -0.8456672 4.8665953 0.47477528 -1.4363363 4.5775237 8.876154 -5.382504 5.46357 7.394366 4.8620443 -2.1366415 -2.437022 -1.4648756 -6.3294725 -1.5363292 2.110703 -2.513646 1.0441867 5.2249923 -4.4843903 -1.7205546 3.356934 6.179217 -0.8349788 -1.8635027 1.9218841 -1.1822187 -5.037466 -1.438355 -0.46424496 0.9450569 -5.751683 5.897242 6.807784 2.0695798 -4.48051 -8.156557 2.4481204 4.933188 -3.9516988 -2.3636074 5.784148 1.5942706 3.7711678 -5.4571843 -0.81474364 -2.5478506 0.951864 -2.8718865 -7.163862 -0.28345007 3.0968504 -3.682749 0.1883823 -1.3058527 3.5716553 -0.32197103 -11.725146 -0.94839156 8.670385 2.160043 4.9386644 3.1973886 0.36830962 3.15826 -5.0202193 -0.048331402 0.8394316 -3.8085601 14.638398 -5.1842337 -1.453773 0.0023771524 13.670036 8.258996 7.5265684 -0.2957481 -13.903652 -3.710021 8.118868 -8.893528 14.002014 3.723405 -4.78308 7.313282 -0.51259357 2.4137363 -11.613467 6.0509768 17.777342 2.4941134 7.9768147 -1.1059424 9.828925 10.904971 3.829927 -5.8305125 5.463779 9.016645 8.452707 3.3656802 -3.9705775 13.463418 -11.985896 -2.769225 5.8084574 1.7372555 -14.531602 -1.4337162 0.37006724 -0.90021485 11.358221 3.746869 2.8411217 -5.032168 -4.668653 -1.963897 -10.38711 -2.2618656 4.1944585 -8.408078 15.626173 5.202257 -5.3810916 -3.1539826 1.1234177 -1.9416506 8.418383 -7.7638907 1.9458587 -1.3626152 5.093248 0.8975643 3.9754105 6.334012 -4.932217 -0.4215908 -2.0690691 -2.8491774 5.4206557 -3.5246027 0.7281658 -3.0178652 4.876956 -5.017189 9.8125 -1.195006 -3.5327973 1.8240205 -6.944306 3.747297 -0.8275072 -4.9400783 1.5219088 -1.043603 3.1696978 -3.6282258 3.9631667 9.369416 5.56586 1.3934191 2.2258945 -6.054998 5.303318 2.9480631 0.45302963 3.9129148 -0.5738455 4.1004143 1.8578033 5.3675203 4.4480305 4.0816956 -1.185479 -4.067328 1.3525097 -16.67364 -4.2902493 2.046869 -4.9202375 -6.618432 -1.0622325 -10.338405 3.0977442 -4.1617064 -1.816954 1.7565663 2.285643 5.180749 -0.53752416 -0.12916352 5.088792 1.6411612 -0.35348052 -0.91390675 3.5290844 -12.7472925 -8.818851 0.23665917 3.2254853 -1.5097653 6.641032 -1.3857114 -3.2435236 -2.6473455 9.35612 2.849849 4.798889 6.8910885 1.7145731 6.403174 2.8587704 -12.395852 -3.685381 -3.8658886 -3.7575526 -2.3419945 -3.0313725 3.508144 -5.0405273 -2.4270818 0.18684418 1.6355389 5.6030893 2.4371169 2.3035371 1.4402785 4.0135245 3.8289826 13.880295 1.786759 7.791059 -0.37755275 -2.9758332 1.394441 -1.471388 -6.8107595 -2.174891 2.0339901 4.058832 -7.3278213 -7.6838613 -5.754224 3.4005454 -2.2895992 1.8927128 -1.8618609 11.833759 -5.325733 2.938555 -7.6421237 0.43546167 -1.8039429 1.3114808 0.00815995	8-bromo-3',5'-cyclic GMP(1-) is an organophosphate oxoanion that is the conjugate base of 8-bromo-3',5'-cyclic GMP, arising from deprotonation of the phosphate OH group.
470	-0.34631446 1.6064259 -1.5341994 -1.3515859 1.063592 -3.1688693 -0.54735583 2.3452404 -1.2111417 0.5359537 0.43770206 -3.8315787 -0.7875501 -0.88416094 -2.1937861 -0.59370756 -0.9495611 -0.5068164 -4.2804513 1.6571004 -2.3499277 -2.6196966 -1.8934411 -2.617729 -0.39411288 1.3947027 -0.38469607 0.42845258 -1.2692487 -2.4928806 0.2968521 -0.62315774 1.3295851 2.3349957 1.3821253 1.4404538 -1.7721924 1.9737567 0.42303824 2.667545 -0.9660071 -0.235294 -1.0283419 -0.15313178 -3.590612 0.824602 -1.1107593 1.6428839 -1.1361 2.030666 0.3350209 0.50958025 -0.27714878 1.159297 0.8128122 -0.15237348 1.315313 -0.26938814 3.106892e-05 -2.3156402 -1.3160219 -1.5520743 3.6809466 2.9564683 -2.099659 1.8983228 1.440315 1.4260328 -0.7404496 1.4092786 1.0250223 2.0282564 -2.6320796 -0.029042464 -1.654036 -0.41901135 -1.0400808 1.2593489 0.5707141 2.7583349 -2.9984908 -1.1972469 -0.46112126 2.4611607 1.4984267 -1.6526644 0.23273739 1.9025894 2.6937513 0.048679844 -0.8783813 0.42466918 -1.0613521 1.3893316 -1.1319839 0.54587185 -0.08578114 -0.94919705 -0.67981833 1.3055264 1.4898375 1.5375519 -0.98703533 -1.1809201 -0.3839396 -0.9195256 0.03704092 0.5248789 -0.27129343 0.8920202 -1.3360233 -1.054003 -2.2910736 -0.11590496 0.6596186 -1.3943017 1.3677137 1.2099559 1.4127516 2.2833357 0.53919804 0.6931471 -3.393665 -0.14022443 -0.3769923 -1.4002898 2.8765578 3.0618138 -0.79987514 -0.039162815 3.4986231 0.14184913 -1.0179491 2.0277138 2.6745083 -0.2943708 -0.8922065 0.67259806 5.0543475 -0.150885 -0.5048173 0.2706044 0.84744215 2.1724815 3.7104418 -3.5026033 -2.563075 3.4854882 -2.7429464 1.170929 1.6213002 0.014133811 -1.7147641 0.9520461 -0.58375484 1.7664123 4.152409 2.1405575 2.033095 -0.47409552 -2.2733269 -0.041737616 -1.404652 -1.9749033 0.46027482 -2.50019 4.373034 1.4357564 -0.69593084 0.060863502 -0.09120767 1.4365373 1.1489567 -0.5146998 -0.025728352 -1.0789312 5.10027 2.0919306 -3.5547469 -4.3559747 1.8305197 -1.3358078 -2.612102 -0.75225157 3.403728 2.3705063 -0.40656802 -1.0414215 1.9426543 1.2518939 3.2459676 2.6631777 0.80509657 -2.0231307 -1.6070114 1.3786237 0.012191072 1.5816977 0.8766604 -1.3023605 -2.8034132 -1.1724995 0.9614344 0.90624106 0.49077874 -0.6117178 0.890893 0.3674784 1.3205214 1.0937409 0.25589877 0.80445194 -0.21083975 -0.5063622 0.9979336 0.763027 -1.9704174 -0.66416067 1.780667 -0.11484763 -0.8824054 0.95154977 -1.3197345 2.1104887 -4.68924 -0.57912743 -2.8861775 0.33475733 -2.268498 1.6817657 -0.17356159 2.1514988 -2.4474332 -0.94031745 0.5384736 1.3100946 2.3112597 -0.17258188 -0.05663103 -0.6909421 -0.013237178 0.23828326 0.19438154 1.0059807 0.88341826 -1.8284489 -0.42818695 -0.7385559 -1.0581368 0.5025755 2.5421631 0.8244699 -1.0201454 1.5314617 -0.76088864 0.18949579 2.1262805 -3.6301024 0.6944508 0.3610555 0.15728183 -2.2121346 -0.1141502 -0.39995876 2.0942473 -0.07445288 2.9072442 0.5609028 2.0305667 -1.0172182 -1.785906 0.80922174 1.58539 0.8249677 2.56078 0.55037993 -0.5907479 -0.97666436 -0.70359695 -0.62341225 -1.8603246 -1.9408815 0.3438372 -0.28378448 3.0602226 -1.957116 0.7216259 0.70059645 1.3029867 -0.48533624 3.740893 -1.3646792 2.2071445 -1.3403413 -0.5351728 -3.418472 0.5285396 0.54413646 1.1416608 1.8236876	2,4-diaminobutyric acid is a diamino acid that is butyric acid in which a hydrogen at position 2 and a hydrogen at position 4 are replaced by amino groups. It is a diamino acid, a gamma-amino acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid.
45266869	-1.2111332 2.2605324 -1.1696665 -2.7085674 -0.6597786 -3.1000597 -3.3778236 1.225247 -0.90129244 1.0962828 5.126877 -6.922 0.66595924 8.594972 2.5530758 -1.998821 3.1754103 0.36123025 -8.58818 4.358513 -1.5594263 -3.1915486 0.07226443 -5.423686 -1.48064 0.83569854 -0.33602405 7.074195 -2.2470684 -3.023444 1.4750084 -1.394128 2.9943447 5.009696 1.948925 4.620632 -0.71687067 4.5515957 -0.07243923 1.040162 -0.7235513 2.0940676 0.23799899 -4.827381 -1.8400728 -3.0968983 3.423712 -2.594625 1.5496371 3.9146564 3.7277913 -1.2753943 2.594853 4.583747 0.8177643 -0.31990936 -1.0475891 -3.0901215 -2.516748 -2.2105176 -1.913797 -3.0340402 -1.2081434 4.959906 -0.11188825 -1.6524972 0.13959806 0.70473766 1.7529018 1.6696488 1.2581097 0.9676546 -2.1187088 0.9125758 -1.0522491 -1.6706991 -4.818949 5.7063155 4.6906924 5.0298247 -2.0415692 -3.5616589 0.048047453 1.0451832 0.9401695 -0.7180568 -1.4879947 -0.9583411 7.2368145 -2.4103427 -2.2251482 0.82237315 2.9677453 0.6010257 1.9023932 1.7734065 1.9681001 0.5760065 -0.124057636 0.3788605 0.64235234 -4.179806 -4.7870264 -2.6880147 -0.778784 3.2251968 0.48554456 -5.3040767 2.4847596 3.023844 -2.1790464 -0.3854615 -5.62542 -1.8683903 2.9239032 -1.9071177 3.2543569 1.4341357 0.69965124 3.7815406 3.821641 1.3817174 -2.9450324 -0.7565701 4.1253376 -7.4316325 4.987965 2.9458375 -2.4502313 3.0301743 5.101423 0.11335973 -6.2260385 2.49412 6.157866 1.5654029 0.7930643 1.1577195 6.7793903 4.3881364 -3.9878528 -0.20812097 -2.8833418 2.5637999 7.352864 -8.765313 -2.6249628 2.9304063 -4.9895988 2.2758298 3.6709085 -1.7575142 -9.395183 2.2371428 -2.64471 2.3845732 4.9964094 3.2693214 5.238492 -4.533997 -6.6987095 0.70280695 -2.9117897 -3.4519982 6.06063 -2.5928607 6.3665853 7.149461 -3.336313 1.2340946 2.900683 2.90772 3.2142138 -0.028572746 0.57315725 -2.1288114 6.631058 3.8803902 -4.732183 -3.0230482 4.531646 -0.123054035 -4.0144806 -1.0760376 4.5405235 -0.11992259 -5.063232 2.1927097 0.80275494 2.8151047 2.9499705 2.2093234 0.098929465 -1.9936303 -2.3337939 -0.42326063 0.48265058 -0.6464925 1.5882404 -0.75228316 -1.663878 -2.6248212 1.9288274 2.816871 -0.035694066 -1.7493023 -0.638479 -0.29961193 3.3099506 2.2221994 -2.4580631 3.2729173 1.3906748 -2.1035562 2.7532752 -0.1512236 -3.1986518 2.6162188 3.2742248 -2.0279737 1.2045887 -1.9174895 -5.2850294 2.3314223 -8.047844 -0.4837169 3.6813662 0.4853183 -0.90947497 -1.1137911 2.5719047 5.7106237 -2.537631 -3.713112 -0.54921556 0.872537 1.6246009 0.14992088 -1.3364472 0.07681747 0.29068702 -2.5671585 -0.9851097 -1.3168286 1.2194251 -1.6159053 3.0813427 -0.3887274 -2.4689934 1.6440448 0.2770697 2.1918864 2.435965 -0.6312534 -1.6160042 -1.530194 2.6655495 -4.1511145 -0.77955925 -4.5552897 -0.83788 -4.167497 -2.6985645 1.9881546 -2.1878536 0.21200684 -0.5901213 -1.3887088 0.563757 0.7939648 -0.09679094 -1.6676197 2.5647242 4.769432 5.1882443 0.016524445 1.5156176 1.4391931 1.8733282 -1.7320113 -6.82435 -3.3431497 -4.927364 3.0967674 4.4592175 -2.117117 3.4973204 0.51037395 4.621145 0.2495361 3.5400307 0.61996067 6.064085 -3.0952485 0.8327559 -4.1249437 0.13844424 0.20111138 2.284027 5.6425376	5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid is a monocarboxylic acid consisting of valeric acid having a 2,3-dimethoxy-4-methylphenyl group attached to C-5. It derives from a valeric acid. It is a conjugate acid of a 5-(2,3-dimethoxy-4-methylphenyl)pentanoate.
14655552	-4.1515393 6.6563525 -0.2101995 -1.981861 -0.772797 -16.56518 -6.4393916 2.02248 4.01998 2.3238437 6.7099943 -9.812049 -5.026834 13.829622 8.242217 -2.352276 6.796627 -2.9721453 -20.19535 10.271218 -6.0935555 -8.758402 -2.8085096 -7.4196434 -2.1342263 0.15330997 -1.9101324 8.956499 -1.8795965 -4.53951 -0.19508974 -0.848129 6.4478784 7.177398 7.134064 5.4386635 -0.24519853 5.072837 3.613948 -0.52019775 -5.948868 4.4664254 -2.6204517 -6.5070233 1.0671376 -3.2179797 7.7957745 -3.241854 0.90335405 12.967804 9.400501 -1.8646305 5.9222255 4.558084 4.342701 2.3237321 -6.6749415 -1.7052069 -6.2241397 -1.537875 -0.82571465 -5.108071 -2.528953 4.0375757 -3.267342 0.53655386 1.7389752 4.121555 -1.1733615 1.8143237 3.1677375 1.5662388 -5.2518125 2.6305792 -2.5363705 -6.333757 -13.75397 15.102688 6.5296664 9.5936365 -2.7765362 -8.673186 -0.7630111 2.2278843 2.3763804 -2.479612 1.6255124 -1.9928613 11.550981 -4.6767297 -2.5085452 -8.237966 -0.9855304 1.5948482 1.987589 -1.2197105 3.7159348 1.5758914 -4.00558 -2.103369 1.2952237 -8.059549 -11.081934 -2.568193 8.024024 4.1121154 -0.5869589 -5.578393 2.9541273 0.5797483 -6.4647007 -0.1748782 -2.0101247 -1.8473785 12.466326 -7.732314 -0.17634012 1.9819767 6.8816986 9.16148 7.6259527 1.2724106 -8.366803 -4.917972 10.33755 -13.926021 11.186261 8.161938 -10.651636 3.7753468 3.2190385 3.231709 -11.813047 7.707342 18.501461 7.2745976 0.08015993 -5.742295 7.7960825 12.566096 -6.017948 -3.217414 -0.31896853 7.2524495 19.454174 -8.961815 -4.0090313 5.7842207 -9.771576 1.3756236 13.393693 -3.5446367 -17.042412 3.456542 -4.2225122 5.087823 12.005778 2.741351 7.677737 -10.872759 -10.685596 1.3787295 -5.260595 -3.2699165 12.078707 -4.887577 22.534979 8.670166 -6.7993402 -4.486704 3.7800434 5.419246 9.421438 -2.8507793 1.9073627 -1.0224267 9.943478 5.536607 -6.800436 1.6685009 1.6189876 -0.96944994 -12.943607 -3.0503993 4.5103498 -2.9022558 -6.199561 0.8349635 0.33812708 0.337874 8.585889 -0.37974665 2.0594292 1.9908154 -6.720278 0.86344236 4.7326193 -0.89157915 -1.2504618 -1.6911613 1.2811116 -8.236274 3.7374887 8.879262 1.1095418 -0.09350617 -1.2581444 -1.1556209 4.9196672 5.896374 -1.9511557 5.728762 -2.629184 -0.39912242 3.9957135 4.9252234 -2.6025648 4.9250045 0.6758189 -5.7945175 1.2112736 -10.102004 -6.4036355 0.25766802 -7.5627923 -5.0322933 5.46717 -1.8934108 3.9445188 -3.7129173 3.7823706 11.481087 3.243539 -1.2820249 -4.7680063 -0.104395054 1.8350713 0.407409 -5.3144937 -4.115463 -1.8321177 -7.9993615 -7.002022 -0.2593852 4.0064015 -2.2573135 5.653831 -3.107388 -5.2601657 0.2696494 2.2079532 7.090543 2.5905414 1.5033755 -1.054914 3.4794476 4.020659 -11.009291 -0.19893593 -5.5425444 -4.104694 -6.2800784 -4.250843 5.565599 -7.229405 -2.1357672 0.15406358 1.950575 3.943072 5.4054127 4.6064568 -2.9138174 1.6919572 11.614755 15.938382 3.391609 4.137041 2.7474165 3.6190586 0.31245017 -9.001545 -8.662443 -4.9227004 6.9875526 8.620365 -6.9098268 2.215022 -1.9499574 11.422237 2.439103 2.9900386 -2.0215738 13.754988 -3.8317497 3.9842713 -9.039098 0.047484756 -3.7917678 5.0239305 6.38293	Oroxylin A 7-O-beta-D-glucuronide is the glycosyloxyflavone which is the 7-O-glucuronide of oroxylin A. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monomethoxyflavone, a monohydroxyflavone, a monosaccharide derivative and a beta-D-glucosiduronic acid. It derives from an oroxylin A. It is a conjugate acid of an oroxylin A 7-O-beta-D-glucuronate.
91826604	12.256723 33.0872 10.16927 -25.594494 17.030457 -44.473347 -5.3240705 31.439312 -7.5694613 18.254223 23.721977 -39.320934 -4.290106 -8.620341 -5.1169786 -18.225626 1.4382589 14.747737 -61.939022 16.17187 -35.220715 -34.551903 -12.411777 -54.894512 -21.609177 27.718462 3.6577177 43.235992 -26.478878 -29.560204 5.6457076 -20.265802 -4.4827037 34.015133 44.80665 22.078808 -21.417147 67.61711 -9.003024 26.24162 -24.047243 -23.125338 -8.146367 -14.127162 -52.735123 -3.3060458 -8.12476 18.295996 -1.8159992 43.06023 40.965725 10.060394 31.32406 24.334463 36.81615 -31.7858 6.789316 0.059811056 -10.070078 -21.874172 -2.577979 -49.646076 17.760256 60.47574 15.517314 6.5132375 5.1116314 -5.0994134 20.188484 -6.5267262 -0.15081209 3.489457 -42.061035 34.68446 -9.352525 0.38316864 -28.487265 36.68732 5.9184456 13.720195 -40.960075 -15.892379 -5.0472226 28.604916 12.366337 -8.456572 28.376572 18.94156 62.214455 -26.8775 6.237214 25.236456 20.99101 2.237723 -7.015643 -5.873016 23.351055 -7.8014665 28.654846 24.700424 36.473156 25.421774 -35.1342 -8.146353 -29.168394 18.499594 6.627407 0.76662993 14.166961 53.229794 -34.33306 19.74393 -33.844013 -2.6507697 23.04507 -8.262195 -10.1120825 18.516375 35.44799 39.388397 54.23096 17.754725 -50.52717 -5.3597093 21.57224 -75.23089 55.412537 54.791176 -4.4021344 39.089035 52.301216 -19.390917 -34.212646 42.69587 53.332527 -9.129024 25.247402 12.311019 73.10919 14.839235 -31.090755 1.3578137 -2.9305103 27.280607 69.13808 -69.80985 -22.167622 67.41922 -48.494408 12.341295 27.417534 7.2058845 -42.043385 12.922346 -23.611418 24.605968 50.35148 59.716995 79.08502 -9.813787 -58.20177 7.6267548 -44.502823 -29.656033 34.78269 -6.6330523 59.7506 42.72022 -36.571365 26.11306 28.82404 52.196327 5.948591 1.474827 -15.463601 -8.022278 75.879105 35.804386 -47.550934 -56.644726 -2.3913307 6.0593066 -29.64418 4.3651433 35.041965 18.059874 -5.6061916 -3.8968503 27.337633 32.013577 21.598541 62.76627 -4.1723194 0.9765253 -5.533259 12.14456 10.088202 25.32795 13.869868 7.615059 -37.421593 -13.289963 25.613688 33.254433 18.314676 -24.196676 1.872431 4.2445793 5.3371515 22.808153 -13.041724 -9.352893 12.3651285 -34.481182 -8.196428 7.8271027 -32.83073 -6.113405 44.53032 -16.284765 -20.236347 21.264462 -22.266449 30.490364 -78.1104 -4.318165 -33.442673 7.9273663 -22.298918 31.268326 2.8322165 17.385555 -24.058174 -22.126474 3.812898 6.621313 62.240005 -3.178726 -31.63424 -2.840217 -1.4918476 -7.012681 16.835678 -15.351936 29.74271 8.125136 8.111346 -19.392307 -17.42663 22.55574 30.021343 1.0232942 -7.6218195 10.416938 7.5399075 0.29696643 22.784937 -48.488712 -28.723976 -9.582304 3.1775854 -30.033772 0.7902529 -24.048576 36.26526 -6.139102 8.320208 -18.674288 38.958813 -17.753603 -17.559637 -10.443395 14.393851 -0.44168606 28.060665 53.390125 -23.076073 -37.693707 31.730993 -7.712082 -15.144747 -13.652937 -15.373962 -7.603741 43.168972 1.0135165 8.143394 -13.499144 30.147596 12.089641 40.263046 -1.584543 40.79783 -9.772637 18.730593 -52.016045 11.2012 0.05074416 22.511211 30.704142	Lipid A 1,4'-bis(2-aminoethyl diphosphate) is a member of the class of lipid As in which the 1- and 4'-phosphate groups of lipid A are both replaced by 2-aminoethyl diphosphate. It has a role as a bacterial metabolite. It is a member of lipid As and a tetradecanoate ester. It is a conjugate acid of a lipid A 1,4'-bis(2-aminoethyl diphosphate)(3-).
24970395	-0.7650037 2.9993422 -1.9755541 -8.739691 -5.8785543 -8.012645 -5.5852604 3.2166677 -3.7310798 6.1795435 11.038964 -11.634071 4.897966 7.7498236 5.281547 -4.9882483 4.238281 -2.5538824 -16.18449 0.7409655 -2.7435565 -9.491344 -2.50232 -11.584503 -4.036355 -0.10051036 4.3226624 17.550371 -5.209812 -7.2145166 0.14605936 -3.2046683 2.1615605 5.6750546 7.37857 7.8826456 -1.3681549 6.4353704 0.7910635 2.222704 2.6745493 0.13592954 -1.0190265 -9.654671 -5.0438075 -1.0766315 3.0845108 -1.3762379 0.81038713 9.011084 9.984234 -3.139113 5.761016 8.729576 4.6538215 -0.22257501 -3.0983117 -3.7483397 -1.855788 -5.8595405 -0.38574976 -7.128491 0.8611469 9.896729 -4.886311 2.728964 4.532991 0.7095163 4.3568463 2.255518 5.346233 4.928684 -10.3668 0.7923791 -4.569345 -2.0323188 -11.116598 6.9506397 7.10092 4.2427225 -5.930647 -2.7313688 -2.6649349 5.0499516 4.7465496 -3.835373 -1.2954752 -3.4037282 11.6032915 -2.4254942 -2.598101 -0.03734283 5.2377815 2.7261012 0.9734831 2.791525 4.5988317 0.6040532 -2.2454672 -0.9912549 3.5199058 -5.867332 -9.164965 -5.593264 -1.6577115 2.7314668 -3.065849 -4.252078 3.5822523 4.5862813 -3.9582603 -1.7360976 -11.817644 -2.3562405 1.7902052 -4.2487497 -0.38098633 5.6971164 4.1798763 11.511837 7.561548 1.744159 2.8138394 0.3393238 4.635241 -14.537361 12.090493 9.712231 -3.8650548 5.8810377 8.918002 -0.2469537 -13.286913 6.47142 10.6742115 0.8096178 -2.0606172 2.0480964 17.754778 9.1712675 -7.2883105 -1.2972935 -5.1809797 8.260738 10.437657 -22.511745 -3.402424 2.3006277 -9.259093 2.1748016 -1.0154502 -1.9935204 -18.114931 6.576779 2.2939644 -0.46513575 7.405375 8.67636 11.156171 -8.466744 -13.136357 3.3059103 -1.0372143 -9.779488 6.348869 -3.312304 7.7123795 11.9763365 -7.9784403 0.29865688 0.7670733 11.3777075 2.6402082 2.8229985 -3.8857217 -3.9824567 12.599821 11.502808 -7.7370176 -8.058304 4.659564 -0.7713642 -11.346848 -1.0410197 7.6467495 0.88722265 -9.749034 3.356885 0.735255 5.0061173 3.9995308 9.212418 3.8729868 -3.7060344 -1.1442485 -0.08469379 7.6746826 -0.5915892 2.0043561 2.1673975 -0.98103154 -1.8767294 4.195739 6.123564 -1.6487797 -3.7484236 2.6843774 -3.1327934 5.9118276 2.4994767 -3.8776107 3.2903175 1.658132 -5.9154205 5.171876 0.6497653 -1.2429731 1.3465343 6.13065 -2.2309184 1.1313065 4.716087 -9.2869005 3.787457 -13.880968 4.650174 0.6660071 3.5133586 -3.0099556 1.9571811 4.6496515 8.123614 -5.2865686 -7.1468706 2.5131416 0.125584 0.63846046 -4.1371703 -5.319368 -6.3570375 -0.1875067 1.5668093 -0.28167656 -3.3722548 0.28551748 0.547645 0.012635529 -0.4963754 -6.122345 4.386051 3.0302958 3.4048526 2.2951777 1.6619574 -1.7771075 -3.6481042 4.5552363 -4.805591 -0.62752414 -4.10184 -0.7912258 -10.888965 -5.219904 1.3982213 -3.4282894 6.6056886 3.337643 3.0483909 3.2987103 -1.4503454 -1.4852993 -5.1933804 3.3192387 8.676198 5.6244097 1.2391164 1.3395449 4.212902 3.7983906 -1.3638048 -13.985915 4.750267 -6.9553566 3.1432922 7.960061 -3.0899048 1.6139903 0.6567545 9.591734 4.500738 9.002817 3.5924208 7.803354 -3.611544 -1.5676168 -10.863985 1.7536647 1.5597726 3.6252005 5.7340717	(2E,6Z)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione is a meroterpenoid that is hexadeca-2,6,14-triene-5,12-dione substituted by a hydroxy group at position 13, a 2-hydroxy-5-methoxy-3-methylphenyl group at position 1 and methyl groups at positions 3, 7, 11 and 15. Isolated from Halidrys siliquosa, it exhibits antibacterial and antifouling activities. It has a role as a metabolite, an antifouling biocide and an antibacterial agent. It is a meroterpenoid, a member of phenols, an aromatic ether, an enone, a secondary alcohol and a secondary alpha-hydroxy ketone.
44584752	1.8700826 11.308281 -3.7057815 -7.6191072 -12.36754 -17.959772 -9.264091 -0.066439115 10.3533535 9.938709 11.938182 -3.1975665 -0.88262004 11.942591 4.3763113 -4.4764533 16.370888 -3.348181 -26.297302 6.712976 1.0502026 -20.820663 -13.914451 -0.6135545 -12.535448 -8.596923 1.8775479 21.898363 2.2467296 -13.616237 5.3181725 -7.1340146 -3.2693017 9.338022 18.662415 -0.20522979 0.017640233 13.947193 2.887487 -4.459631 -5.996423 18.019472 9.513168 -13.752242 -4.3323317 -13.063104 1.246721 2.373662 0.12413494 14.972448 17.65581 -9.217529 9.936018 5.6706376 10.3141165 4.9935756 -9.509768 3.6606908 -8.14346 -0.6644503 8.342155 -6.789708 -2.7429297 21.40019 -13.509118 6.0878005 13.366492 2.1842566 7.5928526 0.5321491 -6.0747023 6.074698 -16.475544 2.8859835 2.0213838 -1.5732868 -21.924774 19.487709 7.2837152 15.149511 -11.980489 -3.4539688 0.6944399 14.671403 1.8851764 -10.99401 7.3235874 -6.807717 23.310488 -7.757982 -2.516034 -1.9526378 -5.2015495 5.68085 -9.051414 2.760076 10.852473 4.8972087 -2.4508245 -9.479262 5.9189544 -15.290738 -16.224161 -4.6791253 7.4500923 6.1229577 -4.0577407 -19.42677 -3.7398682 11.868857 -7.175356 0.87738097 -3.7576814 -5.688483 20.688457 -9.101102 0.23183867 8.2948885 11.014724 14.234581 1.284929 1.7490637 -2.7938044 -3.366955 13.04685 -26.358837 24.083178 12.917387 -2.6478221 18.087593 7.388237 6.239488 -23.645002 18.131886 27.258705 8.81279 2.5302634 0.20279467 22.121843 21.582369 -4.948924 -4.5678496 -7.7848415 5.6917505 14.318253 -22.619743 -7.784101 11.28538 -15.634086 -4.5454044 0.75518847 2.020832 -23.63608 7.262563 7.440677 -2.2053168 15.163434 9.010034 18.836676 -14.228892 -20.69744 4.0414844 -8.043196 -9.891464 -4.756681 -4.109393 30.456602 16.198122 -25.329689 -2.337451 9.038316 18.135754 7.3273916 9.531569 -9.054734 -7.713918 9.492838 20.259068 -7.195524 -1.9960903 -2.5775633 0.5785632 -21.018993 -0.20712182 0.7985647 -2.6686156 -13.056423 8.526635 1.7615378 0.4021265 14.404485 8.488698 5.607113 -0.9326581 8.687707 -4.1239257 18.639957 0.02092214 1.223069 8.29334 -2.3668816 -5.7783246 4.2734256 20.47933 4.3873262 5.157564 10.594128 2.4498262 10.57617 11.927924 1.8446105 -4.3691077 -2.363323 -13.225339 3.0968435 10.517197 -0.5660047 -1.112998 5.549223 7.5770664 3.4358418 -5.8484826 -11.690435 5.8569884 -7.600591 -4.82399 -1.9282596 6.2772117 5.968639 6.9768133 6.913681 7.780996 3.2692351 -3.5409968 -0.12205629 7.566205 4.5330896 -1.1896546 -12.611088 -11.2048025 -3.7375612 2.2702415 -10.631564 1.4634148 -0.9038801 -8.499871 2.0942814 3.3201873 -9.700752 -9.810335 7.592205 5.486732 -4.597673 1.5056925 -2.3960402 7.5087256 0.39241514 -8.557293 3.0227344 2.425467 -7.9729533 -4.8394213 -3.0948198 -3.0848129 -10.03678 -2.2008278 -5.429767 4.3794208 8.343335 -2.6430268 1.4130641 -9.068641 2.5432456 18.489676 14.525703 -3.1899803 -3.5899928 -0.4289976 -1.7674047 -0.5331106 -22.209156 -4.990026 -4.6302996 11.110252 4.2201552 -10.79763 -4.5413404 -6.257947 14.1400175 4.8948827 12.948067 -3.602501 24.705387 -1.4298078 -1.7534189 -27.363901 1.3253986 -5.3020077 4.433747 14.003341	Wilformine is a sesquiterpene alkaloid that has been isolated from Tripterygium wilfordii and exhibits immunosuppressive and insecticidal properties. It was found to be identical with euonine, previously isolated from Euonymous sieboldiana. It has a role as a plant metabolite, an immunosuppressive agent and an insecticide. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
135398559	-2.826117 9.489919 -5.301617 -4.170011 -0.55134195 -9.542793 -5.192114 7.656738 -3.205654 2.573947 6.9482784 -10.535009 0.7250124 6.704712 -0.040898755 -3.5560985 4.4611597 2.018844 -14.195555 6.3666778 -8.63213 -5.5764 -5.8638434 -9.673001 -3.6866276 0.41647518 2.5034118 7.4355626 -3.6409302 -8.21509 -0.065476775 -3.923781 5.5369067 10.970102 5.3881307 9.516805 1.0625333 4.782221 1.1184788 3.0152104 -1.1877638 1.9292378 -2.0888124 -3.678167 -7.8617015 -0.24605638 5.5440106 0.7435659 -1.8602659 5.6568165 8.162261 0.26660228 3.499013 7.4082613 1.4261407 -3.3946207 0.11469059 -3.8601868 -5.5432525 -1.8902526 0.8009131 -0.16617349 3.877428 4.7282667 -6.7458167 3.19065 3.3215456 6.1243725 0.16725156 0.4655614 3.3229153 4.3419604 -8.381696 -1.309464 -3.8943264 -1.4346745 -6.8845663 5.859465 8.592608 9.846536 -4.644276 -9.950793 0.4920247 7.984628 0.64688796 -4.3642898 0.55268794 2.9666638 8.548922 -4.3951836 -3.0004373 -2.012334 0.5789642 4.7916684 -2.7651658 3.9875813 0.65932965 -5.237269 -6.5737934 1.4042511 -0.4892109 -2.6753273 -10.747618 -4.237313 4.876991 -1.6430347 0.21100213 -1.9140798 -1.0284739 7.323918 -6.609116 -5.3225274 -7.0082393 -2.7499225 8.481559 -5.970047 4.8610277 5.170771 3.5931616 10.490409 3.767516 -1.9475808 -10.373954 -4.0263495 9.949506 -6.9811926 15.151916 8.653715 -1.9616643 6.3776574 10.193134 0.8028791 -13.325296 7.3146567 12.698002 0.14508907 -0.5590361 -3.4015353 12.868054 8.737995 -0.013691656 -6.125819 2.8779604 10.878646 11.238389 -6.886995 -5.7739854 9.927953 -9.770807 0.6224913 7.7423797 -1.1475605 -16.60242 1.1366616 -1.1790988 -2.8687558 12.462229 2.1177707 6.0501943 -8.659519 -8.279689 -0.83029854 -10.6958475 -5.377133 5.962962 -10.502654 14.751936 8.034858 -6.38613 -3.6665096 -2.751822 -2.1133895 8.775519 -3.589051 3.4027534 -3.1853294 9.291283 6.1415243 -5.259043 -2.1234455 7.3149843 -4.449797 -4.872205 1.5022696 9.485402 -1.0593332 -5.1160727 2.775477 3.2271583 1.1417361 14.133927 3.0869598 0.4790972 -4.7437935 -7.9143596 2.207358 4.103959 0.5433772 1.4082217 -2.3874934 -1.7742543 -9.544127 3.7870424 7.3776484 0.73849446 3.2106574 5.206289 -2.0257542 8.374588 4.492605 0.92423105 9.414423 5.008112 2.0408368 10.445769 2.688198 -2.4865475 0.859877 -0.7089387 -1.8999679 2.5805757 -9.256755 -11.166032 0.04460296 -12.621157 -0.6478278 3.2094598 -4.536047 -2.6186996 -0.91326773 -3.700185 5.9741473 -4.417673 -2.8605375 -0.43209866 2.475029 3.5174465 0.607043 2.5447056 -0.13827083 3.7569273 -8.056364 -5.9307323 -1.2590593 -0.39667436 -5.35893 4.95311 1.1294041 -4.6647406 5.1982408 11.412986 5.3014297 4.3956304 5.2817826 -6.5585976 0.7498078 8.665962 -9.276756 1.1147693 -6.0767245 -1.0663141 -7.5449376 -7.3596077 3.2210872 -8.122549 0.8746017 2.491925 2.4397733 6.597501 1.0476161 0.30371168 1.5246055 3.418444 7.685596 10.9802 -3.8929303 3.2320638 2.2104228 -1.5131433 -1.7114265 -10.986782 -5.0340567 -1.9250262 5.3852634 7.379874 -4.7820325 -0.0122354925 -0.0018388312 6.6103024 -3.208844 6.909335 -4.0931644 11.166658 -5.3491607 -1.0649108 -7.5605774 1.7465655 -0.7625697 3.4393601 4.905713	(6S)-5-formyltetrahydrofolic acid is the pharmacologically active (6S)-stereoisomer of 5-formyltetrahydrofolic acid. It has a role as an antineoplastic agent and a metabolite. It is a conjugate acid of a (6S)-5-formyltetrahydrofolate(2-).
72715822	10.055418 21.168947 7.9527197 -12.503084 6.1150765 -27.125946 -5.9063334 19.307693 2.4282737 15.303315 20.617102 -16.648542 -0.2108608 4.803802 4.389495 -14.1947975 4.507357 2.552331 -34.4499 11.572394 -24.08585 -19.971062 -19.023153 -23.979496 -18.394762 12.551992 5.981014 22.211042 -11.485535 -18.395096 -2.1358576 -6.0709333 2.371874 18.685226 23.305878 11.164729 1.9231099 26.111027 -1.0536591 10.524206 -14.542552 -6.179122 -3.8176203 -8.734094 -21.980642 2.3153977 6.300623 0.7023884 -5.8342423 9.2530155 26.95764 0.7168494 16.910238 13.947545 20.97093 -9.410233 3.480853 -2.950125 -8.539109 -12.980703 5.248378 -16.04016 8.155579 18.341938 0.21690059 -0.08730545 7.702837 1.0692627 8.1317625 -1.5397122 1.9067523 6.835735 -22.09738 9.294242 -4.7890134 2.1125493 -19.815792 9.428921 6.9783316 7.069099 -12.373956 -13.278714 -1.6329348 10.7075 3.9200408 -2.6186938 12.10779 11.035116 20.1941 -11.3268585 -3.2180536 3.7504945 9.36348 2.6024182 -8.711914 -0.91006684 15.725081 -2.4929984 7.168217 7.6280904 12.990141 10.438275 -13.29377 -2.4159713 -8.4251795 -0.059244037 1.9922745 -2.840002 10.767657 25.549196 -20.64216 -1.2549531 -16.971508 -3.5852966 16.508488 -0.289648 -3.7342656 1.7500644 17.271559 18.365404 26.804123 -2.3679347 -26.859875 -1.308535 13.771127 -31.740019 31.647049 21.84336 -1.7407936 23.378035 18.577559 -5.5899177 -19.07892 19.609316 27.3617 0.41554603 11.367695 -0.028606959 33.875134 14.668491 -3.2552838 -5.2062845 4.8990617 19.898691 32.15091 -30.998045 -7.087394 32.161613 -25.48019 2.5280635 15.763829 1.4116712 -25.80504 1.8610798 -7.7979937 6.466408 20.111418 25.071268 29.815754 -10.706085 -19.786844 5.2675295 -21.990707 -15.20099 14.030936 -12.610012 28.408636 17.541468 -20.93325 3.3173702 8.39539 16.312868 9.769551 -6.223539 0.45723915 -7.6974373 29.894314 11.851621 -4.6606517 -12.85104 3.7224112 -0.06477723 -9.963352 -2.2974498 14.846979 2.5158827 -5.211424 -2.2347505 5.8183174 5.301494 16.571535 20.091692 0.7326231 -3.1581976 -9.087645 6.302133 4.3520274 0.045195173 0.29954317 -1.3042178 -14.029554 -10.858 13.231429 19.797031 2.8804727 -1.5540168 4.13929 -2.6316123 14.079727 12.958734 -0.879495 2.7672865 3.2697186 -2.1832619 0.95478094 8.097196 -8.702863 4.733175 17.429691 -1.3970258 -3.726945 -3.9185739 -12.9783745 10.010421 -26.38525 -8.903002 -5.6837344 -0.29696983 -3.096754 2.30347 -2.1954665 14.431145 -9.17069 -9.213147 2.313557 1.4933714 24.74588 -5.9786425 -3.9453847 -3.8618383 7.637155 -2.3187802 -0.5846284 -9.317212 14.378281 1.0309179 4.2852693 -6.217212 -5.7392755 4.1311564 18.011587 6.9770617 4.8829274 1.5665458 -2.2840085 6.4143267 9.6775 -23.617844 -8.292921 -7.908814 0.57872844 -11.956525 -2.5963287 -5.6106224 8.906116 -3.2559934 6.6048374 0.35695112 14.273716 -8.722831 -4.2078447 4.879599 17.01108 2.5355668 21.227787 11.424858 -1.5402622 -14.850939 3.1905682 0.5459367 -1.4051565 -6.619484 -11.438666 -2.1384783 17.859865 -5.7732444 0.70687145 -8.213315 11.194719 -1.1885366 22.439175 2.5433438 16.700844 -5.985789 5.779669 -19.392366 -0.005770266 9.050683 9.5172825 10.3398485	(2E)-hexadecenedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of (2E)-hexadecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (2E)-hexadecenedioyl-CoA.
21121390	0.44187295 3.819835 -3.506918 -2.8434284 -2.0988047 -6.0312524 -4.454266 1.3232332 1.3203388 0.8486372 8.392837 -8.399363 -0.55527574 12.272855 5.92054 -0.5403795 9.092402 2.8054597 -11.718066 3.7491248 -2.1125581 -9.253567 -0.8973738 -3.7509146 0.20874155 0.66927904 -0.29101077 12.033557 -2.0307443 -4.082238 0.2459907 -0.19793838 3.6366584 5.914145 3.9764993 2.6636066 -0.28351524 1.9219649 0.2853927 -4.4320216 -1.7764235 1.4623754 2.879618 -9.067108 2.5465186 -3.500736 7.1734066 -4.612723 2.1399133 6.6040998 6.173446 -1.236599 3.599281 4.687229 -2.3353846 6.5668044 -7.9316964 -1.7090988 -2.2796164 -1.7625675 -1.0144581 -3.374413 -3.8038583 4.39971 -2.3371649 -2.8507526 3.3113968 5.631881 -2.3373604 5.579085 2.9563475 -1.7381905 -1.0047174 -1.1362109 -0.19404364 -6.601205 -6.5904827 14.25803 10.765798 10.016488 -0.6529223 -4.850483 -0.14168845 2.9702816 1.2690121 -2.5784614 -0.054793492 -6.3908143 12.416604 -5.3502364 0.375378 -5.67554 -3.5994127 0.31132653 0.31777042 4.552338 1.9137169 1.4958766 -5.3514276 0.09797739 0.7878648 -11.562033 -10.366686 -1.4128116 8.690308 2.587278 -2.6046047 -4.4783792 0.058653258 -0.08690034 -5.4633055 -1.4876012 0.111256205 -0.42043453 9.643917 -4.773362 -0.102710575 -4.312746 4.8238196 10.085644 5.16371 0.81771266 -6.837314 -2.4248831 10.585319 -8.678163 8.815484 4.5644846 -4.962081 4.88757 2.2051713 1.7007786 -11.319548 0.70840544 14.653053 6.6874623 0.96760243 -1.7750053 5.1352973 11.17998 -4.582542 -2.891318 -3.069518 5.828698 7.7144074 -6.45638 -5.61586 2.0026054 -7.8552613 0.27632242 6.856448 -2.6625688 -16.584217 4.1711736 -1.4744447 0.66283405 7.6156077 2.1864834 -1.8587221 -8.78282 -2.557738 1.8463795 -3.7588282 -4.064837 4.4469995 -4.222577 13.48873 4.8648925 -2.9583704 -7.6027565 -2.147807 2.2250297 5.9294415 -3.958074 -1.7055005 -1.7278026 2.590636 2.0237935 -2.3073897 6.9836617 1.5923682 -1.5154473 -10.874274 -4.327192 3.7443569 -2.0501914 -6.6345468 5.5980377 0.61441314 1.4435533 4.078772 1.8738376 2.5525858 -0.24250013 -6.920524 -2.0240097 6.455462 -4.345373 -0.75859934 -0.021575123 3.186745 -8.057768 2.7301002 5.8533287 0.56093997 1.5142272 -0.03282664 -4.347083 4.200954 1.7438474 0.21519518 7.640776 -0.92383206 -2.1240106 4.674571 0.13181017 0.97125953 2.7321568 -1.3648822 -1.2522196 4.1672883 -9.675871 -4.622367 -1.3044417 -4.987512 -4.3786187 5.282915 -4.5684 2.7496 -3.8051114 4.337682 7.6276474 6.191222 -2.3497877 -2.862543 0.1009571 -1.3553895 1.1957109 0.37952173 -7.4171653 -1.6608406 -8.550558 -10.13375 0.99775434 0.33551332 -4.2330256 4.0245976 0.040063605 -3.2863078 -2.2874146 3.8986933 7.4577723 3.2500255 1.6409448 -2.4395552 1.2658492 4.5223536 -6.247783 1.4974498 -6.680023 -1.7672763 -6.3586664 -6.3417106 4.0981336 -7.1169043 -0.68684673 2.211024 0.66145086 2.3363185 4.2907014 3.5120723 -3.0658817 -0.8502036 13.025219 11.625481 -1.1739532 3.670912 4.2138166 0.23308372 -3.3196814 -13.42374 -7.890653 -5.6185226 7.961392 7.055639 -8.076793 -2.1944668 -1.0934507 10.713987 3.3562338 0.1795593 -0.13876438 10.709303 -0.77257484 1.1410818 -9.361625 5.6262693 -3.4265795 2.513019 7.515786	(1'S,5'S)-averufin is an organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione substituted at position 2 by a methyl group and at positions 7, 9 and 11 by hydroxy groups (the S,S-diastereomer) It has a role as a fungal metabolite. It is an organic heteropentacyclic compound, a polyketide, a cyclic ketal and a polyphenol.
441167	-3.4780064 9.73576 -4.137511 -9.318413 3.696229 -14.728893 -7.758329 7.7126126 -6.1444407 7.993846 11.747314 -10.717271 2.2391477 7.4307523 10.09543 -3.9237695 8.955846 2.1321278 -23.09111 9.0618305 -9.863492 -14.17638 -2.6203685 -16.134064 -0.8863058 3.5735323 2.7999396 14.287963 -4.3286123 -10.02456 0.31710398 -3.727892 3.3730886 12.488496 7.378828 8.402336 0.64865845 11.262391 0.62790465 2.795628 -6.96573 -0.113083795 -0.6737387 -9.426035 -3.8627713 -5.8393545 10.1879425 -5.634726 0.33142337 15.54597 12.469922 0.9201033 8.7980385 7.7092795 2.0244398 1.2567873 -6.4555397 -3.9593005 -6.170826 -1.8038783 -4.344992 -4.784335 1.50367 6.7663198 -3.6106222 0.68217987 3.7570844 5.35845 -4.2185307 7.6872873 1.6491082 1.2195054 -9.6271715 4.5250025 -4.0380197 -8.62951 -12.016719 13.119173 14.908787 14.114418 -6.016923 -8.251047 -1.1855469 4.540083 3.753644 -5.0337143 1.9214959 -3.222177 18.21722 -5.545162 -2.790909 -4.219746 -2.966576 4.733473 -0.296789 2.3119946 2.2184265 -1.0983413 -4.6654716 0.63794184 4.510277 -11.220011 -14.157607 -4.5125666 9.927821 3.767579 -2.7699208 -6.0709124 0.61052537 3.5899184 -10.878578 -3.118922 -9.707499 -3.0442135 14.720701 -10.150156 2.3277423 2.4533446 2.3524234 15.9754095 8.866724 0.41604245 -12.758927 -4.779331 15.937649 -18.645264 17.779205 10.479614 -6.021458 8.733043 12.31352 -1.2121617 -19.25232 9.756579 20.185963 7.697419 -2.8209057 -8.2937 14.369137 12.954463 -7.3069596 -3.9676874 -2.0640514 11.041972 17.75207 -16.564121 -5.8073044 9.535575 -18.466272 3.0120242 16.231426 -6.0999904 -22.54602 8.562843 -7.4648757 -2.0552409 16.467527 3.702611 5.746304 -16.581049 -11.429193 0.500699 -7.6158175 -6.0955563 13.486622 -6.4451346 28.046492 13.848949 -10.053717 -6.740891 -1.1253113 3.9811792 11.248209 -0.3840034 2.592285 -6.8956203 11.223859 7.3186464 -15.55989 -1.6638606 10.17907 -5.296286 -17.59164 -1.5884541 8.136724 -2.1664703 -11.0337305 6.8676887 -1.1454258 4.510557 12.74565 4.1831365 -0.5470327 0.43033826 -11.661178 -2.2939384 9.3506365 -1.3287635 1.5572666 -0.28491387 0.15966131 -18.627684 5.4902105 13.727528 -2.5901804 -4.417575 1.7854584 0.3591244 8.294615 6.5806003 -2.3386667 12.587162 6.0021915 -5.5783443 8.938783 4.200894 -7.413622 3.9398198 0.6669065 -6.0178394 4.097347 -10.495949 -9.70233 2.5485709 -17.22568 -1.9572883 7.7957435 -1.7049754 1.1405754 -4.5078664 4.2635765 11.451069 -0.81711125 -4.9000835 -2.8886595 4.8779683 -0.2679347 0.4383372 -1.0841339 -4.3516836 1.8699284 -8.095981 -9.595499 -0.29000184 4.9328485 -6.458598 7.7535205 -2.1796565 -6.854356 4.0013695 12.157249 10.3048525 3.622999 4.522184 -6.316904 -1.9454131 10.146619 -15.763185 0.7900265 -8.912231 -1.2073468 -10.808626 -9.803148 2.003023 -7.9551525 0.17209119 3.219447 4.7135324 9.976004 6.8623 2.9419844 -2.7353525 5.7801495 16.863935 18.28777 -5.2212243 3.324789 5.310465 2.7899337 -0.9503199 -18.372862 -11.2614765 -5.5452943 10.301646 12.226614 -8.39783 4.163004 -2.05164 14.345987 0.74567944 8.091204 -1.4333309 13.850918 -2.4800842 3.303531 -17.332918 10.743678 -2.0005262 7.7054043 8.165356	Vibriobactin is a catecholate siderophore produced exclusively by Vibrio cholerae. It contains three molecules of 2,3-dihydroxybenzoate linked either directly or through L-threonine residues to the polyamine norspermidine. It has a role as a siderophore. It is a member of 1,3-oxazoles and a secondary carboxamide.
489140	1.9350905 5.4094973 -2.9736986 -2.5706081 -0.38735944 -2.7694037 -6.446627 3.442087 -3.0796008 5.0559025 5.193473 -10.460642 -2.354196 9.802057 -1.4195015 -1.9449478 6.2819157 2.6849315 -10.516941 4.0977488 -7.8733187 -4.2169046 -7.506191 -7.8269877 -4.740299 2.7982502 -0.30262613 15.875784 -4.0140476 -6.5347543 3.2440755 -3.118604 0.85244536 5.622507 8.631429 1.2616841 -0.43939057 4.619395 -4.1442823 0.7316525 -5.3575172 1.2347071 5.963092 -3.2591534 -5.229279 -4.6568775 5.9830136 -1.3127508 1.4486208 6.297671 7.1625743 -0.5317336 4.4508176 2.305987 -1.9728681 -0.022090137 -0.6112026 -1.0283625 -3.5433204 -1.3574247 0.55988795 -5.1819854 -1.7491044 8.956258 2.1499577 -0.387976 2.2070596 1.5198755 3.9114802 0.1121082 -2.6177058 -0.07691834 -3.2134476 1.2466452 2.1009812 -4.508189 -3.695517 14.571807 6.265987 5.9348826 -2.866848 -4.562432 1.4869941 6.637922 2.2083068 -4.448476 5.125467 -3.6635873 17.706285 -9.524707 0.8307831 -2.1611016 0.39278287 -0.67129755 -2.8503575 4.823861 -1.2059458 -0.092585914 -0.49845362 2.11623 0.0045731952 -5.190539 -10.840415 -0.34414065 4.244488 5.724632 -0.4372708 -5.0073314 -2.8977804 11.000513 -5.8156967 -1.721139 -4.802904 -2.9999704 10.446972 -4.9715405 1.8576379 2.0213027 6.4219394 8.874893 3.1860607 2.0206327 -8.48593 -1.4346477 8.636499 -13.970067 13.109355 8.262625 -0.8840592 9.062131 9.180856 -1.9679544 -12.4076605 7.62898 12.264937 3.614065 5.68387 3.086738 8.041644 7.5483403 -4.8473125 -0.25294483 -0.5187596 6.3856106 8.555077 -6.6976075 -5.707325 11.157255 -7.5261045 2.4174523 4.630997 -2.3228455 -12.784578 2.4210348 -2.6462657 -1.4673132 8.751396 5.714839 9.327966 -6.269843 -9.104288 0.39637244 -12.518781 -6.206548 2.5816891 -5.1951313 14.500991 8.136454 -5.5818934 -2.725436 1.0799183 5.7376146 6.8784256 -1.0972203 -3.0609276 -4.7531066 3.5238676 7.184381 -8.450692 -1.1688194 2.8341656 1.9670883 -7.723458 -1.8044415 7.2381353 -1.8431017 -0.2757446 3.6670036 0.9083362 3.4999986 6.566432 5.1849675 2.954965 -0.96154153 -2.683272 2.118044 1.6118944 1.9977108 2.4590816 4.802652 0.4828701 -6.724949 3.669952 7.9580445 3.4237392 2.5761168 0.058097035 -3.02289 0.09904072 4.532424 -0.48406455 -0.39387092 3.096645 -3.629405 3.422213 3.4198155 -1.776422 -3.2263892 -2.3363163 -1.9945961 5.6598034 -9.294762 -7.984213 -0.26562586 -10.108064 -2.785201 -0.13782936 -2.8130536 -2.902968 0.03286192 -0.60683495 1.9556984 3.4043045 -1.3910117 -1.6785823 1.3307467 5.472232 1.4183596 -1.077366 -2.8889787 -2.5051718 -8.618159 -4.426486 0.80154747 -0.14966723 -1.2128317 5.123333 1.7139996 -5.314744 0.55806196 7.9539857 5.9387555 3.7387943 2.9375443 -4.364573 2.8651137 7.107408 -9.669604 -3.1966326 -6.210927 -3.7150517 -2.79011 -7.620845 -1.3510935 -5.6266418 -1.8332614 -0.70316035 -2.8202066 7.3670793 5.034275 0.2519098 -6.4656982 -1.0105903 6.1564507 11.813107 -1.9491537 -1.3443865 -1.9690598 -2.0041625 -5.201006 -13.315715 -8.0615015 -7.104297 4.6252184 7.224582 -6.7102547 -3.0505044 -3.768334 11.019424 4.091582 1.4970475 -0.9474673 14.463988 -2.9188838 2.2007043 -12.147827 3.0216284 -2.2173975 -1.1314461 9.152297	PF 1163B is a macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a pentyl group at position 13 (the 3S,10R,13S stereoisomer). It is isolated from Penicillium sp.PF1163 and exhibits antifungal activity against the pathogenic fungal strain Candida albicans TIMM1768. It has a role as an antifungal agent and a Penicillium metabolite. It is a macrolide antibiotic, a lactam and an aromatic ether.
85781307	0.62198305 5.1126294 1.3089232 -5.3629494 -0.059857488 -5.8735557 -3.6003757 3.3688939 -4.4515047 2.254899 4.7746267 -8.797939 -0.97523916 -0.0826197 -1.7926157 -2.056564 -2.190281 1.0493636 -9.660658 1.5527515 -5.9109826 -4.4913416 -0.9408749 -8.297838 -2.066916 5.4793286 0.59565663 4.832529 -3.4963262 -5.8372498 1.7672435 -4.1211505 -1.4063841 4.5836196 5.928842 4.1072664 -4.397077 8.330795 -2.9124763 4.6395745 -2.9333732 -5.5704374 -1.1796577 -1.9741691 -6.6333795 0.7300648 -1.9694213 3.6660888 -1.085116 6.323737 4.7679396 2.3490002 3.0645282 3.0499153 3.063054 -3.2371411 3.042953 0.51721245 -0.78290963 -3.38226 -1.7511677 -8.493418 4.3868494 9.317005 2.2372074 0.60121286 1.6385864 -0.124991715 -0.8004243 -0.43015385 0.17913431 1.1846449 -3.9338872 2.8832157 -2.7850032 0.5771898 -1.057384 4.335322 0.7191638 2.1773894 -5.5986047 -1.9410753 0.71668047 4.9331665 2.5895898 -2.5572865 4.472558 2.884114 9.468611 -2.4622803 0.9433138 0.97858274 1.8190302 -0.6927223 1.8275805 2.4370213 0.048929565 1.1689276 1.2589896 4.4319835 4.866796 3.2563112 -3.8656545 -2.3352964 -3.3492293 0.7628187 -0.47649837 4.729984 1.0012212 4.0548368 -3.2569778 0.4526682 -5.749786 -1.6835006 2.7856998 -1.9530289 -1.8908719 3.3295002 4.7677402 6.599145 6.3450065 3.605367 -7.222143 0.41173157 1.3955629 -7.3181105 5.1739326 8.738778 -0.9088361 2.4632227 7.6015396 -1.7025117 -3.4499207 3.3467546 6.1487675 -2.4623625 0.9661585 1.4851197 10.7845 -1.3042103 -4.8956003 0.17038399 1.001722 4.100326 8.882968 -10.114439 -2.966804 6.902031 -4.8200126 1.7208184 2.3499656 -0.06758207 -6.919083 3.0444286 -2.034227 2.735324 5.1313148 7.3175 9.031099 -1.0962248 -5.7371755 0.7558077 -3.7716846 -5.412873 4.712297 0.7066701 6.8733273 3.6711714 -1.6992843 4.983661 1.455024 7.481914 0.005460848 -0.8874464 -2.952181 0.07811347 10.855642 5.926226 -8.304573 -10.667295 -0.47180384 -0.27380165 -5.0303645 1.4285566 5.6945105 2.4616978 0.11786833 -0.23731504 5.343131 5.937299 2.3812537 8.375603 -1.763585 -1.2184336 0.33631626 2.2443306 0.89860404 4.1984596 2.4600325 -0.2883517 -2.7268503 0.2787642 3.2127879 2.1577668 3.4591155 -4.0893874 -0.8229748 -0.27681366 1.1052556 0.42192757 0.42943677 -0.90045714 2.042545 -3.2492537 -1.2105277 1.5567379 -4.3712544 0.23033369 6.116285 -3.3388574 -2.5883684 2.4281445 -1.8802375 4.0929055 -12.014623 0.75845987 -4.6432695 0.7156716 -5.3699484 5.8003836 0.061139658 2.1569557 -3.525355 -2.2075663 2.3123546 -1.614598 6.627205 0.6102494 -3.810864 -0.84010875 -0.8845409 -2.1969388 2.9784546 -1.8489455 5.2125506 2.5589538 -0.65912277 -2.4898622 -2.8226619 4.564252 4.7488437 0.7812751 -0.5330481 3.6918519 1.3172174 -2.357146 3.684081 -5.0184426 -4.0712767 -0.24402848 1.4581544 -3.93415 -0.2974056 -2.2752504 4.2770653 0.93519473 2.3740249 -2.8419993 6.1540318 -2.8885467 -1.7474388 -2.7418036 -1.9682776 -0.10364129 4.151964 7.718628 -2.169776 -3.3713124 4.4164977 -1.8080032 -2.9898903 -0.9222322 -1.0277113 -0.13098255 8.43897 0.99109626 -0.53983384 0.57302076 5.505654 3.575633 5.5143476 0.74904656 6.3483944 -3.8676398 0.81818545 -7.789784 1.1005408 0.6179384 2.991532 3.87195	2-amino-1,3,4-tetradecanetriol is a tetrol that is 2-aminotetradecane with the theree hydroxy substituents located at position 1, 3, and 4. It has a role as a plant metabolite. It is an amino alcohol and a triol. It derives from a hydride of a tetradecane.
34217	-1.2539945 2.6598961 -3.3814776 -0.31790674 0.79229295 -1.5686827 -8.2933235 -2.8243759 1.8563284 -3.8063478 4.0671496 -2.575699 -0.35837072 3.8629792 -1.266743 0.7972802 6.656946 2.1208243 -13.350209 3.547031 0.5778938 -1.4565573 1.1223123 -3.6085618 -0.58476055 -0.89419657 -1.984309 5.5474396 1.2318854 -2.456237 0.322636 -2.047909 6.0887904 6.3326726 3.8400202 2.5808923 1.8897548 0.5979764 3.9171715 -4.772208 -1.983415 -4.12636 -2.2858818 -6.746458 -2.0495138 -1.9543344 4.238624 -5.336645 0.19474924 0.39198625 4.6072326 2.0333245 4.4945283 5.1344876 -1.6837782 3.6407115 -4.1132326 -1.9988093 -4.3897142 -3.4050894 -1.4731592 -0.009382289 0.49307802 4.550751 0.07672298 1.4909706 2.7522478 3.5994968 -3.4310071 6.5760803 2.9956512 3.7319908 -1.7817162 -2.5349014 -5.2759447 0.47389162 0.0695532 2.4944575 8.833603 7.8590446 0.8025885 -2.9205365 -2.5610821 4.870501 -2.8092492 -2.6024008 0.03812015 0.24195102 7.2015 0.2778839 -1.2543464 -6.012932 -0.96100265 1.1199708 0.0961929 2.9093373 -0.4058324 1.4792975 -3.801139 3.0865057 7.4806437 -1.5240551 -5.08923 -0.7635906 -0.4129451 2.262324 1.8387387 2.2612574 -1.1772896 1.6096159 -1.0622326 -2.3342986 -0.38400686 -4.6438985 2.7122214 -1.9485537 0.2278838 2.6040523 0.38458458 3.2941527 2.989506 -7.5367785 -2.4423375 -1.219776 3.4226441 -0.8760464 5.5062976 -0.17364773 -1.5586491 1.5406917 1.1877978 -3.8177385 -6.7472916 4.057891 7.786687 1.7693825 -0.10727091 -2.5918622 2.7406428 3.7528849 1.0764194 -1.5412526 3.3448741 0.26208478 3.1793697 -6.067883 -6.5574903 4.8424683 -6.5846314 -3.0929613 2.977578 -1.8362893 -4.790368 1.7643975 1.4051311 1.2162824 3.9192212 0.46143135 -5.490466 -0.39686298 0.59964967 0.107971445 -2.0914874 0.13915539 2.536377 -5.9312444 10.475117 3.9642768 -0.61011064 -3.6417193 -5.050904 0.90641165 7.5386076 -7.720048 3.3196852 -3.8173523 2.9786346 -5.988636 -4.5419536 -0.29300752 1.925903 0.841913 -0.3741846 -4.1935735 3.331378 0.04838518 -6.230634 2.344968 1.3172511 -0.15448636 7.5168457 0.9816253 -2.3943534 -1.1987249 -4.2537785 -1.677255 0.2979557 -4.581432 1.9726218 -2.499329 5.171202 -5.3413754 3.0625372 -1.0465478 0.8439425 -1.0150276 -2.4184945 -1.4658859 3.4616244 -2.5224593 -5.249391 8.816047 2.8483608 0.7743441 5.246771 1.2273566 -1.8765954 3.294668 0.054509573 1.8897583 4.510699 -5.4770794 -1.5518669 -1.0611039 -0.5028488 1.322714 2.403284 -10.071108 3.7802777 -0.8698601 1.9429003 5.8290005 0.7683605 1.743875 -1.7263857 1.7983491 -0.4835207 0.23301564 -1.8932863 2.9239094 1.6159534 -8.165149 -0.6979024 2.2205682 -1.2271304 -0.43325695 5.2018976 0.1186641 -3.849518 1.4180452 -0.8418497 2.6088614 6.293433 -0.95148355 -2.9649048 -2.3529778 4.3565702 -4.5877066 4.851255 -3.9853194 -1.8187587 -0.89554465 -1.9394999 -0.048780486 -2.2586632 -2.606467 2.5991082 3.5777783 2.296318 -0.38097733 5.4003778 -3.5084631 2.3023956 11.698533 8.456624 -3.6386483 2.6700819 9.060076 -2.6186213 -1.1679678 -8.507363 -6.6504507 -7.705592 2.1536202 0.82384455 1.7231649 0.86786234 -2.5752125 0.5631879 -1.9977052 2.2960525 5.253052 3.3120947 -3.2668576 4.1984158 -2.144782 1.7282296 6.217627 2.1329834 1.6432532	4-hydroxychlorothalonil is a member of the class of trichlorophenols that is isophthalonitrile substituted at positions 2, 4 and 5 by chloro groups and at position 6 by a hydroxy group. The major metabolite of chlorothalonil. It has a role as a bacterial xenobiotic metabolite. It is a member of trichlorophenols and a nitrile. It derives from an isophthalonitrile.
109374149	1.1963258 5.4808655 -4.4652705 -2.0755904 -10.935899 -2.0063777 -1.781061 -0.8740698 4.896603 5.6503415 11.570911 -9.433482 -0.6549691 15.318913 2.1618965 -4.07612 17.358192 -1.7966479 -16.01517 3.671729 -0.43841392 -15.706131 -6.531851 2.7288425 -5.8169823 -2.9872427 -1.8918895 13.786066 -1.6056533 -9.661125 0.60463613 -3.4706008 -0.7201085 8.763515 8.955716 3.1077724 -3.4584463 5.694803 -3.4838839 -0.79130346 -3.346435 5.2181726 11.730267 -11.934638 -3.8286438 -4.325116 0.23805898 -0.87761354 -0.63746 2.932364 9.295239 -5.6549587 3.943646 6.5173154 -1.2480414 12.972943 -4.4270325 2.687902 -1.9202209 -1.7667416 6.104663 -3.5595715 -6.6056266 13.271135 -5.5844603 -2.6850407 8.593199 9.675271 0.13342944 1.0001935 -4.033135 -0.47350624 -9.264643 -2.2283928 5.5433908 -4.631828 -2.2892542 14.881817 7.4991918 12.344003 -2.4407017 -4.571383 -1.0512772 11.427335 2.549334 -5.125506 -0.2855646 -6.2553296 13.524238 -6.6290965 2.5099304 -0.45102978 -3.8509207 1.0166749 -3.7003312 8.625778 3.3942873 5.2670403 -6.998667 -2.4616802 1.8680544 -14.668817 -9.661316 0.0043878853 7.101264 5.8801236 -2.2520447 -11.483587 -3.5727336 8.409842 -8.523136 3.3346283 -1.3692341 -4.479172 8.554766 -1.5890703 0.17735109 -7.3158116 5.0548396 10.147262 1.1966205 1.9845278 -6.3307004 -2.2282667 10.386958 -12.746828 10.163918 1.1572542 -0.22343823 10.052216 3.1824646 -1.4684306 -11.467945 1.5730613 15.018237 6.060024 3.824606 5.66623 12.480813 12.922484 -5.601312 -2.6867042 -4.038393 4.5678816 5.683301 -7.3958144 -11.956851 4.8500175 -4.868118 -5.8290854 -2.423219 -2.926829 -16.657742 4.6277394 2.394302 -1.8444321 5.552612 4.981794 4.4220996 -8.094064 -2.177341 4.6656775 -5.5072923 -4.6135445 -5.9578915 -0.29173356 15.479534 6.3581734 -10.913237 -6.622386 1.7509661 9.824746 1.6819328 -0.982756 -3.8979516 -4.8809075 2.5490768 6.187537 -1.2679039 4.778004 -3.3997974 1.4558982 -11.581116 -2.17477 4.101695 -1.3850777 -15.594567 10.329626 3.3583372 0.8893805 8.9912195 6.0910516 4.068117 -6.9467354 4.2845263 -0.9568377 13.864613 -1.9758048 1.6440185 2.3230438 -0.5809867 -2.6304743 3.9351995 11.834581 1.4834903 3.3809268 8.47144 -4.30981 6.8640504 4.828516 1.5847965 4.049333 -2.4221635 -8.669832 6.8515115 -0.82719404 -0.87639594 0.7575166 1.785807 6.8103633 5.339095 -7.840022 -4.935096 0.75374866 -6.664617 -7.624917 3.3048763 -0.464598 1.5095023 1.6337727 4.0193944 6.0752277 3.607093 -6.7672935 -0.05904302 1.8737739 2.4018266 -2.197419 -4.1275826 -12.712468 -2.9396992 -2.0573153 -10.1271305 1.9913003 -6.768259 -6.81206 1.9764161 5.369051 -5.120439 -6.7976155 4.507172 3.3793235 -3.3292632 -0.21963045 -0.86055136 6.5078726 5.6718335 -2.4630566 3.8206854 -3.2869115 -6.730405 -4.681914 -8.133194 3.1089385 -6.1738324 -4.578502 2.9309537 0.8618502 3.8440447 -4.4558177 3.7938404 -4.0527887 -1.989205 16.911926 5.370837 -1.7650754 1.0347962 10.518919 -1.946347 -7.9107537 -19.479292 -5.5987697 -5.6445923 5.725583 3.9080982 -5.5413923 -10.026525 4.1377864 13.285935 4.4638486 7.031374 -2.1522412 18.220222 3.7052016 -4.0438747 -13.099529 5.482238 -3.8260412 2.1750178 10.772908	Terretonin is a tetracyclic meroterpenoid that is isolated from Aspergillus terreus. It has a role as a toxin and an Aspergillus metabolite. It is a meroterpenoid, an organic heterotetracyclic compound, a terpene lactone, a cyclic terpene ketone, a methyl ester, an enone, an enol and a sesterterpenoid.
44176423	5.724391 8.973531 -4.3094435 -6.012204 0.8039334 -18.344553 -15.19419 12.053609 -8.072625 13.083841 27.296925 -21.31365 0.82585955 20.070282 14.37881 -16.783949 10.030775 3.7075326 -25.804987 8.679204 -12.915898 -12.661613 -3.9193566 -12.792396 -1.6423998 -0.2448601 4.7321043 19.175285 -16.406658 -15.646106 -6.9420047 -5.67211 -2.5964482 13.333075 7.9539557 13.874807 0.522501 10.094413 -2.211533 -0.6588157 -2.4082053 -1.8523159 11.421232 -5.4755917 -7.759807 5.923089 14.062574 -7.732615 -5.8136697 3.2440472 13.004427 3.7058065 11.663022 13.618678 -9.644128 4.193648 -14.406853 -2.2041838 -4.4729857 -7.984349 8.522431 -2.360268 -8.039451 4.164377 -7.02529 1.8810462 4.748156 4.12062 0.15429585 -3.1593175 10.678043 -10.442634 -6.2040386 -2.9810736 -5.4126973 -8.871561 -11.631474 20.190016 20.136812 23.009167 8.040977 -6.773161 -4.8997803 14.081792 -2.2076592 -0.510364 -12.755561 -0.9128816 19.03326 -3.7978337 3.0028548 -4.055788 -2.9739394 0.14200369 0.46329582 8.5995 9.652003 -1.8452272 -14.407767 9.62038 -9.087072 -7.942096 -14.7958 6.730668 -2.1709487 8.2601385 -2.542722 -10.991344 6.7267065 7.777289 -20.134373 3.8008423 -9.600519 -15.558645 10.019649 0.53516287 0.66768926 4.9456058 0.7579227 30.376852 18.938267 -5.294955 -5.3973765 -5.269054 18.498495 -20.586403 19.44701 6.2424006 2.3362231 13.219422 12.7926855 -7.709348 -11.249225 5.147665 14.621913 1.1812235 6.5079117 -7.791417 13.115669 17.60592 -13.042165 1.5551834 4.849669 2.3994896 23.211426 -13.52224 -17.179178 13.175179 -6.403109 -5.3063974 11.003929 -14.98631 -13.397798 -1.4884231 1.9514349 -4.931915 1.781584 4.0414643 12.1186075 -5.360598 -2.8941536 6.26628 -10.879371 -1.4838539 12.670272 -4.2824965 14.967304 11.257116 -12.03063 -3.7604814 8.95958 11.793839 7.7531676 1.622697 -1.3940042 3.3444264 16.194109 9.65546 -9.484915 -1.192836 9.7229595 9.8965025 -16.160019 -8.22441 5.4572506 5.209923 -17.165253 10.185542 -1.1835023 3.0154572 19.709055 11.683173 4.855338 0.4466303 -1.501988 -4.414379 14.2971735 -0.85676473 2.108981 -1.1050968 2.8302374 -18.119938 7.497591 9.695156 0.98097456 5.9275737 4.778482 -9.23071 15.086978 6.540202 -9.77796 14.258633 4.03796 -0.6125904 13.935938 -5.51734 1.3145994 -5.3333864 -3.7100165 -4.303003 1.1462525 -5.9466605 -19.414434 -3.2467742 -11.326454 -5.76393 5.228494 -1.7918959 10.08306 1.583432 6.263896 22.714495 5.3039885 -4.221024 -0.81270915 -4.2103086 2.196885 -3.3182096 -6.910075 -13.496753 -1.8038892 -12.020903 -9.760744 0.36588508 -7.490636 6.2660427 15.392921 2.3882773 -10.680977 5.321893 6.5735416 15.219125 10.942622 -3.9343693 -11.36647 -5.4891496 8.734659 -2.280271 -3.1141317 -19.05476 6.348005 -12.362311 -8.225364 6.763613 -9.474098 -1.7183976 6.583291 5.835313 7.3711185 7.0663996 5.1431127 -9.88866 2.6722567 28.190937 15.468766 1.6321753 5.012931 14.224281 6.9558077 -8.940783 -21.544682 -4.4598727 -10.959558 12.445537 19.087814 -5.7321615 8.757651 0.84520036 19.04251 9.214924 18.516739 2.3396697 17.101297 -2.337046 2.3623903 -8.6216545 -0.5794768 5.8202558 14.1028 10.199214	NIR-1(2-) is an anionic unsymmetrical C7 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end. It has a role as a fluorochrome. It is a cyanine dye and an organosulfonate oxoanion.
56926205	5.4944425 13.370188 -1.0994697 -4.5944796 -6.6751094 -16.208939 -8.71407 -0.73192847 9.582549 10.962459 5.1803565 -8.916029 -5.826925 21.971037 4.069777 -2.2865934 14.213099 -6.256259 -24.209032 14.241169 -11.06384 -17.68636 -17.547981 -5.235447 -15.506254 4.1070094 2.7383542 21.492357 -0.8793885 -8.423344 3.3480828 -0.31372225 1.5728309 11.312155 21.26796 0.9487073 -2.4495118 8.624652 -7.542015 -1.2226387 -10.522867 3.3420944 12.054454 -1.6756043 -2.1157396 -5.7476716 5.029504 0.038236916 -2.13762 16.449896 11.422232 -6.8994417 10.958791 -0.56254566 8.516245 7.140962 0.08290927 8.700727 -3.5571969 -0.6980968 6.9904046 -10.509716 -5.3854303 12.911855 -5.942093 -2.7785194 4.2069287 9.2779 0.8975895 -7.223114 -2.729634 6.114738 -7.8667455 -0.825016 5.046752 -9.081584 -11.510114 19.724897 5.6501412 8.32195 -6.851656 -6.3324237 0.143802 9.006495 5.14628 -8.1201105 9.635698 -3.6026464 19.9125 -11.160996 1.9849015 -3.6141922 -2.8957236 1.7154077 -4.213427 4.0525627 2.8880565 4.8030033 -5.094981 -1.7756517 4.536145 -12.775798 -18.147375 0.03034693 11.650058 6.9618325 -6.6360607 -5.5679154 -4.6319776 7.917822 -12.371139 4.539725 7.5102344 -3.698331 16.06799 -11.120414 -3.394064 0.23408237 11.559112 13.408597 9.60233 4.693319 -11.591693 -5.4432287 10.5654 -22.67806 18.608057 8.320286 -11.495056 13.919034 6.627336 3.1399043 -16.02754 8.281067 24.864904 6.5338373 10.358474 3.8358605 17.20179 17.915604 -11.379426 1.2797242 2.038364 8.28019 13.109148 -10.900652 -11.630364 13.82088 -12.483071 2.177536 4.052672 -1.7825562 -15.652039 4.5495205 3.3543818 -0.084162965 17.262012 10.433692 13.45238 -7.972177 -16.1491 3.8737893 -11.813391 -6.7091475 -6.9380593 -4.2683716 24.471342 5.263455 -9.440106 -2.713806 2.5642998 9.055925 7.061833 -1.400069 -5.1340637 -2.303193 6.375734 15.606647 -3.0370817 4.3630443 -7.059011 7.1618705 -13.893262 -1.4887497 5.291837 -3.4436665 0.89306283 -1.4572558 5.384981 2.8131225 9.331466 11.664575 5.8446226 -0.9261168 1.3852658 6.1898375 7.606693 0.05210527 4.0922103 5.573744 5.672571 -4.3494534 9.880312 16.856468 7.6900935 6.995403 0.5171727 -3.1181343 3.4996357 10.214401 3.341422 -1.1393613 -8.367444 -8.448099 -1.6480448 7.228264 0.45266023 -2.3602931 0.54836756 -2.8214142 3.606767 -10.633304 -4.410881 7.5136204 -2.8056102 -13.955581 -6.02856 1.3739201 2.5895572 5.2373304 0.6091596 1.46362 10.227105 -1.4578081 1.3736265 1.2992637 9.697431 2.2384558 -5.865779 -10.876076 -8.240201 -7.459474 -8.199434 0.4890216 2.1424625 0.6814441 0.9503431 1.8686128 -2.5777771 -8.202862 5.791001 5.151379 -4.8176985 6.0267563 4.1000175 9.222066 8.186327 -12.679994 -2.6956882 3.6406322 -10.659008 -2.5876577 -4.1447873 1.5260798 -7.137296 -5.7345157 6.4230475 -1.400461 7.9681478 -1.1920726 -0.8193909 -0.14731115 -5.157218 9.311428 15.883748 4.9777513 0.21837269 -3.5899935 2.1781168 -4.2794914 -12.599117 -5.5082045 -0.76926744 3.5424643 9.605966 -14.387255 -17.128302 -2.4504476 18.86366 7.503456 2.24487 -3.5906308 24.862196 -1.4659731 -1.40429 -20.593676 3.0251503 -6.6200047 5.2136936 9.0307865	Withalongolide I is a withanolide saponin that consists of 3-hydroxy-22,26-epoxyergosta-5,24-diene substituted by additonal hydroxy groups at positions 19 and 27, oxo groups at positions 1 and 26 and a beta-D-glucopyranosyl residue at position 3 via a glycodic linkage. It has been isolated from Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a withanolide saponin, a 19-hydroxy steroid, a 27-hydroxy steroid, a delta-lactone, a beta-D-glucoside, a monosaccharide derivative and an ergostanoid.
156422	1.3688663 6.906018 -3.9455187 -7.9618115 1.5009079 -5.2850294 -14.056899 8.524468 -7.401876 4.5952206 11.894058 -9.1293125 0.5519388 13.996143 4.3241453 -5.5029254 11.472136 2.3886096 -13.305887 7.3170686 -9.800811 -0.72991127 -3.5516424 -13.445208 -0.8278364 -3.2938714 2.1043522 16.238594 -8.394979 -6.5741677 1.031321 -0.110038206 5.2913537 10.254841 0.5501954 8.007069 8.5751915 6.373272 -2.383361 -1.3711106 -5.834555 2.0315838 5.707168 -6.841837 -3.5028594 -3.9033134 15.833267 -10.463804 -0.2946676 4.377544 11.112907 0.78279865 7.869146 3.0136456 -4.2868567 1.5236685 -3.1119568 -5.483386 -8.329977 -2.914504 5.1168547 -2.4026847 -0.770617 6.473765 -2.0564907 2.5537484 0.1906957 -0.5629067 -0.4119124 4.9634175 0.66169834 1.8665401 -5.1731043 2.7576704 -4.017602 0.825125 -5.1090746 11.881008 13.622966 12.486458 -1.2696179 -5.853691 2.1477025 4.475372 -0.47120482 -5.467916 2.1156428 -1.375218 17.04285 -5.461726 -6.4187083 -10.183287 -0.9885154 2.911252 -0.09988628 5.199528 -0.29729876 0.38377845 -8.606954 5.7712145 -2.9651651 -6.45234 -7.4551077 -3.0304368 3.1550212 2.56893 -0.7874662 -6.5776315 2.895319 8.320035 -7.584601 -6.1282516 -9.037739 -4.609625 10.312279 -7.6117024 2.584531 3.9092176 1.883197 12.052975 2.0250802 -3.4708781 -6.4801803 -0.15038687 11.522037 -13.215938 13.362887 10.312437 0.51248777 7.636904 8.823017 -1.2308942 -16.101625 7.5320096 11.086043 4.014455 -3.859671 -4.702739 4.2317514 9.680975 -5.5690684 -3.3490741 2.3854628 6.976184 14.668778 -13.003775 -6.598531 8.968774 -12.79466 2.2919006 12.612143 -8.631175 -13.333293 4.3998213 -3.5758777 -1.6095607 2.1493924 2.4506238 5.351222 -10.682314 -3.562884 -3.6186204 -14.553989 -5.790834 6.0722456 -6.727955 16.993917 10.337826 -6.00383 -6.279016 0.06388509 -1.446347 10.645862 -3.2902653 5.9748044 -6.667203 6.5768766 4.1512327 -11.579147 0.8629813 14.689684 -0.7486519 -4.802559 1.0158116 6.0688834 1.4359568 -8.3433695 6.0479584 -4.093683 2.7178922 14.136859 -5.7194295 -0.06295579 -3.683829 -5.251754 -2.4071941 0.41960666 -3.6159055 0.84261197 0.660626 3.293278 -12.618638 2.0140455 3.7978902 -2.4471972 5.9074445 0.8380618 -3.8087282 8.9061 6.013576 -0.19963959 9.615674 2.0195227 5.469481 8.885652 4.0752096 -3.7765088 2.8682992 -4.7472963 -0.1789529 8.221057 -14.203872 -13.905916 -8.8846445 -12.183686 -0.80818796 10.340953 -5.6003914 3.295279 -3.5817358 0.20613766 13.352197 3.3135142 -4.5504155 -2.374055 3.111811 -2.2208729 3.638411 2.3523376 -1.7413614 4.9224606 -8.770915 -6.9394736 -1.7798243 -2.0532327 -1.7930994 8.648909 0.97386956 -11.637552 4.6917768 6.763878 12.871971 15.81653 -2.2158413 -12.376934 0.23422568 6.4186907 -7.7033477 1.5090339 -12.51396 -1.2803601 -1.9830325 -9.916324 6.3567853 -9.91897 -1.8156232 -5.2762847 2.567697 3.719286 8.306313 3.3200264 -4.5682783 2.8867438 11.004654 19.90052 -12.296327 -0.07425265 7.523109 -3.5077543 -0.3049075 -16.382343 -10.220695 -11.307484 9.901538 7.5352077 -4.8437047 4.4308314 -3.8673096 8.094173 -1.1043296 6.305113 0.7407032 15.654663 -7.5268764 3.1191406 -12.419689 0.3278142 6.220786 -0.34143403 5.828384	Doramapimod is a member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has a role as an immunomodulator and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of morpholines, a member of pyrazoles, a member of naphthalenes, a member of ureas and an aromatic ether.
5281806	-2.2622693 1.8499899 -2.6351442 -3.4900708 -1.3470726 -7.094564 -6.6559606 4.9209065 -0.59326535 3.1351871 8.684722 -9.674467 0.60918456 13.754499 8.498261 -3.7564075 7.6202803 -0.63300204 -14.414094 1.9945735 -3.8194768 -7.3124437 -0.6508246 -6.8489647 2.203775 -1.62511 -0.38553014 10.498909 -3.7934537 -3.169553 -1.724052 -1.9720329 5.5437193 2.4958296 2.2376425 4.449716 1.1472349 3.2918088 2.1960971 -2.5252662 1.1110866 0.3278554 -0.9605948 -9.426226 1.862309 -0.7240472 8.549158 -3.1007037 2.4792416 8.652279 6.470521 -1.5186762 4.727207 7.204347 -0.77025104 1.4318693 -7.7493205 -6.5202093 -3.7134137 -2.6667702 -1.8591809 -2.8146374 -1.4548168 2.3610983 -2.576771 0.8269086 1.8449793 2.062844 0.6952827 4.080622 4.333368 -1.8479799 -2.712494 0.6965727 -3.1661854 -3.8677347 -7.8557 11.74417 9.157484 6.189021 -0.08208911 -4.4225545 -0.12604219 0.778303 1.1480508 0.036935925 -0.36106512 -2.944022 9.356912 -3.3183372 -1.0355855 -6.14905 0.53250825 -0.78169185 1.8685881 0.35129744 2.0437143 1.0280619 -4.813492 -0.30222166 -1.1984217 -7.9047613 -8.806091 -2.4511304 4.5857472 2.526056 1.3022187 -3.981652 4.5748973 -2.508064 -5.556658 -0.31800592 -4.4134946 -0.54532206 7.3916745 -5.9437866 0.63155454 -1.0220143 4.568355 11.422585 5.9230313 0.8727288 -2.9975743 -2.4160798 7.893813 -8.976205 5.613442 7.1502957 -4.8518863 3.987368 4.411203 1.8904853 -9.6545105 2.8500535 12.658436 5.0206237 -3.432111 -4.2686286 6.2825294 11.283697 -5.0246835 -3.7796733 -2.2228973 8.716007 11.064524 -9.327548 -0.47382978 0.5837293 -9.988072 -0.932317 6.851411 -2.8326693 -16.841896 4.398146 -2.6595688 1.0207005 6.344415 3.505382 2.2113733 -9.615764 -4.3456044 1.19909 -1.3508729 -7.4455976 10.319078 -2.992713 9.241205 6.3041906 -3.9202218 -4.1752186 0.46022218 6.0244827 6.5336847 -1.7196069 0.016785815 -1.1343874 6.4819508 2.0796914 -4.1286473 2.165858 5.33672 -2.6275232 -9.887159 -3.650589 4.4958563 -1.012828 -7.4818645 3.8244712 0.1986425 1.0911258 6.581909 0.23384063 0.27769828 0.85132396 -6.0160503 -1.334626 4.966954 -1.815817 -2.9096937 -1.6123717 1.8818352 -8.396406 1.9607198 3.9570022 -2.4075947 -0.5439729 -0.14075199 -4.2807417 5.596781 1.30318 -4.433787 6.929434 0.5275498 -1.9619539 4.6006703 2.1116965 0.43707564 4.8255105 -1.9756315 -3.7947986 1.1311878 -6.3908696 -6.912239 -3.1143494 -7.0229225 0.28301132 7.601658 -3.1102333 2.9152367 -5.205026 4.873711 9.488461 3.2330608 -2.7355597 -3.9686878 -1.1332219 -1.4035239 0.8818722 -1.4850733 -4.3161364 2.3030732 -6.1825094 -5.974127 -1.3242083 1.6177478 -0.33025292 4.2760777 0.5199492 -4.9650807 2.643653 2.1077006 5.6137753 4.5977507 0.26430482 -4.1766534 -2.273173 4.097405 -5.6870027 1.3564992 -9.754075 0.36991173 -7.120363 -6.1093535 6.545444 -8.8603115 2.0794463 -1.3010547 1.5956775 1.9741753 5.8326654 4.0991955 -4.6252394 0.029193034 12.893345 10.544678 -1.3790864 4.322682 7.202159 2.3855834 -1.4034625 -11.8568 -4.2263618 -6.4513793 6.811215 5.8216085 -5.350781 2.7403474 0.6214968 10.267037 3.5355537 2.8999782 1.814369 8.129745 -1.9350288 2.0628974 -4.5763803 2.3741412 -1.0588769 2.3430424 3.4042094	Psoralidin is a member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 2 respectively. It has a role as a plant metabolite and an estrogen receptor agonist. It is a member of coumestans, a polyphenol and a delta-lactone. It derives from a coumestan.
26098	-1.4004594 4.4837055 -5.8919973 -0.73649913 -1.0565865 -3.1597054 -5.772598 2.8490925 -2.8972828 4.675186 5.067092 -9.044373 0.95761 7.53242 2.766877 -2.0480304 3.0054529 1.0839665 -9.367562 2.9471698 -2.788392 -2.9039407 -1.8652921 -4.451804 -0.23319653 0.88747144 -0.15417743 6.7522473 -2.2559063 -9.6809 0.7865894 -2.066948 -0.26582918 6.949332 3.4004233 3.284491 -1.017653 3.7579846 -1.271122 -0.40664902 -1.0964497 1.4951684 3.7520978 -4.164394 -2.8903837 -0.87921876 5.0769024 -3.1722708 1.4072264 1.6377127 5.144502 -2.714278 4.652633 2.1371078 -1.3333306 -0.88452876 -1.0087252 -4.9554267 -3.4643261 -1.6135724 -0.2126311 -0.81406975 -1.0763845 4.957265 -2.5582995 -0.08018734 0.7503494 1.6059749 -1.7641177 1.6767094 -0.54151094 -0.5134679 -2.5388017 -0.50362587 -0.26374504 -2.4604754 -1.6696346 5.4336004 7.9413996 6.326122 2.259046 -2.721621 2.2317884 4.406179 0.42246377 0.5302273 4.3352056 -0.13226134 6.9851403 -6.210343 -2.142862 -0.5440083 0.90583324 -0.98684645 -1.3605717 4.1481476 0.77242035 0.65911734 -0.59572244 0.036089897 -3.203422 -5.4129176 -4.7569294 1.5692669 2.6325 1.4768552 1.872131 -4.1699467 -2.0968976 4.6722603 -3.3612185 -1.8286115 -6.9851847 -5.450796 5.0178237 -0.75938994 2.9900396 2.708545 0.6356226 5.62205 2.2595057 -2.0162747 -4.20654 -0.57363456 5.0865445 -7.594135 8.34809 4.8462534 1.5919628 5.0674114 7.5113516 -1.594289 -8.447417 3.1077995 7.2202306 1.51336 2.9950976 0.44674024 3.408425 5.920771 -3.3028839 -0.5217415 -1.8171511 1.1716032 7.9661827 -2.6813376 -1.9371359 4.6140075 -4.2754536 0.9502891 5.9679155 -4.0533676 -12.153568 0.9266613 -2.5074232 -3.8172896 4.107668 1.3697817 3.0360317 -6.1246285 -2.8190575 0.24248128 -9.527557 -1.5029235 3.645972 -4.662469 9.883769 6.9210534 -4.21922 -0.74142003 0.8100323 0.39236686 7.115926 1.9549843 1.9600084 -3.6333535 3.868656 4.8350315 -4.2198014 2.7743638 3.6965075 0.70147395 -4.02857 -3.2556427 3.2150133 -3.0489836 -5.1627293 6.980354 -1.2871989 0.6768307 6.202021 1.3992808 0.32694703 0.26530898 -1.3855287 -0.5701497 1.1953615 -0.3406246 0.50532377 2.1181054 2.4015694 -8.267324 -0.05872865 1.4032365 0.21988323 2.5192964 1.8989209 -4.793436 2.9604373 2.5492587 1.0343314 6.3016505 6.07206 2.5366855 4.326998 1.8475642 -0.69874275 3.2219813 -2.5961246 -2.572041 2.0036578 -10.133545 -5.2241597 -0.9219613 -8.919234 -2.0679023 4.625601 -4.8679414 -0.7163496 -3.924959 3.9769442 6.9867167 1.7678254 -2.9770088 -0.61336726 1.7923819 -0.20974052 -0.0209243 1.1424468 -1.929046 -0.073784105 -5.196214 -3.9160535 0.91711503 -3.0862756 -2.1554434 4.4365525 2.0198412 -4.445452 0.5971801 6.3476086 5.3889008 2.311742 1.0121713 -2.5362172 0.8429091 3.8828738 -3.5095873 -1.4988059 -6.489516 1.6031473 -2.872104 -6.3361177 2.013603 -5.364127 1.7537493 -0.52893007 -0.6944975 1.8957297 5.6648817 0.5488144 -3.3322067 -0.13374227 6.109513 7.4442525 -5.4205093 1.5894151 3.6053338 -0.01248163 -4.7672553 -7.6357546 -4.419889 -3.2396734 5.7992873 4.409968 -2.765424 2.3903403 -0.08159971 4.920015 1.5228606 0.8296232 0.035965063 8.640977 -3.5416558 1.6950493 -7.3388276 3.6216254 2.842814 0.6909934 3.580691	Apazone is a member of the class of benzotriazines that is 1,2-dihydro-1,2,4-benzotriazine bearing a dimethylamino substitutent at position 3 and a methyl substituent at position 7 and in which the nitrogens at positions 1 and 2 are both acylated by a carboxy group of propylmalonic acid. It has a role as a uricosuric drug and a non-steroidal anti-inflammatory drug. It derives from a hydride of a 1,2,4-benzotriazine.
129626745	4.6489277 9.14479 -0.36573678 -4.399845 -0.881391 -6.7207174 -6.270829 3.4095163 -5.3636684 6.625799 5.862515 -5.7236977 0.38819775 4.457136 0.9780711 -1.4951545 5.3430133 2.6575716 -12.450064 5.0604873 -4.11572 -5.8013716 -3.9495928 -8.596974 -6.5379252 6.5238996 3.3552208 11.814016 -3.1107755 -6.152547 0.5155578 -3.7511287 -1.3589855 7.3094635 12.624261 3.714035 -1.2471175 8.367487 -3.3253148 1.9727087 -2.4559085 -3.7354932 2.3373048 0.359125 -8.379705 -0.64966196 -0.69275284 2.0194886 -1.057712 6.1080017 6.4956574 0.6695497 6.922162 2.9915636 4.173911 -3.3654885 -0.7808198 1.2710984 -0.303419 -3.9163454 1.9922097 -8.832595 0.27530745 12.505867 1.1388999 -1.5001669 1.9310563 0.92876416 4.0417275 -7.562493 1.5015981 2.4907262 -6.033601 2.374891 -0.13993657 0.77341527 -5.5113544 8.317884 2.0367613 1.72517 -6.274153 -1.260077 3.3258965 7.9628353 1.9451034 -4.1610346 1.4067035 -1.2332886 10.512848 -7.177633 2.6098285 3.2193184 4.879867 -1.2692044 -2.4883986 1.0626931 -1.7898774 -0.7370512 1.1308199 -0.3176405 4.386359 -0.5990778 -6.7027497 -2.9213543 0.20997982 5.7768774 -3.2590115 0.38609463 0.54782856 7.914797 -5.499219 0.24823186 -5.8882856 -3.0228364 2.5114546 -2.5313818 -4.217227 5.8789964 6.894105 7.0522566 8.732512 2.7353504 -2.5294917 0.6667613 6.876858 -15.462689 10.036382 9.523762 -6.0318484 6.8075786 8.131537 -2.3156488 -6.08274 4.312813 8.965241 -2.9292138 3.7214918 2.2593288 10.27534 4.0066857 -1.5761131 0.2877035 2.1965125 6.238338 8.214871 -9.971398 -4.2909436 9.1799345 -7.951468 0.82542926 0.5743099 -0.8519763 -9.388306 1.7638507 -2.0600076 0.32460475 5.1088834 8.808001 11.724045 -3.6087072 -12.832979 2.9438078 -2.8391688 -5.6171384 3.4362187 -0.87215567 8.352613 8.429734 -5.6798067 3.0429087 -0.40858528 7.557465 0.43539843 1.1280377 -2.3875244 0.9006583 9.816569 6.288741 -5.032394 -4.078687 -0.1499471 1.7108034 -7.583395 1.2587703 6.3946657 2.119296 -2.3093505 -4.0946727 4.759033 6.111985 4.0067196 9.155005 -0.09744171 -1.9307176 1.3263923 5.5442853 4.651599 3.7266397 5.1699524 3.1264713 0.55326176 0.99030447 2.3020117 3.5606794 4.566706 -3.2150462 0.52099913 -4.309991 1.971746 -0.001989551 0.8187769 0.5439829 2.920885 -8.629308 2.2049007 -0.0011523068 -0.43497944 -5.3514957 3.569457 -4.7602534 -1.313779 2.6457236 -3.473212 4.458337 -12.342707 -0.1327062 -8.525051 0.99425846 -4.1640086 5.496632 3.218959 -0.5657327 0.25284967 -2.349518 1.9891391 -0.27323136 8.807836 -0.764559 -7.0865436 -6.0363936 -2.7187676 -3.3968441 -0.1652877 -2.3216112 2.8680675 1.799185 -2.0131626 -1.7268476 -4.8050523 3.1479015 8.135267 1.2262262 -1.7425857 3.7487319 3.9369667 -1.5154798 8.941004 -5.675415 -8.211752 -2.6819403 1.2290578 -3.9964848 -3.530008 -3.5205064 0.89494073 1.0241411 5.2777824 -4.826447 7.1883183 -1.7786748 -4.5809083 -1.5941479 0.30630007 -0.22792013 3.5673366 8.766932 -1.2657232 -2.32519 3.404659 -3.84368 -6.1526356 2.0193284 -0.45462742 1.3390144 5.7637167 0.36340612 -3.845321 -2.855346 7.704875 4.884897 2.824235 -1.1406813 8.955615 -1.9577372 1.0314568 -7.216851 3.179821 -0.7865841 2.4049592 4.1115036	Carbocyclic thromboxane A2 is a member of the class of thromboxanes that is thromboxane A2 in which the bridging oxygen has been replaced by a methylene group. It has a role as a vasoconstrictor agent and a thromboxane A2 agonist. It is a thromboxane, a hydroxy monocarboxylic acid, a bridged compound, a cyclic ether and a secondary allylic alcohol. It derives from a thromboxane A2. It is a conjugate acid of a carbocyclic thromboxane A2(1-).
126456539	3.9353757 7.243143 2.129048 -4.067162 -2.469296 -6.491391 -5.2875066 0.9907773 -7.763887 8.084388 11.689701 -5.4118648 3.0627818 2.2018242 2.2425406 -4.767056 4.804133 4.6224365 -11.740854 3.3001585 -1.5105635 -2.99073 -2.1639314 -7.631007 -5.6915045 6.1805873 2.159117 11.245528 -2.599626 -6.3559456 -0.48935628 -6.5071383 -3.0943353 4.8772736 14.149125 5.179514 -0.4886451 8.923319 -0.24548605 4.7919774 0.23880063 -7.2216506 -1.0070503 -0.9704567 -7.283055 2.7068934 -0.020010218 1.7401414 -2.9391801 5.39151 8.579986 3.5327857 7.9291234 5.818467 4.5187073 -4.648764 -1.7824265 0.51410186 -0.7393231 -3.2523785 1.0032427 -8.17243 -2.0738537 10.445132 1.8909159 0.14838555 3.0680807 0.4713968 5.0729556 -10.925874 3.6854815 -1.4159398 -4.3288713 0.620514 -0.64859414 2.4665682 -4.4955626 8.202284 2.3782077 1.569457 -3.406876 -0.284384 2.2472618 8.778742 2.2463002 -0.13126977 -0.66457546 0.09621646 7.4473705 -8.209786 1.9106406 4.0955095 7.1445417 -2.5892925 -3.6709402 -1.1831378 0.11514152 1.6390692 1.7007892 1.4715772 4.0434027 -0.036878675 -6.016757 -0.42832685 -5.9734893 5.6973953 0.083649114 -0.7362443 4.1623297 6.685161 -4.6358705 1.4069638 -9.738978 -4.8450894 0.8516583 1.6216474 -6.605671 5.885424 7.3540144 8.498964 13.670032 -0.0007075146 2.3166447 0.13861926 9.418736 -19.239258 10.161913 12.203849 -5.790928 10.368237 8.994297 -7.0160213 -5.1300526 3.8967183 9.391722 -2.4710987 5.2693996 0.042479966 11.2769165 5.7127094 -2.101953 -0.5610907 3.370136 5.7751083 9.729043 -12.376118 -3.0046575 10.399148 -7.9662814 -1.3679134 -0.17681402 -1.1713074 -11.218252 0.8383351 -2.2157962 1.8314769 1.7258475 7.6968327 13.787233 -4.0714025 -12.427222 5.444346 -1.9452875 -5.2984614 8.7097025 -0.53056115 4.325836 10.409184 -4.713636 4.7986794 0.5021802 6.549584 0.5817997 3.152803 -0.43473282 1.6918871 10.752314 3.6490808 -4.1013303 -2.9896257 -0.11570543 3.9142056 -4.758981 0.01953721 6.400692 0.7129346 -3.228782 -2.1306577 3.8697755 5.7931237 2.1886783 9.256227 0.4597599 0.031481758 1.4027467 6.478645 5.5794935 3.5634856 5.1335335 2.7795405 -0.2746391 1.1916294 2.8099122 2.331608 4.4653025 -4.96994 0.75650454 -5.20456 1.5441839 -1.8559635 -2.9645772 1.6185668 5.4900155 -9.362152 3.3106327 -2.4601057 1.4652021 -7.076581 4.6555796 -4.172548 -3.27479 7.4953036 -5.8147345 4.3908873 -14.324342 2.92185 -8.362938 -2.1719632 -4.530016 4.3924446 4.963055 0.8994508 -0.48497814 -4.490452 2.8560112 0.5141499 11.283843 -3.6772633 -8.5633955 -6.4830055 -1.9287322 -2.024711 0.26473856 -2.816688 0.67419267 3.9578035 -1.6779029 -0.014515623 -4.177629 9.9557085 9.491452 2.489473 -2.406092 2.3996065 5.38856 -2.888732 9.319397 -3.6607695 -9.629698 -5.8494077 3.6585832 -5.1756625 -3.105009 -3.4862938 1.5650237 1.4920609 6.6608615 -3.233016 8.9356365 -2.4052484 -5.6458135 -1.1239319 1.925131 2.2523575 0.113475606 12.463419 0.89615357 0.91254544 6.6238756 -4.2864323 -6.1787586 5.8185515 -2.6803088 1.4253725 6.9064713 5.7055125 -0.20101224 -5.2565746 8.019265 6.8206415 4.895688 1.0080913 6.429961 -1.0315835 4.3570967 -2.42115 2.0992362 1.0769778 1.4716332 2.1310537	(5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoate is an EpETE(1-) that is the conjugate base of (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoic acid.
15269	1.3039038 1.2487526 0.10193636 -4.1676316 0.74118674 -2.0201705 -1.3693936 2.6649563 -3.6660736 1.6164193 2.9977887 -6.6851897 0.4435109 -0.7179673 -1.4225854 -2.193747 -1.7542038 1.3511176 -4.6702714 -0.7907671 -4.0419374 -1.846825 0.0971922 -7.1300836 -1.3354874 3.2857034 -0.011258017 5.3994236 -3.331643 -3.0368311 1.3483379 -2.851163 -1.7127612 3.6759987 4.4062166 3.3841956 -3.358307 6.707026 -2.330995 3.9049504 -0.6970411 -5.329082 -0.5337879 -1.8089962 -6.1304927 -0.83501893 -0.891078 1.5582457 1.0332892 4.194471 3.6182537 1.7476826 2.8784926 3.2588959 1.7577895 -4.0408635 1.9114603 -1.4923692 0.008133054 -2.4217966 -1.8817958 -7.0580645 1.7241386 8.228102 3.4197264 0.673967 0.14845811 -0.21501637 0.99833065 -1.4544706 -0.9512767 -0.59769106 -3.8103666 2.4490802 -1.248109 -0.026736543 -0.5109237 3.7481694 1.0311477 1.3117852 -3.4810786 0.58400077 -0.18675576 4.690421 1.298817 -0.9578325 2.241992 0.747518 7.7660027 -3.5435636 0.7660255 3.564489 2.5249395 -1.3614972 0.39650905 0.8425951 0.03537529 1.1050677 2.735571 4.6354938 2.5630846 2.366265 -2.273119 0.4084828 -4.3687086 3.2856276 0.38162142 1.366429 1.0117056 5.215073 -2.891806 2.0550926 -5.0744267 -1.2282944 0.035108957 -0.7053808 -0.09244178 2.771883 3.2390857 5.648315 5.9894795 3.082294 -3.299972 0.58432347 1.01711 -7.950268 4.1164765 6.0906196 0.97852755 2.6022577 7.8891354 -4.475008 -3.18505 2.405203 2.6435006 -1.7287314 2.3572817 2.580575 7.713192 -0.44303215 -4.747906 0.5320293 -0.8707273 2.5789828 5.339838 -8.678563 -3.1048784 5.184238 -4.370786 0.6702481 0.4867745 -0.95791554 -4.6808124 2.955754 -2.517841 0.29397887 1.9371316 5.4278064 7.2762923 -0.4915703 -4.399323 1.2523421 -3.184203 -4.887234 3.5382862 0.88969916 2.8879468 5.163053 -2.451763 3.1919777 1.6138054 6.1411786 -1.5045576 1.3638816 -2.0730538 -1.5452008 6.569211 3.6660972 -8.035175 -8.808674 1.1611718 1.2488033 -1.860851 1.1075692 4.4519734 2.6844869 -1.4332616 1.3722916 2.7157004 6.21932 0.99036026 7.2406836 -2.1460755 -1.0272338 0.24951985 -0.19593343 0.39348894 4.1506696 3.1613503 1.3824849 -2.7943513 -0.17820525 1.5903041 2.6510253 0.24763858 -4.026268 1.0171531 -0.12665236 0.17694221 0.40400755 -2.3136315 -1.6135569 1.9168191 -4.9239316 -0.4878543 -0.28373185 -3.540811 -0.5612762 3.837465 -2.0027573 -2.4463742 2.2601807 -2.825505 2.0796533 -10.337376 1.3534198 -2.6555526 0.15083224 -4.400841 4.4170017 0.42180455 1.4303153 -3.480197 -2.915112 1.6026183 -0.014895827 5.573217 0.09592834 -1.8045812 0.6072241 -1.9831685 -0.5673205 2.9901497 -0.89647686 2.0089836 2.34339 1.4670477 -1.3429923 -2.8249257 3.0833507 3.0277524 -0.7360943 -0.81901294 1.5410548 0.60057694 -1.9472747 2.7453918 -2.8633854 -3.7981358 -1.4079733 1.1386344 -2.1288705 -1.460215 -1.7605284 3.5109196 1.14527 0.4947691 -3.7649755 4.1108646 -1.0002105 -2.0792146 -4.153198 -0.10565824 1.325959 0.7297605 4.587299 -0.9824828 -0.7351779 4.1610894 -2.906867 -4.1248536 -0.34401917 -2.1013298 -0.3147283 5.264575 2.4415472 0.30926532 -0.29949057 3.4183471 3.3219638 5.0308 2.3424227 3.676356 -1.7015581 0.7190477 -5.595671 2.1429543 -0.14142473 1.1080115 3.0185225	2-methyltridecane is a long-chain alkane that is tridecane substituted by a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a tridecane.
599086	0.901814 6.61836 -2.8418415 -0.17549387 -1.6344768 -6.084382 -9.045094 0.43331262 -2.8408148 3.1025937 4.492167 -6.206826 -0.1838404 9.560169 2.75616 0.5283553 7.759382 3.2309942 -3.3847704 4.5569706 -4.4510393 1.8282449 -4.2392035 -4.3524437 -1.4059292 -0.9098376 -2.0921443 8.828087 -3.8641374 -4.718353 -1.0510023 -2.462061 2.1980653 4.5572157 1.9105606 1.6606987 2.9427285 0.9638143 -3.8744795 -1.1823909 -2.846121 2.8892648 6.86567 -4.1408167 -1.8189876 -3.3885758 6.1605425 -2.4729176 0.48744544 -0.5186007 5.1541715 -4.753562 2.6744509 1.1232966 -6.076041 0.9381335 -3.203658 -0.7929964 -6.4841747 -0.9326966 3.287731 -0.35126102 -3.3433175 8.160871 -1.6051298 -1.5379016 -3.1538167 2.5434856 -2.200532 0.9951515 -2.8374064 2.7816603 -2.467132 -2.5484924 3.4368603 -3.8135753 -2.4877217 10.670972 8.063322 9.762473 4.937546 -3.4587574 0.36623347 7.592577 -1.927699 -4.054714 4.0138783 -4.885576 10.080404 -4.0662675 0.37320572 -5.764323 -1.7889451 1.6654041 -2.123472 8.572728 -5.218948 1.4217217 -8.290591 -0.48201752 -3.873549 -7.22143 -6.829683 0.86975646 6.2402306 3.352819 1.7376373 -8.639914 -2.5847766 5.8818293 -0.5559988 -4.1651154 -2.6863894 -3.8025055 12.766176 -5.4003973 3.3123941 0.7571368 3.0373898 6.0652533 -0.12520254 -0.41939652 -6.4570537 1.5921377 12.062 -9.715591 7.849785 3.9112303 2.6413784 6.027911 3.2310512 -1.6361625 -11.153619 4.038514 9.805959 4.4543576 0.18378142 -2.5032659 1.7753369 7.2781167 -3.7883198 -1.0618536 3.3778865 2.9695985 8.090164 -2.5750551 -5.676474 4.7905173 -4.6747613 3.0244977 6.04838 -4.372429 -12.904917 0.9540824 -0.34011292 -2.156605 2.7690964 1.5817885 3.7781775 -6.975688 -1.3866417 -0.5686402 -11.433672 -2.1464658 -1.4313924 -3.3007393 12.775451 4.9876223 -5.374735 -6.802967 -2.5608833 0.60965 7.3997455 -1.586592 2.7396445 -3.298827 0.39662355 4.970093 -7.06816 4.5044374 4.8823476 0.48799875 -6.108316 -3.8782544 7.794834 -4.4685965 -6.3994985 6.1456947 -2.4273708 1.7118318 11.5047455 -1.3040413 1.0525873 -3.9894123 -3.9641051 0.38207984 5.723601 -1.8449886 0.35202962 2.4859653 7.250173 -7.886679 3.5653017 3.2743456 4.8039913 5.5678487 5.2891946 -4.9412665 3.9196036 4.971751 1.5310423 5.4745913 -0.059546687 0.57009256 6.6060925 0.7229496 1.079277 -1.1050961 -4.1009145 -1.1291318 9.195749 -14.108895 -4.7027617 -7.7928734 -7.5588036 -5.2512445 3.3513436 -4.7713356 1.8651453 -1.3098562 1.9340086 7.169073 4.9770737 -1.3503611 0.49131823 0.71520483 -1.5313466 1.3589141 -0.12093725 -2.855715 -0.6129799 -8.111179 -7.538653 2.2952588 -5.66496 -4.411418 2.4266474 3.2917395 -5.2417197 0.98127127 6.424301 8.179101 3.3751097 -2.1862931 -4.2468414 3.4895477 4.0328374 -5.4260054 0.7993449 -6.8226504 -3.5590117 -1.4202129 -10.005758 1.7274784 -9.404493 -3.387088 -2.1485991 0.75200725 4.0581136 5.4187517 3.2504134 -4.68581 -2.6615164 12.22231 10.589458 -6.872362 1.2685726 6.372612 -6.5911922 -5.2131968 -12.730119 -6.4543653 -9.13218 6.68451 3.3159108 -5.3904552 -0.6168022 1.2646085 6.280007 -1.0650461 1.6226027 -1.1257188 13.025804 -2.00225 0.83840525 -6.8186 1.7281815 -2.1096835 0.94186866 5.415237	Chimonanthine is a ring assembly that is 2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole substituted by methyl groups at positions 1 and 1'. It is a ring assembly, a calycanthaceous alkaloid and a pyrroloindole.
5283992	4.1481414 6.136496 -4.841888 -2.1441777 -4.7132072 -7.366787 -6.262813 0.015514219 -0.24171582 10.048558 6.1551843 -8.90614 -0.22117382 10.976245 3.5264952 -0.8609902 7.953512 -1.9837236 -9.346304 5.904184 -8.254445 -9.137506 -8.336299 -1.5167787 -7.1936088 3.2526002 0.14080292 15.163572 -1.3322146 -8.032152 -0.53443146 0.9646467 -1.2908738 7.1984687 8.942292 2.4902008 -1.542812 4.8481126 -4.4761357 2.6009953 -4.4746857 1.5204402 11.194291 -3.229821 -3.1274633 -3.4992397 3.0762408 -2.5503259 -2.3969731 5.2401013 6.3339243 -2.7707102 5.827489 0.40745777 2.3647935 5.154342 0.94615066 3.453004 -1.1424605 -0.887685 5.960783 -8.06595 -2.8704674 8.287548 -3.312369 -0.3889 3.1873822 5.327428 2.3135295 -3.7142813 -2.9201448 3.5069697 -6.839297 -0.9171951 3.9648373 -5.863402 -1.5472233 8.7865305 4.3690815 5.321405 -2.1013618 -2.5676124 -0.47804534 7.9409213 2.6862886 -7.466173 4.5529323 -3.0865703 13.097981 -5.372959 3.5764017 -1.3619268 -1.6662035 1.5454446 -2.6341202 6.508019 -2.0470977 0.96794057 -5.2822404 -2.2841306 -0.78867465 -9.148962 -9.495297 -0.7424258 4.480088 3.2966137 -6.500804 -7.935056 -5.5477123 7.886769 -9.004195 1.2150074 1.070826 -0.6631087 5.7585516 -4.0011115 0.178994 -0.514409 4.8855066 7.7185593 4.2067943 2.3333898 -4.780927 -2.5763156 7.315964 -10.756581 10.361142 5.917399 -4.432007 7.601517 6.9889627 2.1986125 -9.037307 0.019212961 7.731742 3.0289338 4.8488126 4.49924 9.173554 6.368222 -6.014033 0.8193488 0.46669185 6.118475 1.5128378 -6.4440384 -6.2208467 3.1539068 -4.3184724 -0.12944356 -2.8290148 -5.3821697 -9.20615 2.7450979 3.3014503 -2.9195786 6.200216 4.2556095 5.641593 -2.6606207 -5.3118653 3.1259933 -6.9980435 -5.2274566 -8.175899 -3.488743 8.02476 1.6925933 -6.287818 -2.4851754 -1.3208545 4.096629 1.9709747 2.3307478 -1.2119584 -4.695057 1.162205 7.804319 -4.056885 0.74685496 -0.05938077 6.245628 -8.027732 -1.4111702 6.259932 1.0446784 -5.614337 2.7738185 2.598085 4.7443576 8.336464 6.6033397 4.8745666 -6.546309 0.5904605 0.94382685 8.755614 1.5298516 2.4604821 2.362984 1.1670258 -1.9219615 5.3957753 7.146565 3.5186722 5.3504343 4.5042415 -1.8383545 3.1842287 5.4325976 -0.86981905 0.94104636 -3.1465938 -6.4730415 3.6956406 0.5088481 -1.3943944 -3.6884096 0.35540563 -0.6827479 4.410892 -6.1248574 -5.287942 1.148384 -2.5007637 -6.4740477 -2.0662215 1.5234215 -1.1488978 4.7689133 1.0522013 1.6010172 3.987031 -4.3458934 2.8937566 3.3657827 5.1391363 -0.5536579 -0.8840034 -9.184028 -6.4219594 -1.1174026 -5.064894 2.9456637 -6.212199 -2.9719112 -0.34788978 4.145662 -4.9046826 -5.2565026 5.0515633 1.9175439 -2.8437307 3.3951185 -0.60000265 5.732018 7.08388 -2.1425383 1.1827548 1.1281039 -5.6408978 0.66545546 -5.541083 1.6902674 -5.899544 -2.9185565 2.3213918 -3.6680427 4.043662 -0.8809114 -1.7578303 -1.4166343 -3.5192034 7.236617 8.059793 -2.1968915 -0.6946941 0.21189868 -1.366406 -7.6464105 -10.221728 -2.9791555 1.4200364 2.3154552 2.7671056 -6.1818933 -9.882445 -0.4072349 8.558832 3.5001876 2.237395 -0.09013193 11.248835 -0.63265693 -3.9859223 -10.495195 3.368082 -2.644044 0.91267675 5.500844	3-oxochola-4,6-dien-24-oic acid is a 3-oxo Delta(4)-steroid that is the 3-oxo derivative of chola-4,6-dien-24-oic acid. It has a role as a human metabolite. It is a 3-oxo-Delta(4) steroid and a bile acid. It derives from a chola-4,6-dien-24-oic acid. It is a conjugate acid of a 3-oxochola-4,6-dien-24-oate.
5358904	-2.2761219 2.1832292 -1.3219557 -2.4585235 -1.011587 -5.955098 -6.2930408 1.988229 1.5739385 0.624213 8.643402 -9.883481 -0.68587124 14.710772 7.132873 -1.4183375 6.138907 -1.26631 -12.200922 5.723339 -3.1628268 -4.958317 0.7042543 -4.757524 0.69388705 -0.7131348 -1.7430235 8.0377865 -2.8182108 -3.221539 1.2095739 -0.11790959 4.672907 4.7919936 1.0784285 4.255338 -0.39086577 3.0358915 1.6790562 -2.2296095 0.05675727 2.8281555 -2.048484 -8.7940855 4.245594 -3.3766756 7.6110873 -4.737372 3.4785995 6.8704076 6.0051417 -2.8816733 2.503058 4.4561806 -0.64857477 1.7772708 -4.7548666 -5.3316994 -3.7896504 -1.7476689 -2.9175909 -2.1806223 -3.2296088 2.126559 -0.86966443 -2.3692353 1.0490007 2.9017272 0.4551058 3.980009 2.994761 -1.6928622 -1.4009974 0.77531934 -2.7647066 -3.8911033 -7.9173646 10.59637 7.9816194 7.866865 0.7955572 -4.4917445 0.3731798 0.72567266 1.5593481 -0.59537923 -2.077041 -3.079895 9.830209 -4.7025 -2.4689066 -4.6019955 0.15660323 -0.21211837 3.22303 1.0228552 2.7555168 1.0223348 -2.2954993 0.7487391 -2.0574708 -8.521312 -6.665201 -0.6182815 4.0223045 2.725826 1.2309774 -7.7076592 2.4964945 0.37317514 -4.6257005 -0.6070805 -3.0942178 -0.63553244 6.8528438 -3.2276053 1.2084277 -1.0209447 2.6104932 5.9753795 5.214197 0.64684844 -3.661718 -2.8016741 7.0023 -7.864916 6.546039 3.6907227 -5.7187676 2.5133426 3.0647187 1.719605 -7.469236 1.6955473 9.875665 5.438674 -1.1059527 -1.9781101 3.131951 9.589242 -4.1461067 -3.0876634 -3.9776387 4.2913094 9.838649 -6.1645145 -0.9181064 0.6504386 -4.8992023 0.66014475 7.0289736 -2.160696 -13.689117 2.7435927 -3.585812 2.6931603 5.466251 1.5211655 1.1840297 -8.110674 -3.8721197 0.32987422 -2.41532 -3.3816538 10.798589 -3.8639717 8.761312 6.177072 -3.2139716 -2.929908 1.533541 2.96974 5.2731633 -2.6513925 1.462189 -1.4670042 4.3048425 2.5100377 -3.0701606 2.7573411 3.8758686 -0.38098788 -7.3766747 -3.4610512 3.4170337 -2.627217 -6.411875 4.31966 -0.04941342 1.3943597 3.596815 -1.7514125 0.5123397 0.28995577 -5.646502 -2.1830916 1.4565942 -3.2390828 -1.7190068 -1.6093744 1.6613541 -5.5517435 1.3053974 2.90971 -1.4265401 0.2585521 -2.4789262 -2.2623835 3.663307 2.553017 -3.8439078 5.1007247 -0.005993113 0.341958 3.6274383 1.5137907 -0.5512747 6.374823 -1.704395 -3.3803606 2.2965696 -7.6449714 -5.8851485 -2.449532 -4.9400387 -2.0984068 8.681769 -3.1301 2.2188027 -6.184085 4.413664 10.55717 1.6091268 -3.8842764 -3.935397 -0.5945789 -1.9105632 1.209159 -0.38734117 -1.9053704 1.3999418 -5.7629714 -4.1685233 -0.52924734 0.7138329 -1.7315345 4.5564423 -0.08156258 -3.2287583 0.63550115 -0.50865686 4.683462 5.7463207 -0.7110395 -3.7091804 -0.5244374 1.9043192 -4.5097976 2.339306 -7.3628983 -0.68422776 -5.2011833 -4.8146796 5.4693975 -7.462097 0.8170291 -2.0129619 -0.25406033 -0.5866299 5.017401 4.1741567 -4.6011066 0.1564285 9.309324 9.431221 -2.8699532 4.7426963 5.1642566 2.7324948 -1.9194195 -9.355428 -6.4144144 -6.8745604 6.859206 5.454476 -4.643981 3.127881 0.5075431 7.3536496 1.4217751 0.071375675 1.0829363 8.052608 -3.2791371 2.2553287 -4.3652253 0.36946136 -1.0072498 1.2082142 5.1719694	Lichexanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at position 1, a methyl group at position 8 and methoxy groups at positions 3 and 6. It has been isolated from the bark of Cupania cinerea. It has a role as a plant metabolite. It is a member of xanthones, a member of phenols and an aromatic ether.
11551129	-2.6382563 1.9315763 0.83693784 -0.4070511 -1.2254848 -7.538028 1.9130265 -0.30649757 3.8787496 2.5218704 0.5978828 -3.1006463 -2.811319 1.3906498 2.0400465 -1.5799398 1.9131508 -4.534921 -10.109347 5.276125 -3.3806152 -7.1942964 -5.6236324 -2.5458522 -3.8494322 1.1552739 1.2038244 2.7925625 0.7371917 -4.4042616 0.9033987 -1.4094386 2.0843744 5.041122 7.381268 0.7811733 -2.2055767 3.9526687 2.702038 0.8466533 -4.3805656 2.1672592 -0.46670026 0.57173395 -2.7897007 0.1806993 0.67411876 3.1489277 -1.1454059 9.146937 3.7900767 -1.4583706 4.230373 1.558763 7.0287356 -0.057893343 -1.2836272 4.0465684 -1.272303 -1.8069998 2.1990256 -3.1480632 2.2456772 2.7601185 -4.211345 1.4412998 2.7243097 1.823556 -0.8513807 -3.0658867 0.522829 3.2258058 -6.327155 0.61553115 -0.65725124 -2.4052925 -7.5771346 3.9286778 -0.49441594 1.0991962 -5.0628433 -3.3302858 -3.1057544 2.792181 2.8342836 -1.9002163 4.3288803 0.2646016 4.307696 -0.8791253 -0.98560345 -0.08902743 0.2335338 2.8087425 -0.9348109 -0.644401 4.74717 0.95470774 -0.60385066 -1.8226712 4.8749714 -0.25421214 -6.0475183 -0.4790957 3.1359403 0.56627756 -0.77745485 1.1921422 0.48707753 3.5237372 -3.6922586 2.1493897 0.3325346 -1.0636295 5.1134872 -4.101343 -1.0062283 2.8611853 4.407941 4.3455954 2.6604483 1.1236832 -4.6083474 -0.9616695 2.92441 -7.6158757 7.833669 4.662037 -4.6562786 4.2951374 1.5871332 2.4932778 -7.0992455 7.3328805 8.587933 0.55142033 1.8599578 -1.5875823 9.430277 5.4704795 -2.867806 0.5155588 1.9012682 3.0928528 9.9768305 -5.058331 -4.154626 7.9310856 -6.0899615 0.68255734 2.8569503 1.0294404 -5.8615613 2.8594437 0.5210117 1.1745713 8.054481 4.811374 8.485733 -2.6568236 -7.9745903 0.24203496 -4.5725646 -0.8680163 2.1978018 -2.6620736 11.920935 4.5266376 -5.308141 0.63856643 2.7219791 4.9341006 3.7778707 -0.096189484 -1.214876 -0.48462152 7.4407425 6.6735024 -1.6867604 -1.825871 -3.4583983 0.46723157 -3.9271538 0.53292614 0.89850384 -0.9966219 -0.26626208 -2.7959049 1.6660041 0.2801758 4.8308783 3.3245196 1.3138862 1.3155606 0.58523715 3.1355317 1.4382452 0.8406759 1.8625323 0.86677176 0.05555685 -1.0290025 3.0383563 5.779945 1.2877866 -0.6632277 -0.030994862 -0.31355777 0.19985002 3.2503724 1.2419425 -0.09700441 -1.9695001 -0.8768629 -0.46976402 4.276424 -2.1170535 1.2232096 2.743012 -0.98694134 0.07371525 0.14683598 -1.3024918 4.058547 -3.1812973 -3.0838902 -4.4241023 0.9649288 0.39440146 3.2007818 -0.18258186 1.5697316 -0.11510973 0.120048374 0.0878965 0.9358305 3.2469654 0.16914709 -5.2090445 -2.5809338 -0.78487736 -0.9339465 -0.55792695 -1.3410959 2.5710702 0.46429878 1.0968922 -2.8862913 -2.8253992 -1.0528895 2.315326 1.8910714 -1.1007522 3.4790528 2.4922721 3.6886263 0.79579115 -6.1054053 -2.6746674 0.6080667 -2.7604134 -2.8294797 -0.12060386 -0.661372 0.7922573 -1.3819942 3.9375057 2.651114 5.9301643 -1.4842281 -0.7057103 0.4584016 1.6193751 1.2593548 6.495569 4.5335693 -0.5993566 -1.798911 3.1800976 2.1239727 -1.0602335 -0.43091375 0.8487068 0.75456333 5.1550107 -4.207147 -2.976551 -0.5143919 5.101058 1.6488034 4.6469603 -3.4916012 7.4149704 -1.911099 1.5237212 -7.5747676 -1.2486031 -0.46415564 3.9972644 1.8622416	1beta-methylseleno-N-acetyl-D-galactosamine is a monosaccharide derivative that is N-acetyl-beta-D-galactosamine in which the anomeric hydroxy group is replaced by a methylseleno group. It has a role as a human xenobiotic metabolite. It is an organoselenium compound and a monosaccharide derivative. It derives from a methyl N-acetyl-beta-D-galactosaminide.
100615	-2.2091026 1.6269709 -1.7345908 -3.5179 -0.09188557 -5.6388173 -3.5478408 2.0888033 0.6387321 0.92792845 7.4172306 -7.9864817 2.7281625 10.477478 7.313261 0.94296837 5.2128553 -0.5949938 -11.014528 4.2437315 -2.241147 -5.649532 2.9156878 -5.127128 2.0347576 -0.2385222 0.4051029 9.075615 -3.3775105 -2.2406225 0.8849418 -0.93561167 3.934394 4.9730716 -0.7175909 4.138959 0.5628746 2.2020168 0.48812592 -1.8645762 -1.4623691 1.3432788 -0.36462775 -8.419556 2.5585883 -3.0828595 7.605572 -4.423363 3.9142604 7.9239883 5.001408 -1.1705889 3.30634 3.5012345 -0.88178194 2.4619114 -6.6276717 -2.5131207 -3.0028777 -1.5063932 -3.29957 -3.1715398 -1.807533 1.7659892 -0.57317895 -2.71407 1.1696842 1.8394289 -1.8369163 4.6455574 4.6319637 -1.4553132 -1.0300821 0.44286525 -3.7711208 -3.6688883 -5.7502728 8.190091 8.856836 6.6819735 2.1417856 -3.2981663 -0.48187068 -0.85138375 0.5037479 -1.0579 -1.3260064 -2.8831358 9.339718 -2.9068272 -3.0123084 -5.381822 -0.3606686 0.09781058 3.4966872 3.0177207 3.1325693 1.7924914 -5.027564 0.7739507 0.9436531 -8.730962 -7.347932 -0.93600947 3.5440495 0.9300255 -1.0745507 -4.512771 2.528709 -2.6068869 -3.632212 -0.791422 -1.7734411 -0.6763813 5.433627 -3.4637187 1.3840959 -2.1238394 0.5283762 6.18433 3.9657974 0.15339074 -4.19675 -2.8076103 6.7891054 -6.3598986 5.2089176 3.4777067 -4.2090015 1.4377346 2.0806215 1.1153232 -8.017695 -1.5039625 8.2036705 5.4640656 -1.573432 -3.0107741 4.6897354 7.3706 -4.8506374 -2.1299703 -3.5071597 2.9507496 8.490248 -8.064316 -1.9580768 -0.17621902 -6.06131 1.7685915 6.6691394 -2.6914756 -14.635592 2.7680655 -2.1656034 3.354452 5.8000994 1.6936276 -0.74623346 -6.637694 -2.6034908 0.15586407 -2.1949012 -2.4436216 7.076161 -3.3129215 8.807876 5.055032 -1.3233721 -4.862483 -0.34119654 0.9780974 5.8215814 -1.9109386 1.7147729 -1.4408295 3.0959463 2.5375478 -3.6471682 3.1189604 3.564672 -1.1937091 -7.253129 -3.0764363 3.4746618 -2.827774 -5.4556603 3.5219665 -0.7907263 3.3827329 3.7060554 -0.30520004 0.48652187 0.18803146 -6.017523 -0.82716334 1.6183236 -3.609897 -0.764259 -1.9892687 2.2308376 -6.408528 3.3697114 2.649359 -2.7697866 -1.2391772 -1.4432259 -1.8446912 4.5201626 3.0959582 -1.9072658 6.2743893 -0.71309185 -0.05754696 3.072678 -0.28311598 -1.185992 5.32786 0.45175058 -3.5006993 2.7858024 -6.8112245 -5.9682794 0.0037944317 -5.871056 -2.5096962 6.7978916 -2.6638265 0.9658614 -5.0944657 4.6891375 9.217795 1.3918892 -2.9697466 -3.3117106 0.9594414 -2.3893673 1.2394257 0.85173243 -2.333067 0.5866941 -3.6955514 -3.0483391 0.1518723 1.7954435 -1.4737138 2.0193949 -0.2798089 -1.8381046 2.2668836 -0.84475976 6.415301 3.8100684 0.6223537 -4.1483307 -1.5350775 0.557607 -5.1323466 1.6170927 -4.075479 0.13169646 -4.6024146 -4.3735023 3.414048 -6.713276 1.3331815 -0.48634043 1.5883474 -0.14881176 5.1804657 3.6914554 -2.9234173 -0.25331187 9.169557 7.3958554 -4.4117537 4.84267 6.147786 3.2957437 -0.92054874 -8.028701 -5.7744436 -5.587761 4.878662 6.5471706 -5.674019 3.4040015 -0.32853496 6.0977874 0.9364036 0.854887 1.2151103 6.213001 -1.9988041 0.7987913 -5.347728 1.8827851 -1.2489741 1.9238175 2.6130762	Violaceol I is an aromatic ether in which the ether functionality links two 2,3-dihydroxy-5-methylphenyl groups. Fungal metabolite isolated inter alia from Aspergillus spp. It has a role as a mycotoxin and a metabolite. It is a member of catechols and an aromatic ether.
134160285	-2.6510844 14.367888 4.8697157 -2.051746 0.6721482 -37.79227 4.316401 -0.4720708 18.022373 6.480055 -4.039352 -8.395098 -15.705325 8.673112 7.4976816 -4.6730924 7.926575 -11.542601 -36.906834 20.644032 -12.169739 -22.965996 -17.206213 -15.27427 -14.610539 8.289182 4.1476917 12.271339 -1.2780104 -7.571055 -1.2819707 -0.5580016 7.0625286 19.949986 28.9688 4.2419815 -8.376071 18.995014 4.896199 5.5474243 -19.012018 5.509754 -1.8835137 2.9858053 -7.6561785 -1.3768303 -1.0748341 7.6747894 -5.0917463 33.79385 12.805009 -3.343174 14.978442 3.6495156 26.225065 2.9820638 -6.325035 14.108799 -3.9958162 -3.3746352 4.641382 -15.188828 0.876471 13.364952 -13.661127 1.9777644 6.529311 8.2710705 -2.030458 -9.615072 3.7620158 9.739532 -16.715794 5.460382 -1.7314222 -13.4932995 -29.786795 19.317863 -1.9329482 8.119059 -17.044949 -15.0274725 -7.1877184 8.258874 11.0335245 -7.0810423 6.8478255 7.3059764 11.37019 -5.6339836 -2.9213536 -1.1053052 -3.1061206 9.421507 -4.2435684 -11.208212 11.833808 2.0082731 0.69929963 -5.5278454 14.136676 -1.5639557 -19.998474 -0.12330581 13.422599 7.5349007 -4.226163 -0.93906045 0.4074717 9.275563 -12.789976 7.8479466 3.236078 -2.3975601 19.40588 -16.829279 -4.8936424 11.1385765 17.8263 15.883957 15.50458 5.736537 -18.037071 -9.665593 10.118586 -33.33186 30.993284 13.728485 -24.128231 12.792635 2.5640235 3.1892505 -17.670471 26.573366 37.07917 9.103451 7.995047 -1.8972437 28.531925 22.272734 -12.794388 -0.7225745 6.5460706 8.866333 38.49702 -16.835905 -14.520687 26.710953 -19.549232 5.4752965 15.997025 4.7159758 -10.473892 3.628118 -1.6605037 12.376465 29.667385 14.026996 31.087704 -10.52565 -34.971928 2.9114568 -11.618828 -2.2990108 9.113755 -6.9275846 49.83711 16.196596 -19.4595 -1.412513 12.770359 17.434776 13.207106 -3.002399 -3.5513506 0.49767125 24.827593 20.275682 -9.821444 -4.1639204 -13.677977 1.8679204 -22.045324 -1.6042805 4.965967 -2.2522283 1.435912 -15.007099 5.6845407 -0.6207478 16.229181 10.592236 6.677615 9.548443 -2.059361 10.178494 5.7548356 4.2234144 5.1462016 -0.13215354 -4.537091 -2.7159443 9.719559 25.784126 4.8764567 -1.1693041 -1.7008258 3.0688505 0.7879913 13.419432 0.8992965 -4.0386972 -11.72087 -8.3642235 -0.5274812 14.483467 -7.790965 -2.716885 8.97199 -8.078023 -5.112332 -2.043617 -5.135758 15.198906 -11.595519 -16.121595 -15.719016 6.2156906 5.779887 6.891872 2.1547306 8.870897 1.7621591 0.715951 -3.1707387 5.2692704 20.886929 -0.30105606 -20.916405 -8.833887 -4.4496717 -3.5416808 -3.4418774 -1.5735161 11.26488 -0.49424607 5.987199 -12.742151 -6.8771315 -6.083942 10.245761 4.516376 -11.160802 10.41943 10.496173 15.1434145 5.7147484 -27.53907 -8.561189 5.9454317 -10.686309 -10.495082 1.5845093 -1.7278728 3.813087 -6.4078794 15.855527 6.3177547 17.04955 -3.167937 -2.2282658 2.0317035 7.5965996 6.8945837 25.58984 23.014944 -4.3907967 -12.809596 8.0313425 7.278524 0.10137428 -6.8040566 5.4278803 -1.4145483 16.316093 -12.480025 -8.581208 -6.127046 20.837297 5.9020677 12.365543 -11.7084465 27.187763 -4.1765113 5.7474794 -25.032726 -2.9601927 -10.722794 16.349754 5.16576	2,2'-dithiobis{1-[alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy]ethane} is an oligosaccharide derivative consisting of two alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy disaccharide units linked via a dithiodiethyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.
5497182	3.5470815 8.09345 0.9990044 -5.8223305 -2.08589 -5.1852093 -6.4711876 0.6660968 -11.461673 7.947707 13.752386 -6.7969117 5.0343976 1.8835477 2.1684985 -3.7482066 5.7776794 6.720106 -11.97213 2.7487764 -0.107033685 -0.8439934 1.4502759 -9.363325 -5.3983364 5.777241 1.8500986 11.76308 -4.9557605 -6.270525 -0.023619138 -6.05892 -3.9721768 4.7166677 14.123647 8.2304735 -0.3968555 10.237359 0.14480478 6.4891458 2.133117 -9.975726 -2.3324616 -1.5902746 -9.199995 3.224244 -0.22050336 1.9802485 -3.3278794 4.7930613 8.995116 6.564318 7.975235 6.997805 2.6076288 -5.9685097 -2.1594167 1.0548562 0.7254267 -4.783347 0.6002121 -10.490817 -1.1371615 13.291456 3.231067 1.1465424 2.2263064 -0.05507487 5.1736283 -11.194151 4.9589887 -2.536588 -3.798506 1.4744694 -0.64574707 3.453269 -2.8786535 9.010655 4.8242555 2.3476295 -3.6864414 0.94529796 3.0298848 12.189912 2.686298 -0.707215 -2.395091 -0.77951896 11.036063 -9.63094 2.4688616 3.7315958 9.321559 -3.1361256 -2.5056143 -1.1981767 -1.1870856 1.0785164 1.7461686 4.4997635 4.3411727 0.9781079 -5.962378 -0.99186635 -8.753589 6.74599 -0.9007669 1.3296664 5.1085453 7.8868756 -4.860113 1.7995416 -12.062891 -5.978992 -1.6144091 2.593542 -8.24966 8.886604 6.728965 9.740227 14.708166 0.47939005 4.022974 0.98426974 10.467501 -19.883064 9.797468 14.386953 -5.7050867 11.380262 10.446459 -8.809115 -4.733404 2.3531392 8.702339 -4.6388083 4.474186 0.11710331 12.517001 4.7014475 -3.1626074 0.16433409 3.7058923 4.872905 9.30118 -16.267986 -4.6969786 10.7289715 -8.457646 -1.2590156 -1.096343 -2.8634553 -11.18984 2.6153088 -2.9188504 1.8758111 -0.0022458732 9.313181 15.368681 -3.5664983 -11.568006 6.4576983 -1.4840393 -5.124823 10.4174595 1.4862044 2.3366766 11.478401 -3.518306 5.9674015 0.15404001 7.199948 -0.22164498 4.349013 0.05770187 2.7930713 12.760347 2.84297 -7.5308113 -4.8862877 0.45320362 2.9603918 -4.6815295 -0.044939995 8.605571 2.4606504 -4.7753806 -1.9820607 4.7069297 7.675905 2.232418 11.030691 1.1660078 -1.9698187 2.984488 6.468499 7.216753 4.6958227 6.9559383 3.042352 -0.39079657 2.359453 2.2259166 -0.13887909 3.67516 -6.150942 1.1566646 -5.769457 3.1516652 -3.0507307 -4.2660484 3.633033 8.640267 -10.680353 5.3525157 -4.504573 1.2256253 -8.381275 6.509 -4.9027143 -4.6092887 11.021226 -7.1950636 4.176483 -17.629618 5.925972 -9.026809 -1.8829603 -5.614511 5.857518 5.8164787 1.5319875 -1.2605779 -6.135673 2.9686298 0.9015232 11.078871 -2.9496913 -9.144523 -6.5858502 -3.1281521 -1.7103817 1.8056753 -2.0150685 -0.8855544 4.792482 -2.0987782 0.48041588 -4.8549056 13.514201 10.04756 1.7659664 -2.0695274 2.0332031 5.0984235 -6.2536674 10.874425 -2.5424626 -10.397741 -6.919134 5.148597 -5.329642 -4.9214563 -4.504838 1.9445678 2.0170815 7.8167295 -5.232113 9.311421 -2.7473755 -6.276857 -2.1615386 0.13125259 2.9872804 -3.1686928 14.058559 -1.2832372 2.3611374 8.536098 -5.708573 -8.106727 7.3843236 -3.1113312 2.3519337 7.5907793 8.925624 1.6576706 -5.316924 7.528234 8.378649 5.042944 1.253942 5.406955 -1.105519 4.6956763 -1.1590434 3.052876 0.92120266 1.1629567 1.9879435	(7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid is the all-cis-isomer of a C22 polyunsaturated fatty acid having five double bonds in the 7-, 10-, 13-, 16- and 19-positions. It has a role as a human metabolite and an algal metabolite. It is a docosapentaenoic acid and an omega-3 fatty acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate.
91826578	-13.211968 30.83688 16.798662 -3.0070887 3.1460893 -87.0914 10.773638 -2.5707126 53.143944 19.176577 -1.9242754 -20.750702 -43.278713 29.264515 23.88354 -12.503023 24.248243 -39.21602 -105.71678 50.145863 -26.22002 -67.25209 -49.378613 -21.221283 -40.176537 10.040537 11.059668 27.751514 7.400189 -27.140419 11.144398 -8.456933 12.583712 38.907978 75.57529 -0.35789287 -22.72519 46.048157 9.852468 0.19953012 -48.19621 18.851608 -9.268877 4.142202 -13.116568 -1.4094789 -4.9194736 30.955862 -3.8934329 93.55293 32.07297 -14.42334 45.21089 6.5013695 69.49516 1.170951 -17.84515 44.087437 -17.421492 -9.032767 19.44576 -31.931665 4.154577 24.820625 -27.841028 0.08366719 20.36109 18.194544 -2.2033405 -33.75297 2.453031 19.900808 -47.918148 20.256422 -0.22053379 -29.722654 -77.59771 49.778904 -3.23737 12.090669 -44.467556 -31.13578 -23.897615 13.652789 25.704952 -11.115751 39.147305 11.152336 35.58766 -15.518484 -6.885846 -0.2724771 -1.8824894 16.147976 -9.478608 -21.9641 37.93743 12.677796 2.2646487 -17.010836 43.83213 -4.937332 -60.453014 -2.2267702 40.58418 19.056097 -6.2045255 3.5381484 6.659686 23.572252 -33.357193 28.291912 16.438795 -8.245273 64.69643 -42.270004 -18.41695 23.898075 45.793373 35.1901 41.24194 15.873193 -49.426777 -16.346924 30.435894 -88.376976 73.85949 35.03944 -55.582695 35.978756 -0.12794822 18.076248 -56.540733 75.30765 93.72945 20.477633 22.074034 -15.904636 68.526566 61.590008 -36.883106 -1.6322757 15.136913 19.362978 96.93744 -33.99059 -33.783546 72.58239 -56.68569 9.335708 38.20231 19.298662 -41.98405 18.382812 -0.31721327 24.780172 81.183624 44.530502 87.70288 -19.845182 -82.28991 4.670104 -39.041733 -1.6441023 26.438818 -11.47951 123.20784 35.364433 -50.1392 -0.7197314 36.22753 50.41821 35.699234 -9.424933 -14.686091 1.5596375 57.327084 56.56962 -14.330994 -10.109511 -47.921623 10.655936 -43.4453 1.241761 4.459109 -16.776268 11.643647 -35.056858 15.892069 -4.074103 28.853788 23.637213 11.680175 30.08668 5.046772 30.925169 7.6668577 3.7596893 9.968721 11.144524 3.5320501 -7.2296247 24.45607 61.143845 23.423578 -4.252656 -10.724135 3.4507432 -2.990689 35.402237 8.588747 -13.284031 -33.857994 -18.535696 -23.364887 37.902935 -9.04709 0.71551514 20.453344 -25.974844 -10.155862 -3.1875367 -2.8784578 41.561436 -18.646328 -42.208187 -43.486115 14.759339 20.305546 22.885805 -0.37983388 11.565647 12.031949 5.2844124 -10.241683 7.020857 47.757294 -4.3793573 -62.49577 -28.091333 -13.507122 -4.855341 -1.7035108 -12.105805 37.11384 10.961964 8.131966 -32.2489 -11.649184 -10.5413885 15.474052 14.677227 -28.161127 26.08148 27.963243 37.500538 0.5308136 -64.920044 -27.851921 17.652142 -32.081608 -27.87657 10.540018 -6.952701 9.557252 -18.104897 30.54058 25.756876 45.519596 -10.040135 4.9329343 1.0383877 6.4242115 4.346232 67.35042 60.478878 -8.239845 -30.009176 32.940754 29.465944 0.8782639 -13.011049 10.815386 3.1205902 43.296486 -39.70585 -26.269222 -18.078728 54.211506 14.51348 22.450916 -27.201214 76.670235 -7.919784 19.630445 -66.382095 -12.373348 -17.384193 36.483833 16.681458	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino oligosaccharide that is an undecasaccharide in which two tetrasaccharide branches, each formed from fucose, galactose, N-acetylglucosamine and mannose residues linked alpha(1->2), beta(1->4) and beta(1->2) respectively, are linked alpha(1->3) and alpha(1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It is an amino oligosaccharide and a glucosamine oligosaccharide.
146026574	9.310044 15.340448 -0.034942158 -19.568504 -1.0806131 -22.77125 -13.2321615 7.6135936 -12.120972 8.40317 14.623705 -17.732235 -2.0948713 -5.025401 -3.814821 -8.610823 5.161688 2.3614466 -10.14973 11.219354 -15.917591 -3.9967856 -18.020037 -16.251003 -6.128389 5.822538 9.327436 15.354993 -7.615778 -11.793921 1.5236622 -3.9969058 -1.2597111 12.588904 10.71137 1.164898 1.96998 6.7340736 3.5080628 12.411487 -13.254537 -4.2880282 6.176834 3.8880997 -15.249378 0.4356234 3.075378 -1.7699506 -8.115843 8.730525 14.220939 2.6449053 1.0622717 3.8478956 5.3613415 0.15095504 5.314662 1.5421872 -10.145688 -2.543402 5.2393274 -6.8046675 7.1923513 9.112117 -9.933904 9.130129 3.1838546 4.284415 1.410625 3.4462905 0.43349722 11.143636 -13.728122 -1.4526606 -6.2101607 -4.601284 -8.560881 5.669028 4.7345686 16.96364 -17.10175 -14.055926 -7.5358725 17.268513 9.89974 -14.5827875 4.836137 4.598654 18.004421 -2.2531996 1.0169367 -1.7987796 -7.611027 10.818018 -7.497179 6.8665295 -4.1715493 -4.2227273 -10.925751 1.9381508 4.8775787 -3.9408612 -16.532408 -6.8738527 4.980334 -3.857 -7.6409936 -8.528215 -5.1262946 15.871946 -10.007321 -5.89797 -4.723996 7.64385 16.57814 -12.887171 4.211753 7.3453674 10.142884 13.807738 5.9313436 -2.006118 -10.409776 0.14244735 10.385426 -18.994213 22.839464 19.081633 3.38154 7.0081873 18.480558 4.161305 -18.411217 18.425638 15.5242195 -1.6542172 2.2922578 -0.83484674 20.491758 3.5896058 -1.5004272 -6.6404448 10.96264 14.296118 17.363255 -15.786995 -5.3570313 18.407957 -12.550058 3.4199839 6.322914 1.0407732 -7.2445364 -1.5522574 -2.2226722 -1.4319226 13.3973875 8.029933 13.614584 -6.923272 -21.086752 -2.458273 -15.056007 -13.025741 -0.25426015 -19.751526 28.711317 8.269927 -11.617435 -2.0232742 -10.879639 3.302436 9.407522 0.20181623 1.5040275 -7.309429 12.488014 18.362839 -20.938791 -18.72552 15.197983 1.9038914 -10.98579 5.7280836 11.508387 1.8079711 -4.048308 1.281068 3.845899 13.754416 21.557669 11.640395 5.4058347 -8.962061 -15.452666 2.9339159 5.3591895 3.6242054 5.020021 1.2958223 -1.3463922 -10.4363165 4.131073 12.352468 1.1348672 0.52236325 12.260606 9.664241 6.1108 18.71328 4.0446343 0.08579987 -0.8271071 -1.1248837 8.572296 6.6417327 -11.5294285 -8.49603 1.301321 1.9109826 11.035806 -2.7474124 -9.608412 -2.116077 -14.276974 -1.8123257 -4.73077 -1.8643558 -14.886062 10.936627 -6.3377266 0.5963473 -11.683628 -2.8277807 9.522487 9.51072 7.2593546 1.3514127 1.8611057 1.0710714 6.6932907 -4.511281 -10.404159 -0.85284615 -4.7682114 -10.278026 -0.033310857 3.3541045 -13.407446 6.9948487 20.295376 9.571016 4.3997626 6.412902 -5.392972 8.446156 13.3707285 -14.899042 4.9670873 -8.221097 -2.6803453 -9.422727 -4.550122 0.66617393 -0.72186065 -1.9359906 0.5114288 8.139701 17.392382 0.64449996 -6.7830863 1.908906 5.7409964 11.348473 19.427635 -9.296262 -3.1878762 -3.2955985 -12.849632 -5.3452206 -12.49311 -5.69108 -7.032555 0.8605809 11.771032 -6.8913507 0.8390985 -2.888868 8.372361 -6.245262 18.99562 -4.1631985 14.942181 -5.168225 -3.5795028 -18.907063 1.7310351 -3.058906 8.910219 9.814543	[des-Phe(8), des-Arg(9)]-bradykinin(1+) is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of [des-Phe(8), des-Arg(9)]-bradykinin. It is the major species at pH 7.3. It is a conjugate acid of a [des-Phe(8), des-Arg(9)]-bradykinin.
24778768	7.268196 12.571471 5.017324 -12.215446 4.846704 -10.856394 -7.2628164 9.032376 -10.687286 9.800493 17.830688 -13.232667 6.153436 0.96981394 -0.16942808 -9.423675 1.4597709 11.934948 -23.208124 1.4783325 -7.295648 -7.6986556 -0.17428613 -20.117016 -10.289625 12.862926 0.05523539 21.720232 -11.745892 -14.297877 0.23835519 -10.831809 -5.206277 10.167106 19.680727 13.08987 -5.8183227 26.898483 -2.3412971 11.56001 -3.4358838 -15.426652 -4.630617 -7.651322 -20.99816 3.70976 0.5377997 3.8754785 -2.630943 7.531148 17.6219 5.6816483 14.699702 8.36473 11.232459 -15.108735 0.6231182 -2.1253145 -2.433592 -9.285282 -0.9196773 -20.192724 2.5672126 24.172958 8.507223 3.7035663 2.2100441 -4.227965 11.780761 -9.392728 1.744456 -0.4917457 -11.783065 10.362458 -2.7522876 5.0313663 -9.408593 13.721348 5.901329 6.5891714 -10.9007845 -1.1020536 0.96251506 14.283474 2.5064144 -0.6507304 7.121787 6.645909 24.675135 -12.990826 2.128057 9.603167 15.301779 -4.396063 -4.120408 -0.30849352 7.4345894 -0.49521053 11.441866 11.853097 10.941629 7.798843 -8.869804 -1.7403438 -20.440418 8.4740925 2.613053 -3.826333 9.580708 20.228008 -11.856755 5.27628 -21.23392 -4.7774324 4.390398 7.057893 -8.160203 8.667363 12.345089 16.590996 26.31734 3.0395684 -8.117595 0.49005178 11.565055 -39.081226 20.349909 27.074429 -0.62952673 19.602703 21.66472 -14.585119 -9.999336 8.743666 16.272379 -3.1986938 9.015603 4.5137644 27.45431 5.216802 -11.429545 2.38832 1.1833516 8.563026 23.21222 -30.829947 -5.7216635 23.518335 -18.730242 1.0043503 5.1799107 -0.08816013 -20.469687 4.162697 -8.643437 8.345655 7.8431835 21.857885 31.982613 -4.7138715 -21.396255 9.756459 -11.311479 -14.137258 17.94721 -0.77493304 9.982855 20.849277 -11.186262 15.091915 11.762642 19.998878 -1.1804596 5.0292263 -3.8268256 -0.459558 30.856083 8.848348 -18.59629 -20.629055 2.322052 4.952306 -10.2096 -2.847032 14.357063 7.9489284 -7.364795 2.1459868 8.1569805 14.577655 6.8934073 28.211185 -1.8452383 -3.6343155 1.1530563 3.301718 6.0884686 12.188013 8.103565 4.758353 -12.432917 -1.1253141 6.664797 4.9917407 7.522302 -9.277673 1.621686 -2.5734696 4.2269616 2.9367409 -10.293054 -0.5485597 8.7637415 -17.530802 -0.4589401 -1.8961728 -6.7705703 -3.363304 20.543192 -6.2721553 -7.339414 14.868245 -12.194333 8.1978855 -34.08906 2.9891574 -12.785536 -0.7361929 -8.616586 11.064215 7.5624695 7.0923486 -7.876563 -12.588083 5.61325 1.5745124 24.066189 -3.5323544 -12.905014 -3.9130678 -2.5380378 -2.2977002 6.7304063 -7.2450647 5.8899593 6.484377 1.1280622 -1.5961771 -5.88151 17.945042 11.391711 2.1556828 0.085664764 1.8729559 4.9784646 -5.7487183 13.787398 -13.259974 -13.244139 -9.812525 7.704446 -11.089167 -3.0863347 -10.514775 14.776605 0.8032923 4.2162375 -10.402869 15.145082 -7.1114497 -10.586214 -4.7603164 5.8210444 3.8931453 4.4357705 25.083332 -5.4234166 -8.523891 14.302079 -8.649674 -7.9236717 0.53972363 -9.471793 -1.5808791 16.432148 9.949592 5.8291864 -8.203644 11.776541 10.238694 16.458954 6.3998322 12.350021 -4.141303 11.606702 -11.345116 3.9228384 4.825728 6.3164606 9.836431	1-palmitoleoyl-2-linoleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:3 in which the acyl groups specified at positions 1 and 2 are palmitoleoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid and a linoleic acid.
86289537	3.8299682 20.265839 3.5883126 -4.3265367 7.7219477 -24.537611 -1.7290323 14.680761 6.0148997 13.745495 14.078279 -14.221489 -1.3041036 9.900655 6.24087 -8.082406 8.226349 -2.0463123 -34.149563 15.459274 -20.216795 -16.93815 -19.935808 -15.7553835 -16.124153 7.782944 3.5076764 16.538345 -7.529685 -13.697643 -1.6385521 0.66614884 4.757561 17.1182 18.67663 6.623491 2.805127 19.00599 1.785542 3.0875106 -12.332547 1.2208235 -6.519162 -6.777016 -20.233654 -0.5906655 7.575204 0.3166961 -3.4116464 10.192227 19.22071 -0.51333374 12.467453 11.526063 19.204554 -3.6392465 2.4165874 -0.074168615 -8.930278 -13.807481 4.695685 -11.602839 12.295639 15.456805 -6.792189 -0.5934965 5.519047 2.41724 4.9246116 4.7914166 1.3928162 9.135605 -21.814058 8.816095 -1.057825 1.5630414 -18.630243 8.131497 5.9343405 6.765281 -7.457754 -9.917746 -1.586096 9.48476 2.002425 -2.602993 12.202109 7.8675213 15.013115 -9.134205 -5.619313 -1.9732977 6.480854 4.806396 -7.271033 -1.5182796 15.749671 -3.6520357 5.6854315 3.0808063 10.584089 9.129027 -11.913702 -1.3048013 -0.1701493 -2.9787626 2.3363416 0.1522607 7.9705358 21.890987 -18.473703 -3.5473456 -11.576923 -2.649862 12.239482 -2.5859544 -2.4533877 0.47801942 12.708779 13.130173 16.978159 -1.6178403 -26.295578 -2.079154 11.000001 -20.472067 29.274408 13.458788 -4.5127773 21.08317 12.655739 0.47701213 -16.61265 19.536436 26.642687 0.21224004 7.8223033 -0.3356523 27.001917 16.45048 -2.0258117 -5.3720145 6.701509 18.07526 28.457655 -21.050772 -7.1076746 26.071304 -25.06765 4.138081 16.449669 -0.37966764 -23.662973 3.977865 -8.171962 6.0362825 20.212536 20.45846 24.214235 -12.085707 -13.980856 1.553286 -22.594316 -8.909021 9.264794 -11.436209 30.616364 11.575535 -15.081421 -3.1252296 6.3827105 11.228372 13.423484 -7.219037 2.8780513 -6.8975277 25.67794 9.059392 -1.5843716 -3.4933374 1.6319089 -2.2963052 -6.6181607 -3.125805 16.607384 2.0453162 -2.8851898 -5.2089314 4.2148066 -2.1706238 18.252985 11.97256 4.300203 -5.639736 -6.323927 8.462255 2.4322135 -2.9375017 -2.320985 -3.2238793 -9.414665 -11.272311 13.31278 16.515287 2.2791777 2.9837966 1.3529382 -3.6636178 12.395982 13.848547 3.884317 6.560277 0.23970301 3.9991817 2.3158863 13.29689 -6.4328303 9.466916 13.039923 -1.8856677 -3.950799 -9.313355 -8.130504 8.734869 -16.791395 -11.536877 -5.4064207 1.355361 1.4177601 -2.005449 -1.1305803 13.6222725 -7.470922 -5.8526363 -0.8067449 3.0333827 17.8098 -4.0250626 -3.315015 -5.3345184 6.589177 0.19616157 -1.5909431 -5.8333035 11.050063 -2.9766827 2.0601492 -9.657504 -3.611204 -1.0293487 13.863216 9.117188 4.8966455 2.4882333 -3.058084 9.380584 5.4499874 -22.438692 -5.2040157 -2.8198755 -3.3450205 -10.120552 -4.837572 -2.617518 6.580275 -4.496329 10.312905 3.875435 9.243257 -6.330908 -0.57742935 7.1543264 14.333914 -1.5056683 22.684536 5.722902 -3.3152359 -12.604067 0.26214817 1.5646651 0.8891292 -7.3166046 -8.963344 0.39934337 13.720315 -10.798916 0.2182858 -6.184852 10.023803 -5.6889277 15.610518 -5.633175 14.923098 -5.9542484 2.6791525 -16.852045 -2.4614394 9.270043 7.7224154 6.9765987	3-sulfinopropionyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-sulfinopropionic acid. It has a role as a bacterial metabolite. It derives from a 3-sulfinopropionic acid. It is a conjugate acid of a 3-sulfinopropionyl-CoA(5-).
5280571	3.442162 9.684926 -1.5350775 -4.1611285 -0.73406225 -8.878267 1.4580369 7.821728 1.782125 7.6241837 8.738615 -4.8797016 3.0952084 5.988263 3.6346471 -5.2251773 5.2590804 0.88132536 -15.486018 1.713467 -3.3751583 -8.115682 -8.577323 -6.60299 -7.8405643 -1.0418352 0.8353907 14.415603 -4.899297 -5.1405263 -2.3298962 1.9155452 2.9011455 3.4787993 12.051356 4.5210567 2.3900886 6.626754 -0.68838173 -3.3545887 0.6709913 1.7407789 -3.0949507 -9.520611 -10.775162 3.196159 3.2872167 -0.060548175 -0.43781048 2.3170762 11.2586975 -4.779361 7.796785 8.852793 9.544245 -4.098171 -3.6718764 -2.8104708 -6.088155 -9.010985 4.9687724 -6.05267 5.2210355 13.62879 -4.3763065 3.5787966 2.4573014 -3.520817 9.439066 0.8433721 4.52686 6.36044 -15.570937 5.390152 -0.31145695 1.6972574 -10.89961 5.168807 3.2394261 -3.0919638 -4.612268 -2.2042558 -3.305281 1.800637 -1.0434732 -0.39599743 6.454877 -0.7923928 8.336412 -3.585875 -2.4679632 0.9108857 8.989239 0.61987984 -3.653476 0.48803663 10.970009 -2.6237376 7.8816404 -1.5632284 8.36009 3.1106682 -9.136667 -4.429918 -4.9685597 1.332458 0.1006798 -1.8286581 7.1042137 8.970062 -7.646814 -0.61026204 -8.718561 -0.8320928 2.9031527 -2.7543511 -4.4277244 0.89094627 6.208525 8.574558 9.685102 2.4451745 -3.9716914 4.4819927 2.8444295 -14.734252 12.53095 10.528084 -2.0732822 11.35548 5.7157593 1.344676 -12.097544 8.51741 14.025842 -2.1343143 6.158419 3.706607 18.660799 10.264283 -4.2478647 -0.49195945 -3.1587098 7.953066 10.771704 -20.662903 -2.082939 10.543042 -14.977936 3.9088044 1.4073863 1.2696402 -18.044813 4.297143 2.3054729 2.412548 10.072013 15.258942 15.756039 -6.844185 -11.598664 3.4416912 -10.334934 -5.896081 2.9547317 -3.7301 9.163394 7.326794 -9.218995 -0.055995785 7.2945657 12.718298 3.0290203 0.5066269 -6.5986586 -4.711424 16.244236 8.321772 0.1833914 -2.4784322 -2.8287306 -0.21601674 -7.5272446 -1.2848575 8.613603 2.7553582 -0.17582849 -2.020314 0.38826796 -1.3679729 2.8337302 13.474447 6.609292 -4.595027 -0.30525845 4.340794 8.3755045 -1.6807768 -3.2553704 2.8340123 -5.787821 -1.9441416 8.340223 8.077061 3.0259213 1.2831106 0.64665437 -2.3870754 5.1251287 6.1691313 -2.9006245 2.3547313 -1.4584228 -5.460642 1.4981639 -0.11572714 1.5110756 2.6720936 12.071034 -0.5692313 -4.348155 4.1493645 -5.273114 6.046927 -9.031596 0.0010770038 -5.172673 3.1643553 -0.4629925 1.0541036 1.0415231 5.492316 -4.127571 -3.6902418 0.06287307 -0.88303316 6.2605515 -6.8367624 -6.2013254 -8.037568 0.32907864 4.169641 0.86883396 -4.896181 3.3842802 1.139743 -2.4574265 -1.8725108 -0.56036377 4.142852 3.0852277 0.26874387 1.96438 1.3487118 1.9728756 0.38404402 1.6708864 -9.407873 -3.1101506 -0.106947646 -2.8621001 -8.192154 -3.6297586 -1.7791348 3.462579 2.575609 4.793874 1.6243604 3.1126614 -4.1350255 -3.2281306 1.0232888 6.3327904 -3.9850066 5.8398914 8.817531 -2.6580486 -6.2504025 2.797522 1.9246817 -3.5585365 3.016535 -9.361211 -1.9583468 5.38271 -6.4498067 1.0294437 -3.0063496 7.9042683 3.1752484 6.8760986 -2.0916617 5.220377 -0.73423135 0.10913558 -6.3024716 -3.1883264 5.741794 4.8357763 4.868317	Farnesyl triphosphate is a polyprenol triphosphate where the polyprenol component is farnesol. It is a conjugate acid of a farnesyl triphosphate(3-).
122234931	-2.3403418 2.3690634 -1.5171739 -0.23408902 0.8644464 -4.413172 -3.9460769 1.0519586 -0.7919508 0.42468306 1.816848 -2.4997795 2.358035 3.0577238 2.4495 -0.91132855 3.4042053 1.8313708 -7.769118 3.7209685 -0.7817904 -0.7628305 0.32254264 -4.1665864 -0.16161239 -1.6122346 -0.36473396 4.4026427 -1.9513685 -3.399774 -1.7616357 -1.2030852 2.0119386 2.1380467 2.1595473 1.3695054 2.0441544 2.1169727 1.2711208 -0.3477713 -0.4662154 0.68408453 -0.33220905 -2.6682754 -1.8880037 -1.6768311 4.408026 -1.0579587 -0.78528214 2.2617447 4.8110867 0.9416245 1.5587349 2.4100883 -2.230775 -1.4987539 -2.5500886 -4.0532126 -2.2271261 -1.2443254 -2.4567697 -0.037643746 -0.28097478 1.3089985 -2.021338 2.1935947 -0.80321383 0.61864096 -0.36638004 2.6277852 0.6589658 2.7267897 -1.9900484 -0.10693855 -3.4773083 -0.37374514 -4.4251814 2.1730552 4.105765 6.6836987 1.3965529 -1.0775634 -0.038209036 3.6106732 -2.2870717 -1.4453739 1.523705 -1.9804932 3.7713802 -0.46013042 -1.4317038 -3.561912 -1.2226114 1.5461723 1.033427 0.57675433 1.3771679 -1.2863339 -5.235093 -0.28548142 -0.20847788 -1.5614305 -3.5447245 -1.5919502 2.8055363 0.4989228 1.6954308 -3.1619694 -0.5799262 1.3274469 -0.22198918 -3.004864 -2.2767973 -1.0739404 4.2692437 -2.375738 2.807961 1.0140605 1.4858907 4.5855393 1.5361196 -2.087338 -3.184171 -0.91935676 4.305305 -3.4341257 3.879148 3.0185707 0.103045136 2.379479 3.8800895 -1.8156016 -5.53562 1.6922728 5.156451 2.033909 -1.8125906 -5.1143456 1.9885998 5.7741656 -1.7914679 -0.38711673 1.4116338 2.8753154 6.818586 -4.0188837 -2.1035066 1.2454941 -4.7288914 1.691468 4.1279573 -1.5356178 -7.4275556 1.2180312 -0.33613518 0.66205466 2.7352946 0.1961904 -0.4852141 -4.261102 -0.8387514 1.0241821 -0.25227123 -1.4637711 3.2030718 -4.6923604 6.575823 2.7590759 -1.5416766 -3.08073 -3.113956 -0.11808909 4.484597 -2.526222 3.1831763 -2.113874 2.10858 -0.49352506 -3.19739 -0.9518578 5.6342893 -1.3360643 -2.2236557 -1.5446641 3.3319016 -1.3694748 -5.667265 2.349116 -0.6347022 0.59429055 6.729716 -0.3342432 -0.77813435 -1.31825 -4.3103867 0.035151422 3.31472 -0.37668628 0.34928375 -1.6753719 1.2434092 -6.2952 2.3284926 0.87885463 -0.7536106 -0.52420926 0.4816089 -1.0736198 4.011964 2.2704287 -1.6584575 6.094943 0.6145936 -0.8111405 5.689965 1.1997824 -2.74922 3.522869 -0.17143965 -1.3592589 1.8386168 -3.5290582 -2.7207415 -2.3910398 -5.156034 1.2946647 2.0062606 -2.2665215 1.8499217 -0.9971974 0.9826395 5.5765734 -0.11331412 -0.1662345 -1.9799727 0.6806028 -1.2662783 0.25704604 0.18473327 -1.0472881 2.1310697 -4.1794024 -2.1173165 -0.30914563 -0.22327656 -2.5621984 2.0027502 0.2697326 -2.4083762 3.0574532 1.3655313 3.4321198 2.7378845 0.3238228 -3.4714563 0.6155463 2.1533546 -6.2870593 2.405656 -3.3669806 -1.087777 -1.7339956 -4.304005 -0.33928707 -3.6466503 -0.9879652 1.5881001 1.5177698 1.4783128 0.63516223 2.3951397 -1.051563 0.4766838 8.839301 6.3104877 -2.9346387 3.5571008 4.484208 0.14155164 -2.0524125 -4.461783 -5.6152377 -5.5149765 2.7203004 2.2436588 -3.3457036 1.4734018 -0.59687686 3.2262962 -0.32131603 2.4563258 1.7021601 4.540915 -1.435365 1.3906204 -1.9568158 1.1689194 0.463728 2.86354 2.7127519	4-hydroxy-indole-3-carbonyl nitrile is a member of the class of hydroxyindoles that is 1H-indol-4-ol which is substituted by a nitriloacetyl group at the 3 position. It has a role as an Arabidopsis thaliana metabolite. It is an alpha-ketonitrile and a member of hydroxyindoles.
56927895	-6.639893 11.192285 -0.41480199 -6.296387 -7.769608 -39.880245 4.6711493 1.3249118 20.223005 10.086341 2.955014 -3.7612953 -10.730087 -1.4242299 6.4381056 -7.0124307 9.601715 -16.220943 -36.03661 18.529688 -9.393206 -30.43284 -19.336477 -12.47344 -12.552223 -2.5255077 9.619011 17.190329 -0.7252445 -12.768789 3.3076186 -5.9394383 4.434042 19.61299 25.637482 6.0768876 -7.886156 21.166098 10.893256 5.5580354 -13.365313 21.07682 -1.6139588 -4.3591247 -8.232916 -6.076046 -2.9537978 11.7649555 -4.4040346 36.142372 18.51335 -6.860961 17.327679 12.352838 30.797102 0.8411732 -8.087977 16.574368 -7.9297085 -5.496484 11.616664 -11.489228 4.508259 14.521332 -23.175848 10.480842 17.28664 3.93866 7.217642 -4.9874306 4.210591 11.053963 -31.474342 4.418124 -6.200615 -15.765745 -43.305176 17.089167 5.8289585 13.407644 -28.173126 -17.047419 -11.61504 13.4865465 16.072798 -14.233531 5.999632 6.706482 18.875597 -3.5917969 -7.5212674 2.198292 -3.3229294 20.27013 -10.780872 -7.783042 20.548738 -0.6149149 -0.37557214 -12.613976 19.164991 -8.365359 -26.166807 -4.170385 9.284538 5.0104885 -13.123087 -13.215813 -0.9199762 16.434044 -14.292681 6.4311805 -4.02905 -0.2342433 23.161812 -16.744007 -2.0571618 20.5991 18.29667 18.05833 10.27412 5.55324 -9.465446 -12.2265005 17.270407 -35.85215 39.710484 20.24515 -20.27227 18.597261 5.599738 10.5949545 -32.967594 37.80366 38.930256 8.021938 3.3093882 -3.1751304 41.775913 27.688185 -10.736919 -7.4312477 -1.60758 12.759462 40.4416 -32.080853 -10.516639 30.144701 -20.580345 0.71940356 7.9127564 6.1433415 -18.81899 8.093121 7.546585 6.2737756 35.133682 17.72407 40.05364 -10.572348 -45.741802 1.4240398 -16.687588 -4.3868237 6.842798 -10.382769 51.9615 24.1879 -35.97921 -0.15760794 17.372963 25.352213 16.257225 7.5296063 -7.8234286 -5.1171627 32.665077 35.701496 -12.600743 -10.756103 -10.732444 1.9776647 -26.922586 3.0877938 1.5141307 -2.744449 -8.530044 -7.8144016 8.155586 1.2976764 19.37032 11.8491 13.366377 9.624652 4.386096 5.4327564 15.202165 3.6071339 4.3809843 5.5798454 -9.774244 -5.668987 9.042668 31.716648 3.837933 0.40392625 8.720367 6.345548 3.8436594 16.063015 1.5588359 -9.01503 -9.313482 -8.875837 0.46559298 18.778778 -8.824735 -7.7186112 11.81954 -0.22433513 -3.5009964 8.160005 -14.38737 18.126545 -12.059581 -11.1370535 -15.746225 16.607239 2.2930248 16.129925 0.9993569 11.708071 -3.1080337 -4.192443 0.9168534 11.29121 14.265837 -4.426992 -27.792593 -12.391159 -1.42842 7.6211314 -0.9003009 -5.5445604 7.658679 -5.0826364 6.9001346 -8.959044 -10.951452 -7.6442976 11.326869 6.242792 -12.3691225 9.921427 3.233549 13.292825 2.812119 -23.329088 -2.2799823 7.368585 -7.718787 -14.101883 1.4151862 -6.811082 -1.6587312 -3.3850195 6.720784 15.149078 22.38765 -9.493719 0.80564684 -2.3459306 10.462504 13.244819 23.2031 13.843563 -10.292603 -12.142991 10.5285 12.442706 -12.279797 0.58183056 9.630813 4.172967 14.507287 -17.670483 -4.306087 -4.2763147 20.015347 3.959547 25.278742 -17.752125 31.31475 -8.082078 2.3957412 -38.258793 -7.93416 -10.630727 18.318216 8.472647	3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc is a linear amino tetrasaccharide that consists of four 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages. It is a carbohydrate acid derivative and an amino tetrasaccharide.
9962077	1.4437197 12.842709 -10.39972 -5.5421906 1.4848596 -10.50847 -8.259819 3.4070563 -5.742867 9.775768 8.525457 -11.301846 2.2727895 12.015019 1.1378651 -7.894656 2.7700875 -0.606116 -13.66496 12.009931 -5.282671 -8.126306 -10.728633 -9.412532 -6.976709 1.8132981 -0.085990496 7.0365286 -6.1261754 -12.745018 -2.2868805 1.1212068 4.987683 13.89453 7.0756073 8.465611 -1.7445521 3.1501377 1.5449216 2.3227887 -5.290162 7.96064 0.86358577 4.5992036 -9.303558 -1.0492638 14.916477 -11.602362 -4.8476605 -3.7392983 14.024116 -0.20842607 9.8514805 9.267176 7.4592586 1.1372689 -2.37839 -4.1610627 -7.7273383 -4.481211 5.6320543 -10.275321 1.9536334 11.887769 -10.090279 6.3818 -0.15829693 2.4597785 -7.1678033 6.029415 3.8793583 8.384669 -18.100597 -6.9358478 -7.3483567 -3.3486047 -19.83278 4.209652 10.232962 11.416662 -1.5768074 -10.816651 -0.05672759 7.3626018 -2.9582663 2.2901745 4.4495287 5.7475247 16.33526 -5.651024 -15.1499815 -7.251524 0.06334335 9.460121 -6.4624248 5.1847663 7.486001 -4.473359 -3.0886195 2.6965637 7.6366324 -11.35053 -13.960502 -5.2464395 4.9002357 -3.9766428 -1.3376348 -4.5249834 -2.4982612 15.279878 -5.7531676 -4.1088004 -17.462917 -7.5835214 8.824644 -4.535721 8.272327 2.9766283 2.4544525 12.533619 10.1462345 -11.7112665 -10.020558 0.22472931 14.772241 -13.890121 26.20872 9.551149 0.91697496 11.735744 10.479008 3.8589854 -19.154444 13.062784 20.381977 -1.044354 2.856944 -4.7794237 13.623554 10.333601 -5.2147245 -0.049665168 0.09380228 6.860334 19.787529 -11.536858 -7.2880526 15.925756 -15.041105 3.424789 12.204755 -3.8756547 -17.122425 1.8821319 -1.0249312 -5.409219 10.367314 6.9983788 10.193877 -16.237148 -8.418363 0.10096483 -21.21041 -0.7383703 5.336792 -12.8723135 26.715729 9.16321 -4.950105 -3.3798466 1.0916206 -1.2227088 18.523184 1.7800922 2.3127418 -5.695239 15.367364 10.759217 -3.159584 0.8643037 6.488202 -0.4709256 -6.0352845 -8.917572 7.6302185 -4.8569183 -9.7565565 5.006977 -0.49122494 -3.9218822 26.48332 1.5426415 4.589088 -4.5612464 -7.0193725 -1.7922502 3.2300467 -1.1219528 -0.18419212 -4.374215 -0.59102243 -18.395115 4.6262426 10.376778 1.6770554 5.3095355 3.3471618 -4.94093 13.708418 4.9957633 3.2971883 8.327027 10.13456 11.091919 9.596563 13.473366 -6.5584917 4.411547 1.0013778 -2.5546298 5.7033887 -13.563975 -8.688408 -3.2597191 -17.501116 -2.3097672 8.079011 -8.440371 -3.31541 -3.4629145 2.74346 8.553079 -0.6448393 -7.3268204 -1.3493023 3.8594887 -1.2528298 -3.6265664 -0.024714567 -0.25709265 6.00931 -12.955191 -5.1584816 -3.3960917 0.5769433 -4.648586 10.755641 0.22384274 -3.3643923 2.183108 8.606161 11.651035 4.3785033 0.23082197 -4.7763624 5.5124893 8.335728 -6.221785 1.855248 -12.7898655 -1.1061509 -8.586465 -16.07046 0.40780628 -4.971969 -1.5966206 -0.43128112 10.971604 7.134617 5.0937986 -1.0010077 3.3601992 12.116828 12.766846 12.913671 -7.7080965 4.3889804 1.6718282 -4.9275217 -1.6653056 -6.1659255 -7.1652265 -4.6001425 6.8743353 6.106294 -4.6603875 8.560792 0.73352915 1.1266483 -2.8617775 10.839099 -4.7616653 9.5010395 -4.599152 5.2747097 -15.523779 -1.9351189 11.366366 5.6037784 4.539025	Ceftaroline fosamil acetate is an acetate salt obtained by reaction of ceftaroline fosamil with one equivalent of acetic acid. A prodrug for ceftaroline, used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antibacterial drug, an antimicrobial agent and a prodrug. It contains a ceftaroline fosamil.
71728351	4.6551633 5.7862444 -1.2907695 -7.4373426 -4.474583 -7.6567082 -2.6574159 1.3476963 -4.3870673 1.5580308 4.535499 -6.5174794 -1.1067445 -1.9923823 -2.8883953 -1.2447095 4.5991936 0.9408903 -3.3171952 6.6943526 -8.952897 -2.5822716 -6.487004 -7.8729343 -5.714519 2.3010318 5.149354 7.8306413 -3.3478227 -3.1914988 2.2683816 0.5813408 0.54502106 8.5392685 6.5652595 1.9772176 0.4754838 2.057163 0.11906047 6.5339217 -5.1220417 0.9837618 2.276089 1.0782195 -5.2265625 -0.3895413 2.0693333 -0.7246704 -2.2402225 4.022829 5.74388 1.8105642 -0.87628865 2.339108 3.3113186 2.4421713 4.559971 3.5935502 -3.3704064 -1.9171054 2.0811422 -4.065009 3.8383405 6.206086 -5.264007 2.4144547 3.0169268 4.6341295 1.7851338 -0.35427827 -0.79442334 8.01826 -7.3868933 -3.2591598 -0.8835631 -4.4722476 -5.469385 3.8686082 3.908053 7.495677 -8.017583 -6.3748965 -3.674097 9.572332 7.1615515 -7.87701 0.16057396 1.6288583 10.9180155 -3.4792485 -0.26039267 -1.2967808 -3.8462274 7.495898 -3.954971 5.70433 -2.1200676 -1.4385451 -4.503197 0.9807323 3.0541825 -4.9780073 -7.132709 -2.679756 3.7450066 -2.1946344 -7.881008 -4.0520277 -4.7008443 9.29239 -4.5839276 -3.6152778 -2.0660756 3.2935739 5.8724155 -7.1816845 0.8139635 5.084743 4.108796 6.722242 0.9972012 -0.16819839 -4.7485914 -1.3665063 6.538541 -9.21191 13.591431 7.4594865 -0.20153397 5.5556607 8.033623 1.9070606 -11.322698 8.7700405 9.570224 -0.5314266 2.4508286 1.6022086 10.946967 3.6260238 -1.9005874 -4.484892 3.28593 7.342129 5.50815 -8.148417 -4.3326163 8.737849 -4.502389 0.82755864 -0.9862011 0.4782124 -2.8117907 0.64435244 0.071181536 -3.0769317 6.4364104 3.1004834 6.687541 -4.6228766 -10.050177 -1.1392999 -8.405416 -5.334144 -3.3329797 -9.115522 12.90102 4.673781 -4.8152122 -1.8716872 -6.1943135 2.5691442 4.3750067 0.8092094 -0.8171562 -3.2358046 3.851545 11.417563 -9.103033 -5.5571103 5.543398 0.8904731 -5.0279245 4.6620474 6.058233 0.14374346 -0.21760334 0.94212073 1.0905123 6.0029945 9.254339 5.112269 6.0152125 -5.962027 -4.0240784 0.3505435 4.2922072 1.4344862 1.576849 0.4840054 0.67052984 -1.649617 3.0208304 6.6052446 -0.5649359 2.2728128 5.8714166 4.8105493 0.8514478 7.937592 4.1828785 -1.9999945 -0.49351704 0.2525207 6.126287 4.473933 -4.3779554 -5.9489255 -0.8294568 2.7254736 5.4367695 -0.11084434 -5.039574 -2.0683794 -4.579364 -2.3559945 -2.531561 1.2586505 -7.2289157 5.2763395 -3.2391772 -0.25456557 -5.102298 -2.2814333 4.619713 5.251874 2.3274875 1.7456753 0.15891252 -0.5674039 1.6255283 -2.3981974 -4.680803 0.8122569 -3.393293 -3.9517388 0.7640269 2.2801404 -5.834927 0.92415404 10.402099 3.5691366 1.2456162 2.548996 -3.864347 4.353777 7.0878143 -5.5112906 2.6123643 -2.1019711 -4.03306 -3.3934023 -3.8425386 1.9808147 -3.7483277 -0.886397 0.84625816 2.2422311 8.228973 -1.3059174 -2.4460595 0.30462447 1.1818148 4.4922266 8.454113 -5.4807034 -4.099102 -3.191032 -6.5753593 -3.1943562 -8.10807 -0.3932219 -1.9004666 1.252371 3.782251 -4.2001705 -2.336204 -0.8570786 4.821978 -2.6914654 8.332414 -4.369294 8.497109 -3.0192935 -3.4854286 -10.454816 -0.17923367 -2.8641286 3.2546024 4.265207	Pro-Val-Gly-Pro is a tetrapeptide composed of L-proline, L-valine, glycine, and L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline, a L-valine and a glycine.
5312400	1.69259 2.9325645 0.62234807 -4.2620006 0.08979813 -2.6323795 -2.1042166 3.1579218 -4.242468 3.278442 3.96313 -4.960448 1.9728758 -1.0073949 -0.50933385 -3.1265419 1.311091 3.5399058 -6.323049 0.12588716 -2.0730305 -2.108343 0.42475152 -7.9460278 -1.7910836 4.1348987 0.6942528 6.3468046 -3.8371468 -4.432337 -0.12306972 -3.105307 -0.31218085 4.494214 5.358607 4.503994 -2.225665 8.15202 -0.78841704 4.889002 -0.8052546 -5.008238 -0.32377708 -1.5416623 -6.6571946 1.2749045 -1.0345113 1.8354009 -0.8198417 3.523782 4.202657 2.7517002 4.284574 4.535948 1.9292251 -4.1790695 0.25432518 -0.78655446 0.7934205 -2.748304 -0.2802025 -6.8132668 0.40999767 8.415033 2.8515222 0.62520534 0.18800148 -0.93690866 2.9745514 -2.6928818 1.3266363 -0.76164234 -3.3560174 2.5394406 -1.1048268 0.34214664 -1.1308565 4.193554 1.9010302 0.78724384 -3.579931 -0.99595934 0.6655216 5.597159 1.0843515 -0.5485287 0.38498378 1.4278579 7.151943 -4.546155 1.3897628 3.9755166 4.62185 -0.7073709 0.04115153 -0.67037827 0.5542982 -0.11755557 2.8769777 3.4070482 2.6683428 1.9244797 -3.7567267 -0.86581266 -5.313518 3.9351583 0.17981483 0.5706708 2.5673044 5.229124 -2.9874096 2.9191055 -6.3172803 -2.1907246 -0.6244302 -0.101834714 -1.5274055 3.6086164 3.603307 6.42669 7.374406 1.8851376 -1.6022737 -0.28496504 3.0638082 -9.921929 4.600703 7.279344 -0.9070977 4.770751 7.16484 -4.5621324 -2.9302292 2.0423892 4.724837 -1.9973165 2.4821215 1.5729437 9.384224 1.2016261 -3.8625088 0.93823487 0.52859676 3.4008887 6.4351177 -10.437047 -3.6859746 6.338288 -5.76968 0.7297715 0.44944656 -0.9998071 -6.1404924 2.155972 -2.332661 1.7910721 3.1915069 6.350805 9.808871 -1.2461886 -7.9338713 2.4519217 -2.7988286 -4.373336 4.8701563 -0.06278649 3.5424275 6.4628963 -3.3879983 4.4339633 2.4412818 5.2476773 -0.17473352 1.6485655 -1.4269532 0.3177564 8.683439 3.1465693 -6.7703133 -6.563457 1.1113825 0.63165045 -3.3274307 1.0888077 5.356778 3.0794306 -2.4386423 -0.13184243 2.91412 5.372556 1.7497373 8.183333 -0.9820333 -1.0807325 0.17271958 1.9129167 2.547586 4.0723596 3.8152094 1.0706397 -3.6764617 0.28392467 1.9381621 2.147957 0.4154187 -4.4357705 0.83085364 -0.61999345 1.1165028 0.2864239 -2.7354763 1.0879121 3.622581 -6.675383 2.5217183 -2.2745175 -3.5683255 -2.8697293 5.692087 -2.4945703 -2.5401666 5.3717895 -4.2034187 3.96816 -11.435524 2.14076 -3.6490085 0.6565735 -3.9424663 3.8987846 1.1656384 0.9379016 -2.800167 -3.1467602 0.69012487 0.61555135 7.0249476 -0.6707614 -3.6435754 -1.2144077 -1.4015955 -1.3957449 1.4583186 -0.8108648 1.1701196 1.5575497 1.0986223 -0.97868836 -3.3397367 5.5642643 5.069946 -0.7082475 -1.4762803 1.5588095 1.5457187 -2.5535302 5.607876 -3.8888962 -4.7173 -3.6114705 1.6737254 -4.1167707 -1.8716657 -2.4353027 2.4067357 0.89612854 1.9789965 -4.145502 5.0255265 -2.1992598 -3.4767075 -2.1758547 1.4984982 2.2491276 -0.41743606 7.2477856 -2.3832893 -1.2661661 3.9143162 -3.298055 -4.661439 1.4204813 -1.1926792 -1.3393297 5.16005 3.013187 0.9946596 -1.7067314 4.8165417 4.3836517 5.4625587 0.9507728 3.8523595 -0.63856184 2.1349006 -3.6583529 3.315734 0.2395947 2.5887494 3.1421566	Cis-tetradec-5-enoic acid is a straight-chain, monounsaturated, 14-carbon long-chain fatty acid with a cis-double bond at position C-5 It is a long-chain fatty acid, a monounsaturated fatty acid and a tetradecenoic acid.
60153192	3.3803072 5.099479 -3.3789375 -3.0212965 -4.8814435 -0.94897425 -4.423847 0.39079952 0.28373817 4.565511 1.4753948 -2.868653 1.2765641 9.795515 -0.5541714 -1.3096277 7.054581 -0.70531946 -3.917308 3.1308708 -1.8275025 -4.4420896 -6.6067376 -3.9861379 -3.2947164 -0.53370625 1.410111 9.2041 -1.0988469 -1.7816907 0.15120672 1.0905617 0.44314986 2.633014 4.813924 1.9684675 -0.24155816 2.7703183 -1.4159892 0.037036568 -0.62519836 0.065319926 5.6651425 -1.9428729 0.4747393 -2.5885587 2.7496796 -3.1314218 -0.8999952 2.1305563 4.603363 -2.6124728 2.1480503 2.644509 0.5707368 2.9052203 0.39976215 0.12812585 -0.32719043 0.6744565 0.58199686 -2.042366 -4.037333 3.8452096 -0.74728554 1.6995353 0.3548044 2.6823149 0.013960391 0.33292255 2.1159334 2.4938564 -2.2560766 -2.9134448 1.4040983 -3.1671026 -4.1448774 6.6403155 5.8948584 3.454961 -2.8032324 -2.857983 1.1346443 3.890768 2.2163112 -2.2789304 2.1995804 -2.522504 8.919271 -5.382157 -1.055096 0.020311683 -0.16826555 1.1174003 -3.4346783 2.5535624 0.028000101 -0.11807707 -1.7896235 0.8253897 2.290883 -8.381683 -7.4606423 -1.6803648 2.4360127 1.3995655 -2.9665103 -2.4350245 -0.69086593 3.0557733 -2.4787426 0.74123013 -1.2480304 -1.8783579 3.7383997 -4.2351584 -0.32088456 -1.1480147 3.6500485 5.602382 1.3474381 1.2697023 -1.7934839 -2.2957606 3.2362094 -6.765116 6.0014033 1.5151123 -1.6752893 5.3133106 3.9426093 0.5736312 -8.091767 1.1738561 9.099955 2.5866845 2.7847548 3.0915327 7.3551254 7.2437344 -4.6395674 -0.61564213 -1.6115588 5.119419 1.3235663 -5.1688814 -3.1575484 3.2260838 -4.1492333 0.8990617 -1.189188 -1.6207641 -8.103513 2.194032 1.8888108 -3.0449455 3.800459 3.8295293 1.88871 -3.4696448 -3.9141414 3.045332 -3.8774927 -3.8533792 -3.1266055 -2.038427 3.9752464 2.3317413 -0.9480441 -0.0739322 -2.0018754 0.45042276 2.7289796 -0.37664884 -1.8997756 -2.0915916 1.5084401 5.129223 -0.12388034 3.5320115 2.1345515 1.2599913 -4.135489 -1.8979092 1.5936191 -2.6877556 -4.165861 2.6488047 0.5994931 0.93111694 3.8627431 3.8848073 3.087856 -1.9876355 -1.9531797 0.55320394 3.366363 -1.2087923 1.9075809 1.5516274 0.43395126 -3.6782675 2.605853 4.1419835 0.22260946 2.247237 1.2869048 -2.4730105 1.9599702 2.9512594 1.300345 3.2478435 0.43252915 -1.1430491 2.646768 0.5967457 0.05962176 -2.0972207 0.3515234 0.89077735 2.1851792 -1.1825598 -2.167427 2.2615643 -3.7827106 -2.474013 3.154898 -0.9950057 -0.53362036 -1.6446589 0.58915806 0.7463187 4.424905 -4.237562 1.9784538 1.3527218 -0.023288868 0.25699317 0.8517247 -3.2870772 -1.1245621 -3.588358 -4.3539944 -0.6553054 -2.062109 -1.9733102 2.1890125 2.3651614 -0.2704662 -1.7391835 2.0109024 2.6617782 0.76853067 0.54817545 -0.27595174 0.58943176 4.878237 -3.7413213 1.3069113 -1.8396941 -3.5093312 -2.8302686 -3.602342 -0.13383555 -6.864002 0.17289533 1.2976688 0.2415098 1.429387 0.91866004 -2.053535 1.1083215 0.07363444 6.464962 2.2244883 -3.4666674 -0.12885766 1.31121 -1.4498498 -4.04103 -9.944566 -2.281356 -3.336114 0.9285373 1.0747087 -6.390429 -3.6248767 -0.1316144 6.3642807 1.940004 0.6001683 0.21585676 6.9252386 1.347504 -0.7093825 -7.4589787 3.1120622 -0.41730148 0.23994179 4.986848	Indicanone is a guaiane sesquiterpenoid that is 4,5,6,7-tetrahydroazulen-2(1H)-one substituted by a hydroxymethyl group at position 8, a methyl group at position 3 and an isopropenyl group at position 5. Isolated from the roots of Wikstroemia indica, it exhibits antiinflammatory activity. It has a role as a metabolite, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an anti-inflammatory agent. It is a guaiane sesquiterpenoid and a primary alcohol.
44224040	4.484295 14.918091 -10.405086 -41.002415 -17.896622 -13.275924 -14.7340975 23.800327 -17.67942 36.765896 31.013397 -24.06214 31.171825 14.45917 16.931591 -33.708748 21.829943 6.237553 -57.11184 -27.648825 2.1479137 -24.323805 -20.762651 -43.592297 -19.58619 -3.118971 13.522414 75.6652 -24.995348 -30.499731 -8.611496 -0.52022094 13.287556 10.835507 45.421318 22.092955 -1.8002889 24.705227 0.8896143 0.77347535 25.524944 -17.821716 -1.2894094 -34.503056 -41.555134 17.908203 0.055870876 9.1134 -7.0697446 21.233389 34.46293 -16.58656 40.41349 41.797592 26.800678 -16.267916 -15.425801 -13.685086 -6.1766753 -32.651257 24.183268 -31.66344 5.6215086 53.31941 -18.683617 18.112337 12.26819 -17.220715 40.300247 -0.9787023 23.58784 20.129345 -54.09634 12.549329 -14.930693 4.9848986 -30.143208 12.904482 19.753239 -22.465073 -28.724508 1.0231127 -13.358255 20.476505 7.316089 1.0529304 8.577957 -10.224707 33.258347 -12.895071 -6.007534 18.086262 46.227516 5.3670235 -1.5387741 -2.6106079 28.46582 0.12466552 19.995018 -6.148886 16.510395 -0.48571905 -35.39994 -20.909584 -24.229559 21.872503 -3.150962 -8.205136 29.184063 23.870333 -18.63526 12.885211 -52.61755 -7.093075 -14.817141 -18.42751 -22.681524 15.45028 27.395197 56.74565 44.649727 7.683211 37.214874 20.618645 8.267747 -72.20108 41.89476 43.81623 -8.621939 42.58114 29.746168 -11.169316 -42.65017 28.024633 44.459713 -12.796089 -2.5004559 16.0381 85.95318 42.030373 -33.226547 2.307402 -5.6374273 33.77673 28.479172 -109.2166 -13.672528 18.333555 -67.432465 10.500475 -24.888725 -2.333655 -72.52746 30.988613 17.626156 -8.240986 29.906984 58.937473 77.26241 -29.988209 -68.68227 19.31282 -14.824662 -42.955612 15.513155 -5.0808544 8.847436 48.239918 -33.580326 12.433864 20.422813 48.097664 -5.8331933 18.320332 -28.945126 -16.34897 57.269646 40.288036 -26.967424 -28.700165 0.66285574 1.6233293 -35.218235 -4.096704 43.33471 16.177807 -21.242542 2.5272503 2.3421206 11.834409 2.5561233 62.95215 21.11007 -20.042116 5.454194 9.551388 34.157177 4.1756234 9.606203 21.836903 -7.984854 2.365835 25.677101 24.751144 -4.9935203 -12.477761 12.396884 -17.716978 15.251585 4.5975685 -30.230404 18.977962 2.8777785 -45.02742 21.03724 -13.574042 12.605998 -4.8574452 42.458656 -10.593597 -3.3497505 45.12828 -34.438076 22.788677 -61.875977 28.666664 -19.405458 13.562753 -2.963549 13.720252 6.43803 11.489481 -22.769428 -28.865492 15.850401 7.1709743 21.548077 -27.839607 -21.424599 -38.96845 -8.5494375 19.125757 1.0435894 -18.502335 -9.333683 17.61009 -1.9665196 -1.7676241 -16.597694 42.65113 16.460178 -5.2987947 2.9572873 6.9034524 9.30092 -14.178379 26.935255 -31.17763 -16.789545 -13.708011 -8.54614 -51.473076 -21.718473 1.0800164 5.49277 32.741848 21.104492 14.295327 22.089561 -14.554456 -24.567554 -11.24985 22.401958 12.662492 1.9444674 38.73955 -4.5323625 1.8178613 21.03467 -1.1175318 -48.14354 45.73485 -31.778517 -10.670975 31.554491 -7.4449034 -6.0187025 -10.386408 50.57444 37.10626 39.894966 16.317392 24.940266 12.916728 -1.660722 -27.878551 11.058599 23.385492 14.507194 10.95612	Henicosaprenyl diphosphate is a polyprenol diphosphate compound having twenty-one prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
91666353	-3.6713173 6.1252613 0.95852166 -3.7051091 -1.7305725 -19.05285 -7.0133924 2.2852602 4.8389077 3.8928556 9.62458 -12.121482 -2.2218091 14.995349 9.821448 -2.9404683 7.9132314 -4.37626 -23.889643 10.557198 -5.9401803 -11.405091 -4.6546993 -10.167494 -3.7553391 -0.87546015 0.83111805 12.969044 -3.629411 -5.6466093 -0.42895776 -2.0016084 5.8007946 8.768115 9.574788 4.402349 -1.0412729 7.3530045 4.8565497 -1.8090756 -5.464727 4.1662383 -2.9991326 -7.22041 1.5291378 -3.298473 7.6821346 -1.7313395 2.482683 16.505554 12.139275 -2.52752 6.9701886 4.912515 6.11244 1.9340494 -9.228384 -1.200381 -4.992388 -2.4899428 -1.8311881 -6.1737766 -3.202002 5.13622 -3.789601 0.96174467 3.3762872 3.2617953 0.041338652 1.3849094 5.9039016 2.7395244 -6.980726 3.4983523 -3.9099908 -6.8221474 -17.967918 16.799597 7.6070046 9.022983 -3.114099 -8.100956 -1.4931881 3.2287023 4.153998 -3.3007529 2.651249 -1.8080366 14.496204 -6.23871 -2.7398968 -7.125871 -0.20687458 2.1456897 1.649266 -2.8353343 6.759583 1.3818504 -4.784331 -1.5631508 4.888831 -8.688498 -13.956713 -2.5682502 7.8134446 4.422541 -0.8774252 -5.2472367 3.1287546 2.0137544 -6.5771556 0.895498 -2.4159186 -2.5023258 13.380718 -8.625091 -1.7648585 2.041128 8.345499 11.621815 8.657517 0.96241695 -8.015253 -5.2034936 9.918548 -16.900442 13.73825 9.798223 -10.677023 5.55942 3.2096858 2.8623042 -14.354905 8.401864 20.491964 8.0612955 -0.019569606 -4.900769 12.019529 15.071475 -7.612176 -2.8795881 -0.5537322 8.228451 21.51027 -13.085698 -4.7593555 7.194974 -12.055171 1.4088959 11.406769 -1.6319888 -20.094479 4.811983 -2.8991199 4.905063 12.762644 6.579421 9.757644 -11.20766 -12.519648 2.8200932 -4.611769 -5.5542336 12.776971 -4.809582 23.461088 9.998637 -8.61703 -3.7500994 2.8974748 9.408409 9.770769 -2.09075 -0.3078677 -0.6834599 11.492542 8.012044 -4.7204547 2.2175632 -0.052101374 -0.83062387 -15.0841875 -3.5865314 4.02521 -4.3417068 -7.7016544 0.4925668 0.73289186 1.7830048 9.402135 2.3660166 2.5195646 2.945279 -6.528282 2.7126393 7.213072 -1.4238455 -0.55046135 -0.0538975 1.573987 -8.15607 4.1029544 9.383428 -0.10652746 -1.4500781 -2.0785282 -2.0817232 5.6307497 6.3613667 -1.9702379 5.0130386 -2.2908943 -2.6160376 3.2327876 6.0239177 -2.2704637 4.828101 1.8983605 -5.5369744 1.0597003 -7.727497 -7.4233146 1.6213408 -8.889625 -4.0989532 4.1374774 -2.0757926 3.830022 -2.2099245 4.4840765 11.517099 4.0788693 -3.455903 -5.031098 0.13299336 2.9253259 -0.39994746 -7.917677 -5.5971293 -1.1957419 -6.4173465 -5.572528 -2.002614 4.076629 -1.5555309 4.0723825 -3.0141373 -6.014228 1.0626627 2.900814 8.826286 1.2961295 2.4708972 -0.99030244 3.6556113 2.7346213 -11.798206 -1.1452575 -5.681363 -3.083666 -8.500493 -4.8277245 3.1235785 -8.995092 -0.43724325 1.6393534 2.9971945 5.29021 4.51919 3.742001 -4.722023 0.6917944 13.221393 15.407263 3.1979623 3.8484943 3.1814451 5.0804224 0.6245942 -11.402881 -6.579587 -5.3402605 6.039845 9.614918 -7.5162454 0.9101213 -2.259542 13.590151 4.737644 3.8352265 0.26221153 14.321712 -3.0866573 4.580875 -10.438443 1.5837506 -3.3044279 5.55908 6.9192133	Luteolin 7-O-beta-D-glucoside-4'-(Z-2-methyl-2-butenoate) is an enoate ester obtained by the formal condensation of the 4'-hydroxy group of luteolin 7-O-beta-D-glucoside with the carboxy group of angelic acid. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a beta-D-glucoside, a monosaccharide derivative and an enoate ester. It derives from a luteolin 7-O-beta-D-glucoside and an angelic acid.
441828	4.6678576 6.5931973 0.020782433 -4.6047144 -7.6336 -7.805944 -4.7970443 0.81718457 2.2422829 11.4173155 7.638322 -9.37746 -3.5224893 13.319432 3.2532897 1.9855971 13.143506 -3.2766385 -16.428919 6.5007944 -8.494574 -15.433115 -9.050629 -3.7961535 -10.981647 3.021524 1.816747 18.39499 -1.8726519 -7.7423077 1.3558524 -0.5646273 -1.5177081 9.789585 13.818418 3.8177326 -1.7573999 6.343038 -7.328271 2.2599065 -7.483135 1.376887 12.491065 -3.3697464 -4.7077527 -0.6325035 3.176556 1.0483336 -3.1647058 8.721537 7.451063 -5.4467 7.212001 0.36300835 4.2323556 8.447837 1.3425394 8.247357 -1.3730437 -3.5364177 7.3450875 -11.019184 0.20838642 16.482769 -3.396713 -4.506253 5.6303616 4.3610096 1.870882 -4.832236 -5.0859346 4.1910944 -10.043235 2.0369785 4.534867 -3.4536693 -3.5879345 14.179956 5.223084 5.02457 -5.505569 -2.1146767 1.0863774 8.025295 4.1485314 -7.063538 8.20975 -2.4516637 15.682553 -3.7838607 3.592236 -2.7182193 -1.5794466 0.9695562 -1.5687594 8.318992 0.9075457 5.034828 -4.931519 -2.454646 2.125718 -5.404084 -8.413096 -1.6596785 7.36422 4.689204 -9.219548 -2.0182498 -2.2115715 10.220964 -11.539852 0.17684942 0.95640534 -2.7725759 8.395864 -5.546664 -3.4888124 0.6180514 7.5516963 8.940197 4.4339876 4.1326256 -8.430899 -2.4339373 6.2264996 -12.745533 9.748072 8.585012 -6.730172 8.395576 4.332341 1.6253593 -13.141744 2.90123 12.335906 3.7191436 4.1295424 3.385962 13.383572 7.145596 -9.157629 -0.03205829 0.88858235 6.6143203 7.4364643 -11.272239 -8.292158 7.720234 -7.1267056 1.3627295 -1.4491706 -2.5158207 -13.039359 5.763658 4.0332503 -0.2928444 8.720435 8.010901 10.305296 -4.372587 -6.7397065 3.192255 -8.137092 -5.4564734 -10.202297 -0.6887536 15.092264 4.835153 -8.347204 -3.788859 2.6465836 9.880459 1.6260347 -0.8935673 -2.6900697 -4.2961226 7.0853167 11.53056 -5.327037 0.617609 -2.6860168 1.6686484 -10.929169 1.0512086 6.627517 0.13524371 -3.7352219 1.9270052 3.115343 3.1174426 8.059763 9.240781 4.084201 -6.9784746 4.812089 5.594416 7.5793257 -0.70801103 1.6538094 4.237703 2.346707 0.8550685 6.7391024 8.965598 4.48678 4.150309 3.9703605 -3.457699 4.392548 6.3450713 5.319545 1.0488207 -7.291997 -5.3075485 1.4638603 3.6720164 -1.472978 -0.7994617 3.030849 0.84598625 3.8166544 -6.146228 -3.639348 2.9944541 -5.6437893 -10.466224 -4.506215 4.2581663 1.3830016 4.6258254 1.8731612 1.8673851 4.383802 -2.501476 2.855957 1.8233768 6.182459 0.1498357 -3.4922593 -11.832494 -6.8590083 0.65660775 -3.3605413 1.6373359 -0.2024718 0.050755844 -2.808799 3.197179 -5.073568 -4.5794067 5.6604166 3.5247762 -2.5804987 4.6032944 0.15053841 5.2423353 4.7111707 -5.622919 0.007230738 3.2768755 -7.044785 0.37108773 -4.72989 0.7527176 -1.6058751 -3.6306548 6.7846804 -2.4610238 7.58792 -2.1782768 1.1063952 -1.446105 -5.3228536 6.740255 12.554754 2.2100608 -3.3331792 0.3432287 -0.47630695 -5.923181 -11.665386 -3.1282601 -1.8905551 1.6509535 4.1890664 -8.50258 -12.389158 -1.1142257 12.136788 5.995119 5.7433796 -2.3698287 18.7606 -0.41103944 -5.1931195 -17.402657 2.2438314 -0.66514266 4.8809824 7.8800364	Inokosterone is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid, a 22-hydroxy steroid and a phytoecdysteroid.
11812	-1.6242061 3.0176733 -2.2743108 -1.7392974 -0.6077019 -4.855459 -2.0840337 2.954945 0.30200166 0.44679713 1.410362 -3.5806038 -0.17738608 2.3706036 2.4051445 -0.33395034 2.4454017 0.23711395 -5.4474277 3.4065437 -2.1374247 -3.765097 0.4304991 -5.1049447 1.2203798 -1.4652307 0.3540874 3.0692708 -1.9013894 -3.37332 -0.8169904 -1.5665176 2.2216 3.4778206 0.75165653 4.413115 1.6286315 1.9615804 0.50558215 2.2995195 -2.4881697 2.6506877 0.8511158 -3.0916207 -1.8168072 -0.03937355 2.902602 -0.68316555 -1.4619734 2.9929397 4.3324604 0.426798 0.84274656 3.1758962 -0.26962686 -0.46809232 -2.5473647 -2.5315075 -1.1760436 -0.7955001 -0.2933876 -1.9213055 -0.321953 1.5902122 -2.732783 2.0861824 0.99626875 1.8520467 -0.80984503 2.4818308 2.0050035 1.1750135 -2.055513 -0.42584515 -1.9659628 -1.8153318 -3.9947546 2.613422 4.054312 4.2999845 0.07867077 -3.4906774 0.29831994 1.046729 -0.086981714 -1.6098504 -1.9541935 0.052244943 3.114663 -0.6107988 -0.6591019 -2.6637926 0.09408173 2.2801294 0.40792787 0.5099538 1.7464551 -1.7103952 -4.633654 -0.65277404 -0.62169015 -2.5647874 -4.224714 -1.8613433 2.5294485 -0.17700943 -1.5354636 -1.7141035 0.24070653 -0.229269 -0.60968924 -1.5052755 -2.182203 -1.1363566 2.5895853 -1.5387664 1.893737 1.4852158 1.1217446 4.179598 1.1028993 -0.5986278 -3.1222076 -1.853424 3.2866592 -1.7226012 3.7915895 3.062769 -1.3151686 0.1947228 2.837573 1.834564 -5.4760556 2.0043218 4.111569 2.1788802 -1.1868848 -2.8401103 3.9829137 4.112155 -0.86292654 -1.2584212 -1.8220407 1.981974 5.901286 -5.3355007 -1.9113444 1.5353109 -2.9288924 1.4078898 3.725585 -2.7719862 -6.496155 1.2844588 0.33956242 0.6293557 4.4738884 0.16176078 1.0412855 -3.6206384 -2.5239582 -0.7942316 -1.3044171 -0.48722726 2.7096567 -3.8545551 7.256838 2.3537738 -3.592023 -2.1754792 0.35389045 -0.31881505 4.4588003 -0.8336385 1.2517614 -0.13036197 4.020576 2.2475529 -2.4161043 -0.009634852 4.1841655 -2.390477 -4.9079757 -0.212467 2.1582103 -0.21840021 -4.0553746 0.80590945 -0.38370943 0.66288584 3.7323167 -0.26905465 1.006348 -0.5622144 -4.086943 -0.90653557 2.6425257 -0.21249348 -0.43434292 -1.3586966 -2.2235804 -3.6290646 0.09444608 3.6435826 -0.95443076 -0.30634627 2.822135 -1.7915366 4.1272902 2.8908625 -0.9445306 3.5136 0.32829493 -0.1573182 4.778494 -0.34147152 -3.1486182 -0.06477013 2.1334789 -2.5360405 0.063893795 -0.9071014 -5.0942907 0.7388106 -4.839509 0.075164504 1.4273102 1.2383436 -0.0041202307 -1.6112273 1.6722822 5.47467 -1.4465891 -0.8846907 -1.2430928 0.5476671 -0.80774075 -0.33622786 -0.8155423 -0.9841322 -0.26802468 -2.0794175 -2.3061304 1.3781799 0.08050269 -3.8119226 2.2290702 0.64810306 -2.553422 1.0157758 3.1720543 2.5011194 0.7791617 -0.35415882 -2.4247487 -0.37570614 2.784881 -3.659599 1.8013899 -2.9355345 -0.9610045 -2.9062586 -2.776063 0.6049732 -3.6247413 -1.1555592 1.3569282 0.83302414 0.96414346 0.82201177 2.1592948 0.5020841 1.7348274 6.562669 4.530847 -1.8492198 1.0870543 1.8923143 -0.9505864 -0.71139896 -4.088638 -2.065318 -0.7922704 2.161361 2.232701 -2.900212 2.1115532 -0.6285422 2.0050085 -0.16347745 3.1443214 -1.1767848 3.490628 -1.5205841 0.1330889 -3.658419 1.9574156 -0.85305643 2.4348333 3.5283744	2-hydroxyisophthalic acid is a benzenedicarboxylic acid that is isophthalic acid in which the hydrogen at position 2 is substituted by a hydroxy group. It is a hydroxybenzoic acid, a member of phenols and a benzenedicarboxylic acid. It derives from an isophthalic acid.
443123	-2.7247267 2.9432821 -2.4790986 -3.8140087 -1.5566318 -7.377199 -7.0201716 3.8686492 -1.6589522 2.953369 8.043213 -7.917301 1.2265813 11.669827 7.6263533 -2.9097555 5.767673 -0.6316518 -12.653438 2.1717243 -3.4110909 -4.8151255 -0.32492134 -6.855144 1.8337747 -2.6015875 -0.7986038 9.510691 -3.5648658 -3.3472433 -2.272465 -1.0020996 4.4112973 1.9659512 1.5303366 5.344297 1.9696413 1.9233773 2.2223878 -1.9987475 0.26149604 0.6574048 -0.8405278 -8.203469 -0.12767214 -1.2124908 8.602608 -4.1450596 1.6911393 7.409457 7.666956 -1.2154182 4.200787 6.1145773 -0.9296495 1.0156125 -6.7060466 -6.195788 -5.0467253 -1.9366144 -0.7560397 -3.1581192 -1.2898645 3.1476872 -1.856046 1.7660317 1.0028933 1.7228761 -0.12262746 4.9369254 4.1994233 -0.381349 -3.8664007 1.102113 -2.7767766 -3.1731484 -7.458432 9.934686 7.3538094 5.5083365 0.12924105 -4.1100407 0.4641912 1.0513461 0.21635738 -1.0744797 0.8905616 -3.7855484 8.861831 -2.9627175 -1.5327988 -7.0909147 1.5625021 -0.48661947 1.7991536 0.9269391 1.2990674 0.5036104 -4.7421074 -0.71426433 -1.0820343 -6.961599 -7.9330287 -2.9325294 4.086114 2.3494534 0.23879285 -3.5481355 3.2991877 -1.8427131 -4.1877947 -1.9346671 -4.9088745 -1.7705858 6.0096145 -5.633361 0.59655625 -0.43846542 3.6695092 9.518222 4.5926065 0.70992726 -1.9752696 -2.2200522 7.871445 -8.209673 5.0895386 6.1601405 -4.015482 2.3115282 4.5833206 1.5761776 -9.38558 2.3956895 11.041806 4.917508 -3.325499 -3.738181 5.6552677 9.470629 -4.768193 -3.1427038 -2.145029 7.586725 11.220695 -9.550444 -0.68481565 -0.05940921 -8.764424 0.47253186 8.032035 -4.5053215 -16.97618 4.0768604 -3.000925 0.86969167 5.268095 2.9152153 2.3103507 -9.520605 -4.4247365 1.6618174 -2.0550604 -5.558578 9.300895 -3.066273 10.172733 6.07017 -3.3637838 -3.917799 0.23389244 3.9095516 6.110223 -0.9391794 0.6213751 -2.1648376 7.023865 2.2864354 -5.5772347 1.4569355 5.7801156 -2.1342406 -9.93485 -3.3520274 4.8296514 -1.1453121 -7.7744207 4.068116 -0.6151372 1.0487839 5.974266 0.73700476 0.8730682 -0.7017158 -6.2264743 -1.0305223 4.891347 -1.4326247 -1.9013351 -0.5782021 1.5780995 -9.133536 1.851953 3.880802 -1.729056 -0.32349855 0.8438023 -4.0975986 5.324793 1.8277065 -3.6904635 7.6543646 0.93174016 -0.9323906 4.8709326 1.6141671 0.057955362 4.537925 -0.6232254 -3.888334 1.3367233 -6.5854893 -6.34446 -2.1530964 -7.8278413 0.8580143 7.43664 -3.329989 2.3809102 -4.9451947 3.7034366 9.108 2.7681608 -2.9613333 -3.3229716 -0.89174086 -2.4141057 -0.6784167 -1.0811136 -4.0108166 0.39726526 -5.569094 -5.819084 -1.1774218 0.4260108 -1.3150629 4.3961077 -0.20137383 -4.4029408 3.187582 1.3965925 6.247785 4.349484 -0.1401895 -3.591241 -1.6799014 4.3034916 -6.2230353 1.1328943 -7.61072 -0.5935461 -6.4333158 -6.707531 4.8849063 -8.439488 1.642808 -1.0475826 2.3472514 1.8004942 5.925709 3.7424974 -3.6661906 1.1647713 12.166901 9.075017 -1.7457124 4.148077 6.8119197 2.3268952 -1.4237604 -11.089097 -4.323285 -6.794659 6.2126446 5.6969175 -4.4211054 3.671878 0.02912581 9.13861 2.763214 2.379583 1.965899 7.2042847 -1.3936763 2.3964942 -4.3954234 2.0852947 -0.78534985 1.6707397 3.7560573	6-(3,3-dimethylallyl)chrysin is a dihydroxyflavone that is chrysin substituted by a prenyl group at position 6. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.
10973188	-2.0635898 9.764977 5.780763 0.36359102 1.2713976 -25.142185 2.340042 -0.9788823 15.641001 4.5448327 -1.8791751 -7.103972 -12.080434 10.155642 6.1477695 -2.7250433 6.449723 -9.716506 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202888 -12.116835 3.6525247 2.205083 6.6143055 2.3704212 -6.76058 2.215778 -1.1922061 4.412543 10.64826 21.612852 -0.39330232 -5.8618097 11.708778 2.8381042 -0.13676752 -14.919444 3.7696133 -2.411862 1.9644978 -3.5888467 1.0260633 -0.81063986 7.948202 -1.1845601 25.397507 8.108898 -3.349309 11.587837 0.17547329 18.08666 0.9401362 -4.9625025 10.897422 -4.13095 -2.1105661 4.8483095 -9.430394 0.4831769 6.732959 -6.5756145 -1.121744 4.0510726 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708822 6.0016313 1.5792538 -7.4808197 -18.778944 14.542602 -2.480696 2.2716703 -9.036621 -9.181408 -5.766331 2.772937 5.329706 -1.4109303 12.039173 3.2024045 8.492265 -4.877796 -0.8040017 -1.7426518 -0.47096908 2.4569407 -0.786782 -6.379715 10.572631 4.461856 -0.024191007 -4.3860254 10.695211 -0.51425904 -16.574554 -0.29122782 12.221344 5.652648 0.42368227 3.583502 2.7334888 3.986465 -8.208828 7.665515 6.616148 -3.5655181 17.857899 -11.711646 -5.8087354 5.242925 13.029786 9.221865 12.117586 3.396108 -15.278109 -4.6969204 5.992447 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.7951474 4.718785 -12.701147 17.519434 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.9626519 5.6210523 4.1253657 26.9303 -7.1906304 -10.440322 18.550915 -15.252853 3.3031316 12.598663 4.5629306 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.48181 22.842836 -5.5613875 -20.946596 2.0220385 -9.382182 -0.96448976 7.034372 -2.9003053 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.460656 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.6616962 -12.485176 -0.47631437 1.7753136 -5.0790563 5.5634923 -11.128672 3.085444 -2.3031795 8.164759 6.598734 2.4498441 8.263756 0.9709384 10.112076 1.5765296 1.5789735 2.1994355 2.1389039 1.7463208 -1.2668686 6.7114873 15.190016 6.9104986 -1.4055619 -4.076689 0.34784508 -0.34836143 10.170877 3.3217762 -2.3562279 -10.27143 -4.705947 -6.9560127 9.837888 -2.529979 1.1038871 6.3642783 -9.171962 -3.1189177 -3.2493122 0.24292327 11.618442 -4.1640487 -12.765195 -11.9555435 2.1107728 6.83987 3.8187387 1.3634398 2.7606928 4.4620786 3.4438949 -3.9811432 0.82010084 14.689736 -0.3664475 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091955 -1.1593834 11.165529 3.496819 1.2921618 -8.9001465 -2.4786477 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670542 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835398 -7.0151844 3.6926045 -0.10233514 2.2739282 -5.3609967 9.611773 4.8704286 10.340719 -1.1075387 0.85023546 1.7847211 0.47953257 0.2612836 18.720427 18.864527 -0.71344286 -8.496692 8.579224 7.490247 2.3269534 -4.9503946 1.59944 -0.84839857 11.90812 -10.640167 -7.5221286 -6.212194 14.596338 5.002859 3.7617488 -6.51844 21.487717 -1.0365297 5.612374 -16.556736 -2.1216745 -4.942772 9.6094475 4.876828	Beta-D-Glcp-(1->6)-beta-D-Glcp-(1->4)-D-Glcp is a glucotriose consisting of two beta-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) and (1->4) glycosidic bonds. It derives from a cellobiose and a beta-D-Glcp-(1->6)-beta-D-Glcp.
11014452	-3.0156384 5.680421 3.5641904 -0.651453 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084927 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373111 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.6094607 6.555418 -1.2270783 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769293 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.0960956 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.7920923 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169586 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135213 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.024249 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.6317581 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.4117332 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298003 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615678 8.7298975 -7.987284 -4.9175014 -3.1102662 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	Beta-D-GlcpNAc-(1->4)-beta-D-Manp is an amino disaccharide comprised of 2-acetamido-beta-D-glucopyranose linked (1->4) to beta-D-mannopyranose. It is an amino disaccharide, a member of acetamides and a glucosamine oligosaccharide.
46224569	-2.0711546 5.545682 2.1957412 0.2152699 0.07500593 -15.095491 0.9889473 -2.3166502 9.867906 2.6100023 0.2725483 -4.350789 -7.4553084 9.672113 4.6682553 -1.0733244 4.9303646 -6.3202543 -20.404278 9.876086 -4.554208 -11.414106 -7.4575763 -3.129326 -8.841655 1.8509703 -0.027840585 6.5654655 1.6321889 -4.676364 2.732045 -0.682366 1.8832471 7.9853415 14.096551 -0.7443993 -4.40618 8.282607 0.50925887 -1.1830485 -8.572251 4.662026 -2.6226952 -0.8799779 -1.0187435 -2.5646307 -0.49201548 2.609915 0.70445323 15.918689 5.5133305 -3.563871 7.9164047 0.29770443 11.96897 1.6382442 -3.5445294 6.745729 -4.5671253 -1.5675614 3.147282 -6.0341415 -0.5129067 6.9623895 -3.942305 -1.7308881 3.1692822 4.172143 0.19198024 -5.892571 -0.68070436 2.5789807 -7.886446 4.637543 1.2376226 -4.9148555 -13.641302 10.161133 -0.49650934 3.8231587 -7.724888 -5.16312 -3.6841168 2.2659853 3.6881666 -2.058276 5.6539755 0.4969909 7.2292824 -3.0777607 -2.595748 0.060610816 0.56165725 2.1828604 -1.0590787 -2.533662 6.7078643 2.5643017 2.7816725 -3.8188536 7.131838 -2.3471236 -10.01645 -0.18147302 7.920196 4.589987 0.7739885 -1.9715466 0.25668356 4.0585656 -5.5672445 4.3849044 1.6903262 -1.503153 11.134771 -6.9101434 -2.2592974 3.8198764 8.412222 4.1006093 7.3092985 2.5866 -7.9688315 -2.7687328 4.931712 -17.081705 13.260996 4.5425234 -10.436909 6.751487 0.223874 2.2828524 -9.507078 13.373227 16.53548 4.42355 4.6377063 -1.1693323 10.509875 11.500692 -6.5010104 0.19572437 0.7254416 0.89123434 15.8440275 -4.985686 -6.239506 11.763952 -9.708583 1.6255469 6.7293725 3.3815317 -7.613021 3.3522694 -1.0800412 5.250163 13.752487 6.759669 15.015249 -4.6188555 -14.512139 1.5121208 -6.2286215 0.10349709 4.842548 -2.18286 22.281424 7.371663 -9.618382 -0.34387195 8.595239 10.02136 5.4897876 -0.31412753 -2.3395026 0.531654 8.267799 9.239113 -2.1087875 -0.6538335 -8.595859 2.4424605 -7.4210453 -0.9977681 1.2010987 -4.0671477 1.4237617 -4.8721533 2.318673 -1.0071031 3.681066 3.5242655 2.622683 4.746246 2.6741393 4.330923 1.0162802 -0.4265545 2.0392506 1.9218541 1.0771008 -0.101203784 4.147878 10.61044 4.6284847 0.157114 -2.2374866 1.5383015 -0.13902137 6.6426883 1.0439401 -2.7155647 -6.3801913 -3.4482718 -4.898373 6.2769866 -0.74645644 1.4955845 3.0751758 -4.9643726 -1.061893 -2.901567 0.3719203 7.212359 -3.2387567 -8.248175 -6.756036 1.5179718 4.524827 1.9740893 1.7235713 3.0887544 2.3706048 0.66503507 -2.1434667 1.291534 8.32444 -0.90348995 -10.553275 -4.8409467 -3.6995869 -0.5995786 -1.0693439 -0.4337672 6.240993 1.6787627 2.0777054 -5.7017875 -1.4120458 -3.7789211 1.4038829 1.9950967 -4.3595624 4.7091427 5.1087046 7.464696 -0.9739692 -11.314381 -4.690906 4.184579 -7.2699995 -3.150745 0.29102805 -0.17079774 1.9983741 -2.6177292 4.052477 3.2944093 6.0958247 -0.13060191 1.1611993 -1.5150933 1.0934355 -0.37697384 11.9940815 8.798775 -0.57220805 -5.160553 5.5790334 4.8498316 -0.5698512 -3.3406413 -0.6866281 2.1757545 7.2060394 -6.529027 -3.521026 -4.09967 8.535062 1.8953038 2.1268327 -4.6697803 14.492355 -2.3457086 2.6964676 -11.072828 -2.9977865 -3.4326477 4.602343 4.1801176	3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranose is a disaccharide derivative consisting of alpha-L-rhamnose having a 3,6-di-O-methyl-beta-D-glucosyl residue attached at the 4-position; corresponds to the carbohydrate portion of synthetic antigens containing the Mycobacterium leprae-specific epitope.
135563732	-0.3810067 7.1913533 -7.672677 -5.533138 -4.8426504 -10.500475 -6.529663 2.5891027 3.33389 5.241895 9.141297 -11.823086 -2.5740743 10.728444 1.5732889 -3.671597 10.846998 -2.4160743 -22.213108 3.652783 -0.22619143 -14.430243 -5.8285646 0.2346212 -0.7055459 -1.7373283 -1.2409706 10.325933 -1.8349022 -10.571187 -0.5102879 -5.104277 1.5883526 9.526557 7.403345 3.3470545 -4.4701257 9.714642 -3.0814164 -1.2117538 -7.7015667 1.8644878 3.522022 -12.172601 -3.419016 -1.118453 3.1918297 -2.692999 -3.0848463 7.261077 7.3516455 -6.3068504 5.986508 3.3348303 0.70163405 8.306043 -11.097956 -1.473177 -7.113276 -2.828152 3.9808888 -0.8780489 -4.489558 10.166995 -6.398394 -0.24463102 7.679429 10.692796 -4.3469543 5.4264708 0.8842573 0.27698615 -8.101171 0.14387113 0.78388923 -5.0547314 -4.728652 9.255455 10.267178 15.268794 -1.8056734 -6.663174 -3.4698627 7.6208 -1.001732 -5.299369 3.3032 -1.8527354 9.798544 -5.808982 -0.6314506 0.08601569 -3.007411 -1.0010227 -5.47598 6.360863 0.9010431 3.2959213 -5.3021064 -0.11579165 5.255415 -11.098319 -14.929979 0.10993275 9.649441 2.6188097 1.3356783 -6.7047977 -5.4006333 2.7596118 -6.5296793 -0.17588373 -0.21917707 -4.740056 15.274687 -2.6396627 5.648032 -2.2407923 1.5697483 9.903988 2.650914 -1.8825945 -8.89471 0.65978205 5.1764755 -9.981476 8.153496 3.4782014 -3.3640344 6.045076 6.232845 -1.6792438 -11.936202 3.5453305 16.469797 6.009827 6.2117906 1.6366405 10.443686 11.430088 -2.8976662 -4.2179594 -4.878655 0.47190094 6.730847 -4.075322 -7.269996 6.865246 -9.657015 -3.0784209 6.3254724 -1.4680444 -18.873278 1.7051378 -1.3737125 0.49389732 12.900906 2.9726272 -1.1613997 -7.310429 -4.482594 2.2256672 -5.1502686 -3.3835266 3.642295 -6.9550495 18.105434 7.0840282 -10.892896 -7.776839 -0.89191157 7.1779428 7.710909 -2.988383 -2.713397 -3.6858323 5.4164762 2.5440097 -3.1947496 3.193502 -2.5884807 -1.1340146 -12.257877 -6.378992 1.3378735 -5.277858 -10.515619 7.1089573 2.80553 0.020038918 7.7755575 4.6080813 -0.12779531 2.0020232 -3.545691 0.54186887 10.610501 -3.9698675 -0.643748 2.964015 0.011590414 -10.546868 2.389374 8.823283 4.3964095 0.6428961 4.6997137 -0.78605676 8.196123 4.9482174 -1.2446141 7.3732452 0.5432072 -6.673988 5.6043034 0.9393543 1.0827903 5.6525598 -1.0394143 2.7305648 2.3741786 -10.999543 -3.4914315 2.6606112 -5.6823545 -6.168287 1.5070225 -8.01822 3.3817945 -2.6460543 6.740588 4.914428 2.4049392 -0.31352717 -3.7440183 1.6382146 0.6918291 -4.1300335 -1.2362745 -6.485382 -1.2949997 -4.4769735 -7.9250946 3.2040305 -4.391991 -7.7878857 1.765284 5.233944 -0.78698105 -5.1954603 7.1434474 3.2498446 -3.1112404 6.1975584 -1.7301582 4.108094 5.2259192 -4.7455087 6.379374 -3.1153908 -1.4148034 -7.6026464 -6.6275263 0.4650116 -4.6450696 -0.3667664 2.5131605 3.1878753 3.4778068 -1.2355707 5.3606005 -7.162188 0.3365535 15.271114 9.1562195 -1.9990865 3.269837 9.513073 -3.1719754 -5.8990746 -14.2855835 -10.2960005 -4.2695737 5.4051337 2.7948318 -8.650326 -3.0149438 1.9236659 11.260071 2.557412 1.9656073 -2.7069468 14.610336 -1.236553 -0.6960037 -10.871246 7.0846868 2.8499568 7.4710464 9.790739	11a-hydroxychlortetracycline zwitterion is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxychlortetracycline; major species at pH 7.3. It is a zwitterion, a member of tetracyclines and an an 11a-hydroxytetracyline zwitterion.
37249	-3.042764 3.9917333 -4.219733 -2.5758102 2.3766823 -4.088266 -11.281352 -1.22482 -0.38241255 -5.981866 7.224682 -5.076195 -1.6906867 5.1838617 1.8020868 3.2168257 3.3785968 0.78301334 -13.743698 5.0481443 -6.7328324 -4.59029 3.742319 -4.907772 1.1140196 1.0960743 -3.9912586 6.7460403 1.703544 -3.4042978 -3.3897166 -3.9346905 9.870066 7.6173525 -0.84818196 8.195 2.4375117 0.14947438 2.5810864 -3.0577886 -4.6656055 -5.1096025 1.1591786 -9.769481 -0.109285235 -3.4575484 7.992565 -10.111147 0.16098456 3.406338 3.9012084 0.7275011 9.0659685 4.5057926 2.1989002 6.9848204 -8.0717125 -2.9414418 -7.130215 -0.52086985 -0.6714631 2.6401596 0.58714545 4.8649445 -1.5005729 1.0526266 2.8139234 6.1515584 -3.8577888 5.7200103 4.1456137 6.933696 1.3784602 -4.000094 -2.2644782 -1.3933225 1.2261363 6.378585 12.484716 9.697152 3.5847194 -3.8212976 -0.48952287 -1.6612405 -0.8554059 -1.1531445 -1.5785575 1.7433479 10.2846775 -0.64655054 -0.45182264 -6.0621715 -0.014162317 2.8330336 0.15332301 4.5062046 -4.8440742 4.2805033 -7.5031853 1.84481 3.8575826 -3.5326488 -7.8652053 -2.3657293 2.522164 0.9680072 -0.45838514 -0.49641067 0.8805132 1.8877423 -1.6129045 -6.9006996 -1.7670996 -4.2411184 2.9346147 -3.2445831 2.2927463 2.551116 -1.740782 3.3246486 3.7811546 -8.603957 -4.742678 -2.285974 4.9434953 -1.8903503 4.37537 1.2299297 -0.6956422 -0.22936192 2.4806402 -3.9084957 -10.004022 6.1185064 9.50674 5.7487173 -0.6428047 -2.7831016 3.2577958 4.3133698 0.428515 -1.4669738 -0.75818914 -1.2591767 4.716134 -11.215336 -5.2181773 3.7709596 -6.672329 -2.1059532 6.57067 -2.9700146 -7.969593 0.50023234 2.948483 0.14256997 8.861908 -2.5734596 -6.7586393 -4.9454226 1.5397205 -1.6188717 -6.9296675 -1.4083322 3.4413571 -6.0928087 13.062271 4.1392183 -3.8721938 -1.9144136 -4.0573583 -0.6444141 8.333083 -5.6480727 4.9634814 -6.146225 2.5317233 -6.113123 -3.4629529 1.5531904 4.3007417 2.6792183 -4.915184 -4.908378 6.227577 1.3472798 -9.468118 5.5488524 -1.7669389 -1.0279074 9.566594 1.1631787 -0.6678856 -1.059272 -6.589275 -3.9276795 2.8829556 -7.6730094 -2.848057 -3.5053656 6.029622 -9.7687435 5.0729623 -0.09733919 0.51122755 1.463596 -3.9013505 -2.8529356 3.7828512 -2.3258433 -7.432556 10.287983 5.159039 1.3330112 6.6563196 -0.8707279 -2.582787 -0.6928078 -4.266643 0.6867681 6.4745383 -10.807219 -5.128483 -2.0470936 -1.5333804 -0.5917709 5.647928 -13.939498 5.2621193 -5.697825 6.249612 8.362482 5.977827 -0.3368597 -1.6845326 1.0755056 2.075669 1.4761087 -1.7428341 6.427413 -0.8509256 -9.600744 -1.9667549 6.4584885 -4.246212 -2.2536607 8.288787 2.1990862 -6.56167 -1.6308081 0.913843 4.63439 4.8322225 -4.762826 -5.6492453 -4.569412 5.4817047 0.7910302 3.9007702 -7.086543 0.4682564 0.53981435 -3.278418 6.0995126 -8.115409 -3.1844385 -1.6791785 0.8365619 0.9412367 3.8326554 3.8167877 -6.197211 1.6278584 10.489782 11.09292 -7.583233 2.673682 8.237879 -4.4326134 -0.81177306 -10.828982 -7.180415 -4.1416903 6.2811675 0.5613629 2.530549 3.6166804 -2.2899547 2.0394776 -3.7843738 0.12665316 6.1057644 0.75189143 -7.2070513 7.4506297 1.5463519 3.0131638 6.488691 -1.4018006 1.5067614	2,2',3,3',5,5'-hexachlorobiphenyl is a hexachlorobiphenyl that is biphenyl in which the hydrogens at the 2, 3, and 5 positions of each of the benzene rings are replaced by chlorines. It is a hexachlorobiphenyl and a trichlorobenzene.
6604872	-2.4522142 5.8453655 -2.7824943 -0.6160377 -0.004772097 -5.3577924 0.48431268 5.9121256 1.5133713 -0.078785166 2.7662153 -6.6199183 0.9027228 10.199848 2.049148 -0.8830416 2.2010665 0.45747006 -12.649191 5.0999475 -8.029885 -5.341531 -3.1074455 -5.7561326 -3.3529663 -0.15339099 0.1793137 6.785323 -1.8777392 -2.5202441 -0.945763 -1.5610456 5.0053897 5.5795994 5.0596743 5.3226657 1.1779908 3.0500073 -1.7161499 -1.174953 0.51702493 -0.5119212 -3.4011445 -6.394079 -3.9455757 -0.61827594 5.393539 -0.008372128 1.2927375 2.6011648 6.3001556 -1.8414854 2.502064 5.5447392 1.7784406 -4.144851 -0.1133177 -4.0955534 -4.9537206 -2.192143 -3.2884793 1.5700842 3.6308544 2.3117497 -2.115741 2.209737 -0.3310628 3.2975163 0.32187223 1.8862183 1.3836577 3.4972804 -5.828156 -0.8961693 -1.8694606 -0.6255944 -4.5410943 5.173627 7.2577734 6.1208005 -0.36254886 -4.498796 0.8929903 1.6113485 -2.2492163 -1.9372065 3.3820646 1.4057143 6.3570447 -3.335583 -2.637396 -1.8920535 0.85615784 0.310342 -1.272488 2.9848874 2.168024 -1.2890749 -1.7913085 1.1062491 0.19113371 -0.8204301 -7.947834 -2.5844252 3.9627657 -2.096201 2.3002903 -1.1000693 0.91966856 4.5163193 -4.899675 -5.4786763 -3.2748263 -0.9375223 5.9842567 -2.7351859 3.0470364 -0.72932845 3.0775573 7.1456695 4.0363455 -0.80412155 -10.693132 -2.2202308 5.100088 -4.7795773 8.865121 3.9585397 -0.5854623 6.0487623 7.2920938 -0.94393426 -10.012288 3.6606843 10.977371 1.4019179 2.6261642 -2.62249 7.5169597 8.802298 -1.6973025 -3.2243419 -0.55134034 6.7345457 8.516498 -4.717293 -1.439479 5.6990805 -8.034657 1.0334803 5.395546 0.30283815 -17.315258 0.45953658 -1.2685711 -0.9580563 8.947642 1.3893062 1.5707409 -6.870475 -1.1440121 0.6418342 -8.331506 -4.088526 4.8562956 -6.572969 8.039331 3.5225596 -2.0569336 -2.513136 -1.2904565 1.4634254 6.557245 -5.547678 3.0696476 -3.7437732 5.9152417 1.7172359 -0.16364321 1.5217638 3.0340962 -1.9367284 -1.5301754 -1.115474 7.084572 -3.4019053 -3.0713074 2.678434 1.183976 -1.7651231 7.7335634 3.4819713 0.3746751 -2.9101908 -5.702396 1.391887 2.5998082 -2.4949439 -3.8170433 -2.5425231 -0.21547598 -7.579879 6.29957 3.2800505 1.1867821 3.1427162 0.1036849 -2.5847151 5.3036447 3.6147068 -0.105335 7.0823545 1.5172653 2.9742408 5.785204 1.3467 -1.2404307 5.152691 0.4762712 -1.3852296 -0.55449724 -7.821327 -4.7045507 0.14962368 -6.8848233 -2.954073 3.0883107 -4.9953685 1.3793505 -5.235588 -0.3055874 5.2492595 -0.40880102 0.09795883 -2.1903384 -1.8000383 1.8975126 -0.20910898 2.7528613 0.3657247 3.7659814 -5.894902 -3.0586283 -1.4597603 3.001431 -1.6503862 2.5832777 -0.005437471 -0.29737097 2.849549 4.9185944 3.2288527 4.0723867 2.8386683 -4.264342 0.49891064 2.955925 -8.0651245 1.681134 -2.2696452 -0.23852853 -3.5528743 -5.3687572 2.6522822 -5.5298257 1.2248054 1.961664 -0.24850425 1.6097623 -0.45697844 2.981365 0.2082994 0.8015236 4.190396 8.645751 -0.8495495 3.526362 0.16901556 0.096730456 -2.8736608 -4.6035485 -6.324274 -6.8432665 3.28823 4.983663 -5.028682 0.3196671 -0.5768447 5.2302604 -1.4058366 0.7604183 -1.638687 7.469666 -5.849873 0.62154156 -3.7173676 -1.0373785 1.9723395 2.8424177 2.6499374	CGP 78608 is a phosphonic acid in which the hydrogen attached to phosphorous is substituted by a 1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl group. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has a role as a NMDA receptor antagonist and an anticonvulsant. It is a quinoxaline derivative, an organobromine compound, a secondary amino compound and a member of phosphonic acids. It contains a CGP 78608(1+).
6440982	-0.9455201 8.5322075 1.4357508 -5.005715 1.9871914 -11.786911 -5.732693 5.8766427 4.812364 6.6538725 5.7363453 -9.899387 -3.2497425 9.488093 5.6420617 -3.3367589 3.4520574 -3.1293044 -18.429384 4.267867 -6.575528 -7.396192 -11.7977 -6.094607 -7.2701726 0.4224603 0.45507702 8.38671 0.0998888 -6.888895 2.9819667 1.2747979 3.3254914 3.2511444 11.559808 2.1255033 0.05270318 6.783818 3.9388163 -3.1553946 -4.4408293 -0.25615653 -2.0031946 -1.6364425 -5.4017034 0.118933514 2.3223135 3.0749028 0.40407544 10.056537 7.1420364 -2.7667427 7.049701 5.073228 7.2364326 -2.3661706 -1.4262537 -0.24690694 -3.5606246 -5.1201663 1.6692483 -4.813962 3.2739797 3.1005201 -5.391435 0.5731498 1.8259789 1.0996549 0.4809393 0.306139 0.6077181 1.6722465 -7.7916837 1.6988249 -2.5401132 1.2325287 -7.8369074 7.2473683 2.1689422 0.94671863 -4.045022 -4.0171885 0.4520367 5.1573815 1.812926 0.3889361 6.9127173 -0.009194255 6.5248814 -5.9072514 -1.791966 -2.6929283 3.2629292 -0.89434826 -0.28832215 -1.8271197 3.9458895 1.319657 -1.4479635 -1.0484848 1.9974394 0.10189629 -9.214159 -0.9206701 4.395626 0.56439143 1.9798057 1.7234755 2.3437726 6.9236836 -5.9882984 1.2720623 -2.6614492 -4.110714 8.883461 -6.397215 -1.8277972 4.244073 9.581636 9.600033 9.138986 -0.68814147 -10.020236 0.45141762 6.9702196 -10.392249 15.144429 6.222744 -4.223474 7.80454 2.7048767 1.999162 -10.355002 10.766208 15.780225 2.5028331 1.6699481 -2.736709 14.523813 11.295531 -2.6848993 -2.0901065 4.3724194 8.094355 11.692908 -10.332364 -5.851332 11.060684 -14.145738 1.6823905 6.8456693 0.16318038 -14.090338 3.095179 -0.8336816 0.16280867 11.3748045 8.796487 12.437326 -6.1624346 -7.6134615 -0.45083007 -9.469514 -5.678551 3.3935013 -5.915359 17.026287 5.6227655 -3.9880767 -1.1129054 2.17871 0.76470464 8.349354 -5.168601 0.8670381 -1.6893631 5.789049 2.864503 -0.066524535 0.77459383 -2.2333524 -0.6206493 -2.2667835 -2.150789 7.6854224 -2.2338994 -0.47593284 -2.5842276 -1.0550054 -3.2816546 9.410754 1.3567386 -0.19785385 -0.9210363 -2.5404253 3.1536655 -1.3016751 -3.1460526 1.5708349 0.17163473 3.3799896 -3.0252829 4.9338756 8.464368 0.8318998 1.3237144 1.2194581 -5.189614 5.3686004 5.1432185 0.78090775 4.468672 -0.15957293 3.1053739 0.49217278 6.768356 2.5792892 4.3080072 2.0344846 -3.4418252 0.3704842 -8.541811 -5.5516367 2.909504 -6.6113844 -3.0397418 -0.99201334 -2.5307531 3.8868952 -2.5405717 -2.868868 3.3385854 -0.34899288 -1.4736534 -0.6780696 1.670183 6.3391166 -0.6452301 -2.8889363 -4.1398764 -0.12184019 -4.6377153 -4.2751756 -2.2425191 4.332109 2.2084575 1.2550108 -3.368266 -2.8553553 -0.3284098 5.530275 4.020437 3.9345677 0.39534926 0.9661931 3.371144 0.7376957 -11.839819 -4.6745133 -2.7184777 -5.7440147 -6.231886 -1.0553777 4.2245092 -1.3926716 -0.13609733 3.1628084 4.065112 2.827504 0.303488 -0.23147698 2.7809842 3.9236906 1.7025528 12.744478 3.5335732 2.8484488 -2.578602 2.0118527 3.3007932 -1.7511477 -0.96313363 -0.79965365 -0.44115102 6.0129313 -6.8247757 -3.030012 -4.4595656 6.5430727 -0.83480895 5.0974264 0.86026525 9.211164 -2.1080518 1.6635041 -8.0843315 0.20174071 2.0202186 1.3824993 2.3080256	9-ribosyl-trans-zeatin is a 9-ribosylzeatin having trans-zeatin as the nucleobase. It has a role as a plant metabolite and a cytokinin. It is a nucleoside analogue and a 9-ribosylzeatin. It derives from an adenosine.
91847212	-7.8233433 24.201553 14.267709 -1.3311656 2.878259 -65.25394 7.2237644 -1.3227696 39.962532 13.690997 -2.1588182 -16.796513 -31.634684 22.51579 17.268667 -9.963174 17.186838 -27.830301 -78.27893 37.30297 -18.453476 -47.580105 -36.39012 -16.511675 -30.314861 7.7404566 7.9487724 19.617014 5.1909223 -18.720152 7.385493 -5.495891 10.279188 28.48495 55.912724 -0.7290397 -16.641493 33.37271 7.8287535 -0.15345618 -36.90387 12.476951 -6.757883 4.13186 -9.625238 0.8700175 -3.2402244 23.2694 -3.4597025 68.482475 23.090332 -10.22218 32.520954 4.4318647 49.651627 0.65912956 -12.936139 31.02393 -12.595155 -7.229746 13.707914 -24.283815 2.2733934 18.100708 -19.333672 -1.2915195 13.532041 13.266676 -3.04752 -25.475266 2.3271716 15.3930235 -31.100037 15.14814 1.0095662 -21.295988 -54.60585 37.564053 -4.1573553 7.4857206 -28.753702 -23.556461 -17.08501 8.804433 17.56175 -6.3378396 30.325792 9.349024 25.422009 -11.883494 -3.3220446 -1.5536138 -1.4511967 10.000748 -5.125538 -17.524406 27.96611 10.16491 0.21768259 -11.80693 31.064411 -2.0165954 -44.857685 -1.5136318 29.789177 14.343207 -2.4368522 5.3004766 6.2346745 15.2205105 -23.145178 20.993261 14.250536 -7.345993 47.923615 -30.967312 -15.131769 16.091265 34.08353 26.220518 31.544567 11.165404 -38.845493 -11.781204 20.70577 -64.41132 51.71667 25.718752 -40.34483 26.047874 -0.4957657 13.0171795 -38.62663 52.883053 69.732414 15.634856 17.979328 -11.075923 48.92752 44.30333 -27.863726 0.17853963 13.148902 13.857005 72.61593 -24.036674 -25.70759 52.66681 -41.271896 8.080377 30.258587 13.808691 -30.833986 12.128396 -0.72462296 20.643126 59.75068 33.269375 64.01953 -13.715369 -59.388397 3.222368 -28.137993 -1.7207297 19.725134 -8.484422 92.188995 24.139969 -34.41882 -0.28040957 25.829283 35.89625 27.140364 -9.192825 -10.417097 2.8154242 41.857777 39.97232 -9.681446 -5.6271753 -35.502937 8.110443 -32.01113 0.38456693 4.1125154 -12.3401165 11.367015 -27.68732 11.035386 -3.9147816 21.275959 17.372293 7.42878 22.581572 2.4762595 25.045536 5.1834054 3.1199992 6.6804047 7.764706 3.4691617 -4.862333 18.05201 43.682102 18.180933 -3.778957 -8.985399 1.9321462 -2.0361743 27.14261 6.873365 -8.682258 -25.938059 -13.618235 -17.578997 27.256165 -7.362768 0.96070665 16.43936 -21.068836 -8.114504 -4.2232614 -1.2731706 31.150751 -13.029474 -32.116512 -32.031788 9.5907 15.9725275 15.424796 0.7424415 8.317266 9.935506 5.513918 -8.102074 4.4408274 37.009544 -2.5841868 -45.40076 -20.071754 -11.153923 -5.6098795 -1.5963881 -7.51667 27.99527 8.514877 4.7456393 -23.835468 -8.223511 -6.3341713 10.667155 10.813189 -21.3262 17.973984 22.454247 28.193047 -0.48801792 -48.80226 -22.2131 12.196876 -23.93436 -21.394863 9.3489065 -3.7389884 7.055072 -14.664575 23.577967 17.635756 31.833364 -6.5789332 3.4050694 2.9628286 3.6054883 2.4959073 50.648388 47.191025 -4.5447955 -22.75991 24.110245 21.119623 3.1907156 -10.635017 6.355697 0.23666768 32.63209 -29.362396 -19.413218 -13.84588 39.752903 11.336273 15.11099 -18.616055 56.825184 -4.2377176 15.708745 -47.391678 -8.02909 -12.618889 27.270039 12.666286	Alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc is a high-mannose oligosaccharide that is beta-D-mannopyranose in which the hydrogens of hydroxy groups are replaced by a 3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl group at position 6, a alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl group at position 3, and a chitobiose group at position 1. It is an amino octasaccharide and a high-mannose oligosaccharide. It derives from an alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc.
9639	-3.4472818 4.4080763 -4.312216 5.5621586 3.44241 -0.8374065 -13.553434 -7.058628 -4.132415 9.924117 10.289093 0.6933841 -7.9189935 14.825901 -10.466094 5.9365373 17.23596 -9.991631 -13.79632 8.898197 -23.418713 1.4228815 9.638817 -5.183213 -13.066581 -1.8728484 5.17466 3.9949799 12.157835 3.0778315 -10.306755 10.948153 7.102211 12.600346 -3.9699826 0.6755907 24.69127 0.1651859 -6.1750813 -2.7351124 -7.090363 -5.5166087 -1.9344041 -3.9472885 -13.281426 -5.5132637 6.8500953 -7.879626 2.754802 -5.366025 6.72404 15.689795 9.746427 -6.462241 -1.0807695 13.24698 6.608084 -10.445918 -5.319743 -7.5568843 14.874086 0.5802144 4.5139403 -1.2483506 2.4605067 1.2249995 9.021127 2.0344982 10.592391 2.6701033 -7.7964773 9.196758 0.7418898 3.095283 -5.827534 -7.7279825 5.9149847 0.49076942 15.764181 -11.366904 16.096575 -1.5160766 -2.934114 -2.115334 10.033043 -9.9498205 6.015176 5.1122656 14.864952 4.685275 -16.144766 -20.44068 7.5474434 -0.20773491 -3.8348212 3.5462036 11.973929 -2.39529 -3.32239 10.240587 11.214275 0.41970843 9.627188 -2.2409945 -10.974602 12.122699 -1.649998 16.492363 3.2187023 9.182899 -11.779091 1.2076632 4.5807877 -5.3108683 -13.194719 -7.3950934 -19.02337 1.0737717 1.3582594 -2.366512 12.318697 -11.7889595 -9.8732 -6.6588554 -6.4053926 -6.992567 13.789441 12.289109 0.5479762 12.875269 5.9377856 -10.23913 -18.599598 11.172893 10.070333 10.311065 1.9864113 -6.5105953 0.2127107 -1.4469405 -0.49693108 8.228823 11.824108 18.897158 12.342283 -22.784231 -9.231273 10.785544 -8.522698 4.8133507 -5.648715 -15.5384445 1.8344591 15.282583 -4.0768847 -6.7966847 7.495549 13.632846 -0.009654048 0.059328265 5.102104 -1.3456854 -3.0790396 1.4322681 -14.56496 -3.4903817 14.964964 -6.48086 -4.710042 -5.7045074 -5.627285 0.6476225 16.749056 1.0531013 18.538677 -16.345575 18.380974 1.1845437 -1.5126439 9.115829 17.173964 6.8648176 0.4037451 -6.0728035 15.880227 2.9942493 -14.543931 1.7351687 13.02402 7.797888 22.452324 9.115919 2.0574515 -20.438631 3.0785208 -1.1686656 5.7095966 -4.6608925 -7.9856286 14.666012 5.464444 8.476766 1.5681667 2.19721 -2.6434677 4.16158 -10.949376 -8.866162 7.874383 3.9207962 -5.906194 5.56803 0.4522801 10.249263 13.600648 8.6213255 -8.004652 7.7997108 -16.7158 -1.7030364 9.682967 -7.376463 -7.1773753 -13.944703 -7.0634503 -7.6478024 -2.8587174 3.7159379 6.921179 0.6870076 11.202381 24.45238 5.4851747 -4.288825 1.7440772 9.783034 -6.3636055 9.781568 3.6473095 -6.510802 2.3401098 4.0870786 -2.4255254 18.074139 1.174671 1.4579226 10.860592 8.266532 -14.96839 -2.823041 3.0612957 16.670324 17.598324 0.3786847 -16.724754 4.8889437 3.351559 -11.783008 2.632595 -1.7261555 -5.962152 7.0940413 -3.0509715 -1.0110576 -6.074315 -10.214902 5.7353253 -3.0580666 3.388771 -1.3780107 5.894054 0.72864366 12.484486 1.8152984 25.558407 -5.8609624 -0.18085478 -0.34550187 -4.3395104 -6.6182356 -16.259916 6.2031393 -19.325829 5.522701 6.0586 -0.025940007 -11.314369 -18.042282 -5.4512434 10.301354 11.537693 8.710421 10.906133 -4.1455894 5.8542104 -16.905767 -1.1057217 22.953018 7.2758617 5.1441793	Perfluorohexane is a fluoroalkane that is hexane in which all of the hydrogens have been replaced by fluorines. It has a role as a radioopaque medium and a non-polar solvent. It is a fluorocarbon, a fluoroalkane and a volatile organic compound. It derives from a hydride of a hexane.
86289367	-5.1681333 5.3472505 -7.9825864 -7.2846985 0.77569276 -13.634247 -7.438319 7.766124 -1.0525851 4.7545643 11.6351 -11.246782 -0.059077054 8.349589 6.0475187 0.9391559 10.371909 0.6763803 -21.85115 10.19746 -8.155207 -17.146172 -6.2201815 -12.83178 1.2743021 -4.206493 1.7120585 16.489666 -1.1206775 -8.205611 4.384007 -9.514078 8.106081 10.734583 4.8306317 10.391578 1.678393 5.235243 -1.5228494 1.5132582 -10.293546 5.4963484 2.7424812 -5.3541393 -3.1716678 -7.1124244 14.340487 -4.4599123 -3.4213183 14.613311 15.402188 0.52689064 8.799507 10.42075 -1.1503949 0.4247352 -9.316318 -2.4109936 -6.7477565 -1.6122664 0.88154167 -5.7560515 -0.3054859 4.6632934 -4.694241 2.9633474 10.042888 5.9949245 -1.1532938 6.449387 1.173282 -0.18745616 -7.510385 0.91344374 -3.817656 -6.844143 -15.9947605 16.57266 15.202771 12.176689 -4.678965 -11.753575 0.6108664 4.390907 0.7024244 -7.4394927 1.0655489 -5.3033714 20.72448 -5.805689 -3.2202818 -7.5367556 -3.6720085 5.1157446 -8.2876425 4.35378 4.8397627 -1.6311581 -11.250419 -2.594533 3.474502 -11.045105 -19.597525 -9.158864 16.239676 0.58603 -4.888083 -7.9820347 2.0640616 2.8356156 -8.931111 -6.109216 -6.59456 0.37248474 16.208076 -8.083166 1.6133542 2.1344535 6.5259867 11.504076 4.9863586 -2.1961298 -11.099075 -5.7040815 17.822807 -14.6230345 14.8690405 14.398275 -5.9401135 5.567158 7.434093 5.169648 -19.732042 8.407503 18.271566 8.0321045 1.0499274 -10.724248 10.576124 13.399907 1.1332502 -5.9741893 -5.0833635 10.960878 15.667006 -12.067798 -2.7698832 8.063343 -14.435977 -4.0681453 13.216455 -5.5461287 -23.26825 5.6491537 -2.4229095 -0.8243877 16.748201 -0.55660194 1.3475614 -14.218397 -12.330891 -3.0901427 -9.370861 -4.279781 11.883919 -10.462815 27.91205 11.035364 -11.956127 -14.186931 -1.5452387 2.3560872 17.14149 -3.0872703 -0.15536678 -5.3231707 10.169051 7.4002066 -9.381076 3.9892144 6.99878 -3.8304791 -17.429314 -1.8272152 5.219459 -1.1951168 -6.0028286 3.413014 0.882792 3.4761157 11.936694 -2.4869294 2.9664793 1.0429397 -13.998802 -0.7000385 9.847295 -0.258345 -1.0711803 -1.410016 -4.8240204 -16.965794 3.9114068 15.1259165 -0.6675094 -0.6124488 5.281472 -3.6264317 9.642853 5.7682323 1.4659361 5.4648147 3.0720034 -1.924747 8.221028 4.630329 -5.9478974 -0.37398243 -3.5856154 -4.8963604 6.823375 -10.475525 -14.938995 0.36288118 -13.039159 -3.279893 9.591178 -1.0260711 -3.1043005 -6.854701 3.1268997 10.314467 1.4754783 1.5502748 -4.7204685 3.6638448 -5.9881415 1.3548793 -0.7762377 -4.799919 0.6308811 -11.542872 -10.919961 0.5264191 6.0338492 -6.6638474 7.330773 1.6058371 -9.446643 2.6848528 10.5808525 11.549959 3.4941518 4.3169937 -12.723862 0.9581788 8.594787 -13.501834 2.095828 -8.760573 -1.8484278 -11.857189 -7.8434634 3.6326468 -11.495383 -3.8846807 -1.9441049 7.3533196 7.923781 9.231253 7.744642 -5.5183473 4.8307633 16.739277 17.755167 -8.077866 4.9124727 7.0516453 -1.1417902 1.1504346 -19.958641 -11.211654 -6.834291 14.813824 11.368636 -11.958377 3.0524094 -2.703516 11.253338 -0.44832444 7.8755593 -4.9461355 15.686946 -4.738429 3.360302 -18.135494 5.7337627 -4.5879984 2.1255918 11.447067	Enterobactin(1-) is a phenolate anion that is the conjugate base of enterobactin, obtained by deprotonation of one of the phenolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a siderophore and a bacterial metabolite. It is a conjugate base of an enterobactin.
222	0.0888646 0.3027874 -0.22616628 0.26531723 0.07819478 -0.050574385 -0.19775258 -0.112925895 -0.13973568 -0.056334328 0.20159824 -0.45282003 -0.012395918 0.17363551 -0.089503564 0.09867298 -0.01859726 0.14346339 -0.2837089 0.15334144 -0.059338707 0.09045827 -0.24873161 0.07654993 -0.16575107 0.30410162 -0.3300396 0.005837566 0.08411869 -0.078311235 0.08833962 0.017035112 0.25272813 0.42532232 0.41492847 -0.24732754 -0.2375625 0.042104483 0.23786263 -0.13181898 -0.12943488 -0.17224844 -0.23739517 0.083957955 -0.29125655 0.11415395 -0.11029673 -0.0033723582 -0.36071745 -0.0055763503 -0.044814866 -0.19650134 -0.1477291 0.10335367 0.081296384 0.08408908 0.058215745 0.17593983 -0.16069189 -0.17773362 0.056994703 -0.018720316 0.30328876 0.40309086 -0.09333776 0.05539742 -0.04825681 0.32442862 -0.13819712 -0.022532294 0.005665084 -0.037271284 -0.3053585 -0.021775529 0.12411552 -0.014012292 0.12981845 0.04836431 0.17947465 0.1914537 -0.22803031 -0.077538095 -0.2287081 0.5275535 -0.11749068 -0.1605677 0.19846825 -0.0057475776 0.27359024 -0.06735964 0.028450103 -0.18328887 -0.13482061 -0.036646422 -0.31655562 0.099174075 0.22972876 -0.40543172 0.081999496 0.16542916 0.3725857 0.09324438 -0.25102207 0.06307479 0.086127914 0.011661915 0.24716853 0.15839103 -0.14918087 0.34390783 -0.101426706 0.21438345 0.060296495 -0.12729485 0.19989097 -0.0939035 -0.050742295 -0.054003827 0.2217753 0.20343947 -0.0795944 -0.042213738 -0.3270032 0.09762086 0.010029646 0.016879827 0.41355526 0.12702145 -0.107671864 0.24444449 -0.07929759 -0.15707664 -0.09169294 0.070248276 0.34919962 -0.27991363 0.16125968 0.032584306 0.08242577 -0.040858697 0.12483315 0.015885543 0.28991303 0.09106842 -0.19122425 0.101861075 -0.33146942 0.3950464 -0.14734446 -0.024499504 -0.13755137 0.12322941 0.10853741 0.008153491 -0.105562806 0.090488575 0.3308408 0.13683031 -0.03540785 0.012523661 0.11168784 -0.031583093 -0.301934 0.048564095 0.11309134 -0.19800591 0.26055732 0.08435495 0.18943436 -0.12699248 -0.11993818 -0.14267357 0.029701835 -0.13257778 0.11608157 0.04520106 0.090646036 -0.1784462 -0.17940949 -0.06784734 -0.21612725 -0.019838348 -0.00012530625 -0.2859479 0.36189935 0.16128023 0.042539235 -0.12108216 0.29558563 -0.09347136 0.4208097 0.19414073 -0.008432492 -0.10677903 -0.054103684 0.111258976 0.049282566 -0.13132615 0.110068135 -0.14281969 0.08190016 0.03981264 0.11040607 0.096896484 0.18472454 -0.08848039 0.092386015 -0.031078953 0.077246174 0.095696695 -0.21537684 0.3003053 0.2550044 0.0013048273 0.3253702 0.15786713 -0.06069164 -0.0015019103 -0.012363339 0.19179992 0.13178891 -0.34478354 0.06475982 0.0003334432 -0.28023615 -0.1667451 -0.17169045 -0.5368641 0.12915508 0.16480781 -0.2052195 0.14393245 -0.0514677 -0.06360751 0.30810326 0.4755048 0.088440225 0.0636922 0.010388955 -0.04382919 -0.0017317317 -0.21860385 -0.13392393 0.18948382 -0.30529103 -0.20097198 0.2291222 0.023140462 -0.051265236 0.0018770127 0.115800485 -0.05419217 0.07769371 0.42302072 0.05581399 0.19920743 0.11614612 -0.28802812 0.14291699 -0.20305046 -0.028775217 -0.03891019 -0.10532158 0.10437216 0.24162723 -0.12806003 0.28559935 0.0135128535 0.21888801 0.0015524421 -0.04527504 0.17838123 0.13683419 -0.0011040817 0.19715881 -0.020490289 0.041827172 0.16830271 -0.06656299 0.006870794 0.25969136 -0.3596726 -0.024760839 -0.061655574 0.008115969 0.050176058 -0.13893375 0.12122291 -0.32726508 -0.18036154 0.21954787 -0.13883531 0.016116448 -0.11721399 0.12804487 -0.09044096 0.004681077 0.07218224 0.10439577 -0.19086696	Ammonia is an azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms. It has a role as a nucleophilic reagent, a neurotoxin, a metabolite, an EC 3.5.1.4 (amidase) inhibitor, a refrigerant and a mouse metabolite. It is an azane, a mononuclear parent hydride and a gas molecular entity. It is a conjugate base of an ammonium. It is a conjugate acid of an azanide.
5283821	6.4228187 5.6569247 -1.6054156 -3.429768 -4.4412456 -7.688388 -4.2681093 0.38934827 2.0595276 9.296949 5.735648 -7.8496013 -2.1539958 9.504089 1.0971744 1.1794685 9.860154 -3.413255 -11.366679 6.9448028 -8.345325 -9.601378 -8.974363 -3.042824 -10.467501 3.6900947 2.6614344 16.25728 -0.9890236 -6.9848156 1.1532404 2.5060103 -1.366091 7.670364 12.701007 0.3463219 -2.5058231 5.59326 -5.4941616 1.5891781 -7.4126368 1.1327423 9.8727865 -0.15892923 -3.488491 -1.8035533 3.4217994 -0.5481094 -1.9547827 7.468159 5.3715243 -4.214864 6.466979 -1.2742558 4.084374 5.542859 0.857085 7.3543215 -1.292625 -0.6994042 6.555589 -8.942467 -1.7178671 12.155232 -4.9253616 -2.7654486 3.4757361 5.1984806 3.2756839 -5.6187296 -4.7814603 4.123322 -7.1442533 0.207023 4.0621405 -6.668285 -4.273882 8.947498 3.6936219 3.9453907 -4.5460725 -3.1158156 -1.613467 8.16602 3.2407365 -8.339479 5.7411 -3.2111254 12.495032 -5.3435884 4.6290984 -1.4699063 -2.402801 2.6032472 -2.864459 5.0586033 -0.5534862 0.4244532 -3.6081195 -2.8436394 2.3179636 -7.910122 -10.02843 -0.115051754 6.3188252 5.2843757 -9.547631 -6.3279357 -6.450583 9.124134 -9.4682 2.167333 5.8226438 -0.34359688 7.1429205 -7.0741696 -0.41087234 1.3652191 6.4007735 8.235393 4.3756175 3.275178 -5.5293455 -2.9543478 6.2263 -11.889983 10.763442 5.5466614 -7.031957 7.6487293 4.3744287 2.0168545 -10.882269 2.765928 8.849148 1.626106 6.723162 4.0262346 10.96404 7.689617 -7.433044 1.8951409 1.5598698 5.4335656 2.617119 -5.88593 -7.6668034 7.476986 -6.431591 1.4745115 -2.5100126 -1.5035443 -7.6495585 2.1831074 4.9306774 -2.1894598 8.914106 5.9508696 8.720839 -3.5602386 -10.467225 1.6753247 -7.482885 -4.7618103 -11.812144 -3.5906153 11.402533 3.4595697 -6.471292 -2.377031 -0.9551494 4.9260626 2.0167458 2.1712453 -3.3304045 -3.064419 3.3516688 11.123279 -3.720397 0.91662675 -2.5076823 5.69525 -7.9936438 1.3784589 6.456553 0.9906475 -0.28401673 -2.693263 3.7431152 4.3779593 8.458978 8.92625 5.3105493 -7.342989 2.2992206 4.152976 6.9950485 2.140587 3.6389253 4.0839176 3.528291 2.4068866 7.0648785 8.241781 5.179586 4.914516 3.3011405 -0.29614103 2.1949914 6.7849517 1.2894553 -1.8097258 -6.9535 -6.7762637 1.8966941 3.4726613 0.5558357 -5.045235 0.19928847 -0.6508496 3.9461865 -5.6314516 -4.865426 2.696585 -0.77528125 -7.306915 -6.436023 2.4224312 -1.3941134 6.7679477 0.18060702 -1.7394928 3.188704 0.15874887 2.0508559 3.7266455 6.5071974 0.88187045 -1.63351 -8.566283 -6.6190166 -1.20457 -3.7085645 2.921727 -3.7485023 -0.955336 -1.8322905 4.59174 -3.1676848 -5.8136964 5.5050836 0.7369718 -3.7722325 4.4071226 0.79424256 8.435006 6.653143 -5.554254 -0.8645334 3.1783998 -6.2071037 0.5503557 -4.3442073 0.54385805 -4.110696 -2.9284968 2.80714 -3.7469213 6.744001 -1.7924111 -3.1580212 -1.5389402 -2.9429247 4.908896 9.986461 0.6281427 -1.7542586 -3.8483021 -2.1597688 -6.708427 -8.031546 -3.604342 2.8374877 -0.08894031 1.5214248 -9.294658 -12.297018 -3.293665 11.231628 3.9220247 3.02869 -3.1714149 13.901866 -1.1925857 -4.389622 -13.142856 1.227544 -3.0288627 3.7177408 5.3379908	Murideoxycholic acid is a 3alpha-hydroxy steroid that is cholan-24-oic acid substituted by hydroxy groups at positions 3 and 6. It has a role as a mouse metabolite and a human metabolite. It is a 3alpha-hydroxy steroid and a 6beta-hydroxy steroid. It derives from a cholic acid. It is a conjugate acid of a murideoxycholate.
45266713	3.3930018 5.375967 1.7656915 -6.0056458 -0.8797289 -6.69837 -3.1640148 3.1777964 -6.398111 5.2637553 8.13651 -7.16667 2.4833465 0.91065264 0.160275 -4.1970806 1.5225945 4.258516 -8.974847 2.1034975 -4.7883844 -3.2175057 -1.237587 -10.347267 -3.6064224 7.0529165 2.5154462 10.946473 -5.3491774 -5.6058035 -1.8548843 -5.8452387 -1.9512318 5.637671 9.00089 6.000727 -2.1001039 9.795248 -1.619056 7.145563 -0.58345896 -8.230704 -0.19403821 -1.3037322 -8.659044 1.2946149 -1.3343779 1.4172432 -2.221985 3.9649754 6.8756986 3.7126129 5.9811025 5.713924 3.6320562 -4.7128754 0.5640342 -0.44569436 0.41028047 -3.4421518 -0.12949735 -9.018516 -0.40432382 10.069457 3.6914155 -0.34614748 0.96015275 -0.45817578 4.5032134 -6.5602465 3.1718826 -0.28800973 -5.360877 2.9029083 -2.2434146 1.4459355 -3.808029 6.069936 1.6511862 2.233692 -4.8862824 -2.3022027 1.005707 7.4626045 1.9672879 -1.2786309 -0.18456665 2.2660306 8.315085 -5.251288 1.8856426 4.366823 5.563532 -1.7058196 -1.3146861 -0.020150155 0.3618945 0.023626959 2.596696 3.7508898 4.2368097 2.1663027 -5.08151 -2.1485996 -7.24834 5.1449866 -0.8253801 0.08376853 3.9645042 8.284463 -6.0233626 1.916531 -9.50059 -2.6338692 0.051360097 1.1843162 -3.516642 3.6019802 5.587537 8.313304 12.425818 1.5246682 -1.6658909 0.024856512 5.3185115 -15.164342 7.311115 10.759911 -2.771327 6.6786795 9.477407 -6.6217794 -3.6001117 2.134562 6.203194 -3.6485922 2.9815753 1.5706784 11.843845 1.2972009 -4.5818033 0.91765654 2.7259986 5.7395544 8.863616 -12.728329 -3.5229979 7.9750104 -5.7310495 0.5606496 0.46937162 -0.7235353 -8.1738405 1.6301734 -2.9036865 2.5879955 2.4819229 8.584433 12.3984 -1.2320561 -10.042119 4.7260027 -2.3436499 -6.337881 6.522322 -0.41795626 3.729431 8.074588 -4.2587714 5.8444633 1.548031 7.839893 -1.7362583 2.322862 -1.5261251 0.63503945 12.084209 4.4135175 -7.567942 -8.754242 2.2927794 1.9903321 -5.448376 0.62389934 6.4705005 3.3146858 -4.168192 -0.48234522 5.0688033 7.7833667 3.511444 11.369116 -0.435749 -1.9478003 -0.46854183 4.4095526 4.354487 4.8743834 5.1484265 0.55602807 -3.7859771 0.58943945 3.2859774 2.2607925 3.560966 -5.1867957 0.7756492 -2.30951 2.3483815 -0.62044644 -3.6180093 0.6557833 4.1577573 -8.867627 2.2460558 -2.6691477 -3.2173116 -4.884906 6.192226 -3.0705636 -2.6446521 6.314787 -4.3507137 4.637875 -15.073829 2.1733844 -5.683442 0.5818998 -5.4620447 5.616907 3.0075707 1.708647 -2.8001626 -4.9659276 3.0551937 -0.5154059 10.1587 -2.5728369 -5.988851 -3.257707 -0.75546324 -1.695165 1.5897882 -2.9866803 1.9787188 3.2191765 -0.35690343 -1.1355071 -3.986333 7.467985 7.556623 1.1431639 -1.7607181 2.5204284 2.680743 -3.3640628 7.8719316 -3.4312253 -6.810808 -3.916643 3.9040902 -5.29092 -1.4482379 -3.2041802 4.1132293 2.1783075 4.34385 -4.068371 7.4749637 -3.3786337 -5.135431 -1.8547865 2.2351599 3.3672726 0.45065567 9.963367 -0.4682278 -0.36592075 5.054098 -4.6066294 -5.9915094 2.6740208 -3.5086486 -0.8162532 7.960694 4.9675913 0.7893435 -2.8605824 6.6148734 4.6248446 7.046867 2.7060301 5.4501705 -1.5967917 2.2360404 -4.074611 2.6929638 0.8306805 3.8401022 2.934542	8(R)-HPODE(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 8(R)-HPODE. The major species at pH 7.3. It is a monocarboxylic acid anion and a HPODE(1-). It is a conjugate base of an 8(R)-HPODE.
442415	-2.6852992 4.4349704 -3.3196282 -2.4841502 -0.7853642 -9.455557 -4.34814 0.83206594 0.4947151 2.008067 7.885018 -7.755493 0.8628099 11.236723 6.3902903 0.80044633 5.362148 -0.3823943 -13.643494 5.414358 -1.520206 -8.036252 -0.30565313 -4.9602757 -0.15889572 -1.4711938 0.6977985 10.697592 -1.0136724 -2.555454 1.8014202 -3.3048763 3.8915448 5.4428563 2.4538243 2.8689795 0.71579945 2.939845 0.62824434 -3.142101 -1.8391122 5.410003 0.073703945 -7.5644145 1.8076929 -6.2112136 6.889607 -4.3536277 2.42285 8.457834 6.8416033 -1.6463264 4.323704 3.8136563 0.94836164 2.3964558 -7.9820747 -3.4720392 -4.179929 -2.042169 -2.9304338 -1.8224915 -2.886283 4.1882687 -1.9669003 -1.6590358 3.8910868 2.1179743 -0.3695941 4.341219 2.770483 -0.1511471 -1.4996766 2.247326 -1.3719335 -4.8390326 -10.414781 11.219369 8.688982 7.585253 -0.8764406 -5.0043325 -0.3630649 -0.06746391 0.93340987 -2.661395 -0.6643894 -4.404955 11.544762 -4.0482507 -1.9303259 -4.915923 -0.36489874 1.5044127 0.26484823 2.160352 3.9996984 1.3177236 -3.932753 -2.1373758 1.8645128 -9.131744 -9.732503 -2.3765721 5.7710867 3.0413768 -1.6371667 -6.6842356 2.0766084 0.08923527 -4.7765374 -2.4518492 -3.6000533 -1.4105113 8.96757 -4.4731383 2.2156715 -0.66708225 2.6920242 6.6570954 3.6468759 0.6094985 -4.360572 -2.8367922 8.293271 -9.425739 7.1150975 6.0751038 -5.1810956 4.5409513 3.7417922 1.8303756 -10.39685 2.4822295 11.708677 6.262248 -0.27874553 -2.2490757 5.591768 8.930717 -3.1594994 -2.4639022 -3.2487009 4.826375 11.341058 -9.055282 -1.7504029 1.8189431 -8.553184 0.79480875 7.887236 -2.3198628 -16.236027 3.7909424 -2.5700917 2.406047 8.451675 1.2168189 1.0993992 -8.627681 -6.7228746 1.3515086 -1.7111834 -4.213088 7.5975475 -3.8576462 14.324697 7.7562933 -6.9161115 -5.996818 0.7685766 4.32391 7.1053834 -0.7119202 0.6616762 -2.6391044 4.883613 3.8336542 -4.3838325 3.3398037 3.378935 -1.0929043 -10.733421 -3.9499464 2.9301407 -3.1629143 -6.1917405 2.3368275 0.2768197 1.4249195 3.5226345 -0.042546608 1.8443089 0.9826888 -5.3423467 -0.69567937 6.0936875 -3.0589347 -1.0567797 0.26706266 1.5319308 -9.367379 2.7548828 5.9380984 1.4169235 -1.1411363 -0.44993347 -1.4623997 5.9697657 3.6681874 -1.0716056 4.2445946 -0.20642766 -3.8902206 2.6210306 3.1081376 -0.7959575 4.019342 0.20129672 -2.6986895 3.2738955 -8.184637 -6.239364 0.7536119 -7.059472 -2.9426522 4.883411 -1.5639356 1.3686386 -2.6360784 6.911024 9.353571 2.4552374 -1.8829815 -3.499468 1.0781429 -2.5207784 0.2517313 -1.8798493 -4.9688134 -0.630486 -4.70615 -5.127235 -0.41246963 2.3608644 -2.5811815 2.2369797 -0.40117773 -2.483626 -0.38614196 1.6120017 7.785058 1.5330253 2.1321878 -3.7091076 -0.2908385 2.0331132 -7.076195 0.4479869 -3.1430626 -1.5372046 -6.3329473 -4.519126 1.8564434 -7.7538657 0.72508097 -1.0393524 2.1400962 1.4085505 4.140845 3.6777341 -4.589122 0.46121645 10.726284 9.6613865 -2.557807 4.537441 4.7429843 3.5589068 -0.14032172 -12.7834015 -6.5826774 -6.6227465 8.034253 6.8698683 -7.0825267 3.2527537 -1.2715209 8.353423 1.8786494 1.388089 -0.26637766 10.063185 -1.9468195 1.8063923 -8.455724 3.1635451 -3.637353 2.7545302 6.2171392	6-methoxyaromadendrin 3-O-acetate is a trihydroxyflavanone that is aromadendrin 3-O-acetate substituted by a methoxy group at position 6. It is an acetate ester, a monomethoxyflavanone, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (+)-dihydrokaempferol.
138756158	4.4164553 21.024857 2.5573723 -0.18337706 7.58515 -27.008457 -4.127863 14.873573 16.757122 7.877018 10.686455 -17.067991 -7.9494243 21.239502 6.99228 -8.287914 4.2911963 -2.6871786 -34.810143 13.854469 -16.581312 -15.383306 -22.767485 -6.2491307 -16.523739 2.8601103 -4.853058 11.843934 -1.1318395 -15.106276 2.210653 0.25673905 5.879855 10.510078 23.977642 1.6183374 2.4984548 12.892065 3.0075333 -6.778983 -12.351978 5.581745 -5.855824 -7.6943026 -12.897052 2.862784 7.3623247 1.4204851 0.8467944 5.2971067 19.252514 -7.962292 11.139657 8.721982 15.524041 -7.9300537 -4.0651927 -5.148395 -14.906729 -9.623455 4.4990892 -6.619215 5.6123962 7.477038 -7.671084 1.0430595 3.0329144 4.769933 1.4381993 -0.9169644 1.5793656 3.5452883 -19.17659 1.8941787 -1.8488529 0.17219654 -20.73047 14.277023 5.6886377 7.915384 -3.7256453 -12.581065 -1.2502714 6.209111 -3.6759253 1.7503917 17.810713 6.7673564 11.414308 -11.005485 -5.9157834 -4.764281 5.028708 -2.6184947 -9.289966 1.2892116 13.965653 -1.7393028 3.2007413 -1.907434 8.4689245 2.941627 -17.740362 1.8266683 5.7828083 -1.9991319 10.092767 -2.1807334 4.656116 15.490448 -12.305895 -0.63126045 -4.7864017 -6.6080613 25.373737 -2.5540304 0.2238645 -0.87957025 19.70721 12.091145 20.121952 -3.7281358 -29.654324 1.1431357 13.7863 -23.203922 31.339956 13.413321 -3.5053382 18.532211 7.1631675 4.8947845 -20.977894 18.232882 34.2828 5.2686563 13.777699 -2.990422 22.376518 20.757801 1.0762218 -4.7525735 5.412013 12.169956 28.40927 -9.51282 -5.870947 28.302103 -22.108372 1.7689795 19.066166 3.9211123 -31.441154 -2.2207696 -3.6892738 4.7931204 22.49509 16.945095 19.691906 -10.938386 -9.821608 1.0592012 -24.784092 -5.4036837 9.16182 -16.61223 36.2247 9.454801 -12.387193 -2.5458848 9.645486 5.993267 17.231806 -10.3590355 1.2205092 -3.6343024 16.269482 5.222785 9.864837 4.2532687 -6.621273 0.5521267 -4.981191 -9.784124 11.633778 -8.24753 -0.11223996 -3.9842558 1.3208587 -8.1918745 20.582628 7.8502965 0.0523251 0.8506512 -8.569646 4.995375 -1.2181842 -7.8857346 -5.256824 -1.2494571 -0.5844263 -11.269834 10.6237755 17.246841 10.125049 8.437905 1.9392748 -8.6930685 13.020778 13.384452 3.0517592 4.651167 -3.038855 11.951811 -3.4689126 12.7374735 4.04171 10.747184 7.468976 -5.423942 -2.871826 -23.572805 -7.8197985 3.7724226 -10.895722 -15.343909 -5.3124337 -10.533387 6.9655 -6.722836 -2.4845188 11.446725 0.9599637 -0.64197725 -2.3989606 -0.7800457 15.886729 -4.575208 -4.350499 -5.360486 3.3903859 -12.623946 -8.304194 -4.671632 12.575011 -0.48549414 5.108627 -5.774332 -0.21715035 -3.9847586 9.20416 8.524413 7.0023303 3.7251914 3.6021376 14.641899 -2.1619668 -23.390644 -7.1981645 -4.882675 -5.960322 -6.6222205 -2.688683 2.6183085 2.7919595 -4.9743667 2.1938365 6.6564074 4.7962356 0.01813963 2.6685143 8.1377325 10.832652 -2.6584861 24.622307 8.852931 7.1654577 -11.836626 0.46260223 5.3091908 7.1224775 -11.417414 -8.191455 0.7926216 10.086106 -15.111778 -2.219342 -10.208842 5.523774 -5.4540024 8.64969 -2.7847178 17.677067 -8.955215 5.8810787 -14.06649 -8.863777 5.231961 4.0749846 6.927939	(N(7)-methyl 5'-triphospho-guanosine)-adenosine(2-) is a 7-methyl guanosine (m7G) linked via an inverted 5'-5' triphosphate bridge to an adenosine ribonucleotide; major species at pH 7.3.
53355578	7.6917453 6.4524655 0.59144926 -5.7437515 -7.1339364 -10.998883 -8.166105 -0.2780286 7.0760164 7.178008 8.241072 -3.46069 -2.409498 8.978957 1.5343674 0.21972145 12.340748 -2.5836716 -17.449684 6.4532065 -2.9952278 -14.954126 -12.020552 -1.7678204 -11.954377 -3.220937 0.4625108 17.742414 0.49266177 -8.117686 5.695981 -1.9243824 -2.855741 7.931663 17.06112 -3.7639132 -1.7137687 9.533894 -1.6889472 -4.119332 -8.191557 8.749847 10.001576 -5.1255765 -3.038107 -7.628794 0.89288056 1.2861843 -0.5515249 10.506816 11.233565 -8.760177 7.115021 -0.035226688 8.533754 5.3965135 -4.3720617 7.0616016 -4.4665494 -0.4482649 6.8115234 -8.642273 -2.206175 20.605825 -6.900572 -0.26321107 7.6310716 3.852143 7.0174236 -4.987486 -6.789375 4.9976506 -12.72833 2.5780559 1.584862 -2.4662247 -13.671754 15.402056 2.6292064 8.848951 -11.2067375 -1.1243594 -0.61708623 10.73155 1.6055167 -10.185168 5.9915633 -3.9564161 17.928364 -6.226093 1.1141138 -0.26044577 -4.352517 3.4832804 -7.476932 2.7495656 4.920511 2.4635513 -1.5267048 -6.4581733 5.244087 -9.180727 -9.894054 -1.8990798 8.240584 6.1062336 -5.822792 -13.297678 -5.6327567 11.883194 -6.6524496 1.2016344 2.557829 -0.77924347 13.929309 -8.024745 -2.298121 4.166124 10.547982 7.887073 2.5396156 3.1016204 -4.403168 -2.0653005 8.624878 -20.863998 18.269297 8.522024 -4.2316504 10.281662 3.207544 4.322658 -15.933814 13.242941 16.435408 4.443731 4.1797757 3.6857927 13.334685 12.657132 -3.1717427 -0.695003 -2.3385165 2.7407563 7.7260995 -11.568291 -7.579267 10.936518 -9.687699 -2.152453 -2.2163076 3.1971455 -9.501881 3.247419 4.953481 -0.29657215 9.952225 8.853236 14.252413 -7.1948457 -16.500208 0.5280633 -5.6315393 -7.5772934 -9.204361 -2.7635047 21.32896 11.515146 -16.201975 -1.7117083 5.273596 12.603213 1.1278101 5.7439103 -7.369627 -4.2384396 5.4353933 13.398912 -5.1435647 -1.6286396 -4.0892243 3.7368357 -12.455362 2.2192936 1.8810437 0.19787572 -4.6824656 0.163832 2.4088082 2.7263093 8.98988 7.6911116 2.9938982 -2.3784976 7.193103 -0.7469411 9.028872 1.232844 2.6303265 7.731111 -0.05672652 2.6712067 3.336953 14.114828 4.5303364 2.4437828 7.871011 1.9987059 3.5941334 8.816602 2.1957393 -7.3103285 -7.2472963 -9.356578 -1.3992411 8.392186 1.3619947 -4.046225 2.322172 3.510812 2.4187834 -4.6127024 -6.0305033 3.4653687 -4.337944 -7.000158 -8.042983 4.403572 2.4367213 7.2853394 4.9938374 2.3710644 1.9565015 -0.53458536 1.743902 6.0297556 6.5235896 1.2304937 -9.113375 -8.894418 -4.3482018 1.9597361 -6.2677298 2.6259222 -0.85598546 -4.0434566 -0.7294551 1.6582575 -7.2539277 -9.672356 4.572841 1.1105477 -3.666101 0.725518 1.7570859 8.57589 1.6109225 -8.484296 -0.20195374 4.0501037 -7.1526074 -0.53776336 -2.2660692 -1.2510035 -2.7604527 -3.7354302 -2.200435 -0.37014052 7.241956 -1.5412302 -0.49291527 -5.6503396 0.905765 6.514767 13.554079 1.1392963 -1.00956 -3.536773 -3.9215763 -0.57457846 -10.178976 -4.7145596 -1.3352417 5.606927 1.7506804 -8.759363 -8.818825 -6.930635 9.501013 3.8165367 7.7914195 -3.4733424 20.117563 -0.18201496 -3.244446 -20.809973 -0.1985451 -4.3408275 2.3152323 9.251574	Ajubractin D is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
24802	1.1215951 0.32995653 2.0434308 -1.7725203 -4.205189 -5.534322 1.5059493 2.7032404 -0.18330307 4.5767426 0.66767627 -1.1673602 0.3423861 -2.725262 -1.2745367 -2.2446365 3.2262578 -1.1859933 -3.1212482 2.0138624 -4.8003335 -4.0339622 -1.1480595 -5.67411 -2.2103019 1.527935 2.567 4.32735 -2.424579 -3.7306433 -3.873745 -2.4648662 1.7209171 4.2169704 1.1594673 2.9872944 1.3520298 4.438461 0.06639561 7.8276887 -3.3411949 -0.74764574 1.4089981 -0.06724705 -3.4738872 1.8227087 1.8636125 -0.6180014 -2.8554559 0.7016318 3.7985573 1.2286623 3.3171568 3.3281703 3.329356 2.8273065 1.8158245 -0.5469813 -0.53884137 -1.3494326 2.542996 -4.0269017 1.1866543 1.9929513 -1.1456312 0.674803 2.2225108 0.6991713 2.1401694 -1.0037814 2.3045278 2.7321608 -4.5198903 -0.053215817 -2.2271335 -1.4315306 -1.6892055 -0.6812503 0.7921295 0.539376 -1.3657739 -3.7978463 -0.5699197 0.64729804 2.4604144 -1.7142459 -0.781722 5.7945347 -0.19160348 1.2273734 -1.3761294 1.6356074 -0.25437906 2.3740475 -2.3148232 1.1317309 1.3766041 -0.8186704 -1.0940182 -0.06801107 2.3765569 0.08261204 -1.3761116 -2.104029 -3.0720155 -0.69095266 -2.1724951 0.8865634 1.5480517 3.197294 -1.555597 -0.20216414 -3.505172 -1.3019928 0.6218424 0.39879036 0.8816722 0.51092553 1.2626144 1.3089236 2.747384 -1.1088284 -2.526397 -3.022662 -1.2069713 -2.2291942 2.8480494 3.6496944 -0.6673603 2.807691 2.7856498 -1.1565322 -3.9683032 1.7527661 3.0667295 1.8040874 1.6512148 0.6072033 8.173341 0.00577271 -2.5061803 -0.36352617 0.41210517 4.7600803 4.943779 -6.292976 -1.4514896 3.3495932 -0.54337645 1.4657567 0.61990774 -2.4747076 -4.03538 -0.032184877 -0.55085444 1.9368435 3.576703 2.2998655 4.503047 0.6435448 -5.7698884 1.7931962 -1.7820362 -3.2658346 -1.3068823 -4.216916 6.115281 3.5653434 -3.587279 1.5493344 1.0691509 2.4484224 2.4710226 2.2881827 1.3542051 -1.7368973 5.751793 4.8657813 -1.0666513 -2.2472725 4.507728 -1.8466133 -3.4689417 1.565361 1.4326059 -0.0911777 -3.713619 2.3630846 0.748886 2.437018 5.860486 4.015981 1.9753886 -0.044237792 -2.0881274 3.5751984 4.035683 1.0488907 0.2811547 -1.3299094 -5.757407 -1.3846036 2.5338423 4.901921 -2.368588 -1.7335914 2.835843 1.0392323 2.2905204 2.87279 1.179112 0.768734 0.29636866 -0.7759986 3.8812444 -0.6397668 -5.4252987 -2.2675009 3.7080991 1.0385829 0.37575698 1.0094056 -3.3854358 3.5961015 -5.9082775 -2.4079418 0.028115034 3.7394736 -1.4880683 -0.6560486 2.3191514 2.4721243 -2.7120333 -0.5878973 0.609347 1.2172558 4.0971856 -1.4116099 -1.905122 -0.3086526 2.5672038 0.68733895 -2.2640977 -0.3990104 2.3234787 -2.424363 0.48779085 1.6003189 -3.1822267 -0.8891075 5.4678483 2.7691548 -1.3006183 2.0322146 -2.216764 0.13203603 3.3929486 -2.4888823 -0.36662114 -0.79798853 1.5548669 -2.2361524 0.85875905 -1.1338757 -0.38002086 0.3038549 1.4036705 -1.5356587 3.183013 -1.7266089 -1.365761 2.2522476 5.359124 5.073237 3.742907 0.12679684 -1.1582428 -1.5834777 -4.567162 -1.6233447 -3.977101 0.33157015 -2.448653 -3.379031 2.4160283 -2.904948 0.8325183 -1.6559365 2.565381 0.48395997 8.378744 -0.80847526 3.892252 -2.871158 -1.4745635 -5.0065045 -0.28728777 2.6235294 6.9841337 2.171243	2-(carboxymethyl)-2-hydroxysuccinate is a citrate(2-) that is the conjugate base of 3,4-dicarboxy-3-hydroxybutanoate. It is a conjugate base of a 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate and a 3,4-dicarboxy-3-hydroxybutanoate. It is a tautomer of a 3-carboxy-3-hydroxypentanedioate.
25164108	1.053704 5.1464157 -4.111595 -3.060749 1.8963509 -4.291431 -8.016134 3.3102903 -0.868593 3.2132542 7.663247 -10.864785 0.37413824 10.539519 5.0673423 -2.1602364 3.970206 -0.8765935 -11.955178 3.4071689 -3.398844 -3.606034 0.82929444 -3.5883055 1.0305173 1.8733326 -2.9929671 5.9547896 -2.2030315 -6.216571 0.9177305 -0.48650765 4.012485 6.5698066 0.48043913 4.414306 -0.79774123 3.3786507 2.1826048 -0.9061972 -1.5603501 3.620192 0.062435105 -5.6793594 0.15587516 0.6240001 8.387623 -4.553082 1.8489709 4.241741 3.658486 -2.3601868 2.4037127 3.204433 -1.2046062 -0.31886667 -3.7797065 -4.5880265 -4.6088257 -1.5376054 -1.3474731 -0.9802148 -0.104342654 -0.35891488 -3.6216846 -1.9109144 -0.34399572 5.067869 -2.7607353 3.1276283 2.9617167 0.49820983 -3.28945 -2.838438 -2.7514355 0.007625498 -4.816005 6.0434732 9.50445 7.775503 3.0203922 -3.49418 0.92606044 1.4956913 -1.8486514 0.681461 -0.68820274 -0.04716757 5.94513 -4.1891694 -4.187373 -5.4106965 -1.7463614 -0.21202208 1.2717369 2.7321177 1.8856822 0.54289466 -4.363611 1.4012879 -3.1168146 -7.844097 -4.732984 1.1429915 2.8117387 -1.0194036 2.354543 -5.3827014 3.1331584 0.5176546 -4.643941 -0.2668237 -2.8598704 -2.393026 9.652618 -2.6294394 4.102931 0.08202638 1.6138945 6.510055 4.7221622 -2.7741725 -6.234337 -2.759876 7.056411 -5.126438 7.6917925 4.3905993 -1.758633 2.104603 3.484337 1.6898651 -7.305823 -0.086082965 7.657849 3.2352686 -0.29726082 -2.335978 2.7288437 7.5210614 -2.5414932 -3.504265 -2.996718 2.7518842 8.184362 -3.6505213 -2.4945962 3.0319304 -6.972027 0.8804228 7.602697 -1.9314108 -13.214994 -0.1263719 -3.52863 0.92871475 4.171609 1.6348271 -0.83978605 -7.794754 1.2149292 -2.6646268 -5.83532 -2.7007148 7.47754 -4.769526 6.75042 4.928143 -0.40799412 -2.0296633 -0.7683681 -2.6561203 7.1556606 -1.363687 3.996395 -1.6396449 3.9988015 1.1791271 -0.3179646 1.6240673 5.206541 -1.0290809 -2.8900247 -4.844356 5.2839584 -0.11203359 -6.8979173 3.3600004 -0.25038916 1.2013226 8.934557 -1.6687392 -2.4182532 -0.82980597 -6.1924815 -2.8310568 -1.4958119 -3.0467267 -1.5352582 -3.723429 2.495053 -7.3721457 1.3335762 1.3759797 -1.2408059 2.3795533 -0.24773544 -3.9675932 7.5658016 3.4099064 -3.3197412 9.477607 2.1201522 6.244431 3.9766705 2.8990123 0.27184123 7.281651 -2.3993251 -3.6691914 2.333177 -11.981768 -7.9940906 -3.2649214 -7.27637 -0.9653018 7.226677 -6.428169 2.4707239 -5.8672495 3.6735375 12.68606 0.8458079 -4.160813 -3.363054 1.4911728 0.3587836 1.7568203 4.76257 -0.44478786 2.8689978 -7.4163938 -3.7872078 1.5142224 -2.0721772 -2.543915 4.805573 1.4975924 -2.9976454 2.1992455 0.89657027 5.763007 6.009019 0.27605927 -3.4947267 2.1872764 2.2099166 -3.4920783 1.7370174 -9.112422 0.83900076 -2.2768621 -4.8796873 6.6462083 -6.4214115 1.4505942 -2.4272947 0.48047468 -1.0507324 6.190759 2.1646626 -0.29047242 2.1767023 6.865713 9.508675 -6.1947737 6.120577 4.039697 0.9655775 -0.9774104 -3.8503773 -7.524308 -1.9496917 7.039438 3.7286484 -4.119387 3.96533 -0.49027288 2.4753659 -3.0671136 0.87943804 -0.16138996 4.9187922 -4.9459567 0.75277096 -5.6376004 -0.39719594 1.9526225 -2.508361 1.0525751	Acridine yellow is a hydrochloride and a member of aminoacridines. It has a role as a fluorochrome. It contains an acridine yellow cation.
5289587	-4.097719 4.8101525 0.25896874 8.651614e-05 1.9068203 -12.732887 -3.0804243 0.7319568 4.869108 0.06290786 0.91209424 -5.233386 -3.8086808 8.924152 5.309375 0.21298577 5.289583 -2.3890908 -18.072826 8.083459 -5.588066 -7.023389 -3.2281327 -5.845751 -3.8862424 0.18474746 -1.5586085 7.178704 0.67976534 -2.6714764 -0.46940643 -1.4402037 5.8562903 5.000136 8.538712 2.4747036 -1.3487847 5.022969 1.4784853 -0.9434411 -4.919505 -0.44721472 -2.5230305 -3.4602134 -0.42337096 -1.6064365 4.365077 0.38664412 0.47111115 10.688013 5.433014 -1.4229668 7.1355057 3.2000384 5.48265 -0.20070016 -5.0696807 0.098764464 -4.5730963 -1.85179 -0.8804558 -1.4005221 -0.39761704 1.783871 -3.0734322 0.7879557 0.2472866 2.1978374 -1.9038562 -1.0802045 1.2305616 4.031101 -3.1275508 1.4869462 -0.92567235 -3.4762924 -7.9969835 7.4557548 5.604411 5.4771357 -1.0187159 -4.4351745 -2.1040347 1.2926922 0.43242168 -1.7229725 5.0099173 0.19917502 6.7165475 -3.2966542 -0.3459325 -2.7985668 -0.8416875 0.57966363 0.10746148 -0.14957431 1.9939517 2.0120237 -3.3949575 -1.182703 3.5094986 -2.313912 -10.084287 -2.1376257 7.2381396 2.379139 1.6004397 -1.1712282 1.4059263 2.7008636 -3.8157513 -0.66467774 0.45592877 -2.3321023 10.877347 -6.8838477 0.47746152 2.282453 6.734969 6.589831 6.215325 -0.6520143 -9.726835 -2.309311 6.0339675 -11.469512 8.864456 5.095289 -6.454542 5.8369074 2.5016663 -0.53653187 -10.415775 7.9758043 14.767281 5.5688424 2.7647593 -6.114614 8.14223 10.931255 -5.93605 -1.1034842 1.9955815 4.2936287 14.904426 -5.7899446 -4.4166107 8.167685 -9.544818 2.099766 7.9147506 0.25479063 -13.087419 1.1497014 -0.72928876 2.8417377 11.729544 2.4702263 6.1917186 -5.3318405 -6.529969 1.4293385 -5.646144 -2.8999465 5.675387 -4.574128 16.29281 4.660268 -4.35453 -1.6445652 1.277445 4.484888 8.019718 -5.423061 2.4663317 -1.5810169 5.2724752 3.4178872 -2.9883595 0.33965164 -0.0293445 0.5244928 -5.779763 -2.4845736 4.7955794 -3.8903942 -2.8151433 -1.0824491 0.27817282 -0.6764308 8.372141 1.227081 0.7832341 2.7837613 -5.2009764 3.866108 2.897952 -2.691292 -0.54438573 -1.0351137 3.2563574 -7.2983313 6.2194147 5.173434 2.605446 0.042237878 -2.9758778 -0.9469609 2.5420601 5.215786 -3.2804973 5.0394197 -2.7606356 -1.3296361 2.771509 2.9433775 -2.0053804 1.5986185 0.33660167 -4.362143 1.4885176 -6.7071486 -2.1358967 2.9532123 -4.5758557 -5.225021 -0.65003955 -4.3220997 5.832486 -2.0925164 2.1940322 4.4056478 3.574258 1.5742264 -2.6286416 -0.8596596 4.900431 0.3689235 -5.316429 -0.62846315 -0.32381442 -6.843397 -2.393756 0.53116584 3.968576 -0.26171935 2.9919577 -1.5431285 -2.7230146 1.7073191 2.0929189 4.7310905 -0.23835286 1.6880856 -0.62979674 3.5608084 2.1696236 -11.906428 0.003576927 -1.3141265 -3.9854262 -2.9183042 -1.1138158 1.1464036 -4.953358 -2.246209 2.4940655 2.3339047 4.188788 1.1575668 3.3619053 -2.092621 0.3337238 8.385091 13.279123 3.440966 3.2752159 0.40307313 1.4275126 0.026627712 -4.19214 -7.425945 -5.23824 2.230212 5.405355 -7.079225 -0.779554 -3.1494987 8.084451 -0.10725672 1.8131449 -0.060137153 11.797154 -4.103214 4.529631 -5.9622736 0.7293566 -0.11132522 5.2070026 2.7470975	5-bromo-4-chloro-3-indolyl alpha-D-mannoside is an indolyl carbohydrate that is the alpha-D-mannoside of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively It has a role as a chromogenic compound. It is an organobromine compound, an organochlorine compound, an indolyl carbohydrate, a D-aldohexose derivative and an alpha-D-mannoside. It derives from an indoxyl.
92136207	-0.8067814 10.453182 6.341541 -4.055109 1.4473555 -20.537857 -1.0711933 1.3197091 8.166423 4.064135 2.8060162 -8.241565 -7.7376413 4.848597 2.998037 -3.446807 4.404929 -4.064723 -26.241068 9.82107 -7.411769 -13.958943 -8.018234 -9.950813 -9.824973 4.655177 1.5118864 8.332193 -1.2215726 -8.666482 2.0746188 -4.0145397 1.0831822 10.082693 18.670483 3.241176 -5.8188934 14.74287 1.7812163 3.134832 -11.996345 -1.1891181 -2.1250207 -1.4481798 -7.7723703 0.13446832 -1.3029741 7.589207 -1.1954147 21.81283 9.622144 -0.02786374 10.138557 1.9406152 15.1056 -2.058939 -1.4879463 6.6090426 -3.4418235 -3.0445101 1.6800839 -11.803879 2.0537891 10.801476 -2.745026 0.11457268 3.7516253 2.3765106 1.4695288 -7.082872 0.443743 5.235337 -9.665218 6.8656297 -0.94396925 -4.746326 -14.411243 13.671093 -1.4693252 3.5762763 -9.982412 -7.3965096 -3.9668822 5.1387978 5.636842 -1.2040157 10.511249 5.1128974 12.7096405 -6.902076 0.6678583 0.7693742 2.029254 1.5347685 -0.24332555 -3.9199576 9.025995 2.882337 2.6413364 -0.4453519 10.380772 1.4738368 -13.6580515 -1.4564899 3.1869757 5.4257793 0.89587927 2.1524267 2.43491 7.6365066 -7.5149918 5.5546055 0.02805186 -3.6189194 13.287775 -7.1669083 -6.0134735 5.7194705 11.877275 9.172893 13.667644 3.7797756 -13.790895 -4.1545067 6.0512733 -23.64937 16.950457 12.715434 -9.621766 10.460577 4.719855 0.96746534 -11.600923 14.922003 23.009975 3.6514301 6.433957 -0.31629062 19.36702 11.98231 -10.631775 0.7458925 3.0854316 4.9534516 25.050995 -13.477953 -9.033839 18.668167 -14.33583 3.8498597 10.604657 3.7763774 -11.853832 4.11119 -3.0130532 7.908898 18.320902 13.692624 23.981104 -5.3478146 -20.309036 1.7056514 -8.875621 -5.0128584 8.504632 -2.2281685 28.682217 9.538533 -10.37548 4.72937 9.858944 13.533564 5.8092895 -2.401027 -3.907033 1.1610632 18.00127 12.791806 -8.264576 -7.2153873 -8.33999 1.840629 -11.817438 1.5870382 5.031938 -1.2045388 2.74353 -6.0808024 4.434347 2.1887074 7.5934405 11.93143 1.2829754 5.03607 0.49360192 6.626888 2.9466803 4.750266 3.5892704 2.0807817 -2.79388 -1.3416239 6.8642964 13.485565 5.7750297 -3.9422774 -2.7123303 0.40195453 -0.7712251 8.630878 -0.20094207 -2.7214937 -5.114731 -7.532485 -5.1977353 7.681293 -5.1494346 -0.3112312 10.1543455 -7.5904756 -3.6840882 1.5048181 -2.8932774 11.284011 -11.92441 -7.029222 -11.15776 2.989345 1.0721723 5.253022 2.6098464 3.512344 -0.109692775 -2.090877 -0.8772793 1.3128703 16.947144 0.3838776 -14.545321 -5.0580673 -3.4549525 -3.5986934 0.6558078 -2.755574 10.421146 2.9052749 1.2233148 -7.2307696 -3.1847048 2.0785046 5.8101935 2.895362 -6.02692 4.3985186 8.258533 5.979689 3.3368719 -16.449467 -8.9317465 1.6228116 -5.1915927 -7.880555 3.254485 -2.2011852 5.598304 -4.155051 6.761891 0.9387361 10.75091 -3.607809 -1.9104518 0.043766946 1.4007708 1.5375297 15.191126 19.746103 -2.5483046 -8.9991 9.368246 3.7238073 -0.5121666 -3.5553734 -0.34128714 -1.4200115 13.176221 -4.977005 -3.9770656 -6.411865 13.072228 4.8789268 7.617505 -3.3374844 19.500845 -2.4581199 6.4870806 -16.343159 -0.25652337 -3.845947 8.683052 6.730848	3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-2-octoanoyl-sn-glycerol is a glycoglycerolipid that consists of 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol in which the glycerol portion is acylated at position 2 by an octanoyl group. It is a glycoglycerolipid and a disaccharide derivative.
132472316	4.7037053 14.778783 1.2963123 -13.177955 -3.7660487 -15.006538 -8.1055155 5.7288904 -16.15502 10.254578 18.108631 -13.129307 7.945259 0.88897836 2.0471206 -10.095996 6.863168 5.557925 -22.967613 10.087815 -7.435901 -9.832889 -4.350821 -16.043919 -9.519423 8.618583 10.455359 15.608461 -9.636053 -15.411672 -2.3706045 -8.50348 -3.4163365 12.69297 18.625694 14.1941595 -0.4057611 12.325305 2.428519 13.748702 -0.6697309 -8.161175 -1.749306 0.042892054 -17.249548 6.1558223 -0.17932837 3.5010161 -7.99871 7.080367 14.359235 9.690214 7.128435 11.265664 5.33771 -4.8603187 0.36875638 3.3138394 1.9644023 -9.186533 0.35063496 -13.353109 4.602641 16.631659 -3.4471579 4.827885 7.961614 2.550467 5.1129537 -10.3421955 10.631287 4.75341 -11.393566 0.45296103 -5.545702 2.81541 -10.033884 7.799608 4.1355977 8.960516 -10.828797 -2.805036 0.79258645 17.95407 6.643245 -5.5033145 -5.7761283 2.5750394 14.574773 -7.067775 2.6424577 3.436555 8.868778 3.4957795 -3.0366142 2.5487237 -0.9822457 -1.4253026 -5.2206054 4.296383 8.044074 2.7265222 -10.16053 -6.1894064 -7.3798456 3.5454063 -6.3936906 3.384563 3.0096557 10.747263 -9.234999 -4.7251062 -18.675865 -6.7176785 -2.5047736 -0.18771215 -8.705476 13.60337 7.602833 16.033503 15.577267 -1.2315289 1.7131431 1.1655641 13.01377 -23.787216 18.916452 21.074862 -8.4084215 11.753723 17.381014 -4.4343038 -9.128655 7.7465115 14.778367 -9.2559805 -0.4382652 -0.52323717 25.179031 5.0131392 -1.9537187 -1.1707083 7.9547057 12.273886 17.85602 -25.245996 -7.0324173 14.143303 -12.241384 -1.9074321 -0.36856872 -4.4756746 -16.001007 6.2359257 0.2772187 -1.0019678 4.233109 14.093805 20.701862 -6.2934217 -20.546728 9.656036 -1.9619443 -10.009512 11.699145 -5.8594093 12.895174 15.109411 -6.8190346 5.7106915 -4.6950374 13.100656 1.8035232 4.7364297 -2.543535 2.3952537 25.302425 10.265379 -12.950177 -13.199558 7.777947 -0.49077272 -13.392756 2.6054296 12.939505 7.5941787 -9.722956 -2.9558287 6.8338256 10.92352 10.58113 17.560068 4.751141 -9.376295 2.4023669 9.273419 12.122171 5.906535 9.570752 -0.48172814 -2.4327798 1.1515197 3.3167093 2.4432874 2.393444 -7.267018 5.156584 -5.76884 9.962461 -1.3988993 0.48737127 6.4210086 9.979532 -9.446005 10.444865 -1.7834989 -5.146513 -9.470208 11.057722 -3.4338293 -3.6847303 16.204872 -10.293434 7.864412 -24.357706 7.188679 -12.03007 2.3362541 -10.704591 10.475131 6.0366383 5.227669 -6.0038714 -9.210573 6.5336595 -0.3009038 11.182631 -5.5260634 -10.881904 -11.283842 -1.4112302 -1.6440406 0.3132625 -6.0164905 1.4842579 2.3284578 -4.8813305 -2.2293825 -10.080588 14.067517 17.568098 6.221171 -1.4706589 5.5478177 1.2162412 -7.5765443 19.383894 -3.7878134 -9.692346 -7.856098 7.984747 -13.489498 -6.655429 -5.037019 2.5429084 4.9374185 16.990635 0.013725549 16.118778 -6.9880824 -7.8180604 -1.1167719 4.105708 7.2726955 5.3432894 13.34565 -2.5575686 4.2234592 4.951956 -7.002279 -14.301219 10.572374 -2.6708224 5.6266313 14.390399 8.344975 0.85581225 -1.6471103 13.596144 7.209673 16.557259 -0.32507914 9.17969 -4.884188 1.2014623 -6.4091296 2.0066493 4.1073318 8.697137 4.4783964	16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid is a docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 16S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a docosanoid, an organic sulfide, a secondary alcohol, a tricarboxylic acid and a glutathione conjugate. It is a conjugate acid of a 16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(2-).
52952637	-0.086983465 14.24685 -0.14955063 -8.2258835 -10.5205145 -32.80203 -8.950261 4.698522 15.417124 7.400799 15.024165 -8.792799 -2.2290154 14.988899 10.707692 -8.646739 11.367138 -8.59316 -39.383053 12.578652 -3.153122 -22.940367 -11.890839 -13.114082 -12.78069 -11.15481 3.195105 26.732437 -2.4832358 -13.871706 3.5317996 -7.234562 2.0282226 11.752705 19.185223 3.7250042 -3.665084 19.520618 10.860018 -2.614318 -5.5550213 24.528519 -2.0217128 -17.284086 -1.4180065 -10.200028 5.1428137 3.2725558 5.4199123 26.143656 22.884283 -8.063765 11.807346 13.398594 18.450487 -2.062592 -9.024417 -2.7896988 -11.576299 -4.0127954 0.89112496 -6.4958973 -3.693263 16.021616 -15.988517 10.373671 13.574953 -4.304283 8.672924 3.1545208 4.7033625 8.291379 -20.14695 9.792612 -5.708675 -7.990252 -37.925446 23.178429 10.590488 16.796215 -17.339949 -11.952227 -4.436117 9.2853 9.05691 -9.114317 4.1082125 0.4215513 26.061913 -10.278075 -9.037467 -5.995399 -1.1330051 10.755683 -4.390903 -7.153427 22.495813 -1.8597274 -0.41034496 -9.810584 10.098924 -13.502842 -21.193058 -5.735537 1.8479618 7.145528 -3.5823538 -22.207556 3.5516417 13.287257 -8.268521 0.033712342 -10.952817 -2.0414188 23.607342 -9.562092 -0.5384546 13.16538 15.311297 17.614971 8.011939 2.1430407 -4.2149343 -9.390283 13.740254 -36.918114 30.475359 20.807127 -9.639318 17.864435 11.090295 5.198405 -30.190105 25.711615 34.36211 14.580663 0.39863908 -1.6117284 27.279274 28.609089 -11.498084 -7.4460597 -11.199027 11.786971 36.38034 -33.951283 -4.710706 17.157242 -17.92299 0.17946306 11.319621 2.0656679 -31.158592 6.238619 2.1889079 7.9559474 22.798536 14.875858 29.873137 -16.164515 -33.719715 4.553068 -10.1444435 -13.839965 11.527195 -8.95211 41.13641 25.264347 -30.660025 2.1970608 16.440037 25.767923 13.353774 9.070056 -4.86734 -5.959566 23.398603 26.390179 -12.30943 -7.6590605 0.082338005 1.6496671 -27.557856 -0.68991077 1.2898939 -3.4723732 -16.801579 5.3887405 0.7353036 0.007502347 16.53938 10.644854 10.6171465 5.4403734 3.3695326 -2.7120776 17.081636 1.9721352 -0.9889162 6.1714435 -8.7096405 -12.656138 5.72619 22.958714 3.00018 0.5172024 3.4872293 4.608491 9.034686 15.600878 -3.6286216 -4.8205166 -5.7500215 -10.465644 3.2122695 16.91744 -5.516602 -0.05872506 10.204628 1.6534975 -0.7666442 0.8169459 -18.176823 7.9705997 -14.319048 -3.045621 0.608472 8.849828 6.9652014 5.9814625 10.1399145 20.211248 1.2977879 -9.675939 -2.8839338 9.097261 11.762005 -3.770512 -20.504814 -10.007164 0.9205547 4.6282053 -1.8821359 -2.6129105 4.6025653 -6.800025 8.864209 -2.3549023 -10.79793 -3.1532216 4.2684484 9.960914 -2.176443 0.5020824 -4.760142 6.623343 -1.3277317 -16.762543 1.7066798 -3.0146582 -4.4761343 -13.652371 -3.130148 -3.8637016 -11.8329 1.3392538 -6.6492286 8.809316 9.829563 -1.6922404 4.6723137 -9.275038 5.971782 23.882692 23.845253 0.9174304 -2.747679 -5.5958543 8.634229 4.038323 -21.593784 -8.740027 -8.342458 10.300999 11.114406 -13.6422415 7.7949123 -8.833885 18.523233 5.300079 18.382004 -1.5386132 29.968098 -8.018804 7.5419636 -30.328506 -4.5260653 -6.2779546 8.253392 12.641447	Paeonoside decaacetate is a kaempferol O-glucoside that is the decaacetate ester derivative of paeonoside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester and a kaempferol O-glucoside. It derives from a kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside.
56665369	-2.9634142 2.8340962 -2.3751526 -2.4400065 -0.06701146 -6.824485 -6.2511587 2.8755293 -0.97251594 0.8728455 7.4123363 -8.777219 1.2255857 14.082204 6.987472 -1.575054 5.6856375 0.24357864 -12.437463 5.319646 -3.5950844 -4.446342 1.5749857 -5.808563 1.7302006 -0.89061993 -2.1260023 8.677328 -3.6421938 -2.706813 -0.12716752 -1.3104037 5.0134687 4.5975847 0.48883405 5.4850125 0.6644991 1.9130876 1.4121207 -1.9778737 -0.63860786 1.9970411 -0.73700356 -7.7389865 2.0402982 -3.2563188 9.317008 -4.6892033 2.6238127 6.9078374 6.7413206 -0.85847366 3.0191479 4.8682694 -1.4510764 1.462853 -5.6473308 -5.7557764 -3.9336376 -1.1075848 -2.9814522 -2.7618372 -2.6734707 1.6151597 -0.22960156 -0.89417106 0.62579465 2.900981 -0.9696426 3.9808142 3.536763 -1.1988735 -0.72082496 0.90558165 -2.7797275 -3.6913848 -6.9129972 10.906165 8.270028 7.7773356 0.594694 -5.0181932 1.2791092 0.1920064 0.6487452 -1.3451377 -0.5161977 -3.310972 9.877195 -4.397106 -2.5363061 -7.103639 0.43979847 -0.85322905 2.331845 1.61269 1.6231515 1.1410737 -4.434662 0.2758715 -1.654468 -7.838336 -7.0255113 -2.6554012 5.125054 2.1872072 0.3598301 -5.3916154 3.1972582 -1.1378603 -4.997744 -1.6711801 -3.4723468 -1.2530257 7.833014 -4.116049 1.9453074 -1.7747957 2.930608 6.4101486 4.1125064 0.50769466 -4.7156496 -3.1700351 8.066747 -7.306066 4.8980384 5.2044363 -4.461636 2.0260751 3.3974328 1.8615144 -7.9839463 0.48009682 10.052093 5.4703445 -2.450585 -3.2572198 3.319554 8.56717 -3.2109962 -2.9218621 -3.045325 5.458838 10.902758 -6.2550144 -0.92733735 0.98498666 -6.311977 0.26023817 8.796453 -3.8187387 -14.746793 3.006071 -4.261666 2.4808166 5.2852716 1.0813493 -0.09785761 -8.673335 -3.0235615 0.64665926 -1.993838 -3.8177733 10.236141 -3.247219 9.9927635 5.885843 -2.632731 -4.3497105 0.3430282 2.7464197 6.273659 -1.9694921 2.2284281 -1.8930026 4.897927 1.0065283 -4.2873874 2.589712 5.564783 -1.9457198 -7.9709206 -3.1122375 3.1624565 -1.8510772 -7.058871 3.9968047 0.54813164 2.0000408 5.377925 -1.6864907 0.27055138 -0.21405163 -6.7802806 -1.4669847 2.685856 -2.921392 -1.7210975 -2.1126227 1.1738087 -8.338737 1.7186484 3.0331967 -1.296694 0.3712481 -1.1758951 -2.2117844 5.9798636 2.5936563 -2.4902387 6.9712763 1.0177978 0.49682856 3.7271824 1.4630102 -0.891736 6.27873 -0.99489975 -3.9234278 1.7280564 -9.402244 -6.3118577 -2.6580164 -6.470995 -1.3837615 8.81097 -3.8492053 1.8863214 -5.941045 4.184832 10.495805 2.8608735 -3.0305064 -3.6862247 -0.47745574 -2.295598 1.3222591 0.2247164 -2.3371766 0.743809 -6.1531134 -5.407843 -0.40782225 1.1501062 -2.1657875 4.7933717 -0.37642276 -3.6938925 1.8091451 0.67474407 5.872365 5.1078167 -0.15625568 -4.315807 -0.80066025 3.437562 -5.3698764 1.0218371 -7.602247 -0.29162714 -4.5927606 -5.6922765 5.507075 -8.188563 0.10355501 -2.0175548 0.5039848 0.16717753 5.934734 4.2683854 -3.477131 0.22603412 10.119254 9.614136 -3.36209 5.002458 5.9810157 2.7464085 -1.152527 -9.496093 -7.2914667 -6.147601 7.629335 5.6466217 -4.4138117 3.7744699 0.20012625 7.5349336 1.114475 0.62581295 1.1621482 7.5852304 -3.4457803 2.530087 -3.9303806 1.5783951 -1.8739657 1.2319803 4.400624	6-desmethylsideroxylin is a monomethoxyflavone that is sideroxylin in which the methyl group at position 6 has been replaced by a hydrogen. It has been isolated from Hydrastis canadensis and Dracaena cochinchinensis. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a sideroxylin.
5284553	5.8118863 11.916734 4.0180006 -4.6059327 -1.628843 -10.025394 -4.992348 3.7580936 2.0647156 3.321902 13.537262 -4.9270945 0.73784226 -0.67721105 0.19643994 -1.6984615 -5.984818 -1.5697451 -8.695018 5.31835 -8.967603 -7.198247 -2.7833238 -4.2381797 -10.061296 -0.9938276 -1.400471 4.570867 -2.385134 -4.555205 -3.6467447 -5.216899 -1.0991851 3.4030516 3.7149026 5.651811 -3.4824846 8.679135 0.60241306 2.5729282 -5.6628084 -4.2950454 -2.8854094 -0.23036896 -0.8877332 4.2456427 5.9904604 -2.7486205 -7.1216307 -0.32118767 11.103264 -2.4648833 2.773114 5.7403045 5.574504 -2.151269 4.173051 1.814331 -8.056306 -0.18935555 4.5024157 -2.0679011 1.0683674 1.1447744 2.0283184 3.4498146 9.102545 2.2660472 3.6432498 -1.6692152 0.8600681 -4.3919487 1.4251473 3.8838758 -2.9656162 -5.092221 -2.5330486 4.377659 8.932465 -1.1523744 -4.94851 -9.460073 -4.3302193 0.8400717 4.2761264 -7.7721868 -1.9726304 6.2841825 6.030078 3.859879 -0.60445476 -0.6776154 0.48727122 1.0236207 -4.6668777 4.199791 8.680874 -7.142374 0.17028975 1.758876 2.502095 4.6961555 -1.1891539 -3.2250936 -7.7474117 -1.6757281 0.08909868 -5.190447 5.8550544 1.4125733 -10.554854 -1.8289299 -1.2352324 3.2446694 1.8013949 2.063124 -13.435316 -2.7108443 3.7236428 1.7330946 8.3793 -0.044207677 -8.462258 -11.117267 5.9662333 -6.5396094 6.7376285 8.685011 -2.8401525 0.69514406 -4.775489 -8.651287 -4.5736065 5.3454533 -1.0218198 3.495356 5.4411483 -8.511278 9.50587 -0.6954955 5.273666 -1.4111016 -1.811586 4.802743 12.562392 -4.266164 0.8491304 14.688847 2.1956213 -1.444864 2.0131752 -0.4627484 -1.6270983 -5.712261 3.5720143 5.5912232 5.0567355 4.881285 2.1049707 3.9088402 -7.6262846 0.9622277 -7.429308 1.3915277 2.600202 -4.503978 8.8260355 6.1086645 -10.378532 -2.9441872 8.0648 6.611856 2.9094827 -7.26337 5.2628427 0.013049919 17.527657 7.290365 -3.7758682 -1.1371195 -1.8961692 1.015881 -6.914817 -0.6575316 -1.5187602 5.9269176 -3.476891 4.36249 4.263002 1.2718656 3.1754136 10.355559 -0.8104726 -2.3128846 -9.322267 0.29743844 3.5615675 -0.08291839 -1.9321276 -0.6685499 -9.9509325 -1.4202569 6.7064195 7.2770405 3.1742504 -2.7650237 1.7567728 -1.9691634 1.486484 7.0377216 -5.0696383 0.13810869 -3.3587012 3.747363 -0.45192972 -4.1084394 -1.1379292 -0.8380648 2.4599423 1.0280688 1.6876736 -0.6059865 -3.160856 -0.09436154 -3.7193694 -4.820846 10.271192 -4.690872 1.1533504 -3.5659018 1.2085344 8.75549 1.9163218 1.7949193 4.8018713 -0.41271287 -2.1912057 3.2567854 -0.9508741 0.5268719 5.07167 -4.291484 -2.2234914 0.43338072 5.267516 -0.689144 6.4447513 -0.3430529 -6.062838 5.0290837 -1.4714754 7.6602883 8.8139105 -3.895081 -6.5592804 -4.43381 3.774791 -8.926526 1.1188674 -5.4154987 5.8126493 -1.7408196 4.6439543 0.8220625 1.03007 -4.1781273 -1.0902691 2.8532846 6.6533346 1.17613 3.228258 2.8922505 6.372789 5.5317154 14.062395 0.88610053 8.052624 -4.7307796 5.4729834 -0.20464957 -4.384207 -3.1540604 -6.684041 2.300308 10.483855 -1.7768886 -0.6121262 -1.6133692 1.2867247 1.6331236 12.714582 2.5224278 5.944161 -8.369878 10.496682 -1.3731229 -4.181495 -1.7473421 4.426018 1.7096454	Erythrityl tetranitrate is erythritol in which each of the hydroxy groups has been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to nitroglycerin. It is usually used diluted with lactose or other suitable inert excipients, in order to minimise the risk of explosion; undiluted erythrityl tetranitrate can be exploded by percussion or excessive heat. It has a role as a vasodilator agent and an explosive. It derives from an erythritol.
70698336	0.90119183 5.2251906 -0.091734305 -1.0187831 -1.4800029 -6.491102 0.51370305 2.9852588 0.6866081 2.4449549 3.1251054 -2.7987058 0.10625839 -0.22210428 -0.6464158 -1.2868823 1.1779633 -0.14834735 -7.21026 3.5847774 -3.5659928 -5.0124555 -3.4809568 -2.7819567 -4.006826 0.43836907 1.5384576 3.3327777 -2.1105902 -2.7940354 -0.63064605 -1.1148052 0.26387766 2.8305206 3.6041 2.8684478 0.5382352 3.092756 -0.35601515 1.6487471 -1.7104262 1.9354157 -1.7038283 -2.3841958 -4.2923713 1.0649391 1.246395 0.4430476 -1.2850841 1.7530708 4.7587013 0.38038433 1.7850621 2.760773 4.195362 -0.42322677 0.16104466 -0.12531468 -1.8104389 -2.71978 0.45704988 -2.954052 3.7470992 5.029195 -2.5732505 1.8363981 2.284682 -0.31788403 2.2619617 1.4927914 1.0573218 3.6062636 -5.4379554 1.559403 -0.57049716 -0.041760653 -4.4051237 1.1279224 1.2350731 2.5678487 -1.9975451 -2.4366019 -0.91116256 1.12044 0.6282979 -2.1152768 3.1307337 1.8060658 4.154892 -0.5966898 -1.0751687 -0.5456425 0.88902605 1.4683883 -1.5173681 1.76041 4.2724967 -1.5587797 0.48840415 -0.5366329 3.9132705 1.6487122 -3.6477726 -2.956864 -1.3892621 -1.9766141 -1.4598609 0.37471607 1.0870583 3.0492566 -2.2677114 -2.4767966 -2.9598644 0.70746416 2.5501246 -0.7561785 -0.6914981 1.2789067 1.977388 2.353136 2.4428558 1.00558 -5.6453476 -0.3118809 1.2041436 -3.3544915 5.6508613 5.3105907 -0.66792774 3.1079986 3.5908344 1.7894309 -5.2170033 4.0818276 6.173654 -0.4720381 2.067376 0.29254597 7.7423778 2.5805728 -0.8989018 -0.79092264 -1.3447125 3.5202873 6.434048 -7.0768666 -0.95569503 4.7935057 -3.206144 1.5532584 2.382117 0.5615064 -5.974547 0.18005133 0.78458583 1.8011246 5.435106 4.4589047 5.251326 -2.1243243 -4.9741197 1.0462548 -3.4855886 -2.2295365 1.1697079 -2.427171 6.8744183 1.6432314 -4.619042 0.061641797 1.6201484 5.279837 2.8282557 -0.6763011 -1.4901968 -1.4254527 7.287365 4.7283373 -0.5216648 -3.289404 -0.10721362 -0.7903952 -4.044024 1.2091631 2.9080143 0.8204497 -0.30987334 0.010472752 1.1867334 0.36869243 3.067857 4.732835 2.5296233 -2.2265658 -0.3522883 1.8620486 3.306908 0.90392625 -1.9055343 -0.8233418 -3.9190505 -1.038941 3.331951 3.2356517 1.0774313 0.55442333 0.46418685 1.4346789 2.7749667 3.7907221 2.0915864 -0.717385 -0.45876107 -0.5774182 0.6513017 1.5016779 -2.673641 1.2231746 4.8845515 -0.20668256 -2.166279 1.3567175 -1.6767462 2.804975 -4.0514407 -1.0569898 -1.9160371 2.47993 -2.3618977 1.6150769 1.1894615 2.8891985 -2.776102 -0.26613718 0.37697822 -0.61074424 2.5370884 -1.6054206 -2.9116173 -1.889523 0.80509335 1.3102269 0.6333025 -1.4960926 3.4718552 -1.2989177 -1.9317391 -0.40519136 -0.38280195 0.4840113 2.5156753 0.8942318 -0.16823405 1.1641424 -0.6214972 0.28266108 0.6748656 -3.8126502 0.046636865 1.0103264 -0.13124648 -2.7540352 -0.23618922 -1.236151 1.3953626 -0.12895437 2.132181 -0.31645766 2.0217927 -3.5761926 0.24288599 0.98135024 1.2034832 -1.5256642 4.0428476 3.3060534 -1.8433298 -3.853634 0.18022096 0.8303962 -0.09023881 -0.64772445 -1.9334525 -0.15237062 2.7708902 -2.9414043 0.8320695 0.13212238 2.2490737 -0.16859983 3.698659 -2.550183 2.9293835 -3.1058757 -0.31732613 -3.3532264 -1.6957642 0.708792 3.593338 2.4086401	(2S)-2-hydroxy-3,4-diketopentyl phosphate is a monoalkyl phosphate that is pentane substituted at positions 3 and 4 by oxo groups, at position 2 by a hydroxy group and at position 1 by a phosphooxy group (the S-enantiomer). It is a monoalkyl phosphate, an alpha-diketone, a secondary alcohol and a secondary alpha-hydroxy ketone. It is a conjugate acid of a (2S)-2-hydroxy-3,4-diketopentyl phosphate(2-).
91845818	-0.5412666 5.401013 2.1760378 -0.27351105 -0.428091 -14.263747 0.5404359 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335048 -7.376264 6.8167863 3.4703386 0.11451566 4.8330536 -5.8650856 -17.758333 8.219983 -4.079647 -10.964178 -8.237728 -3.4654129 -7.3755827 1.7988268 1.0241811 5.2671566 1.9246157 -3.0225885 2.7396226 -0.99299157 3.0363228 6.694302 13.325782 -0.7765759 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952364 2.3502762 -0.67497087 1.5146809 -1.5699369 0.10014409 0.39666212 4.5018044 -1.9016188 15.414293 5.0712247 -2.9604726 7.0861135 0.22778574 10.022839 1.1750826 -3.0089846 7.777829 -2.6367712 -1.1115576 3.4116182 -6.357154 0.16432613 4.996045 -3.8729384 -1.7793304 2.9170115 3.8652372 -1.1532451 -6.9385023 0.2761819 3.2820728 -5.74551 3.303668 1.6769509 -5.1550107 -11.5618305 9.177495 0.14846963 0.98677653 -5.8509264 -5.845757 -3.2314641 1.7705346 2.8349094 -1.703927 6.72294 1.0605913 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.79756767 1.1505305 -1.8160192 -3.201917 5.727886 1.83897 -0.18520994 -3.3552313 6.6668367 -1.0396099 -9.955624 -0.8123578 9.087671 3.437172 -0.9154456 1.8997759 1.2058558 2.5961125 -5.328588 4.320577 4.4402523 -1.588664 12.001199 -7.656433 -3.7024076 3.8020866 8.330018 5.4156423 6.8072605 2.124624 -8.801074 -3.5976233 4.2130747 -14.001405 10.092952 6.27787 -10.238258 5.2891355 -1.4398397 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946516 10.015042 -5.3307385 0.603624 3.3390121 2.5110633 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.264697 2.156281 -0.113364644 4.6722903 13.991565 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.616837 -0.45595405 3.0260868 -1.6807263 20.497828 5.0868115 -7.1629133 -1.3658766 5.8895893 8.266325 5.8334947 -2.1897256 -2.2215672 1.3541539 8.050971 7.976346 -2.394207 0.445884 -8.412935 1.2269809 -8.281725 -0.0415096 0.973337 -2.6934457 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.9580412 4.874256 0.2977135 6.3661575 1.5044874 1.233397 1.5821553 1.1576041 1.4895543 0.009337017 4.2301254 9.445969 4.5205555 -0.32026294 -1.6298763 0.15865262 0.031869125 6.067811 2.2066548 -1.6321406 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.28914225 0.018240072 2.7114751 -5.6156077 -1.0715353 -2.6662428 -0.511101 7.2859707 -2.2033134 -7.7584596 -6.551376 1.8627273 3.6862774 1.2904809 1.3951467 1.310062 2.6919453 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.4018717 -3.6738205 -2.2958236 -1.8177826 0.2472216 6.9155107 2.0941486 1.0049824 -4.1320863 -1.8529093 -2.3237858 2.428402 2.3124208 -5.580207 4.7987785 5.146044 6.4511976 0.41060445 -11.20477 -4.998458 3.5316172 -6.3629084 -4.0652924 2.0251515 0.021512847 0.7446603 -3.2730854 5.152135 2.7190125 6.547726 0.13080625 0.9979304 0.5940475 -0.19151601 0.29277378 11.654606 10.529102 0.02047409 -5.2062483 3.9324453 4.8011913 1.0244032 -3.1845365 1.3031197 0.34256095 6.616689 -7.392769 -5.4024096 -4.20241 8.56161 2.997042 1.861571 -4.7428527 13.633677 -0.8220173 2.6260965 -11.273514 -0.8736186 -3.797534 5.5342727 2.739456	Beta-D-Glcp-(1->3)-beta-D-Arap is a disaccharide consisting of beta-D-glucopyranose and beta-D-arabinopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a beta-D-arabinopyranose.
56684113	-2.9312892 3.3485312 -2.8913407 -2.3074307 -3.4057794 -4.8544855 -3.9154065 0.028541565 1.9241703 0.36460632 7.5673113 -8.257524 1.3645666 13.5908375 5.738733 -1.6879022 6.4195614 1.3160186 -12.743504 4.764387 -0.8299645 -7.5063415 -0.2554091 -2.8719847 -1.3680929 -1.7377489 -1.6181893 9.77442 -1.9041446 -4.0620327 0.9157201 -1.6330092 2.4803014 5.7180915 2.5808883 5.0092187 -0.45975813 1.6602569 1.3078142 -3.1851938 -0.038105786 2.1908176 0.8535786 -9.080799 2.2016711 -5.540194 5.4544754 -4.7078958 2.6885128 4.8940716 6.692373 -1.916505 3.2754965 4.6273284 -1.3733153 4.351252 -4.9105496 -3.332506 -1.9104521 -2.1948388 -2.0045638 -2.4395552 -4.9808183 4.0292234 -0.9919029 -2.31235 3.6250749 3.9492044 -1.8637125 5.617656 2.114277 -1.1938279 -2.057827 0.4023912 -0.87540245 -4.0901356 -6.7376995 11.473594 7.576159 10.424381 -0.60974085 -3.5548563 0.6431328 2.7615469 1.2751709 -1.7642001 -1.0594366 -5.3310256 10.853945 -4.424901 -1.835407 -3.8881917 -0.08036707 -0.6299743 1.6036488 3.595911 3.7704055 1.9277487 -2.6358886 -0.5597447 -0.03423208 -8.698809 -7.6157107 -1.663384 4.73507 2.6862144 -0.13841553 -6.3182898 0.40422547 1.2582651 -4.6101747 -2.4468038 -3.2500668 -1.9260513 6.27908 -0.50106984 0.69792736 -2.9764254 3.0505095 5.603911 3.8457763 -0.25079775 -4.3590035 -1.0590463 7.0534997 -8.097382 7.1307893 2.6253572 -3.7586455 3.6305954 3.2427545 0.053087488 -7.7782574 -0.29913226 10.962412 5.7478127 -0.19303529 0.3680957 4.5513606 9.284411 -4.7956777 -1.1989013 -5.1748543 2.3764725 7.631479 -6.7598205 -4.8373256 0.28305602 -4.7459965 -0.23604347 6.2973886 -3.1507638 -14.585236 3.88613 -1.2774438 1.8128448 5.918208 1.3663942 -0.9340549 -6.81972 -2.112979 2.559722 -2.0263507 -2.425425 5.9754157 -2.8368263 10.6974325 5.4912777 -4.2808666 -5.0501795 0.7978024 3.3773556 4.3145466 -2.4744973 -0.20057254 -2.4167218 2.9789348 2.0705056 -2.17072 3.904503 1.7909316 -0.5402802 -7.938525 -4.6839137 1.8025951 -2.5637975 -8.591391 6.951397 0.7347692 0.77151525 2.110323 1.0611624 2.109124 -0.95365155 -3.2076616 -2.4899142 5.1905384 -3.7970452 0.39232966 -0.5370265 1.4569752 -6.7800145 1.8166717 4.5332747 -0.3375391 1.8623463 -0.62795657 -3.7024944 4.7116237 1.749774 -0.88667715 7.0844903 0.61683214 -1.8796229 3.436753 0.04429338 -0.99282956 4.922176 0.41584134 -0.22040121 3.45458 -8.545854 -3.0121098 0.5142678 -5.3029523 -2.8801835 6.837229 -2.9606946 2.7630377 -4.5870376 4.4224353 9.220006 4.1019974 -5.213599 -0.89820683 -0.04074376 -1.355622 -0.4814907 -0.3175048 -4.951933 -1.8867626 -4.990781 -5.8738503 0.024873346 0.22375304 -3.5441906 3.8069289 -1.0721279 -2.492467 -2.4220872 1.4067324 5.089716 3.329109 -0.24158335 -1.7930093 -0.036746293 2.4211316 -3.7755444 2.054308 -4.23205 -1.68865 -6.436649 -5.5509157 3.451901 -4.8027782 -0.30942646 1.4561863 1.5530729 0.35528043 2.4834929 3.0781436 -3.7055023 -0.40961093 11.0649605 8.107367 -2.216283 4.6652455 6.009449 2.8908312 -3.0723429 -11.586201 -6.3408217 -6.380458 7.532267 7.488524 -4.7522383 0.104985 1.150686 7.6924744 1.1949105 0.76819134 1.4946094 9.1167965 -1.6364856 1.4816562 -6.5644717 3.8837671 -1.8401673 1.5942365 7.4583955	Botrallin is an organic heterotricyclic compound that is 2,4a-dihydro-6H-benzo[c]chromen-6-one substituted by hydroxy groups at positions 1 and 7, an oxo group at position 2, methoxy groups at positions 3 and 9, and a methyl group at position 4a. It is isolated from Hyalodendriella species. It has a role as an antifungal agent, a fungal metabolite and an antimicrobial agent. It is a delta-lactone, an aromatic ether, an organic heterotricyclic compound, an organic hydroxy compound, an enol ether, an enol and a benzochromene. It derives from a 6H-dibenzo[b,d]pyran-6-one.
135566714	-0.5246285 14.866489 0.53963554 0.20272991 3.7061563 -23.634438 0.1641595 7.414756 14.377163 5.6895595 5.1978893 -11.246302 -7.859481 14.611232 5.0335054 -2.6116705 6.6320686 -5.5567827 -30.461876 13.369607 -11.576347 -17.086739 -16.70829 -5.741251 -12.409717 1.3644341 -0.93440473 10.004725 0.58328974 -10.271062 2.5675852 0.88614887 4.8302045 10.536652 20.378395 2.331072 -0.4613363 10.873361 2.6441946 -4.806376 -9.152113 6.1230946 -4.4737267 -4.8309965 -9.945988 -0.22546425 3.0553374 4.1601105 1.4807987 13.576305 13.71918 -5.0594435 9.375311 6.39255 16.011242 -3.8951206 -3.0234416 2.3203447 -8.705293 -6.28851 3.640272 -5.7410436 6.812331 8.200997 -8.855983 1.4053802 4.202401 5.5850573 2.474632 -2.6297433 2.2654471 4.6120224 -18.520891 4.107107 -0.95609087 -1.9276556 -18.838455 13.416434 3.8736823 5.7687917 -9.302418 -10.081229 -1.8385631 6.0941343 0.7805461 -2.1354663 12.621862 3.872013 10.009833 -8.533374 -4.5672884 -2.2152267 3.4641843 2.4539187 -6.360089 -0.7025287 11.593328 -0.73462504 3.3126554 -2.8093548 8.7851925 1.3206394 -16.172853 -0.668525 8.57379 -0.26648882 2.9001307 -0.25859362 2.8909442 12.273062 -12.521929 0.40910408 -2.172826 -2.677825 18.47734 -7.312879 -1.1406078 3.1712775 14.165896 9.599646 12.870507 0.7474123 -21.716307 -2.5810986 10.608307 -18.133368 25.34054 9.985284 -8.740119 14.6637745 4.4208183 5.347513 -18.881704 18.187057 28.256678 2.788162 9.543096 -1.7468481 20.762573 18.704765 -1.5549042 -4.627117 2.6395888 9.892172 24.107504 -8.679351 -7.010927 23.160593 -18.814037 1.7043035 13.414724 3.7327838 -23.050863 2.5112486 -2.7040074 4.5992937 21.78335 13.267183 18.543873 -10.074241 -13.471969 0.46929944 -19.679638 -3.4849446 6.0462465 -10.066476 31.570446 9.738743 -11.460759 -2.863047 8.299366 8.258696 12.679577 -5.7949786 -0.25883287 -3.0877964 16.033447 8.715237 3.908745 2.9962063 -8.043399 -0.16056815 -6.352049 -3.0013719 8.5775 -5.209525 0.87454426 -5.726854 2.4064069 -5.871609 13.781998 5.925979 3.4906783 0.5237768 -3.5411096 7.120332 1.2996006 -4.5454454 -2.78195 -0.32536638 -2.0654778 -7.0889726 9.247789 15.197501 6.6496716 4.5886993 0.57972735 -4.4135795 6.701291 10.156367 4.7463717 2.5352533 -4.348751 5.5686154 -2.1875317 11.050999 1.0760856 6.2757936 5.0979414 -4.389947 -3.8955066 -13.023026 -5.0240602 6.367565 -8.018411 -12.138885 -7.5087013 -2.8366814 5.2496862 -1.7132815 -1.7505753 6.93111 -0.44781828 0.630149 -4.041446 0.6654352 12.964856 -2.1221135 -7.555203 -6.321522 0.9166351 -5.5326962 -4.9900923 -3.5697942 9.387843 -0.846072 2.4431107 -7.2474394 -0.9724244 -3.7458591 8.170536 5.6205044 0.87842363 5.5183268 3.226219 11.411618 -0.8520565 -18.66466 -5.542997 0.9651595 -6.88327 -5.1987505 -2.4045994 1.4823895 1.7320004 -3.2454844 5.9373636 4.188671 6.440553 -1.6801186 1.6568611 4.406886 5.97398 -3.8786771 18.048168 9.63131 0.8151684 -10.377453 3.2995644 5.303312 2.1212437 -7.1181803 -1.3501174 1.0593969 7.86455 -12.5491495 -3.6088583 -6.749835 8.97115 -2.7415428 4.8288665 -8.008876 16.667532 -6.430861 2.1823812 -13.862908 -5.5471687 0.32476318 4.20398 5.3980765	GDP-N-acetyl-alpha-D-perosamine is a GDP-hexose having N-acetyl-alpha-D-perosamine as the hexose fragment. It derives from a perosamine. It is a conjugate acid of a GDP-N-acetyl-alpha-D-perosamine(2-).
118796908	1.0231357 9.174273 4.6814275 0.018156575 0.9232854 -19.24873 1.8531513 1.8660352 11.280927 4.4345694 1.2801297 -5.7267923 -8.645373 7.4363174 4.07149 -3.6500075 4.017165 -6.0894165 -21.803225 10.052795 -6.933725 -13.710947 -11.02459 -4.435609 -10.304409 3.0924761 1.1609111 5.2615557 0.3603299 -5.5690784 0.30112058 -1.2336684 3.0297415 7.7647085 16.18227 0.2664738 -3.1583817 9.179413 1.1987737 -0.14017482 -11.804657 3.0370288 -2.2594593 -0.23860013 -3.781669 2.2286303 1.177323 4.336073 -2.0693781 15.036919 8.735378 -3.2733107 9.342055 1.5067928 14.193989 -0.5843474 -3.6168258 6.1192436 -5.3922763 -2.3948014 4.8607807 -7.1295185 0.7370488 5.6019073 -3.5022066 -0.009185746 3.5665462 3.668416 -0.07030389 -7.570095 1.0425376 4.7897716 -8.42826 4.131342 0.9371666 -4.7142043 -14.758897 9.698499 -0.97074413 1.4716545 -5.8871884 -7.9011664 -4.6764083 0.5311207 2.5624425 -0.9601599 10.350326 3.5823808 6.6269484 -2.6623487 -1.2400547 -0.8774238 0.1872253 0.84064716 -2.5021272 -3.1851757 10.327552 2.2263165 1.515937 -2.9421425 8.839154 0.86227936 -12.257589 -0.71533436 6.2339554 2.4049187 0.6829999 1.076699 3.7066183 4.1846848 -7.5012293 4.241336 4.0492916 -1.6512227 14.198729 -6.5161805 -4.0291247 1.4577249 10.10454 6.2328963 10.641594 1.5723796 -14.152875 -2.851757 4.908263 -17.177343 14.0344515 8.249418 -9.516468 7.881705 0.49751496 3.42685 -9.973807 12.9098015 19.591707 4.3331685 8.124684 -2.9132595 12.88608 11.3577795 -5.551631 0.28585944 2.9694533 3.9579978 19.65468 -6.0005875 -5.8957906 15.083035 -10.764185 2.5521536 9.647289 3.958622 -10.167755 0.687089 -0.05192159 6.6405845 16.085747 9.594756 16.148746 -3.6994262 -14.522717 2.5693858 -8.406608 -0.99278957 5.1192236 -3.935283 24.423346 5.5734215 -10.404539 -0.42943987 7.993157 10.753524 7.644022 -3.2743113 -2.8494358 0.69548255 11.435941 9.697976 1.4378343 -0.38005543 -9.7148905 2.6485927 -8.979688 -1.5003026 0.6351901 -3.918565 4.5183187 -7.7051964 2.9292538 -1.4534167 5.419619 6.744292 2.1896534 5.7661543 -1.133626 6.597016 2.1318948 0.42659402 -1.0491045 1.0688366 -1.6201398 -2.046309 6.1298633 11.98179 5.8401966 0.64324236 -2.2585623 1.0541601 1.9742244 9.016514 1.9697462 -2.1023052 -7.5494514 -2.7045498 -5.717223 5.9477053 -1.1587071 1.7490456 6.8099184 -5.243981 -3.3867311 -3.4943707 -0.58156896 8.492624 -3.3864841 -10.694576 -7.6074424 0.82957226 4.0669613 1.8643041 0.34343457 3.7183998 2.8672829 2.7458105 -2.4634006 -0.112189606 11.580916 -2.0816429 -9.953105 -5.136886 -2.7420561 -2.1481986 -1.4593625 -1.9642819 9.541814 2.314704 0.7821286 -5.148011 -0.6094124 -2.1086726 2.9673762 2.5266023 -5.1514688 4.348539 6.1493163 8.522681 -0.8668075 -13.755722 -6.1175737 3.0217452 -5.932945 -4.2503448 3.1561453 -0.57901144 2.8244054 -4.001073 5.625899 2.9727993 7.328994 -1.2564712 1.1048647 2.506401 2.6960676 -1.8043793 14.373428 13.391762 0.325728 -8.87978 5.5756083 5.9157896 3.5407066 -5.2653904 -1.2314943 -0.87518376 8.46829 -8.802021 -4.1411905 -5.40197 9.400498 2.8505025 4.259004 -3.9353933 14.127833 -1.6176479 4.235701 -10.9819145 -3.3320856 -1.7244759 7.2299795 4.583424	Maltose 6'-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of maltose 6'-phosphate; major species at pH 7.3. It is a conjugate base of a maltose 6'-phosphate.
4304043	1.016307 3.4307668 -4.671261 0.047404557 0.66206956 -0.36401057 -5.8594613 0.91313386 -3.5250843 4.903674 5.1112146 -5.9838896 4.5227 4.312642 2.6705189 -1.9197959 4.029694 0.3254631 -9.439905 3.9522758 0.45053166 2.0056777 -1.2578429 -2.9379725 -0.1190237 -0.9479195 -1.3853219 3.4585264 -4.536025 -6.2936234 -1.8246058 1.5836943 -0.05841577 4.1227403 0.22405636 1.1315812 -0.41810718 3.7143583 1.9816926 -1.7639832 -1.15391 1.2461653 -1.5401194 -1.1873426 -2.626546 -2.391278 4.8717175 -4.339862 -4.3063874 0.26299125 5.4915047 -0.9268125 1.7681873 3.1379948 0.45986074 -1.2322886 -3.4581895 -2.5128078 -2.677198 -0.2643569 2.0020561 -1.9311608 0.2344972 3.170426 -0.6537235 1.9540808 -1.6053293 0.8288573 -1.8389542 2.1722605 1.5732192 0.10477814 -4.3264613 1.072382 -2.303499 -0.63900566 -3.1573975 -0.29997814 5.913455 7.081256 2.2212975 -2.3663583 -1.2424772 6.381373 -4.441396 -1.4338573 2.744485 -0.35038412 3.8250499 -0.83023745 -0.7648015 -2.0497375 -2.504213 0.9390971 0.16753629 0.71169484 2.5417662 -2.800287 -1.2635535 1.6621624 -1.5710998 -0.13386701 -2.8659766 0.5438123 1.6871957 1.2450136 3.8831348 -4.4474735 -0.015542674 3.1224794 -4.590565 1.4000559 -3.3196943 -2.6003144 1.4339434 -0.1871872 1.7585704 -0.007882383 -1.7179993 3.280976 2.3640432 -3.3221164 -1.0863392 -2.8707535 5.950081 -2.9079342 4.12619 2.5157204 2.5142553 5.3419266 3.622032 -3.0318265 -1.9443575 1.1930971 0.49953103 -3.6008134 -1.2214156 -3.59479 0.11041259 2.787304 -2.5226138 0.12656607 2.8746586 -0.15455309 5.616761 -0.61196506 -2.8249593 2.181721 -5.190587 0.36931357 3.833903 -3.9162717 -4.0088654 0.12678418 0.53038085 -0.38483006 -0.9794524 2.2330403 0.7094767 -1.3698914 -0.69630885 -1.3746713 -3.7731433 1.6545819 4.964343 -1.1686691 5.0505605 3.680846 -0.82322335 -3.695181 -0.5212551 -0.17433082 3.5120513 -0.8970899 2.3191278 -1.3289018 5.6800547 -0.45706213 -4.589179 -0.8909368 3.7210295 1.7108737 0.3031665 -2.4970114 2.3048975 1.7899818 -5.6697354 1.0888975 0.6654505 0.057796504 7.919701 0.10296048 -1.7670398 -1.6454474 -4.340917 -0.763476 0.6680616 -0.22524296 2.4272418 -2.230231 0.25473976 -6.637999 1.8780429 0.61398935 1.8380502 -0.4713274 0.18283103 -2.3487809 6.0174127 1.5671546 -3.9226542 8.348248 3.8598294 1.7503393 3.2623343 2.94634 -1.2747463 5.869293 1.0450075 -2.582097 -0.13950527 -7.2613535 -1.7168591 -2.5211189 -5.3485546 1.864723 5.7959375 -4.839114 1.9649808 -1.7496104 2.1103237 7.20083 -0.20351624 -1.448734 -1.923156 2.573513 -3.0913663 -0.4299009 0.7752465 -1.4539908 3.7446322 -5.918264 0.27696973 -0.97674066 -3.6865096 -1.6060212 5.0553265 -1.9587398 -1.4468606 4.9599824 -1.6038277 3.3825324 5.107877 0.046034254 -1.8780782 1.7769164 2.3972726 -4.1202326 0.16927335 -3.7433875 1.3033369 -1.7518842 -4.5760703 -0.52011794 -3.8497055 -0.7970263 -0.30948624 2.9853985 0.1418795 2.7768822 0.053614073 -1.2190078 2.2186666 7.564959 4.9695525 -5.8494654 3.8739882 6.788328 2.5583172 -1.176213 -4.298044 -8.120938 -6.2002606 2.3457453 4.5930567 -0.9094527 4.007762 -0.36526418 1.1175739 0.42820865 0.90602267 0.4121863 4.352521 -1.6314294 2.31735 -1.9098625 0.7328711 4.0234494 2.2461634 0.7592278	Toluene 2,6-diisothiocyanate is a toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring. It has a role as a hapten.
16722153	-3.208084 5.107412 -2.7940683 -4.134641 4.8657403 -7.6808963 -9.781163 5.2924275 -2.431476 3.515773 6.4943867 -9.48937 -1.2450583 10.502834 5.117864 -1.0292212 3.137111 0.89102554 -15.542184 5.8951097 -8.365085 -2.9408376 -1.6662741 -9.55343 -2.2580075 1.7752856 -1.8980113 9.7356825 -0.9848967 -3.40241 2.1639063 0.17568241 4.999127 5.7142158 1.791709 4.5125017 1.4205792 7.08535 0.92099595 -2.9394598 -2.7897208 0.4084447 -2.9918642 -5.999421 -1.6822358 -5.1248164 6.9890046 -4.325395 1.955492 6.92976 6.0767164 -0.58026433 6.009591 5.6764483 -0.6090744 -2.4125412 -1.3603786 -4.7479663 -5.0028644 -4.5383363 -3.0705798 0.19161892 -0.03597762 2.5427911 -0.0497047 -1.0170183 0.7534698 -1.1712359 -0.37751332 5.7448626 0.9580684 0.4517511 -3.0045223 2.2003438 -4.8064227 0.62928635 -4.8173656 9.062235 10.802203 7.746377 0.3617451 -4.4478507 0.47944823 1.9419315 0.084582165 -1.5160927 0.35892415 -1.6436236 13.147885 -4.229046 -4.6029778 -7.1275334 0.43943438 -1.6058005 2.219365 1.7298596 1.7122725 -2.6035118 -2.6864607 3.9469988 -0.25480667 -3.6266942 -6.341335 -3.235515 1.6699482 2.1641574 2.450192 -4.693557 2.6859326 6.2651644 -7.2830153 -1.1383564 -6.5802374 -2.1611645 8.688731 -6.0956154 2.520829 3.3653004 4.19864 8.704952 8.486304 -2.991017 -10.47835 -0.66071117 9.919565 -9.681949 12.234477 7.1583557 -3.2746458 4.503029 8.390623 -2.5892167 -10.478163 5.392945 12.0213375 5.206663 -1.9032637 -6.2278557 6.4266434 8.037829 -4.593108 -2.00524 -0.11881651 7.072893 10.09193 -11.292327 -4.6336555 6.2224565 -11.932901 2.791518 9.492754 -2.9486518 -13.182833 2.8001683 -3.4692712 0.9437087 9.076576 2.9883533 4.264086 -7.7613387 -2.9470515 -2.004629 -7.8347034 -3.7336404 8.46107 -5.8295 9.870553 4.998287 -2.2492404 -1.5411729 1.0667635 -2.1539283 9.822767 -5.853753 7.2510147 -5.0201473 4.902983 -0.29225373 -6.7585583 -1.2146726 7.3567204 0.1449232 -2.4768302 -4.4092765 9.668009 0.37556213 -6.4031 3.2179418 0.21854436 2.1216438 10.525332 -1.9220457 -2.4304864 -2.9198387 -6.4793286 -2.1897032 -0.9101807 -1.9623022 0.29926077 -1.902921 3.0216057 -7.6119485 5.203848 3.2463605 -0.4024377 1.2965727 -4.025846 -1.9515973 6.1441035 3.7419724 -6.1217074 9.349987 4.258427 3.0746794 7.4600534 4.141594 -2.3342602 5.103931 -2.613463 -2.1057816 5.5894213 -11.19726 -9.013271 -1.4729639 -11.176549 -1.2921239 7.488613 -5.143278 2.6989655 -4.4349213 -0.011206418 11.446441 0.5258271 -5.083475 -1.773971 3.4979732 1.9741526 2.3303537 2.3818126 0.3299877 3.5871572 -6.967149 -2.622173 1.2126077 2.6843977 -0.34401804 5.81937 0.1318391 -4.350827 3.0642996 3.2133303 5.2879233 10.79189 -0.23746209 -7.5383863 -0.5363631 3.659524 -11.4219 2.2830913 -8.117328 -2.3612337 -4.312992 -4.3553967 4.7879767 -5.9935703 -0.34478217 -3.067865 1.2130165 1.4159926 3.8177288 2.2733314 -2.061763 4.29206 8.698959 16.023682 -4.5412593 3.4094615 2.3023827 2.136383 -1.1456027 -8.124612 -9.0639715 -6.9846025 4.4873857 7.072302 -5.004894 4.7633724 -3.1568885 4.8200455 -3.4812722 3.5212595 2.232163 9.075064 -5.1982 4.4366264 -7.005119 1.6446108 3.484083 1.3349282 5.0757294	Linkable vandetanib analogue is an analogue of vandetanib where the N-methylpiperidin-4-yl group is replaced by 4-aminomethyl. It is an aromatic ether, an organobromine compound, an organofluorine compound and a member of quinazolines. It derives from a vandetanib.
6438131	12.866947 17.694754 -1.6849493 -6.622244 -12.064404 -16.78791 -15.593673 -1.6617556 -0.80185866 16.04034 19.124905 -9.256458 0.051368475 19.475323 5.460472 -4.276033 22.855644 -1.0043292 -29.911055 15.594521 -6.16094 -22.576262 -13.013301 -6.0205536 -17.306822 2.2785573 6.3793416 27.605145 -3.7804866 -13.971839 2.5975058 -6.178106 -1.7341591 16.525953 26.506718 2.5894842 -1.5873793 11.567934 -5.2118025 -2.3499782 -7.6804647 9.983692 13.838856 -6.966507 -3.3302252 -6.426979 0.987633 -2.9019227 -2.4903972 10.282413 15.85551 -8.364591 10.312336 2.2992404 4.7554893 11.48072 -5.2987456 7.641855 -3.3196406 -4.4460254 9.790609 -10.627029 -8.034419 26.978136 -6.846323 -5.3929987 7.589773 11.008154 5.48119 -11.019646 -2.1484618 7.128241 -16.805664 0.21668607 6.2577443 -4.70294 -15.332866 24.302883 8.258767 15.420666 -9.97036 -3.815297 0.15250282 19.035534 6.08299 -13.54182 -1.4825113 -11.091184 24.135712 -12.947214 6.0760984 -0.13304922 -0.03491515 3.9398003 -6.7268085 7.6091986 1.4337685 2.00882 -6.4715123 -6.9869046 8.072894 -16.605585 -16.693882 -3.5165083 14.13984 12.506169 -6.1978 -12.516775 -6.5079293 13.47356 -9.294657 0.5052557 -2.814611 -6.126104 17.340069 -8.515085 -5.7713947 5.2481046 13.935474 13.26626 9.981779 1.8546634 -4.0953283 -2.0694377 17.093658 -30.338463 23.835651 10.641488 -11.121994 17.421276 7.699465 1.9833322 -21.990139 14.329643 26.618856 2.7601478 7.196531 5.936854 17.035074 20.608013 -4.0175533 -2.420173 -2.7548184 7.0333686 13.539275 -17.434479 -15.343593 15.102695 -9.595948 -2.038943 -2.615203 -1.4368186 -19.91329 7.1763086 4.1091576 -3.1803527 11.041741 12.776157 16.279655 -13.151156 -22.78484 4.316208 -6.805542 -8.75001 -2.8344264 -2.7173378 28.415094 17.891266 -19.89034 -4.65394 1.793284 19.354416 3.6118338 4.3718686 -6.5620894 1.2413938 10.149263 16.724535 -2.2536814 4.6009884 -2.8764513 2.086446 -19.914333 -0.57650876 7.4702277 -2.1990228 -14.936526 1.7154031 4.578861 4.993799 9.846074 13.299739 5.7777205 -6.349397 7.962713 7.255785 20.621494 -0.72536093 8.141028 10.828032 6.117525 1.471398 6.135453 16.841265 7.8939633 1.9612626 7.3975134 -7.2103353 8.646268 6.748093 3.5970397 -0.5602573 -2.3289902 -14.780218 5.8349204 4.268921 1.5840564 -6.1964426 2.2678723 -1.2846297 5.66066 -4.570932 -7.027975 5.4430737 -13.979693 -6.332269 -8.256423 3.1209931 -0.3799551 8.53581 10.916908 7.0907726 7.832704 -4.300414 1.717974 0.13055784 7.6086483 -1.2942321 -14.463319 -20.566376 -6.5260406 -4.9375815 -10.138979 0.00973928 -3.0856028 -2.1121294 -4.1499023 2.2925513 -9.029205 -8.658217 8.538506 5.77297 -3.7426896 4.3255496 5.5768476 7.1502795 11.46755 -8.302305 -3.9344447 -1.5915971 -9.295914 -5.3245225 -10.496358 -2.2966828 -8.681616 -4.0010405 8.743968 -3.269692 10.595134 -1.4395928 0.34133866 -7.9348197 -2.8187263 11.905228 10.745311 4.2435737 1.2328215 3.9867687 -0.56911105 -6.0093207 -23.754892 1.6054535 -6.035101 11.307558 7.9366775 -7.4534926 -14.23117 -1.6902026 18.40581 10.8156 7.693774 -6.711969 27.752787 -1.8131473 -5.471132 -23.682486 6.420473 -5.8440723 4.5169716 14.384445	Bryostatin 2 is a member of the class of bryostatins that is bryostatin 1 in which the acetoxy group has been replaced by a hydroxy group. It has a role as a protein kinase C agonist, an antineoplastic agent and a marine metabolite. It is a member of bryostatins, a cyclic hemiketal, an enoate ester, a methyl ester, an organic heterotetracyclic compound and a secondary alcohol.
5311000	1.2574601 7.1732984 -2.844192 -0.9159868 -6.2324624 -9.217995 -4.5613384 -1.1457179 4.2431474 10.458248 6.187549 -4.6766458 -3.6588974 8.978223 4.0720143 1.7469499 11.164636 -2.8696191 -14.846045 6.197892 -6.0252485 -14.902676 -8.481874 1.1687794 -6.6642833 2.2570744 -0.3975494 12.079132 0.9048735 -8.152304 -1.4894118 -2.1145778 0.09832749 7.352567 8.97765 1.5321374 -2.6269841 7.2685447 -5.352126 -0.63876075 -6.1660404 4.0906286 10.176835 -5.6634164 -1.5620296 -3.151179 1.6810188 -1.6384025 -3.5772007 6.3510633 7.4700947 -6.018797 8.355842 -0.6007427 5.0998106 7.909469 -2.9941337 4.882804 -3.3415198 -1.3002667 8.7198515 -4.39084 -3.6014655 9.808291 -4.58322 -3.290183 4.905892 6.627327 0.44045293 -2.837575 -4.7533875 4.3985076 -8.981371 1.579924 4.8956437 -4.564757 -2.942512 7.6400576 4.063513 5.5461397 -2.0427127 -3.0796826 -1.1375064 6.749876 1.4800123 -7.6042414 6.1719227 -2.1256595 11.219657 -3.275705 3.6398802 -0.83950454 -1.6680036 1.2883478 -4.0038137 6.9916444 1.4681396 2.118313 -5.1797256 -4.90053 1.8458186 -7.918185 -9.841355 -1.6115559 8.238254 3.158111 -4.808325 -6.91492 -4.888881 9.471198 -9.735361 0.5347109 3.5963995 -1.6912968 9.412804 -4.38919 -0.54996693 -0.3758993 4.2705564 5.4873033 2.8810077 1.229342 -6.886773 -2.118702 8.306589 -11.136468 9.69855 5.6988726 -5.184803 9.590047 4.4226046 2.2732143 -10.553663 4.4477324 12.209108 4.9765344 5.2659926 2.0594451 9.310962 8.368891 -4.8778315 0.531575 -0.7284887 3.3203254 5.016935 -7.105279 -8.153098 4.7695894 -5.157721 -0.23173624 0.1347026 -3.02187 -9.3060255 0.9928634 2.5056174 0.11128743 10.063094 4.365193 4.8037853 -3.5925188 -5.8219733 1.8202382 -6.827534 -2.7889578 -7.8220544 -3.176169 14.096731 3.5081487 -13.0875 -3.030367 1.6575447 6.019626 3.6059082 0.30574006 -0.37108812 -5.058298 4.6745105 8.3653345 -2.3716161 3.0770423 -2.98346 4.8695908 -10.797705 -1.8563583 3.8987086 -0.2947804 -8.330126 4.4569554 2.2667372 1.6078794 8.242282 6.195418 3.9994528 -3.8593361 2.8960342 2.0526574 10.804524 0.6568114 0.89979714 3.13103 1.4613261 -3.0539284 5.0796146 7.6685486 5.4586816 4.629584 3.6501358 -1.6230257 3.7847342 6.2585397 0.15446752 2.7858746 -3.2989933 -7.1347136 4.1617384 1.1299748 -2.0526304 -0.064797 0.27673364 0.39989075 3.4852157 -7.059122 -2.1028628 1.8987596 -3.2129855 -7.347593 -1.5691906 1.2294385 2.6968114 2.5287318 4.1682982 3.9224794 3.7879353 -2.6521516 -0.09896884 3.1017582 3.2507524 -0.7208885 -4.443813 -9.537592 -3.8474429 0.211238 -5.504024 4.375467 -4.496082 -5.0929413 -0.061169624 3.6526973 -3.4966729 -6.775319 4.008894 1.6181765 -4.0209823 2.772642 0.85148793 4.418697 3.9221437 -1.8357201 1.8347898 2.7002025 -6.219671 -0.28225553 -3.8061657 1.4545847 -4.08248 -5.232453 2.8023245 -2.9323907 3.2224207 -4.039434 0.6183174 -0.28305918 -4.0854435 6.5456815 10.210583 -0.8679894 -1.3902088 0.5477416 -1.5088928 -4.6609654 -8.920952 -4.0940256 -0.700842 3.5608108 2.4569914 -6.6021852 -9.66584 1.1519443 8.469929 4.1462517 1.7921413 -3.2148077 13.699793 0.3701759 -2.9419324 -9.380034 5.235115 -0.922122 3.6692185 5.659828	Alclometasone is a prednisolone compound having an alpha-chloro substituent at the 7-position and an alpha-methyl substituent at the 16-position. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.
3476986	-0.17139752 7.1719165 -3.8733804 -3.071357 -2.3734388 -4.855342 -7.976348 2.69631 -2.936138 3.3680325 5.956491 -6.49498 1.4118453 8.822838 3.2342143 -2.3240628 3.8762276 1.5855935 -7.59262 3.6846256 -3.7326906 -0.9694815 -2.4411116 -4.046679 -1.0354209 -1.2256093 -1.429396 7.1302376 -2.6987634 -5.7202697 -1.4888244 -0.9929184 2.3058863 4.17118 0.67385596 3.7087405 2.5000288 1.8241361 -0.2811317 -0.9005265 -3.0518079 2.2244267 5.2986016 -4.732314 -2.1966386 -2.2625797 6.9168487 -4.4069524 -1.5951396 0.9804826 6.3148484 -2.0463743 1.9849155 1.7764131 -3.439818 1.185142 -4.5117946 -4.517001 -4.782705 -0.00783347 1.4662722 -0.3150218 -2.7794042 3.7082345 -2.2587838 1.20469 -1.2449005 2.2668324 -2.1222563 2.9635735 -0.31753543 1.9607236 -1.6142831 -0.99248546 0.37422594 -1.5571086 -2.0064213 8.112441 7.2279196 8.554148 2.6321301 -3.9405951 3.1889648 3.225363 -1.9504889 -2.5076635 2.4995856 -3.2279267 8.875904 -4.9628305 -1.2751 -5.918577 -1.107676 -0.4182909 -0.50309545 4.144824 -0.84296405 -0.104081206 -7.1855636 0.52909344 -3.4168003 -6.3221917 -5.965041 -0.8802278 5.4616184 0.808918 0.8690081 -5.367469 -0.83527327 2.9785085 -1.3509661 -2.6453934 -2.8441055 -3.4866893 7.4313593 -2.5048795 3.419198 -0.5769352 0.707484 5.7576165 -0.41012102 -1.3068109 -6.1124625 -0.5565216 7.116319 -6.1630025 5.410149 4.4819107 1.6767473 1.8735307 4.5727086 -0.15920585 -9.112876 0.65024513 7.675025 3.3012128 -0.086318076 -2.9949436 1.9386373 5.9150114 -2.339467 -0.24089278 -0.79486686 3.2660291 7.8945594 -4.8623114 -4.445131 3.166507 -4.4205832 1.3270396 8.021497 -4.964226 -12.477588 1.5279777 -2.216471 -0.74222946 3.2716107 1.3977697 0.040801372 -7.420239 0.38787115 -0.8879966 -6.812449 -1.5331286 2.8603997 -4.321912 11.091881 3.5685217 -3.6546981 -3.4976153 -1.529625 -2.9635913 6.245681 -1.6626505 3.193343 -2.9041545 2.7104335 0.5838628 -3.5114498 3.2251875 5.3923426 -0.027875107 -6.0042486 -2.2941487 3.5835977 -0.6249035 -7.831162 5.725148 -2.4218884 0.011241332 7.8717914 -0.9815075 -0.094371706 -3.5065417 -4.193241 -1.9127328 4.067409 -2.323124 0.23822793 0.44858795 2.7607296 -8.181835 0.9253675 3.3485754 1.4866495 3.4138021 2.4429276 -5.10966 6.333341 4.3045826 1.080375 7.686771 2.3313982 2.2489178 6.1117125 0.3716357 -0.93155915 3.0035064 -1.2509327 -0.62295395 4.584365 -11.334582 -5.3278985 -3.7225785 -7.7115407 -1.451356 6.597307 -4.679969 2.0918734 -3.5319097 2.2962382 8.08995 4.6594925 -2.9135442 -0.94774073 0.5742069 -2.8247526 1.2810689 2.0440788 -2.5542786 -0.5450878 -7.339844 -6.9914875 1.4574541 -3.829573 -4.731112 3.3677795 1.4899544 -5.503726 0.36994624 3.894179 6.2150083 5.3914104 -0.92920315 -3.589415 1.0479475 2.8648314 -2.6499126 1.0809598 -7.3616104 -2.0772705 -2.3688364 -7.322053 4.739041 -7.430284 -1.9775369 -2.1068575 -0.1426889 0.1752259 4.1598196 1.7605423 -1.1652572 -0.48032668 8.525231 9.100053 -5.869421 3.1021085 5.949414 -1.8099854 -3.1172025 -7.87379 -7.282124 -4.771131 7.1208344 3.4334273 -4.3705683 0.5544372 0.6929687 4.810093 0.01698482 0.7094685 0.14386776 8.197347 -3.297196 1.3611908 -5.346615 2.7081795 0.7825707 0.2252548 4.5401654	Blebbistatin is a pyrroloquinoline that is 1,2,3,3a-tetrahydro-H-pyrrolo[2,3-b]quinolin-4-one substituted by a hydroxy group at position 3a, a methyl group at position 6 and a phenyl group at position 1. It acts as an inhibitor of ATPase activity of non-muscle myosin II. It has a role as an inhibitor. It is a pyrroloquinoline, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
5465785	-2.776507 2.2841632 -1.867577 -1.6513572 0.35038868 -7.1571174 -5.437712 2.3541806 -0.5934972 1.1006463 6.697833 -7.5935807 0.05021394 11.266642 6.2150345 -1.1107168 5.2973886 0.49989995 -11.094834 4.6086245 -3.4039192 -4.575375 0.9368912 -5.1429043 1.8820745 -1.1770604 -1.3041962 7.4460683 -2.336942 -1.9288573 -0.13912505 -1.3704679 4.3888807 2.9614596 0.62652904 3.4656024 0.80364263 2.02608 1.0880418 -1.6145264 -0.42958483 1.874872 -0.6273184 -6.448187 2.3122468 -2.794776 7.2264566 -3.6375446 1.8930278 5.7095833 5.292836 -0.22189857 2.6407142 4.082401 -1.9960756 1.3036878 -5.286845 -5.065909 -3.3778248 -1.4029932 -2.7921422 -1.4742157 -2.1349287 1.4380964 -0.75347 -0.90459156 0.7692918 1.9063352 -0.67129153 3.7882438 2.2224374 -1.7384831 -0.03232865 1.5768441 -2.0995247 -3.8756137 -5.697068 9.733552 7.248843 6.85726 0.6220833 -4.8056736 0.21864134 -0.246721 0.5066521 -0.8615933 -0.92517555 -2.6495423 8.454387 -3.3456101 -1.2269552 -6.082217 -0.24346511 -0.16706447 2.2296226 1.069172 1.4037343 0.20110695 -4.2448807 0.036168978 -1.604852 -6.263453 -6.5089765 -2.076965 4.860654 2.199504 0.8575915 -4.733295 2.8244593 -1.3639463 -4.5404234 -1.4637905 -3.1302319 -0.23093636 7.4060545 -3.9479442 1.6410543 -1.3612047 2.5208554 6.325457 3.6828961 0.5316554 -5.076525 -2.29813 7.1049304 -6.2039433 4.208064 5.1061826 -4.2042665 2.228571 3.1051383 1.6540048 -6.968555 1.2603391 9.07168 4.7195168 -2.008993 -3.8741584 2.0558622 7.3514 -2.7610831 -2.46276 -1.8385067 5.45163 9.445054 -4.8407598 -0.5615476 0.90673345 -5.391973 0.09637651 7.6754537 -2.862618 -12.334726 2.8361914 -3.6400752 2.4611638 5.0786266 0.6645114 0.2639575 -7.380245 -2.5861983 0.25379723 -1.6706778 -3.870214 8.7967 -3.0254874 9.544839 4.627426 -2.811555 -4.265323 0.6977084 2.5093036 5.5773373 -2.0082254 1.9695319 -0.9426435 3.7166226 0.18460612 -4.130711 2.3450632 4.9466066 -2.0251231 -7.0159388 -2.692536 3.1749454 -1.671623 -5.541145 3.0512598 0.00627625 1.1658293 4.7221937 -1.956334 0.32220978 0.19176543 -5.946982 -0.77695864 3.3511071 -2.2179763 -2.1673336 -1.9052411 1.3738767 -7.5859413 1.8710209 3.0614617 -0.3539437 0.031567596 -0.9299879 -1.7912498 5.0461373 2.050685 -2.4550776 5.2581124 0.27117646 -0.05113542 3.5723913 1.5426749 -1.1963929 4.5603533 -1.9117632 -3.4949114 1.8227422 -7.6164355 -5.029239 -2.4672933 -5.239966 -1.5619552 7.305993 -2.3410172 1.7511834 -4.569846 3.8230739 8.450954 2.1279345 -1.721666 -3.8934028 -0.48194462 -2.0320373 1.3807569 -0.40453053 -2.4939244 1.1209264 -5.385416 -4.260016 -0.26640207 1.7213355 -1.4785984 3.3749638 -0.26896927 -3.2314594 1.790048 0.994327 4.8671374 3.920265 0.0534574 -4.082411 -0.98119265 2.363775 -5.28702 1.3891037 -6.342087 -0.56970197 -4.575501 -4.640746 5.036867 -6.4260426 -0.15073723 -1.9008679 0.5739084 0.60757136 4.98633 4.383937 -3.3845317 -0.33049375 8.985 9.086793 -2.0542 4.2212243 4.910682 2.0650103 -1.2214065 -8.393421 -6.411895 -5.444203 6.282489 4.4526963 -4.391965 3.5499325 0.053183977 6.6443086 1.3583561 0.82883584 0.9469765 7.1923966 -2.4942467 2.018896 -3.4942296 1.6959367 -1.8317374 2.2741883 3.721863	1,7-dihydroxy-4-methoxyxanthone is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy groups at positions 1 and 7, a methoxy group at position 4 and an oxo group at position 9. It has been isolated from the stems of Cratoxylum cochinchinense. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a member of phenols and a member of xanthones.
7058610	-0.44293606 1.2405258 0.12718476 -4.0986147 -2.4048347 -4.872831 -0.04883811 0.8169876 -0.928057 0.721082 2.1491878 -3.5740166 -0.22421648 -0.49355194 -1.1298509 -2.189626 -1.3688059 -2.1660228 -3.114083 1.0021055 -4.1989517 -3.6179872 -2.3946102 -2.9473972 -1.886739 -0.48993668 2.5560856 3.0249114 -1.0122004 -3.6580205 0.5117694 -3.5554054 -1.1552544 2.354463 2.8590739 1.9080975 -0.4468815 1.3039347 -0.4362769 4.0962796 -0.26084614 -0.4705695 -0.56577235 -0.9012058 -3.8927784 -0.37801188 0.31916964 1.3287007 -0.5018582 3.594234 4.0934005 0.25276017 1.3478713 2.7965703 2.8810515 -0.29489672 2.4984534 0.4769005 -1.2880214 -1.3778504 0.30937216 -2.1808164 2.91377 2.4866257 -2.989157 2.568835 3.6949759 1.5650373 0.59043324 -0.73011357 0.5568262 3.187983 -5.2496314 -1.1744857 -2.923691 -0.8794379 -3.507486 -0.22699945 0.83351356 2.8762507 -3.6515996 -1.2446758 -2.2130892 2.463504 2.6498852 -2.7445726 -0.13538086 1.7351269 2.737748 0.4026789 -1.5227882 0.53699756 -0.88676906 1.7461311 -1.5382117 2.164728 1.1138755 0.5901753 -2.3318117 0.61040854 1.7208483 -0.451195 -2.110868 -1.7833924 -0.7084687 -1.5240129 -2.3979933 -0.4461363 -0.75222105 2.6631162 -2.6246402 -2.5527363 -3.299907 0.5810393 1.1161443 -1.1652763 1.471314 2.466565 1.4767175 3.0595226 1.800114 0.16968368 -0.96266127 0.10130643 0.96124744 -3.8835678 5.4671516 5.604181 -0.35456324 0.7680017 5.0718327 0.26781934 -4.7836185 3.6805449 2.0680578 -0.5642496 -0.71099204 -0.1808145 6.9424405 0.6605574 -1.3877963 -1.6440197 -0.93802327 3.3931565 3.9699252 -5.860474 -0.3984291 2.1279936 -2.2199855 -0.76721215 -1.0402274 -0.5200675 -4.4370704 2.0639486 1.0092283 -2.0018284 2.1944153 1.5309727 3.4517884 -1.3271285 -4.5851383 1.0185666 -1.4762565 -4.17793 0.5291518 -3.153139 3.929219 2.291479 -3.306324 0.42943996 -0.51483905 4.241944 0.699066 1.6014266 -0.8442601 -2.735815 4.7493277 5.8244357 -4.161924 -6.7112665 2.949317 0.022993356 -2.0777419 2.342796 1.57815 0.53082305 -2.4980445 2.2953546 1.4516709 3.841041 3.3580573 4.157721 1.1468533 -2.0832093 -0.69936806 -0.379135 1.9588084 1.8445851 1.028718 -0.12257669 -2.0284002 -0.6755568 0.66321594 3.756395 -1.1579863 -0.82410336 3.064345 0.9071946 2.0444806 1.7663311 0.080231056 -1.7715423 -0.8445921 -0.66179234 0.6752403 1.8889042 -2.7390513 -0.865913 1.007801 1.1070454 0.04188712 1.3347579 -2.7791553 1.3352728 -4.6126533 0.34334502 -0.45047954 1.8216038 -3.4328523 2.8183744 0.27678335 1.7570034 -3.5057564 -1.7506063 3.1073565 0.37783945 1.795151 -0.7211823 -1.5516346 -0.013271928 1.1271514 2.256104 0.44044456 -1.5467147 1.9965436 -1.135979 -0.41145155 0.70091504 -2.4610074 0.29497033 3.0920544 1.7925318 -0.29808757 2.2003195 -1.6822735 -0.75618565 2.694769 -0.7918434 1.04754 0.29452175 1.5170387 -2.1638556 -0.7414979 0.1471675 0.3042925 1.9649487 0.72331643 1.7811052 3.2755904 -1.6537013 -0.21679826 -1.2928673 1.356344 3.5202777 3.3916912 -0.693933 1.5417106 1.2865361 -0.95137167 -0.6566809 -3.9062974 1.4096463 -0.84546065 1.400027 3.927092 -0.37788025 -0.26330304 0.5282558 2.138937 0.08329334 6.414416 0.5459683 3.30333 -3.8092816 -1.9385579 -4.4924893 -1.3093098 0.1741068 2.3659782 0.99285555	N-acetyl-D-leucinate is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-leucine: major species at pH 7.3. It is a conjugate base of a N-acetyl-D-leucine. It is an enantiomer of a N-acetyl-L-leucinate.
5460921	-0.24359193 0.87900835 1.4784487 -3.1382217 0.67779064 -3.557467 -0.38764244 2.6191878 -1.6560403 1.6876997 3.5167744 -4.0511813 -0.21721065 -1.8922868 -1.3556638 -1.6373961 -3.017067 1.2747232 -2.6325266 0.23367356 -4.200128 -2.499659 -2.9606466 -4.4477267 -0.1692736 2.9315035 0.7523013 1.351516 -1.4635588 -1.9336591 0.034307733 -3.477476 -0.101616666 2.4998376 2.3846798 2.0849438 -1.2305024 3.4803135 0.9893382 2.7853928 -1.6729168 -4.9313526 -1.1931982 -0.45825297 -3.4954932 1.3610587 0.34737104 1.7938827 -1.79295 3.6218495 3.94153 0.19478993 2.3111346 1.8646777 1.931117 -1.998271 1.2709227 -0.22627711 -0.57897294 -0.3330473 0.07791215 -2.7443051 1.7026073 3.4366887 -0.8336678 1.6762754 0.43166637 -0.7619167 1.3647513 -0.08052144 0.17360564 1.2028081 -1.491057 0.4049969 -1.7273364 0.13047154 -1.8650293 1.1931227 -0.17529438 2.978154 -2.9233985 -1.8030292 0.37109417 2.569129 1.1501476 -2.3864343 2.298697 2.7010403 2.1002476 1.7721297 0.5931718 1.8340828 0.41160008 0.076200366 -2.2455351 0.300004 -0.13856184 -0.009922758 -0.59942865 0.29372528 1.21574 2.1236365 -2.2531843 -1.8474474 -1.2757525 0.090457454 0.13860747 -0.376391 0.5932208 1.8388357 -1.76039 -1.129633 -2.1281374 0.9620929 2.0643659 -0.7977037 0.45236516 0.590136 2.8963113 2.2410605 3.5979295 0.947149 -3.984016 -1.182609 0.15794954 -3.910658 3.5831392 4.2420597 -0.21080069 0.034745574 3.7305725 -0.11251423 -1.7778391 1.1403395 1.6486149 -0.068262726 1.2099352 0.084263794 6.20404 -1.0357503 -1.7365215 0.12801772 2.2776403 3.8479676 4.3152633 -3.898339 -0.074092895 3.6647484 -2.4244306 1.4333884 0.8479313 1.3813109 -3.9482164 -0.2906232 0.599132 1.2228259 4.0123544 2.7498689 3.5571342 0.7150449 -3.3813527 1.1980686 -1.1137205 -2.8716724 1.6215227 -2.7535539 3.185689 1.9681615 -3.356159 3.1657898 1.0964382 3.159261 0.03269394 -1.4479818 0.30541822 -1.3090627 5.718285 1.9083934 -3.536453 -6.0308514 2.5819273 0.41632003 -2.199264 0.38944593 2.3213964 0.8806252 -1.5603877 -0.07733068 2.7964005 3.156213 2.8837574 5.927122 -1.2075114 -1.3489323 -3.391087 1.3487186 -0.75090903 2.1636193 2.499967 0.86058843 -4.144735 0.48837766 0.9567221 1.7493075 -0.2700665 -1.6901988 1.2939768 0.39262113 1.0234914 2.1459622 -1.0222058 -0.03301242 0.15225142 -2.171763 0.22096823 -0.4266948 -3.0724628 -0.55392563 3.486991 -1.0347481 -0.3770528 2.9992018 -1.3910418 1.7347355 -5.3011823 -0.39064717 -2.6163754 0.25972992 -3.2031078 3.656368 -1.1799973 2.1196864 -2.5879936 -0.8692578 2.0387096 -0.60149366 3.3074331 0.23485208 -0.4120428 1.6982793 1.1104019 0.41581786 -0.06331377 -0.87144136 1.0295839 -1.6973472 -1.9094177 0.376583 -3.7258773 2.7061732 2.899238 0.59068966 -0.04229933 2.2688923 0.01829788 -0.68583745 1.8950391 -5.3849964 0.9783022 -0.05746177 0.7699438 -1.5974377 0.82886946 -1.3443435 1.9145674 0.64176667 2.3203852 -0.7460277 4.451943 -0.43177927 -2.0532777 0.41443983 0.90692246 1.244584 3.2589135 0.5277051 -0.35324913 -0.8582084 -0.8382472 -1.7102513 -1.4760141 -0.89756083 -2.0782893 -0.926725 4.190017 -0.2720511 -0.6865122 0.66332865 2.7414627 1.0692582 4.5355835 0.1621736 1.8817925 -2.014653 -0.06356768 -3.6969385 0.30143124 -0.8281383 3.0165315 1.5622954	D-lysinium(2+) is the D-enantiomer of lysinium(2+). It has a role as a bacterial metabolite and a fungal metabolite. It is a conjugate acid of a D-lysinium(1+). It is an enantiomer of a L-lysinium(2+).
4057195	-1.5177181 9.360826 -2.801391 -3.9403198 0.7851311 -9.902949 -8.244104 4.642815 -9.201261 5.0621142 6.593812 -4.4545245 2.982643 1.2805431 3.7382967 -5.603894 2.0887127 0.25041318 -9.839377 6.4253297 -6.379995 -0.34286276 -0.59984505 -7.390868 -0.54351944 -1.9199488 -0.5912742 6.508622 -2.317875 -8.080735 -4.773767 -2.609292 2.5676644 3.5092404 -0.0062596835 5.2072887 4.4988403 2.355335 1.9569862 2.741088 -5.5616126 4.504251 3.9792018 -3.1368525 -7.1022463 -3.163156 8.370009 -4.149847 -4.5464354 1.5939732 10.688567 0.8047956 2.654103 2.6738698 -3.3771353 -1.9078933 -3.031814 -7.155727 -7.6438494 0.15164402 0.8122013 1.7106255 1.4093263 2.23443 -3.0903504 7.290499 -2.1249788 0.4050399 -2.0705843 3.1200645 -0.14592901 7.17938 -5.8213973 1.9330633 -2.64846 -1.4343351 -4.8336067 4.942355 3.6803513 9.414246 1.9101431 -4.725802 0.9613832 2.4849086 -3.4130895 -4.450499 2.2310112 -4.477646 7.5034437 0.030080259 -0.97976446 -8.652923 -0.8786248 4.5432587 -0.12303311 0.9093456 -0.28577784 -2.9824653 -9.720858 -0.96055686 -2.5744555 -2.0829227 -4.8974156 -3.5209546 3.3746223 -0.20087703 1.0815452 -7.4004803 1.7249857 2.5560489 -2.192461 -6.63147 -6.713756 -2.692451 6.0701656 -3.8345313 6.449341 2.2329466 -0.6471616 5.752871 -1.0213516 -2.155627 -5.7476306 -1.7529495 9.001915 -7.8223753 4.913895 6.7556157 2.8612041 0.4665727 8.421763 -0.37545532 -8.743096 3.6987207 4.8494377 2.5345812 -4.326896 -8.1139555 0.43319494 4.1525507 -0.65914273 0.7329375 0.5872914 5.3272963 13.727366 -7.5913677 -2.0045052 3.285708 -6.497035 2.1007335 12.672983 -8.606981 -12.756983 2.368092 -1.5252105 0.1497859 2.7798464 -0.8582222 1.0164453 -10.4100685 -2.308472 -2.1149912 -5.171722 -2.2398133 5.4963484 -3.9898217 14.5162735 5.0307846 -5.572436 -5.344126 -2.9134934 -3.3284934 8.191933 0.40523058 6.6828027 -6.6672025 6.337195 -0.63141966 -8.69369 -3.224097 10.92172 0.25393093 -6.4340515 -0.3933698 3.9298158 2.7901325 -10.789188 2.6112638 -3.2632484 -0.13195778 10.368368 -2.1041179 0.10637452 -5.3504405 -7.5640683 -2.4004366 7.401403 0.81906396 -0.4236276 -0.9937892 -0.9392944 -12.727453 2.7117288 5.126849 0.7436275 -0.026951745 3.0908985 -1.919738 9.155876 6.052453 -0.45963487 9.656098 2.0479026 1.3727561 7.8184457 1.2297642 -6.1285853 3.1036572 1.1958572 -2.4280083 3.9639406 -8.638149 -6.960332 -3.7308862 -10.080829 3.0528913 7.2860737 -2.2201402 -0.9288627 -1.5480478 1.8725147 11.83347 1.2691903 -1.4311134 -2.6895857 0.45755234 -4.200163 -1.4985365 2.0882494 -2.273526 0.95849246 -4.4625897 -3.6578977 0.0024928153 -3.8238032 -5.337766 3.281283 -1.4732765 -7.161829 4.3428655 2.766269 7.5850363 5.139735 -1.7209069 -4.697459 2.447874 5.122575 -4.5913053 0.9021476 -7.484347 -2.749398 -3.3328967 -8.006016 2.2747052 -5.8453946 -2.8903391 -2.94402 3.2130232 1.6129692 4.5705414 0.54185295 -1.0872879 4.4404893 8.860877 10.100369 -6.7434955 3.806767 7.0259438 -0.2105496 -1.4509674 -8.053194 -9.790564 -6.032713 7.334923 3.5000079 -2.1319027 6.815497 -0.90213406 3.7178915 -2.3391414 4.1871233 1.3016965 5.077507 -2.7629895 3.2166445 -3.7662625 2.5050046 1.7996827 0.6948293 5.221914	Cutin-1 is a phosphonium ylide that is 2-(triphenylphosphoranylidene)acetamide in which the nitrogen has been converted to the corresponding carbamoyl derivative. By targeting the beta-subunit of fatty acid synthase, it inhibits nuclear envelope expansion and nuclear elongation during the closed mitosis of fission yeast. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is a N-acylurea and a phosphonium ylide.
46174067	5.7337523 10.372039 0.6428378 -6.6455064 -2.954327 -9.63346 -6.653788 2.2543423 -10.233444 7.2979665 12.940317 -8.338565 5.109443 5.438754 3.2474482 -4.9321456 6.3910975 4.4073052 -15.001753 6.257237 -3.359141 -4.6565843 -1.5976765 -9.508756 -7.1347723 5.0058513 6.181525 13.973199 -6.514624 -6.876197 -1.7399926 -4.762958 -4.791527 5.8716955 14.823085 8.592109 0.35445213 6.2186103 0.3146509 4.914539 1.5724424 -6.5058317 -0.9206015 -0.005006194 -8.346 3.4698656 -0.93648064 1.1091198 -3.351936 2.5251594 7.655592 6.2962203 4.8941674 5.929411 0.78931844 -3.5953927 -2.7911477 2.2887323 1.9361205 -5.704742 1.1465175 -9.176442 -0.7364661 10.496928 1.6171994 -0.09071121 3.632272 1.0436369 5.071051 -10.63014 7.313778 -0.027494103 -6.7038803 1.1433668 -1.7528721 2.4943142 -7.384504 8.637328 3.2326033 5.540219 -4.4948044 0.24965869 1.9243822 11.693839 2.3821182 -3.2316267 -4.2743254 -1.1902132 10.205238 -5.542441 3.4424112 1.9698691 7.1795115 -1.9633521 -1.828542 1.9606513 -1.9183922 0.1790686 -1.7020643 2.182436 4.595667 -0.15258844 -6.6816363 -3.5536146 -5.0666924 6.3351617 -4.2609253 2.428888 3.827828 6.961485 -6.4943714 -1.8439342 -11.933516 -5.6761193 -1.3091353 1.3509829 -8.437145 8.317188 5.721345 10.361489 13.392757 -0.049263105 3.398363 2.285615 9.273764 -17.932018 10.00962 12.163625 -6.450479 7.7612677 9.388511 -5.0518737 -4.640832 2.4559617 8.364408 -7.196702 1.5183592 0.5652421 12.689715 3.7246394 -2.6948516 0.59145 4.571124 5.9126577 9.206741 -14.754143 -4.613081 7.5856757 -5.62666 -1.638087 -1.973212 -2.69475 -10.361809 3.376276 0.3847855 -0.6750281 -1.2967441 9.676053 13.865259 -2.1743915 -10.784654 7.9193687 0.89750266 -5.2375135 8.440622 0.55752575 4.9223113 10.232527 -3.0420086 4.291558 -1.9562895 10.595428 -1.7731582 3.6289482 -3.2504847 3.9676926 14.109671 4.5109205 -6.163664 -5.701746 2.8932374 1.6355052 -9.649947 -1.225119 6.849229 3.8502264 -6.8136024 -2.6648085 4.341756 6.883013 4.791832 11.385209 2.8398454 -4.4958816 4.5635333 7.5300026 9.255995 2.7192836 7.1372843 1.530196 2.168422 2.6956496 1.7448654 -0.57033944 4.4714336 -4.1470914 1.466307 -6.952282 5.5081043 -3.07836 -0.86088395 3.5018811 6.7741146 -8.3922415 4.9298506 -3.7151887 1.4148827 -7.8406057 5.7125716 -4.018771 -2.8491185 8.889733 -4.6677065 4.4264975 -14.499882 4.326783 -9.094099 1.314857 -3.6745045 6.8390837 5.628146 2.6442597 1.1350186 -5.0209336 4.558219 -2.9157293 6.9282637 -4.8104444 -8.929743 -10.387848 -4.2022586 -1.3120748 1.4540989 -4.8590407 0.54622906 6.021292 -4.5348854 -1.0468136 -4.982498 8.966343 8.794878 3.3728986 -0.762791 2.2423477 3.179794 -6.32641 10.1206045 0.1971978 -9.312454 -4.4551187 5.841602 -6.371416 -3.4472933 -3.6655934 2.544401 4.251445 11.271132 -2.3382847 8.52173 -2.7908518 -4.3623166 -1.9884485 0.16084182 1.8624977 0.15162712 11.903391 -0.06531485 3.8378437 6.3615375 -4.9498506 -8.58173 7.7826076 -3.817924 4.0648184 8.146287 6.4672937 0.35820252 -2.4679446 8.543561 6.237989 5.770337 1.9920204 4.918123 -2.262555 0.9177275 -1.422673 0.07266764 2.2516003 3.7177072 2.0781367	5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid is a polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by hydroperoxy and hydroxy groups respectively (the 5S, 18R-stereoisomer). It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate.
86289267	7.088899 21.5102 4.861825 -7.965147 7.2407236 -25.511215 -4.2469735 15.964655 3.537463 14.16734 17.900488 -15.599983 0.80518353 8.36033 5.9274654 -9.069047 8.150401 0.85228175 -35.594856 14.468238 -19.877285 -17.951553 -18.17059 -19.635168 -17.315313 8.402393 4.877166 20.604856 -8.964416 -15.519571 0.21452102 -0.7567396 3.189258 17.343138 22.226778 9.483576 3.3589215 21.467215 0.42018673 4.5152283 -11.872873 -1.5397913 -5.683138 -8.668031 -20.907087 0.48695847 6.4919767 0.6996379 -2.3144855 10.947616 21.798985 0.6555608 13.048092 12.405784 18.499088 -7.15319 2.348204 -0.62554646 -7.5950933 -14.263452 3.8419263 -14.143107 11.46331 20.255999 -3.4595404 -0.31308392 5.342066 1.4535818 6.7469583 2.064761 1.1921108 6.5671153 -22.54595 10.45133 -1.3109186 3.4865983 -18.773918 11.588354 6.5311356 6.943913 -10.158239 -9.128809 -0.4014752 11.9548025 2.3453648 -2.8481343 11.713965 6.258125 19.393084 -12.701835 -3.4868624 -0.118066475 9.49566 3.2750914 -6.144972 -1.5147645 14.553657 -2.9237518 7.3331723 5.159095 11.674192 9.932143 -13.112056 -1.6756539 -2.848493 -0.10998574 2.436642 0.09904787 8.230989 23.793875 -18.833035 -2.7980196 -14.782118 -4.4179068 13.9082775 -3.202779 -4.6870685 4.3018227 15.111834 16.271868 20.667088 -0.6312876 -24.825417 -0.5670669 12.908339 -26.279652 30.406605 17.873749 -4.6132817 22.814146 15.6547985 -1.6304748 -19.370302 20.679955 28.733936 -0.73477376 9.326722 0.7223241 30.244549 17.42385 -2.680336 -4.7239404 4.887485 17.404257 29.504168 -27.209255 -8.908369 29.025558 -26.032259 3.858138 16.011507 0.045157447 -25.308508 5.27913 -8.860707 6.3151155 19.935133 23.127169 27.998291 -13.010507 -16.884832 2.3044322 -23.157433 -11.405217 11.443867 -10.484989 31.200014 15.025394 -16.756214 -0.5242215 7.6166067 14.814523 11.570409 -5.43452 0.48479697 -6.046275 27.797102 10.126528 -5.2114305 -6.6293874 1.6762035 -2.4481857 -8.153156 -1.52306 17.561136 2.9298995 -2.7023473 -4.7572174 3.4961061 0.32777262 15.670157 14.68423 3.3472424 -5.176869 -3.8349385 9.0467615 4.2494397 -2.5394459 -0.6479338 -1.0301143 -8.726988 -10.118298 13.070733 16.3069 2.792372 0.998137 2.757207 -4.4154053 12.062156 12.4325075 2.5469398 5.0166626 2.8285518 0.52153516 2.138916 11.336858 -6.9492984 7.1481495 14.333015 -2.5186622 -4.7608385 -5.969102 -10.060632 9.880912 -21.029684 -8.417934 -7.791963 1.3624955 0.347349 0.071113914 -0.05141394 13.11513 -7.942923 -6.605617 -1.0486871 1.6969053 20.249918 -4.5940595 -5.4752 -5.7299395 5.0128465 -0.6986099 -0.39056844 -5.7680984 12.160363 -0.39655346 1.682733 -9.472431 -5.102852 1.9750265 15.804948 7.586068 4.844918 1.6261128 -1.8876747 6.7423763 6.799784 -22.376755 -7.4117804 -4.394903 -2.7250595 -10.663774 -5.9812574 -3.8370526 7.443275 -3.3403697 10.375378 1.0965072 11.053089 -7.2461143 -1.4838512 3.9748802 12.937658 -1.7101974 20.617435 9.420194 -4.3732777 -13.048468 2.5922768 0.89954907 -0.5123905 -5.338047 -9.092143 0.66499287 14.134615 -7.9216013 0.69468707 -7.2444634 10.795812 -2.7360065 15.706163 -3.6813352 16.024946 -5.8619676 3.5421557 -18.388315 -0.91479534 8.475436 7.2726674 8.338914	Trans-2-undecenoyl-CoA is a medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-undecenoic acid. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-undec-2-enoic acid. It is a conjugate acid of a trans-2-undecenoyl-CoA(4-).
14608351	-2.071216 3.510291 -1.7349272 -0.8863476 -0.64354414 -7.5712605 -9.116364 0.430506 1.1903776 1.8679116 7.5696983 -8.175968 -2.4750607 14.803645 6.4315414 -1.5683339 7.2690716 0.22698963 -12.898658 7.0194387 -3.4269395 -4.683833 -2.03172 -5.0555196 -2.0687556 -0.49517852 -2.099113 11.266063 -0.89516914 -2.1692343 3.5290883 -1.5033652 5.538467 4.4833245 4.4847417 1.6553509 0.61318684 3.3495638 -0.29417676 -3.8465052 -2.3863535 3.0786867 0.30944407 -5.6190524 4.0275435 -7.051567 7.8643494 -6.302521 1.8392562 6.269121 7.4171367 -3.4091263 4.5317163 3.8284001 -0.27575022 2.5763366 -4.827586 -3.556775 -4.7975283 -1.4739094 -1.2362391 -3.344579 -4.7332625 5.632397 0.16989353 -2.5589836 1.8834196 3.6198235 1.9754505 1.8207138 0.22569612 -2.4561067 -0.33857298 1.8087459 -0.54351145 -4.0425835 -8.08569 14.3830185 8.046221 7.2876406 -2.1333811 -5.129565 0.960172 1.1948491 1.6243707 -3.1880155 -1.7170395 -5.2420454 12.140322 -5.0959263 -1.3765007 -4.941366 -0.095364496 -0.33074766 0.70536417 0.8904568 1.4018633 0.13910274 -1.8587399 -0.988829 -0.58967024 -8.678136 -7.692225 -1.8707658 6.218073 4.8159037 0.9478403 -7.31392 2.1489484 1.327108 -4.75822 0.14686428 -2.5175233 -0.3411665 10.420174 -5.680125 -0.32128763 -0.44300815 5.349284 6.9901524 5.2388196 1.5107572 -4.773143 -2.362601 8.596017 -11.0749855 8.9302635 4.7479577 -7.1662545 3.7371652 2.7683291 2.2445495 -9.543145 5.3753567 12.0917225 5.5174193 0.59242046 -2.4231286 2.1861422 10.253752 -2.8295543 -2.6736429 -1.4294822 5.8419046 9.522408 -4.5363135 -1.0981715 3.1598973 -6.6412725 -0.09807749 6.474752 -2.4617677 -12.086498 3.4405115 -3.208515 2.117207 6.7650976 0.7279275 2.9215598 -8.589651 -7.039261 0.34407535 -2.7744448 -4.5220923 8.437238 -3.7436602 12.124968 7.032308 -4.434911 -4.281221 1.1986601 3.7431378 6.211162 -2.536464 0.7118506 -1.2100867 3.519852 3.1910763 -4.416444 2.7151613 2.8590007 0.24971548 -8.039996 -3.4404962 3.7733662 -1.8397833 -4.1964903 2.4886878 2.5501027 1.2438616 3.11767 -2.1644435 0.787761 1.1494911 -5.099296 -0.6549286 2.7439008 -3.1561842 0.023361385 0.55240726 2.3286278 -5.7261167 1.6422282 5.938127 1.7723603 0.31513396 -1.2494278 -2.009356 3.1440861 3.436688 -3.0590992 3.0368013 -0.5175081 -2.5010662 2.8892932 3.4784713 0.9532472 3.6032696 -3.3916185 -3.173559 4.0579915 -9.368477 -5.7758927 -1.7788377 -4.520851 -3.6845376 6.2796 -3.6835501 2.3370311 -3.5301769 4.0954957 7.6055937 3.693457 -0.7869896 -2.4029603 -0.15811655 -1.4518638 2.3042448 -2.4074042 -2.9496071 -0.106512085 -8.554095 -6.9654627 0.05085522 1.799486 -1.3650453 5.0454307 -0.1967481 -4.9700766 -1.212338 1.6697284 5.5826883 5.8566813 0.7756524 -3.7345119 0.7941198 4.1482015 -7.7757382 0.5053983 -6.8166337 -2.9082007 -4.7443304 -4.400093 4.3473864 -7.278668 -1.0462859 -3.5169408 0.13451758 1.5641284 6.670277 3.9155447 -5.994076 0.52114886 8.840908 12.629482 -1.9400032 4.9493575 3.7774842 0.85674596 -1.6564436 -12.094241 -6.434974 -7.11124 8.736979 5.3135715 -6.0317526 0.56968087 -1.6161501 8.96273 1.2990891 0.37959445 0.36307922 11.250014 -3.0241768 3.3969972 -6.220218 1.2943001 -3.0600111 1.4166416 7.284006	8-O-methyldihydrosterigmatocystin is a sterigmatocystin that is the 8-O-methyl derivative of dihydrosterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a dihydrosterigmatocystin.
9796304	1.9121574 4.004507 0.7136177 -5.6735835 0.18820807 -4.6885505 -2.004567 4.6237793 -5.1019344 3.8152208 4.9938884 -7.482112 2.165182 -1.6731457 -1.061665 -3.1474607 -0.049171895 4.395568 -8.8301325 0.4997154 -4.2326765 -4.014526 0.14088331 -10.958405 -2.9794695 5.828351 1.3321556 7.5995145 -4.988428 -4.918205 0.5566232 -4.157267 -0.6603926 5.3711195 6.9441323 6.0387325 -3.4718635 10.179032 -1.9466594 6.699323 -1.2081982 -7.1186275 -0.80619025 -1.7806793 -8.241689 1.3686228 -1.7921507 2.6842356 -1.4446768 5.4337287 5.83043 3.8317509 4.876902 5.111528 3.674829 -5.307131 0.68261576 -0.08427721 1.2037535 -3.1729307 -1.3321607 -9.143544 1.2189356 10.958938 3.936462 1.4507506 0.6729044 -1.1501648 2.715712 -2.8000941 1.4150429 -0.9397094 -4.216271 3.9439855 -1.9368234 0.8050792 -1.3699212 5.2239695 2.1633 1.4493436 -5.929375 -1.0758001 1.2167834 6.581069 1.7952302 -1.8261557 1.5649018 2.266777 10.326198 -4.8571906 2.2976198 3.95714 5.1868215 -0.96797335 0.29381403 -0.16435808 0.3598717 -0.23823632 2.691144 5.343696 4.348551 3.5466862 -4.981749 -1.9245545 -6.128207 4.262766 -0.6205201 2.3754237 3.0017722 6.6834774 -4.2481675 3.0656867 -7.4644513 -1.7910712 0.05123341 -0.9240396 -2.2492998 4.654644 5.5859957 8.709725 9.520155 3.3062048 -3.7529023 -0.5708766 3.5812337 -12.26675 6.373411 10.382229 -1.4251915 5.149116 9.903524 -4.9996986 -4.1659803 3.1437578 6.7108965 -2.5721376 2.7349663 1.7186143 12.155567 -0.020312041 -5.4152203 1.2585473 0.783883 4.7799034 9.229954 -13.535717 -4.3075814 7.8892612 -6.756767 0.9458959 0.89859754 -1.1926175 -7.354595 3.03933 -2.6832497 2.7207823 5.012695 8.063315 11.694591 -0.6600066 -8.887917 3.0575693 -3.5548794 -5.9835777 6.042011 0.5492408 5.2556524 7.6534114 -3.9961731 5.3589187 2.3795905 8.060558 -0.54280794 1.2721723 -2.151603 -0.24977386 12.0085945 4.9879413 -10.085346 -10.523917 1.4320561 0.5691888 -5.19469 1.5008386 6.8009934 4.1281424 -2.6046286 -0.35248378 5.0301485 7.289639 2.2302022 10.965177 -1.4883988 -1.9042856 0.40035242 2.44737 2.0645132 5.1642976 4.222996 1.0057269 -4.698493 0.5181229 2.7324271 2.0101278 1.4226013 -6.0491667 0.8369841 -0.6000162 1.8216149 0.65380496 -2.464732 0.24600314 4.240247 -7.427163 1.7999777 -1.8033445 -5.431973 -2.8288012 7.5352125 -3.8741598 -3.4639876 6.304495 -4.6095715 4.593869 -15.297383 2.2066932 -5.471684 0.86445284 -5.2864947 6.3632536 1.2248663 2.1652489 -3.690284 -3.48762 1.3399405 -0.32658428 8.397176 -0.6694742 -4.609929 -1.2748343 -2.0390184 -1.9664217 2.5297065 -1.4081199 2.5894508 2.7041285 0.68582356 -2.1851306 -4.380435 7.139805 6.1017756 -0.24446416 -1.4197987 3.3254852 0.98851275 -3.1924105 6.3305244 -5.858345 -5.3934307 -2.804557 1.5615908 -5.0425463 -1.8820779 -3.5140884 3.4582026 0.93574876 2.9442577 -4.8306756 6.9845757 -3.2636552 -3.5200415 -3.2619834 0.018118441 2.4501166 1.035887 9.235735 -3.197161 -2.4071488 5.633491 -4.1188574 -5.6759515 0.763971 -2.1933572 -0.8170555 7.8196216 3.546088 0.9544001 -1.5239073 5.9733915 5.8211017 6.6496096 1.031214 5.2082796 -1.5364056 2.0496101 -5.4795494 4.1166277 -0.21141393 3.5482528 3.6181018	2-hydroxyoleic acid is a 2-hydroxy fatty acid that is oleic acid which carries a hydroxy group at position 2. It is an orally bioavailable synthetic hydroxylated fatty acid which modulates the lipid content of cancer cell membranes and induces cell cycle arrest and apoptosis in several cancer cell lines. It has a role as an antineoplastic agent, an apoptosis inducer and an antihypertensive agent. It is a 2-hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an oleic acid. It is a conjugate acid of a 2-hydroxyoleate.
30819	-0.3766139 6.0121975 -1.3132545 -2.4852161 1.4397086 -7.368532 -1.1549911 4.163962 -1.7450733 1.5362602 4.810587 -6.2364635 0.46286532 4.102996 0.5374274 -1.3767344 0.14920235 0.26150012 -9.195794 5.648783 -5.901268 -4.3484907 -3.6651247 -4.826508 -2.1240504 0.82558334 -0.5767608 3.7976947 -2.9879165 -3.2599988 -0.7038187 -0.18045397 3.255654 2.5247562 1.8324964 3.3461168 0.87203467 3.3746908 0.5189516 1.6895945 -3.236613 2.3397636 -0.7872715 -3.2028174 -4.916004 -0.7267901 3.7814128 -1.1370853 -2.058672 2.1517878 5.492435 0.8265367 1.0198213 2.7924995 2.4102764 -1.2306123 -1.2359768 -2.1943283 -3.3391845 -2.181277 -1.4823118 -2.2246988 2.5296485 4.864819 -2.2222753 3.3217466 0.16376479 0.05601716 0.50339663 2.411043 0.4836446 3.236915 -4.0385785 2.1258538 -1.2922806 -0.17348096 -3.8710456 3.348407 1.6289626 4.411586 -0.7057522 -3.2137766 0.04301171 -0.05296272 -0.49968863 -1.7701033 2.5393038 1.1949815 4.962485 -1.399842 -1.223486 -3.0763762 0.058928993 0.85761476 -0.44676754 0.65895355 3.2405703 -1.5295144 -2.8374648 0.28932485 2.167109 1.3744849 -4.690992 -2.85111 0.57335055 -1.0494266 0.8193817 -1.8397356 1.375668 2.8591526 -3.136685 -4.0561414 -3.3929076 -0.5956419 3.376159 -1.8451769 3.0577712 0.78467345 2.110832 3.1581614 1.388064 0.22282645 -8.123288 -0.31135857 3.8998258 -4.0801005 5.3302317 6.5283976 -0.5279145 0.89391917 5.2725625 2.2142274 -5.068218 3.0450027 6.567014 1.1265275 0.599484 -1.9962126 5.7665286 1.7824668 -0.49996313 0.91044444 0.3265813 3.7821836 9.369389 -6.9288163 -1.789121 4.468218 -4.9236364 2.8846023 6.9853883 -2.1482267 -8.398349 0.32787555 -1.4202931 2.9303288 5.921668 3.7658741 3.488926 -3.6321673 -2.790752 0.39774755 -4.1595774 -2.8184407 3.0870001 -4.4895463 10.10721 2.4256647 -3.0613492 -1.8423537 0.92721164 2.5610604 4.701976 -1.4175788 0.3761715 -2.62628 8.697687 0.9593003 -3.5767734 -2.5869174 3.7493844 -1.5259893 -5.3643913 -0.9893903 5.1790433 2.2116342 -2.3715472 -0.56096685 0.5885755 -0.12795484 5.986537 2.3476212 2.2381332 -3.9303517 -3.2612145 1.2355788 2.0043836 0.90248907 -1.6099552 -2.28048 -4.10424 -5.333177 2.7085843 1.7712187 2.085056 1.2301797 0.6772639 0.2100682 5.4651155 4.237391 -0.038977534 3.2137575 0.27540177 1.1635936 2.5359228 1.8002385 -4.164393 3.0907495 4.160204 -1.5701792 -1.6841781 -3.9894392 -4.3817577 1.6415429 -5.9974985 -0.9544178 0.7069203 -0.19507128 -1.954819 -0.31277275 0.9579147 7.0742893 -1.5418689 -1.6859398 -2.0810964 -0.042485356 1.2751046 -1.0759251 -0.43458146 -0.7542384 0.7074858 -1.5459262 -0.4260201 -0.15893325 1.565386 -3.3747962 -0.54325926 -1.4817555 -2.0560503 0.8707009 1.8333565 3.3803375 0.77002585 0.71048874 -3.1710532 1.1113824 2.5697494 -5.6098585 0.53818184 -1.272161 -1.1912895 -3.182104 -2.0187168 0.9780033 -0.95539474 -1.0849103 2.2476044 -0.14082108 1.4559941 -0.391829 -0.026887946 0.7121407 2.0274646 1.862993 8.275006 -0.61396176 0.42524529 -0.7121928 -0.63128054 -0.4716619 -2.7801921 -6.3689613 -4.0249224 3.6051652 3.9860978 -3.859765 3.6355026 -0.4341964 3.435238 -1.0498165 3.9571276 -2.0316222 4.432055 -2.9088764 0.10565004 -3.3084846 -0.38713998 1.5302298 2.6674027 3.7272797	O(4)-phospho-L-tyrosine is a non-proteinogenic L-alpha-amino acid that is L-tyrosine phosphorylated at the phenolic hydroxy group. It has a role as an Escherichia coli metabolite and an immunogen. It is a L-tyrosine derivative, an O(4)-phosphotyrosine and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of an O(4)-phosphonato-L-tyrosine(2-). It is an enantiomer of an O(4)-phospho-D-tyrosine.
13765	7.492493 5.057005 -0.9534269 -2.2791 -3.5540023 -1.9406215 -7.29762 -1.4791558 0.32082152 7.3216968 6.2947345 -4.303465 -1.0103228 10.173483 1.1604373 1.6662483 9.590192 -1.0985448 -4.7291265 5.6635675 -5.4044094 -6.0319543 -9.301342 -0.7062837 -7.1663446 1.9531947 -0.36224025 12.375116 0.116294146 -4.302884 2.3540533 1.2799387 -1.6957514 4.233607 9.463873 -2.9085305 -0.71928626 4.9268885 -4.5750966 -0.6986711 -6.7198586 2.1933262 11.423506 0.14433086 1.1688756 -2.4710004 2.6961603 -3.0065267 -3.5908413 3.2138743 5.1021304 -5.2963824 2.4191058 -1.5314046 0.8409812 6.7787075 0.22936493 6.386567 -2.2803025 0.83198124 6.1465487 -6.281596 -3.798047 10.844862 -0.82572305 -2.5949862 1.0102749 2.5890481 2.2021022 -2.2028694 -5.191731 0.77169716 -2.2232902 -1.5817713 5.695449 -4.3465204 0.53825444 9.489344 4.041919 3.6199324 -2.6870763 -1.8529704 -0.08551377 7.53402 2.5080094 -7.8655677 4.2346344 -4.641894 12.712873 -4.9617558 4.9249315 -1.3376203 -3.5390782 1.739166 -3.3971913 5.7689724 -2.7518837 0.029895063 -4.0891047 -0.6089255 1.2677796 -8.759925 -8.352742 1.1742437 5.961386 3.8619163 -5.3422246 -7.1558123 -6.426377 7.2063627 -5.6418567 2.1966665 5.446291 0.4565581 7.3775067 -4.9532547 -0.6904642 -0.95769215 4.9635305 6.179343 1.1569052 2.9959278 -3.6655123 -1.6326516 7.7532253 -9.11072 7.788412 2.9934103 -2.476593 8.193771 3.0001585 1.6138767 -9.978553 2.6696026 8.068768 3.7034984 6.1802106 3.0322554 6.4002686 5.747833 -3.9301286 0.77773106 0.7875416 3.0861716 -1.99702 -3.660678 -4.7099657 5.260349 -3.1938806 1.7904645 -4.781743 -1.3174565 -4.46416 1.9048302 3.7169673 -1.8829222 4.1006875 3.5443218 4.5223174 -2.5292377 -5.4090285 0.6888483 -7.08227 -3.5370557 -9.711009 -2.6779938 6.7937546 1.2184775 -3.6439044 -2.191155 -1.3170232 2.4402475 1.2555442 0.046978652 -2.9896429 -0.90248215 -1.8436955 6.205914 -1.8423194 3.666559 -2.0950441 5.697185 -6.7112384 -0.5177128 6.0104876 -1.1263598 -1.154635 0.6198684 0.50894606 2.2708304 5.6243153 5.3481 4.152366 -4.802207 1.6653209 1.7784997 5.5374913 -0.6679994 1.9324841 4.2432256 4.8386717 -0.1243774 4.588772 6.5855627 5.6591253 5.411769 3.4680338 -0.42756948 -0.07908152 6.9014416 0.25648707 -2.1410415 -3.888137 -5.5422306 3.1024935 2.2976654 0.80044264 -5.445926 -1.8017051 1.8982191 5.528201 -4.973588 -2.8432102 -1.0581908 1.9090899 -6.4956226 -2.6229284 -1.239272 0.37675583 3.8575785 -2.360314 -3.5789168 6.1860986 -1.5387133 2.728291 4.434608 1.3369758 1.9591885 0.07184457 -6.290074 -4.856582 -3.0799646 -4.1745424 2.7537925 -6.1288085 -2.285192 0.42905432 5.3690667 -1.8271201 -4.949819 2.2810512 1.4340819 0.6885263 2.8605154 -0.20548336 6.5311775 4.670685 -3.233263 1.3505462 -0.53248125 -6.358525 2.8695815 -5.3214703 -1.3208983 -5.6431594 -5.380177 0.60836375 -3.678798 5.0567966 0.0548904 -0.62584317 -1.5006695 -4.348662 6.6843596 6.1988397 -4.5932317 -2.851536 -0.85635686 -3.1835928 -6.6399264 -9.174348 -4.761721 -1.3422822 1.6494128 -0.2048427 -7.4216967 -9.743817 -1.9799219 6.743365 3.933499 1.1157137 -1.3913842 10.378796 1.1666187 -2.1533484 -8.776194 2.1264825 -3.397139 0.4898182 6.07548	Ethylestrenol is a 17beta-hydroxy steroid that is estrane containing a double bond between positions 4 and 5 and substituted by an ethyl group and a hydroxy group at the 17alpha and 17beta positions, respectively. It is an anabolic steroid that has little androgenic effect and only slight progestational activity. It has been used to promote growth in boys with delayed bone growth. It has a role as an anabolic agent. It is a tertiary alcohol and a 17beta-hydroxy steroid.
10868	7.339313 3.338725 -2.5396056 -0.8922773 -3.247021 3.540196 -5.991354 -0.1854952 -5.4541087 5.684367 3.8389719 -3.7419176 -0.118781954 3.2830143 -2.4453056 1.7666152 7.2315855 0.2965011 -1.6459148 3.0051942 -2.2202551 2.7743733 -6.876278 -0.26114577 -4.608996 0.86521447 0.5756438 8.301531 -0.94516224 -2.336652 1.9350554 3.8353171 -1.3717638 3.916232 6.82015 -4.1982055 -0.5720342 0.37994748 -0.076091096 -0.79399544 -6.272836 1.1089376 7.2330875 3.0082889 -0.7576716 -0.76593554 3.2350452 -3.851919 -5.719677 0.10700388 4.7092586 -0.48655182 -0.9329128 -1.0738236 0.014277075 4.534419 0.22629441 4.627773 -2.5415566 0.2812633 5.8335614 -5.0120797 -1.7251738 6.0108852 0.81406075 1.843908 -0.22237155 1.6263726 2.6128287 -2.1594992 -1.5667892 1.9153284 -0.3600288 -1.3015952 1.9089705 -2.9761238 0.63551855 7.280508 2.6946442 3.7168238 -5.0602202 -3.2709928 -2.0714366 8.557984 2.4246652 -5.934433 2.533251 -3.5703697 10.750068 -4.111731 2.3566449 -2.9139225 -4.2739806 3.4180036 -2.9617677 5.5727725 -2.9951844 -3.9416184 -1.9392252 2.0081773 0.8558178 -4.8092804 -5.9017043 0.45175534 4.261737 2.3220313 -4.722612 -3.3946617 -4.963196 6.0142817 -3.9510736 2.8182263 4.209465 1.1539586 5.4097805 -4.3493958 -0.71387255 -0.6626201 4.1759105 4.3403244 -1.567029 0.53256536 -2.0965397 -2.144223 4.261096 -4.137314 5.533867 2.1424487 1.2850741 5.417928 1.9781349 1.541731 -7.440583 4.743773 3.8193617 -1.5946321 4.3869157 0.53402406 1.569903 2.5920434 -0.1890388 -0.17933303 3.20416 3.3996546 -0.47211093 -0.048484 -5.4555984 7.914606 -1.0731407 1.5186689 -3.796338 0.55607694 0.995787 0.55917275 2.3824172 -2.2266715 0.6776537 2.2431858 2.5784643 -0.5918832 -3.343345 -1.0764711 -7.3033476 -1.63574 -5.9672413 -4.9454026 5.618054 2.2582235 1.1833125 -3.4607925 -5.040358 -0.665726 2.3199286 -1.8465754 -1.8538342 -0.055408604 -3.0068018 2.4409885 -3.9997888 0.37595809 1.456243 2.8400872 -1.5838014 1.896495 3.2972298 0.46848404 2.9264143 -2.4989889 -1.2828459 2.3561985 5.728795 4.1894627 5.1744456 -3.454768 -3.6451523 2.5327785 0.8597975 -0.88239515 2.142217 2.4256642 4.821902 -0.07575723 2.4417844 4.1924496 4.5742927 4.239778 1.1997664 0.8118314 -0.7571564 6.155424 0.17564745 -1.2653869 -1.1736747 0.0022645537 4.3674545 1.899148 0.5746901 -6.032792 -1.8420982 2.4712698 4.8122797 -3.997575 -0.5297356 -4.587963 0.8237072 -2.1494973 -1.9529349 -3.6653802 -2.7847166 3.929825 -6.204539 -3.8151891 2.9238136 1.8801696 0.8502436 4.877593 -0.8103987 1.4540892 1.155125 -4.0561967 -2.8656182 -5.900632 -3.5213158 1.5920908 -6.2941446 0.030973867 3.684519 1.7180412 -2.805884 0.16452809 2.4423618 1.2394245 4.532792 2.3890717 -1.104352 6.207712 3.1252599 -4.9779553 -0.6257686 -2.954118 -5.0857506 3.265109 -3.6429899 -0.9032075 -4.966432 -3.5208154 -1.5040423 -1.803164 5.764857 4.377153 -2.2035122 -0.79953724 -1.9975443 4.030335 5.140586 -5.5072722 -3.9570484 -2.5487707 -2.9442093 -5.1372395 -5.8355527 -6.40403 -3.5092459 -0.8886074 0.377949 -5.317606 -3.9864256 -4.686307 2.7500756 2.9499955 0.46099293 -0.48584953 4.5888743 1.6071395 0.11772979 -5.566907 0.4752408 -0.60186327 -1.7974381 4.8136277	1,3-dicyclohexylcarbodiimide is a carbodiimide compound having a cyclohexyl substituent on both nitrogen atoms. It has a role as a peptide coupling reagent, an ATP synthase inhibitor and a cross-linking reagent.
155462	1.7752278 2.3057039 1.9420366 -9.026312 4.419855 -6.9306407 -4.141975 7.6856246 -7.4615808 3.7443542 7.4794493 -12.694978 2.45175 0.5283818 1.2641659 -3.9925 -1.1088607 6.90783 -11.720976 -0.66205853 -7.100707 -5.9537153 1.5675249 -17.826881 -0.38362908 9.805231 -0.09450346 10.6894245 -8.012968 -4.7132726 0.8139246 -5.6296268 0.61772466 6.617465 5.1063256 7.1047883 -6.09713 16.190973 -2.7574556 6.6804895 -3.8465717 -11.204852 0.22896318 -4.5339212 -9.136261 -1.5772432 -0.09643257 1.837201 0.9320363 10.157631 8.651978 4.441928 6.291826 7.130722 3.133949 -7.379222 -1.3133627 -3.5395641 0.83256483 -3.062009 -5.039277 -12.922345 -0.12583463 13.656374 9.262504 -1.0531594 -2.4878635 -1.6794156 1.8953943 -0.7512733 0.7775526 -3.5318909 -3.745513 7.645163 -3.1940472 -1.7456245 -1.4777946 9.874057 3.8283625 3.0105627 -5.985987 -2.8729799 0.7164541 6.8971534 2.4671342 -0.009347044 4.3505106 1.4459567 16.295738 -7.673656 3.187397 5.7015615 5.623275 -2.929618 2.1489944 -2.0114567 1.44743 0.5343852 3.1413703 9.878131 6.132059 3.103795 -7.7416005 -0.6761362 -7.4969788 7.327303 2.8901384 0.5299422 5.4591627 9.05851 -6.240292 6.709093 -8.6981325 -1.7938775 4.2280126 -3.6628056 0.632612 2.3349495 7.318601 13.431293 14.094913 4.6941433 -10.379262 -1.8778398 7.415764 -17.8322 7.12289 13.325431 1.7829816 5.676277 13.327754 -8.478193 -6.1303926 2.3002474 10.362487 -0.5469324 5.325603 2.4288604 15.077154 0.382834 -10.03077 1.5831785 -0.1836416 5.961643 15.140647 -18.567951 -6.6438107 10.89072 -11.214393 2.8521636 7.816967 -1.8895518 -11.18749 3.7179756 -8.709561 6.220171 8.077619 11.189845 14.481654 -2.982517 -9.808722 2.054861 -6.555235 -9.354449 11.758501 1.5250686 8.728565 11.218231 -3.8216636 5.7093477 3.877503 9.55168 0.6835833 -0.018713716 -1.626102 -2.090284 15.310145 4.4235525 -16.377388 -12.880545 3.6086233 1.4384228 -8.148367 -0.45442584 10.255664 4.4387417 -4.1414227 1.513836 5.3636775 11.850444 4.6842995 12.429951 -4.476299 -0.13715184 -3.9251375 1.3082826 0.92207134 7.156255 5.842477 0.53008354 -6.837745 -4.754686 4.5196295 3.4488394 0.11838895 -10.73959 0.14630482 -0.55889326 1.0526478 1.082113 -5.3976493 1.5655402 6.869817 -10.977192 1.6932621 -1.8617635 -9.132503 -0.06955743 8.37252 -6.1001554 -3.331152 2.090952 -7.996988 3.3524337 -22.071749 2.2079856 -2.746253 -2.1973197 -8.087028 5.8953724 0.2464757 5.549171 -4.8555527 -5.5239196 -1.6245316 1.1220183 10.883901 1.9886538 -2.3218791 1.6859714 -0.95018464 -6.043932 2.6644392 -2.1172113 3.975994 3.7127001 4.7108727 -3.5863483 -5.121943 8.703041 6.267558 1.2859623 -0.9793541 3.0823941 -0.50171065 -3.9024312 6.6307077 -10.277931 -8.117445 -7.8789806 1.3449866 -7.6706147 -3.2783256 -2.9426014 2.1893544 -0.8901328 0.32923314 -8.376318 8.326547 -0.22839253 -5.808894 -6.0703435 0.61376286 7.152055 3.0248806 10.033971 -3.5933244 -2.2483516 9.02539 -5.5647173 -8.175719 -5.5438695 -5.7884636 -1.2004217 12.052324 2.825326 4.0857086 -0.18020345 9.354389 6.9837317 8.784276 3.4193304 7.438038 0.47886133 4.4847136 -9.396627 8.543599 -3.1024206 4.9864106 6.853092	5-tricosylresorcinol is a 5-alkylresorcinol that is resorcinol which is substituted by a tricosyl group at position 5. It is found in wheat bran. It has a role as a plant metabolite and a bacterial metabolite.
93081	2.2318416 3.783593 -2.1442504 -0.9899652 -2.9223626 -1.7158082 -3.7737205 -2.7018104 0.012864605 3.9367733 1.8694223 -2.9128206 -1.1270353 8.390522 -0.014039695 1.7953312 6.5794644 -2.2632287 -5.1137056 3.5380082 -4.4917235 -4.6196356 -5.9619136 -0.1608093 -5.38596 0.51484764 -0.71721613 9.004071 1.0757822 -1.9289945 2.0522847 -0.1776554 -2.7812614 3.1517181 8.131857 -2.047672 -0.8997987 2.4609818 -3.9519842 -0.48085022 -2.9789 0.6020566 6.2657785 -1.7955457 -1.3370762 -5.851338 1.1400505 -1.0339515 -0.64378595 3.4176557 4.9483733 -2.2598372 2.242002 -0.09243746 1.7848895 4.3447604 -0.0015098602 4.5528708 -0.5708448 0.21293372 2.4821827 -4.2254276 -1.2731416 8.669507 -0.5775899 -0.40449494 2.4590771 2.5957706 2.5756295 -2.4691424 -3.3676968 3.4069302 -3.94838 -2.576833 2.6352556 -2.696611 -1.9571358 7.2615037 2.91734 4.2597575 -3.0289776 0.43013844 0.5843396 5.215726 1.623625 -4.495817 3.6699607 -3.4779947 9.385367 -3.305558 0.4230516 -0.33751675 -2.713481 1.187007 -3.6435905 3.766076 -1.4565592 2.252602 -1.8775305 -0.932688 2.8521664 -6.1006627 -4.7090254 0.44464326 4.2856545 2.3071828 -3.5727704 -4.211307 -3.1004825 4.617454 -2.9153829 -0.42891815 0.8082288 -0.011758864 4.358342 -4.0141773 0.11461579 -0.8405814 4.2332597 3.1600695 -0.30915594 2.3512535 -2.5692296 -0.45232677 4.5793724 -7.1346974 6.188628 1.4905969 -1.4595332 4.3305492 2.8403652 0.06539863 -8.029337 2.1129146 6.192833 1.1516758 2.207211 2.658842 5.5272183 3.2958798 -3.4902966 -0.5698934 -0.9749292 2.4275196 -0.5771215 -2.5445607 -2.883604 3.217318 -4.404898 -0.5028877 -4.1328416 -0.38738683 -5.879267 4.112596 3.6438441 -3.1051486 2.7170753 3.1753778 3.1426995 -3.3405383 -2.3527703 1.2141589 -2.776818 -3.219071 -6.522591 -0.3492689 5.090436 1.2408341 -1.5562668 -1.6674142 -1.9454842 3.0885117 0.010043532 0.686966 -2.8798738 -4.0325007 -0.5546227 4.488239 -1.659132 0.65658593 -0.82554734 3.5740352 -2.24834 -0.3155075 3.6555002 -2.0569704 -2.9283924 1.3657093 2.584928 2.2309535 5.028886 3.3885126 2.4742408 -4.012981 1.5175217 -0.276047 4.44905 0.30725875 2.4234657 3.164599 2.401482 0.5695831 3.250852 4.7956142 2.0416203 1.3158989 2.312702 -1.3674946 0.7566193 2.7473676 1.792706 -1.8577864 -2.4551282 -3.8616166 0.5164894 2.313574 0.83222246 -2.6199017 -0.084014945 1.2176673 2.3779645 -3.505437 -0.7823664 0.6409141 -2.1470268 -3.8849168 -2.7154856 0.15064135 -1.2287102 3.5896914 0.32035542 -1.1603606 3.7044191 -1.9010628 2.623826 1.8510634 1.7705129 0.50283295 -0.4175176 -4.4981265 -3.5624976 -0.09401682 -1.335402 0.8475087 -2.2325373 -1.5326495 -0.89030707 1.5988331 -1.2541704 -4.0803185 1.9630533 0.87023455 -1.5918798 2.6479282 1.0604894 4.2807603 2.9893143 -2.3168197 0.16534457 2.1779654 -4.5858693 2.1258652 -3.4573941 -1.3588531 -4.3639297 -1.4303949 0.6209832 -1.3493994 2.4754004 0.044065803 -2.4097092 -2.0231497 -3.0981188 2.7014542 3.0404735 -2.798499 -0.021749496 0.68386775 -1.9046792 -4.42152 -7.9860077 -2.4718592 -2.022179 2.35886 -0.22869058 -4.836786 -7.4622364 -1.5303327 4.591607 1.3242743 0.06458042 -1.4026418 7.906882 0.2014294 -2.7739835 -7.957936 0.44407612 -2.843627 -1.3523914 4.6802883	Beta-cubebene is a tricyclic sesquiterpene, a constituent of the leaf oil cubebene obtained from a variety of species of flowering plant. It has a role as a plant metabolite. It is a sesquiterpene and a carbotricyclic compound.
91857477	-3.0156384 5.680421 3.5641904 -0.651453 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561683 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769292 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575228 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169582 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144016 8.525611 17.333166 -4.002394 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398204 -1.6615164 -9.02425 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.631758 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	Alpha-D-GalpNAc-(1->3)-alpha-D-Galp is an amino disaccharide that is alpha-D-glactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-alpha-D-galactopyranoside. It is a member of acetamides, an amino disaccharide and a galactosamine oligosaccharide. It derives from an alpha-D-galactose and a N-acetyl-alpha-D-galactosamine.
11557800	3.8743546 4.91142 -2.286644 -0.97617406 -3.3500462 -2.5123138 -2.810467 0.88251436 0.905166 3.5035458 1.834932 -2.1227496 -2.22093 7.272234 -0.3874281 0.5355378 7.1432147 -0.11705753 -6.6194572 4.1123505 -3.7843518 -5.4998636 -5.6177473 -0.084775746 -4.6527514 1.2220379 1.1775687 7.363493 0.6017143 -2.5386395 2.2205572 0.5695783 0.64442563 4.65575 8.894803 -1.1246583 0.3081134 1.0093715 -2.1281183 -0.61604637 -4.3744683 2.4425714 5.833649 -0.567333 -0.43705672 -2.016504 2.112125 -0.66324794 -1.592746 4.203347 4.7625523 -0.80311656 2.3208997 -0.3953659 1.5327584 3.8492973 -0.8690358 2.748817 -1.8496304 1.081219 3.5200293 -2.8184552 -1.7961102 4.6471906 -1.4224694 0.25497022 1.5806917 5.156994 1.4460747 -2.3185349 -1.367597 0.8654643 -2.033852 -0.728292 2.7373817 -3.7938955 -2.8086305 8.70514 3.043519 3.1783524 -4.543471 -3.0375223 1.2448394 4.495562 2.9917743 -3.8807905 2.5573766 -3.9165723 8.336824 -5.3490767 1.0158486 -1.342154 -2.3488479 2.1854942 -2.4923863 3.57778 -0.4172272 0.792883 -0.58684355 -0.8781424 0.898252 -6.414686 -6.7558227 0.41276407 6.0007753 1.9775075 -3.5930004 -2.0745676 -2.8677454 2.8347306 -4.267734 0.8706 2.8798645 -0.7044952 6.508313 -5.156053 0.100008056 -0.33015496 5.497768 5.0649767 1.0354971 1.3154721 -4.356758 -2.8951852 4.575135 -6.3892307 7.277648 1.6154277 -2.8573713 5.52259 2.5545082 2.8792224 -8.434413 4.864166 10.535725 1.7874691 4.797897 1.3050603 3.763804 7.486179 -0.5332817 -1.1856661 -0.603037 3.9427695 2.9717019 -0.6859838 -4.247791 6.832571 -3.5289683 0.27527142 0.47927582 0.95858026 -6.7929187 2.3397427 0.1776642 -2.942041 6.2273474 1.5209936 3.4655468 -4.75306 -4.795131 1.462234 -5.8955894 -2.275278 -2.763314 -3.0042984 8.9306 3.8404434 -3.1862206 -3.486438 -1.2523962 3.581851 2.7341468 -0.7735218 -2.9041731 -0.9712552 -1.0377117 4.583184 -0.7304949 3.5125997 -1.0610703 0.2610191 -5.7583885 1.0514467 1.1075484 -2.7801914 1.4194133 -0.44279867 0.48505163 0.45600462 2.7123678 4.2135873 3.8043408 -0.5306827 -0.9165776 2.304984 2.4993339 -1.4871979 0.2214492 3.259162 2.770573 -2.5342867 2.3819332 6.5699506 1.9949579 3.6161752 0.584175 -0.99188626 0.41888747 4.435126 2.896161 -0.61873454 -0.5780376 -1.3734596 1.2014484 2.4325664 0.707165 -3.4128296 -1.8509681 -0.053897068 2.4594533 -4.6204576 -1.1349701 0.48852888 -0.17443132 -4.9690213 -2.6848848 -1.3940924 -0.8263356 0.53482795 -1.717435 -2.0717468 4.89376 1.4912136 -1.0728877 0.5952306 1.959018 0.96300673 -0.09258411 -4.513694 -3.8992233 -5.08644 -5.5473366 0.47077623 -0.599416 0.14755075 1.7063866 1.2279773 -1.7549965 -3.9997668 4.3729587 2.3151283 -0.17546996 3.8668587 0.269181 4.1302757 4.014987 -5.1598125 -1.1771685 -0.49559128 -5.4720025 1.1830916 -3.4532595 -0.013882228 -4.958171 -1.5625148 1.0566416 -1.9374559 4.7723613 3.5309277 0.8434726 -1.4001739 -1.3121867 2.5558922 3.8296633 -1.1740553 -1.6268877 -2.4246573 -0.886009 -2.9153183 -6.794205 -3.6435041 -0.84496987 2.5893998 1.6188968 -6.2308416 -5.4677734 -3.2219603 6.572014 3.3637593 -1.0255553 -2.4880786 7.382186 0.57872 -1.7261128 -7.9331274 2.205159 -3.782646 -1.1645479 5.028243	Pandangolide 1 is a hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1a. It has a role as a metabolite. It is a hexaketide, a secondary alpha-hydroxy ketone and a macrolide.
2236	-2.5088108 5.194791 -2.3110576 -1.7156855 0.24564745 -10.0634365 -8.713701 3.2846456 0.6429441 1.5485399 8.259181 -8.92223 -1.112411 10.934334 6.4662194 -1.2327384 4.607225 0.63323164 -12.257626 6.7240877 -4.3318357 -6.4007263 -1.50756 -6.3771524 -1.0199263 -1.303947 -2.6648707 8.741418 -1.8169154 -3.6937015 0.04036534 -4.060744 5.865174 4.0129294 1.3723943 6.0585775 0.75024426 5.196142 1.3185089 -0.17261715 -3.6927164 1.8892236 -0.271743 -4.9272075 2.9110038 -2.58781 9.489222 -6.1376324 -1.0710535 3.1854908 8.202584 -3.271906 4.6238723 6.647082 -0.08280416 -0.17283976 -5.23174 -4.402303 -6.153936 -1.3851552 0.5801626 -1.5571762 -3.5474167 2.8781514 -1.0998843 0.93587697 2.9968371 3.6774955 -0.1716848 3.0481133 1.7765001 -2.386395 0.15575378 0.74508655 -2.4879909 -3.9930117 -6.486706 10.571418 11.457218 6.2060294 0.0980746 -6.643341 -0.14001088 0.90692145 1.0797725 -3.2704973 -1.9677626 -3.5261211 9.346541 -1.2765816 -2.2057104 -4.8917847 -0.45708424 0.37388968 -0.77855444 2.2738442 2.9330678 -1.5277843 -5.031839 -0.2204154 -1.8201076 -5.9581656 -7.593689 -3.5597837 3.061117 1.5839812 0.92256296 -7.5918627 5.1844106 -0.0680318 -4.9854994 -1.3464202 -3.7286515 -0.37528318 8.629212 -4.272235 -1.5674863 -0.06610104 4.363103 7.626958 5.062784 -0.45801836 -5.362472 -3.0516536 9.405732 -8.003679 7.113437 7.5186524 -4.2818 2.1302402 1.383672 0.32791564 -9.667604 2.9076993 8.983396 6.560988 -0.498823 -7.478135 4.270204 8.3612 -1.0309659 -2.4533176 -2.4062018 5.475645 9.351502 -5.9730425 -0.5255319 2.6042986 -6.1988626 0.34157193 6.6480765 -3.7389631 -13.218048 0.5743388 -0.24398097 2.7390063 7.2112584 -0.64179826 0.12566826 -6.314303 -5.504679 0.114744194 -3.297557 -2.6838076 7.436592 -4.8179617 10.148767 5.828397 -6.1025257 -6.654858 1.1199023 2.1547487 7.5504284 -3.975367 3.4922574 -1.1448405 6.687938 4.3445783 -4.824293 2.4207754 5.1781116 -1.2172215 -8.7736435 -3.5138192 3.186175 -0.77918124 -7.584432 3.8232493 0.6010085 1.7349604 6.4547577 -1.7792118 -0.3878606 -0.71394205 -8.737675 -1.8817973 4.87126 -2.6457725 -2.0031276 -1.8313093 -0.32852763 -7.088423 2.681171 4.610426 0.3027481 0.47292843 1.175761 -2.9343061 5.9205003 4.9434767 -3.1982265 6.328863 -0.2279338 -0.14095819 6.36319 0.5940819 -1.6130396 1.7390686 -2.7712631 -2.2406523 3.6502173 -7.335708 -7.3023224 -4.3107686 -5.1014686 -3.549626 9.92175 -3.8663614 2.8432622 -6.2197714 3.71259 10.079316 2.836078 -0.9613288 -0.52297616 1.3270009 -4.0114245 2.2576566 0.3645092 -1.003633 1.5697908 -8.3324795 -6.4572124 1.7626284 1.5725652 -3.634327 7.0128665 1.5803422 -6.814813 1.4827081 3.1850078 7.0886407 7.8793473 -1.0470288 -7.0078545 -2.1167939 5.017745 -7.3187737 2.346057 -10.092389 -0.03512864 -6.203944 -4.131196 5.0705323 -8.627496 -0.8925388 -3.0616403 1.9548954 2.4115148 5.818513 4.217115 -3.0477026 4.002713 12.258487 12.90796 -5.115875 5.6055923 4.653989 0.38103762 -2.4297023 -12.20134 -6.519152 -7.2766857 7.3493185 6.088461 -6.052509 3.8942125 -1.2606535 5.8607726 -0.8009838 4.6180434 2.1573415 7.7691383 -4.6612463 4.8598785 -4.111885 0.012321234 -2.3507981 3.214376 6.5193844	Aristolochic acid is a monocarboxylic acid that is phenanthrene-1-carboxylic acid that is substituted by a methylenedioxy group at the 3,4 positions, by a methoxy group at position 8, and by a nitro group at position 10. It is the most abundant of the aristolochic acids and is found in almost all Aristolochia (birthworts or pipevines) species. It has been tried in a number of treatments for inflammatory disorders, mainly in Chinese and folk medicine. However, there is concern over their use as aristolochic acid is both carcinogenic and nephrotoxic. It has a role as a nephrotoxin, a carcinogenic agent, a mutagen, a toxin and a metabolite. It is a monocarboxylic acid, a C-nitro compound, a cyclic acetal, an organic heterotetracyclic compound and an aromatic ether.
2256	0.076345995 5.25401 -2.3387783 -4.8925204 1.4401956 0.13771063 -5.146327 1.7620127 -2.2680066 1.6673644 6.8057313 -5.4314995 0.6149154 4.9165244 1.0076467 -3.432638 -0.76443714 -1.0643779 -7.9871483 2.447165 -4.839938 -2.6530168 -1.3399237 -3.0746415 -4.5143065 0.7502714 0.67235565 4.397485 -0.35899597 -2.771389 2.1685948 -0.35806817 0.4038136 6.995101 3.9740474 4.9404244 0.75227255 1.3875091 1.9650131 -1.8602953 0.5126009 -0.76165056 -3.5240004 -2.4332137 -3.0780034 -2.0252953 4.5341864 -2.237271 1.3188862 5.3002872 3.2253122 1.5615342 3.837094 3.3007164 3.0009544 0.69553 0.7607436 -0.08263373 -3.6915486 -1.6520113 1.0762668 -2.0281947 3.382559 3.4265044 -1.209701 -1.3327035 2.4952319 3.0636778 -1.8780513 1.5857298 0.066274956 0.38072786 -6.648772 -1.2840544 -2.4528108 2.7101455 -2.105729 3.0732765 4.2681136 4.1273346 -1.6811812 -1.2617648 0.7090043 2.490252 -0.55470306 -0.6868591 -1.5602436 0.768989 5.768075 -2.3384604 -3.2674975 -2.7631721 0.23246287 0.96358293 0.7148405 3.2624588 -0.5877745 1.9264451 -0.47511414 3.2428749 0.7390908 -2.0723991 -3.4787803 -0.0736191 0.022710891 -0.90606505 -0.78032357 1.2776067 -1.0339394 3.590943 -5.285423 -3.7604716 -5.171775 -3.1557064 3.354181 -2.3857627 1.643936 4.5900583 0.30389917 5.2959633 4.304972 -2.3371198 -4.041844 -0.46799913 5.4443564 -2.7754529 9.900994 2.756219 -2.0636973 3.3787746 4.591886 -1.4300237 -7.2828994 4.0756063 4.1144915 0.088746674 -1.4051557 -0.85997236 6.3765893 3.1534808 -2.1850479 -3.8340056 -2.8313959 3.358396 1.0786842 -5.245111 -4.0567603 4.13549 -7.2458944 -0.45465857 2.6045783 -0.43531683 -7.182573 2.5216467 -0.41856933 -2.9490345 2.7848911 1.4267029 1.0277534 -4.7833204 -0.217071 -1.7620282 -6.29099 -3.0482354 2.8362951 -2.4884088 4.5475054 3.9580572 -0.93966436 -0.82389677 -0.7550845 -1.1020452 3.4273236 -1.121163 0.5315081 -2.3642938 2.8723269 1.3245744 -2.196219 -2.3030102 1.2671617 -0.22335497 1.2834549 1.1482242 3.6588616 1.0986234 -1.038442 3.4322226 0.5368326 0.46604893 4.8351903 0.77066416 -2.5095084 -2.425506 0.21086538 -1.7630793 -2.0407274 -1.9385319 2.1394992 -1.3874714 2.9542997 -3.5454895 1.7379265 3.4793596 -1.982717 1.9541544 -1.1963623 0.1050592 4.930274 -0.3383106 -2.5641077 3.825409 4.172451 4.2576804 1.4812344 4.6341624 0.27952233 2.2166998 -2.8602219 1.0522801 1.4280243 -8.594403 -4.258399 0.30604374 -4.931219 0.91820765 3.7706058 -6.165576 2.0204303 0.056454986 -2.0720758 2.7702796 -0.24414141 -4.048376 1.7643629 2.8531706 3.1141033 -0.099934414 2.9030502 1.9426814 0.64812696 -2.1472678 1.0252217 -1.4816517 0.118035085 1.4886069 2.9152794 0.041430876 -0.67454755 0.8260425 1.9087027 1.3357836 5.346639 0.88323814 -3.3298256 -1.7369353 2.9077044 -0.61804765 0.91821736 -2.4666698 0.84067017 0.1015508 -4.732469 4.163254 -1.1820096 2.3241491 -0.72961676 2.0682352 3.347506 2.639742 0.5809211 -1.1745183 2.2151082 2.0516906 7.236847 -4.925095 4.5103745 1.1304376 2.100329 0.1333105 -2.7267854 -2.105616 1.3734003 4.579352 4.187652 1.3119591 0.8625744 -1.0200235 0.94585663 -3.9481726 1.8558676 0.85911065 2.072753 -5.396184 0.22628517 -3.274412 -0.45643142 4.1613655 -2.9703653 -0.6991282	Atrazine is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6 while one of hydrogens of each amino group is replaced respectively by an ethyl and a propan-2-yl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine.
480860	-2.2451825 2.138701 -2.5963888 -3.6176805 -1.918381 -7.5468187 -6.651585 0.13068604 -1.3619952 3.1023946 9.643224 -8.856141 1.9363251 15.464779 8.038962 0.09394696 7.111068 -0.39553195 -13.711787 5.1502323 -1.3256831 -5.7037 -1.5242198 -8.006883 -1.260869 -2.0097318 -0.88102067 13.602918 -1.6427659 -1.0281296 2.927929 -1.889631 5.4684715 5.2350626 3.1820507 3.7623215 0.48487797 2.8911452 -0.19227825 -5.382471 -1.1024879 2.9255068 0.59723073 -7.9806857 2.656017 -5.9846888 8.0283575 -5.7387714 2.7638443 8.336556 6.5342584 -4.628334 5.509469 6.369398 0.48294806 3.6234143 -6.974794 -3.1794057 -4.8492904 -2.9215827 -2.1220372 -3.265706 -3.9652088 7.443492 -1.257236 -3.998346 2.7603114 0.5529716 0.98365045 3.6792681 3.2620504 0.47842944 -2.4228935 1.2524468 -0.9835131 -3.6166472 -9.887704 12.25019 9.245778 4.5505176 -1.4115403 -4.0867295 -1.5427713 1.1478186 2.2426245 -2.9664316 -1.3071573 -6.7351737 12.308009 -3.5735643 -2.4470499 -4.8877316 1.7502905 -0.7050934 0.9644236 3.0009844 2.1419191 1.0240093 -2.5870695 -2.0851002 2.3509963 -10.234005 -9.91134 -4.5892024 4.867403 5.0465865 -1.4569173 -6.584744 2.8766172 1.2494295 -4.0417895 -2.232836 -4.837349 -2.096487 7.9436417 -7.1005697 0.6596436 0.2965985 4.490184 7.8953295 5.2717075 1.842951 -0.6397542 -1.9907951e-05 9.178603 -12.036244 7.466298 6.7499433 -5.753341 4.054721 2.6915102 1.6160693 -12.019573 1.8677236 12.722784 5.996976 -0.46473598 0.022162497 7.9286866 9.749138 -5.960098 -1.8394787 -3.3383856 5.2807655 7.9796805 -11.679849 -2.1143022 -0.013309114 -9.357306 3.3218172 4.1826177 -2.1838357 -15.938273 4.586432 -1.2197855 2.5173378 7.85519 2.1983793 3.6866503 -9.247201 -8.704523 0.5596252 -1.821641 -5.2746577 6.5539684 -3.5115395 9.798042 7.8707285 -3.7071116 -4.4126725 1.0099972 4.736963 5.7223682 -1.2088182 -0.22855617 -2.6523454 5.478629 5.9122763 -5.387829 2.4393163 3.8352187 -0.60547906 -9.728005 -3.7020795 6.277536 -2.6010387 -5.5094337 1.5487366 0.36855885 3.1080034 3.545511 0.6389046 2.5412347 -0.46417564 -4.850315 0.64652187 5.237031 -4.341546 0.51930606 0.3138876 4.4222317 -5.265982 4.0492907 4.451898 0.3614356 -0.4226417 -1.4934103 -2.6183705 3.924581 2.810452 -3.2251425 5.216124 0.35764048 -4.476532 5.377097 2.3952136 1.8900777 2.5312781 -0.29387796 -2.0133126 4.957704 -6.0006156 -6.771965 0.14183171 -7.7190294 -1.7685078 5.208391 -2.0801318 0.36125562 -3.8851655 4.073728 7.4873767 2.05227 -3.7189116 -0.69358563 2.1830096 -3.1798422 0.628338 -2.2372026 -4.578636 0.31200173 -4.306053 -3.8964875 -1.0842197 0.039911047 -0.5669482 3.902552 0.5723174 -2.6869817 1.5323466 0.34998265 6.410275 4.4963946 1.6936489 -3.5007114 -2.0831065 3.2771404 -7.7377143 0.034915894 -5.2950974 -2.857972 -7.3048315 -6.5324216 3.857206 -9.261904 1.0780679 -1.2098024 2.900542 1.8063635 5.4595275 1.3947715 -5.152952 1.6843716 11.366489 9.534079 -3.987358 3.9817743 6.585441 2.4040961 -1.3119532 -13.881094 -3.9552732 -8.849634 6.814071 6.546108 -6.6460075 3.1438901 -0.6167933 9.8117075 1.7467812 2.963997 1.8965584 9.73352 -1.8121399 1.5223694 -6.499046 1.1436191 -3.1680682 2.3932853 6.326111	Glyasperin D is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4', methoxy groups at positions 5 and 7 and a prenyl group at position 6. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of hydroxyisoflavans, an aromatic ether and a methoxyisoflavan.
5975	-0.30448514 -0.10679686 0.04787751 0.46219745 -0.023868952 0.29233897 -0.57979816 -0.5883244 -0.03817924 0.40121025 0.22881407 -0.21665125 0.51224697 -0.0981504 -0.24410641 -0.48041558 0.44988105 0.18321407 -1.1242242 0.22069088 0.8586083 0.69840753 -0.49997783 -0.06811143 -0.27249858 -0.11061453 -0.5110606 0.008999871 -0.15691212 -0.398221 0.20638281 -0.052674256 0.102922454 0.47118422 0.70840514 -0.8442656 -0.15347421 0.5572143 0.7634429 -0.35165292 -0.069856584 -0.31296027 -0.4630835 0.033737168 -0.4503363 -0.38877422 0.09664677 -0.4060624 -0.7205338 -0.7193406 0.9248136 -0.17182352 0.2288925 0.4183936 -0.21663342 0.2890514 -0.23266 0.20827769 -0.17249702 -0.6666585 0.018787876 -0.2866263 -0.14757985 0.74910814 0.03356675 0.22758904 -0.020682916 0.008036144 -0.3180375 0.55904555 0.045980595 0.49011755 -1.0259793 -0.27476943 -0.8488377 0.21070561 -0.17234987 -0.5649632 0.45528212 0.7800835 0.21684839 0.2147378 -0.6841806 1.3442109 -0.639562 -0.5108192 0.33652794 -0.06132803 0.28437683 0.5653586 -0.37853855 -0.59572077 -0.40347552 -0.0437442 -0.29149148 -0.22509365 0.577117 -0.3703807 -0.16354457 0.4506501 1.3367947 0.12963419 -0.250398 0.44390747 -0.14225823 0.42277306 0.8351195 0.34982392 -0.079556055 0.62761974 0.13407522 0.4934055 0.3041289 -0.63823706 0.48642755 0.18683392 -0.0139955385 -0.27909943 0.0816837 0.1822681 0.2753394 -0.8448972 0.014767017 0.2931037 -0.004531428 -0.29565826 0.7422989 -0.22437492 0.16312176 0.4849194 -0.18907095 -0.6590034 -0.080151744 -0.1581184 0.3605756 -0.45644218 0.18931629 -0.3186551 0.16515002 0.074319065 -0.23068209 0.27246583 1.293055 -0.014888406 0.44683403 -0.16217896 -0.78270006 0.60650176 -0.9448265 -0.03931193 -0.35656697 -0.11350746 -0.051847093 0.41497397 0.4428654 0.30722475 -0.25592658 0.37744474 -0.32097647 0.47814748 0.44551706 0.14582407 0.40415663 0.52280647 0.30865586 -0.42732814 0.7733531 0.38666943 0.4081282 -0.5343796 -0.7255591 -0.027674839 0.44879788 -0.90168405 0.43710238 -0.41506493 0.5699035 -0.48972088 -0.31626606 -0.51785994 -0.17689957 0.072546765 0.42841533 -0.94726115 0.41572604 0.021193333 -1.2379249 -0.18663877 0.8288359 -0.083355 1.3422616 0.28649306 -0.55398816 -0.15869309 -0.30594045 0.1173949 0.69439846 -0.13456051 1.0947855 0.05352134 0.40676218 -0.13453776 0.48237517 0.22690633 0.11480408 -0.67264485 -0.034686714 -0.06728459 0.55149853 0.16680002 -0.57843906 1.2260002 0.1805909 -0.37772337 0.97577524 0.56090295 -0.40530884 1.1202321 0.73736715 0.3801805 0.57932293 -0.68822503 0.22555701 -0.19984871 -0.4703066 0.016007364 -0.27497733 -0.87019384 0.4777549 0.81910557 -0.19296232 1.0318825 -0.18357964 0.13200827 0.10194294 0.39698777 -0.49692845 0.121493794 -0.4349829 -0.27043042 0.8522136 -0.7561127 -0.21795526 -0.17936356 -0.514387 -0.3427546 0.18335758 -0.11191636 -0.6475499 0.36453348 -0.12432045 0.33302897 0.98239577 1.017306 0.24780324 0.62029314 0.34121817 -1.2801465 0.5907775 -0.33038455 -0.38824245 -0.19201477 -0.31809366 -1.0056546 0.17322484 -0.5860126 0.89419055 0.77843773 0.55187523 -0.42379993 0.16418391 -0.1449931 0.33035645 1.5786703 0.7206704 -0.375239 0.5417152 1.7011946 -0.3213819 -0.26730448 -0.64125144 -1.032293 -1.6423458 -0.051249344 0.3049581 -0.1461476 -0.5154177 0.08276068 -0.08000274 0.22114505 1.1263986 0.12863386 0.52833295 0.038469613 0.18553352 -0.5415207 -0.27374947 0.8521276 1.3358412 0.23260987	Cyanide is a pseudohalide anion that is the conjugate base of hydrogen cyanide. It has a role as an EC 1.9.3.1 (cytochrome c oxidase) inhibitor. It is a conjugate base of a hydrogen cyanide and a hydrogen isocyanide.
10661	-2.214321 3.3739033 -3.7840595 -0.14414729 -1.3563101 -2.277867 -2.3108966 3.190604 2.9111614 -1.2128775 2.7195132 -6.7503777 -0.49307606 9.530904 -0.050115213 -2.5299268 3.000415 1.2777321 -7.187274 3.3710823 -4.0679317 -0.35481435 -1.7876662 -1.5896007 -2.728516 -2.5160816 -0.11560593 3.6295564 -0.15993749 -3.578267 -0.061103076 -1.0478948 3.5328968 5.1275907 3.2782316 2.6318645 2.9586184 -0.89130944 0.6026031 -1.6612672 1.572959 0.9288045 -1.1133759 -3.31247 -4.0439143 0.5071125 4.1471767 -2.0652041 2.554936 -1.0297182 3.4978547 -1.31749 0.8852901 3.098948 -1.6235029 -1.0637791 -1.2266854 -4.3707 -5.175166 -2.78346 0.30149078 1.1546297 0.86771464 1.9561627 -2.8391848 0.4335258 0.0022836924 4.9692435 -0.7769779 2.0735674 0.27639723 0.02260992 -2.794134 -1.950932 -1.3202631 -1.1724775 -1.8940406 3.9514036 5.527406 4.7966394 -0.0072692856 -3.9133003 0.33156502 3.7046177 -2.0346768 -0.38546532 1.5366651 0.6664624 4.0210376 -5.0486827 -2.2591896 -2.0101838 2.1600425 -0.3906274 -2.0708625 4.117435 0.09728782 -0.013781726 -1.5253798 1.0999641 -0.7533035 -1.953438 -4.8466206 1.0409356 2.136178 -0.104317926 3.6105607 0.07596049 -2.8857787 3.5651264 -1.6572808 -1.5304372 -2.1059115 -3.9841712 5.2337394 -1.9385238 1.9208219 1.3105261 3.3393896 3.6649191 1.7538886 -2.493648 -5.361427 -0.056293495 2.4533837 -1.0064194 6.7373824 2.5476806 0.13519411 3.7760575 3.4798713 -0.31785637 -7.070006 2.7523353 8.073614 0.48751637 3.0698104 -0.27241752 3.5590625 5.954123 0.7289571 -1.8083359 0.6295036 3.6932735 5.4997315 -0.039506428 -3.2084618 5.0997725 -3.329657 -1.7928797 3.851153 -1.0147412 -10.312961 0.2608631 -2.0272107 -2.8270867 3.9248035 1.53205 0.4224582 -4.126472 -0.25342062 0.46433112 -7.748647 -1.4648627 1.6568596 -7.2466855 8.003541 2.8141527 -2.8674908 -1.8636186 -0.69762695 -0.31280306 6.4254136 -1.687337 2.2338421 -2.2607143 1.3761631 0.09725586 0.24520932 2.4958823 3.1739707 -1.3927698 -0.38909748 -2.1580217 4.2606573 -3.8949392 -3.544237 4.4829865 0.3084875 -1.1913608 7.4572277 0.5905845 -0.12581159 -1.9293933 -1.5274527 0.49721688 -0.4844458 -4.295795 -1.1761038 0.4914759 4.342916 -4.2725024 0.97398466 0.472295 0.71792245 4.166024 2.0494132 -4.117144 4.822134 0.78939956 0.09516564 4.6742887 3.1952453 6.3804393 3.2421803 2.5860758 1.3984671 3.0480208 -4.580874 0.079188645 1.725927 -10.216971 -2.7527232 -2.3156185 -3.5461814 -1.00418 2.4291925 -6.4683113 1.1631553 -3.9083693 0.37295082 3.4367406 0.22741209 -0.5793879 -0.1711266 -0.573199 0.843296 0.28426582 1.4872966 1.5377233 0.43554702 -7.874805 -4.2722855 0.20554118 0.2572667 -0.5754984 3.583681 1.2388407 -2.5969074 -0.41272414 4.119349 2.4039974 3.9115334 0.6676376 -3.8413153 0.5769124 2.1363456 -2.7220013 1.4530395 -3.497164 0.28072727 -2.346258 -5.2098637 2.974509 -4.151385 0.7249336 -1.3094623 1.6080602 0.87921107 1.7403296 3.7026553 -2.141164 0.54659915 4.741753 5.256633 -2.2113523 2.8724234 1.7570521 -2.245191 -3.373451 -4.4085097 -0.72751576 -3.1937335 3.2541695 1.1893924 -0.5164536 -0.64843494 0.1765526 0.2978567 -1.5397197 0.44996667 -0.54124665 5.2779098 -4.5058703 1.0724173 -2.0388637 -0.38223806 3.2998927 0.045218028 -0.053838253	8-chlorotheophylline is 1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine. It has a role as a central nervous system stimulant. It is a member of purines and an organochlorine compound. It is a conjugate acid of an 8-chlorotheophylline(1-).
94190	6.669365 10.00203 4.6880455 -13.358002 8.220173 -11.266125 -4.9713407 12.389823 -9.285934 6.732397 14.218884 -16.472195 3.1143894 -3.0363984 -3.103271 -10.030325 -4.344982 11.51749 -22.02978 -0.51902735 -11.343364 -9.406038 -0.2481327 -23.85346 -8.24809 15.774844 -1.0725017 18.856346 -12.777211 -13.452357 1.1905396 -11.051912 -3.3928092 11.066196 14.872284 12.421244 -10.037985 31.795801 -3.5683806 13.99572 -7.4647846 -16.480593 -3.6718948 -7.4679203 -22.680117 0.34062257 -1.7979923 4.9478307 -0.97020596 9.987399 17.622425 5.076927 13.368996 8.858601 13.345661 -16.451015 3.3660173 -4.107699 -2.13095 -7.9194217 -3.1635294 -22.468916 4.1690564 25.120405 11.43179 2.9708943 -0.31602833 -4.3775563 10.026423 -4.794479 -1.6747853 -1.6380908 -11.341923 13.983849 -3.2153804 2.5749543 -7.2050886 11.9216585 2.8882117 5.99258 -13.187807 -3.7659447 -0.51461875 12.4982 3.4274516 -0.38718718 10.645772 9.037988 25.930109 -11.340654 2.8247333 13.034207 13.201184 -3.3500674 -1.7024803 -0.4614858 8.728556 -1.6165628 13.6271715 15.761136 12.553049 10.501149 -8.580839 -0.9760338 -22.466908 8.939312 4.740143 -2.386194 8.784653 22.559933 -11.676668 9.456974 -18.828062 -2.6983724 6.855698 4.690015 -3.5649748 6.6513066 12.400102 17.196442 25.664759 5.8115845 -17.465328 -0.93224823 8.308415 -36.370296 19.321238 25.178413 4.820258 16.356386 23.346663 -15.055077 -9.782983 10.226121 15.481215 -1.7704366 11.303986 6.884428 29.195335 0.77661943 -14.42588 3.1219943 -0.3781815 9.199089 26.093859 -31.078526 -7.5038204 25.627497 -18.03558 3.3074498 9.472432 1.2368648 -17.615505 4.39932 -12.193847 10.310628 12.26226 24.133522 32.80173 -2.2219076 -20.293058 7.067498 -14.967071 -16.08916 17.701324 -0.0055056745 13.025255 21.236626 -11.441075 16.540648 13.813789 21.588823 -2.1614072 3.164919 -5.1806016 -2.534584 33.172104 10.526789 -23.579098 -27.14537 3.1115267 4.1543884 -10.954819 -1.8817513 14.984544 9.396456 -6.559724 3.7204118 9.457127 17.314468 8.179829 29.47299 -4.912109 -2.2677023 -1.8937777 0.6454733 1.9457371 15.00775 8.465515 3.8498323 -17.615343 -3.6289105 7.355032 7.9006114 6.6555557 -12.520191 2.0509777 0.7238958 1.8150437 4.8292623 -10.646724 -3.6708658 8.88584 -17.842655 -2.7709305 0.4004508 -13.489927 -0.22520863 22.144152 -6.1534185 -7.4976215 12.018834 -12.174798 8.50084 -36.784016 1.2303703 -11.285166 0.25568378 -11.138552 13.714636 3.6081967 7.428816 -12.166181 -12.497649 3.979299 2.2214587 25.78932 -0.2769507 -10.780687 2.2078025 -1.1045642 -4.4833827 8.095372 -7.513421 8.4482765 5.7654605 5.0984373 -3.92156 -5.9456525 14.451817 9.929414 0.72039115 -0.64057696 1.8029547 2.8495438 -4.169234 10.924161 -16.5475 -13.406415 -9.820563 5.7654033 -12.042279 -0.204669 -11.65985 17.13538 -1.3177923 0.30135384 -13.969592 15.289142 -7.3735824 -11.709201 -6.1402745 7.3805547 4.3836594 5.6006103 24.238544 -8.403869 -13.074116 14.667447 -8.683733 -7.0867596 -5.414273 -9.290328 -4.598109 17.654848 7.648901 6.509737 -4.5323267 11.4478 8.566016 19.706245 7.0627284 13.30255 -2.8222382 11.179507 -16.66225 6.403175 2.7661943 9.682674 12.870231	1,2-distearoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:0 in which both phosphatidyl acyl groups are specified as stearoyl (octadecanoyl). It derives from an octadecanoic acid.
53262823	-2.9098997 3.858226 -1.3330774 -4.2003546 -1.6242086 -7.5594954 -6.585842 0.4244759 -2.3563743 2.409315 8.739665 -7.880778 3.2249637 11.4473 6.488028 1.154711 5.884308 0.46972278 -12.331228 6.377536 -3.4018576 -4.4762692 2.302843 -7.2457848 -0.73207635 -2.540243 -0.63239026 9.817519 -2.9245372 -2.7861109 0.48858333 -2.9281614 2.6944685 5.729203 1.5927742 4.8251295 0.034283392 4.04574 0.5089603 -0.31818098 -2.066777 1.6813954 0.032285362 -6.3150167 1.9154028 -4.7297106 6.5896125 -4.2902946 1.3487748 7.260023 7.2756886 -0.9121393 3.121873 3.7940555 -1.1615175 2.1398792 -5.258381 -2.2488601 -2.394433 -1.7338637 -4.3645887 -2.7541447 -2.5452313 5.567182 0.04206504 -2.2804797 1.8878554 0.95445585 1.0134971 3.4612315 3.3732247 2.3266318 -1.366043 2.0851834 -2.9983418 -3.0608768 -9.056901 10.207753 8.3686495 9.610154 -0.45526552 -4.5905323 -0.13368794 1.4302634 1.7494044 -3.1521356 -2.8548894 -2.993106 11.264863 -2.3029902 -2.7488048 -4.259369 0.66383225 2.6595724 2.72229 2.5742474 1.9674351 -0.11894019 -4.840844 -0.55119455 1.5714917 -6.746973 -7.7249455 -3.9599848 3.2136555 2.0601075 -1.7806605 -6.961373 2.1780455 0.3497089 -3.878214 -4.9340105 -5.395186 0.022387847 5.830451 -2.6902483 1.0682732 -0.6114758 1.5814537 4.6406794 4.0959945 -0.59449613 -4.922757 -2.2325418 7.681045 -8.206471 5.2643723 4.8847766 -3.955735 1.031455 2.7405329 -0.69288695 -9.817519 0.37905616 7.937199 4.482311 -3.1289258 -2.9609144 5.431635 6.027504 -5.128077 -1.9011066 -2.6940324 2.42656 10.061772 -9.097494 -2.327114 1.1892544 -6.6238756 3.1595156 6.151276 -2.739436 -14.0369835 4.8565006 -0.8646703 3.5710757 4.859998 2.5081465 1.3031573 -7.3376427 -3.5623891 0.6118351 -0.9894339 -3.5359657 6.8993597 -3.3268206 10.335244 5.759624 -3.3990333 -3.2463589 -0.313815 2.5006616 4.7075253 -1.5995654 3.019873 -1.6466783 5.8979816 1.9331139 -4.3536034 1.0557487 5.8402076 -2.1364148 -7.1912374 -2.7340474 5.8849516 -2.6447537 -9.022348 3.0450816 0.36758405 3.2582946 4.9819627 0.116768606 1.5366344 -1.9156089 -6.0709033 0.1210769 5.926522 -2.5283961 0.32996583 -1.3543379 0.94793975 -5.7906337 3.9695916 3.2665942 -1.0601372 -1.1249866 -0.5313382 -1.6456504 6.0844684 3.2407095 -1.894505 6.1210866 -0.114509866 -1.5540674 3.9591916 -0.17892438 -2.748632 3.7657118 1.9924644 -2.890081 3.8592906 -4.627252 -4.8740396 0.5140151 -9.567091 -0.44034106 5.3227005 -1.2689915 -0.3922462 -3.9171398 4.8401957 9.5943165 1.5320606 -4.329934 -1.6111158 1.2984401 -1.5355436 0.5710012 -0.5551717 -2.7613423 0.8092077 -3.3634977 -1.3975842 -0.9503007 0.49952403 -1.8793095 1.5988727 -0.36058247 -3.0432985 2.8803928 1.5370541 6.2552156 3.4406407 -0.077740565 -2.8009741 -0.7546148 1.9594779 -5.7252045 1.3927015 -4.22298 -0.5903183 -4.5059757 -5.641094 1.5526302 -6.7583184 0.3002565 0.292287 1.0158219 1.9835559 3.7878828 1.7651724 -4.1659613 0.15554683 9.994491 8.289927 -4.389988 4.6520214 5.9339814 2.6379342 -1.8995497 -11.451054 -6.3633423 -7.389142 6.554638 6.5078387 -4.2279825 3.6737545 -1.2039351 6.04137 -0.14965484 2.2440195 1.9731299 7.84475 -2.8520882 1.58578 -3.9185195 1.7405229 -2.178157 1.9601644 5.71422	Pterolinus F is a benzoate ester that is methyl 2,5-dihydroxybenzoate substituted by a prop-2-en-1-yl group at position 4 which in turn is substituted by a 3-hydroxy-4-methoxyphenyl substituent at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is a member of hydroquinones, a benzoate ester and an aromatic ether.
123732	0.21750988 5.7463255 1.6558356 0.37000448 0.5241436 -9.904213 1.3735065 1.5502411 5.1545105 2.484004 0.9386486 -3.2152936 -4.1721306 4.5872836 1.8138036 -0.99413943 2.6210637 -2.4504962 -11.3244705 6.492688 -3.6874435 -6.7706923 -6.4952774 -2.0053132 -5.2169633 0.7980184 0.30457076 2.8698936 0.20064071 -2.0679386 0.38728034 0.3991956 1.8098948 3.9828432 8.189495 0.66452587 -0.81580025 4.308757 0.33216614 -1.1844187 -5.5577626 2.1676626 -1.6701274 -0.63868344 -3.2057314 0.9463507 0.9273525 1.845782 -0.46189764 7.065924 4.3579316 -1.4465857 3.9614613 0.8918606 6.63207 -0.4793772 -1.3923513 2.779023 -2.8540409 -2.4253345 1.7259662 -3.7993712 1.9877746 4.502827 -1.9678804 0.4018499 0.76397675 1.4213493 0.56903297 -2.5922632 0.3734721 3.171926 -5.3231297 2.7739134 1.008234 -1.5212967 -7.1669664 5.2696056 -0.97427243 1.0089488 -2.2358465 -3.3811507 -2.107197 0.3996907 0.6256769 -0.5028839 5.800034 1.208363 3.8533225 -2.0854075 -0.7019972 -0.61774844 0.71137327 0.11556701 -1.1508397 -1.5774813 5.5139503 0.69959235 1.421102 -1.2447344 4.8764877 1.3891449 -6.474612 -1.0494304 2.5578485 0.75788563 0.32239187 1.2170383 2.2169747 2.6576512 -4.2260036 0.96753794 1.612831 -0.8173846 6.468875 -3.7110808 -1.9757903 0.78287655 4.3275537 3.22205 4.8630376 1.4987359 -8.504144 -0.404931 2.0118186 -7.2696414 6.8666267 4.2033267 -4.8526864 4.3416734 0.80144846 2.3530378 -5.4596086 6.7321615 10.448107 1.353256 5.1018214 -1.0536753 7.3471327 6.0842443 -2.7951124 0.386275 1.2411745 2.3748636 10.296955 -4.222206 -3.6822238 8.248112 -6.6093316 2.1468377 5.845793 1.4532353 -6.429434 0.6248717 -0.8286853 3.8236911 8.488186 5.5971117 8.62591 -2.7179227 -6.539015 1.0886292 -5.636305 -0.664356 2.385226 -2.1578927 13.089329 2.414596 -4.510991 -0.45434725 4.1373243 5.7714806 4.4407845 -2.0379465 -1.581888 0.09476896 7.124448 4.4059973 0.7141426 0.40587455 -4.302976 0.52135307 -4.2666926 -0.26701802 2.2600036 -1.1708012 2.761486 -3.8395064 0.8384255 -1.2745826 3.32837 3.5664835 1.9155926 1.2961271 -0.66518646 4.225231 1.7506531 0.061862133 -1.3785458 0.19992512 -1.2877254 -1.2913114 4.2964005 5.62695 3.2371252 0.7077686 -1.3449156 0.74224406 1.348518 5.3872538 1.7150593 -0.32444105 -3.6791131 -1.2344178 -1.9325055 2.7435095 -1.2991489 1.9719191 4.0340185 -2.4840775 -2.9457526 -1.9999433 -0.002635926 4.617566 -1.4552512 -5.124589 -4.101443 1.0488786 1.3813275 0.5668627 0.16384755 1.9561502 0.39675158 1.7848903 -1.9476357 -0.4722411 5.525134 -1.1071949 -5.4274373 -2.7885478 -1.3656293 -0.7531989 -0.9191675 -0.7846013 4.975037 0.61290604 -1.0171018 -2.919718 0.18560052 -1.1531869 1.888725 1.2972054 -2.28628 1.913653 2.9658244 3.9576426 -0.48921257 -7.15472 -2.8384218 1.7911985 -3.5383425 -2.4369073 1.2824879 -0.0025884844 1.73997 -2.4222276 4.0822344 0.304306 2.8481715 -1.428961 0.22583668 1.7595247 1.3190845 -2.6488671 7.0818305 7.027504 -0.9752132 -5.1502485 1.8698573 2.4766285 2.2123659 -2.489086 -1.0487113 -0.5010617 3.6778696 -5.063078 -1.2292886 -2.3848014 4.556428 0.63406205 1.3809913 -3.6742861 6.465851 -1.2729244 1.4692051 -5.3060603 -1.8839092 -0.018882006 4.0194206 2.8476472	D-ribose 1-phosphate is a ribose monophosphate that is D-ribose substituted at position 1 by a phosphate group. It has a role as a metabolite. It derives from a D-ribose.
25156430	6.751033 7.9572287 -6.324569 -1.1401379 -3.5276704 -3.3103836 -10.388762 1.6961327 1.685219 8.945461 2.1351802 -2.9910216 1.539793 17.88216 3.1304178 -1.0683068 9.681921 -2.4994242 -8.024999 7.8265553 -5.2554703 -8.350218 -9.840035 -1.604729 -5.8096867 1.8405195 1.2157489 12.168724 0.5085641 -4.187556 1.6893317 -1.8064625 0.20293641 6.204181 8.915299 -0.37703803 2.5517075 3.174259 -5.011604 -1.1246758 -3.119893 3.3884645 12.191965 -0.5418913 0.5848708 -7.953772 4.0660415 -5.259709 -0.20378695 4.9309797 7.8327017 -4.9918942 5.878171 0.86984974 3.03697 4.323928 -0.2516454 1.50536 -0.7603656 1.9374429 5.079742 -4.2507486 -5.6962676 6.9870515 -1.7069438 -1.2670593 0.14823896 6.5917134 0.086022705 -1.5831459 1.7645153 2.992227 -1.9695963 -4.4560905 3.813557 -3.606033 -4.166378 8.545724 7.7654595 6.3358164 -3.1246262 -1.5282258 4.898902 6.5675507 1.4740794 -4.834848 3.2216191 -6.2383695 12.185899 -6.7515554 -1.0517998 0.8896162 -1.2249467 2.4533615 -3.8746054 2.5498877 -0.17701606 1.6518421 -4.5084605 -1.4465075 0.58714926 -10.719827 -8.464065 0.20518292 6.721213 2.2854733 -2.706847 -5.3212957 -1.3553756 0.3064641 -3.565761 0.9576615 1.1223267 -0.8829256 5.933283 -5.6364136 0.56466866 -1.6334766 7.4080014 5.212661 3.3078966 0.8194408 -1.84799 -4.099929 7.167783 -9.571839 8.195099 0.43892866 -3.7701912 7.264535 4.939544 3.5027757 -10.049424 1.4759744 11.577159 3.4564118 3.3510342 3.6533706 4.745941 10.36612 -1.9191797 -2.267096 -2.040155 4.3594565 3.4980044 -4.594037 -2.6494372 3.6640048 -8.160003 0.9673973 -1.0279891 -3.852537 -9.793703 3.6244261 3.2168462 -3.9822733 6.011638 4.27235 1.0553875 -5.300065 -5.908398 2.4163387 -5.486579 -3.8017857 -3.5324378 -1.3221804 5.253101 3.271302 -4.2687135 -3.8714237 -1.8376522 2.733003 3.3757656 0.91342413 -0.3397519 -2.1106737 -0.53349686 7.0804744 1.9773896 5.67428 2.4280457 5.0794 -4.489291 -2.6946294 3.3431435 -4.3253903 -6.5226026 1.3591883 1.920232 2.7010546 5.063902 3.2220736 1.0122275 -1.1918396 -2.8141785 1.0069926 2.8887072 -2.4933827 2.8641224 4.1039605 3.3480175 -6.9651213 4.0753207 6.5722623 0.83438903 2.3533494 1.8683003 -5.3061323 3.943368 4.459377 3.0129058 2.5394404 -1.5125352 -2.7895825 -0.53072244 3.4130147 -0.04614018 -2.3156247 -0.80896354 -4.4612455 3.0399663 -4.904561 -2.8623586 1.7268943 -3.3506134 -6.932771 -0.8875156 -2.3105233 -0.32860672 -0.31243932 2.5425448 1.1470569 9.098884 -4.1091824 2.925396 2.4614525 2.8465164 0.8322121 0.5739064 -6.4920454 -4.2706575 -5.540646 -5.716208 -0.093164094 -2.2842345 -2.192537 2.5015833 1.9531845 -2.3651218 -6.9212136 1.4859014 7.2188444 -0.08511932 2.2362306 2.2397556 3.5717902 7.625524 -5.696152 0.47029075 -1.2430664 -6.0688133 2.2508628 -6.5549016 -3.416251 -10.860913 -3.6984723 2.589971 -2.4412935 1.102314 3.2869422 -1.3238753 0.5030968 -2.5912752 6.979943 1.9858859 -8.020545 2.8732095 3.4827023 0.41081583 -4.1144476 -12.20632 -2.2269366 -2.6153116 4.1397653 2.4543993 -8.448428 -8.465582 0.021190226 5.1285377 3.9042983 -2.0146587 -0.43289074 10.800349 0.9667364 -2.7568579 -10.700715 5.067808 -3.9361365 -2.6271875 6.7437177	Crassumolide A is a cembrane diterpenoid isolated from the soft coral Lobophytum crassum and shown to have anti-inflammatory and antineoplastic activity. It has a role as an anti-inflammatory agent, an antineoplastic agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone and a secondary alcohol.
11902987	1.1630789 4.154366 -1.7736988 -3.9574385 -2.0771203 -6.1690006 -1.5561061 2.1826155 -1.7863142 1.3429195 1.3435494 -4.6072326 -0.38048786 -1.5402187 -3.2548678 -3.4316242 0.88720405 0.27827907 -3.504548 2.3293293 -5.6416173 -3.806357 -4.0034785 -3.8834176 -3.0320582 2.4444098 2.2795956 3.5343416 -2.0362651 -4.5685678 -1.1784787 -2.894961 1.5906982 5.3549504 4.125855 1.2384262 -1.9261212 1.3273499 0.6094754 6.0213737 -2.153128 -0.42806727 0.2019566 -0.29833272 -5.604253 -0.7644042 -0.43078077 1.9912492 -2.5459235 2.9102037 3.6426387 0.2698486 1.0289953 3.533185 3.0381308 0.7812518 2.5674932 -0.4468982 -2.1353233 -0.4413474 0.53578526 -0.7797996 2.1766171 1.2937646 -3.8781734 2.9133103 3.763141 3.6135437 0.5640081 -0.13951941 1.5541393 5.068163 -4.8326387 -2.6201813 -1.4638531 -3.199497 -3.9673748 0.9390721 2.1419387 5.25848 -4.1630626 -5.793465 -2.6575968 5.1579237 3.742603 -2.6266782 0.84121317 2.8441367 4.3789606 -0.8953757 -0.6548892 0.90961015 -2.5220563 3.5315034 -3.4839947 2.3789961 0.13115463 -1.8181783 -3.169182 0.18147768 1.5177239 -1.9779584 -5.31829 -2.990725 1.9330541 -1.8685853 -1.7285835 -2.7337127 -1.6099889 5.6505036 -3.697395 -2.5419388 -2.1810884 1.9762435 3.6282704 -2.4018905 2.7742887 0.7439987 3.118802 4.263882 2.5899954 -1.2833416 -4.3191986 -1.8873945 3.5372221 -5.368102 8.561198 5.919643 0.53480816 3.8628314 7.122284 -0.46567115 -5.499348 4.76403 6.0993066 0.27894622 2.0284188 0.7546898 8.178782 2.1325936 -0.38107488 -3.2274349 1.3844905 6.4387693 4.667922 -4.048841 -1.8272868 4.9007063 -3.8300369 -0.31723374 0.27584136 0.8162236 -5.0215654 -0.8061676 0.29459265 -2.2692323 6.7022023 1.7610272 4.392 -2.8949177 -7.409786 1.4908632 -4.7898974 -4.5304193 0.12212442 -6.343001 7.0531974 3.0896811 -4.205532 -0.78688204 -3.1977203 2.8260481 1.8407956 0.14820017 0.41671783 -3.9029014 4.0286484 7.299794 -3.713883 -4.7764106 4.110554 0.015795674 -4.1004095 1.3590871 3.5254815 -0.94939274 -2.0968688 2.0092845 2.8502321 3.85715 7.592744 6.261128 2.8719237 -2.991166 -4.951838 1.6032796 3.7422032 2.2932346 0.41293627 -0.8622075 -3.2278776 -3.7908375 2.7268372 5.543586 -0.20868237 -0.077064075 3.652577 2.3055644 1.9370539 4.315941 1.3918169 0.69573045 0.757795 -1.467957 4.8962984 1.9816344 -4.0551343 -2.813115 0.52666897 1.7051044 2.9956799 -0.9221593 -4.2385187 0.6433897 -6.0808644 -1.3282655 -0.26031947 -1.2575375 -5.2701817 1.7591673 -1.3189057 0.030739129 -3.4875102 -1.8493865 2.4318151 2.7964427 4.9629645 -0.6538118 1.6597929 -0.032682553 2.4631295 -1.5120151 -3.393318 -0.22296171 -0.33385602 -4.31012 1.8829367 2.0698311 -1.3446715 1.1255302 6.9141984 1.9342618 -1.8551106 3.687728 -1.9965999 3.1621943 6.196174 -3.89854 1.4289944 -2.7053094 -0.050525695 -4.0905604 -2.0571992 0.58796394 -1.4232253 -0.22054712 0.6771865 2.3619504 5.5325317 -1.837968 -2.90598 1.1714246 2.9044578 5.0547533 3.9499454 -1.6033926 0.56568366 -0.8032039 -3.3268647 -3.3490267 -5.663039 -1.7446002 -1.4904284 -0.092843965 4.046501 -3.1556323 -1.8818039 0.034600325 3.6216946 -1.2374682 6.1551204 -1.5492618 4.7661467 -1.7660618 -1.0556266 -5.237618 2.1247218 -1.1769117 3.2660184 3.2210577	Pyroglutamylglutaminate is a peptide anion that is the conjugate base of pyroglutamylglutamine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a pyroglutamylglutamine.
86289745	-2.2239635 2.1757247 -1.3166295 -3.757203 2.3242579 -6.080962 -1.7846105 3.0757103 -2.6384327 0.8402046 4.449166 -8.416183 2.1643527 6.9860964 0.39719015 -2.7767572 -4.078394 -0.34411505 -11.988211 3.9593122 -6.561542 -5.5459895 -4.563578 -4.201859 -4.27596 3.8196929 -1.3563178 4.385023 -2.024761 -6.889478 -0.25383696 -3.6817958 2.8181067 3.2834437 3.4106965 3.9391682 -0.6816312 6.53567 2.9156725 5.6917634 -2.8007379 -2.2799845 -3.791381 -0.5286526 -7.2688055 1.2824956 3.427671 -0.7282931 -1.1955714 1.5925212 4.792898 -1.1422358 2.9303756 2.0416512 5.2328234 -2.2690814 2.492107 -1.1676531 -3.3660853 -3.534517 -2.7384722 -3.7642703 5.211682 4.8502555 -4.4764895 4.5290127 0.92011654 1.046021 -0.04536929 -0.92143834 0.39294314 4.8984523 -5.410619 -1.6320167 -2.7107098 1.9738036 -5.044575 -0.7439663 0.9009893 6.7827406 -2.3711348 -1.2726672 0.17938429 4.4030037 0.795087 -1.7817065 3.2814581 3.0249486 2.6737957 1.1713368 -5.0730042 -0.826689 0.58289796 -0.031113625 -2.1863558 3.3882895 1.786136 0.5906836 -3.480554 0.59212434 2.308075 0.50042325 -2.2397318 -2.606964 -2.79513 -2.773495 1.0839354 -1.9509817 0.8925492 4.1979785 -2.9695961 -4.333839 -5.937477 -1.3765147 3.7960262 1.93299 5.2619524 2.6414802 4.2765036 4.3486977 4.4360895 -1.8200208 -6.7899766 0.34632438 2.1417844 -7.9552712 9.673411 8.218004 0.74248815 1.1765256 7.2071257 -0.9407488 -5.63649 2.230238 6.121333 2.6585233 0.1763073 -2.4324956 10.972111 1.4413626 -1.919645 0.8185856 3.5597303 5.9838123 8.744329 -7.435232 0.10992025 4.2128596 -6.7119255 1.4075278 2.8209128 -0.13970622 -13.333874 0.085174605 -1.3090209 1.1611272 5.3850937 3.5169897 5.531532 -2.6486952 -2.6006453 5.4030304 -3.2520974 -6.7821083 2.9467082 -8.602156 6.0575 5.213227 0.6226717 1.6869041 -0.81366557 3.1005309 3.483337 0.37092733 1.9473928 -2.1058993 10.32026 2.1337585 -3.8495667 -7.6084757 5.618121 -1.4476185 -3.233493 -4.6756735 8.951959 -0.7016478 -8.009833 2.2874758 1.6624929 2.3330061 13.132908 7.759073 0.4330525 -6.2743573 -3.355056 0.05838257 -1.1762989 1.3377211 1.2695634 -3.887257 -1.9816527 -3.1917949 2.9350286 0.30197427 0.5255571 1.9186 2.62804 -0.5868829 6.934994 3.8710084 0.52876836 3.6881368 0.7851553 3.101584 3.5272746 3.885869 -3.0349846 4.4473367 3.176841 -0.5074927 -0.034579575 -1.9040577 -5.1165485 -0.024558328 -9.070606 -2.222381 -1.3195484 -3.0263 -2.1074977 0.43941212 0.34159303 6.1759524 -3.6828218 -4.927103 4.641996 1.9748914 3.7694883 -0.56913716 0.1702987 0.9228378 1.7910708 -1.0866604 -0.47063628 -1.3401752 1.9715582 -3.0207956 -0.05812224 0.8430128 -2.3077173 1.025997 3.530094 6.026821 1.0095371 4.178894 -3.5328572 1.8048618 4.733843 -5.9236226 0.5324327 -2.3543298 1.1335316 -4.899031 -2.4169595 -0.71681756 0.9223631 2.718414 3.351134 -0.31523252 4.734254 -0.6649011 -2.901152 1.5173794 4.51993 6.655908 7.552008 -3.7225819 2.7664895 1.0932863 -2.842901 -5.0754766 -3.4400756 -3.8003051 -3.3920043 3.1180665 6.041051 -2.4400644 2.774848 -0.18179587 2.4158242 -3.0956917 10.048598 1.7325482 3.7941027 -6.190032 -1.0276959 -5.476472 -3.181992 4.438785 4.368202 1.7696452	Hercynylselenocysteine is a L-histidine derivative which is an intermediate in the synthesis of selenoneine, a compound found in certain fungi and mycobacteria. It has a role as a fungal metabolite. It is an ammonium betaine, a selenoamino acid and a L-histidine derivative. It is a tautomer of a hercynylselenocysteine zwitterion.
91845089	-0.5412664 5.4010124 2.1760375 -0.27351108 -0.42809093 -14.263747 0.54043615 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451551 4.833053 -5.865085 -17.758335 8.219983 -4.079647 -10.964177 -8.237728 -3.4654133 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396226 -0.99299157 3.0363228 6.6943026 13.325782 -0.776576 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952366 2.3502762 -0.67497087 1.514681 -1.569937 0.10014412 0.3966621 4.5018044 -1.9016186 15.414293 5.071225 -2.960472 7.086114 0.22778577 10.022839 1.1750827 -3.0089846 7.7778287 -2.6367712 -1.1115576 3.4116178 -6.3571534 0.16432613 4.996045 -3.8729384 -1.7793303 2.9170117 3.8652372 -1.1532451 -6.938502 0.2761818 3.2820728 -5.7455096 3.303668 1.6769507 -5.1550117 -11.56183 9.177495 0.14846957 0.9867764 -5.850927 -5.845757 -3.231464 1.7705348 2.8349092 -1.703927 6.72294 1.0605915 5.8220615 -3.0394995 -0.10691334 -1.6328975 -0.7975677 1.1505303 -1.8160192 -3.2019174 5.7278867 1.8389702 -0.18520994 -3.3552313 6.666837 -1.0396098 -9.955624 -0.81235784 9.087671 3.4371717 -0.9154456 1.8997761 1.2058558 2.5961123 -5.328588 4.320577 4.440252 -1.588664 12.001198 -7.6564336 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976236 4.213074 -14.001407 10.092953 6.27787 -10.238257 5.289136 -1.43984 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946517 10.015042 -5.330738 0.603624 3.3390121 2.511063 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518 -6.2646976 2.156281 -0.113364704 4.6722903 13.991564 6.6309323 13.311275 -3.6966124 -12.929308 0.5224597 -5.616837 -0.45595407 3.0260868 -1.6807263 20.49783 5.0868125 -7.162913 -1.3658766 5.88959 8.266325 5.833495 -2.1897256 -2.2215676 1.354154 8.050971 7.9763465 -2.394207 0.445884 -8.412935 1.2269812 -8.281725 -0.041509658 0.9733369 -2.6934462 4.478529 -7.17063 2.0555234 -1.3354115 4.8625035 3.8601265 1.958041 4.8742566 0.2977135 6.3661575 1.5044874 1.233397 1.5821555 1.157604 1.4895545 0.009336958 4.2301254 9.445969 4.5205545 -0.32026297 -1.6298763 0.15865268 0.031869065 6.067811 2.2066548 -1.6321404 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.2891422 0.01824031 2.7114751 -5.6156073 -1.0715356 -2.6662428 -0.511101 7.28597 -2.2033134 -7.75846 -6.5513763 1.8627273 3.6862774 1.2904811 1.3951467 1.3100618 2.691945 3.1052017 -2.3676858 0.59149367 7.776645 0.33174103 -9.196285 -4.4018717 -3.6738207 -2.2958236 -1.8177825 0.24722157 6.9155107 2.0941484 1.0049824 -4.1320863 -1.8529091 -2.3237858 2.428402 2.312421 -5.580207 4.798779 5.1460443 6.4511976 0.41060448 -11.204771 -4.998458 3.531617 -6.362908 -4.0652924 2.0251517 0.02151284 0.74466044 -3.2730854 5.1521344 2.7190123 6.5477266 0.13080628 0.9979303 0.5940475 -0.19151601 0.29277378 11.654605 10.529102 0.020474074 -5.2062483 3.9324453 4.8011904 1.024403 -3.184536 1.3031197 0.3425609 6.616689 -7.39277 -5.40241 -4.20241 8.56161 2.9970422 1.861571 -4.7428527 13.6336775 -0.8220173 2.6260965 -11.273514 -0.8736185 -3.797534 5.5342727 2.739456	Beta-D-Xylp-(1->2)-D-Glcp is a glycosylglucose consisting of beta-D-xylopyranose and D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-xylose and a D-glucopyranose.
1598	-1.492535 5.531712 -2.2502933 -1.206275 1.3393401 -4.586727 -5.3654146 2.7018874 -5.5106277 2.871904 2.8493564 -2.8066077 0.9499221 2.365251 2.263352 -2.5121076 0.4229081 0.24810752 -6.630373 3.3860843 -4.4216504 0.45814198 -0.9150988 -4.75546 -0.7289983 -0.3572797 -2.908088 4.578667 -0.5890158 -5.115574 -2.6077135 -1.0775694 1.7828157 1.9290777 0.40094143 2.1578565 1.9462771 2.146099 0.79977655 0.10640024 -3.2180908 1.5899361 2.8677745 -2.0251555 -5.028166 -2.2101839 5.444558 -2.2002285 -2.099688 1.5175511 5.5291104 -0.32866144 1.7337755 1.110637 -2.7424245 -1.580414 -1.4682784 -5.2240086 -4.7483478 -0.92827034 -0.74437493 0.8783331 1.7408422 2.6881156 -0.9468418 4.0125103 -1.9985011 -0.6628004 -1.8914161 2.582137 -1.0980186 4.7577405 -2.4541364 1.3887626 -1.4475201 -0.049445823 -2.459943 5.092831 1.8824838 5.2606072 0.86030394 -1.9813799 1.7350787 1.535466 -3.0855308 -2.190047 2.7045484 -2.9672737 7.2822056 -0.9142284 -0.7020995 -5.963309 -0.3399145 0.8993165 -0.09772496 0.40525478 -0.8072148 -1.9534073 -4.860487 0.7345833 -1.9938854 -0.6653827 -1.9431967 -1.9068232 2.2808151 0.22612774 2.2663724 -4.0509467 1.3244759 2.3276005 -1.5693635 -3.3592472 -4.7212005 -1.9695182 3.7178848 -2.422502 3.7137892 0.5393914 0.4222088 3.7412922 -0.6593641 -0.2669628 -5.1239357 -0.2127656 5.0038037 -6.282669 2.739388 4.5092273 1.9439747 0.40515718 6.2785296 -1.4740803 -4.550466 2.0755386 3.742214 2.3650453 -2.6835525 -4.3965173 0.41525853 2.347039 -1.4023994 2.2664056 0.60115784 3.713461 9.19909 -4.9410625 -2.3695996 3.309638 -5.363578 2.0746357 9.151523 -4.9665165 -7.491217 2.09846 -3.0891879 1.8639798 2.7869349 0.63113767 1.4927771 -6.632876 -0.8156147 -1.5623378 -4.49822 -1.0685034 3.9508336 -2.4442844 9.6274605 3.2931137 -2.630383 -1.4790261 -0.22714883 -2.264743 4.517996 -0.4590975 4.266499 -4.7181115 4.6305094 -0.98288846 -6.8842106 -3.1465557 6.5880046 0.6815521 -3.9676185 -2.0229058 3.594507 2.9139726 -6.038286 1.8561919 -1.8093605 0.31463802 6.5845447 -0.4119989 -0.9963303 -3.0539439 -4.099354 -1.4229715 2.779093 1.2481881 0.2935032 -0.5047836 -0.026243716 -8.032066 2.3399982 2.762058 1.7913351 -0.21857308 0.51234764 -2.1073694 3.7492504 3.2758849 -1.006919 5.9853473 1.5453174 0.23153818 4.356224 1.6225815 -3.9845238 2.6084037 0.77344996 -1.3625914 3.3876686 -7.0284467 -2.979569 -2.2912273 -8.214075 0.47011715 3.0886724 -2.0431778 0.23191048 -1.3674165 1.5711652 7.923867 1.7305118 -0.9946136 -1.4433203 0.55669266 -2.0160534 0.5172638 1.5600736 -0.8735673 -0.09823676 -4.0154667 -1.8256336 1.1910863 -1.7158144 -3.2320535 2.7005048 -1.7011389 -4.796289 2.5265641 1.3442787 4.486418 4.6068616 -0.7272272 -2.0280108 0.6897252 2.665222 -4.7961545 -0.32517594 -4.771643 -1.6158679 -1.1478263 -5.90275 1.4083159 -1.8604101 -3.035448 -1.9668769 0.4478849 1.1919214 3.4043274 -0.4600361 -0.15697834 2.4761498 4.556464 8.072101 -2.9750178 2.4392283 3.3598273 0.09428749 -1.4146951 -3.6476705 -7.9629316 -4.5620604 4.4790697 4.0113335 -2.3456676 3.8173423 -0.092227325 2.4397023 -0.38027516 2.091102 1.4893181 4.504902 -2.1007316 3.5741682 -2.9563253 1.1691886 1.1875272 -0.384196 3.4064963	2-aminoethoxydiphenylborane is an organoboron compound that is diphenylborane in which the borane hydrogen is replaced by a 2-aminoethoxy group. It has a role as an IP3 receptor antagonist, a calcium channel blocker and a potassium channel opener. It is an organoboron compound and a primary amino compound.
6235	2.5956087 7.611087 -5.191579 -3.386596 -3.070961 -1.3182918 -8.860857 2.515415 -1.288231 1.0760226 4.5421686 -5.8724117 -2.760707 10.0343485 -0.5914527 -0.42354685 6.329906 2.9562905 -4.5603557 3.6963515 -3.079869 2.1185608 -7.6087775 -5.063448 -0.76441437 -2.6751163 -0.65258825 8.423216 -3.7427416 -1.7355366 0.2718013 -0.33959708 0.24030817 4.67235 1.8613297 0.69916475 1.9255977 1.5105717 -0.64625376 -2.966765 -2.330367 -1.9336518 2.9576006 -1.598784 -0.6226359 -0.5758592 2.547721 -6.0829887 -0.43446454 -1.0073657 3.9947453 -0.7671541 0.09575157 -0.53640336 -4.0893393 1.4957852 -2.6808615 -2.0394506 -3.3035114 -1.7057357 3.3468196 -0.023600936 -4.416436 3.2189746 -1.154024 1.6909385 -0.5402947 3.1753662 -0.42606467 3.4397786 0.28939375 -0.15832824 -0.56784374 -1.5961895 0.33339196 -1.9511263 1.3105826 9.788815 7.261049 6.737543 -4.299155 -5.865537 1.4056865 5.208649 2.6619844 -5.209161 1.2431028 -0.5478559 10.254802 -7.327263 -2.1270804 -2.950846 -2.1598866 -0.74845815 -6.6405354 5.9171205 -3.7649798 -1.1245154 -3.5558584 2.6833906 -1.0271847 -6.5421505 -6.576763 -1.7514265 3.7772868 0.49303156 0.7583787 -3.125027 -2.5703995 3.3484688 -1.3258344 -1.2580293 -1.1337638 -0.16556443 8.604019 -2.5230637 -2.886164 -0.9219316 4.434847 3.1167068 -0.061333537 -2.6433115 -4.8831987 1.9379376 3.3314934 -4.681382 7.4149976 4.744516 1.5915425 3.056493 2.4695625 -1.4217337 -8.697969 4.273301 7.7047453 1.7204137 3.317006 1.6248266 1.2674291 4.51677 -0.99956214 -0.7550162 1.0171437 3.1308272 2.8088002 1.3978379 -6.012483 5.707042 -1.6668768 -0.12667602 3.2955801 -1.2208984 -3.7034044 -0.9253985 -3.4359934 -0.23451728 2.3784082 1.7450029 1.2125225 -2.0246089 -1.4023179 -0.59489983 -8.866472 -1.86866 -0.48248202 -7.14224 8.234371 2.6765075 -2.6905246 -3.056624 -2.6901095 -2.720247 4.14323 -3.292171 1.4170952 0.35471648 -1.3137527 1.3559409 -2.488839 4.136212 2.8455129 0.40513107 -3.3277287 -0.75588965 1.7108054 -2.4037585 -1.776659 5.41392 -1.2500076 2.6231456 5.3904347 -1.0044824 3.8419857 -0.9140016 -4.612745 0.061010227 0.43530995 -2.663494 0.35519716 1.2046821 4.2526813 -3.175548 -0.5555316 0.7360182 2.04281 5.48017 3.4369056 -4.631592 1.0767261 4.2088737 2.8198783 2.6041143 2.2889278 3.5513644 5.011718 -1.9133028 2.1707838 -3.7938955 -4.967454 2.392532 5.836831 -7.439957 -1.7193742 -5.315815 -4.7728543 -3.913766 2.4638853 -5.044008 -0.40837976 -2.5915616 -1.4850341 0.55725735 3.388435 -2.3067813 2.499844 2.035669 -1.055095 0.6269721 1.9414039 -1.9784172 -1.075712 -7.7374525 -7.8865185 -0.36870527 -4.819402 -3.1919708 2.2688594 2.012188 -4.1591954 -0.67757416 8.359812 3.364226 5.656828 -0.520922 -3.7417247 1.277251 3.610532 -3.3496523 1.2534895 -6.069588 -2.3250163 -2.5581443 -4.583592 5.184745 -4.126476 -1.3095796 -2.3815877 -0.7228071 0.9819408 3.6764781 -0.06895457 0.572361 -1.0949252 4.3551173 6.6332293 -3.804802 -1.6670138 -0.96793926 -5.67353 -3.5930214 -8.264438 -1.9243627 -4.4122953 2.5028076 2.9494164 -3.0214217 -0.7006296 0.673568 0.71473837 -1.8022286 -1.7178577 -2.1942258 7.6651115 -2.645038 1.1672287 -5.138309 2.8117049 -1.4730334 -3.018643 3.2693553	Triaziquone is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which three of the ring hydrogens are replaced by aziridin-1-yl groups. It has a role as an alkylating agent and an antineoplastic agent. It is a member of aziridines and a member of 1,4-benzoquinones.
5712	-1.5474067 7.1430984 -1.4287555 -4.3181753 2.1564884 -5.9624577 -10.424107 5.168833 -5.827909 3.7864904 6.928232 -6.5339303 0.43724042 10.238331 4.764102 -4.243782 3.4724638 2.1723876 -9.801564 4.521655 -5.784211 -0.31274348 -1.7150209 -6.79758 -0.06931692 -0.92182624 -1.6406696 6.9872 -3.4063523 -4.982932 -1.7451541 -0.53695536 3.2330842 2.0785964 -0.71184 5.0024333 4.558369 2.5048482 -0.006507434 -0.3763773 -3.3704689 1.3384296 3.241272 -3.732475 -3.434913 -2.1559548 10.074431 -4.392079 -0.66410017 2.8969603 6.937484 0.71767426 3.3990717 2.9857965 -3.7709193 -1.6209298 -3.5703938 -6.574647 -6.2937517 -0.1381044 -1.3274086 -1.9784111 -0.7122662 2.497913 -0.7038577 2.525701 -3.0636892 -0.61095464 -1.8158424 3.5213354 -0.44894403 1.269906 -1.5082083 1.3378525 -2.5263703 -0.29895708 -3.188325 8.527838 5.2530622 7.259801 2.385192 -3.5672016 3.379039 0.12904882 -3.2783659 -0.0109562725 4.4949803 -2.213925 9.133085 -3.283003 -1.8103242 -8.004269 0.46015173 -1.0605035 1.3874516 1.0857147 -1.817204 0.5739743 -6.9280424 1.5592912 -3.8083932 -3.5314326 -5.8279004 -2.9026768 3.7620175 2.0863423 2.8403747 -3.1794837 1.9913795 1.445075 -2.09259 -3.9204497 -5.2158237 -4.0815377 8.175678 -5.695979 3.367555 1.6026168 1.8157337 7.2572427 2.244507 -0.3665327 -7.19837 -0.8156819 8.882251 -7.068877 4.412175 6.5904064 1.155163 1.7130156 6.771826 1.1099465 -8.506481 3.0362167 8.907182 4.468718 -2.9853876 -6.994866 1.4236449 6.4255276 -3.3100357 0.3989463 1.0764722 5.751634 11.890946 -7.2572255 -1.7585287 2.9255881 -8.39352 2.083048 12.462296 -6.1168013 -12.639052 2.3660948 -3.7443817 -0.52771294 3.7520137 1.4092076 2.195479 -9.347125 -1.3409944 -0.7633968 -5.8072753 -3.9531088 6.7348824 -3.8052092 12.916739 3.7558024 -2.1618993 -2.8049254 -0.060825314 -2.4623122 8.189613 -1.2857811 3.8806381 -4.0762353 5.1479034 -1.0927107 -7.6120706 -0.010969773 9.507906 -1.7662609 -5.5235634 -1.2070724 4.7053366 0.67452866 -6.200879 4.4336324 -2.999498 -0.25533348 9.270781 -2.9914181 -2.0665882 -3.0900953 -5.956368 -2.3498473 1.6359645 -0.57673365 -1.2056391 -0.5508344 2.1631837 -11.0462475 0.9863703 3.395349 0.19065507 1.7838417 1.3827388 -2.508518 8.024995 3.6137447 -1.2726493 8.6639 3.3205836 3.1195307 5.018291 2.6074944 -2.962432 5.333749 -1.9885397 -3.846762 2.5019064 -11.886103 -7.187672 -4.763217 -8.697976 0.7200032 8.822394 -4.248036 2.4043403 -4.5935884 1.898805 9.313268 3.3199935 -2.141684 -3.4120262 -0.46122223 -2.2779284 1.8376825 1.7132063 -0.41146114 0.6596655 -8.139771 -6.5545874 -0.031392127 0.5175695 -2.4932895 4.9947124 0.77564037 -5.7607455 3.5420098 2.6182823 6.785057 6.6774707 -2.557766 -5.508924 -0.66235435 4.5400968 -5.8793416 -0.39297852 -9.172649 -0.85558176 -3.148667 -7.143031 5.3411126 -6.9966807 -1.674576 -3.7424316 1.1442455 1.0633559 6.404489 3.0836523 -1.8579152 1.4404398 9.512849 13.163862 -4.2268248 3.5383003 5.1000314 -0.5001089 -0.8323818 -7.1958933 -8.460629 -5.9410386 7.7314377 4.455868 -2.2404673 5.704364 -1.6566132 5.616265 -0.053282224 2.1243935 2.4263597 7.4658318 -2.6316752 3.893207 -3.9987314 1.7890729 2.1322944 0.86672425 4.325722	Lificiguat is a member of the class of indazoles that is 1H-indazole which is substituted by a benzyl group at position 1 and a 5-(hydroxymethyl)-2-furyl group at position 3. It is an activator of soluble guanylate cyclase and inhibits platelet aggregation. It has a role as an antineoplastic agent, a soluble guanylate cyclase activator, an apoptosis inducer, a platelet aggregation inhibitor and a vasodilator agent. It is a member of indazoles, a member of furans and an aromatic primary alcohol.
13908931	-1.2645377 0.38676205 -1.8928639 -0.8668764 -3.572305 -2.2252338 -0.34086052 -1.2566533 -1.3112705 1.7784837 1.4918404 -3.6241255 1.3866566 1.073822 0.72650623 -0.762102 0.66239566 -2.1176417 -4.8629427 2.9524145 -1.6087562 -1.5034548 -0.7502432 -2.6525438 -2.7592921 -1.4147193 0.00081288815 3.9486268 -1.8439386 -3.5173109 -0.5013025 -0.7330364 -0.5431076 3.35694 2.410665 2.162671 -1.3882723 0.99208075 0.6290543 2.067676 -0.8011271 2.1901226 -1.4184456 -0.55805725 -1.5779907 -1.8841147 1.7514892 -1.5029333 -0.45155537 1.9797747 3.4863267 -0.3483275 0.98219943 1.6256661 2.6726913 1.0972521 -0.46033823 -0.067528546 -0.63485026 -1.3742596 0.5101031 -3.4934926 0.71634686 4.2149935 -2.633435 1.4087431 2.3377316 1.0788946 0.5280005 0.90016323 0.61645377 3.125696 -4.421019 -0.7084213 -1.5961863 -1.3521862 -4.2526526 1.3715358 0.7875862 3.880282 -1.8389574 -1.0120063 -1.3121262 2.9349277 1.0773424 -2.2789338 -0.6884786 0.062475055 3.656315 -0.28841174 -1.6358348 -0.45489627 0.06788337 2.3744683 -0.027793154 1.774699 1.6498737 -0.82574534 -0.52012616 -0.32885325 1.2840232 -1.2847373 -1.8688284 -1.3870591 0.41662532 -0.63103414 -1.1341118 -1.201664 -1.2475235 2.4802837 -0.5557941 -1.2193542 -3.8577652 -0.5448914 -0.22437409 -0.048452646 1.1370097 1.949167 0.076947026 1.2856336 -0.14115351 -0.37577462 0.36799908 -0.015256388 0.30843437 -2.2606843 3.9642744 3.1182704 -0.514682 1.4247104 2.7339473 -0.25499135 -3.558295 2.679993 0.5312253 -0.8229639 -1.0111443 0.65088046 4.3213725 0.7911002 -2.42451 0.19523914 -2.721886 0.56387085 3.8402581 -4.726195 -1.9266233 1.2786782 -1.4731321 0.47596562 -0.66844213 -1.3854693 -2.64038 1.8832209 2.1353397 0.045650497 1.5673983 1.8293185 2.440651 -1.5497518 -3.5586846 0.25761822 -0.6719713 -0.91695815 -0.13148454 -1.9056027 5.1410937 3.4058428 -2.4480858 -0.47821224 0.37555838 2.9052825 0.7621351 1.7555057 -0.8960575 -1.4404997 3.3899574 3.8859086 -2.1897557 -3.7023404 1.7970588 -0.10682512 -1.3557566 0.44663507 0.9176368 0.8993206 -3.1823914 1.604612 0.6455599 1.4209619 2.0642872 2.0521147 1.9446266 -1.8406032 0.15827847 -0.5896355 2.3490286 0.49330485 1.5494465 -0.17817625 -1.7438722 0.07899149 1.0287076 2.9390814 -0.7106609 -0.35418335 1.6882703 -0.23203969 2.0398128 1.3222837 0.17645428 -0.34560785 0.06035307 -0.2587634 1.5861198 1.8657366 -1.8202896 1.0461662 2.1956718 0.94760245 -0.10659167 -0.58126956 -1.1917357 1.0014651 -4.1832857 1.2962602 0.30146134 1.6773106 -1.5195881 1.6203609 2.0246778 2.9013789 -1.7781651 -1.3962761 1.2840629 0.4907039 -0.36936447 -0.6380869 -2.2421346 -1.206104 0.022347793 0.71138734 1.0691103 -0.16690831 -0.32228222 -1.4075882 0.22387984 -1.2476965 -1.8265884 -0.4886495 1.1683494 0.5254672 0.7294681 0.5108533 -0.6699103 0.6669758 0.22990422 -0.64898723 0.62778807 0.59228855 -0.3389286 -1.6737845 -1.9889926 -0.72070366 -0.83192116 0.5670314 0.412736 1.3809532 0.9244286 -0.4032338 -1.4848788 -1.7288897 0.5381782 2.6363544 2.153641 -2.5604415 0.25627726 0.9764293 -0.090017766 -0.73019564 -3.778741 0.29571068 -1.4306543 1.3317653 2.4347646 -1.1039487 0.75613093 0.6459414 0.7836482 0.66360897 3.4865394 -1.0443921 2.2335534 -3.1631038 -0.8809477 -2.94888 -1.0491561 0.9961432 1.7999576 1.5976019	(E)-2-(methoxyimino)-3-methylbutanoic acid is an oxime O-ether that is isovaleric acid in which both of the methylene hydrogens at position 2 have been replaced by a methoxyimino group. It is an oxime O-ether and a monocarboxylic acid. It derives from an isovaleric acid.
177859	-6.7225385 3.0380464 -5.3233695 0.9204538 0.88949835 -7.646324 -7.875153 0.6136514 -2.701703 6.589765 9.862235 -12.90311 -0.87288296 16.695665 9.66426 1.7178525 8.003828 0.022906154 -19.459745 9.514172 -2.5432432 -8.711599 -4.2405195 -10.376117 -2.883058 6.3272414 -3.3172908 16.68402 2.5143952 -7.2273664 8.106522 -4.091669 3.053838 11.640713 6.759959 2.8540025 -4.6548862 10.56778 -1.7881815 -6.1482196 -5.961138 2.3787806 -0.3132686 -7.9516315 4.30289 -9.666119 8.547653 -9.750492 3.5172975 9.647266 7.8085065 -8.464338 10.031275 4.9671345 3.3814626 3.3863788 -6.035956 -1.692822 -5.4074116 -3.6340988 -6.4860215 -3.4369714 -5.0101953 13.187787 -0.19034874 -6.278303 5.225272 1.8663821 0.89223415 0.3594842 -0.6375938 -1.2106097 -2.6055899 3.8102646 -0.5068321 -4.509991 -10.897424 16.81292 13.879346 6.63822 -1.8696945 -3.8318524 0.3394742 2.4042838 4.062371 -3.1462967 2.7959313 -5.6680803 17.58144 -6.2810597 -2.8026154 -1.7341362 -1.5854863 -3.0026107 -3.618629 2.294664 1.4001201 1.5742568 3.3933036 -1.9703939 1.8724076 -13.583073 -11.3565 -3.0244713 7.0982466 7.437174 -0.6239019 -9.412307 2.2193277 5.7071247 -8.676405 -1.1098535 -8.046263 -5.79298 11.750102 -5.6570454 -1.7290773 4.116741 2.7551026 8.784807 7.840742 2.9947007 -4.4160314 0.095152855 12.646913 -19.890772 13.952043 10.437335 -6.8948646 8.108231 6.668919 -0.7677126 -14.877489 4.8020635 15.776764 9.1233635 3.6661448 -2.1246388 7.1698246 9.033113 -8.313993 -0.5726098 -2.3541493 4.3451953 7.6091895 -8.834667 0.052521795 1.1376394 -12.567291 2.5436265 6.8080664 -4.480675 -18.268099 4.988625 -2.8540778 0.9176707 11.458646 -1.9351859 5.725619 -11.586164 -11.346608 1.3436759 -6.6825423 -3.749845 7.991432 -3.7531528 15.33701 12.555729 -5.247548 -3.4244206 2.018078 4.5897036 8.811063 0.6688497 0.5037931 -5.5754 6.0968275 9.54148 -11.369969 3.7433922 1.99347 1.3177611 -14.460257 -4.4666457 7.1758175 -3.6609633 -5.265316 4.505734 1.5471363 3.4810731 5.3721194 -1.2907612 1.8191967 3.9295993 -2.870739 -1.3352225 5.190683 -2.520836 1.3228018 3.4579062 6.6683917 -7.303209 4.134612 4.8660183 4.3471994 -2.5194592 -2.2715056 -0.3731944 0.600453 3.401342 -1.3209413 6.0190387 6.062296 -8.3070135 7.4799056 5.5854254 -0.46667156 4.6192727 -3.1478324 -2.4103994 5.805487 -12.050278 -8.347064 0.92660546 -8.085797 -7.5467353 5.348735 -2.161738 0.096705735 -5.1969986 7.4320173 8.52491 2.0621774 -2.1955104 -1.2271452 6.333386 -4.535137 1.4011974 -3.5290642 -3.531507 -1.9790428 -8.4782095 -6.7625237 1.1907343 0.07640669 -2.6083012 6.390971 0.733816 -6.1845455 -0.36291903 6.415783 7.0037313 5.7162256 7.199984 -5.2122126 -0.9536969 6.788963 -11.561723 -1.8705502 -6.5098314 -0.65936625 -7.2997546 -4.4766893 2.9976013 -8.976959 1.6929646 -1.0039442 0.5179816 4.12464 8.673106 -0.8590656 -7.8540826 2.9994755 11.194888 16.968815 -6.8150177 0.7981378 5.466283 2.1057668 -5.34798 -19.981585 -8.792414 -9.203362 10.087439 8.580437 -7.0031686 4.527557 -4.0815477 11.353297 2.0529299 0.3742137 -0.50010204 13.883484 -2.5775974 5.0683026 -12.953459 4.5698385 -2.1049285 5.265422 9.289717	TOP-53 is a furonaphthodioxole that is 4'-demethyldeoxypodophyllotoxin which is substituted at position 4 of the C-ring by a 2-{[2-(dimethylamino)ethyl](methyl)amino}ethyl group. While structurally related to etoposide, TOP-53 is significantly more toxic to non-small cell lung cancer cells, more active at generating chromosomal breaks, and displays improved cellular uptake and pharmacokinetics in animal lung tissues. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and an antineoplastic agent. It is a furonaphthodioxole, an organic heterotetracyclic compound, a tertiary amino compound, a member of phenols and a gamma-lactone.
12310340	7.080424 6.24981 -1.4812297 -2.1719446 -4.722148 -1.973017 -5.778296 -1.2157279 -0.06698796 7.9358363 7.052037 -5.4325233 -0.7611285 10.160448 2.0169075 1.5074947 12.72752 -1.8069396 -5.2837405 5.353396 -3.1820116 -7.8322253 -8.816003 0.5203382 -6.2318134 1.2603459 0.0631139 11.117084 -0.51302135 -4.216226 1.8692483 1.268666 -1.676811 5.705754 8.161532 -1.3375516 -0.749894 4.586474 -3.799443 0.53532255 -6.4306364 3.7495868 14.944432 -1.734383 -1.3850269 -2.5044715 1.2034976 -2.3668714 -4.9432235 2.2264602 6.685234 -4.393829 2.3492332 1.3214735 0.6336259 9.330573 -0.21706791 7.868888 -0.93769306 0.065411076 7.444013 -5.5502906 -4.3360753 11.940271 -3.08414 -2.2078974 1.9046612 2.6360898 2.1653411 -2.2204082 -2.6164708 1.0869594 -4.8397675 -2.8486013 4.6883163 -3.465098 1.3238974 9.491215 4.493345 5.1320252 -3.9868937 -2.835047 -0.46346268 7.8826294 3.5100229 -5.7018204 1.243507 -4.975819 10.227375 -3.1282728 3.2643113 -0.10455233 -5.27342 3.7279634 -2.4201183 5.4730415 -1.4005734 0.54707146 -6.7161403 -1.8403739 2.0023315 -9.574693 -6.5758924 0.59108984 4.0166383 4.769275 -6.6327515 -7.842327 -3.2224898 7.04476 -5.7304096 3.8441129 3.5558822 0.1697967 6.3719673 -5.2537284 -0.12135096 -3.613661 5.40219 6.2848134 0.4789561 3.4897351 -3.624298 -2.8105311 8.231509 -7.433147 6.159233 1.5169066 -1.5381072 6.3980203 0.09912652 1.6651666 -10.7467985 1.5300564 9.000594 3.2325625 3.074984 2.6424794 8.785452 6.313555 -3.85813 -1.0385315 2.1452134 5.186723 0.83286786 -5.882113 -6.6321416 5.1171746 -3.2842185 0.88436973 -5.601102 -0.42637235 -5.7421784 2.593011 5.159108 -1.6389451 4.199214 4.7455535 4.3979483 -3.3547797 -3.2985117 1.0159373 -5.292932 -2.1443365 -9.784617 -0.96144164 7.5952973 1.5566397 -4.0302825 -4.5592184 -1.5219357 2.5072825 1.4294878 -1.2233493 -1.3504196 -1.9559435 -0.9036134 5.041466 -1.3559551 3.8500822 -2.4876423 3.2539246 -6.1186414 0.51286554 6.0857882 -0.38225874 -5.669217 0.8793942 1.6703848 0.93874174 7.9979334 4.298053 4.74498 -5.9711742 0.27479815 1.4170545 7.649645 -2.1192596 2.3918657 2.5162132 2.4029956 0.54639244 4.788339 7.7512455 2.5235574 2.8524811 5.027883 -1.3668658 3.0651205 6.297283 1.5266681 0.13464917 -4.968122 -5.868405 5.3463306 0.37804067 -0.10093433 -5.624396 1.1085583 3.6102016 5.696891 -3.218305 -4.248203 -0.7957097 -1.7549865 -7.6455154 -2.152526 1.1567156 0.33871046 5.654964 -1.9567012 -0.0827331 4.7297926 -4.3439174 2.4097419 5.14909 2.0463996 0.14773422 -1.3436165 -10.197157 -3.490149 -1.5375835 -5.6351857 1.6383588 -6.5953054 -3.4724765 0.14686783 5.4632626 -3.2334993 -4.3099675 2.966985 2.863056 -1.7152541 1.2770481 0.55774707 7.169279 5.779066 -4.9045796 2.4435554 -2.0243812 -7.934385 0.9219291 -5.6235113 -1.0138023 -7.1317697 -5.019025 2.8674958 -1.5754228 4.839463 -1.5374695 -0.50821644 1.2007989 -3.3498323 10.04903 4.230896 -3.3196456 -2.316688 2.3707843 -3.0216708 -5.6252346 -11.3446245 -4.193313 -2.090324 0.62442243 -0.81291425 -6.722057 -8.956786 -0.32873452 7.415649 2.1388159 4.4290032 -2.6766431 11.235651 4.966175 -3.5935311 -10.510849 1.7651964 -4.64791 1.133166 7.2613764	Grandiflorenic acid is a tetracyclic diterpenoid with formula C20H28O2 which exhibits anti-inflammatory, antibacterial, antileishmanial and wound-healing properties. It has a role as an anti-inflammatory agent, an antibacterial agent, an antileishmanial agent, a plant metabolite and a vulnerary. It is a monocarboxylic acid, a tetracyclic diterpenoid and an ent-kaurane diterpenoid.
102007865	5.151612 14.53705 6.776701 -14.704859 2.0386295 -13.865076 -6.609906 10.432055 -8.693262 8.651853 15.554803 -14.3806925 3.668567 -3.7788913 -1.8959935 -7.516604 2.2322397 12.4372425 -22.843903 2.48101 -9.97953 -6.537486 -0.44414568 -23.69888 -7.790708 12.285894 0.75506186 20.106531 -11.80146 -12.691202 2.132711 -10.169959 -4.677512 11.618603 19.74349 12.310889 -7.9528766 26.872152 -3.0792806 10.845839 -4.6235967 -16.103117 -3.6916747 -9.082909 -21.529615 1.4103049 -2.7710733 7.8862495 -3.1288478 13.360873 16.980139 7.708571 13.000026 10.667517 10.930517 -15.371526 1.5632651 -1.3980205 -2.526979 -9.140988 -2.6309266 -21.203814 3.8889165 26.868486 8.60589 2.2161243 2.0858903 -3.2662735 11.4167795 -5.0153933 0.63924265 0.70299566 -12.232716 11.518869 -5.048986 2.628076 -6.728847 15.29888 5.024889 4.908501 -13.167223 -2.828444 0.57468057 13.826757 3.954158 -0.21721385 8.917101 7.8858314 26.289156 -14.371025 4.7439337 9.383084 13.476175 -3.1123216 -1.3253211 -1.543193 6.543875 -0.75209236 11.638912 11.708687 13.021544 9.260573 -12.267457 -3.1665537 -18.016989 8.097521 3.1688337 1.4464343 8.098711 19.022818 -10.367662 6.7635994 -18.299643 -4.56656 3.8968098 0.7742319 -8.960484 7.957022 13.4501705 17.458124 24.892328 6.4386086 -12.473304 -0.8743542 11.204392 -33.259605 19.11992 26.081291 -0.2089241 17.359406 22.278072 -11.750292 -10.9754505 11.337089 19.479376 -5.9341784 8.8213 6.0133815 29.702885 4.665204 -13.408828 0.99869406 0.9855201 10.013 24.854 -32.47274 -8.654128 25.302525 -19.888426 3.043992 6.6633754 0.8220813 -18.721474 5.1466255 -8.888747 8.12769 12.925061 23.672657 33.07965 -5.034036 -23.175142 4.7882047 -12.832155 -14.258045 15.659191 0.047444478 15.988942 18.107235 -12.496868 15.3768425 10.526383 18.186571 -1.1801376 2.0155344 -6.3449273 -1.7063981 30.537235 11.320873 -20.988333 -22.45561 0.98409206 2.501795 -10.357087 3.334511 14.625621 8.786697 -2.4552372 0.8450706 11.142832 15.155027 5.321483 28.484941 -2.5113826 -2.5232112 -0.09236796 4.781184 7.0118494 11.995347 7.8028274 3.8219712 -13.471596 -1.1580713 9.54177 8.746363 6.8595867 -11.829062 1.2089034 -1.2838285 2.1470885 4.303254 -8.720129 -0.6534621 8.636385 -17.723558 -0.645168 -1.4987481 -10.535244 -3.3266916 22.45934 -7.3529644 -8.426952 13.057117 -11.244076 12.559684 -36.247894 4.0484233 -12.763433 2.2783806 -11.631971 12.741592 5.090573 6.7246723 -10.234803 -11.004241 3.321534 0.75189006 25.600498 -1.3774637 -12.916514 -2.212002 -2.0691662 -4.41512 6.5629888 -6.922288 8.315601 6.477303 1.290315 -4.7785587 -7.1033597 18.039415 13.835407 -1.1464436 -2.12567 1.7299485 5.9984126 -6.408245 13.63469 -17.34073 -13.374397 -6.679438 4.0040545 -12.377534 -0.35052544 -7.9718385 13.455079 -0.8180464 3.7517316 -9.921723 15.906584 -8.985813 -9.567127 -5.3087664 3.046179 1.8401263 6.116959 28.29797 -7.7608757 -12.215809 14.608156 -7.3336763 -8.596705 0.02795273 -8.307627 -3.861961 18.325745 7.5679216 3.6203046 -7.3629665 14.111002 10.152898 16.14638 2.5637457 13.908569 -3.9391458 9.340191 -14.311652 6.9014215 0.61735225 7.6179495 11.131539	(R,R)-bis(2-oleoylglycero)-3-phosphate is a lysobisphosphatidic acid with (R,R)-configuration in which both acyl groups are specified as oleoyl and are located at the 2 and 2'-positions. It derives from an oleic acid. It is a conjugate acid of a (R,R)-bis(2-oleoylglycero)-3-phosphate(1-). It is an enantiomer of a (S,S)-bis(2-oleoylglycero)-1-phosphate.
52951054	-0.7793375 2.3009787 -2.3566322 -3.7736263 -4.4542933 -9.297907 -5.757046 3.765736 0.8189088 5.390468 10.197702 -9.480144 1.1532216 17.149708 9.349116 -1.2028806 12.905126 0.15686668 -17.740461 3.868597 -4.29997 -9.320587 -1.0531123 -9.300111 -1.8497943 -2.1546395 0.6895634 16.943981 -4.272418 -3.0067396 0.6721146 -0.57753867 6.937193 6.5463433 5.9637084 5.043005 2.8689637 3.1266022 0.49384823 -3.501065 0.92963123 1.5576979 -0.18627074 -11.439923 2.3689907 -3.456611 10.190807 -5.3317933 3.7467973 10.809409 8.259027 -2.3490982 6.8078365 6.9882145 0.2354528 5.7318645 -7.9874077 -4.8676496 -3.6740837 -4.7428093 -0.23237874 -6.1816916 -2.0062187 7.477337 -1.706408 -2.7102714 3.776207 2.3105798 1.3840733 5.4565563 4.7793627 -0.6813929 -4.937869 2.9477813 -1.4078008 -4.7739944 -10.245769 15.3379 11.8227005 6.553772 -1.7222246 -3.6884866 -0.09505491 2.8114142 3.2822042 -2.5591688 0.1887536 -5.059261 14.7263975 -5.3278623 -1.1096164 -7.022493 1.5347455 0.10088132 2.0982435 2.6868396 3.7074833 2.1373415 -2.0065837 0.36265376 1.4427421 -10.000879 -10.061596 -2.5748813 4.9682493 5.0483603 -1.9286426 -3.0182853 5.024271 0.60050654 -7.542266 -0.8138804 -6.275906 -2.7364972 7.861312 -6.778642 -1.1372708 -1.0291518 6.375467 12.371973 6.9255543 2.114979 -2.429341 -2.670038 9.105487 -12.703428 9.303128 8.616543 -8.08146 8.548992 4.879449 0.6954263 -13.639549 3.374452 16.102997 6.054706 -2.1383858 -0.6014561 9.132778 12.530422 -8.769552 -3.8551097 -2.4436324 9.825677 12.819847 -14.943877 -3.5621285 2.3547616 -11.913209 1.1684979 6.1876235 -5.162501 -20.684193 8.068944 -3.2210982 2.053246 8.035237 5.108413 4.5460362 -10.265069 -7.4552307 2.6532102 -3.598223 -8.330396 8.047362 -2.2549424 14.070758 10.45856 -5.0323744 -5.883082 2.5754514 8.999852 6.613958 -1.4300128 -0.44965047 -2.5285664 8.109758 6.3294206 -6.0767574 4.2197056 5.478823 -3.3311765 -12.378774 -3.9141946 5.692192 -2.6145494 -7.0675955 4.1996818 0.41605505 2.3872821 4.5148244 2.8146062 2.9531007 0.078945875 -4.8271594 1.5552905 6.30379 -4.984738 -1.1765907 0.8373498 2.773516 -8.809167 4.4917693 5.623867 -1.7278041 -0.539126 -1.5801584 -5.413081 5.5010853 1.4226882 -3.076034 7.3702817 -0.45291793 -3.738028 4.9321446 3.3660345 0.98018384 4.825322 0.6408018 -2.9743736 3.1803646 -7.6955853 -7.1159587 -0.6843097 -9.780469 -2.8652108 6.3053927 -1.9579033 3.763433 -4.1435204 6.353769 10.144702 3.9943304 -3.2189934 -2.9319782 -0.046620987 -1.0695162 0.4468419 -2.6159806 -7.835788 0.19092439 -6.217622 -6.2619085 -2.0381393 2.8069165 0.9442873 4.0140543 -0.36344188 -4.748977 2.160691 2.0659976 9.335291 5.8772955 2.5625904 -4.266908 -2.2107584 4.374823 -9.681564 0.8767936 -6.267179 -2.1504393 -6.708081 -7.182742 3.5715985 -9.228965 1.3463507 1.7121625 1.3787426 3.727311 6.0423436 3.8707302 -5.894391 -0.020503454 14.863023 11.489279 -0.8952263 3.180679 6.858162 3.0852227 -2.2218733 -17.840364 -4.041702 -10.874805 6.5101757 8.413089 -8.149934 0.47542456 -1.0972812 13.771142 6.315212 4.258912 1.7051228 12.920475 -3.0079277 0.45816422 -9.818801 3.6391153 -0.35278216 4.694797 5.749563	Nigrasin j is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 3 and a 6-hydroxy-2-methylhept-2-en-6-yl substituted tetrahydrofuran ring across positions 5' and 6'. It has been isolated from Morus nigra. It has a role as a plant metabolite. It is a trihydroxyflavone, a monomethoxyflavone and an extended flavonoid.
5460783	0.37442583 1.1866426 -0.22464827 -2.3377717 -3.011565 -3.511294 -0.2625463 0.016134536 -1.2899107 0.004548274 1.7370446 -3.6988935 0.17317882 -0.07076921 -1.7634835 -1.3728772 -1.8390634 -1.2004951 -3.0527463 1.3353113 -4.023928 -2.7789311 -1.4348974 -2.152045 -1.9222246 0.75240356 0.31377488 1.777539 -0.38735902 -2.3542757 0.1937809 -2.3026388 -0.40101707 2.2914026 3.0090976 0.93338436 -1.1731342 0.8436989 -0.6274474 3.435713 -0.93631923 -0.64225876 -0.7644699 -1.2036706 -2.1954558 0.3239473 0.32919672 0.59218574 -0.993009 1.474833 3.192422 0.58263344 -0.2183547 1.3497063 1.2107108 0.68299663 2.0208213 -0.3357644 -0.913021 -1.3711712 -0.77026516 -2.166003 1.9597348 2.8148441 -1.8116933 1.5331815 2.5461826 1.8760854 -0.3930149 -0.5394958 0.185318 3.286323 -3.6914177 -2.149695 -2.0155365 -0.81344384 -1.9389236 0.49567768 -0.13375571 3.2213535 -1.6903409 -0.76676726 -1.2945058 2.0270047 1.2983004 -2.1736348 -0.11324011 1.6284249 1.8562735 0.3193203 -1.437692 -0.8757896 -1.4154861 0.94455314 -1.7967705 2.8405337 0.36608028 0.97205985 -2.0751696 0.3411603 1.777318 -0.65462625 -0.6288445 -0.7379218 -0.6336054 -1.6747034 -1.0747058 -0.3055762 -1.2467123 0.5501293 -0.5469133 -2.7915614 -2.265981 0.4053665 1.478714 -0.3674958 2.0282998 1.0528146 1.5413826 1.5837322 1.1019195 -0.64915353 -1.821982 0.24702159 -0.0021860516 -1.935131 3.2677248 3.477605 0.08258151 -0.9716686 3.585001 -0.4173719 -2.512574 0.7038673 1.5801122 0.08275983 -0.5648839 0.35784054 4.0015297 -0.8521031 -0.9406141 -0.5584922 -0.7538492 1.6592352 2.757048 -3.2984521 -0.5451931 1.2011777 -0.22551927 -0.26747566 -0.6062995 -0.5367731 -3.3496492 0.6974797 0.92594206 -0.37526768 1.4950604 0.91487074 0.72358197 -0.97934276 -1.1651444 0.46841085 -0.017709568 -3.026577 -0.3809591 -2.4675128 2.5934484 1.5185573 -0.97315955 0.08722919 -1.2953943 2.709501 0.15593603 0.9328883 -0.57072973 -1.7561959 2.71583 2.2935274 -1.9810289 -4.5376687 2.1936874 -0.1995925 -1.6361794 0.54633707 1.607416 0.28737763 -1.5007236 1.1975075 1.5084103 2.4072616 2.4632206 2.8968818 0.93749696 -2.0040412 -0.640019 -0.6321207 1.2813147 1.2600303 0.277392 -1.034012 -1.6654861 0.6464531 1.1111014 1.6408072 -0.28825012 -0.29268873 1.8507606 0.3183216 1.6641986 0.59869325 0.5485156 -1.3763204 -1.1925855 1.2651689 0.57040477 1.4337435 -1.4101312 0.37895873 0.90111876 0.9196598 -0.4970244 -0.61041015 -1.6764269 0.43138564 -3.9081728 -0.12208769 -1.0665015 0.043347895 -2.4717255 1.9027486 0.4768876 3.1582966 -2.055183 -1.4169031 2.258595 -0.15765902 1.425941 -0.7847252 0.32486984 -0.296611 0.078972876 1.1590542 0.5786073 -0.19186474 0.6694951 -0.85364723 -1.1164389 0.51755464 -1.4010514 -0.4918192 1.8343903 0.87532836 -0.66081285 1.6365899 -0.91505206 0.6190264 1.1734277 -0.98639274 1.0913417 0.8981524 0.19807789 -0.73846763 -0.13071683 1.006171 0.86523396 1.4755268 1.1344156 0.76743805 1.816495 -1.2332649 -0.5405802 -0.7597402 0.82582027 1.5072842 2.7005672 -0.76671463 1.9234661 0.26249206 -1.1957778 -1.2758754 -1.5904433 -0.63088393 -1.4069233 1.022754 2.4841924 -0.43003923 -0.29157308 0.5856127 0.806505 -0.6317625 4.4146037 0.2336039 1.9672761 -3.5066566 -1.7803386 -3.2567139 -1.7604495 0.28814092 1.056397 0.5031986	L-valinate is the L-enantiomer of valinate. It has a role as a plant metabolite. It is a valinate and a L-alpha-amino acid anion. It is a conjugate base of a L-valine. It is an enantiomer of a D-valinate.
547	-1.4060043 1.4914465 -0.98132473 -2.3457437 0.65830135 -4.3860536 -1.1777359 2.0364952 -1.2919757 1.0387791 2.5961688 -4.240482 1.2678595 3.8488715 2.9904132 -0.26865238 2.508542 0.37713078 -5.3030186 2.4233983 -2.5243142 -3.287367 0.44624734 -4.552919 1.6303686 -0.11413288 0.41264385 4.079023 -2.0430675 -1.9250559 -1.1570022 -1.2169745 2.4127917 2.412475 -0.26669237 2.8488557 0.42750514 2.184505 0.47336125 1.1875272 -2.2717648 0.83411026 0.9633825 -2.774497 -1.2778885 -0.74369514 3.8102534 -1.2252301 0.23816907 4.2486076 2.8272703 0.98573065 1.8750327 2.9393837 -0.77573895 0.93154764 -2.8575342 -2.0080657 -0.85676163 -0.74027663 -1.2723534 -2.2072148 -0.30448118 1.4907393 -1.2524887 -0.3348064 0.45945576 0.49853194 -0.4943642 2.2745428 2.0026455 0.41177133 -0.7293592 0.6725127 -1.2837822 -2.7177093 -2.7811642 3.416169 3.1374116 3.187642 0.88325846 -2.929473 -0.13958935 0.15963688 0.80909175 -1.076721 -0.53616273 0.009433225 3.8343692 -1.7131708 -0.55443645 -2.1455483 -0.022692531 0.8160869 1.1157176 0.94288397 0.6024517 -0.18705018 -3.6033025 -0.48197725 0.6726338 -3.1495888 -4.329539 -2.0158694 2.054169 0.4244592 -1.0814373 -1.6197344 1.0136123 -0.13061337 -2.228161 -1.3135232 -2.404481 -0.88968015 2.630738 -2.2513433 2.387756 -0.15518396 0.48737952 3.4949038 1.5152537 0.28503048 -3.6439953 -1.3942659 3.386277 -3.17055 2.106779 3.6832485 -1.3966022 0.6871039 2.092735 0.64740586 -4.0070343 -0.21092969 4.3055344 2.6004164 -1.2402195 -1.5974846 4.5771136 2.393413 -2.1032038 -0.33174148 -0.58228874 2.7132466 5.7146916 -5.157912 -1.5300542 0.85875094 -3.5022266 1.6418539 4.4042363 -2.2790446 -6.970154 1.1268082 -1.8589017 1.8036644 4.0021443 1.6532818 1.0116279 -3.1239154 -2.8822775 0.16406038 -0.8920351 -2.1969876 3.1071913 -2.3286247 7.060987 1.9800068 -1.4259723 -1.5486616 -0.061049737 1.0996587 4.108936 -0.30520853 0.8808255 -0.6535384 3.552845 0.8928145 -2.9762714 0.56858844 3.820209 -1.9797769 -4.99394 -0.83247924 3.125604 -0.21090578 -3.2848625 1.0660797 -0.69314307 1.5206654 4.3586164 0.46293044 1.0113442 -0.6555371 -3.582555 0.7003071 2.590069 0.12240275 -0.04325667 -1.6309288 -1.2902701 -4.158872 1.199541 1.9946846 -1.3193946 -0.8097508 0.3808159 -0.67857546 2.9444008 1.9097168 -0.39822853 3.230836 0.56138307 -1.1997703 3.0038378 -0.3478145 -3.0254807 0.58377576 1.2964295 -2.179797 0.7062351 -2.4956582 -3.3661313 1.1805671 -4.4667277 -0.14933261 2.5311804 0.35953164 -0.9790439 -2.118815 2.1028204 3.9035482 -0.01604965 -1.2801809 -1.9090307 0.4074036 -0.13406634 0.45769152 -0.7117224 -1.2017251 0.6494087 -1.9501804 -2.043104 0.51131177 1.2681578 -2.3660913 0.801966 -0.2623316 -1.7908196 0.8056301 2.1955223 3.2548552 -0.44744608 0.5739073 -1.9783654 -0.52525353 2.1241038 -3.2927897 -0.05647883 -2.9256465 0.31274173 -3.6504002 -2.4703627 1.2481459 -3.8040037 0.021957666 0.72541463 -0.060455486 0.9484185 1.6092739 0.6348238 -0.23917481 0.7971426 5.677078 4.125748 -1.3081908 0.9993303 2.2027688 -0.1215103 -0.44782943 -4.5773973 -2.871792 -1.430176 2.002652 3.315302 -2.9428878 2.1970088 0.07481082 4.1212845 0.2881794 2.660699 -0.59711826 3.3165624 -1.0059273 0.27783585 -2.8171802 1.9900359 -1.3448553 2.589379 2.2936606	(3,4-dihydroxyphenyl)acetic acid is a dihydroxyphenylacetic acid having the two hydroxy substituents located at the 3- and 4-positions. It is a metabolite of dopamine. It has a role as a human metabolite. It is a dihydroxyphenylacetic acid and a member of catechols. It derives from a phenylacetic acid. It is a conjugate acid of a (3,4-dihydroxyphenyl)acetate.
3747	-1.501845 5.2595115 -1.8186939 -3.9491746 -0.6669967 -7.244585 -7.3078027 2.952443 -3.1148305 1.1325655 6.0608444 -6.953462 -0.17089835 8.654973 4.0321083 -2.5204883 2.1749258 -0.16224317 -9.521546 4.545157 -5.9272118 -2.5281188 -0.7719728 -5.833822 -0.3734397 -1.9099671 -1.7556196 7.7413235 -2.4795961 -4.287904 -0.38416618 -0.41690472 2.283512 2.531114 1.4123578 4.3097496 1.804443 2.0106428 -0.6999662 -0.4739571 -1.1247691 3.1833763 0.38596067 -6.43813 0.026493609 -4.5905323 7.834167 -4.067014 0.4931567 3.9665012 7.8341546 0.36161256 3.0749514 3.195931 -2.2059355 -0.7919157 -2.6362128 -5.7422357 -5.2073326 -0.399888 -1.5560478 -1.6527284 -1.4799261 2.9030359 -1.2574033 2.964778 0.57347715 1.217345 -0.7793448 3.3900068 -0.52579725 2.5355115 -2.3821037 0.9610389 -2.8094094 -2.0623586 -5.953125 9.304275 5.7340446 8.493141 2.0238218 -2.8667178 1.5181034 0.3399283 -1.1672386 -1.5705049 1.3454022 -2.3760984 9.74882 -3.146678 -3.1920393 -8.525576 -0.6554716 0.5534947 1.4212755 1.3947808 0.5714532 0.77488905 -5.2471576 0.91712004 -3.5564854 -5.261488 -4.5407596 -2.196976 3.8404348 1.1416161 0.7500484 -5.6604667 1.399052 0.37840834 -2.6747682 -4.8935013 -5.3550706 -1.361171 5.8903036 -3.9004254 2.364202 1.0976026 1.4736233 6.368361 2.822344 -1.2100219 -4.448391 -0.75890934 7.948356 -7.2752337 5.7648053 6.166257 -1.0832802 0.23550224 6.2930384 0.4969161 -6.8949494 2.3136754 6.8534646 3.9181979 -3.2466178 -5.2237077 0.035411388 5.7977195 -3.034435 -0.7598262 -2.2095847 4.5728545 10.0396185 -7.175816 -0.3928917 0.42207056 -5.782418 0.44678754 9.001748 -5.2589912 -12.821774 3.2126634 -1.4768454 -0.7727268 2.5367022 0.40200716 1.3335897 -9.054003 -0.84746885 -0.3414687 -3.1416068 -4.275182 6.3907447 -1.915444 10.020105 4.337119 -2.9490535 -3.5080914 -0.18566489 0.42395365 5.6804547 -1.131357 1.8920784 -4.3642516 4.3158274 -0.006121531 -6.0174494 -0.18452802 6.466332 -0.23873396 -6.0754557 -1.8980613 3.1710122 0.556297 -6.6566873 4.660301 -1.955838 0.39491963 6.3155894 -2.3341284 -0.052975245 -2.0972338 -4.622512 -4.5123744 4.12437 0.44844255 -2.0969257 -0.7256812 0.48794666 -8.265205 1.1771717 3.6683085 0.08080566 2.1248379 -0.086148664 -2.152199 5.7797356 1.8864064 -1.7287548 5.6068087 0.7041667 2.0851417 4.169016 2.699871 -1.9953742 4.4644156 -1.2549928 -3.2393398 1.7827556 -9.400985 -6.6374125 -4.4940085 -6.701032 0.98957855 8.475484 -2.4258072 1.8420429 -3.1698096 2.9321358 10.202746 3.2401602 -3.2571187 -2.7943475 -1.515882 -2.6485057 1.090921 1.0944663 -1.3845304 -0.34454697 -4.821341 -3.8608708 0.4417448 0.2282397 -2.4627016 3.6506095 -0.48595908 -5.450907 1.4362304 1.1321667 5.234242 5.2525926 -2.2294614 -4.5406523 -0.014194109 3.3143163 -3.6633527 1.5306957 -5.9940386 -1.562472 -2.6201406 -5.5433846 5.6115937 -6.2944775 -0.22841972 -3.2126122 0.64428246 -0.40757182 5.068719 3.5247228 -3.5663002 0.3534581 7.9737277 11.936716 -3.0124683 4.4818954 5.201116 0.7924264 -1.1651359 -8.310504 -7.2019086 -5.731897 9.221903 4.0795307 -2.688231 3.1487129 -1.0473219 6.177066 0.8304797 1.4484488 2.6676788 7.741179 -4.138513 2.142928 -5.446148 0.23340985 0.5547236 -0.5307983 5.3809404	Ipriflavone is a member of the class of isoflavones that is isoflavone in which the hydrogen at position 7 is replaced by an isopropoxy group. A synthetic isoflavone, it was formerly used for the treatment of osteoporosis, although a randomised controlled study failed to show any benefit. It is still used to prevent osteoporosis in post-menopausal women. It has a role as a bone density conservation agent. It is a member of isoflavones and an aromatic ether.
25201854	2.7728603 3.8260913 0.9662277 -5.2656655 -0.3598531 -5.9270425 -4.8814793 3.1865602 -2.1501646 3.5532362 4.011857 -4.200351 0.37178457 3.2024114 -0.7391739 -2.320655 3.2839742 0.27676693 -4.9027357 4.099628 -6.8427377 -3.1956425 -5.7291985 -7.170622 -2.118736 1.4050796 1.7439438 9.458064 -2.6900113 -3.7092812 -0.83706915 -1.6099845 0.67764795 3.8885336 3.6397336 0.9975461 0.49221152 5.550629 -0.10581359 2.783389 -5.1138825 -0.04340887 5.095065 -1.0190533 -2.7178886 -1.9442265 4.5960417 -1.7784828 -2.684109 4.018564 7.4708037 -0.10203597 3.5817149 2.7098706 1.0013556 0.4086032 0.53718644 -1.8739123 -3.1345627 0.42351544 0.53668463 -2.2002115 -1.6640968 4.116676 -1.0472429 1.9330906 -0.012554765 -1.6304747 3.6276412 0.31743187 -0.293073 4.090591 -2.8584714 0.25889993 -2.14778 -3.8108184 -4.6270366 5.442002 3.330545 5.0139956 -2.586063 -4.9287877 -0.022862948 2.0940788 1.920264 -4.5877624 2.540676 0.4538414 7.0291233 -2.2689998 0.4289428 -1.0925546 -1.4827715 2.219025 -2.7604136 0.6165832 -0.082036465 -1.880708 -3.4296243 -0.7539754 1.3322906 -3.098962 -6.8296237 -2.722237 2.0160177 2.2055352 -2.234056 -6.7298827 -1.4930644 5.9206877 -3.4348667 -2.106566 -1.4607244 1.3683662 5.5317254 -4.2577987 3.5442603 0.20992044 3.593591 4.1020284 3.1540987 -0.30285898 -4.989391 -2.6933436 5.3543854 -8.959803 7.3575106 5.430176 -0.239369 3.1699867 6.622491 0.44342303 -7.470167 3.4285836 6.4587507 2.8265057 1.9766667 -0.16290832 6.907077 3.8249989 -3.144239 -0.083051614 0.70844996 5.3807297 5.972726 -6.0907364 -1.3121352 5.5672927 -4.718194 3.2518637 3.364646 -0.47633383 -6.8527064 -0.39209354 0.5141778 -0.15486635 5.838286 3.0373418 5.0455947 -3.6509027 -8.378729 0.3490169 -4.1852484 -4.586188 -0.024818297 -6.1829176 8.118155 3.7420902 -4.543256 0.44780427 -0.72444564 0.8185049 3.8922343 -0.24718589 0.5244751 -3.3089736 3.2628412 2.7379034 -4.0881147 -1.9269879 5.8860645 2.3745644 -4.4040785 0.40807366 3.7177043 -0.4161163 -3.2330914 0.7559239 0.7568054 3.4068618 7.526293 4.2783384 1.2127954 -2.594495 -5.137676 0.5408683 2.3527844 2.8680763 1.873118 1.3308772 -2.8036923 -3.8977792 2.6419394 5.199957 1.1987528 1.4253974 0.783156 1.6739712 2.4714408 5.63367 -2.1994526 1.3918313 0.34503335 -1.9746683 3.6703033 1.5937003 -4.23708 -2.8430977 0.46611124 -0.46069825 3.5777779 -3.1434186 -6.016779 0.6850014 -5.260085 -1.4900563 1.9586921 -0.4487568 -2.9808433 1.0170022 -0.6446605 2.9362583 0.5228991 -2.68713 0.42139924 2.6855755 3.1579967 0.6620602 0.816406 0.7594602 0.59726375 -2.934309 -2.4054544 -0.4516341 -1.4184732 -3.9667642 1.5643775 3.213333 -4.699723 0.23890632 3.6212244 2.7239351 1.8340961 0.9877289 -2.6168323 2.4281905 5.2898965 -6.9618144 0.6956983 -3.6525767 -0.64320004 -2.22089 -2.4895754 -0.753978 -4.818587 -0.9157441 -1.2850146 -0.67916715 5.0122795 1.8067416 -2.1297326 -0.41231936 2.272596 5.8765187 8.888323 -3.408214 0.21550438 -1.7495295 -2.9771929 -2.8609138 -6.992873 -6.52356 -4.493148 0.75293756 3.131843 -4.639361 -0.41798255 -2.5616908 6.5042567 0.450783 4.993512 0.25036758 8.125549 -2.0614028 0.97590387 -7.634446 1.2742344 -1.6913179 2.5237951 5.8625607	Cetraxate zwitterion is zwitterionic form of cetraxate arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a cetraxate.
5284499	2.3373294 3.3054533 2.3741457 -5.8552923 1.3830771 -2.4515398 -2.7281423 3.9448519 -5.4642587 4.3710485 5.333333 -6.5740876 1.5111649 -1.4273932 -0.74474424 -3.4552054 -0.12830791 5.041942 -7.4022355 -0.6810616 -3.3606846 -2.2878544 0.28979483 -10.752133 -2.244497 6.3394284 0.40620175 7.9991813 -4.689648 -4.4664726 1.1143 -3.949673 -1.2807326 4.371039 7.4518914 4.9824586 -4.120493 11.252346 -2.176265 5.170158 -0.9295704 -8.555539 -0.4257651 -1.4648867 -7.6216664 1.2357302 -1.6883979 2.7553608 -0.2457199 5.219778 5.034657 3.3231347 5.345568 4.2795506 2.485568 -6.697822 0.73475087 -0.8208779 0.9816994 -3.3608632 -1.5928375 -8.550791 0.30392542 10.590505 5.705027 0.20571923 -0.92949194 -1.628892 2.6451654 -3.6080167 0.2739607 -2.6080012 -3.3518047 4.4502373 -1.4165825 0.9980005 -0.20314209 6.3800254 1.7561728 0.070258245 -5.0130854 -0.3983569 0.9749536 6.246093 1.3576224 0.28123036 2.2902293 1.3966185 10.313465 -5.820429 2.2895088 5.1713715 6.0575905 -2.3275886 0.32302994 -1.4814667 0.46310255 0.5658352 4.6018977 6.262711 4.041341 3.971246 -4.508744 -0.01137726 -7.03617 5.3672576 1.8537688 2.1573083 4.063166 7.0293584 -4.295683 4.8236876 -7.285508 -2.7321892 0.7051761 -0.7932662 -2.5922825 3.922863 5.076974 8.694913 10.531251 3.3610716 -3.753921 0.24068387 3.759614 -13.158381 5.6653905 9.011869 -0.46025 6.102062 9.455878 -6.850941 -3.3144052 3.0375898 5.842558 -2.4299767 4.147736 2.0508862 10.914937 0.69609183 -6.236829 1.6866212 0.9953309 3.6975613 8.390734 -12.414233 -4.835691 9.095842 -7.5856495 1.0809823 1.875521 -0.79148626 -6.0538836 2.8497694 -4.2583804 3.1482205 3.7915583 8.302795 12.620485 -0.76873314 -8.481214 2.445414 -4.450431 -5.908585 7.0537243 1.7541182 3.7656643 8.302796 -3.486276 6.3782697 3.468985 7.1859913 -1.1362402 1.1687684 -2.2278383 -0.013594285 10.649054 3.7570612 -9.819672 -9.63216 0.07192944 1.5158281 -3.546123 0.7691727 5.9245267 3.5741088 -1.2182698 -0.14937426 4.2447133 6.790735 1.078204 10.709559 -2.5830874 0.070973925 0.45280296 2.7527566 1.4487263 5.204181 4.867025 2.194223 -4.26549 -0.33424097 3.0574791 2.5941954 1.8334802 -6.494007 0.18188107 -0.99848855 0.23877363 -0.18661869 -4.0157666 0.2564492 4.7538867 -8.71715 0.6457715 -2.330348 -4.5818167 -1.9497603 6.9137554 -4.0541773 -3.3506553 5.721044 -4.356564 4.2983317 -14.897027 2.1761525 -4.9482164 -0.36880893 -4.499929 5.4979887 0.62776107 1.1523325 -3.3593917 -3.2287066 0.35084882 0.07264303 9.10177 -0.2510536 -4.0758047 -0.2310311 -1.7885103 -3.04381 2.8289073 -1.9745511 2.3673847 4.332942 1.746247 -1.8701952 -3.6668746 7.8421297 5.496488 -1.185759 -0.69594014 2.1681046 2.4324102 -3.6580918 5.7078013 -6.21356 -6.8291545 -4.0766897 1.2220311 -4.7020674 -1.8506627 -3.403308 4.5880485 0.36583948 2.3315666 -5.4167986 6.837251 -2.0752833 -4.531433 -3.6118944 0.38333938 1.6985136 0.012165295 10.295005 -2.7190318 -2.6576536 6.8013787 -4.192951 -5.0401697 0.22672647 -3.0131814 -2.103411 7.475896 3.7705412 1.198517 -1.5447643 5.88049 6.5191846 5.4841943 2.307232 4.52293 -0.065519325 3.5534399 -4.9535947 4.715458 0.26102805 2.6741774 3.9960475	(9Z)-octadecen-1-ol is a long chain fatty alcohol that is octadecanol containing a double bond located at position 9 (the Z-geoisomer). It has a role as a nonionic surfactant and a metabolite. It is a long-chain primary fatty alcohol and a fatty alcohol 18:1.
52937880	-3.8603878 6.463901 -3.0946865 -12.366527 -3.1990674 -18.250443 -5.598082 6.946996 -8.197961 4.704298 10.090167 -16.116522 4.711703 6.99784 5.2402387 -5.7415996 3.5420165 -1.0601856 -22.137632 7.4465294 -13.220533 -9.595364 -0.80805963 -15.949045 -3.127292 -0.760481 3.3833995 19.482126 -5.250057 -11.902722 -0.7520822 -7.6652813 -0.16017187 10.063557 9.290517 8.881733 -0.53248495 8.924993 -0.487807 7.1572647 -2.2994883 -1.1176171 -3.4430525 -11.113227 -10.691862 -3.8938406 8.002884 -0.93697846 -0.1620484 13.67997 14.292528 0.30837557 6.1588697 9.06239 3.8834636 -3.204802 -1.082222 -6.1848283 -5.803997 -4.0106235 -5.106984 -6.579293 5.0305796 10.119753 -8.999976 7.6904817 6.624377 3.72342 1.413739 4.4990587 2.17902 8.588221 -14.468729 1.159808 -8.4759865 -4.2362037 -11.65549 7.7016835 11.328615 16.279137 -5.9380364 -4.032694 -4.4473047 7.4524508 5.0929832 -7.6296396 2.6199377 1.3457347 15.437686 -1.929693 -3.3874595 -4.308428 -0.76631165 4.971982 -1.3822399 6.164151 0.6552342 -0.049728237 -8.436523 0.12183794 3.0546002 -5.7902 -11.403693 -7.3979053 0.96913254 -1.8144182 -3.0722718 -5.433311 -1.7484002 6.1643434 -8.051592 -9.994105 -16.26214 -0.28066456 8.460857 -5.149349 6.433204 8.577229 3.8037708 15.032738 8.277884 -1.4668787 -7.582038 -0.9767793 10.229634 -18.205444 19.258596 16.946959 -1.9189225 5.448251 19.686872 -2.8646631 -20.385603 10.455324 14.266847 2.7312593 -6.217967 -4.3559313 17.340384 7.389881 -8.892407 -4.3218775 -4.177508 9.248369 17.062975 -20.554424 -0.5921632 5.0833464 -13.333767 1.3537501 6.657175 -6.0439277 -25.716509 7.188624 -0.56564254 -4.119052 10.89562 5.0085564 8.458426 -12.617216 -11.18048 2.1395118 -4.057233 -14.149195 5.9208713 -8.925499 19.781475 12.7551365 -8.445188 -2.0948935 -4.359015 10.103805 8.347454 3.6871293 0.89604074 -9.493041 14.703035 10.452334 -16.472391 -13.293556 13.961128 -3.1208193 -12.0646105 -0.09528711 11.070084 -0.3767859 -14.960582 9.259045 2.3053122 8.38587 15.655843 10.041889 2.368462 -6.481034 -7.4656267 -2.8622901 11.4888115 1.5597323 0.46285954 0.128344 -3.3901346 -12.663859 6.271934 8.220859 -1.4238782 -2.10423 6.495897 -0.000225408 10.735482 6.3374276 -2.81142 6.5915823 3.2150424 -2.1913743 7.416201 4.4519672 -5.927169 3.2565036 4.1224666 -2.1336231 1.384777 -3.8478718 -12.170045 1.805862 -20.26832 3.7759926 2.300988 0.050416477 -4.5751796 1.9436669 8.386694 12.780301 -5.8896813 -6.9909167 4.6141005 3.0437257 4.41433 -2.6166682 -2.6597002 -2.4296858 2.8167233 0.6278745 -1.6048131 -2.6036277 0.9037849 -4.2826214 0.5269602 0.3915689 -9.74959 4.410035 10.538625 7.6454487 2.5433333 4.1776547 -7.3156266 0.11235361 9.054872 -8.855554 4.6090946 -4.1754484 2.7692666 -9.651527 -6.8901186 1.3868409 -4.8604126 7.016609 2.1176665 5.177484 7.3491564 1.7664231 1.1322958 -7.8220925 3.938711 16.013777 16.398674 -5.9893904 3.3288329 6.778176 -0.57502717 -5.5636587 -17.390177 -4.1034784 -7.8661256 9.450692 9.601255 -2.8356118 5.5037417 -2.3695946 9.610602 -2.1464622 11.68452 3.5122497 11.464802 -11.357141 -1.3118644 -14.638532 3.5392523 1.6813619 6.039344 6.531063	(+)-jasplakinolide Z5 is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a depsipeptide, a member of indoles, an organobromine compound, a member of catechols and a carboxylic ester.
688379	-1.9605979 4.216191 -2.1938055 -4.491443 2.1962202 -8.268005 -4.993091 4.051417 -5.1414456 2.4163315 4.048849 -6.3162518 1.2088817 -0.009275015 1.0235167 -3.5281293 0.5425975 -0.36746067 -8.588787 3.6576445 -5.5627546 -2.8281493 0.28891435 -5.335511 1.2772781 0.3544577 -0.071477085 4.582697 -3.1075075 -6.256944 -0.90415096 -2.6215322 1.9935857 3.7886004 -0.27686447 3.4629586 -0.006689951 2.90748 1.4001446 4.176889 -3.5589051 2.7526178 0.5665369 -2.9481292 -5.0871267 -1.5687003 4.391352 -1.2324533 -2.9340909 3.8386288 5.32223 1.5769386 1.6834668 2.294994 -1.0827017 -1.289 -0.75611544 -2.9002924 -3.858575 -1.3805901 -0.0028610155 -0.4239297 2.4758523 0.80290186 -4.1016755 3.667355 1.6162714 1.7806342 -2.123878 2.6017313 1.1694809 4.1584554 -4.3855276 0.7500175 -3.322369 -0.07597351 -3.02981 2.3395898 3.676651 7.8562765 -1.4508152 -3.71545 -1.8121145 2.0555758 1.2614746 -2.0149536 0.898998 -0.03805855 4.7713523 -0.52787554 -2.3918967 -3.8586068 -2.6772752 3.5180285 0.11575371 1.3739942 0.2832247 -1.1898186 -6.513239 0.9852187 -1.2537028 -1.2106266 -3.146236 -2.4267373 1.3642296 -1.8660691 0.51898247 -4.1647277 0.59565717 1.8375318 -3.8042023 -3.7988725 -4.806659 -0.42527 5.115082 -2.6825213 4.872681 2.1661665 0.92535126 5.341258 0.7363185 -2.35943 -4.613571 -1.203169 6.243777 -5.054277 5.1453876 7.3891044 0.4733678 0.2939687 7.110685 0.8627112 -5.6301265 2.8595498 5.0951176 0.7958114 -4.1842074 -3.9294615 3.5979807 3.0591507 -0.97174686 -2.0611544 0.38945657 3.7620451 9.327308 -5.685543 -2.0663712 3.1722286 -6.364095 0.9160811 7.9340615 -3.7150831 -8.056505 1.6625824 -1.5442541 0.083964646 3.926795 0.7341383 1.9807248 -6.458769 -2.6708517 -1.8985926 -3.3264053 -3.7406993 4.5495157 -4.711427 9.552599 3.3879218 -3.0346777 -3.1750982 -2.4608495 -0.40224355 4.8468266 -0.30123544 3.6406782 -4.0040665 6.452403 1.7031927 -7.1927276 -4.4169035 7.7489386 -1.3819937 -5.1214542 -0.15788107 4.6352406 2.333816 -6.3827686 1.2754483 -0.12227661 2.0526803 9.024743 -0.094135344 0.49713978 -3.265078 -5.737818 -0.81096977 3.7046027 1.6926851 -0.058664925 -2.2532988 -1.7097384 -9.058799 1.6332593 2.349925 -0.12175047 0.77851415 2.7286413 -0.11991418 6.1695123 3.9862747 0.20633392 5.823345 0.8919329 1.540205 4.5848513 2.0717883 -4.056617 2.0761385 0.6262517 -1.1172006 2.3866062 -3.7918034 -6.767895 -1.5731966 -7.727092 2.4291143 2.448046 -1.9636796 -2.2660704 0.28956237 0.5551194 7.989999 -1.7938694 -3.5096803 -1.2923359 2.1902094 0.7328371 -0.17259675 2.3167405 -1.9581937 2.0109034 -1.6352123 -2.3076007 -0.5468799 -1.010453 -2.9662158 2.4014711 -0.08551972 -4.5021243 2.9073567 3.9906652 5.115375 1.7966552 0.39886272 -4.689134 2.686613 5.306481 -3.6849327 1.8440913 -4.9639444 -0.9000121 -4.386556 -2.680846 2.7489471 -2.440281 0.029571533 -0.2596664 3.3861299 3.0548406 1.8370495 -0.492026 -0.5643935 2.786585 6.5532465 7.868627 -3.7835305 1.4271523 3.8774955 0.28596854 -0.7827234 -6.517134 -5.982801 -2.3676789 5.1000533 4.0717607 -2.3742135 4.03655 -0.4468856 3.5997918 -3.2052522 5.100872 -0.6169427 4.627193 -2.4924483 0.88590944 -5.2671723 2.0315876 1.1613533 1.6140419 4.4381046	L-asparagine 2-naphthylamide is an L-asparagine derivative that is the amide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is an amino acid amide, a N-(2-naphthyl)carboxamide and a L-asparagine derivative.
443630	0.10529259 5.205256 1.1026856 -2.029949 -2.0874598 -5.4537253 -0.22496015 -1.0990745 3.2868385 1.7591772 1.4852017 -1.900722 -2.5701785 5.1694756 0.6208017 0.44421932 5.121349 -1.3873804 -9.354629 3.5358033 -1.173213 -7.2299137 -3.0789423 -0.45256186 -3.7039742 0.7873992 0.34877488 3.5277855 0.699205 -1.6194791 0.7947381 -1.4670767 1.7461014 3.805518 5.963792 0.708531 -1.9371518 4.0362835 -1.6980515 -0.1247625 -4.3294716 0.49675757 2.0118325 -1.4795209 -1.567775 1.0069044 0.30657524 1.4966136 -1.5824645 5.078574 2.8897552 -1.9572989 2.4285886 -0.038590357 2.6769733 3.5611506 -2.6919532 3.7827165 -1.6660748 -1.0621538 2.25237 -2.8459935 -0.7420121 4.799088 -1.8109595 -1.3496753 1.228804 3.9625084 -1.5413077 -3.2305453 -0.938681 2.0385833 -2.8243961 0.49024796 2.0584984 -1.5585997 -2.937956 5.7757635 1.0096438 1.725292 -1.9414489 -2.815817 -1.0512391 1.5345463 0.63088155 -1.8225675 2.9029477 -0.38837162 4.9287114 -2.8743 1.2646425 -0.0066359546 -1.5496463 0.21817353 -1.8048713 1.2801887 1.8650265 2.7892046 -1.7423984 -0.8426795 3.1383898 -1.9301119 -5.6132417 -0.36691406 5.0962543 1.1282542 -0.5703105 0.03734541 -0.53152287 2.6735632 -3.7499614 1.0924658 3.0940576 -1.2047275 6.934766 -3.1826859 -1.2241882 -0.26100022 2.740533 3.2126482 2.3654623 0.8224772 -5.8451076 -1.6020006 2.3575068 -6.306749 4.175506 3.0736349 -3.2632546 3.329128 -0.54257107 1.7001137 -4.806519 2.2887063 9.131168 3.4951298 3.9287534 -0.3903299 6.564489 5.467214 -1.9192898 0.7310557 0.08731052 0.5192094 5.1721916 -2.7681773 -4.784133 4.3979034 -3.2948031 0.089205295 2.9567368 1.4336283 -5.5893807 1.0301812 -1.149698 2.1561632 6.4437304 2.1529896 4.682061 -2.8851187 -4.224143 1.108775 -3.007552 -1.0169333 -0.38998628 -1.050519 10.2074375 1.4265412 -4.2295704 -1.2091249 1.8315254 4.964151 2.7664278 -1.8980569 -1.2858216 -0.19762434 3.2750912 2.9485931 -1.304256 1.8671045 -4.3533974 -0.7680815 -6.213885 0.91644955 1.3433717 -1.7064133 0.26791364 -0.4209963 0.46904194 -0.60126173 3.0144858 3.4565217 1.3419706 0.3815003 0.7805082 2.3434556 3.4887102 -0.24566877 -0.018451124 1.1633835 1.0597228 -1.015208 2.0343866 4.2782817 2.864044 0.62890387 1.0456082 0.4798524 2.0743294 3.846518 1.7455473 0.30263358 -2.2533386 -3.2793646 -0.41433632 0.89658815 -0.99074346 0.7870216 1.8627037 -0.53179014 -0.18009755 -2.1948373 -0.19259965 3.306427 -0.57289505 -4.54013 -2.7768323 0.60235333 1.3022287 -0.9691566 1.3055351 -0.035107598 1.3060147 1.5964416 -2.1891792 -0.29791173 2.2979274 -0.11589946 -4.0368404 -3.011543 -2.1641471 -1.6738069 -3.5896897 0.6376519 2.5285964 -0.7659603 -1.442569 0.034217536 -0.49359757 -1.967837 2.180625 0.66393447 -3.1258945 3.1484313 2.069325 1.6566366 1.3191601 -3.6605 -0.63153 2.0129957 -3.7639084 -2.5182447 -0.49138367 0.8360491 -0.039329126 -1.8872076 3.1056867 0.08431888 1.7208674 -1.8650327 1.7928163 0.1410973 -1.5831181 3.138491 4.484039 5.06829 0.013590798 -0.2521373 0.9620023 0.6448683 -2.601768 -2.7418761 -1.0972292 1.1509426 2.7138963 -3.9766471 -3.122037 -1.1969941 4.8169026 2.9954493 0.34200674 -3.6928546 8.754694 0.6614331 -0.43452138 -6.703392 1.5078855 -2.473482 4.315962 2.6036522	Valiolone is a cyclitol that is cyclohexanone which is substituted by hydroxy groups at positions 2, 3, 4, and 5, and by a hydroxymethyl group at position 5 (the 2R,3S,4S,5S stereoisomer). It is a cyclitol, an alicyclic ketone and a tertiary alcohol.
15942880	-0.16374299 10.094613 0.74052197 -2.1741457 -2.7935138 -11.272442 -1.9304051 4.037473 -0.77309066 2.7787163 4.4403605 -7.2775493 -1.8889993 2.3733168 -0.109960794 -0.6273087 0.31163886 -0.82798266 -12.704713 6.0353026 -7.298857 -8.562801 -3.7491274 -6.16506 -5.132843 3.3650336 2.2387516 5.1338015 -3.0427623 -7.9704523 -0.3816741 -3.0829449 -0.83380073 5.7330837 6.1692843 5.2046843 -0.97762024 6.163493 -2.9426403 3.70081 -5.617121 1.341001 -2.3489022 -2.8014283 -6.595079 2.3431876 1.2768985 2.6675828 -2.753839 4.7370753 7.4534407 1.8481243 2.8706641 3.4421213 6.0582147 0.06333546 2.1983755 2.5501328 -2.7399657 -4.037883 1.2958031 -7.2698135 6.3656435 7.2686377 -3.1751 1.0254841 4.1244674 0.15027134 0.108563565 1.8135064 2.6281502 6.672986 -7.132306 2.2098713 -2.7178314 -0.109719396 -5.9568253 2.0536954 1.3843311 4.0353956 -3.8356996 -5.343928 -0.30263954 2.4074697 2.1700027 -5.866719 4.7549 4.010489 6.7579017 -0.28133747 -1.4910446 -3.3935678 1.5234156 1.9811791 0.4363841 4.44799 3.6496177 -1.2502218 -1.7525065 -0.11431081 5.941125 1.6676588 -6.0918484 -5.6836853 -0.4575283 -4.974594 -3.9135602 4.1632 0.65193343 3.3015132 -2.6285574 -4.756437 -5.409648 -0.39370835 4.2838635 -1.7824404 -2.27723 2.9192626 3.4866738 4.403412 3.0776608 2.626319 -9.460242 -0.08116405 1.4014399 -3.155894 7.7481446 9.604097 -3.8242817 3.5330327 4.519097 3.903739 -6.903921 4.572101 9.167013 -2.4161766 0.44091666 -0.62208664 12.085715 1.3527046 -2.2331219 -1.3361629 -1.4276094 5.216349 9.766789 -9.538659 -1.041849 5.8290405 -2.9923456 2.3097837 3.1003997 -0.05814992 -10.127661 1.2606322 1.5543073 3.5224376 8.250916 6.815756 8.367329 -2.9869235 -6.8542128 1.1262641 -3.9797556 -3.8132274 1.9977216 -2.121061 11.463244 0.46501338 -3.5118747 2.5305898 1.3165628 7.522832 4.6970177 -2.620124 -3.1629798 0.71591675 11.13681 7.7600985 -1.8663815 -6.812679 -1.3515594 -2.4109323 -7.332054 2.0292325 4.188854 0.69529307 -0.22731373 -0.6107516 4.1116133 2.156185 4.5222287 6.8553267 3.224862 -2.891736 0.46675155 3.7597497 4.2004194 1.795229 -2.012266 -2.5910547 -4.746064 0.7998497 4.672689 3.4059684 3.937214 0.12925091 -0.28503835 0.64198375 4.5662456 3.3795352 5.7685366 -0.6996232 0.06778155 1.3500168 0.42471117 2.53214 -4.0195355 1.402001 7.9679165 -2.275751 -3.0189393 1.4406893 -0.8650226 4.6941223 -6.977512 -1.5368431 -3.613205 4.1813064 -4.360184 3.8410335 1.231821 4.3172665 -3.4185297 0.3020646 2.5239754 -4.0756264 4.010912 -1.2848438 -5.408542 -3.8331358 0.24066953 0.68187743 0.9702646 -2.3737845 7.7329197 -0.9276358 -4.0941052 -1.9295361 -1.2127186 1.3755918 5.781707 2.518532 -0.31580472 4.810057 -0.5982518 -0.26123217 2.4784505 -4.645392 -1.5330944 2.2812815 2.001349 -4.8299994 -0.20816115 -2.1074913 1.250687 0.9049686 4.056691 -0.9058294 4.234343 -5.545262 1.4149895 1.199084 -1.6067659 -1.9890794 8.227028 6.8884645 -3.2807076 -7.1103477 0.09048456 0.8971451 0.33160496 0.043819018 0.24566543 0.72587955 6.9289923 -2.8238828 -0.48097643 0.73563445 4.748864 0.81658137 4.822855 -3.2037265 6.3562765 -7.508982 -1.060165 -6.132153 -3.6878035 1.6769166 5.41372 4.544591	8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid is a ketoaldonic acid phosphate consisting of 3-deoxy-D-manno-oct-2-ulosonic acid having a phospho group at the 8-position. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an 8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate(3-).
95222	-0.1803935 3.123875 -3.1231406 -1.7739887 -0.019600108 -3.682522 -2.5585632 2.730078 0.59367955 1.0574833 2.500637 -4.874808 0.28921193 4.01752 2.0747082 -0.5621899 3.0590208 -0.56511563 -6.909301 2.3249834 -1.314886 -3.580572 -0.024368042 -3.1794062 1.1850013 -0.79954094 -0.090206414 3.7810755 -1.5828476 -3.3914266 0.05859954 -0.45277902 2.3917327 3.725827 1.1637287 4.065344 0.18598153 1.855878 0.5404405 0.7299862 -1.1134013 2.2452571 0.71968544 -3.6251879 -1.5054367 0.45253816 3.3065293 -1.1246418 0.15464053 3.116431 2.7952614 -0.43310678 0.9204888 2.6477556 -0.77992755 -0.22664985 -1.9744798 -3.129735 -1.5232195 -1.5163991 -0.51668406 -1.0342579 0.22235401 0.21542981 -2.9286306 1.2326274 0.71928453 2.7597344 -1.3873295 2.56361 2.3376963 0.45178902 -2.324377 -1.0999074 -1.4756317 -1.4560488 -3.4214196 2.6012447 5.1886544 4.4709625 0.11918079 -3.1181383 -0.0987706 1.1334276 -0.5320149 -0.93101346 -0.9129851 0.026800193 3.095521 -1.6744682 -1.3371805 -2.0686414 -0.13002786 1.3032296 0.32306883 1.4529527 1.6092151 -0.6457574 -3.4791992 -0.28325927 -0.43500423 -3.7564075 -4.257361 -0.85313594 2.51757 -0.1296767 -0.32459474 -2.0219457 1.1543617 -0.69738567 -2.262766 -0.7008975 -1.7564034 -1.2841659 4.0706944 -1.4773483 2.3903894 0.6523933 0.8693054 3.8797488 1.5776229 -0.60643697 -3.5161147 -1.7427957 2.8600793 -2.2018857 3.9259744 2.2098875 -1.600365 1.3468356 2.7702968 1.6548481 -4.737702 1.5119175 4.130477 1.5291356 -0.38748017 -1.2294078 3.7781026 4.390228 -0.7020453 -1.8406324 -1.9327662 1.7470767 5.5065107 -4.207219 -1.8135788 2.499179 -3.6443222 0.8359631 3.7707813 -1.9416003 -7.328603 0.72169656 -0.8978718 0.87168133 4.1380243 1.0084985 0.08507113 -3.5809464 -1.3214762 -0.8418264 -2.3670182 -1.2676722 3.1443167 -3.457975 6.2613063 3.2358043 -1.8676677 -1.9373791 -0.15677783 -0.196037 4.494801 -1.1371603 1.1968516 -0.3693501 3.4180684 1.8457017 -1.0414735 0.3171674 3.1245 -1.8974129 -3.260573 -1.7729366 2.3529015 -0.22881082 -3.228871 0.7711514 0.30452642 0.80886567 3.5595875 -0.02417104 0.37683842 -0.30690184 -4.134032 -0.4497034 0.52236336 -1.4991496 -0.2982606 -1.5640209 -1.200876 -4.0211744 0.74341446 2.275103 -0.267462 0.17193162 1.4271102 -2.0872061 4.2654457 2.0395668 -1.5595416 4.3782454 0.28440613 1.4445684 2.6700056 -0.022188127 -1.1114346 2.1874127 0.80316037 -2.5643167 0.24179038 -3.1978931 -4.5078716 0.9514725 -4.3712 -0.6510107 2.4084284 -1.0708277 0.2528068 -2.449643 2.152254 5.7131014 -1.1850612 -0.8054084 -1.7277701 0.7434667 -0.3450039 -0.361453 0.5622438 -0.9959003 0.54280114 -2.6130753 -1.7453574 1.2169446 -0.39309114 -2.8536146 1.8311553 0.6548448 -1.1709166 1.7516999 1.4692427 2.5708246 1.174835 0.25488538 -1.6526504 0.14806953 1.6442798 -3.4835446 1.5966669 -3.0547824 -0.17180791 -2.110838 -2.4129388 1.745948 -3.0125902 -0.19055119 1.0621619 1.0890592 -0.11151172 1.9368972 1.8909302 0.7808979 1.0628688 4.3545694 4.0803046 -2.5730202 2.2463162 1.9685353 -0.021825045 -0.22452804 -3.4440918 -2.8996108 -1.0797542 2.3980005 1.9079621 -3.5110335 1.9295249 0.2987501 2.0133452 -0.5754327 1.9410168 -0.9896277 3.5382254 -2.146051 -0.26435634 -3.9340446 1.312374 0.29098827 0.4653993 1.6098638	3-hydroxy-4-methylanthranilic acid is an aminobenzoic acid that is anthranilic acid substituted by a hydroxy group at position 3 and a methyl group at position 4. It has a role as a bacterial metabolite. It is a monohydroxybenzoic acid and an aminobenzoic acid. It derives from an anthranilic acid. It is a conjugate acid of a 3-hydroxy-4-methylanthranilate.
122198218	-0.5798583 2.1594555 0.4436469 -2.9836597 0.39334995 -6.7102323 -3.663598 3.6629949 -1.5935313 2.2412696 4.5321856 -4.261655 -0.3272208 3.8323414 2.6301494 -4.6277804 -0.2230789 -0.051335834 -6.1425943 3.2920527 -6.310591 -3.0264184 -1.7008051 -5.8455577 -0.2941249 0.14809522 0.7867678 4.68375 -4.7043467 -2.6029427 -3.5815444 -2.905902 0.7621155 3.5235367 0.07915495 2.9340239 0.20580134 4.076827 -0.8063131 1.2593987 -2.0598693 0.014772475 2.5097916 -0.6558694 -3.1562078 -0.85235524 4.820415 -2.766104 -2.4240823 3.313944 4.9515443 1.1831802 3.9788096 4.294264 -0.9501484 0.8121451 -2.5277946 -2.7968044 -3.2348218 -0.64883524 0.26715416 -0.8805335 -1.9055846 0.4785599 -1.4714705 1.368272 0.6168974 -0.7205028 2.120112 0.60331285 2.0174074 0.89980173 -1.6273322 -0.015182525 -3.7092142 -2.8445394 -4.71688 4.477699 3.5333533 5.0293107 1.2349582 -4.2262936 -0.47822136 -0.3449629 -0.5334079 -0.689983 -1.6480241 2.1759684 3.9606988 -0.18693367 -0.9200666 -0.8795647 -2.03604 1.2185452 -0.2839252 0.4840756 3.968174 -1.5401461 -3.3323822 1.2049861 -1.9665508 -0.78642213 -4.5149984 -1.1378148 -0.22585434 0.9606299 -0.14754516 -5.4499574 1.9534957 1.6150931 -5.1335564 -1.6164079 -2.7397919 -1.3927375 3.44884 -0.5408453 3.4556715 -0.012073487 0.23778784 5.425859 4.6081743 -1.2955314 -4.5613346 -3.7989135 4.4346256 -4.765408 4.305798 2.9480488 0.9890284 0.5790299 4.0419173 -1.438277 -2.8119087 1.4592655 3.2380803 2.1903305 1.8149474 -3.2029114 3.8170793 2.5363033 -3.3276014 0.3945784 -0.5866492 2.12462 8.247136 -4.2856727 -1.0543066 2.344984 -2.0425699 1.4539115 5.600012 -3.14802 -4.60726 -2.3391604 -0.5682864 1.3686378 3.2688193 0.44851834 2.4953187 -2.2810116 -3.63105 1.120653 -2.7423794 -0.91848254 3.7991996 -3.9335723 5.012855 1.6660073 -3.6867576 -0.36582094 2.3955948 1.1619276 3.8150415 -0.45400986 1.0445731 -1.780557 5.3573117 2.6451988 -2.496794 -2.3601847 4.503591 3.0545955 -4.4937344 -0.0033567399 2.777637 1.0903053 -3.3323798 2.6873913 0.06499669 2.1155915 5.9184904 2.9117007 0.80771047 0.34146327 -4.5642843 -2.258534 2.9253683 1.8369911 -0.6324286 -1.8706725 -3.6714926 -6.552365 3.3247674 4.214887 0.0019394383 0.646774 -0.23779823 0.5592308 3.6143804 4.183169 -3.274079 2.3059597 -0.28562587 0.0056318343 3.445653 -0.67864245 -3.1813555 -1.0985225 -0.37613732 -1.2709227 -0.1930176 -3.4033678 -5.845852 0.61103386 -4.87384 -1.5342834 4.1206794 0.869734 -0.39806366 -1.4584159 0.38801986 6.3281 0.1828486 -1.4614587 -0.33622485 -0.0050805192 2.5362353 -0.530993 -0.64812505 0.0040512085 2.0054557 -2.6918287 -1.4169748 -1.0584718 0.44387823 -1.5156157 4.1743383 -0.31936055 -2.8223407 0.6034245 1.4351509 3.8832736 2.112888 -0.38123047 -4.081344 -0.45588133 3.0217009 -3.8193164 0.54559803 -4.3887305 1.4259518 -3.2547855 -0.6107582 1.6439276 -2.930271 -1.0432913 -1.5574461 1.3986936 1.2564337 2.8133178 0.15472972 -1.1938492 2.8544548 7.966912 7.6296883 -1.2683306 2.8434217 0.88621247 0.8094915 -1.7703271 -5.321914 -4.5982375 -4.5635357 2.9454048 6.417701 -3.098909 4.6050825 -1.4738836 5.41752 0.3751375 6.445414 0.40510538 5.3370485 -1.7460463 0.92103946 -3.1102307 -0.3642861 -0.2010602 3.759588 3.376117	3-(3-sulfooxyphenyl)propanoate(2-) is a 3-(3-sulfooxyphenyl)propanoic acid anion obtained by deprotonation of the carboxy and sulfo groups of 3-(3-sulfooxyphenyl)propanoic acid. It is a 3-(3-sulfooxyphenyl)propanoic acid anion, a monocarboxylic acid anion and a phenyl sulfate oxoanion. It is a conjugate base of a 3-(3-sulfooxyphenyl)propanoic acid.
72193764	7.4173403 23.552498 5.086708 -10.745795 8.235968 -27.481693 -4.4435315 18.434683 1.3596303 15.962145 18.277802 -19.578115 -0.17525396 7.3445206 5.196185 -10.19081 7.152121 3.3918517 -39.42179 14.29429 -22.499445 -19.958078 -18.065163 -24.786266 -18.290428 11.661559 5.0547285 24.183495 -10.970032 -17.347328 0.9767792 -3.2638786 1.9775404 19.628534 24.968426 12.247757 0.9018812 27.54887 -1.9026622 7.53211 -13.211817 -5.275097 -6.056264 -8.8787365 -25.960068 0.625981 5.567035 2.6738636 -2.6647124 14.876403 24.396662 3.0347362 16.340998 14.309624 20.673227 -10.601483 3.6966429 -0.5627183 -7.299363 -16.157747 3.8769412 -20.23269 12.683223 25.655191 -0.6369571 -0.55901766 5.696422 0.3853268 7.5554647 1.5605395 1.1736636 6.2777853 -23.995365 13.542543 -2.1282277 4.5292783 -18.184961 14.292915 7.4758615 7.4792614 -13.598049 -9.582233 0.5090887 14.614827 3.4171793 -4.0816126 14.747811 7.931351 25.06458 -14.696878 -2.7127185 2.1249228 11.98947 2.1391616 -5.6817465 -1.1737827 14.136511 -2.6922204 9.425829 7.8998857 13.956559 12.192305 -15.7513685 -3.186772 -6.20361 1.529811 1.5370917 2.3143735 9.990127 27.803448 -21.427332 -0.8886833 -18.64884 -4.251675 14.039307 -3.6158462 -5.3322253 5.95635 17.621414 20.188644 25.387894 1.7209885 -28.127813 -0.53551024 14.04977 -31.861887 33.27802 23.4667 -5.63526 25.243416 21.44294 -4.200409 -20.623857 21.825619 31.629948 -3.3430436 10.0851965 2.22385 36.14484 15.989719 -6.7204266 -4.9539423 5.073059 20.016571 34.444626 -33.375175 -9.963699 32.87757 -30.014807 4.7607355 17.361795 -0.56091034 -29.307127 6.9053564 -10.991764 8.387572 23.340519 27.888489 33.96306 -12.678203 -21.045227 3.3880768 -25.37596 -14.748787 14.211585 -9.96709 33.820976 17.953262 -18.207546 2.8990817 8.875717 18.219704 11.772343 -5.4992003 -0.32849175 -5.97066 33.720333 12.593303 -10.767959 -12.915943 2.1373618 -1.5629228 -10.121225 -1.1416948 20.894806 5.2840233 -3.8602612 -4.4072175 7.526204 4.817585 16.760178 21.007864 1.1924335 -5.5999775 -4.3398347 10.015467 4.226571 0.87876874 1.316204 -0.60180986 -11.441703 -10.498676 14.692095 17.17187 5.056888 -2.3807209 2.6639779 -4.6961946 12.881558 13.146552 2.0490708 5.014988 4.382156 -3.2897067 1.2344475 10.418751 -9.674041 6.423975 18.578089 -5.2967753 -6.445139 -3.2614155 -10.819788 11.858132 -29.894682 -8.067625 -10.648222 2.220855 -2.7993786 3.7403448 0.6227338 13.894161 -9.867052 -8.608053 0.6937934 1.6260811 25.61699 -4.191072 -7.505705 -6.2302103 4.522499 -1.8322014 1.2095845 -7.2195168 14.98742 1.4200002 1.5342581 -10.807879 -7.3179855 5.382669 19.275936 7.7439723 4.4499717 3.4441311 -1.6267846 5.2873173 10.073302 -25.454367 -10.661274 -5.12218 -1.7436838 -13.519552 -5.504352 -5.672273 10.239493 -2.9819705 10.430875 -1.9872566 14.863869 -8.782865 -3.410485 2.723975 11.992761 -1.1086856 22.445002 14.537206 -6.3518233 -15.681797 5.7161283 -1.6196542 -3.084766 -5.5864983 -9.9392 -0.16793492 18.71508 -6.3252764 0.895909 -7.6910753 13.797134 -0.97737294 18.64893 -2.7149112 19.128254 -6.9795647 4.792594 -22.584087 1.530843 8.633913 8.83138 10.690348	(3R,11Z)-3-hydroxyicosenoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z)-3-hydroxyicosenoic acid It is a (R)-3-hydroxyacyl-CoA, a long-chain fatty acyl-CoA, a 3-hydroxy fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,11Z)-3-hydroxyicosenoyl-CoA(4-).
122391261	-0.3430916 2.969536 -1.4700079 -2.2568228 -2.1597607 -4.842654 -2.450841 1.525593 -0.40941426 1.9619205 3.1502445 -5.6717296 1.0705048 2.6773758 -0.8462858 -3.3845742 3.519324 0.6284481 -7.574917 1.707806 -1.1499854 -4.365642 -1.3300571 -3.2542703 -1.1766578 -0.77652204 1.2329594 5.362848 -1.8889722 -3.8638651 0.5588858 -4.36672 0.20047845 4.360134 2.8207974 3.1152253 -1.1162888 3.5981007 0.96471655 3.083117 -1.5176461 0.22967018 -0.27538532 -3.9538677 -3.0781684 -2.6986673 0.4925154 -0.018385738 -0.03440462 4.6537185 4.389531 0.73771775 2.6842415 4.213958 0.9592893 0.6461123 -0.5561309 -3.1150694 -0.8461561 -1.2704772 -0.28402653 -3.9484076 -1.3953601 4.188973 -0.8998986 0.33149764 3.833078 3.1853576 2.112516 2.4986444 1.0483645 -0.103901185 -3.2255654 0.90471184 0.12037024 -2.8010433 -4.6795926 5.726027 2.9001906 5.109928 -1.8784217 -3.4364004 -0.64950925 3.7398288 2.5632207 -1.5531572 0.047820926 -0.12778743 5.7191076 -3.40224 -0.31842208 1.9569705 1.3071326 1.1038544 -1.4609864 1.5743952 3.0395303 0.29021746 0.8997255 -1.1450996 1.1420614 -3.0676327 -6.0279703 -1.65611 0.11914462 1.6788456 0.50691634 -2.644251 -0.6134718 2.1348934 -1.9213574 -1.1789665 -4.5460553 -1.0331439 2.2321444 1.0589108 0.48657978 -0.08677729 2.125475 3.5022428 3.741105 -0.6178624 -3.1364243 -1.9845043 2.4637113 -6.380699 6.161101 2.9581907 -0.34636092 4.175369 5.132718 -0.82056165 -4.8273983 3.7150514 6.7483363 1.0011573 1.5100292 2.5055642 6.4266505 5.289077 -2.3249683 -1.8633457 -2.7354856 2.3255296 5.720864 -5.006009 -2.0483456 3.6288238 -3.6742404 0.2891802 2.408662 -0.06607654 -8.81565 1.6978648 -1.1216857 -0.2818818 6.380706 3.287636 4.2932467 -3.7027707 -6.6936736 1.6191971 -1.8652309 -3.8630319 3.7302146 -2.510355 8.023652 4.7743893 -5.908494 -0.84474427 1.2267497 4.6858473 2.8579683 0.9977159 -1.4451495 -0.2100422 5.317238 4.5340476 -2.0023775 -1.1508889 1.42384 -0.565913 -5.099638 -1.1629846 2.634809 -1.169908 -3.5459406 2.9047925 2.6509526 2.0739355 0.98502505 4.0740337 1.6809103 0.14074135 -2.003545 -0.05638796 5.069982 1.3514878 1.0782343 1.2411169 -3.6582882 -3.5032392 1.0740606 5.668704 0.0061629973 -0.021323942 1.4737918 -0.5472245 2.161951 2.6736047 -0.43419588 0.7344427 1.881123 -4.051852 1.4467698 0.66476136 -1.7302194 -1.4064374 1.9980806 -0.35806486 0.072214276 -0.39295828 -3.3903255 4.0213423 -6.7456155 -0.437765 0.27371618 -0.23492657 -2.1736467 -1.1198227 3.6871207 2.0290759 -0.77917683 -2.937369 1.0890222 1.6097152 3.8550684 -1.3303273 -2.054102 -2.1966143 -1.230431 -1.2518 -2.5580049 0.07923266 0.8921659 -2.828171 1.6189535 0.2693577 -2.3096056 -0.71706903 5.0322905 2.2568502 -2.4886298 0.42989042 0.70242894 0.45505738 3.2008922 -2.8007119 -0.5241447 -2.5903792 1.0419991 -5.7436657 -1.0602818 -0.5581363 0.046196543 0.94036853 1.0302134 0.16209228 2.7860734 -0.066906065 0.22050168 -2.1131735 2.6666446 3.870742 2.625073 1.6041234 0.202198 0.82809275 1.3467791 -0.75092137 -6.893344 -0.1278154 -1.7828658 2.488702 5.027966 -1.1386024 0.119581625 -1.0658283 5.3352113 -0.42856804 3.746519 0.14934905 6.3061275 -1.527422 1.1317538 -5.925003 3.1456928 -1.7570399 0.74778646 5.85146	Carlosic acid methyl ester is the methyl ester of carlosic acid. It is a butenolide, a methyl ester, an enol, a ketone and a tetronic acid derivative. It derives from a carlosic acid.
3032285	0.41557428 4.684749 -2.4385388 -1.0951285 -3.9073555 1.3508654 -1.4699078 2.134118 -0.7805364 1.9449307 2.0787065 -4.055958 3.8094735 4.8687596 -1.1144933 -2.0060172 3.4582124 1.5193014 -5.3405423 1.5155675 -3.201891 -2.1015778 -1.508887 -2.7360554 -3.8082254 -1.6540062 -0.25577053 3.6494975 -2.7314725 -4.613381 -1.2317752 -3.0967968 -0.76431143 5.8032303 5.0946894 2.429201 -0.6542287 3.2205215 -2.3974862 0.83528835 2.110978 -2.2401803 0.6923597 -3.9522674 -4.237171 -1.4789164 0.4898044 2.4800324 -1.920797 0.64127254 5.9795346 -1.6668139 2.0725026 5.233493 -1.7685307 -1.5058647 0.6938949 -1.988917 -0.32873663 -0.5370054 0.03334403 -2.0039272 -0.3957004 7.322234 -0.7846634 1.2181499 1.5236166 2.450266 1.7545595 -1.2140819 -0.94630295 0.98129445 -3.8871553 -1.8492295 0.23432204 -1.1743584 -2.5851917 4.8365397 4.735428 6.2706013 0.5076954 -1.073791 1.6435876 7.1772356 -0.7735344 -0.84602094 2.275735 -0.5523133 5.377043 -2.9196765 -1.1595887 2.8912811 0.32119927 0.40230966 -1.8306127 3.2952292 1.7091362 -0.44389343 -0.94663465 0.46099812 -0.4177579 -0.5386211 -3.7208772 -0.03139082 0.12969387 1.0279366 3.483044 -2.3540845 -2.1956458 5.1869717 -1.9427267 -2.9427805 -5.3418717 -1.3245131 0.068520546 1.2606012 -0.28028595 -1.5984513 3.0323007 4.819064 3.2687023 -0.7075504 -5.7691245 -1.8994106 4.5827937 -5.958392 5.8305936 1.861157 2.5506406 3.9536762 5.5495443 -5.420409 -5.889715 1.2633839 6.3960295 -1.1391468 2.153222 0.42011064 5.682967 4.6954074 -1.9929031 -0.5627737 -0.81910443 2.7531493 4.4902387 -2.0222647 -3.243161 4.504018 -3.27638 0.34077847 -1.0356194 0.80408263 -11.65319 2.934046 1.9311574 -3.968623 2.9638205 4.504374 3.5537703 -3.6697612 -0.67421263 1.771405 -5.21018 -0.7697504 1.6641856 -1.9781334 4.243397 3.622015 -4.3293557 -1.2924575 -0.8664978 3.3786929 0.48437127 -2.3660734 -0.5805242 -2.5048985 5.288814 2.7054107 -0.8284476 0.8794333 0.6311945 -0.6809186 -0.5233417 -0.15736099 4.999024 -2.3539617 -5.3989024 4.6606984 2.9743123 0.60090816 5.380977 6.1801 -1.6455177 -2.8962452 -0.62198716 0.8265196 5.7744813 0.016902782 1.7039722 1.5519788 -1.6064937 -2.9873025 3.1604295 4.515522 -0.6693201 -0.26513007 2.7121787 -5.415116 2.7238584 1.4225883 0.16630635 4.10028 2.954211 -1.9447349 4.384682 -0.9192656 -0.94662637 0.69992805 1.3842491 0.32600558 1.2460331 -3.1941543 -2.1684546 0.40442535 -9.630637 -0.40098396 -0.17805728 -2.274249 -0.6643896 -1.2504115 1.3993202 2.5993888 2.3344905 -3.2992353 1.9267933 -0.889432 3.3710504 -0.23349702 0.79682904 -2.6305873 1.5075572 -3.3068686 0.16548601 -1.3239256 -0.5982861 -2.2082214 1.9301198 0.044056043 -2.759469 1.1981725 4.6935244 1.4653665 0.5461802 0.32022786 0.68661547 0.48270464 3.5394635 -3.4219341 -0.61356807 -2.6385279 0.76163054 -1.6746948 -6.4907446 -1.357168 -2.3258672 0.5322173 2.5320554 -0.34013653 3.6456594 0.15729105 0.9607117 -2.4796057 -0.5498778 4.80383 2.0080705 -1.1568767 4.0851107 5.4577713 1.7902839 -5.227156 -6.288342 -2.780699 -5.0271664 3.188048 5.2188644 -1.3659623 -3.854948 0.17916352 3.6358683 1.6467158 2.200715 0.9137422 7.3285823 -1.47387 1.3075421 -3.814956 2.6048906 -0.8832551 0.07541447 2.966945	Thiamylal is a member of the class of barbiturates that is 2-thioxodihydropyrimidine-4,6(1H,5H)-dione substituted by a pentan-2-yl and prop-2-en-1-yl group at position 5. It has a role as a sedative. It is a member of barbiturates and an organosulfur compound.
168091	0.0009547621 1.7159927 -0.9970854 -0.4984222 -0.5750624 -2.350228 -2.3958719 0.2713465 -1.4841626 1.4454483 1.1301115 -2.622304 1.4356887 -0.6099113 -1.6511124 -1.3069776 -0.31966105 0.83932585 -4.9896493 2.0364816 -0.6286783 -0.6665622 -2.176168 -2.6455297 -1.3012749 1.3011863 -0.8606961 1.4340215 -2.0643122 -3.371075 -0.06361665 -0.9894507 0.4273675 2.7510564 2.1232982 0.34607536 -1.2619909 2.9217935 0.82374847 1.5705929 -1.4747468 -0.774302 0.11333439 -0.088780075 -3.4290385 -0.30281374 -0.47726613 0.4928891 -2.3836446 0.44145042 2.347686 0.38888747 0.21353829 1.381309 0.09782016 -0.071265794 0.6822902 0.23769516 0.11617385 -1.8494025 -1.7500468 -2.792292 1.5440204 4.7042193 -1.0597302 1.8593607 1.0647483 -0.1594488 -0.052637845 1.1391624 1.1766837 2.6900156 -1.8387759 -0.15564524 -2.1590364 0.17048667 -0.9592346 0.8310638 -0.05808893 3.2954178 -1.462205 -0.23072895 -0.20914368 4.0308156 -0.28569934 -2.1442766 0.77695286 1.5656868 2.5821774 0.099360384 -0.5181999 -0.79741615 -0.832019 1.0973988 -1.0946773 1.0358847 0.20608136 -1.3692412 -1.0452008 1.2992072 2.2519891 1.5269904 -0.84025395 -0.84079033 -1.731525 -0.053287297 0.3962536 0.17658103 -1.4678248 1.5269625 -0.3228114 -1.1626354 -2.0044475 -1.3011076 0.5479716 0.45619094 0.36080933 1.5701255 1.2545637 1.9121054 0.35803443 -0.55019903 -2.2164953 -0.19168054 0.6036162 -1.5834973 3.0212872 2.8661876 0.30477792 -0.040536806 2.4625154 -0.8797992 -0.5854242 0.37468386 1.9648309 -0.7584678 -0.3532976 0.53969026 3.3894908 -1.1034355 -0.24531652 1.2896392 2.7413306 0.8258308 3.117951 -2.7755466 -2.5257485 2.744471 -1.7019545 0.61032987 0.30323753 -1.1795808 -0.9527534 0.7942673 0.89647084 1.4720206 1.2241015 2.777749 1.1107298 0.9815978 -1.1903625 0.6681428 -0.023574814 -1.3166889 -0.2788508 -2.3080869 3.4808013 1.4276056 0.17851077 0.025182186 -1.1153314 1.3699071 1.1146417 -1.3092622 0.3513746 -0.9627663 5.036578 0.2617326 -3.286663 -3.4433703 0.9737037 -0.35884488 -1.7213691 -0.771338 2.6697793 2.2031167 -1.6747162 -0.8281988 1.9342636 1.4117117 3.8256364 2.429167 0.07391533 -2.2060578 -0.71048546 0.78360605 0.747803 1.4304832 2.1215823 -1.5736053 -1.8007667 -0.04362166 0.568442 -0.2523582 1.0307605 -0.68858355 0.96286666 -0.37096074 1.7000363 0.25453213 0.22496565 1.3677436 0.48739752 -0.46054342 2.108064 1.1373906 -1.8161402 0.7956464 3.0139563 0.6418234 -0.44451332 0.7142613 -1.0152484 0.93815315 -4.3669143 0.47596657 -2.515969 -0.24184445 -2.3480499 2.7646434 -0.06818928 2.8874485 -1.5804982 -0.9679144 1.0457191 1.0159445 1.4847959 0.26141512 -1.4586427 -1.3313786 0.9998639 -0.50434613 0.6390804 -0.1399611 -0.6846353 -1.6889744 -0.24379995 -1.1774532 -1.9699097 0.62772864 1.7802482 0.87900174 -0.02303774 1.6886489 -0.22736041 0.34805053 2.1728835 -2.97749 0.38059708 -0.16827054 0.08852534 -1.2004459 -0.29232827 -1.9124169 1.6039331 -0.8620068 2.8816864 0.2872981 2.1341987 -1.7251469 -1.7206615 -0.25313336 0.86165303 3.0192964 3.283516 0.34479356 -0.69176996 1.2992334 -0.80435663 -1.6924925 -2.1980362 -2.2004232 -1.0733058 0.18515952 2.337697 0.011419922 -0.12540938 -0.032360986 1.3636931 0.33792377 3.8886569 0.2602587 2.7572803 -1.3993233 0.105071455 -2.4066656 0.0724404 1.0402297 2.4203825 1.3920625	L-propargylglycine is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens has been replaced by an ethynyl group. It causes the irreversible inactivation of gamma-cystathionase (also known as cystathionine gamma-lyase) and is used as an affinity labeling reagent for gamma-cystathionase and other enzymes. It has a role as an EC 1.4.3.2 (L-amino-acid oxidase) inhibitor, an EC 2.6.1.2 (alanine transaminase) inhibitor and an EC 2.5.1.48 (cystathionine gamma-synthase) inhibitor. It is a non-proteinogenic L-alpha-amino acid and a terminal acetylenic compound. It is a tautomer of a L-propargylglycine zwitterion.
11436623	1.8097242 3.3018095 -1.0939485 -4.5201926 -1.9837353 -5.996336 -4.1893625 1.968352 -1.5251803 2.3343751 7.633632 -5.6606517 4.0887594 5.316085 3.0800726 -1.2549419 5.0721793 0.4757784 -9.4144 3.6336138 -1.0587398 -5.413861 0.632377 -5.535997 -1.0605507 -0.8923063 2.5496807 7.9089146 -3.7144327 -3.5858388 -0.9608492 -2.041981 0.97623605 4.189091 2.8432205 4.455036 1.0074662 3.2365754 0.81151205 1.272171 -0.71394 1.8228085 0.11069647 -5.386099 -0.36617061 -0.6543573 2.9913492 -1.8817452 0.58977664 4.6786027 5.5153885 0.15747899 1.0437015 3.4094536 0.052759454 0.6145799 -4.3591757 -2.0657427 -0.8317717 -0.6488973 -1.7304236 -2.1646314 -0.9676373 2.4831257 -1.561105 0.33379275 1.9293964 2.472472 1.5762898 1.6573044 3.973544 1.8642647 -3.0762007 -0.18499541 -2.2255955 -2.9139585 -8.027508 6.087341 5.9033885 6.145735 -0.97621745 -3.1368234 -0.42634085 2.6770887 1.3016642 -2.309531 -2.3210304 -0.60170007 8.162122 -3.4257257 -1.4136398 -1.1345495 1.0955391 2.564588 -0.019023031 1.5418875 2.0031176 0.14978182 -3.4958613 0.3671867 1.7336051 -5.9101577 -5.459084 -2.354216 0.5957625 0.40922332 -1.5083047 -5.053726 1.2960072 0.81956327 -2.04182 -1.8781363 -4.5122323 -1.4098709 3.6477268 -1.9278113 0.1092405 1.6270804 0.57831335 5.0258956 3.199091 -1.1547054 -1.4248842 -2.969592 4.403443 -7.3428726 5.933734 4.3130693 -1.4937781 3.0470543 3.4315262 -0.73265815 -6.852531 1.7803222 6.3224463 2.597914 -0.069296926 -0.35918716 6.740684 6.2770123 -1.3476812 -0.76691365 -3.4784222 2.454142 7.200763 -9.909288 -2.3582692 2.856919 -3.4493818 0.5032169 2.403111 -0.54521656 -8.608195 1.7209039 -0.80404454 1.1285009 3.5883882 3.2942867 2.7089448 -5.3865833 -5.323157 1.7235125 -0.91227186 -2.9884863 4.7061872 -2.5369077 7.2874 5.633615 -3.7096975 -1.3646344 -0.25983113 4.9122257 3.9447093 0.8197758 -0.45003057 -0.69217396 5.6270146 4.0198765 -2.1403713 0.24292397 3.878888 -1.1501557 -7.481025 -1.9052291 2.6911438 -0.99705905 -5.5905313 2.0913143 -1.4738989 3.214736 3.8278403 3.2994719 1.8040652 -1.0501659 -2.7067623 0.09818378 4.661647 -1.7436345 0.07137743 -0.25219214 -1.1820438 -3.7774715 1.1400379 2.4141314 -1.6510586 -1.26161 0.6979254 -1.3860682 4.0313845 2.1964066 -0.9200783 2.904394 2.3030725 -1.782776 3.1111147 -0.09998071 -1.4697291 -0.15611544 1.9489353 -0.9671938 0.89835876 0.5409377 -5.2842693 1.3519756 -6.1598587 0.99643683 2.1829648 -0.37652338 -0.7361162 -1.9433963 4.2194858 6.212603 0.33934373 -3.306409 -1.6586933 -0.1230817 -0.52614105 -0.90953267 -1.7153339 -3.068571 0.07180551 -1.3661504 -1.7239298 -0.28008172 0.4502355 -1.5924366 0.38947567 1.0075582 -1.8198372 2.1979544 2.004412 4.659957 0.19508207 -0.67399335 -2.0689485 -1.800901 2.1836877 -2.8017013 0.7707373 -3.9008045 1.1078918 -3.9325325 -3.8360593 -0.39903367 -4.469763 1.1424776 1.6904933 0.4881087 0.27573225 0.65707386 0.7766847 -2.1130476 1.5942776 6.070828 2.8285027 -0.9322429 1.2324241 2.5825284 1.001294 -0.5792937 -6.577375 -0.5665645 -3.0575857 3.5090616 2.9990668 -1.1411105 2.597666 -0.1498555 4.021471 1.9068633 2.295535 1.1581576 3.242657 -1.78778 0.7243338 -3.478438 1.8306689 -0.9497856 1.2512909 3.4621296	Globosumone A is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (3E)-1-hydroxypent-3-en-2-one. Isolated from Chaetomium globosum, it exhibits cytotoxic activity towards cancer cell lines. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a benzoate ester and a member of resorcinols. It derives from an o-orsellinic acid.
102085540	2.8148444 7.8243213 0.77643996 -4.16445 -1.4856902 -6.7055955 -5.0000153 2.5075634 -6.3213058 5.350668 8.163939 -6.78034 1.849774 2.0893984 1.0823214 -3.8299615 3.6747885 3.9929433 -13.195765 3.1914518 -2.3965883 -4.351541 -1.7208374 -8.939708 -5.2284665 6.0622387 2.0194619 10.431454 -4.3024044 -6.6185703 0.68962294 -5.1314826 -2.1685238 6.0490713 11.954015 6.0057306 -1.8743488 9.209965 -1.1290344 4.7671356 -1.0545326 -5.5487766 -0.45823336 -1.0638131 -8.710495 1.655682 -0.81583464 2.58575 -2.40225 6.3356285 7.045541 3.9962552 6.690867 5.844677 3.3172147 -4.1035743 -0.4764692 1.4325432 0.42400745 -3.9603508 1.0218256 -9.760685 0.17818716 11.42784 2.049779 -0.1204921 3.0598657 0.660112 4.250428 -8.222346 3.4374397 0.22906063 -4.8781805 2.0384657 -0.4167682 1.4601014 -4.375946 8.002249 2.5764728 2.4267755 -5.090979 -1.2527156 1.9927926 8.968244 2.6316414 -1.7433653 0.46221083 0.4113263 9.800716 -7.4153275 1.6684766 2.957594 6.3789067 -1.7232885 -1.2107196 -0.17222616 0.3311745 0.29813707 1.4989524 2.629775 4.575202 0.42972565 -6.572513 -1.9114578 -4.4907026 5.4756722 -1.1645763 1.8437917 3.4302647 7.006874 -4.570414 1.6282215 -9.020899 -4.4905734 1.127581 0.14047974 -6.1648026 6.2666006 6.635343 9.02607 11.119622 2.0364108 -0.7029093 0.11801319 7.419526 -16.807264 9.385162 11.835255 -5.2058573 8.150068 8.769456 -5.270084 -5.657565 4.071566 9.765966 -3.710277 3.5647473 1.3693128 12.368684 4.440368 -3.235726 -0.0452801 2.3620362 5.8517885 9.726016 -13.6266985 -4.659225 9.951234 -7.521059 -0.2744786 -0.002973348 -1.1335942 -10.001713 2.7419188 -2.0366843 2.1154838 3.666323 9.408404 13.760339 -3.6007476 -11.526149 4.3817697 -2.6447756 -5.1887245 7.757055 0.36110052 6.636943 8.617678 -3.8892107 4.935055 0.87604856 7.7346106 0.6131848 1.8262482 -2.3960261 2.187296 12.316664 5.4444466 -6.3465443 -5.8723392 -0.636907 1.7660656 -6.4395905 0.84795356 7.0778637 2.6612277 -2.8245332 -2.503676 4.959133 6.35818 2.9402 9.845366 0.4325232 -0.93554664 2.2519813 5.478117 5.457778 4.266681 5.563291 1.8568665 -1.4198086 1.486664 2.4480498 2.6378508 3.551483 -4.7492065 0.53305274 -4.1728325 1.99707 -1.1520827 -1.354032 1.3443885 4.7960596 -8.753165 3.0639286 -1.6523229 -0.86491346 -5.937456 6.085044 -4.4098344 -3.097687 6.8756256 -4.973055 5.7211437 -14.975401 2.6987536 -8.0541725 0.15732242 -4.490054 5.942339 3.1641371 1.3394804 -0.7082341 -4.3537254 2.677246 -0.6062317 10.279319 -1.8075424 -8.483382 -6.4143496 -2.7705424 -1.8930246 0.77829623 -1.7660578 2.4891195 3.2220488 -0.6882316 -1.4892795 -4.7272654 8.136123 8.728273 1.7829667 -2.5801544 3.377187 4.192627 -2.744712 8.722884 -4.383531 -8.75838 -4.8619266 2.8231823 -5.3387303 -2.776485 -3.1366756 2.2472315 1.2637929 6.465634 -4.0406814 8.259584 -2.6740777 -4.161802 -1.6180186 0.1817103 1.4095483 1.2707857 12.411467 -1.0894022 -0.39740068 6.274808 -3.2074645 -5.796189 4.328697 -1.0296001 1.6534387 7.701041 4.348603 -1.4401013 -3.6624079 8.575591 6.20094 5.4984303 0.097223684 7.612135 -2.1083612 3.1831255 -4.891359 2.1555636 -0.1054532 2.003945 3.567582	13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 13. It is an epoxy(hydroxy)icosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate.
71464489	0.68220204 2.6418927 0.6654686 -4.6749353 0.7012319 -7.298765 -1.8364531 1.606146 -3.434996 2.7530172 6.0597215 -5.463203 2.0063388 2.4611037 0.36767262 -3.7282848 0.13780686 0.3980793 -9.966954 3.2132962 -2.6340282 -6.07226 -0.6729661 -5.547388 -3.6729639 3.2654355 1.7920382 8.802149 -2.5400133 -7.6699305 -1.9782054 -5.3460093 -1.331471 3.6362557 5.3940344 5.1386814 -0.9590379 8.769256 1.7063122 6.736639 -2.9280994 -1.4105517 -1.952231 -1.6877276 -7.7950625 1.8750517 1.4038347 -0.5413681 -1.1492839 1.6998428 6.0092273 0.71873915 4.3842974 1.6628344 4.9125395 -2.5118072 1.2324172 0.52593565 -0.825531 -3.124766 1.0335355 -4.845423 2.3754568 5.2933125 -2.250399 3.0399656 3.0462813 0.20689487 4.3616905 -4.2158394 2.2435608 3.8436468 -5.6880455 1.7663615 -2.1397445 0.2939046 -6.8344927 2.5632892 2.1167042 5.5575356 -3.3545532 -2.3207715 -1.7839649 4.4436116 2.2845356 -2.4002445 -0.79716384 2.9090471 4.774287 -1.0459917 -2.4843113 1.4232286 3.4981613 1.2967142 -2.4041357 1.3496462 2.706125 -0.45938164 -0.46411756 0.7437905 2.9530835 -0.59865886 -2.3797872 -2.628963 -6.6076007 0.9943179 -2.0819857 -4.23867 2.6686537 5.6485615 -4.3639145 -1.0856991 -8.464421 -1.7367299 2.710997 3.8334384 -0.30235946 4.4452147 1.9892521 3.9680457 6.705961 -1.9009192 -0.8641583 -1.1091454 1.3800429 -12.091437 8.312047 10.256872 -2.202558 4.4335437 5.1676154 -3.672243 -4.9100337 2.1070259 4.027694 0.95780915 0.99558645 -0.48422402 11.510693 2.141324 -2.8349054 1.0592163 0.6027863 3.6275144 8.4106865 -9.956471 -0.45502222 5.3441653 -3.7637014 0.010072444 0.90506876 -0.8549165 -9.906925 1.2621257 -0.78312755 2.5092874 2.603793 5.1615224 9.788507 -2.278226 -7.7295856 5.4567614 -0.94388914 -5.4689574 3.6913726 -4.2143574 4.2966185 7.291919 -2.6859455 3.9853246 3.2671676 7.2021313 1.7756803 4.89987 0.21377422 0.51609725 11.014348 3.6100729 -4.841158 -6.1739974 3.9524207 -0.45205492 -5.630221 -2.8886688 4.464943 1.5659338 -8.011071 2.6821961 0.9128872 4.392135 8.133432 9.600227 1.5451686 -2.64035 -0.67377776 1.1911032 4.4512167 3.9304495 2.7039132 0.030704759 -4.695413 -0.14316094 1.8307147 1.9653972 1.6141374 -1.401068 2.5886512 -0.9369144 4.3369513 1.8620967 -1.9705542 0.84730744 0.80018675 -3.428481 1.6450564 -0.009258628 -3.0757651 -1.6761832 5.879998 -0.5366475 -0.6281185 6.3776107 -5.038987 3.199051 -8.441127 0.017712742 -3.1935427 2.9099119 -2.0296571 2.2761688 5.375004 4.015173 -3.5454257 -4.933519 3.643606 0.63237935 6.269206 -1.9424204 -5.439084 -1.708187 -0.40339944 1.4363652 0.38387308 -1.5804194 2.212605 -1.1699557 -1.895543 1.531373 -3.0641713 1.900819 4.532252 4.221173 -1.3522612 1.3172776 -0.07801895 -0.73577076 6.102555 -1.8903681 -1.4915384 -3.6320634 3.531018 -5.6121483 -0.5473677 -3.0297916 2.983078 3.2891166 3.0074937 -2.2230988 4.39309 -2.6843004 -3.8468773 -0.07511013 5.314856 6.1596932 2.8321297 4.2101398 -0.5576817 -0.98377514 -0.6174231 -4.4884906 -4.624726 1.8526413 -0.89998424 0.34361225 3.0352497 2.2291517 3.3862839 -2.7384074 2.4081578 -0.12932537 8.168446 2.0182462 3.7291405 -3.7585084 1.3115675 -7.063008 -1.3436933 3.2307024 4.681901 3.9324276	O-[(2E)-hexenedioyl]carnitine is an O-acylcarnitine having (2E)-hexenedioyl as the acyl substituent. It has a role as a mouse metabolite. It derives from a carnitine.
441123	0.9555431 4.431741 -5.0585856 -2.3075378 -0.25593734 -5.553231 -4.7611656 2.2329757 -4.0677075 4.274789 3.1549535 -8.730012 -0.13900863 -0.11026049 -2.4010966 -1.9605567 2.6901932 -0.38151678 -6.7739363 3.1485305 -3.5960102 -0.19871062 -3.9029274 -5.16335 -0.9086154 0.6971126 -0.17915061 5.3642483 -4.191896 -4.010092 -0.8440149 -0.5863913 0.35815486 4.78255 2.6398313 0.5175591 -3.4985402 2.2832417 0.46161848 3.9394479 -3.8002431 0.047331594 -0.71154356 0.36160186 -5.646377 -1.301275 -0.25627667 -1.4045329 -3.2415764 1.6349558 2.377367 0.9594304 0.18002953 1.9187646 0.7641568 0.14471939 -1.3589585 -0.9867391 -2.0893934 -2.6327415 1.4164243 -3.1500654 1.5357108 3.440994 -1.7925097 3.134283 2.8849392 2.7164898 -0.8103748 2.138618 2.7298498 2.0652504 -4.1334796 -0.45674843 -0.8567103 -3.2287858 -0.9434934 2.3713932 3.1901944 6.119431 -4.397868 -4.3192916 -4.0883174 6.5028634 1.9545804 -3.999796 0.22859159 2.2491374 7.558852 -2.534147 -0.622979 0.6788987 -2.4809985 2.0871143 -3.5773237 1.5454528 -1.9838624 -3.2956934 -1.2986169 2.6241221 2.2653303 0.034581974 -4.6353817 -1.300402 1.3414711 -0.7708841 0.22627938 -0.58429414 -2.128193 4.1857333 -2.7452512 0.28819653 -2.9943044 0.8786337 4.081484 -2.9225135 1.4392899 0.7128885 2.320122 4.1270976 0.74707144 -0.48073584 -3.693593 -0.12290069 0.6451202 -3.2664702 6.4958434 7.2224813 1.0243337 2.5295613 5.925648 -0.8931458 -3.3649254 4.228325 3.4350653 -2.3342242 0.9341259 2.597992 6.8948736 0.802871 -1.4970884 -1.6773019 2.1639078 3.5019157 5.5445924 -3.5562325 -4.1264086 6.8216014 -3.885835 0.20319058 1.6055373 -0.82004315 -1.7597783 -0.17864153 -0.03310919 0.33520138 4.8555493 3.7447522 4.2620416 -0.6300819 -5.185878 -0.35052633 -4.137395 -3.1284869 0.96721065 -4.5201902 7.9896574 2.5915148 -2.431815 -1.6487273 -2.588857 1.7236713 2.732899 0.5254425 0.2689684 -2.273679 4.4284925 4.1472454 -5.1270046 -4.9350605 3.144913 -0.76551056 -4.1228247 -1.3252661 4.302314 1.6775349 -1.2585574 -0.46004984 3.1383662 3.8414507 7.4538736 3.992187 2.6311817 -1.5148969 -5.1906075 2.5485284 2.5269196 1.1749625 1.9335097 -0.698463 -2.794612 -3.718662 0.84192014 3.095635 0.94302523 -0.20447037 2.8156488 0.3097554 2.815685 2.9540098 0.16516611 1.2471495 1.6759633 -1.089953 3.3147836 0.67011905 -2.1404197 -2.6558743 1.7380927 0.38852116 1.102581 -2.3183472 -2.7015133 1.2191505 -7.5285354 0.6499118 -2.0185988 -2.7837434 -5.375434 2.1764627 -1.1620401 0.28480282 -2.8514235 -0.44270214 0.59619355 3.206479 3.00989 -0.64426506 0.8452546 -1.6435856 0.023416493 -2.2990427 -2.1051755 0.84494054 -1.5467988 -2.9664705 2.376887 0.3355419 -0.92785203 2.0915725 6.0901456 1.012704 -0.997363 3.2570071 -1.4058416 3.2304244 3.2821326 -5.038307 0.25900355 -1.5336084 0.42465222 -3.4889975 -2.1280708 -1.1845977 -0.30722272 -0.772649 0.7862293 2.1097248 3.1550834 -0.29781792 -3.5229435 -0.20031103 1.4148304 3.1594203 2.6009636 0.13949083 -1.0368801 -1.2523577 -1.9892372 -1.8062307 -4.5002894 -3.6055684 -1.0270368 -1.3237661 3.998488 -2.5171664 0.2565121 -0.08853399 0.9749694 -0.32716566 3.4546251 -3.1126065 3.7490351 -2.0349958 0.43927744 -5.4160666 1.9092692 0.10443534 1.8296988 3.6564567	Deoxyamidinoproclavaminic acid is a member of guanidines, a beta-lactam, a monocarboxylic acid and a L-arginine derivative. It derives from a proclavaminic acid. It is a tautomer of a deoxyamidinoproclavaminic acid zwitterion.
53740714	1.4474595 1.8233271 0.03049308 -5.7119 0.81221455 -3.2521853 -1.1085471 4.334079 -4.262513 2.333738 2.6472192 -7.84387 0.8988465 -1.234579 -1.6169252 -3.75825 -1.1401995 1.9776561 -5.913662 0.05319743 -4.6618714 -3.056685 -0.54496086 -9.092977 -1.9064826 4.5449796 0.70536774 6.4078593 -4.5483737 -4.631488 0.06462872 -3.1729715 -0.6235814 5.1913104 4.5832367 4.6285815 -3.513195 8.455197 -1.7914279 5.8510437 -1.5396528 -5.332699 -0.29849043 -1.9702051 -7.9471154 -0.006501287 -1.5921887 2.5276127 0.015241738 5.0783706 4.0062084 2.092405 3.2766755 4.782898 2.827698 -4.248577 1.7554218 -1.3285488 0.85531265 -2.3654385 -1.4425106 -8.362224 2.307061 9.448835 2.9050717 1.245971 0.3172313 -0.8225371 2.1971233 -1.169594 0.1280984 -0.3850755 -4.253929 3.3095987 -1.7638686 -0.48135042 -1.0242319 4.3515224 1.0911437 1.5480454 -4.762533 -1.0571826 0.08721472 5.290417 1.7521188 -1.3612678 2.312141 2.1129515 8.700771 -3.4387019 1.1283042 4.4589367 3.2673788 -0.56008303 0.76702034 0.6509379 0.2560736 -0.025793657 2.5755057 4.644071 2.8816283 3.1279504 -3.6796465 -1.1528647 -5.8024516 3.938127 -0.29907787 1.4546465 1.270113 6.4384313 -3.4137297 2.7198467 -6.136452 -1.2680937 -0.08025707 -1.0080276 0.1371777 3.449006 3.7273805 7.0329933 7.0943985 3.165722 -4.709983 -0.16271378 1.2538966 -8.659995 5.1872797 7.5304074 0.10573319 2.8117962 8.587495 -4.3938136 -3.903801 2.725421 4.061723 -1.5973309 2.2164245 2.6282902 10.893519 -0.967405 -5.067678 0.98808867 -0.113467515 3.9646416 6.9019747 -11.099411 -3.8912802 6.3159595 -5.2063856 1.7471339 1.084397 -1.0373048 -6.2595696 3.2015536 -2.3408172 1.0994601 4.555594 7.1780753 9.55054 -0.20349765 -7.2529526 1.6289682 -3.6942906 -5.7700734 3.7861338 -0.1806671 4.9148283 6.32548 -3.648427 4.146109 2.5811872 6.6642623 -1.1526902 1.4699636 -2.2653544 -1.4673885 9.565696 4.649131 -9.023227 -10.1234665 2.1033483 0.35500586 -3.5057697 1.8562325 6.0164795 3.7980714 -2.2079756 1.140134 3.4610262 6.9194865 2.4558449 9.150297 -2.2992997 -1.538324 -0.6939011 0.5835365 1.1149254 4.7668405 3.7116807 0.88296396 -4.8643084 -0.12183558 2.4520402 3.9414654 0.02470528 -5.230728 1.2666932 0.18187019 1.1280078 1.2473786 -2.4009342 -0.4416274 2.3824735 -6.2664876 0.9947202 -0.9806113 -5.0582585 -1.499627 6.1589255 -2.2521968 -2.7853744 3.8899844 -4.502466 3.8356428 -12.65334 1.5087011 -3.674484 1.5734105 -4.8182936 5.081476 0.40028378 0.98552907 -4.32885 -3.7727826 1.6788262 0.5640403 7.557939 0.17261958 -2.6879458 0.37464392 -1.4275225 -0.9881523 2.1829865 -1.0996493 2.414808 1.2424102 1.4782864 -2.0007534 -3.7229059 3.3954868 4.640356 -0.714964 -1.115914 1.9357179 0.43725622 -2.1297905 4.584561 -4.064475 -4.293495 -2.524037 1.258246 -3.910257 -1.1753051 -2.2610502 3.8495967 1.3194438 1.4501653 -4.4277077 5.1169524 -2.3226936 -3.2353811 -3.2060742 1.90839 2.1708913 1.5739082 5.7549143 -2.3766813 -1.5588645 3.6809692 -3.1645105 -5.08094 0.011160288 -1.0429718 -1.1964315 5.9041424 1.9368128 0.18663147 -0.76752895 4.6994424 3.3960047 6.832616 1.8031753 4.6711974 -1.5158986 0.73369616 -7.021624 3.3548913 -0.13467857 3.3844504 4.168149	12-methylpentadecanoic acid is a methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 12. It has a role as a bacterial xenobiotic metabolite, a marine metabolite and a Caenorhabditis elegans metabolite. It is a methyl-branched fatty acid, a long-chain fatty acid and a saturated fatty acid.
25010762	-1.0059327 1.5594633 0.17990404 -2.1191628 1.5796374 -4.704104 0.43088803 1.8096647 -4.3080764 3.8754346 1.9969736 -5.580586 1.0541338 -0.6425239 1.1570255 -1.1153277 -0.15944818 -0.39732975 -6.3478556 2.3759992 -5.1012115 -3.5407274 -2.133276 -8.005076 -1.4433062 6.117286 0.29322988 5.510997 -2.0148027 -5.2810273 -1.5459474 -1.2725612 -0.5586321 6.0061684 4.3599505 2.8859594 -5.1929126 7.4003944 0.6339108 5.774429 -1.5292401 -4.2898526 -0.56097335 0.68721753 -4.9313912 0.8073525 0.0044234693 0.691503 -1.2733586 3.9585028 2.8770006 0.43976808 2.9895587 3.6768036 4.956767 -1.7452514 1.6249236 1.0605123 -0.15302211 -1.9818002 -2.9668639 -5.6937046 3.0056129 7.63884 -0.96607006 0.72253996 0.44356358 0.25135988 -0.7444088 -0.40226915 1.0162381 1.3026724 -4.6419497 1.7937639 -2.0890336 -1.4806263 -1.3747329 0.016004592 1.061402 0.29275483 -4.225179 0.17490934 -1.0555626 4.3016167 2.0509493 -1.9345691 0.6602348 3.1426907 4.024304 -0.35992783 0.69008076 3.2429624 1.4180198 1.3994223 -0.93846816 -0.32217458 -1.1043627 -1.5530626 2.4000182 2.7085488 2.1867943 2.1106055 -2.0592077 -0.48543206 -2.2641222 0.9125563 -0.9167434 2.8760262 0.115014374 5.878772 -3.3994944 0.3636003 -5.271201 -0.98289275 -1.5998049 -2.041178 0.46487516 2.9886553 2.5967758 5.408535 3.8611293 3.0189638 -2.98949 -1.255556 1.5832427 -5.8953805 6.071739 4.6488714 -1.516619 2.5515573 6.738193 -2.14636 -4.057847 4.6296463 3.1710134 -0.49591196 0.34587264 0.5760643 8.205568 -0.5306169 -4.237649 0.2788545 1.1664809 4.199495 6.3138704 -6.2100415 -1.6806189 4.4505377 -4.445536 1.1374729 0.056440115 -1.1235663 -4.3575516 2.6965852 -1.8550273 -0.83345175 3.861981 3.6845996 6.413985 -1.15278 -6.118502 1.7118696 -3.215189 -3.9463348 2.2861598 -1.1684165 5.154114 6.50413 -2.6195254 2.6074061 0.039709017 3.3063128 0.018358886 1.8393073 -0.12569872 -2.6980233 8.638728 4.354145 -7.417819 -6.767518 2.8438988 -1.2203944 -3.4120193 0.6700323 4.795992 2.2982166 -3.718866 0.18133238 3.2470732 3.800036 4.2389183 6.0910296 -0.05322569 -1.9867189 -1.2765844 1.3195071 1.0702101 2.42015 2.7612886 -0.7354754 -3.4424057 -2.0127852 2.0739403 2.8036134 -0.80648077 -3.8731828 1.9048036 0.950019 0.8746595 0.85767025 -1.6284192 2.118357 3.0244367 -2.864237 4.1985908 0.7570373 -5.352465 0.38970867 4.4700127 -1.765479 -2.050719 2.1711242 -2.6434097 3.6573722 -10.116603 0.0026019628 -1.8018118 1.1685538 -2.6554954 3.153113 1.272421 2.4185305 -4.5235195 -2.2503054 1.0445108 1.7465769 3.860982 -0.5063504 -1.0433693 0.39229637 -0.064417675 1.3011746 1.8003379 -1.2310541 0.18721241 -1.281976 2.236502 -2.4633687 -3.6495245 1.8969246 4.3124013 -0.4343552 -1.3178973 4.046839 -0.5161724 -1.2062036 4.5400114 -5.1526117 -1.9565492 -0.20859554 2.0064528 -3.3855739 -1.6921695 -3.326482 2.1393466 1.5214406 5.1659923 -2.2107837 6.161636 -0.95708114 -2.4427087 -1.4219995 3.1647258 3.3823562 4.0150585 2.2814796 -2.176585 -2.445734 1.2825031 -4.4873476 -3.8802083 -2.0296419 -1.2190636 0.017175823 4.768041 1.2856859 1.5991871 -0.06355935 3.5556905 2.5723271 6.3376245 -0.11566666 2.4909966 -1.9689956 -0.2459283 -4.1984196 2.0926266 1.4432354 5.579029 0.8257722	N,N-dihydroxytetrahomomethionine is an N,N-dihydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position. It derives from a tetrahomomethionine. It is a conjugate acid of a N,N-dihydroxytetrahomomethioninate.
9810708	-3.7487504 5.5162063 -2.6977558 -14.62976 -2.6095016 -18.312475 -8.307369 6.7909303 -1.1578941 0.53597987 16.657541 -20.412243 6.975701 20.24465 13.363617 -0.25508875 10.539549 0.46735206 -29.875053 11.087768 -9.083681 -17.50816 3.2242692 -17.745018 3.357058 -2.2103612 1.6878719 20.780436 -8.342427 -8.71948 1.9376974 -7.763792 4.9119334 11.7843 4.449022 10.868875 1.3530567 8.872567 0.6143404 1.4708982 -8.166147 0.23885077 -0.76388896 -19.910917 -3.1374445 -4.591526 13.606995 -3.097266 3.8727806 21.731722 15.661312 0.53664625 4.8644004 9.746662 1.4178027 1.7630603 -10.844873 -6.65102 -4.8843803 -3.9909136 -9.278267 -9.931027 0.72516865 7.036647 -4.6693134 -0.39048076 6.202468 4.2278795 -1.3680323 10.502377 7.9158607 6.421448 -8.994898 1.1101917 -8.780367 -8.179657 -17.994505 18.231018 18.44518 19.97037 -1.3268783 -8.235034 -3.965106 2.2052631 4.438659 -5.5178294 -1.0445225 -0.697876 24.294151 -7.9892435 -3.8247738 -8.461789 -1.7393621 3.4846573 2.2031841 4.80046 5.093599 3.7839775 -14.532236 0.25006363 5.201678 -15.490064 -18.805532 -6.6287255 5.3340664 -1.5039878 -3.204212 -11.435274 2.2308323 -0.99253416 -7.7174916 -8.601174 -7.9621673 1.0679001 12.350153 -6.2075033 6.4896536 1.118511 2.917398 16.148136 8.571483 -1.3353659 -9.49402 -4.7634177 13.925501 -17.029549 16.321367 16.620953 -6.1570597 3.9478734 12.489432 1.1358569 -24.087172 2.4006166 21.750353 10.74096 -5.386766 -3.6106012 19.588865 16.17111 -9.916128 -4.071502 -10.958101 6.6199656 21.941418 -25.251942 -4.0905457 3.28612 -15.3931 3.4845014 14.980969 -4.63763 -32.258102 7.277512 -6.1998143 5.698655 17.235403 6.8054986 3.5623612 -16.567453 -11.079299 -1.7484459 -3.6370773 -12.061518 13.672706 -9.884386 25.712366 12.18879 -6.8970413 -6.2627563 -1.1374166 10.6386795 13.302023 -2.0447564 0.74033237 -5.2499022 15.118879 8.552974 -11.860428 -2.2738354 11.894621 -6.0150237 -19.765785 -3.6294188 10.225711 -2.6044335 -14.916999 8.863428 -1.4580942 10.269998 12.999521 8.212258 2.777593 -1.7438903 -14.567045 -4.883723 7.138072 -4.0674906 -1.7241254 -5.003129 -1.4259133 -14.4354 5.7149587 6.788189 -5.4403462 -3.0068333 1.9949292 -4.456289 11.645491 7.2814884 -2.5841901 8.562522 -0.48420948 -1.1855547 4.818247 2.4100387 -6.8496437 8.002378 7.0299034 -5.787076 2.028162 -6.789718 -15.279712 3.5434508 -18.66431 -0.5743366 7.7146273 -2.3405614 -1.1906939 -7.627959 12.983875 21.321405 -0.92869633 -9.429451 -3.1270216 1.6723311 0.58238196 2.616722 -0.51019424 -3.1237283 1.8314098 -4.2310457 -5.5729375 -0.42308086 5.5848317 -5.452743 3.023963 -0.17599031 -5.375682 4.43954 6.2929807 14.041292 2.2525256 1.7517216 -8.413548 -3.0145743 7.024794 -11.067111 4.476963 -9.440991 1.4419928 -12.398689 -8.973967 6.038888 -12.224972 2.2227728 2.8529148 3.1901896 2.282816 5.056343 5.6801243 -6.7144575 1.4770808 24.44264 19.073809 -5.629556 6.821871 7.400271 1.0560213 -3.136918 -15.999304 -10.32317 -9.00748 13.276204 14.051022 -7.6110315 7.599256 -2.3293462 12.431898 -0.5926237 6.8438115 1.8992434 13.608897 -10.878312 0.9428279 -16.607483 5.2412853 -6.0733905 4.531581 8.548598	FR191512 is a polyphenol which is the benzoate ester obtained by formal condensation of the hydroxy ester derivative produced by the successive intermolecular condensation of 3 molecules of 2,4-dihydroxy-6-(2-hydroxypropyl)benzoic acid with the carboxy OH of o-orsellinic acid. It is isolated from the Fungus strain no.17415 and exhibits activity against the infectivity of influenza A virus. It has a role as a metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a polyphenol and a benzoate ester. It derives from an o-orsellinic acid.
70678672	-1.7626326 8.291843 5.628633 -3.146985 2.3527596 -22.543634 0.26883638 2.2509272 9.438222 7.104357 3.4941258 -7.308916 -10.663085 4.857091 4.4110155 -3.2364826 2.5562778 -7.0881705 -24.936064 12.373035 -12.291828 -16.879066 -14.925377 -7.5527406 -9.648559 7.0204535 4.091093 7.16047 0.9916303 -5.9433794 2.9911482 -5.486182 1.546184 11.459848 21.034311 -0.59680635 -5.72222 12.616958 1.5334597 0.3780873 -13.218489 -2.9483185 -3.4099903 1.9514414 -5.435064 1.1844958 0.5975697 8.18754 -3.3561237 25.14705 12.257263 -4.898642 13.829839 2.209175 17.47779 -1.9537172 -3.5284405 9.9 -6.2501006 -1.5352181 5.0413632 -8.538457 2.3783035 8.346815 -7.230311 -0.052545786 3.9391654 3.747133 -0.0067799985 -8.244981 -0.44580546 6.7343965 -11.653981 3.9200327 -1.3103734 -5.9679155 -20.11054 11.818581 0.08181955 6.261541 -13.197432 -9.44323 -4.079161 5.6492143 5.783678 -6.025978 12.988509 4.4619856 10.233108 -0.9577937 1.135134 1.6160467 -1.694864 2.9476116 -6.058366 -4.7058578 6.709062 2.9364583 -0.40671882 -6.0684876 11.097303 1.0905917 -15.979651 -2.811484 12.893267 2.6527798 -1.2168182 -0.47617346 1.6999882 6.0285068 -10.51368 3.1899965 3.6842678 1.9614469 19.508636 -11.290384 -2.9408214 4.5758705 14.395271 8.458257 14.293967 3.5064404 -16.418858 -4.594763 7.864888 -23.795439 20.241358 10.3561735 -13.401322 7.389548 4.0493393 5.5913496 -13.3952465 17.317753 22.89097 4.181583 7.6385164 -5.2129726 18.554476 13.062593 -8.483511 -1.3605572 6.4551306 8.089615 23.44415 -7.001147 -4.861334 19.188662 -15.291652 3.2344518 10.5312 7.8943825 -12.741477 1.1036881 0.8290485 6.3460608 23.547886 11.235862 20.613111 -4.0260415 -21.515549 1.4816512 -9.581601 -1.3856082 7.35888 -5.956163 29.459522 8.13829 -15.640254 2.3855226 7.540112 14.097981 7.495229 -4.5656853 -2.170594 -0.74738574 15.118409 14.083194 -3.8887086 -7.1792808 -8.98995 4.123819 -9.931625 0.43488663 2.4449782 -5.9320374 2.9630282 -9.833853 7.8668814 2.57651 7.9413137 11.110658 -0.20893353 6.771593 -3.985239 9.070104 0.17411682 2.0973456 4.237674 4.946173 -1.6243036 -1.2367604 7.7068763 14.262467 6.1454186 -1.7371428 -1.5569346 2.5847156 0.50586313 11.113302 2.5475395 -3.2749317 -7.9175696 -5.4864163 -7.3235064 8.5159645 -3.7625544 -0.10531664 5.788149 -8.432706 -2.0534453 0.017647058 0.94116116 10.961675 -6.433015 -12.134935 -13.563652 2.2606962 0.56545216 8.703652 -1.3952196 2.8764987 1.7276777 3.518901 0.7651105 0.11890965 13.832582 -0.8334961 -11.743813 -3.0321772 -1.4019694 -1.3629019 -0.6017333 -3.6112857 9.473996 0.45095426 -3.3747158 -6.16981 -6.5355997 -0.6151204 5.738721 2.9541647 -5.8468986 9.872354 7.9750094 8.914396 1.0318848 -22.480766 -2.9925957 6.358565 -5.759121 -5.4014907 2.731528 -4.025927 3.6389327 -3.6071124 8.348102 6.4333286 14.64197 -0.27013582 -0.41448906 1.1883297 0.2935667 -1.0008401 19.292673 11.230444 -0.19679728 -9.072192 5.265094 5.380779 1.6372595 -5.2131543 -0.9046606 0.99688894 14.050966 -11.416834 -8.454143 -3.8284512 14.222499 4.3890243 5.9817257 -7.9091406 19.288078 -4.0271716 2.8995216 -19.476118 -2.4540153 -6.141831 10.222855 3.8678942	Butirosin B(4+) is an organic cation obtained by protonation of the four free amino groups of butirosin B; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It derives from a neamine(4+). It is a conjugate acid of a butirosin B.
439887	1.6531222 3.1410732 0.48710346 -5.746427 1.327915 -4.833822 -1.2475023 5.4423704 -4.7386274 2.6129713 3.9833188 -8.5225115 0.9927 -2.9450202 -2.015148 -3.1682894 -2.033095 3.9147632 -8.231968 -0.025793027 -5.5159507 -4.4934235 0.18318021 -11.714875 -2.2042418 6.526773 0.91793436 6.143329 -5.1438193 -4.432443 0.8629515 -4.1889367 -0.17158847 5.4004874 5.064468 5.667444 -4.6913915 11.430231 -2.1640866 7.4122205 -2.5898461 -7.2556934 -0.50287575 -1.6083895 -8.486851 0.08248646 -2.478423 2.911231 -0.8432343 6.1712976 5.7591248 3.6270266 4.1562915 5.1741595 4.3203077 -5.396971 1.67413 -0.72946554 1.2051606 -2.5186846 -2.0835786 -9.714276 1.8545693 10.915048 4.664541 1.1943945 -0.12671898 -1.0834343 1.8928747 -1.2924361 0.26652318 -1.3822927 -3.860629 4.9341483 -1.9893696 -0.044160113 -0.5727569 4.443052 0.9785069 1.3000716 -6.4342036 -2.0177042 0.71042776 5.908742 2.203884 -1.7728207 2.621143 2.9681106 10.332103 -4.082479 2.4614046 4.899641 4.105559 -0.54710925 1.0871032 -0.08450186 0.73457986 -0.64464897 3.1407838 6.469168 4.7893696 4.2616467 -4.6852603 -1.619543 -6.6542687 4.267948 0.05118838 2.9254146 2.4653027 7.285307 -4.0061674 4.201471 -6.3002663 -1.0932226 0.95844233 -1.6256895 -0.692994 3.9992468 5.450615 8.480717 8.991524 4.0830736 -6.8650856 -1.1173756 2.4760954 -10.769714 5.9327545 9.373322 0.47522083 3.8618562 10.073607 -4.902659 -4.06192 3.6225638 6.2715025 -1.8948114 3.467053 2.3947396 12.288839 -1.5141145 -6.1135826 1.3724027 0.26676422 4.8303294 9.996654 -13.046249 -4.7651 8.390881 -5.9789357 1.7984818 2.41986 -0.68457603 -6.0996017 2.9435854 -3.833963 3.2670245 6.3060393 8.549397 11.466143 0.21540365 -8.071332 2.0112827 -4.607906 -6.368854 5.8292108 0.8118403 6.2249813 7.4942193 -3.8691368 5.5753765 2.8021588 8.378363 -0.8393947 0.649283 -2.4338787 -0.83696723 12.438814 5.4358883 -11.371294 -12.313165 1.6501132 0.26185107 -5.3716445 1.7940409 6.8573046 4.3204722 -2.292529 0.16040409 5.3207655 7.96022 2.7282667 10.836583 -2.3274662 -1.3184273 -0.6427437 1.5174646 0.6527701 5.9392548 4.190938 0.61104846 -6.1499987 -0.36867908 2.7908254 2.9164293 1.1719884 -6.8640947 0.99475706 0.4258797 0.93165946 1.2763586 -2.4145026 -0.890774 4.282949 -7.136377 1.0195999 -0.8014512 -7.41966 -1.8537761 7.641342 -3.7188864 -3.4802332 5.111075 -4.5010853 4.442821 -15.638564 1.6029679 -4.90447 1.113357 -6.0363674 7.024822 -0.039142266 2.2481456 -5.030012 -3.4316344 0.8107655 -0.033103094 8.682271 0.536115 -3.897138 0.8482228 -1.3938721 -2.5960808 2.9200807 -1.4025142 3.3643284 2.2656727 1.9545158 -2.8296592 -4.240921 5.6269245 5.475529 -0.5014416 -1.7046064 3.1244407 0.26375875 -2.5946927 5.091155 -6.56042 -5.3771954 -2.7439334 0.9885032 -5.1355104 -0.815337 -3.90647 4.0782423 0.17882803 1.7006798 -5.952974 6.8781238 -3.1947393 -3.7449033 -3.5286202 0.5502989 2.5715141 1.3946488 8.534686 -4.0737348 -3.7612596 5.6036363 -3.9133859 -5.199419 -1.2578472 -2.0448334 -1.5479877 7.9760633 2.7050383 1.24134 -0.24953502 5.5733128 4.8929324 7.534134 1.1555767 5.478748 -1.0872428 1.8044488 -7.2229004 4.614166 -1.0302441 4.597271 4.490097	(S)-2-hydroxyoctadecanoic acid is an optically active form of 2-hydroxyoctadecanoic acid having (S)-configuration. It is a 2-hydroxyoctadecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-2-hydroxyoctadecanoate.
122391265	2.8861814 3.81608 2.169931 -7.9929743 0.8856081 -4.6194997 -2.929717 5.9643974 -5.988817 4.6446023 5.9057417 -6.4245462 2.7782795 -4.324085 -1.6437694 -5.7602406 0.13448343 4.98237 -8.263131 0.37365112 -5.4627943 -4.9390707 -1.0191526 -12.840411 -2.335713 7.8167124 3.1038172 8.273101 -5.5059814 -7.1333447 -0.5835525 -6.2060394 -0.47560856 6.4848537 6.992376 6.174344 -2.901581 13.101693 -1.4388856 9.139012 -2.3479578 -8.565646 -0.12462042 -1.5031129 -9.722929 1.5535369 -1.8418924 2.2448614 -2.0306253 5.2750797 7.489742 3.9063473 6.6405444 6.506661 4.4156437 -6.3384533 2.2958572 -1.3219558 0.4595103 -3.492795 -0.43547803 -8.379861 1.0342547 10.241908 4.6763353 1.0034978 0.5866402 -1.3426162 3.934331 -3.2216845 1.4522885 -0.66567236 -5.6305857 3.9756594 -3.099943 0.4109548 -1.7730067 4.068378 1.6700816 1.4000721 -6.475212 -3.4706933 -0.363932 7.124443 2.4907336 -0.92533207 0.67864895 3.3173707 9.297069 -5.3663197 1.7786963 6.364069 5.403458 0.30049747 -0.21903136 -0.9482458 1.6709908 -0.5936984 3.665539 5.468362 4.727103 3.6890776 -5.305823 -1.3113388 -7.785895 4.2952824 0.49570096 -0.41844752 3.6367576 8.2389345 -5.4851365 4.2033887 -8.772288 -1.555217 0.8901548 -0.67405903 -1.3126001 3.8516865 4.6779437 9.136728 11.65757 1.3992006 -3.5445466 -0.76576096 4.0864553 -14.143229 7.060212 10.531254 -0.0011769831 7.156309 11.147309 -6.570641 -3.806683 3.9319534 6.6306496 -2.8774433 3.596608 1.3625058 14.112211 0.66125655 -4.768237 0.47941244 1.2682898 6.0699167 9.570427 -14.578106 -3.8806813 9.58084 -7.8176875 0.74150103 1.979617 -0.7530093 -7.038176 2.222029 -4.133222 2.2487094 5.920938 8.749934 13.307153 -1.6246514 -11.9132185 3.1512313 -4.8106155 -7.1916323 7.455696 -1.6064911 4.536322 9.030986 -5.896169 6.3803105 2.2800057 6.975962 -0.36980736 2.1442862 -1.3276865 -0.7183533 11.942313 5.351664 -10.246378 -11.325449 3.3406062 1.4770244 -4.4267297 2.3747334 7.0503373 4.0875163 -3.1469262 0.6827493 4.122782 8.623565 3.202026 12.065532 -2.2244582 -1.091667 -1.7782763 2.176566 2.6961756 6.5648475 4.824737 0.63393086 -6.634057 -0.8041522 3.4803102 4.002872 0.06287145 -6.9627266 1.7101668 0.8835423 1.4282466 1.292692 -4.070634 0.2801556 4.871844 -8.7107725 2.7158067 -2.2756565 -7.136891 -3.9175878 6.9491234 -2.520963 -2.4670062 7.516016 -5.9083624 4.931821 -16.067974 2.5559125 -3.731406 0.837421 -6.962795 5.4359455 -0.053303253 1.3797468 -6.1168203 -5.0999184 1.9175866 1.0191877 10.265282 -1.0878302 -3.4901085 0.21774831 0.3690071 -2.1137812 1.8037535 -2.1698883 2.6460667 2.0930183 1.7971964 -1.1642734 -4.502863 7.9389095 8.233664 -0.33813402 -1.3363186 2.2979434 0.61041385 -3.206128 8.224882 -6.0755935 -5.6563463 -5.588419 2.7859945 -6.8444533 -1.5099729 -3.4036977 3.8557408 1.0208842 1.5105693 -4.2293067 8.253583 -3.5873437 -5.455321 -2.3699458 3.669068 4.283406 0.7667201 8.388956 -2.7896085 -2.3947508 4.749367 -4.263463 -6.4006224 1.1435101 -2.6393294 -2.5456123 8.474076 4.177437 1.7757022 -1.4870632 6.5269136 4.4066796 10.106124 1.6861331 5.71108 -0.063085385 2.6545403 -6.559582 5.0917315 0.7702184 4.7295218 4.659721	N-oleoylglycinate is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-oleoylglycine. It is believed to be an intermediate in oleamide biosynthesis. The major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-oleoylglycine.
89314	1.7560775 3.4304125 1.8090893 -6.4469805 1.8973796 -4.083318 -1.9724569 4.820821 -4.738787 2.7914867 4.479568 -8.178411 -0.41903368 -2.7106385 -1.8174146 -2.8910666 -2.2043624 3.819204 -7.9118915 -0.28909242 -5.2956176 -3.5010755 0.064629704 -11.288182 -1.7654212 6.346275 0.5587965 6.141948 -4.618624 -4.1478825 1.6393775 -4.3756294 -1.5735654 4.7937875 5.7895865 5.3218646 -4.8817773 11.967989 -2.6253033 5.6846023 -2.3441062 -7.9327645 -0.72850955 -1.6769487 -7.9389205 -0.14964664 -2.6519628 3.5549784 -0.15094362 7.0691924 5.2798476 3.35862 4.661612 4.107398 3.6457396 -6.2643633 2.3949602 -0.42177847 0.57882935 -3.0382988 -1.7379446 -10.026892 2.329736 10.946297 5.875951 0.15258488 -0.5149954 -1.6617141 1.6127684 -1.289757 -0.817241 -1.6945843 -3.304857 5.3057766 -2.0545146 0.62137765 -0.01292095 5.4410686 1.0271124 0.8914883 -6.390296 -1.3196741 1.037761 5.6647215 2.226309 -0.89180505 4.443896 2.9017944 11.2095 -4.3413615 2.3276672 5.174465 3.8654585 -1.7389863 1.5100404 -0.23933843 0.29341713 0.32921588 4.248886 6.621366 4.997498 4.3237696 -4.6423435 -1.0815982 -6.5276947 4.6124177 0.75701493 3.6260161 2.8265293 7.3605113 -4.1736345 4.5626316 -6.328605 -1.9269816 2.057869 -1.7634804 -1.8553745 3.8347049 5.3297043 7.9195824 9.469338 4.3786592 -7.1716614 -0.5387898 2.3807814 -10.905875 5.3165507 8.944972 0.30444375 4.394659 9.578052 -5.4108853 -3.6868358 3.7931614 5.989716 -2.508009 3.745323 2.7819965 11.817035 -1.3052285 -7.1153617 0.9991182 0.55235076 4.4122643 9.906148 -12.512793 -4.3669643 9.226116 -6.725069 2.058818 2.9320269 -0.13389717 -6.0489936 3.081672 -4.628978 3.129899 5.611733 9.10264 12.106682 -0.15025507 -7.473182 1.3446122 -4.935718 -6.3483925 6.7076015 1.5578704 5.9599366 6.858519 -3.5298965 6.6212144 3.4175367 8.021452 -1.0440294 -0.0035449117 -2.7556274 -0.39156866 11.724136 5.212979 -10.901056 -11.931226 0.3518225 1.0203394 -4.49754 1.5000409 6.285452 3.7476203 -1.1190959 0.64849454 5.2181807 7.777635 1.8392392 10.7621 -3.6345701 0.1350089 -0.4452704 1.7391695 0.5868931 5.7448406 4.2996025 1.4460531 -4.7449956 -0.8884664 3.1118503 3.311751 2.2337527 -7.224757 -0.027535833 -0.28979576 -0.13506877 1.0375426 -2.9211028 -0.67358327 4.0827975 -7.5230823 -0.88738185 -0.5801468 -6.279747 -1.1085297 7.286956 -4.42916 -3.1020231 4.542761 -3.1835556 4.608957 -15.664813 1.2331766 -4.598697 0.88366944 -5.515676 6.617532 -0.15048783 1.7550834 -4.36378 -3.7919621 1.0567161 -0.36566576 9.318292 0.91695035 -4.2906938 0.81783056 -1.0178078 -3.291345 3.500446 -2.34831 4.6667356 3.714784 1.4851682 -2.604346 -3.5890038 6.284927 5.1211896 -0.3934822 -1.0299375 2.394796 1.1951088 -3.4268491 4.95414 -6.704593 -6.0902677 -2.6899042 0.79937154 -4.8298697 0.048547506 -3.5229206 5.017945 0.018177971 1.0496659 -6.1126394 6.9724064 -2.7377574 -3.5892177 -3.6371891 -0.43819907 1.316376 1.7696608 9.739153 -3.6098638 -4.185149 6.4810953 -3.525715 -4.6308165 -1.2082386 -2.3224897 -2.048787 8.096767 2.546103 0.9585382 -0.002284944 5.714309 4.6358337 6.367991 1.9214032 5.9452777 -0.9433347 2.5040314 -8.178073 4.247465 -0.5767858 3.7772532 4.978434	1,2-octadecanediol is a glycol that is octadecane bearing two hydroxy substituents located at positions 1 and 2. It derives from an octadecane.
9433	-5.755723 6.487216 -6.0583615 0.046151146 1.4618268 -8.769651 -7.0030723 8.991953 4.346006 0.066058844 3.542842 -14.464987 -1.6724727 17.269785 -0.5420859 -3.124606 5.5857334 3.288477 -15.179756 6.260928 -9.156871 0.0063663735 -7.370414 -3.8981605 -3.519054 -3.8738372 -1.8106863 6.610263 -2.7021048 -7.681147 2.012321 -1.7791697 5.3910465 7.0011415 6.134056 3.3081167 3.964972 -0.054563 0.40540695 -0.47461 2.267953 1.2778813 -3.9928746 -3.5004466 -10.195854 1.3156954 6.3956823 -0.12446514 5.667207 -0.8095486 5.327672 -2.727707 2.0115511 5.6001134 -5.053396 -6.125848 1.463061 -9.261895 -9.82778 -9.776751 -1.8425114 1.3136978 4.807769 2.4053311 -6.202446 0.48449987 -0.7585481 8.276183 -2.10028 5.181212 -0.27930516 0.380109 -6.6077237 -3.1996422 -3.0327964 -2.0252445 -6.1846576 6.13821 10.195378 11.1452265 -0.33281994 -4.684966 -0.20168479 11.556116 -3.1659431 0.111586176 6.8720927 0.5705023 9.3645735 -10.273592 -6.2476683 -1.8375087 1.5045372 -1.8280567 -6.2326927 6.5849037 0.51032495 -0.1821401 -2.6123295 1.9376019 -3.8252287 -1.6927408 -8.1396265 2.6669195 4.939024 -2.2691827 9.3556 -1.9887284 -4.4785557 8.3827915 -3.6662364 -3.7599916 -4.2835875 -6.679393 11.869488 -6.319425 4.5692425 3.1217163 10.02238 7.660881 4.264208 -2.7430444 -12.286834 2.5866342 5.2546806 -4.035552 14.906241 7.079135 1.881511 8.836646 9.913983 0.72793865 -11.43307 6.251628 16.757345 1.1058447 5.0813627 -2.1058738 9.636846 14.927502 0.7389293 -3.240665 2.9771132 9.835147 12.893993 -2.3624334 -6.693826 11.8282385 -11.122667 -1.3694532 9.698191 -0.32607573 -19.9389 0.518654 -5.799644 -5.2477036 9.534216 4.55702 6.1882334 -8.146467 -2.0897002 2.319539 -16.465277 -4.8359103 4.8035026 -15.621073 14.722246 4.783037 -4.2654767 -4.465439 -1.1576068 0.33723754 13.1106615 -3.7301342 4.6261845 -4.6683493 3.1109624 3.248704 -2.161769 1.2098589 8.712963 -3.6281242 -0.65421784 -5.9053373 11.888058 -7.2101064 -4.6903577 7.1595664 0.11106688 -0.22295214 18.432352 1.679116 -0.11748238 -3.8686323 -5.2849245 2.435586 -3.342798 -5.4546223 -1.7607919 0.052858472 7.725398 -10.366013 2.6895149 0.7132172 0.21387255 8.731955 5.7325215 -7.0237455 9.579466 4.889457 1.6188493 8.801589 5.4613986 11.779605 4.9171047 6.5178995 2.09496 5.91951 -8.587309 -1.8966774 2.2786944 -17.680183 -5.360401 -3.263013 -9.5723 -3.6552758 2.396451 -9.938992 0.050954558 -7.8782916 -3.0961304 6.999665 -1.8524584 -1.4456255 0.66031975 0.5146597 2.4353392 -0.22735539 4.4507856 1.1925538 0.106984444 -12.625797 -9.064751 0.25949565 4.6781816 -2.3479452 5.440659 2.6145391 -4.083967 0.32052562 10.337638 5.662105 5.627939 1.3029106 -8.416062 1.5582191 4.665231 -11.793794 2.5029063 -6.3569202 0.5534601 -5.9735007 -8.963932 4.1836324 -5.0946445 0.8238905 0.8248904 4.5052834 2.0256236 3.3733919 5.6989145 -1.8088766 2.3432941 8.817826 11.930173 -3.0376453 5.7983108 0.88936156 -5.2315702 -6.259086 -6.3830643 -3.1629536 -7.621878 4.561883 5.1065974 -5.9735107 -0.27403206 0.9902719 0.57241225 -3.8231897 5.4588313 -1.4635334 11.381816 -8.078144 0.5368672 -7.470117 -1.3266762 5.351652 0.99706066 1.9567088	Aminophylline is a mixture comprising of theophylline and ethylenediamine in a 2:1 ratio. It has a role as a bronchodilator agent and a cardiotonic drug. It contains a theophylline and an ethylenediamine.
91850026	-3.1146674 9.135743 5.304342 0.048864722 1.4529796 -25.520638 2.7442958 -0.9103109 15.638688 5.003964 -1.2253897 -6.7189736 -11.191504 7.7950153 5.781285 -2.4335935 6.299105 -10.587128 -30.132658 13.6656065 -6.735955 -20.018457 -13.78486 -6.828533 -11.971498 3.5593352 3.4341993 6.9844365 2.3248906 -8.518954 2.3063667 -1.6875767 4.714552 11.292581 21.092031 1.1073952 -5.6031604 12.362274 3.6891623 0.5563054 -14.3386545 5.2294884 -1.7909923 2.019183 -4.4459014 0.4269253 -0.45201397 7.6967883 -1.5013603 26.060146 9.116861 -3.3040345 12.081113 1.205052 19.586191 0.63758934 -4.4665227 11.784417 -3.678255 -2.3027701 6.0026093 -9.380908 1.6158606 6.7340517 -7.8058996 0.1854102 5.3603477 5.1280384 -1.6367308 -10.184995 2.0107474 6.065062 -12.369508 5.7915244 0.9503615 -7.1799827 -20.428148 14.11303 -2.0642078 2.7312725 -11.514849 -10.057995 -6.476679 3.4475088 6.1779656 -2.6899168 11.844486 3.3252175 9.617273 -4.741206 -1.8115056 -0.97490835 0.35328722 4.7667747 -1.729304 -5.25643 12.165842 3.6105592 -0.18271379 -4.6254063 11.336966 -0.56870854 -17.2896 -0.8494133 11.707889 4.842627 -0.74781704 2.3144624 2.7762098 5.9149375 -9.153041 6.986554 4.7728696 -2.962279 18.089638 -11.863496 -5.248026 6.417737 13.234819 9.401902 11.744186 3.0952225 -14.662902 -5.233969 7.2284355 -24.139622 19.62323 10.427164 -15.622943 11.032437 -0.16798297 6.153544 -14.802659 18.983671 27.21078 5.338807 7.111622 -3.6509159 19.48944 16.844427 -8.88366 0.45919544 4.6151333 5.0614786 27.886003 -9.387511 -10.223024 19.89852 -15.557586 2.6369572 12.013369 4.455835 -12.50964 5.158467 -0.2749085 7.9024467 22.314812 11.86329 24.353306 -6.159752 -22.77968 1.7471582 -10.56255 -1.6396074 7.4908185 -3.4750144 34.95737 9.742088 -12.417604 0.26237115 10.413941 13.820083 10.556459 -3.1426013 -3.271642 1.7016083 16.93712 15.474014 -3.893369 -1.178582 -12.994357 2.421883 -13.173114 0.19743264 2.2575126 -4.347626 4.2017746 -10.6934805 2.9823284 -2.026249 9.487815 6.672316 3.3791075 7.5040283 1.4632102 9.792824 2.006928 2.0801585 2.6988566 2.1890492 -0.12988085 -2.2523623 6.5921674 15.7337 6.1109457 -1.6432999 -2.8338642 0.11181277 -0.5626892 9.608048 3.4558644 -2.8007247 -9.577868 -4.3684587 -6.5466013 11.012407 -3.494059 0.46067303 6.88006 -8.245537 -2.3859508 -1.209079 -1.5067205 11.817701 -4.7668157 -11.985454 -12.397449 2.9916325 5.7466426 4.87609 0.713871 2.5654368 3.2086537 2.3430226 -3.4249485 1.583965 14.178307 -0.44055158 -16.509117 -7.900653 -4.7415442 -2.9880693 -1.9405127 -2.3013499 11.181846 2.7628036 1.6942154 -9.327546 -2.932353 -2.5769095 4.1418476 4.733417 -7.479296 7.6377516 8.4688 11.744831 0.09191017 -18.433561 -8.8854265 4.3208756 -8.9941225 -7.168173 2.973497 -0.79703015 2.3934867 -5.042867 9.627185 5.8053846 11.213934 -2.0014503 0.5285086 1.7310604 1.7778852 0.97686505 18.441828 18.734833 -1.5245181 -8.499406 9.432154 8.231966 1.1006746 -4.088942 2.6045403 -0.40115923 12.014606 -11.009211 -6.981987 -5.6630425 14.621137 4.730984 5.919791 -7.931338 22.487738 -1.6999586 5.623693 -18.213314 -2.9404764 -4.633199 10.0967455 5.6487856	Beta-D-GlcpNAc-(1->6)-alpha-D-Manp-(1->6)-beta-D-Manp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and beta-D-mannopyranose residues joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-alpha-D-Manp and an alpha-D-Manp-(1->6)-beta-D-Manp.
57343740	0.16753656 4.95444 -4.62802 -3.6266127 0.106794015 -4.2499566 -7.8948774 1.8262007 -0.92563975 1.4644535 6.6500206 -6.524533 -2.8310156 11.534566 0.8494195 -1.6607733 8.630501 -1.3726126 -10.58462 7.419343 -6.9687686 -5.217385 -1.4566109 -4.5210114 -3.0573907 -0.34048057 2.2087123 7.2123404 0.7448956 -5.115637 1.4904859 0.3431826 1.653602 7.6991587 2.802958 2.9942298 7.315613 3.2263129 -2.9152095 -2.2500083 -3.4687896 2.6097107 2.7728264 -5.708301 -3.6855817 -2.3921158 4.9387436 -5.56739 2.7605867 2.548084 6.2800994 0.27246594 4.4548235 2.5231729 -2.06227 3.0406396 -0.4640389 -2.4818046 -5.613795 -2.7197778 3.4194634 -1.0607306 0.22300495 4.795385 -3.0230482 -0.21655564 3.0831506 3.5321126 -0.24391043 2.9756067 -1.4972951 0.6854898 -6.5190887 -0.9620397 -3.2887757 -1.6945918 -1.4275324 5.9297805 10.972692 7.1046715 0.71027905 -2.6520636 -0.7665682 5.03475 1.6331391 -5.2066064 1.2145591 -1.8313687 11.09477 -3.578778 -5.3823576 -6.5358872 0.08035603 -0.022288512 -0.35496318 5.3280697 2.4859133 0.23662025 -5.5042853 2.4911883 3.894486 -8.155481 -5.0824733 -1.0484236 1.88866 4.0242043 -0.75421584 -1.1733851 -3.3646297 5.635649 -4.826441 0.9387385 -1.4365015 -3.8842258 4.579993 -7.2354393 0.5418543 4.196246 2.575231 6.6712046 4.178784 -3.3231816 -3.570422 0.59763235 6.0466866 -5.918225 11.147143 5.4225407 -2.6134512 4.4184847 6.902941 -0.49672434 -13.367991 6.3657074 11.146983 3.7234545 -0.109389454 -3.0882475 5.370885 7.501108 -1.6179024 -0.86854947 -0.7354207 4.010401 6.930925 -10.667447 -6.3633137 6.261273 -7.4712386 -0.19112504 2.6523588 -4.7046337 -8.929916 4.722385 -1.5808938 -4.8013234 5.4551187 4.210704 1.0771022 -6.923638 -2.433364 -1.365327 -5.7935443 -0.5197474 -0.093593806 -5.696991 11.771338 2.807901 -5.269591 -3.8268056 -1.0929482 -0.33040065 9.876637 0.031392336 3.577008 -5.479061 3.2262318 2.9528747 -2.807672 1.9778631 6.89501 1.1783369 -2.4935968 -1.6225821 6.2413235 -1.2496864 -9.592184 5.4500895 1.9873352 3.8404002 9.814279 -0.6198529 -1.5266733 -5.464305 0.4447738 -3.7479534 1.7883024 -3.2234964 0.42443758 3.4389153 5.553612 -2.7060544 0.20704412 2.6948047 -1.7167199 3.433062 1.1931207 -2.0672102 6.9344583 3.4330735 -1.3285347 6.574146 2.217431 4.077107 7.1631513 3.8601851 -2.1533678 3.109535 -6.8265033 -0.32294893 4.6101303 -9.0438595 -7.986092 -3.2846699 -6.95768 -1.0798451 3.9769037 -3.1059542 2.6623132 0.41535878 2.120531 10.193405 0.94807255 -5.002684 1.0764537 3.0326474 -1.4834625 2.5590901 0.24428995 -2.8550537 0.88390195 -3.1468554 -6.221463 4.1700764 -0.9807451 -2.3632414 4.7000036 4.7236505 -7.1865563 -1.7032965 3.507164 6.5766187 6.9777803 0.7736475 -7.313563 1.3859823 5.3388376 -4.619978 4.9280996 -5.438844 -3.4676847 -0.6170115 -5.768354 2.2594552 -6.9345455 -1.304248 0.36695173 1.2854446 2.7804697 1.1275616 5.5263557 -3.0035796 1.5758295 7.938488 11.172751 -6.9579463 1.0565113 4.4978523 -2.2402673 -1.8204404 -10.85718 -1.0298964 -3.9432194 7.259179 2.4081643 -1.9437044 -2.080472 -1.7757682 2.4342816 -0.1772958 4.6742773 -2.282504 10.513955 -4.0684543 -1.31794 -11.142353 1.7863259 5.1929946 0.8311853 4.6361904	3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 7-fluoro-1,1,3-trimethylindan-4-amine. It is a member of pyrazoles, a secondary carboxamide, a member of indanes and an organofluorine compound.
16737098	0.14745033 4.843714 -3.3120146 -1.678301 -3.2192495 -5.911763 -6.418435 0.93027747 -0.20481311 1.1533703 11.866092 -9.062391 1.4350542 15.108934 5.6416006 -1.5131927 8.697733 1.465396 -13.849579 5.43233 -1.2606255 -7.1738963 -0.9934709 -3.6675925 -3.0120416 -2.7899036 0.5919938 12.22921 -2.3655794 -1.9741025 1.1261204 -2.465746 4.2733707 4.8991838 6.1589856 5.914913 1.8228195 2.0536566 1.5339663 -3.2039533 0.36406982 0.020692602 -2.3824096 -7.378783 3.6162918 -2.194563 7.7343793 -7.0249577 3.0303984 3.3131008 6.782693 -1.668484 3.7409718 5.491183 -1.5004494 3.5046017 -7.86227 -3.351497 -3.0539746 -2.8011322 -1.6624393 -2.9506493 -3.657175 5.0053062 -0.4931522 -0.7266555 3.9977531 4.5144014 0.9878392 1.3195375 4.8709083 -3.3856373 -1.1872767 -0.37408292 -1.8729283 -4.0527935 -9.282377 14.224053 9.644598 9.193384 -2.1892304 -5.506324 0.54280996 2.6879668 0.46253705 -2.7754397 -3.3666685 -5.3711004 11.785016 -4.4685836 -2.831041 -3.0388844 1.3336195 -1.4174775 -1.0598444 2.8650424 1.7153445 0.8574536 -2.9445326 -0.21735796 3.31634 -10.647491 -8.992257 -3.8755646 2.8918202 3.616831 -0.12978113 -3.7038133 3.3097222 -2.1557128 -4.8024936 -0.8077385 -3.7177424 -1.8457037 5.8915114 -3.301066 -2.9940424 -0.8999235 4.4122963 7.5911646 5.9189506 0.49559867 -2.150474 -2.0636673 7.60589 -9.436603 7.645279 4.1251593 -6.6114497 2.9760456 2.418982 0.74513984 -8.826334 0.7960535 10.657495 4.3109255 1.0508014 -2.84016 4.7031183 9.180938 -1.4775869 -1.9224104 -2.4297762 5.619679 7.0284824 -7.070529 -2.5457523 2.161026 -6.640266 -2.6446507 4.645574 -1.8061042 -15.224977 3.3342695 -1.650709 1.3120103 4.756582 1.4678257 0.65680504 -6.159925 -5.5733614 5.0202665 0.52083933 -3.9559054 9.352645 -3.816381 9.245307 6.894736 -2.1543486 -5.1505284 -0.9277874 5.8886547 5.0768294 -2.6752722 -1.9179124 0.8021315 4.3965 1.3513658 -1.2285451 3.794885 2.2369409 -1.5629995 -9.334968 -5.534183 2.4868762 -3.5729828 -6.546818 2.8896484 2.0555553 1.7393168 3.2830694 2.245853 2.3950236 0.6807172 -3.5368445 0.88787925 5.3847656 -5.1425524 0.30930734 0.4161918 2.4974308 -4.632949 1.8065228 3.595899 0.62751174 0.1795 -0.006226912 -3.4260383 5.6168737 0.87191206 -1.3528639 5.7769775 2.0308733 -3.3467627 3.1762843 -0.8073425 3.1666882 2.2856317 -2.025422 -1.25895 2.2387478 -4.742227 -4.7429643 -0.43896145 -3.9853 -1.7128733 6.143539 -5.3038254 2.1863225 -4.173335 4.7572074 6.708837 4.758443 -1.8444457 -0.9994442 -1.4204828 -3.7166862 -1.1346322 -1.0845631 -4.8050523 -1.6155884 -7.540541 -5.553098 -1.1894567 2.714434 -0.2512737 2.2052324 2.0542958 -2.7040782 1.1525325 1.0730865 5.9448156 5.2811823 0.95059353 -2.6529298 -3.3674247 4.506288 -5.214064 0.92478126 -6.1481614 0.55288255 -7.5409703 -5.402683 1.9580773 -7.4057436 2.3373451 1.6005087 1.5990841 2.0063643 4.929948 3.4061675 -4.1439314 1.2939214 9.135534 6.8367863 -1.1130608 5.675416 6.853845 1.8540223 -3.0460048 -14.880393 -2.373869 -8.621591 8.353759 6.304846 -4.3703804 1.6275456 0.46680254 6.6903496 2.8839097 0.6109872 1.9057728 7.052695 -1.0976849 2.7990289 -3.362138 1.0334642 -1.0542529 1.7923802 4.7722073	Cyathusal A is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a polyketide, a polyphenol, a delta-lactone, a cyclic ether, an aromatic ether, an arenecarbaldehyde and an organic heterotricyclic compound.
90659838	-1.7237868 6.639278 2.7594948 -1.6316278 0.63176817 -19.670546 0.115435004 1.4335136 10.0269165 5.621957 4.3871365 -5.700045 -7.423652 5.25228 5.921482 -5.798931 3.4918823 -7.6808114 -24.36613 10.581702 -7.441379 -15.173563 -9.710807 -6.7678533 -8.793381 -0.48733974 2.5976298 8.974801 -2.269894 -7.218172 0.82533705 -3.9162283 0.7087625 10.154937 15.389598 1.924171 -5.33093 13.153891 1.9100887 -0.72119015 -8.547741 5.3048463 -0.26973683 0.70383584 -5.274329 -1.1595185 1.259478 4.6560388 -1.3448442 20.601011 9.15768 -2.5633237 10.982385 4.7397084 13.106274 0.13445213 -4.635951 7.358958 -4.8239045 -3.6778848 4.649791 -7.247772 0.7279068 6.7536907 -7.6417346 2.0266778 6.0646715 0.9468016 2.2566385 -5.0441303 1.8278083 2.6495433 -11.031584 4.252118 -1.9071813 -6.077561 -19.28016 12.848837 1.3213261 5.280754 -9.773048 -7.4189997 -5.4617553 4.6300697 4.946947 -3.731727 5.3333006 3.8869526 11.551585 -3.4195616 -1.7176348 1.32926 -1.420399 5.006495 -3.174657 -3.626247 12.688611 -0.27440882 1.0099857 -2.2156553 7.220393 -0.0075642616 -14.035288 -0.016091242 4.874033 4.2474585 -1.7865821 -4.132885 1.7981911 7.6656895 -10.922327 4.8340063 0.89008594 -2.3364234 14.055549 -5.8966627 -2.9454427 6.6770635 9.092912 10.516597 10.806349 2.7494123 -10.6233635 -6.124124 7.8472433 -20.789932 18.86028 7.9655237 -8.891094 10.027528 3.3347309 1.8353516 -13.113394 17.75583 18.992334 4.7382007 7.109542 -2.7853334 16.851467 14.080297 -8.79641 -0.48349562 0.0474357 3.808052 23.560415 -10.725198 -7.216989 17.413633 -11.040128 1.3800069 8.080394 2.7968962 -8.298594 2.23622 0.6590473 5.9707136 16.389715 10.063713 20.410547 -3.5870569 -19.51604 0.9261175 -10.435638 -0.6493935 6.774114 -4.2232637 25.608707 9.265193 -14.582022 1.4652581 11.367846 13.941488 8.154575 -0.64240247 -3.9088488 -0.026282504 16.922655 16.189138 -4.092717 -5.555999 -8.3594055 5.67648 -11.150532 0.9051982 2.3063114 -0.83399427 0.42775312 -4.8505816 3.8979514 0.6040647 7.8626184 8.992687 4.254225 6.951291 1.0581043 3.3441155 4.7762313 2.0654895 1.7279073 2.7768946 -3.7044973 -5.317393 7.1247277 15.526169 5.1513853 -0.038904935 -1.4150519 1.1102383 -0.054797374 9.950405 -1.512375 -4.8052354 -6.8986254 -5.3481636 -3.4211628 8.682985 -2.6242695 -2.376108 4.2933774 -3.929754 -3.630374 1.8956664 -4.906798 9.298923 -6.096358 -8.389625 -8.963336 5.029766 3.8790026 6.079418 0.6188108 5.675522 1.5815462 -0.40275738 -0.74047923 2.8302946 12.158716 -1.23867 -15.419755 -6.57526 -0.73237693 -0.2414257 1.2374032 -3.447733 6.7804384 1.7083341 4.6761627 -7.3467603 -3.9010527 -1.7852734 2.938374 4.23662 -3.542033 4.3075237 2.817488 6.5092087 0.105145626 -13.828017 -5.0805197 1.5815172 -3.563157 -7.0659103 2.3294878 -3.1585908 3.1012995 -4.6241612 4.2498674 6.56703 9.271614 -1.3948624 0.8842892 -1.9638709 3.1063125 5.148212 15.612503 11.073628 -1.711927 -7.522866 9.424964 4.6618333 -3.2651637 -3.1260297 -0.26984614 2.693787 12.549056 -9.519445 -1.1140027 -4.8043785 12.880227 3.7732353 10.4197645 -5.9152546 18.403257 -3.2152114 5.0822697 -16.245975 -4.2745667 -3.0232604 9.170047 5.5187597	Beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr(1-) is the organosulfate oxoanion formed by deprotonation of the sulfo group in beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr. It is a conjugate base of a beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr.
3085369	1.29865 4.6455517 1.8067034 -4.1481586 -0.15840338 -3.9346046 -2.3392847 2.7874863 -2.2226179 2.126477 3.7368119 -4.0940647 -0.24357606 -1.9199741 -1.2873468 -1.869009 0.2814024 1.8290521 -6.5855017 0.75579345 -3.4276032 -2.6198792 -0.010827169 -5.9021087 -1.7135353 2.0030556 0.6929869 3.800909 -3.0358994 -3.932203 0.87492055 -3.6041682 -2.050106 3.3924081 4.00243 3.237409 -2.1330194 6.99576 -0.8258736 3.361533 -2.0154662 -2.5683696 -0.73614323 -2.4338393 -4.8632646 0.05304212 -1.1619933 3.1705327 -0.4996336 5.23174 4.0632415 2.2110574 2.940806 2.6419885 2.6088452 -2.6062074 2.0018764 0.08406195 -0.7873098 -2.0736394 -0.720235 -6.186528 2.3059344 6.736454 1.8575746 0.37260783 1.5353485 -1.3626035 2.3023255 0.48090038 -0.20025879 0.7290516 -3.3325477 2.5560613 -2.023023 -0.094000876 -2.1063225 3.9560344 1.0518603 1.7798948 -3.8762412 -1.3230153 0.14465725 3.4859488 1.9452033 -0.8453387 2.8765423 3.427129 7.7681003 -2.9281127 1.0956826 2.120021 1.5047197 0.078086466 0.7661976 0.780344 1.5141292 0.03889014 2.5814123 2.3824244 3.1980693 1.3605441 -3.2222946 -1.6042454 -4.152339 1.4787922 -0.29654703 1.2433535 0.5828615 4.261145 -2.195657 0.5385555 -4.518866 -1.333677 1.3558459 -0.18482675 -1.9696853 2.8598254 3.0270007 3.7975056 5.275139 1.7901301 -4.1592007 -1.1578068 1.8688381 -6.765981 4.438233 6.1622224 0.2918385 3.8055613 5.558015 -1.8484703 -3.3054454 3.5484538 5.3182344 -0.3641204 0.8863011 1.9782944 8.6661825 1.0558099 -4.371785 -0.052662164 -0.7137989 2.8657434 7.343575 -8.87773 -2.114958 5.8219557 -4.382026 1.9561368 2.0097013 0.6915918 -5.0407524 1.6516923 -2.0736117 1.8756788 4.8519793 6.4040704 8.824131 -1.5037941 -6.7874646 0.57454336 -3.1096277 -4.165919 4.059151 -0.2991279 6.1228733 3.8075378 -3.8305683 4.4703116 3.121858 5.599386 0.092757754 0.22858799 -1.9916284 0.09244114 8.346503 4.7643757 -5.9602566 -6.839324 0.35894948 0.069868624 -4.0904007 1.6821214 3.8459013 1.8511707 -0.6608742 1.3592541 2.55335 4.0509233 1.6105765 7.175321 -0.84233826 0.33615974 0.14828932 0.28281197 2.0771198 3.819346 1.7452209 0.8711201 -3.031383 -0.7516999 2.0066876 3.4022872 1.1914672 -3.0125327 -0.028304458 0.28793532 0.10653931 2.127297 -1.3621066 -0.4581296 2.2057543 -4.0343018 -0.44314235 0.7135857 -3.5624034 -1.4948068 5.5685487 -2.005226 -1.5607865 3.4584026 -2.5525126 4.2675953 -9.828445 0.6973947 -2.6856444 2.2897377 -3.3254328 2.770552 1.4301391 1.7573006 -2.4141538 -3.7777078 1.3453209 0.33757433 6.517459 0.19060767 -3.973335 -0.91816336 0.087385386 -0.82146645 2.2839222 -1.7292247 3.7854626 1.0376191 0.2758897 -0.7813681 -1.7880698 3.6843371 3.8687572 0.62442297 -0.9216195 0.2173777 1.1181782 -2.6407933 3.6655254 -4.2125177 -2.830666 -1.1387931 1.4035468 -3.7664604 0.31728968 -2.6166472 3.2828202 0.05505146 0.3819066 -2.6704643 4.3342695 -2.6603274 -1.2960788 -1.4088519 0.394869 1.1430976 3.2060874 6.7672024 -2.2960525 -3.3902078 3.588997 -0.8738854 -2.77753 -0.028171599 -1.1046584 -0.58256924 5.909205 1.155036 0.99959815 -1.2779427 4.1653666 2.3325348 5.153621 0.80050325 5.873789 -1.7641314 2.068083 -5.9435573 1.2139387 -0.5514575 2.8028982 3.5425298	1-octanoyl-sn-glycerol is a 1-acyl-sn-glycerol that has octanoyl as the 1-acyl group. It is a 1-monooctanoylglycerol and a 1-acyl-sn-glycerol. It is an enantiomer of a 3-octanoyl-sn-glycerol.
1176	-0.04407645 1.3699032 -1.2681274 -0.6401472 0.41769493 -2.3652987 -1.2581637 0.7054137 -0.7634915 1.3009108 0.44991648 -2.1689234 0.20123191 -1.7668118 -0.9039137 -2.0681076 0.18578665 -0.98058665 -2.7893515 0.8013296 -0.12890823 -0.8772862 -0.3526773 -0.73516 0.1328032 0.1614781 -0.15833052 0.72553116 -0.7408354 -1.753142 -0.22757545 -0.18510462 0.2081539 1.7090558 0.9897753 -0.09493111 -1.493387 0.3617726 0.9963583 1.2448981 -1.3277732 1.090911 -0.44084698 -0.6421862 -2.2399485 -0.08091988 -0.77736956 0.53081703 -0.74762625 0.70536053 0.38934508 -0.047251515 0.12292414 0.631177 -0.04977621 0.26674426 0.2300123 -1.1799427 -0.92547554 -1.2732193 0.39709938 -0.19762434 0.8930256 -0.1942999 -1.7237158 1.4381406 1.0947686 1.0117505 -1.142078 0.95051473 1.2930274 0.97203654 -2.4912145 -0.6854083 -0.7586178 -0.48235118 -0.24257132 -0.25689837 0.59413624 2.4311564 -0.91073453 -1.2203587 -2.226117 1.4707372 1.0923872 -0.5096355 -0.25806952 0.49348748 0.027340926 0.3528387 -1.2596635 0.39359108 -1.1311287 1.1255592 -0.74300927 -0.34755772 0.035720155 -0.85215807 -0.4814895 -0.17566875 1.351586 -0.07719749 -0.76470983 0.0021448527 0.3285006 -0.8253572 0.8799113 -0.32199672 -0.24331085 0.29564786 -0.31568864 -0.07242489 -0.78866863 0.51545876 2.0691192 -0.52808523 1.8984958 0.6691167 0.19519158 1.0197151 0.067008466 -0.4707933 -0.7908447 0.38323992 -0.6880423 -1.0016507 1.7294686 1.468476 0.4808586 0.12252784 2.0385425 -0.18601337 -0.7771225 1.4647487 0.79112184 -0.26461458 -0.54837537 0.70706713 2.003346 0.6938739 0.5735838 -1.2024654 -0.12684794 0.12030449 1.5446616 -0.699878 -0.99254704 1.8007113 -1.4544642 -0.010328785 0.82674164 0.123126894 -0.21465135 -0.3708878 0.22420657 0.2252332 1.5237496 0.27053797 0.7594427 -0.7826029 -1.4927227 -0.8331139 0.109790586 -0.8875128 0.61491 -1.2485998 2.5781844 0.94783115 -0.8539008 -0.7222693 -0.9460483 0.8763131 1.3921014 0.1545608 0.9124681 -0.8301317 0.8171089 1.2829399 -0.6357999 -1.7403601 0.2544164 -0.75370806 -1.2471818 -0.49040335 0.49765745 0.26180816 -0.8578021 -0.44420058 1.1529802 0.44387758 2.406777 0.99540186 0.35779673 -0.023633808 -1.6888479 0.8871937 1.2171525 0.7545933 0.7230121 0.029949445 -1.4020027 -1.4639914 -0.2574985 0.82059175 -0.2222633 -0.34304446 0.90477854 1.2241336 0.71950233 1.2641338 0.28616616 0.67973304 -0.28490663 -0.5782242 1.0791996 0.48452547 -0.3755263 0.082654305 0.5655324 0.26398435 0.27674904 -0.845129 -1.0977343 0.7947323 -1.312846 0.40360302 -0.9548334 -1.669751 -1.5939534 0.8127409 -0.3796608 0.5465879 -1.6724434 0.26619208 0.14851233 1.5536938 1.8897315 -0.7771332 0.4070112 -0.6316905 0.84011 1.1545241 -0.7146899 0.563055 -0.73879486 -1.6156877 0.53909844 0.48873463 0.26958492 0.1101796 1.3805107 -0.7552309 -1.1365179 1.3591894 0.37959507 2.2558405 0.65997887 -1.3607934 0.6798952 -1.0164454 0.12308586 -1.2142426 -0.2250674 -0.29924554 1.0997872 0.19664735 0.5125257 2.1000915 0.837352 0.02420411 -1.544541 0.34187028 0.9977308 0.630638 -0.022136912 -0.33042297 0.35463667 -0.039365042 -0.20107658 -0.11269786 -0.2372778 -1.2963799 0.43755698 -1.0100393 0.24934557 -1.0708764 0.4775241 0.0861143 -0.18873969 -1.5383824 1.5560019 -1.1661794 0.048364595 -0.039463088 0.3771404 -1.3179423 1.1439742 0.5466001 0.4226798 1.5589	Urea is a carbonyl group with two C-bound amine groups. It has a role as a flour treatment agent, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a fertilizer. It is a monocarboxylic acid amide and a one-carbon compound. It derives from a carbonic acid. It is a tautomer of a carbamimidic acid.
2272	-1.9225129 4.091585 -3.6853445 -1.2967476 0.6916476 -5.12999 -7.6161566 0.6578322 -7.2303143 4.973513 3.9051614 -4.853456 1.3211542 3.8114746 3.7903514 -0.77797216 2.0596035 -0.70740247 -7.7448416 3.3178465 -3.3976893 1.360564 1.0586302 -3.6136806 0.5622687 -2.3194478 -1.6931698 3.731237 -1.6084409 -5.7425766 -3.32439 0.4753349 0.80213 0.38940376 -2.7090962 3.052915 1.9358776 0.8240604 0.37028444 0.7143014 -3.5245767 2.912105 0.63869286 -0.48880717 -2.552272 -2.8391733 6.282976 -4.323329 -3.068211 1.3007916 5.821415 1.1724597 1.5972805 0.9869685 -1.1002243 -1.6864228 -4.4910736 -3.5034757 -4.782607 1.1818513 2.6502676 -0.50777864 0.19087374 0.5948851 -0.51823026 3.1820567 -1.4830866 0.30380887 -2.4145627 2.345706 0.045021385 1.7436751 -3.2175233 1.8631685 -1.1534257 -1.9351103 -2.4908514 2.4319408 4.244196 6.4071217 2.7141678 -3.9095182 -0.13676271 1.9677544 -4.3518915 -1.732162 2.9277697 -2.4532547 5.275219 0.007642448 0.538302 -5.513151 -1.8115276 1.3163395 1.4286293 1.0752548 -0.03105019 -2.108664 -5.359005 -0.12863056 -4.217563 -0.5923893 -3.4342527 -2.060394 4.561133 0.08387075 1.6698079 -3.935942 1.731261 0.5493182 -3.009391 -2.1158347 -4.8399653 -2.2021172 4.3844485 -3.0785856 4.0921474 0.97313774 -1.1933085 3.106871 -0.063930504 -2.1566753 -2.971904 -2.1882668 7.6114492 -3.0358396 0.728513 5.4779634 2.6533115 0.98268485 3.8921635 0.057322673 -4.1491356 1.4205148 0.73000425 -0.008005068 -3.7913995 -7.9910107 -1.8917383 2.4475737 -2.7518015 0.2497193 0.5124803 1.6848117 9.944649 -3.563026 -1.4747874 0.48218736 -5.220871 0.8127939 8.867812 -6.7676325 -7.38616 0.88789886 -0.39391476 -0.23339403 1.2055032 -0.8796697 0.8706434 -5.261184 -0.34845477 -1.3511019 -3.5536904 -0.3755208 5.072196 -0.7181924 8.392518 2.273225 -1.959913 -4.470566 0.0062850267 -2.2668948 5.2216954 0.3015768 4.1967936 -2.856701 5.11102 -1.117873 -7.2618685 -1.9956914 7.068151 1.1006343 -3.4783218 -1.8633289 2.825699 2.6127787 -6.7186923 2.1412594 -2.1901593 -0.9784371 6.762657 -2.6731327 0.1962999 -2.8808827 -6.1501856 -1.7095957 3.0532064 0.79893553 -0.38182238 -1.8285146 0.035745785 -10.2792225 1.0312172 2.0088804 2.3530328 0.7585768 1.72275 -2.2942863 6.894993 2.2742023 -2.3644676 8.116578 2.1739166 2.205001 3.9055953 1.5298351 -2.385113 3.2971034 -0.4476487 -4.1383257 0.9370753 -8.891007 -2.8905303 -3.4065027 -6.081195 2.1215491 6.9477015 -2.5691662 1.1699891 -2.7044663 1.9256119 7.234787 2.047365 0.038202465 -2.9481874 0.9346359 -5.077757 -0.5870761 1.3497978 -1.8075255 0.530534 -5.3870597 -1.726253 1.1614889 -2.0874336 -2.724212 3.7523272 -1.866184 -2.4530234 4.546634 -0.45576116 5.459626 3.6218767 -1.7469999 -4.041996 1.4188485 2.0715714 -3.4245832 0.5877133 -3.806653 -0.59752554 -1.975272 -5.2116313 1.7915286 -6.014412 -1.9076147 -3.7085602 2.347347 -0.6207589 4.6572886 0.30728894 -1.8657796 0.9993372 7.707665 6.985225 -5.078028 2.9964526 5.9207215 1.513901 0.1495645 -5.513602 -8.320415 -3.7720666 4.9090405 3.9607027 -2.2296977 6.800159 -1.1766 1.7253349 0.077746935 0.0048871487 0.95612186 4.5408864 -1.3740746 2.5393758 -1.7630992 1.3171419 2.2387414 0.993786 3.0120978	Azobenzene is a molecule whose structure comprises two phenyl rings linked by a N=N double bond; the parent compound of the azobenzene class of compounds.
54718173	-0.6981621 3.414694 -0.94877535 -3.2825367 -1.4227787 -2.9204574 -2.9243672 3.1483364 1.448257 0.93380994 2.116273 -4.1742682 -0.03848459 5.8574033 1.7949772 -1.5658824 2.6030226 -0.84687227 -6.3529887 2.2941227 -2.6682563 -3.699258 -1.3870506 -4.2155404 -1.5484504 -0.103435755 0.7455731 4.053938 -2.0558064 -2.7623377 0.08347645 -0.34123302 2.5643902 2.8853803 1.9656516 4.276083 0.757893 2.6548023 0.18162188 0.8951548 -1.93767 -0.06417841 -0.22555359 -3.3871517 -1.0576795 1.092564 3.1885762 -0.90411067 0.14983645 2.3669875 2.8186896 -1.5882369 1.7771786 3.6308804 1.1279271 -0.40575227 -1.4147446 -2.53037 -2.0898314 -1.1734917 -0.6332847 -2.257052 -0.24761777 1.1907897 -1.7829113 1.1308609 0.6751642 2.3380964 -0.82951033 1.0983585 1.4934384 0.35105193 -2.7158768 -2.25977 -2.1517308 -0.94555557 -3.2243357 3.0109065 4.4643774 3.546723 -0.028429687 -2.7510803 0.9852956 0.76832587 0.33050767 0.0051178113 0.19956139 0.95714015 3.5583324 -1.7985433 -2.379396 -0.87150466 0.86081886 -0.73533267 -0.17866437 1.5543791 2.0468874 0.4801413 -2.7623253 0.41783446 0.69170296 -3.5336611 -4.0261264 -1.6709176 1.1905522 -0.68660533 0.38714105 0.10687083 0.71925557 0.32362145 -0.96863675 0.23408946 -1.5776331 -2.8730729 3.077232 -2.4168305 1.239379 0.94172376 2.4136968 4.6256595 3.2736018 -0.39116746 -4.0222263 -1.3657962 2.6231694 -3.1444695 4.878348 1.6434128 -0.31241047 1.3414156 3.0562768 1.509182 -5.9299126 2.0674129 6.554711 3.0050006 0.8261848 -2.333673 6.8142314 5.586522 -2.1786146 -0.88481635 -2.5158927 2.4770706 4.8498816 -6.566931 -2.1142683 2.799594 -3.9699433 1.106223 2.9730892 -0.9720603 -7.7820315 0.26092252 -0.5169753 -0.6902858 5.0083556 1.8809143 1.9415348 -3.4617367 -2.4373202 0.76763755 -2.3474395 -1.6197461 2.8765612 -4.1862984 5.530801 1.9995056 -1.8426733 -0.061711162 0.32649758 -0.39286193 4.606453 -1.8368266 -0.13312459 -0.830055 3.3648472 2.4642503 0.052383497 0.052864492 2.2289648 -1.9755267 -3.22802 -1.4702227 1.5228994 -1.7929928 -2.490938 2.4351034 0.26172474 0.07624815 4.117824 1.8415049 0.019427434 0.33639544 -2.6486328 -1.2835162 -0.26963502 -2.5514102 -0.2816288 -1.2440886 -0.41686353 -2.8949983 0.5053947 3.456838 -1.907586 1.4097462 1.9233412 -1.439345 4.47237 3.342137 -0.5083105 4.022616 1.5378656 1.4269478 2.9539719 -0.36312145 -0.5204414 2.4987729 1.62345 -0.8252027 -0.411311 -2.8512168 -4.701133 1.5785162 -4.3734746 -1.0642842 3.7177136 -1.7248664 1.0590897 -3.909397 0.016415102 4.1633835 -0.05154696 -1.982674 0.14127758 -0.06118986 -0.5427297 -0.5153771 1.2130775 0.5109118 0.3301074 -2.898436 -2.9234273 0.24513811 1.7210963 -1.8039963 2.872531 2.0784323 -1.0175301 -0.13628048 1.827252 1.5920376 1.8260444 -0.27877617 -2.2474997 -1.2334851 2.434762 -3.7563877 1.1919079 -3.316832 -0.35323066 -3.3205583 -1.7175868 2.058936 -2.9305158 0.5585668 0.39471728 0.7284529 -0.020346541 0.85984415 1.6718122 1.2536354 2.448639 5.0619874 4.9980383 -1.7220154 1.8663805 1.2545521 0.030596972 -0.41146582 -2.9907572 -1.5708394 -1.6362302 1.8125491 2.9486997 -3.6735663 1.1982919 0.19409736 1.6621165 -0.15371944 2.681808 0.287244 3.2813594 -1.9421158 0.8515913 -3.6642935 1.2606165 1.4305637 1.4337583 2.4694254	5-pyridoxate is a pyridoxate that is the conjugate base of 5-pyridoxic acid, obtained by deprotonation of the carboxy group. It derives from a nicotinate. It is a conjugate base of a 5-pyridoxic acid.
25419	1.1486756 5.9732633 -0.30975083 1.0158411 -0.2952835 -3.9904602 1.7922876 2.462939 1.1043637 2.332015 4.431779 -1.1700323 -1.0632148 2.432407 -0.53722 0.8204793 2.7678642 0.39506721 -7.8155117 4.8299837 -5.299031 -4.3048964 -3.8613043 -0.459489 -5.1903114 1.1121646 -1.194089 3.2625575 0.028514422 -0.8094599 -2.3563323 0.9453673 4.1977444 3.8339396 3.659498 2.6832366 3.142611 1.6559132 0.024502128 -0.2820111 -3.7323148 -0.36551917 -1.6076154 -2.7148895 -4.187715 1.8580391 3.7398274 -2.9045649 -1.6059213 -2.3937957 4.1160965 -0.106067434 3.2929804 1.3504986 5.2685614 2.3712595 -1.3780466 -0.052052893 -4.0202622 -2.9291816 2.3494258 -1.8685963 4.471241 5.7676697 -0.41516587 1.2741985 0.41154048 0.7680035 2.2417467 0.9939881 0.8427118 3.995598 -5.6578245 1.9662158 1.1605716 0.875073 -1.5622654 1.3600428 1.8676559 0.5653567 1.1764435 -1.7688063 0.14023384 -0.9594651 -1.9798578 -1.6172324 4.635631 2.566304 3.4761314 0.2117004 -0.72846794 -1.9754055 1.6669091 0.36845875 -3.2136843 1.8990626 4.1677365 -0.6932639 2.3917792 0.38040143 5.8853326 3.275378 -3.8042605 -1.5386455 -1.5550277 -1.6571645 0.05549886 2.912061 2.892364 5.407882 -4.0209537 -3.2847733 -0.32408902 -1.0296445 1.3083606 0.20270187 -1.5791845 -1.388028 0.70123696 0.39429176 2.9369538 -1.4023046 -8.381194 -0.08665404 0.116910756 -1.9026647 4.6980214 2.8926091 -0.6708504 4.4497204 1.378194 0.45987692 -5.4272237 3.9989798 6.3409176 0.20244904 5.2189493 -0.36745152 4.8763366 0.7730408 1.1784903 0.27485827 0.84272474 2.5216138 4.9566917 -5.6815567 -2.0478973 6.8114038 -4.33559 1.277043 3.7778687 -0.5484052 -5.7994595 0.02840845 -0.23675303 2.8822603 5.539392 3.7165747 1.6044712 -0.7410318 0.22315755 0.76712817 -7.0203347 -0.2081197 -0.54219216 -3.173244 8.370211 1.2827042 -3.529869 -1.8567697 1.5181327 3.5477438 3.8637915 -2.7623773 0.6192479 -2.9454777 6.9020777 -0.233809 2.5409832 2.0926445 -1.3273588 -0.5779308 -1.9003168 -1.1666245 3.1923375 0.9508145 0.26040608 -0.26035747 0.957983 -3.1047368 4.076895 4.449707 2.5673409 -2.7059717 -0.95764303 3.3494427 3.3126922 -2.8876379 -3.8176923 -0.67710924 -3.0694976 -2.7398798 4.9544935 2.3568647 2.768143 1.9951162 -1.103157 0.065796025 3.4201088 3.61863 0.46156305 2.5882015 0.24401566 0.9894302 0.9636369 0.5322581 -1.751298 3.4277558 4.1428223 1.2688286 -1.4312692 -3.6341968 -0.44726077 2.1426294 -1.2754648 -3.9912658 -1.3132867 -2.2175171 0.76387584 -1.719767 1.6117446 3.449982 0.1958188 2.3594003 -1.6420647 -0.61126 2.2423172 -1.6503314 -2.255382 -0.10098668 0.9880006 -0.68549377 -0.92940605 0.23285703 2.3368607 -0.9319635 -1.1907805 -0.47735897 -0.69263625 -1.4703414 0.9952373 1.9078671 2.0289698 1.4374477 -0.5932308 0.89827394 -0.10331854 -2.729487 0.035339322 1.5507646 -0.59630615 0.5404741 0.44044232 -0.6421082 1.9428539 -2.6561894 3.0469878 -1.6495368 0.9118081 -1.7571826 0.39641804 1.8047016 3.0176349 -3.936529 5.3962784 1.2655236 -1.0991302 -2.8577397 -2.0042956 0.8415014 0.55602914 -3.534759 -5.1442614 -0.14817537 1.0195892 -2.7174795 0.628743 -2.2307217 -0.17109197 -0.5200565 1.2881128 -2.6600356 0.886519 -3.436021 1.1749339 -0.52998006 -2.1055965 5.912752 3.4524295 0.6441145	Clodronic acid is an organochlorine compound that is methylene chloride in which both hydrogens are replaced by phosphonic acid groups. It inhibits bone resorption and soft tissue calcification, and is used (often as the disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent and an antineoplastic agent. It is an organochlorine compound, a one-carbon compound and a 1,1-bis(phosphonic acid). It is a conjugate acid of a clondronate(2-).
49866874	0.2964439 7.172382 -3.601015 -5.513704 3.2036119 -7.3046 -10.691545 4.9727273 -8.574653 4.1210594 8.752249 -10.357367 -0.045975 8.63475 2.8591857 -2.1052697 2.2279623 -0.18792352 -10.367431 7.8500433 -9.1496315 -3.4590526 -2.879233 -7.510121 0.20730455 0.77354646 -1.7790408 9.792797 -3.4938576 -6.022804 0.815076 0.6351165 3.9376009 4.6224194 2.5339892 4.1170077 0.56939256 2.3375404 -0.38207534 1.0035348 -5.5755777 3.538384 4.577107 -2.152679 -1.8993547 -3.156748 10.279537 -5.174596 -2.9154587 5.5213246 8.336715 1.6499566 2.3423133 0.6888609 -2.889614 0.51862395 -1.452898 -2.8960009 -5.352744 -0.96952516 -1.3854966 -3.291947 1.2567909 4.301881 -1.2229586 5.46334 -0.061975956 1.3633766 -2.3912935 2.8655982 -0.5144421 2.8643131 -2.117262 1.2887894 -2.8447657 -1.8851521 -4.893103 11.403895 6.9779673 9.066958 -1.9156352 -5.2220697 2.214482 2.59718 1.210947 -5.3170214 4.059467 -3.0623083 13.101504 -3.9827437 -1.3998268 -11.06296 -3.966291 2.3891895 0.5802829 2.5560167 -2.0646498 -2.0372024 -7.706583 1.7241547 -0.5950883 -4.8939095 -7.634441 -3.3931794 8.495168 1.1856449 -2.9759464 -5.071567 -1.4645685 4.03977 -7.2461743 -4.642062 -3.1148784 -1.2545928 10.295965 -7.742225 4.674085 1.5570349 3.5554981 8.634163 0.4762823 -0.70243615 -7.257371 -1.7517457 10.031363 -7.59848 7.213656 9.278561 -2.8967223 1.617808 7.797508 3.332844 -9.555416 4.658969 8.096956 2.0290797 -3.7655501 -5.622116 2.7643034 3.6871111 -2.002846 -1.6512136 2.281427 5.840398 11.642333 -6.6196904 -2.2823112 6.0173955 -9.931486 1.4515152 10.071944 -5.983209 -10.702453 3.603212 -2.334956 -0.8418545 4.7375937 1.6927788 0.6614641 -9.965111 -1.8043376 -2.373252 -7.036169 -4.5718265 5.2860565 -5.4152665 14.367433 4.3096776 -0.95032513 -5.567506 -3.1141105 -0.706027 7.699575 -1.2625089 1.7999575 -3.8605292 6.331793 0.25246724 -8.710031 -0.69675547 8.377325 0.074821964 -6.759067 -1.6341131 6.4856987 3.0438972 -4.5308933 0.43339157 0.34483838 1.1958851 10.904605 -1.0300993 0.88630164 -4.8748403 -7.478837 -1.2887487 3.905241 1.4659281 -0.3706745 -1.0894724 2.1248498 -11.154468 3.04403 3.305953 4.507097 3.765298 -0.061242193 -0.85985535 6.874659 4.5220566 -1.4395382 7.0536623 0.7586511 3.3817167 4.7418914 5.8325686 -3.1654892 3.2927265 -3.0975225 -3.5979815 4.523763 -11.1941185 -8.573566 -6.174228 -8.295954 1.2866061 6.480244 -5.2156343 -0.64438236 0.20314404 -0.5086042 10.101252 3.502016 -3.6902943 -2.8479352 2.0870705 -1.5218267 2.4027781 1.6125338 -2.362202 -0.1391376 -8.92589 -5.0408735 0.85892826 -2.3399208 -3.6588216 4.774005 -0.10034973 -6.9990573 2.7713346 2.410561 7.8204575 7.26209 1.9077473 -6.65705 4.0516505 7.818294 -6.5499496 0.7458095 -7.2831745 -3.1970472 -1.7908934 -6.5749846 5.132515 -7.856086 -2.3039677 -2.105518 2.059557 5.12134 7.031436 -0.012737933 -2.8095665 -1.8002859 7.696574 15.392699 -7.6694765 2.4928358 3.6355128 0.18041019 -2.1177924 -10.875797 -12.30618 -4.0197086 9.565318 4.45701 -5.6383014 1.6949288 -1.0916114 8.093975 -0.3609646 2.7291598 -1.0197963 9.517819 -4.5979414 2.3857448 -9.223569 1.3900982 1.0839857 -0.38071278 6.409722	(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopropylmethanediamine) is a substituted diphenylfuran in which two amino(cyclopropylamino)methyl substituents are located at the two para-positions on the phenyl rings. It is a substituted diphenylfuran and an aminal. It derives from a hydride of a 2,5-diphenylfuran.
5281698	-3.1357162 2.2358015 -2.7764263 -2.3652241 0.70372033 -8.397213 -4.6189 2.4354048 0.2127318 0.67182744 8.250537 -8.858104 0.23872577 13.504357 7.9107103 0.35551956 6.5774884 -0.0050604194 -13.633081 5.770383 -3.7522244 -6.870704 0.9449767 -5.60054 2.2491267 -1.7632301 -0.8457334 9.417896 -2.918546 -1.7347751 -0.19968265 -1.0731517 5.0596776 4.0267124 1.5579182 4.6136284 0.4267026 1.6819012 1.5334711 -2.4789424 -0.4048153 1.96639 -1.2799182 -7.7323494 2.7654853 -2.9359498 8.861048 -4.8873415 3.164447 8.251118 6.131799 0.37981105 3.0587678 5.086018 -2.166376 2.8415885 -7.1670756 -4.721633 -3.7908769 -2.4193416 -3.3442183 -3.0265749 -1.973967 1.7815087 -0.55358946 -1.4065619 1.47693 2.4013824 -1.4990687 5.863707 3.7759614 -2.778666 -0.4461984 1.6281422 -2.8932922 -5.2778525 -6.937288 12.081343 8.906479 8.007261 0.05696024 -5.7849216 -0.19554663 -0.7848982 0.91258013 -1.0369335 -1.0364935 -3.4275045 11.231618 -4.109126 -1.7854201 -7.6430235 -0.0021462142 -0.20500617 2.6807127 1.8466713 2.2134929 0.22623096 -5.0195932 0.20585695 0.10350751 -8.238594 -8.5718155 -3.0346336 6.3158355 2.5262802 -0.30632073 -4.4629035 3.1757154 -2.4828753 -5.873946 -1.7150047 -3.6204429 -0.17349836 8.285886 -4.8301444 1.1045855 -2.6218033 3.2574 7.8640695 4.5351377 0.9145531 -6.229572 -2.9863017 8.748608 -6.801474 4.9768014 5.5585456 -6.2267313 2.5672195 3.1360626 2.0005674 -8.918443 1.0949043 11.270091 6.006277 -2.3047945 -4.401958 4.0830145 8.592924 -3.467376 -2.6569269 -2.8761048 6.365956 11.455764 -6.904594 -1.2897145 0.9948622 -6.7906446 0.02475959 9.208786 -3.3736107 -15.594629 3.6026304 -4.8950806 3.7869146 6.943623 1.5162789 -0.24354894 -8.555226 -3.5270886 1.0464131 -1.5996908 -4.2954683 10.478257 -3.8574104 12.844332 5.6983476 -2.3704236 -5.3951597 0.7933945 3.3229058 7.0345254 -2.6999333 1.4923925 -1.062944 4.7063704 0.3581717 -4.7008166 3.336089 4.763505 -2.761983 -9.277036 -3.6858218 3.9644175 -2.7478971 -6.174334 3.9449246 -0.07650838 1.7801262 5.30382 -1.1565325 1.1928959 0.45678726 -7.5675025 -0.46722937 4.1389804 -2.9148717 -2.2810352 -2.5882297 1.4916395 -9.419359 2.9279785 3.3584757 -0.6660039 -0.9179952 -1.2201588 -1.8304272 5.5880704 1.9989854 -2.925447 6.5211143 -0.06651804 -0.3529729 3.8226438 1.2039837 -1.6504143 5.579505 -1.5207597 -4.574146 1.7609062 -8.82925 -5.330237 -1.3247678 -6.452227 -2.1315227 8.69474 -2.9667757 2.2343278 -5.7393866 4.9647183 9.070396 2.440976 -1.5512692 -4.8394513 -0.47841144 -2.8928826 0.66259885 -0.6970408 -3.7656596 0.6170865 -6.3751774 -5.277811 -0.25977618 3.1836672 -1.5353702 3.874494 -0.96992505 -2.3697443 2.380829 0.3755343 6.1587358 4.111214 0.7010913 -4.247351 -1.4310579 2.8124084 -7.855641 1.8854996 -5.9942846 -0.8540176 -5.9064817 -5.6923666 5.128384 -7.5214257 -0.10195917 -0.5459116 1.2168274 1.0757647 5.7052383 5.5713286 -3.2577236 -0.7974071 11.571794 10.14499 -1.4453254 5.750391 5.260194 3.4299831 -1.269115 -10.383721 -7.425385 -6.732251 7.0949306 6.3671985 -6.5861483 4.0889764 0.08447783 7.903785 2.33848 0.87653667 0.5885036 8.455855 -2.3032506 2.1042747 -5.1233115 2.6664736 -2.527652 3.0776856 4.0589952	Sexangularetin is a 7-hydroxyflavonol that is kaempferol substituted by a methoxy group at position 8. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a 7-hydroxyflavonol and a monomethoxyflavone. It derives from a kaempferol.
74427955	0.13078433 2.3451335 -1.4452225 0.0794646 -3.0675323 -3.71635 -1.7826523 0.97194684 -0.15603644 2.3215723 2.347258 -1.7412434 0.2392109 1.1023846 0.5128919 -1.716949 -0.07352492 -0.32556504 -4.26617 1.8292876 -4.251001 -4.59378 -2.735343 -0.90877616 -1.7521293 0.7916596 -0.12955339 2.42887 1.07869 -3.4643245 -1.4419353 -3.6345828 1.9869087 3.067056 2.2754967 1.0561156 0.83883226 1.3845946 0.7924129 1.9077692 -2.1516013 -0.28278017 2.7393298 -1.9068798 -0.8123053 -1.12332 1.3704494 -1.7418616 -1.9604194 1.2619774 4.6910396 -0.027116254 3.1586707 1.7096603 1.8357929 2.0758574 -0.13021329 -1.8019041 -1.2324659 -0.1123095 1.6450638 -0.65463054 -0.7343985 1.307136 -1.6610075 1.7510809 2.6686795 1.880693 0.9978345 -0.6489228 0.6018621 2.821569 -1.8810489 -0.933039 -0.77462363 -1.2819333 -0.6412906 2.188863 0.4168678 2.9937367 -1.0388201 -2.2010288 0.94715744 1.186622 1.4550579 -3.3349876 0.118590385 0.81555223 2.48722 -0.07202816 0.33770847 -0.4960922 -0.47754076 0.49273062 -2.320694 1.843541 0.32302225 -0.41868734 -2.8202937 -1.2729014 0.7315898 -1.6223058 -3.1245635 -1.7382451 1.2507423 -0.314445 0.44176966 -1.4960333 -1.33727 1.2005893 -1.4058094 -1.9632232 -0.8924477 0.11482925 2.173435 0.26511475 0.56326425 -0.48683834 2.3054647 1.0515852 1.4582323 -1.892819 -2.983661 -1.5215721 1.4479575 -3.44431 3.9062803 3.0593696 -0.55993026 1.2137085 3.7031937 0.4143624 -3.5983274 2.1062112 4.10541 1.9233965 1.411111 -0.055970646 2.1395905 0.6975777 1.1300825 -0.08859653 0.4059738 2.8079996 4.0357814 -2.2139802 -1.157833 1.8172747 -0.33668837 -0.9157038 1.1565808 -1.6613007 -3.9748137 0.17110923 0.065660894 -0.3035457 4.158983 0.37458736 -0.5164192 -0.891846 -1.9433113 0.77263784 -1.4152501 -1.9850872 1.0269289 -3.7948012 5.5669656 1.9176906 -4.403815 -0.20624626 -0.8080353 1.8004708 1.8069255 -0.21645732 1.2772802 -1.9752218 1.4232444 0.23802774 -0.1188837 -0.7057522 2.1902921 1.3965737 -3.2028565 -0.66625154 0.8297531 -0.0074112713 -3.8210354 2.2689295 1.1262203 0.94794554 2.8935492 2.4491327 0.69113547 0.11073438 -1.6202524 0.10536116 3.4072251 0.44058028 0.0121307075 0.39499265 -1.5656664 -2.7816389 0.97459364 3.2666855 0.42010587 0.4672996 1.2648528 -1.9039346 1.2215683 1.2506272 -0.7185958 1.135499 1.193469 -1.2055163 2.3952549 0.041068375 -2.7789912 -0.40302566 -0.21844551 0.1698143 1.9695476 -2.933894 -1.9085861 0.4993294 -3.0305676 -1.6342977 -0.07704074 -1.652018 -0.3821264 0.37817723 1.9149253 3.4781654 1.4770814 -0.66195786 0.89820015 -0.4584117 2.0875192 -0.33182168 -1.0762297 -1.1542436 -0.4250157 -2.41732 -3.2408378 0.99117464 -0.52690274 -2.6725223 1.0772711 0.5454314 -4.7516866 -2.8282058 2.6583622 2.3453624 0.25738138 2.2798624 -0.12852377 0.7845162 2.588517 -1.5453478 0.2320567 -1.119417 -0.524353 -0.55741745 -0.5589073 0.57065773 -2.2342649 -0.9974297 0.76988983 -1.3984369 2.2142105 0.3267334 0.09574294 -0.025971934 0.50980854 2.2175221 4.3811903 -1.3831185 1.8646364 1.1296194 -1.1380975 -1.0001786 -3.316936 -1.3685849 -1.5900701 2.5802453 3.551377 -0.8116953 -2.2898517 0.9066859 1.2929205 0.7965467 2.3047783 0.54627997 3.4243276 -2.3517752 0.819896 -2.4353395 1.5901594 -0.5987307 0.42058977 1.6032726	5-chloromuconolactone(1-) is a monocarboxylic acid anion that is the conjugate base of 5-chloromuconolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 5-chloromuconolactone.
101660961	-1.1127584 8.168756 2.0637658 -1.8753891 0.87828505 -16.105335 -3.181704 0.34083182 6.7255664 4.4919333 0.5044979 -4.565021 -6.514287 8.644658 4.8273273 -1.4974349 5.20233 -5.1656423 -19.555992 9.690351 -5.4062157 -10.119092 -8.231988 -6.0390244 -8.096683 1.0778958 0.2094574 7.3361197 1.0343748 -4.863219 1.4571977 -1.1988271 3.4662037 6.3660965 12.768679 1.0270802 -1.1628604 7.253039 0.11725412 -0.47409478 -10.904731 3.6855998 1.1788685 0.3096934 -3.446976 -2.4706163 3.1171324 2.5504055 -2.2330515 15.892151 7.795455 -2.8917656 7.40257 0.41284603 8.759924 0.041830588 -3.5397222 4.497925 -4.6706843 -0.4412767 1.9674132 -6.3012676 -0.42028528 6.018842 -3.6397195 0.1283661 1.1771396 2.6657553 -0.8632647 -5.638566 -0.91239524 5.022322 -6.49574 4.2805967 0.4831821 -4.874901 -12.683158 11.67368 0.15309177 3.533195 -5.3616695 -6.4776573 -1.2423513 1.0649372 1.3829849 -2.2986329 7.9002147 -0.1999834 8.774217 -4.272266 -0.81821805 -4.151278 -0.3418598 1.3492348 -1.2900158 -3.4294639 4.8734846 1.5537697 -2.7917738 -3.2765925 5.6716537 -1.9686787 -10.729746 -2.11267 9.374753 4.5050426 0.3385437 -1.3837515 1.797447 3.677822 -5.493022 2.1393614 1.5758145 -2.974399 14.066972 -8.635221 -1.7635787 4.0697293 8.089762 6.513988 7.3568277 2.181939 -11.167264 -3.4455032 7.416313 -17.82697 11.451532 8.252931 -8.8879175 5.1990495 1.5502132 2.7925148 -10.332654 10.769222 17.013283 5.1862693 3.7029817 -4.659679 9.471857 10.632165 -6.0772552 1.4646313 2.8985777 3.6195986 18.887728 -7.513752 -5.8147883 11.672322 -11.43012 3.3538654 11.091254 -0.10536784 -9.681303 2.8242571 -1.3040857 5.797908 13.929302 7.223608 14.053118 -6.7382627 -13.860048 -0.0017082831 -6.6748023 -1.8061827 5.1995664 -2.0258462 24.915888 5.799906 -7.210065 -1.7306142 5.95044 6.438525 8.019614 -2.4628322 -0.47523573 -1.1604486 9.852007 7.022861 -5.821796 -1.0832944 -4.63118 1.3525081 -9.817031 -0.5916324 3.1125486 -1.8296871 1.9712464 -5.77719 0.86368805 -1.3016149 7.472996 2.3669324 1.216063 3.3810802 -1.5141295 5.1077065 2.1429408 1.4092644 1.4755604 1.09139 0.63860613 -3.9990058 4.594814 11.1403055 4.7748923 -0.5533936 -1.3900924 -0.6240903 1.8566291 7.2723093 1.3898413 0.42708272 -5.327183 -3.015514 -2.5954025 6.467407 -2.2959282 1.4417135 2.8183463 -6.752842 0.11666743 -6.179641 -2.7064734 5.8364677 -5.316195 -6.8027124 -4.0600224 1.3196772 3.4185042 0.38908467 1.7060089 4.763472 3.8322067 1.6901903 -3.058495 0.697338 7.0807924 0.4356452 -8.821923 -4.103266 -3.2230735 -4.5869794 -2.346317 -0.3592962 6.6839504 0.36102358 2.109578 -5.1551676 -3.456653 -1.0935014 2.425114 4.7514696 -3.316914 2.9570808 3.574558 6.6995215 2.0020578 -13.420277 -4.8114324 0.66629434 -6.7053947 -4.3924046 -0.5974826 0.34764266 -1.0742761 -4.9917626 3.577203 3.1663215 6.0442286 1.8235531 0.93434083 0.1850078 0.9155879 3.217339 15.65973 8.840899 1.1054782 -3.044976 4.1467056 4.6060257 -1.4088002 -6.609575 -1.3045248 2.8812258 7.9388914 -7.434384 -2.7208376 -4.4289513 9.799653 2.4446874 2.6758473 -3.1184235 15.373227 -1.0507185 4.7422667 -11.479191 -0.4811386 -3.4591649 5.103417 4.616692	Beta-D-Gal-(1->4)-beta-D-Xyl-OBn is a glycosylxylose derivative that is beta-D-Gal-(1->4)-beta-D-Xyl in which the anomeric hydroxy hydrogen has been replaced by a benzyl group. It is a glycosylxylose derivative and a glycoside.
25096873	3.2113023 7.457913 -5.42363 -4.8701577 1.8285586 -1.7087059 -10.699459 3.0979054 -6.0923653 2.2753153 6.7578926 -7.1336174 -4.611774 6.824623 -0.10548863 0.716564 8.305583 -0.014864571 -9.647686 7.4306765 -7.767085 -1.7973983 -7.6567183 -8.108602 -1.4633408 1.855136 0.3611737 12.694799 -0.9936976 -7.167568 1.8588756 0.24107748 1.2955029 9.530401 5.2830224 1.8177227 1.0311357 6.263797 -1.5036638 -2.8882365 -7.3764954 -1.8496567 7.041904 -1.7533711 -2.8856695 -0.7390876 6.453001 -8.527759 -0.8957924 2.7461202 5.091807 -1.1304346 6.425601 -0.7588924 -0.75910294 4.570925 -2.1612926 0.8673812 -6.872391 -2.3899398 4.495934 -0.94056964 1.8244456 9.3109045 -3.581547 2.9056053 0.15209976 0.8179329 0.017043218 1.9493068 -1.729001 3.091055 -3.6482086 -1.6923414 -0.37608197 -3.6170435 2.0595613 9.723495 10.888359 8.304345 -4.656802 -5.818602 -1.2817298 5.6468377 4.559255 -7.455758 3.9410918 0.2069232 13.954609 -4.957491 0.18596207 -2.807479 -3.4399805 2.7540267 -5.432132 6.7211175 -7.645006 -0.19957699 -3.9764671 2.9301047 1.4698553 -6.9362884 -9.177033 -1.1335356 3.506784 3.5647974 -3.3462667 -4.415281 -3.8563335 7.575319 -5.3189764 -2.5600114 -2.3835053 -2.2656388 9.313901 -7.228124 0.6401981 5.554363 1.0402187 6.742494 0.9394488 -2.5012882 -5.022215 1.5894718 6.788626 -9.294781 10.946563 6.8176265 0.42404586 7.0542912 6.7287717 -2.1440058 -16.269354 11.945376 9.06902 2.1207583 3.4145577 -0.41070253 5.5034423 3.963431 -3.2264285 -0.7609402 2.1841784 2.9151404 4.3911057 -5.3077283 -5.6355214 10.433433 -7.6038036 1.0550766 3.4644468 -3.009715 -4.3921375 1.3842822 -0.16027851 -3.5373168 6.1132274 1.0195926 3.9440725 -5.0943685 -6.403333 -3.1465652 -14.581373 -3.5771759 -2.5193768 -8.479936 15.270829 7.0173817 -3.9470541 -1.8853749 -3.6745245 -1.131872 8.430337 -1.452492 2.1736324 -4.2618227 0.9521576 3.5920038 -9.235057 0.284818 5.9406753 3.5332603 -4.1794915 0.6881265 6.154429 0.2578524 -2.227579 4.058732 -2.0269952 3.16592 11.080919 0.6879805 3.779568 -2.0052795 -4.6563544 -1.2823449 0.8596134 -2.1912792 0.8977319 3.400052 6.66371 -6.9970737 2.9148352 2.151495 3.2946794 3.994979 2.1106536 -0.42723903 0.69023013 5.1837955 -1.4259132 3.8409822 3.851807 0.5165851 7.7319655 0.93471146 -0.9377121 -5.5460625 -6.7237635 1.9726808 8.101577 -8.830836 -6.532978 -4.7353125 -3.800246 -3.6670551 1.1352725 -6.81641 -0.09827402 1.8180522 -0.47444412 0.9462161 2.7969828 -0.24232146 0.6372874 5.0182385 -0.45538768 1.7750568 -0.35268027 -0.36868018 -0.80152225 -8.233387 -5.597555 1.9683493 -7.454559 -2.052606 4.5071263 4.2462854 -7.391303 0.19903421 7.9096975 4.623009 7.081262 1.4691756 -6.3747883 2.398714 7.9079905 -6.0453196 0.82721615 -7.7476707 -1.7607194 0.08544837 -4.9968085 3.567235 -6.4939613 -2.207648 -3.013692 -1.1978796 5.910384 6.0099044 -1.8873354 -3.9556103 -0.123196274 6.4927907 13.153548 -9.108528 -5.152692 -0.37147525 -6.5295596 -4.5227313 -13.408217 -6.1476803 -3.8175256 3.649504 1.224562 -3.669617 1.6066681 -2.9857197 4.0184546 -1.4583856 1.4954894 -2.448984 10.65016 -5.632711 3.057139 -9.652113 2.7971776 2.6754239 0.34019643 4.9740887	Cariprazine hydrochloride is a hydrochloride obtained by combining cariprazine with one molar equivalent of hydrochloric acid. Used for treatment of schizophrenia and bipolar disorder. It has a role as a second generation antipsychotic, a dopamine agonist and a serotonergic antagonist. It contains a cariprazine(1+).
7148	-0.2539312 2.7016213 -0.6224312 -2.038286 0.07376577 -3.4833944 -2.8793178 2.0235395 -3.7064235 2.0320976 2.6996117 -2.4174018 0.42250437 0.88891137 1.101765 -1.6549547 1.3088298 0.61562395 -3.069547 1.6586936 -1.9184186 -0.79505104 0.26956558 -2.9785268 0.7879912 -0.6836563 -0.46310624 3.146671 -0.6371175 -3.447742 -1.275644 -2.3000228 0.18892038 1.2749763 -0.36794585 2.608932 1.8634139 1.6900201 -0.0054728687 1.5095037 -2.0019636 1.659221 1.318473 -1.897817 -2.2151787 -0.8911334 2.7006145 -1.0036554 -1.1440563 1.7670724 3.7532365 0.52131027 1.2685499 1.4922403 -1.3210713 -1.3215613 -1.075127 -3.4349203 -2.2894154 0.097762644 0.53316665 -1.0924317 0.402555 1.5448803 -0.43743306 1.8620985 -0.65255016 -0.5898632 -0.23498413 1.569541 -0.5410849 1.4698136 -1.6544886 0.9416538 -0.6350037 -0.7029021 -1.7800088 1.9038332 1.3059651 2.7444594 0.9496329 -1.3557098 0.43203264 0.9201674 -0.97376275 -1.3584192 1.3335185 -1.6193002 3.2058022 0.21023989 -0.19610822 -1.8303462 0.06858955 1.5112448 0.30723816 1.0545902 -0.096176594 -0.27514192 -2.9270997 -1.116377 -1.7187556 -0.93738073 -1.7900302 -1.359918 0.2261024 0.4031645 0.15476504 -2.5318263 0.33465526 1.3253073 -0.16662975 -2.7108245 -3.4851413 -1.0135677 2.361824 -1.1741105 2.6974072 2.0245695 -0.26208454 2.3175032 0.33413303 -0.7138799 -1.4727242 -0.3449709 3.337137 -2.867132 1.9076394 3.018272 1.4488686 0.8361743 3.683712 0.3722925 -4.173943 2.1688757 1.6640551 1.429571 -1.722825 -2.0392015 0.8829279 2.135555 -1.2995914 0.26684272 -0.9018584 1.3553053 4.590036 -3.5957162 -0.3835256 0.7724287 -2.2286086 1.6317443 3.5902436 -2.6416178 -5.302942 0.9110615 -0.26517078 -0.43022496 1.4652201 -0.1458025 1.6345947 -3.7537265 -1.5727468 -0.6714788 -1.4447362 -1.9569244 1.7302703 -1.1447545 4.8013277 2.0516875 -3.2108715 -1.2752597 0.19636625 -0.122247726 2.956601 1.1931595 1.2046162 -1.7386308 2.651563 0.9512017 -3.3622355 -1.7533933 4.3840394 0.24391253 -2.8875074 0.1435157 1.973002 0.89451766 -4.057982 1.9291687 -1.5218558 0.5806099 3.0518954 -0.6643673 -0.25318843 -1.4650193 -2.5272343 -1.5245229 3.043429 1.1359895 -0.52939105 0.11360234 -1.0759361 -4.56778 0.26632768 1.9843781 0.2230757 0.26799536 1.6955292 -0.62014556 2.776043 2.2094994 -0.68588656 2.8578987 1.3584259 -0.1856699 2.5383813 0.25896287 -2.2943501 0.14237294 0.28867054 -1.6044328 1.1566278 -1.574771 -3.3476346 -1.0965923 -4.512428 1.5999278 2.011633 0.19834617 -0.1774238 -0.94800025 1.8928878 3.8799758 0.10769311 -1.2150979 -0.53965366 0.5730928 -0.7987886 -0.56087154 -0.21856917 -1.1233191 -0.24994496 -0.87595505 -1.2835267 0.6910251 -1.1383942 -2.1138132 1.7813526 0.24491024 -3.0010648 1.4140202 1.7202823 3.2265556 1.3530986 -1.4909575 -1.884854 0.00060059875 1.6294051 -0.8412645 0.27318117 -3.1392405 -0.62351406 -1.3646914 -2.6268528 0.3707031 -1.8225931 -0.52111584 -1.1430802 0.42893967 0.8960309 1.5787368 0.7628743 -1.6115444 1.4408644 3.6467793 3.8480723 -1.9395616 0.5119714 1.8480163 -0.1320879 -0.15776369 -3.2685804 -2.329616 -1.7141247 2.7723322 1.3056012 -0.52624613 3.0305347 -0.7377521 1.50797 -0.65599865 2.0401714 1.2143414 2.4295127 -1.4014947 0.8831074 -2.6438236 1.0450033 0.056362383 0.25968772 3.4127471	Propiophenone is an aromatic ketone in which the two substituents on the carbonyl C atom are phenyl and ethyl. It has a role as a fragrance.
11276107	2.0637364 1.7137498 -1.1961061 -1.8393972 -4.0245852 -2.5122905 -2.4176226 -2.7861052 1.706301 3.5685306 3.1621408 -3.4948075 -2.2915106 6.822949 0.8399704 1.2524624 6.495609 -1.9509168 -6.34039 2.689133 -3.5108595 -6.3910613 -5.3783736 0.6676841 -5.4811654 1.0969076 -0.8078804 9.1896925 0.33072972 -3.8641982 2.5967965 -0.16139266 -3.0821576 3.6850257 8.897998 -1.0242668 -1.5731044 3.1908112 -4.165053 -0.4750036 -3.6767888 2.0219774 6.3241568 -2.9870296 -1.072292 -3.147706 0.96821976 -0.20606788 -0.46506643 3.7483633 4.339263 -3.521744 1.9106176 -0.9888653 1.7051548 5.483265 -0.88376874 5.480732 -1.0071725 -0.18727192 3.7496204 -5.438285 -0.82144123 10.305604 -2.2607703 -2.0810373 2.5884228 3.1247485 1.4495399 -2.3829234 -5.048808 2.3665433 -5.975198 -1.7320352 2.7484534 -2.2106485 -1.1585706 7.225684 2.1786716 4.6182737 -2.6475804 0.6351656 -0.033472635 5.7389517 0.99129665 -5.0634184 3.814877 -3.0124276 9.021708 -3.1599526 1.7257677 -1.0810807 -3.0141733 0.49375877 -2.8293927 4.7817616 -1.490223 3.3746712 -2.2022288 -1.3337733 2.4929476 -6.575068 -4.6355634 1.0360703 5.0499387 2.5833344 -3.573038 -4.733513 -4.169016 5.3487844 -3.519185 1.1060554 1.2408693 -1.2767444 6.501938 -3.616316 0.7447019 0.2669694 3.219812 4.38494 0.31662637 2.8487396 -2.2719018 0.5255966 4.7486606 -8.062301 6.9521537 2.257606 -2.0527864 4.7179885 2.13309 0.79410464 -8.017988 2.3990288 6.5129356 2.0924232 2.6597764 2.647962 6.4813085 3.60288 -3.8764675 -0.48356828 -2.0073745 0.73428446 -0.9966092 -3.960059 -4.1027684 3.1429982 -3.017468 -1.2021383 -4.0941505 -0.34824294 -5.7100635 3.4697711 3.185351 -1.6015879 2.9763365 2.51018 3.8888369 -3.3956938 -3.1796591 0.49962643 -2.8532634 -2.6087835 -6.523821 -0.2281688 7.453428 2.1668918 -3.4661608 -1.7697256 0.4000537 5.0193377 -0.08091608 1.1909564 -4.1985655 -2.729584 -0.5696565 5.233862 -2.5213437 -0.1636638 -3.339296 2.8267906 -4.34533 0.07134402 2.5059872 -1.3660443 -2.165649 2.3853302 1.6449547 1.6945841 4.046816 3.605629 2.1457815 -3.9232316 4.127195 -0.71234053 4.642447 -0.20971563 2.063664 3.394487 2.344979 2.5619924 2.7095828 5.786657 2.960269 2.296601 3.4555972 -0.28352165 0.99965453 3.0666537 1.4343088 -3.301605 -3.4047532 -4.5140486 0.3618661 2.0333304 1.4523629 -0.9435088 0.1419904 1.9141204 2.0372262 -4.0437484 -1.2427137 0.28068414 -0.54895234 -4.7501044 -2.9277537 1.0204853 0.14628488 4.3731384 0.8087089 -0.478577 2.1317372 -1.0827293 1.9073244 1.516718 1.1150049 0.18359005 -1.901187 -5.1702256 -3.809685 0.9843888 -2.090882 1.789243 -2.5241191 -1.5398513 -2.1539836 2.6708553 -1.8081683 -4.8480015 1.8250295 -0.35722828 -1.4999369 3.003199 0.704373 4.328382 1.9694637 -1.5666006 1.4088659 2.7128725 -5.0361023 1.6672326 -3.165991 -0.36328143 -2.1889462 -1.6379555 1.1873031 -1.2734474 2.7577329 -1.1405375 -0.2084888 -3.0669649 -3.2210822 3.5462666 4.067541 -1.2606528 -0.88523805 0.22133502 -2.724703 -3.7787852 -6.795871 -2.0019097 -1.5452079 2.3715148 -0.06978102 -4.102723 -7.4068274 -0.787482 5.633127 2.5292823 1.546989 -2.2681923 8.458085 -0.5285615 -3.9813619 -9.057307 -0.30205345 -2.0949893 0.8232635 4.249168	(-)-cubebol is a tertiary alcohol resulting from the formal addition of water to the double bond of alpha-cubebene. It is a sesquiterpenoid, a tertiary alcohol and a carbotricyclic compound.
91826558	2.7417116 3.5548742 -1.8111169 1.9513692 -3.2369556 0.2436431 1.9851516 -1.1987448 0.47016978 2.818349 4.720746 -3.7145786 -0.97167325 1.2747788 -1.2616334 -4.7632837 -1.0701847 -1.394516 -2.4149516 2.0213614 -3.4208155 2.5598657 -2.667338 3.2803261 -2.1039078 0.7409485 -1.2241181 -1.9342215 -0.23922879 -1.4448304 -1.856865 -2.1041408 1.076916 1.8203743 2.0872514 -0.39300656 0.10223808 1.8962584 1.0838871 6.9391136 -2.573574 -3.9311004 -4.168816 0.30093312 1.4562056 3.2007704 4.4345303 -5.9279146 -5.672108 -4.5319023 5.13569 0.46438354 3.760183 3.9758987 4.6333528 3.9322724 0.043399088 1.1305833 -4.1504693 -0.3203355 7.122598 -1.8245597 -0.34775844 -0.8078356 -1.0483049 1.4823556 2.1392045 6.0789676 -2.9758961 0.16271842 1.9136486 -3.2521524 -5.384424 -2.1521802 1.50611 -2.9671028 1.4373024 -2.3544323 6.306036 2.5309126 -0.3351356 -4.701905 -5.26804 2.5496027 -2.5487363 -4.75847 1.666981 5.5781584 1.8208146 3.4952323 -0.7899283 -2.087086 -3.5059407 -0.1318091 -5.497474 4.324077 6.0514164 -1.2337419 0.9711526 0.3586458 5.132998 -2.7794776 -5.2032228 0.9192746 -1.5143771 -2.9805403 1.0473719 4.1637254 2.519789 -0.8446963 -3.6076145 3.0857449 5.502026 0.35557136 3.4100912 2.8698504 -1.94138 -6.7228656 -0.737393 -1.0959525 4.465288 -3.5997295 -4.5125847 -0.9583959 -2.3037646 0.928814 2.2591217 0.34854525 -0.6557311 1.5954523 -0.90660304 1.4203887 -0.44965193 -2.150531 1.572109 -1.3341755 7.501014 -0.30617195 1.7053034 -1.3790736 -0.7962825 -0.90062356 0.5968412 0.2701789 2.6926143 1.78347 -1.9484385 3.3919773 2.6163568 -1.2709575 1.1321045 -1.8931513 -4.4843593 -1.4634974 -0.1881092 1.9932523 4.719411 -0.19797176 -2.543433 4.5472026 1.2815422 0.30064967 -4.6607056 2.1517935 2.9595933 -4.567593 4.3847575 1.4354959 -2.7276921 -0.3689279 1.27054 -1.5192462 1.4887718 -0.07751667 1.7627738 0.11969264 3.545636 3.1646965 3.039035 -1.2215756 -0.62390196 1.2707343 -0.33228466 -4.157437 -1.717628 -0.27574626 -3.5101528 2.5785928 7.59447 -0.90245557 2.8408055 4.870678 0.7954616 2.7989454 -4.292773 2.346067 4.91432 -1.5217137 1.0802184 1.138268 -2.3141904 -3.3732405 3.0213616 6.152498 -0.14982533 0.05953236 2.6441026 1.4734937 4.166273 5.7271957 -2.9360776 3.9952595 0.71474373 1.4196047 2.565396 -1.6550467 -2.080914 1.6543586 1.2050734 1.006384 0.4242644 -8.654457 0.6484088 4.7273173 -2.0111716 -6.045623 1.1285436 -3.9934592 3.4982104 -1.3846768 3.9087515 4.894026 1.7156405 5.3551803 2.409834 1.0400782 -0.023454271 0.35761672 1.3708916 0.3939545 3.5717392 -5.059575 -6.0295796 1.9981132 0.22635822 -2.657394 2.9399183 1.9796284 -4.157766 -1.5876381 1.2727275 2.2825513 2.4892144 6.6562467 -0.11182336 1.13308 -0.15118062 -3.2875218 4.509532 2.1351645 2.9362497 0.8080391 2.8838174 0.9785555 0.80520403 -2.1164353 0.66166955 0.5046657 3.951192 1.523585 4.233038 2.9745443 4.215083 3.7600324 5.122179 -2.1973243 5.7323875 0.8000108 -2.5483596 0.2992398 -0.26212978 -5.456844 -7.0887585 1.553829 7.0825715 -6.0287433 -2.1560013 0.0020008013 -1.8979076 1.2009014 7.4221463 -6.2196374 6.269743 -5.26911 -0.767553 -5.351237 -4.8386025 3.4455993 7.9877477 -4.039991	Sodium molybdate heptahydrate is a hydrate that is the heptahydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).
8857	0.877331 1.2946075 0.025635347 -1.2172294 -1.2937415 -1.3660684 -1.3479966 -0.14803827 -0.1870335 1.2609942 2.181973 -0.77904594 0.91008586 0.30381906 -0.33733842 -0.88277483 0.76804966 -0.2558405 -2.3473961 0.3164722 0.34299564 -0.8293326 -0.18693691 -0.8744405 -1.1493285 -1.61743 -0.0714145 1.7871499 -0.5936082 -1.6867402 0.4446855 -1.0791312 -1.0582417 1.0883492 1.592116 0.58993757 -0.24922454 1.5182644 1.2056804 0.2182253 -0.10090932 1.9202704 -0.07560266 -1.8238382 -0.7043308 -0.6280168 -0.14919412 0.52665234 0.34936807 1.540793 1.85807 -0.3406638 0.2837749 1.4437548 0.975343 -0.68782395 0.25619408 -0.9716529 -0.7595628 -0.3537478 -0.20553187 -1.0956042 0.23598576 2.4718997 -0.46290112 1.2144617 1.0965675 -0.83630276 1.063074 0.76317763 -0.03382705 0.27458853 -1.8556825 0.5495739 -0.440808 -0.10979225 -2.034289 1.3255358 0.33964503 0.63144904 -1.5816069 -0.2596497 -0.5632846 1.5383066 0.6509112 -0.49725413 0.46154007 0.30366576 2.7169113 -0.8613499 -0.42891827 0.78329825 0.07373072 1.1244845 -0.1051482 0.32002294 1.8211828 0.15141791 1.2720857 -0.36768332 0.65125024 -0.6680395 -0.7399165 -0.32067516 -1.7697786 0.3723086 0.0395305 -1.391701 -0.5417319 1.8491637 -0.40740213 -0.62854004 -1.949967 -0.4478879 0.7567801 0.023705423 -0.0038645566 1.5253682 0.7262456 0.84849894 0.54871494 -0.06469384 0.3120452 -0.56057364 0.50855386 -2.4343853 1.8202758 1.8808452 1.0412987 2.0564976 1.6692032 0.17679505 -2.462692 2.2646751 1.76935 0.9582226 0.33272457 1.4760244 3.1546774 1.7832013 -0.9988209 -0.11243248 -1.7374249 0.3600773 2.0843835 -3.825271 -0.69360495 1.4433872 -1.0981288 0.7296998 -0.43757755 0.49954754 -2.1432133 0.9124515 0.40298012 0.18079455 1.1559242 1.7163619 2.911966 -1.1784893 -3.0849454 0.31071666 -1.0184019 -1.5649056 0.40862703 -0.65116847 2.6210835 2.3376017 -3.0417013 1.0760765 1.8526502 2.8434148 0.2393072 1.788904 -0.7307582 -0.7516638 2.7937455 2.7595248 -1.4079963 -1.694802 0.4009762 0.34064585 -1.8857019 0.5388288 0.32571858 0.13920923 -1.3201431 0.9667771 -0.35667214 0.37419686 0.6144562 2.0233538 0.8111485 -0.22337584 1.0543759 -0.5152603 1.7058989 0.49202424 0.2845124 0.83390296 -1.2597327 -0.36657548 -0.15144098 1.8162018 -0.60595185 -0.06579528 0.68061316 0.7151137 0.5799064 1.3928353 -0.7840351 -0.66489404 0.573742 -1.3564478 0.5842049 1.3726534 -0.81206465 -0.7680837 1.6131219 1.150384 -0.3914507 1.376285 -1.6890048 1.1978154 -2.3761997 0.87763447 -0.5556569 1.1484597 -0.49025083 0.36610305 1.1504278 1.0552571 -0.41413453 -1.5640739 0.3745844 1.4309008 1.3609372 -0.47016874 -1.1254933 -0.9421672 0.2751004 1.3185031 0.8385852 0.06345765 -0.2355833 -0.6437254 1.0781629 0.38399947 -0.6894467 0.09567522 0.7716203 0.30988085 -0.14793861 -0.7844912 0.06388573 -0.49128306 -0.036503404 -0.36116236 0.13571976 -0.3009159 0.29908758 -0.328542 -1.2428206 -1.2610463 0.027253553 0.45663488 -0.56757593 0.23918186 0.99560755 -0.33421248 -0.0669678 -1.1920847 1.192013 1.5388471 0.8542736 0.1395414 -0.63187665 -0.5251187 1.0423856 0.14278716 -1.6029506 0.13254505 -0.5953111 0.7112441 1.0894828 0.25348818 1.2942171 -1.2357863 0.862571 0.86450773 2.3623905 0.71199644 1.991811 -0.9318496 0.73212105 -2.5447311 -0.40219462 0.027350642 0.09109423 1.391008	Ethyl acetate is the acetate ester formed between acetic acid and ethanol. It has a role as a polar aprotic solvent, an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor, a metabolite and a Saccharomyces cerevisiae metabolite. It is an acetate ester, an ethyl ester and a volatile organic compound.
108094	-0.41396144 3.5054278 -1.8821561 -0.14999792 -1.2822901 -2.235026 -3.9368737 -0.18330714 -2.1669672 0.44019812 3.9159799 -2.8490574 0.5504606 5.1782403 2.0822067 -0.18410924 2.9435904 2.0311427 -5.4762125 3.5726225 -2.3104098 -2.4607089 -2.2772639 -1.6940813 -2.490261 -0.40231144 -3.0922933 4.9584746 0.78361535 -1.994282 1.3575134 -1.1439179 3.3935404 3.7102454 2.156954 1.4729428 0.16818616 0.9044387 0.43339223 -3.4776928 -2.2463713 2.6669688 1.9532964 -2.9733822 0.81840396 -3.3551624 3.9946601 -3.0314264 -0.8423424 1.229616 3.8276038 -2.507204 2.899681 2.4558625 -0.98528886 2.922279 -2.8687048 -0.78946626 -4.3559284 -0.42865533 2.0928917 -1.2067081 -1.5649794 5.4316893 -0.6598591 -0.61197776 0.9447675 2.0232759 -0.1162047 0.22471794 -2.0172672 1.1395782 -1.5529594 -1.4109662 1.3494854 -1.3297042 -3.3135524 7.634685 4.9022994 3.558658 0.46839476 -2.4412167 2.0135605 3.0976896 0.114429146 -3.0517101 2.2130373 -4.280219 8.643789 -2.6779034 -0.13636708 -2.9933796 -1.559142 -0.038966134 -2.138069 3.916516 -0.5618717 -0.3558851 -2.5153618 -0.86866677 0.40764952 -6.112397 -4.823737 -3.058915 5.4783397 2.3186698 0.46675873 -4.522918 -0.12195044 4.0715384 -1.77744 -1.6135292 -1.972513 -1.1836826 6.099139 -3.2428975 0.3906188 -0.89042145 3.048556 3.6907852 0.114185244 0.4355151 -4.6544256 -0.7406208 7.175809 -7.3382287 5.7852097 3.2471223 -0.48624718 3.6267133 1.4087244 0.2717699 -7.311284 3.4571009 7.492839 3.792917 1.1785531 -2.4218714 2.2028477 5.157654 -0.24516645 -0.47450876 0.22143869 3.9739618 4.1999364 -3.615376 -2.374031 2.216076 -4.3333554 -0.13829195 1.814549 -0.98298407 -7.50325 1.1501064 -0.7785449 -0.9449731 3.9628644 -0.7530196 0.91149914 -5.96229 -1.816921 -0.53206563 -4.1645517 -1.8487284 2.013099 -1.9856727 8.69083 3.4430733 -2.872753 -3.4485774 -0.71722156 0.80687696 3.9212766 -2.2017705 1.2415602 -1.9904071 1.0206043 1.7452922 -2.3060067 2.728312 1.3406792 0.44124857 -5.0672445 -1.1244231 4.1171713 0.0427251 -4.0411487 2.6795003 0.366302 0.12202359 4.7375884 -0.6103016 0.52156276 -1.963033 -2.4951587 -1.6748385 4.3263044 -1.5994691 -0.010301765 0.20201516 2.2292368 -4.018439 2.0619981 4.249984 1.4045204 1.4282405 0.95530915 -1.7713006 1.5208092 3.0228417 0.031007342 3.69483 1.6857628 -2.1724408 5.7180276 1.4238523 -0.29667976 -0.04637762 -2.5467982 0.7815829 5.4892626 -7.552919 -3.5588825 -2.5583467 -3.9077878 -2.6866944 3.700738 -2.8349035 1.9113015 -1.0757308 0.23552577 4.09735 4.0096645 -1.4502435 0.5405097 1.007562 -2.0777414 2.2158766 -0.9688263 -2.7705047 0.56658363 -5.6950154 -6.1538773 1.4737921 -1.679607 -3.435408 3.3613205 0.44594187 -4.3963637 -0.29318976 2.3150535 4.0658684 3.553008 0.8254653 -3.107473 1.9747975 3.6420996 -4.7844577 0.21589461 -4.7927537 -4.267828 -2.1443236 -4.4090686 2.9714108 -5.82697 -2.4579315 -2.2664042 0.23658554 2.455721 3.010243 1.1599379 -1.904587 0.44512343 5.197741 7.26226 -4.387659 1.7220616 3.430191 -1.8260312 -1.2960265 -7.5531693 -4.99926 -4.871165 6.635375 3.086153 -3.9666185 -0.7943783 -0.44541728 4.565438 -0.51120347 1.9417937 -1.0488212 6.706276 -1.292174 1.4899466 -4.5370383 1.3846122 -1.8618913 0.94427156 4.0976243	2-methoxyidazoxan is a benzodioxine that is idazoxan substituted at position 2 by a methoxy group. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine, a cyclic ketal and a member of imidazolines. It derives from an idazoxan.
135899466	-2.616786 21.049032 -7.2868447 -6.2400374 4.8565226 -10.292516 -21.22481 10.938509 -8.281967 7.62764 13.16569 -13.38092 3.200791 25.436144 8.840746 -11.94359 4.500322 7.129861 -23.250822 7.6548476 -10.671371 0.8523076 -0.31946453 -13.105825 -3.8328075 -3.6242526 -6.1833315 10.364578 -2.7188675 -9.65631 -3.4379156 6.212217 7.4586086 8.44392 2.9975266 9.029663 7.7620025 4.385492 5.8351116 -8.431288 1.265989 5.4673114 -1.2848928 -12.028956 -6.1028852 -5.6313906 20.749966 -8.730874 1.2281318 3.2433915 14.766828 0.24044834 6.9972005 12.989126 -6.114498 -2.41465 -7.8444467 -16.896713 -16.108215 0.91172874 -3.174052 2.6201766 -0.88617706 3.8640625 -6.574514 1.2396473 -7.3171015 3.795339 -8.383479 12.267558 -0.66846716 4.6603823 -12.2709875 -4.0148516 -5.5892315 -0.013199143 -10.593671 18.569248 17.606255 20.344975 6.605529 -10.611152 8.222318 2.6171522 -11.821239 2.9699254 5.3301625 -4.8116326 12.795985 -7.7470055 -6.799299 -21.896128 -1.7869465 -0.81320924 3.2001996 3.256465 -4.3184667 -1.7718056 -12.740358 3.4142046 -10.184105 -11.523515 -13.665755 -5.947238 13.841934 0.38456365 5.053381 -4.8932905 1.3371414 3.7823749 -6.556835 -11.223213 -14.712403 -11.6959095 22.137295 -12.55107 12.957827 3.0882144 5.201461 18.302574 10.808079 -5.5111094 -21.157362 -4.215422 28.588354 -11.061387 19.379377 9.846229 2.5425467 6.421614 14.193823 0.49667844 -24.282087 1.8834059 24.80346 9.888119 -8.532698 -18.21395 3.4154692 18.368729 -10.65878 -5.8078384 -2.1319335 17.67478 20.366058 -8.910556 -7.4003434 3.3186536 -22.251646 5.657429 28.556993 -11.222028 -38.31435 5.8522983 -6.609908 -5.1491585 11.100813 0.5926748 -0.23457338 -26.79689 5.7048087 -3.0675468 -17.056177 -5.1964526 13.172007 -9.697854 24.013426 6.940713 -0.6069242 -5.9605036 -3.4847043 -14.100984 18.198599 -6.83205 12.354336 -9.767921 8.105526 -6.0495095 -6.5630517 4.893415 18.385403 -5.639067 -6.150339 -6.4473987 13.95287 -4.2823834 -18.56713 12.916517 -4.3206434 -7.7699895 24.380693 -6.6132784 -7.3105297 -8.544985 -14.395495 -8.5225935 4.2245913 -6.456093 -3.4334226 -4.077178 12.296305 -27.102383 4.725185 7.561098 1.3572266 11.33213 -0.19909674 -7.321402 23.484259 3.6003869 -3.0422416 29.375961 12.158929 16.737444 18.091652 11.285532 -0.023522697 12.027269 -7.244382 -6.0162945 5.4314585 -39.71517 -12.722597 -11.6003685 -21.867693 -0.19584072 22.528997 -17.599064 12.244822 -12.914979 -1.9626327 21.745775 8.632336 -10.091032 -6.025969 2.703746 -2.6178296 1.3753527 13.101657 -0.015949786 5.128614 -22.43307 -14.561277 -1.0319932 -2.1029649 -7.1407228 13.615029 2.2882156 -7.5691423 5.722757 7.290115 12.055486 15.656589 -2.5566993 -8.917009 1.535243 10.386301 -14.130948 4.599161 -21.314507 -3.3591416 -7.841829 -24.1083 16.209599 -18.52539 -1.1688282 -10.650553 3.8035593 3.3021672 13.458319 5.126898 2.3454971 5.9007053 23.4944 29.99743 -13.4918785 14.4707 9.023761 -0.40068197 -4.9166117 -12.326853 -23.334547 -7.4761024 19.172646 7.7186704 -7.712891 11.962092 -3.422879 10.906898 -7.8342175 -0.25767374 3.3836641 15.365336 -7.174903 4.76923 -7.5262723 4.1625714 6.7486324 -1.6049858 7.603814	Superphthalocyanine is a cyclic pentapyrrole derivative that consists of five isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of superphthalocyanines.
52921654	-4.082285 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.00625 -1.3591614 14.638874 5.3996806 -0.9231515 -6.0234466 -12.200285 8.756712 6.323223 -2.5095985 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304018 -5.5901084 -10.70518 2.926044 2.762328 7.3913894 2.3439794 -7.5101843 3.197703 -2.203375 3.4969225 10.744496 20.903563 0.062006593 -6.465282 12.074795 2.6240878 0.23919427 -13.397595 4.866287 -2.4529862 1.0451944 -3.608853 -0.33702412 -1.2307554 8.393178 -0.9449813 25.743155 8.52845 -3.805977 12.496153 1.0733018 18.880365 0.6982916 -5.1439695 12.360323 -4.4577813 -2.2638142 5.492503 -8.748819 1.5324728 6.6422496 -7.719478 0.08006239 5.5310373 5.6654286 -1.273744 -9.572797 0.93728596 5.4588165 -13.257965 5.241105 0.16478497 -8.437256 -20.86592 13.381433 -0.5545157 3.0898488 -12.092163 -8.62625 -6.656742 3.8599687 6.7285895 -3.0060117 10.878834 2.4383729 9.429406 -4.029634 -1.9613473 -0.32490462 -0.69257665 4.315266 -2.3842947 -5.3922057 10.256591 3.9656644 0.7298683 -4.8609824 11.875863 -1.7351129 -16.514782 -0.48805994 12.00312 5.12654 -1.9021236 1.8946204 1.7145023 5.847205 -9.546376 7.6069293 4.8524895 -2.53946 17.531158 -12.105053 -4.5686545 6.762232 12.364366 9.582102 10.984678 4.100371 -13.258137 -4.715638 7.859737 -23.407618 19.976976 9.593918 -15.741707 9.862035 -0.27860367 5.409386 -15.581991 20.227379 25.693577 5.2896385 6.0373797 -4.4490833 19.030933 16.914507 -9.890273 -0.34179825 4.348267 5.0210433 25.962132 -8.456984 -9.700876 19.354746 -15.776574 2.3042502 10.404733 4.997123 -11.871936 5.2699647 0.002207175 6.0942802 22.427917 11.383113 23.645147 -6.028512 -22.11238 1.8272749 -10.332723 -0.6601865 6.8128834 -3.0108464 33.591618 9.679065 -13.5739975 -0.47701573 10.014899 14.312222 9.46001 -1.96526 -4.034379 0.6877921 15.077981 15.443543 -3.7902572 -2.223236 -13.323675 2.4513218 -12.180429 0.18988462 0.81340647 -5.0661674 3.2420392 -9.473844 4.2081285 -1.1483356 8.138585 6.5573087 3.3301 8.088463 1.5212328 8.410178 2.3038886 1.3093188 2.775928 2.706307 1.3729846 -1.6827166 6.6733646 16.413021 6.0949397 -0.8205463 -2.736028 1.0356519 -0.16352376 9.397954 2.6766684 -3.0443764 -9.132295 -4.61398 -6.4605145 10.181457 -2.1823428 0.6434515 5.3438044 -7.3780084 -2.6423867 -1.3240211 -0.7370985 11.628704 -4.955344 -11.80941 -11.58841 3.698904 5.5635366 5.5592947 0.24041934 3.015565 3.2119539 2.2214334 -3.4039211 1.4280182 12.574445 -1.1062231 -16.72876 -7.683119 -4.422964 -1.538351 -1.486274 -2.676345 10.28644 3.217907 2.3554404 -8.365422 -3.190104 -3.4748106 4.5452437 4.1329746 -8.202233 7.8581076 8.024249 10.222732 0.37195712 -17.40517 -7.574954 5.34372 -9.22129 -7.083267 2.5432773 -1.3672326 2.1023624 -4.260202 8.57232 6.5475693 12.396719 -2.1797633 1.3537793 -0.11900812 1.3913435 1.2485521 18.026772 16.547596 -2.1063726 -7.9272633 8.640378 8.073144 -0.20254546 -3.493919 3.2087128 0.88001144 11.631992 -10.799934 -7.4119143 -5.171429 14.965666 4.538405 5.641974 -7.677575 21.028732 -2.4258215 4.4692984 -18.41702 -2.8933997 -4.8004227 9.729096 4.528564	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-beta-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively; alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc in which the configuration at the reducing-end anomeric centre is beta. It is an amino trisaccharide, a galactosamine oligosaccharide and an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc.
23672568	-2.173196 6.1043735 -3.9057586 -4.4914203 -1.2515713 -8.486601 -8.440619 2.0054178 -3.2556057 4.6453595 5.570587 -7.57199 0.43274438 7.089039 0.46355224 -4.4410677 1.5004641 0.7866348 -7.5969396 7.647105 -5.297856 -3.4326742 -7.37272 -7.7929068 -3.5979059 0.670267 1.0711257 4.909001 -3.2777114 -9.499805 -0.69249195 -2.6013799 2.1025977 9.042127 4.059013 5.560834 0.90771186 0.25634566 -0.45090085 3.880879 -5.230853 3.4928143 4.533548 4.805279 -7.043797 -0.18666446 10.611275 -5.4668617 -3.9866827 -1.9579387 11.836911 -0.18308151 4.565156 4.36301 1.0622699 -1.1353421 2.0254025 -2.445232 -4.137493 -1.8578813 0.5850152 -6.80115 -0.23120028 7.5464635 -5.3481836 2.9672377 -0.17488165 1.5190579 -6.4310193 4.673203 0.75403714 5.163702 -9.051295 -4.765529 -6.0400724 -1.7781063 -9.887816 2.8854752 6.891888 8.38867 -1.8321425 -5.743585 2.1427994 6.2254677 -1.7157695 0.35435343 4.9113297 4.109614 12.027402 -5.1386633 -8.985697 -4.8152556 -0.06313297 6.216384 -5.9395266 4.544836 2.3941617 -2.1243784 -6.039404 1.574829 3.639206 -6.216019 -8.127733 -2.9562201 3.8336072 -2.9446158 -0.6946937 -1.6518008 -4.50235 8.74595 -1.2436402 -4.5854635 -10.600552 -5.726261 7.1347165 -4.5429163 4.162483 3.2672637 4.9290786 7.028003 2.5779905 -5.5919747 -7.7261543 -0.8044996 9.82456 -7.936187 15.239807 7.0019474 0.678882 4.314167 7.6606503 3.6591108 -13.479268 8.015255 13.763925 0.20028281 0.95697296 -3.615271 8.066212 6.570934 -1.8226265 -0.56664675 1.0405647 5.2742124 14.162603 -6.05548 -4.1323075 10.388466 -6.985284 0.48617926 8.64553 -4.3400416 -12.443174 1.0359871 -1.2062329 -5.1023264 5.8550406 3.1967196 4.225407 -11.190347 -6.9184546 0.010011867 -13.8242445 -1.2070289 1.6120296 -10.956434 19.478828 5.998046 -3.1557684 -2.4515593 -1.8653703 -4.573524 14.008784 1.8557289 3.4093437 -3.8087926 8.499967 7.375381 -4.33055 2.4890187 6.1866603 -0.96161586 -3.6963575 -4.175141 3.6008992 -3.8532426 -6.004402 5.972368 -0.9827881 -0.18172935 15.95219 -0.4144587 1.832424 -5.003239 -5.3871183 0.0710696 0.50603986 0.0881714 1.551239 -1.5944598 0.7342173 -11.741781 1.1393582 6.207405 -0.31240597 1.8852116 5.8410554 -5.2731175 8.518492 3.255133 5.4263425 4.519406 6.4990463 10.80917 5.802554 8.143832 -5.467515 3.4722924 -1.55392 -1.2650949 5.974151 -9.661766 -6.224347 -2.2722826 -15.0165415 -2.6755743 7.453917 -6.024441 -4.8765874 -2.2944932 2.8786793 7.95762 -0.7308973 -3.965254 1.0753403 2.8913074 -0.4710417 -1.128191 2.6536624 0.05915317 2.422796 -8.786431 -5.4779415 -2.3558831 1.5668215 -3.8867066 7.048501 1.6360404 -5.2604413 0.010383502 8.554708 9.369586 2.2334557 -1.4820373 -5.9993343 3.4401355 8.0042925 -6.1085286 1.8148898 -8.21027 -0.11791178 -5.526972 -10.035456 0.5702381 -5.515618 -1.6473831 0.3108423 6.6240253 7.296786 4.9615245 1.5713089 -0.12403786 6.3021846 12.834133 12.386368 -5.4281397 3.415653 -0.06972316 -6.393955 -4.8697767 -5.491179 -4.5953903 -4.2458196 5.8606706 5.627559 -1.3934247 3.9198284 1.4773918 1.7602779 -1.970871 9.260081 -0.16312824 7.964863 -3.257945 3.5208454 -11.375974 0.822351 5.6796374 3.411449 3.5696602	Cefamandole sodium is an organic sodium salt that is the sodium salt of cefamandole. It has a role as an antibacterial drug. It contains a cefamandole(1-).
9831622	-4.267844 12.063887 7.290836 -0.7731149 1.1543679 -33.240547 3.673171 -0.90713364 20.20894 7.229976 -1.1802447 -8.892624 -16.155355 11.562428 8.57623 -4.858746 8.86013 -14.330214 -39.568886 18.779613 -9.2932825 -24.13641 -18.463928 -8.3810005 -14.873396 3.8199677 4.078723 9.8255 2.6495965 -9.279811 3.903108 -2.8746984 5.2779922 14.451321 28.222237 -0.2914362 -8.813286 16.569016 4.107551 0.05435688 -18.743614 6.0326285 -3.3705037 2.1237042 -4.881391 0.72470164 -1.605925 12.21055 -1.8656868 34.75042 11.527849 -5.1418357 16.61772 2.1667435 24.741076 0.30187905 -6.6762853 15.891826 -6.2767215 -3.9218915 7.0533843 -12.3516035 1.4869894 8.966158 -9.844829 -0.69241834 6.8569965 7.024713 -2.0674648 -12.920895 1.3557428 7.9190297 -15.544534 7.26022 0.49499127 -11.131505 -27.283438 18.784737 -1.8528388 3.3943987 -14.093793 -12.0241165 -8.909779 4.4515395 8.773 -3.0805042 15.611397 4.6100173 12.811443 -5.7149906 -1.438466 -0.87095445 -0.96704197 5.0135646 -2.3771374 -8.744706 13.967676 5.5607476 -0.17267828 -5.96948 15.676629 -1.0259123 -22.8587 -0.7426903 15.389559 7.1153755 -1.4485499 3.634271 3.2525873 7.2883525 -11.908545 10.621471 7.5755515 -3.9800594 24.177608 -16.081558 -7.5875883 8.282997 17.036312 13.596642 15.849509 5.631131 -19.751186 -5.974924 10.351327 -31.863794 25.869995 13.11026 -20.513649 13.114322 -0.31282073 7.029053 -19.587711 26.69689 35.196636 7.697976 9.089102 -5.718224 25.246048 22.367516 -14.280996 0.1715532 7.1181927 7.133887 36.644188 -11.903061 -13.2965355 26.454912 -21.079191 4.0652075 15.262809 6.8750253 -15.92953 6.204955 -0.101821095 10.037413 30.579487 16.646374 32.39181 -7.0406017 -29.882574 1.7035724 -14.258766 -1.0766201 9.801426 -4.305357 46.69352 12.017166 -17.460888 -0.2501052 12.876538 18.354204 13.839844 -4.495585 -5.404446 1.4930711 21.097767 20.429619 -4.8160243 -2.6725872 -18.057722 3.902948 -16.226309 0.19172795 1.8087102 -6.4786253 6.005488 -14.068392 5.754754 -1.8744798 10.905268 8.811627 3.6938725 11.494827 0.98863786 12.937096 2.8655927 1.7599859 3.3722503 3.8293018 2.20296 -2.2968016 9.141597 21.928215 9.1088295 -1.7703943 -4.3210135 1.0685027 -0.53017104 13.754018 3.594771 -3.906509 -13.005642 -6.6113977 -8.879055 13.567213 -3.7565737 0.69445354 8.374341 -10.873444 -4.119495 -2.3288622 -0.6925036 16.189568 -6.57964 -16.439222 -15.899363 4.85454 7.9633493 7.631824 0.49105912 4.169658 4.9004483 3.3711977 -4.3945813 1.9483653 18.36044 -1.3175073 -22.879368 -10.028924 -5.9869037 -2.8359468 -1.1763096 -3.5604212 14.142032 4.50339 2.389017 -11.626364 -4.349698 -3.2123506 5.632662 5.5077667 -11.244476 9.204592 11.661603 13.932433 -0.1307329 -24.546701 -11.252883 6.318316 -12.197142 -11.032271 4.7758737 -1.5787054 3.2418573 -7.1918263 12.074114 8.869688 16.299911 -3.184864 1.867265 1.4322642 1.5449558 1.4407021 25.639688 24.06691 -2.1745238 -11.43424 11.990638 10.71467 1.3855646 -5.148213 3.3569994 -0.01941897 16.661802 -14.989324 -9.929454 -6.8718596 20.314632 6.116509 7.6466317 -9.433798 28.774986 -2.185386 7.5566397 -24.339281 -3.6749687 -6.255838 13.952485 6.415715	Beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
5497174	-0.6552743 7.7603173 1.770426 -10.629615 -3.0547743 -12.337767 -4.778705 1.7653773 -6.0194783 1.5484574 7.638164 -7.499604 1.8413287 -0.6853787 -1.3117383 -4.870431 1.3567677 -0.6734845 -9.586255 6.790259 -10.264156 -4.1474924 -0.5499284 -9.125572 -6.2894735 -1.2368276 4.8732424 8.379781 -4.144156 -7.729892 0.2878502 -5.242721 -1.0607643 8.360767 3.5027883 7.4467387 1.3691674 4.826784 -0.8796229 9.613211 -3.2929056 2.3799486 -0.7868171 -3.5996628 -10.043183 -4.9333663 4.476915 0.0872553 -2.4188504 7.0123844 11.043536 3.7909765 1.4946833 4.856813 4.5315475 -0.45861867 5.9473624 -1.4358677 -3.6321087 -2.1417336 -1.4304138 -4.7561874 5.417184 6.6947145 -5.970433 5.612927 5.4481735 4.049037 2.560272 2.6795197 -2.2489672 9.56462 -9.924554 0.9595403 -5.605368 -1.6620997 -8.396857 2.6230705 2.6420803 11.250684 -7.454831 -4.8596168 -3.330121 6.3899455 5.2050385 -6.26921 0.49341527 4.3164635 11.568323 -0.4399495 -2.986001 -3.222192 -0.6089786 7.6341977 -0.9145099 3.8774042 2.3914027 -0.015927829 -6.1646824 2.05 2.1844773 -0.69687533 -4.4243264 -6.0495014 -0.7046426 -3.887124 -4.263242 -4.3210526 -1.9415356 9.034451 -6.731659 -9.044749 -10.224739 1.711839 2.857246 -3.0147805 2.8873932 7.247317 1.5254284 5.485888 4.294623 -2.0315099 -5.836047 -1.8844904 8.3527565 -12.422303 13.805177 12.659461 1.4901587 3.780551 14.044602 0.6060397 -10.779729 9.997383 7.609597 0.19641703 -4.76288 -1.4756613 11.905081 1.10658 -3.7078211 -3.1975243 -1.1781373 6.2741265 12.808741 -15.895383 -1.663241 4.7066617 -7.5182223 0.27392846 5.1315646 -3.9989424 -8.509769 4.7982736 -1.3987627 -0.45830402 6.2768245 4.1199217 8.597439 -8.050242 -11.3391905 -0.4609391 -4.7661605 -8.293619 1.9848155 -7.143673 16.567318 5.732643 -7.966157 0.3921541 -2.0399008 6.1027417 5.172087 3.961494 0.7625879 -7.418331 13.651829 10.933626 -13.976726 -13.469704 10.565694 -0.4745981 -5.568362 4.8070903 7.045594 3.1079185 -7.455506 5.88147 3.103545 7.2996 9.912993 6.1442523 3.4169073 -8.301244 -1.6672639 -3.2389095 7.4152656 3.861836 1.3550363 -0.06796419 -5.3759756 -5.9043894 2.7346652 7.9294953 -1.3777844 -1.1091232 6.504945 4.9016128 7.3574796 6.653964 1.083421 0.57381666 1.9883697 -0.4545892 3.496451 5.9938674 -9.914622 1.6538779 3.7704277 1.0158503 2.5611062 -0.45546818 -7.570395 1.2393476 -13.21106 2.0295494 1.6099546 4.1679645 -7.5019894 3.9257774 4.262625 8.691565 -7.9052525 -5.639574 3.7692013 4.087231 3.5760782 -0.18370374 -2.2056944 1.2006464 3.3985658 1.8680118 -0.49153382 -1.3264918 1.6873889 -5.024712 0.41936323 -0.35449284 -7.8886776 2.1864934 7.6005273 5.4916635 1.8685186 0.06050022 -5.1686726 0.009351365 7.911071 -3.1373982 4.073716 -1.5102966 0.95257103 -6.319002 -4.690468 1.2126583 -0.111573584 0.16666037 -0.4579106 4.7344584 5.511066 -2.911642 -0.34739617 -2.267337 3.7030482 7.12295 12.999258 -4.240906 -0.008750529 1.7775961 -2.2972696 -1.1088231 -9.928655 -0.27463073 -4.9392686 8.072827 8.619451 1.5275217 3.777067 -0.08391577 4.6514196 -2.8129375 12.493088 0.54796565 9.367014 -7.0852556 -0.90404683 -9.696852 -0.42536795 0.79615617 3.4918313 5.9501705	Z-Val-Ala-Asp(OMe)-CH2F is a tripeptide consisting of Z-Val-Ala-Asp(OMe) in which the C-terminal OH group has been replaced by a fluoromethyl group. An irreversible pan-caspase inhibitor. It has a role as an apoptosis inhibitor and a protease inhibitor. It is a carbamate ester, a tripeptide and an organofluorine compound.
66348	4.4112434 4.55733 -5.9407616 -0.09891203 1.149148 -0.07673383 -0.42672685 -2.018076 -5.159592 3.1985528 -1.0900474 0.494546 2.238907 4.20943 0.078446686 -1.5612496 -0.7044011 1.8191719 1.2576476 2.2613876 1.9750261 -0.90216446 -0.44899747 2.1452699 -2.3415093 2.673139 -2.3287601 -3.436804 1.62555 -2.5591712 0.3050887 3.6172009 0.09959462 5.49942 2.5787823 -0.5642106 -4.432047 -1.4527165 -4.3516126 -1.5898424 -0.8846645 -0.18089983 2.9434805 3.9665756 -1.4575245 3.3202891 3.8139205 -3.9209778 -1.2702762 -6.419135 -1.5751526 0.35240754 3.798861 -0.17535809 -2.6373363 3.3674912 1.7971939 -0.7216426 -0.5712569 -3.4278564 1.9652959 -2.4182854 1.3258544 6.6939626 -3.7816412 -0.23840131 -1.1234412 1.8018082 -3.6156712 -4.417564 -0.3683052 5.153346 -4.3699245 -5.859211 -1.0001583 -4.079095 -5.804809 -0.3395564 4.182674 1.5715506 2.6775048 -2.2032294 0.09656912 3.9915404 -0.015886843 4.358014 2.9497223 1.6954107 5.345864 -1.2217631 -5.417824 -1.8624411 -3.3496947 2.6306915 -4.220293 4.2587814 0.851134 -1.3388684 1.5526279 1.1577154 4.470041 -9.439071 -1.610266 -2.168491 2.223071 0.18888296 -1.8397626 -1.9400263 -1.2532965 3.4927711 -1.7564431 -1.055113 -5.9261856 -3.8426042 -0.6128226 0.15237762 2.9150846 -0.05925858 -3.9280274 3.4670355 4.3471117 -5.12076 -0.18576393 3.134504 5.29938 -6.6772676 5.654087 -0.47632366 1.2827744 4.380356 0.13255882 -1.5659786 -4.231186 1.7472085 4.5502768 -3.6009922 1.7859892 -2.3257756 -2.2057223 -0.04312989 -3.8718495 3.4751234 2.1852937 -0.82658535 2.8892689 1.1360548 -1.7051047 4.4278183 -4.4586906 1.4013809 0.9427949 -1.6213014 1.6047162 0.9239002 -2.1559508 -5.9582653 1.331144 0.47501045 1.3773451 -7.419124 3.5004992 0.24352099 -8.332324 1.4892449 -1.4276476 -0.52042484 2.5740006 2.7807572 3.7756774 -1.2535279 -1.475221 2.0511723 3.3021736 2.058911 1.3338776 -2.022238 3.0407884 2.4982452 -2.9676838 1.3641506 0.41318092 0.7044664 -1.1036884 -3.8200533 2.385832 -1.4377025 0.029268444 1.9746678 -0.5316994 -3.0490024 9.904899 0.3511231 2.9959254 -0.58102757 -0.17768994 -3.0303993 1.8642933 0.9524118 -2.569114 -1.2664516 4.581189 -3.2148955 2.7103062 -0.50497055 2.6131864 -0.1817674 -0.4346499 -1.6389704 -0.44941476 -0.98236597 3.2107081 1.7249491 4.338705 2.8241677 3.8462014 4.5505867 -0.20707405 1.2109365 -2.238005 -0.85059285 4.0341187 -2.767736 1.4033444 -4.424938 -2.5846953 -3.3123565 0.6428712 -2.5158534 -2.0292287 -1.375244 3.085604 -0.5343857 1.5011764 -1.242259 1.4142796 1.4937068 -4.288559 -0.36900908 0.4265199 -0.70798504 2.5556998 -4.0775156 -0.16779935 -0.0031617135 -2.75284 2.0549 1.5363941 1.6637368 1.2138486 2.503378 1.6998607 3.2336943 -2.507843 1.8145237 -0.0786712 2.4660723 3.9924045 2.3929672 0.5324831 -5.8251133 -0.5571002 -0.94469994 -4.230626 1.051147 1.2981958 -2.4283154 0.74887204 2.6418483 3.4633822 3.494173 -2.7318442 2.2718258 2.2353597 1.9623994 0.4468774 -3.207428 1.0052928 2.9584367 -3.1739774 -2.5084448 0.16948348 -0.8996582 -1.5282007 2.3472905 -0.70790434 0.09198439 2.9243834 2.6402543 -1.9875078 -0.51914334 2.5261207 -2.793699 0.579076 1.1283388 -0.5592306 -5.7012978 -1.5514907 4.572284 3.2700412 -3.1014884	Cyclooctasulfur is a homomonocyclic compound composed of eight sulfur atoms. It has been isolated from Ganoderma lucidum, a mushroom commonly used in Chinese medicine. It has a role as a fungal metabolite and a bacterial metabolite. It is an elemental sulfur and a homomonocyclic compound.
5280757	13.114885 17.72389 -1.9327275 -7.189337 -13.268284 -17.602955 -16.146984 -1.5954419 -0.23222563 16.512344 19.795898 -8.430241 0.8493316 18.934658 5.478132 -4.856599 22.988588 -1.2132971 -30.532999 15.383334 -5.654875 -23.309946 -13.870774 -6.3650036 -17.797384 0.74028367 6.7945666 29.196226 -3.948593 -14.398262 2.987396 -6.8986235 -2.7010715 16.562471 27.056288 2.4429867 -1.6454524 12.283379 -4.130625 -2.5827167 -7.046421 12.060352 14.340579 -7.8589506 -3.5124156 -7.364418 0.6792587 -2.417471 -1.9211174 10.987994 16.921497 -9.150625 10.403436 2.9430747 5.3689237 10.86132 -5.9202085 7.0775895 -3.8631258 -4.525761 9.515902 -10.289733 -8.008919 27.978094 -8.016726 -3.9747834 8.7823715 9.435189 6.8903165 -10.26167 -2.0500228 7.7334743 -17.823832 0.33668637 5.7811513 -4.311082 -17.573202 25.120747 8.616978 16.596521 -11.294655 -3.8314865 0.104964554 19.888683 6.290623 -14.225575 -2.15242 -11.260404 25.535208 -13.480282 5.3057714 0.26581872 -0.0748443 4.7887783 -7.5011663 7.3134546 2.637473 1.6772037 -6.137032 -7.937123 8.233299 -17.392824 -17.02391 -3.7550428 12.968455 12.58479 -6.343108 -15.009864 -6.607457 14.403355 -9.15692 -0.008275479 -4.4043355 -6.2623806 17.824453 -8.329511 -5.4677744 6.443504 14.20662 13.755588 9.360844 1.9159055 -2.927332 -2.369863 17.165083 -32.05103 25.492878 11.435872 -10.268682 18.337526 8.8323345 1.9200096 -23.265055 15.648455 27.141338 3.1461637 6.8964562 6.6183853 18.834572 21.901806 -3.8316066 -2.9291348 -4.0783634 7.3894005 14.4654875 -19.946718 -15.147732 15.706692 -10.010554 -2.4752674 -3.2966483 -0.86210144 -20.823545 7.097311 4.8368435 -3.0106115 11.049784 13.677437 17.78876 -13.734551 -24.789997 4.8469677 -6.595887 -9.889139 -2.9563327 -3.1235075 29.311272 19.651424 -22.265903 -3.7420022 2.9397619 20.981775 3.3878932 5.9848785 -7.0571213 0.7756348 10.900579 18.342337 -2.7817771 3.4245875 -2.2286532 2.2178967 -21.07214 -0.6054682 6.808089 -2.3677044 -16.313278 2.413276 4.2757406 5.011072 10.31764 14.177339 6.2625113 -6.002779 8.8523 6.3669195 21.856724 -0.38080508 8.221783 11.587167 4.8504863 1.0331575 6.159705 17.825619 7.375683 2.3757153 8.496895 -6.2651563 9.309094 7.3652606 3.339824 -1.9527766 -2.314418 -15.634058 5.907819 4.937634 1.5400814 -7.034931 2.985146 0.19606005 5.6757035 -2.8385699 -8.343208 6.0871906 -14.693767 -5.458324 -8.439525 4.392683 -0.3035522 9.623258 11.5997305 7.839174 7.3030086 -5.176115 2.2163415 1.0752136 7.8760986 -1.6447197 -15.355161 -20.762367 -6.128222 -3.5640461 -9.5439415 -0.21616107 -3.2559958 -2.6723435 -4.0279937 2.440603 -9.810005 -8.848356 8.616912 5.808729 -3.7708297 3.3797085 5.1152573 6.7759943 10.6853285 -8.632282 -3.166039 -1.4835112 -8.701292 -5.606293 -10.517107 -3.329915 -9.346826 -3.4329515 7.713888 -2.5388412 11.096564 -1.7622995 0.17013314 -8.88806 -2.1937573 13.481555 10.377532 3.2128148 0.7549174 3.4771717 -0.23670387 -5.9357853 -25.022202 1.6075048 -6.5847044 11.662191 7.9806967 -7.6920533 -12.968399 -2.266982 18.323124 10.893315 9.413832 -6.2220964 28.189363 -2.3015246 -5.4267397 -25.11994 5.929 -6.122459 4.1678104 14.764257	Bryostatin 1 is a member of the class of bryostatins that is (17E)-2-oxooxacyclohexacos-17-ene which is substituted by hydroxy groups at positions 4, 10, and 20; an acetoxy group at position 8; methyl groups at positions 9, 9, 18, and 19; 2-methoxy-2-oxoethylidene groups at positions 14 and 24; an (E,E)-octa-2,4-dienoyloxy group at position 21; and with oxygen bridges linking positions 6 to 10, 12 to 16, and 20 to 24. It is one of the most abundant member of the class of bryostatins. It has a role as a marine metabolite, a protein kinase C agonist, an alpha-secretase activator, an antineoplastic agent and an anti-HIV-1 agent. It is a member of bryostatins, an acetate ester, a methyl ester, an enoate ester, a cyclic hemiketal, an organic heterotetracyclic compound and a secondary alcohol.
16043	-0.35419318 -0.9950791 -0.41511106 -1.7070211 -1.152786 -2.4861212 -1.4041222 1.9408044 -1.2159069 1.9709256 4.177137 -2.5357637 2.1112897 5.8804417 3.5003808 -0.43271387 5.59344 0.39881843 -6.406646 1.164963 -2.3770154 -3.1496148 2.0058212 -4.667674 -0.30826828 -2.0773807 1.0423326 5.4304795 -2.706578 -0.8819849 0.14017224 0.13703135 2.7690644 4.285934 0.29807383 3.2671788 2.9292612 0.27451068 -0.7807828 -0.09984751 -0.81475806 0.6730139 0.8459554 -4.2721515 -0.056262486 -0.43973768 6.07026 -2.0700293 0.6796879 4.324835 3.3862476 0.5535687 2.720325 1.045246 -0.67983985 3.724343 -2.525157 -2.39885 -1.0414833 -1.0031606 0.49022043 -2.3591678 0.8471054 2.1748335 -0.33187246 -1.9691067 1.4193432 0.7659875 -0.9389793 2.1212258 0.7925704 1.3604473 -1.7228566 2.4795668 -0.35201648 -1.3285527 -3.5185301 2.830274 4.643193 2.2343245 0.95510066 -0.33076835 0.4773835 0.6221621 0.42590714 -1.4900842 1.080106 -1.0483844 4.74039 -1.5297333 -0.79975563 -3.8485932 0.9279952 1.5025902 1.6396096 2.1729372 1.6959013 2.6333947 -2.1952007 1.1538844 -0.054669145 -2.0864854 -1.2051332 -0.28976744 1.6425887 0.727736 -2.5197923 0.028909147 2.3159592 1.1605368 -3.8882082 -2.9746475 -2.9017594 -2.4745147 1.0596169 -1.5885036 1.1271961 -0.6644429 0.4048356 3.7913506 0.7259519 -0.19775975 -1.1302742 -1.9136423 2.332993 -3.8996313 2.1661565 3.3213372 -0.9688777 3.3620257 1.3627266 -0.80286115 -4.554306 -1.3413377 3.158879 2.3688288 -1.5993545 0.1359869 2.7570076 3.1376128 -4.078222 -1.700491 0.25375122 2.55227 6.264065 -6.0183406 -1.9283799 1.0659354 -4.3332973 1.3510616 3.5527627 -3.5165856 -7.727931 3.3734047 -1.954221 1.104197 0.74163246 0.84305936 0.55513823 -3.793551 0.29049045 0.4201366 -1.9567494 -2.125145 1.6888301 0.10151691 5.773864 3.915392 -1.4486768 -3.4510138 1.3060322 2.576305 2.4419765 -0.7201592 1.9988406 -2.196418 3.5611837 1.9033742 -3.2229965 2.4051373 4.5000563 -2.4224784 -3.5351138 -0.42501745 1.8377988 -1.5121073 -3.1359062 1.2935083 -1.0881543 1.091586 2.7259579 -0.54376036 0.49812883 -1.0878837 -0.7125962 1.0329069 0.7696279 -3.2625985 -0.19511932 -0.19043984 1.0720567 -4.257086 1.6225046 0.51798743 -2.8398273 0.35346004 -1.1940854 -1.702543 3.4273963 0.65010554 1.1050305 3.8565733 -0.64304614 1.1033466 1.8734361 1.4532471 -1.0298724 3.0930645 0.53681403 -0.66366017 1.9261346 -4.301856 -2.8856332 -1.2334774 -4.18813 -1.4104849 2.5067978 -0.69177634 1.5366381 -2.2502804 2.5388958 5.5553713 1.132558 -0.77828926 -1.7374532 0.14131095 -1.483983 1.1132215 1.1173755 -2.601143 0.82706714 -0.3961192 -0.19245654 -0.74816775 0.66304314 0.9626039 1.5892218 -0.2570007 -2.0571566 1.5400397 0.61894953 5.897929 2.648215 0.9377894 -3.2432883 -0.9385531 0.4978587 -2.7888436 0.4915327 -1.4200509 -0.63290185 -0.07118721 -3.8571026 0.3226555 -3.9649248 -0.6330925 0.8912111 0.8266902 1.6238201 2.5683167 2.2912483 -2.2268946 -0.016395766 5.2455935 4.339108 -3.2770681 0.38523012 4.2833385 0.8482727 -0.13914908 -5.4832664 -2.954981 -4.668055 2.7936687 3.0186987 -2.059001 0.40349975 -1.1563982 4.5440106 2.1982946 2.4665806 1.2495891 5.2157426 -1.9232168 -0.15999392 -3.9955661 1.2152311 1.6411774 1.1615357 0.34780315	2-tert-butylhydroquinone is a member of the class of hydroquinones in which one of the ring hydrogens of hydroquinone is replaced by a tert-butyl group. It has a role as a food antioxidant.
70678632	5.6085978 4.4343305 -2.09053 -0.33867168 -2.273166 -4.295181 -5.2481575 0.76612836 1.4481546 4.9712076 1.0996003 -0.8663695 -2.4115791 7.4127817 1.2917736 0.60816604 6.331385 -0.024271494 -6.425164 5.3005004 -4.80113 -6.595901 -7.2466097 -0.3132996 -5.1177864 1.836959 -0.1264916 7.65423 0.44649065 -2.5745087 2.6576335 -0.27085268 1.403832 5.0871067 8.904911 -1.7380887 0.921173 2.4303415 -2.7324283 -1.3000824 -5.112128 3.4483128 7.662019 0.595677 0.5531562 -3.1343205 2.8952274 -2.1970382 -1.6547096 4.2500386 5.072681 -2.6457212 4.308562 -1.4701238 1.9233972 4.0487056 -0.07477677 2.9828444 -2.2431898 0.84701985 4.924199 -4.1806026 -1.8194889 6.56286 -1.7589369 -1.1449212 0.8002419 4.822714 1.1641753 -3.245614 -1.8891643 2.1095986 -2.35561 -0.71797395 3.8406363 -3.271352 -2.0592413 8.016294 2.574788 3.5607562 -4.598769 -2.1388533 2.283501 4.4653487 3.228651 -5.4298196 3.4709282 -4.54307 7.890644 -4.724212 1.5306478 -0.8622264 -1.8131746 1.6059656 -3.126544 2.5637503 -1.811107 -0.13656667 -1.3308121 -2.0276806 0.5814078 -5.602124 -6.681409 -0.032398127 7.0325236 2.7591968 -2.4927914 -3.9629433 -3.667618 2.5963566 -3.010621 0.20534292 2.7582097 0.38645488 7.5155873 -5.0273523 -0.39266908 0.13622536 6.925899 3.975857 1.4858491 0.883692 -3.6929605 -2.078075 6.108586 -8.844892 8.322473 2.0537522 -4.141188 6.0592656 2.8314319 3.436115 -8.579396 4.8656917 10.659927 1.8873436 4.2555017 2.7774544 2.5155342 7.140112 0.068199925 -1.3587774 0.22192389 3.4677196 2.2092853 -0.87681955 -3.3172228 6.6275806 -4.8606567 0.9891648 0.7601356 -0.26020694 -5.6444845 1.8106136 0.19075194 -1.8132542 6.1883044 2.760725 3.8198104 -4.5284243 -6.5242734 0.07193272 -6.0253525 -2.3364446 -2.3918324 -2.7514615 8.681133 3.8127084 -4.090121 -3.462418 -0.91600984 3.4918075 2.5445457 -0.13479683 -1.9615515 -0.35480428 -0.80528975 4.631692 -0.62463367 3.9576805 -0.83651227 2.2579348 -5.285429 -0.15861838 3.0737379 -2.681007 -0.03774759 -1.1726301 0.5855775 1.2208282 4.2074785 3.2729425 1.7120693 -0.41032553 -0.8999937 2.088892 2.4297843 -0.6985246 1.1157227 3.5909941 3.2416933 -3.1253347 2.9336102 6.9746675 3.0849504 3.318399 1.1436863 -2.3391323 0.2658088 4.135975 2.167982 -0.82231265 -1.2869097 -2.4104395 -0.08208774 3.2007036 0.7887259 -3.966761 -2.1381953 -2.8038845 3.4956102 -4.681532 -1.313688 -0.0038628858 -0.51497954 -5.119899 -4.060321 -1.4689559 -0.3244964 1.1752689 -0.34513238 -1.7451456 5.523196 0.09343772 0.4442072 1.6144437 3.6399052 1.4329655 -1.2546237 -5.003456 -3.7370934 -5.2761745 -5.0949426 1.2080182 -0.6935405 -0.6253188 1.4655805 0.91872805 -3.3584504 -5.4262476 4.343018 3.1722846 0.35494816 3.6802976 1.961745 5.018742 5.3887825 -5.4584603 -1.9582958 -0.83144176 -6.3785214 1.4630052 -4.210187 -0.7331091 -5.1215677 -3.3552494 1.1269357 -2.740162 5.1931586 3.8569024 -0.1390726 -0.58181787 -1.59724 0.93237495 4.99641 -1.8924838 -0.2332165 -2.020847 -1.9550579 -1.9268914 -5.607893 -3.0236573 -0.2577422 3.0873373 1.5954146 -6.3616858 -6.919369 -2.7044966 5.3895173 2.3878684 -0.82578045 -2.2990687 9.261984 -0.8058468 -1.2132916 -9.2627125 2.0694072 -4.4554033 -1.587282 5.1480117	Aspergillide A is a macrolide that is 4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1R,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a macrolide, a secondary alcohol, a bridged compound and a cyclic ether.
102571763	6.211221 10.16735 1.4736598 -7.220076 -2.6575644 -7.306744 -6.7822785 4.260908 -9.313474 6.746224 10.360666 -7.12733 4.1869087 3.0733495 1.5043076 -5.580856 4.5765624 4.2489223 -13.72933 4.1161113 -4.985431 -5.991831 -1.9268776 -9.913899 -6.629775 5.4440956 6.579442 11.572054 -5.972665 -7.4329348 -1.2782685 -4.950522 -3.888476 5.758033 13.1309595 7.370931 0.20119244 6.187242 -1.2309029 5.5362754 0.9712641 -6.4154325 0.13003413 0.45730555 -7.950256 4.268384 -1.1760843 1.3271909 -2.9146993 1.8490796 7.721761 5.5183134 5.205593 5.6204805 1.0377598 -4.108024 -1.1588845 0.7865043 1.6995635 -4.9693465 0.9414474 -8.288293 -0.29423937 8.900877 2.9223833 0.7114137 3.2407253 -1.0030705 4.500396 -8.0477705 6.241485 -0.091114774 -7.0073566 0.7748221 -3.215955 2.631803 -5.5624347 6.6412406 2.8678985 4.0032086 -4.972419 -0.002996698 2.1104589 9.161458 1.3711171 -2.8635962 -2.509713 -0.24801408 9.6628275 -4.4865093 3.2777915 2.873718 6.0015283 -1.8590299 -1.4733806 2.9336045 -1.277046 0.18276277 -0.8473944 2.99883 5.4051523 0.30954653 -6.202414 -3.5506015 -5.182606 5.617049 -3.2509813 2.591241 3.4620454 5.5319686 -5.8378124 -0.752668 -10.855405 -4.6027756 -0.43498307 -0.120393425 -6.640069 6.543124 5.8455997 9.784398 12.184735 -0.10406999 1.8246262 2.0559552 6.45953 -15.065445 8.538787 11.316587 -4.4755306 6.203757 9.890556 -4.3895373 -4.4039726 2.0070834 7.4808607 -6.4172387 1.8377867 -0.03971313 12.674447 1.9184902 -2.0610652 0.99249077 2.9742837 6.4766846 8.5712185 -14.123037 -3.3133202 6.995648 -5.698394 -1.380132 -1.949878 -2.3097765 -9.933283 3.6230004 0.39662904 -1.7270737 -0.061603546 8.940607 12.193722 -1.3856328 -10.204326 7.7496986 0.71583647 -5.8828273 8.245247 -0.27671608 3.7207386 8.592834 -2.6542513 5.0930243 -1.5610435 10.73966 -1.7643628 2.371362 -3.3853397 2.9486806 11.902261 4.3877363 -5.360637 -7.7306094 3.3318598 1.8569196 -8.851376 -0.3885062 5.8008623 3.5526998 -5.3076086 -1.6853294 3.8774343 7.278823 3.74079 12.018421 0.75149804 -3.7709596 3.421181 5.867384 6.5147 2.8411362 5.685731 1.1817217 1.2280895 1.9661222 1.3287323 -0.20788771 2.81194 -4.2281566 1.3216373 -5.2746243 5.4179173 -1.9580472 -0.84656054 2.358095 6.433388 -7.0314856 3.7673497 -3.5543504 -0.5775912 -6.289847 5.6353707 -3.3791084 -2.0768962 7.241662 -3.9112668 4.270235 -14.114451 3.2584157 -6.974327 0.5229689 -3.9185636 6.319802 2.908577 2.3359513 0.5944461 -3.9732056 4.5718017 -3.8897383 5.868315 -4.6382847 -5.911993 -8.115684 -3.4362278 -2.0542545 1.9627814 -5.76068 2.8521683 5.7625856 -3.9479692 -0.2051198 -4.751607 8.06092 7.7219243 2.3204787 0.44112825 3.5371244 1.8526738 -5.8775163 9.607338 -1.3080025 -7.951148 -4.6424656 5.6783433 -5.6534605 -3.1693068 -4.234786 2.4941127 4.9981556 8.58761 -2.6620612 8.077809 -2.5292547 -3.3826447 -2.4113052 0.5571278 2.0027235 1.2369946 10.407978 0.4223625 2.4750834 5.6373863 -4.2977705 -7.8826623 5.654782 -4.1687517 2.6671169 8.2865505 5.146316 0.22234735 -1.5525056 7.604371 6.5446067 7.0377274 3.1407769 4.678359 -2.4096506 0.53798926 -2.49357 0.46578044 2.727637 3.870824 1.9878938	5(S),11(R)-DiHETE(1-) is an icosanoid anion that is the conjugate base of 5(S),11(R)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5(S),11(R)-DiHETE.
86289385	-9.022187 9.685005 -8.420727 1.52691 -5.77031 -5.032983 0.070212856 4.465869 -11.0366535 17.224106 1.8731477 -21.408703 2.1983185 -0.544276 -0.9589881 -8.847666 3.6627927 3.4383435 -21.306232 0.15672506 -12.540367 -13.606131 -12.368917 -23.521963 -10.925236 19.934742 3.9563205 22.045263 -9.254065 -18.623362 -6.450622 -4.950984 3.2523742 15.068866 18.519367 5.210203 -15.901836 10.853752 -1.8265069 6.825119 4.2159157 -10.000136 -8.906235 -7.417899 -16.284664 4.1161003 -0.88903195 10.189316 0.6106096 12.207864 4.9076447 -6.246312 10.904521 14.94634 6.7820635 -2.6218977 2.1632395 -1.7948433 -3.0065699 -9.103259 -2.996897 -2.1451874 8.125933 17.68215 -6.8222275 -0.9424193 11.857279 9.898382 5.0551357 -7.5832744 5.144168 13.859143 -22.592976 -5.7686296 -1.3234751 -12.864477 -12.5356455 16.722727 16.17697 4.3665943 -3.4888487 -11.15148 -2.106805 16.957743 7.2707853 2.3440566 11.049946 4.6308813 23.19379 -9.653129 1.7061888 3.796661 8.30021 2.3274145 -11.631241 8.292236 4.277497 -4.450447 3.833975 2.9130702 4.062113 -6.7376385 -23.36794 -6.0498576 10.653765 3.7928348 4.4269495 2.8632045 3.5735836 28.414322 -13.721804 -2.0649827 -24.60324 -9.011072 8.168849 -6.716273 1.0137203 5.922709 6.2627783 27.439655 15.259453 1.6217878 -16.293451 -4.979102 13.359789 -29.753153 32.303783 12.253526 -0.47911483 26.610725 25.657856 -19.077303 -21.47183 19.556269 29.448774 2.2738283 10.481281 0.94900125 33.457012 15.577955 -17.099014 -2.57546 1.9804919 22.198433 20.129244 -22.403337 -9.454429 17.55537 -17.855806 2.7739615 0.41581213 -1.6903363 -33.18521 6.09889 -1.9072405 -7.4730554 31.520601 14.587283 26.749783 -16.553392 -22.422081 8.198172 -26.243765 -11.64728 12.450576 -6.8013296 22.167366 24.882017 -13.617018 0.56828463 -2.019912 15.835224 7.4352984 -0.49171245 -6.105508 -13.647494 19.704348 27.00013 -16.857388 -7.5082664 0.5424535 -4.2838035 -17.736406 -7.7979727 15.989095 -7.773682 -5.1786613 15.200056 12.979046 0.90941215 15.5999565 27.842762 6.698661 1.9797158 -4.3223615 12.603508 13.629868 6.5199165 2.9335113 4.6680517 -4.4447575 -14.912972 15.243846 21.786758 0.7404376 -7.2647433 5.6541457 -6.5808835 -3.6673815 4.194451 3.0290198 14.826998 17.187565 -14.170409 21.90672 -0.07699987 -6.501474 0.3225158 5.433017 -2.9070802 7.244706 -8.456478 -13.062066 9.636525 -33.496063 -6.1890373 -0.49854577 0.7267504 -2.4140496 -1.0588315 -0.047724187 6.8698263 -6.323953 -6.9448175 1.9053023 1.1390479 12.508861 -3.408392 -1.1268508 -4.2601748 3.8615937 -6.1301584 -7.1065717 -2.1154099 -0.8432172 -6.4098697 7.1126003 -1.6499832 -5.8116446 9.593395 25.699032 2.4550736 -5.0708203 15.993499 -4.078266 0.42801267 18.23016 -22.400032 -8.492147 -9.265856 -2.1661603 -22.808653 -13.420056 0.28791136 -3.433488 7.5047445 13.92207 0.33437848 19.290731 -0.9809578 -9.19257 -2.9839685 5.5271654 9.368165 13.751254 4.7584357 -1.546469 -3.333963 1.1794597 -14.841653 -26.970211 -1.7697197 -12.63821 -3.7609053 22.95147 -12.988089 -5.3064 2.867524 25.111103 10.932151 8.675375 -7.4027953 18.79236 -1.4380714 3.5878146 -16.942947 15.228234 3.3393452 15.014694 7.932274	Ferrirubin is a member of the class of ferrichromes that is an iron(III) chelate of the homodetic cyclic hexapeptide (cyclo{glycyl-L-seryl-L-seryl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithyl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithyl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithine It has a role as a fungal metabolite. It is a member of ferrichromes and a homoallylic alcohol.
44602459	-0.6280621 4.668203 -3.786457 -5.192514 1.0503975 -8.5699215 -2.95233 3.9016337 -5.238099 3.6166363 2.9609387 -9.972925 0.48559868 -4.4303627 -2.442487 -3.6993315 0.03636381 -1.360006 -10.46039 4.104007 -5.035982 -4.6669903 -2.4510872 -6.728347 -1.5499593 2.2038188 1.3890122 3.1541317 -5.0195913 -7.113405 -0.505971 -1.708994 1.1393552 6.047555 2.8981316 2.602769 -4.829324 4.73611 2.0592177 7.558238 -4.288254 0.41987038 -2.7745578 0.20901999 -9.1192 -0.3717239 -1.8834097 1.2729335 -4.42512 5.0419855 3.4866428 2.3175898 0.33184367 3.1040816 4.1611214 -0.20376778 0.07150942 0.20931529 -1.045887 -3.5865755 1.0045516 -4.663596 5.8413115 5.0415697 -4.4849167 4.993237 4.6580076 3.616271 -0.8970509 2.3214927 3.540889 4.091617 -7.700551 0.6889922 -3.8347123 -1.9751824 -2.9465344 0.14027375 0.8631599 7.337561 -7.3663707 -5.123149 -5.177625 6.7620044 3.7397332 -4.2617326 -0.74488705 4.3272724 5.582531 0.24511218 -0.89627844 1.6146888 -2.254106 4.6327453 -1.6539423 0.4701104 0.10664013 -3.7959685 -2.4013991 2.3472486 3.6693373 2.874259 -4.4445777 -3.3404367 0.2547775 -2.702634 -0.36049357 0.57848066 -1.4621507 3.8623362 -4.676328 -0.44931018 -5.405435 1.6350938 2.1624534 -3.1029434 3.3065834 3.2504933 1.8636488 5.3756657 1.6532078 -0.75811493 -4.8726273 -1.1976647 0.8238465 -3.8717763 8.137765 9.642142 -0.22648901 1.1615193 8.642113 0.078232855 -2.81675 5.8828344 4.142734 -3.4869232 -2.4973438 0.56650215 11.672623 -0.98587525 -1.299092 -1.8073936 2.2283378 4.541526 9.534268 -7.994323 -3.791782 6.91257 -6.0203094 0.9732311 3.229046 -0.7081218 -2.5662613 1.1504475 -0.35941094 2.080006 7.724784 5.069031 6.628361 -1.6259601 -7.9959803 -0.17212293 -2.0413604 -4.5516405 2.6435478 -5.779986 10.535061 3.8631833 -3.0663815 -0.47525507 -2.2329168 4.0241547 2.774625 1.1655996 0.0789303 -2.4449165 10.846939 6.0833445 -8.348586 -10.971636 4.683569 -3.075238 -6.2957783 0.07988852 6.094508 4.5383487 -3.0157204 -1.7131743 5.291524 4.852859 9.346418 7.086945 2.3861156 -2.9754205 -5.0832725 2.663576 2.8201833 3.0241282 3.0215611 -2.5434816 -6.9315243 -4.276739 1.1635344 3.766658 -0.3448906 -2.6671913 4.017256 2.7822983 4.635815 3.913626 0.089702666 1.9562087 1.4767282 -2.0711768 3.5989325 2.0597441 -5.734636 -1.4212903 5.3494883 0.22787888 -1.1412338 1.7856162 -3.8961456 4.1363244 -10.503363 2.0950663 -4.467815 -0.33339292 -7.213974 4.6646876 -0.93105394 2.3460064 -7.096016 -2.119957 1.1592098 3.9799955 4.763088 -0.77412957 -0.6301878 -1.2004323 2.4348094 0.24225783 -0.376723 0.3201569 0.5709461 -4.079844 0.5422932 -1.6813532 -1.871664 3.18728 7.067549 1.1149526 -2.8012407 4.6804457 -1.6694307 2.8620548 5.8492293 -6.194788 1.0417923 -0.7823886 1.3642899 -6.478073 -0.66648996 -1.7853793 2.9836316 0.4631904 3.2046554 3.7860608 4.918103 -2.7917597 -5.419345 0.7506174 3.8551772 3.7526886 3.6037145 0.5581145 -1.8087281 -0.5937964 -0.7505378 -1.2875347 -4.4559913 -2.8747847 1.1606084 -0.8229593 6.139607 -2.0187736 2.383662 0.3167354 2.0495367 -1.9399785 8.425749 -4.013312 3.6127417 -2.3466077 -0.6145331 -6.45445 2.2641861 1.0814515 4.8826423 4.06048	Beta-Asp-Arg is a dipeptide consisting of an L-aspartyl residue attached to L-arginine via the beta-carboxy group. It is a tautomer of a beta-Asp-Arg zwitterion.
71627171	-0.6501664 2.1233149 -0.42140278 -4.11028 -2.3506503 -5.1865315 -2.1580114 3.0424323 -2.5937877 3.8601274 4.506912 -5.1412106 2.736613 3.4089322 2.9980037 -2.9880369 2.1488276 -0.08423771 -7.1055684 0.18021268 -2.8202791 -5.5168176 -1.6505393 -7.073928 -0.04098709 -0.5560037 2.27491 7.6278133 -2.9991076 -3.3103068 -2.266554 -2.8840861 2.6053672 1.1884114 1.4653187 3.8403168 0.7914391 2.8504438 0.99344456 2.9445572 -0.80138206 0.3782704 1.662584 -4.1908884 -2.779705 -0.09518218 3.7747033 -1.1626154 -1.2266859 4.2165713 6.196606 -0.5445912 3.9250073 5.474465 2.2418535 0.3297338 -2.5219376 -3.9754205 -1.9044142 -1.5828273 0.30860272 -2.1791565 -0.6385916 2.3922715 -3.1671376 2.0736601 1.7575765 -0.67770857 1.5595552 2.3391337 3.2248957 2.3583782 -4.6249313 -0.055896696 -2.1369615 -1.9889194 -5.0639358 2.2499313 3.6846676 1.7563926 -1.6414042 -3.8389285 -1.0707052 0.3947821 2.1248538 -1.1196413 -0.17728052 -0.26896405 3.2672377 -0.63089705 -0.788048 -0.8345022 1.8325677 1.611913 -0.04513192 1.1085756 3.0127962 -0.647447 -3.987738 -1.8753971 1.7182286 -3.5982428 -5.772966 -3.4641123 0.43349183 0.18471223 -0.7285851 -2.890767 2.5526044 1.6814101 -1.7180517 -1.6669471 -5.4954104 -1.0406753 2.7289534 -2.5216405 3.2255623 1.2187854 2.305354 5.539976 2.76902 -0.8100058 -0.31304204 -0.6042752 2.9164424 -5.9565244 4.4873247 5.968953 -0.32074332 2.6296983 4.648515 0.6031589 -7.435416 2.6176622 5.912849 2.4724684 -1.3892034 -0.7368965 8.765723 4.5662565 -3.0446122 -0.8858955 -2.0444326 5.2648454 7.2203226 -10.463608 -0.7179849 0.9931646 -5.083195 2.121596 2.3417504 -1.9210156 -9.81379 1.1823834 0.35871604 1.0689942 5.7203417 3.3742847 4.1747127 -4.224286 -6.727877 1.3812081 -1.0687107 -5.323149 3.5138419 -3.7990456 5.927373 4.47494 -3.8853972 -0.3534884 0.52022064 4.1624274 4.024202 0.7361949 0.15918645 -1.8758287 5.902449 4.5364304 -2.9621756 -2.7258234 5.3962364 -1.2412046 -6.3242693 -1.4228218 3.797789 -0.6605209 -5.9286995 2.008461 -0.32852754 1.2130823 4.786619 3.5801497 2.4216774 -0.9627725 -3.67356 0.86719584 3.6908672 0.43044394 0.0111727435 -0.5175362 -2.2672422 -4.9049788 1.8758807 3.2601893 -1.4852147 -1.1220239 2.1527426 -1.9300916 4.3291283 2.5025597 -1.9943466 3.54779 1.463883 -2.151715 4.447373 0.018345345 -2.6551163 -0.15104239 2.7640407 -1.6977644 1.581404 0.38410014 -5.700889 2.038611 -7.4029307 2.0042028 2.5546815 0.32343626 -1.211879 -1.2905252 2.0819194 5.1275153 -1.5551969 -3.2739558 0.15356703 0.19646549 0.49231103 -2.1981146 -1.2736539 -2.1017163 1.8882049 -0.8785967 -1.7170025 -1.3052942 0.51845616 -2.1877043 1.2238052 1.0724568 -2.9678452 2.2870462 2.5854223 3.9661295 0.122501135 0.72531307 -2.4213514 -1.2495925 3.2368522 -4.1653147 0.5679039 -4.526177 -0.24425216 -6.699687 -3.4869924 0.5648905 -4.7177453 2.1221764 0.7972309 2.2692091 2.0544727 0.61758345 -0.7217634 -0.29656488 2.367499 8.252248 4.7614555 -1.842843 1.6047955 2.6372123 -0.21602459 -0.34197152 -7.1286764 -0.08752096 -4.224683 1.2208139 3.89782 -3.0852244 2.6810446 0.66845906 5.400134 1.4013958 6.313363 1.3010173 4.2547517 -0.99869215 0.26464018 -3.8907566 1.84939 0.39264768 3.189054 2.994501	3-dimethylallyl-4-hydroxyphenylpyruvate(1-) is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-dimethylallyl-4-hydroxyphenylpyruvic acid.
57339277	2.19001 8.931044 -3.3114026 -14.527192 -5.8105974 -6.594133 -5.637543 8.892218 -5.9058557 13.410626 13.516041 -9.122385 9.571412 5.6880245 5.707072 -11.013421 6.919071 2.0351663 -23.258242 -7.590855 -1.2562873 -10.090348 -8.438871 -16.452808 -8.851442 -1.1497097 4.5997605 27.012548 -9.174699 -11.20672 -2.645022 -0.26653928 3.0557003 4.9230986 17.205564 9.120342 -0.35765493 10.923354 -0.43085176 -0.9142719 7.070911 -5.2806025 -2.0914466 -13.454043 -15.59019 6.0793605 1.0489628 3.078074 -2.4357936 9.182729 13.731013 -4.953766 14.374802 14.720086 10.951149 -6.049394 -4.5365186 -3.938795 -3.6861782 -13.038499 8.3345785 -12.833794 4.6258082 21.414316 -6.4323597 5.9863605 5.656667 -7.49831 14.854792 0.7914232 7.872895 8.456139 -19.735218 5.611521 -5.575406 2.8468683 -12.050059 6.5082455 7.3758492 -6.09425 -10.855409 -0.3745231 -4.3943615 6.9011426 2.44703 -0.91040397 5.305479 -1.5935024 15.167307 -4.845094 -3.0607135 4.9735184 15.832963 1.2944185 -1.0476351 0.46484274 11.163995 -0.8209342 8.100124 -1.4558046 7.986056 0.22673634 -13.561796 -8.715986 -8.810168 6.198286 -1.3368896 -2.4752958 9.621002 9.901126 -7.7048492 2.4938798 -19.85306 -2.7726076 -3.2144787 -6.6101675 -9.436385 5.6933374 9.938371 19.996056 16.754738 3.1627202 9.113818 6.387356 4.2551346 -26.775959 17.0011 17.84656 -3.7636359 15.994002 11.773489 -3.4323065 -16.58048 11.98312 18.021599 -4.3763804 -0.96702474 5.8631005 32.532784 14.972926 -12.487445 -0.23850544 -2.680058 12.323424 13.656671 -40.261147 -4.656126 9.488764 -24.777102 4.618461 -6.4840837 0.07567768 -26.504913 10.834086 5.6678815 -1.2428792 12.556053 23.395575 29.33517 -11.362448 -25.087803 6.160678 -6.8955517 -15.800339 6.7698517 -2.2426775 6.686797 16.112429 -13.288011 5.584582 8.9161 18.672598 -0.7811583 4.25234 -10.635073 -5.8707557 23.387972 15.0907955 -9.649223 -11.513603 -0.14047988 0.44112206 -14.099851 -1.1740052 16.000414 6.2038727 -6.252594 1.0286875 1.7145919 3.97703 1.692314 23.469128 7.27035 -7.060526 2.3825648 3.842461 12.041871 1.9500139 2.1259549 7.265179 -4.27654 0.5353363 9.607728 9.577296 0.113791615 -3.7764235 3.7652798 -6.549617 4.8938975 2.9178483 -9.851949 5.582482 0.5710889 -15.792637 5.883583 -3.2018337 3.7267697 -0.46711242 17.19495 -4.0586348 -1.737796 15.722065 -11.295429 9.43474 -23.742897 8.499207 -7.646804 5.908954 -1.9633032 5.040291 2.7910717 5.6849756 -8.335139 -10.840437 5.8840914 1.2943033 9.327496 -9.291051 -9.372578 -14.09623 -1.6389315 7.0305142 1.3317525 -7.8384347 0.3664989 6.312272 -1.7562128 -1.0559585 -5.141967 15.291169 6.016781 -0.7697727 1.556738 1.9528813 2.6658444 -5.550883 9.3985195 -13.612575 -5.6861243 -3.4426913 -2.4688776 -18.067703 -6.2551813 -0.72919977 3.4297981 10.298876 7.9117656 4.2509933 8.604938 -6.7724743 -7.6015754 -3.3103771 7.192246 3.018306 4.287106 16.607676 -2.432011 -2.4386187 8.562896 0.5325541 -15.779337 14.036169 -12.052285 -3.5012982 13.326091 -3.4745374 -1.3714592 -3.3216965 18.274832 12.247852 14.374933 4.398108 11.750866 2.7576902 0.4838636 -11.898997 1.7518073 8.296593 6.0921006 5.6527443	3-heptaprenyl-sn-glycero-1-phosphate is a prenylglycerol phosphate that consists of 1-phosphoglycerol having a heptaprenyl group attached at position 3. It is a conjugate acid of a 3-heptaprenyl-sn-glycero-1-phosphate(2-).
11142672	9.3671875 7.635558 0.562116 -7.552416 -7.6016483 -5.4658155 -10.430114 1.1250147 -8.851486 10.565249 18.87227 -7.591619 9.554696 10.358486 6.0787234 -7.923268 11.97704 -0.027504776 -13.045111 3.7035565 -0.1540228 -8.040026 -5.268123 -6.788243 -10.369084 0.55796087 9.265917 19.968292 -3.334836 -10.826552 -1.8241289 1.9793481 -3.380446 4.6195836 16.767805 6.037592 5.006276 -0.57378614 2.6356232 1.6875529 2.6676269 -0.13251114 5.879918 -5.0039034 -0.17683977 5.843164 0.3504246 -3.7905595 -1.0053053 -3.6066132 9.692877 0.06873183 -0.108146906 3.1740277 -0.51606405 2.653769 -4.7564874 3.1405427 1.6271845 -3.0461223 6.6262555 -0.9220687 -3.715008 9.011481 -3.268088 4.0173335 3.1506004 3.1454098 5.9784393 -10.116321 8.465625 -0.16382 -12.819466 -2.9742808 -2.9767463 -2.710802 -9.267272 10.120106 7.2042637 7.45223 -4.865146 -0.70354116 -0.3950621 12.23899 0.7730758 -2.793448 -7.1670218 -7.6153 10.184669 -4.124591 1.3654509 0.006066084 5.4900866 3.6657364 -2.2225015 3.449894 0.4265325 -0.3857668 -5.320797 0.053468373 5.889478 -9.5260315 -6.1402116 -1.1432023 -1.5457319 6.2324224 -4.116762 -4.019819 3.0568686 3.4391553 -4.0625157 4.042761 -11.005724 -9.1816225 1.4546108 -5.847536 -5.0272627 6.6456523 5.2533417 12.509799 7.587246 -1.4678392 10.644085 0.2542729 7.689511 -15.215065 10.054657 4.811002 -2.5073044 7.829013 2.1256661 -1.3130013 -12.263356 4.183337 7.243411 -1.8158013 -0.29017672 -1.8965133 14.923635 11.39954 -1.4389206 0.493674 1.2615293 6.239495 5.253019 -19.034838 -8.57289 6.7289953 -4.143498 -5.5537987 -8.139423 -1.5705168 -10.752369 5.614699 8.225141 -7.450219 -3.6472714 7.2257648 11.02767 -6.282886 -7.4501157 9.27389 0.44784278 -5.746093 2.1228857 2.5643647 2.2536144 11.729912 -5.6097775 -1.6010668 -0.65247285 12.829553 -2.0590458 6.1517053 -5.85476 0.7287433 5.617145 5.659911 -1.5806872 -0.35718876 2.6241486 -0.2581059 -10.783836 -2.3727648 0.35215247 -0.31337428 -11.570371 2.313471 -3.5871277 -0.26390797 6.3578396 8.771264 7.1981096 -5.7774286 7.9380364 6.0588436 11.615426 -6.257309 6.6807785 5.3795605 6.3483243 3.2995698 1.0816433 4.135483 -2.5012085 -0.9763423 5.3053417 -6.5815935 7.400198 -2.251856 -1.1313428 4.817695 5.4260435 -3.7021334 6.959527 -4.425306 3.8777235 -6.4001946 1.8818562 2.3561296 3.626815 6.0225067 -8.03051 0.29988712 -5.154644 4.1270475 -1.0435932 0.6825575 1.4157797 6.130544 -0.04103771 4.787315 2.820646 -6.1228743 2.1356275 -4.0674243 -3.2338424 -7.506149 -5.0749507 -12.369586 -5.5463166 0.8693363 -2.3146963 -3.7462902 -4.445128 6.3049335 -3.4852335 4.23906 -5.4435177 4.8276396 2.0121975 3.6062663 1.7436571 0.6227273 0.29695386 -2.457058 6.5787473 0.53610516 -1.6345137 -5.3837905 -2.1755657 -4.4553676 -8.503574 -1.7803783 -6.7352653 6.028692 8.89942 2.6225893 6.0945535 -1.367376 -3.5361803 -4.396301 1.0638205 6.802462 -5.174279 2.5629594 -0.16760819 8.8766 2.3561687 -3.1770272 -14.164824 10.274974 -4.4951715 0.78428394 1.5482998 1.2289459 -3.198865 1.723265 6.553292 9.053455 4.6976295 3.6910813 2.436238 3.260729 -4.4488335 -4.884648 -0.85569865 3.6759086 2.751974 3.4512315	12'-apo-beta-carotenal is an apo carotenoid C25 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 12'-position. It is an enal and an apo carotenoid C25 terpenoid.
69410	0.6490145 2.218556 0.04663171 -2.9804437 -1.7263925 -3.1494417 -1.6351776 0.78084683 0.69891834 1.8275039 2.0214903 -0.99763167 0.2788055 -0.6672942 -0.43705824 -1.5654714 0.74186957 0.7404448 -4.5146756 -0.3053374 0.22103035 -2.373829 -0.9326787 -3.5006955 -2.0105853 -1.2334564 0.5920683 4.7656975 -1.3781093 -2.4443538 0.7844755 -2.2109892 -0.984872 1.6051062 3.2397878 1.23944 -0.99761575 4.966833 0.56234425 0.6659812 -0.41955304 2.1081855 0.058353625 -2.9784715 -2.3605366 -1.2271988 -0.67392373 1.727018 0.31665152 3.6737127 4.009422 -0.7593348 1.464457 1.8495481 2.2400603 -2.0340614 0.17826965 -0.9844918 -0.27697808 -1.207205 -0.68638194 -2.0493252 0.51235586 3.8665497 -0.79640996 2.0810833 1.9503447 -2.1055648 2.045908 1.1948383 0.79220235 1.2705375 -3.4160802 1.8558482 -1.6322699 -0.09094958 -4.3379397 2.7524211 0.70115596 1.299068 -3.9928353 -1.4005333 -0.9102205 1.9962115 1.5685871 -1.2751658 0.84966743 1.4777683 5.9680877 -1.689786 -0.66228575 1.3629652 0.7899971 1.6032212 -0.89589137 -1.0772051 3.157939 -1.1465385 1.9990177 0.5553789 2.643582 0.0136301 -1.7602726 -1.3142006 -3.6881628 0.7756378 -0.3575518 -2.407437 0.47254443 4.3332095 -1.6312263 0.36190563 -3.9075048 0.025925323 2.5429993 -0.611307 0.16497916 2.6712663 1.1241484 3.5972056 1.797893 0.6575644 -0.7402687 -0.83319783 0.44720614 -6.594817 4.5834055 4.3153524 0.6629338 4.1279764 3.8504329 -1.3431773 -3.8668826 3.927003 3.8102884 1.6795024 0.7028138 2.323584 7.1884494 2.6998327 -2.6604838 -0.16733801 -2.3378954 1.8147194 4.635716 -8.271027 -1.5544553 4.2783065 -3.212174 0.48007876 0.6646443 1.0242344 -2.998852 1.1862236 -0.3952181 1.621465 3.302594 3.798566 6.309869 -1.8369253 -6.1985745 0.46828926 -2.055322 -3.6108115 1.8643569 -1.0174543 4.5730906 4.5517097 -5.256883 3.0443547 3.9567225 5.399743 0.8446984 1.8999777 -1.242842 -1.6595342 5.8828125 5.1493196 -4.106994 -4.555589 0.31836465 0.19879046 -3.9896379 0.36004984 0.6363473 1.287205 -1.9715915 2.0217347 0.13597545 1.795806 2.178925 4.76297 1.1314129 0.2658632 0.90843564 -0.9161369 2.8340616 2.4100237 1.2514511 1.5882046 -4.0312414 -0.65637624 0.5420301 3.835035 -0.21534346 -1.7754763 0.8394624 1.4465494 0.38805738 2.1407118 -1.7619135 -2.0510375 0.74755824 -4.0843678 0.48096216 2.4103904 -2.1334755 -0.6529971 3.4134088 2.0794861 -0.40805006 3.1593275 -3.617671 2.1714113 -5.2583475 0.87485003 -1.1403898 2.067309 -1.4014302 2.1758556 1.0694253 2.296799 -1.9421477 -2.3280776 0.3564712 2.0339391 3.5910406 -0.2846785 -3.2886665 -1.1632122 1.3600428 1.7997417 0.86632615 -1.1880603 0.74266016 -0.41971603 1.474195 0.7111815 -1.2623519 0.78029394 1.8616613 0.4619316 0.30079842 0.0818418 -0.42143124 -0.7620648 0.7041341 -2.6473646 -0.32592562 -0.8490064 0.57672495 -2.3722522 -0.42536023 -2.7129674 1.2285299 0.6035301 -1.5016348 0.10916069 1.0032818 -2.054042 -1.7923642 -1.68215 2.2335727 2.934235 1.8524916 2.5354815 -2.195842 -2.8520312 1.3308103 0.45991743 -2.9308934 0.07691583 -1.2134897 -0.98228395 2.5732002 -0.17110834 1.7736939 -1.3005172 2.701648 1.9307175 4.0949283 1.0439827 3.6599886 -1.3236831 2.206325 -4.9283094 0.18018496 -0.53093076 1.8125315 2.5188944	1,4-diacetoxybutane is an acetate ester obtained by the formal condensation of the two hydroxy groups of butane-1,4-diol with two molecules of acetic acid It has a role as a metabolite. It derives from a butane-1,4-diol.
91666412	3.8997808 6.8889685 -0.38721493 -3.9103389 -2.6210876 -5.1074777 -6.5489345 3.2705455 -6.426904 8.288649 7.6759267 -5.579081 3.5360153 4.364573 2.140274 -5.2269864 4.1652303 4.7501073 -9.970915 1.5950521 -3.8014138 -4.971087 -1.872633 -7.6610193 -2.7863922 4.4801645 2.0990133 10.470737 -3.1165645 -7.306876 -2.0376353 -5.5309777 -1.3893529 5.4193892 10.094767 5.2985578 -0.88311213 7.4582253 -0.3594388 4.3115873 0.7223371 -5.8572164 2.767745 -2.9227173 -6.2490673 1.5844632 0.10292663 0.17095509 -1.9685061 2.67829 8.271641 2.8401124 7.2402925 5.462816 1.0217227 -3.545558 -0.9626797 -2.8663812 0.39476028 -3.0863516 1.776525 -6.0209136 -3.0112896 7.3773346 2.218759 1.0752894 1.6878957 0.71919525 3.5832806 -6.190033 4.0175567 0.18391787 -4.947581 0.11049746 -1.2746391 -0.23768619 -2.5703142 7.2719502 3.0275187 3.0777261 -2.4884999 -1.6783476 2.2430556 7.2491693 1.5251291 -0.93386286 -0.732042 -0.25416112 8.188816 -6.7157483 2.3436472 3.903849 5.816571 -1.9501619 -2.55125 0.53810906 -0.53822184 0.20884904 0.079227954 1.214644 1.4716508 -0.9291807 -6.252702 -1.3338559 -3.5118036 4.3697324 0.7687076 -1.6536134 2.7178319 5.053867 -4.919959 0.41198087 -9.12141 -3.8861773 0.33575195 1.0119842 -2.7558808 3.0851448 5.691152 7.6436744 10.448154 -1.1165016 0.16696844 -0.72174567 6.4883876 -14.501654 8.501591 8.898979 -2.4755282 7.7439857 9.907966 -4.6969886 -4.583501 1.3861804 7.7794857 -1.2119638 3.4941716 1.3368572 9.003348 4.971191 -2.5698638 0.14381038 1.3113669 5.6862755 8.371276 -9.971143 -3.611772 6.294192 -5.9207315 -1.1285976 0.75931793 -3.2741818 -10.96824 1.4879603 -1.939767 -0.86683303 2.5620587 5.9188766 9.7648 -3.0920694 -8.985508 5.6731343 -2.3880787 -5.599318 7.4292984 -1.6646885 3.6926568 7.9497757 -5.207733 3.9284718 0.8315299 6.864501 0.33341408 2.4251218 -0.08222228 0.46937475 7.600109 2.1552112 -4.1381693 -2.8441656 3.2058349 2.849302 -5.7796054 -1.4525173 5.0079904 0.699348 -6.209225 1.6454462 2.223757 5.2425394 3.2822132 9.790372 0.39294505 -0.7546716 -0.43739134 3.4282713 5.989129 3.6389341 4.132569 2.3648925 -1.7729714 -2.6410158 1.9238116 2.404762 1.4321623 -2.4968462 1.6226168 -5.2814975 3.0197825 -1.0630478 -3.1253128 4.0716906 5.8945017 -6.9673333 4.2376018 -4.0563817 -2.099306 -4.9322886 4.0202017 -3.9731936 -1.3270667 3.816711 -5.1922865 3.695558 -12.691559 1.1555567 -3.2110453 -2.1471243 -3.3707001 1.79524 3.6601775 3.2118273 0.98122257 -5.0069056 1.5221953 -0.7817511 8.068589 -3.7783532 -4.146992 -6.1126943 -3.0675385 -3.6026866 -1.5796674 -2.0872397 -0.36384052 2.1548398 0.5300895 0.63643306 -5.0809393 5.303907 7.622317 2.276694 -1.4308472 2.311733 3.3180368 -3.0621164 9.435619 -3.5841465 -6.2167683 -5.8241854 2.2289715 -5.2155747 -4.087627 -1.9904269 -0.9543575 1.9539914 4.5559177 -4.0940585 5.7357926 -0.53756434 -3.9927313 -1.7543484 1.1685755 4.1382747 0.17367381 7.553836 1.0446641 1.7498552 4.4873223 -5.2579713 -7.9732947 2.7677329 -3.3005335 0.96197796 6.890529 3.70804 -0.2070072 -1.9155929 6.397286 6.3815646 3.8667595 2.926935 5.6147866 -0.59976107 2.8417342 -3.1708562 4.925731 0.6637579 1.4131032 3.796874	15-deoxy-Delta(12,14)-prostaglandin J2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 15-deoxy-Delta(12,14)-prostaglandin J2. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-deoxy-Delta(12,14)-prostaglandin J2.
70698378	-6.1738057 16.565815 5.9364395 -6.3292303 -8.087903 -36.337177 2.6903493 -1.1753025 16.202667 8.718488 5.244183 -9.408676 -13.832058 4.8500676 5.0973854 0.17941289 11.120583 -13.946412 -40.882153 22.225271 -12.184887 -35.381985 -22.272879 -11.893309 -11.718107 6.1625085 11.053744 14.967288 1.6926632 -16.244877 7.0850224 -12.115891 1.6832716 19.1909 26.699984 6.4618955 -10.213036 20.359283 0.3656959 2.6765368 -19.642305 12.489637 4.1463094 -1.2642366 -9.318739 -0.33855337 -1.9607099 14.905022 -10.466797 34.55397 18.667118 -4.308814 17.648035 8.907089 23.225727 4.0324044 -1.7024254 25.460005 -5.5188437 -6.422903 14.717745 -16.043285 7.289474 19.666525 -15.20935 -1.019484 16.35709 5.749301 0.475706 -10.645321 2.2079592 9.41618 -25.393959 3.5315514 -1.1860062 -8.3252945 -27.71993 18.218903 3.9641178 8.297314 -22.146446 -16.572346 -8.973923 8.605852 13.864128 -11.803901 14.653481 7.0304427 20.393808 -1.5312985 -1.3112533 -1.9701622 -0.7366755 12.613389 -4.337406 4.9560914 16.343306 1.8595968 -7.262126 -8.51041 20.477835 -3.9687383 -26.744804 -7.906559 14.1224575 1.8335112 -11.016567 5.1581855 0.9941322 15.166891 -14.186507 4.36899 0.08527784 -2.0534785 27.810678 -17.08518 -9.0182495 13.960418 19.015917 15.186736 10.496542 7.470328 -20.90826 -7.300742 17.069756 -29.31647 27.682827 23.285686 -20.582388 16.245787 1.1803434 15.466031 -33.305668 30.128061 40.254677 1.0658649 3.6541429 -4.5448947 41.28639 23.051743 -11.836853 -3.2824893 3.6161432 13.037303 37.729332 -25.527964 -13.388845 29.895447 -17.961079 1.6838758 6.090581 11.167708 -24.291386 9.265085 8.37551 8.0671215 35.251194 21.146784 35.548058 -10.158246 -33.8511 -3.3004494 -18.950603 -2.8468242 6.047042 -6.9605174 48.2354 12.434051 -24.261328 2.6359093 12.718293 19.862522 18.826542 -5.0357895 -8.665737 1.9238745 36.892197 32.81498 -10.082705 -7.0151253 -16.043417 -1.686035 -22.302492 8.567272 5.3360343 -0.323501 0.47645926 -8.069873 11.35588 1.6504565 17.809908 12.633875 8.820557 5.066418 4.779047 13.888771 12.887745 4.8390965 7.0364494 1.8215369 -1.8111618 1.6850379 11.268389 22.808117 10.593554 -2.7895298 3.89774 -2.8841739 2.7093008 12.519631 10.636058 -3.7373343 -10.906883 -2.9294653 -2.4884171 15.054526 -9.028285 -3.7064924 13.904096 -5.8484135 0.089278765 4.8043942 -6.9608965 21.93216 -17.629232 -13.115248 -16.09937 14.526587 -0.5055154 15.162837 1.8817997 6.524644 0.14429033 -0.6797435 2.524575 -0.98368967 14.467463 1.3855077 -28.539745 -18.234936 -0.5248175 1.1002823 -2.4697263 -5.6000175 16.591616 -1.0515168 -0.93766904 -9.599112 -9.394773 -1.5078638 13.370432 7.398763 -9.5054035 13.243021 7.243803 10.420681 4.728455 -21.791422 -8.231279 6.426374 -10.223279 -14.05483 3.7783313 -1.6134504 3.3640764 -5.3100567 13.630749 9.809703 22.053444 -10.6237545 4.1650734 3.3676271 -2.5867865 4.381473 27.736198 25.144424 -6.993313 -11.90163 9.453909 11.157817 -4.033367 1.8467152 6.954038 2.9813979 18.912361 -15.361984 -11.832239 -1.7719696 21.668924 3.5374784 17.885475 -20.10073 37.181736 -9.2572975 1.8544495 -36.33427 -7.4306993 -7.99694 18.454897 12.239489	Alpha-Neup5Ac-(2->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)]-D-GalpNAc is a branched amino tetrasaccharide consisting of a linear sequence of alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-galactosamine residues linked (2->3) and (1->6), to the N-acetyl-D-galactosamine residue of which is also linked (2->6) another alpha-neuraminyl residue. It has a role as an epitope. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
11966159	4.757026 20.55772 2.9599473 -5.779223 6.6921983 -25.095907 -2.3345368 14.21559 5.914994 12.22768 13.62987 -14.684311 -1.6545634 9.376655 5.309678 -7.5940104 6.898919 -2.2361734 -33.915558 15.700279 -19.809475 -18.037823 -19.331596 -14.770391 -16.232616 5.8878202 3.827168 17.227644 -6.533359 -14.0275755 0.48174962 0.36112463 3.4819722 15.70591 19.320915 7.0311084 3.5631552 17.321291 0.37735105 2.684634 -12.512142 2.6519172 -5.7778172 -7.8438907 -19.437222 -0.5049566 7.5756545 0.1929995 -2.0360565 10.286766 19.607828 -0.5486925 10.820044 10.189772 17.584398 -4.297528 3.2490551 -0.697112 -8.548835 -13.985598 4.104347 -12.0085125 13.254468 16.545273 -7.303903 -0.2654836 6.926446 3.277435 3.9574857 4.871033 0.48229933 9.2265835 -21.751167 8.212391 -1.0755626 2.7222495 -18.135855 9.209678 5.363088 8.046386 -8.763708 -9.143857 -1.5241623 9.155897 2.4743106 -3.8647816 12.354139 6.2944717 15.915012 -9.625809 -5.9217753 -3.148491 6.037359 4.648479 -6.338111 0.62156516 14.0639105 -2.3312979 4.7683086 2.351711 10.431219 8.466365 -11.074661 -2.2981431 0.027502574 -4.083722 1.1371669 0.27016348 6.092878 20.552444 -17.456987 -5.998019 -12.263257 -2.0216198 13.9911585 -3.2768705 -1.6265064 2.2497358 12.391468 12.993425 15.357001 -1.6171147 -25.688982 0.14262107 10.09771 -19.996962 29.004528 15.001402 -4.414296 19.163898 13.538224 1.7491124 -17.843586 19.4699 26.325012 -0.120266065 6.1615086 0.5246764 27.110777 15.850394 -1.1438172 -5.861446 4.0715256 16.182127 27.429321 -22.352503 -6.6955943 25.690784 -23.80144 4.14961 16.552973 -0.12373248 -23.980753 4.582593 -7.3168125 6.039989 20.088282 20.471855 22.470108 -12.585696 -13.141154 0.54564625 -21.961794 -9.752917 7.4062676 -12.083219 31.36709 11.099558 -14.466979 -3.3497775 5.464856 11.630627 13.268371 -6.2561975 1.426738 -6.802977 24.58926 9.51733 -2.4601207 -4.6390433 2.1008835 -3.548112 -6.77544 -2.4996293 16.018112 1.9829313 -1.9742202 -4.3035645 3.4277859 -1.6211498 16.885582 11.306792 4.0382433 -5.986971 -5.0298357 7.5168858 2.753661 -3.6345434 -2.7265003 -2.8405924 -8.014801 -10.75338 12.552496 15.665476 3.1928406 4.1439595 2.7255087 -3.5792203 12.57197 13.166758 5.6649537 4.401748 -0.69472176 5.1610146 0.6702087 13.154435 -5.543692 9.600726 12.323955 -0.79749405 -3.690544 -9.521351 -7.7420754 8.254798 -16.374702 -9.952658 -6.422796 1.9875162 1.2090127 -1.6233729 0.13703 13.637121 -7.588102 -5.4245105 -0.10742518 2.2807553 17.22898 -3.7652268 -2.9571931 -5.6175866 6.0414267 1.1132628 -1.0526667 -4.906352 12.232479 -2.9015303 0.14937033 -9.135621 -3.8420048 -2.442655 14.362504 8.589874 5.218864 1.0453275 -3.1338813 8.964725 4.261306 -20.708685 -4.1106915 -1.3799754 -3.6278484 -9.379856 -4.3444886 -1.9729862 7.0058613 -3.3763065 9.457986 3.9864826 8.504423 -6.352108 -0.31668544 6.0394874 12.627847 -2.7016451 23.285862 4.3304076 -2.7257414 -13.054993 -0.9155391 1.814063 1.2917228 -6.8844333 -7.831952 1.8489444 12.50439 -10.919334 0.0031074733 -5.804863 8.605118 -6.901562 14.602155 -5.161317 14.923067 -7.4027605 1.5698078 -18.598715 -3.3176415 8.837395 6.309549 7.1324873	3-aminobutyryl-CoA is an aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-aminobutanoic acid. It derives from a butyryl-CoA and a 3-aminobutanoic acid. It is a conjugate acid of a 3-aminobutyryl-CoA(3-).
20997	0.33595538 8.326966 -2.4800673 -6.38806 -0.4274522 -8.879581 -7.9528475 3.0635273 -2.022638 1.292277 8.34265 -6.241379 -0.012882233 7.7566075 2.7326624 -1.7978948 6.372598 1.356833 -13.294427 6.2462325 -6.1942434 -6.124146 -1.5436981 -6.3787346 -1.2972181 -1.5338478 0.68111306 9.690349 -2.2201667 -6.1427307 0.19393075 -5.0387616 2.764578 5.8638515 3.0401244 4.937308 3.2269404 3.6828022 0.30832368 0.7689512 -3.823985 1.9111466 1.7333045 -7.106731 -3.312936 -5.5634127 6.1523075 -3.7416234 -0.2871846 7.3186617 8.520291 1.0137779 4.6421747 4.8686604 1.6286898 1.0564674 -3.206757 -4.0243087 -5.4194765 0.46315658 -1.4654336 -2.0803385 0.1296277 6.417666 -2.4523613 3.7886722 2.7925751 4.0908084 0.2601012 4.7202196 0.035424575 2.311772 -4.6421723 0.65280634 -2.131598 -1.7373745 -6.2990246 8.959165 7.335863 10.545107 -3.3269885 -3.7129269 1.190199 3.2540822 0.8821072 -3.5117512 0.87157047 -1.7228426 11.395833 -3.0128868 -0.6485427 -3.3708594 -2.2790816 2.9026952 -0.7455277 2.7540095 0.69171053 1.3913251 -5.4108562 -0.114657514 1.0771487 -5.3562193 -8.444945 -3.8512897 3.9171383 0.7104263 -0.53543216 -4.586527 -0.6714195 2.587995 -4.1667337 -5.778123 -4.9136558 -1.1156001 6.139956 -4.315483 2.5302615 2.3464284 3.0293148 6.7757134 3.9687343 -1.6951644 -5.936467 -2.8447046 9.664389 -9.102836 9.852087 7.4447656 -0.49709556 3.5525875 8.697495 1.0216601 -11.816676 7.890455 11.317628 4.1046934 -1.7466203 -3.2519841 5.5503716 7.250323 -2.0245097 -2.6216903 -2.3364537 4.9214168 10.157199 -10.169507 -2.434199 4.370948 -9.204811 1.4529123 8.4898205 -3.6449544 -14.30245 3.7195213 -2.1225374 -1.0515777 8.357798 1.2189604 1.9412843 -8.891279 -7.1781344 0.4676582 -5.440353 -5.346849 4.7509003 -6.1555386 16.660831 6.7033887 -7.1548796 -3.7763999 -1.4414089 3.5151715 6.7387276 -0.25693142 0.59600997 -4.4528627 7.385048 3.8393757 -7.375563 -2.5752296 7.169656 -0.48272225 -8.513449 -0.36769915 5.075722 0.0065595806 -7.387514 5.27067 0.65066206 2.513015 6.7308455 3.2018044 0.79679495 -2.5274496 -5.6063247 -2.7058241 4.4250617 -1.1486667 -0.39393896 -0.13250175 -0.5286236 -10.954615 2.0590038 6.675925 -0.10953924 0.80033183 1.3899612 -0.82804453 6.342214 3.9993968 -1.7163334 5.3915014 3.1402583 -2.1965861 4.0636125 3.461517 -4.160315 0.35636628 0.052590072 -0.99603295 2.8331995 -6.6091914 -7.0112944 0.35177553 -9.476714 -0.13171726 3.9190261 -3.7022228 -0.49992132 -2.203002 4.5770755 7.426643 1.9030387 -2.7642343 -1.5599895 2.43257 1.1858405 0.2052048 -0.8661779 -0.3647557 0.6373383 -6.0926943 -4.3599997 0.29252264 0.60060656 -4.4495068 4.399656 0.5808295 -5.3776393 0.4204736 4.9492583 7.785299 3.2570095 0.06587298 -4.8616753 -1.429311 7.123301 -5.1758595 2.4171999 -5.2795696 -0.3557085 -3.611347 -6.0305123 1.0265158 -6.069016 -0.9579115 -0.6050533 1.5365964 4.4085593 4.200226 3.1486309 -3.9086754 3.0641527 10.648738 11.8402195 -5.833305 2.3431954 5.0064764 -1.2527015 -1.1881438 -12.988502 -6.595572 -5.7536974 9.863274 6.949388 -2.5667086 3.373265 -2.6369417 7.6558747 -0.5766845 4.8744607 1.1199689 8.8775835 -4.9729414 2.2993178 -7.519914 3.6739056 -0.9250922 0.17166595 6.3636312	Ochratoxin C is a phenylalanine derivative that is the ethyl ester of ochratoxin A. It has a role as an Aspergillus metabolite, a Penicillium metabolite and a mycotoxin. It is an alpha-amino acid ester, a phenylalanine derivative and a member of isochromanes. It derives from an ochratoxin A.
11103504	-0.22017449 7.73426 -0.3821568 -9.47198 -4.668024 -12.905052 -9.709738 0.7026597 -8.9172945 3.4631374 15.673341 -14.728623 4.309635 5.752489 1.7233989 -2.8403986 0.23396838 -1.8214933 -19.245317 7.484564 -9.833219 -8.336371 0.5636921 -12.745045 -6.651352 1.6637818 4.796668 16.053623 -5.572895 -9.985988 0.818593 -7.9854255 -1.2131709 10.588663 9.324105 8.687271 -0.4221272 6.002938 -0.6818738 5.478119 -2.597273 -1.0666536 -3.5577495 -8.111137 -5.7784457 -3.2805617 4.1588345 -2.325063 -0.9338944 9.447852 12.051864 2.3993888 3.4738023 5.6116886 3.8933122 0.8741746 -0.18349276 -0.50916517 -2.9550629 -5.3585963 -3.2085032 -8.977789 4.586837 13.933813 -1.8227401 3.1319246 6.804389 2.1149442 1.2803531 0.11805816 3.007434 8.459362 -10.446378 0.38692892 -6.7005367 -1.5799825 -11.132799 9.027336 6.2952867 11.634132 -5.7412963 -3.0149422 -0.89177245 6.9231205 3.9326527 -7.6889215 -0.70330375 0.3965832 17.627153 -2.0497494 -2.416508 -4.6762815 2.3937407 4.5128436 0.44538578 6.5924234 1.2792561 2.262647 -5.496675 2.2788062 7.9196777 -2.7039418 -7.590132 -6.376458 -0.5742396 -0.26358563 -3.9911888 -0.5861631 -0.8410198 5.501069 -4.6264715 -9.062115 -13.966389 -3.3932507 4.079289 -2.2936885 0.2652304 8.643444 3.4866614 8.861318 7.123743 -0.4126435 -4.126792 -0.42858398 6.617881 -13.144644 13.182397 13.009686 -3.4097068 3.5175695 11.2607765 -0.92001504 -13.494372 8.052356 9.556189 -0.44081023 -3.7764134 -1.3632154 15.192338 3.636737 -5.108846 -0.5517328 -3.5518808 5.1812587 13.042553 -20.776434 -3.3754535 5.275896 -6.147135 0.6287505 0.9973094 -2.1700988 -15.918495 7.236484 3.2083094 0.5113356 5.927385 6.823343 8.295422 -8.643636 -10.213924 2.2274678 -1.9477788 -9.381016 7.5925746 -2.4349296 15.056189 9.556138 -7.5880237 0.48104936 -1.783568 13.44249 3.5261276 2.0473807 -4.0976486 -3.5073178 14.413241 8.671571 -10.429873 -13.060652 4.6176834 -0.89694905 -10.944966 0.7127964 7.020245 0.75724304 -8.772956 3.2630167 3.0906277 6.21517 6.88505 9.152092 2.907681 -4.9157195 0.95206714 0.24207568 8.861074 0.42459586 2.0238633 -0.7408795 0.030000843 -1.8178015 4.2435884 5.736704 0.9879005 -2.9330823 0.80136913 -1.3915598 8.490753 0.71040803 0.35814965 0.7808915 4.574787 -2.1815166 3.0762925 4.1058755 -5.5061183 0.63775384 4.6736665 -1.5397531 1.0472392 -0.47569385 -7.0072255 2.6358752 -15.0613165 4.266689 -0.45375746 1.2846887 -5.822291 5.4892316 5.967591 10.222396 -3.002354 -5.418637 4.0546637 -2.3011296 2.19721 -2.7740352 -6.6171308 -3.3846323 -1.3810427 0.8475125 4.629423 -2.821187 3.8178294 0.47179013 -1.4376265 -2.469836 -7.5673804 3.3092937 4.946621 5.5238156 1.5847571 3.5074012 -2.8854992 -3.0136409 5.559835 -1.7350347 -0.42136896 -0.8061679 2.7890215 -6.0145054 -7.1352615 -1.6602275 -1.3388426 4.70964 3.9513373 1.7034162 7.2797008 -1.5899655 1.3838332 -9.180738 -1.3391416 6.120117 9.698649 0.45509526 1.9637529 4.2262206 3.2619991 -1.2528005 -11.834694 0.8723016 -4.897083 8.596121 11.264551 2.2111104 1.7229991 0.76934946 6.6196814 3.8273864 8.050515 3.9409986 7.9474406 -10.555128 -0.18638654 -10.517042 -1.0528992 2.8007534 3.1995795 6.324422	Chondrochloren B is a monocarboxylic acid amide with formula C28H42ClNO7, that is produced by Chondromyces crocatus and exhibits antibiotic properties. It has a role as an antimicrobial agent and a bacterial metabolite. It is a diol, an enone, an ether, a monocarboxylic acid amide, a member of phenols, a secondary alcohol and a member of monochlorobenzenes.
6919	-0.38527644 2.2671196 -0.9233922 -1.3143504 -0.5611415 -3.0387442 -2.824919 1.8453045 -1.1091704 1.406418 1.0539904 -1.5938268 -0.3275199 0.7568703 1.4059387 -1.5973978 1.5224084 -0.41285986 -3.6484315 2.176282 -1.5251786 -2.4114914 -1.2515374 -2.252275 -0.2687893 -0.83496493 -0.24716944 1.740405 -1.2407668 -2.7583652 -0.5760858 -0.34880814 1.0185405 1.806735 0.8489522 2.2669127 0.9435983 1.5853602 0.050197415 0.96719736 -1.3195972 2.1332989 1.165842 -1.3686708 -0.253729 -1.0931113 2.1688766 -1.1798387 -1.3120518 1.6269575 3.3258648 0.20474805 1.4199823 1.3845915 0.010982085 0.035221636 -1.5275978 -2.1378405 -1.3312552 0.13102654 0.5709651 -1.6360036 -0.03454791 1.344173 -1.3190298 1.9523 0.7659162 0.52731305 0.33611214 1.198054 0.46518084 0.9783454 -0.89710724 0.16743189 -1.5992358 -1.2331089 -2.0336258 2.1620514 1.100404 2.409947 -0.034360647 -1.8504604 0.83801615 0.24988152 0.2388418 -0.8966018 -0.23374626 0.23591393 2.1941442 -0.19724944 -0.9603429 -1.8002094 0.086192146 1.3413308 0.155835 -0.01436976 0.085265696 -0.36359432 -1.7593983 -0.4950207 -1.3836689 -2.0526662 -1.8916254 -1.5424778 1.3211377 0.36966974 -0.15559602 -1.8917534 0.605852 -0.814656 -0.19012898 -0.87841636 -1.9710995 -0.81249833 1.9857088 -1.6801739 0.6987091 0.7578711 0.6168747 2.3674173 0.67488164 -0.5740828 -1.3079449 -1.1083771 2.191255 -2.2508354 1.9968383 1.6773958 -0.18147609 0.5793637 1.7100204 1.2795317 -2.2578933 2.2755125 2.670951 1.0917044 -0.7380778 -1.7655762 1.4552668 2.3788092 -0.58485335 -0.5756686 -0.63737077 1.6967592 4.1050262 -3.087167 -0.24000494 1.1497371 -2.3304062 0.119135186 2.5877519 -1.6478306 -3.218632 0.5163291 0.44606656 -0.14829436 2.1300614 0.14740387 0.96516716 -2.558791 -1.6980746 -0.39727604 -0.5829955 -1.142296 1.9642817 -1.4016587 4.4999876 1.7727085 -2.331311 -1.2779144 0.08455994 -0.44786412 2.768303 -0.13125622 0.36936122 -0.94514966 2.5490196 1.6853819 -1.8460994 -0.21151036 2.3898985 -0.8439356 -3.208532 -0.07841702 0.42168117 0.6307779 -2.0818594 0.6841167 -0.3866271 0.15054213 2.405346 -1.3382863 0.574111 0.3346052 -1.9259636 -1.168735 2.614739 0.17432955 -0.5343905 -0.6171857 -1.7942214 -2.4955978 -0.05347587 3.111951 -0.68490326 -0.24941638 1.5014762 -0.3534389 2.1901097 2.143137 -0.34839553 1.7331795 0.22791879 -0.6468448 2.5331974 0.09772006 -1.5952225 0.2936924 0.54187554 -1.3327556 0.1560778 -1.685788 -2.829825 -0.6505713 -2.5267582 0.21442056 2.14552 0.48518422 -0.045392066 -0.94791865 0.818983 3.0892618 0.4869991 -0.4158051 -1.1420093 -0.29410815 -1.3356826 0.5010622 -0.14682865 -1.2174102 0.3765102 -1.400656 -2.2578442 0.74505556 -0.25280058 -2.0397942 1.3019919 0.40699354 -2.2738314 0.3532215 1.8811814 1.5745628 0.7058835 -1.0460047 -1.3091542 0.43925115 1.6040169 -1.9728935 0.16754591 -2.2294836 -0.8519708 -1.3510965 -1.0829874 1.4525816 -2.5495918 -0.7311146 -1.2511708 0.36387658 -0.06606731 1.5629969 0.3217383 -0.30656922 1.3751788 2.794065 3.705764 -1.0553017 0.665736 1.3609672 -0.6432435 0.29320595 -3.0859678 -1.0578477 -0.41855606 2.210046 1.3073184 -1.6745055 1.2798994 -0.3717026 2.0641558 0.21956715 1.6083213 0.36112395 2.6838362 -0.5509627 0.49860954 -2.4419425 0.7160268 -0.44924605 0.5197551 2.7739055	2-furoic acid is a furoic acid having the carboxylic acid group located at position 2. It has a role as an inhibitor, a human xenobiotic metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite and a bacterial xenobiotic metabolite. It is a conjugate acid of a 2-furoate.
118797934	3.4071653 12.608422 -0.03482279 -1.528362 2.0509298 -14.436136 -5.602375 6.6851935 6.498263 5.7633047 5.3943725 -9.767117 -3.8631153 10.100739 3.1601844 -0.18525949 5.5325828 -0.8863329 -18.390532 8.725665 -9.454392 -6.4845366 -13.334504 -4.787393 -9.70381 1.1935414 -2.179241 8.716213 0.090215415 -6.0429907 2.9327133 3.8200498 3.8276622 5.362998 12.969743 -1.203702 0.6329863 7.1688724 3.5429986 -3.954194 -7.746406 3.8033915 -1.6147212 -2.0528245 -6.4211407 -1.5170705 2.8550677 0.3025528 0.20204769 6.1963215 9.052326 -3.0821004 4.950676 4.7921853 7.919047 -0.8821757 -1.0424138 -0.9960801 -6.921717 -5.460503 1.3450234 -4.7927923 3.4541843 7.0843816 -5.5656414 0.43678123 0.88764524 3.0900815 2.779785 1.517342 -0.66208994 4.1026497 -9.641772 0.90859884 0.027618386 -0.43142903 -10.457569 10.4130125 4.0260415 5.470853 -3.5524495 -5.755031 0.7292054 6.8130093 0.9377744 -1.9454681 8.199202 1.2047187 10.114408 -8.634754 -2.2174373 -4.104905 1.1428865 0.62264425 -4.9722705 0.5807468 4.938821 -2.3212698 -0.24071878 -2.0276062 4.182215 -1.656935 -11.155886 -0.6434626 5.919444 -1.2860599 2.2510874 -2.7101076 0.6492163 10.395424 -6.7568545 -0.16998741 -1.4427981 -1.9079992 12.392927 -5.549778 -0.26222107 1.5352932 11.760921 6.868714 8.243001 -1.0259701 -17.17599 -1.7698185 9.691649 -11.519477 19.751545 6.3173428 -2.7959435 10.070055 4.6127763 3.0522738 -12.610285 13.071028 20.049248 3.1290805 6.455036 -1.8172655 12.257985 12.034581 0.80224633 -3.1959114 3.9875684 9.087104 13.883093 -7.282194 -5.210712 15.922045 -12.717718 2.5453744 8.740182 1.1726692 -15.091468 -0.20358226 -3.079458 2.3010333 13.738421 9.367337 12.052401 -7.1636662 -7.2536235 -0.9478223 -14.5804825 -3.782737 0.5360034 -10.01304 22.395588 5.7033277 -4.9586387 -2.741533 1.5751086 0.587337 10.7034025 -5.7215395 2.099587 -1.9571123 4.741069 2.6069622 3.4064171 3.5774016 -1.6916299 0.16911134 -2.8232625 -3.861009 10.36748 -3.3705552 -0.0149035435 -3.5510511 0.16412742 -3.7722602 12.804402 2.8941453 3.0141385 -2.497673 -4.571526 3.3548663 -0.52643466 -4.9210777 -1.9410073 -0.70221573 1.1508397 -5.1933494 7.523995 9.759382 4.32624 4.442956 1.8807608 -3.8338308 5.224714 9.576705 3.4078631 2.5966783 -0.9179753 5.7120347 1.7983383 8.997466 1.8441541 3.00076 1.8626648 -1.8110024 0.8138583 -13.532841 -4.7976418 2.0034127 -6.0259027 -8.69311 -2.8881207 -3.6954033 2.3686488 -3.00378 -2.0417943 5.2942414 0.18912187 -0.08421153 -1.6364931 3.3678226 8.335817 -0.1229303 -1.9612364 -3.787931 0.77067745 -6.8974566 -5.86004 0.07400622 3.6163013 -1.8627584 1.4309101 -3.5399792 -1.7044567 -3.5952427 6.310408 4.8381195 2.9756196 0.49975646 -0.19552709 8.968559 0.18393566 -15.676442 -2.8653 -2.0911016 -7.503634 -2.8452938 -1.467176 2.795556 -1.9460611 -4.1769567 1.2243195 1.6962103 2.6608315 0.7840016 0.6918719 4.3774657 4.8253417 -0.9199727 14.286427 0.691359 0.6267348 -8.092671 -2.2779129 0.88492084 -0.20714256 -6.856047 -3.2112024 0.15724397 3.1577919 -11.051985 -1.4376563 -6.501483 4.20691 -4.419249 4.7734623 -3.874683 10.06303 -3.3590677 1.175692 -8.877268 -1.7544708 0.37507346 0.8093094 3.9037542	3'-L-prolyl-AMP is an L-proline derivative that is the ester obtained by formal condensation of the carboxy group of L-proline with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-proline derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 3'-L-prolyl-AMP(1-).
5281909	2.3747332 7.6095138 -2.1592484 -6.692486 -2.4989727 -6.837325 -0.7894093 7.0310955 -0.81624967 8.7057905 8.909101 -5.594542 5.0767703 5.4856286 4.05365 -6.446049 5.4621687 0.8907641 -15.646032 -1.668806 -1.5594823 -7.717696 -7.5471697 -8.491118 -6.957378 -1.3520843 1.8980305 16.429604 -5.3144865 -6.1731296 -2.232619 1.1951382 3.1181102 3.0176268 12.108487 5.2003818 1.308306 6.56235 -0.14328395 -2.2766135 3.0891738 -0.42320406 -2.0551727 -9.449231 -10.665443 3.6231322 2.2493699 0.73252714 -0.9663728 3.852506 10.379318 -4.7094464 8.754769 9.782708 8.567303 -4.0348597 -3.8250155 -3.1657526 -4.4383016 -8.972207 5.5039954 -6.8526263 3.991465 13.997974 -4.912899 4.2199173 2.7431195 -4.021103 9.748043 0.57816076 5.003584 6.106591 -14.951828 4.5047207 -1.6421828 1.6850995 -9.818756 4.5863 3.866413 -4.2875166 -5.768544 -1.2738863 -3.5698848 3.0715098 0.12718886 -0.21704726 4.9061737 -1.7440108 8.435239 -3.2885 -2.350354 2.2003715 10.153907 0.98076653 -2.2777376 0.17257892 9.854234 -1.6384137 6.72178 -1.7837572 6.8905783 1.6276729 -9.3113 -4.92319 -5.4919257 2.8131478 -0.26192123 -1.9933856 7.2886944 7.752492 -6.464047 0.69821244 -10.637867 -1.4461185 0.31358203 -3.8961344 -4.9119296 2.279014 6.36381 11.063198 10.275427 2.309119 1.4479156 4.7789145 2.5986881 -16.0963 11.914259 10.924202 -2.2608404 11.164228 6.4297824 -0.055613786 -12.0063095 8.345038 13.20649 -2.4467003 3.454622 3.8852506 20.382603 10.730059 -5.9893603 -0.12065245 -2.7082715 8.26907 9.674566 -23.887814 -2.7514873 8.277566 -15.993047 3.7123349 -1.6431136 0.4633596 -18.456564 5.8302937 3.388452 0.7063061 9.33076 15.326397 17.610634 -7.480225 -14.202242 3.9481347 -7.7260675 -8.083393 3.196483 -2.7844894 6.7231846 9.340227 -9.18885 1.2537324 6.694795 12.886604 1.4437214 2.1117337 -6.9558287 -4.561087 15.785096 9.377421 -2.5643172 -4.380315 -1.5795537 -0.081470944 -8.465724 -1.2552433 9.815411 3.2074316 -2.2318888 -1.0975447 0.32868347 0.13659772 2.1537585 14.5309925 6.3115215 -4.90852 0.5820496 3.7589808 8.754809 -0.6102489 -1.1975281 3.976021 -4.212024 -0.9565828 7.7565827 7.425494 1.3142729 -0.305808 1.801945 -3.4069786 4.5301247 4.356035 -4.834004 3.348013 -0.7207702 -8.042699 3.24735 -1.1434153 2.3285303 1.3893718 11.676473 -1.3032619 -3.0388975 7.098664 -6.661598 6.1177325 -11.553096 2.8663316 -5.156814 3.3892431 -0.6943456 1.904599 1.2628057 4.637826 -4.9703016 -5.0271745 1.5754482 0.15537733 5.7252016 -6.922542 -6.139079 -8.939943 -0.62044805 4.669266 0.6399521 -4.909618 1.2347014 2.6170354 -1.8241577 -1.2375836 -1.9503565 6.6874332 3.3219557 -0.26849088 1.3450537 1.3731785 2.018918 -1.3735579 3.5621881 -9.088922 -3.4307048 -1.3818624 -2.8669333 -10.244288 -4.3726134 -0.9111217 2.4716105 4.9620223 5.286603 2.5383687 4.0427904 -4.019725 -4.353846 -0.5301144 6.125168 -1.0382924 3.82752 9.347355 -2.114505 -3.6726258 3.966107 1.1127015 -7.224582 6.4890523 -9.126964 -2.2235978 6.317047 -4.92949 0.21588734 -2.619394 10.078079 5.6384706 8.344776 0.15383127 5.855193 0.92141336 -0.22011629 -6.7791495 -1.1467831 5.857537 4.5431914 4.275967	2-cis,6-trans,10-trans-geranylgeranyl diphosphate is a geranylgeranyl diphosphate. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 2-cis,6-trans,10-trans-geranylgeranyl diphosphate(3-).
129011095	3.358625 7.8371205 -0.64977616 -2.0821133 -3.33579 -13.661578 -4.33976 -0.6621943 5.801851 5.253711 6.2845254 -6.89034 -4.310867 13.177237 3.9072473 0.028687686 9.914483 -2.9144208 -15.713087 10.064964 -7.6110415 -10.551337 -8.461842 -5.841931 -6.6777277 2.3507054 0.6707984 13.851572 0.5453542 -4.209327 0.9835703 0.2337129 3.5802386 8.18037 12.9777775 0.55424047 -1.2195672 6.0942717 -1.1704378 0.42429805 -9.045045 3.4602482 5.9162 -2.7864757 0.796221 -3.5277357 4.529013 -1.8365116 -2.597959 11.160817 8.182478 -3.4809172 6.528792 1.4087147 6.158545 5.9327145 -3.561648 4.4151444 -4.0705895 0.98573816 2.574479 -4.832702 -4.8033023 6.1606884 -4.256182 -0.89048064 2.8766081 5.627707 0.44966328 -3.6039536 -0.9430753 3.7524877 -4.651693 -0.29484072 2.621917 -8.752607 -10.775003 13.186998 6.1983113 6.7719865 -4.482305 -8.543111 -2.8884034 5.292757 3.6850836 -6.5345607 3.4925551 -1.9749371 12.305129 -6.219969 2.0683732 -4.633043 -4.75049 3.168333 -2.834889 2.2551463 2.0276647 1.5060818 -4.4350576 -3.022972 3.8897052 -11.336708 -13.258859 -0.8848275 9.997743 4.0015364 -5.76128 -7.49287 -2.9675882 5.3582463 -8.802295 2.2096038 5.007767 -1.3665973 13.32795 -9.168123 -0.26229563 0.37798432 8.250176 9.029676 6.513977 2.002472 -8.34656 -5.727657 10.648069 -15.638195 13.64259 7.349828 -8.633771 8.719816 2.8594854 2.7167418 -13.31029 6.464466 17.090818 7.030063 6.514656 -0.0689536 10.704447 11.965498 -7.1820374 -1.4699385 1.6454823 7.0989156 10.263546 -5.762969 -6.7175603 8.309656 -7.4550753 1.8476604 4.146512 -1.1222395 -11.508395 1.3511562 0.9201614 1.5992337 12.342166 3.321569 8.2879505 -7.21239 -12.120879 2.4247334 -8.370585 -3.6231012 -2.4363563 -5.6156454 18.53311 5.049103 -6.7942114 -3.585861 0.49287528 4.755207 6.2569394 -1.0582701 -1.8895177 -1.5204123 3.4756358 9.025185 -2.9184759 4.1926937 -1.8463583 3.8189707 -12.113496 -1.7026826 4.577232 -4.1083264 -1.5860711 -2.1294239 1.2082253 2.112827 9.189754 5.1003127 5.8948827 -0.16878399 -3.1822417 3.8103843 6.6874304 -0.98105115 0.7140771 1.3547933 3.6064153 -4.0911436 6.7681937 10.605696 5.526534 4.2408805 0.806988 0.23748413 2.2152765 7.89438 -0.6696373 0.5961921 -5.162833 -3.8604424 3.3066754 4.7873836 -0.66404194 -3.1367478 -0.27913538 -1.4999965 4.4105926 -8.7901945 -5.3214283 3.11259 -2.5679092 -9.22461 -0.8803915 -1.0352174 1.5464767 0.99497026 0.65557015 3.2631288 5.239009 -0.18695183 -1.4587431 2.7764301 5.078193 0.6400905 -3.5981648 -6.505074 -4.4196296 -6.735489 -6.551223 1.3226326 -0.63844216 -1.6354805 3.493179 2.5188153 -2.1032343 -3.3315127 3.8210852 5.1094995 -2.4281943 4.3817654 0.11713347 8.037824 5.634823 -10.925216 -0.0006314665 0.60807306 -7.373152 -2.0331802 -3.1893153 1.7460225 -8.444007 -5.0372343 1.5809342 0.3789074 6.9750156 1.985522 0.8276006 -1.1398177 -0.49204776 11.020714 13.341687 1.633362 1.2427788 -1.9184127 -0.7136146 -3.627813 -9.768135 -8.4777775 -2.1599505 2.4482777 5.35659 -10.378609 -7.1037836 -3.4950292 12.725239 3.9341962 2.768281 -2.9343112 16.183832 -1.1626112 0.33887213 -12.43103 1.4737302 -5.8596864 4.741951 6.208519	4-hydroxyestrone 3-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 4-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-hydroxyestrone 3-O-(beta-D-glucuronide).
11748655	2.1854641 5.833269 -0.51134664 -3.761537 -3.6147034 -5.076525 -7.511492 1.9728795 -5.3700023 5.092269 12.334421 -7.3643394 5.1033845 9.851733 3.602191 -4.968436 6.7547846 3.9336572 -13.300516 3.923587 -1.3470515 -3.43817 -0.4024602 -6.616759 -5.8725324 0.008133978 2.727104 12.012808 -4.5125375 -4.0630713 0.20215748 -2.58468 0.7202045 4.4164186 10.405684 7.3153634 1.6694293 3.5636294 1.3941245 0.72546667 2.2888937 -3.4492116 -2.1550555 -3.8597674 -1.1609612 0.97777516 3.3660336 -3.6638186 0.25450712 0.29530954 7.345006 1.3480167 3.9921353 4.5544996 -0.86937016 -1.7245069 -5.45139 -2.0220358 0.0045888424 -3.1264608 -0.9688734 -3.0912442 -3.768571 7.175674 1.539681 1.0278776 2.9324138 1.8924015 4.9009285 -5.717014 5.324925 -1.7255713 -3.5974643 1.1948303 -2.0540519 -0.47434604 -7.6199465 10.858369 6.5491333 7.1616783 -3.3479207 -2.0924647 1.6635228 6.2356215 0.7022244 -1.7179445 -4.495841 -3.1184742 10.7019825 -5.728623 -0.5640306 0.36620682 6.475258 -1.7182487 -1.56168 -0.043757714 0.93087727 -0.0024419948 -0.49075222 1.790244 2.949039 -4.1182117 -6.31007 -2.488657 -2.5457873 5.4079833 0.6548112 -2.9497845 5.2170043 1.3420212 -4.604237 0.48174614 -8.111387 -4.2851048 1.4514523 -0.8676114 -4.7955527 3.8594801 4.560537 8.116006 8.92782 -0.8124431 2.5745687 -0.43000695 6.789365 -14.5838995 8.01175 6.8450027 -4.8053217 4.7902412 5.5061045 -3.4063911 -5.6577625 1.7217032 7.940708 -1.4321616 1.8432553 -1.5125387 6.7346287 7.008855 -1.5695459 -0.15673621 0.086012356 4.479681 7.8277483 -11.055405 -3.2630494 5.6975517 -6.045548 -3.770539 0.97156227 -1.9049217 -10.888962 3.1074958 0.25105417 0.139037 0.35599518 4.105236 7.8188233 -4.176949 -7.9203167 6.7950826 0.17149311 -3.7730958 10.506267 -0.32339364 3.841481 9.405202 -2.6232069 0.22995399 0.32900605 7.9454894 1.4672955 0.5558346 -1.5997797 1.659514 7.786317 1.5377135 -3.330482 -1.1190263 2.777941 -0.0029032528 -7.0420976 -3.9498234 3.2205398 -0.15109608 -6.28611 0.2651775 2.1148345 2.7172031 2.42431 6.3300285 2.3658345 -1.6470702 1.7727556 3.9116225 5.491889 -1.9272017 3.6541357 2.3554287 1.3486676 -0.25054315 1.1394918 1.1973236 0.8798403 -1.5735993 0.47134876 -4.8004084 5.5024185 -1.080231 -2.5909035 4.487019 5.483971 -5.11477 3.5723486 -3.8094268 2.6033041 -1.3344184 2.0731983 -2.425414 -0.5463288 2.7313755 -5.520463 1.2117696 -8.21118 2.345655 0.71958137 -3.6760197 -0.92194104 0.43372676 3.1547694 5.5919695 3.0582812 -3.1255178 0.6463959 -2.7011077 0.47749817 -3.0177999 -3.2086017 -5.4928393 -3.2923393 -4.569277 -1.0908424 -2.9146965 0.52212316 4.4284077 -0.3537602 1.2105403 -3.9030097 6.4278636 3.2510047 3.0095203 3.4631147 0.7041143 -0.21567549 -4.343802 6.549194 -3.7293355 -3.1733236 -5.921242 1.8099877 -6.393356 -5.0492153 -0.6831006 -3.6718752 2.6945157 4.240717 -0.1796835 4.029413 2.2417543 -1.2991259 -4.867322 0.84696823 4.188043 1.1145546 4.9245744 3.0971131 5.74281 4.809988 -3.7776656 -11.485199 2.8258467 -7.319951 5.237439 5.8854322 2.3208623 1.5872419 -0.40282524 6.252425 6.185968 2.1894407 2.625528 3.9872663 -0.4750253 3.1183708 0.34533167 0.5695179 1.4527483 1.0876004 3.1094782	Prosolanapyrone III is a prosolanapyrone that is prosolanapyrone II in which the hydroxy group has been oxidised to afford the corresponding aldehyde. It is a prosolanapyrone and an aldehyde.
7255	0.021657467 2.77556 -2.6469216 -1.6444569 1.5713115 -2.4626176 -4.438646 1.3080046 -0.7467182 0.32999074 3.1776857 -3.8879266 0.17650634 3.8332827 1.3303816 -0.62056553 1.7148921 -0.8844497 -6.296191 1.9425285 -1.9259843 -1.9698335 0.42957023 -1.703577 0.7439047 0.14153518 -1.1955495 3.0109346 -0.22032356 -2.8000169 -0.442989 -0.5911659 2.8801332 3.3487415 -0.03829474 3.2955287 0.53544635 1.3309683 0.48728287 -1.0563636 -1.0724415 0.8509446 1.5880795 -3.276901 -1.39569 -0.81259197 3.657684 -2.5988426 0.18240665 1.9739603 2.0978565 -0.37528008 2.271848 1.346085 -0.51424074 0.8868209 -2.056274 -3.021389 -2.4918766 -0.90737414 0.20740303 0.5246497 0.5686983 0.39231738 -1.8550091 0.7656326 0.2086209 2.6146293 -1.4068947 1.8374314 1.2535934 1.9179738 -0.8533856 -1.36337 -0.80553734 -0.4189882 -1.2224658 2.3779376 4.8047633 3.6900086 1.5318186 -1.8942767 0.357049 0.05220343 -0.8590611 -0.5179558 0.033155143 0.08377665 3.2239773 -1.2706293 -1.1435454 -2.2822237 -0.05558893 0.970278 0.28437915 1.5057261 -0.24986295 0.99122703 -3.3273807 0.27367413 -0.52497303 -2.4508684 -2.7931402 -0.32431418 1.9379395 0.35500038 0.7040818 -2.070753 1.545546 0.21215492 -2.1815596 -1.865403 -1.3660376 -1.8624645 3.315609 -1.2501719 2.834478 0.75088584 -0.56946903 2.1012127 1.3124079 -1.9992683 -2.7321692 -1.1471074 2.4400375 -2.068134 2.4872363 1.1420898 -0.02262139 1.114022 1.9605942 0.28993475 -3.4638624 1.6363024 3.039884 1.3806441 -0.2211279 -0.5641012 1.6140375 2.7092845 0.23303786 -0.7883398 -0.8532654 0.18036216 4.147849 -3.6513543 -1.3766074 2.3269434 -3.6737916 0.31257573 3.587497 -1.8054279 -4.928179 0.16296753 -0.7021144 0.41227615 2.7064807 0.09130851 -1.165067 -3.5844233 0.59881264 -1.4005632 -2.8847415 -1.17687 2.4429693 -2.1756368 5.0088077 2.773673 -1.2426376 -1.2105527 -0.8603896 -0.65577644 3.947649 -1.129666 1.9217219 -1.9522967 2.3169465 -0.63553244 -0.904217 0.38226742 2.5524306 0.38279104 -1.7865702 -2.2173092 2.622804 0.95329976 -3.4591513 1.0385264 -0.11781494 0.14294994 4.0888877 -0.33112293 -0.6917162 -0.80988055 -3.2018747 -1.1910815 0.19742143 -2.0749052 -0.6707753 -1.4077203 0.7875571 -4.3985367 1.2731446 0.47887394 0.44822207 0.7603497 -0.6215132 -1.8343278 3.4042783 0.58436394 -2.2363133 4.554542 1.3618119 1.9024327 1.7787933 0.45814654 -0.6736411 2.1281252 -1.3358467 -1.620187 1.6900795 -5.434887 -3.5772924 -0.7727823 -2.519517 -0.5188859 2.7969491 -3.5987535 1.114405 -2.5681555 2.5409932 5.412627 0.77102447 -0.6485529 -1.6732554 0.7332134 -0.06635524 0.35210153 0.71085215 0.6605719 0.5935179 -3.0305648 -0.6943389 1.7787745 -2.021954 -1.7389064 2.4351192 0.2827508 -1.8902837 0.83374584 0.063795194 2.8036332 1.9034567 -0.6756983 -1.7709565 -0.040389806 1.431764 -0.92534107 0.6807239 -3.5750897 0.07157685 0.0068371147 -2.1971219 2.963087 -2.9957063 -0.92308915 -0.79784095 0.51280445 -0.62396336 2.6535463 0.8448503 -0.65783507 0.6143166 2.5714502 4.2816825 -3.7286587 2.1448781 2.7718 -0.32500514 0.010406038 -3.1944358 -3.4677484 -1.2805021 3.3045316 0.7449143 -1.2189758 1.9999446 0.11666864 1.221589 -1.2058638 0.67255324 1.0101578 1.905 -2.8083901 1.2047601 -1.7106637 0.8468566 1.8511895 -1.3377334 0.8208039	3-chloro-p-toluidine is a monochloroaniline that is p-toluidine in which one of the hydrogens that is meta to the amino group is replaced by a chlorine. It has a role as an avicide. It is a chloroaniline and a member of monochlorobenzenes. It derives from a p-toluidine.
21596504	6.1659904 5.7114754 -1.9627335 -2.1679177 -4.8865137 -5.130078 -6.8466296 -0.6283483 4.80723 9.298788 9.793333 -7.7066894 -2.6482196 14.685483 3.8602052 -0.88201773 15.703346 -3.4055896 -12.058052 4.935346 -2.6540394 -14.930081 -10.769401 1.1016288 -10.164762 2.0007775 0.43242878 16.530546 0.22866306 -8.151019 3.5776913 0.9489192 -2.0753021 7.6688895 13.442288 -0.82698697 -0.9325167 5.3420854 -3.8973517 -1.5826236 -6.980394 6.543746 15.985064 -4.632112 -3.0726018 -4.334938 1.232827 -0.4915529 -1.4503013 7.211354 8.479888 -7.669116 7.3811135 0.62289596 4.3510227 9.463391 -3.153683 7.9455266 -2.0720892 -0.49220318 9.043019 -7.586331 -4.5926795 15.54804 -6.4734674 -2.6256883 4.4947615 5.0685153 3.2936966 -4.236812 -6.58075 1.9475628 -8.942473 -1.0096284 5.3912477 -4.8798485 -4.403029 13.862053 5.235561 7.336781 -5.2922454 -2.005916 -0.034604616 10.075397 2.7653468 -6.29267 3.9992533 -6.906766 14.41383 -5.089439 3.3558805 -1.2716252 -4.605195 3.9932985 -2.6923773 4.9028225 2.573291 5.0962706 -5.712962 -5.0030093 1.4597609 -12.852139 -8.726178 1.8431752 7.718032 7.1781263 -7.0300097 -12.465487 -3.915781 9.152886 -9.609793 5.6417084 2.8452232 -1.9862262 9.865827 -7.1635685 0.33590075 -1.1056296 8.106397 10.737295 3.797006 4.2296977 -4.1243153 -3.7835946 11.183707 -16.082317 13.735364 3.2499976 -3.849934 10.067624 2.3786497 2.7228081 -11.8303 5.652967 13.018142 6.0335336 3.8632274 3.0442693 11.476435 11.841025 -6.178946 -0.48117435 0.7800713 5.8319855 4.4536414 -8.008626 -8.387403 6.975278 -6.8691106 -1.760659 -4.2623034 -1.2585957 -10.243667 3.4458048 6.4375696 -2.479341 7.5866933 5.8046055 10.332794 -6.9670973 -8.597233 3.881892 -6.7266655 -5.0834165 -11.603428 1.2448332 13.658405 5.4602776 -10.974971 -5.623834 3.4089968 8.9845 1.8062043 2.9240184 -4.9023705 -3.5478597 -1.9045143 9.618794 -2.04379 2.778988 -5.386504 5.117827 -10.457822 -0.9921061 4.334378 -1.68973 -7.152915 1.0303881 2.5408912 1.2514614 8.764214 5.5784903 4.518976 -5.2565217 5.6253376 0.3596282 8.351426 -1.6853507 1.8756326 5.5757003 3.3294919 0.39946884 5.0595665 11.808622 3.6802137 5.37679 6.7528763 -0.337578 4.994811 7.458683 1.4795893 -1.8691874 -7.14913 -9.068842 1.7647724 4.1104674 0.65219057 -3.7457056 1.2677026 2.1526997 5.8934975 -7.045645 -6.6300445 0.62112916 -0.010596454 -11.214708 -4.0170236 2.6417422 3.053599 8.206289 -0.4347803 1.3558244 5.338895 -3.793133 1.63728 4.153887 5.902876 -1.0872564 -4.258635 -11.841551 -7.529226 0.22016667 -7.456411 2.1045842 -5.9100003 -2.9423797 -0.1741124 5.924551 -5.9084487 -7.815018 2.4465928 3.400549 -4.658413 0.62655324 1.2839417 10.533046 5.662628 -7.303521 2.4584744 0.21575448 -10.018469 1.1640371 -6.624119 -1.0814365 -6.5004945 -5.039385 2.669217 0.109745294 6.920293 -1.7671502 1.3367887 -3.568314 -2.832069 12.421774 8.4337 -0.59882057 -1.7992026 1.1314533 -1.5314277 -5.503114 -13.896597 -4.5107527 0.24120161 2.7116141 1.0997761 -8.065106 -12.780746 -1.0385635 12.103994 5.272921 5.9810023 -1.7813909 16.89321 5.015669 -4.9695897 -17.071835 3.1655867 -4.689205 0.738781 8.960375	Scalarin is a scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida). It has a role as a metabolite.
10373294	3.4110153 11.47455 6.184365 -15.074255 5.0690446 -18.539074 -5.254109 11.087755 -6.1602535 6.942381 10.284739 -19.719788 -3.0105634 -3.476344 -1.9836452 -8.418661 -3.0467842 6.309987 -27.927876 3.0827456 -15.083763 -14.646394 -4.0851717 -28.23933 -8.512243 17.841076 2.6342053 16.181606 -10.598799 -13.916751 3.9605584 -10.739987 -0.5823446 15.487219 19.545996 12.016851 -13.086334 31.199427 -5.011865 14.890812 -10.699787 -17.873785 -2.236815 -3.193432 -20.07786 -0.42431474 -6.084879 10.354971 -1.76155 22.907856 16.427502 6.875872 15.015375 10.389359 16.296946 -13.240434 3.7069023 2.4702976 0.14713788 -6.7263346 -2.6877751 -25.20663 5.3134084 26.336485 10.079735 0.4261908 0.18823819 -1.4156802 3.2177641 -6.5278354 -0.89526343 -1.346127 -12.051028 13.8175335 -4.9107533 -1.5811648 -7.7828918 14.999502 0.82729495 3.9891884 -17.69999 -7.7542834 -0.42204255 14.875123 7.0784526 -3.0266244 12.544601 7.9525323 27.048246 -12.071172 4.900493 11.156716 9.875354 -1.564118 3.0810728 -2.5400312 5.502818 2.0143254 9.254601 15.023152 14.651251 10.260934 -15.141987 -2.117569 -11.52155 10.399176 2.1537814 7.1147237 7.1210933 18.740965 -12.275673 12.470037 -13.107407 -4.388562 10.029089 -7.342863 -5.685944 10.083104 16.434916 21.926367 25.930902 10.324947 -21.207176 -2.4231703 9.451602 -34.47329 19.3479 24.759235 -2.843369 14.4588 22.00672 -10.341566 -11.952408 14.761221 22.16681 -4.324165 10.451056 3.7709384 32.378292 1.9219675 -17.190592 2.126262 3.7313445 11.721861 31.204071 -31.768276 -13.208131 27.101053 -20.739481 3.9739974 11.213308 1.1695123 -16.595404 8.2966385 -10.91063 10.036197 19.190441 24.176136 35.978348 -3.1108499 -25.744068 4.061474 -15.00572 -15.786817 17.782732 2.79188 24.258 19.239433 -11.654968 14.96359 10.5775795 22.631622 0.24505404 -1.3572593 -7.0503054 -0.8749105 32.721233 16.72225 -27.290918 -29.002905 -2.5860848 3.4679353 -13.908119 4.51449 15.36212 7.6052947 -1.090937 -2.7624545 12.745104 18.27692 7.8280983 26.485598 -6.1499023 0.7423405 -0.70498276 6.2218513 1.0184525 14.950635 11.121213 2.7492907 -12.5486765 -1.818357 9.478235 12.072318 6.174926 -16.653088 -0.7204993 1.5936385 -0.10240965 4.067384 -5.358239 -3.7873273 6.863769 -18.388166 -2.829255 3.5997677 -16.228895 -2.169093 18.974289 -11.01422 -7.7881713 10.148 -9.035323 12.677141 -36.38733 -0.14129767 -14.135247 1.5693645 -12.371484 17.964848 -1.0335865 4.1421843 -10.844775 -7.2590837 1.3306524 -0.34114543 26.01349 2.2685738 -14.15136 0.5365193 -3.0631077 -8.375761 6.8107777 -6.098283 12.990747 8.911071 5.016019 -9.402222 -8.661561 14.473562 13.118405 -0.13318808 -4.349208 8.40965 5.6428995 -2.8737748 11.614396 -20.803556 -16.761765 -6.014071 0.89018685 -13.615819 -0.032031655 -8.600401 11.972909 -2.5149927 4.740289 -11.139409 19.96263 -7.8850617 -9.592109 -7.746979 0.74168766 4.295673 9.4346895 28.258232 -9.326971 -11.681965 17.33801 -5.023491 -8.949806 -3.9173796 -4.3401136 -4.217561 23.61191 4.4757686 -0.5641422 -1.7517923 18.441076 12.998336 18.317225 2.6093907 20.668367 -2.5984302 8.142825 -21.397861 9.404261 -2.0915048 12.674467 12.244376	1-O-(alpha-D-galactopyranosyl)-N-tetracosanylphytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetracosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
446476	1.426477 7.2825656 -1.869944 -2.627901 -0.24209167 -6.8714676 -6.986196 2.7231884 -5.030004 4.7450047 4.2860475 -2.906156 0.18495327 4.85272 2.3615296 -1.0726633 4.9197145 -0.3336686 -7.8488297 5.2200074 -4.6681004 -2.0470476 -2.9620593 -3.901387 -1.9375577 -0.3475547 -1.2057003 7.8699236 -0.39386874 -5.608279 -2.1549158 -1.1147645 1.5718848 3.5625696 2.227429 1.672956 2.9214783 2.7177615 -1.5397007 0.33262742 -5.760512 4.3393173 6.8417516 -1.7170433 -3.6606987 -3.8426688 6.131582 -2.604929 -3.441139 2.1587007 7.4923115 -1.7476088 3.4246044 0.032758947 -1.437267 0.9932645 -3.1017072 -3.0730953 -5.3657327 0.07570609 2.8993306 -0.7924019 -0.5951812 5.7676888 -2.340674 2.2334936 -1.3955345 0.7518466 0.11517179 0.4692448 -3.21743 5.738228 -3.7725592 1.2000303 0.18910956 -2.6094763 -3.7645702 6.6014056 3.42855 6.3915863 1.1390541 -2.8688984 2.1557086 2.8643112 -2.4088988 -4.9866796 4.011404 -5.235409 8.134126 -1.2735245 0.49054813 -6.300826 -1.76793 2.6982028 -1.719215 2.549423 -1.4717555 -1.0196534 -7.2064857 -2.5977511 -2.243622 -4.065025 -5.214217 -2.054757 6.404138 2.1244195 -1.3581126 -7.005917 -0.971938 3.1101363 -2.3030288 -3.8429391 -1.130117 -1.7297826 7.538497 -5.135601 4.0739074 1.2686709 1.8687508 4.522995 -0.5883156 -0.28582862 -5.577218 -1.0481029 8.691088 -8.227534 5.081065 4.724776 0.37821954 2.0737233 5.3087864 1.3261001 -8.5167055 3.4891663 6.097712 3.005252 -1.1347265 -4.3536844 0.153168 4.8461843 -1.3582724 0.8582786 0.530991 3.8556945 8.058968 -3.5512953 -2.6610618 3.4821153 -5.851555 2.595692 7.7393603 -4.7751045 -9.913957 1.7712779 0.14450641 -0.2723204 4.016456 -0.4837976 1.847456 -8.118407 -3.607282 -2.0797803 -4.7534814 -2.3641543 -0.99472135 -2.9533145 11.712632 3.6245155 -5.0104413 -5.226886 -2.4714646 -2.4585037 5.9918046 0.05781263 3.0205796 -4.4523544 2.6202807 1.7245407 -5.5933795 0.5431229 5.8210564 1.7209924 -6.1835494 -0.59650534 3.8747692 1.1332686 -6.1391587 0.5811611 -1.6140668 0.2800401 8.39094 -1.6810443 0.8750254 -4.4062223 -4.155452 -0.7470733 5.7861295 1.0511616 -0.16499673 1.37378 1.8558062 -7.6419663 2.6800466 4.853269 3.5343332 2.0892494 2.1633139 -1.9928135 5.328676 5.284864 0.4215266 5.391318 -0.33465698 -1.0905037 5.131657 2.1501637 -2.1386552 0.75301695 -1.2278049 -2.5110276 4.6702366 -9.237335 -4.9036307 -3.2808235 -5.59959 -1.4327474 2.8764317 -1.7184601 0.55116296 -0.13267215 1.9764254 6.146712 3.5468175 0.38430917 -2.251562 1.4926436 -2.639691 0.8394022 1.0598428 -3.302815 -1.992997 -4.295089 -4.3898716 1.9920382 -4.266388 -4.087039 2.1093667 0.8975488 -5.1809998 0.034854785 2.5291958 5.6085844 2.8250308 -0.7394911 -2.8215847 3.9845116 4.2604766 -4.4478526 -0.21998256 -3.979217 -4.3069267 -0.7569862 -6.2898602 1.7106911 -6.6617985 -4.0180283 -2.4537492 -0.1087137 2.0458798 4.1990995 0.22988474 -2.070542 1.0381452 6.827169 10.072499 -4.857645 1.9409374 3.2366748 -1.8961544 -2.2647433 -7.4935136 -8.558639 -3.871021 5.51074 1.486753 -5.7581005 0.39714575 -1.3224934 5.2895308 -0.3443989 1.6756792 -0.29605716 8.5504055 -1.269892 1.3671551 -6.358934 2.7047105 -0.9106414 0.40786064 6.2253523	2-endo-amino-2-exo-benzoyl-3-exo-phenylnorbornane is an aromatic ketone that is norbornane with 2-endo-amino, 2-exo-benzoyl and 3-exo-phenyl substituents. It has a role as an epitope. It is a primary amino compound and an aromatic ketone. It derives from a hydride of a norbornane.
2724897	0.5649453 1.3553076 0.19754916 -2.0311534 -0.08748609 -1.0707223 -1.2185206 1.032943 -2.1985734 0.95207196 2.0197687 -3.8300872 0.1919773 0.26403245 -0.65028876 -0.8720927 -0.68207395 -0.115155146 -3.4374294 0.028847344 -2.4359136 -2.0052488 0.09985988 -3.3453412 -1.0201547 1.1142119 0.10583636 2.7066057 -1.6372533 -2.2653542 0.76687217 -1.6129833 -1.3305771 2.235252 2.5370367 2.1687293 -1.5437146 2.991996 -1.2692314 1.9894181 -0.6903282 -2.303611 -0.4075124 -1.3085225 -2.7229097 -0.0760646 -0.12468805 0.78531563 0.75193596 2.6214032 1.9675853 0.9049734 1.3879143 1.5310297 0.8010292 -1.2333168 1.7714348 -0.3613023 0.009717524 -1.5145943 -0.8692621 -4.0564914 1.6787432 4.5165844 1.524545 0.29388833 0.8135189 -0.5904876 0.15782093 -0.21801049 -0.17008139 0.226379 -2.368505 1.0325879 -0.87497497 0.1368016 -0.4016468 2.2057672 0.62469405 0.8724443 -1.956451 0.2560376 0.14820014 2.4888988 0.7799785 -1.3984513 1.4980118 0.4377527 4.46193 -1.5121859 0.11172961 0.9185471 0.8869482 -0.6241761 0.37384605 1.4019462 0.019115977 0.62620157 1.2047548 1.7592165 1.5343795 0.6413493 -1.5548215 -0.5180278 -1.5548548 1.3673692 -0.46171635 1.3109778 -0.30063203 2.2879832 -1.7834646 -0.33768943 -2.632029 -0.79205036 0.065528795 -0.35083616 -0.68279445 1.8491536 1.7453139 2.3755088 2.5161257 1.4945853 -1.6702106 0.20917399 0.25083947 -3.3124895 2.3696935 3.263943 -0.52929306 1.1848865 3.8515747 -1.3500425 -2.2948117 1.2309062 1.7892634 -0.82684237 0.39179713 1.2497245 4.2909923 -0.018451288 -2.2719152 0.18368922 -1.0332887 1.4906551 2.745063 -4.388447 -1.1556653 2.0928285 -1.8350512 0.8468473 -0.15731508 -0.5271611 -3.3816469 2.0216165 -0.6772221 -0.030340234 1.4764881 2.891206 3.3149233 -0.6585337 -2.4149673 0.7055235 -1.2332932 -2.6679184 1.7517694 0.19244117 2.0389843 2.0635457 -1.1002281 1.5902836 0.6716673 3.9139872 -0.5795584 0.5545678 -1.4051877 -0.35653085 3.6926484 2.4099557 -3.4135005 -4.446291 0.21394752 0.3628344 -1.6880496 0.7275327 2.431875 1.204678 -0.8604104 0.72622186 1.580417 2.7910876 0.36210132 3.9492626 -0.83044803 -0.5843475 0.64754003 0.013011396 0.7219825 1.7492933 1.1846097 0.5828576 -0.7073333 0.23896278 0.85310733 1.4499599 0.31292796 -1.3935276 0.18848616 -0.33301175 0.3924604 0.5262462 -0.5250672 -0.60317576 0.7193843 -1.857135 -0.2614581 0.41503966 -1.4950751 -0.19565436 1.8077672 -1.1662364 -1.2436765 1.1713222 -0.94320697 1.6305532 -5.0591273 0.51353246 -1.5327853 0.37102768 -1.8996075 1.7293457 0.6392216 0.86885047 -1.1590955 -1.7773963 1.4602244 -0.47329998 2.5099828 -0.05743249 -1.1793889 -0.48164558 -1.0145186 0.3040032 1.7620447 -0.29022104 1.8815486 0.7930585 0.059125572 -0.67987883 -1.5978932 1.0898049 1.7524892 0.053125694 -0.3143457 1.2507249 0.38237968 -1.1904773 1.9029406 -0.95065856 -1.4489261 -0.24050868 0.94750744 -0.9903992 -1.0631742 -1.0155237 1.8158648 1.285441 1.1558746 -1.728229 2.4694703 -0.67492247 -0.06522097 -2.1721392 -0.4792137 0.34567764 1.6023949 2.0364282 -0.27910423 -0.23828456 1.934535 -1.2186142 -2.0972192 0.06666399 -0.58004206 0.79611725 3.0920317 0.9841155 -0.30077976 -0.31105223 1.9348341 1.4529659 2.500735 1.2059605 2.7875173 -1.9312506 -0.036899105 -3.8673625 0.27595827 0.33616632 0.47711927 1.564702	(2S)-2-heptanol is a secondary alcohol that is heptane substituted by a hydroxy group at position 2 (the 2S-stereoisomer). It has a role as a metabolite. It is a secondary alcohol and a fatty alcohol.
27924	3.7149932 8.403195 -0.18443471 -8.815971 -5.8075356 -8.565777 -7.405643 3.088363 1.7922356 9.08987 9.379915 -8.669245 0.046201468 8.90704 1.717191 -5.061086 10.769346 1.7417772 -19.826172 3.4969652 -2.488456 -17.422138 -6.550587 -6.7046695 -6.2753506 3.585502 0.1753898 15.459877 -4.7969747 -11.870014 2.2951055 -7.349278 -3.3535073 8.704578 13.388511 4.614145 -5.0984664 18.238512 -5.7456675 4.5537868 -6.494712 0.22778735 9.121902 -10.167294 -6.638843 -4.071992 -2.3513396 2.1796734 -1.6417754 10.433797 13.229043 -5.1536546 8.580637 4.1510634 6.821087 2.4276674 -4.619467 2.2789192 -2.814932 -1.5501666 4.8461037 -12.052583 -3.80306 21.149755 -0.73194176 -0.00014854223 3.5013301 5.6035194 2.4625146 -3.261214 -4.2011547 0.7988976 -12.680475 3.6357048 1.1144017 -2.2679663 -6.022586 13.609524 5.6637244 11.045691 -7.110976 -1.4148946 1.1636981 12.685512 1.1891835 -5.3769464 7.6214867 -1.8188645 19.595068 -8.404001 2.2719698 6.6299963 1.0602942 0.5668824 -3.6926582 4.081591 5.227819 6.4061885 -1.3473463 1.9615629 7.349193 -7.4407773 -12.601686 0.17043145 0.3833776 6.5227957 1.2650307 -9.595116 -1.3980353 10.672473 -7.306995 7.488142 -4.706698 -5.3156276 11.573189 -4.233406 0.9902592 2.423149 7.345949 13.49599 9.66075 3.4525092 -8.092682 -1.2803661 9.196515 -22.51134 14.536446 9.162611 0.42233896 12.213246 11.318503 -2.2183425 -13.246376 7.383925 18.780462 5.1574893 6.5073156 3.6857038 20.722908 11.818446 -9.196023 -0.009325549 -5.5575166 1.5757685 12.527233 -19.59465 -10.270603 11.321286 -11.4874325 -0.22087088 1.6033428 -0.5658649 -17.219349 4.9205475 -0.54972583 2.3727794 11.142681 11.563467 15.752762 -6.1356797 -12.692475 4.769934 -7.443564 -8.153419 1.8053706 1.1262691 17.010956 11.072133 -15.306906 2.1280081 7.569419 15.458804 1.3330101 2.6941662 -6.8162475 -3.769854 11.985022 11.782406 -9.931885 -7.540079 -2.6436749 2.6083233 -14.065798 -1.2549759 5.708054 -1.4725759 -12.408654 8.144696 3.8101022 6.565144 8.500051 13.281379 -1.7103753 -1.1148536 4.804707 -1.5622352 9.326552 3.4138973 4.7478895 6.143381 -4.7238126 -4.2888455 4.287699 12.572325 3.6569958 -2.9734554 7.389351 0.3233589 6.5926905 8.426374 -1.6961253 0.15173134 1.1009936 -14.463647 0.96173835 -0.13030869 -6.3987484 0.6372676 8.9614725 -1.4908645 -1.9598659 0.029815448 -7.0469527 5.8795376 -15.324422 -4.923253 -4.31509 1.9061177 -0.73398435 6.3789043 4.3053613 5.952049 -0.89368254 -7.6612043 0.36209387 2.4504313 9.061255 -1.3368506 -8.513094 -6.800091 -4.422007 -0.6565089 -3.5095274 0.7723882 -0.27652574 -3.3253155 0.78745043 2.1691384 -5.643121 -2.137227 5.3539505 1.2517062 -5.8740363 2.7445939 2.439329 1.5664225 5.705291 -7.281079 -0.37782764 -1.1013813 -5.582057 -5.6995635 -4.6651707 -5.104605 -0.22732124 -2.711914 1.9345953 -4.541669 6.170122 -5.6856856 -0.48768157 -6.796273 -1.3235077 11.923224 4.2388263 5.474923 -3.2007904 2.8669326 4.5823317 -4.710643 -14.677608 -4.354949 -4.4539413 2.6186843 7.3889146 -3.89849 -5.042601 0.45960814 11.498138 8.904217 8.563879 -0.81685036 18.96829 2.836447 -1.6303029 -18.537676 7.8752494 -3.39185 5.644175 12.532917	Phorbol 13-acetate 12-myristate is a phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted into the corresponding acetate and myristate esters. It has a role as a protein kinase C agonist and an antineoplastic agent. It is an acetate ester, a tetradecanoate ester, a diester, a tertiary alpha-hydroxy ketone and a phorbol ester.
70679094	3.4715528 11.436065 5.2620153 -16.083616 3.7138143 -18.68423 -4.950049 10.401805 -6.3370085 7.3161473 10.409717 -18.942421 -2.244667 -2.4499974 -1.0337733 -8.401264 -1.9148684 6.7526913 -28.32724 3.2955606 -14.320608 -13.589921 -5.055787 -27.929039 -9.935282 16.84792 3.260817 18.982336 -10.870063 -12.327312 4.3606906 -10.57191 -1.3581166 15.405249 21.912226 12.431723 -12.407854 29.76626 -5.5025907 14.067431 -8.409549 -18.369932 -2.4810567 -3.0530272 -21.330399 -0.9511865 -5.4788346 9.647993 -1.8251761 22.4779 16.600853 7.049234 15.609922 10.216693 15.622541 -13.961673 2.3893209 2.5712671 0.5987361 -8.329843 -2.9743373 -25.351002 4.302192 26.696306 9.356468 0.7972542 1.3252406 -0.09367359 4.486544 -9.013169 -0.40894789 -0.25494406 -13.05731 12.808776 -4.82517 -1.2343416 -9.315893 16.094625 1.7594678 5.342126 -17.665028 -5.418071 -0.6461671 15.81547 6.6512046 -2.642863 10.565969 6.52853 27.783157 -13.580017 4.252292 11.303035 10.714582 -2.529348 1.3378441 -2.7926705 4.551791 2.7983758 8.261267 15.142077 14.501458 9.300321 -14.823111 -1.5542464 -11.413304 11.401801 1.3968097 6.0648956 7.9058666 18.98984 -13.162081 11.866921 -14.584239 -4.7390437 8.624428 -6.7817764 -6.6331906 10.674326 15.910385 23.32206 26.941824 10.115417 -18.176662 -0.6686832 10.297349 -37.512615 20.507467 25.654045 -3.9259787 14.59551 23.52577 -12.464231 -11.823768 13.50021 21.306307 -5.484136 10.6226225 4.0283594 32.389507 2.6015491 -16.932644 2.434049 4.166454 12.132655 30.429163 -33.412937 -13.905956 27.282896 -22.329718 2.2419543 10.128938 -0.5234257 -17.154715 9.058931 -10.9674225 8.495608 16.722965 24.370985 36.0445 -3.5812 -25.435993 5.779947 -13.584592 -16.417242 17.576378 2.6520414 22.86692 20.494099 -11.652119 13.637544 9.0784 22.988338 -0.6948385 -0.5298937 -7.0665407 -2.3210573 31.880465 15.894698 -27.872139 -28.829224 -1.6284971 4.2640696 -13.700835 3.7363353 15.499002 8.662824 -2.3318315 -2.4075727 12.119602 19.32663 8.518053 27.24981 -5.835421 -0.7338815 -0.24095067 5.917609 2.1758265 14.766378 12.356425 3.5134435 -11.472904 -1.6545614 9.048642 12.086631 5.847929 -16.767931 0.43167377 0.11550762 1.0794115 3.0579672 -6.094376 -3.635748 6.1757097 -20.04912 -2.7893958 2.396435 -14.349854 -2.5275652 18.653522 -10.51153 -7.711353 10.508999 -9.465377 12.000305 -37.06895 0.72215825 -14.60712 1.6436979 -12.0979395 18.787552 0.027045563 4.594559 -10.583408 -8.113596 2.050036 -0.8300906 25.786493 1.1249193 -14.450824 -0.880918 -4.7774596 -7.6316166 6.9586124 -6.805788 11.996128 9.93208 3.5443258 -9.125212 -9.321873 15.073813 13.305908 -0.18948416 -4.2502236 8.265776 5.9450674 -3.8378003 12.528757 -19.626656 -17.036148 -5.883185 0.8350666 -13.351852 -0.721774 -7.7631207 12.079298 -1.7304916 6.31221 -10.278936 19.043243 -7.762281 -10.466829 -8.283117 0.6400033 4.8369193 8.761593 28.807072 -7.2879214 -8.99375 17.449247 -6.3068013 -10.713945 -2.0354235 -5.3303237 -3.0689645 23.10114 5.5049157 -1.4273299 -2.0072064 18.540071 13.772324 18.196472 3.3133144 19.532888 -2.6666412 7.603433 -19.854427 9.356134 -2.0246282 11.403698 10.822248	N-heptacosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
5955	1.4664321 6.095341 -0.6007734 -2.0776463 1.877584 -5.0977416 -5.0683928 3.4158123 -2.880988 2.831364 5.9457626 -3.696804 0.3607192 5.0073485 2.9813983 -3.1231897 -0.72119147 0.28661782 -4.5339017 2.770225 -4.436428 -2.4269145 -1.4922919 -2.877301 -1.337839 0.4710357 -1.7544342 2.99499 -0.8962971 -4.3396735 -3.3071208 -2.5825894 2.4523745 0.4427473 0.010445382 3.1772237 1.202159 2.7435482 0.71867883 1.2683718 -2.6380374 -0.67588603 1.7182816 -0.82102543 -1.038591 1.5482702 6.328978 -3.5281935 -2.8785203 -2.2973528 5.467946 -1.3492963 2.6147647 2.999868 -0.73039937 -1.5938016 -1.8697616 -3.4022665 -4.8797336 0.9831449 2.1040857 0.6501499 -0.90549386 -1.4021329 -0.3585007 3.644546 -0.44310474 0.8288317 -2.3159282 0.5872171 -0.09263158 -1.0412785 -0.012264729 0.030110613 -1.8363727 -2.276128 -2.1410332 3.0420864 5.1723185 2.570111 1.7658601 -4.654741 -0.5412759 -0.40179244 -1.2891555 -1.6215737 0.25502342 -0.5902996 2.9802241 1.3645856 -0.9649422 -3.9831457 -0.055402666 0.12955971 -0.5339484 1.8042895 1.524335 -1.6705632 -4.7404404 0.5069909 -2.267259 -1.0295744 -2.223695 -0.8715001 -0.9111509 -0.05470629 1.4915898 -4.26156 3.6143959 0.46154705 -3.5266402 -1.5248773 -2.6519647 -1.2989738 3.9144244 -0.73067176 0.46278942 -1.1422911 0.7960402 4.6246843 3.4946775 -2.2678065 -4.2933702 -2.5294592 5.729184 -4.802213 3.036745 3.939452 0.73512816 0.7236494 1.1804165 -2.380653 -4.5555053 1.1606821 2.9701076 3.726936 -0.23210621 -7.360965 1.2678996 2.1419883 0.79352844 1.3811791 1.2245026 3.173356 7.4645243 -1.7652745 -0.4341761 3.7488708 -1.6424625 0.18315709 6.452658 -3.8007905 -6.917842 -1.2879158 -0.72819275 0.364038 1.6420127 -0.5073803 -0.19028784 -3.0006154 -0.20746875 0.59155655 -3.5500598 -0.58495486 3.2159638 -2.4373484 6.544745 2.9131215 -3.8543727 -3.0079017 1.7773013 -0.25358352 4.4169927 -1.6126275 4.4820623 -1.6903894 5.3324895 0.34334016 -3.6213539 0.38614866 4.4981103 -0.018436786 -4.501054 -3.5273726 0.7393095 0.5656623 -6.9186296 3.0293984 -1.1456177 -0.5621352 7.0907626 1.1581701 -1.8867795 -1.7164736 -6.3486266 -2.0084386 2.566114 -0.37538618 -1.3061771 -1.0224715 -0.6513249 -7.5361724 2.4507885 2.509286 1.1671168 0.81239974 1.7184749 -2.5104072 5.300608 2.8193388 -2.6335177 5.567511 0.46473905 2.844702 2.9456224 -0.79363346 -1.3624601 1.4797226 -0.9215627 -1.5756011 2.6853101 -5.6280675 -3.7723668 -3.8392935 -2.942935 -1.4343584 6.9730034 -4.121059 2.7736328 -3.6209428 1.7050279 6.373329 2.9068837 0.24360582 -0.17619403 -1.0167698 -3.6319518 0.8269543 1.8129139 0.18974343 1.7297202 -6.17018 -4.38324 0.76881415 0.2756219 -0.8510852 5.063304 0.8308662 -4.358894 2.2823982 0.05707424 6.2516766 5.944654 -1.8721797 -3.6617088 -1.363939 3.0845683 -2.9963427 0.34538606 -7.2677774 1.0860357 -1.8061213 -2.985271 2.7520223 -3.2802699 -1.1028433 -2.2922728 2.428664 1.9354774 3.6009421 2.3159888 0.4691677 4.3647485 7.7691555 7.0698185 -2.9749582 5.307431 3.5115824 0.74150455 -1.1240804 -3.880973 -5.1351943 -4.045506 4.066289 3.3261526 -1.8789994 2.9931846 -0.8283085 1.141482 0.08177928 4.394106 3.0620406 3.1721222 -2.947969 4.717866 -1.1657202 -0.24509037 0.9989264 2.2627301 1.4473597	4-nitroquinoline N-oxide is a quinoline N-oxide carrying a nitro substituent at position 4. It has a role as a carcinogenic agent. It is a C-nitro compound and a quinoline N-oxide.
3007	-0.9648841 2.7074587 -0.9548412 -2.3067338 0.4384145 -3.3062048 -3.4822738 1.0577126 -3.58083 1.186147 2.4320817 -3.4297268 0.5082044 2.4672394 0.8168898 -1.5707126 -0.40595132 -0.21670775 -4.320537 2.245768 -3.2099 -0.3491925 -0.9594065 -2.7827194 0.03971643 -0.047580272 -0.9387346 2.8587363 -1.0270424 -2.5451655 -0.5580158 -1.1554883 0.3931551 0.40004736 0.5040372 1.5329303 0.9323472 0.61009437 -0.37527686 0.9588954 -1.6342269 0.39893878 0.95296025 -1.7671261 -3.0974145 -1.7047354 2.4943697 -0.9748465 -0.73568773 1.5463585 2.9762244 0.6977452 0.22615762 1.0332857 -1.3760654 -1.1044093 0.03396467 -2.5145168 -2.4979143 -0.7256946 -1.4194292 -0.9985353 1.4245427 2.4910767 -0.78237206 2.163837 -0.37078625 0.21359824 -1.275706 1.2943553 -0.90004575 2.7175946 -2.2960258 0.12789471 -1.1110818 -0.0965192 -0.7874477 2.414059 0.90553045 3.8136597 0.21197587 -0.32868585 0.7761237 0.6969233 -0.8765204 -1.0730591 2.2085454 -1.2701381 3.5269237 -0.52620846 -0.8172567 -2.9814653 -0.6459141 0.2040739 0.098459214 1.0860362 -0.97657204 0.8857536 -3.7294278 0.11919182 -0.23680171 -0.2579475 -1.2538456 -1.4995836 1.2299054 -0.081367865 0.9282193 -1.4906243 0.37202382 0.10755029 -0.5608594 -3.6006236 -3.518478 -0.9128301 2.0706615 -1.6456794 3.029599 1.180533 0.40669465 2.3459914 -0.051434547 -0.19903709 -2.8079286 0.9510379 2.955183 -3.21059 1.7018684 3.5599444 1.2144591 -1.1199626 4.6367836 0.015841149 -2.9951541 1.1367054 1.8044829 0.5607202 -2.1654232 -2.0605288 1.1354262 0.29552037 -1.0495592 0.29843304 0.021318246 1.9649799 5.2958636 -4.194953 -0.15710647 0.7804719 -3.2609427 1.2024071 4.436263 -3.3057873 -5.644369 1.3853332 -1.031224 0.202732 1.0164573 0.72150904 0.7262559 -3.471402 -0.5687252 -0.35238162 -1.5973924 -2.5204568 1.984243 -1.2606275 5.3553853 1.4761795 -0.30425417 -1.4408672 -1.2410458 0.24552687 2.3042192 0.1044614 0.999037 -2.9225101 3.7768183 0.0923283 -4.876759 -3.3950164 4.403254 -0.08287442 -2.5009854 -0.6716361 3.266241 1.5470388 -3.0492404 1.4762452 -0.32159826 1.0718186 3.7096846 0.19303958 -0.4688897 -3.0208275 -2.157063 -0.88643044 0.8533353 1.1650214 0.21457306 -0.77102023 -0.36952075 -4.1954865 0.77426136 0.85111856 0.8278519 0.012098417 0.88834614 -0.9069656 2.8938015 1.1466371 0.045114458 2.5128124 0.20449947 1.101378 1.1742768 1.1295689 -2.2508304 1.9724138 0.4808551 -1.3630121 0.46486405 -3.831911 -2.4534914 -0.90544134 -5.007434 1.0712045 1.9227296 -1.0944935 -1.2030728 -0.052948013 0.8231515 4.788487 0.19259922 -1.479073 -0.013823092 0.09511009 -0.58877474 -0.24128775 1.0404844 -0.19992344 -0.4097309 -1.2239166 -0.09757344 0.14749075 -0.02420544 -1.513315 0.2406731 -0.81056523 -2.526082 1.2655619 0.7653151 3.1202168 1.3256809 -0.39647347 -1.9378136 0.39204612 2.1223094 -2.1895351 0.3525255 -1.7483071 -0.7350237 -0.94120014 -2.551865 1.3144073 -1.1086034 -0.38004243 -0.15978211 0.86228335 0.8411006 1.9430735 -0.018564064 -1.3107312 0.5008522 2.8154404 5.2234654 -2.4166744 2.0849762 2.7156243 -0.4580853 -0.92582077 -3.1710665 -3.8843935 -3.006448 3.7986841 2.906378 -0.94495356 2.3377197 0.27828526 2.1694417 -0.6970091 2.3621066 0.8459061 2.4402964 -2.2479553 0.1961554 -2.5918708 0.2885741 0.94177735 -0.59615064 1.9298351	1-phenylpropan-2-amine is a primary amine that is isopropylamine in which a hydrogen attached to one of the methyl groups has been replaced by a phenyl group.
5318042	1.0753553 2.1628177 1.2364972 -1.819185 -0.470799 -1.166871 -2.1599097 0.14350542 -2.283022 2.4434712 3.4766397 -2.0802727 1.2830397 1.0171856 0.5290233 -0.88747454 1.6693679 1.4036381 -3.3301058 0.4833349 -0.11421727 -0.60651886 0.1833216 -2.8220499 -1.3998008 1.0953128 0.48096836 3.6358628 -1.4360416 -2.1286905 0.35047227 -1.6563483 -1.0519432 1.512081 3.9341617 1.9089512 -0.40687832 2.4184358 -0.048008822 0.9326576 0.39849553 -2.3733726 -0.21604031 -0.86997694 -1.8688648 0.95881945 0.07609431 0.8986749 0.24080522 1.3789815 1.5045509 1.0084101 1.9918234 1.2887487 0.063520476 -1.6079863 -0.43008867 0.21296327 0.025655419 -1.7075387 -0.12521444 -2.4979463 -0.13984719 3.7028513 1.3600425 0.043810725 0.21571344 -0.9003137 1.1650876 -2.082207 0.7353245 -0.52000415 -1.3681338 0.31634733 -0.17937446 0.5321073 -1.0109283 3.0599246 1.0564684 -0.034575645 -0.6337718 0.47784218 0.4947684 2.714594 0.29249555 0.067382485 0.21331075 -0.34003037 3.7204642 -2.324567 0.8907511 0.84249145 2.2043488 -1.0350792 -0.10902625 0.14424759 -0.09500195 0.9559425 0.99797606 0.81423676 1.1146411 0.32846415 -1.744743 -0.08287133 -1.8271239 2.0377514 0.10863208 0.48724586 1.1320788 2.0332086 -1.2997038 0.39289308 -2.754847 -2.1866007 0.12880445 0.06321061 -2.111465 2.0859115 1.7611754 2.5815518 3.6164184 0.5326706 0.90375304 0.42625237 2.1093044 -4.9109583 2.323341 3.4027574 -1.0411897 3.0943615 2.3146317 -1.6798337 -1.8470631 1.2078916 2.4871755 -0.3793233 1.0146921 0.30014437 3.9384573 1.7340584 -1.8089881 0.6029523 0.67216045 0.9765629 2.7851064 -4.46453 -1.4782602 2.8025386 -2.6477587 0.47125497 -0.55179155 -0.30913126 -3.4618216 0.9857901 -0.3127433 0.24710038 0.5923004 2.654859 4.5255265 -1.1127095 -3.354546 1.4965026 -0.7868513 -1.695358 2.354896 0.41082516 1.5634905 2.6551888 -1.563271 1.859946 1.0368909 3.0667858 -0.056188244 0.7939444 -0.93772215 0.72239447 3.1573968 1.5345645 -1.9553666 -1.4714236 -0.54286563 0.5739416 -1.604181 0.10159591 1.8964664 0.27260697 -0.31663007 -0.28835428 0.71602696 1.3884177 0.17031439 3.4192266 0.03971111 -0.1547095 1.0640457 1.5666051 1.7233968 0.59810174 1.5191783 1.2054298 0.6786157 0.4834451 0.76793444 0.5947174 0.72866046 -1.0908464 -0.16452855 -1.3705177 0.56148815 -0.04699269 -1.1965743 0.61757517 1.694712 -2.75386 0.7229178 -0.9672537 0.20831814 -1.3554072 1.9097472 -1.2694123 -0.7464137 2.3111737 -1.4612166 1.6628965 -4.1170096 0.91301274 -1.9941785 -0.3092381 -0.8476389 0.81604046 1.5160071 0.24761888 0.18343474 -1.2309599 0.45249856 -0.35599926 2.2912962 -0.8273918 -2.5328171 -1.6366911 -1.1426643 -0.60003257 0.6958684 -0.49838015 0.54860145 1.5666332 -0.37905443 0.19655962 -1.1186572 3.1903434 2.084951 0.52683556 -0.30578512 0.3407407 1.6661881 -1.9653429 2.4012055 -1.2536473 -2.4827526 -1.5114555 0.70126516 -1.5180886 -1.4467915 -1.2161764 0.94950783 0.6942407 1.8069278 -0.81651986 2.4344974 -0.6930541 -0.82643986 -1.1220859 -0.30672818 0.65905464 0.10849418 3.6153088 -0.2618271 0.36234933 2.1475034 -1.1095123 -2.1140327 1.7197827 -1.4430285 0.2517618 2.4167085 1.6550393 0.30783424 -1.3673996 2.2704186 2.6197774 1.2535213 0.6721028 2.1804178 -0.5244242 1.4974345 -1.3209575 0.48324248 0.5541013 0.5922955 1.084563	2-hexen-1-ol is a primary allylic alcohol that is 2-hexene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is an alkenyl alcohol and a primary allylic alcohol.
86289518	-1.9800475 6.5103173 -4.8150024 -1.3397942 -1.4694891 -5.3749723 -6.207204 2.032996 -2.1548839 1.3935924 3.355165 -5.504713 2.4244509 6.6558228 4.0787926 -1.188193 3.3500884 2.4582996 -8.169047 1.4822123 -2.3258626 -2.368825 0.99875706 -7.3825474 -0.75137216 -2.958143 -0.17680153 6.3665295 -3.0444055 -4.1711135 -1.5632467 -2.520051 4.4502416 4.1434817 1.2222357 6.3607135 2.5880072 2.3339171 -0.32832652 0.16717258 1.0478824 2.4556725 0.9380904 -7.0575085 -2.64042 -1.5697021 4.883024 0.17516309 -0.75316626 2.9925957 6.618531 -1.9543777 3.1187313 5.989821 -1.4178452 -2.84016 -2.86343 -5.696726 -3.6987908 -1.8309848 0.6431544 -0.30413693 -0.6455962 3.3957973 -3.6161387 2.121429 -0.07896582 3.0555089 -0.520597 1.2564594 1.8684858 3.5922382 -4.4622 -1.8086219 -0.76375914 -2.231248 -5.7873254 5.86137 8.657103 6.3770275 2.5650444 -4.0612035 0.40497825 3.642202 -0.83885545 -1.5581017 0.8050809 -2.736183 4.7465262 -1.0718594 -1.7284514 -2.9156125 2.213887 1.8740546 -0.119990684 2.9682138 2.0558183 -1.0660228 -5.663124 -1.6631918 -2.2738736 -4.4288764 -6.826735 -2.993693 4.333521 0.77486575 2.3624334 -4.162404 1.4812461 1.5370862 -0.013836723 -3.9014885 -6.3596296 -2.5579917 5.086184 -3.418165 3.3742013 0.9383621 1.8536286 7.193631 3.0635252 -1.2768292 -4.323276 -1.7391331 7.5581927 -6.8581357 6.492476 3.5131183 1.636769 4.170165 5.01036 -0.91914946 -9.30851 2.6654491 8.207954 2.7690182 -1.91336 -3.645201 5.416888 9.085076 -3.3744538 -2.125463 -1.5828378 4.3463993 8.808189 -7.7272234 -2.5521598 2.6652026 -6.4441547 2.9563277 4.758296 -2.9929707 -15.17411 2.914886 0.51575434 -2.0402606 6.818562 2.328732 3.0490148 -7.6493874 -2.7818213 -0.16710074 -4.773252 -2.5593245 5.110657 -2.7604585 7.314456 5.601559 -5.869235 -4.058797 -0.92559445 1.6303017 6.187168 -1.630763 2.3289857 -2.6444798 5.6807394 4.1989026 -3.3892488 1.7502804 5.5214176 -2.9653542 -5.8095512 -3.6312776 5.3471966 -3.022925 -8.366092 3.956993 0.31022677 -0.5617738 6.771841 1.8241304 0.33431584 -2.287487 -5.4514503 -0.8705923 6.124819 -1.8677787 -0.9031573 0.20781524 -0.32305697 -7.9873104 1.8956642 4.7817473 -0.045690987 1.17079 3.420413 -6.0116744 6.1547656 2.6737783 -2.0274038 8.696723 2.9100966 -1.7642617 7.8176203 -0.47928536 -0.73390687 1.1987422 1.0695968 -3.623626 3.3969874 -5.4524975 -6.720192 -2.6130676 -9.527372 0.22318317 3.8840182 -1.5702121 2.3301115 -3.1555486 2.19465 9.258759 0.56591505 -3.5013795 -0.37385824 -0.1826101 -1.0285401 -0.40225217 0.37474492 -2.273859 1.7034075 -4.368764 -3.1867108 0.58269954 -2.1451693 -3.8549414 3.7445564 1.7112668 -3.7895756 4.4133024 5.004063 5.325544 1.7837167 -1.2250057 -3.555927 -0.742249 4.056578 -5.6744404 1.0176283 -6.743394 -1.4710873 -5.7486086 -7.9612484 1.5751529 -8.013816 0.32875177 0.8353487 2.2442575 1.9510211 2.9303725 2.592685 -1.4054307 1.2909405 9.910513 6.197139 -3.1576307 3.4155934 6.204594 0.43272087 -1.795504 -9.468177 -3.1704698 -5.47784 5.6666985 5.08075 -4.244183 1.9541408 0.9053564 5.7862043 -0.5576749 3.1126013 1.3198061 7.872938 -1.968504 1.8162553 -4.047626 3.2809489 -0.7231283 1.4694786 4.837177	5,10-dihydro-9-dimethylallylphenazine-1-carboxylic acid is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 9 by carboxy and dimethylallyl groups respectively. It has a role as a bacterial metabolite. It is an aromatic carboxylic acid, a member of phenazines and an olefinic compound. It is a conjugate acid of a 5,10-dihydro-9-dimethylallylphenazine 1-carboxylate.
56941511	0.21384871 16.104376 1.2004776 1.6255922 3.1227505 -25.785597 3.495629 8.444191 14.721179 5.1263423 5.4035916 -9.015285 -7.2497087 13.397123 3.4449577 -3.5266056 6.9693413 -4.165556 -29.411959 16.920235 -11.7948 -17.05576 -16.89121 -6.1853695 -12.237087 0.32792762 0.54709333 10.516535 -1.9789455 -9.224082 0.1130909 -0.009181304 5.3778143 10.343467 19.707563 3.2082255 1.2234206 11.174551 0.20975105 -3.747542 -10.248687 8.582353 -3.7797065 -5.142457 -11.463741 0.6235888 3.7960694 4.252342 -0.5528132 13.1122 15.712988 -4.2560344 9.628306 6.6104155 16.505539 -4.9172335 -4.332045 2.2214522 -9.963957 -6.4774556 4.734811 -6.761048 7.0871468 11.167325 -7.8106847 2.9960487 3.841348 4.4172854 5.1756196 -4.278763 3.1204798 7.426539 -17.26125 7.3830805 0.080306 -2.8221488 -20.67563 13.469308 1.8985761 5.2389135 -7.704002 -11.20079 -2.8911498 2.9352026 -0.016199429 -2.9819686 14.646753 5.3862367 11.924226 -7.427392 -3.371703 -2.2648778 4.327932 3.902794 -6.6458044 -1.7506194 14.577866 -1.987126 3.8723452 -3.006284 10.217623 4.5744963 -18.162708 -3.0988832 6.642665 -0.4614503 2.1489716 -1.324919 4.3472233 13.185424 -12.678502 -1.4116769 -1.5170915 -0.98342735 17.5194 -6.9244533 -2.8107271 1.1073486 12.747509 9.294291 12.7675905 1.7580887 -23.343525 -2.6255498 10.030301 -19.705435 23.42388 12.733882 -7.3887043 15.494402 5.3167076 6.590526 -18.398647 19.23205 29.029219 2.5773678 12.6234665 -0.7834221 20.798153 18.647352 -2.1136649 -2.5098524 2.6786494 9.061352 28.311054 -11.18728 -6.165149 24.357962 -17.173784 3.0677567 15.245869 3.7581491 -22.728453 1.232493 -1.4778042 7.737395 22.56797 15.150354 21.191544 -8.902091 -16.08845 1.2176157 -21.399857 -2.6756647 6.5664496 -9.524453 33.898598 8.189078 -15.317745 -2.9784758 10.512223 12.398353 13.292651 -5.6253867 -2.4714983 -3.707307 21.111433 11.038144 3.2862868 3.3417788 -8.082364 0.8841325 -10.173924 -1.0285043 7.598709 -4.011555 2.8249588 -7.546774 2.5637164 -5.7000694 12.270177 7.9518223 6.5310125 0.78219897 -3.14052 10.023814 5.466014 -2.8981817 -5.683363 0.35653788 -6.2087626 -7.837069 10.1645975 15.435393 9.442758 5.067998 0.22186945 -2.3658035 5.947018 12.819833 5.2037716 -0.30607602 -6.6364613 1.7850461 -3.3356457 8.480621 -2.8021762 5.3352704 9.442414 -5.187081 -6.629664 -8.833256 -4.601825 8.162797 -6.9172997 -12.496677 -9.785417 0.9638649 3.0282924 -0.82029855 0.33213246 7.51797 0.017585374 2.9340525 -6.011018 -1.7667432 13.536675 -2.8839107 -11.805153 -7.109437 1.0877013 -3.400069 -3.9964333 -4.249411 11.200913 -1.6719166 0.7530102 -7.589703 -1.4780351 -2.7907574 8.10819 5.66227 -0.9048674 4.285549 3.460791 11.081442 -1.1568917 -19.010693 -6.6796236 3.2810917 -6.7367406 -5.9593086 -1.3171785 -0.69556224 2.7953737 -5.9492774 6.910755 2.8986232 6.674894 -3.92731 2.3287587 4.1816983 5.857357 -5.7720957 19.177887 14.32287 -1.4214075 -12.947648 3.557778 6.3445377 3.0528433 -8.286867 -5.064926 0.88828367 9.2878895 -14.040699 -2.8124993 -7.1527267 10.763344 -0.15249455 4.6702776 -10.125823 18.590454 -6.1721163 3.553997 -14.131863 -7.1658273 -0.06575757 8.147089 7.7125397	UDP-N-acetyl-alpha-D-glucosamine 3-phosphate is a UDP-amino sugar having 3-O-phosphono-N-acetyl-alpha-D-glucosamine as the amino sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-alpha-D-glucosamine 3-phosphate(4-).
13887805	-0.7326188 5.617528 -4.7227206 -2.394796 -6.6531944 -6.4857855 -7.9047685 0.11060846 1.7895507 5.667237 9.6903925 -9.930618 -3.3863072 15.077433 3.1449 -1.0549142 12.740076 0.3050176 -15.359794 5.055129 -2.1652057 -6.616275 -9.037945 -4.874922 -4.4529676 -1.2605684 0.7866398 16.484608 -2.8249521 -6.6986103 1.5950807 -2.0232186 3.160367 8.09416 8.76485 0.85014665 -0.730957 3.816257 -2.4325385 -4.6926823 -2.0089629 5.9119105 6.8920627 -5.304942 -2.5363595 -3.589733 5.1647573 -3.2734344 1.1087675 3.448299 8.700977 -6.2586603 6.3980904 4.0808473 -1.8096626 4.872333 -6.225566 -0.33830732 -6.1747527 -5.0713267 5.1580153 -2.7046764 -4.6590457 12.517337 -5.415775 -3.0966048 3.6734216 3.9623804 0.85686404 1.137727 -2.762677 1.4909438 -5.638793 -0.43447965 2.5531564 -3.7249684 -6.3969812 14.660568 9.619762 8.4662075 -3.2553532 -5.917757 -0.63289803 9.285488 1.4318776 -5.7055793 3.2895098 -6.0819693 14.851158 -8.873909 -0.21173556 -3.954815 -0.039933115 1.0238652 -4.450044 7.2646394 1.5456448 1.4513034 -4.2410207 -1.9132938 0.24954107 -10.035231 -11.747102 0.30171004 9.533603 5.5630174 -0.929558 -8.792778 -3.3143985 8.995506 -4.9791865 -0.22782409 -2.6886115 -4.3155084 13.943937 -8.154906 -0.64624095 1.4749837 8.4176235 10.408212 0.63189447 0.9589934 -5.4664264 1.5628573 10.493619 -14.117493 13.229653 7.302715 -3.5497262 9.187716 3.609622 0.87982285 -15.166868 7.4417825 16.804382 2.9018536 4.753656 1.9859052 8.285787 13.367864 -3.1613083 -2.3253548 -0.34207448 6.584603 10.91495 -6.65766 -8.083618 9.682143 -7.087684 -0.8755974 3.2467294 -1.603662 -16.713896 3.015368 1.0505706 -1.5392814 7.6308885 5.3063955 7.2125225 -10.021696 -9.575888 0.71795225 -10.592977 -5.0165086 -1.3857563 -7.644579 18.816975 9.323061 -10.34615 -5.7894034 -0.510422 4.6601844 8.965143 -2.240807 -1.2936013 -3.9335158 2.8458946 8.594257 -3.9639323 5.7635403 0.09107218 1.4806458 -9.913295 -3.1180184 6.2231474 -3.1306417 -6.6825137 4.8701987 0.45078924 1.1391927 9.61067 1.2110807 3.7191372 -3.7485867 -0.9876537 2.1358843 6.7596674 -2.6584296 1.5428905 4.6882854 6.9170337 -4.5087976 1.732388 6.8005147 4.5538692 4.602756 4.7301474 -6.117263 4.9925733 4.5743814 1.0723968 3.3712153 -0.5897621 -2.1809247 7.0339847 3.1811085 3.0182753 0.73829436 -4.4102893 0.6386475 7.2603536 -12.693912 -5.5026054 -3.3245013 -8.14332 -4.37598 2.315174 -4.774317 -0.15185864 1.1403491 2.3484979 5.1399164 3.5655375 -0.8812533 -1.451103 0.73624724 -0.34159675 0.75579405 -3.980603 -8.783379 -1.0671551 -8.150483 -9.135093 0.6297095 -4.161511 -2.5819013 3.151028 3.18044 -7.011099 -2.125117 7.5700774 5.471836 3.604879 1.7519186 -3.5032833 4.832741 4.4456196 -8.694978 -0.2787551 -5.932925 -6.236235 -4.8748097 -8.764072 3.738331 -9.834315 -1.2821301 -1.0530734 1.5444309 4.9356017 3.7133787 3.0890648 -7.012005 -1.9364891 12.764376 13.947095 -2.6538584 1.665083 3.7678113 -3.920129 -5.73399 -16.518454 -4.90884 -8.964471 6.3425317 3.8049119 -7.7449384 -5.2297487 -0.12910385 11.289544 3.9100447 4.272126 -2.7516434 19.377508 -1.9483136 0.32612836 -12.658149 3.0615654 -1.3921558 2.466616 8.138222	Verruculogen is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid isolated from Penicillium and Aspergillus species. It has a role as a mycotoxin, a potassium channel blocker, a GABA modulator, an Aspergillus metabolite and a Penicillium metabolite. It is an indole alkaloid, a diol, an aromatic ether, an organic peroxide and an organic heterohexacyclic compound.
45480568	-5.148931 10.646106 5.0614986 -0.8759459 0.58649254 -30.783728 3.9124966 -2.0532932 18.946787 6.5703273 -1.4822373 -7.2987046 -16.429329 12.607982 8.599683 -2.8583963 9.423067 -13.916839 -38.432224 17.33001 -9.636463 -24.736498 -16.755686 -6.560435 -14.330371 4.038957 2.766392 9.667982 3.3317902 -9.581536 4.1881967 -2.5949605 4.065437 13.732306 27.690557 -0.5537022 -8.16071 15.65564 2.5756917 -0.026411377 -17.422083 6.192169 -3.5395958 0.9434172 -4.279713 -1.0265238 -1.8520502 10.230939 -0.6628837 33.270576 10.806303 -5.032931 16.079542 0.59763145 24.725174 1.4246037 -6.9895706 15.951356 -6.0243993 -2.1635618 6.6817474 -11.136907 1.4048187 8.885067 -9.723407 -0.100584865 6.887965 7.6732173 -1.3038096 -12.660068 0.6813656 6.6854787 -17.41883 7.271008 0.4063124 -10.975666 -27.285013 17.582567 -0.6166957 4.6011586 -16.181387 -10.556251 -8.136139 5.1075554 8.654422 -3.920686 13.600815 2.5748272 11.790132 -5.4968157 -2.9222653 -0.5040568 -1.0723181 4.9556437 -3.2943935 -6.991189 12.748107 5.09831 1.9068565 -6.5515194 15.448128 -2.91243 -20.812843 -0.3398068 16.073229 7.1566253 -2.264099 1.622592 1.6460983 7.4078956 -12.33043 10.117762 6.388549 -3.0834491 22.641832 -15.495495 -5.6021757 8.558202 16.113514 11.789488 14.154086 5.487185 -16.619837 -6.0909615 9.9273815 -30.922144 26.089588 11.850927 -20.855412 12.366544 -0.6494358 6.066412 -20.04497 26.118835 33.217564 7.168049 7.7655325 -5.887833 23.360926 22.062513 -12.880524 -0.5999288 5.096651 5.8017025 32.788094 -9.979272 -12.419377 24.686714 -20.417944 2.883965 13.337166 6.6396003 -14.796182 6.7194614 -0.5296985 7.812668 28.711823 14.240609 29.95713 -8.054632 -28.178564 2.8478158 -12.756109 -0.22824913 8.557966 -3.5185125 43.24193 12.650961 -17.419653 -0.9977189 13.27653 18.776373 11.363095 -2.162286 -5.238799 0.92321444 18.144104 19.193218 -4.7406926 -2.7849565 -17.623096 3.223347 -15.682982 -0.05241234 0.7289025 -6.950171 3.8402123 -11.906351 5.3533835 -1.5808127 9.895721 8.546515 4.369152 10.605336 2.5515022 10.097122 2.6858847 1.288066 3.583968 3.5259426 2.1142113 -1.8586566 8.720003 21.502922 8.016874 -0.7561118 -4.104646 1.5526397 -0.44271448 12.017603 3.3308227 -4.347868 -12.0719385 -6.28873 -8.596638 13.052921 -1.9291621 1.0471809 6.087876 -9.44348 -3.529268 -2.2865012 -0.19720516 14.448824 -6.25458 -15.408106 -15.122708 4.4709177 7.714919 6.854575 0.44025803 4.032899 4.667704 2.6934617 -4.5451045 1.7719703 16.368689 -1.4912269 -21.586567 -10.088682 -5.908171 -2.0183055 -2.0906184 -3.1994083 13.349306 4.305171 3.2991474 -10.995334 -3.7405634 -5.335655 5.746867 5.1439695 -10.664598 10.66418 10.384095 13.503988 0.39931327 -22.375362 -9.543629 7.5441546 -12.534691 -8.239067 2.956753 -1.8885535 2.809697 -5.224011 10.814752 8.141014 15.823645 -2.424742 1.7700628 -0.8781706 1.6188203 1.2262135 23.057457 20.655176 -2.8178203 -10.081778 10.923459 10.263231 -0.27493924 -5.013766 4.0572295 1.6838653 14.534084 -13.612582 -9.906327 -7.23259 19.323427 5.706122 6.290474 -9.806031 26.807606 -3.3607137 5.4523473 -23.192673 -3.8794894 -6.681328 11.920828 5.3807197	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc is an amino tetrasaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via a beta-linkage and alpha-fucosyl-(1->2)-galactosyl residues attached at the 3-position, also via a beta-linkage. It has a role as an epitope and an antigen. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
10372074	4.429435 7.853606 3.223251 -4.156961 -6.2838383 -15.200798 -4.526242 -3.3795118 11.694848 11.760095 7.684039 -9.686024 -9.439535 19.5332 6.7863164 2.044127 19.489538 -8.146412 -24.050985 11.916192 -7.359573 -24.48546 -16.035702 -0.8658165 -14.869981 5.319332 0.021752283 19.08899 0.6650562 -11.320788 4.2637324 0.5915965 -0.91783214 10.942375 23.329426 -1.9538091 -5.10481 13.11816 -6.630219 -0.025159024 -14.771211 7.8114805 17.210588 -3.651929 -3.6848207 -3.1624968 -0.17436147 4.0368752 -3.4116015 17.233694 10.856199 -10.737234 10.249004 -1.3604594 10.4415045 12.232324 -4.253025 17.025663 -3.2675068 -1.1340907 11.089237 -11.5902405 -3.318827 20.559172 -8.5684 -5.088034 3.7932901 6.501642 2.1374238 -10.369411 -7.758112 4.548455 -15.02257 0.34130305 6.991651 -8.535687 -9.028336 20.341717 2.7868836 7.894273 -9.077281 -5.8980975 -2.7173738 10.510623 5.991017 -7.418222 9.669341 -5.6914277 17.090914 -5.184765 4.2063065 -1.8530444 -5.312362 4.6128063 -2.1042943 4.9601774 4.072078 7.8730416 -7.2031937 -6.316215 7.451929 -12.353747 -14.248535 2.045523 11.722587 10.125584 -7.5705576 -11.492332 -3.5552773 13.040464 -13.4553175 9.400176 6.777743 -3.3087032 18.952192 -13.0753 -1.5003928 0.9099554 12.898835 13.494211 8.125333 7.113082 -11.847642 -4.633889 14.553384 -24.926851 18.799763 7.3568974 -11.344624 14.255811 0.7935002 4.0913124 -19.552795 11.393039 25.043722 9.118363 7.2121534 0.46328092 21.568316 16.93006 -12.15959 2.0688417 4.055563 6.340556 13.739634 -12.631372 -13.962374 14.330081 -12.459875 1.711576 -1.2494247 0.7809446 -14.723156 6.2313256 6.067456 2.1578655 16.640055 11.65227 20.901785 -9.014007 -15.182612 3.6803412 -10.185115 -4.608148 -11.524047 0.26043648 27.051764 7.193732 -13.758701 -3.770391 8.459115 15.398214 3.8505788 0.42384452 -6.0625863 -3.16152 5.12556 14.29009 -4.5293503 2.126942 -12.516006 5.5093026 -15.725841 -0.3458804 7.6605687 -4.301403 -5.4332285 -1.9834459 3.1194117 0.105442144 14.757861 9.699016 6.4502935 -3.9476542 7.1997395 4.919119 10.889365 -1.0899725 3.1474414 5.4546747 4.877037 2.8352706 10.141353 18.268852 7.64443 4.5105906 5.9083114 -0.36276975 4.2518506 11.927604 3.364034 -2.920013 -12.8285885 -11.443816 0.50311637 6.90696 -0.24085602 -1.8822029 4.2973537 -0.36409438 4.795699 -7.493948 -5.677936 5.0451984 -1.9719936 -17.35373 -10.210213 5.7748675 6.060211 9.380366 0.07402122 1.4598138 6.7395163 -3.703034 -0.29866415 3.339341 10.398093 -0.10793752 -11.740051 -15.829595 -8.566793 -0.33326423 -8.1259 2.4833024 -1.3025434 -1.4148216 -1.7110529 4.0156994 -5.204376 -9.837583 4.220236 3.497297 -8.573117 5.4058347 6.2981415 15.152324 5.5250916 -13.175248 -0.94671243 3.13144 -16.425697 -0.8197814 -6.1035914 -0.71899813 -3.9280481 -7.610507 7.694895 0.016991422 10.670997 -5.3048515 1.2633175 -1.570124 -4.588336 12.580146 15.415753 7.164351 -4.146998 -1.2553462 -0.167089 -3.291807 -13.205735 -6.204548 -0.38229123 1.2655386 3.526435 -12.899703 -16.596735 -2.9642463 18.022854 7.594148 7.3835444 -6.8440967 27.110313 4.686095 -5.056572 -24.173065 0.7471452 -7.2718754 7.4106545 11.092843	2alpha,3beta,23alpha-trihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of asiatic acid with beta,23alpha-trihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a monosaccharide derivative, a beta-D-glucoside and a carboxylic ester. It derives from an asiatic acid. It derives from a hydride of an ursane.
126961722	0.23684043 4.6500115 -1.1585982 -2.7489228 0.25925186 -5.270798 1.2725991 4.3575764 -0.79886407 1.7600086 2.4464657 -4.768284 -0.46695468 -1.0563176 -1.7036538 -2.3428035 0.121467054 -0.29447582 -6.805528 4.511411 -4.49385 -5.6286583 -3.9737124 -3.302665 -2.5154011 2.403598 1.2514498 1.2384841 -2.7042665 -4.0857224 -0.88410735 -1.0555582 2.4555256 4.242408 3.1007712 2.9776862 -0.4684974 3.822162 0.60501146 3.6895475 -2.7048323 0.77784526 -1.7954564 -1.0515999 -6.2322054 1.7915628 0.27723628 0.792035 -2.6544127 1.7038035 3.6385322 0.5065434 1.0642902 2.4709187 3.8930016 -0.16466902 0.5717106 0.08535579 -1.313354 -2.6413763 0.27519825 -3.1800575 4.9025464 4.916549 -2.8810897 2.9588256 1.7880999 1.632459 0.8005165 1.4417169 1.5069442 3.5779026 -5.925987 1.1445584 -1.5734756 -0.6699721 -3.1154242 0.7958642 0.29010108 3.1464565 -3.3698492 -3.396505 -1.4261721 2.0761933 1.2305603 -2.1922357 1.4318445 2.8988776 3.5100393 -0.17579064 -1.0799953 0.36014035 0.28907216 2.7986076 -1.4839919 0.9537437 3.321635 -1.8371052 -0.45770672 0.50497466 3.535822 2.6951072 -3.5545347 -2.3179138 -1.332661 -1.8710226 -1.0138316 0.22866751 0.57253706 3.2188056 -3.4322422 -1.8037207 -2.914154 0.70351166 1.3331997 -0.8958423 0.91382366 1.1188269 1.4908321 3.287556 2.0178392 0.13598543 -6.2999496 -0.560138 0.7490774 -2.4791026 5.8089094 5.1732354 -1.2085804 2.122803 4.527444 1.4158243 -3.4069927 3.5893638 5.4920864 -1.2430122 1.1882727 0.04670038 8.554369 0.61489165 0.01707146 0.28359625 0.8092942 3.8366694 6.5002284 -6.625814 -2.311146 5.485169 -3.9949994 1.8067713 3.3505507 -0.4454779 -5.330587 0.6691309 -0.6141651 2.3333015 6.3029423 4.300083 4.752735 -1.8870958 -4.5684667 0.5687283 -4.0056047 -2.0618615 1.4385395 -4.5410466 7.448693 2.3583102 -3.3654704 -0.62437016 0.50042045 3.1351244 2.7969995 -0.35458064 -0.71501553 -1.6600753 8.694348 3.6602836 -2.507972 -4.279383 1.5011265 -1.7837298 -4.174866 0.773917 4.440197 2.5070896 -0.6299649 -0.89297724 1.8481448 1.0338643 4.9635305 5.199476 2.285181 -3.2652493 -2.2479916 2.0187483 2.2654026 1.542441 -0.6021515 -2.080276 -5.238329 -1.9042172 3.1004524 3.083545 0.61031485 -0.5726587 1.6131605 1.5697775 3.5793858 3.9951649 1.4089836 1.2942655 -0.30642843 -0.2612651 1.8142896 1.0048305 -3.9751241 0.7653739 4.9295197 0.113385856 -2.3697627 1.4892308 -2.659564 3.1234362 -5.556299 -0.8019662 -2.5968292 1.6592453 -3.7549915 1.5365721 -0.15428649 2.8858871 -4.331971 -1.214556 0.13337207 0.9299911 3.1797252 -1.3346344 -1.1940048 -1.3477906 1.127329 0.32141507 -0.38265193 -0.7716222 2.0282729 -2.650005 -1.304221 -1.4435824 -0.95368814 0.5781465 3.787612 1.267077 -0.7773298 2.0288181 -1.0350283 1.0565566 3.2355428 -3.9747443 0.17555474 0.3727092 -0.25978124 -3.8450391 -0.24761073 -0.23381525 2.9045725 -0.5045681 3.390333 0.31058842 2.8643022 -3.1021624 -1.7429053 1.9130646 3.4732983 -0.24821454 3.917933 1.7241524 -1.3247117 -2.440208 -0.7434098 -0.41140878 -1.6165274 -1.5539083 -0.47171748 -0.51661533 3.7640586 -2.7549152 1.4813755 0.0048704892 2.217221 -0.8511785 5.533619 -3.5435443 2.6684866 -2.122639 -0.88833296 -4.273875 -0.18563561 1.770346 3.9166665 2.6001444	N(5)-phospho-L-glutamine is an L-glutamine derivative in which one of the side-chain amide hydrogens of L-glutamine has been replaced by a phospho group. It is a L-glutamine derivative and an organic phosphoramidate.
124202369	0.09534569 9.019381 -8.15919 2.1000462 -3.137693 -7.1747465 -8.868648 2.5136852 -6.547104 6.099291 7.3775 -9.289322 0.27953482 12.933756 4.8091636 -0.6070637 5.69561 3.2898743 -12.206904 7.649373 -12.888413 -3.8674276 -3.1941907 -6.2429276 -0.556533 0.5909319 -3.4426312 11.760524 -3.576241 -3.678264 -1.5427808 -0.3092728 7.393539 8.250524 3.7636795 3.4471803 -0.5894647 0.9872897 -0.41350448 -4.147417 -3.216507 3.8476467 7.5927663 -5.7409005 -0.8505828 -3.2957716 10.354697 -6.3596926 -4.147126 5.312242 8.573019 -0.032085598 7.7024827 5.329375 -3.457409 4.006873 -5.670174 -3.6462708 -8.459112 -0.77247834 4.870485 -0.13232209 -4.116771 1.9926895 -2.891535 2.6824393 0.68409014 5.8084264 0.44428748 -1.6325594 0.80677015 5.3323393 -0.97806615 -3.5819194 2.1569424 -7.284867 -5.6976852 14.3051195 12.861708 9.489171 2.661348 -9.307725 1.3206092 5.1394215 2.9940972 -6.7659745 1.2542509 -4.943747 17.625002 -7.82193 0.8966862 -8.29535 -3.5152125 2.1935062 -1.8023151 8.652171 -0.09380135 -4.7339635 -10.22014 -0.08619641 -5.6467876 -11.10787 -12.871863 -3.943944 11.98502 0.4629146 -3.1985648 -8.383024 -0.89107364 7.763783 -9.535549 -4.892727 -1.5433731 -0.9646435 12.016527 -5.346791 4.56848 -1.0660671 4.5732985 10.439774 1.6153586 -1.0411536 -13.6347065 -7.0464015 15.029854 -12.088461 13.20203 6.390103 0.036599427 7.866153 8.425791 1.643806 -14.816455 5.476552 13.369848 6.040327 6.3854136 -4.7850285 0.30419648 10.365724 -2.865437 -2.6870477 2.3807662 10.381071 12.453601 -2.9604027 -6.3588347 5.903422 -4.461392 1.0872804 6.9210043 -7.7262383 -13.646128 -1.4457073 -4.3435864 -3.488741 8.977024 -1.261098 1.107965 -8.04389 -0.7520845 -0.31926462 -14.689141 -2.2442114 5.967924 -7.8428864 14.058033 4.8397794 -6.429699 -6.7831573 -3.59223 1.0657378 9.635699 -5.2279496 5.347017 -3.5726247 1.9440148 4.223409 -4.7202935 4.8887043 6.6506205 5.7424603 -9.526198 -2.7412884 8.995515 -1.4501975 -7.050328 4.159554 -0.44448364 1.2318933 11.404009 2.9949818 6.3400874 -2.2821546 -9.503787 -1.5002831 9.354423 0.053801667 -2.562467 -0.49605438 1.8786693 -15.66451 5.8750935 6.5645304 4.3522105 8.869213 -0.17086938 -4.0578785 3.1088383 8.794972 -1.6623352 8.955597 1.7770518 0.12106129 13.210988 0.6784686 -1.3014593 -3.0736852 -5.2969112 -3.3161345 7.8971233 -13.914949 -10.394739 -6.7111735 -7.2877774 -5.529456 6.627175 -5.120619 2.2402017 -1.6115929 -1.6602943 12.452006 8.764463 -3.4569144 -2.3317144 1.3887069 -0.05203075 3.034386 0.38233012 -7.378722 -0.4566783 -13.254345 -9.664549 3.3952081 -8.415693 -4.183241 10.048464 1.2214402 -9.1434 0.99486315 5.4806437 10.132013 7.6224585 2.5381546 -8.373089 3.8070965 8.502458 -10.170592 1.0366708 -9.930738 -8.340436 -1.911356 -9.4089155 6.775562 -16.202477 -6.307104 -3.1178725 -2.635737 4.821695 9.677795 3.309057 -2.5810864 -4.258927 10.514144 16.002962 -9.458531 2.9202585 3.7998397 0.8312581 -5.8751245 -15.243235 -13.253696 -9.484083 13.262183 9.698362 -11.049866 -0.106616184 -1.1929662 11.291589 2.5922453 0.45430553 -2.3207715 13.49759 -2.8970406 2.4132295 -5.289698 5.2180533 -3.4850857 -0.121489525 7.0535502	Cadabicine sulfate is a spermidine alkaloid with formula C25H29N3O7S that is biosynthesised by Arabidopsis thaliana. It has a role as a plant metabolite. It is an aryl sulfate, an azamacrocycle, a cyclic ether, an aromatic ether, a secondary amino compound, an enamide, a spermidine alkaloid and a secondary carboxamide. It derives from a 4-coumaric acid.
6740	0.8878629 4.826631 -1.4623601 -2.1469688 0.7341317 -3.686192 -4.430744 2.1618466 -0.5951075 0.10160965 4.9185658 -3.4414299 0.4186694 3.6203558 1.2560022 -0.7319171 0.3584288 -0.35723454 -5.3427424 2.5993261 -3.7088046 -3.0488226 0.543748 -3.0522702 -1.4156771 -0.45690373 -0.9549722 3.4776027 -0.6767216 -2.481823 -2.138093 -2.0258036 2.9643607 2.4954782 -0.059923474 4.844178 0.72504413 2.5036373 0.41348344 0.8083806 -1.9711335 -1.535541 1.0342551 -2.8313484 -0.82071495 0.16875139 5.075054 -3.1557853 -1.4552584 0.76886815 4.21914 -0.59010816 2.9054787 3.2252474 0.6972722 -0.06494242 -0.54052 -2.351649 -4.040134 0.55839694 1.4608681 0.63569087 0.20409223 0.42325515 -0.32224333 2.0909674 1.1069262 3.348547 -1.0894909 0.76319486 0.8766432 0.13840692 0.23052281 -0.26270998 -1.1859478 -2.4283059 -0.15442857 2.6298604 6.390989 2.0309193 0.86536115 -3.7783213 -0.44217825 -0.28401896 0.014590949 -2.3807561 -0.38451108 0.107601196 2.8442285 0.78744954 -0.90555936 -1.8797938 0.34878898 1.2884934 -1.0556495 2.3062017 0.81452906 -0.08964246 -3.3072062 0.63789016 -0.54556185 -1.2253323 -2.6886315 -1.4223474 -0.6955769 0.037222624 0.50691366 -2.7277935 2.8727548 -0.7272468 -3.3505108 -1.8358889 -1.3848625 -1.3899238 1.5599279 -2.029663 -0.50937074 0.19477639 -0.27517048 2.5031474 2.3815916 -1.3301904 -3.2744806 -4.0073247 3.929105 -2.3369982 2.5674458 1.3996524 -0.34006155 0.658406 0.22369 -2.5198715 -4.3326945 2.1297774 1.8094246 2.5373843 0.2304962 -4.0251107 2.618647 2.2640016 1.4006162 -0.69662297 -1.6147776 1.8502903 4.98095 -3.232169 -0.65959746 4.2860184 -2.329692 -0.25066322 3.4256654 -2.5780094 -4.9860463 -0.84029835 0.87103015 0.009891522 2.8555565 -0.12149122 -1.5667652 -2.0262983 -1.2030758 -0.058992043 -3.4639719 -0.7511849 1.7176431 -1.8562404 5.129486 3.7078168 -3.664662 -3.0512872 0.4878713 0.79760355 4.0363913 -2.5545819 3.0439768 -2.2774947 4.689678 0.38468626 -2.7404141 0.80292857 2.7261546 0.5562401 -3.3129983 -1.6575819 0.8569545 1.3474128 -4.933712 2.7102437 -0.17256075 -0.33719128 4.5395355 1.7672824 -1.2782052 -2.067834 -5.3081703 -1.686581 1.2580986 -2.2343407 -1.2801133 -1.0969192 -1.3482553 -4.936001 2.6632261 1.8502085 -0.07459593 0.057972476 0.29592323 -1.4975446 3.5351348 2.2161746 -2.9024212 4.663426 0.8885461 2.2226434 1.894733 -1.5754467 -0.7984996 0.33000228 -1.3696387 -1.0246179 1.6863492 -4.135571 -3.4316747 -1.9455969 -1.7680417 -1.256211 6.834999 -4.9909945 2.110415 -3.811523 2.0160563 6.005482 1.9411169 -0.08739084 0.30345964 0.3955161 -2.0815246 1.1031172 1.0562794 1.7523956 1.0362805 -3.7458003 -1.9354082 1.4842548 -0.5551718 -1.0524358 4.385847 0.9628563 -3.8217235 1.4111197 -0.40527558 4.0717106 3.7962694 -2.8211296 -4.235921 -2.335665 3.5510783 -2.2491076 1.0263164 -4.9805837 1.0058798 -1.0393748 -0.9246733 2.6312225 -3.7146738 -0.9001518 -0.9745448 1.0849168 1.2681911 2.972013 2.0758412 -0.42566317 3.3910975 5.153774 6.180626 -3.9484446 3.5483346 2.5820704 0.37965637 -0.7247455 -5.5715976 -3.477011 -3.450935 3.066886 2.0294063 -0.6466017 2.0311263 -0.32741898 1.3885975 -1.3753535 3.3465571 2.6944163 1.9744871 -3.6988323 3.8064227 -0.4842534 0.53033507 1.3676116 0.35854363 1.2097218	2-chloro-6-nitrotoluene is a nitrotoluene that is toluene in which the hydrogens ortho- to the methyl group have been replaced by a chlorine and a nitro group. A low-melting (37 ℃) solid. It is a nitrotoluene, a member of monochlorobenzenes and a volatile organic compound.
443872	4.4426446 6.4458838 -3.5550213 -1.5364362 -7.3145366 -6.167228 -6.9289207 -3.4885337 3.9866006 8.239267 7.7520404 -5.524191 -1.6944736 13.238507 2.7770119 0.5834029 14.091771 -1.1190758 -11.184312 6.6227474 -4.2600183 -11.9337015 -10.12665 1.5248616 -8.574842 1.2137687 -1.4971875 15.660977 0.37875837 -7.0590887 1.3491513 -0.23131067 -0.61113155 7.2124023 10.55103 -0.2856295 -1.6603755 5.5393996 -4.141543 -0.60880494 -5.257379 5.513548 13.858931 -4.4979105 -0.29214147 -6.603031 0.82702833 -3.2218611 -3.4983609 4.3874483 7.9455366 -5.9104037 5.005405 0.99936086 1.9044778 10.142166 -1.3873652 5.5365257 -1.9381402 -0.49371243 6.9585376 -6.162151 -6.214175 12.4314165 -3.2337263 -3.537754 4.3604174 5.79966 3.5386136 -2.0393593 -4.5077286 1.637628 -6.037568 -0.9752878 6.9421687 -4.9732265 -2.7197707 13.293299 5.6830854 6.902271 -3.7854066 -3.8439214 0.2977099 9.183159 2.5442348 -7.522006 2.958128 -5.145091 15.146928 -5.6242247 4.994395 -1.5530031 -4.4684296 2.5385082 -4.627591 7.3909717 -0.36673406 1.022907 -4.602675 -4.2711363 0.46716863 -12.7543955 -10.114309 -1.4547763 8.4319515 5.7573905 -5.44388 -11.413197 -5.4361 9.675966 -9.535626 2.5623722 3.4273858 -0.27143943 10.590463 -4.740012 -1.4474386 -3.2620475 6.3489866 7.3509707 2.7795231 3.4455495 -5.965214 -3.7732933 11.868411 -13.754908 11.961143 4.6200557 -3.7278352 11.407818 3.722437 3.3900027 -11.986476 4.906431 13.747765 4.7119584 5.5238023 4.78353 9.426462 9.607327 -4.8235583 -1.3297979 -0.65101266 6.3974442 1.2703594 -6.134268 -7.502369 4.4975295 -4.1638365 -1.9375899 -4.3946815 -1.999176 -9.097 3.4425123 4.3658204 -1.8989913 6.9305205 4.5110917 5.678137 -5.2594295 -6.0550847 2.1316824 -7.7064257 -5.034149 -10.4990425 -2.5239918 12.098485 3.6221726 -9.593323 -3.9696279 0.71884096 4.8880873 1.7914616 0.8583671 -2.9390619 -4.0890493 0.5627066 8.676357 -1.3973675 4.7188134 -3.7120435 5.039546 -10.895754 -0.73905796 5.5032964 0.83231735 -7.3949804 4.808104 3.5908933 1.9833051 7.6681967 5.1457243 6.6716557 -6.201549 2.507363 0.59628266 11.893059 -1.3576275 1.9718883 2.8007655 1.5890484 -0.060798034 4.6136827 10.062446 5.5187864 5.6027927 6.1360126 -2.1507883 2.8131914 6.2521067 0.2391372 -0.79867935 -4.434632 -8.231038 4.5039306 1.9987785 -0.28711256 -3.247007 -0.9696603 3.9326906 6.4017367 -8.233079 -4.207833 1.4878433 -2.5866706 -8.966458 0.35917023 1.7779207 1.1215328 3.9510643 1.9352553 1.573194 6.4145303 -3.5004056 1.7274175 4.318514 3.0720565 1.1192777 -3.3855882 -10.819095 -3.9930954 -2.245527 -9.278007 2.83139 -6.7590027 -5.851211 1.6752009 4.5737834 -4.130885 -7.13494 3.5976284 1.3027484 -2.5819325 1.6593736 -0.13082463 7.7596054 5.527614 -3.2130487 2.6119926 0.20913428 -8.222853 0.891977 -4.384019 2.5941436 -6.6199803 -6.9753175 0.27395016 -2.080322 3.9779897 -1.4661168 0.0043284446 -1.3627939 -3.5208077 11.398306 9.439205 -2.3016708 -1.514051 0.8711377 -4.5203238 -7.171983 -14.715993 -4.811665 -2.819828 4.6343546 1.523936 -7.834608 -11.922949 -0.2698923 10.392537 3.5562115 3.426468 -2.4990325 15.511564 2.2826493 -4.197848 -12.358502 4.5591617 -4.9750195 1.469981 7.673253	Eplerenone is a steroid acid ester, a methyl ester, an oxaspiro compound, a gamma-lactone, an organic heteropentacyclic compound, a 3-oxo-Delta(4) steroid and an epoxy steroid. It has a role as an aldosterone antagonist and an antihypertensive agent. It derives from a hydride of a pregnane.
16019955	1.5379487 1.8386335 0.376956 0.09120041 -1.4062715 -0.580099 1.2775317 1.7002716 0.37934184 1.0690217 2.2491875 -0.40717342 -0.22863623 -0.24990892 0.41852823 -1.7372489 -0.41725403 -0.48474035 -1.4193692 1.5128741 -2.854389 -1.4877307 -2.1721992 -0.4222148 -2.239869 0.47897452 -0.8886505 0.48278126 -0.5454287 -1.9807701 -1.7422446 -0.6018099 0.7692307 1.0419328 1.8995681 0.21363628 0.8881425 0.3324804 0.6330663 0.28302318 -1.9259193 -0.10201214 0.25808644 -1.1092442 -1.1143806 1.4738909 2.0805235 -1.2880771 -1.5530878 -1.69744 3.295279 -1.2073648 1.3330123 0.76029414 2.0257924 -0.0715096 -0.15858608 -1.5243082 -1.6119772 -0.4302384 0.73684376 -0.20598644 -0.060103595 0.8236598 0.041667607 1.3038174 0.89117026 -0.071597174 0.90123785 -0.9950324 0.10513848 1.2319838 -1.9343425 -0.4125713 -0.5331482 0.11437991 -1.9740335 0.36557508 0.096239164 0.34307644 -0.34359348 -1.4585526 -0.4526858 -0.41242027 -0.29313555 -0.29325184 1.4957893 0.47808614 1.244344 0.03902997 -0.35198683 -0.64652276 0.2847772 -0.9844735 -1.4899616 0.87218225 2.9205506 -1.0141879 0.64136916 0.34469065 1.7490941 0.61368954 -0.86352366 -0.585158 -1.1232939 -1.1025364 0.3800044 -0.5523991 1.11942 1.7118487 -1.7895002 -0.28058195 -0.1124949 0.500179 1.3936061 1.7558916 -0.29761487 -2.087042 1.2624857 0.30407733 1.2671905 -0.5806804 -3.4443216 0.6548017 -0.18875487 -1.5087153 1.3515333 2.1819577 0.6658548 0.9577995 1.3347055 -0.5416628 -1.6949438 0.72291243 1.3159086 0.24238852 2.6145592 -0.88110495 1.677197 0.0935143 1.0177375 1.07502 -0.36484075 1.3066009 2.2059946 -1.3716545 -0.2646937 2.739715 -0.039536983 0.15080154 1.6477841 0.41748002 -1.9077227 -1.136921 0.0046461113 1.133878 1.0000191 1.7282624 0.032199457 -0.28590012 0.18344213 1.2007133 -1.6131464 0.38787347 0.4422282 -2.8095393 1.5732284 0.7646697 -2.402379 0.83816254 0.6344324 1.0021007 0.3526529 -0.091169335 0.05093181 -0.9203111 1.6884558 0.6306355 2.761702 -0.45016032 -0.5480086 0.6263434 -0.9952298 -0.8579305 -0.93171465 0.19054332 -0.55261457 0.5958279 0.6327956 0.4306531 0.811562 2.8574102 0.6325656 -0.06350356 -1.1282881 -0.06431604 1.6225334 -0.28722733 -0.99963945 -0.30846286 -1.7513466 -1.094987 2.1427734 2.1561577 1.0498337 0.66251 -0.18937758 0.04673881 1.4271029 2.0455685 -0.4585753 0.20476031 -0.003987387 0.1401791 0.32220206 -0.64816016 -0.28570786 1.6598009 2.1487134 2.034537 0.20467937 -1.6894532 -0.4461203 0.7785206 -1.3189186 -1.4903362 0.20297356 -1.054074 -0.497527 -0.1862435 -0.01229205 2.2782404 0.2825781 0.7199553 0.42058024 -0.76832545 0.8639008 -0.6735766 0.6779175 -0.050267234 1.3295033 -1.4234431 -0.9357806 -0.799412 0.89922 -0.18422295 0.6090697 0.6862195 -0.37616777 -0.824926 0.55899364 -0.5124029 1.973736 0.3295911 0.5412955 1.2479286 -0.31824642 -1.0034533 -0.19278854 -0.59498614 0.20322257 0.75726044 0.0010031834 -0.10115525 0.82041746 -0.90311927 -0.40879846 -0.8791632 1.313426 -0.57515293 -0.73472255 1.3515635 1.74421 -0.7721212 1.6994553 -0.1925332 1.2150989 -1.3730519 -0.099093676 0.0351268 1.4499729 -1.8479491 -1.901577 0.15115643 1.8336345 -1.7666749 -0.22988829 -0.3769438 -0.5250007 0.38882458 1.7372185 0.30233184 0.0943833 -1.2610109 1.0918723 0.10143328 -0.7086657 1.4051601 0.42503405 0.40940672	Selenophosphate is a trivalent inorganic anion obtained by removal of all three protons from selenophosphoric acid. It has a role as a human metabolite. It is a phosphorus oxoanion and a trivalent inorganic anion.
91756	-0.6036524 7.4079976 -3.7995777 -7.0276 2.2955012 -6.581825 -8.532246 4.01954 -2.5843096 3.462286 10.211107 -6.6794767 2.163855 5.7559876 3.9780276 -6.1592326 2.2606456 -0.402079 -13.558562 6.582963 -5.8543787 -3.6057584 -0.4358332 -7.0825863 -3.974235 -3.3188593 1.5836116 6.8315077 -4.81697 -6.5658407 0.22667031 -0.48852932 0.2911911 10.273216 2.2730277 7.846754 1.896335 5.8795075 3.7366207 -1.1475463 -1.5953218 4.611903 -1.7054125 -3.078897 -4.4461956 -4.463628 7.4380918 -4.447657 -1.4923078 7.997795 8.023003 2.6131232 5.5483885 6.01197 2.2428112 0.46870625 -1.7229747 -1.434463 -6.4612093 -2.426809 2.8720396 -0.8169523 1.6010408 4.032116 -4.4299197 1.3701224 1.9827498 1.8808149 0.45149982 4.8870554 0.9514135 0.7577938 -8.8043375 1.2217059 -5.1956296 2.0262208 -9.179637 6.8100095 7.4465547 11.542788 -1.7116449 -5.3107615 0.18611339 5.032736 -1.6953204 -1.741935 -4.3460565 0.61539185 9.415212 -1.9503155 -5.3742437 -4.537926 -1.6695199 5.865486 2.0312798 2.4427404 4.9174 -1.9789786 -3.0780964 2.8457289 -2.8276627 -3.4569504 -7.3110375 -1.6585763 1.5251938 -0.46413803 -0.76168674 -7.2086844 -0.20476077 6.486276 -8.79423 -4.4901996 -7.636403 -3.1934807 6.1784854 -2.6290617 4.4607897 6.092698 -0.23594923 8.709676 6.504798 -4.5612664 -6.4481163 -4.6347113 11.518502 -6.6697507 15.006796 3.0948179 -0.51257926 6.329563 7.9668274 -1.0112607 -10.396646 9.557907 7.2480865 1.3286788 -2.0294063 -4.9612617 7.1154404 8.650432 -4.0825324 -4.8551044 -4.1674333 3.1907563 9.526298 -8.392508 -6.041513 6.4634323 -9.624595 1.3085546 8.617269 -2.8151329 -8.781603 2.651409 -0.94675523 -1.8573011 4.6873727 0.7211446 4.9788876 -8.457121 -4.447484 -3.061386 -10.3657 -1.1647243 6.361454 -6.1206856 11.620191 7.433389 -7.325495 -3.2902148 2.8914657 -1.0851024 7.6409807 0.14413016 3.1133952 -2.6348977 7.4334645 4.737209 -4.5571494 -2.909626 6.04366 1.110533 -1.3881807 1.8536649 5.038391 1.8520305 -6.0782957 5.1388526 -0.6619971 0.49192232 9.180711 -0.42601746 -0.13170119 -2.488729 -2.032466 -4.461524 2.172838 -1.3832071 1.0504586 -2.473323 -0.58012843 -9.91064 3.6745787 7.6447463 -2.283772 3.9458516 0.62961423 2.0020225 8.846592 6.1837234 -4.4196 6.984098 3.861274 5.056445 5.8651214 6.572574 -3.3308446 2.8869119 -2.2711885 0.41389436 1.9726088 -9.715751 -9.87315 -0.41203856 -8.952858 -0.16809396 7.499071 -3.0261033 3.7942717 -0.92033535 -1.6099503 10.646811 -1.6556494 -5.8527136 -0.7876353 5.347417 2.2142105 -0.47267902 1.5946566 0.49478808 3.0853891 -2.893104 -1.0015523 -2.20963 -2.3150117 -0.90733165 7.120938 -1.0675393 -3.0770915 2.8418808 2.6034803 5.08024 8.34278 -2.1094377 -8.115295 0.46243894 3.848327 -4.5416574 3.0015986 -6.00551 0.1339626 -2.8885522 -6.314012 4.080122 -3.4045653 -0.61905986 -2.8042643 5.0339046 3.76665 4.388631 2.4981525 -2.3669906 5.7819185 9.112623 12.3118305 -8.347559 3.8454773 1.6211674 3.5578308 -0.045706928 -8.391835 -6.785344 -3.03305 8.537673 8.178928 -2.3101802 7.7914963 -2.8074837 4.534293 -5.5247917 7.350338 -1.9347881 7.5425377 -4.848869 0.23614495 -6.7495127 -0.35752726 4.4769225 0.3117839 4.6937966	Ethametsulfuron-methyl is a methyl ester resulting from the formal condensation of the carboxy group of ethametsulfuron with methanol. A herbicide used for the control of broad-leaved weeds in oil seed rape and fodder rape. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a diamino-1,3,5-triazine, a N-sulfonylurea, an aromatic ether, a benzoate ester and a methyl ester. It derives from an ethametsulfuron.
15560225	-1.4683558 4.536276 1.7424363 -1.0452933 -1.0119965 -8.307143 -0.19753177 -0.4183859 3.7981682 1.161525 -0.29116422 -2.4524186 -4.2024865 2.7811124 0.9061981 0.16607466 1.6329514 -2.603162 -10.296787 4.4982176 -3.0000095 -6.0647655 -4.3676844 -2.713804 -3.0277286 1.8173932 1.1201769 2.4586926 0.7297499 -2.4876802 1.7512476 -1.9209529 0.574453 3.499118 6.802652 0.7711475 -2.137803 3.8831313 0.0047040433 0.163224 -4.7064843 0.8187869 -0.70632106 -0.1134256 -1.8121326 -0.22087029 -0.5050569 3.2838292 -1.4177761 8.518603 2.6244402 -0.729253 3.4833577 0.038986225 4.444012 0.6047875 -0.43942767 4.5359235 -1.0935875 -1.1636474 1.5441229 -3.6968915 1.6910864 3.453222 -2.0527678 -0.71175957 2.953812 2.005587 -1.0463741 -2.4320974 0.3109183 2.6836581 -2.7395551 0.9976215 -0.023547277 -1.9150015 -5.0369053 4.6263666 0.043624766 1.1126511 -3.6777635 -3.0226028 -1.2627076 1.0718999 2.4169986 -1.4186572 4.479916 1.4801071 4.3301835 -1.0270284 -0.1261785 -1.8048459 -0.72514325 0.6422188 0.12155355 -0.11055726 2.4654045 1.4892707 -0.5614992 -0.9945639 3.764175 -0.45957726 -5.3252254 -1.1640692 4.456518 1.0351119 -1.0145545 3.640083 0.70298207 0.73041344 -2.773945 0.9913391 1.4480045 -1.3708346 5.84363 -3.8458138 -3.056643 2.228505 4.1723905 2.731377 2.760289 1.693897 -5.702202 -1.663818 1.7182162 -6.149483 5.15142 4.4811177 -5.2324934 2.5708168 0.068972655 2.1981277 -4.641433 5.2351007 8.80601 0.61485684 1.5531356 -0.92156947 7.026612 4.3583937 -3.119015 -0.21596485 2.3022645 2.359023 8.257005 -3.526326 -2.756113 5.5962563 -4.485046 0.44272208 3.1433408 1.5610919 -4.610317 1.6407775 0.27479228 2.194269 7.760713 4.0655913 6.7117 -2.3850853 -5.9367075 0.31486875 -2.9606328 -0.8700524 2.1559007 -0.66964006 10.667623 1.3660204 -2.8352714 0.6750989 2.451948 4.08524 3.065849 -1.4563231 -1.6954968 1.4083321 5.9814777 5.7755055 -1.9070368 -0.36245725 -4.31155 -0.5724164 -4.7738996 0.59078467 1.0400933 -1.3250605 2.214869 -2.3879051 2.2526162 0.47243005 2.9426856 2.8371143 0.70772326 2.5165083 0.60650456 3.3627117 1.9875009 1.3241893 0.93065685 0.20689484 1.0981082 0.23123577 2.69243 4.6752667 2.7550602 -0.5693778 -0.7643998 -0.9099324 0.16428977 2.4507947 2.4124012 -0.07324671 -2.8269725 -0.55551827 -2.0037298 3.0642004 -1.0240364 0.7036949 2.674057 -2.802864 -0.36472234 -0.8662797 0.1043109 5.162911 -2.9898527 -4.1027093 -3.1883543 1.657451 0.7207023 1.508043 0.62409437 1.150813 1.0272378 1.0767754 0.022356018 -0.97544193 4.09167 0.7615112 -5.3317127 -3.0514643 -1.9674243 -1.4985188 -1.1853657 -0.36915296 5.2426434 0.9813769 -0.19894837 -2.3634942 -1.287396 -0.51177055 2.5884676 1.9031546 -2.5554671 3.0663936 3.1922417 2.239868 0.77519673 -5.723323 -2.6297407 2.227031 -2.749876 -2.2977858 1.736783 0.6210656 0.83520883 -1.1931827 3.285364 0.9485434 3.6828551 -0.99123144 0.71261704 0.53814685 -1.6097546 -0.41968575 6.3622155 7.275526 -0.33945405 -2.8479147 2.3304203 2.3351355 0.18821402 -0.368923 1.1979209 0.32530707 4.7536464 -3.132034 -3.6130254 -0.87787 5.1312675 1.7047395 1.3342359 -2.9676528 7.7722316 -1.997687 0.57054716 -6.673342 -1.0752467 -2.1011963 3.375744 2.0567946	Alpha-D-idofuranose is a D-idofuranose in which the carbon bearing the anomeric hydroxy group has alpha configuration at the anomeric centre. It is an enantiomer of an alpha-L-idofuranose.
11138	-2.2531261 3.2314527 -2.7361455 -1.7026911 -2.2907493 -6.5950046 -1.7974383 3.6817532 0.3575976 1.2518932 1.6351963 -4.8413777 -0.77633923 2.0858636 3.0497184 -0.11504409 3.2931514 4.579127e-05 -4.836717 4.37481 -2.8112764 -4.5030723 -0.023835303 -5.8029394 0.94653046 -0.12956634 -0.43921992 3.5056834 -2.7945633 -4.9513645 -0.9940982 -2.000711 3.1716611 5.207971 0.022325829 5.529783 1.5318168 2.2936902 1.1565987 2.8967648 -3.119231 4.2592106 -0.3406083 -3.966536 -0.34758818 -0.12356417 3.5395892 -0.82388806 -1.9782376 3.953354 4.9063897 -0.81488895 1.3616532 3.676214 2.1893604 -0.7584405 -3.3247886 -2.7606623 -0.19013123 -0.66474164 0.7746582 -3.502606 -0.081902824 1.6900873 -3.4274583 1.8288963 1.6869495 0.95790344 0.14275622 1.9082444 3.5543275 1.4896086 -2.8943381 -0.8161823 -3.168832 -2.7255938 -5.138784 1.9753757 3.7303612 4.5312157 0.6152382 -4.11664 0.21047148 1.0438012 0.93966496 -1.7805837 -2.1818914 0.8438896 2.9140894 -0.10978013 -1.4363449 -1.8771964 0.020008028 2.805822 1.0227854 -0.18009366 2.506765 -2.857182 -4.8347816 -1.1041813 -0.9343068 -3.1871674 -4.121075 -1.4718229 1.0999484 -0.81321704 -1.6456358 -2.220747 -0.580402 1.7510672 0.5060403 -1.1522083 -2.3008535 -1.5263408 2.797107 -2.0117564 2.921309 2.742377 1.2674627 4.86151 1.4280412 -1.5825186 -1.9361247 -2.142864 3.437189 -1.3136313 5.1284504 3.9669697 -1.8332673 1.0748916 2.8779173 3.2545328 -6.824417 1.8311465 4.839902 2.5474498 -1.7996763 -1.9153968 5.7574854 5.1403036 -2.4352615 -1.1285233 -1.6885161 1.2694683 5.845906 -6.6522126 -2.5466073 1.7839714 -3.4823036 2.696958 3.4626803 -2.902034 -6.1034117 1.0178567 1.6996615 0.7603146 5.8625216 0.5124714 2.4972732 -3.5376716 -3.0911865 -1.4571669 -0.45241338 -1.4017699 3.0974555 -4.756278 6.393524 1.9545904 -4.6275783 -1.7004416 1.0629119 -0.85221386 4.413468 -0.20155615 0.44419175 -0.14741462 4.677324 4.1184998 -1.6292149 -0.1938524 4.009432 -2.0236087 -5.5196815 -0.13994218 2.0040932 0.5117756 -4.5868597 1.5798144 0.23387547 0.9986952 5.146222 -1.0107408 1.424156 0.82133234 -4.368354 -1.4581125 4.172283 0.31410947 -0.21098655 -2.340628 -3.5585732 -3.0677104 -0.3967458 4.1838946 -2.195304 0.96448624 4.03164 -2.1307423 3.5138774 3.6014845 -0.8037315 4.5066185 0.9847176 -1.3986737 5.741482 -0.321468 -3.0571547 0.16541544 3.4090793 -1.8837738 0.5840413 0.16917199 -7.270364 0.761009 -4.511938 0.54685813 0.8585318 1.8592497 0.09356281 -1.7524316 1.5620164 6.8162956 -1.2208766 -2.8744993 -0.8851237 0.61888653 -0.5547037 0.23874581 -1.0333221 -0.9693451 0.22412904 -1.8036118 -3.2583556 2.0224497 -1.7098949 -4.8882623 3.8409183 1.6002808 -3.6873724 -0.13582154 5.110813 3.6388419 1.4909494 0.09919053 -3.0433419 0.57446635 3.6167104 -2.005229 2.0536904 -4.291643 -1.1859034 -3.392452 -2.8929963 0.8152721 -5.2326465 -0.56907517 1.703221 0.10376574 0.62550557 -0.38469565 0.103484884 0.13972007 2.2862182 7.4981513 5.640567 -2.0357814 -0.19366139 2.2169368 -1.7358124 0.31003484 -4.615054 -0.8460486 0.9294826 2.2620914 2.5243516 -3.5578058 1.6018744 0.030902818 1.8606349 -0.59172004 3.6137216 -1.2146605 3.735575 -2.1937153 -0.05966673 -4.390165 1.836911 -1.6274924 3.669536 5.3324604	Benzene-1,3,5-tricarboxylic acid is a tricarboxylic acid that consists of benzene substituted by carboxy groups at positions 1, 3 and 5. It is a tricarboxylic acid and a member of benzoic acids. It is a conjugate acid of a benzene-1,3,5-tricarboxylate(1-).
122391277	6.2206583 11.571368 1.6029892 -6.391116 -4.32894 -11.261844 -6.65638 1.2203637 -11.8822775 10.133108 16.260958 -8.252846 6.613811 7.9542108 5.396273 -5.2352424 8.015875 6.4881926 -17.654665 7.762623 -3.730967 -4.400191 -2.0768168 -9.967451 -8.949586 6.9644914 6.8731055 18.17576 -7.2406497 -7.5133476 -3.1798713 -5.6394067 -5.5224867 6.332493 17.245459 9.935821 0.6480336 6.7280326 0.66192204 5.797806 2.3718061 -7.3722334 -1.0120482 -0.39969805 -9.195611 3.5756238 -0.3680688 0.7206485 -4.073691 1.8869594 8.6529045 7.1268444 6.0649757 6.147373 1.700488 -4.111299 -4.4862075 2.9935315 2.3489676 -6.8999076 1.3902528 -9.448396 -2.7255948 11.215351 1.9348584 -1.6111808 4.206266 1.864191 7.5054474 -14.11535 9.262798 0.19830899 -7.5161247 1.4908688 -0.652689 3.0736187 -9.673777 10.77931 3.610677 5.8349023 -4.020058 0.2390719 2.3425388 13.407831 2.662677 -2.353413 -5.359208 -1.7178519 11.15445 -7.2538123 4.5414724 2.206006 9.689845 -2.548214 -3.4067616 1.8498803 -1.6952808 0.49838948 -1.0335186 1.9003136 5.1312046 -0.630898 -7.607201 -3.3096082 -6.1604977 7.2426095 -4.508673 1.0172511 5.6061296 8.797203 -8.143261 -2.1939712 -14.687647 -7.230003 -2.017499 3.306831 -10.583933 8.250186 6.220834 11.318246 15.74542 -0.7259909 5.4852633 2.8509254 11.872428 -23.047415 11.952757 14.757815 -8.246626 10.989355 10.250868 -6.7391667 -5.0070605 1.9618998 9.499668 -8.2802105 1.8698647 1.2850378 14.084402 5.4362106 -3.3895338 0.65731144 6.7519484 7.1132584 10.699987 -16.536638 -5.0497475 8.7108555 -7.3171926 -2.9290373 -2.4169266 -3.1874828 -12.149177 3.3694007 0.56597227 0.78179675 -2.7566323 11.573345 16.493193 -2.676943 -12.723877 10.062444 1.3339518 -6.024994 9.416101 0.9191402 4.1023417 12.007227 -3.3084757 5.0912976 -1.6583245 11.865219 -2.439323 4.690227 -3.0008867 4.805508 17.030556 4.689828 -5.900121 -4.2234592 3.2763953 2.7786627 -10.5342655 -2.268784 7.4143476 4.343535 -8.431997 -3.310165 4.9517393 7.363175 5.4682455 13.280614 4.5293875 -6.012813 5.2236724 10.086907 11.28154 2.7809918 8.581581 1.9138546 2.6414342 3.5627527 2.6483912 -1.6768229 6.8465695 -4.387622 1.1604775 -9.336687 6.226863 -5.1291585 -1.4540133 4.442606 7.727599 -10.562059 5.7991962 -4.3754277 2.322216 -8.834647 7.147226 -4.2604995 -2.692119 11.037683 -4.8418093 5.13348 -16.061995 4.5461836 -10.993113 1.2270352 -4.23537 7.5333667 8.414691 3.0219316 1.9163553 -6.2683253 5.1103687 -3.1983733 8.763221 -6.6882873 -11.172155 -13.383224 -4.4736466 -1.8784972 0.9052088 -5.9902596 -0.7275722 7.274889 -5.45623 -1.4569305 -5.0264707 11.172531 10.575275 4.6063304 -1.152512 2.6089833 4.8306084 -6.771891 12.188 0.6904765 -11.339231 -5.067488 6.678591 -7.887943 -4.3797135 -4.1651387 2.4527664 4.4360094 13.897275 -2.3371255 9.600846 -4.044972 -7.0568132 -1.5018002 0.30480224 2.9005313 -0.27327758 14.768638 0.21607202 4.7063794 7.1857457 -6.5720215 -9.743163 9.969518 -5.38516 3.8777924 9.329999 8.09645 -0.14756867 -3.3564787 10.714294 7.6868 5.690924 2.1519425 5.305923 -2.5193267 1.8183075 0.62018895 -0.19722146 3.7063344 4.7743645 1.664805	(4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoic acid is a docosanoid that is (4Z,7Z,11Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has a role as a human xenobiotic metabolite. It is a hydroperoxy fatty acid, a lipid hydroperoxide, a docosanoid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate base of a (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoate.
254	-1.8054521 3.6702876 -1.4173418 -2.2416315 1.3670839 -5.4499826 -4.6311564 2.054944 -3.419776 1.5187798 3.8310108 -3.1648502 1.0289192 5.0649543 4.2277308 -0.8734129 2.2376602 1.0052415 -6.0621324 2.8711536 -2.7090917 -1.4030831 1.024723 -4.015235 1.8862568 -1.3763807 -0.9994847 4.655857 -1.3245499 -2.402307 -1.8246281 -0.41238585 2.033359 1.127712 -0.54683447 3.1736965 1.7552712 0.51592535 0.17925993 -0.5494102 -1.9283953 1.7238919 1.8779807 -3.4976223 -1.1024451 -2.036655 6.092947 -2.8146532 0.03000804 3.0140765 4.963905 0.63116735 1.9400725 1.7983817 -3.3886833 0.2914253 -3.977873 -3.8750782 -3.8732123 -0.10711798 -1.1541808 -0.53729385 -0.6005018 0.7167002 -0.4481461 1.6034772 -1.398666 0.25222465 -2.471989 3.838606 0.9034802 1.3347256 -0.59140474 0.9959915 -1.1526808 -2.2638292 -3.1516957 5.4657483 4.0339985 5.0442896 2.231216 -2.4406939 0.8517297 -0.48380426 -2.0884652 -1.3459358 1.3641868 -3.4920046 5.8799634 -1.214567 -0.48631993 -6.475308 -0.51491815 0.556315 1.4986006 1.1052829 -0.87371063 0.1256535 -5.5066156 -0.12696864 -1.9561659 -3.4529543 -4.036644 -2.103983 3.8260279 1.0280983 -0.72269267 -3.1657774 1.6175772 -1.4300733 -2.0604708 -3.5381804 -2.6251898 -1.5510696 4.8520265 -3.376184 2.464038 -0.17639709 0.36038005 4.1889677 0.8212377 0.011572577 -3.9027314 -0.7983075 6.7007875 -3.893233 1.6924841 3.6093633 -0.66205704 -0.24972123 2.95586 0.87927836 -5.1994534 -0.07345058 4.5842414 3.642691 -2.9804704 -4.9542837 0.05542019 3.4549673 -1.727092 -0.13778956 -0.5767782 3.404851 7.6917143 -4.5306344 -0.91801167 -0.35324696 -4.510663 1.4034139 8.388315 -4.990289 -10.099268 2.4465024 -2.1278498 1.0114278 2.2917104 -0.26097935 -0.5392735 -6.369167 -0.48885188 -0.25389737 -2.0642655 -1.6969392 4.5925083 -1.4786603 8.551158 2.5243733 -1.4601674 -3.6608548 -0.85610044 -0.87641865 4.7806044 -0.9453746 2.709251 -2.6622288 2.9946342 -0.74183106 -4.843743 0.75523543 5.795158 -1.0033486 -5.600754 -1.6494358 2.932702 -0.09927888 -5.5256095 2.2501929 -2.2287056 0.571015 4.645971 -1.8291526 -0.0063987784 -1.7495356 -5.7000804 -1.5942167 3.4480205 -0.7811931 -1.0904137 -0.67080784 1.646632 -7.9901195 1.706307 1.9577785 0.59081584 0.009258553 0.39572716 -1.6714232 5.1651626 1.764041 -0.8952792 6.201918 0.45468122 0.8456255 3.4508379 0.20826632 -2.0876565 2.5264626 -0.15564612 -3.6572251 1.9009889 -6.4370384 -3.5562446 -2.2245955 -5.2264867 0.44275331 5.3907204 -1.568151 1.1532673 -3.0609868 2.2654274 6.3834057 2.2755418 -0.65472126 -2.9472847 -0.48550558 -3.2168941 -0.109068826 0.7469388 -2.015684 -0.65433395 -4.223164 -3.4105136 0.3713386 0.078427844 -2.4970837 2.1331065 -1.1234905 -2.7227488 2.6005797 0.42863122 4.9488215 2.7808475 -1.0102683 -2.2235389 -0.47357816 2.3653076 -3.8227098 0.3753856 -4.1746554 -1.2307647 -2.3954253 -5.1541324 2.5900946 -4.9156256 -1.5081902 -1.385319 1.2682492 0.33742028 4.127597 2.5083296 -1.2017215 0.62236726 7.2041774 6.813945 -2.6643221 3.281598 4.262882 0.74945515 -0.7553285 -5.494107 -6.033098 -3.7894356 5.2722106 2.8646424 -2.8586326 3.8400128 -0.82756054 4.024933 0.4831843 0.57690936 1.5367143 4.1707563 -1.2418444 1.6158736 -2.851313 1.9993874 -0.51434195 0.95993125 2.932989	Biphenyl-2,3-diol is a member of the class of hydroxybiphenyls that is 1,1'-biphenyl substituted by hydroxy groups at positions 2 and 3. It is a member of catechols and a member of hydroxybiphenyls.
9548880	4.4653077 7.790794 1.372755 -5.7986526 -2.1554992 -7.249533 -4.9671454 2.510479 -8.88411 7.4047003 11.298546 -7.099852 4.934307 3.4087842 2.510816 -4.3890657 5.2369027 5.6731973 -12.903058 3.869096 -2.765504 -3.2937853 -0.6743368 -10.047814 -5.6701446 5.9445715 3.9685647 13.440625 -6.2087393 -6.465041 -1.7196958 -4.783681 -3.2649236 5.678284 12.519351 8.022939 -0.7076961 8.337954 -0.14747505 5.832193 1.275181 -7.4337726 -0.8626642 -1.1451535 -8.683431 2.9117332 -0.6722872 1.3847065 -2.691639 2.8681767 7.0913124 5.6052322 5.9918656 5.954159 1.8654903 -4.9279466 -2.1373096 1.1052872 1.8069139 -5.2656198 0.62482566 -9.171106 -1.2845255 11.204428 2.7429748 -0.21515098 2.191202 0.18304513 5.7560487 -9.461987 5.7344713 -0.695783 -6.0139627 2.2816207 -1.098215 2.3131704 -5.6361895 8.477721 3.3199615 3.6122477 -4.366291 -0.28112325 1.9658031 10.742897 1.8918369 -1.6548752 -2.6104953 -0.06652866 10.1905775 -6.7774653 3.143905 3.4029505 8.005811 -2.026907 -1.8482434 0.35589206 -0.6163094 0.10352613 1.3089569 3.066077 4.200588 0.99272186 -6.187864 -2.3402472 -6.5364537 6.294101 -2.1243465 0.9072214 4.6898513 7.67369 -6.0384426 0.58358145 -11.57995 -5.1458697 -1.5927693 1.8298825 -6.926936 6.711076 5.738535 9.907075 13.127836 0.752122 2.628042 1.3042153 8.214415 -18.367325 8.902387 12.269736 -5.140116 8.989608 9.767343 -6.465154 -4.289953 2.2214465 7.8819027 -5.7161603 2.3035533 1.3420589 12.69511 3.8214574 -3.947271 0.9091813 3.9304538 5.55215 9.310614 -15.041909 -4.7833056 8.495915 -7.292625 -1.1028144 -1.1684494 -2.175697 -9.956174 2.9495795 -1.0670239 1.5435516 0.06850205 9.66701 14.532486 -2.2415986 -11.461755 6.8496566 -0.69556046 -5.706238 8.084066 0.5471426 3.9152222 10.219423 -3.6791954 5.474981 0.5093071 9.240516 -1.4916217 3.4771838 -2.2576597 3.005005 13.928546 4.0248265 -7.200408 -6.010373 2.188043 1.8968487 -7.2858844 -0.5509007 7.1762085 4.099427 -5.6253386 -2.0384355 4.4090605 6.9687905 3.6576104 11.902188 1.820017 -3.773881 3.02689 6.6107564 7.4727497 3.9007294 6.8254647 1.7673231 -0.5853741 2.1327837 2.5101404 0.022538677 4.0336447 -4.7936044 0.99876213 -5.359564 3.8825982 -2.6296272 -2.692096 3.009166 6.2905965 -9.692206 4.532077 -3.9702706 -0.3741703 -6.587559 7.1245537 -3.9446416 -3.1698127 9.403571 -5.112603 4.908233 -15.372253 4.023783 -8.139712 0.6091257 -4.3797994 6.2212634 5.3403997 2.1532404 -0.49013567 -5.094703 3.066457 -1.3989357 8.939754 -3.9986506 -8.212902 -7.882022 -3.1761534 -1.693078 1.3914077 -3.5103884 0.24477983 4.9981303 -2.3842478 -1.1333214 -4.6133265 9.823515 8.618203 1.9102471 -1.3166765 2.297643 3.6103942 -5.2656474 9.89193 -2.1056128 -8.807142 -4.786162 4.7027054 -6.405948 -3.3766758 -3.7021513 2.8267574 3.0164073 8.629434 -3.760137 8.144103 -3.3134835 -5.6872616 -2.011224 0.76380175 2.8263607 -0.61946034 12.3399105 -1.1983085 1.8624349 6.364263 -5.4405394 -7.9418826 6.2350245 -3.9771972 1.286827 7.9859633 6.472698 0.695586 -3.2320912 8.386393 6.8869343 6.0299115 1.7694658 5.1088505 -1.5855025 2.5512269 -1.5754992 1.9230883 2.0962603 3.613315 2.5230553	8(S)-HPETE is a HPETE in which the hydroperoxy group is located at position 8S and the four double bonds at position 5, 9, 11 and 14 (the 5Z,9E,11Z,14Z-geoisomer). It has a role as a mouse metabolite. It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8(S)-HPETE(1-). It is an enantiomer of an 8(R)-HPETE.
9935	-1.0584621 3.1026568 -2.1435225 -1.0167108 0.6256921 -3.96318 -3.778611 1.8493847 -1.3271244 0.66532236 0.9873744 -2.0432324 -0.6517461 2.5631914 0.623053 -1.0675769 1.6949352 -0.061408192 -4.343327 3.182596 -2.8506165 -1.3966393 0.2732562 -3.557797 0.14358896 -1.2696302 0.15602013 1.3850418 0.08587094 -1.922385 -0.8892733 -0.31152079 1.5616183 2.3903277 -0.29657438 2.8801303 3.2478836 1.0984232 -0.31883976 0.4916307 -2.265166 2.0758386 1.5454487 -2.1294742 -2.365759 -1.0123706 2.5923736 -1.484695 -0.882056 1.142927 3.5186763 1.141383 0.86128825 1.8627173 -1.791017 -0.5048987 -0.84856313 -3.2868066 -1.863675 -0.4603187 0.70908225 -0.047446072 -0.071179315 0.771021 -1.4280145 2.0801978 0.17583546 0.64135236 -0.32690758 1.9053792 0.23650363 1.9523749 -0.9324999 -0.24685478 -1.4306633 -1.2523748 -1.1702831 2.1571102 3.6215699 2.8541067 1.5865109 -2.202097 0.4218793 0.19669417 -0.56596994 -1.8684512 -0.23746441 -0.36345825 3.473163 -0.35388663 -1.5955632 -3.8550584 0.32219017 1.0623351 0.23237629 0.660768 0.65536916 -1.3963331 -4.1043906 0.36259383 -0.81032205 -1.8710699 -2.1190035 -1.638361 1.2387886 1.1409668 -0.34243435 -0.89693284 0.06393838 0.2822082 -0.473786 -1.5032401 -1.4236293 -1.4875542 1.9641136 -2.5028713 1.4546713 1.8945841 0.23564415 2.6657073 1.1918826 -1.4648653 -2.7835474 -0.8908744 2.6797967 -1.593168 2.8838694 2.577388 0.020729877 -0.015904833 3.3827784 0.72117925 -4.907649 1.7580408 3.8528013 2.1811256 -1.0915575 -2.9137013 1.150613 2.6354327 -0.49277934 0.06886506 -0.42904553 1.9582926 4.898636 -4.670793 -1.5591867 1.1068271 -2.5686097 1.398698 3.3687992 -3.4077637 -4.476462 1.6287098 -0.17198461 -0.4816221 3.317185 0.13631 0.3231436 -3.588371 -0.90132004 -1.2504773 -1.3302375 -0.45298392 1.3975289 -2.497567 5.6592383 0.6674416 -2.2008483 -1.3185309 -0.3357151 -1.5597482 4.666388 -0.5419825 2.7889597 -1.892137 3.1367598 0.4225682 -2.5045269 0.0328134 4.9698634 -0.47607008 -2.9279583 -0.50558525 2.7261875 0.49431401 -4.1430554 0.7550955 -0.0688072 0.49399188 4.191073 -1.1025558 -0.18044733 -1.9935718 -2.740921 -1.8279781 2.0746086 -0.15724024 -0.9239463 0.08496467 -0.26910982 -2.9653215 -0.0511512 1.8764247 -0.6634047 0.575472 0.9730685 -1.531892 3.7600121 2.0374165 -1.15366 3.691306 1.0123188 1.0304883 4.7143593 0.29923844 -2.7443218 0.27879888 -0.562434 -1.9938257 1.1818477 -2.2739215 -4.2395415 -0.91148 -4.0657177 0.200869 1.7532053 0.5929656 0.8891825 -1.1991837 1.5006158 5.489766 0.21548158 -1.0681462 -0.98066175 0.62955886 -1.4346315 0.82091004 0.31202462 -0.49780267 -0.006907422 -1.9192829 -2.2213326 2.4459124 -0.45844907 -2.6087725 2.4066856 0.9763318 -3.1767304 0.8164758 2.1188483 2.8908217 2.0072412 -1.0222845 -2.9386806 -0.08646098 2.382518 -2.9186587 1.8398683 -3.0602498 -1.7420001 -1.0435631 -2.4791493 1.3112606 -3.82358 -1.7438262 -0.112923995 0.12556753 0.3054796 1.0973738 2.1367242 0.118476495 1.7060608 4.4664145 4.9509926 -2.137816 0.88242936 1.7390761 -0.8441819 -0.717307 -3.5014336 -1.8771595 -1.5640693 2.8618777 0.9842956 -1.2942469 1.686561 -1.2095733 1.0891719 -0.37109587 1.9673167 -0.116979375 3.3087475 -1.3036941 0.7265246 -3.373433 1.2481788 0.7420248 1.1220413 3.193536	2-fluorobenzoic acid is a 2-halobenzoic acid that is benzoic acid carrying a fluoro substituent at position 2. It is a fluorobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-fluorobenzoate.
5340	-0.91850734 4.980687 -4.031681 -2.7181542 3.9246857 -6.4717855 -5.810252 3.480246 -3.410301 3.3142624 3.8875914 -4.564238 0.8000885 4.657839 3.6819072 -3.1100242 -0.30768937 0.46722066 -7.2925096 3.7330613 -5.076532 -1.7068301 -0.96042734 -3.757402 -0.32414573 -0.7723067 -0.6926093 3.697215 -3.4820933 -3.3088925 -1.2181834 0.95751 1.9087842 4.660198 -0.28661078 4.683849 1.5052123 1.902338 0.10036285 -1.2362064 -1.0651675 1.8868387 2.3938704 0.74640685 -4.2739496 -1.8114777 7.623806 -4.862602 -2.0858624 1.8311499 3.7728813 2.2539117 4.9041986 2.2617009 -2.1589222 0.6809741 -2.5354471 -2.673824 -4.094403 -3.0160606 1.7353731 -0.70097625 1.777438 0.33346418 -4.649461 2.4055798 -0.4043346 1.313517 -1.8211944 3.0309966 1.6142508 1.5599256 -2.9477472 -0.76967776 -3.1929808 -0.79974097 -5.9558873 4.522503 6.891294 7.041053 2.3086197 -3.089995 1.2865309 1.6818484 -2.3440044 0.18974146 -0.19859709 0.66767985 6.478934 -1.1182421 -3.8073707 -5.8195295 -2.521243 2.5814586 -0.4221785 1.2202264 3.030658 -2.0105827 -4.4477224 1.3049445 -3.4177914 -2.8827543 -4.9159636 -0.73959476 3.3670797 -0.30470663 -0.75928646 -3.754213 1.8122709 2.0770748 -6.7460003 -2.7690363 -3.2716653 -3.4530628 3.993057 -1.3018001 4.5817766 2.303032 -1.2698822 6.894161 3.3920712 -3.9887671 -4.930469 -2.0510628 6.9278183 -3.2758408 7.5632706 1.8169954 0.7010923 3.272205 4.769758 0.43741548 -4.3503 3.6349986 5.040397 -0.3640424 -0.552958 -4.9782133 1.0388288 4.0976143 -1.7135047 -0.16066954 0.794426 1.6850508 7.7824597 -4.1333637 -2.810861 4.007979 -7.0145802 0.39151156 8.622851 -4.9319015 -4.427715 0.08348466 -1.8373015 -1.6832266 2.7241867 -0.36337984 1.1521759 -6.042715 1.4497463 -1.7736108 -7.126336 -0.03910571 3.5763555 -3.8956063 7.883347 2.512807 -1.333554 -3.8566773 0.8167255 -3.034648 6.9315896 -0.35381508 2.9214585 -2.1012259 4.098908 0.26558408 -2.7364297 -0.08921257 5.005387 1.5708928 -1.7081164 -2.8516495 4.311928 2.4489217 -3.6632087 1.95995 -0.7841705 -1.1685239 9.848999 -1.0225592 1.139996 -0.7938527 -3.7960567 -3.68387 1.7626776 -0.8648388 -1.0679357 -2.7031243 0.8846911 -10.564701 3.3470356 3.5040503 1.0491285 3.7637744 0.62458587 -1.5756062 7.3349743 3.8918443 -1.7064279 6.9495974 2.1886508 5.219111 3.538993 3.815009 -0.93861026 2.6617815 -3.2906837 -2.7395802 0.99644005 -9.033525 -6.346315 -1.9854614 -3.9922621 -1.2440772 5.311245 -2.0452738 2.8668604 -2.1676836 0.10041368 8.272602 1.2398455 -1.5918632 -1.1008046 2.3729048 -0.9086502 0.2661529 1.7999946 -0.33414885 1.1915557 -4.6049123 -2.4104013 0.4156323 -1.7485431 -0.8503642 5.4569845 -1.6033543 -2.4886785 1.5934614 0.94491017 5.0488257 4.3939953 -0.8973931 -5.329583 0.35968727 2.7243762 -2.4887915 0.84837866 -4.87124 -0.105238944 -1.87923 -2.964856 4.9804 -2.4773495 -2.3794837 -1.3123507 4.015367 0.006020382 5.664032 0.7821774 0.58927494 2.5293915 5.503817 8.486294 -5.4668894 3.186895 2.5795321 0.81032 -0.06655318 -4.1991057 -5.052243 -1.4377129 6.2330136 3.7596967 -3.9734864 5.358224 -0.6047606 2.1381228 -2.5091457 4.6621547 -1.0335804 3.8100617 -2.1334498 0.25643277 -4.1529613 -0.15170231 3.369201 1.0971661 0.6550785	Sulfathiazole is a 1,3-thiazole compound having a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, an environmental contaminant, a xenobiotic, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a member of 1,3-thiazoles, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide.
150964	-0.88606066 5.726755 -3.4490728 -6.0497427 1.9658946 -9.495434 -6.2598248 3.9401383 -7.6368628 4.524417 5.0693555 -10.094112 0.94137126 -1.7631521 -0.84995747 -4.5358033 0.113079876 -1.040802 -10.776546 4.21819 -6.2391567 -2.1354346 -2.7033973 -7.3451715 -0.9635363 1.6700342 0.5045532 4.523497 -5.1076818 -7.199642 -1.3936089 -1.5401728 1.3785087 4.397552 1.3853241 2.779694 -2.44245 3.532965 1.5763034 6.700687 -4.868664 0.5970384 -1.2527932 -0.99993116 -9.547697 -2.2370214 0.8759092 -0.3107966 -4.612601 4.590464 5.078036 2.242616 0.2963814 3.4753966 2.10916 -1.339512 -0.2680841 -2.1934562 -3.4801514 -2.4901369 0.04728754 -3.5531511 4.980752 4.462458 -3.5790353 5.723112 2.533672 2.2591667 -1.817879 2.9669735 2.1666124 5.151581 -7.5626364 1.0951341 -3.674906 -1.1761361 -2.657527 1.2907374 1.7824092 8.862111 -5.190722 -4.75142 -3.6497376 5.579187 1.7173008 -3.3054821 1.8801833 2.5347853 6.776813 -0.06432172 -0.867418 -1.230689 -2.4563892 3.1622436 -1.2179072 0.012209393 -1.0048137 -2.8521042 -4.988049 2.6647737 2.254953 2.4419165 -4.880223 -3.8617554 2.10261 -1.9984428 1.4997222 -1.157072 -0.0058869906 3.6245818 -4.440168 -2.931953 -6.721306 0.59436494 4.148792 -3.9808326 5.16821 2.9184575 1.8738831 5.828104 1.5653039 -1.2247055 -5.962728 -0.1814704 4.2585297 -6.2565165 6.962338 10.309635 1.692322 0.44844964 10.6302595 -0.016586125 -4.44611 5.7438545 4.6794486 -2.399481 -3.5913908 -2.2001252 8.33444 -0.27360848 -1.6952825 -1.8303773 2.9499483 5.185625 11.73336 -8.889136 -2.8407834 5.8539004 -8.245947 1.3975987 7.0512586 -2.9737427 -5.497227 1.6746176 -1.3514292 1.4797333 6.3249836 4.1035132 5.621438 -4.3192225 -6.680019 -0.6906888 -2.9518943 -5.459806 4.80233 -5.235645 12.734126 3.639292 -2.6619072 -1.8198599 -3.0866492 2.6683905 3.9175065 0.4802984 1.6921222 -4.7243013 11.180925 4.45943 -10.804591 -11.25618 7.7387342 -1.9644641 -6.564951 -0.6431134 7.046488 4.545244 -4.6281157 -0.6068107 3.6522772 4.25066 10.300257 4.6840787 1.3561139 -4.4714212 -6.737293 1.8890377 3.034668 2.899848 2.2592824 -2.3238597 -5.316275 -8.46059 1.0912058 3.558926 0.6834222 -2.2676647 4.037498 1.8764904 6.410943 4.2499213 -0.43638682 4.8017325 1.9976779 -1.3859653 3.9824617 2.7408834 -6.254492 0.7515827 4.1377454 -1.2196417 0.2695295 -2.8856637 -4.8255243 1.8417541 -11.617585 2.557555 -0.94724977 -2.5026915 -6.6416388 3.3719916 -0.77928245 5.05112 -4.9763274 -2.2939773 0.14250678 3.5858698 2.873496 -1.1308807 1.0962853 -0.6849958 2.5288134 -1.4943614 -1.2106074 0.29364747 -0.19322568 -4.614965 1.5536102 -1.6896193 -3.0662405 4.7581515 5.7618794 3.5175042 -0.911134 3.7753272 -2.9890811 3.4587827 6.325249 -6.819156 1.2584133 -2.9260187 0.82433915 -5.6193633 -3.186748 -0.3984584 0.6284819 -0.48468086 1.585355 4.662548 4.4947352 0.004703898 -4.3565598 -0.28601193 3.4793527 5.478244 6.826282 -1.990949 0.3905378 2.9674993 -0.98471737 -0.85958624 -5.61197 -6.3366613 -2.3598216 2.436823 6.9481096 -2.1532402 4.176565 0.22904778 3.134993 -2.1167724 7.5278916 -1.8151702 4.603469 -2.5223348 0.49215096 -5.8542757 2.8059661 1.7474062 3.2859404 5.0480366	Arg-Phe is a dipeptide formed from L-arginine and L-phenylalanine residues. It exhibits vasorelaxant activity. It has a role as a metabolite and a vasodilator agent.
5479	1.4934444 4.662216 -0.6706798 -2.433041 1.409034 -3.3955557 -5.8393617 4.9377155 -0.63952696 3.3052537 7.1696644 -6.7548537 -0.34951225 5.591972 1.4618686 -4.4540443 -0.58694154 0.049321175 -6.6572165 3.1364956 -5.7629056 -2.1784725 -2.899308 -4.0437846 -2.955981 -0.15812472 0.01278466 3.8422534 -5.044472 -4.1999784 -1.3194225 -1.0195363 -0.23023364 4.2774963 1.4731815 4.097686 0.3152348 4.8747864 -0.405551 0.40518346 -1.9621527 -2.083506 1.142785 0.93326867 -3.8731987 2.2621918 5.4442034 -2.6420531 -1.031239 1.059051 4.1072955 -0.12212962 2.8599076 4.202954 -0.8254925 -1.3198903 0.40394604 -2.2945023 -4.324585 -2.179364 1.6204519 -1.7160919 0.66183907 0.69198096 -1.3057277 1.179657 1.1720345 1.0071037 0.50015277 1.1475776 1.6693903 -3.4022727 -0.948831 -0.1377517 -2.3949394 -2.9276721 -1.8728163 4.4598393 7.2351904 3.759457 -0.027543224 -3.6231728 -0.35176942 3.387445 -0.17941873 -1.4270217 -0.29181036 2.1703506 5.434621 -0.8075373 -1.8659487 0.06966956 -0.21209992 0.27573302 -1.7657267 2.6427178 4.0692964 -1.9842194 -1.1548809 3.207209 -2.9890265 0.43947655 -3.7909954 1.3785368 -1.8503803 0.16151378 1.1295394 -2.5000257 1.8170513 2.4180267 -6.8103294 0.5108227 -1.8295579 -2.7093742 2.4205267 -0.4901624 -1.5467973 1.6445255 0.88828534 6.6286592 4.8717885 -0.15020318 -5.5004835 -4.0965977 4.265626 -3.677444 7.0211606 2.332018 1.4096566 2.9417403 3.0374944 -3.2317142 -4.050816 3.32057 2.6208646 0.9078038 3.677216 -3.4092956 5.646189 4.4134088 -0.895369 -0.4937173 -0.29149497 2.4989216 7.4737663 -3.4382787 -2.8028426 7.4578986 -2.820043 -0.45318857 3.886329 -2.7002742 -2.6758773 -2.3698633 0.4511378 -0.31544304 2.5370514 2.3562808 2.725481 -0.2806384 -2.856497 0.5575173 -7.1221185 -0.15687594 2.7183328 -4.1737204 5.212898 3.1262398 -4.02633 -1.1471782 3.4182236 1.2313927 4.211768 -2.9058619 1.7388486 -0.40732506 6.503446 4.072673 -2.613567 -1.5751599 1.7761599 2.73586 -2.776686 -1.0670482 1.7455417 2.1720583 -2.6210756 3.5675876 0.34852713 0.3031081 5.927862 4.3037376 -0.40509796 -0.64761215 -3.4935155 -2.1246135 -0.81566596 -1.0433223 -0.15249328 -0.4485821 -1.6542791 -5.441915 2.252081 4.0025687 -0.20661694 2.5687604 0.963174 -1.5443416 3.8411155 4.842492 -2.3484447 3.0721264 0.93904555 3.6582263 2.0425153 -0.5714378 -0.15409628 0.29879013 -2.656014 -1.1594266 -0.7094788 -3.9751496 -5.2706847 -1.3786273 -3.3919961 -2.5792353 5.3371134 -3.1996622 1.7365516 -2.4820068 -1.6525764 5.697339 0.742049 -0.5347264 1.6138095 1.1212466 0.3025427 1.9740206 0.7353909 0.46105883 1.9773697 -4.7510195 -3.1138306 -0.024751507 1.2193975 0.14143328 7.4683776 0.29464865 -4.1002903 1.6317242 1.5110769 3.9990964 6.161779 -1.902844 -5.112247 -2.097006 2.418801 -4.3479295 -0.43296668 -5.89892 3.0267751 -2.3570628 -1.0193841 2.16892 -1.117042 -1.3513618 -0.46738246 1.6528903 2.313812 3.2872121 1.563519 -0.7700752 2.559346 5.4912686 7.930154 -2.5358632 2.5384107 -0.18988785 2.6021185 -1.48385 -4.6189146 -2.362248 -2.6838768 2.0233061 6.6263914 -2.6485164 1.8771019 -0.49308807 2.7152135 0.9392735 6.436865 1.3361324 4.438875 -3.7754307 3.4707806 -2.4905648 -0.803241 1.812905 1.7610036 1.6090972	Tinidazole is 1H-imidazole substituted at C-1 by a (2-ethylsulfonyl)ethyl group, at C-2 by a methyl group and at C-5 by a nitro group. It is used as an antiprotozoal, antibacterial agent. It has a role as an antiprotozoal drug, an antibacterial drug and an antiparasitic agent.
71768119	3.4757147 12.21853 5.0585823 -13.754533 4.485597 -22.153917 -5.615505 10.058789 -5.58888 8.339241 13.002358 -18.394089 -2.7561784 -1.2076674 1.4705584 -9.421652 -1.8906367 6.0525494 -30.724842 5.8930526 -16.115969 -14.545437 -4.1436033 -27.19491 -10.574677 14.539807 3.2405958 18.26235 -12.574208 -11.176729 2.8887963 -9.650639 -1.6368704 16.427036 20.39013 13.174203 -11.880272 29.492977 -5.5982347 12.775727 -8.752894 -16.000109 -1.1156062 -1.0472794 -20.328028 -0.7469311 -3.7310655 7.9931607 -2.9383984 23.548334 16.299707 8.436452 16.62415 11.312178 14.882718 -10.933946 0.53966135 4.2453446 -0.46390447 -8.434505 -1.4686383 -24.366821 3.849404 25.22499 6.7650924 1.3992842 1.7654756 -1.3483155 5.1781983 -7.43616 0.88114166 -2.0442653 -11.162065 12.50403 -4.915511 -1.5553794 -11.00731 17.153254 3.4892943 6.7803655 -16.408773 -6.8050423 0.31408495 15.570054 6.33325 -3.5894134 8.3670435 7.796326 27.379416 -11.91611 5.101738 9.641868 7.8199325 -1.516196 1.9402969 -3.0825908 7.3749743 0.2814349 7.6527066 14.860492 12.338581 9.764904 -16.178562 -1.8355051 -9.612612 10.559206 -0.18848632 5.141325 7.9259996 18.193707 -16.430521 11.0495825 -12.387212 -5.139098 9.661141 -6.1585703 -6.8123503 11.656851 15.876829 24.130392 27.59391 9.6925335 -19.403439 -4.3565874 12.503993 -35.93706 21.597347 23.574337 -4.510059 14.922979 22.214066 -11.148244 -11.666601 15.57925 22.016912 -4.3556204 12.032445 1.6477822 30.549944 3.527216 -17.441196 1.6318533 4.1178365 10.804519 32.69689 -31.202538 -13.785398 27.00127 -20.560118 2.2359073 11.247301 -1.0316174 -13.632009 6.430478 -9.855732 10.079348 18.1364 22.92489 35.05847 -2.5433764 -25.036629 5.6662755 -14.5093155 -13.134176 17.403812 2.0855918 24.932152 17.90593 -13.263533 12.628298 11.306211 24.310467 1.1744771 -1.069704 -7.0609446 -0.11214419 33.806686 18.188923 -25.515978 -27.863266 -2.9144533 6.980931 -14.914384 3.9522688 15.544252 8.934207 -1.7015812 -3.323387 13.836011 17.339083 8.735218 27.187752 -3.246452 1.2815368 0.36850291 5.363657 4.5174317 12.975335 10.179536 2.548513 -11.568103 -4.7648153 10.900422 12.542371 7.4578238 -13.68439 -0.56433964 1.1558218 2.2557986 5.979035 -6.623865 -3.4242249 5.5875497 -18.615356 -1.8769338 3.5271487 -13.495738 -4.2921524 16.619661 -11.318957 -9.023835 10.529968 -9.799092 13.019673 -34.38193 -1.5004836 -14.902448 3.4772344 -9.495658 18.811234 0.25259125 6.878781 -8.058244 -6.458527 1.6647532 -1.047108 26.181166 0.8976382 -17.330616 -2.041908 -3.0446403 -7.8535795 6.8375516 -5.9284043 11.427651 9.344889 5.293986 -10.378286 -9.841939 14.04568 12.060085 1.7794185 -3.6031585 8.701789 4.1303344 -3.3864594 12.164496 -20.398918 -15.299525 -5.1757393 1.3538067 -13.331618 0.18388364 -8.593332 10.820941 -4.0061007 6.4437227 -7.874855 18.69225 -6.4496627 -8.5038 -8.290521 -0.46092963 6.33493 11.432144 26.875631 -7.6524525 -10.351753 18.743412 -5.849529 -10.4549675 -2.7828913 -5.534382 0.30927578 25.274754 2.9715226 0.79447967 -2.859797 19.678932 13.340057 18.992855 0.84996325 21.560118 -3.6847222 7.608499 -19.501844 7.5197296 -2.500625 13.471082 10.443272	1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxybehenoyl. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine(1-).
70698983	4.9483776 10.779121 3.0883358 -11.128623 3.4600573 -10.261686 -4.2442007 9.744238 -8.562936 6.1414957 11.536033 -12.282229 1.8989595 -3.1704042 -1.6611588 -6.231151 -0.97195506 8.1859045 -17.468357 1.6392362 -10.375463 -8.11913 -2.261642 -18.803497 -6.471097 11.735235 1.8688872 12.752865 -9.306342 -9.021529 1.910291 -7.049669 -1.2902429 9.922711 12.603524 9.9569025 -6.109947 20.439705 -4.056953 9.651015 -4.1474576 -12.855849 -2.0515394 -4.213186 -16.54647 0.50406766 -2.4446664 4.574711 -1.7807777 9.361924 12.535705 6.1782017 9.812758 9.084528 9.213691 -10.901179 2.4363265 -0.74564606 -0.71588445 -7.3351755 -1.721938 -17.220076 5.095812 20.664936 8.285831 1.5406003 -0.13442972 -2.7314897 5.911489 -3.0876563 -0.20958982 -1.2720501 -9.755118 8.927918 -3.0735333 2.1655748 -4.291086 9.179806 1.9342047 3.1296895 -10.374072 -3.2074842 0.95115584 11.166524 2.0956416 -1.4835024 6.655487 4.5363655 19.461155 -9.215762 3.3595595 8.555689 8.873741 -2.4507542 0.32568765 0.056089878 4.300514 -0.40392864 8.455064 11.199645 10.027263 8.356624 -9.07516 -1.9441978 -12.092263 5.8519034 1.9226699 3.1966224 6.2448735 14.774279 -9.586704 5.654634 -12.918153 -2.8273506 3.4509282 -1.8001087 -4.8054194 6.2505803 9.893571 14.748305 18.69265 6.059607 -13.052986 0.38589188 8.075685 -22.741194 13.3227625 18.360577 0.62644315 11.321253 17.77439 -8.248721 -7.7365065 8.250648 13.258872 -5.570283 8.297622 3.0410566 21.997608 0.29811797 -8.309249 1.5509002 1.6191427 9.006392 18.544264 -24.305222 -7.6558704 18.53904 -14.527108 2.3653347 6.401865 -0.3888589 -12.9535475 4.8487744 -8.394594 5.7630715 9.876832 17.654947 23.67179 -2.926613 -15.786731 4.178534 -10.894543 -11.402878 12.467046 0.8495103 11.818519 12.93476 -8.57813 9.868291 6.474178 16.179266 -0.8084277 0.06276451 -5.0395474 -1.5021228 23.710299 9.269495 -16.903324 -19.786266 0.95056385 2.467897 -8.514067 2.781909 12.746151 7.666243 -1.675065 -0.81202865 8.312967 12.941506 4.727892 20.241756 -2.99357 -3.0412211 -0.34739158 3.741982 3.1016693 9.47008 6.086421 1.3174233 -10.301939 -2.3824642 7.0800853 5.899674 3.9812486 -9.680056 0.7990831 0.36863613 2.32762 2.361185 -4.868565 -1.2649008 7.657413 -13.281501 0.2658355 0.22854525 -10.160538 -1.6445934 14.722197 -5.468709 -6.70313 8.537739 -7.232377 8.047247 -26.382616 2.1131082 -9.215019 0.8192348 -10.387377 11.377378 -0.06376816 3.5293198 -8.883152 -6.2175937 1.2792943 -1.1196249 16.819544 -0.45690873 -8.043775 -0.084084034 -0.9878936 -4.4506345 5.5654545 -5.098231 8.017357 5.5080743 1.3902099 -5.2566614 -5.350486 12.008265 9.718944 -0.5862527 -0.9638401 4.170512 2.5961273 -5.1594214 9.561834 -11.697507 -10.769978 -5.9032903 3.355449 -8.750105 -2.104773 -6.764072 9.702475 -0.74942243 3.7455 -9.287424 12.230961 -6.7050934 -7.2379045 -4.9535093 2.396084 0.53103125 3.4442296 18.629452 -6.533326 -7.7430277 11.097834 -5.3232436 -6.005403 -1.3513213 -5.492054 -1.4607517 14.759308 4.8798103 2.512192 -1.5910578 10.635149 8.0916605 13.235807 1.7881026 10.044364 -2.5023158 5.0153785 -10.539626 5.3461256 1.4043492 7.4853034 7.938621	N-tetradecanoylsphingosine 1-phosphate is a ceramide 1-phosphate that is N-tetradecanoyl (myristoyl) derivative of sphingosine. It derives from a sphingosine and a tetradecanoic acid. It is a conjugate acid of a N-tetradecanoylsphingosine 1-phosphate(2-).
25010738	3.660703 11.903851 -6.092836 -3.4786544 0.26853982 -2.7896035 -13.420073 3.0395834 -4.831856 1.1227719 7.034261 -9.272174 -2.5427585 14.367775 1.3489883 -1.340535 7.1555357 4.472305 -7.9993157 5.6198106 -7.239702 2.1214101 -4.499732 -7.9848795 -0.15460967 0.5157242 -2.3040605 8.953441 -4.4484715 -3.3062246 -1.1377394 -0.551491 5.412926 7.6961308 1.1958185 3.1750317 2.9835033 3.6902592 -2.8386362 -1.9403338 -5.022032 -3.0214553 3.2524116 -4.1939244 -1.7540423 -0.29568925 9.471445 -9.234583 -0.9956632 -1.7348969 5.4754105 -0.13354269 4.954546 2.1787672 -4.346195 2.4240685 -3.9921544 -4.6166854 -7.6137667 -1.9083657 3.176158 -0.45014393 -2.0329125 5.682139 -1.6571506 1.6800917 -2.5624895 4.0269175 -3.102945 3.495978 1.0754365 2.920583 -2.1554997 -4.424987 0.048402965 -3.6355975 -1.1770132 11.150009 14.174099 11.662158 0.89005554 -8.207806 0.6485212 4.8522153 -0.51309603 -4.082735 2.2796688 0.8963809 14.099108 -5.7132306 -3.5673018 -7.014756 -3.0263157 0.36761695 -5.4842544 7.812726 -4.719513 -0.10374177 -7.215895 3.93483 -0.054625705 -9.723395 -9.996386 -2.7909462 4.0544944 1.2014102 1.5048698 -4.509183 0.6790626 4.201338 -2.939339 -3.508138 -3.933215 -3.0408232 12.451561 -5.9214416 2.1042433 0.019593038 2.0330431 8.353537 3.812941 -5.014506 -9.96228 0.91646945 9.454851 -8.915546 10.698955 6.4132333 2.3470569 5.8449187 4.989442 -2.500721 -13.221192 5.0412755 13.134548 2.8171308 2.1288877 -3.0526958 1.9003426 6.779001 -4.2423477 -1.3252025 3.0686264 4.8570404 7.999487 -3.6484354 -6.500107 7.7547865 -7.881236 1.9779441 8.702619 -4.08078 -10.901862 -0.86657923 -4.509841 -1.3218173 6.1380563 1.0527155 1.1996282 -7.253413 0.10513433 -1.3591182 -13.9693985 -4.0680943 3.7677145 -7.966727 13.204123 5.135709 -1.4658548 -3.4368973 -4.1062446 -2.5884976 9.585671 -4.600103 4.872322 -2.1163344 2.0522034 1.2065741 -6.5082364 2.5946639 8.171054 0.28152013 -5.284708 -4.8026533 7.17648 -2.0872767 -5.355633 6.5202436 -0.7189914 1.183649 14.2849 -0.24468935 1.5498285 -1.9374424 -8.913272 -1.822244 1.3752385 -3.3814156 -1.5388813 -0.97641665 6.4274106 -10.557415 3.0875862 2.065218 2.3789103 5.417934 1.6492095 -4.5436645 5.966427 5.0706077 -0.6072539 8.535515 5.2033706 4.374949 8.841507 0.031403497 0.1314269 -1.4328679 -6.3685503 -0.40112036 8.610736 -15.262059 -6.444435 -8.390035 -8.95939 -5.1216893 6.818037 -10.623724 2.6622255 -5.0677466 1.8285437 7.153923 5.3074656 -1.7119386 0.1385651 2.4385002 -0.84437627 3.1252682 3.2413907 1.1488898 2.9747274 -14.523282 -9.324403 1.4577565 -4.396797 -3.2220428 6.9732747 4.3858104 -5.974394 2.2540064 8.481808 8.562845 8.22624 -0.774004 -7.3698034 0.52708143 7.017526 -6.317689 2.105361 -12.303064 -0.8527129 -2.8364697 -7.693641 8.092615 -9.034568 -2.6595047 -4.974435 -0.5210536 3.4227004 7.504445 2.08005 -1.2030818 1.0573012 11.090841 14.015948 -8.26581 1.2620399 3.500778 -7.834261 -3.829175 -11.66786 -9.120857 -8.78572 5.822935 5.3052464 -4.7108235 4.042982 -0.6165214 3.200098 -3.4661129 1.76298 -0.71587116 10.670746 -6.279045 4.51007 -6.547121 1.2157338 1.3561798 0.49139708 2.7466133	Ziprasidone hydrochloride hydrate is the hydrochloride hydrate salt of ziprasidone. It is a hydrochloride and a hydrate. It contains a ziprasidone.
54676638	-1.1682601 2.449608 -1.5298967 -2.1385999 -0.4644266 -4.6387453 -2.3865337 1.8726169 -0.86902493 0.82142043 2.5627003 -3.474409 0.6765847 2.8896844 2.374924 -0.6634865 1.6567031 -0.07028611 -4.9890623 2.4476867 -1.9144701 -3.472723 0.4797602 -3.8952498 0.5718377 -1.0347372 0.20982412 2.8175602 -1.4465182 -2.3209062 -0.9360113 -1.1309363 1.9360251 2.0636892 0.36135665 3.5821333 0.7034119 1.2997277 0.56794804 1.3510635 -1.907034 1.0743322 0.22417222 -2.8428006 -0.08355029 0.16659178 3.3799236 -1.203099 -0.7973369 2.504479 3.6259038 0.2847374 1.1211914 2.4709694 -0.6816259 0.04302427 -3.154636 -2.4837737 -1.4325831 -0.19755444 -0.4022146 -1.5621542 -0.79956883 -0.06466323 -1.4392579 1.3635939 0.975039 1.4153955 -1.4410123 2.1753037 2.1424484 0.20201749 -1.2026584 -0.5156595 -1.8631871 -2.4273086 -3.2385485 2.8145127 3.7490118 3.591139 0.8343258 -3.2701883 -0.27974397 0.051862434 0.30424985 -1.5128931 -0.8255235 -0.026621751 3.322506 -0.7726882 -0.71553874 -2.260452 -0.24272576 0.65105796 0.47249663 1.229762 0.9308342 -0.74941236 -3.8212516 0.109595634 0.15393274 -3.4199672 -3.839679 -1.7736934 1.5181702 -0.43864548 -0.6856797 -1.2123923 0.6956576 -0.84901315 -1.1092435 -1.1933303 -1.5174572 -1.0439079 3.296857 -1.8536453 1.6392626 0.31163675 0.7701191 3.560285 1.5592952 -0.44150466 -2.7167172 -1.5215532 3.2359624 -2.2149005 2.3029299 3.099696 -1.0119821 0.19234726 2.080155 1.1011815 -4.834117 0.64228433 4.144286 3.1714249 -0.89055103 -3.0958436 3.5838475 3.023162 -1.0844698 -0.6699341 -1.9631261 2.0449307 5.3734016 -4.454099 -1.3585236 1.18554 -2.2967098 0.7992643 3.9384875 -2.1019914 -6.5318594 1.0324669 -0.721215 0.5510355 3.784676 0.3524983 0.012546554 -3.04406 -1.8440566 -0.3171627 -0.57296157 -0.9046439 3.7283115 -2.6143692 5.978878 1.8960763 -2.4470663 -1.9347763 0.1917454 0.4202194 3.727947 -1.0887473 0.6580685 -0.5192672 3.4043546 1.4086535 -1.6767904 0.43450347 3.253966 -2.073766 -4.909194 -0.9440531 0.7631887 -0.7754958 -3.5475984 1.4092333 -0.5852316 0.70856625 3.025807 0.2605308 0.6849282 0.33412766 -4.117787 -0.7381565 2.8574998 -1.3779192 -0.6211122 -1.0781896 -0.92648256 -4.231084 0.486273 2.6185782 -0.8706619 -0.31673494 1.6914021 -1.2993147 3.4854865 2.251777 -0.70602125 3.2185836 0.33687901 -0.24452546 3.322768 -0.5105963 -1.762798 1.1330273 1.4225683 -1.5668821 0.63056487 -2.1556349 -3.621665 0.44513816 -3.713406 0.003651388 2.8008566 -0.21536878 0.6468022 -2.2866917 1.6907336 4.481424 0.52309674 -0.7068158 -1.355324 -0.8277688 -1.8443307 -0.08862634 0.13785659 -1.1462213 0.33106712 -2.2623417 -2.550936 0.3447726 0.9253041 -2.4455905 1.6326292 0.5662919 -1.3211998 1.0403904 1.5369698 2.7141652 0.9559672 0.22227442 -2.1060324 -0.7086648 1.9742321 -2.8493207 1.1295489 -2.8555546 -0.20274368 -2.9999828 -2.0794115 1.1344602 -3.2636538 -0.2550671 0.15387404 1.0719601 0.35133854 1.1893485 1.6957781 0.0770254 1.5631468 5.8008556 3.8029943 -1.0863848 1.9617789 2.1859252 0.18402195 -0.448138 -3.6963332 -2.3409367 -1.1665843 2.6534672 2.3745437 -2.779941 2.0068781 -0.044613943 2.181403 0.4682769 1.9066797 0.07387961 2.5649338 -1.3716975 0.96243644 -2.6319773 1.7014576 -0.42347825 2.4273603 2.491815	2,6-dihydroxybenzoate is a dihydroxybenzoate that is the conjugate base of 2,6-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2,6-dihydroxybenzoic acid.
87068711	5.5806723 18.59954 3.9642463 -4.8307247 4.184564 -23.747728 -1.6012166 14.469062 7.130036 14.0442095 14.309175 -11.691612 -0.7037767 10.478984 6.391142 -7.2233343 11.865488 -1.7892237 -33.280876 14.528228 -19.189924 -17.541142 -18.032299 -15.664775 -17.447615 4.2236657 5.02695 18.654863 -7.4634404 -13.018632 -0.096438155 1.7946223 5.081279 17.241867 18.615559 8.104686 6.366236 16.076319 0.088262305 2.938776 -11.897749 3.1193717 -4.551233 -8.644168 -17.528812 -0.016441783 9.464548 -0.5630009 -2.0307455 9.933447 19.275562 -1.1824625 12.364709 9.701511 18.172476 -1.0604136 2.6749787 -0.6952641 -8.118984 -13.432811 6.0169735 -11.769589 12.396549 16.422583 -6.3301487 -1.874409 6.795898 2.3193374 5.1316385 4.854696 0.021763712 9.379013 -21.645357 10.019443 0.3977064 3.13386 -18.683949 8.210684 6.135371 6.1218185 -7.5807652 -7.97847 -0.37577826 8.8746 2.0267906 -3.4557602 12.723699 6.5726366 15.512282 -9.608796 -5.2823477 -3.739007 6.9866896 5.3874063 -5.868601 1.0786846 15.240389 -1.0236198 5.82647 2.6245198 9.603447 8.559683 -10.051674 -1.6506591 0.5619936 -3.4750097 -0.81367725 1.5974131 7.621813 22.097342 -18.345716 -6.295651 -11.752852 -4.181204 12.424104 -2.8984222 -3.109395 1.5564473 11.935766 12.399897 14.333192 -1.4761827 -23.972452 -0.9766618 9.282295 -19.947008 28.116241 14.048804 -4.1833277 22.019901 11.195745 1.6316597 -18.45669 18.835993 26.089237 0.7680602 7.1245775 1.7062199 26.204777 16.701916 -3.2512908 -6.563176 4.986723 16.58415 27.402054 -22.999254 -7.5528426 25.382723 -23.797712 4.71439 15.815359 -1.5168952 -24.12941 5.6578135 -7.1633697 5.5364933 18.297285 19.734442 22.859264 -12.317184 -12.102417 1.32076 -23.018435 -9.385207 5.383478 -10.309766 31.612543 12.235578 -15.629388 -4.410941 7.33451 11.867008 12.577444 -6.263059 2.3853197 -7.604835 23.854328 10.970581 -1.4128188 -1.0761068 2.859425 -4.415327 -6.4937243 -1.031504 14.286714 0.57865953 -1.4606669 -4.022151 1.6439421 -3.095298 15.561179 9.446492 5.004832 -5.6236653 -2.5719972 9.221417 2.588631 -6.262202 -3.324997 -1.772083 -7.2746882 -10.53807 12.38683 15.665022 0.52422553 5.0025434 1.9633243 -3.8634148 12.525554 13.310088 7.0830207 5.380518 -1.2256579 5.700873 1.4408559 13.599134 -5.656767 9.914218 12.426732 0.39007783 -2.3998578 -10.700076 -7.500435 7.8298545 -15.316457 -11.868793 -5.2225842 2.9642391 3.2304025 -3.07043 0.23781814 13.449587 -6.4710803 -3.937232 -1.2459015 2.459727 16.022577 -3.5879056 -2.9407876 -6.5562468 6.324723 1.9020898 -1.2148671 -5.589567 11.601271 -1.5646002 1.1454153 -8.723311 -4.018919 -2.2733243 13.7010975 10.272305 6.3931413 1.2610978 -4.1294565 8.337037 2.7028499 -20.18656 -4.0311856 -0.63428414 -4.2724075 -6.8883924 -5.118175 -2.5978003 5.2624445 -4.6498537 9.408547 3.708898 8.648776 -5.822281 1.0358235 5.8025713 12.568423 -2.3766568 23.143847 3.258792 -4.7716355 -11.7738085 -1.3123091 2.8696263 0.34921187 -6.6033173 -9.841241 0.922395 11.649134 -11.782725 -1.3818626 -6.860833 9.742613 -4.78343 15.046991 -5.083049 17.029364 -7.021682 0.945411 -18.472584 -3.1770115 10.673441 7.2686315 6.050992	2-hydroxyisobutanoyl-CoA is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyisobutanoic acid. It is a conjugate acid of a 2-hydroxyisobutanoyl-CoA(4-).
11261	-0.16269088 0.9343357 -0.14417312 -1.7936004 -2.2321935 -2.1425357 -1.3636872 -0.95286375 -2.0628235 0.09938016 2.0903044 -3.9410267 0.46246746 1.3263857 -0.457358 -0.73486125 -0.93672407 -1.5128672 -3.081077 0.995203 -2.7631655 -1.6093282 -0.31177127 -1.951044 -2.1274498 0.28117657 0.17336482 2.7788022 -0.7143678 -1.1779702 1.4112337 -2.2099273 -2.0646856 2.3280838 2.974726 1.467426 -1.2322817 0.7894517 -0.45936373 1.3973348 -0.21087162 -0.81363815 -1.6829294 -1.5792364 -1.8154161 -1.0554333 0.46942493 0.51069146 0.5052435 3.0803182 2.0973992 0.46862105 0.120388225 1.6875944 0.40017766 0.29517454 1.8548163 0.790979 -0.9105085 -1.892422 -0.98978037 -3.4589474 1.7707291 3.9703765 0.004084438 0.0033326074 2.364841 1.2983806 -0.83548206 -0.15456277 -0.9779367 2.1594892 -2.3862178 -1.3875809 -0.16339472 -0.11116791 -1.6101782 1.6196257 0.51244396 1.5647016 -1.1378565 1.1499271 -0.7072364 2.498711 1.3879483 -1.7482092 0.874189 -0.53854674 4.118373 -0.94677436 -0.51989216 -0.8489207 -0.35642678 -0.30997375 -0.016232029 2.9132543 -0.2810839 2.327529 -0.8593127 0.44638324 0.8734853 -0.7503848 -0.91819054 -0.49270713 0.3114602 -0.49338603 -1.4571795 1.31652 -1.0388843 1.2657409 -0.7881147 -2.830309 -2.8496552 -0.49854976 0.370539 0.08636567 -0.23537968 2.5180979 1.153723 1.7615379 0.7841139 1.0879488 -1.0708525 1.1469202 1.0214392 -2.3859785 2.6846905 2.6564252 -0.5208993 0.04674612 3.310701 -0.4651268 -2.5266414 0.98937285 1.5147702 -0.6993594 -0.28262696 1.0541004 3.4257383 -0.13730286 -1.7503617 -0.63796425 -1.9517199 1.0962387 1.4382708 -3.641321 -0.2675815 0.2864685 -0.5926569 -0.026244342 -1.5951338 -0.60294354 -4.0300264 1.862833 0.68698215 -1.396043 0.5206332 1.7653369 1.962672 -1.7407081 -1.3668606 0.5366299 -0.36753324 -2.4633307 0.78279996 0.19662613 2.3725958 1.5802062 -0.9537748 0.24687973 -0.86596316 3.7745647 -0.39764097 0.9924042 -2.168117 -0.84810054 2.1552885 3.3030393 -2.5697048 -3.9976356 0.31556427 0.25635344 -1.4485166 1.1742152 2.256097 0.048543468 -1.1175246 1.3917978 1.0697203 2.682086 0.4435053 2.0734732 -0.13226509 -1.5346441 1.6504925 -0.91266644 1.6321812 0.9388897 0.38928008 0.21084382 1.1664689 0.8929233 0.9933189 1.7015868 -0.30130848 -0.50707763 0.9213064 -0.009166792 0.93490267 0.46018887 1.4065219 -1.1621366 0.21313691 0.5833788 -0.064011246 1.7719893 -0.84595406 0.051582485 0.37155393 -0.17788082 -0.63776004 -0.8312919 -0.52725613 0.95427567 -3.3717427 0.35558593 -0.7804081 1.0449411 -1.725259 1.7019769 0.9144911 1.2998223 -0.8315926 -1.4777483 3.0650167 -0.27378413 0.9391112 -0.39113978 -1.0789828 -0.79606336 -1.7164328 1.4624057 1.8622589 -0.32176882 1.3598623 0.16884917 -0.81208247 -1.2344912 -1.8992653 -0.33437428 1.3425703 0.31644982 -0.32630998 0.9945301 0.07516824 -0.77935016 0.43761325 0.7298033 -0.3773883 0.7542485 0.54858494 -0.26333508 -1.3160702 0.4882604 0.79698944 1.6894453 1.2123487 0.2930882 2.0006645 -0.6990459 1.1550608 -2.2953343 -1.2533523 -0.8830366 1.9896708 0.104816936 0.6902903 0.5080185 0.8839315 -0.82438153 -1.3486127 1.3394097 -0.14616783 2.5738816 2.6055467 0.7474916 -0.95806926 0.54914695 1.2134691 0.15207794 2.4658296 0.5899458 2.0788107 -3.4984548 -1.4668119 -3.3586943 -1.7663726 -0.18253544 -0.43764234 0.88506603	3-methyl-2-pentanol is a secondary alcohol that is 3-methylpentane substituted at position 2 by a hydroxy group. It has a role as a plant metabolite, a biomarker and a human xenobiotic metabolite.
25203443	-4.044274 1.7869792 -1.5408684 -1.6588717 -0.49778423 -8.388269 -8.084382 0.73323596 0.5140184 0.7525692 9.192505 -10.082853 -0.59101784 14.369134 8.099119 -0.8688273 6.115802 1.6095239 -13.452156 6.9299374 -2.0532053 -6.603651 -1.144517 -5.0512776 -0.3145396 -0.6381834 -3.6564355 10.536824 -1.1169417 -2.8090608 3.4443717 -1.8185025 5.854865 4.3274856 1.5710357 4.398475 -0.7786045 4.0353036 0.3667567 -4.5771947 -1.6047533 3.3185954 -0.98776704 -8.134599 6.4690313 -7.3324184 9.0843115 -7.3166714 2.7801945 6.4309683 7.143867 -3.5330844 5.801102 5.4874554 -0.8996446 3.0277648 -7.448579 -4.282213 -4.5504413 -1.386326 -2.526355 -3.4505186 -5.2697873 4.8114624 -0.6956797 -3.0070333 3.3150012 1.9118212 -0.13142177 4.6692057 2.3543568 -2.7290823 0.85301304 1.1500273 -1.9113657 -3.8114235 -9.39982 14.928337 9.942398 8.40012 0.034952626 -5.1522045 1.0842564 1.1268144 2.3038797 -1.376067 -1.1290225 -5.7841506 13.698987 -4.857258 -3.6878624 -6.0490456 -0.84603757 -1.5778757 1.5933373 1.8206186 1.9640412 0.9766066 -2.2202187 -0.2836698 -1.3432484 -10.545421 -8.310519 -4.342763 6.146755 3.900665 0.7079671 -8.137524 3.9527802 0.5114369 -4.0902762 -1.2328953 -4.3160114 0.2917328 9.963466 -4.5483055 -0.474909 -0.8996083 4.0765414 7.2338223 6.1576943 0.06912331 -3.8519735 0.058576554 9.664171 -10.842026 7.608457 6.8950257 -5.751617 2.9266684 2.3043165 1.7374847 -9.130679 1.6660457 12.933233 7.504294 -0.48152834 -3.980628 2.7835653 9.995335 -4.4308743 -2.1339726 -2.742838 5.0641956 8.590243 -7.8743134 -1.2987932 -0.8640053 -7.556625 0.33083373 7.7924757 -2.3351705 -14.894624 3.4863331 -2.158706 3.1544216 7.657825 -1.0486856 0.8875853 -9.299331 -4.9596715 0.25363088 -2.3229089 -3.8827236 10.893308 -3.800225 10.611197 5.988296 -3.02248 -5.2177787 1.2793599 2.8591878 6.7496724 -2.7649367 1.470799 -1.4716402 4.2177815 3.9365902 -4.482717 4.156422 3.077051 -1.0518644 -9.723453 -4.5977974 4.192499 -1.8304819 -5.8271937 4.5741973 0.77046245 1.8429357 3.9061556 -4.1230593 1.6156738 1.5934609 -6.0436873 -2.4772875 5.6810255 -3.6382756 -1.3415834 -1.0849695 2.8845184 -6.434512 2.7473493 4.622386 0.243286 0.7248998 -2.5595903 -1.9532049 3.8828065 2.293228 -1.7116283 5.524718 1.3585553 -2.7160993 5.9287453 2.2535665 0.41666973 4.8295064 -3.522564 -2.1874633 5.3477144 -9.243433 -7.2393985 -3.5643585 -5.450596 -3.06477 9.089053 -3.7928455 2.595471 -5.833012 3.9044752 9.126241 4.58059 -3.2460968 -2.8101463 0.5775757 -3.5596526 3.1578996 -0.9875122 -3.2919595 0.72621846 -8.78269 -8.015008 0.6601293 2.0278149 -3.0499434 5.1938214 0.50529206 -5.779992 -0.18810698 2.1461327 6.729723 7.2359524 0.5079583 -5.115929 -0.97530943 2.4728801 -6.0219164 0.9496254 -8.728759 -1.7029114 -7.423907 -4.9127593 6.7963147 -8.568959 0.0031014085 -4.3205724 1.4492141 -0.3659274 6.477143 2.7340267 -5.380099 1.2287668 10.091504 12.636445 -4.3048606 4.231563 5.693893 1.2691643 -1.1513915 -12.888657 -6.407393 -7.6331053 9.929738 6.9875655 -5.8559113 3.3881683 -0.81452435 9.074383 0.7704222 0.4428047 2.0054774 9.189188 -3.5719588 4.139305 -6.164868 0.47526956 -3.136399 1.7107421 8.05773	Dalpatein is an methoxyisoflavone having methoxy substituents at the 6- and 2'-positions, a hydroxy group at position 7 and a methylenedioxy moiety at the 4'- and 5'-positions. It is a methoxyisoflavone, a member of 7-hydroxyisoflavones and a member of benzodioxoles. It derives from an isoflavone. It is a conjugate acid of a dalpatein(1-).
10932814	0.91551024 2.5151327 0.28766555 -4.3720846 -1.1226599 -4.1126 -1.9199073 2.4900227 -3.2348104 2.3114793 4.03963 -5.408978 1.399973 -0.44767532 -0.19740245 -1.5812675 0.36174548 1.7843885 -6.5275183 1.1601858 -2.9091501 -3.2649376 -0.3265498 -7.818129 -2.746539 3.3308752 1.5775899 7.0250006 -3.3732166 -3.7592762 0.21676198 -2.4785962 -0.9218196 4.09665 5.7587237 4.553467 -1.8304518 6.2177944 -1.4654379 3.9947228 -0.7810111 -3.7658937 -0.9602946 -1.5779475 -5.1930137 0.73095834 -0.9155057 1.2106764 -0.7829741 3.6235006 4.1050744 2.118028 2.4675512 2.8879254 2.0474539 -2.7426991 0.5842514 1.1012789 0.964501 -2.664086 -0.59269583 -5.7284627 1.2291967 7.145091 1.2732327 0.6613171 1.3614515 0.44048762 2.0187714 -2.3667457 1.6447357 0.9673198 -3.872218 2.0047865 -2.0490906 -0.13914298 -2.6578407 4.1385207 2.2705169 2.6828527 -4.218535 -0.8915475 0.15666816 4.6127462 1.4630294 -2.193533 -0.4039318 1.0529629 6.843496 -2.9574385 0.31989634 1.5296354 3.4312727 -0.06467924 -0.23875044 0.19573826 -0.18265799 -0.5430695 0.3448376 3.3176858 3.176946 0.955915 -3.5261457 -1.6711065 -3.1361942 2.4785733 -1.1130421 1.4078728 1.6308057 3.860957 -2.4832563 0.78986126 -5.7239347 -2.0712981 0.8661542 -1.1765131 -2.204508 4.121875 3.1065564 6.040031 5.6952934 1.7124438 -1.4632605 -0.17668867 1.9718854 -7.6425366 4.7296286 6.9183254 -2.5156753 2.7282104 5.6088676 -3.7121923 -3.8538318 1.8468244 3.996098 -1.9003584 1.3412158 0.83574754 8.522813 0.53959966 -2.9267282 0.674539 -0.11781025 3.1408336 5.5815744 -9.789918 -3.3137403 5.125694 -4.024143 0.14774173 0.051026545 -1.3756864 -5.0664663 2.6148443 -0.7386923 1.19598 2.53157 5.1724534 7.404808 -1.444782 -5.6717987 2.1284928 -1.0943788 -4.2327404 3.3971956 0.13283125 3.8261642 5.50961 -2.1390073 2.6833088 0.7470788 5.7689176 -0.40548682 0.9397069 -1.9250077 -0.41023374 7.335328 3.184681 -6.1565485 -6.3749137 1.2027566 -0.72425276 -4.182351 0.6224494 4.0707207 2.611884 -2.5581794 0.3792143 2.4279187 4.624083 2.3318598 6.887097 -0.38363856 -1.2488267 0.7349051 1.8830065 3.0415719 2.571106 3.0463061 0.9152124 -2.7211375 0.9076539 1.9341755 2.1031244 0.64455926 -4.0809894 1.3367018 -1.3410635 1.6448137 -0.53241056 -1.1705809 0.4450483 2.3175287 -4.5622125 1.4624473 -1.045062 -2.7610953 -1.5993431 4.472303 -2.0520864 -1.6410458 4.055948 -3.443192 3.151689 -9.056351 2.016119 -3.425185 1.5442724 -2.8702085 4.429789 1.0368975 2.102463 -2.603331 -2.3627539 0.99920124 -1.4482775 4.7526956 -0.8403333 -3.6794863 -1.4347184 -1.9228678 -0.7139481 1.209358 -1.0775406 2.2030597 1.830273 -0.68619573 -1.1195416 -3.0311978 3.5716817 4.2409472 0.21246509 -0.8953895 2.3785179 0.28406167 -2.349995 4.7376356 -3.357271 -2.8013003 -1.6385863 0.9278658 -3.320075 -1.2815613 -1.8708847 1.5128357 1.5846206 3.5818715 -2.7553725 3.7568524 -2.478075 -2.1054814 -2.3021107 0.056480348 1.9725186 1.0770154 5.9606137 -1.5497063 -1.0462089 2.4389262 -2.6715558 -4.7109795 1.7937422 -0.8892 -0.16278288 3.8649685 2.095543 -0.14648403 -0.44735295 3.6290722 3.5897524 4.037033 0.5837599 2.9993002 -1.8446779 0.26669073 -4.2536874 1.9581349 0.14479789 2.5463474 2.9049685	(2E)-11-hydroxy-2-dodecenoic acid is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a hydroxy monounsaturated fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a trans-2-dodecenoic acid.
3038501	-2.8118017 5.3673306 -1.6237293 -4.5928006 0.6303211 -8.7173815 -2.4789174 4.4224887 -3.9999988 0.6089494 3.211177 -6.6235557 1.741412 1.8089099 1.0324416 -3.1672256 1.0784149 1.367235 -9.747234 6.031792 -6.607048 -5.4690795 -1.9468839 -7.134295 -1.2219145 1.1839128 1.4333965 4.175817 -4.263985 -6.4409013 -2.3421807 -3.322702 3.7905872 4.276499 1.7742636 5.107345 0.51717204 5.1248555 0.12690003 6.7576637 -2.4931428 0.62051266 0.19018717 -2.373378 -7.1855354 -0.6948602 2.654143 1.5552876 -3.0648332 5.127423 5.457918 2.2289503 1.9037786 4.11082 2.2264767 -1.9812052 -0.29295546 -2.3592424 -2.5627632 -1.9563069 -2.3937318 -2.2022889 4.1536283 4.1712213 -5.1255627 5.1601596 0.7390504 1.5836604 0.12864009 1.9585607 0.92357326 5.919856 -4.7047887 -0.103720516 -3.4506114 -0.7933465 -4.449447 2.23874 2.1970205 8.311247 -3.194642 -3.4553437 -0.16992362 3.7482235 0.7815796 -2.5268617 1.6132072 1.8822969 5.276441 -0.08518021 -0.7514408 -1.0736336 -1.089191 3.9555693 -0.19250281 1.6578999 -0.16623415 -0.9971039 -7.8411274 -0.014524192 -0.2155731 0.6435211 -5.9260273 -5.0804234 1.8012849 -2.0065658 0.14152947 -2.8484333 -0.39344215 3.1291084 -2.1712995 -5.9670167 -5.9676495 0.030108474 3.2196505 -4.108549 5.287673 3.8374164 2.4439075 7.4799986 1.7946169 -0.48790467 -6.7766604 -0.7570898 5.936378 -5.969432 7.191746 8.589151 -0.043489918 2.0308442 10.1427765 0.5888715 -7.3380566 4.666532 8.217408 0.8161398 -3.32905 -4.788076 9.119133 3.3324966 -2.6026578 -0.113774925 1.6647983 7.1796374 11.884356 -9.5383415 -2.0883887 3.130639 -6.9400377 3.1115494 6.1991444 -2.5281591 -11.139535 1.9713273 -1.1276045 0.63619334 8.094296 2.1384146 5.1876154 -5.8965225 -6.183902 1.376017 -3.2501407 -6.692339 3.3832078 -7.410526 10.7269 4.17127 -3.6274168 -1.2341821 -2.7618222 2.1617668 4.598755 -0.6983157 1.5182155 -3.7728784 9.825306 4.6810207 -8.142774 -8.56229 9.717551 -3.223302 -6.275342 1.4108254 7.735604 2.492671 -6.340352 2.24351 1.2165616 2.7344992 10.088534 3.9474142 1.5198147 -4.909656 -5.2897234 0.99169445 3.6701221 2.0186665 -0.2724807 -3.5209193 -3.578154 -7.7731547 3.0319233 2.6358237 -0.82548016 -0.77693546 3.907949 0.6174567 6.687015 4.8084874 0.21814431 5.6542645 0.9511477 -0.8255432 6.4097524 1.6079507 -7.3386135 0.83742124 2.9700317 -2.1143987 -0.24137795 -0.6350579 -6.1151066 0.98166525 -11.387818 1.04223 -0.25138372 0.465176 -2.557797 1.274335 0.53331286 5.806334 -3.21163 -3.2868595 -0.18900692 0.84169424 2.4357338 0.009416427 -0.34702754 -0.009510949 2.5560389 -2.9847555 -2.6946568 -0.8591714 1.0747435 -5.2066226 0.5217261 -0.92940116 -4.6500783 3.7539918 5.7822733 5.2078333 -0.25463483 1.7694752 -5.6932335 0.15040249 7.466062 -6.8114357 1.890866 -3.4019513 -0.23809099 -5.794804 -3.8532884 1.3475741 -2.5372474 -0.2764654 2.9687448 1.7123499 3.9473794 -1.7128967 -0.75253695 0.041261442 3.0693066 8.735277 9.707141 -2.2470238 1.3063304 2.0265305 -2.3742115 -3.0671082 -6.7300386 -4.38965 -2.6350267 4.526554 6.199582 -3.9122818 3.250238 0.6082107 5.8661456 -1.6847495 8.617272 -0.9265485 6.6797285 -3.939636 -0.39518684 -4.545499 1.7809887 0.39976025 4.577761 3.9341636	Gamma-Glu-Trp is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of tryptophan. It is a conjugate acid of a gamma-Glu-Trp(1-).
90659841	4.116009 15.958325 8.401031 -15.708653 4.406168 -25.687788 -5.67279 10.048111 -2.7446184 10.604064 12.131854 -19.153008 -4.408883 0.8948647 2.182042 -10.164856 2.560469 5.8082433 -39.05284 7.867372 -14.600891 -18.487 -8.104169 -29.888893 -14.071986 18.274939 3.9674852 21.869205 -10.430484 -15.078312 4.6223054 -11.266373 0.09166309 18.569544 30.08786 12.396029 -13.370131 34.44476 -3.4970753 13.78246 -12.468226 -17.823847 -3.3474154 -2.4260466 -21.551321 1.127976 -5.966254 12.340048 -3.0008307 29.686384 19.565504 6.628557 20.596966 10.906002 21.04339 -14.3920965 -0.5069283 6.491454 -0.6995377 -9.218902 -0.5006589 -27.864336 2.7046936 29.318329 8.318816 0.28894717 1.9637814 0.13101912 5.4933996 -13.430498 0.88943696 -0.21509302 -15.651974 14.932307 -3.9549842 -2.4385614 -15.436098 21.699009 1.7355827 4.937256 -20.441542 -8.152947 -1.2473302 17.786814 7.9592614 -2.2890084 13.341466 7.219496 30.415184 -16.262363 5.3363247 11.3147 12.197825 -2.3030155 0.66121316 -6.4723773 8.133196 3.6758862 9.806936 12.9967575 18.228344 9.095246 -20.778019 -1.6742126 -8.474033 14.480325 2.353879 6.2232428 9.817561 20.561323 -15.930679 15.428849 -13.299833 -6.8607717 14.085672 -9.456271 -10.661147 12.991951 21.254265 26.415804 32.75699 10.343787 -20.740744 -2.5940833 14.745316 -47.570457 26.536644 29.20004 -9.950974 19.997671 22.619167 -11.620738 -15.736477 19.73997 31.319843 -3.5152004 13.428314 1.7490674 37.393246 9.63386 -19.740807 2.9956007 6.8362403 13.26847 39.33555 -36.315174 -16.945133 34.21132 -28.175879 3.3553011 13.356196 1.7470613 -21.2049 9.611609 -11.375022 12.287378 23.809416 28.73721 45.152767 -5.7395906 -34.271866 7.222376 -16.525576 -15.738183 21.76249 1.8335128 33.407085 24.159737 -16.060503 14.710871 13.171429 27.166512 2.7954986 -1.4094603 -7.868024 0.32414985 37.414593 19.233366 -27.300001 -27.156252 -7.085659 5.923925 -17.821474 3.1233237 16.348497 6.7801805 -0.7839469 -7.491619 13.652935 17.424952 9.678689 30.034723 -4.5141544 2.7909577 0.8391135 10.735867 3.8103583 14.324178 13.401044 4.911289 -9.974584 -1.8277305 11.312187 15.923559 8.8282 -16.945986 -1.857436 -0.48490638 0.93244314 6.1100707 -6.6070514 -2.852624 4.8837147 -23.119864 -3.514149 4.2585073 -13.821929 -4.185467 21.099253 -14.039216 -9.09706 11.932783 -9.641395 16.659847 -39.077156 -2.5110102 -19.658539 1.4260545 -8.823888 19.466827 0.96137303 5.0529304 -7.2858496 -7.434655 0.32796502 0.04682319 31.462044 -0.15013917 -21.237906 -4.853186 -5.9166903 -9.296549 6.5081935 -7.478311 14.445666 11.662926 3.9698145 -11.676845 -10.229327 17.105743 15.172374 0.9608724 -6.903938 10.129258 10.357146 -1.0655291 14.026491 -26.047424 -20.820395 -6.1307087 -1.6524553 -16.409006 -0.41758412 -9.268211 12.812627 -3.8465261 10.078869 -8.558628 23.81096 -8.391056 -10.46719 -7.2453218 1.1747382 4.8199973 13.354515 36.532722 -8.394533 -11.749157 21.630093 -3.9479892 -9.652635 -2.398582 -4.9615717 -3.2098885 27.02385 3.4716198 -2.879129 -5.7743483 23.900724 16.554258 18.837965 1.1036627 26.18877 -1.970186 11.522483 -22.997532 9.200233 -2.9343402 14.285462 11.742108	Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-[(17Z)-hexacosenoyl]sphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
86289924	-0.20920779 10.974233 -2.8033729 -5.2499676 -3.6360102 -4.454059 -8.938711 4.3005147 -0.65681434 3.0090282 7.896644 -11.965497 -1.2895154 13.451594 -0.01998774 -3.4583092 1.4652425 -0.5713067 -16.130459 4.6967397 -5.721437 -4.932653 -3.7536297 -5.173065 -5.0285854 1.7129141 -0.2475109 5.8312955 -2.6461146 -8.210239 2.8952043 -0.873804 0.11916077 8.585505 6.7203245 6.5709853 -0.41179997 3.4984226 -1.8756056 -1.2615877 -1.3085723 0.27368763 -2.1327553 -4.002407 -5.305168 1.8849083 4.886294 0.605545 0.8999269 5.432538 6.1517186 0.07220214 2.854115 5.146269 1.4722941 -0.5185431 2.4380322 -2.246685 -4.541399 -3.327346 -0.75496423 -5.601138 4.118571 5.0909386 -3.884906 -2.585359 2.3699658 3.757138 -4.541499 3.1498158 2.5437102 2.316068 -6.90887 -2.8278635 -4.507952 1.3550065 -3.675242 6.0406494 6.5897903 6.587808 -2.9803028 -5.64223 3.5750802 4.1734905 -0.7100374 -1.405981 4.4580092 3.7663546 9.174208 -5.3031583 -4.6472106 -5.801931 1.2409773 -0.9514228 1.2717041 7.312403 0.19412145 2.1731813 -2.3420837 3.0100498 1.3647963 -4.860632 -7.348428 -3.2564595 2.5606163 -3.4178605 -0.3028645 5.869419 -1.0174229 1.9718841 -4.0633373 -4.045809 -6.5997143 -5.875965 9.273196 -4.0979085 -0.023519874 3.6185281 4.2258596 7.8482 4.7583857 0.36620396 -10.652137 -0.07596846 4.7014613 -3.7845016 11.247077 6.971948 -2.5307786 4.484706 6.421218 3.0007188 -10.111536 2.3467312 12.481504 -0.89009774 0.4203391 0.5481415 11.19684 5.8742843 -4.4668217 -3.6204438 -3.0620985 5.988897 8.707141 -6.730464 -4.271393 7.007684 -7.018192 0.6255257 5.411595 -0.20608999 -15.268482 1.843112 -1.0369623 -1.1814139 7.2143464 5.631377 4.4079294 -7.314907 -1.7775984 -1.151642 -8.202602 -4.5674214 4.24613 -4.442308 11.166995 2.198393 1.6800668 3.1247334 -0.027164027 -0.1838779 6.5854807 -3.913376 -1.2765421 0.0027190996 7.3189135 5.619828 -0.71466064 -2.5729208 -0.022578966 -3.0039222 -3.048844 0.45245928 4.7467756 -2.1131296 -0.1085113 4.3875194 3.2496946 0.74611664 7.432179 3.1287901 -2.0455525 -2.8431542 -0.16283159 0.9587009 -3.0570986 -2.8530183 -0.09180164 -2.6830313 3.4625542 -2.3946326 1.2952193 2.6442287 2.1044228 3.3809264 -0.9596077 -3.6006188 7.6383133 0.95165926 4.098274 5.99146 4.5105133 9.164876 1.455646 5.222522 0.60539055 6.3638535 -0.28545448 -2.647712 -0.58027226 -12.088357 -3.1108782 1.9803228 -10.059263 -1.6610341 3.626087 -5.81109 -0.5651462 -1.4962794 -0.63105404 6.0317016 -0.10950048 -2.988086 2.6475163 -1.6780292 3.145695 1.2017975 1.7504151 -1.3872477 0.87409157 -6.9462514 -2.8817284 -1.9852691 5.3497357 0.532336 2.0380507 1.2945887 -0.84473634 2.149124 5.810175 3.0162299 4.9775953 4.0834436 -1.776667 -1.6273897 3.0390627 -4.7998414 -0.66462505 -3.288545 2.3016577 -3.7051768 -5.2549334 4.9187975 -2.7991488 3.230257 0.3939605 0.87592936 2.8528426 1.1984552 2.405876 1.2675654 -2.2042325 1.6186051 11.584193 1.0027202 3.8184762 -2.6572008 0.6219097 -0.47821036 -1.3736467 -2.441283 0.88723165 4.2199416 7.5102787 -2.150941 -0.8387689 1.6109575 4.084944 -0.99802005 1.2793244 -0.9456852 9.059608 -8.784693 -0.40366253 -7.750739 -1.8477421 4.1278543 -0.6043613 1.3316603	2-amino-6,7-dimethyl-4-oxo-8-(1'-D-ribityl)-4,8-dihydropteridine is a member of the family of pteridines that is 2-amino-6,7-dimethyl-4-oxo-4,8-dihydropteridine in which the hydrogen at position 8 is replaced by a D-ribityl group. It derives from a ribitol.
72715785	-2.5579662 8.679955 2.0376143 -2.3034492 -3.49923 -15.987444 -1.5175633 0.6180791 2.7907183 1.7552139 3.8983972 -7.1479115 -5.147588 6.034008 1.6100838 -0.8482784 2.1487746 -3.8939376 -19.729712 8.237961 -7.092857 -10.436609 -5.5319114 -5.1513934 -7.905902 2.3738961 2.6982698 5.8951173 -0.6674983 -5.75271 1.6523067 -3.706003 0.7392672 7.1926823 12.002193 4.367287 -2.8360794 6.1431255 -0.7913316 3.46826 -7.3338795 0.19114147 -2.9972975 -0.42669377 -4.2443132 1.325112 0.3549438 4.3277154 -2.528156 12.621077 7.2420416 0.781247 4.9653387 0.7457641 9.198711 1.1663939 -0.97308147 6.406411 -2.0128233 -2.5978737 0.6474248 -7.544852 3.546598 6.2838087 -4.8294764 1.3574845 5.288564 2.784042 -0.9016245 -4.6574016 2.6451464 6.5788126 -5.825248 2.4301767 -2.3626556 -2.6911933 -9.938743 6.4521 -0.6546391 5.4641647 -7.223591 -5.6554155 -1.7348591 3.4855647 3.2370977 -5.2250466 4.4380364 3.4904857 7.8730526 -1.255 -0.7961969 -3.4025614 -0.46597254 2.6866713 -0.10983291 0.8794145 3.0675232 1.962682 -3.007156 -0.86073625 7.1599636 -0.119724795 -8.615334 -4.182445 4.0907063 -0.43370882 -3.8670282 5.1018286 0.5874911 0.93268555 -5.039772 -1.4881443 -0.39372614 -1.3596328 7.403228 -5.0847316 -4.2774386 5.282807 6.478366 6.1634684 5.888766 3.2627635 -8.835618 -1.9661634 3.1533878 -11.336632 11.09324 9.434609 -8.832858 2.9379644 2.8834927 3.9947362 -7.840962 7.5373335 13.600986 -0.19717064 1.4152546 -2.7115073 12.779747 5.3697367 -5.2618847 -0.12182909 2.2860122 5.4460506 15.408244 -8.480328 -4.738525 8.800344 -6.255529 0.3284792 5.366012 1.0953593 -9.766449 3.0701556 2.2472801 4.643069 11.062796 6.3884945 11.465517 -3.2271097 -11.063816 2.5940034 -2.9818335 -3.6802537 3.9427972 -1.5324845 18.10317 3.6484122 -4.2524962 0.72645754 1.9699396 9.650852 4.6165705 -2.815539 -3.6205826 1.1876765 12.173493 9.1156 -4.1639977 -6.680466 -5.007846 -0.53119916 -9.625752 1.8154321 2.6710107 -0.61382866 0.7316653 -4.6933947 4.8325415 1.3738176 6.232996 6.428609 3.2289276 0.29679668 0.76609516 4.994343 3.2032812 1.8539704 1.2043835 -0.79900646 -0.4094547 1.7973028 4.387308 6.7616906 5.509313 -0.31374615 -1.4324502 0.5788126 3.849967 3.9098818 4.711195 -1.9574492 -3.9463227 -1.0530785 -2.4286616 4.4424067 -2.612899 0.36539367 5.772425 -4.6191106 -2.9417927 0.4889389 -0.58887947 6.227591 -5.5463223 -3.7974901 -7.0399246 2.9612973 -1.2867702 6.1872234 0.93498206 3.0818906 -0.115295514 1.8712022 1.3969378 -3.376101 5.7773657 -0.62849945 -9.268071 -4.84001 -3.223139 -1.8272781 0.29641992 -2.2123485 8.174114 1.8439287 -2.9927402 -4.0901785 -3.6020746 1.141989 4.688892 3.1942782 -2.8006039 6.44054 3.410676 2.465473 2.197023 -7.235558 -3.0140822 4.76796 -1.8267875 -5.0566497 1.193798 -1.5850959 0.5400401 -0.6215115 7.312326 1.6330738 7.2961397 -3.7409542 1.0957371 -1.0938766 -3.0428421 0.8711382 11.47452 11.598898 -0.5925888 -4.5964613 3.3696845 2.3044648 -1.5766646 -0.81451285 0.84057796 2.6130373 10.039277 -3.7308173 -4.7456036 -1.1484771 8.421947 4.286752 4.445389 -3.721071 11.932423 -6.5055065 -0.18074843 -9.366258 -3.7583778 -1.5451651 7.065454 2.4138978	3-O-beta-D-glucosyl-D-glucuronic acid is a disaccharide consisting beta-D-glucosyl and D-glucuronic acid residues joined by a (1->3)-linkage. It is a carbohydrate acid and a glycosylglucopyranuronic acid. It derives from a cellobiose. It is a conjugate acid of a 3-O-beta-D-glucosyl-D-glucuronate.
45266837	-1.8956814 4.1008577 -1.6032187 -2.9138315 0.4012337 -3.8947418 -5.136202 2.0965514 -6.077599 2.9736736 4.7857466 -3.9435983 0.80209374 4.8925505 3.6349373 -3.1420186 0.79320806 -0.02529646 -6.6979327 3.38675 -4.855178 0.5340407 -1.2890443 -4.2769966 0.43772468 -0.48907432 -2.4509158 5.238739 -0.83168083 -5.2329745 -1.6798767 -2.7890427 0.1667442 1.2391014 0.771472 2.3328989 3.003563 2.60234 -0.33169597 -0.62144643 -4.025496 0.7609551 3.139166 -3.9685154 -4.8482656 -2.9710064 6.54795 -2.766633 -1.0604947 2.7376716 5.9159346 -0.4492501 2.467488 1.3551934 -2.0432758 -1.5240821 -2.2885933 -4.7229004 -5.5573206 0.08997635 -1.1342753 0.029554784 0.5778836 4.1081285 0.0051832553 3.6966896 -2.2211509 -1.5570455 -1.2824295 2.0765338 -2.3610184 3.7661011 -3.3357496 1.1684511 -1.2771494 -0.20523874 -1.6240251 4.6705556 2.3278291 5.9162397 1.8885367 -0.84992296 1.9598722 1.2869213 -3.1833794 -2.0506005 4.1913333 -3.7799087 6.311486 -0.7561329 -0.48584887 -5.7719784 -0.08254399 -0.8440086 0.34188694 1.5434952 -1.6136576 0.9300039 -5.581677 -0.6542512 -0.8081506 -1.7422285 -2.9018934 -2.1236956 2.204146 1.5656813 1.8705354 -3.753246 0.987583 1.0608963 -1.5994655 -4.87483 -5.435914 -2.7051256 4.307584 -2.2198083 4.7425146 1.0846803 -0.3580502 3.88517 -0.1058239 0.1790397 -4.1360903 1.2577177 5.883586 -6.8051524 2.2246892 5.2530785 2.291543 -0.17389664 6.609512 -1.1576246 -6.4182024 1.5827825 2.880982 2.1256864 -1.5602193 -4.5580387 0.8512459 1.1513606 -2.7160718 1.2749971 0.495721 2.8691554 8.550394 -4.939698 0.014743185 1.3173645 -5.6096487 2.434258 8.342915 -6.8437114 -10.827545 1.7707627 -2.5452 -0.01814276 1.4470705 0.21358138 1.1335429 -6.540378 -0.39895836 -0.5616402 -3.2362328 -2.6228988 3.892278 -1.5885789 9.254174 3.3118157 -2.1711106 -1.6295595 -0.39296666 0.005318895 4.3011713 0.9894769 3.03988 -4.7483416 4.3377337 -0.99775153 -7.875915 -3.609135 6.872832 0.6463813 -3.523701 -1.1237463 3.117314 1.1844009 -6.9841385 4.198688 -1.5366452 1.0458683 6.200461 -0.507227 -1.9038291 -2.6618145 -3.182852 -2.358548 2.7179012 1.4890605 0.14683658 0.43439198 0.5322127 -8.160317 2.028952 2.4553647 1.0042444 -0.797274 0.86808276 -1.5063684 4.464989 2.7802558 -1.231075 5.687344 2.2106035 0.17645586 3.4890995 1.4110537 -3.8211975 4.4642982 0.23978871 -1.7332029 2.48463 -8.402767 -3.778708 -2.5489264 -7.4172087 1.0569962 4.7106657 -2.3291335 -0.31432307 -1.0893877 2.7814767 7.794232 2.185234 -0.83071405 -1.2718202 -0.49802953 -2.6171052 -0.35785767 1.0275388 -0.010374963 0.10721123 -3.8877177 -1.6511669 0.26417002 -2.1039267 -2.705013 1.8650198 -0.6084159 -5.510304 1.7817526 1.3715518 6.1913314 4.426179 0.26872563 -2.4400554 0.4982506 3.6818304 -3.544828 -0.09836466 -5.0404763 -0.74776256 -0.114764065 -6.283983 1.0373427 -4.3449383 -1.4842384 -2.5324957 0.18279281 1.9622526 4.1325645 1.0330375 -3.2945337 1.1160302 6.890292 9.429679 -5.4035344 2.9418879 5.778564 -0.67736 -2.1785684 -5.743958 -7.646485 -6.261678 6.9189496 4.587415 -1.6579871 4.1228867 -0.37046427 4.1653824 0.2262389 2.4856486 1.3029175 5.447091 -4.114756 1.9230926 -4.260573 0.78559947 1.5845454 0.27192515 3.189896	Benzphetamine hydrochloride is the hydrochloride salt of benzphetamine. A sympathomimetic agent with properties similar to dextroamphetamine, it is used in the treatment of obesity. It has a role as an adrenergic uptake inhibitor, an appetite depressant, a dopamine uptake inhibitor and a sympathomimetic agent. It contains a benzphetamine.
439717	1.1428792 1.7019385 0.5780591 -3.640487 0.598211 -3.4157822 -0.8068892 3.6263833 -3.0251565 2.0541053 2.754295 -5.3587203 0.97477376 -2.5568693 -1.2642138 -2.7208846 0.32714155 2.0850172 -5.2299767 0.44322127 -2.8135984 -3.8983371 0.07068682 -7.699429 -0.7092338 3.7715757 0.98116785 4.648242 -3.385891 -4.420654 -0.5990397 -3.3627799 0.26384243 3.9969935 2.533003 4.197043 -2.3366382 8.2875595 -0.43988448 5.7967134 -2.3008935 -3.2841213 0.21067035 -1.2274684 -6.0824084 0.53176934 -1.0859717 1.3534275 -0.6305933 3.8180974 3.8619204 2.1622303 2.961858 4.271509 2.3303585 -2.7638152 1.0256282 -1.323936 0.8389742 -1.5355611 -0.74506617 -6.0189614 1.0971539 6.565877 1.6285383 0.5684499 0.13001528 -0.18436831 2.4269693 -0.54116666 1.0911349 0.019199241 -3.2415953 2.6555085 -1.071824 -0.84431267 -1.9217926 2.6190398 1.0577976 1.2786617 -3.437237 -2.7139535 -0.29617873 4.422997 1.921505 -1.0198299 0.2529011 2.1245062 5.6572614 -3.0861578 0.91285646 4.0792074 3.0049098 1.0285437 0.188012 -0.18535325 1.3063927 -1.2367868 1.9377774 2.673796 2.523843 1.4086862 -3.427872 -1.4262208 -5.040905 2.4135005 -0.21924326 -0.17384636 1.4871304 5.2551556 -2.3589568 2.3717546 -5.4080634 -1.0445793 0.31403098 -0.320633 0.4531427 3.1469486 2.2928276 5.308788 5.6324706 1.4981717 -3.5503585 -1.6556501 1.6756809 -7.1790123 4.6435003 5.6805687 0.25910857 3.3199852 6.2109723 -3.3061647 -3.5010912 3.2016754 4.42818 -0.636969 2.0331852 1.6785219 9.320982 0.94417524 -3.246834 0.6874509 -0.7173542 3.624367 6.126299 -8.949122 -3.2886887 5.425899 -3.636825 1.6128238 1.4815645 -0.07520069 -4.491178 1.2589604 -2.5338073 2.0262222 4.380409 5.3480473 8.473968 -1.2117696 -7.2661343 1.4053876 -2.8227508 -4.2836356 3.541036 -1.0294524 4.477193 5.3233027 -3.7684262 3.781447 2.2060726 4.9245043 0.83347976 1.3741813 -1.305976 0.068207584 8.38845 3.9598906 -6.2210617 -6.960192 2.059139 -0.25559628 -4.139619 1.2715404 4.9118176 2.7984483 -3.069221 0.5985808 2.0012867 4.802839 2.8962271 6.838492 -0.4260701 -0.60381836 -1.2222724 0.6798734 2.2873693 4.1386156 2.8139398 -0.048907205 -5.3912177 -0.7186651 1.8420432 2.8952205 -0.16290003 -4.059961 1.1211637 0.7273502 0.49447224 1.5951481 -1.8875736 -0.20130643 3.1469767 -5.309383 2.2800672 -0.785002 -4.9084396 -2.9158666 4.817889 -1.6042504 -1.9534426 5.2461653 -4.221564 3.8947165 -9.759535 1.8937604 -2.5696442 1.849293 -4.225092 2.9545105 0.82413346 1.0826783 -3.9677634 -3.2375362 0.3790348 0.8570498 6.094311 -0.06723207 -3.5329247 0.12024355 -0.01095577 -0.8502254 0.7072283 -0.30070934 1.6445303 -0.32601178 1.6132793 -0.8426637 -3.0513918 2.8095016 4.744213 -0.00016064942 -2.0358539 0.6322298 0.20779404 -1.6907151 4.450796 -3.21882 -3.2252257 -3.4539664 1.2678804 -4.848011 -0.5834031 -2.3411012 2.2945817 0.64916575 0.90973926 -3.8025703 3.824092 -2.512038 -2.8646655 -1.5086497 2.9322617 3.0716693 0.38655347 4.875414 -3.0724812 -2.1581755 1.9817729 -2.1367753 -4.002317 0.51805055 -0.081946805 -1.7728056 3.8824632 1.4846753 1.8327174 -0.9355518 3.9114957 1.808399 6.2590284 0.5069423 3.4343562 -0.81775784 1.4328877 -5.0630918 3.4072642 -0.43579283 3.3329105 4.0561547	3-oxolauric acid is a 3-oxo fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 3-oxododecanoate.
25178184	-0.12337117 3.572342 -4.7742844 -4.9874363 -5.2555313 -7.704333 -5.953754 3.8997223 0.588693 5.291336 11.334632 -11.982043 1.3320162 17.950123 8.861181 -1.9391457 13.004387 -1.9034188 -18.920319 2.7240462 -5.4365664 -13.09796 -4.448256 -8.170526 -1.1988013 -2.135436 1.6013465 18.859228 -3.7618134 -4.2036033 -0.23366582 -2.0433495 4.745655 4.0583262 6.920068 5.573797 0.7759609 3.924477 0.70254 -2.7148695 1.1969175 -0.0029635131 2.1216664 -12.527545 0.6712582 -2.348083 7.9331927 -4.9998555 3.2199407 10.761466 8.432916 -2.1905863 6.8444853 9.780975 1.4931605 5.625366 -8.290189 -3.4023223 -3.77634 -4.3059316 0.1292734 -6.496956 -1.5535207 8.701179 -2.7132666 0.74117863 5.190216 2.855062 1.4274607 5.865222 4.1947346 -1.9301022 -6.5910554 -0.53387636 -1.4142534 -5.087528 -8.717572 14.490621 12.756101 7.7719955 -3.9037263 -5.3580375 -1.0978 3.1521113 3.1580148 -3.0122378 0.8062132 -5.224496 15.271799 -4.3538175 -0.2756546 -6.0780935 0.53552437 -0.77902806 1.4119221 4.5521994 3.2746458 1.3025132 -5.8768454 -1.3566636 3.5710022 -12.677232 -13.430256 -5.041986 6.04439 4.1302333 -2.5341456 -3.505638 4.0655694 -0.3470106 -7.3657007 -0.45457768 -6.0837417 -0.99091464 7.316558 -7.8715463 -0.379227 -2.4438198 7.5953207 15.566047 6.7371616 2.9180894 -3.1179948 -2.2298846 10.459761 -12.677963 9.66501 7.8446965 -6.7732177 7.1817636 6.516147 2.2121372 -16.315868 5.1094074 17.125196 5.861951 -3.252888 -1.5989449 13.332432 13.182771 -8.277681 -4.4479923 -3.875512 12.040645 11.448019 -16.521141 -2.7317305 1.4531274 -12.748563 -0.1931284 3.0771606 -3.7309864 -23.440302 6.63432 -0.701944 0.3252662 9.11813 7.814742 5.029572 -10.278319 -7.8374047 4.493367 -2.0266244 -11.502705 6.292073 -3.0418782 13.344448 8.904334 -4.9382296 -4.698082 -0.58081 10.409896 6.0307493 -1.888985 -3.639932 -2.2255094 8.608564 6.2492447 -5.5773206 0.48044944 4.950449 -2.4567313 -13.42777 -4.801835 8.440374 -2.2690182 -11.592708 5.6381674 2.7378266 3.3814142 7.819527 5.9085813 2.5766933 -2.109232 -4.692518 -0.47522813 7.310807 -3.039605 -1.1024845 -0.5523926 2.1724887 -8.561614 5.108996 6.169901 -1.4090986 -0.6721835 2.0151255 -5.027771 7.1730046 2.1064842 -4.280498 7.860365 -0.92331004 -4.9511538 5.365417 1.568143 -0.06158731 3.2567556 1.4519866 -2.7397041 2.418728 -4.3765187 -7.957029 1.5786302 -10.455252 -1.1670417 6.9088216 -2.4260094 2.7733016 -2.1974897 5.5631413 8.613337 3.9412894 -5.226334 -1.1043414 -0.007522464 -1.1970116 -1.7336907 -3.3025146 -8.724217 0.6035882 -5.4728003 -6.2903852 -1.8165884 1.237012 -0.45971474 3.774645 1.266291 -4.6351895 2.7337525 1.5682552 8.040212 4.2454567 2.051192 -4.409029 -1.8697435 7.0827594 -10.26013 3.0931325 -7.190822 -2.3878007 -8.969783 -7.422241 3.7709463 -11.057845 2.8257692 2.6456406 2.8408833 4.8587437 3.683492 4.5888734 -4.769536 -0.6436028 17.10296 11.779835 -2.335955 4.2051964 8.702731 1.7581732 -3.9456878 -19.553425 -3.96884 -10.371088 7.8691225 7.9207144 -9.444967 -0.894077 0.6846808 14.332282 5.5528007 6.160577 2.0337822 13.300117 -1.7355999 -0.7925221 -10.806025 3.852955 -1.0983107 4.152492 5.5447974	Dorsilurin I is an extended flavonoid that is flavonol with additional hydroxy groups at position 5 and 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 7 and 8, a prenyl group at position 6 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of flavonols, an extended flavonoid, a trihydroxyflavone and a pyranochromane.
81831	-1.8265053 1.464981 3.1360538 -2.0256991 -0.41283986 -4.9460535 -0.18347195 1.7534544 -0.78188086 5.9899898 4.4913096 -3.1784878 -1.7387484 1.2492144 2.81604 -3.6703596 2.3837147 -1.5425577 -8.304081 3.7094834 -5.503248 -4.1162677 -3.1872156 -5.679899 -2.3578563 2.052456 2.508671 4.1351867 -4.3827634 -2.2729125 -1.3629975 -1.3088193 0.3532958 5.88705 2.9473207 3.9078653 -0.3119272 6.1745396 -1.763058 1.7777059 -3.1263018 -3.393913 1.9417069 1.2337213 -3.9501333 1.8953555 3.041467 0.6852085 -2.5329041 6.3963842 1.2203418 2.7112954 4.151575 1.091434 1.1029713 3.7935746 -0.9223732 3.5886178 -0.95181495 -4.2988005 2.4056344 -2.422465 2.9945774 1.5822996 -1.0931171 -1.6013285 1.3869147 -0.33765885 0.48783925 -0.19034939 1.5433108 1.6212244 -2.5123456 1.5369346 -1.3899901 -1.9558035 -1.109119 3.9172697 1.8469025 1.5287056 -0.6528399 -2.0614321 -1.0463135 1.4824644 2.208633 -0.74334824 0.23311311 3.7326877 4.8245063 0.8904247 0.4557326 -0.8112907 -0.54178584 1.5855402 0.9666773 0.30214426 3.117032 0.46964175 -1.0344048 3.938691 0.5317273 3.356576 -3.5327935 1.0086675 -0.22814925 0.5471206 -2.087903 4.087221 3.401088 4.600203 -6.882814 -0.2247671 -1.2591338 -3.8069997 1.9765425 -0.7442826 -1.0829018 1.1507171 -2.4803338 6.82872 3.741526 1.2554817 -5.478554 -2.6910694 0.76002836 -3.4566758 4.4131165 1.0363375 -0.8641946 5.4635334 2.950712 -2.3113403 -2.4398537 3.9821877 3.0734787 -0.42569545 2.4868553 -0.31215978 7.542333 1.1522774 -7.2741895 0.15212128 3.9393167 3.1220806 8.238966 -5.702356 -4.902703 6.070313 -4.082049 2.145511 3.259484 -3.4947546 0.41989976 0.95247084 -2.4269242 2.500916 4.7493076 3.1169837 6.0056705 0.30358493 -2.0176637 -0.6156336 -5.528596 -0.8383808 2.2039971 0.28501925 6.276972 2.2108576 -2.8657086 0.50050116 3.1467786 3.1598785 2.1207154 -2.0372214 -0.5345204 -0.2934606 8.091461 5.72013 -4.834744 -3.3485796 -0.12770247 0.7151072 -2.0206969 2.3319874 1.9957244 1.9267675 1.9257841 0.67171633 1.7649372 0.15757445 3.2784038 4.750956 1.0854942 2.3624773 0.56081134 2.9718785 3.1928532 0.54511344 0.73178273 -0.26845813 -2.3344133 -4.1972933 4.9233274 5.3186984 -0.18833137 -1.1341028 -1.497495 0.38196614 0.5153202 3.1066277 0.018571615 2.1151683 -0.52190644 -1.1972063 1.9954494 1.3167752 -3.3115938 1.4268327 1.6083419 -0.5904303 -0.961578 0.39477092 -2.8833768 3.4333193 -4.2834816 -4.5699005 -1.4271171 4.7854843 2.163667 1.8527486 -1.1913056 3.3237288 -1.4998288 0.5278566 -0.40662658 -0.041861475 3.5451944 0.8111513 -4.3899474 -1.4621211 1.4173255 -0.030047847 0.24719995 -1.7136449 1.8608246 2.3974202 2.0857105 -2.5883043 -2.92733 2.309296 3.390627 4.722834 2.8015978 2.6052055 -2.376861 -2.9779963 1.634714 -4.513026 -1.7029091 -0.48572874 0.118376195 -3.1338048 0.97450596 -0.28612313 2.0501113 -3.3580945 4.786982 1.9119557 3.9130688 -0.8071872 -0.43303475 0.38826436 -0.65976554 2.219033 7.0849004 2.9609606 -1.9043235 -1.4290229 2.3447936 -0.34711716 -2.9677384 -1.0020785 -3.244937 -0.44398928 8.726295 -3.8443112 0.18866384 1.3555307 7.086537 3.5153055 6.052166 -2.922862 5.935973 -1.8849759 -0.37248847 -4.605822 -0.65552205 3.0201888 7.2933984 1.5522976	N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid is a Good's buffer substance, pKa = 7.5 at 20 ℃. It is a member of ethanolamines, an amino sulfonic acid and a TES. It derives from a taurine. It is a tautomer of a N-tris(hydroxymethyl)methyl-2-ammonioethanesulfonate.
118987323	6.2051764 8.598168 4.048096 -15.569408 8.381879 -11.725758 -4.1987805 12.638832 -10.93054 6.7902226 13.581682 -19.719639 2.3584256 -1.4247127 -2.9776032 -10.514764 -6.86444 8.685257 -21.897017 0.38183603 -14.363345 -12.083744 -2.8233645 -25.274876 -9.127623 17.511358 0.701782 19.031214 -12.69151 -14.193006 1.8069046 -11.482958 -3.5895426 12.513761 15.750365 13.715212 -10.796084 30.877567 -5.8021827 14.547481 -6.3471813 -18.430424 -3.7865307 -5.7440906 -23.077768 0.5143523 -1.9105753 5.1371384 -0.5736346 11.644123 16.809948 4.638196 13.655735 9.381581 13.606011 -16.111208 4.680969 -2.0755086 -1.485626 -8.926308 -2.9259863 -23.640333 7.5119014 26.140602 11.102257 3.0933218 0.67756486 -3.6296177 6.417219 -5.1792045 -2.358469 -1.4792506 -11.742994 12.733095 -3.6895669 2.9359443 -6.57461 11.3003645 2.6779897 5.955549 -14.69226 -3.1574168 0.00078079104 13.598981 3.991204 -2.7655375 11.556602 7.6359935 27.395357 -9.113775 2.011055 12.438412 12.090892 -3.916679 -0.55916625 2.4159606 5.64307 0.776331 10.540427 17.172852 11.882844 11.725126 -9.006371 -1.6998936 -19.472729 7.8777933 2.1723704 1.2196467 8.510668 22.342216 -13.77071 7.750197 -19.552494 -2.8189406 7.6650305 2.0144377 -3.1448216 8.1545725 12.36566 19.855396 25.433393 7.7059383 -19.05629 1.1706871 7.8858385 -34.819 19.443737 26.305527 2.7455754 14.250566 24.794025 -14.157146 -10.577464 10.299189 13.969589 -3.9269495 10.250533 5.3881235 30.739815 -2.530739 -14.263729 2.9265628 1.3080138 10.82646 25.494757 -31.507315 -7.2863684 24.654898 -18.262712 2.8048642 8.107657 -0.38500082 -18.966434 6.588346 -11.017142 8.029002 11.442584 23.347395 31.384947 -1.6817856 -18.777634 6.9698157 -15.203935 -17.13685 17.210367 0.7990417 12.815505 20.192196 -10.317163 15.271004 11.233373 23.153738 -2.0375676 2.0632126 -6.173367 -3.7061434 33.67086 13.065844 -25.416544 -30.74016 3.31685 4.3439507 -10.722574 -0.6999776 16.458569 9.728018 -5.974431 3.1910555 10.39129 19.308935 8.93488 28.870487 -7.140089 -4.1619864 -1.1121138 1.5164741 0.29079756 14.493039 8.7475 3.0563653 -15.330481 -3.2319958 8.215075 8.004732 6.2015204 -13.628261 1.6132245 0.45751452 2.9471667 3.4540591 -7.9704127 -4.071784 7.5858583 -16.546246 -3.3309324 1.683521 -13.866089 0.8489561 19.967794 -7.1386375 -7.3490534 10.619305 -10.82648 7.4829082 -36.468304 0.5405683 -11.810206 0.24453223 -11.672312 16.08161 1.4270797 5.774507 -12.732394 -10.681319 5.612736 0.08854918 23.356747 0.46312645 -9.741767 2.4501967 -1.6615986 -4.5358186 8.762031 -7.996078 10.547225 7.213828 3.5404346 -5.7960963 -7.1344404 13.941884 10.163641 1.7515098 1.2107947 5.056738 1.2910773 -5.51147 10.755589 -15.115981 -13.543345 -8.949297 5.785672 -11.286028 -1.6898602 -10.216938 16.73058 0.07544531 2.4142482 -12.706987 16.840096 -7.3422036 -10.56374 -7.2076855 5.0347543 2.5847352 6.9521055 21.592068 -7.4034433 -10.508142 14.189529 -8.874673 -8.008843 -4.055546 -7.965252 -2.5475068 19.426943 6.700842 4.1459293 -1.1148295 12.560637 8.923308 20.150238 7.0001197 13.191063 -4.6909823 8.248201 -17.925045 5.276619 4.2325625 9.661741 12.427049	N-tetracosanoyl-14-methylhexadecasphinganine-1-phosphocholine is a sphingomyelin obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a tetracosanoic acid.
5191579	0.48750663 1.8824216 2.063514 -3.9719157 -2.2280483 -4.3355923 0.0947845 2.330067 -1.6450841 3.8801582 4.3145833 -1.2070715 0.8774777 -1.2231796 -0.40469593 -4.120799 2.945365 -0.6841084 -6.945187 2.0254757 -5.7208743 -5.135335 -2.2599924 -6.35804 -4.024449 1.8301771 5.022948 4.585154 -2.9658163 -3.6750815 -1.2057564 -2.3969684 0.7999996 7.1204405 2.6576161 4.501516 2.2179337 4.415027 -1.2113478 6.2568274 -3.2760751 -1.3666623 -0.16817248 -2.1221313 -4.4487667 1.1984471 2.1419985 0.32938966 -2.1849678 3.3323982 4.7437506 1.9899188 3.026456 2.5189488 3.973924 2.445814 3.7155876 0.8568483 -0.22706752 -2.8523667 2.5620718 -2.9303083 3.3791192 3.3572178 -0.5404291 -1.4001213 3.8190155 -0.15409717 1.2159382 0.1855126 0.49228495 4.337837 -5.304435 1.8935162 -1.3609691 -0.0068320334 -3.0560691 -1.1222442 1.6143937 1.2315553 -3.0252738 -3.271892 -1.0453727 2.0088222 2.9616108 -2.0541909 1.0180594 3.9898045 3.3986468 0.046855852 -1.489273 -0.017187476 0.6551297 3.2076714 -0.49555898 1.6925257 2.6541119 1.5158849 0.28948438 1.9304471 2.9264407 1.3034039 -0.6577523 -1.860416 -1.774827 -0.308637 -3.2312171 1.5700873 1.8580501 5.6408367 -5.172689 -2.888849 -4.4875646 -1.698564 1.0974787 -0.31860977 -0.36082596 0.3283054 0.13338295 3.7190554 3.501096 -1.381771 -2.817905 -1.594078 -0.00060617924 -5.1559334 4.256895 3.90454 -0.4969793 5.5328083 4.236976 -1.3974279 -4.3554544 2.4564145 4.0905094 -0.027511232 -0.6976282 0.6556272 8.983596 1.790669 -3.9545465 -2.308983 2.4415684 4.976486 6.6199102 -8.7155905 -2.1568866 4.040488 -4.364378 1.3928143 1.3349718 -0.8971859 -4.3602843 2.8167608 -1.3203325 0.64076173 4.0821605 3.9728262 5.6030717 -2.2822847 -4.286079 0.931589 -2.7027617 -4.217656 1.6148561 -1.7228945 5.2873793 3.155342 -4.61202 0.58414805 0.8488938 4.534586 0.8952562 -0.3281563 0.6414818 -2.1438732 7.7924724 5.980531 -3.9523492 -4.0980573 3.689258 -2.2873273 -3.0136693 3.0585992 2.2131805 -0.038258422 -1.5735923 1.1760195 2.0299785 2.0400667 3.1773682 4.2545214 0.99600536 -1.1385261 0.009603292 3.1151712 2.7015183 0.37141594 0.75262094 -0.62306273 -2.718817 -1.4674733 2.5923324 4.1783586 -2.5743344 -0.7336321 1.1309365 1.08553 3.0162253 2.4489672 2.1027663 1.5980126 -0.0019454435 -1.0970495 2.37612 1.7523955 -4.652471 1.198395 3.3457115 1.6977773 1.361552 1.8999127 -1.9933255 3.5368972 -5.5824466 -2.3104377 -0.43980113 3.9280844 -1.2264211 0.5574185 -0.018355537 2.6449285 -3.8048222 -2.1814234 1.7834033 0.60851926 3.4642959 -1.1649746 0.03313732 -0.7424457 3.2638912 2.9168377 0.5958879 -2.197928 3.1720486 -0.075944096 0.44617793 -0.042456664 -2.5362911 1.8261055 5.7700014 3.491249 0.474983 1.950685 -2.529053 -0.34851524 3.5626457 -2.8924537 0.8041294 -0.049222827 0.7423916 -2.9680614 -1.2337707 -1.8692441 0.6230713 0.3018174 3.7051587 1.6027663 5.468994 -3.6886184 -0.018726349 0.88909394 3.3027012 3.1271362 4.4547105 0.19681054 -1.580428 -0.32469085 -1.0006068 -0.1808406 -3.2156057 0.55024207 -3.0415587 -0.45555323 5.8008785 -0.5333717 -1.2806164 0.2749195 4.2374206 0.5964505 7.306964 0.027978465 6.1380634 -1.2189085 -1.3147883 -6.81834 0.25421357 3.6535203 5.0844464 1.6543076	Pantothenate is a monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group. It has a role as an algal metabolite. It is a conjugate base of a pantothenic acid.
23524	2.8919623 3.2661166 1.2913871 -8.7600975 3.133843 -4.995701 -2.3244743 7.966437 -7.1226516 3.7006726 5.439668 -11.092412 1.3162779 -4.9682865 -2.8348253 -5.430028 -2.7830336 7.325018 -10.196518 -1.734574 -6.4094553 -4.101529 0.7841972 -17.398886 -2.050801 10.746836 0.29725432 9.628191 -7.574029 -5.986743 1.164545 -5.8315525 0.072700396 7.4510117 6.9972806 7.5022397 -7.5295687 18.772522 -2.8946087 10.108958 -3.6085372 -11.854269 -0.3972991 -2.0805066 -12.820307 -0.6388021 -4.051462 4.1010423 -0.637068 8.102526 8.170289 5.0099907 7.036999 7.8662395 5.4647837 -9.686344 2.039356 -2.3860838 1.9190803 -3.6488714 -2.6182542 -14.139118 0.9583322 15.95312 8.555765 0.35538882 -2.1525266 -1.5169992 3.7400103 -2.7820702 -0.4713795 -3.5141306 -4.742971 8.063845 -2.2031848 -0.19270948 0.15697113 6.727888 1.2089282 1.0353364 -8.59097 -2.9805324 0.7298632 8.984638 2.7677367 -0.36645067 3.8229873 3.8408391 14.351998 -7.5154505 3.492444 9.710668 7.505175 -1.589845 1.5902778 -2.1026807 1.4547571 -0.8314461 6.915656 10.561554 6.6093364 6.248344 -6.259691 -0.47789088 -11.695962 7.778615 2.5757632 2.7080321 5.063344 11.515588 -5.309038 9.295098 -9.592675 -2.2270644 1.299624 -1.7919537 -0.59256357 4.912102 7.2541485 12.52044 14.227988 5.634711 -9.807238 -1.0293038 4.124054 -17.37259 7.5348806 12.30887 2.364405 6.7155437 14.490502 -9.899227 -4.24709 4.5146627 7.8042707 -3.3457766 6.9772706 4.29501 16.860598 -1.9219035 -9.253077 2.221344 0.6739907 6.2511744 13.756965 -18.85767 -7.7938294 13.849849 -10.0094595 2.1700096 4.5321827 -0.7772002 -7.8111415 3.817405 -7.737029 5.269049 7.835482 13.27168 18.26844 0.116927095 -12.169389 2.710823 -7.6095557 -9.2923 9.578285 1.977306 7.1700473 12.515853 -5.232624 9.399683 5.2147703 10.347162 -1.8628926 1.1576753 -3.2154257 -0.9437515 17.089684 5.853212 -16.651258 -16.770678 1.9776337 1.3855355 -5.8802643 1.8776668 9.788399 6.5049005 -3.197517 0.5335992 6.9508896 12.237887 3.4481535 15.608152 -4.600121 -0.71281016 -1.6586825 2.0437486 0.6568008 9.527704 7.6389556 1.8140765 -10.001285 -1.2856996 4.11716 4.690169 1.4869269 -11.480241 1.5208783 0.5926107 -0.1888822 0.6037152 -5.6373906 -0.76435256 7.4661164 -12.659508 1.6337155 -2.48781 -10.536291 -2.5104673 11.216951 -4.9992256 -4.804851 7.5667715 -7.1433306 6.150266 -23.30184 2.9488087 -6.1458793 0.47142804 -9.044317 10.236324 -0.9138016 2.0809393 -8.044413 -5.3781414 0.0031340625 1.1281663 14.347769 1.3053411 -5.068285 2.5844252 -1.6355535 -5.0144396 4.0278015 -2.4726253 3.7379007 4.185167 4.468978 -3.7230387 -5.6179013 9.087607 7.705372 -2.2711697 -2.5770996 2.8718646 1.4119339 -3.7201355 7.519245 -9.9583645 -9.553557 -6.4152594 1.4336915 -7.6700745 -0.69315106 -5.5901504 6.5280905 -0.5785043 0.78369075 -10.42933 9.488292 -3.8621047 -7.8423557 -5.1393404 2.5227845 3.83587 -0.6867471 13.791692 -6.371524 -5.7509394 8.833677 -6.4291687 -7.4379807 -2.0832546 -3.3328254 -4.4636636 10.3166 4.922959 2.310045 -0.076805845 8.145532 7.3653536 11.002229 2.735737 6.8835273 0.7700144 4.268535 -9.399623 8.476203 -1.2772082 6.4614954 7.284225	Heptacosanoic acid is a C27, very long straight-chain, saturated fatty acid. It has a role as a plant metabolite. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a heptacosanoate.
70679014	2.9603646 4.0202885 -1.4654204 -1.8195198 -4.6371465 -2.2468557 -3.901369 0.6636097 2.350164 4.7342734 4.1208177 -3.5688758 -0.6881434 7.496832 1.1232234 -1.0396104 7.831207 -0.943651 -5.692073 4.433892 -1.9213676 -8.773511 -7.6819234 -0.97478473 -4.251417 -0.07924552 -0.52574193 7.162452 0.81065583 -4.879991 1.9909904 -3.8842208 -1.0501217 4.709813 6.3598065 0.65738845 -0.6175261 3.6557584 -2.2332106 0.47768784 -4.8536596 2.6421034 8.944358 -1.5338441 -0.48717353 -3.1423886 1.7005292 -1.9343008 -3.611608 1.6551541 8.10331 -4.206482 3.9660437 3.2648113 1.6107423 5.034796 -1.2335395 2.7013474 -1.3475633 0.84841436 4.3416543 -4.067371 -4.786111 8.26675 -2.3081074 -0.10978381 3.709447 3.8361814 0.5051631 -1.2739377 -2.2982357 0.11752099 -3.8246384 -2.7973042 1.2238166 -2.550395 -3.5535977 6.9600167 4.212063 5.405952 -2.7221427 -2.3073568 1.3198347 5.3526344 1.386357 -3.3488088 0.9377294 -2.9862971 6.444252 -1.962487 0.60381055 0.9479911 -3.014909 1.334039 -4.2085853 2.942397 1.9345269 1.1998558 -4.8952875 -2.5826178 2.3340487 -6.985435 -5.2262754 -0.46160638 4.12233 2.3986723 -2.0596328 -6.1938343 -1.4471202 3.8109362 -2.8032894 1.9342917 0.3756114 -0.58226573 6.1397295 -1.9084053 -0.20345084 -2.50995 6.041682 4.1395664 1.9904928 0.2711634 -3.1638603 -2.2639735 6.025702 -7.2099347 5.7118006 2.6455379 -0.45197773 3.3164213 1.0874231 1.136674 -7.2457595 1.8651519 7.7191715 3.6160834 2.8586016 0.3290536 6.523727 5.4747186 -1.089337 -0.7184223 -0.376947 2.3867805 2.885539 -3.3336935 -3.3032708 3.528981 -2.8783553 -1.5598587 -1.9983683 -0.64825076 -6.20615 0.74527466 3.6917841 -1.3924187 4.0740256 1.7822914 1.9406837 -3.098575 -3.1974783 1.5045768 -2.20929 -1.2843642 -3.7858505 -1.8376685 8.019994 2.2798877 -5.9025016 -3.0160654 0.59341043 2.6153364 2.64528 -0.49685705 -1.5041256 -1.5564275 0.89334315 4.2382617 0.54743576 2.4665656 -0.9426322 2.0495 -5.1915145 -1.2564774 1.5469166 -2.0645003 -6.570694 2.8555343 2.67518 1.1457868 6.5054965 2.52461 0.8225969 -1.421752 -0.31028238 -0.63114977 5.082558 -0.6133981 2.0736926 0.99521595 -0.36571777 -1.1660419 2.2049906 7.0722823 1.2433262 0.9065783 4.9087677 -2.397442 3.7560692 4.249175 1.1942097 0.60932994 -1.6520207 -3.465004 2.8091896 1.0169345 -1.2680779 -2.456537 0.7972469 1.2780528 3.7182896 -4.0144663 -3.4656 0.6128079 -3.831417 -5.0789847 0.38647503 0.4333031 -0.28670827 1.0035872 1.1057609 2.8878496 3.0951877 -2.5306096 2.4637723 1.4394403 0.9319534 -0.05811435 -1.8672123 -4.9316587 -1.275925 -3.0973485 -4.8661757 1.0205665 -1.560363 -3.8889444 1.8660988 3.3426478 -3.7317975 -4.007511 3.3587341 3.1495442 -1.105594 0.85467005 0.47504175 3.9535944 4.2402644 -4.062704 1.3138802 -2.1305685 -4.07462 -1.2285221 -3.4012048 -1.0815032 -4.8147364 -3.4588957 0.4955377 0.81791794 3.6755908 -0.23863827 0.30946898 -0.06668517 -0.15996394 8.31919 4.2046223 -3.0173953 1.9354428 4.196096 -2.1779175 -3.2126777 -8.515261 -2.548044 -2.1341262 3.0933049 1.6591194 -4.162925 -5.7646103 -0.20563918 4.299948 1.135065 4.6675344 -0.7975872 9.431837 2.0316072 -0.6404959 -8.655019 2.351838 -3.923874 0.427032 6.459531	Pentalenolactone E(1-) is a monocarboxylic acid anion that is the conjugate base of pentalenolactone E, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone E.
9543128	-0.62708306 2.7116096 -0.6157733 -0.6017208 -1.610721 -5.6279397 -3.2834208 1.6166244 1.9186294 3.987453 -1.6433725 -2.4713411 -0.23603386 4.175376 2.7455142 -0.55680513 2.575618 -0.7946017 -5.6962457 3.5495114 -2.9706442 -5.7704916 -2.3749604 -3.6419594 -1.6029665 1.9423473 0.7480783 3.40243 -1.134971 -3.351873 -1.3618838 -1.4012917 1.9284977 3.5345302 3.178324 2.1431823 0.041779358 4.210492 -0.4924238 2.8415744 -3.1097968 0.8616402 2.9110627 -0.6250547 -1.3810663 -0.87106395 1.2199012 -0.9347049 -1.8568043 4.336062 3.9463787 -0.8457478 4.117067 0.6667462 3.1073387 1.0437118 -1.4315174 -0.21944584 -0.6105617 -0.5297152 2.455336 -4.9204636 -0.9499432 3.4427016 -1.4132379 -0.17194062 0.012488626 3.7621238 -0.24671751 -1.925504 1.7309202 3.491024 -3.792355 0.4083539 -0.36931086 -2.7246633 -2.4980059 2.8565803 1.2697723 2.996976 -1.3722543 -2.567846 1.2229788 1.0260028 1.2435846 -2.102784 2.0557778 0.75437176 3.417405 -1.6046392 -0.12998042 1.0764321 1.7498193 1.1371142 -0.5192594 -0.63381165 0.827796 0.10353424 -2.721226 -1.8560033 1.2045065 -1.2683828 -5.1475763 -1.4666466 3.0034952 -0.095061384 0.51427674 -0.79425615 -0.09723578 0.41414633 -1.2753788 0.25290492 -1.7316369 -0.8304758 3.3840117 -2.223721 1.6013272 1.0499022 2.9434903 2.86591 3.219886 -0.52663594 -3.671035 -2.1815176 2.1090975 -4.6656523 4.639484 2.964081 -3.059944 2.286401 3.68671 2.6511738 -3.6856666 1.699429 6.728659 2.5473082 0.83432 0.20636481 5.679062 4.2060976 -1.7591586 0.3625492 -0.2814008 1.822973 5.608908 -4.9797683 -2.2127075 2.230718 -3.6557481 2.026698 3.5811055 -2.4492078 -6.746953 0.97312856 -0.9343605 1.627222 5.898598 2.8274317 4.4120946 -1.7314487 -5.34856 1.4489553 -1.378165 -1.6365571 1.6271937 -2.010058 6.398809 2.0464942 -4.6307425 -0.10721228 1.4250754 2.323469 2.8575032 0.6824338 0.6043891 -0.5582223 3.227274 2.7816153 -0.9922197 0.16065642 1.5142549 -0.80365705 -4.5270805 -1.1001879 2.6398797 -1.8662875 -3.9607317 0.45719326 0.27607536 1.2296647 4.1779037 2.4605045 0.2765512 0.78805614 -0.99866796 1.5122056 2.7037945 0.62096184 1.3602228 0.632554 -1.9869564 -3.4507637 1.6730092 4.180146 -0.39238736 -0.3623256 1.8512325 -1.3296611 2.8567133 2.691724 0.9956713 2.468802 -0.06157195 -2.2408066 0.3563208 -0.03989333 -3.50951 -0.21508439 2.8938985 -4.28448 -0.6777018 -1.4377506 -2.2339647 3.3763175 -3.45049 -2.573734 -1.55028 1.5575907 0.03761051 -1.1191138 2.0602021 2.1759298 0.9971255 -2.1685305 -0.6876145 0.28994828 4.2601404 -0.21278518 -2.201465 -1.7140622 -2.429711 -1.097837 -2.482194 0.89983284 1.5603408 -2.462551 -0.11133784 -0.7519742 -2.5895388 -3.0383682 2.715411 1.569812 -2.37326 2.1754606 1.7053322 0.9993554 3.4761925 -3.7113168 -1.0828975 0.15547228 -2.3104196 -1.9950372 -1.6785463 -0.3818349 -2.1871936 -0.8884413 2.050016 -1.6764636 0.25674492 0.2941093 -0.124745786 1.3388937 0.44115898 2.3780947 2.6190362 1.1459502 -0.07912822 -0.114468046 0.073118806 0.21813273 -2.556946 -0.40172315 0.9605957 0.03604804 2.87797 -3.1944063 -1.0706444 -0.73950756 2.3284101 1.6297112 0.5870154 -1.1959257 4.892752 -0.5358505 -0.35643822 -4.956371 2.6945746 -1.7333356 2.1166 3.056523	3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a conjugate acid of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate. It is an enantiomer of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.
56927708	-0.3636995 11.273029 1.8409965 0.14078656 2.4742239 -21.122156 1.4219729 6.4576387 11.801301 4.4800963 5.966783 -7.4595103 -7.581658 10.664478 3.3664398 -4.1927605 3.851619 -3.713878 -23.80746 11.810498 -12.064965 -15.876241 -13.436259 -5.064582 -9.649449 1.8459399 -0.1287265 8.4859 -1.7400628 -9.937619 0.18726063 -2.8571296 3.0829818 9.229416 17.566992 2.6210587 0.04412052 9.5159025 -0.523178 -1.6068438 -9.089563 5.2715645 -1.7440401 -4.0488014 -7.8112884 0.21341908 3.6204405 3.3668537 -0.92230356 11.078669 15.041748 -4.417978 9.835853 4.33201 14.535454 -4.431897 -4.4276333 1.1853546 -8.886711 -2.8270602 4.559489 -4.7931366 3.7334023 5.8696065 -6.2033167 2.3999145 4.934033 4.501138 4.265146 -5.904684 2.5079894 5.5898743 -14.686751 4.3357096 -1.6147757 -3.8274608 -19.066725 9.936088 2.4977698 5.3403654 -9.055549 -10.563857 -2.6343052 3.0193157 1.1717541 -3.68139 12.265974 5.0970707 9.254197 -4.7357497 -2.7829285 -0.20463602 2.5662575 3.5429816 -8.12094 -0.24736509 11.061361 -0.40131912 3.1477497 -3.4865215 7.997375 2.209475 -14.736253 -1.6142687 7.1054873 -0.41839713 1.3429124 -3.910214 2.4070852 11.281986 -11.544021 -1.4882402 -1.7772081 -0.26635975 17.401133 -4.830829 -0.8482437 0.15432838 12.372234 7.4779043 12.551537 0.07327234 -17.763887 -3.2749615 9.777497 -19.529305 21.726074 11.262239 -5.7131476 12.845281 4.545291 4.834092 -16.500515 16.260315 23.32149 3.266219 10.200903 -1.3437718 17.531067 15.868093 -1.0909932 -3.8567595 2.1762877 7.808518 23.525784 -7.4269843 -2.8704865 20.978434 -13.815416 0.6290219 11.059643 4.7886972 -18.859632 -0.19362164 0.35425717 4.400464 17.893635 11.163263 16.510124 -7.28121 -13.859327 2.277953 -15.916953 -2.9862835 6.6413393 -8.909572 25.962862 8.304682 -15.699458 -1.2489884 8.998341 11.209323 9.218298 -4.6114326 -2.0062435 -4.0565176 16.371254 10.154803 4.186865 0.45399618 -6.870938 2.3548 -9.102966 -1.9584926 2.9722118 -5.7949166 -0.30879104 -4.857902 3.53609 -3.2151034 10.013315 7.729078 3.9910414 2.8299289 -4.588804 5.6961484 3.8313468 -2.8580816 -3.092811 1.4376882 -5.9244227 -6.887401 6.9416018 14.643972 7.355478 4.5595474 0.90322113 -2.0858066 5.108281 9.593497 2.8231876 -2.0113337 -5.494652 1.3636153 -4.632276 6.9559402 -0.5395094 3.6868167 6.366584 -4.181128 -3.6850312 -6.693733 -4.224822 5.280714 -6.4556155 -10.610622 -8.316516 -1.5649092 1.454142 0.18996252 -1.0932387 6.266183 1.1843174 1.6342498 -2.8771572 -1.9213686 11.086712 -2.3869307 -8.825324 -5.318081 2.2616105 -4.063224 -4.7219434 -5.381321 9.012728 -0.68529886 3.0076962 -4.527589 -2.5080748 -2.6889791 7.6711936 5.1508107 -0.22649294 5.2942667 3.2687225 10.220588 0.060485788 -16.097593 -4.565934 2.5152488 -4.3183494 -3.1598723 -1.0061247 -1.882872 2.2586768 -4.196737 3.7650223 4.28652 7.8891635 -2.0025458 1.7463363 1.6966624 5.3955245 -2.2183075 15.952735 10.25264 1.4583483 -9.447913 3.5007067 6.2956657 1.3673543 -7.203726 -4.1148534 1.814905 9.214983 -10.73806 -4.5204763 -6.816123 9.831583 1.3748225 5.640932 -5.810997 16.610758 -6.8932214 3.2892575 -13.108907 -6.540042 -1.2029529 5.779044 6.42406	UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose(1-) is a nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose arising from deprotonation of the phosphate OH groups and protonation of the 4-amino group; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose.
135856445	3.1276464 14.804189 -2.4991572 -3.5506303 -3.0731208 -9.305905 -8.641668 6.591347 1.6939542 2.19489 10.813335 -12.738997 -1.3459809 14.83344 1.9751685 -2.5399947 2.366112 1.2974588 -16.574718 5.6643033 -9.142907 -7.7767897 -4.0696583 -6.5495205 -6.2982593 2.2563593 0.08335832 7.566138 -4.85475 -10.157916 -0.42692992 -3.5520046 2.2770083 9.370681 6.323455 8.6174965 0.55232656 6.158242 -5.3607187 0.03291893 -2.3188546 0.3989218 -0.6806892 -9.432232 -3.1723845 3.3369658 6.794104 0.259248 0.15219048 2.4053304 10.324568 -3.3523593 4.4111147 6.4063473 2.723119 -3.7036371 1.0516453 -4.5463614 -7.037084 -2.7112157 -0.5985426 -3.4502513 2.4643362 4.1785793 -2.1707277 -0.92051435 2.4925072 5.388549 -1.7384549 0.028877005 3.865596 3.87735 -6.121957 -3.3718588 -4.17997 -1.6894863 -7.2663975 7.217873 10.615919 8.971138 0.45016313 -8.531429 2.9741776 3.9005508 -1.5394766 -2.9398975 6.4813952 5.0486827 10.000387 -5.0364175 -4.3834167 -3.3096097 1.1274511 -1.124375 -1.3676606 9.4332905 3.7835853 0.6798836 -2.8167994 3.115507 1.4433911 -5.150725 -9.649912 -3.1655884 3.1068683 -4.754097 1.0485257 -0.77140903 1.1055588 5.0921984 -4.979896 -5.600827 -5.5198183 -3.3333812 12.262036 -2.0178223 -0.10987141 -1.3818309 4.4998174 8.107193 8.653361 -0.1453605 -15.804172 -2.4913445 7.419047 -8.65421 12.746217 7.7610426 0.24257231 7.420701 6.5452595 0.48848137 -12.141019 3.2707486 14.891527 1.9230049 4.9053564 -1.2845671 11.739641 9.454435 -2.8830614 -4.5308924 -2.8931513 6.387159 13.374859 -7.8008847 -2.4345803 10.62808 -5.603164 1.3466173 6.9868784 1.3472056 -20.483925 -1.3335228 -0.35989404 -0.36307132 9.8172245 7.006268 3.7775092 -6.978106 -2.6304169 0.9289468 -11.939019 -4.6512876 7.01861 -6.4234896 11.824211 3.83298 -4.8965864 0.86315715 0.53457344 3.536654 8.284842 -6.728255 0.25350598 -2.309802 10.29 8.223767 2.6403878 0.34310573 0.13216443 -1.0763942 -5.8457766 -2.4730673 4.362397 -5.1886044 -2.9877784 6.0105944 3.182065 1.0177715 8.049675 6.775644 -1.3584731 -2.41949 -5.599273 0.3069561 1.4005371 -3.910846 -4.453108 -2.5405343 -0.6152734 -5.209527 4.3162766 5.3781047 3.8087997 4.1581345 -0.5807017 -4.661045 8.111174 4.248628 2.9488754 6.0466976 2.234681 5.847117 2.5499508 1.2903626 0.6000064 6.285222 2.2505758 -2.9041862 0.46894035 -11.763828 -5.6492233 -1.5704111 -11.292832 -5.335745 5.074863 -6.2771387 -0.38413152 -4.400897 1.0282695 11.192707 0.8509518 -2.2375278 0.83138025 -4.9127107 3.5366716 0.83060306 1.586933 -2.1786723 4.9532695 -9.016631 -4.7019696 -2.617233 6.1304593 -1.1860763 2.7962592 3.1236215 -0.71527815 4.0861745 7.3811736 6.1421757 5.469923 3.0485394 -3.4212465 -0.43245733 2.6691997 -6.340221 -0.8866743 -5.337818 4.410543 -4.278472 -5.443785 3.2894332 -5.935821 1.9867266 -0.06082333 -1.3022321 2.7008374 -0.36978078 4.528199 0.67324007 -1.2752303 3.244501 13.055701 2.2848768 5.0799146 -2.425889 0.536498 -0.51561433 -3.0264454 -6.044585 -5.1807227 5.246948 10.581609 -5.280555 -1.5647452 0.9939041 7.0329456 0.29028654 2.4778774 0.50953126 12.203488 -10.947478 1.6610198 -7.2864532 -3.5601223 3.0676594 2.5285459 4.4592	FMNH2(3-) is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as position N1 of FMNH2. It is a conjugate base of a FMNH2(2-) and a FMNH2.
5480899	-3.9692314 6.32306 1.348012 -2.673571 0.7808809 -15.910091 -6.300176 2.7188272 4.3407373 2.3612125 7.214467 -11.202721 -4.198905 15.682507 8.781072 -2.3936403 6.2045035 -3.3598952 -21.366285 10.034305 -6.690863 -9.6485615 -3.752222 -8.32108 -2.424535 0.39666498 -1.8271916 9.269538 -2.734093 -4.9660463 0.7719401 -0.70595473 6.27004 7.1634665 7.234497 4.255772 -1.5872387 6.071402 2.9700105 -1.8002515 -6.1649065 3.6124566 -2.3652656 -6.346231 1.7080486 -2.8958838 8.320632 -1.798688 1.5615311 14.496068 9.646135 -1.9087037 6.5612273 3.666442 4.641796 1.3453052 -6.9677296 -1.7761761 -5.521031 -1.5043052 -1.6749294 -5.097914 -3.2509384 2.9108033 -2.0718522 -0.63250333 1.7886517 3.0762749 -1.624944 0.86511457 3.332357 1.2060362 -3.7794209 3.8353393 -2.4861863 -5.8699045 -13.739027 15.106422 5.977463 7.895822 -1.5312718 -7.927858 -0.82892376 0.5822138 2.7233574 -1.4981202 3.3557782 -1.3866127 12.340924 -6.0709414 -2.1059136 -8.016918 -0.55321544 0.3135988 2.868015 -2.291045 4.8137884 1.9723746 -4.163801 -0.82895553 1.3048251 -6.5468054 -11.707323 -1.7808013 8.761431 4.270496 0.40215838 -4.8623548 3.1743488 2.0393622 -7.160634 0.18792354 -0.9174451 -2.2224984 13.64475 -7.5120645 -0.5842835 0.73639065 7.319149 8.934182 8.11355 1.1808293 -9.48656 -4.2563233 9.984783 -14.514711 10.772068 8.710848 -9.759522 4.2453995 2.7111053 3.360067 -11.066297 6.6498013 18.242533 7.9773088 0.13813463 -5.2383475 7.769521 12.677201 -6.652521 -2.0980978 0.38878688 6.4221997 20.05674 -8.285428 -4.1393642 6.5480423 -10.575165 1.8706988 13.80965 -2.4931865 -17.054684 3.569213 -4.642854 5.058117 12.019521 4.451462 8.224056 -10.126871 -9.205386 0.9828708 -5.299412 -3.624728 13.277585 -4.2485976 21.717678 7.746551 -6.4817977 -3.5860012 3.92345 6.267759 9.139259 -3.9827576 1.3650335 -1.2424154 9.493788 4.7629886 -5.3788466 2.573183 0.2977578 -0.4211009 -12.337303 -3.1831994 3.9828837 -3.4356282 -4.9347773 0.020478152 0.21108454 0.08282395 8.411626 -0.4263276 1.1491919 2.9160554 -6.758165 1.3117366 3.5713763 -0.92356503 -1.3524188 -1.1265752 1.9778099 -8.691542 3.4291077 7.658222 1.4609162 0.09785835 -3.5633743 -1.4991138 4.7147527 5.690408 -2.147348 5.297689 -2.5069566 -0.5776284 2.113816 5.6675634 -2.3339121 6.136171 0.93246907 -7.011439 1.4048374 -10.596135 -6.4546824 0.09525639 -7.109561 -4.8240833 4.8478084 -2.6762893 4.6603594 -4.1074543 3.5641618 11.122419 4.248105 -2.5318232 -5.8403697 -0.8707793 2.9534106 0.936911 -5.592213 -4.0213656 -1.0668926 -7.9177876 -5.7258162 -0.8999288 4.2941 -1.3038802 5.384896 -3.4184854 -4.7380633 0.81480396 1.7564763 7.1542897 2.6677334 1.8044428 -0.9619186 3.7342064 3.0392663 -11.014755 -1.6626729 -6.187197 -4.0705495 -6.801423 -4.0802526 5.329114 -7.49109 -2.2525454 0.54160357 1.9412491 3.8599675 4.9654903 4.516047 -3.1815794 -0.107316926 10.537695 16.898273 3.9212189 4.3793926 2.4042516 5.0341883 1.2272204 -7.9721975 -9.579002 -5.282719 7.089276 9.144217 -7.133391 1.203676 -2.5636144 12.396064 3.1657982 1.5123162 -0.7457574 14.839025 -3.0896995 5.2560453 -8.843013 0.6074726 -3.2175877 4.589289 6.70343	Acacetin-7-O-beta-D-galactopyranoside is a glycosyloxyflavone that is the 7-O-beta-D-galactopyranosyl derivative of acacetin. It is isolated from the flowering heads of Chrysanthemum morifolium and has been found to possess potent anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a glycosyloxyflavone, a monohydroxyflavone, a monomethoxyflavone and a beta-D-galactoside. It derives from a 5,7-dihydroxy-4'-methoxyflavone.
7017194	-1.3205914 2.8995233 2.6859758 -6.501337 -0.34729207 -8.3845215 -2.7801785 4.2969823 -2.2309704 1.369527 4.4302783 -5.371438 1.9122341 -0.95209587 -1.1795247 -3.6754863 -4.0188293 1.7452962 -5.3940983 2.5575647 -8.950034 -5.3479905 -5.207638 -6.371042 -1.7221162 3.9511826 2.461332 2.6400824 -3.161571 -5.9994287 -1.4581679 -6.4681787 1.4942122 3.0589225 2.4650528 2.1123657 1.0963005 3.691817 1.8109589 7.7637105 -3.2500854 -4.9121575 -0.45232022 -0.13662316 -6.01146 1.0475644 1.4650934 1.4255514 -3.6754198 3.7023783 7.0164995 0.7446816 3.741088 4.0697255 4.0340896 -1.8270913 2.956009 -1.600665 -3.5870898 -0.30220252 -1.0646471 -2.125477 3.3011224 2.148774 -3.6227021 3.2856705 1.9592077 -0.20274423 2.172061 -0.6787971 0.50666034 5.179154 -4.8649626 -2.205966 -5.349967 0.83271354 -4.9913464 -1.8597035 0.087600484 5.9026756 -3.172006 -3.7890568 -0.29432106 2.8051114 2.0616279 -1.9945687 3.471804 5.096334 1.1013536 2.3764706 -2.0933294 1.36647 -1.9233927 1.3472703 -3.381872 1.7056972 0.5426364 0.42481345 -5.3818045 -0.9410962 0.8942658 1.5333166 -4.516369 -4.705216 -0.6592885 -3.1976094 0.71860605 -3.0937614 -0.5014906 4.2127485 -2.7606027 -5.1495 -3.4425936 1.2657322 4.266996 -1.9137591 4.300287 1.7873336 5.305539 3.8320735 5.048085 -2.0513437 -5.818224 -1.2998339 3.4351525 -5.4314466 7.9293895 8.680583 2.3957484 0.932815 8.194604 0.42917064 -5.9877496 3.495498 5.8236933 1.4954449 0.29061797 -4.3578167 10.51992 1.249337 -0.05020739 -1.1818135 3.620212 8.4083805 7.9424047 -8.12708 1.8561157 3.2801843 -4.9450016 1.477701 2.1217551 2.3464394 -8.852179 -2.1567922 0.39512485 -1.020015 7.199182 1.7563407 4.6696587 -2.4267755 -6.3649144 3.5998352 -2.9296474 -6.697401 2.5668056 -10.225462 6.5859485 2.1245465 -4.8045306 2.2643373 -2.1934102 2.6193635 2.287885 -1.4857224 1.6849961 -3.9632082 6.9749126 4.583766 -3.5193315 -9.438929 7.532938 -0.55519533 -3.7979167 1.6134089 5.7313757 -1.4869797 -5.1947546 3.1492136 1.6668499 4.529782 10.810202 8.402684 -0.13663682 -3.3215995 -6.569451 0.7053844 0.44458044 1.4834685 0.6814248 -3.1765182 -3.3191972 -4.1825247 3.1453238 3.6646054 -1.9992876 0.3036839 4.0359287 2.5455925 5.1938686 5.954081 0.18001704 1.5582781 1.026753 1.1300664 4.1958485 1.9738107 -6.444216 0.29609275 1.6315442 0.6056418 1.736447 -0.15222178 -5.1448555 0.6857608 -8.891869 -0.89667463 0.4164022 -1.4990615 -4.052806 1.5620935 -2.7789996 4.244964 -4.3942704 -3.6056612 4.324432 0.7502098 4.2924247 -0.16650599 1.3505985 3.0407012 4.8890934 -1.2339485 -3.6355908 -2.3205292 3.678702 -4.250855 0.42991406 2.5006027 -4.4481163 2.9400527 6.2197375 3.8559232 0.07563035 3.7368422 -4.3157587 1.0103785 6.6703787 -7.610633 2.3149269 -2.371107 1.184483 -3.892842 0.008851409 0.76915556 -0.5152528 1.4327804 1.4689466 1.7505164 6.966979 -1.7096146 -2.1458106 1.8765843 4.4214134 7.474854 8.320504 -3.3594787 3.453934 0.68549776 -4.834573 -2.904979 -2.806977 -1.6794897 -4.5448213 1.2864875 7.067058 -2.128944 0.40482107 -0.10433966 3.3280795 -2.2658024 11.335092 2.0526605 3.546431 -4.2039795 -1.3662376 -3.9834964 -0.33209878 0.067031175 5.777726 1.6708012	Gamma-Glu-His(1-) is a peptide anion that is the conjugate base of gamma-Glu-His, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a member of gamma-Glu-His.
24883440	6.432397 7.758186 -1.9532247 -3.6350832 -1.4710984 -5.0789237 -1.4624088 5.2473974 2.7002852 8.60958 9.664786 -5.840841 0.45756057 11.269234 4.2370615 -2.819435 10.565627 -0.83689296 -12.818787 5.4324365 -5.1798377 -11.960748 -9.817917 -1.6460657 -9.205669 1.4358039 -0.8131117 14.840777 -3.2861161 -6.823855 -0.09417256 3.2673366 0.07411115 5.217684 12.17546 2.2711449 1.4680994 7.0800815 -4.302967 -2.421037 -4.391708 3.4840603 6.858678 -7.310153 -6.827485 -0.16353633 4.135059 -1.9643934 -1.0352974 3.2216473 9.343719 -6.186953 6.624927 3.5483444 6.7245555 3.1539304 -1.9537933 2.669201 -4.5853815 -3.8584743 7.2668405 -7.3182945 1.8131139 14.108299 -4.0387936 -0.2859071 1.1227014 0.88159615 6.209396 -1.0644816 -2.1110044 3.916488 -12.775189 1.8520697 3.124515 -1.5827987 -5.0375433 8.537467 3.8889127 2.693762 -3.7912564 -1.8628502 -0.7108817 4.644228 -0.22841568 -3.11063 7.369006 -3.539022 12.115888 -4.9402227 0.023561224 0.41081724 2.2658105 1.3365457 -3.085253 4.299527 5.6784315 0.7270737 1.3530506 -1.2931408 5.456481 -4.915966 -8.720974 -1.6587969 0.5592298 2.7483673 -2.8274572 -7.8285313 1.006708 10.327837 -9.16954 2.324264 -2.5997627 -0.63178015 6.3373613 -4.1052575 -1.4696561 -2.4470081 5.481893 8.502228 6.6610394 3.3085728 -6.4512815 1.2401115 6.865557 -14.086105 12.352331 5.6146393 -2.2180023 11.461872 4.841497 1.7158544 -12.045946 5.6290994 12.937766 1.9323844 6.9032583 3.777659 14.623537 10.0951185 -4.7322803 0.20650414 -2.5555942 5.612189 5.901673 -14.213838 -4.6526628 9.890049 -10.872281 2.6744566 -0.53769505 -0.71956027 -13.683261 3.137421 2.5874026 0.51004213 8.760398 11.563509 11.868465 -6.907402 -7.326165 2.8942888 -10.029332 -4.5619593 -4.0577273 -2.1027963 10.492656 4.2204676 -7.5040493 -2.3029144 5.1983156 9.47267 1.5355549 0.35126656 -5.2426763 -5.0807376 6.3550844 6.865067 0.08744812 0.42172998 -3.1407526 3.1420045 -7.0565057 -1.4066178 7.3699427 0.61252123 -3.1097765 1.2025285 0.4456803 0.23946527 6.5434427 9.933517 5.084508 -5.878234 1.7790835 1.7634852 6.937362 -2.858708 -2.0402465 2.8156605 -2.3297405 -2.0807612 8.508451 9.798214 2.6780002 4.0663943 2.6814585 -0.7097408 4.242365 8.153091 -0.20726517 1.0080101 -3.3196716 -5.948419 1.5711883 0.7868293 0.15418565 1.0785244 6.798523 0.9720737 0.6990283 -1.8556311 -4.9401875 2.8128128 -3.5657282 -6.4259233 -3.7361913 2.404255 1.0324543 2.30779 -0.4605859 3.1341915 0.81697685 -5.3343525 0.7835141 1.1495464 6.1907673 -3.3826544 -2.9748652 -8.947678 -2.0375726 2.5662076 -2.8205392 -1.5639405 -0.789173 -1.6103823 -1.8246157 2.344851 -1.3759089 -2.9213421 2.01962 1.7624408 0.09456037 0.8025998 0.8485021 5.8080163 4.1336994 -7.458286 -0.06023644 -0.4896829 -6.545115 -2.164007 -5.496744 -1.6784103 -0.20242992 -2.4078214 3.715956 -1.8428855 3.2763433 -4.121055 -1.4883057 1.0117021 2.2053404 0.6674773 7.0158257 2.1387737 -3.3197937 -4.000049 -0.546716 -2.108942 -5.808512 -2.4926293 -5.5066376 0.18565571 2.1371853 -8.107737 -5.2658854 -1.3933632 8.498651 2.607245 4.6235857 -2.781626 9.9249735 1.2105019 -2.647832 -10.793473 -1.4205703 2.194985 3.3013363 7.091154	Terpentedienyl diphosphate is the O-diphospho derivative of terpentedienol. It is a diterpenyl phosphate and a member of octahydronaphthalenes. It is a conjugate acid of a terpentedienyl diphosphate(3-). It derives from a hydride of a terpentetriene.
5280539	-2.6957169 4.004318 -0.38159108 -3.2184243 -3.2362158 -9.083363 -3.609211 0.095307685 -1.5928282 1.5991987 10.382529 -8.497232 3.2132142 6.7483974 4.7248473 -0.7750865 3.4411104 0.1092882 -11.999509 7.409066 -2.5197134 -5.0135174 2.016384 -7.1946063 -3.5158234 -0.84801984 1.4272034 9.289168 -2.7882695 -4.5562844 0.85346127 -2.7720437 2.9147081 6.0987544 3.5152493 5.081748 0.63203865 4.022076 2.7087898 2.2167737 -2.2060204 3.4647303 -2.0888236 -6.2736645 -0.107138395 -3.3219142 3.9518158 -3.3638155 0.35913685 4.526745 6.8842163 -0.28037912 0.5429708 3.7055774 2.48388 1.9128761 -3.340694 0.24752757 -1.1264641 -2.6252503 -3.3675005 -2.4765718 -1.6470815 6.1144495 -2.607428 0.317095 3.4378393 0.5654635 2.9501495 1.0722739 4.1521044 1.872226 -3.9732084 1.3840401 -3.8328307 -3.258718 -9.0205 7.97041 5.1038876 8.2258 -3.0681005 -4.957727 -1.7288805 2.5125837 2.7163763 -3.6063318 -6.6820683 -1.6167362 8.725058 -1.9134722 -1.9423938 -3.7095077 2.0644054 2.804256 1.4508469 1.2901956 3.6261265 -2.1967459 -4.1723537 -0.76986194 3.014694 -5.047616 -6.023713 -3.6153464 -0.16322608 1.9377737 -1.5809712 -5.7674875 0.8562955 1.6318148 -1.9776018 -2.8333912 -5.4757676 -1.653767 4.2186246 -0.91993344 0.09262666 3.4431288 1.6949837 4.482888 3.8738816 -0.6536639 -1.7977095 -2.3793237 5.118666 -7.784782 8.235145 6.605066 -5.5099287 1.758657 2.6312509 0.42454123 -9.32087 2.6122255 8.410785 3.6745348 -0.6595455 -2.1523256 8.208138 5.546 -2.742006 0.20581949 -2.3529456 2.5465066 9.623848 -10.4496565 -3.965018 2.6358056 -2.4877224 1.8993548 3.7976418 -2.1535685 -10.446445 3.2288344 0.28190312 4.1189933 6.086136 1.5856429 4.972654 -5.6289153 -7.3691 1.3352015 -0.08003855 -2.708748 6.0503955 -5.147593 10.400792 7.569679 -4.5815344 -1.6945919 1.1411042 4.711211 3.882142 0.7691888 1.2402765 -0.8566767 7.3520145 4.55717 -5.440497 -2.1513762 3.9677386 -3.1426277 -8.8263 -1.2407103 3.9922686 -0.66978014 -6.855138 1.8242421 0.91940486 1.8567041 4.289291 2.3044665 5.0690746 -1.7723167 -1.4854246 1.3034556 6.3468947 -2.007297 1.7070998 -0.921705 -0.84498453 -1.1931415 3.0407143 4.2293267 -0.7110345 -1.8216478 0.9654587 -1.4508383 4.852516 3.0348332 -1.3751367 2.8849154 1.5361018 -2.4515862 5.6737633 0.27096504 -2.8750503 1.1495624 3.7728968 -0.4876883 2.4554608 -0.541898 -7.216139 2.9722803 -6.933838 0.24972159 1.205507 1.8896706 -1.6514229 -0.41026545 4.033762 8.986191 -2.3172526 -3.103465 -1.3226721 0.3019165 -0.53381455 -0.65092504 -3.9955091 -2.258763 -0.43606275 -1.5457251 -1.5821581 -0.5375372 0.95978767 -2.1740441 0.048804328 -1.0131633 -3.7595282 0.80317557 2.4297612 4.186688 1.9888085 1.7124488 -2.8767033 -1.0303719 2.5904357 -3.936853 0.82316434 -2.690027 -0.6920371 -6.650231 -3.7993796 0.67213315 -3.8730438 1.3710451 2.1732252 0.8611552 1.402416 -0.40445292 0.61662763 -3.2637744 2.0874145 7.6731176 6.065686 -0.52937186 1.3099384 2.6643531 1.7202144 -1.4833562 -8.862689 -1.6228694 -3.9313056 4.6198416 5.873055 -2.3931806 4.321216 -1.0223457 3.7615716 0.74837255 3.7813773 -1.2642685 5.9997993 -3.9196258 1.0911357 -4.8770003 -0.39859688 -2.1834586 4.24872 5.1306553	Sinapoyltartronic acid is the ester obtained from formal condensation of sinapic acid and hydroxymalonic acid. It is a dicarboxylic acid and a carboxylic ester. It derives from a trans-sinapic acid. It is a conjugate acid of a sinapoyltartronate(2-).
12114129	9.618977 4.8890605 0.5941019 -3.3751328 -6.9194245 -2.3688574 -4.282025 -3.399679 5.408202 9.463827 14.090641 -9.833451 -5.206601 15.423335 4.178456 0.29571015 20.930574 -3.4974415 -11.034605 5.6849947 -2.1758695 -16.74718 -10.957744 3.9581938 -11.952506 4.2010493 -2.071632 17.934221 0.983949 -9.590918 5.320011 3.571683 -2.9107237 8.177633 15.775721 -2.73665 -2.190117 7.388274 -5.82333 -2.0493855 -10.136212 6.6549993 20.412992 -5.9435945 -2.8822613 -0.85703117 0.2683159 -0.5529661 -4.3322525 4.582681 7.9710865 -9.550031 5.442239 0.2707894 2.6537976 16.078075 -1.6816336 14.333264 -2.537127 -0.935331 12.442621 -11.173475 -4.185125 21.468632 -6.572495 -6.518179 4.122321 5.6837015 2.3041384 -7.093952 -11.083338 -0.9760685 -11.461017 -2.3246493 7.713986 -4.3114324 1.475919 15.126402 4.9324493 6.4736524 -4.668342 -1.4690752 -1.810189 12.6075735 3.0283773 -7.6278157 5.383494 -8.306961 14.512887 -3.5918603 8.066428 -2.7046654 -8.173586 2.5272717 -1.7561914 8.036024 -0.061662998 6.6330786 -9.050493 -4.586435 3.8232267 -14.838715 -7.5961194 3.3562357 9.199886 9.95285 -8.989356 -13.613381 -6.106841 14.047133 -11.077177 9.917475 7.4316206 -1.9205109 12.212906 -8.52431 -0.67156917 -3.4063818 8.903958 12.314701 3.3553603 6.8910236 -5.094617 -2.2586899 14.039087 -16.203453 12.044188 3.839864 -4.7752023 11.283834 -1.7502946 2.4847262 -14.013916 3.9460113 13.380274 6.813627 5.374496 3.4134836 13.965563 9.854391 -8.02586 0.39594498 3.5872216 5.0568547 0.5168759 -8.665378 -11.671947 7.3999352 -5.0003495 -2.2411368 -9.43208 -0.83719945 -7.194965 4.7080946 8.988302 -1.2792225 5.105472 6.3144674 11.426715 -6.0762444 -5.5415254 1.955472 -7.4694414 -3.1953852 -17.983189 2.2350304 15.647143 3.256631 -9.354896 -6.8111925 3.2562509 9.49524 -0.15832245 0.5088946 -5.8391833 -4.471209 -3.7557473 8.581821 -3.1850522 3.2601705 -9.356085 6.2292194 -10.712383 1.0665251 7.1228538 1.4099758 -7.752611 2.0900545 3.593758 1.415319 11.0748 5.0151362 4.948496 -9.878874 9.360421 0.8810099 9.8497305 -3.0501728 3.2525117 4.784946 5.464104 8.004339 5.506918 11.733594 6.0278068 5.194478 9.83738 0.08344805 3.9552927 8.308592 1.4599493 -2.1990714 -10.691762 -11.209297 4.171536 2.759334 1.125209 -3.5775933 1.9732704 5.6477623 8.48576 -8.761309 -6.94116 -1.9403163 1.8232763 -13.553576 -5.033581 3.0886543 3.3245337 11.418624 -2.34331 1.4042299 5.115766 -4.279655 2.141525 4.8983135 4.4065733 0.285878 -6.121532 -15.639778 -6.8464622 1.1177881 -9.491837 4.1125917 -10.010009 -3.8822076 -2.2578897 9.157516 -6.796547 -8.28651 1.2596903 0.9893763 -3.764493 2.8570693 1.3110317 14.268506 6.065818 -5.350955 3.2466943 -0.45136592 -13.820255 3.1380486 -7.660786 0.74990636 -4.3372383 -8.749529 3.473071 -0.9980148 8.334166 -5.4126325 1.5534221 -2.4595208 -5.5287743 13.639218 11.127935 0.09114954 -4.1278086 4.000336 -5.3440657 -7.1997204 -14.276512 -5.897417 -0.5510889 1.6284187 -2.4384854 -7.599336 -17.848444 -0.42406976 13.517206 6.179921 8.275258 -4.7119527 20.155071 7.0973954 -7.2436285 -18.628717 1.4265985 -5.0940356 3.8446631 9.399863	(3beta,16alpha)-13,28-epoxyoleanane-3,16-diol is a hexacyclic triterpenoid that consists of oleanane substituted by hydroxy groups at 3beta and 16alpha-position and an oxolane bridge at positions 13 and 28. It is a bridged compound, a diol, a cyclic ether and a hexacyclic triterpenoid. It derives from a hydride of an oleanane.
53239799	4.40758 8.275667 -4.7237825 -3.5433183 -0.58574784 -3.363477 -14.986034 2.4359164 -3.0181296 2.1282005 9.604403 -10.838563 -2.4190848 17.988405 1.520266 -2.2416189 14.033742 4.407785 -11.524249 7.6735144 -5.055837 -1.1775296 -6.909541 -8.869236 -2.509898 -1.5979034 -1.498367 16.34192 -5.255205 -6.3445816 1.9826784 -0.37951052 2.2547703 8.568861 6.138798 1.4820198 2.8133862 7.05588 -2.5590546 -6.751919 -4.107722 -0.40100554 6.6542187 -6.782518 -0.4486727 -3.1684656 9.680223 -7.784243 2.0198693 1.1575546 8.004421 -3.2651095 4.3487005 3.2413127 -7.7189264 2.21337 -4.179905 -2.2015803 -7.2782784 -2.7876945 2.3308387 -1.6321611 -4.741728 9.798487 -1.4810325 0.37544522 -0.8266262 4.0312676 -1.3284894 3.7043405 -1.4356809 -0.54911333 -2.2018964 -4.075569 -1.4696414 -3.1497326 -1.5641357 16.193562 14.9517 13.868048 -0.74421185 -6.46516 -0.21084881 10.13628 0.27762824 -6.703692 2.4474726 -4.838309 16.69481 -7.4009266 -2.4091096 -7.020746 -5.4199653 -1.3300635 -2.4613504 7.9545403 -4.3376994 0.35258457 -8.450783 4.0960617 -1.2791697 -11.729508 -10.338474 -1.3197336 6.0864997 5.1299353 1.3683583 -7.172512 -2.9954202 7.754505 -4.4979124 -1.8905191 -1.2957784 -3.2533782 15.66963 -8.030804 0.6050801 0.95188296 6.168342 12.126457 4.508465 -2.9709146 -7.8538074 1.3441894 12.751759 -12.144246 13.398665 6.472156 1.1332228 7.9026203 5.4881763 -3.33092 -16.884165 6.327294 15.187526 5.6388817 2.1182706 -2.4782162 4.3649445 12.295863 -5.7059326 -1.059017 3.8155358 4.8419185 7.743235 -4.16985 -10.214245 8.422871 -9.762593 1.8661484 6.027194 -3.6710446 -12.868089 1.1790577 -1.5714381 -1.7069511 4.077348 3.3589144 3.1866784 -7.246908 -3.0666769 -1.0107169 -11.292591 -5.039673 0.8552497 -8.349014 14.561584 6.5732627 -3.182585 -6.2505083 -5.103295 -0.08482102 9.032536 -6.198986 2.2846165 -3.1649141 1.1170421 2.9393263 -6.9243097 4.1500025 7.0364337 1.6074603 -4.682797 -3.3243473 7.7283673 -3.1387522 -8.244636 7.2723517 -0.030145828 3.0314147 14.209433 -1.4603049 0.3339222 -2.7374253 -6.1863356 -1.7830871 3.348706 -3.4299872 1.4684706 1.2659119 9.356925 -7.4930224 3.009771 2.6552186 2.8986833 7.3723993 2.9086504 -4.656825 4.926712 5.782829 -0.15949579 9.914559 0.75327563 0.89772797 10.383325 0.41239744 1.7104415 -0.86359596 -6.4487514 0.44732592 9.253688 -13.826783 -8.090576 -9.515601 -6.7195473 -3.1200006 4.7604036 -8.848336 4.0999584 -2.2663734 -0.68817985 6.815465 6.0426135 -3.0131488 -0.22545895 3.1528888 -1.2688777 3.3072007 1.8565284 -3.2833087 2.7275815 -14.304526 -10.845902 1.5452886 -5.7794557 -4.7024655 7.036016 4.310878 -8.278791 0.7955308 8.749267 7.952419 11.94448 -1.356309 -6.4566765 2.7185965 7.796352 -8.508092 2.1356895 -13.16406 -3.4022696 -3.7316864 -11.579785 5.134344 -10.799265 -2.3123145 -1.6584312 -0.6358445 4.78729 4.5630083 2.974002 -3.9479096 -0.73464704 15.144527 17.672247 -7.6858335 1.1097878 6.085799 -6.7817354 -6.702559 -17.398554 -10.183638 -10.179933 8.343714 5.0556526 -7.018224 -1.4505602 -2.4607115 8.097249 -0.7818112 1.9789826 0.42493194 17.745314 -4.895447 2.5084965 -11.885675 1.2282426 0.29154363 0.93866855 9.450206	Alectinib hydrochloride is a hydrochloride obtained by combining alectinib with one molar equivalent of hydrochloric acid. Used for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an alectinib(1+).
442042	0.23751624 5.7828097 -1.4493227 -2.581437 -4.644758 -5.707167 -5.060733 -0.20030826 5.4205494 7.1884756 3.4007847 -4.1269684 -1.8132253 13.067627 3.670075 0.16467354 11.435183 -2.8840506 -14.641268 5.7214375 -1.916345 -13.863709 -6.287601 -0.3077359 -6.1390615 1.2202424 0.71863127 10.053789 0.15866548 -6.6194596 1.441166 -1.4170347 -1.1702753 6.0979347 9.69974 1.6137471 -1.4313495 6.607955 -5.066254 -1.4673921 -5.2562327 2.7243898 8.43671 -5.0667224 -0.94762707 -4.320355 0.58658445 -0.1705296 -0.04532461 7.624108 7.338935 -5.875707 6.3884897 -1.1541817 4.2609334 5.8621626 -4.4196486 3.7692983 -2.1605377 -0.6171925 5.1572113 -5.063751 -3.8828955 10.574176 -2.6411765 -2.2937367 2.853744 7.692379 -0.25079957 -3.1336007 -3.3429384 2.4069993 -7.6963334 0.3773929 2.3640642 -3.7546794 -3.8840406 8.923975 4.168367 6.43362 -2.6969185 -0.8020536 2.1784356 5.618692 0.33967102 -3.9222534 6.3226705 -3.7238183 10.439448 -4.810922 1.0254555 0.8089283 -0.6543919 0.22221698 -2.5129046 3.1652644 3.3938587 5.240259 -4.03722 -2.908681 4.2122574 -8.057466 -8.742071 0.69111645 8.52477 3.306203 -1.2641071 -5.3005657 -3.204373 4.88647 -6.2700047 3.452291 2.1500857 -4.174842 8.776576 -5.8208113 0.45427835 -0.51821005 4.8033977 6.16753 3.2528415 1.7766008 -5.687733 -1.8740373 6.3379755 -11.392497 9.126365 1.8216317 -3.9549518 7.3667097 3.447045 3.0371232 -8.815213 3.948716 13.06761 5.213028 3.9744534 1.4815534 9.980923 10.55396 -4.942387 0.23365499 -2.9698486 0.8600968 6.3097816 -6.6979218 -6.7245793 5.2167645 -7.761164 -0.465807 1.0429844 -1.8120624 -11.17131 3.111424 1.570201 -0.5606479 8.642198 4.779449 5.6788354 -5.8211174 -5.328815 3.211379 -3.7630236 -2.6788354 -4.103195 -0.13192026 12.582187 3.551196 -9.642477 -3.125395 2.9938846 6.9441895 3.0972626 0.36211693 -3.5829713 -3.6257591 2.3092275 6.705111 -0.62363786 2.839632 -3.9340725 2.5485458 -8.351155 -1.5848106 1.1395102 -3.6745155 -6.8040934 3.627324 2.7746851 0.55417484 5.7655087 4.215735 0.6382356 -1.3521655 4.1042776 0.47331387 5.599232 -1.7406471 1.8481673 4.0393925 1.9955087 -2.6770954 2.8180904 8.339257 2.0730722 1.7528199 3.844286 -1.5634066 5.2955103 6.126803 1.8066514 2.7631068 -2.3769898 -6.1078734 -0.5526047 1.9670899 -1.3801751 2.8060627 1.3797503 -1.8691186 0.75345284 -6.6892786 -1.935305 3.9107816 -3.3595667 -7.8495984 -1.6482403 0.85788506 2.6671486 0.3218534 3.0315938 3.7367675 4.20981 -2.8822165 -1.1428238 0.8682953 2.9452477 -0.99923724 -4.386624 -6.885368 -4.7233944 -0.448714 -5.2263713 1.9145643 -0.6828817 -3.3352647 -0.9262326 2.0724497 -2.123447 -6.5516763 1.7455164 2.0265694 -4.483162 2.7412188 1.990894 4.050887 3.7051675 -4.7265115 1.216128 2.9300635 -7.2945213 -0.8235267 -4.28803 -0.6302546 -4.054397 -3.2041798 2.6025808 -0.6232846 1.3141959 -2.0496817 1.6561857 -2.249915 -3.5767395 6.081489 5.898327 -0.4839661 0.3202569 3.2879367 1.04762 -2.3116531 -8.629715 -3.3198934 -0.67027247 2.8975906 2.2273967 -6.8552585 -7.9317007 0.6674486 7.6197023 4.895949 -0.25907353 -2.6872869 13.631819 2.5916321 -3.2556906 -11.718747 5.410689 -1.7812864 1.7056653 6.872657	Ingenol is a tetracyclic diterpenoid that is 1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one substituted at positions 5, 5a and 6 by hydroxy groups, positions 1, 1, 7 and 9 by methyl groups, position 4 by a hydroxymethyl group and position 1 by an oxo group (the 1aR,2S,5R,5aR,6S,8aS,9R,10aR diastereomer). It is a tetracyclic diterpenoid and a cyclic terpene ketone.
5283033	3.3405762 5.482052 0.34777853 -4.4639463 -1.0915945 -7.855518 -3.1390667 4.0717163 -2.6872199 5.315119 4.4825797 -6.266947 0.09633443 0.6491487 -0.4457537 -1.7381132 5.285446 0.8903995 -11.510746 4.19322 -4.8910775 -9.040628 -2.9093971 -9.960321 -4.6148586 6.3402114 4.5693016 10.474389 -3.119191 -6.27969 -1.4710633 -4.8917117 0.5921794 7.8098183 8.916741 4.4322386 -1.7615793 9.824934 -1.257399 5.9970727 -5.001389 -2.6070666 2.6646538 -0.88948405 -8.536998 0.12875873 -0.82295287 2.556468 -1.7070062 7.246717 6.0434813 0.77805805 5.720809 4.288398 4.557599 -1.7376689 0.16098139 1.3050048 0.21096587 -2.5720677 1.5999949 -7.4368715 1.1838734 10.375816 -0.13861316 -2.3726974 1.9476366 2.4543505 4.138438 -5.4645314 1.7664354 4.1213155 -7.060333 2.7026508 0.39942196 -2.6935306 -6.818886 6.745015 2.4918897 2.744662 -5.5180216 -5.800721 0.11391087 6.459626 3.3403988 -3.0545888 0.33244112 1.1074573 8.669002 -5.1655173 1.6311935 4.4439373 4.5469923 1.6949334 -1.4033448 0.46704814 1.5648168 -1.4571517 -0.10539281 -0.67165226 4.22021 -0.46852547 -6.9673843 -3.499431 -0.9179109 4.451504 -2.6889102 -1.380916 1.8171036 7.647373 -5.2098904 0.7870146 -6.0304804 -2.2027946 3.4348495 -3.0059824 -1.1975476 5.786574 4.6665497 6.893079 7.807225 1.1613739 -4.7664366 -2.493091 4.863547 -12.8427725 8.746286 8.296686 -4.3932347 6.1771474 7.0985923 -2.4983046 -8.101226 5.359828 9.364654 -0.47429556 3.7395997 1.8105165 13.38718 5.713761 -2.832593 0.73768806 0.28144753 6.5163856 9.361424 -11.529781 -5.8723893 9.540608 -6.970238 2.5007787 2.3342228 1.1248399 -9.221704 1.0489048 -2.2121394 1.7912977 8.475622 8.735885 13.832973 -5.044983 -14.69238 2.5223136 -3.677927 -5.518983 2.9487863 -2.293309 9.861685 8.763495 -7.981021 3.2624378 1.7818767 8.265516 1.6811732 2.200881 -1.4839544 0.16309983 11.552069 7.4803677 -6.5054455 -5.0740986 2.502794 -0.43698648 -9.233426 1.8682555 6.7510233 1.6708717 -3.829006 -2.278331 1.9273112 5.922802 6.1871505 9.72882 1.5028353 -2.0801163 -0.6757935 5.0692043 5.682596 4.9909115 3.997899 1.6845139 -3.1921096 -0.52703416 4.171885 5.177086 1.4543487 -4.025968 1.0576928 -1.1557404 1.6194106 2.1811445 0.44521764 1.2512428 2.7927384 -7.6075864 3.5933614 0.2658237 -4.6282463 -5.849489 4.584512 -3.500494 -0.4906191 5.2083254 -5.6711597 6.595739 -11.538571 0.5350381 -5.431444 3.3300471 -4.2197742 2.8650408 3.5662189 0.3529489 -3.1832485 -3.5336685 -0.20349109 1.189633 9.555769 -1.0632433 -5.33859 -3.6354995 -1.979461 -1.1136883 -0.26544672 -0.074540704 3.1492007 -0.31607917 -0.30210978 -0.32039997 -3.5044794 2.2677774 8.075312 1.3126802 -4.813333 1.8607951 2.229162 -0.70207775 8.051843 -5.6632447 -6.262815 -3.8177657 0.2954125 -6.8802004 -2.0376935 -2.1848612 1.3647885 1.0036931 4.63092 -4.898591 6.8062925 -3.535466 -4.3440514 -0.073625416 3.8098161 2.2487397 2.8001068 8.051179 -2.9667616 -3.9207582 1.719468 -2.8526082 -5.898477 1.5718275 0.58272344 -1.864098 4.590712 -1.0695988 -1.1051745 -2.646209 7.4745913 2.5507493 5.6857347 -1.7473214 8.50582 -0.6888537 0.83406025 -9.037514 4.58453 -1.0336179 5.153397 6.18605	6,15-diketo,13,14-dihydroprostaglandin F1alpha is a prostaglandin Falpha that is prostaglandin F1alpha bearing keto substituents at positions 6 and 15. It has a role as a metabolite. It derives from a prostaglandin F1alpha.
46878498	-0.72047806 3.7696402 0.42223334 -4.270006 -0.19154572 -7.351702 -2.7196307 4.1287594 -4.16984 2.8487976 6.192952 -4.4008303 0.4314463 -0.055797324 0.12730366 -2.9599185 -0.25974396 0.5629717 -5.9559445 2.5173903 -6.213091 -5.0763764 -2.1524212 -5.619269 0.06465624 0.20200384 2.4660742 3.933049 -0.83315414 -4.850348 -1.4970119 -5.3541007 0.54173064 2.7495186 2.6291544 5.055239 2.0229447 3.1962242 0.752413 5.0779495 -3.5273561 -2.0859687 0.79757553 -0.9562672 -3.7272644 1.1718013 3.9004884 -0.66008687 -3.2185538 3.8339252 7.625029 1.014606 3.3945534 2.0887508 0.38485515 -1.1481137 -0.30952734 -2.6134043 -3.6830697 0.7508824 0.97779346 0.022974048 1.3686718 1.0634212 -3.6598456 4.462558 1.6705512 1.4034446 0.8810283 -0.087185115 1.1168008 3.2699428 -3.6959896 0.23937759 -3.839975 0.17700316 -4.3858104 1.3865201 2.1338038 6.608843 -2.504822 -4.360032 0.1755579 2.1165953 0.75772095 -4.1165495 -0.32732385 0.5139961 1.7201393 2.050996 -1.3808831 -0.9193953 -0.74054605 2.818585 -2.5767403 1.2030499 0.629118 -1.2068954 -5.0179963 -1.1210988 0.24109176 -0.6750944 -3.7931151 -3.2852175 0.47012132 -1.7013345 -0.72281116 -3.3654246 0.8006984 0.7794014 -3.1325662 -4.1446376 -4.4089937 0.22598264 3.7977886 -2.1979795 3.1739259 2.4105074 2.0356238 3.4910161 3.2640715 -1.707555 -3.544057 -2.5522246 3.2620792 -4.796708 6.1146307 5.3475327 -0.4918808 -0.7372202 5.690773 0.46469277 -5.7882133 3.717573 2.3656662 0.89547247 -1.5474269 -5.0835834 4.7804933 2.480166 -0.047017515 -1.6923981 0.15837216 5.318938 7.3006577 -4.8239393 0.41536942 3.369132 -3.005147 0.4291348 4.340906 -1.0117201 -7.7260017 -0.3259861 0.82110476 -0.4589023 4.578735 -0.34951133 1.6865828 -3.6675792 -4.4944196 1.1955968 -1.7439489 -2.9653883 3.5243163 -4.729629 6.265069 3.170199 -5.0531893 -1.3075498 -1.0830429 1.6653364 4.210863 -0.9807548 2.4216123 -2.3385277 5.147409 1.2640733 -3.3563037 -5.0937643 6.811479 -0.7440919 -3.9295158 0.17039162 1.780254 -0.79419243 -5.5907636 1.3627232 0.65060407 1.609393 5.8522205 3.0921752 0.38769346 -1.7563032 -5.990355 0.1744374 2.2305038 1.0042506 0.65812725 -0.11543684 -4.312385 -4.7133784 1.5671544 3.6740053 -0.13413197 0.57303077 2.4804168 0.21926323 5.0857315 3.321203 -1.2380323 2.6664379 0.9864733 0.50999886 2.814678 -0.47641724 -3.1115992 -0.6576538 0.7357433 -1.7625253 1.2461222 1.228461 -4.833063 -0.18098134 -6.407667 1.4566317 1.6072438 -0.7478554 -2.4160888 1.0317675 -0.32545817 6.0046453 -2.1179628 -1.233378 1.2610497 -0.8010395 0.66236836 -1.8632649 0.1998485 0.45868927 1.4397422 -1.0694762 -1.8490787 -1.3157165 1.1241535 -2.5466313 -0.6337439 2.1203775 -5.184304 3.2777987 3.8719716 4.278855 2.3923998 1.2119823 -3.4650993 -0.6036731 4.3222227 -5.3062053 3.283071 -2.2676027 0.31098273 -3.5529408 -1.1397951 -1.1039764 -2.1334314 0.7075372 1.7928214 2.166301 4.9271274 1.9155178 0.64540744 -0.573102 3.0616305 5.7972445 5.828105 -2.7869067 2.9311411 2.2019048 -0.987757 -1.0457941 -5.551615 -2.8145425 -4.0544853 2.751478 4.2524123 -0.91922355 2.4551845 -0.12340653 3.022277 -0.897669 5.7131658 0.7114435 2.9713497 -3.3170354 0.005884558 -3.5404449 -0.050195806 0.7618294 2.41474 2.9862726	N-formyl-D-kynurenine zwitterion is zwitterionic form of N-formyl-D-kynurenine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is a tautomer of a N-formyl-D-kynurenine.
14259001	-1.496104 4.152758 -3.6829462 -3.4637048 -1.9957734 -8.603481 -5.2922883 0.8019966 -0.6616433 3.1004326 8.908715 -8.04228 2.7179585 13.886916 7.501733 -0.42775458 7.630448 0.2238667 -13.890066 3.6583686 -1.6980419 -7.2990174 -0.7679237 -7.428383 -0.41612405 -1.5792389 1.3427373 13.467348 -2.5983777 -1.329326 0.6580089 -1.3924617 5.2671547 4.625494 3.157457 3.8639307 1.7130666 2.367228 0.3304263 -4.544282 0.3915914 2.1550603 0.13425505 -9.015903 1.6663508 -4.9963803 8.261351 -5.832901 2.8108997 7.737891 7.012472 -1.9971433 5.6245832 6.0419836 0.14096814 3.6181378 -7.991216 -4.1960635 -3.9443998 -3.1324987 -1.2152529 -2.9492364 -3.6840987 5.864611 -1.8712604 -2.723007 3.115003 2.7632804 0.3947375 4.7154675 4.7018485 -0.24140155 -2.7183673 0.9733438 -0.7920861 -4.6655116 -9.33922 11.090084 9.6506815 5.6076846 -0.3153022 -4.64418 -1.1274402 0.098587684 1.8317101 -2.6380618 -2.0142186 -6.121986 10.704072 -3.6503482 -1.9530966 -5.182252 1.7650392 0.40904176 1.4246036 3.4515452 3.101403 1.3080986 -3.305304 -1.5067707 2.0010793 -10.498731 -10.354506 -3.1699994 5.1416774 3.8928647 -1.5066249 -4.9818354 3.2261584 -1.3170072 -4.4725623 -2.048024 -5.1372566 -2.118307 7.467028 -6.326366 0.71309876 -1.7094334 3.5938501 8.942989 5.970836 0.9790469 -2.156239 -1.4001755 8.86124 -10.899759 7.6571712 5.4186296 -5.839138 5.3366823 3.2152076 1.2964226 -11.530682 1.4446762 13.762103 5.9166718 -1.4241985 -0.7193648 7.6744304 11.2250395 -6.067312 -2.4386582 -2.7078397 6.537416 9.401656 -11.333787 -2.693802 0.2842449 -9.695047 2.6882515 6.04084 -2.9735262 -18.234509 5.2318554 -1.7526215 1.5685909 7.870877 3.116097 1.6713837 -9.60262 -6.99655 2.4036903 -1.3179821 -5.6648874 7.1246448 -2.9882758 10.660727 7.6014895 -4.657513 -5.775663 -0.47618306 4.8848724 6.187372 -0.9843124 -0.4481297 -2.2145197 5.1300015 4.427316 -4.3142943 3.9128888 4.2275586 -2.121874 -11.3545685 -5.0342045 5.0791206 -3.1136403 -6.421138 2.3763247 0.5742215 1.9639682 2.545959 1.554783 3.1793818 0.055557013 -5.8622603 0.7158156 6.582487 -4.08921 -0.34349662 0.49663365 3.3680036 -8.492493 4.0165734 5.332381 -0.40937778 0.04561668 -1.1334847 -3.8571208 5.515464 1.7760539 -2.9361806 6.477259 0.1231489 -4.9175444 4.140134 1.2450536 1.3736182 3.1326964 0.73454714 -2.9698534 4.0424423 -6.6937613 -5.9076595 1.5103788 -7.751672 -2.0243678 5.1318974 -2.10246 1.575333 -4.015458 5.652752 8.066468 2.8689187 -3.3521006 -2.6350522 0.06701098 -3.1043208 -0.69828415 -1.0907711 -5.993644 -0.046248354 -5.338198 -5.8662505 -1.5867882 1.1086144 -0.67275536 2.4103034 0.049767096 -1.8764809 1.5304002 1.8011264 7.642473 2.7827883 1.8093565 -3.2395675 -1.6296928 3.5061934 -8.195477 0.33345926 -4.2703485 -2.2165062 -8.037438 -6.3866153 3.2681162 -8.644581 2.6924224 0.8804104 2.6638517 1.9959017 4.8402367 3.0407934 -4.202919 1.578159 11.630059 7.718756 -1.907382 4.5848694 6.5133457 3.4198983 -0.5308688 -14.89889 -3.7975683 -8.287036 6.3675385 7.4909577 -7.4094853 2.2429328 -0.33603373 11.208934 2.4672675 1.6676321 1.3103607 9.488729 -0.612193 1.1081706 -6.81284 3.3256516 -3.1119125 2.8684258 5.6980495	(2S)-5,7,3'-trihydroxy-4'-methoxy-8-(3''-methylbut-2''-enyl)-flavonone is a trihydroxyflavanone that is hesperetin substituted by a prenyl group at position 8. Isolated from Macaranga conifera, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a trihydroxyflavanone, a monomethoxyflavanone, a member of 3'-hydroxyflavanones and a member of 4'-methoxyflavanones. It derives from a hesperetin.
5460422	1.6240311 3.1817153 2.1109705 -2.1432076 -0.9970967 -7.7026405 -0.27404398 4.541997 0.5187034 2.855766 6.2915516 -3.6796584 -2.0602994 0.9396279 -0.05275841 -5.0683603 -3.2078376 -0.7159047 -5.7895927 2.7920196 -7.895979 -4.9003153 -4.1866064 -3.1709375 -3.1713123 1.0216502 1.0591257 2.1500247 -4.0507317 -2.602096 -3.37958 -3.773711 -0.65195954 3.1727736 2.862865 2.880643 -0.52763516 4.105682 -1.8591672 2.5302565 -3.5625098 -1.2930899 0.33481207 0.24151704 -4.0469875 2.4882555 3.4780817 -1.4610841 -4.2915587 0.96449775 6.2680125 0.2912795 3.8256202 3.2579622 2.6561594 0.38845214 -0.17792296 -0.622954 -4.112627 -2.0027032 2.2565753 -1.1913551 0.56003726 0.25195792 -1.4117538 2.2228212 2.8340087 0.4326567 2.5829003 -1.4597936 2.1225028 1.4930178 -3.4253886 -0.77961063 -3.1301467 -2.1690488 -4.9344854 1.5820482 1.7748244 3.4555614 -0.79604864 -5.1138597 -2.749538 -0.74515593 0.07814511 -1.995244 -0.13617678 5.4032526 2.9631326 2.3731294 -1.0292459 0.03447804 -2.1466696 0.5797411 -3.4197605 2.732635 6.317785 -2.1817396 -0.80369264 1.6707041 1.2220833 1.7613541 -4.057075 -0.92455584 -3.1976087 -2.217486 -1.4330691 -2.7238395 2.620912 2.197866 -6.7183437 -2.0596077 -0.25916985 -0.07659331 4.5215707 2.2708018 0.74287766 -2.207645 1.0476558 3.5141711 6.534005 -1.2325032 -7.5668 -2.78681 1.3022921 -3.7265475 5.8936896 3.8225217 0.86895525 1.8649162 3.382102 -0.7418537 -2.5164738 3.0023584 2.832104 0.41683495 5.839061 -2.0302513 5.6688995 0.87228596 -1.343192 -0.29854965 -0.15332782 2.8524966 7.3822517 -3.2528815 -0.46218807 5.8474226 0.3704418 0.006722741 2.9156241 -0.15162313 -2.577775 -4.2001047 1.6701488 2.1142073 4.3162317 1.7555909 2.7770333 0.7780222 -2.7584183 2.22022 -3.7118957 -1.3029099 1.6341047 -5.252206 4.1060195 0.38927802 -5.6347566 0.7647917 3.4036143 3.900556 2.3476565 -1.4783195 -0.31946093 -0.91147166 6.7555614 4.743363 2.3294945 -4.400375 0.59212863 3.5073807 -3.6723137 -0.2966108 0.086181924 0.604743 0.027356848 0.9659097 2.9543989 1.6997126 3.7842216 7.1917553 2.5512521 1.0887471 -4.537385 -0.8140662 3.9144588 0.93531615 -2.7816215 -1.9519662 -6.1101913 -3.7206905 5.1061816 6.3512177 1.9884228 1.7481128 0.62499523 1.8098284 4.1625843 5.366219 -2.4098449 -1.5227954 -2.320986 0.3221745 0.60455596 -1.1692594 -1.1466188 -0.90471894 2.3124928 0.8193317 -2.1320803 -0.7372715 -3.544788 2.773106 -3.1175647 -4.7231336 0.46633518 1.0822687 -1.8274108 0.7816261 -1.1012001 5.144928 -1.3587633 1.0783323 1.6531327 -1.9075733 4.466393 -2.4544907 -1.5251942 -0.8846294 2.7813914 -0.48070684 -1.1392391 -2.337853 3.5611331 0.25924844 1.5999815 0.96680325 -0.60255635 -0.2378794 2.2237017 2.077697 0.9876863 1.1940858 -2.461208 0.029246084 0.89092505 -3.577913 1.0013858 -0.5779601 2.4994106 -1.7734561 2.799372 0.27748322 1.8243682 -1.5737339 -0.07723087 1.1360782 2.3334167 -0.49104965 0.6881673 1.2274292 3.5879986 2.8475292 6.7340493 2.0696168 2.9305503 -4.053609 0.58577085 -0.0802156 -0.046511702 -3.2670097 -4.562171 0.42871112 6.624798 -3.409771 2.29549 -1.0568968 2.7480018 0.5662008 8.286102 -0.36084038 3.6552324 -3.7702699 0.05953574 -2.5904963 -3.734822 1.8541832 5.4030166 2.4955492	(2R)-2-O-phosphonato-3-sulfonatolactate(4-) is a quadruply-charged carboxyalkyl phosphate oxoanion resulting from global deprotonation of (2R)-O-phospho-3-sulfolactic acid. It derives from a (R)-lactate. It is a conjugate base of a (2R)-O-phospho-3-sulfolactic acid.
138016	-0.03761697 1.7824761 0.6345705 -2.713851 -0.046745732 -2.2373893 -0.3696121 2.1129613 -1.5862525 1.6688205 1.0534 -3.4431345 -0.49631423 -0.7297406 -0.5751322 -2.0627325 0.38261208 0.92738473 -3.6612072 0.91256714 -2.053728 -2.1721296 -0.8661084 -4.8868275 -0.809135 2.4597003 0.6364797 2.9501462 -2.112914 -2.8193994 -0.29476526 -1.7924525 0.42159867 2.9245934 2.4247653 2.4309394 -1.8108078 5.3797116 -0.5409096 3.113187 -1.8431007 -1.9949158 0.27071694 -0.5621481 -4.136803 0.69748926 -0.5568048 1.6700063 -0.28679776 3.095295 1.8041756 1.1776096 1.9577595 2.4738677 1.288958 -1.7465128 0.6049855 -0.3116498 0.42259926 -1.6073694 -0.4987433 -3.6429608 1.2102154 3.9793746 0.62731844 -0.056266546 0.31717342 -0.2779038 1.0358574 -0.7879454 0.73581016 0.5435897 -1.6963806 1.5950698 -1.0252488 -1.1604879 -0.73917174 2.4371228 0.36800373 0.37300006 -2.0727313 -1.9670279 -0.427077 1.993517 1.1502535 -0.21350457 0.42590618 1.7930566 3.8573174 -1.7742227 0.13337402 2.0953145 1.9082398 0.293233 0.3465691 -0.43110847 0.43176246 -0.31667364 0.7476157 1.8040488 1.5853649 1.1617489 -2.6931832 -0.984038 -2.7626386 1.7051392 -0.046570644 1.1438463 1.3394778 2.7646012 -1.7845781 1.59023 -2.762454 -1.2461008 0.5097463 -1.0639482 0.056643963 1.787426 0.9687556 3.9114585 3.3430173 1.6558399 -3.222426 -0.3995984 0.7005859 -3.9894009 2.826948 3.4229202 -0.5234711 1.7247013 3.55103 -1.948061 -2.0748537 1.4075065 3.00704 -0.13266781 1.4047828 0.9135451 6.7746897 0.4941587 -2.9617932 0.78337336 0.40631798 2.5117192 4.553689 -5.7258983 -2.903473 4.107661 -3.0868745 1.5528419 1.8600531 -0.5941167 -3.2237668 1.1069646 -1.5350323 1.7498468 3.6353922 3.9612126 5.994241 -0.4213171 -5.006645 0.5003073 -2.1722152 -2.6150684 2.189638 -0.52236044 3.9760675 3.1763895 -2.0850213 2.597882 1.6983873 2.63914 0.7256057 0.23476401 -1.0752954 -0.29211283 5.4533825 2.8034782 -4.128303 -4.2318006 0.6321438 -0.85464835 -2.8328857 1.1169958 2.7893584 1.6600577 -0.872416 0.3008156 1.3765321 2.695211 2.4212508 4.469131 -0.5264876 0.22451934 -0.8312919 1.3228295 1.4337399 2.597411 1.8837839 0.09815004 -3.1882477 -0.402981 1.6632764 3.0788095 0.11957075 -2.7119355 0.5152998 0.25141424 0.4639453 1.012409 -0.59060967 0.5606165 1.1717633 -3.6336045 1.4134494 -1.0244691 -3.5713906 -0.876889 3.7310052 -1.39277 -1.3544552 2.3646798 -2.5783145 3.092538 -6.037873 0.28410226 -1.6529781 1.9345808 -2.10743 1.8432251 0.08847962 0.47312036 -2.4406998 -1.3369498 -0.30113354 0.36638647 3.9981718 0.51278746 -2.110513 0.24901344 -0.20328526 -1.1965513 0.14681718 -0.50353324 1.7960161 -0.030192494 0.9313366 -0.7674394 -1.9440119 1.71762 3.430612 -0.2673213 -1.046128 0.9164469 0.7392595 -1.4505394 2.929504 -3.0345871 -2.6651835 -1.9607937 0.24511471 -3.3501945 -0.27110115 -0.9942992 1.3313445 0.13537812 1.6368235 -2.3147008 2.676523 -1.7363443 -2.1847954 -0.26097903 1.7590897 1.6050007 1.484071 4.211896 -1.6466542 -1.9690684 0.9727755 -1.4984083 -2.6510768 -0.000568863 0.11020847 -1.7406226 3.340179 -0.29420623 0.24644762 -0.09213902 3.2159297 1.9353228 3.5465927 -0.09786596 2.7400944 -0.4088556 0.82745624 -3.5826173 1.7122862 -0.3446404 3.1404183 2.6744852	7-hydroxyheptanoic acid is an omega-hydroxy fatty acid comprising heptanoic acid which is substituted by a hydroxy group at position 7. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a heptanoic acid.
70698372	-0.24681257 1.9072806 -3.419959 -2.2264104 -4.809191 -0.39080408 1.9190226 0.43697593 -1.4017377 1.5573173 4.10079 -6.8483357 1.864872 6.1919336 2.5820365 -2.956862 -0.11613284 -3.2958348 -7.045946 3.8813558 -5.329282 -2.9640403 -4.744672 -2.9072878 -3.0276961 0.78297883 -0.6771635 6.325891 -1.0594165 -4.792177 -0.70554924 -2.6575398 0.58467734 3.8317134 5.481953 1.3719226 0.19594738 0.42980507 0.78694254 1.243267 -0.49985313 -2.664244 -0.48790824 -3.3538547 -4.4651713 -0.2914241 4.7594776 -2.2602377 -0.011505097 2.089948 3.5506206 -0.9265863 1.2852045 3.6945593 1.4331472 1.7162449 -1.066541 -2.1121457 -1.6881909 -2.8127353 -1.7241044 -4.523944 2.373333 5.2998824 -3.20584 3.2837996 2.5895178 1.97631 -1.7645236 0.24524009 -0.38781083 4.00704 -6.210317 -3.1406837 -2.2062988 -1.0695773 -4.5755935 5.397131 2.7350187 6.1782527 -1.1343911 -0.013240069 -1.224517 4.191004 0.85041326 -1.6774207 1.4090266 -1.4182141 7.6018057 -2.7553153 -2.5561037 -2.903938 0.534705 -2.4702468 -0.51061195 4.04849 1.4611919 1.3876685 -3.558186 1.8361475 3.2426388 -3.2698495 -3.8937778 -0.32438064 1.3071517 -0.584938 0.30295178 1.4618533 -0.87007946 2.3868623 -1.352407 -1.0710201 -4.1084695 -1.3735888 -0.7770418 1.3631788 1.3083519 -0.08779603 1.4335287 6.411259 0.7616475 0.82497567 -2.5687923 3.1820164 -0.66572 -5.836223 4.3522763 5.42447 -0.031527366 1.0897329 7.52106 -3.5539057 -7.4168005 0.43627086 4.7599916 -0.0038345978 0.6976162 -0.54051363 7.3720927 1.5767949 -3.7713623 2.6880445 -0.71594274 3.7544723 4.942385 -7.520005 -3.9742987 2.5097299 -2.9723403 0.013291255 1.5073144 -2.9998403 -10.01103 3.6375122 -2.7640088 -1.2430944 2.7502217 4.2097707 0.5683125 -3.4068742 -0.176127 2.096546 -2.0582628 -2.8013794 1.240681 -4.546792 8.367652 3.4506743 -1.4090942 0.048471883 -1.8636614 3.9632535 1.2856967 0.90998244 -1.6807265 -2.4344602 4.581246 3.6486592 -4.7549396 -4.930989 2.8052018 -1.5040973 -3.490261 -1.9423034 3.166315 0.4207218 -5.955682 5.4645104 0.33019444 4.523408 5.8426924 7.407806 0.35682228 -2.8622522 0.2168672 -0.5812019 2.7841158 0.8854208 3.1957502 0.10992546 1.4682479 -2.9305587 2.9112697 4.120377 -0.83237326 -0.34823674 1.8619013 -2.9236898 2.1780705 1.4795249 0.8016051 2.015771 -0.12801327 0.108391896 2.8996277 1.3919637 -2.5331924 4.5654445 1.9126825 2.5707383 1.2945625 -5.239742 -1.0247251 0.8573623 -7.755288 -0.83520395 0.6592028 -1.6367261 -0.5439329 1.1098396 3.9054422 5.210059 0.1643742 -2.0003946 2.952452 -2.044058 -1.1234326 1.8170528 0.021897111 -0.6114607 -1.5954633 -3.1802921 -1.7794019 1.0958872 0.91835696 -0.67274225 1.2038879 -0.3017082 -4.210818 -1.2752509 1.6608576 2.8982186 3.9708393 4.906721 0.19361904 -0.6368727 1.0184644 -2.0803237 -0.53374785 -1.1284877 0.073177904 -1.3391443 -4.7620773 2.2385683 -0.29692426 1.6301122 2.220847 -0.09989737 3.0985744 0.89358026 -0.539556 -1.5578835 -0.061564684 5.023376 4.7750793 -3.3396242 4.32942 5.825794 -0.72325957 -4.186209 -4.1652374 -0.88448983 -4.693462 4.6730742 7.630823 -3.1771448 -2.855262 2.2577653 2.596445 2.7692025 4.365455 0.51715827 4.4583097 -5.7778926 -0.024970323 -4.6371436 -0.75956124 0.8853245 1.3068838 0.28456402	Pulcherrimin is a iron chelate in which the four oxygen atoms from pulcherriminic acid are coordinated with two iron atoms. A red extracellular pigment formed by a number of species of bacteria and some species of yeast after growth in media enriched in iron(III). It has a role as a biological pigment. It derives from a pulcherriminic acid.
72715777	3.3225992 3.6291559 2.10895 -8.917772 2.0325792 -6.512471 -2.1657352 7.9373894 -6.704403 4.0263186 6.0269017 -11.223386 1.2801671 -5.0240335 -3.4507217 -5.2769566 -4.2937107 6.5631814 -9.976968 -1.4766821 -8.289819 -5.7379465 -0.36305586 -17.096119 -2.8385348 10.643901 1.2888012 9.071577 -7.0827317 -5.9228053 0.9670839 -7.0296364 -0.6923858 6.5205727 7.542887 6.963777 -7.0662537 17.082335 -3.5453022 11.00388 -3.564226 -12.373082 -0.3284348 -1.744911 -11.612928 -0.047858506 -3.9193425 3.8951695 -1.4749335 8.012401 9.2337 4.788213 6.844412 7.382652 6.244073 -8.945171 2.869279 -2.0153437 1.1354479 -2.8386536 -2.8903291 -13.118871 1.2356094 14.529933 8.330195 1.1546965 -1.113232 -1.837459 3.0834332 -2.902411 -0.12712827 -2.7358208 -5.244518 7.19454 -3.4135425 0.29105935 -0.26721618 5.7807364 0.8704033 1.3151371 -9.089115 -3.2551754 0.69690406 7.583357 2.9374802 -1.34039 4.4087944 4.6758075 13.666293 -5.871001 3.4359362 8.289443 5.993175 -1.884212 0.76871204 -0.89436793 1.3367225 -0.75540245 5.339377 10.1963 7.1736383 6.2611346 -6.352972 -1.5578401 -10.784086 6.3999662 1.8403049 3.001482 4.585339 10.883219 -5.6954308 7.3632445 -8.938195 -1.1966772 2.70619 -2.011519 -0.57047564 4.108363 8.254698 11.881964 14.58807 4.971756 -9.9391575 -1.2631209 3.738602 -16.57462 7.883914 13.355751 2.1002967 5.7818613 14.816854 -8.784608 -4.906603 4.7407117 8.02508 -2.7906888 6.382681 3.179228 16.283129 -2.7978551 -8.658888 1.8272355 0.7805151 7.02747 13.717002 -17.845543 -5.965639 12.622854 -8.447101 1.894617 3.7019057 -0.11951223 -7.9031196 3.0337267 -6.379643 4.6392994 8.117403 12.037218 16.363857 0.7720701 -11.303629 3.2409208 -6.7667317 -9.784916 9.212898 1.134483 6.9451613 11.096908 -5.3981867 9.085704 4.2543135 11.4168415 -2.275584 0.7000225 -2.8788648 -1.60567 16.35686 6.5911555 -15.611458 -17.976696 2.7217877 1.8126591 -6.297271 2.040381 8.721877 5.1562624 -3.1629379 0.8337114 7.496003 12.170533 3.5464823 16.08244 -4.5381684 -0.8791889 -2.129987 2.2348268 0.18261364 8.893493 6.2285004 1.1485645 -9.3612385 -1.0247097 4.410115 4.253368 2.1153326 -10.710219 1.4331385 0.8301803 0.62464905 1.1847491 -4.9549417 -1.909056 6.4143887 -10.723663 0.7011982 -1.5196702 -10.529844 -2.4133053 10.021837 -4.8298974 -4.2837605 6.8218784 -6.3199806 5.4231195 -22.810411 2.0808477 -5.834164 -0.13059613 -8.964431 10.212295 -0.89045167 3.0313065 -7.3270755 -4.9867954 1.3399953 -0.28502604 13.533689 0.47125512 -4.464581 2.4104075 -0.8207314 -4.5456347 3.958424 -3.0337741 4.966078 4.3837137 3.4289708 -2.9703584 -5.4634624 8.899285 7.39469 -1.0641994 -1.9942293 4.2787294 0.47341934 -3.5247586 7.120752 -10.198585 -8.0008545 -4.9907255 1.7797567 -6.945302 -0.2718366 -5.4447436 6.274908 0.2309086 0.8292388 -8.705402 10.215627 -4.0335565 -6.369582 -4.9338217 1.6410842 4.057017 1.2212906 12.632244 -4.50627 -5.54865 8.176612 -5.9947495 -6.8263545 -2.492236 -4.8805327 -3.4982858 11.209087 4.6532536 1.9079473 -0.20849544 7.6533566 7.050073 11.2250595 3.4986672 7.131376 -0.6687957 3.4311175 -9.614535 7.0158787 -1.1356096 6.56269 6.2176723	2-hydroxyhexacosanoate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyhexacosanoic acid (2-hydroxycerotic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a 2-hydroxy fatty acid anion 26:0. It derives from a cerotate. It is a conjugate base of a 2-hydroxyhexacosanoic acid.
21884720	2.5113475 3.1359031 1.3255575 -6.515035 1.0686923 -4.490923 -1.8343122 5.4961157 -4.833949 3.0125356 4.080525 -8.112043 0.061501943 -3.0908294 -2.4297805 -4.5048594 -2.0846066 3.2951632 -6.567336 -0.27597854 -6.2105403 -4.2827206 -0.7545541 -11.346486 -1.8845625 6.6703286 1.490513 6.490321 -4.797825 -5.301898 -0.29235005 -5.1875825 -0.8108139 5.7731767 5.237806 4.9354606 -3.7464988 11.370458 -2.5128255 7.6517596 -2.8080766 -7.469485 0.005181778 -1.4449898 -8.688555 0.6197964 -2.5502625 2.6107144 -0.80092067 5.647185 5.8749285 2.986233 4.872872 5.332959 4.17512 -5.3214417 2.8949838 -1.635836 0.2769095 -2.325088 -1.1573789 -9.537922 1.8699422 9.968409 5.2353764 0.48813382 0.0013471246 -2.0313435 2.6503727 -1.6450962 0.48460066 -0.6407824 -4.4659038 4.3469276 -3.115671 0.3031628 -0.5435653 4.112921 0.882292 1.2727464 -6.0225782 -2.7061763 0.57726264 5.011167 2.0681806 -1.3020614 3.1460288 3.8333716 9.028733 -3.5701718 1.5118158 5.9416227 3.4647284 -1.0587541 0.42928383 0.058282644 0.6253662 -0.48388126 3.6500978 5.6655354 4.683113 3.735425 -4.673582 -1.9275315 -7.241036 4.461603 0.32562262 1.6144434 2.487128 7.5882306 -4.3062716 3.9729908 -7.1362214 -1.0715818 1.4093862 -1.1928599 -0.20907956 2.957476 5.1564107 7.588835 9.791192 3.0419703 -6.249131 -0.9512733 1.6442438 -10.2931595 5.471835 8.972948 0.2522015 3.8448122 10.03493 -5.6789756 -3.9109015 3.14456 5.203159 -2.291543 3.4507287 2.226277 12.250535 -1.6259766 -5.896885 0.6806404 0.21333274 5.472663 9.056185 -12.310784 -3.398174 7.971699 -5.640617 2.0706236 2.1030715 -0.14766017 -6.6791735 2.2421453 -3.840819 2.3649635 5.9326925 8.348767 11.147646 0.105815314 -8.858632 2.2539806 -4.275417 -6.8623424 6.0942984 -0.53939813 5.0883756 6.848972 -4.306028 6.1798205 2.7980118 7.5640187 -1.1532766 0.8379972 -1.9637882 -1.041077 10.917742 5.0706224 -9.452768 -12.33148 2.4669743 1.0875753 -4.5308275 1.9010195 6.2061105 3.5598097 -2.6457257 1.4102023 4.7573814 8.369953 2.6801882 11.284644 -3.392434 -0.21173134 -1.9761078 1.4963392 1.0224057 5.88241 3.6808279 0.5128801 -6.136607 -0.8083194 3.0987146 4.0869546 1.3758324 -6.8638825 0.912501 0.52811605 0.913975 1.680387 -3.1243877 -0.6822201 3.560409 -7.401883 0.5749867 -1.5092212 -6.9159937 -2.435183 6.754301 -3.1992981 -2.6470206 4.538492 -4.0931473 4.3872623 -15.792031 1.0838847 -3.5238369 1.1198773 -6.218751 5.86672 -0.42956555 1.68419 -5.020855 -4.470234 2.147152 -0.0014244597 9.846682 -0.23858672 -3.1251984 1.023314 0.008354694 -2.363767 2.386547 -2.4184716 4.451001 2.0785234 1.6783333 -1.4498994 -3.9599779 5.2366257 6.0156965 -0.2042552 -1.3774693 2.9202669 0.2676646 -2.298001 6.0915236 -5.774985 -5.3623357 -3.5680661 2.1397266 -5.110438 0.044950977 -3.4349542 4.508083 1.2455561 0.5445317 -5.7755103 7.013898 -3.0559175 -3.941625 -3.0200543 2.223939 2.9920602 1.8280836 8.000252 -2.2814507 -3.3280795 4.543382 -3.6798737 -5.259192 -0.83341 -2.202299 -2.6035447 7.817934 2.5982437 1.0952308 -0.74457943 5.2515783 3.6521316 8.114467 2.8424854 5.589038 -1.2240684 1.6061143 -8.114925 4.127821 -0.014936432 4.4825935 4.9382644	12-hydroxyoctadecanoate is a hydroxy saturated fatty acid anion that is the conjugate base of 12-hydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy saturated fatty acid anion. It is a conjugate base of a 12-hydroxyoctadecanoic acid.
61755	0.15350807 1.6966753 -1.2880927 0.06305201 -1.1115749 0.9141848 -2.4430406 -1.0146573 -1.1603932 -1.077251 3.2307038 -0.19521819 0.27507967 -4.8935413e-05 0.75265014 0.34880388 0.7183321 -0.21426727 -4.102185 2.2110605 -2.0216107 -0.8479589 0.041734446 -0.0150315985 -1.4356141 0.5154636 -2.0643616 1.2798476 1.9187605 -1.4408449 -1.4924895 -1.2063196 3.0243354 3.1074655 0.9778075 1.2681642 1.2331854 -0.24390985 2.220268 -0.8036047 -1.7088581 -2.302354 0.5338745 -2.1147351 -0.06538769 0.07000652 1.5773039 -3.3813918 -1.7051656 -0.5604857 1.2145805 0.023148239 2.4583328 0.83047515 1.9619904 3.7056813 -2.2848556 -0.9304819 -2.0604677 -0.14461058 0.868421 0.1307547 0.7030867 2.0798068 -0.6616297 1.1539248 1.1582502 1.1458884 -0.6239357 1.0551002 0.8560169 2.5303686 -0.5699445 -1.2809881 -0.9498993 0.6561236 1.5180497 0.9587873 2.2996745 1.845922 0.7687734 -0.48269624 0.53355074 0.5194663 -0.042593848 -1.7823825 -0.1527451 0.7825013 2.7606897 0.45417267 0.4768156 -1.4789983 0.021386921 0.43747735 -1.2168077 2.3885372 -0.41768104 0.33470207 -1.1559614 0.3114106 3.3136911 -0.6583341 -1.6588912 -0.88447213 0.25438964 0.07039652 1.0108118 1.466112 -0.23286791 1.3923862 -0.5671011 -0.949285 0.03565927 -1.3681242 -0.8670287 0.5361559 -0.4022326 0.1362842 -0.92329293 0.09159255 0.40611872 -3.0744328 -0.9247336 -0.06966373 -0.5435886 -0.12338716 0.86503303 0.050369903 0.26520008 0.41381705 0.59332526 -2.145838 -2.701655 3.0791492 2.2546642 0.9717724 1.5364405 -0.60147387 1.6854796 -0.6676636 1.6062639 0.76360065 0.4264294 -0.4852001 0.7228591 -2.5550559 -1.9993184 2.3124988 -0.54889816 -1.1089084 -0.095709264 -0.41836146 -0.42197415 -0.21090122 0.6274146 0.4174881 2.5005198 -0.36902866 -2.9405804 -0.27987877 0.9412762 -0.34635347 -1.6567444 0.641838 0.13991949 -2.0699372 4.151432 1.5497271 -1.5049473 0.10902443 -1.2425398 0.018819999 1.0674127 -1.3070693 1.512032 -1.6268965 0.90691686 -2.6132977 0.02412536 0.20493467 0.2773258 0.76216274 -1.0768428 -1.38475 0.4638965 1.698715 -2.8511925 1.9717852 0.0047633275 -0.7405225 2.3395615 1.8955251 -0.0055706427 -0.25194854 -0.71365863 -0.36106554 1.8310049 -2.6152287 -0.17969154 -0.36218804 1.018393 -1.7207842 1.7105367 0.24820337 0.16459846 -0.23962602 -1.0065222 -0.565228 0.21864066 -0.36255765 -2.515551 2.71285 2.5216947 0.017195322 2.579219 -0.42980894 -1.1404029 0.84359676 -0.67279345 2.6320605 2.7085843 -3.3274126 -0.44572017 -0.27260703 0.112025194 -0.16470876 0.8713535 -5.0128117 2.2381268 -0.5416101 1.9161859 1.7195451 1.8207165 0.91860723 0.8483174 0.41081074 0.32853574 0.79314744 -1.0773419 1.9824528 -0.18017524 -2.616418 -0.7177092 2.084724 -2.5962539 -0.8611893 2.3486946 0.35183182 -3.01095 -1.4369539 -0.7509674 0.748945 2.6307185 0.28980953 -0.7243285 -0.93678164 0.7716821 1.0302844 0.89782226 -1.2872177 0.063947275 1.6431007 0.48014337 1.0752063 -0.91680986 -1.8112342 0.19096713 0.0059853233 1.0193015 1.030043 0.07333973 -1.1895537 0.82324344 2.0554233 2.7121577 -2.805291 0.7717763 2.241283 -1.0027491 -0.30327255 -1.7837862 -1.5594373 -1.339413 1.3536928 0.6724536 0.8689679 -0.5614204 -0.109558016 -0.84805405 -0.23853591 1.0487349 1.1451107 -1.0591025 -2.6915934 2.6928954 1.6036975 0.6399858 3.238842 0.4313972 -1.0272382	Tetrachlorozincate(2-) is a divalent inorganic anion composed of four chlorine atoms bound to a central zinc atom. It is a divalent inorganic anion and a zinc coordination entity.
102335044	4.5470366 0.61933047 -0.4448762 -3.3341901 -5.5841284 1.3048091 -3.4662657 1.5629404 0.623904 8.291424 6.9335246 -2.8041646 1.6558441 11.554631 3.2621741 -0.9332472 13.158112 -2.4353905 -8.095505 3.156113 -3.868125 -7.7552795 -4.5664372 -1.7687169 -8.167878 -0.27855393 0.028075177 13.426087 -2.2413316 -4.85407 1.114664 2.5716362 -1.2698873 6.1534686 8.985189 1.1622696 1.2944815 5.0903435 -4.3049817 -0.34706032 -2.5296648 0.93604475 8.5727005 -4.413443 -1.1095449 -3.199884 2.5843997 -2.5414305 -0.18444416 4.159411 5.263715 -4.6375294 5.5911613 0.13161138 2.8088806 8.00437 -0.56380236 4.3565874 -1.1575923 -1.087965 6.322537 -5.7861123 -1.6399952 11.683555 -1.0989127 -2.7220676 1.4711585 1.3531023 4.3481016 -2.09892 -3.3692682 1.3967358 -7.5831456 1.1784883 2.5995173 -1.5706285 -1.801846 7.595563 4.4226737 4.174287 -3.9765 0.7786404 2.1221983 6.69069 2.3018909 -3.6082463 3.3539917 -4.0589466 10.302924 -3.3556368 0.24608102 1.131325 0.34067425 2.5316372 -0.6471152 3.9149194 0.38362908 3.0464864 -0.90442514 0.27327043 2.8304856 -6.9510202 -3.7250788 0.60846305 0.8102479 4.74456 -3.6120656 -6.4965243 -1.182164 7.737534 -6.0633492 2.0326488 -2.8039732 -2.6042466 1.279945 -3.0827317 -1.1011158 -1.9532424 4.396446 6.1395884 2.667434 2.4449637 0.3767519 -1.133893 5.2262607 -10.886673 6.724612 0.543204 -2.6633534 8.464007 2.9015262 -2.5334404 -9.054769 2.341429 6.1456823 2.7191927 1.7311853 4.286716 8.872352 6.140184 -6.7427683 -0.5828502 -0.7510332 3.7319899 2.1922414 -9.928323 -5.0879908 4.848829 -7.5960503 1.1569667 -4.506485 -3.2575078 -8.095768 5.719004 3.2344897 -1.287159 1.3926806 6.9874134 7.80123 -4.3137193 -3.7433255 3.121416 -4.3759484 -4.754081 -6.404262 1.9463985 5.6775103 5.3683352 -4.0981846 -1.9418378 2.5141704 6.6142583 -2.1637032 0.58879554 -1.6946274 -4.5744824 1.4828681 5.011444 -1.8119123 1.1668284 0.25349474 2.7961276 -3.221717 -0.32617086 4.940653 -1.510179 -7.6503773 2.9490547 1.0791816 1.6150072 5.658568 4.904979 2.111945 -4.661922 4.772849 1.327792 4.2210903 -3.4949682 2.6970596 4.0567126 1.1455437 0.08491034 5.1996474 6.0924106 -1.5131742 1.5288512 2.0000343 -2.1507971 2.2622738 3.2289894 0.49151552 1.4840118 -2.534843 -5.441 1.9906646 1.3067534 -0.005592659 -0.6688341 2.6127563 2.0369506 4.546412 -1.2432324 -3.42006 0.87545466 -4.035488 -4.768124 -2.1339312 1.4522396 1.9923426 3.2365987 -0.18175647 1.1468003 4.6588345 -6.6634836 2.3723536 2.070853 3.9908686 -1.2101405 -1.2864952 -7.686441 -2.0223823 2.008909 -1.0823896 -1.6101855 -3.90402 0.54662406 -0.11631052 2.5578034 -3.6158593 -3.3411148 0.39344376 3.9403558 1.261784 1.0802361 0.08418056 4.5151653 5.169822 -4.0136127 0.99067223 -0.6436186 -5.8688803 2.2320225 -6.6110253 -3.6414442 -3.6313152 -2.1084301 2.8614037 -1.5915891 3.517223 -1.5261891 -1.8148141 -2.4012 -0.9839838 5.9117002 3.8201356 -4.221993 -2.6516995 3.8131993 -0.41126618 -4.704523 -11.461677 -1.6528158 -5.546361 1.4207911 0.68524796 -4.3953533 -8.118233 -1.2347417 7.459906 4.4320955 3.5813663 0.7345357 11.0212965 1.3861171 -3.5353527 -9.721203 1.4014394 2.268783 0.4635254 5.2745123	(+)-O-methylkolavelool is a diterpenoid that is (+)-kolavelool in which the tertiary hydroxy hydrogen has been replaced by a methyl group. It has a role as a bacterial metabolite. It is a diterpenoid, a member of octahydronaphthalenes and an ether. It derives from a (+)-kolavelool.
135567471	3.929119 12.08284 6.22817 -17.273333 5.2001805 -19.680212 -8.230666 13.964404 -8.745798 9.761928 14.292773 -21.43249 -0.6083888 0.26316398 -0.5483466 -9.882753 1.1668067 7.8858576 -32.52104 3.5855532 -18.51462 -15.391569 -2.889329 -35.050877 -10.322109 16.67494 3.407448 23.215633 -14.680403 -15.100125 4.1796017 -10.786901 1.3490628 18.543371 19.899921 15.798194 -9.977454 33.298977 -6.85838 16.39486 -10.829448 -17.665731 -0.45021653 -6.6844277 -22.174809 -3.2916129 -0.9388182 8.007186 -1.9517192 25.305449 20.36129 7.8069406 18.758293 11.459869 16.362871 -12.358628 3.3243082 -1.0303104 -1.3610022 -7.5111766 -2.6002922 -27.729378 5.2246404 30.638468 11.084883 0.38103968 0.5855506 -1.8088202 4.3988485 -4.877138 -2.478675 -0.0955801 -14.144081 17.608685 -5.346074 -0.9600072 -10.408155 17.25396 4.3316097 6.185601 -18.127945 -7.266368 2.2420518 15.439009 7.1871257 -4.0796504 14.099658 8.378632 32.791695 -14.311326 3.920868 8.637513 11.844747 -0.2952081 4.182643 -1.6909603 6.9347725 3.0383143 8.341211 17.568943 14.415569 10.46459 -14.92101 -2.7218044 -11.692622 11.759204 1.362208 6.1777534 9.478665 23.498327 -15.641406 10.155951 -18.7642 -7.630847 10.583671 -8.069415 -4.2582984 10.620429 17.301954 25.337545 26.88753 10.693022 -22.768185 -3.652511 12.17545 -40.50578 22.485106 28.83544 -1.2633278 18.153996 26.132368 -12.398453 -15.206152 16.15365 23.192488 -2.9148314 8.875235 4.6748013 34.758034 3.0518734 -21.34409 1.5261204 4.375391 14.181406 37.72004 -39.72775 -14.693439 30.267784 -25.759375 5.835953 15.075651 -2.8577948 -21.777977 10.698749 -13.395489 11.081033 18.914661 26.956442 39.38815 -5.920132 -26.214844 4.513612 -18.32936 -18.61402 19.715837 3.8709867 29.512768 23.456715 -13.823083 14.02576 13.005722 24.715416 1.8987663 -1.6621492 -5.3312826 -4.721714 37.651836 18.267033 -32.742687 -30.266838 2.791074 2.2438087 -15.8163185 4.2211304 18.001799 8.006134 -4.2907205 -0.9723376 12.599887 19.237478 11.164178 26.418375 -6.362766 -1.3034847 0.4546529 6.478918 0.30436856 13.7731085 12.311696 3.5990229 -13.897214 -6.4398685 10.199333 13.05585 4.8667717 -16.303967 -1.6017604 0.052911133 2.848785 4.6929936 -5.809143 -1.1661928 8.20369 -18.42469 -1.6380107 5.910929 -18.982515 0.1129446 20.708504 -11.707455 -5.8416 6.23903 -13.082434 11.67886 -43.038067 0.1718997 -11.58971 1.2357193 -11.826567 17.837101 0.086732656 9.99784 -10.6338625 -9.568299 0.23391333 0.06801923 27.053686 2.7917027 -13.694005 0.26444578 -1.9225495 -8.897567 8.784254 -7.783342 13.343733 9.183587 7.6421857 -9.963265 -11.577678 16.670002 13.3846855 4.585267 -0.74763 7.9841533 1.9729376 -4.0982556 13.14379 -24.485312 -17.110739 -8.097645 0.314918 -13.195336 -3.6618428 -10.063183 10.038419 -4.0857167 4.0652413 -11.101575 21.492569 -6.2335076 -8.963001 -9.34948 1.114627 7.608622 14.6576805 25.565567 -10.300028 -8.808363 18.59294 -4.905831 -14.437033 -7.5483613 -9.867081 -1.3969083 26.49965 4.170067 0.6490895 -2.6618094 22.144142 14.655037 21.47111 4.7462916 26.315317 -4.3194985 9.627079 -25.162378 10.23326 0.838608 12.39301 13.634665	1-O-[4-O-(4-tert-butylbenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(4-tert-butylbenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
134692059	-10.526901 23.98064 5.8397145 0.90080607 3.4652529 -86.05311 7.6766577 4.737837 39.993015 15.325281 6.4804 -21.989405 -36.997913 22.338032 27.825981 -20.074259 11.040615 -27.229717 -84.481155 46.176468 -36.00861 -47.79711 -32.648186 -22.311354 -27.42435 4.4872646 5.8625484 22.574177 -9.990314 -13.525696 -2.3434153 -1.0005559 9.357178 43.252945 52.46076 9.95763 -19.824457 39.23839 5.916094 -2.2720783 -35.993233 15.8765 -1.0195669 11.153511 -17.592567 -1.2530177 5.4348025 13.699372 -11.32627 75.304344 22.389254 1.3827907 39.92988 15.437359 44.39626 14.65911 -25.615273 34.330097 -17.608755 -12.334101 22.231571 -24.684326 0.6071245 17.31988 -34.48496 2.2872446 17.758066 18.328619 5.527701 -19.738478 8.947389 9.052552 -29.430986 11.933275 -4.8397574 -34.10929 -65.47464 47.57321 9.452583 24.630396 -23.087069 -31.64277 -17.844463 17.915268 18.484444 -13.394347 10.6825905 16.655333 29.328905 -8.992813 -2.2524502 -6.3179054 -14.660026 17.962278 -6.2486343 -17.3768 40.90456 -1.6657755 -1.8653433 -6.8123555 16.017939 -1.6594098 -53.409397 4.6060123 32.525394 13.961908 -14.506584 -5.9884605 7.5693736 14.542441 -45.010372 22.146276 18.273714 -11.225378 44.964203 -28.734451 -10.355215 23.20288 30.279642 43.110825 39.62563 12.861136 -43.67862 -30.305563 32.452694 -61.4906 64.48855 20.186752 -42.2583 28.197218 3.5517719 6.618978 -34.299557 59.686405 69.97569 13.575511 28.873503 -17.115181 50.047226 45.88026 -33.71542 -5.90045 12.918943 12.129117 84.41338 -24.984192 -33.44299 56.652367 -35.899147 4.456409 37.374916 0.78473616 -13.27851 0.016192049 0.097995274 25.28978 64.162575 24.311522 62.60772 -11.720857 -60.436943 2.8523862 -35.387535 10.592011 18.319296 -14.655055 98.615364 23.03668 -45.73652 -9.86353 35.29225 36.785435 33.23622 -6.8590403 -12.431171 7.5758104 52.495945 50.275238 -12.875711 -8.218281 -34.10226 22.811378 -39.70153 2.4847891 8.106397 -0.3219272 10.04063 -25.500935 18.416227 -1.5880862 30.293774 24.689112 21.008633 30.29158 0.06160034 13.238016 21.869186 4.2671046 2.3330917 1.5871825 -7.3513837 -20.032856 32.253693 56.942696 19.468616 5.824183 -6.541077 9.115883 3.652066 38.331192 -3.3851864 -8.600402 -28.63625 -11.350183 -4.6642795 26.981083 -6.693804 -10.00195 7.838675 -22.243952 -19.224106 -7.6726418 -13.810974 33.456223 -11.892405 -42.872658 -30.148174 22.337095 18.912447 20.196735 -0.17596489 24.726318 8.72278 10.074784 -6.934944 7.3521 41.72207 -1.1756855 -54.85954 -22.498535 -10.452449 -8.870977 -6.794682 -1.657583 17.325985 6.7163343 20.658976 -31.25993 -15.453986 -12.495651 12.143359 15.919426 -18.615248 19.783163 11.013851 27.002005 5.3229256 -52.99451 -17.18951 12.762412 -20.452133 -23.453491 15.823651 2.4378648 2.841467 -26.299421 22.85457 22.700672 30.392231 1.411305 4.4023666 -0.8678931 5.500222 17.686138 59.533363 40.87588 -4.978347 -27.256718 30.203264 14.277578 -7.4146223 -12.788891 7.8141284 11.4787035 47.041122 -40.260014 -9.148887 -13.947028 52.0625 13.652644 34.06822 -34.07539 62.808613 -9.714279 8.111314 -49.949467 -12.199086 -18.037563 40.691444 13.344771	HS_dp08_0002 is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR(6-OSO3) (aManR = 2,5-anhydro-D-mannitol). It is a heparan sulfate octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
114833	6.0151496 7.3151865 -0.9793476 -1.9755433 -4.0528 -12.647439 -3.5296443 -1.4042318 7.414625 7.782881 5.0400467 -6.1681085 -5.785356 11.824385 2.4795384 0.6053618 12.583097 -4.670622 -15.710975 10.810217 -7.8349524 -11.75517 -11.227312 -2.1685433 -11.1057205 2.3366 0.8109421 15.219089 0.19880188 -5.987375 1.5472223 3.4323132 0.86498374 9.023866 16.634981 -0.34394342 -3.0573037 7.211199 -2.626998 0.40829557 -10.6588 4.4779134 9.8376 -0.051477045 -1.2060246 -2.136338 2.8316433 -0.0369689 -3.8433547 12.372951 7.2900314 -5.3198795 7.4237013 -1.286152 7.589991 7.812476 -1.8122771 9.477254 -3.4014714 0.54069406 7.505192 -7.6561575 -3.1999478 11.300252 -7.030443 -1.5845886 3.0242643 6.3740406 2.5826616 -6.2382455 -4.667201 4.1881356 -7.0001683 0.3271408 4.955694 -9.288038 -8.473086 13.665341 3.9386642 6.362252 -6.7285275 -6.273677 -2.4088404 8.922264 4.562437 -8.438013 6.09383 -2.7275708 13.118586 -6.853652 4.595291 -2.7165012 -5.3666244 4.5342393 -3.8314457 2.7905893 0.39570013 1.3432817 -3.6279407 -3.7530313 3.320856 -10.593385 -12.88298 0.6349044 10.266572 6.0439477 -8.822329 -8.714035 -6.4896793 9.134505 -10.955038 4.7455225 8.91295 -0.79268706 12.091663 -9.613883 -1.3555255 1.6871173 9.016356 9.242827 5.7438436 3.838028 -8.247564 -5.9070573 10.121923 -17.005306 15.33089 6.216128 -9.632896 10.51813 2.6436014 2.9958982 -13.04203 8.21689 16.095854 4.5817776 8.718397 2.895429 12.003207 12.2136345 -8.349976 0.10093114 2.5798917 5.7332196 7.9198585 -5.080525 -9.483017 11.512988 -7.7033367 1.4475012 0.6683334 0.075291835 -7.224547 1.7122495 4.2018275 0.72271794 12.543916 5.6876817 11.854462 -5.3613915 -14.108345 1.4897093 -10.41127 -2.6252863 -9.2568865 -4.3647623 20.025988 4.7737284 -8.064538 -3.78614 2.0045407 6.052672 4.4700727 0.31603608 -3.6676211 -1.4273983 3.662655 11.436805 -3.1245885 4.1386166 -6.3700414 6.5936503 -11.186836 0.12566173 5.1761274 -1.695993 0.5738387 -4.5657907 3.1925426 1.4230353 10.157026 7.7288704 6.9607263 -3.0743098 2.0024366 5.0846148 7.0266614 0.57067335 2.1785626 3.609036 3.879042 0.87086725 7.6611 11.720163 7.0625196 6.7290998 2.2999816 0.6798536 0.7091934 9.37663 0.8604004 -2.406034 -8.057293 -5.9718657 1.9191206 5.8091345 0.5689604 -5.8292913 -0.73748505 -0.57629865 4.087819 -7.5843563 -4.4802203 3.6104958 0.67558265 -11.34151 -6.541727 1.3557197 2.0746102 6.1698003 -0.8337056 -0.25500864 6.273024 0.894974 -0.15340692 4.822287 7.6720653 1.2041639 -5.0130534 -9.249988 -7.371657 -4.2846375 -5.472311 2.5123134 -3.3286352 -0.97143364 1.1183764 3.2257586 -3.220359 -6.612199 4.240422 1.9611089 -4.727835 4.1997824 2.2542608 11.522345 6.211144 -10.409894 -0.23481274 3.2509134 -9.429524 0.36195928 -3.468515 0.59916097 -6.26674 -6.7370763 3.5108619 -1.7895458 8.984855 -0.4757707 -1.6829951 -0.7280117 -2.811855 7.0694413 13.260297 3.9214122 -2.8130248 -6.008781 -1.0180203 -5.077473 -8.1405 -6.985345 2.1887136 0.90113556 2.7581713 -11.463258 -13.136899 -3.5136635 13.921905 4.8438315 2.982793 -6.0372014 17.895248 -0.3554736 -1.8714159 -15.051959 0.82521766 -5.8820257 4.658964 6.2235065	Androsterone 3-glucosiduronic acid is a steroid glucosiduronic acid having androsterone as the steroid component. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from an androsterone and a beta-D-glucuronic acid.
70788975	-5.5659647 14.440535 6.828824 -4.6614556 -3.5423899 -34.26766 2.9752033 -1.1415975 16.987411 8.232779 1.9816337 -8.5991955 -15.481171 8.195958 6.713533 -1.4125141 10.870888 -13.311774 -40.24805 20.452816 -11.597011 -30.507622 -19.7802 -10.16942 -12.920774 5.7840767 7.212398 12.57355 1.5370382 -13.120041 5.299135 -8.142564 2.6839433 17.028162 27.731148 3.5559957 -9.923844 19.11438 0.84723717 2.1318455 -19.348604 7.931067 0.5502646 -0.09988022 -7.1193194 -0.3012397 -1.9951757 13.285698 -5.751471 34.3416 14.795339 -4.219119 17.179062 4.3337507 23.287743 2.708088 -4.461276 20.869057 -5.9093523 -5.076805 10.164678 -13.981865 4.559338 14.488567 -11.804943 -0.98488164 11.404309 6.6385226 -0.6078708 -11.239858 1.0990006 8.723317 -20.495293 5.571884 -0.73958266 -10.069626 -26.745108 18.349768 0.9047635 6.3580966 -18.900572 -14.064438 -8.659377 6.585981 11.636481 -7.3689947 14.460471 5.5490384 16.678843 -3.583301 -1.3102796 -1.2510474 -1.1166452 8.555816 -3.284312 -1.0570934 13.822263 3.792959 -3.2566195 -6.915762 17.960478 -2.7061617 -24.288694 -4.378628 15.241279 4.5248976 -6.640306 4.205929 1.1270541 11.700198 -13.359222 7.10768 3.9404652 -2.927107 25.786211 -16.482533 -8.062542 11.047907 17.152557 13.796346 12.657844 6.5626254 -20.054415 -6.4315877 13.53128 -29.86677 26.55702 17.843824 -20.395695 14.519868 0.6149567 10.488505 -26.279398 28.568117 37.242256 4.497217 5.95274 -5.255893 33.04406 22.127562 -13.060175 -1.4827173 5.240666 9.808453 36.081287 -18.06838 -13.523943 27.968088 -19.567148 3.0107725 10.697955 8.892236 -19.234465 7.430269 3.3204472 8.489639 33.21241 18.505566 33.23305 -9.125383 -31.285572 -0.35336015 -16.274292 -1.8428494 7.292162 -5.765306 47.162327 12.093402 -21.24234 0.90061927 12.48903 19.180454 15.284091 -4.518259 -7.3258123 1.2968664 27.727055 26.098825 -7.9859247 -5.2409096 -16.775827 0.50114614 -19.312725 4.794824 3.2867548 -3.7180824 3.0145116 -9.904403 8.448665 0.43627772 14.179112 11.24341 6.24375 8.096637 2.6889856 12.393704 8.460461 3.5488539 5.1498165 2.581207 0.3097491 -0.14493309 10.634683 22.919558 9.508316 -2.135997 -0.03862536 -0.2592613 1.3415424 13.157688 7.2319117 -3.8606179 -11.578967 -5.159166 -5.2309785 13.497987 -6.3855762 -1.0398519 10.540237 -7.977097 -1.9707073 1.3717966 -3.3989186 18.723814 -12.703981 -14.597775 -15.594218 10.000721 3.2952616 10.679944 1.2423632 5.053079 1.8833139 1.1800462 -1.5499293 -0.12375256 15.938934 0.06882127 -25.413725 -14.00471 -3.2440567 -1.0346674 -2.6795573 -4.2206025 15.762321 1.4927398 0.71452206 -10.183374 -6.7406707 -2.848187 10.725252 6.213295 -10.4824295 11.283193 9.270192 10.947269 3.06626 -22.52919 -9.224987 6.698282 -11.8807335 -12.365984 3.818131 -1.5233943 3.7846718 -5.921394 12.7350235 8.975286 19.274546 -7.301248 2.836518 1.9555136 -1.0911609 2.4463868 26.631289 23.87836 -5.4420786 -11.8479395 9.590068 10.462488 -2.0311716 -1.3866351 5.0924172 1.848392 17.377792 -14.428515 -11.174362 -4.1317816 21.123951 4.7609186 12.390504 -14.998001 32.510918 -5.783303 3.7924523 -30.131575 -4.9230967 -7.245287 16.00668 9.394702	Alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcNAcp is a branched amino tetrasaccharide comprising alpha-N-glycoloylneuraminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->3), to the galactosyl residue of which is also linked (1->4) an alpha-L-fucosyl residue. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino tetrasaccharide.
46878445	3.1172383 8.528685 -2.3471594 -17.346956 -6.996132 -6.448383 -7.6754894 9.526907 -6.572057 15.065739 16.928936 -9.371339 10.875751 6.5032434 6.717859 -13.449581 6.4554696 2.1129308 -24.07064 -10.758661 -0.9344418 -10.335025 -8.910928 -18.570969 -9.471843 -2.0563116 4.467916 30.807463 -10.199311 -12.461078 -3.3934393 -1.2876704 3.039544 3.8148165 19.175793 9.559464 -0.26640058 11.393493 0.09910993 -1.5897695 8.055762 -6.34894 -1.5407476 -16.292406 -15.800109 6.671087 1.9613334 2.5585732 -3.451253 9.112178 16.775745 -7.679743 16.590458 16.494572 12.339913 -7.0475764 -5.4721403 -6.2124295 -5.335729 -13.556406 9.257087 -12.665602 3.375017 22.340883 -7.1818933 7.7011585 7.191582 -8.928102 17.22538 -0.29096854 8.771466 9.447031 -21.563484 5.0771585 -7.377217 3.1301894 -14.752862 6.9523635 8.303571 -8.194627 -12.557826 -1.1162403 -6.0383625 6.230755 3.0943704 -0.38176185 5.455948 -1.5522671 16.017311 -4.048096 -3.3761191 5.060596 17.502478 1.4333116 -2.3399713 0.97575074 13.52653 -0.9226645 9.6719 -2.2551847 9.043559 -0.7794608 -13.747023 -9.539574 -11.745317 6.734121 -1.018162 -5.2416477 10.877237 11.221162 -9.114568 2.5798438 -22.27401 -3.4425676 -2.7620325 -6.2989883 -9.948077 5.327754 11.418299 22.001053 19.637592 2.1551511 11.893442 7.237458 5.146437 -31.782175 19.575567 20.418999 -2.2169015 17.536552 12.444611 -4.046925 -18.708492 13.630851 18.64074 -3.2362275 -1.138292 6.917085 35.99032 16.677053 -13.346275 -0.4105947 -3.6213868 13.469348 14.045129 -44.710705 -3.6437018 10.356869 -26.54699 4.570017 -8.753684 1.1647899 -28.362255 10.69992 8.376757 -2.1531053 12.512794 25.761637 31.627312 -12.303308 -27.554117 7.220342 -6.8065467 -18.535955 6.298384 -3.028957 4.964843 18.114197 -16.265245 7.0451665 11.24819 20.9772 -2.2323098 5.0680084 -12.0191145 -7.899724 25.328194 16.927094 -9.329785 -13.223904 0.048087627 1.4874312 -15.690111 -2.444657 15.397404 6.052382 -7.3517203 1.5818417 1.787118 3.9465997 1.6187387 26.709984 8.011081 -6.9781857 1.5286369 2.0127885 13.290713 1.7840269 2.26891 8.784157 -5.2697573 0.8570136 9.511585 11.694962 0.15461922 -2.9803667 5.0207434 -7.4096723 5.371542 3.1594913 -13.688704 4.981613 0.17424089 -17.587269 5.6561975 -3.5783253 6.416089 -0.9186311 19.05163 -2.1982863 -0.62618846 17.288342 -13.968407 9.669549 -25.309769 10.325738 -7.1434197 5.0521736 -2.2910151 5.161871 2.568186 6.9816384 -8.798524 -13.122001 7.7958016 1.7916574 10.392338 -10.845992 -9.862774 -14.959852 -0.38311854 8.432561 1.6657681 -9.695326 -0.3820309 7.570166 -0.25793356 0.5657602 -5.892877 16.468298 5.2947865 -1.6153715 2.7032576 0.4260983 3.4537394 -6.386431 9.625775 -14.325371 -5.1036334 -4.6736255 -2.3018894 -19.032345 -6.056638 -1.0488019 3.9377375 11.951216 6.0736175 6.946105 9.44399 -6.1279044 -9.11987 -3.997685 9.881282 5.575824 5.187032 17.048628 -0.93646795 -2.011301 9.692395 1.6934547 -17.710018 15.365352 -14.837064 -4.2877235 14.285251 -2.870153 -1.3147923 -4.966498 19.390718 13.88423 17.771193 7.922697 12.426496 3.5224566 1.601423 -12.635691 1.2428012 9.412008 5.7830424 6.0931716	2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate(2-) is dianion arising from deprotonation of the phosphate group of 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate. It is an organophosphate oxoanion and a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phospholipid anion. It is a conjugate base of a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate.
14412552	-1.7703242 4.002639 2.3516433 -3.704024 -0.69029105 -14.03105 -1.998199 0.78681463 3.5228343 2.2046316 4.025922 -8.838944 -2.5259898 7.329009 5.2382336 -1.5090078 4.4281945 -4.084419 -17.151941 7.5159073 -5.0729876 -10.319187 -3.3223317 -7.3779254 -3.4480834 0.45927656 1.312468 7.64201 -1.4016216 -3.9406211 1.5939456 -3.218783 1.7623485 6.7787356 8.744493 2.3467422 -2.1526184 6.1089134 1.314313 0.30335182 -6.4843593 0.9465029 -1.7722434 -3.906058 -0.9212187 -1.291777 2.9767191 1.5513672 1.3798325 14.369765 6.980187 -0.8785244 5.2399707 2.637924 5.19659 1.4628502 -4.6098704 1.9688821 -2.6444988 -2.0732272 -1.5062705 -6.757669 0.14582226 5.287755 -2.448344 -0.78504825 3.4657044 2.7545795 -2.0472667 -0.06792784 1.7575049 3.0405438 -5.6649575 1.7580848 -2.0752258 -5.3572164 -10.638762 10.232916 3.369304 5.194708 -2.7738953 -4.1437144 -3.3426132 2.7200873 3.8564427 -3.0201871 3.4558568 -0.4434829 9.906647 -3.3385458 -0.95214194 -2.7755632 -1.4064659 1.2050622 0.9679651 0.11223841 4.241533 3.6474879 -3.4738543 -1.327511 4.9112444 -4.4444995 -9.809675 -1.1510229 5.0564637 2.3441129 -1.4527335 -0.46335363 0.7611971 1.1366711 -4.9160066 0.07282495 -0.52662724 -1.1707631 9.334319 -5.9788017 -0.8828506 2.9261045 5.749303 7.877818 7.107691 1.4098012 -7.8394957 -2.3892624 5.9153657 -12.353097 10.401793 7.509109 -7.181817 3.413844 3.6803265 1.3941294 -10.619516 6.605441 14.559205 4.9945855 1.6719642 -2.3803048 10.784771 8.631818 -6.935588 -0.858492 -0.94088256 3.808075 14.6327 -9.244209 -4.560682 5.9657617 -8.031667 2.3644683 6.8487267 -0.1941071 -13.194057 3.4487135 -1.586904 3.454791 11.237056 4.9484005 8.429602 -6.246356 -10.03015 0.70704144 -3.5655682 -3.889468 6.165941 -2.9381766 18.207876 6.2088394 -5.9699078 -2.4647229 2.068686 7.8209844 6.4301677 -1.2869482 -1.4578973 -0.41561955 8.331156 7.9452214 -4.891379 -1.7672153 -1.7898048 -0.09723219 -9.603109 -0.8943359 3.8540773 -3.0926867 -2.41453 -1.2585838 0.8502092 3.0960987 5.4296746 4.1632404 1.0866468 2.8178878 -3.0920272 2.2312343 4.1957617 -0.27944282 0.36342692 0.051026896 1.6238943 -4.2298174 4.647925 7.9779434 0.0029334612 -1.980876 -1.3337984 -0.26368868 2.6207209 5.774936 0.58073044 0.8091955 -3.449006 -2.5161633 0.15073492 4.1287756 -2.1222327 1.7470963 2.6998928 -4.3385797 -0.48831126 -3.3019817 -3.825686 4.225333 -7.1604605 -4.259879 -1.9608788 0.69873637 1.1730977 0.35328627 3.1896403 5.7401896 1.4185097 -1.4138114 -1.226056 0.63607234 4.5962076 0.245167 -5.6955304 -4.024462 -2.1453452 -1.9291766 -1.0191526 -0.72148645 5.3372808 0.20728093 0.7562015 -3.3258681 -3.2664871 -0.19833842 2.8500772 5.169261 -2.037327 2.8750985 1.1109362 2.4774048 0.9840677 -8.300693 -2.1145265 -0.39900345 -2.703773 -5.572619 -1.2816786 1.1295251 -1.93526 -0.463019 3.384982 2.655654 5.000458 1.3334813 2.6328034 -3.1214461 0.21946001 6.038889 10.579626 4.4196086 1.8656315 0.18066978 4.3853335 0.9316422 -4.665889 -3.1876256 -1.585164 3.2538157 8.496596 -5.1382957 -0.5892635 -2.288786 9.002716 2.3470325 3.9430838 -0.4997475 10.522263 -3.3166485 1.7339962 -10.084584 0.49275723 -3.5548751 4.400522 4.137195	Multifidol glucoside is a monosaccharide derivative that consists of multifidol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a cyclooxygenase 1 inhibitor. It is a butanone, a monosaccharide derivative, a member of resorcinols and a beta-D-glucoside. It derives from a multifidol.
5281328	6.406389 4.9156103 -2.8452334 -4.198263 -6.5332117 -8.266107 -7.348296 -1.756359 0.3837069 10.47067 7.861754 -8.616621 -0.095371336 11.881853 2.6755521 0.5948073 8.916732 -4.2799015 -9.375694 7.151891 -9.430099 -8.678776 -10.515399 -3.3588572 -11.333386 2.462877 2.4147954 19.235014 -1.9760721 -7.2058787 1.4698424 1.4442072 -3.5721867 7.2854767 14.1157675 0.10469714 -2.2789102 4.000359 -6.9904885 1.4827621 -4.0924582 1.3761594 11.449093 -0.78483367 -2.335723 -5.546144 3.914572 -2.311611 -1.8845305 6.818963 7.904006 -4.6006947 6.5865664 -1.4418548 3.1364133 5.979546 1.8318883 6.6250696 -0.9690807 -0.97648746 6.384422 -10.240533 -3.259997 13.520538 -4.3304896 -1.8334912 3.7267745 5.3302317 3.3831737 -4.436079 -4.9358277 5.377527 -8.103836 -1.9653789 3.7259607 -6.793209 -4.9868646 10.561533 4.3742027 5.740712 -3.9164326 -0.25374115 -1.3042438 10.160787 3.8977263 -9.249111 5.1997166 -5.3140655 16.260244 -6.3088546 3.2897556 -1.5857358 -2.4942403 2.9533577 -3.3296075 6.451154 -1.8786242 2.1462593 -5.0330734 -0.65541804 1.6815656 -10.576329 -9.633935 0.5540967 4.9846964 4.791602 -9.1865425 -8.043103 -6.5822797 8.370068 -8.9869585 1.4707942 2.0046244 -0.63592374 5.4107265 -6.3331356 -1.0648649 0.86036175 6.202857 9.58061 4.3496866 3.6292949 -1.8470055 -1.2580079 7.2536654 -13.1487055 12.048007 6.1707034 -5.8320704 8.666609 7.078006 0.74289256 -11.202904 2.2890272 7.740532 0.9330376 5.080302 5.178954 10.643725 7.635183 -7.8433847 1.8462226 0.14805162 6.041679 1.065678 -9.678699 -6.1106396 5.505375 -6.2838783 0.77515 -6.0982094 -3.9851081 -8.694942 4.896377 6.4694552 -4.578711 4.5565443 6.4175763 7.7180095 -4.587813 -8.369284 3.2860737 -5.9756746 -6.507624 -11.671933 -2.3808494 8.049858 3.0716915 -5.261668 -2.4298942 -2.1997368 6.50684 0.19784848 4.0758247 -4.289 -4.201027 0.95715404 11.581529 -4.0864997 -0.62179273 -1.6594704 7.953154 -7.668263 -0.94226265 7.0141845 0.58323145 -3.0740068 0.4977983 3.4421012 6.5933795 7.5842113 9.708647 5.80984 -8.096816 2.9305856 1.8826243 8.985334 0.79989296 3.9632266 5.064494 4.7657437 0.62018514 8.0065975 9.006188 4.402895 5.282535 3.9855871 -1.498205 2.8470998 5.659577 -0.017980631 -3.3592956 -6.1782126 -7.196833 1.3882287 3.9951344 1.691824 -4.6060143 -0.60054237 0.66837406 5.076175 -5.53306 -4.5630884 1.1438189 -1.4506514 -6.478441 -4.855292 1.8716776 -1.8592606 9.02414 0.14034444 -0.4762469 4.8987293 -3.0602202 5.287115 3.0788097 4.1179543 0.029076248 -0.4338412 -9.960291 -7.5981483 0.04369598 -2.1143467 1.2491328 -5.594169 0.81383437 -2.175577 4.9055805 -3.2989883 -5.624001 3.9419558 2.1532485 -2.5344987 3.6031628 0.05711522 7.91587 6.6523113 -3.844485 0.77101296 3.8166912 -6.3704715 2.292298 -6.3542576 -0.4158942 -5.5587144 -2.1492546 3.2371078 -2.6262627 6.129895 -1.5860404 -2.9002912 -4.277421 -4.598381 7.602434 7.528882 -2.4578662 -0.25470906 -0.55978423 -1.4978083 -8.441092 -12.164389 -0.62712485 -0.20298126 2.2994268 2.399797 -7.3399267 -12.990412 -1.7898428 10.819107 5.4725804 4.3484683 0.99049044 12.521004 -1.9672103 -5.4029765 -13.170646 0.64169824 -2.3827894 1.6232501 5.5022283	Fucosterol is a 3beta-sterol consisting of stigmastan-3beta-ol with double bonds at positions 5 and 24(28). It has a role as a metabolite, an antioxidant and a hepatoprotective agent. It is a 3beta-sterol, a 3beta-hydroxy-Delta(5)-steroid and a member of phytosterols. It derives from a hydride of a stigmastane.
439178	-1.701023 6.441451 3.9790263 0.043847505 0.5437268 -17.139078 1.6246042 -0.79571545 10.517639 3.4071314 -1.2444682 -5.0824695 -8.424275 7.046605 4.1481442 -1.9141626 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.277715 1.5369998 4.501811 1.5627033 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.094048 2.302013 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.9637346 -0.88776684 17.341629 5.356454 -2.3460994 8.077423 0.19299094 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910148 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.787232 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.5320797 -12.579142 9.675127 -1.3546339 1.2413392 -5.757953 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763276 -0.43349332 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377615 -0.15808362 8.469771 3.7748294 0.0046166927 3.1426895 1.8694167 2.4217937 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907014 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105325 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555674 2.2617521 8.380505 3.1322417 -8.042366 2.7388835 -0.36048096 5.4411435 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.770262 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.531041 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.3726635 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722097 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.5551091 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020586 1.73434 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227598 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704473 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.333713 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.534826 2.6707485 0.91417634 1.9342321 2.9497917 2.7416382 -2.8670764 0.35407656 9.595621 -0.3577093 -10.9333515 -4.861166 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.7707977 2.7140553 2.797403 -6.160923 4.8424735 6.7690454 7.316734 -0.25629258 -12.374178 -6.167197 3.4098482 -6.7199664 -5.118629 2.6092381 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616864 0.8222878 1.0412396 0.07725111 0.3658433 12.836651 12.810394 -0.45374638 -5.7179894 5.6334615 5.1078897 1.3326108 -3.0994263 1.2280666 -0.58584666 8.282788 -7.378695 -5.236898 -3.9954078 10.163039 3.6362581 2.6352985 -4.35616 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.2058125	Cellobiose is a glycosylglucose consisting of two glucose units linked via a beta(1->4) bond. It has a role as a plant metabolite.
91972209	10.403803 28.04026 6.30561 -14.109885 7.0238867 -29.513248 -9.397676 18.435257 -6.727239 21.296099 29.039612 -22.590708 4.38296 8.362334 6.7816796 -12.350711 11.302808 9.184675 -46.129013 14.702155 -20.740017 -18.403894 -17.073515 -30.54343 -21.47544 16.491095 5.6893616 31.673468 -14.239016 -20.025925 0.96375597 -7.0554237 -0.36065096 20.989042 34.66458 17.114418 0.83207506 34.286655 -1.2414348 11.241233 -10.162989 -14.405506 -7.6332026 -9.766188 -31.082058 2.6187224 5.3714848 3.4767466 -5.4119997 16.386375 30.639008 7.480841 21.986633 19.144438 22.16728 -15.375531 1.2253262 -0.42707306 -6.3932443 -18.49086 3.6903403 -26.452656 9.717147 34.328537 2.304665 0.14908707 5.7981405 0.6448821 11.2164 -7.9746056 4.322941 2.6922047 -25.364317 14.254347 -1.9682229 7.4353895 -19.527729 20.527473 10.485185 8.582034 -15.185676 -8.351754 3.0475736 23.318817 4.6542435 -2.9002972 12.38295 6.6677322 31.576805 -22.2787 -0.5381569 4.999014 19.35736 -0.9096489 -7.7492433 -3.382936 13.671245 -1.7729307 11.074663 12.162735 16.556702 13.239779 -18.863033 -2.389454 -13.31394 7.0017147 2.8220954 2.521468 14.966917 32.8841 -23.875078 1.747381 -25.98789 -8.411029 12.663852 -0.95012915 -11.887168 11.297475 22.551334 27.007368 36.712124 1.6890136 -23.949926 0.65427977 22.398685 -46.81772 38.946877 32.19928 -8.23659 33.953064 27.935616 -11.667276 -22.32534 22.731375 37.068096 -6.1147394 14.369093 1.714845 42.133198 19.564919 -7.8114214 -4.157587 8.79304 22.28129 39.764236 -43.633144 -13.663862 40.908268 -35.51905 3.1778874 16.878658 -2.1071625 -35.013165 7.834719 -13.791881 9.938479 21.078058 33.503365 44.06188 -14.886619 -27.750334 8.059139 -26.066597 -17.481485 22.1403 -7.431308 32.71302 26.752274 -19.62574 7.126131 8.659376 21.703346 10.281206 -2.6314235 0.41856837 -3.8358736 41.1802 12.524656 -15.93008 -14.577184 1.8794411 1.2711756 -11.846153 -1.7542851 26.38081 6.5732102 -5.9452124 -6.650337 9.997254 9.653974 17.224688 27.288994 2.128672 -6.943577 -2.1249382 14.608483 8.206022 4.347704 6.6001697 2.0627725 -11.1496525 -8.7388 16.011333 15.589386 7.9676504 -6.901999 3.2009904 -8.926495 13.855178 9.398987 -2.358871 7.205595 11.210482 -11.323876 5.0750856 6.8605056 -7.414014 0.66923255 22.456974 -8.363695 -9.781403 4.162823 -16.331507 13.155724 -41.009033 -3.1367254 -16.782278 -1.3888379 -6.170164 7.819809 4.5051913 14.396707 -10.596647 -12.154306 1.5401056 2.5220287 33.08675 -6.1182137 -13.280536 -9.997268 2.2085109 -3.6597962 2.2682433 -8.417153 12.285301 5.7963724 0.739097 -10.157878 -9.55787 16.335148 25.127306 8.151876 3.4791167 3.8709283 2.9179459 0.89694786 16.366646 -27.215225 -18.74385 -10.870231 1.7679759 -16.141745 -8.804215 -8.802422 11.553175 -2.553005 15.764781 -5.996632 20.845766 -9.959708 -8.890117 1.5889486 12.097481 0.7333925 17.856356 25.033663 -6.836361 -13.194681 12.625139 -5.655738 -7.928078 -0.73623365 -13.8657675 1.0655934 23.09789 1.2434225 2.3908455 -11.704446 18.533028 6.0438185 21.169779 -1.3963717 21.534552 -5.4387383 9.420926 -20.311258 4.4344807 8.884427 8.719243 10.865771	(16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA(4-).
196178	2.3033633 15.68634 -5.123717 -22.80954 0.8151248 -28.017536 -9.715961 10.69138 -14.541495 6.356387 11.224894 -25.255278 -0.16664828 -5.6048956 -6.043319 -11.061099 4.0068765 -0.69513416 -21.112562 11.6182165 -20.595446 -11.099039 -12.191008 -21.47942 -8.629111 5.8544207 10.946971 17.964848 -13.50263 -18.35138 0.819207 -7.6355553 1.5373466 19.24809 10.549147 8.119362 -5.279568 9.697026 1.3797328 22.182705 -9.717417 -1.5673552 -1.6338736 -0.46028274 -27.727 -4.965603 1.288819 4.9316587 -7.9427667 17.245056 14.606384 6.9412484 1.606003 12.000305 11.233006 -1.3022355 8.156967 1.2852069 -5.9225082 -6.7994046 0.21027544 -10.712364 16.20153 11.483272 -14.875675 12.4364805 12.864231 10.533875 -0.13238192 4.2098403 4.2454505 16.528894 -21.031868 0.44328794 -9.318315 -6.258637 -14.33074 3.8940814 9.364373 23.276007 -22.853058 -16.800344 -11.647265 21.92297 14.831099 -13.806829 3.072971 10.149674 24.388899 -3.8659415 -1.6590799 0.7206985 -7.794794 13.518169 -6.3903074 5.341514 -1.4674524 -5.9650307 -13.351371 8.106021 6.4376187 0.9254457 -18.92312 -12.299886 6.863581 -7.2686815 -8.248782 -4.403911 -4.068273 21.896225 -19.169987 -9.954314 -14.723241 7.4817133 11.281969 -12.334068 8.318718 11.574329 9.041374 19.682674 8.287374 -1.3359147 -15.987617 -2.4014032 14.705249 -23.719196 31.277914 30.828318 0.5641999 11.342081 31.252045 0.6142352 -20.883322 22.22932 19.510775 -6.3513775 -3.4603937 -1.0639559 33.06784 3.1017768 -4.5427637 -11.121013 7.7689815 19.984112 25.67589 -26.8836 -8.847963 20.15673 -22.834904 0.22372288 9.189524 -2.0760887 -13.679354 5.351656 -4.458407 -2.412118 21.26279 12.090466 20.637308 -11.375036 -28.369629 0.23652019 -16.337835 -19.087528 6.1215405 -20.820791 36.032486 12.201576 -13.306157 -3.6519713 -11.387059 13.1727915 9.720673 2.4668837 -0.049723968 -13.125123 27.334375 27.17882 -31.636183 -30.88192 19.158945 -3.8281734 -16.167015 7.104173 18.988792 7.3640213 -8.261286 3.5863497 11.046216 19.621315 29.065609 19.746422 8.145158 -13.4050045 -15.661286 4.755582 11.285994 8.855098 6.3380117 -3.1203356 -11.111322 -18.598276 6.6545024 17.174809 -0.31225717 -5.028578 14.948249 10.845039 12.905189 16.349987 4.2106557 3.486473 4.0133896 -7.1023073 11.548457 10.246344 -19.113026 -5.856483 7.4800873 1.5398172 6.810692 -0.3828507 -15.225595 4.38955 -28.023077 1.4484956 -5.472934 0.5332855 -21.143665 13.374924 -2.213454 3.348562 -19.564753 -7.1317964 7.6643014 12.625723 14.647509 0.5006507 -0.0058561675 1.0488443 8.985614 -2.1556427 -6.6519523 -1.4916599 2.6539023 -13.469999 3.0571125 -0.14092806 -11.771634 9.548001 25.308443 10.152618 -2.3686533 13.048899 -9.517404 6.670938 22.477987 -14.758849 4.966326 -7.9530663 3.1915672 -17.176079 -8.552098 0.15637217 0.62796247 -0.030093595 5.7021346 11.347729 19.64539 -5.6849523 -9.798451 0.39001173 7.269952 16.353142 20.9328 -6.8268642 -3.2193148 1.6260186 -9.217812 -6.105487 -20.525885 -6.316451 -3.9945645 5.8167667 19.366447 -6.2636466 1.3418477 0.8225597 11.674953 -5.5428596 25.153608 -5.5657625 18.452131 -9.038033 -4.177 -21.679268 7.7409153 -2.2358484 12.041498 12.455494	Neurotensin (1-8) is an 8 amino acid peptide fragment of neurotensin. It has a role as a human metabolite. It is a tautomer of a neurotensin (1-8) dizwitterion.
71728357	-2.4701746 7.5340285 -0.42679417 -9.178412 0.79330474 -12.459388 -4.9799232 5.020412 -8.096058 2.1132677 6.1635513 -8.0114 0.97309357 1.0201055 1.0727264 -5.1338453 0.12832758 0.037249487 -10.791344 6.6413116 -9.486232 -4.4617195 -2.166009 -9.06679 -1.3110882 0.45666036 2.6313324 5.46519 -4.424997 -8.833028 -2.2506554 -4.460207 2.375626 4.260356 -0.20435657 6.8084908 2.541275 4.5063457 0.9645673 8.916883 -5.661207 2.408816 1.5224415 -2.5271976 -11.048848 -2.751895 4.900817 0.16203105 -4.4042673 6.4169054 9.206425 4.00087 0.78069735 5.2862334 1.7203494 -1.7131006 1.6673449 -2.2911942 -4.0349884 -1.1227211 -0.9289412 -2.7615778 5.80273 4.6191626 -6.091877 7.1110754 2.0482912 1.1952543 -0.6338877 3.267541 0.10008624 7.832691 -7.053706 1.6082182 -4.291336 -0.6056658 -4.473403 2.1283574 1.9228611 9.5167055 -4.9518294 -6.027345 -0.15580574 4.102362 2.1516361 -4.4723744 2.1894855 1.8397483 7.224659 0.46340382 -0.6267238 -4.8879757 -1.7577428 4.8661523 -0.15882438 1.3477906 -0.5705146 -1.1001563 -10.608394 0.5093851 0.20611109 0.7410054 -6.0203147 -7.1411724 2.3585536 -2.492506 -1.4064674 -2.8484375 0.6197901 4.0786276 -5.0977607 -8.475041 -8.719689 -0.5247109 3.8481355 -4.4160414 6.513704 5.8741565 1.9650638 6.7943764 1.1273981 -1.3762275 -7.933058 -1.4747434 9.677353 -8.959272 8.448238 12.532125 0.68516546 -0.20322818 12.479776 2.3415692 -9.390355 6.6137524 8.239282 0.31565264 -5.630511 -6.355317 9.257684 0.6174346 -1.8723625 -1.4662294 2.1107092 8.075763 15.951573 -12.807361 -1.3072236 3.6792662 -8.54102 2.3071194 10.6628685 -6.649175 -11.969879 3.1395938 -2.4420657 1.2586062 7.7606764 2.567178 6.0229683 -8.048052 -8.627324 -0.32242537 -4.7592583 -7.3968153 4.8134995 -7.79417 17.8519 4.1796803 -4.5769453 -2.2047436 -2.8764644 2.3337092 7.2653265 0.7042694 2.395127 -5.864436 14.88878 5.9067073 -14.150203 -11.634908 12.323923 -2.7450185 -8.955976 2.6141968 8.423728 4.9481044 -8.360304 2.8541877 1.571881 4.0346575 12.258561 3.2895136 2.4261355 -7.7332177 -6.4101954 0.09103495 4.851802 3.5606523 0.976688 -3.287176 -5.4273324 -10.953136 1.7458104 5.0983834 0.036291443 -1.5472114 6.1039815 0.95632154 9.228017 6.233687 1.5555294 6.6080947 2.3055956 0.6597769 6.345046 2.8794389 -10.366429 1.5683823 3.935023 -2.3767896 1.3979968 -2.7979932 -8.010338 1.2579042 -12.913499 2.263858 2.7201428 1.3312391 -5.9693527 2.0310926 1.5598378 9.171478 -4.2100916 -3.6373987 -0.09125783 1.9262075 0.9156816 -0.33039224 -0.3841104 0.5134821 3.1388211 -2.5712984 -2.8929024 -0.58321357 1.3597772 -7.0420184 0.6419016 -1.8496255 -8.347792 3.7930222 6.9748373 8.784736 0.8022349 1.6397669 -6.7248425 0.7364061 10.336473 -5.700583 2.6229045 -4.928953 -0.11262807 -7.0852523 -5.1145253 1.7346245 -3.6711533 -1.0298133 1.7040555 3.6117208 5.4077 0.302262 -0.857662 -0.29564855 4.2248063 10.259336 13.466533 -5.477492 0.5118151 4.854264 -4.083901 -1.7842376 -9.585865 -5.769702 -3.8309352 8.288522 8.333502 -1.7946546 6.111134 0.8828987 6.2408586 -2.8548012 10.837728 -0.9005407 7.7117996 -5.1588163 -0.4615327 -6.9841156 2.139247 0.41971868 4.327563 5.692311	Phe-Phe-Asp is a tripeptide composed of two L-phenylalanine units and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-aspartic acid.
5460931	-1.0639452 3.897116 -0.7868349 -1.3720968 -2.8057413 -4.627396 -2.231924 0.8764854 -3.2052333 1.6901227 3.7233763 -4.7932687 -0.20472854 2.1756735 -0.40698627 -0.8348815 -0.4358433 -0.5617407 -7.284831 2.2132182 -3.7887368 -3.2921693 -1.599747 -2.3100476 -3.2016363 2.085982 0.97912663 3.5240028 -1.1499844 -3.1629083 0.8976581 -2.3252523 -1.0831437 2.7240326 4.677603 3.109706 -0.9898563 1.4875548 -1.4289088 2.5275896 -1.025992 -1.7109487 -1.6370136 -0.9195512 -3.194819 1.2289023 0.65624505 0.968377 -1.3286291 2.6016707 3.117506 1.024671 0.9530868 0.7327251 1.2533419 0.59081286 1.1207913 0.9995152 -0.95789254 -2.3568077 -1.0723222 -3.7553942 3.1727197 4.074862 -1.769494 0.79023635 3.0966518 1.8363434 -0.8581106 -1.324434 1.2666341 3.5240703 -2.7979882 -0.30615866 -1.3448936 0.66500413 -2.185745 1.772759 0.7393491 3.478505 -2.9441078 -1.0445622 0.6608836 2.5646124 1.4194872 -2.7833438 1.6724513 0.35101742 3.8059106 -0.6745858 -0.81736636 -1.3611699 0.21078128 0.2559206 -0.29544562 2.7538338 -0.24021405 0.7903658 -1.5449215 0.44222575 2.735152 0.20602027 -1.8499095 -2.1624024 0.37236306 -1.8863597 -1.8423107 2.7845917 -0.20910388 -0.063763894 -1.7472755 -3.755189 -4.0726023 -0.7226004 1.1734965 -0.33720684 -1.1023581 2.509017 1.7185366 3.0946715 1.1117305 1.4459252 -2.6707013 0.9331219 0.8334362 -3.396168 3.8607457 4.6830363 -2.2192807 -0.11784731 3.9009385 0.71198374 -2.5287929 0.6697273 3.0344973 -2.0880198 -0.72523373 -0.13797244 5.135014 -0.07620835 -0.78043824 -0.8335643 -0.02079206 3.0770173 3.6083598 -4.3990126 -0.41067556 2.1434712 -1.8881054 -0.57693845 0.7949233 -0.8739828 -5.4317408 1.6681783 1.1463695 0.6774683 2.0119169 2.4438848 2.7047741 -1.97339 -2.150058 1.9219334 -0.18164486 -2.6939175 1.7584691 -0.40860653 3.4546711 1.1185826 0.15269165 0.19469535 -1.6647829 4.2694654 0.20642191 -0.7897897 -1.9077042 -0.27195555 4.8605804 2.9648263 -2.676388 -4.9793534 0.060614675 -0.77832466 -3.4901607 0.3856465 2.823566 0.4992227 -0.6869648 -0.3124065 2.6837475 1.9524057 1.8811853 3.3588214 1.1862798 -2.177961 0.8319879 1.5368905 1.8616474 1.2097336 0.61920005 -0.5685338 -0.24605535 0.70293355 1.7632346 0.36042976 2.5068254 0.24263069 0.34333423 -0.3232842 2.4027834 -0.59074104 2.935169 -0.13948935 0.45688245 0.35934046 -0.5023196 1.1197885 -0.23920605 0.652786 2.050097 -0.9883265 -1.2363558 0.57428813 -0.39439353 1.6009347 -4.0476775 0.642208 -2.710548 0.55543965 -3.1993957 3.1206293 0.09841338 1.7642237 -1.118537 -0.58501124 3.0470128 -1.7467532 1.4752748 -1.3145416 -1.735631 -2.405617 -1.5571738 0.22421686 1.4222981 -1.3362778 2.7518516 0.6393606 -2.6986434 -0.90978676 -1.8659568 1.6891506 2.8337913 1.2846642 0.45015365 3.5231545 0.3555362 -0.9337718 2.0925536 -1.3278308 -0.515162 1.8676019 1.1087105 -1.8662161 -0.9743218 -0.9693388 0.8347853 1.6626369 3.7841952 0.56230164 3.334598 -1.3815688 -0.46936205 -1.2328584 -2.3484707 -0.78580594 3.5636632 2.4354637 0.68253046 -0.34309793 1.0127553 -0.88546836 -2.1108756 0.30834854 -0.8055484 2.278555 4.58513 -0.5051802 -1.7716016 1.0694954 3.0651603 1.7005385 2.3754466 -0.467781 3.186022 -4.020233 -1.6577451 -2.9617996 -1.8616967 1.034059 1.3771324 0.5298235	Acosamine is a trideoxyhexose carrying a single amino substituent at position 3 and deoxygenated at positions 2, 3 and 6. It is an amino monosaccharide and a trideoxyhexose derivative.
132574557	5.2503333 5.507467 2.3029726 -3.9001439 -7.0493655 -10.725661 -2.2171087 -0.6702839 8.521577 12.645768 9.782298 -9.812475 -6.334967 16.566782 6.1957035 -2.0429301 20.44363 -7.067471 -22.350256 6.602147 -6.136918 -18.32403 -11.712452 -4.096655 -15.491509 2.5823982 1.270535 23.493511 -0.06511023 -9.728383 3.2833428 4.6580343 0.73796123 10.975354 21.431038 0.17494226 -1.5165274 9.401407 -4.5515127 -1.1833667 -10.122973 4.59892 13.255983 -5.885146 -5.377279 -0.47126392 2.354061 2.2141807 -1.2428436 14.902375 9.590302 -8.0188675 11.203433 0.7519313 10.038726 11.389094 -2.483838 11.425491 -3.0283988 -4.7278967 11.597379 -13.003342 -0.7938669 18.596909 -7.2790065 -3.9223773 5.566897 4.1264873 4.925819 -8.33417 -6.613858 3.949653 -15.153842 2.8706937 5.389083 -6.880006 -7.3718796 16.132578 4.042144 1.8271258 -7.9428854 -3.3031683 -3.948739 10.500166 5.561578 -6.9488873 9.900155 -5.033183 14.676025 -5.014065 4.9454036 -3.3795242 -1.6237828 3.4999096 -0.7260533 3.3901372 4.8512278 6.913611 -2.8240469 -4.3438473 7.2922587 -9.909803 -12.2688465 2.4356334 8.442646 10.146882 -8.546765 -6.134179 -2.0650682 13.080734 -13.338189 8.823728 4.150603 -4.593805 11.466266 -11.945265 -3.6243696 1.0809894 11.783326 15.149639 8.762588 6.6758475 -5.089639 -2.8990407 10.4656315 -23.672314 17.45876 8.265623 -10.873208 15.534858 1.8613596 1.4631143 -17.173393 10.215216 18.93638 6.3135653 6.5518804 4.4955053 20.672844 14.673859 -14.457172 -0.33170277 3.7503252 8.626096 12.37016 -16.059473 -12.405662 13.581401 -14.833126 1.3648078 -3.319447 -2.3482451 -13.978296 8.680691 7.3908844 1.2639607 11.804445 12.069072 20.933924 -7.702204 -15.136204 4.2424273 -10.568676 -7.569852 -13.059417 0.31316358 22.740374 8.546754 -11.171629 -4.3166094 6.7846045 14.888142 2.8428466 0.4937489 -5.9550657 -5.1758823 6.0837173 15.127157 -5.0661936 1.6567383 -8.724203 5.441786 -12.556666 0.123042025 7.9022655 -0.68417996 -3.7902713 -2.8195734 3.987854 1.3248117 10.534622 9.892713 6.7353234 -5.6890717 8.246414 6.6960216 8.780755 -2.3000944 3.6578124 7.118464 4.760354 4.267384 8.805792 14.896093 5.4281087 3.9653902 4.0667515 -2.125042 2.5408034 8.769483 0.25460088 -0.7634759 -11.633024 -11.688775 1.2432493 6.2010965 0.9049611 -1.6845938 5.6246796 0.5058305 5.9649677 -4.8006463 -6.7123275 3.896345 -2.1792736 -12.644358 -9.513273 3.8157213 4.0004086 10.42946 -1.2525337 1.9115732 5.159168 -3.0949547 0.48305118 3.9263544 10.114583 -1.3189659 -10.116337 -15.339483 -7.7181945 0.9725965 -5.387752 0.28942862 -3.5234637 2.3098094 -1.2105935 3.8678281 -6.545145 -4.88036 2.7468112 4.1920414 -4.031256 5.789651 3.2188559 13.436363 6.108862 -11.934904 -1.8922452 2.3397994 -12.841302 -0.48028132 -5.881479 -1.322374 -3.462594 -5.7460504 7.0610714 1.1990905 10.6109915 -4.175135 -1.4075572 -3.5801733 -3.1644473 10.596038 15.34759 6.6882024 -5.9171953 -0.6172919 0.95900685 -4.258377 -14.351509 -2.3232315 -2.0908008 -1.6963631 3.4464774 -10.230646 -17.554893 -3.4646108 18.912392 9.754749 8.636548 -3.2380219 23.954412 2.3307533 -3.7285144 -21.392353 0.9423542 -1.3917155 6.5383124 8.297803	(20S)-20-O-(beta-D-glucosyl)-3-hydroxydammarene is a tetracyclic triterpenoid that is dammarenediol-II where the hydrogen of the hydroxy group at position 20 is replaced by a beta-D-glucoside. It is a beta-D-glucoside, a 3beta-hydroxy steroid, a tetracyclic triterpenoid, a monosaccharide derivative and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a dammarenediol-II. It derives from a hydride of a dammarane.
14018770	-3.0838394 2.34493 -0.85655445 -3.0835772 0.22373445 -8.477795 -8.147168 2.5214105 -0.8808619 2.235052 7.9197645 -9.328928 0.010956493 11.6400795 6.6231985 -1.7927847 4.4007683 1.7240919 -12.216711 4.94234 -3.0096269 -5.674864 -1.5490011 -6.507684 -0.91827047 -0.06978114 -3.3999028 11.477975 -2.855493 -3.5330386 2.450249 -3.6808152 4.2536626 4.2183065 1.4077171 5.018486 -0.37485 5.5770698 0.6201702 -2.8581362 -2.913383 3.1503785 0.3497438 -7.0370693 2.4840436 -5.9002304 8.75339 -5.341587 1.9955832 7.1632953 7.5814114 -2.2884052 5.3146124 4.935144 0.5993036 0.46095413 -6.3961506 -3.7544122 -3.918204 -1.4622306 -2.4203353 -4.900021 -3.8177638 5.8041196 1.3263443 -0.35642362 2.6210597 -0.3305713 2.0599258 2.8696704 2.671644 -1.8845361 -1.1370908 2.15015 -2.9088821 -1.5047187 -8.977745 13.70018 7.912345 6.166346 -1.4336078 -4.1076455 2.1813514 0.9877343 1.9137566 -1.5437708 0.6080847 -3.7258964 14.21301 -4.799458 -3.0161378 -4.973436 -0.44171616 -2.0700743 0.3343153 0.259758 2.406977 0.04002621 -1.8674315 0.6840844 0.45840767 -7.1835046 -6.899135 -4.6497326 2.6951196 3.9313269 1.0081115 -6.9124627 4.295994 3.88485 -4.704925 -0.48543012 -5.7198195 -0.112901405 9.754967 -4.208911 0.021740705 0.41569847 4.5419965 8.29897 5.393925 0.76643693 -3.6317008 -0.93669015 8.676415 -12.457356 7.383766 9.612778 -3.6170523 3.5954092 4.202709 1.1871881 -9.33677 3.2320976 11.94595 6.7915225 -1.0960023 -2.669906 6.210095 8.435849 -4.140335 -1.4871886 -1.9306316 5.229885 10.326495 -10.310077 -1.3657997 1.8964294 -9.461884 0.7146626 7.379691 -2.7050788 -13.123185 2.5370138 -3.4641666 3.3329535 6.583894 1.4599533 4.0401726 -8.40087 -6.3704023 0.2711556 -2.2229934 -6.057029 10.637176 -3.2088869 10.3578 6.691173 -4.2314224 -2.3710663 2.932521 5.3422766 6.022625 -1.0398195 0.813844 -2.2795906 7.409376 4.1178155 -6.7885466 -0.09262599 3.839442 -0.48847887 -9.640096 -3.1619995 4.4625874 1.1816494 -6.4055963 4.5253043 1.1818098 2.715366 6.4335747 -1.3563365 0.1754083 0.90159154 -4.6090965 -2.7276561 4.886539 0.282387 -0.12458809 -0.63244003 -0.12308158 -6.4450607 1.8997133 4.7632947 -0.3143018 -0.74302423 -1.3483925 -0.78594786 3.9351208 3.561195 -2.8428512 3.9362664 2.459585 -4.2914934 4.706412 3.8763347 -1.3952315 4.366637 -1.4908584 -1.3142397 4.2327476 -7.2759967 -9.506977 -3.0836616 -8.039929 -0.801959 6.7551565 -2.7956476 1.5118235 -3.8698556 4.0235896 9.343014 3.4481096 -3.972735 -2.3497722 1.5057591 -0.28390157 2.8383238 -2.486348 -2.0348237 1.7798234 -7.203188 -6.5913916 -0.07152584 1.5278947 -2.7413216 6.1301193 0.45535007 -6.728882 0.80956227 2.6980996 6.9383993 7.5989304 1.0307176 -5.5115757 -0.759109 4.277269 -5.6166124 -0.56208634 -9.526292 -0.42992163 -6.093382 -4.4327874 4.152521 -7.667815 0.388102 -4.581476 0.6064517 1.2661306 5.052191 1.1768285 -5.569758 1.9378233 10.035498 12.719824 -3.0251832 2.085215 4.33596 1.221457 -0.17638889 -11.825508 -6.1314073 -6.7738957 8.603075 7.3168 -4.025848 4.1895576 -2.2012014 8.83721 1.2151151 2.9584208 1.7523052 8.852809 -3.973024 5.059236 -7.071318 -0.13566864 -2.8587017 1.7654105 7.253061	Egonol acetate is an acetate ester of egonol isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, an acetate ester, a member of benzodioxoles and an aromatic ether. It derives from an egonol. It derives from a hydride of a 1-benzofuran.
70678712	-2.7325616 6.8194747 2.0655363 1.5859174 1.5205135 -23.84471 1.0909163 0.48571438 12.067069 4.6785245 2.6366854 -7.10809 -9.957707 9.253901 8.3236265 -5.1311035 3.049817 -7.396488 -26.026352 12.9696455 -9.157768 -13.682897 -9.164009 -5.8313107 -8.57476 0.2805525 0.5514363 7.208637 -2.8986688 -3.7984767 -0.56625545 -0.7645269 2.0091796 11.063252 14.656377 1.9656821 -6.046046 11.1670685 0.29777092 -2.4189413 -10.301083 4.049748 0.46226904 3.8781083 -5.1516037 -0.11021904 2.329976 3.2002766 -2.6602871 21.274435 6.148137 0.043708622 12.04746 3.5986288 11.2420845 3.663311 -7.7465634 9.293957 -4.788695 -3.841925 5.780738 -7.0900474 -0.6455651 5.3450646 -8.976616 0.10680866 4.136723 4.0679812 0.92670095 -5.9761505 2.7949517 1.79296 -5.465831 4.0090957 -0.148001 -7.948359 -17.196716 14.493285 2.232195 6.2340674 -4.0876884 -7.935757 -4.4506574 3.737479 3.1780977 -2.2427702 3.8099792 4.082123 8.371303 -2.8974755 -0.41251516 -1.645892 -3.7331254 3.595547 -0.37389752 -4.504124 12.757133 -0.42779958 -0.57000566 -1.1379848 2.9849298 0.84228075 -14.714926 1.7184073 8.907118 3.8470323 -2.061018 -0.7545821 3.0392852 3.1193037 -12.772498 5.833185 5.7531476 -3.7008002 12.652458 -6.7307377 -3.0613055 5.758844 7.5069523 11.773026 11.309947 2.9700766 -13.159961 -8.185014 7.707899 -16.907677 16.627268 4.9014378 -10.732234 7.8317738 0.91829836 1.2117378 -8.376208 15.607409 18.138601 3.9798155 9.719373 -4.5589623 11.942104 12.329569 -9.846366 0.008817236 3.2149377 1.4376771 23.787163 -4.5739875 -9.621384 15.057533 -9.816463 1.146479 11.248571 -0.2291905 -3.6143618 -0.6398943 -0.22700274 7.619161 16.66484 6.911428 17.389517 -2.543058 -14.924737 1.562309 -10.161956 2.9787197 4.5450397 -2.9644802 26.539387 5.0486546 -11.317718 -1.9141827 11.247859 11.502022 8.974536 -2.4644408 -3.3841853 3.3026028 14.030821 13.259101 -2.0332384 -1.1528835 -10.2988405 7.875189 -10.043411 0.3586666 2.7234185 -0.1878968 4.0423274 -6.956457 4.1854863 -0.9551391 7.6071625 7.5453753 5.0992327 8.543665 0.898904 3.7519417 5.0884533 1.5797331 0.067846276 0.69859844 -1.7835208 -6.297067 9.063352 13.601214 6.9297633 2.1477838 -3.063027 1.2740295 0.8791214 10.81228 -0.7038299 -2.4453745 -8.915497 -2.9538062 -3.2110336 7.3761377 -1.0138685 -2.1354966 2.0483031 -7.173843 -5.5940003 -2.275974 -3.3433015 9.444198 -2.7327552 -12.065315 -8.4667635 5.494519 6.7179294 4.8068624 1.259983 6.9337974 3.8463254 3.790666 -2.906336 0.47342104 13.247298 -0.09274685 -16.024666 -6.3308983 -3.6347742 -3.0613992 -1.1887424 0.15538357 5.72373 3.002955 5.356797 -9.263104 -3.7462344 -3.2189713 1.7585316 5.115556 -4.710214 4.9654107 3.254791 7.4006653 -0.16796693 -14.524463 -5.9314303 3.2564049 -5.6177244 -6.06817 4.678007 0.2728218 1.1188818 -7.531524 6.0758505 5.597618 6.385433 1.8361455 1.1346644 -1.1973901 -0.25444135 4.6032667 17.29295 12.155382 -0.40499365 -8.0333805 9.231471 3.0053387 -1.6114876 -4.3991604 0.04986067 3.9522972 13.596828 -11.34416 -1.6860315 -4.989514 14.507537 4.5708313 7.565082 -8.412736 18.49292 -2.4900348 3.0848577 -12.624692 -3.1807914 -4.0960546 10.496105 4.2913265	Beta-D-Galp3S-(1->4)-beta-D-Glcp6S is a glycosylglucose derivative that is beta-lactose bearing two sulfo substituents at position 3 of the galactosyl residue and position 6 of the glucose. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate. It derives from a beta-lactose.
71728380	4.4296155 18.795855 1.4115208 -0.96262974 4.909252 -25.614563 -6.3310328 11.25074 13.478626 10.141916 6.9232035 -14.458413 -6.126246 15.498832 7.899194 -3.908374 6.6648364 -3.5036411 -29.672981 13.435796 -11.856769 -14.491406 -21.072096 -6.7764263 -13.172714 2.2855306 -2.2134507 11.763969 -0.99168926 -12.106793 2.584636 2.4378355 5.325177 8.042432 19.702902 -0.46217704 1.9997419 12.104614 3.6648715 -5.1648297 -12.68408 7.386794 -1.1442986 -4.2465215 -10.041228 -0.38313004 4.4907765 0.7274063 -1.345871 10.416041 16.161127 -7.0088754 9.534892 6.43019 15.003293 -3.9194915 -4.442044 -1.8274217 -9.484922 -7.8707366 5.0403624 -8.226965 4.542337 9.459625 -8.556142 0.5591289 2.4221234 4.342134 1.6516817 0.58926326 1.8692706 4.8978066 -15.439462 4.911967 0.35682642 -0.56392837 -15.978281 12.783921 3.3474708 5.8371186 -5.0245795 -8.830196 0.41245112 6.5167522 0.011380017 -1.9473779 14.440407 2.291525 11.072272 -10.915373 -3.09665 -3.9402547 4.7339964 0.29417098 -6.344099 -1.9277812 10.895092 -1.9518287 0.31805235 -4.04988 7.2375774 1.65475 -16.56986 0.76428443 8.055472 -0.7182241 6.107516 -2.550129 3.2486143 12.729425 -9.26505 0.86077964 -2.924278 -3.8570082 19.928074 -6.2623596 -1.084861 1.6184467 17.157799 10.006341 13.828009 -1.6828969 -23.043077 0.17935209 11.120369 -19.253048 26.882156 10.652409 -6.1447363 15.29616 5.733608 6.679351 -17.16188 17.112242 29.891998 4.1482353 10.28077 -0.18708849 19.30151 18.501759 0.5847764 -3.2895467 5.0067005 9.835039 23.807806 -11.36483 -6.3590965 23.137802 -19.72608 3.7645772 15.715578 0.4950508 -23.799057 0.4083562 -3.5718105 5.861506 20.416817 15.819808 18.436338 -8.805253 -12.359392 -1.005086 -19.589235 -4.764077 5.691892 -11.914222 33.445286 8.247047 -11.205689 -3.8960006 6.864529 4.6771307 15.204174 -6.7807717 0.9630206 -2.3847404 12.690164 5.73054 5.35627 5.2899594 -5.50365 0.8851908 -6.654217 -7.159769 11.364731 -5.0707417 -0.61470294 -6.550996 -0.8968148 -6.7943683 16.140625 4.055928 2.1055713 0.52639604 -5.2900314 6.9787216 0.21099254 -6.614214 -2.6430023 -0.010546811 -0.932118 -8.974627 8.846825 15.73154 7.12913 4.3741364 2.0059054 -7.95733 9.116173 13.205939 4.484602 3.970744 -3.470932 6.598409 -2.9554267 11.887856 1.0242636 6.748085 7.020757 -7.149667 -1.7321724 -16.71935 -6.034473 4.6913533 -8.359098 -12.044735 -6.7986975 -4.521903 6.1261134 -4.4923196 0.5180454 9.13327 1.4521568 -1.4788594 -2.7858694 2.0218987 13.250067 -2.2554703 -6.0308843 -7.3155107 -0.103293754 -8.171747 -6.7718077 -1.2355998 7.7610226 -2.5312057 1.4424009 -7.0958977 -2.446312 -6.001712 8.317513 8.321739 3.937812 2.3599708 4.0907617 13.490636 -1.2618256 -20.57553 -7.285118 -2.590095 -8.6721525 -6.156501 -2.6535194 1.8141663 0.04645641 -5.1365833 4.437347 4.0865936 2.6548085 0.2762366 1.4505742 6.4135756 7.5205965 -3.1409035 20.145147 6.387871 2.765691 -9.606636 0.003334999 5.5612946 3.5950215 -7.879742 -3.6182945 -0.4857868 6.909628 -15.258593 -2.9529192 -8.150863 6.484727 -4.003023 5.3141675 -4.4701285 15.301034 -5.1676435 3.692172 -14.00684 -3.5048285 1.0390352 2.496884 6.798841	AcNADH is a dinucleotide that is NADH with the amide group om the nictotinamide ring replaced with an acetyl group. It has a role as a metabolite. It derives from a NADH.
5460986	3.2157052 3.380725 2.0460346 -6.7793117 0.5465355 -3.8407805 -2.8988488 5.1244226 -5.8050394 4.351069 5.772264 -6.765613 2.1538687 -2.7177298 -1.7687114 -4.8075776 -0.33070838 5.4685535 -7.6695447 -0.90604174 -4.482699 -3.0990193 -0.13208856 -11.997271 -2.277848 7.387198 1.1415313 8.627369 -5.1175175 -5.579812 -0.25677955 -5.613211 -0.6684681 5.565504 7.2728367 5.3673606 -3.8462512 12.512891 -1.9119823 7.7059946 -1.500244 -9.107998 -0.09312472 -1.6416081 -8.963351 1.3399326 -2.159075 2.356253 -1.3877692 4.6720605 6.8898997 3.5946808 6.3984303 6.1452184 3.6851096 -6.6509566 1.298399 -1.8704937 0.68923724 -2.918938 -0.87885576 -9.36041 -0.31397134 11.141625 5.7431235 0.57899964 -0.3924247 -1.6580912 4.004075 -3.927857 1.0443275 -1.8214923 -4.5145555 3.9398355 -2.552034 0.7173066 -0.84107274 5.118022 1.6820964 0.80365455 -5.611864 -1.9920046 0.6627401 6.7431617 1.6156774 -0.14954734 1.5519164 2.8441086 9.513786 -5.740311 2.0867815 6.6720543 5.8527913 -1.580055 -0.39600906 -1.1095861 1.0972595 0.050811224 4.6074085 6.184792 4.6582794 3.4718304 -4.799721 -0.877107 -8.746641 5.487328 1.5230824 0.47759938 4.3052197 7.7820554 -4.390176 5.2585444 -8.501845 -2.02278 0.5079453 -0.23456782 -1.4171228 3.3974154 5.815022 8.94574 11.915924 2.3788197 -3.8669796 -0.52428544 3.7729564 -14.24774 6.033992 10.141099 0.35967466 6.2167773 10.689685 -7.6446867 -3.5445147 2.9083052 5.989059 -2.5821502 4.6185455 1.8904339 12.53028 0.15009284 -5.708316 1.4021618 0.79057765 5.0643673 9.354995 -14.065246 -4.39648 9.530942 -7.4095874 0.86329603 1.4160684 -0.49429598 -7.4057627 2.121479 -4.261337 2.8495464 4.594509 8.807358 13.206786 -0.73107684 -10.364207 3.4614997 -4.3594694 -6.958618 7.3932853 0.048595197 3.6292007 9.205972 -4.483784 7.030116 3.2873294 7.393142 -1.2570802 1.7695369 -1.755705 -0.3509912 11.551355 4.0275536 -9.769829 -10.977316 2.0207644 1.8478681 -3.9419215 1.3180717 6.7213397 3.7344384 -2.9182458 0.5770447 4.5833697 8.614933 2.2720969 12.236278 -2.7100222 -0.6795281 -1.1981845 2.3634288 1.9086783 6.2834635 5.082572 1.3253676 -6.1855345 -0.2833862 3.2758703 3.2132099 1.1675509 -7.2938976 1.098728 -0.17375219 0.92955285 0.33463746 -4.761909 0.03202611 5.126659 -9.230583 2.0729954 -3.0786562 -5.9588404 -3.4708223 7.485723 -3.1882734 -3.118405 6.354025 -5.4702215 4.712327 -16.874163 2.3654513 -4.2535605 -0.36777645 -6.2762127 6.0653105 0.38784605 1.5252396 -4.6821017 -4.258897 1.3662937 0.5046929 10.6671295 -1.029829 -3.7833333 0.08307842 -0.9018283 -2.74981 2.4293606 -2.3066196 2.4687245 3.271426 2.0605452 -1.026749 -4.153726 7.9786205 6.631789 -1.0420064 -1.58259 2.3993776 1.7271305 -3.0553207 7.019149 -6.38934 -6.6672363 -5.220416 2.4459174 -5.480106 -1.2241226 -3.8240914 4.2380013 0.9966 1.1905485 -6.183822 7.555132 -2.886245 -5.4964404 -3.2360702 2.599053 3.497766 -0.5866802 10.17721 -2.3353457 -2.630012 5.843388 -4.827705 -5.9110518 0.4155084 -3.363717 -2.920304 7.8865848 4.5486217 1.7673447 -1.8726193 6.062174 5.9444833 8.4462185 2.9188108 4.9251804 -0.22183572 3.232397 -5.3912888 5.0643954 0.28324237 3.9585536 4.3609505	Gadelaidate is an unsaturated fatty acid anion that is the conjugate base of gadelaidic acid, arising from deprotonation of the carboxy group. It is an unsaturated fatty acid anion, an icosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a gadelaidic acid.
196827	3.409817 7.366048 -4.250658 -1.4417362 -8.181821 -5.2343583 -5.00037 0.79009974 3.2851732 7.317297 4.7227488 -2.8484612 0.47983232 10.384816 -0.49970895 -0.5274991 10.670477 -2.0964775 -11.762954 5.1432467 -2.4812045 -9.416884 -8.67003 -2.0400438 -7.9061894 -3.1687632 1.5455037 13.294897 1.0041668 -4.809455 1.4815776 -3.1912947 -1.6088763 6.0377607 10.627847 -0.9597927 -0.40277892 5.3996496 -0.6623085 -1.7796346 -2.9019165 6.300618 7.26169 -3.1489582 -2.9287992 -7.5477877 0.31557316 -1.459006 -0.40080464 4.954935 9.234367 -5.014815 4.899398 2.836985 5.1240625 3.747276 -2.2936752 2.4515963 -1.9562329 0.38671827 3.7886236 -2.1452913 -3.7024508 12.088053 -4.6040764 2.4305768 5.8003297 3.1750164 5.0635095 -1.1923373 -0.6074912 3.7984586 -6.64077 0.31287926 2.6583319 -2.566086 -9.837562 9.613995 5.574444 7.245332 -8.24022 -3.1247206 1.8355393 8.094202 2.52634 -6.436174 2.701253 -4.649762 11.730989 -4.95225 -0.685902 1.4419662 -1.8857043 4.5141973 -5.902644 1.4119571 5.0080886 -1.8422343 -1.3286978 -4.976056 4.6211457 -7.5304275 -9.382471 -2.0481806 3.7465525 3.6644819 -4.6156464 -7.3344965 -2.6361794 6.653045 -4.1046023 -0.49940452 -0.06279589 -0.46854657 5.4726343 -4.0473366 -0.8063034 -0.016290672 7.4584002 5.1347833 0.17819588 0.86323977 -2.496459 -3.7395024 5.0572987 -10.889715 10.556701 3.4231703 -2.9125154 7.703748 4.157633 0.8134727 -13.047363 6.2511096 12.510232 1.8115346 3.6256108 4.029936 9.156234 9.39819 -2.3676112 -2.8335626 -2.908592 5.705203 6.381591 -6.4327674 -4.659577 7.028693 -7.183322 -0.6454627 -1.6827649 0.38021126 -11.023283 3.931178 5.56353 -2.3686626 6.7708616 6.240132 6.119594 -5.7053814 -9.910319 3.1149192 -4.3825245 -4.5025444 -5.914953 -2.8284578 12.14963 7.488153 -10.06457 -2.1843548 -0.038516134 5.8530316 2.1638398 2.152953 -2.4345744 -3.390514 4.016691 8.483203 1.0559136 2.815102 0.32520106 2.5615246 -7.159771 -0.6790867 2.5775766 -2.5874944 -8.638118 1.644187 4.3485727 0.63847804 6.6195626 6.198966 3.6947703 -2.4544408 1.1882539 1.2344453 7.993303 0.19485193 2.4926608 5.447724 -0.8120735 -3.1521738 3.3338325 8.877338 2.1561089 1.6897964 4.196745 -3.0448635 4.3463063 4.9066963 2.826384 -0.26869497 -1.9574821 -6.357442 1.811048 3.6903033 -0.21830341 -4.0427947 2.4438634 2.2260294 2.3906732 -1.2959586 -3.6309223 3.91046 -6.5343246 -2.8029363 -3.3680844 1.2206726 -0.92814434 3.9155476 2.844766 1.7444166 4.9774027 -3.174275 1.8621845 3.9824193 4.067202 -1.067204 -4.0103045 -7.280244 -2.1670516 -2.3512378 -4.332026 -0.7530583 -2.7938046 -3.7428696 1.4475242 1.4053901 -4.0976663 -6.02742 5.2408605 3.799417 -2.0729253 2.1253214 1.0668869 4.9546437 4.81616 -5.4727163 0.71914035 0.16785133 -4.976788 -1.5417056 -4.4921355 -4.324972 -8.04228 -1.6463094 1.0825144 -0.49012434 4.6499047 -0.48456553 -2.5898943 -2.2540889 0.12108015 7.1974573 4.3708377 -4.1507974 -0.61894083 1.030788 -0.9580165 -4.3676486 -13.933301 -3.6219447 -3.4318142 3.94832 -0.10013181 -7.5281787 -7.6053987 -2.4290771 6.5778112 2.3419104 3.3398511 -3.1329715 12.574343 1.0419588 -1.1495929 -12.06032 3.7352612 -3.7890239 -0.27090257 7.7650127	Lychnostatin 2 is a germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a cyclic ketone and a germacranolide.
174073	-0.5293993 5.0367656 -0.97122514 -3.0379744 -0.53688174 -5.475458 -3.093001 3.2470303 -1.2681949 2.4315357 2.5147011 -3.5911007 -0.24722004 1.7735198 1.4939258 -1.3147764 2.3118763 1.2305838 -5.3825502 2.9228258 -2.7798204 -2.5169559 -0.6188138 -5.692009 -0.04262106 -0.90136486 -0.3554786 4.990689 -2.521658 -4.351843 -0.42305326 -2.2066863 1.5922338 3.017102 1.4885132 3.533688 1.1702694 3.532693 -0.12588602 2.0417717 -2.5914629 2.8670328 0.8274533 -3.205351 -1.9509386 -1.0314194 3.1320202 0.26555943 -1.8045869 3.7105882 4.7808614 0.03902729 1.7004094 2.2007046 0.9419667 -2.06789 -1.8488077 -3.208382 -1.1880864 -0.13152206 -0.19412906 -1.8432935 0.118726924 1.6609592 -1.7272758 2.1890264 0.77345574 -0.7986116 0.5014061 1.8235806 0.97316694 1.5709268 -1.9433552 1.4862003 -2.3185987 -1.5176731 -4.7165504 3.4493728 2.710546 3.6366508 -0.36402047 -3.709884 0.25512427 -0.15891309 -0.19263437 -1.4472178 -0.22738667 1.1437228 5.0346923 -0.9205577 -0.9303059 -2.0987659 0.3749836 2.2901824 0.6279786 -0.59605557 1.763436 -2.0940971 -3.3125377 -0.35594165 -0.94329005 -1.0007813 -3.6463995 -2.1652153 0.5476565 0.048116073 -0.26133797 -2.7168202 0.38525954 2.743007 -1.1191598 -1.9293882 -3.3961134 -1.268878 4.1157146 -1.8287475 2.7057989 2.5765033 0.28773308 4.065845 1.1873834 -0.7358498 -3.5325065 -1.5312519 3.2056541 -3.5845048 4.751131 4.112826 -0.2251718 2.2821512 3.8838196 1.1251972 -5.531712 3.1861863 3.8290694 2.9578257 -1.7954153 -1.6659743 4.7514896 4.014919 -2.3333797 0.16544223 -0.78147244 1.6477022 6.3503356 -6.040653 -2.1686454 3.6659005 -4.3929586 2.7357278 5.0628095 -2.0690527 -4.9398894 1.2618158 -0.472543 1.3183231 4.6475344 1.6745864 4.08487 -3.4774477 -3.681058 -1.4008894 -2.0291138 -2.2259104 3.4352555 -2.7268376 7.5620546 3.0819619 -5.096202 -0.26918745 2.3301482 1.065278 3.647665 0.21469684 0.32611698 -1.400857 5.217886 3.0890086 -3.8002133 -2.1154816 3.5733016 -1.5118133 -5.051642 -0.10778108 1.629407 0.9734272 -3.2275832 1.5540748 -0.5731381 0.57868123 4.9500856 0.6414531 0.3739301 0.55641973 -3.3058927 -0.9000848 3.8560214 1.497017 0.067504324 -0.40479803 -3.6258738 -4.785962 0.6703763 4.720809 0.6023289 0.63620204 2.0753188 -0.41098073 3.3936515 3.4607282 -1.3212134 2.7308521 1.3785572 -1.9118401 2.798355 1.3368344 -3.198298 0.5998415 3.2418823 -1.6801679 1.0490836 -1.15402 -6.1005774 0.9352113 -5.6093946 0.49282193 1.1430571 1.5616668 0.82448703 -1.1183283 1.8531744 5.375889 -1.0390824 -2.1252084 -1.4392562 0.8997949 0.9771836 0.41776192 -1.56184 -0.4803974 0.71939653 -1.5731277 -1.5248535 0.4283612 -0.37826115 -2.9843924 2.9013503 1.0869266 -3.0713947 1.6406804 3.992269 3.124914 1.9780884 -0.76193106 -2.0981383 -0.3042387 2.6765277 -3.1832876 0.24893704 -3.6188562 -0.9689945 -2.7518039 -2.633971 -0.2874554 -1.8849711 -0.9898371 0.19800818 0.4758448 1.0402888 -0.09642192 0.051814094 -0.34838408 2.1514163 4.777279 6.568014 -0.20461242 0.04010409 0.23054716 -0.61826646 0.97701645 -4.156418 -2.9849463 -1.1157254 2.0432243 2.7017431 -2.5744078 2.4203203 -1.2184303 2.798045 0.17128149 2.5427523 0.756768 4.7122126 -1.9030864 1.6816926 -4.0172377 1.5057122 -0.7237978 2.8461614 4.9727397	4-[(2-hydroxyethoxy)carbonyl]benzoic acid is a dicarboxylic acid monoester that resulting from the formal condensation of one of the carboxy groups of terephthalic acid with one of the hydroxy groups of ethylene glycol. It derives from a terephthalic acid and an ethylene glycol. It is a conjugate acid of a 4-[(2-hydroxyethoxy)carbonyl]benzoate.
11865405	1.8324195 5.3695908 -0.31018218 0.3761139 3.1806364 -4.593984 -7.7348413 0.300208 -2.9558103 3.8441312 3.5383313 -3.731687 1.6476747 7.496497 3.1457133 1.1183352 5.3680778 1.2045826 -6.3969955 5.653426 -4.5516725 -1.2710023 -4.9083962 -7.059292 -1.5660341 1.999749 -1.0280745 8.980961 -3.2036166 -3.8298283 -0.47924507 -1.364977 1.2222908 4.5197263 5.1254797 -0.44690144 -0.9678626 5.5255404 -1.8779966 -0.3810031 -2.2705142 -1.2758977 4.3820376 0.99706924 -0.55201185 -4.4226184 5.14087 -2.1435652 0.6568413 3.589502 4.152652 -3.2574172 4.8560553 1.7144802 0.7088726 -1.8237913 -1.3201047 -1.4713333 -3.5678728 -0.29970023 -2.820084 -2.1198647 -2.0859804 7.68871 -0.1281372 -0.36197653 -4.165824 0.24544008 -0.66513914 -0.16091362 -2.0112193 3.0256896 -2.1444063 -0.865397 0.88709694 -2.0700371 -5.4584827 4.8438478 4.330359 4.9070616 0.010050535 1.8724139 0.38325715 5.839134 -2.4636703 -3.7284913 2.6363735 -3.738824 7.8871007 -3.42944 0.494352 0.8894442 -1.706098 1.2058896 -1.9371287 1.4498066 -3.2017024 -0.2497094 -2.4957857 -0.7287363 -0.8800704 -3.0799496 -5.8646955 0.29927948 4.776894 2.8770769 0.0589481 -4.697638 -2.6560748 6.6151333 -1.676225 -3.3599505 -1.025394 -1.6003321 6.4360914 -7.052163 2.3711228 2.3710525 5.7273855 5.645451 3.1790009 2.4335108 -4.3865085 -0.7527766 8.737185 -9.211549 9.3792715 3.1706092 -0.026842974 5.0064726 6.1838 -0.20529422 -7.886271 5.5178933 7.078973 3.1898646 1.3771334 -1.367837 3.1220803 8.103314 -4.6617627 0.11488276 1.8816624 4.7112293 6.3300285 -2.4624312 -2.1036375 3.674968 -6.919499 4.9942217 1.6358376 -0.28790385 -9.2580595 0.23311727 -0.9379733 -2.933398 3.9208646 1.1175137 4.65766 -5.6775894 -6.481526 2.1029193 -5.2088017 -5.0453625 0.6355847 -4.0123906 6.9450636 5.4942503 -3.4663455 -0.8507409 -3.1962924 1.1399592 2.4739444 -0.19401821 0.28587112 -2.0424116 1.6903697 4.79034 -4.2026424 -1.3452874 4.8772974 1.7324154 -3.1706007 -1.6224134 6.3422246 -2.65526 -4.3824444 -0.25400037 0.019835189 2.901561 7.053368 2.3588078 -0.97457594 -1.3234766 -4.1720443 1.5020132 2.24895 -0.7271685 2.0791583 1.0262666 4.4273505 -7.3108993 3.7945085 2.9060545 0.8149735 1.6048197 0.22810659 -0.46187136 1.9817472 4.357459 -3.165643 3.4767847 1.3716629 -2.6530125 5.0849037 3.6605132 -1.6497976 -1.3980023 -2.645331 -3.4181526 2.6035314 -5.7335815 -2.9230764 -1.7004769 -8.640747 -3.3058577 -0.0021097064 -4.0194545 1.4138327 -0.5459612 2.3713655 2.9080875 2.9711285 -0.83493364 -0.096325986 2.4880037 1.8510967 1.7163328 -1.018489 -0.43620396 0.8168909 -6.049241 -1.8879373 -0.49098584 -1.6841625 -2.7320147 4.644079 1.4041125 -2.641517 0.7239944 2.934808 4.7734003 1.5988373 0.0058036298 -1.8923442 0.309744 5.711779 -10.034659 -0.81098497 -3.0631347 -0.4465709 -0.20124844 -7.318286 -2.681909 -6.5934644 -1.5318655 0.8995013 -1.8513473 6.3212132 3.7132342 1.4517033 -4.415664 0.9417131 9.52323 9.324232 -4.354185 3.2786562 0.7875398 -1.9161962 -5.555951 -7.0807495 -7.927864 -6.354326 4.190013 4.005073 -5.681126 0.37711793 -1.5113295 7.066601 1.1795737 3.6487284 1.8600227 9.089596 -2.1000621 1.3729414 -4.984451 1.2994074 -1.6226512 2.1793406 3.4378428	Pergolide(1+) is an ammonium ion resulting from the protonation of the piperidine nitrogen of pergolide. It is a conjugate acid of a pergolide.
25243322	-3.3575847 2.7962437 -1.3304162 -5.240289 -1.1555053 -8.480387 -5.840879 2.5818048 -3.25143 3.4604125 7.999184 -8.964186 3.6685212 9.664253 6.5373178 -1.9360812 3.8978932 0.04403518 -13.530046 3.2411697 -3.736134 -6.119631 0.06332812 -9.637501 0.35848582 -1.8066752 1.2244908 11.05021 -3.7824304 -3.0624921 0.14436688 -3.3501577 3.3486295 2.530169 1.2952147 5.043752 1.8743767 3.0963693 0.46505722 -0.06295099 -0.482231 1.0123436 0.52101606 -7.9080563 -1.6554798 -3.5055933 6.5720043 -2.965729 0.1963455 7.9102654 7.8867946 -0.53943944 4.1714773 6.1947417 0.6346954 0.39206126 -4.8509994 -4.7815166 -3.621337 -2.59226 -3.0538535 -3.0923061 -0.68841386 4.671784 -2.184615 0.43194458 2.4249012 -0.9512869 0.28062323 4.8247657 3.1081593 2.7079074 -3.883728 2.0775604 -3.1865633 -1.8191833 -7.3894105 7.2461324 7.9480224 5.635392 -1.2686985 -3.4847467 -0.6966605 0.22352202 1.9193208 -2.3170044 0.44635633 -2.915257 9.84017 -1.8233668 -1.354206 -4.9068804 1.6216661 0.6599169 2.1766539 1.773639 2.8633192 0.7764934 -6.1598353 -1.127862 1.3166713 -4.9434543 -8.471348 -5.090316 3.7782862 1.9366673 -1.1266729 -4.2062936 3.2097301 0.6703395 -3.6671999 -4.146421 -6.7815843 -1.1690266 5.0527453 -4.2552905 2.973896 1.7848841 2.7904427 7.855799 3.9582663 0.39484197 -2.0830467 -0.2312996 7.137357 -9.212124 6.0255346 8.596553 -2.1605992 2.4158597 6.6758485 1.3408526 -10.7944145 2.536637 9.651734 3.7523148 -3.4096437 -2.3907943 8.909069 7.0365424 -5.4232683 -1.6494199 -2.7675295 5.9134536 10.829689 -14.172424 -0.942496 -0.21859995 -8.525449 3.0251236 5.901086 -3.697976 -15.98459 4.244759 -0.74968576 2.0642476 6.9046154 3.346124 3.8663719 -7.8863997 -6.846584 0.44626462 -1.5221913 -5.926139 7.6080694 -3.305934 10.085739 6.0949163 -4.587923 -2.9508865 0.27369833 5.5653276 5.802035 -0.46671674 0.8755888 -3.3333786 8.507095 5.072794 -7.361519 -2.9431477 6.823585 -1.7236364 -9.518399 -2.285493 6.8413973 -0.7777623 -8.196713 2.9875205 -0.06925861 3.1346428 5.3214827 2.1072803 1.5432975 -2.349974 -4.622789 0.041843235 4.5190315 -0.96066725 -0.24936615 -0.69780934 1.2447661 -7.387856 3.0450902 3.2066355 -0.36472663 -1.1066445 -0.015515793 -2.4278538 6.4586315 3.0414646 -2.0827756 5.777577 1.1562165 -2.057379 4.631837 1.7092522 -3.0255067 3.1922603 2.258308 -3.8222368 2.258391 -3.878688 -7.1984296 0.8954155 -10.073431 1.4655465 4.679556 -0.5136098 -0.75445133 -1.881919 3.5383627 9.469618 -0.4854116 -4.453489 -0.58732057 0.8970805 -1.8875315 -0.5733923 -1.2491715 -2.8956797 0.5292584 -2.0784805 -1.3071043 -1.3981196 1.485744 -1.6032199 1.9264414 -0.22270814 -4.66966 3.9617937 1.5609617 6.196061 2.9929783 1.3286817 -4.4737496 -2.5892756 3.127113 -6.062369 0.8576511 -5.004574 -1.065567 -7.278068 -5.912208 2.6349416 -6.738772 1.6298352 0.37533098 2.9930613 2.4624002 2.8783944 2.0900939 -3.609628 0.08059355 10.424693 9.54586 -3.0037382 2.9594245 5.9110804 2.1329663 -0.38838488 -10.752497 -3.3695803 -7.582835 6.200347 7.5437293 -4.255035 4.076993 0.31049567 8.58453 1.6971073 4.7696004 2.398603 7.5966744 -3.229307 0.6919361 -5.733256 2.0513978 -0.8164151 2.7135377 4.953823	Lespeflorin C3 is a member of the class of dihydrochalcones that is alpha-hydroxydihydrochalcone substituted by hydroxy groups at positions 4 and 4', a methoxy group at position 2' and a prenyl group at position 5'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydrochalcones, a member of phenols, a monomethoxybenzene, a secondary alcohol and a secondary alpha-hydroxy ketone.
6917715	7.000028 9.148136 -3.0837038 -0.30161452 -4.4422483 -3.558745 -9.659761 -2.8126028 -0.99453855 9.257743 6.2260804 -4.749001 1.3124938 12.46198 0.4337766 1.0876093 11.653238 0.27104428 -9.152337 6.8323765 -3.9596248 -5.137266 -10.4620905 -0.71241194 -7.2887793 1.0546037 -1.7675904 13.241175 -0.5483025 -4.380663 0.47436893 -0.90197265 -2.3501456 6.0294414 9.783354 -3.1008096 -1.6589601 7.143081 -3.7887192 -1.1513267 -6.1235867 0.17820585 10.840099 -1.1385342 -0.6987739 -6.0103645 1.7535553 -3.5268066 -4.838716 2.2346017 7.140366 -4.323502 3.1352482 0.9164039 0.5365772 6.4627213 -0.5620697 5.238363 -1.8728175 0.03616997 3.7620895 -5.3874006 -5.863556 11.751453 0.66801023 -1.2843645 2.424661 3.1261883 2.2718778 -2.1773891 -2.7025695 2.6881564 -2.6578302 -0.73496836 5.5695753 -3.4394763 -1.5485997 10.674325 5.22956 5.8217473 -2.41952 -1.401214 -0.5060479 11.036505 0.32428578 -8.250766 5.577913 -4.155383 14.592471 -5.9967957 4.4147162 -0.55158025 -4.7108073 1.0342238 -6.3748307 5.6886387 -1.4298191 -0.77441245 -3.3163486 0.047948137 2.867405 -7.510603 -10.003417 0.45146272 5.2832575 3.963476 -3.4278467 -7.1079392 -6.2248425 8.850014 -6.7022643 1.2344407 4.8083324 -0.99959916 7.834321 -3.626278 -2.7546387 -2.3471932 5.944074 5.1980934 1.0132648 1.5977173 -4.7271786 -1.980653 7.8135967 -8.813335 7.4726105 4.0464077 -1.3036171 8.554615 3.1134963 -0.49123418 -8.739627 -0.49576867 9.371599 2.690844 6.677719 4.4431562 6.345088 5.695534 -3.803291 0.6994355 2.2388473 3.3631737 -1.2284939 -1.6010143 -6.126291 4.7684116 -4.4040403 0.3125394 -4.4775643 -1.6554672 -6.2431755 2.395835 4.235168 -1.617158 3.9144263 5.058277 2.5877361 -1.2323992 -4.0509224 3.0055776 -6.0462694 -3.1621702 -9.111055 -2.6862805 6.695706 0.7648612 -3.254498 -2.8191016 -3.9135034 3.1079068 1.6383024 -1.9415863 -1.4741327 -3.1052594 0.7616745 4.438285 -2.0654345 4.7700887 -1.7588881 6.2392263 -6.66511 -1.9117813 6.0346704 -1.0214128 -4.8859587 1.287389 2.6702764 2.917373 8.495938 5.925877 3.0188727 -5.5098934 0.007161455 2.1249146 7.9718895 0.23780718 3.3872914 3.4712756 4.1605644 -2.2338789 4.585518 4.4235845 6.3897305 3.7503233 2.5098784 -2.1930737 1.9216409 5.524691 0.08039056 1.5567478 -1.288615 -6.9486523 4.50667 2.2971036 -0.20604461 -4.6346474 -0.16731897 2.7998464 4.809984 -5.534962 -0.72479224 -0.011905707 -1.8453755 -5.7052283 -2.3147526 -2.7497823 -0.49146795 3.2404823 0.16382526 -1.8214368 7.08275 -2.2055185 2.8909893 5.0388827 2.4264352 1.2878567 -0.9929897 -7.862355 -4.005578 -4.8520727 -4.103806 1.7724137 -6.542484 -4.0162563 1.0741371 3.298801 -1.7555282 -4.632114 3.3123393 2.0698354 -0.9040437 4.078894 0.79661846 4.932605 5.8134427 -3.3137286 1.3955163 -0.09227635 -5.6641164 1.670728 -4.935476 -3.033313 -7.079892 -5.804093 2.3359404 -3.1324456 4.289682 -0.80458224 -2.1904452 -1.4492285 -4.6326313 9.532649 6.516748 -3.5236995 -1.4575824 2.730351 -2.192551 -8.550785 -11.890813 -7.038064 -3.5343342 2.2608945 0.14890134 -6.405078 -10.173933 -2.004309 6.96057 3.3377702 0.29451716 -0.6321167 12.766129 2.3223643 -0.94767356 -8.478666 3.7188203 -3.7876067 0.9417256 7.2543087	Etonogestrel is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a female contraceptive drug.
56600674	4.3077483 4.3808484 -3.8497841 -2.4535074 -3.3909006 -3.788524 -5.4717402 0.9352088 -3.0507786 7.1694474 2.4586623 -6.170495 1.1907525 9.077584 1.4907563 -0.55702627 4.2495093 -2.7627609 -5.819986 4.8581653 -8.328715 -5.9955945 -5.4827056 -3.3228512 -3.5155554 0.7139947 0.8816713 12.0694065 -0.99238 -4.1400685 1.0957631 -2.8015196 -3.1556048 5.076664 6.979564 1.2516927 -0.6561028 3.5167172 -4.076747 2.4335728 -2.1386182 0.4027729 6.991369 -1.8813884 -3.5837069 -4.835851 3.5170622 -2.483667 -0.48536396 4.831164 6.2875986 -0.8332721 4.1612673 1.0791355 1.0714904 1.9829878 1.9176854 0.9642221 -0.85186934 -1.5243386 2.9579816 -6.4922175 -0.27803513 6.434667 -1.4650965 0.7826262 2.644546 4.5747766 0.913805 -1.8794559 -0.23186792 5.2558975 -5.212132 -3.059515 1.3850971 -2.6744835 -2.3748085 5.822815 4.872991 5.6084576 -3.0124805 -0.34906235 0.18817267 6.544306 3.7912889 -6.286207 2.65697 -3.568354 11.652455 -4.262355 -0.4926944 0.32295296 -1.2983782 1.5912704 -2.8824105 4.9937267 -2.2242928 1.2532588 -4.382238 -0.16132556 0.8672254 -6.2365994 -5.2100153 -1.3350343 2.3712027 -0.149316 -4.0410547 -3.2615838 -2.3023643 3.6360662 -4.2044725 -2.4394188 -3.8795035 0.7892632 2.318785 -2.3799102 1.2119101 0.48687002 4.2380924 5.0263705 2.4713533 1.370136 -2.0162876 -0.6649895 3.9301484 -8.281744 7.7248745 4.643318 -1.8121929 4.8840013 8.45989 0.56834483 -9.073008 1.4965383 5.003048 -0.09089556 0.99201447 3.957384 6.9307466 4.4965563 -4.1299167 -1.6841308 -2.5129566 4.900234 2.4578178 -6.297827 -2.1441472 2.4002192 -4.882463 0.31598446 -2.7985208 -4.461801 -8.622822 3.7514987 1.4210833 -3.6528802 2.547567 4.6821265 3.1285496 -3.3165927 -3.4921243 1.4046426 -3.8067214 -6.032931 -2.5966022 -2.253413 2.9152656 2.3524966 -2.7302797 -1.2971146 -3.3476005 4.4672203 1.3572279 2.5150783 -0.94216025 -3.2204545 1.2021521 5.7051787 -3.2360392 -2.5827587 4.3039875 3.9623709 -2.1091678 -0.9944245 5.32488 -0.93513733 -6.721849 3.5174947 1.5483369 6.0357966 6.24747 5.51211 1.7232668 -3.6142764 -1.8381935 -0.73081386 4.7218885 1.8924196 2.4730685 2.5976732 0.9470678 -3.8035793 4.1461253 5.029203 0.4457047 1.478683 3.2707202 -2.7315006 3.2402332 3.6574082 1.0307871 -0.21302055 -1.2137717 -1.9227378 0.44386703 0.8203653 -1.4916315 -2.406861 0.5603065 -2.5195274 2.0096626 -1.0446633 -2.8852148 0.6784309 -6.301756 -1.9064908 -1.4682504 0.68668836 -3.2756305 2.7100146 2.979887 2.1494849 2.491212 -5.2026277 4.728839 1.4734502 3.6005664 -0.641088 0.44475818 -5.5376906 -4.08984 -0.37168676 -0.6277429 -0.20826474 -2.3940995 -0.80720097 -0.22791776 1.5387429 -4.382497 -3.7730858 2.7047706 4.248048 0.22175294 1.8814123 0.17518476 2.416883 6.059843 -1.9101256 0.35288695 0.28645444 -3.0084474 0.3249687 -4.718177 -1.3829646 -5.0991797 -0.1166103 1.5404166 -2.5049708 2.0425484 1.4592623 -1.3953674 -1.622759 -2.6064038 4.1536384 3.3436458 -5.3916183 2.1558254 1.8918846 -0.53654087 -5.177107 -8.956337 -0.39807957 -2.3913877 3.4920845 3.4047017 -3.6926773 -4.677913 -0.19345038 2.81316 1.3398516 1.4449649 1.4835784 6.712531 -2.8764517 -3.130557 -9.542892 1.8201071 -1.3458523 -3.160991 5.043343	Lobophytumin B is a diterpenoid that is cyclodeca-1,6-diene substituted by a methyl group at position 8, a methylidene group at position 4 and a 6-methyl-4-oxoheptan-2-yl group at position 1. It has been isolated from from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid and a ketone.
16220132	-0.376602 3.80243 -0.4485767 -0.4784264 -2.0296257 -3.8270552 0.8504784 1.2724094 0.30955416 0.6292709 2.4038672 -2.6261377 -0.5896683 1.8424059 -0.043056637 -0.31974077 -0.29224223 -1.2127635 -5.7783194 3.1191714 -3.598519 -3.4740396 -2.9000924 -1.359991 -3.447092 0.6097239 0.030863166 2.0817268 -0.65480214 -1.536249 0.23851587 -0.5006273 0.3596421 2.5627987 3.4678133 2.0778399 0.009737333 1.3077251 -0.54446393 0.3192581 -1.786416 0.5423031 -1.9045097 -1.5249329 -3.0738735 0.7665836 1.7544897 0.09336235 -0.5315099 1.117952 3.3289962 -0.13693713 0.78904796 1.6139861 2.4303596 0.3348521 1.2804755 0.8327429 -1.4699994 -2.4080472 0.2329364 -2.7391222 3.050529 4.0800986 -1.2073983 0.84637934 1.6454508 0.6077745 0.010363482 0.48182377 0.23422088 3.3082898 -3.6972518 0.1604619 0.010276467 0.2084813 -2.6741085 1.6101847 0.534832 1.9594667 -1.0429525 -1.0116109 -0.31028217 0.9378326 0.06417929 -2.0847166 2.4651558 0.47521803 3.5729225 -0.79581356 -1.3187344 -2.1402352 0.34839952 -0.043570336 -0.6245377 1.9144858 2.1221588 0.007860318 -0.05517526 0.39911777 2.6454177 0.70786536 -2.5341203 -1.6631286 0.7211132 -1.6850613 -1.3473363 1.9287397 0.44363427 1.7452122 -1.8474101 -2.6764085 -1.2647197 -0.03284189 1.6250135 -0.35525006 -1.6508094 0.62666094 1.4124334 1.5221565 0.81909096 1.3267494 -4.863232 0.79271775 0.41390407 -1.9869709 3.3489344 3.3817046 -1.5209782 1.4856876 2.2344553 1.0693619 -3.415201 1.1931877 4.242305 -1.2952248 1.4220037 -0.19273275 4.54451 1.0017709 -0.4062901 0.13511768 -0.8995503 2.3318236 3.8578935 -4.3004336 -1.061913 3.0846016 -1.8664516 0.83274686 1.809163 -0.27660415 -5.4202747 1.4908361 0.064379685 1.0877155 3.0651755 3.0476968 2.416148 -2.3455753 -1.0794181 0.68548214 -2.4158585 -0.82263166 0.8779122 -1.5907832 5.231998 0.59665936 -1.2868583 -0.20523103 -0.08171278 3.54286 1.7516692 -0.941957 -1.5526865 -0.6530346 4.261515 2.7597437 0.07975608 -1.551509 -1.3653611 -0.7715505 -2.685953 0.78075004 2.1072216 0.5100546 0.34921673 0.06698476 1.2289732 0.49458948 1.8675109 3.2515275 1.3784846 -2.1493366 0.5364036 1.5240568 2.6475143 0.23516841 -1.2741311 -0.50489604 -0.6038638 0.11799451 2.8860402 2.1275268 1.6944026 0.63713473 0.17563787 0.03924671 2.1412609 2.131452 2.7146878 -0.033354938 -0.6066979 1.0542364 0.16859925 1.7180009 -1.3277516 2.0076973 2.7408512 0.14225185 -1.305478 -1.538612 0.39617434 1.8614883 -2.628407 -1.7846347 -1.4063303 1.1918783 -1.4784632 0.8725348 0.6114578 2.34981 -1.1339175 0.88685095 0.8588902 -1.7735975 0.88628113 -0.6865984 -1.8127174 -1.4587017 -0.46647322 0.1071492 -0.0955171 -0.62064976 3.141271 -0.43145162 -1.9319243 -1.2479874 -0.98883694 -0.49145854 2.061091 0.4681046 0.4893916 2.2774687 0.45921424 0.6007795 0.43412894 -1.8631766 -0.35582215 1.4248095 -0.15852234 -0.7262964 -0.98198646 0.5502876 0.7636981 0.06508304 2.5704992 -0.84530973 2.004686 -1.976671 0.9074871 0.4343519 -0.44449943 -2.447434 3.6191823 2.1918535 -0.12946022 -2.0673037 -0.17989302 -0.17368 0.614505 -0.66883135 -1.2184858 1.3088083 2.7385352 -2.0604556 -0.8551547 0.6415204 1.329048 0.13060428 1.7372222 -2.0955923 2.4972694 -3.5195918 -0.84933686 -2.9975216 -2.289921 0.90418196 1.7303998 1.1971034	(1S,2S)-1,2-dihydroxypropylphosphonic acid is a member of the class of phosphonic acids that is propylphosphonic acid substituted by hydroxy groups at positions 1 and 2 (the 1S,2S-stereoisomer). It is a member of phosphonic acids, a secondary alcohol and a glycol. It is a conjugate acid of a (1S,2S)-1,2-dihydroxypropylphosphonate(1-).
1449	1.5490637 2.446086 0.49165866 -4.485468 1.378533 -3.4812708 -3.564234 3.9597461 -4.193853 3.531407 2.5616846 -6.2197695 1.9728868 -2.8953776 -2.2928798 -4.0193005 -0.73502916 5.4829073 -7.9778547 -0.112073235 -2.3406303 -1.1427714 -1.5255063 -11.472343 -1.8398057 7.154489 -0.45514548 7.245737 -5.7137737 -5.15745 -0.007372886 -3.8249967 -0.21380761 5.8762255 5.2514944 3.5816443 -5.040131 13.013217 -1.3836557 5.5124726 -2.7141836 -7.7131796 0.6397871 -0.84602183 -9.42697 -1.3045198 -2.6719232 2.699571 -2.0875573 4.136036 5.9419417 2.6978981 4.919968 5.5623817 2.521047 -5.953281 1.329323 -0.9309585 1.5658883 -2.9978878 -2.5183027 -9.403305 0.1368177 11.518881 5.1126356 0.4506344 -0.98247945 -1.7804496 2.789129 -1.4061671 0.71514493 -0.23688799 -2.8917692 4.889801 -2.4883718 -0.16726798 -0.6215943 4.314418 0.86028725 2.3939867 -4.728129 -1.5721246 0.20503001 7.998053 0.3905709 -1.1241097 2.9049957 2.9835362 9.600922 -4.5236473 1.7319962 4.934971 4.0876083 -0.82731414 -0.008437902 -1.2776492 0.60573983 -1.6389635 3.6037016 7.193024 4.789225 4.639687 -3.909091 -0.5344823 -8.199351 5.3188252 1.7895112 1.1105556 2.3807073 8.1969795 -3.1135817 5.4022074 -6.405372 -2.642801 1.2797233 -0.27933192 -1.0594548 3.2973776 4.1898246 8.245196 8.637369 2.6892092 -6.129997 -0.40609688 2.8388991 -11.1663 5.617551 8.131544 1.7714804 4.4501386 8.489832 -7.358388 -1.7244334 1.6215062 4.8472657 -2.6916509 4.1344833 2.819451 10.770461 -1.7339859 -5.397115 2.3332973 3.3160977 3.7994647 8.574363 -11.56168 -6.0143566 9.401372 -6.859008 1.2090539 2.435822 -1.5281397 -3.99332 2.3464541 -3.6669571 3.6705034 3.854237 9.514116 11.20301 1.5124974 -7.453419 2.3207488 -3.9027023 -5.49904 5.1130495 0.5621992 4.766473 7.7227893 -2.388227 5.573998 2.2482398 6.05627 -0.5693052 -0.7935977 -1.188505 -1.3110706 11.8385515 2.4032893 -11.2828045 -10.436351 1.0766091 1.1190215 -3.377626 0.41510856 6.5604687 4.9989266 -2.9536476 0.100256905 4.711917 8.02557 4.816031 9.941941 -3.7193465 -1.2504041 -1.490253 1.5447643 0.9153268 6.664407 6.421697 0.1682716 -6.357809 -0.19799791 2.6939654 2.4612086 1.6951925 -7.4217296 0.7755219 -0.028996073 0.5296648 -0.30233932 -3.458597 0.8813626 4.635448 -8.388411 2.469356 -1.1500111 -6.771468 -0.8779607 8.339853 -2.1823187 -2.3703492 4.611287 -4.1621957 3.5341113 -15.037807 1.8617822 -4.328883 0.32229793 -5.8738737 7.523269 -0.71917176 2.1624918 -5.1121936 -3.261339 0.563328 1.2876002 9.199215 1.2820698 -4.3782463 0.7289269 -0.088641785 -3.5991976 2.3697536 -1.9538612 1.3933026 1.6156158 2.8933265 -2.8042412 -4.236044 5.4951353 5.206321 -1.2533705 -0.9580902 2.442593 1.2927248 -2.2739894 5.6094937 -7.350684 -5.856787 -4.6614013 1.2368666 -4.71152 -0.43529746 -4.7256017 4.345919 -1.3691622 1.7689385 -6.129208 6.1778736 -3.5701697 -5.7030396 -2.798051 2.1163862 4.7859707 1.5876328 8.987883 -4.205317 -1.8102988 4.1525216 -4.778128 -5.1017 -2.506856 -2.7327201 -3.3265617 6.3647933 3.5799592 0.47403207 -0.40387088 5.45951 4.667162 7.8499484 2.737641 5.6235795 0.37414247 3.2704961 -6.091603 5.099677 -0.2370852 5.4930215 4.948643	Octadec-17-ynoic acid is an acetylenic fatty acid that is octadecanoi acid (stearic acid) which has been doubly dehydrogenated at positions 17 and 18 to give the corresponding alkynoic acid. It has a role as a P450 inhibitor, an EC 1.14.14.94 (leukotriene-B4 20-monooxygenase) inhibitor and an EC 1.14.15.3 (alkane 1-monooxygenase) inhibitor. It is a long-chain fatty acid, an acetylenic fatty acid, a terminal acetylenic compound and a monounsaturated fatty acid.
56927747	-1.5800586 4.121413 -5.1813965 1.2583021 -1.7367573 -9.7431965 -4.169548 0.20940739 5.008007 8.538726 2.2329683 -3.5273314 -6.1922216 14.302306 4.852155 -1.0030273 8.108076 -3.6548612 -21.91338 7.922389 -6.2577896 -15.501175 -9.048162 0.63721156 -5.693763 2.8414721 -2.23417 10.033646 1.7694759 -10.217349 4.041594 -4.1938324 -2.3875153 9.426793 17.065298 -1.6202226 -3.9822247 11.0943775 -5.751788 -4.898993 -8.550541 5.1063876 3.9610903 -5.2778583 -3.3121676 -7.3530226 0.56466293 1.4971831 3.2153158 15.499387 7.7208743 -7.404713 12.606664 -1.6663755 8.649289 2.6701 -6.234951 3.8585157 -6.4104624 -0.30425715 4.2087555 -2.636448 -0.98852444 13.049068 -3.8973033 -1.411248 4.8750668 7.366586 2.5897326 -5.589778 -3.9693975 2.418634 -12.110927 2.409401 2.6893065 -5.3122096 -10.804667 11.087479 2.9081635 7.2379417 -8.032742 -1.0596846 2.801142 7.2047997 3.2481887 -6.180706 8.368184 -6.231983 11.061955 -6.587877 -2.0365195 3.7114468 -0.1265091 -0.5167686 -5.382353 2.3285992 1.3604305 4.56266 4.749822 -6.494955 5.7175694 -7.807539 -10.17198 0.9284136 9.727014 6.288262 -0.8449479 -7.338744 -5.021019 5.6983643 -8.8663225 0.26012284 -1.0532075 -4.4199796 12.160589 -6.600398 2.0043342 3.6200438 8.209402 4.9553056 5.637383 3.2117364 -7.239727 -0.5647465 9.110446 -19.196306 17.691587 2.9802392 -8.445036 9.929515 6.6999793 1.6106557 -13.684701 12.113592 17.229227 4.379441 8.035721 2.573542 8.399032 13.459041 -4.444114 -2.281244 -2.664357 2.0352812 9.384285 0.6401774 -4.321086 11.37328 -13.337 0.08755863 3.6208389 -0.27635694 -15.3687525 3.079913 -2.403915 -3.3016353 14.515581 4.8088274 10.978165 -7.878263 -12.259188 2.8017612 -8.572793 -0.8815442 3.2923431 -1.729776 17.213816 10.433021 -12.977168 -2.6159618 6.829512 13.058609 3.1045842 3.1784773 -4.4114532 -4.2194805 4.1216555 9.157705 -1.0208484 1.7642212 -7.151436 4.202697 -7.345364 -2.4463248 1.2284195 -8.809562 -4.5874963 1.0505056 4.238735 0.5792888 4.1747065 4.939416 0.63117564 5.7064095 3.8762815 1.0073969 3.5572083 0.1605076 1.435512 7.665331 2.3196292 -4.5808806 4.440593 11.764764 4.015052 1.9197329 -0.96982723 -1.77535 -0.7213911 3.848429 2.3326874 -1.1884874 -0.07134876 -7.1683936 -1.9815044 6.656179 2.9411075 1.5859356 -3.3314853 -5.209871 -0.73282665 -7.36726 -0.7358373 4.501728 -5.0149636 -9.341807 -8.990894 -0.90572435 2.2748158 1.2418207 4.2017565 0.5815595 5.8490644 -0.7361831 -2.426978 1.044874 8.276309 -2.7283573 -8.37508 -7.9311256 -4.7698045 -2.5456738 -2.9109366 0.6282151 0.61912775 -1.185731 2.4054751 -1.323278 -2.5500154 -9.903687 7.66364 3.6884654 -4.4200525 8.892584 5.2538476 5.915585 5.9822626 -9.967011 -3.3142195 1.9156512 -7.051157 0.59085 -8.025561 -5.162426 -4.781893 -1.2149898 2.6203697 -1.9084466 8.38981 3.0332165 1.0963596 -7.6252513 0.19916728 -0.36754784 8.461351 -0.43392915 -0.47956115 -1.7303821 2.270637 -1.4898603 -8.600293 -5.004504 0.8297876 7.7416763 4.0086384 -8.948557 -7.4695854 -3.1090767 11.182871 4.3460717 -3.1322753 -6.831982 16.419382 -2.6467474 -1.5083163 -14.406937 1.8581995 -3.6674764 -0.4265713 7.032591	10-deoxymethymycin(1+) is an ammonium ion resulting from the protonation of the amino group of 10-deoxymethymycin. Major species at pH 7.3. It is an organic molecular entity and an ammonium ion derivative. It is a conjugate acid of a 10-deoxymethymycin.
7109	0.8185458 6.530833 -2.3505032 -0.62526727 2.7754683 -5.134553 -7.626368 0.046217337 -5.835382 3.1526978 3.6934023 -2.0840957 1.6140218 5.905407 3.9232252 -0.9377392 1.4856176 2.1507604 -3.7658741 3.0348575 -1.7509165 0.7545649 1.5547446 -3.831499 0.43794367 -0.5482042 -2.3081617 3.4613144 -0.5116144 -4.9070935 -2.4167175 0.21919435 1.5027796 1.4499347 -0.6860887 1.7220436 1.8799545 1.9118626 -2.4883895 -0.62554616 -3.2180142 0.5110463 5.5710015 -0.8679287 -2.1383348 -1.2296396 6.332387 -4.0297403 -0.4634206 -3.018907 3.8771453 0.5607173 3.4894423 -0.47799754 -4.297023 0.35272413 -2.596074 -4.0994406 -3.8076313 -0.78913474 -0.1415179 0.6285725 -1.4295409 2.5219178 -0.2568596 0.9955492 -2.6957664 -1.0337847 -2.4600465 0.2519785 -0.2071755 3.9792469 -0.95738906 -0.653445 -1.2741028 -1.8790948 -3.2574463 4.1321406 4.813536 3.9684677 5.666445 -2.0891106 1.4629658 0.9458844 -2.9402514 0.8063988 1.689496 -1.8828654 5.3074846 -0.9901467 -1.2644305 -6.406501 -0.3974944 1.468914 -0.22729123 1.9403623 -2.5760958 0.22938856 -5.858111 0.5413431 -1.8224068 -4.664283 -1.9425309 -1.3600262 1.8394274 2.060534 0.10284135 -3.67187 1.2096059 2.7046275 -1.5007132 -4.1088195 -5.8695383 -4.749529 3.359599 -1.8730987 2.6722786 1.9785374 -2.3762033 4.659867 2.178595 -3.177325 -2.7455175 0.5435896 8.15714 -6.565213 3.9063785 3.0058436 2.3530078 1.1361415 3.183043 -2.410016 -5.8562465 1.2338212 2.8911405 2.2338607 -2.581818 -5.6603756 -3.2409527 1.0819088 -2.540491 2.4274478 2.9456782 1.7124752 8.914179 -2.4808557 -0.86999744 1.4837527 -4.3101797 2.073492 7.8632026 -7.1603136 -6.376547 1.3559964 -2.6963024 -2.1235538 -0.36323446 -1.0574936 1.317719 -6.750949 2.367173 -0.38949358 -5.7146935 -1.2053968 1.5484337 -0.605944 7.603706 3.940627 0.4111541 -1.955968 -1.6169143 -1.0270923 4.9784374 0.10211158 4.7350783 -4.06118 3.885991 -0.9299863 -6.353012 1.1471298 6.7460723 0.18183686 -4.1170897 -3.8229961 3.0953932 -0.14931525 -7.2682014 3.3775744 -3.2226207 -1.5858486 9.012342 -2.292754 0.054584343 -2.3660402 -3.6325517 -1.697303 2.7259808 -0.4187196 -1.5595447 0.024246857 3.9228458 -8.292841 1.623466 -0.9678367 3.062576 0.13983275 -0.10660045 -3.9740913 3.493979 0.33005267 0.18211156 5.9254036 3.2444394 3.144616 5.0479865 2.0952835 -1.6750226 2.3143682 -2.0378768 -3.504376 4.7408695 -7.3957176 -3.6540399 -5.780755 -6.265048 -0.72175425 4.537856 -3.9816015 2.183586 -2.8134592 4.610073 7.1799426 3.6074803 -0.8422552 -2.3653398 -0.18989758 -4.691768 0.5190456 -0.57109904 -0.48871502 1.2301428 -5.9212584 -3.0565295 0.6100398 -2.818639 -0.28394094 3.2353795 0.24320793 -3.6184697 3.4326282 1.1681956 7.99791 3.2415724 -2.4053104 -3.5981855 -0.1328187 3.7315545 -0.8129343 -1.2071195 -7.3739905 -0.091766685 -1.4947151 -5.4345255 1.450784 -4.5786424 -2.8274605 -2.281834 1.3907901 1.2429945 4.432444 0.7308592 -1.6654621 1.8885452 7.6949644 7.1404777 -4.1809835 1.9687545 5.349575 -2.4613843 -2.9135733 -5.945144 -5.0033097 -4.6687636 5.3609877 1.0730952 -0.3731654 5.339293 -0.7225834 2.5474455 -0.39335606 1.0452482 2.8100352 3.2290483 -1.3853368 3.3612695 -1.6744134 1.1499492 3.849202 0.99285567 0.8412349	Thianthrene is the organosulfur heterocyclic compound that is the parent compound of the thianthrenes, a tricyclic structure comprising two benzene rings fused to the b and e sides of 1,4-dithin. It is a mancude organic heterotricyclic parent, an organosulfur heterocyclic compound and a member of thianthrenes.
5035	2.7103393 9.060078 -4.459765 -6.7639556 2.4842904 -7.644567 -10.372813 7.0481014 -9.325518 3.4965184 8.534196 -11.264029 0.9269193 13.323853 4.72709 -2.01537 6.884508 3.7830706 -10.257657 5.985286 -6.542275 -2.0062478 -3.1064718 -12.1774 2.3211982 -0.22388524 -0.06957395 12.8777485 -6.4966364 -4.405046 -0.8921139 -0.047366515 4.456128 6.2684064 0.45219368 4.376989 3.4498775 3.4821064 -1.7503057 -0.9638126 -6.1005974 2.2366464 5.9674897 -5.337213 -1.8198619 -0.849637 12.755726 -7.662208 -2.2607188 3.7240415 9.775279 1.9186506 3.249892 2.828939 -5.9259872 0.7515083 -6.4812093 -7.209901 -6.218829 -1.1222928 0.04276535 -2.7979634 -3.1452587 3.020797 -1.3814893 3.5490503 -2.2249002 -0.8960196 -1.7464225 4.538236 2.8241901 2.4453783 -1.245024 0.68603027 -3.614274 -4.5120664 -6.7613463 13.891052 12.034652 11.292288 0.19837071 -8.968111 0.56272274 1.5324484 0.6435477 -4.0221395 1.8209535 -2.0359352 16.785257 -5.271158 -3.373187 -10.879884 -2.7827013 2.6051862 -1.0381194 4.9081807 -1.051073 -2.6933546 -10.749265 3.4346318 -2.055245 -10.205176 -11.096146 -4.5758085 5.6781807 2.9248998 -2.0428107 -8.178103 1.1939248 4.1776137 -5.4333577 -4.3117757 -6.337463 -1.7291924 12.553605 -7.1708107 5.2967343 0.61783445 1.9874157 11.665661 1.8126609 -2.2198305 -8.845379 -1.3696703 12.433776 -11.316637 9.557688 10.573504 0.67651594 4.4472995 7.92214 0.83258694 -15.141192 4.697937 12.21834 5.0701737 -2.9817905 -6.3693347 2.6980245 7.457403 -3.753481 -0.07556042 1.1059074 7.384777 14.105358 -8.814172 -4.135786 6.7228737 -8.453537 4.1258974 12.231513 -5.5893354 -13.630377 1.9937019 -5.062014 0.034273744 5.623133 1.7639874 2.4456668 -11.573581 -2.2645752 -2.190258 -9.60834 -5.4068284 7.3800297 -7.571687 16.450794 7.4951935 -3.1777077 -6.133032 -2.338709 -0.90436184 11.0149 -3.2353485 3.7495494 -3.4731338 4.2287893 0.07744176 -10.391819 1.1798747 11.972633 -1.0178936 -10.335954 -2.710153 6.27601 -0.32392234 -7.156602 4.037658 -4.870948 2.69425 13.956461 -2.2852213 2.6908495 -1.9895213 -11.635248 -3.2465541 3.6903563 -1.2359904 -2.248186 -0.9449478 3.5558524 -14.086153 2.0584204 3.5847833 2.3830626 3.1017249 0.63858736 -2.6664834 7.8376 6.732792 -1.2057682 7.6952863 3.1093485 2.5880675 9.628839 2.3658206 -3.0049372 0.5615907 -2.673801 -2.9947612 6.9216986 -12.230107 -11.241262 -9.132932 -11.302927 -0.80710375 8.498284 -5.112656 0.8854356 -3.644964 1.313506 10.529808 3.4618134 -3.7303643 -3.79269 2.282239 -3.875774 2.0354033 2.3120916 -3.114666 1.7313514 -9.67807 -7.410243 -0.24033882 -3.1886127 -3.5170202 7.1835275 2.0145593 -6.9547772 5.837751 5.5186105 9.9718685 8.655428 -0.47478116 -8.679248 1.2235303 6.144581 -7.429151 0.7628236 -14.103653 -2.787016 -4.3775635 -9.094241 6.4975348 -9.664307 -2.0125992 -4.0965695 0.48433986 3.2973282 8.754675 2.770668 -1.5846126 0.57165295 13.004178 15.911998 -7.6150947 0.68980443 4.7278647 -2.6459787 -1.9192903 -11.9830265 -12.033518 -8.550487 7.634321 4.6746106 -6.043274 7.129656 -2.12388 7.095107 0.05748329 2.4564223 1.9450904 10.04225 -2.625781 3.6575992 -8.064819 3.415575 -0.55910516 0.6490136 6.2959585	Raloxifene is a member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by p-hydroxyphenyl, p-[2-(piperidin-1-yl)ethoxy]benzoyl, and hydroxy groups, respectively. It has a role as a bone density conservation agent, an estrogen receptor modulator and an estrogen antagonist. It is a member of phenols, an aromatic ketone, a member of 1-benzothiophenes and a N-oxyethylpiperidine. It is a conjugate base of a raloxifene(1+).
10425993	-2.4428878 4.718066 -1.5830079 -4.4460654 -0.7218875 -9.88994 -5.4924426 0.8871478 -1.2492905 1.3666639 7.8285246 -6.8505297 2.5202537 8.331765 5.498508 -0.039837018 5.222666 1.0951173 -10.91496 6.352927 -2.3770056 -3.0181391 2.4598463 -7.1019154 0.2135546 -3.0019653 -1.4069768 9.041989 -2.493422 -3.6404147 0.7329687 -2.3818715 3.7136393 5.430487 -0.5914761 4.8401265 0.47509632 3.6718154 1.9878047 0.5138656 -2.1945918 4.6296234 -0.6917825 -7.2720833 1.6758502 -5.778384 6.1349277 -3.3170068 0.77641594 6.5223665 7.669998 -0.6275763 3.2405307 4.4918494 0.5138136 0.2432699 -4.8825912 -5.15066 -3.6645322 -0.8911759 -2.7008607 -2.410512 -2.449009 3.2861729 -1.4345825 -0.7973151 1.434537 0.21142262 1.093471 4.6781335 1.7653435 1.6071495 -1.7136295 3.080795 -3.4359984 -3.4930408 -8.9321165 8.028584 6.887213 8.686484 0.32743144 -6.0340624 -0.753212 0.23831508 1.1713951 -3.1901758 -2.7340326 -2.5271244 9.232805 -1.6129838 -2.6418324 -4.446192 0.44381797 3.448591 3.2161825 1.8100729 3.1884875 -0.8976439 -4.3126345 -1.670963 -0.43051767 -6.2315106 -6.778031 -3.8830466 3.3203506 1.6126759 -0.24835637 -8.909398 1.4832623 1.925582 -2.286579 -3.8994913 -4.9272895 0.34259653 7.228214 -2.4913516 3.5571814 0.8330556 0.76139474 3.2855499 3.4890935 -1.6105642 -4.7133784 -2.4162526 7.9193134 -7.722151 6.345191 4.633161 -1.6437243 2.4947963 3.5182123 1.4462259 -9.220083 3.0012934 6.569172 5.6178737 -3.228083 -2.862382 4.4137454 7.330596 -4.100408 -1.3605231 -3.0082269 1.4330432 9.638537 -8.26338 -2.418502 2.129447 -5.9996796 3.566328 7.608375 -2.2749093 -11.786675 3.8085616 -1.5398847 3.49242 5.6149597 0.9830589 2.521559 -6.9785733 -4.4720564 -1.3180833 -1.732611 -2.9379256 6.801332 -4.2915754 11.4074955 6.1137085 -6.5146523 -3.601567 1.9730251 2.064126 5.700048 0.44318154 3.053958 -2.2726038 5.1813717 3.0136223 -5.102993 0.17918451 5.8587313 -1.8947688 -6.992572 -1.7934273 3.6772466 -1.602608 -8.076528 3.8143263 -0.2938115 2.7122908 5.2070665 -2.075562 1.857995 -1.6927345 -6.2854476 -1.4081175 6.4666924 -1.1276695 -0.19898896 -1.474454 -1.3757303 -6.5491247 2.7576182 4.665722 -0.20890841 0.98707145 0.9599101 1.1164733 5.842921 4.78695 -2.8776302 5.2293243 0.71841437 -1.6203893 4.193764 1.5639879 -3.5768907 3.9972718 2.534737 -2.2149503 4.766351 -5.835331 -7.066844 0.117528796 -7.2631054 -0.72618926 6.112125 -0.14400278 0.74197453 -3.732976 4.9066606 10.119631 -0.8199403 -3.7454 -2.8052871 2.1662984 -1.7039427 1.027406 -1.0002291 -0.87496746 0.85055006 -2.1693008 -2.467623 0.59178936 -1.3926138 -3.6953743 3.1741521 0.61794484 -3.8885977 2.5598223 1.9743506 5.526627 3.670976 -1.6111494 -4.2612743 0.66184187 0.598396 -4.740876 1.9649818 -4.840054 -1.4531873 -4.2946153 -4.663848 2.3018112 -5.5833488 -0.8119228 -2.3893063 1.6848693 1.1333842 3.156092 2.3331885 -3.9502335 1.9866043 9.839116 9.12593 -4.563977 2.9603546 3.9913096 1.5177357 0.58180887 -10.209633 -6.564229 -6.34759 6.10282 5.239243 -3.8388662 6.1008625 -1.8257365 5.050358 -2.089695 3.1387277 2.1177063 7.950169 -3.4515212 1.6862398 -4.691867 1.6433582 -2.5086648 2.564083 7.5070047	Cylindol A is a benzoate ester that is methyl 4-hydroxybenzoate bearing a 2-hydroxy-5-(methoxycarbonyl)phenoxy group at position 3. It is isolated from the rhizomes of Imperata cylindrica and has been found to exhibit inhibitory activity against 5-lipoxygenase. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and a plant metabolite. It is an aromatic ether, a member of phenols, a benzoate ester and a methyl ester.
3624	-0.48612002 6.640756 -3.5503638 -2.4145935 5.001129 -8.298416 -10.748227 4.6834745 -6.183235 4.1531 7.008413 -8.603229 -0.0140382275 10.921145 6.111329 -4.4612503 4.0076723 0.53142124 -11.845047 4.0966115 -5.331523 -2.2840004 -0.51417685 -5.3712225 2.6717103 0.7069173 -3.4477262 6.5139546 -2.7597077 -6.5774117 -2.4562228 -1.8768474 4.515709 4.0522594 0.14599086 5.032725 1.3392146 3.622612 1.7455497 -1.5221242 -2.871548 2.6935112 2.592023 -4.540748 -2.855966 -0.28666407 9.363927 -4.4895306 -0.18068254 1.6261461 5.8957915 -0.57464033 4.1719112 3.6078053 -5.053792 -1.3935691 -5.262906 -7.805052 -6.3604074 -2.6788545 0.34751862 0.18324566 -0.56825715 0.34338987 -1.9994869 3.3524406 -2.4788096 1.2900217 -4.873309 4.6110697 1.0554422 0.6650873 -2.5904024 -0.62732095 -2.0564458 -1.3510863 -3.928597 8.757901 8.304455 9.800558 4.602257 -4.6359773 0.62478393 1.4950376 -3.022461 0.30270177 1.1004232 -2.7063816 8.353716 -2.0331342 -2.0343876 -9.16999 -0.57036394 -0.6340357 1.7211347 1.8717127 -0.1424695 -0.35829192 -8.681578 0.91356486 -4.4822793 -4.2556214 -4.913123 -0.44109872 3.2841482 1.341334 3.6353643 -5.465405 4.23662 0.61835396 -5.470335 -3.7894287 -6.499568 -4.052942 10.18162 -2.792369 5.7879853 0.8640833 1.5367165 9.516219 4.3809915 -3.920114 -7.248997 0.62693715 10.481405 -7.8326845 5.940279 6.7903996 0.59411526 2.5522478 7.139485 0.86440194 -7.558252 1.5965738 8.973308 4.0567794 -4.1151695 -6.9111614 0.10561952 6.355921 -2.368288 0.28284758 1.5112381 4.053077 11.688024 -4.892374 -2.4566128 2.3281083 -8.122299 1.932039 13.280174 -7.0428524 -14.755626 1.1828374 -4.9901576 0.8409086 3.7214189 -0.102219224 1.6691163 -10.455668 1.3917763 -1.5690756 -5.05031 -4.358935 8.906677 -3.086965 11.825036 4.9234743 -2.3805437 -3.878544 -0.47485027 -1.6081672 8.295595 -0.9678862 5.4148965 -2.8025098 5.4923997 -2.2300777 -5.7791896 -0.7486001 8.987331 -1.0109016 -6.0503325 -6.3204303 5.9195204 0.7189933 -9.822616 3.042211 -1.5063522 -0.16218846 12.096436 -2.7637358 -1.7535741 -1.3229877 -7.336836 -2.9471207 3.0998921 -0.6409063 -2.1319745 -3.1635728 2.9288576 -13.31088 1.6821604 1.2076869 1.0270311 3.139998 1.1173079 -4.3445024 10.204232 2.1861196 -3.5769398 11.902359 2.8620546 3.7664156 6.4643626 2.538128 -2.0432305 4.994375 -2.7223163 -5.0028872 2.8881872 -13.426629 -7.9001136 -5.558491 -8.494681 -0.1687594 7.356538 -5.4646487 3.6871715 -5.2920556 3.555879 11.746806 3.6001263 -2.1238217 -3.85479 0.36817688 -1.4640019 -0.5819997 3.2705119 -1.7943984 1.423441 -7.927165 -4.128953 2.2329097 -2.6149833 -2.8699794 6.6639056 -0.7018893 -4.5880265 3.5869193 2.4525037 7.562698 6.830714 -0.7266012 -3.6051667 0.58195186 4.2969584 -3.8453465 0.26671997 -12.064743 0.40923363 -3.108244 -8.946825 6.861613 -5.8483315 -1.4178069 -3.0475821 2.347644 0.8127181 7.554754 3.2669108 -1.3052431 2.7657745 10.267747 11.582853 -5.190471 5.298105 7.665456 1.1338458 -1.5082881 -5.8605456 -10.125402 -3.4178114 9.026827 3.9582224 -3.9675937 7.2168427 -0.74084914 3.5900695 -1.2308012 2.8249576 3.1623578 6.675209 -3.7245154 4.152171 -4.442909 1.873609 2.155166 -0.7066351 3.313587	Ethidium is the fluorescent compound widely used in experimental cell biology and biochemistry to reveal double-stranded DNA and RNA. It has a role as an intercalator and a fluorochrome. It derives from a hydride of a phenanthridine.
136351784	-0.22051474 5.8456635 -1.8704228 -4.416705 -3.515117 -8.440223 -4.011872 5.999184 2.7225184 1.5827895 4.4481587 -7.309701 -1.149879 6.770294 2.775548 -3.9917283 3.1797795 -1.0240809 -9.646959 3.7856073 -6.24213 -7.806893 -2.3941796 -7.6223826 -1.6360294 -0.48798126 1.238908 5.349047 -2.6284256 -5.840968 -2.982195 -3.200061 4.739403 5.568566 3.305328 6.6173544 0.012104176 3.701428 2.6832354 4.1532507 -2.2161384 1.4441118 -1.560421 -5.694967 0.99329 2.6083274 6.203449 -2.5388715 -1.8398168 2.1486316 8.904745 -2.1035542 2.7568219 9.007561 2.2789826 -1.223739 -3.2511835 -6.285195 -4.482528 -0.31750226 -0.6717123 -1.444461 -2.7494378 -0.9563942 -4.2264266 3.4018223 2.6854336 4.99368 -1.1517297 2.7762942 4.5492926 0.7438153 -5.908485 -5.0973263 -6.4448824 -2.9035413 -6.9277215 4.2763133 8.437942 7.440914 -0.71015745 -8.627822 -0.41751397 0.9761383 0.81880355 -0.8598297 -3.6626604 3.6504452 3.3261166 -1.7689216 -3.4613254 -2.2682295 -1.404047 0.98590475 -1.0107507 2.5806024 3.3089738 -2.4302094 -5.897106 0.52140236 1.0983063 -7.641719 -8.107752 -3.052538 2.2689571 -2.9172332 0.5646038 -3.1036687 0.84451807 1.3524535 -1.8390524 -1.2743579 -4.091221 -1.9155818 8.809945 -2.3875306 3.679227 -0.9414372 5.504603 7.8444505 7.0696344 -4.3983393 -7.2541785 -4.003567 6.3166404 -4.0032134 9.858529 5.6037097 -1.3210735 1.4032185 5.2912045 1.8358881 -11.675178 4.2174916 11.370803 5.8633575 0.44350982 -6.0421486 9.078065 9.059016 -1.7422196 -4.772263 -4.29026 6.31142 8.769041 -6.079779 -2.1673832 4.123529 -3.724913 0.297713 4.795914 -0.5631423 -14.852092 -1.6358746 0.0032701343 -0.9646478 9.107348 0.3334456 -0.43721205 -5.9074063 -4.2681127 0.69967026 -3.4695787 -2.7194273 6.5204535 -10.730323 9.822923 3.6136487 -5.5379524 -1.5967423 -1.2876362 -1.350642 7.982489 -3.5580509 2.465152 -1.0964019 4.433415 4.075741 2.7384734 0.76376486 6.009406 -3.3213644 -5.762809 -2.236944 1.3001196 -5.6159277 -7.713089 5.025452 0.768204 0.38839364 8.48123 1.2971884 0.2735574 1.0577725 -8.93118 -2.0767334 3.3975122 -3.335352 -2.5900767 -4.287185 -2.3382843 -6.355664 1.4099965 6.549605 -2.3274822 1.6729 4.3017454 -2.7485523 7.790083 4.723881 -2.8639894 6.4660234 1.1975397 3.154963 9.233113 -0.16344619 -2.668199 1.6713401 0.7827025 -0.37023497 1.7726046 -6.7350707 -7.8821583 -0.13466142 -8.030719 -1.6282095 7.7256494 -4.1808496 1.2481155 -7.0324087 1.4033232 8.22522 -0.77981025 -2.1528068 -1.2819374 -1.2392235 0.40585423 -2.4147673 3.6459928 0.522698 4.2607074 -7.1435227 -5.765747 0.5012739 2.1387365 -4.9715843 5.8270836 4.660357 -1.9521486 0.48703912 6.041954 3.2455745 3.5377893 0.5360961 -4.8793716 0.050192647 4.2505007 -5.743351 5.05855 -8.211184 0.96414566 -6.1263056 -4.4855137 3.8986123 -8.031412 2.1325932 -1.8787022 1.9438598 2.1737459 1.498233 4.301517 1.5206803 5.4206758 13.698153 8.94092 -3.1136308 6.989582 2.105685 -2.1453307 -2.3677073 -6.747711 -4.847576 -3.3220704 2.8753726 4.5341883 -5.767625 3.0908313 -0.8865911 3.209895 -1.2915881 6.0998316 0.82304966 5.820565 -4.3888726 1.484781 -4.9137096 1.2335697 1.09014 3.6759968 4.271925	Pyrroloquinoline quinol(4-) is a tricarboxylic acid anion obtained by deprotonation of the three carboxy groups as well as the 5-hydroxy group of pyrroloquinoline quinol; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a pyrroloquinoline quinol and a pyrroloquinoline quinol(3-).
442793	-0.87193704 2.9696443 0.5692693 -4.1870446 1.3184458 -5.882477 -3.6057084 2.873202 -3.7894485 2.6603115 5.6359344 -8.488455 1.2607499 4.107852 2.2914155 -2.0796912 1.5343977 1.804354 -8.467431 3.2246091 -4.7357254 -4.9386477 1.0931475 -8.694178 -0.78196204 2.0386083 0.97795105 8.050822 -4.0147223 -3.8085458 0.44581297 -3.5902 0.4088642 4.595175 2.0417576 4.761981 -0.70550543 6.100298 -1.0804286 3.0686355 -2.1665516 -1.3050241 0.28123334 -4.00231 -4.028918 -2.2566283 2.9069176 -1.1148818 0.5395944 6.236944 5.0879908 1.5184419 3.3211343 3.6337352 0.7189387 -1.3830311 -0.54846716 -2.263197 -1.4613717 -1.9453739 -2.384466 -6.1510377 0.72882617 6.7470493 2.1508138 -1.0319371 0.82655585 -0.8471051 1.5904808 1.7744026 1.1851 0.59663665 -3.063086 3.6283643 -2.3272579 -1.1978073 -3.9213655 6.3017883 4.1616096 4.669129 -3.0357242 -3.280971 0.5569931 2.1530075 1.901226 -2.5090473 1.2157476 -0.11294536 9.610726 -2.7722602 -0.33830738 0.5954237 1.7860222 0.07965909 1.7730882 1.5737369 1.1542015 -0.056983247 -0.7909272 1.3605071 2.1689675 -1.3287766 -5.470444 -3.6291802 -0.8859974 2.8774822 -0.5873144 -2.6767862 1.5946265 4.1139865 -4.3566585 -1.0361811 -7.0482054 -0.9665711 3.6479716 -2.0871227 1.6397203 2.307999 2.5683384 5.435444 5.7796545 1.6020494 -4.975316 -1.3972216 4.471446 -8.353548 5.8135877 7.4717093 -2.3564432 2.909417 6.792185 -1.0677205 -6.572031 2.469828 6.868961 0.5977443 -0.64095265 0.066496134 8.770066 2.8495536 -5.1979737 -0.33040175 -1.6208187 4.007129 8.484632 -10.225292 -1.7165439 3.3432949 -5.47983 3.3863082 4.539619 -1.5945098 -9.82516 2.4152734 -3.1510365 3.0194376 5.6732416 4.6009336 6.3849616 -4.2006073 -6.9511147 1.2160941 -2.3579843 -4.9184456 6.9901037 -2.170457 7.652861 4.893152 -3.7213862 1.3569121 1.9405199 5.352689 2.899478 0.44964555 0.07324974 -1.1673282 8.258846 3.946686 -7.6869698 -6.0651836 4.41968 -0.5483683 -6.5350657 -0.7278042 6.0770326 0.9174675 -4.834901 2.5199928 2.0047078 4.88674 3.712186 4.872781 -0.46453863 -0.9953282 -2.712372 0.6713073 2.3699844 1.4338663 1.6472255 -0.59263045 -1.9722735 -3.8895645 2.9468992 2.9386423 0.8306138 -2.6087937 -0.7926755 0.013281047 3.5030613 3.0948973 -1.7950878 2.3731353 2.4981928 -3.5240138 1.3215147 -0.2701238 -4.241913 0.3979175 3.3534982 -3.585709 0.5917771 -0.13251264 -4.467183 2.4788473 -11.011561 0.8027821 1.1362412 0.79276794 -3.1243656 0.03961926 2.2902193 5.2931647 -1.9271216 -4.8512497 0.7263547 0.72888356 3.6072042 0.15096128 -1.9163022 -0.95584035 0.30482236 -1.999563 0.5430527 -1.4470983 3.4358258 -0.47707787 1.1668568 -0.93108684 -3.3430471 3.2342513 3.478209 3.5772083 1.1737335 1.3004344 -2.4061494 -1.7969878 4.4072337 -4.6228757 -1.753244 -3.5205088 0.9399755 -5.4468026 -2.640952 0.103738114 -0.070010446 1.3211113 -0.09900094 -1.8010033 3.6839902 0.44280577 0.0069322437 -3.0294838 0.89654523 4.8253803 6.2274303 1.5962257 0.19642183 0.89061004 3.1674135 -1.3391645 -6.7297974 -2.6548874 -3.5641644 2.6587489 6.9424834 -0.5318812 3.5025108 -1.1308343 5.5997896 0.44809502 4.0339465 2.0592158 6.242479 -2.9455714 1.6992265 -6.600055 2.0364585 -0.78358686 2.3973804 5.4051585	Gingerol is a beta-hydroxy ketone that is 5-hydroxydecan-3-one substituted by a 4-hydroxy-3-methoxyphenyl moiety at position 1; believed to inhibit adipogenesis. It is a constituent of fresh ginger. It has a role as an antineoplastic agent and a plant metabolite. It is a beta-hydroxy ketone and a member of guaiacols.
7476	-1.6383176 2.0655284 -1.0916253 -1.8904308 -0.42445934 -4.216178 -2.9992695 0.87983954 -1.6619966 1.3090373 3.719083 -3.4688208 0.72882915 3.9087062 2.18125 -1.0040696 1.1402433 -0.048724283 -4.770221 2.243575 -1.3273829 -1.4150196 0.056443736 -3.5466707 0.025505468 -1.1475356 -0.48451394 4.620271 -1.2283233 -2.3458629 0.17750882 -1.0061698 1.8010699 1.897006 -0.16975111 2.6582723 0.80569804 1.2472215 0.68208593 0.20669664 -0.46095476 3.1590621 0.14603162 -3.2045696 -0.002083689 -2.6655471 3.282816 -2.123804 -0.3911714 2.0668263 3.9911795 -0.8801284 1.7250676 1.9673053 0.2439352 -0.3954329 -1.7738898 -3.0980306 -2.3240309 -0.36814266 -0.31811696 -0.09027125 -1.1480012 1.3956861 -1.3892376 0.66937315 0.46049127 -0.6262355 0.11310308 1.933164 0.5757222 0.9915595 -1.4023349 1.4615064 -1.0475926 -1.2172728 -3.8242288 2.4496484 2.7563982 3.3021636 0.066359535 -2.4872525 -0.13023813 -0.23688796 0.16608645 -1.3845307 -0.20052373 -1.8343682 3.675246 -0.56435543 -1.3786137 -2.369737 0.64541304 1.5527341 1.0884626 0.52351844 1.535184 -0.39044738 -2.281706 -1.1797976 -1.111315 -2.2940803 -2.7260306 -1.6668614 1.1305342 1.3930206 -0.32098016 -4.1554923 0.67162704 1.756278 -0.97821045 -2.26633 -3.356933 -1.2849442 3.2412367 -1.5236431 2.704514 1.5745665 0.3075834 1.9594152 0.20849687 -0.45914412 -0.7429955 -0.34871498 3.336381 -3.493102 2.970657 2.776962 -0.46985188 1.4291024 2.6059065 1.3595344 -4.513354 1.7004732 2.7748494 1.875099 -1.4974871 -0.8153493 1.9845268 3.0752478 -1.5621128 -0.45619908 -1.2173196 1.4156606 4.653248 -4.5563846 -0.52689034 0.6197699 -2.6640954 1.410391 3.355694 -2.0612993 -5.849141 1.5205474 0.14599997 0.09734531 2.029792 0.002851531 1.8334289 -3.7016726 -2.2409427 -0.30108526 -0.8573239 -1.7521822 3.3817396 -1.8099792 4.6364446 3.3131092 -3.5913124 -1.3785745 1.2182844 0.61456 2.390036 0.6049023 1.0159738 -2.133759 2.7421517 1.6360675 -2.9079702 -0.7436892 3.422969 0.19587794 -3.4156141 -0.71500844 1.5375757 -0.20982586 -4.3541317 1.6443166 -0.89149123 0.100027576 2.9332507 -1.326557 0.7869603 -1.0562655 -2.0867217 -1.1603091 2.567501 -0.41604906 0.05755192 -0.0875941 -0.36733568 -3.8373084 0.37303743 2.0197067 0.51481825 0.7017967 0.4513863 -0.11935997 3.2650807 1.9503453 -1.4157411 2.7823932 1.0122917 -0.24242958 2.4448211 1.3365182 -1.3712088 1.7679441 0.5324043 -1.1779035 1.9550502 -2.83059 -4.106643 -0.7034922 -3.1735811 1.0431612 3.2761002 -0.012187704 0.34357208 -0.9156114 1.4695251 4.81488 -0.4479478 -2.4290667 -0.607409 0.7924213 -1.7551768 -0.47965106 -0.3304125 -0.8971281 0.12028086 -0.6080673 -0.6909171 -0.09834531 -1.4861572 -1.8412081 2.313293 0.44635043 -2.1241457 0.95954895 0.31696475 2.3402534 2.291109 -0.55322045 -2.2914147 0.09186855 0.7614161 -1.1922569 0.52653384 -2.6184332 -1.3196597 -2.1754105 -2.7514858 1.4869833 -3.104863 0.24103934 -1.5615709 1.1918328 0.2030243 1.1652694 0.71623856 -1.8208542 0.9556704 3.9607484 4.318205 -2.4856627 1.2502952 2.7761953 0.79411334 0.50914276 -4.8353353 -2.7030334 -2.7427518 3.2036664 1.4556892 -1.7656016 2.6668615 -0.02875103 2.337598 -0.513715 1.6588349 1.1297591 3.8305583 -1.682155 0.6327087 -2.7068665 0.4286648 -0.06563551 1.089368 3.525456	4-methoxyacetophenone is a member of the class of acetophenones that is acetophenone substituted by a methoxy group at position 4. It is a monomethoxybenzene and a member of acetophenones.
6440793	3.0437431 6.0033383 1.3352458 -3.806979 -1.1027569 -5.784972 -3.9615176 2.4936466 -5.9963155 6.8324947 8.689616 -6.1272407 2.6961837 1.2716689 1.7939365 -4.2811675 4.2436023 4.4440885 -11.570774 2.4944556 -1.3205343 -3.3453054 -1.6693734 -8.87101 -4.662967 5.838426 1.4803718 10.691778 -3.549014 -6.1309977 0.035991848 -4.7208457 -1.7455165 5.56619 12.030023 5.5517178 -1.6386817 9.706688 -0.5842508 4.2790117 -0.39489812 -6.136445 -0.86504495 -1.4324113 -7.963755 2.1176248 -0.40537053 2.3557374 -1.8808806 5.940115 6.884673 3.2522564 7.136178 5.668688 4.063956 -5.2341485 -1.4715759 0.36444092 0.2629923 -3.6108308 0.50355905 -8.936043 -0.9287578 11.4010105 1.8701531 0.3124194 2.0200546 0.16479406 4.613861 -8.39511 2.7028174 -1.3513092 -4.5983186 2.3376265 -0.19540673 1.7377504 -4.1102204 8.274654 2.3624961 1.4981544 -4.36899 -0.4934529 2.1569436 8.607713 1.7629647 -0.6441201 0.37830746 0.55240166 8.53983 -7.993098 2.0101194 4.3780904 7.127458 -1.9057906 -2.0182385 -1.6044165 0.4887601 0.7271711 2.7647007 1.905271 3.5761726 1.0971706 -6.162912 -0.626286 -5.187011 5.874865 0.12262435 0.019458435 3.717911 6.835259 -4.3927274 2.5215964 -8.871398 -4.404372 0.3209975 0.432045 -5.397644 5.948086 6.864281 9.203316 11.937979 1.8299198 0.4911935 -0.20775776 7.776332 -17.86851 9.166004 11.159007 -5.0972238 9.300485 9.171109 -6.0545497 -4.9233184 4.2124014 9.300694 -2.582187 4.457593 1.2731924 11.871714 5.114888 -3.3759913 0.02984178 2.5319998 5.3414555 9.983261 -12.942285 -4.297691 10.282566 -8.774809 -0.40235353 0.59307635 -1.1791259 -10.437185 1.8325049 -2.4980488 2.5811715 3.174262 8.267144 14.367639 -3.7393227 -12.545323 4.22614 -2.8318746 -5.3925414 7.670802 -0.1890144 6.223261 10.090571 -4.994208 4.928201 1.9421346 6.945278 0.7334999 2.3900437 -1.5401872 1.549838 11.711564 4.1989617 -6.3316865 -4.3901796 -0.42977452 2.5516226 -5.2716618 0.54994446 6.9740133 2.4621537 -2.6027067 -2.400578 4.014285 5.5908456 2.1594648 9.419609 -0.06950202 -0.4006165 1.631032 5.4937587 4.7699833 4.120062 5.3792453 2.6615407 -1.7103856 0.8228938 2.7265759 2.7811613 3.5840232 -5.142564 0.6404303 -3.950819 0.9528646 -0.978902 -2.5869358 1.574839 4.7056007 -9.775408 3.0166845 -2.1739383 -0.36827132 -5.475405 6.2154665 -4.5874634 -3.7094123 7.464288 -5.6538057 5.212706 -14.384791 2.737914 -8.192401 -0.7580549 -4.152929 5.017621 4.1142607 0.8370017 -1.3191202 -3.8438122 1.3853416 0.4962138 10.956166 -2.386538 -8.307378 -5.455206 -2.4839554 -2.1754363 0.5461681 -1.8432053 1.163892 3.2520397 -0.5080662 -1.5470784 -4.5384717 8.74185 8.5993805 1.1038836 -2.4920561 2.4177678 4.6018662 -2.5532875 8.642373 -5.1141434 -8.880465 -4.951724 2.3025105 -5.621511 -2.7753537 -3.1969907 2.2264893 0.9881953 5.9690256 -4.082516 8.078825 -2.6345034 -5.176573 -1.6869785 1.4634645 1.7767845 0.7257682 12.197393 -1.35709 -0.64131147 6.41199 -4.1444664 -6.1401367 4.310863 -1.7648933 0.2990228 6.712213 4.345451 -0.3744964 -4.3012123 8.384715 6.729023 5.0586796 0.049137518 6.8150115 -0.7675495 4.16913 -3.8468566 3.331389 0.5435484 2.0672827 3.227935	(11R,12S)-EET is an 11,12-EET in which the epoxy moiety has 11R,12S-configuration. It has a role as a rat metabolite. It is a conjugate acid of an (11R,12S)-EET(1-). It is an enantiomer of an (11S,12R)-EET.
83153	-2.1580644 6.9454618 0.35897866 -8.166346 1.9834336 -10.24125 -5.751674 4.6893964 -7.376376 2.134757 5.4973617 -5.6532335 1.0948836 1.0700923 1.3807961 -4.219352 0.82969034 0.45001513 -8.802862 5.390802 -8.036743 -3.6532314 -2.6745036 -8.078234 -0.47024575 0.7795217 2.0820837 4.9873266 -3.5355382 -7.5320415 -2.0237796 -4.321772 2.1630678 3.2259796 -0.40231347 5.655933 2.5416 3.7146664 0.7469481 6.998595 -4.687439 1.1321265 2.2127297 -2.3629081 -9.281321 -2.9941504 4.790906 0.0075664185 -3.7067614 5.78493 7.6568174 3.1512392 1.1408737 4.420339 0.9075719 -1.8620933 1.7601839 -2.544742 -4.1752424 -0.9891703 -1.3081378 -0.74019134 4.853527 3.152424 -4.423525 6.1741433 0.84175825 0.55965835 -0.6740351 3.1371336 -0.6489285 6.7985134 -6.0934033 1.5264316 -3.5620205 -0.48894873 -3.857174 2.5102873 1.8493569 8.539941 -3.783755 -4.7947593 -0.10384617 3.45824 1.1149894 -3.0612378 2.5016632 0.84213746 7.3466277 0.19290745 -0.2894472 -4.8135004 -1.8600186 4.2733665 -0.2699738 0.73164415 -0.71818584 -0.66042984 -9.560119 0.9533494 -0.52700084 0.88863 -5.3101945 -5.505767 2.9823334 -1.8486718 -0.53371036 -3.6694324 1.2847469 4.35916 -4.868367 -7.6715245 -7.2353964 -0.3564173 4.3142433 -4.5652466 5.4591184 4.6369085 1.2083008 6.0301313 1.1918024 -1.1456258 -6.6652036 -0.8249731 9.507979 -8.543409 7.334539 10.893335 1.5663441 0.8249981 10.983675 1.8482676 -8.06641 6.6298857 7.0005946 0.89780366 -5.307709 -6.2059565 7.020548 1.1896734 -1.195581 -1.2409333 2.171637 7.304407 13.70207 -11.073286 -1.0034207 3.540829 -8.564372 2.1631691 10.459427 -5.836894 -9.773761 2.5864239 -3.0960312 0.61643946 6.779676 1.4154737 5.2181463 -7.8501177 -7.2890873 -0.71805036 -5.3841267 -6.634933 4.768023 -6.107871 15.260467 3.8691208 -4.448068 -2.366645 -2.4298558 1.2656226 6.3886704 0.23228028 2.8217149 -6.4519386 11.915681 4.852991 -13.463681 -10.018218 11.544837 -1.6339161 -7.275438 2.478168 7.629733 4.498568 -6.865219 3.0749962 -0.101314016 3.1842864 11.071868 1.926072 1.3061206 -6.8028255 -6.0679536 -0.6926112 3.4399252 3.647701 0.5911434 -2.5662816 -3.8095074 -10.854779 1.8551776 4.680019 -0.22723936 -1.3773289 4.696572 1.1710981 7.1946535 5.5216103 0.49674302 5.8827744 2.1047204 0.50029576 5.3654804 3.438346 -9.685745 1.2236365 2.1153505 -2.1615386 2.2608788 -3.9779956 -7.1901274 -0.043370157 -11.179607 1.577697 3.6966534 0.34316516 -4.461775 0.5985286 0.95484775 7.854966 -3.645886 -2.8942504 -0.5467155 2.2339184 0.4402033 0.11285606 0.13793854 1.4396329 2.556653 -2.473356 -2.7737796 -0.24212003 1.2218577 -6.131272 1.4706769 -1.6305001 -6.9104114 4.0906696 5.5640535 7.9487405 1.7298113 0.62006044 -5.729843 -0.18226194 8.54976 -5.1067214 2.3043566 -5.6652384 -0.20673105 -5.562514 -5.2150984 2.0959072 -3.233445 -2.0497744 0.67107695 3.5780153 4.5897627 1.1004007 -0.34719047 0.114553854 3.4301207 9.024009 12.523932 -5.1328697 0.87321055 4.7704926 -3.2998137 -0.585234 -7.846414 -6.221728 -4.1555567 7.500151 7.379729 -1.6345091 5.6946917 0.92692924 5.4115105 -2.503045 9.333559 -0.66298485 7.039644 -3.6438818 0.14810008 -5.8703027 2.0940247 0.2164647 2.6383815 4.9108686	Gly-Phe-Phe is a tripeptide composed of one glycine and two L-phenylalanine residues joined in sequence It has a role as a metabolite.
13831140	5.3459897 20.08264 6.7382593 -18.277195 8.206876 -30.880817 -3.3346434 17.890749 -5.2639556 12.868997 13.243976 -27.959984 -5.7020283 -5.953308 -1.5212542 -11.762536 -0.14614904 5.0802865 -43.291317 12.217659 -23.883226 -28.157785 -8.376732 -36.94851 -14.949228 18.06844 6.5447946 26.082968 -15.377073 -20.256567 4.9860563 -15.354373 -3.965504 23.809849 30.152697 16.21119 -15.496109 44.535313 -6.0921373 19.364662 -17.62447 -14.077351 -3.779892 -4.1158376 -31.238604 -2.1430984 -6.6497116 13.657772 -1.7188725 36.086723 25.415245 8.810005 22.137726 14.34683 25.46333 -18.073278 4.7644453 6.244759 -3.5247872 -12.158937 1.2084275 -36.37964 11.10036 38.40666 10.070017 3.5698895 4.6741834 -3.0048132 9.017068 -6.992968 -0.93774575 1.3128322 -25.543184 22.020319 -6.586001 -1.2325711 -18.72385 24.59928 2.7898898 9.136388 -29.764553 -11.302165 -2.717781 19.682653 11.102392 -9.180908 19.307648 11.445729 40.804306 -15.505768 4.072958 15.9169035 11.473322 2.4949903 -0.70391434 -2.6957588 12.398409 -1.5956166 13.139786 13.490278 23.172691 13.218007 -26.535612 -6.9423623 -13.340665 13.5716915 -0.8880201 4.990836 6.9606066 31.166254 -21.874886 13.828306 -19.62679 -2.8809981 15.988059 -9.533612 -7.2485337 16.895342 24.153912 27.23942 34.69228 12.248605 -30.877888 -6.119104 14.293484 -47.218243 34.78382 35.863503 -9.305799 22.389133 32.67163 -10.390302 -23.816263 28.57824 35.910786 -6.780777 13.196747 4.672598 48.531227 8.152533 -23.141933 0.6409725 -0.75193524 17.86427 47.962826 -45.090816 -14.738916 40.212734 -29.15526 7.9161077 16.515362 2.6879704 -28.054398 11.0182295 -13.329563 14.561042 34.204998 37.16643 53.276012 -5.7944946 -41.095352 5.753763 -24.547674 -19.944092 23.275385 -2.9389307 42.96419 27.651985 -23.82464 17.218882 16.311546 35.653416 5.569447 1.4261549 -10.269914 -1.2811822 47.66361 26.76787 -32.781487 -38.515522 -3.1305842 4.017637 -22.94035 4.7263985 21.666773 9.370628 -5.8672886 -3.2097244 19.41154 22.933844 13.993359 39.035072 -4.758155 4.0821943 -0.72258687 9.351415 6.5949616 17.108622 11.058244 5.308086 -19.143885 -7.577316 15.519573 21.614292 11.1258 -18.510069 1.6787596 1.9300891 3.6433542 14.2894 -4.515421 -5.9365907 7.2334905 -22.662228 -6.048887 5.6823826 -22.526545 -5.488105 26.373857 -15.248861 -11.916906 16.163862 -12.036037 21.298634 -51.04685 -3.20753 -22.68727 8.130189 -14.196952 23.039368 1.4057708 9.294201 -12.64652 -13.569407 3.7937179 2.282541 38.465824 -0.9121689 -23.922659 -4.3727217 -3.225801 -6.29945 10.574664 -10.8020525 22.389797 8.854162 3.5728202 -14.224898 -14.026355 13.883258 20.407125 3.2901816 -8.400673 10.396484 3.724506 -0.25852144 17.083456 -30.177368 -20.097647 -4.1851563 0.25283748 -20.928812 1.7694426 -14.641314 19.339766 -2.219764 7.475208 -11.961733 29.168804 -11.625958 -8.02326 -9.506888 3.9876666 3.6320193 19.816772 34.99564 -14.869276 -21.461567 23.603987 -5.3118196 -13.970339 -5.3968515 -5.146874 -1.9979728 30.043085 0.828534 2.2678254 -6.1524696 22.78415 10.063154 26.188366 -1.6668487 31.470118 -6.620879 9.822262 -38.695248 8.506157 -2.3357513 17.159735 19.622208	2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate is a member of lipid As. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate(2-).
57066358	3.8544235 4.5859714 -2.2007086 -3.9621017 -4.5607643 -9.153899 -4.719525 -0.23997915 2.6797447 8.815492 3.903708 -9.877607 -2.7833679 11.40127 2.2471683 1.4718567 7.344863 -4.6107306 -11.837369 6.77627 -9.797568 -11.106609 -8.628665 -3.717459 -9.653509 4.3123865 2.1124077 16.600323 -0.91269547 -6.80543 2.7269344 1.2232772 -2.818674 7.493445 13.481671 1.7536874 -3.1452832 5.608037 -7.550652 2.2261593 -6.627384 -0.006968543 9.912988 -1.1729584 -3.8226838 -3.4988594 3.2999249 -0.26166618 -1.1790388 9.257638 6.563256 -3.5579605 7.3840423 -1.4839033 4.70187 4.2174497 1.0789195 6.6802526 -1.5518775 -1.3560565 5.498688 -11.236342 -1.1999322 12.266525 -3.686883 -1.4629412 3.8068306 6.3426905 1.2940582 -6.8173566 -4.7851353 4.004241 -9.043405 -0.2553896 3.526552 -6.732539 -4.5455422 10.964017 4.6132927 5.741513 -3.9804895 -1.0099322 -1.4192932 7.7211204 3.7884283 -7.877796 7.6664786 -3.3960395 14.599612 -5.0991707 3.3097796 -1.3635929 -1.7111385 1.0709772 -2.094966 5.7734914 -0.54533184 3.9090068 -4.758115 -1.5229726 2.5701568 -6.852011 -9.975643 1.347961 5.8304157 4.1884847 -7.8415027 -4.8941197 -5.466724 7.932154 -9.673835 2.1854222 2.6282768 -0.7813848 7.5016236 -7.3629775 -0.5451082 1.8784914 7.3496203 9.828873 6.529595 3.774772 -5.752669 -2.4647326 6.349554 -14.063911 11.722683 7.8966427 -6.915806 7.3314466 7.785806 1.7031643 -11.565663 2.7566078 10.408648 2.661947 5.704786 3.577116 12.569132 7.815376 -9.182063 1.441786 0.6702527 4.860342 4.8254194 -8.955006 -6.9583783 6.4111333 -7.0904837 0.76136816 -1.6324695 -3.7358809 -10.064318 4.7032485 4.598438 -2.6453917 8.278792 5.6658497 9.517558 -3.629056 -8.362992 2.8045697 -7.112965 -5.394789 -9.791677 -2.233965 11.236988 2.7769272 -7.029285 -2.882987 -0.057964355 7.6434793 1.9266531 2.6087413 -3.3173575 -4.750856 2.8749282 11.205868 -6.027714 -1.7866517 -2.3177674 6.6327457 -7.8980417 -0.41480413 6.077501 0.1722597 -1.2990583 -0.21784152 4.1883707 5.9975667 7.528529 8.815878 4.073445 -5.8656936 2.9890976 2.1704314 6.3882394 1.6812916 3.6916158 4.4576664 3.245979 0.017001003 6.8950663 8.865052 4.3959107 4.6020346 4.247356 -1.1694157 3.1306736 6.3442354 0.9940985 -2.544952 -7.2032914 -6.7370396 -1.3538944 3.5527585 -0.08515315 -2.535178 1.3209833 -2.201303 2.665502 -6.4227796 -5.04839 3.0632563 -2.7247112 -8.513808 -6.5484405 2.4642324 -1.41573 6.974571 1.4701577 0.8473842 3.761629 -1.7706459 3.2424297 1.5397755 6.541528 0.3730867 -1.7084436 -8.51505 -8.9634285 -0.36249056 -2.9378848 2.6534047 -1.7020917 1.163521 -1.9436285 3.933212 -4.224042 -5.8744326 4.65704 2.0799143 -4.2811403 5.567296 0.82985276 7.0926847 5.6689196 -5.336827 -0.88429755 5.7282624 -6.862658 1.4939369 -4.5141487 0.6988672 -2.9102125 -2.2286873 3.477963 -2.4186528 6.0483046 -0.87947565 -0.94024837 -3.8861825 -5.2056026 5.879711 10.309424 0.8625703 -0.22701442 -0.84467256 1.0682234 -5.928246 -9.348707 -3.0488496 1.0207055 1.7083259 4.394237 -8.065069 -11.701375 -2.6082768 10.7286625 5.382019 3.3714309 -1.302248 15.329868 -2.304595 -4.772187 -15.789017 1.3478298 -3.5042884 2.4379654 5.9606986	4beta,7alpha-dihydroxycholesterol is an oxysterol that is cholesterol carrying two additional hydroxy groups at the 4beta and 7alpha positions. It has a role as a human xenobiotic metabolite. It is an oxysterol, a 7alpha-hydroxy steroid, a triol, a 3beta-sterol, a 4-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.
86289765	0.6401769 7.061794 -0.7500459 -4.4608254 1.4942154 -11.383487 -4.6589613 5.2906127 -0.14215688 3.263636 3.1712933 -5.884956 -0.6462187 4.827463 2.7249708 -2.2147777 4.2603855 2.6726742 -16.649885 6.59677 -6.4958563 -8.352826 -2.7675574 -11.238773 -4.922698 2.4694502 -0.15966596 11.022169 -4.3698983 -6.93649 -1.2809902 -3.6670725 2.1891012 6.670319 9.089088 5.4294724 -2.0283709 13.745412 -2.2928352 4.6061344 -6.0977597 -0.2326318 1.4492579 -2.7735653 -7.0543246 -3.3536625 1.9525058 1.7508678 -0.2617907 10.241322 8.641353 -0.42841846 7.1509943 4.011637 5.326975 -5.3753705 -2.7540817 -1.8189565 -3.1543052 -0.9992342 -1.384198 -6.186407 -0.18066649 10.51967 -0.99670184 1.702584 -0.8571845 0.9681925 2.930528 -2.7460694 -0.70577943 3.801505 -6.9858203 5.34346 -1.6608692 -2.083549 -10.069706 9.339456 3.4166439 8.586019 -6.647094 -4.934537 1.2238822 5.7092047 0.33362535 -3.237475 4.0582914 0.24573335 11.786367 -5.5260386 -0.8957368 1.966741 2.4032514 1.9644971 -0.50039345 -1.5464144 2.565603 -2.081146 -1.7462783 0.4134295 2.6475914 -0.5210454 -8.917762 -3.8988345 1.6943686 4.6932716 0.7345469 -6.3196387 1.3355628 8.747692 -4.4724317 0.37040907 -5.2287154 -0.88388205 9.291493 -5.8005505 2.409295 4.7266617 6.59521 9.954668 8.570788 1.697621 -11.161233 -2.5711741 8.252378 -17.891653 11.852478 9.071275 -2.4768708 6.487306 10.373277 -3.9113085 -11.541072 8.964355 13.250129 2.8082974 2.3710485 -3.351554 11.18308 9.499569 -7.2279043 0.483613 -0.71256137 6.1867614 17.208479 -12.639149 -6.1177588 11.761397 -11.654915 4.1751704 8.956792 0.45675948 -13.182774 2.349991 -3.7745588 3.8558974 11.731484 7.931617 14.348186 -7.127058 -12.798165 1.7322762 -7.462303 -5.786031 6.391397 -3.6486537 16.080172 10.420499 -8.72375 1.7509581 3.7335687 6.6530414 4.139384 -0.46238065 0.2736894 -2.6272683 12.299606 7.1001573 -9.3636875 -7.962101 4.911567 -0.60211325 -8.629216 0.44435382 7.602004 0.61878884 -6.5554194 0.14213291 2.2007596 4.641743 9.755392 7.433755 -0.83277124 -0.8923205 -3.5922034 2.266373 4.7205153 3.9444902 2.497281 1.0375477 -4.721033 -6.5979567 5.7060804 8.082958 2.355524 -3.0658123 1.7814717 -0.14515036 3.4915059 5.8985486 -1.8291852 2.6208827 0.24525294 -7.6569376 4.066859 2.5503573 -6.149221 -0.5787175 4.216928 -5.019113 -1.1561214 -0.6777229 -6.7994175 3.2141027 -15.695209 -1.5604699 -3.7543023 0.6573745 0.22534262 2.5960817 1.798361 5.6558466 -0.90201014 -2.816523 -2.5133026 1.4786938 9.671204 0.6229253 -5.6237874 -1.7341747 -0.21908343 -5.0304947 -1.4833444 -0.65715754 3.54306 -1.8273478 3.6659417 -2.0909865 -5.019764 3.419497 7.07454 3.3378713 -1.3840265 0.95524585 -1.8035425 1.8095279 5.9516134 -12.865474 -3.0758142 -4.342404 -2.7114563 -5.4725695 -4.339074 -2.3991296 -1.1978339 -2.699666 1.1837223 -2.9747756 6.686599 -0.9324351 -1.6406143 -2.370686 3.5633442 6.9291964 10.242124 5.1374216 -0.4763724 -3.344048 2.7401588 -2.723568 -6.6171546 -7.403185 -3.4312663 2.1763325 6.579448 -5.1920466 1.3944168 -2.8346498 9.190008 1.3434153 6.65629 -0.7829049 12.70813 -1.9659669 3.6527696 -9.863518 3.3489547 -1.9655691 5.311385 7.474432	Icos#18 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 11-hydroxyundecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an 11-hydroxyundecanoic acid and an oscr#18.
3778	-1.3397553 3.846593 -3.6339867 -3.2812243 -2.3125212 -2.8979857 -4.606003 2.7761433 -2.4041898 1.0005084 4.0465612 -6.5460896 0.20796892 9.193103 1.2789484 -3.2286484 2.1901674 0.17315951 -6.3084764 3.445988 -3.9580853 0.09562576 -1.888728 -2.713824 -1.1441576 -2.9999514 -0.15765923 5.6733613 -1.9259608 -4.701134 0.10749008 -1.5724065 0.10521373 3.2021894 1.5706623 4.2993875 3.207542 -0.6557171 -2.3670423 0.12038295 -0.24431516 1.7385949 1.8090755 -3.2008178 -3.7884657 -0.86970764 6.5777955 -2.682932 1.6264973 1.1151123 5.6810913 -0.39696896 1.3524578 2.2869844 -3.4214463 -1.6800362 -0.4575398 -4.5367675 -4.336755 -1.4800142 0.50673795 -1.5137284 0.37668434 2.9303963 -2.3477013 1.958657 -0.48993492 2.790912 -2.172813 1.9453025 -0.06367895 1.8906213 -2.9682143 -1.4420516 -1.7325609 -1.8545178 -2.3501675 4.818953 5.4249067 6.8507385 1.2891068 -1.3144906 1.1573842 2.9796584 -2.0612986 -1.8841646 2.3888268 -2.1995509 6.957151 -3.4586332 -2.9845052 -3.7470367 0.91058457 0.33540267 -0.7196649 5.4022465 -0.5135443 2.1607752 -4.1125736 1.3829328 -2.854711 -4.416451 -3.7641537 0.297034 1.4177403 0.15824811 0.96995604 -2.211748 -1.1463594 0.99796414 -0.76600945 -4.037407 -4.319231 -3.4952688 4.299747 -2.4161549 2.5962608 2.0892737 0.5773462 4.451554 0.46780378 -0.93428904 -3.0479598 0.98581666 3.8604238 -4.6262217 5.0532713 3.4197536 1.4090489 1.3361843 5.8046436 -0.07674663 -7.3846865 1.0856819 4.4724145 0.972089 -0.3811904 -1.3230634 1.5291115 4.855994 -2.6925924 -0.04550746 -2.0328844 1.6125438 7.2782183 -4.0830574 -2.6097348 2.8104885 -3.6349437 0.14054148 5.400626 -5.345334 -11.2167225 2.2977252 -0.7653088 -3.3801935 0.8242758 1.1961825 0.38746122 -5.1590314 -0.019006655 -0.37080953 -5.913669 -2.9521668 1.5155063 -3.0964131 7.741457 3.5350516 -1.9386637 -2.9659922 -0.5840342 -0.23583868 5.2548275 0.34141055 1.0896041 -3.7069006 2.82928 2.4191074 -4.7969713 -0.7842212 6.197311 0.3435355 -2.163324 -0.68742317 2.4738061 -1.0949507 -5.0556045 5.4216933 -1.7638502 1.1143959 5.3872075 -0.115242064 -0.41441864 -3.3415372 -2.180076 -2.574071 0.29626405 -1.219161 0.1212132 1.4269804 2.5718338 -5.84268 0.36226177 1.8429959 -0.23940514 2.7319615 2.570242 -4.063534 5.2427907 1.7935905 1.2051241 4.2080293 0.5724212 4.721262 1.4947214 1.201404 0.13877699 3.2147741 -2.5326664 -1.9781466 1.3128532 -8.0757675 -4.1815176 -2.8863745 -5.8664546 0.6233709 4.3090777 -2.6869082 0.026240505 -2.2299085 2.4924028 6.411709 1.5039389 -1.675307 0.6980032 -1.9329373 -1.9020633 0.43674603 1.7454112 -0.76811075 -1.2863392 -4.4919844 -3.0601795 -0.0019853725 0.05493111 -0.8908204 2.2943168 0.49130505 -4.6010914 0.92501587 2.6460407 5.251133 4.6296945 -1.549272 -3.9373546 -0.5450908 1.9913586 -1.5409482 0.6869441 -3.2733355 0.10500987 -1.3648417 -5.337142 2.5076382 -4.4200354 1.2744558 -0.91413474 1.4599632 0.28709885 4.078947 3.2082555 -3.8376687 0.08035901 5.905019 7.085763 -3.9892478 3.7305648 4.1362333 -1.020601 -2.5549672 -7.111114 -2.603691 -4.935471 5.890367 3.7398322 -1.3630344 1.2093474 0.027895749 2.7507718 0.25434458 1.6469299 1.2491636 6.8209276 -5.4549255 -0.07879667 -5.4996653 -0.8537262 2.401175 -0.16128999 2.276929	Propyphenazone is a pyrazolone derivative that is antipyrine substituted at C-4 by an isopropyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a peripheral nervous system drug. It derives from an antipyrine.
44263855	-3.020519 7.866524 5.3218694 -2.3399298 1.2156893 -19.51248 1.0826632 -0.47783267 9.232222 6.028083 1.1348398 -5.8685117 -7.1088796 5.0829754 4.735282 -3.9628851 6.0691934 -8.319412 -22.54899 11.921338 -6.0243344 -14.247777 -11.023328 -9.044634 -8.75219 3.4840477 3.5713964 9.610278 -0.5885191 -7.999571 0.8985826 -3.6173065 2.501019 11.218152 16.467407 2.244585 -6.872437 13.575175 2.8147094 2.858897 -9.2295065 2.657026 -0.24227005 1.033443 -5.4790325 -1.9486656 -0.3747055 6.590569 -1.2003752 20.615723 8.979457 -3.1076164 10.823727 3.321971 15.395573 -1.3113508 -2.008527 7.5821753 -2.9756093 -3.6971114 1.938999 -9.544961 1.3573837 8.752593 -6.130846 0.1271548 4.279599 3.245479 -0.26544333 -5.1404386 0.80461776 5.698208 -10.80472 4.308497 -1.5028145 -6.204128 -17.357414 11.409467 -1.8462063 2.7016828 -10.915835 -7.5366783 -5.726464 3.9912422 6.801466 -3.2309773 6.230307 3.2841165 9.856656 -4.0412073 -1.969427 2.4188077 1.9381776 5.602553 -1.8378114 -5.3446336 8.484682 1.356533 1.3589982 -2.298488 8.939211 0.71155226 -12.188737 -1.3579547 4.7682567 3.8652072 -0.5780197 -0.6397724 2.0002036 8.56449 -7.7676544 4.4890213 -1.0041468 -1.324582 11.53038 -8.469775 -3.4131982 4.943009 9.347234 9.055582 9.756688 4.118325 -10.862453 -3.1327336 7.257908 -20.872108 18.213081 7.816292 -10.720438 9.6946745 3.30906 3.061116 -12.446997 18.187134 19.370007 4.473434 3.6262908 -0.91578245 18.720419 14.333302 -8.275268 0.7138741 2.038575 6.1191106 23.6976 -11.167213 -7.9651084 17.969978 -13.742755 3.3001919 8.459496 4.376433 -10.18879 4.686744 -1.5807961 5.8962107 16.5197 11.869109 22.278568 -6.592123 -21.630291 0.9447887 -8.638324 -3.799201 7.3404274 -3.352925 26.58703 10.798207 -13.152001 2.6872203 7.989014 11.397963 7.5278897 -1.5199579 -2.1865733 -1.3968238 16.845793 13.898311 -5.630311 -5.2687917 -7.2823133 1.23644 -9.6511 0.47722363 3.0187721 -1.4570829 -0.28501606 -6.8619227 4.093706 1.2115004 7.7887444 7.0031013 2.5793977 4.3051147 -1.0495863 6.1485815 2.9137282 2.7228904 3.7804947 1.923988 -2.9250064 -2.5954866 5.8533435 14.658934 3.3956423 -1.8546398 -1.1817006 1.4581702 -0.095294945 7.7269607 -0.34940326 -2.7600136 -5.338014 -6.5447793 -2.5338929 8.1741 -5.432248 0.099437386 7.0867624 -4.250768 -1.4806707 2.3974843 -3.0236592 10.221364 -9.379666 -7.1339254 -8.503918 4.1462646 1.736813 5.0420985 1.6340454 3.7798202 -0.7104939 -1.8271128 -1.6048528 2.8462234 12.509582 -0.6508577 -13.3403015 -5.295311 -0.4790198 0.21213782 0.6762322 -4.303455 7.15142 0.619305 2.9862645 -7.7140408 -4.312794 -1.214168 5.619688 2.4116127 -5.12395 3.388805 6.0948257 6.753947 2.975872 -15.792415 -6.745939 1.1016812 -4.4218063 -8.889756 0.4529144 -2.9034293 4.520182 -3.5843964 7.4894133 4.800231 11.185162 -3.9189446 -1.3250709 -0.1364902 5.317413 4.0767536 15.749195 14.265582 -2.53385 -8.207726 7.3512673 4.1145744 -2.0786297 -2.2976632 0.44605535 0.26718733 11.464811 -6.6339273 -3.255843 -3.5048764 12.935958 2.9081988 8.8907385 -3.8442485 17.601517 -2.322194 6.218011 -15.739109 -1.6059301 -3.2623122 8.779012 5.753321	Methyl 3-({2-[(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]ethyl}sulfanyl)propanoate is a tripartite compound comprising an alpha-D-Gal unit linked to beta-D-GlcNAc, which is in turn linked to a CETE (2-[(2-carbomethoxyethylthio)]ethyl; 2-{[2-(methoxycarbonyl)ethylsulfanyl]}ethyl) moiety. It is a glycoside, a disaccharide derivative, a methyl ester and an organic sulfide.
446685	-0.15000997 3.9032586 0.72474194 0.11871849 0.11730291 -7.306081 -1.407658 -0.76637673 2.8904908 2.5407615 -0.36344373 -3.5545413 -4.4059124 3.5566118 0.7379495 1.3253704 2.809217 -2.653319 -9.664211 4.750305 -2.553053 -5.9487486 -4.219162 -1.9885972 -3.7441823 2.5838501 0.15990354 2.8514373 0.8341039 -1.9043956 1.2972202 -0.696979 1.227693 4.1122537 7.624648 -0.71614057 -3.336093 3.2862477 0.10332226 0.032374784 -5.253996 0.31791818 0.08964342 1.1846747 -1.6030498 0.19493426 -0.36098814 2.7233436 -0.56925017 7.860432 1.9269701 -2.0190616 3.5261633 -0.69298786 4.725971 0.32807958 -1.7774011 3.948353 -1.9008622 -1.7372481 0.9948835 -2.8942502 0.98563176 3.6123679 -2.3051436 -1.1794571 1.1647102 2.463449 -1.6000991 -3.0195868 0.20055683 3.056717 -3.7423694 0.39496458 0.8571324 -3.0351734 -4.940463 4.823916 0.3970066 0.77400124 -3.0798688 -3.1688154 -1.7760853 2.117935 1.5412635 -1.3192506 4.072581 -0.16949023 4.3587174 -2.1979992 0.6453865 -0.5688375 -0.7072364 0.57012534 -1.0039579 -0.61819446 1.9049051 1.4119318 -0.24812701 -1.7725408 4.1343255 -0.22200687 -5.45442 0.038522318 4.9739847 1.3368771 -0.46179718 1.3388871 0.24543288 2.1187143 -3.215043 1.0224736 2.2333598 -0.92979974 6.8977237 -4.758662 -0.53180283 2.438634 3.8093674 3.2341971 3.0932755 0.74894345 -6.1740265 -0.5284116 1.547339 -6.326914 6.3392234 3.1839395 -5.471996 3.152189 0.98079646 1.7783043 -4.461422 5.122965 8.528891 1.139839 3.5864103 -1.000794 5.600912 4.5400133 -2.5544028 0.33369654 1.9759076 1.1586865 7.671932 -1.0868754 -3.8982475 6.9122496 -5.3151975 1.7980705 3.884365 1.6661245 -3.8156028 0.57843006 -0.16528434 2.0378394 8.379911 3.0940208 6.5461664 -2.1669388 -6.7731924 0.17934051 -3.4710739 -0.63109607 0.8912705 -1.4384105 10.625723 2.735458 -3.3452039 -0.5702799 2.3629112 3.9854999 2.8665621 -1.3127244 -0.5501528 0.61558974 3.51726 4.793868 -1.1769754 -0.18505429 -4.2264185 0.50652504 -3.6650739 -0.36913428 1.512624 -2.105694 2.9712415 -4.4410434 1.7669336 -0.24967396 2.7703292 2.4788337 0.8387194 1.5995693 -0.8626538 3.986489 0.45567673 0.97615594 0.8151186 0.8127235 1.198918 -0.8369642 2.9642525 3.9766834 2.6512284 -0.014652275 -0.91953385 0.54866433 0.31718314 3.347756 1.5972779 0.2735205 -2.6307542 -1.1357731 -1.394517 2.9697316 -0.5667704 0.19697165 1.1858404 -2.9986713 -0.2231287 -2.279247 -0.07376227 4.1741834 -1.4566525 -4.8546944 -4.4791527 -0.42266762 1.1146448 1.0600789 0.7052719 0.15278058 0.8377972 2.4670198 -1.4153366 0.8052595 4.2313337 0.42713875 -3.5408204 -1.4956195 -2.6192496 -1.9892013 -1.1235529 0.64214367 2.629192 0.3650482 -0.5968496 -1.5618345 -0.379658 -1.1004887 1.8698707 1.0052402 -2.7131789 3.3561006 3.568724 3.3119137 0.45594537 -6.6679163 -2.0824068 1.7189751 -3.0873473 -1.760164 0.20182094 -0.49120608 0.4739697 -1.482994 3.523546 1.1621222 3.581008 -0.19104506 -0.5303947 0.48281342 -0.7243692 -0.7411013 5.621146 4.823112 -0.15839733 -3.338077 1.799402 1.6920853 0.6351777 -2.7635734 0.97939956 -0.5231639 3.2429514 -4.744333 -2.5677998 -1.4098347 3.9097555 1.7564911 0.5910227 -3.8924968 7.064363 -0.69429463 0.7350483 -6.2257643 0.45574188 -1.6325936 2.837678 1.7124205	Validamine is an amino cyclitol consisting of 1D-chiro-inositol lacking the 6-hydroxy group and having those at positions 1 and 5 replaced by amino and hydroxymethyl groups respectively. It derives from a 1D-chiro-inositol.
6451156	-0.44887015 6.9445977 -2.2095115 -2.2020876 -1.0192941 -5.1648717 -6.1189485 1.9350946 -4.9854493 2.530058 4.1443586 -2.5533712 1.2295258 3.833477 3.2232955 -2.7387993 3.1601205 1.0971957 -6.7508874 4.516215 -3.7167602 -1.6249709 -1.3589721 -4.1464653 -0.85812527 -1.6691905 -2.4207234 4.2813177 -1.0779035 -5.4741926 -2.2102382 -1.3034495 2.4534554 2.9046586 0.34185466 3.298388 3.6134331 2.5743017 0.7094888 -0.13534418 -4.4517484 3.4223514 4.714993 -4.0188694 -3.3890977 -2.2324393 6.149789 -3.142835 -3.4260743 0.80446035 7.3620934 -0.43424433 1.8955029 2.475363 -2.656681 1.2392352 -3.0532322 -3.5115736 -4.6100955 0.46465784 1.4254826 -0.597034 -0.5115799 4.536498 -2.0486217 3.1526513 -1.4934827 0.4254602 -1.9237533 2.4161494 -1.3899179 3.6128373 -2.9235802 -0.1676493 -0.28648695 -0.5731367 -1.8847004 6.521078 3.594722 6.214693 2.5729818 -2.8060107 2.2989044 1.9337368 -2.6175733 -3.1104898 2.0973377 -3.6206565 6.640186 -1.2572348 0.3446962 -6.8046737 -1.4518023 1.2480967 -0.2014097 2.0077472 -0.9069662 -0.9278986 -7.205365 -0.50956875 -2.2284827 -3.897958 -4.047881 -2.6258283 3.666439 1.4965954 0.9541819 -4.419691 0.26493645 1.7298172 -0.5274025 -3.3727138 -3.2225754 -2.7212698 5.208355 -3.1538196 2.9422133 0.38191232 1.1047672 5.000974 -0.9696779 -0.68307 -5.5466843 -1.2548306 7.927833 -5.8872046 3.4930787 4.345833 1.7061298 0.8149466 4.1150756 0.7944253 -7.644907 1.4336061 6.659412 3.5483267 -2.1490514 -5.2565374 1.006365 4.2700486 -1.2717121 1.1995931 -0.17270051 3.3383462 8.587888 -5.2304626 -2.930546 1.7135884 -4.3144245 1.5829397 7.7848954 -5.948019 -9.828778 2.200032 -1.1644863 -0.43323693 2.841042 -0.5459417 0.37372014 -7.5970697 -0.14240374 -1.7635798 -4.176286 -1.0208238 2.6285632 -2.5250673 11.076681 2.9118514 -3.0921702 -3.0712228 -0.9372748 -2.4419265 5.932031 -0.82638216 3.636824 -3.6749327 3.8464198 -0.7679105 -5.5994515 0.92914176 6.1240063 -0.67753863 -5.9527717 -0.59506637 3.7515993 2.3694198 -8.138596 3.8493671 -2.169446 -0.382429 7.519724 -1.828353 -0.6192262 -3.673011 -4.021379 -2.750475 5.300908 0.09368659 -0.30888918 -0.38910627 0.69028044 -7.499926 1.1907929 4.280627 1.1455705 0.8631268 3.0132222 -3.1005635 5.54965 4.715723 -0.50324386 7.5540648 1.8025836 0.41212097 7.1174 0.66038805 -3.7890768 2.3114703 0.85531443 -1.0904741 3.459766 -8.832699 -5.004145 -2.8581483 -7.1053076 -0.34021145 5.13671 -1.9758232 1.7962043 -2.1309829 2.3478274 8.6041975 3.465078 -1.4031518 -1.439723 -0.059923865 -3.7896545 1.3261263 0.45260468 -2.3690948 0.33085084 -5.4802017 -5.7983007 2.0123744 -3.3544328 -5.100173 2.94887 0.17612523 -5.9822 0.68371606 2.6774526 5.541485 4.2558007 -1.3882672 -2.978775 1.7087927 4.2433558 -3.7749496 1.0436767 -6.4164014 -3.591925 -1.7295185 -6.1539173 3.1439586 -6.208344 -3.5478709 -1.9776876 0.14555259 1.3976793 3.2515512 1.6111764 -0.8490856 1.9809928 8.72304 9.480344 -4.457244 2.1309423 5.928579 -2.410983 -1.9832969 -6.933095 -7.1323357 -4.104634 7.067362 2.7723951 -2.9523811 2.677308 -0.8269582 3.9994268 -0.67805254 2.7819347 -0.09130021 6.868482 -1.1608279 1.7749557 -4.443377 2.5588937 -0.5541699 0.90964437 4.5631995	Isoxadifen is an isoxazoline that is 4,5-dihydro-1,2-oxazole-3-carboxylic acid in which both of the hydrogens at position 5 have been replaced by phenyl groups. It is used (particularly as its ethyl ester, known as isoxadifen-ethyl, as a herbicide safener, especially in conjunction with the herbicides fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium. It has a role as a herbicide safener. It is an isoxazoline and a monocarboxylic acid.
86583407	6.5621486 10.157009 4.903925 -12.377398 3.555057 -10.657913 -5.3388605 11.960499 -7.584608 6.1734843 12.083982 -13.633138 1.7350323 -6.413368 -3.8734326 -8.625798 -2.5563648 10.477768 -16.327415 -1.0591187 -11.283863 -6.5312757 -0.32276 -21.425941 -6.0085654 12.308918 -0.19046889 14.026145 -11.526095 -10.164123 0.8773831 -9.170286 -2.5669556 9.820106 12.427357 9.772668 -8.195478 24.913103 -3.4653482 12.17606 -6.917232 -14.093564 -1.9397014 -6.96397 -18.114367 0.06254699 -3.0868886 5.6895037 -2.441199 9.828498 15.735159 5.744706 10.639376 10.095332 10.5924 -13.218484 3.1185029 -4.21813 -2.1315947 -5.4499097 -2.78855 -19.127146 2.1614852 21.76152 10.996219 2.0825112 -0.09625849 -3.1292505 8.888825 -2.6716945 -1.0857116 -1.6322643 -10.085811 10.846568 -4.44095 0.5224724 -4.752963 10.26936 2.4922047 3.3724623 -11.444846 -5.035991 -0.5640332 10.053455 3.4823968 -0.15397447 8.95009 8.304709 21.554075 -10.478032 4.3488584 11.219178 9.827758 -2.4990375 -0.6532576 -1.1105695 7.5375795 -1.8582045 11.74204 12.559234 11.2274065 8.893814 -9.045661 -1.654869 -18.419695 7.102725 4.0610704 -0.23605329 6.70849 17.51861 -8.670941 8.103449 -13.724655 -1.7574066 4.5864296 1.2428018 -3.3259509 4.286932 11.685786 14.329306 21.796644 5.273099 -15.84003 -1.8131583 7.6027093 -26.35453 14.566946 20.115875 4.873385 12.671068 20.092407 -11.309473 -8.229604 9.3882 14.07736 -2.908502 10.181895 5.862498 23.985525 0.45539117 -11.194344 1.3452309 -1.3726363 8.55392 20.909325 -27.058584 -7.3303404 21.352057 -14.224721 3.434335 7.573927 1.7654405 -12.934481 2.5907235 -9.013879 7.706999 12.26455 20.389767 26.814936 -1.719288 -18.479525 4.297893 -12.074744 -13.6124 13.281366 -0.16153629 12.427747 16.093449 -11.927741 13.231197 10.097776 16.655117 -2.377719 1.1317142 -5.1625257 -2.6948266 25.493727 9.633662 -18.26542 -22.905577 2.0216231 3.0680845 -9.013582 2.0691543 11.379521 7.444896 -2.767893 2.068624 9.789848 15.238672 3.9021478 24.6465 -3.7770736 -0.47567725 -3.184129 0.57695913 3.3965597 12.21924 6.1430273 2.6762064 -15.991498 -3.0027742 7.5721474 9.04061 4.0587063 -11.397017 2.17862 2.2874062 1.5516591 4.791611 -8.786867 -3.060498 8.618458 -15.558517 -1.1254221 -1.2834344 -11.788789 -2.3788095 19.01465 -4.488876 -7.1534834 9.304895 -10.761825 9.4016905 -31.849974 2.296608 -8.176102 0.9045162 -12.365965 11.491169 0.80160266 5.951523 -10.410098 -9.629558 2.2524369 1.5477569 22.835075 -0.80334604 -7.4920163 1.9604676 0.0057005286 -4.5018296 6.205369 -6.018379 7.7630353 5.0792665 4.7982793 -3.2928715 -5.102339 12.510997 10.414871 -2.5266404 -2.2880507 0.94535565 2.8458219 -3.9706929 9.73698 -14.883158 -11.068194 -7.252938 4.0941854 -9.704691 0.9715844 -8.674894 12.260298 -1.8013339 -1.1417123 -11.49028 13.202528 -6.8313932 -8.894905 -5.291047 5.7881684 3.0885115 4.2068233 21.008198 -7.066789 -12.132473 12.737881 -5.6245894 -6.487177 -4.3318915 -7.7627945 -4.756442 15.595138 6.1851907 4.4691825 -4.6767187 10.195258 8.288333 17.027254 5.218384 11.427265 -1.4942386 8.014118 -13.194982 7.7749944 -0.055996135 8.228741 11.05681	1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and palmitoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate.
446948	-2.0606499 4.111267 -3.2643764 -2.4868717 2.3542612 -5.0494604 -6.1374493 1.0120616 -2.2125578 -1.218329 5.5454593 -4.1820807 0.19640598 5.086355 3.5931356 0.55275816 2.7695866 0.90754175 -9.577975 3.7378864 -3.8325248 -3.4952943 2.3078783 -4.450165 2.0139194 -0.91871345 -1.3751601 5.954036 0.11220226 -2.6162066 -2.1611185 -1.8928562 4.9274335 3.448085 -0.6926858 4.8571887 2.1716335 0.788529 1.0032444 -1.5909919 -2.5243723 -0.5584979 1.3959001 -5.9876184 -0.77215993 -2.4797037 7.1704364 -5.225375 -0.1319044 3.7153218 4.595856 1.3508103 4.7804165 2.8492846 -1.369131 3.0041766 -5.639605 -3.8090446 -4.9294977 -0.6789201 -0.8030543 0.40226173 0.19893433 2.1432571 -1.6515964 1.3628454 0.43220532 3.0825915 -3.2772765 4.678649 1.9479027 2.605691 0.32265443 -0.6398168 -1.4960048 -2.5842957 -2.1618462 5.9933157 7.4947853 6.747996 2.3233237 -3.3808317 -0.13035133 -1.3315837 -1.6347742 -1.5661223 0.17970231 -1.9489051 6.957671 -0.60143644 -0.24211708 -5.767334 -0.3621034 1.9425917 1.1546779 2.9301758 -2.132063 1.8455393 -6.5265546 0.26152802 0.7519749 -4.0188756 -6.272613 -2.4948053 4.1153164 1.0262897 -0.92098945 -1.675008 1.3093638 -1.4008411 -2.0744727 -4.808301 -2.3929257 -2.3054035 4.580727 -3.5095053 2.733245 0.41283914 -0.73321843 3.8935122 2.136165 -2.3042839 -4.871134 -1.6181134 5.8776937 -2.9949958 2.3184454 2.6603801 -1.0109397 0.48761877 2.3813019 -0.31319007 -7.0449114 2.270208 6.054077 4.597567 -2.0210235 -4.122372 1.6937138 3.8596144 -0.9064273 -0.7525894 -0.604907 1.8862891 6.6935387 -6.7025867 -2.253874 1.4610511 -6.132421 0.45587695 7.772472 -4.18148 -9.930502 2.308346 -0.6099155 0.71913594 5.1414485 -0.7966892 -3.3912287 -5.9421372 0.13641648 -0.5335382 -3.233514 -1.8244357 4.0319843 -3.509402 10.999378 3.598029 -2.843258 -3.9207363 -2.15929 -0.42147255 6.2609916 -2.2513888 2.9053884 -3.3783596 2.8200023 -3.0670953 -4.415447 1.6849362 5.210167 -0.19752885 -5.6610966 -2.890933 4.075391 0.013229027 -6.5411515 3.0894704 -1.7665608 0.13677433 5.8516726 -0.3593192 -0.3205139 -1.4677218 -6.4416814 -2.1397758 3.7562766 -3.3135035 -1.6238587 -1.4164971 2.929951 -9.113546 3.2021465 1.8760648 0.81163067 0.08349888 -1.1658893 -1.7999066 5.035674 0.08928087 -3.1049418 7.4643006 1.8295683 0.6156751 3.7892673 -0.058037948 -2.143588 1.3906093 -1.8536046 -2.3037076 3.7360542 -8.140899 -3.9755137 -1.7440441 -3.9767828 -0.5017688 5.174431 -5.4155736 2.6484318 -3.6809676 4.7045527 7.231608 2.8802578 -0.107537806 -2.8914583 0.27535224 -1.6321505 0.41286805 -0.49763116 0.2717801 -0.7900436 -5.921937 -2.7678325 2.036597 -0.8545598 -2.2309947 3.6466963 0.24108547 -3.5378976 1.1617761 0.57725674 5.20727 2.7992206 -1.8897467 -3.6294656 -2.1897178 3.1841865 -2.9383595 1.2123624 -4.628887 -0.34986538 -2.071066 -4.276534 3.5747344 -5.421311 -1.6540074 -1.2867966 1.1698152 1.123901 4.1871915 3.2514758 -2.6084282 0.8109237 8.155374 8.400882 -4.274673 3.1992323 5.262628 -0.6446907 -0.5612004 -8.311918 -6.501083 -4.3191686 5.6484513 2.71672 -1.6325632 4.117525 -1.2571363 3.9903624 -0.9606375 0.6844698 2.850652 3.5248544 -3.0895789 3.4999568 -1.5738506 2.9713373 1.7543652 0.9491229 2.6607797	2',6'-dichlorobiphenyl-2,3-diol is a hydroxybiphenyl that is catechol in which the hydrogen at position 3 has been replaced by a 2,6-dichlorophenyl group. It is a member of hydroxybiphenyls, a member of catechols and a dichlorobenzene. It derives from a biphenyl-2,3-diol.
70678870	0.35692936 6.6495934 4.399638 -2.745279 -0.15134712 -14.504849 1.1997194 2.5930524 5.4808564 4.2478194 5.1062746 -4.5538325 -4.4114823 0.94470584 0.9107638 -3.121631 -0.01130572 -3.5708256 -12.992467 6.526743 -8.316107 -11.519543 -9.371934 -5.2294407 -5.8859725 2.4040713 2.650228 4.4138584 -0.55306876 -6.3156486 0.15932363 -4.4148526 0.59559274 6.5021534 10.651366 2.189093 -1.7410043 7.026497 1.7545086 2.6305466 -7.223437 0.3563134 -1.4752727 -1.4215019 -4.548729 1.9930152 1.5390792 3.5359166 -2.7444034 9.780329 10.10835 -1.884575 7.1694336 3.0014057 10.529568 -2.0482929 -0.10930073 3.7303708 -4.7453723 -2.3672714 3.6562223 -4.766742 3.0738838 4.201672 -4.4944177 2.2376337 4.7116656 0.30223882 2.3423908 -3.551096 1.3075557 4.646329 -9.303756 1.1945341 -2.4835722 -2.199967 -11.9353 4.626955 -0.37541816 3.6072593 -6.6302986 -6.6477523 -3.8495162 1.6047229 3.1646154 -3.092754 7.1610904 5.1400704 4.868002 0.15965913 -1.5096455 1.3679435 0.17615134 2.364893 -5.217264 0.3400095 7.7635903 0.26906765 0.3279565 -1.6343479 7.340627 1.694188 -8.755814 -2.2572818 1.195577 -0.81878734 -0.9537465 -1.6442299 1.638913 5.5478806 -6.335607 -0.47826773 -1.1087453 0.453911 10.514332 -3.5572894 -1.6518997 1.5827173 7.6730266 4.4736614 8.207094 0.552848 -10.217882 -2.084538 4.6877923 -12.090128 12.507935 9.172987 -4.695618 6.05022 3.323152 3.3979864 -10.003731 10.099422 12.348719 2.1149747 4.7753415 -2.2885826 13.96454 6.78606 -2.951175 -1.5613595 1.7469754 6.116001 15.575082 -7.9261017 -1.6919887 13.040906 -7.894218 1.4924706 5.1215887 4.020954 -9.832634 0.15429774 1.6681006 2.865138 11.792222 8.194605 12.148337 -2.6201143 -11.892723 2.0189767 -7.1946836 -3.497816 4.5901766 -6.125227 15.922634 4.949481 -10.533696 2.4745657 5.6013536 8.992986 5.0873137 -2.6884968 -1.4501239 -2.1218348 12.75787 8.767024 -0.044197947 -5.145503 -2.3348305 2.1458046 -6.6252556 0.49372727 1.3939908 -1.9978355 0.3662495 -2.7955174 3.0393388 1.3772022 6.3568134 8.099938 1.9296259 1.2436941 -3.891039 3.95699 1.8544085 1.2012501 -0.11981451 0.77848816 -5.247557 -1.9245836 4.2504945 9.506236 3.0004876 0.73353064 1.0609676 0.91164416 2.2349133 6.9522386 0.26370978 -2.5194635 -4.294067 -0.9451487 -2.5995574 4.318898 -3.4037638 0.53267807 6.4265976 -1.3378966 -1.3511915 1.3608096 -2.7249718 5.4493175 -5.755896 -5.9075556 -5.262694 1.0791104 -0.77323663 4.443108 -1.2275535 4.5367756 -1.7646586 -0.8592259 1.5689024 -0.41244462 7.883746 -1.8311886 -6.5730033 -2.4054542 1.9931618 0.48171923 -0.90691954 -4.472717 6.5981007 -0.7858485 -0.6352657 -1.2512519 -2.4803314 0.74032134 4.161695 2.9866304 -1.4411074 3.5356543 2.0472164 4.7290363 1.3716589 -11.311417 -1.1779555 1.0993631 -1.1842098 -4.0172644 2.8007188 -2.11947 3.4890795 -1.5984851 4.355944 3.2325165 8.776571 -3.209199 -0.60174406 2.3794117 4.1318064 0.49297076 11.247527 7.834341 0.06900814 -6.259902 2.2917304 3.324282 0.97177196 -2.5375051 -2.5136824 -0.74980164 8.082866 -5.5328135 -1.8849095 -2.1863194 6.677101 0.5025703 8.845428 -2.6246188 9.96296 -4.336061 2.6923332 -9.640974 -4.4193506 -0.12642433 7.180771 4.2724113	O-(N-acetylglucosamine-1-phosphonatooxy)-L-serine(1-) is an organophosphate oxoanion obtained by the deprotonation of the carboxy and phospho groups and protonation of the amino group of O-(N-acetylglucosamine-1-phosphoryl)-L-serine: major species at pH 7.3. It is a conjugate base of an O-(N-acetylglucosamine-1-phosphoryl)-L-serine.
3277	1.5366533 5.3150797 -2.8975697 -4.0818353 -0.016625285 -2.4737315 -7.5966606 3.5383294 -1.1836241 4.0262647 7.0815334 -6.226614 1.9049098 5.334667 3.1174643 -3.1229253 3.7029545 0.46407026 -9.119994 2.4845505 -3.323843 -0.84120655 -2.0199993 -5.0671625 -2.7472441 -2.333799 -0.1346889 6.456803 -2.889592 -6.9674997 1.0116061 -0.8528223 1.0122983 4.4215736 2.7406356 2.5597336 2.1617582 4.21588 3.190578 -0.059595153 -2.1551416 2.4742522 -0.83040893 -3.955508 -2.316679 -0.61473143 3.661972 -1.95804 0.3395173 2.5571098 5.753285 -1.685368 3.0048263 5.5316195 1.5368743 -1.4910024 -0.9980098 -3.9714463 -3.9278848 -3.1500764 1.2808728 -3.3438573 1.5393865 5.859939 -2.1402924 1.8577218 0.73783326 -0.6780996 0.42797017 3.5840101 -0.5260197 0.32620844 -5.8271 -0.37633288 -2.96726 1.527498 -5.4789124 4.2146535 5.765071 5.6086273 -1.345629 -2.060449 -0.033052728 6.224304 -0.50571775 -0.521241 1.6247799 -0.097205035 8.196758 -3.9446077 -2.89922 -0.63577527 -0.094496146 1.3947972 0.2753203 1.4362785 3.7240982 -0.50784856 -0.1351288 0.5055623 -0.07555513 -1.824714 -3.2018297 -0.5176534 -0.024700902 -0.37761676 2.6390247 -3.2153285 -1.6643449 6.158699 -2.5688562 -0.21483886 -5.488037 -2.5276513 3.8131464 -2.047688 1.5947598 4.613992 3.9083686 5.9403024 3.9975877 -2.9658744 -4.2526426 -0.08492418 5.294678 -5.4725018 9.183281 5.1852365 3.1766465 4.769539 5.5586934 0.46126172 -8.638499 6.6613994 6.7609315 1.6560719 -0.8223735 -2.0701652 7.910668 8.255997 -1.9437083 -0.711993 -1.7388712 2.6144576 6.8538985 -9.845642 -3.8536487 5.609026 -7.243865 1.7553557 3.3462064 0.016265035 -8.11356 2.1396484 -0.8393536 -1.8484344 3.9652102 4.4305944 6.0799704 -5.5241838 -4.341546 -0.78821754 -6.9398265 -3.1461976 3.162324 -6.253532 9.226998 4.800058 -5.90766 0.60784715 2.1326096 1.532163 5.299758 0.4954121 1.1264013 -2.1961086 4.9384403 2.9856865 -2.2301357 -2.0422196 3.8507745 -0.64750946 -1.9499011 -0.75584215 5.0124493 -0.46832246 -5.796122 3.9898021 -2.1658578 0.06329495 8.046327 2.0439994 -0.27828938 -1.7354368 -1.2889771 -2.641449 -0.012358904 -2.0549364 1.2815727 -0.18734153 1.6612829 -4.353959 -0.079284444 3.4994993 -2.3749418 3.3271925 2.1534054 -1.0878317 5.2253 4.602019 -2.0051355 4.769734 4.6592135 3.191874 4.420309 4.2988825 -1.1390212 2.2939596 0.15008375 1.0762243 1.4177431 -4.7448854 -6.1656356 -1.0947515 -7.613594 1.9345392 2.9696703 -3.2382667 1.1198708 -2.8614762 -0.1547503 5.7514534 -1.0468692 -4.3956666 0.704733 4.3568106 1.1447544 0.68200994 -0.14876898 -0.36483204 2.5140128 -3.1483521 -1.3932548 0.49695823 0.142554 -0.8474315 6.301889 0.8903222 -3.1252887 1.5771189 3.6023617 2.3226485 5.794848 -2.385098 -3.553353 0.0073417723 1.2270192 -3.9458232 0.8253614 -5.2597885 0.20890047 -2.209526 -5.2319784 0.7970524 -2.3741522 0.24400274 -2.3494198 1.675164 2.4884615 1.289728 1.3266449 -2.0626419 3.6393573 6.8052487 6.7246017 -4.707552 0.6274215 1.9079242 1.071617 0.40972137 -4.1988716 -2.2246768 -2.2464862 3.148553 4.5904903 -2.0594125 3.1360564 -2.903781 0.36206898 -0.9409941 5.624521 1.6788294 5.4404483 -3.5778825 2.1891603 -5.560904 0.87350005 3.0276074 0.29999328 2.958738	Etazolate is a pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 4, and 5 by ethyl, 2-isopropylidenehydrazino, and ethoxycarbonyl groups, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has a role as a neuroprotective agent, an antipsychotic agent, a phosphodiesterase IV inhibitor, an anxiolytic drug, an antidepressant, an alpha-secretase activator and a GABA agent. It is a hydrazone, an ethyl ester and a pyrazolopyridine.
5282110	0.7900883 4.6833463 -0.27815002 -2.838978 -0.72719306 -4.612793 -4.8885775 1.3279636 -3.3336296 3.3474188 6.0610223 -2.0074522 2.3136795 2.4954488 2.1741543 -1.8985589 1.8825617 1.1183915 -5.3255153 1.9533256 -0.7897053 -0.7379523 -0.034284294 -3.7770984 -1.3205252 -1.9831818 0.62259895 5.5580244 -1.144904 -3.1930811 -0.6360505 -1.7098398 -0.07155674 0.29467744 2.7016263 2.2489276 2.5011144 2.0239305 0.7609527 0.13241667 -0.8443457 2.251999 1.1861248 -3.182745 -1.7400277 -1.1730124 2.8450353 -0.69572943 -1.1086369 1.013051 4.9781575 0.19079344 1.0451636 1.855354 -0.7905415 -1.8882706 -1.8282697 -1.8036011 -1.7473952 -0.18372557 -0.25376424 0.19920538 -0.34484372 2.934273 -0.8282472 2.7842379 -0.117802806 -1.475911 1.4863256 -0.8935145 0.5599377 2.0818427 -3.3210742 0.98889357 -1.3422532 -0.59258235 -4.3597803 4.4139004 2.4700458 3.413685 -0.15621068 -1.0039382 0.3916299 1.1507766 -1.1459293 -1.1469173 0.12831819 -1.7912203 5.122907 -1.7718505 -0.19779895 -2.9125724 1.45998 1.2830571 -0.61845833 -0.5265943 1.1562063 -0.49031454 -2.741575 -0.25498325 0.30741075 -1.6039436 -2.2135003 -1.5788095 -1.0235468 1.3098642 -0.076629534 -3.7773407 1.7244211 1.4444784 -0.69788754 -2.4853399 -4.3860164 -2.4277542 2.6659954 -1.3091936 0.67879945 3.0336602 0.5387852 3.5209582 1.7315079 -0.883542 0.042678237 -0.70637715 4.703924 -6.662197 2.807596 4.557529 0.42834657 2.143337 3.100091 -0.516435 -4.7337947 1.3973624 3.2541358 1.8297328 -1.2299929 -2.7211392 2.326568 3.632911 -1.1901639 0.84147704 -0.7220287 2.0032806 5.9136767 -7.1098313 -0.9517343 1.9529322 -3.4845426 0.6139526 3.4100714 -2.5931525 -6.676528 1.8922117 0.2742706 0.2784153 0.7524365 1.2283841 3.9765828 -4.632123 -3.3251772 0.5468475 -1.1898148 -2.4253058 3.2795722 -0.16571064 5.0818505 3.9431224 -3.0910926 -0.26607895 1.1415782 2.0865865 2.1929007 1.3876071 0.72913444 -1.936819 4.43359 0.73067605 -4.3065343 -1.2595168 3.669121 -0.15720701 -4.5507193 -0.79245996 1.5880953 0.71680194 -4.22439 0.9155918 -1.9506949 -0.21588251 3.4997058 1.2924747 1.1343057 -1.5280927 -0.4258929 -0.27831793 4.6799865 0.75263965 0.5392406 1.2181542 -0.17065859 -3.5267763 0.75391734 2.3632572 0.76732385 -0.40584314 1.2791581 -1.8037273 3.4287288 1.3103484 -1.0923512 2.9393773 1.9957371 -1.6631427 2.7813501 0.5470973 -0.8005804 -0.73714364 1.7957072 -0.67747897 0.84800345 -0.42442426 -4.784864 -0.20893538 -4.7511153 1.8341943 1.3215845 0.43428534 -0.15277109 -0.13965547 2.1079156 5.1947494 1.1178071 -1.9863728 -1.0100697 -0.09803467 -0.6017604 -0.91528684 -1.9867674 -2.377963 -0.40914062 -0.65398896 -0.521009 -0.83080614 -0.42183203 -0.08106664 0.3267954 0.68306744 -2.6778672 2.4734106 1.1227366 3.2280126 1.1180913 -1.3009628 -1.2260778 -0.9915265 2.614509 -2.1263747 -0.5670024 -2.8852737 -0.2804922 -2.6097589 -3.480896 -0.8774444 -2.774268 0.10562535 -0.52004385 0.62167007 1.1221191 0.9407813 -0.10220084 -1.7545727 1.7044218 4.294261 3.1476164 0.4352076 0.72627014 2.59465 1.3148938 -0.048103385 -4.7412944 -1.6395633 -3.1263812 3.3139133 1.9616653 -0.088719726 3.4257987 -1.4065568 2.7642837 1.8249953 1.9717019 1.3097363 3.374931 -0.58080494 2.0986586 -2.803314 0.28734946 0.44335476 0.79446906 2.842032	Cinnamyl acetate is an acetate ester resulting from the formal condensation of cinnamyl alcohol with acetic acid. Found in cinnamon leaf oil. It has a role as a fragrance, a metabolite and an insecticide. It derives from a cinnamyl alcohol.
5459952	0.67339224 8.865219 1.6311653 -2.2449882 -2.0972543 -9.366879 -1.4712907 2.8829725 0.05765161 2.5847561 5.3199067 -5.5638022 -1.5171163 2.086073 -0.3052195 -0.13069843 0.5165691 -0.31259352 -10.613115 4.9572396 -5.8859034 -6.770651 -4.3708396 -4.2112556 -5.033978 2.425144 1.5057613 4.5427523 -2.5321627 -5.106483 -0.2808591 -2.2411094 -0.54962504 3.8899558 5.64502 4.7505746 -0.96442896 4.944749 -2.8273702 2.2348218 -4.2300315 0.37223727 -1.980346 -2.9588811 -4.4648895 2.145646 1.4350502 1.8742759 -2.1020153 3.4297576 5.8475738 0.9591634 2.162528 2.3390589 4.9892926 -0.51271164 1.1212088 2.0536869 -2.6879032 -3.452595 0.20767483 -5.4598365 4.842893 6.537559 -1.5684702 0.59413123 2.881986 0.049776286 0.41483802 1.7442776 1.2800184 5.291616 -4.7473693 1.991976 -1.7122035 0.070678055 -4.4952517 2.4831247 0.45541164 2.9698837 -2.6195908 -3.7863505 -0.38036454 1.3378886 0.76711255 -3.711821 5.44769 3.3577538 6.683712 -0.6663693 -0.8684403 -2.7582893 1.3900702 0.881236 0.25166902 3.7963407 3.483006 -0.3417918 -0.4721762 0.78194815 5.2033587 2.0771267 -5.2885017 -4.3802733 -0.6390866 -3.8484879 -2.8326564 3.5401514 1.0207529 3.1723595 -2.4539149 -4.2366414 -2.9334025 -0.13867489 4.397522 -1.5324264 -3.0037751 1.3583636 2.7770655 3.3477182 3.1713295 2.3488345 -8.891374 0.3819892 1.4348105 -3.3852096 5.955004 7.673463 -2.1301386 3.2858722 3.6088557 3.1054819 -5.684666 4.308071 8.068098 -1.3036333 1.7471998 -0.063182816 9.808617 1.4393868 -2.1241224 -0.63158655 -0.5630627 4.1905284 8.103088 -8.4934025 -1.3708448 5.5924807 -2.9927602 1.9218938 3.1852856 1.0159479 -7.9518933 0.61122733 1.0957015 3.2180023 6.7365837 6.1318316 6.5861607 -2.2429447 -4.999508 0.87730664 -4.147324 -3.1851432 1.5253202 -1.4023404 9.257033 -0.10353258 -3.378209 1.6924809 1.255347 5.9534974 3.6274877 -2.7219112 -3.2887669 -0.11045764 9.520215 6.359588 -1.1638367 -4.786844 -2.0614612 -1.1957834 -5.4281826 1.7461139 3.3015676 0.3952943 1.7684683 -0.6492356 2.8561492 1.382754 2.7550995 6.033069 2.302958 -2.3312526 0.47233516 3.2945561 3.7768574 1.2190847 -2.6447444 -1.5647823 -3.046291 0.6165597 4.7312546 2.9358835 4.2183614 0.5038491 -0.704035 1.1822268 3.2777772 3.3234396 4.2027154 -1.0602767 -0.92363685 0.3644515 -0.5410808 2.3255837 -3.008801 2.2638495 6.766143 -1.5240765 -2.8718848 0.4522909 -0.331098 3.9436476 -5.502109 -2.0082128 -2.9394069 3.0366812 -3.4218476 2.563733 0.9290777 3.1324675 -2.6306825 0.8004841 1.3433565 -3.6478465 3.073265 -1.4523686 -3.9044666 -3.1030107 -0.06669739 0.27643543 0.7335111 -1.663516 6.6500244 -0.14007129 -3.6622999 -1.2909595 -0.046986453 1.6223407 4.250029 1.5619491 -0.12089521 2.872597 0.37301236 -0.5275499 0.93150777 -4.4174895 -1.2369037 2.673555 0.8715729 -3.8699872 0.17157036 -1.2695259 2.0811884 -0.07748607 3.4443207 -0.86618304 3.2735884 -5.509398 1.2487874 1.0545205 -1.6735069 -2.908344 7.8127193 7.674148 -1.9406909 -6.6014338 0.4972364 1.0920013 1.0838847 -0.542135 -1.5341293 0.7042451 6.169598 -3.0988264 -1.1449354 0.45190948 4.5399146 1.2435511 3.5976312 -2.560293 5.879771 -5.515942 -0.5961957 -5.3205075 -3.300269 1.8798047 4.7934875 3.9061596	Keto-D-tagatose 6-phosphate is a D-tagatose 6-phosphate that is in the open-chain keto-form. It derives from a keto-D-tagatose. It is a conjugate acid of a keto-D-tagatose 6-phosphate(2-). It is an enantiomer of a keto-L-tagatose 6-phosphate.
182951	-0.5984241 6.6716714 -4.3032675 -3.5253386 1.3936322 -5.122881 -12.716233 -0.27506205 -1.353812 -1.3624643 8.504172 -7.8002386 -1.4551128 9.926533 -0.38233936 -0.79491335 5.60984 0.4066084 -14.600566 8.149206 -7.942715 -1.4451138 1.5393648 -5.8890924 -4.9480143 -0.7525515 -0.7328561 8.215518 -0.3445663 -3.1856112 -0.11417515 -0.7912396 4.5979767 9.042203 0.9108676 5.5526743 6.3053226 2.3416712 0.0006787479 -2.8968365 -3.9035592 0.588182 -1.506477 -8.270287 -2.7618027 -4.8666987 6.900844 -8.294358 2.586946 2.697107 6.295104 2.3730898 5.493826 4.088772 0.27505285 3.0414314 -2.4336734 -4.8941164 -6.9488263 -3.2495103 0.02810505 -2.1403842 -0.5534434 6.0145187 -0.23147893 0.5179232 3.4336014 1.8354378 1.320751 7.713367 1.0139481 3.575551 -2.5484798 -0.9052418 -4.779862 -0.7442672 -2.3096063 8.85588 12.021665 8.451063 2.5146565 -3.2071617 -0.99618345 1.3042332 0.6905952 -3.0021396 1.2364697 3.211239 15.846822 -3.8571455 -6.6473665 -7.933687 2.2870038 0.16590922 0.4252491 5.5441074 2.3551538 0.22562069 -2.4635258 4.926463 5.224517 -5.858998 -6.324172 -3.1615276 -2.409856 3.3593245 1.7613109 0.25843978 -2.48902 5.896276 -1.8434665 -3.064443 -4.073384 -3.768889 3.8117437 -4.1798725 -1.7896281 4.8603806 1.1973124 3.787972 6.7400937 -7.2061644 -6.9088125 -0.5206307 4.868745 -6.313605 11.164212 6.439153 -0.59881747 3.4596367 7.518576 -2.8876097 -12.847337 8.298716 13.382482 5.8962903 0.41501015 -1.4497455 5.018929 5.250439 -2.2459836 0.2019354 -2.0869308 2.4956021 8.413801 -15.243365 -5.322579 5.8214855 -7.2730093 1.1782919 5.19427 -3.1071122 -8.700424 3.612952 -1.1600068 -0.7836283 8.946563 5.4111123 0.6945186 -5.890312 -3.549481 -1.3232166 -7.4971204 -2.2965083 2.7751684 -7.7910037 14.514113 4.0189905 -4.6422167 -0.47172338 -0.78455085 0.08049521 10.9873495 -1.830291 4.7152324 -6.1368833 7.282682 0.34901398 -4.2857947 0.5214556 7.178191 2.6351528 -3.9712563 -4.383238 8.397515 0.42481512 -8.158851 6.5391836 1.694475 3.49522 9.390526 1.9049776 -0.765754 -4.385502 -1.8817666 -4.915332 1.6996043 -4.6832457 -1.5549006 1.8505864 4.293068 -4.7073016 1.5719954 1.3227489 -0.88477063 2.9966042 -3.3968132 -1.7267785 5.4535284 2.3796144 -5.5331774 7.075626 5.827928 4.2010746 7.3897705 4.448396 -3.1205204 2.9376266 -4.474957 1.4904237 5.18244 -10.047601 -8.2924385 -2.3319058 -8.934729 -0.58082706 4.960248 -7.1281013 3.5531745 -2.5689604 5.929627 11.504909 3.0017617 -5.7605762 1.1486189 4.396258 2.129061 3.3059564 -0.542267 2.2438855 0.7193867 -6.1449227 -2.744781 5.001396 0.11144297 -2.1887436 7.490728 3.1550353 -6.6047716 -0.2743928 2.1829252 5.9812694 8.650186 -3.949849 -8.250923 -2.251509 3.7892232 -4.373521 4.6169453 -6.185082 0.34672266 -1.1321342 -3.9329844 2.8895807 -4.6204114 -1.9139874 -2.2774289 0.66002434 1.0596663 2.070494 5.255011 -4.7358346 3.7554917 7.718441 15.625656 -4.9765506 0.8288964 2.3168957 -1.3708708 -1.5084878 -9.934834 -3.401351 -7.385283 7.8857985 4.6131806 1.5236304 2.808809 -4.6473713 1.4279493 -1.8471944 4.5125027 3.7757223 7.774287 -7.150676 5.3082247 -6.8427405 0.6866295 8.326854 0.59011495 4.9678583	Pyraflufen-ethyl is an ethyl ester resulting from the formal condensation of the carboxy group of pyraflufen with ethanol. A proherbicide for pyraflufen, it is used for the control of broad-leaved weeds and grasses in a variety of crops. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a proherbicide and an agrochemical. It is a member of pyrazoles, a biaryl, an ethyl ester, an aromatic ether, a member of monochlorobenzenes and a member of monofluorobenzenes. It derives from a pyraflufen.
23724744	-1.3102001 6.692109 1.6353885 -4.99464 1.2554002 -17.26045 -4.3704724 2.4559252 1.8467364 3.3313603 8.561578 -9.9798155 -0.2570675 10.77586 8.302843 -1.4939317 6.3092356 -2.7920747 -20.284864 9.719709 -5.7521515 -11.399573 -2.9756823 -10.4107895 -3.0454443 0.14429997 2.979136 10.757768 -2.6791656 -4.730796 0.015142251 -1.9947984 4.59853 6.7468405 8.632487 3.8985064 1.1333803 6.074353 2.335509 -0.30630556 -6.8765225 2.49966 -0.7030667 -5.377644 0.23159167 -0.9419558 6.3321223 -0.64724046 0.27290618 13.385106 9.170124 0.32494062 4.832057 2.5676699 3.685523 1.363561 -8.185916 1.0514647 -2.538239 -1.5352645 -1.2781664 -3.94089 -1.2861133 2.9590073 -3.0147343 0.021228343 1.7897408 2.1153727 -1.7168546 -1.2898962 4.287702 2.4405305 -5.395018 2.9827983 -3.1763341 -7.0106206 -13.826623 12.873666 6.6361284 7.8823643 -1.0041729 -7.2300134 -2.3773053 0.7040044 2.3634317 -2.6391158 1.5191005 -1.5304451 10.807689 -4.763271 -1.3633382 -6.56828 0.027242444 2.0767283 1.3349186 -2.3003075 5.227902 1.5311037 -7.5998936 -0.86704654 5.000938 -5.885992 -11.707467 -1.8306127 7.084584 3.7627661 -1.0496333 -3.4260435 3.2979047 0.114702374 -5.665581 -0.3411307 -1.6217035 -3.3207526 12.183817 -7.7626257 -0.17617668 3.0212607 5.6303296 9.537098 7.6157827 -0.16246234 -8.308976 -4.2943273 9.599323 -14.448732 9.978891 9.179309 -8.587333 4.2458506 1.9309217 1.4738536 -12.4251585 4.650288 16.228798 7.1157727 0.24158503 -6.63667 10.095636 11.289809 -5.4212255 0.4523605 0.8278815 5.112693 18.36604 -11.6446495 -5.643083 7.0273323 -9.868223 2.2060056 11.443785 -1.9702739 -15.614877 3.8569229 -2.657017 4.924042 10.908456 4.6634364 8.285037 -9.269425 -9.650979 1.0248007 -2.888053 -3.4743533 10.168327 -2.9200547 21.102667 7.639713 -6.191827 -4.5455155 2.0726619 7.151265 9.141784 -2.0728276 0.34321296 -0.55994594 9.407762 4.369742 -5.4830947 2.2323976 0.9800514 -1.804244 -13.284766 -3.0804925 3.7635489 -3.5490227 -5.1181774 -2.3432078 -1.6807699 0.9526309 9.205806 1.8243734 2.306667 2.733508 -5.145994 3.6677785 6.9021864 -1.5733291 0.4997794 -0.44174027 2.1489544 -7.9129586 4.632634 7.258417 0.6364634 -2.175994 -1.905149 -2.4957533 6.0214753 4.7685137 -0.322994 5.0252743 -1.4022498 -2.4815974 2.386873 3.713453 -2.7218497 1.9442538 2.143631 -6.4008646 1.2803506 -5.7110114 -7.391071 2.7423444 -7.2829537 -3.3083107 0.9433043 -0.086292796 3.2133374 -1.6796432 4.366692 9.945679 3.3514104 -1.9744635 -5.3400636 -0.97042567 1.7450569 -0.035466656 -6.286566 -5.3226266 -1.5195918 -4.8901224 -3.0955834 -0.8520642 5.1911964 0.3340642 0.9091191 -2.7737486 -3.593264 2.26538 2.7401342 8.277822 -1.2103117 2.7914083 -0.6599121 2.3066084 3.155206 -10.546532 -2.3647842 -3.927613 -3.5603857 -7.968083 -4.327631 1.9047024 -6.6663456 -1.010127 4.324872 2.93584 4.505296 2.6297984 2.630247 -2.312843 0.37681144 9.679429 11.662053 4.21323 3.166097 3.2324417 4.7731276 1.9076709 -7.4424644 -5.7592826 -3.3791149 5.183618 8.007806 -6.991146 1.6431621 -2.378545 10.236018 3.7432475 2.0662193 -0.86147726 11.605397 -1.3549736 3.2533984 -9.603448 2.4885273 -3.426198 6.0461287 5.1210732	2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',4,4',6'-tetrahydroxychalcone via a glycosidic linkage. It derives from a 2',4,4',6'-tetrahydroxychalcone. It is a conjugate acid of a 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside(1-).
70788978	-12.463124 31.652514 16.239483 -5.507049 -1.3153311 -83.09001 9.344799 -1.229569 47.618767 18.794216 1.7841254 -20.576017 -37.60915 21.58774 19.765373 -10.58505 22.555132 -36.042866 -98.0794 48.567585 -24.969166 -67.23351 -48.608364 -22.813215 -35.594826 10.204625 15.141799 28.10083 5.780956 -28.551224 11.49278 -12.741489 10.984306 38.55137 68.356346 3.7340133 -21.775 44.88584 8.881268 1.8475121 -45.452053 20.977825 -4.267696 3.1094832 -15.086242 -0.308885 -4.261579 31.080084 -9.231617 86.497475 33.86116 -12.658205 42.28342 11.132172 63.18264 1.8238802 -13.275938 45.141415 -15.532338 -10.973181 22.469526 -32.007385 7.1596603 27.962652 -28.591692 -0.144173 23.713425 15.340121 -1.2011108 -29.918175 3.668609 19.998764 -47.821648 16.55278 -0.9776572 -25.606218 -71.38904 45.997402 -0.95050305 12.459681 -43.480827 -32.36192 -22.720892 14.181149 26.190754 -14.256676 36.979828 13.1286 37.50038 -12.273238 -5.3421407 -0.95255446 -1.0983393 19.461582 -9.091999 -14.157366 37.559654 9.824777 -3.330632 -16.388876 42.74379 -4.326502 -59.17222 -6.2037396 35.403255 14.240522 -10.033392 5.3644886 6.5352054 25.809624 -31.467524 22.781403 11.663684 -6.9459443 62.082977 -39.463818 -19.015612 24.69557 43.56178 34.46977 36.278664 15.194146 -48.248856 -15.715852 31.749424 -80.19996 68.57808 38.62878 -50.365475 35.500824 1.1475286 22.058739 -58.595684 70.97894 89.953 15.541959 18.409073 -13.744894 72.942986 56.88176 -32.852005 -2.746008 13.334028 22.070658 92.436325 -40.21439 -31.456867 69.72525 -50.574306 8.153326 31.733688 19.891014 -43.95655 18.181547 4.655421 23.484558 78.01651 44.994583 83.9523 -18.95689 -79.05804 0.66640764 -39.724136 -3.3926802 23.381428 -12.696781 115.895546 32.31485 -49.483807 1.5248051 32.73876 46.42794 37.587685 -10.607236 -15.01031 2.1242204 63.506622 59.386585 -15.852464 -11.378876 -42.800594 7.3192573 -43.41925 5.7371726 7.026267 -11.507721 9.293413 -30.827686 17.44458 -2.108039 31.139753 23.746586 12.948922 24.677961 5.30731 31.079967 12.260984 5.5779696 10.777756 9.325198 0.47424752 -5.3632116 23.7001 56.423233 22.779125 -5.294405 -5.5643435 0.6203019 -1.0841317 32.94891 11.879256 -11.658317 -30.291464 -14.988677 -18.183159 36.03345 -12.913588 -2.182228 23.691818 -22.06213 -7.371175 1.2842906 -6.878601 42.34054 -22.942165 -37.40936 -40.54939 18.787638 14.071357 25.474583 0.120116204 11.711586 8.497564 3.0503933 -5.575421 5.304202 43.19906 -2.472301 -60.83889 -29.884928 -9.474531 -3.048356 -1.4911013 -12.6482315 35.766205 7.1715307 5.0737042 -29.109732 -13.904663 -6.865272 17.988344 14.891507 -24.992489 24.800442 23.981443 33.058228 2.6156168 -59.62005 -25.330296 14.840457 -27.623589 -29.324697 10.488855 -6.310908 9.148875 -17.062483 29.725368 24.726196 44.92909 -13.756863 5.5989337 4.035083 4.272219 5.756422 64.459465 58.65147 -9.580437 -28.897476 30.050838 27.688469 -0.7957792 -8.314966 11.356845 3.0019429 42.45271 -37.702503 -24.79214 -13.589706 50.931503 12.302376 27.44989 -30.395035 76.08851 -9.95416 16.893051 -67.92194 -13.199566 -16.241005 37.39592 19.327063	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino decasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue of which is also linked (1->6) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-alpha-D-mannosyl branch. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.
124025	-2.330844 6.2385592 -2.6792736 -5.183553 0.8084333 -16.982094 -6.59066 2.3040714 0.77611923 2.772501 11.341348 -12.541977 1.2106575 19.502028 14.186428 3.173605 12.536411 0.81190956 -22.903852 8.700531 -5.457345 -15.691895 0.07302803 -9.515894 1.8362318 1.6832277 0.4824326 17.005976 -1.8600867 -2.6881416 1.6407028 -4.820451 9.446304 9.903398 4.1742363 2.5823073 2.0510337 4.984931 -0.4033856 -7.8409 -7.0331864 2.88563 2.354081 -12.850271 4.9630876 -6.943872 12.930936 -6.4473777 4.097674 16.452217 10.61654 -2.1472437 7.865151 5.3139725 -1.3291193 8.683533 -16.470589 -2.1747067 -4.1937184 -2.9580193 -2.5775933 -6.4925427 -4.815271 6.9065084 -0.11834791 -7.179599 4.848142 5.5027018 -3.1385064 5.6239853 5.0378327 -1.805553 -1.1164321 2.2763245 -1.2736181 -10.46199 -13.492943 21.506681 15.294034 10.383565 3.7548807 -7.496903 -0.48630434 -0.7433278 2.4384825 -5.8769765 0.71626425 -7.4474754 19.46109 -6.662606 1.0422646 -11.619745 -2.994206 -0.70265263 2.114909 4.5262537 4.053211 3.839609 -10.028494 -2.1211953 4.519283 -15.987074 -16.935534 -2.590292 14.312561 5.7697053 -2.8512099 -6.812733 4.354971 -3.0475683 -9.3682165 -2.0103753 -0.13043503 -0.948437 17.677483 -10.531608 1.0210886 -4.9354773 6.8646564 13.759224 7.7366686 1.2739626 -11.508998 -5.209182 16.472662 -16.470034 10.165854 10.622644 -11.245539 6.794802 1.0823725 2.8467202 -16.88169 -0.1848833 23.594074 13.314486 -2.0935893 -6.343814 8.265842 14.781562 -6.388078 -2.3984146 -1.0640423 7.682622 18.78168 -12.891231 -4.607102 2.3568337 -14.713744 2.067185 14.008595 -4.097545 -26.43065 6.5340104 -6.542221 5.4349174 14.903326 2.2010648 -1.5475755 -14.842561 -7.0631967 0.9661946 -0.7327466 -7.453709 11.156833 -3.8147144 25.475393 8.949249 -7.0173283 -12.444029 -2.258877 7.3807845 13.2217 -4.9150286 1.5101888 -2.5243957 6.5137024 3.3429961 -7.2742267 10.892981 4.0036716 -3.7603426 -21.103394 -7.1109567 7.2725 -4.3002048 -8.743315 2.5103912 0.41466084 4.8024487 8.125578 -0.11759654 1.4667076 2.5504105 -12.009602 0.40157396 10.906961 -5.643356 -2.4027817 -1.460344 6.44473 -15.1221895 5.720859 8.246515 0.032483354 -3.5121787 -1.9942447 -5.3727813 8.180896 5.2966766 -1.8346235 10.604571 -1.846104 -7.158862 5.1673393 3.254998 -1.7078428 6.571296 -0.83870685 -7.244823 7.127746 -17.135912 -8.313621 -0.53796154 -10.251539 -8.0266485 7.2103233 -4.4872794 4.131763 -7.3454475 12.38679 14.41643 8.130776 -1.1315068 -7.5319123 -0.28728428 -4.008489 4.0109105 -3.6907003 -10.059452 0.27639645 -11.220619 -12.381755 1.8998799 5.006155 -3.5750253 2.1026003 -1.8402295 -3.8935661 0.27697498 4.1623254 15.461552 1.9349709 6.3768997 -4.3916707 1.5791768 5.0547047 -13.717966 -0.934767 -7.2521267 -3.2129602 -9.560366 -7.39408 5.5452023 -14.64643 -1.0251377 1.2428257 1.6107041 3.466955 8.772478 6.8905973 -7.0105996 -1.9852152 19.492949 17.041023 -2.5085814 7.964598 10.966527 3.6029632 -0.35747272 -18.906242 -11.925268 -8.79014 11.957355 11.7933035 -12.99464 0.60261536 -2.2793777 16.186136 4.6282005 0.22790474 -1.2051612 17.338413 -1.0017542 2.4491787 -13.120402 8.775247 -9.709163 7.6352367 7.9213305	Proanthocyanidin A2 is a proanthocyanidin obtained by the condensation of (-)-epicatechin units. It has a role as an antioxidant, an anti-HIV agent, a metabolite and an angiogenesis modulating agent. It is a hydroxyflavan and a proanthocyanidin. It derives from a (-)-epicatechin.
853	-2.221319 1.0344024 0.0015745461 -11.084103 -0.5273733 -9.455402 -0.9792669 5.42803 -2.8872304 -1.2526946 7.2092533 -10.259909 -0.58141327 8.980473 5.425675 -3.0822906 2.330504 -0.4461536 -14.236828 10.010612 -8.188398 -10.466751 -6.0019946 -7.572795 2.8176134 2.2593517 -0.2484255 5.0315924 -1.5800558 -2.3065488 2.9470842 -2.5004115 4.892423 1.335149 -0.63314897 5.0194755 0.46028733 2.9201097 1.7486484 2.5481758 -5.377959 -3.2661827 -4.5017157 -6.5670958 5.013536 1.2891768 8.11278 -4.9316998 -2.732045 8.517934 8.755058 3.13941 2.1569064 8.975665 0.48955142 3.740706 -1.1119479 -0.39765975 -4.1726584 -2.329395 -1.774555 -4.393832 -0.3331539 1.7613498 -3.0487764 4.9285283 3.653988 -0.6428692 -3.454873 8.279978 4.9441676 -2.1718357 -6.7175746 -2.5364814 -8.891806 -4.4895973 -2.9283264 4.758284 9.10908 7.9611216 -4.740786 -1.8232502 -2.012267 -1.9697089 5.669819 -2.159145 1.7619423 2.0624807 9.187895 1.7392744 -3.5883615 -3.5599988 -3.595616 1.8315145 0.96559733 4.773402 3.9534268 1.9843494 -6.6880608 4.259318 7.7371283 -5.297626 -8.644926 -4.3905644 -0.4506228 -2.0062172 0.470797 -0.49764878 1.2987784 -0.50735235 -2.294153 -2.6936762 -4.5297356 3.2233176 4.0020895 -3.522831 4.389612 1.8184347 3.199073 6.829447 4.8197637 -3.0449228 -7.4802604 -0.028272226 6.279489 -5.1947546 5.626078 5.7794633 -4.8355937 -2.6092265 8.907569 1.4858792 -11.900461 5.672114 12.731935 7.26681 -2.4146433 -6.5285263 9.590647 3.5745625 -4.7297754 -0.94901985 -2.7657957 3.568453 13.132543 -14.220428 -0.60392565 3.557652 -5.2650485 2.0061784 6.6731076 -3.1305308 -13.86391 1.8188963 -3.135233 2.4728472 12.2225685 2.102362 -3.851646 -3.6276095 -2.1404781 0.90883875 -4.0282345 -4.805438 8.563968 -8.810996 13.626885 4.7942524 -0.022907373 -3.0605142 0.14140692 2.1752179 9.175146 -5.731183 0.8876706 -2.6619518 10.184104 0.70930076 -9.326299 -1.3215275 6.4763103 -1.3929386 -6.927525 -1.9916945 5.5916343 -1.5921096 -5.5719905 8.743696 1.0834799 1.556882 6.0899115 0.37136662 1.0139885 -1.8722724 -8.639631 -3.8008056 -0.9276645 -1.3733038 -0.21387692 -3.294437 -2.5168455 -12.320569 3.789828 1.2639421 -3.9896626 -3.4474273 -1.817472 0.826228 2.646024 3.1930392 -1.9682814 8.341196 2.1021438 7.8947725 5.8632436 -0.50365025 -6.9712257 6.158955 1.0707127 -0.20477898 3.9525642 -2.431783 -8.989902 4.056304 -9.364909 -2.4319746 7.755937 -2.5966809 1.6398329 -3.3624284 3.0943747 11.745669 -0.82445526 -4.692217 -1.5467405e-05 -0.24574396 -1.5803906 0.6541014 -0.93916166 1.4222723 2.1468475 -4.4506273 -4.197048 -1.6747901 7.039796 -1.4557726 3.2656085 -0.7381396 -5.8323517 2.5828202 -0.29493845 9.839446 6.2969785 1.7554235 -10.286453 -2.6894875 4.62706 -10.3048315 10.202457 -3.5396712 -3.3322484 -7.5307407 3.5426948 0.52841955 -3.467144 1.4762479 5.4179144 3.8394942 4.873634 1.8203804 5.9137664 -1.6118757 1.3173621 10.248629 12.805835 -4.764342 2.182854 3.222156 -0.20835902 -0.29333413 -9.560471 -6.3688173 -10.754708 5.581718 10.368645 -4.812739 5.901925 2.5803497 6.2698574 -0.770144 6.95397 -3.232535 7.090925 -5.4028754 0.769571 -6.638412 1.1916349 1.769364 6.707659 4.7924504	Thyroxine is an iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions. It has a role as a mitogen. It is an iodothyronine, a 2-halophenol, an iodophenol, a tyrosine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a thyroxine zwitterion.
71464521	-0.9217981 4.8817654 0.5207074 -11.112275 -4.19901 -10.762342 -0.038892955 1.720334 -4.238772 -0.5319 5.3032203 -9.799062 -0.30194387 -1.8527632 -2.5980911 -4.1834164 -2.096661 -3.729109 -9.410845 5.0091605 -10.351679 -6.40723 -3.11238 -6.716128 -5.772235 0.11551046 5.5406046 5.180593 -3.6119146 -7.553907 2.7335193 -5.306312 -2.3823159 8.12582 6.3391767 5.846831 -1.8577151 3.497946 -1.7498847 9.982733 -1.6464819 -0.5292604 -3.5184672 -2.5415447 -10.859738 -1.6875511 1.4469084 3.6382968 -1.9023625 8.785534 7.8650613 3.542731 -0.17032824 4.612487 5.777031 0.1278954 7.143073 2.9759598 -1.110699 -4.5314717 -0.99479735 -6.8505244 9.459607 7.176998 -8.092212 5.2160945 8.844269 5.805383 -0.783583 0.05728861 -0.7802714 9.023668 -10.474223 -2.2195907 -5.2227383 -1.0248641 -6.730236 -0.12312801 1.7471752 9.756196 -9.311387 -2.4768128 -4.552978 8.210217 6.804928 -5.788762 -0.069200605 5.289557 9.279498 0.10554764 -2.9097564 -1.6079398 -2.8566186 5.345338 -1.3414443 5.603989 0.9383589 2.3775773 -6.5306997 3.488795 3.5058212 0.69340694 -3.698077 -4.107659 0.7063699 -5.588046 -6.043097 1.6772172 -2.8784096 6.057837 -6.911799 -8.1285305 -7.667252 1.8069382 1.5613999 -2.3146436 1.9957926 7.552988 2.363296 6.9839644 3.1553476 -0.21269214 -4.9628835 0.54014885 4.091957 -8.7571125 12.864837 12.401781 -1.2091122 1.635262 12.911989 0.89387643 -8.806282 7.8425207 6.4381485 -2.7955616 -4.190947 -0.2717104 14.665462 -0.7318413 -3.6391072 -4.291744 0.13603908 5.7745905 9.972462 -13.422379 -2.632125 5.019221 -6.8560023 -1.691263 0.6474808 -2.3343575 -7.3152647 5.852317 0.43382123 -2.5328853 5.284502 4.364571 7.5022855 -4.90106 -8.2408 0.09196033 -3.5182614 -8.366783 1.0677837 -6.827038 12.68742 3.8614058 -4.7620454 -0.036880635 -4.0989275 8.751035 2.0552812 2.7403977 -2.8402786 -5.530818 12.7663355 12.984622 -13.211836 -15.915944 6.360517 -2.0120974 -4.8329716 5.6351786 6.4511137 3.4078224 -2.7884357 3.794267 4.7736845 8.474658 8.225374 8.111263 3.5263703 -6.98319 -0.16848427 -1.1549772 5.050971 3.9906495 2.1927164 -1.2959371 -3.5408182 -2.474226 2.5159051 7.0828686 -1.9318808 -2.1647882 6.802895 3.2777781 5.6979156 4.247648 3.350594 -2.2467954 -1.0187854 -0.07346369 0.9734261 5.890811 -7.2724767 1.1831968 4.478805 1.2438546 -0.15532431 2.1954384 -5.0270367 3.2568054 -10.680792 1.1210344 -3.347302 4.42905 -8.131138 7.019968 1.90731 4.526934 -9.463383 -4.1351337 5.569185 1.9589281 4.547451 -0.18379968 -2.4748564 0.42286527 1.9304866 3.7002168 1.5639844 -1.8861833 4.116283 -2.9376402 -2.7520397 -1.1696328 -5.773637 1.4908841 8.210532 3.9393349 -1.0901843 4.4353833 -3.5611591 -0.6247737 6.992864 -1.0875282 3.435369 2.2920275 1.4562585 -5.5027103 -2.2858076 1.8121704 2.4392943 2.7391295 4.42343 5.030633 6.854668 -4.9038453 -0.66172284 -2.1254575 0.33390582 4.18937 9.343299 -2.4011948 0.5266337 2.130858 -2.856563 -1.9028523 -7.2573423 2.4727676 -0.9584543 5.652274 9.211928 0.08634147 -0.8152574 2.6926062 4.166025 -1.7952366 12.309095 -1.625398 7.311259 -8.2403555 -4.707357 -9.890069 -1.9968845 0.24630307 4.0739403 2.6582003	Ala-Leu-Val-Ser is a tetrapeptide composed of L-alanine, L-leucine, L-valine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-valine and a L-serine.
42850	2.3374476 4.4204946 -3.7495544 -2.969932 -0.8504609 -0.8418478 -4.305214 2.9227338 -2.3779924 2.6270711 6.044781 -4.64329 0.7955891 5.763142 0.88956654 -2.3592062 3.8618875 -0.4194696 -8.100949 4.742366 -3.416666 -4.685439 -3.415611 -2.8543875 -1.3385952 0.6515558 -0.69269145 7.230644 0.54660636 -6.7346773 0.8423746 -1.4027748 1.396423 5.821121 2.5601494 4.5052543 0.82005787 5.311355 -0.9748685 0.45892477 -3.212321 1.3068037 4.7467313 -3.8039365 -1.5923147 -1.0696851 5.3574224 -4.1286707 -0.86944884 2.858833 5.107754 -1.6511482 3.492704 2.9784687 0.68944347 1.1626136 -0.76446724 -3.1340997 -3.4488435 0.58499104 0.016840465 -0.9266895 0.7490972 3.9667568 -3.111394 2.653495 1.2284948 2.1929169 0.9852521 0.34418023 -0.45534065 1.5708871 -2.0537271 -1.0906439 -1.0286521 -1.276531 -1.9506049 5.425644 6.4698634 5.311953 -0.42342907 -2.5238397 2.9410112 2.8155227 0.001417011 -2.958104 2.9914837 -0.29097447 7.008322 -2.5984747 -1.1742744 -0.6773294 -1.3591745 0.9433316 -3.1285238 3.328504 -0.15539415 0.80257165 -1.864737 -0.102837175 -0.9736083 -6.045786 -5.812328 -2.2487743 3.2448742 0.7479717 -0.37908578 -4.8511553 -0.20108387 3.4801872 -3.4622347 -1.7793167 -2.7200012 -2.2395794 3.4904275 -1.9800577 2.5005696 2.6883566 -0.51817775 3.9630291 1.646605 -0.5043258 -3.6634874 -2.61309 4.7266498 -8.091416 6.16514 2.812628 1.0139911 3.9411771 6.1040006 -0.118081264 -8.0776005 4.938774 5.5945263 2.4477353 3.026087 -0.6464093 3.9629962 4.2352977 -0.8112248 -0.27175313 -2.5402942 1.3291641 4.8949804 -5.0342755 -1.597829 4.5423946 -4.4408584 -1.0529202 2.9759762 -2.4030623 -6.939318 0.69691986 -0.56546366 -1.975469 4.5247703 0.32850933 0.41928148 -4.456324 -3.468691 -0.9737194 -6.9881 -2.4916973 1.138744 -3.5632138 8.19357 6.0254855 -4.201613 -1.0039831 -0.34859 0.10239987 5.631207 0.25598323 0.12240793 -4.177088 4.7194443 3.6322615 -3.7912922 0.51942277 4.234232 2.591826 -4.191275 0.41000795 1.8397833 1.5171205 -4.760693 4.3471026 -1.0741874 0.7121456 5.5562024 1.4126145 -0.0046654604 -1.8008105 -1.9784905 -2.090967 1.9628719 -0.10823726 -0.1556179 0.8972281 -1.0499576 -5.149266 0.915733 3.7307193 1.6273803 1.2453291 1.3521533 -0.97819495 2.1980083 4.095282 -0.5555931 4.2096186 3.1192417 0.2926336 3.578231 0.64191663 -2.390481 0.9730761 -1.8802032 -1.0916939 1.6316937 -5.0320797 -5.862661 -0.940218 -4.582232 -1.5054191 4.8568087 -2.6596177 -0.20797597 -3.0254717 3.236327 5.2777696 1.1003691 -1.487406 -0.5024481 2.2580404 -1.0896367 1.5391998 -0.6128553 0.21153131 0.3926605 -4.043582 -4.149889 1.8097795 -2.970797 -4.1997843 3.5095909 2.0153258 -6.534992 -0.28306007 2.010499 3.5324287 3.7547588 0.07227166 -3.0880945 0.1674111 3.3963888 -1.320669 -0.056588538 -4.7673116 0.25609505 -0.9797796 -2.3366568 2.756289 -4.265873 -0.83489245 -1.363663 -1.323994 0.4494768 3.8473425 -0.79111683 -1.3895625 1.7428886 2.475988 7.6280694 -6.4761167 0.5008465 2.5067117 -1.2627697 -1.9076037 -7.5049405 -4.9294424 -2.65278 5.549585 2.6183298 -2.50817 1.2350428 -0.67075884 3.443998 0.08059517 1.3222878 0.014911197 5.9428577 -4.015107 1.074512 -6.092242 1.7479674 2.0980132 -1.263342 3.989463	2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxotetrahydrofuran-3-yl)acetamide is an aromatic amide that is 2,6-dimethylaniline in which the two amino hydrogens are replaced by chloroacetyl and 2-oxotetrahydrofuran-3-yl groups It is an aromatic amide, an organochlorine compound, a butan-4-olide and a tertiary carboxamide.
86289197	15.001666 27.52914 11.252655 -26.42428 5.2080307 -22.756638 -13.734321 22.572744 -17.477917 17.426498 30.197008 -25.527996 9.532086 -9.295925 -3.7187636 -17.135609 2.1413434 25.749165 -39.764034 0.58941615 -19.546734 -12.373793 0.32380176 -45.505142 -16.759327 25.000237 1.5958344 38.45801 -24.946257 -24.855984 2.0883198 -19.606382 -9.358451 22.594519 35.389652 23.126068 -13.795284 51.021225 -7.7020526 22.976645 -8.491471 -30.427654 -6.157264 -16.749548 -39.60808 3.6074755 -5.0319996 12.658625 -6.3514123 19.833927 34.185345 15.335178 25.839102 21.44883 21.24706 -30.01756 2.8422565 -4.8808093 -4.011204 -15.70389 -3.8680644 -41.14993 4.114526 49.692596 20.212238 3.7873087 4.039439 -8.576663 23.38249 -10.432384 2.276095 -1.8501041 -23.309084 21.851385 -9.489622 6.169526 -12.98666 26.853231 10.575441 9.826513 -24.307547 -5.402027 2.2410378 26.247047 6.0611906 -1.0659068 15.671037 16.222227 49.238075 -27.570679 8.882455 20.967007 26.685158 -6.8863525 -4.313141 -2.906991 13.420047 -3.2966828 24.42303 24.530216 23.52252 17.906622 -21.34656 -4.67741 -36.886063 15.815935 6.4900074 -1.5853784 15.118354 37.07365 -18.958212 13.401761 -37.348324 -6.866848 5.8704357 5.1614323 -15.640133 13.64018 26.381006 33.12373 49.54225 10.11352 -21.621138 -1.7551715 22.316595 -65.67596 34.927185 49.32619 2.0028343 34.103275 44.168133 -25.816757 -18.802727 19.190454 33.577118 -11.038568 16.943005 11.560643 53.229687 6.731288 -23.077845 0.9970503 -0.88914204 18.383713 45.062004 -62.34337 -13.943071 46.46076 -36.547157 3.7044806 11.0900345 1.8756707 -33.509933 8.223018 -16.422165 15.086379 21.973429 45.231052 61.353466 -8.059917 -44.742928 11.951786 -23.303644 -28.205292 32.040226 0.037388355 25.057156 36.5293 -25.865383 29.096643 20.200073 35.70161 -4.2213883 4.076572 -11.086198 -3.510084 56.48406 19.493763 -38.068783 -44.294724 3.6749408 7.86266 -19.317684 4.2674937 26.619501 17.586477 -6.781021 2.7995956 20.519886 30.8806 6.9666133 54.726322 -6.0442176 -4.419564 -0.735513 6.032262 11.807715 23.838821 14.776326 7.7783566 -28.669712 -2.800651 15.473371 15.589686 11.235604 -22.803709 3.2596638 -1.284158 4.998073 6.7128253 -18.41958 -2.9963012 18.761875 -35.326214 -0.89248145 -5.1045074 -19.230228 -8.763501 42.6487 -12.525785 -15.231298 26.450573 -22.84578 20.534985 -71.20661 8.292112 -22.673225 1.5535389 -23.074049 25.027384 7.854295 12.870975 -18.169273 -23.097094 7.6264987 1.7620355 49.65991 -4.7534127 -21.473354 -4.588538 -2.7233067 -7.707288 13.213023 -14.618842 14.7844925 13.31773 4.976847 -6.993076 -12.425783 35.277073 25.205542 -3.0280652 -2.740602 3.5095706 8.756331 -11.012606 26.617224 -31.652308 -25.665352 -15.242049 11.584809 -22.107191 -2.0024016 -18.52281 26.09038 -1.4812281 3.9590614 -20.619785 30.36938 -16.73288 -18.945827 -10.951373 7.9696326 4.9555817 8.9489355 51.91778 -13.654514 -22.076769 29.845535 -13.349885 -15.911695 -1.1290853 -17.498417 -7.217435 35.76218 17.449224 7.920675 -14.286405 25.303307 21.030937 32.857002 9.506464 25.60328 -6.1276026 19.616175 -23.130878 14.166291 2.328671 13.3666115 21.141119	Tetraoleoyl cardiolipin(2-) is a cardiolipin 72:4(2-) that is the dianion formed from tetraoleoyl cardiolipin by loss of an electron from each of the phospho groups; major species at pH 7.3. It is a conjugate base of a tetraoleyl cardiolipin.
134160294	-2.7349663 22.054045 13.5330515 1.4613456 4.504756 -55.358055 4.663017 -0.24496958 35.296177 9.5741825 -2.9073784 -14.167765 -25.893793 21.453716 14.83864 -8.517095 13.381869 -20.508781 -68.01399 31.54233 -14.944079 -38.875446 -30.510742 -14.397682 -28.611624 7.610325 4.030036 16.027401 4.06526 -15.740616 4.925457 -2.6622984 9.051439 23.232037 48.24894 -1.5430284 -12.609945 28.43652 5.375249 -1.7465539 -32.87965 10.267886 -5.3701005 4.391617 -7.2494693 0.5883742 -2.0988824 16.148693 -1.6598939 56.113262 18.52288 -8.396102 25.724758 1.632679 41.438965 1.6805592 -10.623747 23.054888 -10.404167 -4.071307 9.49227 -20.625677 -0.99971163 16.51878 -13.516877 -2.9801054 9.406564 10.9396715 -1.9479047 -22.83393 2.1011472 12.694716 -22.186188 15.654108 3.3683255 -15.639887 -43.87997 33.609207 -6.856095 6.753997 -22.028875 -18.972378 -11.692676 5.6970673 12.815708 -3.4903564 26.047413 8.4529295 19.824778 -12.367011 -2.7040858 -2.3880546 -0.0752648 5.32431 -3.2344427 -16.149277 23.867468 7.8027005 1.2408621 -9.336975 24.316294 -0.99733037 -36.435425 -0.5924091 25.39819 13.986521 2.192339 3.529166 5.7760563 11.324373 -17.125565 17.697857 13.130653 -7.234046 40.728676 -24.277359 -14.413411 10.04117 30.25615 19.827456 28.148426 8.730413 -34.31038 -10.182121 15.272089 -56.930416 41.615284 20.305387 -33.328186 21.371946 -1.1540142 8.116347 -28.573141 41.51766 59.851448 14.704672 17.695347 -6.653326 35.915527 36.58876 -22.734325 1.3133706 10.942849 9.919936 61.49348 -17.83437 -21.874931 43.59747 -34.04362 7.568526 28.124378 11.003752 -24.390429 8.1037855 -3.4996467 21.61127 47.64415 27.881065 51.9793 -11.228665 -47.931858 3.4825227 -21.962397 -1.6318419 17.266602 -6.3327117 78.82096 19.620996 -24.802273 0.23676619 22.312733 28.920527 21.84885 -10.307431 -8.337695 4.467588 34.007595 29.613346 -6.610051 -2.2518487 -30.236517 7.8249907 -27.656607 -1.2599484 5.3497934 -9.745767 10.888784 -24.774967 7.2716026 -5.4077473 17.249552 14.486768 5.022257 19.261538 3.0294745 21.635012 2.3030734 2.099646 5.3116255 5.9965334 1.7364407 -3.830722 15.0579815 35.79519 16.78797 -4.357845 -10.439062 0.0063376054 -3.824906 22.825277 6.3195615 -8.258692 -23.767164 -12.849098 -16.33101 23.321152 -4.938916 1.1111944 14.083904 -19.782541 -7.721584 -6.023128 0.70352924 24.848734 -10.518621 -27.542372 -28.341421 4.810239 15.596851 10.310805 1.8269349 6.972715 11.190296 4.6612425 -7.535739 3.0538952 34.87005 -1.0867287 -37.9476 -17.348606 -10.585395 -8.136622 -2.2908778 -4.1701007 25.016289 7.2408524 3.8450537 -21.999516 -5.2059174 -5.201098 7.4081 9.572033 -17.022974 14.244708 20.18789 26.33595 -1.4432386 -42.555893 -21.23349 9.444946 -21.765654 -16.173948 8.407167 -2.286791 6.567061 -14.339898 20.440708 11.7966 22.91338 -3.1967225 1.9057473 4.251825 2.5210056 -0.7986453 42.932682 41.50838 -1.7167056 -19.596218 19.936075 17.365934 5.8661284 -11.7641735 2.8399916 -0.6527196 26.44756 -23.91818 -16.620516 -13.963342 33.309227 9.483681 9.11499 -13.949145 47.98814 -2.0964363 15.3754425 -35.806076 -6.718672 -11.053159 20.080782 11.483378	Alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-D-Araf is a branched octasaccharide comprising six D-arabinofuranose and two mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->5)-alpha-arabinosyl-(1->2)-alpha-arabinosyl trisaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue.
768	0.0066960827 0.018340379 -0.16657698 0.44192415 -0.44617575 0.3350891 -0.48740447 -0.5303768 -0.1418008 0.35840395 0.25325102 0.06290376 0.6434517 -0.1412088 -0.08552368 -0.38448203 0.20384558 0.17293441 -1.0287986 0.3826006 0.31462008 0.54078174 -0.49979722 -0.1969201 -0.5957059 0.05598864 -0.4738047 0.5052398 -0.07243037 -0.8280175 -0.17802384 -0.20692313 -0.06715433 0.56629896 0.87152255 -0.57812035 0.09230241 0.24054022 0.70834243 -0.49033546 -0.20142812 -0.42446887 0.20611866 -0.060264245 -0.59050226 -0.36077458 0.38857502 -0.26411313 -0.5975843 -0.43506423 0.8615581 0.0084025785 0.21247075 0.25376627 -0.2746433 0.09322072 -0.043284994 -0.10362077 0.053370535 -0.36400568 -0.3383261 -0.30340052 -0.14490017 0.9283646 0.0025332868 0.45068312 0.17610286 -0.34581426 0.08699193 0.23332465 -0.034632146 0.64808226 -0.36357364 -0.18469885 -0.7738848 0.44383615 -0.31391424 0.19461545 0.010163784 0.7423869 0.071127646 0.296048 -0.14047553 1.4126844 -0.5274182 -0.41548133 0.40074128 -0.31340334 0.7786259 0.1836697 -0.11618112 -0.86582476 -0.18216737 -0.15063682 -0.03717269 0.13474795 0.43304497 -0.41713774 -0.11225633 0.40099543 0.7825461 0.26777104 0.10856716 0.073597364 -0.48251492 0.309088 0.45568377 0.16078052 -0.37712723 0.7490663 0.037914842 0.06913798 -0.090005234 -0.54063493 0.029981531 0.5525169 -0.27643722 0.12740673 0.2549096 0.22638412 -0.11696631 -0.56511426 -0.02038978 0.26258874 -0.092465624 -0.39269954 0.4496546 0.39082652 0.36577585 0.30579504 0.1832173 -0.80301034 -0.18556623 -0.115538746 0.13900633 -0.3544386 0.17602308 -0.16398336 0.14761537 -0.20666519 0.052015726 0.73390543 1.0330371 -0.06976191 0.33516446 -0.2876401 -0.90753245 0.5359099 -0.34322155 -0.13326311 -0.19484636 -0.31735367 0.32115597 0.25780255 0.2481378 0.270033 -0.40289852 0.54294014 -0.44187355 0.43580365 0.3862201 0.1590653 0.205114 0.4709485 -0.21660095 -0.63437146 0.603729 0.4357496 0.18703425 0.010938598 -0.50539094 0.053354844 0.1577074 -0.3858981 0.41775903 -0.37468618 0.5221838 -0.500015 -0.5032092 -0.3895208 -0.059827045 0.3002049 0.38851345 -0.4061177 0.025396153 0.40570486 -0.73019445 0.15452462 0.26922405 0.22990339 1.009356 0.50025713 -0.40155023 -0.326642 0.2922091 -0.06024015 0.44201264 0.29513574 0.9634428 -0.07780869 0.4557972 0.12478407 0.4422478 -0.14964369 0.24541682 -0.32017577 -0.20968105 -0.2658174 -0.005585335 -0.061085343 -0.21485949 0.651693 0.29628822 -0.20651197 0.9352646 0.43799484 -0.39240053 0.9272402 0.57262075 0.8622216 0.6796757 -0.580188 0.22607595 -0.3369571 -0.582431 0.31534314 -0.37625954 -0.48977545 0.11683989 0.73988885 0.20192043 0.8915887 0.027826764 0.27584758 0.22848728 0.2077474 -0.29832757 0.42995015 -0.21304947 -0.2208786 0.49751174 -0.7513689 -0.003698334 0.07727604 -0.51381326 -0.099049896 0.3436321 -0.2961493 -0.80565125 -0.04393056 -0.06319521 -0.0054204147 1.1620938 0.4684382 0.3069554 0.2779631 0.0143122375 -0.58499444 0.042152196 -0.3079501 -0.17120336 0.34428704 -0.33414167 -0.6519897 0.38242984 -0.59255856 0.46387148 -0.048098758 0.61589384 -0.36044782 -0.34615946 -0.17241251 0.017743215 1.1438941 0.8691102 -0.2775274 0.2520922 1.136442 -0.059730034 -0.5407985 -0.2842961 -0.7726122 -1.1171744 0.16795404 0.5554875 0.10485797 -0.5558068 -0.14781365 -0.09123885 0.40583026 0.73475784 0.5102559 0.5145486 -0.19735032 0.40059918 -0.2912537 -0.10721223 0.53638476 0.61048603 0.072805576	Hydrogen cyanide is a one-carbon compound consisting of a methine group triple bonded to a nitrogen atom It has a role as a human metabolite, an Escherichia coli metabolite and a poison. It is a hydracid and a one-carbon compound. It is a conjugate acid of a cyanide. It is a tautomer of a hydrogen isocyanide.
44563408	-3.8140132 5.402219 -2.8395 -1.5870771 -1.7433008 -13.72431 -10.557521 -1.699823 5.4086213 1.1463035 10.881414 -11.649203 -3.407558 24.026525 9.672641 0.35051906 10.31624 -0.39814705 -22.446257 13.760271 -2.315471 -9.945913 -5.307956 -6.349743 -6.0643377 -2.0395837 -5.079964 17.558212 0.7806236 -2.6084676 7.303246 -3.4049053 7.667994 9.105528 7.8495173 4.410109 -2.0897653 7.920712 -0.43956158 -7.699401 -5.531002 8.176072 -1.2690642 -8.26164 6.945564 -11.535547 10.8416395 -8.84524 2.9736571 11.014615 10.195458 -7.5690627 8.816642 6.4337444 3.016964 3.6885993 -8.893526 -1.7769879 -8.377912 -3.2009244 -0.90846807 -5.941756 -7.9005733 11.032834 -1.2680323 -4.851452 4.712567 4.195475 0.7287757 2.4556725 0.37705043 -2.3906965 -1.1443993 2.8894856 0.09414077 -4.7209153 -15.930186 22.274559 11.657419 11.841584 -4.791413 -8.00573 1.3833561 2.2483766 2.2176404 -5.0170717 0.12616917 -8.7061825 19.862629 -6.8196173 -5.4106097 -6.0323544 -0.47248757 -1.3268843 -1.1154165 2.9418375 3.6865687 1.4048907 -1.5773689 -2.9408975 3.0516405 -13.570841 -13.352794 -6.283664 9.601564 6.7671323 0.3236797 -12.176179 3.1745408 4.7141175 -6.2609057 -0.9823417 -4.4950957 -0.66966724 17.891544 -7.4006267 -1.512717 1.1919307 9.5619955 7.4979444 8.769502 2.1525018 -7.4553223 -0.6152662 14.17207 -20.456919 13.467365 9.303352 -11.061539 6.1055603 2.6551514 3.8486862 -15.621304 6.3367176 20.061666 10.324214 2.8453488 -3.002913 6.9462967 14.90872 -5.799297 -1.8831801 -3.6461632 4.854575 13.420572 -10.08993 -3.6159847 4.046408 -11.965861 1.2953148 9.947105 -1.9118538 -19.6971 4.8497124 -3.1487865 6.63682 13.201707 1.5424844 6.1934514 -11.198891 -12.651613 0.2202661 -4.7295623 -4.669894 11.793182 -5.956469 19.766907 10.191983 -8.29789 -6.1601605 4.470476 6.331636 9.987415 -3.2351074 0.11097595 -2.0334885 7.1590657 7.6493835 -5.7563562 3.8942144 0.09504719 1.6336656 -12.404403 -5.631557 5.3306847 -3.5057492 -5.9052296 2.9914045 3.410845 2.2108376 5.580001 -3.5121427 2.6499727 2.6642385 -5.10084 -0.33862197 6.6125045 -5.117574 0.59875095 0.048630297 4.5959406 -6.28642 4.2855515 8.996231 4.919931 2.3895967 -2.5358403 -0.89576346 5.3019304 5.907533 -1.4561841 3.8142672 -2.0612018 -5.541171 3.4628308 5.841386 1.6353834 4.8913875 -2.7381945 -2.9838102 7.0832386 -13.190819 -7.849847 -0.80329245 -6.9376364 -7.6402674 6.6976676 -3.2762969 4.6912913 -5.3991284 5.845505 10.585886 6.5421343 -3.4706864 -1.7355204 2.22003 -1.1669664 2.0484493 -5.445292 -4.600328 -1.370878 -10.403329 -8.316089 0.31429476 3.2901623 -3.782319 7.1194105 -0.62123036 -7.0188475 -3.6874053 2.1728504 7.9382195 8.038687 2.309068 -4.1373286 2.1930811 3.6534748 -10.8574295 -0.0072143413 -7.6048374 -5.7810354 -8.385063 -6.6182404 6.227491 -9.106347 -2.0295644 -5.0457067 2.2513406 1.7705356 6.947528 4.2113514 -6.8892407 2.445185 11.889999 20.308916 -3.6428206 5.266149 4.491155 1.9098973 -0.64863193 -16.90391 -9.933435 -11.094776 13.953142 9.34416 -9.884062 2.591818 -2.8450458 10.950805 -1.2777829 0.9937315 0.59740317 17.931095 -5.6267242 6.095854 -11.7441435 -1.4894919 -5.283871 2.167764 12.211726	Cleistanthin A is a member of the class of cleistanthins that is the 4-O-3,4-di-O-methyl-beta-D-xylopyranoside of 1,3-dihydronaphtho[2,3-c]furan-4-ol which is substituted by an oxo group at position 1, methoxy groups at positions 6 and 7, and a 1,3-benzodioxol-5-yl group at position 9. It is one of the toxic principles in Cleistanthus collinus. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a diuretic. It is a xylose derivative and a member of cleistanthins.
6032	-0.13285057 10.778981 0.5229362 2.3625793 2.4115288 -21.838596 -1.7984498 -0.7874342 10.962898 5.212694 -2.3872228 -7.2418118 -12.592543 8.094269 3.2069485 -0.60380596 5.9671144 -8.453143 -28.856691 13.551345 -6.626965 -16.282604 -12.502084 -4.651862 -11.000866 6.119496 -0.22100486 6.5695033 1.8624635 -5.2716694 2.912272 -0.61561644 4.541641 12.151091 21.326136 -3.3182945 -9.003359 10.806869 0.67599696 -0.63970184 -14.005647 3.77199 -1.1321265 2.9358578 -5.0112185 -0.32297337 -2.8056393 7.4033284 -2.328179 22.723244 5.8979273 -4.8656197 9.914909 0.06606146 14.906464 1.3147242 -4.7826004 9.78923 -5.804013 -4.7899694 3.1829581 -7.519896 2.3794036 9.085709 -7.656389 -1.2225561 3.9059389 7.48677 -3.4685316 -6.8827324 1.1061766 7.7362027 -12.135667 3.2457774 1.1145258 -7.573998 -16.720625 14.36217 0.8216206 4.8917384 -11.284118 -8.410876 -5.3708744 5.9878907 5.4678497 -3.9048767 9.63811 1.7094903 10.676864 -5.3240495 -0.9977773 -1.4264137 -3.5354602 3.1902192 -3.9357426 -5.433874 7.493148 1.3232112 0.5963468 -3.3888927 12.899438 -0.6452812 -14.489574 0.9465928 13.436037 3.6444423 1.1534464 1.2464774 0.8683297 4.9175878 -8.064956 6.456955 5.0057173 -1.463367 19.455273 -12.374142 -2.2621825 5.418367 11.915304 9.369397 9.295894 2.2833154 -17.02622 -2.530205 5.4386477 -20.764223 19.65907 7.734581 -15.366842 7.6951156 2.658414 2.8796363 -11.575439 17.921791 25.4919 3.6021993 6.9190087 -3.3290124 13.415881 13.792704 -6.709633 -0.5393892 4.639783 3.7578638 23.178255 -4.027863 -11.040273 21.011526 -15.290118 3.784801 11.952183 5.8327727 -6.764665 2.6288671 -2.3015714 8.702406 23.14902 10.557566 18.347271 -5.354129 -18.540165 -0.6261216 -10.103128 0.43730617 5.0630713 -4.0639563 31.840803 8.001498 -9.657483 -2.572377 7.5941873 10.49589 9.258918 -4.5488844 -1.4337468 1.579234 11.585746 11.526373 -3.0903122 -2.5039372 -13.225048 2.6865454 -10.316403 -3.4353764 3.989001 -3.3789406 6.436773 -13.204823 6.3147755 -1.6831338 7.1277766 5.6478906 2.0334668 6.768522 -1.5832058 10.141388 0.16738854 1.460623 2.5495703 2.0257027 0.9751517 -3.8082886 7.38353 12.404635 8.441967 -0.6593308 -3.6697636 1.2821182 -0.53166014 8.943492 2.246284 -1.1001296 -8.932701 -3.8506103 -5.339697 10.437967 -0.29281253 0.10885171 3.1948555 -7.4006624 -2.3046415 -5.5367885 1.4179069 11.3438635 -5.647597 -13.610503 -14.162873 -1.7416586 4.852348 5.714145 0.0876874 3.2473896 3.6322153 4.651877 -2.8911564 4.2828765 14.311449 -0.26769024 -11.794689 -5.9703135 -5.059145 -3.8465216 -1.0098324 0.90363353 7.429103 1.2064922 0.4927935 -7.7975936 -1.3149405 -3.1523755 3.351168 2.476853 -7.7113476 8.96917 8.505352 11.491268 -0.38550067 -20.177801 -4.577929 4.8164268 -8.511662 -4.9252653 1.9422724 -2.3390648 4.595958 -6.1161575 10.090133 6.799953 10.349791 0.048312735 -0.6446693 2.0042093 0.5491902 -2.0999284 16.646328 13.67344 -0.40119094 -9.1706915 6.9124117 7.023469 3.6897717 -8.458671 3.5455265 -0.40880266 9.363671 -12.504145 -6.960025 -3.371503 10.679994 2.4630427 3.880364 -9.687074 19.181347 -0.91968316 4.4041576 -16.841873 -0.3891799 -4.1150227 5.975821 3.6202652	Kanamycin A is a member of kanamycins. It has a role as a bacterial metabolite. It is a conjugate base of a kanamycin A(4+).
86289849	1.2555653 4.4283423 0.70942885 -4.6919794 0.8802377 -8.835573 -0.9984058 3.5818176 0.61353725 3.4201658 1.5554413 -6.50307 -3.8211246 1.594282 0.4002854 -0.9240341 1.6058315 0.42024615 -14.232565 4.4865212 -6.349066 -9.513745 -3.2270956 -9.796624 -5.2713685 4.788751 1.0989503 8.546531 -2.967761 -5.002715 1.212368 -3.2215924 -0.18846603 6.861589 10.06494 4.59183 -4.4932075 12.173849 -3.1203403 3.9839468 -6.6692758 -2.733104 0.24869037 -0.17144018 -6.9011893 -0.7188072 -1.287752 2.9712324 0.08673558 11.053213 5.8287587 0.51350904 6.264771 2.0124211 6.919786 -3.0273795 0.43140104 3.3089876 -0.20164782 -2.3461215 0.22873762 -8.916559 2.2132576 10.644078 1.3033725 -0.99421805 1.5634398 0.76404256 1.8056992 -3.939964 0.41141865 1.8700236 -6.833309 6.0982327 -1.0258551 -1.8221463 -6.190682 7.8013434 1.1966012 3.3139436 -9.451752 -4.194443 0.069756344 4.9412518 3.8708742 -3.8826816 4.3577757 2.2822511 10.602468 -4.294424 0.24208926 3.5095637 2.9830673 0.036028743 -0.58394474 -1.0073277 1.9143436 -1.2998568 2.7235374 1.8284624 6.4165573 1.788219 -6.954835 -3.0409799 -0.32725614 4.888965 -2.3903213 0.89121455 0.8746308 8.237853 -6.3816233 3.3854194 -3.3957834 -0.8791946 6.186204 -4.7532616 -1.5364177 4.790702 6.4694576 7.287194 8.397229 3.6924312 -8.727138 -2.3327787 3.3595583 -14.49479 9.688714 8.732088 -5.8975596 4.987813 6.8701534 -2.85383 -8.270304 7.563862 10.575928 -0.5066541 3.912527 1.8602197 13.2405205 3.9378357 -7.303925 0.22586828 -0.28333265 4.8849244 12.835943 -10.8553505 -6.036277 12.079874 -8.822855 2.3785417 4.891083 1.3041415 -7.3442535 2.426954 -3.7053893 4.451694 10.8419695 9.778711 14.144146 -2.47618 -12.689687 1.2345777 -6.022382 -4.5920105 4.434753 -0.7308079 13.38638 8.279707 -6.5311627 3.893484 4.912481 9.231756 1.8633642 -0.40988833 -2.564593 -0.506077 13.133777 7.8994555 -8.453345 -8.708024 -1.2865914 0.40565717 -7.905156 1.4433621 5.360018 2.2078762 -2.0888555 -2.0593581 4.651644 5.683793 5.41541 10.499592 -0.82602316 0.27905926 -0.060535807 3.7673903 1.8908153 4.573592 4.2750998 1.7802508 -4.5046296 -0.260983 4.505143 7.3230963 3.3931708 -5.182836 -0.40226713 -0.41719666 0.12003992 3.619591 0.19440249 -1.2641467 -0.7136501 -7.116182 -1.016136 2.379125 -4.6006985 -1.7785168 5.4287095 -4.5252275 -2.5988483 3.4377177 -2.856254 6.0586944 -13.043022 -2.0337636 -6.8187084 2.7591896 -2.5548258 5.1569915 1.0341835 2.073103 -2.1965888 -2.4821966 -0.18275185 0.36663932 10.900252 0.663736 -7.340956 -2.8732255 -1.4835819 -2.2197595 0.9916502 -1.3147472 6.5184274 1.9492095 1.1469086 -3.044708 -3.5697904 1.4419289 6.428644 1.1848395 -2.719152 4.003544 1.6460246 0.653611 5.715592 -9.395677 -5.552273 -0.45654044 -2.3823173 -5.5261607 -0.0009245835 -2.968192 3.6560442 -1.1058643 3.1554258 -3.9493842 7.445362 -2.6575222 -3.04675 -1.5428269 1.2196968 0.72109705 6.835533 9.716882 -3.382187 -6.289624 4.0417037 -1.2803526 -3.90672 -2.3257987 0.5780946 -1.1917086 7.051019 -2.6692588 -1.8538107 -1.7512671 8.025853 2.819782 5.0112934 -2.1504476 10.458381 -2.1907 1.8043487 -11.578635 2.4538429 -1.6529217 5.160317 5.71966	Bhos#22 is an omega-hydroxy fatty acid ascaroside that is oscr#22 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#22 and a (3R)-3,13-dihydroxytridecanoic acid. It is a conjugate acid of a bhos#22(1-).
71581019	-1.8542187 6.109986 -3.162239 -6.608346 -3.4345624 -11.1877985 -5.7664084 3.974337 2.6787398 3.8662076 10.587433 -10.203583 -1.2165798 15.987272 9.296078 -4.8525305 11.990427 -3.4449792 -23.31775 5.7231965 -4.4125023 -14.633833 -3.3676763 -8.43748 -3.0863335 -1.3261312 1.449977 16.655762 -3.1469173 -8.413868 0.5147281 -2.8732753 5.9991674 7.671808 8.778121 7.5402207 -0.2726637 7.2321067 0.83157784 -1.9106029 -2.429453 4.2065883 0.3755113 -12.917929 0.021299273 -3.2124422 8.012049 -3.0021238 2.039583 13.767936 10.565959 -3.9383495 9.703314 8.872664 5.1999693 2.5217347 -7.612598 -3.1613507 -6.1428046 -3.2193596 3.053377 -5.1187944 -1.5153592 7.126191 -6.011955 1.2120837 5.0497656 4.463132 0.0915954 1.2365806 2.4417534 0.3774075 -9.220937 1.3936234 -2.5221934 -4.327412 -11.851989 13.216467 10.815635 10.128748 -4.4433126 -7.549728 -2.2406392 3.7831063 2.5158336 -3.0396364 0.56027555 -3.9878714 12.865022 -3.9972322 -3.3287454 -4.795005 0.7699052 1.3184736 1.6816353 2.9905365 6.800288 2.6325994 -5.1569076 -2.7722378 2.8224502 -11.524031 -12.935419 -4.3473706 7.5136895 4.0815425 0.30689704 -7.5067663 3.9915757 1.6554807 -7.847217 0.9059882 -5.5362167 -2.5530283 11.930021 -9.1425295 1.5930895 1.8694699 6.898307 13.448513 8.582213 0.035420477 -3.971069 -2.4280024 11.718148 -18.048342 13.477048 8.3953705 -7.84947 8.728374 6.1180477 3.1472065 -16.469742 10.215112 19.27652 6.848803 -2.012448 -4.5902286 13.824318 17.573982 -7.325752 -4.8876867 -4.8779397 7.453348 16.657612 -16.232187 -5.853849 6.859938 -14.351739 -0.5456138 8.222111 -2.4163654 -21.64863 5.9327135 -0.65411806 0.5410249 11.855396 5.9545903 9.160923 -12.701571 -11.77243 1.4844937 -4.915146 -8.377382 10.270269 -4.3578715 18.646183 11.535889 -11.321166 -4.9670887 4.3704367 9.512853 8.698269 -0.8519819 -1.3161426 -3.2849765 9.968101 8.824122 -6.054417 -0.37423775 3.3058956 -2.0294518 -12.97458 -2.5870678 4.370653 -1.3898879 -10.555532 4.7403197 1.0972114 1.5216862 9.052898 2.2771592 2.0581722 1.1204985 -3.543245 -1.2937565 7.454957 -2.863146 -0.0786728 -0.46276978 0.7431392 -9.162993 4.060787 10.339855 -1.7588682 0.89024156 2.4073777 -2.5689478 7.9839807 5.5115356 -4.5060577 7.854987 -1.7994764 -5.0154653 4.7424254 2.38175 -1.0426627 5.853292 2.3301897 -3.5443003 3.0085835 -7.0923557 -10.299366 2.1929436 -9.793901 -1.8244475 7.2692037 -2.2656312 4.6752677 -3.268095 4.7659826 11.639551 2.2356622 -4.391394 -3.1920662 -0.42604998 1.3057822 -0.8290661 -4.909162 -6.8440924 1.6446396 -3.9847763 -7.49384 -1.3392127 1.9667149 -1.5182205 5.587566 0.6936078 -6.3912334 1.3927863 2.3679318 6.9588757 3.303702 0.807447 -4.0663657 1.4948916 5.603991 -9.269788 1.4113383 -7.5102696 -3.7656317 -8.118324 -5.302907 6.0505195 -7.8761916 1.4493592 -0.02484782 4.3846326 3.5766954 3.085421 4.7852244 -5.0350156 2.6839654 15.034064 15.235295 -0.7230632 4.189896 7.3322215 3.9747987 1.4094043 -15.742582 -5.533267 -7.7815433 9.0270195 9.051244 -8.3155775 0.36095518 -0.30685127 13.388875 2.9471033 6.963716 -0.40922177 17.432468 -3.929996 1.3394768 -13.442516 2.4753392 -0.4268361 4.36365 7.444323	Descarbamoylnovobiocin(1-) is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of descarbamoylnovobiocin. It is a conjugate base of a descarbamoylnovobiocin.
439168	0.89420366 6.3699403 -0.5869981 -0.117791824 -0.3694678 -5.064646 -0.21617605 2.506472 -0.44303104 2.3283799 3.8458824 -2.654072 -0.31401375 2.761673 0.28159666 -0.7036141 1.851853 0.5141786 -6.998271 3.5686057 -3.4362297 -3.3930902 -3.3444464 -1.3966737 -4.337393 0.7773463 0.7385686 3.2363975 -1.7236943 -1.866584 -0.66293 -0.16270572 -0.3141341 2.379449 4.878758 3.1966567 0.9582217 2.5201163 -1.1622438 -0.1989483 -1.3602209 0.119063824 -1.6401875 -1.4817177 -3.9762278 1.3158414 2.1728323 -0.31233808 -1.1923702 1.109156 4.121697 0.71125054 2.200097 1.4923564 2.953809 -0.52076894 -0.9663773 0.4348449 -2.3011785 -2.5505395 1.0558681 -3.0648599 3.120521 4.519628 -1.2994775 1.1698191 1.4211541 -0.019137532 2.1894119 -0.49579883 1.00137 2.5129287 -3.5196223 1.4645832 -0.068367064 1.0554464 -3.4363914 2.5084372 0.7409104 2.3932693 -1.5259352 -1.8019059 0.08185931 0.7940985 -0.8747167 -1.7266065 2.680521 0.92919296 3.8472486 -1.3837509 -0.87710667 -0.70628285 1.5639225 -0.49524778 -1.3195183 1.5594398 2.8324695 -1.2060163 0.9396102 0.17904575 3.199771 1.5148171 -3.4662943 -2.20527 -1.054507 -1.2598736 -0.83616686 1.0042377 1.8551432 1.9034907 -3.4333704 -2.2356937 -2.1286125 -0.008665636 2.0293806 -0.37623498 -1.9237032 0.5558778 1.8038393 1.9726117 2.9122279 1.2691693 -5.414873 0.18108049 1.5819844 -3.3919673 4.3773103 4.2781897 -1.8567792 2.2764587 2.6715233 1.2882993 -2.8262794 2.1123664 4.8553824 -1.6264713 2.571614 -0.50330645 5.0536685 1.7547768 0.20276934 -0.16152737 -0.2885115 3.0136614 5.0179877 -4.2899175 -0.6991105 4.665937 -3.0430834 0.64261746 2.933903 0.122603096 -5.244569 0.13264374 -0.06465566 1.8673579 3.4377356 3.941885 4.392404 -1.6975641 -2.9477065 1.8218871 -2.7095475 -1.1728628 2.1159732 -1.4611536 5.0250382 0.6154495 -2.1579454 -0.19609836 1.1490676 4.1457667 2.050534 -1.76254 -1.4949093 -0.31080619 5.483399 1.7840097 0.47452295 -1.8388897 -0.7746383 -0.3137899 -2.968255 -0.07241178 2.6752994 0.81208104 1.2303989 -1.5145605 1.8745496 0.14476547 2.0023293 3.8633811 2.0231502 -1.6786093 -0.12378284 2.5235198 2.2287319 0.11848253 -1.5446751 -0.63305 -2.5533466 -0.97492087 2.9638777 1.7743242 2.457977 1.4954759 -0.29070812 0.24490221 2.7629251 2.385441 1.3534486 0.25368565 -0.035360638 -0.9014149 -0.5653666 0.027109101 -0.08705275 1.2334297 3.8517177 -1.12414 -2.5917034 -0.1751653 -0.4442084 2.4790533 -2.2467427 -1.4570863 -2.454758 1.022391 -1.5275291 1.1705179 0.13915545 1.7988598 -0.7871082 0.56988436 0.29773664 -1.9045262 2.2102883 -1.6559243 -2.2254796 -2.331878 -0.48121288 -0.040316448 0.77096796 -1.9836842 3.7248948 0.36206165 -2.8279085 -0.8873334 0.3874564 1.3439891 1.758192 0.6515315 0.7251782 1.3718854 0.2608346 -0.60024464 0.87174875 -3.4651742 -0.92022264 1.355365 0.39387116 -1.4804822 -0.24518803 -1.1664146 1.4391669 -0.39429238 3.0693064 -0.83517504 1.6837621 -1.9183233 0.11124674 1.073205 0.103544444 -3.2155771 3.5725574 4.505737 -0.43749678 -3.4275167 1.3780038 0.31822464 0.30397624 -1.139497 -2.4548802 1.0186272 2.9390044 -2.3187697 0.4124009 -0.42575932 2.2073946 0.4545737 1.5890968 -2.3598242 2.628108 -2.2318542 -0.056303293 -0.7530982 -2.6240797 1.0945312 2.556864 1.447131	D-glyceraldehyde 3-phosphate is a glyceraldehyde 3-phosphate. It has a role as a mouse metabolite. It derives from a D-glyceraldehyde. It is a conjugate acid of a D-glyceraldehyde 3-phosphate(2-). It is an enantiomer of a L-glyceraldehyde 3-phosphate.
86290113	-4.332723 7.8958006 -3.5139558 -5.157773 4.02937 -8.034132 -15.679886 2.099695 -3.2198114 -2.3994987 9.433594 -7.9159884 -0.27511492 8.0701685 2.3832238 1.9907175 0.56498694 2.1029208 -15.495671 5.8531413 -9.460205 -2.199613 -0.1237438 -8.611772 -0.54083043 1.2659291 -4.15145 10.443088 -0.7957765 -5.865101 -2.2471628 -5.038532 8.511145 5.02088 -1.1063662 7.582154 6.6575637 0.95438766 -0.010682205 -2.079415 -6.068798 -3.2187467 4.117453 -7.1369085 -4.4577074 -4.4903765 9.936612 -9.304469 -1.8584229 2.9808824 7.5004344 1.2354684 10.183369 3.2668095 1.1658617 2.6622796 -5.386839 -5.4999433 -8.141457 -0.7307286 -2.1172261 -0.94658935 2.4262016 6.979198 -1.8159851 2.0107872 0.8849876 2.823189 -1.1059755 4.404385 1.3681182 7.8941083 0.046817496 -0.9871782 -4.943172 1.3673748 -1.52127 7.380237 10.012808 9.760267 3.324627 -2.9951391 2.996515 -2.4973557 -3.6553478 -2.4447498 2.553259 3.1395605 12.879271 -1.0741185 -2.6018062 -9.543371 2.5889952 2.802152 -0.15103197 5.332026 -5.7478576 3.6665492 -8.450613 0.86152387 1.105736 -2.0127687 -8.933351 -5.426976 2.24546 0.4231373 1.0110978 -1.820812 -0.018301694 4.8213577 -2.2983387 -11.154916 -5.626009 -5.1346 6.4461174 -4.8401628 4.538952 4.3090377 -0.16869152 5.412031 4.385202 -7.3607726 -8.139884 -0.64765185 6.3050666 -5.9272313 7.8019915 5.6853347 2.730974 1.3050281 5.271413 -1.3388929 -10.884368 7.535745 10.667903 5.538151 -1.839201 -2.9002714 5.4644747 3.6157033 1.2721052 1.3549943 1.3768903 -0.08561698 8.865857 -14.963344 -3.159915 6.5139074 -9.79747 0.9783892 10.27341 -3.5920596 -11.104314 0.3218444 1.8187778 0.74464923 8.993149 0.6519654 -1.6890147 -7.908741 0.67524606 -2.0352066 -9.317199 -6.0311303 1.8411813 -7.6645484 18.185158 4.7320414 -3.9733555 -1.0792649 -3.1489549 -3.396948 10.344573 -4.025909 4.8365254 -7.9860697 4.370313 -6.4987674 -6.540671 -0.679711 7.346324 0.8703298 -5.4992027 -4.5977187 9.883722 1.6049535 -8.120783 4.6483264 -3.5398264 -1.4143267 14.590692 0.57291824 -1.8009782 -3.8669262 -5.381684 -3.6346517 1.4939196 -6.4638724 -2.9545026 -3.9517872 5.2356844 -11.559618 4.2393074 1.6586012 1.8522675 3.4047928 -1.2689309 -3.1896884 8.07125 0.6662777 -4.8680086 8.906086 6.0838842 4.2782907 4.1130266 1.2102392 -3.992746 1.8294232 -3.5718186 -0.9393475 7.6902065 -16.221598 -8.327414 -3.6632586 -6.950932 1.3261344 5.6430492 -11.057244 4.02068 -5.2945623 5.0460835 11.016303 4.6042013 -0.10433614 -1.8718575 0.57852805 2.32463 2.839532 -2.1242514 5.689889 0.402365 -8.737267 -3.9169762 4.0241795 -1.3519201 -2.0341012 7.887713 1.4580595 -8.388737 -0.59610605 3.7766767 6.4420743 7.0447955 -4.6924405 -7.0853252 -3.004483 4.5972424 -3.12664 0.03560391 -6.1242423 0.5916255 1.5927752 -3.7346237 6.5505676 -6.9136505 -2.9919124 -3.7055337 0.5159966 1.1743412 5.7230854 2.961173 -5.286625 2.3950286 9.206969 17.476603 -6.6005363 3.9521189 5.3230534 -6.1460147 0.82008535 -8.305829 -9.459757 -6.0811486 7.397232 3.2510011 1.5546255 4.4331865 -4.5447125 1.9480612 -3.4402492 2.795436 7.4804482 4.148865 -9.487978 7.153158 -0.079304926 1.1043847 5.2863297 -0.3907149 1.4262024	(S)-isoconazole(1+) is an organic cation obtained by protonation of the imidazole group of (S)-isoconazole. It is a conjugate acid of a (S)-isoconazole. It is an enantiomer of a (R)-isoconazole(1+).
5459794	0.84824586 1.957926 1.0063236 -2.2275457 -2.1873384 -4.8601127 -0.04715097 1.7394366 -0.7206476 1.4305743 1.4226173 -2.0786521 -0.116783515 -1.4521103 -1.6740204 -1.9751514 -0.96072024 -0.43431756 -2.9374013 1.5243984 -4.204005 -4.3344574 -1.7380286 -3.2885325 -1.3013787 1.2081492 2.1838944 1.8495088 -0.7814288 -2.9893336 -1.6587572 -4.009196 -0.23322852 1.8913517 1.777232 1.3226484 -0.22719277 2.5577345 -0.36085537 5.109422 -2.1793952 -0.84928465 0.5819992 0.2293256 -2.1861858 1.2489552 -0.0104332585 0.27033696 -1.8515278 1.5130792 3.8226557 0.9974896 1.8097659 2.4433255 2.1972318 0.37900326 1.8019574 -0.41255456 -0.9614928 -0.10481194 0.66816163 -1.3806747 0.8576407 0.75403714 -1.0151125 1.1059926 2.4092267 -0.11101154 0.9975766 -0.76515925 1.8017846 2.272451 -2.7488797 -0.8970672 -2.8751237 -0.87995446 -1.7916934 -0.75069964 -0.25839463 1.3463405 -2.1128194 -3.4564834 -1.1715256 0.20414932 1.4511197 -2.0627306 -0.61422276 3.2001808 0.23233742 1.1257381 -0.65176857 0.6881206 -1.237884 1.273596 -1.5536855 1.6599255 0.7286279 -0.690989 -1.7918521 -0.4652745 1.9712214 -0.5687671 -2.0248501 -2.8867037 -1.7929504 -1.0898249 -1.5410955 -0.4433163 0.033139575 1.0833223 -1.5992422 -1.3084692 -1.9607445 0.76263726 1.7482817 -0.49211562 1.46176 0.13363323 1.6575344 1.3610038 2.8267324 -1.0580647 -2.1498327 -1.6339725 -0.14634211 -1.6623994 2.7403011 3.9704206 -0.26679236 -0.054103345 2.8831396 -0.06096804 -2.5742753 1.1952038 2.2630668 0.64096147 0.23161143 -1.0689739 5.376947 -0.41620952 -0.6344626 -0.44095135 -0.42718232 3.3373818 3.8988256 -3.428053 0.5840263 1.5498724 0.43312728 0.61942416 0.04029698 0.48134848 -3.4107358 -1.1005465 0.80897796 0.41969526 3.7322009 1.2669338 1.9967326 0.15408638 -4.105885 1.5286028 -0.11154944 -2.761091 0.6589761 -3.5451272 3.0896113 0.8822336 -2.2717052 1.5574403 -0.24610785 2.647071 1.121206 0.45532694 0.21526468 -0.55068105 3.2211504 2.935175 -0.4143908 -4.166096 2.7392287 -0.4375386 -2.8677323 1.2459905 0.93073905 -0.72271556 -2.4548905 1.2433577 1.6408504 2.5729554 3.6551528 4.2326293 0.45024592 -0.27852026 -2.5613058 0.96001065 1.6019757 1.430767 -0.1840706 -1.8055751 -3.140978 -0.13331145 1.4071269 2.5044167 -0.19830084 -0.6819422 1.351492 1.115541 2.1369846 2.173705 0.3494712 -0.90723974 -0.19540125 0.13580829 1.6576247 -0.48088878 -3.386194 -2.1167088 1.1809723 0.36917034 -0.016917616 1.4712944 -1.5876081 2.1071723 -3.9669368 -0.7047044 0.08997178 1.1940422 -2.507796 0.8439187 0.24426955 1.8399007 -1.6823924 -0.8912807 2.0029898 -0.6813378 2.4352636 -1.1871642 -0.8105879 -0.09755501 1.89247 0.40478557 -0.6024601 -1.0155286 2.7926598 -1.3734459 -0.49360266 1.5182155 -1.6937063 0.010722816 3.2473097 1.6588001 -1.2467929 1.9410121 -1.2695556 -0.12928528 2.653109 -2.0786517 0.65001696 -0.53194207 1.6178901 -2.4340527 1.019117 -0.8797672 -0.4010626 1.6863468 0.3802119 0.056827947 2.770446 -1.8348637 -0.3803578 1.0402732 2.520757 3.2230475 2.7636373 0.601754 1.2358525 -1.3674126 -1.8900799 -0.9315788 -1.7815311 -0.026426822 -1.2288436 -0.5976216 3.0003142 -0.38521138 0.71638983 -0.4446756 1.2840039 -0.5341517 5.243307 0.5459206 2.3419397 -2.5955503 -0.9029747 -3.1265333 -1.0706794 -0.12353602 3.565753 0.95757264	(R)-malate(2-) is an optically active form of malate having (R)-configuration. It is a conjugate base of a (R)-malic acid. It is an enantiomer of a (S)-malate(2-).
71464665	-1.504861 5.8345304 -0.8167035 -9.035658 -2.0044823 -10.477066 -2.0418327 3.7467961 -6.012255 0.8234491 5.1440187 -9.046451 0.77125007 -0.45200494 -0.86081946 -5.1282043 -0.5235063 -1.0833374 -9.408518 5.6368365 -9.420073 -5.276294 -2.558724 -8.233101 -3.3290215 1.3143336 3.372117 4.9187727 -4.182274 -7.9761543 -0.66957134 -3.9995584 1.5762633 6.8405957 2.596881 6.5151086 0.36877382 4.1861587 0.021570988 9.478148 -3.7392888 1.0950346 -0.70016515 -2.7878027 -10.545332 -1.3771701 2.9581103 1.55928 -3.5160117 6.52767 7.8038244 3.4275787 0.20738517 5.5249333 3.5261126 -0.45988557 3.5792496 -0.47207156 -1.9996042 -2.2831998 -1.104308 -5.052789 6.683498 6.219759 -6.231429 5.6936173 4.4234796 2.801041 0.022583023 1.601299 0.18011159 8.228107 -8.233226 -0.39567286 -4.1886415 -1.1348175 -5.275135 1.4887159 1.6123885 9.105158 -6.0451055 -4.6080027 -1.6890604 5.740585 3.5542998 -4.559462 0.834443 3.6756322 7.582248 -0.13543594 -1.4739714 -2.675591 -1.4133426 4.9441257 -0.7985243 3.039258 0.22581233 0.04866406 -7.7609286 1.5173408 1.6030227 0.6969372 -4.8396792 -5.429693 0.6655215 -2.9103968 -3.5605187 -1.3606803 -0.8306407 5.021964 -4.9873857 -7.3137903 -8.29885 0.22908834 2.117024 -3.1705055 4.7158027 6.2232585 2.2312572 6.945017 1.9614863 -0.53246754 -6.3588686 -0.82783955 6.5600886 -8.244386 9.737845 11.39003 -0.33295274 0.3078938 11.740212 1.3083181 -8.304576 5.5052195 7.225861 -0.7293272 -4.324039 -2.601338 11.779217 -0.26545167 -2.6669986 -1.9394001 1.3748719 7.059188 12.089988 -12.79084 -2.4778163 3.7608407 -6.9537997 0.9141158 5.364087 -4.533541 -9.991745 3.919635 -0.7839572 -0.19749841 6.6936846 3.5005803 6.695613 -5.966224 -8.368156 0.14512654 -3.5906 -7.3124714 2.6791234 -7.004948 14.2409315 4.3921003 -4.5524063 -0.6204604 -2.762606 4.8050923 4.2502484 1.5722592 -0.057584673 -5.3991747 13.395438 8.087366 -12.570261 -12.565578 9.386378 -2.364593 -7.117245 3.8582466 7.74954 4.65585 -5.8606644 2.764489 2.6575162 5.5858808 9.687721 5.424275 2.7348359 -7.468245 -3.4014595 -0.5854327 4.615191 3.9909072 1.6503469 -2.6609683 -5.1491985 -5.532454 2.020122 5.3614063 -1.0977596 -1.9110179 6.032578 1.9795843 7.0166826 4.7664766 2.2313685 3.0470684 0.79420805 -0.15431625 4.803236 3.5180733 -8.626121 0.8274123 4.787131 -0.5574953 0.15727817 -0.17504996 -6.9141803 2.1673973 -11.81771 1.6727343 -0.36195725 2.7040403 -6.88094 4.107112 1.3602505 6.860831 -6.3725433 -4.356786 2.2889545 2.0966642 2.8123114 -0.33452466 -1.0236661 0.21269235 2.0321462 0.018999128 -1.2050511 -0.5816419 1.4645383 -5.4923677 -0.61088955 -1.625253 -6.8621006 2.4009748 7.311294 5.334911 -0.45186687 2.8347695 -4.8513227 0.5132605 8.680601 -3.5354028 2.2506323 -2.0951512 0.3207885 -6.3325324 -3.83033 2.112728 -0.94721305 0.9429005 2.8848133 3.0554755 5.6545644 -2.611186 -1.5668958 -0.8351496 3.3370266 7.0888195 10.40362 -3.3726165 -0.07882929 3.2408562 -3.4932551 -2.003588 -8.24812 -1.8096056 -1.7324886 5.9218163 7.900688 -1.0788941 2.5625238 1.3653563 5.600732 -2.0912304 11.155367 -1.3028257 7.127939 -5.852679 -2.3410006 -8.081865 0.6041509 0.24985787 4.4200997 4.3456917	Glu-Phe-Val is a tripeptide composed of L-glutamic acid, L-phenylalanine and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-phenylalanine and a L-valine.
46878400	3.5251315 13.265184 2.8911743 -1.1772285 0.8542173 -17.83049 -0.21871097 6.2367167 11.374303 3.523965 6.6509204 -6.933682 -5.5843267 12.55246 2.3115637 -3.592494 5.472682 -1.0141257 -21.902447 10.596091 -9.07295 -13.714271 -12.500825 -3.8386202 -10.914839 0.7781646 -1.8046006 9.265588 -2.30987 -7.863635 0.36062717 -2.1532094 3.3745697 7.282443 15.546176 1.1452487 0.38956377 9.236042 -2.880856 -2.5470755 -9.187646 4.8304 0.5525756 -5.10589 -6.350264 1.2722074 3.3158398 2.1957085 -2.2176816 6.3187547 13.013293 -5.1253076 6.3328724 3.6188354 9.920377 -1.3303624 -4.8436217 1.0193235 -8.508792 -2.934328 3.8111653 -5.3544683 2.0138545 9.089875 -3.4416983 0.31593204 3.513564 4.318219 3.7243447 -5.513485 0.5118905 4.468041 -9.775724 4.532492 0.696179 -1.9041628 -13.520099 11.608561 2.344463 4.40464 -4.8029985 -8.813238 -0.80916303 2.0886865 -1.2838082 -2.8383627 11.020054 4.75152 10.1768465 -6.4503207 -0.37222433 -1.4552095 0.9758175 0.57831407 -7.2630415 0.8334788 9.035927 0.45169178 1.6406875 -0.94950396 6.3112617 1.8420758 -12.863897 -1.2413077 6.5135517 0.33443576 2.8436785 -4.1897902 2.0754194 10.956746 -9.393211 -1.2663355 0.34320343 -1.5068358 17.213654 -2.8919811 -2.254661 -2.5322733 10.481133 7.1859884 10.6403885 0.26017845 -18.335844 -2.3787909 8.181842 -17.778921 16.161308 10.365225 -2.9496744 11.681706 2.239181 2.36193 -13.275622 11.422257 22.01616 4.9737916 11.141681 -0.2687233 14.8532715 13.417007 -0.30964792 -1.6971341 2.2537851 5.063422 19.505033 -7.348205 -4.321627 17.804205 -11.014037 0.51178634 10.02049 4.1261134 -16.5879 -1.2504059 -0.85494244 6.5367546 14.673377 10.583797 13.076156 -6.414908 -9.518171 1.5690157 -14.07165 -3.9507606 3.8916852 -7.226841 25.116476 5.7930923 -12.748219 -2.206342 8.059079 9.836792 7.965538 -6.443993 -2.5942373 -3.0916836 13.60985 5.948526 3.2104692 2.9265 -7.4578304 1.2361375 -10.30845 -1.5971048 4.273941 -3.8917012 1.2102172 -3.2940533 1.4231219 -4.6960173 8.909859 7.0390534 2.8189812 1.42815 -3.106206 5.106979 5.430417 -3.2649155 -4.2825437 0.84445494 -4.217179 -5.621164 6.309691 12.897021 8.66404 3.9860294 1.772531 -1.7630755 6.0136085 10.231968 3.0613778 -1.8240204 -6.0601673 -0.64403224 -3.5566993 4.6014123 0.12823208 3.9429681 6.610269 -2.4180892 -3.1025558 -9.421471 -3.6142886 4.0323505 -5.056488 -10.545489 -6.297589 -1.8057206 3.276827 -2.562788 0.70890933 5.3111777 2.2899768 2.6490388 -3.8963122 -2.4887538 9.524636 -1.07758 -8.074269 -5.4039173 1.6743155 -5.4412384 -6.302008 -2.8938172 8.565897 -1.35655 1.3288532 -3.0332386 -1.4260522 -2.679428 5.940305 4.119393 -0.21353275 3.4173636 2.553291 8.557739 -0.58108723 -13.361555 -4.3254113 1.9033185 -5.2558956 -3.3923998 -0.3618258 -0.06846362 2.2664616 -5.4797983 2.6825743 1.5819316 4.0389323 -2.9305277 2.9996557 2.233156 3.1354442 -0.8348356 14.916089 10.481997 2.4715862 -7.145192 0.9044606 4.919676 1.2990924 -9.153249 -6.734088 1.668661 7.2630243 -9.941208 -4.583071 -7.0409274 8.378106 2.0361836 3.6742945 -4.3287973 16.912971 -4.0345573 2.9466186 -10.755085 -4.651621 -1.5424176 5.901867 6.8775854	UDP-D-apiose(2-) is dianion of UDP-D-apiose arising from deprotonation of both OH groups of the diphosphate. It is a conjugate base of an UDP-D-apiose.
10140	6.171262 6.6833277 -1.2520318 -5.4656777 -3.737907 -10.2279 -4.150482 2.815076 2.145898 9.597097 5.306441 -8.54116 -2.2190483 7.5999312 1.3807507 0.43148553 11.046629 -3.7416866 -14.038942 7.8893313 -9.034819 -12.91423 -8.999171 -5.486453 -10.213711 5.413577 5.499829 15.792173 -1.8078239 -9.569545 0.49852705 1.014446 -0.8454788 10.240657 13.234391 1.3235385 -2.5990946 8.337921 -5.646824 3.2912104 -9.263641 0.58560187 9.3279915 -0.4532369 -6.439981 -1.9391618 2.5650284 1.0711962 -2.2522683 9.626136 6.76704 -3.9197478 8.27617 -0.61508685 6.4293494 4.677678 0.8360096 7.587674 -1.638155 -2.4451406 7.5739574 -8.840992 -0.04215774 13.094919 -5.802149 -3.193106 4.2273674 6.5215445 2.4634302 -6.1115117 -4.3928046 5.981278 -10.213088 2.2843595 2.8897374 -6.769252 -6.9690146 8.025941 3.694778 4.738774 -5.9374857 -4.708851 -2.928501 10.0180855 3.5850115 -9.264102 5.9629135 -2.4596148 13.434253 -5.236228 4.597384 -0.5135765 -2.1458828 3.987228 -2.9870896 4.7675247 1.3553303 0.38170755 -4.4521246 -3.7439783 3.4210927 -6.2293563 -11.514127 -0.746511 7.6955724 4.7409744 -10.26533 -6.2730346 -6.192718 10.697704 -11.613484 2.2274625 5.6821094 -0.6863718 8.396527 -8.6262865 -0.5938124 2.8326075 6.8015513 9.620653 5.9364905 2.5394614 -7.1063557 -2.5865793 7.341386 -13.994433 13.196677 7.239379 -8.129194 9.460413 5.904395 3.2086022 -11.320708 5.451194 11.777658 0.611491 6.152469 3.2149127 13.678166 8.779994 -7.2538166 0.8875728 2.4104366 6.201531 5.8772273 -6.820179 -8.863859 9.092855 -8.446015 1.3954018 0.16920255 -1.8543822 -9.1995945 2.2776752 3.6591547 -2.2091064 11.992485 7.556215 11.26949 -4.700095 -14.231854 0.78980905 -8.64486 -5.4503837 -10.9216385 -4.4735646 14.6688795 5.317225 -10.309821 -3.1021829 -0.9230996 5.9254127 3.079149 3.1813486 -3.2451632 -3.4595613 5.821208 13.892165 -5.2562494 -0.4130384 -1.429466 4.867989 -9.01703 2.7930295 6.533079 1.6433386 -0.998736 -3.3918266 4.168381 5.762207 10.008458 9.51182 4.6732917 -7.14833 1.8270223 4.9174256 7.507909 3.4313703 3.967167 4.2669344 2.5789912 1.8376963 7.2975435 9.539372 4.3246717 3.041519 4.169785 0.28957853 3.4015555 7.9587407 2.4279594 -1.0529386 -7.3510737 -6.9936576 1.678561 4.5735006 -1.3826722 -4.3285403 0.87481934 -1.9144785 3.132624 -4.990308 -5.0771103 3.9564831 -2.6972086 -8.136231 -7.360928 3.8241794 -1.905869 6.755789 1.9598726 -1.0378702 0.26813713 0.10926804 1.5601606 4.2106237 8.10195 1.0054575 -2.4751327 -8.29554 -5.852313 -0.95014685 -4.6558633 2.9927886 -2.5743382 -1.5460136 -1.8536297 3.0109637 -3.784316 -5.933235 7.519292 1.6197124 -4.976265 4.194359 0.5493564 8.074385 7.9006267 -6.5206227 -1.7841501 3.1944742 -5.6852875 -1.9524845 -3.7517495 1.1714715 -3.390229 -3.1687381 3.5049953 -2.3490145 7.880119 -2.888135 -3.117624 -1.2966949 -0.8066203 5.5302825 11.92892 1.5622352 -2.3514209 -4.3977427 -2.4230328 -5.849969 -8.045047 -2.9764569 3.6039765 -0.37824863 3.1514344 -9.813575 -11.855527 -3.0187616 12.04228 2.6842146 5.3830085 -5.094212 16.949533 -0.106988624 -4.913282 -16.213379 2.9230518 -2.3538172 5.8399386 6.4577227	Glycocholic acid is a bile acid glycine conjugate having cholic acid as the bile acid component. It has a role as a human metabolite. It derives from a cholic acid and a glycochenodeoxycholic acid. It is a conjugate acid of a glycocholate.
5460892	0.28677452 1.1316398 0.5717159 -1.8218848 0.5420875 -3.7862084 -0.8648231 0.9413402 -1.8291695 1.7759174 1.7662165 -3.7270932 0.22792827 -0.026101023 -0.8926274 -1.3649975 -1.2629181 -1.5120736 -3.4914458 1.8444928 -3.885927 -2.9546912 -2.8272932 -4.0525823 -1.0960364 3.1141224 0.5569994 2.4593046 -1.686002 -3.7901747 -1.2533095 -2.0874424 0.31120563 3.2084804 2.7495873 0.8857565 -2.8810232 2.765405 0.59996057 4.186603 -0.60845906 -1.5599166 0.43340924 1.448914 -3.0182343 0.29875034 0.14846331 0.34020874 -1.367421 1.415516 2.5617135 -0.47589996 1.001186 2.069334 2.5670264 -0.7531136 1.6728094 -0.1810932 -0.91407526 -1.0790514 -1.4759712 -2.6131058 2.1499813 3.9665475 -1.8054473 1.1779103 0.45308894 1.0902556 -1.4186282 0.2002573 0.8848828 1.7819326 -3.030046 -0.65199924 -2.1669033 -0.36353365 -1.543806 -0.9505133 -0.8082063 0.9864945 -3.0245576 -0.7085517 -0.9311271 1.9073261 1.2490187 -1.6149495 -0.65678465 1.9845462 0.36353368 0.7004456 -1.1465544 1.7866061 -0.28737098 1.49755 -1.3095045 0.2682534 -0.16437791 -1.0749705 -0.32183868 1.0380992 1.2163353 1.84218 -0.09625253 -0.35373554 -1.5573164 -0.840032 0.5564658 0.27878255 -0.4587133 2.1778412 -1.1717552 -1.2189277 -2.9688816 0.14700326 0.10400756 -1.4484291 1.7776221 0.30319712 2.7246134 1.9809968 1.2426436 0.7074455 -1.8527964 -0.59390295 0.49752852 -1.9727272 3.746797 2.661066 -0.4853405 -0.15632243 3.676291 0.011691795 -1.6406813 2.6938343 1.1114852 0.09879742 -0.4715271 0.4378147 4.3145604 0.11297266 -0.2966931 -0.0889016 0.8264096 3.3565767 4.3562584 -2.161917 -0.6597707 2.795448 -1.6874338 0.8929392 -0.17699572 0.52377766 -2.3781788 0.25710922 -0.3162779 -0.1771088 1.2198167 1.8220923 2.2591765 -1.0519333 -3.8212912 1.1305544 -0.6334959 -3.2514102 0.84244573 -2.8108158 2.6414642 2.7235994 -1.9273343 1.0580194 -0.7575275 1.7078894 -0.26153076 0.4828697 0.5590182 -1.543051 4.70572 2.309038 -2.2125082 -5.013341 2.9145489 -0.5331324 -1.5441173 -0.1303432 2.3409348 1.1081882 -2.3432167 -1.1997317 2.0720007 2.2815259 3.1305182 3.0894794 0.30643263 -2.0975378 -2.402659 1.2044147 -0.43507698 0.8597907 1.4442961 -1.7983328 -2.8565595 -1.4837533 0.8803692 1.7027371 -0.7390846 -0.81102246 1.5860335 0.3225121 2.012535 0.7112768 -1.2166095 0.088194385 -0.046799988 -0.051627696 1.9601097 1.3553203 -2.7484877 -0.004988879 1.3754656 0.21065858 -0.70726836 1.2081963 -1.61506 1.431803 -5.907139 -0.020920295 -0.99553585 -0.6670957 -2.616101 1.7490405 0.44944185 2.5529115 -2.634008 -1.8828375 1.1420826 0.5340272 2.437916 -0.8267999 0.8377213 0.08602704 1.9911683 0.5911703 0.9491826 -1.0046724 0.5021482 -1.6255286 1.1998166 -0.65033346 -1.6718569 0.5289341 2.3308697 0.7975987 -0.7411637 1.5424898 -0.9297703 0.4017006 3.2015593 -3.8852575 0.12635835 -0.22823319 1.3869703 -1.855153 -1.6113982 -1.5834872 1.5658785 1.3650783 2.8155322 0.6924418 4.0214972 -0.68840784 -1.2957832 -0.4940898 3.4344697 3.363424 3.0464306 -0.5522359 1.1293266 -0.70498127 -0.83296525 -2.4739728 -1.8941054 -1.8610299 -1.8756697 0.54457283 3.0396662 -0.025579683 0.87279844 0.4504394 1.6792213 0.022807203 5.73121 0.9835895 1.8271835 -1.8812912 -0.46766716 -2.8226874 -0.20974892 1.0229465 2.270152 0.3776608	L-methioninate is the L-enantiomer of methioninate. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate base of a L-methionine. It is an enantiomer of a D-methioninate.
17747875	1.1724708 5.3130183 -3.433017 -2.1281643 -0.26286268 -2.9357576 -4.9381227 1.8156772 1.0082729 1.5373887 3.2018697 -4.9388127 -0.7380125 4.3703356 0.57670426 -0.79324484 3.1747344 -0.7824534 -7.8504305 3.3099997 -3.1920376 -2.978347 -2.5211499 -3.1038828 -2.8065557 -0.6785559 -1.10234 4.8756804 0.37190276 -2.8470376 0.68314624 1.1827621 3.0307732 5.8825364 4.1834874 2.3755505 0.23078398 1.5963624 2.7658641 -1.7601 -2.7281744 1.3461668 1.0460157 -2.5329206 -2.6599374 -0.9663925 3.0596905 -2.088784 -0.58901787 2.4339557 3.1415954 -0.15779817 2.10388 3.3310125 1.1699729 2.1242857 -1.5508097 -1.4239975 -2.6965086 -2.005923 0.56730306 -1.2154083 0.87984127 3.1543818 -3.3308742 0.5007618 1.363266 2.6460707 -0.8640425 2.9651978 0.87281775 1.4728851 -3.6257885 -2.4525115 -1.1324005 -0.43736586 -1.7388917 4.7136602 4.5802703 4.194831 -1.1612711 -3.6299436 0.38593894 2.4784622 0.1488313 -1.6299826 -0.43209347 0.6763603 4.232855 -3.219594 -0.98003685 -3.1249804 -0.49218085 0.6991783 -1.1524112 1.418809 -0.7242028 -1.2121607 -2.5730674 0.27008685 1.9513034 -3.502742 -5.4978604 -0.69694066 2.5729313 0.16462238 -0.21716434 -0.1769296 -1.5386506 2.1203182 -2.1473274 -0.88899714 -0.84020525 -2.7434301 4.780635 -3.1027746 2.0023081 1.8225363 3.3524399 4.2046432 2.0229943 -2.157302 -4.9917884 -1.1155226 3.7015004 -1.7343724 7.382708 1.9298724 -2.2497656 2.4342737 2.5801504 1.0669498 -7.2818465 3.3451164 7.389098 1.5877537 1.4095293 -0.008163199 5.5767903 4.1536813 -0.32032812 -2.463276 -1.2749536 3.1376972 2.9145715 -3.2337396 -4.0716004 5.517407 -5.6701293 0.19630106 2.9269154 -0.33984864 -6.2366176 0.33766076 0.27598852 -0.2459825 5.8941264 1.6133987 0.44041812 -3.697668 -1.6568546 -1.8455381 -4.6367817 -1.4543 -0.07114804 -6.1131697 8.777073 2.2885294 -0.8898841 -0.8688046 -1.5401341 -2.292353 5.4420753 -2.5181217 1.222232 -1.2303139 1.406024 -0.05204037 0.8274659 1.4714143 1.3287971 -0.9972693 -1.0473653 -1.820624 4.261553 0.029564291 -2.2792566 0.6829391 1.1330357 -0.45050755 6.7230263 0.8977375 0.17698765 -1.1746612 -2.8207316 -0.32064903 0.20509341 -3.3232086 0.49359515 -1.4065039 1.9852092 -2.9258463 1.9930165 3.3959756 0.85686284 2.1284904 0.78101504 -2.149125 4.254016 2.3829825 -1.8498006 4.854131 2.1283123 3.0808563 4.3683305 2.4584644 -0.25148383 0.44339132 -0.9605295 0.33463794 2.4364853 -7.408993 -3.7614617 1.1741763 -3.3069568 -1.6648124 1.3658931 -5.487362 1.0189662 -1.4328523 -0.20397508 3.283544 0.9786288 -1.387001 -0.3645349 2.3235304 1.9843622 0.33463323 1.332593 0.4713652 0.076593965 -5.582867 -2.7157168 2.1515183 -2.0443685 -2.0679157 2.7693439 1.4881569 -1.4056445 -1.260758 2.5835953 1.1083816 2.3954215 1.2444192 -1.4099636 2.4740193 3.3081138 -4.3915887 1.681507 -3.570632 -1.8311992 -1.481896 -3.187237 2.6350574 -3.8759556 -0.8537 -0.4866945 1.2741293 1.3182608 1.6806326 -0.25252312 1.1681087 1.8560004 4.0001535 6.4958687 -3.8081064 1.7544615 -0.04267758 -2.4199505 -1.5175463 -3.1148837 -3.1013901 0.8356359 2.0156662 0.09654915 -3.1730492 -0.39860788 -1.2060503 0.7651279 -3.0732734 1.3437597 -1.4145211 3.5926673 -2.5613809 0.9105074 -4.530215 1.7432815 1.4990528 -1.3389244 1.6400065	Aminocyclopyrachlor is an organochlorine herbicide, the structure of which is that of pyrimidine-4-carboxylic acid substituted at positions 2, 5 and 6 by cyclopropyl, chloro and amino groups respectively. It has a role as a herbicide and a synthetic auxin. It is a member of pyrimidines, a member of cyclopropanes and an organochlorine pesticide. It contains a primary amino group. It is a conjugate acid of an aminocyclopyrachlor(1-).
25202983	1.7683403 8.15044 2.9775722 -3.1053324 0.31706953 -6.6870894 -0.7483183 2.965444 1.009097 2.216605 5.1333823 -3.2246547 -2.4744473 0.39526948 0.17866015 -0.93887067 -0.009935703 0.1315256 -8.46417 3.8242567 -5.5339975 -4.834328 -3.1535215 -4.0073094 -4.2815323 1.0946122 0.69931537 3.2120855 -2.278077 -4.0500445 0.5132689 -2.750079 -3.1387768 3.344299 5.8081365 3.660131 -0.5224681 5.952418 -1.9274793 -0.0021455735 -3.0738406 -0.45972294 -1.9633586 -3.517498 -3.9088197 1.3316753 1.2343537 2.3899753 -0.94960344 3.9552197 5.3874125 1.2539647 3.3572001 1.224554 4.2281184 -2.4963095 1.5349567 1.7146882 -3.3048754 -4.0206256 1.1838729 -5.512088 4.955829 5.403622 0.2867563 -0.436584 3.9211247 -1.9805689 2.0706127 0.82797056 -0.004315555 3.4541736 -3.543439 1.7775325 -2.0805259 0.9989038 -3.9083304 3.6764634 1.3618913 2.5835512 -3.1278005 -2.0968966 0.21700244 0.6287123 0.8625501 -1.5409985 5.8232093 4.886971 7.7324777 -1.1005263 -0.75396174 -0.44781578 0.5323155 -1.1097536 -1.1346889 2.7246876 2.743164 -0.05743146 1.6609632 1.2129669 4.9083495 2.2923663 -4.019421 -2.7637854 -1.8253082 -1.7370768 -1.3617468 2.1065395 1.1783682 3.3969603 -3.2547786 -2.782587 -3.5809207 -0.9882501 5.0123453 0.07691407 -4.2076693 0.7814212 3.0624053 2.0575554 5.063354 1.9303907 -7.8870726 -0.23811442 2.333593 -5.3973007 5.8061366 6.8794866 -1.5989685 4.066006 3.2742374 0.87327075 -4.6107616 3.9927487 6.8164225 -0.72634655 1.3727789 0.83612716 9.164671 1.5201113 -3.1458402 -1.6207626 -0.6021561 3.4088204 9.153509 -7.3571076 0.28347826 8.095615 -4.7806 2.0494666 3.6268005 1.5842805 -6.6953053 0.35412288 -0.44470206 2.436029 5.4474564 7.587285 7.3883133 -1.875317 -4.718556 0.06164816 -4.0577807 -2.7563949 4.1528883 -1.7724994 8.189473 0.5519625 -4.7510805 3.4806843 3.2309551 5.620924 2.4957364 -3.0188587 -2.8035326 -0.7016505 9.053093 5.2300715 -0.5522651 -4.875415 -1.7666698 0.15845144 -4.4379597 0.7540482 2.3388307 0.7892318 1.9769611 0.7092488 2.8818047 1.6900194 2.2618322 6.653825 -0.5205433 0.26446936 -0.7969367 1.5303073 2.4430094 0.9564834 -1.6537217 -0.24983099 -2.8980114 -1.2506245 3.333942 4.760327 3.5760257 -0.32989362 -1.3084974 -0.8241524 1.355437 3.5696514 1.072995 -1.109552 -1.2405066 -0.9395745 -3.6312 1.6607324 -1.7433295 1.4450116 7.2043023 -2.4644837 -1.8107593 0.75029266 0.018125027 4.147647 -6.937484 -2.7513084 -2.8288183 2.5792394 -1.2207959 1.8214409 1.1044316 3.5859482 -1.1110783 -2.2915668 1.8811611 -2.365016 5.508432 -0.21422021 -4.5007076 -2.1979885 1.5914307 -0.58192974 1.964271 -4.0896645 7.8458385 1.1353692 -2.4991798 -0.84336174 0.3668349 2.7804058 3.0711355 2.1932104 1.084188 0.33368587 0.82323885 -1.7043405 1.9256167 -5.859203 -1.9371804 1.1949272 1.0683613 -2.7410612 2.3809884 -1.7702339 3.9452565 -1.2202089 1.593904 -0.8053742 3.9004521 -4.045017 0.758909 1.840702 -0.59736276 -3.1294613 7.5335975 8.066389 -0.74401057 -6.812696 2.3379784 1.4475186 1.3571634 -1.5741992 -2.3723712 -0.27797788 6.6072536 -2.8588018 0.058968138 -0.57488674 3.6058798 -0.2246455 3.8020177 -1.0179408 5.938726 -4.3931193 1.9877807 -5.7601814 -3.9337957 0.97455096 3.142305 3.9896626	Glycerophosphoglycerol(1-) is an organophosphate oxoanion that is the conjugate base of glycerophosphoglycerol; major species at pH 7.3. It is a conjugate base of a glycerophosphoglycerol.
25172310	6.769398 5.700319 -3.215631 -4.5463448 -5.1261497 -6.92296 -4.0376954 0.59510756 0.4543845 8.463104 6.8830285 -9.784472 -1.5203596 9.481363 -0.077497885 0.009263933 8.824657 -2.2119932 -8.995042 6.570623 -10.108643 -8.656982 -9.647129 -3.9524758 -9.95245 3.424864 1.8251327 17.820614 -2.2627654 -6.687303 1.7975513 1.6815639 -1.8340809 8.293016 12.451743 1.137942 -2.7715335 5.1495667 -6.592253 2.69431 -5.5181932 0.6690125 10.663295 -1.0888453 -4.3201494 -3.337892 3.7815702 -1.1369538 -2.6831644 6.72708 6.447998 -3.0312002 4.6159854 0.003332466 2.7561522 5.911566 1.8880948 6.3116875 -0.7771711 -0.6276522 4.38572 -9.586838 -1.7385918 12.59238 -4.0344253 -0.76748645 4.103723 5.192922 3.6901708 -3.4749854 -5.1500835 3.5214186 -5.871039 -1.2308652 3.9621916 -6.4945226 -2.9736624 10.482048 4.5912933 5.499077 -5.060239 -1.6303064 -1.3510016 9.731531 3.6772466 -9.488452 4.1312337 -3.6578875 15.608732 -6.4024177 4.9534097 -2.0019882 -3.5496738 2.573032 -3.8311002 6.747613 -2.8164213 0.9535012 -4.6258945 -0.34154394 1.211008 -8.682467 -9.99918 0.31780154 4.5826716 4.9402294 -9.929541 -7.0679526 -7.4033575 9.968528 -9.349514 1.4857274 3.5770557 0.08746133 6.2514834 -6.544489 -0.19787674 0.70551264 6.7852993 10.493742 4.230907 4.69265 -4.989071 -2.9800727 6.9116797 -11.830191 12.497931 6.849898 -5.595303 7.66247 7.628827 0.761485 -10.934442 2.0765047 8.890933 1.3972945 6.561182 6.081324 11.457742 5.934082 -7.510943 1.2134975 0.8542026 7.006366 0.6724481 -6.9287076 -7.2419224 6.5634446 -4.9314356 0.32714823 -4.899589 -3.4129732 -7.9537797 3.7693484 5.2438054 -3.6996648 6.6839213 4.811073 7.032247 -2.9720008 -8.41903 2.3629487 -7.4443364 -6.73882 -12.130522 -4.4238186 9.673483 3.1311085 -5.072976 -2.5467563 -2.756247 5.190247 1.153082 2.3331642 -4.4852667 -4.61939 2.050664 11.020991 -5.9486585 -1.5540419 -0.4615049 6.393362 -7.9275465 0.92751354 7.5024586 2.3003752 -1.1815792 -0.019697547 4.782831 6.2692018 8.10411 9.781858 5.560164 -8.610961 1.4961092 2.1414366 7.145864 2.1413643 3.3093753 3.4846668 2.1008644 1.5418875 7.151383 8.857112 4.752719 5.045416 4.4562025 -0.4628859 2.655541 6.5616803 -0.20207576 -3.1998084 -5.3971744 -6.7998033 2.416431 3.0589874 0.11235219 -5.4524565 0.15375634 0.56593573 4.277287 -5.1653214 -5.8927183 1.4876571 -2.7917714 -6.507799 -5.4769154 1.7328119 -3.4350805 8.206833 -0.34987935 -0.8179984 2.9881995 -1.336781 3.68895 3.4046228 5.1279073 1.0586169 -0.112594664 -8.026943 -6.932564 -2.2591217 -3.7794507 2.0336459 -5.5852394 -0.94807506 -1.1978031 4.5860777 -4.023232 -5.348347 5.314937 1.2285756 -1.7335106 4.562221 -1.7300497 7.3971524 7.375928 -4.691927 0.48781884 3.1591969 -5.806663 0.90886533 -5.3558764 0.4080264 -5.069583 -2.613126 2.6684382 -3.3494654 6.8395963 -1.6474183 -2.3862183 -3.8243904 -3.627908 7.6833506 9.539894 -1.5603 -1.2852838 -2.8573058 -2.6621308 -9.343169 -12.0613985 -3.8007517 0.701918 1.5664141 2.8468049 -8.006125 -12.295466 -2.4664798 11.757312 4.8228965 4.8642426 -1.5044632 12.89113 -2.2940354 -5.1935353 -13.687045 1.5501136 -3.9847035 1.9302409 6.054958	(5alpha,25S)-3-oxocholestan-26-oic acid is a (5alpha)-3-oxocholestan-26-oic acid that has S configuration at position 25 (the carbon attached to the carboxy group). It is a conjugate acid of a (25S)-dafachronate.
101010	2.4649148 2.1071365 -1.106281 -0.5632359 -0.3207065 -0.050065756 -2.220407 0.005174266 -1.2058699 2.1655664 1.4810547 -2.2023396 -1.2510729 2.377121 -0.3419941 -0.4329785 1.7561188 0.19943023 -2.795103 1.4803927 -2.2438996 -2.481332 -2.14915 -1.168981 -2.6014237 1.3745825 -1.1843446 3.4670527 -0.23816139 -2.8842518 1.8530709 -0.07919191 -0.17288056 2.8961408 4.3695645 -0.8560131 -1.7421774 2.0380461 -1.7950786 -0.50416964 -2.3261929 0.58533204 2.7470915 0.16863154 -1.689282 -0.70529383 1.5662905 -0.79543024 0.13719459 1.7047414 1.3537395 -0.47187015 1.9652238 0.47920942 -0.050767362 1.1109928 0.58970237 0.6185276 -1.1533142 -0.7965888 1.4820863 -3.1733665 0.831086 4.7195616 0.19643351 -0.6202514 0.67751944 0.8580186 1.0580022 -2.3542736 -1.5081943 0.95786726 -2.6763961 -0.8884968 0.7504769 -1.8901258 -1.7970033 4.019786 1.1901984 0.3438424 -2.0258563 -1.2516606 0.01532881 3.2044454 1.1556427 -1.456094 1.7941731 -1.3447851 5.407624 -2.751578 -0.35325903 -0.042842418 -0.3177532 -0.17029764 -1.8939625 1.8030673 -0.15385067 -0.3316902 1.197618 0.029471405 1.9480691 -2.6857333 -2.3334942 -0.29996657 1.6486214 1.7517654 -0.59830654 -1.3570391 -0.9227464 3.8382115 -2.0709836 0.6952776 -1.1310583 -1.0958192 2.4620593 -1.7766953 0.2170418 0.852924 1.8479371 2.4230278 1.5784066 0.5059509 -1.3318069 0.011691693 2.3825762 -5.109223 4.6368594 2.4154139 -0.755044 2.958684 1.8065072 -0.64405733 -4.313818 3.1465557 3.564496 -0.26933485 2.4809415 0.96526974 2.9835727 2.2756383 -1.1459947 0.7085751 0.10729158 1.3877116 2.0863497 -1.6914058 -2.410768 4.874411 -2.7354236 0.7507185 -0.5339226 0.051184252 -1.2284306 0.89820045 -0.7527197 -0.8245494 2.342865 2.5343056 3.7640004 -2.741502 -3.2306898 -0.5569643 -3.3225079 -1.3337986 -0.32361037 -1.1694375 4.3606796 2.620619 -1.5171095 0.73531914 0.74245465 2.7822099 0.8394851 0.6731676 -1.4517806 -0.524524 1.5359869 2.946376 -1.7151139 -1.3264062 -0.73806655 1.1661146 -1.9570129 -0.059113145 2.024059 0.22234026 0.67795646 -0.446563 0.8984409 0.81482905 2.5588446 2.6221726 1.1213988 0.07240004 0.78242767 0.17915219 0.9023366 0.8983332 1.0905789 1.0803994 0.6092206 -0.073719375 1.4672688 3.0719671 1.0720692 0.44317836 0.014993183 -0.50457495 -0.8850809 1.3868737 0.25882664 -1.0972441 0.6281153 -1.5580978 1.0951252 1.476994 0.09622842 -1.6704929 -1.0460366 -0.58667177 1.5827261 -1.224739 -1.1374898 0.011611432 -2.428923 -0.7562569 -2.0388942 -0.8507034 -1.5078439 0.37340122 0.18560831 -0.49301082 0.9912563 -0.35517317 0.30673322 0.82647294 1.0312903 1.2929596 -1.1318073 -1.3863491 0.003296371 -2.4052424 -1.2574682 1.346291 -0.05458802 0.24183032 2.0046713 0.43532354 -1.6114755 -0.66848445 2.2386193 0.7679514 0.12318532 1.9211801 0.76548123 1.8435715 2.7379253 -2.2108135 -2.1322007 -2.357366 -1.4771116 -0.22088715 -2.4755857 -0.18568026 -0.101486236 -0.8995646 -0.31851298 -1.0445869 3.1199095 1.1630682 -1.5352067 -0.9207945 0.52055144 -0.25297776 2.4104736 -0.27896369 -0.24068072 -1.1428753 -0.8882172 -0.68410593 -1.8945926 -0.95777494 -0.53273815 1.7549146 1.5533283 -1.9373775 -2.0239255 -1.6261588 2.3842323 1.1601202 1.5871681 -1.379318 3.9930792 -1.1030763 0.71946454 -5.024319 -0.38561764 -0.5829561 -0.58412737 1.9829196	2-methyl-4-propyl-1,3-oxathiane is an organosulfur heterocyclic compound and an oxacycle that is 1,3-oxathiane substituted by a methyl group at position 2 and a propyl group at position 4 respectively. It has a role as a metabolite. It is an organosulfur heterocyclic compound and an oxacycle.
691	-0.48158056 4.0791383 -0.99175084 -1.3758019 -0.8276088 -5.1445155 -3.3572328 1.4567946 -3.9537528 2.589749 3.106904 -2.4786143 2.0160964 1.3142208 2.1395314 -1.7938583 1.7023575 0.31328171 -4.610681 2.981156 -1.6395516 -1.2789326 0.0827448 -4.865036 -0.90130067 -0.92365634 0.7179948 3.8554728 -1.4581764 -3.725305 -2.15768 -0.57900524 1.5346458 1.9324443 0.910259 3.489844 1.7957919 1.6801561 1.1945446 2.2954776 -2.4803421 2.1318717 1.5773205 -1.386546 -2.309635 -0.082647756 3.0666575 -1.4503076 -1.769938 0.19698578 4.6095505 0.94361484 0.5485402 2.0978677 -0.79776144 0.011135176 -1.5868813 -1.4519536 -1.4132922 -0.59606826 0.5863401 -0.83212763 0.0030787655 2.016555 -1.7998818 2.842653 -0.21320122 -0.09694411 0.025664173 0.27237898 1.8425282 3.4861236 -2.905084 -0.11945188 -1.7260121 -1.6065526 -3.3262854 2.5352902 1.879594 3.499697 0.6761565 -2.289502 0.2918864 1.0760657 -0.59623444 -2.2248785 -1.1684269 -1.2188867 2.7691855 -0.0902033 -0.21760583 -3.5398932 1.0976582 2.168728 -0.07765541 -0.1379572 -0.047846735 -1.7563487 -4.862064 -0.44493222 0.10701911 -1.801522 -2.7034733 -2.2624404 0.6161022 0.43133208 -1.0727835 -1.7463692 1.195822 0.92947984 0.4121812 -2.3854005 -3.6913776 -2.564549 1.622315 -1.9048455 1.808579 2.7527986 0.11524296 3.265996 0.37183148 -1.0270702 -0.9130593 -1.0786575 3.5245795 -3.1091006 2.492815 3.5414326 -0.60487443 0.20351568 2.0981512 0.47458133 -4.5592256 0.8596251 3.124223 1.9365263 -2.2410634 -3.4771373 2.7272544 2.0078464 -0.7791186 1.0566235 -0.09946929 2.6495867 6.226097 -5.661322 -1.7405815 1.0433714 -1.9124696 1.4197135 3.6028132 -3.6642392 -5.8513646 1.703412 0.7924481 0.5731051 2.1420627 0.4574933 2.302639 -3.6553166 -2.6271079 0.32803974 -0.6256254 -1.1902612 1.9839102 -1.3485936 6.8302116 3.3125942 -2.1346915 -1.4892207 -0.5994816 0.25152978 3.5614946 0.2628679 1.5047911 -1.710558 4.2832174 0.6317096 -3.5501537 -1.1562837 4.7701373 -1.729956 -4.9815817 -0.6860231 1.8960263 1.0077931 -5.457708 0.3080756 -1.1724094 -0.504476 4.5415626 -0.036558032 1.3041985 -1.9545573 -2.1783862 0.14109725 4.4774113 0.08088942 0.5010559 -0.3786678 -0.85560477 -3.2192256 0.71500343 2.2030563 -0.32841662 -0.75426865 2.2871032 -1.9526042 4.271141 1.6338928 0.3018172 4.189663 1.779109 -0.18990645 4.824316 -0.28838485 -2.532304 -0.5111338 2.4282854 -1.5139481 0.9730554 -1.2954777 -4.109043 -0.017222121 -4.6596303 1.3251247 1.7256768 1.4123029 -0.15915217 -0.5176154 1.3785473 5.226633 0.3036874 -0.82683337 -1.2564673 -0.82093245 -2.1374736 -0.7557571 -2.0127416 -1.752096 -0.25233853 -1.2605311 -1.7384832 0.198155 -0.6305816 -2.1190727 -0.08937341 -0.5800857 -3.6676445 1.4370372 2.1937363 3.2090573 0.9044959 -0.24854738 -1.7223607 -0.4532055 2.8370059 -1.8127227 0.0045139845 -3.1702414 -1.1096375 -3.398929 -3.2707388 -0.34677958 -3.5817926 -0.45762435 1.1132725 0.71112055 0.7309883 0.7062436 -0.12641394 0.08176345 2.0228796 4.489028 3.1831574 -1.1092199 0.18374324 2.6606624 -0.65094626 -0.28629428 -4.316772 -1.5017604 -1.1361231 2.3093648 0.95139056 -1.200184 2.9314713 -0.31218624 1.8630041 0.77796525 2.785709 -0.15645844 2.1824768 -0.8943875 0.72660846 -2.2683346 0.64725775 0.5601835 2.5465496 2.7554245	Enol-phenylpyruvic acid is a 2-hydroxy monocarboxylic acid that is the enol-form of phenylpyruvic acid, consisting of acrylic acid having a hydroxy substituent at the 2-position and a phenyl group at the 3-position. It is a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of an enol-phenylpyruvate. It is a tautomer of a keto-phenylpyruvic acid.
24899411	-2.1917078 10.272168 -8.184965 -0.49895763 -1.4303982 -8.529395 -10.545121 2.6134324 2.3475492 1.8071079 7.338552 -10.411135 -2.606523 19.08346 6.196857 -1.0968816 12.396097 2.5468934 -21.702055 7.9406285 -4.5189676 -7.582642 -1.8274064 -5.1809535 -1.5375259 -2.0875409 -1.5273244 12.740269 -3.5701952 -6.734622 -1.0557988 -0.7152808 6.390316 7.8367987 6.542364 2.7617304 -0.30197537 2.85541 -2.0555158 -3.4566538 -1.1652527 5.805373 1.4365963 -8.411476 -1.4689324 -3.0385213 9.376186 -3.9240746 1.2847188 5.011204 9.402288 -4.185048 6.1066117 6.1259108 -3.194642 1.1247787 -8.5366335 -7.317043 -9.341987 -4.4456887 0.55340964 -0.89071226 -1.4361877 7.0766816 -6.244593 -0.8848699 1.2269907 8.548594 -2.316922 3.7687738 0.26927143 1.309053 -5.354592 -0.74115396 -1.0872656 -5.6976957 -7.8168387 14.091898 13.353566 15.176893 -0.73803616 -7.647472 1.1322956 5.091116 -2.8889472 -3.1983259 2.2698586 -5.151749 13.266011 -7.377973 -1.9084798 -6.2456255 -0.911485 1.0020254 -0.68347454 6.8027077 1.3710058 0.6224306 -6.3961253 -1.1126081 -1.2936424 -10.451366 -12.657108 -1.1915606 11.825994 1.7766514 2.8974073 -7.8803396 -1.3464844 2.2969644 -5.3143125 -3.3103676 -3.6951566 -3.0751145 15.972543 -7.9532824 2.940049 -1.4165862 7.029749 10.530039 5.1897345 -1.3308926 -13.471416 -1.7091457 12.862572 -12.01708 13.357855 6.5672836 -4.6301813 7.37109 6.5001326 1.895011 -14.242864 6.12941 18.752632 5.070603 0.91407406 -5.138365 3.3932803 15.504578 -3.630126 -5.035318 -2.2743747 7.26457 14.946937 -3.3256578 -5.552965 7.6418734 -10.689784 0.09760709 12.437509 -2.9213169 -23.573536 3.2696207 -3.6830616 0.35724396 11.078082 4.2684155 0.60429335 -11.01409 -5.7479534 -0.092167445 -10.363012 -3.371492 7.507925 -8.394913 20.866861 7.624809 -7.958287 -8.842494 -1.4261156 0.87964946 10.940975 -4.935306 2.5939507 -3.4515676 4.5019393 3.476441 -3.144259 5.4536185 5.651597 -2.6681147 -8.378951 -5.3278317 6.5708485 -6.5480614 -8.313112 5.15961 1.779038 0.13957906 9.520011 -1.1058558 0.31873518 -1.4314021 -7.72721 0.08050239 4.1608615 -5.65046 -1.8046072 0.02643136 4.7328935 -12.1044035 2.4375775 5.947142 3.0223057 3.9311843 2.2640326 -6.455545 10.089889 3.6367252 -0.05116856 10.481722 -1.8225757 1.5268959 5.760178 2.4961388 1.4001212 6.273649 -3.805776 -4.855497 3.2415802 -17.638899 -5.5280185 -3.6273828 -10.083844 -4.899708 6.7492847 -7.812406 4.613355 -5.507344 4.8475018 11.072561 4.4190626 -0.190364 -5.6013904 -1.0601565 -0.20541534 1.0702721 1.4700346 -5.929547 0.49102134 -12.454007 -8.5804825 0.6241921 1.1751968 -3.9990723 5.3643584 1.5520415 -3.4337044 1.1355617 5.7678337 6.5655823 5.0803537 0.5210062 -4.78987 2.6680999 4.0533514 -12.058924 2.232866 -7.7547455 -1.9971159 -6.2890043 -10.956421 5.050515 -9.56419 -0.8134329 -1.4385147 1.710488 2.1514642 7.3236165 7.9046407 -4.352418 -0.25845054 13.446999 15.847374 -2.5939915 7.8753896 5.059868 0.39930058 -3.2355363 -13.456233 -12.7651825 -9.1135235 9.797997 6.77893 -10.23084 0.45572945 -0.47170237 9.296664 0.7874318 -0.21795757 -2.0518997 17.797586 -4.5259676 2.7310748 -8.572617 3.999218 -0.267178 2.63376 5.9971952	7-oxo-8,9-dihydroxy-4'-N-demethyl staurosporine is a indolocarbazole alkaloid that is 4'-N-demethyl staurosporine substituted by hydroxy groups at positions 8 and 9 and an xo group at position 7. Isolated from Cystodytes solitus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indolocarbazole, an indolocarbazole alkaloid, an organic heterooctacyclic compound and a member of phenols. It derives from a staurosporine.
9823820	-3.002133 5.7466993 -3.019093 -6.590336 2.8002667 -9.502129 -9.603931 3.0856779 -2.736732 1.2545733 9.218362 -9.836886 0.63986397 7.237598 4.9325933 -1.4763612 4.7974014 -1.070643 -14.727471 8.663933 -7.2851157 -5.4206276 -0.56930923 -8.82328 -0.65451914 -0.22658601 -0.1948016 10.73732 -2.5861967 -6.14097 1.4018966 -1.5730567 6.1060286 7.7707043 0.8885357 6.002234 1.1906822 5.1555333 2.5204446 0.87361693 -5.8560615 4.277238 1.0950983 -6.4962482 -0.29175124 -5.984334 8.927828 -6.4708133 -1.325 6.4908676 9.272825 -0.31840402 6.4266834 5.0349255 1.3858103 1.2554903 -3.421079 -1.791777 -7.349912 -2.6513977 -0.049131498 -0.32655358 -1.0283428 3.7193904 -3.9092565 2.214648 2.3931289 1.9421948 -1.1278987 4.810436 2.0603383 3.1318045 -5.2778354 0.45282847 -5.445111 -1.0070418 -7.349451 8.993417 9.882641 11.727231 -1.4900669 -6.4786143 -1.6699207 2.6043322 1.4581997 -3.11403 -1.9960115 -2.1009762 11.778517 -2.843169 -4.6842127 -7.004805 -1.9091017 4.5151486 1.7639675 2.2872407 1.5846995 -1.1718369 -6.856169 0.80059755 0.87441754 -6.130296 -9.919434 -2.8396285 4.7491465 0.45730314 -0.5871285 -8.548214 -0.33657783 5.927818 -5.173662 -4.332846 -4.52949 -0.82308054 9.171115 -5.989314 4.992137 4.265907 2.6607404 7.32872 4.6951556 -4.8998823 -6.482062 -1.3777599 10.697085 -8.965385 11.862509 6.773576 -2.8884494 2.7001565 6.804495 1.4377613 -12.662733 7.057712 11.557417 4.6534424 -2.3033612 -5.5130286 5.689479 8.886616 -1.8442848 -3.366536 -1.9208589 3.5781968 10.075851 -10.584385 -3.857705 5.2248707 -9.452336 1.7617575 9.416639 -2.3269026 -12.498022 2.5578716 0.5757736 -0.6370869 8.734437 -0.013878539 2.211213 -9.728604 -5.560546 -3.042456 -8.440402 -2.9496863 6.9079013 -8.592541 14.276349 6.6129174 -5.711143 -5.858193 -2.2166405 -1.5746192 10.3515625 -2.6199787 5.070583 -5.1588635 3.6434598 1.492653 -6.5081263 0.3567558 7.0988894 0.08031144 -4.990958 -1.7271146 6.6402383 -0.54241955 -7.4978576 3.1636403 -1.4054557 1.3431145 11.392341 -2.9927597 1.2519658 -2.4850624 -6.924546 -2.4353597 3.3369536 -2.5930061 -0.33381903 -2.2452989 2.3794234 -10.144464 3.5396278 4.894681 -0.8506718 2.9982145 -0.6582757 0.35690838 7.325197 5.645005 -4.1733966 8.741755 2.6490164 3.3483338 8.027865 4.4452496 -4.3039947 2.7883434 -2.6809242 -0.73249537 6.6404223 -10.939893 -11.30608 -2.9353738 -6.7349577 -0.17553931 7.797038 -6.5878468 0.90600127 -2.6234846 -0.2019811 11.0866995 0.788865 -5.001892 -2.8522844 4.3246675 0.19790581 0.5946468 1.3109853 0.52909803 1.5208824 -6.184297 -3.6351805 0.99704766 -1.8360935 -3.3423975 6.5312524 1.1017786 -6.034864 0.8343936 3.238375 5.601589 7.7520223 -0.2610588 -8.47716 2.28581 5.192721 -6.274331 3.4268894 -8.140276 -1.8283839 -4.6154704 -5.934306 5.1828475 -8.000831 -0.4175798 -3.4740953 4.4256506 3.0871973 4.900577 2.4633634 -4.368578 3.5451894 10.650454 14.930979 -8.387956 2.8748286 4.924579 0.36672115 -0.85753936 -10.828928 -10.186113 -5.3873534 7.3755817 5.0099 -4.27736 5.067313 -2.8343136 5.091026 -4.9979825 4.7263217 0.31353968 8.680902 -5.060293 3.7338364 -6.936015 1.0310085 2.303309 0.8355049 7.288587	Lenvatinib is a member of the class of quinolines that is the carboxamide of 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxylic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. It has a role as a vascular endothelial growth factor receptor antagonist, an orphan drug, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and a fibroblast growth factor receptor antagonist. It is a member of quinolines, an aromatic ether, a monocarboxylic acid amide, an aromatic amide, a member of monochlorobenzenes, a member of cyclopropanes and a member of phenylureas. It is a conjugate base of a lenvatinib(1+).
5280960	-0.56148726 3.00426 -1.0062431 -4.9719105 1.2310662 -9.237244 -4.739808 2.7647111 -3.9062858 2.1773612 9.152679 -7.7277727 4.525292 7.5253067 6.6865673 -0.49082392 4.4133763 0.96635747 -10.2687845 5.0234704 -3.2863472 -6.152048 1.7521703 -8.140428 1.5388696 -1.0443387 2.4373307 8.653602 -3.5966237 -2.5013697 -1.186949 -2.3471951 2.9622993 3.4285161 1.3093818 3.9922917 3.4296715 1.9197068 1.1547967 -0.24441144 -2.0564427 1.1147845 0.6408164 -5.860561 0.86246705 -1.08064 6.952398 -3.2832363 0.47300866 5.7876716 6.4458246 1.7089854 0.9259189 2.7413197 -2.7026424 1.5101119 -7.2497783 -2.5409503 -1.0888939 -0.80479556 -3.0360277 -1.3481289 -0.77434546 1.0248219 -0.93602663 -0.043667734 0.64364696 0.7033609 -1.253514 2.4628248 4.434662 0.44521344 -2.0364923 0.9965413 -3.6415308 -4.9144163 -7.6351004 8.3213215 7.788906 7.2543845 1.8142935 -4.0737233 -0.69400454 -0.1153991 0.45221642 -2.2253454 -2.0638034 -2.8888915 8.333424 -2.854465 -0.8374612 -6.1770325 0.2280904 1.2752359 1.1382757 0.2612459 1.6595887 0.0044763684 -8.242498 0.34414202 1.7248627 -6.059496 -6.815451 -2.1739392 3.5253897 1.6873364 -1.380568 -4.25476 2.5437012 -2.0402539 -3.4113462 -2.9603374 -3.6458037 -1.9476207 6.315353 -4.051574 2.2637913 0.71095294 1.1056983 7.0237465 3.3622253 -1.2604045 -3.376645 -3.0241854 7.8137965 -6.4626555 3.6898606 6.561818 -3.1489465 1.3054867 2.401326 -0.08844982 -8.434063 -1.6301233 7.5323243 4.878572 -2.3649611 -5.118872 4.748752 5.9467525 -1.780332 0.08925704 -1.279151 3.9045727 9.383025 -9.184561 -2.1896234 0.84270406 -5.3888035 0.8372772 7.225166 -3.3541722 -12.092934 2.9271624 -2.4902267 2.273223 3.869659 0.9207139 0.0964818 -7.520856 -2.7367501 0.25104272 0.52930737 -3.099761 7.6154327 -2.0926354 9.965922 4.829627 -2.5233092 -5.3245482 -1.2265067 3.15163 6.0707045 -0.44476086 1.416592 -1.2280746 4.7545247 -0.1481733 -4.6066175 2.6392415 6.025168 -3.051502 -9.486242 -3.002868 3.3849916 -1.8131489 -6.9544344 1.1879886 -2.5131195 2.2922156 6.5086412 -0.020281501 1.4073491 -0.13154614 -5.5777535 0.66294086 6.7717314 -2.3780067 -0.31734878 -1.3468213 1.5992141 -7.996106 2.539378 2.314977 -1.6936207 -2.1927211 0.21184012 -2.9544532 6.4759793 1.5821162 -0.7502563 6.165936 2.011469 -1.2767587 4.400313 0.30169624 -1.8391227 1.4849824 -0.26265192 -3.5193024 1.9635075 -4.6131167 -7.2203345 -0.98206776 -6.2014503 0.87567246 4.40752 -0.98757976 0.34012526 -3.0966651 4.3926797 9.128363 2.0388741 -2.6413584 -3.9138646 -0.67473274 -3.4441087 0.43553087 -0.7298114 -3.6745424 0.21675554 -3.2414455 -2.69067 -0.30514503 1.8959656 -0.9632365 0.17053261 -0.05708559 -2.575592 3.0790613 1.7149715 7.1610007 0.9293985 1.1174542 -3.8396215 -1.8127599 3.2208223 -4.501596 0.24925318 -5.4157557 0.025173593 -5.8836236 -6.0107226 1.8771013 -7.3954964 0.6526385 1.6265203 1.5961995 1.2036848 3.4066887 2.173646 -2.6590514 0.12217291 9.612394 4.974575 -2.2852435 3.4654474 6.3800735 2.0608246 -0.29829755 -8.113006 -3.8166964 -3.5933685 5.554154 4.2739873 -3.7600589 4.2772818 -0.12182479 5.296425 2.1775036 0.9721107 0.95280296 3.93522 -0.79878235 0.9642046 -4.247399 3.5635676 -2.503213 3.0450754 3.1128423	2',4,4',6'-tetrahydroxychalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' ,4, 4', and 6' respectively. It has a role as a metabolite, an anti-allergic agent and an anti-inflammatory agent. It is a polyphenol and a member of chalcones. It derives from a trans-chalcone.
102041888	5.410963 5.5337925 -1.3078517 -2.3208997 -4.96783 -7.8944798 -6.077951 -1.4219136 4.2107606 9.492081 6.86565 -4.7323527 -2.1479752 10.174591 3.519473 1.7611794 11.458135 -3.5469837 -10.106683 6.089576 -5.028475 -11.234363 -9.137791 -0.07886368 -8.84597 1.8383238 0.83128345 13.389024 -0.39841434 -6.8188987 0.44563344 1.8917329 -0.45005098 5.5967407 10.34422 -0.31512088 -1.9539306 5.855432 -5.6981635 0.19595122 -6.3493 4.057424 11.876126 -1.4426496 0.17340259 -2.5482779 2.5480595 -2.1439302 -3.3409784 5.625885 6.0306487 -6.507307 6.3429027 -1.9517494 4.2168713 8.609878 -0.74326706 7.406861 -1.7940376 -0.3012491 8.452925 -6.5203047 -3.9130616 11.804832 -5.5203624 -3.7973912 2.3773248 5.047575 1.0402628 -3.1145284 -4.449464 3.0308769 -6.8995523 0.06613013 5.4168468 -5.618475 -3.0731072 7.650391 3.8169658 3.8810904 -3.235707 -2.6776974 -1.2423713 8.197603 2.480252 -7.85723 5.1724057 -3.9878006 10.99839 -4.4305286 4.4322314 -1.3684684 -3.6735766 3.4118896 -2.9351006 5.1847377 -0.024228334 1.072846 -4.754288 -2.715324 1.6334306 -9.632175 -8.922108 0.29368663 7.5656185 4.1201253 -7.6207867 -7.72429 -5.5420074 7.539691 -8.729421 3.0584455 6.4393 -0.53856176 8.424588 -6.12263 -0.48459154 -0.46825758 5.0748305 7.0832486 2.8921797 3.2796495 -4.165332 -2.401659 8.001141 -10.602902 9.341326 4.3094964 -5.7744913 9.342727 1.8288182 3.4790795 -10.223781 3.4372592 10.183484 3.4754539 5.542194 2.985422 9.146091 8.500388 -5.909515 0.4182933 0.585849 4.0460005 1.7826735 -6.3116612 -6.6610827 5.089469 -5.0900197 1.0756181 -2.680483 -2.2827356 -6.3256836 1.9846568 4.65765 -1.0961661 7.125435 4.617734 6.63631 -3.7774143 -7.4951935 1.4824452 -7.14677 -3.6743355 -11.4746275 -1.8873298 10.08904 2.2277422 -7.3914185 -3.1722 0.8588937 4.949334 1.5887127 1.4913304 -2.320047 -2.1734984 1.5499297 9.98958 -1.3471218 3.9420056 -4.622434 5.150123 -9.502984 -0.3020054 5.573005 -0.43846953 -3.6642642 0.1804266 1.8741801 1.7748358 7.852663 6.374508 5.57187 -5.712104 3.2730203 2.8985102 8.561017 -0.35920572 1.8724889 3.837624 3.8468478 -0.13499166 6.1682634 8.145963 5.818425 5.2271447 3.6881788 -0.7316703 2.2053545 6.7449126 1.1593302 -1.1494297 -6.5113072 -6.7831073 2.841197 3.44618 0.9684794 -2.944468 -0.5905701 0.90794075 4.711401 -5.3800983 -3.2579086 0.747617 1.5605842 -8.27703 -3.6464405 1.6234877 1.2650474 5.387252 0.12508936 -0.68638486 4.425424 -1.1420696 1.1513717 4.1371064 3.0394433 0.70115906 -2.53254 -9.2681875 -4.9040265 -0.60865295 -4.7139125 2.4102008 -4.848848 -2.1554081 -1.0102346 5.278716 -1.1338059 -6.470512 2.2883034 1.4638656 -3.573284 3.32621 0.7071192 7.628735 4.6650968 -3.5832756 2.0599349 2.702773 -7.1884737 1.0851891 -4.465021 -0.15309782 -5.5391874 -5.4313025 2.2637675 -2.6412735 4.5565143 -3.2114096 -0.8803185 -0.57103544 -4.3522043 8.08186 7.45808 -1.1069192 -2.7070234 -1.123787 -2.3873782 -5.393385 -9.419714 -2.9036822 1.074237 1.2540717 0.14360473 -8.8983755 -11.558316 -0.2611455 9.773144 4.8460684 2.8246117 -3.4022045 13.5346775 1.3179488 -4.798039 -11.124052 2.206472 -3.0378358 4.290709 5.0126386	16alpha,17alpha-dihydroxypregnenolone is a pregnane sterol that is pregnenolone substituted by two hydroxy groups at positions 16 and 17 (16alpha,17alpha-stereoisomer). It is a hydroxypregnenolone, a pregnane sterol, a 16alpha-hydroxy steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone.
9881612	-1.2655163 3.5338383 0.08506136 1.7420071 1.0384004 -12.230458 -0.10107708 0.10965261 5.598843 2.6397054 0.9842862 -4.4878173 -4.8963776 4.012488 3.2331629 -1.9328082 0.9924759 -3.6869643 -13.806401 6.2708187 -4.6135583 -7.410127 -4.6438804 -2.884541 -4.0186286 1.1596119 -0.5071641 3.293223 -1.6347631 -2.3611171 -0.27722 -0.11867991 1.632258 6.0944166 7.4607 0.7090267 -4.350156 5.5598984 0.029271007 -0.9724252 -5.610031 2.339067 0.47317404 2.2273471 -3.2103903 0.0116479695 0.8588737 1.3318185 -1.8457793 10.325629 2.5211587 -0.028542586 5.5714006 1.7817731 5.2997804 2.1581943 -4.086655 4.6320677 -2.4235923 -2.532188 2.9042783 -3.207026 0.28301555 2.8757863 -4.841899 -0.02913256 2.3020005 2.9144497 -0.30068275 -2.7400427 2.2346802 1.7016755 -3.6308835 1.3489878 0.18848342 -4.124967 -8.187844 7.340609 1.3903959 3.3643408 -2.3882866 -4.4457426 -2.7445307 2.3708813 1.4057796 -1.5085794 1.8911854 1.9439183 4.5588555 -1.6705577 -0.4677298 -1.0906069 -1.9708468 2.3046348 -0.8255809 -1.5863383 6.5113993 -0.8340063 -0.36895716 -0.24398455 2.2529352 0.62520427 -7.5007877 1.3772787 5.0689645 1.2954271 -0.31592825 0.0627282 1.4357872 1.7096946 -6.427157 2.4866219 2.4954212 -1.9061053 7.0929804 -3.5123217 -0.66325104 2.8033593 3.6187596 5.9832416 5.350995 0.526855 -7.6137586 -3.882152 3.5210078 -7.998373 9.114059 2.4018674 -5.712062 3.9313238 1.3022398 0.7388835 -4.171549 7.764466 9.853715 1.1513737 5.2036266 -1.8437562 5.7934694 5.7341843 -3.7935092 -0.022448868 1.653155 0.7219147 11.958909 -1.3523622 -5.4723496 8.354591 -4.901634 0.61474156 5.9735856 -0.24171692 -1.3316226 -0.16984801 -0.49189112 4.167955 8.905232 3.070616 8.249228 -1.6052793 -6.9329348 0.23219076 -5.4683456 1.4026957 2.3156006 -1.9389033 13.3419485 2.8789787 -4.8596644 -1.2982409 5.483267 5.531365 4.736187 -1.6051321 -1.3835417 1.8539872 7.3523827 6.12193 -0.7823085 -0.7736395 -5.4867463 3.6909473 -5.267236 -0.89759606 2.162305 0.31137553 2.5228374 -4.591166 2.6695135 -0.85756004 4.143252 3.77132 2.6877012 4.221355 -0.05598475 2.4589024 2.1457267 1.130438 0.094321966 -0.034321114 -1.7730833 -3.9124155 4.6784625 6.022717 3.9450037 1.0642041 -1.5032365 0.27504417 0.33790922 4.718771 -0.3357307 -0.5120289 -4.0785317 -0.753019 -1.3644004 4.27932 -0.02437266 -0.94358516 1.0325209 -3.7265882 -2.744769 -1.7512174 -1.8154761 5.303921 -1.8378257 -6.487828 -5.398616 1.2068855 2.954732 2.4101167 0.35432196 3.5882561 1.7564132 2.5135853 -1.7842493 0.5226265 6.7118363 -0.02074758 -7.3188663 -3.1064677 -2.304593 -2.1949625 -1.0569255 0.88205034 2.286241 1.233546 2.6936197 -4.8473105 -1.6168427 -1.6927811 0.9263567 2.5190444 -2.4493642 3.7299902 1.6960862 4.361028 -0.048496246 -7.7757707 -2.6392612 1.4992951 -2.7843795 -2.6700451 1.9118354 -0.120021276 1.2085832 -3.917294 4.0117316 3.1524618 3.0492535 1.5011561 0.3036899 -0.3832509 0.10626117 1.4502516 8.270045 6.1488705 0.2151029 -4.0932384 4.494849 1.8944471 -0.27874118 -3.176423 0.39569703 1.9724633 6.2713757 -6.3010125 -0.74180794 -2.0193548 6.880129 2.376757 4.0477858 -5.593745 9.196909 -1.2193756 1.2952204 -6.5415897 -1.1665647 -1.3846486 4.5534725 2.4655316	6-O-sulfo-D-glucosamine is the monosaccharide sulfate formed by sulfating D-glucosamine at O(6). It is a glucosamine sulfate and an amino monosaccharide. It is a conjugate acid of a 6-O-sulfonato-D-glucosamine.
9548785	0.011267662 1.0012654 -0.77880406 0.34814686 -2.9839747 0.53744 1.5563898 0.72576547 -0.27616948 0.7618222 1.4043553 -0.38983864 1.2241633 -0.4029354 0.5193395 -1.5502083 -0.19341134 -0.9332858 -2.0273628 1.380146 -1.8529245 -0.9174654 -1.386273 -0.3962833 -2.0841055 0.17938629 -0.7592432 0.5683965 -0.116445534 -2.1417375 -1.7659822 -0.4974289 0.9193729 1.5844905 1.2137316 0.15086494 0.11787715 -0.18223737 1.9587393 0.5509995 -1.0547227 -0.49869898 0.68757325 -0.41168478 -0.8434382 0.7059481 1.72039 -1.1563187 -1.8923588 -1.1068819 1.9149184 -0.25767496 0.6332207 0.9132158 1.2910908 1.4387908 -0.59293616 -0.9992939 -0.3478186 0.20168704 0.4034863 0.04547873 -0.3581779 0.68009615 -1.4636519 1.400408 1.0947276 0.3172029 0.21140984 -0.23265192 -0.017091729 1.1300408 -1.0424066 -0.4911543 -0.59253275 -0.17514464 -1.0620182 0.62868094 0.28953376 1.1031493 -0.7490316 -1.076563 0.2130029 1.0953352 -0.11246525 -0.8775235 0.17622958 -0.1768349 1.3096433 -0.26895967 -0.24151987 -0.74256337 -0.032004356 -0.120228164 -0.71023476 0.38536164 2.0081408 -1.2136196 -0.7772672 -0.078318074 1.0319608 -0.4727564 -0.90014094 -0.2634997 0.3405163 -0.52461326 0.54069173 0.045425043 -0.3900047 1.1179334 -0.6020732 0.34168005 -0.0065549538 0.23283851 -0.4848283 1.4271245 -0.35935625 -1.0688353 0.86767274 0.47078484 -0.720695 -0.6619916 -1.7113168 -0.2854602 -0.8460744 -0.78283113 0.81202805 1.0984361 0.26534668 0.261655 1.1643293 -0.9822693 -1.6478431 0.18114567 1.0745933 -0.06177149 1.5509231 -0.9132468 1.4001842 0.21917886 0.62646985 1.4754283 0.1987226 1.0977383 2.088651 -0.70188445 -1.6661574 1.8117009 0.56692874 -0.5089 0.88251317 -0.29411447 -0.9414248 -0.15155643 -0.32419688 0.6558227 1.082158 0.3645683 -0.5384618 -0.62470233 0.08429556 0.5122646 -0.8624945 1.2476312 0.031158607 -2.709126 2.40548 1.3348747 -1.6655847 0.7096673 -0.03720232 -0.028630529 0.5245417 0.24070403 0.80846757 -0.32694453 1.0844436 0.3598485 0.9555918 -0.09831682 -0.29693428 0.121334836 -1.1084105 -0.2342756 -0.72243035 0.9424349 -1.7276714 1.2300873 0.5853964 0.09655379 1.5941181 1.9721775 0.7403956 -0.3007081 0.42847416 0.46787485 1.6139976 0.024678089 0.78343576 -0.059097193 -0.5404468 -0.90467954 1.6877263 1.577812 0.16531666 0.011577316 -0.10194118 -0.6438635 0.18852212 1.0374292 -0.10782439 1.1772206 0.956883 0.08794887 2.050188 -0.3533997 -1.0383812 1.3927739 0.7285234 2.0963836 1.5785983 -1.9332564 0.09495462 0.78742087 -2.0028 -0.6414381 0.12537786 -1.0968558 -0.10047525 0.019883206 0.8756192 1.8296115 0.7955906 0.71321124 0.4699885 -0.21632391 -0.7332016 0.9365092 0.47745866 0.037554592 0.4630392 -2.2708454 -1.6222154 0.6628448 -0.8640286 -0.7275374 1.0736233 0.23682687 -1.9832683 -0.8035381 0.54366446 -0.23779291 1.9988711 1.4479983 0.22813006 0.8200287 -0.054846503 -0.7344056 0.121046826 -0.65214586 -0.21813767 0.4847959 -1.121855 0.5163987 0.028678913 -1.1734657 0.1589188 -0.46799123 1.8463018 -0.12580155 -0.7406018 0.85288155 0.4632188 0.851783 1.1297456 -1.1129202 1.2280487 0.8142347 0.13790616 -0.9135869 0.041502744 -1.0629885 -1.4394038 0.8667171 2.3589592 -1.4152906 -1.2145064 0.80083096 0.31118816 1.2417309 1.579774 -0.9507502 0.9938763 -0.92361766 1.3190659 -0.006772369 0.36567053 0.63878363 0.30290008 -0.6529057	Hydrogentellurate is a monovalent inorganic anion obtained by removal of a proton from telluric acid. It is a tellurium oxoanion and a monovalent inorganic anion. It is a conjugate base of a telluric acid. It is a conjugate acid of a tellurate.
132282141	2.0765605 3.2316897 1.7803345 -4.3487535 0.10648599 -7.4337187 -1.3824384 3.2224236 1.1480341 3.4235475 2.0242705 -4.2059608 -3.0487525 1.2573223 -0.2149362 -1.7572532 1.6367884 0.47389218 -12.039067 3.1577425 -5.878255 -8.4541 -4.157934 -8.43045 -4.590475 5.2843266 0.94394 7.578167 -2.1342838 -4.6247063 0.15923771 -3.929824 0.7003188 5.899226 9.359639 2.8418083 -3.880574 11.230674 -2.392902 4.1488395 -6.097154 -3.6003025 1.1803972 -0.16247842 -5.439045 -0.40025482 -1.0823691 2.0638425 -0.43090868 8.771662 6.0102134 -0.6623738 6.451649 2.3901854 6.7893014 -2.4219413 0.21244746 1.7949829 -0.79483294 -1.0323579 0.14087442 -6.6338387 0.04697691 8.688064 1.5268117 -1.1810881 0.93336374 0.6628682 2.3962293 -4.693327 0.2884177 1.5104272 -6.4200153 4.311098 -1.3316468 -2.2981067 -5.939245 6.358388 0.2758858 2.323915 -7.7817945 -4.674183 -0.569225 3.659977 3.1124966 -1.9719898 3.3094845 2.442593 7.8473186 -4.027394 0.11572224 4.204377 2.6805758 -0.060694117 -1.5074395 -1.4169092 2.9569697 -0.736747 2.9644923 1.5842755 5.848443 1.1443139 -5.8652716 -1.8291388 -1.2534552 4.874904 -0.6063794 -1.297283 1.6987822 7.2661343 -5.5316815 3.9046028 -2.364263 -0.44287613 6.200082 -3.7975428 -0.6164737 2.5790837 6.17675 6.2878237 8.845819 2.1671576 -7.554912 -2.242964 3.235148 -14.260559 8.413345 6.87876 -3.8003252 4.997707 5.741881 -3.5191257 -7.27412 6.834586 9.508432 1.1061348 4.94572 1.0209541 11.327252 4.412078 -5.811009 0.8117326 0.06057044 4.4927406 11.3411 -9.089796 -5.4915705 11.550128 -7.831896 1.9648081 4.463482 2.1578617 -6.1873183 0.979245 -3.6140165 3.785467 9.579826 8.214538 12.695658 -2.3303757 -12.2862835 1.5176895 -5.80023 -4.173036 4.2494407 -1.2086374 10.64564 8.308968 -6.530725 3.8201096 4.9410386 7.643549 0.95011175 -0.19986641 -1.827345 -1.0864947 10.877666 6.6296167 -6.423989 -7.108341 -0.71751523 1.2740291 -6.327014 1.4317145 4.1731544 0.9424635 -1.458445 -1.7510403 3.0226326 5.0495653 4.793376 9.478654 -0.7595914 0.619185 -1.2399479 3.177323 1.0598572 4.532007 3.6326897 1.5964823 -4.5932117 -0.41263986 4.5621786 7.415763 2.5429332 -4.637027 -0.3706717 0.35018075 -0.6626301 3.2143474 -1.2438635 -1.8733093 -1.0056223 -6.798696 -0.3807931 1.9923579 -4.2141466 -1.9611741 4.1512313 -2.914799 -1.8275193 2.1744902 -3.3897717 5.1364627 -11.049934 -2.3414574 -5.022564 1.1030756 -2.3051918 3.613689 0.31559667 1.3991905 -2.2383106 -1.948205 -0.5984783 0.8859709 10.38308 -0.023678035 -5.527881 -1.710939 -0.6963736 -2.2090962 0.3295009 -1.2786406 5.011686 1.5958917 2.195637 -1.7423309 -2.417076 1.3168428 5.4756866 0.58735555 -2.539724 3.10518 2.29074 1.3691523 4.611267 -8.804217 -5.1656957 -1.7205039 -2.0385182 -4.5950155 0.081551 -2.5534432 3.195802 -1.3491452 1.8785754 -3.3743687 6.840349 -2.1248405 -3.6835175 -0.9013073 3.2699358 1.4211262 5.3162966 8.652855 -1.5472564 -5.309759 3.1588001 -0.9262833 -2.957153 -2.702103 -0.7003072 -2.2373815 6.2609553 -2.3875384 -1.5328418 -2.2607346 7.2875195 3.1136594 5.686131 -1.0393387 9.213004 -0.76422566 2.2931573 -9.134522 2.2865765 -1.4355531 4.974397 4.726781	Oscr#18(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#18, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#18.
14427336	-3.0423424 5.170882 3.674797 -2.1904192 0.9519539 -12.112364 -3.1131394 0.08223778 3.5631793 3.2736273 3.2687967 -7.4680777 -4.0205493 9.181464 4.9441185 -2.052493 3.7605278 -2.6519303 -15.93602 7.785804 -4.3172765 -7.4891734 -4.1603155 -7.5624127 -4.618587 2.126846 0.10581884 7.504412 -0.84940326 -3.564997 1.9492927 -1.4162309 2.9933295 5.3632436 8.41434 2.4729285 -2.460451 6.9424424 0.8614942 -0.26850474 -6.1248817 1.2035184 -0.66935194 -2.5558932 -0.95528257 -2.2347646 3.0101936 0.89205146 0.8418104 11.545477 5.4835854 -1.4549451 5.5854316 1.7719514 5.5713005 -0.27494428 -2.6397896 1.5469636 -2.95508 -1.9832116 -1.3533454 -4.633963 -1.3668002 4.970146 -0.87841326 -1.5475712 0.90740097 0.8807806 -0.54878527 -2.7215893 0.7745149 2.1313827 -3.7675414 3.7732549 -0.91895056 -3.8305101 -9.052723 10.480608 2.1609561 3.681901 -3.287072 -5.5137916 -1.831991 0.6834325 2.7779148 -0.72301453 3.5388365 -0.123762384 8.597616 -3.7141712 -1.3982855 -2.0653455 0.99621844 -0.053722784 1.8001508 -1.9957421 4.1717815 2.2494478 -1.1708783 -0.6973878 4.0003405 -2.0664408 -8.863989 -1.709059 4.590883 4.1689496 1.0847797 -1.5197587 3.0001328 3.237852 -4.9641886 1.6573689 -1.2711742 -2.7734902 10.06707 -6.1588926 -0.51844114 2.6167998 5.089663 6.2793956 7.5314546 2.142918 -8.469754 -1.5909221 5.64464 -13.465721 9.281136 6.708248 -7.166993 4.338553 2.3528862 1.4683656 -8.599883 6.981746 13.805761 4.6197286 2.5117438 -2.3195934 9.91794 8.39037 -7.4146423 0.36422992 1.4896568 3.109633 14.808576 -8.052117 -5.255612 7.8820233 -8.669715 4.101667 9.086968 -0.5397618 -10.244169 2.5525181 -2.588115 5.7634525 10.713661 5.1973696 11.134318 -5.286491 -10.616843 0.62021357 -5.0957966 -2.7973075 7.614994 -1.8661581 16.644285 5.939207 -5.0686913 0.27783886 4.7662153 5.949075 6.0924063 -2.208338 0.12173788 -0.5960574 8.72904 6.6219234 -5.7039094 -1.9341841 -2.0426362 0.28215924 -7.8734007 -1.3322072 3.7264938 -2.2711542 -0.31084186 -2.1949909 1.3011646 0.66342473 5.216037 2.4103017 0.90231615 2.819726 -1.9095488 4.270922 1.5113032 0.37871367 1.8411474 0.36830956 0.7839941 -3.3231645 4.315786 7.5226336 2.7200098 -1.2026263 -3.0752728 -0.031235576 1.8790041 5.224743 -0.5234171 1.5365766 -2.677123 -3.3254075 -0.5523127 3.2952237 -3.0046809 2.7007194 3.70617 -5.0821037 0.5161279 -4.4331393 -3.6686146 4.80649 -6.2775855 -4.916281 -1.0702779 0.59500855 1.9165288 -0.42410102 1.13099 5.247861 0.8864311 -0.9889559 -2.6383204 0.4056948 5.5547 0.626282 -5.8291187 -1.7643484 -1.6289631 -3.8994915 -1.1446999 -1.2577531 5.233016 0.8091229 2.1267192 -3.364122 -2.8795035 0.9094572 2.3267035 3.909862 -0.28417605 2.3093476 1.9423466 2.40695 1.3487124 -9.764424 -3.807366 -1.6943349 -4.2914386 -5.3966317 -0.966962 1.8155353 -1.1019261 -1.8936913 2.7480874 1.3992411 4.4947925 1.3618956 0.4065947 -1.1866912 0.66801643 3.8367107 12.230104 6.4508195 1.1172651 -1.4102812 4.4855676 1.7376393 -3.738248 -5.4432693 -3.3682523 1.8280414 8.584455 -5.270739 0.38536096 -2.403871 9.166754 2.1649542 2.4072504 -0.82221854 11.719951 -2.170082 3.8155606 -8.243153 -0.40571985 -2.452272 4.8955007 5.593969	Dihydroconiferyl alcohol glucoside is a primary alcohol that is dihydroconiferyl alcohol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a plant metabolite. It is a monomethoxybenzene, a primary alcohol, a beta-D-glucoside and a monosaccharide derivative. It derives from a dihydroconiferyl alcohol.
5463010	-0.023550242 5.891484 -3.2252123 -2.607196 3.1132958 -4.8645215 -7.269174 2.4599478 -8.258927 5.3658547 8.49271 -5.706079 2.4661589 8.397324 6.5438476 -3.9409356 1.7535719 0.023774456 -8.279913 4.392649 -2.7482524 -1.3781202 -0.79922056 -4.5797954 -0.11966144 0.35046932 -0.6672126 5.8508797 0.16504762 -8.596118 -0.08958359 -0.35431057 0.040542975 2.4373085 3.8435788 2.9991307 2.5552316 3.7666047 0.7899139 -1.7536421 -2.1173227 1.8852475 2.8877323 -3.5092118 -0.95784414 0.07588502 6.3152385 -5.4687557 -0.59525084 -1.7741346 6.4419785 -2.091396 3.1885839 0.8828242 -2.0661402 -0.83867 -3.8682814 -3.5020795 -3.273457 -0.13102931 -0.091553636 1.4572036 -1.1040735 2.8566809 -2.5409203 4.323424 -2.6164715 -2.9357617 -2.9608104 -1.2598389 -0.031332463 0.16743664 -3.4677901 0.45049804 -2.0818727 -1.1978824 -4.636971 4.9140396 5.9129877 6.016807 3.7602549 -1.4323977 0.5123582 0.7663031 -1.715384 0.09493749 0.37765533 -3.1841025 4.6795387 -1.4309981 -1.1747069 -5.5589137 1.1133039 -0.9132405 0.722768 0.16013321 -0.99797106 -0.102323525 -4.840174 -0.12774518 -2.0488436 -5.024256 -1.8987767 0.15802911 0.40650225 3.9022858 1.173027 -4.9107413 2.1531365 1.0305984 -3.7088797 -1.8209076 -7.1762443 -6.8029776 5.0205894 -0.8911585 3.246173 4.5898275 -1.3056337 6.390517 4.2909937 -3.333527 -0.4957493 1.1099802 7.850328 -9.9745865 5.1373153 5.254222 0.78002167 2.223611 4.9449196 -1.17991 -7.707721 1.1731445 4.557598 3.9268792 -1.6922162 -7.633534 0.20286319 3.537141 -2.2714157 3.6633244 2.6628182 0.62851554 7.863259 -4.9147525 -0.86299604 0.742613 -4.745113 0.46065462 7.486413 -6.9919715 -10.494878 3.0707686 -1.4961616 -3.2537444 -1.5628378 -2.0478187 3.6571443 -7.2899976 0.7215394 0.880121 -3.2059789 -0.56627667 6.192231 0.13932899 8.152147 6.131686 -1.1597753 -0.5938659 1.9226165 1.2688277 4.8855696 2.870405 3.3789 -2.3591363 4.801756 -1.2662251 -7.0965824 0.64352965 6.2431674 -0.47306502 -6.414753 -4.4408445 2.4733262 -1.2508647 -9.512342 2.5616322 -4.104731 -1.886683 9.121484 -0.9549712 0.10394582 -0.2965452 -0.81275225 -2.2709765 4.7132525 -0.62956285 0.93887216 1.9753574 5.1730704 -8.315687 0.69639516 -0.073447585 2.4632022 1.0041437 1.4847944 -4.247498 6.0392127 0.31812102 -2.0926845 8.350718 5.3795123 0.9508023 5.574071 1.6281857 -0.007988952 3.1245332 -1.3598201 -3.4386225 2.0867372 -6.932642 -6.6713433 -3.440614 -3.3601718 0.77242815 4.015955 -2.2918062 3.1526606 -1.8552614 3.8318388 7.6701026 2.958122 -1.762218 -1.9594517 -1.0868235 -5.9838443 -1.4422454 -1.5292655 -2.3973658 -0.78722835 -5.022559 -2.5502243 -0.048624218 -2.9931931 0.48881996 2.650423 0.5187558 -4.862142 2.9433336 0.8924354 6.2906704 4.8624454 0.4193982 -1.2316566 -0.54683167 4.211749 -1.654111 -1.5029368 -7.4893994 0.24247861 -2.2424283 -7.034672 1.204845 -5.0744753 1.3185256 0.045618832 2.143696 1.3048886 5.250499 0.27478328 -2.880413 2.4421813 8.009585 4.865091 -3.9097888 2.4501758 8.476001 1.6993752 -2.4443614 -7.347766 -4.1038456 -3.1770277 7.4686556 1.4062259 -0.7026311 6.3362074 -1.7232368 2.5273964 2.808039 0.6958652 2.411521 4.166138 -1.0499111 3.067679 -4.4950414 1.4942962 4.066206 3.387725 2.2188272	2-[4-(dimethylamino)styryl]-1-methylpyridinium iodide is a pyridinium salt, a tertiary amine and an organic iodide salt. It has a role as a fluorochrome. It contains a 2-[4-(dimethylamino)styryl]-1-methylpyridinium.
446154	3.3359056 7.18261 -2.818484 -3.8348072 -1.851018 -9.0592375 -6.6276245 2.7298956 -1.622355 6.9358454 1.9448198 -8.173875 -2.0136766 5.9739375 2.062165 -0.7526922 2.4464397 -1.2504976 -11.364003 6.5795593 -8.610896 -10.753478 -4.4036117 -6.3209696 -5.3422503 2.6037722 2.3404791 11.374838 -2.5196152 -7.5936775 1.5281787 -5.081439 -3.741133 7.2095447 9.124448 1.6108552 -1.7550836 8.375138 -4.2862687 3.128266 -4.6013613 2.8841832 4.848197 -1.2917452 -6.269832 -4.820015 0.18081589 0.833102 0.247751 9.720857 7.2438555 -0.95573807 5.7213764 0.92477185 4.403914 -0.031647567 1.5043756 2.6700296 -2.2342172 -2.470574 4.049497 -9.8794365 2.707648 11.289113 -1.6264683 -0.72555476 3.9512453 2.982016 1.9834772 -1.2483122 -1.311069 6.2030377 -8.090599 0.970726 -0.36833733 -2.1276832 -5.2184997 7.999948 2.9724987 6.7182403 -6.59356 -1.3603876 2.043939 6.068903 4.1185145 -8.271598 4.150462 -0.9545002 12.571324 -3.8008606 -0.16017167 1.3517792 0.41136774 0.9408531 -0.9247385 4.2257376 -1.2183436 0.07816981 -3.2721071 -2.5273426 2.2738373 -3.6111853 -8.205781 -3.8717654 3.4368188 1.007727 -4.555748 -2.5734744 -3.4291666 6.59066 -4.69636 -2.796801 -5.463415 0.14093041 4.837051 -3.0184014 1.3866413 5.498359 5.5018625 5.2566915 4.7939825 1.550718 -5.5587945 -1.2172947 4.8572993 -10.524131 12.297427 8.189786 -5.467796 4.5254893 11.072882 1.5688423 -9.883744 5.9391727 9.910937 -0.40756512 0.4876991 2.838624 9.70134 4.0136976 -4.588245 -1.6091087 -3.4218993 4.769498 8.688176 -9.735703 -1.9630963 4.81593 -6.295621 3.1304452 0.7535034 -2.36558 -11.915496 3.7851632 -0.31557107 -0.53407663 8.999985 8.218203 9.548923 -3.8552656 -11.07023 1.2700742 -3.7354174 -6.0424256 0.9070091 -3.4137006 11.611623 5.1403894 -8.0150385 1.0208737 0.38779315 8.977294 2.1055753 3.1710296 -2.654696 -1.3880225 6.6730146 9.843871 -5.438686 -7.3356094 3.247281 1.945041 -8.174278 -0.60726416 6.550949 -0.880239 -6.9312477 2.1149926 4.8343 7.129749 5.939637 9.470208 -0.47797936 -0.89683676 0.40157852 1.0515945 5.9128094 3.419205 2.0094166 3.6810007 -0.68080926 -4.597443 3.9304876 7.8702817 2.5242414 -0.27228016 3.1671524 -2.3025696 3.8778212 5.593959 2.6501071 -0.034650892 0.19810142 -4.895408 -0.41002536 2.879129 -3.9745786 -3.8323936 2.8440325 -6.009204 0.5643607 -0.3054474 -2.7071698 4.367374 -11.295403 -3.3518002 -6.2761655 4.649735 -2.4398637 4.997988 4.1710715 3.5654235 1.1081063 -6.3373313 4.404251 1.5179402 8.47995 -0.064722285 -5.101759 -6.046243 -3.077321 -0.58810145 -0.057782188 -0.8787879 3.8201797 -1.7576134 -2.3892426 -1.1356791 -6.225536 -4.1363688 6.347853 4.770238 -2.5599272 3.975242 0.29611063 1.2137787 7.49159 -5.214278 -2.1540496 0.9065745 -1.4151366 -3.5154138 -3.357028 -3.3749003 -1.3069755 0.9744644 2.1256855 -3.8651571 5.68944 -0.7844834 0.22195974 -2.6840596 -2.0126626 1.7925811 7.099572 -0.6988567 -0.7603532 -3.0136461 1.3079274 -4.0279155 -8.304021 -0.3533994 0.5987669 4.2378545 6.5157657 -4.0493565 -2.841555 -1.119388 5.006772 0.8498794 3.5629725 -0.8033212 11.031434 -4.461092 -3.0727262 -14.042949 2.1512825 -2.281229 1.11517 8.05215	Mevinic acid is a member of the class of hexahydronaphthalenes that is 1,2,6,7,8,8a-hexahydronaphthalene which is substituted by a (3R,5R)-6-carboxy-3,5-dihydroxyhexyl group at position 1, a methyl group at position 2, and a (2S)-2-methylbutanoyloxy group at position 8 (the 1S,2S,8S,8aR isomer). Lactonisation of the hydroxy-carboxylic acid chain at position 1 affords mevastatin. It has a role as an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a 3-hydroxy carboxylic acid, a member of hexahydronaphthalenes, a polyketide and a carboxylic ester. It is a conjugate acid of a mevinic acid anion.
25245948	8.560802 6.841766 2.1043591 -4.3703566 -7.2430625 -5.1754837 -3.808795 -1.9390324 1.1276466 6.7916393 7.1574383 -4.3893037 -1.8423653 6.9254675 -1.3448057 -0.11669564 12.662617 -1.3035862 -5.595634 5.3940883 -4.602493 -8.695661 -9.693224 -1.3731573 -7.122741 1.5957057 1.0053835 11.375005 -0.39846727 -3.1631038 0.9787866 -1.0526782 -1.481008 6.1766787 10.27597 -2.9019172 -1.190027 5.513295 -2.7331786 2.6627123 -7.822905 2.1821597 12.991144 -1.8726649 -1.5652596 -0.94836795 0.20248637 -1.087984 -5.771161 1.1230353 9.108146 -4.147674 1.9872085 3.1564226 2.388327 9.602049 0.19441766 7.479173 -2.3426542 0.04710971 7.439573 -5.7804317 -4.383921 11.9677305 -2.2878153 -1.7702174 3.2588074 2.5335574 3.6826053 -3.6866639 -2.5712705 2.816966 -7.218473 -4.2587066 2.1555924 -4.1899014 -0.89844054 8.879782 3.3841283 4.814709 -4.741774 -4.8666024 -2.2986228 7.163873 3.4970987 -5.9076114 1.9325536 -1.150469 9.194377 -2.1089385 3.4728744 0.39961272 -6.5473595 3.6707456 -5.709621 4.7565618 0.7680351 0.95263016 -6.374828 -1.679619 5.829302 -8.684953 -7.9335823 0.25047776 3.363859 4.494224 -5.462118 -7.7804313 -3.4602087 8.80008 -4.817707 4.121532 4.9283786 0.717228 9.80235 -5.6699147 -0.57237136 -4.10468 7.5002685 5.5360637 2.1546662 1.4482247 -5.6438665 -3.4404206 7.50865 -9.015259 7.739853 3.2325344 -0.64710206 6.2542005 0.2539897 0.7966095 -11.958157 3.1915293 11.207476 4.413943 5.784715 2.3944852 11.497404 5.565293 -3.0493789 -1.5182915 2.1906328 5.2512608 2.760214 -6.677182 -6.388544 7.505108 -1.8347983 0.2316921 -5.618638 1.9894857 -5.543159 1.1329001 5.5021925 -0.29689378 5.783831 4.8050013 5.214517 -2.7314713 -6.8167157 0.8820595 -4.931346 -3.2516975 -9.6285305 -3.8861055 11.476212 2.2425709 -5.6325517 -2.6054232 -1.5902019 3.6014912 2.2171056 -1.4365258 -2.0432606 -2.893674 0.32224706 6.2229595 0.08646411 2.4212036 -2.005571 3.5306258 -6.233994 1.5569742 4.0163503 -2.1936562 -4.6545596 1.4103339 3.307642 1.994629 9.223155 6.338598 4.2407546 -4.4325275 -1.3467739 2.2717397 8.463551 -0.7326965 2.2022238 2.7573478 0.47774452 1.7003314 4.713329 10.331347 2.9192598 1.1862073 6.493497 0.508687 3.3455732 7.7274275 0.7876328 -1.7839843 -5.212251 -6.4853725 5.481056 0.6115717 -2.1801689 -6.4803596 2.603458 4.952132 5.174909 -3.3862636 -4.719108 1.1744443 -3.1825712 -8.141498 -2.4544468 0.8724355 -1.0724659 5.4919996 -1.6902063 0.50743186 2.4382358 -2.5472662 2.366095 4.551166 3.5865917 -0.41740692 -2.1624112 -7.4180064 -1.0669974 -1.8223518 -6.9167047 1.0302012 -4.2240267 -4.679167 -0.22142446 6.3510504 -3.3469658 -4.261473 4.2265453 1.9511557 -3.220828 2.481583 1.6426866 8.200879 5.7162127 -6.3367043 2.2785773 -1.6402982 -7.143365 -0.5357098 -2.8088841 -1.2487601 -5.295608 -4.9489145 2.1328216 -0.9823705 6.0750165 -3.3663678 -0.9603615 2.2316337 -0.4365735 10.433636 5.492961 -0.6998986 -0.6943619 0.74423474 -5.1781125 -4.314785 -9.868256 -4.71223 -4.326935 -1.5985445 -0.44605544 -6.66917 -8.897767 -1.9481944 6.809099 1.9337003 7.6320763 -3.0884821 12.763039 4.3742 -3.1977289 -12.561515 1.0761604 -4.9243145 4.3814573 7.863703	Gibberellin A15(2-) (diacid form) is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A15 (diacid form). It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A15 (diacid form).
53262283	1.5637043 4.611103 -2.0958939 -4.7949247 -3.7019067 -2.0387583 -3.757675 2.023766 0.24798706 0.30788547 6.9724417 -7.353779 0.48914078 9.681098 3.1435962 -1.9245014 2.8956187 -2.1826034 -11.120896 3.441985 -3.298867 -4.8456273 -1.2926182 -4.6723614 -3.372554 0.060338646 -0.26571298 9.677165 -2.9252896 -4.9586363 3.2312129 -2.941969 0.22294065 5.554869 3.9274766 6.0938344 -0.27125046 4.760239 -1.4370505 -0.5930761 -0.8378278 1.8372122 -1.6986365 -8.341225 -0.11483997 -1.5294743 5.7313356 -1.9905667 3.9658058 6.4586506 5.9766955 -1.9735887 3.4679646 4.444303 3.4131644 -0.51504385 0.8289795 -1.6864403 -2.477442 -1.955259 -0.6814486 -4.684949 0.8443575 5.7462277 -1.3752781 -0.022103727 2.4913032 0.9248018 0.34831542 1.9298557 2.2374089 2.6375659 -5.763342 -1.3803538 -2.9290926 -1.3158826 -5.5696726 5.744053 7.883322 7.6819873 -1.7542148 -0.8422722 1.0838801 3.2857656 0.9484081 -4.3611116 1.218893 -0.6456074 9.896508 -2.0941818 -4.8971405 -2.5224097 1.1128819 -0.5041431 0.6216993 5.5930896 3.0062213 2.9672093 -0.77311075 1.1224189 2.654602 -7.7579107 -5.310202 -2.3907607 -0.81846505 0.23290908 -1.7228191 -3.1589584 2.0049298 1.1905776 -2.1906922 -2.2977924 -5.810087 -0.8121297 4.42047 -1.8403859 1.0769486 1.8677379 0.7049324 4.443643 4.213414 1.3568022 -2.3291173 -1.1934688 3.8036335 -9.931827 8.310018 4.226606 -2.4892967 3.417883 6.221841 -0.33233184 -8.701385 2.2446697 6.173642 1.7654941 -0.8601988 1.3116467 8.247722 5.1124215 -6.0635166 -3.0845854 -6.2951565 2.6206677 7.3701487 -11.654202 -0.6530291 3.229414 -4.9499617 1.2751738 1.333008 -1.6277032 -13.476392 2.6973093 0.24467908 0.16422029 4.4669237 4.246931 3.7454479 -5.1267357 -4.7034965 1.1706967 -2.9690604 -6.166649 4.951623 -1.3038808 5.2335267 7.6210775 -3.035926 0.8293399 0.9730766 5.3257055 3.19347 0.30367678 -1.3946753 -2.3528063 5.9728136 6.896251 -4.80922 -5.514081 2.8152382 1.0745827 -4.6516485 -1.1540639 1.6899525 -0.28770238 -5.819064 5.405855 2.2704926 4.427095 3.0235178 5.3811955 -0.60654587 -1.2138882 -0.49553806 -2.9267862 -0.036077976 -1.4736514 0.99085766 0.13586107 -1.2844577 -2.2307503 2.6751347 4.0980144 -2.2687042 -1.0069486 -1.415947 -0.9922778 3.966977 2.874608 -1.8751322 2.3070161 0.6623996 -0.3980529 0.1442525 1.3285998 -0.41399363 4.26562 3.2358568 -1.0196319 1.0506656 -2.8516703 -5.716986 0.80106294 -9.027779 -1.5249668 4.7484274 -0.14279002 -0.34350774 -0.072594166 4.151143 9.249592 -0.19438532 -4.8091393 2.9571297 -0.7968601 1.9233451 0.4463477 -1.1996053 -0.6446434 1.7081524 -0.23131123 0.8712123 -2.0375674 2.3263993 -0.52348363 1.264998 1.7147133 -3.6281297 1.8894396 -0.035045553 4.8800855 5.0104704 0.4495796 -3.2792928 -2.1282318 2.5507836 -3.416397 1.1141683 -2.4880264 2.3746831 -1.7936403 -1.83351 0.40114632 -3.5369966 3.5189214 -1.0217053 -0.8687563 1.357713 1.3417894 2.407831 -3.8078074 0.38601646 4.96609 7.602881 -4.053562 2.6585867 2.2400117 1.8887199 -1.3789767 -7.524898 -3.6405954 -6.14981 4.7575364 7.696109 -2.7858968 1.3198103 1.3836395 5.4485154 0.50152045 4.4686465 1.81356 7.934973 -8.570031 -0.16513762 -8.49953 -2.6433673 1.6747416 0.21623325 2.4673593	Metipranolol hydrochloride is the hydrochloride salt of metipranolol. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and an antiglaucoma drug.
71627241	-0.8684296 15.359131 3.4497528 -3.7269201 5.524319 -27.019648 2.9094994 8.347992 10.35571 7.4780774 5.504714 -10.86649 -8.239834 2.8734827 1.5856042 -4.164152 5.0067687 -5.3783627 -33.314995 15.330238 -12.632771 -21.076773 -16.330498 -14.149379 -13.0652 6.015567 2.5184467 14.195364 -3.765512 -12.283957 2.5594704 -4.1662655 3.5711572 14.360844 22.085161 5.291962 -6.8009496 21.706537 0.49727994 2.5683467 -11.756369 3.99233 -5.118805 -3.8480535 -15.188225 -0.37311938 0.2034501 8.411108 -1.9119788 22.225224 14.73665 -2.624122 12.6132555 8.033434 20.865168 -7.278903 -1.0112174 7.714577 -6.9627957 -10.186655 3.4697635 -12.132026 10.145325 16.30085 -7.477904 3.6398652 7.8702254 1.7126619 5.196461 -3.448913 2.236211 7.920719 -20.749784 8.950022 -3.1471517 -3.344027 -22.92203 15.717902 1.3867064 7.0232 -17.925484 -10.34111 -7.0135956 6.96556 5.717073 -5.680152 12.364302 8.542814 20.646164 -5.853626 -4.373394 3.4862487 3.8627317 6.568129 -7.5066514 -2.9005113 14.652101 -3.2352822 5.7086697 2.0188625 16.821846 6.6534634 -17.97925 -3.9267874 0.57408565 1.4605606 0.63331354 -1.4388149 5.402101 16.876978 -14.07172 4.138352 -6.6829815 -0.017939612 18.376688 -9.691077 -4.6034923 6.0955834 13.543375 13.5317135 15.970114 6.182883 -23.504766 -2.8318172 9.900754 -29.083334 28.640453 18.410429 -10.733677 16.178493 10.652162 2.6621795 -19.453608 25.0416 29.815119 2.0272734 8.58333 0.07788178 31.725546 16.07289 -8.742111 -0.71361065 1.2118902 11.567565 33.57204 -22.092796 -10.294671 32.255665 -22.078753 4.926645 14.319771 5.986436 -17.668232 5.51588 -3.8538375 11.740871 27.400606 21.564522 30.944094 -6.967259 -26.838709 -0.2267261 -20.715809 -5.4136214 10.884912 -7.5466795 36.36107 14.353444 -17.956263 3.8957777 13.12221 17.849476 12.311932 -3.886807 -5.1121597 -5.011867 31.100533 19.444456 -9.546273 -12.19983 -7.687588 0.9210858 -13.769584 -0.37421212 10.513025 3.2021315 3.3486707 -8.253887 7.5985317 2.804858 13.912731 15.42436 4.215473 1.9437845 -1.993088 9.621504 3.7849486 4.318966 1.4212837 1.5620939 -12.347903 -6.202851 11.286225 19.070862 8.432042 -2.4576125 -1.0074002 0.6760222 0.7495181 11.717209 0.7067828 -4.873607 -6.013969 -7.2763414 -4.942456 10.755146 -8.899612 0.9339127 14.96285 -4.1744046 -5.688445 2.478694 -6.5583124 13.927428 -17.574602 -10.975227 -16.029196 5.3266387 -0.5677778 9.760433 -0.862269 7.8341904 -6.00873 -1.5061562 -2.0213237 3.5069818 19.406149 -1.4709461 -16.487413 -6.0400524 0.4335101 0.17101383 2.5955753 -6.258869 14.275817 -0.47593194 1.4703145 -10.078667 -3.8938076 1.7653241 9.3282795 4.2083936 -2.7466316 6.0443926 3.4787483 7.5191603 2.3074307 -25.212383 -7.608898 1.8644588 -3.8317327 -10.80156 1.5943362 -6.186254 11.501141 -5.7364726 9.842015 3.5938482 13.424921 -7.926912 -2.696142 3.0439363 8.296052 -3.9471138 21.119907 21.900702 -6.6272893 -18.066587 8.592098 6.4568653 0.22837038 -8.020943 -2.368034 -2.051245 16.207842 -13.367935 -1.0375088 -3.7974164 14.537407 1.3025782 14.330564 -10.878815 20.93508 -6.585527 7.500966 -21.65694 -6.5700626 -0.8383346 11.774173 10.821825	[P-6-[CH2]5NH2]-alpha-D-GlcpNAc-(1->3)-[P-6-[CH2]5NH2]-alpha-D-GlcpNAc-(1->2)-D-GroA is a disaccharide derivative comprising two N-acetyl-alpha-D-glucosamine residues linked (1->3), with a 6-aminopentylphospho group linked to each O-6 and with the anomeric carbon at the reducing end linked (1->2) to the O-2 of D-glyceric acid.
5120668	-2.3366735 7.006815 -2.7227786 -1.1271693 -0.5336403 -6.0873556 -8.353134 -1.0298476 -1.643141 0.80209696 5.268389 -3.7338583 0.43074086 6.355222 2.2395043 3.3486884 3.0736985 0.024392992 -13.469813 5.7293744 -7.8224206 -5.7858095 1.1525573 -5.236886 -3.7954133 1.416722 -2.8053226 8.599994 1.5422964 -4.0202913 -3.7444878 -3.2084696 8.089428 7.297471 2.7927244 6.360344 3.5894322 1.3673806 0.6797025 1.4605024 -5.8656793 -2.9776866 3.8707793 -4.8625383 -2.0493495 -2.945618 7.4944687 -7.5596 -4.2308645 2.7335975 6.4843984 0.6879969 8.163902 0.22114113 4.8592396 6.1244717 -5.8550754 -1.6271759 -5.6851325 -0.4982133 1.2032956 -1.8557951 0.7969175 5.6428194 -0.85533464 1.9821081 1.2352307 4.733245 -2.2307096 0.44626573 1.5258417 8.840144 -2.1776342 -0.28338426 -1.655724 -0.6131844 -0.8256962 5.25986 7.519944 6.2031364 2.1434882 -3.5704043 2.816493 -1.4518275 -1.3114749 -3.7141776 3.2423108 2.0817707 9.309181 -0.22204573 -0.25538796 -6.749979 1.2658366 3.0940459 -2.078079 4.158125 -1.1634079 2.1155636 -7.115142 -0.49311396 5.2936597 -1.3883773 -7.570066 -3.2334538 4.894745 -0.33413124 -0.49310404 1.7500045 0.9069711 5.1119666 -3.5806844 -6.656378 -2.6007283 -4.378444 3.7583768 -1.620017 2.4465265 1.0131161 0.18229306 2.5754395 2.753297 -6.5035815 -7.402565 -3.5226378 3.373567 -4.9984183 6.233632 4.433678 -1.8274691 2.7371752 3.8468757 -1.5257875 -9.918036 6.3332148 8.698775 5.139653 0.8910937 -3.3677726 4.283365 1.8927487 -0.08527936 0.9152992 1.6277831 0.9433875 8.309316 -9.188823 -4.126264 5.814908 -6.1363516 0.030285522 5.943583 -4.7433186 -8.696544 1.5671529 1.3766637 1.3750271 8.343957 -0.18349826 -2.97649 -3.2358952 0.5876282 -0.2392613 -6.3936043 -1.3968412 0.38478422 -4.116773 15.305173 4.3131843 -5.502414 -3.3011274 -1.8123343 0.6813293 6.6606383 -3.5068815 5.2370043 -6.064127 4.414275 -3.941324 -2.5557885 1.9779656 3.642766 0.5053773 -4.8209186 -4.104968 3.89228 -0.079854354 -8.36069 3.0254018 -0.5425612 -2.6524274 9.027015 2.184924 0.8365405 -2.1424816 -2.9613073 0.29450876 4.904203 -5.564777 -1.6620597 -1.4442672 1.6674478 -8.922762 4.9880176 2.9101377 3.3571165 1.531362 -1.4939501 -3.3128996 5.7166204 1.4892671 -2.5994103 7.809556 2.8487992 0.81077105 4.1345234 1.5605403 -4.678801 2.9713688 0.12314494 -1.0503504 5.415553 -10.962782 -3.9060535 -0.63402426 -3.75241 -2.7360284 2.8340998 -8.518053 4.8214755 -3.2974777 5.803698 8.620861 5.976231 -0.34426558 -1.1184299 0.51806897 1.6849959 0.75676554 -2.3953085 2.2084768 -1.8719124 -5.346966 -1.8516409 4.1191554 -2.3291295 -2.1868997 3.699229 0.43011725 -6.4919424 -2.4104466 0.9096623 6.218822 3.587761 0.963694 -3.8877017 -1.0082955 3.8483055 -1.0328709 1.2637593 -1.7081614 -2.21351 1.4602623 -2.6911092 2.0667155 -4.780569 -4.132672 1.0965841 0.48314106 1.1544489 2.671074 2.4558582 -2.5901997 -0.14384389 6.271246 11.413264 -5.2784004 2.4771724 5.8998075 -1.822628 0.6029413 -8.235913 -7.5763764 -5.2771263 6.016418 2.340351 -0.883817 -0.06977308 -2.9162574 1.8377118 -0.24260016 0.47761378 3.0575593 4.0794373 -6.452463 4.6341915 -1.7108856 2.8030775 6.529566 1.9419899 0.4133758	DDT-2,3-dihydrodiol is the cyclohexadienediol formed by dearomatization of 2,3-dihydroxy-DDT by reduction at the C(2) and C(3) positions. It derives from a 2,3-dihydroxy-DDT.
131801213	-3.100152 12.556071 4.1622705 -1.3403995 2.556072 -31.83925 2.3180838 -0.13155296 17.746004 5.4984145 -2.6878767 -8.436302 -17.024117 12.053262 6.7727 -2.4013965 8.282562 -10.724171 -40.008415 16.84867 -10.767156 -24.29179 -15.705712 -9.952108 -15.609877 6.830104 0.9200514 10.424388 1.8590448 -9.586468 3.030954 -1.6686445 4.7919044 15.174866 29.094004 0.8641821 -8.137554 18.463718 1.4765283 1.8023713 -18.370996 3.770898 -4.0505996 0.8068571 -6.7170787 -1.3110424 -2.6465597 8.935852 -0.7882663 33.39614 10.670906 -3.760651 15.069396 0.109117314 24.46422 1.3644056 -5.7137103 13.340642 -4.964286 -2.5795102 4.3323727 -12.522679 1.6904022 11.544322 -8.423347 0.1519229 5.6172605 7.551004 -0.75573003 -11.995603 0.9861406 7.012757 -17.027346 8.9110565 0.103198946 -10.346536 -26.461323 19.851656 -1.062912 7.135976 -17.443937 -11.593052 -6.517909 7.00905 8.668023 -4.174004 12.410271 4.1044607 13.693813 -7.38046 -3.1148312 -0.115504965 -1.104091 3.9940207 -3.5982714 -8.074896 11.873075 3.718552 3.816441 -4.063595 15.417401 -1.7560291 -19.810644 -0.27474377 14.368107 8.540407 -0.37893662 -0.020994574 1.9370484 8.666901 -12.661561 10.356086 4.42214 -3.2034404 22.59057 -15.383716 -5.042066 8.693066 17.247244 12.6387825 16.46069 5.881729 -18.89458 -6.6712246 8.27991 -34.297714 27.009285 13.284178 -20.987032 13.193212 2.0975158 1.9330615 -17.773266 24.78016 34.981266 7.6909227 9.076333 -3.7548864 24.357256 21.023153 -13.494403 0.09630641 4.7420154 5.735017 34.17349 -13.002996 -14.473116 26.869726 -21.85013 4.2003884 15.873358 6.2328057 -12.723031 5.763199 -3.6462095 11.448802 29.762646 15.067048 30.69611 -8.52936 -29.290442 3.3855414 -12.548394 -1.5406901 9.956295 -3.7102919 45.114513 14.270998 -16.008059 0.18444932 14.610413 19.129654 10.435431 -3.277895 -4.4338994 0.9824461 20.070774 17.89362 -8.635002 -5.3612986 -16.165037 2.8967912 -17.910261 -1.5809603 4.196205 -4.6851683 3.857775 -12.162072 5.131989 -0.49376175 12.040207 11.370007 3.957651 9.728699 1.5472324 9.891952 2.3338478 3.5301034 4.680459 2.4180522 -1.4504253 -2.045584 9.832285 22.210915 7.9807253 -2.6103206 -5.0881906 2.2025557 -1.4287912 12.165713 1.8827243 -4.7550263 -11.532928 -9.096859 -7.117526 12.9136 -3.718117 0.01878035 7.0086155 -9.8168335 -4.2727737 -2.908466 -0.92337793 13.987538 -10.155712 -15.7306385 -16.764399 3.2247522 6.9020348 6.4724197 0.8114204 5.369666 3.297559 1.7760963 -4.4254527 3.1329064 20.381088 -0.3910386 -20.584734 -9.24843 -6.3692417 -4.1300783 -2.3221521 -1.3427192 14.316918 3.3491979 3.92073 -11.575723 -3.3134785 -4.5015044 7.087469 4.410607 -10.081662 11.505601 10.784193 13.9713 1.9188504 -25.660088 -10.107613 6.4344134 -12.246629 -7.833678 2.7399218 -2.1651812 5.206725 -6.0924506 11.895236 4.823566 14.834345 -2.1382983 -1.4854476 0.16058785 2.8673654 0.9532533 22.858397 22.856674 -3.549367 -11.737929 10.4695015 8.716889 0.22696918 -8.06432 2.857007 -0.71467316 15.762997 -12.751314 -8.977808 -7.62963 19.13803 6.021317 6.872585 -9.479502 27.180624 -3.2435195 6.357135 -22.905363 -2.5661054 -7.8814483 11.843373 6.6167116	Alpha-D-GlcpA-(1->6)-alpha-D-Glcp-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-RhapO[CH2]5NH2 is a linear tetrasaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 an alpha-D-glucuronosyl-(1->6)-alpha-D-glucosyl-(1->2)-alpha-L-rhamnosyl trisaccharide unit. It is a tetrasaccharide derivative and a glycoside.
6560	-0.6050877 0.87150025 0.1516501 -1.700583 -1.2753559 -1.6084476 -0.32481173 -0.22890638 -0.3712872 0.34321848 0.98002183 -2.4270747 -0.8894458 0.95565325 -0.41880673 0.030257152 -0.20929962 -1.470685 -2.4986007 0.79677075 -1.7721611 -0.8788154 -0.96064454 -1.1564838 -0.6449208 -0.6386288 0.14217952 1.9166229 -0.32319292 -1.0842999 1.053544 -1.3218488 -1.5783024 1.1661516 2.3715575 1.15776 -1.0140462 0.938017 -0.9878088 0.2514328 0.08684194 -0.6140597 -0.4987223 -1.1369389 -1.6808555 -0.5501654 0.596938 0.926917 0.63384455 2.42533 0.9978006 0.07493663 0.77810884 0.5174969 0.03063669 -0.33089507 1.0290334 0.15921953 -0.78704244 -1.6083877 -0.6052594 -2.0174918 1.7641954 2.4491973 -0.767794 0.29176039 1.690634 0.96646583 -0.40710366 -0.4075217 -0.67525226 1.7712566 -1.8378474 -0.7809466 -0.78804547 -0.76352745 -1.2124062 1.5637026 0.5641623 1.2461193 -0.70238894 0.748719 -0.8442132 1.3482639 0.8819679 -0.746181 0.870165 0.26897022 3.0795794 -0.7974129 -0.7867538 -0.36801368 -0.43631905 -0.2131722 -0.020351171 1.657868 -0.36187267 1.7286955 -0.6195328 0.46607387 0.6243905 -0.41053843 -0.6890895 -0.06643873 -0.036441535 -0.15494819 -1.0789356 1.1109502 -0.2645446 0.48729956 -0.9068166 -1.4005344 -1.3849714 -0.8451296 0.32223338 -0.5975858 -0.29680955 1.2044562 0.19501624 1.5118372 0.7102305 1.2872163 -0.88476735 0.73979545 -0.32393342 -1.7754235 1.6986804 2.021878 -0.19343397 0.26493227 2.1300251 -0.3935789 -1.8932693 1.0441135 0.9447591 -0.13089918 -0.1340721 0.85341793 3.3279545 0.7448697 -2.0340984 -0.15238228 -0.5964354 0.8689273 1.9847221 -2.8829458 -0.9904613 1.4453789 -1.4443502 0.1852212 -0.23955977 -0.6395308 -2.6155334 1.437889 0.27540743 -0.95481825 0.28096277 1.3356436 1.8939058 -0.94810224 -0.8431053 -0.048263878 -0.62863326 -1.5360466 0.13076676 -0.12437983 2.0649354 0.55917186 -0.7388685 0.40603966 -0.017986983 2.0403168 0.21599546 0.2814269 -1.1795194 -0.99641377 1.5499284 2.419179 -2.1998959 -2.3949914 0.04825315 -0.073516205 -0.6380617 0.7998377 1.021583 0.17740938 0.059431743 1.1980985 0.24612379 1.72068 1.0550793 1.7540958 -0.15167902 -0.6277802 0.47164863 -0.41058934 0.90007174 1.0423281 0.6133033 0.43125448 0.49128914 0.25502273 0.67293197 1.8901906 -0.1141137 -0.25229123 0.31592414 -0.34612677 0.21585669 0.5032592 0.37358835 -0.94467413 -1.1434009 -0.39414468 -0.8094959 0.6125686 -0.38147435 0.49896196 0.7907491 -0.39713877 -0.6023864 -0.21949348 -0.3404929 1.093403 -2.015717 -0.103911854 -0.42844552 1.1117024 -1.2153022 0.83494127 0.9614444 0.9186909 -0.94489604 -0.633448 1.1262422 -0.5740156 0.59149987 0.15429842 -1.0352173 -0.588315 -1.2313681 0.77758324 1.1645079 -0.21536368 1.487498 0.58958894 -0.6561289 0.009407252 -0.7547148 -0.0026286766 1.0009708 0.41862118 -0.32932073 0.22319162 0.51373994 -1.2894921 0.26852983 -0.3480097 -0.4619258 1.018214 0.038544945 -0.4358993 -0.3392445 0.6265948 0.6286427 0.8208659 0.74172413 0.06917487 0.7873118 -0.43295053 0.4175713 -1.1757469 -1.012942 0.12040867 1.8568027 1.0870416 0.882792 0.29070237 0.3255797 -0.50998455 -1.5823479 0.64067054 -0.5374346 0.67331487 2.0546672 -0.3568656 -0.68930745 0.3184178 1.4279722 0.70700824 1.6554163 0.22122523 1.990304 -2.1656032 -0.6812831 -2.739767 -1.2828844 -0.17801347 0.10364939 0.82620865	Isobutanol is an alkyl alcohol that is propan-1-ol substituted by a methyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite. It is a primary alcohol and an alkyl alcohol. It derives from a hydride of an isobutane.
91850980	-0.5412666 5.401013 2.1760378 -0.27351105 -0.428091 -14.263747 0.5404359 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335048 -7.376264 6.8167863 3.4703386 0.11451566 4.8330536 -5.8650856 -17.758333 8.219983 -4.079647 -10.964178 -8.237728 -3.4654129 -7.3755827 1.7988268 1.0241811 5.2671566 1.9246157 -3.0225885 2.7396226 -0.99299157 3.0363228 6.694302 13.325782 -0.7765759 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952364 2.3502762 -0.67497087 1.5146809 -1.5699369 0.10014409 0.39666212 4.5018044 -1.9016188 15.414293 5.0712247 -2.9604726 7.0861135 0.22778574 10.022839 1.1750826 -3.0089846 7.777829 -2.6367712 -1.1115576 3.4116182 -6.357154 0.16432613 4.996045 -3.8729384 -1.7793304 2.9170115 3.8652372 -1.1532451 -6.9385023 0.2761819 3.2820728 -5.74551 3.303668 1.6769509 -5.1550107 -11.5618305 9.177495 0.14846963 0.98677653 -5.8509264 -5.845757 -3.2314641 1.7705346 2.8349094 -1.703927 6.72294 1.0605913 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.79756767 1.1505305 -1.8160192 -3.201917 5.727886 1.83897 -0.18520994 -3.3552313 6.6668367 -1.0396099 -9.955624 -0.8123578 9.087671 3.437172 -0.9154456 1.8997759 1.2058558 2.5961125 -5.328588 4.320577 4.4402523 -1.588664 12.001199 -7.656433 -3.7024076 3.8020866 8.330018 5.4156423 6.8072605 2.124624 -8.801074 -3.5976233 4.2130747 -14.001405 10.092952 6.27787 -10.238258 5.2891355 -1.4398397 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946516 10.015042 -5.3307385 0.603624 3.3390121 2.5110633 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.264697 2.156281 -0.113364644 4.6722903 13.991565 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.616837 -0.45595405 3.0260868 -1.6807263 20.497828 5.0868115 -7.1629133 -1.3658766 5.8895893 8.266325 5.8334947 -2.1897256 -2.2215672 1.3541539 8.050971 7.976346 -2.394207 0.445884 -8.412935 1.2269809 -8.281725 -0.0415096 0.973337 -2.6934457 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.9580412 4.874256 0.2977135 6.3661575 1.5044874 1.233397 1.5821553 1.1576041 1.4895543 0.009337017 4.2301254 9.445969 4.5205555 -0.32026294 -1.6298763 0.15865262 0.031869125 6.067811 2.2066548 -1.6321406 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.28914225 0.018240072 2.7114751 -5.6156077 -1.0715353 -2.6662428 -0.511101 7.2859707 -2.2033134 -7.7584596 -6.551376 1.8627273 3.6862774 1.2904809 1.3951467 1.310062 2.6919453 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.4018717 -3.6738205 -2.2958236 -1.8177826 0.2472216 6.9155107 2.0941486 1.0049824 -4.1320863 -1.8529093 -2.3237858 2.428402 2.3124208 -5.580207 4.7987785 5.146044 6.4511976 0.41060445 -11.20477 -4.998458 3.5316172 -6.3629084 -4.0652924 2.0251515 0.021512847 0.7446603 -3.2730854 5.152135 2.7190125 6.547726 0.13080625 0.9979304 0.5940475 -0.19151601 0.29277378 11.654606 10.529102 0.02047409 -5.2062483 3.9324453 4.8011913 1.0244032 -3.1845365 1.3031197 0.34256095 6.616689 -7.392769 -5.4024096 -4.20241 8.56161 2.997042 1.861571 -4.7428527 13.633677 -0.8220173 2.6260965 -11.273514 -0.8736186 -3.797534 5.5342727 2.739456	Alpha-D-Glcp-(1->3)-D-Arap is a disaccharide consisting of alpha-D-glucopyranose and D-arabinopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-D-glucose and a D-arabinopyranose.
4532218	0.16151895 0.29312658 0.3396766 -0.12123139 1.190952 0.10820956 1.3116976 1.3794501 -1.79128 2.105136 3.0090444 -1.1057734 1.7285066 -2.484802 0.5397402 -1.7271191 -0.5441078 -0.9511329 -1.2353836 2.733471 -1.6598622 -0.76688725 -2.9282875 -1.0429289 -0.5213742 0.8286511 1.3861104 -0.6837507 -0.58202314 -2.9382062 0.30178407 -0.5400359 -1.1389949 3.3247235 1.1097217 1.1110682 0.1725443 2.641586 0.71493983 0.48175794 -0.46253046 0.43913406 -1.848848 0.49548668 -0.33407617 0.4653382 0.6987872 -0.4461674 -2.1929746 1.0543398 2.850141 -0.92210186 0.84023136 1.2905473 1.7343653 -0.4409355 1.0082515 1.0311228 -0.7668637 -0.14262646 1.6919446 0.36651596 2.2558994 1.8248725 -0.4794354 1.2768062 -0.33092985 -0.021531243 -0.49408567 0.11962092 -0.38235006 0.06731899 -4.2103286 0.36107564 -1.0577039 -0.24088703 -1.3794699 -2.028711 1.6389409 1.3310117 -0.08310022 -0.14500222 -1.3368601 2.773664 0.28666043 -1.2987943 0.78600335 0.5664445 0.22871722 1.2268595 -0.38760948 1.7691476 -0.63589627 2.4278562 -0.8564893 0.31818917 1.4081553 -1.318594 1.4956145 0.44304758 0.8473881 0.85732716 -0.43498543 0.97125053 -0.7049198 -0.3896972 0.57765436 -1.0275804 -0.5836816 3.3943517 -1.9204898 -0.49432972 -2.50428 -0.18712129 -1.1834142 0.16593345 0.97357965 1.1035378 -1.6279339 1.3067985 1.5048708 -1.0031062 0.022090912 -0.91098267 1.7898076 -1.3104346 3.2387407 -0.49795604 0.6651271 3.3584864 2.2770855 -1.5440378 -2.0245643 3.234307 -0.37639108 -2.1531396 0.065845415 -0.88277066 2.300746 0.7208322 -0.7567155 -0.3588059 1.2474221 -0.017341368 0.7812311 -0.62235093 -0.6714566 1.8994243 -1.3168228 0.6298916 -0.57748765 0.1909905 -1.4996579 0.56069046 0.20393711 -2.0663993 0.86789185 -0.27623668 1.5619513 -1.1254839 -1.3597198 -1.5030117 -3.2942631 0.8682724 2.3980021 -0.061678976 1.4174862 3.095662 -2.2988951 -1.0225699 0.34362626 -0.14605825 1.0490196 0.27065262 0.39053804 -0.45090866 2.8590631 1.7137665 -1.3377687 -0.4737131 0.24851479 0.26412234 1.4313505 1.3688195 0.59920156 -0.71162236 -1.3415459 0.39148796 -0.010840099 -0.55723333 1.8579355 0.4522949 -1.1380225 -0.04477828 -0.27738744 0.4258534 1.4796329 0.4908102 1.0910122 0.39046222 -0.32545966 -1.4384918 1.7942587 2.0538776 -1.0308802 -1.6516112 0.7259681 0.7950243 0.288373 1.3085049 -1.1095034 2.008462 2.4917712 0.74247754 2.1391454 1.3392158 -1.8111633 1.2311885 -0.12591214 -0.14416873 0.25771636 -1.0235568 -0.8887244 0.1455214 -2.4726582 -0.082088865 1.3060467 0.08985715 0.25179875 0.42989978 -0.43754533 1.4455831 -2.2902265 -0.48775828 0.5675637 1.3169891 -0.62113464 -1.0509529 -0.31288335 0.05327659 2.6212478 0.9105939 1.4055611 -1.918201 -1.0460123 -0.6423126 0.9254019 -0.8770739 -1.2686405 1.3384783 0.831785 1.1499271 2.5346885 1.3023036 -0.61707574 0.31787175 0.84703827 -1.7800508 0.029115232 -0.15785155 0.82067263 -0.5780988 -1.4794909 -1.5880313 -0.37958357 0.43916905 1.5230694 1.2559336 2.71202 0.41832533 0.37781033 -0.44488224 2.456717 0.13665159 0.50019425 -2.4490979 1.2672982 1.1022395 1.2218683 -0.10237979 -0.3470414 -1.5472273 -1.6447363 -0.15063924 2.6683764 -0.10070879 1.2025933 0.7257289 0.16939336 -0.059667416 2.203193 -1.3453763 0.7300956 -1.4531476 -0.23806562 -1.9102001 -0.8049886 1.5486808 1.9339408 0.16310929	Metam(1-) is a dithiocarbamate anion resulting from the deprotonation of the thiol group of metam. It has a role as a profungicide, a proherbicide, a proinsecticide and a pronematicide. It is an organosulfur insecticide and a member of dithiocarbamate anions. It is a conjugate base of a metam.
5281672	-2.7463827 1.2145993 -2.2630768 -3.0435877 0.5220113 -8.893568 -3.6606688 3.37503 1.7333031 0.80667394 8.722237 -9.676679 0.2700002 12.986422 9.477253 1.031729 7.9421363 -0.3035802 -13.879953 5.187014 -3.9731987 -9.023103 1.369453 -5.729142 3.8513162 -1.0566081 -0.0104326485 8.981296 -3.5361156 -1.6466799 -1.1344022 -1.0009631 5.1754794 4.396935 1.2503151 4.137591 -0.042273063 2.2491035 2.0497456 -2.5847318 -1.0677695 0.26973465 -2.0593486 -8.794611 3.8513157 -0.8716647 9.0511265 -4.1436496 3.7377048 10.61117 5.873315 0.5735535 2.7943661 5.0808997 -2.3037024 4.2013774 -8.884369 -3.7123115 -2.5902154 -2.2993484 -3.9095008 -4.489796 -1.3486768 0.8814231 -0.79209024 -2.1610086 2.1037242 3.552581 -2.5564754 6.642355 5.734276 -3.6038313 -0.7005679 1.0216372 -3.743265 -6.8450317 -7.458567 12.557198 9.656374 7.9165773 1.039607 -5.6740327 -0.9803295 -0.14619854 1.6972876 -0.8398704 -1.0484374 -2.8878462 11.433567 -4.70241 -1.0573394 -7.8069434 -1.392239 -0.44109055 2.7328117 1.4373854 2.183779 0.7034882 -6.183724 0.8770468 1.1367121 -9.549546 -9.762281 -2.0773728 6.9598083 1.2880372 -1.2406602 -3.1115768 2.8415632 -4.4662714 -6.473426 -0.6674934 -1.561338 0.65496266 8.172167 -5.163192 -0.19338296 -3.870659 3.357782 9.972588 5.693245 0.9326773 -6.8278556 -4.088773 8.8026085 -6.109285 5.025537 5.7066483 -7.281987 2.219435 1.9954278 1.6760067 -8.8363 -0.8958204 12.650501 7.0689254 -2.3654451 -5.016728 5.4803257 9.49632 -4.373287 -3.5092814 -2.6795897 6.9554152 11.144213 -7.0608044 -1.7965865 0.20253307 -7.2118783 -0.1645464 9.645817 -2.9090128 -16.970818 3.5177095 -5.407193 4.4560714 7.8959427 2.1078587 -1.5502874 -8.488795 -3.0359244 1.1683278 -1.014789 -4.3269143 10.879281 -4.282636 13.302939 4.5324526 -1.2910028 -6.314285 -0.7196609 3.5209115 7.54964 -3.6250913 0.8454415 0.16011487 4.499796 0.7903874 -4.016701 5.215325 3.5386071 -3.8084593 -11.350049 -4.2000356 4.3509665 -3.5698314 -5.6355515 4.1986833 -0.43087354 2.6820793 5.84378 -0.10987362 1.2961378 1.800377 -8.990096 0.02467592 4.7238846 -2.9833863 -2.8327866 -3.3124251 1.991412 -9.489787 3.4170604 3.5224605 -2.5194144 -1.9572695 -1.3919005 -2.3536077 4.721388 1.8493111 -2.412722 6.8913746 -0.83153284 -0.96232617 3.9536772 0.24985345 -1.3065478 5.2746015 -1.8031334 -5.003401 1.214732 -7.9264483 -5.004077 -1.3047322 -5.760157 -2.5209541 8.094129 -3.4815807 2.0321357 -6.9410625 5.2406435 8.802628 3.0028548 -1.3637828 -6.0536714 -0.3828342 -2.7420259 1.2030517 -0.3474508 -4.6062984 1.066603 -6.9873776 -6.28358 0.15759668 4.00627 -1.4932227 3.1158206 -0.9661348 -1.6723121 2.1860888 1.3439597 6.8457546 2.9645977 1.915233 -3.9506364 -1.5044968 2.6947103 -7.9016204 2.218501 -6.1120663 0.3674763 -7.28599 -5.585573 5.1225843 -8.540633 0.56364006 0.8742605 1.1759713 1.4501708 5.9826803 5.799097 -2.9598236 -1.1678493 13.354912 9.38472 -1.1467941 5.497022 5.644317 3.0985332 -1.6309196 -9.992741 -6.756435 -5.328626 5.7143955 7.5942473 -7.427644 3.070095 0.039627284 8.854262 3.2783713 0.39989433 0.32399017 7.3233266 -1.1706905 2.220723 -5.5951586 4.052148 -3.8845546 3.6356535 2.7028444	Myricetin is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7. It has been isolated from the leaves of Myrica rubra and other plants. It has a role as a cyclooxygenase 1 inhibitor, an antineoplastic agent, an antioxidant, a plant metabolite, a food component and a hypoglycemic agent. It is a hexahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a myricetin(1-).
12058	2.847873 2.5900824 -1.1285822 -2.143522 -2.2814884 0.46913788 -2.998368 1.2247527 -2.6473536 1.567735 2.5301487 -2.0347877 -1.1874248 1.8225777 -1.4689151 0.2561284 3.5547843 0.56382114 0.29597408 1.0626125 -1.0976093 1.9818774 -4.498525 -2.0196774 -1.0880277 -0.45892158 1.4810363 4.6078043 -0.9437912 -0.71081716 1.2088487 0.5455737 -0.5281929 2.160242 2.5794525 -1.2091713 1.1572964 0.20329693 0.22242983 -0.8291847 -2.248199 0.5250411 2.87705 0.1932085 -0.71856797 0.7270853 0.9385318 -1.9547324 -1.4246044 0.141963 2.2472906 -0.34117016 -0.9574571 -0.3941072 -0.7058444 1.6076508 -0.080657005 1.0671527 -1.7775779 -0.6574492 2.9484894 -1.3180717 -1.0178508 2.8189707 -1.1012856 1.5429422 -0.3990952 0.23062116 1.2515782 0.03639668 -0.127614 0.7674601 -0.8691207 -0.93687075 0.4381715 -0.96435845 0.11441806 4.1613026 2.252048 1.9551773 -3.673701 -2.5541792 -1.0897901 3.5061052 3.0375955 -3.3158007 0.3316845 -1.2868704 5.387535 -2.582933 -0.49318448 -1.1228753 -1.3203846 2.1613913 -2.773997 3.4334476 -1.7198358 -1.3010546 -1.9559027 0.5831437 0.6742517 -3.5290554 -2.9317882 -0.7671641 0.20872574 1.1367927 -2.3313591 -1.6717825 -1.6236768 2.4620085 -0.21245329 0.07354397 0.2289391 0.682656 3.57504 -2.7047975 -0.63701 0.88910604 2.326035 2.7931962 -1.3578076 0.460796 -0.6376548 0.6267022 1.4625016 -2.6079385 3.693428 2.1575232 1.206104 2.6078398 1.0580498 1.2208403 -6.4484 4.5213966 3.5220256 0.38235074 1.6106215 0.7142207 2.5215092 2.3807445 0.120412976 -0.58264655 1.2488606 2.5654657 1.1063931 -1.7150462 -3.0375483 4.378932 -0.21710213 1.2399979 -1.4354138 0.3649518 -0.7199403 0.042156577 0.0034984797 -1.3478556 0.42428833 0.9004775 2.6648698 -1.3010093 -2.790635 -0.90324825 -4.303575 -2.3521173 -2.6242619 -3.4313679 4.1268044 2.5825114 -1.6106639 -0.82879674 -1.931329 -0.20661175 1.731581 -0.45794278 -0.4380226 0.22879346 -1.2061071 2.6614852 -2.6155305 0.15692891 1.8506858 0.19089857 -2.2307458 2.258163 1.4473491 -0.41118926 0.6346799 0.575647 -1.8918896 1.4905713 2.9521306 0.77785206 3.5980504 -1.3736701 -1.9483206 0.74739957 0.61404765 -0.725489 0.5731519 1.865841 2.6582043 0.20925708 0.12553947 2.0020607 1.1191559 2.1620734 2.22399 0.03870046 -0.65005946 3.7985194 1.3468797 -1.6027627 -0.48353913 0.4738018 3.1408246 -0.28806382 0.66798073 -3.9719985 -1.516605 2.2095938 3.1058936 -0.6322813 -1.9271699 -3.0400958 -0.8569852 -0.71647936 -1.0408537 -0.8467091 -1.5923048 1.616567 -2.3931782 -1.5909687 0.066061854 0.11924234 1.3795576 2.415478 -0.8497429 0.28312656 -0.22076769 -1.8946769 -0.5955009 -1.6758122 -3.3985445 -0.14430678 -3.3838375 -0.50692284 1.3030884 1.6305865 -2.5104392 0.121496424 3.681259 1.3860083 3.0448833 -0.024302512 -1.4715186 1.925449 1.2878885 -2.0590084 -0.019239366 -3.1880207 -2.6544466 0.16471106 -1.6582949 1.2925915 -2.2777674 -0.44858027 -1.341245 -0.5385877 2.7530894 1.6572531 -0.5179046 -0.078848384 -0.037949048 2.3505738 2.7651482 -2.6779804 -3.2406008 -1.8449742 -3.0268679 -1.6139601 -4.2946467 -0.28739804 -2.27201 -0.22044371 0.2625294 -2.457355 -0.3527013 -1.6290148 0.8611376 0.3392284 1.4052149 -1.0177816 2.526961 0.14806318 -0.2566636 -3.5567622 0.5172092 -0.965883 -1.1212043 2.0313692	1-acetylpiperidine is an N-acylpiperidine that is piperidine in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acylpiperidine and a monocarboxylic acid amide.
118987312	5.3847075 18.222523 -4.131257 3.0594292 -0.56253004 -18.770031 -4.3781767 7.649869 9.915869 9.277426 5.808256 -11.134091 -4.5809383 13.970403 1.0145911 0.2618479 8.533977 0.50198436 -26.763964 13.740839 -6.6884184 -13.4874525 -16.847733 -3.1450393 -13.091867 2.1383169 -1.4347403 9.461686 -1.0475817 -8.413581 0.3859219 1.2733132 5.5227947 11.984222 17.437786 1.2128112 -1.0850687 8.126849 -3.0764337 -5.743721 -10.65783 8.0472765 0.7692982 -0.5516887 -9.787433 0.77228415 4.0942106 0.30816534 -1.3370305 4.836317 10.4474 -7.764902 7.897768 4.1148825 10.266172 -3.0146794 -4.215351 -1.6202781 -9.369265 -6.881159 6.155876 -5.420432 2.062336 15.553043 -5.6157436 -3.5941877 2.5063956 8.500296 1.515116 -2.6174264 -0.91064835 6.142806 -13.927206 3.9169707 4.55298 -3.345437 -14.386015 13.202878 5.7331038 7.1405067 -3.07171 -9.932533 1.5214772 6.2167835 -3.1299217 -2.6337333 14.267098 2.2087598 11.678084 -10.910573 -3.718203 0.42240727 3.5112739 -0.70611817 -9.208151 3.453977 11.585236 -3.9128578 3.123279 -6.9119363 7.0602813 -0.30385077 -16.678204 -1.7111542 10.420246 -0.5019754 3.942943 -3.0200486 0.24971288 11.385151 -7.948801 -1.5249187 1.0755792 -3.1841402 17.764908 -7.2960386 -2.1345313 -1.1020854 12.739324 5.7224956 8.346131 -1.1668491 -23.381655 -1.1364774 8.956979 -15.309262 19.969072 9.575964 -6.054614 12.302738 5.748653 5.248582 -15.644331 13.353651 26.184208 0.6366919 15.140261 2.5021417 12.5815735 15.629309 1.2356701 -1.8308977 0.41347402 6.469569 20.613077 -3.5670252 -9.000852 22.66198 -13.782566 4.632078 14.701174 3.9940863 -22.337656 -3.6979055 -4.1316547 5.309691 21.063292 13.460593 13.856186 -8.838447 -14.484234 -1.4351488 -19.995071 0.20020193 0.028240561 -10.470499 29.493147 8.052935 -12.264994 -5.870194 4.5354314 3.5575137 14.235922 -4.7737627 -0.91201705 -0.80262816 14.42188 10.2319765 7.4241467 10.870377 -5.9884377 -0.2716449 -8.108135 -4.997985 8.175162 -4.6975784 4.7424116 -6.359173 3.802753 -4.002994 11.029119 7.201285 3.3328495 -1.7096031 -2.8299084 13.121907 3.1855347 -2.9084556 -3.087956 2.713518 -1.6349317 -8.035887 7.740465 10.5301075 10.001486 5.1101885 1.9623308 -7.9526463 5.827838 10.201978 8.27877 4.6827784 -2.6682546 3.362905 -1.171512 8.830587 2.147153 4.8125978 3.422598 -5.565423 -3.6918693 -16.99092 -1.4819558 7.4564204 -10.940843 -13.87968 -7.145234 -6.0082817 0.8800828 -5.094433 4.722449 6.121522 2.9071596 4.09133 -3.7806895 3.1323571 12.987993 -2.0482967 -3.0295677 -7.9794316 -1.9436042 -8.593141 -6.6877904 1.9435437 6.976471 -4.4665427 0.25781637 -3.1337907 1.7109987 -5.074823 10.560878 5.183552 -3.0510647 3.0935755 3.8196948 10.528886 1.2266754 -18.727892 -7.1218915 -0.46086887 -4.8817887 -5.8583612 -4.249375 2.3979998 -1.3880336 -6.0265217 6.090089 0.22149941 4.2926764 1.6907939 0.16266736 6.244498 5.65274 -7.1584272 16.963253 7.9323688 3.2976522 -13.119431 -1.1847045 -0.6893906 3.6233766 -10.315231 -3.4399319 1.2082461 5.193479 -16.882483 -4.1041293 -2.9941587 6.9839377 -2.947137 1.2312055 -11.529623 17.892523 -3.1106617 2.6520786 -14.097165 -1.3557353 1.7559998 4.097414 7.785313	2'-deoxycytidine 5'-monophosphate dimer is a cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of 2'-deoxycytidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite.
16639	-1.3430207 4.055735 -3.0734122 -0.26485026 -0.7012894 -2.624399 -3.174854 2.3501375 -2.9384866 2.2013783 2.5361621 -5.1127553 0.6743422 2.8457863 0.13459663 -2.5096612 1.2191767 1.791059 -6.0064673 1.4967604 -3.3954532 -1.0841181 -0.76682234 -4.546316 -0.83361185 0.3071008 -0.717371 4.7404313 -2.0232074 -5.271237 -1.7575953 -2.751573 1.3722581 3.4028456 1.4644861 2.5929284 0.4943115 1.1206764 -0.4291724 1.1058058 -1.2755948 0.4860477 2.2837806 -2.1721823 -4.837907 -1.5086316 3.7520354 -0.77430403 -0.055266216 0.8866145 4.730731 0.96022594 2.273654 2.4741735 -2.203558 -1.6864663 -0.95349044 -4.4322963 -2.8939872 -0.5824387 0.39137685 -0.7223835 0.061576035 3.616217 0.041428328 1.5035768 0.12515332 1.2929978 -0.0039239675 1.1907675 -0.8232322 2.078318 -1.8526971 0.12642737 0.35903805 -1.702679 -1.6056113 4.92759 3.0051022 4.3427467 0.74608237 -2.9129996 2.1842294 3.741681 -1.6017991 -0.755195 3.019701 -1.5871128 6.823139 -4.011519 -0.33162194 -2.293267 1.4910085 0.3453306 -1.3968352 2.2189183 0.3551631 -0.3420552 -2.4551787 0.6307189 -2.1618378 -1.1484137 -4.258443 -0.29100677 2.46976 0.97503906 1.7335813 -2.4173095 -0.4295953 4.5934772 -1.244889 -2.6696384 -5.0102463 -2.519792 3.3496656 -0.8095545 2.7175212 1.1437575 2.0167387 4.160903 0.6108981 -0.9846286 -4.952959 -1.4219103 4.693997 -5.822787 4.956712 4.0718894 2.0168784 2.9639971 6.3353486 -2.3708131 -5.4481926 2.5648136 5.659059 0.9702607 1.4629599 -0.78185785 1.6931304 3.8829334 -1.3854082 -0.1598493 -0.34331065 3.876691 8.166275 -2.8521245 -2.3155785 3.9853141 -3.0337372 0.41586417 5.5917244 -3.2619116 -9.216859 0.9395219 -2.240478 -0.6555262 3.7568545 1.4047325 2.6049035 -5.3822036 -2.4647214 0.29409328 -6.688019 -1.7422208 3.5038817 -3.506088 8.467957 4.403601 -4.302241 -1.5572594 -0.44712976 0.42577875 4.6776156 0.11929311 1.3598546 -3.0043015 3.3748584 2.1550875 -4.0849824 -0.848776 3.5809102 0.78389025 -3.338745 -1.563801 3.3227854 -0.1821161 -3.8664892 3.6884112 0.36402172 0.61745244 4.2238493 1.9988707 0.17778678 -1.3626974 -2.444797 0.35632598 2.4242058 1.3276633 0.47530532 0.6405023 -0.4319465 -7.2000833 1.3601246 3.328339 0.7883068 0.7489626 1.2752056 -3.35474 2.516783 2.000557 0.81645495 3.8123145 3.428648 0.19280374 3.910347 0.70182127 -2.3341463 0.7831657 -0.64310163 -1.8048172 2.3843188 -6.2318525 -3.6891239 -1.1467161 -8.787251 -0.3694107 1.9898617 -3.1469293 -1.4450735 -1.434415 1.2480211 4.9511185 1.7885026 -1.21805 -1.5568373 -0.42210597 0.8415072 0.31681398 0.8649311 -1.1093546 -0.37005925 -5.3422565 -2.9460285 0.6584842 -1.0960798 -1.9376994 3.4576602 -0.36565876 -4.0156775 1.669997 4.5702634 4.073767 1.2524409 0.2891338 -2.5322864 1.2912946 3.5740764 -3.6203094 -1.8593686 -4.460676 -0.8158219 -2.4620085 -5.820364 0.9741174 -2.9976158 -0.98632133 -1.6299508 -0.90094674 2.729358 2.5517645 0.94167274 -2.7608669 0.13541278 4.209485 4.846695 -2.2534103 1.3489349 2.1569226 0.23165852 -3.0023172 -5.5360804 -4.4006367 -3.8530345 3.8179433 4.538039 -1.364975 1.1613882 -0.091107674 4.1986985 1.0154171 1.1761254 0.26935333 6.030243 -2.265405 2.6580615 -3.9299583 2.6513176 0.11610194 -0.7107276 3.5449255	Mofebutazone is a pyrazolidine that is phenylbutazone lacking one of the phenyl substituents. It is used for treatment of joint and muscular pain. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic.
44259712	-5.0352287 1.17803 -1.3354886 -1.7311926 -0.65636283 -9.129938 -6.384845 -0.13014627 1.3625566 0.6268465 11.029443 -11.512687 -0.39634693 17.585941 9.905573 0.28014818 7.2967944 -0.5822494 -15.427642 8.321018 -2.5952938 -6.5996146 2.1841273 -5.9607563 0.5551394 -1.1892421 -2.2117405 10.862856 -2.6889658 -1.7094206 2.0019643 -1.2923958 5.7714586 5.5927057 1.6956946 5.158459 -0.7476207 2.7111309 2.462322 -3.4735506 0.098041356 3.210278 -3.699576 -9.865639 5.984985 -5.7346697 9.108386 -7.057243 4.965529 8.8948345 6.913111 -2.5245957 3.6611593 5.6815434 -0.7408357 3.8586643 -6.7305713 -4.292591 -4.5060835 -3.2431002 -5.10004 -3.9612234 -3.8999531 4.269132 0.3244577 -4.450977 2.1528625 2.2246456 -0.4674781 6.13919 4.4110684 -2.8655238 -1.0224941 2.1262615 -3.4215097 -5.069558 -9.638543 14.913079 9.8345 9.702397 -0.7843594 -6.29422 -1.076163 0.14564621 2.8989837 -1.0262759 -3.3904142 -4.8488955 14.004605 -4.616162 -3.2526722 -7.011489 0.9051378 -0.6924632 4.3300843 2.0823073 3.2733018 0.6494052 -2.6759 0.15057501 0.34994295 -10.588957 -8.845905 -3.275908 4.855054 3.762435 0.33936033 -7.969213 3.5864248 -0.6833374 -6.054334 -1.2478318 -4.723295 -0.06938699 8.870509 -4.0483456 0.57561487 -2.03416 3.1910923 7.4492474 6.940251 0.8380791 -4.776731 -2.302715 9.448448 -9.522947 7.3555756 5.400371 -8.673194 2.9337752 3.0419636 1.7975345 -10.283436 1.7526294 13.063489 6.8712687 -1.4341649 -3.0124896 4.8821263 10.355039 -5.73208 -3.2676983 -4.7129617 5.4017196 11.760569 -8.558986 -1.8287029 0.12049276 -6.332626 1.3249478 9.147388 -2.6358876 -17.30709 4.326303 -4.8380857 5.7977667 8.001306 0.95027554 1.685392 -9.646268 -6.093588 0.8155333 -2.1173122 -3.7086926 13.428141 -4.796963 12.277039 7.54698 -2.8217576 -4.6158333 2.5023258 4.0516825 6.873818 -3.204413 2.5516975 -1.0465453 5.2275057 3.1540556 -5.117113 2.8672605 3.9749465 -1.7797447 -9.300016 -4.748019 5.1556063 -4.110141 -7.1257763 5.1320434 0.763081 2.5960727 3.390049 -2.057232 2.228279 0.5961944 -6.867455 -0.44342566 3.609449 -4.4995794 -1.3480109 -2.5724292 3.0400267 -6.873692 3.5904186 3.7550337 -0.90836006 -0.93734616 -2.900982 -1.3448381 4.2906866 3.0217423 -3.791799 6.1678123 -0.40909714 -1.3161764 4.713491 1.2577323 -0.7766109 7.213835 -1.2338865 -3.5281398 3.3951938 -9.064144 -5.8960447 -0.93315834 -6.5992565 -3.1095839 9.934002 -3.5012684 1.7643856 -6.510564 4.851309 11.248796 1.5817494 -3.496795 -4.0982394 0.362147 -2.8266 0.9783431 -1.1593527 -3.2030342 0.63762903 -6.112382 -4.864073 -0.90473294 3.0096734 -1.2984265 4.694663 -1.2526411 -2.6605167 1.2107321 -0.9652533 5.839746 6.5449443 0.521568 -4.2302337 -1.6160614 1.7531062 -7.318739 2.535889 -6.8137994 -1.5596954 -7.427565 -5.888653 6.189845 -7.661954 0.39338315 -1.9072673 1.2002949 0.094082765 6.127301 5.036882 -5.1584735 0.27962786 12.148988 11.513265 -2.0644448 6.046627 5.8350043 4.40423 -1.9262223 -11.911449 -7.2033944 -8.960479 7.8853045 8.33493 -6.2184496 5.4428253 0.34055573 8.413943 1.3089288 0.721338 1.0557705 9.533007 -3.5795205 3.3004692 -5.1215925 0.6456499 -2.9384549 2.9763236 6.3631735	3,3',5'-trimethylmyricetin is a trimethoxyflavone that is myricetin in which the hydroxy groups at position 3, 3' and 5' have been replaced by methoxy groups. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a myricetin.
146170844	6.492239 4.7527246 -0.096802115 -1.7317208 -2.0265725 -2.6043115 -3.5937436 3.4654624 1.9952463 6.7710757 8.0973835 -6.236028 -1.5322273 9.200518 2.7419145 -2.2010655 7.7398596 -1.1848701 -6.7480607 3.2852662 -4.0298896 -8.6218405 -7.300028 -0.26519227 -6.8385205 3.1366618 -0.6949688 9.74191 -2.2160995 -6.298622 0.017802212 0.70303494 -1.1039554 4.8178344 8.613837 0.5850513 -0.07932961 3.9616761 -3.880286 -0.526654 -5.2496104 3.2763047 8.704574 -4.113582 -3.0669582 0.27223772 2.6993694 -1.6789743 -1.4107172 1.6811223 6.6968284 -5.7532263 4.466783 1.3538427 3.6754017 3.7717333 -0.5483093 2.7412825 -3.2773082 -1.0919969 6.678323 -4.907869 -2.293919 8.786269 -1.4730866 -1.9856231 1.546757 3.2248921 2.4037771 -3.2738385 -2.6022682 1.6148386 -6.599278 -1.4246676 2.6841252 -1.8743438 -1.8237884 6.3706336 2.5187569 2.9558933 -1.9164592 -2.549347 -0.54812086 3.6213663 0.63046724 -1.8577546 4.67935 -2.4348555 8.376195 -2.7028573 0.43138716 0.15041241 -0.6157236 0.8340945 -1.9864526 4.507561 3.663791 2.059989 -2.1443958 -1.1599543 2.2964866 -6.2493224 -4.8192625 0.7508032 0.83624333 2.310741 -2.5062907 -7.5813727 0.7647772 6.418512 -6.549581 3.085006 -0.084714204 -0.98293066 6.929992 -2.364585 0.3043274 -4.460152 4.934883 5.8356366 5.099527 1.8327298 -5.660003 -0.618889 5.9613233 -9.490943 8.015771 2.1591628 -0.55347353 7.16605 2.1538973 1.0897683 -7.279438 2.779793 7.1949725 3.7862463 5.129722 2.2351456 7.5531588 6.693958 -2.5644546 -0.41281262 -1.0005994 4.0784597 3.8830862 -6.7957463 -3.1985724 6.7319436 -4.4526525 0.98242074 -2.1123521 -0.5533023 -7.892823 -0.23478983 3.1730213 0.021671623 4.1984386 6.0719304 6.0013494 -3.7297685 -3.2744088 2.9327283 -6.0269637 -3.139234 -4.8903937 -0.97323215 5.743054 2.5430918 -6.3798947 -2.5841634 2.8222904 5.8277936 1.0671042 -0.10890872 -2.7844002 -3.1120496 0.25497264 5.532891 2.6647916 0.7098486 -2.77225 3.8413863 -4.6822777 -1.7804923 2.925951 -1.4324195 -2.9780698 0.787986 1.146405 1.2332786 4.8817234 5.743794 2.3564258 -3.0235062 0.01635927 0.21754627 3.8171556 -2.7206697 -1.62181 1.9461205 -1.1976848 -0.9852274 5.0992126 8.222444 1.7358124 3.193096 3.2377532 -0.23309016 3.6870723 6.249543 -0.05756664 -0.60791314 -4.59501 -4.144089 0.4150579 0.3135673 0.68110406 -0.22016263 3.4087682 1.4792062 2.342433 -4.1652203 -4.256293 -0.3429649 -1.2434986 -8.100144 -1.452518 -0.21578884 0.689555 2.7787704 -1.9561932 2.7988894 2.490318 -3.856579 1.5183597 1.5963644 5.3698997 -2.8663673 -0.5868517 -7.2026167 -1.9589366 0.7939354 -3.2069018 -0.34546453 -2.2011096 -1.1084447 0.030679509 4.383262 -1.1022941 -3.2468805 1.1748276 2.1289003 -0.589191 -0.6342641 0.45861447 6.9455347 3.3120291 -5.5144687 1.1556016 -2.2516603 -5.282667 1.6370684 -4.2043505 -1.1580135 -1.7968981 -3.0894566 1.5655439 -0.93128455 2.7493153 -1.6738057 0.87323534 0.87252027 1.0594687 3.9621809 4.857002 -0.7657231 0.054559194 -1.5132108 -0.6868026 -2.4419591 -4.486842 -3.9776564 -3.5010884 -0.4403204 0.83629423 -5.5915985 -5.335628 -0.8705008 5.4492254 2.4149861 4.5126395 0.28905004 7.2692723 2.4914486 -2.1684856 -8.009569 -0.82701534 0.5814607 0.80102086 6.2442245	Drimenol phosphate(2-) is dianion of drimenol phosphate; major species at pH 7.3. It is an organophosphate oxoanion, a member of octahydronaphthalenes and a sesquiterpenoid. It derives from a drimenol.
70912	-1.214931 1.4890499 -0.9435523 -3.6505022 -1.9375985 -4.559134 0.2679656 0.7773065 -0.9582762 0.30741444 1.636131 -4.0064116 -0.19421639 -0.06931871 -0.5385897 -1.4856709 -0.40677577 -2.189262 -4.1208563 1.6314855 -3.3039439 -3.3053346 -1.6532054 -2.917779 -1.8893354 -0.9679779 2.1958168 3.012092 -1.2772832 -3.4231472 1.0115061 -2.372908 -0.6984093 3.0358725 2.545785 2.6853232 -0.5854817 1.417553 -0.21737872 3.2781947 -0.16131735 0.518226 -0.9721126 -1.2023051 -4.4085155 -0.633864 0.3258257 1.5993133 -0.12780145 4.1169314 3.1043248 0.60727525 0.7970034 2.5989451 2.7357974 -0.08050246 1.7916235 1.1754916 -0.5264609 -2.0146897 0.13973264 -2.9332206 3.4790068 3.5375717 -3.5925553 2.60025 3.73324 1.9210184 0.37728786 -0.10281355 0.55078757 3.1200316 -4.938109 -0.6445751 -2.1430957 -1.0211906 -3.51108 0.4754702 1.2448113 3.105717 -3.76974 -0.6488457 -1.8483676 3.2872307 2.700739 -3.0977771 -0.4573318 1.0807505 3.8307276 -0.1128036 -1.3041532 0.09651842 -0.3346378 2.2811794 -0.7546898 2.0440345 0.8352711 0.51171213 -2.3217654 0.5934539 1.4905328 -0.22981924 -2.1658967 -1.7940736 -0.18257885 -1.294016 -3.1260393 0.45463985 -1.0060972 2.56344 -2.512994 -2.4897652 -3.3940265 0.23268567 -0.005852893 -1.3877358 0.9663565 3.562915 1.0026182 3.5492046 0.7464671 1.1103588 -1.0226107 0.12530431 1.0312849 -3.5849323 5.592812 5.3377075 -1.1358913 0.83695316 4.73202 0.8056849 -4.813348 3.7891464 2.479913 -0.9150098 -1.3108889 0.29373798 7.4669795 0.9413887 -1.730003 -1.3793118 -1.0440743 2.9190075 4.2835116 -6.5443134 -1.4442515 2.2098317 -2.839581 -0.50171566 -0.7459819 -1.2607836 -4.4339485 3.055148 0.9372742 -1.5699596 2.4449785 2.0030224 3.900547 -1.5836685 -4.4618278 0.5921211 -1.6298615 -3.5518293 0.17372818 -2.381939 4.844911 2.5116525 -2.9906054 -0.1582664 -0.5202737 4.14604 1.2789031 1.6319172 -1.3261646 -2.3820755 5.739608 6.0591345 -5.2109895 -6.228028 2.2765317 -0.87475467 -2.6141942 2.4014754 2.4060745 1.6846571 -2.286697 1.7159264 1.5817571 3.4428842 3.2785194 3.56012 1.6473886 -2.656562 0.30276465 -0.4437359 2.1341698 1.7705864 1.3639588 0.040285848 -1.8161252 -0.43972453 0.34891027 3.4261703 -1.2877175 -0.811543 2.9535027 0.6177918 2.0958421 1.6700866 0.80396616 -1.1935602 -0.6370568 -0.93598986 0.927411 1.8593167 -2.6936533 -0.6853145 1.9619128 0.5811769 -0.5382406 1.7091255 -2.8361971 1.7907616 -4.5331974 0.7342487 -1.4063765 2.798449 -3.182929 3.1238084 0.6262884 1.6262373 -3.6114717 -1.6030548 2.4810092 0.76461387 1.274643 -0.18216036 -2.2995768 -0.54421026 0.013023011 2.3662522 0.74309105 -0.9415262 1.4981184 -1.3672063 -0.5925759 -0.45058325 -2.7262683 0.12182306 3.1800764 1.5516313 -0.5106257 1.9777839 -1.5282608 -0.9118569 2.6040874 -0.4566894 0.6850513 0.7785993 0.93074137 -2.4835045 -1.2162148 -0.014538143 0.2622822 1.4711993 1.6244636 1.3572087 2.7499137 -1.8805829 -0.14029618 -1.5472649 0.56839216 2.9365256 3.1785436 -0.3330552 0.059377223 1.1473637 -0.47867763 -0.62859994 -4.281254 1.732086 0.58182526 1.8774633 3.7710562 -0.6332828 -0.2970204 0.70601845 2.3537045 0.3322276 5.588194 -0.7752137 3.3495927 -3.6373198 -2.1013517 -4.561115 -0.8415276 -0.15004954 2.1382382 1.2776324	N-acetyl-L-leucine is the N-acetyl derivative of L-leucine. It has a role as a metabolite. It is a N-acetyl-L-amino acid and a L-leucine derivative. It is a conjugate acid of a N-acetyl-L-leucinate. It is an enantiomer of a N-acetyl-D-leucine.
440324	1.1725425 5.037342 0.47259182 -0.48524606 0.18884292 -5.86108 0.4021689 2.0313332 -0.0066445917 2.5118706 3.2414768 -3.040866 0.22856735 1.4341524 0.1219079 -0.4901165 1.1592634 -0.30913222 -7.297136 4.5374913 -4.1572742 -4.661162 -3.8487947 -3.0467846 -3.8789542 1.8886043 0.8260106 3.7065353 -2.0437143 -3.0457332 -0.99795115 -0.63239765 -0.44856632 3.9056458 4.17701 2.298052 -0.8863328 3.6137357 -0.5650145 1.0567932 -1.2697777 0.69438714 -1.0959963 -0.64874196 -4.2689905 0.575095 1.9396025 -0.057442874 -1.0577413 1.678114 4.2673993 0.13225925 1.852597 2.6376991 4.0791435 -0.82866526 0.59705293 0.6124471 -1.7578785 -2.442763 -0.21453491 -3.9070926 3.7416558 6.087501 -1.652683 0.5526579 0.92716044 0.16501541 0.79258734 0.9550048 0.2398792 2.6564841 -4.6668296 1.1955835 -0.28921095 0.19498935 -3.968554 0.6672053 0.67811847 1.9993227 -1.6702642 -0.98802763 -0.57062644 1.5383308 -0.23939005 -1.7207347 2.498652 1.7011948 3.9058566 -0.7285119 -1.2658029 0.12518953 0.92820776 0.88545614 -1.3439827 1.4291817 2.9955127 -1.2829658 1.2247922 0.47784936 2.9211729 2.4445553 -2.386664 -1.791141 -1.1359731 -1.8154442 -0.97843933 0.86070174 0.9195919 3.7628467 -2.802654 -2.6515195 -2.9538546 0.5858743 1.7569761 -1.0051913 -0.9155539 0.7286909 2.4341424 2.0686328 2.5462642 1.7088054 -5.5332303 -0.5537158 2.0195475 -3.1888742 5.679872 4.2472577 -0.9433588 3.0035117 3.436752 1.1393561 -4.186099 4.169503 4.832678 -0.4540614 1.7356656 0.07473104 6.0418925 2.4099863 -0.81221503 -0.1981723 -0.8852283 3.2193096 6.160549 -5.096655 -0.9494091 4.764962 -3.2185898 1.7607685 1.992537 0.7351235 -5.2228 0.2830345 -0.21646184 1.3954755 3.314881 4.1976624 4.8109946 -2.3700624 -4.474694 1.0948126 -3.4549744 -1.9961325 1.2310157 -1.8150918 6.1542234 1.9953637 -3.4828875 0.21962452 1.0590229 4.5095267 2.2376227 -0.611164 -1.1814011 -1.3049585 7.3282146 3.8709915 -0.69523 -3.2445447 0.15761411 -0.66596323 -2.712017 0.7217787 3.159269 1.1494646 -0.40855324 -0.86501944 1.6428918 1.0578289 3.0094604 4.276333 1.6783681 -2.7604089 -0.543541 1.8658319 1.7993509 0.5351737 -1.101838 -1.466714 -3.3746183 -1.4526515 3.4051454 2.458058 0.66590667 0.34579378 -0.09409823 1.3166509 2.7542536 2.6651292 1.3225049 -0.39069065 -0.1581229 -0.1461429 0.7428763 2.2746074 -3.0386193 1.6524612 4.2044024 -0.603228 -2.5939198 0.47814497 -0.6186615 2.6480384 -4.6659093 -1.5725884 -1.6041579 1.5287007 -1.5830755 1.4064709 1.7082475 2.9937627 -2.1915264 -0.2096296 0.06506681 -0.44237363 2.6009617 -1.2857361 -1.8048763 -1.6100633 1.1982378 1.1892656 1.4090606 -1.6632086 3.0683613 -1.0757678 -0.80355597 -1.3766322 0.08807653 0.60684836 1.9184974 0.74596274 -0.1073589 0.93081665 -0.4958873 0.22480664 1.389006 -4.573849 -0.57306635 1.0462403 0.7713232 -1.689278 -1.5270302 -1.8153609 1.6993307 -0.25183845 3.3537743 -1.0708736 2.8897634 -2.5338323 0.6500107 0.46504053 1.7982574 -0.7165297 4.4535127 2.7180111 -0.931768 -4.153506 0.10010229 -0.9036553 0.74091053 -2.0598903 -2.5412512 0.9210323 3.0119224 -1.9627153 1.2850577 0.04553271 2.2783434 0.14826508 3.7082577 -1.7589096 2.564969 -3.1611173 -0.17222644 -2.61198 -1.933714 1.2732296 3.6835191 1.6704918	S-methyl 3-phospho-1-thio-D-glycerate is the methyl thiolester of 3-phospho-1-thio-D-glyceric acid. It is a carbohydrate acid ester, an aldonate ester phosphate and a thioester. It is a conjugate acid of a S-methyl 3-O-phosphonato-1-thio-D-glycerate(2-).
91858106	-4.2054358 19.20837 11.432321 -0.19947658 2.0860345 -48.77397 4.7709417 -1.2799221 30.273575 9.409017 -2.876828 -13.371347 -24.792517 20.36059 13.207068 -7.3100414 13.0285635 -19.481459 -59.27939 27.889896 -13.429978 -33.228283 -26.185822 -11.698046 -23.309532 6.2913923 4.1779222 13.9232025 4.14956 -11.942242 5.1340213 -3.114402 7.6312428 20.595943 42.810028 -2.3041568 -12.521162 23.906015 4.8411355 -0.95079565 -28.835072 7.286463 -5.7067704 3.2376742 -6.235838 1.6402338 -2.633173 17.273994 -2.164983 50.411026 15.910955 -7.4717197 23.487358 1.428534 35.29599 1.184654 -10.28978 21.854311 -9.662134 -4.867408 8.811351 -18.40432 0.20231885 13.557426 -12.756679 -2.7520673 8.153005 10.7774 -3.549361 -19.9135 1.240067 11.500389 -19.355614 11.797248 2.066236 -15.997404 -38.25235 28.884022 -4.0756397 4.873057 -17.939657 -16.824308 -11.648433 5.5739017 11.590028 -2.8426824 23.240803 6.7299285 17.267796 -9.305365 -1.165027 -2.5971785 -1.9488904 4.2536817 -2.2393744 -14.313219 19.226805 8.846613 0.3238781 -8.556858 22.081318 -1.3280067 -32.66157 -0.37083837 23.382853 11.812678 0.18781486 6.077934 4.808779 8.4254675 -16.019356 16.389698 13.341403 -6.5551405 35.598297 -23.029364 -12.044073 10.321469 25.456903 19.096634 24.213034 8.311029 -30.140692 -8.360663 13.252937 -47.3589 35.918278 17.923626 -30.365482 17.849356 -1.373886 8.002405 -25.679543 36.827255 52.005917 12.513447 14.744754 -8.127477 32.957905 32.123432 -21.987782 1.1378579 11.270475 8.778447 53.194416 -14.658854 -19.869783 37.369278 -30.443644 6.943095 23.961552 10.173 -22.006021 7.5078588 -1.6323476 16.764198 44.19122 24.024298 45.685368 -9.79957 -41.793503 3.1212928 -19.167072 -0.6636168 14.106705 -5.568199 69.27469 16.014343 -23.112045 -0.91839004 18.593155 26.19005 19.317156 -7.9857473 -7.6924763 3.6572642 27.786615 26.80033 -5.9119434 -2.256976 -27.439623 6.181795 -23.447334 -0.7797331 2.6894145 -10.265133 10.667374 -21.599947 7.8365054 -3.6755655 14.528259 12.97281 4.3607574 17.663197 1.355745 19.451527 3.1854932 1.9556551 4.291587 5.3873186 4.8767443 -2.2766144 13.629785 31.54364 14.579227 -2.5758743 -8.512273 1.513488 -1.1393999 20.963501 5.356546 -5.6161513 -20.50156 -10.417623 -13.815585 18.936813 -4.3125496 1.7891952 11.829687 -17.437048 -6.9406724 -6.2683454 1.3806416 23.030582 -8.7248745 -25.277718 -23.513077 5.4517937 13.63723 9.406367 1.8151294 6.27709 9.238275 5.985228 -7.130765 2.0826755 28.75613 -1.5502849 -32.950176 -14.363905 -10.106965 -5.915106 -2.0950685 -3.5478463 21.293695 7.3330493 2.8611677 -17.413122 -5.3248873 -4.9675717 7.292136 7.568977 -17.170141 13.147596 18.763441 21.298662 -1.2069603 -36.597607 -17.460407 9.759927 -19.298475 -15.328225 7.9013834 -1.4091655 5.006645 -11.304776 18.015514 11.29703 22.046352 -3.2618437 2.6818228 2.625465 0.83942914 0.7054666 38.12389 36.064194 -2.012945 -17.04097 16.900137 14.771122 4.364039 -9.447699 3.2216752 -0.7769996 24.14659 -21.382757 -15.260808 -11.518584 29.576517 9.127894 7.9416203 -12.125518 41.537716 -2.1473076 11.666835 -32.992104 -4.6984944 -9.924482 19.556223 8.684425	Beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp is a mannohexaose consisting of three beta-D-mannopyranosyl residues, two alpha-D-mannopyranosyl residues and a D-mannopyransyl residue joined in sequence by (1->2) glycosidic linkages.
102026333	-2.8803678 14.674564 6.634101 -3.9875948 1.2719005 -35.232235 -6.5832424 0.21640325 10.666698 8.081613 12.954541 -17.003208 -5.893474 19.525341 13.3760395 -4.5833473 11.255342 -7.7820606 -43.469246 22.12357 -9.32131 -22.837362 -10.81705 -17.09364 -15.578024 4.1821246 5.273568 20.90552 -1.5151716 -11.794213 2.5618536 -3.7198782 7.884351 15.039143 25.818733 5.9002357 -1.6069462 16.48268 5.070928 0.620615 -15.264865 6.9064116 -3.3528273 -5.395201 -1.493972 -3.6208067 6.071933 0.62225425 -0.7006098 27.908718 17.16302 -3.2097425 12.225594 3.5920486 17.7426 1.3278747 -10.179547 8.140775 -4.9036784 -3.2839901 0.5331038 -9.680857 -3.7352881 11.335144 -6.6864095 -1.4763145 4.6625853 5.376862 0.8814028 -11.01041 5.8559475 6.5481887 -13.361566 8.649933 -2.0408268 -10.014539 -30.239605 25.775993 5.870548 13.152296 -9.926636 -14.628777 -5.8438993 4.0541334 7.2824283 -4.391666 4.2583275 -1.2249068 18.913023 -9.993301 -3.2006466 -6.7327724 3.914765 4.229925 1.3533341 -6.4748855 13.626506 2.0114717 -6.1963186 -3.9398274 12.063568 -7.0233264 -22.416769 -3.5893414 12.250527 9.540527 0.50761485 -7.1606703 7.1031585 6.8293443 -10.951164 3.895218 -3.2472997 -7.358556 25.378101 -13.080611 -4.3121123 9.694085 14.667612 15.162992 18.933487 0.9502794 -16.040913 -7.154194 15.192326 -36.185738 25.531094 16.913105 -20.887968 13.002805 2.8129673 2.8859003 -22.944502 18.09065 34.925472 11.009394 6.2898026 -8.690925 22.393084 24.404543 -11.668867 1.7959676 3.0869007 7.588886 36.845825 -20.86289 -13.705958 20.360863 -18.647846 5.130401 19.086672 0.8185252 -24.25619 6.910582 -3.121619 12.97343 23.895647 11.903185 27.755371 -14.367635 -27.844475 3.8884006 -8.702011 -4.978779 18.60927 -5.3018484 42.689148 17.789251 -14.756686 -2.5295708 10.230473 18.093 14.754332 -3.6619139 -0.45351458 1.6260222 21.438639 15.228256 -9.634799 -0.56037223 -5.73994 -0.2813474 -22.66635 -4.3918786 6.9828176 -6.5967207 -4.6128526 -9.241892 0.22088236 -0.539671 13.714048 6.513334 6.402344 6.6307263 -1.4895061 12.377241 9.674862 -1.2360861 4.6035657 1.718265 2.2847598 -6.8951907 9.9995 17.793886 6.8797226 -3.6084874 -5.04374 -3.055613 6.0416923 11.294151 0.41649055 3.0817397 -5.8044195 -8.310322 -0.093685165 10.065067 -4.40775 1.2790818 7.537269 -11.504992 1.4137893 -5.2813835 -10.20338 11.384455 -11.714438 -10.269485 -7.2954764 2.087966 6.6432924 1.5703405 5.727953 14.148715 4.286715 -2.7926877 -7.0571704 -0.3837353 12.738477 -1.7062154 -19.440872 -10.5608635 -5.638235 -7.663262 -3.2637565 -2.9474928 12.313526 3.0347912 0.94438595 -9.275361 -6.310072 1.1207689 4.925922 11.274143 -3.874828 6.8082542 4.8680663 9.491278 3.739385 -22.887388 -9.21587 -2.851253 -10.055116 -14.468047 -3.3162837 1.3025465 -4.374041 -3.2724934 10.63111 5.3695436 10.222921 0.9358704 1.0349349 -2.7008657 3.0454328 9.404306 23.828857 17.030642 2.704079 -1.5844859 12.082901 6.053337 -9.157072 -7.754573 -5.115641 5.929517 16.363796 -12.236491 -0.102663904 -7.455016 19.866556 6.278756 4.6660943 -3.9759398 26.647615 -3.3189766 8.776 -19.233839 -0.74091566 -6.1238523 12.439677 12.544587	Curcumin 4'-O-beta-D-gentiotrioside is a glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has a role as a plant metabolite. It is a trisaccharide derivative, an enone, an aromatic ether, an enol and a glycoside. It derives from a curcumin.
86289786	1.675297 3.7042873 1.0455358 -5.235483 1.1146246 -7.931511 -1.3395922 4.325094 0.21561384 3.6005216 2.128296 -6.3173842 -2.8329115 0.89918363 -0.010949291 -1.8321077 1.6553553 1.8267194 -14.132291 3.1627836 -5.8171663 -8.62826 -3.3571334 -11.068734 -4.899823 6.580886 0.5099099 8.941889 -3.6089053 -5.046591 1.0477831 -3.4946692 0.9766654 7.0798044 10.151825 4.570392 -5.401815 14.076957 -2.7222319 4.7988157 -6.4957304 -4.6612883 0.6598706 -0.60955834 -7.685161 -0.94802916 -1.7506348 3.1111798 -0.18503404 10.578134 6.429847 0.3892715 7.009361 3.2944996 7.256555 -4.1173105 -0.22122933 2.144814 0.17416 -2.0577345 -0.48095995 -9.28294 0.703793 11.793762 2.4630282 -1.1452367 0.32847798 0.88649607 2.5884714 -4.6866956 0.071114 0.79342735 -6.6019354 6.3985815 -0.6889099 -2.431434 -5.8515964 7.9841137 0.8738128 2.6131704 -9.216178 -4.4801903 -0.12744546 5.6369023 3.561733 -2.2719371 3.9746776 2.3429947 11.019438 -5.7132435 0.91016316 5.194491 4.4993176 -0.19057772 -0.48886436 -2.1409001 2.8184326 -1.1416347 3.9948637 3.4442506 6.550949 2.3730433 -6.975703 -1.7540675 -2.3252428 6.275253 -0.62330836 0.016842686 2.2935636 9.085997 -6.100938 5.59609 -3.5947623 -1.1755815 5.8498955 -4.4251738 -1.2048049 4.297118 6.877515 8.632431 9.982924 3.9601693 -9.207729 -2.1558285 4.1916795 -16.81759 9.576084 8.661958 -4.0124097 6.0378757 7.7213244 -4.6166763 -7.7528505 7.502106 10.950999 0.13267003 5.703959 2.277265 13.829738 4.209974 -7.57459 1.2472315 0.30821478 4.9829993 13.463645 -12.315512 -7.589017 13.749732 -10.05169 2.2833233 5.467224 1.432787 -7.1725407 2.365414 -4.9573827 4.982173 10.754232 10.707827 15.980831 -2.4703295 -13.742178 1.5121019 -7.130128 -5.075207 5.511642 0.047283947 12.603706 10.344467 -6.951602 4.877236 5.9033904 9.176298 0.9620184 -0.21930018 -2.6572063 -0.93645054 14.145154 7.48609 -10.036008 -9.169845 -1.1282848 0.8741366 -7.5401216 1.5837246 6.1742163 2.7744873 -1.8026676 -2.3425784 4.235039 6.572378 5.194362 11.236023 -1.1693107 0.05033715 -0.47543237 3.5427625 1.3302711 5.9211993 5.331331 2.217228 -5.832846 -0.37057713 4.8556995 7.608902 2.8078182 -6.570857 -0.22912148 0.04756125 -0.7952418 2.931316 -1.488311 -1.3677981 0.41402036 -9.0703535 -0.014858425 1.8617381 -5.654614 -1.8337452 6.525848 -4.2671957 -2.9788492 3.798717 -4.46789 6.1870303 -14.476783 -1.480169 -6.7750006 1.7935402 -3.3191218 5.8132944 0.4661342 1.6273456 -3.3598537 -2.5955815 -1.3960439 1.1653938 12.1545315 0.92809224 -7.032355 -1.7193667 -1.8723752 -3.1542904 1.0346966 -1.0654758 5.092238 2.2405329 2.8503785 -3.3095179 -3.46284 2.7765045 6.4228215 -0.08345803 -3.0611155 3.4293044 2.5639207 0.5137713 5.623639 -10.432539 -6.948445 -2.3149529 -2.5545151 -5.89348 -0.4800128 -3.2896295 4.0578537 -2.0017004 2.704154 -5.3064566 7.8255243 -2.7699785 -4.8490076 -1.9155903 2.547923 1.2996765 5.002407 11.296473 -3.9887862 -6.354114 5.036817 -1.9632361 -4.209903 -2.8370664 -0.2897835 -2.4974856 7.380659 -1.8069558 -1.5144145 -1.821344 8.9104 4.560421 6.2833557 -1.7299916 10.2638 -0.4429408 3.0255036 -10.47691 4.1247873 -2.0161033 5.776691 6.023428	Oscr#26 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 15-hydroxypentadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 15-hydroxypentadecanoic acid. It is a conjugate acid of an oscr#26(1-).
57402771	3.0834322 3.3972237 -0.4151202 -2.567423 -10.940013 -6.386348 -2.2038517 1.2431037 5.8182316 11.514291 8.868725 -6.5170727 -2.0240474 15.568714 4.847368 -0.717943 21.019419 -3.0884225 -18.498928 4.855573 -5.4405026 -20.444729 -4.745186 -3.0533984 -9.371095 -0.22073318 2.2551248 18.707964 -3.6820204 -8.829584 0.7372307 -1.1295296 0.74581873 11.945567 10.5244465 5.57911 1.3282697 6.4480066 -9.711036 3.9162717 -6.051681 5.455347 14.854241 -8.55796 -5.2108736 -1.6206894 4.514943 -0.7072884 -2.4982617 7.4245434 9.926806 -5.1617064 10.130026 2.0401566 3.3188243 14.641852 -0.8035058 6.0496626 -1.5723683 -4.4150624 11.047175 -10.02348 -1.2858809 16.04492 -5.1116014 -7.0779014 8.383473 8.263203 0.8314427 -2.526912 -4.9660273 4.2877784 -12.968934 1.9929461 5.146513 -3.7606146 -3.0679274 10.303952 7.7232375 8.342688 -3.1747308 -1.5789073 1.0045006 9.245762 3.8412385 -6.057402 4.885698 -2.946258 12.650533 -3.228149 1.2840786 -2.6358263 -1.5976393 3.2784374 -1.1773771 10.042106 4.647983 8.96907 -7.080177 -2.419893 2.3088994 -9.419006 -6.143309 -0.5095682 6.9627876 4.149312 -9.006322 -3.8065474 0.3823955 10.417887 -13.185955 0.7134241 -3.06397 -5.842769 6.8717327 -3.6240535 -0.86088276 -2.3364763 6.335058 10.638906 4.4855814 2.181884 -5.88089 -3.6761475 8.430605 -14.699624 10.816642 6.450927 -4.6937504 12.887956 4.3937683 -0.101279005 -12.67733 2.2816994 14.1893635 5.33716 2.3284009 4.6708555 14.286654 11.117179 -11.000952 -2.8149142 -0.77553916 6.7510905 11.301777 -14.977012 -10.480693 6.5210843 -8.292743 -0.40229213 -1.0345746 -6.7565484 -16.522161 6.8260355 2.654902 0.16187528 6.053508 7.476189 9.552604 -6.1937375 -3.7112608 5.138239 -7.5256104 -5.5579276 -10.012162 2.00039 15.538209 7.0046425 -11.118817 -7.924377 5.1837416 12.974077 2.5216622 -0.13582665 -1.4816065 -5.8789973 6.7873087 12.0231085 -3.9247904 3.3243835 0.12198423 -0.9640379 -11.036391 -0.40494263 4.8602314 -2.11658 -11.127285 6.903879 2.5415506 1.7996972 8.933803 6.1916695 4.891153 -5.7890615 8.205511 5.302195 9.182565 -4.0902457 0.4611 3.115081 0.42057502 -3.0247095 6.0498104 10.336595 -0.16257024 4.312275 6.186549 -4.0189137 8.1012335 5.9866014 6.4684277 4.355524 -7.1901255 -4.850849 3.2324798 2.8528085 -3.3410957 2.4232347 3.9790301 1.9341466 4.8311706 -6.5997276 -4.7775345 1.8626751 -7.246097 -12.08971 -1.5183381 5.3272767 3.5431218 3.2051759 3.7065563 7.714453 3.6749897 -5.308444 0.858002 1.6741747 5.279035 -1.733448 -4.2763395 -14.5124 -3.8952513 3.4177775 -4.7518578 0.58560264 -0.972439 -1.0025812 -0.89168286 4.8198724 -5.6164217 -6.2925777 4.2267227 8.389296 -3.583143 2.5061142 -2.8368113 5.856634 5.6622305 -4.8543553 2.9447823 1.9942757 -7.1975055 0.104376286 -7.1924396 -0.4601733 -3.890457 -5.368319 7.2852173 -0.21078444 5.8887086 -4.649079 5.235542 -2.3086703 -3.5826998 13.449405 9.7363825 -0.576891 -3.5099578 6.894489 -1.267323 -4.9909854 -16.179472 -2.6788485 -5.373174 2.4723527 4.467306 -7.9065866 -11.446379 1.7473698 13.324436 6.570942 9.795779 -1.9483144 21.668158 0.7212434 -6.9984345 -18.668327 3.4744434 1.7023188 5.671068 8.074881	Cucurbitacin J is a cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5-diene substituted by hydroxy groups at positions 2, 16, 20, 24 and 25 and oxo groups at positions 1, 11 and 22. It has a role as a plant metabolite. It is a cucurbitacin and a tertiary alpha-hydroxy ketone.
15159	-2.9183798 8.557398 -3.1574204 -3.125716 2.2341967 -10.221707 -11.623516 4.511066 -8.27026 3.2270987 6.6221633 -5.3283553 -0.33310726 10.663458 6.6236935 -4.0058575 4.302115 1.4924464 -10.21966 5.558609 -5.7340097 0.61301935 1.4689002 -7.035806 3.6104548 -2.4208446 -2.9327207 7.661766 -2.0430236 -4.9932103 -5.215592 -0.98372334 4.2310133 0.87456083 -2.7115557 5.7594743 4.4726295 2.3653233 0.38488364 -0.5539786 -3.5665662 4.7409525 4.1630344 -5.5038743 -2.7544134 -3.1344168 11.942116 -5.2568436 -1.1778709 1.8586102 8.829267 0.56018317 3.924716 3.733121 -6.8113556 -2.416045 -5.175054 -9.277409 -8.921759 0.16003911 -0.7905604 2.513513 -1.7603496 1.1717569 -1.6185908 5.700869 -4.8844457 0.39868972 -4.514054 4.9672947 -0.6856079 4.326583 -1.8875997 1.1152353 -1.6631936 -2.2114632 -3.6673644 10.089211 6.5709233 11.338156 4.9493475 -4.1759267 2.5730822 -0.78182113 -5.908812 -1.4074438 3.6707468 -6.971915 8.7392 -0.8356704 -1.0747719 -12.58272 -0.85935724 1.1424379 2.2162058 1.8354682 -3.454906 0.39115864 -11.690664 0.13226265 -6.486972 -4.775311 -5.691738 -3.592464 5.5798655 0.9227838 1.6760981 -7.3779383 3.5072463 -1.493002 -2.1174228 -8.058199 -7.099633 -3.9742806 10.142249 -6.96758 6.394223 1.5498414 1.0054038 8.23054 1.2828357 -1.0519736 -7.6171317 -0.03568311 13.689941 -8.150594 2.093596 7.081903 1.0886532 -0.95288205 8.329268 1.781271 -9.475911 0.41963062 8.023602 5.8321414 -6.7496324 -11.071856 -3.979283 6.8138256 -3.4409692 0.26908416 -0.7076501 6.52639 14.5526085 -6.37133 -0.67756194 -1.1843318 -8.685244 3.2551277 17.121212 -10.800514 -19.029833 4.0368876 -3.2407258 0.36283863 2.4809127 -2.1029158 -0.5262759 -13.300261 0.17592154 -1.1067528 -4.931368 -4.151766 7.972274 -2.6329346 13.571392 4.2136035 -3.3629212 -6.274348 -2.8882823 -3.7925236 9.26474 -1.5643401 6.359273 -6.587906 4.769468 -3.3034997 -9.46059 -0.8191743 13.620909 -0.12361607 -7.1489034 -2.6419246 4.678297 0.8489833 -12.031795 4.8792653 -4.762392 -0.61517704 10.378349 -5.8149595 -1.8570611 -4.6795907 -9.74456 -4.2419763 6.4521866 0.39799216 -3.5040963 -1.4994645 3.297648 -15.84893 1.7483126 2.2028742 1.5923746 2.8871238 1.432522 -3.088874 10.907689 3.3878956 -1.468512 13.343974 1.134166 2.9817357 7.8661423 1.5843122 -4.4270887 4.404607 -1.9585226 -5.820038 3.4747152 -13.934386 -7.003894 -7.9714136 -10.149431 1.1486276 11.0706 -3.871972 2.6893594 -5.3328648 3.5346556 13.734176 5.8747044 -1.7683067 -5.6141386 -1.7180116 -5.4964314 -0.91309166 2.789742 -2.3143253 -0.46149036 -8.2909 -6.0189533 0.5934729 -2.6286662 -4.736865 5.215624 -0.9302896 -7.790165 3.6532345 1.7084422 8.764992 7.1997814 -3.3791714 -5.264161 0.25419444 6.1463313 -5.1683173 1.5858805 -11.117079 -2.2381415 -3.3206403 -11.393026 6.462497 -10.0282955 -2.3607345 -5.3645177 0.66456807 0.25047034 8.49218 4.919321 -3.136694 2.4078507 13.249291 15.55455 -5.979288 5.3536353 9.061679 0.061163917 -2.4553165 -10.611504 -13.641154 -7.665488 11.057606 3.6732879 -4.033498 9.570243 -1.2261684 6.836846 -0.7037357 1.0229261 3.8888695 8.369515 -3.405893 4.403491 -3.5079613 2.5501819 1.0935979 -0.23088095 7.121067	9,10-diphenylanthracene is a member of the class of anthracenes that is anthracene in which both of the hydrogens on the central ring are substituted by phenyl groups. It has a role as a fluorochrome and a photosensitizing agent.
118797920	6.3625126 18.95582 6.1969132 -13.2593155 1.2150769 -21.252615 -6.9172144 8.507772 -6.518235 11.929539 16.841427 -15.998419 1.7429053 1.8849952 1.123982 -7.258462 7.313261 10.328487 -32.596127 6.6346354 -9.943223 -11.571125 -2.807148 -24.496887 -13.325568 14.328885 2.8280435 23.58269 -10.58253 -14.151003 1.7290695 -10.076659 -3.4483988 14.999669 29.463253 12.34792 -6.992219 28.603493 -1.6821594 12.165928 -7.3929024 -16.49985 -5.5139284 -7.5375576 -22.787 3.340343 -2.9160144 9.269664 -4.7356987 20.013235 21.150717 8.416196 18.059534 11.309445 16.737951 -14.708957 -1.817835 3.0175228 -2.7403958 -9.403546 0.8790913 -24.92555 1.9605561 29.601925 6.153397 2.690814 2.8219817 -0.5457862 10.387426 -13.252516 3.6487784 -0.12901187 -16.098766 12.197565 -3.162 2.0556016 -13.458398 20.947914 6.3089094 5.831453 -14.966412 -5.495407 0.20417838 18.060747 4.8802857 -0.9535026 9.742144 6.176628 27.98956 -17.78257 4.928144 8.219116 15.210794 -2.92171 -2.5814426 -3.9008307 9.670776 0.57758254 11.499552 10.009215 15.633499 8.019596 -17.65293 -2.7016542 -13.812308 11.066554 2.688428 2.20247 9.847193 19.80811 -13.834138 9.255871 -17.931398 -6.0249915 7.0654426 -1.8202145 -11.41812 12.767303 18.663277 21.301918 30.697084 5.1424503 -12.100261 -1.891054 14.94596 -43.088684 24.738346 29.975063 -8.43008 23.32925 22.604832 -12.051588 -14.078635 14.435703 28.189844 -5.224066 11.911898 2.2743304 32.937054 11.363368 -13.911929 1.6488205 3.4989135 9.989983 31.403702 -34.61043 -12.38226 29.541298 -24.440367 2.155945 9.428198 0.98474944 -23.208162 6.479243 -8.649357 9.747579 18.025398 25.61367 40.128815 -7.970027 -30.581917 9.071382 -13.962532 -13.271454 19.096748 -0.14013036 23.911512 22.974949 -15.674775 13.565402 12.375744 22.950943 1.2534846 3.7156186 -4.4548073 1.3046883 32.45822 13.190756 -21.106602 -18.587732 -3.3158514 4.44172 -13.929731 1.7855223 15.706117 5.8924456 -1.7618364 -4.183363 10.88008 14.5056925 6.973562 29.799522 0.4000764 -1.039326 2.0363853 9.515212 8.899463 12.972415 9.354882 5.013028 -10.176642 -0.32513762 10.274113 10.213253 8.850561 -11.404366 0.9032805 -2.2665646 4.449562 5.6006756 -7.9013357 0.9355997 8.325079 -19.549334 0.2540862 -0.9463188 -8.527928 -6.188184 22.39624 -10.634209 -9.5881405 13.417648 -12.421418 14.336247 -37.373615 1.3290389 -17.486609 0.40679577 -8.828723 13.177735 7.522424 6.641988 -7.394871 -9.703611 1.8947557 1.6313688 30.377674 -3.5443854 -17.469738 -6.905252 -5.6514363 -4.8242 4.820178 -6.056898 8.961595 8.513361 0.27501336 -5.928085 -7.893077 18.908827 15.9418125 0.12989932 -5.2470717 5.9523206 10.060744 -2.6234415 14.765629 -20.62404 -17.63338 -5.9854593 2.6041017 -13.056922 -2.252414 -8.899309 12.614708 -0.28620762 9.0329685 -9.469755 19.514013 -7.9146886 -10.712252 -4.8841505 2.8182762 2.9901228 7.9682374 34.07727 -7.665772 -11.181601 19.121466 -6.139971 -8.924448 0.8092358 -8.56515 -2.69595 21.244326 7.8289213 2.0485497 -11.702746 17.320148 14.1039505 15.1360445 0.5322839 20.303688 -2.7354221 10.753183 -15.897701 7.483554 -0.9561137 9.691726 9.974903	1-[(13Z,16Z)-docosadienoyl]-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl and linoleoyl respectively. It has a role as a human metabolite. It derives from a (13Z,16Z)-docosadienoic acid and a linoleic acid.
12163916	4.630985 2.8042629 -1.342227 -0.47696203 -0.16825029 1.9002607 -3.9052882 -0.06923999 -3.5946946 1.7166847 2.5996523 -0.7921053 -1.781578 2.4636617 -1.7121675 0.4812516 2.8795643 1.7320166 1.7087624 2.6151273 -1.9208058 0.778088 -3.751862 -0.5690805 -2.272414 0.71045214 -0.67415494 2.6739419 0.5112248 -0.096078426 2.334087 1.1259075 0.23988062 3.07229 3.720262 -1.5926278 -0.115865335 0.8801507 -1.6010836 -1.9122063 -2.8981562 -0.011112571 4.5112963 2.1609352 -0.42456266 -0.044451565 2.27268 -3.064143 -1.5159616 -1.5126314 1.2299744 -0.5584502 0.78012955 -0.47658756 -2.0006533 2.8572066 1.2440348 2.4449308 -1.9097114 -0.66154164 3.1197712 -1.9950225 -0.68146414 4.432428 0.28794518 -0.06157715 -0.30358058 1.3383012 0.83268416 -2.714063 -1.2353334 0.8807364 -0.19786218 -2.786183 1.0897353 -1.6461742 -0.2736282 5.5646963 2.7318623 0.8135016 -1.9361413 -2.461317 -0.44499093 3.8270974 1.8547082 -2.053347 0.23583461 -1.5107062 6.6851583 -2.4685755 -0.74298936 -1.6500164 -2.4041722 0.8726169 -3.6393833 2.8650792 -2.2819493 -1.7037308 -1.093993 1.063319 1.4778956 -4.7729435 -2.4452758 -1.5896405 2.6227477 1.6944144 -2.19792 -1.4337434 -0.9594002 2.9678802 -1.662654 0.45425624 0.72188765 0.15012345 3.193395 -2.771492 -0.95688486 -0.24797973 1.0315015 2.690443 0.46594656 -0.14594527 -1.5134424 0.114435196 2.9270792 -4.0201325 4.329927 0.91592956 0.40001947 2.7791882 -0.4822998 0.6496261 -4.478062 3.2335165 3.6333416 -0.31568453 3.1917098 -0.06816673 0.35736027 1.4109615 0.62906206 0.5598845 2.3961415 2.1699572 -0.07553917 0.6577128 -2.7655447 5.3938475 -1.2657205 0.494623 -1.2895641 0.42129242 2.0822418 -0.1886724 -0.58619153 -1.7353766 0.24354571 0.2862194 2.5435915 -2.224236 -1.0623685 -1.3362235 -4.88097 -0.540826 -2.4213216 -2.0077124 2.9886572 1.8748246 0.90399206 -0.7335201 -1.8869876 -0.640083 1.818302 -1.1091098 -0.4838258 -0.15929574 -1.4877366 1.817613 -1.8973341 1.0596136 0.5739208 1.2488861 -1.521653 0.946797 2.3979354 0.61904705 1.8914775 -0.7514512 -0.61662066 0.4877728 4.502605 0.6602104 2.5768917 -0.9246934 -1.511206 0.30493277 0.81527656 -0.0013251938 0.35011658 1.2468224 2.4168959 0.99423873 1.2440121 2.3652754 1.811612 1.8910791 0.8646687 0.1424202 -1.9106629 2.7092419 1.2589824 -1.2517455 -0.19398308 0.1622751 2.991086 0.3535583 0.32066488 -5.29207 -3.250627 0.88331586 3.6573315 -1.6311734 -0.93387437 -3.269103 0.29152068 -2.0084276 -0.715381 -1.3013425 -1.7521577 0.2458154 -2.6565025 -1.9943806 1.7338283 1.1856359 1.2464913 2.7762408 -1.2060202 2.0631385 -0.42463672 -0.9725384 0.6082838 -4.099649 -3.716787 1.3250014 -2.6254702 -0.24055782 2.2527072 1.3659277 -2.5427492 0.1370781 2.812821 1.1242409 2.8461635 0.44630474 -0.5306481 2.0420632 2.8661067 -2.198083 -0.683048 -3.9993331 -3.074336 0.68095696 -2.4000628 1.8187981 -2.2893176 -2.852378 -1.4938464 -0.670776 3.1536431 3.1953704 -1.5382751 1.0450438 0.46194363 0.45203954 3.1973624 -2.461733 -1.5812593 -1.0869393 -4.4455295 -1.9501718 -2.842097 -1.7053988 -1.6393741 1.3276443 0.055467285 -2.8564932 -1.1449296 -1.899687 0.3114217 0.30022287 1.6755649 -1.9803509 2.6845844 0.83227235 0.28094846 -4.5692186 -0.78238964 -0.5795304 -1.4392027 1.8718615	1,5-oxathiocane is an oxathiocane in which the oxygen and sulfur atoms are at positions 1 and 5 respectively. It is an oxathiiocane, an aliphatic sulfide and a cyclic ether.
6578	0.25060147 0.7573691 -0.67936844 -1.1484413 0.18518461 -1.5773209 -0.9947049 0.75807923 -1.6234397 1.4137222 1.2360535 -2.3748376 0.026130319 -1.2907552 -0.97239584 -1.6701186 0.45955676 -0.94285583 -2.2077603 0.4534753 -0.64564246 -1.0708225 -0.32978964 -0.91973484 -0.09935619 0.27704525 0.29671678 1.0804296 -0.45408538 -2.2648885 -0.0008863434 -1.2381985 -0.67093736 2.051218 1.0307711 0.47173232 -1.2590442 1.324917 0.9999916 1.6444592 -1.1948421 0.55209905 -0.16769914 -0.8986136 -2.0633025 0.03742332 -0.6931629 0.6418967 -0.33605924 1.5580528 0.62725353 0.36762846 0.24134478 1.2027204 -0.028792508 0.058084972 0.746109 -1.0731746 -0.8231424 -1.3198113 0.6667614 -0.94542384 0.850303 1.0073632 -0.86788666 1.0554537 1.0902486 0.47819078 -0.19330987 0.51518023 0.31102824 0.5087131 -2.060314 -0.44667634 -0.25711572 -0.42100766 -0.3874898 0.3060307 0.45435318 1.5755787 -0.6594267 -0.92500734 -1.7774267 1.8990903 1.4052516 -0.2240248 0.21795686 0.45116398 1.0134454 0.15142192 -0.6984369 1.2641468 -0.74000597 0.92196167 -0.59863496 0.5901146 0.32603756 -0.28130573 -0.077559486 -0.25505176 0.71744967 -0.35732028 -0.89776677 -0.16701603 -0.5869678 -0.28375685 0.5968162 -0.5264873 -0.5401029 1.4350016 -0.5693701 -0.26620176 -1.6143641 -0.15464965 0.99727213 -0.0995335 1.454813 1.1267772 0.18619913 1.0305097 0.6534712 -0.2979698 -0.5948831 0.13025095 0.119508184 -1.2813134 1.6839812 1.7288342 1.0227065 0.84154534 2.3842862 -0.19038588 -1.8612378 2.2463205 0.73363274 0.022935443 0.06541012 0.89019203 2.8988981 0.8836786 -0.45288566 -0.7672876 -0.70281994 0.4124835 1.6441287 -1.768574 -0.98258543 1.6368114 -1.2452865 0.40664893 -0.19361418 0.4229087 -1.2878929 -0.068368405 0.14077845 -0.4618134 1.5744728 1.1268573 1.9754872 -1.1025794 -2.1117876 -0.46540177 -0.5505801 -1.4922647 0.4414425 -1.0126258 2.3907013 1.2958454 -2.1241713 0.2317014 -0.16687812 1.651213 0.99993354 0.8455289 0.12444965 -0.8211016 1.7326721 1.9564912 -0.89321256 -2.0188518 0.6536542 -0.04542945 -1.1820413 0.40628985 1.0384375 0.14225775 -1.2634412 0.36607966 0.6022237 0.8483652 2.016345 1.4309227 0.38853943 -0.44994152 -0.8890048 0.1754159 1.698429 1.1035554 0.5347086 0.33841604 -1.373273 -0.8872596 -0.3240806 1.2281185 -0.68127316 -0.36535448 1.0002605 0.88016146 0.522158 1.3975043 -0.22567284 0.2083452 0.541152 -0.8477593 1.4789923 0.38485804 -1.2186182 -0.81354225 0.53678113 0.3472426 0.10909361 0.5207484 -1.5556598 0.88121676 -2.3820088 0.901886 -0.75992733 -0.36350572 -1.6826427 0.63404936 0.38547632 0.30746713 -1.676289 -0.8673214 0.4493292 1.7963845 1.9696902 -0.8520223 -0.2560417 -0.7988505 0.57638884 1.3266108 -0.09501086 0.5851942 -0.3621938 -1.3715825 0.9370985 0.556847 -0.5607113 0.29862383 1.6826789 -0.22751045 -1.2665428 0.5201025 0.3614844 1.1102294 0.7940307 -0.4441977 0.1236026 -1.5177027 0.3382479 -1.2221584 -0.37844068 -0.30869523 0.9396475 0.5094512 0.43102607 0.7859494 1.5161247 -0.32669547 -1.072299 -0.14154884 1.0233523 0.71592164 0.24059759 -0.05963161 -0.39496225 -0.28244597 0.34862384 -0.46980345 -0.78110087 -0.30343345 0.14761965 -0.3398466 0.81693864 -0.28994033 0.74059 -0.26084644 0.15929028 -0.95054907 2.1045682 -0.5568495 0.7984072 -0.4962225 0.019645512 -2.2176569 0.6957771 0.4701349 0.3018949 2.079612	Propionamide is a monocarboxylic acid amide obtained by the formal condensation of propionic acid with ammonia. It is a monocarboxylic acid amide and a primary fatty amide. It derives from a propionic acid.
51351776	0.0008284077 0.8612901 1.6971236 -1.9823906 -0.103033245 -2.9285965 -1.4598786 0.60632575 -2.0038679 2.512463 2.018282 -2.863007 1.0735449 0.75690085 0.37404978 -0.8319876 -1.2012128 -1.1592696 -2.7177796 1.5907013 -4.0710053 -2.722544 -3.9431016 -4.338274 -1.9993632 3.4590385 0.6363941 3.6918793 -1.7473419 -3.4832823 -0.77482915 -3.2339303 -0.5028175 2.986021 3.0392654 0.6584699 -2.053322 3.033119 -0.31350717 3.8619308 -1.1079795 -2.7627409 0.4520753 1.5313843 -2.060605 -0.6683583 1.3273257 0.08082455 -1.0913134 2.1119702 3.1795144 -1.213304 2.452548 1.8559715 3.8118637 -1.031789 1.9701304 0.9431662 -1.4048982 -0.4563729 -1.4732983 -2.758224 1.6198695 4.1655407 -0.7215828 0.9598207 0.25793707 -0.4417786 -0.6872186 0.35872 0.3058183 1.861554 -3.1401114 -0.5736176 -2.0144017 -0.399417 -1.5692044 -1.7632899 -0.6453962 0.94546086 -2.6864202 0.498036 -0.66090035 2.1204205 0.5045207 -2.6717868 -0.11601445 1.136354 1.1325167 2.1779857 -1.1116465 1.2807932 0.20122431 0.72797924 -0.89182717 1.2191058 -0.5816765 -0.35874233 0.0036323667 0.411466 1.6004758 1.1219751 -0.9126101 -0.7594637 -1.6489936 -0.562183 -0.123108014 0.3659776 -0.18945362 2.7544937 -0.8058349 -2.0985007 -2.8772674 0.49253097 0.859458 -1.4629424 1.5070233 0.053316146 2.650698 1.5556338 2.0758922 1.0769184 -0.86569065 0.0954321 0.45361742 -2.8968031 4.331197 2.571605 -0.3202746 0.4968183 3.6133046 -0.095106676 -2.3693793 2.738051 0.52061886 0.35602352 0.0002555037 0.3100602 4.7113595 -0.41069168 -1.433729 -0.12665904 0.81203234 3.373403 3.0511642 -3.0159326 0.58101314 1.8291377 -2.1193638 1.4440942 -1.5732181 0.3617704 -3.8530135 0.22043672 0.6113961 -1.2141517 1.7401625 1.5416617 2.4567816 -0.34805697 -3.8466995 1.8516192 -0.5215739 -4.0877647 0.8247827 -2.1052697 1.484857 3.1507301 -2.393493 0.91513455 -0.77271724 2.3030524 -0.86739373 0.9062476 0.21116821 -2.1142104 3.3388834 3.345795 -2.780511 -6.2559237 2.9345703 -0.3595423 -0.5019436 0.07713461 2.0632231 -0.39179122 -2.6724026 0.0046306252 2.2981358 2.9295545 2.9274724 3.9804711 -0.87403774 -1.1780751 -2.0463028 0.4901374 -0.35835093 0.3681668 1.710662 -1.1578925 -1.9092197 -1.3306844 2.1922088 3.0659626 -2.21489 -1.3783455 1.0409772 1.1961896 2.254835 1.3857274 -1.6645303 -0.13006008 0.29771098 -0.83888394 1.6991458 1.2963462 -3.042207 0.5260935 1.5807606 -0.16407558 0.59077406 0.15520859 -1.6380084 1.2995471 -5.810449 -0.39137375 0.010687619 -0.01858192 -1.9902933 2.1041067 -0.060241226 1.5826455 -2.294149 -1.4328321 2.5739412 -0.33700365 2.3897426 -0.7232538 0.9105352 1.5130453 1.9101914 1.1554787 1.5030488 -1.6524799 1.3614732 -1.643119 0.77920485 -0.019534644 -2.3507605 0.41647768 1.9392058 1.4299839 0.5651997 2.505238 -0.9226362 -0.8142027 2.637223 -4.007987 0.14078958 0.18697393 2.049215 -0.7231299 -2.145083 -3.085162 0.5758952 1.8863001 2.053165 0.24210376 4.5259013 -0.19572973 0.028086446 -1.4777608 2.6207194 3.834379 3.8322601 -2.0830967 1.8821795 -0.43582076 -1.4544462 -2.2943826 -1.646523 -2.0395153 -3.1610727 0.79995525 4.110503 0.030230936 0.16321829 0.41107708 1.6674194 0.5529566 6.0502825 1.676034 2.0967653 -3.611997 -1.2348062 -3.0413625 -1.461247 0.7387937 2.9742875 -0.27781752	N-methyl-L-methionine zwitterion is zwitterionic form of N-methyl-L-methionine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N-methyl-L-methionine.
3015410	-3.073264 1.1306229 -0.55003905 -1.8177435 -2.8035777 -5.926729 -3.6871922 -1.3881454 0.61921906 1.3269196 6.689659 -5.452484 0.39034507 7.183171 4.3277607 -0.74991 2.906338 -1.1816458 -8.33019 4.2309194 0.20753032 -3.2411995 0.56865984 -3.7436035 -1.7782631 -1.7875731 -0.71617746 7.683509 -0.7789652 -2.781354 1.9727097 -2.2327335 2.3633103 3.8000317 1.047258 3.5943096 -0.24611723 2.6466358 2.2809422 -0.9173155 0.04599768 5.3432536 -2.045454 -6.0421357 2.554927 -4.5107813 3.7320395 -3.734796 2.2651105 4.029771 5.2825456 -3.349592 2.7169077 3.7610521 2.5430462 0.7168808 -2.3440373 -2.352788 -2.9730496 -1.9779071 -1.7062742 -1.1698654 -2.0701153 4.2734113 -1.7858963 -1.2806649 2.4749062 -1.102345 1.4391925 2.7343948 2.2310507 1.1286821 -3.2624395 1.7100911 -2.091554 -1.6937617 -7.4450707 5.5360804 4.99668 5.2444797 -2.2765987 -3.497195 -1.4428554 1.0297245 2.4773877 -1.9821124 -2.1680615 -2.7910836 7.178336 -0.9302234 -3.3803265 -1.6531866 1.4663479 1.8031847 1.803647 1.3960305 4.219468 -0.121288724 -0.028786391 -2.1330354 1.1989031 -5.4524584 -4.0956783 -2.5492437 -0.6906836 2.3434355 -0.82701087 -6.947756 1.7243112 2.865349 -1.4897709 -1.8199663 -5.0250864 -0.6042647 4.508862 -1.4787194 1.8293961 2.3551373 0.9218369 2.849494 2.357653 -0.23483795 0.4656228 -0.37114304 4.059677 -7.2329464 6.2046447 3.9072485 -3.2554429 3.168863 2.8848689 1.3724866 -8.172365 3.4228735 6.237665 3.1699083 -0.79928106 0.41456854 5.3708425 6.1053653 -4.2640753 -1.8733497 -4.041545 1.7452033 6.024752 -8.383026 -1.1944362 0.5309524 -3.1866581 1.8628701 2.4416494 -0.72756034 -9.255642 2.3645868 0.6864885 2.2493405 4.295007 0.2882426 4.1550293 -4.9557066 -6.5224895 0.4958802 -1.2857237 -3.045714 5.164776 -3.1681466 5.6680117 6.5303273 -5.4389987 -0.6023308 3.1425843 3.2900882 2.9283533 1.4603715 1.1412578 -2.0024385 4.281164 5.7817836 -3.5990906 -1.7102938 2.6652186 0.35864812 -4.933692 -1.3157886 1.9068114 -1.5869335 -5.9874573 3.6411316 0.033714987 1.4673322 1.7859316 -0.30734602 2.6697161 -0.56373876 -1.1467735 -0.79386955 3.4786608 -1.5936742 0.56355476 -0.13877752 -0.02891177 -2.0825744 1.483956 3.3902688 -0.3959452 -0.03255937 -0.1444135 0.75361866 2.6242344 3.1540246 -2.2976675 2.303197 0.24951625 -2.0096786 3.3550482 1.72217 -1.068252 3.000032 1.4737173 0.7529601 2.7656596 -1.752385 -5.1035457 0.8043518 -4.24146 -0.19133046 4.5212255 0.31555167 -0.024428785 -1.0333195 2.7272885 6.768129 -1.5203602 -3.7626002 0.22928955 2.356576 -1.1822256 -0.6064691 -1.8921801 -1.148203 0.4411872 0.4049924 -0.52181727 -0.7795284 -0.5432602 -1.6285164 3.1121929 0.9568494 -2.1915433 0.2675635 -0.3394804 2.7846806 3.6627657 -0.36987495 -2.8428512 -0.67380536 -0.277061 -1.9218037 1.6500503 -2.6396067 -0.9198007 -4.103442 -2.636561 1.6043702 -3.9929016 1.6615068 -2.7019463 1.6660774 0.50401086 1.1800333 0.7902686 -3.9237123 2.0222642 6.650169 5.490261 -3.0665197 1.5566521 2.539085 2.0521598 -0.11691 -7.9649997 -2.21186 -4.887417 3.3917325 3.8183115 -2.8371267 4.3023057 0.119442955 3.5746984 -0.54798317 3.315884 1.3923918 5.491601 -3.3409088 1.2710142 -4.4407816 -1.1547195 -0.6606885 1.8970479 5.1163	Acetosyringone acetate is a phenyl acetate obtained by the formal condensation of the phenolic group of acetosyringone with acetic acid. It is a member of acetophenones, a dimethoxybenzene and a member of phenyl acetates. It derives from an acetosyringone.
123131567	-1.9326508 4.192332 1.4618566 -3.6400852 1.2619483 -9.446431 -5.485822 1.579524 -4.6421995 2.2467484 5.8104014 -4.048138 3.1592722 -0.071796626 0.37420127 -3.8202693 -0.13708714 2.6755176 -9.140801 5.399321 -5.9974008 -2.6268866 -3.642188 -8.562674 -1.3062232 2.3993344 2.667619 6.3881893 -3.0302808 -6.401368 -3.3566988 -5.111933 1.0325466 5.149728 3.2902195 3.8924005 1.652553 5.4818325 1.5381324 5.0026083 -2.3990102 -3.1130657 0.5532006 -0.54488075 -6.0260134 -1.3322618 5.299085 -0.9001034 -3.222996 2.7078283 9.545308 2.2124116 4.0389247 4.515667 -0.36184528 -3.533664 2.672172 -3.1630824 -3.4299479 -2.0900748 -2.981784 -1.9123696 1.9399542 4.0212665 -3.570692 3.6026483 -0.07113433 -0.547178 -0.7445592 1.42046 1.1535283 6.9430094 -4.053955 -0.9663781 -6.1295967 1.3984432 -5.574862 -0.16930151 1.642368 8.958708 -1.4973462 -2.4571724 -0.88576525 5.5728903 -1.2899134 -3.7151563 2.7370934 1.5701334 2.9154143 2.3090105 -2.3599467 -2.3529437 -1.9516302 3.257611 -1.1812636 1.0826762 -0.35931373 -1.1945087 -6.65941 0.49688983 1.2174598 1.4568264 -3.9423413 -3.486607 0.1644848 -1.136272 1.1030539 -2.8803697 -1.149651 4.6480594 -2.0983117 -7.4626303 -5.3902135 -0.8660698 5.1015444 -3.4285038 3.3030665 2.37544 2.6996472 5.69954 4.576582 -3.4008205 -5.446192 -0.9824303 5.866733 -7.368946 7.8541083 6.708972 0.7156185 2.4774902 8.405556 -1.4106886 -6.6097794 3.2206676 6.2777987 0.028898306 -2.8484108 -5.871391 5.945527 4.147461 -2.1317334 -0.9063875 5.2255483 7.4521656 10.948204 -7.337485 -0.92916244 4.0676394 -6.7257705 2.1988838 5.0195847 -0.46017852 -9.0781355 1.192424 1.2538491 -0.42010188 3.5991805 2.013884 1.7214203 -4.937877 -4.235552 2.3646736 -1.504447 -5.7354517 3.261467 -8.688692 8.926541 3.601311 -3.50436 -0.8702536 -5.817506 0.64594924 4.8525987 -3.4771557 3.9403462 -4.4768834 7.7112927 1.1092327 -6.121695 -7.425859 9.964223 -0.21547827 -2.3452976 0.2044941 5.507588 0.75306743 -7.7716646 1.7791544 1.7519215 3.2400627 10.8214655 3.6595187 -1.8722862 -4.53416 -7.5601773 0.7878177 3.734232 1.2940369 2.3662648 -2.8519278 -1.0374192 -6.8609014 3.532294 2.1817582 -0.4761882 -0.36701086 2.4141796 -0.07151428 6.5546193 2.8311794 -1.2731115 6.606968 0.5952746 -0.424333 6.4421816 2.4335182 -6.5603743 2.6779766 1.116624 -0.33057117 2.8318262 -0.60911065 -3.3438904 -1.6544912 -9.299916 1.7378061 1.0905371 -2.126428 -2.3408406 2.7543075 -0.68812776 7.835112 -2.7542226 -2.3699172 1.3788414 -0.11986968 1.5923045 -0.43686342 0.32173303 0.36839208 5.827525 -3.4902403 -2.3291752 -2.7647474 1.2005332 -3.8815732 0.72981936 0.18907765 -7.0279574 5.1764417 5.6853967 5.326502 3.2324483 1.5738286 -4.87798 0.37043902 6.6089597 -8.582394 3.5879273 -3.4650536 0.94582427 -3.751684 -3.6797178 -1.1699399 -1.8448448 0.24260813 4.911112 3.2585254 7.136126 -1.0558758 0.4013384 -0.4714349 3.6510518 11.231193 12.129449 -3.2836971 4.178487 4.803837 -3.1485152 -3.7212532 -5.594846 -5.8093324 -7.7920723 3.6005898 5.840017 -0.46504262 1.1209942 0.35013536 5.1952972 -2.0565393 10.005501 3.7699783 6.5368342 -4.1087484 0.978914 -5.134953 -0.3214509 2.3066516 6.6455407 3.3283756	Cys(IAN)-Gly zwitterion is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of Cys(IAN)-Gly; major species at pH 7.3. It is a tautomer of a Cys(IAN)-Gly.
400452	-5.1014757 5.745257 -3.5078318 -0.49255753 3.542345 -9.168054 -6.981091 4.9769945 -2.6725194 -0.02594556 2.2820582 -5.6456347 3.184046 10.7495 6.3432693 -0.6043189 3.8752816 3.9454405 -11.917498 6.1940384 -6.8752346 -1.2476892 1.1479939 -8.008204 -0.45400146 -2.4715405 -2.3073888 8.364728 -3.579843 -3.9968538 -3.992007 -1.3522298 5.812058 2.3673544 1.2517409 5.582182 3.399599 4.3594847 -0.3497041 0.3921886 0.09435007 0.9313595 -1.0982198 -5.8303213 -1.5323972 -3.13076 9.469381 -2.209227 0.9367018 3.3565712 6.4140615 -0.8794832 5.031105 5.655887 -3.1603742 -5.5145025 -4.4559374 -8.4297695 -6.313129 -1.0063362 -5.2933908 2.9519072 -0.8509265 -0.1694254 -3.7686298 3.634382 -4.3995023 0.44358823 -1.1086732 2.8981388 0.23350346 5.0336576 -2.3084939 -1.9439807 -3.385816 -0.40887225 -6.8205705 5.170548 9.760935 11.870299 4.673316 -2.411277 2.3540792 2.8495398 -4.673045 -0.16474505 4.3574166 -2.862128 5.7574425 -2.5240748 -3.2782285 -5.3711014 -1.7323081 0.5939074 0.6130667 2.203724 -1.3910459 -1.3155077 -9.395916 -0.7712354 -4.9456563 -3.7347932 -7.511319 -4.892228 7.697208 -1.078053 3.784179 -6.4443235 -0.048196934 3.7629666 -0.8225844 -7.863967 -5.8991194 -1.8209933 9.977211 -6.121463 7.539611 1.7845101 4.350197 9.304622 4.2369337 -3.1753297 -10.737623 -1.4797977 11.545151 -8.000575 8.358311 5.590177 2.1380463 4.4983854 9.668828 -3.1397243 -12.009386 3.0452576 11.459402 5.434345 -2.7374394 -11.860073 3.2571259 12.784917 -5.232273 -2.0503726 0.5682691 8.001512 12.810807 -6.374898 -1.0149769 1.7881298 -10.087881 4.062874 9.949978 -2.1673615 -19.826492 0.22647598 -0.6569699 -2.9625533 7.191166 -2.1479788 0.77927756 -11.207777 1.0653208 2.1322775 -5.5646925 -4.820344 6.3076696 -8.848524 8.687407 3.2726824 -1.8237553 -3.9847481 -4.5277348 -3.6063664 9.320198 -5.218185 7.4100394 -4.951519 1.3011326 -1.0385604 -2.6533983 0.3663182 12.059171 -2.5990713 -2.4851081 -3.6586537 9.025443 -4.969675 -10.964307 6.118209 -2.7470875 -1.1935855 14.540391 -2.3333843 -1.1599529 -2.675125 -9.721175 -0.9309546 5.525307 -2.9972892 -3.099945 -3.527507 3.8797634 -14.223037 5.712598 1.1617308 -0.9612783 4.3071513 1.0303129 -2.5261247 8.860833 5.5349503 -2.991512 13.252915 2.9731362 2.588733 11.901484 1.6135422 -2.534791 4.481148 -3.8574147 -3.8001578 3.198988 -11.81313 -7.284592 -5.517637 -11.079518 0.046547517 7.2483816 -7.082239 5.1874046 -6.9727554 0.14214213 9.353231 3.6974654 -1.9420366 -2.3914483 -0.36329782 -0.601102 0.8553461 3.5565085 0.90282106 4.568468 -9.766199 -6.2653856 -0.08267975 0.42655897 -4.723162 5.4200444 3.0382571 -3.9911928 5.273899 4.7340283 6.7568545 5.0766687 -1.1676499 -8.694153 1.6180853 5.008146 -11.268896 4.1959233 -7.6759706 -1.1016754 -3.0142713 -9.032749 3.3089714 -11.528519 -0.05634021 -1.5915389 1.4694822 1.3446358 3.2997928 4.2182283 -1.9034687 1.2864676 14.768237 13.6255245 -7.068702 6.9020615 5.68189 -1.8697007 -4.3995814 -7.480565 -10.790281 -8.526645 7.0273757 3.6949384 -8.024921 4.2354717 -1.2603242 6.1374946 -4.131129 2.8959768 2.4875746 8.802509 -5.688093 2.9691658 -2.47584 2.0265455 1.68105 2.623367 3.6866121	Bromodeoxytopsentin is an aromatic ketone that is imidazole which is substituted by a 1H-indole-3-carbonyl group and a 6-bromo-1H-indol-3-yl group at positions 2 and 4, respectively. Isolated from the Mediterranean shallow-water sponge, Topsentia genetrix. It is a potent inhibitor of MRSA pyruvate kinase and exhibits antibacterial properties. It has a role as an antibacterial agent, a marine metabolite and an EC 2.7.1.40 (pyruvate kinase) inhibitor. It is a member of imidazoles, a bromoindole, an aromatic ketone and an indole alkaloid.
126456520	4.234513 5.346016 3.2972372 -12.632196 3.0511768 -8.059639 -4.17593 10.186116 -9.432543 5.068827 8.632376 -14.6645355 1.8781583 -6.6935325 -4.4609604 -8.234222 -3.4017782 9.001083 -12.794193 -1.8676159 -10.01761 -5.734352 0.739548 -21.96779 -2.9377964 13.142032 1.1128511 13.405178 -9.861789 -9.3227625 0.6721896 -9.342034 -1.3423089 9.877609 10.258911 8.965605 -8.735784 23.121248 -3.4259603 14.185918 -5.1543937 -15.724655 -0.30020618 -4.0738916 -17.478294 -0.48584053 -5.119636 5.4746575 -1.5864975 10.63159 11.926393 5.992562 9.219791 9.96632 8.240031 -11.946285 3.9629135 -4.035963 0.5283742 -4.01859 -3.6141393 -17.941782 1.6089185 20.131443 10.487291 1.6067371 -1.4195865 -2.6926672 6.495914 -3.3694525 -0.40731993 -2.5131943 -8.185863 9.9291725 -4.8458776 0.18821765 -1.1600231 8.767256 1.5636271 2.2278357 -11.53332 -4.199933 0.12562054 10.6941 4.1065373 -0.5355458 5.796162 6.3637714 18.25918 -9.130254 4.491168 12.04922 8.62709 -1.7600319 0.8500842 -1.8410305 2.9640245 -1.0833296 9.027781 12.148103 9.096022 7.928061 -8.331127 -1.7345729 -16.1681 9.2290745 3.195933 1.4908047 5.455335 15.967339 -7.6828647 9.795857 -13.364593 -2.1147742 1.9394966 -1.0604287 -0.9922104 5.589487 10.318365 15.000888 19.514118 5.8055964 -11.51683 -1.8345896 5.0345025 -23.025354 11.614848 17.762188 3.2145982 9.185538 19.722849 -12.097084 -6.8677363 7.120789 10.6778555 -4.003948 7.9426184 5.3725343 22.563797 -1.8059843 -11.600802 1.978366 0.3986007 8.775076 17.625816 -24.35014 -7.9181705 17.082203 -12.139357 3.1920485 4.91451 0.1913557 -11.225289 4.1366267 -8.862543 5.564012 10.629554 16.798603 23.546078 -0.3609218 -17.165451 3.8101373 -9.377685 -13.205978 11.802557 0.49902782 9.370176 15.455176 -8.474363 12.569739 6.9042964 14.274138 -3.5575814 2.6140857 -4.041851 -2.2177386 21.940952 8.62748 -20.575003 -23.287035 4.134069 2.2943673 -7.729039 3.3062344 11.836502 7.6058135 -4.7260303 2.273365 9.243417 15.989892 4.5273023 22.30668 -5.4490676 -0.75535595 -3.0549405 1.6983954 1.8677282 12.230142 8.350207 2.2015665 -13.073847 -1.7435961 6.0486245 7.155977 2.7531364 -13.343407 2.3850405 1.4588048 0.5861236 2.7010841 -8.321394 -1.9301385 8.478852 -15.5524845 0.9736775 -2.3219502 -13.177163 -4.060611 14.583965 -5.3365645 -5.7839203 9.701561 -9.708863 8.230683 -30.811909 3.8397083 -7.644198 0.8765832 -12.346059 12.024044 0.11641563 3.38029 -10.746347 -9.023839 2.7585244 1.8118316 20.251945 0.2452469 -6.3668375 3.268896 -0.9574237 -4.9692955 5.1043983 -4.15405 5.5660486 4.5015526 5.1412544 -3.6620038 -7.4962244 11.40356 10.676989 -2.1500256 -3.1918452 3.2990854 2.1217785 -4.042284 10.804808 -11.992065 -10.993572 -7.6636133 3.4146302 -9.889633 0.08276622 -7.079228 10.05547 0.6630663 -0.05895388 -11.323682 13.07338 -5.50371 -9.3916 -6.8200994 4.794935 5.892668 1.47093 17.328978 -6.2499037 -7.3963423 10.785435 -7.719206 -9.59494 -2.1796443 -5.234439 -5.1828084 14.09484 7.263031 3.126388 -3.041402 9.897844 7.9714036 15.5787325 5.526761 9.791598 -0.6348808 5.3213406 -14.064766 9.8813095 -0.8918375 7.676898 9.497788	13-(octadecanoyloxy)octadecanoate is a monocarboxylic acid anion that is the conjugate base of 13-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-(octadecanoyloxy)octadecanoic acid.
9903778	0.19593552 5.35401 -4.44393 -0.14793803 -1.1405299 -0.4626671 -3.961522 3.1185033 -0.10761437 -0.90691876 3.3311603 -5.27884 0.16561443 8.846253 -0.06372477 -0.84500355 4.24497 2.2956505 -8.360241 3.7283156 -4.546611 -0.97976214 -3.7895393 -3.5687778 -1.6955585 -0.21142668 -0.517683 5.82106 -0.3793745 -3.0241377 -0.36425477 -1.6928864 4.7714915 5.9431505 4.5116873 2.5644226 1.7489698 0.6191393 -0.16194063 -1.9572861 -0.5134399 -2.2735298 0.8400939 -3.947251 -2.4459116 0.31714636 3.5514112 -2.8824368 -0.4117482 -0.4578577 3.3282876 -1.0884293 1.2073205 2.8209817 -1.0770715 -0.010326564 -1.3763593 -3.7052045 -4.590378 -0.959042 -0.46603847 1.7875192 0.29536042 2.6140118 -1.8075199 1.9702309 -0.50631326 5.0253363 -0.67182237 1.2059815 1.6076913 1.9344876 -1.3520579 -3.5166054 -0.4284708 -1.6487145 0.3575045 5.864046 6.920524 6.329121 -1.8338416 -5.222588 0.8395747 4.282807 -0.65148145 -1.9512181 1.6182559 0.82656467 6.8780575 -4.5776105 -0.9153378 -1.4457145 0.10735863 0.9962277 -3.1186144 5.075336 -2.7060387 -1.4046487 -2.9127717 1.7004628 0.07407352 -3.4275155 -6.9591722 -1.0930692 4.5413637 -0.41675535 2.3894832 -0.31800923 -2.2246332 3.3197918 -1.9038149 -2.2397861 -1.3526312 -1.895311 5.4269156 -2.4640877 1.9084191 -0.7522605 1.9201734 5.786283 1.2844182 -1.9894439 -6.632366 -1.3952702 3.780732 -3.1858673 7.207596 1.6138668 1.893949 5.1546793 5.085943 -1.6830173 -8.985659 4.840892 9.352928 1.041205 3.200427 0.16000281 4.690548 6.742796 0.49052486 -2.6863635 2.496394 5.169474 3.9900146 -0.40038154 -3.720164 6.417384 -4.03413 -0.78620565 2.3883965 0.7899848 -10.015439 -0.7989717 -1.6133713 -2.6072888 6.671626 0.3341243 -0.29913303 -4.682187 -0.9842631 0.415599 -8.878293 -2.7821774 1.6128962 -7.1674333 7.726774 3.6656735 -1.3470283 -1.7037656 -3.522748 -1.7204798 4.6394677 -4.2640505 2.0808647 -1.6069868 0.5870539 -0.4002923 -0.8617925 2.9648876 2.874321 -1.0805573 -1.5317073 -0.9787002 5.419507 -3.5338917 -2.562734 3.842562 -0.38245726 -1.2674264 7.7840066 3.1549792 0.9996758 -2.1346505 -5.16775 1.0971098 1.4696829 -3.7219956 -1.2950401 -0.4018515 4.022986 -6.1790423 3.2701826 2.4612677 2.2445393 3.8190155 1.5037811 -3.466202 2.0330076 1.8093343 0.72161263 5.3517118 3.4943793 2.9882102 6.6719303 -0.048679102 0.7025579 0.27054372 -3.5822024 1.1254617 3.2935755 -8.307484 -3.1932313 -2.8364472 -4.5871553 -2.7981727 1.863019 -8.240404 0.9750935 -3.5429084 -1.4226968 0.740294 1.1729175 0.57160777 -0.4380452 0.4711358 1.4364058 1.35748 1.9713521 0.5074803 1.0692117 -9.207673 -6.088641 0.245341 -2.060606 -1.4449099 5.437986 1.4662002 -1.9887152 1.4092013 5.550527 2.4104888 4.3166137 2.1265361 -3.009398 0.88616955 3.8012657 -5.3055215 0.73716533 -4.4568076 -1.5725156 -2.2255497 -5.0247116 3.3834836 -5.6127896 -0.591288 -0.25957057 -0.08289859 2.5963776 1.8364453 1.5476758 -0.12826474 -0.31179604 4.765529 4.9364963 -2.6517491 1.0723894 1.3501306 -2.72323 -3.7144203 -6.080332 -3.7661479 -4.1747246 1.8471802 2.877945 -2.6268287 -2.003605 0.088398114 2.9690123 -0.7753944 -0.7146461 -0.5934475 5.4414024 -3.2287478 1.8164324 -2.2434893 1.2043245 0.82929 0.034361094 1.5822237	Tipiracil hydrochloride is a hydrochloride obtained by combining tipiracil with one equivalent of hydrochloric acid. Used in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has a role as an antineoplastic agent and an EC 2.4.2.4 (thymidine phosphorylase) inhibitor. It is a hydrochloride and an iminium salt. It contains a tipiracil(1+).
5288050	-3.8462484 5.1091943 -0.7047735 0.43393478 -0.44352844 -18.567785 0.26847735 1.3659345 9.720276 5.1209426 0.8694434 -5.305715 -6.309346 5.5918703 6.3418427 -3.3572965 3.4076352 -7.08524 -19.61841 11.0369625 -7.24991 -14.422947 -8.316202 -5.5736165 -5.748348 0.5274442 2.617658 6.1877813 -1.4662882 -5.813348 0.8141399 -2.4393399 2.3638844 9.034385 11.093702 3.3184872 -3.4478707 9.452228 1.1356933 0.8109004 -8.094739 5.849025 1.2008457 1.244471 -3.087097 -1.4971163 1.4820988 2.0658529 -3.2491057 17.040985 8.022009 -0.9549458 10.298704 4.3086314 11.189981 1.9438839 -5.792169 7.491359 -2.930305 -2.5294838 6.049024 -7.017242 -0.3110652 5.220974 -8.584123 1.8649565 5.350346 4.830081 0.44413376 -3.9398665 3.5803688 1.6650205 -8.430607 1.893331 -1.2209911 -7.1268606 -15.374909 10.611412 3.8653588 6.310605 -6.16634 -6.850061 -3.3123531 3.8312218 4.7045455 -4.274603 2.8369756 2.9018464 8.6745615 -2.273532 -1.0153341 0.18421172 -1.689908 5.488908 -1.8666795 -2.6632874 9.802754 -0.75198185 -2.1596968 -2.2479942 4.4371805 -1.7168877 -13.201299 0.2434746 7.1740327 1.7198405 -2.8829727 -1.5162706 0.8885174 2.9887047 -8.902715 4.3436813 1.6004848 -2.0265872 10.759171 -6.2435627 -1.2287458 6.0544424 7.453953 9.616627 8.807715 1.3051273 -9.531003 -6.9954867 7.8471026 -13.982878 15.727042 6.316683 -9.535173 7.079353 3.0489929 4.7818384 -11.074628 13.957505 17.019983 3.6705391 5.089509 -3.865543 13.732568 12.14458 -6.3788753 -1.0503471 0.9589646 2.9207065 19.758463 -8.087518 -6.6674166 12.1181345 -8.65803 0.67091364 7.765144 -0.51662374 -6.820001 2.2393045 1.6181326 3.7466807 15.869866 5.9505486 14.680673 -3.0073273 -14.850151 0.56580377 -8.271908 1.3734745 4.9376826 -3.7859411 21.533058 6.0486336 -12.384549 -1.9277492 8.546383 9.202414 8.983715 -0.343682 -2.3303795 1.3521917 13.181649 13.007167 -2.3023422 -1.3055155 -5.837597 3.7550364 -9.988461 0.076331496 2.3606625 -1.0069079 -0.48126402 -4.3794622 3.8746974 0.29593003 6.7638807 5.079821 4.3502192 6.6260147 0.060094073 2.8389804 4.884799 1.1330383 1.361459 1.3896999 -3.130678 -5.9568534 5.4577675 12.18443 3.6393342 1.012407 0.84918565 -0.7361165 1.8795489 8.060063 0.23943146 -1.1488082 -5.308044 -2.6413784 -1.5062807 6.399966 -2.9995553 -2.5383914 3.4444973 -6.0872173 -3.5037265 -0.11799386 -5.6069 8.849075 -4.3002963 -8.814756 -7.440832 5.79346 3.2603054 4.3623104 1.5013822 6.1012874 2.2385275 0.5586534 -1.3946053 0.79952306 8.604757 -0.5695567 -12.45073 -6.044757 -3.2117846 -2.2411437 -2.11852 -0.5114677 5.0116086 -0.14726691 4.001847 -6.07318 -4.633302 -3.9261823 3.6004577 4.871695 -4.204723 5.2617464 1.8015769 5.4187965 2.1120298 -12.206485 -2.9003913 2.8020082 -4.5444303 -5.497653 1.6401491 -1.7724042 -1.1990981 -4.8807206 5.40016 4.868945 6.5227394 0.060964823 1.6916742 -0.63234013 1.1018782 5.470599 12.479987 8.241161 -1.0097697 -4.4618373 6.96664 3.8583105 -4.1388474 -1.4518871 2.7521806 4.015256 10.715355 -9.993914 -2.407544 -2.5895247 10.563923 3.6828463 7.140721 -8.26813 15.634069 -2.3423085 1.4579804 -13.708567 -1.0301698 -4.5028443 8.549122 5.525816	4-deoxy-Delta(4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc6S is a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose in which the galactose residue has beta-configuration at the anomeric centre. It is an oligosaccharide sulfate, a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-glucopyranose and a member of acetamides. It derives from a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc and a 4-deoxy-Delta(4)-beta-D-GlcpA. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S(2-).
54682832	3.6544273 6.2458653 -1.9643582 -2.1445665 -5.678175 -5.2820396 -5.6391897 0.6572671 -4.8439198 4.961606 8.885627 -4.365108 6.748055 4.9514675 1.2380581 -4.303974 6.0360565 2.3747108 -10.081723 3.1953943 -1.0185238 -4.620918 -1.7466588 -5.636288 -6.214848 -0.90722704 5.719697 9.583719 -3.8017478 -4.880139 -2.5089133 -0.029158965 -0.37521753 3.7224026 10.101453 4.9288177 1.2819939 -1.2283533 1.5199983 1.2420473 3.784743 -0.075499445 -0.63411224 -2.1841426 -1.3579984 2.3441377 -0.029339641 -1.6841289 -1.2513489 -3.2976098 6.6594143 1.7867756 0.74047947 4.254827 -2.1648724 -0.21607271 -3.6833963 -0.32081288 0.4823718 -2.6193318 2.2509754 0.33091956 -2.5850568 4.539639 -1.9070497 2.4498992 4.073207 4.5781784 3.695273 -5.1726832 6.7150354 2.218811 -6.6878347 -2.7209587 -1.3171606 -3.1473165 -7.816347 6.2844787 5.7829437 6.037751 -2.2091584 -1.7758809 0.19868676 8.178629 0.9553226 -2.3282018 -4.7234306 -3.3788712 7.1557107 -3.812843 0.9330832 0.26615524 4.0859895 1.9952986 -3.7658455 2.3599296 -0.16461906 -2.0389614 -2.998447 0.6401906 2.8991158 -5.066696 -6.59189 -2.1106853 1.9200128 3.2393477 -1.4877954 -0.9794015 0.7216795 2.499213 -1.8088919 -1.4563044 -7.8226013 -5.699632 1.8408309 -2.1500678 -4.453464 3.7444298 3.9668875 7.2908244 5.4191303 -3.4203851 3.3344676 -1.2180029 5.808805 -9.565988 8.190529 4.2245407 -1.9794421 5.5621943 3.6381745 -2.7845116 -7.1057935 2.5424476 8.220889 -2.3954291 2.4092991 -0.4070479 7.5289407 8.017665 0.26548702 -0.9127534 0.77054495 5.7574043 5.4500685 -9.303752 -4.4095035 4.4349995 -2.1618354 -3.7384963 -3.4448218 -1.0328312 -9.893914 3.0179079 4.1756787 -5.517564 0.4289794 3.7664387 5.1969066 -4.25774 -5.2390656 6.8349533 -1.0344865 -2.2978368 4.830295 -1.5907594 3.9454403 7.920099 -3.3467577 -2.3058069 -3.2720392 7.699007 0.8408712 1.6626246 -2.619753 0.5798985 5.5296564 3.8820217 0.30698118 1.8686506 2.8652482 -1.221326 -8.164731 -3.5719123 2.2026148 -1.8725793 -6.8728456 1.2730031 0.028545946 -0.13189805 3.635247 6.96412 4.9450483 -2.9856405 2.3047476 5.2830915 9.577701 -3.197983 2.9246585 2.905423 2.8046422 -1.1650879 0.8886121 2.4268534 -0.92511153 -0.26078877 3.036697 -6.816027 4.8422546 -2.3301923 0.5748271 4.7900834 5.4873905 -2.2141802 6.968192 -2.6269627 2.594658 -4.867377 0.26142642 -0.025766894 1.2427523 2.5145724 -4.150501 0.90441126 -5.738146 2.4208353 -1.052757 -1.3196695 -0.07982005 1.4875002 0.5018168 3.2050438 3.5172856 -2.4676056 0.32240698 -4.283217 -1.7150422 -4.557357 -1.9849565 -7.6332016 -3.2493849 -3.6378446 -2.4292932 -2.4060159 -1.409132 2.5304017 -1.3408754 1.7576251 -2.6643033 3.5414019 5.1146126 3.0535166 -0.50672525 1.3548589 -1.3334349 -2.438512 6.053236 -2.189486 -1.4586393 -3.3818402 -0.14863119 -5.1684985 -6.379729 -1.2181826 -5.7104616 3.7277966 7.1963525 1.5162557 3.7791896 0.030157194 -0.4250477 -2.981269 0.6248877 4.2361813 -2.9234614 3.051417 1.6893824 5.166435 1.2731627 -3.2682228 -10.356366 5.370132 -4.390731 2.4299786 2.020058 0.31694502 -1.6370064 0.8586808 5.439689 5.203112 1.9464251 1.2126726 2.0941362 0.36256236 -0.8283557 -1.324032 0.5958698 0.96037424 2.4299164 2.8741636	(3Z)-ravenic acid is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,4-dione substituted at position 3 by a deca-2,4,6,8-tetraen-1-ylidene group which in turn is substituted by a hydroxy and methyl substituents at positions 1 and 4 respectively. It is an antibiotic isolated from Penicillium sp. It has a role as an antibacterial agent and a Penicillium metabolite. It is a polyene antibiotic, an enol and a member of pyrrolidin-2-ones.
485186	-3.4974327 1.9910691 0.072203144 -2.5555122 1.1974906 -7.33418 -7.5632234 2.5067222 -1.7610949 2.2646532 7.451216 -9.987693 -0.74635077 12.122825 6.8058443 -1.5911851 4.069571 1.4200629 -11.125669 5.507228 -3.9688306 -5.256077 -1.6685811 -6.2624693 -0.26561308 1.2869627 -3.526359 10.120889 -2.6848986 -3.1883538 2.2651207 -3.1682673 4.5006013 4.0283084 1.0996025 4.9462857 -0.6292202 4.8111672 -0.11686746 -2.707394 -3.3045666 1.1314377 0.5063874 -5.5990596 2.7069695 -4.7885127 9.112497 -5.458979 2.0936377 6.6879225 5.8073816 -1.6973348 5.156712 4.23935 -0.37617502 0.8038921 -6.156218 -3.178215 -3.7769594 -1.5499885 -2.555663 -4.7469144 -3.498366 4.906968 2.1252246 -1.6312176 1.6605866 0.41141143 0.9625893 1.8506303 2.2919743 -2.5492928 0.19402565 1.754402 -2.4796846 -1.7962024 -6.8466053 13.743198 7.540693 5.237836 0.023077473 -3.8113728 2.4239902 0.21782836 1.4980284 -0.63272214 0.7075827 -4.0447 12.801501 -4.4708114 -2.6904457 -5.2996616 -0.23211353 -3.1842787 0.89298993 0.5843818 0.8567428 0.8794364 -2.5969522 1.1130493 -0.32655698 -6.557689 -6.9878993 -4.079756 3.8732748 4.078746 1.5363607 -4.770872 4.660948 2.4701855 -4.745531 -0.3298005 -4.436136 -0.8219801 9.129377 -4.5148206 -0.3975482 -0.3964897 4.1817665 7.8879285 5.7573924 1.2031987 -4.5774693 -0.40380135 8.56802 -10.363878 6.129271 8.40709 -4.35597 2.189259 3.272025 1.2033778 -8.250288 1.9332476 11.155808 6.214512 -0.9253424 -3.686784 4.791581 7.519018 -4.2148633 -0.95243895 -0.50352645 4.972914 9.498443 -7.6272364 -1.6323837 1.3025951 -8.956324 1.2684354 8.000805 -3.3332462 -12.404668 2.3711963 -3.8517184 3.2864044 6.148226 0.78482664 2.9490867 -7.5856442 -4.6879287 -0.06748576 -2.095553 -5.1061735 10.566735 -2.531444 9.455214 5.2509623 -2.163799 -2.900797 1.6842654 3.6437573 5.8569794 -2.147863 0.902689 -1.5800092 6.0300765 2.642031 -6.009842 0.8012932 3.3020911 -0.8588231 -8.531406 -3.0767906 4.644998 0.7449546 -4.9574833 3.6150067 1.4588052 2.206341 5.895799 -2.2737513 -0.70587116 1.5154479 -5.1266828 -1.473836 3.7659218 -0.3181122 -0.32061505 -1.1220914 1.3159488 -6.4436097 2.4490643 4.167863 0.20623054 -0.56318706 -1.9782588 -1.6230309 3.6460464 2.8427083 -2.1025362 5.0189943 2.2140381 -3.3975942 4.2636576 2.4581552 -1.2800907 4.880458 -2.180115 -3.1140354 3.959649 -8.410954 -8.243149 -3.0861695 -7.057523 -1.4597294 6.674206 -3.2578433 2.0517795 -4.7647142 3.4837172 8.252967 3.9704385 -2.902314 -2.8057237 0.34153086 -0.93669546 3.2394648 -1.5379044 -1.288193 1.0413841 -8.720625 -6.852534 0.137801 2.1704998 -1.9843441 5.616669 -0.16437739 -6.5823665 1.0612514 2.8177052 6.6866183 7.5353336 1.3450252 -4.6469913 -1.1806169 4.5916395 -5.527489 -1.4812024 -9.543609 -0.9112421 -5.9433703 -4.375249 5.271597 -7.468413 0.0821114 -2.8489592 0.1485162 1.7784401 5.739271 1.5680785 -4.8511186 1.0105118 8.701056 12.919511 -2.6139317 3.029693 4.924567 1.153489 -0.70468885 -10.999137 -6.368049 -6.406117 8.486244 7.512029 -4.4493256 3.2509742 -1.6117551 8.622344 1.2325275 1.4417613 1.4125255 7.984882 -3.4873924 4.4386263 -5.96973 0.07483882 -2.566924 1.7118335 6.8773966	Egonol is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a methoxy group at position 7, a 1,3-benzodioxol-5-yl group at position 2 and a 3-hydroxypropyl group at position 5. It has been isolated from Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a primary alcohol. It derives from a hydride of a 1-benzofuran.
76966805	0.6022355 5.1778426 -1.8912624 -4.167868 -1.2354815 -5.5385723 -0.7872985 3.5618777 -2.7198925 2.6927776 1.791071 -6.0115633 0.24099267 0.5756713 -2.4336054 -2.497324 2.80806 -0.8838935 -7.2434335 4.3650413 -5.5541954 -5.9603395 -4.5888157 -5.0157013 -2.7392056 2.0792708 2.2159085 3.8491905 -2.72118 -4.5562415 -0.047085837 -3.1145012 1.3455622 5.286655 3.6461067 1.8373549 -2.0151188 4.41898 -0.55269 5.722754 -2.458282 -0.30136192 1.0640717 -0.8134377 -6.3606205 -1.6073517 -0.86709887 1.6202784 -2.770788 4.3004932 4.314603 1.2351713 1.0523573 4.2056384 3.1983376 1.827514 1.551744 1.8685384 0.51317656 -1.7650647 -0.15709563 -3.4914002 2.9343953 6.2971883 -3.467064 2.871618 4.345491 2.5929687 1.4575568 0.9174017 1.8357506 3.8333366 -4.3401117 -0.9002937 -1.3612365 -1.990462 -3.3047802 2.5095801 1.468254 4.9745264 -6.361372 -3.2921479 -1.278488 5.34772 3.8876066 -3.711988 -0.70597386 2.1677127 5.681777 -1.1506925 -0.14861128 1.838007 -1.6076187 4.350492 -2.1827838 1.588382 0.29367578 -1.5052538 -3.1690066 1.0429792 2.8832126 0.27696562 -4.721038 -2.592465 -0.042596824 -0.2556712 -2.9554758 -0.5465216 -1.121686 3.7211852 -3.3501687 -2.3382714 -3.3563848 1.1559066 0.46376827 -2.4209273 1.3199065 1.8121524 3.5278149 4.633322 0.7681901 1.0035948 -4.798487 -1.9724357 2.9465878 -4.236128 6.8236217 5.786578 -1.9287145 1.521949 6.1523695 0.19851373 -5.0250387 3.819315 6.5029955 -1.0507574 -0.8429428 1.4154764 9.927303 0.51366913 -1.0681194 -1.3234434 1.5265834 5.8488355 7.189699 -6.6441846 -2.9346886 4.975883 -4.955571 1.1217288 0.65142304 -1.0420778 -5.7745547 2.7866783 1.0125788 0.12580988 6.8099914 4.383799 4.6698427 -2.1029508 -7.153857 1.4168627 -2.902015 -4.618726 -0.76366585 -4.891513 8.462016 3.5267274 -2.959224 -0.6541254 -2.386468 3.6904094 1.8755995 -0.2849278 -0.55243206 -2.8374205 8.874207 6.314325 -5.7398705 -5.8168607 4.505922 -1.3254423 -4.9086585 1.9178143 6.5624237 2.5442913 -3.534887 -0.43734032 4.3597927 4.1284866 6.472338 5.874992 2.2289379 -4.409132 -3.406354 1.882979 3.1562006 3.0012574 2.4534123 -0.7626905 -4.2660947 -2.8955636 2.7473207 4.242235 -0.34210175 -2.5091982 3.0245492 0.17970103 3.2474172 3.0989056 1.9470291 1.1269052 -0.033846773 -2.6181393 3.546848 1.6253308 -5.0712504 -3.2254484 4.248898 0.32983947 0.015345156 2.956492 -4.050454 3.6880572 -9.07981 -0.53270245 -4.0894523 1.8080184 -5.6603565 4.080314 0.3663739 1.6492594 -3.362688 -2.8089452 1.5649137 2.5912547 4.4352627 0.000573311 -1.6674745 -2.290935 1.0484152 -1.169554 -1.1394877 -1.0548844 1.0928473 -3.7302701 -0.40357727 -1.5321643 -2.8859866 0.3394637 5.869265 3.4301834 -2.2870796 3.1527905 -1.3576355 0.96148986 6.89289 -4.9882727 0.50527394 -0.6473848 -0.5701743 -4.6411796 -1.3078376 -1.8532162 -1.036899 -0.2852574 4.1903276 0.5791545 5.1375875 -3.0746768 -3.3861701 0.4512473 1.7827137 4.574889 4.067362 -1.0904346 -1.4701651 0.5679541 -1.4958037 -3.0993514 -8.20837 -1.2651923 -0.28910103 0.99459136 4.576135 -3.1692274 -1.5005351 0.419118 5.1069818 -0.08035955 7.2827206 -3.3574746 6.235555 -1.2058375 -2.196623 -6.173724 2.1056232 -1.9901695 3.6777792 4.1909337	(2S,4R)-hypoglycin B is a 5-L-glutamyl amino acid resulting from the formal condensation of the amino group of (2S,4R)-hypoglycin A with the gamma-carboxy group of L-glutamic acid. It has a role as a phytotoxin and a plant metabolite. It is a 5-L-glutamyl amino acid, a member of cyclopropanes and an olefinic compound. It derives from a (2S,4R)-hypoglycin A.
24809132	-10.352016 11.307734 -18.114103 4.447531 -10.664057 -15.055391 -10.295826 -1.7723569 -4.9365206 8.63321 1.2959793 -22.39113 -3.623822 22.409176 -5.0720377 -3.502462 8.757205 6.9279532 -23.695913 10.604086 -16.479631 -7.4940033 -13.233406 -11.928877 -10.529366 2.4025822 -1.974582 21.73993 -8.683482 -14.963725 2.6029074 -10.59567 2.996016 18.115353 18.875996 4.0475144 -2.478604 -6.932401 -14.824671 0.26995784 -1.4925922 6.715549 1.3568842 -5.9688077 -16.95685 -14.15657 12.714573 3.1604497 7.835654 8.55984 14.075939 -5.3776712 9.929303 7.370122 -7.6716785 -0.78325725 -0.4415175 -3.6959617 -11.623542 -5.159693 0.77730787 -4.195412 -0.89615864 21.831106 -6.972167 -2.4520137 11.79447 16.663609 0.023480132 0.9570372 -8.581923 13.183287 -18.402643 -11.139072 5.923127 -13.967317 -17.795034 28.19177 18.384357 22.798006 3.342957 -9.922917 5.318889 22.321411 0.13387558 -4.1022706 16.542921 -7.2967243 33.287838 -21.053574 -6.9892607 -11.476619 -0.29642496 3.2813213 -14.965725 21.993242 -1.2627424 6.9153833 -5.6298137 -2.0494769 -2.6575186 -18.768957 -22.904413 -0.45141512 23.553917 3.6163392 2.3001316 -10.058685 -10.489029 22.841997 -7.422481 -16.8621 -23.333368 -13.214547 25.031738 -10.141853 9.537383 5.838528 13.511415 18.365402 0.97580665 -4.2938747 -20.048792 0.64178663 25.07037 -28.896343 35.8693 14.455975 1.6991261 18.678757 21.907816 -8.552045 -27.744246 15.062605 32.572987 1.7453529 11.693688 3.0515184 10.802396 19.694647 -8.727269 -5.792121 -3.3938067 14.785252 27.797916 -4.4358563 -9.697306 19.026667 -18.588966 -2.318451 11.7548485 -10.70865 -44.962933 6.407787 -3.4712088 -15.145829 21.44277 6.6089597 13.847488 -25.005495 -11.304437 4.931722 -35.156666 -7.1878 4.0696793 -12.859217 37.918022 19.109133 -10.681615 -18.076185 -5.753248 14.394898 22.25672 -2.8765721 -3.1503093 -17.940563 10.417233 25.105574 -17.125847 5.8199744 5.8895326 1.901091 -13.401926 -12.369952 17.583 -15.632601 -5.5603747 19.434553 6.5396 1.7410686 22.354572 7.1886616 7.6430254 -7.276465 -5.0436397 4.175045 7.2516837 4.7517676 1.5325108 7.7107844 7.7379165 -21.991869 7.5935516 16.028944 5.1518598 10.971035 8.433955 -17.898432 2.3903644 4.2030015 15.195081 5.597916 10.065688 5.911446 12.312741 14.135519 3.3121974 -0.31513873 -13.393509 -5.2216034 14.641873 -36.16211 -9.958324 -6.9272842 -29.419458 -10.815597 4.145455 -12.011782 -9.490141 -3.800815 3.9922893 11.604447 9.806534 -2.7327113 3.511252 -2.604392 5.5135155 0.22480589 2.1195726 -6.8439136 -3.4162297 -19.22033 -10.558595 2.548101 -1.271092 -9.113486 6.0884876 -0.07836018 -9.989001 -2.0081372 26.82618 19.149506 -2.3013778 5.608562 -12.292475 10.804 16.31433 -16.791147 -1.4338299 -10.006893 -9.140619 -9.75212 -28.858812 1.5602916 -19.180523 -0.888002 -0.031700075 5.158002 14.412971 16.107927 4.969031 -18.619328 -6.575847 18.525995 23.83553 -13.8179655 6.9209857 8.853174 -12.02616 -18.0452 -33.154236 -10.382082 -17.523394 20.408283 17.296312 -13.528963 -6.822666 3.5911644 23.129305 2.1873057 2.7413592 -11.013209 34.112423 -11.373135 -1.5258591 -25.7584 5.733563 -2.2201142 -4.5512495 12.311085	Grassypeptolide is a 31-membered macrocyclic cyclodepsipeptide isolated from the cyanobacterium Lyngbya confervoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle.
23665584	0.20610666 2.7543628 -2.5362775 -4.300473 -4.7654305 -4.1326346 -3.3904512 2.0980809 1.016791 1.3124837 6.990029 -6.775717 1.5398192 11.15729 3.0660615 -3.5878158 6.9584913 0.11922869 -11.3576975 1.929285 -1.5512269 -6.985824 -3.0066843 -5.6201825 -2.1749194 -1.2929516 1.0470573 11.271092 -1.9154849 -3.2914863 -0.11084744 -3.615724 4.1739283 4.7663927 4.541835 5.053361 0.30968204 3.7855022 0.46649212 -0.118254006 0.438455 -1.134191 0.0051184185 -7.376334 -0.98022944 -1.254849 4.478567 -3.3831778 1.0671277 4.3527236 6.5563216 -2.4934797 5.6820917 8.218603 2.2138493 2.0970163 -3.1566274 -4.1529555 -2.9907768 -2.2933683 1.1899612 -4.3792305 -2.5915654 5.5858955 -1.6948758 -0.47868708 3.4934287 2.4795234 2.3034985 2.2915525 3.8956559 -0.35316265 -4.667469 -1.3418516 -2.5972176 -3.002457 -6.392717 7.925812 6.9376745 4.690923 -3.003446 -5.286245 -0.8052385 2.4595542 1.1870809 -1.9642116 -1.1191051 -1.5705888 7.7168274 -2.1755476 -3.068352 0.29237163 1.9286249 -0.5742596 -1.5249934 4.0167565 3.43777 1.5520759 -0.83234406 -1.1213497 2.4912598 -8.15078 -8.463674 -4.9551973 -0.14806661 2.7792857 -0.58556896 -3.3636498 2.7854106 0.23339769 -3.4757404 0.1383194 -4.7739415 -1.0430063 3.2502143 -3.0660744 -0.5371657 -1.6238112 3.728986 6.8594656 6.8115535 0.14520499 -1.002171 -1.2159635 4.2754207 -9.186104 7.1998396 3.754782 -3.1704996 4.522882 4.2818017 0.2113328 -8.691573 1.558742 10.383442 2.950272 1.1026701 0.59501356 9.925742 7.4238296 -4.6323495 -1.9150244 -3.4152684 6.026738 5.849139 -10.102225 -2.1226053 1.6236069 -6.3357825 0.68442 1.8122557 -1.0154159 -15.259597 2.637834 -0.6886362 0.1443107 7.695493 3.6828089 4.108242 -5.402489 -8.783086 3.406772 -1.4735714 -6.032577 4.926745 -4.9257536 6.8350253 7.4084177 -3.9015372 -1.1425774 0.6039216 3.9504027 3.6366467 0.12534198 -2.0104322 -1.5004618 5.777052 5.047734 -2.2263 -0.29753664 3.1749978 -0.4238108 -7.401197 -2.556695 3.6187878 -1.985059 -5.558028 4.330984 2.5020242 3.2332006 3.4644973 5.9241376 2.0192173 -0.4160514 -4.154675 -0.014323309 4.0314217 -2.568612 0.48057646 -0.3679908 -1.0631976 -3.4863474 3.3159418 5.5734253 -1.2784017 -0.5734687 1.1229128 -1.6773255 4.464258 2.272944 -2.7586534 4.4006257 0.7265004 -3.929462 4.1012454 -1.2563816 0.5901263 0.84411204 2.1615298 0.40090966 1.8767334 -2.2714572 -5.6894407 2.9414692 -7.9742494 -1.7770606 4.6975746 -1.8599974 0.8381552 -3.352107 3.040199 4.529796 -0.04366961 -3.3473012 1.7102779 0.96649903 0.80444705 -2.1178553 -0.40458235 -2.91912 0.49097705 -3.4106295 -5.075624 -2.1397262 1.2908945 -1.3098575 3.3592281 2.3541307 -2.6826594 0.9987675 2.84579 3.4478874 2.572447 0.97428274 -1.9986981 -2.2772408 4.7639728 -5.2975316 0.45915404 -4.838615 0.38636598 -7.7305536 -2.1581771 2.9179227 -4.3048997 3.3789744 0.55089056 1.3959415 2.3686652 1.5285587 0.7199375 -1.094188 5.801112 9.282317 6.242987 -0.22212006 3.567111 3.6562228 0.080135524 -2.4154537 -11.4908905 -0.9539942 -7.8569093 3.1077836 6.7562256 -4.1332273 0.85951585 -0.20518361 7.13931 0.7989355 6.0800834 2.773439 7.969146 -1.7969469 0.85516596 -6.436874 1.3616949 0.3177658 3.424896 4.3498745	Mycophenolate sodium is an organic sodium salt that is the sodium salt of mycophenolic acid. An immunosuppressant, it is widely used to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has a role as an EC 1.1.1.205 (IMP dehydrogenase) inhibitor and an immunosuppressive agent. It contains a mycophenolate.
91828300	7.90886 22.834013 5.432782 -9.594324 6.8334546 -26.219044 -5.3799295 16.680653 1.9266585 15.99439 19.86763 -16.517878 2.1760828 8.597967 6.3532524 -9.926165 9.322708 2.973823 -37.91288 14.480303 -19.768303 -18.055075 -18.090906 -22.223467 -18.488594 9.9784 5.298012 23.883194 -10.186521 -16.790012 0.2856107 -1.7614443 2.6604838 18.439705 25.459648 11.150841 3.0075347 23.819592 -0.08883389 5.5358157 -11.038009 -3.9830987 -6.1313887 -9.113833 -22.938059 1.5317216 6.281835 1.2567363 -3.0769534 11.687421 23.423725 1.8075991 15.104488 13.599945 18.965178 -9.146978 1.6618891 -0.34741223 -7.164096 -15.515703 3.9831004 -16.170496 10.7941 23.216032 -2.27371 -0.061904617 5.549034 1.1380734 8.180677 -0.057068318 2.090824 6.1212754 -23.571817 11.205107 -1.6606078 4.456754 -19.382368 13.644371 7.9054255 7.246016 -11.38657 -8.58793 0.32437944 14.188596 2.4269924 -2.851953 11.573787 6.2151165 22.154161 -14.916552 -2.9049175 0.7827585 12.101764 2.3529434 -6.647555 -2.1762204 14.381161 -2.6355999 8.263932 6.3524814 12.579595 10.605221 -14.485261 -1.948777 -4.5748873 1.3610908 2.4281025 0.15958393 9.933806 25.378439 -20.06105 -1.9183412 -17.653835 -5.3981357 13.392162 -2.8813097 -6.4824004 5.710637 16.703453 18.932709 24.035025 -0.26480922 -23.671991 -0.09666026 14.846319 -31.218107 32.145275 21.20513 -5.9863505 25.3445 18.236858 -3.8175666 -20.020866 20.967869 30.526726 -2.191249 10.0419655 0.8330998 32.93555 18.290838 -3.7866697 -4.3880844 5.6594167 18.430704 31.258677 -31.12568 -9.854827 31.220064 -28.739946 3.2315714 15.475426 -0.5726665 -27.688751 6.0507126 -9.346013 6.8964624 19.93049 25.116007 31.568285 -13.69834 -19.64453 3.852713 -23.549673 -12.763667 13.549333 -10.063936 31.253105 17.573875 -17.64158 1.0859605 8.098238 16.335827 11.331773 -4.7608614 0.18776624 -5.7184334 30.434584 10.547312 -7.231252 -8.077818 1.7074517 -1.7326851 -8.890001 -1.6256253 19.187634 3.9810858 -3.42636 -5.2114305 4.6463165 2.0397866 15.633767 17.717978 3.1174555 -5.8465486 -3.0950367 10.384644 5.4769354 -1.5142549 0.8671257 -0.19769934 -9.149836 -9.49412 13.827951 16.029795 3.551493 -0.5829134 2.8041468 -5.3694897 12.792331 11.692546 1.3612701 5.8782525 4.2477098 -2.1826801 2.8778994 9.867587 -6.877102 5.9362907 16.311014 -3.6969862 -5.609376 -3.4724512 -11.341581 10.929328 -25.12125 -7.271217 -9.537673 0.9466498 -0.5766162 1.5926104 0.8989672 13.43998 -8.104932 -7.5413594 -0.5802107 1.4877068 22.67164 -5.5032973 -7.0101075 -7.208467 4.029583 -1.2185794 0.05717643 -6.415 12.075066 1.2211617 1.2223732 -9.635526 -6.172241 5.424915 17.68568 7.3407593 4.815875 2.4095037 -0.93562484 5.466072 9.250977 -23.73906 -9.294359 -5.5572233 -2.0238745 -11.90171 -7.0050087 -4.5071583 8.169892 -2.8594913 11.637523 0.23360121 12.916933 -7.9810925 -2.8516014 3.2042668 12.5947485 -1.2680008 20.017109 12.9077635 -4.6934967 -12.8984585 4.5256767 -0.58922297 -2.2401054 -3.8861966 -10.120924 0.47538507 15.901292 -6.0225415 0.8033031 -8.382086 12.630146 -0.30404082 16.61208 -3.1670039 16.816284 -5.9421244 4.702238 -18.182627 0.38110375 9.025815 7.3096976 8.724639	(2E,7Z)-hexadecadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,7Z)-hexadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,7Z)-hexadecadienoyl-CoA(4-).
60996	-3.7738388 3.9382331 -6.8680224 -0.58681315 2.934421 -12.036774 -8.458364 1.9673607 -4.48376 6.1377554 8.057484 -11.469314 -0.9766053 7.0660706 7.5110865 -2.2138107 1.7101122 -1.6869866 -15.136267 5.428394 -8.428623 -2.754515 1.6115686 -5.766835 1.559054 -2.6224139 -1.7476925 5.8504453 -7.3168654 -6.3169084 -4.5602245 1.2852516 1.7499374 6.911864 -2.57426 6.6663976 -1.5713125 4.459031 0.9237842 -0.74666756 -3.409502 2.369015 1.141173 0.8596785 -4.47875 -1.7864262 10.371708 -6.513021 -4.814954 7.41192 5.2685213 4.241543 5.462634 4.042444 -0.841794 2.938955 -9.585478 -1.2941223 -5.5376654 -2.5405607 4.775224 -1.1220952 -0.15063499 -1.3821678 -6.172727 2.5463097 1.7832154 3.5065408 -1.9880388 4.5211635 4.731004 -2.1050887 -1.9016339 1.4489843 -3.1607988 -4.70295 -7.200883 6.960341 12.290374 11.823246 4.846481 -7.613177 -1.9460658 4.2306037 -2.7462597 -1.8580308 -2.3981903 1.8714572 7.87156 -1.6744338 0.064618625 -6.694959 -5.7142715 2.1601644 2.0405014 2.0909789 7.6433415 -5.5975766 -6.4779115 3.1910405 -7.553394 -0.89117944 -9.174335 0.7713025 6.8232656 -0.8998997 -0.7587286 -4.883379 3.4504967 2.2221239 -13.399916 0.38286296 -2.3707273 -4.949454 7.006927 -1.5620897 5.869229 2.5665658 -2.066037 10.4490185 4.062375 -3.225491 -7.230009 -8.074915 9.765122 -1.5997608 6.888812 4.549093 0.4775481 4.820288 5.0283866 -0.8085939 -4.041036 4.2718725 3.0526128 -0.7332955 0.6857666 -9.516483 1.631198 4.929975 -5.604646 -2.254935 1.0557774 0.018852577 14.804507 -2.5196948 -6.3475385 4.8262796 -6.5747137 -0.796953 12.310078 -9.317163 -4.363894 -2.6262476 -2.4779935 0.9190514 5.0664363 -0.60286707 1.4083469 -3.4700084 0.60910773 -1.7226086 -7.5649605 2.3944428 7.890569 -3.5464823 11.03352 2.43149 -4.914541 -6.3511753 4.0937696 -0.084674455 8.597137 -0.96550786 3.0701518 1.0118616 9.962063 2.9039536 -5.775522 -0.862089 5.1583643 4.3451333 -5.0476046 -3.3047414 4.4140224 4.379967 -5.7861786 2.8426101 1.2539403 -0.7435376 11.033754 1.1538535 3.7680216 1.2892755 -6.8475447 -3.4505234 5.100868 0.40934393 -1.6881118 -4.8215127 -2.3037703 -16.633846 5.0334163 4.6693735 3.8782642 4.4839296 0.46499744 -1.777761 9.81547 6.4612164 -6.4341598 10.52046 1.6564701 4.9984207 5.601661 3.3881683 -0.5514473 3.2270145 -3.674999 -5.975157 -2.2059782 -11.720737 -7.664226 -1.0942761 -5.4746213 -2.2010713 8.105745 -1.6374888 5.090745 -2.7097266 2.8564036 13.566778 0.778563 -0.023388386 -3.6253762 2.5186825 -1.0528753 0.35314584 -1.1119769 -2.0868304 1.7001663 -7.610045 -2.499572 2.9229054 -4.047576 -2.7639818 9.333222 -4.029913 -2.6957262 3.3902972 -0.5545732 7.8423653 5.4580073 0.35385185 -8.067035 1.1586862 2.5985708 -5.0826187 1.1867181 -5.565311 2.081231 -5.1314096 -1.9406536 4.8708224 -6.76901 -3.6474917 -1.7985588 4.978528 -0.9925507 7.407867 1.2106745 -2.2666721 -0.022820562 12.506347 12.17998 -5.8223057 4.0131717 4.061289 5.2914085 -1.364813 -9.087458 -10.04133 -3.1746638 8.820616 10.664175 -7.9127045 9.816007 -1.558142 6.6402063 0.17229876 4.924858 -3.6733584 8.994634 -3.0737133 1.1932886 -3.681158 1.3225919 3.3800426 5.1240115 3.532766	4-aminoazobenzene-3,4'-disulfonic acid is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at the para position by a sulfo group, while the other is substituted at a meta position by a sulfo group and at the para position by an amino group. The disodium salt is the biological stain 'fast yellow'. It is a member of azobenzenes, an amino sulfonic acid and a primary arylamine. It is a conjugate acid of a 4-aminoazobenzene-3,4'-disulfonate.
18381	-2.018135 4.7691503 -7.456904 -4.375902 -0.9446099 -7.5280075 -6.119908 1.6816919 -0.3314178 0.65116644 6.4543586 -8.117216 -1.8443815 6.3367634 1.2601417 -3.088765 6.2779098 -0.98841125 -12.993094 6.46492 -4.599142 -9.316593 -1.8768027 -4.4781632 -0.6997038 -0.3012279 0.14742386 6.2068305 -1.4628886 -8.227038 -0.1005526 -1.8370888 5.72933 10.602187 3.6705935 8.505489 0.4993292 1.31463 -1.0107092 0.674868 -4.747743 2.735936 4.296051 -4.9924617 -4.5783067 -1.6751611 8.31267 -5.054103 -1.3452842 3.5513108 7.1401854 0.23569264 8.115636 5.762816 1.6319503 4.9426193 -3.3501449 -1.9460272 -5.2624493 -2.2736757 4.6755705 -2.9928236 1.1626254 6.559328 -7.561485 2.7047427 4.3396535 7.2326345 -4.178003 3.7745335 0.26074108 3.7323048 -8.164545 -5.1677856 -3.3083735 -4.633508 -5.8742943 6.695278 10.555132 11.2252035 -0.5294721 -6.560886 -0.37977093 4.9678493 0.6120224 -1.2149608 1.5734766 1.5360465 10.7798815 -2.9481075 -5.404201 -4.442469 -1.2786508 5.9269214 -2.9698155 6.7712245 1.3515832 3.1668313 -6.677876 0.30224425 3.5102513 -10.006573 -9.7023535 -2.5750265 6.2938914 -0.21002208 -2.1866052 -3.3823411 -2.225651 4.5171437 -4.1704707 -2.3992538 -5.8627067 -5.7736864 6.251477 -5.9991245 5.0611677 3.6830437 0.4955312 8.2107115 3.4630973 -4.8035765 -5.7460504 -1.7264564 9.168816 -7.7951164 12.108997 3.176488 -1.1517941 4.925756 5.3981876 1.3699313 -12.706439 9.608176 13.103049 2.2417798 0.8026644 -2.1478524 8.604153 8.424265 -1.6690899 -2.2992592 -2.82115 2.3869972 11.588582 -9.846695 -6.6598473 9.493924 -8.776381 -1.9962281 7.267105 -4.442257 -11.417701 2.7856083 0.8901039 -4.2161813 9.978296 1.7813971 1.4033742 -10.325498 -5.2798004 -1.6637074 -11.248711 -1.0589911 1.5379891 -6.452771 20.061918 8.270149 -6.9488177 -5.907345 -1.2127454 1.10565 12.013023 -0.5360457 0.21999009 -6.0966244 6.833498 4.862607 -4.7776074 1.9755603 3.5882525 0.3137233 -6.250119 -3.5100715 3.309541 -0.7975853 -7.366652 6.2176704 0.22847113 -0.9029979 12.802015 0.24578848 1.6296248 -2.3604496 -3.413749 -3.1574965 4.0819573 -2.6057653 -0.58481467 -0.80678177 0.79945534 -10.078065 2.179888 7.5213037 -1.6335071 2.5703819 3.3273323 -2.984619 6.396165 1.9616804 1.363215 6.341333 4.147553 3.6899734 6.2273326 4.0489287 -3.3168943 1.1309993 -3.1502376 -0.2943041 4.748483 -10.927119 -8.076176 -1.8733314 -8.051961 -3.104244 6.038522 -6.3493266 0.28136778 -1.2843255 4.1235695 9.124029 1.3411765 -2.2023191 -1.2315975 2.0444329 -0.1709766 0.06995629 -1.2893173 -0.77503145 0.22188702 -6.7085853 -5.9214993 2.112475 -2.1223278 -3.8055391 7.0866714 2.1786761 -6.703235 -2.1285515 5.497558 6.5056286 0.53263026 -2.195857 -5.738966 2.0876365 7.224521 -2.8007345 2.6059976 -7.9271646 -1.3669039 -4.463965 -6.6519575 4.344418 -6.134967 -2.464714 0.05813968 4.3976507 4.268488 4.2669063 3.2479439 -2.9744372 3.8064153 10.151643 10.926828 -5.8484564 1.1167037 5.063865 -4.1507087 -1.4593239 -10.673601 -4.691901 -1.7420266 7.8762717 3.6971743 -2.4530842 1.3928735 2.5998793 5.6596456 -1.715809 7.026877 -2.6681955 8.3455305 -4.211752 1.7571888 -10.251336 2.5246425 5.116241 2.0916412 4.939408	Dicloxacillin is a penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]formyl group. It has a role as an antibacterial drug. It is a penicillin and a dichlorobenzene. It is a conjugate acid of a dicloxacillin(1-).
56841856	0.19181493 1.514047 -1.2953529 -0.51231825 0.009541803 -5.9874606 -1.9353241 2.4040842 -0.2029736 3.4806278 4.3386817 -4.456028 -1.1029236 -1.1275427 0.88974303 -5.129031 -1.4198589 -1.5827333 -6.038635 2.0637949 -4.030086 -2.5428681 -1.049198 -1.1756893 -0.13003735 -0.72215086 -0.19625048 0.7531415 -3.979955 -2.2507966 -2.5480406 -1.6959823 -0.3290375 3.5542407 1.1302772 1.3383689 -2.9418457 1.5167 -0.07961626 1.7770607 -2.0957596 0.07472755 0.13043554 0.9095536 -3.2872581 1.6414009 2.2745705 -1.1456153 -4.182568 1.4468619 2.6704245 0.5691023 3.0573487 3.0324438 -0.23118156 2.2072537 -1.5754831 -1.0627083 -2.731935 -2.1406355 3.134508 -0.57788616 0.16841337 -2.2098868 -3.6243684 1.9686167 2.722083 2.7480958 -1.0796164 0.7782003 2.7340539 -0.7482417 -3.3957276 -1.6626383 -2.2589524 -3.000306 -2.1883545 0.7152283 3.7066655 4.9504805 0.2544804 -3.413576 -4.6776185 1.8629096 0.7188399 -1.3310933 -2.0726836 3.281246 1.5144488 2.0020633 -1.0170369 0.6646624 -3.8567264 2.1207433 -2.040449 1.1941181 4.6697407 -2.0451128 -1.480648 1.2042117 -0.561315 0.4588799 -3.321745 1.2740338 0.05193468 -1.8385587 -0.09224737 -1.8237184 1.2510306 0.25866336 -5.5318737 0.42550993 0.6394166 -0.10246058 3.6128838 1.4834597 2.0546875 -0.93460196 -0.77291554 4.1211743 3.6596107 -1.7721902 -3.6931496 -2.769224 0.111821786 -1.1310374 4.098997 0.73636395 1.530862 1.4799299 2.822878 -1.2782458 -0.3113667 2.137086 0.6724252 -0.52123874 3.8288069 -0.82139415 3.2265017 1.7564406 -1.3065398 -1.3736433 -0.24907888 -0.15131328 5.206115 0.08070853 -2.2758226 4.185661 0.28812364 -0.9636477 2.3496234 -1.8408871 -0.07104528 -3.209987 0.943284 0.88485974 3.1053765 -0.7781374 0.7138522 0.831674 -1.4596119 -0.29824707 -2.4124153 1.1187217 1.7003713 -3.527585 3.8946111 0.7838437 -3.4856482 -1.2327472 1.9044808 2.1784513 2.6909454 0.082283735 1.1170217 0.07842209 3.8569314 4.933796 0.6923379 -2.3853393 -0.0088778455 2.6423404 -2.6098633 -1.3025471 0.096995026 0.8514949 -1.1862261 1.1817203 2.8839498 0.91314787 4.3749075 4.849954 1.9549316 1.7709222 -4.2770348 -0.327303 3.9292374 0.89743847 -0.601687 -0.54253525 -3.9175575 -5.6794133 3.3909369 4.8318095 0.13693759 0.7742365 1.2263204 1.9378834 2.8267896 4.5052276 -2.2389562 1.0161543 -1.6381047 0.5578555 2.0996995 -0.8616376 -0.1912941 -1.0967398 -0.65185714 -0.08975658 -0.9376831 -1.8757 -3.0026069 1.9119014 -1.3611307 -2.8766441 0.32735702 -1.1416591 -0.20778319 0.5797928 0.11620134 3.7923105 -1.7064332 2.2423813 0.6130781 1.0663749 3.1092854 -1.268912 0.18479799 -1.4689595 1.9429867 -0.46073002 -1.8141478 0.8064349 -0.85360944 -0.6932316 3.7234967 0.594519 -0.338074 0.0052521555 1.1971895 1.0297334 -0.059640214 1.4743448 -1.912273 1.9157737 0.5181761 -2.773364 2.021571 -1.4094361 1.7853652 -2.189498 1.2405801 0.8648969 0.99045825 -1.5156193 0.4926658 4.1747794 1.6833856 2.1621342 0.27365223 0.049739942 2.4217687 4.8781734 2.978464 -0.37633178 3.1679924 -1.216376 1.0516808 -1.17423 -1.0913006 -2.7619655 -2.2582352 0.2554421 5.3449326 -4.0917416 2.3763082 -0.35939255 2.1456265 -0.27343303 6.7329707 -2.4424858 2.1831353 -1.3885816 0.24718116 -2.5539753 -0.63693845 1.5492003 4.08208 1.7903482	Ammonium sulfate urea is a mixture obtained by combining ammonium sulfate and urea. It has a role as a fertilizer. It contains an ammonium sulfate and a urea.
46217451	-8.646054 7.164149 -10.09483 2.6436486 -1.6944118 -12.891152 -8.046508 0.042053297 0.177486 6.077857 2.1255689 -10.032138 -0.66315967 20.863356 5.312866 0.4053382 9.079323 3.3271916 -21.67108 9.90945 -9.6318 -11.926134 -4.807892 -7.381729 -3.9352713 1.0915504 -2.7412195 16.095686 -4.277772 -8.883247 0.002555836 -6.549797 5.361835 8.851863 9.822403 4.3871846 -0.37095392 2.097256 -8.5704565 -0.8763855 -1.3909109 7.9015975 2.316625 -7.535498 -3.8609056 -12.208896 9.345163 -0.1823874 5.1592402 11.26738 9.203236 -5.108675 9.912957 2.808442 0.081456274 -0.88476264 -6.996349 -4.6710296 -8.349323 -0.09296392 -2.1671875 1.0994859 -2.8718407 8.152999 -4.4955416 -1.2914008 3.1820426 11.19874 1.2082735 -0.43518746 -2.7572277 6.0759945 -9.190305 -2.4411237 2.7747943 -8.343649 -14.371839 16.51997 12.066477 15.635411 0.7609035 -4.7528086 4.808664 7.984477 -1.506981 -2.8924775 8.5202465 -8.337143 17.159353 -9.625019 -4.152918 -4.4963436 1.1526777 2.9909327 -5.8018656 8.4896555 0.7238887 5.2104225 -5.3577766 -4.8109436 -2.3062646 -12.223086 -15.562772 -1.8427589 16.739756 3.1538446 3.0762408 -12.333572 -2.6759827 9.5160675 -6.7990923 -8.430822 -10.458283 -6.339853 17.265797 -9.601067 9.550641 1.4288614 7.791503 10.69363 4.328132 -0.9182472 -11.387533 -3.6848223 17.634903 -19.462002 19.443712 6.6956077 -2.7505753 13.061295 12.914348 -2.2950127 -17.506033 9.590768 20.930645 6.9819193 4.0147133 -3.114972 7.5832424 18.674553 -5.6339626 -3.8981974 -4.1538196 8.689922 19.04116 -5.646871 -3.6114488 8.825684 -16.316175 1.0373034 10.667955 -5.218019 -30.499592 4.6979475 -3.0180097 -5.1335044 16.634777 1.5283278 6.888136 -16.812675 -8.212416 4.7553296 -14.403101 -5.3072176 7.3874187 -6.8878717 21.121119 12.811133 -11.529509 -10.765307 0.2741253 9.466985 11.881704 -1.2141986 0.31369978 -10.320499 5.184221 11.239869 -5.5979524 4.2644124 6.534962 0.43571335 -9.954093 -8.40247 8.942423 -11.426148 -10.194999 9.844566 3.1872203 -0.14917842 12.615482 2.200263 2.7299564 -1.1203908 -5.7188997 1.1594477 5.893975 -2.2342355 -0.98451364 2.7028725 2.96511 -18.179846 7.187889 11.245286 2.8642292 5.6518726 1.8405296 -7.2749333 6.871178 5.1723037 3.7348745 7.9907713 3.6234102 -2.2553694 5.7185616 6.623393 0.6927669 4.2822094 -6.7977376 -7.8754916 5.8725467 -18.975681 -7.790104 -2.7986073 -15.740005 -6.922425 3.053568 -6.2684965 0.5570371 -5.9698734 4.270466 11.1278925 7.8817854 -3.097667 -3.7434483 -2.2306988 1.9276929 -0.3487196 -0.79865795 -5.2354803 -1.051877 -10.71283 -8.777862 0.7884026 0.095687255 -6.1231885 5.397019 0.19883992 -3.8241715 -2.5103238 10.410425 12.273034 -1.6450303 4.731563 -7.337416 5.190452 9.828781 -13.397511 0.23650962 -4.7799067 -8.129011 -5.02582 -17.156586 -0.10593029 -15.141666 -1.1372504 -0.004938528 1.9926221 4.654723 8.135531 4.7069726 -9.971881 -1.9539037 13.26154 13.999137 -10.034051 6.3461204 6.8699226 -1.2509761 -5.8336596 -21.198063 -9.906614 -10.466777 15.106426 9.1286 -12.746138 -1.8158724 0.50819147 16.231928 1.6397445 -1.5221318 -5.546704 20.302168 -6.120226 -0.38203973 -12.689535 5.421737 -3.7095206 -2.3835068 9.347787	Chondramide A is a chondramide that is chondramide C in which the pro-S hydrogen at position 2 of the beta-tyrosine residue is replaced by a methoxy group. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, a member of indoles and a member of phenols.
5460453	3.1086228 2.0286617 -0.18411107 -0.90921277 -2.8349435 -0.7865278 -0.8920884 0.021237507 -1.5680963 1.1420087 1.1043907 -0.7816749 -0.7330662 0.10654676 -1.9529271 0.7909148 1.9706516 0.96584034 0.66282696 2.1710176 -3.2123432 -0.21129388 -2.5357256 -2.1148498 -1.9666667 1.2942885 0.67651117 2.5521991 -0.44268775 0.42630056 0.21021184 0.5312737 0.9649103 2.412104 3.2105403 -0.8785039 -0.30043375 -0.537683 0.35206056 1.5014672 -2.1964412 0.86841214 2.179771 0.6546924 0.3829702 0.49930206 0.6286515 -0.8275592 -1.8431429 0.25451785 2.179238 -0.5096563 0.06319824 0.6148357 0.66963625 1.9718468 1.1227294 1.0493345 -2.2307978 0.48425812 1.4182338 -0.8265555 -0.5564843 1.933533 -0.52492404 0.6119839 -0.066029996 1.9895464 1.168742 -1.9032458 -0.21815217 3.1373775 -1.4901457 -2.944788 0.36200416 -2.8660436 -1.5238271 2.7566006 1.7522088 1.2628095 -2.0777385 -3.1572056 -0.7521353 2.3566222 2.7651796 -2.32857 0.272882 0.005750194 3.874843 -1.5134406 0.38871253 -0.53491426 -2.1572213 2.4951458 -2.7112617 3.0396175 -1.2856584 -1.2030693 -1.3672287 -0.27794677 1.6050689 -4.2406235 -2.9125395 -0.98995256 2.1155932 -0.13623068 -2.6685333 -2.2674086 -1.7966342 2.7209623 -1.0767956 -0.12513874 0.8653102 0.84315705 3.4969306 -2.9168017 0.60106957 -0.4786735 2.4192083 1.7891141 0.25096047 -0.20814823 -2.819962 -2.1426919 2.741313 -3.2561648 4.5020275 1.4906499 0.45178697 2.3575497 1.7091736 0.62722397 -4.9264083 3.0797873 4.212618 1.1352196 3.1226614 0.3726371 2.8378012 2.2176676 -0.10578356 -1.2219727 1.1284075 3.8385775 1.297016 -1.1730661 -1.3365738 4.06819 0.1543605 1.2654405 -1.7147948 1.3012145 -1.6119192 -1.2521144 0.39456835 -1.3262743 2.7377708 0.19730966 1.6893924 -1.9258798 -2.982404 0.1835115 -3.7616425 -1.3857569 -1.9439372 -3.8271 3.9024746 1.6034029 -0.8565036 -0.56912076 -2.2217171 0.07948691 1.489085 -0.6015907 -0.026614517 -0.42796427 -1.2326317 3.0297446 -0.17410432 0.49919963 1.3950893 0.77006143 -2.474166 0.8906381 1.8002121 -2.1240888 0.5619434 -0.29811978 -0.12983677 1.1618725 3.7400753 2.9972599 2.8894475 -1.1950737 -3.0807445 1.0081311 1.5110265 -0.38589096 -0.41606414 0.17596582 0.9542582 -0.49415046 1.861089 3.3765604 0.59626496 1.9243903 1.4601461 1.2463018 -0.7914745 3.7502975 0.8555967 -0.7395197 -0.2742604 0.20402971 3.7006323 0.5144635 -0.66277057 -4.1056967 -1.2475548 1.4510176 3.0267644 -1.7431049 -1.5143806 -1.2095348 -0.9857824 -2.5871637 -0.29969943 -0.9217856 -2.10164 0.86635137 -2.7694507 -0.34642836 0.6380228 0.047511637 1.1340114 1.6284529 0.7597186 0.64197683 0.81649387 -0.7961098 0.34746456 -2.8513622 -2.9299028 0.41753727 -1.7823855 -1.0569216 1.8183805 2.3227413 -1.2392479 -0.06933726 2.9155867 1.1644399 0.1982605 1.1289806 -0.9867021 2.7958608 2.8644996 -4.2142534 0.7144453 -1.4160168 -3.3266137 0.5251524 -1.443228 0.56624043 -3.5040488 -1.2166649 -0.6607977 -0.709443 3.8510096 1.4057937 -0.61684036 1.0659039 0.71264875 2.4054735 2.3343081 -2.0719228 -0.7071685 -2.3203363 -2.841907 -1.986067 -2.9765627 -2.165207 -2.0413866 -0.69183946 0.5342114 -3.4168718 -1.4823939 -1.4371645 2.0637455 0.17171158 2.5457902 -1.3617585 2.7217226 0.017972857 -0.67583776 -3.430476 0.022313327 -1.8744818 0.78585714 1.8082136	D-pipecolate is the D-enantiomer of pipecolate. It has a role as a human metabolite. It is a conjugate acid of a D-pipecolic acid. It is an enantiomer of a L-pipecolate.
6416112	-1.6652079 2.7079737 -1.4552008 -1.0521489 -0.45730537 -4.22373 -2.2791133 1.7015926 -4.087416 3.3737624 1.4416273 -3.219528 1.3515849 0.5492883 2.0284352 -1.4808726 1.4002914 -0.42187053 -4.8154774 2.7865398 -2.8598197 -1.1643952 -0.58744866 -5.258176 -0.015698731 -0.14775702 -0.03442076 3.081212 -1.9842861 -4.0540824 -3.0401855 -0.9230118 1.9018629 1.4972389 -0.39898753 2.9703941 0.5578491 1.7684577 0.89925337 3.0238833 -3.0654917 1.5592425 1.3066509 0.0020814538 -3.2616744 -1.230303 3.5206695 -1.7259605 -2.2777963 1.6277511 4.040633 0.76355255 1.9898459 1.9738768 0.56401324 -0.10805566 -2.009555 -2.3729074 -1.8803148 0.13663445 0.42728353 -1.7139506 0.17326596 1.8485314 -1.8997885 2.9306357 -0.7954234 -0.33851787 -0.7214341 2.101657 0.7996491 3.4788957 -2.9074707 0.49632055 -1.4026562 -1.6689963 -2.8335536 1.354952 1.2687435 3.569788 0.38209498 -2.9297578 0.4266895 1.6699843 -0.6178056 -1.8652034 0.8504537 -0.65892345 2.7358465 -0.18977273 -0.030717619 -2.3387065 -0.10621235 2.0013463 0.29791072 0.12763202 -0.022477822 -2.0325212 -3.8657775 -0.614063 -0.17334175 -0.99654853 -3.2560568 -2.7563806 2.3855193 -0.031131804 0.06841928 -1.446361 0.609055 1.6081861 -0.90012217 -1.5831002 -4.1765666 -1.6840184 1.8651218 -2.3415377 3.0973492 1.4016886 0.36579004 2.9166253 -0.05320105 -0.84308934 -2.6807387 -1.3638014 3.360249 -2.876603 2.5646014 4.38886 0.43503806 0.7464867 3.5838215 0.2950708 -3.908031 2.4627616 2.3818188 0.45644128 -1.6153723 -3.331609 2.8752031 1.1766801 -1.9540825 0.7975754 0.21046056 3.4479647 7.539268 -4.2995 -1.3057977 1.4088922 -3.5381749 2.1187963 4.783002 -3.8590643 -5.466143 0.6512164 -0.4695201 0.62281907 3.1071937 0.6661145 2.24864 -3.669205 -3.1496 0.038408305 -1.9592749 -1.1713396 2.2930825 -2.3425095 7.6869564 2.3464277 -1.6356223 -1.3606946 -0.8187682 0.002171345 4.202832 0.37369102 2.1039288 -1.8282698 4.7120333 1.3309772 -4.315986 -2.3169947 5.4815707 -0.8194282 -3.7603846 -0.7881031 2.9326868 1.4327594 -4.6881833 0.6061261 -0.85204273 0.17784849 5.4337344 0.14373672 1.2522168 -1.9902235 -3.7825804 0.50378966 2.6965072 1.0710157 0.5231029 -1.25817 -2.0552564 -5.178062 1.3420824 2.0430386 0.09943322 -0.75369847 1.3025136 -1.4629092 3.5761538 2.3834155 -0.36574996 4.1002164 2.0241847 0.09260673 4.303241 0.8757546 -3.5569177 0.5170087 1.6241477 -1.9138893 1.0248752 -2.6854618 -2.7555094 -0.25987303 -6.062833 1.8277969 2.6843853 -0.15606153 -1.3613135 -0.7443381 1.0551686 4.253748 -0.005393465 -0.53161687 -1.4210622 -0.07301839 -1.531471 -0.5385307 -0.924578 -0.7777236 0.72231746 -2.942849 -1.3719753 0.50182843 -0.73925155 -2.9808471 1.3224423 -1.1066228 -2.9962966 1.9670362 2.336382 3.8642604 0.9061088 0.09966841 -2.2048793 0.7738789 2.976557 -3.3126583 -0.11860437 -3.1748989 -0.83838874 -3.1951818 -3.5134706 -0.25013605 -3.873458 -1.0929055 -0.32465258 1.0916806 1.2638248 1.7156852 -1.1765747 -0.22398013 1.7718663 5.7291617 4.765414 -2.7961988 0.23821157 2.3493426 -1.0371574 -0.8922786 -4.423224 -3.3140566 -2.2142916 1.8832712 2.703214 -2.0828276 3.4592853 0.14113584 2.8832605 0.18336084 3.2082973 -0.84462 2.7016165 -1.6652938 1.3173703 -2.21526 1.757241 1.0377066 2.3066099 2.3961072	Phenylpyruvic acid oxime is a ketoxime obtained by condensation of the keto group of phenylpyruvic acid with hydroxylamine. It is a ketoxime and a monocarboxylic acid. It derives from a keto-phenylpyruvic acid.
86289882	0.5885507 7.0141177 3.3781462 -5.739592 -0.16143683 -16.75743 -0.8735826 3.7765946 5.68378 4.7241535 1.7723217 -9.212409 -6.9234614 5.2091017 1.6102719 -2.3222191 3.6461067 -2.2796898 -24.245148 7.8216643 -8.624187 -14.169475 -7.480674 -11.383426 -9.194053 6.51978 1.4177781 12.0190325 -2.057452 -6.908818 2.9813712 -4.613934 1.1930577 10.528356 18.755587 3.2320547 -7.3386087 15.668033 -1.8964483 4.16835 -10.468593 -2.8941588 -0.7290472 -1.0636691 -8.731744 -1.5887759 -1.6585613 6.3549786 0.100979716 19.244267 9.559118 -1.6635218 10.245648 2.2502198 13.25473 -3.7949023 -1.1236072 6.0392404 -2.0018513 -2.3860214 0.28437236 -12.022558 1.3458799 13.607949 -1.24406 -0.516901 2.5432734 3.3761528 2.3217084 -8.434594 -0.5755625 4.224641 -11.065641 7.9209857 -0.8296856 -4.6127286 -13.116632 13.307833 0.12938462 4.6415105 -12.575262 -5.9423213 -3.1208613 6.7342997 5.435495 -3.5819304 8.506419 2.883037 14.025515 -7.198284 0.11542227 3.098445 3.5673141 0.9461225 -1.1208698 -3.30062 6.2989388 2.110994 3.7012782 0.965839 9.784671 1.3374677 -12.1503 -1.757784 1.4807673 7.410417 -1.2155155 0.4434996 2.1039233 9.390861 -8.831825 6.052869 -0.9522853 -1.9383934 11.448688 -7.951035 -3.208149 6.3893986 11.166446 10.8624735 13.473403 4.284602 -12.64779 -2.8945186 5.2546597 -24.000061 16.425568 12.291333 -9.850463 8.6202545 7.6105638 -2.116981 -12.613513 13.501727 19.851444 1.540752 7.078739 1.0989876 18.528803 9.923239 -10.677681 0.9899009 1.3972871 5.6689796 21.613937 -14.074084 -9.89887 18.438295 -15.053595 2.7987766 8.812848 2.9905043 -12.3261385 4.4523735 -3.8892121 6.5981503 17.044376 13.848968 22.491709 -5.1615114 -20.04933 2.28868 -9.554948 -6.240024 5.911767 -1.0777005 23.683535 13.275934 -10.288641 4.118627 7.89855 14.255558 3.0654235 -0.13033935 -4.0363135 -1.0100559 17.2741 12.212424 -10.78346 -9.330753 -4.9692864 1.5688717 -10.794002 1.7600765 6.0552006 0.29299003 0.32512283 -5.4954305 5.1822243 6.111376 7.342525 13.335188 -0.08407259 2.2454798 0.33626825 5.656161 2.2336078 6.0100374 5.2690697 3.808192 -3.8215668 -0.007137276 7.446382 12.274494 5.4767637 -5.298346 -0.90724015 0.33010745 0.10923013 6.428455 0.24709588 -3.1219409 -4.4404225 -9.082106 -4.1255355 5.4335213 -4.974887 -0.684795 8.240739 -6.3476143 -3.8009777 1.9738852 -4.212344 9.486436 -14.431447 -5.1019497 -11.059768 2.705991 -1.0407219 7.497595 2.26239 2.769544 -1.983549 -1.3474456 -1.3422406 1.3744895 16.512993 0.4502214 -11.61282 -4.212132 -4.9806075 -3.1725888 0.2904904 -1.7287518 8.435907 4.3984613 1.7495366 -5.7461762 -4.809297 1.0033027 7.463615 1.5464804 -6.170983 4.8726263 6.0510507 4.8104053 4.556996 -14.866173 -8.24715 1.4484702 -5.5651383 -6.810308 1.3292606 -2.3876839 5.1714253 -2.3763757 5.61528 -2.6410303 11.128831 -2.6705883 -3.2809734 -2.9012127 1.5364996 1.4068472 11.932078 16.434776 -3.05024 -8.3264675 7.6953416 0.41024888 -4.0350046 -3.8436594 -0.30451876 -0.91975945 10.612605 -4.3425665 -4.6931987 -4.991849 12.912983 5.929308 7.2814164 -3.3066854 17.463703 -2.4324772 3.28567 -17.082592 2.5908391 -3.541103 7.403677 6.804565	Glas#26 is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#26 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#26.
90659880	6.9977803 10.962644 4.7811685 -11.895122 4.201326 -10.056541 -5.2866144 11.235151 -7.719779 6.227146 12.959873 -13.815246 3.0773633 -5.6751337 -3.542511 -8.390187 -1.7349455 10.33392 -17.002876 -0.15823808 -10.810516 -6.1861677 0.44061503 -21.185452 -6.5153112 11.488695 -0.545901 14.812802 -11.780785 -10.958247 1.33515 -8.917622 -3.5754654 10.660201 13.049026 9.494739 -8.087349 24.989832 -2.9888775 11.658955 -6.377911 -13.124629 -2.0238304 -7.864436 -18.310032 -0.90559036 -3.0261087 5.530177 -1.5762274 9.888097 15.625228 5.9742055 9.976512 10.282492 10.582097 -13.635251 2.9488733 -4.567483 -2.5716136 -5.6311526 -3.1653404 -19.445072 2.6572351 22.912766 10.405175 1.8538928 0.26568604 -3.7414227 9.417755 -1.7409334 -1.4310862 -1.9254789 -10.346355 11.400905 -4.0201006 1.2524893 -4.7231917 10.931269 2.2880654 3.7773862 -11.593061 -3.9613087 -0.4138131 10.808392 3.1679265 0.041892532 8.700197 8.122454 22.307644 -11.140032 4.205335 11.6913395 10.007168 -1.7833823 -0.5390777 -0.8175558 7.6151094 -1.9664235 12.559313 12.503462 10.847294 8.992819 -8.927004 -1.1529689 -18.24062 7.363754 4.969292 -0.8572153 5.2912855 18.511486 -8.337122 7.645205 -14.952523 -1.9917104 3.946032 1.6524253 -3.830953 4.9525476 11.675912 13.968117 21.393808 5.3792477 -14.909478 -1.8655089 8.306571 -27.054947 15.370288 20.11784 5.3910365 13.663845 20.535074 -11.114899 -9.120479 10.500663 14.445634 -2.9635205 9.489018 6.964331 24.27095 1.3802228 -11.307171 1.1169429 -2.1968033 7.8778715 21.568 -27.220215 -7.2164035 21.794909 -14.891392 3.9620728 7.1368456 2.0563073 -13.386773 3.5141451 -9.2122135 7.4932313 12.035238 21.317217 27.440483 -2.5070007 -19.301357 3.4688828 -13.058797 -13.16354 13.751692 -0.06197848 13.4723 16.820408 -12.51567 13.260135 10.459141 17.279276 -2.5553071 1.7536545 -5.6135554 -3.0344014 26.538067 10.090458 -18.855097 -22.825043 2.3435125 3.2810636 -8.915667 2.5444698 12.088276 7.831275 -2.919502 2.210238 9.089882 14.558385 3.8410416 24.575502 -3.7316298 -1.1413411 -1.9466286 0.6903598 3.2697048 11.528701 6.2388225 3.086776 -15.599555 -3.1218271 6.8887653 9.174793 4.0498 -10.803212 1.9446449 1.6244668 0.905465 5.146237 -8.884057 -3.526147 8.685292 -15.315761 -1.1943519 -0.07326011 -12.216115 -2.4766834 19.347443 -4.524142 -7.174405 9.645108 -10.749375 9.043823 -32.550995 3.0393808 -9.178224 0.9086837 -11.425831 11.394996 1.887146 5.9161096 -10.34219 -10.836644 2.402176 2.3844893 23.004072 -0.40465084 -7.90668 1.6973562 -0.035691455 -3.9569473 7.069731 -6.001776 7.0834746 4.362889 5.517165 -4.213233 -5.523132 12.609933 10.088876 -1.9464575 -1.7205304 0.055457905 3.0399787 -3.6336334 9.301039 -14.775782 -11.228572 -7.266809 4.2311387 -9.385713 -0.2749252 -9.311132 13.177741 -1.9176667 -0.6120646 -10.932753 13.497336 -6.7100444 -8.557099 -5.845221 5.855847 2.4760325 4.677834 20.972464 -7.393524 -12.067318 13.583814 -5.700401 -6.3399487 -4.2926493 -8.0977 -3.8189793 16.01373 6.6634564 4.9033265 -5.4304714 10.2422905 7.65779 16.816391 5.0622516 11.884072 -2.0751543 8.715493 -13.578724 6.7223387 0.055697188 7.064913 11.472325	1,2-dipalmitoyl-sn-glycero-3-phosphoethanol(1-) is a phosphatidylethanol(1-) obtained by deprotonation of the phosphate OH group of 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol; major species at pH 7.3. It is a conjugate base of a 1,2-dipalmitoyl-sn-glycero-3-phosphoethanol.
160932	0.25209063 0.8593493 -0.81231546 0.45865178 -3.783598 1.4073768 2.5726385 1.041904 -0.19358133 0.42869338 1.5044334 -0.060311288 1.4335853 -1.1700025 0.689063 -1.9236486 -0.7898582 -1.3850319 -1.512789 1.2613596 -2.448537 -0.7136704 -1.2256826 -0.54481053 -2.4448535 -0.13155833 -0.9172394 0.319577 0.1557762 -2.8749292 -2.3049464 -0.62352884 1.0986516 1.2806686 1.0847425 -0.27858388 0.3884593 -0.7258907 2.4923487 0.5678834 -1.3604846 -0.655857 1.0143853 -0.6231439 -0.6920595 0.856307 2.1809297 -1.5012435 -2.0746603 -1.5540063 2.170622 -0.34560984 0.5573847 1.051759 1.4110944 1.3161765 -0.58657 -1.8920956 -0.13737333 0.5847645 0.005682202 0.73679936 -0.6424476 0.1961934 -1.6677866 1.8411244 1.4528341 0.013563482 0.43850487 -0.91233826 -0.42928702 1.1880618 -0.74091995 -0.77127486 -0.89814585 -0.042032808 -1.4454035 0.7390971 0.12088453 0.91034126 -1.125087 -1.1710899 0.17318778 0.8523093 -0.017941108 -0.7885641 -0.05843808 -0.5952601 1.292112 -0.4641009 -0.17446806 -0.88994575 -0.10159716 -0.38441813 -0.6549503 0.33887887 2.5111113 -1.576179 -0.9753757 -0.038339946 0.98697567 -0.5855884 -0.40634716 -0.3310086 0.119018584 -0.6226421 0.69945914 -0.49633607 -0.6259266 0.933287 -0.40490836 0.56224364 0.13410419 0.46759143 -0.75876963 2.1532536 -0.098792076 -1.4261428 1.0544275 0.24782562 -1.1202983 -0.82747626 -1.7947555 0.11361756 -1.2839272 -0.93641853 0.2985453 1.578278 0.7110741 -0.2765365 1.5878456 -1.5156304 -1.9048259 -0.007745134 0.49262694 0.061451755 1.7137053 -1.41292 1.0953714 -0.022076309 1.0213362 2.1791573 -0.094873995 1.2676543 2.3745897 -0.44870234 -1.8648579 2.0844333 1.2731164 -0.5271533 1.1784725 -0.35587007 -0.55057395 -0.24363588 -0.49059236 0.958311 0.6931054 0.093794316 -1.1790115 -0.6206389 0.19850522 0.491214 -0.75044805 1.7839795 -0.15299831 -3.9302135 2.3937316 1.3792342 -1.8833748 1.5531669 -0.15289432 -0.6573576 0.2457743 0.6587551 1.28521 -0.56263936 0.46774298 0.17381537 1.6218783 -0.45861995 0.045355 0.3900899 -0.87408584 -0.18955827 -1.2200584 1.2175454 -2.1088016 1.5434861 0.35963896 0.5686142 1.5216165 2.186616 0.7588114 -0.22320908 0.5128452 -0.018220223 1.473994 0.19265331 0.9254232 -0.09491118 -0.22703405 -0.86475533 1.9815971 1.7427987 0.4521791 -0.013354659 -0.43686777 -0.9962237 -0.22008848 1.0891414 -0.2665741 1.022244 1.0534726 0.08927713 2.6044018 -0.7990914 -1.0814241 1.5097256 0.64901704 3.0372217 2.3853993 -2.212671 0.12854126 0.62839025 -2.4149013 -0.423019 0.09458933 -1.4913399 -0.25061837 0.09768888 1.1334265 2.33062 1.015455 0.9189112 0.5469286 -0.31789416 -0.962287 1.357584 1.1417699 0.43559617 0.7851396 -3.2110586 -1.859646 0.9000648 -1.0957285 -0.6104381 1.6404277 0.4214843 -2.3640451 -1.079036 0.35265493 -0.7919971 2.7509487 1.2119883 0.043582655 1.1762855 -0.32716024 -0.58184844 0.06548418 -1.1943207 -0.13235313 0.9496218 -1.3869629 0.6234945 -0.035338838 -1.2404927 -0.48812377 -0.89492095 2.160109 -0.12852626 -1.2606673 1.0484583 0.73149025 1.0054529 1.1968282 -1.7507699 1.6266067 0.81270736 0.11800298 -1.1538378 0.38310283 -1.3086219 -1.5531087 1.1157123 2.672739 -1.8077548 -1.3782204 0.95879257 -0.032652847 1.3804669 1.7435925 -0.7393526 0.65301096 -0.9017059 1.9810557 0.52745545 0.5641495 0.6193018 -0.56537753 -1.1049072	Manganate is a divalent inorganic anion obtained by removal of both protons from manganic acid. It is a manganese oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen manganate.
294641	0.62641704 3.8316643 -2.4180574 -1.4362708 -1.0093576 -2.6483803 -3.0172675 0.5597554 -0.71194667 0.22461587 1.8929425 -2.5314314 -0.6971073 1.8048203 -0.7545831 -0.789986 0.940063 -0.37004036 -5.8497643 3.2833035 -3.1444218 -3.0398777 -2.0508127 -2.1146393 -2.6372406 1.1483419 -0.39316416 2.0615494 -0.059144616 -2.1035237 0.32471013 -0.6445657 3.0067995 4.152398 2.7697 1.3269913 0.48316085 1.3423997 0.23665412 0.087694615 -2.6359656 0.27077597 0.658592 -1.1741179 -2.2262287 -0.98346424 1.2091194 -1.5431551 -1.5851997 1.6755543 1.9404522 0.12882328 1.508281 1.2405996 1.6598458 2.9442918 -0.20709193 0.22042802 -1.4803154 -1.4330715 0.27604917 -1.6780735 1.208732 3.6965528 -2.258451 0.76055264 1.9229887 2.4786084 -0.80906445 0.8157661 0.82663083 3.0941708 -1.9145402 -1.6672199 -0.5108489 -0.6938298 -1.0879107 2.7791653 2.214509 3.363986 -1.8833753 -1.9673147 0.6284903 2.245335 1.3562 -2.6533325 -0.77031446 0.61828935 3.7492642 -1.0968411 -0.93618417 -1.9515193 -0.8288198 1.1924385 -1.2353387 1.864533 -0.63288426 -0.25211942 -2.0758686 0.00083960965 2.669774 -1.6924114 -2.5252671 -1.6776228 2.0047636 0.20179987 -0.73156035 0.9933546 -1.5049182 0.97176385 -0.6061388 -1.5217518 -0.6075002 -0.7156561 1.7726378 -1.8149621 0.5781823 1.3145082 1.8069257 2.4896739 0.5772768 -0.80053604 -3.349471 -0.96392274 1.2124002 -1.9346193 4.160135 2.3062897 -1.6764886 0.34668505 2.4096231 0.03399895 -3.6153574 2.682243 5.3331995 0.7566839 0.6716694 0.39855057 4.1800528 1.274324 0.38908 -0.20410338 0.5167555 2.2286098 2.9030883 -3.6266356 -3.1094599 3.4102933 -2.2474766 0.2903829 1.276375 -1.0535438 -2.7686098 0.96290916 0.20428556 0.13971075 4.392003 1.3064119 -0.14867066 -1.9862133 -2.0652473 -0.3433056 -2.1532955 -1.1653122 -0.5477006 -3.3857577 6.494123 1.8837105 -1.0406687 -0.6120406 -1.7544873 0.49361712 2.7224107 -0.82468337 0.43714485 -1.0701373 2.9223678 1.0591301 -1.3772224 -0.57616013 1.1942301 -0.9377011 -3.2331161 -0.7836198 3.0031018 1.3778539 -1.8027242 0.14840564 1.8597746 0.58793664 3.9788008 2.0239108 1.1227487 -1.6403384 -0.91573536 0.6537787 1.7604706 -0.6070819 0.99407834 -0.59470034 0.07431528 -1.515388 1.4448107 2.2721422 0.5536173 0.5597602 0.11734335 -1.037758 1.7556196 0.9060907 0.41671997 1.8003169 1.1880598 0.27172896 2.8350115 1.6987921 -1.0816493 -0.14056063 0.12671767 0.7481535 1.2345958 -3.3949425 -2.1857176 1.2050679 -3.2918544 -0.82948256 -1.0073835 -1.9030602 -0.48455364 0.81514454 0.5190079 2.370401 0.84841526 -0.19851196 0.7588891 0.70297897 1.7335179 1.29901 -0.6204708 -0.368416 -0.029023811 -2.7225318 -1.9914445 1.5108857 -0.3955068 -1.7513549 1.2306974 0.027004033 -2.087513 -1.8939276 2.3713233 1.7285167 0.68287444 1.4064933 -0.9528252 0.75662524 2.789879 -2.13909 0.39734024 -0.77778155 -1.2792109 -0.77945745 -1.0791442 0.98307234 -1.7800859 -1.275825 1.3633082 0.028023466 1.857348 0.21840622 -0.6582985 -0.34582376 0.66682816 2.4175146 4.150487 -1.9080559 0.3364516 0.14719151 -1.8308549 -1.2807176 -3.707111 -1.7616166 0.32360542 2.0959399 2.3833845 -2.0663862 -1.643496 -0.10765557 2.1868765 -0.29349756 2.5008385 -1.6520478 2.9858341 -2.5271993 0.028441072 -3.0834742 1.1698428 0.5358946 0.5797839 1.1865429	Acivicin is an L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl group. A glutamine analogue antimetabolite, it interferes with glutamate metabolism and several glutamate-dependent synthetic enzymes. It is obtained as a fermentation product of Streptomyces sviceus bacteria. It has a role as an antimetabolite, a metabolite, an antineoplastic agent, an EC 2.3.2.2 (gamma-glutamyltransferase) inhibitor, an antimicrobial agent, an antileishmanial agent and a glutamine antagonist. It is a member of isoxazoles, an organochlorine compound and a non-proteinogenic L-alpha-amino acid.
71581190	9.40089 27.622145 5.981695 -12.155273 5.6633697 -29.768587 -8.611426 16.33602 -5.403495 20.789679 28.441639 -20.58677 4.0488625 9.262758 7.6613874 -11.294065 12.668202 7.0044413 -44.47567 16.436287 -19.458838 -19.119335 -17.56604 -26.472616 -21.219507 14.034293 6.3226714 29.75276 -12.123146 -19.70348 0.12934723 -6.716371 -0.43010318 19.54261 32.874405 16.017138 2.9306362 30.421656 -0.0053726733 10.141941 -10.213895 -10.3095875 -7.4226346 -9.223563 -28.466888 2.8891 6.552971 2.2496884 -5.856713 15.227345 29.520763 6.3383718 20.174143 17.726482 21.444046 -11.975763 0.41006038 0.22232527 -6.9474015 -17.345901 4.3342104 -22.911587 9.6781225 29.876024 -1.0488169 0.010900982 7.2414055 2.0754237 10.812571 -7.0434017 5.3787293 4.6496696 -24.447702 11.903823 -1.2466538 6.693894 -21.18177 18.499187 10.417859 8.979564 -12.821461 -8.702818 2.2209055 21.401384 5.1384807 -3.1541922 10.396315 5.7800307 27.865084 -20.515203 -1.6062365 2.7271197 17.669758 0.79885256 -8.7798605 -2.429985 13.676602 -2.0507452 8.177504 8.749665 15.178459 10.600002 -17.945528 -2.891333 -10.84299 4.200089 1.1527575 0.9044889 13.406598 30.73355 -22.632904 -1.4807129 -24.848387 -7.888032 12.744272 -0.10953039 -11.298619 10.934484 19.980028 23.958534 33.09403 -0.58085644 -21.819052 0.08648887 22.002594 -42.899937 38.84559 29.914291 -9.282312 32.73948 24.451775 -9.051312 -22.584486 22.755104 36.125263 -4.6621904 12.687669 0.6145081 39.67031 20.998043 -4.977156 -5.0711207 8.1130705 21.759726 36.862854 -39.66783 -11.672634 37.524105 -32.576595 2.7071967 15.903002 -1.8793486 -33.790447 6.501888 -11.88038 8.691704 19.954588 30.291143 40.253113 -15.833656 -25.880703 7.6711297 -24.139816 -15.508494 19.719458 -8.869272 31.797981 24.053135 -19.265736 4.547299 6.9216084 19.475542 12.12888 -2.2596576 1.4668043 -3.5880728 38.083397 12.241715 -11.275913 -10.308083 2.3671913 0.65438926 -11.745525 -2.24555 24.456512 4.7585435 -6.8534913 -6.3231173 7.6989617 6.769221 17.67026 23.375397 4.3922176 -6.8267307 -2.2948575 14.043281 9.48672 2.1411397 4.543952 1.0820112 -9.747505 -8.648537 15.17589 15.01181 7.4035683 -4.293177 3.2954736 -9.059456 14.269366 9.807294 -0.3665397 7.3040166 10.009209 -8.173637 5.605249 8.158934 -5.286433 -0.16396224 19.511803 -6.7118435 -8.291292 3.81682 -15.5497055 12.272396 -35.50537 -3.3720915 -15.47016 -0.34051198 -4.7684727 4.7495384 5.628028 14.104367 -9.318594 -11.857108 1.9770917 2.6588259 29.709461 -6.807706 -13.300195 -11.236204 3.152643 -1.9061885 0.4585229 -7.669898 11.205092 3.5011504 -0.7137074 -8.833026 -8.577373 13.425299 24.548239 9.914961 3.239997 2.6187513 2.230645 1.7124387 15.330187 -23.772644 -16.262045 -10.191375 1.7262311 -15.738019 -8.811707 -7.576664 9.446937 -2.2468963 15.991655 -2.9657109 18.434946 -9.825127 -7.1759877 3.299367 12.855322 0.9091922 18.305847 21.256245 -5.6709905 -11.656879 9.430336 -3.7572474 -6.6506486 0.9854651 -11.763522 2.5150082 20.04142 -0.23800266 2.4494338 -11.874543 16.888405 3.111179 19.413319 -2.559479 19.799795 -6.3271174 8.117674 -18.644445 2.5329227 9.0957775 7.7171125 9.8819065	(13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4-).
4068	-2.5594494 3.5646644 -4.0609617 -2.864701 -3.5394146 -6.829677 -4.976316 6.753767 -0.7023912 1.4221747 5.6442857 -9.048481 -0.6581769 11.099936 6.2087846 -3.4123797 5.191814 -0.17888486 -13.792336 4.1428957 -8.739462 -4.358261 -0.50609434 -7.525475 0.42328346 -0.06827679 -4.0502334 8.850518 -1.4425113 -5.81455 -3.5980377 -2.945804 6.7316437 4.339664 1.6208403 4.8772383 0.5134458 2.8086834 3.3501985 -0.18100686 -2.3511703 -1.9150944 -2.606117 -9.826795 1.7842264 -0.77926654 11.329493 -6.0130234 -0.63002086 4.2116756 9.529788 -2.0987952 5.1870694 10.282625 -0.42147553 0.7505062 -7.1175547 -7.979503 -5.650701 -0.6595452 -2.159238 0.17265204 -3.262808 -1.7194479 -1.5379907 3.8945332 2.6490533 2.3353646 -2.7151048 6.601791 4.087366 -0.08827473 -2.62967 -1.7529603 -4.432938 -3.5669262 -5.771156 9.198666 13.606016 9.596844 0.43790212 -7.362811 0.2612183 1.2090396 -0.052211713 -2.6616395 0.42076582 -1.4117464 9.677984 -2.7958603 -0.73964655 -8.22504 -2.4185178 -3.1140292 -0.21589714 3.2538612 2.4057586 -2.397874 -4.926162 0.9990642 -0.30125573 -7.52666 -8.776091 -4.120866 5.091892 -0.009159908 2.0743897 -3.1745853 2.7730393 0.46521226 -4.424885 -1.8167224 -3.4063883 -0.29194525 9.596965 -2.2107491 1.561887 -3.1276698 7.638625 8.387223 5.7050214 -3.3428917 -8.5589 -3.6427734 8.879852 -7.4234858 6.245075 7.2732325 -2.893259 2.7555246 6.269356 -1.8266679 -12.800599 2.3937795 12.793006 8.004905 -0.23097265 -8.877946 4.3884587 9.283718 -4.340702 -2.5570464 -2.993427 7.646846 12.518101 -5.539082 -2.6279616 3.8949645 -7.0098596 -0.68840086 10.167751 -6.166878 -19.078014 1.323767 -2.4109683 -0.03127955 8.295086 -0.35989058 -4.473525 -6.566627 -0.17676662 -0.26588354 -5.1974735 -1.8075975 9.435476 -8.127631 11.248864 4.8219833 -4.603246 -3.5050542 -0.32590014 0.45809227 9.534078 -5.130168 5.683588 -4.020891 5.0727453 0.082173675 -2.2476804 3.0361369 7.875293 -1.6622493 -6.6648197 -4.9243884 2.370286 -2.1821544 -10.908997 7.704743 0.68345743 0.585837 7.742311 -0.9686703 -0.09184146 1.4505712 -11.024185 -3.44031 5.0441356 -3.3016725 -2.5460985 -2.1143405 0.8019335 -11.952833 4.4785566 4.5512266 -0.48663417 0.15758277 -0.38804078 -4.8804083 5.696409 3.6249008 -6.0948563 11.942472 2.2949252 3.1556125 9.658775 0.16764174 -2.3222477 5.958717 -0.12676568 -0.81225747 4.8225937 -13.253253 -6.4395957 -2.1693988 -8.948475 -0.904981 10.851124 -8.654238 5.350591 -8.628787 6.154317 12.257057 5.8952913 -0.36560112 -2.7616174 -2.45205 -2.484629 1.0223467 3.3393724 0.004763007 3.4875317 -13.480675 -9.110608 2.4550242 1.1761128 -4.7949076 8.401453 2.4164894 -7.0354 1.3744366 3.8761976 7.2857895 10.582164 0.8775883 -5.5365367 0.3931942 5.178104 -8.680768 4.7840004 -10.889245 1.0354972 -3.7473316 -5.4640026 4.392223 -10.755444 -0.46190715 -3.2014282 1.0536411 2.9800754 5.2055044 6.0827656 -3.1443536 3.3569465 18.128386 15.827662 -5.8614297 7.246813 6.7224584 -1.4403358 -3.890973 -11.816971 -11.849298 -10.766349 7.199148 7.377033 -7.562101 2.7006433 -1.9747441 6.5206547 0.93608767 3.023406 0.84613854 9.826525 -7.6430016 5.791501 -5.496319 3.3571832 1.7862402 3.801106 4.3442726	2,7-dibromo-4-hydroxymercurifluorescein(2-) is a benzoate anion resulting from deprotonation from the phenol and the carboxy groups of 2,7-dibromo-4-hydroxymercurifluorescein. It is a member of benzoates and a phenolate anion. It is a conjugate base of a 2,7-dibromo-4-hydroxymercurifluorescein.
123762	-2.7572837 2.8807185 0.56879514 -7.874548 -2.9713197 -12.801383 3.920918 7.693437 -7.214202 9.626396 2.8554578 -8.176793 2.6049557 -8.440907 -0.11596754 -5.67074 4.333736 -1.0787623 -12.822637 5.1451254 -10.541556 -11.978555 -3.9241097 -17.06002 -4.362974 8.535121 6.520471 9.760006 -5.4343424 -12.426551 -3.249595 -3.6923072 0.63775975 13.167749 5.532762 8.795884 -3.8054564 14.583843 1.9260782 15.275127 -4.402755 -4.650689 -2.2349074 -2.8343499 -12.554122 3.7512374 -0.16450468 2.4162383 -6.1829357 10.050029 8.125807 2.8254967 5.639603 8.733169 11.640957 1.6818595 4.0781255 2.0031567 0.40087906 -5.815829 -0.647923 -8.3397045 9.749302 11.06221 -6.0605693 5.820283 6.266469 1.1110742 3.000682 0.52934825 3.793743 6.7599473 -14.39809 4.5655575 -6.238655 -3.228157 -4.865748 -0.37701774 5.7307825 3.8519728 -11.12388 -5.5629144 -3.6625428 7.593309 9.211738 -4.8002276 2.279427 10.764229 9.113905 1.7587981 1.1080806 5.295814 0.22353558 8.026252 -4.1597123 1.717167 2.9613812 -3.7136133 0.4992839 3.6177049 6.081651 2.827528 -7.336417 -5.3750305 -3.5680509 -1.296298 -5.7144384 4.011901 1.0429716 13.473691 -9.484417 -1.329573 -13.4593315 -2.0325134 -1.1923916 -2.884986 0.8131807 9.823296 1.3534372 11.928713 6.6837754 1.9813683 -6.140286 -4.7444167 3.3725572 -13.141425 15.331289 14.516898 -2.0735993 10.580935 16.421848 -2.4372408 -13.518406 12.7133465 12.0407915 -0.8920071 -0.356762 0.5660964 24.854925 -0.92387295 -9.997624 -1.384895 2.3759441 10.646097 13.708212 -20.175125 -3.961856 9.013426 -9.527626 2.5297606 2.2420964 -6.1749187 -9.854838 6.3773775 -2.8868585 -0.3619769 13.938804 6.7466164 16.389362 -3.0526278 -16.399065 2.5064628 -9.076971 -9.494948 1.7033399 -6.2808847 17.26071 13.600924 -10.233487 4.0662274 2.385563 9.322081 3.823471 6.4134603 -0.3873433 -7.9675264 21.990173 16.590225 -18.813763 -14.323927 9.463922 -4.55132 -12.42114 6.8937783 8.516337 4.7874403 -8.368556 6.609148 4.1078167 6.756809 12.920798 13.209815 4.3950524 -3.190328 -0.8758858 3.7862499 8.802544 6.5664296 2.857337 -0.46882138 -10.73387 -6.1366663 5.2609763 9.061081 -3.54782 -8.781885 8.212282 5.2820053 2.3569179 6.5491424 2.2119462 4.810572 6.5526934 -5.480268 10.115853 3.0391603 -15.481579 -1.0675485 11.318819 0.031709857 -1.8279647 6.773292 -9.176528 9.263899 -19.152666 -1.636365 -3.6355157 9.92107 -6.162727 4.96851 3.897068 4.725913 -13.370111 -4.479105 2.9775488 7.073756 6.9751906 -1.9982829 -6.0138054 0.3978778 2.8655708 4.6947203 -1.3851643 -2.7503154 1.9228523 -5.532503 1.7673497 -2.8384979 -9.701424 3.9425526 13.636431 3.2554603 -1.1921667 9.49558 -5.57032 -3.3608506 10.445976 -7.3489137 -0.28650644 -0.94817376 3.1620927 -9.649208 0.4391582 -3.063546 3.7844129 2.508686 8.718302 -0.27614924 11.537684 -5.555382 -5.965496 1.4818541 7.8292427 7.9849267 10.631776 2.1667478 -9.850928 -3.5397282 -1.6348139 -4.5961227 -13.005661 0.73325086 -1.8938211 -3.3233912 9.946272 -2.4983106 4.2781568 -0.41518584 8.201979 3.3098567 17.344746 -5.60266 9.034033 -4.917427 -3.3202646 -14.186313 5.8403225 4.6255655 16.384542 4.581793	Aerobactin is a L-lysine derivative. It has a role as a siderophore and an Escherichia coli metabolite. It is a conjugate acid of an aerobactinate(3-).
135527507	-0.510545 1.9086264 -0.74370915 -1.0287426 -1.0830321 -3.1286616 -0.26687473 1.7992057 0.23660497 -0.01805817 1.3781691 -1.6557566 0.9634847 2.140724 0.92752606 -1.3180083 0.44830954 0.13081841 -3.3455446 2.2651367 -2.6131063 -2.372178 -0.50052524 -3.1535463 -0.29816332 -0.77544254 0.34232 2.1255424 -0.8018106 -2.0426095 -1.499506 -1.8873789 1.8690013 2.378122 1.3167322 2.464099 0.695781 0.8869684 0.83299035 1.5741799 -0.73486376 1.002093 0.8019329 -1.7329084 -0.4607999 0.17239642 2.5942986 -0.90056825 -0.91458154 0.740994 3.554358 -0.4324972 0.9489676 2.3030708 0.27996916 -0.65588194 -0.9516442 -2.5036557 -1.9395555 0.702926 -0.658556 -0.009241313 -0.696485 0.57970613 -1.4868215 1.6645525 -0.015336797 1.3673176 -0.36879268 0.5180304 1.2044464 1.03424 -1.4189937 -1.4358566 -2.204337 -1.2600691 -2.488195 1.409785 1.7511578 2.6705132 -0.059795424 -3.1297603 0.4422406 0.13528706 -0.40246361 -0.9268892 -0.46204656 0.8184068 1.0968145 -0.6198704 -1.2535946 -1.2024181 -0.39758605 1.3066632 -0.12753445 1.1444254 0.5824379 -0.9512254 -2.7615898 -0.29109883 0.17805459 -2.1577315 -2.718034 -1.3777127 1.3775326 -0.65332735 0.14463983 -1.6394 -0.40113115 0.5596197 -0.6013814 -1.3072062 -1.5741788 -0.7624803 2.91733 -0.8705221 2.0869625 -0.7615657 1.0174603 2.1731765 1.0850025 -0.9119676 -3.1457973 -1.7731838 2.0912225 -1.610669 2.6960113 1.9202703 0.30837873 0.9040214 2.124075 0.3220905 -4.0995355 1.1169846 3.3234346 1.6694999 0.2615896 -1.7845719 3.010997 2.3703082 -0.023509584 -1.159901 -0.18160342 2.4421797 4.0509124 -1.5577441 -0.41403744 1.6611081 -0.94501317 0.5434727 1.9627905 -0.2679678 -5.360437 -0.6063086 -0.2096023 -0.2537591 2.932234 -0.108793214 -0.24394271 -2.4651294 -1.51293 0.48063153 -1.5119942 -0.72567105 1.709802 -3.7483058 4.6524477 1.6144238 -2.2955966 -0.3956538 -0.54360974 -0.600006 2.4066234 -0.466756 1.4689121 -0.68945277 1.5957187 1.2321885 0.24208638 0.40855327 2.802087 -0.92708373 -2.2715986 -0.11646391 0.9258549 -2.206379 -3.1600995 1.5359391 -0.0352152 0.31288874 4.1168184 0.97430503 0.10314879 -0.44837806 -3.0188138 0.13902375 2.3759735 -0.64197785 -0.6703227 -1.3002915 -0.88264745 -3.142449 1.5185235 2.4706733 0.02454831 0.5811749 1.4099932 -0.5628072 2.6873326 2.0484443 -0.374675 1.9774946 0.36867762 0.66961396 3.4983509 0.160574 -1.7133863 0.35881457 0.21695393 -0.11904654 1.1847138 -2.8272915 -2.6347888 -0.451646 -3.677451 -0.65373945 1.9734434 -1.0768359 -0.17063314 -1.873595 0.72415113 3.2120068 -0.322616 -0.5110842 -0.5535793 -0.45055944 0.057512283 -0.25931782 0.670154 -0.01141803 1.7138941 -2.7230587 -1.8610007 -0.036658198 0.30908895 -1.9868784 1.8462926 0.9738293 -1.100492 0.7485776 2.2601974 1.499225 0.84774685 0.7787486 -1.2128597 0.6709824 1.2427447 -2.4078102 0.7935389 -2.0205567 -0.012676448 -1.5023278 -2.4201798 0.7346129 -3.202242 0.09888759 -0.8816867 0.52077883 1.5219195 0.5370833 0.909508 0.592153 1.2922664 4.1326213 2.465195 -1.611349 2.4056895 1.4167463 -0.32040614 -0.9581474 -2.3873298 -2.071154 -1.5563364 1.4258015 1.9281826 -1.7250695 0.79563224 -0.12972268 1.4493462 -0.45634145 2.0337203 0.1132636 2.6946394 -1.4413103 0.44572294 -1.6538218 0.06422188 -0.45252448 1.5745343 1.2817553	5-hydroxypyrrole-2-carboxylate is a pyrrolecarboxylate that is the conjugate base of 5-hydroxypyrrole-2-carboxylic acid. It is a conjugate base of a 5-hydroxypyrrole-2-carboxylic acid.
24779080	8.368819 16.337328 5.1043925 -12.7302265 2.8861444 -12.504696 -10.401368 6.4193206 -15.734758 13.056399 24.881378 -13.877901 8.282775 3.6393747 2.1147614 -9.556796 5.063391 13.690412 -26.81136 3.7710092 -5.4016767 -6.484992 0.5464213 -19.744104 -12.928124 13.291035 0.9038381 24.998434 -11.93205 -15.320454 0.22443178 -12.698527 -7.9824476 9.878805 25.772802 15.335134 -3.885029 27.054438 -1.3285651 12.0899 -1.1069779 -18.077513 -6.1132836 -7.532899 -22.00122 5.151884 1.4642566 3.6977746 -4.4878964 8.008689 20.693346 8.162219 16.89795 9.687043 11.399229 -15.560423 -1.3969908 -0.5354479 -2.7206447 -10.545348 -0.04798771 -21.887259 1.3909208 26.585234 8.058495 4.011159 4.03271 -3.3306513 13.138121 -15.5740595 4.554374 -1.4617602 -11.691425 8.845831 -2.1685255 7.239457 -10.773668 16.770481 7.9536285 7.6681037 -10.204863 0.5403515 2.599057 18.561846 3.6237516 -0.7119628 4.6539407 4.637957 26.48204 -16.246864 2.6813877 8.693291 18.233618 -6.019011 -6.184673 -0.45107672 5.9951015 0.5342464 9.9405985 11.820277 11.728775 6.459201 -10.087419 -1.7503765 -22.15191 9.968268 1.5203409 -3.4598093 10.999216 21.390354 -12.850153 3.6472774 -24.852999 -7.543482 3.5819855 9.244899 -13.11301 12.33599 14.04903 18.049799 30.648588 1.4800823 -3.2652085 1.5212952 16.922981 -45.195812 23.841688 31.516853 -4.4113665 24.048697 22.985527 -16.988092 -11.138475 8.659192 18.713432 -4.831601 10.095083 3.1320558 28.672447 8.016224 -10.163621 1.5807282 3.5275753 9.278009 24.401058 -33.776043 -5.9150157 25.779583 -19.96339 -0.65773344 3.7019053 -1.5111278 -23.82455 4.239141 -8.515394 7.9497695 4.935368 23.153841 34.80859 -6.5181303 -23.228619 12.563456 -9.811915 -13.977624 21.403023 0.19790511 8.653947 23.703362 -10.91546 15.449204 9.596376 20.698555 -0.9728807 7.0502234 -2.4362273 1.426336 32.70732 8.284822 -17.80076 -18.004492 1.7180692 6.60801 -10.858451 -3.8306696 16.101337 6.9008026 -9.026369 0.77400887 8.939712 15.417531 7.11237 29.091331 0.19669047 -4.2279177 3.3680153 6.571295 9.659488 11.921115 9.890759 6.0856185 -9.17745 0.53537065 6.5472603 3.0461383 9.8063135 -9.730335 1.8155882 -6.563531 5.8218527 0.387892 -10.91523 1.4780333 12.063894 -19.533087 1.670296 -3.2725368 -2.4220068 -7.402606 20.247837 -7.6444526 -8.496513 18.49123 -13.976469 7.9344225 -36.976463 5.571446 -16.38319 -2.581327 -9.302242 11.730541 11.163407 7.367807 -6.1450453 -14.542824 7.3889933 1.8193295 26.024883 -5.3226805 -16.720678 -8.1831875 -3.7156725 -2.1591456 6.656236 -7.9592814 4.0153522 8.462196 -1.6063471 -0.20424959 -6.6239953 23.103094 14.654126 4.311303 -0.28758782 1.980621 7.5789995 -8.2505045 17.215258 -11.319668 -16.879707 -11.92744 10.232732 -11.472138 -5.4395304 -11.669635 13.817133 1.6482531 8.603964 -10.429366 17.67907 -7.260254 -12.1485 -4.3479853 4.7218184 4.2027044 2.4217098 29.107582 -4.114522 -5.293667 17.064678 -9.965231 -9.983691 5.2771764 -10.449722 1.6596645 17.46496 13.973829 6.1241994 -10.855367 13.238543 12.612796 15.369054 6.3507414 13.042034 -4.630328 13.132699 -8.83105 2.9931207 5.4075994 4.855587 8.46276	1-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.
45266919	2.4471598 8.3595495 -2.0527031 -3.093318 -1.3975444 -5.3879766 -11.144136 2.3126328 -4.38145 4.744619 5.205843 -4.2405396 -0.58349776 9.634787 2.1384726 1.6340613 6.1427546 1.3707148 -8.5295315 6.331183 -6.6526546 -0.012911141 -4.641949 -6.344905 -4.701167 -1.066168 -0.51688516 9.823892 -1.9262557 -2.4107766 0.7714302 -0.28061044 0.8569423 4.1857104 5.2626863 0.99863386 2.987209 3.5458052 -2.2748356 -1.7443421 -4.0690713 1.2382177 4.8318334 0.38490832 -1.1666399 -3.5497262 5.4493213 -3.6071749 -0.7886943 2.1468818 6.367716 -2.1950157 4.013422 0.39552432 -1.7363598 0.18311901 -1.7062291 0.26028037 -4.773145 -0.77360564 1.0704174 -1.7177938 -1.5296863 7.763111 -1.1056195 -0.51216376 -1.8191689 -0.19777161 0.98866004 -0.5606508 -1.8584058 4.6031833 -1.7238712 0.15320596 -0.25562626 0.017234597 -4.1871552 9.111022 5.9859877 6.4752803 -1.5092244 -2.5496125 3.5523667 4.2826734 -0.97082496 -4.974185 3.5512743 -3.7643404 9.843224 -4.496811 -1.471018 -4.93205 -1.1992338 1.0638154 -1.944927 3.3709636 -4.484101 -0.75013554 -4.94552 -0.9429537 -0.35145763 -4.6290317 -6.225711 -3.3700829 5.268981 1.9374051 -1.7142391 -3.6451185 -1.8311039 3.9522405 -1.5716943 -4.944659 -2.055994 -1.6464219 8.30398 -7.0795784 -0.48000407 3.3785784 5.925 4.0791106 0.91808975 -0.21924831 -6.2558446 0.5331634 8.126626 -7.5526214 6.986516 5.077962 -1.1334583 1.5286258 3.1413999 0.17709282 -10.248289 2.93604 8.374828 1.4424251 0.51973104 -2.9484496 1.7722284 4.4515657 -1.5677943 -0.63353664 1.4808786 4.7905936 6.494593 -3.5933554 -2.5957801 5.276575 -6.832489 3.0417721 4.661699 -1.8306615 -9.805327 1.6124537 1.0011044 -1.6307594 2.7822309 3.4529219 3.7477832 -6.2515507 -3.6235325 -0.56062055 -6.0971084 -3.4845424 -1.2387824 -3.853721 10.15583 3.372089 -1.5710771 -2.7377286 -3.9448268 -1.7493777 5.0405774 -3.0256596 2.1539755 -2.1621346 1.6331595 1.3406534 -3.0538025 2.1413555 4.7623262 0.7170594 -3.170687 -0.21897458 6.5696054 -2.2186232 -4.706694 0.021140188 -1.1927407 1.5391546 9.997543 -0.7015039 -0.6236896 -3.9670475 -3.1192827 1.3895613 2.5408983 -1.6602312 0.93057305 1.7780166 6.1291437 -3.823691 2.8000062 1.8503525 2.6967783 3.3204613 0.9490766 -3.3576283 5.0532103 4.286934 2.454678 4.5911074 1.0943869 3.0711899 3.9952562 2.7889667 0.55368245 -1.6147326 -3.3035767 -2.4390724 4.840829 -9.133622 -3.0047889 -4.229567 -7.113016 -0.9994365 1.5860195 -3.4850194 0.03393726 -0.40139553 -0.20494236 3.3901534 5.5852346 -1.4642441 1.2103195 1.0983992 -0.21223518 1.8819376 0.4611869 -2.641131 -0.46633434 -7.362278 -2.827132 -0.64650536 -1.1257805 -1.0212882 0.83922464 1.3096954 -5.4021173 0.3203209 4.691532 4.836623 5.4981956 -0.43318462 -1.8775913 2.037198 4.9296684 -6.9374795 -1.4281312 -4.1244655 -3.0880368 0.3872173 -6.602199 1.0508648 -8.344632 -1.2228673 -1.9303529 -1.5122452 3.2661378 4.96044 -0.3489162 -2.028492 -1.1754718 4.554725 11.299133 -4.5356913 2.1518834 1.2394304 -3.2056499 -3.7616022 -7.729944 -5.958288 -4.867395 5.2901235 1.534237 -4.956734 -1.5728536 -2.7261689 3.5860157 -0.89757466 0.4853238 0.31432533 9.929825 -3.4802866 0.86469144 -5.51418 0.5284682 -0.55861366 -0.8068534 3.9560642	(8xi)-cinchonan-9-ol is cinchonan or (8S)-cinchonan in which one of the hydrogens at position 9 is substituted by hydroxy. It derives from a hydride of an (8xi)-cinchonan.
70679046	-12.145322 28.354052 16.05001 -2.8948429 3.0444503 -80.41109 9.867391 -1.8765812 48.83605 18.005932 -1.3651896 -19.475435 -39.04967 25.41323 21.607086 -12.154227 21.847437 -36.265316 -96.57145 46.22592 -23.806034 -61.629818 -45.92695 -20.250957 -36.551304 8.927623 11.055602 25.474928 6.4123764 -25.069082 10.153908 -8.065348 12.015189 35.920155 68.78828 0.25781572 -21.029755 42.4673 9.900864 0.46513528 -44.171734 17.525723 -8.182267 4.243979 -12.445703 -0.7199805 -4.2981777 29.1181 -4.1755304 86.0255 29.795116 -13.196385 41.627502 6.9770403 63.650383 0.44463742 -15.999541 40.496387 -15.854861 -9.133023 18.256521 -29.543596 4.2822323 22.57781 -25.837097 0.26431468 19.004168 16.186762 -2.1732733 -30.66572 2.708949 18.674145 -43.75729 18.226528 -0.46206063 -27.184244 -71.17862 45.577755 -3.1751902 10.579358 -40.37832 -29.205774 -22.41821 12.405201 23.779127 -10.201076 36.425312 11.015887 33.22694 -14.051294 -5.924928 -0.093323685 -1.5027493 15.507598 -8.568506 -20.365116 35.445904 11.545151 1.0876607 -15.3203 40.25985 -3.7600167 -56.154945 -2.3750246 36.514057 17.026012 -5.8425508 3.8101768 6.728092 22.01156 -30.57314 25.781084 14.902731 -7.7012854 59.585754 -38.87955 -17.383434 22.10211 42.044235 32.982716 38.07252 14.486372 -46.065075 -14.971591 28.36826 -80.86242 67.746864 32.782425 -50.468998 33.47426 0.24289173 17.419226 -52.077732 69.41618 86.20548 18.59922 20.34588 -14.46587 64.196594 56.44203 -33.892864 -1.3741454 14.388511 18.58231 90.11147 -32.4683 -31.06503 67.250404 -52.044315 8.755992 35.269875 17.656178 -39.05979 16.933308 0.21469148 23.06178 74.89976 41.67299 81.390915 -17.819063 -76.22368 3.6495624 -36.618336 -2.0760396 24.693727 -10.971845 113.55753 32.392525 -46.29352 -0.19902855 32.96589 45.954052 33.796146 -9.22791 -13.481673 1.3242153 54.260956 52.819954 -13.380557 -9.547792 -43.62222 9.883911 -39.942745 1.4840581 4.543612 -14.892259 11.045468 -32.62436 14.7468195 -3.6416273 27.096653 21.647997 10.641123 27.569794 4.0165024 29.238234 7.284866 3.7809424 9.160683 10.324886 2.7908247 -7.053688 22.409433 56.05392 21.50165 -4.3170924 -9.3555155 2.9337554 -2.7114985 32.782562 7.934593 -11.980538 -30.918343 -16.860943 -21.228752 35.031467 -9.30027 0.311788 19.709276 -23.909374 -9.268986 -2.2250614 -3.4183497 38.7413 -17.347088 -38.609493 -39.951817 13.987326 18.154161 21.590515 -0.5796726 10.548313 10.5762005 4.81238 -9.1005 6.676905 43.963055 -3.9943533 -57.637978 -25.685774 -12.021906 -4.3753867 -1.0991645 -11.582742 34.05098 9.874699 7.1882577 -29.619003 -11.098725 -8.680545 14.2724285 13.666231 -25.698761 23.275423 25.603403 34.21928 0.5034596 -59.94989 -25.883242 15.451707 -28.768215 -26.720755 10.126542 -6.43138 8.849913 -17.14108 28.29815 24.16343 42.09269 -9.795154 4.5166516 1.7975491 6.1967363 4.3685703 62.319805 56.371304 -7.5283957 -27.854671 30.65767 27.275856 0.9506559 -11.49121 9.966868 2.3167357 40.39437 -36.893204 -23.774809 -16.017557 49.853745 13.345764 21.802414 -25.072762 70.89134 -6.9848933 18.647394 -61.606453 -11.387259 -15.50328 34.292107 15.829295	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino decasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl tetrasaccharide branch. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino decasaccharide.
46224546	1.6972542 11.673053 -6.607549 -4.700098 -9.535051 -2.314271 -7.7286835 4.3522944 -1.4626206 0.043154165 6.799473 -11.482682 10.218949 26.04285 0.7717389 -9.321982 9.663755 4.5456576 -17.904129 3.791098 -5.1434674 -7.314762 -2.6693707 -13.358749 -6.008153 0.44315392 3.1772597 13.835306 -7.4936576 -9.042815 -5.8258433 -5.183082 4.4318414 11.3101635 10.6755705 11.299907 1.975409 7.4492784 -1.0292492 2.3192914 3.9159935 -6.153563 -0.08018828 -14.938184 -7.532796 -0.68533003 3.0668879 -0.8672385 3.5845847 0.4960181 11.572794 -3.4645975 7.128204 14.6039505 0.22744435 -3.201599 -1.2369661 -11.880505 -4.386851 0.12430778 -1.5086145 -0.84775513 -5.8265605 11.105227 -0.526319 1.7968528 1.0736551 10.36963 3.328924 -6.5025854 8.999779 4.7246623 -14.2451315 -10.990288 -3.7982578 -4.269539 -12.212015 14.332624 16.93387 15.289045 3.7703216 -10.418511 7.1689086 11.562172 -0.93031436 1.157381 2.0488787 -0.31793082 9.621641 -10.500792 -8.891399 4.6480656 7.8170543 -3.0484438 -8.271896 9.751113 3.2899296 2.857735 -3.358217 1.0536438 5.1640024 -16.146807 -15.693829 -6.3518114 0.74610955 3.0243175 8.318217 -5.835986 2.1315691 3.2329597 -3.8385427 -2.2099562 -16.920769 -10.812251 3.9140377 -2.8118317 4.303627 -3.9741063 5.5614443 14.101965 12.557637 -4.362989 -10.7039385 -5.678199 11.427739 -19.48474 17.694746 1.5119036 2.3487496 10.919607 14.594854 -11.003514 -16.713297 -0.6199076 21.559168 2.2828028 4.3775325 -0.38073146 18.99181 17.40805 -4.596707 -4.5501714 -3.51913 11.606795 12.263085 -10.250756 -4.12056 8.751816 -10.136316 0.6250899 2.4735591 -0.5703175 -37.962452 1.6991556 -2.2543607 -9.215028 10.2098255 9.463171 7.6915483 -15.058907 -7.587939 11.61496 -7.4511666 -8.499877 10.61324 -5.929459 7.427257 12.968853 -2.3790474 1.0800415 -4.4381723 6.1792088 6.4223375 -2.3111193 0.3239905 -2.6436553 9.790464 4.4873915 5.8563724 6.4449873 6.8702407 -3.760424 -7.8958983 -9.430297 7.144177 -13.961706 -17.959034 11.350714 6.211784 1.8679266 16.327673 15.456402 -1.1842105 -5.099326 -5.783669 3.2161992 6.3727036 -5.983362 2.6253576 -0.75581473 -1.9502558 -8.8981905 4.5977097 6.8602986 -4.2413917 2.3536997 2.4577906 -12.132935 11.060412 0.42193186 1.8721783 15.225501 12.476858 -1.4397243 12.968702 -3.621689 3.6897302 1.5649606 1.8261987 0.8632662 0.77054125 -10.747005 -9.47972 3.3276596 -21.633764 -4.717997 10.126328 -13.611547 0.8217377 -10.472088 3.0297134 9.564171 6.2884407 -12.635406 4.959747 -3.1239996 7.929562 -3.8813818 4.4562807 -1.8866404 5.7832565 -9.608336 -8.028343 -6.0225816 -0.50525445 -3.9839387 6.6480556 5.7218304 -0.9769719 2.8431745 12.357993 6.2955756 -1.0745732 3.623606 -1.1271985 -0.6271021 15.001221 -8.30572 -3.394042 -14.92446 3.7831461 -11.108574 -12.614173 1.9988612 -14.3250065 9.85751 4.9156313 -1.0851455 4.6493726 2.9455638 -1.9821497 0.08406785 10.797881 13.621794 -0.98305583 -4.018978 7.8846292 12.802261 0.22004423 -11.02632 -18.596191 -3.0960722 -11.14951 4.7791996 8.630918 -3.016757 -1.0082885 1.3549794 12.378868 -2.8434713 4.1366243 5.4569507 11.714218 -4.639411 2.9923792 -4.8393755 5.229278 3.0453353 0.74140745 5.572804	(2R,3Z)-phycocyanobilin(2-) is dicarboxylate anion of (2R,3Z)-phycocyanobilin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a (2R,3Z)-phycocyanobilin.
70678983	5.9551134 12.099796 3.849005 0.47543415 1.67193 -14.062068 4.4263077 7.583604 8.238205 4.5555625 7.156577 -4.13881 -4.72893 5.957433 2.443155 -5.3537593 1.6432308 -1.4248736 -15.278163 9.264465 -10.813936 -11.388798 -11.046901 -2.574402 -11.089473 2.6832983 -1.3791525 6.515746 -2.8604019 -5.819087 -2.6590867 -0.602212 1.4236336 6.4280624 13.166857 1.4359635 1.6844658 7.471888 -1.5449401 -0.8416355 -9.577922 3.964524 -3.0931935 -5.2209144 -6.7717514 3.7603967 5.105159 -1.0882492 -2.641565 1.3397357 13.875362 -4.459616 7.4210353 3.126075 13.160896 -3.1535506 -2.1689835 -0.46215996 -9.303745 -4.2543564 4.7975345 -5.086048 3.0554574 6.7804914 -0.89362556 1.7604955 3.8858716 0.653721 4.94902 -4.438596 1.5667331 5.2607107 -12.439419 4.44085 0.8428561 -0.6878218 -13.514572 5.1712656 0.34379965 1.558101 -3.2370892 -6.921592 -3.580363 -2.1169996 -1.4610919 -0.9192152 10.60574 5.1670675 6.9672775 -2.008343 -1.900664 -0.14732423 2.3555727 -0.6418474 -7.348957 0.82436836 13.453935 -1.9386126 6.7571583 -0.7595336 9.776307 5.0221624 -8.825449 -1.4144715 -1.7309105 -1.9129221 1.4724467 -2.757349 5.4207406 9.146915 -9.972901 -1.2097946 -0.9645732 0.9562739 11.722953 1.5430074 -3.1626985 -4.3046465 8.329779 2.5898764 10.821427 0.21009126 -16.941092 0.611959 3.7969606 -14.482481 13.535873 9.675854 -2.0681303 9.79757 3.4848702 2.2222142 -9.802053 8.78157 14.206536 1.9459286 11.887009 -0.4189705 11.804636 7.7120767 -0.1932717 -0.60810035 -1.6264236 4.9749 15.728386 -8.45941 -0.44176763 16.257742 -8.8651495 1.8509905 8.72285 4.211344 -12.951861 -2.8898368 0.68030596 6.2917266 10.808578 11.80819 10.366522 -2.7962058 -7.053942 3.8144886 -11.991284 -0.99510086 4.5198317 -6.9666715 15.882663 3.8786247 -11.973825 -0.44995925 8.259622 11.162918 5.6449084 -3.649044 -3.5546312 -3.16649 14.040937 6.569834 7.9769444 -0.44956222 -6.329027 3.0950015 -6.283361 -2.6093647 0.5553352 -1.2245857 3.0915158 -3.2447574 2.253586 -2.133752 4.2807865 10.528613 3.6899343 1.0059974 -4.3187537 3.1300738 4.36258 -2.0664978 -5.9083743 0.2011885 -8.656938 -4.481646 7.6007247 11.821082 7.0836515 4.0563884 -1.6736846 1.5624777 6.0569363 10.641258 0.3969113 -2.596394 -5.3344707 0.38358015 -5.7411795 2.1214845 -1.117538 4.142114 10.957434 -0.07126321 -5.145535 -3.9571662 -1.6635393 5.2704444 -3.3493671 -9.116121 -4.4180894 -1.2914959 0.8387446 -0.1160619 -0.41007757 6.7049594 0.54641193 0.0060905516 -0.37381822 -1.9903678 9.843106 -5.2385874 -5.072241 -3.7758064 2.1217701 -0.5795727 -0.28897223 -5.0133653 9.300998 -0.64128435 -0.22025406 -1.9087398 1.4684473 -2.3672936 2.365673 1.33068 1.6601764 1.9917111 3.6374764 7.5887456 -1.9001896 -10.047723 -3.1050663 1.6633369 -1.5535656 -1.255844 1.8751146 -3.0303855 6.558579 -4.2391086 2.3883467 0.47089574 4.2862635 -3.2623072 0.056975234 4.9703436 7.0472293 -7.1439643 12.090804 8.340352 1.1006892 -11.417085 2.2755067 5.0074973 7.0250983 -7.675196 -7.8083572 -1.1434289 6.810278 -7.952849 -0.12897895 -6.0105295 2.7497776 -0.70861757 5.6188445 -2.2969186 6.7341785 -5.0591288 3.971337 -5.8508368 -7.430912 3.8533463 5.1575165 5.6343093	Alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphonate OH and three of the four triphosphate OH groups of alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is a conjugate acid of an alpha-D-ribose 1-methylphosphonate 5-triphosphate(5-).
72551572	7.322027 22.277103 5.4672623 -9.914132 7.5460854 -26.874525 -4.094097 18.213993 2.3147101 15.870494 18.269758 -17.966986 0.9079738 6.7855115 5.1946325 -10.321219 8.526264 3.1679454 -38.138664 14.018775 -20.95512 -20.150723 -18.640354 -23.717398 -17.453041 11.482178 5.164174 23.60762 -10.453531 -17.551413 -0.12107012 -3.3482082 3.2458816 18.86979 23.568087 11.772265 1.7301915 26.894886 -0.648015 7.848398 -12.93355 -4.309951 -5.355976 -9.065545 -25.013641 1.0363098 6.097529 1.7912037 -3.2842648 13.367118 24.10694 2.1468282 15.949169 14.761913 20.321026 -9.352869 2.7017221 -1.4722638 -7.052371 -15.071658 3.6978946 -18.194782 11.238711 23.833149 -2.1939259 -0.5083658 5.44016 1.2931018 8.369142 1.7035326 1.8462994 6.7799845 -23.737122 12.27122 -1.5448397 3.5344033 -19.509457 13.172047 7.4188347 7.3580465 -12.0216875 -10.483661 -0.23125738 14.184056 3.3404255 -3.0153108 12.809965 7.724078 22.874172 -14.854414 -2.9836278 2.2337093 12.3601055 3.4281206 -6.3493776 -1.6695471 15.3371 -3.1995118 8.756155 6.729406 12.967145 10.9911585 -15.309186 -2.7780347 -6.501939 0.79875404 1.9680707 -0.09871781 10.398814 27.201235 -20.365784 -1.1673342 -18.41977 -3.9868128 13.577816 -2.6528344 -4.480759 5.355129 16.271875 19.672255 24.62456 0.3675514 -26.660803 -1.152309 14.265763 -31.562237 33.129635 21.877708 -4.6952605 25.632734 20.069302 -3.968308 -20.562725 22.137661 31.606398 -1.7090386 10.116673 1.755588 35.407833 17.748947 -4.955179 -4.477103 4.83385 19.85695 32.988323 -32.466106 -10.100046 32.054966 -29.11668 4.6055746 17.05472 0.028212689 -28.290997 5.7722135 -10.639783 8.155924 22.632858 26.338797 33.35667 -13.588373 -21.469318 3.464555 -24.876495 -14.059516 13.415088 -10.691724 32.59477 18.081907 -18.832117 2.2832038 8.84717 16.787626 12.389884 -4.980414 0.21387075 -5.9596486 32.779423 12.197821 -9.193117 -10.690176 2.9256454 -1.8376176 -10.025905 -1.1880563 20.534607 4.879916 -4.3519864 -4.496371 5.3298187 3.5128326 17.002888 19.36598 2.6717184 -5.9041157 -4.985348 9.324511 4.8912516 0.79761565 0.81002295 -1.0647961 -12.283428 -10.619009 14.561889 17.046963 3.940425 -1.619613 2.8877766 -3.938717 12.298114 13.191409 1.6182084 4.868971 4.406776 -3.2032948 2.7910092 10.575936 -9.314186 5.4423175 17.861244 -3.8944798 -5.876257 -2.3539116 -12.08907 11.705128 -27.538176 -7.3745017 -9.620966 2.2657979 -2.4268909 1.9175793 1.1026382 13.347187 -10.257491 -8.5162945 -0.277134 2.3391418 24.572807 -4.6473165 -7.4704003 -6.1225686 5.0144467 -1.1317006 -0.2240811 -6.2091775 12.984932 -0.20548618 2.16036 -9.969086 -6.6902537 4.7005577 19.06883 7.641653 3.9587827 1.911419 -1.4129782 5.684009 9.578908 -24.293325 -9.83507 -6.4430323 -1.799879 -13.992787 -5.7791147 -5.0821323 9.370444 -3.2574334 10.146498 -1.0850174 13.446091 -9.010591 -3.7387943 3.6999533 14.146862 -0.05439794 21.153732 13.330863 -6.2923245 -14.802543 4.047136 -0.8334085 -2.7048879 -4.75039 -9.492767 -0.8080393 16.841448 -6.5736394 1.6282 -8.319048 13.603012 -1.4853368 19.116764 -3.118125 17.820478 -6.0077662 5.190928 -20.52869 2.0784059 8.521554 8.708479 10.533031	(11Z)-3-oxooctadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxooctadecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-3-oxooctadecenoyl-CoA(4-).
54386935	0.1981973 3.9736567 0.18618682 -2.4040983 -2.3851771 -2.7620447 -1.4250995 1.2948582 -1.8901372 1.9763508 3.9595237 -4.184344 0.045597203 0.80486697 0.3372175 -0.5812191 -2.1432261 -1.455624 -5.963255 2.3255863 -4.743909 -4.378862 -1.6181281 -3.2873044 -3.7591777 0.74701524 -0.3636627 3.4346168 -0.4793328 -3.933537 0.6262623 -2.4891143 -2.4894395 2.546839 3.4710088 3.1347582 -1.7929 3.999622 -1.7200634 1.9766089 -1.9557433 -2.8727713 -1.4603958 -1.1536379 -1.5810932 1.3209904 2.241275 -0.8874539 -0.95521176 2.237753 4.547608 -0.2078944 2.067236 1.8298008 1.8068795 -0.56091976 3.4432015 0.4875335 -1.4303888 -1.6310444 -0.7748153 -3.835487 2.6185117 3.953192 0.25404912 0.9385317 3.7984867 0.25858438 -0.69073665 -0.013158821 -0.08684547 0.9609932 -2.7486725 0.9274205 -2.3414137 -1.3678716 -0.6103559 2.3226268 3.817942 1.9999187 -2.513306 -0.8606386 -0.6323239 1.7432567 2.0168352 -4.141399 1.7283418 1.9939857 5.2866206 0.21785067 -1.2149304 -0.44072828 -0.28490376 -0.48882762 -1.1476679 3.4844375 0.9297514 -0.73872995 -0.005731836 1.4893838 1.9585773 -0.73357344 -1.6736465 -1.7380774 -1.5322262 -0.987416 -1.3707621 1.3180914 -0.114378974 0.9251834 -3.857888 -2.823916 -3.0140634 0.12948887 0.31238657 0.367725 -3.110711 2.238888 -0.15041277 2.591851 2.0728135 1.1348754 -3.3188696 -0.88889724 1.0415657 -3.3193321 3.8960488 4.8159847 -1.8483291 0.20298381 3.7799006 -2.8451633 -4.444726 1.9735677 0.8555123 -0.46160972 0.44358447 -1.879895 5.0032344 -1.3030322 -1.2255554 0.21544427 -2.5541134 1.7491736 3.9010055 -4.4044604 0.09613841 3.9334555 -1.1039785 -0.051995497 0.2981172 -1.9719003 -4.5326743 1.5637962 0.5301928 -0.46862364 2.162169 2.2212815 1.3597237 -0.6392763 -1.9734399 0.8400748 -2.1952212 -2.150286 1.0380641 -1.1290689 4.3345017 3.00834 -1.2249348 0.661635 0.73623157 3.9123728 1.3389088 -1.091871 -0.0005938858 -0.948342 6.250581 3.6109316 -4.179998 -3.5302944 -0.06688816 0.0035584122 -3.5350273 0.42023984 1.1773701 1.9994133 -2.5390606 3.5626063 1.6582627 2.3325121 1.9364195 5.3452907 -0.83647525 -1.6645324 -0.4282199 -0.64924926 2.08615 1.5599618 0.28623134 0.66767186 -1.3477314 -0.64897615 2.0250323 1.9086552 1.4522512 -1.631901 0.86173 -0.85198885 0.6253252 1.267731 0.37145925 0.74726194 0.79421806 0.934113 0.25058302 0.2292684 -1.005831 1.6140113 0.671284 -0.17662938 -0.37975407 -0.758393 -0.44838166 1.202013 -4.5875015 -0.79588544 2.0658991 -0.6658621 -0.95846224 0.62110066 1.5883342 3.4864864 -0.115317136 -0.51008403 3.5307176 -0.7596124 -0.39633554 1.0282356 -0.9320419 -0.69179237 -0.0048715174 0.22802083 0.6861121 -0.27904323 3.173548 0.098310515 0.025817946 -0.08148833 -3.330149 1.1638433 1.5842701 1.7785887 2.8901377 1.9826055 -2.0934477 -2.7438564 2.649521 -2.1240535 0.3495292 -0.5159791 2.902842 -0.769647 0.43421823 -0.07534549 1.0627561 1.4437424 2.324642 -0.53924036 3.6064835 0.41510543 0.6316374 -0.89670765 -0.30586082 1.2760997 6.74583 0.25644863 1.8642703 -0.76786923 1.4396869 -2.1784027 -3.4925735 -0.49176943 -1.6197104 2.5774274 4.84238 -0.058854863 -0.8461531 0.6487765 1.8533517 1.4580383 4.0380135 1.1423663 3.4439456 -5.259342 1.4308269 -3.868196 -0.78054535 1.5040011 2.093047 0.7922077	N-nitrobis(2-hydroxypropyl)amine is a nitramine that is N,N-bis(2-hydroxypropyl)nitrosamine in which the nitroso group has undergone formal oxidation to the corresponding nitro group. A potent pancreatic carcinogen. It has a role as a carcinogenic agent. It is a diol, a secondary alcohol and a nitramine. It derives from a N,N-bis(2-hydroxypropyl)nitrosamine.
54259	2.047783 1.7460917 -0.108285345 -3.752135 -1.4852617 -3.1035142 -5.195725 2.9681084 -3.4586217 4.137227 5.178272 -4.854255 -0.2579687 8.817778 1.8196025 -0.8127607 6.9499826 1.1871188 -9.700464 4.2426844 -7.6246476 -3.4964387 -3.3840413 -7.2404747 -3.909683 -0.1298072 -0.8969304 10.498094 -4.3095236 -4.6885567 2.346692 -1.1866125 0.5119389 5.7782445 5.634147 2.2607949 4.0153813 3.4826622 -3.9387875 0.12850842 -3.059069 0.28513226 2.9019158 -3.7908127 -2.57777 -2.6728547 6.2050323 -2.819104 1.7784253 5.6746893 4.5072193 -0.5407829 4.530624 -0.6058295 0.98959255 1.3196956 -0.6706865 -1.5901278 -3.949059 -0.71577835 0.037848443 -4.8816338 2.4022305 8.748917 0.26243073 -0.036643825 0.9392352 0.4735648 1.0697694 0.21192276 -2.4429035 1.3903773 -5.692759 2.8794873 -0.29797903 -0.7560284 -3.0323212 6.591313 5.35712 5.0135508 -4.0073123 1.1529287 2.684327 4.541725 1.207726 -4.0123 5.646372 -0.90937 10.735443 -3.608871 -1.6470287 -2.0329387 -0.47596407 0.5276081 -0.7042378 4.865691 -1.8197203 3.1285307 -0.011356592 1.9585261 1.2296891 -2.4033558 -2.9956312 -0.45109516 2.0933335 2.3087034 -0.9257675 -0.7576629 -0.923249 6.7247515 -4.453332 -3.7457244 -5.8499203 -3.363091 5.2567964 -4.4652224 2.066261 2.9170914 3.4757676 5.728952 1.2703938 1.6494279 -3.0203805 1.0788661 4.3523784 -8.9108095 8.178473 6.9628935 -0.043642193 5.5760055 6.1517 -1.658451 -10.6228075 6.138498 6.173877 1.9313983 -0.2537844 1.6755687 5.798824 3.4226215 -5.2646394 -1.05123 0.7174885 3.0203652 7.3113203 -8.236442 -3.3140445 7.255392 -8.539864 2.6860504 3.2801707 -3.8389082 -8.970896 3.858751 -2.4488072 -1.6427692 2.9770167 4.3625026 5.1914945 -4.4819846 -3.6516736 0.2505203 -7.2551827 -5.564213 0.76704836 -1.1687982 11.213653 7.253173 -3.922765 -2.281458 1.858401 6.1095915 2.3604507 0.7013603 -0.36770982 -4.8534636 5.1927977 4.9101954 -7.2430515 -2.4865901 4.757463 -1.11611 -3.6269748 0.652521 4.36932 -1.4512634 -3.345638 3.5870488 -0.8042895 2.275922 5.997325 1.4660939 -0.9460795 -2.1972845 1.4063184 -0.33480787 -1.2831689 -2.4420605 0.98323923 2.2069817 1.5750707 -5.276901 1.6182505 3.667984 -0.77200997 1.6237724 -0.20797959 -1.8498578 2.9562044 2.1437533 1.5266937 1.6082385 0.98739994 0.43726766 0.51121724 3.8733368 -0.91313505 2.0702214 -0.7209505 -0.9873717 2.6486063 -7.1346774 -4.4645715 -2.2144074 -8.891637 -1.0581075 -0.21256696 -1.8219807 1.005057 0.80225563 0.91978264 4.4676337 2.3388283 -2.3426776 0.23036209 0.71148366 2.4348447 1.8323579 -0.79376465 -1.9725542 0.4233339 -2.485185 -0.7634757 -1.303211 1.2162335 0.3856775 2.862317 0.13491902 -5.3451686 -0.2866833 4.237233 7.1420546 5.478889 2.4730473 -3.8419425 -0.27173772 3.1432972 -5.014377 -1.0212528 -2.4487503 -2.3252285 2.5271437 -6.0210023 -1.7958218 -3.4903772 -0.33931237 0.4297003 -1.0396132 4.7375484 4.0866437 0.8912526 -4.9109106 -0.71747494 2.7267566 9.906412 -5.178429 -1.2444911 2.336726 -2.1007814 -0.11002534 -8.537812 -4.472245 -5.449977 5.5562077 4.0424714 -2.1831114 -1.3535209 -2.7181916 6.111981 2.6102054 2.7521238 0.55817735 9.828676 -6.3482294 -0.73873943 -8.292866 -0.4930075 2.051949 -0.9942476 2.6834617	Amorolfine hydrochloride is a hydrochloride resulting from the formal reacton of equimolar amounts of hydrogen chloride and amorolfine. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used for the topical treatment of fungal nail and skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a hydrochloride and a morpholine antifungal drug. It contains an amorolfine(1+).
5281624	-2.0110915 2.7127726 -3.276317 -3.0151765 -1.1652979 -6.167466 -5.6621375 3.8464165 -0.9776302 2.9203596 6.9521656 -7.1835423 0.97340506 10.58997 6.4582295 -2.5084012 6.1944137 -0.2914551 -12.608946 1.3678374 -3.1161032 -5.63979 -0.6845509 -6.2457604 1.8626564 -2.8197513 0.28391856 9.993626 -2.8146958 -2.6554594 -1.3545513 -1.250448 4.4984508 1.4333267 2.3587828 4.1636434 1.6071285 2.253344 1.4139013 -1.7204734 1.2374951 0.76681316 -0.034330785 -7.7706575 -0.23606339 -1.1972684 7.1065097 -2.7628746 1.3007836 6.5467534 6.2396035 -0.568123 4.191192 6.1642094 -1.0829173 0.47253597 -5.9867654 -6.1247754 -4.064655 -2.811625 -0.483911 -1.8820335 -0.85180235 2.4707613 -2.831999 1.8625538 1.1736418 1.4671043 0.28510007 4.3872905 2.8014662 -1.2412581 -2.7118073 1.0071243 -2.0073195 -3.0434425 -5.9892154 8.69609 7.7871428 4.8840075 -0.46912855 -4.120679 -0.29709587 0.38924882 0.15466598 -0.5732195 0.13681877 -3.2826793 7.561514 -2.6088657 -0.97424686 -5.432258 1.2553141 0.041251272 1.583333 1.0272745 2.065163 0.19558924 -4.532169 -0.8890514 -1.1148794 -6.030903 -7.909406 -2.6251745 4.457949 2.1767497 0.95171785 -3.0915225 3.600975 -2.229045 -4.154772 -1.1826046 -4.792514 -1.1311605 5.733805 -5.193928 1.1785262 -0.11674884 3.5100052 9.223921 3.8283224 0.90669084 -2.4391747 -1.4519763 6.6699796 -7.235156 4.7915363 5.6970115 -3.5500166 3.61641 4.6797247 1.7807128 -8.861717 3.2580383 10.012145 3.9396636 -3.017403 -3.7366807 5.356728 9.38488 -3.877246 -2.879754 -1.9776199 7.672326 9.604032 -8.553623 -0.6493517 0.78134257 -8.523183 -0.0959094 6.12746 -3.3930118 -15.178203 4.0952015 -2.173875 0.70454466 5.4811864 3.2329333 2.452252 -8.148216 -4.4066434 1.1854292 -1.7921871 -6.278173 7.8384647 -2.9093885 9.066324 5.908254 -3.851655 -3.8219821 0.5777515 4.658951 5.5818095 -1.0094142 -0.092964604 -1.2895644 5.81831 1.7588578 -4.724646 0.9899531 5.360721 -2.3938487 -8.35694 -2.9388337 4.3812203 -1.060507 -6.6531363 3.0622344 -0.35317823 0.43067506 5.4261885 0.7609956 0.77783173 -0.24001496 -5.2258186 -0.66209614 4.492978 -1.441598 -2.047999 -0.4678891 1.2959185 -8.545182 2.1545737 3.8178794 -0.7174176 -0.16707641 0.81691766 -3.7912521 5.6614428 1.2295856 -3.8897822 6.3009076 0.48347262 -1.3592045 4.083616 1.6085664 -0.3121923 3.6971767 -0.84282064 -4.0165005 1.1610698 -4.886915 -5.8134236 -1.2170576 -6.7137375 0.5674331 6.2792006 -1.8473499 2.6016402 -3.7800333 3.997375 7.4017596 1.577193 -1.9277525 -3.2288785 -0.7100411 -1.998034 -0.53657746 -1.3989593 -3.953399 1.0663209 -5.04635 -4.3227882 -1.1562057 1.1781142 -0.3883982 3.4451687 0.22174415 -3.895712 3.5577455 1.343595 4.853516 3.5428867 -0.25636345 -3.6873152 -2.209274 3.5570903 -6.377807 1.3486521 -6.702691 -0.90403205 -6.4176683 -5.568789 4.470898 -6.8217382 1.7155873 -0.4643012 2.245143 1.7361203 4.6295867 4.087938 -3.2498841 0.26842722 10.663284 8.343406 -1.2252213 3.9464436 5.773867 2.18739 -1.295965 -10.731287 -3.649949 -6.525129 5.480765 4.5574546 -5.24673 2.9051502 0.2524256 8.467042 3.0402052 2.8175855 1.7666292 7.716984 -1.3259342 1.3083048 -4.657752 2.4903278 0.055897377 2.4488742 3.2581666	Calophyllin B is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 5 and a prenyl group at position 6. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
169419	-3.230846 9.429425 0.9245236 -2.969037 0.60693204 -23.199799 -3.8632758 2.4004898 8.967702 4.5028896 4.2405014 -12.195469 -7.796442 16.544579 9.638422 -1.7130945 10.879148 -5.555877 -30.621946 12.170099 -7.593925 -17.399334 -7.5513687 -9.669313 -4.9038587 1.8723819 1.867205 12.692958 -0.46781945 -5.8626084 1.4604241 -1.3499448 8.181768 10.224073 15.422238 2.61693 -2.4111693 7.7448916 2.1270278 -2.6192377 -9.747782 2.7470856 -1.8267101 -6.223765 0.086147755 -2.5205016 7.320915 0.6870348 1.1146977 22.702085 10.697194 -1.4761587 10.942951 3.8747215 8.786883 3.027996 -10.536043 0.8024429 -6.1812153 -3.3950703 0.3225855 -8.02789 -0.99647987 4.593103 -4.542052 -0.7175 4.5308967 7.3229995 -3.3476696 -1.6539671 2.8742647 1.9418828 -5.4591255 3.7995927 -1.4164137 -9.537965 -16.888903 20.020905 7.285215 7.7846518 -3.9742222 -11.184173 -3.539488 0.41716006 2.992869 -1.3066491 7.6837087 -1.4302626 14.559678 -7.2554665 -1.1082715 -8.273533 -1.8431233 0.84601635 1.3982698 -1.6767309 7.864429 5.0197716 -5.251352 -2.9767928 5.5126204 -8.473173 -18.522177 -2.24715 15.536981 4.8536024 0.12108886 -0.1818623 4.7445207 -2.0915732 -10.225955 3.4013324 2.4611785 -3.3166652 19.196033 -13.428738 -2.6770384 0.64206266 11.191873 14.172891 11.427629 1.9774536 -15.340096 -5.18876 11.350287 -19.406256 15.462782 11.352891 -14.412495 8.501942 2.4573119 5.8848515 -14.809143 11.387727 27.082458 8.365679 3.5893095 -6.962517 13.620228 18.064865 -8.289874 -1.8720253 2.2430906 8.81065 26.323927 -10.04847 -7.401781 12.146251 -17.713587 1.8418609 16.933931 -0.8447567 -23.164225 5.4661536 -4.208668 6.1214437 20.426306 7.729355 12.374009 -12.635125 -15.55438 2.629236 -6.3600335 -5.493909 11.962852 -5.4445434 33.9535 9.338291 -8.591381 -6.290505 3.8419855 10.077505 13.526392 -5.4549365 -1.1182772 -0.13686949 11.736395 8.761273 -5.270782 4.9584265 -3.8988426 -1.1099411 -16.784626 -4.0742893 4.0724816 -5.942096 -0.19640318 -4.1703796 1.7418141 0.047704816 9.962225 2.938934 1.2986183 6.0421734 -7.8939896 5.154056 5.067819 -1.3634573 -1.0979565 -0.4341426 3.7338588 -10.34536 6.1304893 12.88411 4.054377 -1.5285342 -3.0906546 -1.9956506 6.378475 7.998823 0.5104008 6.1137404 -5.880311 -3.1028416 -0.753093 7.283512 -1.8920152 5.7801332 2.1926494 -10.442048 -0.0019777874 -12.075238 -5.0266767 5.506137 -7.668766 -10.053875 0.551295 -3.0380168 5.7123437 -3.1587675 6.3527565 8.951805 5.3913593 2.930038 -7.605943 -0.7212209 5.1782165 1.2455744 -8.278416 -8.295708 -3.6291873 -10.745665 -8.660438 0.2083677 9.961694 0.786578 3.1534753 -5.2442465 -3.828137 0.1967786 4.445436 9.044963 -2.0768015 5.592965 2.8956914 5.7397876 3.5131447 -18.957045 -4.606127 -2.902964 -7.2017045 -9.321282 -1.9574393 6.1154976 -7.142739 -2.4700668 5.0631275 4.2038836 6.754741 5.8293414 4.486557 -1.446388 -0.65338683 10.121909 21.924538 10.649771 5.2798624 0.25818887 7.293977 3.6024694 -9.070594 -9.290252 -4.547138 6.3267937 12.473633 -13.272556 -2.7117488 -4.7383466 17.038633 5.9451065 1.7499647 -3.1732183 22.137928 -2.1869473 4.781134 -16.838436 3.4013958 -5.3005548 8.382534 7.6185117	Paniculatin is a C-glycosyl compound and a hydroxyisoflavone. It has a role as a plant metabolite. It derives from an isoflavone.
439531	-1.8216207 12.923729 9.047109 -1.0198324 0.51843053 -31.196411 2.1165693 -1.7650961 19.697206 5.8424096 -1.162073 -8.750315 -14.590672 12.71191 7.3519797 -3.2761898 9.671562 -11.467081 -38.563625 17.384804 -7.472861 -24.15566 -17.109352 -7.535575 -16.122274 5.4048986 2.9012144 9.504723 2.6768217 -9.554055 2.6841154 -2.5463161 5.4754205 13.81207 27.576431 -0.48346543 -7.268305 15.715185 2.5194125 -0.86542594 -18.658022 5.2603135 -0.9748925 1.3638327 -4.997053 0.9394238 -1.5724183 10.224729 -1.7295328 30.921656 10.201754 -5.0014725 13.588334 0.29236096 21.299805 2.913293 -6.7844267 14.446596 -4.9423327 -3.007654 6.8189387 -12.396337 0.66043425 10.794635 -7.560547 -2.3159664 4.6442246 6.3680687 -1.9802738 -13.660065 0.39761776 7.5167546 -12.7840185 7.4532547 2.883948 -8.347414 -21.99173 19.618309 -4.101063 3.3832533 -10.850425 -11.38647 -7.1417437 3.404157 6.1044245 -2.1376276 15.513693 4.313938 11.760228 -6.1433973 -0.053285766 -1.8590401 -0.39243376 2.650845 -0.8337569 -6.016984 13.806406 6.5049453 -0.8212723 -5.238978 13.91055 -0.75657654 -20.818907 -0.27075443 14.599642 7.990636 1.6973546 3.3286045 3.3759894 6.8006463 -10.012016 9.743807 8.725744 -5.1408396 24.611034 -14.573455 -7.6112866 5.212618 16.318485 11.851967 15.203941 4.33381 -20.473162 -5.465802 7.890486 -30.789387 21.485657 12.319031 -18.394081 13.434427 -1.738722 6.153453 -16.801031 21.847624 35.252934 7.7989225 10.579397 -3.8544922 23.347576 20.404774 -12.64494 2.0108652 6.8797617 4.665581 34.093204 -11.468752 -14.341726 24.15946 -18.960718 4.213399 14.886332 6.5036244 -15.64486 5.444224 -1.0047159 12.074505 27.278172 15.757835 29.18172 -7.39689 -25.71771 1.7094438 -11.717655 -2.7023518 7.7842813 -3.2783637 45.303555 10.176137 -14.212133 0.5490864 12.946704 17.002401 12.334161 -6.0809827 -5.1217537 2.7837467 19.654867 16.795813 -4.486693 -0.35927436 -17.5589 2.4082327 -16.625439 0.5011683 3.456898 -5.089446 6.626976 -12.625962 3.7044225 -3.0989103 11.419161 9.10431 2.7959156 9.660507 2.1737127 12.627748 4.098035 1.5652716 3.253449 2.7920933 1.4181031 -0.9141079 8.755547 20.15143 8.82921 -3.020545 -3.6149468 0.010696247 -0.1764248 13.302151 4.1287165 -3.260387 -13.783495 -8.067148 -8.105141 11.566601 -4.0366263 2.4649649 9.669112 -10.0563965 -3.1767364 -4.5028963 -0.21105091 15.05131 -5.71079 -16.00409 -15.612364 3.6384692 8.76003 5.166056 2.3185096 2.9067152 5.406608 4.319354 -5.2237473 -0.06319211 18.499863 0.6619098 -21.533667 -10.2236595 -6.0464854 -4.882126 -4.275671 -1.3569121 14.312375 3.2489655 0.41288638 -10.937671 -3.0430772 -3.102126 4.5616193 5.3305635 -10.435522 8.698211 12.453947 14.582796 -0.8914021 -22.799719 -11.542875 5.6525764 -13.164754 -8.447763 5.234357 0.56801265 4.056046 -7.776375 12.308322 5.3503323 11.777445 -3.0980475 1.3643085 2.6503737 -0.17621103 1.5605438 23.94972 25.07086 -0.71709335 -9.203597 9.815342 9.507083 2.4665654 -6.4306245 0.34670794 -1.2568012 14.472655 -13.3642845 -10.440656 -7.292254 18.588406 6.9581103 5.8451896 -9.130535 29.54756 -0.72266996 6.532485 -22.080063 -2.489821 -6.5367947 13.965473 7.753376	Stachyose is a tetrasaccharide consisting of sucrose having an alpha-D-galactosyl-(1->6)-alpha-D-galactosyl moiety attached at the 6-position of the glucose. It has a role as a plant metabolite and a mouse metabolite. It is a raffinose family oligosaccharide and a tetrasaccharide. It derives from a sucrose and a raffinose.
91820526	-2.3189247 6.979549 1.8245755 -1.2558819 1.0724137 -12.872755 -3.2805367 2.166291 2.8149047 2.8034382 0.607545 -4.841932 -2.243622 6.9078484 4.3794827 -2.7679381 4.864236 -0.40935063 -15.373618 7.3633866 -4.788995 -7.4382377 -4.149487 -6.381161 -4.5824776 0.8259654 0.7108861 6.961167 -1.9269843 -4.6941724 -1.5813692 -2.2801654 3.1199093 4.996235 8.603892 2.3660908 -0.760334 7.6113887 0.07663411 2.0537925 -5.94936 1.5327091 0.91737676 -1.509302 -4.4524775 -1.3319484 3.1847148 3.133777 -0.9179041 11.118583 6.3583937 -0.33482462 6.2408757 1.8779509 4.887906 -2.4616678 -3.2128987 -0.33222592 -4.117797 -1.1074448 -0.57127 -3.874283 0.09473398 3.897405 -3.187316 1.9467964 -1.1360778 1.4711902 0.31784606 -3.078703 -0.07688838 5.243041 -5.050236 2.367838 -0.63986814 -3.0787165 -9.6157675 8.224747 1.4723558 6.2718945 -2.1026871 -3.976899 -1.290426 2.284229 -0.17485672 -0.54280657 6.629916 -0.037545234 6.4791317 -3.0021384 -0.5551824 -0.91318655 0.2791014 1.5794139 0.18328847 -1.92105 3.4214368 1.9638807 -4.183564 -2.0493224 1.8195233 -1.1778774 -9.534193 -2.6550684 4.7401075 2.5228167 2.3136234 -3.1575286 1.7977315 3.307284 -2.7641027 -0.92111474 -1.3577914 -2.1796362 9.695117 -6.821739 2.0881698 3.262342 5.5605564 8.198313 6.451658 0.48328975 -9.19037 -1.8096368 6.744855 -13.233488 9.121933 6.8414044 -3.6081276 6.346884 6.1096582 0.38304988 -9.139691 7.64293 14.697333 3.6114757 1.2359885 -5.210258 8.718062 10.624578 -6.87013 0.6921968 1.8529804 4.6965256 16.218506 -8.006834 -4.3350167 7.4379816 -10.859152 4.0099473 9.327718 0.10000387 -12.887103 1.8922261 -1.7442409 2.948443 10.9998665 5.0024233 11.5118885 -7.16938 -9.866153 2.334539 -4.958239 -5.0343084 5.539252 -3.7698874 16.509224 6.0348134 -5.6404786 -0.22324753 2.070144 5.375174 5.958768 -1.509223 0.5302274 -1.5228666 7.9451857 5.673133 -5.017198 -3.1604018 2.5535555 -0.58341557 -7.061035 -0.64462435 4.993742 -2.4742632 -2.9351983 -1.0390403 0.44189107 0.5279978 9.080945 3.7839622 0.09128708 1.3624794 -3.3891532 3.1897728 3.9714446 1.5081042 -0.08931329 -0.15517065 -0.18819657 -7.0191836 5.2288713 6.405754 1.7738391 -0.32557625 0.10022479 0.2846849 4.4259243 6.548977 -0.10225041 4.155616 -1.8887314 -3.4806247 1.5967885 3.0259528 -4.1698017 1.6618278 2.8722072 -5.286315 -0.48964775 -3.3651173 -4.0710325 2.9719086 -8.381319 -3.1794438 -2.2791913 -0.1274572 3.174131 0.012628771 1.5017343 4.4547954 1.9052147 -0.7263163 -2.3894074 0.5655679 6.873705 -0.06829482 -5.0348153 -2.2239156 -0.8389181 -4.6581736 -3.0711505 -1.5413363 4.066557 -0.75972414 1.9633869 -2.2318757 -3.108458 2.4793472 3.8916576 4.4454937 -2.6060152 1.133688 0.10307184 3.7067509 3.1948586 -11.050612 -2.6548052 -2.4299061 -3.2526512 -4.852255 -1.9936404 0.84548956 -2.3679585 -2.1942458 2.7976327 1.3695221 4.868198 0.31078783 0.6835588 -0.4730932 1.4148506 6.530071 11.886348 5.692061 1.4167868 -1.4589036 2.8375971 0.09662093 -3.3856838 -5.832505 -3.5647917 2.4619813 6.483069 -5.7215986 0.64217347 -3.144562 8.962243 1.1173921 4.52268 -0.33045927 11.781048 -1.865505 3.393205 -7.1554036 1.0547804 -1.8480809 5.2189984 4.918155	4-(indol-3-yl)butanoyl-beta-D-glucose is a beta-D-glucoside resulting from the formal condensation of 1-hydroxy group of beta-D-glucopyranose with the carboxy group of indole-3-butyric acid. It is a beta-D-glucoside, a monosaccharide derivative, an indolyl carbohydrate and an indolyl carboxylate ester. It derives from an indole-3-butyric acid.
91972270	1.763339 4.6050787 1.4879657 -3.4337895 -4.3749475 -6.5430813 -5.5499673 -0.78352606 -7.004689 4.6969824 8.804671 -10.151024 1.4432611 4.564091 -1.0493287 -0.52150655 0.242073 -0.41391978 -10.241111 4.41646 -7.6246634 -5.434656 -2.8389285 -6.7909575 -5.884164 5.511677 1.6479001 10.5388565 -1.9580326 -5.692748 1.7617325 -7.9581876 -5.0954237 5.3165708 9.46231 2.2739935 -4.2337236 5.5180197 -2.7132444 4.544457 -2.5017495 -4.395457 -1.7425246 -1.9113142 -4.2298617 -2.1199162 0.2596025 0.8744409 -0.62563825 6.885131 6.6528625 0.4336774 3.4177125 4.5805693 3.5650973 -0.9200461 2.379118 2.1884272 -3.803125 -3.2880378 -1.8724961 -7.638596 0.9960336 11.407738 0.8577654 -2.072763 5.922113 1.6058967 2.368483 -5.2311044 -0.68871534 3.308193 -5.7413545 -1.4720461 -0.25992098 -0.45550418 -4.9164643 6.0357943 1.2994137 3.3260221 -4.6832795 -0.46592653 -0.11318289 6.7975473 3.437332 -4.3607674 1.7323601 0.24905092 10.343155 -3.5387537 2.0668418 1.3581444 1.8389573 -1.0423757 -2.495566 7.033775 -1.6139109 3.105948 -0.8095893 -1.013519 3.577815 -0.6501769 -5.306826 -3.0421438 -0.8138763 1.0073268 -2.4677384 -0.1672831 -1.3693261 7.270965 -3.6928608 -6.431412 -8.682775 -1.6042746 3.7030697 0.41204137 -1.3951344 5.48181 6.2128344 4.654437 6.835842 2.046535 -3.3232281 0.8809132 5.5517826 -11.081243 9.119022 10.325267 -2.6118007 4.022601 9.540452 -1.76517 -7.2708073 4.993791 6.051378 -1.3401917 3.0823736 1.8660046 10.255939 0.8579321 -3.5960345 -1.4734541 -1.0012577 4.5840206 7.718385 -8.693404 0.17434293 4.6068964 -2.1291108 0.46676713 -3.1406832 0.45219725 -11.506421 0.77509993 2.0142653 -1.2378489 4.575453 4.96221 8.831374 -2.9620397 -9.992653 2.8959527 -2.6136417 -7.3208747 2.8346348 -1.7710963 6.850255 6.7672353 -5.154739 3.1447723 -0.90767187 9.747868 -1.0116413 1.7608557 -3.2426138 -1.4326081 8.469852 9.010579 -5.8299437 -8.923332 2.0106435 1.9456398 -5.141765 2.8191462 6.696717 -1.5017283 -2.0893447 0.8995923 5.092828 6.48644 2.0487194 7.8238845 1.0998789 -3.150122 1.8078421 2.5043554 3.5778792 2.9829924 1.9697866 0.5674756 0.8705654 1.465847 4.0776 3.4883816 3.5474992 -2.1105604 0.8797623 -1.3039885 1.4419591 0.63953733 1.9198196 -2.8045254 2.4874048 -2.451963 1.5803964 2.1152027 -2.536732 -3.490036 2.3311396 -2.5556002 -0.35862404 0.19949405 -3.7165172 4.167742 -11.363296 0.41676843 -4.8383627 1.1953607 -5.9976277 4.485113 4.1011143 1.7195026 -2.0114896 -2.6565576 5.4373546 -1.3532478 6.338813 -1.7659981 -4.9630036 -3.0105238 -2.2641277 0.09725403 2.3591826 -2.3889167 4.024503 0.5088344 -2.217557 -1.6577277 -4.139185 1.9197581 5.8891563 2.7850845 -1.5999503 4.0854897 0.8966546 -1.8485683 4.1707964 -2.7987335 -4.383266 0.6613758 2.6208584 -3.0995157 -1.8741788 -2.313869 0.73038614 3.3075964 2.9680483 -1.8627336 7.439338 -2.6884892 -0.6933381 -4.422246 -2.4541266 -0.54511595 6.165272 3.3991895 1.1086544 -1.8443625 2.9272232 -3.3548567 -5.9473825 1.4450235 -3.7091308 4.451955 8.841112 1.3518742 -1.1453104 -1.6682764 5.99386 2.5862937 5.558807 -0.54305893 8.208694 -7.504397 -1.3805709 -7.1778517 -2.2379355 -0.9301692 1.2172207 4.0819597	Methoxymycolate type-3 (IX') is the conjugate base of methoxymycolic acid type-3 (IX'). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
11461130	-1.8394837 0.9799563 -1.4222153 -3.4011815 -2.2587864 -3.280668 -5.593926 -0.028123252 -2.2925496 -0.50868994 5.9275184 -3.1395388 1.532428 2.6784084 -0.0560461 -0.9320153 4.3424163 0.40018862 -11.54291 3.6205873 -5.0428433 -2.5081367 1.3293134 -6.524364 -3.1247656 -1.5602936 0.78237665 7.646756 -1.577021 -4.4048247 0.035768226 -2.6104867 3.9507632 8.110504 2.5414357 5.1972003 3.9655385 0.6841319 0.4755375 0.38822362 -1.8777212 -0.7262751 -0.33169848 -6.1113033 -3.6436253 -3.1199825 6.798958 -3.982673 -1.2622913 3.9046865 6.4427795 2.2204018 4.755426 2.4095104 1.1909224 3.8788886 0.060914002 -2.1339035 -2.617239 -2.239225 -0.09313978 -1.5398879 3.547937 6.0306945 -2.3018289 1.665409 4.3897395 2.7400067 -0.8815535 3.1446736 -0.28937614 7.808969 -3.9858913 0.14706355 -3.7963614 1.0145197 -3.55473 1.5319349 6.3834195 7.4226294 -0.78761274 -0.69496596 -0.6257742 4.275135 0.13511579 -4.193847 1.2477382 1.2309108 8.563402 0.6689209 -2.3859324 -6.4694004 -0.18821639 4.432462 1.3324397 4.469227 0.27303004 3.4133055 -4.221644 2.4535198 3.0816987 -0.3066312 -1.4822742 -2.0927043 -0.15338612 -0.31100166 -2.737343 0.8206093 0.10157153 5.4262 -4.157432 -7.811225 -5.232736 -3.9598343 0.69439447 -1.464719 1.7934481 3.8833709 -0.6383966 3.9614615 1.2425926 -5.08508 -1.4936254 -1.3137522 2.6509666 -4.9765005 6.9909477 5.2311683 0.3964736 3.6555772 5.0817776 -3.008316 -7.902967 4.448329 4.336584 0.69327915 -2.9520748 -0.48161858 4.852666 1.8513939 -2.575941 -1.7127668 2.4408042 1.3553344 7.1693196 -11.427153 -4.7723894 4.2039537 -6.852214 -0.3676048 2.492878 -3.9207299 -6.2597847 4.2142406 1.8191837 -0.2645956 1.8383384 0.78886986 -0.76653045 -3.8460658 -0.004031606 -0.4959997 -3.542931 -3.2692864 -0.20488763 -3.6857214 10.810335 5.496988 -3.342314 -2.6946874 -2.3931465 3.3044767 4.5389647 -2.4605744 3.0954738 -6.203079 6.372515 1.2317892 -7.075403 -3.3165083 6.2871733 -0.49852145 -1.5410712 0.41416073 3.9382513 1.1566302 -5.947958 3.1892705 0.2370876 1.7448566 7.78577 1.641001 -0.49728632 -4.3190765 -0.11640329 -1.3590637 1.8877848 -2.9743326 1.2309146 -1.2728795 2.5583396 -4.949825 3.4131715 0.8946273 -1.774234 0.57994235 -1.3846438 -0.90888494 4.669562 -0.4414283 -0.6637916 5.7819433 1.4289597 1.6102448 4.3636694 3.5903194 -4.2091994 3.846037 0.70466447 2.4572942 5.1334405 -5.5432887 -3.7316425 -2.187979 -5.1141725 1.5061402 1.7563214 -3.922277 0.8093516 1.1256799 3.229152 8.454032 -0.60878575 -0.50250906 0.022009224 1.127969 0.17532293 1.3740743 -0.661151 0.8817208 2.3723948 -2.198851 1.4389068 0.7122315 -0.9603191 -0.1054768 3.416426 -0.2617252 -6.4461675 1.067372 1.9239388 5.813195 5.980334 0.1175285 -4.9863033 -1.5446445 3.4556231 -1.9488498 3.258114 -1.7163267 -1.0121176 1.6770681 -3.971114 0.50426435 -3.3559334 -1.6147946 1.8295119 2.1595762 3.8372145 0.056210354 2.5137277 -4.5577235 0.7565998 8.022605 10.163111 -6.439424 0.7866694 7.3260827 -2.5303383 -0.79567134 -8.959578 -4.353711 -7.2020674 5.1084785 3.649218 1.7767394 -0.3452379 -1.6406646 3.181767 0.13586779 5.760428 3.8785682 6.0226073 -6.6821265 1.1963551 -4.9245214 -0.097926095 5.9835954 1.7309659 1.4207085	2-cyano-N-[1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-cyano-3,3-dimethylbutanoic acid with the amino group of 1-(2,4-dichlorophenyl)ethylamine. It is a dichlorobenzene, a monocarboxylic acid amide and a nitrile.
72551426	4.686566 7.5365686 -3.2897484 -1.9719021 -8.646827 -8.411256 -7.928797 0.027739838 8.039396 11.357746 10.790555 -7.900924 -3.2392209 14.414087 4.2044005 -1.7549214 18.082308 -0.81626165 -18.79245 5.145902 -2.4980807 -21.341633 -13.225185 4.0120244 -9.957007 0.2102148 -0.35657525 16.54986 0.61986053 -11.578575 3.7757447 -3.9016104 -0.21496303 10.295456 14.333726 0.45258337 -1.3072906 8.278696 -7.014444 -3.8775442 -7.4441514 6.8964214 17.371748 -7.739624 -1.6940234 -6.2003565 1.7477733 -1.2596604 -4.6678004 5.412175 12.119489 -8.361643 10.04268 1.2644163 1.2728013 13.75607 -6.066742 8.031389 -2.206073 -0.9864518 13.6954155 -9.061485 -7.9155025 18.586857 -6.271086 -5.6958637 9.884566 10.840832 2.7577813 -3.2790728 -9.700369 -0.7368759 -10.0751095 0.8904275 7.878515 -4.437939 -3.6946778 16.27626 6.7926617 9.417439 -2.767532 -2.9232044 2.503456 12.135822 1.0293294 -9.888982 6.8204055 -6.749048 15.839055 -7.054078 6.726101 -0.87696576 -5.394776 -0.053738415 -7.3927402 7.4372187 3.3022935 5.479011 -8.013793 -5.3648667 0.50412786 -13.5210285 -13.216175 0.34586293 15.394807 8.009521 -4.4337487 -12.2046385 -6.348675 9.503963 -11.730446 4.9581604 6.2831335 -3.0969658 16.454054 -4.591843 -2.4198024 -3.3657985 9.46945 10.976136 3.4791903 2.054211 -9.021101 -3.2873511 13.819529 -17.448866 13.528175 5.9240327 -5.536899 12.489443 1.2086443 4.3274446 -13.068458 5.2727485 20.099428 6.317936 8.016413 3.428825 10.290139 14.17 -2.2058597 -1.6399263 -0.9327129 4.7806454 4.272719 -6.488731 -10.009413 5.868398 -7.621675 -7.1543393 -2.0858157 -1.9722649 -13.48167 4.0068727 4.5603843 -2.1149657 9.788404 4.090366 6.327801 -7.5999045 -6.536841 2.4181273 -7.7060933 -4.282431 -8.726152 -0.9898676 20.631912 6.339435 -16.187597 -9.731512 2.065919 10.065406 5.2651596 -1.7457228 -6.4012885 -4.6368947 2.1247473 8.708781 -1.7502853 7.900135 -9.023525 4.765714 -16.60326 -2.2895832 4.649458 0.8401698 -9.245208 6.165801 4.896219 0.39418495 9.285757 5.0445657 2.922722 -4.1704755 6.4959574 0.8715023 14.731538 -0.40697658 2.4392905 6.007133 1.813376 -1.5052451 3.0495389 14.72718 6.247965 5.554714 9.382841 -4.677687 5.98307 7.377798 2.752261 0.196429 -5.066369 -12.220798 3.6852145 2.5025256 0.89477104 -0.6752593 -1.5458316 2.0354197 5.9863772 -14.23606 -5.64489 0.41751966 -1.2112161 -12.213104 -1.737567 1.0435969 4.1877327 4.9655232 2.7729585 4.0546227 7.617974 -0.6177553 -0.07750432 2.7460716 2.5393343 1.0656453 -6.532013 -15.547655 -6.5263104 -3.856197 -13.533052 3.9573011 -4.9176626 -6.471856 -0.7814146 5.2130575 -7.9299254 -11.046816 7.2269783 2.547038 -5.3772225 4.723145 -0.53260344 10.237144 6.7054734 -4.843547 1.7653304 1.1361657 -10.604667 -2.145507 -5.536518 3.4939198 -6.372457 -8.804339 2.2684572 -2.6791723 6.1872497 -1.8673671 5.0103436 -5.187446 -6.6749167 12.4744215 12.906822 0.6576217 0.20131104 7.1178746 -4.230434 -5.4445457 -16.977442 -5.594475 -1.2074877 8.97982 3.1129165 -9.568262 -17.860048 1.1503508 15.554295 7.532188 5.1489215 -4.7899375 23.151346 4.430922 -5.657317 -18.16465 7.43719 -6.2820597 3.7370343 12.0733795	Physalin D is a physalin with antimalarial and antimycobacterial activities isolated from Physalis angulata. It has a role as an antimalarial, an antimycobacterial drug and an antineoplastic agent. It is a physalin, a lactone, an enone, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid, an organic heteroheptacyclic compound and a cyclic ether.
24892751	-1.2596452 12.234286 1.2876215 -10.473013 -2.1448371 -24.58288 1.4961678 7.5245085 8.462106 13.410365 8.326699 -11.953913 -2.443427 8.441898 7.8492184 -10.177988 9.222126 -7.827429 -35.36671 8.040422 -8.878734 -22.233953 -18.510418 -15.813476 -14.600681 0.674217 6.3727083 25.437832 -5.7503886 -14.067795 0.6564198 -2.2124128 4.4093876 13.208576 27.82782 7.5302696 -4.11832 16.938602 1.3645557 -0.5458901 -4.5285816 2.5898275 -3.594752 -9.430117 -16.357038 3.2664714 0.8845764 8.652735 -1.4582198 24.434013 18.54278 -7.7862086 18.545197 12.75824 23.007433 -6.342296 -5.618587 6.2091746 -6.9871974 -12.712087 9.560889 -15.102826 7.481101 20.360334 -11.058841 6.265068 9.099059 -1.6488066 9.836702 -5.4150896 6.557221 10.307895 -28.333012 8.198159 -4.0714498 -3.5534506 -26.857038 15.122913 4.6682835 -0.728507 -18.166641 -7.224314 -8.95979 7.752063 6.8768864 -4.6297545 13.497652 1.3789955 19.753508 -6.3686843 -4.0497274 3.9494395 11.185724 5.7872486 -5.2590346 -2.7325993 17.430079 0.5467284 6.6510415 -3.486867 16.382965 2.72593 -21.964525 -6.37139 0.02266179 6.661746 -3.830098 -1.3293028 8.465183 16.242476 -15.7163 5.3551173 -11.792613 -2.0406497 12.926673 -12.490314 -8.109289 9.417656 16.297285 21.071512 19.51504 6.4998136 -8.180113 2.4311576 9.684805 -35.60043 30.06234 21.259083 -13.7018 19.862389 10.524524 3.650011 -26.45835 25.409376 31.456646 -0.15166514 6.0793266 1.8426425 40.096134 22.691729 -14.269727 -1.1493263 -0.25441813 14.578847 30.478443 -35.808292 -9.298985 25.143345 -29.192509 4.6298695 4.1972513 3.57475 -29.567247 11.912961 4.448403 3.5873337 25.79267 26.278332 37.918312 -11.218682 -33.31038 4.5793357 -17.840477 -11.353466 9.482032 -5.9041185 30.836008 19.171738 -21.961668 2.8380985 14.312079 25.367067 8.511928 1.6379409 -10.596963 -6.9976306 32.310287 24.927479 -9.091736 -11.64204 -9.063127 2.4712543 -17.074863 0.51790017 12.029729 2.2073457 -1.8973292 -6.0764923 5.1805363 2.687478 9.54959 21.90259 7.707762 -0.5600065 1.006636 9.097215 10.447937 1.5787557 2.3757825 7.1503277 -5.788627 -2.6743383 12.812035 21.320763 5.1675143 -2.6346567 1.6250246 -3.0544024 5.014907 11.156671 -3.849888 -0.1795043 -7.027332 -12.138737 -1.8541458 7.0611696 -1.2182722 1.130157 17.090117 -5.570292 -4.852932 8.856962 -10.413583 14.691102 -19.538332 -3.9691932 -14.728173 7.768195 1.4007353 10.013644 0.66711926 6.968519 -5.2398853 -6.4404674 2.4601805 2.2845552 16.11621 -8.072405 -19.307142 -14.638563 -2.3255575 5.572788 1.7998121 -9.54751 8.5245495 4.6368623 -0.1588455 -8.054271 -6.6651573 6.2103167 8.398135 2.9492037 -1.8578709 7.2673397 6.175839 5.109265 5.407801 -21.750559 -8.656432 1.3466582 -7.0485477 -16.740917 -3.3972118 -3.154161 6.6441708 3.0261352 11.309705 9.356078 15.5196705 -7.617747 -4.007237 -1.9546024 8.217249 0.8613616 18.379671 21.190287 -4.307871 -9.094179 11.555225 6.8088293 -9.96409 6.3797326 -5.736367 -1.4099092 17.149673 -12.58744 -5.4185004 -5.7702546 21.781773 8.909576 16.587238 -4.728594 22.35437 -3.2105713 3.3183317 -24.257448 -3.3827229 3.6111636 12.140192 8.635977	N,N'-diacetylchitobiosyldiphosphodolichol is a diacetylchitobiosyldiphosphodolichol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a N,N'-diacetylchitobiosyldiphosphonatodolichol(2-).
10096575	4.595287 9.526902 -3.615789 -5.6492124 -5.473201 -8.210857 -11.309929 2.4017196 -2.233198 6.741083 15.679361 -10.438094 5.088031 15.438862 6.4540462 -5.432424 8.297785 -1.1934603 -14.175909 5.597883 -3.6649952 -8.135621 -3.8147807 -10.21854 -7.4026847 -2.8229754 2.0608068 18.96256 -4.3944407 -7.0366464 -0.20697916 -0.9988614 4.934478 6.1199822 9.133689 7.7518077 1.0413406 5.150893 1.7090673 -0.4413458 0.6891706 2.9834402 2.054952 -8.768218 1.6282355 -1.0411593 8.547565 -7.012951 -1.217215 1.9634966 12.618348 -4.103148 3.7621663 9.567495 0.08883047 0.48245838 -2.7420075 -4.148454 -4.118848 -3.0918512 3.2112386 -2.7377484 -4.1946125 7.334427 -2.2347662 2.8966308 3.60038 5.4860935 2.8099115 -3.13134 4.405541 -0.025359765 -7.0639176 -0.29620716 -3.0742648 -6.767355 -10.895141 13.620588 13.350315 6.3232956 -3.4242024 -7.4789057 -0.6672484 5.419315 2.4717977 -5.80615 -4.366674 -6.0831847 12.149938 -5.0935063 -3.3006918 -4.035471 4.341639 2.134593 -3.8446715 1.9052454 5.202704 -1.7897904 -4.245853 -0.7244042 2.0430083 -9.995856 -8.141326 -4.3384895 1.8478283 5.065271 0.04151673 -8.621878 5.753051 1.9837941 -6.941938 0.85331386 -9.319062 -5.2058225 5.174799 -6.5138664 -3.3342698 3.04279 5.036732 10.857006 7.1037655 -0.024175493 0.06789978 -5.5365286 11.378829 -15.078495 11.836511 6.312566 -5.147694 6.139063 2.6616633 -1.952456 -13.339107 4.9540625 9.859849 3.1941435 -0.6922596 -5.0084114 10.639924 12.707073 -0.700727 -0.9339038 -3.7534246 8.925322 11.675535 -14.705565 -3.963225 8.643783 -6.0758667 -2.092386 1.887543 -4.595517 -15.418027 4.6546626 2.5709991 -2.7134004 3.3430548 5.39099 6.574863 -9.404735 -9.839115 3.8104413 -2.6941316 -6.107456 7.5112514 -1.4119666 10.667529 13.439788 -9.916227 -4.628778 2.0821967 9.429303 5.7888274 0.102247566 -1.1352072 -3.1836748 10.822775 5.5146794 -5.0137963 2.1136725 4.5569077 -1.2422583 -13.733343 -4.74046 1.2630551 0.5653399 -12.50674 3.8741806 0.39054948 -1.1443201 7.8188367 4.614298 3.4234161 -2.898821 -2.7105222 0.3716018 8.887358 -5.8706303 1.8306364 2.2819922 -0.76734686 -4.863558 2.2467458 7.8536267 -0.03391005 -0.100190476 3.1602473 -5.9631944 8.635274 2.8180754 -4.301143 7.55871 3.9826436 -1.1422018 5.7676725 -1.067053 1.8117542 0.6401604 -0.03764717 -1.7116455 3.2921915 -4.6634426 -9.959502 -1.6064186 -7.240292 1.4153123 11.337811 -3.4192233 3.11921 -4.5128584 3.8210628 13.044396 3.937592 -5.011203 0.5324612 -1.379678 -7.28596 -0.7001524 -2.9377575 -5.3641605 0.32078743 -5.5824413 -5.701421 -0.99235505 -0.51119226 0.80026007 5.6045628 1.9933877 -8.533598 2.7701988 1.2034642 5.919398 6.913206 -2.1511228 -5.0648804 -2.6182895 7.8651223 -5.996366 -0.31288812 -10.361234 -1.381626 -8.266707 -6.433726 3.8543885 -9.464076 2.858272 1.2405341 3.492268 3.7173352 3.934179 2.1973882 -3.6875048 6.3130016 10.930748 8.45368 -3.0041049 5.938536 8.446088 2.9724312 -0.91018623 -18.347158 -0.36105368 -8.855548 8.132128 5.263849 -4.7467756 -0.10738967 0.5122262 7.9534154 3.7962162 6.919201 3.9346662 8.977842 -3.0929866 4.043415 -8.358153 2.2001147 1.1223524 1.3964839 6.170109	Spectinabilin is a polyketide that is deoxyspectinabilin in which the tetramethyldeca-tetraen-1-yl chain attached to the 4-pyranone moiety has undergone oxidation at position 1 and at the methyl group at position 3 to afford the corresponding tetrahydrofuranyl moiety. Produced by Streptomyces spectabilis, it exhibits antiviral and antimalarial activity. It has a role as a bacterial metabolite, an antiplasmodial drug, an antiviral agent and a nematicide. It is a member of 4-pyranones, a C-nitro compound, a polyketide, a member of oxolanes and a ketene acetal. It derives from a deoxyspectinabilin.
135422372	-3.4055917 6.869158 -10.652069 -2.7718291 2.6586692 -21.037416 -16.049635 6.6892123 -6.8482313 12.809689 18.9983 -21.371828 -0.9969955 12.639002 13.011597 -5.322665 1.7835951 -2.411118 -27.619778 8.145611 -15.487364 -6.953051 2.6260118 -9.806827 1.2749243 -5.7175713 -1.7228009 11.691598 -13.744458 -10.993051 -9.4366045 -1.7390946 3.0238984 9.69738 -4.190226 11.115088 -3.7504377 7.0815973 1.8929226 0.3221429 -5.3583875 0.890711 -1.4335225 -0.29882842 -4.600906 -1.0409697 21.035244 -13.034818 -10.841039 9.717396 12.800184 4.088616 9.915672 10.354749 -0.6361234 3.341206 -15.731698 -4.5081053 -12.561337 -3.8502417 8.420895 -1.2397416 -1.5983198 -5.3037367 -7.755636 5.1456175 6.356028 8.466979 -2.3954387 7.0475483 8.568217 -6.7643723 -3.6254597 2.3915026 -7.827756 -10.450157 -12.485261 12.029203 24.713951 19.572397 5.558756 -15.927741 -7.330295 5.281584 -3.5988343 -3.5336485 -5.3549647 4.365572 14.136603 -0.027992845 0.23598424 -9.472266 -10.7708 3.3032885 0.7127354 6.3070807 15.452667 -9.921404 -10.55654 6.487918 -11.993761 -2.0093765 -15.515865 0.5399219 8.715298 -2.7843447 -0.07380315 -11.863122 8.294689 1.1683751 -25.467316 1.8443354 -4.5351863 -6.1471543 13.328937 -0.9410763 5.489456 -0.5703702 -2.5083933 18.686169 10.6638975 -7.296827 -13.191845 -15.991914 17.230268 -3.618246 11.506822 9.86799 1.2373797 8.414154 6.3225245 -4.4859505 -7.9751754 5.7385793 3.873954 -0.48582816 3.0888329 -19.423124 4.0215197 10.297904 -8.645957 -5.1458054 -0.2640555 3.4380207 25.875265 -2.6083388 -8.34013 10.55543 -10.329562 -3.174737 19.834988 -14.8388195 -11.644779 -6.849706 -2.1951795 1.9787507 9.032839 -0.6356738 -1.3620377 -3.8308122 -0.7537702 -0.87911654 -12.763887 3.0710661 15.22307 -9.275283 17.654612 5.8263006 -10.0916195 -12.732655 7.871047 1.9723918 14.624196 -4.8783445 7.1524286 0.9697734 19.10824 5.673984 -9.774149 -1.2952191 10.069964 7.43469 -10.257201 -7.908863 5.257081 6.0782137 -12.028348 8.263599 1.7438147 -0.76315296 18.725863 4.972653 5.0461535 1.5360163 -18.996725 -6.8333964 8.697042 -0.51364 -4.5536036 -8.552114 -5.2285795 -30.163698 10.687364 10.480916 5.954166 6.186566 1.6974651 -3.4354622 18.101847 12.04571 -13.630557 18.46066 1.0076069 9.6576605 9.289245 1.9104966 0.9427573 5.2938275 -7.1793303 -7.806124 -2.288408 -20.532745 -12.413194 -4.3351564 -8.938306 -4.5167403 20.69804 -7.617085 9.0505 -8.438597 5.4494033 23.717607 1.2600553 1.8484794 -4.9308352 3.6653051 -5.409794 0.3535661 2.3599977 -3.6754353 5.745127 -16.490047 -5.9562507 3.3865309 -3.5319414 -1.9681374 18.183775 -3.741568 -4.173635 8.940159 -1.6691891 14.513905 12.648046 -1.7536784 -17.2508 -0.7590488 4.438253 -10.506419 5.299231 -12.1019335 5.793809 -11.324166 -2.4363704 9.334905 -12.677554 -4.0012608 -5.2246804 10.575721 0.8592443 14.571686 4.913594 -3.909449 3.4350398 26.964048 23.115915 -10.568673 12.300347 8.731447 9.696257 -2.5287356 -18.02389 -18.323374 -10.919427 13.293107 20.17876 -14.617604 16.811275 -2.8200934 11.296256 1.082857 11.86463 -2.4142148 15.313236 -6.1010585 5.4461174 -5.3634806 0.5813601 6.511572 10.963033 6.385437	4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of naphthalene blue black CS (acid form). It is a conjugate base of a naphthalene blue black CS (acid form).
11954131	-1.8987143 3.7145298 -4.5626097 -2.143234 1.7778478 -4.385033 -9.446146 0.16772358 1.6413519 -5.0223618 8.210387 -6.267051 -3.326525 8.047174 3.7124147 1.9862889 6.955612 -0.30614898 -14.99154 5.081405 -6.4973326 -6.2951717 3.1440616 -3.9678288 1.8348116 0.26840112 -2.6572115 8.254447 1.3212984 -2.1602607 -2.888069 -4.2155895 10.404418 7.098264 0.6192075 7.217775 2.143834 0.9061414 2.9598854 -2.3770347 -3.3179102 -4.8278804 -0.8544832 -10.27484 1.6289744 -1.6484262 8.01082 -8.783324 1.435496 4.859186 3.5202081 0.9450492 8.321823 5.7400804 2.177215 6.8273168 -8.644024 -3.589903 -6.8167224 -2.11538 -0.082092 0.784443 0.4260573 4.1819334 -1.192415 0.91854274 2.9253025 7.2911754 -2.2665672 5.463325 3.772258 2.7641683 0.08840799 -3.2478163 -2.6235764 -2.4397538 -0.20447506 8.566403 12.427891 9.246082 1.9092907 -4.9192843 -0.7314332 -1.1295836 -0.6646527 -1.0430672 -2.3964214 1.2586119 9.881762 -1.4038178 0.34125248 -5.3650284 -0.03361266 2.066037 -0.19268793 4.329099 -3.3910558 4.3095503 -6.24626 1.7410283 4.6190276 -5.051419 -9.014031 -2.0644245 3.4796958 1.1244961 0.5313101 -0.07477683 1.9502456 -1.0542507 -3.3636942 -3.5122778 -1.7877494 -2.7228029 4.5013204 -4.1058216 0.7762634 0.974239 0.28495455 5.5700893 4.9155564 -5.985453 -6.1667857 -3.0789902 5.2184477 -2.7742643 4.6563535 1.2266977 -3.7162492 0.9765186 2.110358 -1.9654304 -9.661894 7.1010647 10.5490465 5.1002526 -0.9213564 -4.2173395 3.5738668 6.458921 0.22088492 -3.6709552 -1.0627337 2.1371844 6.1731315 -8.658378 -3.3186688 4.449962 -7.5437403 -3.726984 6.2323933 -1.8353078 -10.481131 1.1796453 0.23752081 0.8245985 8.995073 -0.9573051 -5.927435 -5.5770326 0.08939486 -0.04283839 -4.8353267 -3.8410628 5.5548277 -6.172505 13.277461 4.8967695 -4.2482743 -3.06026 -3.682004 2.0431383 8.424566 -5.867772 2.9197197 -3.4099877 2.5975928 -5.8439083 -2.926971 1.9077978 3.538787 0.91104996 -5.583197 -4.8525968 5.1553426 0.19632283 -8.284919 5.273491 0.06913821 -0.5593208 8.248988 0.9903823 -1.0462563 0.0654681 -7.2390995 -2.7560642 2.6467729 -6.9979744 -3.4113069 -3.484437 4.6178703 -9.580676 4.229585 1.2950728 -0.14017206 0.26509085 -3.1755123 -2.129031 4.168266 -1.753706 -8.203009 8.706275 3.5099638 0.5260987 4.778074 -0.32793033 -1.8792089 0.52104235 -4.960864 -0.19021851 4.753813 -9.693558 -4.2023096 -1.948554 -1.3128296 -2.0201755 6.5613413 -12.681862 5.526353 -5.573206 7.352977 7.4804325 4.757131 1.1463397 -2.8248017 0.4281755 1.900285 1.1273414 -3.06071 4.925043 0.14365414 -10.141724 -2.9843252 4.390372 -1.5181172 -0.7058966 7.095189 2.1255624 -5.659247 -0.93349236 0.26819903 4.1807165 4.7449455 -3.541716 -5.595737 -4.2096796 5.6480465 -1.631932 4.7788277 -7.33936 1.0867128 -1.3256897 -2.0900292 6.1738224 -7.5645533 -1.6209229 -2.0561037 0.7423042 1.9964693 4.390112 6.3530545 -6.371093 1.3008955 11.277156 10.951813 -5.662197 3.2975836 7.992964 -3.122743 -1.0318521 -11.60435 -6.430717 -5.0963993 5.866305 1.6804584 0.18494652 3.2373598 -1.2635145 3.4791641 -2.9289505 0.729538 4.706094 2.7352462 -6.117204 6.4033303 0.49489748 3.1706398 5.278929 -0.44029883 0.8757393	7-hydroxy-1,2,3,6,8-pentachlorodibenzofuran is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 3 and chloro groups at positions 2, 4, 7, 8 and 9 respectively. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.
8479	-1.7223408 2.5686176 -2.4035015 -0.6479407 2.4551415 -6.681551 -3.89932 1.8865645 -1.6501863 2.1642318 3.5671673 -4.40978 -0.65160894 3.1052315 3.0897343 -2.201131 -0.06709424 -0.25537145 -6.5750103 2.4130678 -4.019642 -1.5630232 0.1367666 -2.7086914 1.0201119 -1.066617 -1.0241518 2.6283536 -3.0972478 -2.2198462 -1.801372 0.0019127913 1.086018 3.727427 -0.3330471 3.3189476 -0.07576751 2.2179666 0.17948109 -1.1748857 -1.1781563 1.1640847 2.3088002 0.157315 -3.3331864 -0.7489302 4.696213 -2.21573 -1.8208939 3.5126967 2.4556484 1.8880243 2.8204575 1.6663052 -2.029111 1.615212 -3.6103272 -1.5817932 -2.823046 -1.8197693 1.4697857 0.1821414 0.28281367 -0.7415515 -3.3670554 1.3572396 0.3563711 1.1839111 -0.84825695 2.3494904 1.9186702 -0.19680497 -0.28768718 0.38286597 -1.2809963 -1.6921601 -3.226952 4.2002816 5.102911 4.961782 2.4168344 -2.9844117 -0.11782029 1.0169697 -1.0923008 -0.94686633 -1.2647212 0.68492925 3.4944863 -0.825178 -0.35442656 -3.83793 -1.9651644 1.1858333 0.60147524 0.75455594 2.974987 -2.017582 -3.87822 1.0347854 -3.6691966 -0.52658 -3.9540045 0.43054783 2.5011086 0.29329264 -0.68394 -2.3615704 2.0900216 0.58468634 -6.11932 -1.3738133 -0.5090418 -2.5637362 3.8222208 -0.5655212 3.3034112 1.3738673 -0.8050515 5.2049584 1.72733 -1.0662346 -4.02609 -3.1669412 4.079828 -1.0998297 3.6461241 1.3245248 -0.03451012 1.7245451 2.700396 0.045399778 -2.020825 1.9452422 2.4288952 0.6177115 0.8302014 -2.9799123 0.8432107 2.0757263 -1.395638 -0.7102244 0.69166404 0.4217505 6.767785 -1.1717086 -2.5854697 2.6854987 -2.9356158 0.14738324 6.2110724 -4.4062 -2.5504394 -0.96578074 -1.8818536 0.75654435 2.3944252 -0.75445235 0.66224456 -2.501243 0.77393234 -1.2083824 -3.5730271 0.67065424 3.0228677 -1.884247 5.7961 1.4438579 -2.274536 -2.606592 1.8230529 -0.50135696 4.150011 -0.67151433 1.7010164 -0.07392698 4.21439 1.0890977 -1.8756886 0.06807844 2.47604 1.7336454 -2.5879636 -1.3328949 2.4586089 2.0158763 -2.3780458 0.7667009 0.7557874 -0.13221602 5.09741 0.42588115 1.284924 0.5648359 -3.0069056 -1.6328574 2.6153333 -0.11338535 -0.9551616 -1.7762524 -0.95098025 -7.589506 2.608807 2.3441048 1.6484739 2.0794322 0.2514199 -0.9672486 4.519369 3.29969 -2.276865 4.518391 0.23118478 2.4424849 2.6747444 1.3683585 -0.26828098 1.2165507 -1.986536 -2.7843566 -0.5437703 -5.5693293 -4.575123 -0.14274721 -2.4860127 -1.682847 2.761992 -0.2936648 2.2694452 -0.93796444 1.1165631 6.624772 0.4870014 0.10796127 -1.5477188 0.812121 0.4658991 0.26777893 -0.38908476 -1.1117806 0.378937 -2.432625 -1.3681614 1.2262588 -2.2396848 -1.5190846 3.7130656 -1.9330977 -1.8528271 0.9097829 0.25538453 3.8249671 2.2838833 0.39895707 -3.1013238 0.1716999 1.3558949 -2.2154589 0.03282842 -3.1412344 0.2887685 -1.6598393 -1.061012 3.0553732 -2.1932933 -2.448738 -0.37951636 2.1714308 -0.40237036 3.9004438 0.909636 -0.4081723 0.2005671 4.542569 6.069148 -2.2887592 2.126344 1.1671257 1.9513723 -0.94649315 -3.6842015 -4.107028 -1.0794672 4.8093343 3.8298807 -3.723368 3.9656587 -0.57461166 3.5346224 -0.30636334 3.2773557 -1.6025218 4.1039624 -1.720385 0.047671273 -2.1282988 0.64986336 0.7527792 1.864198 1.5229226	4-aminobenzenesulfonic acid is an aminobenzenesulfonic acid that is aniline sulfonated at the para-position. It has a role as a xenobiotic metabolite, a xenobiotic, an environmental contaminant and an allergen. It is a conjugate acid of a 4-aminobenzenesulfonate.
71772400	1.8675647 3.4430003 1.9811091 -6.518264 2.2696476 -6.336199 -3.258975 3.355649 -5.9989176 4.1714587 7.460092 -7.5708437 2.471044 1.3893517 -0.61681587 -4.8055987 -0.77455163 3.8423011 -11.862668 1.0508919 -4.0351944 -5.609101 0.46677876 -9.174256 -3.8150058 6.3914824 0.4498125 11.1357355 -4.4485145 -8.587658 -0.5791627 -7.128256 -2.4112644 4.7322125 7.85448 6.644667 -3.5221481 13.496636 0.10481584 8.53231 -2.870516 -6.993277 -2.1286848 -2.2669075 -11.113861 1.9351902 0.68347776 0.971125 -0.756142 3.73463 7.9271803 2.1898236 7.594114 3.0081642 5.9797854 -6.1779547 2.1567068 -0.94730663 -1.0379789 -4.2366133 0.04030852 -9.443389 1.9360591 10.234078 2.4453468 2.6061273 1.5598725 -1.0130267 5.0729527 -5.245277 0.7815758 1.375594 -6.497106 4.4482293 -1.9231269 1.8209157 -5.0701222 4.7711806 2.370206 4.3100424 -5.2062793 -1.0051819 -0.84148246 6.9788723 2.3467014 -1.4121484 2.4729872 3.3161137 9.604874 -4.1650457 -0.49463385 4.4842033 6.316465 -0.9725715 -2.0530138 1.0860142 3.066081 0.7596939 3.8548298 4.181392 4.408537 1.8327934 -3.480755 -1.6692617 -10.580939 3.4862847 -0.33473045 -3.1094732 4.3951335 9.4626 -6.4960895 1.8091741 -10.835497 -2.11674 1.9708431 4.4531755 -1.3008523 4.91487 5.0338707 7.0309443 11.841085 0.053737663 -2.5191798 -0.35171947 3.3985205 -18.43987 9.989432 13.955232 -0.74897575 7.787239 10.42771 -6.8402405 -5.1271014 3.3149204 6.105685 -0.61005336 3.035175 1.3267969 14.371553 1.7930723 -6.380953 1.6081725 0.5384687 4.46917 11.1673155 -14.000816 -1.6663433 8.890844 -7.640466 0.43769437 1.7208369 -0.7320601 -11.99151 2.2242622 -3.7385998 3.813931 3.7556634 8.751702 14.918275 -1.9123684 -10.330608 6.228064 -3.9547436 -8.242401 6.990399 -2.384459 3.9356074 10.511437 -3.746572 7.5698023 5.286901 9.833981 -0.15192012 5.1376643 -0.76037014 0.48698455 15.037729 4.6176114 -9.633986 -11.123913 3.5063403 1.7779125 -5.2814307 -2.580101 6.9985538 3.2395356 -7.5880203 2.7973576 3.6405892 7.990157 6.6272306 14.609666 -0.62569374 -2.4702554 -0.29280576 1.075011 2.9269965 6.942735 4.5271854 1.3576491 -5.8929477 -0.5830574 2.9448166 1.6936711 3.2274072 -3.7759423 2.126169 -0.7836298 3.4275017 2.065603 -4.727827 0.2626945 3.1973786 -7.097843 0.39203206 -0.77833164 -4.481477 -1.8618133 8.595632 -2.6126542 -2.522538 7.898089 -5.761939 4.0808697 -15.706132 0.83232284 -5.2172637 0.8479888 -4.456214 4.6398954 5.345943 3.7142017 -4.704498 -6.8337607 4.703955 1.4945416 11.042234 -1.8075489 -5.974316 -1.0863496 -1.3481776 0.12068718 2.8430834 -2.6145833 2.6606565 1.6209298 -0.055811554 0.63023174 -3.9887612 6.298809 5.818266 2.8423185 -1.3055066 1.5658375 1.558058 -2.1286254 7.9609623 -4.271404 -4.946061 -4.964827 4.514622 -6.524653 -0.9642037 -4.780953 6.62303 2.7062626 1.8815492 -5.2822723 7.834946 -2.700062 -5.690962 -2.352414 4.591635 5.832491 2.5018632 8.731757 -1.6156609 -2.5539854 4.0913095 -6.6275225 -5.627239 0.7548728 -3.150411 -0.41202512 6.8904786 5.078041 3.9547765 -3.987041 4.684601 2.8251097 10.2850895 4.2758703 5.877235 -3.2609303 3.7414613 -8.409305 1.3200033 3.6797252 4.282689 4.9577203	(5E)-tetradecenoyl-L-carnitine is an O-tetradecenoyl-L-carnitine obtained by formal condensation of the carboxy group of (5E)-tetradecenoic acid with the hydroxy group of L-carnitine. It has a role as a rat metabolite.
15788	-1.4582047 6.3664975 -2.085699 -3.4052684 3.0911777 -7.4514017 -9.317131 1.7425175 -1.5166173 -1.8454803 8.940754 -6.5117035 -0.29139978 5.08751 2.4499948 1.2871207 -0.3441895 -0.3413862 -11.149719 5.67643 -7.2114606 -4.680989 1.4599051 -6.1970816 -1.201388 -0.27065894 -2.5060563 6.422925 -0.8153258 -3.4036844 -2.6762838 -3.3778331 6.79845 4.537503 -1.5673028 6.9600244 1.9950578 2.7431233 1.4558139 -0.40982082 -4.334876 -1.5181379 0.89611536 -5.7377796 -0.21260399 -3.071297 8.370002 -7.410105 -1.6703109 2.300651 6.7275577 0.46120697 6.705349 4.0015655 1.6150405 2.055681 -4.330608 -3.1672955 -7.6737432 0.10457557 -0.11329499 1.7593505 -0.42342567 2.1860774 -0.17616159 2.374856 2.7671278 3.240736 -1.4915708 3.7195415 2.3725126 2.7892537 1.3460096 0.5342277 -3.4664733 -2.7604043 -1.3191912 6.022029 10.505985 5.3792415 2.5766237 -5.769534 -0.97719413 -2.5476477 0.051711828 -2.9085507 -1.4290881 1.2929027 8.334209 1.0620883 -1.4168372 -6.1207824 0.28300568 2.8942792 0.5719831 3.0668523 0.08769208 0.04786016 -6.617837 1.2280471 0.9977733 -1.9680175 -6.199648 -2.657341 0.43149698 1.0235841 0.4307359 -4.288729 2.9503489 1.6561929 -4.072304 -5.72104 -2.895787 -2.182841 3.2366297 -3.2013788 0.37091187 1.1061529 -0.81912446 3.5902338 3.9026783 -5.102478 -5.740057 -4.8258867 6.7807155 -3.6778007 4.8770256 3.9641254 -1.0576355 -0.06990841 1.3456748 -3.5661376 -7.9197216 4.938683 5.358178 5.2455273 -0.24757752 -5.8614354 2.9597743 2.6841125 1.620336 -0.48578462 -0.5756312 1.5849705 8.689493 -8.163825 -1.8422418 5.4111257 -5.05393 -0.11123045 7.134152 -3.5288012 -7.7007737 -1.065763 1.7702663 1.1407686 6.6700387 -0.9834006 -3.0054035 -3.9928067 -0.6687787 -1.0837593 -6.0845265 -1.182489 4.152949 -4.8440204 11.444143 5.422721 -5.4688487 -4.6074677 -0.03373682 -0.14989746 7.8044477 -5.2788587 5.695709 -4.935279 5.9026833 -2.8883846 -5.092913 1.7292356 4.262847 1.8195399 -5.7192287 -3.8264296 4.2167325 1.7350279 -8.288681 4.0624275 -1.5883536 -0.94545037 8.824258 0.6502763 -1.2248795 -2.5232556 -8.000507 -2.9664767 3.0027897 -3.70109 -2.7474935 -2.678133 0.67674285 -9.435952 4.7044683 1.7077016 1.112455 0.20974812 -2.1875048 -1.8963195 4.6621575 1.8789955 -6.4735456 7.862718 2.4877195 2.9616187 5.093092 -0.33426398 -2.752526 0.71602535 -3.0145478 -1.3240441 5.4203258 -9.745778 -6.8253307 -3.5122533 -3.2584968 -1.0904868 9.513328 -9.260371 3.464274 -5.0740514 3.9143414 10.096574 3.875857 -0.7985426 -1.6137381 0.80158997 -1.5132465 2.071053 -0.26029062 3.9489458 1.0375801 -7.1008186 -1.7359679 3.4905968 -1.501972 -1.956148 7.186974 1.2354268 -6.3507457 1.6241584 -0.93189913 6.7258887 6.586654 -4.167195 -7.8495655 -3.8198326 4.5685835 -3.2842805 2.430763 -7.1783 0.45343918 -0.98243237 -2.2331643 4.768389 -7.1124697 -2.785957 -2.7359366 2.0177126 1.7645925 4.905282 3.9818268 -3.3636146 2.8620946 9.369229 12.8641615 -6.0579233 5.31949 5.6461716 -0.24001625 -0.40537706 -9.914559 -7.9052277 -6.05314 6.0957417 2.8968382 -0.08412628 4.400238 -2.220737 2.677438 -2.212616 3.6365132 5.073957 3.9044006 -5.8307304 7.06901 0.18244553 0.83149695 3.1896327 0.36903602 2.8785207	Chlornitrofen is an aromatic ether, a member of chlorobenzenes and a C-nitro compound. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide.
5282411	4.2929106 9.436619 -1.6524553 -3.5792215 -1.4738488 -7.743565 -5.476188 3.0787337 -2.7066336 5.9589043 4.0423193 -5.147606 -0.23437467 5.7305317 0.82152236 -0.9751807 5.9148817 1.7952077 -12.364847 5.531207 -4.8360906 -7.253966 -3.9480734 -8.148112 -6.840904 5.064575 3.3834898 10.896401 -2.641307 -5.1610136 0.7065438 -3.4435833 0.31118438 7.832298 11.307227 3.2923357 -1.1739002 7.658336 -3.5885584 1.3985002 -3.1789427 -1.8224621 2.90202 0.53569293 -6.63888 -1.29486 0.56706357 1.0890578 -1.0283155 6.087107 5.9388595 -0.2367616 6.863496 3.3162065 3.3112378 -1.6901149 0.3323409 1.7919877 -0.09767367 -3.2934391 1.9789693 -8.190277 -0.28627664 11.424079 0.5667722 -2.3292546 2.1113129 1.6335402 2.9228373 -5.8111243 1.5872967 2.503389 -5.072243 2.4084349 1.2896241 -0.78999484 -5.6071634 8.189163 3.232267 2.0165193 -5.675604 -2.0525484 2.3398144 6.3974037 2.0693624 -4.710256 1.0290823 -1.0289927 10.123254 -5.7688084 2.5798845 2.2643325 3.6202805 -0.18928504 -1.6647166 1.5502039 -0.5914032 -1.2088782 0.6866689 -0.21920967 4.241702 -1.6834251 -7.2643323 -3.0158203 0.79932755 5.778224 -3.6836493 0.7869882 -0.19265243 6.2247715 -5.7019796 0.08577006 -4.1079526 -2.4960227 3.243603 -3.517469 -3.9263487 4.7875457 5.945304 7.333596 7.477286 2.637828 -3.745312 -1.024764 5.9796715 -12.988828 8.877018 8.145273 -6.4102674 6.3409348 7.008531 -1.5848207 -6.794628 3.2191691 9.771895 -1.7322837 3.3053107 2.3856056 9.807369 4.3266134 -2.578346 1.1464936 1.5155253 6.084126 7.3998866 -8.928876 -4.5350823 8.188258 -7.503944 2.0616882 1.1971099 -1.7052695 -9.324053 3.3465664 -0.91587466 -0.30986968 6.2191334 8.090486 10.232194 -3.5807462 -12.0252495 2.918806 -3.1785233 -4.8970423 1.3690641 -1.1212306 9.417988 7.3702235 -5.3931274 2.5196545 0.18361577 7.5109105 1.177111 0.8554408 -2.1935754 0.69194967 9.14089 6.39876 -4.785441 -2.6379364 0.5862031 1.2638148 -8.724631 0.7745282 6.347884 2.0599008 -2.268028 -3.3961327 4.434325 5.0514655 4.1667156 9.018292 0.36901253 -2.2405612 0.8920708 4.98921 4.870076 3.0566607 4.5569663 2.520927 0.7686777 -0.44126213 2.895035 4.0688624 3.7983317 -1.9806156 -0.03883587 -4.065045 2.33629 0.81780124 0.9613391 1.2412097 1.8806424 -7.9858394 1.9016058 1.0877128 -1.3536445 -5.0077963 3.610058 -4.215728 -0.45906454 1.1846286 -3.0142415 5.470465 -10.180431 -0.7033676 -6.6833243 1.6597451 -2.5363483 4.120494 3.2138271 -0.31538233 1.7601227 -1.6081696 1.8036795 -0.47633308 7.2938585 -0.030036997 -5.3524756 -5.4170775 -2.965222 -3.959105 -0.4588918 -1.6673155 3.5363324 1.2691659 -0.758025 -1.4948668 -3.7373984 1.236681 7.2711754 1.6486135 -1.7735136 3.8812513 3.005106 -1.2920945 8.266961 -5.0286164 -6.816543 -1.9734455 0.44121745 -3.8028686 -3.4398074 -3.382832 -0.011675924 0.8329426 5.426739 -4.69419 6.950326 -1.3662931 -2.888665 -1.1335723 0.24019673 1.6394835 4.729999 7.213399 -0.9595157 -2.1492121 2.6180363 -3.6597881 -7.5471554 0.61871624 -0.2007101 1.874872 5.567972 -1.4745623 -4.70174 -2.651799 8.393765 4.4554152 3.6642828 -1.4353518 9.592838 -2.1639574 0.6550516 -7.778499 3.8116107 -1.4138143 3.6119561 3.9270265	Prostaglandin I2 is a prostaglandins I. It has a role as a mouse metabolite. It is a conjugate acid of a prostaglandin I2(1-).
5460220	0.80992156 5.4942102 -0.52118427 -2.6681206 -2.5351162 -7.2522883 -4.08441 2.491621 -5.281216 4.070395 5.2677293 -3.2790527 3.1980155 0.8782053 2.6883023 -3.2756586 3.5017066 0.6532185 -7.0227356 3.9883437 -2.2306485 -2.6901932 -0.38092017 -6.2021284 -2.3474972 -0.40995583 2.1519067 6.319742 -2.1536589 -6.0758266 -3.496458 -1.2333881 1.2783167 3.194426 3.1716442 4.6327133 2.966841 1.5282733 2.0406158 3.5159338 -2.1561995 2.108209 1.6521472 -1.7086288 -3.0373588 0.95570433 2.809847 -1.7256327 -2.8370621 -0.14490548 6.1770773 1.5173032 0.91378874 2.584904 -0.23137757 0.014857873 -2.6531308 -1.8720167 -1.1180482 -0.7772895 1.8743122 -1.0510278 -0.21533734 2.6146379 -2.771448 3.671753 0.6286814 0.47982952 1.6380558 -0.66559577 3.2251363 3.6830885 -4.765404 -0.14797089 -2.6258543 -2.0826805 -5.2017784 2.952921 2.3432176 5.1463823 -0.51972735 -2.7057695 0.53703237 3.0770879 -0.4059288 -2.8671536 -2.4071891 -1.8453537 3.390896 0.2823222 0.25457814 -2.972462 1.8297136 3.175203 -0.39929554 0.20120221 0.18333024 -2.810771 -5.937565 -1.0339657 0.40722054 -2.0778825 -3.7555604 -2.7646885 0.7241783 1.0809618 -1.6741282 -1.9197727 1.0515757 1.5693108 0.530828 -2.267724 -5.312268 -3.3323853 1.8639 -2.1948438 1.1217473 4.200903 1.0273646 4.765538 1.1761873 -1.8832098 0.53252316 -1.3732264 4.075159 -4.7502613 4.029642 4.881064 -1.2693614 1.4369559 3.1805599 -0.07307999 -6.507922 2.3940663 4.3059673 0.95907927 -2.113188 -3.7340965 4.7925262 3.3957374 -0.61444455 1.052989 0.41935188 3.5959013 7.396199 -7.969942 -2.9324312 2.267386 -2.3261437 0.7978527 3.0730598 -3.8282177 -6.7835517 2.0574968 1.8470154 -0.3837104 2.282568 1.2274473 3.7526011 -4.422264 -4.1221905 1.6843944 0.18079844 -1.8143747 2.454818 -2.4708536 7.819538 5.1462493 -3.7989838 -1.6484365 -0.9595354 1.5676346 3.2207258 1.747834 1.2470598 -1.1323842 5.4233675 1.7260933 -3.4621453 -1.7193472 5.837448 -1.6713927 -6.5234346 -0.63090205 2.0456407 1.5903562 -7.3648024 1.3639518 -1.5733277 0.13530782 5.6026607 1.3928611 2.1358304 -2.6397357 -1.5070025 1.3157125 6.992187 0.08924578 1.6111641 0.1251519 -0.9361076 -3.3943434 0.6727203 3.0069833 -0.974067 -1.2297076 3.368493 -2.8478458 5.083807 1.5072695 0.12518387 5.311008 2.9280133 -1.0871937 6.3082595 -0.9483391 -2.6217022 -1.5310284 2.8344421 -0.9861445 1.5385125 0.34462178 -5.1487904 0.25910068 -6.020812 2.5481088 0.8431629 1.4970258 0.06747265 0.8510662 1.7788076 5.7338376 0.28269017 -1.2753389 -0.86032826 -1.1286439 -1.8969443 -1.8621902 -2.638197 -3.3557992 -1.2221472 -1.5590674 -2.6858306 -0.19134971 -1.6693753 -1.9311452 0.016330898 0.30615616 -4.734909 1.9835029 3.5309885 3.9479218 1.1157103 0.1311756 -1.7935297 -0.81880975 4.030268 -1.1889377 -0.3726628 -4.3714976 -0.8282257 -3.753331 -4.0355124 -0.40376723 -3.961221 0.23880029 2.6701915 0.49774 1.6439931 -0.009489916 -1.0794976 -0.33254355 2.2603047 5.256298 2.6197054 -0.48143297 -0.12086429 3.4808598 -0.6558042 -0.61863375 -5.6890316 0.53142524 -1.203868 2.0318456 0.8106504 -0.6703615 2.4875352 0.2848543 2.4418964 1.4911816 3.7779782 0.22912267 2.082212 -1.3064227 0.24515675 -1.7694283 0.7955751 0.5370985 3.5891325 3.543016	2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid is penta-2,4-dienoic acid in which the hydrogen at position 2 is substituted by hydroxy and one of the hydrogens at position 5 is substituted by a benzoyl group. It is a metabolic product of biphenyl from Pseudomonas putida. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid, an enone, an enol, an aromatic ketone and an alpha,beta-unsaturated monocarboxylic acid. It derives from a sorbic acid. It is a conjugate acid of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate. It is a tautomer of a 2,6-dioxo-6-phenylhexa-3-enoic acid.
56659899	6.8055263 4.793716 -0.96593356 -4.3397245 -7.7909093 -5.671561 -6.448571 -1.4235313 3.9012644 10.251749 11.045224 -10.013502 -3.7477684 13.502615 3.9183362 0.8201049 15.708593 -4.3878956 -12.102101 6.8956914 -6.024845 -15.6354885 -11.59228 0.684824 -11.564617 3.0458224 -0.40926152 19.103474 -0.10311003 -10.079768 4.8207645 0.6755921 -3.2557535 9.114983 14.984073 -0.24958478 -1.802739 6.5779877 -8.259406 0.10498044 -9.019111 6.1274767 18.214245 -3.9799278 -3.3210788 -3.278655 2.905067 -1.1585991 -3.453559 6.525074 8.937577 -8.350132 6.3591394 -0.4744401 2.5113115 12.928104 0.8470997 11.1095 -1.7399606 -1.4493675 9.957765 -11.249256 -3.4897447 19.3019 -6.9430146 -5.5508375 5.6118965 6.2372975 2.5706677 -5.453251 -9.018745 2.4181786 -11.240202 -2.0200536 6.2163396 -5.311431 -1.6169828 13.236462 4.788881 7.5073915 -4.8274717 -1.1486559 -1.4828681 11.152422 3.989324 -8.985879 4.7512026 -6.6700106 14.761115 -4.4661465 4.888961 -2.521412 -5.816868 3.036217 -2.8129776 8.351195 -0.4645291 4.816117 -8.619497 -4.1112785 2.2800574 -13.30984 -7.991771 1.9105202 8.51608 7.0048194 -9.530825 -10.8410225 -6.3331127 10.894552 -10.4133005 5.0685697 4.3753586 -1.0056642 10.894543 -6.8499045 -0.78734314 -1.0699866 7.868326 10.739407 3.5769243 5.8135166 -4.407986 -1.699965 10.970482 -15.233652 11.834315 6.0319676 -5.5302863 9.047179 1.9458799 2.3561492 -14.260556 3.1810157 11.820288 5.5087852 4.3862095 3.802122 13.300466 9.580102 -7.265642 0.21052662 0.425647 5.305568 1.7675152 -10.919551 -8.820193 6.125731 -5.8926463 -1.2207153 -7.096086 -3.0715003 -8.733436 4.8496923 7.9642124 -1.8505617 6.1209364 6.108903 9.35767 -6.3646927 -6.519624 1.3620517 -6.5979896 -5.289397 -15.289178 -0.44049442 14.005572 3.508363 -8.462898 -5.957107 1.4043893 8.765716 0.9741448 0.83998066 -4.934657 -4.6190515 -0.8329993 9.8494215 -4.165805 0.9706217 -6.3632116 5.3005676 -10.700789 0.6589928 7.581115 1.5000588 -6.8939724 2.7609644 3.018702 2.8135006 10.440997 6.681683 5.2974515 -8.248156 6.4025774 0.3183756 9.862545 -1.3201915 3.4100966 4.6351194 3.921049 4.3410087 6.438607 12.5636215 4.597037 5.3119082 8.1831 -1.0333809 3.756091 7.624102 2.1205852 -3.194036 -10.0366 -9.29885 3.1151328 3.454093 1.2180796 -2.4815938 0.52944076 3.44248 7.105603 -7.233305 -6.7301674 -0.5503727 0.38508743 -10.618005 -4.740612 3.9583304 0.59349144 9.829538 -1.0001882 1.6437054 4.1758657 -4.08561 3.9261715 4.046958 3.7102394 0.67027223 -4.6859217 -13.672706 -6.937088 1.3475908 -6.3638253 3.285226 -6.4131556 -2.7775614 -2.1014023 7.7303143 -6.1626987 -8.226589 3.1866941 1.8910489 -3.3798544 3.2783842 0.028702915 11.041914 6.36077 -4.7118754 3.1563828 1.7696009 -10.860456 2.153363 -6.834797 0.5723579 -4.6314783 -6.5934234 4.0764456 -1.5235529 7.0597596 -3.8946002 1.4805089 -3.2882175 -6.127783 12.073664 10.846962 -1.9371805 -2.170285 3.5978513 -3.989663 -6.8834295 -14.236401 -3.1139195 0.16889103 3.027543 -0.33347118 -7.880283 -16.37677 0.05915257 12.584271 5.838642 8.014347 -3.0835576 18.589897 2.1097126 -7.095742 -17.920769 0.58647007 -4.8871913 3.5630412 8.936575	Dysolenticin E is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic hemiketal and a tirucallane triterpenoid.
45266525	0.6434557 2.312391 -0.1328949 -2.6827903 0.009526767 -3.2982466 -0.57089484 2.6801164 -2.493134 1.4883307 2.2614756 -4.997582 0.6355491 -1.0833939 -1.0652955 -1.5879877 -0.5721853 0.9614358 -5.1362214 0.898405 -3.4022286 -3.4450698 -0.036384344 -5.6943016 -1.4877412 2.4328015 0.9060107 2.8634722 -2.6643252 -3.0200195 0.18359895 -2.3234627 -0.09964199 3.373805 2.6286945 3.3346896 -1.8637462 4.9437904 -0.8564808 4.291948 -1.605637 -2.611022 -0.24198896 -1.1160661 -4.389804 0.5169581 -0.86487716 1.4998611 -0.553387 3.5120234 2.962938 1.9218628 1.75188 2.911933 2.3194818 -1.6464397 1.1247727 -0.06876817 0.42683145 -1.442275 -0.9851396 -5.0376587 1.915007 5.665988 1.2195052 1.203713 0.94006157 -0.635635 0.79328585 -0.18692705 0.71617436 0.21687248 -2.6542165 1.7950585 -1.2653459 -0.26180992 -0.9124471 2.1478746 0.6374131 1.024973 -3.31452 -1.2958573 0.3153295 3.0981054 1.3213778 -1.8619505 0.9722303 1.7831233 5.3515396 -1.4904745 1.1190907 1.5816543 1.3608437 0.35520187 0.5638311 0.9623775 0.37059814 -0.43177986 0.6560631 2.2952225 2.3661716 1.7631752 -2.747176 -1.6769422 -2.5998492 1.6106821 -1.1425155 1.8264656 0.36587545 3.349792 -2.231346 0.57363725 -3.2267091 -0.584938 0.2544724 -0.9413645 -0.2627502 2.6430967 2.8293853 4.1034245 3.8807647 2.0250487 -3.3393164 -0.98040944 0.9769831 -4.575155 3.5963302 5.192864 -0.47399485 1.6242821 5.119749 -1.1405649 -3.0782058 2.2424707 3.8353903 -0.4923432 0.86185724 0.97831804 7.2051516 -0.38584232 -2.8651304 0.56291944 -0.19189826 2.891966 5.4584756 -6.877729 -2.2379441 3.53785 -2.5052028 1.3916458 0.64653176 -0.48696727 -4.0741568 1.7270769 -0.88912463 1.2373604 3.9863713 4.09454 5.4513617 -0.12223873 -4.5737267 1.1076916 -2.0064213 -3.2301452 2.422414 -0.41873232 4.3846264 3.1935012 -2.5041394 2.2874238 1.1745993 5.0679693 0.12400161 0.55789906 -1.3911277 -0.37013447 6.9169497 3.8721755 -5.420911 -6.4853425 1.2013639 -0.47284192 -3.7268043 1.4508938 3.828243 2.0821438 -1.5510858 0.0547899 2.7272747 3.671549 1.8972541 5.6073046 -0.40352896 -1.1675487 -0.09699298 0.783108 0.98441505 2.6989884 1.5215356 -0.17687754 -2.7761605 0.1040442 1.3227174 1.7838756 0.25667378 -2.5513325 0.6262752 0.29662004 1.2192645 1.4876944 -0.3707108 -0.39543658 1.6516013 -2.7922034 1.0941095 0.039831296 -3.9717762 -1.427478 3.8899148 -1.8773954 -1.923622 2.76526 -2.390654 2.8275592 -7.6596236 0.6255858 -2.7831805 1.4138522 -3.0234585 3.0953047 0.52538705 1.514202 -2.3268833 -1.8480725 0.92002255 -0.18481112 3.8100019 0.0026825927 -2.4173288 -0.31192973 -0.7852614 -0.5267484 1.411467 -0.24818295 2.1230872 0.14300612 0.49951786 -1.3759373 -2.567143 2.1403081 3.2174494 0.40267384 -1.1396755 2.0762174 -0.14537367 -1.3732387 2.9098742 -2.8445323 -2.017778 -0.7608791 0.7579277 -2.7398906 -0.8927188 -1.9939928 1.6542572 0.67570525 1.6672606 -2.3796055 3.7148204 -1.9958278 -0.87820137 -1.661572 0.20961052 1.5570445 1.8294681 3.518951 -1.9195067 -1.5938802 2.1772547 -1.6034434 -2.9472923 -0.23190397 -0.46037054 0.108983785 4.514448 0.8006236 0.52933925 -0.49568725 2.9916515 2.1860995 4.3113375 0.00592947 3.567494 -1.7514524 0.15759024 -4.45511 1.3859794 -0.54703194 2.6423824 2.2261992	(R)-2-hydroxynonanoic acid is a nine-carbon straight-chain (2R)-2-hydroxy monocarboxylic acid. It is a (2R)-2-hydroxy monocarboxylic acid and a 2-hydroxy fatty acid. It derives from a nonanoic acid. It is a conjugate acid of a (R)-2-hydroxynonanoate.
91666442	10.402497 26.290327 5.9171453 -10.540522 5.22409 -27.824852 -8.551995 15.609196 -2.5031853 19.219759 26.259085 -17.055693 5.0687013 11.0166 8.376152 -11.026728 13.335714 4.632408 -42.04405 16.480871 -18.18559 -18.078665 -18.013136 -22.397882 -20.997286 9.476666 7.3265905 27.284021 -10.972034 -18.381489 -0.14418773 -2.587341 0.17195335 18.325577 31.349678 13.481338 5.1589327 23.034672 1.4222646 5.500703 -8.563588 -5.8403797 -6.956361 -8.825596 -23.29356 4.0814323 6.9691625 0.83707064 -4.5444694 10.496516 25.664413 4.332906 16.367092 14.704149 17.830893 -9.683963 -0.4716009 0.781719 -6.4311767 -16.978758 5.061793 -16.998354 9.421841 25.10379 -2.6164062 0.63622844 7.181963 1.4181697 9.995589 -5.534939 5.532682 4.9590535 -24.65023 9.779651 -1.7093537 6.2791743 -21.342428 16.609764 9.7201 9.164907 -11.113783 -6.8587136 1.5190228 18.62014 2.8166316 -3.189978 8.607335 4.270892 23.942068 -16.990063 -1.8701193 0.25364745 14.726689 1.1659933 -8.418146 -1.9749522 13.068977 -2.2535634 6.7741814 6.1010566 13.189832 9.543479 -15.761902 -2.3254771 -5.6747866 3.3091617 1.2743802 0.4715774 11.327207 25.713343 -20.84682 -3.5292819 -20.958992 -8.063026 12.2513275 -1.4979733 -11.006295 9.240959 18.344826 20.864424 28.088549 -2.081953 -18.11836 1.0008365 19.007195 -36.7603 34.956234 24.414036 -8.955296 28.950346 19.457857 -5.274958 -21.170334 21.384678 32.797165 -4.3548574 10.15557 -0.43103433 34.373222 21.259531 -2.6706066 -4.7779393 7.763057 18.85244 32.288784 -34.21205 -10.499041 32.893982 -29.758434 1.3808317 13.478478 -1.5905986 -30.252846 6.538855 -7.875468 5.451844 16.826246 26.19137 34.317307 -14.808272 -21.945177 7.0161004 -21.571516 -12.674365 16.815594 -9.609296 30.28928 20.794285 -17.491924 1.4114156 6.2326355 18.04553 11.077783 -2.684479 0.42408028 -3.2185793 32.433044 9.949909 -6.528309 -5.828165 2.10699 -0.6760478 -10.384386 -2.8755367 20.253857 3.7845757 -5.26071 -6.498519 4.477878 2.263212 15.992997 19.35948 5.2644763 -7.0402446 -0.3242126 13.503171 9.258145 -2.1057103 2.8358138 1.1659837 -5.6257577 -7.7435126 13.358198 13.925543 4.9028807 -0.6878101 3.1958606 -8.998695 14.64664 9.49875 0.8963006 8.011223 7.1009827 -3.7176082 5.2770123 7.7793317 -2.8504655 2.3233905 16.49655 -4.7890434 -6.5281596 0.48008662 -12.973815 10.699708 -27.2489 -4.7988186 -12.578887 -0.5970108 -0.31402776 2.0742598 3.9315538 14.133411 -5.8595366 -8.667915 0.7136352 0.7597183 23.053022 -7.8827877 -9.85527 -12.188225 2.3260798 -1.0212556 -0.18956052 -7.497764 10.274574 3.8521597 -1.3922669 -8.160848 -6.8812838 9.678657 20.088896 9.016084 5.2614307 2.251344 0.8282498 3.0241873 12.448954 -22.016983 -12.34924 -7.5104165 0.33558643 -12.938556 -8.883462 -5.454805 7.336532 -1.2884848 16.348148 0.52125406 15.155708 -7.7612443 -3.958119 3.1898074 11.935554 -0.96868277 18.361889 16.272278 -3.526677 -9.477663 6.6052914 -1.718757 -4.763733 0.55831605 -12.051233 3.0953023 16.901995 -2.737184 1.4383312 -10.315166 14.222535 2.2500973 16.32813 -2.698879 16.929176 -5.9346824 5.597112 -15.775695 -0.8312263 10.352226 6.7230887 7.912956	(2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,4E,8Z,11Z,14Z)-icosapentaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-).
44140595	7.632155 10.963811 -5.366407 -10.938336 -3.2820895 0.6634004 -16.046911 2.941396 -8.26851 5.914614 13.0831585 -19.305378 6.473716 27.404537 5.557427 -12.214594 11.2888565 1.5350299 -16.121075 3.093957 -5.651675 -6.4560356 1.6699243 -13.084639 -6.2172117 4.7469535 -3.1121511 12.684732 -8.111984 -6.079377 -2.3180382 2.3014274 -0.09681159 11.178848 3.903251 4.4190526 0.6107857 10.654003 1.7674586 -2.621094 0.61191386 -7.2048435 -3.972747 -16.596272 -2.880466 -3.9069364 6.956821 -10.952439 4.570474 8.451801 7.88293 -1.8048956 8.592657 16.018024 3.2085094 5.6313047 -3.0405986 -10.149277 -8.781459 -0.28527358 1.5432575 -10.525315 -7.1961517 15.515922 3.4861321 -4.955743 0.68430245 4.9933195 -2.5093834 6.9864235 2.9639416 -6.8084707 -13.929925 -3.468851 -2.0529366 0.08424561 -3.481151 13.366035 16.802013 9.667665 5.7531137 -4.328882 2.9844213 5.874758 1.059901 3.4414945 2.815168 0.3073785 14.688955 -10.313589 -7.2524347 -0.5489414 4.129544 -9.355995 1.7959409 9.945824 3.8164082 5.6588874 -0.009212077 6.6977377 2.1305938 -19.522707 -15.791037 -3.326006 -2.9680424 6.794941 10.08465 -3.9114916 -0.8236753 5.5824947 -6.688281 0.98732936 -15.220776 -8.416296 5.964775 -3.8891575 3.4460196 -1.7982548 6.697727 16.083609 16.939224 -6.4896564 -9.753332 -0.8224858 13.081029 -15.335721 16.108881 4.3495054 -0.46622267 11.217022 16.002888 -10.957626 -16.874636 0.1282259 23.034853 10.634813 5.020143 1.822915 14.273082 12.210291 -15.08536 -2.2856212 -8.908557 5.2097893 6.434076 -15.105969 -4.164174 0.75450134 -15.543049 7.7859364 4.3341327 -3.7382238 -31.980963 2.2069182 -9.464263 -4.261484 7.5680575 11.910988 6.873844 -13.579496 -2.2938101 6.8187413 -6.639551 -10.078245 11.553773 -2.5236878 8.228775 7.4240475 0.3744903 2.4039514 0.1630061 4.7642627 6.6422796 0.44603226 1.1720712 -3.588226 10.311214 5.333683 -2.3183148 3.7413714 7.8369126 0.7847918 -7.798961 -8.945123 13.525822 -8.870264 -16.775753 14.449919 4.7826214 5.8770013 12.327992 8.162126 -5.2440968 -2.228026 -0.3805146 -3.6202073 1.6710186 -7.6312256 0.82740444 -1.6399915 3.7636254 -13.0344925 2.57795 4.489367 -9.147854 0.8297932 -2.2011454 -4.7453136 9.524711 5.031727 -6.2918243 18.688517 14.020296 1.1769453 13.05246 3.8200426 -0.5141011 4.0737095 -2.3503156 0.91149855 1.7703549 -15.663358 -10.034967 2.241764 -18.994541 -2.4428813 12.645405 -16.6368 8.200482 -11.204137 5.7374167 7.6478987 7.456156 -21.828024 5.818881 6.888335 10.019941 -1.1337922 8.436053 0.044254646 4.8989263 -6.162942 -4.755805 0.18740964 -3.5073113 -5.421566 10.425576 4.0518427 -0.22916158 0.9295846 6.4281363 6.9912243 3.676532 1.9257685 -2.9427085 -0.04971564 12.350667 -4.9037924 1.3971736 -19.807714 4.2942314 -6.8919716 -15.714802 7.654059 -5.3251433 11.079329 -0.03311107 -1.0446118 2.6376033 4.8562603 1.5867696 -0.3738963 11.742087 13.110619 9.252126 -8.091312 4.3842483 11.052397 5.8993597 -8.974668 -12.143834 -6.6081753 -7.735569 7.8320165 7.9197574 0.09260827 7.615012 -5.4631815 8.463887 -7.1146135 2.2423596 6.683627 13.649596 -4.439992 5.484783 -8.981763 6.7097373 7.1882815 -0.7949153 6.8986664	Platinum(II) octaethylporphyrin ketone is a platinum(II) porphyrin compound having a 2-keto group and eight ethyl substituents in the 3-, 3-, 7-, 8-, 12-, 13-, 17- and 18-positions. It has a role as a fluorochrome.
5195	-1.0467185 2.7741566 -1.3317909 -1.2019739 -0.4848185 -2.3135726 -4.7514367 0.2022757 -4.72416 3.4090183 3.1615322 -2.6757252 2.4055407 2.7019615 2.0068302 -2.333261 0.60109836 0.6684978 -6.1195884 2.8854043 -2.5290837 1.0475128 -2.1448371 -4.094551 -0.9291213 0.7594913 -1.770774 4.9312243 -1.0654322 -5.6164002 -0.60816455 -1.4691502 -1.5460919 2.8384538 2.571563 0.92088073 0.36159107 3.418045 0.046994 -0.34535137 -2.11254 -0.7690054 2.4705796 -2.4438462 -3.53131 -2.512474 3.2294953 -2.0219617 -1.375526 1.1254417 4.862024 -0.5932964 2.2194111 1.7349162 -1.2497793 -1.3041496 0.5471949 -2.48756 -2.5487764 -1.0453496 -2.9556248 -1.5637729 0.5527673 5.877593 -0.28879246 2.5478728 -0.4561056 -2.5241857 -0.307001 0.81785274 -1.2700726 3.3879077 -2.6410656 0.92647636 -2.177722 0.34266034 -0.83835995 3.098331 1.7386272 4.906293 0.9117602 1.0347539 0.8722944 3.6497474 -1.6573825 -1.5902127 4.00012 -1.0182403 5.448869 -0.76747984 -0.30450904 -3.1630855 -0.96907073 -0.69259316 -0.49679315 1.2606307 -1.3016621 0.010958567 -2.2452822 0.7952199 0.15092477 -0.34449813 -1.0887834 -0.9205399 -0.593634 1.7781012 1.2870152 -2.2871363 -0.8354388 2.2632475 -1.7197189 -3.1181903 -4.768305 -3.263821 1.9805213 -0.26333678 1.417756 2.7035007 -0.18197572 3.0832658 0.96425444 -0.22332872 -2.0748854 1.3480567 3.9854293 -5.6993694 3.1665337 4.931826 2.2332373 0.62893224 5.694473 -2.182891 -4.33028 1.2567251 1.6742599 0.3504944 -1.1721809 -2.2302349 1.2490169 -0.63728726 -2.1400347 1.8441769 1.8646187 1.1273272 4.910284 -4.575687 -0.64633477 1.4625268 -3.7305658 1.0564188 3.5491462 -4.8636913 -5.450959 2.3156605 -0.24478067 -1.1285675 -0.5782682 1.4517663 1.2325993 -2.4433236 -0.5888896 0.33015472 -2.2435575 -1.942288 1.2874137 -1.3447348 6.0748577 3.3183174 -0.57677764 -0.00118679 -0.8773179 0.9646776 2.529447 0.32257608 1.9493815 -4.1485057 4.5480514 -0.40412736 -7.008437 -3.424687 4.0728903 1.2732999 -1.9069462 -0.280164 2.991325 1.8227631 -4.707234 3.2680693 -0.90499556 1.6844563 5.385313 1.1409656 -1.6355337 -2.7958708 -0.71599585 -1.7847772 1.5469227 1.905913 1.884684 0.2110588 1.1455433 -3.6647303 0.9630467 0.21236522 1.5807039 -0.7441055 0.7042026 -1.1620817 2.292945 0.73504853 -0.7271283 3.9466505 2.3248434 -0.21849771 3.1376877 1.7578385 -2.6182163 3.6336286 1.2863858 -0.33051288 0.73266506 -4.604034 -2.1543837 -1.4763708 -5.731177 1.100886 2.260205 -1.5243678 -1.455673 1.2129388 1.6397135 5.708404 0.44704622 -1.2955695 0.89001334 1.0948235 -1.3974823 0.088555925 -0.5353488 -0.6605297 -0.021848187 -1.5392313 0.4048684 -0.2932347 -2.1406868 -1.3935944 1.247185 -1.0782794 -4.448559 1.3762152 1.0374519 2.4340696 3.1675034 0.98215914 -1.0365129 -0.32605663 2.7634819 -2.7083075 -0.28761828 -2.9371047 0.37579608 0.47064525 -3.2363813 -0.44336322 -1.2889724 -0.8072363 0.5668628 -0.2626131 1.9854779 2.0884264 -0.93289995 -2.2774823 0.3001753 5.2539196 7.4013925 -3.044495 1.0244367 4.758683 -0.0013844147 -2.6386924 -4.665672 -4.6660028 -4.3880095 4.4682813 3.1718984 0.8046937 2.0423343 -0.7504804 2.5247517 1.1090274 2.98004 2.549513 4.2292557 -2.646562 1.3783944 -3.6532955 0.8228439 2.19875 1.2313793 2.0062823	Selegiline is a phenethylamine alkaloid, a tertiary amine and a terminal acetylenic compound. It is a conjugate base of a selegiline(1+).
11650502	0.4775224 11.771329 4.9004245 -11.197302 3.4219468 -18.56155 -6.567355 7.82215 -4.0412903 5.8853126 7.5516233 -14.217633 -3.4114354 1.8088862 1.2468485 -6.622615 -0.13885695 2.2519116 -23.923662 5.82232 -12.954168 -12.339803 -5.156477 -20.176392 -6.981376 10.8363 2.4245038 12.457787 -6.8594875 -12.084756 1.3717204 -7.6612124 0.41443288 11.361055 14.384775 9.316377 -6.5684524 20.331633 -3.2814815 9.412538 -10.402776 -9.148689 0.01846534 -3.1232586 -14.511372 -1.1116875 -0.7424821 6.6695056 -2.5254335 18.65917 13.773951 4.39439 11.321602 6.7380123 11.2688055 -7.575036 1.4372035 1.7112974 -2.9001358 -4.2179446 -1.0429796 -16.462173 4.69491 17.243925 4.1749563 1.6995302 0.46188653 -0.65683055 0.98214716 -3.9598215 -0.5498719 3.2693608 -10.209981 9.250201 -4.1640854 -2.6254294 -9.061489 12.584827 1.0975732 6.0834227 -11.245104 -7.499789 0.028053634 8.967837 4.0817018 -3.517277 10.944758 4.6101904 19.947329 -7.4668894 2.2980933 2.8807693 5.3797636 0.109701216 2.400864 -1.1999891 3.8028092 2.2865417 1.3010595 7.7431955 9.266972 5.4731445 -12.899349 -3.7571573 -3.0905406 6.07817 0.72455484 3.2614262 4.9199157 11.556099 -9.192461 4.284526 -9.740249 -4.1171246 10.919423 -8.141766 -2.5812092 7.7109246 11.388608 16.16784 16.871311 6.642346 -17.33901 -2.265995 10.012388 -26.09743 15.45157 19.306942 -3.6558065 9.606847 15.386159 -3.5946603 -11.635481 12.211052 19.370234 -1.0020503 4.3642306 -1.1476173 22.922333 4.3648973 -12.443242 1.2047536 3.70676 9.683886 26.940983 -23.147882 -8.781888 18.594288 -17.10784 4.190874 12.821309 -1.6049747 -16.505758 6.3478026 -6.8641205 7.093037 15.605853 15.970035 25.724787 -6.3856416 -19.584286 2.3698545 -11.232074 -11.357673 13.370015 0.52998143 24.273352 12.404357 -9.323428 7.9741974 7.026064 15.044987 4.3182697 -1.9799459 -3.4712648 -2.4025025 24.624788 12.744367 -20.326958 -19.35326 0.64889395 1.9838448 -13.061792 3.1651206 11.487134 4.586037 -2.2340903 -1.9044456 7.198149 10.803371 9.659352 15.882288 -3.4849536 -0.83434045 -2.0665033 4.3268805 2.2622542 10.01945 6.469322 0.95106184 -7.313339 -4.692781 7.3879547 10.607333 4.944652 -9.628921 -0.78214115 0.6458239 2.847102 5.1514945 -1.6974108 0.057840526 2.867189 -10.34457 -1.3606327 4.81029 -12.080153 -0.06215068 12.583892 -9.352459 -3.8240693 2.433908 -7.3532343 8.2747555 -25.025986 -1.3415122 -7.63531 1.6086262 -7.1387773 10.151839 0.16166128 6.0385914 -5.304264 -4.5796075 0.29620868 -0.9916484 16.314552 1.4594567 -10.424733 -1.226539 -2.094939 -6.8768783 2.5020425 -4.321381 10.424098 4.0329976 3.1851094 -7.3504553 -7.399631 9.57873 9.613445 3.9837396 -1.888784 5.7083426 3.016565 -0.5859363 9.288736 -16.374285 -10.808131 -4.8207808 -0.56119716 -10.261649 -1.9298197 -3.7630239 5.140569 -2.8891838 3.6082256 -4.405971 14.251615 -3.9511485 -4.617403 -4.431354 0.63573337 5.2016993 13.955107 18.268473 -4.7310796 -6.125599 10.551429 -1.3948588 -7.071649 -5.5643826 -3.8521776 0.59620523 18.662691 0.32611457 0.40813112 -2.0147939 15.684148 7.739277 12.961686 1.138329 18.51019 -3.8646638 6.0465384 -16.858482 4.7355633 -1.5200256 9.506734 9.945616	1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-phenyloctanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
25262965	0.4421095 8.911957 -3.7849922 -4.7811275 0.2689906 -4.5916314 -16.202131 3.8212466 -2.6764827 6.2162666 10.334195 -10.687445 -4.271652 19.673237 2.8200717 -2.2619503 8.405585 2.4691794 -13.784113 8.324546 -7.7924104 -1.6878275 -9.138722 -9.391859 -5.1159244 -1.2456152 -3.2138186 13.881134 -2.6877306 -2.6492338 6.258959 0.20474681 4.0420947 9.085968 8.252027 1.7473752 2.446419 5.3298755 -2.4242988 -7.041877 -5.1184177 2.4664195 2.7895024 -2.6342256 -1.6912967 -6.4635983 10.38347 -6.500863 1.7522467 6.518635 7.7866077 -4.5341988 6.695312 2.741118 -1.9776307 2.0267236 -3.94519 -1.2383007 -9.2666025 -1.386166 1.3028309 -3.494424 -2.359697 9.735186 -1.1791816 -3.544859 0.011941962 2.926303 0.5450845 1.8931247 -2.575143 -0.9085712 -4.6221304 -0.86518645 -0.4834354 -1.2226121 -6.283521 17.331783 10.3253145 8.298926 -4.616738 -7.2829275 3.392871 4.487785 0.03129284 -4.294082 1.733597 -3.2390418 15.818891 -9.579758 -5.656313 -7.6236944 -1.2069244 -2.623063 -4.4216003 4.030653 -4.2657704 -0.28044093 -3.0120974 2.190073 -0.081359066 -10.248613 -10.21859 -3.5188565 8.757084 4.3578186 1.1223736 -5.33382 -0.29937315 6.9668045 -5.8071504 -1.7840744 -5.026102 -6.0177703 18.094831 -11.061371 0.9670593 3.465617 7.5632033 9.853439 4.3714433 0.57120377 -9.191618 1.114653 11.80661 -12.314217 15.440446 7.9792767 -3.790343 6.05587 2.872398 1.0192014 -15.963132 6.341908 15.61382 4.644028 3.0670643 -2.2957752 7.0185146 10.541779 -3.3667932 -2.7079566 0.7469418 8.342051 7.35763 -3.750273 -7.195646 10.694727 -13.34273 1.4539822 8.776533 -2.1014326 -12.8265295 1.6452096 -4.6583667 -0.40833795 7.798282 3.8608093 7.2478547 -10.469553 -6.318224 -3.7750988 -11.823895 -4.5814185 5.647186 -6.8357997 16.531767 7.249949 -2.5696516 -2.5652254 1.0384384 -1.426233 9.312478 -5.1016197 1.5463846 -3.4271245 1.688827 3.4023674 -5.279744 2.5509727 3.9462497 -0.61760855 -4.7783184 -1.8295503 8.051773 -3.1719208 -1.9778091 3.1586 -0.2064001 0.18914275 13.201646 -4.018599 -1.1015432 -0.36867228 -4.8923497 -0.31383103 -1.5339842 -3.9138389 1.7729136 1.0218413 7.8444443 -5.4073887 2.111223 7.5783577 2.6072328 6.476339 0.25623417 -2.894841 6.5467954 5.170625 0.07705885 5.4035482 3.2583234 3.7128716 6.265398 5.4332848 3.9580243 -0.09805992 -8.382477 -2.7857194 7.0696006 -18.16981 -8.092766 -5.3039246 -8.708289 -2.8584406 6.258827 -7.7132244 2.1751447 -4.2408757 -4.339713 4.6204686 3.6851857 -3.1900566 -0.5601158 2.9642024 -0.033376656 4.0553412 0.8874224 -0.2624425 2.2506976 -13.093298 -8.793435 0.2502768 -0.26569083 -2.1479318 6.9328814 2.4421432 -6.5084734 -0.27560037 7.955276 5.4140267 10.386568 1.8692343 -4.9955173 1.3660965 6.2905736 -10.988207 -0.5407945 -10.738352 -6.1321797 -4.310522 -11.133648 7.775534 -11.0632 -1.7042791 -6.4109893 0.7480125 4.03637 9.28115 0.22879703 -2.334742 1.2659824 6.6814723 18.39625 -7.1880655 4.0624866 1.3225449 -5.9726233 -0.9868838 -11.035438 -7.883308 -4.493104 9.335998 4.001934 -7.4398885 -0.16559356 -3.2507956 6.492717 -2.5329595 -0.0054247454 -2.5847127 14.722421 -5.180046 2.7694879 -10.612603 -0.70969236 -0.73181367 -3.2805462 6.2656174	AZD-8055 is a pyridopyrimidine that is pyrido[2,3-d]pyrimidine which is substituted at positions 2 and 4 by (3S)-3-methylmorpholin-4-yl groups and at position 5 by a 3-(hydroxymethyl)-4-methoxyphenyl group. It is an mTOR complex 1/2 (mTORC1/2) dual inhibitor [mTOR = mammalian target of rapamycin]. It has a role as a mTOR inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of benzyl alcohols, a tertiary amino compound, a pyridopyrimidine and a member of morpholines.
6438355	1.2913246 10.372389 0.029386818 -11.575733 -9.933579 -18.935892 -6.340235 1.9131668 -3.434454 8.610697 9.783353 -10.529036 2.8221297 4.80802 3.0803852 -5.600476 8.1102495 -3.450326 -21.447834 8.911807 -8.210548 -15.464073 -7.6531773 -10.026615 -10.139801 -0.60030085 4.7892976 18.550035 -5.1446714 -11.114846 -0.40645403 -8.300405 -3.0714817 10.008 13.771805 5.8798747 -0.7471136 10.129591 -0.4291293 6.441929 -6.4677906 4.8820224 6.196187 -7.900283 -10.5434065 -5.49641 1.0221007 1.1246718 -5.1161404 11.059171 14.193723 -0.9487061 4.690872 6.8765354 6.136139 3.905304 -3.253007 4.9834414 -3.0318017 -4.0138597 3.4311056 -10.989286 1.245093 19.241695 -7.3009686 5.616012 8.76622 2.5696428 6.756096 -2.6092212 -0.53186464 10.233546 -16.268497 1.2264066 -2.1984308 -2.9243727 -13.00448 12.020282 4.454069 13.369478 -8.610895 -2.387655 -1.745701 10.797048 4.2013416 -9.33266 1.6256601 -0.6170566 16.970585 -2.5117588 0.6671714 -1.6022693 -1.0566807 5.348913 -2.9842203 5.812078 4.423037 1.6524584 -9.540077 -1.586612 7.0546083 -5.470324 -11.808362 -5.983144 2.0787427 3.2644632 -5.5733967 -6.657714 -1.897313 9.475842 -5.4560437 -4.3832116 -9.625642 -2.6478004 9.686552 -4.2980433 0.23465268 8.254017 6.136197 12.748511 4.509798 1.7080233 -5.5972114 -0.89446044 9.11178 -18.611555 15.544901 16.542255 -4.37383 5.213214 10.055547 0.43486795 -18.644373 11.105888 17.021687 1.3321825 -0.85048354 -0.9304061 22.391977 6.71311 -5.925714 -1.4893072 -3.3933096 6.6793847 16.387173 -25.783157 -6.698448 8.112923 -9.471338 0.9049701 0.25086638 -3.0910454 -18.6948 7.211423 5.3062606 0.28682673 10.0718775 11.495957 14.26916 -9.230026 -14.57557 3.4940777 -2.928934 -10.789652 -0.4325804 -4.153903 24.567537 11.8732 -13.846931 -0.8813731 0.91966915 13.947074 4.698437 3.79169 -5.088841 -5.6202364 18.236229 13.158526 -13.234193 -11.883826 4.4759235 -1.611 -16.974344 2.6448188 9.362761 4.112025 -14.34728 5.5597243 3.1060734 6.449202 13.735408 11.903207 3.7517304 -6.1875253 2.920469 -1.04156 16.370333 3.3158977 4.65123 1.5851122 -4.5849404 -2.8512154 5.4531946 13.519944 0.38396037 -3.367987 8.718305 -1.7077885 11.123065 7.5313644 1.2050941 0.18570325 -1.212421 -8.306021 6.3723297 3.0754552 -7.348816 -2.3369133 10.136974 1.9402876 0.44144204 0.17942132 -10.822219 7.3034973 -18.702625 1.4095243 -3.9063883 8.971605 -3.2795815 8.969301 6.4001245 10.173447 -1.4870106 -6.0921655 4.8547964 0.74800605 5.642943 -1.3352886 -11.240812 -8.743249 -2.473032 3.3194778 -2.627101 -1.6034265 1.7533615 -5.5424695 -3.4798832 -2.6456792 -10.878089 -1.8734978 8.084971 5.99391 -4.035907 3.7632313 -0.5814713 2.2533698 6.2500553 -4.64249 0.33541027 0.07240021 -2.718972 -6.533962 -3.3420267 -2.0307844 -1.8067044 1.2922933 5.186797 0.73704195 6.756126 -4.7934628 -1.0136744 -4.890663 -0.27192584 11.156585 12.689689 2.2741268 -0.8347432 4.9445047 -0.13791956 -1.7017155 -14.466986 0.4790478 -3.4326768 9.016066 8.142962 -2.5681052 -3.5577621 -1.9457458 10.657651 4.04485 14.25002 -2.911395 16.848839 -6.7481866 -4.17695 -19.16896 1.2713305 -2.244765 7.2995043 9.475964	Zaragozic acid A is a polyketide isolated from fungi that is a potent inhibitor of fungal and mammalian squalene synthase. It has a role as an EC 2.5.1.21 (squalene synthase) inhibitor and a fungal metabolite. It is a tricarboxylic acid, an acetate ester, a cyclic ketal, an oxabicycloalkane, a tertiary alcohol and a polyketide.
11073781	0.8103112 2.7436824 -0.67434347 -3.0385613 -3.6412954 -3.066161 -3.047302 1.6318171 -3.7857294 4.990207 5.9400816 -2.8321183 3.9906294 2.4000585 1.955249 -3.771719 4.341214 0.6320868 -6.3760905 -0.9484523 0.14713666 -2.8498774 -2.1535292 -3.7348049 -4.035992 -0.5271753 3.1108534 8.80948 -1.9657127 -4.091974 -1.6404035 -0.34558123 0.026467104 1.8065816 6.7190557 4.1170907 1.1577417 0.95373714 1.212446 1.6914775 2.595576 -1.7235119 0.45964321 -2.4220433 -2.268359 3.0107222 0.5439458 -0.53274965 -1.1066612 0.25044942 4.445404 -0.38467044 2.859582 2.7232277 1.5001528 0.054186285 -2.974054 -0.8264447 0.21394251 -2.1042397 2.7804718 -1.129249 -0.60629106 4.3722763 -2.8821523 3.1364532 2.0476227 0.22685908 4.4117217 -3.4567494 3.8289483 1.9572936 -5.334911 0.5319311 -2.0944643 -0.39160562 -4.478993 2.428853 2.3186748 1.1409495 -3.1234865 -1.1175015 -0.53191924 3.7268987 0.5219172 -0.9319029 -1.8426559 -2.0265477 2.7790153 -1.3018136 -0.5473183 1.7640147 3.8651009 1.8637328 -1.0343859 -0.08901509 1.7564467 -0.8007571 -0.06636132 -1.2067511 2.3085523 -1.6791277 -3.1320271 -2.1816442 -2.4847467 1.9086444 -1.3697299 -1.0184627 3.0543947 1.5934069 -2.66839 1.0670422 -6.2117944 -2.0743172 -1.5921881 -1.8981571 -2.119673 3.411141 2.4141555 5.4686656 4.010439 0.037650302 5.056071 0.51054037 1.8099052 -7.427365 5.0043693 3.680245 -1.3634384 2.7276938 2.2150278 -0.92687804 -4.471262 2.4612246 2.6549098 -1.3154343 -0.64831936 -0.8109975 7.92228 4.363233 -1.3843254 0.118626095 0.07037701 3.9148495 3.108966 -9.830556 -2.330958 2.4556365 -4.233824 -1.4721036 -2.5343256 -0.3036488 -6.144967 2.1580098 3.4624414 -1.87634 0.8763696 3.661766 6.7927165 -2.4408972 -6.0651455 4.453557 0.7698655 -3.6947792 1.9907937 0.452483 0.4877273 5.076108 -3.7150795 -0.17037174 0.83917236 6.117124 -0.68396217 1.856001 -2.6853554 -0.67048323 4.7047496 2.9047441 -1.7080505 -2.787349 0.83035016 -0.51924634 -4.460054 -0.49470875 1.8208611 0.43997103 -4.181228 0.24179249 -0.1896741 -0.12679692 2.0872946 5.2209873 3.5210335 -1.882085 1.7132292 2.2656167 4.620441 -0.87320316 2.1745481 2.4990098 -0.35280928 0.67833126 1.3709394 2.165687 -0.70029444 -0.40556473 1.7657104 -1.1036835 3.1930556 -0.11136331 -2.082095 2.3322651 2.0830216 -3.718187 2.5191905 -2.9123564 1.7816889 -2.1799648 2.7314146 -0.47649264 0.088634655 4.97157 -3.5857353 1.4573112 -3.753092 3.63835 -1.3417014 0.9193214 -0.5973068 2.5562637 -0.02942311 1.4075885 -0.8411116 -2.5371003 1.7441527 -0.7129844 -0.18490064 -4.0480638 -2.8424098 -4.4147015 -2.0137851 1.3003541 0.24300666 -2.01705 -1.1625397 2.2248197 -1.7248551 1.2374537 -2.6676004 4.377006 1.4733629 0.23034073 0.8553838 1.1046872 0.86054486 -2.1184096 3.065246 -1.5651042 -0.65516305 -1.0722402 -0.5411906 -4.4053116 -2.5123487 -1.5352405 -1.7053331 3.6496198 3.7872393 1.9900064 3.0445411 -1.0866245 -2.5860875 -1.7976367 1.4124842 2.1109128 -1.4963108 3.0254238 0.34036702 2.5284224 2.0106456 -0.44892758 -6.861669 5.460856 -3.2575529 -0.36756063 2.3795955 0.2236939 -0.8012577 -0.14687929 3.9469235 4.370073 3.380566 1.5041351 1.7330902 1.3278588 -1.1920798 -1.1077559 -0.08702648 1.7805153 2.0930488 0.7260831	(6E)-8-oxogeranial is a monoterpenoid that is geranial bearing an oxo substituent at position 8. It is a monoterpenoid, a dialdehyde and an enal.
91826602	10.551224 29.829554 9.875141 -26.132088 14.146684 -41.619434 -5.7906094 28.887285 -9.387697 17.492714 22.967464 -38.5375 -3.4857678 -9.146596 -4.781885 -17.938574 0.49248302 14.197495 -58.355854 14.397055 -33.189335 -32.940903 -10.297731 -53.30583 -19.862057 27.04539 4.623077 40.425552 -24.937304 -28.130474 5.7496963 -20.500868 -4.5783663 32.19331 41.995502 22.080042 -21.398212 64.907776 -8.088434 27.061888 -23.136953 -23.672104 -6.7644157 -12.218569 -49.532227 -3.529574 -8.60902 17.680906 -2.5196724 42.76201 38.77425 11.282406 30.217793 23.280552 35.024372 -29.849705 6.436607 0.97481 -8.083152 -18.982609 -2.161715 -49.333023 14.941841 58.243122 16.06151 6.5543995 4.016892 -4.5337443 18.649834 -7.470244 -1.2737815 1.8788364 -38.180565 32.901287 -9.023584 -0.24790561 -25.46269 34.495617 4.941259 12.587181 -39.132343 -14.971813 -4.602964 28.046766 12.804729 -8.160573 26.51645 17.367859 58.85246 -25.622818 7.068168 24.765932 20.261791 2.0025642 -4.369563 -5.581301 21.29396 -5.9030666 25.711294 23.264084 33.837944 22.861372 -34.22475 -7.849334 -28.328905 18.76778 5.27027 1.8774956 13.008903 49.291805 -31.344097 20.135418 -31.65479 -3.170072 20.16754 -8.357831 -9.39888 19.189566 33.92644 38.50547 51.95265 16.931206 -45.905144 -6.1764417 20.844307 -70.98398 50.944798 52.479736 -4.458715 35.57439 50.019627 -18.853548 -32.21162 39.843433 49.9807 -8.973123 23.530622 10.80874 69.23158 12.595882 -30.768421 1.851896 -2.2369866 25.358767 65.72081 -67.05761 -21.613436 61.58927 -44.293457 11.432664 24.868011 5.588577 -39.76912 12.817399 -22.145756 22.369558 46.856743 55.57989 76.27228 -8.858309 -56.318195 7.9453907 -39.758286 -29.273258 33.028206 -5.057797 55.995846 41.437027 -34.583416 25.94183 26.561 49.686813 4.6171513 2.8081937 -14.577424 -5.9711256 71.03839 34.169003 -47.245 -55.072796 -1.550636 5.9143715 -28.850801 5.600242 33.12454 16.75287 -6.965461 -3.0204718 26.517477 32.302208 19.513706 59.744087 -4.710712 1.5469754 -4.0963626 11.005649 9.917654 25.502071 14.632599 7.567232 -34.26071 -11.693919 23.761454 30.43118 16.3967 -24.801243 3.02735 4.2331595 4.9374504 20.894882 -12.577206 -8.683129 12.954389 -34.234028 -6.7309446 6.497492 -32.25739 -6.61615 42.26629 -16.809559 -19.35206 22.051409 -21.611105 29.403244 -75.37355 -2.3192651 -31.333986 8.210853 -22.89709 30.946709 2.9241033 15.323027 -22.953444 -21.337515 4.095381 5.9362645 58.748375 -2.4923072 -30.57672 -2.2849188 -2.7285948 -7.672812 15.759217 -14.415492 27.32145 9.307944 7.832738 -18.60125 -17.854343 22.114344 28.789644 0.6367846 -9.348241 10.173887 7.1506176 -0.7339493 23.095419 -44.486317 -28.21721 -9.449965 2.5369763 -29.163021 1.2730371 -22.147957 32.69053 -4.9521484 7.5891128 -19.241343 38.191383 -17.060143 -16.6223 -12.044364 12.230447 2.3826854 24.704237 51.2181 -22.221256 -33.927242 31.83715 -9.078507 -16.72116 -11.01615 -13.2774 -6.402107 41.039143 3.500785 7.440543 -12.626671 29.556229 13.237851 38.938908 -0.5540208 39.38192 -8.332295 17.076536 -50.027073 12.970895 -1.1471671 22.407053 28.976574	Lipid A 1-(2-aminoethyl diphosphate) is a member of the class of lipid As in which the anomeric phosphate group of lipid A is replaced by 2-aminoethyl diphosphate. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A 1-(2-aminoethyl diphosphate)(3-).
11734413	-1.5730485 10.37804 6.684657 0.67222583 1.7846335 -26.21297 1.3596625 -1.0171472 16.818018 4.4924116 -0.84610385 -6.8915324 -12.171415 11.578031 7.6247935 -4.1397157 6.535828 -9.594188 -32.912666 15.938826 -6.886013 -18.2607 -14.360965 -6.7512608 -14.442774 2.9949136 1.2787783 8.517518 1.7854037 -7.7915964 2.8427236 -1.3799045 4.2846155 11.920828 23.38772 -0.4926275 -6.2389374 13.794706 2.3885908 -1.5059744 -15.272359 6.1205306 -2.6620598 1.7059224 -2.836573 -0.91471255 -0.61832213 6.7447724 -0.0028383583 26.945215 8.933688 -4.8403068 12.034915 0.7485525 19.489878 1.0501647 -4.9407206 10.482031 -5.4249697 -2.326807 4.0067177 -10.016549 -0.8009834 8.751636 -6.1446424 -2.244401 4.4044046 5.136302 -0.17937934 -10.693299 0.35295865 6.159057 -10.701375 7.749936 1.7741344 -7.402425 -21.359226 16.699663 -3.9078808 4.0695925 -10.979528 -8.947881 -5.617726 2.738695 6.3786116 -2.1294537 11.99195 3.2745857 10.15929 -6.105858 -1.8119575 -0.407619 0.7515484 2.68599 -1.2670778 -7.2622457 11.416681 4.2189465 1.341749 -4.8064995 11.541379 -0.849121 -17.245274 -0.45790395 11.467408 7.470424 1.3885903 -0.08739495 2.4165392 6.01832 -8.093949 7.861242 5.432615 -3.615906 19.901945 -11.39014 -6.610201 4.7646995 14.4667225 8.651571 13.621611 4.3888803 -16.197765 -4.437163 7.584348 -28.113161 20.292416 9.125826 -16.158808 10.733859 -0.30369222 3.7911258 -14.177283 20.42151 28.49171 7.2168336 8.838924 -2.1459358 17.48266 18.026096 -11.324189 0.59186625 4.195543 4.2367654 29.648964 -9.476524 -10.564826 21.28156 -16.575287 3.9171743 13.221878 5.22991 -12.097043 4.339498 -2.053007 10.943674 22.123987 13.612374 25.211481 -5.679769 -23.535744 1.572187 -10.344621 -1.1141877 8.881526 -3.373091 37.98471 10.244676 -12.406791 0.6165626 11.405018 14.297687 10.451679 -4.669661 -4.158215 1.7174821 16.88868 14.765183 -3.2059555 -1.5629742 -14.094946 3.9822342 -12.995492 -0.65961236 3.1799927 -4.9056134 4.5366483 -11.134208 3.4936285 -2.1937752 7.9394193 6.6655154 2.4788833 8.885114 1.7234925 10.108717 1.2956369 0.17895949 2.965106 3.1269975 0.5589366 -1.5732074 7.4571075 17.856182 8.038249 -2.2067144 -5.0365624 0.4702255 -1.8322091 11.226429 2.5517526 -4.3679576 -11.647005 -6.908077 -8.054901 11.06105 -2.4015646 1.3080195 6.8611016 -9.197037 -3.3958702 -3.1137106 0.41048098 11.867406 -5.111011 -12.881393 -13.489143 2.3833678 7.3720636 4.945125 1.0613469 3.68138 5.101677 1.5594368 -3.0860748 1.8135633 16.508787 -0.49042365 -18.60009 -8.51804 -4.978372 -3.7948647 -1.0392215 -2.2631998 11.663157 3.4957125 1.9973004 -10.414278 -2.361047 -2.700238 3.2991478 4.464736 -7.383188 6.220059 9.631388 12.862892 -0.8191307 -20.258062 -9.992422 4.174929 -10.827349 -7.429423 3.4409726 -0.9847782 3.351829 -7.165362 9.353929 5.513624 10.562991 -1.5704283 0.9298659 1.2794511 1.5068727 -0.37846938 20.627314 19.164925 -0.47083896 -9.052883 9.624868 8.354778 1.9223932 -5.260713 0.4801666 0.47816697 12.677486 -11.421399 -7.449485 -6.375874 15.904187 4.031826 4.594632 -6.539806 23.426949 -1.7619959 7.418126 -17.057058 -3.90641 -5.1480737 9.238298 6.5673885	Beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe is a tetrasaccharide derivative that is a methyl tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has a role as an epitope.
70678638	4.551617 18.84732 7.8315926 -16.002964 5.352743 -31.319906 -2.8034363 12.820437 -0.37939158 9.436021 11.787197 -24.55366 -8.11074 1.7633097 -0.07284437 -9.366642 -1.0983326 3.0810928 -41.246204 9.631491 -21.39852 -23.07167 -9.266549 -31.564018 -15.877072 20.588537 4.6003976 20.709805 -10.658395 -16.59615 4.253367 -11.320311 0.040552706 20.800129 30.052456 12.516277 -14.187302 36.401173 -5.855342 16.379276 -17.501463 -17.097954 -5.0641575 -4.9725213 -24.246782 0.9062479 -5.6433725 13.289338 -3.5714045 31.368639 23.406864 6.1619873 20.328245 11.595491 25.936298 -14.651059 2.2634728 6.841772 -3.881367 -8.764054 0.46399665 -30.930923 7.5339055 30.973871 7.2514224 1.2815962 3.0801105 0.5940286 2.7449741 -10.612141 -0.23361072 1.6260022 -18.397314 16.875849 -4.743952 -2.890699 -16.852825 20.265999 2.0838473 5.820496 -22.288103 -12.663762 -2.7069323 15.832048 8.412077 -4.587263 19.459244 10.787739 32.54037 -13.095223 4.5446134 9.427204 9.7314625 -1.3305372 1.2702467 -2.965425 11.504038 2.5979843 10.563601 14.360316 21.224993 12.164498 -22.817629 -3.9208503 -7.8131847 10.307039 1.3450109 9.2235365 9.141089 22.171099 -18.327988 13.726939 -12.30424 -3.9856448 18.068985 -11.020695 -7.677096 12.290181 23.380716 26.415293 32.826473 11.57441 -30.622345 -3.690647 12.251013 -44.81686 28.483454 31.78152 -9.122785 19.49244 24.41168 -8.085973 -18.831802 21.844725 34.526794 -2.891191 14.74208 0.8860125 40.862007 7.579156 -20.541365 1.4271406 5.074997 13.958018 43.281063 -36.358128 -15.683891 35.76174 -27.399523 4.9850783 17.012163 3.8686793 -23.69793 9.154282 -10.170472 13.291843 29.964329 30.550238 45.075226 -5.2939925 -33.661293 6.2931414 -20.522715 -16.163239 20.7611 0.39892185 38.952118 21.824226 -18.724842 14.327613 14.992664 31.493515 4.16009 -2.7464943 -8.374775 -1.019319 40.144768 23.27073 -27.800539 -30.968117 -7.6090865 4.5450573 -19.421236 3.8349001 16.120733 5.262176 2.0280678 -6.810864 15.763812 18.28625 10.990597 32.18347 -4.22299 2.279029 -1.192225 10.189675 2.729423 15.176299 9.185264 2.9374702 -13.258664 -3.0909884 13.274972 18.213709 10.940253 -15.092615 -1.3467872 2.8146508 3.5522132 10.481936 -3.1496582 -4.9252386 2.809555 -18.542768 -6.6943016 6.7636933 -18.076897 -0.36854088 24.277727 -14.476074 -10.10038 7.6671576 -8.814932 17.236992 -39.367393 -6.926911 -19.108128 2.2455788 -10.283973 20.350353 0.09523937 7.333757 -10.2190275 -5.663822 0.86579704 -1.1722813 33.00899 0.41375732 -19.113783 -1.9717624 -4.588082 -8.645968 6.583625 -7.7198763 19.633396 10.059756 4.033466 -12.4305315 -9.476754 13.103523 15.079197 1.3030761 -6.9680147 13.103435 8.463813 2.5170112 10.740909 -29.120275 -18.980387 -2.0026016 -1.8970923 -15.616619 1.5795549 -9.8338175 14.853102 -3.2238252 8.525515 -9.183447 24.977287 -9.698036 -8.560424 -6.628695 0.92665064 2.1686957 18.718401 35.738895 -10.304637 -18.028427 20.92579 -2.2501748 -6.0954056 -7.8238707 -6.6871457 -4.0296845 29.700489 -0.03549841 -2.6136682 -5.479141 22.33231 13.835519 20.070889 0.057105795 28.892206 -5.2062187 9.345983 -28.749971 6.717842 -3.3339689 17.738293 14.351977	Man-1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(t18:0/2-OH-26:0).
71464618	-4.7511873 7.5166235 0.14137919 -9.7808075 3.2901292 -16.72536 -5.4398274 6.357107 -6.8142405 1.2716365 6.313333 -10.529601 3.6144269 0.7466645 0.9757857 -5.6973844 -0.64821386 1.7207022 -15.171323 9.482667 -12.922908 -6.254434 -4.5854697 -10.621481 -3.8112142 2.9085896 4.1228166 7.0609565 -7.036785 -10.162762 -1.7540833 -5.67637 3.9080508 6.638845 2.475137 5.808055 1.2910272 7.2074404 1.282801 12.472388 -4.3612623 -0.44950134 -2.6843984 -1.7274671 -13.66346 -2.8232272 3.8905835 3.433416 -4.8409567 8.368909 8.57854 4.541622 2.3813944 6.5803857 4.8999314 -3.8484063 3.292589 -1.9576943 -5.452759 -3.6132028 -3.1545217 -2.837464 9.542925 3.8047245 -10.441311 7.9167767 2.7316985 3.5382533 -0.51793635 2.3439682 0.030617982 10.65076 -10.319976 -1.8636272 -6.251522 1.8652844 -8.430323 -1.5702385 3.8060865 14.728271 -6.390131 -5.15769 -2.7366395 8.462052 4.221893 -3.2993038 5.7231956 4.9696 6.388726 1.9433736 -3.8249292 -0.73193234 -4.533501 6.058051 -2.0547838 1.7422109 -0.5219205 -0.5993295 -12.392854 0.99650806 1.0238622 2.977652 -8.223601 -8.485433 4.054048 -7.606199 2.0434673 -3.2031527 -0.88915235 8.346441 -4.6849456 -11.432123 -9.496657 1.7982923 6.8172874 -6.338618 9.956494 7.303414 5.807013 10.423284 4.6168227 -3.234418 -11.310353 -0.14346808 10.87845 -11.6472225 14.667369 14.763637 3.4963276 4.674126 18.395002 1.1837159 -13.193029 10.647852 13.853488 -0.45401907 -5.4786572 -9.319539 16.05451 6.0083227 -3.1475468 -4.273741 5.259712 11.957661 18.230055 -15.889435 -0.96318793 6.1105237 -14.867341 2.5660734 8.950099 0.040540427 -15.456669 1.9103192 -2.3000367 -0.9906392 12.993752 3.21275 9.142939 -10.198863 -9.63287 1.8680996 -6.662365 -11.844851 6.3188276 -15.075312 17.75881 4.919748 -5.01058 -2.07291 -7.833288 3.699999 8.086962 -1.6863253 2.718034 -7.4683876 16.19916 10.515524 -12.937784 -16.569754 14.770248 -5.1468277 -6.381913 2.1996436 13.850603 1.0331976 -9.366215 4.2953286 4.1867533 5.7285175 20.911833 8.212645 2.2017972 -8.309659 -9.7745075 2.3755841 5.971824 1.9422828 0.50905186 -5.672196 -3.962565 -15.157943 5.986495 5.088708 -2.4239283 -0.18145415 8.076383 4.514329 11.853483 10.093291 2.699667 8.186856 3.1597624 1.2594982 9.381022 5.964211 -11.635616 3.657319 3.0463042 -1.5776762 2.6846607 -2.059596 -9.470388 0.7866885 -17.297356 1.0098398 -1.0972936 -2.0851517 -5.923768 3.2490854 -2.011528 7.519356 -8.044701 -5.3891344 2.9412546 4.365364 5.7364793 -0.15841743 1.157909 2.5601957 8.79013 -3.26685 -5.2982326 -3.0284266 3.777836 -8.186294 1.3190056 0.04062742 -7.443855 6.536371 10.912908 9.292372 -0.09790084 5.9784565 -10.331944 4.1354785 12.579314 -12.488872 5.3272924 -4.48997 -0.15165386 -9.398654 -5.032875 1.5874196 -2.6205127 0.056932647 4.96245 7.370335 9.077028 -2.7244399 -2.5531535 1.5697906 5.39116 13.011514 16.037855 -7.9143596 2.9702091 3.7344522 -6.6580467 -4.245642 -7.446589 -6.0318885 -6.9974074 7.9427185 11.171785 -5.9809976 4.5398 1.4108568 6.1556745 -7.2425585 16.08996 -1.1422417 8.597567 -7.1570287 -2.2770352 -7.3960567 1.5829502 1.3372304 7.8263035 6.0738854	Asn-Trp-Cys-His is a tetrapeptide composed of L-asparagine, L-tryptophan, L-cysteine and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-tryptophan, a L-cysteine and a L-histidine.
70680309	-0.85897875 5.80295 -5.2228217 -1.3192943 2.007878 -7.3499565 -9.376913 1.5928859 -4.965866 6.21741 5.1671586 -8.575989 0.913198 5.58409 3.514421 -0.621605 2.135842 -0.9602271 -11.45155 3.1802263 -3.2891965 0.28049755 -0.53436744 -3.278053 -0.2765629 -1.5807745 -2.9895606 4.469161 -1.6476284 -6.8427544 -1.7778543 1.2800239 1.492806 2.7131348 0.13339828 2.9287338 -0.11451443 1.4429761 2.3215256 -1.175502 -3.0051007 3.2697527 -1.0952388 -0.8388514 -3.3682306 -2.5792625 5.6664615 -3.9409196 -2.1575418 1.9561462 5.1559114 0.7270339 1.6504341 1.7597289 -0.6133063 -1.5366192 -3.8566113 -4.1539893 -4.7263846 -1.405452 2.3951063 -0.78605306 0.81987697 0.19806 -2.4369457 1.8720905 -0.5286628 2.2159135 -3.380923 3.684209 1.705028 0.06822601 -5.2828884 0.88617235 -1.9032884 -0.8401438 -3.5439224 3.677141 6.095622 7.4527545 1.9999458 -5.1716228 -0.8313414 3.359917 -3.8778532 -0.9213316 2.3034492 -0.07287648 5.276596 -1.8037106 -0.91614425 -5.9477177 -2.0516915 0.7852015 0.66497064 1.207385 0.90902084 -3.2984917 -4.4782076 0.054714337 -2.6592238 -1.3602479 -4.742464 -1.0705976 4.2218714 -0.36782527 3.5939832 -3.0351942 2.1043785 1.0910516 -5.3990726 -1.2900597 -5.177002 -3.0864975 8.088517 -2.7323992 4.660981 0.9621066 1.0766621 4.3161674 2.3761795 -3.6350284 -5.533883 -1.8168749 7.5593452 -1.9439836 4.923437 6.2788057 0.49854994 3.2391891 3.7163486 0.9992748 -4.866135 2.7297034 3.5570943 -0.45972887 -2.6961915 -5.6949725 0.99359924 3.3173287 -1.368158 -1.9081047 1.0032686 2.2269025 10.232345 -2.409776 -2.8207006 3.915741 -7.4489374 0.4524685 9.336173 -5.3042054 -8.848293 -0.34284404 -1.4090564 1.0734905 3.700594 0.85773844 1.29921 -5.3087916 0.23465636 -2.7526436 -5.2475443 -1.6661506 5.4989185 -2.9614336 10.943447 3.6583822 -0.7395749 -4.036029 0.39315155 -2.7557373 6.676616 -0.6462295 4.8192997 -1.6447678 5.537247 -1.4661242 -3.8381476 -0.81330943 5.114296 -0.71711046 -1.7691079 -4.376575 5.013569 2.067646 -5.74545 1.20623 0.20990483 -1.495187 9.98163 -2.484412 -0.30375183 -1.7933105 -7.0519633 -0.36973792 1.2929862 -1.2926807 -0.20979103 -3.5574653 0.46638066 -10.229089 2.0894759 2.2742043 3.3082643 1.2054112 1.7046771 -4.030542 8.916645 1.8004645 -3.428222 9.485417 3.0104823 5.5844507 3.4987047 3.809243 -0.52306837 5.830238 -1.3314114 -4.437447 0.9887364 -13.846668 -4.0483947 -2.0007222 -7.1612506 0.5360537 6.2210064 -5.7004633 1.7916565 -3.583563 2.4629803 8.465704 0.590964 0.1063478 -3.149934 2.2729058 -1.7091259 -0.9632546 2.3067791 -1.8345969 2.261443 -7.2422876 -2.2783232 1.731663 -1.9588289 -2.7303877 4.2298994 -2.1030807 -0.44027197 4.1390805 0.6017087 5.1578937 4.024563 0.27192515 -2.8335543 3.5734127 1.4484489 -5.6235538 0.63819754 -4.768256 -0.13342126 -2.2248397 -4.660335 3.1780453 -4.7601886 -1.286993 -2.747968 3.7192578 -1.0079459 5.198291 -0.18515268 0.5317295 1.5941803 6.7375846 8.297205 -4.9146047 5.2119336 3.7192247 0.8683614 0.6011363 -3.6620357 -8.70141 -2.3852613 4.2369804 3.696994 -4.041626 6.1978745 -1.2747288 0.36261597 -2.0628397 0.8101499 -0.98947203 5.112053 -2.7821321 1.5248302 -3.7959878 0.87896705 3.2541857 0.29510188 1.3369333	Phenazopyridine(1+) is an organic cation that is the conjugate acid of phenazopyridine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a phenazopyridine.
124202343	-2.3764238 3.5769749 0.54785395 -6.7956686 1.6434065 -9.671339 -2.0557241 2.5691218 -4.5439315 2.3453486 5.271117 -6.9636006 1.6732993 1.876835 2.2277615 -2.6280677 0.91883457 -1.6639115 -8.207821 4.550975 -6.7467566 -5.7426777 -3.1537633 -8.795578 -1.0980911 1.9702048 3.4956036 6.555933 -4.080631 -6.7538157 -1.098325 -3.6874871 1.6660893 5.8851542 1.9231477 4.8597245 -1.3444707 4.0813584 1.5075237 6.640034 -1.4666684 0.5562211 1.015077 -0.73150456 -6.981042 -2.1272135 3.6067667 1.1539649 -2.0572286 7.097839 6.2606077 1.677799 1.7894015 5.3203096 4.9182496 -1.2183846 1.1717222 0.34824377 -1.4130772 -1.3227009 -2.1994953 -3.5070488 4.3087087 4.4779468 -5.4125137 3.7596688 2.4219892 1.1749387 -1.3130828 2.0524564 1.3474518 4.124439 -5.601451 1.3378946 -3.8002424 -1.4336696 -6.018045 0.3786474 2.2389202 4.436401 -6.0493536 -3.6753397 -1.8846083 3.9154804 3.4729366 -3.7913961 0.0033735633 2.0399692 5.5767965 -0.03973694 -0.74529624 -1.0761408 -0.4247374 4.5313606 -0.27452764 -0.043118373 0.85597694 -1.1665826 -5.66068 1.2303624 1.1276317 1.1721138 -4.8309674 -3.9881902 1.8299974 -1.6190661 -2.6352527 -0.90107834 0.3835078 5.972527 -5.9546266 -4.820948 -6.397077 0.27261022 2.0320036 -4.689045 3.5591035 3.9807458 3.1270666 6.336665 1.5673261 1.165106 -3.8772173 -1.807393 6.813168 -7.041064 9.025132 9.824383 -1.5855725 2.5081162 8.055782 2.7629087 -8.065959 6.8798966 5.6122303 0.19469756 -3.5522013 -2.4489083 10.695875 2.1465979 -1.5289419 -2.1681373 1.6535611 7.427376 11.515632 -9.751928 -1.1142436 4.1199493 -7.557412 1.098974 4.0121746 -2.307363 -7.9306674 3.2730157 -1.8125184 -0.78038096 5.082367 2.9569745 6.240638 -5.4800463 -9.17283 0.5311844 -3.2987416 -6.587344 3.9920058 -5.1158795 11.175052 5.362177 -5.6644454 -0.8089628 -1.3089451 4.319482 3.625083 1.336307 0.75393105 -4.5635295 12.0153 7.381918 -9.976451 -8.800849 7.4664454 -2.4146185 -5.9894547 2.757772 5.7825785 3.0032551 -5.7111945 0.47443706 2.2393043 4.4814177 8.591435 3.645638 1.8887006 -4.90217 -4.0934234 0.76240474 2.6497009 1.7938862 2.067418 -2.3824036 -3.8014445 -7.323993 1.5056405 4.888318 -1.742841 -1.9678437 4.020466 1.5855232 6.0152135 3.6461642 -0.6568165 2.8205643 1.6403273 -1.1244185 4.557299 4.2225666 -7.5760655 0.9770608 3.1277215 -1.2174004 0.68553454 -0.08632142 -6.501718 1.7492757 -10.014848 1.5727179 1.200223 1.6288996 -4.67325 2.597477 1.5425624 5.1258144 -5.4804397 -3.4947975 0.37117514 2.4369812 1.5903882 0.2786665 -0.914047 0.74139905 3.7196934 0.3556006 -0.085140824 -1.9608867 1.5609863 -4.6487575 2.1104734 -2.0188968 -5.3951383 2.8386261 5.446353 4.9173784 0.27294955 3.1981916 -4.251181 -0.68643624 7.4741435 -4.855477 0.792663 -2.9448776 1.7157874 -5.6791673 -5.1384964 -0.37790126 -2.0856276 0.66808844 3.353368 3.1522968 6.5537577 -1.0982137 -0.44626155 -1.0794641 3.4187493 8.864535 9.351525 -3.0966039 0.42026788 2.62814 -1.1685656 -1.2799127 -6.902492 -2.8327823 -2.0697472 5.6980257 6.9020114 -1.0725855 2.9334023 0.9235112 5.5066442 -0.091625765 9.714153 -0.37621796 6.3093204 -3.8834336 -1.0515614 -6.2523837 1.455962 -0.5889255 4.834589 2.2162552	N-acetyl-L-methionyl-L-tyrosine is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-tyrosine. It is an acetamide and a dipeptide.
71296140	-13.211967 30.83688 16.798662 -3.0070903 3.146091 -87.09139 10.773639 -2.5707123 53.143955 19.176586 -1.9242742 -20.750706 -43.278706 29.264513 23.88354 -12.503024 24.248243 -39.21601 -105.71678 50.14586 -26.22002 -67.25209 -49.378616 -21.221285 -40.17654 10.040539 11.0596695 27.751514 7.4001894 -27.14042 11.1444 -8.456932 12.583714 38.90797 75.575294 -0.35789222 -22.725195 46.048157 9.852467 0.19953048 -48.196213 18.851608 -9.268879 4.142202 -13.116566 -1.4094782 -4.919472 30.955866 -3.8934324 93.55294 32.07297 -14.423342 45.210896 6.5013704 69.49518 1.170949 -17.845152 44.087437 -17.421488 -9.03277 19.445759 -31.931664 4.1545777 24.820623 -27.84103 0.08366668 20.361094 18.194544 -2.2033393 -33.752983 2.4530292 19.900808 -47.918137 20.256422 -0.22053361 -29.722656 -77.597694 49.778896 -3.23737 12.0906725 -44.467556 -31.135782 -23.897614 13.652787 25.704956 -11.115752 39.147297 11.152335 35.587666 -15.518483 -6.885847 -0.27247596 -1.8824897 16.14798 -9.478604 -21.964102 37.937428 12.677795 2.2646487 -17.01084 43.832134 -4.9373336 -60.453014 -2.22677 40.584183 19.056093 -6.204525 3.538148 6.6596875 23.572252 -33.357193 28.291912 16.438799 -8.245272 64.69641 -42.27 -18.416952 23.898075 45.793377 35.190098 41.241932 15.873196 -49.42678 -16.346926 30.435896 -88.37699 73.85949 35.039444 -55.582695 35.97876 -0.12794799 18.076248 -56.540733 75.307625 93.729454 20.477633 22.074032 -15.904634 68.52657 61.59001 -36.883118 -1.6322756 15.136909 19.362972 96.93744 -33.99059 -33.783543 72.58238 -56.685696 9.335705 38.202305 19.298664 -41.984047 18.382809 -0.3172122 24.780169 81.183624 44.530502 87.70287 -19.845182 -82.28992 4.6701035 -39.041714 -1.6441028 26.43882 -11.479509 123.20783 35.364433 -50.139206 -0.71973205 36.227543 50.41821 35.699226 -9.424935 -14.6860895 1.5596381 57.32708 56.569622 -14.330992 -10.1095085 -47.921627 10.655936 -43.4453 1.2417603 4.4591084 -16.776268 11.643646 -35.05686 15.892068 -4.074104 28.85379 23.63721 11.680177 30.086668 5.046773 30.925167 7.666861 3.7596896 9.968722 11.144526 3.5320497 -7.229626 24.45607 61.14385 23.42358 -4.2526565 -10.724134 3.4507432 -2.990689 35.40223 8.588745 -13.284032 -33.857998 -18.53569 -23.364885 37.902943 -9.04709 0.7155165 20.453348 -25.974846 -10.155859 -3.1875374 -2.878457 41.561436 -18.646326 -42.208187 -43.48612 14.759339 20.305548 22.885805 -0.37983346 11.565647 12.03195 5.284413 -10.241682 7.020856 47.757298 -4.3793573 -62.49579 -28.091337 -13.507125 -4.855343 -1.7035096 -12.105806 37.113834 10.961961 8.131967 -32.2489 -11.649184 -10.541391 15.474051 14.677224 -28.161127 26.081476 27.96324 37.500534 0.5308121 -64.920044 -27.851921 17.652143 -32.081608 -27.876566 10.540018 -6.952701 9.557254 -18.104897 30.54058 25.756878 45.519592 -10.0401325 4.932933 1.038387 6.424213 4.346231 67.350426 60.478878 -8.239845 -30.009178 32.94075 29.465946 0.8782641 -13.011052 10.815384 3.1205919 43.296486 -39.70585 -26.269224 -18.07873 54.2115 14.51348 22.450916 -27.201216 76.67022 -7.919784 19.630445 -66.38209 -12.373344 -17.38419 36.483837 16.681448	Beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->3)-{beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is an amino oligosaccharide that is a dodecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a linear trisaccharide chain consisting of mannose linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue which is itself linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
5280866	6.4076457 5.8150806 -0.15691552 -5.046924 -5.653193 -4.7942295 -8.522298 1.1112974 -5.871713 8.955078 14.398206 -6.171942 6.7888494 8.8071165 6.1175547 -6.1094894 9.090219 -0.070500255 -10.212385 2.9862502 -0.5237265 -8.048352 -3.4544868 -4.9260406 -6.895674 0.95052874 6.3381114 14.952969 -2.5941563 -9.302507 -1.5067168 0.7241564 -1.985793 4.372186 11.735467 4.8931994 3.9646971 0.70841193 1.1579694 0.48198688 2.4488108 0.76860046 5.3355846 -5.6756005 0.10620299 3.6605673 0.949029 -3.2690973 -0.6336505 -1.7977668 8.523599 -1.2762928 1.7565441 2.364868 -0.34268215 2.470341 -3.789954 1.8292956 0.5030903 -2.0697343 6.609073 -0.8442818 -2.8991363 6.8380337 -3.042578 2.2376401 2.0791035 3.6763413 3.3231645 -7.55916 4.965042 0.42531714 -10.683971 -2.2387617 -2.4324033 -2.387976 -6.6414213 6.9751687 5.8981256 6.0314713 -2.255621 -1.2073542 0.2690174 8.31618 0.30799717 -2.3366356 -5.1782956 -6.079952 6.3498473 -3.1616993 0.64372045 -0.21681966 4.7240844 2.210235 -0.63949007 2.2681303 0.65429765 0.47070408 -5.466257 -0.64897144 3.2388744 -7.4678006 -4.078185 -0.6495776 -0.2378442 4.215092 -1.7959483 -4.376428 2.702085 2.3946962 -3.7601233 2.7037373 -9.229784 -7.122519 2.2198303 -3.9459763 -2.457199 5.0141644 3.778183 9.240218 6.197861 -1.8221655 7.238758 -0.122526765 6.732276 -11.65043 7.806696 3.3967898 -2.4102557 5.9224806 1.7918602 -1.2734225 -8.834413 2.001098 5.0352845 -0.03768023 -0.55318534 -2.178015 9.940867 9.201655 -0.6151419 0.66640043 0.6284735 3.941114 4.707026 -14.318919 -6.4580927 3.8829284 -3.5699284 -4.179527 -4.602285 -2.672297 -8.913026 3.5598812 4.900972 -5.005667 -2.7594328 5.061652 7.8580747 -5.490176 -4.402313 6.624223 0.9566066 -4.188959 3.1144888 2.7766542 2.0371716 8.525766 -5.8534303 -1.9081931 0.48412395 10.525457 -0.88388985 4.1385574 -3.136031 -0.1548275 4.0104046 3.5717738 -1.4127892 -0.111238256 2.069811 -0.12584281 -7.9757457 -2.8527226 0.37879044 -1.261234 -11.074734 3.200507 -2.5636148 -0.13192613 5.5177546 5.5407104 3.768552 -3.4010785 5.7792015 3.4914887 8.821837 -4.094282 4.7829323 3.6956267 3.8698988 0.4974178 0.8119103 3.1973886 -2.5554197 -0.28141102 4.12939 -5.0239687 6.5488954 -1.737076 -1.681972 5.8550453 4.702299 -2.919056 5.0402427 -3.4685662 1.8274324 -3.3053374 1.1003939 -0.3182767 3.1938963 2.5402899 -6.423538 -0.49997616 -3.4809341 3.0082526 0.60548514 0.51863086 2.3799984 4.0970583 0.84907126 6.3700795 2.042104 -6.377234 1.1559505 -3.5170016 -2.1556299 -5.6928673 -4.0586066 -9.3489895 -3.4373338 0.61534715 -1.8354315 -2.1744602 -3.5590851 3.5674267 -2.7211325 2.9506958 -4.881349 2.7872963 1.0793052 3.5461335 1.1679608 0.71590436 0.77778953 -1.518146 5.8673306 0.08383292 -0.7663964 -4.708478 -1.9741453 -3.4857814 -7.948266 -1.03366 -5.802746 4.302959 6.5058413 1.2176459 3.5396948 -1.304386 -1.594788 -3.3575952 0.033233125 5.436439 -3.5688539 0.9778261 1.3028032 8.351781 2.384299 -1.7897253 -10.481019 7.316118 -2.9574091 2.0470905 1.8510362 1.4602004 -2.1678412 2.0953703 4.3384514 6.6530137 2.5449986 3.063801 3.110686 2.022333 -3.4705324 -3.8232422 0.68342906 2.2622736 1.7095696 3.3319142	All-trans-dehydroretinal is a retinal which contains an additional double bond between the 3 and 4 positions of the six-membered ring, and in which all of the double bonds in the side chain have the E-configuration.
60809	4.275191 5.8465405 -2.7111726 -4.2089925 1.2263587 -0.5778888 -7.962148 2.3263307 -2.96196 3.0543337 4.3269596 -5.6927233 -0.5202849 7.8115726 0.9728271 -2.1096203 3.059828 2.020588 -4.4460816 3.1811712 -4.2707534 0.08641851 -4.2104125 -5.461318 -4.3067675 1.0968052 -1.2877668 6.9703207 -3.6554637 -3.0046399 2.4239912 0.31143758 0.42159882 5.8855844 4.448141 1.9118865 0.7005434 4.199571 -3.2180007 -1.1373609 -2.6128788 -0.9724579 2.616007 0.28953463 -2.9552402 -1.1931856 4.6201267 -4.2265887 0.8814702 0.78990513 4.1301985 -1.398119 3.5523107 0.9814248 -1.1840591 -0.36101028 1.0044338 -0.8301768 -3.3935153 -3.023218 1.7884715 -5.353716 -1.1333054 7.992545 1.0515065 -1.1934922 -1.7188458 -1.087147 -0.6458753 2.6212466 -1.0614471 -0.0019792616 -2.9964619 -0.9792163 -0.64896506 0.28267372 -1.7175226 6.770079 5.4145217 3.8019445 -1.4307356 -1.6607227 1.5801772 5.399523 0.28800628 -1.044364 2.960394 -0.8695324 11.732404 -5.5204825 -3.3438506 -1.5650611 0.71709937 -0.995585 -1.9820915 3.8722959 -0.53570014 -0.96085495 0.5407407 4.1473947 1.7853941 -4.1298604 -4.788071 -0.9097233 -0.50554025 3.2366104 0.9232023 -1.6237019 -1.6565022 6.4351397 -2.930125 1.0393109 -4.4445496 -2.0892015 5.5537677 -2.9978905 -0.74129134 2.3980508 4.1554904 6.0751734 4.651407 -0.73484886 -4.5851555 1.9923278 5.804648 -8.723588 8.970517 4.8441987 0.20006794 5.2889867 5.696787 -2.3518314 -7.413202 4.56694 8.148904 0.73163545 3.0978012 1.0425946 4.6171465 3.5888128 -3.657905 0.49555954 -0.09917283 2.9886222 4.1790433 -5.805516 -4.1159124 6.6954284 -6.342183 2.3084943 2.556457 -1.4793602 -4.5446105 1.4160765 -3.1344426 -1.9367754 2.5475068 5.1446724 5.708666 -4.2783065 -3.3521447 -0.30227602 -9.058105 -2.4938288 1.694907 -3.6406834 5.8293567 4.078309 -1.1910044 -0.029845528 1.0124806 1.1794392 4.0207434 -0.5648929 0.336872 -1.0388715 2.2380831 3.6383762 -4.799441 -1.386251 2.2088935 1.9800088 -1.7666562 -2.0760293 5.646432 -0.3096875 -0.9782839 3.6368809 -0.25450754 3.4276845 6.3587303 2.5684674 -0.012010783 -1.4910505 -0.8944719 -0.92436105 -1.3880922 -0.22034016 1.6534021 1.9003677 3.621569 -3.4930477 1.8802489 2.5777192 0.9754861 2.3518243 0.6475449 -1.8488337 1.4151671 3.9096668 -0.87969863 1.2485143 3.401297 1.4138457 2.750437 3.8470232 0.13273361 0.16441071 -2.610141 -0.18388665 3.5698206 -6.1028028 -3.9301171 -3.0126488 -7.7900567 -2.4296515 1.8737926 -4.382719 -0.6650999 0.031977713 -1.5007193 1.8413163 1.6233299 -4.2689614 3.0719929 3.4872625 2.4158294 1.4503471 1.2299277 0.034481958 0.06794581 -5.2234793 -1.5665276 -0.915905 -0.91990733 0.7350797 4.4268203 1.8734298 -2.2375355 1.1527632 3.2277102 2.74881 5.2011366 -0.75746363 -2.8363433 0.61370194 4.3340335 -4.2007875 -0.68291086 -6.1519723 -1.0080545 -1.3966105 -5.47717 0.4774527 -0.6981168 -1.3166902 -2.2807941 -0.5523912 3.0068944 2.9825995 -0.3798371 -2.029031 0.86365604 3.9361508 5.9863505 -2.9259393 -0.9807216 -0.9756675 -0.8827522 -3.1697927 -5.4260716 -1.7770131 -3.8621728 2.2136714 3.904497 -1.7678131 0.8390342 -0.50589484 1.7194124 -0.30406263 3.1865323 1.1237953 6.415773 -1.6578225 2.1169357 -6.8646173 1.0045353 2.1920514 -0.97751063 2.3120718	Xanomeline is a member of thiadiazoles and a tetrahydropyridine. It has a role as a muscarinic agonist and a serotonergic agonist.
53483953	0.39977074 2.2753112 -1.0903809 -3.3201358 -4.121707 -3.6347592 -4.7464714 0.9152468 -1.3682652 2.923176 9.314029 -6.3253016 3.4177787 7.9622655 3.8594873 -4.247484 4.7737517 -1.2650973 -9.32399 2.785133 -0.6027324 -4.130562 -0.32978064 -4.8108835 -3.4201138 -1.0859889 2.1791878 10.091359 -2.7730186 -4.603852 0.18223636 -1.131699 2.2687917 4.1248856 5.0017414 5.0543604 1.0038863 2.1731896 2.4448361 0.05154694 1.9421434 2.0465786 -1.3969028 -6.2512536 1.1639221 -0.47010055 3.209698 -3.4992628 1.3919457 1.7215109 6.0951796 -1.744298 1.2781115 4.929034 0.60874933 0.8455312 -2.593362 -2.11481 -0.7027007 -2.2869637 0.10882719 -1.0222497 -1.4287473 4.297187 -2.1973677 1.1650282 2.491946 2.3029416 2.4729831 -1.5493236 4.1070895 -0.17354076 -5.2182484 -0.1596085 -2.7898133 -2.8686652 -7.2792315 7.0499644 6.0737085 5.448555 -2.738695 -3.3434465 -0.15531869 3.5823777 1.9688482 -2.0091517 -3.9394472 -3.1590233 6.4461575 -2.7612603 -2.6085913 -1.4156471 3.2770538 1.1392746 -0.61311 0.5932281 2.965388 -0.27250236 -1.342378 -0.48316664 1.7946621 -5.6227527 -4.1394835 -2.174202 -0.55924875 3.1441555 0.16111 -4.229997 3.121649 0.51352805 -2.9208992 0.5003065 -6.055355 -3.3091924 2.677581 -2.170844 -1.0248609 3.0153215 2.3887346 5.5606174 4.2366967 -0.41338074 1.9092171 -1.9244511 4.4495296 -8.631793 6.4254117 3.4468517 -3.411235 3.5038896 2.2112439 -0.1399571 -7.417281 2.517526 6.1471767 1.2223572 -0.41213936 -1.0176463 6.691289 7.6938853 -1.3991977 -1.1053429 -2.7706378 4.0425797 5.944529 -9.668623 -2.6066613 2.854937 -3.147507 -2.0787725 0.21075067 -1.2471813 -9.03923 3.1575065 1.2708029 -0.92438823 1.3011345 2.22682 4.44269 -5.588303 -5.69106 2.8064942 0.15109155 -3.8279185 6.507785 -0.9394267 4.119697 7.791982 -4.638979 -1.3357054 1.0664222 6.5225487 2.2339978 1.6132691 -1.2353871 -0.89567995 5.641365 3.6594148 -2.3073866 -0.42134696 2.2863152 -1.3447671 -6.81583 -1.6079702 0.63890666 -0.51225024 -6.7272353 2.5444462 0.218356 0.21789631 3.14364 2.3836305 2.970006 -0.91610146 1.0341363 0.95595086 4.790435 -3.1730564 1.645328 0.8733012 0.10530947 -0.7008225 0.39016402 3.7890663 -1.9701593 -0.86515516 1.1944048 -2.822486 4.52544 0.44032785 -2.2025192 3.7438033 3.1827514 -1.525527 3.5426698 -0.6677993 0.78640914 1.3378377 0.18053077 -0.08943954 0.99646896 -0.08755967 -5.9665394 0.23456112 -4.0161676 1.9498832 4.44477 -0.6569949 0.31604862 -1.3891188 2.5788155 6.90781 0.33811823 -3.6646276 -0.41432956 -1.110023 -2.3401878 -1.7291433 -2.6627057 -3.3034675 -0.13353506 -1.3361346 -1.880974 -1.3600829 -0.024423078 0.87524927 1.7403655 1.0388594 -3.7682867 1.2509413 1.0098456 2.165271 2.950415 0.10203543 -1.8080239 -1.8883891 3.3890877 -1.4541446 -0.07693347 -5.200794 0.2019277 -5.1652365 -4.110886 2.2209008 -4.4368334 3.4427047 0.93901205 1.5613861 1.2519021 1.1659956 0.28025305 -3.7446263 2.6011798 5.105267 1.9454945 -0.82400507 2.0435436 5.3835783 2.4005232 -0.6892601 -9.470342 1.8433473 -4.1421356 3.85444 3.0277731 -1.0402293 1.3956811 1.1189108 3.9344501 2.5177624 2.7242665 1.5719008 3.483381 -1.8004119 0.8993604 -3.646419 0.38414186 0.52494276 1.0429317 3.1953855	Nigerapyrone D is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is a member of 2-pyranones and a methyl ketone.
57399039	7.3114123 11.016747 5.3542023 -4.1762137 -5.8254113 -20.317875 -4.792884 -2.8556247 15.437428 13.438578 10.585795 -14.016385 -11.7989645 22.454842 9.035143 -0.7273644 23.025457 -10.069099 -30.087595 15.571268 -8.212464 -28.470833 -20.070908 -2.2850683 -19.811968 6.5347304 0.47288862 22.824837 0.63174754 -14.783518 4.633753 1.6874657 -0.367373 14.33094 29.278152 -1.2232159 -5.8949766 16.148666 -4.822669 0.31243306 -18.530048 8.43161 19.85505 -3.166877 -5.2792964 -0.9953145 -0.11624197 5.0949836 -4.5733128 21.997179 13.569767 -12.022644 12.43052 -0.0016116574 14.173635 14.269333 -3.7106144 19.837725 -3.8791902 -2.141388 14.197291 -16.88486 -4.285256 23.596573 -10.890561 -6.0310597 4.452689 6.9206843 1.0698665 -11.789216 -7.949289 4.31371 -16.907036 1.380926 8.275503 -9.929348 -11.680518 25.413073 2.1972978 8.67553 -10.731593 -8.8624935 -4.92415 13.09024 7.496128 -7.738127 11.976203 -4.751252 20.202766 -6.8355227 6.2014995 -3.0642805 -6.4429493 5.5279813 -0.8209791 3.7543335 6.5303626 8.71347 -9.578184 -6.789996 8.542022 -14.152658 -17.929808 2.4453464 13.575768 12.441529 -8.385041 -12.095625 -2.6898763 15.363298 -15.888539 13.4098215 8.741172 -3.9447632 22.840277 -14.338722 -3.9212556 0.17245203 16.42616 17.660002 12.552897 8.479835 -15.676797 -5.8465323 16.972878 -31.216948 23.190987 9.560435 -13.824912 17.38039 -0.26126608 4.987872 -22.156752 14.303578 30.52395 11.513526 9.427683 0.6463442 25.94736 20.500017 -15.89111 1.8613594 6.6934342 8.398458 20.525942 -16.08607 -17.342592 18.661201 -14.53082 2.1974316 0.4323128 0.38284078 -16.608677 7.018743 7.464361 5.2150946 19.950056 15.494445 27.328646 -9.228467 -19.541931 4.164754 -13.784847 -5.56604 -12.199887 0.038726695 36.08384 8.404483 -15.328579 -4.201339 11.0431185 17.828625 5.563287 -1.5659457 -6.2294555 -1.5920827 7.974597 18.001114 -5.395378 2.3221068 -16.326866 7.370127 -19.142208 -0.49231166 9.838733 -3.1420133 -5.3521104 -4.3026943 3.850739 -0.11254656 17.483341 11.397727 7.3617806 -4.120867 7.4422317 7.458531 12.141553 -1.608819 4.036101 5.808245 4.3657694 3.5792885 11.985712 22.500711 9.622483 4.583391 6.8516154 -0.81424105 4.070574 15.337018 3.6328673 -3.7106233 -17.699522 -13.631245 0.049024954 8.430682 -1.5006807 -2.6393955 7.4454546 -0.81103003 5.9327703 -8.297508 -7.3833733 6.336221 -1.7798136 -21.969906 -12.492605 6.013123 8.444395 12.867382 -1.0081012 2.35903 8.382961 -4.461821 0.44619936 5.1235695 15.0366335 -0.26237044 -15.464769 -19.950903 -10.365161 -1.684638 -9.4319 1.8967143 -1.2033207 -1.2815849 -1.563953 3.1390297 -7.1822205 -9.37184 3.5170398 5.277957 -9.267783 4.8294597 8.100077 20.160418 5.1763887 -18.05746 -2.0224104 2.0865474 -18.884691 -2.0460641 -5.108481 -0.20645961 -2.6190863 -11.585906 10.380894 1.6555954 13.397649 -6.7465644 1.517072 0.40147424 -4.767769 16.176743 21.332115 12.094281 -5.085354 -2.3361664 1.594095 -3.4111915 -13.397706 -7.474251 -0.33598244 -0.50773764 6.4332576 -14.574858 -20.301596 -3.5502596 22.417103 9.288375 11.324587 -6.4598413 33.398476 6.142034 -3.2076654 -28.554392 -0.24554814 -8.18648 10.987293 13.257824	Dipsacussaponin A is a triterpenoid saponin that is the disaccharide derivative of hederagenin. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a disaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin, a diol and a beta-D-glucoside. It derives from a hederagenin.
644101	0.35246745 9.581088 4.8491707 -0.8323718 -0.15163061 -17.57811 1.9570973 0.85755706 10.337228 4.4443903 1.7750791 -5.589767 -7.0700483 7.655811 3.460893 -1.9668207 6.396028 -4.963708 -21.566238 10.684553 -4.9399133 -14.104533 -11.2030115 -3.5570805 -9.754539 3.2540035 1.2248845 6.4605722 0.48936275 -5.2864404 0.945975 -1.1130763 3.2031066 7.7438216 15.258141 0.10191026 -3.1529844 9.192143 0.28391576 -1.6877716 -10.127756 3.9510036 -0.6189038 -1.4439518 -4.941654 1.0781882 0.15621026 4.957311 -1.5198916 13.616796 6.8577056 -3.2517493 7.0726957 1.7509642 11.143477 1.2430091 -4.3606105 7.2468333 -4.3751564 -3.6334944 4.722341 -7.404474 2.3141832 9.158256 -3.715372 -1.0210111 2.0008638 2.948328 0.71734846 -6.0579996 -0.52056205 4.7754307 -8.827036 4.3662395 2.481959 -3.271435 -11.40944 10.875021 -1.8170466 1.9693456 -4.2044735 -6.112658 -4.193546 1.2459345 1.3137796 -1.2146201 9.989845 2.57482 7.6024475 -3.026268 -0.10805535 -0.9032892 0.5277489 0.6678867 -1.3630568 -1.4704866 9.434592 2.8408813 0.6265829 -2.5685787 8.826156 1.0095627 -12.120731 -0.68926275 6.078279 3.0316978 1.8127768 1.5102603 3.0097816 5.5953746 -6.3676767 4.107043 4.181724 -2.4957256 14.112389 -7.3953805 -4.0421867 1.0382838 8.383599 6.7917285 8.526669 2.5553632 -14.454705 -1.8337694 4.7464614 -15.585996 11.949608 7.9606214 -8.425417 8.63042 -0.119594574 4.280887 -10.492105 12.485985 20.615688 3.304457 7.9839816 -1.7067461 14.8389635 11.169767 -5.6997156 1.3239942 3.1632855 3.2503939 18.588217 -8.188673 -7.922723 14.626401 -10.996252 3.0422568 8.45228 3.9256814 -11.313593 2.3262644 -0.5544925 7.36227 15.668575 10.490647 16.203476 -4.689991 -12.804977 0.67067486 -8.762977 -1.889097 3.215949 -2.8488295 25.379494 4.6546955 -9.265273 -0.3088067 7.6974406 10.251718 7.8132606 -3.8586721 -3.824106 0.5577796 12.69169 8.762828 -0.7051937 0.5353017 -9.415721 0.42375416 -8.9737015 0.38134038 3.384882 -1.6526605 4.496618 -6.2491264 2.2450564 -2.169165 6.65609 6.421099 2.396994 3.5558834 0.9409306 7.56159 4.552297 -0.0108612925 -0.48430622 0.97794396 -1.1825787 -1.0370501 6.5685253 11.177289 5.718282 -0.5322287 -0.63006085 0.35157654 1.9029545 8.97799 2.7683077 -1.2078236 -7.55467 -4.5152106 -3.6716897 5.1261315 -2.785725 3.465622 7.991329 -4.0202074 -3.1178148 -3.6448278 -0.4634433 9.084137 -3.4891872 -9.64283 -8.354102 2.831626 3.8997588 2.190308 1.5806475 2.5380561 1.6047008 3.477653 -3.8407729 -1.3547192 9.764629 -0.42861116 -11.458455 -5.907038 -2.4347184 -1.6452076 -3.1415992 -0.7993016 8.514657 0.63990504 -1.3923342 -5.4879494 -0.8166079 -1.9560181 2.9183471 2.6256561 -5.470293 4.0834236 6.0602865 7.6086373 -1.2008134 -12.730868 -5.759997 3.3802617 -7.3055234 -4.5458984 2.8232744 0.7069276 3.520316 -4.6854806 7.0505104 1.5326009 5.2320766 -3.3587403 1.4331254 2.3719966 0.75547105 -1.3077282 13.538971 14.315612 -0.9817176 -6.7852364 3.752363 4.8798866 2.3979416 -4.465566 -2.3178856 -0.77126426 7.00774 -8.815369 -4.6076884 -3.7191446 9.585144 3.039097 3.8556917 -6.8176527 15.443368 -0.88745 2.4152257 -11.957698 -2.4625523 -2.0007985 9.046897 5.7950625	Sucrose 6(G)-phosphate is a disaccharide phosphate that is sucrose carrying a single monophosphate substituent at position 6 on the glucose ring. It has a role as an Escherichia coli metabolite. It derives from a sucrose. It is a conjugate acid of a sucrose 6(G)-phosphate(2-).
7349658	-0.766767 1.9179293 0.5532549 -3.4591868 -3.059095 -5.144704 0.15512301 0.39635986 -0.68778527 0.55540335 2.8248296 -2.8373308 0.0066886963 -1.5188625 -0.785321 -2.0633314 -1.3994226 -1.5257105 -3.436202 1.6540705 -3.9921477 -4.183418 -2.1674583 -2.790246 -2.2337222 0.18127224 2.5589845 1.7769878 -0.5885748 -3.0365791 0.6631374 -2.9795065 -0.08832138 2.7751045 2.4123704 2.6438293 -0.66594553 1.2533163 0.36710882 4.4091372 -0.76825094 0.33362788 -1.0693119 -0.734937 -2.2970142 0.30392972 0.6228896 1.1725998 -1.5091547 3.274054 4.2811 0.55807555 0.87451136 2.8757935 3.1971889 0.23156826 2.765278 1.4306946 -0.70480764 -1.0335283 0.6331937 -1.8675826 2.4011033 1.578989 -2.9345343 2.1877184 3.6914842 1.1563083 0.15235628 -0.02892188 0.7271295 2.9847937 -4.297166 -1.6560476 -2.3529513 -0.5610409 -3.6120293 -0.4706787 0.2762071 2.5965738 -3.6743166 -2.325494 -1.8615524 2.196508 2.421543 -2.5921423 0.0280236 2.0113707 2.3686266 0.6985226 -1.2225336 -0.44522488 -1.0789343 2.4742913 -1.3075022 2.0498757 1.4974306 0.3460242 -2.2372231 -0.11790167 2.0937617 -0.7848551 -2.2849703 -2.13321 -0.06417711 -2.11053 -2.9813805 -0.27564442 -0.57735795 2.30976 -1.9988214 -2.74471 -2.8322728 0.56414354 2.28845 -1.3889784 0.58818215 2.5117605 1.8159072 2.528321 1.2311072 -0.22175479 -1.499213 -0.5207379 1.698367 -3.0436547 5.328471 4.911947 -0.9712488 0.75143635 3.3594825 1.611562 -4.39614 2.8487146 3.2916298 -0.4501089 -0.62237805 -0.36129403 6.844625 0.7051704 -0.7539958 -1.6933221 -0.45718494 3.440707 4.0156145 -5.2505836 -0.09666767 1.8860811 -1.2771375 -0.8217604 -0.75577945 0.2162638 -4.2341566 1.4555964 1.4511114 -1.2276872 3.1241643 1.1285784 3.3101525 -1.737355 -4.209423 0.70919454 -1.0442758 -3.1008368 0.90962404 -3.2479818 4.312104 1.9820379 -3.0293105 1.0151558 -0.41640472 3.7313366 1.0502231 0.9806257 -0.9907644 -1.8248281 4.7649508 5.7502446 -2.7361162 -5.197339 1.8282728 -0.16138074 -2.73709 2.5770772 1.399007 0.23000386 -1.84445 1.5463932 1.5944471 2.4444528 3.0528336 3.1241927 1.362151 -1.9985961 -0.4649464 -0.012668967 2.4548218 1.3953013 0.6685496 -0.7390561 -1.6177332 0.15784475 0.94458246 3.0310435 -0.8384713 -0.44930905 2.9096627 1.2866411 1.6882279 1.7873267 1.209823 -1.1202601 -0.31551352 0.62996346 1.3691174 2.5870547 -2.9027677 -0.6218111 1.202207 1.1656927 0.43410578 1.1988232 -2.1687002 1.4270477 -3.4820862 -0.11443936 -0.45948508 1.623903 -3.1057758 2.349528 -0.18972997 1.9138232 -3.188377 -1.2221664 2.852015 0.33761704 0.9528769 -0.5920811 -1.6324003 -0.12748867 1.4562539 1.3283073 -0.14704007 -1.2539341 1.8857558 -1.5340091 -0.6420252 0.31058392 -2.4051075 0.3645537 3.2868185 1.2407397 -0.13589889 2.3778257 -1.2979372 -0.21766487 2.2707815 -1.0133907 1.3362595 0.19686586 0.807357 -2.5017054 -0.597247 0.74263865 -0.36443943 1.6464965 0.81104803 1.9784207 3.6577272 -2.4007943 0.042371318 -0.21146256 1.1024584 2.5515983 3.4658127 -0.17510156 0.8270897 0.11200878 -1.1368562 0.017376259 -2.2415872 1.3691304 -0.0527931 1.408886 3.396048 -0.8386029 -0.3180824 0.9828967 2.0590696 -0.5544484 5.9972334 -0.7193402 3.2410855 -3.5185068 -1.8242116 -4.732672 -2.1000137 -0.28431746 2.9050179 0.6851921	N-acetyl-L-threoninate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-threonine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-threonine.
1550884	0.8513677 4.409489 -0.11200162 -2.8827057 0.017239526 -4.1531243 -4.7816772 2.9673727 -6.4800067 4.062917 6.25542 -4.353947 2.8127685 1.3255148 1.3997706 -3.3382864 1.9555414 1.7939382 -5.8296175 1.3849032 -3.0831342 -1.2369175 0.24284372 -6.150964 -1.7182646 0.80169415 0.86688805 6.297515 -2.786745 -4.4698997 -1.5674013 -2.4057572 0.16611555 2.4262767 3.1360872 4.257 1.2290012 4.082207 0.19930334 3.1123967 -1.3612187 -1.7064489 1.6515952 -2.1411338 -4.1774073 0.037048694 2.8117526 -1.1680747 -1.3592758 0.99610925 5.769441 1.3453705 2.5092554 2.6244216 -0.9316038 -2.124179 -1.6596116 -2.8712385 -1.5481384 -0.7097768 -0.37816647 -2.473497 0.12677273 4.974599 0.9018326 2.8986757 -1.0425987 -0.7697812 1.6721385 -1.6124122 0.6542423 2.0835497 -3.5006053 1.5768867 -1.7801354 -0.6340165 -2.769745 4.3158135 2.2078807 3.5094523 -0.61324877 -1.6979493 1.0949328 3.01423 -0.9343413 -1.4866886 0.4899634 -1.736179 5.994692 -2.0178173 0.7025341 -0.46262354 2.3096573 0.90392274 -0.044317532 -0.22458425 0.26815212 -0.7768041 -2.131186 1.3885038 0.7099095 -0.44448435 -2.8935683 -1.6269182 -2.0659926 2.5516956 0.6527426 -2.2032142 2.4757833 2.5821986 -2.116597 -0.9609649 -5.862643 -2.6326497 1.0887777 -1.2170725 1.0041864 3.278995 1.6392124 4.885486 3.895563 -0.037520345 -1.4817569 -1.0180032 4.9174747 -7.651022 3.7728448 4.7945113 0.8824648 1.5260378 5.472901 -2.0603368 -4.591768 1.781847 2.913126 0.58096784 -0.4727969 -2.9537573 3.9406183 2.33769 -1.8619816 1.5279521 0.07147916 3.7035532 7.009889 -7.8410606 -2.0443795 3.372634 -4.0573707 0.95684904 3.7608042 -2.9893556 -7.516989 2.0315742 -0.826502 0.22433552 1.141512 2.4021218 5.363998 -4.098586 -4.2884274 1.8105036 -1.7760316 -3.0980425 4.88387 0.026631728 4.874815 5.105333 -2.9214206 0.10534842 0.3035129 3.0784926 1.6617386 0.960793 0.36944878 -1.6975112 5.9407697 0.3848837 -5.854949 -4.325286 4.4990034 0.027132168 -4.372364 -0.5473086 3.6278093 1.3334373 -5.4085493 0.6467512 -0.5765159 1.7578535 3.855133 3.1230633 0.036558975 -1.7792283 -1.6478425 0.0065371245 3.8698912 1.4335562 1.535943 1.1739564 -1.0685768 -3.8656697 1.8314234 2.2240725 0.6892886 -1.7034177 1.2943146 -1.2650763 3.976303 1.4702349 -1.9018421 3.7572603 3.700254 -2.7673428 3.2270715 -1.4378159 -2.476147 -0.8666512 2.7509146 -2.6498744 0.10274819 0.3789733 -4.884637 0.0841966 -7.756748 2.8292215 1.0017738 -0.32057202 -1.9240568 0.9519396 0.9900474 4.4201365 0.080332495 -2.4785495 -0.45933706 -0.60014284 0.27814424 -1.4730948 -1.4413244 -1.4571581 -1.1812941 -2.1063578 0.48976701 -0.9143317 -0.345336 0.33603612 0.5394522 -0.25930563 -4.0699472 4.4447103 2.093377 2.696075 1.5899159 -0.35679424 -0.70427513 -1.448657 4.210203 -2.7887857 -1.9281951 -4.1206994 -0.042446777 -3.5350647 -3.948849 -1.8556585 -1.5358869 0.27301222 0.83642966 -1.0598034 2.9920006 1.1232398 -1.0571122 -2.5656073 2.0273387 4.0442433 2.237983 1.3612477 0.7468127 3.0349958 2.2844985 -1.622659 -6.2000895 -1.477702 -3.886313 2.6379733 3.4225996 0.93751156 2.9620373 -1.2843786 3.505837 2.8826969 3.446476 2.3837032 3.2544947 -0.35155398 1.7865105 -3.0277839 1.6964561 1.1706291 1.636665 3.2509024	Alpha-hexylcinnamaldehyde is a member of the class of cinnamaldehydes carrying a hexyl substituent at the alpha-position. It derives from an (E)-cinnamaldehyde.
4498	2.0286832 1.9230534 -1.2121904 -0.7328713 -2.2739282 -1.1827564 -1.1055769 0.0034496486 -0.8994666 1.001478 0.35012332 -0.8237866 -0.6722876 0.7093334 -1.4449213 1.5664507 3.0348384 0.6788467 -0.5130807 2.8420904 -2.6259646 -0.40286076 -2.2596002 -2.5357988 -1.5771283 0.52191657 0.4800431 2.5381043 -0.976716 0.2866213 0.22006364 1.7281656 1.4091557 2.4602816 2.7803004 0.02363503 -0.48847005 0.76128364 0.13363527 0.55705273 -2.2951097 1.2499738 2.1784635 0.68159354 0.045445845 0.45733047 0.62124556 -0.49476457 -1.4941633 1.0004354 1.1920714 -0.4083865 -0.06374828 0.45230505 0.2747611 1.8588054 0.58425796 1.8099118 -1.7820641 0.08357541 1.4203645 -0.7643917 -0.17285314 2.7084553 -1.5715269 0.6131502 -0.44456357 1.7758019 1.1057402 -1.0562043 -0.19160496 3.2245107 -1.6094705 -2.3469539 0.6764282 -2.708816 -1.1798416 3.0348914 2.3950365 1.611412 -1.9744039 -2.4556377 -0.33845803 2.815217 2.671963 -2.7787507 0.45388353 -0.4650654 4.143698 -1.7226424 0.4590277 -0.7610437 -1.6201212 2.7014832 -2.1730762 2.0887542 -1.7997928 -1.5994856 -1.9194791 -0.30799872 1.5111517 -3.5081594 -3.4544826 -1.3391492 2.6949856 0.1851391 -3.0049336 -1.5794139 -2.242333 3.0342667 -0.6044172 -0.42741603 0.8424763 0.5529397 2.6936364 -3.9221275 0.15785418 1.1580458 2.026328 2.3706083 -0.40199596 0.45610136 -2.7840407 -1.8449271 3.0867708 -3.0416353 4.7924724 1.3978665 -0.66258335 2.357215 1.4894017 0.9301311 -5.3496704 3.1878386 5.0813303 0.80867755 2.2828877 0.5693015 3.2981696 2.6729283 -1.0808862 -0.8886667 1.0463312 3.1609454 1.2628814 -1.7123854 -2.091516 3.6640391 -0.79809606 1.8937898 -1.3010345 0.40283665 -1.2707559 -0.4082419 0.82111657 -1.2595005 3.5023663 0.7907374 2.108455 -1.7946498 -3.4362955 -0.64952433 -3.9990854 -0.47877887 -2.5171442 -3.047465 4.6396437 1.7442486 -0.6560312 -1.0529475 -1.9734902 -0.35672566 2.076013 -0.753838 -0.17464817 -0.37437558 0.023836851 3.106028 -1.0382807 1.2371895 0.78765094 0.34542108 -2.364166 0.889895 2.6121385 -0.96892756 0.36178926 -0.5433175 0.08785504 0.4256225 3.8954117 2.2493143 2.5439646 -1.9584992 -2.0408719 0.9896356 1.7203685 0.022883952 0.13236557 0.4392016 0.7080624 -0.07479304 1.6482315 2.3982043 0.6089949 2.0410533 1.1199617 0.55532587 -0.9046332 3.2111413 1.2230946 0.21093102 -0.26295158 0.2599226 3.9391418 0.9370556 -0.35878736 -3.6005657 -0.9432527 0.5639552 2.1593502 -1.1184419 -2.0932148 -1.0097471 -1.1669565 -2.1179738 -0.72299594 -0.17418902 -1.1841111 1.1194059 -2.2741802 -0.25092703 1.0577542 -0.3492602 0.59413344 2.07525 0.21784475 1.310218 -0.048190065 -1.0916218 -0.13977742 -2.9316196 -2.7118988 0.9558004 -2.5548034 -1.3342496 1.4751356 1.83933 -1.6890076 -0.40761727 2.8434885 1.0526258 0.6833856 0.8361081 -1.3056848 2.1415179 3.1057036 -4.1352196 0.87293005 -1.1964381 -3.7655962 -0.017986596 -1.903371 0.5682644 -3.9475594 -1.5979664 0.4765111 -0.7892405 3.096394 0.9321647 -0.78064716 0.8364991 -0.16609594 1.6396838 2.8316526 -1.8116091 -1.934336 -2.2670093 -2.4872172 -1.6456406 -3.464763 -1.7722304 -0.8348164 -0.110159755 -0.122233115 -3.6824608 -1.6920228 -0.8494851 2.4519372 0.12897055 1.7305737 -2.7907372 3.2364595 -0.27910957 -0.76805484 -3.3848746 0.5268987 -1.8780017 0.905782 1.8395821	Nipecotic acid is a piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group. It is a piperidinemonocarboxylic acid and a beta-amino acid.
92934	2.3554773 5.668958 -4.5361476 -2.566133 0.23711762 -5.173582 -3.9539673 0.7315127 -3.775455 2.997766 2.6332197 -4.4876504 1.7027069 5.60512 2.3963237 -1.7874887 1.3660024 2.51606 -5.0373716 4.269955 -1.8779775 -3.1176813 0.25398147 -4.277879 -1.8305786 0.76427865 -1.3715134 1.2145592 -1.8096267 -2.2035484 -0.29201615 2.6903334 2.8471315 6.1654134 2.4251385 2.2298849 -1.5054965 -0.121087566 0.7298536 -0.31914946 -1.5005112 2.7275352 1.5342165 0.08972894 -0.8834758 0.72140676 5.952226 -3.14104 -1.0597115 0.36817726 2.6421716 0.6142633 2.0590153 2.9473076 -1.2311012 2.7782166 -1.5247643 -1.5551649 -2.5131423 -1.2755883 -0.38927206 -2.1964703 0.035182588 3.4597108 -4.1624317 -0.5452155 -0.52158135 2.884015 -2.9748428 0.7563405 1.1567756 4.279697 -4.6982007 -3.9405963 -2.0473766 -4.317563 -6.934296 5.0947633 6.5954123 4.759593 1.1209431 -4.9462895 1.0059791 3.118392 0.5369426 1.1024901 0.3152373 1.1494538 6.5025334 -3.5610273 -3.8074727 -5.775442 -2.9487128 2.475206 -1.4307034 2.6225626 0.6123745 -1.4109285 -3.4522424 0.48623842 2.0285954 -9.485353 -5.11974 -2.609527 5.7793856 -0.21239161 -2.3587787 -2.7520862 -0.63776463 3.1332114 -2.6170247 -1.6700709 -4.8959246 -3.6061714 5.504532 -4.1642556 3.5005043 1.0707452 0.23895445 6.045133 3.4806974 -3.6125345 -4.741753 -1.4803736 7.771758 -5.9605885 8.698196 4.1318474 -1.5172156 2.5830042 1.671842 0.33933035 -7.6655536 1.1520485 9.709952 0.96260935 0.5755869 -2.9122744 3.0102096 4.3042316 -3.3353398 -0.36161178 -0.14935517 3.9509964 7.5242977 -3.3812556 -3.4688685 4.654597 -6.2154226 2.2610223 5.127965 -1.7698733 -6.164008 0.91061676 -2.6397707 -2.0068488 4.985796 1.2519441 1.1604369 -8.86087 -0.7256702 -0.80056256 -6.1407247 0.025840342 2.5514553 -4.132076 10.471512 4.1368604 1.083533 -2.8153706 -1.4637557 -0.710204 6.7529693 -0.29234385 2.4109688 -1.8572254 4.2166634 2.2379599 -3.2801342 2.6410365 3.6221473 -1.655987 -5.34553 -3.3117716 4.1634007 -1.3992931 -3.6235394 1.9042019 -0.97999024 -1.4829557 10.869299 -0.035351716 1.4384913 -1.6652915 -3.7716894 -1.6374859 2.7776268 -0.70185757 -1.2707838 -2.7255886 3.2798295 -6.2653112 2.0100126 2.6850946 -0.8839505 1.1956832 0.4011009 -1.7313159 4.2588525 2.3948433 1.4856567 6.4764957 4.1558657 4.354579 7.002965 5.082742 -1.513609 0.6360136 -2.244257 -2.0253048 3.633216 -8.733812 -3.4431438 -3.1952817 -6.56986 -2.065044 4.5094075 -3.3734417 -0.021729756 -3.0023465 1.4849805 5.7538147 1.8857553 -3.2063546 -0.6420809 2.4993453 -2.2542422 1.562093 1.685583 -1.2446607 2.4822485 -6.6450424 -3.6339147 0.89709896 -1.6578711 -1.9097334 3.0403848 1.0484087 -1.7952229 1.8689339 3.509526 4.9295206 0.10176155 1.1321031 -2.4657638 1.7976604 4.9234395 -3.4021752 1.5551492 -7.383682 -2.060892 -3.7840633 -6.7849545 4.2927094 -5.268818 -1.2011001 -0.1402106 2.1633875 3.0923178 4.8100266 -0.48648098 2.3712654 1.8718033 6.737767 6.520921 -4.0612044 2.9576113 2.502659 -2.5074236 -1.6389617 -2.8223205 -4.6712346 -0.14562424 4.494667 1.432892 -3.321625 2.9954932 0.93190867 2.778783 -1.2618198 3.626287 -3.1074054 4.0913234 -0.74531007 -0.0019030422 -6.261523 1.1230408 1.0533206 2.36734 0.1214489	Photinus luciferin is a 1,3-thiazolemonocarboxylic acid consisting of 3,5-dihydrothiophene-4-carboxylic acid having a 6-hydroxybenzothiazol-2-yl group at the 2-position. It has a role as a luciferin. It is a member of benzothiazoles, a 1,3-thiazolemonocarboxylic acid and an imidothioate. It is a conjugate acid of a Photinus luciferin(1-). It is an enantiomer of an ent-Photinus luciferin.
11200016	-3.8483903 4.914141 -1.4829935 -1.0546892 -0.26894373 -11.1356735 -6.734965 1.6997879 0.18300684 2.9674644 8.575075 -10.344265 0.2135407 14.520667 8.059898 -1.332313 6.411493 0.021613106 -16.547703 7.4293585 -4.0859733 -6.226612 -0.21468315 -5.841276 -1.7394365 0.025353953 -1.361774 12.472101 -2.0854814 -3.2793512 3.1614816 -3.8056138 6.0518246 6.282927 3.1592236 3.7372336 1.5199077 3.6474774 0.7837112 -2.9744956 -2.5860753 4.446462 -0.47791553 -8.0481 3.576954 -7.8953323 9.020356 -6.070138 3.1128814 7.995673 7.695894 -1.8690897 6.3515096 4.339656 0.94181263 2.184167 -7.7100854 -4.0342183 -4.755556 -2.2911932 -2.9768965 -3.2983088 -4.084642 4.854146 0.46201378 -3.766227 3.3701108 2.8580804 1.8208342 2.7352633 2.0089617 -1.5127174 -0.18744572 3.1283813 -1.137976 -4.2472486 -9.321659 14.132432 8.529519 7.3858867 0.58963555 -5.330429 0.88911945 -1.7101246 1.947762 -2.4919512 -1.0898485 -4.2385435 12.924177 -4.142512 -2.0313456 -6.527368 0.4953977 -0.13507889 2.5446677 1.7484074 3.2668264 2.2798088 -2.75339 -1.3963249 -0.6080749 -8.849398 -9.161555 -2.3459983 5.0402355 4.743132 0.9674651 -6.80169 4.9921885 0.026147231 -5.6437364 -0.5289564 -3.851735 -1.7624943 11.271715 -4.805252 0.0030557737 -2.2499647 3.9841042 7.2313585 6.551463 0.8487849 -6.449052 -2.6359944 9.685061 -12.282026 8.263564 6.661582 -6.40079 5.355618 3.0504994 2.282599 -10.419857 3.887236 13.72801 6.6411643 -0.94469935 -3.0841825 4.0978217 10.490935 -4.8739114 -2.0517826 -1.0785897 6.1659102 14.026118 -8.494708 -1.6805049 3.2873092 -9.724555 1.2675862 9.362236 -2.8987327 -17.543482 4.782342 -3.0457106 3.853453 8.778916 1.5462849 3.0781858 -9.282929 -6.407983 0.21875626 -2.6899393 -4.8023043 10.947639 -2.7289078 14.701434 8.17419 -5.714916 -5.8894515 1.585564 3.9815702 8.150216 -3.0148287 2.112348 -2.3488438 5.4075804 3.3077404 -4.7061906 2.6548026 3.8073616 -0.98055434 -9.352454 -4.205267 4.1691127 -2.0814967 -5.6609645 1.6855603 1.8356601 1.298166 3.2711132 -2.6965952 0.9122216 1.5850533 -6.2445817 0.0060545206 4.322347 -4.068533 -0.88369435 -0.12897998 2.9382207 -8.278121 3.7542157 7.109314 1.1529921 -0.4613634 -2.8820548 -2.8556218 5.965092 4.4417815 -2.6528158 5.0589337 -0.36035538 -3.967456 2.2474184 3.3140085 -0.5248711 5.825756 0.066697806 -4.5628185 4.4155817 -10.985911 -7.0484886 -0.08833364 -7.117998 -3.956265 6.298328 -2.2110035 2.567703 -3.8502767 6.627176 10.700838 3.9121537 -1.9133794 -3.6832883 -0.61929286 -1.8304651 2.0364828 -2.171451 -4.451563 -0.0026126206 -8.136135 -6.411268 -0.9009843 2.9976711 -0.77207196 3.5185726 -1.3058323 -4.8643575 1.2805349 1.8695358 8.587219 5.520792 1.0343738 -3.6468663 0.37032992 2.8409612 -8.500201 -1.3437101 -6.0399957 -2.8813727 -6.400496 -3.7791612 4.656604 -7.9476223 -0.49259904 -2.1373477 1.4483415 1.4603183 6.0357256 4.5374207 -5.285974 0.8804625 8.838014 12.826453 -0.90665776 6.000844 6.0800247 4.180867 0.9322041 -13.378617 -6.513137 -8.001116 9.524702 8.591331 -6.7974524 2.15223 -1.4918337 10.663122 1.3067086 1.1139431 0.3505435 11.921277 -3.3863418 3.6606696 -7.025132 0.79756224 -3.697771 2.8511436 7.102124	8'-epi-cleomiscosin A is an organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2S,3R stereoisomer). An epimer of cleomiscosin A, it is isolated from the aerial parts of Rhododendron collettianum and exhibits inhibitory activity towards the enzyme tyrosinase. It has a role as a metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of phenols, an aromatic ether, an organic heterotricyclic compound, a delta-lactone and a primary alcohol.
102571792	6.211221 10.167352 1.4736598 -7.220076 -2.6575646 -7.3067446 -6.7822785 4.260908 -9.313474 6.7462234 10.360666 -7.12733 4.1869087 3.0733495 1.5043076 -5.580857 4.5765624 4.2489223 -13.72933 4.1161113 -4.9854302 -5.991831 -1.9268774 -9.913898 -6.6297746 5.4440956 6.579442 11.572055 -5.972665 -7.4329348 -1.2782685 -4.950522 -3.8884761 5.7580323 13.1309595 7.3709316 0.20119244 6.1872416 -1.2309031 5.5362754 0.971264 -6.415433 0.13003407 0.4573055 -7.950256 4.268384 -1.1760844 1.327191 -2.9146996 1.8490801 7.721761 5.518313 5.2055936 5.6204805 1.0377601 -4.108024 -1.1588848 0.7865042 1.6995635 -4.9693465 0.9414474 -8.288293 -0.29423937 8.900876 2.922383 0.71141374 3.240725 -1.0030707 4.500396 -8.0477705 6.241485 -0.09111507 -7.0073566 0.7748221 -3.2159548 2.631803 -5.562434 6.6412406 2.8678982 4.0032086 -4.972419 -0.0029970556 2.1104586 9.161458 1.3711171 -2.8635957 -2.509713 -0.24801408 9.6628275 -4.48651 3.2777917 2.8737178 6.0015287 -1.85903 -1.4733806 2.9336042 -1.2770461 0.18276283 -0.8473943 2.99883 5.405152 0.30954605 -6.2024136 -3.5506012 -5.1826057 5.617049 -3.2509816 2.5912414 3.4620452 5.531968 -5.8378124 -0.7526681 -10.855406 -4.6027756 -0.43498296 -0.1203935 -6.640069 6.543124 5.8455997 9.784399 12.184735 -0.10407011 1.8246266 2.0559552 6.4595304 -15.065446 8.538787 11.316587 -4.47553 6.203757 9.890555 -4.389537 -4.403973 2.0070837 7.4808607 -6.417239 1.8377864 -0.03971316 12.674449 1.9184899 -2.0610647 0.99249053 2.9742832 6.4766846 8.5712185 -14.123035 -3.31332 6.995648 -5.6983933 -1.3801321 -1.949878 -2.3097763 -9.933283 3.6230004 0.39662874 -1.7270733 -0.061603427 8.940607 12.193722 -1.3856328 -10.204327 7.7496986 0.7158363 -5.882827 8.245246 -0.27671614 3.7207386 8.592834 -2.6542513 5.0930243 -1.5610437 10.73966 -1.7643628 2.371362 -3.3853395 2.9486806 11.90226 4.3877363 -5.360637 -7.7306094 3.3318603 1.8569194 -8.851376 -0.3885061 5.800863 3.5526998 -5.3076086 -1.6853292 3.8774338 7.278824 3.7407897 12.018421 0.7514981 -3.7709599 3.4211814 5.867385 6.514702 2.8411357 5.68573 1.1817216 1.2280891 1.9661222 1.3287326 -0.20788762 2.8119402 -4.2281566 1.3216372 -5.2746243 5.417918 -1.958047 -0.84656054 2.358095 6.4333887 -7.031485 3.7673502 -3.5543504 -0.5775913 -6.289847 5.63537 -3.3791084 -2.0768964 7.241661 -3.9112668 4.270235 -14.114451 3.2584155 -6.974327 0.5229689 -3.9185627 6.319802 2.9085765 2.335951 0.59444636 -3.973206 4.5718017 -3.889738 5.868315 -4.6382847 -5.911993 -8.115684 -3.4362278 -2.0542543 1.9627814 -5.7606797 2.8521683 5.7625856 -3.9479697 -0.20511992 -4.7516065 8.060919 7.721925 2.3204787 0.44112813 3.5371244 1.8526738 -5.8775153 9.607339 -1.3080024 -7.9511476 -4.6424646 5.678344 -5.6534605 -3.1693068 -4.234786 2.4941132 4.9981556 8.58761 -2.6620615 8.077809 -2.5292544 -3.3826447 -2.4113054 0.5571278 2.0027232 1.2369949 10.407978 0.4223624 2.4750834 5.6373873 -4.2977705 -7.8826613 5.654782 -4.1687517 2.6671166 8.2865505 5.146316 0.22234735 -1.5525056 7.604371 6.544606 7.0377274 3.1407766 4.6783586 -2.4096506 0.5379895 -2.4935699 0.46578038 2.727637 3.8708236 1.9878939	6-trans-leukotriene B4(1-) is a leukotriene anion that is the conjugate base of 6-trans-leukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a hydroxy fatty acid anion and a leukotriene anion. It is a conjugate base of a 6-trans-leukotriene B4.
86289740	-2.7842367 2.6100154 -1.1900042 -3.2527242 2.7462285 -5.829368 -2.0408304 2.8872116 -3.0752635 1.2711737 4.978351 -8.626765 2.212738 8.015804 0.612499 -2.894454 -3.438367 -0.62252045 -12.826221 4.334274 -7.334241 -4.937615 -4.31749 -4.8886905 -4.29628 4.336542 -1.7344968 4.273161 -2.539866 -6.570337 -1.1159769 -3.4114008 2.9855402 4.1680484 3.4079163 3.6585727 -1.2152051 7.193014 3.449626 5.451163 -2.5457602 -2.8358889 -4.7492514 -0.4901417 -7.5861225 0.50300175 3.3758254 -0.7937785 -1.5761274 1.6865389 4.9826536 -0.86082643 3.7055101 2.4295764 5.7561398 -1.9242792 2.5380988 -1.2355917 -4.02773 -3.7109165 -2.6843011 -3.422983 4.9165435 4.408687 -4.5765724 4.693735 0.6101893 1.0800015 0.24306065 -0.8075743 0.5531385 4.937181 -5.891909 -1.5688229 -3.15042 1.5512967 -5.486756 -0.70722467 1.7999021 7.0136795 -1.7274833 -1.5455927 0.34790707 4.733883 0.9217093 -1.5342956 3.0442312 3.6155868 2.4639144 1.5346384 -5.7454424 -0.6147922 0.22896731 0.16779172 -2.9367266 2.8291957 2.7435434 0.3453039 -3.117069 0.91468984 2.521377 0.27910775 -2.0972207 -2.1686904 -2.9648077 -2.4171133 2.0116317 -2.3670223 1.5723729 4.306578 -3.7307854 -3.5767636 -6.014537 -1.5744978 3.051537 2.0266616 4.9888983 1.8924744 4.6681457 4.2928004 5.1150193 -2.058154 -7.4629235 -0.9843479 2.4869125 -8.137116 10.282898 7.4859195 0.61778134 1.7001326 7.147315 -1.865433 -5.076627 2.4449942 6.0017457 2.884432 0.66410357 -3.0038977 10.700003 1.7615255 -2.3544998 0.65818346 4.1751513 6.839091 9.503386 -6.5247 0.22620355 4.2172093 -7.2217016 1.1357548 2.7595987 -0.5078164 -13.570221 -0.17496483 -1.6650852 0.99176884 4.9660306 3.1513765 6.0081267 -2.8247917 -2.5018368 5.845377 -3.3832142 -6.5662427 3.8534772 -8.269904 5.66979 5.3952475 0.75502497 1.5445741 -0.6610582 3.1453109 3.7848732 -0.07231675 3.038197 -2.379576 10.705975 1.753805 -3.2710576 -7.125937 5.564772 -0.6618855 -3.0362632 -5.2640166 9.115702 -0.73449796 -8.814991 2.3278627 2.6968024 2.3142562 14.240699 7.995892 0.66826963 -6.436348 -4.060544 0.14869449 -1.6665916 1.559643 1.5460202 -4.3479147 -2.7509077 -3.4248276 3.1003458 0.5673826 0.00974239 1.8684405 1.6779789 -0.8734877 7.18695 4.3392744 -0.41892505 4.8852034 1.1380469 3.3701906 4.074364 4.0366325 -3.0363047 5.0210238 3.0819547 -0.89154774 -0.3002188 -2.4895823 -5.5034943 -0.085014544 -9.445427 -2.871573 -0.0832673 -3.8680189 -1.8754464 0.15071623 -0.25940812 7.3094397 -3.372239 -5.574401 4.6224995 2.297246 4.0212083 -0.6256629 0.6204121 1.2017996 2.2168422 -1.3060925 -0.399627 -2.1146965 1.4180536 -2.9800782 0.9260244 0.7288002 -2.1713753 1.3880566 2.9151144 6.3898315 1.272526 4.559134 -3.9818828 2.2696826 5.401276 -6.9225063 0.41399246 -2.8449042 1.0582689 -4.96358 -2.5118842 -0.5473899 0.7694424 2.601834 3.5205677 -0.04352285 4.71373 -0.0057059824 -3.0334475 1.7062626 5.390703 7.3473763 7.727444 -3.8776314 3.0022395 1.4055313 -1.8318313 -5.637592 -4.329257 -4.462068 -4.434694 2.997884 6.788073 -2.3228028 3.328076 -0.38025242 2.78212 -3.2575865 10.48534 1.7420621 3.7846217 -6.1195316 -0.48310775 -4.9037323 -2.859677 4.906801 4.0687513 1.642285	Hercynylcysteine sulfoxide is a L-histidine derivative which is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria. It has a role as a fungal metabolite. It is an ammonium betaine, a sulfoxide, a L-cysteine derivative and a L-histidine derivative. It is a tautomer of a hercynylcysteine sulfoxide zwitterion.
23830	3.8108776 3.6226413 1.4555033 -2.7369256 1.3264397 -1.9666374 -5.6128907 3.321101 -3.1461234 3.5286405 5.1636715 -4.100835 -2.4649625 4.0074234 0.6010966 -3.2347646 2.121486 0.97917324 -1.5438701 3.0924168 -4.8056927 1.2238599 -7.408088 -6.67025 0.3943683 0.0573325 1.2104683 5.6583657 -6.2201552 -1.430434 -1.039023 -0.8932613 -2.208559 3.8669336 2.0969305 -0.26304075 0.38844907 5.522698 -2.9152114 -2.8599126 -3.2005956 -4.731543 4.985542 2.6404681 -3.0016017 1.4804425 3.346595 -2.8744657 -1.3360003 1.7260462 2.2116632 0.37139267 3.1060557 0.8422992 -3.5147798 0.8076354 -1.3598609 0.7598785 -2.3333712 -1.7395865 2.2923894 -1.6165208 -1.3675044 3.4047048 -0.5902471 0.7875451 -1.1642604 -3.140408 1.3108038 0.9471844 0.8802947 -1.8537263 -0.38493755 -0.8111882 -0.68257046 -2.7323866 -0.3837266 8.021111 4.7383327 3.9788146 -0.94309866 -2.8713932 -1.7758198 3.4890683 0.46760756 -3.9309387 -0.56745505 1.4781879 8.685422 -0.8829707 0.73612475 -0.27679056 -2.8227856 0.37651506 -3.2507849 3.065231 -0.6500697 -1.321838 -1.7664696 4.253707 -2.01874 -0.5066452 -5.8345175 0.27212933 -1.5591793 3.0972638 -1.4105895 -1.9452679 1.0006653 3.3330374 -5.813566 0.17409757 -0.50030726 -0.8504143 5.6077795 -1.8578016 -2.548478 0.4839171 0.8470685 7.4601636 3.1702063 1.3639728 -4.5303626 0.059114292 2.787642 -5.435022 6.395475 1.8071954 2.9602773 3.9400005 3.026667 -2.389721 -4.1953244 3.6459916 2.790753 0.06708142 4.38237 0.25668207 3.7674265 2.2655401 -4.9562902 1.8572578 3.7019658 1.6335986 4.297146 -1.3011923 -4.0497904 6.1404867 -1.6750236 1.8278397 1.4002631 -2.165251 1.0590758 -2.4416227 -0.5238456 0.20391433 1.3108301 1.8828342 5.097075 1.1717322 -2.064287 -0.11815013 -6.922487 -1.3114682 0.3149774 -3.0899777 4.287387 1.0951676 -1.6330016 1.3384573 1.3106315 1.4672513 2.0246615 -1.6511278 -1.4692329 1.231055 2.6897807 4.962994 -4.929454 -2.6992636 0.51504123 4.5644574 -3.2648933 0.021020807 2.579074 1.8728623 1.4657291 2.0413613 0.3206119 2.8073375 5.597009 4.6161656 1.9319261 1.8734258 -3.6601052 -0.83388984 1.672392 0.6508951 0.7776384 1.1020751 0.77238727 -4.538829 3.7696052 4.1940603 2.3067298 3.045928 0.2903147 0.33718297 -0.41174954 5.398572 -2.1261132 -0.88618875 -0.2635879 -1.1297021 3.145542 -2.3944898 0.054178417 -5.1105676 -2.37046 0.121087715 2.4032984 -1.7301749 -3.3484719 -1.2009635 -3.076261 -4.710442 -0.72245353 0.6832545 1.8133453 1.8121399 -1.6641483 0.42170775 1.4550014 1.2053169 2.4520285 0.79336536 1.9883928 1.8410174 -2.1435668 -1.0637349 1.724919 -4.2955256 -3.194406 -0.95818347 -2.2413695 0.21203664 3.9090376 0.83364713 -4.2357917 1.315463 4.7860475 3.2287576 5.3972645 -0.3303803 -2.3115158 -0.99674374 1.9025598 -5.302442 -0.62574726 -4.262247 0.21802577 -1.434071 -0.93268424 0.89042944 -0.5477288 -2.295253 -0.45462427 -0.018620044 4.408793 3.3204865 -0.35872215 -1.945092 -0.5506075 5.451487 7.974208 -1.0751587 -2.0716276 -2.3383346 -2.49873 -2.9178314 -5.9371324 -2.267938 -4.9474993 -0.24395563 6.8464355 -4.0354176 2.2784953 -0.8128731 4.6369667 1.8548542 4.7191615 -0.54016864 7.0645456 -1.4646146 1.1532989 -4.978717 -0.80432194 -1.1414223 2.4506538 2.2024078	2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate is a HEPES that is ethanesulfonate substituted by a 4-(2-hydroxyethyl)piperazin-4-ium-1-yl group at position 2. It is a conjugate acid of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is a tautomer of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.
15127233	7.005956 4.4878826 -0.8986321 -3.5471134 -7.1512923 -2.4652913 -3.8275206 -2.7369819 3.9414015 11.1378 9.970718 -8.159746 -4.3286867 14.723291 3.6444259 1.4841765 18.358381 -5.4360576 -11.34268 5.3013787 -4.150518 -15.691574 -11.082658 1.1590955 -11.700043 3.3970647 0.3031124 18.81542 1.7503948 -7.8489804 3.6365378 3.6872303 -3.1736476 6.7228928 14.741139 -2.3499944 -2.290979 6.892386 -6.3646436 -1.1373737 -9.004652 5.6103115 17.74969 -3.5942411 -1.9743729 -1.2881591 0.95284355 -1.5029641 -2.5386205 6.3692155 7.2843475 -9.042109 5.961298 -0.85812175 4.4989 12.716492 -1.3340311 12.723807 -2.075569 -0.5999435 9.9307375 -8.551805 -3.4440312 18.096163 -5.2756324 -4.469784 3.8003786 4.2243724 3.8524494 -6.8925943 -8.40868 2.0861778 -11.114988 -1.5685668 7.2182207 -6.004392 -1.6758311 12.311974 5.2663546 4.748838 -5.621999 -2.175396 -2.0867057 9.568679 3.516709 -7.2796564 5.5689983 -6.7726297 13.418113 -3.0020053 6.2738066 -1.4314855 -4.840887 3.705602 -1.957938 6.4239182 0.3534531 4.1654677 -6.4430614 -5.4739184 4.506808 -13.266532 -9.429701 2.2136319 8.01403 8.154904 -10.217032 -11.283451 -5.3270946 12.36884 -10.494237 6.763894 5.403969 -0.57104856 9.878819 -9.551923 -0.30118343 -1.9993204 7.8452997 10.9469 2.9674075 5.968703 -4.0449543 -3.6585088 11.206937 -15.987436 11.293939 3.5358784 -6.005916 10.404608 0.9716318 1.6873432 -15.0859165 4.80461 12.120147 6.069824 5.2106166 3.357449 14.421975 9.645857 -9.721916 -0.12544823 1.6816686 6.0883555 2.0061178 -10.155799 -8.892799 6.998548 -7.1001196 -0.28788012 -8.008237 -0.98035765 -8.818338 4.6631327 9.024086 -2.1840093 6.6026335 7.2231836 11.300377 -6.182869 -7.4013834 3.381209 -7.33941 -4.830348 -17.516008 0.65467244 12.9773655 3.954725 -9.214736 -4.5964403 1.7569437 8.09233 0.7120488 1.8720042 -4.4532924 -4.968385 -0.8567744 10.450681 -2.595053 3.0187943 -5.906499 6.2528715 -9.650951 -0.09899846 7.3945413 -0.65050906 -7.933716 0.9700473 3.553487 1.7952933 10.033237 7.225587 6.064892 -8.654232 7.1538925 1.9622524 9.68427 -1.759123 3.45295 5.251205 4.66844 4.4475636 6.812184 10.845609 4.846993 4.503988 7.5876126 -0.17479743 3.3594363 8.145272 0.7805279 -1.0337188 -9.788129 -10.149085 3.2361548 2.8321848 0.7321092 -4.111083 2.4788728 3.620934 7.1462994 -4.8039784 -6.223378 0.99840313 -0.298266 -10.746852 -4.8120484 3.814653 1.3876334 9.560859 -1.4047095 0.25707197 5.233614 -4.8071585 2.1817188 4.965844 4.760089 -0.5417543 -4.769499 -13.507677 -6.088185 2.2197542 -6.181319 2.8114917 -8.042354 -2.531164 -2.5098042 8.520314 -4.484122 -6.7223816 1.6687708 1.8240712 -4.4892535 3.152935 1.6964481 12.042876 6.4507008 -5.8572073 2.546362 1.571545 -11.20939 2.5539372 -6.9973607 -1.4273403 -6.197106 -5.716789 3.17258 -1.2197421 7.376047 -4.3768916 -1.3347092 -2.1547174 -5.0468774 10.880616 9.301944 -2.2387478 -4.2065864 1.6198636 -3.2145302 -7.6281466 -14.210287 -4.953156 -0.48950484 0.46403793 -2.1974807 -8.93694 -15.68474 -1.2444935 12.7281475 5.8333235 5.5307918 -4.1839385 18.131935 5.0961294 -6.6594343 -16.988377 2.0126457 -3.560637 3.2521439 7.78313	2alpha,3beta-dihydroxylup-20(29)-ene is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta stereoisomer). It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of a lupane.
53359708	-5.19456 2.3177485 -1.1406742 -1.2799636 -0.07163605 -8.327717 -7.2390404 -2.3540583 -0.49169272 3.5359478 9.350855 -9.873547 0.29057086 15.382073 8.156551 2.8298461 6.0093446 0.28022042 -14.371488 7.828372 -3.3834007 -5.738693 -0.17574057 -7.0303974 -2.0906692 1.366957 -2.6288133 13.239869 -1.5311625 -1.5949508 5.198599 -3.1908097 4.6889415 5.5954237 2.9503615 2.4250903 -0.75489587 3.3565774 -1.5111728 -3.1143696 -3.4528658 4.3450437 -1.0529981 -7.6469874 3.9075506 -10.073753 8.269521 -6.330517 3.0672243 9.1149025 6.5714207 -4.7162757 5.2036943 3.3411455 1.5470552 2.6248317 -6.4173555 -0.78477466 -4.896213 -2.1377292 -5.155327 -3.5918975 -4.709052 7.7958574 1.9259458 -6.583257 2.8168712 1.3897486 2.1894066 1.5347983 0.5977546 -0.11394832 -1.8504072 2.5453496 -0.7081145 -4.3977914 -10.251738 12.723752 8.285132 6.9030185 -1.2900267 -4.747436 -0.57782567 -0.54631907 1.5615798 -2.4403536 -1.8177608 -6.0885434 14.019749 -4.563602 -2.419748 -4.8905754 1.3161438 -0.61367315 1.1672287 3.3910086 2.2362754 1.4786602 -1.4245969 -2.372424 2.1860008 -9.143238 -8.892627 -3.1486397 7.084234 4.7807345 -0.25813836 -9.664394 2.9740117 3.150241 -5.264199 -2.258319 -5.3835564 -1.3841168 11.424821 -4.860601 1.8288292 -0.249223 3.401705 4.3908186 5.751292 1.9122291 -5.0915565 -1.3568242 10.484535 -13.502594 9.041961 6.799779 -7.0214067 3.9394379 2.2520666 1.1541522 -10.70653 2.9352324 11.314559 6.6158333 0.709317 -2.036692 6.2705903 8.667237 -5.148841 -1.5560824 -2.4282691 3.7039537 9.592281 -8.692254 -1.643502 2.2584016 -8.421543 3.1222768 7.0199995 -2.1124902 -15.323677 3.4341261 -2.726558 4.8319645 9.091895 0.82550645 4.2259808 -8.772837 -8.2967825 0.329545 -2.7896945 -3.2920198 9.519627 -3.6653845 12.330387 8.027137 -4.893874 -4.6082773 2.7794185 4.393888 6.017644 -2.0057344 2.0247865 -3.2970598 4.1220484 5.100801 -7.0867476 1.5463006 2.4323208 -0.50282186 -9.172321 -4.5034356 6.310983 -4.447498 -4.119363 2.0464466 0.9220817 2.2712898 2.8886645 -2.4646435 2.7210944 0.18968415 -4.5266423 0.7588052 2.8299825 -3.501761 1.265709 -0.787719 3.5110066 -4.6849875 4.5029383 5.978677 2.0108294 -0.81490725 -2.634009 -0.64827055 3.0972304 4.0224676 -2.4946074 2.7048507 -0.17855328 -4.1937113 2.7020576 2.4620883 0.16878438 5.100359 -0.08534023 -3.9323604 6.121545 -9.925134 -6.289532 1.2997267 -7.061258 -4.0072813 5.553593 -1.544351 -1.0049404 -4.8249664 4.500726 9.159217 0.58777905 -2.1455333 -2.6832995 1.468569 -2.6470325 1.762874 -2.4896717 -2.1653988 -0.18511209 -4.866977 -3.4401073 -0.055799633 3.0255368 -1.3589381 2.905713 -0.7820011 -1.9493403 0.2186849 0.88044447 6.2194195 4.3072777 2.1941953 -3.8030896 -0.08250478 1.7819858 -8.837731 -0.39799845 -3.1607125 -3.7659104 -5.787931 -5.530587 2.8782957 -7.427935 -0.15896681 -2.794086 1.4181178 0.98539805 5.3969626 2.3668392 -6.257667 0.4678222 7.897066 11.737508 -3.234284 5.146851 4.8575516 2.7955601 0.7122783 -11.903204 -7.3725247 -9.122888 8.199497 8.352118 -7.1899467 3.3948958 -2.1938071 8.750885 0.020364702 0.11993546 -0.9581838 11.316422 -3.549509 2.7687895 -7.008189 0.041337848 -4.653158 1.6334914 7.0361853	(-)-(7R,8R,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxy-7,9'-epoxylignan is a lignan that is 3-methyloxolane substituted by a 4-hydroxy-3-methoxyphenyl group at position 5 and a (4-hydroxy-3,5-dimethoxyphenyl)methyl group at position 3. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene and a member of phenols.
443067	-1.4356159 3.654974 0.3315939 -5.4427795 0.37700614 -5.303292 -3.7631345 1.8478292 -4.2307653 0.84862804 5.2380342 -2.4383817 2.179243 -0.42864433 0.968446 -3.1199994 0.44517964 -0.57614505 -5.8504615 3.5793962 -4.8952026 -1.5791533 0.035556756 -5.205365 -1.1952729 -0.9608551 1.9540871 4.1088347 -2.056216 -5.424824 -0.38929564 -2.5472443 -0.6927378 4.1083746 1.2030954 4.8332047 1.9690673 3.1382475 0.7024702 3.1441734 -3.025393 1.7220387 -0.6089039 -2.773018 -4.5716887 -2.398712 3.7093391 -1.1157907 -1.271826 4.1653705 6.5534472 1.7661958 1.5877941 2.2007346 1.0659397 -1.8531004 1.9788142 -1.0155023 -3.1961756 -0.7735511 0.20454723 -0.7389256 2.4814498 2.5112278 -1.88212 3.5622165 1.6714927 0.19074315 -0.21622045 1.4494082 -0.7302809 3.983773 -5.2776513 1.6426475 -2.8119442 0.40333658 -4.084148 1.0629194 2.1085813 5.5660934 -2.0765398 -2.239281 -1.5384948 2.9902663 0.42075935 -2.7808883 0.24455795 0.1010513 5.8401833 -0.4932065 -1.5587608 -2.6524332 -0.70072806 4.524195 0.58831733 1.5850343 1.3919135 -0.1859425 -3.7304144 0.8500283 -0.25274655 -0.34074974 -2.4903696 -1.5816084 -0.057412088 -1.0427241 -1.0802577 -3.812124 -0.66262376 3.7861633 -4.0052385 -5.2040863 -4.791993 -0.29953307 2.2462058 -1.6533066 1.932512 3.7387347 -0.28099987 3.6481645 1.8157785 -1.9752717 -2.0421612 -1.1620202 6.1756573 -6.1150265 6.3866544 5.371299 0.5153599 2.394117 6.198224 -0.10424541 -6.471683 5.106761 3.6237743 0.7212905 -3.127846 -3.0122175 4.3360014 3.0670402 -1.2632451 -2.1390557 -0.55314136 2.0792089 7.3046575 -7.0900354 -1.3400176 2.7822506 -4.6949563 0.28431812 4.727469 -3.1118317 -5.993441 2.8352196 0.0037086322 -1.5805365 2.1720304 0.43836004 3.5139642 -5.8105783 -4.241781 -1.1225456 -3.9703145 -3.4511602 2.9177477 -2.8218646 8.492875 4.072432 -4.7615223 -1.6416321 -0.8365948 1.2253401 2.972165 1.0303771 1.8352116 -3.825562 5.9552345 3.5781345 -6.869424 -4.548341 5.789885 0.05830871 -3.164401 2.996691 2.990424 1.9433116 -4.7797184 2.5595527 -0.98033637 1.8422582 4.9563475 0.7662765 0.77834624 -3.3761132 -1.9442412 -2.2802567 3.542419 1.3251842 0.49611574 -0.4920991 -1.3272727 -5.3789964 1.7097981 3.9352744 -1.2288247 0.15739681 2.7003388 0.72156096 3.9365723 3.1149065 -0.57507735 2.3889875 0.74867654 0.6051855 2.6659472 2.4055567 -4.5550733 1.6188198 1.0405984 -0.17649654 1.6039656 -1.4492558 -5.1214137 -0.45938748 -5.7580304 2.1164517 2.643913 0.55004054 -1.7440811 0.6671102 0.73602605 5.34324 -2.2547548 -2.957089 0.29724067 1.2703826 0.51572776 -0.4741775 -0.12571442 -0.16021557 1.5967633 0.45155588 -0.2593395 -1.3248554 -0.17773594 -1.930593 1.994174 -1.456173 -3.8466911 2.4968772 3.2874947 4.0121865 2.6809878 -0.8342846 -3.6765113 0.46518448 3.884999 -1.4730997 1.5873685 -2.1526256 -0.14721975 -1.4636488 -3.4757845 0.8742344 -1.6463033 -0.24528962 -0.21982938 3.1068447 2.9922595 0.46409005 1.4294984 -2.3467054 2.6197276 4.713001 6.6463003 -3.5660255 0.71091706 2.5331545 1.0287254 0.12629908 -5.3289585 -2.8378298 -2.3129532 5.2206097 4.1036587 1.0082759 2.605679 -1.4644036 2.4985962 -1.9163177 4.909505 0.107855186 4.7567697 -3.49873 0.6990459 -5.1273303 0.043489486 0.881837 0.5986433 2.9934356	Carbetamide is a carbamate ester obtained by the formal condensation of phenylcarbamic acid with the hydroxy group of N-ethyl-2-hydroxypropanamide. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a carbamate ester and a monocarboxylic acid amide. It derives from a phenylcarbamic acid.
6441280	2.4037526 6.573552 0.16611251 -4.323965 -2.9106085 -11.613211 -2.5081892 1.3148954 0.6362562 4.5582933 7.263784 -5.427827 0.65725535 5.507064 3.6851974 0.71327543 6.5132413 -1.3961147 -12.4109745 7.6843266 -2.880402 -9.852074 -3.6851306 -5.682926 -3.3570888 -0.26783296 3.8326702 8.731222 -1.5099684 -4.4187007 0.070421815 -2.8479385 1.3651787 5.112108 7.4172707 2.4898882 0.9993461 5.5021963 0.2423439 1.3851027 -5.9651985 5.519426 4.2947493 -2.840496 -0.9741627 0.16221961 2.7524195 -0.11722662 -3.5760508 5.847774 7.4088054 -1.1814027 1.0040638 1.5834767 2.0072484 2.5298185 -4.493888 4.1879807 -1.4709249 -0.16483927 2.0794814 -1.8190603 -1.3656238 6.9037776 -4.704655 0.55855626 1.9282441 1.199169 0.4591998 -3.112652 1.7512598 1.9203262 -6.01303 1.6370618 -0.4625384 -3.2957225 -8.811144 9.042214 5.1211724 7.0044765 -3.0344272 -5.819333 -1.0849459 2.86238 1.5167361 -4.4101615 -0.8572898 -2.0396593 6.9831004 -2.636105 0.9145644 -3.840334 -0.5503566 3.0120287 -0.95635986 0.631128 3.7798963 -1.5300179 -7.4659457 -2.6945343 3.4623556 -4.2293167 -8.080979 -2.483174 4.784145 3.1694787 -2.9586077 -5.0153656 0.5715368 3.1706812 -4.0015693 -0.45967314 -0.44503295 -2.1163552 9.641384 -4.7344704 0.8609495 4.2820106 3.8485355 5.6996713 2.4570167 -0.33393914 -4.832662 -3.3906972 6.801228 -9.05352 5.5356364 7.4619718 -5.175575 3.9097378 1.0408629 1.8720124 -11.751644 3.5734084 11.166699 3.492397 1.0320408 -4.1849074 8.52268 7.7707243 -1.1837187 1.1188138 -0.2776119 2.7215128 10.668609 -9.46138 -5.6701474 5.822285 -3.928274 1.5896252 4.0068336 0.34660605 -9.474957 2.0708501 1.120298 3.3397174 7.1029854 3.8603168 6.2116547 -6.164217 -8.053356 -0.32426476 -2.2126565 -0.7677385 2.1254063 -2.5602574 14.690056 6.329952 -7.603004 -3.7805862 1.8066887 5.6772256 5.8649426 0.20716937 -0.22043197 0.3886739 7.7551856 4.3883376 -4.1990833 1.645089 1.2277555 -2.3890915 -10.567231 0.11218319 2.5399342 -0.8582687 -4.8196354 -1.7215769 -0.84035003 -0.49748328 7.608687 2.8603857 3.2915478 -1.1316205 -0.5747229 3.8043993 8.391795 -0.067338094 1.5759201 1.2115426 0.4615688 -2.8143342 3.3467171 5.5691457 2.7140872 -0.3848449 2.8655682 -1.988207 6.27714 4.694462 1.768884 2.4461784 -1.1154354 -2.4496322 4.0487704 1.8392956 -1.7333412 -2.067674 1.8840579 -1.7062194 1.0782591 -1.7636616 -6.762681 2.939683 -5.8369474 -1.5392917 -1.2916384 3.5824077 1.4811634 1.1149068 4.4793553 6.6774483 1.2472193 -1.1399372 -2.9985318 0.120669484 0.47952193 -0.38316506 -5.343527 -6.305454 -1.2577553 -1.7514958 -2.4768922 1.3068819 1.4574957 -2.0222335 -1.9290593 -0.12818056 -4.0101876 -0.15703109 3.814039 3.9328032 -2.1310914 2.2700012 -0.4717701 1.93986 2.7567232 -5.358929 -0.22318088 -1.8243104 -4.0099835 -5.050382 -3.9285703 -0.111907385 -4.344324 -0.88085985 4.253943 0.8851757 3.8335907 -0.44797856 1.484635 -0.42858458 -0.5191778 6.650339 6.1568418 1.6046188 0.28048208 1.7720921 0.98719937 0.10942195 -6.3228173 -3.342086 -2.1045315 3.697783 2.2326765 -5.0813603 0.96610326 -2.28173 5.143588 2.2743993 3.1263196 -4.493581 9.688582 0.08284216 -0.63401824 -9.005448 1.8500152 -3.176323 5.2734756 5.143558	5-p-coumaroylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 5-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a 4-coumaric acid.
53355011	-1.5019813 4.349652 -4.207298 -0.7121942 -4.482633 -6.543916 -4.3286114 0.91866994 2.2314603 5.280443 3.4859557 -7.58436 -0.10015419 7.625127 1.4180615 -2.4897032 5.2819047 -2.1262999 -12.228629 3.6476276 -3.5964868 -10.708428 -5.173446 -1.9409847 -4.340088 0.21718264 0.7102091 9.686234 -0.94370896 -6.0475054 1.0206631 -5.227483 -0.062705636 6.980037 6.376121 2.9476974 -1.1892648 3.6518004 -1.3515515 1.0723817 -2.0467305 2.724458 3.6970859 -4.5867968 -2.9217079 -6.040762 0.7958915 -0.84245485 0.43213037 6.961913 7.1009245 -2.6274154 5.1986732 3.2958586 2.2608948 1.9635464 -1.996926 -0.28569835 -1.2063138 -1.1812913 2.2455742 -5.0767817 -2.5210884 6.6843925 -1.922189 0.21674377 6.1469946 7.3354907 0.83741874 -0.64172816 -2.0959883 2.2455366 -6.7153254 -0.2945029 1.6490734 -3.4610221 -5.7463503 8.674531 4.009791 6.2764997 -1.7156606 -0.9630226 1.2544839 5.3976145 1.1727349 -4.5396185 2.9229107 -2.2008326 9.9746 -3.8623438 -0.21927445 0.48556858 -0.4870937 0.32281765 -3.9774556 3.67602 2.961302 3.7950742 -2.774086 -3.3902538 -0.2271232 -6.6644216 -8.164759 -1.05612 6.307755 2.2239106 -0.54919976 -3.9240243 -2.4141014 3.6870272 -5.5462728 -0.8121117 -2.8530698 -2.8950381 6.0852685 -1.9117312 -0.13309808 1.0970205 4.58926 5.3309865 3.0331717 -0.39734074 -4.7091713 -3.156754 5.654392 -9.653033 10.493676 3.8370557 -2.5981696 5.189134 6.8365855 1.886163 -6.4215646 3.8868809 9.979173 2.5218623 2.350512 2.2278414 6.0701866 7.7868786 -2.4985979 -0.8442683 -3.6371758 3.1739864 6.3493 -5.625223 -3.484421 2.1215842 -5.359221 -2.8529062 0.5565061 -2.3042555 -11.507355 2.8567047 1.408115 -3.1064262 7.3775487 2.4158454 3.8019967 -5.0789704 -5.234127 3.3811598 -2.5985367 -4.2498345 0.2951685 -1.8316058 11.45703 5.550457 -9.5332985 -4.2488446 -0.17931059 6.456021 4.0517035 1.3902392 -2.947603 -4.4301267 3.7981925 6.897891 -2.5368476 -0.3979791 -0.22180587 2.2863655 -9.28047 -2.6906333 1.9156609 -0.9345334 -7.222975 3.863178 3.600911 2.4543996 4.128376 4.003104 1.0012858 -0.23444147 1.1852473 -1.1536771 6.7858186 0.43698594 0.9819679 1.7087324 -1.4082522 -4.92769 0.91303325 7.66165 -0.0145456605 1.930148 3.99712 -3.1475728 4.3622494 3.7012925 0.909237 2.2832956 1.241983 -4.5888042 1.1423512 2.395807 -2.3647811 -0.45529443 -0.39823988 -1.499906 1.0291866 -6.0821495 -3.689395 2.8841567 -6.3627496 -3.873233 0.90086496 0.699609 0.21854836 0.14937243 3.9866729 5.4625688 3.1491375 -3.504496 1.876273 1.4044992 3.0116827 -1.3300543 -2.9733999 -5.339086 -4.220993 -1.1187148 -4.1533484 1.4776025 0.00021135807 -4.326325 1.5903652 -0.1998133 -5.819776 -4.993829 4.9379954 2.7926798 -3.9016116 1.677565 -1.05716 1.9720558 3.7348251 -1.951944 0.1675252 0.50385106 -2.1034756 -2.781094 -2.9666476 1.3539324 -3.2877393 -0.25632697 1.9656249 0.33557463 2.5775092 1.0529094 2.6385162 -4.2330594 -1.2842861 5.2218833 6.199299 -1.4749427 1.7354846 4.3398914 1.6732287 -2.5596602 -10.088911 -1.7315805 -0.36897773 6.324849 4.8776727 -2.6866472 -4.88309 1.4977582 5.75359 1.8798115 2.411571 0.3418869 9.359297 -1.0886269 -1.7418876 -9.664548 4.7921124 -2.4706147 -0.94467336 5.988059	Chermesinone C is an azaphilone that is 9a,9b-dihydro-1H-furo[2,3-h]isochromene-6,8(6aH,9H)-dione substituted by a hydroxy group at position 1, methyl groups at positions 3 and 6a and a 2-methylbutanoyl group at position 9. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as a Penicillium metabolite. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and a secondary alcohol.
8667	-1.8377593 5.7227244 -3.7199833 -1.9603 2.9659402 -2.8234155 -4.802194 3.2114692 -7.4645214 5.327087 2.1907377 -3.116608 1.5569701 4.408128 4.4730635 -2.2609968 1.3652676 0.81142986 -6.9002542 4.0359592 -3.8996422 -0.91441864 -1.0309886 -6.2100835 -0.8887174 3.3622854 -2.287794 4.25532 0.5336776 -7.598009 0.5239839 2.0025053 -1.0077636 4.8428917 1.9896824 2.5785055 0.20338757 6.0497828 -0.88144 -1.064387 -2.6126044 -0.44900817 1.6815686 -2.1681607 -3.1897633 -0.24959633 5.9682717 -5.8882055 -0.017200701 0.29014018 4.0242467 -1.9514731 5.327841 1.4598515 -0.81722033 -1.1117561 0.8966723 -3.988756 -4.48198 -2.0799963 -3.3730628 -0.42399347 3.1095738 6.263983 -2.5754776 2.3843093 -2.2901208 -2.369825 -2.8389218 1.1280634 -1.822412 2.8046203 -4.632889 1.2927802 -2.9764278 -0.24986434 -1.6508142 3.4451041 6.787493 4.6050057 1.2539017 -0.31676537 1.3670657 0.7774202 -0.8352988 0.9428111 4.956899 0.58218527 6.626465 -0.6117896 -2.7185688 -3.228938 -2.0018055 0.29271844 -1.0874662 1.4360067 -2.2054155 -0.2720504 0.60407996 0.564136 -2.3077552 -5.513218 -2.2051768 -1.450836 0.6097904 2.0505936 0.9017722 -3.4325025 -0.03796216 2.4926896 -4.686532 -2.9526215 -8.279226 -5.649465 3.3725476 -2.4405227 2.3923388 5.193998 -2.992999 5.826907 3.9651074 -1.5385735 -3.7879765 1.3313005 7.752736 -9.111185 7.6248045 4.3889794 1.9485897 4.146148 8.108927 -2.1509752 -8.312782 4.4149456 6.2054105 1.8463641 -1.5260308 -5.68076 0.9515463 1.3904518 -5.534158 2.6626682 0.20358033 1.2032409 5.240196 -5.5634837 0.58616114 2.0098653 -7.869029 2.6774087 7.9443755 -6.7089443 -8.167805 3.3533573 -2.8343298 -4.438744 2.336113 -1.2431284 3.6684165 -7.838482 -0.11211149 -0.3983431 -8.651934 -1.4616674 2.0053146 -1.9671894 9.418758 6.2517157 0.47696784 0.41208756 0.92491317 -2.467515 6.377042 2.7752995 4.063578 -6.0515547 4.052284 1.0137624 -10.073062 -1.2652023 6.691159 0.010996014 -4.4481015 -1.7526096 4.74163 0.23845607 -5.498704 5.7729564 -3.7314668 -1.0834802 9.282545 -0.81940454 -0.6446493 -0.59528625 -1.4448612 -4.539468 1.0066321 0.20433977 -1.3359481 0.8203067 4.177226 -8.830142 2.1460094 0.40322775 1.9292725 0.16512762 1.5659337 -0.14162669 2.9934056 2.479696 -0.5469754 8.221446 6.573332 2.0677712 5.4006305 3.1466568 -2.4041793 4.338711 -1.333266 -2.2196634 1.1778028 -8.490675 -3.895657 -2.1415617 -6.364702 -1.0810484 5.5739517 -1.8284612 1.5377574 -3.2599173 2.3650746 6.038436 0.6146782 -2.271511 0.014557615 4.148842 -4.212897 -0.5239346 1.7849959 0.7835448 0.13001788 -3.4433417 -2.3226533 0.21858457 -2.2073631 -1.0879636 3.528079 0.073579736 -4.299474 3.014472 3.1626797 2.8460906 4.446934 0.4140867 -3.7427335 -1.2139809 4.53302 -4.244746 0.2444292 -5.2458878 1.1417524 -0.28525928 -3.789034 2.819063 -1.4443225 0.905873 -0.40366408 0.715183 2.0935743 6.8061347 -1.2900761 -0.367665 4.1663847 5.5476484 10.027021 -5.5139484 -0.41618028 2.6855419 -0.29338127 -3.2248812 -6.762104 -5.8450756 -3.2241995 4.5067973 1.4155536 -0.43971577 7.855502 -2.31566 1.2758125 -0.7714258 2.012718 1.0017447 4.0768576 -1.6739751 2.2837687 -6.4961724 2.8532972 5.49852 3.1935518 0.5221565	Methapyrilene hydrochloride is a hydrochloride that is the monohydrochloride salt of methapyrilene. It has a role as a H1-receptor antagonist, an anti-allergic agent, a sedative and a carcinogenic agent. It derives from a methapyrilene.
146429	-4.796253 9.685112 -6.028841 -0.50760746 1.9743972 -8.175284 -10.633698 4.188032 -4.73809 2.646969 4.0769653 -8.124999 1.6840012 12.606744 4.589759 -3.3595972 4.582699 5.353536 -12.519579 5.2788677 -6.5077915 -0.786045 -0.35924754 -8.209043 -0.774894 -1.6450963 -2.0413465 8.952778 -4.2441483 -6.1686907 -4.351064 -1.5580032 5.029244 3.0425155 0.528877 5.3563457 3.3950875 1.7048495 -2.212002 -0.12342106 -0.036727265 3.488549 2.5898857 -4.9579496 -4.722565 -4.2553344 10.822234 -2.5434515 0.64460015 1.5526106 8.117504 -0.41896653 4.864103 5.243986 -5.7447834 -4.1775985 -4.67507 -8.906136 -8.186845 -0.97903204 -2.578607 3.2935278 -1.3261895 1.9288763 -3.533319 2.5555742 -3.3378544 2.765225 -2.361837 3.4922376 -0.5544178 4.7152996 -2.6573567 -1.8128531 -1.3185011 -2.2786837 -5.7765737 9.691888 9.751097 12.43914 5.645005 -5.197868 4.2465005 3.2833061 -6.6275706 0.6092014 5.264372 -3.394013 9.269931 -4.985821 -2.5110347 -8.608196 -0.32741565 1.0013978 -0.12116611 3.965805 -2.0252748 -0.14234307 -10.254975 -0.21943569 -7.612352 -5.313706 -9.309562 -2.8124943 8.850515 0.33710492 4.643829 -7.336401 0.5913401 4.6932397 -1.7204973 -8.885183 -7.9176593 -4.2711477 11.938274 -7.0812225 7.585128 1.6918185 3.1639233 10.068542 3.0236619 -2.9549193 -11.589737 -1.702037 14.012292 -9.401732 9.206467 6.4309382 3.0029802 5.4093537 10.491592 -2.3059225 -11.6696825 2.8296332 13.374149 5.225599 -1.539526 -9.259542 0.43410873 11.183107 -4.7398353 -1.5494354 -0.01961171 8.675596 15.174974 -4.6085377 -2.2463458 2.6863177 -10.103218 2.348076 14.10507 -6.039345 -21.853668 1.7337489 -2.3832233 -2.9168224 6.882241 -0.7058138 1.8003097 -13.021215 0.16601501 0.822958 -10.943005 -5.1203747 6.821872 -7.0320315 13.802595 5.1742945 -3.548482 -6.316129 -3.614369 -3.3633099 11.224087 -3.547203 6.32447 -7.1273375 3.6159346 0.9796009 -6.440233 2.063433 12.598179 -1.3811631 -4.7193613 -4.2577667 8.176549 -3.817809 -10.041659 8.051003 -2.1269364 -2.035121 14.196806 -3.0436716 -0.9767696 -3.8644598 -8.705016 -1.127033 4.2520847 -1.8188585 -3.0854375 -1.8421903 4.204083 -16.652561 3.5265803 2.9048967 0.7329729 4.3059525 2.278564 -6.038385 10.3119955 4.088119 0.06593439 13.905725 4.436467 4.7991204 9.820583 3.0122828 -2.7501974 4.618183 -5.1009192 -5.6556997 4.502882 -17.20639 -8.0367565 -7.155244 -13.014829 -0.4898424 9.9868965 -7.3362007 3.6364322 -7.0066223 1.357122 11.570263 5.5689726 -2.6849308 -4.2134786 -1.8247839 -1.409326 0.7079985 4.5860543 -0.6483718 2.5037694 -12.247242 -7.612343 0.02993437 -1.2056916 -5.1995993 5.756642 1.0884049 -5.132785 5.4280596 6.477841 9.141796 5.3979325 -1.9908259 -8.685198 1.2565031 6.583615 -9.072395 1.1508853 -10.542823 -1.360279 -5.0632586 -13.117642 6.0505395 -11.79793 -1.0039881 -3.8257928 2.165205 0.6956415 6.76585 4.3341565 -2.9864998 0.6334332 14.372035 16.059946 -6.977175 7.6055717 6.421361 -1.9758372 -5.84685 -11.073659 -12.331506 -9.430609 10.2934675 5.393322 -6.420483 5.1480045 -0.91155744 8.107803 -2.2662222 0.8521727 1.2584236 12.179253 -4.5945244 3.4167206 -3.8953056 3.4675975 1.7599325 0.60097575 4.9672914	Asperlicin C is a member of the class of asperlicins in which the core 6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione skeleton is substituted at the 7 pro-S position by an indol-3-ylmethyl group. It is a cholecystokinin antagonist. It has a role as a cholecystokinin antagonist and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a member of asperlicins and a member of indoles.
17759692	-3.361465 4.1282487 0.681123 -2.240549 -1.667275 -12.365997 0.93508244 -0.0839984 4.134497 1.7275393 1.4481468 -5.563225 -3.835844 1.7664499 0.66775227 -1.1929826 1.2858052 -5.556737 -14.761039 7.4135766 -5.3485394 -10.000941 -5.7427583 -4.38636 -4.980262 0.9046184 2.009148 4.5329795 0.14834553 -5.1777663 2.3516817 -2.6669402 1.747078 6.6393642 9.2763605 2.2069173 -3.5832117 5.7395163 1.345706 2.4801097 -5.2202697 2.9288447 -2.2346609 -0.77043205 -4.109357 -0.69497544 -0.22377211 3.940971 -1.2027528 11.53564 5.8817635 -0.68137413 4.0616198 1.7847264 8.455655 -0.029109739 -0.44522506 5.532454 -1.5340652 -3.228872 1.1398884 -5.562212 3.7894323 5.45737 -5.6741858 2.280274 5.1867824 3.1285062 -0.4322613 -2.7748399 1.1213498 4.848477 -8.60735 0.6630415 -2.1355252 -3.4097836 -9.997532 5.5015507 -0.0646858 4.0675273 -7.5848656 -4.0954413 -3.7994797 3.5884066 4.05264 -4.1994457 3.523325 2.4187412 7.082203 -1.2703472 -2.1450331 -0.9790201 -0.4353604 4.532838 -2.0392077 0.3649067 4.4370995 1.5169885 -1.854608 -1.4199674 6.7691674 -0.18897396 -7.1989946 -1.890744 3.1828384 -0.13187662 -2.7698193 1.2094101 -0.63356155 3.1442165 -4.086603 -0.3290236 -1.2283971 -0.36458966 7.1791134 -5.151279 -0.58120173 4.848888 5.1876354 5.3930783 3.9912186 1.6571467 -6.7304707 -1.5998904 3.2993567 -9.7761 11.240823 7.2426667 -6.8626804 3.474124 2.9676874 3.6083 -8.959629 9.438815 11.696864 0.94551784 0.7930724 -1.2864388 13.1226225 5.9904404 -4.002294 -0.6288545 0.78616905 3.8559825 14.006365 -8.485569 -4.5132737 9.738991 -7.0170274 0.7212191 3.8834043 1.1075412 -8.110087 4.200098 1.5786306 2.8575726 10.690945 6.074067 10.856951 -3.4943392 -10.679063 0.13660774 -4.9179482 -2.9432867 2.6292133 -3.5043824 16.02289 5.953736 -6.325854 -0.044378296 2.559215 7.278538 5.166072 -0.22782691 -2.2229114 -1.4940574 11.576739 9.314291 -4.483941 -5.432431 -3.086276 -0.49572575 -6.70778 1.1888124 3.02912 0.12673882 -0.1844669 -3.2993658 3.7045527 1.5979935 5.9850917 4.304152 2.8545024 0.3370747 0.03699992 3.0964527 2.553158 1.8563648 1.9119657 0.08832294 -2.064677 -0.32427773 3.4504075 7.4888096 2.0862944 -0.8592576 1.0087767 0.33567706 1.6058681 3.8088956 2.1687393 -2.2885287 -3.9618115 -0.79907084 -1.5266948 5.3906064 -3.2262683 0.46409908 4.705486 -1.81517 -1.6524683 0.9253541 -2.870587 5.8375893 -5.795204 -3.3214755 -6.510034 3.0899246 -1.0969492 5.235375 0.3772567 3.532331 -1.9011027 -0.37979794 0.3751598 0.83913815 4.9650993 -0.4261708 -7.3131824 -3.4146225 -1.418678 0.68113816 0.3831243 -2.118345 4.3931885 -0.28664994 -0.7697909 -3.955607 -3.3397994 -1.1830413 3.7062535 2.5212677 -2.9966655 3.9442763 1.710982 4.016266 1.5280012 -7.530756 -1.622593 3.154201 -2.730205 -4.240542 0.77822 -0.9325855 1.9707865 -0.9473936 5.1320972 3.3385274 6.1647034 -3.1325161 -0.117032886 -0.74445266 1.1898583 1.609067 9.150631 6.559052 -0.83317435 -3.520791 2.8827157 2.4560916 -2.2882552 -1.1379004 1.5429077 1.8158143 7.0860996 -4.8077674 -2.4826767 -0.61645013 6.203455 1.2594717 6.654684 -5.03506 9.962381 -4.526875 0.3281129 -10.9494295 -2.595235 -1.3017473 5.223364 2.9694	3-O-(N-acetyl-beta-D-glucosaminyl)-L-threonine is an O-glycosyl-L-threonine having N-acetyl-beta-D-glucosaminyl as the glycosyl component. It is a non-proteinogenic L-alpha-amino acid, a monosaccharide derivative and an O-glycosyl-L-threonine.
8037	-2.1862147 0.37428498 -3.2356243 0.38611645 1.4270701 0.36144096 0.10125975 1.4728189 -3.4926796 3.0919323 1.2820895 -1.943172 0.4140584 2.0130818 3.1257257 -0.63582504 0.9598005 -1.9163854 -5.2581253 1.5642763 -1.1388769 -1.7818395 -0.6383505 -3.289599 0.1542818 2.7863407 -0.6275351 1.7481984 1.8414137 -6.077392 2.2744727 1.3519315 -3.199454 5.025994 4.076497 0.5216336 -2.9952652 5.5526323 0.069689214 -1.4602153 -0.5602996 -0.94260406 0.5263944 -2.633281 -0.92723334 1.120613 0.28891897 -2.4402437 1.7076387 1.8568088 0.5245331 -3.9373863 2.8687086 0.42882943 1.2123635 -0.13262936 1.6846273 -1.0324451 -1.0766091 -1.8324608 -4.348811 1.6605903 2.4602597 5.424809 -2.5354598 0.77369326 -0.2566258 -2.8787384 -1.3202133 -1.0062711 -1.5319539 0.088145375 -2.629338 1.9697729 -0.9570575 0.021032002 0.92402035 0.44364727 3.7678213 1.055055 -1.4572054 1.1354579 -1.0944543 0.79524106 2.6232972 0.89270484 2.9021766 1.3091741 1.312752 -0.17706017 -0.4388425 2.3336153 -1.5818884 -0.80053586 -0.7336929 0.1982367 -1.4835294 0.18912669 4.6737976 -0.11263077 -0.4493609 -2.7222953 1.0259097 1.1604234 -1.0684475 2.893538 0.13459812 -1.5702844 -1.3703632 0.5709505 -4.385686 0.009233549 -4.863117 -4.266851 0.78153396 -0.24222082 -0.41484588 4.2076163 -2.5910573 2.2036517 2.3344812 1.4545416 -0.03719744 1.6513518 1.5384325 -5.8886046 3.583255 2.5194335 0.4799062 2.7891529 4.9059196 -1.7448997 -5.325947 3.1502516 1.6142613 0.80717564 0.87776124 -0.8420098 2.229535 -0.9369052 -4.175178 1.0353516 -0.84002435 -0.75910175 0.0024431013 -1.2573403 1.844922 0.42230165 -3.0360024 1.3119041 0.69400173 -2.730641 -3.1154032 3.1992254 -0.8368895 -3.801295 0.2796116 -1.2173839 2.971413 -2.4694366 -1.382092 0.46995217 -4.4911566 0.40473637 0.21598491 -0.27647504 3.3030732 5.4172125 -0.054135144 3.3107705 2.4032404 1.8282284 1.0406269 3.610069 1.179114 -3.455079 2.4867802 2.4687235 -6.493847 -1.1628687 1.5131038 -0.111569 -2.7276251 0.6476844 1.469176 -1.4141021 -1.9576811 2.9605103 -2.2270439 0.15487677 2.3567145 0.9698639 0.39278924 1.6967002 2.4754386 -1.8385004 -0.20347445 0.1674086 -0.10440956 2.8871312 3.0674706 -1.118328 0.37903908 -2.310857 1.0004396 -1.3147775 0.623497 1.4627218 -2.1664984 0.09209271 -0.9237809 2.1469886 3.8741198 -1.2176374 3.0004737 1.7586591 -0.6438638 2.8667564 -0.22765303 0.5129002 -1.6825826 -1.381212 -0.60978603 1.2515391 -1.5724925 -1.8925412 0.2543016 0.6418081 -0.6531768 -0.2701821 1.9052337 1.143761 -1.7922645 -0.29718554 0.8358022 3.4575737 -2.7477422 -1.6135973 -0.267926 0.13354747 -0.7682326 1.7651267 1.6182451 -0.14821662 -2.8307776 0.6305134 0.81325 0.6078263 -1.7154444 1.1136924 2.2153995 -1.690737 0.8639282 3.0383487 -0.14917278 -1.1616483 1.7982768 -2.756824 0.53691953 -0.91158575 2.5110261 1.550642 -0.734989 -0.7824826 0.5122999 2.5840704 2.4127612 -0.66909534 2.6022356 3.7615793 -1.8689494 -1.5075235 1.31306 2.3274376 3.4367275 -2.7167692 -2.7464073 0.9576849 1.3652961 -3.7652209 -4.8445477 -1.868376 -1.3246933 1.5318532 -0.24963284 0.15529157 3.9286103 -1.1411581 1.457237 1.9733839 0.9099717 -0.7349123 2.3453977 -0.26913977 -0.111653306 -5.3486533 2.4838142 3.8793688 3.2878609 -0.36672252	N,N,N',N'-tetramethylethylenediamine is an ethylenediamine derivative in which each nitrogen carries two methyl substituents. It is widely employed both as a ligand for metal ions and as a catalyst in organic polymerisation. It has a role as a chelator and a catalyst.
21145060	-1.2079842 2.060224 1.426931 -9.407559 -1.0610124 -9.327421 -1.2092282 5.3931746 -3.2135582 0.58671385 6.2817597 -8.119517 0.5111259 6.820694 5.066981 -3.567993 2.2548246 0.34608048 -10.685527 7.7852573 -7.411731 -9.33407 -4.7067657 -8.420366 2.2782161 1.807403 1.0075417 6.333825 -2.0393765 -2.8249443 0.36433932 -3.5719671 4.253613 1.2873136 -1.0494657 5.086665 1.1050935 3.2633972 1.0759954 4.149105 -5.497067 -1.6001713 -1.4472946 -5.3398633 3.7143743 0.705785 8.300156 -4.715675 -2.8439615 6.5092607 9.814914 2.4659557 3.859915 8.292586 0.8487182 2.7826684 -1.4062033 -2.5659504 -3.8778164 -0.61581373 -0.62759435 -3.0064821 -2.509326 -0.09305571 -2.4647124 3.8015814 2.6762738 -1.2435372 -1.7625858 6.367997 4.698452 -0.8826281 -5.9822273 -1.7753649 -7.344226 -5.0438776 -4.3778315 3.579937 7.9433665 6.407339 -2.624813 -4.006257 -1.5124278 -2.5699747 4.6398015 -2.045231 0.99202263 1.9066799 7.1495404 1.0418457 -2.842326 -3.1131723 -2.0882373 2.4867525 0.5992714 3.919206 4.3669443 0.5691901 -6.7364078 2.2424328 5.6761675 -6.0656524 -8.21108 -4.3647227 -0.3973397 -1.4707668 -0.298428 -2.9691405 2.2902153 1.6082711 -2.1237717 -2.4925082 -5.067189 2.4248006 5.420827 -2.8841631 5.136566 0.9431743 2.4948025 5.5446506 4.8633513 -3.5902276 -6.3198485 -1.1375364 5.811573 -5.849998 5.3456697 6.010367 -2.973247 -0.6661994 7.4814157 0.8639245 -11.235532 4.5614214 10.286545 7.3008814 -1.6350476 -6.0164495 8.248539 3.810794 -3.6986818 -0.8966419 -3.2505698 4.272909 12.2707405 -12.778145 0.37954664 2.945434 -3.6183748 2.172179 6.3616266 -2.91547 -12.534835 0.16052203 -2.4768972 2.0387273 10.832883 1.1711998 -2.1140964 -3.9588988 -3.600901 1.190958 -3.546226 -4.5850368 7.8506913 -7.8602204 11.906185 4.7854786 -2.0906124 -2.2087445 0.59320545 1.7804155 8.855382 -3.9544444 2.2315574 -2.709772 7.112579 1.2159474 -6.442464 -0.5879416 7.5271735 -0.80721027 -6.4184685 -1.6569812 3.5109231 -2.7263076 -6.823091 8.078918 -0.39068 1.255482 6.5372415 0.38635173 1.1868368 -0.6097225 -9.040724 -3.0476108 1.1115255 -0.7936639 -0.8434256 -2.743485 -3.5469756 -11.727992 3.4685173 2.8295424 -3.7900252 -3.0135405 -0.9522002 0.78835607 3.750189 4.051529 -2.2181284 7.1463556 2.817741 5.672601 6.5697556 -0.91323936 -7.1149664 3.8192556 1.1222384 -0.8065214 4.9317946 -2.7276015 -9.104899 2.6416435 -9.097336 -1.5721387 8.936487 -1.6251426 1.309089 -4.1394696 3.4043674 10.677919 -0.6283033 -4.400978 -0.30470484 -0.89102733 -0.82637835 -0.33035505 -1.1004049 1.1980226 3.0258114 -3.9580986 -4.3752637 -1.7664407 5.7910743 -2.761148 3.4097035 0.79513025 -5.320025 2.1992466 0.8164875 9.022772 4.965382 0.93535805 -8.796964 -1.9448564 4.11519 -8.486576 7.820098 -5.552176 -2.1067843 -7.4869604 1.5130513 0.09693384 -5.372136 1.1643628 2.2684164 3.0530648 3.7327485 1.8620856 4.832465 -0.5778951 2.20114 10.925167 11.259766 -4.8256745 2.8177958 2.7290459 -0.7887293 0.13680045 -8.425008 -5.563876 -9.489552 3.9531362 7.5143685 -3.956077 5.848717 1.78467 5.4259048 -0.5832511 7.0334463 -1.3303404 6.2954216 -4.254301 1.5740589 -5.46386 1.600791 0.9774838 6.556075 4.847278	3,5,3'-triiodothyropyruvate is conjugate base of 3,5,3'-triiodothyropyruvic acid. It is an organoiodine compound and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 3,5,3'-triiodothyropyruvic acid.
462382	-1.1959329 7.067799 -0.68367 -11.6911955 -2.9711506 -12.309796 -5.51104 3.1512594 -7.5490274 2.0791118 6.8357463 -10.428574 1.0221014 2.3865936 -0.8964914 -5.331253 -0.46864507 -2.9287188 -11.19675 4.1377316 -11.164687 -3.759375 -2.9081461 -8.530019 -6.3018365 -2.5725958 5.4869356 10.930125 -5.4589953 -7.8716207 1.6976606 -6.98168 -4.425573 6.32813 6.527664 7.1227713 1.4940927 2.5519483 -3.7918487 8.191559 -1.112334 -1.3009268 -1.3593333 -3.5787666 -13.112793 -4.967241 4.7646956 0.7041799 -1.1866723 8.75543 11.085497 3.1191678 2.804869 5.2300982 2.884225 -1.7944757 5.0809655 -0.8629309 -4.6751733 -3.972892 -1.980549 -7.1446877 7.8092656 8.997104 -5.999649 6.9289403 7.3699884 5.146496 0.9454369 -0.7517507 -1.4698751 10.12574 -11.411472 -0.010069609 -6.107175 -0.73952734 -8.127999 3.4524517 4.2120137 12.447097 -7.8858337 -0.77101356 -2.6149578 7.437734 4.3267503 -6.4213057 1.0553576 2.0974798 13.31233 -1.8443115 -3.6246724 -2.441684 -1.3643683 3.8749669 -1.1705779 5.2549806 -0.52064705 2.4944339 -7.885048 4.3830295 1.7112079 0.026443843 -4.5547123 -5.008712 1.020276 -3.4716752 -4.8874702 -1.1781328 -1.5916814 6.6553473 -8.071835 -10.156944 -11.530082 0.7810986 1.5307469 -2.5590577 2.6943872 8.012228 1.6549855 8.634188 3.9719553 1.0092986 -4.965649 1.1911309 6.5002675 -13.849315 13.347308 14.520898 0.79661715 1.3077586 17.137112 -1.2102594 -10.346141 9.027674 5.067211 -2.8364997 -4.630674 -2.2223284 12.161526 1.0219692 -4.1213336 -4.0868526 -1.7851294 7.426469 11.75846 -16.750717 -1.6566331 4.6649218 -9.577239 -2.0063512 3.6632776 -5.7271814 -11.790976 7.329129 -0.23934282 -3.9567177 2.6620855 4.3266478 8.003151 -7.6466722 -9.631258 1.8896773 -5.047545 -10.17262 3.5813172 -5.409845 14.633411 5.1201544 -5.7327256 -2.6525319 -4.357013 9.122943 3.5426476 3.1172159 -1.6339735 -8.282346 12.363296 11.315246 -17.101503 -17.72165 9.999649 -0.03551061 -5.121432 4.663721 7.5352287 3.6976469 -6.0871325 5.9050674 2.7316895 10.276473 9.286388 7.819684 2.2227752 -8.278045 -1.3101655 -2.5838375 6.056879 4.8948393 2.6351697 0.6436816 -2.9604564 -6.8607993 1.8142321 8.921291 -1.2126881 -1.5868754 6.817328 2.3002837 8.727969 4.700349 1.8354886 -0.96810687 0.36965424 -2.253294 0.5557042 4.697561 -6.945791 0.6126914 2.8355086 -0.1800715 0.386153 -1.589647 -6.9607754 1.058707 -14.049411 2.8685212 0.75325865 3.7017007 -8.954995 6.550284 2.4457858 6.6410403 -6.974019 -4.3795505 6.060113 1.023803 3.6779177 -1.3317752 -2.5332632 -0.27259374 -0.38331646 3.1756845 2.2226648 -3.3274717 4.8795123 -2.2122443 -1.4358737 -0.8950052 -7.9973397 3.4366665 7.2262793 6.076839 1.5431596 2.7095263 -5.0999556 -2.7866964 7.9623966 -1.5866091 2.3494666 0.6218233 3.1571844 -4.8106074 -6.058794 0.3587141 0.14173901 2.602473 1.5877094 5.0080824 6.3765993 -0.09688932 0.70879114 -5.7501726 -0.4369996 6.673651 12.007886 -3.4526083 3.4768853 6.3015885 -1.0955769 -2.1851335 -12.166608 0.5298866 -5.1543565 9.256953 11.396598 1.6703471 1.0618553 1.242089 6.3074403 0.617338 11.949748 2.8104284 8.790884 -8.753279 -3.1114843 -8.755949 -0.91676575 1.0866082 1.6349373 4.192909	N-benzyloxycarbonyl-L-leucyl-L-leucyl-L-leucinal is a tripeptide that is L-leucyl-L-leucyl-L-leucine in which the C-terminal carboxy group has been reduced to the corresponding aldehyde and the N-terminal amino group is protected as its benzyloxycarbonyl derivative. It has a role as a proteasome inhibitor. It is a tripeptide, an amino aldehyde and a carbamate ester.
70454	0.43705118 -0.5415215 -1.1599805 0.6551089 -0.88316894 1.9736428 0.4542563 -1.1885877 -3.5666368 2.4174082 2.0255208 -1.4738684 1.929297 1.6492962 0.4748323 -3.0988164 0.8542592 -0.5301165 -3.97429 2.4963381 -1.4406472 -1.2195319 -0.47542632 -1.0886616 -2.5172062 0.87569696 -2.45796 0.7982434 0.43957567 -4.911991 0.17926481 -0.13497671 -1.7273734 4.45719 3.1419902 -0.27456737 -0.19166258 4.2212257 1.5344009 -0.20484807 -0.4764812 -0.35626626 -0.8403498 -2.1083627 -1.6064732 0.3175512 1.269236 -1.9411423 0.062578574 0.18075871 3.1100264 -1.350148 1.3466163 1.852236 1.0851051 0.8453707 1.0479606 -1.7418977 -1.2729924 -1.6239125 0.38637337 -2.3093655 1.634946 5.6465044 0.5215466 1.2370123 0.8024792 -1.0501826 0.35077512 -0.339101 -1.7818997 -0.66465604 -4.0684657 0.30194184 -0.8706937 0.38560593 0.5935396 0.9054614 1.4005193 -0.3777272 0.2070233 0.93352795 -0.29096764 3.4794264 0.6477804 -0.39151722 2.4573054 -0.16112481 3.5666637 -0.027416456 -0.8885502 0.53355837 -0.22640249 -1.1937358 -0.8785246 1.567763 1.911721 0.19872893 3.599037 1.3170393 1.4643505 -1.282905 0.7333466 0.6043135 -2.1891007 2.2889192 2.9671795 -0.16168858 -0.9429047 4.7282133 -2.6766925 1.9383066 -4.393536 -2.2665772 -0.29068264 1.8413796 -0.43052402 2.1307096 0.013076514 1.3608639 2.2900336 -1.036623 -0.2101878 0.88732874 1.163633 -5.236356 3.4724436 2.455165 1.7671674 3.9541154 3.9896555 -3.4585812 -3.7373013 2.8134067 1.641676 0.45393407 1.4845738 0.100263506 2.5781045 -0.60950387 -1.895717 3.162206 -0.34996378 -1.0677176 2.012132 -3.164364 -1.4178979 2.2244503 -1.5323396 0.44747147 -1.3080962 -1.9538878 -2.3329678 2.7951584 -2.1051633 -1.2818991 -0.14930168 2.0836208 2.5641518 -1.0318053 -0.4205553 -0.12457325 -2.765271 0.6693651 1.9765222 -0.2887054 2.8956287 4.23245 -1.8840402 1.6161859 2.9857016 3.302555 1.0382543 2.772923 0.61321175 -1.9958138 4.6027565 1.834915 -3.0181928 -2.0534468 0.5286284 1.5437098 -0.25139427 -0.18912537 1.3727478 0.6230505 -4.1033053 3.6213865 0.5448604 0.906338 2.3272219 2.060076 -1.1946245 -0.87493396 2.9724908 -1.2664196 0.72572756 0.7330509 1.6233656 1.5848927 0.7254919 0.3759218 0.14002682 0.7382335 -0.66689354 -1.2902086 0.12868512 -0.045924693 -0.22877876 1.4425921 -1.85345 2.2813177 3.6417375 0.04743974 3.2949624 1.7297661 -1.7335997 2.5583062 -0.21419185 0.92228484 -0.4431182 -2.1435473 -0.56786036 -0.4149807 -4.294961 0.0020866245 0.49921834 -0.7132897 0.94446814 -0.28243756 2.2590773 3.112759 -0.51880354 -2.332164 2.3179173 2.8203955 -0.8417663 0.2543918 -0.45001814 -0.16100478 1.7342483 0.58980787 0.8969304 1.2620109 -2.575895 -1.7634809 2.5549166 -0.9622854 -3.7607257 -0.016711518 0.2802225 -0.09190999 3.636538 1.7023687 0.4248889 0.32871366 0.8668091 0.05524832 -0.51423544 -2.815555 0.46568945 1.26875 -3.5500717 -0.7006564 2.0256073 0.11219913 1.09185 -1.0177016 2.568707 1.2350726 -0.97027904 -1.4962016 2.9098032 0.32997176 1.9226658 -2.7345004 -0.46755832 2.4261737 1.1811872 -2.1232262 -1.3355609 -0.17341363 -2.0184965 2.483104 2.2696888 2.0469487 1.6981862 -0.93703383 -1.1566374 1.3461417 2.8372207 0.48731887 2.3542912 -2.1182022 1.246731 -3.4187508 -0.41010934 3.6643004 0.82821065 -0.07743095	N-(trimethylsilyl)diethylamine is an N-silyl compound that is diethylamine in which the amino hydrogen is replaced by a trimethylsilyl group. N-(trimethylsilyl)diethylamine is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It derives from a diethylamine.
44233476	2.9131289 3.305627 -0.708876 -2.498302 -4.353969 -5.621859 -3.5339425 0.3478495 3.2452276 6.1084433 4.949785 -3.637606 -2.047379 6.167974 2.3525033 -2.4179795 9.94902 -0.8515502 -10.956649 3.2099643 -1.7015111 -10.947291 -4.7561913 1.2016674 -4.624368 1.7252254 0.62685573 8.38177 -0.6684713 -6.1538363 0.49540615 -2.937004 -0.6322319 6.6234155 7.6618485 0.81873405 -2.3690042 6.893689 -1.5272628 -0.88300216 -2.9228952 3.4271183 6.6686573 -5.549813 -3.213724 -3.376482 -0.5713838 0.5785512 -2.0868483 5.763403 5.392461 -4.5803723 6.362596 2.2434468 2.2873552 5.7667966 -1.4250206 2.7831337 -2.652625 -1.3906434 7.9601374 -5.361888 -2.6068587 9.462789 -3.63895 -4.4037957 4.039655 5.4433303 2.2285764 -2.5002415 -4.5753727 1.8780401 -6.9147787 1.7184975 3.7061076 -2.187667 -2.1879992 6.3857303 2.7940583 6.2826347 -2.7393296 -2.6717224 -1.0873227 6.2914824 2.2112923 -3.9064212 2.8753858 -2.4097018 6.7424593 -2.5464404 2.7332482 1.6383092 -0.1467428 0.4093244 -1.0668292 3.6168723 2.3349843 1.6627066 -3.558528 -4.4948 0.78105754 -6.090383 -6.2980437 -1.9263577 5.332042 4.816576 -0.63585275 -7.9134574 -2.541529 6.7152915 -5.4848638 1.5680238 0.309143 -0.6515484 7.2247553 -1.9445996 0.34601915 -0.9439879 4.1606297 5.412756 3.69139 0.19883138 -4.1039767 -1.3521496 7.358099 -11.010805 7.605863 2.4716053 -3.0988474 7.845353 2.997766 0.8759259 -6.8437066 5.032029 9.801755 2.0502894 3.2405555 3.3547254 7.2263904 7.7181816 -2.8434567 -1.8908079 -1.2677542 2.1339152 4.6343136 -5.609479 -6.1525197 4.625876 -5.1705904 -0.61320657 0.088597275 -0.48901927 -7.9776073 1.5251763 0.7554411 -0.028702736 6.0133967 5.328148 7.141091 -4.4332285 -7.5694346 0.40423918 -3.3509946 -3.5298343 -2.0674012 -0.8976496 10.939729 5.5994973 -10.697731 -1.9339108 2.5341034 5.946841 1.2777497 0.2200141 -1.2034858 -2.6489444 3.721366 5.9060283 -2.2747023 0.7050057 -1.0980273 2.1101763 -6.4096594 -0.17968783 3.8399043 0.49070743 -7.6094747 3.806613 2.8261862 2.2579312 5.7281423 3.6210966 0.58102626 -2.7014883 3.1673424 0.6559649 8.225444 1.5217745 2.4299161 2.4886198 -1.0048577 -0.36894447 2.5886214 7.5386252 1.3683472 1.2726318 4.913688 -0.5421644 3.0181165 4.581838 -0.5797812 1.8029281 -2.6525588 -7.823682 2.5029087 -0.021887831 -2.0456963 -0.16354313 1.9882214 0.1808963 3.0625284 -4.5367036 -3.35007 2.8714633 -4.810752 -3.5693395 -0.4706419 1.8876442 1.7552477 2.5691366 3.3541067 3.368151 1.3016338 -3.5855298 0.21902335 2.3606248 5.6790767 -0.18771046 -3.8650038 -7.778504 -1.0100327 1.5154165 -5.2528625 1.5750712 -3.2645273 -3.8653858 0.28901234 1.6823511 -4.333125 -4.6129556 3.650185 1.0112134 -3.5256314 -0.012327097 1.9116144 5.0356517 4.216189 -2.5861886 -0.22451398 -1.4764558 -4.738818 -2.277774 -1.9986202 2.160677 -1.222437 -3.7693648 0.93423814 -2.5112658 2.9194763 -2.423117 0.83381397 -0.88565844 -0.55191404 5.650249 7.632334 1.8012958 -0.0914485 2.4216826 -1.101696 -1.9807482 -7.331813 -2.1740992 -2.0647242 3.4736981 2.7405515 -3.2958782 -6.760687 0.15431412 7.7301393 1.5556474 4.8842716 -1.9691682 12.910776 1.0663668 -2.1079202 -9.690784 4.919978 -2.1909285 2.5832074 6.8248053	14-hydroxyplatensic acid methyl ester is a polycyclic cage that is the methyl ester derivative of 14-hydroxyplatensic acid. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a secondary alcohol and a methyl ester. It derives from a 14-hydroxyplatensic acid.
18496	-1.0162203 3.5794191 -2.2028344 -1.194746 1.1128978 -4.8871713 -3.8451865 2.933394 -0.4321049 1.8700217 1.6503959 -3.5760288 -0.18812922 2.6521425 1.6598938 -0.73930675 0.9887266 0.19836849 -5.084498 2.1382704 -2.3156738 -1.2724355 -1.010741 -2.710245 -0.1807421 -0.13636029 -1.2022943 2.8281488 -1.2072872 -3.5404491 -0.04175666 -0.11321859 1.7673393 2.5036042 1.0361658 2.3171873 1.1215352 1.435152 1.2260289 -0.2568416 -1.8357464 2.5087674 0.2636425 -1.4470693 -2.3215032 -0.9447915 2.5780945 -0.60812074 -0.7327587 1.5025871 2.88382 -0.36910832 0.94467896 1.7448266 -0.05127951 -0.89891565 -1.2534734 -2.9669755 -1.4034377 -1.4798751 0.2985936 -1.1643094 0.41679496 0.53984994 -2.3581173 1.0938118 0.08851316 0.6462347 -0.4502322 1.6490198 0.90986943 0.92704976 -2.3658197 -0.5337854 -1.6376178 -0.17661527 -3.0728397 1.913967 2.515029 3.1487942 0.81591374 -2.3881912 0.8128794 1.0264553 -0.67152345 -0.33285666 0.44703257 0.25699475 2.1757448 -1.3033559 -1.3380977 -2.6635506 0.124116585 1.0593615 0.094216794 -0.11247884 0.745092 -1.2560569 -3.1471193 -0.90427476 -1.073862 -1.0862195 -2.1762931 -0.9280915 1.5721647 -0.39270252 0.74967206 -1.4753073 0.22781429 1.3796887 -1.2830834 -1.4832232 -2.2133517 -1.7293844 3.8310647 -1.1648371 2.8582418 1.6837834 1.9395845 2.7824676 1.4590151 -1.5349867 -3.5992017 -0.78515685 3.143548 -1.2328202 4.331823 2.6040878 -0.053706706 1.4349637 2.2539449 1.979217 -3.8586085 1.9875205 3.7447681 1.4730815 -0.9723781 -1.6223346 3.2672226 3.3442347 0.2492602 -0.72319114 0.24961188 1.6399468 4.7975473 -3.5116808 -1.263276 2.6143086 -4.003603 1.1508274 4.033116 -1.9287788 -4.796477 0.13288438 -0.29701984 0.53582126 3.079869 0.81770706 1.8728831 -3.4044876 -0.5982366 -1.2327406 -1.9808853 -1.4063902 1.6666659 -3.3040063 5.8913364 1.750335 -1.5052307 -1.113384 0.15311226 -1.8824679 3.9781528 -0.84425133 1.5294725 -1.0395654 2.4052238 0.15346926 -0.2863152 0.18823707 2.3741453 -1.4469556 -1.8321414 -1.468963 2.8024478 0.14171638 -2.7400727 0.4037103 0.15772802 -0.41988102 5.635982 -1.2007068 0.11991381 -0.41540006 -3.1655748 -0.53605384 1.0014112 -0.8951144 0.017922098 -1.7004819 -0.69972104 -3.5274725 0.65314966 2.259084 0.12089786 1.4278224 1.9337152 -1.8602316 4.1026306 2.081667 -0.3044911 3.627299 1.4813219 2.2650638 2.5923314 1.5559502 -0.9237473 2.1091828 0.8052473 -1.7347913 0.7690949 -4.9162536 -4.351012 -0.08907728 -3.5189447 -0.116391234 1.2500525 -0.90465033 0.29097596 -2.0694358 0.6188057 4.5507374 -0.571944 -0.85280335 -0.6860552 1.1304193 0.2240969 -0.2107924 0.5763489 -0.7366379 0.9494068 -2.2918801 -2.146374 0.8489274 -0.5375656 -2.3471901 2.387809 -0.02792041 -1.355441 0.2485294 2.8710322 2.1815171 1.694871 -0.010201305 -1.3001695 1.9787794 1.5499783 -2.9523864 0.07947001 -2.8178422 -1.0233465 -1.2374946 -2.3554366 1.4894792 -2.096732 -1.1268986 -0.23026837 0.8073408 -0.09619792 1.0797756 0.09927833 1.0494409 1.5130998 3.371855 4.6693153 -1.8481553 1.6115987 0.7084476 -0.910361 0.3438929 -1.5351702 -2.4034235 0.07064179 1.9083085 1.4082751 -2.9882553 1.4943582 -0.81472737 0.31875372 -1.3216239 2.2063994 -0.5135198 2.6265342 -1.8394394 -0.06878706 -2.9988532 1.0593458 0.24306107 0.81072396 2.104158	6-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 6 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It derives from a nicotinic acid.
25200362	1.5023335 8.435864 -3.6923733 1.2315404 1.1517032 -10.928511 -7.4731383 3.2187593 5.2418013 3.9658089 5.3949156 -6.645938 -4.8408585 10.488101 0.95237553 -3.6812227 2.2732823 -0.5014243 -13.349117 4.5944657 -4.0238557 -5.350777 -11.570587 -1.4942225 -5.791499 2.585996 -2.8151603 3.7497275 2.2060409 -5.538697 2.935243 -2.4346209 3.8460233 6.344591 10.3352 -1.4894229 1.2482504 2.9099095 0.7755578 -5.879843 -5.5581174 1.7636105 1.5770912 1.3304765 -5.719304 -1.4743807 3.9551096 -0.19998094 -3.1683228 3.9929945 8.123527 -3.2984676 4.7579923 3.9980316 4.8093944 -0.33023626 -3.1176245 -0.8143481 -5.04264 -0.56313354 4.2489243 -4.4470844 0.76149076 5.2698007 -4.034199 -1.4989125 3.3323126 5.3104844 0.2044954 -3.395989 2.0298326 -0.21042676 -3.4575229 0.666236 -0.21309152 0.8635689 -5.7797637 4.845916 3.1513767 1.6196163 -3.723749 -6.7524614 1.8646349 3.3220756 -2.9911704 -2.2297819 5.6011806 1.5338906 3.613761 -3.7874591 -0.39814615 -3.3235357 1.0973363 -1.1279492 -6.481244 -1.6338537 3.4106157 -2.8789415 -0.9704764 -2.1283 2.7797723 0.5641467 -9.739641 -1.0039505 7.1548095 2.04595 4.009035 1.221791 0.5317333 2.9386673 -3.4991298 -0.53121394 0.78444266 -2.3818114 12.055301 -3.9071429 -1.8995265 -0.51609844 10.714532 5.914376 6.2559175 -0.7943511 -9.349025 -2.5660312 6.664785 -8.069711 10.79671 5.1727347 -3.6282663 6.1133714 -1.5760599 3.9671888 -7.61028 5.2384815 14.352138 1.4793239 6.5883536 0.53314376 6.8736076 7.7517166 4.864512 -3.3634312 5.671055 5.0505843 8.412347 2.0340257 -2.65531 11.222992 -8.739158 -1.8105049 6.1874537 0.13397858 -8.616152 -1.3860404 0.72280884 1.7733558 8.692561 4.2037964 4.069856 -4.563967 -5.8541 -2.4522698 -7.7707987 -2.057884 3.3431263 -5.78825 15.564744 4.3062553 -6.009074 -2.9498067 1.9646865 -1.1825014 6.331525 -4.292371 0.39934105 -0.9649188 5.5131493 1.0531815 2.466576 5.0025983 -4.603705 0.5247295 -4.3730216 -2.426384 2.8007069 -1.4200039 1.1889405 -4.424642 4.3429565 -4.048437 7.716852 -2.102728 -1.8630834 2.4367547 -4.642222 4.194492 0.4191199 -2.857247 1.3561951 -0.5832363 0.56571543 -2.862463 1.4122953 8.259239 5.512467 0.25902507 2.9452448 -5.0270634 4.4313216 2.2542899 1.5237881 0.62029546 -1.5216272 1.4856116 -1.2987623 4.877048 2.5337358 3.2697194 0.342087 -4.810076 0.6890285 -13.033796 -3.6083927 1.4145219 -3.3075986 -5.0303955 -3.6791575 -6.1499643 0.884456 -2.3256383 0.8131587 1.8996997 2.2836258 5.8883214 -1.2351735 -0.35553896 4.344423 1.6650463 -2.7054167 -2.4447048 2.666622 -9.208624 -8.548446 0.32177895 2.359021 -1.8939923 5.138016 -2.4848013 -3.9364638 -3.4209406 8.293504 3.9581609 2.7988484 5.3934274 2.9767594 6.5999503 2.270399 -8.796991 -5.4363036 -2.617636 -3.1052756 -0.85197484 -1.7165946 2.6433573 -1.945361 -4.2103376 0.6056172 1.502314 4.3970327 2.3415048 0.62451744 1.3483405 3.8804183 1.477959 11.821053 3.782408 6.497531 -0.9328128 -2.5388057 3.5264254 0.4207026 -5.768189 -1.1061729 2.3994908 4.057562 -6.0335007 -6.735366 -6.11808 2.8156211 0.16250542 1.8691653 -2.110673 10.665794 -3.679545 2.74685 -7.355215 -0.28663912 -3.0627947 1.4158138 1.1449045	3',5'-cyclic CMP(1-) is the conjugate base of 3',5'-cyclic CMP; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3',5'-cyclic CMP.
132473005	4.316461 13.965724 6.1144414 -17.62562 6.477891 -20.764286 -8.198892 14.61792 -9.4795475 8.790371 11.778948 -21.127642 -0.676192 -3.8834383 -1.5214105 -11.298008 -2.1608744 9.739372 -29.787169 2.961059 -16.722324 -13.846025 -3.6668518 -32.777363 -8.551249 18.490786 2.246811 19.905888 -12.959623 -15.737384 2.0221636 -11.948653 -0.015191019 15.876262 19.042038 13.7810335 -11.715846 34.655476 -4.8894672 16.949152 -12.110408 -17.747324 -0.042279065 -5.2903895 -24.327265 -2.5022027 -4.1610208 9.11527 -3.0273366 23.57558 20.32748 8.090831 16.30344 12.89761 15.592892 -15.795987 2.911183 -1.6720016 -1.8189902 -5.823428 -3.3420358 -26.314993 3.6277683 29.570923 11.496608 2.7238543 -1.6914083 -2.0712175 5.9966493 -5.601868 -1.7215763 -1.0262771 -14.027733 16.363977 -5.3145075 -1.9169668 -9.053081 18.194115 1.9751432 6.7367887 -18.170319 -8.7022705 0.5531598 15.728048 5.8387547 -2.474376 13.419521 7.6815143 30.909098 -14.140591 5.46625 11.496417 11.620469 -0.7857987 2.8604126 -3.5584903 6.3324413 0.5566459 8.626012 15.781227 13.591005 10.308668 -16.817133 -3.2285204 -13.967353 12.597713 4.4501996 2.4692748 8.820595 21.686302 -12.83896 12.178371 -17.707664 -4.9581814 10.917611 -7.864291 -2.6651328 10.752002 17.218374 24.728348 28.149815 9.623742 -23.216318 -3.5956302 13.310871 -40.63075 21.297388 28.162535 0.3159172 15.741083 27.264153 -12.647613 -13.968955 15.994773 24.875404 -2.7510312 10.042611 3.269267 33.78401 3.2317631 -18.514687 2.9849656 3.1389406 13.483579 36.438618 -37.309174 -13.944009 28.947006 -24.537207 5.6707525 16.108232 -1.4846995 -20.928675 8.443707 -13.89075 11.190397 20.731153 25.916464 39.549103 -6.2051387 -29.13738 4.5830326 -17.3333 -18.29294 20.58148 1.7778012 28.128838 23.270168 -14.193696 15.226934 11.987908 22.590876 1.6490825 0.23035893 -5.2002487 -3.3933115 36.77739 16.058289 -33.37394 -31.35248 3.2638962 3.7446103 -16.626984 4.138164 18.86722 9.923837 -4.842423 -0.58599186 11.502452 19.770088 10.9904995 28.112076 -6.983348 -1.0266196 -2.884787 4.3396683 2.4123359 17.604202 11.992539 3.4367764 -15.999855 -6.9818354 9.968744 13.761868 5.7463417 -18.37057 0.9691959 1.4289868 1.7215914 6.140882 -7.847149 -0.98400414 9.613819 -20.785276 -0.356649 2.9489298 -19.717882 -2.8637657 21.091686 -12.034913 -7.047039 8.732065 -13.756851 12.194081 -43.425835 1.7890877 -12.10824 1.1722621 -13.665197 16.982159 0.24834178 7.510139 -11.442504 -10.327517 0.15752643 1.8362014 28.538485 1.9341823 -13.313452 1.2313784 -2.9671574 -10.451596 5.906573 -6.129034 11.722831 6.9223065 7.561915 -10.034698 -11.227011 16.680174 14.706458 1.7656142 -3.4615684 6.0100837 3.6965218 -3.1064763 14.5560875 -23.954271 -17.687527 -10.473049 0.5985719 -15.538064 -2.444562 -8.753141 11.346857 -3.4964206 2.3586426 -12.431102 20.432262 -6.06371 -11.196028 -8.549046 4.1679296 8.097041 12.098693 27.97934 -9.696682 -10.626676 18.233068 -6.500761 -12.777574 -7.6084948 -7.8383956 -2.9795263 24.994211 5.520457 3.8116336 -3.745361 20.644983 12.825985 21.46103 4.1482115 22.843641 -1.3891084 10.636773 -22.630985 12.136011 -2.9869666 12.9369135 15.344015	1-O-[6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl]-N-hexacosanoylsphinganine is a glycodihydroceramide having a 6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. It has a role as an epitope. It derives from an alpha-D-galactose.
87571	5.694303 6.02748 -0.5873419 -2.4530895 -2.393756 -0.08052291 -6.333782 1.3310869 -2.022187 1.04203 5.4455667 -3.9052684 -2.468999 7.042765 -3.1640873 0.53875446 6.075996 2.5361643 1.884342 3.999877 -4.4788 6.247495 -8.555188 -3.78793 -2.4514892 -2.6658192 0.7738774 5.9788375 -2.6492004 0.2635356 0.5943842 0.0258202 -0.30046868 2.545488 2.3699453 -2.5234792 3.7835982 0.4678145 -2.0656874 -1.5745 -2.897957 -1.4061795 3.942625 2.7547386 -0.7638692 2.1965327 2.2900178 -3.9074254 -0.34629336 -4.9595275 3.62241 -1.8989022 -1.0671462 -1.052242 -3.8681185 0.15610377 -1.1255982 0.77360535 -5.0716248 -1.2664658 5.520813 -0.66597176 -2.4930532 4.7232285 0.22872768 -0.4337434 -2.3960485 0.30112278 0.77735794 0.3001601 -1.4294106 -0.5856132 0.6054332 -2.4750648 1.6340908 -1.4247589 1.5421196 5.9793477 6.1084266 1.8995769 -2.38169 -5.2712803 -0.21489334 6.352405 1.0641408 -6.5569706 1.9598217 -0.38266826 8.360514 -5.63917 0.34311754 -1.2518797 -1.5349913 -0.124341995 -7.2928596 6.2196426 -4.75923 -1.9367208 -2.9673083 2.3865194 0.5267343 -3.1780744 -4.918869 0.12530337 1.1844902 1.3164332 -0.6761611 -1.9156501 -2.918833 5.6750684 0.03613103 -0.34255236 2.4415348 0.6207415 7.713679 -4.5818934 -4.438598 -0.6812903 5.8913593 2.121099 -0.96763146 -0.4334907 -4.2813377 2.6864412 3.3864286 -3.5490546 5.3320165 4.2764564 2.597509 3.6481009 -1.0660216 -0.63036937 -8.824175 3.666882 4.5170507 -0.4448454 5.3118734 0.85225993 1.6561449 2.194741 1.0341911 -0.39409885 5.4940042 3.163154 1.979528 2.73355 -4.582898 8.205098 0.65563244 0.784485 -0.5608714 0.7189879 -1.3538352 -2.6782458 -0.27478242 -1.2715493 -0.09415072 3.5635633 3.116924 0.87606204 -2.995402 -2.2257304 -9.750662 -1.272502 -4.674494 -5.9603233 6.5876913 0.676652 -2.7751026 -1.5527221 -2.9042318 -2.2003534 3.4857252 -2.9182568 1.5747089 1.7034001 -1.4576681 3.692422 -0.6525923 3.8565469 1.750247 1.8520733 -0.6281927 0.7267057 3.1799452 -2.5594885 0.7643125 1.235883 -0.29395336 3.0891933 5.9330635 -0.36931992 2.8251417 -3.056826 -4.0397096 3.5367904 -0.1915983 -2.644618 1.1320944 3.486298 6.437521 1.2214948 -0.13194427 -0.22065297 4.414888 5.1667714 4.3228564 -3.5957632 0.5494409 4.775081 2.5828996 -1.5527718 -0.7312109 3.5922961 3.1770532 -1.3249841 3.7280505 -6.069838 -4.863718 1.7480501 5.775523 -5.7289944 -0.7004486 -6.402659 -1.8029401 -3.3853881 -1.0482631 -5.1425495 -1.2272518 1.0268875 -2.5746436 -2.5317316 3.041123 1.5761654 3.1702728 1.2592577 -1.5395404 2.278638 0.98888814 -0.7567924 0.8878945 -7.7282386 -6.0453467 -0.35923207 -4.2658234 -1.5658565 0.8822756 4.059677 -4.397127 0.46691853 7.0286846 3.8840816 6.8699794 -0.5839491 -2.3378046 2.0079877 2.032167 -3.9727464 -0.47700173 -4.845755 -1.6730344 0.56968194 -4.029131 1.4085262 -5.735527 -2.691695 -3.2584393 -0.7997456 3.5257022 2.076644 -0.03512416 0.059766803 -0.8242806 2.4433556 5.8889046 -3.8416414 -1.3100123 -2.726151 -7.893757 -3.1527793 -5.3108144 -0.12858112 -5.8818245 0.39488143 0.63402116 -2.8343112 -3.293778 -0.8937384 -1.3490626 -0.9855193 0.24912274 -1.5240095 7.354219 -3.029984 1.5345345 -2.6662216 -1.9182513 -1.7675016 -0.9456777 0.52124476	1,3,6,8-tetraazatricyclo(6.2.1.1(3,6))dodecane is an azatricycloalkane that is tricyclo(6.2.1.1(3,6))dodecane in which the four bridgehead CH groups are replaced by nitrogen atoms. It is a bridged compound, a tetramine and an azatricycloalkane.
90659796	1.6345285 19.830639 9.333083 -17.373203 0.746948 -34.7054 -4.4083214 9.17588 1.3977506 11.432492 13.37404 -20.911425 -8.812388 0.36922845 2.266599 -8.363492 4.6164694 0.8121495 -47.1661 14.226164 -18.744024 -29.164074 -14.446906 -31.71049 -14.947706 19.113277 7.753174 23.905306 -9.503774 -19.21734 7.175134 -15.705292 -0.17032641 23.51337 33.353977 13.911656 -16.335432 38.67903 -4.3721395 14.163528 -18.37682 -11.725364 -0.243426 -3.2098799 -23.044928 -0.37768817 -6.7019477 16.489626 -6.73631 37.580833 24.324066 4.6249633 23.303663 13.641866 25.612732 -10.860156 0.95836747 14.594586 -2.4276376 -10.405182 4.248369 -31.187246 6.246763 34.58095 2.7804823 -0.6543311 7.7550616 1.3272958 4.959145 -13.251569 0.2517773 2.6857996 -22.83174 14.491516 -4.520938 -4.8505974 -21.433533 24.315838 2.6931384 7.992879 -26.511627 -13.564 -3.9437783 18.835255 12.699617 -7.0175896 16.884981 9.873532 34.898468 -13.615372 4.970833 9.9965105 9.448182 2.8630223 -0.20769162 -1.786656 12.319102 2.9783907 5.5785613 9.686289 23.710205 7.032637 -26.832914 -4.984496 -3.967981 12.796943 -2.4285522 7.99407 7.820528 24.935644 -18.645613 14.714008 -12.297793 -6.206378 22.462309 -14.249635 -11.731037 16.338556 25.087927 28.358892 31.262629 12.868159 -27.752249 -4.920565 18.802736 -49.89158 31.93223 34.1786 -13.416638 22.073128 21.141844 -4.434536 -26.400888 27.94331 40.611317 -3.38109 12.556111 0.97889274 48.7762 14.3390255 -21.982853 1.1808559 6.437626 16.985325 47.527637 -42.409 -19.575592 40.62192 -29.50869 4.0093656 13.311344 6.278693 -26.572416 11.7220745 -7.2843556 13.481609 33.77832 33.68546 51.592567 -8.006153 -40.805233 3.6299226 -21.934464 -15.598476 20.582014 -0.6755452 45.864185 24.92178 -22.823874 14.855107 15.801146 31.089432 8.502036 -3.7641633 -10.789572 0.3805164 47.95922 29.791115 -29.761868 -29.316166 -10.608419 3.7173488 -23.91293 7.3882856 17.098534 7.335827 -1.1558453 -7.4183865 17.240883 17.454657 15.43563 31.559982 -1.3154749 3.3136606 2.005583 13.116444 8.153751 15.39177 14.82603 4.281339 -10.794175 -0.8271552 14.022459 22.352291 11.391919 -16.8358 0.979157 -1.1228312 1.4157685 9.781903 -1.6337445 -4.784438 1.3554567 -21.086096 -3.3349164 9.5054035 -17.509829 -4.8769016 24.11583 -13.383148 -7.5876317 12.315843 -11.358482 22.49514 -42.95093 -6.055102 -22.061895 7.8358593 -10.220948 24.101425 0.88985735 7.155446 -8.413215 -7.8140564 2.2507703 -0.76612437 32.238697 1.7880465 -28.477518 -9.598423 -3.6502688 -7.6949058 5.636557 -8.817849 19.258812 8.714798 3.413286 -13.418237 -12.744642 14.194928 18.651814 3.1462426 -8.947112 13.322218 10.29207 1.434054 14.062003 -29.814081 -20.520355 -3.4948263 -4.474645 -19.804874 1.4875096 -9.17729 13.318091 -5.511062 12.451647 -5.3933973 29.118904 -12.27156 -7.68895 -5.4330583 -0.4981109 6.235583 21.47627 39.919106 -11.148577 -15.071545 21.497755 -0.043820433 -10.259543 -1.8000389 -1.753487 -1.7882084 30.863813 -1.9685857 -6.3116217 -3.6377687 27.978746 14.465511 24.886189 -6.383811 36.56561 -5.6784334 9.684869 -35.112495 5.5380306 -5.9972196 20.08761 15.821078	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:0) is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid.
9046	7.189234 6.9099813 -1.0455698 -2.2385085 -3.5957801 -4.336934 -9.574134 -1.3982697 -0.70034647 7.4544926 8.344556 -5.411916 -0.21795507 11.104513 1.8837752 1.8438172 10.37413 -0.18946181 -8.5517235 7.263761 -5.359716 -3.1346054 -9.337027 -3.601118 -6.809896 2.825938 -0.9990958 16.153534 -1.467377 -4.8912973 2.3425932 2.720008 -0.43769193 5.7870817 9.825084 -2.7780464 -1.1775581 6.2567887 -3.3694334 -1.7731327 -8.053645 2.0723295 11.781234 -1.5290489 1.403444 -4.5733795 4.677795 -4.294198 -4.725045 3.0631824 6.8637877 -3.9177465 3.3930385 -1.1973773 0.055847313 7.1015534 -1.2287958 5.8882737 -3.3177643 0.44289994 3.2631102 -5.6230173 -5.618829 11.000495 -0.706521 -1.2875475 0.39795884 1.6545961 2.479843 -2.1934476 -3.998211 3.7475786 -1.4267997 -0.287107 3.5152483 -4.777532 -3.0869646 12.0210285 5.93415 6.9741488 -1.9769092 -2.6978343 -0.46701106 9.29238 1.6593008 -9.140928 4.0408525 -4.8807054 15.693609 -6.452462 4.332489 -6.1080832 -5.483199 2.351868 -2.8410647 5.445142 -3.223524 -1.1443704 -5.4957066 0.69005173 1.440087 -9.562976 -9.2919655 0.8387096 6.6825085 4.582795 -6.926536 -9.550609 -6.359383 9.466757 -6.4133654 0.8309029 5.4825788 -1.63725 10.268806 -6.109795 -0.5989291 -0.09384524 5.510423 7.7774954 1.5696025 2.4807506 -4.5561495 -2.2553222 10.409986 -11.761686 9.624664 5.0295753 -2.5912218 7.4401765 2.5160644 1.080312 -10.893852 2.1644073 9.29464 4.41677 5.4656606 1.7106243 5.3193088 6.1097813 -5.173519 0.8514148 3.6170638 4.141032 1.2036741 -4.674421 -6.895703 5.954912 -3.9509223 2.4817824 -1.6858321 -2.6871786 -5.4868603 1.3931085 3.3510468 -0.20068097 3.6901631 3.5490828 4.4474993 -3.5952358 -5.0162463 0.5040066 -8.0131235 -3.5268497 -8.75273 -3.9295428 9.676361 2.7095158 -2.4351592 -3.3258445 -3.9035428 0.74103135 3.1009085 -2.519577 -1.466229 -2.9595523 -0.7732457 4.768041 -5.280818 3.3461897 -0.5579893 5.7816844 -7.7150307 -0.6603128 6.4599557 -0.27550936 -2.2245762 -0.5883635 -0.42891622 2.8421745 9.257554 3.868464 4.6460543 -5.2374554 -0.66203636 1.2136233 6.224422 -0.5165443 3.175311 3.112986 6.701783 -1.1650721 5.273344 4.901045 7.294262 5.8298125 0.9869662 -0.12726058 0.9919034 6.5396276 -0.93345267 -0.080127135 -3.6833048 -4.5417747 5.796711 3.4441066 0.5163379 -4.348029 -0.9120101 2.0247731 7.3932996 -8.203143 -4.5635653 -3.1576414 -0.45614392 -5.9529514 -1.0387229 -1.9777896 -0.18004867 4.6794605 -1.9032602 0.8587455 6.3836155 -1.0780838 0.30376926 4.118446 1.0465508 2.4900448 -1.4898969 -6.7803597 -4.164126 -6.073184 -4.5156054 2.3969543 -7.8934374 -2.2674565 2.2716606 4.081482 -3.9951038 -3.544364 2.006525 3.4688458 2.9203906 3.1878633 -1.4916325 6.5342755 5.5362005 -6.164303 1.0610157 -1.6360574 -7.0942698 2.6404622 -5.165343 -0.7361946 -8.54657 -6.7456846 -0.8370551 -3.3159518 5.296062 1.4924113 -1.0248184 -2.7680538 -4.55104 11.126734 12.041483 -4.908555 -2.1685584 0.3720678 -3.5693028 -7.8695154 -11.059316 -10.417892 -4.528359 3.0478318 1.112941 -8.112794 -8.438741 -4.147686 9.615393 4.5158515 1.0917476 0.08431004 13.734179 0.18542098 -0.43877336 -10.044509 1.3318979 -3.19069 1.5218929 7.1538615	Quinestrol is a 17-hydroxy steroid and a terminal acetylenic compound. It has a role as a xenoestrogen. It derives from a 17beta-estradiol.
49831445	0.7133142 5.978836 -2.9615822 -2.4050205 -2.6226442 -4.601619 -4.34063 0.8131105 -0.32897115 0.5352505 7.1519914 -5.72914 1.0164882 12.780838 4.1476407 -1.6002632 8.224464 0.437041 -11.345586 4.13874 -1.1241412 -5.8732195 -0.057625353 -2.5370781 -0.8609327 -2.0300798 -1.1398019 9.613932 -1.6776574 -3.7147887 0.20574881 -1.9809116 3.815114 5.2030215 2.1758258 5.272839 1.0832558 3.608055 -0.112761445 -2.435071 -0.8140228 2.428087 2.1656172 -9.649203 0.75762177 -3.6812289 6.725184 -4.8568916 2.0547163 3.1823602 5.9579935 -2.073281 3.1078758 4.841194 -2.0425532 4.1199813 -4.4148684 -3.43951 -3.8581157 -1.1268157 0.980921 -1.9355586 -3.2005289 5.5801053 -1.2653701 -1.3486413 0.7406077 4.9177203 -1.8484781 3.1303973 0.55721486 -0.2733047 -2.7698994 -0.5441431 0.38882333 -2.9204745 -3.8698056 9.983131 7.4874854 8.535368 0.7478475 -3.9315991 0.7433814 2.4319289 -1.0416716 -3.4145968 0.046767086 -5.493345 9.003918 -3.168817 -1.7940791 -4.2423124 -0.49579185 -0.15956925 -0.34508276 5.0002356 1.0481446 3.0171278 -4.4677463 0.21823737 -0.45137307 -9.985828 -7.073695 -2.4582398 4.0559883 2.8996987 0.59306884 -5.8760967 2.0031533 -0.5827047 -3.112634 -1.465743 -2.9322152 -2.6757934 6.704035 -3.277031 1.9157492 -2.530832 1.4833364 5.4535074 2.4309418 0.9325419 -4.6250434 -1.9735943 8.462798 -8.666889 5.7729197 1.1824825 -2.5787764 3.8252544 3.0938296 0.8966393 -9.387488 0.847669 10.400345 4.890839 -1.0497367 -1.4734333 3.1618505 8.972853 -3.494192 -1.5159479 -4.5616636 3.8558853 7.4590616 -6.254075 -3.710946 1.0479314 -5.4655337 -0.12764485 6.147106 -3.6043816 -15.455249 3.8128374 -2.521254 0.93792075 4.1945353 0.5081176 0.1264031 -8.344885 -2.7080443 1.2441088 -2.785699 -3.9276826 5.1849303 -1.8279452 10.2762575 7.04761 -3.599859 -5.120083 -0.9485967 2.2149768 5.580614 -2.0714946 0.5047359 -3.1920857 3.7632217 1.3008589 -4.3368077 2.4551575 3.8092933 -0.5315668 -8.0085125 -2.87553 2.8905013 -1.4956268 -9.023798 5.1705847 0.14363712 0.9648948 4.730924 0.34958333 0.25901222 -2.6398358 -3.7415252 -2.3741467 4.2777796 -3.7679214 -0.24722068 -0.24916285 1.1685437 -6.7537866 2.2616584 4.4724016 0.27261946 0.5977814 0.94910794 -2.70318 6.132972 3.364211 -1.5332189 7.0339622 0.2551654 -2.1818156 4.0478964 -0.7090945 -0.33135962 4.1347585 0.4924505 -1.127965 2.6189625 -8.299113 -4.263407 -0.98044413 -5.9141593 -3.0391126 7.412188 -3.301962 3.0579083 -4.2310243 5.1990047 8.798236 3.0459564 -2.3834403 -1.3929026 0.030070363 -3.4649363 -0.48576453 0.17303787 -4.229221 -0.18169323 -4.944394 -6.080074 -0.1399736 -0.79027086 -3.0328867 2.7623649 0.5753459 -3.397512 -0.2998209 0.3375454 5.3537583 3.8381953 -1.1581774 -3.1692693 -0.31714606 4.11041 -3.9957712 1.9423007 -5.078711 -2.7382627 -4.8663974 -5.037556 4.0057 -6.027778 -0.07257994 -0.21942757 0.12199356 0.23638931 3.294803 4.6309075 -2.892546 1.9297506 9.9261675 7.511871 -3.3047132 4.474584 7.4961543 0.4156647 -2.7847087 -12.18544 -7.131388 -8.241509 7.744678 4.6409707 -4.95962 2.0260153 0.7925409 7.0879855 0.0068929493 1.7842898 0.6764315 9.553534 -1.9734946 0.21427932 -6.7571797 2.282027 -0.605371 1.330935 5.728096	(2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone is a dihydroxyflavanon that is (2S)-flavanone substituted by hydroxy groups at positions 2 and 7, a methoxy group at position 5 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a dihydroxyflavanone, a monomethoxyflavanone and a member of 2-hydroxyflavanones. It derives from a (2S)-flavanone.
135463437	-0.32746494 10.266452 -5.4512577 3.8784866 -1.467564 -9.103289 -5.2420835 1.9375995 5.731434 2.785362 3.2194815 -5.665903 -2.9855537 10.828677 1.2979441 -2.8024065 2.8306623 1.111282 -14.996256 4.9168253 -4.7497396 -6.7040763 -11.387577 -1.5748655 -7.7043204 2.8750958 -2.354044 2.7359679 2.2089708 -4.4860873 2.3286557 -3.7732804 5.8586392 10.934535 11.743387 0.7883949 -0.75528467 3.5168445 -1.183179 -7.17233 -2.30262 1.5825323 -1.163507 -2.4410696 -5.0012746 -1.6784202 2.850252 2.391391 -1.8671056 3.6786532 5.8574066 -6.0752525 4.407327 5.033342 3.8273244 -0.30061418 -2.6868286 0.3672213 -5.936641 -1.1689503 3.1660967 -1.7197635 0.41590697 9.472244 -4.9160194 -2.9123375 4.004353 9.071793 -1.4925274 -4.0437765 0.7735821 0.91445076 -5.94386 -2.8999898 2.325135 0.30179378 -6.256114 7.4839664 5.771755 5.0085382 -1.7781883 -7.2435737 3.0486975 7.9603205 -3.9371583 -2.2954488 6.597774 0.285659 4.3868003 -4.940094 -0.58812916 -1.9655238 0.8267399 -1.3635731 -7.715618 2.7971282 3.3922942 -3.6129663 -0.9537556 -1.2191888 3.5595882 -2.0176287 -11.599476 -0.5907645 12.324511 1.6166885 6.4440985 1.7691433 -1.2409966 3.385443 -3.310598 -0.4035602 0.47858384 -3.7802544 14.501118 -3.9491713 -0.49554652 -2.0060625 9.046921 8.332199 4.7426653 0.5721077 -12.986171 -2.6357927 8.013704 -8.696495 11.361907 2.0660179 -3.4759083 8.770481 -0.007164851 0.6051777 -9.734134 4.7039123 18.077093 1.4113302 8.101484 -0.026083611 9.193506 10.5630045 4.3536735 -5.8618245 4.3501496 7.5290823 6.4430947 3.3765826 -4.4752307 10.790258 -9.655518 -2.8213995 4.119122 2.76061 -14.563283 -0.59675366 -0.050642982 -0.13647643 12.3253 3.6797583 2.4075205 -7.313702 -4.2121205 -0.7640937 -9.987269 -0.8081984 4.5488014 -6.1423087 14.740131 6.0168514 -6.56197 -4.680932 -1.1539149 0.27901575 6.28635 -7.2000456 0.19983092 -0.50235057 5.892363 3.392872 3.0272777 7.1335473 -6.574899 -1.4919564 -4.55849 -3.181403 5.5346327 -4.592232 -0.05145129 -0.7457712 6.6977015 -4.778683 9.528449 2.193728 -3.6229568 0.68841505 -4.0131993 4.479998 3.5761194 -2.7139237 1.2988474 -0.42328602 2.6490602 -3.4841924 4.3657146 9.802638 6.3672905 1.5056518 3.4183006 -5.9125204 4.264757 2.4693923 3.7737741 3.7209244 0.34536612 -1.1048925 4.7046456 4.1748714 4.3922205 4.685237 -1.6914518 -2.100466 1.5685118 -15.188803 -2.4297366 0.17946348 -5.606055 -7.242989 -2.4346375 -7.764494 1.485705 -2.2323115 -1.8393393 1.7576861 1.8050976 4.8104544 0.27167338 -1.0414039 3.9564636 1.8878522 -0.585437 -2.5681098 4.051071 -10.183703 -8.004896 0.82790303 0.861241 -3.986475 4.1634097 -2.6238694 -1.8050399 -2.3466463 10.664139 1.4661553 1.330206 9.529825 1.7540007 6.2537947 3.2370076 -9.32785 -3.316463 -2.1801891 -4.7645006 -3.8797328 -6.013614 2.5997188 -4.9300275 -2.9447627 2.609457 1.2026802 6.0812325 1.5171762 1.1364876 0.78818184 0.15493974 2.541068 9.142133 1.26983 6.422578 2.5899913 -1.8240378 -0.9117495 -3.197878 -5.311309 -1.7795359 4.7786026 5.5571804 -8.119307 -9.92203 -1.6510856 6.3494325 -0.40359098 0.89286697 -5.8273377 12.576618 -3.474239 0.7696407 -7.9426756 1.4637189 -3.397569 2.9700267 1.6967824	Precursor Z hydrate is a linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system. Molybdenum cofactor biosynthesis intermediate. Dehydrated derivative known as precursor Z. It has a role as an Escherichia coli metabolite. It is an organic heterotetracyclic compound, an oxacycle, an organonitrogen heterocyclic compound and a ketone hydrate.
444570	0.64411336 0.4319484 -2.0571702 0.14632167 -2.0352528 0.21871084 -1.1761644 0.37423116 0.92298573 1.2659107 3.228453 -3.3112578 -1.0378085 4.844698 -0.056233887 -1.0479326 4.383158 0.04772339 -1.8523855 1.6734436 -0.97202885 -1.8068216 -2.6895847 0.8672891 -1.4592072 -0.5616406 -0.9603076 4.117935 -0.55158514 -3.0312414 0.6684274 -0.6367599 -0.4353576 2.2935386 2.773802 0.558286 0.22726993 0.105275065 -1.5327952 -0.53366256 -0.8364478 1.7844009 3.311519 -1.8683966 -1.4149789 0.015125595 1.1470184 -0.93190193 0.6808994 -0.24421321 1.5790194 -2.2725296 0.8300259 0.7168131 -1.6374904 2.1516724 -0.19473109 0.48502818 -1.5120536 -0.6250859 1.7650458 -0.9655973 -0.997218 3.2288792 -1.1958009 -0.81943876 1.0400958 2.3655891 -0.84432423 0.26957935 -1.5199149 -1.0297275 -1.3194041 -1.1295589 2.0876148 -2.083374 0.45641065 3.1759408 2.748247 2.4414318 -0.14420636 -0.86626893 -0.8510439 3.8458462 0.3930036 -1.3253231 0.6786368 -1.9855621 4.7347 -3.0295718 0.33923036 -0.3384184 -0.68354833 0.06075394 -1.2275604 3.178208 -0.6626619 0.9814807 -1.2414875 -0.31952575 -0.21585464 -3.9856067 -1.6384389 1.0728322 0.8193898 1.649291 -0.52988374 -2.8567533 -2.3872573 3.207584 -1.661172 0.64572203 -0.6505068 -1.9658431 2.6582694 -1.1272087 -0.139507 -0.588891 1.5139595 2.772154 -0.051756516 0.76762754 -0.5955802 0.58209264 2.6610017 -2.9296575 3.6363845 0.86506826 0.25520718 3.4887426 0.6909478 -0.06547105 -3.323952 0.7811671 2.7356572 1.4490188 2.2220004 2.388708 2.42517 3.1863327 -1.138305 -0.1381851 -0.2683256 0.8838223 0.29566398 -0.866606 -3.2990742 2.8625991 -0.5408175 -1.0272008 -0.89877474 -1.9198108 -3.4033196 0.19070439 0.4836001 -1.9035966 0.43103963 1.3000989 1.9458812 -1.5252249 -0.8857254 0.6982101 -4.228113 -0.82360923 -2.5574129 -0.8789119 3.5300055 1.5740726 -2.5235229 -1.9238174 0.99855226 1.7937424 1.1819706 0.9576612 -1.0226091 -1.4844809 -1.0528783 2.5860708 -0.7734876 1.6241899 -0.30245876 1.0728565 -1.9081513 -0.817091 1.6925206 -0.9994847 -2.4628546 2.9142292 -0.5704477 0.8014528 3.1013486 0.6571776 1.2738775 -1.8802019 1.304188 -0.065026954 1.7515225 -0.97499084 0.24551404 1.3890154 1.6634619 -0.18903682 1.0019232 1.9830065 0.6200491 2.2702236 2.4403582 -1.3248898 0.7972007 0.99467605 0.4727495 0.13064992 -0.326859 -0.05251518 1.2248546 0.10963029 0.74752635 -0.99099946 -1.8271136 1.2971674 2.4150295 -3.0099852 -1.8907784 -1.2621313 -0.9214915 -1.5480695 0.84595996 -0.95334435 -0.35289192 0.08498278 0.21553019 0.65257686 1.1500126 -1.3462101 0.6545881 0.7607456 0.62824714 -0.46100718 -0.51058686 -2.7102277 -1.3796703 -1.5134137 -2.564195 1.0541438 -2.4280117 -1.1874249 1.6056616 2.4638443 -1.7331059 -1.564373 1.4462621 1.7360648 0.80415505 -0.79020154 -1.1974968 1.5546057 1.8205307 -0.70049447 0.9831054 -1.6216329 -1.5210266 0.16949208 -3.3925838 0.13107738 -2.4578066 -1.6849673 0.2351704 0.501292 1.7966887 0.15828004 1.4805723 -1.8631859 -0.26211762 4.2331367 2.171411 -1.4218507 -0.14648895 1.2227103 -2.4931815 -2.7411678 -4.796697 -0.6169994 -1.4646511 1.3457817 0.4823544 -1.27467 -2.8248112 0.9246095 2.2174842 1.7011224 1.7113607 -0.54929173 4.4716353 -0.3233938 -0.79362226 -4.1219325 0.2146684 -0.11953753 -0.08576762 1.7366837	1,5,5-trimethylpyrrolidin-2-one is a member of the class of pyrrolidine-2-ones that is pyrrolidine-2-one in which the hydrogen attached to the nitrogen and both of the hydrogens at position 5 are replaced by methyl groups. It is a N-alkylpyrrolidine and a member of pyrrolidin-2-ones.
46891690	4.9317236 8.796325 3.9308717 -7.730478 3.9006157 -7.5653305 -3.1095595 8.786903 -3.5237339 5.0049896 9.027295 -8.510727 0.5833343 -3.8131793 -1.9805523 -5.6897764 -2.3719351 6.6159334 -11.968588 0.30570233 -9.053945 -5.653348 -2.5760758 -14.105803 -5.3524256 8.183583 0.17379907 9.769407 -8.01258 -7.0238595 0.5741234 -6.7558537 -2.8413692 7.0349045 9.469819 6.351029 -4.4842916 17.21987 -2.9467554 6.1998577 -4.7340603 -9.390638 -2.250482 -5.221921 -11.955517 0.4782048 -0.6339927 4.041124 -1.5581832 7.12662 11.821564 3.0788 8.049301 6.241136 7.612427 -9.470898 2.3692982 -2.0879846 -2.4320989 -4.491059 -0.84751076 -12.700204 3.3754916 14.291588 6.493896 0.8037543 0.9327203 -3.9086528 6.407992 -0.6967108 -0.45239928 0.15948567 -7.0851693 7.07649 -3.243483 1.706071 -4.6865273 7.414411 1.6488513 3.7777946 -8.065663 -3.6131883 0.4635259 5.989262 1.476192 -1.2664902 7.891591 7.1961217 15.461133 -5.482858 2.0325377 7.2927284 6.0000086 -2.0444868 -2.2523289 -0.42463022 5.100469 -1.7921312 7.827231 7.692863 7.974075 7.046235 -6.392396 -2.1208515 -10.723273 3.426119 2.998636 -0.89229393 4.453734 11.913259 -6.5916395 3.2060795 -10.027409 0.028740734 5.3223715 1.0394928 -3.012247 1.9043214 7.8947406 8.933838 15.041237 3.6561882 -12.736768 -1.2718198 5.1525836 -18.555967 11.252039 13.510169 2.4322624 9.273742 13.356723 -6.6363487 -5.820004 6.8196154 9.876868 -1.6450033 6.462623 3.9678419 17.42227 0.82294285 -7.35279 0.168338 -0.80441487 6.7406774 15.342813 -17.806604 -2.9816494 16.113394 -10.9047165 2.9570043 6.0934763 2.6461072 -9.877599 1.0660955 -5.507156 5.9596615 9.709824 15.067167 18.249365 -1.3827562 -12.8241825 2.3686512 -9.243249 -8.647237 10.459449 -1.2638557 9.6040535 9.900862 -9.521984 9.7226715 7.786438 12.349435 -0.55013883 -1.4557459 -3.4322531 -2.597917 18.454905 7.0014887 -10.732179 -15.822859 1.1273363 2.5929744 -6.2373967 0.6911438 7.6882076 4.786357 -0.8412929 1.4390444 6.6547046 9.580221 3.4270897 17.406424 -3.4496772 -0.0998616 -3.0714808 1.2293714 1.3142655 7.6113615 3.6791356 2.2071118 -11.735858 -2.2639897 5.281047 7.084789 3.218833 -6.849644 0.3395111 1.0860826 0.7359565 4.444439 -5.146379 -2.8257859 4.4510293 -10.012607 -2.6709573 -0.002843067 -7.8495307 -0.60801727 13.559957 -3.4476836 -4.2450514 6.082456 -5.944051 6.110374 -21.02935 -0.27997732 -6.270088 0.66102386 -7.2642584 7.765051 -0.13870047 4.8647676 -6.337371 -6.269613 2.1783147 -0.018629843 15.681693 -0.32570687 -5.357603 1.2743073 1.8280549 -1.9616421 4.635225 -5.658182 7.3659654 2.6117902 1.2734674 -2.0123706 -3.3806784 8.849247 6.756496 -0.37644002 0.45556086 1.2412131 1.5034692 -2.622322 5.6928663 -12.69534 -6.4464064 -3.8981543 3.6041129 -6.0517883 1.0323474 -6.830443 9.692847 -1.6285671 -0.04274094 -6.6580667 9.164373 -4.8067446 -5.45667 -1.7228681 3.5296829 -0.40652364 5.9410987 13.95949 -4.1782513 -9.928325 7.6354327 -2.319455 -2.219169 -3.9844475 -6.781724 -3.3746092 12.413871 1.9298737 2.3472476 -2.3331103 7.5955873 4.61928 10.933275 2.6800988 8.465088 -2.7443485 6.127025 -9.512003 2.205408 0.12973386 5.8390756 7.5625935	1-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-stearoyl-sn-glycero-3-phosphoethanolamine. It is a lysophosphatidylethanolamine zwitterion 18:0 and a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-stearoyl-sn-glycero-3-phosphoethanolamine.
126456546	3.3400865 13.228683 -7.17937 -6.4212127 -11.552611 -1.92844 -7.7940907 8.340404 -1.8866915 1.4091351 8.023305 -11.41884 12.547063 29.762262 1.3105332 -9.655247 15.401418 1.4519157 -19.774908 5.4057403 -6.972762 -7.5396085 -3.8647702 -15.158208 -8.428989 -2.2812142 5.025752 16.23366 -8.729427 -7.4285836 -7.187015 -4.3192005 6.800231 12.286631 11.291476 14.863882 4.1504893 9.850833 -1.1660856 4.8197503 3.3370504 -8.625636 0.6817244 -15.360613 -5.900152 0.7884947 5.5986156 -3.6697774 1.1686839 0.7424675 12.602927 -4.428233 8.37914 16.782043 2.1416512 -0.75065064 -1.9047565 -10.701365 -5.1775937 1.7127683 -0.6943983 -0.0024689129 -6.548659 12.068488 -2.3965943 4.30548 -0.39517254 10.4155035 6.631322 -8.373678 12.55121 6.495576 -14.900524 -10.76551 -6.2105403 -2.9952135 -14.373039 14.253422 19.931719 18.871346 2.003555 -12.808134 7.726515 10.666769 -1.3933346 0.28147703 -0.88066167 1.3597312 7.2188005 -9.158255 -12.026451 6.301452 7.971863 -0.3454433 -7.5830975 8.239113 3.6494064 0.19340684 -5.912151 2.3389757 6.408639 -17.118927 -17.047153 -8.835694 -2.309151 1.9448954 7.6066866 -6.644815 4.825849 -0.021918654 -3.8543677 -2.4606202 -17.066175 -9.5027075 1.7271924 -4.540871 4.198161 -4.6830873 5.616171 15.254948 13.281048 -4.4680815 -11.391042 -9.013302 10.357637 -17.999315 15.549012 -0.954958 0.44468385 7.4803014 13.064464 -11.372263 -19.061562 -1.2345792 20.982336 1.8111603 2.699669 -2.948992 21.583803 17.782244 -5.04077 -6.8642516 -3.1881905 14.138027 13.009861 -11.7289 -3.2738419 8.64973 -12.11315 1.8910301 2.6373234 -0.07898235 -39.66448 1.7236142 0.20614184 -8.423571 9.807193 10.469798 8.251496 -14.649591 -8.219395 12.849761 -6.0790973 -9.753705 10.090247 -5.9037647 4.822846 12.977517 0.22698316 0.9860871 -7.011419 3.4218104 6.443503 -5.775417 3.0242946 -3.1175692 12.104999 2.48005 6.851394 6.298229 10.858582 -5.2918 -5.96574 -7.890526 10.411372 -15.05917 -21.567291 9.024708 6.600819 1.0793471 21.280462 14.647263 -1.1066483 -5.755101 -8.287349 4.382715 6.931874 -7.9188447 3.1237526 -2.4668765 -4.8691936 -9.341581 7.459558 5.6167088 -6.6168346 1.8630705 2.3506916 -11.212933 13.976765 2.2511482 0.93421656 18.47442 10.987704 -0.58691984 14.472514 -6.080202 4.6278067 0.6866143 4.5307446 0.85754716 -0.091347344 -6.9230847 -13.107669 4.5752835 -22.881895 -2.3865907 11.710131 -13.304321 1.0601157 -11.880584 1.6685022 9.969167 6.2073736 -13.84545 5.6063485 -3.2400024 8.674857 -4.555613 5.5305395 -0.4000226 7.7518187 -9.256685 -5.5947776 -8.479808 -0.18927586 -2.9212384 5.74182 6.507821 -1.1063117 5.6699505 10.563391 7.2620425 1.5028484 2.729887 -1.6044457 -1.685361 16.308582 -10.203834 -0.95127964 -15.02271 4.1149464 -11.835146 -11.525271 -0.09198856 -18.504448 11.173785 6.276489 -0.7475914 3.451324 3.1665745 -3.7296908 2.7609565 12.33309 14.865693 -0.59898734 -5.9644575 9.399523 16.36734 1.0760375 -11.000057 -21.813673 -4.528898 -14.312645 4.5551434 7.503977 -5.6308174 -0.8990811 0.013691813 12.216253 -4.665682 5.1688333 5.0381436 13.481524 -3.8346019 1.4643731 -3.0604043 3.4898398 4.871104 1.7580062 5.1297994	Mycobilin b(2-) is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of mycobilin b; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a mycobilin b.
11159021	-3.0636451 6.8799624 -4.1559033 -3.460825 4.837963 -3.9604924 -11.957465 1.1894569 -3.7847393 0.38455957 8.625659 -5.0952396 -1.3487461 6.3877525 0.24099417 1.1814766 5.027553 -1.7675879 -14.24303 6.9850483 -11.417918 -2.8678882 2.9781919 -7.8390594 -2.4277291 0.11689681 0.957381 6.2242074 1.9069345 -3.4081926 -3.242264 -1.2483239 7.7637277 8.272063 -2.0819764 7.1072316 9.142714 2.6124928 0.20207183 -0.7168994 -6.2217917 -2.7596965 -0.10992715 -5.686028 -5.8079348 -4.297655 8.761398 -7.7422476 -0.15521908 2.8024004 6.1402297 4.7045355 8.975608 1.8555133 0.9373187 4.4132414 -2.3096206 -5.8855505 -7.285922 -2.745658 2.7620099 1.4732233 2.9552057 2.7133782 -1.3184322 2.482715 2.9613545 3.866546 -0.17810923 4.609794 -0.9763248 6.907294 -1.1455911 -0.9534933 -4.0550637 -1.5019617 -0.53858614 3.8274932 11.615498 5.2275553 5.520071 -4.2963443 -0.14848956 -0.94671726 1.4937663 -3.3478324 0.7747797 1.5209305 10.487551 0.3705898 -5.233372 -8.788477 1.730728 3.1787503 0.084301054 3.038764 0.57513046 1.317509 -7.581394 2.994377 3.7400148 -1.7795427 -3.8743114 -2.947949 0.3452503 2.380809 0.3408944 1.3365026 1.2332076 3.9253974 -4.9796023 -5.3603015 -2.615629 -4.2835717 1.3339351 -5.0901737 0.24247561 3.8547907 -1.794734 4.028179 5.6876907 -8.288619 -7.4882145 -3.068094 4.0201755 -5.089546 8.657371 5.168366 1.2039158 3.9910939 6.200898 -3.9221532 -11.968516 9.07896 8.37085 5.974288 -1.4418614 -6.02041 4.1465836 4.157147 0.51045877 0.53347385 2.2301552 5.5399666 8.590578 -14.464045 -4.3833055 6.259086 -9.9035425 1.3511155 6.701564 -5.796302 -7.1164184 3.7675397 -1.2869313 -2.374487 8.352202 1.8849027 -1.7587849 -6.803627 0.4102546 -1.8983465 -6.224701 -2.2562788 1.2683018 -6.502762 14.343124 2.5039108 -4.9139514 -3.7487621 -4.700519 -1.6255758 11.66814 -3.0355303 7.636963 -7.7230043 6.3035026 -2.9566545 -4.977252 0.64605963 9.67965 1.4868882 -3.0047019 -3.4270616 9.334725 1.4166707 -9.29403 4.147642 0.6409199 1.5859264 14.119433 2.5392292 -1.1375394 -5.999938 -5.3535905 -3.7973607 2.1429682 -4.306199 -2.860964 0.45702952 4.1584115 -7.928329 3.5778325 2.5941699 -1.7635459 2.8124018 -3.562187 -2.3740015 7.341199 2.3819504 -5.3993144 8.673812 5.1446204 4.1915216 7.5142136 3.3722873 -5.2751536 2.788162 -6.9543276 -0.9037065 6.9325504 -10.098736 -8.192684 -4.691882 -5.406881 -0.9032089 5.6531363 -6.875851 3.8077116 -3.9069176 4.5294333 12.919412 2.5556111 -2.5209985 -1.0304313 4.1578603 -0.6266563 3.092338 0.85062623 3.8245702 1.4673556 -5.3837204 -2.2226026 6.296134 -1.0435493 -1.513926 8.440244 3.1528456 -7.754057 0.6555313 3.0946138 8.621287 8.229015 -3.0288985 -10.628197 -1.4099132 6.3033323 -5.572589 2.6171982 -6.467195 -1.1044779 -0.3325253 -4.350558 3.7718577 -7.483627 -3.8060346 -1.3770409 1.4352156 2.2896502 3.7766018 4.0193043 -2.954545 5.258217 8.595468 15.273084 -9.449106 2.4117968 5.004025 -3.305761 -1.155319 -11.343682 -4.5888968 -7.36398 7.1678743 4.2682414 0.23857638 2.4042742 -5.1809616 1.0901079 -2.256187 5.0690994 4.9546494 4.412884 -5.957243 6.070575 -4.8457055 2.5869102 9.051964 0.7085546 3.3690436	Fluopicolide is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2,6-dichlorobenzoic acid with the amino group of [3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylamine. A fungicide used for the control of a range of diseases including downy mildew and blight. It has a role as an antifungal agrochemical. It is a member of benzamides, an organofluorine compound, a monochloropyridine, a dichlorobenzene and a benzamide fungicide.
59053142	0.867044 2.2358253 -2.1116304 -9.5950165 -9.074028 -1.8676916 -4.149437 4.691406 -5.239608 10.895928 8.109172 -4.931136 8.135263 6.413142 4.3355575 -6.3092184 8.2755785 -0.8845141 -14.596741 -5.162729 -0.9911163 -5.3329806 -4.014068 -12.266995 -7.8019285 -2.9993203 4.7777634 20.47004 -5.58767 -6.4064627 -1.5148065 -0.44006243 1.2058864 4.8731155 13.3709955 6.358564 1.4314641 4.950396 -0.21577792 0.21816641 7.0781264 -4.7039247 -0.02796562 -7.9942408 -8.226099 1.8416553 0.6743176 0.59224993 -0.6576857 6.5372186 8.825479 -3.3480468 9.54111 8.626465 5.4895473 -0.8061168 -3.3415124 -2.1071 -0.20727515 -8.705968 5.0664563 -7.1917753 1.2874407 14.982489 -3.5519397 4.38192 4.9133024 -3.787617 9.439526 -2.262562 5.75066 5.6090198 -13.179823 3.6925766 -3.3489246 2.2673995 -9.058324 5.5716352 6.025133 -3.3664324 -8.0652685 2.850216 -0.9410386 8.11863 3.4071472 -2.1704502 0.6038275 -4.032614 9.479662 -2.8095765 -2.0111792 2.3912017 10.501645 1.6149937 -0.2932688 0.3543294 4.8540187 0.7554902 3.8706627 -0.34055662 5.688382 -0.95190156 -6.0445395 -3.5937865 -6.1744275 5.9488277 -2.851415 0.36972523 5.9568458 6.362006 -5.415415 0.32340935 -14.800324 -4.9855433 -6.0581493 -4.324932 -6.141083 5.482668 6.690702 13.810827 8.593495 2.1178293 11.748758 4.2085214 1.5060486 -17.606188 9.481395 10.56967 -4.21951 8.945581 7.9416656 -5.4838543 -11.686388 5.738643 7.974644 -3.5728095 -2.464449 4.9967666 20.160948 7.8026495 -9.236689 -0.5750746 -0.6057955 9.140267 7.3299794 -26.233059 -4.3487263 4.0696898 -15.88631 1.5693251 -8.238021 -3.6261933 -17.278833 11.165826 5.8319697 -3.3134556 1.9310944 14.059267 16.799244 -6.2468615 -13.123463 6.6099267 -1.3080127 -11.296688 0.84223956 1.0902475 1.529193 12.783216 -7.5404577 2.5568871 3.4373767 14.154408 -3.136745 4.1155896 -5.775905 -4.8826404 14.195006 10.061274 -6.8077116 -6.8310595 2.4980996 0.0072444677 -7.9559774 -0.423753 9.550549 3.0755692 -9.187111 0.54735523 1.4420894 3.359204 2.680827 14.375914 3.9092438 -5.5751905 5.385764 3.5687618 9.064223 -0.5083216 5.1538267 6.8460636 0.49257287 1.8347415 4.842995 4.351839 -2.8229103 -3.5965137 2.4565747 -7.900658 4.3396297 -1.2909169 -5.5876584 4.967149 1.0040427 -10.492048 5.1632466 -1.1641687 3.6770744 -1.5034119 8.697053 -0.3941993 0.48651397 10.242724 -6.616397 5.022637 -16.023808 7.249839 -5.599266 3.2113643 -0.8880582 5.4159274 2.2067378 3.6360226 -1.2590475 -8.088729 5.476049 -0.16464126 3.7899952 -6.4145327 -6.2438374 -10.614216 -2.5059967 4.810301 3.2671866 -5.824792 -2.5725834 6.5221386 -1.3502415 -1.1888869 -6.964011 8.366138 3.0229573 1.9926609 2.8074455 3.2559083 1.9479868 -4.82321 6.8258266 -5.5013075 -3.3932261 -1.937056 -1.8578589 -7.6010036 -7.5455365 -3.26778 -1.3033085 8.683003 7.0137377 3.9329357 5.808592 -1.8138676 -6.0928035 -5.790377 2.329251 5.846775 0.36476892 4.549908 -0.6891538 6.711809 5.711273 -2.9822655 -16.880468 11.42162 -9.457312 -0.15149991 6.7425265 -0.21321326 -4.4514894 -2.2668297 11.795916 10.7201185 9.353298 5.2807465 7.684633 0.7570954 -2.0933113 -7.627834 2.5802097 6.7855525 1.1197318 1.9806212	C30 botryococcene is a triterpene that is docosa-2,6,11,16,20-pentaene bearing six methyl substituents at positions 2, 6, 10, 13, 17 and 21 as well as a vinyl substituent at position 10 (with all-E-configuration). It has a role as a metabolite.
86289421	-2.5018349 4.1560583 -2.9524302 -6.0686665 -2.6415946 -8.001152 -3.680969 3.9322333 -0.41044515 1.0878758 8.192629 -10.528323 1.029417 9.552924 5.4385242 -1.5282907 5.075578 1.8329319 -13.362928 2.4353936 -3.6667616 -10.061135 0.6005996 -7.664046 0.76569754 0.35058287 0.99086714 10.271724 -3.9394958 -5.358345 -1.6829398 -2.2150722 3.0222511 5.2898097 2.0175385 6.918103 -1.8640327 3.8397787 0.44734144 -0.03509129 -0.7475543 -2.1923003 -1.0886862 -9.3664055 0.02204211 -0.64659774 7.2732573 -2.4921696 1.6089041 8.620774 7.463582 0.41250002 3.6612234 7.084442 -0.3546535 2.3172574 -5.983257 -4.3977 -1.3424462 -2.1524742 -4.284036 -3.8653278 -1.5890774 2.1717682 -2.6408975 -0.43476844 4.272417 3.720482 -3.1413815 7.3210025 6.5707965 1.0418532 -2.5024695 0.019895047 -4.3106866 -5.9307966 -7.602678 10.941858 11.331658 10.442732 -2.116195 -5.4207215 -0.39606348 1.561659 2.3141966 -2.0907195 0.5435388 -2.4750338 11.773702 -3.83452 -1.5351222 -3.8858526 -0.8150877 0.1367208 0.60605437 4.0597887 3.0770617 0.4855689 -5.032935 1.965714 1.7716365 -8.126145 -10.723981 -4.479185 4.7414494 -0.16411097 -2.4482596 -1.4579694 2.1821828 -0.67490125 -5.337654 -3.661809 -4.2158427 -0.04268129 7.3057942 -3.3631175 0.23192745 -1.9429607 3.912766 9.749356 6.970892 0.30175483 -7.2141767 -2.570319 7.893953 -7.626324 7.54955 7.4788685 -4.092973 2.676416 6.2401724 -0.2276786 -10.982137 -0.76919186 13.088256 5.863354 -1.2272766 -3.1005297 9.636536 9.006605 -6.597065 -2.251421 -5.4870715 6.6932464 10.554094 -10.87878 -4.344542 1.3863727 -8.022318 1.4842317 8.642329 -3.230731 -19.559563 4.5915484 -1.9882021 1.4242218 9.312271 3.5323176 -0.8949038 -7.523769 -4.228987 2.468018 -2.3828707 -5.0085177 8.3268175 -4.8166595 10.945677 5.5074935 -2.8798058 -4.0393925 -1.1819701 3.6094646 5.548479 -3.5010765 -0.8643813 -2.4551136 7.8533993 3.2987723 -4.2729383 1.2658262 4.4608874 -3.351885 -10.9829445 -3.5590591 2.8623214 -1.8249062 -7.9860487 7.2518744 0.6859431 2.7668695 3.5280304 5.5345592 1.7227374 -0.31466615 -8.747063 -1.7591329 5.8051944 -2.3575552 -1.0194931 -1.1133769 -0.2619706 -9.311533 3.619021 4.3965864 -0.81258285 -0.95585823 -0.83116144 -3.8886619 5.621197 1.1588871 0.026755407 9.233007 1.0576987 -0.92211825 4.283905 -0.8727578 -1.1773236 4.432547 2.1591902 -2.506451 1.3362797 -4.8407507 -5.107671 1.0384424 -10.05105 -0.85704094 6.5837855 -3.0968 0.68436575 -5.170335 5.085147 8.91498 2.4196053 -4.55972 -1.6225386 -1.3182731 -0.46581435 -0.04667056 1.8760287 -4.1452436 -0.5571074 -6.6500435 -6.407229 -1.0204473 3.943011 -3.7605424 3.0291588 -0.35233024 -2.8106856 1.3253311 4.531806 6.347752 3.1682756 1.7377355 -3.3185034 -2.9946108 4.9412303 -6.0076237 1.4819837 -6.1240067 2.2521002 -9.952188 -5.0650425 3.264382 -4.8803 2.904249 3.5582018 1.1975315 2.5920558 2.0458043 2.4852016 -2.360562 0.7862885 13.403563 10.503042 1.2758404 4.1753273 2.8347895 2.9897127 -3.102279 -12.938926 -5.912762 -5.4813576 5.6950216 9.880651 -6.4783072 1.7511563 0.05131051 10.348484 3.0916073 2.3115902 2.1961691 7.878254 -3.4994702 2.279013 -8.618072 5.9707117 -0.9119154 4.2692704 6.763005	(S)-5'-oxoaverantin(1-) is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-5'-oxoaverantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-5'-oxoaverantin.
70678728	-2.6713843 6.7364826 1.7432379 1.7677124 1.6209717 -23.743465 1.6244075 0.90950227 12.220484 4.318181 2.4707325 -7.518809 -9.666941 8.973648 7.9630513 -4.994872 2.5056388 -7.2824974 -26.499859 12.432153 -9.042533 -13.820905 -9.167132 -5.635772 -8.570525 0.69621104 0.36657158 7.02398 -2.6201248 -4.518652 -0.69785464 -0.64212847 2.2211916 10.929412 14.630288 1.9424857 -5.9280424 11.37939 0.61215913 -2.4572082 -10.588043 4.413238 0.029960945 3.583245 -5.4795866 0.30178386 2.342342 2.8385618 -2.708273 21.066368 6.1629066 0.1707704 11.516428 3.7946773 11.652629 3.4867244 -7.6632156 9.17249 -4.4850206 -3.5686371 6.0675926 -6.79114 -0.65567017 5.0566273 -9.166002 0.20185454 4.369376 3.915347 0.94336486 -6.2310133 3.411428 1.4016856 -5.830942 4.290307 0.12502638 -7.5910015 -17.407867 14.625426 2.0765862 6.2824244 -4.1356397 -8.2572155 -4.85587 3.9225829 2.8369284 -2.3060613 3.8367207 4.085029 8.154952 -3.0862656 -0.76808524 -1.9193697 -3.2541132 3.7309265 -0.6230668 -3.8251147 13.252528 -0.95325506 -0.17155963 -1.2385379 2.9451852 0.7581087 -14.948138 1.9447356 8.5505905 3.8499165 -1.5010214 -0.93434787 2.9893134 3.2319067 -12.71117 5.55947 5.572589 -3.663753 12.637371 -6.088485 -2.8023028 5.7304425 7.565277 11.335585 11.444156 2.2685604 -13.164266 -8.221053 7.5475664 -17.206171 17.009699 5.0753946 -10.835622 7.998714 0.9538109 1.1508837 -8.547887 15.175825 18.551651 3.8444989 9.912217 -4.3509173 11.54187 12.332331 -8.911016 0.106725 2.8624697 1.0721837 23.678999 -4.209317 -9.678904 14.988216 -9.367647 0.93838763 11.385613 -0.22539043 -3.8133724 -0.39849305 -0.23179102 7.7236276 16.370533 6.577184 17.1476 -2.5568137 -14.822976 1.4626509 -10.337037 2.8735592 4.6774235 -3.2219222 26.30114 5.65193 -10.848658 -2.1605692 11.331679 11.51915 8.95016 -2.5261357 -3.2083144 3.6696582 14.2838 12.656604 -1.8188581 -0.5737753 -10.319457 7.6818833 -10.320259 0.0874773 2.9810188 0.110081226 4.1025105 -7.321702 3.502802 -1.3038269 7.734559 7.6617813 5.306165 8.462467 1.0513538 3.7214334 4.7240763 1.9089782 -0.07821407 0.529918 -2.5057492 -6.237685 8.743475 13.157025 7.1443973 2.3349047 -3.1235125 0.46145824 0.44246203 10.247843 -0.53254986 -2.4323242 -8.760403 -2.4664848 -3.1089058 7.5417876 -0.6974634 -2.2347662 2.1956732 -7.0363493 -5.55723 -2.1437223 -3.7426107 9.163157 -2.6378517 -11.991226 -9.027728 4.904271 6.716826 4.416464 1.3165214 6.81723 3.8219957 3.6063302 -3.0474114 0.5834906 13.358825 -0.16276677 -15.864555 -6.627123 -3.9206588 -3.3287656 -1.478566 0.3264171 5.6994696 2.943712 5.454972 -9.781648 -3.7331777 -3.403967 1.7324163 5.2010164 -4.4151154 5.3731933 3.11084 7.989977 -0.43066785 -14.285455 -6.2234907 2.9407115 -5.295526 -5.7248564 4.608213 0.2457943 1.4538203 -7.1095634 6.589793 5.2303 6.0401936 2.2049925 1.055497 -1.2702222 0.26506937 4.261186 17.085838 12.419478 -0.5143286 -7.9306903 9.371022 2.9882154 -1.4759543 -5.0001497 -0.14689915 4.019225 13.152869 -11.189062 -1.5417686 -5.369561 14.4144335 4.684636 7.442576 -8.795323 18.26769 -2.4700768 2.9433024 -12.2409725 -3.3738527 -3.9501724 10.3969 4.607588	Beta-D-Galp6S-(1->4)-beta-D-Glcp6S is a glycosylglucose derivative that consists of 6-sulfated beta-D-glucose having a 6-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and a glycosylglucose derivative.
25135702	-1.621358 5.3786955 -4.9311414 -4.1183205 -0.13286692 -15.396335 -12.316823 5.3701463 -0.96143913 6.7742925 12.646237 -15.236008 1.0472927 24.720423 16.093271 -2.619494 13.453682 1.2500154 -21.78314 7.8555946 -7.645629 -16.32411 -2.0074189 -8.025071 2.816737 2.3633256 -3.027639 19.050049 -2.9689693 -7.8208117 0.7370661 -5.5584145 8.082689 9.612787 3.1405354 4.62025 2.367902 5.9064164 -0.39598802 -7.251577 -4.4483733 4.799872 8.16561 -16.477068 5.1321473 -9.111393 14.609415 -8.138722 3.556816 14.1605215 12.773591 -4.460487 10.459736 7.123501 -2.304358 8.804588 -14.498084 -5.09835 -5.471376 -1.3543563 0.7916583 -6.889137 -8.110962 5.8350377 -0.4265244 -5.342368 4.0004687 7.1204114 -2.8251421 5.351588 2.6227345 -1.3948286 -3.0974357 0.6836164 -1.0884535 -9.451733 -11.732082 21.464941 16.469086 13.486423 5.0792527 -5.728519 1.514544 2.8131888 2.0820422 -6.026926 1.8729393 -9.10376 20.304926 -7.5509324 0.88644725 -12.54963 -2.8122642 -3.1778834 3.0383284 4.7523127 1.3874506 5.173513 -13.249615 -2.2675161 -1.9274185 -19.219208 -15.130897 -2.2668676 13.973175 6.6930666 -1.0621754 -12.158369 3.4908767 0.5492492 -10.574218 -1.7174332 -2.414985 -2.7505465 17.573408 -9.396214 4.0751243 -4.6174603 7.6147513 16.372028 7.877201 0.9070031 -8.390766 -4.4470887 20.253633 -18.319927 12.265401 10.894107 -9.058836 7.6036267 5.513281 3.4850605 -17.109236 0.85438806 22.605026 14.342727 -3.6766462 -5.1807013 6.180089 16.710484 -7.038041 -3.6239033 -2.3119495 9.099605 18.136473 -13.23695 -4.9643435 -0.28088346 -15.518894 0.15931606 12.697124 -9.326142 -27.074205 6.216759 -5.7362275 1.4191178 10.482936 1.6092232 -0.6351766 -15.574336 -4.028056 1.0552527 -2.539391 -9.053183 11.716551 -2.8389702 21.580505 9.608573 -9.819939 -11.680927 -0.8209413 8.294179 12.067048 -3.490109 2.3504612 -5.805552 5.688958 3.4667108 -8.515588 8.688013 8.679724 -0.09620501 -19.565693 -8.367021 8.179831 -2.6215518 -17.963284 8.161168 0.17392741 5.856513 12.452819 -2.9287434 -1.2176726 0.67558086 -9.591412 -4.6515627 11.662744 -4.0893574 -1.53332 -0.7823322 5.946759 -17.679623 4.196817 7.904266 -1.1624621 -0.04974687 0.5991744 -6.808904 9.827186 5.3401656 -4.9312735 14.358798 0.33343297 -6.2539062 8.19853 3.5671003 -2.731597 7.558299 -3.1123743 -7.601859 8.121252 -20.898203 -12.425814 -5.883937 -10.722559 -5.871361 11.673023 -6.2376328 6.8660946 -6.3194776 11.279328 20.327173 10.759393 -6.8528986 -5.8359227 0.24017859 -2.8640752 3.6904116 -3.2862322 -11.251663 -0.5876109 -11.283002 -14.513232 2.821292 -1.4138374 -6.1222267 7.0396657 0.11952181 -9.535765 -2.2042322 2.6110122 15.972075 5.689575 2.8423471 -5.7356477 1.8794174 9.008644 -9.3263445 0.7306708 -13.267312 -3.6608129 -7.0702796 -11.136523 7.9282684 -18.788002 -3.0712984 -1.7436677 -0.31865594 2.316053 9.257411 7.7131505 -8.439851 -3.0447564 23.161118 20.198822 -8.483878 8.633835 15.90094 1.9452013 -3.541518 -21.586763 -13.295813 -8.750674 16.475428 10.502407 -10.16445 -0.9397718 0.17533293 16.920883 5.664724 1.1165954 1.9140338 18.35318 -2.4523757 1.9780843 -12.11382 9.264441 -6.66702 4.0621233 10.361218	Sorocenol G is an organic heteropentacyclic compound isolated from Sorocea muriculata and has been shown to exhibit antibacterial activity against methicillin-resistant Staphylococcus aureus. It has a role as a metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, a member of 1-benzofurans, a member of chromenes and a member of phenols.
5312781	2.3600452 3.8980944 0.8863916 -7.8761897 2.752969 -5.7291436 -1.9081091 6.916243 -6.4752283 3.3953571 4.675498 -10.886438 0.2883813 -4.0663395 -2.3180523 -4.346366 -2.6702342 5.590398 -9.952823 -0.30814886 -6.7064977 -4.870531 0.8898394 -15.457821 -2.3427358 8.499817 0.8849698 8.868403 -6.6573844 -5.7859306 1.2536466 -5.351199 -1.084437 7.007609 6.639755 7.2644825 -6.3067784 16.148697 -3.1474276 8.947393 -3.6727257 -9.410012 -0.7794918 -1.5876858 -11.581108 -0.36130556 -3.4092963 3.804276 -0.333093 8.282133 7.2585154 4.944765 6.025254 6.332802 4.9056997 -8.179687 2.6309462 -1.1484989 1.4567916 -3.8176575 -1.7865082 -13.253114 2.4745119 14.220208 7.0133266 0.5074435 -0.7990342 -1.5896971 2.8350608 -1.912503 -0.081113756 -2.2598493 -4.8402987 7.4147086 -2.459683 0.39239454 -0.21985897 6.2900987 1.4938172 1.7055428 -8.479914 -2.6145797 0.8831651 7.976695 2.9788215 -1.987099 4.022874 3.64843 13.381633 -5.8086305 2.675225 7.6570725 5.683956 -1.2629819 1.437056 -0.8527881 0.5102263 -0.9660158 5.3682513 8.481995 6.2057004 5.385912 -6.0234804 -1.7711812 -9.247486 6.097076 0.67611575 3.4602985 3.4111392 10.230165 -5.392522 6.6813326 -9.052192 -1.8742019 1.5577137 -2.0440056 -0.87637115 5.2550025 6.554843 10.688832 12.074429 5.1383033 -8.934893 -1.191036 3.1253655 -14.361505 7.3879075 11.914507 0.37378675 5.4168606 13.088899 -7.7183723 -4.655241 4.4230747 7.1585197 -3.8292713 4.896373 3.7205849 15.706527 -2.0686784 -8.621472 1.110038 0.031480655 5.937725 12.62502 -16.712114 -5.9602942 11.640763 -8.394653 2.2200239 3.7590055 -0.88388884 -7.7578053 3.7437778 -6.157831 4.5130525 7.665479 11.847582 15.763444 0.07356086 -10.728272 2.3328998 -6.212756 -8.46036 8.122862 1.0624846 7.7482386 9.973234 -4.6605177 8.050605 4.04302 10.034798 -0.8545023 0.9569333 -3.006951 -0.46150738 15.4647665 6.0928307 -14.40744 -15.661319 1.7694662 0.8354239 -6.062537 1.6991769 8.637638 5.6895866 -3.401322 0.8050842 7.0793295 10.872782 3.5768657 14.290689 -4.043063 -0.46732363 -1.183147 2.1867814 1.254194 7.820065 6.286124 1.2895522 -8.2982 -1.1235808 3.60348 4.278523 1.9705784 -9.613026 1.3067906 0.11349064 0.7583551 1.3154718 -3.7275894 -0.60566354 6.046076 -10.222653 0.6407169 -1.8769473 -9.099276 -2.4078722 9.702985 -5.0526476 -4.251894 6.945125 -5.297203 5.8424573 -20.981531 2.2866158 -5.953888 1.4704657 -7.9452534 9.143408 -0.28302607 2.4451475 -6.5808024 -5.0888047 1.2285655 0.3125556 12.552126 0.9817148 -5.2124624 1.3016615 -1.1791366 -3.8499837 3.8171313 -2.593638 5.026174 3.6579914 2.6038413 -3.296704 -5.538877 7.365629 7.460296 -0.9024145 -2.1723661 3.329634 0.44857913 -3.444579 7.3688335 -8.508628 -7.784115 -4.336507 1.5802703 -7.036576 -0.22266085 -5.0562167 5.856948 0.3725425 1.2312495 -8.675218 8.756651 -3.6164355 -5.721578 -4.559127 1.1567035 3.1445715 1.1946908 11.654797 -5.525567 -5.445629 7.4578547 -5.489623 -6.8845596 -1.4579934 -2.2888951 -2.973779 9.602338 3.849054 1.8915379 -0.034079358 6.974132 5.3239546 9.372083 2.1875417 6.8657475 -1.0515449 2.8643968 -10.193815 6.446574 -0.86033696 5.627911 6.728913	3-hydroxytetracosanoic acid is a 3-hydroxy fatty acid that is the 3-hydroxy derivative of tetracosanoic (lignoceric) acid. It derives from a tetracosanoic acid.
3606995	-2.6027474 2.543757 -4.8084044 -4.157915 -2.6221645 -8.293049 -6.0148773 8.352555 -0.49144638 1.1929303 4.4464874 -9.945025 -1.2492716 14.328242 5.9866443 -1.7083863 8.072466 0.2599393 -18.140635 2.9823434 -9.196858 -3.7804673 0.57198894 -8.828615 -0.22651249 -2.4631553 -5.278771 11.71328 -1.1387117 -3.441781 -1.7377837 -1.5992149 6.815454 4.0095677 3.056286 4.8922653 -1.0422914 3.8404608 2.355447 -2.9101017 -0.5239643 -3.110567 -5.584468 -12.981971 1.6808022 -2.0438333 10.143059 -3.7715588 1.3681277 6.437473 9.005933 -2.401675 5.581822 13.41275 -1.7427688 -0.7116823 -7.223416 -8.050179 -5.2294455 -1.8550322 -3.5332296 0.6156628 -2.350241 -1.2901875 -0.16751081 4.00264 3.1770194 -0.1079731 -1.7680209 9.517932 3.5575042 -1.8359917 -3.1024094 0.5516441 -4.2005844 -4.4578867 -4.6322665 10.531736 18.087103 8.848715 0.0050435066 -7.0467114 -0.98086107 1.2898203 0.33234665 -3.282465 1.3151214 -1.0945399 13.151848 -4.0543003 0.6918116 -7.7105465 -2.1142936 -4.005164 0.16714945 3.8900084 2.1862655 -2.7962527 -1.6416979 2.7230701 -0.22959782 -6.544599 -10.079556 -5.533724 4.3305683 2.0118475 2.9617345 -2.6794317 3.2250926 1.3032459 -6.267668 -2.3079836 -5.576682 -0.23696625 10.150014 -3.1032436 0.5019311 -0.86886585 10.034174 9.927279 6.9197645 -3.2248845 -10.718282 -4.315247 10.609438 -9.821118 7.595685 6.630102 -3.4093993 6.0619545 6.931551 -4.410895 -15.4620695 4.677335 15.336741 9.938633 -0.060517907 -9.178381 6.1044903 12.04837 -6.6462803 -2.851045 -4.612325 8.215657 13.295871 -7.582364 -3.281472 6.1445165 -10.320062 -0.75725627 9.044075 -6.371915 -22.210651 2.6305635 -1.5673332 -0.49102023 9.442994 0.51672775 -2.6350627 -6.107786 -0.7850379 -1.1229078 -6.952948 -3.4676104 9.350176 -5.8200493 11.2326765 5.839352 -4.206704 -4.071402 2.4911435 4.0896664 11.483068 -7.8318377 6.108651 -5.2067204 6.583422 0.11790384 -5.0220966 3.3705344 6.94508 -1.2723125 -5.966087 -5.4725585 4.9535303 -2.1069765 -10.176931 7.8267283 0.16754109 -0.13613647 7.0820327 -1.7308867 0.4427234 1.246823 -11.747284 -4.059 5.1483855 -4.2650075 -2.9599605 -0.9850348 0.90662396 -12.649552 6.65973 4.0736146 -0.08319819 -0.098334715 -2.4681518 -4.262485 5.222406 3.2626917 -9.740841 12.932488 2.4115713 3.3880277 10.049788 0.008782372 -0.95309925 4.377636 0.25966027 -1.3874484 4.466381 -12.254581 -7.388798 0.049838096 -9.226639 -0.6841337 11.693034 -9.188962 7.846156 -10.414106 7.3374987 10.37832 6.541578 0.011577856 -3.0918024 -2.0506325 -1.4780025 0.823869 2.6460545 0.08793186 4.069876 -13.512535 -6.562509 3.5218782 2.2268798 -2.863342 9.161431 2.2302518 -6.4321475 3.8387523 3.5412874 6.9383655 11.718098 -1.0699215 -6.5038614 -0.33202407 5.477886 -12.347597 6.9337378 -10.286442 0.07616394 -3.842425 -5.686315 2.5765715 -11.420781 0.20163016 -3.0242574 1.7635264 2.8726013 5.0737305 8.6650505 -6.9614487 3.7118118 20.87637 18.284628 -4.369093 5.6147575 6.151007 -1.4898403 -4.3537526 -14.964505 -13.124588 -13.8981695 6.0420184 6.461713 -8.049116 4.1410785 -5.2172346 7.795734 1.0088636 2.6492825 2.5335543 12.882843 -9.304576 6.7199225 -7.30366 5.053705 3.2332168 4.612841 4.861969	Ethyl eosin anion is the anionic form of ethyl eosin. It has a role as a fluorochrome. It is an organobromine compound and an organic anion.
51351705	-4.1266255 28.324694 10.542658 -10.396593 0.12514351 -64.2209 5.3579435 6.857132 33.34135 20.549963 6.059634 -22.264303 -22.467846 24.864939 18.907768 -16.384747 19.597952 -23.32141 -84.073616 31.029343 -19.93325 -49.44726 -39.85273 -25.380598 -34.581585 6.0627074 9.681719 36.971714 -2.3558102 -24.250082 4.521766 -4.5418515 10.589036 30.03948 63.053276 5.564522 -13.632689 37.04174 5.1017995 -1.5336281 -28.095026 9.041874 -8.31634 -6.796356 -21.483644 4.1412063 -1.2787443 21.94746 -3.0322285 65.55929 31.84975 -13.915045 37.465557 13.976264 52.620136 -5.2672186 -13.8029785 23.742472 -14.998266 -16.186539 16.598331 -30.09233 7.069401 31.80278 -21.394896 4.0828834 15.728661 6.662307 7.7866554 -21.744379 7.3317027 19.51981 -44.47593 18.598621 -2.2714975 -15.967516 -58.730095 39.199253 0.82121736 3.93354 -33.626987 -20.892902 -18.007456 12.307749 16.49754 -7.1546803 32.114178 7.083865 33.949043 -14.551292 -5.4408436 1.9031564 10.0468235 9.345205 -7.4182 -14.605052 33.58634 7.072888 7.4007387 -10.512169 34.488922 1.6672063 -48.445362 -6.7172894 18.68733 16.577414 -3.2278352 2.0467508 12.268623 23.810812 -28.490623 18.732452 -1.4813584 -6.989377 42.214798 -30.640377 -18.083738 17.606047 37.55456 36.08442 39.556534 13.255203 -32.73655 -4.4435425 20.66122 -75.65773 59.9545 35.79428 -38.442 34.652565 9.483052 9.473147 -47.35475 55.54541 74.28814 10.4573 18.235262 -4.570388 66.21693 49.082943 -31.868755 -0.303648 8.1694 21.49979 74.24636 -48.213516 -25.126194 56.053555 -53.77763 10.352591 23.99649 12.046205 -47.057312 17.947056 2.6130412 18.089054 61.357887 46.218933 75.31026 -19.13332 -67.809006 7.067435 -33.453323 -11.592324 21.344206 -10.444941 87.53649 32.636723 -40.704517 2.2864041 29.919794 46.49187 24.148298 -5.1857777 -16.610401 -4.0314345 55.21617 46.473003 -14.064961 -13.675485 -31.3735 7.845769 -36.306477 -0.14049506 14.758839 -5.7924204 6.445278 -23.713459 11.19698 -0.57460374 21.281368 32.502666 11.408138 13.733494 2.6125286 24.613176 12.6137905 2.9197311 5.901085 11.672437 -2.6342409 -4.824674 23.953192 47.387497 17.242104 -5.0059958 -5.7538137 -2.0206933 3.2225952 28.2669 0.4043563 -5.582081 -24.04916 -21.115713 -13.213257 22.9911 -4.7199144 2.263784 26.723167 -19.548845 -10.487124 4.006737 -9.21335 32.80286 -26.671635 -24.370703 -34.551678 12.13778 12.808171 17.897253 2.017339 12.137848 2.5608943 -2.4946225 -2.917571 4.479178 40.370846 -9.27372 -46.395126 -26.64068 -10.088047 0.6084652 0.6081649 -12.787613 26.070192 10.291629 2.181283 -23.104715 -10.65913 2.1324718 13.947585 9.122957 -15.112946 17.903458 21.071732 23.240622 4.2119546 -52.001186 -23.00089 9.079289 -22.74248 -28.847073 2.9782965 -4.778508 11.2987795 -6.6118402 25.882849 18.591705 33.134495 -10.463761 -2.1197543 0.37310007 9.381703 1.0964175 49.550716 50.49823 -6.1267614 -23.195833 25.767654 18.854425 -5.9383116 -1.8194811 -3.3713856 -1.863615 36.6388 -29.852943 -17.727634 -15.510222 45.628544 15.767811 23.020008 -14.660233 56.404778 -4.8776035 13.545448 -50.613747 -7.8765235 -4.752392 27.853916 15.785612	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man5GlcNAc2 branched heptasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
442542	-1.9534085 5.056724 -2.0227442 -2.819748 -2.2723804 -8.104521 -7.487236 -0.28267503 -2.3310657 4.2756257 7.644248 -6.609737 1.4515315 13.1830845 6.9273047 -1.5993459 6.1637907 -0.9263052 -13.130778 4.415144 -1.46223 -4.030336 -0.7353695 -7.2686377 -3.2847817 -1.0643831 0.32169607 12.705831 -0.863849 -2.2253535 1.1518426 -1.357023 4.0954967 3.7178187 3.9703717 3.2284083 2.2501202 2.5706074 0.1741238 -3.8086658 -0.8805847 3.1349242 0.7205531 -7.3037777 0.61458206 -6.6588335 6.5198784 -5.8971815 2.2046676 5.689712 7.6528044 -4.0157237 6.4008765 4.4445114 1.8064033 1.5579782 -5.747664 -3.8427076 -5.70171 -2.9167087 0.27778795 -2.3392448 -3.635835 8.227695 -1.07837 -1.8781011 1.4263052 0.99043536 1.6966622 2.1402562 1.5482421 1.7834251 -4.498703 1.9985452 -0.5264646 -2.3421805 -8.793668 10.569763 6.954476 4.377507 -0.9404961 -3.7810075 -0.039565533 0.5907482 0.6873895 -2.9638863 -0.7419702 -6.900323 10.400609 -2.270659 -1.9897563 -4.8305 2.7177415 0.41666237 1.7402976 2.5114214 2.6423051 1.3139478 -1.6873382 -2.90027 0.8767537 -8.183021 -8.151102 -3.235148 3.9694576 4.8603835 -0.24238306 -6.388342 3.4602656 1.0794374 -3.4067128 -2.0510871 -5.628701 -3.1774104 6.9597483 -6.300273 1.258562 0.9891952 3.2754526 6.758954 5.121961 0.7300272 -1.0504417 0.12528655 8.106087 -12.604276 7.8540306 4.5570536 -4.867939 4.4903026 3.7982216 1.5260484 -11.19021 4.4275885 11.364725 4.3578334 -1.0448189 -1.3758705 5.4938664 9.675878 -5.9545684 -1.1999958 -2.5884986 4.8373647 10.532571 -10.556235 -1.9376197 1.3379598 -9.2868185 3.587932 6.143583 -3.2446957 -16.507597 4.800186 -0.48470327 1.1594998 6.8382397 2.6153197 4.9813185 -9.934831 -8.288146 1.1330653 -2.5052838 -4.5805354 5.7911224 -1.7951751 10.280648 8.269133 -5.6951404 -4.188323 1.1959357 3.8150482 5.646125 0.12283406 1.1095452 -3.3461564 5.4888687 5.7856717 -5.165438 1.0719302 4.123971 0.16560572 -8.357611 -3.7048442 5.1417747 -2.013576 -6.43788 1.2143729 0.57350314 0.93698895 2.2332406 0.19157033 2.1302636 -1.5368513 -3.301243 0.1152225 4.858359 -3.4860716 0.75365293 2.3310223 4.2349715 -6.0164165 3.4053135 5.3899484 1.140078 -0.079206236 -0.84312695 -3.3812814 5.150046 3.5363836 -2.6266823 5.6673336 -0.4649829 -4.0486207 3.8094978 2.3132021 1.2251391 3.142448 1.0801681 -2.8078768 4.470554 -7.2737007 -5.609561 1.0169946 -7.4756536 -1.8786197 4.254132 -1.6702778 1.7566231 -2.159498 4.554364 7.935054 2.5008268 -2.5791748 -1.1545544 0.12114753 -2.4478633 -0.97026217 -1.6692805 -4.6891117 -1.1089023 -4.1819386 -4.1660023 -1.2817214 -0.4330744 -0.20965704 2.3435998 -0.8680742 -3.5672896 1.0554106 0.5069413 6.5134087 4.199938 0.53956497 -2.0015173 -0.15388978 3.1353323 -7.347033 -0.41647914 -4.2379813 -4.2402673 -5.6507406 -5.860332 2.9486825 -7.264757 1.597861 -1.6124644 2.6614223 1.1041133 5.095825 1.2783506 -4.876944 2.697046 8.325924 9.063564 -2.1043277 3.730548 5.637803 2.9325042 -0.47654328 -12.57695 -3.4598594 -8.508944 6.611114 5.8685203 -5.602802 2.8774672 -1.2704985 8.736685 0.63839376 1.5048367 1.0925045 10.195357 -1.3624349 1.5801144 -6.6543255 1.0894654 -1.3982536 1.613191 6.5145097	Tephrowatsin A is a hydroxyflavan that is (2S)-flavan substituted by hydroxy group at position 4, methoxy groups at positions 5 and 7 and a prenyl group at position 8 respectively. It has a role as a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a hydride of a (2S)-flavan.
71768067	-2.1266112 8.465704 -7.2557673 1.6421572 -4.0978622 -8.101193 -9.45744 0.58322823 3.382285 7.1346493 1.9939677 -3.6676137 0.5366803 18.315468 5.4805417 -1.1314688 11.73434 2.4451566 -16.23713 7.4220357 -6.2298417 -13.731111 -6.9010353 -2.2053547 -4.0748863 0.87285674 -1.9365845 13.416609 -1.6963251 -9.0259695 -1.8817315 -4.784368 3.0386996 7.1492996 10.482385 2.2546196 0.8062247 5.9317026 -7.542834 -0.9490587 -2.100133 5.194475 10.369432 -8.670833 -3.0168805 -9.921014 5.1749787 -0.47430563 -1.2102389 7.3055205 10.7296915 -5.2066307 9.674701 2.5864758 0.24011116 2.5028052 -5.7447724 -2.7488363 -5.4081 0.74300516 2.9592566 -0.5473212 -4.9645696 9.128394 -4.861954 0.0702545 0.97799015 10.532568 0.540607 -2.5700524 -3.9946237 7.202528 -7.0992017 -4.0762324 4.2236085 -5.380192 -5.786852 11.945259 9.303459 14.023063 0.89489293 -2.3019612 5.210678 7.858414 -2.4468546 -4.0207686 7.9247565 -7.665174 13.996403 -6.901318 0.10151672 -1.3947115 -1.8853445 1.8606989 -4.9501605 7.0406017 -0.39804834 4.804935 -9.244653 -4.7404647 -2.5616565 -11.861735 -13.001595 -2.2280095 15.111805 2.0141096 3.3448527 -11.99826 -3.565945 5.805291 -5.3354545 -4.7208285 -3.9916747 -4.1757936 14.730971 -7.7670026 6.684273 -1.6762724 6.8908377 11.36232 4.6145897 -0.9920172 -10.745579 -3.099548 16.209894 -18.022167 15.615296 3.9903958 -0.51420486 13.291848 11.962416 1.6138191 -14.477101 6.440351 20.724674 6.1715875 3.0961266 -2.051477 7.3326426 18.412193 -5.4467144 -2.5651023 -2.573929 7.5801163 10.77561 -4.916763 -5.771819 4.8977356 -12.848137 0.62980926 4.8827763 -3.7567272 -23.86677 3.5730553 0.7184688 -5.272933 12.434054 1.6109178 4.751662 -12.749159 -3.9623125 4.3019967 -9.681716 -5.902487 1.0413505 -4.6080923 13.771252 6.141752 -11.093373 -7.433526 -1.499809 5.041112 6.492947 -1.6729051 -0.7997049 -8.288735 1.0600536 7.014154 -2.7480395 3.5294561 4.770833 1.7011158 -9.250199 -4.3415675 7.3263073 -7.2747087 -12.41055 9.345957 1.3852369 -0.6028394 12.850092 3.0500174 1.2252855 -2.1244202 -2.6150885 -0.2421466 10.357768 -1.4771156 -0.8518347 2.0863962 2.99394 -13.976169 6.781544 10.581078 2.298576 5.3882957 5.4885087 -6.088818 7.233091 6.468392 2.0024447 8.737831 1.0264177 -5.211777 6.5360928 1.6267912 -2.4322078 2.6967463 -3.2792647 -5.612273 4.662791 -14.651528 -5.2654095 -0.73405766 -10.466043 -8.302871 1.9956753 -3.4661946 3.3825986 -3.7890346 2.8965833 6.827132 8.357436 -3.2994933 -2.3743067 -1.2634554 3.6459591 0.034421563 -0.62925935 -7.1761537 -2.2262127 -8.001115 -10.587725 1.5482068 -3.030121 -7.1819696 4.1988173 2.3788767 -5.2621984 -4.6959834 6.884392 6.9176745 -2.412503 2.4178624 -3.1716013 5.605344 8.850479 -9.973905 2.5148604 -2.3618276 -9.171595 -1.4344643 -12.113404 1.2476686 -12.848796 -4.7187653 1.3822116 -0.39865988 2.7639048 2.71438 4.469473 -4.112891 -3.5395849 13.438896 11.037578 -5.7091455 5.564359 6.842292 -2.5078802 -5.985529 -15.646687 -9.723564 -7.416367 9.609773 6.1112785 -11.902339 -7.329184 1.5358245 12.238149 3.5803204 -0.50114524 -2.2328973 18.86814 -0.6946406 -2.0191207 -12.376426 7.4401755 -4.1568303 -0.71484315 9.253118	Chaetoglobosin C is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, an epoxide, a member of indoles and a macrocycle.
5472392	-1.7444217 3.0955584 -1.4093213 -2.2602463 -2.2048366 -9.202244 -6.015952 0.8237976 2.0835614 3.6012907 4.36588 -6.9969993 -1.2358404 10.192747 5.547983 -1.1555632 6.7897177 -0.76897264 -11.530563 5.424097 -4.0947323 -7.032155 -1.2773868 -5.5801387 0.5257574 -0.62700486 0.09945175 7.836136 -1.9414943 -2.7477949 -0.30592132 -2.0319738 3.6807346 4.823464 3.490471 3.269002 -0.8882034 4.340815 2.0458455 -0.109296866 -1.9930388 1.325027 0.78459734 -6.6690364 2.1383517 -3.093214 4.7558165 -2.785816 1.3838576 8.710458 6.951768 -1.6097208 4.656023 4.263815 0.80883276 2.0920212 -3.8015797 -3.5305343 -2.9349413 -2.4141226 -0.8165361 -3.8962219 -2.8895261 3.194379 -1.6390655 -0.68981797 1.7491038 4.8291593 0.0971528 2.075102 2.389319 1.1604569 -3.123191 0.20784718 -1.8865037 -5.255045 -6.4283733 10.468156 5.5259633 6.860552 -1.0053222 -4.958406 -0.30864254 1.5554392 3.397232 -2.4875932 -0.13436764 -1.621191 8.832586 -4.1499333 -0.57097566 -2.7236722 -0.08850573 0.36586607 0.8062753 0.30984572 1.8588305 0.9826355 -3.7136693 -1.3611562 0.70591724 -6.619899 -8.114503 -1.9050277 5.6502247 1.6202369 0.9050599 -4.0423326 0.91541797 0.3113162 -4.593442 -0.6493672 -1.7538488 -0.18892492 7.325193 -4.6289215 0.3215732 -0.4546865 4.234696 5.7423925 5.454314 0.08913728 -5.9466257 -3.2452276 6.4893436 -8.396339 7.834189 4.4933114 -5.235486 3.6772597 4.71729 2.9520235 -7.616222 3.7461865 11.562218 5.522305 0.27342916 -1.1822 5.418303 9.175879 -3.9536235 -2.5377414 -1.8856425 4.7616916 10.745263 -5.8889546 -2.558906 2.7061462 -5.949289 1.0851668 6.9678783 -2.7262392 -11.823959 2.6633394 -3.7083924 1.8040426 7.83378 3.1335864 2.7060945 -6.2104483 -6.245484 0.9598332 -1.9130319 -4.028906 7.4432993 -4.277451 12.272685 4.575883 -5.979466 -2.1544063 1.1348376 4.8241987 6.0430875 -1.1114453 0.9528273 -1.1292768 4.7057023 2.9945977 -2.7309585 2.490869 3.1268592 -0.57946354 -7.997406 -2.8188493 3.3247333 -3.1021113 -6.016941 3.5029016 1.3313217 1.8526995 4.742437 0.9243252 0.8575608 1.3344815 -4.965819 -0.34700847 4.7559505 -0.37525353 -0.5797653 0.32519466 -0.2529484 -6.4242067 1.214215 5.3071656 -1.0601515 0.4504567 0.693053 -1.7064369 3.53943 3.6746492 -2.3266196 5.034379 -0.13353707 -2.1639986 2.622506 1.5848016 -2.8386946 3.229768 -0.4823361 -3.9940994 1.0678074 -6.1710973 -4.35938 0.9955174 -5.187584 -3.1554747 4.626657 -1.4212195 1.4778572 -4.2219334 4.976421 8.371563 1.9066391 -2.5445056 -3.2474132 0.31202954 1.2837734 0.5518769 -2.4893773 -3.0358565 -0.620301 -5.3246503 -5.638671 0.80627847 1.2190669 -2.7309332 2.9473848 0.15395637 -4.457668 -1.5344526 2.6536465 4.1200247 1.0704439 0.5719383 -0.31566536 0.34226307 3.7940164 -6.684519 1.5014763 -4.6745386 -1.9799712 -5.1868296 -3.4420455 3.1824021 -6.427809 -0.6474099 0.65355945 -0.44946495 1.5175327 3.7867181 3.2491736 -2.3628712 -0.3500204 8.331247 9.02796 -0.14516868 3.0671334 2.9638133 1.7408242 -0.95933187 -9.233962 -4.059721 -4.124912 5.2248836 5.8111978 -4.811669 0.884341 0.3092906 6.7289443 2.1216931 0.98653036 -0.71858954 9.387119 -1.2227302 1.7980489 -6.415051 3.923901 -2.8117404 1.9694737 5.7777815	(7R,8R)-AGI-B4 is a member of the class of xanthones that is methyl (1S)-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8, a hydroxymethyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite and an antioxidant. It is a member of xanthones, a member of phenols, an aromatic primary alcohol, a methyl ester and a secondary alcohol.
91820496	10.570444 23.955223 10.754169 -24.981026 9.640881 -36.005226 -6.602674 24.911448 -8.850234 15.974711 20.90535 -33.85858 -5.039422 -9.269453 -3.6295571 -18.173775 -2.5457191 10.542955 -48.639774 10.636051 -30.90256 -30.758127 -8.942545 -46.745728 -18.021013 23.971762 5.904847 32.773556 -21.796457 -25.08698 4.19287 -20.781845 -5.3883977 27.554722 36.075485 20.328382 -18.872213 56.29488 -7.9649057 25.933165 -21.935352 -21.874039 -4.2894654 -8.269907 -39.19823 -1.1666281 -7.0987206 14.798072 -4.290743 37.620026 35.453003 9.672757 28.420744 19.384626 31.070122 -25.161537 6.2051167 1.9694359 -6.83297 -13.953515 0.8786376 -44.139484 9.661858 46.905968 17.027504 5.655743 5.1848207 -3.9228592 14.120641 -10.096556 -1.6106856 0.17537013 -30.509287 26.154757 -9.40118 -1.2918179 -22.244574 27.753145 4.2899265 9.910725 -35.00264 -15.160617 -3.906861 22.382137 12.675649 -8.40312 23.726995 16.377913 49.852127 -19.160404 6.380467 22.147844 15.9469385 0.6387366 -3.3446581 -3.0857887 17.973173 -2.8787835 19.38162 19.456802 28.680586 17.794968 -29.74905 -7.439152 -24.601477 16.297295 1.5535485 1.8303053 11.699333 40.15055 -27.46581 17.700823 -25.600912 -2.6005306 19.516888 -6.3270483 -8.124838 16.104626 30.762037 33.105785 46.950813 13.242395 -39.24206 -6.5943623 18.462393 -60.97384 42.214397 45.602943 -4.540301 28.301243 42.26339 -16.62042 -27.373371 32.917297 40.76449 -6.7179723 20.323229 6.7097006 58.491413 8.115527 -26.82349 1.1174736 -1.965685 22.0853 56.722733 -56.992256 -16.136827 51.001175 -34.238815 8.5218115 19.612381 4.54249 -33.556686 8.971155 -16.305363 17.846945 38.700123 46.315002 64.4265 -5.1493897 -48.56279 9.294447 -30.354237 -26.480186 29.110254 -4.4832277 45.965145 35.391666 -31.938232 23.678247 21.985405 43.612476 3.3789148 1.9916284 -12.289391 -4.0062637 58.714962 30.874992 -37.791046 -49.759987 -1.975267 7.3040442 -26.344326 4.2818027 24.317976 11.650596 -7.971831 -1.6544282 24.857565 30.512787 14.988023 51.77967 -6.4146442 4.846925 -5.0303903 7.2431235 8.252277 22.091917 12.644038 6.7455645 -28.71707 -9.755209 19.2522 27.364311 13.590418 -22.437847 3.6469994 4.2687526 6.097649 17.795061 -10.9351015 -8.660378 10.742197 -29.53351 -7.620169 3.5023527 -26.52788 -7.031721 35.586426 -15.336918 -15.555559 19.385408 -18.422678 24.891598 -65.02483 -2.899702 -24.544888 6.4932623 -20.481455 27.707314 0.5053821 13.216585 -17.136343 -18.519852 6.1670294 3.359227 50.246998 -3.0474343 -25.498093 -2.1310773 -1.5741411 -7.980148 13.543196 -14.642921 25.818977 10.989885 7.203793 -13.747973 -15.800335 19.161541 24.81152 0.6519354 -8.690538 9.401485 5.212759 -1.3437656 21.010038 -36.361763 -24.326973 -8.74658 3.1437285 -24.123455 3.369302 -19.216705 25.973618 -3.3921125 3.8656468 -16.40538 35.3344 -14.06936 -12.4674225 -10.99174 9.564021 5.022539 21.678413 42.63249 -16.185915 -28.06457 28.974136 -7.118135 -15.387653 -8.803219 -10.6325445 -4.5936155 36.508907 4.117484 5.0058336 -10.330771 25.36165 13.272973 35.73581 3.6790226 34.95051 -7.167146 14.479657 -43.72271 11.298228 -1.1512597 20.15755 24.689638	Lipid IVB(4-) is an lipid IVA oxoanion arising from deprotonation of the phosphate OH groups of lipid IVB; major species at pH 7.3.
21680357	0.6482875 2.4268692 0.67336345 -0.45612335 -0.59775776 -2.340472 0.93634474 1.7619746 0.88880014 1.7388536 1.9942548 -1.3136536 -0.84404576 0.71787155 0.051200658 -1.0227404 0.3501716 -0.37214231 -3.02615 2.2034602 -2.4300933 -2.2518103 -2.9345386 -0.7342629 -2.1692982 0.71877325 -0.42490217 1.0985906 -0.7930198 -1.4030163 -0.9060997 -0.4414229 0.8060334 1.2975272 2.509468 0.8191142 0.27303153 1.5021234 0.17785232 0.27393004 -1.8127255 0.07950791 -0.45223105 -0.82010585 -1.6633282 1.365402 1.5262498 -0.19828665 -0.8009544 -0.2573379 2.5079074 -0.8005359 1.3552171 0.7275235 2.08628 -0.4026904 0.0065007806 -0.25840667 -1.7007724 -1.1846632 0.5977026 -1.0921836 1.1860604 1.6552873 -0.13941877 0.82662714 0.37966928 -0.040056452 0.64585567 -0.3333592 0.3634314 1.2823145 -2.4917388 0.40893137 -0.08190602 -0.20227918 -1.6711522 0.8917318 -0.109135054 0.12780064 -0.40954822 -1.4687755 -0.6322791 -0.5785056 -0.32372695 -0.31536397 2.184626 1.1249843 1.8751276 -0.22396317 -0.45760274 -0.49385327 0.60596704 -0.6300056 -0.9796129 0.3544346 2.462539 -0.45517617 0.9311297 0.24260929 1.9932421 1.2090904 -1.8435212 -0.6955965 -1.1383508 -0.81724775 0.21521072 0.481371 1.5367777 1.8270326 -2.047575 -0.51710516 0.027282516 -0.03446628 2.1438417 0.27118215 -0.64842904 -1.2388391 0.9518173 0.8630547 1.9432635 0.15263419 -4.375791 0.32128498 0.042133942 -1.4927188 2.0399904 2.068633 -0.21311739 1.7018532 1.1330438 0.5839578 -1.8884773 1.3212773 2.709017 0.25983623 2.631925 -0.2351675 3.23934 0.8972045 -0.07149677 0.7674258 0.07413353 1.51777 3.1757848 -2.4578917 -0.7474036 3.5700102 -1.6694216 1.0685569 2.1727505 0.42682368 -3.110259 -0.5881862 -0.21074697 1.5894557 2.649891 2.52282 1.9713306 -0.47269273 -1.0013932 0.7650373 -2.597549 -0.3122516 0.7367395 -2.0013947 3.3554363 0.75782263 -2.2952936 0.39897728 1.1981485 1.8482164 1.3197331 -0.7199545 -0.50424784 -0.8589382 3.174735 1.42425 1.5306276 -0.3691617 -1.1248618 -0.06544882 -1.4591006 -0.36982533 0.5061544 0.010324687 0.7853191 -0.2449381 0.7787904 -0.19698529 1.4893779 2.8771265 0.6400882 -0.39468145 -1.2780111 1.1530355 1.6354549 -0.111077644 -1.1041691 -0.3745512 -2.0344799 -1.1421956 2.4158177 2.4783003 1.125729 0.5180111 -0.2731256 0.45377833 1.7307851 2.5221703 0.21127969 0.5071368 -0.42714787 -0.108025864 -0.23573133 -0.23338564 -0.62408805 1.6775926 2.6644578 0.41938818 -1.015301 -1.0772809 -0.67180836 1.7384026 -1.1860662 -1.7484776 -0.4621142 -0.0692041 -0.64496994 -0.36100262 -0.11210877 1.4609206 -0.49987507 0.79991806 -0.47534245 -0.7313389 1.4668593 -0.77816993 -0.6075308 -0.36954075 0.61545295 -0.64975524 -0.56945443 -0.7555984 1.9913917 -0.21264245 -0.4851666 0.18504114 0.04671079 -0.14539593 1.1260526 0.06922101 0.81941736 0.52118385 0.78428584 0.37337595 -0.05969426 -2.1359262 -0.5000608 0.19886357 -0.37004402 -0.45713884 0.15620644 -0.20939289 1.2753855 -0.93786836 1.072968 -0.67422223 1.2324331 -1.0302216 -0.14308605 1.6291353 1.314052 -1.6218265 2.3838103 1.6249115 0.40352875 -2.2453911 -0.0029540062 0.47079027 1.2179533 -1.6876645 -1.7563493 -0.4770033 1.8744322 -2.0287185 0.2573121 -0.46495885 0.45070344 0.45432734 1.4867066 -0.98869705 0.97124594 -1.2845839 0.47738367 -1.1154428 -1.0867798 1.2760077 1.8526343 1.1567907	Hydroxymethylphosphonate(1-) is an organophosphonate oxoanion that is the conjugate base of hydroxymethylphosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is a conjugate base of a hydroxymethylphosphonic acid.
248	-0.469114 -0.4580206 -0.93585426 -0.7376238 2.213108 -1.6060041 0.06602332 0.16006912 -1.735949 0.8850122 1.6781746 -2.7464058 0.56941533 3.5445275 0.61089754 -1.3397259 -0.91244096 -0.96728027 -5.190076 1.334639 -0.13830693 -3.3619092 -0.5555644 -0.9071199 -1.5803673 1.8562458 -0.6405116 2.9533367 -0.54549235 -3.6406305 -0.9207862 -1.5342519 0.17214921 1.2995462 0.9767348 3.2258098 -1.1221671 4.60861 1.2390336 2.6566 -1.6643351 0.09603009 -1.4530528 0.1376262 -3.4060984 1.3982465 2.1498532 -1.3221325 0.84923714 -0.3606722 1.3779706 -0.89374244 2.4229314 -0.33675635 2.3883023 -0.7245484 0.8053965 0.1154422 -0.3358552 -2.0765915 0.66538775 -2.2937171 2.0403266 1.8981688 -1.3918856 1.429795 0.57077414 0.123108216 0.39414 -2.166863 0.296391 1.2108045 -1.6486926 0.8835973 1.0698731 0.2472008 -2.9993522 0.14482462 0.57037926 2.4358435 -0.37664565 -0.16989964 -0.7923683 1.9969862 0.56347114 -1.0661703 0.3175429 0.6802696 1.7404625 0.4249485 -2.3686476 0.32559013 2.1483254 0.043842375 -0.7534646 1.7646267 1.0915861 0.4930446 0.09613861 0.5151974 0.3500104 -0.675074 0.19838141 -0.26616693 -3.2165937 0.38757646 -1.4658569 -2.0061786 1.65023 2.754741 -2.3458178 -0.6552909 -3.4063585 -1.3329525 1.5554843 2.921091 1.0148225 2.1972814 -0.13686648 1.2124025 1.9220214 -0.52964145 -0.92881286 0.30938444 -0.2832516 -6.073571 3.3100348 4.0046716 -0.8164237 1.8487757 1.5056568 -1.4133878 -1.6746044 -0.18151842 0.7647823 2.1330268 0.56508166 0.13249375 4.9171033 0.5647011 -1.8242469 1.3552854 0.60289323 1.0067207 3.8238156 -3.1134958 -0.25259867 1.8287858 -1.8213365 0.20022307 1.1445532 -1.2175285 -5.3499274 0.96816254 -1.0104034 1.7745326 0.41996002 1.8201109 4.045425 -0.41837835 -1.8331788 3.3511372 -1.0094206 -2.2388759 1.5690204 -1.5740136 1.166437 3.799874 0.20177238 1.6746283 2.381435 3.4731936 1.4836624 2.6102915 0.7486961 0.6582771 5.846644 1.3602521 -2.3591018 -2.1347754 1.7801857 -0.06723659 -2.436729 -3.4104865 2.6566844 0.78575677 -4.7529917 1.268259 -0.6183952 1.3143206 5.0082865 3.3881607 0.40539032 -1.9802499 0.3076901 -0.068957075 0.44152892 2.3779585 1.4342335 -0.09888461 -1.5339069 -0.3786746 -0.22683233 -0.4184391 0.71857303 0.379364 0.9815323 -0.63972026 1.9669445 0.718222 -0.48298162 0.94166183 -0.37928843 -1.0930899 0.607629 0.74443185 -1.1739882 0.9417392 2.3790402 -0.70578563 -0.25232926 2.2420328 -1.6588962 0.4311688 -2.3036747 -1.4727912 -1.394271 0.95137316 0.36591846 0.25947878 3.0265472 1.3536872 -1.343575 -2.0125113 1.5503466 0.6751114 1.3922616 -0.23891643 -2.4903183 -0.4885984 -0.95790803 0.8778443 0.35302153 0.20080402 0.5167227 -1.1604518 -0.430476 0.89228314 -0.8174723 -0.44478533 0.51874804 2.8489606 -0.15039104 0.584229 -0.042697594 -0.48764724 1.7986269 0.12857908 -0.80436826 -2.216489 1.5917892 -2.236661 -1.3095665 -1.7607379 1.6095997 1.241385 1.8029932 -2.1275291 1.5701228 -0.16707733 -1.8887478 0.5084896 2.6758754 2.8811197 1.3962833 0.1562794 -0.48554218 0.25941107 -0.6040671 -2.7705762 -1.5129683 -0.5130672 0.25890315 0.70612615 0.55672383 0.017893858 2.1004186 0.17877053 0.70047337 -0.3831101 3.9499853 0.7519176 1.858815 -1.7358311 0.79308087 -3.3595946 -1.7012719 2.7481062 2.5248735 1.8156128	N,N,N-trimethylglycinium is a quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and carboxymethyl. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine betaine.
96118	-5.2438183 2.5968919 -0.9968952 -1.326545 -0.5496748 -7.7096534 -8.549817 -0.4720217 -0.5822749 0.7037241 10.9317665 -10.930903 -0.5105556 17.674574 7.923689 -1.2451757 4.6769743 -0.07905027 -13.866051 8.598273 -2.896195 -3.047547 1.6502106 -5.7093005 -0.9785656 -1.5647111 -3.98131 9.976383 -2.7903209 -2.5620804 2.7960167 -1.3376517 5.616836 5.387956 1.2752321 5.617216 -0.17108881 2.2257266 2.6174383 -2.7603657 0.21613038 5.073128 -3.4232965 -8.528678 4.7727485 -7.5417466 9.322366 -7.8107834 3.7293372 6.0152097 7.6998653 -3.435903 3.847816 5.0258174 -0.21018916 1.7781472 -4.7250447 -5.5563 -6.2867317 -2.4669652 -4.2973723 -2.590696 -5.2188754 4.6813993 0.7729272 -3.2749724 1.2016648 1.1011763 0.84200567 5.1665316 2.4966786 -1.347714 -0.9475775 2.8067954 -2.6928344 -2.7189798 -10.058781 13.405546 7.8642635 9.492172 -1.1405978 -5.8956137 0.3488549 -0.11635075 2.042169 -1.2226832 -3.0284877 -4.739322 12.949136 -3.9826171 -3.9372358 -6.722604 2.1695695 -0.4882213 4.418383 1.6840632 2.7537587 0.38261113 -1.0940979 -0.46042538 -1.6702895 -8.604206 -6.7181296 -3.4701407 3.3479493 4.7304754 1.2369248 -9.917426 3.136674 2.6555877 -4.874927 -2.7021036 -6.2902775 -1.2679597 8.462154 -2.8435018 1.957111 -0.36807624 2.7963467 4.3247814 5.404055 0.47246188 -3.1832252 -1.3620428 9.020704 -9.611361 7.2542515 5.0766196 -7.065459 2.5099847 4.1399364 2.2143202 -9.214354 3.6315112 10.606431 5.73023 -1.6268694 -2.0187662 2.4654863 8.575138 -4.575481 -2.651789 -3.9887106 4.3381233 11.813518 -7.474961 -1.0400819 0.6243431 -5.692452 1.4843689 9.138651 -3.3199255 -14.92639 3.8605938 -4.5412173 3.8720367 5.872925 0.30470073 3.0117962 -9.430974 -5.879657 0.66105056 -2.8047264 -3.0223465 13.719085 -4.532041 11.03024 8.845172 -4.6475487 -2.9637816 3.9518776 3.2831697 5.5367074 -2.1069505 3.3262968 -2.6260834 5.7823553 2.5444353 -5.5160522 1.0055127 5.4720664 -0.3017813 -7.2129793 -4.019014 4.4514027 -3.114306 -8.293576 4.824041 0.6050358 1.265303 3.2702546 -3.3321085 1.461479 -1.0941848 -5.4001155 -1.8013022 2.4225395 -3.6361618 -0.79831463 -1.3964299 2.2469835 -6.621629 1.8271499 3.3817296 0.6787819 0.5608042 -2.7377148 -0.89492375 4.847714 3.3266277 -4.576941 5.743262 0.9176571 0.037396878 4.5356507 3.1287081 -1.0430585 7.9048734 -0.77110004 -2.9289575 4.239815 -10.573105 -6.628883 -2.4585366 -7.242738 -1.6548287 10.573762 -3.4356115 2.2268796 -5.2205877 4.126668 12.283452 1.0590392 -4.728598 -2.69947 0.13272905 -2.2872798 0.5269929 -1.4075522 -1.5200334 0.14196187 -5.9913316 -4.273974 -1.8236526 1.115259 -2.0855882 6.2292857 -0.97192603 -3.905451 0.8943871 -1.9818833 5.028109 8.403204 -1.23015 -4.2683063 -0.84577686 2.0495334 -5.7222743 1.7477919 -7.683405 -2.2377865 -5.439468 -5.8909826 6.075867 -6.9288926 -0.35226244 -4.2571363 0.9575807 -0.16707502 5.920153 4.4185247 -5.4863863 1.0649694 9.959132 12.194174 -2.8550792 6.1144624 5.702806 4.1512136 -1.4758317 -11.542131 -8.076704 -9.777194 9.628232 6.7065 -3.8076818 6.025116 0.17348808 7.132033 0.057017684 0.9368236 1.4999814 9.831591 -4.5656176 3.7902608 -3.4782803 -1.353154 -1.0967668 1.5027411 8.131729	4',5,6,7-tetramethoxyflavone is a tetramethoxyflavone that is the tetra-O-methyl derivative of scutellarein. It has a role as an antimutagen and a plant metabolite. It derives from a scutellarein.
4615422	-0.87745297 1.9337972 -1.3186227 -1.8015622 0.944043 -5.0053344 -3.2919712 2.9107177 -1.0311233 1.5294408 4.4252243 -3.9442086 0.31056365 5.0209713 3.2271762 -3.0585215 -0.5378719 -0.464176 -6.2085285 3.0578418 -4.2101164 -1.7624296 -0.0742164 -3.858912 0.30793902 -1.4558105 -0.25883758 4.0521283 -4.2813926 -1.5564139 -1.5298078 -0.8632147 0.6889664 3.0182686 -0.4059586 2.8727486 0.058071792 2.2461927 -1.0418708 -1.2661582 -0.5059538 1.5872005 2.1862063 -0.92474616 -1.7479342 -1.6666558 5.3477864 -2.8587856 -1.3591974 3.3954294 3.7393398 0.38619658 3.243086 2.615567 -1.6373982 0.5350946 -3.421903 -2.388765 -3.0600524 -0.3972548 0.2236167 0.20313342 -1.8057284 -0.61064136 -2.401319 1.2794392 -0.00044459105 0.076117635 0.21515024 1.1597687 1.4338752 -0.22211668 0.072534196 0.24337387 -2.2250302 -1.9780965 -4.450188 4.296592 4.670573 4.697486 2.1161509 -2.3614154 0.096206546 -0.6906937 -1.2939372 -0.7868968 -1.1491284 0.43194926 4.277037 -0.6536598 -1.149367 -2.6094398 -1.7310882 1.3207949 0.6489619 0.9700903 3.9156976 -0.9289979 -3.3013568 1.424629 -3.5211225 -1.5407383 -3.8750489 0.3134302 1.5982617 0.7567616 -0.71389055 -4.829741 1.6250085 0.64555514 -4.877234 -1.366845 -0.9440729 -2.163667 3.2802563 -0.45706987 2.8179483 0.47029066 -0.8026731 4.4575686 2.2071838 -0.5335178 -3.162802 -3.48435 4.15316 -3.3980007 3.6467922 1.0289631 0.722869 0.9072061 2.7624583 -0.39937508 -2.3440158 1.1006575 1.6712146 1.7232475 1.6319287 -2.5623171 0.7973199 3.0086849 -2.596713 0.14300711 -1.4405389 0.24794728 7.0438323 -2.4870033 -1.0479898 1.7998959 -1.8761176 0.4037313 4.7909203 -3.480922 -3.5071697 -1.1855363 0.06581438 0.46880877 1.3930205 -0.44425017 0.6971008 -2.511983 -0.6153405 -0.04211697 -3.0468993 0.74665606 3.0705051 -2.0296698 4.3169403 1.8724635 -2.961239 -1.5935979 2.4728987 0.52001995 3.322146 -0.57839346 0.7831825 -1.4107401 3.7239096 2.2352812 -1.700045 -0.32336408 2.9427278 3.5420504 -3.2029498 -0.39607856 1.1277294 1.0197443 -2.8122864 1.615334 -0.42848888 0.840324 4.0368776 0.97815883 0.69111556 0.37734124 -3.0785236 -3.0946617 1.9834421 -0.18077606 -1.046117 -0.8411876 -1.3909523 -6.7028127 2.598631 2.8483517 0.7993334 1.8099809 -0.67609847 -0.37543872 3.7713566 3.764477 -2.671853 2.5559168 -0.6052309 1.498106 2.0599716 0.58898294 -0.9816018 0.61330724 -1.180006 -2.0524101 -0.26809952 -4.180501 -5.1219807 -0.66753256 -2.8334758 -1.5583901 4.024514 0.27263865 1.6219543 -1.0898199 1.2648644 6.985011 1.3117769 -0.9898453 -0.9521723 -0.32646927 0.04075124 0.2641128 -0.8701298 -0.90028584 0.84024155 -2.2475586 -0.8557416 -0.49539346 -1.1848271 -0.6928376 4.1061463 -0.98878574 -2.4517298 0.76005197 -1.0922593 3.6195793 2.8953595 -1.009126 -3.8470528 -0.35101616 0.94699866 -2.5944328 0.6054375 -3.0582623 0.1438329 -1.4560848 -1.1477975 2.1372187 -3.0923972 -1.5829613 -1.7142105 1.9398059 -0.4889706 3.8798423 1.4814312 -1.8692214 0.33942297 5.8743668 6.420398 -2.7389433 2.8579996 1.8600872 2.531994 -1.1389849 -4.659932 -4.5362105 -3.969681 4.6600347 4.263007 -3.417284 3.8376665 -0.81507456 4.485871 0.8267417 3.4972203 -0.0936493 4.86634 -1.7712684 0.50634617 -2.5496144 -0.28187108 0.5624678 2.0451305 2.3687315	P-cresol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of p-cresol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It is a conjugate base of a p-cresol sulfate.
86289716	7.368294 16.617613 6.6471176 -12.217837 4.038961 -21.578209 -3.315938 12.717787 -1.0328238 7.9294567 12.681887 -15.932463 -3.2764432 -0.9438915 -1.7543945 -8.771959 0.35926938 7.0099516 -27.716887 5.316969 -16.10142 -14.280287 -5.419119 -22.832182 -12.001939 13.777896 1.1787789 17.167463 -10.598223 -12.467934 0.85527337 -9.208384 -1.5214319 14.260418 21.793598 9.298589 -8.362235 28.73606 -3.176885 12.067684 -13.34795 -12.416347 -4.1162663 -8.454853 -20.738148 1.0880448 -2.492364 7.7753496 -3.8784583 17.244377 21.608543 4.2160153 15.836682 9.871045 19.06665 -13.435313 1.2213864 -0.32852715 -6.2515984 -7.1609306 1.073937 -22.78758 3.3906832 24.841244 7.8469634 2.7194564 2.183588 -0.7989698 8.612458 -6.6306443 -0.45134628 1.1386789 -15.86705 13.052851 -3.7538724 -1.1448367 -13.571692 15.076096 2.8092308 4.7505813 -14.54639 -9.893453 -2.8865771 10.201902 4.2839665 -0.59262073 14.581066 10.272131 25.08101 -11.621113 3.8301048 9.626808 9.408603 -1.5516258 -2.696712 -2.0020194 14.092484 -1.3487272 13.060898 10.438342 16.339857 9.856776 -15.54621 -2.4854608 -14.034744 6.84883 3.9859018 0.16694064 8.379592 19.590538 -13.869741 9.306371 -12.029274 -1.5266556 11.693874 -1.7809157 -4.9615445 5.6814437 17.190075 16.94084 26.752008 5.5070124 -23.428823 -2.9384131 9.674076 -34.66626 22.205502 24.646564 -0.8958225 17.66227 20.15506 -8.535128 -13.49583 15.585012 24.601301 -0.7770586 14.492721 3.0982327 30.506704 7.0567822 -13.02734 1.2412502 -0.3591385 9.712034 31.20934 -29.415182 -9.613242 29.033588 -19.998524 4.253577 13.565199 4.2349763 -18.887741 2.502779 -8.414096 10.476283 21.840626 25.10265 34.845943 -4.5191116 -25.410206 6.353205 -17.240393 -12.953092 15.449377 -2.8167412 25.372484 18.387833 -18.563133 12.209413 15.290578 23.183578 1.3567829 -0.088269964 -5.5561366 -2.4508872 30.508307 14.337443 -16.670128 -21.59063 -3.037534 4.3645973 -13.556282 1.2688249 11.340629 4.7291107 0.20526257 -1.5502529 10.436795 13.400802 7.0791235 28.246904 -1.2059678 1.3668997 -3.8873937 3.4864306 4.7406034 12.262319 4.267003 2.8463438 -16.145811 -4.379407 10.770494 15.071041 7.8231606 -8.90687 1.3398471 3.378582 4.0960646 10.912099 -7.260928 -3.9120097 4.1359973 -14.829369 -4.3793297 1.6060586 -12.635411 -1.1561074 22.75298 -7.0570927 -8.848826 6.151358 -10.608165 13.284414 -32.062992 -4.249543 -11.663917 1.13809 -9.308419 11.497959 1.6880279 8.1476965 -9.39811 -8.21991 1.1604408 1.4625942 28.832006 -2.320894 -11.876668 -0.34999657 -1.3255644 -4.624042 5.2813888 -7.1405864 13.208779 5.1699705 3.919101 -5.7566166 -4.7763357 10.007925 11.360778 -1.5823396 -4.362965 3.9805026 6.4435816 1.4949262 8.314521 -21.786041 -13.082734 -3.9423504 0.83361727 -11.026383 2.735913 -9.056168 14.7049465 -3.2217348 1.5822952 -9.534664 16.353079 -7.7905087 -8.599532 -2.8950195 7.0512676 0.77275026 12.087132 27.124485 -7.558524 -17.70281 15.39295 -2.198198 -2.7416134 -7.7971888 -9.0806465 -5.30676 19.842218 1.4520347 2.8454046 -8.872047 12.739012 8.215174 17.818695 2.0992637 18.972282 -2.9047973 9.415538 -19.32197 4.8567333 -0.9713967 12.116835 12.530281	1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-) is an anionic phospholipid arising from deprotonation of all three free phosphate OH groups of 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate); major species at pH 7. It is a conjugate base of a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate).
10238	0.4653347 10.801675 0.5641564 -0.42563248 4.663619 -17.474888 -5.095267 7.070158 8.585333 5.7496195 6.2881303 -10.8480425 -5.0839534 11.148878 6.550426 -2.8080125 2.423137 -2.8131182 -21.35954 8.493395 -9.767314 -7.660235 -11.927845 -3.9012606 -8.1057205 -0.09901001 -3.1259983 6.8101835 -1.289715 -7.243144 1.5472668 2.776349 2.7224162 5.775658 11.810082 1.1153008 0.06526208 8.25529 2.9984906 -5.3322 -6.9872155 2.9280972 -1.8580543 -0.8027885 -7.7854543 -0.30570292 4.2098413 0.36270055 0.10401668 8.249088 7.9276843 -1.7200786 6.747641 5.447731 7.0889616 -0.8927425 -3.2339435 -0.72490746 -5.6669097 -6.4010124 1.796113 -4.264744 3.7786736 3.6571658 -7.2933083 0.1551844 1.6398371 1.9591366 1.6602355 1.9305323 1.2799003 0.40915126 -7.764601 2.2463536 -1.37433 -0.040267795 -10.658453 9.9521475 3.872639 5.4941626 -1.130912 -5.423739 0.63716173 5.2332277 -0.93589485 0.01094231 6.4866757 2.851761 6.767537 -6.8969083 -2.310975 -4.1843834 1.0859772 -0.54859155 -2.498694 -1.1368743 8.228382 -2.041524 0.03650547 -0.7140178 1.072551 1.8491957 -9.958759 1.5673025 4.593514 -0.91500646 3.0504034 -1.0715555 3.1269743 7.5055323 -9.715443 0.5508974 -0.95154333 -4.2621303 11.242219 -2.901332 -0.069694735 2.474508 9.533307 8.13244 10.498255 -1.0241128 -16.321146 -2.5379093 8.332981 -9.405841 17.708448 4.877241 -3.8898327 8.741527 2.7217205 2.2035918 -8.990501 11.473854 16.922825 2.2612898 6.7165575 -3.0484622 11.480673 10.96838 -0.5304284 -2.4875278 3.540752 5.73142 15.999525 -5.648669 -5.666839 14.693554 -12.338296 1.010101 11.46907 -1.3462744 -12.103849 -0.8556617 -2.9295192 3.958659 12.454224 8.05592 11.283308 -5.1258564 -5.0166025 -0.76892304 -13.358452 -1.638102 2.9809294 -7.9501147 21.139706 4.3454175 -5.0465193 -2.4990942 5.6218257 1.4834192 10.5092535 -5.686573 1.8013276 -0.5954422 8.185446 2.3623729 3.7740924 2.4664042 -3.4900265 2.0961967 -2.1245718 -3.9531035 8.821419 -0.89545655 0.44452804 -3.4741652 0.32576042 -4.5137935 11.846423 2.4944541 1.7715081 0.56539804 -3.1889706 2.0436869 -0.5398755 -4.32833 -2.0852604 -1.9584756 -0.49989033 -6.547861 7.9263864 9.755903 4.165332 3.9197905 0.46178606 -4.9253993 6.411982 8.608737 1.2178035 3.1456711 -2.130872 6.8561735 -0.6615295 8.455247 2.4426472 4.7975616 1.6536611 -3.9108002 -2.8189301 -13.281053 -5.2697854 3.569914 -5.056119 -8.927914 -2.5783591 -2.0643654 5.035786 -3.3694634 -0.67937636 7.7826033 0.32183376 1.0829568 -2.1320117 1.1831353 9.333542 -0.43010405 -4.58369 -4.05896 0.64709103 -5.9067864 -4.434692 -0.3567551 4.918873 0.1625213 2.6724365 -6.002454 -1.8035127 -3.9085782 4.246548 5.707781 3.7449636 0.56171525 0.16945893 7.20952 -1.4881676 -13.598 -4.176557 -1.9674678 -4.2453933 -3.3626335 0.90665424 3.45967 0.5611359 -4.6261764 2.075228 3.2618148 0.17853998 2.0492427 1.349051 3.4107563 4.363095 -0.061771393 15.122059 3.1509206 2.8956964 -6.680706 1.3606791 2.2118442 1.5930483 -5.73085 -1.6554707 1.6901206 6.4230976 -10.459933 0.48284298 -5.921265 5.426784 -2.9330184 6.1025405 -3.908586 9.784643 -4.6915073 1.2181902 -7.301856 -3.1719005 1.6288345 2.3737593 2.7988904	5'-adenylyl sulfate is an adenosine 5'-phosphate having a sulfo group attached to one the phosphate OH groups. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an adenosine 5'-phosphate, an acyl monophosphate and an acyl sulfate. It is a conjugate acid of a 5'-adenylyl sulfate(2-).
53975001	6.084426 5.7365413 -2.9541206 -4.1172585 -4.9985547 -8.354528 -6.848889 -0.09783292 -0.26915324 10.570057 7.395369 -8.890257 -0.9120644 11.757637 2.4172566 0.59626186 8.526575 -3.0796542 -10.253758 6.826299 -10.138848 -9.037984 -10.299964 -3.2497356 -11.333124 3.7505708 2.1273713 18.383133 -2.147197 -6.901147 1.2087402 1.8906972 -2.9727974 6.9608855 13.784714 1.96755 -2.4641974 4.5902085 -7.672112 2.2100186 -4.760628 -0.29605883 11.137187 0.031038478 -2.8361292 -3.8525076 4.280767 -2.1494617 -2.7827 7.1512337 7.1785297 -3.5130897 6.871723 -1.8465755 3.5782194 5.4917164 1.4873575 6.544986 -0.95162684 -0.6319343 5.9994454 -9.871287 -2.724293 12.395397 -4.005533 -1.2137471 3.4064004 5.085802 3.124029 -5.33204 -4.194394 3.8740904 -6.434965 -0.54069424 3.8045335 -5.8395247 -3.331551 10.367221 4.221668 5.8330803 -4.983295 -1.2474096 -0.37619534 9.458761 3.547256 -8.895911 5.5521083 -4.739538 15.54487 -5.9904575 4.0726137 -1.7113506 -2.4231825 2.1207852 -2.821909 6.1962028 -2.5656881 1.2463248 -4.7246714 -0.13507684 1.3508117 -8.363744 -9.631552 0.08925915 4.540526 4.696597 -9.282252 -6.409165 -5.533182 8.165474 -10.884061 1.6271399 2.4028451 0.071000904 5.985757 -6.201564 -1.2842389 1.1019061 6.720872 9.948269 5.7976484 4.279397 -3.621066 -1.8905493 7.3656745 -13.238626 11.619953 7.067826 -6.5844254 7.7590065 7.701974 0.9397864 -9.914446 1.6824194 7.8574796 0.8313971 5.6412807 4.1282105 10.393068 6.267032 -7.3122315 1.4064579 1.4885273 6.726795 1.5356015 -8.180258 -6.061796 5.904182 -6.0010157 0.18857038 -3.8702707 -4.350175 -7.6509824 3.7529607 5.669248 -3.3472142 5.791731 5.5892816 7.430266 -2.85425 -7.8259883 3.7460883 -6.2308073 -6.3216105 -10.455885 -2.3057253 7.5340743 2.3399756 -4.6927557 -2.6334505 -1.8866222 6.5008993 0.03716047 2.3593976 -3.522638 -3.8454208 1.6638945 10.161005 -5.1299973 -1.7542081 -1.8013636 7.582269 -7.724281 -0.7487901 7.193038 1.3266461 -1.785086 -0.30781925 4.598425 5.7122593 7.855663 9.678282 5.502345 -7.501489 2.1687274 2.530868 7.367426 1.3855872 3.6356235 4.1260333 3.7468193 -0.30684343 8.048317 8.207018 5.823078 5.649282 3.0774283 -0.851386 3.2918139 5.434702 -0.20456952 -2.5157428 -5.5523815 -7.357119 0.70903325 2.760479 1.7948296 -4.036295 -0.5553859 -0.9903161 4.2832203 -5.3333683 -4.6311035 0.9632213 -1.0285194 -6.6344824 -5.5475383 1.2771548 -2.0925817 8.866156 -0.83068943 -1.1278917 4.8630443 -2.1141834 4.670658 2.3620558 4.9981947 -0.014671564 -0.21082197 -9.138676 -7.760814 -1.6307626 -2.1097696 1.2047625 -4.428212 1.4515395 -2.1099381 4.5070314 -3.1857429 -4.586508 3.7904623 1.5510457 -1.3197379 4.842048 -0.16072774 6.8130684 6.9698877 -4.228665 0.5392588 4.066865 -6.0897856 1.8791502 -5.589475 -0.81391996 -5.0002713 -2.5820522 3.7655573 -2.83908 6.425461 -1.337199 -2.7414417 -3.6111858 -5.7189927 6.747353 8.3765545 -1.2573552 -0.458875 -1.2725081 0.033275276 -7.983549 -11.671025 -2.2487342 -0.10958621 2.3630674 3.458214 -7.501771 -12.630174 -1.6763487 10.946412 5.85852 3.1623814 0.08442219 12.752284 -1.638507 -5.094612 -12.03119 0.8525651 -2.805728 1.9368458 4.6764174	3beta-hydroxycholest-5-en-26-al is a 26-oxo steroid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a cholestanoid, a 26-oxo steroid, a 3beta-sterol, an oxysterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
136323	0.9114622 2.226695 -1.7957746 0.8944981 -1.1746881 -1.6117909 -2.9812129 0.4351442 -1.1179501 4.847878 1.0247637 -0.75244504 0.6782879 3.5780308 2.288183 -0.6533752 1.7137737 -0.6084579 -2.5695944 1.89315 -2.5997436 -2.3422627 -1.8339213 -0.10290548 0.14501931 0.14560948 -1.1580601 2.2039788 0.7716273 -2.003842 -0.74747384 -0.91498214 -0.19987771 0.72476786 0.84879106 -0.19724184 0.1263518 1.6636608 -0.06965388 -0.56926966 0.013299815 0.6496124 3.2765498 -1.790651 0.44667685 -2.1393285 0.9118451 -1.8077683 -1.13049 1.1515765 3.1515114 -1.1281233 2.980602 0.6731008 0.6327575 1.2026317 -0.48673928 -0.5514933 -0.52565163 0.46508288 2.67559 -1.1234392 -1.4887464 1.2131114 0.06206189 0.5051158 0.08910459 1.5136397 -0.16011874 -0.5644741 0.085340634 1.2895398 -1.7886587 -0.4369997 0.34659967 -0.9575901 -0.74806213 1.5988398 0.8670217 2.1642375 -0.10302994 -0.5438074 1.1372354 1.2518085 0.5945399 -1.5108358 1.0220007 -1.4828583 2.0575573 -0.8727254 -0.036915965 0.30016553 0.2831002 0.27049088 -0.31636387 0.17961569 -1.09494 -0.41301286 -2.3492906 -0.81954944 -1.0206636 -1.6173939 -1.4185427 -0.34564525 2.1240687 -0.43148416 0.4031607 -1.8002857 -0.19182952 0.273643 -0.8960434 -1.1514751 -1.3502948 0.86420244 1.3541257 0.13016269 1.1566782 -1.2890667 1.384988 0.055144846 0.77992606 -0.70074147 -1.6321539 -0.6986554 1.7364334 -1.7931272 0.40909633 0.2288687 -0.7521446 0.7462609 2.080862 0.24431343 -2.3469782 -0.49556598 1.7669153 1.4028718 0.51130563 -0.06518027 -0.3577005 1.23926 0.1878196 -0.4939323 0.51018625 1.6134685 2.4786413 -0.4506506 -0.60680246 -0.32930556 -1.5402261 0.11340371 1.7645769 -2.9043746 -3.1836295 1.6062942 -1.0240197 -0.10883848 0.6793183 1.0575094 -0.3107677 -1.1521132 0.65917456 0.31336358 -0.797793 -0.72902995 1.7861015 -0.60813916 1.7224193 0.83694303 -2.1010163 -0.4886329 -0.72478426 0.37238848 0.9255725 -0.123843744 2.6515055 -1.4795823 0.7695926 -0.84163374 0.072340995 1.4908671 1.88956 1.7941669 -0.6029831 -2.0936525 1.8006251 -1.3917445 -5.369623 1.4904616 0.11926398 0.5676642 2.3269608 -0.1907596 -0.6924277 0.18521182 -1.4093173 0.15984797 2.9179535 1.0202224 0.9018959 1.0379179 -0.5732331 -4.261635 0.62019 1.0962081 -0.4561252 -0.001470536 0.8149876 -2.0808372 1.221265 0.25705928 -0.3237868 3.0643625 0.5707656 -1.3073716 1.0236698 -0.22908151 -1.2293261 0.2799066 0.66796994 -2.1002767 1.1661664 -1.9297214 -0.2619253 -0.3887171 -2.4345543 -0.8015177 -0.21569492 -0.32714197 0.64349043 0.007527888 1.2690343 3.0363915 2.3782284 -2.2147083 -0.2323348 0.36156195 1.1405959 -0.57586217 -0.33725634 -3.0123563 -0.55649924 -1.1071124 -1.2642055 -0.21201232 -2.0971904 -1.37724 0.19093302 -0.7542206 -2.3522816 -2.030792 0.49632978 2.0057888 0.5213883 1.0186095 1.7135241 0.9752265 1.9913514 -1.047076 -0.049987055 -1.1180701 -1.6324402 0.7614963 -3.1206515 -0.8161579 -3.0892694 -1.3313696 0.51025033 -2.1849334 -0.43614513 1.3956889 -0.78939044 0.6613914 -1.1274476 0.5379988 0.80308974 -2.388356 1.7108171 2.8490112 0.88505733 -1.183313 -1.9358201 -2.0203893 -0.81949776 2.6095476 1.0367227 -1.5441564 -1.2521174 0.7002154 0.37131256 0.9587366 -1.8099008 0.24651651 2.296607 0.698111 0.0927046 -0.59739476 2.2234185 -0.61699736 -1.4547416 2.5521793	Fulvene is an organic cyclic compound that consists of cyclopentadiene bearing a methylene substituent. The parent of the class of fulvenes.
135960043	4.5602217 8.366595 -3.4168055 -1.2931155 -2.535067 -2.3673034 -8.085733 1.3581998 -2.8482382 4.6333456 4.1581974 -3.190278 0.5465966 12.156449 1.977975 0.8059159 9.290795 1.8590403 -9.004981 7.489271 -6.39172 -3.0984688 -7.403416 -2.8000793 -7.3817406 0.9460888 -1.4463243 12.321829 -0.728107 -4.1945667 2.1149626 1.2492648 2.3804455 6.8580966 10.8663645 -0.9873823 2.0420716 2.4510357 -1.2743247 -2.8137653 -5.6627197 4.0500584 8.746358 -3.281509 -0.8555641 -4.856085 7.106072 -4.0417957 -3.1462495 3.4313445 6.8773885 -4.3849487 3.7083194 -0.36984944 0.33163226 3.9718616 -2.0420008 0.6965753 -7.0904565 0.7090613 3.19172 -3.8600008 -2.7580042 10.099973 -1.814628 0.7839948 -1.9970315 5.032201 2.5814598 -3.2904537 -4.3525467 5.3871555 -3.227216 -2.6821601 2.7550745 -2.1200163 -4.9533854 13.261394 5.804296 9.211249 -4.024552 -3.1446505 2.549815 7.802357 1.0613106 -5.616235 4.257073 -6.532441 14.369584 -7.071076 -1.2413061 -5.1990404 -2.564435 2.4024236 -2.5741928 7.5071125 -3.2650807 -1.4685149 -4.44198 -2.067936 -0.18633929 -10.901285 -8.61398 -2.3452582 10.2442665 2.9721098 -1.923917 -8.024426 -5.3993535 7.4975724 -2.9810464 -1.8735971 0.93539596 -1.6229823 11.277304 -7.2495966 3.4900744 -0.21945992 6.538003 7.8991103 0.21281344 1.9098272 -7.886004 -2.1112006 10.443469 -12.379982 12.1203375 2.8640602 -0.10118289 7.8399243 5.892996 2.754019 -14.895729 8.485264 14.141528 3.4456363 3.5031278 -1.4827294 5.3088694 11.469517 -1.5769286 -0.78765094 0.53985494 6.81492 4.9328685 -3.067842 -6.392988 9.590772 -6.56777 3.9364054 1.9239204 0.8184123 -12.190026 1.7817013 -0.89189154 -3.8777702 6.992556 2.4229252 4.7499976 -9.853741 -5.3263974 -0.09042712 -10.2028885 -3.5062401 -3.14818 -7.3240047 13.373941 6.5992007 -4.108393 -2.9334836 -3.591958 -0.81314415 4.949687 -1.4663929 0.055584624 -3.161005 -2.7147288 4.23826 -2.8576472 3.1249685 4.547076 -0.38845965 -5.626377 0.29622042 6.6855016 -4.307873 -3.6760368 1.9948142 -2.297674 0.4779021 10.8987 3.1244853 3.5315192 -4.0738754 -2.6108131 0.70383316 4.8653784 -3.1974764 0.89450604 3.0186841 7.6838365 -5.2160525 5.240526 8.097983 3.9027853 7.110971 2.2772655 -0.6501275 2.6681767 9.269596 2.1063378 2.8956263 -0.59246475 -1.0987232 7.839152 3.2754982 0.5418781 -2.2444167 -2.8196633 0.89797884 7.0996065 -12.127464 -4.073225 -4.2802477 -5.3760405 -4.330302 -0.041796908 -4.493116 1.7300754 -0.2677603 -3.103277 1.643212 6.1123657 -0.40654916 -0.08480998 2.7111125 0.7993852 3.166292 1.2438204 -4.501755 -1.8492429 -8.129813 -8.610557 2.0064914 -4.811478 -2.9034963 5.365467 1.850473 -4.3256993 -2.6586695 4.7414613 3.3654583 4.9303527 1.6354339 -1.8703415 6.761683 5.000322 -8.896485 -0.029023848 -4.9196754 -9.035368 2.2350662 -8.678399 2.8004966 -9.782184 -4.148123 -2.5617988 -2.5978284 6.5205646 6.23733 0.7400627 -1.192758 -1.0521042 7.5930095 11.280644 -7.507303 0.103361115 -0.22066587 -4.160388 -5.8322983 -9.205341 -9.421187 -5.648894 6.8067265 2.2817159 -10.349665 -5.18772 -4.4833612 7.7346187 0.5586361 0.9669313 -1.82128 11.099454 -0.7238441 -0.75519615 -9.406081 1.4823138 -2.370131 -2.2188668 6.71964	Marineosin B is a macrocycle isolated from a marine sediment-derived actinomycete, Streptomyces sp. A stereoisomer of marineosin A, it exhibits cytotoxicity against colon tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is an azaspiro compound, an ether, a macrocycle, an oxaspiro compound and a member of pyrroles.
86289673	9.8989525 17.71777 7.0268292 -14.080345 2.883776 -14.747817 -7.2748623 13.817135 -7.8541174 10.275984 18.30723 -13.989968 3.675007 -4.092109 -1.8184851 -10.260666 0.7624177 13.198679 -22.999474 1.696198 -13.10433 -8.80661 -2.3724976 -23.957354 -11.402587 13.22383 0.6356536 20.406893 -14.0872135 -14.245828 0.03728023 -10.668909 -5.308188 12.623222 20.40502 13.153508 -6.254842 27.92986 -4.8381734 11.490615 -6.5424056 -15.190012 -4.0481443 -10.258776 -21.685398 3.4450922 -0.7503065 5.9563894 -4.3009396 9.372327 21.091291 7.237947 15.013827 11.839493 13.389485 -16.314524 1.6462147 -3.0301619 -4.531097 -9.510945 -0.61682385 -22.668446 3.4225297 26.751358 11.200643 2.3799784 3.448683 -5.1610928 13.375188 -5.598908 1.3485388 0.6112304 -14.080571 11.358334 -5.4655085 3.5287337 -9.23928 14.291213 5.9667487 5.6732707 -12.724437 -4.735763 0.63657546 12.202603 2.50263 -1.0422626 11.05445 10.419087 27.178837 -13.836778 3.6856053 10.593717 14.058143 -4.661913 -4.002575 -0.052087665 9.9586935 -2.2448714 13.818582 12.779488 14.349268 10.430154 -12.322494 -3.4211357 -20.601374 6.5454555 3.1205184 -1.6231912 9.275672 20.577408 -11.798699 5.167022 -19.72685 -3.0493443 6.065112 3.7704155 -8.96893 5.317338 15.0633 16.952694 28.270056 4.8955245 -15.880292 -0.69670504 12.439383 -35.52114 20.43246 27.852901 1.1848564 19.243206 23.610968 -12.644912 -11.52785 11.218014 19.647024 -5.3259635 11.152255 5.5505753 29.970686 4.0775237 -11.429417 -0.09840858 -1.3594996 10.882671 26.012337 -34.160572 -6.125639 27.270964 -19.850115 2.5664692 7.5288024 1.9734986 -19.956453 2.653867 -7.939064 8.973589 13.231688 25.95428 33.28232 -4.4385114 -24.023258 7.2113 -13.958753 -15.391 17.588041 -1.9091834 15.177507 18.532019 -16.329214 15.366314 12.144571 20.662416 -0.8216852 0.5258648 -6.466305 -2.794268 31.889847 11.391747 -16.469238 -23.86524 0.9788242 4.796252 -11.284959 1.3495084 13.443166 8.598553 -2.4477897 1.3716754 11.647137 16.120684 4.002569 30.930246 -2.6894753 -2.0515006 -2.1568446 3.095325 7.2747827 11.869545 5.1746697 3.421287 -17.526112 -2.444756 9.899804 10.444129 7.07757 -10.479843 1.6108813 0.035630774 4.52751 5.791507 -9.397149 -2.3320951 8.608951 -17.947865 -2.0530736 -2.6904478 -9.501116 -3.2144876 25.101063 -6.0772457 -9.057369 12.464108 -12.13807 11.664516 -37.854336 1.8456893 -11.653349 0.8743013 -12.435018 12.446904 3.5430954 8.780617 -9.416019 -11.930409 4.514491 -0.34458482 27.767653 -3.9298987 -11.212361 -3.0746806 0.03185907 -3.7174084 7.0550776 -9.478138 11.017199 7.0173793 1.6930543 -2.8874264 -4.9835415 18.21743 13.651274 -1.3843673 -0.59616226 1.5359521 4.373968 -5.1871395 13.602976 -18.452005 -13.2699375 -7.678252 6.8143964 -11.252364 0.1183573 -10.224548 14.984456 -1.6431404 1.6724324 -10.948897 16.478857 -9.909448 -9.142021 -3.9169316 5.7747617 0.5071796 7.7396817 28.696222 -6.2279325 -15.0042305 15.53565 -5.5124607 -5.996655 -2.5508566 -11.082023 -3.984678 20.079638 6.953612 4.627194 -8.19717 13.172169 10.305224 18.932322 5.1734214 14.264718 -4.7878947 10.852394 -12.606553 4.893998 2.7400699 8.237796 12.528715	1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)(3-) is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate).
6509753	10.383322 14.055692 -4.0862226 -3.549196 -3.7737956 -4.548592 -17.276093 3.205873 -5.166927 10.642373 9.387217 -8.102024 -0.23481938 19.53661 6.2155056 1.4111166 14.384862 2.754794 -7.4553905 11.129147 -10.435262 -3.038363 -15.224609 -6.4091597 -6.509666 0.58766186 -0.17131914 17.398703 -2.9595108 -6.0589156 1.5655497 0.09286059 2.10641 9.168083 11.297863 -2.910249 5.0206046 5.830029 -3.0910487 -2.3843982 -8.038414 4.5661583 18.022675 -1.7207191 0.7923398 -2.7851653 9.193424 -8.384663 -6.7407618 0.22482657 13.931026 -6.467474 3.6867461 -0.8034649 -4.2621827 6.025363 -2.9377365 1.9584907 -8.765513 -0.92621756 9.8253765 -5.77846 -7.000439 14.12499 -3.6448836 0.40436542 -6.342209 5.7017274 -1.3976383 -0.55551803 -5.9210944 4.632078 -4.6086864 -5.558388 3.725132 -2.1408942 0.9177749 18.337442 10.187917 12.362412 -3.5026531 -6.067139 4.191374 11.437765 1.5761867 -10.753084 5.957289 -9.732164 20.269554 -9.701254 1.9754083 -7.228399 -4.6699905 3.7410333 -6.690151 10.127949 -7.7026443 -1.2380793 -14.236566 -0.015600137 -2.3423638 -12.598504 -13.442761 -0.8649588 13.003936 2.851006 -0.82388777 -11.301048 -6.629088 8.146853 -3.2270777 -1.8487442 1.0238504 -0.49585268 19.484331 -10.235895 2.6073105 -0.016774617 12.111125 11.1581135 0.057242256 -0.34639195 -11.888556 0.44698584 16.549088 -14.023585 14.963619 6.192873 1.8469353 10.4317 7.339004 5.228522 -21.618565 8.257709 19.180382 5.605619 2.9821966 -3.3978624 4.336772 13.739559 -0.30574766 0.12847048 4.135752 8.790141 6.491313 -4.9128704 -8.1566305 9.617315 -6.752243 4.80148 2.9241843 -2.0856187 -15.291968 2.3386292 -0.39012402 -3.1027465 6.019133 3.9142008 5.043135 -10.848354 -3.7369232 -2.2269106 -14.861204 -5.497182 -4.8115315 -10.142933 17.36481 5.9100375 -7.0336514 -7.5673275 -7.290773 -2.2217774 9.003111 -3.6994147 2.6092925 -1.9102255 -5.257207 3.1055064 -5.023761 6.071537 6.3882847 2.1597075 -7.5607014 -0.82463217 11.16026 -6.1325774 -8.141246 5.042715 -5.399375 2.0422451 17.184847 0.91324735 3.5079503 -6.654308 -6.9985166 1.1744224 6.817439 -4.9578643 0.85996383 4.6828837 13.163546 -8.666835 5.7660594 8.047467 6.0039153 9.859093 7.914362 -4.779929 7.536355 12.93086 3.3580034 5.23031 0.09072688 2.6142335 10.538686 2.6442466 -1.0517693 -5.3725286 -5.965459 -1.6660359 11.324938 -17.910765 -5.828181 -11.739232 -6.165481 -8.709895 0.88813895 -7.1748424 2.8472266 0.60717314 -3.7953157 3.4884152 9.063908 -3.4854794 2.403959 5.992201 -2.1027532 2.418942 2.582382 -8.29126 -3.389852 -13.159714 -12.648336 1.538996 -10.461769 -4.8613253 3.9827323 4.6919284 -9.986821 -3.7853003 9.179359 6.658876 10.011529 1.5152876 -2.6133173 9.107644 8.501399 -11.852788 1.3644848 -9.933145 -12.483672 1.770519 -15.1203165 4.5496206 -14.541118 -7.195723 -2.529637 -4.2488394 7.475788 7.824939 3.6890485 0.3619517 -5.0251064 13.959593 15.062005 -12.648368 0.073865294 2.4857466 -8.317229 -8.134388 -14.187631 -9.905772 -10.107593 7.286405 3.1958315 -11.421927 -5.048118 -2.6125503 4.727168 0.8297608 1.8668091 -0.1746012 16.232637 -0.19382955 -1.2178793 -12.574392 4.2535477 -4.5653634 -2.6556997 9.058689	Manzamine A is an alkaloid of the class of beta-carbolines isolated from Haliclona and Acanthostrongylophora. It exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as an antimalarial, an antineoplastic agent, an anti-HSV-1 agent, an animal metabolite, a marine metabolite and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of beta-carbolines, an alkaloid and a member of isoquinolines.
91727	-0.7352704 7.162554 -1.9449891 -2.7392251 3.269575 -7.6271076 -11.427401 5.179652 -4.15303 5.542075 4.6093073 -5.120406 0.8828149 8.472894 1.926623 -1.7341751 4.302439 1.4709156 -10.8991165 4.8119645 -8.574397 -0.22623776 -1.6205151 -8.052741 -2.4614363 -0.61803406 -0.5069596 6.562303 -0.12832993 -4.291179 0.017387077 1.2500169 4.38708 3.7942984 -0.66813743 2.5316193 10.279976 2.1910844 -0.644656 -2.085638 -4.9506536 1.0276135 5.014794 -3.6311543 -5.974646 -2.92365 7.975399 -5.1251736 -0.8025254 -0.12775868 6.517134 2.6217813 5.983704 1.6203518 -3.879052 0.85226756 -1.3984299 -6.706639 -5.2860312 -2.0196316 1.3310541 -1.7644478 1.6994718 3.030898 -0.29306823 1.282907 -0.970976 -2.294262 0.11905773 3.9314578 -2.5487475 2.8137727 -0.70948786 1.9076357 -2.8818538 0.92870295 -0.166065 4.919268 8.352509 4.229226 5.492529 -1.9135084 3.9982426 -0.38697875 -2.2845151 -2.9302278 5.305603 0.21983 9.389258 -2.5637455 -4.3395348 -10.70069 1.3174326 -1.4686139 1.2205311 1.8868954 -0.36402825 -0.12348716 -7.406788 1.8369449 -2.1130235 -1.1291931 -2.8927455 -2.3766558 1.7527145 3.173203 0.90490586 0.7953727 1.3178419 4.8895783 -3.4803977 -4.2106886 -3.1411355 -5.704752 5.468197 -5.2496767 3.1414094 4.049288 1.8278232 5.4718714 3.4723244 -4.3644533 -7.796366 -0.46583563 6.11956 -4.5208826 6.683701 7.1082754 2.451101 3.3610299 5.8472342 0.2404075 -10.118881 2.821908 9.325888 4.945781 -1.7910794 -5.62279 1.6494726 3.1064227 -0.4567718 1.9227085 5.0198402 5.300168 9.638362 -10.7823515 -3.2067902 4.5357313 -9.624089 3.1399274 9.508883 -7.943356 -9.990215 3.3878617 -3.416105 -1.1781306 4.643718 2.509493 2.2432113 -6.5776696 1.9188123 -1.8606651 -6.2431545 -3.137187 1.0849235 -4.885435 14.185352 2.0251646 -2.3492384 -2.6238194 -0.9683403 -4.2321396 10.68327 -2.0313551 8.371724 -6.5601707 4.513297 -3.5079894 -5.940667 2.0833104 10.522065 -0.6797209 -2.9537334 -2.679435 9.3157625 0.61464155 -7.857266 2.1645024 -2.3860888 -0.34298563 13.342803 -3.2974904 -2.7430139 -5.2564144 -2.1966953 -2.631347 0.9892807 -3.1802306 -1.7381792 0.65573823 4.9994917 -8.342108 1.9496002 0.8881771 -0.58401275 3.6127164 0.1010949 -3.5531266 9.655742 3.7205966 0.13555285 9.187186 4.135002 6.3612795 6.422655 4.3408895 -3.429786 4.863635 -2.874648 -2.928463 5.8410835 -13.454379 -9.201495 -4.8131375 -8.325213 -0.5939689 4.6755395 -2.0156074 4.8275723 -3.806346 2.1587894 11.557745 3.1110249 -1.7784696 -2.4336066 2.6079698 -1.6144924 3.9523854 1.7388474 -1.126016 1.5648775 -5.4581923 -5.577052 3.7918308 0.24697015 -1.0470475 4.8291926 1.3313447 -7.7473006 1.0400596 4.163741 9.141045 9.1334715 -1.0794623 -7.5666165 0.40282786 3.2035406 -7.089186 -0.09620544 -6.653612 -4.016425 1.257421 -4.486905 4.547883 -7.378431 -4.19744 -2.7240055 -0.36444876 0.5459331 4.2992253 3.5265338 -0.07782826 2.2362545 6.804627 14.905284 -6.6501017 1.6098151 4.7349615 -2.885733 -0.05679354 -6.3107986 -6.4842 -6.361199 6.5928464 1.8897204 -3.1692746 2.3958702 -5.803184 1.9156462 -0.45311296 3.8648448 2.9082649 8.659736 -4.0628796 2.1587505 -6.6885657 1.6354213 5.229091 2.5927975 3.1255083	1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol is a tertiary alcohol that is ethanol in which one of the hydrogens at position 1 is replaced by an p-fluorophenyl group, the other hydrogen at position 1 is replaced by a p-fluorophenyl group, and one of the hydrogens at position 2 is replaced by a 1H-1,2,4-triazol-1-yl group. It is a member of triazoles, a tertiary alcohol and a member of monofluorobenzenes.
9828689	-3.1137602 6.7147293 -7.1043715 -6.2896895 -1.7903581 -12.419749 -3.5836673 4.989055 0.9766275 -0.6400123 9.955162 -14.78965 1.6475538 13.099264 7.1060057 -0.57382476 8.500347 2.7851267 -19.568256 8.117746 -4.910984 -14.207907 1.8046755 -10.80413 3.6892548 -1.76067 1.318099 12.355616 -5.763049 -7.080645 -1.4027351 -2.0337658 6.58383 8.674983 2.383241 9.928584 0.038679056 4.2788844 3.688826 1.6781409 -2.7664475 1.6026814 -2.1085916 -12.923446 -0.2621667 -1.3529681 10.383074 -4.6726117 0.7895366 10.978348 9.838247 2.198079 2.9388306 9.628648 -1.2992798 4.015822 -9.774141 -5.843826 -2.6800306 -4.330353 -5.2798505 -5.765389 -0.9754671 4.4991207 -6.9429026 1.9266661 4.8610687 7.604023 -5.0367627 11.629715 8.708158 -1.2248417 -3.980927 -2.157758 -5.787138 -8.333274 -11.425887 13.80996 14.403054 16.91326 -2.2530193 -9.411657 -1.0694367 3.0754347 2.2245898 -2.9297621 -2.9701724 -2.6910973 12.934887 -4.405849 -2.6326072 -6.11117 -3.1158726 3.0242722 1.7238054 5.1210537 4.0174193 -0.49281114 -10.39637 0.75060934 2.9863484 -11.750374 -14.752086 -4.8811917 7.4963813 -1.726162 -2.9176095 -2.3695416 -0.066973634 -3.2197893 -5.6583357 -5.0720677 -5.040166 -1.1760169 8.693627 -5.1739254 3.927194 -0.9374852 4.72854 13.144118 6.7665844 -0.23419285 -11.1617775 -4.521782 11.4887705 -6.4767365 11.610089 9.160246 -7.173935 2.217298 8.212572 3.7399964 -15.674626 1.4344157 17.787268 8.173454 -2.9019613 -4.9452953 13.206537 12.506458 -6.3550243 -3.7712512 -5.49073 7.812252 15.867905 -12.992065 -7.101597 2.5852964 -11.460852 3.029477 13.530358 -5.566746 -24.82501 5.4155617 -3.2339358 3.605566 14.825381 4.3357005 -2.2383351 -9.975919 -6.547833 2.218092 -3.0667956 -4.8355446 10.644366 -11.31058 21.375853 7.236087 -4.658541 -8.330399 -2.1690881 2.84336 10.636083 -4.5022764 -0.8089217 -0.9907763 11.925353 3.3075626 -6.133241 3.105925 8.5819235 -6.7346888 -15.066039 -5.271824 6.177676 -2.8738122 -10.9764595 6.7774463 1.2890636 2.613074 7.925073 4.210126 4.131377 -1.4281547 -12.823406 -1.3678076 6.722895 -3.739728 -0.52519184 -4.084911 -2.1007912 -13.450744 2.7307303 6.0200806 -1.9854673 -0.002957061 2.6934316 -4.9677553 9.839099 3.7018075 0.14651844 13.183087 0.4864694 0.57640225 8.129693 0.04753281 -4.238386 5.429349 3.928357 -4.2817545 0.7309768 -6.9944086 -9.0856285 3.3777351 -12.763945 -2.2570233 6.4845424 -3.4787061 1.2895542 -6.669299 7.879321 15.381073 0.74976635 -5.17264 -4.493326 0.54793787 -1.9630347 -0.88415563 1.134346 -5.9455566 -0.5599909 -9.571772 -9.41802 0.5209156 3.6885128 -8.381639 4.56992 -0.6385449 -3.3776298 0.6162157 6.493844 10.16118 2.8662715 1.8478093 -5.5739822 -2.3963728 7.7894983 -10.806867 4.8161855 -7.6574006 0.35432827 -13.95929 -7.9454756 3.7195137 -7.772676 1.9264112 7.1287284 3.066979 3.398565 3.2000263 4.3840084 -0.20588502 2.485844 19.107447 14.53691 -2.517514 5.3667197 5.8574142 1.2348516 -3.8586247 -17.06285 -9.313989 -5.9301476 9.42039 12.408598 -10.96025 5.1154575 0.81798834 11.4298935 0.9447201 4.648761 -2.1067667 11.183778 -3.7140372 1.0031273 -10.856452 7.474324 -2.2539575 7.0617003 9.627874	Laccaic acid C is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl group at position 7. A minor component of LAC dye together with laccaic acids A, B and D It has a role as a dye and an animal metabolite. It is a polyphenol, a tetrahydroxyanthraquinone, a tricarboxylic acid and an alpha-amino acid.
70679175	5.6435657 10.314867 3.1453378 -14.421641 6.185513 -13.372021 -4.073134 10.783672 -10.117491 6.7620254 14.196774 -17.911451 2.016565 0.4959425 -1.5734919 -8.761164 -5.193661 7.675743 -23.255611 1.7786446 -13.662116 -11.82856 -3.33431 -22.73165 -10.710813 15.255644 2.0758986 19.396587 -11.725438 -12.735014 2.278322 -10.393499 -4.0018916 11.822083 16.76625 13.931615 -8.423485 26.751108 -6.6908975 13.370731 -4.923777 -16.394384 -4.286029 -5.2361 -22.078789 1.0771742 -0.361261 3.964637 -1.0740207 10.120127 16.616835 5.1099825 13.1077175 8.102118 12.944905 -14.579638 4.191414 -0.6721807 -1.4522264 -9.95262 -2.659491 -22.237776 7.6117463 23.637142 8.749659 3.2647128 2.5979433 -2.9962177 5.9370484 -6.9822745 -0.48032224 0.8806671 -12.132113 10.923568 -3.7896662 3.9667413 -8.5201435 10.32208 3.8629646 7.437515 -13.892328 -2.118021 0.4061709 13.003683 3.3543065 -3.6655822 9.627596 7.030264 25.95391 -8.937716 0.8129918 9.274848 11.383454 -4.402011 -1.8374853 2.8531783 4.5437784 0.94531256 8.211196 15.847074 12.136059 9.957678 -8.430569 -2.6759794 -16.476637 6.562907 -0.1834314 1.7580817 8.558648 20.282005 -14.235687 4.6444564 -19.224249 -2.8758621 7.098506 2.0957322 -4.8967476 8.429136 11.794759 19.044125 24.361727 7.119635 -15.833622 2.1289449 8.362585 -34.984024 19.545599 26.372744 0.15512627 13.733436 23.819555 -12.809709 -10.640648 8.535871 13.9824505 -4.6711407 8.7321205 3.955393 28.82161 -1.2182609 -12.762804 2.0925686 2.1455908 11.060095 24.307053 -30.568623 -6.5095487 22.587814 -18.001312 0.7900231 6.990466 -1.3904474 -18.795982 6.7917194 -9.356415 7.0321407 8.935098 21.783306 28.62744 -2.204655 -16.929207 8.366333 -12.402182 -16.070793 16.522858 0.54943293 12.327122 17.616966 -9.013362 13.208398 8.540738 23.471819 -1.4278656 1.6131179 -5.6363907 -3.6752284 32.00148 12.823329 -23.23594 -28.639994 3.0024805 4.2382746 -11.204901 -1.4780207 15.076929 9.251657 -6.324854 2.2735176 10.220552 18.157888 9.409741 27.248466 -5.022207 -5.477414 -0.12367365 2.3483953 1.9779109 12.616431 8.09458 2.4998727 -12.547455 -2.4128635 6.8299727 6.268288 7.2103357 -11.195366 1.7747135 -0.7601435 5.1338015 2.6106129 -5.9081645 -3.6478794 6.055357 -15.356882 -3.7110043 1.6588197 -11.280958 1.1116573 18.635883 -6.942464 -6.842013 10.518844 -8.926493 6.549338 -33.243114 0.34289908 -11.881702 0.40256834 -10.707994 15.977002 2.7630935 6.892408 -10.753517 -9.685657 6.104471 -2.1328626 20.379173 -0.9836784 -10.54998 -0.15515047 -2.2463808 -3.441643 8.148426 -7.98266 10.888809 7.326369 0.89422804 -4.6399026 -7.0459757 13.906025 9.971093 3.038938 1.2219057 6.708366 1.3819524 -5.471709 11.102975 -13.091576 -11.989749 -6.7190337 6.3253374 -10.329324 -2.6889963 -9.583115 14.734416 1.2584329 4.7139516 -10.156331 15.341247 -7.6543946 -8.9765215 -6.6730237 2.7079494 2.6915007 7.7589126 21.09508 -5.23923 -7.984569 12.702259 -8.305591 -7.8297853 -2.4630125 -8.540751 -0.0501799 18.979336 6.648978 2.7759953 -1.1229265 11.975372 9.070341 17.65308 6.618605 12.734571 -6.5798945 6.9934244 -15.613068 2.830874 4.3637342 8.801613 9.89874	N-2-hydroxy-henicosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
4369188	15.161215 10.619195 0.26434195 -11.158265 -9.972676 -6.395433 -16.184555 1.5867355 -10.904269 16.173786 27.185778 -11.410006 13.082058 17.53473 10.476842 -10.347753 19.055721 -1.1974609 -18.826387 6.774998 -0.65650356 -13.913479 -8.508289 -9.668242 -15.104355 2.4993222 12.5072775 29.899488 -4.9756474 -16.756655 -1.6387119 2.7991903 -5.337393 8.182289 25.034832 6.855266 6.429532 0.43811908 1.5022538 1.042945 3.24748 1.8857908 11.810853 -7.6344934 -0.75019515 6.0934277 -0.052911818 -5.1302557 -1.0010254 -3.2867336 14.378027 -2.0574694 0.8548033 4.3833594 -0.44617105 4.6605277 -5.9442544 6.156181 2.2614443 -4.7396703 11.490373 -3.163735 -5.3811464 15.776924 -4.363823 2.7848055 3.8471942 5.6690283 7.238416 -13.978043 9.985923 0.08767781 -19.303604 -5.2350235 -2.7379303 -4.2319303 -11.95104 15.197593 10.986789 10.210396 -6.7290635 0.2528276 0.5989103 18.597391 1.6881449 -4.343894 -8.776443 -12.620556 16.70424 -6.7154055 2.7676864 0.03741093 7.472445 4.9748607 -2.6767519 5.560332 -0.060504854 0.92586195 -8.897105 -0.08799612 8.049918 -15.130793 -8.715099 -0.5231483 0.5149648 10.176308 -5.836543 -7.5224175 3.6100543 6.283588 -6.427975 6.7862735 -15.347986 -13.514336 4.0348244 -9.222114 -7.047022 8.2435055 8.522848 18.409367 11.478579 -1.6716586 14.720503 0.6448824 13.396084 -23.425995 14.91682 6.372597 -4.122736 13.650348 3.3100297 -1.8425145 -18.30012 6.035152 11.675587 -1.6867596 -0.09889364 -0.87766856 21.283754 17.430712 -2.464547 0.53037107 1.5254425 8.416085 7.1229477 -28.104187 -12.398049 9.614813 -7.667799 -6.9607425 -13.152618 -3.2947466 -15.929835 8.827271 11.26179 -11.069225 -5.1053705 11.951913 16.108307 -10.603001 -10.1661825 11.96952 -0.33797318 -8.55356 1.5903721 4.5605907 3.9875038 16.964186 -9.214221 -3.1081214 -0.6255226 19.276642 -3.3993635 9.532254 -8.473931 0.12780161 6.723649 9.561599 -2.1276894 0.5546858 2.8526545 1.0410666 -15.737815 -3.9311874 2.1468673 -0.6988754 -17.68575 3.7778325 -4.6999354 0.98621166 9.72523 12.599629 8.745354 -8.744594 12.121828 8.141955 16.742813 -9.373242 9.619808 8.182268 10.310199 4.1818476 2.3742983 7.188086 -4.073596 -2.1167772 8.077995 -10.904623 10.319149 -2.7455726 -1.5456328 7.0103393 6.533788 -6.53567 9.489205 -4.395094 4.6999655 -8.515136 2.1718392 2.2413197 6.5816693 6.4974604 -11.637752 -0.23673493 -7.853712 3.2645895 -2.2580616 1.19891 3.0255423 9.168842 0.47858995 7.5348334 5.3694773 -10.760789 2.9446032 -4.83192 -2.9651923 -10.060721 -7.3454823 -19.39196 -8.039598 1.3211478 -3.7458186 -4.884202 -7.522861 8.256654 -4.3337364 6.2358174 -8.016655 4.51166 2.4610884 6.293989 1.4647303 0.7167027 0.9339517 -1.250697 11.055124 -0.60238266 -2.76583 -8.690817 -4.812969 -4.4504147 -14.333964 -2.6422007 -10.11923 7.010452 12.959363 2.751781 8.145555 -2.498288 -4.151629 -6.2064457 0.45949772 10.945009 -7.1462374 1.6477053 -0.3692636 13.215793 3.1926222 -5.197331 -20.922516 13.994518 -6.3348227 1.5650508 1.6723733 1.017314 -6.685512 2.882266 9.795306 13.028898 6.3639727 5.3449864 5.4210987 5.385267 -7.1380777 -10.133601 0.33787173 4.1407833 2.55881 6.739546	Alpha-carotene is a cyclic carotene with a beta- and an epsilon-ring at opposite ends respectively. It has a role as a provitamin A and a plant metabolite. It is a cyclic carotene and a carotenoid beta-end group.
135424854	-2.175113 8.830153 -3.5515409 -1.443238 2.5768595 -8.084554 -7.5680594 4.171926 -0.13105161 0.061518703 7.5226955 -7.6750402 0.56543803 10.944688 2.6981602 -0.39999956 2.269745 2.0660226 -15.583769 7.1568747 -7.1689463 -4.772519 -1.1796933 -6.5942883 -2.2820141 -0.10675808 -2.7432103 7.551855 -1.7086478 -4.0102806 -2.1871119 -0.95466834 6.9759903 6.30454 2.4606771 6.702271 2.6518147 3.057786 1.2499089 -3.1625025 -1.9892248 1.4400713 -0.5855553 -7.4633102 -3.1529727 -2.807675 8.933095 -5.797991 -0.11433988 2.1464183 7.320365 -0.7592155 5.380442 5.039512 1.3020151 -0.68229514 -4.736245 -5.344978 -7.525633 -0.92795664 -2.7343764 1.5013508 0.9768584 5.0315075 -2.3965304 1.6828033 -0.8009049 3.3560565 -1.4687724 3.86831 1.9647632 4.0231137 -2.3652108 -0.1808344 -1.9166415 -0.5051738 -4.557572 8.168538 8.9052305 8.760708 2.5753052 -6.0634294 1.4683142 -0.9151887 -3.669203 -0.22790983 2.162512 1.0778235 9.00214 -3.359549 -3.2159748 -7.33563 0.79786074 1.2306758 0.6040941 2.947506 0.8931487 -0.7046219 -5.0697775 1.12493 -0.36421102 -2.5831532 -8.608026 -3.0185494 3.6884093 -0.5161624 1.6941278 -3.085267 2.0494988 4.3274136 -4.601647 -6.530468 -3.8640885 -3.3858976 8.150858 -3.6487105 3.8231485 0.5963069 1.1301068 6.056451 4.7885456 -3.6043649 -11.3193865 -2.672421 8.12994 -4.972889 8.789033 5.3547163 -0.3403275 3.5483983 5.456995 -0.17278615 -11.145741 4.289231 12.419783 4.511146 1.7789634 -4.0112324 4.691621 7.6840196 -0.8626996 -1.7473176 -0.70582855 4.709707 9.950899 -7.3622117 -3.6119857 5.6112285 -8.341884 1.4076624 10.243712 -1.9328138 -15.262564 0.038031228 -0.5001191 1.0197263 8.87238 1.049866 0.1227503 -8.253842 -0.16325682 -0.53971523 -9.927701 -2.096208 5.8571277 -6.856486 13.79775 4.3449545 -3.992569 -2.9603205 -0.33374268 -1.0503559 8.793864 -4.7966504 4.7618747 -4.7351656 6.343818 -2.0538046 -1.7275045 3.0049167 4.8533664 -0.67000854 -4.5594416 -3.1637073 7.439534 -1.2613223 -6.584323 3.4262877 -1.6280388 -2.5472512 11.360989 0.92185515 -0.3189182 -3.5114346 -6.292768 -0.86818236 3.4746938 -4.2216363 -4.4794345 -3.6385176 2.1964405 -10.415633 5.649735 2.9670844 2.6158557 4.288583 -1.4834963 -2.3531277 8.122233 3.6027508 -2.2420561 9.547404 3.288899 4.01384 7.337666 2.5138059 -2.4369566 4.643422 -0.8863856 -1.836612 1.8386714 -13.6037 -6.6283717 -2.529105 -6.626109 -2.3737354 6.50563 -8.083659 3.073905 -5.8876305 2.010177 10.221434 2.7728653 -1.788156 -4.0812197 -0.11609134 1.5001476 0.6229438 1.2801386 1.0520734 1.8051755 -8.118249 -3.3964486 1.5882124 -0.121895075 -3.072999 5.1052356 0.53376055 -3.1260803 1.1079849 2.9961462 4.3571215 5.2266545 -1.075262 -5.2854795 -0.5703473 2.9496226 -5.358952 1.3285384 -6.457408 -1.1274698 -2.44602 -6.900634 6.1480384 -6.8921027 -1.4212396 -1.7736794 -0.386222 0.29122663 3.1955407 3.2806065 -0.93771964 1.7130599 5.9340973 12.813058 -3.6754165 4.0629067 2.8488128 -0.6961874 -1.6319269 -5.8416123 -10.105321 -5.642158 6.7113953 2.5345461 -2.8857126 4.5302916 -2.2550678 4.2094793 -2.8913689 -0.1509279 1.0409088 5.853812 -5.6896677 3.7429578 -1.7140217 -0.1544242 3.4695995 1.3174651 3.719419	2-(5'-chloro-2'-phosphoryloxyphenyl)-6-chloro-4-(3H)-quinazolinone is an aryl phosphate, a member of quinazolines and a member of monochlorobenzenes. It has a role as a fluorochrome.
18054	-0.47331747 2.972695 -0.84233546 -1.6719435 0.5978349 -3.2855368 -4.3291354 0.70153695 -4.4821715 1.5933428 2.8785274 -3.4032362 0.6576045 1.6053742 0.60109025 -1.5292389 -0.4567649 -0.36241907 -3.8433745 2.0384512 -2.5453653 -0.53306776 0.46718138 -2.7217445 0.16008475 -0.21315876 -1.0811255 2.5502923 -0.75300777 -3.006452 -0.7330143 -1.7795475 -0.09358163 0.9375519 0.63882005 1.5587667 0.36254767 1.3625025 -0.3182658 1.0588065 -2.1551542 0.7207978 1.3822241 -1.1915313 -2.6164849 -1.214819 2.1090727 -0.9245932 -0.696238 1.5103912 3.1369033 0.7098247 0.38216835 0.43405086 -2.2313833 -0.832202 -0.24708831 -2.2005188 -2.6457715 -0.66123337 -1.1593593 -1.0951815 1.3990196 2.9617493 -0.030796852 1.9328277 -0.5486371 0.11974098 -1.5607944 1.1907308 -0.97741663 2.4463966 -1.8778532 0.09245248 -0.8581013 -0.024991415 -0.7369107 2.9827232 1.0355848 3.3158746 0.4892862 -0.50596553 0.75933886 1.264499 -0.87901485 -1.6217806 1.8914874 -1.7477043 3.8696342 0.096158445 -0.23286664 -2.971124 -0.7736767 0.89417696 0.31342 1.5907636 -1.061559 0.6573087 -3.3117437 -0.11920712 -0.55382043 -0.52423555 -1.430632 -1.3296956 1.0410008 0.364 0.39994386 -1.2210174 -0.11855798 0.11855033 -0.76300144 -3.470624 -3.4174778 -1.1789122 2.5437217 -1.4155222 2.5753994 1.653786 0.41048324 2.2569802 0.26129207 -0.35065514 -3.0022564 0.036534484 3.3980453 -3.0662138 1.4730093 3.1063824 1.0021311 -0.9065895 4.0703325 0.035281233 -3.0800798 1.5390704 1.7535641 0.6047623 -2.0360596 -2.3964002 0.40166628 0.2632583 -1.3251746 0.15841642 -0.2245989 1.5166576 5.5218325 -3.2315898 -0.1431068 0.7858192 -2.4921515 1.3500123 3.7796507 -3.0679672 -5.640709 1.4479575 -0.5096967 0.20143506 1.0970179 0.3186795 0.6760664 -3.850006 -0.39112636 -0.6510478 -1.9372475 -1.9022248 1.8682064 -0.79624206 5.1816187 1.9781876 -1.0441575 -1.6332487 -1.0731726 0.17811258 2.2975872 0.72559726 1.095784 -2.012131 3.466343 0.2596055 -4.160758 -2.8857567 3.7591777 0.14731036 -2.6611702 -0.7576549 2.989902 1.209295 -3.4610376 0.96789587 -0.0102084875 0.8279592 2.83595 0.04127864 -0.65240747 -1.9772389 -2.1165576 -0.86749446 2.3524518 0.97615707 -0.25448114 -0.27325094 0.28972107 -4.272067 1.4144703 1.3420899 1.3215612 -0.16539179 0.8449755 -1.033966 2.7997594 1.4259095 0.02713871 2.5699103 0.5381442 0.91800386 1.6873894 0.967701 -1.9337744 1.1769263 0.0023884177 -1.7441878 0.7183888 -3.1363237 -2.3919232 -0.9741143 -5.6899295 0.9554066 1.3940173 -0.77101684 -0.9945423 0.07165686 1.0938598 4.406682 0.72351223 -1.3607326 -0.04230886 0.4199127 -0.37469062 -0.31977126 0.37624782 -0.9512007 -0.48622543 -1.3100053 -0.009604014 0.19230625 -0.4508797 -1.2153054 0.45979625 -0.74600077 -2.970098 1.3748778 0.82763475 3.1853406 1.0359555 -0.7741297 -1.5224673 0.3889517 1.921339 -1.5869757 0.1567756 -1.9795053 -0.8164741 -0.7249026 -2.516763 0.5782145 -0.5852083 -0.6666438 -0.5214557 0.76662827 1.6848558 2.0581684 0.5209832 -1.8988026 0.35204932 2.3149831 4.358107 -2.1537886 1.4895321 2.1710079 0.64531106 -1.0994315 -3.3070407 -3.672976 -2.1810048 3.7067108 2.457718 -0.5242826 2.632326 -0.0324971 1.9105799 -0.64017373 2.1852098 0.94074625 2.5116005 -1.9070673 0.49112955 -2.9942048 0.47850525 1.0668197 -0.6008414 2.2142088	1-phenylpropan-1-amine is a primary amino compound that is propan-1-amine which carries a phenyl group at position 1. It is a primary amino compound, a member of benzenes and a phenylalkylamine. It is a conjugate base of a 1-phenylpropan-1-aminium.
5282603	1.3195112 2.3386502 -0.10223889 -7.4210253 0.95492136 -4.902516 -1.1963216 5.8458986 -4.89186 2.4906814 3.363427 -9.955358 0.36249903 -2.67854 -2.3047352 -4.1166377 -2.343502 3.952166 -8.062873 -0.62271464 -5.914006 -3.4653924 -0.63748276 -13.218408 -2.1879656 7.350383 0.65841347 8.730716 -5.834005 -4.8573017 1.067133 -4.600496 -0.651121 6.4787354 6.4009438 6.1286697 -5.798568 13.27679 -3.2387142 7.7223234 -2.3066976 -8.436809 -0.69138145 -2.1178968 -11.049784 -1.0043416 -2.4795876 3.2254546 -0.22113109 6.946442 6.3621383 3.4066725 5.287273 6.1663914 4.1396656 -6.9175024 1.9499352 -1.7327585 1.0907646 -3.5949683 -2.3552103 -11.452366 1.8672042 12.742208 4.8867936 0.64866537 -0.05734539 0.12388715 2.5332146 -2.4759097 -0.29017136 -0.3795318 -5.0574555 5.2307186 -2.3327236 -0.8765026 -1.1269941 5.4315567 1.5478584 2.3445625 -6.621894 -1.5666659 -0.24833448 7.043736 2.545864 -1.3177395 2.802466 2.9442625 11.818474 -5.7440796 1.2798791 6.55057 5.2512503 -1.0664188 0.73144454 -0.396981 0.39773268 0.17958136 3.677172 7.8630238 4.78193 4.1163573 -4.845559 -0.748013 -8.128444 5.2281117 0.32961547 2.1229787 3.256611 8.6567955 -4.3695445 5.3446107 -8.204177 -1.5130998 0.41862825 -1.7190987 0.091885895 4.154827 4.799956 10.334822 10.119259 4.9449143 -7.099584 0.20138934 2.2280128 -13.35572 6.6511407 10.335987 1.018794 4.235925 12.272353 -7.6113667 -4.12629 3.2098434 5.390279 -3.0695145 4.3820987 3.7573316 14.1719 -1.5330708 -7.6323504 1.2238352 0.025665859 5.4348164 10.31669 -15.5021305 -6.0502496 9.939725 -7.9832764 1.1483982 2.6937375 -1.6857615 -7.381628 3.8768764 -4.8606606 2.6342096 5.3846984 10.004839 13.576367 -0.30676392 -9.125173 2.2611034 -5.3449836 -7.834604 6.079126 0.9484968 6.014213 9.275132 -4.059206 6.1363635 2.856599 8.265131 -1.379962 1.2456882 -2.8395984 -2.2220619 12.600594 5.565738 -13.619779 -13.922252 2.4506888 0.73668283 -4.443099 1.8866116 7.6551776 5.3034663 -2.9647775 1.5325569 5.032049 10.507079 3.589702 12.168438 -3.312054 -1.7780684 -1.1436191 0.8543524 1.0901064 7.609504 5.845573 1.3444895 -7.3881507 -0.35811475 3.2370417 4.620285 0.7166726 -8.533988 1.9707052 0.37023622 0.6849031 0.53432804 -3.253376 -1.2183249 3.8470614 -9.302205 0.9029033 -1.7557874 -7.8215623 -1.3633926 8.468265 -3.384216 -3.7201083 5.0495133 -5.6110945 4.434908 -17.981468 2.1284568 -4.4058084 1.5709383 -7.6190543 8.396319 -0.045252524 2.2176428 -6.928382 -4.422415 1.2491572 0.3056388 10.470426 0.78031546 -3.676122 1.4134227 -2.3279345 -2.4589942 3.1025374 -1.8679863 3.2831361 2.899895 2.4551067 -2.6646774 -4.7751093 5.832355 6.3551803 -1.4693677 -2.0770252 2.703357 0.4959038 -2.9160647 5.811389 -6.8269916 -6.742503 -3.5391476 1.2215762 -5.741453 -0.78403306 -2.9965897 4.751478 0.6227665 1.1141559 -7.084357 6.734672 -3.2612233 -5.5596385 -4.4771934 1.4571428 3.2527063 0.9249524 9.794016 -3.5813465 -3.2680602 5.5958114 -5.29434 -6.966785 -0.7153761 -2.471441 -2.719058 8.280271 3.2382796 0.5733691 0.3984172 6.604041 5.3806973 9.012355 2.239995 5.6579204 -1.0918367 1.714926 -8.324456 5.457303 -0.94837767 4.6522217 5.6043043	20-methylhenicosanoic acid is a methyl-branched fatty acid that is henicosanoic acid substituted by a methyl group at position 20. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a henicosanoic acid.
2693	-0.34367657 10.614303 -6.8919687 -2.9567187 -4.1443152 -7.1641645 -8.581712 3.006045 0.2706114 5.9834332 6.5228662 -11.422363 -0.09490515 18.957367 1.1181312 -4.9632196 14.242569 3.7011373 -13.483439 9.275444 -3.6439195 -5.8080773 -8.692016 -1.944758 -4.2975073 -2.9579604 -2.3968375 10.015959 -4.712709 -13.131985 -1.4670085 -4.699197 4.435011 10.451272 5.351377 2.5442958 -0.053856432 4.1224008 -10.0792 -1.6152087 -2.627732 5.9296436 13.80359 -3.9105802 -8.9132185 0.12693363 10.171456 -2.1954784 -0.97848386 -6.280422 8.244461 -6.2446384 6.1419725 5.7797203 -11.847951 3.5062385 -5.4213414 -3.8257551 -10.229301 -7.3077784 6.3496757 -1.7036393 -2.5358036 14.394913 -6.4636464 -2.1536248 -1.1613227 7.543773 -5.266232 1.8173968 -6.81284 4.5612483 -5.2130384 -4.9843454 2.4307396 -8.542463 -5.6265426 14.424408 14.505803 14.783807 6.700935 -7.2230425 0.70731 13.571145 -5.3748636 -1.4140623 9.131066 -2.6403768 19.631174 -9.143026 -2.7543163 -6.617259 -2.6605105 1.7909019 -6.7641716 14.227106 -0.89796567 2.7336626 -12.326984 2.0250406 -3.0052297 -11.756562 -12.493901 1.3587182 11.658703 3.7666044 4.711358 -11.613082 -5.626284 12.8727665 -3.4423757 -2.9479809 -5.007479 -10.218602 18.511843 -6.658676 5.8495836 -0.42288026 2.6082058 13.128058 2.4403198 -3.8180747 -13.191077 3.8589005 17.003214 -15.181393 13.521973 7.869686 5.1427617 10.834149 5.6819177 -1.664081 -17.387453 7.2389255 20.662943 3.359015 5.4609194 -4.0702925 6.6165094 13.274184 -5.48772 3.4222426 3.5276124 3.3295662 17.75994 -5.037884 -12.513379 12.65562 -8.761809 -0.12673038 11.56541 -6.7616305 -19.756456 2.4156091 -2.8046715 -5.3227315 7.488759 5.8643427 6.8082595 -12.890509 -1.7811618 -1.8873286 -22.418528 -2.4089103 -2.5244303 -7.7500787 25.803814 7.478951 -10.429615 -9.322466 -1.0357 2.6870754 16.802692 -2.4987931 2.831479 -9.197543 6.993093 8.417034 -10.373667 5.456336 5.859796 -0.23203647 -8.823105 -5.643905 10.66113 -4.6524396 -10.156683 13.483671 -2.7894008 -0.71017796 22.410986 -0.5852382 0.39506096 -5.981853 -1.8954661 -0.58914924 9.039279 -1.2392145 -2.1659126 2.839839 9.804654 -13.442276 4.014253 5.5638456 6.770971 6.2813444 8.964217 -10.22485 10.646848 5.831651 5.187837 9.347861 2.1131773 4.4080777 8.878252 3.7653043 -2.7353816 4.6511683 -6.2407837 -2.8235855 9.624577 -22.106329 -6.355887 -9.1741 -14.093609 -6.5589585 7.373733 -6.0631576 0.74348015 -4.4382057 5.1027665 10.4272585 5.272486 -0.5694233 -3.357331 -1.0682746 -4.8862596 2.3043728 -1.820002 -4.518735 0.46775424 -16.018734 -13.063924 2.6707127 -3.5084896 -5.273821 5.9860005 4.309202 -8.802133 1.0942029 9.057002 11.949287 1.9183977 -2.6122591 -7.6572294 3.5283115 6.4391227 -6.166793 0.62983334 -12.385431 -3.4790354 -7.4802613 -15.062216 5.792948 -9.329229 -8.05137 -2.3612895 3.9234338 3.926728 4.2466726 8.102899 -5.228466 -3.2583873 20.614481 18.355324 -5.0599675 5.3125877 10.4185915 -9.374572 -8.2204895 -16.403646 -9.763326 -13.656419 11.716988 5.9497604 -7.8330936 -2.187742 5.741939 9.050214 3.5259297 7.0350084 -4.5061717 24.087214 -3.0279331 0.6248653 -16.09907 2.5082278 2.9416485 6.7066894 7.7362466	Chetomin is an organic heteropentacyclic compound of the class of epipolythiodioxopiperazine. Isolated from Chaetomium globosum and Farrowia seminuda, it exhibits immunosuppressive activity. It has a role as an immunosuppressive agent and a Chaetomium metabolite. It is a member of indoles, an organic disulfide and an organic heteropentacyclic compound.
16061286	13.909711 8.441289 3.2011387 -12.52214 -11.801111 -10.76637 -13.096753 3.0738792 -11.11554 18.118973 26.317616 -9.915239 14.250311 12.867362 9.802575 -11.942184 20.30421 -0.54532003 -22.252457 4.068192 -0.97265303 -13.515875 -5.9593883 -15.264012 -15.8487215 0.93359494 16.127693 31.539482 -7.536131 -15.891005 -3.2134771 2.701812 -3.1805835 8.615003 24.825407 9.189216 7.5601616 1.3629644 2.5124078 3.8760524 5.65861 -1.1599858 5.987706 -7.896304 -2.102219 8.608732 0.260077 -3.5775025 -1.3875076 -2.30719 14.330016 0.8960332 3.575184 5.835319 1.3799008 4.104539 -6.3941503 4.568806 3.0569255 -7.5798507 11.789388 -4.646657 -3.2386568 16.15429 -3.985757 2.588148 5.6610093 3.6301634 9.192221 -13.54088 12.313585 1.2665881 -22.55141 -0.1356859 -5.122086 -3.088382 -16.690552 12.940196 10.852429 8.2444315 -7.2934284 1.6024978 -0.83824843 18.789034 1.8249443 -3.5179923 -8.349898 -9.3227625 14.40289 -5.1521626 2.3303869 0.64654386 10.615354 5.143685 -2.5878363 3.7620263 2.7252433 1.0416218 -5.29957 1.6714888 9.66055 -8.805172 -8.465719 -1.5362812 -2.1855683 10.381471 -6.3152423 -1.1269081 6.960956 8.152724 -6.7487674 5.0761805 -18.916168 -15.900701 0.769143 -8.874663 -9.027186 11.893337 9.057623 19.74211 13.668891 -2.7278748 17.043865 1.558989 9.793862 -23.869905 14.588592 10.608037 -5.336537 14.824988 4.27936 -4.747711 -18.116917 7.681809 12.2616005 -4.7459903 -0.93177086 -0.7422433 24.535952 16.67802 -6.4433155 0.58302903 3.3924744 9.682731 11.993709 -33.73946 -13.834614 10.696491 -9.964945 -5.4970684 -10.467287 -3.5953848 -17.710602 11.658911 10.457275 -9.818182 -4.994812 14.138433 20.543365 -9.3683405 -13.667261 13.409291 0.34264407 -9.902574 4.013534 5.156263 6.359237 21.028023 -10.607989 -1.9670885 1.4248159 23.043545 -3.49301 10.235091 -8.1685915 -0.3033294 14.525146 12.374581 -5.088302 -1.3646624 5.6576433 -2.7255914 -16.641626 -3.2851112 1.7468442 0.3273894 -16.434315 3.0045972 -4.4092317 1.2063335 8.284931 14.633274 9.477142 -7.607359 14.745964 12.866885 17.210472 -8.649009 11.064433 9.208767 8.723239 4.2207327 2.3038144 5.1515694 -5.8025002 -4.214046 5.9150167 -11.62301 11.194628 -5.6274133 -0.9648429 8.503703 8.166759 -6.1291957 9.539248 -3.230897 4.0173583 -7.6170306 5.3433433 2.0589457 4.435604 9.75513 -11.47865 2.631701 -13.096318 6.4491677 -4.4022975 3.5915325 3.3820176 9.886485 2.300467 9.105076 2.4876628 -8.339491 1.600625 -6.3500485 -2.2740746 -10.855281 -9.296899 -19.199333 -6.8710475 3.1937494 -0.99069625 -7.6012597 -3.4361613 12.650455 -5.391704 3.4038227 -8.078015 8.022383 4.242177 7.3514895 1.6269326 3.0084362 -0.14530277 -5.367822 9.558049 -1.0541114 -5.6602554 -6.427495 -1.4224527 -7.415818 -11.768271 -3.7699974 -6.835517 9.946169 15.503164 3.5316281 9.856216 -3.526208 -5.8142343 -7.7188153 2.7480063 9.180032 -6.3620315 7.0788364 -2.992085 12.813697 4.629872 -2.908985 -21.34476 17.573135 -9.086457 -0.4331714 4.1292515 2.0327616 -4.6978273 1.0562084 12.803821 15.075648 9.927653 5.8465304 6.3893237 2.7326622 -6.7262144 -9.898966 -0.036601916 8.643183 7.3559966 5.0776005	3,1'-dihydroxy-gamma-carotene is a carotenol that is gamma-carotene carrying two hydroxy substituents at positions 3 and 1'. It has a role as a marine metabolite. It is a carotenol and a diol.
6077	-0.79514694 6.1334033 -4.288891 -1.9997007 2.0248587 -5.970331 -7.9345555 3.0174205 -6.6748924 5.0989304 5.89974 -6.844927 0.8054287 7.168297 5.081838 -1.7828392 3.347012 1.509518 -8.336001 3.5879738 -2.9504027 -1.6794753 -1.0334207 -7.752484 0.8434225 1.6895726 -0.8665302 7.7216525 -1.8532324 -9.1669655 -0.87080175 -0.9594004 0.13611478 4.91518 0.9927359 3.314894 0.27477804 6.3579803 -2.0692103 -0.15638664 -2.4949589 0.73105454 4.908153 -4.0268636 -2.1225133 -0.30098632 6.269302 -4.7872305 0.80495214 -0.02678302 5.335682 -2.5661495 5.282234 1.2549541 -2.2744427 -1.4987404 -2.3495517 -5.3329487 -4.081065 -2.435916 -1.917496 0.84968275 -0.37169752 5.279024 -2.4639251 1.7572165 -1.4709113 -2.2956893 -2.2113757 1.139528 1.0832576 1.5599145 -2.5407186 1.2900819 -2.44447 -2.85749 -3.1083262 4.998509 8.723179 6.3207593 2.880499 -2.375138 0.5681214 2.6885834 -0.25690424 0.032691583 3.3544953 -0.4353324 7.6152267 -2.1281912 -1.5898029 -2.603889 -0.49160716 0.9798803 -0.60521984 2.5482993 -1.5037715 -0.35685605 -2.9260452 1.4435492 -2.36714 -5.3589354 -3.4328282 0.21471483 -0.06618072 3.6579275 0.61871594 -4.8311915 0.07788582 4.6996765 -3.6138144 -2.6838365 -8.540799 -6.0417624 5.534162 -2.7971737 2.2434182 5.2271852 -2.1515813 7.7960534 3.009883 -1.4967976 -3.058883 1.3935435 7.401355 -10.450332 7.5798936 6.67027 2.4183614 4.9931374 7.6228347 -2.7249908 -10.260194 4.1993933 6.045993 2.833825 -1.2660792 -3.403503 2.566313 3.484952 -5.911855 2.0173514 1.7423577 1.7121866 9.549315 -6.360386 -1.3214139 3.5439742 -6.558127 2.7189534 7.913511 -7.0633698 -9.343206 2.4232314 -2.1725495 -3.618269 1.7236611 0.50113267 4.2807956 -6.5505705 -1.3259172 -0.25063726 -8.465003 -3.2899387 3.3818219 -2.343054 9.620839 7.420144 -2.7578888 0.11764141 1.0318732 0.6323788 6.112015 2.6617312 3.7021248 -5.331787 5.978566 3.2819262 -9.97238 -0.41103804 7.5457354 0.75780535 -6.227811 -3.043044 3.5630786 -0.47182518 -7.9503255 6.628029 -3.8909674 0.14046413 9.815911 -0.8986136 0.10675871 -0.2551815 -2.7255254 -2.5396216 2.2889147 0.24277988 -0.4203604 2.0663204 3.8682342 -9.079613 0.21880193 -0.84621364 2.3286743 -0.012386878 1.2610667 -2.9823914 3.0951788 1.5272162 -1.116767 7.350848 5.265152 1.1031071 5.9510145 2.3804648 -2.4831734 3.1806517 -2.1291316 -2.6423044 3.4152873 -7.094984 -6.584324 -4.2862496 -8.238325 -0.21623185 4.6467366 -2.981655 1.7428061 -1.9397345 5.081742 8.59811 1.0937648 -2.5191472 -1.4011729 2.0737836 -4.0554676 -0.015834097 -0.84902465 -0.84790766 1.0775003 -5.3939652 -3.4051204 0.65451443 -3.8510365 -1.0233152 5.5705886 1.7738197 -5.41233 4.072567 4.835032 7.0571094 4.9584956 -0.0035670847 -4.473785 -1.4469218 4.038051 -2.7148755 -1.1304891 -8.309835 2.442599 -2.8545759 -5.634609 1.6037539 -5.0991726 1.0430108 -0.8433126 0.27535397 2.9349926 4.6640077 -0.6010841 -3.9199193 1.5158815 9.763801 10.176467 -4.3637285 -0.5755566 5.1196966 -0.99393094 -3.5821886 -10.176311 -5.150473 -4.689699 4.696335 2.6947858 -1.6287366 6.2290697 -0.6531161 4.322459 1.4684684 2.5342145 2.4096951 7.398668 -3.0844731 3.2156928 -6.448017 3.0933964 4.3109446 4.2343826 2.611532	Acepromazine is a member of the class of phenothiazines that is 10H-phenothiazine substituted by an acetyl group at position 2 and a 3-(dimethylamino)propyl group at position 10. It has a role as a phenothiazine antipsychotic drug. It is a methyl ketone, an aromatic ketone, a tertiary amino compound and a member of phenothiazines.
3806	-1.1211699 4.1576867 -3.5773525 -0.8919759 -0.9083973 -4.6394463 -4.6028476 1.2751071 -1.3672569 2.5656078 3.224899 -3.9368913 1.018386 7.0518694 3.5977 -1.6642994 2.3502684 1.864119 -6.80361 2.071559 -2.4987137 -3.7448356 -0.2859643 -1.899804 1.5295746 -1.0824066 -0.9060432 4.9536853 -0.57831085 -3.3944168 -1.5273055 -1.1973816 1.6962705 2.210113 0.79419726 3.0870776 -0.047368065 0.9757021 0.5432961 -1.1612954 -0.033604622 0.8396439 2.4006457 -4.5299625 -0.55898935 -1.8706597 4.0394793 -2.0113559 -0.7764996 2.866783 5.0542727 0.36975497 2.8220806 2.9109807 -2.4682093 0.70453787 -2.3162117 -4.105666 -2.1599994 -0.88728386 0.55144453 -0.0953476 -2.0381813 -0.9606543 -1.3402569 0.87866735 0.87406635 2.854499 -2.084207 2.7219691 1.6816025 1.2101573 -0.47315884 0.12496984 -0.19960715 -3.0805964 -2.35277 4.9421725 4.184935 5.2788124 0.99115443 -3.019742 0.8533418 0.7137217 0.011004433 -1.5169411 0.88105094 -2.7225623 4.956266 -2.4856083 -0.07195212 -2.7785895 -0.11987926 -0.23304655 0.4198482 1.9327232 -0.06608942 -0.018420614 -4.6187053 -1.0188946 -2.7873971 -3.7158635 -4.68323 -2.0390697 4.329719 -0.30543816 -0.22571138 -2.8017554 -0.016326256 -0.19702204 -2.865677 -3.6188264 -2.3123133 -0.60842454 3.7250407 -0.7816441 1.7901621 -1.1816939 1.3577096 2.8307927 1.8890642 -1.0718119 -4.139934 -1.4031513 5.0829988 -3.3338094 3.07586 3.065985 -1.1344116 1.2792499 3.66767 1.1679505 -3.9556346 -1.2342838 5.101557 3.4596345 -0.3678533 -1.3392481 0.22545278 4.699683 -1.4270045 -0.94538033 -1.1679916 3.1561544 5.146827 -2.0234003 -1.9049401 -0.9918184 -2.587917 -0.1393804 5.855724 -4.378832 -8.825653 1.5375977 -2.3707464 -0.5613962 3.3007963 -0.06464082 -1.527673 -3.7247794 0.21401425 1.3479031 -2.3139482 -1.9787956 4.6776514 -2.5592153 5.6428795 1.6186545 -2.9716735 -2.9427052 -0.8609526 0.5458361 3.5604107 -1.3212125 2.074823 -2.1564887 1.9362036 -0.92787606 -2.1254008 2.5095265 3.9584363 0.31322697 -5.112057 -2.7529583 1.4735565 -1.1081399 -5.7497787 4.195669 -0.7655922 0.50285256 2.6790874 0.21694013 1.1299939 -0.4439988 -4.477458 -0.7934348 4.166145 -0.14314896 -0.7838358 -0.42729363 -0.2876777 -7.481703 0.23041153 1.5672331 0.20381278 2.2140799 0.41835445 -3.184485 3.5658932 0.41897532 -0.58666456 6.5533338 1.5428226 0.5208908 2.8414383 -0.8154119 -1.803344 1.7742918 -0.5557959 -2.7871037 1.5803206 -5.514111 -2.2532206 -0.69488686 -3.839232 -1.0806078 4.6306796 -1.9348781 1.3597424 -3.7491615 2.1439466 5.995947 3.0848413 -2.829862 -1.3734013 -0.1837 -0.57383335 -1.014044 0.8893706 -3.7063532 -1.8934146 -3.841243 -4.150696 0.15801513 -0.9044573 -2.6981251 2.4816694 -0.069812626 -2.5805564 -0.22839484 2.1660473 3.9346402 1.0279485 -0.057186946 -1.2286042 -0.93898463 2.9576535 -2.1191175 0.62774664 -3.5820925 -0.5492748 -3.2875853 -4.360968 3.0154917 -4.076549 -0.7725338 0.61857945 -0.46799612 -0.14976354 2.8129997 2.0847995 -0.2503946 -0.8401519 5.321898 5.3292723 -1.0657661 3.2729797 3.0233226 1.6912198 -1.6811104 -5.4803753 -4.614809 -2.2900574 5.01779 3.9958425 -2.3457546 0.8220854 1.0105774 3.909194 1.0366828 -1.2681727 1.922224 4.3530912 -0.82854664 1.266407 -1.7342899 4.0748115 -0.9693656 -0.241588 4.099424	Juglone is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogen at position 5 has been replaced by a hydroxy group. A plant-derived 1,4-naphthoquinone with confirmed antibacterial and antitumor activities. It has a role as a herbicide.
52921607	7.168571 18.950708 5.788857 -7.4956093 9.165934 -25.050386 -3.9109275 15.109436 4.6644087 13.267997 17.622393 -14.967043 -2.5385106 10.926388 6.457171 -10.841664 2.893552 -2.234677 -34.589268 12.832073 -21.506472 -21.301521 -18.340845 -14.933754 -18.243523 8.521059 3.73888 18.719215 -7.802477 -17.5263 -1.2735428 -4.266201 0.8095058 14.883514 18.883387 10.026645 3.2561617 21.577179 0.16720492 6.540304 -15.011827 -0.0791122 -5.598343 -7.3999114 -19.205578 2.2132306 10.379412 -1.6685665 -2.969505 6.87243 23.057344 -2.0620053 15.491975 7.6738462 20.664757 -6.1759124 4.5474415 -0.8565362 -9.871995 -13.528339 6.9277344 -13.520403 11.519752 12.951156 -3.7705421 0.22802494 8.878222 1.3315502 4.903078 0.029166497 0.10027945 8.983875 -20.291265 8.256748 -1.3159064 3.6558795 -20.961695 6.73151 6.5413637 8.592753 -8.806888 -10.214758 -1.9312497 7.879525 3.0842803 -4.1473475 14.3736515 9.247337 16.822163 -6.6039944 -6.7430844 -1.3018355 6.9909854 2.4442892 -8.696347 2.8713768 15.75644 -0.70437944 5.2164316 3.7203927 9.937972 7.922795 -9.434268 -2.0823338 -4.9741163 -4.0433755 -1.0289667 -3.732808 9.11411 23.125624 -20.7318 -6.466335 -14.420548 -2.5727465 17.48773 3.7890873 -2.412564 1.6268259 13.541853 12.21603 20.359432 -3.9006956 -25.384508 -0.13579303 10.787033 -27.447815 30.665289 19.384497 -3.195148 21.454973 13.583715 -0.98230404 -17.98352 17.618643 23.801786 3.0199172 7.5973177 -0.90687054 28.634544 14.598259 -2.4731996 -5.5591435 4.123904 16.611681 29.378393 -23.118412 -2.335716 26.417868 -22.63914 2.5265727 15.698659 0.84632254 -26.926033 2.1385345 -6.1150527 6.4629197 17.171303 21.153532 24.355211 -10.494316 -12.961391 5.87887 -20.3212 -12.656728 10.65149 -13.189049 26.27713 13.4754505 -16.73755 0.56871736 8.86167 15.48773 12.063288 -5.0195656 2.163282 -5.8497124 27.57195 10.5167465 -0.5162865 -8.175158 2.727989 -0.101260796 -8.698262 -7.3748126 12.832399 0.54978603 -7.25561 -1.0380015 3.4778342 0.8173368 18.340576 15.785156 2.07891 -4.30605 -6.969302 4.022576 2.0668144 -1.812095 -2.6258926 -1.7437317 -9.314877 -11.429723 10.790683 15.615254 4.8891234 4.9563546 3.1608174 -3.747459 15.24716 13.880486 2.6894507 3.059011 -1.0722555 4.2493887 -2.841543 12.024603 -4.273493 9.045414 14.318911 -1.2244949 -2.1252806 -6.5667777 -8.443694 6.36484 -17.506577 -12.696924 -5.0102906 0.5406749 2.059169 -1.6352581 1.613608 14.862548 -5.8684225 -8.610262 4.5836143 1.6671209 19.037775 -5.0406103 -3.7011976 -5.1859245 7.0237336 1.1760203 -0.09475273 -8.029723 14.575228 -1.0492017 1.3580267 -4.9999413 -3.28829 -1.38819 13.246309 11.401793 6.6265187 0.6752131 -3.4298527 8.06582 6.0369635 -18.176977 -4.781593 -4.7663574 1.0352991 -9.490002 -2.5388143 -5.184869 9.452651 -2.4434593 6.4698777 2.2337928 11.291381 -6.1864815 -0.90972435 6.7752576 15.101216 1.3356936 24.469286 4.6404433 -0.39586958 -13.510869 0.10955192 0.88269436 2.1543186 -7.5930157 -9.155062 2.0395486 14.142039 -8.295583 1.5241394 -7.5043945 7.380713 -6.3672924 18.88688 2.2668855 15.911116 -8.749386 4.71939 -20.21908 -6.0069895 12.473241 7.346516 8.866701	(S)-carnitinyl-CoA(3-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-carnitinyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-carnitinyl-CoA betaine.
5280462	1.7465479 5.907965 -2.4921417 -2.5514596 -5.174067 -2.5742912 -3.8301904 -0.13277784 -1.1704415 4.159288 8.00664 -5.0206614 1.3042136 8.799914 2.8654997 -1.7777818 6.4732475 -0.6458111 -9.428533 2.7251468 -0.91565454 -7.5714025 -3.231261 0.37599236 -4.511721 0.13455012 0.2193819 7.974908 -1.4387381 -5.196223 -0.080017 -1.3856295 -1.5651231 4.578224 6.1324887 4.0926785 -0.5627516 2.304693 -2.5867248 0.2586275 -0.95124865 0.9721228 4.6604066 -4.604508 -1.9436584 0.13679507 1.0313032 -1.7211244 -1.005371 1.1453371 5.219079 -2.3868122 1.6762666 1.8753648 0.12672216 4.370561 -0.82864267 1.9696229 -0.8324256 -1.706732 3.361555 -2.9875968 -2.431409 6.216492 -2.156362 -1.2111099 3.2258654 5.088571 -1.1659551 -2.9738994 0.0763959 1.2552412 -5.634456 -0.764226 1.8045061 -0.27414167 -1.3941032 5.6001644 3.495048 4.617471 -1.0073007 -0.3962635 0.33878252 5.899267 0.0906599 -3.3206332 -0.02463853 -3.3013237 7.365681 -3.94587 0.21325937 -0.82471126 0.121228404 -0.17367832 -2.0194886 5.411045 0.49679446 2.947708 -4.048542 -0.0045890957 1.3296977 -7.1500854 -4.296512 -1.0303613 2.6538472 1.6284175 -2.0786788 -3.44527 -1.0128428 3.433765 -5.2452245 0.6251313 -2.3667579 -3.610167 3.3938022 -1.034807 -2.6729891 -0.98957586 1.4735824 5.055076 1.7331848 1.0088531 -0.46116072 0.78804696 4.3524203 -6.889377 4.8904147 2.6987786 -1.6971288 4.102605 1.9263184 -0.109036185 -4.629998 -1.9080666 5.2124705 1.487678 1.2352722 1.7028096 6.2257233 5.353631 -1.2365797 -0.070820384 -2.2762315 1.7480627 1.2736058 -6.281237 -5.073987 1.5250188 -1.950393 -2.8592827 -2.5836568 -2.4744298 -7.7733645 2.491074 1.4689995 -1.5707309 0.16682732 3.1460938 2.1253278 -3.833535 -0.35768318 3.740004 -1.2508963 -2.3664272 -1.3164538 1.3279597 4.464056 2.3863132 -3.303224 -2.0794818 -0.5446888 5.5126104 -0.254566 -0.16557485 -1.9614263 -1.8184752 2.1056128 3.1325977 -1.3061502 0.70762014 -1.4623005 0.99270594 -7.2847786 -0.8216047 1.4095293 0.17512299 -7.551665 3.8050075 0.19682935 1.2969155 4.4851584 3.9413824 1.6719424 -4.5709934 3.335208 0.1808122 5.785 -1.8122083 1.2026815 0.8583914 1.7893817 0.27468872 1.0081365 2.7060354 1.0920392 1.6836927 2.944996 -2.8568223 4.472105 1.0684052 1.2381855 2.349252 0.44924337 -3.5468943 2.904088 -1.1032193 0.20045525 -0.0153125 0.40120915 1.5891922 1.6109685 -1.7805914 -1.1906354 -0.22038858 -2.6776516 -1.7355266 1.1002293 0.23095149 0.65684175 1.0905151 1.7545577 3.068819 1.8270806 -4.2843127 2.3267956 -0.8882977 -0.23569125 -2.243586 -2.1697114 -7.2545576 -2.6958117 0.87465787 -2.5723307 0.38556653 -2.2591772 -1.523727 -1.4453359 1.7811215 -2.5404987 -1.0064112 2.1908913 1.1491829 -1.1708142 1.1747797 -0.14445922 -0.015815563 3.4350858 1.9996519 1.2148783 -1.0134054 -1.9461013 -1.4640422 -4.6611714 1.2671702 -2.3822994 0.23882416 4.3616133 -0.0053349845 1.211954 -2.4252923 1.4316207 -1.2081195 -2.3606744 5.2786593 1.2432882 0.49982855 1.0386353 5.3472867 0.95792973 -3.54225 -7.3785896 0.5265689 -1.2855108 3.633192 1.9780629 -0.088401794 -4.8195415 2.445871 4.666588 3.2167635 1.8677223 0.4644765 6.202378 0.50508666 -2.655015 -4.6992927 1.4025974 0.27933002 0.61335504 2.557582	(6S,9R)-vomifoliol is a (6S)-vomifoliol with a R configuration for the hydroxy group at position 9. It has a role as a phytotoxin and a metabolite. It is an enantiomer of a (6R,9S)-vomifoliol.
11636326	-3.3664448 7.987619 -3.5830274 -4.8975987 2.3952408 -9.994064 -10.58758 3.9122827 -5.766559 1.8546432 9.6950445 -9.375159 1.2065127 10.057536 4.7006016 -3.3527017 1.2802318 -0.69807965 -16.098692 8.3841915 -9.86467 -3.3957746 0.12663169 -10.312984 -2.0274043 -0.909258 -1.8434772 9.731762 -0.49944025 -7.4526978 -0.077180386 -0.828806 3.546427 7.342456 1.0814849 6.163512 4.65892 4.521867 1.2095702 -1.7755482 -3.9176285 3.6567352 0.59064424 -8.686589 -2.6014287 -5.6756816 10.715676 -7.6643734 -0.0034183785 5.7145925 10.495579 1.4886181 5.860878 4.0482755 -0.7835233 -0.11004808 -3.4928894 -7.2795696 -7.7421947 -0.2318317 -3.5528076 0.050760932 -0.24797896 5.1090493 -2.7045069 3.79845 0.9365366 -0.7583505 -0.51149243 4.1826587 -0.23356678 3.8520455 -3.3681746 2.3147368 -5.953997 -1.005939 -5.71625 9.39851 10.346092 10.119494 3.5870795 -4.6067686 1.2614132 -1.2758234 -1.2779377 -2.861607 1.5900353 0.42661637 12.59278 -2.0481207 -4.723521 -11.701727 -1.027462 1.923512 2.1121173 2.363345 0.618228 -1.1151681 -7.0592866 1.5531341 -1.575254 -6.4123087 -6.396505 -3.3830113 2.4983525 3.3871746 0.79129726 -5.073558 0.03485559 3.1970413 -5.195171 -6.208148 -7.5769153 -3.8871899 7.0878863 -5.4628043 4.1110783 4.950324 0.031958036 7.3457985 5.220861 -3.6855562 -7.798918 -3.277698 10.63704 -9.819522 10.724428 9.086257 -1.1152694 1.3064796 9.775562 -0.85493404 -14.175321 6.5037107 10.690674 6.605887 -3.6012783 -7.9589925 2.776168 5.2045245 -3.9611876 -0.43972883 -0.6032578 5.2326837 13.934566 -11.068445 -1.7129527 3.3892264 -9.07471 1.2425652 11.4271555 -7.251844 -15.157616 4.113986 -1.5212463 -2.2969813 6.1613064 0.089544594 1.1990746 -10.968845 -0.92499983 -2.1415153 -6.652716 -3.7005463 7.18133 -5.7585025 17.180075 7.328244 -5.0031085 -2.480666 0.2452422 -1.7245771 10.872069 -0.7189422 6.521606 -7.6501904 7.6627674 -2.156045 -9.256649 0.28935856 10.086966 0.548664 -7.3609505 -1.9577367 7.0769773 1.0472656 -11.802654 6.5406656 -2.3912792 -0.0057595083 13.345441 -2.6667 -1.537389 -4.015254 -5.076771 -6.124938 4.439785 -1.1433318 -2.0643945 -0.60303086 3.111945 -11.232924 2.7755232 3.6647065 0.9193627 1.3336799 -1.3516072 -1.4498761 8.274559 3.9341798 -5.0074973 9.597952 4.7481465 4.662651 8.935722 5.151685 -4.7383227 7.292025 -2.6531796 -3.4418957 4.849691 -14.9333935 -11.197807 -4.8276963 -10.623124 1.0962552 10.292885 -5.0693483 3.5563753 -3.0151274 5.6445665 15.930673 2.4956806 -4.90438 -3.114144 1.5973402 -2.6368577 2.371215 -0.13431232 0.85838866 1.4870484 -6.116268 -3.6291125 1.8778846 -2.0870197 -3.0888815 6.1408877 1.1822494 -8.976848 2.5341868 1.5308481 7.256187 9.277311 -1.3005657 -8.802137 -0.3068521 4.7553 -5.7542057 3.0797906 -8.403796 -2.0914865 -1.253816 -6.1351304 6.1871586 -9.065522 -0.68210065 -3.7501023 1.0925076 1.8270828 6.764326 4.712334 -4.5276976 2.2480426 11.082187 18.796007 -7.749321 4.7542353 7.224932 0.7610337 -1.9787819 -11.57317 -10.600684 -7.540693 11.788989 3.6897368 -1.0255675 6.3128176 -3.7773852 5.36485 -1.5455444 2.726238 2.526662 9.614758 -6.585191 3.8682241 -7.1322002 1.1689287 4.4457884 1.6442554 4.816284	Metamifop is a 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide that has R-configuration. It is an inhibitor of acetyl-coenzyme A carboxylase (ACCase) and a postemergence herbicide which exhibits high control efficacy against sensitive weeds, especially Echinochloa crus-galli in paddy fields. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a phenoxy herbicide. It is an enantiomer of a (S)-metamifop.
439788	-1.4345534 4.418531 -2.1868184 -3.553085 0.4487199 -6.573528 -2.3461275 4.378876 -4.1572056 1.921922 4.4333663 -5.1338205 0.6094967 0.8003603 0.4172227 -2.5099156 1.4664818 -0.05053857 -8.231457 3.9361813 -4.6107435 -4.836491 -0.74511284 -5.09086 -0.3726549 -0.5273651 1.4872972 3.682108 -1.7163944 -5.0707235 -0.86450434 -2.9109936 1.8283468 3.3266191 2.2049038 5.8026147 1.4213336 3.523734 0.5546836 4.386238 -3.173344 0.8584396 0.35497496 -1.4595804 -4.777691 0.57873595 3.1268785 -0.5037 -2.7950022 3.741621 5.5264707 1.6503001 1.8103158 1.8046967 0.16710937 -0.46985272 -1.3703569 -1.9724337 -2.5539842 -0.74816394 0.16811545 -1.0495948 2.7709494 2.7025938 -4.3144927 4.770462 1.9261591 2.9072828 -0.29701224 1.0419165 1.5243095 3.4291353 -4.1185417 0.84557384 -3.070109 -0.09461218 -3.7597656 2.363287 2.7042804 6.641408 -3.09477 -3.63245 0.34591204 2.8601744 0.95697665 -3.9283435 -1.368588 -0.39849788 3.6801627 0.3022948 -1.621175 -1.7762809 -0.37851584 3.9100327 -0.8806764 0.98260254 0.6663951 -1.6683376 -4.8911204 -0.4641549 0.6128078 -0.42832294 -3.3456945 -3.1099741 0.7610402 -1.633658 -1.1834548 -1.9972831 0.4941768 0.2072261 -2.9369237 -3.6256883 -4.965978 -0.4858868 1.985154 -2.357796 3.3209713 3.720292 1.1055998 4.489484 1.2588586 -0.9049741 -3.801475 -2.1384804 3.5038776 -4.0595794 6.062987 4.7066135 -1.3767884 -0.6886517 5.7698226 0.931471 -5.2542706 4.1327887 3.6701155 0.27339524 -2.8579035 -4.0103087 5.2423625 2.9012985 -0.046083063 -1.062054 -0.7439923 3.9198105 7.866387 -5.935742 -1.9178777 3.6398175 -3.8790882 0.553828 5.396811 -2.734733 -7.075941 1.3323427 -0.11803482 0.62668157 4.9677224 0.3452698 2.0644388 -4.494612 -4.1163077 0.18522502 -2.1931653 -2.1100807 3.1661758 -3.6708887 7.7916603 3.8203926 -3.4690943 -3.0707183 -1.4162618 1.1591159 5.0752683 -0.14790154 1.502013 -1.824933 6.563468 1.6875905 -4.8393145 -4.3824883 5.687784 -2.5638635 -4.848031 -0.25544387 3.3085291 1.4128317 -4.899961 0.27262962 0.8882026 0.69521713 5.728771 1.4467802 1.7035394 -2.5298917 -3.9797873 0.14604223 2.7906122 0.9481948 0.4456674 -1.1103647 -4.082226 -5.375165 1.4575732 2.9054804 0.22073296 0.47050166 2.3745663 -0.05142343 5.5598016 2.7320943 -0.06164541 3.6706624 1.3672619 0.6137524 3.151007 -0.18353532 -2.8075824 -0.13250114 1.7304931 -2.1520875 -0.13352872 0.71616614 -5.3894777 0.7602585 -6.8416348 2.1154897 0.32093 0.20255762 -2.2966824 0.6820805 0.50866854 6.040693 -2.1924624 -1.5030924 -0.29842177 0.38712543 0.21470731 -1.62336 -0.4988955 -1.1922909 -0.08300092 -1.3697662 -1.070078 -0.21686226 0.42094725 -2.465167 -0.16678266 -0.020292297 -4.211801 2.3259132 3.8023906 4.099153 1.5669961 0.5634093 -3.6425743 -0.30937216 4.6766777 -4.295906 2.268975 -1.6461626 -0.7002481 -4.3542175 -2.1446636 -0.9135467 -1.9107963 -0.25287557 2.5441191 2.1919284 3.267251 1.3219643 0.45214725 -0.96135294 2.676963 5.0886497 5.082618 -2.2531545 1.2701902 1.8351188 0.16005456 -0.71526444 -6.4870257 -3.1254516 -1.6618667 3.6914248 3.975304 -1.8770905 3.3097854 -0.052099325 2.9618256 -1.0351216 4.712692 -1.488215 3.2926457 -2.6794624 -0.3070107 -3.7910166 0.96015096 1.0220319 1.5148121 3.3646517	N-formyl-L-kynurenine is a N-formylkynurenine, a non-proteinogenic L-alpha-amino acid and a non-proteinogenic amino acid derivative. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a L-kynurenine. It is a tautomer of a N-formyl-L-kynurenine zwitterion.
25201891	-1.9863944 5.1740255 -5.4417853 -5.761929 -3.9043875 -9.329728 -4.666572 3.816789 2.1361742 0.469141 9.090053 -11.980614 1.6963763 14.320702 6.7451587 -1.4583945 6.992526 3.71798 -14.01021 2.848857 -1.8972428 -10.233895 1.312926 -5.6450715 2.6450396 -2.3574357 -0.5286331 10.174607 -4.725074 -5.6372538 -2.5597517 -1.0726806 4.384162 4.627489 0.91631943 6.0468903 -1.8774537 1.3154064 0.8899509 -2.1824908 -0.39421856 -0.9873433 -0.7559134 -12.033502 3.5876796 -1.5884589 9.705973 -5.2300553 1.4718158 6.2526097 8.560862 -0.559517 2.370058 8.064757 -3.5232701 3.4181283 -9.437657 -7.3894663 -1.9191157 -0.987555 -5.8133197 -0.60243887 -6.24431 -1.4397256 -3.2308242 -0.6549463 4.7053294 7.4392314 -6.2335806 10.574193 7.1642027 -0.7540279 -0.6342217 -1.7804977 -3.8500843 -9.0715685 -9.382706 13.611675 14.619389 14.263625 0.72141504 -6.7788005 -0.7786274 1.3426114 0.32077485 -0.12826455 0.4323448 -4.2773485 12.915535 -7.104867 -2.1611195 -6.3563123 -2.5866232 -0.8146674 -0.6783295 4.8238587 4.696923 1.0759974 -7.1397963 2.2720103 0.02378577 -11.785056 -13.712148 -3.1888747 9.756149 -1.7594554 -0.74600846 -4.2572308 1.1010339 -2.4122968 -5.619761 -4.6738234 -2.4349906 -0.80389893 11.131732 -2.4970586 1.2798632 -5.8259 5.033256 10.539488 7.2390447 -2.8200355 -9.393838 -2.7172158 10.546394 -7.597443 8.243814 6.6480217 -2.82286 2.635757 5.517619 -0.21731602 -11.410442 -4.0939884 17.395334 9.067615 1.1466103 -3.8488152 6.340557 13.617264 -6.3181014 -2.7045043 -7.7292395 5.0909605 11.400396 -7.4961786 -5.2684093 0.5963183 -7.971139 0.5185237 12.352137 -3.5789902 -23.671253 3.3935955 -2.6843147 1.5253198 10.248528 1.5804565 -6.173431 -9.380921 -0.9649236 3.4113503 -3.7127974 -2.4977434 10.191552 -7.6219306 13.8263035 4.03863 -1.8151982 -8.128417 -2.449498 0.8472047 8.2848 -5.5963445 -0.65616524 -2.8942971 5.565922 1.339134 -1.4952393 8.046122 4.3264904 -3.6907644 -11.907039 -7.7680244 0.9541794 -5.5766306 -9.033285 10.448681 -1.5328554 0.596661 3.9818413 3.6822248 2.5347092 0.91630685 -12.316202 -2.574954 7.2871475 -5.615889 -3.0995061 -2.0089235 1.3319528 -14.664188 2.7891276 4.718706 -0.63848466 2.1809826 -0.78556275 -6.2035475 7.139642 1.6038322 1.1037875 13.511803 1.680542 2.6611962 5.7023964 -1.3513482 -0.36525357 6.408083 -0.18937552 -2.493344 2.2425253 -10.832331 -3.8107255 -1.2421293 -8.487274 -3.1455305 10.927956 -8.158396 2.499751 -11.298865 6.977178 11.225488 6.5702963 -4.484667 -3.518165 -1.0079248 -3.8355064 -0.13329424 5.2467656 -5.328164 -1.0085456 -11.795473 -10.572359 0.89529026 2.4718857 -6.3865237 5.9654207 0.19778813 -0.7656759 -0.8041916 5.113574 8.350642 3.1457756 0.8951485 -3.3612823 -1.5982296 4.4512415 -6.819813 4.0574 -8.268668 2.1528397 -12.007896 -8.538974 5.3522882 -8.09429 1.919672 3.438476 3.4808655 0.3877248 4.1796675 4.600178 -2.230422 0.5354097 17.926905 11.803174 -0.43185574 7.7745924 5.546146 1.7607137 -4.59029 -13.965362 -10.039934 -7.767973 7.7646284 10.343754 -9.9264965 2.1940465 0.38541526 11.363043 3.5682557 -0.454018 2.5548794 9.248656 -2.274628 3.8268404 -8.5251 7.510384 -1.6538761 4.102838 8.705892	3,3'-biflaviolin 2,2'-diolate is dianion of 3,3'-biflaviolin arising from selective deprotonation of the OH groups at the 2- and 2'-positions. It is a conjugate base of a 3,3'-biflaviolin. It is a conjugate acid of a 3,3'-biflaviolin(3-).
542762	-0.84031415 0.48163357 -0.84534264 -0.63664246 -1.8180447 -1.4571087 0.4673161 0.81142 -0.90193075 -0.26980317 0.8369776 -1.2380873 0.27855983 -0.6006445 -0.50895315 0.07352424 0.21946868 -0.31791508 -3.288108 1.1550046 -2.6714907 -1.2917247 -0.062193662 -1.589061 -1.3972554 0.2939339 -0.69650084 1.4529741 0.34805134 -1.3064828 -0.9425442 -1.2641627 1.5953331 2.4977796 0.96000713 1.3856502 -0.0045562163 0.7050173 0.99097246 1.6183257 -1.5063714 -1.2341324 -0.22846934 -1.4216796 -1.6482556 0.09179017 0.86654884 -0.5951718 -1.2181003 0.60020494 1.4865912 0.54131365 0.7073989 1.7275941 1.3436453 1.7915471 -0.527172 0.06394464 -0.31115308 -0.8322935 -0.095909074 -0.66541046 1.2174962 1.7492356 -1.3376926 1.3976564 1.9056488 0.04677727 0.7300474 0.9061593 0.65906394 2.473426 -0.8907001 -0.46848202 -1.1196363 -0.6742837 0.21424617 0.11354077 1.2322131 1.4351072 -1.0328076 -0.8844289 -0.25543052 1.2589927 0.82332504 -2.4304616 -0.5742692 1.403179 2.0683236 0.6837497 0.20704156 -1.1558924 -0.25150737 0.77516985 -1.0380269 1.7408433 -0.16501766 -0.7502018 -1.1616855 0.099621095 1.8457818 0.16591862 -1.3701621 -1.6485714 -0.3768664 -0.29822212 -0.9508681 1.0285107 -0.96079415 1.3910414 -0.39343312 -1.5672332 -0.5976515 -0.25547352 -0.7517983 0.19518815 0.0643297 0.95133746 0.8852163 0.8011683 -0.28083366 -0.7709558 -1.4939623 -0.772769 -0.2708289 -0.7382564 1.9027989 1.8888228 -0.6534683 0.067154884 1.4929261 -0.9726758 -2.7761078 1.6965657 2.0736372 0.7713249 0.2514603 -0.33026862 3.144878 -0.80681163 -0.12366785 0.45196414 0.246092 1.1692383 2.3074832 -2.7118392 -1.6607863 2.0595825 -0.41191128 -0.08532453 -0.32791358 -1.0176615 -1.5052917 0.4650042 1.0768127 0.48610735 2.5476313 0.40800086 -0.4414578 0.1828872 -0.89049083 -0.20862502 -0.59511817 -0.6710382 -1.1548804 -2.2545652 3.4332376 1.1486634 -1.474329 0.10271945 -0.66448313 0.97521865 1.3104833 -0.7749458 0.8036058 -1.6390028 2.226683 0.4057591 -1.4796083 -1.6352348 1.4688715 -0.506148 -1.5576253 0.46981525 1.4018002 1.2862816 -1.9821826 0.7272823 0.910184 0.6136675 2.4563947 1.5552671 1.2096019 -1.182227 -0.5267862 0.038506478 1.8231689 -0.3562083 0.16816819 -0.44080594 -0.9780772 -0.07223031 1.4647648 1.046854 -0.2624207 -0.5578255 0.35271528 -0.30276665 0.5526704 0.7048506 -0.8557286 0.95633376 0.6516392 -0.08141975 2.8179183 -0.20928839 -2.159218 -0.42668128 1.4544264 1.2493037 1.0799894 -0.30434042 -1.1157115 1.2381963 -2.1254559 0.11041364 -0.8929529 -0.53202385 -0.26860186 0.5486982 1.3551433 1.4534043 -0.38648635 0.5624741 0.7094172 0.12363091 0.6691317 0.41447502 -1.045635 0.6369256 0.15232521 -0.73208547 -0.6514092 1.371969 -0.44038594 -1.4668015 0.70659894 0.021129578 -2.7201688 -0.6194992 1.4781471 0.77824783 0.7026881 0.99942327 -0.86250436 -0.099198535 1.3616406 -0.926981 1.0767459 -0.0011897683 -0.04346932 -0.08605985 0.2986061 -0.39397404 -0.8728385 -0.69087094 1.1986092 -0.45638597 1.4910629 -1.2892033 -0.029954195 -0.695773 0.7431791 2.348772 2.8669448 -0.83748114 -0.48379982 0.1738113 -1.7505529 -1.1982191 -2.110458 -0.9401853 -1.0719738 0.30067372 1.2539425 -0.36864674 -0.7603975 -0.2867524 0.31899393 0.21989863 2.476782 -0.6630962 1.3049344 -2.6585588 0.37478924 -0.95379126 0.25220335 0.996404 1.8491483 0.0639656	Bromochloroacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by bromine while a second is replaced by chlorine. A low-melting (27.5-31.5℃), hygroscopic crystalline solid, it can be formed during the disinfection (by chlorination) of water that contains bromide ions and organic matter, so can occur in drinking water as a byproduct of the disinfection process. It is a monocarboxylic acid, an organochlorine compound and a 2-bromocarboxylic acid.
10231870	-0.57494205 3.8912542 -2.0718768 -1.9561595 7.642785 -6.3248463 -6.6702085 2.8768013 -6.541455 2.7912962 8.123699 -8.483742 2.1979864 13.762239 4.8147426 -5.166655 -0.49901152 1.7653259 -9.976903 3.6618094 -1.9324977 -2.7680452 -2.6915996 -4.1270623 -1.0346018 3.3264732 -3.04881 8.631038 -2.0001578 -9.443496 -1.2554826 -4.9246006 2.4601598 0.29005128 1.9440007 4.8617463 1.9815334 6.390045 0.269284 0.5960188 -2.6534295 -0.25617558 1.2803708 -1.8410394 -5.6524124 0.64983726 8.035822 -4.9449525 1.8084269 -4.4779897 5.897241 -2.7164474 5.2328653 0.59035546 -1.0722765 -3.7213843 -4.934534 -3.6168606 -3.7798986 -2.4714985 1.3568996 -1.728647 -0.93272644 2.298524 -0.29921567 3.941592 -3.3437893 -1.644749 -3.347367 -2.2828271 0.87001264 -0.24780264 -1.536933 0.38262045 -0.017811585 -0.31704256 -8.644695 6.4378734 5.901453 7.925335 4.570712 -1.7785883 0.66047156 3.6336524 -3.0694952 -0.077789605 2.441236 -3.5977108 8.926195 -2.5149689 -4.1932535 -4.9785695 5.185027 -2.076684 -1.1714891 3.4329903 0.3159423 1.7102305 -5.5992436 3.052154 -1.2066255 -3.600449 -2.9790494 1.0341841 -3.1598463 3.7507486 2.3316379 -5.967344 4.7675447 6.5201488 -3.069226 -1.3964534 -9.294124 -6.469592 7.902983 3.0865583 3.181016 2.4763823 1.8172519 8.098077 6.460995 -3.4430053 -3.2728317 2.8771396 7.5719137 -17.024103 8.642102 8.698105 1.4077686 5.015467 4.8732066 -4.029057 -7.2260723 0.36895746 7.3905263 6.4096923 0.09983781 -5.62637 4.631078 5.164877 -3.0367882 5.4127307 5.9794536 2.1708817 13.036532 -6.095275 -2.1146207 4.915209 -6.1411715 -0.075061835 9.658745 -6.556923 -15.938261 2.04248 -4.392351 0.6983191 -1.1124686 1.8050122 7.425217 -6.364834 0.5143012 4.952604 -5.336072 -4.237956 8.45499 -1.1373304 8.35016 7.103557 -0.09062801 0.15946437 3.7952209 4.3844137 6.3636103 2.866992 3.577071 -0.5634515 9.404626 -0.63079685 -7.8792796 -0.71274424 6.0144043 0.7952522 -7.226419 -11.392553 5.6125674 -1.6892517 -12.971561 3.7105744 -3.2384596 0.83126384 14.123688 2.1198995 -1.4052212 -1.9591808 -2.1908042 -1.2757452 2.0909982 1.1379278 2.1575785 1.5401235 3.6063585 -9.494459 0.2953786 -1.1209376 4.8302746 1.7520322 1.4580908 -7.2053137 7.1509237 -0.3874026 -1.7014508 6.1932063 3.336625 0.4082923 1.982981 2.685741 -0.09883236 3.7006829 0.659244 -4.427046 4.348243 -5.0230103 -6.793886 -5.2956514 -7.1687307 -1.8999724 0.42555788 -5.0725026 4.105784 -1.3443456 6.4522777 7.515831 4.0086117 -3.3467722 0.42807245 -2.7795615 -1.8981392 -0.30094263 -4.7980466 -1.9618623 -1.5246269 -7.9165606 -5.0393686 -0.4701105 0.1985628 0.6500784 4.148348 0.9597676 -4.7202272 2.731318 1.519923 12.791405 6.1019406 -0.26025298 -1.702284 -0.45634764 4.484969 -1.5093691 -4.682962 -11.214561 2.210117 -5.5502267 -8.1205435 -1.6676656 -1.9078418 0.9575955 -0.055344224 1.0546329 2.5326426 3.0874114 -0.061942834 -3.4915738 4.581874 11.0496645 5.347967 -0.16442788 2.8872597 7.863306 -0.048318505 -4.297264 -6.8268776 -4.2562804 -5.6689305 7.034534 3.5369244 -0.13969195 5.374851 -0.6478687 3.3001485 1.8558555 3.8263505 5.148601 6.489955 -3.342636 6.9444847 -5.5882235 -1.4072887 5.4651537 4.0672 3.9531524	Po-Pro-1(2+) is an unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a pyridinium ion.
91820517	6.309416 19.690983 5.9798813 -8.877944 7.277985 -25.978844 -5.593469 16.85214 5.2558064 13.41445 18.187807 -15.210979 -0.8186133 11.658711 8.664973 -10.470754 7.0873904 -0.47319317 -32.96971 13.053552 -22.555769 -19.917713 -18.085524 -17.90307 -14.895073 6.9388957 4.5352407 19.106955 -9.329256 -15.008914 -2.25213 -2.8637047 4.0766644 15.937886 17.270855 8.83536 5.0313425 18.27599 0.1539823 4.217127 -14.831649 0.29890555 -2.493773 -10.502734 -16.30053 0.40932778 12.164306 -2.0554104 -3.7249537 9.872307 23.685009 -0.9501579 13.899521 11.2999525 16.697792 -4.048772 0.04548937 -3.9395132 -10.329862 -11.546162 4.4838524 -11.802486 7.978826 11.896589 -3.2764275 -1.3671513 7.8111963 1.8156174 4.516606 3.9369204 2.0587845 7.662949 -18.823303 7.121066 -3.25815 -0.42981064 -20.305182 9.547005 8.707087 8.427957 -6.8046966 -12.931625 -1.5816156 5.401523 2.5606427 -2.7512736 12.435978 7.84672 17.645939 -8.804114 -4.733669 -3.1270237 5.473214 3.1306555 -6.905364 1.2040005 15.550571 -1.4265164 1.8563528 2.9658275 9.667013 5.7438097 -13.083588 -2.6839223 -0.20150678 -3.1522973 0.5664176 -4.451523 8.763744 19.574944 -19.519644 -6.526427 -12.552173 -2.2188752 18.129652 -1.6352665 -0.55957705 -1.7962697 13.579445 14.537197 19.54784 -3.241732 -27.209545 -1.6618898 14.510356 -24.374031 28.42692 17.299133 -2.6498861 20.066954 13.07855 0.9024223 -19.524776 16.559525 27.101648 4.7616763 6.2770247 -2.3316283 27.398413 16.998703 -1.8056538 -6.6512117 3.871489 17.747074 29.662954 -24.365072 -4.4382625 25.116293 -24.152119 4.044473 18.663992 -0.15272173 -27.144836 1.7239349 -6.957717 5.995185 19.797249 20.131557 20.471497 -13.123626 -13.82643 2.8971817 -19.793373 -12.092594 11.96023 -13.474771 30.413496 12.076321 -18.585001 -3.135813 6.5062428 11.880618 13.671113 -7.9215636 2.5129447 -8.046921 24.12285 9.186389 -0.86682194 -4.1778693 4.992813 -2.1024506 -10.789097 -4.552687 12.957329 -0.6652947 -5.0021324 -1.5962757 2.406661 0.2942461 17.255001 11.865151 2.4342086 -3.2679467 -11.100228 4.2882566 3.7780626 -3.9943275 -3.7378135 -3.1120627 -9.149782 -14.944435 11.902538 18.268406 1.4455296 3.7479413 2.4117954 -3.147441 15.66256 14.174888 1.8399086 5.676244 -0.13165209 3.4789395 0.5083569 10.422689 -5.75292 8.827939 12.75868 -1.6797249 -0.9018291 -12.092147 -11.253133 6.526829 -18.19594 -11.160676 -0.41199392 -0.7746451 1.1063927 -5.0638113 -0.21218097 16.174765 -4.8207555 -7.601142 0.048778877 2.1646268 16.992321 -4.2956066 -0.59784555 -5.000951 8.4334545 -2.0387216 -3.33397 -7.200625 13.710859 -2.7911327 4.01737 -5.933281 -3.70156 -0.29800063 14.307309 10.676509 6.721868 0.16561686 -4.507008 7.931927 5.615774 -21.47167 -4.107965 -6.558359 -0.5666348 -10.05599 -4.7031126 -1.6380601 3.596119 -4.00154 5.3122034 4.65697 10.105958 -4.085963 1.0057255 6.304821 14.432523 3.7017627 25.71073 2.9096482 1.3711952 -10.681804 0.62024283 3.8252327 -0.37692294 -10.389968 -10.9234705 2.3811448 16.028074 -11.069631 1.3068023 -7.8409677 10.535815 -4.757001 17.1263 1.078439 16.526735 -6.4584765 4.7284875 -17.671375 -1.9232887 7.5820217 7.232744 8.904145	Dihydrocaffeoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of hydrocaffeoyl-CoA; major species at pH 7.3. It is a conjugate base of a dihydrocaffeoyl-CoA.
6918141	7.8786373 8.878197 -0.47481364 -2.8642905 -5.910451 -5.9002957 -5.0363398 1.9675753 -1.4068587 12.755359 6.931983 -7.7536836 -1.1307588 14.399666 1.9319196 -0.5400444 14.752781 -1.2871844 -12.788879 5.517969 -9.904387 -8.962737 -8.1608095 -9.80422 -11.294866 3.1482253 4.173476 21.016235 -2.6202283 -4.652411 1.1329638 0.94672656 -1.0591668 9.021856 16.514776 0.9951989 -0.078935236 6.292136 -6.405964 1.7363122 -5.3295636 -3.3645737 10.548815 -1.9655054 -5.7016788 -3.2055113 3.9459589 -0.625726 -1.3574127 7.7953672 8.393943 -1.5232544 7.9785986 0.9800402 3.835749 5.835843 -0.3082049 5.0846443 0.43232718 -2.6782982 5.46452 -10.312744 -2.3524907 13.908979 0.4059455 -1.2908871 3.7531059 2.6912012 3.2781847 -6.517136 -0.7747804 3.1680653 -7.9137774 1.462436 3.6920009 -4.027306 -6.58126 16.140759 6.320725 3.4760919 -5.657222 -1.7687415 0.56079185 9.185377 4.0725226 -5.4009156 4.715957 -3.03719 19.233244 -7.754351 3.120603 -1.5483791 0.36740834 1.6302955 -4.2849245 3.0667703 0.8119412 1.9494226 -2.249595 2.306357 5.6781163 -4.7807894 -9.786302 0.85647756 3.2663753 6.578755 -6.789677 0.5236989 0.46398813 10.420568 -10.494533 3.0877838 -2.8370478 -4.773839 5.0340796 -7.0966353 -5.2619333 -0.1587153 9.396651 12.759917 6.628909 3.8304365 -5.2804303 -3.2406056 5.4324875 -16.62781 13.334282 7.544979 -5.8848414 11.685789 7.0025754 -3.241075 -12.856405 3.7110722 13.238085 2.2720883 5.413525 4.796241 13.234974 8.461374 -10.587356 0.75203687 3.9923983 9.155803 9.48655 -10.897515 -9.47652 11.857069 -9.280106 1.1657765 -0.60285294 -4.715713 -11.459589 7.7834396 2.546258 -1.8527102 5.86882 9.047111 13.190167 -4.6703267 -8.940562 4.8266 -8.120523 -6.814173 -6.5686197 0.44278345 14.181493 6.9400544 -4.8244104 -0.7157166 1.3443677 9.985969 1.3714498 0.56693894 -1.9314497 -4.3002005 5.538419 10.403727 -5.8667474 1.1072325 0.5893335 3.2631977 -8.67329 -1.6659694 5.48606 -0.8248707 -2.484721 -1.3154486 3.885923 3.7617218 8.174788 10.580293 5.439143 -3.9620576 2.4607737 7.129151 5.990074 -0.8540796 4.881707 6.8706155 2.4659014 -2.1012344 7.4295974 8.914143 2.8509648 1.3164194 0.68111235 -5.617439 2.7937248 3.3530843 2.224603 -0.71291614 -3.3049674 -7.816139 0.9142806 3.6615393 -0.9105319 -5.228939 4.367589 -0.52366173 4.0678864 -2.7221482 -4.466795 3.6333637 -8.702464 -8.140266 -7.3846107 0.23321807 0.19382767 5.9255586 1.9698799 0.91193324 6.706026 -1.3377433 1.4105984 1.2653232 7.81756 -0.26784205 -3.290502 -10.4707 -5.8645344 -4.322439 -3.0799704 -1.7627044 -0.95210874 4.798286 0.49371666 1.119025 -4.558715 -1.6775485 5.908389 6.432492 0.21299304 5.9124455 1.3616807 4.388684 7.037459 -9.46441 -4.5878563 0.7555828 -6.3400793 0.1264383 -5.8984966 -3.5388513 -4.3545437 -2.4742856 6.7630553 -1.7089907 7.9898653 0.43591416 -3.7671845 -2.909304 -1.7623744 7.751681 7.9253607 3.3334424 -3.584365 -0.13492757 1.2972188 -6.5559764 -14.432198 -2.6673636 -6.0729923 -1.1540612 5.3448 -7.761262 -10.853382 -5.0061955 12.645122 8.439656 3.7835598 0.114597574 15.929802 0.81834435 -0.09895972 -15.659993 3.2538376 -0.44657633 3.0009208 6.0858397	1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3 is a hydroxycalciol that is calcitriol with a 3-hydroxypropoxy group at position 2. It has a role as a metabolite. It is a tetrol, a member of D3 vitamins and a hydroxycalciol. It derives from a calcitriol.
14237660	-1.2902012 2.7815967 -2.8460255 -2.5402942 -0.36714518 -8.246724 -7.284592 3.7380319 -0.61616546 3.7009842 7.875028 -9.4884815 -0.92849916 12.29714 9.037426 -2.702329 7.573133 0.5238286 -12.472305 3.6841805 -4.6626997 -9.51511 -1.1366788 -3.490569 2.4887714 0.57882917 -2.004098 9.340121 -2.3605065 -5.691617 -0.55257064 -1.1560467 4.0786533 3.9300504 1.816971 3.6225436 0.09660122 3.2042496 -0.08540092 -3.6114373 -0.9306326 2.7646325 3.144595 -10.339087 2.9503984 -3.520164 8.008202 -4.3062153 1.3650913 7.3885026 7.407709 -1.82158 5.831806 4.8127565 -2.3622255 4.2696443 -7.1237073 -5.1555753 -3.5875714 -1.1300416 1.6905435 -3.629385 -3.6500442 1.5805955 -1.6469991 -1.5513492 2.9626045 3.968578 -1.7881299 4.5220823 0.6150721 -1.778445 -2.2244208 0.6163112 -1.1530411 -5.518121 -5.2065463 11.630024 8.647498 8.225501 2.9193442 -4.136926 0.30503803 1.5559468 1.8876598 -2.0293684 0.53539115 -4.424524 10.32766 -4.742121 -0.19181375 -7.333457 -1.2393842 -1.9979815 2.925826 2.3786776 1.2015656 2.0238512 -6.7937284 -1.0112779 -3.3566587 -10.500013 -7.1866503 -1.7232348 7.694239 3.1079757 0.07573357 -7.3010817 2.3040874 -0.046512097 -6.237925 -0.9658445 -3.160804 -1.0113574 8.848129 -4.334526 1.9981573 -2.9099355 3.5972826 9.74859 5.1057725 -0.43756393 -4.4694653 -1.3742381 10.348235 -8.929964 6.5174246 5.8521667 -4.6143975 4.0117965 3.7116597 1.6258452 -7.5327907 0.5555502 11.481264 7.0992093 -2.0885434 -3.6118112 2.3467634 9.830318 -3.9034483 -2.317559 -2.0601294 5.845006 10.122746 -7.436809 -2.398271 -0.7953823 -7.051662 -0.9556821 8.085698 -5.641655 -15.084424 2.6878874 -3.9504266 0.48352113 5.5175514 1.0574932 0.2540987 -9.126086 -1.2921842 0.7254567 -1.3086907 -5.1431394 8.740737 -1.6787387 11.464707 4.8991055 -5.047536 -5.7656913 0.3168829 4.4728684 6.2522697 -2.3242056 1.3774667 -3.000395 3.1865768 1.1664592 -4.508438 4.3472085 4.6406393 -0.42501873 -10.992242 -5.316543 4.149744 -0.9566664 -9.856266 6.305292 -0.39493608 2.0246313 6.5742073 -2.0203245 -0.06723492 0.6181867 -5.4902873 -3.549153 7.082539 -1.1892624 -2.3239176 -1.2234566 1.409414 -9.899777 1.4829693 4.361786 -1.3461518 1.2964635 0.11421707 -3.6819274 5.1568823 1.7641702 -3.4129884 8.613039 0.5915245 -2.7138338 6.0123363 0.4939487 -1.3596233 4.702701 -2.7204542 -4.326035 3.6847441 -10.809808 -6.9022865 -4.634372 -5.1823215 -1.8474622 8.937948 -3.424483 4.3116355 -4.3541555 4.934785 11.376133 4.963529 -4.619453 -4.132634 -0.8009372 -2.0908349 1.2687752 -0.5270787 -6.827455 0.09491869 -6.2791095 -8.125771 2.0195293 -0.8273621 -3.6449225 4.1923447 0.7731804 -5.6999354 -0.5663233 1.9998498 7.342045 3.5552936 -0.09998891 -3.7378964 0.54439175 4.6860123 -4.616631 1.7008059 -9.052198 -1.6222951 -5.4189644 -6.438086 6.6619163 -9.600384 -1.0896614 -1.348274 -0.54580104 0.47804883 5.1647162 4.7232122 -3.9085834 -1.6279006 12.222481 11.715755 -3.0605116 4.7595468 7.7517343 1.3504443 -1.9979608 -11.124039 -6.9290657 -4.618689 9.517138 5.741392 -5.3303227 0.20800817 1.3685087 10.121155 3.5956674 0.88277894 1.8694222 9.619837 -1.3855386 1.4382104 -6.468082 4.7540607 -2.2239223 1.6350236 6.425665	Isoderrone is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5 and 7 and a 6,6-dimethyl-3,6-dihydro-2H-pyran across positions 3' and 4' respectively. It has been isolated from Ficus mucuso. It has a role as a plant metabolite. It derives from an isoflavone.
271	0.21683812 0.1638388 0.17628913 -0.06785363 -0.14975578 -0.011663381 -0.13707584 -0.034357537 -0.1236682 0.1699411 0.2819559 -0.090794854 -0.1404647 -0.10494042 0.018515946 -0.07532318 -0.0362316 0.0046119527 0.13466755 0.13427563 -0.22389652 0.04347914 -0.0691735 -0.0328328 -0.04782996 0.14695004 0.00026831968 -0.026079271 0.06614859 -0.043864205 0.056083534 -0.12730514 -0.049042903 -0.034918267 0.020918557 -0.033276998 0.09031784 0.107498236 -0.11972556 0.19282147 -0.19150594 -0.16698731 -0.13169394 0.12845002 0.2351164 0.17680599 0.24950822 -0.2654057 -0.20440337 -0.12431358 0.17674619 0.07207545 0.10323953 0.008598735 0.08610916 0.11636392 0.13236663 0.098899074 -0.15954393 0.1014413 0.19897676 -0.19450971 -0.036469933 -0.040686738 0.04281407 -0.010714322 0.057934206 0.111210406 -0.13449265 0.014887653 -0.035884842 -0.09903183 -0.1687094 -0.044110876 -0.07982329 -0.12760863 0.02638053 -0.08626988 0.2576498 0.073789895 0.063033685 -0.035908304 -0.11874415 0.046234194 -0.018959915 -0.33769283 -0.0032784636 0.191198 0.10269857 0.23466896 0.038407937 -0.18762143 -0.15249069 0.004704348 -0.19633505 0.25455615 0.010013061 -0.06938778 -0.019898226 0.01860699 0.21978073 -0.15092327 -0.16107231 -0.06431201 -0.034105856 -0.15020218 -0.088417865 0.22721623 0.059265908 -0.049204484 -0.12545955 0.033806838 0.05144019 0.026048705 0.23855543 -0.03395433 -0.12306375 -0.0035251186 -0.010881656 -0.004313129 0.23796631 -0.05569938 -0.11335758 -0.059772402 0.03950053 -0.016656639 0.12044795 0.118179426 -0.11709364 -0.04900613 -0.006014447 0.022401692 -0.081133105 0.003207697 -0.058185115 0.01850459 0.2024065 -0.2124997 0.025624283 -0.1884124 -0.09905983 -0.067827895 0.05502861 0.05373338 0.13130216 -0.040147386 0.07255002 0.098505124 0.17583789 -0.02859348 0.0032603086 -0.15883225 -0.09909579 -0.13919604 0.008814574 -0.016360061 0.090211436 -0.060418207 -0.17778546 0.15905437 -0.009443018 -0.019820346 -0.037256863 -0.016805997 0.08636854 -0.040929526 0.17605802 0.015340705 -0.066270865 0.008591505 -0.03918606 -0.00033834536 0.12597764 -0.025096422 0.036152553 0.09003775 0.18799433 0.17841211 -0.08186487 -0.10724858 0.04504527 -0.003076926 -0.1200582 -0.102754615 -0.111839876 0.02470482 -0.097802594 0.19995192 0.17135268 0.013769475 0.08978975 0.17409109 -0.08687183 0.09133681 -0.15022205 0.01819606 0.20513101 -0.044756763 0.0385601 0.08487726 -0.049923837 -0.20094572 0.08975919 0.25164056 0.05595387 -0.08152494 -0.009568374 0.10185449 0.082742065 0.18254654 -0.100904524 0.0415373 0.05674978 0.1091656 0.03239502 -0.07699602 -0.10033097 0.044481944 -0.040230013 -0.10538408 0.14781372 -0.20166737 0.0049044243 -0.03780841 -0.061575152 -0.09839239 0.20378731 -0.050010514 0.08396125 0.062784314 0.20923835 0.22264725 0.041642923 0.14244251 0.14461698 -0.13582766 -0.09112513 0.13830143 -0.09251202 0.11753775 0.196321 -0.2996796 -0.20913436 0.017319549 0.20675315 -0.06992714 0.004020715 0.16556206 -0.306713 -0.08257615 0.014815029 0.2695356 0.27139494 0.19841275 -0.10535991 -0.09350285 0.14007598 -0.085921586 0.15468135 -0.010256624 0.13652223 0.0152053 0.27851194 -0.07300231 0.002114708 -0.04281043 -0.056134924 -0.042115383 0.1711199 0.10745138 0.20759976 -0.02352889 0.08484703 0.17260328 0.37956777 -0.1259644 0.16022015 -0.017382136 -0.18509279 0.018221008 -0.062297888 -0.08716364 -0.21650454 0.08329484 0.25377995 -0.07862272 -0.021806331 0.017410818 -0.04824233 -0.00031889472 0.20189273 -0.07507444 0.101055294 -0.35886955 0.067905664 -0.14404055 -0.17878054 0.08208706 0.32467473 -0.079158634	Calcium(2+) is a calcium cation, a divalent metal cation and a monoatomic dication. It has a role as a human metabolite and a cofactor.
86289250	5.0713162 5.1407604 2.661897 -6.8537745 3.0150635 -5.492714 -1.9238193 7.494033 -4.5535975 4.8092947 8.082108 -8.971635 0.09557277 -3.0228083 -2.206608 -5.141559 -1.7127509 5.326012 -9.986767 0.44174808 -7.8593183 -6.132194 -2.4114313 -13.090396 -4.7253876 8.129279 0.15691566 9.979172 -7.835958 -5.63675 -1.2128272 -4.3373623 -0.34900898 5.8745346 7.022489 7.02979 -4.106304 16.009275 -4.2486153 7.3151135 -5.1695247 -7.6519246 -0.6530869 -3.3339546 -10.063205 1.1743709 0.12310512 0.4414579 -1.7671313 4.624242 9.257782 2.1300375 6.54708 5.6213737 6.2685328 -7.8023033 1.1573205 -3.0158362 -1.9316068 -3.7453396 -1.2436155 -10.691662 1.4547694 12.321561 7.047832 1.1451124 -0.622804 -2.0699923 4.624549 -1.6164149 0.02272959 -0.58396494 -5.3346243 6.3445506 -1.7585863 1.0993867 -3.4475129 6.1805677 1.388522 1.4438376 -6.404658 -4.338115 -0.39751232 3.94675 0.6329796 -0.87866783 5.5139003 5.08325 14.208737 -4.979816 0.8407029 6.5757565 6.0542593 -1.3617787 -1.4239482 0.5674541 5.0152273 -1.8489479 7.0378623 7.816645 6.9498205 5.406027 -5.802175 -2.4991207 -10.876657 3.428905 2.0344682 -1.4489383 5.104205 11.818172 -6.9841356 4.2897563 -8.553761 -0.29601136 4.4355145 0.09193373 -1.337355 1.2563732 5.6324553 9.384318 13.534834 2.6834779 -12.001468 -0.6516749 3.9982426 -16.275877 9.862251 11.232622 2.5720577 7.9282713 12.635994 -7.02736 -5.411792 7.1107645 8.431219 -0.8405585 7.645327 3.1141589 14.5625105 0.68359834 -6.04142 1.7810063 -1.3810918 5.0204806 12.102992 -16.491161 -4.547051 14.037532 -7.9887953 2.5530262 4.9330096 1.8966596 -6.394908 -0.2751348 -5.036347 5.4986234 7.3974996 12.367872 14.826806 -0.3258794 -10.273521 3.0526254 -8.485671 -7.6965666 7.724589 -0.91158795 6.968097 8.604331 -7.757008 7.605417 6.3568196 10.074455 0.5367803 -0.7589641 -2.9593256 -2.5113704 15.448423 5.6348786 -8.550154 -12.886943 0.8551882 2.8315554 -5.5529413 -0.58049583 6.627235 4.394855 -0.87127954 0.9221585 4.643553 8.204612 2.8520164 13.7920265 -2.1437528 -0.56281114 -2.9031193 0.5957266 1.312265 6.1290364 1.6308833 0.73174185 -11.297971 -2.5850966 4.7112517 5.446029 3.6601038 -5.5116267 0.06922835 2.3067284 1.1445917 4.076822 -5.239892 -2.6444743 4.5673556 -9.308054 -0.6412919 -1.5884026 -6.9936676 -0.43773693 10.358211 -2.072015 -4.2494664 5.5914373 -6.079451 4.6349196 -17.54309 0.44854692 -3.6354551 -0.7077707 -6.735664 5.4281464 -0.24979168 3.532238 -5.800131 -4.536066 0.3049478 0.37637246 12.402174 -1.2862692 -4.021983 1.1057719 1.1664208 -2.1033156 3.1136594 -3.0891998 5.464078 2.5857773 3.1326869 -0.99023837 -1.8794439 6.487741 5.5619073 -1.4501702 -0.164528 -0.17346191 0.10769108 -2.2971869 3.9670515 -8.81414 -5.805771 -4.515891 2.265956 -5.420251 0.6875893 -5.0734 8.108117 -1.3386091 -0.50105035 -7.242457 5.96484 -4.5158725 -4.6346054 -1.9331907 4.612952 -0.07925291 4.397463 11.756567 -4.158867 -8.795662 6.460325 -1.9109683 -2.8217914 -4.1356544 -6.132623 -3.6519945 8.592908 1.8100063 3.5127153 -1.936552 5.78811 4.6004567 8.964277 3.1233873 6.089953 -0.82967633 5.332728 -6.971221 3.267172 2.1429763 4.950405 7.5387506	1-heptadecylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-heptadecylglycerone 3-phosphate.
6029	-1.8819108 4.8944426 -0.062082216 0.52353585 0.77155757 -9.830316 -1.1626725 2.8042932 6.157384 0.7281288 1.0695946 -5.2841487 -3.1505637 8.330842 0.80425775 -1.7431132 2.5405216 -1.4169968 -12.761444 5.6883283 -4.0342236 -5.542031 -5.601859 -3.058385 -3.2805686 -0.65857923 -0.55090827 3.4335954 -0.5655796 -4.697579 0.20042543 -1.1261214 3.0302737 3.5859478 7.406261 1.505879 0.22609086 3.1895545 0.3199691 -1.0018737 -2.941023 2.1945918 0.07024582 -0.8568861 -3.4394395 -0.16781087 1.0847626 3.0367892 0.20407231 5.940211 5.2447915 -1.106188 2.8174238 2.0404902 3.5273952 -1.8854078 -2.126743 -1.308197 -2.5922372 -0.71156305 0.14295712 -1.3461303 1.5964926 1.5829222 -3.5378299 0.8724396 0.79994464 3.6498532 0.34749264 -2.573678 1.6271669 2.4165688 -3.1403058 1.6160907 -1.2078753 -2.4441683 -6.156047 6.047132 1.2732285 2.6618245 -2.0723646 -5.5558352 0.5414203 2.3732977 -0.033631872 -1.0218973 5.333304 2.5328486 3.8490682 -3.949572 -0.74810445 -2.040372 1.0630201 1.5244238 -1.3308563 -1.099157 2.3444505 0.81761277 -1.5236586 -1.2187538 0.24105772 0.3981191 -7.665419 -0.53905016 5.486306 0.6511283 2.0712726 0.19540685 0.07194824 4.093143 -3.6889658 -1.1947472 0.270586 -2.1347966 7.338346 -3.5095592 0.020139337 0.44094756 5.39316 5.049774 5.167773 -0.58464956 -8.384072 -2.822373 4.5111175 -7.2947993 8.803084 4.3494706 -1.8843968 5.7297974 2.0420945 1.7281407 -6.7426605 6.6043587 12.164878 2.1421947 3.657586 -0.13162047 7.0265927 8.254084 -0.79859614 -1.4103587 3.7015533 3.465571 11.866306 -1.6327541 -3.2314904 8.286941 -5.9999995 0.44607934 6.2284346 0.6626021 -9.849234 0.2980624 -0.5634564 2.040621 8.769025 3.4911563 6.963275 -4.215069 -5.47379 -0.106664196 -7.5368505 -2.6011624 2.6101475 -4.288754 14.444237 3.342339 -4.734033 -1.5262123 2.369986 2.0284405 5.4458017 -3.3005638 0.6014527 -1.1420903 5.9068527 2.9845123 0.53086954 2.8505168 -2.2113054 -0.088068664 -4.257386 -0.72645044 3.0535889 -3.992794 -0.6344334 -2.5259135 0.8576733 -3.0546672 6.6754217 0.9556173 1.2658217 1.0650042 -2.165595 4.3117995 1.5735956 -1.4876289 -1.2045742 -0.05324316 0.20468909 -3.5630636 2.5881898 5.5141954 3.2153845 1.9314406 0.8589281 -3.2844996 2.4893172 3.3920655 2.4917622 1.1708901 -2.0104277 1.6409256 -0.08613503 3.5899563 -0.2906616 2.1142359 0.49027532 -3.9305458 -1.223449 -6.4831295 -2.6324093 1.5031624 -3.613646 -4.692358 -3.1773174 -1.7350168 1.7219192 -2.6136134 0.61151725 2.5212255 1.4759996 2.3649197 -3.564372 -1.5138035 4.813818 0.830228 -3.6787205 -2.3612964 0.3616982 -4.9706697 -4.322476 -0.5808809 3.0927389 -0.10808901 2.5802228 -2.3277638 -2.1871884 -0.6134827 4.939255 3.6815276 -0.63352495 1.762807 1.4174254 4.292916 0.51920235 -7.4575434 -3.4912417 0.2659577 -3.052186 -2.4272861 -1.7162467 1.8008299 -2.2122025 -2.280699 2.1724048 1.3249657 2.2402015 0.01920174 1.8434023 0.4359461 0.6214482 1.6461823 7.662185 5.1885605 2.112228 -1.9487469 0.7950861 1.5277395 -1.4003572 -3.7183244 -1.5968587 0.8361537 4.4333606 -4.597922 -3.249212 -3.0870044 5.782182 1.8293669 0.5908916 -1.8211739 10.017271 -2.4349616 1.2801777 -5.438112 -0.8123618 -1.9465271 2.0540073 2.5115073	Uridine is a ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a fundamental metabolite and a drug metabolite. It derives from a uracil.
10467187	-0.45320955 1.7089938 -1.5102937 -3.926096 -1.9524297 -5.5004163 -3.7301664 1.791822 -2.0032187 3.443778 8.196521 -6.231386 3.7361557 5.860102 5.444957 -1.1771035 4.506652 -0.59480435 -9.706282 1.667673 -1.4375246 -5.489089 0.005049169 -7.1074142 -0.88263863 -1.4624684 3.1058877 10.130891 -3.1105242 -2.8852766 -0.8692988 -1.288227 2.4968793 2.4773836 3.925268 3.8445494 1.8708508 2.4811554 1.7496868 -0.5135223 0.66927886 0.24423575 -0.573361 -5.891577 -0.50658715 0.18145922 3.7724864 -2.0266948 0.8544238 4.694525 4.8547125 -0.57255024 1.9673411 4.386753 0.6133791 0.9957172 -5.106304 -0.69193995 -0.6664281 -3.155773 -0.24770331 -1.9189025 0.07765844 3.7090402 -2.541233 0.8012012 1.8819114 0.26735198 1.7973661 0.89187783 4.663536 0.5782712 -4.649067 -0.01707324 -2.6888208 -2.5369296 -6.902691 6.045214 6.1631494 3.5436676 -1.12696 -2.401513 -1.8372384 1.5534773 1.2507237 -1.3657111 -3.3820882 -2.6634965 5.6098223 -1.5914121 -0.85798955 -2.4829936 2.810045 0.85061896 0.61732084 0.0047637895 2.4144647 -0.65575933 -4.0826488 -0.5521243 2.5737305 -4.5518036 -6.0295887 -2.103056 0.93167746 1.8976997 -0.9102882 -2.1489015 2.699172 -0.8839376 -1.8341974 -1.0125766 -4.898156 -2.8277776 2.665856 -3.4402936 -0.36805183 2.8345423 2.3899846 7.497587 4.2289543 -0.42679012 1.7141535 -0.9906905 4.517839 -6.5159936 4.677444 5.092013 -3.6748443 2.6540763 1.9390357 -0.28045237 -8.276914 1.1818151 6.966523 2.7847404 -1.5071476 -2.2153223 8.553061 7.0989027 -3.1955183 -0.2633152 -1.5963583 4.0107503 6.0312896 -11.353901 -2.9950023 0.80241585 -5.955695 0.8651869 1.6541283 -1.9147859 -10.745124 3.4709926 0.81854963 1.2338598 3.741542 3.4981303 4.4577003 -5.3958774 -5.7691975 1.5528381 0.558077 -4.3419847 5.0269895 -1.8600475 5.428437 5.956256 -2.8912497 -1.9761356 0.26853323 5.739481 3.175992 0.737666 -1.4230527 -0.4952249 6.0300007 3.2639697 -3.3788795 -0.0021609664 3.062033 -2.803493 -8.06908 -2.6761427 4.1196184 -0.9608572 -5.7485504 0.8403041 -1.0757344 1.0140613 4.094851 3.2279994 2.8348527 0.015619218 -1.3964018 1.8562976 6.115364 -1.6069046 1.0830946 0.48926997 1.3422985 -3.0818892 2.5034087 2.63196 -1.8721521 -1.7796791 1.4729383 -4.0250816 3.919557 -0.11713874 -2.5306082 4.586085 1.654502 -3.5010388 4.349056 -0.4106702 0.20757556 -0.17640609 1.7884176 -2.1431801 1.0878341 1.0123581 -6.169073 2.2159762 -5.209563 2.2102852 0.82679963 0.6805657 0.63180315 -1.0289898 2.8442473 5.2970376 -0.21562487 -2.584008 -1.723327 -0.74290323 -1.379252 -1.821744 -3.1038723 -3.7786965 -0.20877983 -1.3723949 -1.4150039 -1.1130869 0.8902288 0.9684347 -0.10093509 0.3006506 -2.429233 2.7562687 1.6113166 3.8449535 0.6316042 1.08266 -1.6884593 -2.8354585 3.3089364 -4.0705805 0.054935887 -3.7529643 -0.26568377 -6.713763 -4.7820053 0.4945997 -5.1178007 3.1861725 3.6335227 1.892422 1.6713023 0.89646804 0.19718961 -2.4577496 1.2413262 7.862901 2.3759046 0.46115425 1.5354589 4.351658 1.7913496 -0.662887 -8.62006 1.6865575 -3.5659163 2.3825426 3.8426178 -3.3129623 2.2002487 -0.032175653 5.4105544 3.4811757 2.817731 0.7687317 3.6270747 -0.12361519 -0.0305547 -4.0915127 1.7460996 -0.03398919 3.1218445 2.8450916	3,4-dihydroxy-5-prenylcinnamic acid is a hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It derives from a trans-caffeic acid.
126456523	4.2691774 6.0252986 3.3859735 -11.878548 1.6184957 -7.573131 -4.7826366 8.753692 -9.296849 6.0211577 9.260316 -12.840817 2.9712734 -5.0079637 -3.296399 -7.8622146 -1.0932093 8.825592 -12.704412 -1.1367301 -8.264622 -5.0224867 0.64845896 -19.873413 -3.5538015 11.533839 1.5244231 14.132505 -9.1554 -9.494649 0.21489385 -8.895812 -1.8151255 9.397868 11.597293 8.818502 -6.8878956 20.428612 -2.9179537 12.779628 -3.554032 -14.555444 -0.5455459 -4.136775 -16.322683 0.89684516 -4.074799 4.9340243 -2.1235287 9.303069 11.376321 5.8183613 9.40609 9.40097 7.149926 -11.02299 2.8493197 -3.2439532 0.35400462 -4.433634 -2.6186244 -16.331799 0.9867153 19.008875 8.993651 1.8651648 -0.38290095 -2.6598873 7.074398 -4.6314416 0.84112215 -1.7152418 -8.273413 8.241437 -4.6324363 0.9890903 -2.0326748 9.038137 2.6726215 2.3159757 -10.335225 -3.0976171 0.54417664 10.741843 3.5017715 -0.6086876 4.373497 5.39911 17.146482 -9.328966 4.029091 10.369387 9.098416 -1.9803829 -0.059487775 -1.6882473 2.5084324 -0.6296132 8.025981 10.095088 8.116717 6.6578817 -8.196932 -2.0523398 -14.741056 8.633389 2.258957 0.69660264 5.5252624 14.490948 -7.5304613 7.853882 -13.845768 -2.6996708 0.8758486 -0.20670688 -2.452907 5.943517 9.87125 14.257161 18.907022 4.571387 -7.6211386 -1.2576536 5.806504 -23.145823 11.536299 17.842106 1.1032499 9.97556 18.451902 -11.358107 -6.753196 6.335295 10.5758915 -4.3696156 6.631599 4.3816485 21.30082 -0.061453685 -10.180561 1.6846257 0.81379414 8.293901 15.850631 -23.468819 -6.899062 15.5021305 -12.145247 2.249054 2.999175 -0.27277273 -12.030186 3.9620378 -7.057423 4.566735 8.820728 15.322554 22.437904 -1.3113636 -17.204784 4.655626 -7.74655 -12.123214 11.258289 -0.03703185 7.9918804 14.658652 -8.298069 11.622624 6.1200476 13.220691 -3.0469074 3.216667 -3.527853 -1.5268059 20.28365 7.832043 -17.966745 -20.202717 3.8162892 2.43844 -7.186565 2.9367769 11.107067 6.9160786 -4.8733664 1.7370069 8.3764715 14.366269 3.8445687 21.273207 -4.1824594 -1.3076859 -1.8905668 2.46511 3.3531697 10.735122 7.7890654 2.42115 -10.872603 -0.75174433 5.6639814 5.9979987 2.8003452 -11.57009 2.145383 0.40418434 1.5399909 2.125493 -7.9174476 -0.6832862 7.851406 -14.877904 1.7706127 -3.1368918 -10.423278 -4.9409027 13.644179 -5.082621 -5.42176 10.373689 -9.348367 8.022785 -28.697632 4.2262373 -7.7400146 0.6944557 -10.92665 10.489247 1.5058749 3.1342955 -8.805922 -8.7279215 3.3119793 1.4846376 18.884125 -1.0788828 -6.750783 0.8880286 -1.467323 -3.8797872 4.3787775 -3.9031372 4.5153403 4.4683056 3.549228 -2.6944249 -7.2637877 12.141636 10.801438 -1.692134 -2.781497 3.2671921 2.7556138 -4.3685684 11.559448 -10.464241 -10.263269 -7.2835574 3.936479 -9.264308 -1.0011702 -6.2618537 8.896765 1.5304043 1.1771975 -9.407303 12.476873 -5.306201 -8.5296955 -6.1385636 4.1870456 5.545834 1.208796 16.915415 -4.894613 -5.56059 10.053871 -7.411355 -9.570999 0.07016088 -5.030858 -4.083661 13.169153 7.6808763 2.6812258 -4.370475 9.724219 8.298053 13.978036 5.1469216 9.096405 -1.2316456 5.200535 -11.70635 8.666398 0.03437297 6.193459 8.1227045	5-[(9Z)-hexadecenoyloxy]octadecanoate is a monocarboxylic acid anion that is the conjugate base of 5-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-[(9Z)-hexadecenoyloxy]octadecanoic acid.
11467934	-4.3212194 11.795916 0.6129302 -5.4756403 -2.8318512 -18.126678 -11.802555 -2.2198558 0.8111448 4.221683 10.797891 -10.25639 -2.4118829 18.524805 8.689066 -0.5728563 9.468503 -2.0006428 -25.151003 13.605316 -6.4580526 -10.663421 -4.9077277 -9.854625 -6.874717 -0.6763769 -2.9610553 17.181622 -1.6822377 -6.9788895 4.8258543 -4.6155953 5.280157 11.108106 7.8157306 4.506538 -1.1289223 10.347958 -2.9000387 -3.84351 -8.51784 9.278259 3.3036673 -10.477405 1.7575843 -12.744977 8.232537 -5.4702077 0.047960863 13.291994 13.267125 -6.4563355 8.37928 3.9294462 2.6245356 5.5749645 -7.0602827 -0.21056402 -8.436338 -3.4242866 -0.29889125 -5.935304 -6.209231 14.155204 -0.6153109 -5.2418413 4.208197 2.2056384 2.1379504 1.6737809 -2.8992097 5.6324944 -5.893848 5.363037 -0.65085334 -5.502727 -15.432336 19.923267 8.303715 13.051259 -2.624247 -7.9098897 -0.16093417 2.036971 2.3575113 -8.451974 1.8825772 -5.5910306 20.615137 -5.7739315 -2.802721 -8.562979 -0.4660164 1.9340128 0.39887667 3.6766543 3.646609 2.4393115 -5.069995 -3.0454059 2.899576 -11.327157 -13.8483715 -4.8143687 11.025698 8.647544 -0.48757404 -13.95611 0.9763537 8.112404 -7.1650195 -3.925965 -4.7265525 -3.4095314 19.202621 -8.2492895 0.30232507 1.4640216 6.638808 6.5624022 6.3629885 2.810835 -11.584959 -2.941194 16.296637 -22.983084 14.86822 9.90247 -8.732675 6.5753636 4.0817904 1.5728875 -17.429844 9.782656 20.832996 10.154862 -0.014811352 -3.2950394 9.917902 13.981898 -8.145856 -0.36361405 -2.5931756 4.895247 20.699175 -15.844615 -6.157361 7.381221 -11.827299 3.8680532 12.354026 -3.5422375 -20.492083 6.537468 -3.3341165 6.852483 12.835142 4.653104 9.922966 -14.052337 -12.256851 -1.525306 -5.9151125 -5.8705277 9.681372 -3.8449807 27.540464 10.842036 -12.897512 -5.0988564 4.5102115 7.0190196 11.156833 -3.934825 1.6692501 -6.012544 11.611986 8.198086 -10.392801 0.5803006 1.1670284 1.1503274 -16.537764 -3.20842 8.186674 -2.0201206 -10.418744 3.1304646 1.95554 2.1265256 8.544284 -2.072042 2.7076776 -0.482532 -3.775928 -1.1170418 10.914788 -3.11267 1.7764997 1.513553 3.0338209 -7.7683015 5.603632 12.92602 6.175653 0.47217175 -0.9989794 -1.1929748 6.972634 8.9455185 -2.5074034 4.294037 -3.4933467 -7.167121 4.3649144 5.8116364 -3.1116805 6.57091 2.2765412 -4.09392 7.2740293 -15.3012 -8.029491 2.1858115 -12.250391 -6.5579486 5.7547107 0.67726284 3.289405 -1.8266727 6.7380323 15.719833 4.4043527 -4.492945 -2.6994777 0.63932854 -1.2221521 2.4965558 -8.821685 -7.0144906 -0.63165796 -6.3299494 -7.105582 0.29907334 2.356184 -4.662426 4.0639844 -2.4199817 -7.3876967 -1.0754572 2.9123747 8.899672 3.7633617 0.9240766 -2.944048 4.2079387 4.5873933 -12.442933 -0.3567195 -3.7334158 -8.618497 -7.119651 -6.0524044 4.8569684 -8.051594 -5.0057797 -2.383319 1.585706 3.01919 2.9141648 5.5555873 -8.14701 0.05673726 13.607484 22.315409 0.29468802 5.295141 6.057963 2.489806 1.285188 -17.19643 -11.898505 -11.416834 13.824178 10.821081 -9.444095 0.36248708 -2.5374432 15.005972 0.35765696 4.046423 -1.8689213 24.217237 -5.793689 3.4823213 -15.456167 0.6747856 -5.3832893 5.463887 13.406428	Epi-silvestrol is an organic heterotricyclic compound that is a 5'''-epimer of silvestrol. Isolated from Aglaia silvestris, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of dioxanes, an ether, an organic heterotricyclic compound and a methyl ester.
90659177	10.653687 21.38978 7.894055 -21.11452 11.521668 -31.015745 -7.1069655 22.514132 -7.918038 15.71106 15.443744 -39.875607 -7.6465693 -2.1268148 -4.580063 -12.40407 -3.6731076 14.762392 -51.17755 6.46899 -25.503435 -26.36405 -13.735282 -50.014313 -19.511883 38.35987 2.3554099 36.73735 -17.0892 -22.018547 7.3147516 -16.258564 -0.38854575 26.048952 38.847202 14.448 -26.716846 58.11275 -10.632396 21.71651 -21.6234 -29.304087 -2.4356875 -4.6608615 -37.597385 -1.6944157 -10.658424 14.765917 -2.1088338 38.44869 28.509766 7.781357 26.627703 18.737514 31.449947 -25.891361 2.4086826 3.7118173 -2.2730527 -11.0525255 -3.7955365 -45.03636 3.7553787 52.554432 20.597698 -3.0437598 -2.2171278 0.45774883 11.098088 -17.099789 -3.530714 -3.6341364 -22.995705 26.504957 -1.2517191 -4.471926 -15.835894 31.64964 2.664857 5.7760158 -30.79341 -13.055235 -1.2768495 26.197235 9.339867 -3.6161387 25.694843 10.700051 49.47869 -27.028427 10.783285 24.099165 21.788664 -6.9335747 -0.40130532 -6.3525896 11.403073 0.7451741 20.482592 23.571611 27.023298 18.792345 -31.654959 -1.6829662 -19.431612 23.147993 6.2954426 7.2334065 15.512674 40.77603 -21.724697 24.703922 -22.077972 -5.6662836 22.046408 -13.268879 -5.549379 15.226499 32.17357 40.010624 48.25224 19.177393 -42.67166 -4.351695 16.326519 -66.94311 38.5189 43.541496 -5.440322 28.407187 41.573166 -22.525314 -23.886036 27.460802 44.165024 -5.5268583 30.201794 10.819165 55.791924 6.78201 -30.757805 4.4986424 5.6613097 20.930601 55.11796 -52.629482 -24.419683 52.283897 -37.63814 8.977618 20.477057 3.8371089 -32.520386 9.371649 -20.987736 20.169796 38.741367 44.48206 65.66532 -4.9999976 -48.823936 9.23893 -31.15918 -27.590586 28.358469 2.4045544 44.770092 39.241154 -23.44466 24.645916 19.208418 39.43588 1.1575261 -0.27653557 -13.004793 -2.6172903 54.045956 28.641052 -45.05573 -45.39692 -5.6332455 8.4338875 -24.117971 3.284541 29.81104 11.738125 0.8607199 -7.789806 23.611528 31.125124 12.015051 49.499256 -9.971329 2.2307653 -2.7514503 14.700795 0.5267147 25.986204 18.685423 7.9713182 -25.119238 -6.114774 19.286715 22.691324 14.2863035 -30.20499 -0.43642068 2.8388917 -1.2104329 10.330017 -8.825185 -7.0628443 12.247426 -36.676506 -4.3234587 2.9493084 -28.003397 -4.8687563 33.74518 -20.959316 -13.561196 12.00077 -18.00195 23.706978 -65.428246 -5.030207 -29.076647 0.5823193 -19.72408 30.538393 0.27998406 7.087716 -18.086384 -10.040133 -2.650101 2.126027 50.722775 2.2192924 -23.194048 -0.15487134 -9.509872 -17.2546 8.063745 -7.6452575 20.078896 14.507593 9.551871 -16.595018 -13.139361 21.35032 23.872076 -0.9062293 -11.766336 17.249992 10.021343 1.8472139 18.36896 -44.197598 -33.969322 -10.473332 -3.4589097 -24.10686 0.10543752 -15.054162 20.265532 -4.447558 7.3927836 -25.896635 33.6833 -12.371674 -20.310059 -13.429253 3.0342147 2.1632056 17.157955 49.188354 -16.917818 -28.026571 29.156042 -12.828299 -14.951002 -14.461059 -12.272408 -10.463855 37.417347 0.9347466 -0.7605775 -8.038814 33.865547 22.79404 26.90763 -0.23176724 36.276943 -1.1564461 14.607829 -37.975792 19.826067 -7.3823767 22.094004 25.68757	6'-O-mycolyltrehalose-6'phosphate is a trehalose monomycolate that is alpha,alpha-trehalose 6-phosphate carrying an additional mycolyl substituent at position 6'. It is a trehalose monomycolate, a monoacyl alpha,alpha-trehalose and a trehalose phosphate.
11329481	-0.74975705 10.252332 -2.589573 -7.738413 1.0748868 -10.414382 -8.557108 8.241638 -4.5615883 7.631466 8.990617 -12.055267 1.3923202 7.1830277 3.1714623 -7.704661 -0.74709874 -0.006994605 -16.03054 4.2556963 -10.630512 -5.97262 -6.733032 -9.144482 -4.4779954 2.8853965 -0.5481195 7.3172474 -0.6186664 -11.945777 0.44033018 -1.9839759 2.4364872 9.350095 6.8323064 4.9828978 0.5456115 7.315999 4.343346 2.9321005 -3.8464777 0.060710877 -2.269021 -3.2956295 -8.122422 0.35826546 6.462857 -2.35508 -2.039074 5.023611 10.987777 -0.930469 6.1358385 8.147287 4.1791577 -1.7604419 1.7034618 -6.8608694 -7.1281195 -2.6450815 -1.4092408 -1.5335302 3.9990935 2.669814 -6.8876996 2.604227 2.269302 0.741627 -1.6338427 3.2880394 1.3986534 2.1549566 -11.993363 -1.4950061 -7.297908 1.74793 -6.7524033 3.556494 7.295439 8.170315 -2.424252 -8.569901 0.36334607 3.620242 0.1637639 -0.63031363 1.9652473 5.828247 4.8150663 -2.6535473 -3.931425 -4.6701174 -2.21634 0.1294285 -1.6396494 1.7034528 1.7853706 -3.0397124 -4.1443796 -0.3234601 -0.11660953 -4.452207 -8.008858 -3.5945997 0.78665936 -1.479187 1.997499 -2.6125562 0.745429 6.600414 -9.278179 -4.008412 -9.16504 -5.37208 10.450792 -2.96276 7.8089294 4.4993954 4.599804 9.270394 9.563251 -5.73768 -10.908866 -2.038123 9.555367 -8.182858 16.781794 10.662194 -0.8861743 5.137826 11.350224 0.8413018 -13.219273 6.4157324 11.913185 2.799622 -1.0641255 -6.3593006 11.894315 4.7249694 -2.4553144 -4.032488 1.009673 9.943619 11.277885 -8.359604 -2.5594802 7.3822913 -12.099249 0.9874577 10.339701 -3.1642137 -17.48936 0.28668642 -3.680453 -2.945643 10.623332 1.7388375 5.223879 -8.767442 -4.468012 -1.1492143 -9.619015 -6.502537 6.5048385 -12.317898 16.141006 7.977223 -3.4203634 0.67577565 -0.017266735 -3.6023433 9.258965 -0.7040088 5.8549047 -5.168938 7.799169 2.4137435 -3.3395636 -5.1664944 8.939703 -3.1223125 -2.8726223 -1.2023991 8.7960205 -0.54512507 -8.045414 5.7796426 1.7812755 1.0460017 15.899061 3.0407856 -2.3941004 -2.1863892 -8.269581 -1.853436 0.20791271 -0.9960819 0.7175373 -3.7170057 0.27831486 -10.191922 3.9035547 7.673182 0.12318217 1.837691 4.6477327 -0.9397972 11.853371 5.905633 -2.947788 10.901297 6.709634 7.415606 8.626831 6.611865 -3.6574204 6.4989405 -0.86571085 -1.1254816 2.5315886 -16.835608 -10.802991 2.2987971 -13.504229 -1.9909929 7.500699 -6.859924 -0.18219815 -3.749411 -1.29508 9.883971 -4.4261055 -5.068573 1.4136989 4.7404585 4.12249 -1.982305 4.6525655 1.5142609 6.0043364 -6.986863 -6.21261 -1.0544411 0.7965433 -4.29319 4.71353 2.4068441 -4.6512523 2.7690578 8.680263 5.438852 5.8887634 5.4712143 -5.31272 2.4999838 7.223836 -9.48439 2.523656 -8.851463 1.0124975 -5.49301 -4.694415 6.4974637 -4.2590556 2.409918 -1.6602668 3.9677665 5.0147977 4.353951 -0.9565746 3.7549982 8.164149 10.581195 16.078775 -8.006453 7.741829 2.0749278 -3.1375797 -1.6033727 -6.01087 -7.5336037 -1.6692924 5.3865476 6.483515 -4.1243896 5.5473037 -2.786816 2.4449024 -5.5098577 10.342547 0.1586195 7.9888797 -6.629991 -1.2233518 -9.10373 2.1520576 4.8228383 4.164016 0.8904307	Methotrexate disodium is an organic sodium salt that is the disodium salt of methotrexate. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It contains a methotrexate(2-).
102276	3.8701339 9.288074 -2.3221858 -0.501312 1.2146862 -9.481316 -2.420537 5.9390965 5.6728897 4.51506 5.0027566 -7.4215508 -1.8509684 9.637426 1.2575108 -1.3390044 4.7312245 -0.74002254 -15.545819 7.004734 -3.613737 -7.2374606 -8.053079 -2.1162596 -6.129806 0.37164637 -1.4751723 6.345064 -0.7928103 -5.938561 0.6723081 2.022079 2.673996 5.347787 8.406163 1.74497 0.6046201 5.123221 -0.5476965 -3.8835516 -3.7664788 4.493487 0.38985658 -2.6060214 -5.83041 0.6231499 3.118759 0.13826606 0.99083805 3.466961 5.670328 -3.0545063 3.5582218 3.8125486 4.5793195 -2.072259 -1.9976265 -2.3491704 -4.602368 -3.8043396 2.3479328 -2.5793712 3.1591322 5.824553 -4.140519 -0.79635596 0.179613 3.2998776 1.7846397 0.16027549 0.93591666 2.29803 -7.4666185 2.224236 0.41548806 0.14051472 -7.2754235 6.553551 3.544512 3.383805 -1.88979 -5.0350223 1.1260521 3.0796099 -2.1975753 -1.154217 7.026752 1.5430497 6.022482 -5.4990973 -2.697046 -1.1206021 1.6994604 -0.14302294 -3.1635728 1.1750683 5.658848 -1.1147814 0.8202853 -1.4946076 1.8513857 -0.8468735 -8.572097 -0.9819266 3.7452688 -0.2402193 2.4292703 -2.347988 1.7645291 5.9913783 -5.437751 -0.83209443 -0.49487814 -1.6408739 9.034856 -3.5865722 0.074319966 0.16867489 6.206381 4.0671773 6.455999 -0.5691959 -11.816322 -1.0932757 5.6002436 -7.8172474 10.959239 5.008871 -3.0443542 6.8825927 3.352057 2.7477837 -9.41747 7.6081705 13.41035 0.95188916 6.992498 1.0430926 7.6897655 8.848527 0.6426321 -1.6850256 -0.52866495 4.056853 11.707554 -4.070001 -4.2300787 11.600264 -8.511246 2.0724633 7.7819915 0.77148765 -12.697784 -0.8653108 -2.6133392 3.8670976 9.663102 7.7090816 6.948458 -5.1830134 -5.613245 -2.1715395 -11.732424 -2.021587 1.3368436 -5.925507 14.7214775 4.5773335 -5.107597 -2.2794592 3.6461377 1.4329858 7.9506125 -3.1268704 0.30966243 -1.4620935 8.360692 4.001649 3.696388 3.863164 -1.6806222 0.24956778 -2.0844386 -1.8105419 5.7098546 -0.96482944 0.5564358 -2.8159194 0.7395923 -1.9943484 6.5689836 2.0387633 0.7249142 -1.2176679 -2.6148467 5.0222416 -0.48051146 -3.2545006 -2.3755405 0.2979936 -1.1602503 -4.2470217 4.405208 5.073861 4.024843 2.1387606 0.57737213 -4.5142145 4.511872 5.243777 2.4306998 3.1649492 -2.1652808 4.233726 -0.948034 4.616437 1.0636225 4.8631477 1.8139849 -3.8313875 -2.485653 -8.692197 -3.1073701 3.110717 -5.4779806 -6.3042865 -2.73048 -2.8502896 1.3696359 -3.5207217 1.9386232 4.9060526 0.17942742 1.4224062 -3.5512831 0.5461546 6.2612667 -0.5436906 -1.4495274 -3.4169354 0.82558715 -4.730584 -3.8389168 0.15568483 3.257374 -1.5256225 0.63433 -2.2302165 -0.4537633 -1.0939435 2.8235552 4.060331 1.1416485 0.56325674 0.9153032 5.6006074 -0.09424159 -9.478914 -2.809637 -1.5412462 -2.7945898 -1.5888385 -2.246871 2.7719102 0.09049961 -2.5316272 2.320749 -0.07439869 -0.34137306 0.50492024 1.0657337 3.5869777 3.7610962 -3.4995308 9.345428 2.9160073 2.7743702 -6.1231275 -0.39042076 1.1215068 2.380881 -5.2335505 -2.3268435 1.0211381 2.2231572 -8.079415 -0.71066487 -2.5874023 3.2483785 -1.686098 0.3477733 -4.981076 9.075305 -3.4234602 0.0310984 -7.2342973 -2.2991245 2.1716115 0.2612597 3.2007854	2'-deoxy-5-methyl-5'-cytidylic acid is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-methylcytidine as the nucleobase. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It is a conjugate acid of a 2'-deoxy-5-methyl-5'-cytidylate(2-).
8053	-0.7759016 0.21292046 -2.0729299 -1.5241255 -1.5800838 -0.60851 -0.21669576 0.3895076 -1.5030246 1.4895451 0.97866094 -3.9473195 0.16890465 0.36719182 -0.1864326 -0.81930435 -0.41525143 -1.7799025 -3.3470047 1.1259658 -2.5861502 -0.71656466 -1.1267383 -2.1635513 -1.9039636 -0.36275798 -0.2146915 3.4705274 -1.6698091 -2.5451298 -0.5109665 -0.51742965 -1.2771349 2.4620845 2.1943924 1.3625475 -1.3873999 1.8656343 -1.0138824 0.85991067 -0.50632066 -0.51181173 -1.1626655 -0.48377788 -2.8876474 -0.97588193 1.3292698 -1.0380212 -0.5001621 1.8756827 1.870867 -0.31144676 0.87060374 0.67018247 1.4689649 -0.3522472 -0.2463173 -0.5569008 -0.9211284 -1.3534161 -0.15340805 -2.5901415 1.5570668 3.047783 -0.78205514 1.4893906 1.7265533 0.25827995 0.009095595 0.28736678 0.13978857 1.8877617 -2.8466983 0.4244784 -1.2937334 -0.4108356 -2.0841782 1.4531977 1.1363201 2.5722604 -1.6786544 -0.1294243 -1.0262934 1.9785447 -0.0013471097 -1.6525983 0.55514264 0.8573849 4.4116526 -0.84041965 -1.3014281 0.38686037 -0.2741076 0.11767216 -0.7002316 1.1845227 0.23395532 -0.9118613 0.14195931 1.2803084 0.7075085 0.6050772 -1.0919337 -0.53892636 0.030633122 -0.09368658 -0.2730475 -0.52285886 -1.0180511 2.7954588 -2.4570892 -0.39856106 -3.114301 0.233551 -0.3748942 -0.030099329 0.432614 0.8939246 -0.102156594 2.2375345 0.94189453 0.50419223 -1.0953884 0.18441588 -0.34615982 -2.938075 3.1692662 3.1295347 -0.10846555 0.9096322 4.101851 -2.2180405 -2.1462831 1.9509828 -0.015812919 -1.2163273 0.10795973 0.37120718 3.6316988 0.076894686 -2.2672136 0.17495596 -1.0414335 1.0242511 2.546814 -3.2991552 -1.5144333 2.0771928 -2.0960753 -0.2936977 0.08694937 -1.0457107 -1.4923947 1.0517384 0.25493997 -0.4728969 0.5843694 1.741298 2.051644 -0.62825847 -1.8083501 0.040261015 -1.7984945 -1.0824561 0.8641112 -1.2736634 2.5465972 1.7031626 -1.7710364 0.16374217 0.4333127 2.3485124 0.22797006 0.6780902 -0.6473483 -1.7964005 2.899419 2.2687566 -3.1521013 -4.094924 0.9404773 0.7469995 -0.7214432 0.015857384 1.3620652 1.9856865 -1.3795961 1.7588248 0.51476645 2.2256806 2.0828235 2.7910602 0.27538672 -0.8932495 -0.1658628 -0.5698658 1.1004486 1.3849987 1.004221 0.12698454 -1.5628433 -0.87213683 1.0799845 2.3896453 0.566015 -0.436489 0.37459007 -0.35820657 0.56583697 0.8300903 -1.0079243 -0.72863245 -0.09328124 -1.1071646 0.027252749 0.94519544 -1.093252 1.0582715 0.7128941 0.48623028 -0.37280178 -0.96937686 -0.5973329 0.2507492 -4.271302 0.5535833 -0.0044383183 -0.043080837 -1.6031587 1.1099277 0.8938295 1.4672637 -1.1866148 -1.2114146 1.1916454 0.42807984 0.63862467 -0.22068065 -0.8182303 -0.30560437 -0.44985574 -0.12123972 1.1832452 -0.2329209 0.4460824 -0.25985512 0.8877595 -0.69355005 -1.3653708 0.47270828 0.98786175 0.25891262 1.1713455 1.1902492 -0.74061954 -0.04621768 0.5341167 -0.85382116 -0.23282371 0.63947314 1.0362327 -0.50556946 -1.4459167 -0.12796284 1.3300874 0.63974696 -0.2338416 0.5564431 0.74016446 -0.24783333 -1.0222964 -1.8231533 0.08520049 0.8953942 2.6469128 -0.47931927 0.8635552 0.49999332 0.7446182 -1.0032123 -2.40739 -0.8001666 -1.4540572 0.49429464 3.2354484 -0.45029536 -0.12753254 0.29841906 1.2301558 1.2618608 1.5988014 0.2328617 1.8796914 -2.5055618 0.4957348 -2.2920778 -0.59094584 1.2968764 0.31267962 0.9808075	Isoamyl nitrite is a nitrite ester having isopentyl as the alkyl group. It has a role as a vasodilator agent and an antihypertensive agent. It derives from an isoamylol.
44248253	1.1948225 2.5890105 1.4799719 -4.5246224 -0.12375355 -3.7618747 -1.8454995 2.8444357 -3.392697 3.153646 4.23815 -4.885131 1.1101608 -1.1356547 -0.08440986 -2.253729 0.71714413 2.8510592 -6.1104693 1.0543438 -2.5337577 -2.7451208 -0.36267474 -8.6229105 -2.3199306 4.250771 1.4491605 6.852678 -3.5505104 -3.7483382 0.040198237 -2.5669308 -0.29523647 3.7847505 5.8168583 4.144762 -2.1707463 7.801472 -0.9917136 4.074693 -1.1989797 -4.478067 -0.35637122 -0.96029335 -5.329432 1.2876377 -1.1933763 1.6827102 -0.8249297 3.7092204 3.6832793 2.2473755 2.7658696 2.9341342 1.9320179 -3.7130616 -0.13235469 0.8040339 0.9865992 -2.5404968 -0.72515225 -5.0776258 0.5638809 6.759606 1.9711931 0.32818088 0.12266028 0.01612404 2.3393364 -2.897916 1.489832 -0.35510886 -3.025372 2.575933 -1.7583264 -0.3931997 -2.0773485 4.7266455 1.8003104 1.3951635 -3.9670508 -1.6055892 -0.00583186 4.262392 1.3707081 -0.5694525 -0.5708113 1.2648447 6.6135817 -3.3229642 1.0208547 2.6696434 4.166 -0.2444027 -0.13583222 -1.3282996 0.19117042 -0.7496754 1.154739 3.8451622 3.16304 1.9470856 -3.8148086 -0.9295992 -4.1881685 3.235874 0.4151796 1.4610344 2.892168 4.3940883 -2.5842493 2.653005 -5.45666 -2.692352 1.5526032 -1.4841958 -2.0318363 3.8826702 3.099111 6.7804036 6.9353056 1.8404348 -2.3498805 -0.5242747 2.5432732 -8.420267 4.7290382 6.547898 -1.7063723 3.6233127 5.328537 -4.5179367 -3.5670462 2.445534 4.6325293 -1.1120389 2.6451132 0.58185244 9.066634 1.1393397 -3.6196747 1.3019582 0.8331031 3.0290542 6.4472857 -9.786932 -4.3625364 6.698845 -4.751239 0.7372184 1.4377236 -0.8904485 -4.0081673 1.86041 -1.8713176 2.440083 3.3048346 5.6252995 9.130522 -1.0922453 -6.646609 1.7177079 -2.184951 -4.022484 4.322488 0.45307422 4.272853 6.333236 -2.7296896 3.6691442 1.977725 5.3126893 -0.08127097 0.81932676 -1.7554609 -0.08391697 7.9730053 3.0685294 -6.5759764 -6.2271338 0.73032427 -0.7765546 -4.2070193 0.5378896 3.9174976 2.4379098 -1.6977308 -0.11257807 2.21301 4.0526004 2.5303457 7.127462 -0.6238661 0.17676008 0.16410056 2.7953 2.7619164 2.8406253 3.4340603 1.1688787 -3.60722 0.025421202 2.4025922 2.7694283 0.7957809 -4.725243 1.0375025 -1.1386286 0.9526886 -0.36442238 -2.113083 0.7733086 3.178642 -5.8218966 1.6803663 -1.7603219 -3.6214454 -1.8573928 5.099343 -2.5340421 -1.8617457 4.545141 -4.1686473 3.694209 -9.483391 1.8804357 -3.6807141 1.4206128 -2.5379589 4.0572567 0.45140886 1.5717994 -2.839531 -1.8226142 -0.505813 -0.79427433 5.6745844 -0.48033813 -4.0544553 -0.47901088 -1.3078555 -2.1622367 0.8227329 -1.3454156 1.9467 2.3373306 0.49128735 -1.1776152 -2.9149368 4.549708 4.5988255 -0.17836711 -0.8713204 1.8136908 1.1092877 -2.7270033 4.6371164 -4.7806067 -4.059339 -2.9904106 0.34748724 -4.196727 -1.0968864 -2.3135788 1.9424102 0.51539284 3.4731395 -3.1987898 4.1519217 -2.3441837 -3.2928088 -1.7265542 1.034817 2.2068446 0.37699363 7.387796 -2.233262 -2.1706686 3.0881162 -2.617159 -4.4247975 1.185917 -1.2372502 -1.7680559 4.1744123 1.7133008 0.7695296 -0.7075456 4.0192857 4.41945 3.9660437 0.4042697 2.669205 -0.34159565 1.5990422 -3.700415 2.9496124 -0.15857792 3.4031153 3.4413235	(2E)-12-hydroxydodec-2-enoic acid is an omega-hydroxy fatty acid that is trans-2-dodecenoic acid in which one of the hydrogens attached to the terminal methyl group is replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a medium-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-dodecenoic acid.
25201456	-1.5072439 0.3855121 2.6106265 -11.801025 -1.1676381 -10.233576 -1.3527701 5.1779137 -2.8998647 -0.32581913 8.968841 -9.526918 -0.75946355 8.124315 5.135756 -3.5322928 0.60427845 0.16735661 -11.961316 8.591821 -9.790748 -10.706635 -7.409302 -8.101205 3.254925 2.9887204 0.7303512 5.282534 -0.6968153 -2.086174 2.314577 -4.943518 3.605806 0.75804824 -0.2088984 4.2720995 1.0618988 2.5926 1.946378 3.2398872 -5.731971 -6.2105913 -4.059115 -6.0637817 6.0639644 1.8822428 8.886391 -5.0880866 -3.1555967 8.610238 10.853618 2.5037165 3.741144 9.25972 0.70729727 3.0624452 -0.05111754 -1.0386305 -5.3017426 -0.83034897 -0.96487707 -3.3212633 -1.7354313 0.12217736 -2.3941295 4.620623 3.3983796 -2.1467087 -2.2768323 7.150876 4.536659 -2.3310285 -6.2950234 -3.142678 -9.661673 -4.2179813 -3.554371 3.7815182 8.538604 7.928557 -4.1508384 -2.5508335 -2.1826212 -2.7132878 5.470563 -2.3473513 2.8032072 2.9749756 7.227871 3.4879754 -3.34807 -2.7031133 -3.9576464 0.7400671 -0.73046595 4.9938498 3.9161496 2.4457905 -6.8149366 3.6023743 7.3654118 -5.544398 -9.092347 -4.5658083 -0.7415418 -2.073894 0.93144053 -1.8657895 1.6053001 0.06482273 -2.4897964 -3.2126248 -3.9727519 3.9351873 5.8147244 -3.3630142 4.242567 0.5086496 4.1290965 5.830979 6.824975 -3.8475034 -7.222842 -0.44201672 6.0376906 -5.931884 5.677722 6.420381 -3.9506865 -2.657795 8.82852 1.0191014 -12.434403 5.256898 11.4274845 7.888888 -1.1041676 -7.601801 9.128778 3.15343 -4.7307096 -1.5793643 -1.8634312 4.9675803 12.566813 -13.108628 1.7293211 3.2869668 -4.3911066 1.8814851 5.6172028 -1.4075174 -14.51397 0.16056797 -2.1960928 1.3872635 11.833582 1.4075805 -4.2295012 -2.8005767 -2.5185883 1.9192107 -3.5790172 -5.660744 8.922108 -9.869736 12.100296 4.144059 -1.6070018 -1.297346 0.4746256 2.6814382 8.31074 -6.5640364 1.8072696 -3.1755466 8.768044 0.285783 -7.8432865 -2.0328045 7.6000056 0.42683265 -6.009009 -1.5658591 4.063358 -3.7991345 -6.2627926 9.83379 0.84588134 2.4710577 6.2133613 2.0167623 -0.30185762 -1.0986838 -10.650199 -3.7724106 -1.4877725 -1.3172481 -0.0014173081 -2.2995086 -2.7470038 -11.658782 3.8994086 2.0324671 -4.344528 -3.3448987 -1.7116212 1.096915 2.171954 3.7821484 -3.1446679 7.336971 1.7213552 7.7910185 5.5269146 -0.7965322 -7.2752423 5.633802 0.0759629 0.18478301 5.3322134 -1.9194881 -8.433486 3.1150644 -8.930941 -3.090833 9.042252 -3.5470943 1.5204257 -3.0127413 2.2602482 11.70962 -0.74995583 -4.4225025 1.5594554 -1.4339089 -1.1327296 0.41419628 -0.24041814 3.073251 3.669592 -4.150337 -4.9760475 -2.773643 7.743002 -1.5372372 2.7986474 1.4025306 -6.804855 3.534706 -0.22535746 10.019148 7.1223817 2.4039967 -10.108978 -2.983788 4.2726054 -11.315128 11.216551 -4.161112 -2.321017 -6.729465 4.5475626 0.33798963 -3.6897793 2.4366605 4.666616 3.8138666 6.533512 2.413934 6.1070266 -1.2236246 1.7020297 10.957224 13.551322 -5.2980933 3.8438048 3.588942 -1.3561704 -0.62386394 -8.62506 -6.057908 -13.147325 4.6417713 10.645754 -3.8548717 5.0473237 2.5090425 6.3303094 -0.63269156 7.954445 -1.032876 6.7696295 -6.0404496 1.0824661 -6.3878403 0.18128842 1.5091616 7.6075864 4.4140716	Thyroxine zwitterion is the amino acid zwitterion formed from thyroxine by transfer of a proton from the carboxy group to the amino group. Major species at pH 7.3. It is a tautomer of a thyroxine.
23583031	2.626165 5.546771 -3.0662994 -2.4708562 -4.3422422 -3.2166755 -5.695337 -0.56608266 2.239517 5.474944 4.146797 -3.657926 -1.0902514 12.479326 2.0518792 -0.21699728 9.545123 -0.92451704 -10.564568 3.973058 -2.1121697 -10.589755 -6.557966 0.79163843 -4.958726 0.68766654 -0.2661172 10.202095 0.31647 -5.4264927 1.9831376 -0.94959766 -1.0733957 4.6700673 7.9670234 0.6116538 -0.759948 5.0981956 -4.6317425 -1.5250175 -4.367348 2.9668815 9.049885 -4.845377 0.0658139 -4.9315853 1.8252633 -2.355816 -0.33286 4.485463 6.0239167 -4.501765 4.4492917 -0.14717983 1.9058156 6.4830246 -3.240068 3.0894768 -1.6504699 0.7562368 4.080859 -3.4926827 -4.292608 9.361819 -2.3073328 -1.4110533 3.1149402 6.977772 0.80131793 -1.925414 -3.1186252 1.4884744 -5.9812155 -1.2321088 2.8745482 -3.5763092 -3.0254424 9.298535 5.337414 6.6744976 -3.0871935 -0.4993533 2.5388746 6.6772265 1.4192959 -5.811301 4.4020743 -5.51825 10.25175 -5.1411433 0.74731123 0.12147462 -2.3510249 0.3454673 -4.066206 5.07948 0.43025845 3.886177 -2.8289764 -1.9147773 2.709724 -9.92546 -7.7717066 0.5244126 7.7225466 3.0851386 -2.989064 -6.4912286 -3.9464881 4.109879 -5.1597695 1.7512418 2.3450992 -2.499295 7.566722 -4.8010335 0.9890386 -1.4523704 4.592287 5.315702 1.2521927 1.7736015 -3.9137988 -1.861031 6.908233 -9.810298 9.035003 1.1434458 -3.2338796 5.6304355 2.9716542 1.8531257 -9.263063 2.8373644 10.723872 4.065609 3.6384268 2.2056584 6.580125 8.729519 -3.0486908 -1.2569485 -3.2453585 1.6649475 1.8627062 -3.389128 -5.1945252 4.2889857 -5.6024804 -1.5001035 -1.0843006 -1.1872597 -9.678529 2.8197331 1.6973137 -2.8067863 5.993118 2.3986447 1.8890879 -5.0356555 -3.9129655 2.5078602 -4.2784376 -2.3355339 -4.7550383 -0.63334394 8.545553 3.5744643 -5.818871 -4.180736 -0.13123608 4.6992865 2.6795828 -0.09602145 -3.350413 -3.1048894 0.28565547 5.536663 -0.25180972 4.306388 -2.2530491 2.3440151 -6.804946 -1.9338837 1.5916775 -3.5562685 -6.359215 3.9718535 1.8188504 1.0519106 4.790974 3.4966357 1.5726358 -2.8037052 2.404911 -0.580575 4.735169 -1.9301791 1.7600563 3.8120646 2.3131027 -2.2083178 2.095329 6.4464617 2.9398494 2.9952452 2.736095 -2.4582655 2.998107 4.1378627 2.2819767 1.5387933 -1.5932516 -4.626165 1.5181806 1.8239956 1.111093 0.14317968 -1.2337186 0.20223382 2.2462533 -6.2257895 -1.7960987 0.32281423 -1.7384975 -6.2984223 -0.45078182 -1.7000595 1.0113884 0.5779844 1.8394737 1.440887 5.315219 -2.386638 0.62947667 1.1810815 0.77364165 0.19684556 -1.976442 -6.486083 -4.324333 -2.5904818 -6.10367 2.03121 -2.606027 -3.410959 0.3042742 2.824678 -2.0616937 -6.994841 2.912998 2.9682364 -2.0348685 3.4340155 0.23491515 3.9379218 4.7752366 -2.9583418 1.7998384 0.45578194 -5.7822666 -0.18084134 -5.011856 -0.8564637 -6.344317 -2.2949693 1.801294 -1.6050262 2.4118962 0.23130715 0.7928046 -3.1692328 -2.72319 6.316036 4.499114 -3.2420688 0.20553184 3.1426787 -1.2327781 -4.1097445 -10.892273 -3.7771728 -0.81257266 4.736598 0.64320844 -6.590341 -8.420197 0.3386591 8.051327 3.2583227 -0.63889617 -2.7981079 11.395922 0.88824743 -3.3707838 -10.272632 3.7930765 -2.839643 -0.319476 6.866185	Caribenol A is a terpene lactone that is 3,4,5,5a,6,7,7a,10,10a,10b-decahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-2-one substituted by a hydroxy group at position 10b and methyl groups at positions 3, 6, 9 and 10a. It is isolated from the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. It has a role as a metabolite, an antimalarial and an antitubercular agent. It is a terpene lactone, an organic heterotetracyclic compound and a tertiary alcohol.
71581047	10.33062 23.781462 7.8939013 -11.895044 5.615898 -27.01909 -7.8689966 17.051376 -1.6263433 18.276686 25.228222 -17.702467 1.4256217 7.0727496 6.5278053 -13.419095 8.069417 4.2786503 -37.595673 12.819695 -21.64342 -19.679325 -17.51716 -23.117506 -19.738714 12.532413 5.707007 24.750786 -11.47611 -19.392254 -1.3535112 -7.465018 -0.25713736 18.015839 27.134403 13.460762 2.9369915 26.7625 -0.59652007 10.496302 -12.782065 -7.752837 -4.8390284 -9.039035 -23.332579 3.3729296 7.686043 0.830644 -6.541802 10.708295 28.602474 2.9387562 18.933231 14.734615 20.755676 -9.959302 1.7967819 -1.9417107 -8.52965 -14.245806 5.69684 -18.577772 7.632593 21.042034 0.05744317 -0.12862247 8.890343 1.6565466 9.049125 -4.857094 3.6200552 5.770675 -21.731672 8.80049 -2.667585 4.2060337 -20.79222 12.491142 9.166516 7.367757 -11.379244 -11.02556 -0.0067386404 14.83665 4.8480735 -2.6797893 11.336107 8.527865 23.077934 -14.680057 -2.2575223 2.8991358 12.789281 1.4130892 -9.756302 -0.42295304 14.91048 -1.4089707 7.0843277 7.13626 12.937462 9.520623 -14.473807 -2.1744192 -9.824079 0.7801325 0.58656883 -2.3840365 11.814404 27.438923 -21.577724 -2.9576514 -20.543964 -5.4024105 14.895702 2.2489834 -7.531785 5.348411 18.14497 19.514332 29.665545 -2.9232614 -22.86069 -0.64567417 18.352903 -37.130516 35.044556 25.6269 -4.735346 28.134222 20.498718 -6.865909 -20.393227 20.603554 30.105236 -0.9715527 11.34743 -0.06598361 34.950535 17.855183 -2.938259 -5.9670954 5.758795 20.159134 32.796616 -33.40368 -7.087639 33.306187 -27.33621 1.8256912 14.390627 0.39325213 -28.95736 2.6479278 -8.062545 6.512702 18.171858 26.323668 32.919666 -12.859413 -21.520573 7.121913 -21.483606 -15.088089 16.466373 -11.086208 27.387596 19.691936 -21.302336 3.783998 7.4810615 17.509666 10.831361 -4.318973 1.3036776 -5.539299 32.351856 12.230041 -4.9793625 -10.935341 2.7716413 1.7223184 -10.593323 -3.384878 17.194624 2.4501736 -6.74256 -3.6077118 6.6089063 5.5745363 15.753495 21.097025 2.5354054 -4.018339 -6.522885 7.960199 7.003654 0.51538515 1.502179 0.09020321 -11.3814335 -9.943428 13.00966 17.282448 5.2343554 -1.2672235 3.5607913 -5.7707267 14.797782 11.520258 -1.0537976 4.1829023 6.2123313 -4.283764 2.0014477 8.061562 -4.70739 1.3424649 17.710936 -3.2848423 -5.137994 0.38867843 -14.106455 9.9741745 -29.14374 -6.285354 -9.568138 -1.3074309 -3.700743 2.1807652 2.0644922 14.1424055 -7.53551 -11.360422 3.9018478 2.3150127 26.347836 -7.0069685 -7.868326 -8.108985 6.111185 -1.4435694 -0.15340644 -8.926112 12.453629 2.2666774 2.319825 -5.7961426 -6.578037 8.320929 20.693302 8.831677 4.517381 0.87108016 0.26236805 4.030216 12.234534 -21.077824 -11.518564 -9.562721 2.5122921 -12.790674 -5.2799315 -6.8085117 9.267338 -2.78935 9.5235815 0.19930184 16.161633 -8.754136 -4.790792 4.5172796 15.14212 2.1368535 19.92982 14.567463 -2.0235977 -12.5241585 6.372845 -0.31375813 -2.9334583 -2.398362 -11.271915 1.1384343 18.690226 -2.2938023 1.4008379 -11.212313 12.9382715 0.5041223 21.063335 2.244719 17.607393 -6.8573127 7.839113 -17.925058 0.2733994 9.751649 6.932435 9.903245	(11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA. It is a conjugate base of an (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA.
44610605	-6.468713 13.170735 -6.2504854 -9.954985 2.513396 -35.518936 -12.178016 4.0940413 1.9681137 6.4304214 22.349194 -26.31001 1.5959222 39.60902 29.29621 7.2136183 25.368229 -0.36328417 -47.520855 18.456327 -11.079956 -30.504366 1.256518 -21.16597 3.196609 4.123032 3.184835 34.302067 -3.1032205 -3.8813772 3.7314243 -8.926116 18.893646 20.100939 9.834884 4.239799 4.427971 9.350749 0.4236054 -14.675964 -14.3324795 4.7449737 0.6232177 -25.324604 9.982328 -14.290277 25.978027 -14.049928 8.8507185 35.774025 22.302935 -2.670666 16.516027 9.973935 0.1772276 16.313253 -33.472374 -4.927902 -9.290322 -6.979341 -7.1988635 -13.753336 -9.117663 12.426011 -0.3822259 -13.627506 9.974212 12.470438 -6.8243885 11.831896 11.487958 -3.7104955 -2.6969256 4.821588 -3.543995 -22.277388 -28.93928 42.82876 31.21507 20.1245 6.492795 -15.641911 -2.0550354 -3.2249568 5.203594 -10.663472 0.57184744 -14.374121 38.68742 -13.798657 1.0304334 -23.10146 -5.2397313 -0.15881455 3.9642258 7.6910524 9.215652 8.532513 -18.886314 -4.431944 11.5996895 -32.377098 -35.089165 -4.125149 29.199987 9.716283 -5.915837 -11.29292 9.733103 -9.71548 -18.836025 -2.707813 -1.4520907 -2.525752 35.05911 -22.179012 1.7544001 -9.728004 13.415897 27.23922 17.038551 3.0267913 -23.512934 -11.379792 31.700737 -32.92614 21.517204 20.651806 -24.592478 13.83899 2.4887125 6.379843 -33.068516 -0.14739907 47.29398 25.975874 -3.8115075 -13.652609 17.981821 30.014801 -13.881737 -5.9037523 -1.6928823 16.2385 40.544876 -25.730175 -7.750827 6.023545 -31.53129 4.9793205 30.338518 -8.649113 -55.510403 13.807948 -13.69321 11.482814 32.071278 5.284608 -2.701105 -30.722755 -16.442507 3.2475626 -0.77445364 -13.870767 24.486893 -8.288673 53.305435 18.704277 -13.493968 -25.41413 -5.03559 13.308368 28.281595 -9.32955 3.5623927 -4.4683495 12.478556 7.2822433 -13.615661 21.620562 7.2237873 -7.5152445 -41.563408 -15.68456 14.219338 -11.287459 -15.176961 2.8699691 1.2544302 8.765021 14.661511 0.35071358 3.4049358 6.609903 -26.358957 1.7753905 19.587915 -12.078659 -4.389443 -2.9869006 13.530998 -31.650974 12.070371 17.457458 -0.22019961 -8.917948 -5.960696 -9.794955 17.572853 11.11796 -3.1945999 21.058481 -4.371793 -13.298507 7.913315 7.1971803 -2.642456 13.707721 -0.2837866 -17.08567 12.997951 -34.499504 -15.815558 0.94952106 -21.10502 -16.62756 13.912206 -9.137607 7.062846 -14.561364 25.660406 28.53401 14.342343 -1.1650251 -15.977593 -0.70840293 -8.207721 6.3649664 -6.2078705 -19.724483 -0.5062763 -23.829838 -23.385365 2.2360344 12.340417 -5.5775623 3.178884 -5.461001 -5.713071 1.7085843 7.640475 31.698107 2.9333334 14.322912 -7.531936 3.5638027 9.511639 -31.052563 -2.3194425 -11.988722 -6.730282 -19.751305 -13.971998 9.596088 -29.287844 -0.21298741 3.3790944 5.302533 6.9003224 18.781654 13.15275 -13.141773 -3.4109538 37.47047 33.26549 -3.116558 16.650421 20.229126 10.166774 0.5512461 -37.471046 -22.671547 -17.35825 22.333961 25.448643 -26.690191 2.165025 -5.397708 31.705519 8.739784 -0.9961039 -3.0180216 33.780308 -1.5625104 6.108286 -26.474508 17.914856 -19.9294 14.614917 14.784838	Cassiatannin A is a proanthocyanidin isolated from the bark of Cinnamomum cassia. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.
5281668	-3.297998 5.410366 -7.219479 -9.23356 -2.8222725 -16.737616 -10.55743 6.87079 -0.8175003 6.8627973 14.857583 -16.402987 5.500234 26.900799 16.71498 -1.5328459 15.753463 -0.8695475 -28.516685 6.5846033 -6.978917 -16.840029 -1.2892984 -18.720032 3.2111585 -3.5936663 3.366247 25.552004 -6.745474 -4.5549564 -2.1815188 -2.4497263 9.554337 7.5559196 6.0445814 8.468976 3.3793542 6.033487 0.6138348 -5.4725976 -0.4927225 1.2909056 2.5820785 -17.715681 1.8643422 -5.0710573 16.38539 -8.579815 4.9560504 19.985453 15.428639 -2.9765944 10.17647 12.953772 -0.027673542 5.8811197 -16.59506 -9.800866 -6.8100867 -4.4875035 -3.521927 -7.0524683 -4.4753118 8.389692 -5.565088 -1.5009866 4.267946 5.783959 -1.0343693 9.938058 10.189713 0.18394294 -7.6512995 0.9356745 -4.951974 -11.849897 -17.944454 22.147743 21.459343 12.550446 -1.1357949 -9.194001 -1.3522828 2.0179057 3.2907548 -4.998342 0.042105764 -8.432883 22.291237 -8.236786 -2.4825857 -11.277501 2.4295805 1.6333342 1.6158658 3.5196009 5.6651597 1.7472956 -11.972925 -2.459544 3.676815 -18.746107 -21.881214 -5.7712665 13.335281 5.2103233 -3.3947544 -8.001164 5.2707086 -4.465943 -10.248946 -3.0260553 -8.546711 -2.4300501 14.209025 -15.305217 2.602706 -1.3138845 9.105381 20.911692 10.83335 2.2692528 -6.1880884 -6.1649623 18.026888 -20.011654 14.664326 13.506941 -10.611388 8.30606 9.489146 3.4429781 -24.168118 3.0712976 27.175398 13.079652 -4.5484114 -4.704115 17.81735 22.51616 -11.920911 -5.7753386 -6.889044 14.286346 22.253958 -24.18378 -3.797311 1.0278412 -19.82067 3.647657 12.987288 -7.567834 -35.475246 9.458729 -4.002899 3.120285 16.87524 7.393289 3.2465205 -19.190569 -13.564873 3.575429 -3.5397105 -11.581098 13.821876 -7.3921685 23.485281 13.01532 -9.078265 -10.343315 -0.6149459 9.991441 14.720557 -0.84817505 0.064289704 -4.8134236 12.522466 8.854934 -9.885657 6.8249483 11.416449 -3.9940667 -23.37926 -8.398522 10.898584 -6.0501695 -15.397215 6.2463727 -0.37356484 5.846232 11.339059 4.448185 4.1661186 0.5279082 -13.609822 0.1415653 11.67112 -6.174289 -1.8614938 0.23498918 4.5200386 -19.675993 6.98995 8.96206 -3.7587547 -2.0833156 0.879171 -7.946431 11.742055 4.604473 -6.1504474 14.765404 0.8497614 -5.407381 9.212939 3.1974525 -0.8327762 5.812305 -0.16383334 -9.571503 3.4827209 -11.994744 -13.915369 0.97800004 -17.711931 -2.8663733 11.070362 -4.651777 2.9362888 -9.720394 11.174982 17.903713 5.610487 -6.840926 -5.971852 1.3810271 -4.410836 -0.29318926 -2.4992914 -11.025405 0.57990605 -9.661797 -10.667847 -0.8763182 2.169536 -2.8448682 6.5916605 0.975084 -6.129968 4.2823577 3.838921 14.728331 3.7795024 3.7272656 -6.9480634 -4.0160155 8.675621 -17.989735 2.9703279 -10.702598 -2.6246896 -14.382194 -14.453213 6.4080815 -19.594166 2.975984 2.2770069 5.265699 4.2527947 10.472751 6.321337 -7.3989244 0.032145917 27.222824 17.184145 -6.2772207 8.177043 12.8125 6.3786263 -2.8399718 -26.449923 -8.493146 -13.249117 10.801075 13.110021 -15.293719 4.599869 -0.011594757 20.262245 7.7631392 4.1932855 2.0545094 18.504375 -1.425821 1.5221667 -14.165841 9.771409 -5.899807 6.0458 8.121144	Kuwanone H is a tetrahydroxyflavone isolated from the plant species of the genus Morus. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a member of resorcinols.
54713710	1.4444848 2.480124 0.60587174 -1.6205329 -3.12447 -2.8532171 -1.9275191 1.3976711 -2.3924916 3.4753277 2.490241 -1.2166054 2.120002 0.6355918 0.2985908 -1.6757424 2.751405 -0.52728915 -2.7019172 1.6974796 -1.6379334 -2.154744 -1.3989165 -3.5803785 -2.5977786 -0.08082178 2.0566292 3.7124362 -1.5556618 -2.6963937 -2.2222743 -0.7250007 -0.07264228 1.9503782 3.223167 1.6758091 0.4393671 1.7197515 0.577211 3.2757502 -0.9878402 -0.7885551 1.20766 0.033953413 -0.7581489 1.1532818 -0.1328848 -0.8417321 -1.657382 -0.8197081 3.3057518 0.24621718 1.3775955 2.3375762 1.2131076 1.4798962 -0.54157805 0.6975451 0.248647 -0.4417664 1.487259 -1.1143818 -1.1406069 2.6317775 -0.9464033 1.6532507 1.3220251 -0.07840121 2.3252912 -1.8050249 3.3877697 1.8655686 -3.3765962 -0.948765 -1.9756757 -1.3452532 -3.4093497 1.0563643 1.280809 1.7866874 -1.5408064 -1.7582594 -0.16847911 1.8772703 1.0626923 -1.0923984 -2.4802248 0.9173399 0.5751761 0.29139695 -0.50124526 1.12282 0.89653766 2.0397584 -1.067203 0.022956803 0.4700907 -1.9982725 -1.8634174 -0.08820365 2.521112 -1.713455 -2.1743264 -1.6053766 -1.7362612 0.37568498 -1.3923153 -0.42584917 0.8029888 1.1486545 0.32439327 -0.20917863 -2.824729 -1.3707798 -0.59003454 -0.76903653 -0.6604959 0.66424024 1.6373626 2.238063 1.7689112 -1.168975 0.9264923 -1.0032324 0.58609825 -2.009703 1.5383871 1.5776315 -1.1738288 0.40484545 0.53252196 -1.3260071 -3.5802398 0.8210474 2.351037 0.3232503 -0.21826766 -1.137278 4.8329177 0.8616673 -0.5505374 -0.13322167 0.18539934 2.5259285 3.0454664 -4.665106 -1.4575939 1.7849644 -0.85654706 0.5581148 -1.3361989 -0.60204285 -2.9267027 1.0394962 2.5372083 -0.42495424 0.9581225 2.4800546 2.8451385 -0.5613362 -2.8441343 2.289708 0.74175525 -1.5739486 0.044510968 -1.3132803 2.3526053 2.483903 -1.2569977 0.6061774 -0.6937672 1.4683132 0.09045026 -0.090575784 0.16776054 -0.15578507 3.0955076 1.3103615 0.8757725 -0.7931907 2.448945 -1.0161326 -2.5234873 -0.15366788 1.3954694 -0.7834461 -4.5667014 -0.035596594 0.63553035 0.28336838 3.447474 2.727827 1.4092933 -0.608242 -0.78256255 2.1337576 3.7710452 -0.52629983 1.6646109 0.09818389 -1.6929023 0.05663917 0.9365896 2.0158324 -1.8335553 -1.6542587 2.071683 -1.5636059 2.3926287 0.66994107 -0.034923602 1.8475116 0.8013779 -1.1932349 3.545971 -1.7471617 -1.0269585 -2.9107406 2.673306 0.6679758 0.3311567 2.6382577 -2.191855 2.1595528 -4.206667 1.1558821 -0.67836344 1.2854514 -0.7576993 0.8536283 -0.015028052 1.217068 0.37928185 -1.5941993 1.0238186 -0.9020385 1.0533769 -1.8138183 -1.7697467 -2.0176666 0.65625215 0.1498865 -0.30243027 -1.5029191 0.26729032 -0.62540543 -0.72841865 0.55303943 -1.636956 0.7356206 2.0632946 1.25458 -0.8109434 0.81544656 0.55534685 -0.4668489 2.555819 -1.293535 -0.102644734 -1.5023521 0.45579073 -1.8958037 -1.2017374 -2.3518267 -2.1662505 1.2091641 2.5238 0.2939006 1.5458167 -0.91082454 -2.0944467 0.92034936 2.0079942 2.6223729 -0.52064294 0.10903099 0.46035564 1.7940679 -0.69046295 -1.2195445 -3.4746003 1.4734092 -0.88125384 -1.011963 -0.10014228 -0.6937165 -0.5027162 -0.6519613 0.870425 1.4229954 3.4205837 0.1418613 1.4001082 0.41122514 -0.455573 -0.6540769 -0.0142426565 0.83014476 2.602597 1.4506564	2-hydroxypenta-2,4-dienoate is the conjugate base of 2-hydroxypenta-2,4-dienoic acid. It derives from a penta-2,4-dienoate. It is a conjugate base of a 2-hydroxypenta-2,4-dienoic acid. It is a tautomer of a 2-oxopent-4-enoate.
9983046	0.26254854 2.8522382 -4.01422 -7.2781963 -3.8954806 -9.613649 -6.7718782 3.9325302 -2.4756114 7.1728578 14.288332 -11.628405 5.7937436 13.25924 11.095446 -4.3159084 10.9912815 -0.08724643 -18.96795 0.5765186 -2.8618848 -12.804061 -0.85088414 -9.351559 -0.54540956 -2.1925893 4.131336 19.932259 -4.6858964 -6.46382 -1.214059 -3.3849926 4.675699 4.9152484 7.4936314 6.477979 3.0136857 4.5233407 2.4375944 -2.9651113 2.6194913 -0.014198862 1.3291343 -14.8738 -0.9237187 -0.86358017 7.113004 -4.4935513 2.112806 9.172356 10.062011 -2.016138 8.133206 9.317027 0.11025117 4.11513 -10.481861 -3.7562983 -2.6369646 -5.5424247 3.907285 -6.047428 -2.135951 7.5292315 -3.7464788 -0.40161347 5.2377315 2.594897 2.5201168 3.516297 5.017556 -1.5754609 -9.883536 0.7073251 -3.1423056 -5.707839 -9.394475 11.355509 11.670643 6.518213 -1.0647953 -4.6358747 -3.4246676 3.6386983 3.0386147 -3.718611 -2.6115057 -6.423981 11.690601 -3.3226147 -0.5530524 -4.5413613 5.1331286 -0.64000744 2.4509375 3.3310149 4.518797 1.8904386 -7.0887256 -2.7891412 3.2431262 -11.306844 -11.5898905 -3.9428582 2.8965511 5.470408 -1.0148537 -5.6134825 4.6284046 -0.94358766 -6.2581224 -0.29323617 -9.280615 -3.333983 5.594192 -5.817734 -0.36203486 0.69926083 5.25121 14.697098 8.48526 -0.15954673 1.749578 -0.7926072 10.409825 -15.109102 10.159182 8.342845 -6.8045816 8.239982 5.2178307 -0.32830316 -14.904801 2.6797168 14.444694 5.6093426 -3.358971 -1.887082 13.778044 13.49051 -6.987743 -1.8795235 -3.2177896 8.668201 10.989893 -20.110126 -4.8988285 0.628806 -12.357581 -0.19316074 2.594655 -4.843807 -22.67552 6.889661 -0.7046297 0.27160957 7.18943 7.2686157 7.3975716 -10.561105 -9.583183 4.053196 0.81894946 -9.348616 8.956599 -2.3493927 11.748512 11.9077835 -8.601809 -5.6914077 0.8318395 11.617985 5.4534254 1.424865 -2.696614 -2.7033951 8.78012 5.174768 -7.1076593 0.8663204 5.5157022 -2.614685 -14.918716 -6.282201 7.9530735 -2.0075662 -13.664223 4.8194776 -0.5346741 3.8927886 6.732608 6.30287 3.327108 -1.5075761 -2.4299064 0.7901057 12.106031 -3.126523 1.5005763 1.8658837 2.0049927 -7.970685 4.7090163 6.2775116 -3.5401378 -2.4754767 3.4979405 -6.5636134 7.840105 0.7170062 -6.6138287 9.885183 1.7635337 -8.291678 7.344611 -1.4330667 0.47155106 1.9277761 2.6871798 -3.6049612 3.8604212 -2.4957376 -10.430066 1.8328555 -10.68742 2.2765152 4.5257263 -0.59721714 3.6671724 -1.3572663 7.4026604 11.182848 1.0276568 -6.635968 -1.5018647 0.15372337 -1.6444544 -3.9699893 -4.472304 -11.174471 -0.7641118 -1.8784983 -4.940705 -1.5359176 -0.6993798 0.9784431 1.0480504 1.4068935 -5.353011 4.6473556 2.2699769 7.6693635 2.3106823 1.7008213 -2.823426 -3.1267004 6.654372 -7.9369936 0.7107226 -7.3033667 -1.6618141 -11.610671 -8.899917 3.0901418 -8.909743 4.831083 4.094664 3.6871629 4.2964787 2.3976135 3.0869477 -5.464675 1.4819012 14.767088 6.086645 -0.48458222 4.634845 11.170732 4.192728 -2.0336487 -17.781275 1.4745836 -8.67118 6.547866 8.387451 -5.789645 0.9374467 1.2170273 12.094193 6.540675 5.9609447 3.3151429 9.639606 0.5996702 -0.7209001 -8.768096 5.8753424 -0.17817906 4.6990366 5.006664	Mallotophilippen D is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 3, 4, 2' and 4', a geranyl group at position 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 5' and 6'. Isolated from the fruits of Mallotus philippensis, it exhibits anti-inflammatory and immunoregulatory activities. It has a role as a metabolite, an anti-inflammatory agent, a cyclooxygenase 2 inhibitor and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a chromenol and a polyphenol.
136187652	-0.6783616 12.361741 -4.1286073 -0.7726512 2.756065 -7.553522 -15.906603 2.508972 -4.5300484 7.005489 13.331077 -8.927074 -4.7950077 19.621199 -2.652006 1.1422765 11.254377 -2.8437335 -18.485044 12.976498 -20.670591 -2.1247952 -2.0757174 -11.752181 -9.947289 -0.9799778 0.4287138 12.529914 1.421935 -3.8344657 -3.5125988 1.6996307 6.7926683 12.309879 2.7417622 3.488036 15.999286 4.3021703 -6.3320403 -3.883688 -9.010878 -0.8764166 2.2017493 -6.4011145 -9.219358 -5.6735773 13.237313 -9.5664 1.9285403 -0.24673843 12.635717 4.598594 9.165965 -1.3607162 -2.4947112 3.3247437 -0.732832 -10.418326 -10.004627 -4.7227135 3.7449067 -1.2952296 0.9540171 5.9623294 1.401985 1.9722916 4.025289 1.2510229 6.077561 1.5078173 -4.041281 7.9119096 -1.5636599 1.1346002 -5.98422 -4.9519043 -3.7855823 11.833773 16.36672 3.5301814 7.522589 -7.5859966 0.9514096 -0.33768207 2.831114 -8.621487 6.5355134 2.672183 21.047333 -4.178828 -11.816472 -17.17006 2.3221085 -1.2012366 -4.7791715 5.479589 5.8850956 -2.7171087 -6.86231 6.7278523 5.496482 -4.5322967 -3.9817526 -3.6455657 -0.08634038 6.7465377 0.7107899 2.2054915 1.1034799 11.086388 -10.235689 -4.8608217 -1.7766252 -4.4079185 7.4006643 -8.133684 -5.918607 0.93608606 3.8776045 6.265113 10.361192 -7.621307 -16.516752 -3.448858 5.901078 -14.354317 18.153776 15.331033 1.2318028 8.89934 9.743656 -6.0913925 -21.959787 11.277099 16.212498 9.343901 3.1677575 -7.171998 5.2783227 6.6592216 -1.872678 3.9443953 7.6455216 13.597679 18.750002 -17.2812 -7.2899475 14.686985 -12.681391 4.8364897 8.784947 -8.98689 -12.492052 5.6042 -4.658169 -1.6555201 10.719424 10.300737 3.7438307 -8.697828 -0.5874955 -1.483625 -11.202931 -3.79962 -1.7718077 -9.87323 22.096546 1.6551814 -7.4697237 -5.109569 -3.4323547 -0.8330042 16.875008 -3.3518019 11.872792 -12.288381 13.317012 1.8360728 -4.2085257 4.66216 12.955339 3.21361 -5.7361135 -5.2064476 13.9273 -0.72112846 -10.721347 4.0120597 5.421619 4.956299 21.67003 4.290693 0.3499487 -10.539151 -5.579532 -2.6452181 5.1055884 -3.5700228 -5.2111125 6.7529907 5.335211 -4.8728375 5.0124974 6.2006793 2.686926 7.110941 -4.700027 -6.147995 10.370006 8.020619 -2.419232 6.4537554 1.2022297 7.2949347 10.105788 6.3052316 -3.9324195 7.5594387 -9.642234 -2.4424038 9.087857 -17.28012 -12.6529875 -10.23149 -12.684697 -5.9810233 3.3406134 -4.496956 3.134909 -2.926626 5.666405 20.842314 5.5531836 -3.0519848 -1.0118502 4.367288 -1.542625 7.4624 2.5127795 -2.3516066 3.9614067 -8.454103 -7.98618 7.751671 2.2613668 -1.6241822 10.268859 6.4492354 -12.855564 0.05737418 7.850744 14.966384 16.520199 -0.18053119 -13.569265 3.9399781 5.6658263 -14.425759 1.0207872 -7.4463377 -4.633666 1.9902622 -7.139108 3.4718552 -10.378624 -6.7687035 -1.1541674 -1.8246849 3.856601 3.5751648 5.4651694 -2.0268996 5.6764793 7.3860373 27.730944 -6.776577 4.354539 0.8785004 -4.5613456 -2.7415466 -14.8011055 -7.305167 -16.332417 10.315655 9.415707 -5.424191 -4.0459514 -11.316515 2.4755027 3.2290764 6.6056004 4.03087 17.078314 -9.643521 6.476491 -15.424461 -2.0750265 10.192924 3.4348767 7.052445	Fosaprepitant(2-) is an organic phosphoramidate anion obtained by deprotonation of the two phosphoramide OH groups of fosaprepitant. It is a conjugate base of a fosaprepitant.
439326	-4.3302526 4.919391 3.1493537 -1.3467541 0.22270162 -17.707182 2.575403 -0.5343431 10.144278 5.0509367 0.5163367 -4.4139023 -7.518209 2.7642646 3.945391 -2.4074433 4.691696 -9.178968 -19.858341 9.669315 -5.156581 -15.044542 -10.742023 -5.063955 -6.437245 1.3485506 3.979527 5.7277846 1.1496335 -6.617394 2.6721933 -2.6349945 2.9247398 8.306723 13.634419 1.7212844 -5.105409 9.232049 3.3739693 1.0595087 -8.652175 4.7787943 -1.0342319 1.0097338 -3.5269434 -0.19083077 -0.5786742 7.147101 -1.5663899 19.089834 7.144746 -2.8119454 9.748104 2.904954 14.1861515 -0.58089685 -3.0627904 9.929359 -2.8913121 -2.9763758 5.2954144 -6.298877 2.771659 4.3748927 -6.9329796 1.3672314 5.560987 3.2720277 -0.5855756 -5.9282837 1.4714191 4.3376656 -11.733439 2.7231886 -1.0762532 -6.2655973 -16.314526 8.685466 0.36996195 1.9157407 -10.247926 -7.2239265 -6.171129 3.3291783 5.9559727 -3.3183284 7.9819837 2.490106 8.3550825 -2.1246195 -1.7119046 0.8552694 0.014808163 5.773448 -2.5148997 -3.1762013 8.708554 2.2748842 -0.66923517 -3.3821044 9.271922 -0.72381735 -13.05582 -1.1145432 7.3962564 2.4180725 -3.0849144 1.1906075 1.6963961 6.1512356 -7.7977324 4.853249 1.8097115 -1.4049754 12.756934 -9.133755 -3.1310892 6.244519 8.615721 8.096646 7.485966 2.9512336 -9.36169 -3.5891867 7.4497166 -16.368689 15.821712 8.296895 -10.661815 8.37929 0.7482387 6.055701 -13.495877 16.566538 18.387375 2.882508 3.4334555 -3.3089619 17.534191 12.611595 -6.574215 -0.79475033 2.965917 5.4893227 20.093954 -9.147262 -6.7232933 15.540552 -11.714752 1.1873177 6.5641 3.5770507 -9.853014 4.902051 1.4287064 3.3106432 16.967743 9.268444 19.098225 -4.281631 -17.97163 0.28585184 -9.350451 -1.4896231 5.4961424 -3.0425162 24.112387 8.019985 -11.809714 0.41817862 7.1599283 10.518368 8.362547 -1.00543 -3.1164181 -0.67112315 14.408906 14.0589285 -3.7201083 -3.0881982 -8.675836 1.6241035 -9.0053005 1.1631894 0.928008 -2.6921182 1.343601 -6.5368366 3.673002 -0.07338942 7.282278 4.6504593 3.0269878 5.326449 0.6215298 6.4226522 2.5456982 1.5643167 2.452916 2.2712862 -0.47082323 -2.3169854 4.6534038 12.312786 3.638443 -0.9649142 -0.12975755 0.62351745 0.07905778 6.5445294 1.8329922 -2.1968684 -5.5097322 -2.8051684 -3.9425373 8.197611 -3.2005975 -0.40028483 4.919003 -4.3098416 -1.2983154 1.6106297 -2.7656498 9.348534 -4.434404 -7.6007304 -8.285657 4.257291 2.2894816 5.8572793 -0.8330159 2.0622287 0.5626134 0.75717306 -1.6583955 1.8140556 7.964775 -1.0847296 -12.808554 -5.693943 -1.8668483 0.24321531 -0.25755033 -3.572997 6.99037 1.6737343 1.9168664 -5.8396072 -3.3745105 -1.4571342 3.973185 3.446554 -5.3188143 5.261601 4.5597677 6.56622 0.9454953 -12.495792 -5.0453606 2.876726 -5.0958066 -6.7363033 1.6503634 -1.7482455 1.4770646 -3.0788798 6.132711 6.4423423 10.553467 -3.1078832 1.0527058 0.23906723 2.2504826 2.1759374 13.155512 12.069633 -2.3361025 -5.8275046 7.0811357 6.658224 -1.592915 -0.84872264 3.4923236 0.7381607 9.177007 -8.595874 -4.598105 -2.2251246 11.052767 3.1051269 7.3516445 -6.7420783 16.012218 -2.2234583 3.4464445 -15.686455 -2.6514435 -2.587184 8.348755 4.1470056	N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine is an N,N'-diacetylchitobiose having beta-configuration at the reducing end anomeric centre. It has a role as an epitope. It derives from a beta-D-glucosaminyl-(1->4)-beta-D-glucosamine.
53356752	3.9827502 18.633669 7.4158025 -15.438231 5.915663 -30.142382 -2.7873397 12.6743555 -0.19337454 9.232313 10.869083 -23.653425 -7.7499638 1.8241279 0.19135474 -8.916599 0.3288617 3.8037922 -41.180195 9.733407 -19.78911 -22.264418 -9.269958 -31.345573 -14.664392 20.637438 3.8298123 20.645506 -10.290974 -16.500666 4.357897 -10.7306595 1.0494822 20.843328 29.910814 11.839869 -14.374 37.20377 -4.8621783 14.977412 -17.056206 -16.955631 -5.0890007 -4.967204 -24.691555 0.51063156 -6.109766 13.429903 -2.8517325 31.777431 22.455618 5.8367953 20.417639 11.843931 25.337234 -14.844792 1.3806931 6.475337 -3.5916317 -9.243482 0.4809699 -30.433893 7.2726383 32.062824 7.1936393 0.72717786 1.5772794 0.9146654 3.5758417 -10.108395 -0.49315763 1.0171646 -18.629707 17.44614 -4.085092 -3.32975 -16.413614 21.303452 1.4759563 5.3863354 -21.562237 -12.319524 -2.7667766 16.523645 7.8364615 -3.5386765 18.66165 9.554994 32.007366 -14.3935995 4.5481796 10.318371 10.8061075 -0.78116965 1.712084 -4.030315 11.966773 2.3614273 11.67607 13.9086895 20.8058 12.005402 -22.830235 -2.780451 -8.119716 11.387549 2.8033125 8.461612 9.3491745 22.254278 -17.653374 15.422942 -12.194534 -4.4634404 17.139708 -11.542036 -7.5166464 12.359185 22.457289 26.312572 32.01381 11.761625 -30.214893 -3.5878377 12.188187 -44.214397 28.256243 30.434456 -8.893562 20.10897 23.679129 -8.609194 -18.10014 22.006739 34.51574 -3.2342758 15.421919 1.5971872 40.722126 8.613146 -20.434914 2.3108263 5.1629567 13.670218 42.86854 -35.921818 -16.994732 36.400543 -28.131054 5.6091585 17.780657 3.3762732 -23.735142 9.508712 -11.846582 13.73611 30.172005 30.697634 46.207787 -6.1232653 -34.269936 5.641788 -21.696302 -15.460965 20.576807 0.66030335 38.88058 22.902401 -18.146786 14.1929655 15.832167 29.877596 4.434607 -2.085497 -8.171547 -0.6290519 39.565453 21.839626 -28.14533 -28.950829 -7.845022 4.2244415 -18.584686 4.087652 17.11727 5.8371797 2.2781417 -7.0870385 14.450653 17.658178 11.162003 31.457441 -4.0631986 2.3550987 -0.8019209 10.564935 2.4182382 15.615421 9.905327 3.1717455 -13.40269 -3.076037 13.651598 18.211864 10.2168045 -15.596759 -1.479955 2.4345806 2.0388498 9.961235 -3.8026204 -4.095842 3.4133255 -19.074781 -5.4770083 6.6060567 -18.272726 -0.35350305 23.92704 -14.243613 -10.399953 7.3742247 -9.2946415 17.469124 -39.323784 -6.4400163 -19.032663 2.5407119 -9.862817 19.429062 0.076469645 6.649274 -11.048865 -5.5678687 -0.67550147 -0.20245248 33.24119 1.0803912 -19.27901 -1.6457391 -5.1287723 -9.008584 6.3687944 -7.0388656 18.350437 9.665838 4.4197273 -13.138716 -9.171626 13.168086 15.141623 0.59076655 -7.12314 11.881818 9.117727 2.210462 10.611024 -29.409657 -20.047003 -3.0840056 -2.8045602 -16.080286 1.083017 -9.260794 14.854694 -3.8191156 8.42518 -10.374218 24.26514 -9.20551 -9.619498 -6.58194 1.8928416 1.9402914 17.217876 36.36476 -11.330123 -18.169773 20.898705 -2.8666399 -6.4425755 -7.5167265 -5.824666 -5.1472654 28.458141 -0.3670713 -2.0345957 -5.300647 22.7845 13.838649 19.752594 -1.5085742 28.400312 -3.692365 9.529483 -28.254484 7.7559934 -3.4396913 17.645033 14.298426	Man-1-2-Ins-1-P-Cer(t18:0/26:0) is a mannosylinositol phosphorylceramide compound having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/26:0)(1-).
121596197	1.6736037 2.981935 -0.6839351 -1.6428412 -4.8424516 -2.4908607 -2.8181272 -2.6729772 1.8867134 5.0670643 4.8947973 -4.08568 -2.8140178 6.9141164 1.5589228 0.19400372 6.940346 -2.5330138 -7.3730717 2.3603907 -3.060042 -7.556288 -6.3609753 1.6804725 -6.155873 1.7080758 -0.5883966 9.693605 -0.011877775 -4.8986826 2.4737072 -0.7693015 -2.6549397 4.0111504 8.877778 -0.8012003 -1.7485765 3.7508833 -4.987313 -0.58223784 -3.8243272 2.874607 7.4970217 -4.0149946 -1.3949434 -2.5604777 0.2211948 -0.03625024 -1.1899142 3.711269 3.614504 -4.5453267 2.1816075 -0.9484909 1.3128017 6.9151382 -1.8807279 6.568496 -1.0269684 -0.7813185 4.876765 -5.980066 -0.8747799 11.911267 -2.6423957 -2.8350718 3.0252857 3.2448213 1.0102909 -2.85819 -5.4520497 1.732396 -6.1147656 -1.3925196 4.314238 -1.3142387 0.35535374 8.163093 2.3616884 4.407051 -1.5521891 0.49921614 -0.27512106 5.6693068 0.7516104 -5.077024 3.4537647 -3.0765107 9.095568 -3.1156874 2.8001428 -0.9945105 -3.3847718 0.38747635 -2.2913175 5.7748027 -1.4799752 3.9656596 -2.9648864 -1.3314859 2.118811 -7.245883 -4.708878 1.4779582 5.472526 3.1926858 -3.1315775 -4.559338 -3.8897698 4.807678 -3.5190468 1.7916324 1.3571196 -2.1098328 7.577097 -3.1915576 0.02028083 -0.7079135 2.381772 5.6722746 0.013872325 3.658071 -3.4643028 0.7275302 5.2145295 -8.618492 6.630185 2.4960928 -2.3014665 5.4533854 1.1027446 1.1486354 -8.736326 2.651179 7.3006287 2.0593102 2.7432482 2.436435 7.57678 4.1352553 -4.3482547 -1.0935034 -1.5045336 1.5751995 -0.53059936 -5.414572 -5.1731663 3.0845983 -3.2634318 -1.6915159 -4.5072646 -0.82820284 -6.8064613 3.8023372 3.6298916 -1.189266 2.9877636 3.2732708 4.4268208 -3.5566123 -2.2317443 0.39303574 -3.8434913 -3.7062712 -6.96642 0.74428684 8.630395 2.1412392 -4.4979877 -2.3995206 0.8891587 4.9101605 0.05873929 -0.071445346 -4.1593447 -2.3341167 0.7435986 5.8641014 -2.5599244 0.12022945 -4.916063 2.1398869 -6.218858 0.3837726 3.7723212 -0.09767461 -3.3224301 2.789674 1.3285081 0.8926672 4.4929795 3.7150884 1.9348595 -4.1063623 4.630849 -0.012995064 6.784021 -0.6776539 2.3940809 3.1744192 2.1318212 2.9381826 2.852468 6.8461447 3.7684264 2.076962 4.685698 -0.9741592 1.7311667 3.5673778 1.5578319 -3.3615513 -5.0003805 -6.166459 1.3143392 0.88781697 1.8501371 -0.3252228 1.2989209 2.8439393 2.2659354 -4.4840446 -1.9223644 0.42738673 -1.3949512 -5.2153826 -2.6493359 1.5228858 0.70551616 5.370959 0.84435093 -0.49507794 2.6372378 -0.90475154 1.9950218 0.76660085 1.2594591 0.44660652 -3.3290682 -7.258596 -3.1712408 1.2375237 -3.206373 1.8642334 -2.6900692 -2.034342 -2.9625733 2.8745863 -2.549071 -4.528081 2.147076 -0.13839525 -1.6804898 3.1990535 0.56024355 4.5638843 1.3677936 -1.0826261 1.6771544 2.739727 -5.412589 1.8428746 -2.8161435 0.51228064 -1.9048504 -2.4826496 1.5960166 -1.372793 2.7906559 -1.7948977 0.67191243 -3.4989717 -4.2564554 5.4325795 5.5243087 -0.16043296 -0.60005724 2.3813262 -2.7579381 -3.7848446 -8.05721 -1.9861329 -1.7089173 2.951911 0.7109955 -4.647797 -9.440013 0.11476617 7.079478 3.856585 2.799436 -2.7293077 10.559478 -0.48399705 -4.8191447 -9.8826065 0.16061544 -1.7937735 2.2831478 4.2895236	(-)-homalomenol C is an organic heterotricyclic compound and sesquiterpenoid that is 11-oxatricyclo[5.3.1.0(2,6)]undecane-1,8-diol which is substituted by methyl groups at positions 5 and 8, and by an isopropyl group at position 5. The absolute stereochemistry is not known; it is either 1R,2S,5R,6R,7R,8R (as shown), or the enantiomer. It has a role as a plant metabolite. It is a sesquiterpenoid, a lactol, a tertiary alcohol and an organic heterotricyclic compound.
6322	0.021477759 2.9130027 -4.010617 -2.3175263 1.2622344 -5.2246146 -3.5262084 2.2928276 -4.184328 3.6175976 2.2502372 -7.9953127 0.3406948 -2.6827307 -1.9727136 -2.5352108 -0.023848295 -1.3167055 -7.7238493 2.2266452 -2.627323 -1.5277883 -1.9254599 -4.208362 -0.6964294 1.6879406 -0.58712816 2.2680194 -3.6368332 -4.3117485 -0.42364308 0.18370344 0.8149245 3.7026517 2.1020706 0.56861067 -4.254398 2.6143453 1.521693 3.988798 -3.0311918 0.067642055 -2.32749 0.12741622 -5.8335986 -0.47731322 -1.7328527 0.07201013 -3.0740488 2.4644597 1.332271 0.8680908 -0.119552776 1.7077239 1.8511027 -0.260356 -0.90082127 -0.93531126 -1.3541706 -2.767224 0.52269316 -3.4593182 3.4386754 3.7117014 -2.0362928 3.1060755 2.500101 2.4103935 -1.4930538 1.7879344 2.892114 2.3039932 -5.265993 0.24155234 -2.2205517 -1.3711022 -1.1429653 0.56399 0.90391695 5.3470216 -4.0395417 -2.8530755 -3.9272232 4.6667213 1.5605433 -2.2518256 0.23459727 2.5665994 3.939023 -0.2521758 -0.96029246 1.327771 -1.7940935 1.8816048 -1.362999 -0.14898428 -0.55190665 -2.9191422 -0.49173614 2.2481039 2.8874083 2.1417494 -2.6975913 -1.3264433 0.4462181 -1.2309022 1.5010849 0.5495716 -0.77125335 1.860886 -2.3477035 0.809137 -3.5423896 0.72904485 2.201351 -2.2126317 2.765686 1.0414351 1.3432385 3.5157342 1.0084399 -0.43047577 -3.3708904 -0.0070760986 -0.53733706 -2.2555466 4.2869983 5.678417 0.68097824 0.26350302 5.7777495 -0.805812 -0.73870605 3.1558442 1.971061 -2.6796503 -1.1884649 1.1968901 6.627871 -0.6544023 -1.1034008 -1.072375 1.8625929 2.1799052 5.980272 -4.501801 -3.2272995 5.242301 -4.608142 0.7692704 2.3123493 -0.09749037 -1.0280747 0.4698347 -0.050133843 1.6756576 4.426717 3.9316263 3.8306332 -0.62064016 -4.052212 -0.3949958 -0.8552886 -2.6455343 2.3595498 -2.9330032 6.4681706 2.3944497 -0.9731124 -0.6292756 -1.7446557 2.282454 1.3800607 0.34276268 0.34311217 -1.772176 6.4639273 2.7291105 -4.982977 -7.0942354 2.5330617 -1.6468441 -3.8479936 -1.7994576 4.2447767 3.0434482 -1.4873048 -2.2878456 3.855324 2.9462712 6.06361 4.405865 1.0200806 -1.5127683 -4.1398997 2.4160974 1.4777849 1.7222067 2.3017013 -1.4973392 -4.336838 -3.2162015 0.45842564 1.7893646 0.51254416 -1.7563803 1.957579 1.50263 2.9236584 1.9869702 -0.6543669 1.9625874 0.8894089 -1.8424058 2.0080545 1.2458719 -2.3817983 -0.5018688 3.561498 -0.060692534 -1.0533184 -0.42934352 -1.9136724 2.5703046 -7.306012 1.5773919 -3.4323485 -2.2684946 -4.9388433 3.2263777 -1.2731794 1.6027306 -4.032114 -1.0926197 0.4071282 3.04264 3.3229575 -1.0022085 0.60613 -1.5204875 1.1546531 -0.09541572 0.029014066 0.83068234 -0.5624633 -2.316186 0.9069106 -1.0673337 0.058327496 2.6735287 3.8720033 -0.28628093 -2.2178152 3.5393472 -0.19644323 3.2639527 2.6269178 -5.157214 0.20760714 -0.41557437 0.85711503 -3.6278505 -0.57009935 -1.5175384 2.6448388 0.2846321 1.9929031 2.8059964 2.670894 -0.94267094 -4.679942 0.20341447 2.3795826 1.4549003 1.1793323 0.8829665 -0.5372384 0.011263281 0.3944658 -0.6433723 -2.2277546 -3.6063082 0.21768796 -1.6344119 3.8758316 -1.9647703 1.6209321 0.010044679 0.86472356 -1.1009812 4.2845187 -2.4106452 1.8243525 -0.9176471 0.21618477 -4.029259 1.8356009 1.4870054 2.4900355 3.1526449	L-arginine is an L-alpha-amino acid that is the L-isomer of arginine. It has a role as a nutraceutical, a biomarker, a micronutrient, an Escherichia coli metabolite and a mouse metabolite. It is a glutamine family amino acid, a proteinogenic amino acid, an arginine and a L-alpha-amino acid. It is a conjugate base of a L-argininium(1+). It is a conjugate acid of a L-argininate. It is an enantiomer of a D-arginine.
21636460	8.231525 5.7205615 0.7180617 -4.0413637 -6.3166127 -2.001829 -5.4202204 -3.1851506 3.5375876 10.546872 13.288236 -9.783626 -4.4149785 15.513813 2.9958038 0.20493811 18.590538 -2.5252264 -11.300401 5.7876635 -4.281066 -14.482736 -11.156508 2.4114857 -11.067696 3.922877 -2.539672 18.894592 -1.0189296 -8.798571 4.096117 2.590098 -2.9219978 7.14664 15.263882 -0.9880122 -2.517499 7.3378644 -6.905172 -0.27447745 -8.710521 4.4010243 19.074104 -5.316995 -3.4537637 -0.58530605 0.75582457 -0.59745574 -3.5985029 5.0646772 6.195466 -8.952325 4.2903666 0.3339979 0.568784 13.170117 -1.8897197 12.112435 -2.5971417 -1.4195322 9.360608 -9.855494 -3.606102 18.965689 -4.0135207 -5.9214683 2.6519578 4.6208863 3.4391792 -5.6660514 -9.364879 -0.57521987 -8.441524 -3.169426 7.8600755 -5.4381557 2.7158887 16.35421 4.8926044 5.7598896 -3.9353213 -2.5135891 -1.4375905 10.574628 2.8547616 -5.6569986 4.779937 -7.2598467 16.844217 -5.1897583 7.056408 -1.6801944 -7.3930964 2.5507152 -1.4537256 8.486974 -2.565881 6.432024 -6.8498015 -3.1260543 1.9749628 -13.602856 -7.6312885 3.0884724 6.8768473 9.1974945 -8.348547 -12.583169 -5.563721 13.458199 -10.918941 7.9800377 4.9161077 -2.774317 11.857338 -7.663342 -0.8796559 -3.9496362 5.9694467 11.870709 4.095538 7.372492 -6.594111 -2.9552138 12.750643 -14.964492 11.921073 3.5040908 -2.8603048 10.5191145 0.29423118 0.8687149 -13.457542 3.3375156 11.287676 6.9118857 7.15514 4.383626 14.868389 9.378876 -8.912995 0.61985886 3.2160034 6.665126 0.5770181 -9.090196 -11.161383 8.226937 -4.5099835 -0.9908198 -8.25841 -1.1126862 -8.604715 4.0548306 6.922977 -2.0391502 6.0558214 6.7491026 11.59957 -5.645938 -5.28794 3.1989913 -9.286672 -4.3416862 -15.5939865 1.2464249 13.384857 2.6064827 -7.8376975 -4.4061575 3.0692925 8.744215 -0.4027887 -0.0031969845 -5.6685667 -4.438029 -2.616575 8.779086 -3.5594716 3.0527654 -8.721407 5.728664 -10.643278 1.1059178 8.25265 -0.1298935 -5.3414927 3.310684 1.6194978 1.3921064 10.157472 6.9771886 5.666555 -8.846864 6.4791675 1.7046705 10.857242 -2.7097533 1.9269009 4.656825 4.5118766 5.3741164 6.7898498 12.360685 6.225906 5.871848 8.114554 -0.28800586 3.0120137 7.6176596 0.68055046 -2.8338046 -8.710848 -11.230118 4.5447865 0.7526121 1.1737986 -4.278463 1.4503572 5.322076 7.4189596 -6.9604564 -6.9699936 -0.81562334 0.14965513 -12.971516 -3.9387746 2.9151497 1.9408445 8.303626 -2.967635 -0.96904945 5.685467 -4.40897 1.3856106 4.1536393 4.6986656 -0.46231598 -5.3891373 -14.354689 -7.0860815 -0.35908794 -9.097275 3.3836222 -8.506343 -3.2661822 -1.4744861 9.957915 -5.158281 -6.5596538 2.7986138 1.1078787 -3.1457386 1.1574708 1.3881114 10.4859295 6.614094 -6.1093144 3.1491985 -1.7298994 -12.369044 2.1379976 -8.372056 0.56116533 -5.1062794 -7.8130636 3.3847795 -2.0259943 7.085073 -4.508869 1.1145861 -2.0353844 -5.205113 13.832806 9.971813 1.1292776 -3.6239932 2.1874454 -5.0570436 -8.190705 -15.156969 -5.517571 -2.128372 0.9974484 -0.735731 -8.413861 -16.19568 0.5091696 14.366133 6.9149055 6.006803 -3.5022478 17.856773 6.4300313 -6.1893773 -17.423029 1.235677 -4.444954 3.0711217 9.453274	28,29-dihydroxyfriedelan-3-one is a pentacyclic triterpenoid that is friedelane substituted by hydroxy groups at positions 28 and 29 and an oxo group at position 3. Isolated from the stems of Maytenus diversifolia, it exhibits potent cytotoxicity against the A-549 lung carcinoma cells. It has a role as a metabolite. It is a pentacyclic triterpenoid, a diol and a cyclic terpene ketone. It derives from a hydride of a friedelane.
193516	-2.557731 8.152839 -1.4898584 -2.7342951 -1.8428448 -6.874268 -3.175429 4.38388 0.5732491 -0.06573955 3.9701052 -7.994887 -1.0106926 6.4296494 0.19036815 -1.081043 0.16315988 -0.74787337 -14.017842 3.7560005 -6.3864293 -6.7290773 -2.862103 -5.219866 -3.011686 1.311995 2.051706 3.9968183 -1.8515396 -6.7317724 1.0386394 -4.1213255 1.6830819 6.735 6.3256087 6.9955597 -2.0970685 3.8864906 -2.2955317 0.577601 -0.8219248 -1.2110304 -3.022647 -4.3133793 -3.886431 1.5491102 1.857997 3.4670362 -0.81165946 5.879478 5.3928676 0.14218156 2.1348147 3.7726307 1.2306724 -2.5690002 3.7552404 -0.43813375 -3.5980506 -3.3050957 -1.1570675 -1.347062 5.0718665 3.0608037 -3.197205 1.383871 3.0168388 4.2979207 -2.9805555 1.3148432 2.8988752 3.9140978 -5.007594 -0.78681815 -3.69142 -0.53088355 -3.3349044 4.3254724 4.880533 5.932979 -3.9331758 -6.113438 1.2608138 3.978298 0.85225147 -3.266678 3.8419514 3.6393447 6.9040804 -2.3000815 -2.434791 -3.2758992 0.43254864 1.8188046 1.0178018 5.2904835 0.47805524 -0.10126194 -3.4831479 1.3146992 2.024197 -0.9462768 -7.144857 -3.743743 3.8838382 -3.7896156 -0.387241 3.8712842 -0.22041582 1.0616958 -4.412072 -4.8776875 -4.100157 -1.8506088 6.894801 -2.3425367 -0.469586 1.4111797 2.6900704 6.832945 3.3628094 0.8376912 -10.137005 -1.7687922 3.3213632 -2.6038475 7.9118037 5.658885 -2.710011 4.1542263 5.719347 1.5491735 -6.827779 4.163334 10.007516 -1.8096783 -0.44887304 -0.6263486 9.74094 5.025655 -1.602875 -4.7385397 1.0240419 6.4767118 8.312843 -4.195587 -1.5420072 6.000229 -4.9894795 -0.088657856 3.6743796 1.5122528 -14.422301 1.3210574 -0.05153963 -0.546764 8.394972 2.8845112 3.981693 -5.4951997 -3.130178 0.016135238 -6.5935535 -4.488131 5.2625523 -3.5347471 9.378844 1.8791474 -0.8378134 0.62575424 -1.5217949 2.154043 5.132714 -5.4564714 -0.122933924 0.41424525 7.481308 5.027182 -1.4418788 -2.541072 -1.2843546 -3.1405163 -3.7277794 1.2779726 5.1747675 -2.7976055 0.254944 1.4510337 4.222582 0.054901727 6.0002494 4.5301857 0.09369843 -2.286 -2.2347612 3.3315313 1.9205108 -0.51819766 -1.3439838 -2.9070008 0.30870527 -2.8094163 4.5559387 3.1193159 3.361309 1.2565466 -0.7314896 -2.7093263 4.2537193 0.8418399 4.199508 4.3937283 1.3960363 4.177555 2.3458009 2.811456 -0.6425157 3.7717173 0.9963434 -2.6991444 -0.680117 -5.547586 -2.341266 2.0042326 -7.550315 -2.2812932 0.93513095 -2.8345158 -2.0579584 -0.5883185 -1.5121853 3.6595466 -1.7491686 0.46079373 1.2444496 -2.9924862 3.4608521 0.09355947 0.21098539 -2.2106683 1.6610913 -4.7959547 -0.8963983 -2.5925603 5.6158857 0.44935715 0.17005219 -1.3044766 0.5056398 4.6301346 6.453202 2.2762077 1.6231416 5.681766 -1.693737 -1.0057852 3.0982122 -5.721697 -0.64407766 0.17639412 1.7212402 -5.099052 -3.22212 2.4259644 -2.1652405 2.6972516 2.9382024 1.4572779 4.3273005 -1.7392282 3.3658178 1.0507131 -3.6570127 0.22726086 7.3885765 4.214332 1.7125666 -2.075831 2.2771373 -0.4344366 -2.9873645 -1.6424878 -0.20309237 2.2118123 8.264703 -2.690841 -2.7684903 2.427121 6.5526505 -0.2805849 1.92121 -2.1345344 8.6177435 -6.6914496 -0.5719762 -6.4081397 -1.9727787 1.0333093 1.5760024 2.0902455	5-amino-6-(D-ribitylamino)uracil is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminouracil. Early intermediate in bacterial riboflavin synthesis. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a hydroxypyrimidine and an aminouracil. It derives from a ribitol.
91828286	9.759493 21.226479 7.958643 -11.745004 7.0683546 -25.934076 -5.8085046 19.171835 1.7483883 16.18422 20.533453 -17.465143 0.1490995 5.038267 4.848336 -13.423341 5.6534104 3.2916253 -35.350357 11.062609 -22.995657 -20.609333 -17.98184 -23.942726 -17.909748 12.40877 5.162997 22.881804 -11.671413 -18.871416 -1.377181 -6.2706385 1.6511952 18.364534 23.174006 12.178331 1.5275825 27.094501 -1.3981824 10.343279 -14.282791 -6.3864646 -3.8244035 -9.215088 -22.958796 2.5345716 7.0057015 1.0172634 -5.2715235 10.431543 26.630655 1.41131 17.693094 14.049131 20.655926 -10.011917 3.30118 -3.1332111 -8.196502 -13.521512 5.0779734 -17.827011 8.451447 19.927448 0.56888145 -0.22039813 7.520378 0.8432628 8.289128 -0.75003433 1.7324929 6.291127 -22.089344 10.071194 -3.215135 2.85261 -19.885347 10.699936 7.909346 6.7091446 -12.184336 -12.208702 -1.0032588 12.248072 4.0192347 -2.735816 13.1253 10.073063 22.24144 -12.676768 -2.583377 3.7376375 11.0153885 2.4307413 -8.290825 -0.43294498 15.967187 -2.2245078 8.403893 7.3670745 12.49751 10.69832 -13.813546 -2.2931628 -8.940182 0.01210922 1.4261458 -2.602299 11.052089 26.897423 -21.069227 -1.6253906 -18.3684 -3.5456262 15.366108 0.7224214 -4.252812 2.9877772 17.280245 18.937529 27.201069 -1.6673704 -26.156706 -1.4084889 14.70761 -33.485897 32.73855 22.920662 -2.1805937 25.354504 20.037859 -5.470935 -19.699535 20.776554 28.659273 -0.035570905 10.6016 0.92683136 34.517334 16.006882 -4.048326 -5.305697 4.145716 19.770432 32.276516 -31.971643 -7.1503468 32.095917 -26.785944 3.0706635 15.406778 1.4194517 -26.846882 2.6840413 -8.250418 6.9381742 20.278248 25.704168 31.490913 -11.646233 -20.71275 5.312905 -22.589838 -15.4613495 14.344984 -11.756354 28.430704 18.043549 -21.670927 3.872208 9.164676 17.326944 10.583382 -5.6808276 0.23885854 -6.732034 31.499199 12.705997 -6.008601 -13.212217 3.2217035 0.5763864 -10.284203 -2.627606 16.281744 3.430241 -5.591389 -2.7374442 6.2599225 5.24509 15.613579 21.022022 1.0271277 -3.6866922 -8.019758 5.8134375 4.604484 0.952585 0.47531852 -0.7677069 -13.856963 -11.084215 13.206245 18.635132 3.7226722 -1.1186805 3.4169123 -2.968792 13.707068 13.3277645 -0.8858412 2.7849102 4.0449715 -3.3187919 0.5903306 8.771185 -7.844369 4.004256 18.284903 -2.5391724 -4.5470023 -1.7291414 -13.064847 10.35048 -27.789942 -7.8819156 -7.2792172 -0.089919746 -3.331942 1.9336113 -0.36109468 14.022475 -8.858264 -10.087946 2.6531456 2.0776381 25.401651 -5.8237867 -5.409095 -5.198 6.8751445 -1.5754654 0.0070433766 -8.44536 13.871335 1.0742693 4.2679105 -6.7978425 -6.2362847 5.179943 18.644287 7.195562 4.7961826 0.8972042 -1.4769187 5.6050873 10.160635 -22.786257 -9.181325 -8.199877 0.87935007 -12.705239 -3.6405277 -6.14333 10.185445 -3.247902 6.578436 -0.04023868 14.676602 -8.738217 -3.8293293 4.121834 15.897615 2.030449 21.303316 12.215122 -3.0626185 -14.875662 4.708013 0.4201593 -1.7582353 -5.681439 -10.882607 -1.2831765 18.286085 -4.853037 1.3155972 -9.573765 12.152257 -0.85059845 22.107353 2.3905904 17.353243 -6.493826 6.9819255 -19.838814 1.1526046 9.376894 7.993969 10.993287	3-oxooleoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-oxooleoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxooleoyl-CoA.
216452	-0.783515 2.9954557 -0.9429225 -2.1386359 0.8825982 -1.006329 -3.490994 2.5675817 0.2091666 1.0189931 2.1843626 -4.1153297 0.32468048 7.097396 1.6426672 -0.9628509 3.291177 -0.29887855 -7.8884335 2.0824451 -2.1695533 -3.0648527 -1.682651 -3.4030972 -0.9321698 0.8527572 0.09048885 5.136278 -1.8810132 -1.5359193 0.98757386 0.033958822 2.9737778 2.5058105 1.8794429 2.2272072 0.4025145 2.8858397 -0.3374411 -0.8534188 -1.3048024 -0.9202381 -0.5017774 -3.1101992 -2.223443 0.004594486 3.2120216 -0.9249047 1.3982555 3.4539227 0.7795148 -1.2908957 2.0079842 2.0949266 0.16222622 0.25886753 -0.7731125 -2.360948 -3.0113103 -2.5390286 -2.1315796 -1.8727884 2.1347263 2.0671988 -0.89181066 -0.33038265 -0.448538 2.2799444 -1.2970326 1.8933201 0.6476321 0.4144311 -2.6785862 -1.2663608 -1.305413 -0.4369339 -2.1869838 4.169005 4.217803 3.8318589 -0.65330005 -1.433776 0.42761213 0.80523777 -0.2238439 0.4131791 1.9709891 0.082484305 5.3224607 -1.874995 -2.4467688 -0.87530726 0.15353349 -0.96197385 -0.1685569 1.4702044 0.4090834 1.6382493 -1.7771741 0.89227855 1.100584 -2.7213905 -4.025908 -1.2635614 1.7923418 -0.19245586 1.9974544 0.03483796 1.2060052 -0.119124606 -1.8938452 -0.1422109 -1.9107193 -2.579769 3.5746162 -3.4940288 1.9013686 0.005365923 1.2899776 4.6947937 2.5428934 0.61793745 -4.790662 -0.5327505 2.2816303 -3.408489 4.3912106 1.1327481 -0.2635944 2.9607494 3.5090613 0.66233224 -4.4210024 1.957341 6.402243 2.0901124 -0.15265015 -1.1708809 6.054106 5.248078 -2.8421147 -0.50212044 -0.7657465 2.8945754 4.078483 -5.7916393 -2.2678428 3.0671778 -6.558965 1.4542098 4.2758904 -0.23544842 -7.285702 0.63088864 -2.7928548 0.80966145 5.5574393 2.7575169 1.9848778 -3.6086261 -2.1968877 0.80206025 -3.2312098 -3.0722353 3.027891 -3.105724 5.7454433 2.5397258 0.42755184 -0.7144207 -0.65749615 0.0023811683 4.4869747 -1.8427032 0.2739049 -1.474027 2.7821038 1.4955144 -2.0272117 -0.7719024 2.397063 -1.9004452 -2.2707086 -2.6661627 4.014468 -1.3671017 -1.0795664 1.9166989 0.3817494 0.49193698 4.881353 1.9996693 -0.7550735 -0.23951018 -2.3981194 -0.081397295 -1.8315178 -2.1471546 -0.12781055 -1.4568545 0.954645 -4.6534824 2.0799823 2.1533866 -0.72503436 0.7951478 0.13086696 -0.44153363 3.969586 2.496133 -0.37852284 4.3247466 1.6250266 0.82880485 0.73445356 0.69763696 -0.31983584 3.3762672 0.41765893 -1.328603 0.10072795 -4.196138 -3.0730314 1.4388864 -4.727293 -1.7625449 2.9591389 -2.8230212 1.0700164 -3.4727788 -0.1783426 3.0962274 -0.5721711 -1.691298 -0.4243655 1.6248404 0.49717402 -0.016608208 1.5511248 0.36242774 0.54532105 -2.857425 -2.1334887 -0.27524334 2.4769785 -0.5887493 2.0271647 0.9874418 0.2957768 0.83871114 0.89689356 2.1748562 1.6889961 0.34956276 -1.9578286 -1.5214764 1.7314975 -5.179673 0.43698552 -2.703171 -0.28508723 -3.3733416 -1.9991883 2.131561 -1.3524591 0.13674115 0.8921163 1.052642 -0.07685858 1.8704894 0.73964405 1.3741794 1.4402776 3.2003472 5.267122 -1.7726352 1.6902606 1.1600697 0.699623 0.26253456 -2.8224213 -3.508314 -2.6187577 1.538087 3.7939687 -4.057039 1.906171 0.7598795 2.015968 -0.8598176 1.6221982 0.4040085 3.795424 -1.2307589 0.67510706 -3.4335413 0.955341 1.2316036 0.42032185 1.6848019	Pyridoxamine hydrochloride is a hydrochloride obtained by combining pyridoxamine with one molar equivalent of hydrochloric acid. Used for treatment of diabetic nephropathy. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite, a plant metabolite, a mouse metabolite, an iron chelator and a nephroprotective agent. It contains a pyridoxaminium(1+).
91825573	-1.4517293 1.2313279 -0.20743194 -2.4805732 -2.197075 -5.74499 1.3707466 4.1003275 -3.9342027 4.6159806 0.96563125 -4.8921485 0.12761113 -4.234009 -0.39819083 -4.95754 2.8833828 -1.4477471 -6.9245343 4.028119 -3.956026 -4.7820563 -2.7389739 -9.369956 -0.108970046 6.251057 1.3238906 4.85061 -1.074674 -9.227831 -3.4732347 -1.6035002 -0.77110314 6.696519 1.8581631 4.588904 -2.2308197 12.9701805 1.4725683 8.111405 -5.8974857 -2.0922415 -2.8648252 -3.175427 -4.2009735 5.3544865 0.5658405 -2.2494895 -3.36708 2.930097 4.7722797 -0.9997256 2.5573661 6.927348 4.6920238 0.47278562 3.6469283 -1.0583403 -0.9414152 -2.1570613 -0.07044917 -3.6398113 3.1691606 5.6949096 -2.6588454 1.5881985 3.1388218 0.039214052 1.6264467 -0.24138418 3.4550486 1.0128546 -7.6145496 2.3202455 -4.329505 -2.550098 -0.7578099 0.34317407 5.3181653 2.3528259 -2.7853959 -5.544764 -4.0723796 2.5108027 3.787836 -3.2853577 -0.10474759 9.191363 2.4149034 0.37192738 -1.4213461 3.5868268 -0.9382372 2.2746747 -3.2271893 1.9728626 0.43917337 -4.053709 3.0727203 0.5679288 2.5530527 -4.051388 -5.1025085 -3.3194373 -5.9951525 0.30819893 -1.4003153 -0.118222006 -0.26736534 5.8384356 -4.9232326 2.2949123 -7.554822 -3.1487784 1.3423163 -0.6377759 0.6859475 5.3036356 -2.3186572 6.3613343 5.4139433 0.08086931 -3.9532952 -3.099352 0.796041 -7.4125667 6.763417 5.7602005 -2.291386 4.254757 7.503499 -3.678102 -7.0580935 4.543656 7.4369526 2.309698 0.7070394 -0.9088549 14.111397 0.22634405 -6.325768 0.039733276 -0.42453444 3.0600593 5.643463 -8.83341 -1.5337063 4.736977 -1.2679212 2.2795284 2.520078 -3.1260486 -7.318204 0.6618151 -2.172116 0.7248877 9.02208 2.9336154 7.507937 -0.42230627 -9.934497 0.61277515 -4.639456 -3.469498 1.8041033 -4.9753985 9.448506 7.211573 -3.7172725 5.0351157 2.7248123 0.28786564 5.5852685 3.0816379 1.1954899 -1.756259 11.593017 6.862026 -8.42328 -3.4700084 4.5367236 -3.1813412 -8.558267 1.787842 3.6859293 2.0644984 -6.4318743 5.8412724 1.0029156 2.3679469 7.9535913 5.6396456 0.55406654 1.8460788 -2.4697602 1.6707193 5.9406724 3.708505 1.5643995 -0.88025826 -6.409023 -2.0603244 0.8927355 5.453892 -0.100962274 -4.8707027 4.7091064 3.227232 -0.80747896 4.71284 -1.162414 5.3914766 4.2344794 -3.348732 8.717231 -2.6654787 -6.695343 -1.1983424 5.3903036 0.76182944 -2.0379627 2.494251 -4.7479706 7.025569 -8.31683 -2.257431 1.7438837 4.65955 -1.0095943 -1.6828388 3.8232255 2.7593703 -6.721098 -2.8036788 2.2195027 4.636825 2.840128 -0.7163377 -3.724783 1.1454858 3.686442 1.5937775 -4.0309434 1.0288972 1.11198 -6.467944 2.0728269 1.5827441 -5.3596263 0.04904139 8.806756 -0.39518738 0.12678656 3.3194182 -2.501895 -2.629439 6.122424 -3.666495 1.1202707 -3.9207308 4.7552814 -6.4790826 3.6822615 -0.22032729 1.000611 4.165631 4.3872056 -2.7971714 4.2851367 -2.0258188 -2.8177533 3.2209697 9.839865 6.214671 7.55622 1.9695498 -5.12878 -2.4455018 -3.4325209 -3.516043 -6.276991 -1.2792797 1.1358986 -4.6347747 2.6044915 -0.97472644 5.0990825 -0.9424878 2.7872465 -1.6519578 8.408469 -2.9360983 5.388613 -2.3268206 0.60579634 -7.7525864 1.8601243 2.8640785 11.758115 3.4707901	Sodium feredetate is an iron chelate resulting from the deprotonation of all four carboxy groups of ethylenediaminetetraacetic acid and the addition of an iron(3+) and a sodium ion. It is used for the treatment of iron deficiency anaemia. It is an iron chelate and an organic sodium salt. It contains an iron(3+).
42607465	5.8131084 13.674806 2.4034421 -6.0641074 1.192399 -9.17565 -6.8310876 5.0367384 -7.7827682 8.727262 14.187052 -7.522401 3.6812472 0.84131294 0.5421324 -3.5928981 5.7114615 7.4867673 -17.061403 4.0663843 -3.930814 -3.8954737 -1.6920242 -11.999049 -8.039398 5.848029 0.963288 14.191816 -7.344334 -8.432855 0.43684068 -5.907277 -4.8144035 6.799967 16.44546 8.325667 -1.0343128 14.191218 -1.7155994 4.885401 0.18284558 -8.741604 -4.209744 -4.9133954 -12.779803 3.1905735 0.23210587 3.7128432 -2.6530864 6.3362675 11.420539 5.83008 9.062764 7.268825 5.5410624 -8.483698 -0.017560929 0.31080168 -1.9789177 -8.058675 -0.25153545 -12.434614 3.5486846 17.044657 3.2451 1.5579702 3.5261993 -2.413286 7.6476703 -6.572843 4.1313424 0.31553805 -8.915847 4.6978273 -2.4505217 4.811907 -6.7317586 12.002909 5.6608033 5.2202067 -6.825962 -0.28690377 2.4125512 11.566082 1.7689942 -1.6016296 2.9924293 3.6435876 17.09375 -10.530956 1.1070204 3.90648 9.118915 -3.0822728 -4.202898 -0.693492 3.1062398 -1.5615429 6.204964 6.3532553 7.877431 4.6916037 -7.5065165 -2.5230076 -10.041911 4.471247 1.0666586 -0.12065363 5.5913696 11.89641 -7.429269 0.16556235 -14.472804 -4.0946617 2.1692593 2.2444592 -9.305039 7.189506 8.73074 10.488076 17.253168 1.9299854 -3.6593513 0.80043423 10.2357855 -23.418325 14.347982 17.598362 -4.579767 15.046497 13.982989 -8.189153 -7.0884476 7.2299743 13.728249 -4.4846034 4.689914 2.0368822 17.60529 6.682913 -4.828299 -0.53531694 1.3532381 6.588056 14.811511 -20.70177 -4.744929 17.307325 -13.578092 1.0978663 3.2605054 0.18264765 -13.253087 2.6167622 -4.8992414 5.3270683 6.1689315 14.946308 20.317308 -5.1995125 -15.29368 5.0738873 -7.103342 -7.122722 12.424107 -0.657724 9.119307 11.783499 -7.402219 7.7318172 4.6223655 11.31545 1.2105896 1.4916227 -1.7841896 0.4169657 19.047718 5.8110433 -9.172915 -9.49623 -0.10000487 2.7513425 -6.6214976 -0.6581546 10.973551 4.619248 -1.492856 -1.620595 5.9979296 7.6659045 3.7491772 16.1021 1.059481 -2.4407337 1.7988372 6.345187 6.7483153 5.920706 4.37706 2.734672 -5.4734707 -0.2862139 5.3583355 3.403892 5.887 -4.965076 -0.27028278 -3.846036 2.7441335 1.0227866 -4.578293 1.3964672 6.8110185 -11.063706 1.6010382 -1.48099 -0.86242664 -5.646428 11.517013 -4.5934205 -5.661937 9.70293 -7.0482483 6.5540977 -22.343512 2.6879365 -10.790976 -0.61897326 -5.3866034 6.096949 5.664793 4.8626614 -3.4135103 -7.167784 2.905056 0.8640565 16.134094 -3.2993197 -10.011585 -6.7122073 -1.0766422 -0.50069666 3.8935454 -4.0741715 4.7925997 4.109942 -2.443348 -0.80012965 -3.0391324 14.1130705 10.510874 1.850489 0.06684585 1.535831 4.2907944 -5.3238916 10.0992565 -9.843653 -9.385619 -5.055179 5.8639803 -6.7161603 -3.2794986 -6.587679 7.980221 0.20174147 7.1355042 -4.946982 10.101823 -5.13404 -5.7358932 -0.5446972 1.7316954 -1.0275044 3.6066666 18.583511 -2.905327 -5.322064 9.3830595 -3.2637281 -5.0027795 2.4694982 -6.4611473 0.4744551 11.843033 5.1751637 3.12413 -6.2036715 8.699104 6.7185163 7.7593303 0.40408838 9.239449 -3.335094 7.122779 -5.0307355 0.8468071 2.224152 2.1400094 5.271229	1-arachidonoyl-sn-glycero-3-phosphoethanolamine is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as arachidonoyl. It has a role as a human metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an arachidonic acid.
11966112	6.6049023 22.576826 3.3700862 -7.151956 7.157128 -29.398357 -7.7523937 15.569789 3.7053695 14.117767 21.652958 -17.05589 1.4444937 14.535117 9.894168 -8.928966 10.931904 0.24752404 -38.780582 18.661797 -19.174053 -20.449778 -21.233383 -17.60462 -17.961664 4.8667684 5.3058605 23.319649 -7.202451 -15.535276 1.4788284 -0.78982633 5.5080323 16.355886 22.31199 9.682568 6.6979423 17.78686 1.6976011 -0.4568207 -13.050946 3.451836 -4.3238125 -8.983254 -15.420261 -1.2498207 11.30109 -3.350381 -2.6951835 8.891407 23.11277 -0.9695195 12.412921 11.879362 15.806119 -3.982264 -3.0212255 -0.35870516 -8.080292 -13.484054 5.0388727 -10.699968 8.58234 17.386951 -5.896129 -0.2461235 7.41405 2.3384476 6.3990498 1.4551806 3.4467053 5.9703736 -20.966179 8.494187 -1.6033016 1.9304814 -23.599388 15.981572 9.967933 9.991055 -7.0485864 -9.780183 0.44266245 10.487662 1.6099935 -4.2495546 9.414514 1.7590902 20.934013 -12.159202 -4.8682303 -5.232098 7.4386506 2.9204288 -8.242953 -0.9537947 14.007159 -3.240532 1.4519799 2.5598276 10.769142 4.4207387 -14.989864 -4.072012 2.690759 0.47384793 1.28753 -2.8304143 9.482178 20.989105 -18.13918 -5.780996 -13.839266 -4.9709506 17.842445 -5.1885347 -5.2288194 4.552517 15.009317 16.759993 18.640837 -2.9605012 -22.564308 0.49063665 16.456465 -26.990187 31.260769 18.338877 -6.481313 21.303038 11.779145 2.036531 -22.011356 19.553024 30.924349 2.7851343 7.5020475 -3.4925396 27.181505 21.126446 0.3470434 -4.5066285 6.23329 17.799574 29.141066 -25.905495 -8.095876 25.4498 -26.780737 1.7346083 17.116165 -1.4465127 -27.768513 5.4008512 -6.2978015 4.6546497 19.05155 18.561573 23.995281 -15.670486 -15.429926 2.302688 -20.328 -10.697615 13.353267 -11.566429 33.43526 15.017874 -15.708928 -6.029764 5.231319 14.233172 14.831924 -6.1362467 0.41796184 -5.30937 25.928387 8.825508 -2.810885 0.4318215 3.1031308 -3.4932482 -12.534443 -4.580409 15.837466 2.1179483 -5.110523 -4.8485074 1.0198454 -2.485824 19.077377 8.820865 5.384837 -4.7471213 -4.4308515 8.779238 8.874711 -5.684422 -1.5178583 -1.1172612 -4.149586 -11.936901 12.311399 16.3119 3.4532442 3.156749 2.6961148 -7.0893807 14.772881 12.244974 4.8842235 7.53173 3.5353854 1.8740578 5.310029 12.836455 -3.519821 7.458397 9.103044 -1.9767591 -0.41430122 -10.742322 -13.307772 5.6340747 -16.394794 -9.864402 -4.243108 0.19245566 4.0532565 -3.3162837 2.036338 16.225014 -2.4931877 -5.4676995 -2.1314278 0.6383403 13.011662 -3.8039074 -6.01964 -9.103629 4.767816 -4.03978 -5.465274 -5.291997 11.310515 -1.7027824 1.2268045 -7.481199 -7.3690724 -0.7812228 15.51745 12.607051 8.4960985 1.5666244 -5.4686913 7.0883703 7.550127 -21.289925 -6.787331 -7.502144 -3.6361752 -13.052158 -7.6453104 -1.0226463 0.5671445 -2.901579 10.083459 4.370484 9.1657095 -3.730843 0.17057852 2.996058 13.433999 0.91704357 24.94627 3.8121362 -1.5582978 -7.609633 -0.8874566 2.162422 -5.2997293 -5.9582076 -11.290617 6.876857 13.33932 -11.617308 1.3408971 -6.9991107 12.201633 -3.7308764 13.258518 -3.5155535 16.312872 -6.0527096 3.785719 -18.378242 -3.1344182 7.83528 7.674116 9.9919195	(E,E)-piperonyl-CoA is an unsaturated fatty acyl-CoA and a member of benzodioxoles. It derives from an (E,E)-piperic acid and a coenzyme A. It is a conjugate acid of an (E,E)-piperonyl-CoA(4-).
72304	-1.1383865 5.268663 -1.842581 -2.525892 0.435014 -6.4719715 -7.49262 3.6664197 -3.731764 2.2878845 4.4316344 -4.289755 -0.67832476 6.506867 3.9381685 -3.0169392 3.1400301 0.8886429 -7.313017 3.3861544 -4.052367 -1.6023571 -0.8737258 -4.170822 1.4149975 -1.6204166 -1.8353429 4.918061 -1.5131125 -3.9864469 -2.1236928 0.002811022 2.7376084 0.7096675 -0.05022538 3.5625618 2.3886654 1.6579295 -0.19614185 -0.29171625 -1.6233823 2.8067055 2.3668895 -4.3560777 -0.5074955 -2.8889418 6.8408537 -3.4265358 -1.0323327 2.3909032 6.2910833 0.4402712 2.8218834 2.706965 -3.4578855 -0.7760129 -3.1239538 -6.173827 -5.0084605 0.7053313 -0.25085446 0.14111927 -1.4091119 0.83875847 -1.2762879 3.5995255 -1.4328678 0.8162041 -1.4335623 3.41995 -0.61363685 1.6058184 -1.0549581 1.0188985 -1.176288 -2.1393642 -3.6614065 7.3615475 4.2999845 6.8178873 2.3001418 -3.1939702 2.230793 0.10247651 -2.2896702 -0.5774137 2.1717935 -3.186573 6.473516 -2.2314663 -1.2885016 -7.554941 -0.7225829 0.47528395 1.0226204 0.31729975 -0.9397547 0.079692885 -5.509324 -0.011324845 -4.7283797 -4.2127013 -3.9880838 -2.4455009 4.578466 1.2666426 1.3039172 -5.072391 2.2895718 -1.0701689 -1.9972316 -3.6396286 -4.1063786 -1.8277904 6.2006187 -4.3037386 2.8483913 0.5128364 1.1910952 5.9063325 1.6544445 -0.8720868 -4.353892 -0.8605261 7.748179 -5.5820184 2.8037164 4.3321495 -0.085274234 0.3060077 4.9440203 1.2349712 -5.0895653 1.9269165 6.3397765 3.3965156 -2.8798676 -6.2675166 -1.9321064 5.5225806 -1.7972814 -0.49852288 -0.75489336 4.962629 9.286508 -4.3979526 -0.052149832 0.1921216 -5.418345 0.5837115 9.859585 -5.4584002 -11.112779 2.2504969 -2.1355097 -0.5326208 2.4429564 -0.8306593 0.6037178 -8.478232 -0.42529115 -0.31759185 -3.1658201 -3.036023 6.139856 -1.4540476 9.24635 2.9923933 -2.3155816 -3.5899022 -0.53287345 -1.2231568 5.8267665 -1.2752801 2.658309 -3.448098 3.5575786 -0.92451763 -5.3606296 0.5251678 6.9627824 -0.5822424 -5.8861003 -1.8430705 2.569299 0.82826525 -6.0978713 3.3861454 -2.412365 -1.009014 6.0642962 -3.3922443 -0.43628377 -1.6079763 -5.6802983 -3.2824872 4.1930885 0.3067657 -2.4962788 -0.85916525 0.4608914 -9.514897 0.8307369 3.108183 0.69546515 1.7229078 0.46552694 -2.085918 5.794659 2.1067696 -1.1257274 7.0780964 1.4168675 1.5974907 4.770189 1.3540958 -2.104647 2.8727748 -1.9667557 -3.889728 1.744308 -8.239748 -5.118363 -4.62161 -5.524977 0.8339416 8.056841 -2.5656078 2.1029985 -3.7398853 1.6797004 8.100969 3.8465323 -1.3504305 -3.8553157 -1.46902 -3.4606335 0.5955043 1.2690347 -1.8669298 -0.19827321 -6.0651298 -5.2947106 0.69979584 -0.66436917 -3.0404356 3.6977334 -0.33817855 -5.115864 2.0391068 1.3873744 5.2450185 3.981701 -2.3508523 -3.514611 0.2724967 3.7198336 -3.7781081 1.041928 -7.0072527 -1.8742119 -2.7672777 -5.4452214 4.991521 -6.4555287 -1.5592134 -3.3981855 0.604972 -0.38552853 5.483242 2.9641716 -1.8770665 1.054874 7.519708 9.83886 -2.807883 3.2142956 4.9061003 -0.06309928 -0.82593936 -6.922027 -7.127115 -4.285666 7.4848657 2.3564677 -2.8491998 4.1467543 -0.5511955 5.646489 0.74174 0.6572386 2.0618064 6.029304 -1.9002876 2.5947337 -3.638614 1.7146658 0.29762164 -0.24412906 4.932533	Isoflavone is a simplest member of the class of isoflavones that is 4H-chromen-4-one in which the hydrogen at position 3 is replaced by a phenyl group.
53477853	-3.0156386 5.6804214 3.5641901 -0.6514531 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491925 -9.85235 -4.6197805 -7.0799866 1.8131325 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.540404 -1.3663774 1.1469702 -2.9379935 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.360733 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.485527 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575234 -0.31283566 3.6748881 -1.4741966 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363133 7.9330134 3.0964508 -1.5401484 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112284 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.599884 4.240383 19.136164 -6.9346957 -6.9823737 14.022782 -11.135212 1.7245347 7.4723024 3.354646 -8.94769 3.8204677 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.11566678 6.7783012 2.022514 -1.7408845 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.9268894 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.262736 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139659 3.34362 3.1219788 -5.7398686 5.0520372 5.6644063 6.941477 0.3446012 -12.434986 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347847 0.9374967 0.6401539 1.1638668 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.8830566 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.9872847 -4.9175014 -3.110266 10.607903 3.3706925 4.9934726 -5.549119 15.249858 -1.4909295 3.4862492 -13.641368 -1.9073099 -2.919517 7.5373664 3.6764088	Alpha-D-Manp-(1->4)-beta-D-GlcpNAc is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-beta-D-glucosamine.
5281527	3.534386 4.2854147 -0.3011772 -3.2760239 -5.9709773 -2.6754284 -3.1048527 -0.56643313 -0.8981646 4.057604 10.150377 -4.169842 2.247849 4.7071385 1.85601 -2.9077668 8.466555 -0.04861304 -8.67213 2.3876343 0.27326798 -8.022115 -4.5570345 -1.8064117 -5.4968376 -0.39814493 1.1321814 9.882972 -1.4397256 -6.0490193 0.34697875 -1.1431322 0.042480353 4.7622247 7.728874 2.247531 0.025418974 4.049436 0.02932058 0.20191944 -2.3112972 2.4532373 5.649629 -4.847907 -1.8670617 1.2973505 0.17810346 -1.9068425 -3.0637496 -0.47227815 6.246226 -2.6103048 0.9787208 2.9001904 0.043361533 7.1496468 -2.662507 4.5205708 -0.5327946 -1.8689498 5.019878 -2.4342988 -2.2425733 10.145104 -4.3848257 -0.27125806 4.272444 4.774889 1.8277305 -3.8068664 -0.38299766 0.93820554 -7.2196493 -0.9707209 1.3924571 -0.5441985 -2.936862 7.896257 4.0114093 5.3006716 -3.5843077 -1.6172287 -0.7805681 7.87073 1.2598032 -5.0145245 -2.9566293 -3.471228 7.392585 -3.3221507 1.9643004 -0.57141757 -1.2105118 1.6587716 -3.95661 3.1974113 0.97503227 0.36898318 -4.6025977 -0.43049538 3.452112 -6.8815393 -4.8183465 -1.2160733 3.2105029 3.4443653 -2.2820423 -4.7987504 -1.1023908 5.3257065 -3.6713216 2.5772846 -1.6910065 -4.0320735 4.7869854 -2.423975 -2.6626902 0.7295002 3.4063828 7.0240545 1.1398232 0.9695934 0.6329362 -0.5938824 5.4490156 -8.651175 6.5566077 3.9263625 -1.7414857 4.951842 -0.91850555 -0.5953188 -7.78972 2.0664206 7.9677873 2.19456 1.4452825 0.9220577 9.6332245 6.686799 0.0614807 0.26179588 -0.55223817 3.0005758 1.5245117 -8.866823 -7.404747 4.150925 -1.541749 -3.7066755 -3.959203 -0.1461261 -5.508806 2.6547031 3.1441417 -0.58878136 1.2552933 2.7765648 5.0316267 -4.7519774 -4.226872 2.3489766 -1.2208157 -2.598871 -2.4429421 -0.13484572 8.338546 5.765221 -5.9356523 -2.3135624 0.32003105 6.874696 0.20200242 0.6469449 -3.522785 -1.1954068 2.836238 2.7345676 -1.9858953 0.9110927 -2.135609 -1.1495858 -9.449781 0.37305388 2.3026445 2.0140896 -7.839264 3.1926978 -0.48763224 -0.5656406 5.748695 4.302555 3.377636 -3.8412042 4.835762 1.2795818 8.605403 -2.2467327 2.6782434 2.1338885 1.2219777 2.7493587 1.075442 5.695831 0.87741923 0.11600919 5.348768 -2.1364632 3.7285883 1.6803672 0.38480514 1.2514861 0.63538176 -5.7251587 5.8511896 -1.2937919 0.13648885 -2.655677 1.4532487 4.264282 2.8580537 -0.40317786 -4.1541986 0.3979012 -2.4761853 -0.61919487 -0.86553156 1.3362648 1.2557712 3.2087834 0.6115244 2.7852015 0.42999184 -2.2042038 0.28383508 -0.15299532 -1.1821175 -1.3692824 -5.3716426 -7.224026 -1.7512265 -0.49716616 -5.5052166 0.9577681 -3.2134356 -2.0393958 -1.1862783 2.4929895 -4.67961 -1.9208758 3.461201 0.4395407 -0.74563617 1.9637104 -0.8002493 1.1853645 4.4403863 -0.8898355 1.1767265 -2.2110567 -4.3206515 -3.551322 -4.010547 1.231276 -3.061748 -1.1379244 4.4161224 -0.12324358 3.8049247 -3.379748 0.49638963 -1.728856 0.13279846 7.55541 1.8425615 1.6005518 -0.93937516 5.050954 -2.804334 -2.308781 -9.913173 1.014868 -1.8390927 2.5186846 0.21963777 -1.6210308 -5.3915343 1.1027918 6.0171885 4.1837463 5.787182 -2.332248 7.103831 2.0173683 -2.736851 -6.671497 1.5582942 -1.456648 3.4423852 4.444873	Phaseic acid is an apo carotenoid sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It has a role as a metabolite. It is a conjugate acid of a phaseic acid anion.
12876352	2.1690814 12.968957 -1.6065639 0.75069374 4.2933817 -14.842238 -8.148045 6.9599667 8.222854 5.553671 7.6998463 -10.341391 -4.513066 13.355505 4.99627 -4.10919 2.7639036 -0.84784365 -20.282686 7.1949816 -7.981439 -7.348617 -18.34166 -3.0195222 -9.174931 2.5429873 -3.8014443 5.5242443 2.1519935 -7.6918564 4.217194 0.78153074 4.4130273 5.624574 14.278538 -1.4758606 1.8278712 7.719243 3.354946 -8.208567 -8.003712 1.7998215 -1.5893515 -1.0622886 -8.512033 -0.9063771 5.096418 -0.65047574 -1.126981 4.417239 10.997827 -4.5467215 5.9343724 7.1090636 7.8869677 -2.4572363 -2.725457 -1.828846 -7.3608236 -4.7469497 2.346345 -5.3954782 3.4322503 8.534238 -5.3266587 -0.6492513 2.097225 4.0899673 1.1145949 0.9277413 0.9541917 0.03295757 -6.944885 1.4647957 0.24264097 3.6072125 -8.330845 6.344589 2.8473127 2.791211 -2.48255 -5.3134375 2.7989886 5.2356358 -4.0908656 -0.43666705 9.853001 0.90462995 5.010995 -6.5677013 -1.7702041 -3.6055605 3.2520201 -3.2398849 -6.47313 -2.380687 6.992193 -3.1231906 0.8736363 -2.3492348 5.158206 2.6315584 -11.498974 0.07559766 5.803287 -0.037791356 6.322213 1.8399706 3.2664914 5.967244 -5.572899 0.2754385 -0.3726232 -4.09069 13.184356 -4.5988226 -2.1231654 -0.45002207 14.020779 7.493872 9.429944 0.026429936 -17.191326 -0.89228 9.095778 -9.959533 17.06921 5.1053524 -3.117294 8.080499 0.3355481 4.833994 -10.017801 10.158922 20.075682 1.7250882 8.134369 -1.2396259 12.358871 11.69257 5.134699 -3.8083396 6.8689923 8.789871 11.733277 -2.6033778 -3.7613454 15.535642 -14.711233 -0.71157426 9.920948 1.0717971 -15.031443 -0.8782465 -1.3471471 2.0527298 12.102499 8.829748 8.276165 -5.9025736 -5.0822973 -1.2504206 -12.516027 -2.354661 4.2213864 -8.699735 20.52496 4.8777037 -6.1400347 -3.250556 2.487735 -0.7766136 10.327795 -7.0177126 0.41359016 -1.445457 7.588007 -0.07246405 5.4207935 5.2132783 -4.9882607 0.004154671 -2.2706256 -4.327769 7.6918344 -1.4165461 1.3602308 -5.1346126 2.8211808 -6.213597 10.749554 -0.48889 -1.9648684 0.29133838 -4.7483706 3.9700763 -1.7840489 -5.7146072 -0.03247015 -1.3243623 1.0126466 -3.702038 5.524256 9.885484 5.600561 1.0945529 2.8151946 -6.2779937 6.6911807 6.5667186 3.2045994 2.1991305 -1.1604614 4.557352 -1.664264 8.747786 3.3478708 7.313668 3.3496208 -4.32653 -2.2245162 -16.8127 -3.9356232 3.2697935 -4.2788234 -8.049159 -3.5334165 -6.671806 2.2107546 -3.921434 -1.3766295 4.3649397 0.420108 4.597178 -1.2987757 -0.027381659 6.55862 -0.21413428 -2.9471626 -3.229554 2.478314 -9.204989 -8.172214 -0.4673243 5.538113 -1.9103332 2.745684 -5.1949534 -2.7079859 -5.336335 8.98114 4.5934715 4.4096875 3.0658202 2.8234842 7.854773 0.2841112 -14.232678 -6.630699 -3.2765908 -5.502543 -2.7108276 -0.39266038 3.4989777 -0.5877953 -4.488324 1.9084163 1.5829877 2.6066296 0.8740642 1.445672 3.9430914 6.602857 -2.082673 15.160736 3.096328 5.442987 -4.3025575 -2.976689 3.8139844 2.6382582 -6.420771 -2.0924041 1.32027 3.794883 -9.872772 -4.668244 -7.3782105 3.2694678 -4.2925315 4.355231 -2.5535605 8.74522 -4.2691307 2.3575373 -7.172861 -1.8388216 -0.040634565 1.3488766 2.0125723	Adenosine-5'-phosphate-2',3'-cyclic phosphate is a 2',3'-cyclic purine nucleotide that is AMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. It is a 2',3'-cyclic purine nucleotide, an adenosine bisphosphate and an adenyl ribonucleotide. It derives from an adenosine 5'-monophosphate.
8221	2.0782943 2.4420197 2.1476314 -5.9281363 2.5227838 -2.5968106 -1.9710779 4.7634435 -5.100952 3.1687987 4.322764 -7.614487 0.3386826 -2.6992679 -1.6982266 -3.4760342 -2.1122305 4.561137 -6.80407 -1.20657 -4.6439586 -2.766752 0.33209175 -11.508604 -1.4692688 7.037851 -0.008019712 6.542996 -4.8450394 -3.9807112 1.420628 -3.9813426 -0.7919285 4.4004073 5.5722265 4.6111712 -5.34002 12.503546 -2.3936923 5.883055 -2.3112192 -8.692605 -0.12245057 -1.2925968 -7.8668275 -0.050406173 -2.3746703 2.9823563 0.35572255 5.9573474 4.9633517 3.11841 4.624957 4.342182 3.1310458 -6.787662 1.7262651 -1.4660664 0.9831067 -2.706617 -2.3442554 -9.121523 0.93955904 10.546615 6.433106 -0.050637 -1.7291149 -1.5621617 1.822328 -2.1003587 -0.874559 -3.0505846 -2.996163 5.4404006 -1.4691286 0.14876138 0.5940222 5.5991077 0.5713796 -0.079013556 -5.517914 -1.340262 0.46859795 5.5737658 1.7662758 0.33456522 3.3464699 2.0979517 10.31937 -5.0457172 2.4532933 6.1138716 4.976328 -1.9067246 1.116319 -1.4016105 0.8378107 0.15942265 5.0515375 7.388183 4.4821596 4.6862073 -4.212255 0.29363424 -7.562231 5.3724403 2.525477 2.7072992 3.5266964 7.631188 -4.0536823 5.9594746 -6.1213236 -2.0343404 1.6123852 -1.4949161 -1.0359764 3.267465 4.941594 8.465904 10.002622 4.1379404 -6.866104 -0.30581513 2.6544757 -11.661347 5.224734 8.002962 1.4401627 4.8148017 9.625961 -6.753902 -3.210345 3.5163958 5.4031644 -1.7526504 4.879823 2.727011 11.04821 -0.79771066 -6.935191 1.8004766 0.47821227 3.7479868 9.157434 -11.924766 -5.2932096 9.597465 -6.8078184 1.9335681 3.3967834 -0.28344476 -4.798891 2.7540252 -5.409094 3.6944628 5.084902 8.788878 12.392037 0.106677085 -7.66463 1.3991278 -5.503458 -6.293861 6.840924 2.0167174 4.7349935 8.143605 -3.3592393 6.594727 3.8915534 7.5037956 -1.4328268 0.5458792 -2.5101142 -0.6007878 11.079273 4.2050085 -11.10562 -11.421408 0.2899866 1.2084904 -3.7230783 1.0623751 5.980838 3.7664387 -0.90617025 0.36351353 4.53533 7.4613156 1.5762688 10.580968 -3.422155 0.656832 -0.59029293 1.8228515 0.03698352 5.979139 4.834967 1.7995445 -5.7169952 -1.221043 3.1158774 3.5004966 1.5828675 -7.308935 0.33965406 0.027407184 -0.65118176 0.43593517 -3.9655368 -0.88032806 4.7965894 -8.426364 -0.1346063 -1.3284545 -6.5695043 -0.974735 7.019885 -3.8989038 -3.3669012 4.5276237 -4.2480774 4.1472836 -15.238208 1.572427 -4.381003 -0.11990512 -5.2498016 6.1595573 -0.63624746 1.2352294 -4.6991196 -3.1727211 -0.17832622 0.36612418 9.386867 0.9545355 -3.3630135 1.8920264 -1.1433638 -3.673469 3.2192812 -1.9689454 3.1422615 3.8944864 3.0149388 -2.5147235 -3.5273612 6.329249 4.8702416 -1.4427365 -0.98074776 1.96706 1.7076566 -3.060374 4.4684324 -6.915635 -6.812919 -4.016066 0.6489436 -4.7950315 -0.78392184 -3.79569 5.2080894 -0.39108163 1.0879885 -6.539097 6.730799 -2.0063677 -4.7562943 -3.8785312 0.91551983 1.8199109 0.3709269 9.593955 -3.5956054 -4.011764 6.771523 -3.98748 -4.5636373 -1.7950916 -2.8646584 -2.8343422 7.6323376 2.9294915 1.485457 -0.27039206 5.480411 5.591016 6.3687186 2.4315948 4.7933993 0.38364342 3.3082793 -6.696945 5.212995 -0.5578022 3.7231953 4.8680425	Octadecan-1-ol is a long-chain primary fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 18 carbon atoms. It has a role as a plant metabolite, a human metabolite and an algal metabolite. It is a long-chain primary fatty alcohol, a fatty alcohol 18:0 and a primary alcohol. It derives from a hydride of an octadecane.
90659830	3.8916388 15.774173 8.263253 -15.027846 4.113193 -25.346548 -5.5224333 9.4342785 -2.2456198 10.354144 11.749223 -18.369692 -4.48825 1.3085595 2.39312 -9.813677 2.8851154 5.1519485 -38.3649 8.07275 -14.131176 -18.254032 -8.152961 -28.550987 -13.912765 17.365166 3.964835 21.140348 -9.879485 -14.764441 4.4713383 -10.851824 0.107651204 18.11917 29.546577 11.877639 -12.741766 33.003326 -3.206496 13.0890665 -12.249513 -16.7917 -3.2894406 -2.3166416 -20.64087 1.2245251 -5.607689 12.026411 -2.9364204 29.095434 18.944128 6.249632 20.062653 10.403284 20.59876 -13.558644 -0.62900794 6.638276 -0.8724995 -8.979699 -0.2565614 -26.825087 2.7181242 28.15187 7.553252 0.29101795 2.2008438 0.23053002 5.249047 -13.18483 0.9893594 0.14027789 -15.383881 14.234733 -3.7940896 -2.486928 -15.511585 21.188969 1.6597841 4.8761234 -19.748278 -7.9925375 -1.3351297 17.16223 7.763149 -2.3088152 12.975041 6.9561663 29.308392 -15.686362 5.0380325 10.577369 11.58789 -2.102502 0.5449305 -6.239737 8.052311 3.7231903 9.254777 12.069214 17.689856 8.5400305 -20.347332 -1.686968 -7.5730505 13.889821 2.0886111 5.9790316 9.35102 19.686764 -15.536274 14.622663 -12.616819 -6.7478194 13.929235 -9.304198 -10.565537 12.690584 20.671768 25.443075 31.621262 9.886447 -19.95724 -2.5636468 14.412178 -46.193886 26.01744 28.271051 -10.16191 19.500433 21.518309 -10.784717 -15.517874 19.433283 30.778484 -3.2035406 12.849382 1.4343072 36.26353 9.884586 -19.018929 2.8157153 6.7343154 12.837722 38.327065 -34.94439 -16.383545 33.132862 -27.403936 3.2648928 12.962123 1.7909744 -20.7548 9.341276 -10.720614 11.836342 23.293936 27.747242 43.81615 -5.814623 -33.49462 7.021578 -15.947469 -15.040692 21.00542 1.5600522 32.99812 23.204021 -15.757172 13.980215 12.80975 26.43087 3.0095868 -1.4297678 -7.636302 0.4278904 36.18751 18.885874 -25.977694 -25.861181 -7.185381 5.7606597 -17.455952 3.0470688 15.675375 6.2827744 -0.61918163 -7.515089 13.076605 16.471914 9.4940195 28.87266 -4.086613 2.8244865 0.9603914 10.572676 3.8840573 13.604117 12.807843 4.736194 -9.224842 -1.7226809 10.985941 15.671881 8.624796 -15.987595 -1.9393208 -0.5136306 0.9963553 6.1570344 -6.1528754 -2.742549 4.2989707 -22.154493 -3.4975913 4.445459 -13.055732 -4.090734 20.2656 -13.629996 -8.751146 11.411491 -9.17241 16.3009 -37.30406 -2.7282062 -19.187141 1.4928315 -8.154351 18.593601 1.0868239 4.889831 -6.685155 -7.082752 0.35224438 0.013110265 30.379318 -0.2686797 -20.909056 -5.1109977 -5.781443 -8.836699 6.172946 -7.2217927 14.169835 11.191221 3.6464818 -11.353795 -9.857376 16.330938 14.670579 1.1617869 -6.778398 9.896319 10.266229 -0.7940948 13.541763 -25.221672 -20.073856 -5.6900306 -1.7036943 -15.876649 -0.4347803 -8.843216 12.273963 -3.7361088 10.071442 -7.7645464 23.108007 -8.124631 -9.830145 -6.830422 1.0990299 4.59456 13.451141 35.418114 -7.915816 -11.267517 20.868675 -3.4346688 -9.152162 -2.1705947 -4.6094685 -2.841673 26.254604 3.0484164 -3.0373514 -5.829048 23.327024 15.95274 18.121788 0.8481855 25.764046 -2.117788 11.156514 -22.38247 8.48286 -2.8269598 13.851043 11.23902	Beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-[(15Z)-tetracosenoyl]sphingosine is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.
24778947	8.022064 13.966501 5.3069124 -13.260995 4.6315746 -11.760914 -8.491235 9.153611 -12.859026 11.213853 20.569242 -14.423895 7.08562 1.1911966 0.2242144 -9.912221 2.3227394 13.359679 -25.25398 1.8085444 -7.2236233 -7.647965 0.1305304 -21.907236 -11.258382 14.077163 0.3624785 23.85831 -12.678351 -15.113493 0.35172924 -11.918701 -6.0901017 10.677871 22.353687 14.571093 -5.922805 28.82787 -2.4208076 12.630269 -2.826417 -17.743288 -5.156634 -7.818358 -22.537891 4.2169766 0.42534977 4.1980314 -3.2820292 8.3228855 19.3429 7.013697 16.192123 9.504272 11.744097 -16.44649 0.22948629 -1.8737713 -2.214533 -10.060258 -0.9109524 -22.175747 2.1963449 26.6371 9.335493 3.9173117 2.425682 -4.243444 12.6224785 -11.712666 2.5668905 -1.2966778 -12.31719 10.814109 -2.8769693 5.9343996 -9.791311 15.489311 6.7722573 7.0706253 -11.7032175 -0.8032022 1.6903366 16.597855 2.9910223 -0.74818426 6.80956 6.446484 26.75234 -14.819578 2.6538253 10.269123 17.069656 -5.201871 -4.602911 -0.69370866 7.1326933 -0.32859594 11.812323 12.978635 11.827312 8.192115 -9.857843 -1.8563648 -22.168995 9.79075 2.625184 -3.4338646 10.703442 21.723406 -12.736065 5.785719 -23.360445 -5.7996492 4.2088304 7.5662646 -9.929649 10.276723 13.766805 18.445738 29.319838 3.1933095 -7.344729 0.7280433 13.610824 -42.927765 22.054886 29.739603 -1.6456772 21.766214 23.625523 -16.429134 -10.663381 9.138885 17.808823 -4.2072787 9.928183 4.439631 29.368948 5.9171996 -11.995565 2.4220111 2.016423 9.320058 24.889442 -33.71479 -6.539313 25.647772 -20.185064 0.6776464 5.1121273 -0.5288411 -22.164175 4.545591 -9.357673 8.82628 7.5572453 23.524311 34.716457 -5.229921 -23.198038 10.955245 -11.496255 -15.048375 20.038698 -0.19878016 10.106015 23.010693 -11.587373 16.26807 11.641668 21.251474 -1.4349492 5.708677 -3.7327673 0.12986037 33.08175 9.108275 -20.152315 -21.576443 2.267855 5.625344 -10.91485 -2.9971428 15.861578 8.378273 -8.039963 1.6677463 9.167061 16.041124 7.1571255 30.178392 -1.7391281 -3.9297993 1.749865 4.5877237 7.186619 13.078376 9.457099 5.402804 -12.40272 -0.71047014 7.07009 4.6505055 8.498034 -10.540184 1.7535948 -3.7328715 4.6672306 2.148435 -11.2014475 -0.030032456 10.481277 -19.533484 0.24262142 -2.7498648 -6.3251843 -4.835547 21.655455 -7.308002 -8.251437 16.894709 -13.403847 8.669672 -37.39576 4.1920815 -14.565676 -1.4305924 -9.602979 12.35662 8.612371 7.410974 -8.068493 -13.622251 6.116011 1.615667 26.161423 -4.0209584 -14.590293 -5.014391 -3.0869594 -2.7508934 7.1519337 -7.7350507 5.708892 7.741491 0.66507137 -1.5289999 -6.654194 20.736916 13.106907 2.4742758 -0.13432878 2.2396846 5.930631 -6.9470673 15.626088 -13.853851 -15.289009 -11.005275 8.65103 -11.919067 -3.7829309 -11.429451 15.273904 1.0792842 5.666244 -11.462987 16.896997 -7.5107594 -11.824079 -5.1583343 5.5530214 4.3217397 3.698576 27.869854 -5.6322594 -8.126815 16.161264 -9.744637 -9.308943 1.7661121 -10.412517 -1.130161 17.830065 11.837796 6.197181 -9.162117 13.026231 11.859592 17.129238 6.7520895 13.212603 -4.119234 12.64148 -11.359874 4.5896983 4.925463 6.3515406 10.055889	1-[(9Z)-octadecenoyl]-2-[(5Z,8Z,11Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:4 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (5Z,8Z,11Z)-eicosatrienoyl respectively. It derives from an oleic acid and a (5Z,8Z,11Z)-icosatrienoic acid.
92136150	5.6889114 19.462902 2.7467265 -13.766608 4.5392003 -16.4331 -9.712025 14.33805 -5.5577497 8.39635 17.705923 -16.64369 2.9683318 0.5385738 0.3869 -9.324846 0.44470266 7.5184197 -24.122894 5.138157 -14.341425 -10.383001 -5.6924233 -20.175238 -10.572214 9.30927 0.44454306 15.925398 -10.148447 -14.483401 0.15610437 -6.8320208 0.01622139 12.008724 14.658354 12.829579 -4.972338 24.226822 0.4447946 8.990669 -7.1180706 -10.327698 -4.4462776 -7.9295487 -18.123306 2.2875957 3.8626072 3.1073115 -5.222525 10.292745 19.140781 4.817944 10.722184 12.855305 11.348804 -11.546903 2.6312513 -2.7182293 -6.5101147 -7.1995964 -0.59074855 -15.561103 5.44594 18.393969 2.4419327 4.900534 5.1669025 0.34781832 7.4863777 0.43354383 2.3581457 -1.8787832 -12.299033 9.177784 -6.269471 0.7340425 -8.163326 13.389219 10.394017 7.631136 -11.336456 -8.353892 -0.6282686 11.626797 3.8450623 -3.1930535 5.0814 8.952188 21.964352 -10.803895 0.35706627 4.069386 8.874776 -0.345156 -2.906581 0.08733538 8.73028 -5.514099 5.5968037 9.93317 8.666776 6.7022123 -12.444681 -3.5862248 -13.90812 3.194537 3.8053658 -2.508873 7.289212 15.635124 -13.085512 2.7502065 -15.335581 -2.6167958 6.31619 -1.0593935 -6.4965687 5.955527 12.427141 17.322685 20.784107 2.650708 -17.530937 -5.6812596 13.852776 -25.729116 21.80601 21.724113 -1.2386682 13.927294 17.321898 -9.112227 -13.018697 12.379542 19.029263 -1.0396531 5.184425 -1.4920247 27.300213 7.0010095 -5.7910852 -2.0361805 -0.16248515 12.475461 24.745256 -26.68164 -8.367364 25.249876 -19.107689 1.4268869 11.472102 -1.1870701 -19.12093 2.8951828 -7.018094 5.9242473 15.650619 19.409779 23.136278 -6.06405 -19.185472 2.5061574 -16.243176 -11.730958 14.728657 -6.551615 20.528889 17.15867 -13.433113 5.5982976 8.113077 11.357717 6.198622 -3.1027792 -0.03448969 -3.1490648 29.555477 9.303618 -16.815182 -15.335662 4.3513513 -0.41010052 -10.446525 0.47998488 13.449624 10.205332 -5.4805536 2.6943567 8.406077 9.145431 10.730494 20.654064 -1.7530142 -5.5954337 -6.9721346 1.4506623 4.566504 7.360279 4.8194976 -0.13664253 -14.766206 -6.929139 8.795266 11.394635 3.7521179 -6.8352075 3.7728403 -1.8748225 7.7739177 8.135952 -7.5594296 4.8923273 6.8483973 -6.6132526 2.6697068 0.8363923 -8.474321 0.10969437 15.94448 -4.4678254 -4.984633 2.449879 -14.767167 7.556009 -29.61576 0.71695065 -1.2503133 -3.345112 -5.9761004 5.1849227 1.56055 12.1728525 -7.560519 -10.323182 2.6894314 3.0326827 17.657757 0.0364837 -4.8744283 -1.3822907 2.5634232 -7.074255 0.035590928 -4.485946 6.690101 0.22163591 5.7983446 -3.8839753 -8.241064 12.848759 12.01158 3.9534166 5.2145476 -0.32470396 -2.820213 -3.9622345 13.138049 -18.227417 -7.2913313 -11.09785 4.5546503 -12.53238 -1.6884404 -1.9162639 7.0892 -1.5716318 2.8269012 -3.657447 13.319845 -4.211398 -5.3299527 -0.83603716 9.364113 6.735419 15.695091 14.467492 -1.6450839 -9.137709 10.530563 -4.471092 -10.513423 -5.7889276 -6.8355618 0.9860555 18.11715 1.7140689 4.8543572 -5.9864283 11.195001 3.1207418 19.231497 2.3641791 13.345359 -6.3892655 9.992501 -11.553584 5.1851997 1.39287 6.5152717 9.294635	1-oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are oleoyl and 6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl respectively. It has a role as a fluorescent probe. It is a 3-sn-phosphatidyl-L-serine and a benzoxadiazole. It derives from an oleic acid.
57339245	9.211119 10.709031 -1.8021674 -9.770494 -5.91302 -10.72357 -11.07244 2.0508966 -5.3709426 10.806703 10.9838915 -15.091172 1.1135443 11.43808 2.4123385 -1.9989078 7.080658 1.3392413 -15.606536 6.7088246 -12.976135 -10.887748 -7.5241857 -12.798134 -13.658344 8.205098 1.3357286 25.286299 -6.291122 -9.829894 3.0039234 -2.9368737 -4.466477 11.096749 19.479292 5.825864 -5.6234193 12.471592 -8.480054 7.917794 -5.486058 -5.5604396 11.540517 -2.0619993 -10.2321615 -5.5196247 2.6989408 -0.11880922 -2.765664 10.232525 14.190738 -1.7658144 9.40379 3.805943 5.6454334 0.18471316 4.1829624 4.059562 -0.9787143 -4.04223 2.2896297 -19.07194 -2.9446287 22.252174 0.53501827 -1.1157366 2.2782915 5.1607594 4.950298 -7.3003564 -4.7798257 4.5786304 -11.570246 1.2129297 1.3836278 -4.7204037 -6.3703175 17.490313 5.243185 8.74826 -8.363946 -0.6533882 1.0054975 15.069873 5.128362 -8.483407 4.3360558 -3.9952326 24.465027 -11.2124405 4.8951917 0.8873341 2.3757057 1.1226767 -1.6567814 6.4502854 -1.213978 3.201841 -2.5875921 3.786447 4.1716247 -7.215632 -10.727642 0.24249148 -1.3079997 7.594039 -8.0036335 -6.936586 -2.7690725 14.625534 -11.895558 3.8059661 -6.9173794 -1.6767348 5.5407 -4.200883 -2.55156 4.236044 11.001355 15.8568535 13.802104 5.5039315 -6.76293 -0.98512554 10.958957 -23.954906 17.564606 13.921598 -4.017293 9.384487 16.233006 -5.3777046 -12.196541 3.3327959 11.556156 0.4159397 6.579028 6.3588834 17.677555 5.6096005 -11.383491 2.2590725 -0.76009333 8.447922 9.3804245 -19.860807 -8.982439 11.46898 -9.575215 0.56735784 -2.4907053 -5.5139585 -14.373846 6.8436456 1.4567254 -1.4299098 6.085521 13.625512 17.1574 -4.6712074 -13.03045 5.675702 -8.00132 -11.089799 -5.062637 0.14998968 11.718688 10.039159 -6.67281 3.2089565 0.6790765 13.551178 -2.6527944 4.29106 -4.782926 -4.5976644 9.366545 12.309619 -13.597322 -10.875479 1.0164993 7.2987485 -10.857907 -0.8019146 12.046961 3.5410028 -7.7369394 2.2402132 6.7836747 12.698197 9.064252 17.31559 3.2511866 -8.955835 3.3402975 0.4344502 8.673965 5.2280188 7.35833 5.512505 -0.58341753 0.07516585 8.799372 9.85184 5.6941957 0.18666512 5.497567 -2.7704132 4.0869045 4.531524 -1.8016582 -3.4120114 -1.4446504 -12.040463 1.4196317 2.8954768 -4.007296 -5.162421 6.088387 -2.3677695 2.1661906 -2.1338713 -8.372114 2.9615114 -14.781936 -3.916075 -7.621982 2.4507957 -5.929905 13.296781 1.9811645 3.3684206 1.5670917 -8.129428 7.331135 1.8722609 12.385219 0.19981335 -3.969569 -8.259378 -9.75991 -2.7702208 1.4410362 -0.3850164 -2.6675146 3.4684813 -0.95988613 1.5575018 -7.611515 -0.15926176 7.146957 0.6308934 -2.3911188 2.965086 2.0520265 3.4845905 9.7671795 -6.696958 -4.207675 -0.91572285 -3.5221465 -1.9216223 -7.524734 -3.3610997 -0.19846424 -1.4626479 4.023533 -6.827896 9.783695 -2.6931956 -5.1358466 -6.991132 -4.219093 10.325475 7.2430797 5.561314 -2.3196673 -1.4876456 5.272118 -11.7428665 -16.0407 -1.2166778 -2.6786227 2.9024882 8.407226 -1.7859213 -10.26197 -2.3338532 13.6650305 8.389 9.888474 3.7937047 16.386936 -2.6714878 -2.38375 -17.521786 3.7249403 -3.3220153 2.719175 8.433131	Ergosteryl palmitate is a ergosteryl ester obtained by formal condensation of the 3-hydroxy group of ergosterol with the carboxy group of hexadecanoic (palmitic) acid. A natural product found in Chaetomium globosum and Chaetomium longirostre. It has a role as a metabolite.
77845	1.1842011 2.5211196 0.7498371 -3.3895552 1.6172009 -1.9539362 -3.8446426 3.537596 -3.7342958 2.603478 3.0345714 -4.3083687 0.8188824 0.8606785 0.6628147 -3.060164 0.29675034 1.905687 -5.320813 0.27035254 -3.0871093 -2.4330218 -0.6614445 -5.8195004 -0.59215844 2.36587 -0.5091233 4.214634 -2.9033146 -3.4771109 -0.09555116 -1.3759061 0.08431634 2.1760945 2.2745936 2.805668 -0.81232196 5.816955 -1.3410804 2.2469478 -1.573047 -2.7850442 1.347461 -1.8844306 -3.0981784 -1.3087124 1.4323503 -0.6039671 -0.5087081 3.2460608 4.1725826 1.6364077 3.0753732 2.446734 0.32822552 -2.4636774 -0.22913894 -3.2276304 -1.167282 -0.57950133 -0.7397275 -4.865858 0.35299575 5.4857974 2.987833 1.4080071 -0.9270717 -0.95094645 1.5248218 0.008737668 -0.8231596 -1.011429 -1.7222347 2.5134962 -1.3567291 -0.32776725 -1.0074565 4.4671903 1.0787889 1.8200698 -1.6257513 -1.1458168 1.7327998 2.0913775 0.0757397 0.08972184 2.2093132 0.1334836 5.8440375 -2.4326751 0.34911603 1.1435876 2.0577116 -0.7779316 0.73607194 -0.43816167 0.27729505 0.6304582 1.4700661 2.4795353 0.1967803 0.25134307 -2.5333424 -0.7899554 -1.8780625 3.0733151 1.8587943 -1.3624017 2.107548 2.2159436 -1.9430172 1.2385399 -4.3143444 -1.4410899 2.0063195 -1.6895972 0.7395843 1.2810845 2.433348 5.042811 4.775273 1.1129963 -3.3260007 -0.87203276 3.1553626 -7.0454254 2.7923145 4.105398 1.242616 2.5208542 5.61134 -2.1793668 -2.394666 2.8155472 4.153674 0.22651887 0.939469 -0.16108346 4.045567 1.692978 -3.2197545 0.6643527 -0.20281288 2.4838104 5.9093122 -6.638864 -1.3696573 3.7057426 -4.972006 1.0541114 3.5105596 -1.2905483 -5.0230265 1.4969707 -2.617038 0.86806893 2.5170705 3.5087326 5.194404 -2.7243333 -3.4810896 0.86126685 -2.4077444 -4.152886 4.547278 0.5182155 4.315216 4.4432783 -2.3005583 1.7223213 1.5884334 3.0205302 0.954198 0.49253666 -0.7427506 -1.2764238 5.8104033 1.7546387 -5.9679947 -4.540387 2.5188568 0.46847853 -3.6401398 -0.33191454 3.2960384 1.9799576 -1.9305298 0.9050405 1.295076 2.8106613 2.1184492 3.2822387 -1.6751091 0.010048598 -1.3230507 -0.693912 1.1309261 2.681202 1.4493105 0.40762317 -2.841583 -3.0814571 1.0744483 2.809236 -0.019274548 -2.6024637 0.18196765 -0.21259724 1.400787 1.257263 -2.21881 1.2091609 2.7529716 -3.6880648 0.9899852 0.043721687 -2.8870614 0.27258578 1.9797949 -2.616468 -1.0864972 -0.67210376 -3.5799367 0.38306588 -7.770756 1.2293828 0.7502936 -1.1013991 -1.6532786 0.7850943 0.49932665 2.5991216 -0.21202075 -2.28957 -0.9311083 0.008622985 2.8854928 1.0000931 -0.4534647 -0.0691866 -0.07492763 -2.5311453 -0.25980413 -0.3127029 1.1944067 0.5800402 2.3939898 -0.7186191 -2.6821291 2.8697426 2.3363245 0.9947794 0.47609678 -0.24639189 -0.5815869 -0.9908945 2.858502 -3.6121383 -3.1410737 -3.9307358 0.26890388 -2.2046523 -1.5363218 0.25516063 0.27780148 -0.026845705 -1.5225918 -2.5844972 2.5039144 1.8311741 -1.5667622 -2.517203 1.1566811 2.2313776 2.896556 2.0131304 -0.5696877 0.21433762 2.7533228 -1.2919588 -4.09231 -2.3744993 -2.4281569 1.3689742 4.0017877 0.6623253 2.126835 -1.1565516 4.318941 2.1445343 2.9969745 2.544017 3.7976837 -0.26598498 2.1917915 -3.8232837 2.332339 -0.3089186 0.62339306 3.7869031	2-octylfuran is a member of the class of furans that is furan substituted by an octyl group at position 2. It has a role as a metabolite. It derives from a hydride of a furan.
564	-0.01142684 1.4911586 -0.7370238 -1.5729885 1.1602088 -2.5803976 -0.97217214 2.5698535 -1.3429732 1.143346 0.27784646 -2.9019008 -0.54317236 -1.199068 -1.5585198 -1.1373575 0.25146103 0.7036454 -3.8127542 0.5784956 -1.6453404 -1.8960183 -1.1464708 -4.047286 -0.20139731 2.1452134 -0.078321636 2.1507769 -1.7067981 -2.439985 -0.19162484 -1.3648386 0.91331506 2.791247 1.3648748 1.8662381 -1.9587716 4.236708 -0.035931133 2.9988315 -1.2739586 -1.4285513 -0.3218186 -0.26987112 -4.2439537 0.3121426 -1.0670213 1.76833 -0.4801096 2.3890185 0.8669413 0.96028316 1.5326161 2.485565 0.8268312 -1.4049461 1.268682 -0.70771575 0.3147476 -2.2203474 -0.6533439 -2.469312 2.2196953 3.3720536 -0.09494046 0.36696357 0.57980615 0.5106691 0.7236539 0.23013258 0.8640467 1.2009377 -2.198776 1.0832605 -1.0520958 -0.9930137 -0.9888874 1.6416082 0.9691964 1.5359054 -2.3581846 -1.7138205 -0.57883054 2.8292108 1.0967491 -0.7060528 0.24994949 1.8698289 3.574644 -1.3795742 -0.31416616 2.1891873 0.54975206 0.8233063 -0.57094616 -0.40295088 0.16571689 -0.8159262 0.9225087 1.9981232 1.3205072 1.21123 -1.7279598 -0.8611884 -1.8548506 0.8413144 0.22031583 0.17107275 1.0457654 2.5644991 -1.6136912 1.0444522 -2.7504208 -0.69158185 0.4632378 -1.1867322 0.6538141 1.2932036 0.9929832 2.9986897 2.4256938 1.1928103 -3.1397574 -0.28163382 0.23332793 -3.3955045 2.5541966 3.1053782 0.0064696213 1.7078472 3.6088114 -1.6403767 -1.107991 1.7666271 2.5247903 -0.4697867 0.6484938 1.0648643 5.97214 0.62699884 -1.7256347 0.33965796 0.47249323 2.5133827 3.813648 -5.0796375 -2.9820452 4.388213 -3.6686554 1.1981871 1.7194571 0.075255975 -2.312024 0.8858166 -1.6544428 1.6855564 4.039726 3.4268882 4.7732935 -0.5767651 -4.163285 0.3810221 -2.2557147 -2.3310442 1.6833 -1.1678761 3.712161 2.6488698 -1.5685984 1.7170001 1.2354485 1.881377 0.82546103 -0.08081326 -0.32640815 -0.7018538 5.026329 2.1783307 -4.130523 -4.123928 1.3526642 -0.73548144 -2.205599 0.06714412 3.5720608 2.1378305 -0.9144305 -0.21703693 1.4083241 2.55958 3.1415086 3.702703 -0.32908636 -0.83791935 -1.5351713 1.1230578 0.73128015 2.7504096 1.8503585 -0.45018318 -3.231004 -0.9028044 1.3995088 2.1038191 -0.07068388 -2.0352821 0.40470484 0.69114345 0.35378516 0.766042 -0.7598322 0.782735 1.0989575 -2.8768954 1.5826168 -0.42561045 -3.033181 -1.6699821 2.4983654 -0.59468263 -0.8051733 1.8953785 -1.9186982 2.7419498 -5.6244526 -0.18390939 -1.9032075 1.1218218 -2.3020463 1.6996161 -0.18597224 0.74983954 -2.7459981 -1.1077826 0.005470371 1.4310544 3.8933578 0.32134646 -1.1177069 0.14787637 -0.29922166 -0.307746 0.27728143 0.6586869 1.4934046 -1.0188935 0.93945676 -0.45057783 -1.2954669 1.3753 3.0995095 -0.27030432 -1.3717624 0.872518 0.1844385 -0.9301423 2.5233493 -3.4815216 -1.3924705 -1.6207876 0.88332707 -2.7686586 -0.22247653 -1.0202914 1.6388625 -0.19326302 1.5371976 -1.7457824 2.2444022 -1.3336437 -2.3445385 0.5688391 2.1270044 1.1546129 1.0747963 3.0129492 -1.5998678 -1.8100508 0.12481469 -0.90457207 -1.9380915 -1.0423152 0.27729392 -1.7006184 2.9449346 -0.70912975 0.621339 0.3000574 2.141171 0.66349334 3.9333436 -0.5640654 2.5613785 -0.44776025 0.5961295 -3.4158006 1.4818168 -0.039395116 2.0211303 2.4883018	6-aminohexanoic acid is an epsilon-amino acid comprising hexanoic acid carrying an amino substituent at position C-6. Used to control postoperative bleeding, and to treat overdose effects of the thrombolytic agents streptokinase and tissue plasminogen activator. It has a role as an antifibrinolytic drug, a hematologic agent and a metabolite. It is an epsilon-amino acid and an omega-amino fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-aminohexanoate. It is a tautomer of a 6-aminohexanoic acid zwitterion.
448130	-0.87139034 4.045496 -0.094406694 -8.024434 -2.409517 -9.614818 1.3506675 3.6795588 -3.948022 0.38674876 3.871113 -8.634663 0.72410023 -3.4318132 -2.6426992 -4.2161407 -1.3725853 -0.66626036 -8.126739 5.434857 -9.012732 -6.831654 -3.7349908 -8.214377 -4.0955925 3.3374639 4.228659 3.2916138 -3.7963061 -7.040048 0.33272177 -4.085603 1.2207205 8.081522 4.563258 5.4486837 -2.0207026 5.7035336 -0.26178315 10.260545 -2.4073467 -1.1635572 -2.9266624 -1.1798645 -9.602408 0.28323713 -0.3860879 3.6615965 -3.721255 6.579731 5.902966 3.420703 -0.20911515 4.919898 5.919427 0.04139991 3.7705634 2.2041712 0.27150765 -2.9395459 -0.6896571 -5.64924 7.638562 7.0366116 -6.204815 4.79548 5.3652015 3.7841907 0.7304947 0.66402245 0.75305355 6.87557 -8.762939 -1.0554347 -4.257694 -1.2919194 -5.2286353 -0.23248185 0.2146185 7.0345497 -7.7118406 -3.9201381 -3.315545 7.0342627 5.256051 -4.653869 -0.4766693 5.5524435 6.0365014 0.7268014 -1.1563053 0.90294325 -1.5967523 5.9118075 -1.4909182 3.0709717 1.2748848 -0.6159489 -4.332082 2.5990913 3.7398837 2.7466986 -3.7643116 -3.768296 -1.3970686 -3.850787 -3.7148588 1.0752864 -1.5822986 5.9986687 -4.012828 -4.4999833 -7.162266 1.5754216 0.22980943 -2.5575457 2.8783174 5.8347244 2.7810354 6.6622066 3.0210412 0.00064019114 -5.3627214 -0.79491717 3.1090248 -6.750012 10.628739 10.089713 -0.77967286 1.5876284 10.251142 0.6223391 -6.7017236 6.1046553 6.760923 -2.1949906 -2.827106 -0.18476817 14.370484 -1.2638385 -3.0569932 -1.6410034 2.1950214 6.5055337 9.815775 -11.6907625 -3.5223904 5.3926606 -5.728004 0.66873294 0.98959094 -1.2951325 -6.546809 3.7306716 -0.21327557 -0.10278167 7.505134 4.4102955 7.633009 -2.9591804 -8.247453 0.13745758 -3.2982185 -6.492989 1.319927 -6.6733675 10.4783125 4.609635 -4.359072 0.6480103 -1.9730458 5.82277 1.8842076 1.3965595 -2.054977 -3.7093751 13.454455 9.659884 -10.593276 -12.839824 6.447174 -2.988371 -5.0512085 4.5915484 7.399827 4.283765 -3.2171543 1.3498181 4.2788115 6.059272 8.279284 7.9192147 2.5375123 -6.222778 -2.2695227 0.43687117 3.751631 4.3818345 2.591132 -2.0460515 -6.1225667 -1.5340563 3.3298545 5.30735 -1.8836823 -3.2506304 5.394541 2.9429686 4.0422735 3.9823096 2.2682397 -0.30601883 0.12104405 -0.5906775 4.03694 3.8689976 -7.995191 -0.65122944 5.7862477 0.47890133 -0.75010026 4.276478 -5.4969883 3.6119506 -11.764109 0.5573563 -4.935108 3.9837952 -7.3789062 6.1705055 0.3096195 3.7164702 -8.958882 -4.1691327 3.7878218 2.1670802 4.8863974 0.0022313334 -2.375478 0.3642046 2.719193 1.0464811 -0.023097483 -1.2551796 2.0075538 -3.9015028 -1.9002975 -2.3442917 -5.557091 2.2228231 7.975964 3.4916372 -1.0522717 4.651695 -3.578953 0.3526865 7.074077 -4.461703 2.110544 0.57932794 -0.085482776 -6.6429257 -1.19245 0.19180742 2.4051907 1.4118661 5.2134304 2.8978946 6.7777615 -5.404798 -3.04531 -0.19690153 3.719292 4.292454 6.9025636 -0.5871854 -1.7327212 0.014698401 -3.0986466 -2.3480659 -5.995439 1.1703253 -0.5886319 2.1266372 7.924602 -1.0530447 0.42353815 1.4914888 4.496072 -1.5402973 12.209615 -3.4824479 6.0150347 -5.2107606 -3.9285793 -8.633313 -0.44617474 -0.0058947764 6.1615286 3.4063532	N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine is a tripeptoid arising from cleavage of both rings of a penicillin derivative. It is a conjugate acid of a N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate.
53359707	-5.739876 3.1464453 -1.0990964 -0.68783855 -0.2404506 -9.52253 -5.6820946 -2.8890743 0.5963486 2.954525 8.651439 -8.404162 -0.6450294 15.458309 8.895734 2.5812314 6.031143 -1.2213237 -15.946933 8.371042 -3.2571433 -6.942288 0.5907693 -5.671866 -2.2018137 1.7255042 -1.8794755 11.928727 -0.8259388 -2.1628118 4.3371334 -2.4551492 4.64841 6.3183107 3.6837218 2.506497 -0.26160416 3.8352938 -1.2871449 -3.7899983 -2.876575 5.931391 -1.8497512 -8.722972 4.466285 -10.142132 7.268006 -6.7395306 3.9201243 9.362619 7.021124 -4.244854 6.1679125 1.923082 3.5560422 3.256772 -7.7885056 -1.0148313 -5.0020857 -2.1723356 -4.2238455 -2.3635192 -4.21802 7.1704965 0.78694916 -5.4203644 3.1822367 2.8783336 1.4856737 1.4024488 1.1983248 0.601281 -2.7981935 2.7486277 -1.0916774 -4.450629 -11.541653 12.555251 8.347358 7.7460165 -1.8123138 -4.427497 -0.7821128 -0.8477985 2.365288 -3.0235145 -2.458185 -6.352809 13.5497675 -3.7685368 -3.635949 -5.3944764 1.2250367 0.5724116 1.7207996 3.5381954 3.370269 2.1609085 -0.63134223 -2.2238457 2.6202986 -10.246719 -8.63838 -2.0707357 6.8768644 4.7096133 -1.0459595 -9.931151 3.386587 1.3206111 -5.7067275 -1.1888646 -4.3836656 -1.707784 10.859811 -5.333074 1.8500433 -0.45060965 3.1083465 4.1046624 5.846097 1.7379932 -4.2152834 -1.0370724 10.348657 -13.786161 9.987559 5.443779 -8.182877 4.6452627 1.7198431 1.9567068 -11.092068 3.7866888 12.891891 6.8780456 -0.6139721 -2.1686132 5.8570046 10.148224 -5.191297 -2.005776 -3.1600063 3.4601254 10.4544935 -9.043404 -2.4960701 2.2574823 -9.088196 2.8053176 7.4087925 -1.7569069 -16.195057 4.463208 -2.914451 4.7045736 9.1609 0.48710805 3.5103116 -10.0401125 -8.0180435 1.0624315 -2.0851738 -2.6234815 10.065393 -3.072301 12.941154 8.771121 -6.224343 -4.850201 2.629254 4.816209 6.0983033 -1.0980037 2.13184 -2.9284782 4.117752 5.4885154 -5.3741126 2.0906937 1.3739127 -0.18166 -10.149198 -5.317297 4.940667 -5.0297737 -6.0172105 1.3483342 0.8532052 2.1101024 2.5421789 -2.1098497 2.782043 0.6214503 -3.7943287 -0.44476593 3.7279088 -4.588125 0.4290421 -0.21699795 5.1732397 -5.0139265 4.47074 6.7924304 2.4767618 -0.50307614 -3.4448988 -0.81797796 4.574754 4.134189 -2.652606 2.978449 -1.1632396 -4.6603103 2.0992422 2.8087175 0.8878928 6.1286163 0.29129276 -4.1329994 5.315824 -9.951901 -4.9586825 0.6267211 -7.0230045 -5.257068 4.28494 -1.4500153 0.40906778 -3.6745555 5.616072 10.52261 1.2908407 -2.5608823 -3.5403588 0.95159554 -2.961621 1.0623182 -3.2555945 -4.194068 -0.46660444 -4.6615973 -3.805703 -0.3685528 2.7762637 -0.59783185 2.5305274 -1.5044804 -1.5509799 -1.0991458 0.58730537 6.5883417 4.359563 2.9158666 -2.6817603 0.57749486 1.3279637 -8.665762 -0.39729965 -2.0242143 -4.7901106 -4.8156576 -5.5046144 3.2646704 -7.34018 0.55548406 -2.4096718 1.5698028 0.86113715 5.2625747 2.641111 -6.431095 1.4497231 7.291361 10.875521 -2.768702 5.104592 5.0037465 4.3280587 1.2567743 -12.114085 -6.7608147 -8.216186 8.492747 7.9021244 -7.33847 3.1522129 -2.3564239 8.762023 0.35168135 -0.76582295 -0.5616765 11.131005 -3.6138272 2.521402 -7.481805 -0.56251705 -4.8665767 1.3630561 6.9889774	Rel-(-)-(7S,7'R,8S,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxy-7,7'-epoxylignan is a lignan that is 3,4-dimethyloxolane substituted by a 2-methoxyphenol group at position 5 and a 2,6-dimethoxyphenol group at 2. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a member of phenols and a member of oxolanes.
91857240	-2.06359 9.764977 5.7807636 0.36359096 1.2713976 -25.142185 2.3400419 -0.97888196 15.641001 4.5448327 -1.8791751 -7.1039715 -12.080434 10.155642 6.147769 -2.7250433 6.449723 -9.716505 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.2050831 6.6143055 2.3704214 -6.76058 2.215778 -1.1922061 4.412543 10.648258 21.612856 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676755 -14.919444 3.769613 -2.4118617 1.9644978 -3.5888467 1.0260633 -0.81063986 7.9482026 -1.18456 25.397507 8.108898 -3.349309 11.587837 0.17547323 18.08666 0.9401362 -4.9625025 10.897422 -4.13095 -2.1105661 4.8483095 -9.430394 0.4831769 6.7329593 -6.5756145 -1.121744 4.051073 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708821 6.0016317 1.5792539 -7.4808197 -18.778946 14.542602 -2.480696 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109304 12.039173 3.2024045 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096908 2.4569402 -0.78678215 -6.3797154 10.57263 4.461856 -0.024191007 -4.386026 10.69521 -0.5142591 -16.574554 -0.29122794 12.221344 5.652648 0.42368233 3.583502 2.7334886 3.9864655 -8.208828 7.665515 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117586 3.396108 -15.278109 -4.696921 5.992447 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.7951472 4.718785 -12.701147 17.519432 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.96265185 5.6210523 4.1253657 26.930302 -7.1906304 -10.440323 18.550915 -15.252852 3.3031316 12.598665 4.5629306 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.481809 22.842836 -5.5613875 -20.946596 2.0220387 -9.382184 -0.96448976 7.034372 -2.9003055 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.4606557 14.348917 13.402825 -2.9803586 -0.24613522 -13.616086 2.661696 -12.485177 -0.47631443 1.7753136 -5.0790567 5.563492 -11.128672 3.0854442 -2.3031795 8.16476 6.598734 2.4498444 8.263756 0.97093815 10.112075 1.5765295 1.5789735 2.1994355 2.138904 1.7463208 -1.2668688 6.7114873 15.190017 6.9104986 -1.4055619 -4.0766892 0.34784514 -0.34836125 10.170877 3.3217762 -2.3562279 -10.271431 -4.705947 -6.9560122 9.837888 -2.529979 1.1038871 6.3642783 -9.171962 -3.1189175 -3.2493124 0.24292322 11.618442 -4.1640487 -12.765195 -11.9555435 2.1107733 6.83987 3.8187387 1.3634396 2.7606924 4.4620786 3.4438949 -3.9811432 0.82010084 14.689736 -0.3664475 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091952 -1.1593832 11.165529 3.4968185 1.2921618 -8.900146 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835399 -7.0151844 3.6926045 -0.102335155 2.2739282 -5.360998 9.611773 4.8704286 10.340719 -1.1075387 0.85023534 1.7847214 0.47953257 0.2612836 18.720427 18.864527 -0.71344286 -8.496693 8.579224 7.490247 2.326954 -4.950394 1.5994399 -0.8483986 11.908119 -10.640167 -7.5221286 -6.2121944 14.596338 5.00286 3.7617486 -6.518439 21.487717 -1.0365297 5.612374 -16.556736 -2.1216745 -4.942772 9.6094475 4.876828	Alpha-D-Galp-(1->3)-[alpha-D-Galp-(1->6)]-beta-D-Galp is a galactotriose that is beta-D-galatopyranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by alpha-D-galactopyranosyl residues.
1493	1.5465232 6.301662 0.45150587 -2.6491013 1.2662634 -7.4274178 -4.72764 3.280439 -0.37927777 2.485173 7.7811995 -5.250429 1.0352621 2.7869132 2.2220218 -0.50168824 -1.5602121 0.25100714 -5.0266943 3.3459592 -5.0291467 -5.204656 -0.2943352 -4.131907 -2.6409576 -0.6291026 -0.56569296 3.367783 -2.0164282 -2.3543317 -2.8662689 -2.376722 1.9278377 1.3322674 -0.01298634 4.2828846 -0.15328169 4.0087748 0.7975297 2.0337722 -2.6436143 -2.0566902 -0.009857103 -0.67186975 0.31739378 1.5911791 5.9634786 -2.8318784 -2.876669 0.67535985 6.070451 -1.107706 2.0568404 3.637082 0.5623406 -1.3396201 -0.35395846 -1.4932792 -4.787276 0.79514843 1.0904559 -0.051334694 -0.080408856 -1.4677931 1.162266 2.0084152 3.0565605 2.6520534 -0.47723857 1.2130268 1.5817555 -3.2215376 1.5204066 2.0145605 -2.0997777 -4.6941905 -1.5373205 3.4266014 7.9615464 0.13450548 0.120969586 -6.175582 -2.1020372 -0.7059328 1.806135 -3.7564409 -1.2179543 0.8858685 3.2204914 1.806302 -0.32906732 -1.7717043 -0.47524306 1.2447912 -1.1828293 1.7180538 3.6208675 -3.059466 -3.1854367 0.5121937 -1.1682785 0.034068435 -2.762642 -1.4063907 -1.8722006 -0.62080294 0.10790877 -4.450258 4.417859 -0.7827441 -6.5941133 -1.4424992 -0.662485 0.65862364 2.083516 -2.0274243 -3.9204364 -1.5188868 0.91832787 3.881683 3.9559057 -0.55572075 -4.840672 -6.771314 5.759449 -2.183745 3.42491 4.197379 -1.8059242 0.6444893 -1.960373 -4.175782 -4.316162 1.3101784 0.93581367 3.65532 1.2062958 -7.1057415 4.1988425 1.7588412 2.511118 -0.8623823 -1.0785649 3.6221175 7.3236933 -2.1914508 0.15506986 6.087388 -1.5150629 -0.014001146 4.167556 -2.5065663 -4.929963 -2.4881601 0.7595626 1.6651636 3.4664943 0.65365046 -1.3850167 -0.18718515 -2.7739768 0.5662852 -3.7448463 0.027128667 2.7659817 -2.4453478 5.971016 3.754187 -5.203176 -5.354882 2.7431998 1.8590308 4.2796993 -4.557922 4.6624694 -1.1126838 7.8853707 2.5445647 -3.2438755 2.479634 2.160228 -0.5524988 -5.5871577 -2.3159044 0.09641369 1.4253561 -4.9869328 2.9339345 -0.039536297 -0.14117815 4.219475 2.8570886 -1.1908867 -2.0200796 -8.668555 -0.47443444 2.5622277 -1.397431 -1.9381932 -1.2491051 -3.6405704 -5.6568227 3.5144076 2.7878437 0.11459703 -1.014116 1.360391 -1.6325407 3.4863727 4.4205513 -2.975166 4.500584 -1.0225424 2.9109697 1.6818571 -2.5263014 -0.7458387 0.23438877 -1.2678179 -1.6293521 1.5332488 -3.299725 -3.584464 -2.5634856 -1.627223 -1.9363099 9.783183 -4.9507914 1.919093 -5.188496 0.8041354 6.732046 2.1438463 0.3471675 0.4496314 0.66845393 -4.3547125 2.29359 2.3825855 0.46377575 2.601667 -4.4229703 -3.4050298 1.0831763 1.978473 -1.3239512 4.92195 0.659352 -3.6957428 3.3691823 -0.47604272 6.3468814 5.4549084 -2.467025 -5.824026 -3.2937183 3.3796127 -5.1465974 1.0864851 -6.041959 2.348909 -2.8178275 -0.09437592 2.5978234 -3.7956133 -1.4050138 -0.46388596 2.444924 2.7726278 3.6080368 2.5955637 1.0499899 4.3412895 7.216615 8.15138 -2.8091748 6.1038904 1.2416327 2.8547552 -0.63811773 -6.0855155 -3.8461277 -3.778129 2.426588 4.296045 -2.5093412 1.7916336 -0.8158771 1.8083026 0.0062206313 5.5230675 2.770268 2.6829412 -3.3798206 5.4768243 -0.14559983 0.23656037 -1.3791425 2.7596967 1.6485118	2,4-dinitrophenol is a dinitrophenol having the nitro groups at the 2- and 4-positions. It has a role as an oxidative phosphorylation inhibitor, a bacterial xenobiotic metabolite, an antiseptic drug and an allergen. It is a conjugate acid of a 2,4-dinitrophenol(1-).
11744055	-0.7255393 7.6690884 -1.0472138 -1.7475616 -5.6531086 -10.853356 -3.4413729 -1.6652191 8.622817 6.0987387 4.0527554 -6.906574 -4.452268 12.974274 3.6076894 -0.2430589 12.07133 -4.099169 -20.400854 6.6551995 -1.7139672 -17.744942 -9.542778 0.21935557 -8.927583 2.6573277 0.23842677 10.376441 2.0145216 -7.875707 2.677014 -3.4386451 2.0469792 8.974463 13.34242 0.8857685 -2.495032 7.334855 -2.913499 -1.1596874 -8.170548 3.8317206 7.4096 -4.730637 -2.7249353 -4.1783247 -0.39392093 2.2726765 -2.2067475 10.306268 8.041298 -5.62402 6.873398 0.31842992 6.7216525 7.3703566 -5.4964232 7.0895977 -1.5786619 -0.95121837 7.3869977 -7.375 -3.6147027 12.387278 -4.5818186 -2.9084547 5.656058 9.483264 -0.17997444 -6.336707 -4.1418986 1.7285618 -9.30936 1.3011749 4.285642 -2.9781113 -7.2377877 14.506653 3.0182798 6.9295063 -3.0418355 -4.006549 1.2143947 7.227945 0.5340513 -4.7213 7.470814 -3.035413 11.358241 -4.9878373 1.8149341 -0.3587212 -2.1597328 0.006737992 -4.44063 2.8745315 5.9204865 6.358919 -3.9339578 -4.0303206 4.0715337 -7.024894 -12.269855 0.2602019 12.701245 4.6413045 0.78622663 -4.346504 -1.9323077 5.303093 -7.587515 4.8314514 3.4748805 -4.4233885 14.210642 -6.7432055 -2.1199865 -0.19698207 7.97779 8.122137 4.3628874 1.811199 -9.848998 -3.4771905 7.3736815 -15.214841 11.228073 5.128108 -7.122909 9.345118 0.5992046 4.023455 -10.03396 6.173778 19.498545 5.77194 6.1742907 -0.34472266 12.696386 12.284017 -3.5186548 0.31984282 -0.47837943 1.4130886 9.917577 -6.036035 -8.914173 7.0833135 -8.575996 -2.9232557 3.2750065 0.57599086 -13.274087 4.456884 1.4758322 1.5629938 13.1020155 4.7713795 9.377171 -7.6731634 -8.482847 2.9030838 -4.914518 -2.936124 -2.250236 -0.5103286 21.106525 5.858808 -11.730646 -5.0425797 4.1804366 9.439195 5.5271235 -0.8103595 -4.426699 -2.6889384 4.6284637 7.578879 -1.8686316 4.436068 -8.926372 1.0797467 -12.983017 -1.6209583 1.7310016 -2.2735786 -3.5432181 1.8933809 3.5733948 -0.9426758 7.137969 4.403687 1.7034123 0.42523962 4.321972 2.662687 8.485168 -0.50810736 2.129367 3.2278283 0.88890713 -1.8145635 2.9467986 11.882666 3.7884438 1.573417 4.7849526 -2.2535477 4.9891334 6.591799 3.5126595 1.1749349 -3.5328796 -8.397514 -0.4013992 3.4929175 -1.239881 3.0170367 2.5330296 -0.85853255 1.3863006 -10.034886 -2.699446 5.483173 -3.0741262 -10.64875 -3.2231154 1.0901506 4.2677755 0.61610305 3.5098524 3.044371 4.1953 0.76188564 -2.292944 0.19054732 4.797293 0.34874612 -7.075176 -8.034481 -5.895847 -2.699015 -9.581141 2.6219568 1.5244412 -3.7756479 -1.0306475 -0.4034276 -4.4158025 -7.544962 4.8133883 1.8045329 -6.8308454 6.4439363 3.303143 7.796246 2.65711 -6.4233694 -1.8749671 3.4567618 -8.877598 -3.2944214 -1.5877492 2.5295098 -1.8886158 -3.9747179 5.1465096 -0.24331892 3.5484982 -1.4362534 2.072024 -2.1344442 -2.9278061 6.8564634 9.798115 5.5386887 0.46326068 3.5038729 1.3626914 -0.09165723 -8.843207 -4.95648 -0.98098916 4.690635 5.5134797 -7.719165 -10.236332 -0.836583 10.403673 4.8751116 1.6920333 -5.4550567 18.888107 3.0361536 -2.8669999 -15.507012 5.3571963 -4.927256 4.6930714 8.413798	Yadanziolide B is a quassinoid that is 13,20-epoxypicras-3-ene substituted by hydroxy groups at positions 1, 6, 11, 12, 14, 15 and 21 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a quassinoid, a delta-lactone, an enone, an organic heteropentacyclic compound, a heptol and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane.
442027	3.349696 2.7753787 -2.2904527 -3.0541637 -4.053736 -2.3946683 -4.336773 -0.5825272 -0.82224447 3.2475445 8.54188 -8.280706 -0.2246905 10.953508 4.150668 0.98623216 7.896595 -0.8941164 -6.5855274 3.55303 -4.165895 -6.052948 -3.383371 -1.5940912 -3.2802253 1.4339588 -1.4295257 11.613055 -1.5021696 -4.397899 2.2778773 0.2156464 -0.5582583 5.11213 6.3004475 1.8802688 -0.42869246 1.7446651 -2.7023742 -0.8440312 -4.049775 1.6305078 7.4905014 -6.167113 0.06570056 -1.880155 4.6915374 -2.5441134 0.047000438 4.495684 4.6633477 -3.4179375 2.1970224 1.5583469 -0.56955993 5.7761006 -1.2587044 3.3498712 -1.4533268 -0.8485617 1.7566512 -4.7089086 -2.1743069 8.183552 -2.1237872 -2.1622133 1.8352187 3.871565 -0.75448346 -1.0492798 -2.1215165 1.7820455 -4.127474 -2.623242 2.0986829 -3.8876007 -1.2375978 8.9691725 6.3781085 6.5406656 -0.42394236 -0.6501124 -1.7489479 5.5395637 2.3988867 -4.2484345 0.5809924 -5.2454243 11.456854 -3.809242 1.3948252 -3.8519692 -4.1434755 1.1094557 1.2195717 6.7961693 -1.4759874 3.7865832 -5.823388 -0.4835335 0.20275027 -10.338145 -4.7758665 0.878683 3.363523 2.82375 -5.347725 -6.7436814 -2.5702312 4.276215 -5.3023996 0.56660694 0.34948134 -1.1734918 5.9675746 -4.32227 0.8965802 -1.0615609 2.925064 7.6972046 2.1984508 2.5302396 -2.7365165 -0.35384005 7.7841926 -8.437641 7.327183 3.4759722 -1.8093795 4.446253 2.5663989 0.6285895 -9.608939 -0.268693 6.7627354 4.4693556 0.26312348 1.7760835 6.2418075 6.2911563 -6.1250443 -0.7996277 -0.8172958 2.9984932 1.2277732 -6.7686005 -5.982387 2.1775758 -3.1776342 0.8545309 -2.2486198 -3.0588999 -9.360359 2.8543766 2.1674075 -2.2565916 2.6124964 2.1159203 2.139484 -5.1073546 -0.644953 1.1988158 -4.385587 -4.033931 -4.8691063 -0.66554385 6.1532006 2.5057912 -2.1135998 -3.9583964 -1.287993 3.8547072 0.99602926 0.22906962 -2.16364 -2.6721587 -2.2939363 4.2815976 -4.1220407 1.3812178 0.35837415 1.8279364 -6.179367 -0.6925837 4.7374983 -0.8679521 -4.984415 3.691675 -1.1494004 3.216074 5.905554 2.766876 2.8947883 -4.8263097 0.014970951 -1.6012104 4.7367563 -2.3617718 0.50837445 0.91294533 5.019783 -0.8004238 4.2666283 4.8827987 0.88303554 3.440131 2.6593647 -1.3691999 2.510694 3.6102986 -0.77828133 1.6140878 -3.4007387 -2.3574867 3.3148298 0.3673769 0.86914897 -0.2398696 -0.29269448 1.5892931 5.426261 -6.455483 -4.673602 -2.4456341 -2.3394594 -4.911681 1.3363167 -0.93203735 0.86933535 1.7131104 1.4433502 4.4396224 3.055189 -3.97051 1.5707809 1.7562816 0.9362766 0.5352814 -0.1349526 -6.2822495 -3.7125123 -2.072934 -4.116234 2.2718527 -4.4702353 -0.8403108 1.1657002 4.446122 -3.2521832 -2.2804265 1.74223 3.7975552 1.7351065 -0.17754278 -1.8577437 3.4883213 3.4419208 -2.8124886 2.697913 -2.088151 -4.964349 1.0142268 -5.8151965 2.420072 -6.7271013 -1.4364395 1.659395 -0.7133448 4.1819067 1.0188513 2.370261 -3.7299612 -2.5127912 10.234709 7.1625915 -3.6950746 1.1722881 3.8900836 -2.125669 -5.1434174 -10.028139 -4.5971584 -3.070048 3.4140377 2.6571736 -4.4856114 -5.395625 0.07102082 7.325319 2.4349012 2.936288 0.7818916 8.889978 -0.16524906 -2.8481488 -9.058996 0.25776076 -2.4366791 0.27874276 4.6852493	Ferruginol is an abietane diterpenoid that is abieta-8,11,13-triene substituted by a hydroxy group at positions 12. It has a role as an antineoplastic agent, an antibacterial agent, a protective agent and a plant metabolite. It is an abietane diterpenoid, a member of phenols, a carbotricyclic compound and a meroterpenoid.
92313	3.9686332 4.7189493 -3.3800356 -1.0654045 -2.806873 -1.1151907 -5.203639 -1.2622483 -1.351829 4.4792104 1.6443434 -3.547512 0.44338268 10.373442 0.38806602 0.69767 5.316933 -2.3337753 -4.1122484 4.9956822 -5.1699038 -3.292718 -5.7555 -1.6501677 -4.310396 1.2969624 -0.11038983 9.237232 0.67967975 -1.5949036 1.7356489 -0.4013042 -2.0831132 3.3493702 7.116686 -1.0893506 0.014018372 1.7377526 -3.6507244 0.12723385 -2.6425376 0.31523824 6.0325813 -1.0505593 -0.31022426 -5.457093 2.489082 -2.498543 -0.3838141 3.6349308 4.7769046 -2.0230403 2.0821202 0.5371444 1.629132 3.0916266 0.6264613 2.4526198 -0.8208791 0.7120582 1.1189911 -4.076747 -2.0037913 5.990668 -0.15832739 0.37577018 1.4196545 3.8108377 1.2155287 -2.320859 -0.86308706 3.6956928 -2.4560223 -3.8653393 2.2326207 -3.3048491 -2.5452847 6.7557306 4.7432356 4.579679 -2.0470135 0.2678173 0.849422 5.252697 2.0520556 -4.4571967 2.9702342 -3.7183948 10.024802 -4.3014927 0.19399342 -0.36492503 -2.0928047 1.3236825 -3.106925 3.6633263 -1.4689314 1.9607178 -2.6709156 -0.116907805 2.1707468 -7.01196 -5.057391 0.6453889 3.8554194 0.7551943 -3.2993853 -3.354147 -2.6439378 2.595093 -2.1646743 -1.0246544 0.1330336 0.043010533 3.3119662 -3.862343 0.4402918 -0.4930938 4.3577623 3.294909 0.5611664 1.5286536 -1.8378582 -1.2445049 4.0062594 -6.1754365 5.672477 1.6899354 -1.3707303 3.6880884 4.4944615 0.62241733 -7.8004065 1.0008343 5.2290072 1.4872587 2.7408276 3.4738173 4.8432717 4.0716023 -3.3933344 -0.9279883 -1.7624512 2.6295154 0.5976311 -2.6492813 -1.9423764 2.6005561 -4.0825233 0.33296183 -3.58802 -2.1954195 -6.353904 3.2819586 3.048948 -3.7255504 2.4514408 3.05446 1.4308879 -2.9886253 -2.5195754 1.401392 -3.5033607 -3.2247994 -4.8165374 -0.8816943 2.674077 1.1719168 -0.35778457 -1.6751785 -3.0431504 2.0576103 0.8874342 0.94832635 -1.8311135 -3.451893 -0.6001761 4.846427 -0.7835667 1.5364279 1.9766008 4.161327 -1.3597287 -0.9805125 3.5419776 -2.6958554 -3.23448 1.2305727 1.5480005 3.2900229 4.1293006 3.0253053 1.7124133 -3.3375504 -0.682934 -0.16287187 2.5165281 0.036281407 2.361669 3.0825074 2.600111 -1.6046017 2.982036 3.2266805 1.0208236 1.0139273 1.8005551 -2.2280393 0.82857794 2.950495 1.6316891 -0.23158363 -1.6504683 -1.4712005 0.29870698 2.2598538 0.28688174 -2.356282 -0.2551238 -1.0138729 2.0412407 -3.5091383 -1.722968 0.8090768 -2.786498 -3.1301644 -1.5684044 -0.969065 -2.341415 1.7352359 1.4457488 -0.10896051 4.4616942 -2.3891244 3.2331543 1.1408188 1.7893769 0.6842752 1.074876 -3.8524723 -4.1496263 -1.7761645 -0.9869739 0.8235653 -2.4008305 -1.1411884 0.040696427 1.4815633 -1.2058111 -3.6947515 0.76693577 2.9081497 -0.2286957 2.2969408 0.80064905 2.8766396 3.7103393 -2.5526521 0.393998 1.1899296 -4.020545 2.707922 -4.1101775 -1.9952672 -6.3578 -1.4537903 0.89964736 -1.6771897 1.4204481 2.0421836 -2.2562296 -1.6021671 -3.2462375 2.9345667 2.291064 -4.715667 1.6715459 1.4486089 -0.5096444 -4.5915275 -7.642565 -2.2374094 -1.6792649 2.6167839 0.8690493 -5.386504 -6.3498993 -0.9651942 3.3224583 1.9433633 -1.3323944 -1.0217767 7.0385838 -0.9442153 -2.6063116 -7.4104686 1.2609401 -2.7818255 -2.8687027 4.5775247	(-)-gamma-cadinene is a member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1R,4aS,8aS enantiomer). It has a role as a metabolite. It is a cadinene and a member of octahydronaphthalenes. It is an enantiomer of a (+)-gamma-cadinene.
11451146	2.679537 6.4297433 2.7221053 -7.479356 0.16676557 -5.4955287 -3.8481352 5.0380664 -5.0809164 4.578328 6.6605406 -6.9702535 1.3257402 -2.7165732 -1.3892553 -3.6040716 0.642093 5.591332 -10.623384 0.254415 -4.4929085 -3.3058193 0.19083656 -11.835163 -3.284875 5.853491 1.120457 8.901381 -5.635501 -5.9873238 1.3234283 -5.6452475 -2.618851 5.614909 8.58851 6.200647 -4.055321 12.951715 -2.061342 6.115605 -1.7273839 -7.5920506 -1.329332 -3.1531553 -9.170375 0.856432 -2.26855 4.511725 -1.4231286 7.4489207 7.241422 4.3104076 6.332985 5.092941 4.186506 -6.6836243 1.6207592 -0.004857868 0.076092854 -3.923896 -1.1893053 -10.81204 1.6031481 12.612632 4.9573135 0.61861026 1.1496602 -1.9268892 4.346928 -2.2551007 0.44864842 -0.60521543 -5.028647 5.0537763 -2.7749474 0.9970713 -2.5260532 7.287147 2.6156464 2.2348318 -6.837728 -1.1831635 1.0900109 7.2812047 2.5171123 -0.7996406 3.652427 4.0424485 13.296159 -6.5828295 2.4233575 4.8641715 5.6356664 -1.3453456 0.5543219 -0.46271145 1.5438449 0.20878166 4.8925734 5.8946705 5.449693 3.4216626 -5.67221 -1.84548 -8.131188 4.4261274 0.35808203 1.9144169 3.4520278 8.032109 -4.40968 3.4336958 -9.098114 -2.5962858 1.2308252 -0.2435378 -4.00404 5.0220556 6.074858 8.890173 11.482391 3.2999556 -4.9645386 -0.76349235 4.6396565 -15.145857 7.4749165 11.816081 -0.55388975 7.5790157 10.89222 -6.125614 -4.5025215 4.603084 8.464419 -2.5997446 3.048876 2.87597 14.18145 1.2959765 -7.2828126 0.73290825 0.31294486 4.969055 11.619294 -16.221111 -4.4653907 10.712591 -9.01956 1.5555906 2.4588034 -0.0360149 -8.546241 3.0991125 -4.194941 3.5846188 6.136044 10.867826 15.73567 -2.0040462 -11.490276 2.6248198 -4.947139 -7.268097 8.057281 0.80557555 7.1983843 8.745306 -5.4742694 7.9071336 4.5076895 8.959799 -0.6810959 0.95301497 -2.8679655 0.16093159 14.051685 6.0538874 -11.285844 -11.525435 0.6395029 1.1935318 -5.741045 1.7701939 7.1552143 4.145873 -1.7967997 0.9637154 5.144389 8.145534 2.0358593 13.1142235 -2.1409788 -0.41734153 0.5849958 2.0286689 3.120369 6.6446834 4.7432823 2.1412716 -5.3285866 -0.390146 3.579521 3.754378 2.4590962 -6.9895616 0.22334714 -0.59433836 0.67693347 1.2699258 -3.6832159 0.12827267 5.086772 -9.151946 0.25444692 -1.223066 -5.4056983 -2.9434965 9.630673 -4.2066 -3.2741086 7.258285 -5.0059204 6.21338 -18.352755 2.3871002 -5.6098466 1.7069503 -5.923236 6.475115 2.0668929 2.4898965 -4.077903 -5.5932064 1.7530992 0.21265766 11.645996 -0.42227876 -6.330359 -1.752162 -1.233995 -2.4910653 3.5697863 -3.0174208 4.389742 3.834593 0.62386173 -1.7520865 -3.7873366 9.071236 7.003982 -0.12317243 -1.2645128 1.5831149 2.297524 -4.5956817 7.328539 -7.639209 -6.5795865 -3.40281 2.2328296 -6.335295 -0.66347164 -4.34924 5.3560963 0.25988665 1.6626171 -5.5185757 7.9555035 -4.061367 -4.25644 -3.2167137 0.24123102 2.1488886 2.3641934 13.041293 -3.8130655 -4.4442964 7.425942 -3.6459594 -5.7564263 0.85371 -3.0136967 -1.6927167 9.599003 4.112103 1.5037702 -2.2788126 7.433958 6.2682967 7.849982 1.9535261 7.726934 -1.4752834 4.1430864 -7.27553 4.303274 -0.26952976 3.9259787 5.185976	3-oleoyl-sn-glycerol is a 3-acyl-sn-glycerol in which the acyl group is (9Z)-octadec-9-enoyl. It is a 3-acyl-sn-glycerol and a 1-oleoylglycerol. It derives from an oleic acid.
537793	0.33773333 1.0740395 0.13660456 -2.1250572 -0.08946438 0.18825546 -0.87202436 1.0485466 -1.5728942 1.6218445 2.006885 -1.9601512 0.09535135 -0.46508285 -0.4779429 -2.1195433 0.72152996 0.07322678 -3.3349884 -0.23279089 -1.4525073 -2.0221186 -0.40908664 -3.3851163 -1.0723178 0.56153035 0.5284395 3.9766269 -2.0306766 -2.4083939 -0.2768384 -1.3604493 -0.4098157 2.2030015 1.8153253 1.4625568 -0.49017277 4.3842025 -0.5237823 1.4390204 -0.6559216 -0.8476472 0.06525319 -1.7337849 -3.0254383 0.13390718 0.43289828 0.26058057 0.40422693 2.6789865 2.3006024 -0.2908659 1.482197 1.426898 1.0269152 -0.90007657 0.57719135 -1.4263043 -0.16963434 -1.5101366 -0.45448443 -2.5177004 1.2812169 3.4262977 0.20896837 0.8188865 1.0759313 -2.1509051 1.5673797 1.1029986 0.82580245 0.9839022 -2.4586117 1.0603893 -1.2356522 0.46854153 -1.6273103 2.0787888 0.6056342 0.26857722 -2.297581 -0.8240016 -0.31316465 0.96229863 0.84387755 -0.8836489 0.39146033 1.1350623 4.800041 -0.8728401 -0.44432378 1.754798 0.9798591 0.75838405 -0.73019457 0.012244917 1.409564 -0.8920405 1.8041053 0.8734359 1.4415052 0.33266369 -1.3668278 -1.4282658 -2.4725163 1.2485554 0.4860915 -1.2925029 0.18416707 3.842119 -2.455102 0.30427375 -3.9249709 0.1249343 0.46384257 0.06320894 -0.03860821 1.34976 0.6275786 3.088422 2.3379874 0.510154 -1.191709 -0.56189 0.61218214 -5.115087 4.2564464 2.6575723 0.3704545 2.9239035 4.279153 -1.8463027 -3.064081 3.4980383 2.3847654 1.0590215 -0.14017698 1.2601459 5.734569 2.1059816 -2.4035418 0.5124104 -1.3015416 1.748236 3.3681974 -5.6354337 -1.1334928 3.2888603 -2.854897 1.2702984 0.13614821 0.7787109 -2.5137591 0.94081354 -0.96868074 0.6880194 2.3381097 3.4163234 4.6149836 -1.456121 -4.478957 0.028242838 -2.0647645 -2.6227179 2.3662572 -0.9403121 2.0911047 2.7533832 -3.1504009 2.5799649 2.6500983 3.6087313 0.28765386 0.3213308 -1.016089 -1.0541116 4.923558 3.062635 -2.8444986 -3.99045 0.58125687 0.18402848 -2.3327239 0.45794544 1.7604147 1.3912938 -1.5513499 1.5189676 0.36564496 1.4319597 1.0174172 3.9560902 0.20831497 0.032707624 -0.053944424 -0.71961313 0.74059117 1.7618451 0.84209937 1.0882323 -2.7838888 -0.6100874 0.6691025 2.4187353 0.01978926 -0.95121896 -0.23119462 0.31881845 -0.61083794 1.6165314 -1.9462057 -1.2496865 0.7800417 -3.044428 0.64360595 0.74828064 -1.637399 -0.26185352 1.7778409 0.603975 -0.17993394 3.0708308 -2.5069597 1.6687248 -4.99872 0.8525302 -0.7494298 0.8799133 -1.2437283 0.51358235 0.7542772 0.77695596 -1.7969618 -2.5608337 0.66406417 1.2953771 2.9724977 -0.26117906 -1.7612362 -0.35607892 1.4534655 1.3231609 1.1896548 -1.0383227 1.0243242 -0.6403849 1.4626557 -0.028619584 -1.4789423 1.3774513 1.5151894 0.18135753 0.9128974 -0.3046909 -0.19226305 -0.7719884 1.6840982 -1.8987659 -0.73447883 -1.5913764 1.1293726 -2.144452 -0.59668946 -1.7550752 2.9314888 0.91006696 -0.07474363 -0.55019224 1.2643416 -1.4994249 -1.1639661 -1.2559162 2.3357065 1.0650274 1.8131866 2.2576656 -1.3446224 -1.8448542 1.2844936 -0.010062739 -2.3625793 0.2976717 -1.0492581 -1.0546579 2.959836 0.18688679 1.045977 -1.2637641 2.426882 1.2189753 2.310214 1.3209379 2.7036002 -0.8621301 2.1118965 -3.4814332 0.4501813 0.78107345 0.8553627 2.0452409	4-propoxy-2-butanone is a ketone that is 4-hydroxy-2-butanone in which the hydroxy hydrogen has been replaced by a propyl group. It is a ketone and an ether.
42607304	4.737354 10.41687 0.940998 -9.919703 -1.26838 -11.111466 -6.4573226 5.60072 -11.892405 7.59216 12.832411 -11.143881 6.061769 0.35997635 0.755564 -8.3197155 4.048671 4.0878673 -17.8085 6.839393 -6.213345 -7.62708 -3.5577562 -13.799381 -6.3732634 6.926498 7.5912595 12.177901 -7.924152 -11.705155 -1.821728 -5.344207 -2.3570995 10.139755 13.616584 10.737682 -1.3661373 10.45319 1.3002048 9.796383 -1.2249472 -6.8447666 -0.5576796 0.21274588 -12.997965 4.897523 -0.53404474 2.1864963 -5.0952864 4.4978194 10.367265 7.025127 5.0129213 8.651298 2.6675982 -4.728299 1.2930745 1.1587107 1.8539729 -7.4020658 -0.45332795 -11.207385 3.5358067 13.811502 -0.8455838 3.226828 4.412254 0.8760844 3.0511203 -6.6781216 7.835876 2.8060827 -8.91204 1.3442428 -4.4901314 2.0865324 -6.937637 6.1238403 2.6161876 6.650212 -8.4760065 -1.8162003 0.6395971 13.511154 4.0360613 -4.1483183 -3.274966 2.1040542 11.515899 -5.078815 1.9210364 3.6290693 6.6640525 1.9992949 -1.317658 1.8006057 -0.9335225 -1.5923656 -2.2260878 4.2335024 6.7593355 3.1527267 -7.208711 -4.2387257 -6.141711 3.8906286 -3.872098 3.4687889 2.2412183 8.11012 -6.3895035 -2.2289493 -13.944965 -5.417856 -1.553377 -1.0655277 -5.739827 9.389652 6.228555 12.748147 12.260954 0.10664585 -0.3213063 1.0098134 7.8747783 -17.64596 12.892451 14.057893 -4.9359674 7.5363426 13.327869 -3.64272 -6.350333 5.63902 10.81798 -7.3587623 0.0021352917 0.8459905 19.004574 3.4244657 -2.7404368 -0.2096776 5.605332 8.763862 13.735437 -19.18375 -6.255045 11.259272 -9.105225 -0.80361176 0.110296905 -2.5903795 -11.393 5.2030625 0.065747574 -0.8411428 3.0806317 11.687158 15.630732 -3.8790972 -14.800894 7.042029 -1.8593304 -7.96218 9.042684 -3.8509583 10.236056 11.641423 -4.719323 5.207812 -2.8882577 10.864388 0.75083804 2.8625157 -2.934237 2.2546487 19.474548 7.0719385 -10.3712845 -11.238016 5.689161 -0.3915422 -10.205393 1.1658744 9.781609 6.5550075 -7.0890894 -2.5767832 5.410989 8.382248 7.542752 14.046102 2.080194 -6.8258944 1.6236068 6.7929664 8.361436 4.6711593 7.884442 -0.4466217 -2.307583 0.81105167 2.398126 1.856292 1.7284117 -5.7964087 3.1792967 -4.1527615 7.043578 -1.1618642 -0.03899029 4.6421995 7.251558 -7.3672695 6.961524 -1.7215354 -4.460336 -6.062858 8.8491955 -2.9891632 -3.2275126 11.812797 -6.9617786 6.26076 -19.08584 5.1532593 -8.762045 1.2597075 -7.9465837 8.46818 3.3789496 4.6478887 -4.193635 -6.6131835 4.454808 -1.1315501 8.300037 -4.112083 -7.3873367 -8.313206 -1.5106924 -1.801767 1.0020313 -4.6281567 1.7686635 2.8948474 -2.5757551 -2.2509322 -7.767231 9.71111 12.140082 3.5775962 -0.86796993 3.9577563 0.7856161 -5.4097166 13.492464 -4.1375947 -7.7584047 -5.684109 5.7713385 -10.241001 -4.4836555 -4.197775 3.0802383 4.1602526 12.476924 -1.0808463 12.189629 -4.463522 -5.6213613 -2.0212493 3.2092845 4.869055 4.052668 10.387634 -2.2666788 2.3589242 4.3533225 -5.3513107 -10.459929 6.160281 -2.9518082 3.009993 11.16128 5.924596 0.7693817 -0.34460145 10.484795 5.533127 12.989936 1.1822542 6.9436812 -3.3141434 1.0632633 -6.516347 1.8732729 3.5222783 7.03043 4.573877	Eoxin D4 is a leukotriene that is the 14R-(S-cysteinylglycyl),15S-hydroxy derivative of (5Z,8Z,10E,12E)-icosa-7,9,11,14-tetraenoic acid. It has a role as a metabolite. It derives from a (5Z,8Z,10E,12E)-icosatetraenoic acid.
119058151	-1.4805789 6.8629937 -4.8139753 0.06118933 -1.6053903 -7.2005215 -7.330237 1.4626176 -0.4831013 3.378925 0.5822108 -5.2629433 0.8795634 5.5978665 4.1139092 -0.3905394 2.2571156 1.514881 -6.87844 5.214879 -3.6538048 -5.2472367 -1.4389703 -5.5144224 -0.7728953 0.61586875 -1.0042849 3.341048 -1.8641448 -5.5847034 -1.5207764 -2.132755 3.4691315 6.19328 1.6526757 5.632344 0.87597644 2.8869438 -0.19291833 2.2869081 -2.4668226 3.30995 2.6763365 -3.8392823 -1.3980362 -2.0381913 3.4929671 -1.0888263 -3.2357776 3.2743545 6.842634 -2.5917506 3.7538617 3.4625592 1.1745483 -0.48049897 -1.4016517 -3.4829025 -2.49878 -0.3354764 2.214217 -3.1688209 -2.3651967 3.1841896 -3.4921901 0.46199906 0.72489095 6.1100445 -2.3823013 0.4352146 2.0016875 3.6734955 -5.1482735 -2.9440274 -0.7387997 -3.288365 -4.8580704 4.3850436 6.3395405 7.8444633 2.9069834 -4.970654 2.7534237 4.0909557 0.2824071 -2.286615 0.2948426 -0.117413335 4.06804 -2.5402288 -1.472574 -2.2708507 1.5592926 1.7394528 -0.757945 2.8189156 0.7853861 -2.1649437 -6.5606346 -2.320708 -2.017165 -5.0845017 -6.42009 -2.410117 6.597044 -1.4674561 1.1455531 -3.650308 -0.9524207 2.2958162 -0.6077748 -3.2016933 -4.948734 -1.9005425 6.10156 -1.4295032 4.3026824 0.5072567 2.404422 4.7189417 3.3393297 -2.710495 -6.6036596 -2.9686239 6.100517 -4.5829196 7.414905 2.514137 -1.0265299 2.9784243 5.0921955 1.2593678 -6.8032355 1.777226 7.927658 3.88732 0.19854197 -2.7678685 5.0423894 7.0098 -0.7218179 -2.332311 -1.4154778 2.7597334 7.8823457 -4.8918076 -2.647237 2.7262907 -3.813841 2.4227855 5.5963473 -3.8873262 -11.571584 0.32798493 -1.044203 -0.91184396 7.9414315 1.2813563 1.4533113 -5.5256042 -2.0952132 -0.24233702 -4.041329 -0.3588693 4.753515 -4.3788805 8.336067 3.4984639 -5.7561126 -3.3417878 -0.9610227 -1.2742816 6.5891943 -1.5925565 3.9996886 -1.2036276 4.1569877 3.4126825 -0.8412721 3.5103898 4.5287743 -2.3666399 -5.273734 -4.214511 4.1058154 -3.8555372 -8.193609 4.220974 0.8949513 -0.03216178 7.360679 0.42573577 0.19988847 -0.6490756 -5.3668966 -0.2797108 5.155835 -0.77915597 0.32044896 -1.53023 -2.3295238 -7.6547256 0.78465587 5.695782 -0.9611328 1.6320825 4.3226604 -4.7492805 5.574156 4.0166216 0.2872706 8.318379 2.8961382 0.118203335 7.190945 0.11619112 -3.2901864 1.1415349 1.4653094 -4.542052 2.688589 -7.3875327 -5.495158 -0.36966622 -7.9280496 -2.721963 3.6216419 -0.9772959 1.8572345 -4.1733427 2.4802508 9.136105 0.9910607 -4.3720336 0.48318905 0.64205223 1.732318 -0.23002301 0.698122 -1.9541999 0.24026038 -3.4064245 -4.412753 2.3757944 -2.45897 -7.191067 2.8132944 0.9495418 -2.9979563 -1.0875025 6.1101108 4.2591457 -0.090962335 0.67697096 -1.1723206 1.8342612 5.1161523 -4.6506257 1.5566546 -5.1446967 -1.9569517 -4.02684 -6.673716 1.282352 -7.148031 -1.8540885 1.7750218 -0.35205078 0.1883404 2.4038262 1.3834134 2.0164778 1.1453025 7.604048 5.6902027 -4.281168 3.612756 4.0676527 -1.1968546 -2.3378282 -4.764505 -3.7019792 0.05029408 4.760822 4.3666286 -4.72609 0.49472055 1.1652063 2.3539183 -1.9009756 1.3459176 -1.189249 6.4544334 -1.9527996 0.5498611 -4.590119 4.7995257 -1.3864399 1.3742843 5.4950953	(5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid is a member of the class of phenazines that is (5aS)-5,5a-dihydrophenazine substituted at positions 1 and 6 by carboxy groups. It has a role as a bacterial metabolite. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylate.
23689317	-0.22353211 2.424855 0.26901838 -5.4887547 -0.47960174 -5.4974036 -2.056632 3.8392956 -3.1902704 1.3299 3.425741 -2.6364264 0.38134432 0.18856242 1.341674 -3.8571875 0.6296011 0.44745228 -5.4979677 4.006286 -4.9345965 -4.110443 -2.5729973 -5.6656995 0.76495 0.73590213 1.8896344 2.6597025 -0.55481136 -4.2256727 -1.2279495 -3.4027197 1.4321948 2.1159234 0.33801758 3.742466 2.436607 3.1674044 0.116460845 4.804518 -4.0252776 -0.87764174 0.24875334 -1.0704256 -1.7458196 0.9366641 3.6761105 -1.9579134 -2.9697397 2.4241643 6.5202394 1.588622 2.24063 4.550982 0.519033 -0.44475263 1.4461157 -2.182202 -3.082829 -0.11672406 1.157738 -0.55959284 0.6298985 0.07886048 -1.6496316 3.1545548 1.2444487 -0.2504415 -0.8993345 1.8858074 1.5639421 1.5919129 -4.6237187 -0.3858136 -3.8340776 -1.1685182 -2.4157767 0.10095807 2.955339 3.7571661 -1.7817552 -3.8118703 -1.2236258 0.5263054 0.8850618 -2.4355738 -0.26576304 1.4362648 2.440801 1.2698492 -1.154432 -1.6444095 -1.3908159 2.6311588 -0.6397754 1.5603914 1.7415953 -0.91131854 -3.8087718 0.2519514 1.509208 -1.3778343 -3.9103856 -3.03114 0.0041348636 -1.0900122 -0.9142822 -2.1529875 1.0267835 1.1923248 -2.134963 -2.194063 -3.132761 0.4745349 2.9689686 -1.7331808 2.9091547 0.9906373 -0.066186346 3.3889732 2.9855683 -2.8079712 -2.8354354 -0.8438459 2.7806787 -3.4843743 3.151186 3.7211587 -0.22896421 0.27901024 5.0925 0.11084807 -5.277748 3.052919 4.0284286 2.074023 -1.0034231 -4.545203 4.4596534 1.9386027 -0.7555343 -1.5328597 -0.52459323 3.3222036 6.6765814 -6.038502 0.050752312 2.4139009 -2.2810159 0.53254735 4.288232 -2.519587 -6.1553464 0.56435883 -0.72131526 -0.68858147 5.010727 -0.3685564 -0.20223024 -2.9762182 -3.4170368 -0.070798814 -2.517645 -2.3089094 3.4231532 -4.9519286 6.7744546 2.668601 -3.3140635 -0.9441034 -0.7065703 -0.5991578 4.28564 -0.5081394 2.5016618 -1.8673655 4.2918715 1.9514356 -4.034926 -2.6171272 6.371937 -0.6117431 -3.2113726 1.2755278 1.7240264 0.23320651 -4.2188954 3.329323 -0.15795307 1.4546571 4.2708774 0.79612875 -0.22039549 -1.1422795 -5.6706476 -1.3141067 2.491856 0.90834475 -0.17461883 -1.3079896 -2.9298303 -6.0246935 1.5009475 3.890603 -1.8670261 -1.1889344 1.8430895 1.101261 3.4842477 3.1043003 -0.9939127 3.549666 0.9964585 1.6162503 4.498399 -0.5106909 -5.0039 0.16088259 0.16790369 -0.035398677 2.0393229 -0.7691725 -4.72136 1.3159562 -5.000799 -0.17865697 4.1022573 0.13547447 -0.89160997 -1.4821106 0.17553768 4.5881295 -2.184656 -1.2104025 0.8248813 0.2048228 -0.32943416 -0.5850901 0.1816234 0.8918327 2.5977073 -1.6002562 -3.3104239 -0.44641235 2.1575274 -2.4030855 1.929902 1.0537828 -4.0078173 2.1056652 3.6156712 4.360718 2.2129858 0.51783985 -4.601152 -0.58613324 3.659107 -3.678944 3.3659258 -3.2696579 0.12915885 -3.6228952 0.24947223 0.22318375 -2.3061008 -0.013859332 0.37762085 2.3278544 3.0624096 0.6973232 1.8632402 0.40985554 4.1364737 6.573704 5.793036 -3.3852925 1.6859502 1.7959378 -1.9258028 0.1419493 -4.408036 -2.8358383 -3.739892 1.8385019 4.2105427 -1.2101536 3.0159612 -0.11322281 2.5035386 -1.7108359 6.3594966 -0.84776455 4.0844116 -2.5429137 0.13236508 -4.370204 0.76726377 1.2957886 4.388357 2.8969476	Sodium 2-iodohippurate is an organic sodium salt resulting from the formal reaction of equimolar amounts of 2-iodohippuric acid and sodium. It has been used as a contrast agent in urography. Isotopologues labelled with radioactive iodine were formerly used for determination of effective renal plasma flow. It has also been used labelled with radioactive iodine (iodine-125 or iodine-131) in tests of renal function and in renal imaging. It has a role as a radioopaque medium. It contains a 2-iodohippurate.
440775	1.0272247 10.100896 -6.540208 -7.946613 -8.87923 -11.519657 1.4405631 12.953195 0.58411664 -1.7676344 -4.4604335 -17.722649 6.4020243 23.798359 0.98355144 -8.895542 17.378883 3.617606 -17.474339 8.102425 -13.308004 -14.170083 -5.303024 -26.6204 -2.8497844 5.039416 7.0240064 19.666946 -13.085164 -9.535363 -13.943538 -0.82087487 14.452822 15.332137 3.4935565 19.03643 3.327449 17.805405 -3.973844 14.9010935 -6.799323 -5.7779374 5.7018127 -13.945534 -15.280259 5.2421975 7.863999 -3.9036746 1.0892947 5.787087 5.5789576 1.7016623 9.159226 21.668283 3.8700356 1.4537147 -0.91633797 -12.092336 -3.4663186 0.18775097 0.12568092 -11.021555 -0.42364326 18.075619 -5.068362 0.8762782 -1.179833 10.252795 7.226587 -1.5426213 13.470536 4.0956793 -13.423376 -6.5333934 -1.1736711 -10.471945 -10.273618 13.139275 16.933996 13.953113 -0.29060283 -21.948677 4.903137 8.210843 2.199738 -3.8815145 -1.2684975 13.233614 8.575312 -10.649975 -7.189 7.720528 9.080063 1.4566051 -3.1186419 10.123539 -2.2609978 -5.946997 -6.0387883 -1.1559894 4.966995 -16.031687 -24.355764 -13.665374 -3.9020963 3.6932154 -0.36318398 -3.7546675 1.274399 8.343776 -4.753197 -0.15478574 -17.664886 -9.006436 3.14709 -12.579905 12.144536 -0.87364006 4.540254 23.334818 11.837579 2.9353576 -19.525658 -11.710837 8.17171 -19.342203 17.357481 7.5883446 -4.0298986 13.118761 19.020763 -5.0237923 -22.929647 2.9335253 30.736774 3.5410671 1.724114 5.1867485 36.81887 15.837443 -13.864073 -3.6669157 -0.55981207 18.693691 16.448095 -23.616253 -8.665551 9.605679 -14.070978 10.231736 7.5142465 -2.1639025 -38.201897 -2.7820513 -7.7638054 0.6295606 23.811758 15.797144 17.388412 -11.436811 -22.897943 10.291168 -10.999968 -17.32342 1.5033787 -14.2504225 20.775211 10.778748 -2.656251 6.982729 -2.6045275 2.7804675 16.240026 0.563717 0.8016179 -0.11361356 21.78275 13.584645 -5.544011 0.26173183 19.638264 -10.469288 -15.070546 -2.9169326 20.31735 -4.247014 -14.6353 7.1942177 7.919341 7.482814 27.090199 18.917128 3.7609105 -7.9623265 -10.823021 9.343244 8.817973 0.8549731 3.0887644 -8.701893 -14.812947 -9.978216 9.101686 9.7155 -7.7120743 0.6481769 6.8040094 -3.8043566 11.213579 8.347087 2.144006 15.813547 7.712123 -8.249718 20.681261 -6.4215803 -8.517649 -10.119755 9.771062 -0.18253976 -3.0344718 -0.77199125 -17.235197 14.890922 -28.432516 -5.9509516 6.581353 -1.7415371 -3.201282 -10.437976 6.459947 4.725238 -1.8029544 -12.403128 2.0251377 1.430707 17.523073 -0.20481443 0.068750635 0.9424896 10.783502 -11.146758 -15.708507 1.2241629 2.3343024 -13.308444 9.288048 5.135907 -3.9022508 0.43948528 22.909836 7.51524 -8.546204 4.927892 -7.6735535 -2.1822991 23.237835 -16.076777 -1.5128074 -16.49918 5.566761 -20.291899 -8.664973 7.8210044 -18.947565 9.699158 6.395319 -7.4313884 7.8665915 -2.3231826 -5.9753532 8.057261 17.644402 23.510323 10.933036 -1.3050174 -4.9452734 2.5372567 -12.961467 -12.993696 -22.742384 -4.4429235 -6.0003643 -4.3575263 9.74902 -12.519982 4.311365 -0.9476656 22.603113 -8.899765 18.00029 -4.51872 20.215776 -6.9325356 -2.6004739 -11.309541 4.7103033 -2.3651178 17.55896 9.474946	Uroporphyrinogen I is a uroporphyrinogen. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a uroporphyrinogen I(8-).
79025	-1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.89427507 -0.4571319 1.7572788 3.8593316 7.545863 0.11872052 -2.4125793 3.7183156 1.2534652 0.17531255 -5.4087896 1.0559 -0.6964599 0.7958391 -1.3773451 0.7096687 -0.14201486 3.1361682 -0.5684628 9.074286 2.7178292 -1.064693 4.224936 -0.11589483 6.032211 0.3599074 -1.8449875 4.0479484 -1.1982366 -0.97284716 1.9360437 -3.4271555 0.6351646 2.1406019 -2.4334824 -0.36924893 1.4457883 2.3597217 -1.4898887 -3.8250897 0.83372426 2.2832036 -3.2370467 1.6747096 0.6369018 -2.9157455 -6.160848 4.872903 -0.6743826 0.33341017 -2.712529 -3.5046206 -2.3173387 0.97600293 1.6644205 -0.36976314 4.60444 0.9596788 2.910897 -1.4240137 -0.06993558 -0.78417253 -0.31337667 0.9069892 0.01797679 -1.9344947 3.7202973 2.0272882 -0.36222535 -1.5592698 3.6487482 -0.15771426 -6.056624 -0.10489564 4.7414985 1.7653673 -0.0411831 2.4088786 1.1345751 0.9208749 -3.1538086 2.5762546 2.6935856 -1.5936732 6.2054887 -4.611996 -1.9129487 2.029637 4.404167 3.541838 4.1274447 1.0170959 -5.503815 -1.7741355 1.8548543 -7.432173 5.904198 3.490244 -5.6513567 3.4573843 -0.3612526 2.3106759 -4.507795 5.924845 9.438262 1.7965736 2.7950568 -1.3577588 6.595126 5.620881 -3.5353339 0.499804 2.4746945 1.5446899 9.424361 -2.2379448 -4.084373 6.288948 -5.583689 1.0914161 4.485253 1.3720514 -4.5514464 1.5466398 -0.04251372 2.610386 8.102542 3.7223926 8.0387945 -2.2040548 -7.20256 0.879198 -3.29351 -0.70237607 2.272645 -1.0627543 12.39417 2.739331 -3.7806983 -0.18390805 3.2849743 4.9247007 3.609856 -1.1673666 -1.2562557 1.0555104 5.0718493 4.9609466 -0.97143203 0.27070075 -4.855925 0.6226642 -4.5762296 -0.17859958 0.4124117 -2.0239792 2.2633224 -4.032306 1.1068101 -0.7790195 3.218712 2.3639793 0.85369736 2.855102 0.11155828 3.9168859 0.826236 0.88211995 0.78067905 0.53074414 0.94873923 -0.30156142 2.342614 5.0309176 2.2396626 -0.36234218 -1.1282576 0.13889243 0.4751948 3.5242124 1.4259079 -0.20208713 -3.4690852 -1.2372059 -2.4289038 3.2937708 -1.0099214 0.65236235 2.393159 -3.534786 -1.0307045 -1.3500531 -0.08057825 4.578143 -1.4160458 -4.7064366 -3.8999352 0.6326652 2.259227 0.98684424 0.6889367 0.8485177 1.377669 1.9307419 -1.8011537 -0.078072906 4.805495 -0.0595655 -5.429142 -2.4854827 -2.484081 -1.4712324 -1.359119 -0.029992566 3.997549 1.4011773 0.41795748 -2.6859906 -1.0497562 -0.97160554 1.5695366 1.6045095 -3.4086199 2.766197 3.7704492 3.8212574 -0.018625818 -6.3183203 -3.3438964 1.8223343 -3.575338 -2.5662289 1.286201 0.42281973 0.38957804 -1.5661783 3.6549575 1.5081291 3.7210643 -0.13664731 0.35740387 0.64518446 -0.1132935 0.28093746 6.514836 6.9969416 -0.063946865 -2.8872454 2.816795 2.6920795 0.5747527 -1.5123596 0.72966444 -0.5380582 4.3168406 -3.8776772 -2.730922 -2.1146104 5.309679 2.2633517 1.3087183 -2.4138224 7.7249427 -0.41117314 1.4908564 -6.2473183 -0.27934635 -1.5836881 3.5184205 1.8361593	Amylose is a glucan composed of unbranched chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The number of repeated glucose subunits (n) is usually in the range of 300 to 3000, but can be many thousands. One of the two components of starch (the other, 70-80%, being amylopectin). Cf. linear maltodextrin, in which the chain length is typically between 3 and 17 glucose units. It has a role as a plant metabolite, an Escherichia coli metabolite and a mouse metabolite.
87590128	7.9779353 15.338379 6.084352 -17.523676 5.1464653 -12.825131 -7.690804 15.011547 -12.303759 11.103114 17.08858 -17.466843 6.474099 -7.5527077 -2.7614672 -11.451543 1.5233402 15.342617 -25.146944 0.81560737 -12.695295 -9.1891 -0.30436683 -31.23801 -8.926071 17.474241 2.516959 23.672318 -16.064745 -15.981609 1.3120419 -12.306614 -3.8619566 15.489754 20.768103 14.77325 -9.361834 34.51375 -4.6983094 16.41011 -5.860461 -20.136093 -3.2739775 -9.206073 -26.631994 1.1847205 -4.0923505 7.8880525 -3.2852874 14.69366 20.288519 9.469473 15.720179 14.401512 12.928591 -19.012318 2.96744 -3.474101 -0.62263083 -10.048027 -3.4253347 -25.251781 3.9121804 31.800072 12.961175 2.190591 0.7149417 -4.9101987 12.895459 -5.2582045 0.8489086 -2.0274231 -15.171875 14.903046 -5.3491592 2.9551604 -6.779226 16.312445 5.432162 5.029609 -16.645823 -4.651516 0.4709167 17.469923 4.527411 -0.59831053 8.233221 8.734812 31.195368 -17.556162 5.762599 15.050031 16.810015 -2.0473268 -0.9212393 -3.2072177 7.9753118 -2.7909365 15.1681595 16.52323 14.360005 12.398756 -13.399406 -2.1661263 -22.653767 11.575702 4.843809 -0.32760286 9.361721 25.323465 -13.464725 10.539211 -23.183498 -3.8738818 3.4139132 0.8744694 -7.525002 9.690893 14.7251835 22.727089 30.313515 7.049902 -14.874174 -1.3518091 12.75772 -40.365402 21.91371 28.935623 1.8397217 21.733627 29.474697 -16.969961 -11.866692 13.409054 20.863539 -7.052946 10.835999 7.480326 35.075974 4.155837 -14.807908 1.9085417 0.10443725 12.862986 28.027525 -39.71965 -10.948652 29.426554 -23.73293 3.677623 8.014223 0.2851541 -19.375957 6.9439983 -12.932075 9.422685 15.928956 28.121765 39.30799 -5.6987243 -29.018719 6.019473 -16.557617 -17.898872 20.8035 -0.09700561 16.470654 24.263258 -16.015524 17.762167 11.96509 22.352734 -2.466558 3.4450831 -6.4582324 -2.6774209 35.996418 13.153829 -27.885595 -29.510984 3.692247 3.7718005 -11.907129 3.9872646 19.082752 12.234766 -4.5192056 1.2010108 12.114107 20.059563 5.773209 34.042183 -4.4465303 -2.7667415 -0.9771371 4.310067 6.5479603 16.15017 10.658411 4.460488 -18.528664 -2.8539395 10.408138 10.6810255 4.832067 -16.357632 2.3174274 0.43300095 1.9279226 4.7182193 -11.521413 -1.3652742 13.041493 -23.333763 1.7437012 -2.1328886 -15.418596 -5.1484895 24.622452 -7.4192767 -9.319596 17.316532 -15.337982 13.234217 -44.96039 5.870649 -14.044097 2.0320687 -14.767505 15.612113 3.139675 6.820649 -14.137732 -14.396276 3.1007895 2.7062917 30.715906 -1.6525433 -12.443929 -0.79746246 -1.1703283 -4.783991 8.555537 -7.637867 8.313557 7.1897893 4.9701824 -6.318605 -9.065856 21.3807 17.253057 -2.3641784 -1.7138379 2.7332175 4.0378623 -7.195469 17.236357 -19.932587 -16.477673 -11.293247 5.963431 -15.490553 -3.2707243 -11.510756 16.40432 -0.73804075 3.4425812 -13.19903 19.500372 -10.085068 -12.913104 -7.682297 6.6283 4.047801 4.69992 29.729496 -10.628889 -13.207318 17.934687 -9.451059 -11.84693 -0.7069373 -9.916282 -5.265444 22.241274 10.443661 5.4608617 -6.9705014 16.79718 12.701082 21.60636 4.4509306 15.345674 -1.5967102 11.45173 -16.37921 11.669786 1.3530296 9.6966505 13.444908	N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as lauroyl (dodecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid and a dodecanoic acid. It is a conjugate acid of a N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
70698380	-13.937109 27.526402 -36.204483 9.441197 -17.943426 -16.969357 -6.7886286 -3.3279765 -9.245129 6.8878856 -8.901574 -29.602566 -3.1408167 19.289717 -17.74425 -0.6987966 7.733398 12.481819 -33.294544 13.857724 -31.093596 -22.235106 -18.267296 -18.488934 -21.937523 13.300034 -0.3241123 20.710245 -13.279857 -19.905893 -2.4458823 -11.522468 10.3764715 35.374546 31.501074 9.73999 -21.041851 -11.720461 -20.665827 6.414118 4.714935 5.2849336 -5.7941413 -2.9488223 -30.047596 -18.548138 9.895488 14.174461 3.6558845 12.081869 17.16566 -4.0491652 16.384317 17.181667 1.3819319 0.56431973 7.0787396 -2.3014717 -14.512105 -6.1103854 0.85132754 -1.3174303 8.12772 29.156927 -22.394535 3.5858536 27.686968 39.767693 -3.2061582 -9.734822 -3.0332925 35.32737 -37.661064 -29.889574 10.078297 -29.838734 -35.96137 31.18101 32.429073 36.518238 -5.2364926 -25.48523 4.3663774 43.531986 8.721218 -7.050419 20.910482 -0.3184756 52.100666 -28.173447 -10.398402 -8.837364 -6.071453 17.938538 -32.81176 37.324604 0.9268449 -0.6695813 -12.947715 -2.877418 2.5559123 -30.408978 -42.758774 -9.249496 46.277817 -6.6934314 -4.496114 -13.821548 -14.878667 46.70224 -22.95925 -28.168644 -32.82759 -6.059167 30.718887 -13.471438 17.610203 0.6337671 19.27569 32.449497 10.09911 -10.179291 -42.22272 -10.063886 40.99883 -46.35736 68.260826 20.294165 4.982823 40.421528 43.0034 -18.807323 -43.950928 30.45476 60.041336 -1.2563858 24.616482 3.9429739 31.599644 35.026596 -9.413131 -19.383852 -1.5678328 37.64923 41.638584 -9.104752 -16.948858 36.362694 -29.816153 -7.8311963 4.9198494 -3.4868956 -65.63623 4.678462 1.2862852 -28.978785 49.565205 9.274407 21.160872 -41.077496 -22.0488 12.434182 -62.528065 -11.556607 7.017002 -26.500439 54.360992 29.721022 -20.559185 -27.805075 -21.377296 22.729366 26.6958 -10.883239 -2.4472373 -26.963617 17.645676 48.344933 -16.401785 3.998414 3.5617096 2.2663486 -21.390705 -17.44411 28.899158 -25.046825 -6.446892 24.66384 26.097414 0.49694797 42.35094 31.474209 21.591967 -16.406807 -17.906132 9.121369 19.35891 8.738498 -2.0318103 0.35482597 0.5119604 -39.956024 23.493103 38.901993 5.3015428 15.414481 13.504094 -20.24594 5.3440156 10.1957855 27.617868 10.646905 16.525208 -0.019257456 32.9698 17.78654 -0.21372898 -7.5021067 -17.399422 -2.8977907 25.03185 -42.8978 -15.843286 -8.763453 -47.881023 -23.817802 1.0759758 -19.332516 -20.653046 -1.5844936 -4.065492 12.09924 8.251507 -7.569487 7.43235 -1.2779974 16.45337 -0.3940283 13.438581 -11.006971 4.9839883 -30.70474 -16.456516 1.2393484 -3.7405396 -20.564825 13.815255 0.4117468 -4.803626 0.40195432 49.789543 21.145924 -17.039227 21.3617 -19.417784 21.571218 34.68643 -29.76602 0.5786327 -11.167847 -15.796305 -21.543394 -45.540207 5.7574763 -26.63271 -3.0335612 7.658082 10.229399 31.26914 11.424096 0.4881331 -13.683584 -7.519498 22.941475 24.398321 -21.033546 11.800544 5.7202168 -12.794705 -29.445583 -49.546383 -18.885136 -18.615137 23.573847 32.484364 -27.433434 -19.652515 10.211468 37.24285 0.7436343 10.07972 -25.588488 46.06355 -15.035253 -1.9166083 -34.830185 14.21259 -11.058651 -1.2852306 13.722645	Mersacidin is a type-B lantibiotic containing 3-methyllanthionine and S-(2-aminovinyl)-3-methylcysteine residues and four intra-chain thioether bridges. It is obtained from Bacillus sp. HIL Y-85,54728 and is active in vivo against methicillin-resistant Staphylococcus aureus (MRSA). It has a role as a metabolite and an antibacterial agent. It is a type B lantibiotic and a macrocycle. It is a tautomer of a mersacidin zwitterion.
25244942	2.3016372 15.830091 3.5496988 -4.2815394 3.7343273 -25.796928 0.09683013 11.083782 9.703457 6.4371324 8.423401 -13.699216 -6.538241 8.222374 1.8922598 -7.7089243 3.424442 -1.1942983 -30.922321 12.869341 -15.060163 -18.895876 -12.865394 -13.951827 -12.452331 4.4977612 1.6927712 14.592478 -6.1345835 -13.408865 0.73183453 -6.178114 1.933761 13.182281 21.59522 6.523632 -3.005557 18.902746 -1.4932903 3.864549 -11.543914 2.0566432 -1.9688945 -5.145492 -14.82032 -0.015657306 1.4292105 6.899343 -1.3489299 16.6646 19.366129 -1.2503935 12.862658 8.08935 17.709898 -8.92659 -2.1247423 0.92850494 -8.540366 -5.851846 3.7845995 -13.135609 5.697791 14.334865 -2.6813445 3.3241425 5.539853 2.5124855 6.277974 -6.287377 2.4740424 5.29024 -17.109741 9.464145 -3.1078534 -3.0480144 -19.883299 14.948112 2.9646676 6.310885 -13.162873 -12.025022 -2.5018637 6.8780794 3.1353052 -4.5280175 15.165122 8.368296 18.291721 -8.766966 -1.0484146 2.888042 5.303437 3.503098 -6.1672134 -1.4517971 13.060694 -0.9924951 5.236512 1.1805986 11.413722 5.6812367 -19.195305 -3.338696 0.6053043 3.0667264 1.5530032 -1.9001367 4.202185 17.613064 -14.25802 1.7896056 -6.5932755 -1.968913 17.778805 -5.0892687 -3.205182 4.061529 16.39535 13.769664 19.322319 2.563578 -23.013876 -4.4722953 11.630432 -28.135715 26.353987 19.031452 -5.276467 17.352251 12.277119 1.0027528 -19.475681 20.183613 28.91175 1.526775 11.723308 0.97147334 26.683596 15.555297 -6.73132 -3.0447042 1.6582476 10.868786 32.779617 -18.611237 -6.1765985 27.457912 -18.505934 2.5893 13.660178 4.2855577 -23.779573 2.137379 -2.5535574 7.8623376 23.208733 19.525621 27.281233 -7.1717143 -21.693504 3.024377 -20.230919 -8.574264 11.098759 -8.498196 33.25778 13.649841 -18.877413 3.1002321 11.439667 17.637999 9.726089 -3.9421878 -4.1575713 -3.6577783 26.262913 15.1575575 -4.49825 -8.177544 -5.7971067 2.7329838 -13.514905 -0.39317432 8.181438 -2.2215772 -1.5267688 -4.550974 7.2637515 2.0588224 12.373878 15.963346 2.3332055 3.020524 -4.0917153 7.2909408 5.7174063 1.7726023 -1.0033622 2.2841806 -9.719023 -8.226418 9.370411 17.575703 9.570316 -0.30106395 1.5912127 -2.0029871 6.194643 12.349032 1.218413 -2.8834805 -2.8295238 -4.0682244 -5.0404005 6.951723 -6.3406234 1.3696272 12.988525 -7.1387424 -6.141545 -2.455989 -7.9064217 9.382516 -18.677591 -9.356154 -11.59004 0.64488906 -1.375146 4.837121 0.61258477 8.274981 -1.7874637 -2.6244287 -1.7103701 -0.6638798 19.887383 -2.2654467 -13.467679 -5.759703 1.2529248 -5.3823156 -1.0593643 -7.1095386 13.085964 1.5611875 4.095487 -6.981046 -5.513276 1.9740891 11.45256 5.699049 -2.0476604 4.904251 3.2794812 8.396213 3.8664403 -20.254316 -9.718579 -0.049202204 -2.8750515 -9.026667 0.11915147 -4.722768 6.18186 -4.5780663 4.009735 0.3004712 12.767859 -5.176448 -0.07542507 -0.1632145 5.8062086 0.17181955 18.862045 18.150362 -1.9890743 -13.474272 9.040499 3.660974 -2.5016754 -7.8455753 -6.003541 0.3111993 15.459643 -8.2930975 -2.3392332 -8.189722 13.268173 3.3646116 11.622659 -3.3559518 22.43314 -6.908569 6.278888 -19.817007 -3.2386556 -1.2608414 8.968175 10.820041	UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine; major species at pH 7.3. It is a conjugate base of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetyl-alpha-glucosamine.
132274110	0.073928446 5.993427 -2.315036 -1.4752994 -4.5577517 -6.024973 -3.5785112 -1.2212473 3.4983697 6.4524007 4.3511605 -5.376486 -3.1427598 13.779972 3.6196377 0.80503064 11.994833 -3.9716835 -14.471367 5.3831835 -4.0985584 -12.929428 -5.8700786 -0.87054694 -8.112532 2.6211143 -0.015975045 10.518297 1.1535592 -5.5733404 1.0955403 0.31451717 -0.22141512 7.0065413 11.098666 0.23879986 -1.8505493 5.2595596 -4.7000036 -0.9191214 -6.010046 2.4069042 7.316857 -3.4230118 -2.6858552 -3.7084394 0.3035081 0.42646712 -0.6005757 8.00429 6.1513586 -4.8838406 6.9475927 0.048860922 5.2328596 6.7523284 -2.9303045 6.353034 -2.3598914 -0.23578319 5.210668 -4.219406 -3.1397474 10.136075 -3.0133355 -2.2158465 3.5661318 6.322107 2.2617574 -7.250838 -3.4899197 3.4248571 -8.5683565 0.5374552 3.1598475 -4.297583 -6.207174 10.230472 3.965247 5.5665646 -2.8231843 -2.391558 0.20408368 5.450993 1.7549675 -3.809515 4.106434 -3.840203 8.556401 -3.7985284 0.28416654 -0.08635408 -0.41553333 1.2146052 -2.5063715 3.0574725 2.99813 4.22922 -2.6411204 -3.9252803 3.5201793 -8.0327015 -8.842469 0.56828654 7.5886173 4.996059 -2.3920338 -6.251838 -2.3012073 5.6706924 -8.041166 2.390116 1.7236805 -2.6881704 6.495363 -6.8221807 -0.95900893 -0.77236676 6.322009 6.4620485 3.7500615 1.9756675 -4.839901 -3.4037685 7.0416956 -12.497241 8.929998 2.3031309 -6.326755 6.980286 1.9537058 -0.07090983 -8.072041 2.8982248 12.31936 4.394301 4.6796813 0.49310005 9.27588 9.258877 -5.0170264 0.58990973 -0.22774705 2.5090263 5.885913 -3.9257 -6.0937185 5.4504056 -7.9618454 -0.44841522 -0.21698308 -1.2630392 -10.752489 3.6624274 2.7532778 -1.48254 7.4487753 4.61427 8.510813 -6.890867 -5.770267 4.666239 -3.0336533 -2.5172153 -5.366309 0.6269965 11.6711235 3.7799327 -7.0795403 -3.5911589 2.0725133 7.2852025 1.8653004 0.46904615 -2.0785117 -3.9670696 1.324976 5.0534983 -0.8948382 3.9095006 -4.079991 2.8421438 -8.007608 -1.7467237 3.7134373 -3.9960983 -6.181894 0.33033463 3.4046116 0.6315461 7.685144 4.669162 3.1320417 -1.9758738 4.3289275 1.5565208 6.325418 -1.0005095 1.5998236 2.8123834 2.2916098 -1.0818808 4.2238646 7.3478627 1.4184889 2.420218 2.9371986 -1.4609907 3.7397087 4.4521255 1.4260997 2.869233 -2.8939884 -6.1042547 1.1226227 2.3703365 0.09081198 -0.1327995 0.84962106 -0.85833055 2.4844046 -5.879375 -2.6835947 3.0940523 -1.8916421 -6.9906654 -2.9794223 1.0998995 1.9954349 1.3412364 0.91067314 1.7260356 4.6185703 -2.9055486 -0.43832958 0.3555581 5.261472 -1.0882131 -3.5101826 -7.195793 -5.021078 0.24115744 -3.756566 1.1235117 -1.6279669 -1.3482134 -0.24603385 1.6994389 -1.7940838 -4.9246006 2.9721909 1.5220221 -5.39544 4.3162475 2.710503 6.846692 5.3822823 -4.7402816 -1.3696628 1.9178576 -6.708968 0.22447789 -5.168427 -0.5140397 -4.717571 -1.5763685 4.375108 -0.43866557 3.5291722 -0.9725592 -0.5215628 -2.4546893 -2.155433 5.7651863 5.8868623 1.4186215 -0.101941556 2.9070468 2.1004987 -3.975499 -9.17772 -4.4983573 -0.45973232 2.8440974 1.1315017 -5.4983683 -8.748572 -2.1912298 8.290085 3.8040278 0.31676155 -3.2322576 14.187537 2.7663357 -2.6436415 -9.580566 3.4954343 -2.965332 1.8779992 5.3525877	(+)-phytocassane B is a phytocassane that is (+)-phytocassane C which has been substituted with an additional hydroxy group at the 2alpha position. It is a triol and a phytocassane.
25244888	0.6429797 1.5106378 1.4487996 -3.3970306 -1.9038718 -4.577029 -0.8270653 1.3460019 -0.33732232 1.8337426 3.2500768 -2.5893984 -0.20111857 -1.5468869 -1.5774236 -1.9950955 -2.051116 0.306314 -2.6004622 0.11018115 -3.1666014 -3.4379964 -2.9252033 -3.5619416 -1.1375859 0.6269295 1.4340137 2.4714205 -0.6872192 -2.8396685 -0.32915136 -3.7991514 -0.68769205 1.8560525 2.9037392 1.0707846 -0.45406458 2.834438 0.99811655 2.9761734 -1.3886212 -1.2110522 -0.120862104 -1.3254015 -2.2007327 0.7395703 -0.0067565143 1.3487467 -1.4321891 3.0091448 4.8341565 -0.6893198 1.6229758 1.8760893 2.2458494 -1.098413 1.4114746 -1.0170792 -1.2489282 0.003743276 -0.09436718 -1.2866361 0.9565073 2.2385411 -1.9044151 2.4430175 2.0010788 -1.5586064 1.724954 0.4039724 0.9189075 2.0541565 -2.9042032 -0.07646924 -2.745806 -0.047569662 -3.5852928 0.780059 -0.26720175 2.460808 -3.2331426 -2.3941042 -0.76626015 1.3395009 1.6703475 -2.2692742 1.1672472 2.9254498 1.8745166 1.3620867 -0.6653873 1.1452427 -0.5794656 0.9822715 -2.5273483 0.5298578 1.6527795 -0.8042606 -0.5281459 -0.4382288 1.8986996 0.3378766 -2.0955722 -2.0553675 -2.31031 -0.56604826 -0.43008468 -2.1341856 -0.2692827 2.641683 -1.4647466 -1.585896 -2.6882994 0.8070012 3.0661318 -0.72975516 1.090592 1.0558991 2.38753 2.122313 2.530405 -0.31183547 -1.8813934 -1.1896036 -0.2097053 -4.1365085 4.195845 4.7614665 0.18854137 1.0866529 3.7420464 -0.23079306 -3.4959352 2.398884 2.3717694 1.3976662 0.71443266 0.30750299 6.248686 0.33733755 -1.3064421 -0.5407166 0.20556375 3.611543 4.208564 -5.0345125 0.3961234 2.9888594 -1.4068142 0.8019136 -0.112159714 1.7178981 -3.770037 -0.45448488 1.1895517 0.5661494 3.5370147 2.1602433 3.2989643 -0.344357 -4.78865 1.3261615 -0.7103226 -3.7163458 1.0166613 -3.727588 3.8084533 2.2754362 -4.7124066 2.8693166 1.7723658 4.0312185 0.4573859 0.06591393 0.17199995 -1.8304963 4.877022 3.5955997 -2.1870668 -5.421507 2.7211845 0.6535086 -3.2468035 0.6000985 0.5737763 -0.12629893 -2.4210863 1.4650877 1.108103 2.3342066 3.0945995 5.411385 0.3868996 -0.78419507 -2.335475 0.27137524 1.3120099 1.7252237 1.0219722 0.64300495 -4.0549746 0.040183544 0.6223092 3.1193485 -0.29606548 -0.88648355 1.6962626 1.0211567 1.2776419 2.671185 -1.2644925 -1.4495804 -0.5656481 -1.7780373 0.94346964 1.3829418 -2.544686 -0.8626747 2.2909875 1.4810336 0.3940188 2.8074582 -2.452272 1.3428711 -4.7645497 -0.22080126 -1.0329837 0.6926873 -2.3984768 2.6333075 -0.13063814 2.8472302 -2.289617 -1.7942394 2.2594323 0.20463341 2.975165 -0.6814571 -1.1347132 0.18563855 2.4115055 1.3971318 -0.62156373 -1.3361611 1.1087148 -1.914041 -0.5514853 1.8665051 -2.6397243 1.15769 2.5723443 1.3593935 0.25726002 1.793187 -0.93863595 -0.06797719 1.6212448 -3.8697145 1.7282187 -0.3627364 0.9860012 -1.8762249 0.7759577 -1.4709718 1.09536 1.5758 0.519341 0.8213333 3.2587783 -1.3802334 -1.5056304 -0.1435358 2.4915996 3.2056708 3.564168 0.24701877 0.31829762 -1.116683 -1.3161886 -0.76281786 -2.2140324 -0.23759043 -2.4075935 -0.9627954 3.1527224 -0.37244934 0.3516062 -0.37970427 2.3662112 0.6057745 5.5131874 1.5132198 2.7201307 -2.4984417 0.44667464 -4.128773 -0.82053214 -0.25939864 2.9972434 1.7556121	O-acetyl-L-homoserine zwitterion is zwitterionic form of O-acetyl-L-homoserine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is a tautomer of an O-acetyl-L-homoserine.
21120291	1.7988704 2.2237902 -0.17187393 -3.7612133 -1.6622908 -2.2290444 -2.4859204 4.3531055 -0.488496 1.0477473 2.5350416 -5.370626 1.486131 4.754305 0.55831456 -4.6469707 3.5166373 -0.098719046 -6.25299 2.4152992 -3.357279 -5.54444 -1.3604193 -6.4541016 -0.7409328 1.309494 1.478061 4.955267 -3.7652614 -5.0343943 -1.3246713 -2.7446587 1.4163433 5.3102217 2.8166943 4.830314 0.42672354 5.0530963 0.54522294 3.8556378 -1.8421569 -1.4084235 0.6122966 -4.360853 -2.4711614 1.1633195 2.5533133 -1.0217408 0.2780898 3.5050237 4.47921 0.45731634 2.1742907 5.815175 0.94723666 -0.106633395 0.43097776 -3.8867624 -0.6118951 -0.9549653 0.13972694 -4.9326935 0.0217364 4.0342674 -0.002771452 1.5757365 1.0292299 1.4506983 1.9261609 -0.053136706 3.108826 -0.34369636 -4.5047145 -1.8781202 -3.042201 -2.3930469 -3.641223 4.1039205 3.5407314 4.2192864 -1.7452362 -4.1120086 0.4645074 2.49702 1.5811074 -0.59135187 -1.2093962 1.7769558 3.4674597 -1.6593689 -1.890669 2.400532 1.2938869 0.010503095 -0.4422599 1.3617947 2.2043462 0.21348578 -0.13981146 0.9873048 1.5123522 -3.5264368 -3.7430367 -1.9125706 -3.0193355 1.7143182 1.2057184 -2.1555848 1.255588 0.61569595 -1.7819891 1.0252844 -4.738944 -1.3897319 1.5529251 -1.4397634 2.1825976 0.77546036 2.3354492 5.483836 5.3925657 0.058938347 -2.49425 -2.7289946 2.2303686 -5.7418737 5.1753135 2.831953 -0.7836662 2.4060414 5.309707 -0.29468608 -5.655714 2.4885375 6.4662814 1.954174 0.05158875 0.4155591 8.885681 5.1624703 -2.888558 -0.75445503 -3.1011734 3.3003905 5.5075073 -7.356765 -1.7039557 3.4104357 -3.617889 1.6152939 1.5189766 -0.74377745 -8.164437 0.8238076 -1.5313282 -0.30015612 4.91626 3.884762 4.413448 -3.4032037 -6.2431145 1.8703437 -1.1039901 -4.4899626 4.8587375 -3.1854622 4.3864927 4.858566 -3.2627819 1.9004232 1.8228275 4.306581 2.4316576 0.9633733 -1.7503574 -0.1631485 6.4567904 3.7760043 -2.1866412 -3.198621 4.3312235 -1.6277539 -4.874355 0.14755732 2.4760518 -0.17807826 -4.136965 2.715308 1.6974347 3.0833561 4.508894 5.174721 -0.5865892 0.21469736 -2.9754982 -1.1731513 0.83591926 0.5564769 1.40874 -1.5075666 -4.3741055 -1.7918124 0.53095776 4.621639 -3.742444 -1.0816301 1.601755 -0.7124141 3.1201417 2.612495 -2.1587887 2.2938068 2.2192507 -1.7464623 3.004674 -1.1410114 -2.7033505 -0.46282637 2.5924695 -0.8135916 -1.4485025 0.26196742 -5.7777233 2.9163156 -7.1392775 -0.14199105 2.4581168 -0.17908444 -0.6014404 -2.7073457 1.8898544 4.377588 -0.93124324 -4.100939 1.0800339 0.04933451 3.8404827 -0.10854684 -0.6095691 0.3523786 1.6931005 -1.5166653 -2.3175502 -0.6801725 2.2811337 -2.3050764 3.694466 1.4311297 -2.604782 0.24523693 3.6493495 1.7116182 0.8219563 -0.08657125 -1.2419782 -1.2946942 5.153204 -3.2324831 -0.47447178 -5.923319 2.0278494 -3.9036202 -1.6276776 0.7404248 -1.5250987 2.6452565 0.6980619 -1.2037201 2.4700198 0.8990465 -0.115252584 -0.21029784 5.047967 5.4580317 3.070165 -0.62194616 0.85837 1.4218825 -0.3632336 -1.5470757 -4.902525 -0.69711804 -1.8112282 0.89305973 4.328029 -0.7784417 2.1649094 -0.9446792 3.6592479 -0.1299937 5.390088 1.2946037 4.143761 -2.6388752 0.69259167 -5.0294743 0.8624683 -0.26641935 2.1179972 3.6606252	3-carboxy-4-methyl-5-propyl-2-furanpropanoate is a dicarboxylic acid monoanion that is the conjugate base of 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid.
46931081	3.904459 6.063496 -2.7309017 -0.10755204 -2.213688 -6.035508 -8.206858 -0.6775598 0.39778036 5.0159616 4.8402057 -3.6132517 0.85590196 10.453932 5.2436657 1.3848683 7.6079497 1.4344248 -6.3364553 4.334131 -2.884747 -5.4790406 -4.7846665 -2.4859593 -0.67262816 0.08783579 -0.6798505 9.471679 -1.8704295 -2.4731326 1.4107041 -2.2722998 2.1671114 4.0176387 4.4987345 -0.948841 1.6045095 4.2775083 -2.476408 -3.3967311 -3.1365292 1.0031247 7.294351 -4.9393396 3.1026306 -5.6089535 4.30426 -4.5292 -0.42132142 4.1576605 6.0525293 -3.5202088 5.7416677 0.8355237 -0.061455116 4.2341237 -4.489431 0.32125866 -2.2981594 0.32147536 2.6565294 -3.0186224 -5.6856165 6.639406 0.40983355 -2.2344189 0.004964873 2.507571 -0.08022991 0.34096444 -0.8186943 0.7587249 -1.8717574 -0.63675153 3.0273142 -3.7106495 -3.4770513 9.843907 6.6810756 6.550539 1.5173181 -1.43898 0.7733619 3.0783126 -0.13689184 -5.3910155 1.5251921 -5.2049146 9.864912 -3.596036 2.5675516 -2.508671 -1.6587563 0.24807149 -1.4947989 3.8201482 -1.8189903 2.3200083 -4.9123316 -2.0002365 -0.3970876 -8.442755 -8.759965 -0.74024826 6.3145766 3.8917341 -0.6900038 -6.5178137 -1.1427923 0.8981227 -3.4675672 -0.7751968 0.36863002 -0.5844715 9.556128 -4.3410697 0.33131754 -0.90918463 4.4928503 5.4116354 2.5787954 0.68172735 -4.285287 -1.581144 9.3375225 -9.273634 7.4735727 2.3046958 -2.1002655 5.7403917 2.9652505 1.8174102 -7.6861954 1.0573167 9.380378 5.004285 1.8773645 0.50907874 1.3082399 7.2228036 -3.4268591 -0.6638015 0.691308 2.5273826 4.1744494 -2.877952 -2.5143096 1.1626837 -4.957235 1.5080178 2.0880048 -3.3855584 -10.433887 1.7158297 -0.5173844 -0.8609175 4.655877 0.6152462 1.2677922 -3.721497 -2.6507156 1.9078279 -3.6527753 -3.3366716 0.894218 -1.2908652 8.212303 4.069191 -4.6442795 -4.098394 -1.2579792 4.1707525 3.501234 -0.8590361 -0.2932791 -1.087445 -0.7074311 3.168909 -3.305688 4.49318 0.88833416 2.278216 -7.6790233 -4.3232126 3.681189 -3.5106716 -5.857393 2.9418097 0.07190349 2.1741612 4.6220803 1.2765948 0.6790521 0.69787854 -3.0529985 0.109541245 6.4272447 -1.7349312 0.8859954 2.7073772 3.7908273 -7.4535975 3.4166505 4.28713 3.0783424 2.6345441 1.3737681 -2.4379196 2.286414 4.0412493 -1.7390918 3.2691126 0.3230799 -4.2323213 2.3140857 0.9989922 -0.16364837 -0.7834508 -1.1445014 -3.063798 5.011038 -9.018622 -3.0130002 -1.3628408 -3.481706 -6.3507085 1.7665768 -3.3434408 3.8223455 -0.4804394 5.1397734 4.6991706 6.4216847 -1.5525285 0.017904192 1.4575766 0.15903625 1.8249496 -2.5425773 -4.6591964 -1.7663293 -6.171879 -5.967593 1.1981963 -3.215757 -2.814785 1.156993 2.2713733 -3.9056618 -2.9939203 2.0955565 5.9614944 1.489173 1.2800002 0.14774078 1.7074496 4.118404 -6.21457 0.6952917 -2.2866888 -3.91238 -0.46009377 -4.760537 -0.49908864 -8.65033 -2.537419 0.007302776 -1.9911969 3.191819 4.2484283 2.8107853 -3.916024 -2.9721565 9.099994 7.2723155 -4.282711 2.1095147 4.3525777 -1.8299835 -3.2367911 -11.187201 -5.5288167 -5.8862805 5.162018 4.180209 -6.327596 -2.3306208 -0.08811985 6.877603 2.3118997 -0.5309743 0.4643215 10.580455 0.26557937 -0.21817818 -6.8122425 4.1486135 -4.545421 1.0285753 4.7051167	Morphiniumone(1+) is the conjugate acid of morphinone arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a morphinone.
20051	-0.39331025 1.4781473 -2.1793287 0.24416357 -1.3689338 -1.4553471 -0.8412527 0.24922682 1.4520504 0.947983 0.5775689 -0.6908846 -1.039301 3.7021136 0.053159066 -0.34522066 2.5109835 0.71661806 -4.190418 1.0980796 -1.3524922 -3.9783726 -2.2095566 0.40454537 -1.2260166 0.32714474 -0.6574603 3.5319066 0.29401487 -2.0966828 0.95612365 -1.5673906 1.2390636 2.004193 3.0475256 0.7831109 -0.41354445 0.66117316 -1.6981988 -0.5793405 -0.9862392 1.3805939 1.6179891 -1.4730833 -0.41849226 -2.0058188 1.0491552 -0.15883195 0.4161113 1.5406771 1.8803263 -0.6413648 2.1561332 0.9089386 0.29434443 1.3776643 -1.2282549 -0.14631677 -0.38642198 0.33897525 0.4893247 0.07883865 -0.93381846 1.459848 -0.6932666 -0.30356425 1.9521556 2.4400868 0.43981475 -0.06774932 -0.4340294 -0.30358276 -0.9822928 -0.5156071 1.2269515 -1.70587 -2.059505 3.6412916 2.010126 2.1077888 -0.9855361 -1.261277 1.6304461 1.8904846 0.501738 -1.2637411 0.8197438 -2.263154 3.3629832 -2.7416468 -0.5310785 -0.08633588 -0.32342643 -0.053622376 -2.1711972 1.4159778 0.05581066 1.2886575 0.3924542 -1.0513145 -0.072202176 -2.9727633 -2.833501 -0.15337373 2.6203535 1.0690894 -0.7338178 -1.5903667 -0.66291726 1.2021849 -1.9969591 -0.6661299 -0.36795595 -1.1923375 2.4837205 -1.0956665 0.58960384 -0.041165262 2.1693487 1.8031434 0.6900285 0.30342823 -1.7199026 -1.128191 3.1985607 -3.4835377 4.1428246 0.80456257 -1.4187685 2.2902381 1.4625685 0.45147726 -2.9999201 1.4227568 4.570948 1.1424754 2.0930848 0.8784462 1.0969543 3.4606926 0.36973733 -1.2432303 -1.2274435 1.74062 0.996001 0.34329882 -1.2178617 2.2208335 -2.263496 -1.8106458 0.90019894 -0.51903564 -4.6959457 0.73780614 -0.41618413 -1.7012739 3.2173133 -0.39053518 0.5151589 -2.221252 -1.9055398 1.4109087 -2.378586 -1.1751868 0.37378597 -0.8816192 3.7438023 2.194468 -2.3197894 -2.132598 0.29171857 2.2897873 1.4766877 -0.25059092 -1.4934491 -1.3306522 0.7157013 2.0042992 0.14431036 2.0308633 -1.0461562 0.24871022 -2.8701913 -0.8934578 0.14036681 -1.3845298 -1.095196 1.4410688 1.196034 -0.12802528 1.0159255 1.3280315 1.1009591 0.3045379 -0.07232027 0.23678443 1.8404328 -0.32161945 -0.042231895 1.0759661 -0.42535624 -2.3312874 0.9571619 3.163695 0.9751883 1.3631984 0.14614028 -1.5574312 0.63356775 0.023085877 1.7223326 0.12686358 1.3022039 -1.0301896 0.3057642 1.1896925 0.96298015 -0.21934351 -1.562923 -0.23059496 0.79440606 -2.2795534 -1.1372991 0.26323715 -1.1363449 -2.0646508 0.0010962561 -1.3852028 -0.47144604 -0.9256009 0.680865 0.06982511 2.4717548 0.12567022 -0.7093146 -0.25302753 0.5123451 0.07551071 -0.70477617 -1.9949052 -1.226696 -2.583582 -2.9050965 0.2169348 0.44161862 -0.4967181 1.3967152 0.617268 -0.60245085 -2.4029021 2.3742063 1.719407 -0.421169 1.8342084 -0.48492402 0.84368 2.4527435 -1.3627106 -0.62937427 -0.8071794 -1.2059534 -0.94366527 -1.8430136 -0.045174204 -2.470188 -0.40351382 0.27453074 -0.19611987 1.469686 1.014281 0.65741 -1.7849565 0.20659281 1.6607429 1.2275615 -0.9338696 0.21009044 0.4884965 -0.42675668 -1.164079 -4.7727904 -1.1633122 -0.4287077 2.8704128 1.3943256 -2.386764 -2.30757 -0.04956698 3.7224386 1.2931602 -0.6384334 -1.0956593 3.4794335 -0.65898764 -0.5313164 -3.0190773 1.361373 -1.5589547 -0.56881917 2.288531	3-methylsuccinic anhydride is a tetrahydrofurandione that is succinic anhydride substituted by a methyl group at position 3. It has a role as a metabolite. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione. It derives from a succinic anhydride.
54740349	-0.24728596 2.1007617 -1.7486309 -7.1338925 -3.0796175 -4.523259 -3.9962592 4.3934345 -2.5527325 4.362597 6.3835044 -8.190912 4.231937 6.2173777 4.4868326 -4.274681 4.6022296 0.10492429 -11.96052 -1.8546892 -2.0531747 -7.6401677 -1.0599297 -10.910958 -1.1862397 -0.7757032 2.4868152 11.721109 -4.9779468 -4.6784096 -1.1130571 -1.9139084 3.0115929 3.4734259 5.1827602 6.534697 -0.5679853 5.6221747 0.53123444 1.4455508 0.9048047 -3.3613122 -0.055931836 -8.178684 -3.9164014 1.8051558 3.2283552 -0.5639143 0.43924984 6.846939 6.696019 -1.283481 5.7836547 8.645709 2.771565 -1.3602022 -4.336963 -4.6582384 -1.9318293 -4.3580503 0.84757197 -6.5214057 -0.14730573 7.7589507 -1.6272542 2.5613108 2.5403726 -0.56049585 2.8923929 2.5720773 4.9973683 0.058392383 -7.6655917 0.20783564 -3.2745905 -1.888693 -6.058414 5.894115 7.1919613 1.439825 -3.3946083 -2.9791157 -1.7439585 3.2229288 2.5460222 -0.920089 -0.215792 -0.9864581 8.128516 -2.2756083 -0.9243618 1.9266213 5.1642933 -0.4443568 0.81548184 1.737007 4.257387 -0.02381397 -0.3815922 0.33357102 3.6068835 -4.283044 -8.713108 -3.421007 -2.3332515 3.1657298 0.31653005 -1.1051106 3.354014 1.8504153 -2.8924162 1.2695773 -7.8601017 -2.5409043 1.3186597 -4.7127905 0.019744314 2.644229 5.075847 11.425316 8.066309 0.8768766 1.3894198 -0.013698697 4.148348 -11.186301 7.3742194 7.469268 -1.8936905 5.4514046 7.4042835 -0.86684996 -11.160826 4.593931 11.172177 2.3818367 -0.66756505 0.7269805 15.55852 8.649564 -7.2430124 -1.0559465 -3.974243 5.6528463 8.31076 -17.684547 -3.4274073 2.8939335 -10.238326 2.67706 0.50963515 -1.5253537 -15.398943 4.4988117 -0.1926994 -0.10051647 7.943373 7.8993707 9.024946 -5.9944916 -10.364334 2.3565133 -1.8303665 -7.752024 6.5622325 -2.9922903 5.7400227 8.308359 -5.669915 1.0984784 2.754262 8.417776 3.1115484 1.2877984 -3.3703485 -1.4385132 10.813563 7.259278 -5.6875668 -4.1962514 3.6566043 -1.8323606 -9.031601 -2.2958393 6.454915 0.11273589 -5.9738507 2.6011872 1.3579447 3.3274255 2.9975257 8.859704 1.9128022 -0.32536334 -2.6009834 0.13813946 4.788699 -0.5602287 1.5247678 1.2590383 -1.4501963 -3.9868662 2.8238397 4.6113353 -3.145133 -2.486982 2.6863143 -3.9199605 3.9890614 1.884275 -5.3817677 5.0690517 2.3075767 -6.122859 5.056464 -1.5006024 -0.31393704 0.43781263 5.8343477 -2.4891858 -0.40412128 3.752529 -8.097103 4.635266 -12.235893 3.1386294 0.7654178 -0.55596894 -0.005611837 -1.4264268 2.7311304 4.9543257 -1.9444573 -5.396787 0.9385755 0.35570705 2.1417465 -2.722204 -2.077749 -3.5157688 0.22251874 -1.0511134 -1.6636777 -1.8971794 0.8336577 0.6266948 3.2681699 0.9580917 -3.1256227 5.1125374 3.366672 2.2932343 1.0955395 1.33804 -1.351908 -4.1023493 5.416071 -6.617403 -0.839033 -5.887941 -0.021338403 -9.35322 -4.659635 1.0615121 -2.9506326 4.782998 2.7838387 1.8872932 3.9516604 0.4320676 -0.75757587 -2.7711535 3.834634 9.551456 3.8488946 2.672697 0.6754104 3.16091 3.7917867 -1.5419215 -10.452257 2.441928 -5.8614697 1.0787632 7.100631 -3.066389 2.3744442 -0.5906768 8.609495 4.412034 7.3852515 2.7993977 6.4831567 -0.6306604 1.1259224 -6.8843684 3.3258026 1.421196 3.8512065 4.318481	Cannabigerolate is a dihydroxybenzoate that is the conjugate base of cannabigerolic acid, obtained by deprotonation of the carboxy group. It derives from an olivetolate. It is a conjugate base of a cannabigerolic acid.
77213	-1.474767 3.6910288 -2.5883143 -0.72424835 -0.098416954 -3.1886652 -2.8092427 3.1080525 1.6261904 0.06369261 0.772509 -3.995655 0.18123512 4.625031 0.9850721 -1.1297016 1.0933182 0.34784552 -6.6662407 2.357709 -2.5542529 -2.1561027 -1.4074601 -2.7398064 -1.4672898 -0.8848061 -0.7395335 1.9608444 -1.3578862 -3.209581 0.11625907 -0.43535617 2.5437706 3.889237 2.5771809 3.6222706 0.57657963 1.5935408 0.90998524 0.09028113 -0.7724424 1.6379399 -0.7574393 -2.0162208 -2.7424781 0.26984623 2.0637553 0.25446758 -0.12242019 1.001101 2.8992798 -0.831738 0.4499251 2.8335004 -0.39630753 -1.6222718 0.1041832 -3.034885 -1.9740855 -1.8699803 -0.9356576 -0.20141423 0.6908954 1.3573143 -3.0977085 1.4121445 0.3623781 3.1009555 -0.82942915 1.4250779 1.365036 1.4895493 -2.9363499 -2.2104983 -1.6500303 -0.13386703 -3.0001595 2.483207 3.625001 4.510127 -0.09094763 -2.9677484 1.603876 2.6550853 -0.7805047 0.10443692 0.34161964 0.8225494 2.2133102 -2.22211 -2.4283984 -1.5412668 0.3690797 0.8782267 -0.8785365 0.9831437 1.1200039 -1.2548741 -2.4527965 -0.37411773 -0.8731619 -1.3394656 -3.2843301 -1.0175729 2.53716 -1.1713239 1.5324678 -0.504567 -0.48550296 0.85150486 -1.357295 -1.7767885 -2.1340497 -1.909722 3.834925 -0.7496424 2.236757 1.1004145 2.6868222 3.594521 2.0027525 -1.5708203 -5.636053 -1.4323785 2.986291 -1.4513928 5.8651543 1.7203304 0.20289323 1.4904196 3.3944454 0.9350701 -4.509276 2.2880623 6.0062118 1.0381368 0.5707422 -1.0824544 4.418881 5.123667 0.6154491 -2.24549 -0.36659804 3.0039911 4.4192348 -2.3547804 -1.6655484 3.0125809 -3.608515 0.1635674 3.235808 -0.123436034 -7.4109125 -0.3198062 -0.3115402 -0.7418479 4.632713 0.47781354 1.3873761 -4.046297 -0.8760366 -0.048586845 -3.7328327 -1.0515623 2.1437004 -4.8618364 5.5391593 1.904509 -1.2278719 -1.3340119 -0.8987766 -1.7466596 4.249075 -2.095446 1.6491846 -0.61752534 2.2638006 0.8500679 1.2029839 0.9883231 1.5928028 -2.3895726 -1.2904749 -1.3918759 3.4410055 -1.8669918 -2.2009344 1.3559695 0.8624987 -1.0796257 5.653597 0.67052954 0.34949493 -1.0515879 -2.951126 0.08302306 0.39566028 -1.7380104 -0.65738666 -1.9718474 -0.37735286 -3.0730836 0.9690123 2.6429846 -0.41498557 2.3947954 1.9947597 -2.464323 4.2742043 1.9818857 0.8823815 4.128965 1.9339606 3.313805 3.903386 1.2410133 -0.24184039 2.3047369 -0.19573432 -1.1205894 -0.19744036 -5.192112 -4.0417347 0.067354605 -4.3741345 -1.317474 1.4677615 -2.4763784 -0.060905635 -3.2046373 -1.0454847 3.8802278 -0.85475546 -0.9270591 -0.203949 1.0264661 1.5056751 -0.38326293 1.8080881 0.017779298 0.84408027 -3.6042113 -2.561998 0.5400634 0.62285435 -2.327918 2.9952188 0.562667 -0.42002347 0.2527721 4.1576877 0.78495413 1.0458825 0.76158476 -1.6739796 1.3164527 2.127373 -4.0806694 0.75025845 -2.4220874 -0.61395013 -2.4078364 -3.3399599 2.1060922 -2.793305 -0.27112412 0.65480626 0.82913417 0.6001371 0.9066376 1.2727076 1.4788712 1.2835479 3.3454046 3.7635527 -1.6601641 2.0259268 0.25572616 -0.73580986 -1.16439 -1.8660197 -2.0215845 -0.1004572 1.5755107 2.1982317 -3.0236483 0.27176318 0.114170864 1.0473932 -1.8013195 2.1119595 -1.0520223 2.9905305 -2.2630756 -0.17305498 -2.7270796 0.61181855 0.3525921 0.13541538 1.546206	5-carboxycytosine is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a carboxy group. It has a role as a metabolite. It is an aminopyrimidine, a nucleobase analogue, a pyrimidone and an aromatic carboxylic acid. It derives from a cytosine.
440114	6.4465494 4.638177 -3.2609694 -0.86389613 -3.7386975 -3.3248947 -4.859631 -1.5320189 2.5038285 6.364609 6.466694 -4.512116 -1.3377757 10.768194 0.60998833 0.9227819 11.150548 -0.8536312 -6.5618587 5.7127466 -5.4360175 -6.415371 -7.6939077 0.38814747 -6.777327 1.003331 -0.32662618 13.469274 -0.3435561 -4.4297585 1.2119557 2.404504 -0.1971723 5.224459 9.268722 -0.5587917 -1.102878 3.160404 -4.631516 -0.30666947 -4.945663 2.3733032 11.080553 -1.1265866 -0.2930686 -2.9204092 3.6876767 -2.801082 -3.0869157 3.3350394 4.7203217 -3.921261 3.5805101 -0.8167761 0.3141386 7.467168 0.40145296 5.042535 -1.65146 1.021362 5.0501947 -4.0476885 -4.102337 7.6619916 -3.2290466 -2.3039005 1.8706652 5.160562 2.3532386 -2.7919493 -4.6187196 1.5763718 -2.2225819 -1.8373666 6.189118 -5.9176826 -0.97373384 9.119795 5.121687 4.671823 -2.6836362 -2.897435 -0.8535057 7.4943185 1.9686095 -6.4714108 2.7281775 -4.3548603 11.361849 -6.6258345 5.149881 -1.9563122 -4.656601 2.3537836 -3.7690713 5.2767367 -2.7325988 0.34656692 -3.9357133 -1.3065677 -0.7745326 -10.158958 -7.902874 0.81547254 6.7856264 3.9464006 -7.1015687 -8.421253 -6.378436 7.7161493 -8.136261 2.2743764 6.2147727 -0.08993585 6.9418173 -4.9723763 -0.039242994 -2.0867987 4.6523976 6.729424 1.9380304 3.0563416 -3.8174868 -3.9513648 8.285096 -8.882684 8.717906 3.0184405 -3.224773 8.604652 3.0977237 1.5728388 -8.439943 1.3307419 7.971245 2.7815099 6.696478 4.832908 5.586462 7.8263083 -4.948987 -0.08616881 0.69401896 5.4780207 -1.8496209 -0.9904 -6.0391603 5.0542636 -2.512924 -0.5185182 -3.5289927 -1.8558708 -5.2133117 1.3787798 3.463484 -3.057497 4.8364587 1.8013622 3.9368446 -3.6987495 -5.325045 1.7780246 -8.177349 -3.0920203 -10.684758 -3.2064908 6.767257 1.1824632 -3.3999953 -3.3044512 -1.7463784 2.115469 1.2221673 0.7578029 -2.9585502 -2.5392172 -2.0828385 6.5045586 -1.175507 5.0261774 -1.8935099 5.612894 -6.7655506 -0.1691669 4.926136 -0.23937747 -1.0939881 0.56611574 2.0891042 2.0678616 6.4557505 5.5574746 6.067002 -6.0606785 1.1770282 2.363626 6.368251 -0.44340715 1.2532653 2.8024702 3.6821442 -0.3309716 5.4396906 6.443006 5.4237995 6.95355 2.9856782 -0.986068 0.7074131 5.115791 -0.08151949 -1.225047 -3.6045258 -4.5566554 3.218024 2.334351 1.7199897 -5.36604 -2.94735 2.0828373 5.502205 -6.60724 -3.7400656 0.054878183 1.6428677 -7.2141905 -1.5714504 -0.6567824 -0.30373102 3.4440267 -1.1181427 -1.8532014 5.540404 -0.3681621 0.69187593 3.7015033 2.8633971 1.349639 0.5153848 -7.323502 -5.308716 -3.9967797 -5.4619336 2.0451462 -6.313418 -1.5942923 1.1150115 6.1635604 -1.0177666 -4.854178 2.605969 1.1929864 -1.4573808 1.943319 -1.483404 6.831258 6.201535 -3.5726743 1.9998862 0.8447875 -6.260513 1.8474979 -5.0859804 0.78918403 -7.4112053 -5.5783052 0.49902442 -2.9074252 4.9157677 0.08149038 -0.83680266 -1.2790107 -3.7048018 7.706527 6.429857 -2.1180983 -1.5678434 -2.3065505 -3.8405538 -8.088179 -10.016862 -5.25993 0.042418033 1.8703879 -0.16406634 -7.8389745 -10.79161 -1.0426033 9.906087 3.9144156 0.92487824 -2.57856 10.930575 0.98330766 -3.1342154 -8.885279 2.329042 -3.7687972 0.28628588 5.035276	5beta-androstane-3,17-dione is an androstane-3,17-dione with a 5beta-configuration. It has a role as a mouse metabolite. It is a 3-oxo-5beta-steroid and an androstane-3,17-dione.
5538	6.343146 4.898905 -0.3661703 -5.828511 -6.033814 -3.793765 -7.216715 0.6341066 -5.4696016 6.9329786 13.878617 -6.827358 6.042466 7.9178066 4.360833 -4.926943 8.5900135 -1.1143558 -9.112513 3.3189838 -0.7993852 -6.789884 -3.696443 -6.420168 -7.065987 1.0839523 6.060976 15.683384 -2.6924844 -8.568626 -0.8932924 1.3102672 -1.3466501 4.753475 11.400455 4.192339 3.1609786 1.0237374 1.409695 1.7059319 0.014977559 1.4277189 5.0399323 -4.8678694 -0.7328214 3.4171553 0.33715487 -3.0295672 -0.6783338 -1.1366997 7.1359653 -1.1006451 -0.7409862 3.0046625 -0.05515932 3.0073173 -2.3825474 3.5326564 0.7586269 -2.2304735 4.6313705 -1.3723763 -2.2329893 7.562692 -3.1632714 2.4364574 2.3028297 3.3078947 3.7743473 -6.60917 5.4196405 0.639997 -9.795801 -2.927811 -1.9359919 -3.151048 -6.7877083 8.425525 6.3531775 5.6775885 -4.010069 -1.9359914 -1.0599351 8.839975 1.5136116 -3.0846868 -6.2357345 -5.3258724 8.628154 -3.4563217 0.57367367 -1.1054215 3.4368777 3.5156794 -1.4848318 3.0642729 0.5634915 -0.6468204 -4.7615786 0.23839562 4.377455 -8.672398 -5.0214524 -1.0728079 -0.5615458 4.5116396 -3.5473733 -3.8664584 1.2986501 3.1730642 -2.8753502 3.2405314 -7.795622 -7.279454 2.5471675 -5.041888 -2.91886 4.92074 3.861149 9.9019985 4.7058964 -0.35520488 6.1461287 -1.0266603 5.723336 -10.742765 8.211152 3.80119 -2.5423548 6.0173807 1.1169577 -0.8754004 -10.705255 3.264663 6.32174 0.3773487 0.15645024 -0.8979737 12.244526 8.948537 -1.3853587 0.6468892 -0.082171515 4.8389564 3.956373 -14.77672 -7.4074697 5.463594 -2.4271235 -3.2226188 -6.3623824 -1.7025765 -8.137734 4.221476 5.6228113 -4.79695 -1.0149394 5.392761 8.284295 -5.9799056 -5.8566003 5.4548216 -0.5300419 -4.527909 0.13297015 1.0727609 3.787777 8.953355 -4.675152 -1.2243485 -0.034162074 9.039137 -0.6838641 4.69017 -4.3472996 -0.18330434 3.8706486 5.0955467 -2.0853984 -0.17569 1.8510976 -1.2003865 -9.074583 -1.115578 1.0639706 -0.20075285 -8.89809 2.272844 -2.8060725 0.17297432 5.719111 6.2942505 5.598901 -4.041867 5.0807285 3.4770327 9.098837 -4.7536697 4.3362684 3.2475574 3.6635895 2.6588757 1.312617 4.80391 -2.205961 -0.84743893 4.914401 -4.7954197 5.025551 -0.8547944 -0.8382194 3.257418 3.4191494 -2.6825511 6.471047 -2.6049073 1.4003768 -4.968284 1.4740014 2.2325962 3.430055 3.521989 -7.425952 0.8302149 -4.179632 2.3755727 -0.11177954 1.8991933 0.87890446 4.059661 0.18163663 4.173577 0.8641829 -4.960389 1.0710038 -2.5620904 -1.6656623 -4.5097585 -4.6334605 -8.375479 -3.612964 0.55404943 -2.9612226 -1.2392781 -3.2389607 2.6673925 -1.2317266 3.1011076 -4.6500735 1.6258117 2.3148813 2.67139 0.42154822 0.59657156 -0.38258344 -0.8560962 5.6314187 -0.52835953 -0.33948028 -4.8454885 -2.6814153 -3.3921573 -6.7074957 -0.6032572 -5.666509 3.8039873 6.060909 1.187451 4.109799 -1.6419258 -1.9303931 -2.9111955 1.5810475 6.842922 -2.751108 1.1227968 -1.0164233 5.429733 0.24157113 -2.708774 -11.041989 6.5245605 -1.7777263 0.37563053 0.48798072 -0.120048866 -2.6432903 1.0202442 4.6285186 6.1417437 4.160234 1.4972737 2.820359 1.7585068 -3.4592633 -6.1674857 0.426917 1.768889 2.1902964 3.7765772	Retinoic acid is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraenoic acid substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a retinoid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a retinoate.
129626767	5.210961 8.805044 3.7924907 -8.932754 6.3158336 -9.048077 -3.9940195 8.399906 -6.042442 5.107915 11.731782 -11.380627 2.598505 -0.3473827 -1.7312615 -7.747661 -2.2347796 7.251568 -17.55814 0.8159249 -8.290217 -7.891755 -0.56528145 -15.157066 -7.2131405 9.861334 -1.0897247 14.118772 -9.19572 -11.412187 0.20925277 -8.357334 -3.2888863 8.138774 11.353948 9.051706 -5.953614 22.42649 -1.6796142 9.488663 -6.0431514 -9.771632 -3.2950587 -6.7567897 -16.76216 0.9681928 0.5326853 2.9091852 -0.551538 6.146222 13.583476 2.6139123 9.89596 5.5909395 10.455581 -11.033578 2.572501 -3.1533594 -3.2552037 -6.3646073 -1.5768968 -15.713799 4.2563553 17.538435 6.4556313 2.9843554 1.2248765 -3.7307348 8.438132 -3.1976304 -1.0252883 0.6718135 -9.599327 9.449613 -2.1695678 2.2605722 -7.6957483 8.606406 2.3955214 5.5952125 -8.681588 -2.7232766 -1.0853164 8.43839 2.1527185 -0.51593006 8.26401 7.326344 18.735956 -7.5966463 0.8858374 8.241554 9.2366 -2.0467308 -2.4583168 1.0506728 8.202804 -1.3090858 10.038131 9.732102 9.052878 6.8922405 -5.781386 -1.058944 -16.610533 5.101039 3.0159013 -3.9735649 5.7521462 16.875305 -9.113034 4.216761 -14.388481 -1.9641843 5.838852 5.678482 -2.9435117 4.6924233 8.613883 10.873683 18.282555 2.8388798 -12.372557 -0.73440844 6.143032 -27.422615 15.946407 19.139982 3.4491692 13.124336 16.191074 -9.620951 -8.36206 8.232653 11.962394 0.25535 7.5409307 4.8384867 21.852236 2.406346 -9.733673 1.9527411 -1.040694 6.3992276 19.53871 -22.168428 -3.8534832 18.617573 -13.017962 2.7197986 6.9109635 1.5222995 -14.689858 2.642143 -7.9402 7.378891 8.911626 17.698742 24.113707 -2.7096128 -15.240956 5.7623115 -11.209378 -11.555471 12.780389 -1.7829996 10.366964 15.024466 -9.469415 11.791385 11.46287 16.807142 -0.76983476 3.0329206 -3.674403 -1.8602726 25.196075 8.268094 -14.984093 -18.727413 2.4633336 3.0931642 -8.57894 -2.377408 10.609239 6.163317 -5.4887514 3.5678575 5.7109766 11.119713 6.9794817 21.919573 -2.1330884 -2.0497668 -1.105472 -0.41526413 2.4247792 10.32736 4.609712 2.7117171 -12.742029 -2.9460878 5.234439 6.2647014 5.333433 -6.290649 1.5187261 0.5371885 2.2304745 5.1345263 -7.694584 -2.9553785 5.085005 -11.567746 -2.6633055 1.6156363 -8.5096445 0.39055526 16.72541 -3.493492 -5.2491875 8.63043 -9.126397 6.167687 -25.258875 -0.18140326 -8.221077 0.6897331 -6.7865686 8.03866 4.423628 6.3686695 -8.26166 -10.210279 4.137115 2.0023246 18.7516 -1.0474635 -8.643188 0.5320275 -0.22545937 -1.4943475 5.9162626 -5.8460517 6.655373 2.6993883 2.996772 -1.821738 -3.5279732 9.415589 6.667739 2.0263355 0.1754349 0.28885448 2.2585745 -2.4049125 7.7734203 -11.18011 -8.553918 -6.956154 5.432349 -8.581938 -0.3164426 -8.897382 13.634066 -0.60008264 0.25308168 -8.8080635 10.71992 -5.64182 -7.5684137 -3.443425 6.88845 2.918315 6.2286854 16.99359 -5.292211 -9.943455 9.718227 -5.34715 -3.8336825 -3.932348 -7.0016656 -2.204707 12.654742 4.8980784 5.4812927 -4.8878784 7.718739 4.656143 15.051102 5.402128 10.541848 -3.7816515 8.800713 -12.664333 1.740241 3.4641674 6.8589506 9.600157	1-octadecanoyl-2-pentanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and pentanoyl respectively. It derives from an octadecanoic acid and a valeric acid.
70697880	-2.353108 0.41411832 -1.4380845 -1.7285724 -2.3572757 -5.918781 -4.366185 -1.2356397 -0.56393427 2.3031087 8.23822 -9.335046 -0.3989538 11.2929125 5.8581347 -1.9895154 4.957576 -0.6671785 -12.267483 5.0342636 -2.5050294 -7.475177 0.7012971 -2.4924219 -2.0447521 0.07696575 -1.5013947 11.43956 -0.43553546 -4.7649403 3.2144606 -4.273164 1.3952887 6.04941 4.1966085 4.2017407 -1.667727 3.7956312 0.13544345 -2.463642 -0.004026264 3.7603142 -0.20175058 -9.5256 1.0892348 -6.309206 4.0926266 -4.2058 3.3137896 6.113218 6.3031526 -3.5299563 5.7263927 4.3094516 0.27711943 3.4014418 -2.5128238 -2.1088855 -3.317348 -3.8087957 1.5770947 -4.8908563 -2.8164287 6.4470987 -1.2737849 -4.3783617 4.862218 3.1190834 1.1677778 2.549096 -1.0589774 0.09800553 -5.1472664 1.0880238 -0.7241659 -2.4039478 -5.545173 9.078611 5.198835 8.0253105 -1.98936 -3.1480303 -2.6167908 3.6102927 4.1261473 -4.4531617 -2.2084136 -4.640257 10.655501 -1.7725179 -1.9745415 -1.9104137 1.8202081 -0.46164274 2.8199775 5.342736 1.712936 2.5135226 -1.534645 -2.6082802 0.5278427 -8.333539 -4.595808 -3.2403927 1.056642 3.5761862 -0.11070268 -7.841685 0.6539541 3.9772806 -4.5681157 -2.4338143 -7.1665883 -0.31048286 5.242941 -0.73494405 2.3077784 0.6213508 2.0489404 4.3174496 4.7266717 0.15760447 -0.82776046 1.2318227 6.088467 -10.255411 8.945626 4.448108 -5.4551797 4.3373823 4.737557 0.2216702 -8.504348 3.9466186 7.3459473 3.7581282 -1.5409594 2.1712534 5.6400876 6.5439215 -4.8823166 -1.6594285 -5.1227326 2.26668 7.105236 -9.020143 -2.5788593 0.17058179 -3.880763 0.21669148 1.9490951 -2.61771 -11.764121 3.5503125 -1.4970572 1.6919819 4.996955 1.795617 4.272422 -6.314895 -6.0097675 0.78712237 -0.40457758 -4.8169117 5.983168 -2.3763275 8.306793 8.060032 -6.5078654 -2.2160077 2.6390014 7.5999103 3.1240716 0.4520714 0.696889 -3.0994565 3.8617353 4.4917502 -4.9022307 -2.1326177 3.2077644 0.72483873 -5.938567 -3.5255523 4.558573 -1.2961273 -9.540167 5.902552 1.8456521 4.166291 2.4064734 1.0301749 1.1640999 -1.8791884 -0.3910832 -2.3728373 4.953569 -1.8872576 1.5938594 0.5512228 0.32416177 -2.0498145 1.9525019 3.9061413 -0.6040174 0.22290179 0.54317653 -1.2208064 2.9599514 1.8651068 -3.4572873 2.8609998 -0.22710688 -3.832667 3.214271 0.2649192 -1.5687217 4.299246 0.97490525 -0.35545817 4.672876 -4.77477 -4.6947207 0.25930828 -6.0714817 -1.0704226 4.1621737 -0.23749109 1.1062843 0.2135368 5.4788823 9.094105 -0.56648636 -5.3186607 1.5216233 0.7480989 0.7044712 -1.0148606 -3.1207938 -5.373651 -0.7994276 0.26103228 -2.3115592 -0.48677027 -0.33518764 -1.213554 1.6841934 0.36349437 -4.5080967 -2.1410413 0.032259174 4.129386 3.9773436 -0.31928748 -2.163194 0.109576866 2.43358 -2.9223917 1.9660826 -3.664014 -2.061304 -4.6291842 -3.636455 2.9375503 -2.6211197 0.946097 -1.0522878 0.24981207 0.75193214 1.3043472 2.8104768 -5.5562377 0.4237917 7.136685 8.095372 -2.5055 3.4397159 4.7880573 2.14262 -2.3682296 -9.987131 -2.3248909 -6.462002 7.5163603 5.8694353 -1.2534857 1.1981449 1.8079567 5.2648673 -0.26914293 3.5169024 1.5256703 8.120653 -4.921015 -0.22649714 -6.7640734 0.1159448 -0.78323174 1.1283522 7.1450324	6-[1'-oxo-3'(R)-methoxy-butyl]-5,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran is a member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-methoxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aromatic ether, a member of chromenes and an aromatic ketone.
5460779	-0.42410976 1.1560981 -0.023609042 -2.1675465 -2.598538 -3.158661 0.13191369 -0.10619743 -1.469667 -0.09240053 2.3296537 -3.721077 0.023689155 0.15573378 -0.9177263 -0.53039753 -1.6257387 -0.5444952 -2.907847 1.2573894 -3.877306 -2.1985943 -1.297311 -2.364672 -1.6411145 0.75895655 0.4179482 1.762808 -0.33408323 -1.845261 0.6755394 -2.3419454 -0.56687933 2.9095714 2.8013728 1.9468623 -0.780264 0.8560564 -0.13644505 2.5188856 -0.98668057 -1.3758204 -1.3517374 -1.1769078 -2.2214227 0.45307356 1.1455413 0.8709812 -0.6104249 2.4013824 3.0732996 0.47946957 0.25280422 1.1885325 1.2323542 0.4366625 1.6071103 0.4445571 -0.55608755 -1.0704151 -0.39814034 -2.5454822 1.7600485 3.35591 -2.1780334 1.1429518 2.2047465 1.3595417 0.3048702 -0.40707463 -0.17156726 3.083961 -2.644737 -1.6271973 -1.2537715 -0.74370784 -2.3772347 0.78103554 0.061777115 3.5743787 -1.290236 -0.28208697 -0.6277472 2.9312913 1.1889411 -2.862316 0.06596461 1.3411683 2.1191955 0.93584514 -0.76334137 -0.90048754 -0.5011435 0.9577905 -1.6052665 2.7998734 -0.27137214 1.1418178 -1.9426297 -0.27434042 0.94640315 -0.4661859 -1.0449989 -0.90351665 -0.11610499 -1.3302212 -1.9566184 0.28831616 -1.2357546 0.773592 -0.6200949 -3.0928178 -2.0755584 0.3321832 0.6992681 -0.44414788 0.822793 1.860369 1.3580962 1.4868927 0.89036715 0.52373236 -1.6463656 -0.120147616 0.17977782 -2.16864 3.5811381 3.328603 -0.56420094 -0.957239 2.7841356 0.032248393 -2.6925404 0.48356682 1.0856149 0.071498245 -0.45089227 0.40255296 4.4217005 -0.81722283 -1.6551012 -0.46014327 -0.030944198 1.9899309 2.6294043 -3.4377577 -0.50187176 1.0392568 -0.49423027 0.1284229 -0.85673696 -0.45363206 -3.9125433 0.9483386 1.547395 -0.45034808 1.5823905 1.2188177 1.2069618 -0.59650093 -1.2948574 0.71570677 0.076812506 -2.4579914 -0.7034996 -1.7560352 2.739252 1.4361417 -1.5270998 0.6043423 -0.9993876 2.9114287 0.3979437 0.25001562 -0.74870956 -1.364281 3.311833 2.486447 -2.6010444 -4.240756 1.8914645 -0.32799292 -1.7739652 0.9380823 1.624327 0.47915974 -1.7286023 1.1140615 1.5384161 2.3934827 2.2468398 3.3184154 0.8318701 -2.2675302 -0.3513813 -0.5534171 0.9105724 1.1086444 1.1953735 0.13899204 -1.4385602 1.6160643 0.59793335 1.5332083 -0.7800643 -0.17606318 1.7342547 -0.0045818686 1.348972 0.8070087 0.9540685 -1.0010282 -0.9299379 0.4779632 0.68047714 1.026598 -1.5355599 0.29743373 1.8274492 0.18025954 -0.43564826 0.5436344 -1.1069946 0.5463459 -3.2471747 -0.011185914 -1.6210277 0.9791285 -2.3927903 2.7736607 0.41279584 2.7399883 -1.9747372 -0.8856937 2.5602865 -0.7650136 0.75902593 -0.08289219 -0.42783016 0.09584487 -0.50998247 1.4291363 0.44782794 -0.08710861 0.24067752 -1.2843072 -1.89368 0.23050353 -2.6766481 0.06970594 2.2024136 0.82977605 -0.30261344 1.772425 -0.39331138 -0.15648322 1.0994924 -1.264495 1.1723132 1.2863584 0.17012386 -0.68453556 -0.31836808 0.24057263 0.38834372 1.3817728 2.2217536 -0.052043006 2.3381975 -1.0254872 -0.3330506 -0.95019215 -0.2068654 1.3029985 3.0144782 -0.71072084 0.6380314 0.4252689 -1.4726063 -1.6136303 -1.8892554 0.40867415 -0.9052598 1.3610842 2.763905 -0.071581565 -1.243148 0.87200993 1.6118718 0.10572098 3.711368 -0.26594776 1.9244726 -3.8672547 -1.864851 -3.130911 -1.8155736 -0.3914553 1.6711836 0.62321293	D-valinium is the D-enantiomer of valinium. It has a role as a plant metabolite. It is a conjugate acid of a D-valine. It is an enantiomer of a L-valinium.
15938962	6.325059 22.46351 -1.6475682 -3.2667034 9.659796 -18.818354 -7.2385907 15.166489 10.524238 9.539196 9.484995 -15.484505 -2.4309402 23.915064 8.149014 -7.0715046 5.781931 -0.30451703 -31.191208 12.607203 -12.693251 -12.488249 -20.188057 -6.883015 -14.8068905 3.8276927 -5.651052 14.478868 -3.3482068 -12.690854 2.4975789 5.9257603 6.313198 9.602156 19.423487 3.5433357 3.8194509 13.16525 1.642985 -9.677791 -10.171826 4.5191054 -4.33453 -8.014067 -15.276049 1.2982974 10.556945 -2.929559 2.6248558 3.4081733 15.514907 -6.645188 10.480781 9.345023 11.917544 -5.911148 -2.630138 -7.232927 -11.659123 -12.252127 1.6186581 -8.124366 8.395159 10.9538355 -7.442105 1.2042234 -1.6881374 1.1794913 2.098644 3.6560483 2.8204517 4.747578 -19.472467 0.95674384 -2.0806224 3.6527767 -18.822906 13.855142 8.010201 8.915429 -1.2048603 -8.185283 3.4966319 5.361664 -5.727545 4.2310424 15.132636 3.4709337 14.19944 -11.500384 -9.61131 -5.8492746 6.7678103 -3.1784046 -6.8177295 0.8367193 12.529421 -1.9309906 3.7914214 -0.05890128 8.093197 -0.43164837 -14.82613 -0.9974683 2.6682909 -1.596642 8.742678 -3.4871001 7.185149 14.80938 -12.527252 -1.3370144 -9.842084 -7.259166 18.916245 -3.1805866 3.120033 -0.021926925 13.680039 13.024487 18.598341 -3.3811295 -27.535309 2.613646 13.4957695 -21.42769 30.37791 9.199705 -2.1221035 18.169464 9.152991 3.9222908 -19.125536 15.055854 31.190948 3.2967796 10.303999 -1.8010281 22.048279 19.793125 -1.768319 -1.7253858 2.2473419 11.354454 22.571909 -15.534265 -6.285576 24.961367 -26.33303 4.8817883 19.192211 0.23795094 -29.474634 -0.10557635 -6.6070056 4.6961594 19.905602 17.88784 18.14421 -14.084982 -5.3514113 0.6772294 -25.250319 -6.2249165 7.583858 -13.912971 30.293789 8.921655 -5.0155926 -2.0564375 8.142154 3.210082 17.336336 -8.144761 1.2369871 -5.4550586 15.554696 2.234801 6.7487116 3.0192118 -2.0152671 -0.7158236 -2.5857735 -10.973018 15.346161 -3.1422215 -1.5564197 -2.0189848 -0.51212466 -7.946027 22.501503 7.268965 0.8125402 -2.7860696 -7.1223583 1.9311442 -4.3512163 -8.980357 -4.4246664 -4.0166097 -1.2936568 -11.89158 12.187269 14.217375 6.083169 7.0632634 -0.18848687 -8.727723 14.807486 12.617767 3.2703407 9.078947 1.5569624 11.890099 -1.4649353 12.016377 2.4544003 13.959105 7.824062 -4.9620714 -2.7404587 -22.628284 -9.328874 3.6489768 -12.626396 -12.799603 -0.8358168 -8.491765 6.7758 -9.656246 -0.961786 12.897259 0.009410292 -4.365532 -2.8066306 0.8541219 12.861697 -4.0199585 -0.93037045 -3.8199873 4.193084 -10.218322 -6.6347504 -3.6762218 10.140896 -1.6323361 3.942402 -5.5272713 0.9381546 -2.821159 6.5314865 8.833828 9.513784 0.46631247 1.0333357 10.363085 -0.102994174 -20.48272 -6.195321 -8.384539 -5.9620748 -6.176632 -6.12783 4.46353 3.6525428 -3.5053275 2.1399794 4.411754 -0.4977976 1.9615926 -0.61728424 10.060891 12.186789 -4.55716 22.166912 1.5184677 4.559997 -9.996544 -1.7419089 3.922179 6.1324043 -11.224636 -7.5910487 1.0906478 7.4700003 -15.728536 3.1018815 -7.393172 3.6561973 -7.961262 6.4096017 -3.2322059 11.326178 -7.797062 3.8769674 -13.162695 -6.139556 8.849626 1.3429563 4.862141	Adenosine thiamine triphosphate is an adenosine 5'-phosphate obtained by formal condensation of the hydroxy group of thiamine with the triphosphate group of ATP. It derives from an ATP and a thiamine(1+). It is a conjugate acid of an adenosine thiamine triphosphate(2-).
5280876	5.860776 8.213924 1.1229477 -7.006422 -2.282716 -6.9739404 -5.6885056 4.405098 -8.960308 6.7355103 10.5891 -7.4802146 5.7165213 1.6083643 1.611146 -5.9067245 5.6137915 4.1690683 -12.98303 4.2517138 -3.0705762 -5.9948034 -1.3530108 -10.458458 -6.077268 4.3341928 6.403716 11.861916 -6.3451443 -7.6633706 -1.5951731 -3.7660728 -2.7872517 6.0300694 12.251085 7.901709 0.084496155 6.857771 0.53583753 5.8314047 0.74876237 -4.9125075 -0.09640975 -0.58230704 -7.7000074 4.352303 -1.141134 0.93814063 -3.1395984 1.6499207 7.176086 5.2942696 3.8400946 5.7792754 0.67411435 -3.8754659 -2.2160788 0.77911687 2.4888115 -4.60046 0.7321318 -7.4253664 -0.2735845 9.571463 1.6536608 1.665822 2.7643106 0.16967237 5.080397 -7.2711506 6.2628136 0.09077045 -6.71427 1.2663434 -2.583736 1.0116847 -6.171534 6.794526 3.320783 4.843177 -5.085297 -0.4735254 1.3204706 9.805281 1.9664025 -2.6356804 -3.9779367 -0.5387633 9.774416 -4.8449345 3.0374672 3.5804687 6.588209 -0.07467578 -1.3482442 1.1367685 -1.0128709 -1.1020646 -1.3348325 2.8730295 4.526065 0.4227901 -6.038069 -3.0883489 -5.1701074 5.599903 -2.8217027 1.2017825 3.3167894 5.766853 -4.51225 0.013125792 -10.980967 -5.0496216 -0.9552592 -0.33392406 -5.856811 7.873469 5.0178323 9.96498 10.80443 -0.24441622 2.5930476 0.66311496 6.4981165 -14.682437 8.698648 10.515892 -4.011134 6.37428 9.089051 -4.6482153 -5.2876263 3.2983775 7.1518393 -5.292323 1.7492872 0.29768246 13.248637 3.3763285 -1.9183998 1.2012177 2.498776 5.7585006 8.343266 -15.2205715 -4.931638 7.3686805 -5.4228716 -1.3525866 -1.8763399 -2.1168377 -8.816105 3.2704341 0.6827018 -1.3427609 0.43491715 8.444612 12.908879 -2.0884693 -11.219453 6.965948 0.37385798 -5.2639523 7.793476 -0.46729615 4.762115 10.101553 -3.875074 4.1456065 -0.89571774 10.354994 -0.8190968 3.4301124 -3.2275114 2.790408 12.306785 4.3742065 -6.3221273 -6.5909824 3.917754 0.17002812 -8.829579 -0.26444376 5.9200683 3.813775 -6.2033916 -1.249378 2.0812166 6.2375627 4.1205964 11.149716 1.8090974 -3.574674 3.6148577 5.798913 7.8536806 2.6825635 6.042182 1.7611912 -0.28082493 1.6344805 1.3792186 0.5239434 1.1727008 -5.0043845 2.139455 -4.592095 4.9546814 -1.6590823 -1.1518031 3.194714 7.071528 -7.4941688 5.353816 -3.8716142 -1.449004 -6.60284 6.3711767 -3.0138106 -2.2995255 9.490871 -5.8931985 4.434008 -13.523579 4.6945033 -6.5161443 1.3651552 -3.7846653 5.7518435 3.3650932 2.627816 -0.54928887 -4.362387 2.4125729 -2.7206705 5.3704214 -4.4309797 -6.3355694 -7.577388 -3.8794963 -1.6994786 1.2312045 -3.9736996 1.0592847 4.5220695 -2.9006 -0.21921094 -4.889275 7.5378423 7.5468116 1.931289 -0.5738992 2.1038575 1.4072751 -5.495626 9.617919 -1.8155805 -7.2526855 -5.575618 4.2758436 -6.9101667 -3.739523 -3.9061484 1.3337263 4.096835 8.805966 -2.7769463 7.183325 -2.9727547 -3.9455953 -2.5402603 1.6227746 2.8195105 -0.48320615 9.724894 -1.4223927 2.297756 4.872112 -4.1827517 -8.729056 6.523084 -3.0572774 1.8066585 6.249462 4.971999 1.1405977 -1.3488313 7.1517096 6.500342 6.5682755 2.0438583 3.308381 -1.1144274 0.9205421 -2.6548512 1.7187986 2.0554924 4.1908803 3.5665588	12-dehydro-leukotriene B4 is a long-chain fatty acid consisting of leukotriene B4 having a 12-keto group in place of the 12-hydroxy group. It is an oxo fatty acid, a long-chain fatty acid, a leukotriene and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid and a leukotriene B4. It is a conjugate acid of a 12-dehydro-leukotriene B4(1-).
44146649	-0.6412106 2.5936575 -2.5159597 0.5275771 -2.6002963 -3.4026532 -1.4658484 0.93226564 -0.18625563 1.9079046 1.834201 -2.1736386 0.269211 1.5266178 1.1041534 -1.012994 0.88850534 -0.3488042 -5.2729425 2.4586675 -3.3559928 -4.2811275 -1.9939381 -0.879158 -1.7547257 0.31361836 -0.48982203 2.4160507 0.8136072 -3.2294514 -0.94219875 -2.4520853 2.4437537 3.748465 1.9622079 1.8333416 0.7002321 1.4982126 1.0113113 1.0896845 -2.0520725 0.70601547 2.3329895 -2.207979 -1.3280425 -1.3791721 1.3771055 -1.471249 -1.5863628 1.7846746 3.7019649 0.32739887 2.6078026 1.5120356 1.6905384 2.290252 -0.8370433 -1.103313 -0.47090533 -0.749149 1.4754242 -1.4070345 -0.16916142 2.3580818 -2.2644062 1.7824957 2.706944 2.236674 0.78468925 -0.021622755 0.5958234 2.7536173 -1.5695261 -0.40312842 0.005971752 -1.423686 -0.6448844 2.8913329 0.82816553 3.2232032 -1.1569607 -1.6051986 1.3118793 2.0103488 1.5059116 -3.6881921 -0.2033608 0.16117601 3.5801997 -0.5875107 0.55634356 -0.93657124 0.07459008 1.0277791 -1.5371723 1.7228477 0.044417813 -0.49715054 -2.8102474 -1.2898562 0.5012745 -1.4009299 -3.1795921 -1.7489264 1.7766323 -0.084447965 -0.28627592 -0.5952572 -1.5911461 1.1009133 -1.2941631 -1.9002522 -0.986567 -0.23352435 1.0514381 0.04265531 0.058306918 0.60951185 1.8313652 1.5412672 0.40458506 -0.9521441 -3.04361 -1.4975743 1.517995 -3.145675 4.031941 2.792896 -1.3412584 1.28266 3.3633811 0.95222795 -3.6280568 2.2148125 4.5172653 1.5726361 0.811214 0.41858172 2.6641302 0.97840905 0.7878759 0.17611134 0.29992288 2.3338509 4.3493686 -2.8978193 -2.2036557 1.8991127 -0.9562842 -0.65020704 1.4508262 -2.4020169 -3.9716916 1.1623082 -0.0062932386 0.12832317 4.409547 0.846637 -0.06766133 -1.148386 -1.8200011 0.34619236 -1.5688549 -1.3589865 0.6715053 -3.0236018 6.4826574 2.137864 -4.0880957 -0.7939525 -0.8134699 1.7045671 2.3867624 -0.18596675 0.7953757 -1.621482 2.4135244 0.47272652 -1.16795 -0.22251329 1.5175067 0.4988255 -3.7393088 -0.60757214 1.6576779 1.1464226 -3.6096878 1.6895012 1.2563065 0.54978865 2.8140113 1.851532 1.1916709 -0.4626186 -0.6181193 0.04076019 3.5825863 0.36658165 0.34737146 0.55785525 -1.3533909 -2.545807 0.66028816 2.9364605 0.2903747 0.47986007 1.1540107 -2.1933374 1.2729299 1.1543827 0.0051392615 1.7134811 1.4010044 -1.4797138 2.6474254 0.01148089 -2.733593 -0.2224271 0.73566616 -0.35605434 1.3894199 -2.5595264 -1.9656283 0.95481825 -2.9511113 -1.243394 -1.0329378 -0.6751724 -0.132203 0.68361133 2.2644305 3.3473988 1.3713661 -0.51440626 0.27185312 -0.071637414 1.5670112 0.20720017 -1.8241723 -1.6851819 -1.5391442 -2.3071716 -2.9381914 1.5963628 -1.0253278 -2.9037495 0.89614695 -0.6060671 -5.0169477 -3.001353 2.7463846 2.1044621 0.044843286 2.0573268 0.025488943 0.628845 2.4978352 -1.2101935 -0.13043195 -0.63533944 -1.1106504 -0.8770664 -1.0336243 0.40895218 -2.2762752 -1.4911791 1.671037 -1.8223333 1.6885338 0.09985182 0.17224509 -0.2803694 -0.27814332 1.6337702 4.1680427 -1.0222406 0.38230318 0.99044704 -0.66540325 -0.9720975 -3.6918926 -1.0461451 -0.16278411 3.0576813 3.395341 -1.0670978 -2.323569 1.0844485 1.5076879 1.045481 1.4785562 -0.77490216 3.4705906 -2.1798139 0.657102 -2.503965 2.0579417 -0.922887 0.19284984 1.8880494	5-chloromuconolactone is a 5-oxo-2-furylacetic acid that is muconolactone substituted at position 5 by a chloro group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo-2-furylacetic acid and a chlorocarboxylic acid. It derives from a 5-oxo-2,5-dihydro-2-furylacetic acid. It is a conjugate acid of a 5-chloromuconolactone(1-).
46926324	1.7935605 12.719058 2.9916172 0.9482082 2.701845 -20.784086 1.1069821 6.9864945 12.772631 3.238092 4.4336042 -7.9559755 -6.9264574 12.364929 2.9971771 -4.882733 3.877465 -2.617213 -23.893818 11.8190565 -10.251574 -13.319754 -12.471843 -5.315522 -10.573129 1.2314943 -0.70159835 7.979544 -2.0511866 -8.424287 -0.7191336 -1.6579695 3.7445474 8.201185 16.807539 2.0507698 0.65015244 8.692214 -0.51249945 -1.7791096 -9.744543 4.8841314 -1.6107153 -3.694196 -7.4143276 1.4129909 3.3779519 3.3995383 -0.9721348 9.386617 13.43284 -3.5768893 8.142702 3.6733866 12.605601 -4.1352253 -3.778849 -0.249097 -8.171132 -3.162056 3.3587532 -5.106554 2.8592353 5.695102 -4.425777 1.292958 3.548686 4.1371765 3.271874 -6.130494 2.6273146 5.768781 -10.2722025 5.1183286 -0.36654314 -3.1152406 -15.661658 10.657467 1.0448327 3.885248 -4.9297833 -10.0912 -1.8694751 1.4224834 -0.13252051 -1.3406299 12.367418 5.8583903 8.240055 -5.8252215 -1.7388116 -1.806047 2.3931007 1.4628766 -5.5148525 -1.6084352 10.629686 0.20169203 2.2820556 -2.0127716 6.375939 3.2997744 -13.963686 -1.297142 5.835921 0.49528736 3.1100926 -1.6631097 3.1553218 9.316334 -9.580091 -1.0088568 0.13330212 -1.8855951 15.847054 -3.7769198 -2.5418873 -1.1132407 11.581288 7.3588524 12.57662 -0.224844 -18.646622 -2.8642287 7.762323 -18.331345 18.200445 10.558544 -4.636243 12.284551 3.652793 3.2953904 -13.216687 13.541205 22.960241 3.8554153 10.671055 -0.414709 14.660559 14.51245 -1.8932178 -2.4628828 3.2062287 6.406971 23.38671 -6.580544 -3.9646113 19.223497 -12.811226 1.6742622 12.271124 3.7697458 -17.586622 -1.0767971 -0.4307609 6.233702 16.580956 11.295595 15.190382 -6.393356 -11.910196 2.0399437 -15.036289 -3.3406208 6.1615815 -8.072007 26.539364 6.3487716 -12.360772 -1.7569635 8.0670185 9.515195 9.375575 -6.0546594 -1.821873 -2.409397 14.890114 7.7464356 4.4530897 2.6530638 -6.8640046 2.180956 -8.748182 -2.1539617 3.636396 -5.0770407 2.0582447 -5.690262 1.9505627 -4.5093765 9.3997135 6.9075804 3.1694396 2.7521768 -4.4826975 6.7640424 3.4643855 -2.61685 -4.313725 0.45311326 -4.3413467 -6.2410855 6.7501864 13.248983 8.028702 4.172273 -0.5916649 -2.6215968 5.196719 10.13 3.1474624 -1.1626682 -6.3830457 1.374821 -4.555035 5.973867 -0.83254325 3.7838154 6.985424 -5.1391973 -4.2504644 -8.624583 -3.4886858 4.951254 -5.746067 -10.848624 -7.137593 -2.378985 3.4033976 -1.9613469 0.3599457 6.166653 2.5114264 2.126205 -3.8540068 -2.166928 12.474213 -1.8285384 -8.383074 -5.2389956 0.9000338 -5.544115 -4.536742 -3.6951048 9.496808 0.17194685 2.8434913 -4.6762524 -1.345485 -1.7941388 6.516286 5.2114654 -0.7472 2.9824526 4.0499845 10.109873 -0.63997865 -15.039225 -6.4087634 1.3714439 -4.7606096 -3.882973 0.31592658 -0.11772675 1.9557053 -5.264551 4.030842 2.4598336 5.4881377 -1.7291149 1.9190894 3.2683718 4.398592 -2.5531592 16.212069 12.192217 2.2324452 -9.48936 3.1999402 5.423121 3.1724048 -8.165375 -5.464035 0.06578612 9.01561 -9.623436 -4.0148277 -7.568431 9.021271 1.2616608 3.7504382 -3.418645 16.06483 -4.99785 4.6365495 -10.236335 -5.3749337 -0.7404347 5.273179 6.4941106	UDP-beta-L-arabinofuranose(2-) is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinofuranose. It is a conjugate base of an UDP-beta-L-arabinofuranose.
159324	-5.439297 7.8401637 -4.308204 -3.7829292 2.1575785 -9.877847 -14.766857 5.74503 -4.8034244 1.545668 8.966419 -11.717999 1.5114181 15.383362 4.3966327 -1.8876438 5.8662124 2.553917 -16.77029 7.6495028 -10.484126 -0.5978483 -0.024728462 -9.550527 -0.44887754 -1.2785441 -3.9823775 11.920016 -4.081448 -8.555306 -2.3230727 -1.9826156 9.265679 6.938261 -0.55513877 6.0894775 7.701876 0.623607 0.8982815 -2.2302537 -4.4497304 2.5596209 3.9801688 -7.8005257 -5.6313605 -3.886739 14.411595 -8.584452 1.0917332 0.9753308 9.056344 -0.50260764 7.556322 3.2854753 -4.390298 0.7109418 -6.7956343 -9.501401 -10.647814 -2.418312 -1.3598727 0.9421786 -0.07254678 4.164407 -2.505053 3.029578 -1.2804594 2.4726875 -2.687883 5.8851542 0.21516973 4.66958 -1.3186818 0.5972074 -3.6141098 -1.18177 -4.355657 9.157135 12.764206 12.016226 5.870591 -4.3898196 2.8463235 1.0683506 -3.2122846 -1.3183509 4.7850575 -1.2715735 13.425244 -4.686725 -4.738449 -13.149012 0.8746375 0.7373687 1.7881732 4.323986 -1.7800866 1.6128575 -10.948649 1.7518774 -4.1488223 -3.8476324 -7.572193 -1.6638156 4.690044 1.2291987 3.0150726 -5.0586376 0.42580283 6.84293 -3.5021408 -8.476232 -6.1230035 -7.004931 10.308795 -5.63821 6.958204 3.007035 3.3895488 7.971118 2.0354998 -6.627659 -8.28766 -0.19635186 10.404546 -7.459336 8.640429 9.627809 2.3520832 3.107487 7.342106 -0.7841972 -13.612302 4.1503115 12.682484 7.4086003 -3.0188584 -6.3559237 2.2548044 7.721075 -1.2168169 0.25603777 2.6401272 4.750675 15.061459 -12.175953 -5.383795 5.425591 -11.585594 1.4897289 16.164618 -9.018547 -18.36191 2.201695 -3.7029164 -0.17231071 5.3553987 0.93804824 0.030353233 -10.461027 1.3513963 -1.8386084 -12.022605 -3.9809403 6.717914 -9.195905 19.488138 6.7529745 -5.301839 -6.338275 -2.703674 -2.8059337 14.059713 -3.0529082 8.714722 -9.058876 5.1150866 -2.610623 -7.979037 2.395581 12.62848 -1.2380908 -5.953347 -5.8905983 10.017448 -1.5878553 -12.834217 7.5634646 -4.61068 -0.12405791 18.015335 -4.2419295 -1.0267937 -4.086801 -6.233705 -2.9422596 2.361787 -5.513311 -2.7744236 -1.6072677 8.018867 -15.959296 3.016515 0.10604764 0.90819585 6.2739725 0.70050293 -6.0652494 12.002975 3.3838744 -1.7812837 13.627287 4.676221 7.954208 8.136975 4.6824307 -3.8381348 7.0631247 -4.167049 -3.3853033 8.266441 -21.197374 -11.800953 -8.401645 -11.176999 1.1821678 9.558962 -9.927453 3.8466034 -7.4517846 3.2336004 16.378513 5.476373 -3.2428384 -3.9942238 1.2775948 -1.3030974 2.2444065 2.2596152 1.908589 1.1122563 -12.469765 -7.51704 2.8135633 -2.5180225 -3.655522 9.423802 1.699945 -10.651038 1.6247312 4.954885 11.730545 10.923146 -2.7388358 -9.958478 0.81332445 6.0629215 -5.736633 1.054977 -11.804894 -1.7112432 -1.2107965 -11.390803 7.039093 -11.993565 -3.2176533 -4.271427 1.622426 0.72647816 8.288193 5.0800185 -5.5959587 1.431478 14.427452 19.33425 -10.432825 5.4531946 9.794581 -4.7858615 -2.335371 -12.462447 -12.102451 -9.976467 11.497563 3.8477356 -3.1183667 5.137333 -2.9938872 4.18054 -0.91682637 2.4961097 4.46199 10.67671 -8.758248 5.0524945 -5.0837913 1.5617596 6.0924053 0.15064743 3.9206936	Tipifarnib is a quinolone that is 1-methylquinolin-2-one which carries a 3-chlorophenyl and an amino(4-chlorophenyl)(1-methyl-imidazol-5-yl)methyl groups at the 4 and 6 positions, respectively (the R-isomer). It has a role as an antineoplastic agent, an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and an apoptosis inducer. It is a quinolone, a member of monochlorobenzenes, a member of imidazoles and a primary amino compound.
46926151	3.2433748 10.618932 -5.554595 -20.820118 -8.839179 -9.488515 -6.5313306 13.936068 -7.759906 20.259945 18.01087 -13.19884 15.821805 9.1806135 9.35633 -17.671871 12.201833 3.0923796 -32.7202 -12.366458 -0.032906294 -14.555506 -12.988837 -22.944546 -12.15748 -2.0796256 6.684539 40.82075 -13.418374 -16.189957 -4.859221 0.4888141 7.3055263 6.2367673 25.825562 12.156149 0.028296635 14.032989 0.28202844 -1.0206941 12.327432 -7.587309 -1.7398596 -19.765509 -23.38473 9.505219 1.3461632 4.183474 -3.4795253 11.009341 20.2961 -9.600017 21.790722 22.965292 16.07515 -9.072 -8.601812 -7.4972415 -5.154103 -18.722404 13.195464 -17.06885 4.6626573 30.189154 -10.583195 9.940324 6.665214 -9.456237 22.328384 -0.06290068 12.655916 11.880672 -31.070148 7.817206 -7.113919 3.04384 -18.18765 8.0114355 10.408048 -11.77239 -15.2210045 -0.32806286 -7.6003914 10.238268 3.0873256 0.30588585 6.418085 -5.2360587 18.656536 -7.2441454 -3.8562524 8.741617 25.007769 2.7868714 -1.9734577 -0.9734405 17.517828 -0.91243935 12.187232 -3.5811627 10.85168 0.75745344 -20.053688 -11.505823 -13.207433 10.661108 -1.4515257 -4.55117 16.304426 14.389257 -11.475729 5.716393 -27.923647 -3.7713358 -5.916722 -9.879644 -12.22882 7.7024765 15.023802 29.873606 24.429518 4.5219803 16.175491 11.301162 4.933005 -39.19826 24.259184 24.467968 -4.8801184 24.100597 16.03063 -4.631845 -24.624374 16.448387 26.075483 -6.7082024 1.0025305 8.889365 47.382275 23.618433 -17.204662 0.8791362 -3.9143949 18.772219 17.417633 -59.023228 -7.248398 12.418276 -37.174015 6.5074477 -11.214837 -0.6883523 -40.721046 16.189604 9.251034 -2.977872 17.803331 33.283855 42.173134 -16.748219 -36.63516 10.274777 -10.649014 -22.44254 8.268042 -3.7300513 7.5978775 25.357735 -19.232407 5.8573065 12.34751 27.385279 -1.552657 8.785858 -16.010256 -9.414917 32.86699 22.10532 -12.612651 -14.394363 -0.6562098 0.62050587 -19.481472 -2.4252536 23.61745 8.548175 -10.059805 0.39501846 1.1577426 4.953343 2.3194382 34.46911 12.405042 -11.140005 2.5882256 6.1440864 19.214602 1.3604021 3.2510662 11.330503 -5.765561 0.41147178 15.135632 14.5595665 -1.2830532 -5.3177805 6.164563 -9.299332 8.944842 4.45549 -15.291344 9.7838745 0.76098406 -23.271702 10.572591 -6.261917 6.560429 -1.1828476 24.351486 -5.128698 -3.1668983 22.757895 -18.098959 12.982233 -32.27426 13.489986 -11.023906 7.5783353 -1.628724 6.7698636 3.3937778 7.4590964 -12.299353 -14.842968 7.4533734 3.0441551 12.240511 -15.535454 -12.433111 -21.304619 -3.885327 10.621937 0.8061554 -10.506625 -3.1169884 8.790644 -1.8827775 -1.4558369 -7.981614 21.496048 8.731812 -2.3397954 2.0089147 3.6503484 5.0173883 -6.6461334 13.186409 -18.184288 -8.931401 -6.4573374 -5.20543 -27.220829 -11.515025 -0.091241434 3.7156162 16.400755 11.799852 7.379471 11.473815 -8.3575535 -12.677138 -4.944124 12.827374 4.6032023 3.052146 21.450035 -3.110097 -1.4118369 10.994341 0.1943706 -24.073559 22.649105 -18.454084 -5.7019243 16.708939 -5.96525 -2.351292 -5.8175645 26.753033 18.595802 21.336044 6.80942 13.713742 5.8606596 -0.8133059 -15.467143 3.878962 13.074931 8.646013 7.0266137	Tri-trans,poly-cis-undecaprenyl diphosphate is a tridecaprenyl diphosphate having three (E)- and seven (Z)-double bonds. It is a conjugate acid of a tri-trans,poly-cis-undecaprenyl diphosphate(3-).
43	-0.6871593 2.297378 -1.1637349 -1.8513336 -1.5345896 -4.1331615 0.5043206 2.1780534 -0.7249297 0.86307293 0.33132324 -3.5678413 0.07833621 -0.56179786 -0.6809748 -1.4038098 0.7863948 -0.3752848 -4.4011607 2.2987213 -2.4560041 -3.665833 -1.0638121 -3.7551925 -1.3848857 1.0388521 1.5597839 1.821622 -1.8606957 -2.957259 -1.0034091 -1.5854968 1.0579271 3.4742994 1.375723 2.9688232 -0.5338141 2.8649664 -0.020725055 3.9489589 -1.9030143 0.4741446 -0.051733345 -0.7685355 -3.8463717 0.92693114 -0.30199224 1.2852433 -1.4213442 2.7182956 1.9785737 1.307301 0.95478046 2.8031278 2.0335913 0.47762948 0.43077108 0.5717726 0.471691 -1.1802348 0.006030768 -3.196467 2.1386561 3.1813476 -1.9068092 1.190836 2.1566322 0.30033427 0.862051 0.26564592 1.9768147 2.5672522 -2.2927554 0.3912416 -1.3845956 -1.4017762 -1.9814377 0.7710274 0.6993321 1.690952 -2.2957573 -2.4840598 -0.27304688 1.7039068 1.3917489 -2.3406978 -0.66584593 2.3998847 2.7632585 -0.23498374 -0.1568074 0.14375365 0.42753395 1.8533616 0.20107047 1.1186402 0.24764657 -1.0734408 -1.7152977 -0.042509735 1.3540869 0.18197197 -2.7355034 -2.9099703 -0.9536931 0.010144345 -2.7861266 1.1177505 -0.18845595 1.5441602 -1.3426571 -0.9739583 -2.258384 -0.19203056 -0.30063513 -1.0426493 0.4952361 2.2178407 0.8952826 2.9535387 1.1961962 1.143634 -2.4379027 -1.1807219 0.18906939 -1.7211971 3.0157635 3.8642879 -1.6993489 0.274517 2.8978188 0.7392024 -2.707826 1.2069869 3.3340192 0.03683105 -0.5869198 0.26651287 6.8856096 0.02848193 -1.4183062 0.17541444 0.092944875 3.1633143 4.3844247 -5.476601 -1.8137729 1.8226268 -1.4860499 1.3273474 0.48905724 -0.9513348 -4.074378 1.0261891 0.6945075 0.87137216 4.341048 2.7317634 3.7317286 -0.38762218 -4.6361003 0.9116642 -0.6985562 -1.9925706 0.42085826 -2.000698 5.0570884 1.5712883 -2.2915862 0.8478749 0.24731365 2.7780652 1.5331258 0.3178603 -0.76733714 -0.42455196 5.585844 3.6868665 -3.0716703 -3.828488 1.8925484 -1.9645531 -4.1159325 1.7724066 2.9926994 1.7166852 -2.0940096 0.07423636 1.5856361 2.2410786 3.3885787 3.5626855 0.9957425 -1.7172116 -0.7624645 0.85425216 2.1232257 1.8374674 0.64655507 -1.265441 -2.8715093 0.55443245 1.0119783 2.2430632 -0.4947116 -1.3087031 1.0885179 0.6211624 2.110699 1.8997959 1.4146005 0.6602455 0.073378965 -1.3782469 2.5842135 -0.31051424 -3.6553497 -1.661197 3.5188115 -0.80353236 -1.1218741 2.4268389 -2.3623374 3.0291293 -4.6651316 0.09744683 -1.7050477 3.2346187 -2.2244606 1.8352641 0.81103575 1.3229383 -2.1708965 -1.2439599 0.7122376 -0.066553734 2.2108502 -0.024173543 -2.315791 -1.0526017 -0.31854644 0.34068808 -0.48763078 0.31941566 1.7422512 -2.1307101 -0.45241976 -0.75932586 -2.2856212 0.24049106 3.5341036 0.874888 -1.6444466 1.8408895 -0.7955567 -0.7134239 3.067498 -1.8536206 -0.48292232 -0.2479819 0.53343534 -3.1583133 -0.31971255 -0.6800846 -0.33716506 0.8157048 2.2420883 -0.9344959 2.120892 -2.6582916 -0.53635895 0.5038313 1.3181603 2.131166 2.6044192 2.03802 -1.6460663 -1.2369232 -0.95653075 -0.91099364 -2.7863855 0.7646632 1.2821362 -0.08605139 2.914657 -0.94186276 -0.15589142 -0.12598242 2.7351294 0.6357219 3.9958315 -1.6293609 3.00072 -2.0273442 -1.0423428 -3.493509 0.39608112 -0.70970184 3.5800743 1.7934517	2-hydroxyglutaric acid is a 2-hydroxydicarboxylic acid that is glutaric acid in which one hydrogen alpha- to a carboxylic acid group is substituted by a hydroxy group. It has a role as a metabolite and a mouse metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-hydroxyglutarate(1-) and a 2-hydroxyglutarate.
13908	-1.8411312 4.37328 -2.7961724 -0.12140528 -0.16265528 -3.6053207 -4.339494 1.183689 -4.1358867 1.1041489 2.8815897 -1.408944 1.8614439 3.2041738 1.9921774 -1.9711308 1.4420661 2.286741 -5.00389 2.2480593 -3.1766145 0.17694959 0.46475935 -3.3774507 0.5492635 -1.3142879 -2.2449288 2.715014 -1.9974728 -3.5036254 -3.253324 -0.34963322 2.1133747 2.082351 -1.1617496 3.4340086 1.630921 0.35676238 0.5342699 -0.08736183 -0.9847437 0.8459597 2.922057 -2.955095 -1.9743153 -2.4002316 6.476979 -3.393441 -2.1023247 -0.77311516 6.1998825 0.82329494 2.9197152 2.727449 -3.4736562 0.7308657 -4.1430984 -4.2811704 -3.8900073 0.1235479 -0.21804616 1.0955633 -1.0070891 1.5701915 -1.6417135 3.1315777 -1.3430882 0.31173044 -2.3156626 4.1199555 0.03526506 3.5965374 -0.9957305 -0.5524683 -0.70967233 -1.59893 -3.3218098 4.844833 5.9801364 6.490825 3.437352 -2.137113 2.253742 1.9922073 -3.2109618 -1.3382242 2.2340493 -2.946534 6.503391 -1.1055815 -0.3319664 -6.1714573 -1.8117332 1.2894485 -0.8206701 1.890605 0.7801292 -0.70527875 -5.00502 1.2709119 -2.6106145 -3.2701535 -3.7350612 -1.1288455 3.613334 0.80661315 0.08300012 -3.4158523 1.1342738 1.0209597 -1.7593347 -3.5396416 -2.6084726 -2.5763364 3.60712 -1.187291 2.5836155 -0.027132891 0.023508161 3.7370374 -0.44419217 -1.8057971 -5.0872107 -1.4296339 7.3399353 -4.2252145 3.2614112 2.6222508 2.2264066 0.962543 4.052355 -0.7980577 -5.4964085 0.8327337 4.8963118 2.0665627 -1.4969767 -5.519691 -2.1377091 3.411477 -1.549886 0.9883226 0.11748436 3.055124 7.586151 -2.679215 -2.581801 1.0044878 -3.558418 0.12732033 7.9539485 -5.8436117 -8.157316 2.2479944 -0.84723115 -1.3916152 1.3329055 -1.2553196 -2.1069188 -5.9209156 2.3049505 -0.30788156 -5.0200233 0.676589 3.1692343 -1.7440288 7.583958 2.681498 -2.496731 -4.0787234 -0.8988211 -2.170306 5.2037597 -1.1488247 3.493715 -3.4920895 3.7420514 -0.99773127 -3.8495257 1.5331889 5.2989116 1.0391994 -4.102092 -2.3191023 1.7995292 1.312471 -6.893434 3.4376433 -1.3600023 -0.86813074 5.2448335 -1.4977119 0.16779284 -2.711546 -4.5798597 -3.3222995 4.102484 0.010676667 -0.8280537 -0.12863135 1.3877671 -8.934007 1.721471 1.7671294 1.6069841 1.7679275 0.84181553 -3.190259 5.2148094 1.8830762 -0.7402136 7.545294 2.3479629 2.4278536 5.485038 1.0592966 -1.8298209 2.8565078 -0.76869833 -1.5265529 2.2915964 -8.6288 -3.0599918 -3.4213717 -5.830016 -0.84124374 6.1647005 -3.448857 2.2321417 -1.9020412 2.0789318 8.284012 3.9676793 -0.38642764 -1.6237328 -0.3848812 -4.350273 0.7736699 2.1815584 -1.1726869 -0.5438543 -6.150311 -3.9388068 0.7851063 -2.6492217 -3.4910989 3.871471 -0.3582885 -4.77584 1.8328729 0.6915181 4.972258 4.3277035 -1.8494629 -3.2672918 -0.21683675 2.507819 -2.7363954 1.1685328 -5.2487526 -1.0226405 -0.88023955 -5.5224524 2.3228862 -4.573179 -3.2849674 -1.3950205 1.0245671 1.4051529 4.083792 2.0898085 -1.5482867 0.8986454 7.8889184 7.274058 -4.0652137 3.020919 5.064033 -0.20407154 -2.0244966 -6.4065304 -7.6713057 -5.338938 6.8573036 3.1738286 -2.324785 2.993268 0.110750265 3.814688 0.72504234 2.1700163 1.1902947 4.648743 -1.6139668 2.051021 -2.1345983 2.35675 1.7409292 0.7920233 2.703087	Dibenzothiophene sulfone is a sulfone resulting from the oxidation of the sulfur atom of dibenzothiophene. It is a member of dibenzothiophenes and a sulfone. It derives from a dibenzothiophene.
91828272	1.2547766 3.6230433 -0.2352625 -1.9010625 -2.7165437 -5.3026843 -1.5465049 1.3215777 -3.437236 3.4431627 3.5164492 -3.130438 2.853257 0.082443826 1.2224146 -2.4473896 3.3640218 0.71914977 -5.969773 3.2600152 -0.5772436 -3.4868443 -0.90191334 -5.3451633 -2.7637491 0.70934105 2.7755842 5.062969 -2.4214005 -4.441452 -2.3714228 -0.7484052 0.45944858 3.5643654 4.461086 4.463734 0.1750078 2.7338803 1.8798229 4.3757615 -1.504616 0.32936907 0.46809214 -0.14633994 -3.008421 2.485757 0.1522778 -0.009319156 -1.978111 0.04195541 3.7826073 2.0779486 1.0787495 3.4506054 1.2656875 0.439549 -1.1994239 0.73067576 1.1101438 -2.153928 1.6711621 -3.1336179 -0.34864098 3.8314335 -2.4555 2.011286 2.071337 0.97719765 2.1646247 -2.352404 4.477563 2.1356828 -4.0388365 -0.7702736 -1.7795378 -1.5495801 -3.929477 2.1139205 1.1993731 2.6202579 -1.7949607 -2.0664918 -0.329997 4.0997257 1.5644386 -2.145191 -3.7137072 0.7622608 2.173892 -0.8708549 0.33941367 0.47605318 2.486042 2.3733542 -1.022714 0.27909267 0.07083881 -2.2694325 -2.7106497 -0.3085671 2.403664 -1.479742 -3.463029 -2.4244435 -1.6836901 0.802318 -2.770401 0.6084791 0.75729674 2.3749588 -0.15493208 0.0040725693 -4.400083 -2.7929442 -0.7499395 -1.0003324 -0.9834795 3.9806445 1.4660711 4.255467 2.6294394 -0.77602607 1.40765 -0.7570961 1.8744248 -4.053276 4.1650386 4.3685675 -2.5575144 2.0249674 2.1539202 -0.3022391 -3.902547 1.664658 4.019499 -0.2333918 -0.3429199 -0.5919783 7.925657 1.9793117 -0.74500626 0.39387193 0.5500143 3.1576812 5.020726 -7.6787024 -3.3026452 2.92355 -1.2655611 0.15583634 -0.7367169 -1.5108706 -4.2949305 1.2638994 2.1222634 0.22502363 2.7448654 3.2166607 5.3477917 -1.000735 -6.0335083 2.7218962 0.60654676 -1.7288002 1.1599435 -1.901039 5.310999 4.609586 -2.641198 0.61990225 -0.37622607 3.2145543 1.7763156 1.4813576 -0.64467686 0.9528762 6.079323 2.997 -1.5966583 -1.5846031 2.648934 -2.0642128 -5.331174 0.09576076 2.0763555 1.3697002 -4.6045737 -0.46588188 0.52520525 1.0299363 4.0048943 3.8878515 2.8047082 -1.8642222 0.3584667 3.1053915 5.469251 0.5165642 2.5723698 -0.21750978 -1.8953451 0.9406402 0.30430597 2.1197448 -1.3096133 -1.8658653 2.9166129 -1.9223546 3.147179 0.45839977 0.7457829 2.420442 2.3647206 -2.4153543 5.5242195 -1.8089443 -1.9403545 -3.6093533 4.350742 -0.23980746 -0.7800133 4.4466166 -3.7795856 2.9177125 -5.3635316 1.5983305 -2.2747672 2.8602886 -1.4251511 1.9580848 1.5375627 2.1237698 -1.3598491 -1.4772127 0.3710382 -0.73379666 1.3672761 -1.8452876 -4.302179 -3.3509407 -0.9324509 0.24304764 -1.3879577 -0.5171019 -0.036130775 -1.1241561 -1.468209 0.07936852 -3.1815276 1.3410888 4.518077 1.1895384 -1.5632119 1.0648654 0.10826709 -1.7237017 4.1706223 -0.8960402 -1.5429864 -2.4004762 0.6224596 -4.662238 -1.5318655 -1.8042617 -1.7188637 1.2727634 4.8729453 -0.45668474 2.4437222 -2.2503057 -2.471069 1.20893 2.3613484 3.0873885 -0.117709756 2.8224094 -1.8579885 0.5096606 -0.5419345 -1.4213893 -4.0505095 3.6129618 0.84921134 -0.7589768 1.0820074 0.26397926 0.6715994 0.28750485 2.5058784 1.9662435 4.829606 -1.4766163 1.4158716 -0.5643147 -0.5568205 -1.6280563 0.114051804 0.5868496 4.690712 2.2442808	(2Z,4Z)-2-hydroxyhepta-2,4-dienedioic acid is a dicarboxylic acid that is 2-hydroxyhepta-2,4-diene in which the two terminal methyl groups are replaced by carboxy groups (the 2Z,4Z-geoisomer). It is an enol and a polyunsaturated dicarboxylic acid. It is a conjugate acid of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioate. It is a tautomer of a (4Z)-2-oxohept-4-enedioic acid.
91666415	5.245383 15.663056 3.4333918 -8.13014 -0.53817874 -9.695505 -7.4980664 2.691434 -11.712694 11.194681 19.526596 -8.150471 5.2956343 2.2898104 3.6555812 -4.666249 8.004781 7.35067 -19.32405 7.123197 -3.7391384 -4.8342896 -1.8229434 -12.620958 -9.681542 7.243371 3.940213 15.518571 -7.0980263 -9.72402 0.05309785 -7.942813 -6.63858 7.211266 20.456928 11.03122 1.0688616 14.979938 -1.1352092 6.03496 0.9663486 -11.178209 -4.6644917 -4.2616425 -13.057114 4.3636103 1.538165 2.8057013 -4.5606556 7.553077 13.993667 7.6570354 10.914487 7.8830943 6.229602 -8.468365 -1.4433674 2.7675245 -1.6208365 -8.628326 1.5028034 -13.0454 3.0688372 17.449762 2.968726 0.96608675 5.0970583 -1.5875747 7.0958877 -11.48292 5.5554795 -0.2115143 -7.7938876 3.2879374 -1.5409288 5.8024945 -6.745833 12.427492 6.224166 4.493377 -6.3914747 -0.3280096 2.9977381 13.54943 3.1815648 -1.5708023 0.62794054 1.256759 17.279398 -11.905993 1.6956198 3.161599 11.248997 -3.1241295 -4.2394366 -0.36803362 1.662599 0.08082452 3.0987725 5.569781 8.230011 3.8350675 -8.814248 -2.356843 -9.806167 5.6146684 -1.0850139 1.5488864 6.5228505 12.6372 -9.238687 -1.0421205 -15.97776 -6.193373 2.2788892 3.0658908 -12.954633 10.136675 8.282642 11.971683 19.659515 0.71721077 -0.25801456 1.5254374 14.051029 -26.20808 16.279072 19.72786 -7.9887185 17.903925 14.102924 -8.920621 -8.504489 6.894373 14.834605 -6.2102385 5.4275937 -0.11869462 19.106491 8.000305 -3.5622838 -1.1771928 4.086496 8.015159 15.403223 -22.094412 -4.0789003 17.836279 -13.454239 -0.057522506 1.9568443 -1.9839925 -15.435798 3.4102676 -4.561144 3.5068579 3.7677279 14.978496 21.513668 -6.933699 -15.854147 6.384271 -5.7349825 -6.50573 15.327094 -0.2291836 7.6134157 12.998299 -7.659687 7.452689 1.4627651 11.233517 1.7432754 2.9388034 -0.98455536 1.9233518 19.634172 6.2492414 -8.231729 -7.285013 -0.43684903 3.4998472 -7.022654 0.45341522 11.54958 3.353077 -2.7037303 -2.5621676 6.018019 8.004278 3.8942556 15.928766 1.8614566 -2.338533 3.1266086 8.874274 9.70101 4.787867 5.415368 3.128682 -1.782235 0.874291 5.6243725 2.8996022 6.3912277 -5.962633 0.06389887 -6.8220162 4.1818113 -0.3966927 -3.7244275 3.1985805 8.74747 -11.653373 3.4718509 -2.210358 1.0488912 -7.28008 10.413737 -5.9106736 -5.9370737 12.809636 -7.9745984 6.223922 -22.225845 4.7315216 -12.193518 -0.58725935 -5.3621564 6.2099915 7.0557737 4.219966 -2.7127235 -8.551184 4.1829004 -0.035275474 15.360835 -3.9212036 -12.428528 -9.043698 -1.0386773 -0.79218525 3.5382211 -5.3484387 3.7518673 5.7342334 -4.546666 -0.94940996 -4.2470937 17.371479 13.618718 3.9620042 0.45095563 1.8740529 5.1811566 -7.5730352 13.080504 -6.622829 -12.13333 -7.0166445 6.3971 -7.6924696 -5.282124 -6.149769 5.786316 1.0617423 10.941818 -3.7782156 12.711701 -5.761343 -6.107477 -0.25682518 0.5703424 -0.5131563 2.4393294 19.294538 -2.0252485 -2.143901 10.728281 -4.603459 -6.921964 7.5502267 -6.2560577 3.3765314 12.388522 7.7338905 2.363132 -6.53936 10.39432 7.644968 7.0287776 -0.62540835 8.606043 -3.0794923 7.011786 -3.838724 0.32784143 3.0432606 2.4380789 3.78996	N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine(1-).
45266754	14.907397 23.85616 5.019463 -11.066716 1.9673373 -31.159687 -7.7710705 15.943742 7.825699 21.600416 21.639338 -21.096466 -4.3970995 16.285976 6.5680614 -8.278571 13.481232 -5.0163836 -38.9197 18.03017 -29.904646 -26.371538 -27.19258 -17.617184 -26.847818 10.758625 7.0505447 32.048805 -8.785929 -20.986397 0.58594024 0.4626595 -0.6684058 22.31831 31.194939 7.0004883 0.8260548 21.79699 -7.0213046 5.848302 -20.070078 0.010433331 6.530955 -7.445768 -19.253849 -1.098447 11.161228 -0.24750915 -5.495375 14.17173 26.846886 -6.2153378 18.585323 7.274012 21.843128 -0.26460245 3.8822074 5.4231696 -10.332599 -12.00576 11.464516 -19.359646 7.238121 24.097319 -7.3529887 -3.1099167 10.925057 6.8929143 7.120554 -3.69909 -5.7954874 11.030368 -26.131752 7.1897497 1.6161208 -3.9371932 -22.349054 15.601996 9.244182 9.8822365 -12.407773 -11.751364 -3.4495025 15.392273 5.1362996 -11.27785 19.145443 4.3797045 28.160074 -12.460715 0.71065503 -2.7044594 1.682615 4.971253 -11.172264 6.7968035 13.536397 -0.11241469 0.9482555 0.6546361 11.125651 1.2737789 -18.938807 -0.45266512 4.3350763 0.8977125 -9.230227 -8.410978 0.3584684 29.940708 -27.541143 -3.1546104 -4.860503 -2.066986 23.079332 -7.624112 -3.4577093 0.7578532 20.777622 20.319025 22.87458 0.8059229 -30.088566 -2.4935167 17.364195 -33.393116 38.549774 20.411453 -8.295466 25.822088 17.058338 2.2471485 -27.316135 20.79792 31.366762 2.995683 14.12203 3.4634662 34.329773 21.017134 -7.8515024 -4.556006 5.486332 20.59725 27.415478 -25.27801 -11.16256 31.844719 -26.220537 3.1722672 11.274557 0.13576517 -28.575073 3.525834 0.39555204 1.1295389 24.756138 24.499254 28.201775 -12.959856 -21.008184 3.7313695 -26.890802 -15.303839 -4.461321 -14.843118 36.347054 14.115271 -24.419949 -4.7709374 4.588936 16.512667 11.646087 -4.6138587 -2.360597 -11.279956 24.064522 21.273457 -2.6517487 -5.766816 -1.4529004 6.062077 -13.244235 -1.8498845 15.948138 1.0307239 -2.1364474 -5.4524198 7.3453074 4.4250526 21.665232 20.59986 6.460789 -10.472833 -5.1177998 7.890154 8.674085 -2.2794917 -0.14550185 2.7949946 -4.5029397 -7.7733 17.938246 24.767172 7.5198107 8.631504 6.441923 -2.8486626 15.53374 19.81807 3.9386373 -0.9134706 -8.386008 -1.4094701 -1.1957918 14.845275 -2.272117 3.6228917 11.802866 -0.8380027 1.5595987 -15.449908 -12.209332 8.030863 -16.640982 -19.096563 -10.418827 1.4754357 -0.17105334 5.778376 -0.65904474 11.544193 -2.2028227 -5.1841307 4.877375 5.072191 23.160223 -4.170154 -1.9232064 -12.903963 0.5429297 -0.9063503 -4.358594 -4.666923 8.366736 -0.59392035 0.5410005 -1.7618568 -6.3473625 -7.4333677 17.59156 8.40982 3.0997896 3.680891 -2.4914744 16.734165 9.200315 -23.99971 -4.6387057 1.3475885 -7.0792694 -5.373924 -6.4209213 -2.1721444 3.4264538 -6.494041 7.8036222 1.5594814 16.004385 -6.969198 -1.7664752 3.1323164 10.1104355 3.6511898 32.452114 3.9934723 -0.39413625 -16.558302 -1.4156455 -3.4438627 -4.312566 -11.314233 -7.1635613 0.96896577 14.750969 -17.800976 -13.179992 -10.366954 17.527706 -1.3212788 19.09353 -1.3102636 27.591553 -7.792143 -1.6140144 -30.04146 -2.8186195 5.998284 8.185352 12.055228	(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA(4-) is tetraanion of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA.
6100711	0.44991523 2.0736396 1.409839 -2.363693 1.9888515 -0.5070636 2.2016344 2.970489 -4.9633994 4.024121 7.2039332 -3.781467 2.833181 -4.24073 1.0408242 -4.224344 -2.020383 -1.2824078 -3.183436 5.3131943 -4.9329443 -0.64966804 -5.1840158 -2.854063 -1.3288689 3.1724834 3.3706565 -0.711381 -1.2306103 -4.8602505 0.66646016 -1.189868 -3.0540423 6.0081873 2.6140804 1.7009852 0.33341542 4.7050805 0.4307117 2.060029 -1.3696537 -1.0720761 -4.6603446 -0.003636092 -2.3818755 0.71020144 1.0576545 -0.6291566 -4.652977 2.3415024 5.795531 -0.13605282 1.2326809 2.429298 4.033985 -1.306059 2.6874998 1.7086351 -1.2737412 -0.7074385 2.57062 -0.42665008 4.29956 3.4433887 -0.6190537 2.124714 0.23895136 0.43793228 -0.844592 -0.2937286 -1.2183665 0.77102727 -8.835006 0.62588096 -2.2279403 -0.37759915 -2.5180027 -3.3374486 3.0962713 2.999199 -0.87878186 -0.41069767 -2.5604258 4.6868987 1.5291162 -1.741276 1.8435785 2.3655224 1.8792908 0.87354004 -0.09089734 2.9136696 -1.3689607 3.6248035 -1.9064163 0.75849867 2.2729235 -2.0964184 2.4816792 1.8465729 2.3133826 1.9942333 -0.92207134 1.7163811 -1.0472349 -1.3928456 1.1112641 -0.79568124 -1.5825707 7.3323765 -4.648747 -1.5695994 -5.53298 0.107189655 -2.0878973 0.8535478 1.4215649 2.216555 -3.3982787 3.469771 3.804933 -2.3380508 -1.1537037 -0.8400208 3.7056804 -4.1317005 6.823723 0.97292876 0.70098466 6.4054403 6.634702 -3.3593478 -3.988864 5.797425 0.5276566 -4.5183525 -0.18981497 -1.6210265 4.75235 0.45082712 -2.2231572 -0.9943973 2.5784748 1.1576108 2.3006227 -2.1443949 -0.9391515 3.5715313 -3.1346545 1.040632 0.013989687 0.15220122 -3.16508 1.4088341 -1.136797 -3.7982004 2.4438047 0.32484224 3.5917559 -3.0506313 -2.72499 -3.0312786 -5.9996386 0.41583115 5.1393375 -0.81578565 3.5135128 5.1458926 -3.795907 -0.9361462 -0.32373953 0.34437466 1.0941894 0.27173305 0.43468696 -1.3880534 6.4419727 3.5463488 -4.2479954 -2.9584935 1.696414 0.6757218 1.8621374 3.2456622 1.9863465 -0.12213485 -1.7867581 1.1972852 0.8352507 -0.24659014 3.3008819 2.5309548 -1.748179 -1.0912703 -1.1411148 0.88869035 2.9819887 1.8724806 2.3431072 0.82560056 -0.6160789 -3.4319425 3.2132025 3.9478214 -1.2374258 -3.515102 1.3100349 1.2970786 0.61425596 2.3372107 -1.8988831 3.5357919 5.0625844 1.2291182 3.7051282 3.301083 -3.8773754 2.6341388 0.43309584 0.07028127 0.5173286 -1.5996723 -1.8587593 0.92201626 -6.1608562 0.46838123 1.4251035 0.30924022 -0.33155328 1.160603 0.016592503 2.7550766 -4.9425144 -2.2089157 1.5588691 2.1754732 0.75148773 -1.609363 -0.63397425 0.736802 5.4978714 1.1539629 2.2419052 -3.9280252 -0.86495346 -0.88669467 1.0299544 -2.471554 -2.7551763 3.2018216 3.1685572 2.31901 4.896675 3.4600294 -1.4595213 0.40489006 2.8712208 -2.9731758 0.5130796 0.06080394 1.7787544 -2.1683867 -2.350293 -1.9916351 0.17080402 1.1635157 3.5925505 3.1818762 5.758883 0.03605722 -0.17685989 -0.78802717 4.215602 0.06705817 2.5980153 -3.9153678 2.1301837 1.5827405 2.1893818 -0.93041646 -0.03650429 -2.4971254 -3.2954438 0.1226331 6.2576632 0.69546884 1.6271126 1.2391055 0.8535531 -0.21802601 4.075322 -2.9395647 1.5043446 -3.3061316 -0.22574507 -4.3540416 -0.8781272 3.1848087 4.323783 -0.18787046	Propineb is a polymeric complex of zinc with the propylene 1,2-bis(dithiocarbamate) anionic ligand. A fungicide, it is used to control a wide range of fungal diseases, including downy mildew, brown rot, black rot, red fire, leaf spot, and blight in crops such as grapes, tomatoes, potatoes, berries, citrus, rice and tea. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt, a macromolecule and a zinc coordination entity. It contains a propylene 1,2-bis(dithiocarbamate).
135476773	-1.7271957 8.980953 -3.9862883 -1.5651102 0.20805857 -5.799068 -6.083179 5.093345 -1.5151858 2.3010337 4.9403186 -6.52205 1.4765375 7.263133 0.7498302 -2.4322119 0.59512764 2.095998 -10.642608 3.6792374 -6.824486 -4.4219513 -4.3666596 -6.104838 -2.5297327 0.6394536 0.068906166 4.1712966 -1.2117094 -5.5357842 -0.19581996 -2.9088821 4.3902926 6.9109435 3.5931697 6.8298397 1.1580908 2.0414352 0.6130969 -0.24649848 -0.44601828 1.2564337 -1.6107541 -4.1332865 -3.3423955 -1.1710752 5.417498 -0.5047026 -2.0687435 2.096671 7.7655234 -1.0678824 3.3381708 5.1932735 0.43783388 -3.7620387 1.1870579 -5.765754 -5.845457 -0.36676598 0.94023526 1.3809848 0.33636844 0.4391624 -3.1688514 1.0838275 1.5002856 5.583525 -2.196553 1.1634578 1.925598 1.9688059 -6.517627 -3.3285592 -2.6526208 -0.5714607 -4.265746 4.2284966 7.6174593 6.631246 0.14365853 -7.856951 2.319779 3.6439295 -1.3617423 -1.0312824 2.4203587 1.8381187 4.777283 -3.802873 -3.2024581 -3.281585 0.40539134 1.4010773 -2.1456816 4.248906 1.6097168 -3.4308867 -5.0270314 0.34191945 -1.350843 -4.1838474 -7.8429255 -2.5287645 5.7648067 -2.2469392 3.022972 -1.8155764 -0.44681472 4.3980274 -4.2530203 -4.5339193 -5.2430944 -3.245987 9.558142 -2.834704 5.1714177 -0.17370646 2.9986227 6.9628487 3.9742532 -3.8725967 -10.080725 -3.387315 8.125792 -3.7386994 10.303168 4.1126833 0.5929173 5.8975253 7.1576257 0.7739321 -9.982356 3.278785 10.509154 1.5655929 0.7406188 -2.9496741 7.2205462 8.300028 0.8016726 -5.544163 0.6709695 7.7881694 7.501525 -2.247274 -2.7407217 6.5950294 -6.694141 0.689353 6.8483953 -0.19200629 -15.955891 -0.73914933 -1.6820903 -3.51944 10.119217 0.4969194 1.0384401 -8.174288 -1.2921774 -0.9900244 -8.926126 -3.095668 6.392009 -7.929295 8.839056 4.6808763 -3.129585 -2.78155 -2.4477654 -5.285459 7.1393995 -4.5484796 4.5113688 -2.3850777 4.224781 2.1221316 0.8259054 2.8919451 4.879475 -2.808946 -1.9759334 -2.0322144 6.123546 -4.0428586 -4.462468 4.167286 2.3735056 -1.714857 10.698411 1.5223957 -1.4794762 -2.7907736 -7.880551 0.9456249 2.2824302 -1.3503621 -0.57891774 -3.0054948 0.30784202 -10.163357 3.183324 6.000875 1.1567836 4.1241436 3.1295457 -4.6237044 7.387208 3.139555 -0.057667643 9.895278 5.3045554 4.925259 8.4069605 2.5250826 -0.2804886 3.49777 -2.448917 -1.9711312 3.5559368 -13.716857 -7.648998 -1.294537 -9.830959 -2.16646 6.5924044 -7.04077 0.96084565 -4.9619107 -3.3086584 6.851119 -0.5521099 -3.1464052 -0.18979934 0.66864777 2.376911 -0.37523788 6.3265862 -0.14866602 4.094959 -7.743609 -5.0068464 -0.9647311 -0.5028986 -4.558504 5.6333447 1.6501415 -0.39395612 3.293931 7.5119424 4.1084476 4.11297 3.4679456 -4.665221 1.9589561 4.8075213 -7.1023564 1.1408015 -6.067538 -1.448811 -4.5872574 -6.880647 4.6710367 -7.924553 0.59557575 -0.5008231 2.163238 3.0090408 2.9468095 1.3426999 3.5746064 2.2590625 5.495311 8.111626 -4.6482916 6.591632 2.169069 0.12876715 -1.4807308 -4.675913 -6.3318944 -1.6690203 4.691776 5.415413 -4.5781846 -0.13158543 0.3894016 3.3447626 -4.3766356 2.3428164 -0.8242239 7.5978823 -3.479771 0.6080389 -4.933929 1.6461273 0.15360263 -0.16559908 3.2531533	7,8-dihydropteroate is a pteroate that is the conjugate base of 7,8-dihydropteroic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a pteroate. It is a conjugate base of a 7,8-dihydropteroic acid.
9938266	1.9554975 12.267718 -4.022359 -4.4801626 -7.561296 -9.122835 -6.276215 -0.088436924 -0.14975296 9.195912 10.087886 -8.01308 -0.20612505 14.533659 4.8647923 -1.7507043 13.706883 -3.831571 -19.944393 8.229381 -3.2453632 -14.647683 -6.135081 -2.0806677 -8.690577 -0.89889395 0.36984473 16.520748 0.42960918 -11.867721 1.8154446 -2.2228324 -3.250691 9.843227 12.759767 2.1441581 -2.638151 10.422581 -3.588555 -0.89750093 -6.8372874 7.748442 11.388113 -8.827065 -4.825547 -5.8550687 3.403024 -2.1157455 -0.4825509 8.988332 11.912906 -6.931629 6.6334176 1.6170748 3.8469718 7.0879436 -3.7266157 3.1999497 -5.695853 -0.2063121 3.1358213 -4.5769653 -2.9516537 17.263626 -7.2556887 1.8196113 4.377197 4.6015315 0.6659167 -3.147748 -4.557307 5.7484417 -11.815413 1.3032804 2.1819162 -2.9509716 -8.184844 14.564947 7.458218 11.749273 -4.7362156 -2.8738494 -0.0010920241 8.93229 1.7779337 -6.9713755 6.875693 -6.010987 15.34055 -4.8823166 0.42392987 -2.3871043 -3.9854808 4.0458846 -3.8239338 6.017202 3.854034 4.013594 -4.818708 -4.4561343 3.9831908 -13.601728 -11.047804 -1.5270875 6.58769 5.7482767 -3.6560376 -11.796791 -3.1180873 6.9332113 -8.804158 0.98670334 -2.932431 -5.0928097 11.468517 -6.8152294 1.7029605 1.0990425 4.4330883 9.62565 2.3145013 2.808183 -6.209188 -3.516088 10.335682 -18.047012 12.711078 6.648081 -2.6662426 8.826166 7.0310287 0.41148093 -16.739897 6.208108 15.687247 6.051089 2.1739938 -0.8057139 12.486197 11.701205 -7.9087934 -0.46000665 -4.432458 3.4213922 12.124319 -11.686787 -6.239247 6.4374676 -9.778657 -0.42791748 2.6448796 -3.523058 -19.90075 6.0963025 3.6393228 -1.5881265 8.554439 5.8171396 8.485998 -11.500728 -8.465854 4.0343046 -6.9293175 -5.0596004 -5.702645 -1.1070101 20.981739 10.283958 -10.846658 -3.4388914 1.9410005 9.48708 5.115397 3.6259706 -1.4970047 -6.802269 6.653052 9.365779 -6.868255 1.2954377 -0.2977648 1.5214424 -13.314499 -0.77137905 3.9026678 -2.9988027 -13.874743 6.411112 1.8130839 0.93272704 11.694238 7.272001 2.905982 -5.3973217 3.2030542 -2.045072 12.341642 -0.5435356 1.3147409 5.5127087 1.9913543 -6.0816283 5.756794 10.211934 4.9023767 2.0034027 6.442431 -0.59176373 8.302351 9.078244 2.4756572 4.042614 -2.1236289 -7.438321 4.43093 3.332559 -2.4080532 3.4504223 3.835398 1.8622887 2.982835 -7.7520733 -5.68816 1.9544622 -8.606706 -6.4734044 1.1680027 0.9288617 0.86729234 3.85818 6.5568295 8.520682 3.7706301 -4.57026 0.24177784 4.044505 1.3250029 -1.6660603 -5.7647996 -10.15773 -3.792782 -0.56032914 -6.3734612 0.017475467 -4.1834273 -5.0874724 -1.0494677 3.013259 -7.043068 -4.917749 3.3208477 5.077274 -3.4028502 2.9461448 0.08993718 6.976823 5.770016 -7.2121477 2.4234645 0.17184928 -6.648479 -2.4946818 -5.8966265 -1.7899616 -7.0220284 -1.0159292 2.0820618 0.41909555 4.9053507 0.10552913 0.5162997 -4.437315 -1.6989604 14.2506485 10.6858635 -3.7180026 -0.34330407 5.3793926 2.2980926 -6.3031664 -18.734337 -8.701766 -6.1162734 7.8639913 2.8225195 -7.15685 -3.868702 -2.0204844 12.2690325 4.149211 5.400708 -3.0873747 19.407927 0.5344733 -3.051411 -19.149889 3.7096672 -1.8777623 4.5315857 9.584157	Taxine B is a diterpene alkaloid and potent cardiotoxin that is found in the leaves and berries of the European yew (Taxus baccata). It has a role as a cardiotoxic agent. It is an enone, a carbotricyclic compound, an acetate ester, a secondary alcohol, a tertiary alcohol, a homoallylic alcohol, a diterpene alkaloid and a tertiary amino compound.
5281712	-1.5722674 6.2262807 2.0025225 -3.865251 1.7975516 -16.05709 -4.4874077 1.9616213 2.3810532 3.4816353 9.039451 -10.272409 -1.0322552 11.924022 9.158705 -0.7900212 5.8683157 -3.0072775 -19.41283 9.541673 -6.0472465 -10.669719 -3.0966778 -9.165893 -3.0384417 0.6919469 2.258606 10.0422735 -2.3121345 -4.445101 0.57086253 -1.4657478 4.638035 6.3591633 8.400358 2.7925687 0.35505533 5.9010787 2.2406294 -1.8777691 -6.8901553 1.9258919 -0.9629688 -5.427593 1.7875686 -0.81739527 6.624438 -0.4703345 1.4884431 13.080912 8.053736 -0.48580328 4.3885927 1.9219702 3.6435266 1.5199211 -8.1737585 1.92074 -1.6658943 -1.6251422 -1.925155 -3.7025447 -1.5932581 2.8757584 -1.6014777 -1.1260562 1.3088269 1.284921 -1.9776628 -2.4298685 4.2346773 1.6159382 -4.670385 2.8770125 -2.8821034 -7.11507 -12.697928 13.720173 6.1725745 7.197171 0.33198997 -6.0202384 -2.4013445 0.10776518 1.911804 -1.7556204 1.6016196 -1.8600869 10.869302 -5.4105372 -0.9226488 -6.864259 0.1432202 0.45660943 1.4858838 -3.0869803 5.1815796 1.9349879 -7.018011 -0.2792242 4.9226875 -5.6182203 -10.85274 -0.64901066 7.0430546 3.8827722 -0.5167515 -3.3875983 3.6408854 -0.13239253 -5.534397 0.0949859 -0.33451548 -3.2376604 11.733224 -7.347782 -0.5999189 2.0436795 5.8894596 9.213623 8.208676 0.06657295 -8.42731 -3.7943408 9.870149 -14.370411 9.215626 8.504493 -8.616641 3.6689901 0.7428228 1.5940576 -11.185408 2.691812 15.968601 7.6724396 0.48995697 -6.925164 8.947042 11.446626 -6.315596 1.1161201 1.3301942 4.134881 17.552582 -10.360561 -5.881401 6.1847343 -9.678457 2.362204 11.608357 -1.9452329 -15.510651 3.804876 -2.7015407 5.693386 10.315069 4.079377 8.239307 -8.552451 -8.529828 0.82010853 -3.0334456 -3.18263 10.783125 -2.0575209 19.216835 6.7480006 -4.840138 -3.9741802 2.3009684 6.4872437 8.5803 -2.7381601 0.4067149 -0.34369853 8.554348 3.7098608 -4.9555736 3.209617 -0.5083346 -1.089741 -12.805908 -3.8688061 3.5758421 -3.6749785 -4.1207914 -2.731689 -1.4170985 0.50148886 8.479666 1.4504969 2.2415025 3.501779 -4.4901676 3.9597151 6.267099 -1.2003669 0.5858562 -0.6719002 3.5256262 -6.7779737 4.820749 6.4576783 0.66063505 -1.8599465 -2.7947607 -3.092315 4.9266496 4.2615075 -0.3853876 5.1102138 -1.5789773 -2.9166837 2.0941803 3.0423458 -1.7177529 2.145486 1.6776801 -6.745387 1.1812344 -6.82023 -6.8730354 2.12929 -6.2272897 -4.4176316 0.77590704 -0.8706943 2.9536717 -2.6535323 3.9991074 9.849936 4.394242 -1.7570895 -5.80373 -1.1157471 1.5841122 0.547021 -5.7576137 -5.0800867 -1.5641489 -5.1545343 -2.5160637 -0.47515833 5.031614 1.1763325 0.53186023 -2.9826999 -3.2506347 1.6683863 2.2181706 7.972453 -1.0268358 2.9909372 -0.040144235 2.5608087 2.6578906 -10.030139 -3.0575166 -3.6410122 -3.09164 -7.8558 -4.866756 2.1937582 -7.00392 -1.0152054 4.1468163 1.8412756 4.457832 3.2131155 2.142001 -2.8300893 -0.3771812 9.127591 11.943126 4.5035996 3.6705163 3.5005193 5.3341036 1.5619923 -6.538863 -6.6205287 -3.2876136 5.269899 9.370196 -7.5662756 1.3404261 -2.4893546 10.321689 4.6059403 0.8402536 -0.63870305 11.690826 -0.72328484 3.8494842 -9.348695 2.1992943 -3.5073023 5.469804 4.703781	Trans-astringin is a stilbenoid that is piceatannol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a piceatannol.
443162	3.7911515 0.39414728 -1.0414345 -0.865149 -3.438906 0.1015376 -2.939434 0.8534383 0.15692617 5.054944 1.690196 -0.23515499 1.3371067 7.2780094 1.8738204 0.19365051 7.3651447 -1.0417204 -3.0889573 2.3651326 -3.1012387 -2.7827215 -2.3643978 -2.5799568 -3.6219053 -0.1689102 1.1591479 7.910264 -1.5106294 -1.4677091 0.31684384 1.2791616 0.93874955 4.3019605 3.6659312 1.0170584 2.9723165 1.0512931 -3.0198102 1.0688307 -1.6144726 1.1965473 6.1142936 -0.91450846 -0.13754085 -2.1617103 3.9546828 -2.37433 -0.55247056 2.6046271 2.861639 -1.6768024 3.5757558 -0.7295066 1.4879907 4.4567437 0.32567793 0.9441776 -0.1687154 -0.41884837 3.7113996 -3.8402843 -0.37110338 4.48212 -0.36131123 -1.7281059 0.39818662 1.170383 0.95614636 -0.33323947 -0.7666958 2.5155993 -2.0174203 0.028457701 1.8543273 -0.65623057 -0.9150682 2.623792 3.241682 0.96917546 -1.1909468 0.51985645 2.505045 3.2431495 1.3488244 -3.034002 2.5006082 -1.9312605 5.951861 -2.3728118 -0.2988444 -1.1777554 -0.105378106 1.6171725 -0.3190568 3.148461 0.011296426 2.2978435 -0.77297187 0.6710793 0.13469462 -3.4164736 -1.2165686 0.2388491 1.9640797 0.6405572 -3.774929 -0.50525427 0.7592529 2.9836726 -3.5232992 -0.3034748 -0.73694694 -1.8231008 0.9821194 -1.8946486 0.078162365 -0.20491885 2.3624985 2.5409603 0.34422886 0.83073336 0.18616757 -1.1696024 1.3297138 -4.716487 3.1293495 1.247316 -1.2296547 5.760993 1.906396 0.38905436 -4.9293103 0.45452845 2.9565387 1.1830571 1.1855156 2.9050212 2.8516998 3.189913 -3.9478984 -0.9344426 0.13780063 2.5524366 1.6633642 -4.668427 -2.2003164 2.3799772 -3.7693372 1.4656086 -1.6552627 -3.2121618 -4.0236278 2.804419 0.5233612 -0.9450442 0.124638155 2.3883872 1.8313134 -1.5439954 -1.1033144 0.9394789 -3.7022455 -2.3808012 -4.177377 0.4591089 1.8816849 2.3511133 -1.0884387 -2.1893935 0.61702126 2.2110164 0.7561629 0.8849587 0.28014633 -1.9026699 0.13639861 4.654638 -0.7375722 2.365727 2.401228 0.7969613 -1.0314951 0.24892849 1.3707103 -1.539199 -1.2939835 0.6597503 -0.678102 1.281207 2.1881473 0.9459933 1.8472226 -1.8504089 1.673344 2.2060864 0.29681405 -2.7222188 0.8106738 1.9174417 1.7312137 -1.7065458 2.5878882 2.0017855 -1.2209255 2.1305392 -0.026894547 -1.5953126 1.3971606 2.2302725 2.327901 1.0174232 -2.1080608 0.23002422 0.43713653 2.0828054 -0.13870633 0.26011437 -0.05235576 0.13951802 2.8039956 -2.855279 -1.176129 -0.2990351 -1.3477921 -4.0718894 -0.21381453 0.5061591 1.1292504 0.21267593 0.7709015 0.7622706 3.3018177 -0.94449985 1.2069616 1.3526722 1.0423495 0.90868014 1.0030067 -3.5531669 -1.3017703 -0.38904712 -0.75418377 -0.338073 -1.5685192 1.2206097 0.7735462 1.2860062 -1.780041 -2.0568538 0.26409644 4.445441 2.4697714 1.2791923 -1.5644948 1.8384954 1.8483566 -2.481331 0.7319751 0.65193623 -3.087433 3.4156368 -3.1644464 -1.7321768 -4.0414276 -2.0946271 1.0077058 -0.9757949 1.4244711 1.6933476 -0.19296595 -0.9468126 -1.1437981 3.2084577 2.1460392 -4.6052303 -1.4285318 1.1854343 -1.0412687 -1.9517173 -5.809729 -0.86296254 -3.3937635 0.3651819 0.8183566 -4.240437 -3.9777288 -1.1978571 3.0840027 2.605452 1.3736563 0.29100132 6.1767545 -0.9832897 -2.0740945 -6.1122346 0.757277 1.8441228 -0.29379594 1.6888316	(S)-(-)-alpha-terpineol is the (S)-enantiomer of alpha-terpineol. It has a role as a plant metabolite. It is an enantiomer of a (R)-(+)-alpha-terpineol.
644241	-3.359225 12.494425 -6.623242 -7.780036 5.4261556 -8.460199 -17.910616 7.3860197 -4.8434396 6.528646 12.852114 -11.843331 1.6001811 17.91721 5.1522665 -2.7892156 8.028903 -0.7738009 -18.174809 9.623126 -14.086193 -2.0023797 -0.076352395 -10.476689 -3.316044 -0.5225195 -0.36981028 12.103376 -2.8369987 -9.33948 -0.9555696 3.2900074 7.4564934 9.563486 -1.8891615 8.720628 11.984438 5.4318175 0.6887042 -2.17157 -4.893088 3.6362143 1.8623846 -6.7153707 -6.610322 -5.996823 15.653115 -9.8901825 1.251131 4.9080215 11.91701 2.7087946 9.948766 5.2617626 -1.3083608 0.022712722 -2.9712458 -9.625615 -9.735312 -2.213942 3.8710558 -1.7191206 1.6180681 0.46265563 -3.647875 2.0103176 0.3472848 1.5531406 0.16584617 5.6108513 -0.020524595 3.9065232 -5.9674006 -0.09010836 -7.997568 1.500474 -7.438594 7.0818543 15.789882 10.539597 7.273195 -4.9413633 5.408096 2.3315284 -2.0390272 -2.7364864 2.9857137 -1.8152237 14.499479 -5.823434 -11.606461 -14.773377 0.65676975 1.7115787 2.2494562 2.9619799 3.146973 0.39454663 -10.864561 4.1876984 -4.5360823 -7.629942 -6.3039103 -3.4564505 3.2855127 1.2697692 0.39290807 -5.474416 1.7314188 8.646641 -9.471381 -5.595489 -6.177341 -6.633887 7.4672484 -8.534494 4.1866684 5.5154357 2.9641829 10.6026 8.886569 -8.621397 -10.941209 -4.3870177 14.501165 -10.867599 18.448925 10.108277 1.1061612 6.295497 10.045759 -0.57194966 -17.670944 6.633067 14.122672 7.4635043 -4.1973095 -11.146382 6.27236 12.27716 -2.1446626 -1.5676043 1.1232711 9.9567 16.294024 -18.655773 -6.548809 7.5454893 -16.63943 3.652778 15.301246 -10.121726 -19.457891 5.5042253 -3.8805199 -4.723752 6.1748238 4.3094573 2.5380177 -13.458016 1.1108673 -3.3578868 -13.219621 -3.2886407 6.2325673 -9.239362 18.295345 4.3666935 -3.8928776 -6.6943145 -3.9039373 -8.504792 17.222576 -3.569039 10.86734 -10.783157 7.879067 0.37793437 -5.130194 3.6212704 15.443181 0.42740577 -3.0303388 -3.796357 12.315452 0.23603705 -14.288151 7.4563274 -2.060736 1.743231 21.921566 -4.385001 -3.3726623 -8.111815 -7.129756 -5.9744725 -0.516504 -4.9464545 -1.1701605 -1.1268489 5.858806 -13.915669 1.941866 4.3478446 -4.120391 8.579181 -1.6550261 -5.6734443 15.542 7.072088 -2.29742 15.656363 6.272133 11.950669 9.929012 7.4244866 -5.0981483 9.355459 -7.594427 -4.7878966 7.7905817 -21.01712 -17.00867 -9.000575 -12.369326 1.3851938 13.445668 -8.264589 6.038316 -7.6642876 -0.40388316 21.42665 4.713253 -8.997543 -3.411231 5.680587 -3.5876806 4.2624216 6.397344 -0.020495832 3.5468187 -9.977603 -9.199066 2.9842205 -0.39834383 -3.1871831 12.208952 3.0726068 -11.860801 2.2018406 5.266001 15.041352 16.470152 -2.983075 -13.893451 2.6915734 7.583639 -9.159417 1.5517957 -12.835207 -2.382321 -0.96394646 -10.451328 8.535595 -14.450064 -2.0027928 -4.1328287 1.5465065 0.37854108 8.015531 4.653133 -0.9825576 7.1635637 13.270423 23.763443 -14.677617 7.657149 7.5200157 -0.72672784 0.1683144 -13.398799 -10.801168 -8.425499 13.48985 8.756887 -5.8442373 3.426958 -6.824875 3.6169753 -3.1524186 5.7555 3.5591402 11.343258 -9.203105 3.4873483 -11.270723 1.6824924 9.066041 -0.8001712 5.427266	Nilotinib is a member of (trifluoromethyl)benzenes, a member of pyrimidines, a member of pyridines, a member of imidazoles, a secondary amino compound and a secondary carboxamide. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and an anticoronaviral agent.
5283013	4.037508 4.546847 1.248534 -6.7410803 -0.30306256 -5.1162405 -3.641052 5.275292 -6.7847 4.969484 7.551936 -7.4132786 3.9342978 -1.7310317 -0.5001627 -5.7101703 2.6072557 4.665843 -9.978026 1.1958754 -3.3991876 -4.6293287 -0.36944088 -11.469634 -3.4913774 5.615348 3.589945 9.604556 -5.970233 -6.6580415 -0.9325179 -4.1945148 -0.8256129 6.10239 8.225029 6.4450016 -2.1083093 10.419584 0.14817864 7.060941 -0.88143814 -6.057167 -0.08158071 -1.88218 -8.649919 2.2140226 -2.047364 1.9251156 -1.9575491 3.538007 6.4344025 4.2373877 4.2913294 6.0588713 2.1815245 -5.1153507 -0.6216774 -0.8780891 1.9718446 -3.3767452 -0.37296554 -8.102456 0.15787509 10.408657 3.325368 1.0863236 0.8040085 -0.31676674 4.9239764 -4.3214755 3.1957328 -0.6447292 -5.462871 3.2370646 -2.2126894 -0.38555813 -3.4684205 5.580898 2.403421 3.1260238 -5.462763 -1.8998413 0.27064496 8.207176 2.0601141 -1.0048661 -1.3412454 1.4246545 9.6536255 -5.1725683 2.583089 5.971696 6.1017375 0.21444315 -0.27124673 -0.7439361 0.65944004 -1.039744 1.8816233 4.782566 4.098944 2.1814768 -5.301542 -1.606064 -7.109157 5.776024 -0.04447796 0.25029466 3.6985714 6.81625 -3.6896899 3.445805 -9.316742 -3.4795377 -0.17419559 -0.5085135 -2.46661 5.899182 4.6825476 9.438368 10.361391 1.3089306 -1.4617794 -0.666839 4.530832 -13.616711 7.153569 9.37979 -0.6651281 6.178432 9.550096 -6.127242 -4.763062 3.7679682 6.509077 -3.2786908 3.294108 1.686732 13.356342 2.1545987 -4.233557 1.4235877 1.1922495 5.1371408 9.020368 -15.204835 -5.6512337 8.734813 -6.620469 0.29285896 0.42895135 -1.0133173 -7.498808 2.725189 -2.157915 1.1044191 3.482988 8.866876 13.646277 -1.602021 -11.243721 4.3905225 -2.6132185 -6.0994062 7.4987373 -0.24559985 4.9820337 10.2757435 -4.661255 5.4239526 2.05983 8.749263 -0.8657149 2.8639998 -2.6910682 0.95347625 12.390474 4.398168 -9.124698 -8.968045 3.3615558 0.022083163 -6.4677505 0.8043701 6.7069488 4.090812 -4.7611065 0.23097748 2.4390473 7.255719 3.4612138 11.410663 -0.3318044 -1.909262 0.87565625 3.312564 4.808479 4.8970513 5.654104 1.7011751 -4.4592566 0.21887466 2.4606035 2.6809928 0.20946693 -6.7125587 1.8138543 -1.449246 2.3643851 -0.2751248 -3.2077847 1.7706425 6.253897 -8.548419 4.160258 -3.3110344 -4.919417 -4.6437244 7.487097 -2.8373108 -2.739538 8.432788 -6.6427054 4.8370113 -14.962564 3.9329774 -4.8634534 1.2921745 -5.060384 5.8989105 1.4918703 2.1549695 -3.815924 -4.5704947 0.6311664 -0.12438202 8.090206 -2.0332355 -4.7670426 -2.7393923 -2.40701 -2.2160115 1.6476123 -2.3073695 1.2395291 3.008095 0.7203243 -0.90914506 -4.256817 7.0494742 6.685522 0.039443344 -1.6682781 1.4952334 1.0865418 -3.7908943 7.8072023 -4.6609774 -6.647821 -5.837175 2.5934205 -6.8766603 -2.211837 -3.665319 2.5634239 1.948335 4.364859 -5.202697 6.763954 -3.2536883 -5.1472573 -3.0969582 2.9525836 3.498073 -1.1650653 9.683147 -3.2467737 -0.88677 4.8936415 -4.1995397 -7.5657234 3.1490479 -2.4739466 -1.4516511 6.350292 4.2134824 1.8982406 -1.2614517 6.5883512 5.956334 7.7018766 2.0655272 3.8286495 0.08556143 2.136581 -4.7305727 4.2254014 0.627543 4.702304 5.0463924	15-oxoEDE is an oxoeicosadienoic acid that consists of 11Z,13E-oxoeicosadienoic acid with the oxo substituent located at position 15. It has a role as a metabolite. It is an OxoEDE and an enone. It derives from a 15-HEDE. It is a conjugate acid of a 15-oxo-EDE(1-).
10039	0.4082893 0.87238336 -0.77935743 0.47985208 -0.3030281 0.49452293 -0.6258601 0.40953496 -0.5841289 1.2350764 1.2879858 -0.9280613 1.4206971 -0.36788055 -0.055098966 -1.0102335 0.7766469 0.21463904 -2.1355917 1.2156872 0.19760503 0.61382407 -1.1955476 -0.5133505 -0.60192347 0.010754842 -0.23543808 0.21444142 -0.99183756 -1.8847294 -0.6281483 0.4019811 -0.59483814 1.466775 0.71324515 -0.5000632 -0.08254537 0.97138673 1.0797932 -0.61667 -0.2552765 -0.089481845 -0.2340601 0.06750312 -1.2598583 -0.24199657 0.69307923 -0.6820295 -1.724405 -0.6886172 1.5784099 0.01023693 0.12254255 0.85101837 -0.0935017 -0.008689731 -0.32946396 -0.56257355 -0.29261196 -0.1965408 0.15475903 -0.04768812 0.07830518 1.2081947 -0.47612488 0.692204 -0.030856572 -0.20379876 -0.0036672316 0.51795065 0.19606355 0.20128152 -1.1210787 0.42774677 -0.6258113 0.117428705 -0.8606088 -0.5948325 1.0860473 1.4516579 0.30733156 -0.35649854 -0.32665318 2.4500928 -1.1234131 -0.54710066 0.6705686 0.015969425 0.8416399 -0.25936878 0.04549633 -0.36556366 -0.6738869 0.31900492 -0.52642924 -0.09856896 1.142636 -1.2942648 0.0027755424 0.38108507 0.07857831 0.72028285 -0.41789442 0.61011136 -0.26779604 0.4664349 0.9336094 -0.98619145 -0.6329413 1.6919779 -1.2559596 0.35926872 -0.3219136 -0.3275836 -0.59074414 0.8685301 -0.2066592 0.122163296 -0.2846344 0.6491826 0.3620629 -0.9487134 -0.31972745 -0.6856192 0.77160305 -0.52298534 1.3720555 0.41419193 0.6799135 1.5501556 1.150459 -1.472938 -0.3217583 0.40043205 0.15984938 -1.3358579 0.6496677 -0.56593513 0.25851715 0.49293843 0.17527589 0.4608332 1.6054319 -0.027004547 0.79180706 0.53483504 -1.3021147 0.9584742 -0.61470187 -0.29237747 0.3476709 -0.43088293 0.15500325 -0.29285574 0.35947567 0.06253431 -0.5745292 0.56776077 0.17493913 0.26603484 -0.1401875 -0.35643902 -1.0055813 1.2326739 0.6076826 -0.9319564 1.0387132 0.8431195 -0.73710686 -0.48144162 -0.1557676 -0.093380615 0.63206047 -0.47399503 0.7852816 -0.079933256 1.3489056 -0.1493908 -0.7866324 -0.18439779 0.023318063 0.7460454 0.4955152 0.02567749 0.27872217 0.8494388 -0.950454 0.06782487 0.46694598 -0.008469954 1.981422 0.4143558 -0.34291857 -0.46473697 -0.1726354 0.28831542 0.5291664 0.58437645 1.1650908 -0.31459635 0.15925784 -0.8745104 0.9260138 0.30659646 0.5818511 -0.41787565 -0.1767108 -0.29182133 0.7088289 0.52165323 -0.81490594 1.6344519 1.09589 0.20318887 1.3092924 0.71892935 -0.7066678 1.4111863 0.38669464 0.2304055 0.28022483 -1.2711922 0.010148734 -0.16451676 -1.0345933 0.3814456 0.4161846 -1.0139316 0.13517992 0.21570058 0.35189867 1.3913128 -0.41258955 0.30840433 -0.28009844 0.86232054 -0.5031723 0.14280929 0.08405942 -0.33345842 1.2171674 -1.5726916 -0.012355402 -0.3344238 -1.2539539 -0.5331678 1.3015026 -0.53347653 -0.7806165 0.75563705 -0.11800326 -0.073405735 1.6500118 0.5830006 0.22047672 0.7206995 0.38134646 -1.1172588 -0.09325565 -0.57439804 0.20949477 0.07355279 -1.0964514 -0.35675845 0.03707515 -0.76120365 0.45506102 0.56868947 0.8136449 -0.2530299 -0.010023624 0.013580844 0.577729 1.5578067 0.98154867 -1.1057378 0.9715635 1.4177016 0.71882784 -0.71304023 -0.19657849 -1.8537538 -1.7049015 -0.20379052 1.3591357 -0.026739046 0.09729865 -0.18465512 0.06444105 0.5234693 0.65349674 -0.20530136 1.1083387 -0.19177175 0.81330645 -0.20054556 0.11202474 0.76268864 0.631528 -0.24456361	Carbonyl sulfide is a one-carbon compound in which the carbon atom is attached to an oxygen and a sulfur atom via double bonds. It is a one-carbon compound and an organosulfur compound.
5460261	-0.93294203 2.8145084 -0.13256562 -2.4689329 -0.38224488 -5.7934756 -2.600032 1.689996 -2.896488 1.2958978 3.6655865 -3.7238927 0.82438093 2.2870345 1.2072532 -0.7650813 -0.69200695 0.28842613 -4.7473564 2.161732 -3.9175234 -3.5059755 -0.4473818 -4.486082 0.23046333 0.3146556 0.4051941 3.0756674 -1.3909307 -2.777522 -1.074018 -3.0469892 1.234267 1.6339376 0.27777478 2.306383 0.7395141 1.4201708 -0.74411887 2.5775533 -2.6064315 0.8596138 1.4568464 -1.3765578 -1.3290467 -0.4406051 3.457258 -0.7172259 -1.5170733 2.602493 4.493608 1.342334 0.9849094 1.338534 -0.31348777 0.2240971 -0.92447746 -1.6998119 -1.69446 0.24284226 -1.587228 -0.6349354 0.22923064 0.4545518 -0.8139731 1.147249 0.7855168 -0.76593316 -0.84659994 1.1156175 1.2776186 2.9198604 -0.95185375 0.29028684 -2.5386791 -1.4270272 -2.8929913 2.2660158 2.0269034 3.2719338 0.12287517 -3.3416622 -0.114269756 -0.77178204 -0.03356067 -2.1995683 0.67951757 0.7982354 3.175324 0.30605757 -0.70186883 -3.8465884 -1.3291162 1.3569674 -0.26980358 1.587209 0.38797402 -0.30863714 -4.940479 -0.3952536 0.51018345 -2.0367975 -3.7735245 -2.9222233 2.0729299 -0.11711163 -1.4353534 -1.6117988 0.4426894 0.118376054 -1.7170638 -3.5981243 -2.153589 -0.49769962 4.167932 -2.047075 2.5844865 -0.040596798 0.90483356 2.2743468 0.9158144 -0.6968724 -3.4974723 -1.5726119 3.330126 -2.6716907 2.137578 5.2325587 -0.30968985 -0.1660327 2.6302977 1.0805324 -4.3679023 0.2872239 3.4182453 1.7330114 -1.3720629 -2.7804332 2.7760167 0.40525237 -1.1697909 -0.23344678 0.2845859 3.0875537 6.6304293 -3.9055128 0.17520447 0.93644196 -2.1440704 1.181767 3.68036 -2.0390394 -6.371753 0.43554637 -0.22330406 0.677121 3.2926326 0.2795316 0.18761572 -3.3389966 -1.4742817 0.08749465 -0.46612448 -2.7042575 2.3700886 -2.611656 6.2699533 1.6034132 -1.8150598 -1.5696052 -0.6777053 1.0029356 2.9854188 -0.2822017 1.3006262 -1.6719917 3.39867 0.7225941 -2.7694948 -1.5095744 4.1849413 -0.8460213 -4.528533 -0.043515805 1.778324 -0.24850889 -3.5409455 1.0192697 -0.08291902 1.3313152 4.42246 0.8269051 0.32413542 -1.1804999 -3.922829 -0.06585312 2.9795282 0.5948196 -0.98326564 -1.434948 -0.92720675 -3.9319217 1.7211132 2.1815674 0.9500997 -0.60262877 0.77277863 -0.4230744 3.8697183 1.9390155 0.3857413 1.7918837 0.013318519 0.9949309 2.3261673 1.1048647 -2.9468956 1.0530857 0.32227582 -1.6950694 1.376401 -3.0082774 -3.3492057 -0.81841534 -5.2317004 -0.20720544 2.487121 -0.067796476 -1.6636957 -0.261766 1.5528785 5.1686697 -0.16703272 -1.0661001 -0.50299096 -0.6672676 -0.6748755 0.09946065 -0.05301428 -1.010243 1.0794014 -1.5488701 -1.4605407 -0.3480503 1.5259186 -1.8902656 0.17224121 0.81434834 -2.504195 1.5776956 2.0630455 4.183208 0.22644268 1.5140433 -2.7809668 -0.17054611 2.3284614 -2.5700648 0.43011346 -2.1377907 0.0041851755 -2.0758252 -1.6569644 1.2564131 -3.1874309 0.0065170825 -0.15600184 0.7317628 2.1097975 0.68431073 1.1631913 -0.38504755 0.032956883 4.844939 5.939411 -1.2477709 2.1353712 1.4156752 -0.7034128 -0.15853423 -3.6113327 -3.7395337 -2.755998 2.9913726 3.2630777 -1.645269 1.9358655 0.010704294 3.083757 0.09225016 3.2999763 0.529617 4.0740824 -2.767488 -0.2596119 -3.3981998 -0.024923593 -0.6706615 2.5882392 1.6547885	4-hydroxymandelate is a 2-hydroxycarboxylate that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxymandelic acid. It is a 2-hydroxy carboxylate and a member of phenols. It derives from a mandelate. It is a conjugate base of a 4-hydroxymandelic acid.
440850	-1.0529789 1.6198636 -0.22368802 -1.8744541 -0.25410995 -2.200612 -0.21528341 1.9490235 -1.4839829 2.9756672 2.6596587 -1.4634169 1.1305689 -0.9863792 0.40763667 -2.0367398 1.2829926 0.16866925 -3.9338076 0.84706986 -1.632983 -2.6770177 -1.7659569 -3.4880152 -1.3994393 1.3752756 2.3645313 3.3609712 -1.1324978 -3.0259986 -0.3539161 -1.7680987 -0.02335246 2.662362 2.836709 3.4344475 0.09146978 3.4218705 0.23127511 2.5828824 -0.28608012 -1.3367919 -0.31440607 -0.6510286 -2.8506422 1.2152605 0.55777025 0.5742452 -1.0949638 2.5131912 2.4353588 0.4446842 2.4265199 1.5036478 2.149295 -1.2881866 0.15957484 0.27640012 0.089517035 -1.1876925 0.48163745 -0.92865247 1.4489274 2.0863237 -1.1529237 1.1761763 1.5101926 0.2395179 1.3350077 -1.1637964 1.0175427 0.9402633 -2.8205025 1.1754582 -0.8848382 -0.0858088 -2.146332 0.55764836 1.254699 1.1476953 -3.3741314 -1.9596428 -0.6835963 2.1208684 1.2376213 -1.1660056 -0.022792548 0.15597455 2.3877769 -1.1496618 -0.375793 2.2030578 1.6480565 1.887233 -0.55144024 -0.7742226 1.2168547 -0.8782238 0.6195816 -0.005218208 1.6173714 0.80539024 -1.8198177 -0.7729813 -1.4736966 0.31896502 -1.0527055 -0.35208774 1.2097042 2.629465 -3.0288444 -0.30010584 -3.6261275 -0.46676987 0.73944026 -0.9717464 -0.09383165 2.2124677 0.3806974 3.539754 2.3229597 0.8218167 -0.21555015 -0.6841128 1.1930168 -4.5273547 3.5662193 2.8130546 -1.0397956 2.7659519 3.1586432 -0.19253498 -2.9680276 2.4834201 1.93858 -1.0687002 0.19854388 -0.14824581 5.9995723 2.236609 -0.85322165 -0.7051569 0.1508356 3.0648506 2.8295958 -4.865724 -0.9399102 3.1759229 -3.4975128 -0.35873866 0.43845278 -0.2746647 -2.7226427 1.4069538 -0.02066271 -0.3561528 2.8901255 1.7345113 4.584609 -1.5986141 -4.4656215 1.3082694 -1.4180853 -2.255535 2.5028853 -1.081976 1.5537091 3.0596275 -3.3942668 0.8625736 0.57931083 2.7424774 0.41193622 0.63870925 -0.45777962 -1.0632182 4.399874 2.9993844 -3.1465254 -3.6214373 1.171673 -0.3460262 -1.7722037 1.2396774 1.7459706 1.0356636 -1.3516184 0.11182327 0.9807685 0.822178 1.6188363 3.3578823 0.6324823 -0.36634666 -0.3760736 1.0256958 1.8668017 1.3872157 1.4380682 0.4746966 -2.4017236 -1.089778 1.3000242 2.0619135 -0.6095491 -0.7352247 1.0784972 0.9925699 0.97197956 0.89564264 -0.7006399 0.83056176 1.441929 -2.8011956 0.9232675 -0.4616167 -1.1823117 -0.73101324 1.7320654 -0.25991493 -0.3822974 3.784162 -2.4044218 2.004535 -2.9206698 1.392299 -1.1940386 1.5343585 -1.7356979 1.5747765 -0.9550171 0.32119435 -2.2181153 -1.6367797 1.0491688 0.7169616 1.6007777 -1.3194283 -1.2693967 -0.8451818 0.33285624 1.0845071 0.90254325 -1.2228003 0.39900333 0.1224702 0.17388168 -0.26915097 -1.5851463 2.4287462 2.9525092 0.24005347 0.8073316 1.4271281 -0.64084136 -1.3801479 2.6686816 -1.9997259 -0.26923177 -0.61761105 0.53021306 -2.8334389 -1.3371043 -1.6424949 -0.044448122 0.7131703 1.9182433 0.967165 3.31707 -1.1913302 -1.5213726 -0.60123134 1.1146908 1.7038836 1.0808759 1.011692 -0.58356965 -0.23482922 1.6499283 -0.41607615 -3.28388 1.0368395 -0.6486982 0.101701155 3.1122055 -0.2852473 0.2974589 0.09483277 2.7677534 1.3810405 3.3230648 -0.7203801 1.8185847 -0.1316211 -0.1291506 -2.254995 0.7808333 0.6383474 2.1182747 0.9804411	4-acetamidobutanal is a monocarboxylic acid amide and an alpha-CH2-containing aldehyde. It has a role as a human metabolite and a mouse metabolite. It derives from a butanal.
24268	1.5546573 2.6595433 1.1435208 -0.98859835 -0.44313806 -2.5966156 -1.64574 1.0746051 0.42072493 1.6427528 3.7549083 -1.1811813 -0.09931226 -0.21739396 0.35831785 -0.87146246 -1.9166875 -0.0647535 -1.5166196 0.9612987 -2.3111115 -2.1303148 -0.9961788 -0.7216392 -2.2017775 -0.36397475 -0.47973323 0.0427286 -0.69540554 -1.2018031 -1.5170431 -1.5832398 0.3325197 0.14193673 0.83774215 1.5794109 -0.5875118 1.7290865 0.060588077 1.7974026 -1.6466904 -2.2428565 -0.48784307 1.0268677 0.42419204 2.0183399 1.8929298 -0.897305 -2.5536075 -0.9997633 3.140501 -1.078893 1.1451006 1.7318966 1.2810748 -0.6643008 0.9518322 0.1779664 -1.9164865 0.7021359 1.7259524 -0.042957306 0.05315957 -1.4986787 0.9242341 1.0847391 1.8762113 1.1689714 -0.09019984 -0.71171963 0.5777418 -1.9081764 0.020042121 0.4499053 -0.8990213 -1.968837 0.06635531 0.0025268197 2.962368 -1.1918968 -0.87728935 -3.0393863 -1.8773937 -0.20791033 0.68827033 -2.065165 -0.7857875 1.7611543 0.17803311 1.945201 0.13727619 0.35194305 -0.5318124 0.22837102 -1.4579763 0.9855194 2.369042 -1.6932992 -0.20772567 0.12335017 0.20514393 0.8226874 -0.49719858 -0.66892606 -1.8985199 -0.69174004 0.031897772 -0.9292832 2.2596946 -0.39654386 -3.1022856 -0.082748726 0.7749286 0.58458245 0.71976346 0.40539703 -3.082787 -1.5310196 0.14436048 0.6428841 2.6696565 -0.8979327 -1.940367 -2.9017065 1.238762 -0.3735631 1.4489622 1.3913478 -0.3728553 -0.05439949 -1.9774814 -2.2194562 -0.9041452 0.69782746 -0.9008362 0.8339685 2.1950002 -3.0506966 1.7796195 -0.27197626 1.723341 -0.33029535 -0.26313782 1.2610221 2.4907951 0.2897769 0.13331202 3.7408261 1.1222426 -0.5251194 0.3604328 -0.57929885 -0.5899229 -2.1702168 1.1292406 0.63260347 1.3877466 -0.20784004 -0.64644885 1.7505188 -1.2410694 0.6034213 -1.7776086 0.5809482 0.564088 -1.6582322 1.8209256 1.6139933 -2.4922318 -1.2682258 2.0886064 1.069311 0.6165219 -2.0208962 2.1300163 0.07887052 3.7753289 2.0377991 -0.019800216 0.297899 -0.35681492 0.048786495 -1.8876482 -0.8508436 -1.3536677 0.7508492 -1.7182443 1.2819579 1.1124421 -0.17092314 1.0933762 2.7875504 -0.6717301 -0.19700544 -4.0291195 0.21063694 1.2510713 -0.6051018 -0.6525065 -0.14499618 -2.63598 -1.0768753 1.9496702 2.263305 -0.045074347 -0.8732917 1.157043 -0.3460187 1.1249422 2.0379472 -1.7753484 1.0794098 -0.6334032 1.5299596 0.67621195 -2.0012288 0.08562732 -0.3922882 -0.65246534 0.29147133 0.57698053 -0.7286075 -0.77302814 -0.11992408 -0.19255643 -1.8877463 3.8722632 -2.4676924 0.9301187 -1.9473875 -0.1360099 1.880881 0.72036463 1.8714628 1.2167025 -0.12459704 -1.535076 0.92689174 0.9011253 0.52360994 2.0696797 -1.9612113 -1.9263965 0.4943504 1.3878416 0.10315354 2.3865948 1.0210512 -1.597677 1.4843841 -0.27924737 2.2564025 2.3546267 -0.85794073 -2.348859 -1.7083586 1.0912071 -2.4296541 1.0810577 -1.892731 1.928211 -0.2529647 1.4291034 0.5666014 -0.58938336 -0.9147273 -0.10665651 1.3370333 2.0855765 1.4034091 1.5249975 0.95048344 2.867654 3.012012 3.1360476 -0.53432125 3.3518 -0.7957903 0.38228285 -0.0757092 -1.1966563 -1.0197258 -1.9362268 -0.018941566 2.5015717 -1.0122386 -0.10759141 -0.4238628 0.040563058 0.7258096 4.2038703 0.8961284 0.8230987 -2.1966617 2.3050413 -0.05937898 -0.8165592 0.17882103 2.1457126 -0.5176181	Sodium nitrate is the inorganic nitrate salt of sodium. It has a role as a fertilizer. It is an inorganic sodium salt and an inorganic nitrate salt.
86289687	0.40087202 2.9025166 0.19074124 -3.9074621 -0.7669796 -7.7477407 -0.5330248 2.7059114 1.4392343 2.3832054 1.3084791 -5.536838 -3.2092667 3.0769582 0.14647448 -0.6471991 2.0168808 -1.3108108 -12.869602 4.2509418 -5.6689987 -7.9322577 -3.5088294 -6.82507 -4.4590898 3.5767694 0.6174143 7.897935 -1.5518394 -4.43853 1.4228861 -2.70368 0.5002794 6.348876 9.5722685 2.9165256 -3.843124 8.593554 -2.2227583 2.9269035 -5.426056 -1.4567797 0.0050598234 -1.3614461 -5.525167 -1.1684537 -0.42409563 2.3014205 0.49499655 8.98755 4.931775 -1.0971457 5.369002 1.987501 6.1025243 -1.7637577 0.3595563 2.9065423 -0.82869256 -1.6479523 -0.091897815 -6.6199245 1.6843128 9.022666 -1.1067541 -0.54234576 2.058465 2.2123456 2.0318413 -4.39862 -0.024012655 2.965563 -7.0284514 3.917264 -0.80180293 -2.6704566 -6.4856424 6.6637044 1.1619567 3.5044184 -7.616685 -3.130177 -1.2490475 4.4511495 3.247763 -3.3719165 2.889048 1.6306903 8.246818 -3.8441322 -0.7874981 2.000181 2.1668727 0.8021704 -1.0731869 -0.32913977 1.7666538 -0.010449544 1.9640329 0.34101886 4.9024653 0.09640396 -5.694532 -1.9439554 0.3271106 3.9528608 -2.4521084 -0.4179781 -0.047799237 5.7742543 -5.0968714 1.7627974 -2.0719244 -0.7610116 4.7928667 -4.195284 -0.6732529 3.9149904 5.0509963 5.7675524 6.3066397 2.5619001 -6.087618 -1.3527511 2.3672931 -12.376117 8.859675 6.893363 -5.6791983 3.3955677 4.868203 -1.5920212 -7.8611875 6.4744115 9.243423 0.32567304 3.1312375 1.742887 11.070268 4.759391 -5.431752 0.24424177 -0.31527147 3.9099338 10.187122 -8.454809 -5.58223 9.743718 -7.733736 1.5587609 3.6238759 1.0750136 -7.58984 2.6681116 -1.8720396 2.6400223 8.892209 7.5139055 11.348677 -3.2333596 -11.163159 0.9235893 -5.1942105 -3.7152696 1.8297035 -1.2745922 11.485989 7.746452 -5.6787114 2.0861163 3.7079086 7.330942 1.2853291 0.62733364 -2.09805 -1.4675475 10.058596 6.6364884 -6.4413743 -5.8305507 -0.778178 0.20577429 -5.9573746 1.8043678 4.514611 1.5276755 -1.4378467 -2.2050004 2.592933 4.3675475 4.797293 7.8235836 0.22061864 -0.8251549 0.08187529 2.4934645 1.7536576 3.6845117 3.6237352 1.8475642 -2.7640016 0.9483181 3.8340874 6.8153877 2.2238257 -2.7664342 0.15293849 -0.45394588 0.1944289 2.6721098 0.47615588 -1.4440842 -2.5744302 -5.103233 -0.65766776 2.3011582 -2.751727 -1.4335054 4.1108685 -2.701831 -2.1711123 1.7676703 -3.0936263 5.2532954 -8.92189 -1.7407067 -5.8101296 2.4517972 -2.081283 3.9569468 1.5211586 1.3805432 -2.1052535 -1.4549348 -0.2832397 0.6440985 8.584985 0.45478237 -5.541927 -2.5102012 -2.545963 -0.8023688 0.0080654025 -0.10762578 4.2554197 1.208657 0.8707545 -2.275906 -3.3541684 -0.57046115 5.302204 0.5377738 -3.0669491 2.7707393 2.3009639 1.407407 4.193567 -6.8738117 -3.8061085 0.63517 -2.5543776 -3.5492852 -0.59079015 -0.9935744 2.4789238 -0.15498552 3.1594255 -2.7380836 5.7200985 -1.7629066 -2.2877877 -1.69047 1.8012266 0.590588 6.0412965 7.3400187 -1.6837612 -4.0502844 2.1182942 -0.7898527 -3.3251784 -1.727051 1.0374924 -0.099323675 4.92944 -2.5974286 -2.91657 -2.2795348 6.982593 2.4312568 4.465859 -2.5643973 9.286622 -2.8513558 0.25355262 -10.340253 0.9749155 -1.516892 3.797088 4.0805607	Ascr#16 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (9R)-9-hydroxydecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (9R)-9-hydroxydecanoic acid. It is a conjugate acid of an ascr#16(1-).
10126593	-0.89237773 5.3678217 -0.6523 -3.1866288 3.0665028 -7.4564757 -5.205529 5.4088464 -4.9039574 2.7720966 3.0231767 -8.135176 1.7402229 2.565527 1.1033915 -2.5105643 1.6743696 3.871541 -12.216541 3.4728146 -5.56824 -5.5190506 -0.49283952 -12.685633 -1.7272468 3.2459252 -0.09972814 9.3279915 -6.213199 -6.0290947 -1.7713596 -2.6139514 2.8138285 5.6877685 3.4617693 6.3097463 -2.2962613 10.763897 -1.3314037 5.8062663 -3.1740928 -2.0288007 0.43758136 -3.3559704 -6.5757337 -1.1981575 2.71099 1.1464567 -0.20871118 6.0221853 6.275614 2.3196878 4.677822 4.839407 1.2128493 -4.5006123 -0.23338097 -4.6411715 -1.7943933 -3.9545784 -3.517405 -5.1022406 1.3010867 7.3173733 0.15992162 2.739921 -0.93510664 -1.2054902 1.6846162 1.8513525 2.0636768 2.877364 -4.8733063 2.2091436 -3.1960702 -1.2507885 -5.069456 6.110632 4.4684186 7.2469883 -2.6487448 -3.1803868 0.52357423 4.882497 0.55411243 -1.7357447 2.0385182 1.4487228 9.911857 -2.9589682 -0.5967407 1.9284822 1.3036749 1.0028002 0.24421781 -0.17781019 1.012157 -2.6148899 -2.3385494 3.2741325 1.4734958 0.59681976 -7.068468 -3.2689817 -1.1032321 2.0123508 2.5198042 -3.2577405 1.3390344 7.669854 -1.9105482 -1.7455796 -8.107697 -1.716388 5.4781384 -4.4111943 4.363222 3.914798 3.8291922 9.837323 6.50261 0.85062593 -8.475416 -1.0811424 5.0490136 -10.99162 8.70197 9.358607 0.37714443 5.7738442 11.492733 -3.9546146 -8.147446 5.2995534 10.329833 2.4895158 0.038121134 -1.9334196 11.503569 5.690639 -6.610678 0.71974456 -0.7086853 6.253915 12.728522 -13.219377 -4.9275384 7.2433043 -8.895623 4.9771795 6.7220707 -0.6201599 -10.868866 1.6253784 -3.1181552 2.938542 10.259515 5.644711 9.774927 -5.231799 -7.885109 1.909934 -5.0839705 -7.471367 7.140609 -4.9421535 9.930478 7.8699164 -4.7293153 1.8650405 1.1496542 4.819599 4.4446745 -1.8867055 1.2476177 -2.9689543 10.027308 4.4731393 -9.153656 -8.924922 7.417825 -1.5394316 -6.9016304 -1.6019617 8.534702 1.8485944 -5.980187 2.3058848 1.9601803 3.8271127 8.950862 6.2952037 -0.37897623 -1.3166215 -4.9390607 1.3926142 3.3053253 3.7273471 1.9198174 -1.4781239 -5.1187363 -7.3141694 3.545097 3.6112764 -1.0499462 -2.7934122 0.8638297 -0.39175937 4.164584 3.7949297 -3.6347969 4.8981905 4.192188 -5.6015916 6.886038 0.56941473 -6.798679 -0.24196842 4.095786 -3.379943 -0.488825 -0.30355948 -7.6761494 2.113133 -15.821357 0.57836515 -0.8518772 -0.5744921 -1.7233051 0.95240825 0.016821753 6.2513466 -2.872763 -3.9713588 -1.4426656 1.4608793 6.9417896 0.11259091 -2.1167784 0.29291305 1.7864523 -3.543865 -0.37006333 -0.94433165 2.6168222 -3.1478143 3.41718 -0.30388325 -4.0482216 5.075351 5.9157896 2.5063145 0.6523987 1.7819028 -4.1977515 -1.8804247 5.4759183 -9.851889 -1.4363592 -6.3947973 1.0444689 -6.6571026 -4.40703 -1.7990704 -0.8440239 -0.14556795 2.0802763 -2.5656931 3.8656576 -0.76974416 -2.375836 -1.1336133 2.6083815 7.069309 8.202445 2.454843 -0.9950482 -1.6492636 1.9221559 -2.952773 -5.9546037 -6.9543977 -4.041208 0.37419373 6.866043 -3.281731 4.4572525 -0.24934064 6.623793 1.1899054 7.5924034 1.3029915 8.317854 -2.8814528 3.4273453 -6.175096 2.9014564 0.11225113 4.6155114 6.6399827	5-nonyloxytryptamine oxalate is an oxalate salt obtained by reaction of 5-nonyloxytryptamine with one equivalent of oxalic acid. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold). It has a role as a serotonergic agonist. It contains a 5-nonyloxytryptaminium(1+).
7224	-1.1554195 2.543631 -1.5725033 -0.7178137 0.54080576 -2.9269512 -2.7973366 1.5897212 -1.6476632 0.39790332 1.6799295 -2.5740829 1.4554201 5.1060085 2.4152696 -1.3787675 1.5931547 0.46549886 -4.1116805 2.538015 -2.3539603 -0.4938193 1.046556 -2.4179618 -0.08692047 -1.0000336 -0.8921368 3.4203804 -1.1712666 -2.2294064 -1.3363286 -0.5672356 1.9423515 1.9275167 0.17006563 2.7660153 1.4572681 1.03174 -0.32286245 -0.13681117 0.056036502 1.8056948 1.0370139 -2.8049746 -0.4990185 -1.183337 4.281104 -1.4765624 0.6379369 1.3154812 2.8939984 -0.8232645 0.87922776 1.3270481 -1.511018 -1.5832604 -1.5786101 -3.2777467 -2.8275075 0.6187877 -1.0574635 0.7858375 -0.25456315 0.6510371 -1.187151 1.2075319 -2.1501422 1.1983082 -0.6336343 0.23464382 0.40156403 1.7931058 -1.0309689 -0.91117704 -1.0953375 -0.56729484 -1.976974 3.0622232 3.0823047 4.111093 2.0738056 -1.2054154 1.6008714 0.26008272 -2.1794531 -0.30950505 1.2870203 -1.6204448 2.6037877 -1.4749553 -1.5169989 -2.542225 -0.1922437 0.64968276 0.7824377 1.3210694 -0.56741834 0.35881764 -3.5502443 0.20233911 -2.654901 -2.7099319 -2.207973 -0.97906274 2.2534158 0.2504338 1.2631948 -3.1485412 0.6275589 0.36192754 -0.7729486 -2.217671 -2.2070413 -1.4729918 3.8547015 -2.3332152 2.7578628 -0.05008196 0.20486242 3.2669654 0.7767571 -0.30831122 -3.1902876 -1.389939 4.3881497 -3.3962116 2.2871075 1.8271564 0.9243779 1.0913578 2.9200015 -0.13068019 -4.276295 0.18438917 3.386328 1.8970258 -1.3529083 -3.0803924 0.3170448 4.1619983 -1.6041194 -0.84824455 -0.49468836 2.300111 5.344913 -2.2236183 -0.16100311 0.43777746 -3.299762 1.4421439 3.9214041 -1.9256632 -8.270247 0.7202484 -0.5413394 -0.84749687 1.5447787 -0.5459455 0.07801482 -5.156009 0.14667642 0.0063317427 -2.1656418 -1.9892832 2.612217 -1.7038418 3.9472034 1.9155556 -0.75773376 -1.6878405 -1.2326291 -1.4594789 2.760238 -0.8741537 2.3822372 -2.2637372 1.5897367 -0.10796277 -1.8209854 0.34600696 4.569014 -0.13641629 -1.8672241 -0.531933 2.616191 -0.9816214 -4.5228057 1.9660976 -1.0728331 -0.46905696 4.680437 -1.031656 -0.7731253 -1.7323892 -3.1881843 -1.1774902 1.9858608 -1.3020402 -1.173283 -1.0075575 1.1153053 -5.051287 1.5934995 1.19033 -0.19851358 1.4313787 0.5363067 -1.430045 3.696475 1.9986633 -0.31200552 4.690121 0.51107734 0.9260808 3.5259116 0.46232712 -0.6407852 2.2084193 -1.2717338 -1.7186182 0.9399945 -4.8997416 -3.5205288 -2.6717436 -3.9555688 0.1968686 3.373715 -2.047181 1.404193 -2.5592434 1.0634583 4.720374 1.5994455 -1.4760728 -1.4375541 -0.45004082 -1.0139287 0.517593 1.6203493 -0.45445368 1.1204039 -2.9674857 -1.9329795 -0.10176563 -0.95709646 -1.7838567 2.0020454 0.22112739 -1.9967582 1.9754447 0.8648351 3.0033765 2.1601691 -0.83261836 -2.363876 0.6194506 1.7658381 -2.1678321 0.50561714 -3.227833 -0.62524056 -1.0629318 -3.938334 1.9394406 -4.6221128 0.39141965 -1.4058383 0.009052962 -0.14957988 2.0916884 1.1275784 -0.75001353 0.5758581 4.0126476 4.283562 -2.8519113 2.518542 3.2275853 0.5897448 -1.2644708 -3.6414306 -3.832473 -2.7220118 3.8865185 1.4760661 -1.8934158 1.7100351 -0.37235653 2.822348 -0.7768576 0.19811058 1.028796 3.6417935 -1.859993 0.9339415 -1.7458332 0.13315079 0.60995203 0.4020578 1.6588933	2-methyl-1H-indole is a methylindole that is 1H-indole substituted by a methyl group at position 2. It derives from a hydride of a 1H-indole.
86289662	0.28868684 2.8104408 0.12185246 -3.5670578 -0.9134671 -7.5771217 -0.45784613 2.3989944 1.6887336 2.2582455 1.1171632 -5.1451793 -3.24895 3.2838056 0.25201362 -0.47161 2.1792042 -1.6389585 -12.52563 4.3536305 -5.434141 -7.8157735 -3.5332255 -6.1561174 -4.3794785 3.1218839 0.6160894 7.5335064 -1.2763401 -4.281594 1.3474023 -2.4964051 0.5082734 6.123689 9.301627 2.6573305 -3.5289412 7.8728375 -2.0774686 2.5802066 -5.3167 -0.9407052 0.03404723 -1.3067435 -5.06994 -1.1201792 -0.2448128 2.1446016 0.5272018 8.692075 4.6210876 -1.2866083 5.1018453 1.7361424 5.8802104 -1.347032 0.2985166 2.979953 -0.9151737 -1.5283513 0.03015095 -6.1003 1.6910281 8.439436 -1.4895357 -0.5413103 2.1769962 2.2621012 1.9096649 -4.2757864 0.025948614 3.143248 -6.894406 3.5684762 -0.72135574 -2.69464 -6.5233855 6.408685 1.1240573 3.4738517 -7.2700534 -3.0499718 -1.2929473 4.138857 3.1497066 -3.38182 2.7058356 1.4990251 7.6934204 -3.5561316 -0.93664426 1.6315159 1.8619045 0.9024272 -1.1313281 -0.21281978 1.7262113 0.013202503 1.6879528 -0.12275301 4.6332216 -0.18120407 -5.4791894 -1.9503331 0.77760166 3.657609 -2.5847423 -0.5400836 -0.28106904 5.336975 -4.899669 1.3597046 -1.7304181 -0.7045355 4.714648 -4.119248 -0.62544805 3.764307 4.7597485 5.2811866 5.7387776 2.3332307 -5.6958656 -1.3375326 2.2007253 -11.687833 8.600072 6.428868 -5.784667 3.1469483 4.3177743 -1.174011 -7.7518854 6.321068 8.972745 0.481503 2.8417714 1.5855067 10.505414 4.8847547 -5.070813 0.15429926 -0.36623394 3.69456 9.68288 -7.769418 -5.301435 9.204492 -7.347766 1.513557 3.4268394 1.0969701 -7.3647904 2.532944 -1.5448353 2.414504 8.634468 7.0189214 10.680367 -3.2708755 -10.774536 0.8231902 -4.9051566 -3.3665242 1.4511704 -1.4113225 11.281505 7.2685943 -5.5270452 1.7207884 3.5270686 6.9631205 1.3923731 0.6171799 -1.9821888 -1.4156772 9.445055 6.462743 -5.7802205 -5.183015 -0.82803905 0.12414174 -5.7746143 1.7662404 4.1780486 1.2789723 -1.355464 -2.2167354 2.3047674 3.8910282 4.704959 7.2425528 0.4343894 -0.8083905 0.14251427 2.4118693 1.790507 3.324482 3.3271348 1.7600169 -2.3891308 1.0008429 3.670964 6.6895485 2.122124 -2.2872386 0.11199604 -0.4683081 0.22638501 2.6955917 0.7032439 -1.3890467 -2.8668025 -4.620547 -0.6493889 2.394634 -2.3686287 -1.386139 3.6940434 -2.497221 -1.9981555 1.507024 -2.859134 5.073822 -8.035342 -1.8493047 -5.574431 2.4851859 -1.7465154 3.5203338 1.5838841 1.298994 -1.8049059 -1.2789836 -0.2711 0.6272421 8.043621 0.3955121 -5.377504 -2.639107 -2.4783394 -0.5724432 -0.15955839 0.02063319 4.1175046 0.9728051 0.709088 -2.1143813 -3.168193 -0.957863 5.051306 0.6382311 -3.004179 2.65427 2.2555046 1.5431242 3.9512022 -6.460935 -3.4328399 0.8555094 -2.579997 -3.2831051 -0.5993881 -0.7810769 2.209592 -0.09977695 3.1557124 -2.3410428 5.3686204 -1.6296942 -1.9692653 -1.4830203 1.7633722 0.47786915 6.08961 6.782715 -1.4444026 -3.8094642 1.7375851 -0.53319246 -3.074942 -1.6130574 1.2135439 0.084784225 4.544816 -2.80903 -2.995681 -2.306885 6.6957417 2.1304975 4.1077704 -2.6921358 9.07426 -2.9251568 0.07056837 -10.032721 0.6162282 -1.4632018 3.579878 3.8290162	Ascr#10 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (8R)-8-hydroxynonanoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is the direct biosynthetic precursor to ascr#3. It has also been detected in the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an (8R)-8-hydroxynonanoic acid. It is a conjugate acid of an ascr#10(1-).
71627227	8.02703 14.213557 5.591681 -12.620795 0.11294848 -11.323324 -8.933933 9.031201 -11.407197 10.779902 18.625658 -11.976502 5.7459464 -2.3926163 -0.65148556 -8.683283 3.9490318 12.648111 -19.895586 1.1657652 -7.398981 -4.8896832 0.08029924 -20.148666 -9.098472 11.066118 1.245836 19.392536 -11.702736 -11.982194 0.1140561 -10.244352 -5.272246 9.656968 20.179401 12.181712 -4.394475 22.665888 -2.4630644 11.157307 -2.3882203 -15.872327 -3.4534283 -7.369108 -18.427378 3.890625 -1.0428292 5.0965233 -4.7852263 8.459459 17.766329 7.870939 13.72966 10.99236 9.213149 -13.630683 0.0430113 -2.057613 -2.1286964 -7.710347 -0.6580207 -19.3536 0.18205975 23.861446 9.2827015 3.0278926 2.526921 -3.0448956 11.607054 -9.712714 3.1060023 -1.4685373 -11.195126 8.025614 -4.1829867 3.9060993 -7.3014493 14.092036 6.4141493 4.4810824 -10.3068905 -2.1534538 1.6848224 14.465403 3.1440241 -0.50506824 5.2970934 5.8448725 22.929708 -14.244953 4.327095 8.82276 14.001198 -4.4510975 -3.4955468 -1.4591125 5.9821587 -0.5938893 10.203274 10.240501 10.770912 6.8623896 -10.53801 -2.5288222 -18.572271 8.2494135 2.0787468 -1.161619 8.860541 17.11937 -9.927545 4.8352914 -18.598549 -4.9151583 2.0177796 4.043025 -9.738431 8.063034 13.343732 16.06496 26.019583 2.8834949 -6.1111727 -0.16808538 13.071682 -33.600266 17.560204 25.141565 -1.4870802 18.329517 20.9217 -13.101538 -9.219301 8.4543085 16.675648 -5.5011744 9.095561 3.5750818 24.723993 5.470608 -9.124969 0.7351897 1.0729314 8.890263 20.209154 -30.38024 -6.646629 21.911554 -16.760174 0.8497349 3.410656 -0.022221506 -17.708193 2.872159 -6.50491 6.448171 7.8172793 20.275534 29.397963 -4.6897874 -21.773125 8.2860365 -8.892981 -12.920362 15.997278 -0.21808015 9.712993 18.345379 -12.225705 13.323947 8.106497 16.685589 -1.7583051 3.6856253 -3.8305528 -0.082251474 26.016909 8.388891 -15.499792 -17.98418 1.2278111 4.6206717 -9.156375 0.99189126 12.593119 6.675417 -4.330513 0.027693361 9.787948 14.441852 2.9717817 25.932934 -0.8178626 -2.154539 0.39887536 4.6008053 8.60059 10.649897 7.4312105 4.3167233 -11.153747 -0.13685948 7.450327 5.916346 6.0028825 -9.896208 1.9221792 -2.154998 4.3718886 2.087302 -9.56868 0.5252983 10.5062685 -17.732035 1.879851 -4.5272245 -5.0071487 -7.0365143 18.942776 -5.848069 -8.080255 14.441407 -12.225365 9.749998 -33.34826 5.366916 -11.692314 -0.81514865 -11.165164 10.569764 5.743051 6.01523 -6.612762 -10.930108 4.3770084 0.9588218 23.74854 -4.4880834 -11.466047 -5.13282 -2.0443184 -2.9992664 5.4295554 -6.368267 5.1615677 7.2911477 0.5265796 -1.0618367 -5.9968534 19.1835 13.843264 -0.8732132 -1.8445718 1.4985545 5.97237 -6.884242 14.6812725 -12.602387 -13.324057 -8.657986 7.0054307 -9.847656 -2.5980785 -8.656995 10.668152 0.5405344 4.226892 -9.380716 15.161863 -7.1017833 -9.328305 -4.5165567 3.998491 3.139309 2.2564783 25.19681 -4.534537 -7.425989 14.61241 -6.942151 -8.959596 2.7344975 -9.061029 -1.4726014 16.15498 10.585688 4.235739 -9.279158 12.060538 11.88267 14.808343 5.0354843 11.549684 -2.7174366 9.65908 -8.20013 6.3202047 2.0495868 5.1148148 8.494015	1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate.
91825659	4.191755 4.0723896 -2.9892395 1.0215904 -2.0502307 1.806446 -3.1498885 -1.0834066 -2.869964 1.5472357 3.2126324 -3.189608 -1.3689219 1.6123143 -1.8728013 0.9024169 2.7052693 -0.5012356 -2.7896068 3.7889557 -3.2583654 1.4122071 -3.7855494 0.53625536 -3.328573 1.9871825 -1.3778287 3.976997 1.4203894 -1.5320246 0.4227846 0.9296998 1.5138134 4.454545 5.394731 -2.4520237 -0.47902527 0.4449693 1.3864186 0.37169772 -4.59047 -0.8714007 3.2965517 0.66661245 -1.0125656 0.36646107 2.1888685 -3.804629 -4.191676 -0.15117554 2.3117466 -0.15032053 0.5026026 -0.17509745 1.4086014 4.712385 -0.45477825 2.0401177 -3.3084497 -0.82781625 3.567308 -2.0612807 0.4619195 4.6252565 -1.2114707 1.5931453 0.31039637 3.985408 -0.4187886 -0.74505275 -0.5938616 2.5162122 -1.8007369 -2.3389182 1.5977818 -1.7603335 1.5788752 4.9220104 3.4883597 3.3058283 -2.9244943 -2.5686252 -1.7477407 4.990381 1.4813863 -5.03158 1.52251 -1.0905484 7.4361644 -1.9574454 1.0458206 -3.1292493 -2.69913 1.8736585 -3.7863781 4.5156326 -0.9507199 -2.3692105 -1.871244 0.96680874 4.016619 -3.3763056 -4.8384724 0.2437483 2.7669804 0.04170218 -1.0356026 0.53107756 -2.5010862 2.986818 -1.8884883 1.2111682 3.288474 0.13873635 3.951848 -2.2368054 0.14950633 -0.8846803 1.7532873 2.4793022 -0.7196828 -1.1958946 -3.9665332 -0.10554211 0.36920944 -1.782451 4.211386 0.9873952 -0.6120459 2.5855026 2.1282256 0.34050786 -5.614608 4.0086975 4.981208 -0.5216549 4.475721 0.3282225 1.7952806 0.73280656 1.252833 0.4466178 1.4521927 1.5461131 0.6085034 -0.0592544 -4.610252 6.7166452 -0.111459956 1.0316758 -0.849421 0.31074798 -0.18454887 0.21887524 -0.08941421 0.43021172 4.0830016 0.803447 -0.6675532 -0.64379674 -0.810571 -1.5779444 -5.4571643 0.048374385 -2.565237 -5.0409966 6.6675973 2.2040262 -0.30244172 -1.2509699 -3.3483045 -1.4759624 2.2183642 -1.3857028 0.38944095 -0.4616179 -1.2946634 0.22060393 -1.2588301 -0.42871714 0.20146678 1.3409456 -1.812981 -1.2658522 2.5156348 1.0603051 0.38176665 -0.86805326 1.5872729 0.3325132 4.3560753 3.8029191 2.7975404 -1.1818107 -2.4419222 2.033382 1.970507 -1.8425827 1.0466769 1.4771407 2.7188945 -1.6509184 2.8526413 2.9244215 3.1190946 1.9980419 0.5232723 0.5770519 -0.3456416 4.4384365 -1.1092743 1.1581825 0.6082111 0.21042995 4.000991 0.8203721 -0.5571288 -2.473595 -1.5213945 2.586729 3.8690886 -5.830934 0.049401782 -0.6411231 -0.34492403 -3.1881855 -2.6704865 -5.3591504 0.48715964 2.0518122 -1.054347 0.26122653 2.5422142 2.8003838 1.5210128 3.5612192 0.72092557 1.7561002 0.6604955 -0.35266164 -1.6465284 -5.094527 -3.4382963 3.1702583 -5.0093493 -1.4644759 2.6567602 1.1754901 -3.737182 -2.1963725 1.5037162 0.5784712 3.4256313 3.7143345 -0.41608375 3.5753198 1.7108682 -3.4898405 1.3311443 -1.3939834 -2.81772 2.7609184 -0.9907113 0.5875477 -1.3212715 -3.252069 0.66333807 -1.2060986 4.2189884 3.0342436 -0.5533971 0.4189657 0.058514774 1.4256995 4.8905115 -4.3462143 -0.73504853 -1.4663928 -2.60595 -2.7202866 -2.2603571 -5.5006824 -2.4940898 1.0031449 1.0177274 -4.4998097 -2.7868855 -1.7080135 -0.3679888 0.45549828 1.6894796 -2.6318307 2.7523084 -1.4626272 1.2329612 -3.6444209 0.038273577 1.175718 -0.45622942 0.88112944	JM335 is a platinum coordination entity that consists of a central platinum atom bound to chloro (x2), hydroxy (x2), amino, and cyclohexylamino groups. It has a role as an apoptosis inducer and an antineoplastic agent.
24947	-0.11683495 0.58596665 -1.1832039 0.5679985 -1.8012333 1.4478817 0.5817782 -0.50230354 -0.49640962 -0.69598913 1.2899287 0.15824777 0.8032526 -0.87584114 0.723298 -0.18568295 -0.18110988 -0.8571634 -1.660139 1.5723252 -1.446258 -0.28992736 -0.11199302 -0.20061743 -1.4341006 0.1913987 -1.0968113 0.6352874 1.2617388 -1.6689405 -1.4116801 -0.49040028 1.4460019 1.4692719 0.82855153 0.112654105 0.8095014 -0.5404925 1.9433194 -0.43289727 -1.0030843 -0.9211839 0.92539704 -1.0307186 -0.58261037 -0.22585605 1.3036615 -1.6322364 -1.0118432 -0.40985566 0.7843098 0.09365161 0.680259 0.40447223 1.319011 1.8774815 -1.123727 -0.9908767 -0.4483748 0.31902105 0.07074132 0.5648298 0.16579565 1.2720506 -1.1831253 1.2785279 0.6945213 0.23088802 -0.105744936 0.006490946 -0.2142871 2.0207832 -0.21778178 -0.80391115 -0.522272 0.70237416 0.15872614 0.9983479 0.2703791 0.91905236 -0.052001595 -0.21606414 0.6733657 0.66068184 0.14092758 -0.9637086 -0.19662018 -0.677171 1.4703667 -0.20707873 0.3447802 -1.2168267 0.32031333 0.13601413 -0.23193175 0.98341537 0.29703724 -0.43457085 -1.0050648 -0.021647822 1.4155258 -0.22233725 -0.4167348 -0.5676614 0.5424962 -0.18871176 0.7016601 0.4358962 -0.59045184 0.9450135 0.14414553 0.005354166 -0.13716193 -0.3199087 -1.2550256 0.8941641 0.0074332505 -0.027482241 -0.08896992 -0.008909404 -0.9595579 -1.0909691 -0.44652995 0.26609823 -0.8765092 -0.28968 -0.29712504 0.42649895 0.41036564 -0.0738325 1.0308492 -1.6895307 -1.6604639 1.1754065 0.7505208 0.16278556 0.8163221 -0.6534896 0.97118855 -0.4426216 0.89937025 1.5330658 0.11535926 -0.014350884 1.0155505 -1.0584785 -1.5631795 1.2484572 0.34626037 -0.34354076 0.25185472 -0.3773166 -0.0030930191 0.1575056 -0.065463245 0.7429061 1.2071459 0.027234316 -1.7851188 -0.66378754 0.45305374 -0.36023375 -0.65098095 1.3410136 -0.37544388 -1.9485044 2.3813858 0.9878588 -0.9899941 0.8289856 -0.9780098 -0.4512134 0.15228818 0.083946526 0.97353655 -0.8531462 0.15900327 -1.1970681 0.043228716 -0.25050795 0.2550242 0.42652464 -0.32807043 -0.3401073 -0.30257046 1.2797441 -1.7660041 1.2084458 -0.2779708 -0.108928084 1.1502929 1.4119503 0.38254794 -0.4225621 0.52746975 0.033189707 1.3286414 -0.70957756 0.5326855 -0.038354263 0.8642044 -0.76691896 1.6222489 0.2804427 0.362663 -0.32751924 -0.82343686 -0.8035407 -0.74334115 0.08096659 -0.6109454 1.1299417 1.3639826 -0.17826982 2.150124 -0.07021031 -1.0482087 1.043972 0.04860398 2.2668154 2.1607687 -1.9118047 0.29256976 -0.34749532 -0.64428115 0.23551399 -0.24435264 -2.0689955 0.839898 0.25908375 1.6357498 1.2595466 0.85087514 0.66558367 0.443816 -0.14126317 -0.17473136 1.1195368 -0.064365864 1.2045894 -0.057535492 -2.2553723 -0.42039126 1.3597605 -1.9458158 -0.6270603 1.3037176 -0.36963838 -2.2765284 -1.3079125 -0.24286194 -0.13735464 2.1133988 0.37210214 0.05192665 0.3310553 0.07760915 0.41372976 -0.103818804 -0.6695703 -0.58871627 1.112006 -0.5858767 0.5150913 -0.461631 -1.1969855 0.03956098 -0.7320734 1.1185793 0.058023427 -1.0893623 -0.2383568 0.17113584 0.80601 1.1336393 -2.045236 0.4210189 1.0561607 -0.1881116 -1.1450888 -0.49777067 -0.81902975 -0.8384012 0.8645996 1.0129752 -0.24478102 -0.89778686 0.505766 -0.3910804 0.098460406 0.24187939 0.10008299 -0.46929327 -1.082677 1.8101989 1.1987082 0.5034822 1.0765254 -0.39814582 -0.5953826	Cadmium dichloride is a cadmium coordination entity in which cadmium(2+) and Cl(-) ions are present in the ratio 2:1. Although considered to be ionic, it has considerable covalent character to its bonding.
132472349	7.1177883 13.921303 5.9260726 -14.84465 -5.2506914 -16.154081 -9.16614 5.7287693 -16.298803 11.827186 21.190691 -11.306738 7.6529927 -0.9056805 0.5049155 -11.801002 3.8012211 6.0909605 -19.257431 7.837428 -11.039288 -10.656322 -7.1645627 -16.647385 -9.100307 10.393921 12.312794 16.04739 -8.007562 -15.603015 -4.1763344 -13.475086 -5.319598 11.556205 19.630703 12.063176 0.7248715 12.070951 2.122591 15.914039 -1.1014419 -13.112209 -0.49755114 1.0027442 -15.348709 7.4582396 0.49655065 2.5045052 -9.171657 5.92353 18.104021 8.46693 9.734507 11.751956 6.399458 -5.4816465 2.785257 1.3859217 -0.4108211 -6.593542 1.4275918 -11.139334 1.8330027 13.446925 -1.6026884 4.4399943 7.967529 0.20132822 6.883922 -12.467237 10.258695 4.606737 -11.679543 -1.537899 -8.244619 3.5471456 -10.53328 5.611544 2.6724625 8.593976 -10.143137 -4.5622473 0.089871235 15.754986 6.3299665 -5.0123973 -4.5995502 4.74005 10.697683 -4.2513804 2.4870353 5.2625346 7.3090105 1.862046 -6.304697 3.286595 -0.41890928 -0.34330267 -5.199583 3.6296635 8.421298 2.2431557 -10.109827 -6.4637723 -9.131119 3.0390482 -4.838118 0.3650159 3.9927733 11.177949 -9.869747 -5.4022875 -18.389933 -4.9922066 0.6339866 0.6190712 -8.058296 10.062984 9.461312 14.236745 19.851162 -3.7907796 2.1421766 0.45580024 12.191452 -24.916555 18.71944 21.865347 -6.2555933 11.613774 17.746504 -6.0500646 -9.579549 7.223005 12.754211 -7.9336133 1.6714652 -2.8500934 24.231024 3.9933047 -1.3150012 -1.9525098 8.769479 14.415486 17.079138 -23.165895 -2.7506385 13.78722 -10.015617 -2.3075244 -1.8556677 -1.4781612 -16.481018 2.886597 1.285458 -2.67682 3.5572383 12.372318 19.100134 -4.886357 -21.12204 11.480776 -1.1653644 -11.850437 12.561147 -8.336148 9.0883255 14.211079 -8.774704 8.282232 -4.8398023 13.483952 0.05895236 4.023674 -0.8911037 1.1666079 22.25972 9.518878 -9.532365 -14.96812 10.12207 2.7818444 -11.510104 3.0322626 10.101604 3.7127306 -10.384374 -0.58877885 6.476739 12.604222 10.64128 20.338982 2.5445652 -7.5991235 -1.6223421 9.223696 10.726441 6.064444 8.758735 -0.027913146 -3.1826346 1.3089826 4.1442294 3.832253 2.3224237 -7.130395 5.3068743 -4.7780166 9.497965 -0.4315833 -2.0168238 3.9654617 9.098434 -8.8679285 9.310436 -2.5629487 -5.634381 -10.62915 8.648341 -1.9763532 -1.3860747 15.553884 -9.456722 6.257823 -24.162432 5.6760287 -9.124474 -0.26219773 -11.474283 9.918512 4.3996334 5.3877063 -6.0890665 -9.053717 9.591142 -1.913063 12.418297 -7.1953473 -8.489597 -8.584757 1.9225278 -1.2927687 -0.535139 -8.567747 3.1296833 2.8445246 -5.364443 1.753462 -10.449367 15.199296 17.750593 6.938842 -0.10463407 6.479896 1.2110296 -7.24582 18.943613 -4.8444824 -8.0989 -9.051357 10.232926 -12.220732 -4.458651 -5.4550557 2.7508233 6.7612762 14.617881 0.6759466 18.620134 -6.169952 -7.8419995 -0.35955334 6.2372303 9.125941 6.330051 11.983097 2.071574 4.752392 3.0937786 -7.3121843 -12.862197 10.241262 -7.2928996 3.734031 15.50509 9.834494 0.59724706 -2.3783958 12.705643 6.859678 19.22799 4.277792 8.455697 -5.573919 1.5135393 -5.9340434 0.18938087 4.5787067 9.730159 3.5190752	16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(2-) is a docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of 16(S)-glutathionyl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a 16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid.
5377796	-1.193397 3.039565 -2.598946 -3.8173683 -1.2962929 -7.4151616 -5.8180394 3.2413378 1.2199278 0.968509 7.315764 -8.83748 0.6598748 11.54491 6.1155896 -1.5944842 7.0162926 -0.2717472 -11.975581 4.853444 -3.0461276 -5.8054833 0.89740884 -5.575201 2.16308 -2.4750354 -0.44529542 7.6478553 -3.259511 -3.6441371 -0.032689214 -1.3182414 4.008497 4.6291165 1.3896325 4.609957 0.418623 2.9677284 2.2928376 -0.44141957 -0.74942267 1.9575888 -1.0589752 -8.134527 2.4681375 -1.9755874 7.212195 -3.1662006 2.0426538 8.028962 6.3472395 -1.2613765 2.4196634 5.055999 -1.0570242 1.3291109 -5.338064 -5.77834 -3.1603966 -1.2459785 -1.9970987 -2.7032092 -1.9034729 1.9277673 -2.2404182 -0.18424886 1.1688194 3.9425988 -0.16401255 4.6766014 3.0566912 -1.4443803 -1.7868505 0.33274087 -2.8019803 -4.5575814 -8.103699 9.91059 8.709262 8.93828 0.7691937 -5.0867863 0.19863051 1.3077397 1.3904414 -1.2452 -1.7508463 -2.1150138 8.968345 -4.207135 -1.9914247 -4.311629 -0.54269224 1.3207102 2.261203 1.6452208 2.6388736 0.7115153 -4.3310256 0.14291295 -1.4670976 -8.505219 -7.282186 -1.430091 4.372218 1.3491217 0.45148596 -6.2287226 2.1598437 -1.3941834 -4.6033325 -0.6737418 -2.8324795 -0.063310325 6.950708 -3.676563 1.8650299 -0.8519979 2.0234542 7.1861353 4.331245 0.16943921 -4.6816177 -3.6459103 6.633786 -6.5253773 6.2596416 3.9301972 -4.196168 2.7845237 3.9513288 1.8570949 -8.293847 2.8489416 9.15349 5.223198 -2.1868608 -3.0610752 4.471131 9.801978 -3.4615598 -3.4371152 -3.8912988 4.4305377 9.861934 -6.127345 -1.367214 1.7155564 -6.2451677 0.18497743 6.9405146 -2.309333 -13.6419935 3.282776 -3.8541415 1.3468657 5.5142217 2.2224026 0.808716 -8.0168705 -3.7877145 0.20789029 -1.8660568 -4.202459 9.302198 -3.5810158 10.900429 5.7809234 -4.322414 -3.336082 1.0867369 3.9769387 5.6879153 -1.1842612 0.65307546 -0.3036657 4.9679966 2.3161423 -3.070962 2.5439153 5.1549087 -2.3004282 -8.132837 -2.5715795 2.6079316 -2.4896712 -7.000803 4.478569 -0.12924013 1.9056214 5.237847 -0.14345214 0.2574625 0.13148707 -6.5501 -2.170645 3.4035723 -2.1501627 -1.9908644 -1.758902 -0.103905514 -7.145425 1.048798 4.0051336 -2.1394644 0.48348555 0.2700286 -1.823957 5.00916 3.4829886 -2.7143445 5.292137 0.13747083 0.022194803 3.358083 1.8080043 -1.4652431 4.8480706 -1.0725183 -3.2690423 1.5218718 -6.338946 -5.9413548 -1.403094 -5.7711945 -1.5765924 7.9643664 -2.3803754 2.8556209 -5.7519984 5.661358 10.147625 1.3318615 -3.0238938 -3.530224 -0.1015771 -1.4462888 1.3868861 -0.7557288 -2.0809553 1.2257657 -4.9158196 -5.11728 0.04198949 1.0241301 -2.6448238 4.0314994 0.6224613 -3.4061406 1.2044537 1.618863 5.0976768 3.395685 -1.29199 -3.578516 -0.47323197 2.5078907 -4.869476 2.5283477 -7.511303 0.15912257 -5.5140815 -4.5206738 4.509052 -6.872471 0.9113655 -1.0379646 0.18492179 0.937927 4.864037 4.605125 -3.6206696 0.56624335 10.599436 8.141255 -2.9338343 4.1181383 4.902022 1.828058 -1.4738153 -9.935829 -5.5219684 -5.1296067 6.547349 4.700848 -4.9712334 3.4686036 0.2511888 7.2068877 0.8764287 1.4585083 0.58426684 7.4329066 -2.7750995 1.4397682 -4.9789333 2.5017302 -1.3543712 2.242978 4.976325	Pinselin is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8, a methyl group at position 6 and an oxo group at position 9. It has been isolated from Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a carboxylic ester and a polyphenol.
5284569	2.6726406 5.222025 -2.6506648 -0.4862157 -2.8410494 -5.7607207 -7.477869 -1.0296526 0.749154 3.2133834 5.689429 -5.5937605 -0.3634662 12.572075 2.2476203 0.30709335 8.725752 1.1926914 -7.037228 6.33068 -3.4348712 -2.544905 -4.817798 -2.5537431 -3.3855255 -0.41782317 -1.0210402 11.803491 -1.5524784 -2.0946348 2.812907 -1.4351865 2.6487145 5.2198563 5.2785697 -0.0006561056 2.178791 3.0065398 -3.0254679 -2.1776679 -3.415934 2.3293033 5.626502 -3.8072796 1.8587558 -5.730417 5.2508717 -6.0766883 0.4029855 2.0631187 4.9818354 -3.9691968 3.4633515 0.14273688 -1.6557359 4.467355 -3.0558493 0.19721486 -3.9107108 -0.9507382 1.6178222 -2.7645814 -5.306079 7.4451275 -0.17954975 -3.0885832 0.27569687 3.1340408 0.96722335 0.48726487 -1.8807943 0.75615084 0.0396505 -0.73558885 3.59039 -3.4331486 -3.7677908 10.70558 6.750621 7.090086 -1.1064408 -3.5236359 -0.58890676 4.2438016 1.3876092 -5.3672314 0.63606596 -5.0183086 11.220791 -6.0791335 0.85190755 -2.6065104 -1.8482089 0.3270148 -1.982572 5.1353593 -2.513399 1.4228516 -2.834723 -1.0109078 -0.5303379 -8.990842 -7.6187196 -0.2652509 4.7657914 4.4255824 -0.95395166 -7.643124 -2.9752028 3.8263428 -3.1708148 -0.6487023 0.8583465 -1.9626772 10.385297 -4.601638 0.5556528 0.30336547 4.4776673 4.8413115 1.5896765 1.0053409 -3.3478434 -0.39623192 7.9905457 -9.282192 8.125668 3.7839284 -3.0237906 6.5516453 2.8587852 1.4262675 -9.571369 3.2532904 9.868464 3.451309 3.2452292 2.172749 2.5283947 7.5812354 -3.4993742 -0.60662436 0.3827736 3.184972 3.4655147 -2.3019967 -4.2067404 3.9687488 -4.0404468 1.6688392 2.1566048 -2.2347896 -8.761986 1.7319002 -0.6106671 -0.6491793 4.5611 0.9981674 3.2162137 -5.0458508 -5.727907 0.68157446 -6.388054 -3.1846428 -1.7215025 -4.076141 8.992721 4.785834 -4.0197787 -3.9602854 -1.0693955 2.7383647 4.1751003 -0.8323031 -0.6431709 -1.2600665 -0.7260285 4.9788427 -3.6491938 3.8033054 2.5048015 1.5899042 -6.128953 -2.0304177 4.8317184 -3.329782 -2.5849683 2.136953 0.07552554 2.7427824 4.248233 0.18444431 2.9358988 -1.4453655 -1.9919968 1.3419423 4.1495876 -2.722519 1.1570631 3.1264672 5.74219 -3.926416 3.5492501 3.5547237 5.0004253 4.449623 1.7486967 -2.0643036 1.7170938 4.3580775 -0.4111682 0.9209597 -0.8620941 -2.4275458 2.470598 2.3736126 1.8859235 -1.5181233 -2.896821 -0.11885896 5.98264 -8.649624 -3.5756683 -1.4422493 -2.5204647 -5.1210485 1.0591085 -3.235941 0.82578135 -0.44580448 2.976964 2.4068263 4.286265 -0.86975414 0.5899439 2.0525177 -0.16337186 1.7427537 -1.3251625 -3.4190361 -2.9004989 -7.1748867 -6.2901416 0.7799468 -2.4080527 -1.9417523 1.8423367 2.8622217 -2.662801 -2.6069396 2.7453296 4.9993234 3.1247993 0.40075028 -2.1699302 2.3007154 4.283333 -5.327674 0.8432926 -2.648772 -4.2770576 -1.2852376 -4.224237 1.0954633 -7.7169204 -3.2461338 -1.6565647 -0.71119505 3.075955 3.6213021 1.4894614 -3.90807 -1.765598 8.323298 7.9731197 -3.6226566 1.1664776 1.8436694 -3.6880777 -4.514182 -12.070496 -4.260739 -6.303949 4.980208 2.5471117 -6.274194 -2.7940226 -0.43181252 6.808725 0.92169404 0.28353608 -1.1980925 11.253392 -1.4372554 -0.19287339 -7.4656744 1.3419628 -3.1896842 1.3726339 6.271464	Hydrocodone is a morphinane-like compound that is a semi-synthetic opioid synthesized from codeine. It has a role as a mu-opioid receptor agonist, an opioid analgesic and an antitussive. It is an organic heteropentacyclic compound and a morphinane-like compound. It derives from a hydride of a morphinan.
3699362	1.3734212 3.2598815 -1.7848417 -3.0447934 -1.3869625 -2.1737657 -2.4595084 2.8984368 -0.075820595 1.446768 3.8580165 -3.7560241 0.6006593 4.847291 1.1669052 -2.0055559 2.1542733 -0.9008041 -4.25423 1.987475 -1.7731242 -2.5357325 -0.52180755 -2.5826995 0.8245009 -0.003547173 0.115696214 3.7640126 -1.152666 -4.0771523 -0.3834226 -1.3071277 1.6085217 3.1230593 0.22630188 3.649597 0.97600895 2.017167 -0.31037194 1.492774 -0.81589437 2.6621304 2.2103727 -3.6563613 -0.5221977 0.0032907724 3.7389922 -1.6903627 -0.23548657 1.9749925 3.9272513 -1.3531233 1.1752572 2.9183457 0.48573166 -0.99904835 -0.9269581 -4.044486 -1.7440933 0.8886312 0.015542567 -0.2320753 -0.9260174 -0.91001314 -2.182825 1.2205373 -0.14191301 1.5974317 -0.114515126 0.49364647 1.329905 1.1873534 -1.68052 -1.9213992 -1.9884274 -0.94585097 -3.2829933 0.64744663 3.6775208 3.0801687 0.73774904 -2.5029736 1.2065918 0.08259669 -0.80310035 -0.6948737 -0.19654004 0.09559247 1.5725743 -1.3672174 -2.083985 -0.6237315 -0.4393029 1.2670968 -0.04899028 1.58949 1.6495258 0.81386685 -3.0184467 -0.21324113 -1.4100825 -4.5565743 -2.8434043 -0.54826736 1.4039053 -0.3326423 -0.32945102 -4.255003 1.0349228 1.0200255 -1.136745 -0.7970851 -1.7902479 -1.7420015 3.5442698 -1.2972226 3.6576803 0.34153664 0.25413126 2.116708 1.5975546 -0.91413033 -1.7805526 -2.1437938 2.7458246 -3.440891 3.2708144 1.5100622 0.44197062 1.4080164 2.7730598 1.596507 -4.796382 0.84777707 2.5853436 1.8727089 0.51859665 -0.6920574 3.0162873 4.207941 -0.89532554 -1.2868624 -2.6057007 1.165004 4.84306 -3.9850357 -0.5389148 2.0385609 -2.1467574 0.8812381 2.0993092 -1.4697146 -6.2522383 0.007982999 0.08074446 -0.5623367 1.9418639 0.5673759 -0.27258658 -3.3355978 -1.2727824 -0.4315744 -2.3429694 -1.43957 2.4871235 -2.979178 3.3738923 2.888836 -2.5877414 -0.17803824 0.018865775 -0.42014217 3.2699132 0.06304242 0.61780584 -1.8509648 2.7685144 2.9199722 0.007877171 -0.18535456 4.04197 0.72905487 -2.420146 -0.31203806 0.30747876 -0.51185954 -4.283128 2.0130627 -0.80314165 1.224294 3.531654 0.06187727 -0.7515745 -0.7119069 -3.4717069 -1.6475108 0.22183627 -0.98529184 -0.5064221 -1.0985892 -1.5088587 -3.3983617 0.011569217 2.415896 -0.35033748 0.86039245 0.9994357 -1.6631477 3.5614045 2.4863338 -1.4852226 3.0251553 0.71800184 1.3357307 1.9997299 -0.09841205 -1.7262752 1.9057117 0.5913383 -1.6197888 1.1453166 -2.4817684 -4.762316 -0.58684444 -3.8141506 -0.30172223 3.8584378 -0.8959083 -0.35230175 -2.691457 1.9091443 5.8958335 -0.42993146 -2.3000739 -1.2473054 -0.31329173 -1.0178694 -0.14630914 0.74804765 -0.06327173 1.5402026 -2.3479784 -1.8347723 0.12851223 -1.2178926 -2.7017112 2.5446107 2.087459 -2.6238458 0.9663731 0.829777 3.565262 1.9212234 -0.7105046 -1.9138315 0.5395594 1.4698669 -0.58405805 0.95620435 -4.0820518 0.1712442 -0.46875513 -2.256809 1.5999572 -4.199927 0.42183375 -1.0755812 -0.091122776 -0.7074794 1.4269259 0.805097 -0.14146678 1.6485379 3.9307613 3.438152 -3.8680768 2.7212865 2.6921165 -0.26781952 0.023063362 -3.4833107 -2.819836 -2.0129151 2.8080997 1.417181 -2.0680928 1.477737 0.4821915 2.0501542 -0.062333867 1.8036023 1.0604348 3.0992823 -2.9344125 -0.25041533 -3.4948585 -0.009088211 0.7319574 -0.18104135 2.584034	3,4-dimethylbenzoate is a dimethylbenzoate in which the two methyl groups are located at positions 3 and 4. It derives from a benzoate. It is a conjugate base of a 3,4-dimethylbenzoic acid.
70697937	-2.9083037 7.0572248 -3.6077418 -4.3731475 1.6781442 -17.656544 -6.0768843 2.7665584 0.50582516 3.8333755 11.764727 -13.570085 0.7481077 20.226187 14.543615 4.7296934 12.032518 -0.5405684 -23.432024 10.092468 -6.661272 -14.487647 -0.07053891 -10.867087 1.9537419 2.3987489 2.1751623 17.407099 -2.164328 -1.5238439 1.9313513 -4.2984195 9.479049 10.137591 4.5166216 3.137691 2.3178294 4.2690716 -0.46360764 -6.38129 -7.71627 3.169554 0.5911908 -11.41109 5.1040974 -6.867932 13.841081 -7.1660976 4.3351483 18.085115 10.625565 -1.324944 8.014525 4.7624307 0.22886918 7.1209908 -16.183884 -2.4265578 -4.8156695 -2.9369378 -4.8064694 -5.9942045 -4.328264 5.4323034 -0.80476385 -7.000173 4.2690578 6.295455 -3.6199667 5.5615163 6.7928867 -0.7325774 -0.9075939 2.5088322 -1.4738388 -11.1728945 -15.378862 20.675121 15.9890175 9.86376 3.2106879 -8.489955 -1.2634739 -1.5633734 2.7093842 -5.2642226 -0.16748062 -7.3461857 19.376196 -7.0283036 0.117194824 -12.198552 -2.3406076 0.5531541 2.1067276 3.747338 4.301216 3.3609726 -9.616653 -2.3315911 4.997599 -15.98239 -17.90427 -2.655919 14.698441 4.074332 -4.2091537 -5.6737804 5.0287766 -4.99666 -9.66683 -2.256096 -0.9679603 -1.4218208 17.339838 -11.76239 1.1098293 -4.150379 6.189467 13.602308 8.732552 1.598797 -11.829576 -5.6806774 16.226002 -15.826976 10.493719 10.792011 -12.091891 6.380579 1.8126644 3.4173377 -16.9507 -0.57690245 23.033783 12.783946 -2.0998042 -7.1149883 9.136875 15.356372 -7.2152667 -3.337551 -0.48878747 9.165721 19.626612 -13.106048 -4.1195426 2.563547 -15.525249 3.579901 15.771867 -4.178014 -27.959152 6.2484465 -6.2641997 6.0724363 16.79706 2.5931556 -1.1004012 -15.551293 -9.288142 1.4424682 -1.8360819 -6.4882436 11.976077 -4.5940104 25.456524 9.0715275 -6.499114 -12.672463 -2.9687457 5.5005217 14.061535 -4.7183847 2.228839 -1.6289973 6.267935 4.665773 -6.763385 10.495707 4.5652285 -4.0054502 -20.718826 -7.4560456 7.399611 -6.237062 -6.5512977 -0.04836394 -0.36788395 4.445849 7.472012 -0.04275453 2.5655694 2.9132504 -14.014196 2.029078 9.406923 -5.8480678 -2.2155826 -1.4779106 7.465892 -15.951407 7.091584 8.545138 0.56541055 -3.3622289 -3.8277488 -4.542868 9.080333 5.5937147 -1.2736077 10.091133 -2.0824454 -6.3242316 4.3571186 3.6380827 -0.95229447 5.947724 -0.36179167 -9.274112 6.321996 -16.348751 -8.351916 0.568416 -10.755613 -7.907108 6.9802 -3.8898656 2.2165096 -7.758823 12.308104 13.63098 6.740688 -0.44234604 -8.403809 0.009367687 -4.161464 2.968 -2.1049492 -9.533183 -0.50048727 -12.342312 -10.771113 1.2120355 6.1847315 -2.2739792 1.7817692 -1.9148287 -2.2437572 1.4712042 4.1016617 15.889232 1.6072474 6.6329856 -3.9683073 0.7703772 4.8574643 -15.90807 -1.3769035 -5.1873026 -3.1490958 -10.100903 -7.568385 4.533153 -15.639615 -0.075297296 1.9202704 2.5054278 3.4952965 9.84987 6.3234673 -5.8073673 -1.1224939 18.37633 16.201654 -2.5326767 8.705984 9.283872 5.380604 0.46212393 -18.529078 -11.433682 -8.389333 10.519648 13.537852 -14.202027 1.7322342 -3.0479133 16.399872 4.408679 -0.7628228 -1.0864166 16.317055 -1.1191427 3.0875025 -12.867557 8.131379 -10.160412 6.498603 7.1380844	Robinetinidol-(4alpha,8)-catechin is a ring assembly that consists of robinetinidol attached to a (+)-catechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a ring assembly. It derives from a robinetinidol and a (+)-catechin.
3357	1.4230275 7.023479 -6.059717 -2.3924503 -0.2780329 -4.487829 -11.404193 4.996364 0.21407719 0.5117974 4.4810777 -9.124402 -5.681724 14.246273 -2.0418446 -1.4782262 10.04568 0.9403448 -9.375378 8.046449 -8.018098 -0.05040744 -5.700953 -8.047835 -1.3453808 -2.397422 1.246414 7.574076 -2.0772488 -2.5004206 0.7659327 0.74250746 3.4698966 7.8584814 1.1575993 1.8227899 7.661344 3.4540906 -2.9431496 -3.7304816 -3.5978374 0.48203677 2.317774 -4.7303047 -4.208659 0.36569896 5.240887 -6.2393885 2.6106007 -0.52576256 5.204011 0.9252616 1.6712005 2.8072228 -6.179527 0.14714435 -1.5192133 -6.439237 -5.2455397 -4.4249206 4.0194488 -1.4088287 -1.5729231 3.913417 -2.078424 1.6901557 0.6021441 2.8434103 1.1313772 5.167211 -0.083684206 -0.18939954 -2.0059862 -2.2354612 -2.902651 -4.0367846 1.5021628 10.390826 12.9723425 7.458931 -0.47537178 -6.9193187 -0.86716413 4.6694503 2.9595132 -5.9171476 1.4407016 1.9340436 13.853604 -6.9966455 -5.7893186 -6.440182 0.27905846 -1.4098064 -4.4637156 5.438368 -0.53758323 -2.8012056 -5.6977315 5.588936 0.48140597 -6.867121 -6.755755 -1.361046 1.0392396 3.9469283 2.4204137 -0.28631052 -3.146654 4.6819386 -1.8870767 0.5942243 -1.3756373 -1.65935 7.8439493 -7.0556903 -2.3143194 3.040649 4.6121287 7.192016 4.140567 -4.0845428 -7.666265 1.3875768 4.445675 -5.3031135 11.193688 7.6409006 0.15746889 4.645307 7.524317 -1.1972182 -14.714671 7.324133 13.921046 4.0211544 2.3121562 -1.5280334 3.7692127 7.847329 -1.9076093 0.15068579 1.551015 6.0280294 8.3430805 -6.997641 -7.312901 8.247237 -5.3150797 1.5921255 5.035758 -4.6739883 -7.148274 2.1263568 -4.734585 -1.4897561 7.3591123 5.144622 3.014055 -4.9167757 -3.9540107 -3.1815853 -9.850775 -2.8879416 0.8903247 -10.285255 13.177652 2.1165342 -4.2102327 -2.440679 -1.6105254 -2.5250483 11.80506 -2.8595662 4.70817 -2.273298 3.7594628 2.2254534 -4.6059127 3.3882427 8.943792 0.19696578 -3.5585327 -2.139425 7.6323028 -1.8280576 -5.041717 5.2851524 1.134589 4.3455462 10.884522 -1.4194406 0.84004724 -3.208127 -4.9344335 -2.465758 -0.21066512 -2.5196958 -1.8440275 3.4343383 4.8799562 -3.4962757 -1.2157707 0.9944889 -0.54514444 5.384388 2.8167422 -4.931652 5.0079384 4.4491396 -0.6850397 5.0375233 2.7305403 5.336894 9.365519 0.5804213 -1.239965 -1.1222609 -7.8056455 -0.63770807 5.1897655 -8.4334755 -8.550379 -6.3333025 -8.200038 -3.1309142 2.3934057 -3.4048157 2.0906065 -2.586103 1.3019283 7.6787944 1.4847133 -2.9365602 -0.021041494 3.1921804 -1.0007026 3.9525597 1.7642486 -0.7567287 1.105559 -9.291274 -9.376301 4.43232 -1.3810033 -3.1509688 6.5975738 5.252628 -8.285123 0.04263277 8.853107 6.598659 9.360053 -1.5353009 -8.957652 0.5797194 5.898763 -8.335419 4.508036 -9.395665 -2.7330165 -2.9034972 -5.884538 5.5249977 -7.9280295 -2.5765076 -1.585642 -1.6522024 1.8004133 2.9683743 5.415031 -1.1774808 1.6563714 8.732727 13.516544 -4.4826035 -1.3012326 -0.10282998 -6.379088 -3.8686528 -10.658342 -1.0501101 -6.35463 4.334798 3.0781827 -3.4490194 0.059475254 -1.9105082 0.67915225 0.028192027 2.5785575 -2.2301488 12.02196 -5.0809765 2.195888 -10.279633 2.215321 2.701777 0.6511105 5.7070775	Fleroxacin is a fluoroquinolone antibiotic that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6, 7 and 8 by 2-fluoroethyl, carboxy, fluoro, 4-methylpiperazin-1-yl and fluoro groups, respectively. It is active against many Gram-positive and Gram-negative bacteria. It has a role as a topoisomerase IV inhibitor, an antibacterial drug and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a member of quinolines, a fluoroquinolone antibiotic, a difluorobenzene, a N-alkylpiperazine and a monocarboxylic acid.
56610484	3.0608041 7.01167 -0.7492957 -2.1592789 -1.6394699 -14.455986 -4.029589 -0.28073415 5.134442 5.7056293 4.595665 -7.069657 -4.7592897 11.694518 4.758379 0.29879794 9.408478 -3.49373 -15.360897 10.100852 -7.766412 -10.313221 -8.755839 -5.9007463 -7.198407 3.38519 0.6127035 13.503901 0.040880203 -4.185703 1.6999837 1.5456686 2.8737264 8.279577 12.609992 -0.065743744 -1.3452471 6.60251 -0.66715896 -0.076819 -10.379405 4.074193 6.6087737 -1.5570967 0.074417084 -3.2216694 4.1775217 -0.8618421 -2.5448186 12.747176 6.846633 -3.422528 6.3839245 0.15509905 6.678756 6.0307856 -4.217223 6.5342417 -3.3740015 0.4607833 2.8108084 -6.3627844 -2.930584 7.640924 -4.91732 -1.2744552 2.3480105 4.5426435 0.9005268 -3.9397256 -1.7367209 4.971005 -5.0207176 0.8605427 2.5759015 -8.818723 -11.314188 13.208249 5.459719 6.54457 -4.3847985 -6.3564014 -2.968575 5.977492 4.0553517 -7.0809393 5.084785 -2.5712569 12.438066 -5.6152873 2.6802936 -5.2012153 -4.5065055 3.4413009 -2.088861 0.31476828 1.55372 1.6722512 -4.646586 -3.122764 4.0526195 -9.4274435 -12.966982 0.1629911 10.493341 4.76217 -6.407395 -7.0981956 -3.2624965 6.10828 -8.196332 2.3274505 5.827063 -1.5131818 12.261452 -10.352301 0.10729982 2.5018642 8.018533 9.650222 5.4885874 3.1396015 -7.614676 -4.8635893 10.135304 -15.963542 13.522987 7.7327695 -9.172784 7.7582216 2.2329454 2.7807834 -12.642508 6.640236 16.574747 6.2525816 5.6566443 0.116484955 11.199721 11.107041 -7.811539 -0.2230653 2.5919244 5.374451 10.861721 -7.149038 -7.4130664 8.799633 -9.199866 2.9372504 4.262043 -1.0042586 -8.967077 2.3459234 2.1920617 2.4211419 12.350714 4.5394273 10.010872 -7.191223 -12.942323 1.2832354 -7.5798206 -2.8147852 -3.5868797 -4.250454 20.282911 5.187663 -6.9262137 -4.010765 1.2834115 5.1917415 6.3666 -0.52781963 -2.397101 -1.7707177 4.087529 8.914567 -4.6467924 3.4927094 -2.6234393 4.014682 -11.936964 -1.5286438 5.2951045 -2.50994 -0.94958067 -4.4915357 1.0110538 1.9561092 9.593007 4.243478 4.6113625 -0.59621423 -1.3641462 3.2652407 6.129598 0.037599355 1.7222424 2.2788858 4.327109 -2.6858962 6.3221903 9.68765 5.0932183 3.8312101 0.62504107 0.871456 2.0436473 8.1022215 0.11287325 0.4568615 -5.7318344 -4.591904 2.32038 5.8205366 -1.0868987 -3.2558062 0.25829145 -2.6315145 3.7098863 -8.029779 -5.282183 2.7332132 -1.6669213 -8.617001 -3.6422567 0.32917172 1.4791436 3.1728435 0.77353615 3.4893265 5.4439144 0.23091616 -1.4341043 3.7303705 4.909774 1.8000678 -5.034822 -6.7080855 -5.8445454 -5.476161 -5.3987994 2.2924473 -1.1105566 -1.3818002 2.3850284 0.7351353 -3.6914072 -4.3423285 3.3796866 4.71865 -2.9549327 5.0297613 1.38976 8.435314 5.015257 -10.866224 -1.258575 0.9469499 -7.6436787 -1.5527645 -3.2241905 0.74887985 -7.6358333 -5.435963 3.064692 0.28422982 7.4017076 1.6782589 -0.9135194 -1.5942785 -1.6858779 8.65275 13.737035 2.1243281 -0.8595835 -2.655738 0.040715456 -2.313696 -7.758888 -8.152866 0.36274642 2.3018777 4.58403 -10.143987 -7.901981 -4.072612 12.468409 4.376572 2.6060026 -4.1272736 15.364754 -1.073796 0.065227866 -13.135098 1.3092785 -6.3750024 4.909238 6.1237955	17alpha-estradiol 17-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 17alpha-estradiol in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 3-hydroxy steroid, a member of phenols and a beta-D-glucosiduronic acid. It derives from a 17alpha-estradiol. It is a conjugate acid of a 17alpha-estradiol 17-O-(beta-D-glucuronide)(1-).
3247071	-2.8798976 6.3599935 -1.75112 -9.185189 -0.46035892 -12.451998 0.8687698 7.5900965 -12.147184 7.430547 7.491512 -13.527624 2.4569786 -5.272631 -1.6601425 -7.5514483 -0.38709956 -0.8154229 -15.466768 6.817882 -12.850994 -9.971279 -5.9165154 -14.343447 -5.9712944 10.397199 5.0971174 7.646665 -4.0243073 -12.914889 0.11259853 -3.2750196 -1.8906493 13.37159 9.84974 9.341419 -5.6707435 12.79951 1.3282536 13.466092 -3.421902 -7.446629 -6.18742 -2.773165 -12.984935 5.423613 -0.25481182 1.2886249 -6.368119 9.163254 8.5573225 2.1337252 3.1755147 7.5659895 8.941838 -1.2133424 5.2358103 0.9571571 -1.101615 -4.889685 -5.4998446 -6.952892 11.850758 12.004352 -7.537381 7.639431 7.0292387 2.9156938 -0.355047 -0.8590341 2.3877447 7.6735 -13.106405 2.7474985 -7.8076596 -0.5299095 -3.9819708 0.5449952 6.61351 9.244379 -12.80641 -4.6770205 -3.5274482 8.605038 7.9698763 -5.0926266 3.9436378 9.770591 10.599066 0.7938812 -0.10759769 4.720676 -1.8772137 5.079751 -4.2423806 3.0164957 -0.14373392 -3.2007654 0.38054764 5.236252 6.2878156 1.9722042 -7.1248803 -5.8078437 -2.2749655 -2.991586 -3.6860547 3.6217866 -0.92437327 10.23894 -11.815924 -4.7599034 -14.677444 -1.0191143 0.15301873 -2.9859273 1.6887901 11.269615 2.1515346 13.2373495 8.198321 1.5084437 -8.53066 -2.2310238 6.3904023 -15.649743 17.21356 14.449331 -2.3943093 4.815734 20.49348 -2.9509213 -11.616875 11.105456 11.302225 -3.449554 -1.9070491 -2.7308617 20.409536 -3.0614164 -7.290278 -2.0442572 3.4438145 8.511082 11.434646 -16.262953 -2.5760279 8.897502 -10.248018 -0.3972332 4.0260577 -3.5247357 -10.540385 5.8862414 -2.0550344 -2.8767061 12.687091 4.734416 12.512225 -4.6893377 -12.822392 3.225993 -7.354712 -8.527986 6.026041 -6.962139 15.99839 11.247993 -5.725842 3.3076563 -2.0030744 8.913693 2.9092922 3.125245 -1.5253303 -7.416231 20.559174 12.710441 -19.939701 -18.282959 8.637336 -3.3147988 -11.699225 4.438506 10.3501 4.1436696 -6.2301564 4.4603934 6.4912395 7.2736907 11.759921 13.241988 2.608088 -5.1819477 -1.4042538 2.6685991 6.60053 5.950273 2.8262699 -0.72237945 -6.7327585 -6.4806485 4.527551 5.07836 1.8406813 -6.136938 8.293924 6.4183693 4.3018646 5.4274964 2.0403824 6.549116 7.802232 -4.0104165 7.3194275 2.4646044 -10.762366 1.854561 8.665506 -1.2214353 -3.290263 4.099566 -6.8474817 7.753407 -18.329575 -0.35720098 -4.535845 3.3008783 -9.108792 7.254056 0.9694849 5.4940004 -12.292135 -4.923188 6.2972465 5.8947835 5.451583 -3.5185263 -2.0783103 0.45166612 1.0545021 2.9441192 0.55045074 -3.3663387 1.51334 -4.3459744 -1.1838924 -2.0051079 -9.310817 6.4530478 12.270686 1.294559 0.4767424 11.315444 -4.3302703 -2.4078035 11.649849 -9.166321 2.591082 0.89107084 4.225025 -8.984189 -0.07224847 -2.3064065 5.1728144 5.215493 11.606155 3.0233376 13.288284 -2.9645047 -5.86139 -0.49457997 5.3820877 3.579386 12.196596 1.0509725 -4.689255 -0.89618844 0.7941881 -5.91151 -12.672891 -1.946775 -2.939937 2.1681826 11.912465 0.5017742 4.087868 1.2948034 7.046578 1.7082282 13.268052 -3.1909513 7.5204883 -5.262738 -2.860627 -11.931387 4.469056 4.693367 12.033594 3.344483	Coelichelin is a tetrapeptide hydroxamate siderophore that is isolated from Streptomyces coelicolor. It has a role as a siderophore and a bacterial metabolite. It is a tetrapeptide, a hydroxamic acid and a member of formamides. It is a conjugate acid of a coelichelin(3-).
5460989	3.2157052 3.380725 2.0460346 -6.7793117 0.5465355 -3.8407805 -2.8988488 5.1244226 -5.8050394 4.351069 5.772264 -6.765613 2.1538687 -2.7177298 -1.7687114 -4.8075776 -0.33070838 5.4685535 -7.6695447 -0.90604174 -4.482699 -3.0990193 -0.13208856 -11.997271 -2.277848 7.387198 1.1415313 8.627369 -5.1175175 -5.579812 -0.25677955 -5.613211 -0.6684681 5.565504 7.2728367 5.3673606 -3.8462512 12.512891 -1.9119823 7.7059946 -1.500244 -9.107998 -0.09312472 -1.6416081 -8.963351 1.3399326 -2.159075 2.356253 -1.3877692 4.6720605 6.8898997 3.5946808 6.3984303 6.1452184 3.6851096 -6.6509566 1.298399 -1.8704937 0.68923724 -2.918938 -0.87885576 -9.36041 -0.31397134 11.141625 5.7431235 0.57899964 -0.3924247 -1.6580912 4.004075 -3.927857 1.0443275 -1.8214923 -4.5145555 3.9398355 -2.552034 0.7173066 -0.84107274 5.118022 1.6820964 0.80365455 -5.611864 -1.9920046 0.6627401 6.7431617 1.6156774 -0.14954734 1.5519164 2.8441086 9.513786 -5.740311 2.0867815 6.6720543 5.8527913 -1.580055 -0.39600906 -1.1095861 1.0972595 0.050811224 4.6074085 6.184792 4.6582794 3.4718304 -4.799721 -0.877107 -8.746641 5.487328 1.5230824 0.47759938 4.3052197 7.7820554 -4.390176 5.2585444 -8.501845 -2.02278 0.5079453 -0.23456782 -1.4171228 3.3974154 5.815022 8.94574 11.915924 2.3788197 -3.8669796 -0.52428544 3.7729564 -14.24774 6.033992 10.141099 0.35967466 6.2167773 10.689685 -7.6446867 -3.5445147 2.9083052 5.989059 -2.5821502 4.6185455 1.8904339 12.53028 0.15009284 -5.708316 1.4021618 0.79057765 5.0643673 9.354995 -14.065246 -4.39648 9.530942 -7.4095874 0.86329603 1.4160684 -0.49429598 -7.4057627 2.121479 -4.261337 2.8495464 4.594509 8.807358 13.206786 -0.73107684 -10.364207 3.4614997 -4.3594694 -6.958618 7.3932853 0.048595197 3.6292007 9.205972 -4.483784 7.030116 3.2873294 7.393142 -1.2570802 1.7695369 -1.755705 -0.3509912 11.551355 4.0275536 -9.769829 -10.977316 2.0207644 1.8478681 -3.9419215 1.3180717 6.7213397 3.7344384 -2.9182458 0.5770447 4.5833697 8.614933 2.2720969 12.236278 -2.7100222 -0.6795281 -1.1981845 2.3634288 1.9086783 6.2834635 5.082572 1.3253676 -6.1855345 -0.2833862 3.2758703 3.2132099 1.1675509 -7.2938976 1.098728 -0.17375219 0.92955285 0.33463746 -4.761909 0.03202611 5.126659 -9.230583 2.0729954 -3.0786562 -5.9588404 -3.4708223 7.485723 -3.1882734 -3.118405 6.354025 -5.4702215 4.712327 -16.874163 2.3654513 -4.2535605 -0.36777645 -6.2762127 6.0653105 0.38784605 1.5252396 -4.6821017 -4.258897 1.3662937 0.5046929 10.6671295 -1.029829 -3.7833333 0.08307842 -0.9018283 -2.74981 2.4293606 -2.3066196 2.4687245 3.271426 2.0605452 -1.026749 -4.153726 7.9786205 6.631789 -1.0420064 -1.58259 2.3993776 1.7271305 -3.0553207 7.019149 -6.38934 -6.6672363 -5.220416 2.4459174 -5.480106 -1.2241226 -3.8240914 4.2380013 0.9966 1.1905485 -6.183822 7.555132 -2.886245 -5.4964404 -3.2360702 2.599053 3.497766 -0.5866802 10.17721 -2.3353457 -2.630012 5.843388 -4.827705 -5.9110518 0.4155084 -3.363717 -2.920304 7.8865848 4.5486217 1.7673447 -1.8726193 6.062174 5.9444833 8.4462185 2.9188108 4.9251804 -0.22183572 3.232397 -5.3912888 5.0643954 0.28324237 3.9585536 4.3609505	Gadoleate is a unsaturated fatty acid anion that is the conjugate base of gadoleic acid, formed by deprotonation of the carboxylic acid group. It is an unsaturated fatty acid anion, an icosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a gadoleic acid.
40488256	0.94111174 1.9031341 -0.92271245 -0.061254233 -3.5581284 -1.9595996 0.31701148 0.120939225 0.3586607 1.1582274 0.8257933 -1.0321838 0.285969 0.9814927 -0.10081057 -0.43780452 0.8409368 -0.13876562 -2.9627645 2.9576957 -3.541017 -2.6976013 -2.161033 -2.174362 -2.3766735 1.6391236 0.1737504 1.6557657 0.023695678 -1.4924479 -1.2617619 -1.151454 2.014888 3.5197184 4.042608 0.58797747 -0.5503679 0.47873765 0.88797575 1.2242666 -1.9373121 0.3807788 0.6472601 -0.17802753 -0.34829858 0.786724 1.499891 0.0638713 -1.5456319 1.9497533 2.6593285 -2.0205574 1.6754503 1.9625047 2.4694936 0.8309231 0.4093551 0.27713338 -2.1694648 0.8191533 0.8131769 -0.14980629 -0.19921723 1.6842445 -2.1102006 0.423341 0.32046044 2.468062 -0.061561804 -2.3157523 0.7308943 3.4866695 -3.445746 -3.15069 -0.45609662 -1.9372156 -3.035153 1.585837 1.8224969 1.8672962 -1.2859378 -3.0362487 -0.25877342 2.0722303 1.0569841 -1.4320103 0.88352346 0.5914169 1.6352327 -0.5236143 -0.5987453 -0.26784414 -0.54767036 1.2958293 -1.9276522 2.4538417 1.2361957 -0.97635365 -1.2034158 -1.4081947 2.4801855 -3.5225103 -3.0659893 -1.2180928 2.6356606 -0.86462927 -0.3484167 -1.1794975 -1.0106543 2.2078717 -0.87272877 0.05108303 -0.24197398 -0.40251392 3.3301888 -2.430455 0.7745044 -0.47685254 2.3735054 1.7168397 1.2373102 -0.98921794 -3.202176 -2.268601 1.766522 -3.5760694 4.478681 1.5452129 -0.94442606 1.7571045 1.5635309 -0.3418361 -4.8146267 1.7736111 4.7242417 0.9800951 2.8075428 -0.44373915 4.2494392 3.149274 -0.87723416 -0.68742853 0.2538144 2.967292 3.4622698 -1.3755026 -1.7034549 3.6801038 -1.0348506 1.0267105 -0.28198084 1.0897065 -4.4671035 -1.249509 0.6178358 -0.8804021 5.223638 1.2111036 1.0501959 -2.5275116 -3.3925364 0.7828951 -2.9528813 0.021947868 -0.24684486 -3.804538 5.116326 2.5598855 -2.327483 0.4104157 -1.0699329 0.58722335 1.5611211 -0.3570825 0.95070434 -0.8706898 1.4588852 3.2991838 1.2022703 0.5407476 0.91565394 0.46778166 -2.5193691 -0.3250545 0.9203142 -2.374317 -1.8276772 0.3210997 1.1469158 0.39153993 4.042067 3.884854 0.69387734 -0.6437155 -1.9783846 1.2553883 1.9855373 -0.43399867 0.34762534 -0.39702523 0.04201053 -1.0502639 2.784254 3.46237 -0.41109443 0.66862667 0.8513224 -0.72952527 0.1942755 2.880892 0.71549696 1.9623538 0.29964626 0.25253433 3.7042925 0.82287455 -0.88844436 -0.7201823 -0.2192074 0.76145136 2.2344446 -3.0882516 -1.2558159 0.87608016 -3.5544097 -2.31362 0.19650096 -1.7173601 -0.55496174 -0.5191331 -0.18764068 2.365123 0.80192196 -0.45803505 1.3179446 -0.15493397 1.4972354 0.6134459 0.49706903 -0.57909924 1.4800547 -2.8365138 -2.5013585 0.49196586 -0.24643122 -1.7698674 1.2905487 1.4990306 -1.8877192 -0.72445965 2.5875072 1.4694216 -0.060926244 2.2774224 0.27293104 2.0451787 2.0318816 -4.12552 0.3735725 -0.95915556 -2.1160643 -0.6931877 -1.6469414 0.31550077 -2.8265345 -0.092777565 0.91566193 -0.10458256 3.2822938 0.7618474 -0.5098074 1.5797181 1.3526263 1.8833127 2.838913 -1.5712417 1.9545913 -0.17333516 -0.8226398 -0.87517923 -1.3297025 -2.048772 -1.5622334 0.37162945 2.4065971 -3.3908706 -2.2194982 0.23565848 2.3092022 -0.08369098 2.5581644 -2.2123342 3.6588817 -1.9256799 -0.14115141 -3.3451605 -0.055617273 -0.89502454 2.048966 0.42483667	5-hydroxyectoine zwitterion is an iminium betaine resulting from a transfer of a proton from the carboxy group to the imino group of 5-hydroxyectoine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 5-hydroxyectoine.
107758	3.0324855 16.024239 -0.2672814 1.4910779 1.944574 -19.424736 5.4322815 7.009169 8.633689 5.3816376 5.421665 -5.5679197 -6.202785 10.355551 2.1631904 -0.08309555 5.817858 -2.3695924 -21.117203 14.942141 -10.377332 -13.140662 -13.74493 -2.5800936 -11.902432 1.8107919 0.7486239 7.0221543 -0.56109893 -2.249001 -0.8195693 3.214681 3.250196 6.8542013 15.295475 1.7051628 2.2364335 8.681132 -1.3341043 -3.4366481 -9.8991785 5.2289953 -6.31256 -5.343022 -10.256194 1.6748271 3.3899744 0.4014542 -2.0750585 7.438911 11.806718 -2.2201076 7.905427 3.6148052 14.408574 -2.1963627 -2.8263736 3.6744611 -9.670333 -7.6379194 5.6744165 -7.934579 7.025447 14.148163 -3.981758 3.189813 0.73701775 2.2258384 4.111458 -1.2802032 0.07492084 6.164965 -14.344348 6.988297 2.9412963 0.38146177 -14.750603 8.924889 0.39875215 3.2775218 -2.8743217 -6.8300486 -2.9490433 -0.20076275 -2.2969618 -1.0199482 12.090843 2.7407353 9.576985 -3.784714 -2.647415 -2.467596 2.595398 -0.19724216 -4.634151 -0.9239321 14.423293 -3.1876836 6.1453457 -2.089571 11.418553 5.542589 -12.843993 -3.9329484 2.3362112 -3.1540892 1.1276026 0.7078264 6.1654615 7.56625 -10.47153 -1.1919136 -0.06466008 1.5982709 10.303634 -4.8300576 -2.4521708 0.024141237 7.7980556 5.014211 8.781576 2.8180313 -20.512732 0.99575907 3.6858563 -10.670443 13.833014 9.283565 -7.3455834 9.728665 4.0394526 5.609356 -10.768499 12.580012 20.138767 0.98426634 12.766091 -3.0947142 13.998046 10.916008 -1.2435422 0.9461212 -0.25163925 4.9869967 18.176064 -9.689344 -4.8293233 16.394539 -12.442891 4.4678693 13.521785 2.9143894 -15.134281 -0.892185 -2.0672784 7.9227133 18.251509 12.124294 16.025787 -6.0844736 -9.77577 3.1273766 -15.119636 0.8869914 3.154644 -6.191826 23.518433 2.735176 -11.491493 -3.0171437 9.930794 12.341128 9.285096 -3.3679872 -1.9334794 -1.5284861 14.121678 6.3052516 4.492256 2.7624602 -6.8030705 0.46014178 -6.974119 -1.2701346 6.639453 -0.9692468 6.411816 -6.302656 1.1852139 -4.1593 6.1499515 8.506739 7.4530606 -1.9141283 -1.2716459 7.664326 5.424412 -0.7551283 -7.700758 -1.1668285 -5.7034597 -4.638151 10.986737 9.025464 8.128381 5.3508034 -1.1347827 2.989006 6.2510185 13.461766 4.007135 -0.0023934562 -5.916889 0.17187604 -2.31601 3.7252696 -3.3554697 5.705511 10.855908 -2.9486618 -8.506449 -6.120935 0.08493677 8.701603 -2.0901666 -11.438845 -6.4755177 2.8385115 1.1438992 -1.1314561 0.89875394 5.997057 -2.0657763 3.9853575 -4.9594445 -1.9285502 10.258519 -4.977 -7.308645 -4.4975305 -1.0660231 1.8753963 -0.5268382 -1.6276169 10.831836 -2.047338 -5.730389 -5.7029243 3.1238093 -4.3729963 2.8292837 0.6080631 -2.3177896 3.8399503 3.3170452 7.069659 -2.9910414 -14.043489 -3.1173248 6.091085 -6.3056173 -3.503148 1.1685228 -0.79433715 5.934964 -4.187956 6.6770167 -1.6799471 2.2252855 -4.907501 0.17027156 6.1040387 4.810161 -11.47988 13.1315565 11.009608 -4.3709846 -14.781624 1.7630241 3.6187508 8.327125 -7.6330075 -6.050483 -0.6191349 4.903039 -11.724551 2.025413 -5.599139 3.3206034 -2.8673482 0.994202 -10.732049 8.882844 -3.3146572 0.56470543 -8.403831 -6.788899 2.531603 8.300902 5.2387037	1D-myo-inositol 1,3,4,5-tetrakisphosphate is a myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 3-, 4- and 5-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3,4,5-tetrakisphosphate(8-).
5497154	3.39078 16.684416 3.701796 -8.473234 -1.065618 -18.197838 -10.601893 2.9117699 -6.528343 13.160047 15.261543 -12.544807 0.009988368 5.728032 4.461867 -6.676343 8.161813 6.9518547 -29.54465 7.42184 -7.001042 -11.80473 -3.833098 -15.847816 -11.096159 11.376172 2.042095 20.300697 -5.7097135 -13.984082 1.4325389 -11.007539 -4.3191996 12.052175 26.10493 9.403784 -6.354238 21.826855 -0.51169205 8.044619 -5.896706 -10.435097 -0.82683134 -5.880441 -15.392357 0.5792524 -1.7874817 7.242728 -3.91528 19.733408 17.568525 5.680098 16.501097 7.5467663 13.210556 -7.6951184 -2.630914 2.6595795 -2.6461556 -6.474034 1.8973665 -18.709904 -1.638452 20.451342 3.118651 -0.2460315 5.441488 3.2249346 8.48277 -14.444305 3.4971867 2.2113597 -11.9362135 6.453819 -0.88338566 -1.0886986 -12.213391 19.333595 4.3019457 6.227497 -9.909706 -4.0369153 1.2475787 14.87436 7.162251 -1.0177256 6.7450223 3.0075777 21.884409 -16.994 4.4714274 6.2429037 12.700291 -3.176202 -3.7158806 -2.873519 4.6828265 2.8744771 4.2549615 3.6360052 9.820788 0.9913726 -15.629148 -1.757947 -6.6538486 9.205224 1.2912791 -1.2147553 5.3219304 15.548254 -10.516623 3.6620448 -14.900579 -6.971633 7.7299795 -0.34783524 -10.220133 10.868033 14.754461 15.626926 24.541458 2.0890098 -7.5805655 -2.7626214 16.591316 -38.314636 23.747568 24.135897 -9.749237 20.368425 17.865961 -8.59813 -12.700803 12.554158 24.810093 -0.30659175 9.713329 3.093266 24.819174 13.389534 -10.320784 -0.8538321 3.2462418 9.474985 26.433708 -25.420649 -9.377307 22.25228 -18.987047 0.641845 7.413728 -1.0236208 -21.120409 4.31498 -7.2747917 6.595393 14.308638 19.367434 32.450695 -8.729834 -26.508293 7.8162236 -9.548701 -11.303003 16.8126 -0.44816878 20.778107 19.163998 -14.0788355 9.881477 7.5817947 17.640818 2.6091497 3.4409802 -2.0971086 0.5385722 24.408863 11.934081 -14.170823 -10.416827 -2.5748942 5.987001 -13.593236 -0.16374077 12.261492 1.3077056 -5.4022036 -1.8098052 8.6073885 11.206198 6.4024806 21.25678 1.4550611 1.9009577 2.128883 8.643091 10.338428 10.506239 9.033669 6.1108313 -5.3459425 -2.5395114 7.055644 10.056802 7.539018 -8.789065 0.7750385 -6.0327373 2.0536652 2.2987008 -5.420754 2.3297 8.090926 -17.838432 1.3941925 0.9384859 -4.456192 -8.013101 13.688931 -10.42126 -5.3961563 9.8219 -11.185521 11.757184 -29.191214 0.48194665 -15.344629 -0.03942705 -6.8887897 8.765165 9.195146 5.6917605 -1.9479755 -11.174481 1.9613372 2.3474896 25.907595 -3.7226787 -17.750757 -11.081279 -5.623369 -4.7146163 1.062846 -4.74271 4.9398336 5.66898 -0.10372624 -3.6808815 -7.423001 13.458925 15.272172 4.1279054 -7.1691756 4.7248254 11.013466 -1.9541955 15.802588 -14.56498 -16.37917 -6.986578 1.9184246 -11.869505 -3.968368 -6.273147 5.646229 -1.795756 9.330704 -6.6130733 16.094414 -5.637533 -8.842366 -3.2421384 0.6731416 4.1310134 8.303562 26.920197 -3.065833 -5.2996764 16.18187 -4.938826 -9.650782 3.4998677 -3.4538677 2.2214665 18.150154 6.0799174 -1.6114234 -9.00438 16.971106 12.4939165 9.167484 0.6896919 20.266178 -2.364874 9.754637 -13.148669 7.6839595 -2.359391 5.743145 9.093017	1-(9S,13S,12-oxophytodienoyl)-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol is a 1,2-diacyl-3-(beta-D-galactosyl)-sn-glycerol in which the 1- and 2- acyl groups are specified as (9S,13S-12-oxophytodienoyl) and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a plant metabolite. It derives from an all-cis-7,10,13-hexadecatrienoic acid and a (15Z)-12-oxophyto-10,15-dienoic acid.
91851487	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076033 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.056218 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.1068673 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.6275063 11.929899 0.5018766 17.737722 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.723725 1.2086354 -8.1484165 -18.997438 14.477346 -2.034885 2.149269 -8.80338 -8.832501 -6.0497727 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675827 2.2456665 -0.8849635 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127233 12.198043 5.784292 0.05041632 3.8765006 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763753 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465326 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275757 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.14635 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.4190532 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915823 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.6887306 -0.17064294 10.499933 2.9981654 -2.3677132 -10.28207 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558532 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.395242 -8.576841 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264683 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.2984996 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Alpha-D-Glcp-(1->2)-[beta-D-Glcp-(1->4)]-alpha-D-Glcp is a glucotriose that is alpha-D-glucopyranose in which the hydroxy groups at positions 2 and 4 have been converted to the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp and an alpha-cellobiose.
80092	-0.4801641 3.5130978 -0.74541533 -0.8366941 -0.6562672 -4.893996 2.056704 3.6845582 -0.7800409 2.8549578 1.5815727 -3.788568 -0.6468899 -0.74440897 -0.12727374 -2.016192 2.0573146 -0.6736066 -6.439997 4.3106284 -3.040161 -4.1844687 -3.205647 -4.3878903 -1.7615662 2.7911565 0.10268153 3.0978947 -1.2366751 -4.752882 -1.8377283 0.45772016 0.8867525 4.0175557 2.2184985 3.4415238 -0.5827043 7.1274924 0.72682273 3.20397 -4.3114724 0.8327378 -2.3111506 -2.3885925 -4.1653743 3.1944113 1.5442722 -1.3078911 -1.469516 1.2100827 3.5787501 -0.5561372 1.4997953 3.8225002 3.924592 -0.21504757 1.4043986 -0.34061044 -1.6309483 -2.387043 0.34155574 -3.1858704 3.4968147 5.3582892 -2.000287 1.4275014 1.4436761 0.41189563 1.7303343 0.5107962 2.0728946 1.5897188 -5.602974 2.5120118 -0.9500959 -1.3438759 -1.9159673 1.3335066 2.3855987 1.5329908 -1.3472391 -3.4530895 -1.9574528 1.1044835 1.2402759 -2.1443226 1.6977925 4.5215793 2.7756574 -0.7797064 -1.2460561 0.91779596 0.9677988 1.2082043 -1.8381832 0.64647174 2.250879 -2.940631 2.582909 -0.009921163 2.7370534 -0.20607953 -4.2292213 -2.2101545 -3.1863928 -0.637984 -0.9592999 0.46006197 0.8647227 4.171599 -3.69968 0.10250887 -3.430376 -1.0542325 1.554754 -0.74187857 -0.15429008 2.5267072 -0.48724893 3.3532107 3.136472 0.9034937 -5.5606394 -1.374288 0.48239613 -3.9873092 4.9349475 4.3250175 -2.0612285 3.3706408 4.118138 -0.31524083 -4.926519 3.460126 6.278761 0.9334852 2.2524552 -0.07591866 9.328878 1.5566804 -2.3901355 0.23598826 -0.580921 2.4111357 5.367175 -6.7519865 -1.7009327 5.166925 -2.7071767 2.1767817 3.6314058 -1.2296087 -6.1507726 0.34378713 -1.4219091 2.3905916 6.755327 3.9039502 5.5807524 -1.116037 -5.659987 0.49853563 -4.7368965 -1.4277184 1.1322097 -3.6065514 8.054504 3.627008 -3.2032816 1.4814614 2.3967943 1.8101993 4.7771935 0.78487915 -0.0339313 -1.0297486 8.834885 3.8332422 -2.9622493 -0.7067956 0.8189422 -2.3032846 -5.2122273 0.5607452 3.5111783 1.7721448 -1.8800261 1.6199074 0.63698834 0.003522098 4.836629 4.3260255 1.8906133 -0.6035733 -1.4635589 2.1537447 4.1130905 1.6400311 -0.59875965 -0.8959912 -5.013061 -1.7007012 2.1854198 3.747747 1.1360781 -1.1536717 1.843842 1.8491421 1.138918 4.3513107 0.5598906 3.1421444 1.4574847 -1.4884231 3.8154025 -1.0504905 -3.5177968 0.7495135 5.179279 -0.22627056 -2.9412436 1.1679679 -2.640124 4.6107373 -4.294689 -1.8586047 -0.23637477 2.8516028 -1.3337382 -1.3192238 2.0677156 2.5008392 -3.8735642 -0.8804358 -0.41172278 1.8126057 2.5437331 -0.7875258 -3.0700617 -0.33476382 1.4451914 0.967815 -2.211717 0.7528851 1.9393034 -3.91663 -0.22667295 -0.040324967 -1.9401538 -0.5686629 4.861072 -0.284388 -0.1782653 1.6610327 -0.59407246 -0.49832025 2.8717327 -3.2368054 -0.16882214 -1.1501014 1.3750534 -4.0698805 1.1693363 -0.23429757 1.3673861 1.0019735 3.5837398 -2.54199 1.745437 -2.1615002 -1.4996042 2.7992463 5.114614 0.13493678 4.9057565 2.622363 -3.5361357 -3.6658473 -1.5305135 -1.0626707 -1.7841125 -1.5721433 0.16881856 -2.1448781 1.4861696 -2.3346095 3.1331198 -0.9253338 1.8240153 -1.1041741 3.7830482 -3.8454995 2.9754586 -1.9175298 0.39962953 -4.228685 -0.20311168 1.9351416 6.3442454 3.14671	N-(phosphonomethyl)iminodiacetic acid is a tertiary amino compound that consists of iminodiacetic acid bearing an N-phosphonomethyl substituent. It is a glycine derivative, an amino dicarboxylic acid, a member of phosphonic acids and a tertiary amino compound.
197202	2.0892181 11.537171 -4.523685 -6.0732403 -6.478157 -18.771008 -2.790877 -0.15398291 6.390144 8.230382 10.543442 -10.044103 -8.157198 21.799292 10.238797 1.4213271 17.550934 -2.7566838 -34.996605 16.60712 -8.772208 -20.755322 -9.118712 -5.919242 -8.695586 0.531773 -2.7221718 21.423618 2.3736882 -12.188041 5.522106 -1.7166566 -0.65674424 16.650574 22.75789 0.23655865 -9.286819 15.883063 -3.3314936 -6.015197 -12.844069 7.490324 3.5262687 -10.533989 2.8809657 -5.190236 5.9203506 -3.1025088 2.8594465 22.139393 13.852958 -11.365894 13.330163 4.427772 10.945741 7.953064 -10.473304 5.5761914 -11.810444 -1.7167985 -0.53272015 -5.2850723 -5.4355755 20.88946 -8.581567 -4.494151 6.208546 10.2535 -0.33919764 -0.77163947 -2.4433267 1.9363917 -16.046616 4.979 0.22926816 -12.399563 -23.036188 23.211668 13.844139 16.930805 -14.325113 -6.9666038 -3.2018569 9.437571 6.414129 -8.500728 7.654598 -8.002502 20.563831 -9.492985 -0.768789 0.19704486 -5.649724 2.276574 -6.239435 5.0556927 5.1197305 1.7092346 3.4777288 -6.888777 9.790992 -17.347761 -20.341541 -1.4996991 17.950785 8.157066 -5.5190306 -12.494882 -6.705767 9.649047 -14.961973 0.89970845 1.59367 -2.6239588 22.454908 -12.182778 0.003847465 3.327858 11.850467 11.199285 11.69236 4.8971844 -15.171252 -3.6011202 18.630085 -30.097244 24.544216 8.848796 -14.531236 10.579049 7.023843 0.90271056 -29.693905 19.055103 29.758205 11.859284 7.867974 -3.500371 14.176434 23.464449 -12.767601 -2.7445624 -7.3004117 3.5365002 20.795738 -7.8908415 -11.037339 17.153677 -19.267694 4.2335896 11.916093 2.3848596 -25.993444 7.149071 -3.7553332 1.7887344 22.81285 9.281374 11.359419 -14.855982 -20.3269 1.3004858 -14.835096 0.038851492 3.7661905 -7.5757947 36.83436 17.785788 -17.924046 -7.0693307 6.935672 13.634211 9.818012 -0.98689675 -4.5338697 -4.4491158 12.750684 13.046868 -5.9729357 5.17437 -6.1854043 2.3551354 -16.565441 -1.7152715 3.0957103 -9.445306 -9.036498 2.8782468 2.7970777 -0.08606509 6.1031227 9.112054 3.9446654 3.457879 -2.7392266 -0.31632268 7.57711 -4.3436537 1.5241058 8.566019 6.5888925 -9.070453 7.950418 17.003206 9.713705 2.514723 -1.2055485 -0.7267226 2.6217625 10.329836 0.88092273 5.6855855 -5.712139 -6.4972973 1.0364565 9.152035 3.2916768 3.5256195 -1.7206396 -4.132992 0.56135476 -11.340121 -1.027077 7.65172 -10.816338 -12.277207 -4.3578825 -2.1502512 6.0341763 -1.946944 9.195379 9.080115 7.1032047 -1.8599243 -4.4473276 5.656994 4.2886157 -2.8056843 -11.1765175 -12.674487 -5.494216 -8.258631 -7.830708 0.95722854 2.1756403 -4.054054 6.0747776 -3.7428281 -4.823368 -8.00855 7.3019066 5.872698 -1.4825224 7.437334 5.4088335 7.3185077 6.4171696 -19.193495 0.7238462 -0.14713076 -9.480196 -7.928257 -9.322336 -1.9112107 -4.2324605 -2.2211661 7.0327797 3.1936917 12.633735 4.791892 4.3342533 -7.0245123 1.9571456 10.752453 22.847273 1.8992132 2.5872538 -1.3350487 5.706921 -1.9793079 -17.115728 -14.933972 -4.852258 13.278618 9.022383 -16.599808 -3.7378893 -7.9273825 19.6324 4.6382537 0.21961002 -8.77349 27.581366 -3.937482 2.0594642 -23.182995 4.2765303 -4.9497285 7.744641 13.323826	Aclacinomycin N is an anthracycline antibiotic that is aclacinomycin A in which the keto group on the trisaccharide fragment has been reduced in a stereospecific manner to the corresponding alcohol. It has a role as an antimicrobial agent, an antineoplastic agent and a metabolite. It is an aminoglycoside, an anthracycline, a polyketide, a member of phenols, a tertiary alcohol, a trisaccharide derivative, a methyl ester and a member of tetracenequinones. It derives from an aklavinone. It is a conjugate base of an aclacinomycin N(1+). It is a tautomer of an aclacinomycin N zwitterion.
10241693	0.7783612 1.2192336 -4.701563 1.7137655 -4.500302 -0.90944135 -0.8873064 0.6376773 -2.2536952 6.5251064 4.033211 -1.9156573 2.0445037 5.3076143 4.539958 -2.960114 4.938648 -0.31823382 -6.6003823 2.106614 -4.6750975 -4.248338 -0.9139074 -1.8665475 -1.3360995 -0.4101163 -0.340495 6.2822404 0.6826834 -5.0868664 -1.3747116 0.006429091 1.6070395 5.5550447 3.408065 2.1222346 1.0081004 1.151681 1.1828213 -1.1731234 0.47148436 0.9996682 2.8594337 -6.134869 -0.50370693 -0.30716884 4.313096 -2.9213812 -1.757498 3.2664943 4.4191546 -0.9570059 4.9839325 2.384572 1.059461 3.3972545 -0.2661534 -3.392527 -0.6782998 -1.4515188 4.303429 -1.1604393 -0.08100957 1.8832058 -1.6067446 0.46285895 2.6595347 1.4134569 -0.097205736 -0.7495118 -1.1793762 3.281836 -4.3088713 1.2062849 0.94040596 -1.0246226 -2.3645744 2.4442682 3.1302354 2.2523296 0.5842109 -0.68373615 0.5136581 3.324373 1.2751132 -2.877563 1.9614611 -1.7738812 4.659662 -2.2760482 0.83636516 -2.197215 1.6087941 -0.16842438 0.6026575 3.2027931 0.89724565 0.655072 -1.4281396 -0.71558523 -1.965921 -2.6021802 -0.7755072 -1.2609664 3.1688511 -0.8826585 -1.5451673 -0.7031212 -0.005368188 4.0884604 -5.3063393 -2.904602 -4.108294 -1.476004 -0.84675044 1.4656566 1.4003192 0.101481184 0.25669625 2.7371974 0.8132969 -1.3045017 -1.0791662 -0.75898546 1.7549479 -5.270195 3.0709503 3.5149581 -0.71229595 4.7010384 5.3247705 -1.8206363 -4.8312902 -0.40616143 1.5093375 1.5588207 1.1886104 0.5878247 1.1386398 1.999557 -3.7201564 -0.5177295 0.7541239 2.5952203 5.034754 -3.629562 -3.271441 0.30822238 -1.9181215 -0.06510635 2.2745214 -5.8680873 -6.139589 3.2006516 -2.8035824 -1.5830075 0.8448181 1.049958 0.5156747 -2.0896816 1.2094972 1.2561138 -3.6801932 -0.9480993 1.7791102 -1.3901149 4.811783 3.9178195 -4.577316 -0.1957294 1.2204081 3.234319 1.4653513 0.85215145 3.3477075 -3.5709367 3.1546316 1.5637691 -2.45119 1.9784329 4.1539125 1.1780059 -2.8935862 -1.7542493 0.9606508 -0.6595485 -6.0180235 4.6962886 -0.64066505 1.001196 2.057056 1.5176641 1.4514942 -0.9564465 2.0377622 1.2668024 4.125316 0.31464326 1.3505151 1.890503 -0.20194468 -4.942863 0.62905574 -0.04165937 -1.3421721 2.5515378 -0.6175612 -2.6109223 0.23970735 0.43901134 0.0715279 6.235241 1.7786176 -0.6852665 4.709986 -0.023884987 -2.7921572 3.2124774 1.3252716 0.5780047 2.8078382 -5.300775 -0.7666401 -0.45871294 -4.0569115 -1.252103 1.8776889 -1.1820124 2.4929683 -0.3836879 3.1187108 7.290748 2.7102177 -2.0005443 -0.15370202 0.3668812 -0.42989528 -0.29212046 1.0234058 -4.9230237 -0.9674799 -0.84583884 -1.4524821 0.42314124 -4.5305595 -0.34305647 2.1377387 -0.08690001 -4.8398266 -1.4437914 1.3449574 3.4035633 3.358823 3.3157375 -0.26033655 0.5803946 1.7239766 -1.0414 0.58261573 -1.608248 -1.3050644 1.7149519 -4.446316 0.32516462 -3.5695229 -1.1839836 2.1830573 -3.1570551 1.7201599 1.815992 -0.29862997 -0.57079697 -1.1177348 1.6556451 4.5471077 -3.8193572 0.12540817 4.037819 1.8494095 -2.7531686 -4.517394 -2.6068227 -3.834742 5.052627 4.7151365 -1.3125714 -2.574922 1.3564974 2.9184632 3.261483 -0.4706878 0.324479 5.23572 -1.8442768 0.53103834 -2.0448127 4.00187 2.8017235 -0.8596992 1.6482072	Alpha-(4-hydroxyphenyl)-N-tert-butylnitrone is a nitrone that is the N-oxido derivative of 4-[(tert-butylimino)methyl]phenol. It has a role as a radical scavenger, an antineoplastic agent and a mammalian metabolite. It is a nitrone and a member of phenols.
11273	5.413023 4.9298277 -3.7961433 -1.4792303 -4.6065073 -3.7398682 -4.9669805 -1.6660876 1.9789475 5.668667 7.2446055 -5.5489874 -0.039524242 12.226194 1.4476963 0.6917837 10.7747755 -0.3868013 -7.6588535 5.5228796 -4.570459 -7.1265154 -6.8298626 0.15172926 -5.6224804 0.3470466 -0.62223446 13.295773 -0.38220888 -4.292295 0.9291879 2.065692 -0.10323997 4.7718983 8.689079 0.7654995 -0.85640705 2.780253 -3.9447787 -0.31491005 -4.752058 1.7134507 9.806487 -3.4820027 -0.013412967 -3.424256 3.8778577 -3.2999806 -2.6851327 3.646236 4.969651 -2.885079 2.8606427 0.024341628 -0.31933546 7.4516983 -0.566026 3.8366997 -1.3021531 1.0083628 3.853511 -4.2982864 -4.813007 6.3913107 -2.3295088 -1.1055468 2.562955 5.401885 1.2532092 -1.0821275 -3.1068602 1.1636093 -2.3247683 -2.1531167 5.881522 -6.20419 -1.0521781 9.731978 5.7371864 5.841275 -2.154508 -3.6187005 -0.9897447 6.6564574 2.3608613 -5.6759105 2.5746334 -4.4688134 12.3605995 -6.7235765 4.4314637 -2.542742 -4.5089808 1.6257049 -2.9132204 5.9398603 -1.7344658 0.8233875 -4.1860485 -0.8968687 0.061692894 -11.737387 -8.2635145 -0.0379242 6.122169 3.1802652 -6.3110704 -7.8197913 -5.437747 6.045928 -7.851845 1.8682668 4.3192015 -0.6587544 7.0504494 -4.0232506 -0.22488107 -3.0516133 4.1455026 7.1666727 1.8255063 2.4913409 -4.2315154 -3.9886754 8.49681 -9.06692 8.280392 3.3979688 -2.7385852 8.97591 3.686592 1.3982211 -9.300417 0.66527945 9.248634 3.8994985 5.6645956 4.2341666 6.463319 8.758493 -5.9944305 -0.08389212 -0.24714305 5.910068 -0.9276916 -2.6524007 -6.2694273 3.79541 -2.858521 -0.9098376 -2.6670606 -2.7740316 -7.829115 1.8174967 2.1582117 -3.0473764 5.227779 2.0151317 2.8100667 -4.4086704 -3.199713 2.8063896 -7.348808 -3.6660616 -8.822669 -2.7113428 6.628665 1.0107455 -2.6478376 -3.9126883 -1.8155841 2.8575153 1.5842084 0.44161725 -3.282147 -2.6340055 -1.5696656 5.57845 -1.4639987 5.2987194 -1.2484763 4.3963704 -8.105795 -1.1267568 4.5260944 -0.7806413 -2.3789022 2.5975392 1.0245814 1.611865 5.96849 5.4718556 6.8741255 -5.5598855 0.20681956 1.238173 7.787212 -1.0635506 0.6726881 1.8930154 3.150829 -2.48442 5.475583 6.3264937 4.5354867 6.529318 3.312268 -1.6847928 0.98302394 4.7404914 0.021107012 0.35848916 -2.9520514 -4.308657 3.8439646 1.5590832 1.6362917 -3.893747 -2.0007873 2.808211 5.0819683 -6.811342 -3.779054 0.7010288 0.7069628 -6.666128 0.6109769 -0.9843985 0.22893474 1.5021491 -0.1680872 -0.9924251 5.8294735 -1.9670738 0.7335289 2.847762 2.220529 0.6171335 0.8042432 -7.9444013 -5.5139804 -4.1424017 -6.383646 2.2001548 -5.4109297 -2.1487696 1.5323076 5.8446984 -0.40458208 -4.097835 2.5574992 2.3275182 -1.7606522 1.4170775 -2.0152128 5.97563 6.0423584 -3.3516226 2.987937 0.5905649 -6.550706 0.5815031 -4.9429374 1.4717923 -7.5796423 -5.097989 0.8343005 -1.9910878 4.0939813 0.066324264 0.28686753 -1.2011676 -3.7967775 9.73998 5.769915 -2.036899 -0.9735179 -0.5231587 -3.112227 -7.881118 -11.115312 -5.520618 -0.94882905 2.4397032 0.91306037 -7.8009925 -9.20071 -0.46191338 10.024392 3.6494012 0.4701113 -1.8817877 10.621668 1.3664929 -2.9847167 -9.46398 2.9081693 -3.3534524 0.41564935 5.707026	Formestane is a 17-oxo steroid that is androst-4-ene-3,17-dione in which the hydrogen at position 4 is replaced by a hydroxy group. Formestane was the first selective, type I steroidal aromatase inhibitor, suppressing oestrogen production from anabolic steroids or prohormones. It was formerly used in the treatment of oestrogen-receptor positive breast cancer in post-meopausal women. As it has poor oral bioavailability, it had to be administered by (fortnightly) intramuscular injection. It fell out of use with the subsequent development of cheaper, orally active aromatase inhibitors. Formestane is listed by the World Anti-Doping Agency as a substance prohibited from use by athletes. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and an antineoplastic agent. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid, a hydroxy steroid and an enol. It derives from a hydride of an androstane.
10040121	3.8125668 7.1749964 0.47630042 -5.8427463 -1.0284911 -5.3122044 -4.7841544 3.3823519 -7.684315 5.231679 8.115368 -6.890997 3.3578286 1.4624795 0.9598088 -4.180486 3.7610366 4.056603 -10.84501 2.6542802 -2.7488005 -3.731968 -0.29058498 -9.129368 -4.4238186 4.5698204 3.485249 9.318769 -5.240505 -6.0928917 -0.39655095 -3.707386 -2.3794246 5.3285837 10.140188 6.783409 -0.89725167 7.4692416 -0.738073 5.114956 0.42974433 -6.035629 -0.57962185 -0.7056186 -7.89449 2.8832643 -1.0438132 1.807793 -1.9915066 3.26395 6.1516333 4.7451453 4.860087 5.4090805 1.3776355 -4.33297 -0.846188 0.43252426 1.5377045 -4.225593 0.35916907 -8.459017 0.49552667 9.807132 2.5949144 0.99187106 1.7845407 -0.7279027 3.722048 -6.1604223 4.2062373 -0.809862 -5.040084 1.9473779 -1.7928393 1.7345065 -3.47592 6.3018513 2.9037445 2.8323817 -4.4476337 -0.13059661 1.7714443 8.682692 1.5172904 -2.026514 -1.4002843 0.15782975 9.322127 -5.323845 2.4199018 3.1574512 6.00188 -1.4449884 -0.5486226 0.7855139 -0.82867104 -0.12660655 0.8398373 3.4245205 3.9855075 1.2912307 -5.3137746 -2.2511733 -5.423778 5.3949227 -2.0104256 2.1509311 3.0104024 5.9241276 -4.5784044 1.0233387 -9.063716 -3.9799964 -0.9411228 -0.065712236 -5.037651 6.4017844 5.005415 8.673659 10.320984 1.2465693 0.6552152 0.94257367 5.6844163 -13.467187 7.3039174 10.072726 -3.6253533 6.180404 8.77096 -4.708352 -3.9384398 2.2438407 6.758568 -4.6054435 2.156138 0.87564856 11.565611 2.081626 -3.0408478 0.8504022 2.244827 4.872117 7.9002995 -13.150586 -4.1658673 7.2861695 -6.1384053 -0.28111798 -0.71418065 -2.0749273 -8.512792 3.319352 -1.1856251 0.12654755 1.3629799 8.155451 11.920699 -1.6561215 -9.411008 5.2134924 -1.0501426 -4.906443 7.158029 0.28401887 4.196907 8.189723 -3.0503025 4.706777 0.26567218 8.209672 -0.77877784 2.4109447 -2.288638 2.0556874 11.183241 3.824287 -6.8651757 -6.8654985 1.863543 1.0929227 -6.3999095 0.3120961 6.413893 3.6626506 -4.07642 -1.412563 3.7011733 6.461427 2.8834438 10.088335 0.27572227 -2.611443 2.4417179 4.387873 5.280428 3.5969207 5.4085345 1.472931 -0.8025993 1.4808185 1.4275194 0.7268193 1.9111109 -4.5980554 1.1383262 -3.5969534 3.4224703 -1.1172227 -1.8225559 2.3384583 5.6383553 -7.5495234 3.6001294 -3.0647166 -1.3892862 -5.218019 5.99765 -3.5797856 -2.9648445 7.3202457 -4.632662 4.201883 -13.570252 3.437483 -6.413781 0.62834734 -4.0152025 5.5010934 2.7884257 1.6633064 -1.055327 -4.0024443 2.523248 -1.3473254 6.8527927 -2.4166718 -5.935123 -5.3668165 -2.9658258 -1.6528717 1.7210727 -2.8390994 1.5067562 3.7873235 -1.7102453 -0.7767464 -4.38856 7.671753 7.010295 0.9912489 -0.78712875 2.4385273 2.207651 -4.798186 8.2395115 -2.3770332 -7.1531725 -4.3818965 3.8379831 -5.0797687 -3.0914478 -3.4460785 2.4617054 2.8818727 6.3065515 -3.7579973 6.9157486 -2.3991966 -3.59842 -2.4070737 0.5604652 1.9737147 -0.0034076646 9.736267 -1.5161085 1.1196038 5.515759 -3.9560368 -6.8104835 4.3003964 -2.2968662 1.3986391 6.7922235 4.704053 0.6748786 -2.0804136 6.596368 5.853876 5.7815175 1.5465134 4.693815 -1.4999516 1.6266977 -3.2343078 2.0729911 1.1482438 2.9833307 2.6553981	13-hydroxy-6Z,9Z,11E-octadecatrienoic acid is a hydroxyoctadecatrienoic acid that consists of 6Z,9Z,11E-octadecatrienoic acid having the hydroxy group located at position 13. It has a role as a metabolite.
44472635	-0.21329086 10.624309 -3.9827223 -5.102661 1.0443681 -9.168286 -10.817232 3.4831455 -6.6586328 4.093396 7.0704327 -8.050873 0.33001235 9.06104 2.4291008 -0.5794371 4.7339344 2.9423704 -10.265015 7.3402348 -9.991208 -1.637803 -4.8670025 -8.783455 -2.958842 -0.02534768 -0.54597414 11.480341 -2.91557 -6.382559 0.26241663 -1.0000623 3.5099583 5.251689 3.4844284 4.5435505 4.4518876 2.5495222 -1.7238758 1.3828169 -5.844323 3.7798014 6.183703 -1.5383337 -4.996366 -4.7760363 10.012793 -3.477367 -2.3999016 3.8384085 9.342862 0.42719102 3.3867526 2.7648306 -2.7584085 -1.3817725 -0.6895813 -2.6699796 -6.9197454 -0.03454882 -0.60901487 -0.8484128 0.7405544 4.8836646 -2.4286652 2.1963418 -1.0462344 0.7617193 -0.46663895 1.9505274 -2.1666706 7.081672 -3.697568 -0.42934543 -1.5304775 -2.0467427 -5.374486 8.762846 7.806155 9.261626 -0.36951703 -6.2467575 3.207084 5.010082 -1.5922948 -5.5011425 5.5491138 -3.243949 13.5008745 -5.4145474 -0.9224337 -8.979597 -2.7053874 3.6099043 -1.097141 4.62266 -2.7054212 -1.2955459 -9.028654 -0.9252486 -2.4893024 -5.512835 -9.743081 -4.206008 9.3586235 0.5014805 -2.52634 -6.2366004 -2.3196766 8.356446 -4.9884605 -7.615456 -4.1653714 -2.1149368 10.398643 -8.451342 5.011424 3.6346288 4.02118 7.5641723 0.4313997 -1.2739455 -10.023186 -2.4309995 13.292402 -10.105758 11.442523 8.656132 0.7833022 4.3589754 8.562788 1.7935073 -12.897918 5.3107204 11.062706 2.7783704 -0.38347077 -5.1336994 4.3146834 6.9714203 -2.063284 -1.7634727 2.7048826 7.724552 11.564181 -6.954326 -3.4535968 7.329241 -9.321291 2.588104 9.9594145 -5.065176 -14.518853 1.4731987 -0.90179884 -3.624087 6.916688 1.210267 3.5121608 -10.520713 -4.4465237 -1.6904442 -11.433742 -3.9606657 1.4969971 -7.531189 16.95185 4.453056 -3.5279818 -5.381633 -4.5008044 -3.7610202 9.945484 -2.495442 3.5448117 -6.516726 3.1568825 3.11131 -8.532611 1.358156 9.264308 0.31304857 -5.784758 -0.19750619 8.131915 -0.9555443 -5.4706955 3.3234777 -2.013929 0.5784239 13.532407 -1.6873366 1.0274999 -6.547856 -6.5122104 -0.34416652 4.044607 0.5745839 -0.046836082 0.021641478 3.8212388 -11.483139 3.8873963 5.4763637 3.437445 4.8089848 2.3276167 -2.2033963 6.5119286 6.541438 2.122109 7.672664 3.190207 4.219017 7.411973 5.047408 -4.141347 1.0655022 -3.946583 -3.1911056 7.4898467 -14.6079035 -8.663931 -4.862046 -9.432602 -0.6328578 6.713276 -4.5267367 -1.9825294 -2.152913 -1.3887421 7.881976 3.3001413 -1.7687275 -1.3885412 2.013541 -1.4165146 2.7823434 2.7002432 -1.5973204 0.59559005 -9.971629 -6.6240554 0.7388704 -1.4912568 -4.2721767 4.3836765 1.7386354 -7.1687946 2.5316813 7.4180627 8.925397 6.270566 0.47912642 -7.202417 3.6464722 7.4222693 -8.481001 -0.031215563 -6.3407645 -4.103956 -2.3888834 -8.683842 3.5294445 -11.391508 -3.1694953 -3.0875337 1.3026556 5.121143 5.4327335 1.7850869 -2.3843389 -0.7488302 9.400965 16.381126 -7.5076947 2.9130886 2.3233829 -3.3332493 -2.6494756 -11.90893 -11.270109 -6.3650675 8.454851 5.8957086 -6.955309 0.39739165 -2.6069102 8.145582 -1.7090598 3.1894805 -1.5959398 13.142538 -5.160529 0.99797714 -9.710305 1.6327318 -0.7942056 0.68868214 6.13156	Vibegron is a pyrrolopyrimidine obtained by formal condensation of the carboxy group of (6S)-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid with the amino group of (R)-[(2R,5S)-5-(4-aminobenzyl)pyrrolidin-2-yl](phenyl)methanol. It is a beta3-adrenergic receptor agonist currently in clinical development for the treatment of patients with overactive bladder. It has a role as a beta-adrenergic agonist. It is a secondary alcohol, a member of pyrrolidines, a member of benzenes, a secondary carboxamide, a pyrrolopyrimidine and a secondary amine.
21769546	-3.0383496 6.3745623 -3.304776 -5.0820847 1.2935926 -18.184137 -5.695291 2.335273 1.4498241 3.5236917 12.128138 -13.81594 0.72086996 21.031456 15.531719 5.0883946 13.260256 -0.8587351 -24.5608 10.409287 -6.436447 -15.951043 0.6076231 -10.973621 2.0878272 2.273356 2.5163805 17.76 -2.273114 -1.0985316 1.8368374 -4.2956014 9.640804 10.6437235 4.8998747 2.8835592 1.8890148 4.466561 -0.22002196 -7.4162917 -7.6781135 2.5266333 -0.3896158 -12.35286 5.751594 -6.3013716 14.127769 -7.3309383 5.355249 19.891129 10.861156 -1.4869344 8.203615 5.10449 0.20072979 8.136406 -17.256077 -2.0991218 -4.6967816 -3.6498353 -4.8808055 -7.1839185 -4.0466366 5.7769055 -0.44984877 -8.0269 5.034817 6.5838947 -3.8362327 6.2627273 7.8088155 -1.5823649 -1.1228827 2.1267967 -1.9728143 -12.030852 -15.613545 22.068287 16.602242 10.220469 2.9909222 -8.717543 -1.845777 -1.6681556 3.4692924 -5.1321573 -0.6936695 -7.3780017 20.457884 -7.4817305 0.08516072 -12.000415 -2.4078782 0.3563419 2.4334073 4.3207126 4.527535 3.784836 -9.595663 -2.120661 6.2429814 -17.151623 -18.494787 -2.4862802 14.879666 4.0867486 -4.4070497 -5.2909184 5.075217 -6.191681 -10.086928 -1.719237 -0.5976802 -0.543376 17.77581 -11.973276 0.28920892 -5.047262 6.540026 14.181944 9.727954 1.6847261 -12.206703 -6.1260242 16.292673 -16.255518 10.881135 10.724175 -13.357103 6.621111 1.3537672 3.2771063 -17.556576 -1.2120286 24.460468 13.332336 -1.845264 -6.860289 10.217605 16.122137 -7.8942747 -3.7925475 -1.2944272 9.218651 20.268217 -13.623565 -4.285578 2.8045537 -15.846616 3.4711547 15.940782 -3.8024945 -29.229982 6.7663784 -6.932364 6.735756 17.685413 3.0543394 -1.587757 -15.817296 -9.7547455 1.6801796 -1.1245108 -6.8077335 12.829523 -5.2420244 26.568403 9.28248 -6.092035 -12.956776 -3.017883 6.398517 14.5483 -5.012567 2.1715164 -1.1435591 6.455339 5.012052 -6.37165 11.464125 3.8766048 -4.3057027 -21.756605 -7.918167 7.5771403 -6.8359 -6.345554 0.5561728 0.07426329 5.171582 7.04947 0.8736806 2.812039 3.5180335 -14.825321 2.3313708 9.684426 -6.375256 -2.523253 -1.9886168 7.579613 -15.854053 7.4483066 8.724909 -0.52932626 -4.2281466 -3.9618733 -4.695873 8.660031 5.6798353 -1.1356109 10.216307 -2.7851439 -6.680344 4.13912 3.147911 -0.639502 6.504553 -0.26538074 -9.264284 6.319974 -16.148409 -7.9361405 1.0947053 -11.011023 -8.607977 6.903501 -4.418061 2.1783977 -8.374169 12.897818 13.610303 7.0419154 -0.36350128 -8.753102 -0.16064778 -4.2113614 3.1593251 -2.102138 -10.241301 -0.123578735 -12.434834 -11.2661915 0.9789191 7.1709423 -1.9141794 1.1308795 -2.2137175 -1.6016437 1.38963 4.0726914 16.204948 1.5260696 7.357345 -3.8838465 0.7297066 4.4561124 -16.604876 -0.98590577 -5.246231 -2.8671734 -10.6495 -7.666169 4.7054887 -15.825862 0.51344967 2.4023402 2.6559274 3.728277 10.239144 6.5704956 -6.1044035 -1.3627896 19.214949 16.163122 -1.9242991 8.844792 9.163097 5.958498 0.25852117 -18.950703 -10.99522 -8.630219 10.232666 14.312342 -14.876493 1.5474125 -2.821408 16.787743 4.718268 -0.81523085 -1.6002216 16.445171 -1.0728261 3.0779748 -13.624643 8.729572 -10.912216 7.036191 6.977406	(-)-epicatechin-(4beta->8)-(+)-gallocatechin is a proanthocyanidin consisting of (-)-epicatechin and (+)-gallocatechin units joined by a (4beta->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (-)-epicatechin and a (+)-gallocatechin.
21680727	0.39942613 3.9060009 -0.38712558 -4.794763 -1.8345627 -8.745111 -1.304629 2.6483078 -3.6585844 3.2834961 3.7517517 -3.875444 0.53651106 -0.38354293 0.055809423 -5.008133 1.6984488 0.09221296 -5.053483 3.9274454 -6.3842163 -7.350676 -2.353635 -4.960822 -1.472649 2.4402537 1.8447899 2.2401552 -2.468672 -7.254547 -3.0284483 -3.664777 2.0755563 5.781265 2.5494533 4.16898 -0.2462428 2.6615958 -2.037208 7.0467944 -4.8084044 1.3852011 4.759779 -1.7002412 -5.409483 0.18843368 3.6111553 -0.2407408 -3.6321592 2.0957584 6.6071553 0.7712056 4.1662836 3.9450326 1.0843751 2.703458 0.9746379 -1.7944765 -3.6661212 -0.17287336 2.4284682 -1.337939 1.3038931 3.4237974 -4.8603797 2.7683184 1.7887911 3.1373467 -1.146533 -0.70751166 -1.4547998 7.0304017 -7.7068043 -3.915266 -3.3734834 -5.0768986 -4.766437 0.42077678 1.3754998 7.037998 -0.8688211 -6.0671206 -1.7954457 3.792788 1.4916894 -1.5965116 0.95734227 2.6354146 3.7595696 1.2467 -2.0056305 -2.3329248 -3.3774865 5.3061895 -2.170792 4.166026 0.8869623 1.0518265 -7.364265 -1.4016436 2.0998852 -5.933556 -3.9842496 -3.371193 3.2318027 -1.2533894 -2.1010482 -6.048754 -0.75480807 4.60459 -3.2492607 -3.2295227 -5.2633333 -1.885927 5.4105453 -3.7560701 6.687528 0.38915724 0.5691042 5.4121084 3.3197086 -2.9526596 -4.7794857 -1.8894792 7.7101707 -8.551296 8.071723 5.3416195 2.5665016 2.8336117 6.422594 0.057842456 -7.100096 5.640979 7.1100345 1.7498881 -0.91708875 -3.3398924 7.522558 2.6179812 -2.6581059 -0.097711414 0.9952338 5.7854495 11.177162 -7.6280203 -2.5208776 4.945367 -4.1290474 1.136191 4.32219 -3.138909 -7.4263453 -0.23130734 -0.37897885 -1.6917611 6.7737417 1.1085038 4.78485 -7.4653482 -5.7571077 0.31997794 -5.2114286 -3.3336928 0.3156128 -5.019709 12.591386 4.904823 -5.4803824 -2.6505256 -1.4500855 2.9215178 5.2361784 1.5817242 0.96798897 -5.850091 6.3191786 6.242771 -5.67706 -5.618883 7.34251 0.03460549 -5.718393 0.32811588 3.7255502 -1.0346441 -6.886537 3.6574388 0.4383669 1.6792302 11.96114 3.3428702 1.5474975 -3.6974647 -4.0731225 -1.3075494 5.19962 2.533946 -0.7603457 -2.441492 -3.1965418 -5.8588533 3.5747654 6.930154 -1.9491332 -0.7499313 4.891923 1.5250565 4.5935497 4.6368556 1.6001842 2.5765278 0.77084416 0.30890203 6.8600936 2.6309762 -7.1129103 -0.91206604 0.478801 -0.3566467 3.7768104 -4.4439325 -5.5624094 -1.5171427 -8.956395 -1.8981748 2.660197 0.9223016 -4.104107 1.0727284 0.84297425 6.720389 -2.8013449 -2.3862462 0.7348529 0.54208386 0.8686018 -1.4334832 0.124820046 -1.2199824 3.5075986 -1.8281273 -3.506847 0.24607529 -0.31174964 -4.657557 1.9705926 1.7146723 -4.481556 1.2279171 5.5318213 5.860759 -2.8902287 0.37772298 -3.5655437 3.0902905 6.854329 -4.3148985 2.1660187 -4.951751 -1.5842862 -4.431616 -4.9556494 1.3038629 -3.7763312 -2.7333288 0.19547969 3.452535 6.178692 -0.2155636 -0.0045474954 0.77328175 4.0385356 9.792063 7.732756 -3.313533 2.6837883 3.0830352 -5.102397 -2.1304667 -5.8046074 -3.9102685 -3.5297034 3.4634464 5.225069 -2.8297105 1.4700557 2.7041721 5.995307 -0.57276326 11.881325 -2.5925825 7.145809 -1.9788306 -2.5264544 -8.874073 -0.11632495 0.80522 6.0309925 3.6736739	Benzylpenicilloate(2-) is the penicilloate(2-) species that is the dianion formed from benzylpenicilloic acid by deprotonation of both carboxy groups. It is the major microspecies present at pH 7.3. It is a conjugate base of a benzylpenicilloic acid.
23683036	-1.7469437 2.1493194 -1.178795 -0.09905574 -2.2455788 -3.66369 0.06342025 2.8679347 2.6757238 -1.3195035 1.0153415 -2.456365 0.7649575 4.6704283 -0.36459762 -1.9000479 0.43967426 1.0622549 -5.4369574 2.6320503 -3.6735075 -3.1054914 -0.65597004 -2.9533734 -1.0018964 -1.5861367 0.16303208 1.7885029 -0.9556117 -2.905657 -1.6143867 -2.9077408 3.043097 3.6428826 2.642341 3.942941 0.6645431 0.91759753 0.2380442 1.6535212 0.76415765 0.9242537 -0.73332924 -2.50104 -0.8706595 0.8269845 2.3215647 0.24490699 -0.34240377 0.06288244 4.8287897 -0.9662377 0.4544778 3.7086914 -0.061295494 -1.8446978 -0.17458242 -3.812449 -2.3347597 0.8203577 -1.1352168 1.5673509 -0.4374703 0.015436676 -2.3296988 1.8519858 0.3686167 3.5469904 0.1216948 -0.08492285 2.2823765 1.2528862 -2.5115154 -2.5136282 -2.5573387 -1.7352183 -3.0001814 1.8281515 2.9393706 3.8041406 -0.21158223 -4.960018 1.1029781 1.2963971 -1.0960438 -1.1506293 -0.17760089 2.4801445 0.86725706 -1.4717649 -1.8169986 -0.65992445 -0.32115325 1.8410506 -1.3248338 2.101096 0.9362187 -1.0499917 -2.3863573 -0.5369046 -0.8762239 -2.0047278 -3.9564183 -1.5285946 1.7450367 -1.6862742 1.0214654 -1.4348165 -0.85549575 1.5523936 -1.7781022 -2.5889118 -1.529859 -1.1158657 4.0035076 -0.46112075 2.5730538 -1.6155038 1.7724972 2.8773692 2.8660004 -2.074817 -5.298897 -3.57739 2.8285196 -1.8391978 5.5394874 2.027381 1.0135524 2.122942 3.1491246 0.40896115 -5.3434186 1.5241861 6.1591268 1.4729851 1.9964957 -0.891019 4.3589764 4.9999433 0.42366588 -3.2299585 0.13201141 3.9670396 5.435254 -0.1964857 -0.3587254 2.6792696 -0.734489 -0.81983185 1.7666433 1.049101 -9.328258 -1.662953 0.51863515 -1.2361902 4.9371514 -1.298943 0.09363262 -3.3677104 -1.5742037 1.2787263 -3.8128924 -1.4782487 2.3602085 -5.471367 4.9821057 1.7057394 -2.8252351 -0.48192844 -0.6889286 -0.88716644 3.0851593 -2.2004027 2.0194812 -0.95775616 2.5802753 1.8996458 2.0891767 1.7829989 2.1749172 -1.3169178 -2.301366 0.22078337 1.7114123 -4.2530227 -3.3537831 2.389118 1.4471478 -1.2944027 5.5443287 2.2777023 0.6914549 -0.56060684 -3.926929 1.079139 3.0148637 -1.7752479 -2.0453472 -1.9598464 -1.457932 -3.570551 2.2793133 3.3775387 -0.06635879 2.2566752 2.0191448 -1.8537614 3.3608418 1.8325948 0.48596287 2.5776262 1.0293331 2.3783927 4.9005775 -0.14324252 -1.0777259 0.7224895 -0.9340447 -0.073807016 0.54496896 -4.4355755 -3.496927 -0.3512803 -4.239591 -2.0673132 2.0564654 -2.624247 -0.40861535 -3.9628572 -0.06375146 3.2200716 -0.3677987 0.2832514 -0.9162948 -1.4225651 1.4804368 -0.6531528 1.3934057 0.09603348 2.955036 -4.6266904 -3.495411 -0.5747446 1.4258686 -2.086626 3.1754305 1.6172183 -0.86763304 0.8544557 4.74662 1.6618071 0.66591054 1.5265602 -2.0385056 0.98253894 2.0066545 -3.5296865 1.525906 -1.520089 0.31189734 -2.395315 -3.1051002 1.7593782 -4.6912785 0.63152057 -0.8523505 0.5713476 1.744181 -0.090006754 2.3774474 0.48927277 1.4777913 5.231469 2.7652667 -0.39409432 3.6397023 0.91619635 -0.9395517 -1.9825847 -3.1362064 -2.5113068 -2.5759058 1.2339743 3.0560856 -2.000058 -0.7051503 -0.00040461123 2.4924285 -0.4217828 2.2589042 -0.6190435 4.6196747 -2.8952935 0.0019793063 -1.9482588 -0.7141043 -0.6196396 2.3080478 1.1178342	Sodium orotate is an organic sodium salt comprising equal numbers of sodium and orotate ions. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite. It contains an orotate.
6475739	0.26845774 4.266092 1.0302148 -7.535161 0.08979522 -8.708834 -2.1782496 2.0681014 -5.0614576 2.5565085 8.112348 -7.3017187 3.3368819 -1.5651467 0.089949764 -3.6713774 1.0438875 -2.1982298 -9.787771 6.177273 -5.507 -6.1107054 -2.7558672 -8.9876995 -4.4492173 2.99515 5.458255 6.735414 -4.6519504 -7.8992386 -0.96847296 -3.453544 -0.041846156 8.108922 5.5122166 5.0944786 -2.3553364 6.2900553 2.4992735 8.136657 -1.3359452 0.16596921 -1.8593097 -0.6246876 -6.3552246 -0.9319757 -0.26414442 0.49922597 -2.8496428 5.5441866 6.378792 1.4859483 -0.03475514 4.3445864 5.0992775 -0.6262157 2.9661655 2.444538 -0.1390225 -3.1952982 -2.0870335 -3.360572 4.9748774 7.0523486 -5.372481 3.277541 3.5489252 2.765768 0.96327 0.3035236 2.7458372 4.9143114 -7.7039604 1.0046527 -4.5920877 -1.1805036 -7.455076 0.9923505 1.4706899 6.8097897 -8.784915 -3.9101033 -2.919864 6.808443 5.358712 -4.566202 -4.641502 2.3602426 5.1821947 -0.087299585 -1.8382312 2.0672812 0.74871296 6.60546 -0.7232934 0.122480124 1.1513745 -3.0170743 -2.6042433 2.0911307 3.7311542 1.4973232 -3.0659397 -3.1165357 -1.0592649 -0.8651128 -1.4681159 -2.371462 -0.8846808 6.0868373 -4.4655538 -4.0492797 -8.231864 -0.10078281 1.4110574 -2.319424 0.80233085 5.405833 2.275328 5.1173153 3.2648523 -0.58852357 -2.0233681 -2.3026211 3.6791153 -7.459393 9.693183 6.8014774 -2.9648328 3.0869613 7.3028555 -0.932975 -6.554268 8.190886 4.4281216 -1.4141986 -2.333444 -0.47150093 11.727635 2.5441651 -0.15662019 -1.5163789 0.87361205 5.3227816 9.217209 -10.500248 -3.3806307 6.4619675 -4.785684 0.6940966 0.5158781 0.49239674 -4.099588 3.6604266 -0.2917591 -0.11864218 3.7734284 4.463316 7.250088 -4.996663 -10.125017 1.4022001 -1.3578508 -5.80115 3.8577185 -5.323917 9.256342 7.418744 -5.823548 0.18653625 -1.881786 6.437644 1.2061094 2.1452208 0.21943547 -2.355778 11.330921 7.0658274 -7.952956 -9.621468 5.9881926 -3.2676334 -5.584281 2.449618 5.3334126 2.8411903 -5.2773976 -0.7896061 2.4390068 4.1752257 6.0460744 5.7280693 3.5545266 -4.86331 -1.7062589 2.7408917 4.998094 0.99029386 3.6985152 -1.5512003 -5.099131 -2.491071 2.17365 4.7880735 -2.383547 -3.2670548 3.9398398 1.7111447 4.875429 2.2890768 -0.82535326 1.380219 2.0879767 -2.5787587 4.4467745 2.8989341 -6.2911286 -0.81352746 3.8341515 1.3289384 0.6111872 5.84489 -5.550015 4.2104716 -9.612179 2.991291 -2.0415072 2.9122648 -5.037311 4.3379116 1.2662187 5.023721 -6.9962 -4.6703286 0.975533 1.3964938 3.6739397 -1.9534305 -2.233613 -0.8463369 3.2155614 2.227104 1.1514521 -2.483793 1.1313838 -2.8551965 -0.4245538 -2.27619 -4.226951 2.6929739 6.1318283 2.765238 -0.7986812 2.5063696 -3.061068 -0.1223221 7.0537443 -4.876298 1.4522272 -1.5168333 1.7573376 -6.2570443 -3.630059 -2.5729744 1.3083018 2.6853476 6.7886043 3.4409676 6.4987597 -3.5384448 -2.4366937 -1.9262388 4.795583 6.1277895 4.599099 -1.1999788 -1.0909193 0.45748484 -0.22847155 -2.0301297 -7.708761 0.82029265 -1.8691502 3.0609457 5.702789 1.1899233 2.4664965 1.0146078 3.8492799 -0.6509009 9.587334 -1.1490827 4.0096793 -3.2490423 -1.3866256 -6.187855 1.040415 0.7566812 4.6024375 3.560352	Met-FMDP is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-methionine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide and a methyl ester. It derives from a L-methionine and a 3-aminoalanine.
5282150	-4.5100837 8.569206 1.7985171 -3.0060687 1.3930285 -22.979525 -4.708753 2.9183235 8.373151 3.6911318 5.844626 -12.0356655 -8.170174 18.15374 11.063538 -2.6828241 8.83608 -6.110367 -30.06122 13.131079 -9.177555 -16.115822 -7.365591 -9.312903 -4.872339 1.7276092 -1.2999972 10.662537 -1.765885 -6.853329 0.83038574 -1.4669241 6.583027 9.593539 13.806911 3.269045 -2.8478415 9.301795 2.7227578 -1.8672967 -10.537513 3.9838648 -2.7432556 -5.9029803 0.32962614 -2.0823867 7.6087933 1.0366917 1.4370884 22.603468 11.440823 -2.209484 9.652706 3.0883727 9.913516 2.2567008 -9.424984 1.9780933 -6.360804 -0.98830783 -0.53840405 -7.6062393 -2.340893 4.0879602 -4.381048 -0.3185044 3.0137088 5.4408417 -2.5485039 -2.2579184 3.565021 2.6143274 -7.652377 5.4524407 -2.2609076 -8.943165 -19.463055 18.848768 6.0832267 8.7882185 -5.1562066 -9.557395 -2.3614037 1.8925472 4.325218 -2.3287368 6.948709 -0.7522324 13.938911 -7.5370655 -2.3266153 -8.533592 -1.6952417 0.83651435 1.2124268 -4.054828 6.768779 3.2696652 -4.31331 -2.383871 5.2126007 -7.628278 -16.263697 -1.5472586 13.535637 5.5755334 -0.48183346 -3.4969277 3.199648 2.228531 -10.117241 2.974044 1.6940145 -2.541343 18.79819 -11.469056 -1.597178 1.8954272 11.059044 12.114608 10.933189 2.6762161 -13.394271 -6.2048345 11.911914 -21.08657 15.904487 11.477524 -14.34147 6.5263042 2.0292087 3.9859667 -15.243871 11.5991535 25.830126 9.71416 1.9248738 -7.22341 12.43319 17.512756 -9.157672 -2.513487 1.6858759 7.8426247 26.773151 -9.380402 -6.7642446 11.876892 -15.587619 1.9357581 16.79081 -0.92955756 -19.890404 4.7821155 -5.5110826 6.516017 18.26233 7.386137 13.500741 -12.009131 -14.390977 1.8714471 -7.3975234 -3.4252608 14.164644 -4.339394 31.480082 9.668925 -9.543261 -4.74795 6.199705 10.624892 11.471736 -4.206699 -0.111076996 -0.55164766 12.427091 7.9781213 -6.095374 2.6585546 -3.9481232 -0.28343266 -16.359892 -3.191581 3.8043423 -5.0166206 -3.8145785 -2.8702588 1.1353195 0.09342459 10.912467 2.104275 1.7551925 5.849864 -6.3944674 3.3514555 4.378418 -0.6045002 -1.0175025 -0.75936073 2.6567159 -9.655409 5.5333104 12.657015 2.990837 -0.41656965 -4.3561 -1.4542267 4.513226 8.104042 -0.6457672 4.228397 -5.598351 -2.2796986 -0.1843619 8.254712 -1.999466 5.7266793 1.3108054 -9.371259 -0.3489753 -11.185958 -5.6313844 2.6851954 -8.287197 -8.35404 0.62199515 -1.9258754 6.4657235 -2.7669716 3.7532492 11.517606 6.1524305 -1.236166 -7.3164353 -0.659401 6.7215543 1.0128437 -10.106343 -6.891584 -2.4981997 -8.391727 -6.753024 -1.0573756 7.89648 -0.3286653 5.675546 -5.9569526 -5.1243033 -0.7423811 3.796474 8.703578 -1.2802235 5.1645513 1.5364197 6.7992854 3.4192865 -15.911556 -3.9846885 -4.0190206 -6.766444 -7.8401184 -3.5577545 4.6814175 -7.128484 -3.419771 3.562677 3.426144 7.633127 4.830836 4.9111466 -3.159011 -0.3669083 10.962718 21.247602 8.406711 3.4145608 0.2119531 6.7667027 3.4657152 -7.211043 -10.772731 -3.1198967 7.292306 11.782352 -10.141659 -1.8049679 -4.4863496 16.918623 4.863447 2.1961293 -3.1652002 19.683523 -3.4633527 5.764433 -13.722288 0.6594719 -5.7654634 6.982698 6.328361	Apigenin 7-O-neohesperidoside is an apigenin derivative having an alpha-(1->2)-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group. It has a role as a metabolite. It is a neohesperidoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from an apigenin.
11512	1.4318525 0.7334298 0.23466843 -2.458506 0.59848005 -0.36983722 -1.2816191 1.1531376 -3.0367265 1.4594752 2.281581 -4.573705 0.9798584 0.7259935 -0.7347764 -1.8353589 -0.5509006 -0.6233933 -2.5210614 -0.11485497 -2.7898016 -1.4381181 0.18971407 -3.0046525 -1.0540037 0.48030216 0.035696317 3.0765676 -2.0460117 -2.8110173 0.34583336 -1.4236379 -1.6852217 2.388574 2.5885093 1.8841065 -1.0729356 1.8854357 -0.8837092 2.033669 0.07000318 -2.2249715 -0.14089695 -1.6613046 -3.0278218 0.16282135 -0.0036797523 0.8604039 1.269662 2.3263996 1.2623246 0.43341517 0.867895 1.8754011 0.44582248 -1.3719375 1.7169468 -1.0881598 -0.22731908 -1.1922665 -0.96909595 -3.9679232 2.1639957 4.9347305 1.4380054 1.2712727 0.5230348 -1.1614406 0.6622397 -0.14815521 -0.533007 -0.6032346 -3.0068407 0.5279614 -0.6792538 0.36841565 -0.40816167 2.6681347 0.57443315 0.51526916 -1.6217173 1.0934833 0.14879344 2.9371014 0.5050731 -1.0013607 1.7516671 -0.083792485 4.6483016 -1.2381871 0.6144501 1.4728547 0.5410667 -0.85516137 0.43208492 1.8905145 -0.10628354 0.89969236 1.6339059 1.4165406 0.6627837 1.3778576 -1.1072057 0.0036309958 -2.0427136 1.9956434 -0.24707197 0.6980958 -0.9747933 2.996709 -1.9359897 -0.56967115 -3.0067015 -0.9832885 -0.46377614 0.0056904554 -0.047149986 2.0660625 2.166511 2.34649 2.9646225 1.303102 -0.91036946 0.22022022 0.042994075 -3.2545393 2.6526134 3.2850404 0.06546688 1.1781281 4.2042775 -1.2574565 -2.9625614 1.9207805 1.3149445 -0.25654745 0.19160649 1.4515334 4.4348087 0.12263371 -2.183233 0.2962832 -1.0098608 1.1088088 1.9251244 -4.2758436 -0.9459081 1.5604734 -1.593895 1.268984 -1.1225657 -0.30945885 -3.5587542 2.2804313 0.002002582 -1.2407696 1.1080295 2.601041 3.2504659 -0.38830405 -2.5271018 0.6202075 -1.5335095 -2.8227036 1.2452939 -0.23946483 1.788562 2.2134023 -2.0409844 1.2017212 1.3383936 4.5403104 -1.2772859 1.5881572 -1.4988099 -0.7905271 3.5343137 2.7494895 -3.4386213 -5.0098886 0.8138309 0.8671262 -0.92352104 1.0771902 2.813275 1.1790919 -0.676461 0.9798687 1.1446775 2.6317282 -0.14349672 4.2225456 -1.1333214 -0.78748965 0.69923794 -0.46674913 0.4183079 1.3080046 1.027458 0.9209591 -0.2705085 0.058073804 0.80530286 1.972206 -0.44432878 -0.7230081 0.3131411 -0.31501836 0.6200467 1.1170578 -1.4611896 -0.83685946 0.45223123 -1.8882166 -0.39603746 0.49144423 -0.7775079 -0.6975107 1.5281258 -0.8707376 -1.5116414 1.1006502 -1.7168748 1.480389 -5.009244 0.73366404 -1.9242288 0.15330431 -1.6000797 1.1021593 0.8673409 0.19820122 -0.88066345 -2.265479 2.0322874 0.24350557 2.6607323 -0.5117673 -0.8164053 -0.43155408 -1.0827564 0.90352 2.0705988 -0.12813982 1.1406558 0.68590415 0.49022686 -0.6790687 -1.7727234 0.6464826 1.3129299 0.018308893 0.14209853 0.77341515 0.54192924 -1.1609997 1.5185624 -0.10087162 -1.3491274 -0.3928612 1.1753042 -0.29767323 -1.8514868 -1.024989 2.6090388 1.8419474 0.8307784 -1.1083248 2.493144 -0.061680764 0.24504589 -2.882079 0.3455891 0.24414375 1.3787163 0.5481969 0.22218229 0.9740193 2.2462454 -0.77703744 -2.2390091 0.3825179 -0.67286086 1.2078991 2.8884473 1.1400796 -0.07747157 -1.4654369 1.51375 1.337271 2.8510602 1.9056027 2.6896327 -2.1256196 -0.26218212 -4.292838 0.04054229 0.67227435 -0.15975943 1.5823668	4-methylheptane is a branched C8 alkane, comprising heptane with a methyl group attached at C-4. It has been found in Amaranth seeds. It has a role as a plant metabolite.
5283145	4.036937 7.359147 0.6140778 -6.523555 -0.7355162 -5.653443 -4.934512 3.9961855 -8.183313 5.4815984 8.498 -7.6743145 3.4371958 1.0487849 0.74873054 -4.531665 3.4363902 4.712898 -11.532953 2.448903 -3.218516 -3.9649353 -0.2417929 -10.467273 -4.5830407 5.47959 3.4878983 10.0476265 -5.791503 -6.4067645 -0.24558371 -4.1219363 -2.395413 5.7789574 10.68147 7.301799 -1.5256164 8.910674 -1.028652 5.808349 0.21103097 -7.0677767 -0.6375967 -0.81502396 -8.804944 2.786715 -1.4023792 2.1214314 -2.0559173 3.854899 6.773009 5.124071 5.3943996 5.9117975 1.8222634 -5.1664214 -0.7241088 0.2857026 1.7106664 -4.464795 0.11507168 -9.498265 0.4820962 10.97359 3.3604777 0.98980016 1.5474784 -0.8274137 3.9664016 -6.4060907 4.1063147 -1.1652321 -5.3081756 2.6449525 -1.9537333 1.7828734 -3.4004335 6.8118906 2.979543 2.8935144 -5.1408973 -0.29100716 1.8592439 9.307278 1.713403 -2.0067074 -1.0338594 0.42116 10.42892 -5.8998456 2.7181938 3.8947818 6.6118174 -1.645502 -0.43233997 0.55287415 -0.7477863 -0.17391086 1.3919971 4.352064 4.5239954 1.8464468 -5.7444596 -2.2384179 -6.32476 5.985426 -1.7451583 2.3951414 3.476942 6.798686 -4.972809 1.8295252 -9.746732 -4.092949 -0.78468484 -0.21778437 -5.133261 6.7031503 5.58791 9.646391 11.456708 1.7039086 -0.12828997 0.91213685 6.0175533 -14.843755 7.8231225 11.001718 -3.4144163 6.677643 9.871817 -5.5443735 -4.157044 2.5505278 7.299926 -4.9171033 2.7350705 1.1904094 12.695321 1.8308988 -3.762726 1.0302876 2.3467517 5.3028646 8.908785 -14.521368 -4.7274585 8.364621 -6.910346 -0.19070983 -0.32010823 -2.1188402 -8.962891 3.5896873 -1.840033 0.577584 1.8784618 9.14542 13.257316 -1.5810897 -10.188254 5.4142914 -1.6282502 -5.6039324 7.915096 0.55747956 4.6058745 9.145437 -3.353635 5.4374337 0.62735206 8.945314 -0.99286604 2.4312525 -2.5203607 1.9519471 12.410323 4.171778 -8.187483 -8.160574 1.9632652 1.2561879 -6.76543 0.38835084 7.0870185 4.160057 -4.2411847 -1.3890933 4.277505 7.414466 3.0681138 11.250398 -0.151819 -2.6449723 2.3204398 4.5510645 5.20673 4.316979 6.001734 1.6480258 -1.5523413 1.3757688 1.7537657 0.978498 2.1145144 -5.5564456 1.2202109 -3.5682287 3.3585584 -1.1641862 -2.2767315 2.228383 6.223099 -8.514895 3.583572 -3.2516682 -2.1554813 -5.312752 6.8313003 -3.989006 -3.3107579 7.841538 -5.1016464 4.5608306 -15.343351 3.6546793 -6.885179 0.5615703 -4.684736 6.3743196 2.6629746 1.8264049 -1.6560233 -4.354347 2.4989686 -1.3136126 7.9355187 -2.2981315 -6.2639685 -5.1090045 -3.101073 -2.112723 2.05632 -3.0956173 1.7825879 4.259027 -1.3869125 -1.0997956 -4.76051 8.446556 7.5120907 0.79033446 -0.91266865 2.6714664 2.2985694 -5.0696197 8.724241 -3.2027857 -7.899709 -4.8225756 3.8892221 -5.612129 -3.0742521 -3.8710735 3.0003693 2.7714553 6.3139777 -4.5520787 7.6187043 -2.6656213 -4.2354646 -2.8219736 0.6361738 2.1991525 -0.1000341 10.850877 -1.994826 0.6379641 6.2771773 -4.469357 -7.310956 4.0724096 -2.6489692 1.0304228 7.561471 5.127256 0.8331008 -2.0257132 7.1700706 6.455395 6.497695 1.801991 5.118539 -1.3523494 1.9926665 -3.8493714 2.7903655 1.0408632 3.4177508 3.1584866	15(S)-HETrE is a 15-HETrE consisting of (8Z,11Z,13E)-icosatrienoic acid in which the 15-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite and a mouse metabolite.
73243	-1.8339038 1.7303386 1.5731165 -1.1087452 2.0458138 -3.8289413 -0.87166196 2.1575825 -2.7000203 5.0057187 2.9882345 -4.3261433 -2.2590244 0.83151346 2.0987659 -3.8110905 0.66811997 -1.2267338 -5.371932 3.2714374 -5.042124 -2.8277292 -3.0237262 -6.434042 -0.7135438 4.074004 1.0096437 3.536426 -2.929777 -3.587266 -1.1357617 -0.68840337 -2.368554 5.5158834 2.9424224 2.5149982 -3.1399167 8.048238 -1.718244 -0.019722657 -2.2345285 -3.6939359 0.72775006 0.7332093 -3.933365 2.9149795 1.8764677 -0.2128888 -1.0608457 5.2957716 0.19616479 0.6994553 2.7602382 2.4259968 -0.175649 -0.27224225 0.08126907 0.9178419 -1.2435671 -3.5129461 -1.2284554 -0.6042731 2.3298085 2.1942806 -1.2383648 -0.30788517 0.4916318 -1.1809248 -0.2837315 -0.15101098 0.9544064 -0.8110892 -1.4335035 1.860783 -2.1714344 -2.4376204 -0.34461558 5.0088506 4.011219 1.6687918 -0.20346755 -1.7299253 -2.4234252 1.0897479 1.1212043 0.22942862 0.40235868 3.7985783 5.1971774 0.28123835 0.2394895 1.8165336 -1.42675 0.13659857 -0.6879674 0.429469 1.976754 -1.0739021 1.3957059 3.7340155 -1.6015414 1.3634409 -4.255831 1.3208194 -1.7452266 1.4696512 0.19999619 1.2037736 1.4751525 3.4955876 -7.2376413 0.75882995 -3.0049593 -4.1730266 1.9997284 -1.2974007 -0.81778306 3.6195688 -2.6834807 8.043711 4.867507 2.2872324 -4.943103 -1.9155186 2.4694662 -4.6538763 5.883433 1.3192165 -0.473827 3.9210732 5.560202 -3.2529478 -3.084865 4.17856 3.9642165 0.4668188 2.7707508 -1.3381491 6.597259 1.1188554 -7.006174 1.2852843 1.6492934 0.5720207 4.851748 -3.0697129 -3.2360196 4.641194 -2.694167 2.086951 4.191184 -3.3218484 -0.20585036 0.20142628 -2.1037297 0.4353897 4.3896513 1.2860663 6.3884 -0.3640558 -3.5453677 -0.41776013 -5.3033977 -0.7639046 2.5491045 -0.077371724 4.8793364 2.7239547 -2.806615 2.825252 3.732809 2.2514174 2.37925 0.27985096 -1.2992995 -0.82690954 7.0813513 5.7066784 -7.0226755 -3.9212942 0.11465895 1.82909 -4.7990594 1.5078212 1.9592246 1.9453424 1.044717 2.457229 0.86018723 0.89799774 3.9166858 4.9731655 -0.076309524 4.011481 0.31081593 0.34933937 2.4574127 1.9811952 -0.3285365 0.46993074 -1.5223982 -4.8581104 3.5501952 3.996163 2.194949 -0.9974463 -0.09148018 1.5201669 -0.8722302 3.0314329 -1.9122379 2.4788518 1.6444144 -2.2573574 2.148193 -0.28387222 -3.253316 0.38110644 1.0303534 -1.983911 -2.784847 0.23051289 -2.8099582 3.7508247 -3.7806635 -3.8844588 -0.7518123 3.675724 1.7456856 0.098121285 0.013136134 2.1832874 -2.1825051 0.42802703 0.21218993 1.7492902 2.1737878 0.12540671 -2.6070533 0.7564657 -0.018377647 -0.8056624 -0.3791101 -0.9139766 0.8199688 0.8535254 3.7444077 -1.8795867 -2.8984034 1.6434137 3.60286 0.89216864 2.5050826 2.0324981 -1.4666724 -3.5077057 2.0615826 -4.279997 -1.8573091 -1.813482 2.5147476 -3.0395987 1.5249696 0.61071515 3.0109684 0.10272357 4.3402667 0.65802765 3.3114858 0.8256423 -0.9415031 -0.3933098 1.9706824 2.2815723 7.671275 3.5410903 -2.3682911 -3.228074 3.053957 -2.5812297 -4.025843 -1.9970685 -1.3733917 -0.7476238 6.7754545 -2.309786 3.3660703 -0.3538431 4.998705 2.552666 3.5166085 -1.1086223 4.4154906 -0.97259283 1.3722144 -5.3672667 1.1518751 2.1819737 5.7655625 2.594399	2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid is a Good's buffer substance, pKa = 7.15 at 20 ℃. It is a BES and an amino sulfonic acid. It is a conjugate acid of a 2-[bis(2-hydroxyethyl)amino]ethanesulfonate. It is a tautomer of a 2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate.
76808	-1.267818 4.2109036 -1.1563257 -6.0249796 -0.50242907 -7.6542606 -2.9811642 2.7319505 -4.8034635 0.9090705 3.84674 -6.8519993 0.37172574 1.4849523 -0.26548612 -2.9617655 -1.0582484 -1.2618059 -7.575895 3.6838503 -6.8536444 -3.0868964 -1.9441367 -5.5155826 -1.6964545 -0.09758523 1.4042872 4.1851745 -2.887124 -5.406464 -0.040117547 -3.2099035 0.15589383 3.0819218 1.7249525 3.8984158 0.7815418 2.135431 -0.69039136 5.1825266 -2.4606586 0.2989295 -0.02654165 -2.2213163 -7.586224 -1.9342358 2.6120255 0.40510836 -1.822508 4.539631 5.7381635 1.9935863 0.31125548 3.147869 0.9958427 -0.9022198 1.8050584 -1.2741483 -2.7512462 -2.0272324 -1.4563756 -3.4152439 4.638606 4.98817 -3.8503494 4.386586 2.6290357 2.0084317 -0.92087936 1.4488978 -0.35343397 5.636378 -5.718772 -0.029394686 -3.0320785 -0.5601133 -3.0538678 1.9296986 1.710116 6.8751926 -3.3664334 -1.5967959 -0.569809 3.404207 1.7756728 -3.3445897 1.3584057 0.95127 6.00693 -0.34359068 -1.3238513 -2.774784 -1.2635716 2.1779175 -0.5304313 2.4792242 -0.5642415 0.6786509 -6.3595014 1.4530202 0.78358155 0.4335118 -3.117934 -3.4063673 1.3203743 -1.685375 -1.3119817 -0.81475437 -0.56136 2.2246287 -2.980992 -5.9409804 -5.9640584 -0.31722426 1.6164593 -2.1732593 3.808628 3.972089 1.5358356 4.936428 0.7857101 0.15945075 -4.687823 0.44430023 4.5067587 -6.137094 6.072775 8.184843 0.43881768 -0.74326164 9.275074 0.5223729 -6.1686826 4.155595 4.6316223 -0.41873145 -3.312999 -2.4349833 6.520669 0.19544181 -1.9878848 -0.94572985 0.14601578 4.6010904 9.176183 -8.927162 -1.5110952 2.5439363 -5.462394 0.75398666 4.7192297 -4.2582335 -8.140445 3.4405272 -0.8335594 -0.44310614 3.545476 2.3031523 3.497004 -4.7075047 -4.368167 0.14116393 -2.7975628 -5.537208 2.3738637 -4.3160353 10.3220415 2.8835003 -2.4502888 -1.8221102 -2.467062 3.1918943 3.363795 0.7889224 0.2365356 -4.4201517 9.031199 4.6543274 -9.781542 -9.182016 7.1858153 -1.1735151 -5.0716596 1.4876404 5.615838 3.3146596 -4.6981335 2.2495873 1.41349 4.0933647 6.6713195 3.2565222 1.455023 -5.578741 -2.6922946 -0.62225044 2.581623 2.6376898 0.92965645 -1.3840908 -2.5414786 -5.356878 0.9287803 3.3770473 -0.07824196 -0.9288077 4.0014534 0.016799897 5.5570436 3.1329868 1.2717373 2.1310291 0.1592332 0.40179354 2.3749793 2.4075942 -5.366348 1.1486664 2.3150766 -1.1665494 -0.034230903 -1.9767627 -4.5963845 0.7478504 -9.078544 1.2975348 0.36552402 0.94833845 -4.5141106 2.6841295 1.2607965 6.1604295 -3.1356013 -2.750835 1.6764468 0.7099577 0.9614742 -0.45403096 -0.3532496 -0.40901956 0.28878403 0.04015273 -0.23448065 -0.5203439 1.321594 -3.2564652 -0.40465954 -1.3123482 -5.05033 1.8743542 4.0787873 4.938661 0.17704299 1.5691762 -3.933672 0.030682728 5.4548254 -2.8637636 1.4481107 -1.1762764 0.278615 -3.6425328 -3.3120217 1.2464296 -0.76528466 0.40765446 1.8528824 2.2614508 3.549786 0.112921774 -0.19308464 -1.9431344 1.1274103 5.401432 8.178414 -3.0992258 1.404941 3.6649773 -1.876054 -1.7774477 -6.706947 -2.7283676 -2.7088668 5.4634953 6.294041 -0.9646722 2.3801305 0.9949218 4.0420017 -0.8587861 7.27496 0.19837765 5.054243 -4.6362047 -1.5044684 -5.337727 0.57322645 0.75413203 1.6377599 3.274581	Phe-Leu is a dipeptide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of L-leucine. It has a role as a plant metabolite.
71627250	11.150791 25.359531 7.863486 -12.954145 5.739087 -26.944242 -9.48732 16.908913 -4.1530867 19.462214 27.78241 -18.752506 2.1040576 7.9854264 6.9339223 -13.982948 8.257058 6.0211754 -39.44848 12.512442 -21.644388 -18.084568 -16.864775 -24.572891 -20.854862 13.898622 5.3104644 26.402386 -12.464216 -19.419914 -0.60880625 -7.911557 -1.2121934 18.602812 30.212019 14.359257 2.3523219 28.366117 -0.95141006 10.678354 -11.839898 -10.8984995 -5.5382032 -9.238569 -24.781803 3.433693 7.2973475 1.5485278 -6.716282 11.352336 29.971535 4.276624 20.493437 15.698514 21.067028 -11.968699 1.5012809 -1.651152 -8.5276985 -15.340076 5.6631083 -20.886581 7.223634 24.144985 2.0712154 -0.112406366 8.601408 1.0547671 9.371232 -7.5754204 3.6293936 4.0976906 -21.756485 9.42866 -2.716922 5.3979206 -19.662333 14.542665 9.620085 7.1473866 -12.135936 -9.790208 1.0886283 17.02828 4.70807 -2.2724125 11.845776 8.0697975 25.548939 -16.618092 -1.3893567 3.6665711 14.482897 -0.5072566 -9.708656 -0.98069775 14.150312 -0.4822318 8.291463 9.19298 13.869973 10.589432 -15.063531 -1.4377756 -11.450348 3.0331237 1.4042002 -0.94126564 13.014304 28.635572 -22.449085 -1.5712605 -21.732512 -6.759973 14.5264435 2.4265754 -9.62986 6.4626746 20.159288 21.285233 32.745625 -2.063023 -22.468416 0.44694075 20.348526 -40.84638 35.746864 27.95295 -5.228227 29.964005 22.482622 -9.03283 -20.163736 20.011608 30.957584 -2.3514986 12.8621025 0.11567086 35.93198 17.569954 -4.0964403 -5.748651 7.218773 20.31237 34.540863 -35.9162 -8.198503 35.771175 -29.374117 1.3781128 14.417914 -0.42008042 -30.59607 3.561752 -9.071937 6.8533792 17.474878 28.488964 35.423344 -12.609504 -22.396255 8.120146 -22.119379 -15.776694 18.917118 -9.554253 27.136353 21.87804 -20.892641 5.098468 7.6561866 18.667597 9.486157 -4.008335 1.2262042 -5.183783 34.075645 11.7771 -7.0482736 -11.980173 1.8880242 2.8119996 -10.297819 -3.5007737 18.527287 2.8554256 -6.3102837 -4.3269577 8.246104 7.325267 15.184117 23.11842 1.6740288 -4.17135 -5.4529014 9.386152 7.023977 1.3943883 3.2317238 1.2844259 -10.338247 -9.307748 13.243223 16.848568 6.3343883 -2.7620807 3.4782786 -7.280301 15.034038 10.092749 -2.3056908 4.963946 7.8634286 -6.39629 2.18084 6.9072 -4.1433816 0.9861146 18.969877 -4.646515 -6.3070726 0.8260477 -14.720352 10.009407 -32.694508 -5.6563506 -11.389029 -2.8788688 -4.4848456 4.2057858 2.3173413 14.236051 -7.298879 -11.895927 4.210803 2.374437 28.576077 -7.0120525 -8.622621 -8.679714 4.952016 -2.6120906 1.0743372 -9.66413 12.297198 4.497193 2.2875364 -6.1864696 -7.1276007 11.5798855 21.606188 8.386118 4.6976943 1.7304047 1.7367887 2.8382025 13.506206 -22.218096 -14.292735 -10.4116745 3.2403948 -12.449937 -6.2152443 -7.7847753 9.95817 -2.9128995 10.791841 -1.5319636 18.30557 -8.505327 -6.2285166 3.6003213 13.896807 1.638864 18.844023 17.910698 -1.9411057 -12.107538 9.373302 -1.8512071 -4.000844 -2.0633724 -12.822745 1.6599122 20.75292 -0.14134157 1.0594938 -11.722295 14.1192255 3.1705844 21.105497 2.9096942 18.733727 -6.354489 8.964777 -17.66336 0.6288924 9.815321 6.837953 9.577613	(12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA. It is a conjugate base of a (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA.
91972278	1.9035953 4.048568 1.2043585 -2.4992716 -3.3412745 -5.9909587 -6.2548537 -0.7615259 -5.780836 4.0610375 6.624363 -11.321841 0.20600963 5.364583 -2.319023 0.7708756 0.4683761 -1.2969332 -10.212402 5.243416 -9.037579 -6.0393467 -4.710652 -6.7363863 -5.6437902 5.867985 0.77763 10.622409 -1.6716678 -5.295595 3.0809958 -7.750266 -4.541776 5.7088113 8.206027 -0.09693551 -5.7693863 5.4208007 -4.099699 4.00707 -5.1368203 -3.3944733 -1.0233649 -0.92346513 -3.0130427 -3.7206154 0.3806567 0.47363615 0.4035689 7.3271804 5.4504952 -1.9368289 2.960913 3.9901838 3.93785 0.032410078 2.908351 2.9075494 -5.110926 -2.7137525 -2.5535674 -6.8799343 0.841853 12.165124 1.0637202 -3.739105 6.1204333 1.657834 2.2910354 -4.2218556 -2.0707135 4.2746882 -5.8487787 -1.6592011 1.0261893 -2.850118 -5.343385 5.7217965 1.5024155 3.8679876 -5.2937717 -1.0269744 -1.3873622 6.0003557 3.1875026 -5.153811 2.9317732 0.20124215 11.059039 -3.5751486 2.7142353 2.14142 0.48215955 -0.6122897 -2.899056 7.9168906 -2.3171499 2.9358146 -0.40033156 -2.462801 3.5051906 -0.64395404 -6.2698183 -2.8526633 1.9974419 1.0424308 -2.8795006 -1.4143739 -2.9786818 8.591022 -3.2427835 -7.284509 -6.7316747 -0.056545027 6.2431417 -1.0944474 0.63880605 4.581716 6.653613 3.6879146 5.2586966 2.8799944 -6.3269386 0.5412202 4.761384 -10.461593 9.594913 9.208995 -1.3412004 2.8765335 9.170565 -0.76639014 -8.3729 6.3956933 6.4889803 -0.07845147 4.5586796 2.946612 10.048657 1.1042778 -4.269102 -1.9917316 -1.4566468 4.3701754 7.6110578 -6.1752667 0.57915395 5.0468082 -1.9825051 1.339122 -3.0370598 1.8951418 -11.66515 -0.24705803 2.5257626 -2.1182294 7.4550586 4.095284 8.583955 -2.433278 -11.017689 1.827542 -4.9421954 -7.5777717 0.9919164 -2.9808364 8.624353 6.3954844 -5.854092 2.1515856 -0.88945657 9.738227 -0.8291542 0.7300374 -3.949152 -2.242962 7.004383 10.906694 -6.125602 -8.741334 1.8497149 1.9732624 -4.7544093 3.2988923 7.3377213 -2.8880749 -0.5728575 0.7662497 5.3236713 6.1256037 2.1410513 7.047458 0.92088884 -2.9990025 0.5667294 2.0403535 2.0036817 2.7952795 1.6784523 0.69656736 0.9510503 0.7973748 4.4491954 5.0097637 3.5304894 -1.212167 0.6389979 0.3307619 -0.1870195 2.568286 3.3215442 -4.3958664 0.91733575 -1.5722325 0.7155931 3.22796 -3.1073163 -3.6760082 0.81732726 -2.6079156 0.99795526 -2.6385736 -3.5483944 4.852225 -10.004174 -1.7797499 -4.444986 1.2005064 -6.2044983 3.548196 3.2940433 0.4521259 -1.8960954 -1.1851385 5.1462226 -0.7321264 6.025286 -0.14184164 -4.2618203 -1.2791939 -2.715726 -0.4446963 1.951858 -1.1819451 4.975008 -1.073343 -1.1383388 -1.6102961 -3.4147701 -0.8558538 5.689106 2.8614728 -2.2927105 4.1873727 0.11390094 -0.42690188 2.8688908 -4.7379937 -3.7053707 2.0214798 1.2960231 -3.277605 -1.6565663 -2.279126 -0.41615102 2.559599 0.58643717 -2.0152366 7.369116 -1.9776216 0.09661004 -5.5226345 -3.1231098 -1.60507 8.317429 1.0352119 1.1379027 -3.6906626 0.8888402 -2.7157128 -5.9390345 -1.4930489 -3.4915915 4.1337013 8.973295 -2.1709008 -1.9563286 -1.8714902 6.56053 1.1853263 5.116589 -2.4745889 10.491117 -8.096801 -2.0726025 -9.310621 -2.062446 -2.8963604 1.1890726 5.4665914	Methoxymycolate type-1 (VI') is the conjugate base of methoxymycolic acid type-1 (VI'). A class of mycolic acids characterized by the presence of two proximal cis-cyclopropyl groups and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain. It is an organic molecular entity and a mycolate.
86289081	0.13376 16.223413 6.726676 -11.499109 0.76987106 -32.979748 2.0148413 12.465869 10.007062 4.986396 11.913328 -14.641037 -6.090159 5.5156093 -0.77458787 -11.678458 -0.28568083 -4.601981 -31.140942 15.92939 -22.956423 -23.08723 -19.173182 -15.812102 -14.707853 5.249571 7.3534794 14.304962 -6.6008377 -17.995184 -0.39840508 -11.497403 3.0803719 16.537954 22.999332 7.949974 -0.9465773 16.925194 -0.25785035 10.958288 -12.351249 1.23003 -4.378461 -5.4540806 -18.969288 0.33122525 3.6852522 7.937542 -5.6108427 19.184763 25.424215 -1.7048494 12.942759 10.9210005 23.258589 -7.533406 2.6584141 2.7721238 -10.259185 -4.914823 4.2196026 -9.706056 10.701668 11.178112 -11.066417 8.305065 11.288225 5.729912 7.310665 -6.9030323 3.2219496 12.898526 -22.832827 4.957202 -9.081281 -3.9851952 -25.707876 9.192695 1.919888 12.291374 -18.122229 -17.556866 -6.863924 7.562893 6.584394 -7.884504 13.036619 15.04473 16.182549 -3.2888167 -3.8044477 1.2452543 0.9789934 9.172995 -10.296478 0.4576909 14.332179 -1.0106167 -2.1999702 0.41735244 11.781506 6.428452 -20.64121 -7.148161 2.832806 -3.7928514 -1.4382163 -5.317166 2.4740553 19.29664 -18.754892 -6.4987946 -8.542999 2.5180516 20.226446 -6.50225 0.05762109 4.417364 16.263132 14.675256 20.642694 -1.4632413 -24.581488 -5.71681 14.187637 -30.845129 34.300014 25.147785 -5.8331385 16.857204 16.783278 4.269783 -23.825783 24.945932 30.484896 2.2187762 8.565108 -3.0957751 33.806427 14.441325 -3.9506404 -6.3264422 5.682624 16.750534 36.272705 -21.269167 -3.7276146 28.380056 -20.173872 0.6041858 13.85269 5.0809603 -25.733452 1.8227086 0.61466914 4.8389654 27.124052 16.57323 27.419855 -9.590654 -27.38796 3.323214 -21.19017 -12.728724 10.048939 -17.98142 38.736206 13.521678 -23.854687 2.1405218 8.264071 18.710045 10.983672 -3.9237635 -2.4253874 -9.729648 31.028458 21.47224 -7.620247 -15.80868 1.4712753 2.1293633 -14.372357 4.544566 8.997237 -2.405784 -3.1270282 -2.1857967 7.9052486 4.768298 19.554417 18.681578 5.2074556 -1.6867445 -9.34234 6.822677 7.0448613 2.9284623 -1.130783 -0.38052103 -13.824235 -9.695342 10.991467 23.22653 6.3273983 0.26065895 7.0140047 2.3102627 9.829346 15.879905 2.0972986 -4.859574 -6.4488435 -1.7294375 -2.9412153 10.7907 -11.610521 2.005607 13.03304 -2.9564092 -3.1952693 -2.0327616 -11.482733 9.62383 -18.908863 -10.6571245 -10.28899 2.1705596 -6.239809 6.783858 -0.6067891 9.919796 -8.749143 -2.921087 1.751235 -0.37177345 20.255678 -3.0798182 -11.692741 -1.7624326 7.8175135 -2.0759506 -4.3082585 -9.131808 14.532681 -4.113615 1.5049623 -4.752341 -8.712338 2.0066469 16.250584 9.192955 -0.5665116 8.685689 -0.6095169 9.445437 8.588228 -21.55495 -2.495095 1.0672965 -0.834318 -10.634232 -0.31973663 -1.7316955 5.483674 -2.9387305 6.1500616 8.237603 16.601007 -8.284301 -0.4385459 2.87219 10.95629 4.7057147 26.867846 11.47103 2.3337455 -9.9690275 0.64390945 4.923142 -4.0552645 -6.8291078 -8.102903 3.1034303 19.82748 -9.395247 -4.183839 -6.5026197 14.408648 -0.101288065 20.713615 -5.010585 24.835756 -12.295381 2.6457283 -22.32036 -7.1834526 -1.1613309 13.724873 9.278736	UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine(3-) is a trianionic form of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine having anionic carboxylic acid and diphosphate groups and a protonated primary amino group (at the side-chain of the lysine residue; major species at pH7.3. It is a nucleotide-sugar oxoanion and a dicarboxylic acid anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine.
25203092	1.3643601 1.7653819 1.2249136 -0.60916597 -0.52796465 -1.2822789 0.5237731 2.217562 0.40927905 1.6404896 2.9948478 -0.78919876 -0.6033877 -0.52094483 -0.0052329153 -1.8824189 -0.9681339 -0.15538678 -1.5237584 1.0680704 -3.4823542 -1.7600873 -2.987465 -0.88511723 -1.8229365 1.1198748 -0.70009595 0.57931507 -0.8138834 -1.6867871 -1.3528258 -1.5781912 0.36640486 1.193594 2.2856512 0.5125497 0.49311197 1.1014535 0.6995093 0.17725286 -1.9263146 -1.5202864 -0.26326126 -1.1454567 -1.4334288 1.7918662 2.176204 -0.5673055 -1.5145881 -0.6933551 3.9374888 -1.4865936 2.206182 0.9866187 1.9775695 -0.93244076 0.26289952 -1.4649204 -1.9399312 -0.48221046 0.9138608 -0.47297394 0.31693894 0.89254063 0.18067494 1.1588633 0.5817589 -0.44474387 1.0615765 -0.9105904 0.013903864 1.108593 -1.9047475 -0.47402734 -0.7113842 0.07778327 -2.1732025 0.46693408 0.14254981 0.8543892 -0.5744312 -1.8433543 -0.39611068 -0.21311842 -0.2381023 -0.54597986 2.4792662 1.3099784 1.3299787 0.6546231 -0.24939914 0.07670018 0.2573349 -1.2418095 -2.1970968 0.56101894 2.6269248 -0.51034474 0.80235994 0.042867806 1.6364055 1.1683383 -1.0816308 -0.7327871 -1.3329235 -1.0018241 0.71277374 -0.93919814 1.6912615 1.5561641 -2.2712178 -0.81792426 -0.21643579 0.88996583 2.5322912 1.4634256 -0.16497618 -2.323352 1.6948069 0.24334502 2.5343392 -0.5026837 -4.2938724 0.32778427 -0.0057193786 -2.199109 1.8906584 2.3399835 0.74662185 1.0144079 1.5354184 -0.0892666 -1.4212493 0.7255954 1.2660344 0.54012537 2.9868088 -0.737337 2.5784795 0.17882879 0.73877305 0.6827604 0.1796916 2.009549 2.4835982 -1.5844474 0.4386243 3.4898436 -0.82916635 0.47437882 1.8789575 1.203078 -2.7617216 -1.634404 0.36895388 1.2860084 1.7387193 2.1098456 0.9597727 0.0024331063 -0.512181 1.3757173 -1.7851425 -0.36622432 0.9918047 -2.885743 1.4534305 0.8385366 -3.1843672 1.654518 1.192905 1.7465259 0.3987979 -0.7172632 0.2080141 -1.172321 2.4049401 0.82471585 2.484127 -1.3801407 -0.21709326 0.94961077 -0.86790013 -0.9287283 -0.62502384 -0.17033546 -0.2935729 0.2726439 1.3016587 1.0359666 1.130656 3.8315706 -0.09468451 0.1387738 -2.3606591 0.21565035 0.94792056 0.13148846 -0.53575295 0.20788589 -2.7731283 -0.9203636 2.1885247 2.421577 0.7778967 0.5599041 -0.0041856244 0.460149 1.6736975 2.3799267 -0.95278186 0.046138808 -0.15762787 -0.4236741 -0.5753765 -0.82529414 -0.4393332 1.3869349 2.5439596 1.3609568 -0.10511395 -0.83151615 -0.61016613 1.2398967 -1.3740478 -1.8471621 -0.12320707 -1.0713571 -1.1947312 0.25313812 -0.7054644 2.1611989 -0.031688854 0.65993965 0.74101114 -0.89006 1.7531285 -0.90742 0.81812704 0.67101985 1.6162603 -0.639997 -0.6043286 -1.1313637 1.2880793 -0.48285848 -0.42932206 1.1970572 -0.7583195 0.07029714 0.92566663 -0.4874175 1.6083443 0.38373312 0.9148107 0.8085141 -0.22648266 -2.5067253 0.36377746 -0.50391746 0.75886244 0.7421837 0.3694023 -0.5098918 1.3298452 -0.6511519 -0.14577922 -0.5653766 1.9358912 -0.1488463 -0.8699721 1.68869 1.8656726 -0.91798306 2.299504 -0.23603117 1.3485786 -1.7769922 -0.41068047 0.15457755 1.5508543 -2.022836 -2.4611056 -0.2040219 2.408606 -1.7967095 -0.2588712 -0.40584004 0.08072773 0.5396653 2.3752947 0.49224854 0.34074417 -1.529676 0.97970617 -1.0213226 -0.82047063 1.1506064 0.9066356 0.68008715	(aminomethyl)phosphonate(1-) is an organophosphate oxoanion that is the conjugate base of aminomethylphosphonic acid, obtained by deprotonation of the phosphonic acid group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an (aminomethyl)phosphonic acid.
57455226	2.8791494 3.1044974 1.8393681 -5.758099 0.10707265 -3.3289218 -2.673313 4.203671 -5.056542 3.9761887 5.1983166 -5.5906367 2.0348184 -2.0971873 -1.4520942 -4.280811 0.15626146 4.484111 -6.637629 -0.5979756 -3.7781253 -2.7495682 -0.20527674 -9.990413 -2.0390148 6.0225406 1.1375567 7.5340824 -4.2910204 -5.109005 -0.48323038 -4.9913864 -0.64448595 4.889943 6.4609118 4.589775 -2.903703 10.350746 -1.476114 6.665904 -1.1721737 -7.5597744 -0.006162327 -1.4775003 -7.5976696 1.4847564 -1.621226 1.8857961 -1.2911533 3.7856357 5.957837 3.026293 5.59696 5.3911424 3.018168 -5.4007797 1.1152797 -1.650261 0.42979404 -2.5601342 -0.5127093 -7.8015356 -0.2938254 9.391939 4.5947776 0.5821059 -0.03683117 -1.508825 3.6375456 -3.5593538 1.1942112 -1.2884376 -4.112418 2.8934715 -2.310693 0.6447566 -0.9543028 4.3529634 1.5683986 0.7119551 -4.571969 -1.7513889 0.53104067 5.8062835 1.3215091 -0.17925724 1.0022788 2.449113 7.8535986 -4.8763094 1.6393437 5.566059 4.937886 -1.2792847 -0.570433 -0.7606264 0.97593236 0.121767335 3.7791672 4.793476 3.8505461 2.6390061 -4.153693 -0.8962401 -7.3951683 4.6015725 1.1251806 0.11128284 3.6054118 6.4702177 -3.7985692 4.049267 -7.477326 -1.8533518 0.27328902 -0.0064595193 -1.2737081 2.9453652 4.941278 7.4866424 10.2123375 1.6928115 -2.691723 -0.47863007 3.2732525 -12.18289 5.255183 8.747611 0.043268718 5.470919 9.038397 -6.3906555 -3.2166102 2.4482744 5.1770215 -2.114661 3.750147 1.4182935 10.835717 0.52618366 -4.6254997 1.1323341 0.63769007 4.4182463 7.842266 -12.009071 -3.554095 7.9132657 -6.251678 0.727684 0.8249592 -0.4284264 -6.730615 1.7159761 -3.2797241 2.1729918 3.8212867 7.322405 11.201859 -0.84362435 -9.1983385 3.1603026 -3.4923086 -5.9123816 6.257686 -0.36159578 3.0157497 7.7723985 -4.028785 5.934132 2.7448096 6.289677 -0.93594813 1.7390758 -1.4081217 -0.19538015 9.710733 3.5063162 -7.786371 -9.034705 1.871181 1.6029706 -3.3936415 1.2036893 5.7116528 2.9883287 -2.6710978 0.54184 3.7188728 7.1853766 1.9950926 10.493185 -2.0687091 -0.62923515 -1.0162678 2.118643 2.0192266 5.2033744 4.1927714 1.0627255 -5.0609226 -0.12581173 2.7865012 2.8356922 0.862446 -5.8563104 0.9759007 -0.21683872 1.025421 0.4050827 -4.0806446 0.19713856 4.2495427 -7.7825255 2.097832 -2.7982285 -4.809546 -3.3287234 6.2352467 -2.5744433 -2.599535 5.572086 -4.7667456 4.173907 -14.214517 2.0396576 -3.5464642 -0.26761132 -5.2719107 4.755471 0.5760225 1.2805917 -3.781059 -3.7310426 1.4027127 0.4541236 9.043039 -1.2076398 -3.2900634 -0.30363926 -0.69895804 -2.0600321 1.9264895 -1.9218429 2.0549777 2.5638704 1.5755465 -0.5421748 -3.5958002 6.816416 5.8790956 -0.74063456 -1.3942796 2.04997 1.5907531 -2.648169 6.292055 -5.15071 -5.54743 -4.559397 2.3690586 -4.681566 -1.2499167 -3.1865988 3.4300063 1.1622257 1.1794088 -4.9927 6.5006976 -2.486608 -4.540873 -2.61372 2.4854903 3.159609 -0.44174027 8.505297 -1.6172693 -1.9075522 4.7012606 -4.0577245 -5.160342 0.7574888 -2.8355622 -2.3679802 6.7327127 3.9138167 1.5300109 -1.9546702 5.2016196 5.0422053 7.3719535 2.535595 4.288096 -0.4432389 2.6834445 -4.4686923 3.9883351 0.44431326 3.306924 3.6063182	10-heptadecenoate is a monounsaturated fatty acid anion that is the conjugate base of 10-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monounsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 10-heptadecenoic acid.
5759	-1.6013622 3.138056 -3.6038377 -2.0969567 1.0515372 -3.2696285 -5.199121 0.32543528 -0.21968251 -3.1232412 3.377813 -3.2508724 -0.9639545 2.1994233 0.8388763 1.1442981 2.1123383 -0.03269559 -8.030321 3.7941334 -3.6563013 -3.7813442 1.768572 -3.95846 0.87165827 -0.59095913 -1.1146834 3.7493904 0.70052844 -2.3369923 -1.4935492 -2.8923216 5.668393 4.959363 0.028168201 5.7998185 2.001964 0.7460029 1.3752842 0.13605544 -3.2621725 -1.1596673 0.97164446 -4.965801 -1.2562464 -1.204483 4.202474 -4.5271044 -1.0859601 2.3127463 3.1352282 1.2320377 4.739489 3.0534537 1.586042 3.109632 -4.1093793 -2.1633294 -3.6301095 -0.91602814 0.6708995 0.580989 0.78751856 3.0558796 -2.289944 2.2053506 1.7022458 3.8215945 -1.8335496 3.1108153 2.2666588 3.7933722 -0.5028175 -2.2992868 -1.6130335 -1.1898032 -0.50662076 2.8201318 6.650629 5.2465973 1.2853081 -3.2086067 -0.36721438 -0.60508525 -0.23822224 -1.6697654 -1.6123023 1.4769284 4.836639 0.02543348 -0.28242576 -2.6094646 0.5153612 2.9543684 -0.35129058 2.8368049 -1.9014921 1.6390077 -4.9387684 0.50353265 2.6697948 -2.1037388 -5.2393837 -1.9902868 1.2026265 0.15503724 -0.73584294 -0.020150665 0.06733543 0.6062473 -0.7879034 -3.5392244 -1.8218046 -2.7657905 1.6895058 -2.2385519 2.4671419 2.7210627 -1.1617231 2.4733007 1.5534678 -4.177265 -3.1937146 -1.5836121 2.2129192 -0.88508916 3.0704553 1.1909627 -0.6513822 0.22204065 2.1061978 -0.63064224 -6.415618 4.705879 4.902795 2.715794 -0.2747514 -1.6902881 3.7169368 2.5482564 0.85561705 -1.0302823 -0.9979408 -0.2370435 3.9891026 -6.889764 -2.7040486 3.2933235 -4.1480165 -0.7046235 3.2507749 -1.8844364 -4.822073 0.48774233 1.4814005 -0.26067618 5.895206 -0.90947884 -2.7054274 -3.082371 -0.44502652 -1.0323207 -3.2788393 -1.2632164 1.6647158 -4.1923513 8.617612 2.9055903 -3.7068453 -1.3923428 -1.5701132 0.44658837 5.5518775 -2.4831297 1.8020478 -2.35741 2.7385297 -2.5018115 -2.2894726 0.1641208 3.1696413 0.283169 -3.3493958 -1.7786998 3.17811 0.8897909 -5.2030945 2.189786 -0.7039961 -0.50503594 5.757174 1.0625184 0.02454713 -0.8042952 -4.054702 -2.0206826 2.2653453 -3.5994604 -1.2549953 -1.8677285 1.210007 -5.646266 2.0975533 1.4003142 0.017228123 0.56224656 -0.49354488 -1.398039 3.3307424 0.04811424 -3.8971813 5.0363703 2.8761044 0.697465 4.0085335 -0.28433603 -2.613911 -1.1061654 -1.2365918 -0.07704951 2.926063 -4.1937447 -4.1495066 0.09818505 -1.909055 -0.3894487 2.3162038 -5.573005 2.3364606 -2.2614136 3.9585567 5.16579 1.4011785 -0.086955965 -0.90153235 0.5265053 0.90281653 0.42780685 -2.382212 3.3334265 -0.611661 -4.5973697 -1.0387874 3.105324 -1.8906446 -2.0103085 4.2116575 1.4361093 -3.894288 -0.70362765 1.2551996 2.7360556 1.6001822 -2.2634246 -3.4991286 -2.3376477 3.9949493 -0.7711141 2.4789681 -3.6393542 -0.3887593 -0.72761786 -1.4564152 2.4311602 -4.2106633 -1.6213815 -0.37058687 0.8352635 0.9932659 1.3553349 2.4435174 -2.4512856 1.7508446 5.9934545 5.7727294 -4.032993 0.7450231 3.9179182 -2.759661 -0.19412059 -6.2426186 -2.7934937 -1.5417602 3.3104756 0.24970159 0.739657 2.5736587 -0.7583704 0.8937696 -2.5298586 1.7248014 1.9974452 1.2029814 -4.0482206 3.2774942 -0.40801913 2.110657 3.2413135 0.36657733 1.6984642	2,3,6-TBA is a chlorobenzoic acid that is benzoic acid in which the hydrogens at positions 2, 3, and 6 have been replaced by chlorines. A synthetic auxin, it is used as a post-emergence herbicide to control weeds in various cereal crops. Not approved for use within the European Union. It has a role as a synthetic auxin, a herbicide and an agrochemical. It is a trichlorobenzene and a chlorobenzoic acid.
6035	-0.15006258 3.5711372 -1.7642039 0.11864907 -0.26251036 -6.8760533 -0.5843148 4.6303678 5.759431 0.8317072 0.5746012 -4.9141135 -1.8068917 9.268112 1.0327594 0.051811993 4.1132035 -0.710809 -13.465694 5.3399806 -4.240131 -5.6516347 -5.037491 -3.6288419 -3.3253171 -1.0836135 -1.177959 5.716078 -0.100995995 -3.8520274 0.13733535 -0.84371394 3.6248147 3.6835208 6.7949586 1.214854 -0.258048 3.5216513 -1.377 -2.1561058 -1.7705165 0.4389799 0.10783603 -1.9577186 -2.4768887 0.36534148 1.5657052 1.9979099 1.2827642 3.6773076 4.1810374 -3.2535613 3.4146342 3.972667 2.251833 -2.454307 -2.492216 -1.797284 -3.2436092 -1.3234198 -0.17618792 0.47882605 1.4784745 2.3430858 -2.6770546 -0.062119473 0.5240467 2.8525004 0.34756738 -0.71496123 1.379692 1.5345659 -3.311281 1.3150764 -0.9885641 -2.7036905 -4.655668 5.175337 4.944121 2.3936672 -2.4541726 -5.453645 1.28441 2.97709 -0.9318234 -2.207735 5.4923015 1.5623696 5.003631 -4.1642494 -0.16684116 -0.44961357 0.5444646 0.17167331 -2.283281 1.0653677 1.5967425 -0.6060048 -0.6721104 -1.217841 0.24126968 -0.45723295 -7.7512884 -1.7169979 5.9144473 0.8724563 1.3207614 -0.52705455 -0.5661607 4.4794574 -3.960365 -0.8829595 1.106491 -0.96995234 6.7175593 -3.3833416 -0.13197672 0.12814698 6.0616217 4.544031 4.800105 -0.78502697 -9.18656 -2.7603817 4.871597 -7.078764 7.506844 3.0755522 -1.8479058 5.364824 2.7019794 -0.17330837 -8.967352 6.512051 11.35198 2.4646761 5.4351363 -0.5904422 6.264924 8.439619 -0.8596767 -1.4699988 1.8011944 4.0664983 10.151594 -0.85092545 -3.392348 8.776445 -6.175797 0.06353842 4.9397492 0.9398285 -11.529314 -0.76844203 -0.890501 0.9765381 8.839443 3.5036056 4.134325 -2.6315522 -4.87192 -1.2971556 -9.536886 -1.4330479 1.0507543 -4.743442 11.310798 3.5238504 -4.5149393 -2.4043598 2.1293907 1.3055521 6.1481123 -4.461344 1.7090048 -1.9024566 5.4733276 3.4150133 1.09433 4.156815 -1.2649351 0.58649385 -1.7210914 -0.44775555 3.8838272 -3.8901846 -0.997178 -1.1915641 0.5932892 -1.8418448 5.5944715 1.0949063 0.136065 0.1178689 -3.5990152 4.6379952 0.49744928 -2.2437062 -1.2867396 1.2715682 1.3267419 -3.9786172 3.8118608 3.9322052 3.365551 1.2495424 0.28188732 -4.1479244 1.4471512 3.2893958 1.8853906 2.9087968 -2.1797686 2.8762434 1.1448026 2.6127682 0.73842674 1.4061861 -0.9611899 -3.51622 -0.6684171 -6.466893 -2.3116806 1.8144526 -4.108154 -4.9107156 -1.9886059 -3.5152023 2.306442 -3.686113 1.0802213 1.6069103 1.9398268 2.9320755 -2.9325602 -0.88424844 4.0084968 0.9439043 -1.7200038 -1.8148216 0.8380965 -6.5246286 -4.183051 0.47401702 2.8265746 -0.12225313 3.0178456 -0.84313107 -2.0905294 0.07108701 4.088828 3.7298856 0.99565554 1.3303254 0.06789236 3.2436454 1.1871386 -8.970056 -1.6364849 -0.5357069 -2.4767587 -2.141737 -2.4272091 1.4128283 -3.4790127 -2.0586526 1.2519699 0.4684341 1.942877 0.069535784 2.9382756 0.120672345 0.8568173 2.4546726 8.031252 2.6920345 2.5060587 -2.039701 -0.6361495 -0.36508188 -2.1026843 -4.4155326 -3.1896703 0.25107872 3.337074 -6.426636 -3.2144797 -2.4991238 4.8320413 0.82113117 -0.6224125 -2.8240967 10.832176 -3.3710392 0.77883714 -5.77909 0.06903183 -0.26664317 2.194462 2.0614524	5-bromo-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside compound having 5-bromouracil as the nucleobase. It has a role as an antineoplastic agent and an antimetabolite.
40473193	5.176698 9.612831 -1.6407732 -1.471885 -4.5757523 -10.555376 -5.3652487 0.71096134 4.8250556 11.68751 11.119345 -7.121174 -4.056453 11.814374 4.0086794 -0.8407833 13.115436 -2.824675 -15.562716 7.6208234 -9.17582 -16.557995 -9.752487 2.1145413 -9.5085945 2.3337758 -0.9392414 12.572851 -0.588248 -9.525144 -2.8694668 -0.42523432 -0.252279 8.066132 9.861705 2.6555262 -0.2720437 9.113976 -6.576341 -0.38874596 -7.712141 4.9898205 10.4981165 -8.174045 -2.9083533 -1.0882881 3.6832004 -3.9242349 -4.729942 2.6466675 10.818206 -5.558432 8.838399 0.24878952 5.493737 8.365374 -1.858198 3.371444 -5.5697217 -2.5763621 11.448801 -5.9598174 -3.32278 9.885542 -3.4106522 -2.7111878 5.403157 6.654126 2.0945778 -2.5328028 -5.5781155 3.5707836 -10.811029 1.7646697 4.686691 -5.3580256 -3.061387 7.448107 5.491783 5.416476 -1.1454567 -5.086815 -2.739508 6.365033 1.4507719 -8.403264 8.681888 -0.44652805 13.316175 -3.2267017 2.6391985 -1.846483 -1.4894742 0.18563163 -5.2947154 8.750328 5.4988894 0.83377266 -4.3792496 -2.64611 3.3584633 -7.7624187 -9.347416 -1.7956098 4.9838567 2.787456 -4.9758687 -9.144161 -3.6783752 11.841596 -13.413061 1.2368422 4.8252873 -0.37226665 11.078707 -2.7158513 -1.430564 -3.8562005 5.158948 5.70813 6.517258 0.5707172 -11.012784 -1.7516254 9.4572735 -12.7010565 11.544563 8.222842 -3.751967 12.313365 5.059818 3.1222925 -11.946 4.213597 13.507083 5.6961336 8.234846 2.2031116 10.394231 8.212523 -4.3461003 0.5869909 -1.1156076 5.1590295 5.4856553 -8.934321 -7.3373423 6.5573745 -4.854406 -0.39838344 0.12560365 -3.4582736 -9.724858 -0.062323038 2.204283 0.44710523 9.611734 7.0484743 5.903243 -3.2348104 -4.568913 2.6887782 -8.88267 -3.4072468 -7.907643 -4.337735 13.610614 1.485395 -14.366172 -3.2913902 3.034016 7.4519186 4.7423186 -0.06811432 -0.30320832 -6.767952 6.1648483 8.16546 0.63506734 3.1357014 -2.7728236 6.7025156 -10.873771 -2.9274998 5.1565742 0.19646141 -8.564179 5.3945713 3.6248863 2.7050445 9.86032 8.117115 4.9000454 -6.4248276 2.256799 0.10549247 11.768113 0.15120971 -2.5305374 2.897238 -1.4415306 -2.5009308 5.4748445 8.76185 5.9639273 6.6008234 4.000883 -0.24842405 6.280937 9.20586 -1.2736329 2.432964 -4.3636847 -6.457837 4.2676373 0.6704826 -2.479572 1.4988749 1.3399303 1.6911355 2.692639 -8.713926 -3.9957635 -0.014132783 -2.4081998 -9.371634 -0.16802222 1.2708645 2.402361 2.536696 2.4479008 7.0128565 3.4853075 -4.2894244 0.087461546 3.4729373 4.343462 -2.0472932 -2.627469 -11.345856 -2.8694415 1.2104872 -6.2690268 3.7107942 -3.6640208 -5.489745 0.6047503 5.8307037 -2.1846857 -7.234954 3.3543785 1.6529016 -2.6390417 2.396282 -0.93482035 6.782123 4.089309 -2.6320784 3.3265352 1.1947732 -6.2531505 0.2605921 -3.682506 1.815055 -2.9505253 -7.1136847 1.2549721 -3.8901608 2.639392 -5.853961 1.7959278 1.9899983 -2.1497989 5.2284865 13.138176 0.26773664 -1.371991 -2.2901123 -1.6770451 -4.388526 -7.4714527 -5.676909 -3.3078566 3.931845 2.582112 -7.615745 -9.698897 -0.041040555 7.690187 4.132799 4.361396 -2.445548 14.515151 0.6634691 -2.8439496 -10.213576 3.0113373 1.0886079 4.3327794 8.003885	Betamethasone phosphate(2-) is a steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of betamethasone phosphate. It is a conjugate base of a betamethasone phosphate.
70678767	7.1091723 20.93893 6.142841 -12.219201 -3.0893085 -27.958467 -11.540707 5.763962 -3.6438003 12.065454 20.421757 -15.73422 1.6748517 14.152973 10.413377 -8.578161 13.374199 0.43428457 -42.92937 17.027748 -10.501139 -21.252392 -8.734891 -20.34078 -16.349224 5.858058 10.816373 25.392012 -8.342343 -13.684621 2.0769134 -8.304566 -3.7048023 14.142719 31.651508 10.146258 -2.0072424 16.552462 1.670811 3.2184825 -7.516554 -2.3055825 -3.4992044 -5.1961856 -8.574129 3.0579813 -0.23939744 5.7864122 -2.4597077 22.046051 17.550703 4.563977 11.484921 8.119596 9.987588 -3.5438354 -8.657753 8.98667 -1.9659755 -8.407647 0.10447271 -15.996559 -0.7015268 18.934591 -0.8054772 0.42257923 9.250944 1.357568 6.334149 -11.885926 9.532814 3.1392639 -15.918577 5.4648805 -5.431284 -3.0147517 -24.59152 25.619843 8.296287 13.662989 -13.096334 -4.563836 -0.8764699 14.44817 7.599729 -6.4425178 1.847579 -0.15307029 26.800512 -10.732672 3.3180926 -1.3475069 7.038579 -0.32763332 -1.7430621 -1.1096779 5.575269 2.11094 -4.263668 1.7625909 15.018929 -4.1569905 -21.278303 -5.4625244 3.1691885 11.5013075 -3.8217237 1.1226568 5.9416504 8.310992 -10.963422 0.6820176 -13.180464 -9.12454 15.073441 -8.340875 -14.697832 14.073996 16.757572 20.445152 23.33875 1.8852632 -6.8285074 -2.4010534 16.978222 -38.13969 25.144941 23.069666 -16.680887 15.520603 12.523407 -3.3782187 -20.455027 16.48131 31.779049 -0.59709805 4.7880554 -4.0797653 28.79721 17.896864 -11.080036 -0.31827483 4.0082197 11.1841 31.890982 -30.94277 -10.211648 20.337442 -18.72255 -0.5325414 6.6408362 0.21142302 -25.034897 8.7317095 -0.1732099 4.8014736 16.42876 20.29591 30.557032 -10.460541 -28.162971 10.150826 -4.9205356 -9.372691 19.872845 -2.0346568 32.1432 20.13012 -12.604158 3.6554344 4.4410534 24.91289 6.840325 1.1843933 -6.853417 4.645148 26.86999 15.970851 -12.258426 -8.07957 -2.2286353 1.5838591 -24.424427 -3.0595376 10.362292 -0.48821026 -7.1856213 -5.139128 5.367546 8.287716 10.078711 19.58437 4.414587 2.2049932 5.307689 12.213334 15.074087 1.3222913 7.5551863 4.608953 4.723826 -1.7511667 8.230241 11.153764 6.274642 -8.185761 -0.83938825 -8.58258 7.9157667 3.9960873 0.19474825 3.3891873 3.4198232 -12.6166315 2.4242883 2.656026 -1.2106177 -6.232276 12.105605 -10.216776 -2.8272476 8.084633 -9.555278 12.523044 -24.86417 -2.238885 -13.638953 3.7975197 0.75579584 9.020995 8.027529 11.363654 5.2202096 -6.67082 1.9149984 -4.7755036 14.478484 -6.2641425 -19.58427 -18.048346 -7.5979714 -5.2245 1.2329319 -8.426304 11.905493 9.57135 -4.5155525 -6.00947 -8.072972 10.644383 11.751746 9.665817 -2.7018886 7.207591 4.801752 -2.9683583 11.757021 -16.542488 -13.019598 -4.7285094 0.19350106 -15.050259 -4.434372 -5.3319283 0.9362693 1.9938874 16.697136 1.9380081 16.580997 -3.077727 -0.43733948 -5.9182816 -1.8136774 7.6921105 16.345839 23.830608 -0.08759728 0.3396656 15.164688 -0.48604202 -13.864372 3.91521 -7.612772 8.412195 19.975111 -1.0945791 -1.3229045 -5.572074 20.587187 12.469198 10.338735 0.024718925 21.62527 -4.7577715 5.4529667 -16.579191 -0.31730753 -2.0757682 10.676177 8.9803915	Furanocandin is a carbohydrate-containing antibiotic isolated from the fermentation broth of Trichothecium sp. It exhibits marked antifungal activity against the Candida species. It has a role as a metabolite and an antifungal agent. It is a member of resorcinols, a member of benzyl alcohols, a secondary alcohol, a carboxylic ester, a glycoside, a disaccharide derivative and a carbohydrate-containing antibiotic. It derives from an all-trans-7-hydroxyhexadeca-2,4,8,10-tetraenoic acid and a (2E,4Z)-8-hydroxydeca-2,4-dienoic acid.
70680304	-3.4747286 11.54553 5.4131465 -2.9094768 -3.6692493 -26.693901 1.8312947 -1.2588713 13.298708 5.937656 1.7735497 -7.36712 -11.496566 6.965453 4.7640276 -0.7943293 7.9418697 -10.054703 -30.51211 15.784554 -8.259678 -22.603405 -15.250125 -7.9165535 -9.6921215 4.237177 5.742213 9.451802 1.5428072 -9.512798 4.290673 -6.2249517 2.1493015 13.021839 20.827044 2.557836 -7.4368095 13.621788 0.73220325 1.0050517 -15.05844 6.473271 0.98620254 0.1092727 -5.4183965 0.4831553 -1.4068009 10.513593 -5.3534956 25.680475 11.429071 -3.3871179 12.5733595 3.8716514 16.69808 2.479733 -2.816004 16.063877 -4.274596 -4.070689 8.323358 -11.253266 3.4281678 12.063395 -9.2334 -1.5368739 8.904019 4.973781 -1.1244931 -8.862838 1.2260078 6.7593803 -14.5324135 3.6634157 0.087573886 -6.9981446 -19.222734 14.092949 0.93931264 4.568484 -12.709735 -10.958532 -6.198056 4.8655214 8.373451 -5.6066375 11.551845 4.593086 12.473243 -2.2800083 -0.22164519 -1.9328021 -1.0889877 5.920478 -1.8631196 -0.26965964 10.794567 3.0054612 -3.798703 -5.5396395 13.453311 -2.0589118 -18.590376 -3.7478683 11.699919 3.2672732 -4.9189878 4.851945 1.3419333 7.9434104 -9.472659 5.100687 3.2949731 -2.8553264 19.86635 -12.691327 -6.7565928 8.292733 13.748718 10.770375 9.450288 5.1380596 -15.897525 -4.9322824 9.963327 -21.988796 18.781666 14.222365 -15.538397 10.692964 -0.009469148 8.866143 -19.947865 20.443241 28.765377 2.7734125 4.738571 -3.5284836 25.376701 16.618898 -10.213266 -0.9414142 4.556205 7.5193663 27.620733 -14.04701 -10.537593 20.570871 -14.210192 2.2440467 7.6025352 7.0679984 -15.565075 5.48577 3.5720906 6.991202 25.026806 14.224872 24.909615 -6.715057 -23.02513 -0.81695324 -11.980301 -1.5646224 5.1859126 -4.1885796 36.075996 8.227007 -15.14402 1.0582879 9.277121 14.254177 12.326274 -4.222238 -5.64622 2.01194 22.183376 20.1336 -5.780072 -3.1956413 -12.914035 0.16178298 -14.995987 3.8254461 2.907785 -2.314079 2.9306045 -7.938548 6.9027433 -0.09313019 11.108836 8.463722 4.737773 5.686512 2.3274038 10.66068 6.9058175 2.8295786 4.1263046 1.616978 0.8667686 0.98070586 7.904409 16.359238 7.9287167 -1.7967174 0.2375342 -1.192558 1.3977305 9.967411 6.226762 -2.300089 -9.277049 -3.2610493 -3.779746 10.293461 -4.903052 -0.9761984 8.858205 -6.632884 -1.3788503 0.28534317 -2.551879 14.972873 -9.956615 -11.326667 -11.735943 7.623861 2.5485697 8.390224 1.8557699 4.28004 1.9607668 1.6024468 -0.46365312 -0.684926 12.252636 0.61196834 -19.543425 -11.213821 -2.6578798 -1.0484049 -2.0978243 -2.591747 12.046734 1.0212909 -0.27195552 -7.374379 -5.3035126 -1.6191256 7.823334 4.837922 -8.170365 8.7023535 7.6105657 8.675734 1.9880484 -17.090265 -7.3764706 5.1037498 -8.8665905 -9.486253 3.4819806 -0.31026524 2.275743 -4.642349 10.158278 6.165273 14.206461 -5.243968 2.5513005 2.2903392 -1.9763591 2.110911 20.406393 19.127043 -3.288649 -8.649553 7.0538173 7.7799487 -0.7517769 -0.9350365 3.5834203 0.8303336 13.504816 -11.131442 -8.639888 -3.0237978 15.788551 3.6787186 9.231325 -11.45703 25.443338 -4.6206098 2.6655388 -23.198044 -3.8881679 -5.7106543 12.347968 7.418966	Alpha-KDN-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
135398615	6.5123415 13.631054 2.0945013 -0.8731537 4.013473 -15.320831 -2.0637693 11.671899 8.692699 4.936618 9.187693 -8.152083 -3.359024 10.62307 3.3518782 -4.1643324 1.6360687 1.3197021 -18.230017 8.016375 -12.509313 -9.980274 -13.301483 -4.0241127 -10.77302 1.838218 -2.8005908 8.56459 -3.2130165 -7.726333 -1.1366073 -0.29399833 2.4344075 4.5294433 12.8560705 1.8716927 3.414966 7.922666 -1.1117773 -2.8183627 -8.432525 2.1653547 -1.4657705 -5.014696 -7.879764 2.418633 6.2649264 -0.6754985 -0.9510181 -0.98085445 14.329486 -5.538612 8.396995 6.054315 10.373096 -5.743213 -2.0228684 -4.5453453 -10.434369 -5.332103 3.01665 -3.5200102 3.6050115 5.6821146 -1.9388869 0.09393664 2.5847967 1.365325 4.8764696 -1.7971537 0.7070224 4.1155257 -11.054104 2.0943227 -0.6962098 0.5272906 -12.7265215 6.039989 4.0202937 3.4628363 -2.0339742 -7.4339037 0.9642308 2.0257277 -3.1092591 -0.28061184 12.252508 4.438989 8.004707 -5.5855336 -2.627232 -0.64843935 2.5406806 -2.1677542 -8.112538 2.193733 9.6363 -1.6486957 3.0607238 -1.8624377 4.311283 3.5078716 -9.639882 -1.372384 1.7116919 -3.429089 2.9711745 -4.5423365 3.9520335 12.202444 -9.212732 -3.9587328 -1.494968 -0.53032106 13.814106 0.30218515 -0.5328884 -3.1160014 11.945212 4.398902 12.64484 -1.8039701 -20.337969 0.29809225 8.337664 -13.595983 16.97063 8.956587 1.210672 10.719114 5.1094036 1.9781481 -12.861323 9.66532 17.324728 3.2934785 11.838694 -1.6267971 12.461767 11.802547 2.4442685 -2.8889287 0.3756507 8.836237 15.2457285 -7.8145056 -0.7296301 17.173702 -11.743284 1.425945 9.847053 4.5798254 -18.401045 -4.2541223 -0.36107993 3.019911 12.541932 11.361846 9.290036 -4.8452525 -5.0650716 2.3307076 -16.402481 -3.3558505 3.253043 -11.250597 16.396822 4.320869 -10.496941 -2.6928725 5.064804 4.649415 8.816471 -7.0247116 -0.11468212 -4.459777 10.382436 3.8076785 9.8757305 2.3680124 -2.659378 2.3651206 -2.5968525 -4.0952287 5.0014777 -4.0296726 0.48551708 -1.9920017 0.328448 -3.707845 9.408832 7.5008693 1.3240348 -1.145921 -7.567128 2.6948817 1.237907 -5.2310877 -6.0001903 -0.39918974 -4.443861 -7.245051 7.8010645 10.641064 5.480666 5.854497 1.0065126 -3.3770142 8.741787 10.551798 2.8089662 1.1575898 -2.6702952 5.688904 -2.8044767 4.9506207 2.4434204 4.408042 6.037591 -1.2989652 -3.4473457 -11.234092 -4.7214293 1.9661485 -6.3456926 -10.030767 -1.9940852 -4.9477773 1.9920756 -4.6946254 -2.6829102 7.2111278 1.5537736 -0.6633129 -0.48143592 -1.2783179 10.049066 -3.8808067 -0.30917615 -4.0608244 3.1567953 -5.1227155 -4.072433 -4.268395 8.834269 -1.0221728 1.6574003 -0.7801372 0.549124 -2.6304054 5.9030986 4.2991915 4.0425916 -0.5351436 -0.06521019 7.1901693 -0.8192394 -13.305819 -3.6537454 -2.0988843 -1.8526552 -1.9855258 -0.8039383 0.20256807 2.2634785 -4.2912626 -0.107643485 0.6646172 2.0519915 -1.3838218 1.4425812 6.058818 7.623668 -4.624337 14.452089 3.498152 4.826866 -10.508392 -0.6471122 2.9689686 6.0032625 -8.874114 -7.2843423 -0.13774134 5.6339707 -10.236141 -0.78123826 -7.000765 2.3241737 -3.7188463 5.4999413 -0.10730941 8.179381 -5.7580338 2.6722984 -5.670266 -6.0006795 3.9496686 2.1038632 5.8620067	DITP(4-) is a 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyinosine 5'-triphosphate(dITP), arising from deprotonation of the four free OH groups of the triphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dITP.
49791984	1.0495722 4.630652 6.4754405 -11.814137 -2.4179535 -14.5237875 0.27219927 6.062546 -4.8592877 3.90819 8.560496 -8.287823 1.2370216 -7.081485 -4.3374143 -8.685344 -7.0441747 0.75406396 -5.823343 3.9350367 -14.315298 -11.014381 -10.799882 -12.637785 -1.9881349 8.476299 7.8720803 4.445766 -4.8813047 -10.670699 -4.740707 -12.599157 0.0368549 8.966356 5.9528627 4.677987 -3.1601162 7.9109507 3.0958726 15.875739 -4.2541876 -9.463031 1.2400042 3.071504 -11.0083685 2.979056 0.79287827 2.9793282 -8.349446 7.8031793 13.806238 1.6276323 5.713715 8.247135 9.139986 -1.6401536 6.908007 -0.43732262 -2.7865868 0.20493126 -0.4537966 -4.956287 4.5548577 5.432807 -6.8972654 6.244316 5.2375464 0.54964334 2.1310806 -0.6958021 3.7674255 7.607416 -8.426994 -2.2667058 -9.843057 -0.91913074 -7.7869077 -3.498552 -3.3102953 7.02237 -10.70778 -7.980397 -3.2951386 4.353298 6.1391177 -5.5894213 -0.4750886 10.651412 -0.13298883 5.3092976 -0.8782528 5.1827464 -2.4429915 5.8463025 -6.9150143 1.4719259 2.4404452 -2.7521338 -6.4388657 1.3428026 3.6977122 4.4608173 -6.590885 -5.672785 -4.004794 -3.7191253 -1.9999394 -3.139152 -1.138657 7.923005 -6.8294663 -6.258781 -7.1583385 3.9905047 3.0072684 -1.8935883 2.971311 0.78395265 6.9079294 6.2642145 8.460932 -2.6291282 -6.9454226 -4.1164827 3.3892095 -9.178415 14.337782 13.912896 -0.46004164 1.2315956 13.0597725 -0.029336166 -7.0208015 7.8927484 5.98692 -0.4209573 -0.47992545 -2.3172412 16.767939 -1.4587553 -0.51715976 -1.5692948 5.9909363 14.307915 13.826801 -10.150182 1.739931 7.9751024 -4.0374107 2.0051346 0.92058027 2.9925265 -8.76895 -1.7270204 1.1328223 -0.79680425 8.805182 4.377542 7.775287 -2.0325217 -15.084221 4.749828 -2.878213 -10.899278 3.1249034 -14.468774 10.785654 5.825438 -10.101505 5.235608 -2.092951 6.2896175 0.108223826 -0.82791495 1.7017535 -5.3928947 15.116457 8.65946 -7.3456964 -17.452076 11.998234 0.85093784 -6.992746 5.1718445 4.768073 2.163151 -7.7152133 1.8422694 5.8714457 9.478363 11.467533 15.05136 0.37862697 -5.7219534 -11.471164 2.1139517 0.8616665 5.3468075 4.117684 -3.4711838 -11.424632 -3.334086 3.996445 8.804179 -2.584529 -3.7421553 6.4988837 3.2024252 5.6325765 5.802539 -2.5941038 -1.0946244 -0.47620445 -1.6102575 5.656808 3.4545908 -12.576174 -3.758393 4.495313 2.9566731 1.6643422 7.8161993 -6.5437393 4.4036384 -16.01933 -0.8421762 -1.7109725 0.8262147 -10.086953 7.3178277 -1.2865108 6.049019 -10.109237 -6.0742135 7.1821156 0.69663036 9.634459 -1.8356661 -0.31630293 3.352211 9.127013 0.66210145 -2.7026176 -5.662477 4.1630287 -6.507023 -0.2601454 1.451818 -9.027927 5.3982263 11.447326 5.307288 -0.39329475 6.34042 -4.4631586 -0.70591146 12.086588 -10.302354 4.0071034 -3.2124126 4.9726367 -8.221844 0.88856184 -1.2592568 3.985174 3.4416957 6.8069305 4.0738926 15.317687 -4.6331286 -4.1590843 2.2337565 10.056446 11.797307 12.190659 -0.7154441 3.4947286 -0.005383238 -6.1243114 -4.991501 -6.226359 -0.3677894 -5.5969753 -0.43692705 11.353375 1.610456 -0.089007795 0.99840754 7.8729258 -0.7068998 21.462742 2.8811946 6.581575 -6.4730644 -1.13301 -8.362837 -0.19219689 0.12870565 11.699766 1.4623857	Bis-gamma-glutamylcystinate(2-) is dianion of bis-gamma-glutamylcystine arising from deprotonation of all four carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a bis-gamma-glutamylcystine.
49852381	-0.50656223 2.2343898 -2.2397382 1.0886629 -1.379035 -5.586767 -3.8972151 0.46914494 1.7329566 3.419837 -1.937723 -2.464024 -0.932794 2.7292583 2.627656 0.27620885 1.6644481 -1.198449 -4.8827996 4.2327404 -2.5643535 -5.622009 -2.2505784 -2.5491543 -0.90203553 1.3581362 -0.68695945 1.7168777 -0.7652579 -2.9453533 -0.5916664 -1.1834604 1.7803835 3.861401 3.433247 1.7284031 -1.1449585 2.8540387 -0.16682675 2.5885546 -2.8004723 2.5668807 3.070388 -0.04239872 -0.21303008 -1.0851103 0.72757447 -0.99089265 -2.2310767 3.4522758 4.0044475 -1.8275311 3.1308863 0.31507623 2.5025938 1.1358509 -1.3940079 -0.18182294 -1.0237868 -0.9818563 1.9850086 -3.8031511 -1.0276753 2.913955 -3.0042646 0.07619713 0.19594193 4.761682 -2.1256251 -0.5102196 1.9232162 3.4985256 -4.1608305 -1.3142849 -0.4620551 -2.643389 -2.343453 2.3981013 1.4942622 3.8571537 -1.3584898 -2.2335527 0.7474387 2.1317668 1.7218633 -2.6399007 0.6693222 0.24116519 2.909272 -1.3264285 -0.4767665 0.14573823 0.45218498 1.9644132 -1.109138 -0.47311908 0.16202638 -0.97523326 -3.1773932 -1.7683614 0.8643138 -1.7174013 -4.1467705 -0.1494599 4.303709 -1.1736313 0.80747557 -1.3803774 -1.019921 0.16400492 -0.5861113 -0.056587063 -1.3099558 -0.25838926 4.201072 -2.0342572 2.1127965 1.1401489 3.0394132 2.2233157 2.102505 -1.2716128 -3.4180484 -1.5222014 1.973911 -3.1904452 5.364102 1.7119346 -3.2903323 1.4773104 3.5144987 3.0827544 -3.3367977 2.3836114 6.0571594 1.9594204 0.4961373 0.10100861 3.382657 4.0006638 -0.23168756 -0.84533566 -0.93457687 0.97828394 4.998006 -2.4355729 -1.9805725 2.4971893 -2.424616 1.3338937 2.9990346 -1.8857957 -3.9617157 0.47401252 -0.36733133 1.5305934 5.673999 1.2321811 2.03849 -1.7049053 -3.6016397 -0.51093507 -1.4386133 0.2663195 1.8673236 -2.6863356 5.878286 1.7520257 -4.227721 -1.4612998 0.77191865 1.0105462 3.2398365 0.23107822 1.5182742 0.09190902 1.6666777 2.569449 0.15608492 0.64749634 0.773335 -0.53527117 -3.3296354 -2.1635897 2.129576 -2.1238053 -3.676434 -0.5494373 0.72745097 0.43924275 3.4010122 0.2997602 0.5424176 1.3825306 -1.8528144 0.84657365 2.4268277 -0.34089747 0.73232955 0.29341605 -1.6062763 -3.7928548 1.2444302 3.706689 0.17631257 0.17447126 2.7438464 -2.012371 2.474523 2.624315 0.631074 2.3951526 -0.56177896 -0.5025881 1.0345411 0.8793284 -2.4387953 -0.008775296 1.390029 -4.318255 -0.33264753 -2.1049871 -1.8015937 2.1051514 -2.8376594 -3.16679 -2.195383 0.30952677 0.2599726 -0.7811345 1.7031119 3.571022 0.61998504 -1.407564 -0.35008883 0.7173571 2.8533263 -0.46000075 -1.6284478 -1.9202522 -2.2106805 -1.4273129 -2.1979394 1.7408425 -0.33981872 -3.1352065 0.3145542 -0.63936144 -2.4164221 -3.2721512 2.3639789 1.2319868 -1.6625273 1.9548104 1.9510951 2.1550946 2.5993996 -4.203668 0.9425632 0.1348939 -3.1510806 -1.4274087 -2.4192538 -0.79527384 -2.1395743 -2.0974286 2.6172237 0.35734063 0.06825607 0.9282412 0.43513367 1.6231121 0.09017059 2.1186557 2.168895 -0.7066906 1.1620042 0.16438991 -0.1648129 0.3174887 -1.232643 -0.89794993 1.6624495 0.8643162 1.6747663 -3.6785285 -0.81818813 0.58627576 0.19050296 0.5370088 0.609913 -2.3784943 3.949499 -0.2617567 -0.60627395 -4.820437 2.3739676 -1.5612472 0.66466624 2.8375807	(2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid is a 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has S-configuration, whilst that attached to the hydroxy group has R-configuration. It is an enantiomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.
24892726	-2.953231 12.824915 7.7056723 -0.077814355 1.3148804 -32.956497 3.1977718 -1.0378193 20.395615 6.4080744 -2.060648 -9.226907 -16.608387 13.703594 8.677607 -4.6121073 8.789902 -13.166728 -39.85211 18.600468 -8.945193 -22.583794 -17.574253 -7.9368277 -15.516135 4.284551 2.85746 9.212511 2.8561313 -8.101251 3.4381232 -2.0514936 5.2816577 13.901288 28.704374 -1.335006 -8.477732 15.830916 3.4060657 -0.50035244 -19.464548 4.7942386 -3.7026494 2.2609406 -4.292441 1.2680078 -1.6367114 11.618867 -1.5263753 33.876316 10.633703 -4.9089117 15.782377 0.8107624 23.59048 0.8547554 -6.9118633 14.731759 -6.2765727 -3.309583 6.0612283 -12.41346 0.37545702 8.990693 -8.627399 -1.7989402 5.4701195 7.410328 -2.7255683 -13.478139 1.0775297 7.813518 -12.908195 7.748234 1.4945025 -10.764748 -25.415743 19.27957 -2.7151368 3.0571983 -11.848807 -11.496435 -7.9159884 3.7347426 7.619785 -1.8535135 15.786264 4.4218307 11.525041 -6.152823 -0.72699094 -1.8719753 -1.2946856 2.9150052 -1.3364338 -9.361724 13.024198 6.1188827 0.049436986 -5.757822 14.708302 -0.8598901 -22.019598 -0.2644608 15.926315 7.7937512 0.096215785 4.6103115 3.3390965 5.423632 -10.873136 10.86432 9.082271 -4.570555 23.84117 -15.662413 -7.9916296 7.004739 17.035807 12.874716 16.178806 5.3934555 -20.285934 -5.726051 8.693701 -31.388212 23.912643 12.150273 -20.479832 12.092566 -0.9688288 5.7257137 -17.210848 24.46628 34.978848 8.226695 9.964873 -5.4195943 22.412794 21.522411 -14.606801 0.8826363 7.75216 5.884947 35.686398 -9.690499 -13.555618 24.937141 -20.49965 4.6024237 16.171011 6.6526213 -15.024206 5.1233716 -0.99641466 11.102664 29.755754 15.903542 30.62675 -6.7613645 -27.957138 2.224455 -12.817649 -0.67912084 9.373082 -3.7660222 46.522453 10.704344 -15.379514 -0.62459683 12.469878 17.683905 13.0342245 -5.2583923 -5.1179867 2.6165621 18.70072 18.064562 -3.9357371 -1.2459054 -18.406136 3.958141 -15.898883 -0.5392798 1.7786124 -6.9686713 7.305754 -14.572891 5.1446257 -2.5169497 10.00444 8.729272 2.9579325 11.7399645 0.858071 13.237676 2.241787 1.5262411 2.887223 3.4446878 3.3055415 -1.4865925 9.11492 20.938549 9.643395 -1.6904615 -5.5586653 0.96364933 -0.49356192 13.98779 3.7842922 -3.450526 -13.688565 -6.745459 -9.260906 12.679596 -2.9914997 1.334461 8.055071 -11.876142 -4.5766854 -4.301031 0.79615384 15.649621 -5.801344 -17.049204 -15.667813 3.5241401 9.086021 6.0385585 1.3646519 4.1056604 6.094037 4.363431 -4.9989223 1.218376 19.175863 -0.95399696 -21.941767 -9.612536 -7.0578084 -4.1375575 -1.8006891 -2.140705 14.375237 4.960298 1.883884 -11.522268 -3.614834 -3.3691823 5.0030956 5.1831913 -11.665531 8.9950285 12.766243 14.307691 -0.73162735 -24.485895 -11.813804 6.5848784 -13.009221 -10.223434 5.2553115 -0.6763712 3.159821 -7.409336 12.271295 7.381471 14.716239 -2.0117643 1.7520553 1.833351 0.45834026 0.535655 25.480259 24.437292 -1.2333455 -11.379482 11.2668 9.939504 2.8483267 -6.273565 2.2248704 -0.6814234 16.214691 -14.380733 -10.248851 -7.7569995 19.86977 6.382077 5.28846 -8.240838 28.012623 -1.452858 7.5964446 -22.294195 -2.9308348 -6.5881705 13.141099 5.9451194	Glucomannan is a heteroglycan consisting of beta-(1->4)-linked D-glucose (G) and D-mannose (M) in a proportion of 5:8. The basic polymeric repeating unit has the pattern: GGMMGMMMMMGGM, with branching through beta-(1->3)- and beta-(1->6)-glucosyl linkages. Acetate groups are present on C-6 every 9-19 units of the main chain. It has a role as a nutraceutical.
56927935	-4.0895333 42.023613 1.5674714 -72.6956 0.644547 -82.56919 -24.227182 27.572714 -43.944546 12.728423 42.135838 -61.755344 4.030517 -16.519041 -3.978864 -37.29464 1.5905303 -7.315305 -61.89107 36.33982 -64.47913 -34.66876 -25.09165 -58.519707 -22.972717 12.108882 41.51769 44.615265 -32.432568 -55.00489 3.0842266 -31.378675 -1.8538412 49.28234 22.29725 32.9864 -0.4600151 28.635609 0.7310821 66.42755 -27.550821 -0.017971091 -6.952114 -9.955425 -75.69382 -14.35673 16.048616 12.745658 -22.621603 52.90126 52.79049 25.990377 4.7975264 32.640022 30.167389 -7.3781905 31.326456 4.839546 -17.40576 -18.429304 0.7593521 -24.765038 48.93911 22.54376 -47.92482 35.610252 37.121723 24.115637 -3.489961 12.274019 2.661504 51.885815 -60.10917 0.950401 -31.46223 -5.579705 -41.044174 -0.82571876 20.360281 67.79314 -58.457653 -40.87786 -30.913788 49.134285 40.30951 -35.414326 7.7595124 27.482689 54.428223 -0.007529184 -8.922806 -10.0656185 -18.763977 40.11386 -7.9373074 16.345995 -0.36010504 -6.530653 -52.253475 17.76576 13.556493 4.828359 -43.453476 -36.418056 18.196218 -29.022135 -24.789927 -10.841567 -8.93163 52.975742 -49.967 -47.835667 -48.957676 17.635117 31.837784 -28.643784 27.99314 43.028885 15.759083 52.613117 21.637983 -11.281614 -38.88448 -2.285435 48.31379 -66.86714 81.51608 85.469444 0.85949075 24.400427 89.83476 8.005363 -65.22519 61.25656 52.649883 -16.328123 -28.27872 -19.867773 84.17058 7.819519 -12.990959 -33.390774 17.069405 52.377327 77.76419 -81.45467 -11.034383 38.288155 -59.979977 -1.1474674 33.27263 -12.976957 -45.917 22.60581 -12.128152 -9.8600645 50.87319 24.091148 51.09417 -44.36146 -70.02439 -4.939733 -33.508316 -56.72458 25.564297 -58.009945 99.367355 30.144703 -38.716743 -8.208188 -34.35911 36.727467 30.250086 9.494214 2.4143636 -36.749214 80.75462 72.96182 -91.214035 -93.60445 64.16364 -14.24706 -40.50898 30.620779 49.254215 20.529625 -31.541725 18.473495 24.213772 49.990425 75.31441 42.988373 17.861464 -40.013203 -35.159058 3.7909315 36.53294 22.620989 12.787316 -10.638997 -24.677122 -53.83963 15.721809 43.496326 -7.456626 -13.746853 46.898438 28.8842 45.0507 43.76863 15.15362 13.448591 9.126386 -6.6673193 29.341108 33.72787 -59.463116 1.2579459 19.048084 1.8934555 17.921345 1.8996642 -44.380108 9.217559 -73.12868 11.083433 -6.508809 11.409004 -50.31798 35.49641 1.159324 25.455343 -57.45937 -23.693325 22.828934 25.42257 29.87134 -0.44660008 -3.9147587 7.111148 32.895653 3.7178333 -14.753449 -11.620266 14.358613 -34.83637 0.48582092 -4.067394 -43.354332 26.710894 66.06145 37.413105 1.825707 30.637278 -35.879253 11.779605 62.642647 -29.135101 23.024963 -21.254404 10.624419 -48.08865 -24.41049 8.71232 -1.8173906 6.667324 17.685717 40.848198 52.636635 -17.846539 -12.691561 -2.8769157 18.163893 48.33566 72.74468 -30.158945 -2.1241553 15.701177 -27.590412 -11.677964 -49.225548 -8.61481 -15.438492 35.971916 54.126923 -6.798362 11.513246 8.257036 31.747038 -24.533249 76.77337 -9.934691 47.765278 -34.94295 -15.673303 -57.629864 10.793114 0.4511002 34.54655 29.978348	P-factor is a polypeptide of 23 residues, with the sequence Thr-Tyr-Ala-Asp-Phe-Leu-Arg-Ala-Tyr-Gln-Ser-Trp-Asn-Thr-Phe-Val-Asn-Pro-Asp-Arg-Pro-Asn-Leu. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Plus. It is a polypeptide, a peptide hormone and a biomacromolecule.
52921626	8.025183 20.349386 6.3871336 -7.8838553 6.847116 -24.297836 -4.348374 15.914261 4.6496077 13.3241825 16.852516 -14.633449 -2.6621773 7.221262 5.373955 -10.855508 4.56787 -1.5593371 -31.219719 12.250257 -22.535227 -19.264816 -17.705904 -16.402716 -16.857359 6.9181714 4.6207805 16.899487 -8.486313 -15.984465 -1.0297734 -3.316129 0.98357916 16.000034 18.9057 8.653803 3.8783019 18.909662 -0.836203 5.8861294 -14.411712 -0.26363188 -3.815553 -8.090154 -17.777212 1.5139505 8.298894 -0.06854524 -3.5996566 8.541747 22.499445 -0.55798495 13.624117 10.14045 18.541206 -5.516211 4.433059 -1.8411039 -9.65282 -12.278935 6.214287 -13.160909 10.625604 13.540393 -2.5050135 -0.5129107 8.63645 0.69879586 4.9421463 2.334312 0.6107954 7.8339343 -20.115316 7.449648 -2.7248104 2.65968 -18.292088 7.4696083 6.2509885 6.2531624 -9.412679 -11.126309 -1.3838646 7.634413 3.1318538 -3.8874292 13.554415 9.138354 16.690212 -7.712516 -4.2367253 -0.5899613 5.293931 2.9662433 -7.643885 1.771154 14.5751095 -1.7924998 5.6580877 3.170221 10.158326 8.727917 -10.944433 -2.486176 -2.8610399 -3.3851757 -0.18999808 -1.3486913 6.841157 21.979565 -19.127932 -5.8542547 -12.652192 -2.3219755 15.639747 0.12226522 -2.8787012 0.82403535 14.416938 12.415782 19.48571 -2.738439 -25.251373 -1.1251305 11.054517 -22.65254 28.811846 16.997814 -2.6967463 20.197264 13.875568 0.24615003 -18.126398 18.796513 24.453915 1.1893672 7.24969 -0.13210382 27.479652 14.508951 -1.458789 -6.927874 3.154334 16.965239 27.440128 -22.795763 -3.5403879 25.870995 -21.502645 3.4455535 14.476604 1.6457613 -23.457321 1.829093 -5.1722536 4.558816 18.670887 20.810171 22.512514 -10.385868 -14.031344 2.7845545 -20.095585 -11.653462 9.629214 -12.683346 27.763456 11.065703 -18.795996 -0.4100486 7.084033 13.927326 11.167873 -6.9646535 1.0362784 -6.6040545 24.280766 11.116981 0.38676476 -8.161723 1.9534224 -0.5991123 -7.9978423 -2.8218248 11.9863825 0.54483354 -3.6342075 -2.2996914 4.712608 0.5491555 14.576247 14.400873 1.7015681 -2.5619953 -7.568395 4.432156 3.043953 -3.2317207 -3.2029617 -1.9250612 -9.218561 -11.115339 11.111125 17.90459 3.1646988 4.014024 2.7776923 -2.9014475 13.8479395 14.234201 2.7744844 2.5646753 -0.030154735 3.6431828 -1.6307046 10.924547 -4.8285365 6.62407 13.272313 -0.92165464 -2.7107375 -7.479115 -8.404184 7.839808 -18.075941 -10.699136 -4.4394774 0.5814794 0.232445 -1.6946359 -1.2268507 13.5106535 -5.602693 -7.6603966 3.264854 1.4220701 19.151844 -4.991737 -2.4296846 -4.987265 7.9750733 0.31333798 -0.51564986 -7.654466 14.717879 -1.0406278 2.647172 -6.0198193 -4.1208487 -1.074451 14.712581 8.447307 5.8813434 0.59830254 -3.0519092 7.7061543 6.0225554 -18.869104 -4.7655325 -3.7336495 0.003784299 -8.59845 -2.4193962 -4.1508894 7.9038906 -2.9564388 5.5672517 3.4937983 11.067228 -6.5766006 0.7334317 5.7835183 13.745738 -0.4805043 23.629728 4.9181576 -0.6476711 -13.737545 1.0172251 3.432629 1.8417271 -6.9434543 -8.715803 1.2035075 14.931434 -8.408147 -0.23731117 -8.054323 7.9303856 -5.4814353 17.510805 1.1298275 15.958418 -8.049676 3.7766547 -19.332115 -3.919041 9.422081 6.1249523 8.500979	(S)-3-hydroxyhexanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxyhexanoyl-CoA.
105074	5.4836764 4.4919457 -2.8511014 -1.7104518 -3.7505536 -9.626422 -7.260321 -1.1420678 3.5357933 9.674661 7.504792 -5.081731 -2.450257 10.698185 4.6856523 -0.0053895824 9.459155 -3.4978437 -9.701231 8.572488 -8.094706 -9.172487 -9.818199 -1.7283396 -9.119471 0.5065191 0.5064155 15.466381 -2.919476 -4.8136683 -0.17634667 3.206333 -1.6924275 6.707096 9.932069 0.7289401 -2.33298 5.6576395 -5.424286 -0.97918713 -5.422006 4.7986026 13.467715 2.153775 -0.54690635 -4.0414424 4.9191527 -4.010649 -3.800351 7.851718 6.2122927 -4.344917 7.859963 -0.65038586 3.0143077 8.335625 -1.3382152 7.2436957 -2.6681948 -0.22168049 7.912016 -6.177644 -4.1670384 10.0037155 -7.0955324 -1.3475662 1.9084479 3.332424 3.8592353 -2.154669 -3.214103 2.2353296 -3.9034467 -0.99758404 4.146182 -7.4773226 -5.0818877 10.41939 5.584448 6.1547103 -2.7670603 -3.3875039 -0.50992596 8.226828 2.9871688 -7.922214 2.5552003 -3.291806 12.432597 -4.7325497 3.9842772 -1.8253025 -4.9891224 5.029503 -2.1697776 4.274438 1.5174112 -1.5247544 -4.2788153 -1.2289094 -1.8484212 -9.070297 -9.937153 1.1419549 5.7051573 3.8823423 -9.384915 -10.644901 -4.950775 7.5969934 -11.811222 3.0245986 5.8537803 -0.062510625 6.6999803 -5.9086 0.10631631 1.0208237 4.382217 9.450357 4.247949 3.382764 -3.6945527 -5.8886433 9.416932 -10.8908205 11.527784 3.093905 -4.7651806 9.482643 4.291535 1.3743093 -8.984153 4.7418013 7.8610334 3.0282845 7.7111244 2.8461227 8.437186 8.337924 -7.479291 0.23249352 0.64871985 4.2687783 3.4842103 -6.1191087 -6.2970867 6.3774743 -4.7258935 1.0479054 -2.0833354 -3.8434854 -2.2979517 -0.40748364 5.748296 -0.78365767 6.2807937 3.969105 7.176404 -2.8893468 -8.513371 1.9899901 -8.673462 -2.0894291 -11.538791 -2.9246187 8.97982 1.0888758 -7.0213566 -2.7826347 2.4023304 4.242029 2.6254258 2.18277 -2.3840122 -1.3969063 1.8246899 11.406332 -1.6665852 2.8285596 -3.1524422 10.119418 -7.9032173 -0.25880182 5.9887896 1.0566492 -1.9159516 -0.18437088 2.9342306 2.8030243 8.565077 7.6726027 7.3471828 -4.146616 2.0505521 0.4277621 8.589133 0.40658474 1.3941903 3.1470525 2.2302642 -3.5227787 8.8364935 9.011439 5.7322154 7.7978835 2.4159167 1.1179603 1.8594235 8.658456 -1.5911268 -2.137458 -6.50832 -5.691594 3.1212883 4.10858 1.1003002 -6.2216115 -2.837398 0.51684964 3.9990938 -4.5094314 -5.788039 1.2137228 2.191384 -8.562905 -2.8252563 3.3371067 1.1226374 7.177257 -1.0673394 1.0026097 5.7442017 -1.4200717 2.1802826 4.5012965 4.978126 1.2606446 -3.0304363 -8.361552 -4.618955 -2.038688 -3.366385 2.2740827 -6.5838103 -0.8833239 2.0703397 4.2683263 -2.651935 -5.9315095 1.4687353 2.811582 -1.4684634 1.8054981 -1.2423155 7.4868126 5.8215127 -5.756521 2.3403964 1.9019402 -6.3385973 1.5353328 -3.7080624 -0.7225482 -7.183736 -6.5274825 0.6444534 -1.3594189 4.5429053 -0.18078339 -2.5482757 -1.7163466 -4.3203125 9.715499 9.137203 -3.2369027 -2.466104 -4.078623 -0.097587496 -7.31702 -11.08469 -3.53764 0.29565355 2.6885674 2.8310018 -10.323633 -8.944102 -1.7245897 11.542375 4.5517774 4.8926973 -3.5510302 13.846747 -0.3326171 -3.6364198 -11.082554 0.8211366 -3.6794417 3.771395 5.324564	Pregnenolone sulfate is a steroid sulfate. It has a role as an EC 2.7.1.33 (pantothenate kinase) inhibitor and a human metabolite. It derives from a pregnenolone. It is a conjugate acid of a pregnenolone sulfate(1-).
46224610	-0.22128902 1.5037191 -1.2159939 -2.9193316 0.004785329 -5.355911 -2.6392183 1.3339171 -2.481166 3.8982453 2.9272811 -5.99347 0.25909656 -3.147164 -1.6773943 -2.9399636 -2.1783733 -1.2378645 -5.242712 1.7145772 -3.9204361 -2.341411 -3.2274113 -4.397176 -0.7349828 1.7977887 0.5278431 2.9073071 -2.6386185 -4.3560524 -1.5600924 -2.1956348 -0.43364167 3.234995 2.680349 0.45710212 -3.0262966 2.7994 1.347781 3.915472 -3.2753487 -1.654569 -1.7691439 0.5146745 -3.945884 -0.2018358 -0.299103 -0.41330963 -2.9720397 2.8624234 3.953986 -0.46023756 2.0039241 1.2714375 2.716079 -0.8911955 0.042040884 -1.3215479 -2.3752408 -1.1712081 1.337525 -2.4309115 1.6742175 1.8932676 -1.9795872 3.1694987 1.9443079 -0.11428106 -0.35791373 1.3266602 2.3829875 2.469906 -4.7482038 -0.64802396 -3.3750293 -0.4709592 -2.9165027 0.040623784 -0.014498338 5.3435054 -3.1919003 -3.4493937 -3.21019 2.7139194 1.1228318 -2.389328 1.0717503 3.7648273 1.7410886 2.134669 -1.8105986 1.4330207 -1.8299797 1.322104 -2.4901595 -0.13562077 0.010036796 -2.7710757 -0.5486305 0.65740657 2.6988645 1.5238516 -2.8522315 -1.8711016 0.04847154 -1.7451981 1.8658153 -1.750027 -0.65762067 2.8074083 -2.2881994 -0.45296144 -3.3585634 1.6669163 4.1919537 -1.3808335 2.8929641 0.07051402 1.853556 2.286778 3.0857902 -1.5665474 -2.7117314 -0.4273557 -0.41094935 -3.5734706 5.1000514 5.721773 0.86447716 0.481409 5.369719 -1.057499 -1.816551 3.575997 0.665405 -1.0411811 -0.5702734 -0.122510545 5.6967707 -0.924344 -1.1960511 -1.2279639 1.238848 2.671339 5.325071 -3.2816591 -0.37019122 4.37542 -3.3097758 1.0468532 1.0133862 1.5728636 -1.4534359 -1.2013434 1.6140919 1.2773402 3.86651 2.733733 3.1504579 0.1512022 -4.783165 -0.10431078 -1.0067712 -2.7322934 2.209663 -4.349398 5.3496585 1.9811852 -3.1609993 1.1833577 -0.34914768 3.098306 1.3065972 -0.5998239 1.0438875 -2.1772487 5.0025578 3.0011926 -2.2445188 -7.291125 3.1392682 0.40459457 -2.222059 -1.4396877 1.7135735 0.64271945 -2.4852915 -0.48255607 3.2766025 3.1043036 5.5284586 5.397019 -0.1995374 -0.5194687 -5.400801 1.8606415 0.78300625 1.6651266 2.0297093 -0.40894517 -4.891262 -1.9711119 0.7532668 2.4447 0.57908857 -1.0066985 1.7498828 1.2370703 2.004162 2.7042828 -1.7677327 0.11299537 -0.21718198 -1.4178143 1.2863444 1.9523758 -2.7153428 -0.033259496 2.1402864 0.50171435 0.55376804 -0.18259545 -1.3851323 1.1404634 -6.4358544 0.5402143 -1.5459018 -2.5626023 -4.0171566 3.107824 -1.3150114 2.396802 -3.1446543 -1.112262 1.7208294 1.3232 3.785068 -1.4291321 0.088268116 0.30114847 3.5397296 0.6137076 -0.11072028 -0.6920638 0.08209321 -2.9047737 0.15956695 0.3689107 -1.2450267 2.7547061 2.9992354 0.39869815 -0.3762355 3.4630532 -0.5080814 3.041815 1.9115391 -5.900682 2.0268118 -0.76568323 1.5723544 -2.4390602 0.036265828 -2.1104634 2.3382654 0.89763 0.8941029 3.587565 3.7730026 0.04748084 -4.195184 0.20435786 2.7344959 2.6507473 3.3494105 -1.1435268 1.3453233 -0.65462613 -1.4329146 -1.3547816 -1.5599911 -3.0002422 -2.6268694 -2.0875266 4.070794 -1.5849996 1.0818523 0.015309021 1.2055815 -0.87214655 5.106748 -0.41051683 1.4057151 -2.1145518 0.79572326 -3.6380885 0.22215524 1.9147536 3.4399002 2.7134328	L-canavanine zwitterion is l-Canavanine in zwitterionic form. It is a conjugate base of a L-canavanine(1+). It is a tautomer of a L-canavanine.
15699109	-1.5040283 6.657588 2.2879562 -1.5079107 -0.38904285 -13.537316 -4.498438 0.01463832 1.9201336 4.1130347 7.3694406 -7.6377788 -1.7880603 9.98803 5.873162 -2.5228739 5.621219 -2.232848 -17.742247 8.928672 -3.4869454 -7.5109234 -3.7433736 -6.371148 -6.239376 0.5213994 1.861644 9.109552 -0.5974641 -4.288794 1.6931816 -1.196032 2.9096932 5.597402 10.681324 3.491608 -0.25277978 4.8440685 2.4683788 -0.57566816 -4.7325344 2.1040854 -1.4953666 -2.6880684 0.7799897 -0.99176127 3.5089521 -0.4350626 0.04381953 8.744369 6.880247 -1.0175017 4.794866 1.3659165 4.824462 0.54144245 -5.071854 2.2394357 -1.761563 -1.6463139 -0.1789068 -2.6129751 -2.5630267 4.1647873 -2.0909135 -0.21572852 1.8453069 1.720746 0.6407141 -5.527646 2.7533429 1.847241 -4.4404197 2.8890738 -1.216324 -3.7619936 -11.368857 10.957954 3.3686411 6.106628 -2.6745 -5.379885 -1.9277408 2.081748 2.1631575 -1.7094501 0.24127752 -1.8849361 8.003662 -4.0006094 -1.0761974 -2.9246306 1.7103854 0.8104919 0.8046621 -2.1120226 4.3153534 1.2674677 -2.7203894 -1.369638 4.2292085 -3.6474235 -8.393752 -1.4487662 4.1423516 4.504373 -0.03633318 -2.813036 3.6458113 1.9397211 -4.839308 1.1175841 -1.8647785 -3.667257 9.069309 -5.17812 -1.8871305 4.471568 5.3681364 6.2361403 7.796691 0.29331034 -4.66419 -1.9467746 6.924929 -14.546819 9.936733 6.326449 -8.0584545 4.2117257 1.1039335 1.4531171 -8.8834505 6.214029 12.530975 3.9888704 2.0964308 -4.5606036 8.116837 9.761012 -4.8519816 0.6497087 1.8217217 3.023645 14.093441 -8.106122 -5.559376 7.406521 -7.299298 1.1795092 7.372417 -0.60583967 -10.620004 2.729643 -0.22613785 4.0690055 7.9910135 3.5354612 10.597614 -5.4535036 -10.099605 2.5479321 -2.8970082 -1.8346109 8.732535 -1.3481423 14.986798 7.3376946 -5.109761 -1.46228 3.5366564 7.2267613 5.542637 -1.6496542 -0.14000309 0.90175915 7.9852386 4.904373 -3.9116988 0.08229944 -1.599998 0.07914917 -8.609343 -2.498525 2.2732139 -2.8766165 -2.6198 -3.2665899 0.12451769 -0.5114237 5.4082727 1.9463916 3.0729473 2.16961 -0.49227437 4.9499907 4.209143 -1.1488959 2.388411 1.128151 2.8273134 -2.2851865 3.73153 6.0361676 2.9507666 -0.3486405 -2.368404 -1.3226132 3.6370811 3.9984367 -0.47227725 2.6245136 -1.0392444 -2.9871032 1.0389245 1.9736531 -0.1827997 0.7459234 2.6404936 -4.66092 0.9926248 -2.6548352 -4.620956 3.4022164 -4.177898 -3.5934966 -1.3701316 -0.23346096 2.516662 0.48346147 1.9521258 6.51537 2.5561728 -0.9854797 -2.5237637 -0.98589873 2.7020457 -1.277294 -6.940758 -4.5176816 -3.1045666 -3.6051838 -0.99503785 -1.56185 3.5908945 2.356998 0.09381531 -2.1753454 -3.140581 1.8170216 1.4310513 4.6302366 0.26281095 2.077605 1.6702564 2.2503934 2.0019326 -7.9834824 -3.4349487 -1.7650375 -3.748277 -6.0830483 -1.9715079 0.61092544 -3.231972 -0.72116387 4.187471 2.09052 4.388057 1.6030546 0.56367177 -2.314451 0.53757745 4.24876 9.3590355 6.061043 2.2537384 1.5467182 5.0262628 1.480298 -5.773995 -3.012249 -4.163746 3.7215364 7.2771206 -4.2717957 0.6579649 -2.2977793 8.342461 3.4641557 1.4010532 -0.6170223 10.406203 -1.3205625 3.3002448 -6.069792 -1.2131972 -1.503523 5.0110855 4.823598	Coniferaldehyde beta-D-glucoside is a beta-D-glucoside that is coniferaldehyde in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as an Arabidopsis thaliana metabolite. It is a beta-D-glucoside, a monosaccharide derivative, an enal and a monomethoxybenzene. It derives from a coniferyl aldehyde.
148197	2.363875 20.661257 -0.2370387 3.9331715 5.5248833 -28.599665 3.3680987 13.498575 18.317959 3.3338969 7.084986 -11.913974 -6.260231 20.306429 2.9343207 -5.031066 7.6551514 -0.3346543 -34.05582 18.420713 -14.226325 -16.15375 -17.913921 -6.7565603 -14.013827 0.0756972 -2.6896954 12.969696 -4.286921 -11.839471 -2.0359912 0.7330674 7.4197507 10.709684 21.806845 3.747099 4.968416 11.060233 -1.5154314 -5.978828 -9.686033 10.003667 -3.952319 -8.375929 -14.989024 0.96006685 6.262391 3.1366568 0.83856463 7.8657193 19.767042 -4.9653187 8.327952 8.755225 15.57404 -7.5572147 -6.254101 -4.6923537 -12.77068 -6.504806 3.0724566 -5.0470204 8.0945835 11.746534 -8.309521 2.6643674 2.8327093 5.8883576 7.938255 -3.838404 5.3552933 8.322844 -17.548105 9.309952 0.2001389 -2.1259148 -21.007427 16.074091 3.8007755 6.669913 -5.121034 -13.863945 0.43592432 3.4735117 -4.0533104 -2.4434412 17.133348 7.2080555 12.435916 -11.254027 -3.8017473 -5.1732917 6.831798 2.927687 -8.486595 -0.83816886 14.757207 -3.583357 5.3117743 -2.6803012 7.784793 6.5729966 -20.250095 -2.7230902 7.8091087 -0.91383755 6.464596 -2.648491 4.4011836 17.149887 -13.911367 -4.9938745 -3.134348 -2.145746 20.441967 -4.5973773 -1.9859887 -2.5446696 15.292073 9.898527 15.665249 -0.272455 -29.383678 -3.5161533 11.752011 -22.069136 27.415928 14.611651 -3.4781513 19.57544 7.3012347 5.6440334 -20.382217 18.238964 34.579624 2.771306 16.388578 2.207004 20.51949 21.611572 1.1492547 -4.2294397 3.8448591 10.919647 31.550758 -9.352879 -5.0656424 27.513412 -18.762625 2.990358 18.934706 3.6977558 -30.113699 -0.47372666 -2.7372773 9.227679 23.885107 16.632046 19.28281 -11.184826 -13.205755 1.0327941 -27.21476 -3.9017415 6.9018893 -13.27106 37.841736 8.043523 -15.432455 -5.820618 10.44332 10.614458 15.3943 -8.663459 -1.842094 -5.4417334 22.572687 7.711168 7.107133 8.417138 -7.645158 0.0031069815 -10.380218 -2.7688394 9.99005 -6.073935 2.3514853 -7.7140527 1.8722553 -9.749737 15.482352 8.482745 7.135353 -0.9003754 -5.6441417 11.779974 6.637807 -6.5695515 -9.181671 -0.71310353 -8.2253275 -10.981612 11.203021 16.537838 12.038541 8.0891485 0.3654216 -6.621644 9.201866 13.657508 7.064868 1.4515724 -6.0783763 5.5473676 -2.924416 8.743341 -1.2079284 8.064043 9.958035 -6.4946394 -7.6865425 -16.317736 -6.4267626 5.2351623 -9.038702 -14.478035 -10.048125 -2.8269708 4.3769183 -6.2752175 1.8668909 10.355672 1.7003825 4.1514115 -9.343094 -4.6647115 15.851561 -2.7278478 -9.638203 -7.740048 2.9994967 -8.404498 -7.618977 -4.058191 11.868958 -3.2923474 2.925508 -8.104349 -1.8201067 -2.929826 11.316898 8.253747 2.505938 3.9535732 2.710419 13.7387705 -1.8566327 -21.467245 -8.596228 2.3146362 -6.8251405 -5.038787 -4.829467 0.6096815 1.0373143 -7.124339 5.663366 1.4977624 3.8554251 -2.518089 3.7831125 4.8337326 6.8991785 -6.7947483 21.982824 14.448635 1.4981143 -13.8861475 1.0773361 5.390146 3.3392234 -12.957403 -10.215287 1.1254964 9.612399 -15.638773 -3.7328076 -10.11016 11.351896 -0.1878807 2.3678958 -9.242877 20.699497 -8.433152 3.8551903 -11.972824 -8.193657 -0.1654132 6.2836833 9.045925	P(1),P(4)-bis(uridin-5'-yl) tetraphosphate is a pyrimidine ribonucleoside 5'-tetraphosphate compound having 5'-uridinyl residues at the P(1)- and P(4)-positions. It has a role as a P2Y2 receptor agonist and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-tetraphosphate and a uridine 5'-phosphate.
43260	-3.0541513 2.9035358 -0.1462869 -1.5786664 0.2898803 -4.745632 -5.047042 -0.24663448 -1.8449497 0.5357646 5.091136 -5.6521254 0.29177952 6.9326715 2.69962 0.7624982 0.7667717 -0.22328655 -8.607008 4.176815 -2.081704 -2.5759523 0.25494966 -4.388097 -1.7080904 0.4534428 -1.4005378 6.098172 -1.2429942 -1.8316605 2.1432576 -1.6691155 1.8261468 3.4196136 0.95201516 3.1906524 -0.9286876 2.3279548 -0.40771204 -0.5928091 -1.0688678 1.3714197 -1.044603 -3.708448 0.5978768 -4.3069115 3.3917766 -2.4089015 1.109662 4.184205 3.662708 -0.9843558 2.0001278 1.2991467 -0.04095394 0.4572298 -0.07126159 -1.4476713 -2.1742826 -2.2895813 -3.1051366 -1.4146557 -0.25467575 3.6243348 0.25694728 -2.113147 1.2339156 -0.18851423 -0.25737816 2.3943892 1.116481 2.265916 -1.0705842 2.0547206 -1.8462406 -0.44953653 -4.1351657 5.7564793 3.644228 5.629322 -1.6941646 -2.1897416 -0.11145824 0.23975614 1.1707678 -2.5810113 -0.65722173 -1.7657623 7.9958763 -0.9519586 -2.4454577 -3.274375 0.47794515 0.67185855 1.9729329 2.023397 0.48504403 0.36278 -1.1018449 0.6503974 0.3887542 -2.9350297 -3.6362143 -2.7234917 1.3097422 1.5513898 -0.21680349 -4.1050587 1.2825118 2.0740001 -2.5147789 -3.741912 -3.713996 -0.460692 4.817248 -1.8909378 1.1101949 1.0487812 0.662937 1.7405484 1.9664482 0.43171483 -3.175624 0.328273 3.5054016 -5.4482465 4.326231 3.6405623 -2.814966 1.1440648 3.0419817 0.49644125 -4.4472876 1.3939693 4.65032 1.8551581 -2.174563 -0.16089606 2.9352655 2.8054843 -2.9760854 -0.29209664 -1.964874 1.3857355 5.750935 -6.1237063 -1.5761138 1.5352211 -3.7625444 2.679776 4.3386273 -0.7588942 -7.1523633 2.5245922 -0.83913827 3.1664279 4.4846106 1.0324801 2.0713212 -4.197936 -2.8038824 -0.41446713 -1.598181 -2.6974947 4.87096 -1.8604473 5.7876334 3.8361588 -1.3489833 -1.0881257 0.713025 1.5212603 2.5458245 -1.7644502 1.5844285 -2.1287107 3.666665 2.1971424 -4.7201285 -2.6097157 2.7375886 -0.2595973 -3.8959746 -1.731623 3.8622684 -0.04272753 -3.0165045 1.0637274 0.8589914 1.7175796 2.1856804 -0.25002187 0.7456289 -1.7286513 -2.3235085 0.18124287 1.2189605 -1.2891198 0.7340715 -0.8501998 1.2835807 -2.6862304 2.5336058 1.4949919 1.5457301 -0.13077652 -2.064445 0.08225943 2.7842605 1.845269 -1.0836663 2.508511 0.14555041 -0.5367785 1.340277 1.5430039 -1.5165802 3.074167 0.6700128 -1.3357546 3.0562046 -4.3741217 -2.584436 0.48773524 -5.2620153 -1.1524657 2.4814694 -0.81429595 -0.24134192 -0.8605782 1.5202677 6.071017 -0.49622163 -2.3828626 0.07891292 0.6201854 -0.018005334 0.5909946 -0.45996302 -0.7633414 -0.19453818 -0.86304295 0.19538756 -0.51143295 1.5046413 -0.97323656 0.80281526 -0.7532478 -1.8183781 1.298648 0.16361037 2.567042 3.3874815 0.44827464 -2.2461903 -1.0496187 0.5815345 -3.7164474 0.80392945 -1.3666993 -0.83578765 -2.4264574 -2.192163 1.8209412 -1.5045085 0.25573847 0.08392942 0.60453403 0.85612327 1.6027423 0.9405456 -2.2998586 -0.35360616 3.094965 7.3581886 -1.2299391 2.1677828 1.4095232 1.6717348 -0.14157762 -4.9554777 -4.911443 -4.5166993 3.6993167 4.765646 -2.1394525 2.5093923 0.565602 3.2248363 -1.0783665 1.4456518 1.2288376 5.658849 -3.535829 1.0402929 -3.6256256 -1.0976977 -0.49169648 1.0629884 4.0610533	Deglymidodrine is an aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-amino-1-hydroxyethyl group. The immediate and active metabolite of midrodine, it is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. Midrodine is used (generally as its hydrochloride salt) as a prodrug for deglymidodrine, which acts as a peripheral vasoconstrictor in the treatment of certain hypotensive states. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent. It is an aromatic ether, a secondary alcohol and a primary amino compound.
46878529	0.15246129 4.94272 -2.2085843 -4.9557114 3.44001 -6.9947863 -2.8297448 6.348757 -4.4502172 2.33066 4.4284215 -11.139442 -0.3679136 2.6844423 -2.1176686 -4.779103 -2.298592 1.6016458 -9.269025 4.2579746 -5.9750915 -4.066037 -5.442055 -7.843786 -1.4250655 5.763918 -1.1191427 3.4925952 -4.9252224 -7.992458 -0.11032617 -2.9834828 2.5729403 3.9541602 3.4956381 4.2612414 -1.577738 6.8996468 0.013042981 5.7916784 -2.9818735 -2.4079616 -0.214766 -0.28236562 -9.454617 2.0764947 -0.073646925 0.726537 -2.538454 1.312202 4.7893934 1.3323483 1.4188554 3.6907973 2.3246737 -2.762715 -0.6058568 -1.9470937 -0.46536312 -3.0507193 -1.4011167 -7.4525204 4.4773526 7.7810454 -2.6219792 4.4783573 -0.29761088 -0.07942243 -1.3731068 1.5699184 2.3084567 1.6500787 -4.6846046 0.6173512 -4.347882 -0.23981947 -3.3711433 3.6450825 1.1501896 5.8906317 -4.851762 -3.296056 0.19807826 5.0863047 1.0225278 -2.1186936 1.8309298 4.336218 7.8644967 -1.9822025 -1.8111197 -0.27517483 2.4882183 1.2240912 -0.96732867 1.6035833 -0.3575542 -1.5722849 -2.493236 4.2031426 2.4758656 3.0021248 -4.323399 -1.6382382 -4.2709956 0.56423485 1.3371463 0.72699744 0.41741225 6.108529 -1.9441947 -0.5965582 -7.369388 -1.8991755 2.7622645 -0.683308 3.6667233 3.1570113 4.1569295 8.5952835 5.231946 -0.058547847 -7.3903117 0.8998359 1.8974307 -8.007423 8.62583 8.7754345 0.7347399 1.6582329 8.921222 -1.1682692 -4.46976 3.6758866 8.935549 0.09121637 -0.07345429 0.70721465 11.894021 -0.075526774 -2.64307 3.669167 5.004045 3.9377742 11.878421 -10.057147 -5.2935767 8.194569 -5.037548 2.4114 5.8986516 -2.0876827 -7.2741876 1.6537886 -1.9468368 3.7481437 6.851799 6.3361583 8.82695 -1.8845994 -4.9716725 1.2163197 -4.944781 -5.6200976 3.3983512 -5.1975565 11.651274 5.0301523 -1.6013672 2.9982746 1.5015925 2.967713 3.0852716 0.2219877 0.052083015 -1.5975242 12.343968 3.5341268 -9.703871 -9.855192 5.0184884 -2.1508715 -7.179508 -3.0540986 8.076083 3.6194715 -4.6335435 -0.85144544 3.422582 3.3349721 10.275634 6.8065777 0.382678 -3.5694666 -2.8154826 1.6071069 -0.101994544 3.0682974 2.8070245 -2.1905155 -4.588273 -4.0837965 1.6342089 1.770026 2.2621012 -1.7255576 3.5958643 -1.9927598 5.136363 1.8132321 0.012527717 2.0454478 2.2975175 -1.0817567 2.4229975 0.9660953 -5.219447 0.48356512 6.0684457 -2.500932 -1.0175399 0.4885153 -5.9966173 2.1351182 -12.41584 0.33660865 -6.5535345 0.06560074 -3.9491253 4.286924 0.8828062 5.0308943 -3.9864998 -2.5863807 0.39434528 -0.70932364 4.944607 0.34139875 -2.9613228 -1.0632006 0.7685621 -4.709401 -2.6249888 -0.5535865 1.9020209 -1.4262567 1.9847128 -2.7061794 -4.8174844 2.6350188 6.6301 4.6746435 1.0659424 2.647677 -1.4911294 0.36113146 4.8315835 -6.898114 -2.6371133 -2.8312302 0.29431114 -5.5450068 -2.0832155 -1.1676118 3.4959285 0.11533014 3.7731438 0.56471497 4.751911 -2.5780468 -3.5086837 -0.7299159 3.7616122 5.4278517 5.35502 3.5216312 -1.3312281 -0.6111163 -0.703651 -2.8067513 -4.555356 -3.1767793 -1.3553953 0.15369898 7.2125235 -1.2351128 2.2729807 -0.47657394 3.3714318 1.7553824 8.577692 -0.30136636 5.6188917 -3.408541 1.4001338 -7.1214633 1.1380881 0.9854209 5.650052 3.6699357	Glyoxal-lysine dimer is an imidazolium ion formed via cyclo-dimerisation of L-lysine and glyoxal. It has a role as an epitope. It is an imidazolium ion, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
10475633	9.567998 3.9780574 0.4953817 -3.2512648 -3.0404284 -2.5234046 -6.676712 2.6234872 -0.14148414 9.45778 6.330572 -2.1212158 0.2948169 5.2217464 -0.8410968 -0.842894 13.206433 -0.2671278 -10.562649 5.7822123 -5.099714 -7.84542 -10.234236 -3.3220997 -9.684909 1.8939118 3.254509 13.669434 -2.0526884 -6.2829466 1.6588389 0.93596506 0.45281574 9.708023 10.998751 -1.9141777 0.79474187 7.561937 -3.0908036 -1.1252977 -6.208079 1.2228212 9.596953 -0.6394317 -3.2428732 -3.4108474 1.8960209 -1.1426524 -3.790434 5.9243383 5.399989 -6.0299644 6.5974264 -1.1630799 3.3810756 7.3374534 -1.6119553 4.739184 -2.5469148 -2.3189173 8.792346 -5.325435 -0.099792525 16.126577 -2.5095284 -4.9217367 3.3184328 3.9721804 4.3905025 -2.9673274 -6.8584223 3.4844205 -6.821292 2.5274467 4.367412 -1.918112 -3.9736 8.885588 3.9638438 4.61526 -5.8303423 -1.7611933 1.6077826 10.602672 1.729125 -8.743082 5.491996 -4.410079 13.126282 -5.7831078 4.184397 1.1645839 -3.9511535 3.2254114 -5.68784 5.1511807 -1.5625504 -0.17669997 -1.8045502 -2.0522637 1.6494669 -4.6658187 -6.257117 -0.65648484 9.0975065 5.4689975 -6.4200025 -6.880686 -4.6952786 12.24679 -8.400758 0.40750763 4.015179 -1.198795 8.687961 -5.830088 -1.382307 -0.56961304 6.3700056 6.493691 1.7290995 2.390698 -7.058535 -1.5694406 7.595582 -12.802045 11.972878 4.2003827 -3.2386074 10.063599 2.9846277 0.8536757 -9.645876 7.904213 8.053654 -0.7111855 5.2593665 4.036898 6.474888 6.3574586 -2.079328 -2.0497546 4.113179 5.870685 2.6559358 -3.436632 -7.4075 10.588721 -7.340994 0.475873 -1.6727147 0.7096305 -5.341149 1.1704593 0.9150788 -1.9028093 6.794007 6.3024874 6.9480524 -3.6504588 -10.018521 -2.1935837 -8.928845 -4.6868577 -8.321677 -1.9251821 12.389277 7.59046 -8.821788 -4.8498607 -1.7620838 2.9272127 1.4967752 -1.3485413 -1.2365577 -2.575513 3.813436 9.95663 -2.6801324 4.019902 -0.98528755 2.217278 -5.1134295 3.101443 5.4861307 0.5768937 -0.8966832 -3.0426614 2.7896602 2.7616756 7.386654 4.219984 0.67419994 -5.4744897 2.4131775 6.423549 4.266142 -0.24367772 3.3433142 4.9137645 2.0854337 2.3094916 3.7762654 7.3300953 3.680704 2.1121294 2.5050316 -1.8485715 0.72916365 4.9493246 3.7542086 -1.5972917 -4.6101127 -5.624254 3.6318405 5.0961895 0.7848732 -4.1047225 -2.759489 2.006805 5.8799467 -7.0041237 -2.5949922 -0.6158595 -4.2414813 -8.260566 -5.217774 -0.36913347 0.95765454 4.937695 0.86982495 -2.04924 2.7571895 1.7587258 1.3773988 6.3871684 5.062929 3.0290072 -2.0954251 -7.6282587 -0.775192 -2.0127673 -4.4984016 1.3129834 -4.0569234 -3.1240737 -0.47275698 1.6302797 -4.7049494 -5.1217813 6.222167 3.4916472 1.4107468 1.6298742 -0.6210569 6.392919 5.017944 -8.228303 -0.6274345 -1.701242 -5.0989223 1.2024125 -4.844254 -0.36500478 -5.3487334 -6.5165744 0.83145237 -2.798634 8.128412 0.60416216 -3.0642824 -1.1301157 -0.16266797 2.5906794 11.166115 -2.8481596 -2.458814 -1.83773 -5.762628 -4.7692194 -8.480751 -5.3892093 -2.0763447 2.3778074 0.9702808 -9.514433 -11.947365 -1.3934815 9.894887 2.082583 3.840888 -4.686265 15.41005 1.2708857 -2.7898166 -12.66999 3.3079808 0.26871243 2.1928284 6.267677	Arterolane is an oxaspiro compound that is dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1(3,7)]decane] substituted by a 2-[(2-amino-2-methylpropyl)amino]-2-oxoethyl group at position 4s. Its maleic acid salt is used as an antimalarial drug in combination with piperaquine. It has a role as an antimalarial and an antiplasmodial drug. It is a member of adamantanes, a secondary carboxamide, a primary amino compound, a trioxolane and an oxaspiro compound. It is a conjugate base of an arterolane(1+).
54515816	1.7170607 12.285703 -0.4101722 -3.4511406 3.1737134 -17.004646 -5.485799 8.044846 6.409618 5.4390545 6.4817533 -13.2511 -3.4239178 10.244524 3.304802 -2.6902127 1.6763138 -3.1866515 -22.03866 8.240499 -10.45422 -8.549117 -13.304415 -4.7724605 -9.613869 0.16567247 -2.1539438 8.647657 -0.73526186 -8.829308 3.731513 1.136765 1.6431766 5.0985856 13.569165 0.25236672 0.13382232 8.358914 2.6018069 -2.870265 -6.4173317 2.4325953 -3.8242092 -3.395282 -9.96853 -1.9145479 2.489767 1.4069216 1.0510182 7.6742563 9.718057 -2.5356379 4.934455 5.3626175 8.079136 -2.7917547 -0.46344787 -2.2535877 -6.2746067 -7.311616 -0.47100645 -7.1991673 6.4758935 8.745695 -6.706351 1.9955676 3.243687 3.358341 1.328427 2.7546973 -0.9043697 3.4677136 -11.502646 1.9883866 -2.334622 1.4288102 -10.568748 9.296233 2.8353345 7.5426974 -4.193717 -2.9546025 0.5464824 6.607933 0.20828208 -1.6827229 8.315044 2.3175316 9.370879 -7.568684 -4.203321 -3.4765365 1.6630838 -1.0193075 -3.6961672 0.53973716 6.091128 -0.19046386 -0.8363448 -0.6651199 4.143097 1.4441698 -8.976793 -0.07152137 3.2712834 -2.2223148 3.577719 -1.0137888 1.2601804 8.152034 -6.681947 -1.8221376 -4.731894 -2.7637086 10.381595 -3.0803819 0.8415762 3.0744467 11.076176 7.6414022 9.034907 -0.31343377 -16.628729 0.72916245 6.9931645 -10.9927635 19.05648 8.340416 -2.7569857 6.8996997 7.2438912 2.1793466 -11.060404 12.114394 17.594467 1.5791595 3.628959 -1.5434821 13.837747 9.742623 0.16377847 -2.418463 2.1456573 7.3565583 15.4803 -10.240203 -5.0098047 14.69036 -13.921322 1.312486 9.781564 -0.5846393 -16.967144 2.3735511 -2.8670979 2.8288307 12.189143 10.805882 12.120727 -6.336318 -6.1851773 -0.34426305 -12.109159 -5.647098 2.356351 -9.0616255 22.59718 6.0904775 -5.124915 -2.4635074 2.4040163 3.3814397 9.4650955 -4.155789 0.8621642 -3.3011115 8.922495 2.987702 0.3331414 -2.399584 -0.55292755 -0.44567734 -2.7787988 -4.3095684 10.616185 -0.8380071 -1.8309298 -2.389444 1.2502111 -1.6446989 12.151148 3.955373 0.9620751 -3.2239218 -2.5970936 2.2807271 -0.83709586 -3.4588046 -1.1624379 -1.2077873 -0.63025165 -5.186723 6.7985578 9.298912 3.7421672 2.553833 2.94768 -4.8439007 7.9798284 7.8749933 3.4262366 1.4545592 -1.8611319 5.6360235 -1.7444296 9.432512 1.2434293 5.920705 4.1721687 -2.6542056 -2.6599026 -12.40331 -4.9178643 3.6034458 -9.594137 -6.5994806 -4.226129 -2.3464897 1.2645153 -1.2397952 0.30577254 8.060034 -2.1211896 -1.5824387 0.1275289 1.9276092 9.21645 -1.4953879 -2.8227484 -4.2389174 -0.17350954 -3.191761 -2.431743 -1.1269379 6.428217 -1.1084824 -1.1900964 -5.590805 -2.5417843 -3.8267581 5.7048106 5.247856 2.1954222 0.7947137 -0.21199463 6.942191 -1.1276838 -13.346161 -3.2808955 -0.04653941 -4.161347 -3.994143 -0.641932 2.6757603 2.6692717 -1.6913147 2.6741984 2.8676114 1.5879042 -0.2501671 0.79226744 2.2954035 4.66822 -1.7825212 14.704001 1.5357349 3.0690587 -5.363679 -0.24984318 1.1201266 -0.18068415 -5.212021 -2.3689427 2.1620464 5.905484 -8.87271 -0.4057926 -5.0063677 3.7916892 -4.3289695 7.134812 -1.6765933 9.140623 -6.2237477 -0.14118028 -9.917195 -2.9526322 2.5879636 0.39184457 3.663375	3'-L-leucyl-AMP is an L-leucine derivative that is the ester obtained by formal condensation of the carboxy group of L-leucine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-leucine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
126456519	3.4191728 6.1295934 2.3756185 -11.403663 2.040684 -7.3884473 -4.439076 8.628695 -9.231273 5.698291 8.599076 -13.385607 3.0283809 -4.538713 -2.6702557 -7.2347136 -0.42535 8.8658285 -13.421747 -0.7209331 -7.264102 -4.730713 1.3516755 -19.835882 -3.5447037 11.010853 1.0850935 14.038512 -9.528025 -9.288791 0.80150557 -7.631558 -1.5068029 9.6777 11.306912 9.510306 -7.1524057 20.392035 -2.6661248 12.042816 -3.5151832 -13.552132 -0.9501227 -4.365045 -16.747889 0.5421694 -4.025933 5.354086 -1.7488344 9.92764 10.553205 6.1121564 8.895172 9.299851 6.727925 -11.051457 2.1714833 -2.6004791 0.9770741 -4.9806066 -2.7522643 -16.902401 1.6703918 19.781656 8.398742 1.9051574 -0.51366174 -2.2372365 6.7779336 -4.133472 0.82366383 -1.7215018 -7.919148 8.93377 -3.6679103 0.7590303 -2.0959985 9.643788 3.1189508 2.4829638 -10.383081 -2.582805 0.81035715 11.469597 3.5587826 -0.9482492 4.3058395 4.772851 18.105015 -9.862812 4.226948 9.884839 9.697285 -1.7092391 0.7265208 -1.9469587 2.2081254 -0.9398915 7.9520316 10.099974 7.742247 6.776179 -8.445994 -2.0027792 -14.010879 8.85273 1.7114925 1.522307 5.1869645 14.561692 -7.310909 7.932999 -13.71024 -3.206472 0.21278732 -0.5301903 -2.8500185 7.0588174 9.4070215 14.656306 17.77268 5.449722 -7.7069454 -1.109644 6.096763 -22.949718 11.660626 17.767323 0.46928766 10.021249 18.229631 -10.783615 -6.794719 6.3894405 10.935743 -4.719761 6.2319713 5.008439 21.543888 0.23789786 -10.500386 1.7603543 0.8575883 7.9226637 15.956207 -23.95297 -7.8733277 15.54483 -12.821161 2.3867538 3.2147717 -0.9100232 -12.115209 4.8075356 -7.0919733 4.861369 8.96417 15.835907 23.04984 -1.6013806 -17.106186 4.2484417 -7.9202323 -11.6304035 11.006358 0.67196804 9.13201 14.7827215 -8.112282 11.21844 6.3590393 13.282153 -2.606825 3.1566179 -3.8942685 -1.1692823 21.096977 7.993533 -18.93415 -19.674074 3.2060745 1.7120175 -7.668634 2.9362779 11.761881 7.7532897 -4.8880587 1.0985286 8.436214 13.9830065 3.8762183 20.706451 -3.7370956 -1.8094759 -0.8834959 2.504169 3.7709816 10.684196 8.301304 2.6917062 -10.612755 -0.4995823 5.3050127 5.687781 2.6584225 -11.587139 2.1231627 0.04411623 1.535204 1.9363897 -7.2535434 0.042374752 8.10156 -15.218819 2.1696627 -2.893608 -10.331352 -4.624009 14.351495 -5.6165776 -5.881262 10.955331 -9.488515 8.355459 -28.578285 4.6531343 -8.549657 1.5184733 -10.601507 10.942401 1.9073138 3.0362535 -8.726072 -8.671494 2.5629723 1.6966345 18.490122 -0.36419386 -7.597564 0.36397702 -2.3728306 -3.9052777 4.413478 -3.1769364 4.0442295 4.1695395 3.5573046 -3.6155126 -7.565651 12.05169 10.744982 -1.9611188 -3.0518079 3.1254394 2.846957 -4.681082 11.602362 -10.441055 -10.552944 -6.996649 3.318004 -9.498053 -1.5971248 -6.1480494 8.681489 1.0986812 1.9879248 -9.751228 12.056137 -5.41849 -8.421097 -6.323047 3.3136175 4.9735107 1.0881599 17.329817 -6.3787074 -5.6416636 10.409055 -7.4216666 -9.822805 0.39117232 -3.9161284 -3.6073337 12.750362 7.4150515 2.3832085 -4.040485 10.199696 8.541779 13.142908 3.9453135 9.297754 -1.2055655 5.2009425 -11.818608 9.0698595 -0.331416 6.1269155 8.413176	13-[(9Z)-hexadecenoyloxy]octadecanoic acid is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 13-hydroxyoctadecanoic acid. It is a conjugate acid of a 13-[(9Z)-hexadecenoyloxy]octadecanoate.
213021	-1.9827665 2.4025087 -3.2072299 -1.2441461 0.7244923 -1.1976991 -5.40532 0.74010193 -3.317649 2.9604297 3.7083802 -3.7473617 1.8705413 2.5525002 2.3233511 -1.5376023 1.4292324 0.04179897 -8.8145685 2.6097076 -2.2424471 0.019517943 -1.1516638 -4.025871 -1.7547101 0.61542165 -1.5195836 4.918598 -0.3820079 -5.943165 0.32492587 0.19895914 0.783391 3.9336917 2.6796424 1.6015278 0.39305937 3.3058429 2.6066961 -1.9022826 -1.8583541 -0.28887418 -0.5659848 -2.861658 -2.694966 -1.6151984 4.2311335 -3.893024 -0.6264406 1.3355122 4.0786567 -0.7090457 3.8180418 2.7840784 1.0041691 0.10397104 -0.92159015 -2.6071792 -3.2206247 -1.9722749 -1.9686322 -0.73749244 1.3264544 4.8522663 -2.1848776 2.2838793 0.75814533 -1.1330942 -1.2691787 2.1817908 -0.16421354 2.3904972 -3.9138715 0.121747375 -3.819377 1.0366936 -1.7028072 1.2898042 4.8273096 4.617124 0.29797155 -0.7224991 -0.09356378 3.4413276 -0.2596348 -0.7265503 3.1454902 0.16222379 4.808619 -0.6210195 -1.5387398 -3.0291026 -1.3246549 0.12098259 0.4635972 0.6086595 0.43134797 -0.99264336 -0.8246007 0.41448027 1.7543895 -1.2333713 -1.907658 -1.0393282 0.39286283 1.3469478 1.7885616 -0.79196715 -1.1794842 3.8042803 -3.3960414 -1.3327625 -4.4435163 -4.125814 1.961944 -1.039951 2.2270696 3.8244038 -0.35570917 3.5057218 2.577072 -3.136756 -2.1624324 -0.014848551 4.0474663 -4.4288955 5.5955853 3.986127 1.2432867 2.4975543 4.825581 -1.8890549 -6.116347 4.386633 3.6149504 0.6916602 -0.6829706 -3.188739 3.837093 1.8066709 -1.9336522 0.52380174 1.2685181 1.1521574 4.3869863 -6.1668777 -2.1694465 2.911259 -6.388805 0.18421967 3.3426797 -3.0089943 -4.4308248 1.5391738 0.059956837 -1.5088508 1.9400368 1.104809 0.7281561 -2.6288753 -1.0090072 -0.24921611 -3.8835 -0.5886785 2.1132777 -4.0488462 7.7780924 4.615352 -1.1455492 -0.25039977 -1.0246211 0.18345077 4.756589 -0.5544294 2.62895 -4.2384787 4.214499 -0.9786427 -5.298439 -1.9917965 3.379077 0.41227505 -0.9110773 -1.4837968 3.4092922 0.9262558 -5.2903123 3.5480332 -0.7728978 -0.46685675 7.694074 0.99880266 -1.1702905 -1.505372 -1.0573461 -2.197629 0.5680248 -0.29124573 1.7134217 -0.30496547 2.615262 -4.830507 1.6670529 0.3745557 0.5421518 0.31252998 -0.16532047 -0.4735965 2.8866007 1.0896193 -2.334084 6.2203093 4.8029566 1.2672658 4.621683 3.18876 -1.8877344 4.771805 -0.32173827 0.73081577 1.745269 -6.1411834 -3.4492764 -1.3139416 -3.870735 2.1351597 3.522858 -4.011493 0.29376236 -0.7433321 0.63952756 5.479059 -0.5790684 -1.4663146 0.0021720696 3.443285 -1.5804683 0.0066843703 -0.636826 0.99303854 1.8716264 -3.5124521 -0.050460123 0.44010535 -1.881782 -0.760138 3.798011 -0.19156405 -4.091229 1.2830751 1.1360203 1.7119612 4.974291 0.8643385 -2.654274 -0.116069816 2.721167 -3.4888842 1.1332816 -3.6654732 -0.031565428 -0.8339937 -2.761198 0.26210052 -2.1237636 -0.24302855 0.51267403 1.6225885 2.2303247 2.342808 -0.48992708 -1.5906185 1.5395964 6.656122 7.7130647 -5.4810166 0.9807413 4.7089496 0.44260117 -1.1747802 -5.8866377 -4.812427 -3.976123 3.2047842 2.6279385 -0.5844348 3.1839554 -1.8668375 1.3874193 -0.05102311 3.157049 1.4946471 2.9124875 -2.712605 1.6157417 -3.7008436 1.4865196 4.87771 2.57599 1.2079034	Acetamiprid is a carboxamidine that is acetamidine in which the amino hydrogens are substituted by a (6-chloropyridin-3-yl)methyl and a methyl group while the hydrogen attached to the imino nitrogen is replaced by a cyano group. It has a role as a neonicotinoid insectide, an environmental contaminant and a xenobiotic. It is a monochloropyridine, a nitrile and a carboxamidine. It derives from a 2-chloropyridine.
121232718	3.6843786 10.903837 5.5231066 -15.053398 3.3717146 -17.677082 -5.3004427 9.181021 -6.08035 7.164393 10.091975 -17.372133 -1.5525345 -1.3929279 -0.58968985 -8.2280245 -1.2479405 5.5609226 -26.926163 3.8408806 -13.402633 -13.163481 -4.7793736 -25.2253 -9.98732 15.0137205 3.208089 17.683567 -10.053301 -11.956957 3.8164928 -10.0721655 -1.6910726 14.3733015 20.881407 11.183742 -11.092194 26.731071 -4.093887 12.651616 -8.015937 -16.29286 -2.3813694 -2.836693 -18.97615 -0.56705743 -5.1453323 9.314345 -1.7564397 21.57965 15.100266 6.1701217 14.17003 9.451552 14.598977 -12.131422 1.9641995 3.2213058 0.22696793 -7.4255357 -2.352599 -23.340616 4.2712274 24.706049 8.151295 0.9726962 1.7045081 -0.48099726 4.1357822 -7.969178 -0.5079143 -0.39313632 -12.256828 11.356611 -4.242903 -0.9694633 -9.186595 15.438575 1.3623046 4.6840253 -16.376274 -4.8684196 -0.5030462 14.677306 6.3619175 -2.6787221 10.18081 5.682644 25.793402 -11.838249 4.4462266 9.978078 9.278622 -2.2387357 1.4689169 -1.9328274 4.521514 3.0189645 7.202597 12.834809 13.178446 8.356256 -14.15065 -1.8836545 -9.882838 10.308128 1.2482597 5.8086705 6.5299582 17.338669 -12.278675 9.928164 -13.286423 -4.619759 8.522506 -5.9832716 -6.616038 10.463646 15.23579 21.20007 25.023142 8.647151 -16.902382 -0.7690893 10.298264 -34.386307 19.513575 23.655025 -4.2293277 13.519808 21.06878 -10.335685 -11.770873 13.455223 20.547832 -4.455351 9.43091 3.0802555 29.924143 2.847409 -15.230961 2.3414364 3.6749237 10.827924 28.111156 -30.521662 -12.373994 24.864182 -20.294956 2.7124753 8.88642 0.0027568042 -16.588175 8.3984785 -9.170612 7.473586 16.332655 22.57533 33.480423 -3.6424897 -24.230675 5.2209706 -12.615471 -15.123584 16.082453 2.140222 22.375938 18.953922 -11.499933 12.252605 8.858939 21.915037 -0.59549695 -0.41934305 -7.036755 -1.6502011 30.010765 15.353537 -24.624023 -26.348978 -2.0252585 4.082153 -13.326642 3.5838387 14.469911 7.3277397 -2.0839546 -2.7326522 11.163333 16.836594 7.6674395 25.202425 -5.184989 -0.40698946 0.38756663 5.706707 2.3665874 12.667158 10.844206 3.278453 -9.592065 -1.6820508 8.872481 11.729814 5.312732 -14.665759 0.005171463 -0.06820006 1.4072868 3.5230386 -5.4134564 -3.085076 5.6433477 -17.793407 -2.4872348 3.0533576 -12.361181 -2.9196882 16.890627 -9.688186 -7.0021715 9.494687 -8.891143 11.79646 -33.637226 0.46563298 -14.231099 1.738194 -9.997409 16.742584 0.13614799 3.6145096 -8.502639 -7.6614957 2.6102912 -0.41083416 24.018818 0.7131194 -13.79061 -1.5962664 -4.2484446 -6.5987782 6.695708 -6.504983 11.268144 9.028931 2.8789725 -8.993772 -8.751473 13.447766 11.972631 0.3260094 -3.5955725 7.3737082 5.7726555 -3.411519 11.355455 -17.680592 -15.398091 -5.355337 0.7971714 -12.027358 -0.8111049 -7.4737277 11.596854 -1.5337214 6.626606 -8.343668 18.267847 -6.942211 -8.725555 -7.5115294 0.95154655 3.6559374 8.99896 26.013636 -6.6479363 -8.012121 16.52397 -4.9122868 -9.264381 -1.3929638 -4.172812 -1.5980433 21.492367 4.769156 -1.526446 -2.7206893 17.215853 12.374483 16.880896 3.0047412 18.583578 -2.8844619 6.986369 -18.64789 8.018759 -1.4598128 10.342265 9.976573	Beta-D-glucosyl-(1<->1')-N-tricosanoyl-14-methylhexadecasphingosine is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tricosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tricosanoic acid.
352864	0.0014734641 1.523645 0.48845792 -2.6857784 2.1650224 -3.869455 -0.8377503 1.199698 -2.7012477 1.9300016 2.4443 -4.214508 0.6429499 -0.5673089 -0.03832507 -1.4579313 -0.51182556 -1.9141148 -4.565247 3.0591435 -3.7366607 -2.7521498 -2.1576624 -4.5072174 -1.2407904 3.0879323 1.6965884 2.650499 -2.2928488 -4.0252085 -0.7620497 -0.99376196 0.24692784 4.1426864 2.539434 1.9783309 -2.5629542 3.1196635 0.99323416 4.23312 -0.48199612 -0.97116315 -0.6848813 1.7278457 -3.9403782 0.17024857 0.4518491 0.51679224 -1.2246665 2.424363 2.1044855 0.117753804 0.6104692 1.9292756 2.5751758 -1.0129533 2.0020356 0.78738075 -0.61410964 -1.7030725 -1.6223388 -3.0481453 3.8183398 3.8615787 -2.7083452 1.3824842 0.42156923 1.4358993 -2.409728 0.6968022 0.6160654 1.841469 -3.6227033 0.41529772 -1.9956996 0.0034575448 -2.1883152 -1.1850426 0.111205615 1.7868534 -3.8832726 -0.5706627 -1.4953372 3.1493266 1.9380352 -2.0601647 -0.672276 1.5352105 1.5426593 0.4736495 -1.2447925 1.5829924 -0.14825264 2.6366172 -0.32148996 -0.20894468 -0.19220246 -1.0978764 -0.4371369 1.6885822 1.2986892 2.658047 -0.028596938 -0.33099362 -0.5897495 -1.2019633 -0.13429995 0.90204555 -0.44985855 2.9734788 -2.5760412 -1.5007886 -3.6059613 0.20289579 -0.38542843 -1.9667776 1.2668191 1.8955051 1.9675488 2.7926211 1.0823306 0.87026393 -1.9810115 -0.58068043 1.3375866 -2.4754949 4.6469264 2.7263296 -1.1709404 0.73701495 4.090496 0.27110887 -2.015974 3.9212139 1.3168516 -0.99818647 -1.5122279 -0.34557527 4.931281 0.8183961 -0.46416938 -0.6966279 1.3728634 3.171802 5.052342 -3.239054 -1.1756138 3.3975198 -3.1473935 0.6034932 0.6573708 0.21674195 -1.8338206 1.4516299 -0.8853435 -0.36794016 1.2113049 2.235923 3.0903168 -2.0972543 -4.2949386 0.48709953 -1.3999949 -2.7712684 1.896982 -2.2875276 4.0797772 3.0470252 -1.8363135 0.21263194 -1.4446108 2.0798273 0.5703851 0.37382698 0.50519353 -1.425671 6.1341925 3.0913785 -4.124422 -5.474911 2.7282503 -1.2427821 -1.6683443 0.26279774 3.2761443 1.8465295 -2.1232421 -1.8296492 1.9077898 2.194706 3.6418395 2.626339 0.5722167 -2.7351487 -1.8998815 1.4446423 -0.20838508 0.41051233 1.8090991 -1.7171339 -2.2583296 -2.4362464 0.97971857 1.5871515 -1.004895 -1.0368185 1.5487641 0.9626249 2.6030703 0.9276316 -0.56668353 1.0794574 0.51668507 0.060414985 1.7555583 1.9286453 -3.1197388 0.82828474 1.4218534 -0.35469413 -0.64389664 2.0442078 -1.4709251 1.4715523 -5.4305444 0.8167996 -1.1633466 0.02805724 -2.5223882 2.2178106 0.27220535 2.3251493 -3.6185198 -1.9482789 0.8138992 1.2136459 1.7448438 -0.5713109 0.4712633 -0.13723867 2.0446727 1.0061084 1.685391 -1.2204356 0.6334552 -1.2576524 1.0870494 -1.768734 -1.8308659 1.5663477 2.3182662 1.0670311 -0.21190551 1.572124 -1.5186766 0.32316574 3.5493288 -3.8488703 0.45712388 0.18149081 1.1198385 -2.5489042 -2.3807452 -1.7760715 1.9710444 1.073138 3.9189916 1.9934874 4.542267 -0.56376004 -0.8653625 -0.75645435 2.8902385 2.8938477 3.2332838 -1.0394315 0.14476806 -0.060982004 0.07293238 -1.9023979 -2.136327 -1.4387393 -1.1515067 1.4471067 3.376714 0.16075543 1.2491313 1.0623602 1.8038598 -0.33430284 5.3846607 0.06349226 1.7532992 -1.6470419 -0.36088908 -3.1875541 0.3619749 1.4604634 2.4113314 0.4947878	Methioninehydroxamic acid is a hydroxamic acid that is the amide of methionine hydroxylated at the amidic nitrogen. It has a role as an EC 6.1.1.* (ligases forming aminoacyl tRNA and related compounds) inhibitor. It is a hydroxamic acid and a methionine derivative. It derives from a methionine.
23663407	0.4417101 3.2165565 -1.4750284 -2.2764704 -1.8502188 -4.1344 -3.327924 1.5638492 -3.6641996 2.6922839 4.866601 -5.7481165 0.8000324 5.41132 -0.52367157 -1.0924779 1.2927852 0.9335278 -4.9909234 2.9133594 -6.459599 -2.9821825 -3.150098 -5.059629 -1.4060984 0.45652965 -0.31658182 7.643951 -1.2550613 -3.1817155 -0.50952876 -3.5405602 1.322121 2.5301652 3.4785938 1.9712923 0.66732514 1.3775505 -1.5975584 3.781207 -3.7973912 -0.010599136 3.6831384 -1.5131618 -2.3030589 -1.844913 5.2939916 -1.9156108 -2.6067107 2.3777826 6.290384 0.42591769 1.271226 2.452186 -0.9304174 0.82424855 0.25790715 -1.6538572 -2.5640955 0.31129012 -1.3101481 -1.1165167 -1.5461876 2.7001367 -0.44234934 1.734882 1.374265 1.2811124 1.3731763 -0.9938576 -0.48027602 3.291524 -1.6629086 -1.4623579 -1.0060928 -2.2898436 -2.7346857 5.5545907 3.1875193 4.6661887 -0.87261677 -4.2336235 -0.0033449754 1.8310416 0.6879651 -3.2975552 0.84962213 -0.29032785 6.9844737 -2.4490712 -0.20321512 -3.452418 -2.5830054 1.226825 -2.4319234 3.5245936 -0.40753067 -0.3596546 -4.977381 -0.6659665 0.027097225 -4.018292 -5.3194427 -2.6382391 3.3462353 0.4821633 -2.037084 -3.457192 -1.2818183 4.057561 -3.5063293 -4.049027 -2.5063834 -0.8325864 5.21588 -2.2056234 3.2638173 -0.45414078 2.350968 3.6556377 1.5329857 -0.6714614 -5.0400968 -2.2230518 4.7320065 -6.079517 5.6685977 5.916382 0.44819778 1.518655 5.1533318 0.73154414 -6.906283 1.9143107 4.4128146 2.2752576 1.2654263 -1.2122033 3.6150315 2.0660872 -2.0287576 -0.507218 0.4492288 4.6282506 5.809511 -3.12549 -1.194241 3.2941992 -2.2843704 0.8073045 2.1089969 -2.482283 -7.8499703 -0.1218747 0.09115316 -1.6483512 4.088675 0.21214828 1.1690602 -3.6442423 -2.5288804 0.8704342 -3.9016902 -3.9559627 0.27360374 -4.8613834 7.060243 2.5350645 -2.068675 -1.8354691 -1.7727908 1.1217868 3.2670162 -0.33191437 0.54848766 -3.4534628 1.9611403 1.6426512 -4.038007 -1.1655104 5.622861 0.46964368 -4.2623186 0.22579189 3.429198 -0.90737927 -3.0359993 2.4738965 0.01963032 1.4902972 5.974178 2.211586 2.335504 -2.6311994 -4.322526 0.37634605 2.9997492 1.5863476 -0.22898194 0.054822654 -0.97508806 -4.0804715 2.4907463 4.0436487 1.7658069 1.558133 1.500333 -0.8354786 2.3636389 3.3211465 -0.38186014 1.0584948 0.27679992 0.7857311 3.9405003 1.2596719 -3.0138443 -0.98924345 -1.3901006 -0.4425289 3.2070985 -4.9984937 -5.1360865 -0.8744813 -5.4499955 -1.0853206 2.8310018 -1.713613 -2.793017 -0.96033144 0.38629547 4.219187 0.8534806 -1.0161366 0.15530877 0.52827597 0.6729872 -0.277853 0.8274739 -0.9785443 -0.3364764 -3.801188 -3.1498256 0.6196189 -0.40676475 -2.299053 2.0831976 2.5413935 -3.8109524 0.5016374 3.6763394 4.549969 1.6313272 1.2895353 -4.179294 1.3891045 4.065691 -4.114151 1.2205487 -3.023696 -1.4961905 -1.5819609 -2.7872102 1.518233 -5.3310876 -0.9032593 -0.36651617 -0.019884031 3.8034737 2.2305222 1.0163958 -1.4646848 0.009443745 6.8531003 8.156386 -3.2001805 2.567698 1.4949971 -2.496819 -2.8050065 -7.4876766 -6.071481 -5.5934563 3.7015476 4.1939826 -3.4341838 -0.11806092 -1.036119 4.7945766 0.5223025 3.7534044 -0.12888113 6.675855 -2.7499256 -0.41687435 -5.397095 0.16812792 -0.6751613 1.2970545 3.6376677	Loxoprofen sodium is an organic sodium salt having loxoprofen(1-) as the counterion. The parent acid, loxoprofen, is a prodrug that is rapidly converted to its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antipyretic. It contains a loxoprofen(1-).
86308982	3.6071417 7.762963 -2.7208915 -3.8620749 0.5204754 -5.496299 -10.600677 3.9877849 -5.236819 4.5594277 7.7072434 -7.49481 -0.21561497 9.27433 1.3092954 -2.439357 8.126355 2.3999536 -6.104162 5.2760315 -5.080781 -1.8700978 -5.8524284 -8.016039 0.07218298 -1.702618 0.37434956 11.244095 -4.008894 -6.4832873 -0.83255374 -0.8494176 0.44631004 4.203103 0.60094744 2.1946545 5.054707 4.9571457 -3.913949 -1.7667675 -4.8306637 2.0463665 10.548117 -3.6760018 -3.5613034 -2.9664361 7.333305 -4.822924 -1.053572 0.27166805 8.182386 -0.82174706 4.607019 2.0879965 -6.0959983 0.98646593 -1.7859184 -4.2259984 -4.5047193 0.18538547 2.1280339 -0.5408355 -3.2017422 5.68931 -1.924152 1.8904635 -1.1059301 -1.8844254 -0.674173 3.4659352 -1.80318 1.3266423 -1.4315776 0.107404016 -0.009301141 -4.9673147 -1.5387825 9.175086 9.542973 8.48338 2.8040915 -3.711105 0.26734895 4.4498096 -1.4259453 -6.369491 2.671052 -3.4935212 13.208793 -3.4869149 -0.06174031 -6.262392 -1.4974583 1.5152582 -1.3872039 4.923612 -2.1459396 -0.8443409 -8.864223 1.6288255 -3.232653 -6.804636 -7.803099 -1.2506189 2.7942715 6.039905 -2.1551719 -6.745269 -2.0846083 7.179063 -4.456111 -2.45828 -2.4456587 -2.3716445 8.467039 -6.106588 1.87032 2.0964255 1.8688045 8.920037 1.4089053 -0.89632595 -5.968491 -0.07577088 9.154654 -10.566786 9.298034 5.7092996 3.0870888 5.6596837 7.9605713 -0.6694275 -11.014044 2.733402 8.978199 4.3160577 0.6132561 -0.7952534 2.4752228 7.112714 -4.8690696 2.4208703 2.849236 3.6514199 8.235415 -7.371863 -5.3184996 5.553856 -5.828936 2.5026567 5.5088615 -6.5069265 -9.139224 1.062525 0.07181243 -3.1252317 3.3771427 1.9311066 3.7769933 -5.9317985 -1.8314403 -0.72895616 -7.966314 -4.1636915 -0.24033882 -4.5120273 12.898952 3.2534113 -4.4086866 -3.2562926 -1.2993798 -1.2696723 7.714324 -0.25930348 2.2451062 -4.746767 2.2627625 2.607628 -8.716551 1.0799736 7.517219 3.6643453 -6.767225 -3.233539 6.0074697 1.0433037 -8.759334 5.262679 -1.5714177 2.7356389 12.222546 0.39107496 0.22514033 -4.4289303 -4.442783 -2.911431 5.070519 -0.020767048 0.6484939 2.544063 3.4373488 -9.276912 1.7996892 4.4397845 2.592296 4.9210854 2.0826206 -2.2254117 5.556768 6.22732 -1.7832668 6.8788023 2.3943865 0.23576307 7.416167 0.34808218 -3.0702026 -1.5660433 -4.106637 -2.149557 8.200779 -9.563524 -8.870021 -5.5015516 -7.491886 -2.0546625 4.8779316 -2.2662926 2.9418213 0.18542603 2.3070397 8.77932 4.322984 -3.3801134 -0.14400424 2.2711008 -1.6965245 3.3264847 -0.5099322 -3.7336178 0.5402009 -7.1879373 -7.154213 2.8389266 -5.488411 -4.3788695 6.2531395 5.2200737 -8.505226 1.3217707 5.7786846 8.441027 6.974897 -2.1018186 -6.000461 1.3267899 5.271343 -5.699169 1.064787 -8.164178 -2.9978352 -2.067508 -7.711822 2.3160684 -8.884606 -3.4156554 -2.011253 -0.35924453 4.498794 3.2351894 3.1760056 -4.3705473 -0.901043 11.607828 13.750152 -6.194902 -0.44178495 5.06566 -4.4821243 -3.8673062 -13.046074 -7.7555385 -6.6329927 5.146096 3.1319067 -4.3390903 0.8299679 -1.1325476 7.042571 1.5702146 4.081337 2.4890835 13.648612 -2.365386 2.184146 -8.935578 2.6072211 -1.0521693 2.5114882 6.9162116	LY-310762(1+) is an ammonium ion resulting from the protonation of the piperidinyl nitrogen of LY-310762. It is a conjugate acid of a LY-310762.
6354	1.3579854 0.7545018 0.047005724 -0.14799666 0.66263974 0.29420802 -2.4670033 0.30757886 -0.901371 0.5108125 1.7764676 -0.38105148 -1.6191702 1.3040714 -0.3174895 -0.030482076 1.2569076 0.37833837 0.12796506 1.2678715 -1.4027307 -0.10301719 -1.7405553 -0.4995698 -0.79812413 -0.31575143 -0.3540104 1.639294 0.14857526 -0.009489179 1.3679936 -0.42455184 0.2592318 1.1251551 1.6034098 -0.2704155 0.49860314 1.5389711 -0.8035798 -1.4036945 -1.240138 -0.5340264 1.5709863 0.4571074 0.016798772 -0.9194383 1.0504652 -1.450261 0.096490875 0.10200976 0.6347518 -0.5857059 1.0017047 -0.22596824 -0.8063009 0.75088584 0.18475053 1.0790937 -0.9228453 -0.14797622 1.0916693 -0.7904883 -0.2578743 1.7646079 0.7039813 -0.16611071 0.38154924 0.26875448 0.8731406 -0.9190098 -0.62315553 -0.8586541 0.35767552 -0.22878903 0.23274483 -0.09215907 0.23447952 3.1204696 0.8927363 0.13116373 -1.1496743 -0.8360576 -0.03267792 0.9587747 0.5618407 -1.2542359 -0.16404094 -0.558849 2.39671 -0.69898266 -0.43501526 -0.41705468 -0.59408855 -0.65552646 -1.5571665 0.04581097 -1.1305633 -0.516774 -0.16098706 0.46778554 0.44141835 -1.1016068 -0.7631984 -0.9513396 1.081437 1.081961 0.018536195 -0.16320972 0.37203476 0.7432764 -0.813288 0.3112201 0.3108244 0.06298974 1.8058405 -1.3396481 -1.2137538 0.15927649 0.6446005 1.0149794 0.17816538 0.5134866 -0.5163242 0.20012748 0.6608661 -1.5423619 1.4861941 0.43443394 -0.36266237 0.41882524 -0.85564613 0.13604982 -1.336786 1.5011616 1.0010709 0.23732506 1.2646995 -0.02381946 0.12814689 0.5886359 0.7530438 0.07433267 0.95845306 0.8160867 -0.20544848 0.46897027 -0.7544049 2.0036414 -0.9282665 -0.7017008 -0.07855554 0.0663327 1.2562772 -0.06847994 -0.31644565 -0.021899939 -0.11509302 0.06695005 1.3177038 -0.2225871 -0.8120058 -0.7350898 -1.1569031 -0.45830974 -0.092980616 -0.4087376 1.1601214 0.93111897 -0.09930964 0.040008545 -0.1752175 -0.060190417 0.52090013 -0.8390107 -0.30404755 -0.22026312 -0.23419872 0.42176026 -0.71019274 0.18869258 -0.034028754 0.611614 -0.44205528 0.46998265 0.7064203 0.88563836 0.40103722 -0.42886466 0.12253578 0.1845654 1.5141966 -0.4823327 0.12793091 0.4384572 -0.21324664 0.10976199 0.39656898 0.010582229 0.41514325 0.6350866 0.108000696 0.8921716 0.09821199 1.2083578 0.51004994 0.59337485 0.40479758 -0.019640818 -0.8631317 0.88623226 0.021074094 -0.67534757 -0.393617 -0.5522944 0.6459354 -0.39946073 0.3559182 -2.1660795 -1.952187 0.10993305 0.89999837 -0.59669715 -0.79588723 -1.1591973 0.45397598 -0.2937682 0.05440952 -0.41586685 -0.27660012 -0.2653492 -1.0604057 -0.72557044 0.805308 0.8634496 0.44404843 0.79739314 -0.40165156 1.3627609 -0.8520609 0.047355086 0.8658333 -1.6214173 -1.6774695 0.68185645 -0.22769922 -0.4207517 0.96751213 0.034529768 -1.9595001 -0.4795199 1.0954418 0.16580157 1.9568877 -0.05063051 -0.22066902 0.2573903 0.8078786 -0.9192264 -0.78186214 -1.3935537 -0.6436181 -0.13877176 -0.52970356 0.8827946 -0.81308454 -0.93338305 -1.1757308 -0.26094112 0.64335054 1.4068881 -0.7569326 -0.23257707 0.23197764 -0.64600134 2.0865202 -0.66161335 -0.36276975 -0.15273233 -1.9855933 -0.11928802 -1.5255957 -0.24411547 -0.3745358 1.2223544 0.3753913 -1.0682582 -0.7620324 -1.146832 0.2934001 -0.026558992 0.54022163 -0.5926771 1.5056529 -0.32036304 0.48357332 -2.1640215 -0.77752405 -0.24435592 -1.0013435 1.042318	Oxirane is a saturated organic heteromonocyclic parent that is a three-membered heterocycle of two carbon atoms and one oxygen atom. It has a role as a mouse metabolite, an allergen and a mutagen. It is a saturated organic heteromonocyclic parent, an oxacycle and a gas molecular entity.
101018697	-1.648934 8.84121 -2.949068 -6.4526 -10.957483 -17.709358 -7.5616775 -0.33893836 11.066677 8.942876 9.945957 -3.538873 -1.7965697 11.715291 4.6939435 -3.7646906 15.013961 -3.0254025 -26.707394 5.841188 0.7781085 -20.892164 -12.337146 -1.0552582 -11.177341 -6.0192976 1.3866131 19.81745 1.8758945 -13.164968 5.725107 -7.200904 -2.4447668 9.465613 17.225916 -0.5357413 -0.36584672 12.845504 1.6654042 -4.4966807 -6.410831 16.533125 8.247519 -13.66621 -3.9918888 -13.083199 0.38243908 3.1370609 1.013302 14.979975 15.999117 -8.871753 10.91415 4.3868427 10.375334 5.477329 -10.150321 4.994291 -7.2105026 -0.4869945 7.402747 -6.341552 -2.5291343 21.104418 -12.365064 4.3396177 13.3230915 3.692681 7.076199 -0.8891216 -6.904639 5.921845 -16.589329 2.832346 1.421305 -1.0476265 -22.101503 18.500488 6.5563526 14.595701 -10.245467 -2.143767 0.7839099 12.946089 1.5635554 -9.608609 7.9058437 -6.040733 21.323135 -6.188199 -3.8517964 -1.0281024 -5.298258 4.3831143 -8.437906 1.9863157 10.627218 7.537319 -1.2564429 -9.563754 5.8613706 -13.820284 -15.267937 -4.2377324 8.166932 6.3875 -2.6938336 -17.38124 -3.047076 10.207954 -7.379804 0.51975554 -3.195604 -7.1105337 20.175058 -9.948166 0.3811604 8.107797 10.977507 13.230899 1.9580829 1.9605434 -3.5190709 -2.5360906 12.55914 -25.779173 23.18523 12.099544 -3.027812 16.517427 5.7846546 6.390403 -21.523733 17.032087 27.561104 8.957489 2.437762 -0.8386202 21.667772 21.0218 -4.7909603 -3.4598272 -6.708113 4.074056 14.663498 -21.691877 -7.515368 9.802294 -16.99506 -4.310712 1.8391871 2.5766585 -23.283577 6.8348837 6.4168315 -1.8167133 15.732653 7.615865 18.024466 -15.147869 -19.094727 4.767976 -6.604375 -8.990356 -3.276501 -3.4668689 30.699038 15.703609 -24.668123 -2.9604456 9.091915 18.223185 7.486775 8.830731 -9.596937 -8.138561 9.923902 19.208748 -6.7284265 -1.6421771 -4.6269784 -0.5108168 -20.750055 -1.0916228 0.9858152 -3.7494943 -12.152179 8.0853 2.1460457 0.1961731 14.177834 8.006249 4.348434 0.9117507 8.78912 -4.5833097 16.901834 -0.26636803 1.3307393 7.534648 -1.4113263 -5.468834 3.7443144 19.573292 2.7048154 4.7635145 8.9415865 3.2705631 10.526609 10.595102 2.2377791 -3.4085557 -1.7045542 -12.66047 2.1349986 9.803994 -0.56750983 0.9238357 5.222686 6.1783977 2.7588587 -7.0490985 -10.882168 5.7958636 -7.616747 -5.84332 -2.555837 5.893205 6.4184375 5.6646233 6.7697525 8.3513365 2.5867774 -2.9248307 -1.2620652 6.7777877 4.31075 -0.9752711 -12.750679 -10.08491 -3.5173213 1.7827243 -11.222711 1.7983782 1.0909123 -7.7345743 2.9784613 2.5695233 -8.992357 -10.10999 8.23318 5.05072 -5.684962 2.7740977 -1.3776513 7.5026336 1.4025781 -9.571769 1.638649 3.090441 -7.8030634 -4.562855 -2.5810246 -1.9897954 -8.75325 -1.8715712 -3.8262792 3.6791885 8.253844 -2.1196241 1.5414768 -9.600684 2.941649 17.368996 14.632103 -1.7563378 -2.697877 0.6753913 -1.7499374 0.43547216 -20.340776 -5.446898 -4.79617 11.585808 5.518314 -10.053916 -4.41009 -6.2889357 14.198163 5.215439 12.000002 -3.6211138 23.944984 -0.71472675 -2.0588932 -25.077341 1.5856606 -5.761309 5.3628273 13.759245	Wilfordinine A is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
114481	-3.1855133 3.415805 -4.331383 4.613812 -0.060620815 -0.6889593 -8.999818 -5.269282 -3.5058432 7.9241414 8.070918 0.26742658 -4.865956 9.50579 -7.6620154 4.263211 13.583263 -7.929663 -11.694241 8.124362 -18.308964 0.4535229 7.362289 -5.4088984 -10.834194 -1.4582582 3.6956205 3.8197536 8.908205 0.46007442 -8.8304 8.153211 6.3898625 11.354676 -2.437263 1.417282 18.38818 0.03527411 -3.1801863 -1.2382467 -6.335594 -3.2272394 -1.1938812 -3.2332149 -10.968355 -3.9016404 6.2668757 -6.141552 0.82308817 -3.0337124 5.4885135 11.646734 7.28437 -4.0551133 0.2514528 11.118602 4.693401 -8.506918 -4.087459 -5.6253996 10.943134 0.019046277 3.7009864 0.319876 -0.063913375 2.207233 7.3438935 1.4864807 8.293266 2.5440214 -5.935166 8.622369 0.08328825 2.063463 -4.8068852 -6.0567384 3.0651953 0.9884305 11.609409 -7.0690756 11.418868 -1.7290286 -2.2804375 -0.6603277 8.061728 -8.350755 3.3114197 4.001493 11.922498 3.3572438 -12.448198 -16.219849 6.0498385 0.88069326 -2.4605193 3.4696262 9.674436 -3.378804 -3.3505073 7.2356405 8.8727045 -0.2694739 6.8475256 -2.592888 -7.897527 8.151174 -1.6063797 12.232414 1.5428531 7.678437 -7.9699664 0.4385497 2.4074912 -4.260949 -10.7935 -5.3085904 -13.5289 1.420096 0.8944067 -1.4517465 7.9061866 -8.847191 -7.765888 -5.4171147 -5.755996 -5.527017 11.431865 10.540215 0.17689383 9.786032 5.575521 -8.155233 -15.484888 9.215879 8.574255 8.195202 1.738225 -4.892222 2.2539365 -0.77886164 -0.9897015 7.0669374 8.214015 14.770852 11.205244 -18.450647 -8.838317 9.385701 -5.7821064 4.822541 -3.510194 -12.205216 0.96964204 11.781967 -3.4002028 -4.260707 7.4031653 10.621395 0.32128263 -0.628006 2.2937865 -1.0017229 -2.6870575 1.8155508 -11.560737 -4.6743402 14.638652 -3.2493937 -4.690349 -3.4538467 -4.1389766 0.2176016 13.187083 1.5264313 14.474019 -12.419593 14.956852 2.0571117 -1.8093119 6.4502606 14.108638 3.9988236 -1.154075 -4.2454147 11.989508 2.9552143 -11.774548 2.141137 9.365868 6.039465 17.791262 8.051345 2.6285868 -15.614984 2.9754124 -0.41062722 5.5863976 -3.215942 -5.3927374 10.616047 3.0618696 5.986152 1.8993915 2.8445313 -2.5309417 3.0907335 -7.8522954 -6.9360747 5.221799 4.029715 -3.850844 4.7211657 0.98567295 7.228624 12.615236 6.618885 -7.738197 6.1189117 -11.018091 0.21149652 8.706074 -5.90359 -5.4982696 -9.60874 -7.4900584 -5.503429 -2.7141385 3.7291532 4.7509766 0.7540446 9.665418 19.824873 3.636095 -3.0435321 1.2749134 7.4126754 -5.0984073 8.31517 2.1736932 -4.7247496 1.9623134 2.2662659 -2.403866 14.525976 -0.0989588 -0.22448319 8.356348 5.9845786 -12.476148 -2.6578603 3.5223217 12.639092 13.939719 0.95756614 -12.84092 3.7562327 2.4078605 -9.616257 2.208107 -1.7077255 -4.9611254 5.174614 -3.3530138 -0.8498007 -4.8403563 -8.12253 5.0053844 -2.9960573 3.4145277 -1.0524007 3.5178413 0.9840888 9.959134 2.3194678 20.379776 -5.375394 -0.67562115 -0.19342375 -3.6795325 -5.701007 -12.604629 3.9235752 -14.617784 4.6716437 5.502568 -1.4462681 -8.449556 -12.9157095 -3.7502973 8.140124 10.125647 4.942747 9.135693 -4.16782 4.9497967 -13.193848 -0.2903414 16.80453 6.4509497 4.4307737	2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoic acid is a perfluorinated compound that is 2-propoxypentanoic acid in which all 11 of the hydrogens attached to carbon atoms have been replaced by fluorine atoms. Used as an alternative to perfluorooctanoic acid in the fluoropolymer industry for years, its widespread environmental distribution, high bioaccumulation capability, and human exposure have caused great concern, particularly as its potential toxicity and health risk is still largely unknown. It is a monocarboxylic acid, a perfluorinated compound and an ether.
139036281	7.6962967 12.448907 4.8635526 -2.7957318 -5.1169624 -18.13322 -2.4971104 -2.6617107 10.43076 10.436757 8.138753 -10.042632 -9.250442 16.22592 4.745501 -2.2755187 17.918468 -7.4461317 -24.250349 14.221163 -7.8740396 -18.853369 -18.020922 -2.8214908 -15.627226 3.8652241 1.3435189 16.757856 1.0796593 -7.7704096 3.5438023 -0.58379817 0.467435 12.578308 24.405716 -3.4278307 -4.6459556 12.426323 -1.1460793 0.18126363 -15.973945 4.7139435 12.493713 -1.1887004 -3.8937812 -0.52152246 -0.08030974 3.944858 -6.220764 17.728033 13.06584 -7.383911 9.067589 2.5400224 12.444613 10.6736965 -3.9712987 15.873567 -4.4022665 -1.41767 11.193078 -12.63702 -4.1910934 17.415215 -6.818197 -3.155379 4.3706913 5.9779277 2.574096 -10.743476 -3.741486 4.296799 -12.482036 0.1791633 5.0892067 -8.576067 -11.639939 20.32559 1.9313034 6.5467234 -10.293714 -9.514357 -5.5247235 10.073989 6.541844 -6.682321 9.614145 -1.7651267 15.370431 -5.6804433 4.5646706 -0.84190714 -7.2933717 5.1479325 -4.4686637 1.1309974 5.7237225 4.5904994 -6.58425 -4.281814 10.529084 -9.689239 -17.369387 1.341189 11.358277 9.36098 -5.523115 -7.436589 -1.8911419 11.583386 -10.945014 10.413382 9.055932 -1.6466496 20.12798 -12.411818 -4.3500986 -1.5300424 14.8892 12.549587 9.208614 6.1077585 -14.639283 -6.1586103 12.963981 -24.03118 18.531218 8.072233 -10.590291 12.547451 -1.9361149 3.4609196 -19.563072 13.485964 25.619768 7.5398383 9.408502 -0.062720045 20.64687 16.109816 -11.133031 -0.28963858 7.100251 8.2614 17.918869 -9.691204 -13.375574 18.463545 -11.640824 2.0194373 0.7550452 4.6374884 -12.57274 4.643139 5.7823944 5.013813 17.712341 12.610925 20.358747 -6.4193535 -17.689693 2.7731724 -11.697104 -3.320647 -6.762105 -2.956321 31.654757 6.4154115 -11.603097 -3.8672395 4.7990594 12.893557 6.830823 -4.080521 -4.8578334 -0.76997364 7.996911 14.028398 -3.0437346 2.5867019 -12.490816 5.9403095 -13.969781 1.5875431 6.406159 -4.14556 -1.4658473 -6.259807 5.0509653 0.520094 13.627183 9.558074 5.978008 -0.92253625 0.9167075 8.665447 9.519621 -1.4038818 4.1058393 4.7298017 3.3399887 2.3962998 9.544903 18.715536 8.674434 1.4378366 3.9114103 -0.35167846 2.7634702 13.15407 2.7120957 -3.7962208 -12.826856 -10.485627 0.11376393 6.522308 -2.1961937 -5.7469907 6.3635144 -0.1498689 4.1973696 -5.6114078 -3.917289 6.6735797 -3.7829452 -17.076271 -11.042678 2.665723 4.3738613 10.206298 -1.655797 1.227367 7.0016303 -0.83859444 0.24983749 4.7233477 12.572328 -0.90696335 -13.363115 -14.70136 -6.0059147 -3.999838 -7.614989 -0.39398706 0.48752138 -1.1125572 -0.3494504 0.6203024 -5.5620475 -5.3832865 5.5236316 5.2295904 -7.6351066 6.0433974 7.6712418 16.289717 4.968029 -17.499258 -2.9599195 0.89469624 -14.603582 -3.417371 -2.2443523 -1.2197884 -4.0272 -9.09405 8.02388 2.3865473 13.179417 -3.8032386 -0.31962138 1.6948313 -2.5729945 11.298158 17.602274 10.579422 -2.4472024 -3.2290106 0.93222696 -1.4201306 -9.53692 -7.5182123 -2.515618 -0.9717146 6.695556 -12.770593 -15.697478 -4.836949 17.600689 5.637084 8.244368 -6.3269634 25.877666 4.3332915 0.13052757 -21.760448 -0.7666303 -8.382903 9.012371 10.2670145	Steviolbioside(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of steviolbioside. The major species at pH 7.3. It is a conjugate base of a steviolbioside.
5283210	1.8206546 9.051588 1.1849225 -6.0327177 -3.2645962 -7.657465 -6.31214 2.9978964 -8.040651 5.5721865 9.8593235 -8.045293 2.2249942 2.6152623 1.4686704 -2.7479215 2.9161754 3.9464412 -14.131638 3.1078217 -4.4816003 -4.503189 -0.14724033 -10.270357 -5.406276 6.440571 2.9269328 10.751933 -5.643915 -8.08961 0.5866423 -6.025263 -2.8727908 6.4452677 11.432589 7.79066 -1.4955242 9.166416 -2.8898833 6.1639805 -0.900594 -7.1132493 -1.7606554 -2.0232718 -9.0983715 2.8464622 -0.64770925 3.3015606 -2.9439957 6.0592737 7.83648 5.0829663 6.6770735 6.050605 3.5436914 -4.2538285 0.55199 2.2939835 0.10101604 -5.4010816 0.13072331 -11.032579 1.933342 11.922777 2.1139348 0.19629163 3.309748 -0.63655245 2.6132693 -6.370063 4.3306637 1.6047484 -5.707812 2.3107774 -2.6014705 2.706431 -4.271138 6.9681582 3.7306252 2.9120195 -5.1463976 -1.279088 2.7376375 9.054056 2.4363282 -3.515406 0.47219783 1.4352658 11.364828 -6.1199074 1.7449572 0.89033324 6.354765 -1.5960937 0.2514783 2.2431192 -0.54501384 1.1351523 0.32014576 3.5518684 5.366951 1.2409575 -6.4158373 -3.7259367 -4.973828 2.95395 -2.77451 3.9967208 3.2763736 5.766785 -4.9503427 -0.6324684 -10.857925 -4.5256395 -0.004744813 0.31884348 -7.070509 7.0258183 6.1812973 9.76177 11.060126 2.7436419 -0.9667533 1.4588232 6.941708 -14.6493025 8.614827 13.495868 -5.517205 7.598108 9.7879715 -4.0495877 -5.1923585 2.158327 8.811141 -5.271745 1.5760243 0.1425662 13.719454 2.2516036 -4.0422463 0.25888115 2.2422755 6.0123773 9.664301 -15.534067 -3.7669725 8.027384 -7.2348804 -0.15037188 -0.4714663 -2.335208 -11.979321 3.6847782 -1.011554 1.9005083 2.5328662 9.553876 13.837024 -3.1447563 -10.585049 5.1699433 -1.4897932 -6.361349 7.6237645 1.4464922 5.7942376 6.9309683 -2.916179 6.2847676 0.5170316 9.954402 -0.03476721 0.89938515 -2.9774039 2.4473486 13.610846 6.087788 -7.4868007 -8.999761 -0.57092726 1.0313864 -7.715518 1.6620634 7.6096544 3.0778587 -3.4793549 -1.6902571 5.630436 7.525296 3.166391 11.37628 0.6098696 -3.242077 3.1889994 5.150587 5.5580454 4.374326 4.6211805 0.6220186 -0.90423715 2.7439115 3.1010704 0.66054213 4.5934296 -4.282813 -0.3740649 -3.7308528 4.036306 -1.8635458 0.0679116 1.5433127 5.4928255 -6.998879 2.7195153 -1.3651075 -1.6352121 -4.6858153 7.681612 -4.670207 -3.6330426 7.593147 -3.9586885 5.128232 -15.348617 3.5971222 -7.482621 1.0366971 -5.898198 7.24565 3.3771646 2.0185199 -1.6343429 -3.9570827 4.213468 -3.0985394 8.634871 -2.11122 -8.284554 -6.0383945 -2.714725 -1.9200429 2.5179734 -3.0991554 4.291424 4.297492 -2.9742708 -1.5554494 -4.8462315 9.810177 8.852346 1.7299869 -0.8654174 5.200297 3.0346234 -5.1926875 9.061798 -2.8567193 -7.8203335 -3.0506392 5.04887 -5.3283277 -3.527328 -4.0132804 2.3358052 3.1246893 6.9485817 -3.7484589 8.553592 -4.4038377 -2.6247935 -2.808395 -2.3192847 1.7834346 2.1590624 13.010231 -2.1466305 -0.46326822 6.344754 -3.5837862 -6.3226485 5.34305 -1.3568802 2.3570943 9.99273 5.3927374 -1.1442274 -2.5261066 8.708172 7.397501 5.7890406 0.97643703 7.4568567 -5.164062 1.7304761 -4.4447145 0.8156104 1.6087993 2.8557723 2.78693	Trioxilin B3 is a trioxilin having (all-cis 5,8,14) double bond configuration; and 10-, (11S)- and (12R)-hydroxy substituents. It derives from an all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of a trioxilin B3(1-).
137333830	4.0182652 20.046028 2.5374143 -2.142403 6.7729793 -27.027096 -8.595514 14.424998 15.216631 8.736033 11.079656 -18.133589 -7.998908 20.400316 7.1135263 -5.942376 4.191462 -3.8108196 -34.662704 12.568593 -16.978134 -14.206635 -22.470737 -7.394779 -15.340914 1.2096685 -4.4558926 11.534998 -0.18201536 -13.248295 3.591515 2.0100157 5.0025263 8.385136 22.40891 1.1145254 1.315306 13.086782 4.647111 -7.194191 -11.741491 3.0383964 -5.1325383 -5.742956 -11.028925 0.5383948 5.3819575 2.6435568 0.8447701 9.169867 17.628994 -6.4273143 11.006512 8.992554 14.266548 -6.2223763 -1.8639038 -4.962171 -12.474846 -9.23417 2.62236 -6.4483185 5.8081746 6.2391253 -7.6230865 0.37449896 3.777998 5.6207223 1.919578 0.72771966 0.8285717 2.400037 -15.828115 2.161727 -3.2553642 1.5189717 -17.580027 14.300292 5.890662 7.2527447 -4.8695674 -11.498741 1.9638596 7.124588 -1.4677438 0.8364866 16.110435 7.013954 11.070991 -11.719848 -4.4882293 -4.8661437 3.4913657 -2.8152688 -7.6918955 -1.2704055 11.186412 -1.4097006 0.77375644 -1.6905891 5.2538605 2.2181652 -16.617592 0.7241517 7.564338 -3.0549488 8.067622 -1.466751 4.9411697 13.963017 -13.4783745 -0.89445984 -3.797297 -5.3176765 22.786627 -4.344263 -0.41983584 0.16020066 20.067877 11.933116 19.110691 -2.9386497 -30.078543 -1.2479285 14.513596 -18.343914 29.87092 10.745784 -4.298733 15.65738 6.235517 3.7641916 -18.063198 18.894642 30.909712 5.810456 11.073966 -3.6601737 20.821198 19.837803 2.0306354 -6.301026 6.182805 13.390433 25.981766 -9.017608 -5.9187098 26.589712 -21.899921 1.3604501 18.186623 2.7778265 -28.187046 -2.5841994 -4.18826 5.003081 22.93615 15.581279 18.01738 -10.09419 -8.499587 -0.2741583 -23.243624 -6.9082737 6.800635 -15.795894 34.935337 9.087584 -10.678962 -3.016441 6.953166 1.7388399 16.609554 -12.056149 4.2327013 -4.263824 12.111765 2.2780223 10.5832405 4.6656117 -5.4501476 1.406215 -2.5212724 -8.766183 12.944103 -7.1434793 -0.78407955 -4.9421234 1.6375579 -8.446708 18.940243 3.7109063 -0.16099975 0.039360702 -9.41051 4.770673 -3.3234468 -8.851277 -4.5453672 -2.2195468 0.354284 -10.121702 10.630372 16.669176 7.9892216 6.8829765 2.430778 -9.188814 12.272571 13.192619 3.6409998 5.4705057 -2.7424836 12.353779 -2.3108544 13.357415 5.4695134 9.547298 4.1370077 -5.605152 -3.3092327 -25.867783 -7.741715 4.0503 -10.914954 -15.251198 -2.9980278 -9.9453535 6.9750857 -7.7965436 -3.8119874 11.013254 0.6655607 -0.2984538 -2.4839485 1.3524996 16.698483 -2.667291 -2.0805683 -4.96991 3.6948993 -10.792002 -7.5308948 -3.347277 10.880141 -0.7225448 3.3398917 -6.2809067 -0.5887554 -4.8621154 9.551006 7.3492155 5.975143 1.2092849 2.266627 13.080113 -2.4611218 -23.362709 -6.725907 -4.0905147 -6.9253035 -5.5402784 -0.5654429 5.0449967 1.2655458 -5.2218122 1.6510221 4.8930693 2.5374439 0.69014823 2.4228406 9.422987 9.364745 -4.16557 24.11348 5.1845617 7.5315757 -11.942835 0.42369345 5.54563 6.3131657 -11.33268 -4.025885 0.18983981 8.397719 -15.084455 -2.5698357 -10.613412 5.2781878 -7.374672 6.940747 -1.3581867 16.154778 -7.508822 3.8987544 -12.273552 -5.966658 3.6173975 0.071097165 4.910018	Gp[2'-5']Ap[3'](3-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Gp[2'-5']Ap[3']; major species at pH 7.3. It is a conjugate base of a Gp[2'-5']Ap[3'].
25242995	-3.5332112 0.6382565 -3.5950382 -4.3283386 -4.0473037 -8.159081 -5.890044 0.22315437 0.9111528 3.5600967 11.227464 -10.575031 2.537766 17.90636 10.3512335 -0.577483 8.445883 -2.2175753 -17.359446 2.8948212 -0.18783724 -8.378543 -3.0411835 -9.4701605 -3.1182013 -2.70106 1.3122684 17.359428 -1.5339503 -1.1433592 3.688093 -2.6265967 6.7376614 4.923983 6.0104346 4.1330185 0.9795531 3.582927 1.2670333 -7.2267904 0.7938931 1.8197455 -1.79106 -11.138857 3.268638 -6.635221 7.9771967 -7.2474246 4.875446 10.989503 7.9320674 -6.3723516 8.370326 9.201061 4.0077057 4.465133 -9.640171 -3.1411417 -5.324301 -5.1234922 -0.5387918 -4.941935 -4.335352 10.784964 -2.3656678 -4.1734915 5.511037 1.3971575 3.430047 4.327367 5.1561975 -1.0274278 -5.736375 1.6467216 -1.224759 -4.491675 -12.769632 14.188735 11.249487 3.603434 -3.1439188 -3.801477 -2.1458337 1.2213514 3.7269487 -3.0563152 -1.8294201 -7.196991 13.709745 -2.9236023 -3.1073165 -3.2744288 4.7155557 -0.69020677 0.4952801 2.9435875 5.03422 1.850616 -0.8118571 -3.107244 5.1372333 -11.889541 -12.218314 -4.28397 3.8961096 6.3525043 -0.75107586 -6.123773 4.659237 0.17799696 -4.235793 -0.39548263 -7.7875223 -2.5790317 7.278877 -8.75645 -1.6081004 0.41479638 6.5403857 11.001028 8.041529 2.6698425 1.7895048 0.17631888 9.174552 -16.068373 10.453322 7.061491 -8.470881 6.478492 3.2769241 1.5452449 -15.388453 4.535318 16.698309 6.7673955 -0.638611 1.2832708 13.305002 13.034065 -8.814639 -2.78302 -4.065471 7.2244897 10.247393 -17.415174 -1.8254616 -0.52826965 -12.953878 2.6686912 2.275016 -1.7346592 -20.992609 6.7955585 -0.242987 2.297411 10.560574 5.2081547 6.970149 -11.038801 -12.881682 2.847865 -0.98101074 -8.128588 8.392587 -2.7991385 11.210822 11.630791 -6.184219 -4.2696066 2.4313078 8.610242 6.5778465 0.085814804 -2.6695259 -3.3396547 8.006139 8.959194 -5.7236156 2.101403 2.2475622 -0.5389931 -12.92069 -6.110309 7.4161057 -3.6251428 -6.79312 2.2664168 1.7765934 2.6782846 2.4146395 3.510222 3.487946 0.86861145 -3.5599086 1.1306626 6.381351 -5.4706683 1.4148755 2.1083531 4.539851 -5.4473968 4.420909 6.0415897 -1.4592875 -2.609156 -0.9454028 -5.0328918 3.62577 1.707372 -5.5101104 5.3551674 0.30714098 -7.9134955 4.837896 3.1556325 3.806025 3.0427642 1.2193663 -2.3652766 4.8766694 -5.4103193 -8.097644 2.8976927 -10.307786 -2.058436 4.7380695 -1.94474 2.0232718 -3.4413025 6.6942616 7.988588 1.769944 -4.419688 0.34998527 1.1139143 -2.3993196 -1.4508709 -4.5112624 -6.428527 -0.03757689 -4.5346184 -5.0613956 -2.5216885 1.5022831 1.0633476 4.025913 -0.009825766 -3.7380433 1.4909306 0.65210736 7.899774 4.0868855 3.2569168 -2.806215 -3.0598927 3.7948465 -10.848735 -0.22893685 -4.894571 -3.096503 -10.33791 -6.6506705 3.3315823 -9.982926 4.3422675 0.07518986 4.733956 3.0824096 5.730312 1.4172285 -7.2352295 2.632168 13.217405 9.618931 -1.7536696 4.966641 8.051817 4.651198 -0.7783002 -18.270267 -0.41018522 -11.15831 7.1005397 9.206546 -8.082801 1.7216743 -0.1569092 12.505302 3.5593257 3.9454021 2.2155557 11.825534 -0.87145966 1.6965897 -8.376518 1.7846359 -2.9989169 2.868284 6.4874187	Lespeflorin G3 is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, methoxy groups at positions 1 and 9 and prenyl groups at positions 2 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is an aromatic ether, a member of phenols and a member of pterocarpans.
86583364	8.491955 19.201653 4.1918917 -13.227993 0.11212641 -15.590822 -10.229367 8.338229 -16.166891 12.394311 25.16252 -16.076937 8.179196 -1.6930408 -0.049830906 -7.6953225 5.775718 13.806481 -27.024693 5.442328 -7.6438017 -5.960442 0.46682176 -23.05433 -11.432573 12.372456 1.572752 22.383423 -13.354167 -14.310395 1.0120105 -11.383572 -6.8502674 11.238743 25.552612 15.425794 -4.7083983 25.89367 -0.93251944 13.35349 -1.525451 -17.800108 -5.8808584 -7.92596 -22.241594 3.8442228 -1.3404326 5.865196 -5.8909955 11.216646 21.181654 11.558668 13.947602 13.541652 10.987332 -14.446525 -0.6852652 -0.42531824 -1.9258702 -10.13308 -1.984349 -23.754904 2.75873 30.66771 6.1466594 4.424786 4.244567 -1.7111864 12.165508 -12.284263 5.6036925 -1.8716915 -13.372831 8.583982 -4.390608 6.0554852 -8.747598 18.359676 7.0860534 8.291427 -12.568121 -1.5351398 3.5474093 20.814926 5.4085026 -2.2802799 3.3553128 5.7905254 26.563848 -17.90343 4.399187 8.283485 16.054379 -3.7696958 -4.814695 -1.1501976 5.0581756 -2.03772 8.747367 11.771169 13.680798 7.5756574 -12.442305 -3.3573112 -20.514536 8.95476 2.1091406 0.7279093 8.0552635 19.688196 -10.301604 3.5728617 -23.372236 -7.104246 1.4505788 4.2702994 -13.112153 13.232728 16.236513 19.0051 29.037893 3.3699698 -6.1536574 -0.5555177 17.854649 -39.13324 23.170677 30.498367 -4.525924 21.544588 24.765886 -14.457994 -11.817284 10.890973 21.779705 -7.193789 9.058099 3.8679852 29.696243 7.1832104 -9.003886 0.06255289 2.9031885 10.442314 26.245045 -35.510975 -9.379526 27.399763 -18.850937 1.1376061 5.0758142 -1.1950054 -21.19881 4.548384 -8.417907 8.532655 9.050631 24.283052 33.953064 -6.8165703 -25.112177 8.81683 -9.946041 -13.749638 19.459593 -0.4270069 14.731417 22.424398 -11.66293 13.760336 6.11943 18.888466 -0.46806455 4.8347964 -3.3035975 1.3523219 33.317764 9.479966 -19.656351 -19.296762 2.0567994 3.8888817 -12.176433 1.0659581 17.923899 8.452134 -5.5522118 -2.2096 11.920083 15.662388 6.2597976 27.90109 2.0635595 -4.8126926 2.5226197 9.112429 10.873552 11.717404 9.9718075 4.06011 -11.353384 0.1681856 7.6441317 4.7321177 8.623473 -11.244101 3.2690153 -6.0439787 4.992232 0.88975173 -8.742056 1.5234071 13.828143 -19.02451 4.488427 -3.1485531 -4.8567514 -9.659204 21.300022 -7.846555 -10.62915 18.1659 -14.828556 10.727113 -40.271557 8.140676 -18.036018 -1.5327071 -13.386556 13.755559 9.358304 8.442521 -8.383523 -13.758398 4.9581814 1.6394938 27.086552 -4.3979897 -16.491095 -8.14892 -2.4522634 -3.2270846 6.188467 -6.566485 4.1450906 6.8548937 -1.9884926 -2.608353 -8.080861 23.294989 17.927742 2.273217 -2.8703992 2.2230198 6.9843307 -8.078338 18.071247 -14.880177 -16.615719 -9.4430275 8.1882305 -12.617969 -4.2967243 -11.058199 11.804931 0.3943831 10.841309 -10.166258 18.850456 -8.54723 -12.020678 -3.993454 3.3965213 3.6710892 2.761767 29.499378 -6.2305684 -6.711313 17.260435 -9.09246 -12.05052 4.516745 -9.983375 1.4330869 19.296713 12.461302 5.7916775 -9.768285 14.685913 12.262722 16.758404 1.6164471 14.560395 -3.962597 10.769187 -9.67073 5.678585 1.3488542 5.923257 9.024912	1-octadecanoyl-2-(3Z,6Z,9Z,12Z,15Z,18Z-docosahexaenoyl)-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (3Z,6Z,9Z,12Z,15Z,18Z)-docosahexaenoyl respectively.
6452827	-2.7234972 8.62888 3.4297247 -3.1129122 -3.0090802 -15.9596615 -1.221302 0.43446267 4.1981606 1.4433582 2.7783103 -7.495468 -6.0157223 5.3827405 1.2525446 -0.30816224 1.4280329 -4.792739 -19.093363 8.662825 -7.1089478 -10.762487 -5.688773 -5.976123 -6.6494565 2.8179638 2.3214443 4.9349527 -0.1888665 -6.5076804 2.0372572 -3.9902081 0.3377899 7.103865 11.532527 3.6073642 -3.9857101 7.383464 -0.9473279 2.990892 -7.970158 0.58916754 -2.8752449 -0.916455 -3.9660473 0.98526084 -0.35855025 5.6755514 -2.0746653 13.822177 6.85129 0.39079228 4.9769287 1.0835798 9.213906 0.5754708 0.393815 6.818262 -2.1280358 -2.8718703 0.5365623 -7.8881254 4.2365875 6.6140313 -4.5209827 0.5652058 5.1482544 2.4609153 -1.9984741 -3.265925 1.6417754 6.589312 -5.7972317 2.2421374 -2.623183 -3.1835139 -9.509559 6.7168155 -0.7662996 4.0516095 -6.8578377 -5.653788 -2.0312965 3.2819686 4.034894 -4.875814 5.8378553 4.5202684 8.703378 -1.1555389 -0.76939934 -3.9792473 -0.72131866 2.7450693 0.9746126 1.3546156 3.0681045 2.9059904 -2.8858309 -0.9087228 7.2617073 0.021610461 -8.775529 -4.1520896 4.2351117 -0.868076 -3.9352736 5.879762 0.15440038 1.5183469 -4.2460194 -1.3360505 -0.13098326 -1.8907427 8.375743 -5.811504 -4.335015 4.9680524 6.384311 6.113717 5.6895556 3.6165123 -10.070943 -1.8689909 2.6880677 -10.3653755 10.633596 9.632891 -8.635308 3.584516 2.344621 4.4289093 -8.1425905 8.488463 14.508691 0.65257454 0.9219155 -1.9316322 14.216422 5.2313175 -6.5972605 -0.11696103 2.3771234 4.879458 16.27787 -8.883504 -4.754085 9.340174 -6.6205087 1.7904447 5.3261304 1.6010592 -10.176187 3.4829175 1.8107319 4.802741 11.878575 7.1617627 12.455027 -3.5302143 -11.178477 0.9216159 -3.995306 -3.5938332 3.3612614 -1.4939291 19.44876 3.0968156 -4.479748 2.4133625 2.8406754 8.960565 5.427519 -2.826299 -3.8250875 1.3655887 12.641527 10.592035 -4.5342116 -6.254436 -5.594714 -1.0516927 -9.376165 2.6098228 2.8790066 -1.0755193 1.8958596 -4.1321363 4.6843596 1.7073692 6.132926 6.1559587 2.2032282 0.7842279 1.053134 5.084905 3.0647984 2.3192554 0.9200546 -0.89282775 0.020288676 2.169477 4.812424 7.276088 5.2223377 -1.2968708 -1.9446094 0.40611777 2.3927183 4.3733935 5.1177783 -2.2422836 -4.5616455 -0.51840633 -2.6340494 5.6193876 -4.081901 0.8892402 6.5343046 -4.871517 -2.5003314 -0.0785612 -0.16304705 7.2721066 -6.3723016 -4.7332215 -6.830066 3.9341235 -0.9372235 5.437986 1.707334 3.136549 -0.54898727 1.8610299 0.9397034 -3.091993 6.4765544 0.48510915 -9.7613125 -4.360482 -2.5785797 -1.7929649 0.103537604 -1.9753623 8.976432 1.499777 -2.643328 -4.4491234 -3.2424655 0.57781285 5.204663 3.4326835 -3.4276674 5.7064652 3.778977 2.2848544 1.8718961 -8.246342 -3.4897513 4.618593 -2.2018034 -5.184385 1.8231171 -0.76018363 1.0557661 -0.8326547 6.416275 1.4002259 7.3092637 -4.400911 1.5953044 -0.24574524 -3.0552623 0.5905584 12.573253 12.007419 -1.4556916 -6.2375097 2.759776 2.4821959 -0.6482816 -0.9575602 1.5554228 1.305552 10.255144 -4.361398 -4.5224147 -0.9764275 8.894162 3.5302181 4.8665857 -4.1795096 12.791967 -6.7848635 0.35915667 -11.388008 -3.5518064 -1.7628456 7.1192627 3.586568	Cellobionic acid is a disaccharide consisting beta-D-glucosyl and D-gluconic acid residues joined by a (1->4)-linkage. It has a role as a metabolite. It is a disaccharide and a carbohydrate acid. It derives from a cellobiose. It is a conjugate acid of a cellobionate.
8154	2.1582732 0.7756673 0.90400535 -4.9276237 5.6941133 -2.0692105 -1.8927464 3.6634612 -5.965842 2.604563 5.9405675 -8.143442 1.1637696 1.7904699 -0.6312027 -4.1537576 -3.6903949 3.8282306 -9.714697 -0.93404627 -3.1600692 -4.2244034 0.4261262 -8.787644 -2.398698 7.8850875 -1.5439906 7.345825 -3.9993927 -5.7436647 1.0412997 -5.0109115 -0.8482332 3.5036674 5.1259646 5.4163413 -5.0207224 14.156153 -0.9140526 6.1403575 -2.5332847 -8.180505 -2.3358533 -1.1112125 -8.87786 1.1187072 -0.041009694 0.42646176 1.0761207 3.2014017 5.3853555 1.1880668 6.022367 2.050513 4.887543 -6.8321786 1.4261202 -1.3047719 0.17873496 -3.5106003 -1.101424 -9.331233 1.9718949 9.915581 5.5995684 1.6414567 -1.8784477 -1.4133596 1.8187057 -3.8664446 -1.5189359 -2.5223694 -3.3409746 5.7028413 0.5387646 1.6234617 -1.8784039 4.2386127 1.2452129 2.2994382 -4.734123 -0.085863635 -0.047851577 6.4389305 1.0408767 -0.48698115 4.1674137 1.6514318 10.117286 -3.3399818 0.5027433 5.265625 5.910665 -2.514888 -0.1375515 0.6906343 2.1703203 1.2212062 5.1902666 7.341845 4.181244 3.5867856 -2.0026703 0.95563143 -9.349072 5.112198 1.8052862 -0.424968 5.060557 8.743579 -5.5798883 5.247139 -7.809286 -2.0811152 3.4765427 2.9727335 -0.2625745 3.6258845 4.233607 7.4252143 10.645546 2.2903745 -5.955082 0.57341737 2.1618483 -16.336802 6.7921777 10.153025 1.6725657 6.0064983 8.7684965 -7.57942 -3.1177127 2.2341948 3.9989305 -0.052720472 5.320762 2.0202105 10.968541 -1.167805 -7.10499 3.02737 1.4196585 2.7478757 10.037343 -10.940527 -3.167211 9.070637 -6.9134164 0.7856003 3.3135347 -0.9851594 -8.413385 2.8294852 -6.36532 4.394873 2.612531 8.2404785 12.731473 0.12300661 -5.2301183 4.8143125 -5.4156766 -6.8442264 8.195776 1.2558528 2.5329208 9.958122 -1.4175025 7.1868973 5.9796686 9.67118 -1.0633187 3.1339064 -1.1414188 0.6121444 13.6758175 2.9027958 -11.291381 -11.396119 1.3525065 2.246318 -4.0067277 -3.8584025 7.0614724 3.490959 -5.4134026 1.9641333 3.2161512 7.457155 4.8394494 11.771626 -3.4086058 -1.4192827 0.07997051 0.29039055 -1.0186262 6.783848 5.0291247 2.0713112 -4.8706017 -1.5189861 1.7874316 0.45032862 2.960897 -5.683864 0.6958275 -0.63784 1.0930178 0.58347076 -4.915668 -0.37504077 4.0161114 -7.1206374 -1.1764739 -0.013883755 -5.095741 1.1388054 7.0851355 -3.782693 -2.6988096 4.765353 -3.969238 1.5712769 -14.098384 -0.16379485 -4.7744546 -1.4684111 -3.0740435 5.8654346 2.3415709 2.536376 -4.271253 -4.2198634 1.9555429 0.76300997 8.481325 0.5073497 -4.4611545 1.3991476 -1.9482981 -2.6671624 3.5622566 -1.9152969 2.2131588 3.3148355 2.1779752 -1.1491156 -2.9797273 5.590825 2.3088627 2.1619415 0.2522738 2.5179482 1.1914397 -2.1216824 4.0552516 -4.8684134 -6.0703835 -5.4231114 2.4669428 -4.315407 -1.4725978 -4.973303 6.8560224 0.56622696 0.654037 -7.519782 6.604932 -0.81586504 -5.127505 -3.7790256 2.2995133 3.5617602 0.4386385 7.53799 -2.904962 -2.3028321 6.0144877 -5.7753353 -3.7680187 -2.5276225 -3.3408787 -0.8406105 6.3310833 3.9424765 3.5270407 -0.28570908 3.707139 4.2539477 7.67812 3.76905 4.7577834 -1.2712655 4.271529 -7.4951053 2.2961092 2.5526521 3.8839493 4.297756	Cetyltrimethylammonium chloride is the organic chloride salt of cetyltrimethylammonium. It has a role as a surfactant. It is a quaternary ammonium salt and an organic chloride salt. It contains a cetyltrimethylammonium ion.
45479373	4.97562 9.377903 -3.1754215 -20.14364 -8.375163 -8.5004225 -7.089688 13.631276 -7.112839 18.84124 18.270899 -11.742525 13.692664 7.3930063 8.333246 -18.330965 9.27484 2.8338146 -28.222418 -13.005372 -1.6894636 -13.794972 -11.747179 -21.067 -11.723567 -1.4043797 5.9822006 36.762848 -13.184792 -15.706884 -5.4370856 -1.5070384 5.6145062 5.3958097 23.605707 11.416425 0.117660865 13.085935 -0.28928488 0.5002241 10.038023 -8.047558 -0.76423895 -18.40433 -20.044476 9.880812 2.144144 3.1389203 -4.5129647 7.9633446 20.750315 -9.604381 21.18013 20.670794 15.201032 -8.816671 -7.444476 -8.142236 -5.918198 -16.204243 13.072654 -15.2671 2.5059083 25.02145 -7.738882 9.313875 7.592523 -8.959224 20.460587 -1.8042226 11.57928 10.675425 -27.657822 5.701135 -7.615681 2.328525 -17.36126 5.8019285 9.894781 -11.235792 -14.060902 -1.8160666 -7.548353 7.765973 3.1754615 0.40809995 6.423539 -3.047497 16.671225 -5.102315 -3.3741167 8.811795 21.997677 1.7731942 -3.4040306 0.11733636 16.92592 -0.34973645 11.176052 -2.9051933 9.98519 0.6017947 -17.363375 -10.259236 -13.933137 9.063345 -1.69013 -6.0021944 15.580733 13.208656 -11.338908 4.7134867 -25.336481 -3.0942028 -3.599722 -6.6204433 -11.02954 5.16113 14.588125 26.57014 24.309893 2.7056417 14.30045 10.150626 4.921384 -37.22548 22.250984 23.181606 -2.7251942 22.011747 14.595808 -5.0739784 -22.2015 14.279163 22.124712 -4.854315 1.7666775 7.5827274 42.8129 20.552685 -14.947498 0.15943277 -4.247321 17.285454 15.694302 -53.567425 -4.468935 11.856859 -32.37211 5.030085 -11.039155 0.44326997 -36.520245 12.433577 10.100868 -3.2832565 14.908924 30.241741 37.236046 -13.956503 -32.88367 10.740992 -8.620697 -21.37799 8.137615 -4.3913097 4.4833846 23.055634 -19.791458 6.33789 11.785485 25.634375 -2.3915439 7.3684387 -14.6416 -9.319705 29.444662 20.668201 -8.756164 -14.733403 -0.63936675 2.2493088 -18.042704 -3.3412201 18.531511 6.6256475 -9.82832 1.3759954 1.8395981 5.5638 1.2680125 32.80671 10.334242 -8.561087 0.04326631 3.2792463 17.488287 1.1271687 2.3345203 10.482027 -6.7192774 -0.05966928 13.150642 14.789167 -1.1020315 -4.270822 5.958335 -7.7569046 9.390571 4.514959 -15.600142 7.4587812 0.31290796 -21.11282 7.9533453 -6.86569 7.1807303 -1.8242517 22.7724 -3.5302987 -2.194241 20.739485 -17.254616 11.070045 -29.518879 11.545541 -8.403463 5.3077164 -2.056608 6.019503 1.9917836 7.643654 -10.205324 -14.505857 8.703228 2.4473271 11.990322 -15.2012415 -9.979607 -18.872734 -1.9969646 9.446343 0.95729977 -11.29349 -1.81949 8.807415 -0.3658137 0.9465359 -6.7847047 19.759302 7.7236247 -2.4520543 2.6007543 2.5473597 4.542535 -5.9917326 12.197011 -15.829396 -7.6341186 -7.051138 -2.9524179 -23.772074 -9.0297575 -0.9673831 4.0080376 14.829479 8.178983 7.4680657 11.317018 -7.3728685 -11.454433 -3.9743245 13.18658 5.293285 3.3276935 18.777378 -0.571268 -1.7827414 10.377548 1.2875354 -21.049225 19.660458 -18.085415 -5.5674744 16.146584 -4.681631 -2.224252 -6.2610908 23.332582 17.26215 21.65559 9.829204 12.229515 4.8429184 0.49406826 -13.674611 2.558508 12.658152 7.530458 6.860739	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate. Major structure at pH 7.3 It is a conjugate base of a (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate.
7364	0.45064884 3.290885 -1.9754016 -0.5025978 -0.59254366 -1.4920473 -1.3607718 1.207395 -2.800484 1.5001442 1.1417799 -0.64307004 1.2984484 2.7759085 0.918679 -1.3702934 1.2036283 0.8499047 -2.0775087 1.558209 -1.2693121 -0.6642222 -0.44299385 -1.4189384 -1.6415021 -0.32737634 -0.29370573 2.3598075 -0.4499457 -1.4711443 -1.0233216 0.22961889 0.91338724 1.1096913 1.298104 2.4363236 1.7262064 -0.3930302 -0.79598296 0.3445146 -0.76844734 -0.011099577 1.5174376 -0.08894114 -1.2281187 0.4846664 3.6946998 -2.674458 -0.5959479 -1.4307438 1.9725486 0.28453773 1.9352363 0.25884202 -1.0459025 0.32773343 -1.2407961 -2.1865494 -1.2152716 -0.30812216 -0.16343299 -0.26322967 0.5205321 1.9480402 -1.5792717 2.1452854 -0.4872779 0.52186334 -0.0038419515 -1.0406334 0.45074636 2.4172902 -1.2020761 -0.5747253 -1.1315416 -0.70882595 -2.696769 1.9336652 2.1233776 2.6500955 0.47916538 -1.4211487 1.2526569 0.5162724 -1.1848702 -0.15133967 0.3776698 -0.90620214 2.721514 -0.36035228 -2.0613282 -2.0474563 -0.3129492 1.0887116 -0.5528459 0.5675355 0.31014037 -0.57546914 -1.4304596 -0.33275756 0.054700516 -2.7792609 -1.5399655 -1.494928 0.4922998 0.06647423 -0.51398313 -1.4187587 0.9217979 -0.06874448 -1.134292 -1.7333977 -2.7851794 -1.308808 0.008525375 -0.64569235 1.1883166 0.7239671 -0.754426 2.234577 1.0902107 -1.3134885 -0.66519064 0.19373888 2.352314 -3.2442598 2.4520419 1.0004786 0.3200456 0.22555187 1.714839 -0.42278898 -2.6725419 0.50549525 1.6696919 -0.14773218 -0.44973177 -2.4794793 -0.28825366 1.3478633 -0.809601 1.1925144 0.09061079 1.1970947 2.8402057 -2.2060828 -0.73562807 1.4785492 -2.5468657 0.27604252 3.1551907 -2.1530788 -2.9720721 0.46828073 -0.10419124 -0.7789576 0.7162436 -0.13354138 0.35742202 -3.1932545 0.14024493 1.0783172 -2.0128531 -0.4938685 0.69533956 -0.95097834 2.755585 1.3564414 0.12213197 -1.665418 -0.7506074 -0.22257037 2.320852 0.1693754 1.0090338 -1.3903863 1.1984634 -0.28673083 -1.5569702 -0.2505602 2.5925632 -0.103463024 -1.5598111 -1.6841829 1.1538546 -0.123144254 -2.4924192 0.8349259 -0.99151266 -1.0826591 3.7954638 -0.23775548 1.1203156 -0.6940235 -1.1032174 -1.1777214 1.3417056 -0.4588787 -0.6311205 -0.008617122 0.8108796 -3.3270123 1.4919605 0.90620446 0.8533104 1.0989975 0.22692445 -0.9046251 2.596391 0.8835055 0.549904 2.5913246 1.3659439 0.35516006 1.5663862 -0.24173081 -0.10192627 0.49940556 -0.2311919 -1.1071082 1.2974489 -1.5600108 -1.4275424 -1.4571831 -1.8134252 0.4541105 1.5829781 -0.8452877 -0.16391772 -1.0578436 0.93273157 2.1569605 1.5578923 -0.48651809 0.088193946 -0.4313225 -2.041324 -0.51734674 0.8172653 -0.29084986 -0.297848 -2.6785307 -0.7604932 0.15198122 -0.3802386 0.16563022 0.5077722 0.6441669 -1.5745823 1.6147641 0.6057612 2.3473907 1.7000116 -0.5300695 -1.0150195 -0.4729012 1.7954409 -0.48163217 0.68062687 -1.9746842 -0.65626645 -0.8215935 -2.3854609 0.20701006 -1.7297983 -0.55070704 0.44431072 0.80183494 0.78114825 2.1740975 -0.41085413 0.008230209 1.0990741 1.9785115 2.055791 -1.8406816 1.5982348 2.4567666 -0.6044767 -0.52901477 -2.876014 -1.2398576 -2.0848055 2.3774416 0.8134489 -0.87626624 1.3754734 0.11087307 0.41901347 0.20861745 0.47356698 0.2731463 1.4592068 -0.25507456 0.29068536 -1.0893081 -0.42350757 1.1591632 0.2652915 -0.12389361	Formylthiophene is an aldehyde that is thiphene substituted by a formyl group at position 2. It has a role as a metabolite. It is a member of thiophenes and an aldehyde.
119058176	9.615829 11.63415 2.818422 -8.412671 -2.8901157 -15.168289 -3.8973913 6.4262495 0.702324 15.614593 12.926821 -9.807931 -1.0333921 7.325684 2.2470105 -4.39398 13.454074 -3.8703654 -21.989214 10.4976425 -16.962217 -19.6228 -13.338908 -12.786725 -16.426205 9.212446 10.324193 22.428288 -6.704202 -12.819826 -1.8172963 -1.4104612 -0.93309414 17.825699 17.541733 6.137174 -0.35292485 13.866966 -8.223758 8.360052 -12.786721 -1.4728557 8.883188 -3.6420226 -12.094033 -1.2546891 7.2590218 -0.20033595 -5.482859 11.024259 14.974138 -2.9561756 13.000395 1.9592985 13.266967 4.3511267 4.162847 8.11151 -3.096997 -6.1887903 10.872985 -13.635438 3.2303212 18.58815 -4.5799327 -4.6667438 7.991757 6.632319 3.6496863 -5.485066 -5.316218 10.49968 -16.511265 4.9921694 2.9766126 -5.7109227 -12.530558 7.2345467 6.1661797 5.514623 -9.331664 -7.6372647 -4.1365004 11.270538 5.7343884 -10.981199 9.532445 0.81290686 19.035322 -5.573934 2.717389 0.19900316 0.18965317 6.827015 -5.714999 5.95104 7.44598 1.5698429 -1.3605676 0.07942285 7.0772476 -1.4589033 -10.8556385 -1.427691 3.7971556 3.321872 -12.380059 -5.807699 -2.028335 19.493313 -19.082197 -2.2138343 0.10060099 -0.16800642 10.6779995 -6.798271 -2.4788156 1.0341048 8.6506195 13.53148 11.251646 1.0704086 -12.837892 -3.292681 9.328443 -21.323591 20.161198 11.912392 -7.57726 17.640366 11.724725 1.0447054 -16.331476 10.553102 16.084885 0.58457994 7.298349 4.234461 21.21761 12.514615 -8.776439 -1.4563732 3.5398755 12.514327 14.010316 -16.291077 -9.740583 15.871842 -14.313984 2.6528766 2.9881847 -1.1917746 -13.675005 4.2439723 1.2643876 -1.3235976 14.164306 13.719487 18.059105 -8.844312 -17.908869 2.8250563 -13.044606 -10.702509 -7.3361855 -5.4903226 18.265911 9.614198 -18.418869 -3.349216 0.88135046 13.602357 3.5269027 1.6569083 -2.720962 -7.052886 16.21773 19.517376 -7.499126 -4.865588 1.4344559 3.613831 -11.926976 3.2004356 8.249415 2.3635452 -2.3998399 -3.5718374 6.889734 7.740212 11.628001 15.800686 6.050108 -8.769461 0.2377587 7.0943885 9.689445 3.379796 2.7951844 4.303088 -2.0950985 -2.841155 10.985518 14.336109 2.985203 4.393134 5.0226197 1.1933922 8.055161 10.900937 3.3429236 -0.48662984 -6.6072702 -8.387357 2.0557175 7.796905 -4.843612 -1.0495131 6.719005 0.5757034 3.2988057 -3.2042387 -7.296487 6.389497 -9.248331 -11.168728 -8.221973 6.1524663 -2.0600204 7.44333 2.1533897 4.4012275 -2.6256137 -2.9879248 3.376318 4.347153 14.010731 -1.3439193 -0.6239673 -9.336871 -1.5016406 3.4959602 -2.5020916 -1.4690862 1.988275 -0.72312784 -0.1883526 1.7054434 -4.906469 -4.513708 12.85889 4.2511854 -2.9632816 3.7618365 -2.379663 9.06877 11.395051 -10.866839 -1.7059631 2.785226 -3.869143 -3.9970725 -6.465194 -2.943472 0.38418925 -3.687665 7.639018 -1.3689307 14.246329 -7.1517167 -2.5513477 -0.7206284 4.5697064 6.9966288 17.765625 2.682358 -4.201744 -8.5745325 -1.7023913 -5.9760547 -8.264385 -4.1720343 -2.5758066 0.76886094 9.367563 -9.498294 -12.357627 -3.6944258 15.422464 3.3277698 12.393464 -2.7419667 21.368032 -1.1173892 -3.5928674 -22.570894 3.1406474 3.253913 8.91235 8.582117	S-choloyl-4'-phosphopantetheine(2-) is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-choloyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-choloyl-4'-phosphopantetheine.
11471955	1.514458 0.9837831 -1.697766 -2.556523 -2.6842716 -2.0730329 -2.0385416 1.8332577 1.8276066 3.5562103 5.749944 -6.3838954 -0.76718104 9.2442875 4.1597133 1.065473 7.841914 -1.7773068 -7.6711535 2.301203 -2.9209986 -5.8956275 -2.2184212 -1.1486363 -1.3425246 1.0226678 -1.1126393 8.867969 -0.80809724 -4.1704617 0.94278085 0.40116835 0.8875797 3.9356577 3.3628507 1.278721 -1.3421369 3.3174143 -2.1636622 -1.6095608 -2.12585 1.7701392 5.4468894 -5.8426123 0.03974065 -0.5195161 3.6245687 -1.6773579 0.37321997 4.0846553 3.6252437 -4.282819 2.7353652 3.1860547 -0.8248068 4.334482 -2.4986598 1.8059605 -1.4838275 -0.9494395 1.7471043 -2.0139668 -1.6730721 4.822312 -2.425642 -2.866675 1.3887777 1.6722734 -0.8350967 1.0595517 -0.8588464 -0.8651572 -3.1677105 -0.67854697 1.4108999 -3.0223463 -0.6740413 5.414096 7.337848 3.7799602 0.7632588 -1.5660428 -0.8040221 3.360961 0.92445314 -3.00269 0.98996186 -3.021241 6.8067627 -2.563424 2.2806056 -2.418678 -2.4975607 -0.35240313 0.5582961 4.888882 -0.34216815 1.6845838 -4.309843 -0.5971544 -0.16882794 -7.2466264 -4.991342 0.36031887 3.5642893 3.0369804 -3.1064456 -5.5261216 -0.4545236 3.2979486 -5.727967 1.8811215 1.0615382 -1.5076473 6.015942 -3.0847511 0.99632263 -1.8058128 3.2463324 6.014002 2.4795232 1.9093957 -4.1917973 -1.9139223 6.691218 -6.754792 4.5641685 2.1499577 -2.6676188 4.7736254 1.2402216 -0.43375957 -8.218872 -0.033383712 6.725043 4.019213 1.6679547 -0.5314261 6.1021366 6.250845 -4.783564 -1.205089 -0.7552825 2.9183054 3.9217882 -5.4871736 -4.4867573 2.9084332 -3.9458215 0.19333524 -0.20001245 -2.52005 -9.479479 1.5271528 1.7709063 -0.29212454 3.107494 2.116517 0.81259364 -3.129814 -0.5772575 -0.29711094 -4.5392957 -1.8807048 -2.5812502 -1.0888906 5.9359584 2.6820352 -3.0038648 -3.0020292 0.5082001 2.3840172 3.4301345 -2.369729 0.70425963 -2.4999502 1.1718674 3.9308848 -1.963314 2.8369002 0.031998456 1.4647758 -4.85569 -1.650839 4.4453897 -0.3015397 -5.489365 2.861436 -0.025789697 1.539439 5.3421607 1.3997853 1.4944574 -2.9990833 -1.3736206 0.1562799 3.1725671 -2.620965 0.3650547 -0.037932016 2.692562 -1.5127491 4.083056 3.4257295 1.1639651 1.5280741 1.0265008 -2.4818075 2.6280737 3.4023561 -2.307574 3.517595 -3.11898 -1.5723397 3.7997248 -0.75048375 0.34775865 0.89031863 0.055718042 0.08500746 3.9044197 -5.8903027 -3.960613 -0.36291686 -2.631033 -4.1833115 2.647876 -1.4047607 1.9521629 -0.4237427 2.3501475 4.711485 2.5435524 -2.0481076 -0.79244405 0.788684 -0.44080204 0.96792495 -0.3696803 -4.719967 -0.05516816 -3.034606 -3.5227187 2.1142218 -2.8069968 -1.7436899 1.1659459 3.1947567 -2.7248538 -0.7721927 0.65780765 3.3061852 1.67197 0.6219649 -1.660283 3.2297766 2.0620794 -3.8373747 2.1945677 -2.6388063 -2.450603 0.08337267 -3.9096503 1.6793852 -6.027127 -1.4548991 0.7240597 -0.83864444 1.8525311 0.35017657 2.4985337 -2.279438 -1.5250423 9.31341 6.7866173 -3.345012 0.892069 4.077882 -1.6920279 -3.666741 -8.092666 -4.9186416 -3.9140048 1.980391 1.7567778 -5.138739 -3.7756639 -0.075644165 6.4761643 1.694714 2.3401253 -0.6052239 8.378817 -1.0831761 -1.3835683 -6.642203 1.8736188 -1.0476116 1.8377689 2.9174743	Laurinterol is a sesquiterpenoid isolated from Laurencia intermedia and Aplysia kurodai and has been found to exhibit antibacterial activity, It has a role as a metabolite, an apoptosis inducer, an antibacterial agent and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a sesquiterpenoid, a member of phenols and an organobromine compound.
143886	2.3878102 0.6064596 -1.2719704 -0.94088614 -1.7526813 1.1206657 -2.457951 0.5310791 0.13081266 2.8691313 3.2133584 -2.2920046 0.24034896 5.4030333 2.0917861 -0.9825865 4.066489 -1.0005335 -1.9834135 1.3881375 -0.84182274 -3.9476514 -2.470648 0.35753477 -1.9562238 1.113191 -0.16466793 4.686004 -0.6517097 -3.7379901 0.5839314 0.57325816 -0.83084667 2.333531 2.9830065 0.6176014 0.22697365 1.0811441 -2.1348248 -0.11420124 -1.2748545 1.800349 5.6404376 -1.5460161 -0.2631179 0.04872751 1.1508614 -1.4453354 0.33319825 0.72104484 2.1176271 -2.9501326 1.1835274 0.05440882 -0.2748304 2.9089103 0.015018538 1.5038986 -0.6712435 0.2012091 2.9709187 -1.6621528 -1.2415459 3.8248954 -1.6065435 -1.3861865 -0.14210656 2.0751886 -0.9975461 -0.7605175 -0.78277314 -0.08445869 -2.5415409 -1.8314058 1.2269241 -1.1358501 1.0055721 2.3512435 2.1783254 1.8338529 -0.34213737 -0.2603869 0.63003904 2.7772267 0.3350739 -1.1657482 0.390967 -2.908172 3.6388514 -1.5408516 0.21135864 -0.01022473 -0.39312273 0.85602385 0.30291182 2.580503 -0.3297996 1.5145015 -2.5456035 -0.35435548 -0.24951573 -4.8952594 -1.3282422 0.7580094 1.1304752 1.485777 -1.4552566 -3.2516584 -0.6242446 1.5176662 -2.101074 2.0878425 -0.68442756 -1.4994034 1.7086627 -1.7932379 0.893401 -1.1547247 1.1658103 3.207681 0.8065595 1.0607804 0.3985381 -0.1287905 2.7904577 -3.5505092 2.7421336 -0.60754323 -0.26343927 3.0129373 0.9065487 0.70501316 -3.3654473 -0.12049329 2.3183026 1.802664 0.69201016 1.2229592 3.0192535 3.599472 -1.60413 -0.19713873 -0.69751704 0.86788106 0.09538311 -3.2577555 -2.3855803 1.0771378 -1.7187172 -0.4453322 -2.2368302 -1.7349912 -3.1170535 0.77239174 1.4254767 -1.5112317 0.40028685 1.6626396 1.5153375 -2.2330737 -0.44247684 1.0085562 -2.0127046 -1.0899817 -2.3703315 0.9029607 1.1111175 1.3561826 -1.8262758 -1.4381337 0.9941508 1.5995712 -0.3756076 1.0473124 -0.7554703 -0.8327175 -1.3826602 2.4966125 -0.20145585 0.8987733 -0.5043231 1.5332534 -1.8493189 -0.49785453 1.0313139 -0.88281536 -3.6245246 2.0831594 -0.599633 0.68875766 2.3727865 1.4491148 0.4259195 -1.8376689 1.2568196 -0.60741913 1.3225322 -1.6252325 0.6377158 0.88516474 1.4593754 -0.29399797 1.5882478 2.8738873 -0.6241643 1.2210776 2.201387 -0.9012234 1.5214807 1.615092 0.37384704 0.87214375 -1.2221872 -1.1761032 1.258175 -0.33499777 0.111208454 -0.1679166 -0.37512377 0.17983529 2.2547014 -1.3550198 -1.9873419 -1.07969 -0.35004473 -2.6851192 0.8062895 0.19701956 0.81479 0.9390637 -0.12299694 1.093526 1.3023887 -3.0736985 1.2873342 0.94477093 0.45716906 -0.60167414 0.17867175 -3.6375294 -1.160377 0.33879483 -1.8748882 0.6281379 -2.595019 -0.88578063 0.64718735 2.467298 -1.4289441 -1.8808914 -0.09237705 1.5385412 0.35055152 -0.39668953 0.120859995 1.9213159 2.2722108 -0.786897 1.1248803 -1.6927981 -2.6552453 0.7961546 -3.7015743 0.0037099915 -2.302613 -0.9985534 0.8484727 -0.30521968 0.8669213 -0.4405941 0.5286877 -0.18680933 -0.6570313 3.6724093 0.15221849 -2.6422145 0.18010116 2.2111003 -0.40217766 -1.9064667 -3.9341576 -0.1452359 -0.5828576 0.42472112 0.22149643 -1.6242234 -2.801403 1.2609205 1.9545995 1.7338582 1.3273516 0.5844243 3.536867 1.3855352 -2.0796921 -3.9919019 0.6830862 -0.13005942 -0.15283109 1.8856202	1,5,5-trimethylcyclopentene is a cycloalkene consisting of cyclopentene having a methyl group at the 1-position and gem-dimethyl groups at the 5-position. It derives from a hydride of a cyclopentene.
12313212	1.8865175 5.1853685 -2.5527115 -0.57525176 -2.6632502 -6.1034074 -8.485774 -0.6232346 0.5304452 3.720292 5.3464866 -5.910067 -0.1370653 13.003298 3.496253 0.38326696 8.047498 1.4103355 -6.4519687 6.281146 -3.451998 -3.5768702 -5.1630244 -3.0617695 -3.0012584 0.2178039 -0.8756394 11.221311 -2.0348437 -2.3712218 2.6584265 -1.9510994 2.73346 5.331906 4.1874857 0.79479563 2.192451 2.2962132 -3.1604304 -1.9608821 -2.5437632 2.8892696 6.476824 -3.4417834 1.6948048 -6.164997 5.1034503 -5.889459 0.50093365 1.6585076 5.554768 -4.406914 3.9869094 0.7896222 -2.0457122 4.175871 -2.6738212 -0.25610876 -3.9172955 -1.5943388 2.0394344 -2.7028208 -5.8134837 7.7532845 -0.23618776 -4.02319 0.048633374 3.2527738 0.20563057 1.1583326 -1.2093118 0.81239766 -0.51373625 -1.1196223 3.2837403 -2.917003 -4.0311856 10.783687 6.7413316 7.1791105 -0.03317955 -3.4068599 0.36191386 3.9767747 1.5649279 -4.0394697 0.39653537 -5.809317 10.56282 -5.5850005 0.15650235 -2.378742 -0.9319863 0.3669731 -1.442323 5.2319207 -2.0000782 1.9797165 -3.682878 -1.4477656 -1.6596638 -8.669918 -7.2250557 -0.31375486 4.9368954 4.3225007 -0.25693566 -7.7077928 -1.6605065 3.5562823 -3.366452 -1.1700864 -1.2754941 -2.2388175 10.054086 -4.038479 0.7254231 -0.11828833 5.030969 4.925267 2.2675488 0.4514283 -3.1315322 0.19300105 8.662236 -9.121422 7.8579655 3.4752305 -2.6531146 5.9593205 3.037169 1.7703727 -8.819318 2.5071342 10.112322 4.008493 2.336328 1.6281772 2.2971826 7.9766655 -2.7400165 -1.1629776 0.7138214 3.308331 4.5455947 -3.247817 -3.3336108 2.6806116 -4.6107235 1.698828 2.665978 -2.8250182 -9.961889 1.4707255 -0.80043554 -0.84219193 4.4352884 1.2371345 2.902014 -5.344963 -4.579046 1.0296513 -5.6681423 -2.8958404 0.1237368 -3.5607307 8.21193 4.3470836 -4.538511 -4.785245 -0.54007924 2.755836 4.282316 -1.5192131 0.31668925 -1.0555595 -0.7432297 4.458533 -3.2965412 4.3232675 2.5346103 1.2249769 -5.8923626 -2.9305122 5.186592 -3.9377384 -3.961641 2.9466517 -0.123544805 2.2535431 4.1984577 -0.60408235 2.3759518 -0.9881551 -2.5780823 0.77327126 3.9702752 -3.2945075 0.7926756 2.4976645 5.6291647 -5.3508577 3.256442 3.819356 4.0816145 4.53261 2.2665474 -2.8603091 2.679541 4.2856264 0.21478876 2.2497127 -0.6810543 -1.6051126 2.8127458 2.2525375 1.354952 -0.34082982 -3.1137276 -1.0719136 6.4206357 -8.971412 -3.574306 -2.022809 -2.9217565 -5.830517 2.1594014 -2.985402 1.2661175 -1.3950537 2.7324724 3.78146 4.3982387 -2.8373992 1.3845525 1.8522972 -0.51145905 1.0991075 -0.92148036 -3.7926128 -2.5873318 -6.6199293 -6.3149996 0.62280416 -2.1248872 -2.5842073 2.083414 2.2606833 -3.0726402 -2.9231813 2.8184102 5.6097546 3.0953937 -0.22363374 -1.8275541 2.065547 4.4584074 -5.5924797 0.8927363 -3.558615 -4.6950436 -2.399092 -5.2155833 1.4078476 -7.457551 -2.5835948 -0.72923845 0.2721934 2.3547149 3.5641098 2.1910062 -3.150726 -1.6716787 9.020544 7.488923 -4.3975 1.9013952 3.5587544 -2.749821 -3.8291109 -12.310491 -3.3431313 -7.037043 5.203016 3.295893 -5.8158345 -1.6655211 0.39459884 6.1784563 0.1135025 0.62593925 -0.124646276 11.356303 -0.28659147 -0.30314583 -7.4873137 1.5972836 -3.2473316 1.1543344 6.6991343	Neopinone is the beta,gamma-unsaturated ketone resulting from the hydrolysis of the methyl enol ether group of thebaine. It is a key intermediate in the biosynthesis of codeine and morphine in the opium poppy, Papaver somniferum. It is a morphinane alkaloid and an organic heteropentacyclic compound. It is a conjugate base of a neopinone(1+). It derives from a hydride of a morphinan.
124062	-1.2959963 3.987917 -3.7333705 -2.6137207 -1.1601996 -4.2487774 -3.4572134 2.621684 -0.09489262 -0.16780175 5.1154823 -5.91717 1.3804628 9.318935 4.101359 -1.4346831 4.8518233 2.4339201 -8.569234 2.2983186 -2.0116503 -4.1927633 1.7277796 -4.154557 1.8400258 -1.5586048 -0.888939 7.21856 -2.41504 -3.9035835 -1.5776886 0.19356376 2.9228153 3.2823696 0.84679085 5.1702137 -0.045826837 0.8977712 0.7252797 -1.5001515 0.10427824 0.5275439 0.65661126 -7.7180696 0.39547738 -2.259101 7.1593146 -3.5106862 1.6746122 3.867864 5.626668 -0.31399584 2.1895926 5.0644593 -2.9950051 1.4097928 -4.792778 -5.1781087 -2.4981055 -0.5014281 -2.3906233 -0.11921988 -2.534012 0.6570153 -2.9101834 0.4956351 0.60244596 4.391354 -3.4665534 5.8749375 3.0262713 0.22967969 -0.81966794 -1.1879458 -1.4827023 -4.562964 -5.35036 8.208763 8.733838 9.144744 0.8596674 -3.775649 0.9583324 1.5618427 -1.1562403 -0.6536306 0.347453 -4.386485 7.3777943 -3.5889962 -1.668201 -5.068637 -1.2333686 0.4744694 0.5033262 2.534887 1.521959 0.82161665 -4.6597905 0.75739956 -2.1190736 -6.6893997 -6.784046 -1.964093 5.768178 0.109212235 -0.5947108 -3.3169167 1.239486 -1.7833161 -3.218694 -3.328282 -2.6006298 -1.4907017 5.580274 -2.7331705 1.8853219 -1.6747026 1.9435751 5.8696685 3.490847 -0.36573637 -5.5025225 -2.0235105 7.8959403 -4.9787197 5.365728 2.6675246 -1.7235695 1.6229547 3.8524885 0.4884517 -7.3874536 -0.9890336 8.767984 4.743493 -1.6581706 -3.4621134 2.229268 8.330446 -3.7613213 -1.7162347 -4.007387 3.987866 7.45681 -4.8748755 -3.224591 0.13376495 -5.580084 0.76921684 8.800357 -4.290976 -14.312945 3.2998538 -1.384047 0.08120772 4.88301 0.7427762 -2.5020914 -7.46158 -0.7108427 1.4179153 -3.4921703 -1.6822535 5.6620126 -3.1328526 8.793473 4.0526295 -1.7178564 -4.7588873 -1.3779316 -0.25695682 5.0479417 -2.1348324 0.78923047 -2.7001135 3.7458382 0.28508767 -2.781545 3.5789294 4.921499 -1.7348421 -6.7150393 -3.5341406 1.8624296 -1.8211107 -7.0188494 5.465259 -0.9615078 -0.1073952 3.6952987 0.69843817 1.1686683 -1.300963 -6.9009857 -2.8234756 3.3395185 -3.194375 -1.1098838 -0.6290425 1.0178413 -8.890255 1.9867132 2.9957323 -0.1365812 1.8728129 -0.3919322 -4.123176 5.6289835 0.56363976 -0.183949 9.061018 1.4395581 2.0853295 3.6755643 -0.5211022 -0.27219668 3.9629507 0.08594263 -2.9433815 1.2130144 -7.2804127 -3.6815124 -1.2732656 -5.8015594 -1.1342548 7.2175245 -3.7155306 2.4063458 -6.0968866 3.9682693 8.406255 3.458132 -2.6792903 -2.3033886 -0.51088804 -2.4209435 -0.23783207 2.5057416 -2.7483644 -1.1403176 -7.0872283 -6.03981 0.23554257 0.42116058 -3.858712 4.1957736 -0.6385974 -2.5424738 0.45784605 2.2575114 5.2098007 3.5493765 -1.5914917 -2.1005423 -1.072895 3.4317667 -4.2197747 1.768581 -5.7308354 0.24956155 -5.6772146 -6.0812187 3.460771 -5.126711 0.20955133 1.5045888 1.5349698 0.013844447 3.6522279 2.8506637 -1.1181446 1.1789186 9.61221 7.664645 -2.3256319 4.3134885 4.246161 1.4118519 -2.3488133 -9.155941 -6.986027 -5.1200385 6.596368 5.3288636 -4.8951774 2.196527 0.005463369 6.5006886 0.9810173 -0.284824 1.4828994 5.9155607 -2.1534352 1.6737115 -5.1126485 3.9094791 -0.18581057 0.9062176 5.0659842	Rubiadin is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 3 and a methyl group at position 2. It has been isolated from Rubia yunnanensis. It has a role as an antibacterial agent, an antioxidant, a hepatoprotective agent and a plant metabolite.
70678739	9.377056 21.041214 7.3630857 -10.39694 6.820722 -24.272224 -5.897696 17.68046 2.3913805 15.456548 19.583828 -15.757318 -0.2633814 6.5569534 5.282967 -12.796289 5.6273766 2.2968252 -33.781437 10.835898 -22.12921 -18.59933 -17.731857 -20.932077 -17.738705 10.741199 4.4539104 20.937609 -10.625064 -17.45572 -1.0477848 -4.801186 1.6119412 17.540005 22.496096 10.558824 2.3041258 23.885866 -1.0924045 8.068283 -13.512661 -5.1511984 -3.8816125 -9.028777 -21.04738 2.2812178 7.4465866 0.78531986 -4.666099 9.101946 25.035961 0.659279 16.692259 12.86805 19.566383 -9.016656 3.155152 -2.8005528 -8.759532 -13.362402 5.5237117 -16.074303 8.440215 18.233337 0.22325373 -0.41378593 7.4899282 0.45598596 7.2808137 -0.6570849 1.1192422 6.133813 -21.043852 8.852561 -2.8180015 3.0447304 -18.523706 9.963415 7.3403893 5.885057 -10.752067 -10.951381 -0.8113126 10.87615 3.002396 -2.2705996 13.214348 9.287757 20.421652 -11.634049 -2.8375616 2.3644564 9.721253 1.7172312 -7.993244 -0.1401945 15.347145 -1.3697768 8.136251 6.443168 11.467363 10.263428 -12.553854 -1.4660089 -7.035911 -0.23256133 1.7011093 -2.0404224 10.196177 24.84955 -20.272465 -2.3608122 -16.064394 -3.6550665 14.865544 0.69578654 -4.3902245 1.8899477 16.707859 16.908222 25.007204 -1.8755536 -24.970291 -0.49299178 13.991189 -30.60208 30.697481 20.72356 -2.0791988 24.026297 17.859236 -4.1217985 -18.368807 19.176012 26.892458 0.2163864 10.045826 0.55309755 31.324718 15.52271 -3.1967285 -5.480713 4.5687737 18.305134 30.32658 -28.857748 -6.3203807 30.27457 -25.825144 2.7689734 14.713702 1.1346259 -25.890905 2.6743028 -7.236759 5.896158 18.836248 24.223106 28.587507 -11.030335 -18.232159 4.710759 -21.884623 -13.843854 13.1901045 -11.347471 27.238361 16.156803 -20.253464 2.5492141 8.737415 15.760994 9.920847 -6.0902557 0.53077304 -6.758457 28.543163 11.298145 -3.8768747 -10.719512 2.1928387 0.6665001 -8.552411 -2.7459016 14.763643 2.4113336 -4.154415 -3.0253897 5.734379 3.626273 14.411145 18.752085 0.9147233 -3.477162 -7.304028 5.6270046 3.6740549 -0.49889177 -0.3350721 -0.5681222 -11.344492 -10.653279 12.382023 18.03913 3.4401684 0.56575656 3.0387206 -3.3764126 13.6308775 12.782485 -0.3209863 3.267576 2.8090458 -1.4978902 0.10127695 8.844418 -6.193354 5.309616 16.764275 -2.046558 -4.112233 -4.3608146 -11.531261 9.1960335 -24.487816 -8.890227 -6.3771763 -0.83340424 -1.7905837 0.91977715 -0.9072449 13.471297 -7.2283125 -8.885478 2.5078983 2.028482 23.369204 -5.5773487 -3.8204148 -5.183029 6.5353923 -1.3710883 0.14276502 -8.180354 13.344309 1.1042635 4.051947 -6.6092467 -5.269264 4.097415 16.838388 6.833242 5.447569 0.9239241 -1.1365036 6.1542945 8.62416 -21.681149 -8.417551 -6.974722 0.5583905 -10.469885 -3.9136372 -5.354929 9.301651 -3.426608 6.3818364 0.8767768 13.662714 -7.5572486 -2.7550983 4.4326916 14.768908 0.6529915 21.147966 10.542621 -1.813848 -13.892843 4.3264484 1.0043119 -0.4394068 -6.116864 -10.78851 -0.47598532 17.412374 -5.4351835 0.28981242 -9.2346735 10.936117 -1.0080707 20.046873 2.192352 16.767542 -6.308274 6.340873 -18.332233 -0.59351194 9.55559 6.995568 9.442017	(9Z)-myristoleoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of myristoleoyl-CoA; major species at pH 7.3. It derives from a myristoleic acid. It is a conjugate base of a (9Z)-myristoleoyl-CoA.
108500	2.2048182 3.7987158 2.084644 -7.8085966 2.4833295 -4.765795 -2.2731717 6.0484896 -5.7367835 3.2913268 5.2448316 -9.745045 -0.26029995 -3.538028 -2.239571 -3.593423 -2.853655 5.131794 -9.287778 -0.6998471 -6.2350492 -3.9670103 0.16221389 -13.963994 -2.083866 8.165817 0.5640959 7.5996623 -5.720622 -4.775626 1.9413116 -5.204729 -1.6055416 5.6945353 6.872152 6.358644 -6.1385083 14.850851 -3.206462 7.0713897 -2.7815323 -9.99706 -0.8444592 -1.895759 -9.759828 -0.34274518 -3.3690944 4.182254 -0.27976465 8.251093 6.522598 4.116471 5.7302384 5.1128306 4.5349956 -7.931266 2.6391194 -0.71542174 0.9247531 -3.516703 -2.2261398 -12.105391 2.3028748 13.279213 7.4070787 0.14844337 -0.98911995 -1.8607361 2.1014745 -1.7810943 -1.017086 -2.405324 -3.8410404 6.7009277 -2.3763032 0.7181109 0.13805243 6.461146 1.1787094 1.0137541 -7.776822 -1.6404954 1.2133601 6.913892 2.618534 -0.8521918 5.1767454 3.4284554 13.423085 -5.4933634 2.9242506 6.649126 5.085332 -2.140013 1.7426053 -0.704618 0.4551867 0.23460746 5.353205 8.476453 6.074475 5.4342012 -5.503714 -1.0560874 -8.329659 5.793425 1.2875503 4.114438 3.7596092 9.109629 -4.9624424 6.175003 -7.694629 -2.1528854 2.3707447 -2.0676246 -2.046594 4.4374385 6.4946957 9.8650465 11.740788 5.293338 -8.738671 -0.5996637 3.0470536 -13.659011 6.354961 10.802951 0.7263172 5.3891373 11.779768 -7.082928 -4.124042 4.406536 7.072432 -3.1313279 4.9031887 3.411517 14.076449 -1.8066832 -8.559117 1.3588886 0.7562008 5.27376 11.923115 -15.254358 -5.4901447 11.383022 -8.2689495 2.2396338 3.7201734 -0.22172336 -6.9491916 3.6223414 -5.9377947 4.031971 6.642697 11.082575 14.779919 -0.00019179657 -9.027675 1.7462083 -6.0919337 -7.743374 8.221733 2.1047904 6.7778726 8.769949 -4.1365623 8.082525 4.140897 9.49274 -1.4722054 0.03707017 -3.2190728 -0.59905005 14.178299 5.907962 -13.545671 -14.521371 0.5512667 1.3468695 -5.22858 1.6525507 7.6317005 4.742433 -1.4486262 0.6954342 6.370843 9.683712 2.208578 13.0862255 -4.4896536 0.06795167 -0.68782616 2.06555 0.4394954 7.1849594 5.4860044 1.7962424 -6.2444787 -1.0985658 3.7643428 3.8151078 2.6405592 -9.14154 0.13623399 -0.23234703 -0.2628932 0.9436157 -3.8294547 -0.89373326 5.2522855 -9.453823 -0.9204971 -0.95405036 -7.8121395 -1.2979954 8.954259 -5.2475996 -3.793851 5.5853457 -4.121524 5.3268514 -19.211008 1.6675684 -5.541492 0.7501157 -6.8547454 8.363984 -0.40138978 2.0812805 -5.5651693 -4.495767 1.0081574 -0.29824004 11.483747 1.1540313 -4.948386 1.3334541 -1.2883013 -4.211048 4.1709414 -2.8613458 5.218398 4.658191 2.1318338 -3.2504451 -4.332905 7.834533 6.124781 -0.79531157 -1.281018 2.8606725 1.3769455 -3.9697177 5.9235983 -8.356101 -7.583342 -3.5712614 0.90184957 -5.8945894 0.08293939 -4.37291 6.095272 -0.2026564 1.0645189 -7.700803 8.378319 -3.2706068 -4.8633056 -4.466989 -0.28678197 1.7672513 1.5764078 11.96837 -4.5672984 -5.148431 8.00393 -4.552356 -5.631762 -1.6642132 -3.0266962 -2.7852182 9.635263 3.392509 1.2749829 0.10711604 6.861715 5.838871 7.800345 2.4323575 6.794723 -0.6481304 3.2359688 -9.408202 5.682213 -0.7915468 4.6460924 5.9846106	1,2-docosanediol is a glycol that is docosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a docosane.
137333833	3.0069818 21.08196 3.42456 -6.6044483 6.8628335 -28.706045 -4.525338 15.053663 5.830681 13.327634 17.25621 -16.6462 -0.49553704 13.3901825 9.169758 -7.212145 10.218623 -0.6390188 -37.201668 17.601513 -19.517141 -19.53589 -17.916931 -18.180086 -14.888623 5.645422 3.6834855 21.293322 -7.337299 -14.874831 -0.05680874 -1.135657 6.1735086 17.087519 17.605083 9.630707 5.106836 18.949785 1.3601362 2.3876753 -13.515696 4.33327 -5.5231285 -10.759551 -17.311728 -2.5010114 11.333017 -2.3357005 -1.8197587 12.618538 22.6505 -1.2484511 12.8695965 12.353202 17.542288 -3.8847494 -0.41745067 -3.0693705 -9.691397 -13.329581 3.1803057 -12.104451 9.93302 15.955105 -6.9517965 -1.9928246 6.4469037 2.2897148 5.005134 7.0634475 2.523523 8.288663 -20.76471 9.979814 -1.7771186 0.83440745 -22.239511 12.309686 8.732457 10.372657 -7.349109 -12.250868 -1.7018304 8.193424 2.759616 -4.022461 10.466132 4.6615343 18.902187 -10.42145 -6.192348 -5.1660676 7.703505 5.4646063 -4.593788 0.47488722 15.727761 -3.58018 2.7586098 1.33893 9.402546 5.3400073 -14.79549 -3.718219 1.2765539 -2.658521 0.614066 -3.8393247 8.063623 21.688288 -18.03278 -6.7305536 -13.898145 -2.5345814 17.376535 -4.1074405 -0.37868828 2.2333574 12.058938 14.692386 17.156193 -2.2362761 -26.21872 -1.3404193 14.053703 -23.271708 30.764528 16.542347 -5.952927 21.231339 13.497946 2.5463614 -21.986944 20.125889 30.048557 3.318363 5.3913527 -1.1642511 27.919123 19.844643 -2.7640462 -6.547017 3.0986505 17.433664 30.810913 -25.188599 -7.3564086 25.220917 -25.487024 5.6945877 20.173777 -1.2066926 -28.61371 5.1466866 -8.335081 7.6779346 22.780033 19.524347 23.334455 -15.745428 -15.734386 0.45327967 -22.058706 -10.557912 11.378053 -13.57382 34.831585 13.775175 -17.646534 -5.005987 6.658655 11.178474 16.165445 -6.7075515 3.3481755 -7.016994 25.440086 10.484593 -3.8341818 -2.5290034 5.2650495 -4.1569138 -10.337295 -3.360026 16.923273 0.6600698 -5.5007505 -2.899028 1.8124771 -1.3324461 17.951317 9.049439 5.021519 -5.4390426 -8.367336 7.36811 5.4805775 -4.7108397 -3.272551 -3.222385 -8.213416 -14.188106 13.14047 17.320162 2.572179 3.832581 2.5620396 -3.8177178 14.37009 15.041186 4.0760217 7.368598 0.306179 3.4136126 3.6429594 13.118795 -6.9343653 10.355267 12.597639 -2.323795 -0.9942491 -11.3220625 -11.273702 7.8982344 -18.276281 -10.255718 -2.7411704 2.075122 2.1752572 -4.578658 2.0562027 17.098524 -7.503494 -6.4879675 -2.310988 2.755977 15.639967 -3.6107225 -4.1500807 -6.314928 6.5699015 -0.749773 -3.9837074 -4.8489957 11.664954 -4.545187 2.6326692 -8.656657 -5.17238 -1.1925429 14.887029 11.51208 7.1794443 0.40483093 -5.2197404 8.192294 4.3338733 -22.176176 -3.8437324 -5.187448 -4.181754 -12.422659 -6.3815002 -0.78667337 3.0005965 -3.9707832 7.7690153 4.573316 8.0975275 -4.78555 1.1876585 4.807908 13.736971 2.3512897 26.230783 2.931261 -2.1859822 -10.823129 -0.2339454 2.8363411 -2.4728208 -8.856299 -10.087335 3.445888 13.726813 -12.728983 2.990523 -6.477597 11.112519 -7.082967 14.889032 -4.2433333 17.400753 -7.418824 3.2106733 -18.727047 -1.4930515 6.88137 8.212614 10.588625	3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoic acid (vanilloylacetic acid). It is a potential intermediate in vanillate synthesis. It derives from a vanilloylacetic acid.
25078060	5.7590103 24.773499 -4.370748 -37.04448 4.3645864 -42.93808 -21.796862 16.613945 -24.852669 13.455626 21.501608 -39.488556 0.06537458 -10.905065 -7.8031864 -17.227167 6.2733297 -1.4540644 -32.27749 19.788683 -31.972984 -10.747197 -25.037647 -34.046303 -14.270573 12.206074 17.194391 28.927454 -22.032291 -29.659124 2.4041135 -8.642277 -0.082585484 27.9835 16.801373 8.251529 -6.0185757 17.00788 4.7685785 32.786743 -17.754839 -6.2311325 -0.31415874 4.725983 -42.566986 -5.9751077 1.740322 3.652925 -13.103413 22.484291 22.133537 8.887474 2.242732 14.495575 17.818354 -4.8817434 13.501997 3.434289 -13.164778 -11.657978 1.2977628 -18.498142 25.961874 21.486027 -21.758556 18.721449 13.823544 12.959473 -1.2475541 7.4973288 3.9065475 24.698217 -34.04283 0.8753617 -15.980485 -4.13773 -19.535728 2.3078766 10.514182 35.08411 -36.981033 -21.599537 -17.801632 35.618706 20.848375 -21.773243 7.982539 14.840552 35.986565 -4.2021475 -3.9580095 3.1414707 -12.118918 20.608217 -9.512461 6.5309305 -5.571466 -9.132424 -18.251152 13.054327 9.666313 6.47806 -25.941467 -16.20735 7.127976 -12.071387 -8.675129 -6.544242 -6.8773894 34.396923 -25.433556 -14.215476 -21.363808 12.445828 18.888773 -21.908873 11.272407 19.419615 16.920216 29.589394 11.947972 -1.6352743 -22.6012 0.79848886 21.05112 -35.986446 47.69749 44.12359 5.1547523 15.632408 47.42691 2.885143 -31.581068 38.228233 27.901915 -10.689716 -6.172999 -3.786228 48.15425 5.9079328 -5.4539595 -15.46663 17.853418 29.712358 39.952465 -40.539104 -12.717001 33.744038 -36.83055 2.638045 14.345947 0.48862177 -15.007858 5.572193 -7.1500106 -3.9117932 27.379616 19.445755 32.89301 -16.49303 -43.11475 -1.0608863 -25.994366 -29.742857 8.331541 -34.7363 53.942932 18.30958 -19.562069 -3.2679725 -21.026611 14.6753025 14.512379 2.768504 2.0509326 -19.786924 40.25986 40.507057 -49.371315 -51.29912 30.440516 -4.467154 -20.214941 10.687366 30.726658 12.195074 -11.2288265 2.1509163 14.627837 29.856916 45.982475 27.461536 10.22042 -21.61926 -25.494265 7.179635 11.186845 10.606625 11.490625 -4.7123427 -11.795099 -28.548788 9.08975 22.48663 -0.9749593 -5.385438 23.431059 19.395063 19.416561 28.122517 5.6691666 4.8292117 5.1786723 -7.1937437 16.335 17.496147 -28.190592 -6.981492 10.413113 3.0784 11.885964 -0.2624439 -21.103916 3.521366 -42.255905 3.379877 -10.830954 -3.2605352 -31.674274 22.527426 -7.856604 3.5924466 -31.535097 -10.993596 14.167665 21.664015 20.670527 0.86346865 2.0352423 3.3805623 16.573433 -3.9788141 -10.958589 -3.5454922 1.301857 -18.909542 5.380068 -0.967455 -19.722376 17.259575 39.22131 15.1995945 1.6013254 17.443954 -14.297842 13.367736 32.691376 -27.825459 7.570542 -12.097231 3.8509634 -23.967981 -12.45701 -1.8688838 5.297049 -0.037903618 8.365334 19.699951 32.41776 -7.4301715 -16.791937 0.36231464 13.918539 23.529724 35.095833 -13.686279 -5.8461657 -0.2414599 -16.350426 -9.4245615 -26.073687 -10.632487 -9.878929 7.051706 29.424784 -8.683775 4.639826 -1.2919003 14.273056 -12.038834 40.641598 -6.12011 25.936357 -12.254649 -5.554103 -32.2117 8.831396 0.28997508 17.760256 17.849884	Apelin-13 is a 13 amino acid oligopeptide which is the ligand for the apelin receptor (also known as the APJ receptor). It exhibits hypotensive and neuroprotective effects, and may be a potential prognostic biomarker for acute ischemic stroke and multiple sclerosis. It has a role as an antihypertensive agent, a biomarker, an autophagy inhibitor, a neuroprotective agent and a human metabolite. It is a conjugate base of an apelin-13(3+).
160355	-1.3884776 9.664244 -0.798898 -7.8951097 2.2884789 -6.3034277 -9.372306 5.474733 -4.729747 4.6398005 8.70654 -10.705671 -0.04053607 8.92432 3.0150876 -4.5850215 -0.3652646 -0.79369634 -12.443576 4.528443 -9.850641 -2.40575 -5.9466915 -7.2835603 -4.8358817 0.23192826 0.5781305 8.063565 -0.6937138 -6.620685 2.9284623 -1.8572474 -0.5516325 4.917198 5.721134 5.429604 2.085971 4.161569 1.6675372 -1.5771736 -1.9195411 -0.48797816 -1.4104853 -3.05061 -6.824275 -3.4773064 6.9070554 -0.51270425 0.98353237 7.1371183 7.8082056 0.9026867 4.35994 4.9535885 0.5681143 -3.1955655 1.883464 -3.101996 -6.111003 -3.285694 -0.6256373 -3.9491334 4.553498 4.477294 -2.3557966 0.86891836 1.5508946 1.4688991 -1.8919518 3.2622166 -2.7567985 1.6555156 -7.7125015 -0.72808844 -3.6384676 2.3483436 -4.0451474 7.0311747 4.8469996 6.0018306 -1.3761406 -1.9588528 2.3812153 4.98918 -0.7923144 -1.5587609 3.3845181 -0.59508604 10.29551 -4.8900266 -2.750139 -5.8650503 0.61365265 -0.74883914 0.9723632 3.5337558 -1.3744746 2.1356611 -4.7816205 2.0921423 -1.7004418 -1.8079689 -5.493953 -1.1769627 1.9068499 -1.2091912 1.0512533 0.28836313 0.14324704 5.7347884 -6.0030017 -6.193735 -8.121965 -4.468821 7.3313746 -4.6722574 3.3515787 5.944753 3.9891188 8.569048 5.7864594 -0.8226864 -9.634237 0.53755033 9.184072 -6.890929 12.935461 7.5961704 -0.50023353 3.3830955 8.359626 0.20763811 -10.620685 6.0713644 8.247356 1.4168093 -2.9347374 -4.3580594 9.299729 5.658699 -3.051706 -2.6940606 -0.09258638 7.6849747 8.816076 -9.3383875 -3.8220403 6.5571733 -11.167507 1.3742254 8.31255 -3.6410494 -15.168916 3.8340554 -2.2294302 -3.243165 5.3369226 3.8966265 5.3647237 -8.452706 -1.9625312 -2.690874 -9.186642 -6.2894664 4.676165 -4.841954 12.525472 4.898185 -1.9214637 -1.5944947 -1.2852306 -2.4709086 7.977936 -2.4863486 2.6493714 -4.5068235 5.409226 1.5917239 -6.142175 -4.0143433 5.862902 -1.3026077 -0.19392543 0.47183025 8.2579975 0.684876 -3.4917955 4.1093845 -0.7621221 0.46373147 9.808393 -0.6105889 -3.4524906 -4.857601 -2.89806 -2.6493614 -1.3314945 -0.9674324 2.1185105 -1.259046 3.9959762 -7.2450533 3.352595 5.90209 -0.8058036 2.1816022 1.4299026 -3.8573444 8.464892 2.8684154 -0.21469575 6.646788 4.005095 6.560031 2.532902 6.1381927 -0.9286607 4.631692 -1.5288553 -2.5533547 2.0653875 -13.783861 -7.387608 -0.4895956 -10.4095 1.023309 5.997736 -4.242704 0.8509012 -1.6517547 -2.235188 6.9239955 -0.5255263 -4.6450677 1.672227 1.4817754 2.3078208 0.4571006 3.145752 -0.057867527 0.21022153 -5.0746846 -1.2377791 -2.6913157 2.8000047 0.19575351 1.7824292 -2.0502563 -4.5743523 1.7895284 4.8972187 5.58004 7.854872 -0.69629717 -4.2543807 -1.3987081 3.5218866 -5.7194653 -1.0137658 -5.199858 -0.93606335 -3.0795777 -6.0964255 5.3307166 -3.0774112 1.4151883 -1.1145971 2.6910057 2.7675784 3.7413502 1.651396 -0.47057813 2.0524411 3.8512967 13.879866 -4.9384904 6.095608 1.7672505 1.5484664 -0.33652604 -4.7573314 -4.8395343 -1.4128053 7.1966186 7.3133845 -1.1934359 2.142744 -1.909575 3.3302107 -3.9818382 4.6738415 1.9440243 6.3416357 -7.2527637 0.330671 -7.207111 -0.5480614 3.2139688 -2.72593 2.1942363	Seliciclib is 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antiviral drug.
72551554	12.831144 28.583517 8.643631 -17.541037 7.0474257 -30.800266 -11.276694 19.96988 -8.920889 22.194736 32.24389 -24.829329 2.5242279 6.419735 6.472332 -15.670493 7.122624 9.977207 -45.72226 12.934124 -24.922571 -20.317165 -16.137165 -33.118435 -23.150492 18.77935 6.222646 32.518253 -16.061523 -22.074886 0.574955 -11.212668 -3.3570802 21.597595 36.04579 18.97225 -0.613745 37.04097 -3.1725035 15.094111 -12.716259 -17.479847 -6.823249 -9.623919 -31.000284 3.5908353 5.4963875 3.6129606 -7.482059 16.164856 34.819706 8.006464 24.447142 18.57228 23.90966 -17.21723 2.4927566 -1.116363 -7.646674 -17.838654 4.916949 -28.73872 8.281645 32.4582 6.3332157 0.23993406 8.629633 0.3197673 10.896294 -10.622639 4.192597 2.2371347 -24.130543 13.765419 -4.143917 7.200442 -19.931213 19.188103 11.268593 8.696408 -17.33352 -10.168071 2.5404494 22.39451 6.6784897 -3.8617718 14.1151905 9.38961 33.84993 -20.484028 0.25808734 7.0715837 18.394148 -2.289539 -9.588549 -1.6281792 13.429637 -0.75766486 10.703558 14.267992 17.8522 13.7291765 -18.61482 -2.7641764 -16.58683 6.5065145 1.2409265 1.7908449 15.517341 34.53018 -25.975508 1.5646241 -27.758127 -8.163517 15.619802 1.694425 -12.304576 10.373819 24.66792 27.631124 40.976765 0.56701434 -25.915985 0.3253599 23.560997 -50.629528 40.679703 36.262196 -6.8639045 34.060894 30.197401 -14.130132 -22.656847 22.308714 35.367115 -5.8693657 15.456845 1.5130547 44.035656 16.493853 -8.723061 -5.6570134 8.071846 23.555817 41.641285 -45.56558 -10.8329525 42.701458 -34.231754 1.6890774 16.138445 -1.2528855 -35.16286 5.6282 -12.460624 9.509751 20.369556 35.166077 44.34022 -12.681208 -27.809017 10.246194 -24.665047 -20.389574 24.474115 -8.115427 30.496002 27.708988 -22.693298 9.674806 8.714385 24.389511 8.848482 -3.3976247 0.022538587 -4.7864337 42.652405 14.53534 -14.9554615 -20.236166 2.2738562 3.996147 -13.561221 -3.3337173 23.256348 5.7026014 -8.26023 -4.381158 13.13077 13.618379 16.776917 31.321577 -0.44182277 -4.439283 -5.168862 11.87593 8.240477 5.2574983 7.0882316 2.5424657 -13.478281 -9.413607 15.255438 17.731607 9.115894 -8.386917 3.928352 -8.732116 16.006119 9.710941 -4.2564282 4.925674 11.9617605 -12.237032 1.7817781 5.449189 -7.24125 -0.9992979 23.98692 -8.395713 -8.914572 5.6192627 -17.13214 12.50654 -45.206055 -3.703849 -16.04126 -3.0082793 -8.724151 10.081241 3.1825888 15.979028 -9.931718 -14.928126 5.781182 1.8191154 35.913395 -7.053769 -12.589581 -9.388026 3.9804041 -4.8898587 3.464303 -11.942498 15.197304 8.293205 2.0610735 -7.792778 -10.238942 17.68601 26.337975 8.767525 4.0664244 4.069003 2.3165698 0.15108371 18.345219 -26.729622 -19.420656 -12.390083 4.6666117 -16.106678 -6.329577 -10.927978 13.285642 -2.4035723 12.737678 -5.9994993 23.895065 -10.390729 -9.486394 1.0856715 12.754809 2.8415022 19.360193 25.805279 -4.415653 -14.535807 14.805872 -5.3432074 -8.085766 -1.6936396 -15.008209 1.207113 26.436668 3.4237778 2.0374281 -12.282485 17.926579 6.659954 24.800781 4.374362 22.339231 -7.1945667 10.974204 -22.470224 3.929058 9.633949 8.863181 12.511832	(3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA.
91854027	-3.5500846 5.877705 1.5326327 -0.2101902 -0.12625764 -21.644974 1.9678258 -0.0063894093 10.746293 4.6525216 1.0492588 -5.160242 -8.726047 4.797921 5.7276473 -3.572437 3.9012504 -7.8583837 -21.370823 11.526236 -7.5739527 -14.055137 -9.237862 -6.0475764 -6.873537 0.80514574 2.4050472 6.2837873 -1.4764496 -4.305058 0.39836237 -1.1321275 2.891314 10.451296 13.506488 2.805371 -5.106824 9.653113 2.1828363 0.44499218 -9.252594 5.1254396 -0.084268585 2.1891823 -4.334871 -0.5581252 0.7472616 4.522122 -2.9799912 19.535522 6.650305 -1.053465 10.516667 3.7853248 12.594521 2.5161245 -5.656371 9.464212 -3.7848182 -3.2327328 5.7381463 -6.714891 1.0741744 5.1739798 -9.1019 1.6230805 5.168642 4.2495346 0.74056435 -5.0269413 2.3384366 3.4637055 -9.22897 2.4850833 -1.2643752 -8.190119 -17.287432 11.125487 2.208934 5.325644 -7.6611304 -8.375204 -4.996482 4.329444 5.2777133 -3.755081 4.070535 3.7687798 7.754445 -1.9810923 -1.2190042 -0.547033 -2.8944852 5.940773 -1.8441164 -4.0278463 10.211607 0.53478706 -0.90145046 -2.851692 5.854778 -0.91008985 -13.537481 0.0957038 8.25808 2.9444544 -4.1179385 -1.007365 1.5690637 4.4535136 -10.281356 4.9059787 3.232145 -2.2035158 11.73874 -8.389344 -2.3390918 7.092807 8.00246 10.221357 8.722346 3.0000226 -10.247535 -6.9118853 7.859389 -15.788581 16.632751 6.817263 -11.207171 7.6804266 0.9301445 3.562733 -10.950792 16.063005 18.287983 3.488593 6.0920005 -3.6506956 15.645586 12.159765 -7.9158497 -1.2109399 2.9074454 3.7510872 21.495043 -8.097537 -8.061574 14.666855 -10.115424 1.1799321 8.378713 1.0126779 -5.662265 1.4582491 1.1524448 5.2959146 17.16666 7.112073 17.54622 -3.7724273 -17.273 1.0482888 -9.145626 1.1163474 4.2351904 -3.6205294 25.853426 6.793977 -12.54236 -1.4158927 9.136967 10.642232 8.72681 -0.79026026 -3.1416895 1.0672995 14.3374605 14.151774 -3.7058625 -2.2092998 -8.509597 4.3326306 -10.657295 0.8282327 1.9200622 -1.0788007 1.6098847 -6.3085327 4.1568646 -0.26747635 8.295868 5.885268 5.029253 6.730904 0.46858227 4.2613196 5.2017975 1.7053039 1.2143149 0.8804814 -1.8999217 -4.143916 6.908053 13.725338 4.316332 0.9858601 -0.27170515 1.9832016 1.2182347 8.951922 0.3229897 -2.150531 -6.8826447 -2.7440596 -1.7638699 7.5744553 -2.780863 -2.2598312 3.3253744 -5.025356 -3.578997 -0.49991247 -4.0428987 9.23576 -3.8025277 -9.7116165 -7.687535 5.8810678 3.8870907 5.4243803 0.295398 5.4450717 1.518163 2.099831 -1.8313192 1.8398662 9.877632 -0.6397127 -13.963418 -5.7415304 -2.6857247 -1.1806312 -1.47283 -0.9481845 5.315738 1.1043986 4.1687727 -6.823762 -4.0827484 -3.0955346 3.7026956 4.0460687 -5.4942126 5.32768 3.4167147 6.9944944 1.3955597 -13.383872 -4.1472507 3.476451 -5.3149514 -6.180376 2.8046637 -0.30271557 0.35616887 -5.089259 5.877535 5.956716 8.639803 -0.8179491 0.7505236 -0.32182282 1.6590253 4.525763 14.644195 10.989996 -1.9208443 -6.7043233 7.0500975 4.6514473 -2.4108224 -2.123334 2.945088 2.224509 10.892852 -9.930517 -2.9634254 -3.0886226 12.438228 3.5432482 8.592163 -8.636304 16.727663 -2.9073813 2.102253 -14.638157 -2.8349323 -4.4463344 9.979113 3.8178024	Alpha-L-IdoA-(1->3)-D-Galp4S is an oligosaccharide sulfate consisting of alpha-L-pyranuronosyl and 2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an oligosaccharide sulfate, an amino disaccharide and a member of acetamides.
25200835	-0.3077466 1.5185416 1.0427773 -6.7794013 -2.2760646 -6.7588773 -1.0281601 3.4995563 -1.6381726 0.9445855 4.263376 -5.4629145 -0.26560664 3.684604 1.8850827 -2.7294016 0.5623989 -0.30738944 -7.177706 4.2063427 -6.1788554 -7.380639 -4.199335 -4.8731556 0.42252666 2.0117083 1.3156805 2.9316182 -0.84254485 -2.2692523 0.042142466 -3.656636 1.7597895 0.17291865 0.49292833 3.003779 0.08203759 1.8519458 0.14117607 3.8923278 -3.425893 -3.8177745 -1.4943318 -3.1414864 2.5373974 2.182513 4.2221565 -2.1522167 -2.9657917 4.246637 5.9806995 1.638277 1.9588166 6.0845933 1.3845674 1.5792781 0.50235635 -0.72333115 -2.460487 -0.18569292 -0.4866806 -2.235279 -0.6969228 -0.67600995 -1.0313672 3.2331932 3.1389928 -0.43159288 -1.4900371 2.8465738 3.1290505 -0.2650441 -4.0606275 -2.3656068 -5.4271083 -2.599345 -1.5624142 1.0707757 4.894958 3.7905045 -2.8542762 -2.4278755 -1.3304932 -1.7337945 3.3734846 -1.5311742 1.4053084 3.002981 3.9761972 1.3299208 -1.2976664 -1.0655892 -2.4894006 -0.2707126 -0.7664902 3.4691048 2.122185 0.9595578 -4.6497245 2.2041907 4.694893 -3.1827693 -5.3950915 -4.0309563 -0.40012994 -2.0390785 -0.35583526 0.50326127 1.3437704 0.25975406 -1.8780984 -1.8031001 -2.129411 1.8515838 3.623342 -1.7240077 2.3642216 0.39606893 2.812132 4.0703726 4.3897805 -2.211582 -4.1878695 -0.39652583 3.0680816 -3.2716784 2.9283721 5.0519986 -1.4566692 -1.3907667 5.7748666 0.6301125 -7.468741 3.3203053 7.3519025 4.5014215 -0.4747703 -4.7664795 6.8940783 1.5691237 -2.4011798 -0.8807363 -2.050479 3.3782654 7.4251065 -8.443674 0.5714067 2.148174 -1.9282341 0.7574656 2.719602 -1.1839379 -8.55759 -0.2467232 -1.004914 0.122906215 7.243548 1.2268182 -1.8493251 -1.062129 -2.452744 1.4347973 -1.5826447 -3.7884707 5.1971645 -5.4597692 6.959016 1.6603163 -1.3010007 -0.12747976 -0.19007078 2.9906971 4.458028 -3.3107157 0.18921988 -1.740684 6.189537 2.0204663 -3.905955 -2.7612927 4.4730053 -0.8096305 -4.72609 -0.21548258 1.7331337 -1.7814409 -3.6908152 5.8235135 1.1564095 1.7093467 3.7053874 2.6009977 0.1027585 -0.38234612 -5.486371 -1.7347022 0.12424885 -0.37269792 -0.6945536 -2.152544 -1.9928808 -6.086967 2.016775 1.6168975 -2.0066242 -1.7579021 -0.16044788 0.6812316 2.1604319 2.4947999 -0.6782125 3.7606971 1.1638426 4.0126896 3.2605984 -0.9402001 -4.6521235 2.2383814 0.62695247 0.22688957 2.0208006 -0.73546463 -4.633033 2.7528636 -5.574697 -1.1470591 5.243576 -1.8009832 0.33851337 -2.2210152 1.409691 6.0468273 0.07736862 -2.0659974 1.3330299 -1.6851461 -0.5852919 -0.3392738 0.07248074 1.263986 2.0560985 -2.544597 -3.033535 -1.2558601 5.424746 -1.0749394 1.7859373 1.3005936 -3.2779205 1.4916861 0.99327546 5.39815 2.7927918 2.184888 -5.623316 -2.1256328 3.3787622 -5.096263 5.2175646 -2.719658 0.00051200204 -4.5160527 2.6228178 0.42180532 -2.4073672 1.965683 2.3327222 1.8201169 3.587644 -0.12720254 3.5161529 -0.019941553 1.3105707 6.641951 7.7568774 -1.6092812 2.3640454 1.1375389 -1.1110979 -0.050747395 -4.824314 -2.617244 -6.41485 2.8425164 6.7085805 -2.3312206 2.4722788 1.2358412 3.8139858 0.35126334 5.3749537 -0.46913686 3.9765675 -4.3967266 0.66425776 -3.9433131 0.3627409 1.2896671 5.011291 2.244749	3-(4-hydroxy-3,5-diiodophenyl)lactate is the conjugate base of 3-(4-hydroxy-3,5-diiodophenyl)lactic acid; major species at pH 7.3. It derives from a lactate. It is a conjugate base of a 3-(4-hydroxy-3,5-diiodophenyl)lactic acid.
25321064	3.770642 7.0626135 1.7225289 -6.1728973 -2.6736453 -5.654978 -5.812657 1.6492645 -9.091159 6.9605327 11.409444 -6.48662 3.710117 0.940468 0.7273736 -4.027746 3.8997235 4.895145 -9.923526 2.3418365 -2.2270584 -2.2362168 0.008737847 -9.354916 -4.9442344 5.127189 2.7108834 11.011688 -4.602686 -6.206728 -0.7060527 -6.857072 -4.215661 4.8293285 12.675543 6.892176 -0.039937243 9.045228 -0.82903683 6.444743 1.3408117 -9.116453 -1.821539 -1.3933135 -8.34829 3.3931653 -0.6038399 1.8337433 -3.1367898 4.708954 8.236344 5.348705 7.4355636 6.2910137 2.6851873 -5.082831 -0.24051273 0.8907452 -0.24140878 -4.1942725 0.7938371 -9.760509 -0.26853073 11.7091055 3.175283 0.9762864 2.8749514 -0.9883489 4.5175714 -8.90088 4.1827216 -0.6134228 -4.818426 0.9952216 -2.4583938 3.4410272 -2.915273 7.56149 4.284626 2.637999 -4.3360763 0.1349152 2.5478563 9.494274 2.4411356 -1.7589295 -0.9402829 0.9392055 9.741649 -6.9387364 1.481095 3.3396878 6.7379117 -2.909683 -2.413712 0.03054306 -1.0289577 1.1321652 1.0418622 3.263096 4.2457 0.91332257 -5.8435297 -2.5816944 -7.2903433 5.0596776 -1.4211531 1.1887095 4.2031536 6.7924595 -4.892177 0.21442658 -11.351819 -4.284092 -0.5841894 2.0337696 -6.528199 7.1278977 6.45994 8.725491 13.619151 0.29321975 2.7673516 0.7555182 7.862902 -16.639828 8.382164 13.210002 -5.3525715 8.987612 10.369982 -7.3809395 -4.865059 2.4507327 7.5738235 -4.568065 2.9567566 -0.37986982 11.895951 3.1535785 -3.4283123 -0.26831853 2.26572 5.274293 8.366956 -14.741515 -2.6510768 8.592722 -6.893402 -0.43273702 -1.6191536 -1.8365397 -10.872548 1.8794254 -1.6293957 1.0671045 1.1274282 7.953257 13.019654 -2.932489 -11.083963 5.7649884 -0.9896411 -5.7963557 8.838241 -0.09695845 2.6431255 9.167602 -4.0749903 5.7131996 -0.101602405 7.117713 -0.46356156 3.2636688 -0.55346394 1.8530021 10.967234 3.6929464 -6.2494836 -6.9325037 1.438575 2.6341944 -4.839641 0.57783914 7.234205 1.8413955 -4.5036583 -0.6108823 4.653767 7.4691086 2.1485069 11.313242 -0.032106683 -1.3957207 1.7638817 5.365033 6.3367314 4.2016277 4.8359585 2.0168715 -0.7390646 1.6895429 2.9075608 0.9688759 3.4899888 -5.2872224 0.9366543 -4.1436734 3.3929806 -1.2732809 -3.3462698 2.4445627 6.094073 -8.688497 3.7697387 -4.0687327 0.23039994 -7.51443 5.5295033 -4.315467 -3.5169141 8.828743 -5.550659 4.1954107 -16.62876 4.3564367 -6.958387 -0.7195405 -5.1110697 5.112874 4.4004183 1.8306427 -1.1715095 -5.714843 4.460872 -0.21286377 10.495733 -3.4253354 -7.248716 -5.627151 -1.8434732 -0.7725717 1.9059156 -2.8224602 1.6182761 4.2124357 -2.6078632 0.80197215 -4.6676407 11.287141 9.158304 1.9750797 -1.3058599 2.6994364 3.1896496 -5.222155 9.992111 -2.716477 -7.844908 -5.0501256 5.170568 -4.8197136 -2.9128122 -3.6827729 2.567397 2.9930506 6.07196 -3.7904527 9.000671 -2.8426778 -4.1910806 -1.9575975 0.29373723 2.7046487 -0.57409 11.618882 0.27621722 1.3795456 6.571845 -4.8256187 -7.324972 6.151423 -3.3313348 1.6371331 8.007115 7.1303854 1.2505678 -4.770109 6.5388865 6.420734 5.8079023 2.3702831 5.395389 -2.286402 3.1239662 -2.8217535 2.0916548 1.4985001 1.1386359 2.2965915	18(R)-HETE(1-) is a 18-HETE(1-) that is the conjugate base of 18(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 18(R)-HETE.
134160284	-8.636904 26.84013 6.631635 -7.7688594 0.6344596 -62.417976 0.247666 0.8240688 29.999243 17.584364 5.402457 -16.979181 -30.84521 15.380592 13.698296 -10.585927 19.48994 -23.49211 -83.35139 38.1189 -23.773972 -57.767483 -43.82493 -24.480371 -31.344606 16.781307 7.9475603 32.051632 0.2484777 -27.00445 13.028107 -15.3283 8.326793 37.54869 60.21334 3.881783 -21.89587 46.19985 -0.07719446 3.2176285 -35.947155 13.342548 2.5605354 1.6272429 -19.528978 -10.987795 -4.7113037 20.867817 -9.004443 69.52716 29.808277 -12.040367 36.32606 10.617008 50.525513 3.3658462 -9.111148 37.023117 -10.784542 -9.494443 14.657543 -33.39451 5.7234306 39.198475 -21.086285 -0.526183 22.58545 14.7061825 2.4562802 -21.356937 -0.6968974 14.536079 -43.0263 14.048473 -0.82548845 -17.926544 -55.385887 39.51199 1.0333879 15.684028 -48.307243 -21.443455 -13.476011 18.641603 22.957222 -18.137968 23.37769 8.608734 39.352806 -13.479349 -4.8554497 4.4621396 -1.2835786 15.4188595 -14.273351 -11.79472 24.163696 1.0979724 1.9396664 -7.4300866 38.88582 -3.2853458 -43.7487 -4.4877295 26.25394 17.01832 -7.8803287 -0.419084 1.797459 29.496805 -26.338768 20.169165 0.8582091 -3.577851 52.213757 -31.755869 -15.265781 20.34251 39.695297 33.14385 28.893406 18.231293 -40.86688 -12.879701 29.943453 -74.74502 65.70646 33.61267 -41.453392 30.190542 7.3790035 10.998487 -49.713554 62.017887 74.784676 10.173964 13.732764 -4.7925987 63.539 44.430145 -23.73718 -4.142559 9.333931 23.20263 71.25435 -39.760006 -27.232288 63.542786 -45.42525 3.2938933 21.48289 15.235468 -29.935312 16.482622 -0.96923375 18.382751 62.358303 40.426224 69.1873 -18.499575 -67.12409 -0.08381486 -33.12606 -8.55977 20.000313 -8.311847 92.300865 34.62364 -42.840317 2.9835954 26.693216 38.47424 25.198612 -7.656177 -14.7932205 -3.1104226 55.871742 48.378674 -22.761253 -20.133156 -34.397934 4.6424303 -39.470192 2.6557813 12.379922 0.17304511 1.1743599 -21.8039 23.00316 4.822261 27.936537 23.943474 7.3856926 18.000498 3.6175184 19.670008 10.9349785 7.3030634 17.519608 5.9760165 -7.7303624 -5.6051974 20.424688 52.748917 17.996931 -9.655645 -1.0533278 -0.81818056 -1.8662074 21.198074 3.8173494 -13.756529 -20.075493 -23.239717 -10.4521475 29.924084 -9.488603 -3.379169 20.283087 -13.783606 -4.4629116 2.093717 -10.854814 34.98542 -34.09552 -26.920956 -36.023853 13.644675 4.2634263 28.124414 -2.0969307 12.021383 2.7809513 -1.5969747 -0.7530378 6.989725 39.777813 1.4068885 -50.89312 -24.40902 -2.9452467 -4.979974 -2.622982 -11.915584 28.542992 2.167481 10.474824 -25.781876 -16.134 -8.243944 22.490845 10.419266 -17.353994 24.129688 15.824078 24.27345 11.419039 -52.905914 -20.204393 9.878138 -22.256641 -22.683958 4.0721254 -10.477849 13.023283 -16.97525 23.71302 14.693886 42.82952 -12.744505 -0.68895185 -3.5230298 6.956237 9.002133 54.34117 46.37481 -9.039419 -21.90786 20.58463 18.781889 -8.471391 -9.754661 10.580711 8.224577 35.555435 -26.493431 -26.10107 -8.375782 44.07598 11.116692 30.367756 -24.766275 64.80885 -10.944341 13.18544 -61.427353 -6.2023945 -16.49124 28.687515 16.908907	6,6'-dithiobis{1-[2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-[beta-D-galactofuranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactosyl-(1->3)-4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy]hexane} is an oligosaccharide derivative consisting of two [2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-[beta-D-galactofuranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactosyl-(1->3)-4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy branched tetrasaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.
7058138	1.2828481 4.755065 0.6074584 -3.2877436 -0.17964837 -6.585978 -3.8150837 3.5197852 -1.0963141 2.6144166 5.560069 -5.0761137 0.50120914 2.296754 0.94849 -2.3256052 -0.52300185 -0.2507159 -4.1933455 2.0845041 -5.6039386 -4.808957 -1.205271 -5.0634956 -1.4354923 0.8810574 0.33718592 3.642914 -1.9660966 -3.7262244 -3.4204621 -3.51854 2.3289752 1.6443324 0.016609803 4.125354 -0.07927458 3.9931576 0.42306703 4.500452 -2.932525 -2.0353594 0.795663 -1.7101461 -0.43176612 1.4893762 4.6607823 -2.4837239 -2.8229492 0.56196547 5.4514337 -0.48434654 2.9155943 4.8457475 1.2699885 -0.9533243 -0.1284045 -3.277076 -3.5134609 0.96264595 0.5920886 -0.6979256 -1.5063465 -1.4625897 0.3480971 1.9637934 2.3609233 1.7395666 0.14625457 0.5202606 1.7119739 -1.1939507 -0.46094894 -0.028821498 -2.881271 -3.1345506 -1.7528938 1.9511248 5.4700127 1.7079179 0.54838103 -6.171831 -1.2639362 -0.66109884 1.5617743 -1.8369713 -1.2013825 2.6588826 1.5853364 0.3794397 -0.9782494 -0.33770883 -1.1137753 -0.054900605 -1.4803032 1.503715 2.786265 -1.9835008 -3.3006053 0.28964126 -0.12170482 -1.7973025 -3.4392607 -2.4641764 -1.3886495 -0.9598124 0.81176984 -3.616139 3.3005602 0.63266766 -4.295967 -0.8201006 -2.1693382 -0.3569538 3.0350869 -1.2785271 0.18610764 -1.526128 1.7042404 3.625822 4.4975514 -1.5733199 -4.228099 -4.4858093 4.0851703 -3.0601141 2.9325395 4.8561835 -0.020590842 0.3548831 1.294165 -2.4592466 -4.33846 1.5498497 2.3940706 3.5755532 0.9891793 -5.5909476 5.4056377 1.6933322 0.6623021 -0.60224175 -1.6750498 3.9256923 6.5896106 -3.8227088 -0.18117078 4.2507052 -1.4690579 0.66960067 4.167765 -1.9205002 -6.1266685 -2.4278374 -0.28258532 0.7176094 4.145659 0.86659503 0.11593027 -0.78944135 -3.7503717 0.7615857 -2.4431896 -1.5345081 3.6995258 -4.0213795 5.1664534 2.5516682 -4.272201 -2.069525 1.4666462 1.3679205 4.330781 -2.5719585 2.8732877 -1.449295 6.0682387 2.2503405 -1.548027 -0.21387435 4.124902 -0.6597288 -4.770624 -1.479156 0.5732688 0.323625 -4.752387 3.331623 0.035138145 0.7164148 4.85478 2.6522121 -0.60322684 -0.52025104 -7.0556717 -0.29070795 2.1877077 -0.12147716 -1.2957585 -2.0217888 -4.2011576 -4.972086 2.0390012 3.2254786 -0.48306185 -0.5049076 1.7893986 -0.7534248 3.5774126 3.9761968 -2.669927 3.5008106 0.34877664 1.0411782 3.1424582 -2.07323 -2.5779946 -0.38630694 0.048201986 -0.7544924 1.1306428 -3.3062024 -4.3079205 -0.3350288 -3.535357 -0.7832639 7.816977 -3.4631646 -0.011039332 -4.4318104 0.5644362 5.693291 0.8391796 -0.5896992 0.5237343 -0.14767393 -1.3613043 0.120418474 2.3555994 1.2592226 2.8980138 -3.6486857 -3.193879 0.5293343 2.0471566 -2.649078 3.8247185 2.0840185 -3.0954673 1.5750594 1.6294324 4.4090385 2.7353044 -1.0322558 -4.622545 -1.9002686 4.0284996 -3.45675 1.0315473 -6.2000647 2.6841407 -3.717807 0.01858297 2.1036086 -3.9537156 0.12822583 -0.8988552 1.1091137 2.2041738 1.9239329 1.1231711 1.3974292 4.8003683 7.8742976 7.2588353 -2.310676 4.88967 1.446377 -0.2277118 -0.82901156 -5.3513455 -3.7092004 -3.582465 1.9668653 4.442329 -2.5716681 2.4391668 -0.46510836 2.5571313 -0.4324626 6.483039 2.1690335 2.922946 -3.2258687 3.2661295 -1.8237022 0.5008037 0.36021343 3.2693515 2.5388007	(3-nitro-4-oxidophenyl)acetate is the dianion obtained by deprotonation of the phenol and carboxy functions of (4-hydroxy-3-nitrophenyl)acetic acid. It is a monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a (4-hydroxy-3-nitrophenyl)acetate.
5289487	1.3081586 2.1501775 0.91105694 -0.8000856 -0.3411087 -4.778942 -1.394581 0.39603674 1.4816368 2.802389 1.5591428 -1.6021807 -3.1885276 2.4252982 0.81518626 1.6930808 1.5363854 -1.0481085 -5.4150944 3.4407477 -4.0147877 -4.115723 -3.9773672 -1.2036741 -2.270655 2.2151315 0.7217994 2.843822 1.0372338 -0.80872047 0.9569002 -0.86931425 0.33316422 3.364115 6.4917917 -0.9349823 -1.6126589 2.2608652 -0.34947717 -1.3865726 -4.305211 -1.4825153 0.7560121 1.191575 -0.60391843 0.6593329 1.2296855 1.1500747 -0.8041099 5.6532893 3.3364198 -3.235886 4.0112886 -0.51811445 3.486471 -0.28145164 -1.8287053 2.4792063 -2.5066547 0.02917796 2.1846905 -1.4488602 -0.29922125 3.770837 -2.427995 -1.5244188 0.0074903816 1.8431156 -0.23122086 -2.5012815 -0.67081386 1.9675595 -2.8909543 0.13212664 0.41023976 -1.8888904 -4.7212014 3.3304117 0.7919341 1.6028072 -3.2529554 -2.7913706 -0.18383354 2.236596 0.8522624 -2.906767 3.7862606 -0.7904138 2.8492463 -0.41214526 1.33894 0.47801682 -0.9296013 0.21341993 -2.8056948 0.16813803 0.60884833 0.1598706 -0.11163004 -3.6421916 2.3237936 -0.7646624 -4.0982895 -0.8427677 5.7513337 0.6177497 -1.3821771 -0.8389559 -0.7420941 1.6644329 -3.1743536 -0.26890683 2.8039105 1.0571244 6.352194 -4.191422 -0.072968505 0.8581668 4.7485366 1.0744758 3.329549 0.2882293 -4.8940797 -0.92756426 2.2225122 -5.1687245 5.1296616 1.7690039 -4.098197 1.1143961 0.65533954 2.6154363 -4.4252048 3.4156861 5.42674 0.9252577 3.7570095 -1.1263928 3.1534293 3.9770274 -1.2393107 -0.32905105 1.6566755 1.8560297 4.224184 0.90942174 -1.5504946 5.1930466 -3.5675194 1.2412925 2.6492078 2.9352942 -3.9109583 -1.5520488 0.46756345 0.7780583 6.686359 2.1862793 3.4500275 -1.2464143 -5.4833245 -0.18382117 -2.812475 0.32095504 -0.4673414 -2.4445717 6.2175574 2.356045 -4.758711 -0.08204514 1.261044 2.509563 1.4253745 -1.2262409 0.10322376 0.10837138 2.5699246 3.6032927 0.84955895 0.44307378 -1.946229 1.3615488 -2.027132 0.16037938 0.28899384 -2.7390113 1.070177 -3.6074352 1.888113 0.69569784 2.005552 3.4038444 0.030120797 0.80581516 -2.105334 3.4613178 0.003215611 0.15521717 1.2836124 2.763266 0.72083926 0.47700053 2.4266546 2.688333 2.3300834 0.8635925 0.19160993 -0.06380613 0.08303746 3.1199296 1.5339781 -0.12987074 -2.6637669 -0.43056452 -1.3232135 2.1584008 0.60835737 -0.46045375 -0.28850475 -2.5796878 0.21492279 -1.3397853 0.81527454 2.2138448 -0.61884165 -4.218747 -4.2162194 -0.54189825 -0.48770148 1.2761854 0.3028961 -0.48948464 0.9838075 2.6842859 0.31752974 0.22931996 2.9514139 0.26101863 -1.0253167 -0.5998995 -1.0610074 -1.6476759 -1.3909891 0.41664702 0.91701066 -0.64407504 -1.9283689 0.11508356 -1.905578 -1.5760444 1.8079559 0.27926132 -1.0424259 2.6326177 3.1236334 2.8965514 0.51110756 -6.9343605 0.28433833 2.234095 -2.0076587 0.034677476 -0.2802362 -0.95537496 -0.20863524 -0.98125905 2.0869565 0.4572653 3.8012702 1.563772 -0.6699649 0.5886694 -0.25248563 -1.2287831 4.5687346 1.2655963 0.98591363 -3.2252645 -0.21599758 0.22265685 0.79239994 -2.1491976 0.018701538 0.09041865 2.130851 -5.2059145 -3.3357902 -1.3383365 3.2608366 1.3215692 -0.40747207 -3.636638 5.471588 -1.0117475 -0.82615554 -6.1364903 -0.217683 -1.9470518 2.2559016 1.319242	(1S,2S,3R,5S)-3,5-diammoniocyclohexane-1,2-diol is an organic cation obtained by protonation of the amino groups of (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol.
135449516	2.3927917 15.857375 3.2636602 -0.028787076 4.078596 -23.916613 -1.102454 8.409557 14.752045 5.361153 5.875322 -12.113837 -8.505002 15.254643 4.9616737 -5.0438704 4.4630237 -4.464527 -29.85407 12.337238 -12.260791 -15.718698 -16.284267 -6.2835546 -13.619471 2.4300802 -1.4647552 9.165776 -0.13880244 -9.685833 1.3540171 -0.081864625 4.4364223 10.097783 20.858742 1.7228544 -0.67029935 10.750815 2.2294111 -3.731618 -11.292984 3.6192904 -3.6995034 -4.1775556 -8.594612 1.7581943 3.626059 4.1134715 0.029115558 11.618154 14.491435 -4.9459724 9.79354 5.2181115 15.141544 -4.293175 -2.8533335 0.33617294 -9.386868 -5.705633 3.6421614 -6.359295 4.2890754 6.1640406 -6.2421823 0.19737376 3.9852676 5.3056126 1.4158858 -4.558732 2.063701 4.906324 -13.871259 3.4753869 -0.68595225 -1.9599849 -16.983433 13.00854 2.5318298 4.5957494 -5.958431 -11.031793 -1.728099 4.074295 0.02221211 -0.28323248 13.989806 6.019977 9.018881 -7.8784795 -2.8474245 -2.401124 2.2759566 -0.09911023 -5.96945 -1.5772233 11.51402 0.67190903 2.2512832 -1.8697331 7.5930834 2.4041965 -15.676765 -0.0344109 7.5480633 -0.22877494 4.5859165 0.34897855 3.9587104 10.205939 -11.524192 0.55973756 -0.20539972 -3.5241706 19.63146 -5.2450776 -2.389479 0.55385023 15.0406 9.544372 15.395771 -0.4877015 -23.266327 -2.348998 9.402639 -19.320923 22.980501 10.443941 -7.0675735 13.941046 3.9967675 3.7120023 -15.79043 15.546491 27.358864 4.438579 11.222808 -1.8373975 18.51543 16.97716 -2.077184 -4.033727 3.9185197 9.108908 24.888506 -7.3126726 -6.0832863 22.548592 -17.455765 1.9184464 14.373301 4.476387 -21.864311 -0.45168024 -1.9806168 6.004811 20.552317 13.411497 17.120972 -8.33914 -11.978947 1.3747159 -17.638046 -4.3417764 6.9112554 -10.457144 30.776123 8.060066 -11.089916 -1.9621966 7.836715 7.8152733 12.0332 -8.197311 -0.155554 -2.0277596 14.516912 7.222429 6.278362 2.9742305 -8.3145075 1.6042601 -6.543065 -4.3231864 6.8100533 -6.0440264 2.5522203 -6.182921 2.2565908 -5.7935224 12.662841 6.9164395 1.5285097 2.2710917 -6.0051947 6.8669896 0.6562245 -4.3298674 -3.4801822 -0.36844695 -1.7143062 -6.876845 8.582303 15.0992985 7.67476 4.501423 -0.54184353 -4.2219763 7.359284 11.383708 3.6651773 1.8551719 -5.749339 5.0756073 -3.9663823 9.481 1.4173698 5.881029 6.3059587 -5.500835 -3.8980343 -14.204078 -4.1554723 5.8517947 -7.4966097 -13.425698 -6.546556 -5.3423443 5.8092027 -2.775213 -1.583904 7.1108727 1.5665435 0.9482416 -2.889079 -0.13107099 15.072703 -2.2322793 -6.2501106 -5.357126 0.68385834 -7.480228 -5.0448422 -3.6300762 10.438562 0.47202307 2.6808388 -5.8587627 -0.3047906 -2.639807 7.1054754 5.401963 0.46887296 4.105897 4.9347324 12.040903 -1.3255013 -18.786497 -6.673993 -0.25714964 -6.0059967 -5.2584987 0.33172938 1.9352825 2.5557754 -4.5534987 5.008938 3.5939872 5.7464786 -1.0723219 1.3418523 6.128495 5.718617 -3.4988022 19.14946 11.363473 3.744208 -11.049299 3.6565888 5.3370495 5.072875 -8.812726 -3.6844907 -0.6796171 9.52618 -11.459031 -4.0856247 -8.163226 8.197014 -2.0360982 4.779052 -3.5535216 16.677542 -5.4585176 4.411065 -12.114152 -5.347392 0.68728834 4.0382714 5.911338	GDP-beta-L-galactose(2-) is a GDP-L-galactose(2-) having beta-configuration at the anomeric centre of the L-galactose fragment. It is a conjugate base of a GDP-beta-L-galactose.
145864723	-2.3643646 2.039484 -2.1455324 -2.796608 -0.94095606 -6.0223927 -5.229332 3.577999 1.3018651 1.0085139 6.7004213 -8.240263 -0.21819559 11.323629 6.548411 -1.5629908 5.7310915 -0.7388608 -11.591195 3.364346 -4.0738306 -6.0950084 1.0870432 -3.9733648 1.9495529 -0.27241173 -1.1857476 6.569573 -2.986502 -3.4976506 -1.0583797 -1.4093891 4.65073 3.7753272 0.9956158 4.2582736 -0.2273725 1.9730878 1.4064271 -0.8252336 -0.82985616 0.12736452 -1.5437001 -7.360836 3.4254572 0.124036506 8.148909 -3.4993026 2.0654747 6.62865 5.4511375 -1.3110802 2.4417667 4.722404 -1.1977452 1.6534885 -6.4454436 -4.736017 -3.1198158 -0.7307308 -2.2037547 -2.2811441 -2.141172 -0.75162184 -1.5043395 -0.85301805 1.9118615 4.1864257 -1.2534498 3.525872 4.340742 -1.9606907 -0.8637698 -0.6719864 -3.5959003 -4.237538 -5.874333 9.046718 8.776114 7.1977625 1.3651929 -4.3113003 0.5191474 0.07423426 1.1040702 -0.4381236 -1.1289054 -1.4306056 7.9306083 -4.2287774 -1.6849396 -4.862432 -1.0512756 -1.0592659 1.7710751 2.021364 2.1670346 1.2354246 -4.390479 1.3767368 -1.3310719 -8.146294 -6.674286 -0.85610193 4.1500163 0.3303895 0.26790524 -3.6832302 3.0254974 -2.6936955 -4.882261 -0.02057439 -1.260117 -0.5726725 7.590282 -3.2773876 0.37431017 -2.6740708 3.2863472 7.608063 4.9939623 -0.24683096 -5.01897 -3.6302938 6.5275965 -5.802998 4.5058994 4.990844 -4.348935 1.6442045 2.0854611 1.597257 -7.3710375 -0.1360259 10.25828 6.0000143 -1.2103034 -4.5258164 3.8967268 9.041508 -3.3417368 -3.6241481 -3.3270452 5.0360866 9.242587 -4.970128 -1.2345498 0.9494512 -5.4252396 -1.0167345 7.142816 -2.4470396 -14.260629 1.8469259 -3.6510017 1.4950118 5.5290303 1.173319 -1.8179165 -6.748674 -1.5336812 0.757182 -1.7407465 -3.2628946 9.605223 -3.7355425 8.152685 3.7815304 -2.1369417 -3.9393935 -0.38148922 2.0799806 5.605269 -3.1891074 1.2471808 -0.71252507 4.2264547 1.4407554 -1.953099 3.573947 3.914483 -2.1009274 -8.39831 -3.151886 1.8873342 -2.5418553 -5.6302967 4.5227947 -0.08925025 1.5692376 4.468972 -0.43971038 0.071914114 1.6011506 -6.866145 -1.75168 2.3021586 -3.0358908 -2.6326702 -2.6557002 1.2955198 -7.299581 1.1549169 2.893255 -2.5020247 0.32353544 -0.6610538 -3.309842 4.3259997 2.1710043 -2.4158201 6.184201 -0.40264332 0.72901726 3.5901222 0.12750116 0.036144435 5.332755 -2.1146636 -2.826873 1.075052 -7.564621 -5.142013 -2.4638188 -4.378484 -1.6306754 8.017007 -4.0810947 2.6138072 -6.9516253 4.0641713 8.806297 3.1939816 -1.8242245 -3.8323464 -1.571638 -2.0695198 1.4494966 1.7481226 -2.3849058 1.17097 -6.6163583 -5.5690827 0.11737011 2.3855457 -1.426919 4.2165785 0.94952035 -2.4630852 1.0732119 1.5635651 5.1405106 4.177399 0.22710598 -4.0197887 -1.1764417 2.387082 -4.23188 2.0611665 -7.2804623 1.287623 -5.0266657 -3.8530552 5.4386854 -7.4056897 1.354908 -1.3035451 0.03645152 0.5435002 5.1532393 4.6230907 -3.0400703 -0.0116873905 10.784661 8.371494 -1.5494533 5.421396 5.163948 2.6374762 -1.5499561 -8.320289 -5.9475355 -4.3635426 6.052621 5.8397517 -5.4935546 1.9867084 0.04619232 7.06704 2.3376307 0.42694068 1.1125362 6.255003 -2.571348 2.4041722 -3.5903597 2.0613797 -1.1075662 2.1345837 2.8196924	Norrubrofusarin(1-) is a phenolate anion obtained by deprotonation of the 5-hydroxy group of norrubrofusarin. It is the major microspecies at pH 7.3. It is a conjugate base of a norrubrofusarin.
384679	-4.02594 4.0610633 0.9259515 -2.6102438 0.6605482 -8.501717 -6.037104 0.27033722 -1.4850454 3.6146271 7.727956 -10.197452 -0.31404442 12.543277 6.9065356 -0.2235377 4.7485995 0.4266478 -12.505754 6.66786 -3.807952 -4.787868 -0.5443251 -8.354779 -1.5773624 2.7631729 -0.27455527 11.445617 -2.2420955 -2.292668 3.098781 -3.4197369 4.08385 5.551477 3.1269405 3.5026917 -0.3095684 5.1310177 -0.28745174 -1.7801372 -3.3046856 1.2969859 -0.18417561 -6.5361714 2.1808374 -6.750351 6.625113 -4.5110416 3.1359308 8.17453 5.611811 -2.0797212 5.3588805 3.2131839 1.2401536 1.1940112 -5.170557 -2.265872 -3.5302372 -2.891658 -4.4860983 -3.6094599 -3.6729722 6.277666 1.9720321 -4.6164474 1.7162275 1.4812579 1.013104 1.3617196 1.5492364 0.1376695 -1.3673078 2.6715093 -1.3734645 -4.0932236 -8.179604 12.449541 7.0486803 5.689496 0.22449319 -4.357207 -0.06031406 -0.7539914 2.4899845 -1.4568985 -0.7530489 -3.4522653 12.445688 -4.065516 -1.7313453 -3.6660516 1.6927187 -1.2444054 2.3105607 0.9738314 2.5205765 2.3048208 -2.0650418 -0.36349612 1.788455 -6.5075035 -8.743845 -2.1645994 3.7945712 4.14277 0.8100184 -5.453441 4.254031 2.4607182 -4.8924723 -0.9824272 -4.857173 -3.0277803 8.993911 -5.099639 1.1796546 -0.2545539 2.5355883 6.731058 6.9826565 1.818999 -6.2912 -0.80705607 8.475592 -11.922306 8.137848 6.3132834 -5.56123 4.069776 3.6298041 0.5076085 -9.045284 2.7788339 11.719244 6.261825 -0.08559421 -1.623621 7.3946877 8.184318 -7.132129 -0.4672695 -0.6114068 3.91197 11.71469 -10.163361 -3.0636978 3.1239984 -8.83067 4.521673 8.711492 -2.4997606 -14.45508 3.055644 -3.470395 5.0757036 9.047899 2.667547 5.5481663 -7.906921 -8.157809 0.57774585 -3.0094802 -4.218394 9.321044 -1.8679847 12.203374 6.917686 -4.7112966 -2.492092 1.593191 3.5747278 6.575568 -2.3081048 1.4646739 -2.70982 5.599292 5.160162 -6.398858 -0.005188927 3.0047987 -0.6932539 -8.824748 -3.9258227 5.3048124 -2.776242 -3.8006017 1.4906543 1.5006682 2.408761 3.065852 -0.19295135 0.83385694 1.4537104 -4.814695 1.5132699 2.9419446 -2.3233128 1.4137044 0.29668224 2.5336952 -6.256006 4.045024 5.943443 1.1966039 -1.6976694 -3.252465 -1.6082261 3.9215357 3.7844977 -2.364428 4.621148 0.69459134 -5.419674 2.2469049 1.4523293 -2.2610664 4.1080155 1.8030132 -4.4720016 3.9120197 -8.072636 -6.3145175 2.1188946 -8.248129 -3.4851997 4.3329506 -1.0053862 0.057435747 -3.5264435 4.760545 8.706103 0.9870113 -2.8808637 -2.8605254 0.5395721 0.3180082 1.3286556 -2.2735882 -1.8151586 -0.19345042 -6.3780518 -3.499501 -0.77542377 3.2997115 -0.7103772 2.8487537 -1.2759749 -3.0622609 1.5636337 2.681601 7.0260677 3.5362053 1.6706775 -1.7755079 -1.4150352 3.2471538 -8.662469 -2.139989 -4.7094636 -2.420454 -7.0144653 -3.914154 2.9027865 -5.817755 -0.18154296 0.0013926923 0.76591855 2.1669247 3.970309 1.1650116 -4.247371 0.9226188 7.5031085 11.164884 -0.010045815 3.8936348 4.0149894 3.8525226 -0.056684293 -10.944667 -6.0707617 -7.071162 5.5589247 9.706609 -5.7537165 3.0895846 -1.1169326 9.319789 1.2972704 0.8505775 0.8536601 10.035136 -2.3686574 3.8066988 -6.528347 1.4423466 -3.625115 3.3075712 7.415479	(2S,3R)-dihydrodehydrodiconiferyl alcohol is a member of 1-benzofurans, a member of guaiacols, a guaiacyl lignin and a primary alcohol. It is an enantiomer of a (2R,3S)-dihydrodehydrodiconiferyl alcohol.
71581091	5.8203783 14.47968 -0.53635603 -18.74378 3.4468844 -23.105106 -2.8909316 15.418461 -1.399256 8.990564 10.998873 -31.244444 -4.071013 12.654248 -2.2120674 -12.398462 -5.4526033 -2.046082 -28.458868 8.799254 -25.068205 -14.620896 -16.505795 -22.805235 -17.892927 9.568687 0.5106302 29.878647 -13.527135 -17.094193 1.1696137 -5.9626703 -7.128726 17.616909 28.212011 11.273846 -6.4488783 17.298462 -11.18713 5.293456 -5.0861387 -9.291492 -5.237577 -11.88716 -28.129839 -1.741466 2.7889757 7.0046053 0.45227462 18.02626 19.354057 -1.321481 10.844079 9.866975 15.820894 -12.945818 3.1638227 -4.0737433 -6.8628387 -11.408884 -3.0502257 -25.888103 14.818133 28.73958 -0.034737453 6.643428 10.118007 0.3881736 7.5127144 -4.0125003 -0.0045770854 9.384599 -23.953318 9.382945 -9.162618 1.6526054 -17.338371 22.51301 6.5740633 12.886738 -15.87113 -1.9541931 -1.724426 10.599756 2.6921575 -7.8766513 19.678928 9.970755 36.048107 -10.202861 -3.9911506 0.75620794 7.167617 -4.7997193 -6.1745234 8.18578 4.7943745 1.8598914 4.2490463 11.57053 10.394665 11.982766 -15.645007 -5.7674327 -8.571936 4.2736645 -1.7089195 1.4419352 1.3084794 25.536705 -19.11778 -5.6811504 -21.815075 -1.0122532 12.062067 -3.3748887 -2.4892244 5.8036814 16.800425 23.8205 25.957003 7.5191555 -24.324898 4.6609054 5.6577053 -33.968098 32.50062 32.16561 -5.7122383 12.770738 29.038145 -8.052285 -22.042095 16.43446 21.689157 -3.5108337 5.571772 8.558306 36.82892 2.6798306 -13.241426 -1.4074955 -0.32133943 13.915939 27.78868 -32.910877 -6.564209 26.419018 -22.67234 3.6900058 7.9860053 -2.2771516 -29.902637 10.337341 -0.74195725 1.0629075 17.146364 26.128542 27.680164 -5.928706 -17.885893 2.6082492 -18.941057 -20.662725 7.647965 -7.686278 28.132215 15.449249 -16.55149 4.8665013 9.675713 23.013908 0.5391862 -1.8049808 -8.394551 -14.959373 30.625713 16.991802 -19.305387 -29.063143 3.475019 3.8152134 -9.591778 0.78216475 16.374498 8.804738 -0.60499877 4.6140776 10.314226 15.106957 12.505826 27.643143 -5.9080124 -7.9521627 -3.870101 1.0108805 1.3039005 6.363271 2.186088 3.373032 -12.6549835 -3.1701531 11.445804 20.497326 8.1247835 -5.8499255 3.4572499 -4.6700916 10.68759 9.66509 -3.1165688 -6.988989 -7.332 -7.3527913 -10.935678 6.9101405 -4.6233745 7.7666273 19.381556 -5.926812 -7.775568 -6.35982 -12.43802 7.1412215 -35.782818 -4.9428425 -13.965694 1.511757 -7.945212 11.604915 5.378952 10.335729 -8.969391 -10.428774 10.1700115 -3.526534 25.45784 -3.0185204 -6.5601873 -5.1439557 -3.263568 0.62322074 4.6757236 -9.144135 14.871366 5.0734053 -0.98945886 -9.3526125 -8.2977495 3.2011626 12.251916 4.127127 6.820674 7.4596033 0.52697074 3.091936 6.4559317 -17.609144 -9.484568 2.986621 1.8457763 -5.415615 -2.70563 -0.051104926 18.959661 3.8232222 5.869045 -0.119156286 11.489828 -6.1974454 -3.3281026 -7.4224677 5.6723557 -2.7236524 27.902874 17.376684 5.5738087 -8.436262 8.875374 -2.0104856 -7.6321898 -6.0949836 -10.514208 2.3733532 22.534298 -3.5297809 -6.710563 -9.419318 13.032783 5.217727 16.407236 7.2553215 21.778963 -15.855271 1.0840889 -28.221195 -2.9484866 4.1966023 3.9683022 12.90922	CDP-2,3-bis-(O-phytanyl)-sn-glycerol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of CDP-2,3-bis-(O-phytanyl)-sn-glycerol. It is a conjugate base of a CDP-2,3-bis-(O-phytanyl)-sn-glycerol.
91972233	11.01227 11.070639 5.370867 -23.524496 10.1771555 -13.098307 -9.67159 22.258451 -20.343178 12.746295 16.211908 -36.034504 0.20351379 -11.080529 -9.653017 -11.419157 -9.999203 20.970709 -29.285995 -5.2547507 -21.969961 -14.623246 -3.7120352 -49.260586 -9.057991 38.125813 1.595542 32.139347 -19.200382 -17.918211 6.078601 -18.258604 -3.653937 19.008915 23.910105 15.920042 -25.606966 52.21297 -12.862379 25.959253 -11.582377 -37.009842 0.6385087 -4.0601716 -34.409496 -2.1386378 -11.79384 11.143954 -1.6986387 23.795467 22.818172 11.0954 20.564405 18.752333 18.280598 -26.807932 6.645738 -3.1574144 2.2259433 -9.078325 -7.5526686 -39.55819 2.0033665 46.686043 26.86202 -3.3160825 -4.8035674 -3.2964392 10.605948 -12.115886 -3.614122 -8.712399 -14.529276 21.363655 -4.1358175 -1.0212545 -0.8193766 20.652859 4.1955113 3.107209 -25.90752 -7.78555 2.6965325 25.316944 7.6894174 -2.4459183 16.155382 9.43377 43.647118 -23.32527 12.838871 27.121136 21.704824 -9.115854 0.81844866 -2.8410597 1.0587063 -1.0553582 18.574575 28.542692 19.8327 18.469667 -20.423782 -1.1069293 -28.002783 21.61377 5.6230974 6.738653 13.795681 37.605286 -16.20454 22.111307 -26.561335 -4.5047607 10.251565 -6.479309 -1.0703076 12.7345295 24.335367 36.1602 41.99805 17.377293 -30.680016 -1.8777028 12.570784 -52.83559 25.229269 38.128014 4.961719 20.789022 43.304554 -27.91728 -14.445767 14.693632 24.433334 -9.456411 24.155033 13.179195 46.31479 -6.1107216 -26.628633 4.2746778 3.7844565 19.364296 37.66253 -48.31726 -18.301046 39.74506 -27.118336 5.857894 10.694291 0.40510702 -23.292324 6.8298807 -20.485146 13.32642 24.233662 36.134346 51.396965 0.45278966 -35.80512 8.249333 -23.174387 -29.181831 25.527647 5.4897614 19.339912 35.057854 -15.301971 27.419731 11.813265 30.599499 -7.332293 2.0843475 -10.415791 -4.3562803 44.388195 20.482903 -46.59009 -49.327065 4.55124 7.3648753 -16.193562 4.2894425 27.900816 14.815176 -4.583404 0.24363215 23.40252 35.682198 7.3291373 46.140556 -13.768543 -1.79233 -4.774755 8.130453 -1.9542196 27.203104 20.83339 6.479913 -25.539312 -3.9707775 13.67764 12.501701 8.754743 -32.70413 2.7234788 2.0798662 -2.1944203 1.3612866 -13.381435 -5.6576147 20.317383 -35.34134 0.96541303 -4.8194885 -28.008718 -7.656207 28.007832 -16.630886 -10.2929535 15.915041 -19.156673 16.372124 -65.88796 4.6159515 -20.440214 -1.957224 -25.761839 30.168467 -1.8097601 4.5636516 -21.540298 -13.104158 0.9070798 0.82095826 41.748318 3.4303586 -12.837164 6.4941807 -5.588334 -16.130503 9.782518 -7.139682 12.325396 13.58024 10.621234 -9.381926 -13.250727 25.322203 22.52196 -3.796344 -7.2533574 14.000256 4.192994 -8.02996 21.37795 -32.305813 -29.17611 -15.547571 3.781291 -21.143637 -1.6944292 -15.203001 17.624762 -0.41054475 0.46003103 -29.585888 29.72954 -11.410399 -22.51404 -15.638612 1.6201323 6.420849 3.7133608 37.5097 -15.307412 -20.103916 24.242723 -19.060259 -19.340647 -10.219234 -12.714861 -11.383608 31.971844 9.9639435 3.0616841 -2.2936275 25.609783 21.74625 26.797205 6.7003536 23.275635 0.2500368 11.180824 -28.58643 23.900547 -5.1692944 16.664808 21.71317	(2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate is a C82 alpha-mycolate having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoic acid.
11047747	-3.8429987 5.9658813 -1.2242326 -4.600568 -3.0219822 -10.975467 -2.285692 3.7813532 0.66725224 3.5263023 1.6375468 -5.3951683 -0.98360765 -0.68952847 1.4732301 -2.8590808 2.24407 -2.917977 -12.772119 7.3142385 -6.616983 -12.72531 -5.074644 -8.441062 -2.3919423 3.8837519 5.4875793 5.1274824 -2.6613626 -9.168065 1.0169945 -6.136031 1.440717 8.738704 5.8618584 6.654201 -1.3559604 8.297984 -0.1425021 6.931639 -6.1838813 2.840435 0.7426859 -1.9471605 -5.9937224 -1.0282434 0.068094 3.3022578 -4.614096 10.95291 8.687679 0.87123215 6.4748535 5.6677313 7.408398 -0.22996041 1.0445226 4.454353 -0.26829046 -2.9566035 3.861156 -7.3810525 3.5550983 6.3590183 -5.106613 1.4019935 6.7024937 3.4705248 0.56300825 -0.5403664 3.334339 5.1309066 -8.893426 0.446849 -3.2247746 -4.002055 -8.08064 3.7360682 3.6600566 5.2914033 -7.485231 -6.606463 -1.610965 4.4062905 6.167052 -5.6007376 1.9932077 3.4231143 9.164029 -1.6085613 -1.105822 1.1908904 1.2158154 6.730378 -0.38447765 2.3971534 4.2440844 -0.4863305 -3.7805088 -0.8986662 5.5710106 -2.039592 -9.321822 -4.0003266 2.359938 -1.4018342 -4.729011 0.98572105 -0.7137219 4.6504383 -4.7211676 -0.39926794 -5.399442 -0.76400584 5.541662 -4.2736444 -0.6867609 5.789655 3.939965 7.327667 4.489553 0.6565981 -6.293606 -3.033676 5.2119665 -8.22581 10.901564 9.5911875 -5.75399 5.78265 6.8310304 4.876629 -10.173672 8.30785 12.141934 -1.0223887 -1.0657622 -1.0597408 17.43517 6.373984 -3.0531306 -1.9296594 -0.43021095 6.67048 12.651042 -13.734617 -3.4033537 8.089172 -6.9274826 1.1133307 2.7545927 -0.42220032 -10.660913 4.906072 1.9752412 0.05566587 13.114634 6.8239245 11.637093 -4.760833 -13.486642 -0.22424935 -5.229423 -3.3717752 4.9706354 -4.156213 13.329951 5.2776694 -8.914781 1.366633 2.3919065 6.0559893 6.178529 0.5354073 -2.3006938 -0.2784288 13.275841 12.004088 -5.8420396 -5.760217 1.1806242 -2.4508822 -9.18141 3.9196851 4.3035173 0.8626609 -3.3932285 0.29770774 3.687357 4.5327873 6.335912 5.9584565 2.2488103 0.44689742 -0.92356724 2.6117103 5.7351036 3.4547005 2.7023454 -0.24721676 -4.2613883 -1.9495463 3.4560099 8.344253 -0.33664358 -2.6787634 3.3665483 -0.7340103 3.0081356 3.8778293 3.3646276 1.2503701 0.6163698 -2.3339043 2.6865697 3.5012777 -7.5935144 -2.3938477 6.3903866 -2.8789852 -0.08723089 3.9236114 -6.1709347 8.032088 -9.86981 -1.9429126 -3.904535 6.9358716 -4.3750668 4.507553 0.5866193 3.456802 -3.59367 -3.624969 2.8085747 -0.2680871 5.3633275 0.32672963 -6.7150373 -4.175616 -0.6169534 -0.33279598 -2.0139666 -2.0117905 5.798508 -2.9673796 0.44267446 -2.1431367 -5.2067695 0.14608303 8.946743 3.3441393 -2.5740142 4.80761 -0.791268 0.2948905 7.1950884 -6.2762794 -1.4410036 -0.57936054 -0.2981528 -7.023886 -0.9612518 -1.727026 -1.5327731 -0.15449503 4.741868 1.4841279 7.722729 -4.387376 0.21571866 0.5172179 1.4056525 4.729726 7.109535 5.969777 -2.995532 -2.3006158 2.02476 1.8491385 -6.126885 3.3380554 4.733258 1.5246888 8.805004 -3.940845 -3.1543088 1.6612686 7.8292994 1.5968996 9.11848 -6.173179 10.718708 -3.9622629 -0.907496 -13.063145 1.4775658 -1.8282682 7.1289306 6.5255256	2,9-dideoxy-9-glutaramido-2,3-dehydo-N-acetylneuraminic acid is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2 and in which the 9-hydroxy group is substituted by a glutaramido group. It has a role as a hapten. It is a member of N-acetylneuraminic acids, a secondary carboxamide and a member of acetamides.
6933325	-0.36292133 2.1656775 0.12564011 -2.333447 -0.12997824 -3.800591 -2.2059228 2.2096872 -2.1576927 1.6083658 2.255382 -2.2700014 0.90742135 2.3332577 1.5630869 -1.9672946 1.2691624 0.38177267 -4.0964675 1.8724684 -3.275789 -2.3519788 -0.5125391 -4.078452 1.1195972 0.11735174 0.44948176 3.3983324 -0.8727002 -2.5856016 -2.0056818 -2.3563254 1.8435656 1.4721789 0.03260626 1.9429948 1.3431317 2.1432965 -0.4876301 2.253346 -2.6027308 0.1799565 2.1562157 -1.6682639 -2.1940079 -0.3950564 3.149569 -1.2111135 -1.1442306 1.9727663 3.9126348 0.5370834 2.404265 2.4659057 -0.62977386 0.11302638 -1.0224249 -3.206243 -2.4523695 0.06680638 -0.25957245 -0.7774125 -0.34976697 0.55940443 -0.69855213 0.8406062 -0.35855508 -0.21880123 -0.31855434 1.4161708 0.7973949 1.7285523 -1.4727616 -0.33682856 -1.5220863 -1.3504037 -2.0933833 2.0454812 1.8626972 2.9005985 1.0472052 -2.928859 -0.005421929 -0.52757925 -0.5043349 -0.7924245 0.29229224 0.21977064 2.1984534 -0.26156268 -0.48546654 -1.5296258 -0.21784845 0.87565905 -0.12301133 1.1263335 0.02439645 0.21509123 -3.5435476 -0.87726086 -0.1890462 -2.2768981 -3.346714 -2.1988542 0.6376707 0.17155023 0.13173282 -2.734239 1.5131994 -0.18042359 -1.2051786 -2.0305955 -2.7617943 -0.89420664 2.6954544 -1.7085174 3.3503363 -0.38608173 0.4475408 2.7512116 1.7820797 -0.8252991 -2.783227 -1.0347846 2.777748 -3.1378696 1.3929008 2.803547 0.50801843 0.68886447 3.2663717 -0.10905415 -3.6896732 0.5868743 3.06729 2.299791 -0.95216054 -2.5563197 2.7890444 1.9231191 -1.2616715 0.20814137 -0.5546329 3.0180736 5.341107 -4.07365 -0.16907243 0.6225705 -2.6985114 1.2973055 4.217621 -2.2876894 -6.554146 0.36489445 -1.3300093 0.7080217 2.9550607 0.36241692 0.9615051 -3.0986075 -2.733584 0.12126348 -1.2638438 -2.625436 2.390313 -2.508431 5.1999345 2.0086632 -1.6406779 -0.61481136 -0.42140138 0.3489183 3.455657 -0.0027247071 1.7719406 -1.6040541 2.6429577 0.6067905 -2.1224763 -1.1384295 5.2289534 -0.56975794 -3.281666 -0.38022536 2.293397 -0.30271938 -3.6771104 1.5744303 -1.0381747 1.2676088 4.0411763 0.795699 -0.022502959 -0.78408086 -4.3343153 -0.07449193 1.8252063 0.36130595 -0.7950957 -1.3629968 -1.4092073 -4.673783 1.5358372 2.296687 -0.3709775 -0.5629562 0.9475498 -0.5060079 3.306595 2.1256652 -0.73201054 2.7626946 0.41650087 -0.24195081 2.5731971 -0.58565766 -3.1712577 0.03326741 0.8976193 -1.7486124 1.0898385 -2.3579845 -2.9379349 0.5371328 -4.5837116 -0.07418817 3.037235 -0.37337983 -0.7244529 -1.9155074 1.3197874 3.5641427 0.014014095 -0.9321755 -0.733473 -0.21666601 -0.03353256 -0.6272274 0.2958475 -0.3938708 1.2406428 -1.896349 -2.074221 -0.36930206 0.9800326 -1.9202845 1.0240071 0.50005853 -1.7806741 1.304616 1.8794608 3.1344235 0.19671488 -0.23023282 -1.8720182 -0.1289055 2.4219007 -2.7675798 -0.055579484 -3.4340382 0.14009523 -2.8373795 -1.8733344 1.1241888 -2.8968325 -0.354218 -0.8469765 0.4063405 0.831301 1.5043093 0.46708006 0.14589284 2.4915206 5.687882 4.116855 -1.7143099 2.1696641 1.9237354 -1.2356608 -0.8651076 -3.6942003 -3.115698 -2.8457499 1.5567179 2.495045 -1.8852437 2.9864106 -0.5703873 2.9231825 -0.44573197 3.569663 1.1987804 2.7833636 -1.3389603 0.46425983 -2.0772943 1.0885501 0.106721625 2.2606738 2.3848207	(2-hydroxyphenyl)acetate is the monocarboxylic acid anion formed from (2-hydroxyphenyl)acetic acid by loss of a proton from the carboxy group; major microspecies at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a (2-hydroxyphenyl)acetic acid.
51351697	-2.1561084 1.7870235 -3.4260442 -1.3188163 -1.5023987 -4.8483515 -3.9086518 1.2575734 0.0036328658 1.6091477 6.5026293 -6.3199544 -0.8422774 5.833274 1.922537 -1.9363552 2.1358547 -0.41570973 -10.566497 3.2231746 -4.938984 -5.528603 -1.5483434 -2.3546548 -1.1528828 -1.1834719 -1.2554657 8.463456 -2.8001812 -4.8430266 -0.11285578 -3.3325922 0.6026081 6.2246556 2.7725017 4.747007 -0.7400874 2.5287657 -2.1037846 -1.5757709 -2.1927488 2.2574973 4.785215 -3.569757 -3.9565039 -3.3657095 5.9544516 -3.550427 -1.6165144 4.5717497 5.637112 0.13555406 5.571264 3.33311 -1.3006593 4.0744076 -4.040075 0.046387695 -3.4670389 -1.2548578 1.7828168 -1.306351 -1.2360868 5.2191143 -4.4161925 0.79887044 4.376684 3.4445693 -0.15250415 1.2769773 -0.77251595 0.5931004 -2.1749249 -0.3715672 -0.5239261 -3.0483031 -3.3925552 7.505108 6.8120885 8.57922 1.3194801 -1.9497687 0.042926416 3.0203063 -0.98775274 -3.3073807 -0.7077996 -0.64796776 8.864791 -1.7326351 -0.03480047 -4.650051 -2.3984222 1.8171761 -1.2869726 4.531853 2.5364356 0.9495978 -5.6447487 0.100967035 -2.1096578 -3.9049895 -6.2476234 0.3988701 3.3445888 2.3440704 -3.0831277 -5.003292 -0.44959754 4.0026674 -7.0268154 -2.4391837 -1.3870424 -3.6493368 4.430841 -0.52897465 2.7388985 1.4585301 0.47839576 6.721352 1.9733124 -0.80742496 -4.266476 -3.5004373 6.6379905 -6.2451415 7.354909 2.5757835 -0.30994862 3.4251807 4.512324 -1.4875091 -6.316244 3.6242092 5.3602076 2.3269594 2.0136456 -0.92227614 3.299415 4.6588492 -2.6649523 -0.69319165 -1.4851112 0.8826994 7.4216876 -5.5806026 -5.0588164 4.275867 -3.5681007 -3.148864 3.4125671 -4.8312807 -5.989791 0.6784958 2.2305741 -1.1857731 3.413683 -0.36111522 0.67202455 -3.4418843 -1.0242703 -0.16494656 -5.512769 -0.7976277 0.43418992 -2.1248965 10.154088 4.7205567 -6.568341 -4.709604 1.7446412 3.2318146 4.804691 -0.96374613 -0.7242067 -3.598965 4.1706333 2.5577676 -4.067371 -0.5401326 1.3831154 4.097863 -5.1859303 -1.1757381 2.7845142 2.828899 -5.817377 4.1862555 1.0753536 0.6598447 6.7018414 2.5179608 1.7480135 -1.6390338 0.072416015 -3.310889 4.9399734 -0.23677218 -0.10911608 -0.3631735 -0.32240894 -6.437731 3.48827 6.4277515 2.2778802 3.0331137 1.7859054 -1.9775996 4.942663 3.2232294 -2.5557957 2.6571326 -0.6491607 -0.59893423 3.2690318 1.5868256 -0.9763106 0.32444748 -2.0252693 -0.65722823 1.5245755 -7.9706645 -6.639409 -0.9589915 -4.178555 -2.804117 3.0844533 -1.0990442 1.9699135 1.5669452 3.2225976 8.876051 2.3302295 -1.2101445 -0.16914883 0.5084596 1.1137962 0.3622771 -3.3736217 -3.4911869 -1.88541 -2.782235 -2.2005177 1.887211 -3.2620964 -1.8101339 4.4709687 0.42839342 -5.7206244 -2.0569615 1.2693573 4.0737295 2.1381304 -0.4789075 -4.771614 0.65609026 3.0365202 -1.6642619 0.96844053 -2.4500158 -1.0913694 -1.0065264 -3.022045 3.0652711 -3.7925432 -3.2048676 -0.227095 1.5659288 1.8965498 2.854309 3.5316534 -5.305801 -1.3195748 8.012097 9.761381 -3.6107106 2.6254318 5.0505795 0.4389164 -2.6070964 -9.895654 -5.550055 -3.456582 7.61654 4.5407953 -2.4749994 -0.22292227 -0.012792036 6.7745934 1.5692185 5.238265 -0.66682863 8.224515 -3.3681273 -0.10050413 -5.607147 0.46151137 0.2925393 1.3369689 3.9138792	3-{[1-(4-chlorophenylsulfonyl)oxy]ethyl}-5,5-dimethyldihydro-2(3H)-furanone is a butan-4-olide having a [1-(4-chlorophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a member of monochlorobenzenes.
11144200	4.7870383 6.4029775 -3.1127079 -4.5692153 -4.9671283 -8.761969 -5.592415 0.051114798 0.84193486 9.682638 6.718098 -10.253846 -1.7739452 12.020163 1.967492 0.8906902 7.8423986 -3.127942 -11.624453 6.737711 -10.100146 -9.722247 -10.1531925 -3.4131489 -9.724328 3.8023677 0.9180714 17.725151 -1.7639269 -7.2024393 1.2331225 0.86266845 -2.6928945 7.1554804 12.477267 2.3823862 -3.57432 5.171998 -7.058445 1.7308323 -5.0190897 -0.5682188 9.739986 -2.2151537 -3.5415695 -3.8999581 3.2269 -0.47865772 -2.0187612 7.903163 6.019346 -3.4302118 6.0168266 -0.6755708 3.403834 4.1536074 2.2202606 5.8445673 -1.1746209 -1.2954123 4.671322 -9.391865 -1.8140367 10.972353 -3.0957983 -1.0483344 3.963011 5.3866806 1.8481545 -4.7079654 -4.4412456 3.0736415 -7.32305 -0.09795986 4.1408563 -6.04456 -3.745347 11.695261 4.9495015 5.390867 -4.2569265 -1.8518729 -1.2785492 9.042367 3.3025548 -7.6831837 7.291136 -2.9673374 17.213501 -5.980864 3.8208842 -1.978914 -2.4740548 0.94087636 -3.027695 7.5102444 -1.5083172 2.35435 -4.077633 -0.5596 0.91564703 -7.8158703 -10.387473 -0.5136536 4.3511615 4.229109 -7.9144115 -5.639014 -5.5296693 9.197002 -10.831866 1.3834269 2.1723037 -0.87194395 7.217752 -6.0464916 -2.2203496 0.5274894 6.801369 9.534245 5.9793925 4.315721 -6.3438563 -2.3910806 7.1819267 -12.941097 11.474613 8.201651 -5.816293 8.653881 7.5578084 1.2396281 -10.6197 1.6844542 9.799523 2.4095323 5.7497644 4.9875646 12.0162525 7.039828 -8.875153 1.8614168 1.0722097 6.5576353 2.8856206 -8.043869 -7.169677 6.313979 -5.800322 0.6026077 -2.6873744 -3.8469853 -9.790885 3.7862377 4.3820057 -2.9058135 7.795236 6.146494 8.311123 -3.151 -7.117347 3.0437284 -8.379368 -6.3435802 -10.30408 -2.5885084 9.810872 2.45453 -6.1189523 -1.746074 -0.48250213 6.2953033 1.0158088 2.1722026 -3.3533123 -5.1567073 3.4071515 11.217348 -6.1740065 -1.094268 -2.023983 6.82499 -8.866017 -0.58233804 6.572211 1.5408752 -1.4134103 1.5490817 4.146622 5.844431 8.197663 9.658698 5.02226 -7.191361 1.3882505 2.4331179 7.5188746 1.73767 2.9778287 3.46091 2.9668877 -0.73463506 7.9695253 8.466246 5.5302887 4.982894 3.0209563 -1.9240435 2.5340812 5.6214466 -0.052981723 -1.668333 -5.313675 -6.436457 0.46202758 2.9074323 0.35029268 -3.1364632 0.778715 -0.60813105 4.0007653 -6.2335033 -4.684384 2.5125816 -3.5941374 -7.552545 -4.3214703 1.9297955 -1.3610654 6.0440845 1.5598823 -0.14221731 4.081981 -2.6568575 3.7558622 2.3817136 6.146184 0.44709617 -0.8986081 -8.970711 -7.185756 -1.7604358 -3.3650503 1.9796968 -3.3242204 0.5102388 -0.97081393 3.830101 -2.9073071 -4.2863903 5.0874233 1.7444043 -2.5058374 3.7253258 -0.2515961 5.3433003 6.1916914 -4.097952 0.2366473 3.8323913 -6.4268003 0.9006363 -4.4442577 1.7814083 -3.4729974 -2.7547262 3.4017434 -2.598364 6.151232 -1.6882929 -1.7938653 -2.6237502 -4.701503 6.7561274 10.332761 0.47284618 -0.84040654 -1.8994703 -0.13013649 -8.036662 -10.588545 -3.389646 0.1036108 1.7652991 4.283056 -7.8327656 -11.672898 -1.5310949 10.771547 4.657681 3.061921 -0.27151594 13.894311 -1.6840097 -4.251821 -13.773267 1.9844048 -2.8217814 2.0203724 5.460965	(25R)-7alpha,26-dihydroxycholest-4-en-3-one is an oxysterol that is cholesterol which is substituted by an oxo group at position 3 and hydroxy groups at positions 7alpha and 26. It has R-configuration at position 25. It has a role as a human metabolite. It is a 26-hydroxy steroid, a 3-oxo steroid, a 7alpha-hydroxy steroid and a cholestanoid.
54586934	2.7354386 9.282617 -0.89960724 -7.315687 1.0854475 -13.230751 -6.008046 7.583957 -4.7566485 6.481129 4.6951356 -14.366766 -2.6940029 1.5369105 0.29454553 -4.9132485 -2.1509461 3.056514 -18.049555 3.4420552 -12.115782 -11.584838 -2.2000926 -15.291131 -5.9101944 6.793158 3.635995 11.328266 -6.0695124 -8.220451 2.9530046 -9.01785 -3.8781025 8.730059 10.52493 7.280993 -3.2757065 15.3194895 -7.026498 7.827942 -5.7492247 -7.5349517 0.14433235 -2.3228626 -11.9890375 -2.1501644 -3.4537928 4.572731 -0.3284651 13.99088 11.168794 5.434187 9.245325 5.525038 6.315555 -6.22243 4.8242426 2.1131604 -0.8148152 -6.114994 2.0058444 -17.772314 4.940868 15.825171 6.387577 -1.3150439 4.3056207 0.27305126 1.6393187 -1.9251835 0.5571928 1.7735348 -7.4505982 8.269829 -2.7015696 0.78420806 -1.6056981 9.949916 4.606951 6.775161 -10.549357 -1.6301746 3.93808 7.622925 4.975031 -7.380815 8.447417 4.2339053 19.001238 -5.496589 2.075025 5.425374 3.790524 -2.699644 1.3671432 2.6606154 -0.76787287 0.5846706 0.9910922 6.7813354 7.2928014 3.7302978 -11.033505 -5.0410504 -2.248948 4.6040163 -2.1196234 6.342695 0.5960126 9.318133 -7.4878826 1.7138174 -10.14362 -1.6497775 6.420354 -2.7908645 -3.6848633 7.125468 9.754585 11.3507805 13.029722 5.319616 -13.360933 -1.1376446 5.1247287 -16.904882 12.462996 15.677849 -5.2159142 6.1249185 17.20412 -3.6979287 -8.973953 7.310672 13.364255 -5.364564 2.8361988 3.8470836 16.011229 0.0772955 -9.991769 -2.2393627 -1.8127803 8.702997 17.260073 -18.58279 -4.1761928 11.289761 -10.7558155 1.6008989 4.858538 -2.5731127 -15.623716 7.7008 -4.8622456 2.8110242 11.9014225 14.507368 16.403563 -1.5846113 -12.368483 2.9933097 -7.3986316 -11.1399355 11.017872 0.3142158 15.655722 8.102664 -7.551911 5.5899353 1.9489298 15.649181 2.399807 -1.1224611 -4.4353213 -0.7569361 17.66766 10.232463 -14.603047 -17.912447 1.5165858 2.7625844 -11.292793 0.71953017 10.162112 4.3081384 -5.766271 2.3340356 10.362235 12.62187 3.7442594 16.201767 -4.87487 0.72108525 0.06725165 3.8290944 4.234044 7.0235744 4.619729 3.5263264 -4.4176264 -4.2418146 3.5991948 6.9021435 5.791242 -8.440862 0.25503504 -4.601481 3.723859 2.7597907 1.0999185 -0.23142856 4.655733 -9.547653 -4.288362 1.469554 -8.905027 -3.9238403 8.52482 -10.547276 -3.4721305 3.0848873 -2.7483666 7.7524896 -24.740307 -1.858993 -8.881962 4.066123 -6.4794965 11.113454 1.5657246 5.7290525 -1.343055 -6.856947 5.687393 -2.557187 15.978886 0.39709118 -10.100669 -4.9646316 -3.2726715 -3.95715 2.9894686 -5.1819534 12.418369 4.4204736 -1.4248114 -4.8726697 -8.862039 5.246273 10.225844 4.666165 -2.4917948 7.338654 -0.8018292 -3.5716329 10.325384 -9.589853 -8.2536 -0.5732427 1.3598502 -8.316126 0.25446197 -5.5667715 4.497368 0.5933181 3.7731237 -8.59437 11.745845 -2.7501357 -0.08703853 -5.915246 -5.815171 1.2689412 9.006243 12.961686 -3.4544911 -5.165132 8.383024 -4.050232 -10.004772 -0.5596193 -1.5561606 2.2143555 15.790546 0.5250404 -3.04074 1.5315148 10.399345 5.4327955 7.0717516 2.4007967 13.996763 -5.49315 0.358945 -16.925102 6.8942842 -0.67408574 4.3955984 9.580423	Cryptocaryol C is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 2,4,6,8,10-pentahydroxypentacosyl group at position 6. It has been isolated from Cryptocarya species. It has a role as a metabolite and a plant metabolite. It is a member of 2-pyranones and a hexol.
86289364	-2.6854377 2.834665 -2.416593 -4.8951936 -2.261401 -8.506273 -7.0241723 2.9562345 -0.78361773 2.7478633 8.980656 -9.627951 1.6624669 12.798358 8.0821495 -2.7691143 6.5015574 -0.2710209 -14.450385 2.4246173 -2.8701937 -7.6390524 -0.7537643 -8.200042 0.3052429 -2.118943 -0.22192523 11.342869 -3.310802 -3.5423648 -0.5615854 -0.2573199 5.0831833 2.4880824 2.8168867 5.326046 0.120519035 2.6535509 1.3591559 -2.6321661 1.3593347 0.4854465 -1.1771672 -10.5981865 3.2238412 -3.0218635 8.399546 -5.1889524 1.9234139 7.575396 7.822906 -2.3849235 5.242521 7.6802692 -0.26622608 2.1430051 -7.4405317 -6.99107 -4.6983266 -2.184318 -1.8680964 -2.9871485 -3.0939958 3.1687784 -2.7390373 0.10869834 3.18208 1.8310473 -0.20128343 5.8393087 4.329579 -0.8479559 -2.9748259 0.7844166 -3.2472117 -4.762988 -9.042639 11.54748 10.515014 7.212514 -0.53040475 -5.4211783 -1.0904641 0.63207453 2.2373655 -0.8602648 -0.7793778 -3.6804214 10.602287 -3.876931 -2.7776215 -5.720677 1.3255285 -0.9779235 2.1724293 1.9835038 3.4839094 0.44116545 -3.4760861 -0.373385 -0.52762544 -9.846076 -9.62073 -3.7549458 5.074726 2.8953836 0.3055075 -5.5930805 3.809197 -1.6431552 -4.503581 -1.3225266 -5.3873878 -1.383537 7.5704503 -6.0577335 0.72028136 -1.0549203 4.3056717 10.130488 6.7462153 -0.052877385 -2.0236623 -1.3977094 8.452192 -10.030453 6.9924498 6.8776593 -4.675561 3.5177264 4.4050317 1.2598764 -10.763099 2.7347002 13.352607 6.2629304 -1.8799098 -3.4849334 7.577766 11.201814 -6.111933 -3.102685 -4.4915752 6.9495034 10.578205 -12.149824 -1.5994877 0.1622081 -8.750209 1.0628315 7.4202347 -2.9584231 -18.268011 4.3778844 -1.8061717 1.1854336 7.8547153 3.078225 2.322473 -9.792995 -5.9106493 1.5150477 -1.9093829 -5.5472426 10.222193 -3.8917863 10.332584 6.895401 -4.318015 -4.1342664 1.2154374 4.4238024 6.599978 -1.7564048 0.19298527 -2.6281726 6.8340445 4.2736773 -4.6378646 2.5136137 5.1781406 -2.3568263 -11.165708 -4.9796686 4.449747 -2.5849068 -7.3351665 4.800745 -0.17567873 1.4421045 4.293585 0.80812836 2.2747645 0.9019648 -6.5672 -1.8759212 5.992354 -3.9053006 -1.630964 -0.5804062 1.9921802 -8.740225 2.8482826 4.8825417 -1.4612558 0.15016523 -0.34816247 -3.9202583 5.497322 1.8127615 -4.1631474 7.819153 0.8947012 -2.158881 5.943279 0.7372368 1.3436431 4.6665506 -0.21738589 -2.94099 2.352286 -6.871929 -7.270652 -0.85139984 -7.777108 0.087412775 9.156221 -3.818717 2.6881928 -5.986987 3.7843084 9.613782 2.6181161 -4.0396976 -2.742152 -0.7665979 -3.348869 -0.009627409 0.5878464 -4.3725233 0.78305626 -5.506252 -5.9728994 -0.7346597 1.5625339 -1.6455288 4.500645 0.964275 -3.5610156 2.5875244 1.3545067 5.5963273 4.2897906 -0.1136422 -4.019645 -2.8808692 3.0682707 -7.00827 1.806594 -7.8421783 -0.923496 -8.675888 -5.7529325 6.2969112 -8.353954 2.5011225 -1.1594813 2.9786139 0.76041675 5.5378656 2.9840868 -3.5836487 1.4984288 12.8313675 10.5571785 -1.5936141 5.0002503 6.1771216 3.2810473 -1.0281394 -12.770837 -4.538406 -8.169645 7.149304 6.808095 -6.5695877 3.5029302 0.28810674 10.523012 3.0766568 2.6792152 2.896951 9.033946 -2.0343075 2.352444 -6.3519607 2.6457016 -0.60231423 2.914658 5.7395954	7-O-methylluteone(1-) is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylluteone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-O-methylluteone.
56837665	2.9124508 9.606556 5.600291 -12.187411 4.6815577 -15.893288 -3.879848 8.715989 -4.1131024 6.0788364 8.194353 -15.873547 -2.7102332 -2.7401507 -1.2736543 -7.389241 -1.6395187 4.3171487 -23.73168 3.1878262 -12.275727 -12.909992 -4.1271152 -22.819862 -7.476384 13.922616 2.302333 13.012434 -8.405595 -11.555902 3.0687304 -8.596099 -0.22018808 13.228016 16.844843 9.658874 -10.619288 25.685856 -3.2356544 12.026617 -9.188238 -14.096386 -1.6355093 -2.5048559 -16.526018 -0.35730934 -4.7621336 8.661533 -1.225817 20.058964 13.566004 5.2493906 12.888483 8.484307 14.204022 -10.535847 2.8088055 2.2432184 -0.14911617 -5.575956 -1.8616258 -20.54146 4.4598503 21.53196 7.4912615 0.637125 0.44831526 -1.0362494 3.0149343 -5.740975 -0.8802811 -0.9848807 -10.510844 11.217152 -3.679965 -1.7786207 -7.4785275 13.12931 0.33757496 3.0869658 -14.8503475 -6.628555 -0.87417805 12.415311 6.0498395 -2.1246881 10.573689 6.5535593 22.213776 -10.235734 4.050964 9.450552 7.784571 -0.96005857 2.177324 -2.4810455 5.2587233 1.8460921 7.8232903 11.503829 12.063503 8.208401 -13.075308 -1.4380021 -8.679729 9.094833 1.9044384 5.1305 5.6114984 15.928007 -10.731854 10.469892 -10.128971 -3.8913302 9.020996 -6.511137 -4.765548 8.584465 13.919149 17.96209 21.686474 8.176536 -17.44537 -2.4878345 7.994048 -29.35481 16.945652 20.292427 -2.9700217 12.619231 17.766672 -8.101887 -10.504201 13.427242 19.356817 -2.702016 8.808746 3.0103261 27.353092 2.895897 -14.173647 1.7474594 3.442496 9.6698885 26.788975 -26.014145 -11.28263 23.166237 -17.98386 3.6461673 9.680019 1.4156983 -13.75686 6.9404707 -9.128751 8.129713 16.864141 20.1184 30.660366 -3.0438507 -22.585411 3.356371 -12.763182 -12.849452 14.777711 1.441125 21.749529 16.283657 -10.677969 11.995077 9.458679 19.130463 0.7332034 -0.92630696 -5.6132374 -0.8194493 27.288223 14.447514 -22.20565 -23.277151 -2.3987365 3.0402968 -11.722309 3.9228108 12.780674 5.91934 -0.54706925 -2.7106342 10.009164 14.409481 6.911044 21.832125 -4.9043407 1.0839427 -0.6531775 5.302586 1.0412297 12.193941 9.123347 2.5192697 -9.960837 -2.0436926 7.9494915 11.143755 4.6583033 -13.372772 -0.63283706 1.5340837 -0.42504102 4.48035 -4.8713174 -3.0965505 4.947085 -15.601611 -2.387937 3.7160578 -13.259347 -2.088991 15.4854965 -9.180499 -6.2825894 8.293587 -7.6470833 11.095632 -29.538774 -0.7987105 -12.101252 1.4146074 -9.300624 14.021584 -0.52172774 3.1227121 -8.673796 -6.235599 0.7196673 0.5312757 22.118624 1.8182384 -12.419399 0.18976693 -2.439652 -6.77455 5.231251 -4.934213 10.875544 6.832097 4.327872 -8.009525 -7.1558723 11.30294 10.788949 0.16609347 -4.030716 6.570554 5.306054 -1.8354882 9.664168 -17.807348 -13.902593 -5.1505632 0.12896115 -11.506049 0.09129357 -6.875799 10.062765 -2.448349 4.2639303 -8.448763 16.725004 -6.3402715 -7.887275 -5.8170214 1.4878296 3.6540532 8.68434 23.380651 -7.424034 -9.517254 14.477508 -3.4338274 -7.2907014 -3.1865933 -3.3369975 -3.5011806 19.452053 3.0686057 -0.46822143 -2.1867414 15.6405735 10.270607 15.6242895 1.7164423 18.089888 -1.661606 7.2513676 -18.316378 7.5521936 -2.003597 10.634253 10.162556	Beta-D-glucosyl-(1<->1')-N-hexadecanoylsphinganine is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
26066	0.72392523 0.96319586 0.24906278 -1.2024516 0.11455089 -2.0192192 -0.7086882 1.1514628 -0.6399929 0.7289195 0.46956357 -0.98790944 -0.3931893 -0.9732823 -1.5441417 -1.1378151 0.080419585 -0.47552922 -1.6446302 0.89443284 -1.6007135 -1.8544087 -1.6312166 -1.6859236 -0.14011884 1.0602293 0.45865726 0.9920244 -0.24558985 -1.8273811 -0.849728 -1.6793894 0.5367423 1.661169 1.094057 0.56830126 -0.5325052 1.887825 0.20943339 2.4954145 -1.1515082 -0.43338662 0.34830788 0.1719141 -1.7511928 0.7063705 -0.20780575 0.2133753 -0.63320386 0.6834954 0.90181434 0.14388612 0.71458596 1.4690318 0.4197087 0.17436182 1.7466719 -0.90424174 -0.6227108 -0.99559134 -0.08100927 -0.2526474 1.2375703 0.6292067 -0.9676987 0.5275903 0.8565666 0.30346078 0.19816464 0.013879478 0.9211887 1.2942424 -1.8359802 -0.8955744 -1.3796322 -0.4153839 -0.80717313 0.15525788 0.07400376 1.35333 -1.2240877 -1.7259469 -0.9925633 0.9667371 0.8336256 -0.44826952 -0.4652186 1.7932284 0.39244896 0.20755284 -1.1211364 0.89055187 -1.0974306 0.9928691 -1.2537535 0.45201486 0.25420287 -0.53018934 -0.19399872 0.26671487 1.097362 -0.16981874 -0.6595683 -0.7195127 -1.1310484 -0.45002055 0.022423377 -0.9491011 0.29383343 1.0439237 -0.9813488 -0.32663736 -1.2752562 0.17575318 1.2875748 -0.63680625 1.3474698 -0.14395237 0.5100612 0.88985634 1.4766549 -0.594401 -1.4947579 -0.4645697 -0.28233516 -1.1522021 1.4988905 1.4133558 0.1544402 0.44642368 1.6646805 -0.60918105 -0.7860919 1.0992041 1.1664704 0.5538313 0.051868834 -0.029050723 3.1705167 0.3327359 0.05863294 -0.3931679 -0.0033598617 1.5346898 1.8196044 -1.9516704 -0.8055733 2.2312229 -0.99278826 0.5662721 0.79273707 0.726102 -0.82326 -0.55371284 -0.44302872 0.62780094 2.512366 0.8362434 1.1171356 -0.2442075 -2.333676 0.24949402 -0.9197085 -1.571136 0.32515156 -2.269784 1.9392022 0.92258453 -0.9878495 0.638946 -0.11131619 0.4876269 1.0786396 0.009705506 0.5982644 -0.7612383 1.6748378 1.3885524 -0.60133433 -2.11752 1.711104 -0.24756345 -0.9363987 0.010143593 1.4156195 0.31897417 -0.6299098 0.33043227 0.46501955 1.1421418 2.645945 1.7345887 0.12447639 -0.2320163 -1.9646878 0.7260706 0.60992026 1.1457213 0.27596647 -1.0978976 -2.0460153 -0.88790965 0.8549905 1.7547368 -0.27627203 -0.30692065 0.7376296 0.93172485 0.57274705 1.1815253 -0.4279101 -0.050441638 -0.28851357 -0.61981285 1.1168412 -0.012637243 -1.7501596 -1.4163874 0.23837268 0.71561015 0.23136416 0.34966365 -1.0921736 1.3642051 -2.3567758 -0.8473263 -0.21894836 0.034510106 -1.4538363 -0.013932422 -0.3595852 0.7518723 -1.6709473 -0.500358 0.7337345 1.0525488 2.1458778 -0.49506015 -0.028651178 0.283664 1.1827128 0.48216584 -0.57153624 0.15870333 1.1592194 -1.4252418 0.24344191 1.0036391 -0.48641348 -0.17974035 1.9392896 0.49478146 -0.9163985 0.4472056 -0.13334398 0.12325004 1.2906425 -1.6502151 0.59982294 -1.1001487 0.83908606 -1.2850277 0.481831 -0.29810137 0.6939456 0.3087059 0.70301545 0.23202458 1.1960981 -0.5504199 -1.150034 1.4048132 2.335525 1.4390985 1.2198193 -0.011997059 0.55056787 -0.7166699 -1.3395178 -0.02346176 -0.7947482 -0.9376551 -0.25520834 -1.1470836 1.252794 -0.9316169 0.73197854 0.2613242 0.34629652 -1.0700727 3.4304025 -0.19426969 1.3711449 -0.6074654 -0.3388799 -2.1509225 -0.33115703 0.16236544 1.3007861 1.1802163	Glycinate is an alpha-amino-acid anion that is the conjugate base of glycine, arising from deprotonation of the carboxy group. It has a role as a fundamental metabolite. It is a conjugate base of a glycine.
25245374	-1.2433257 3.7547827 -5.215474 -15.028302 -7.444291 -6.7464323 -7.1515145 8.106822 -6.270958 12.359831 12.199659 -11.446915 10.969065 8.562122 9.524408 -10.281347 9.817662 1.229007 -22.825397 -8.265815 0.2021863 -11.128522 -4.8274846 -17.978086 -3.691526 -2.3684907 5.114688 28.148472 -9.365799 -11.002531 -2.8849106 -1.9393958 6.4677835 5.253613 13.524263 9.804655 -0.22167164 8.327573 1.5993661 0.4569528 8.106913 -5.050594 -0.13786447 -14.580732 -11.515484 4.675375 3.1527405 1.6022564 -1.565098 11.94021 13.087697 -5.5268297 14.275607 15.975217 7.774956 -3.5780547 -8.84441 -6.4587083 -2.20156 -11.019106 6.717282 -11.870263 0.6929092 16.769115 -7.7495313 5.5505204 5.3088613 -4.6192493 11.21595 2.6926715 10.398018 5.476863 -17.255121 2.9363928 -6.95836 -1.0473967 -12.498028 6.948241 10.626309 -4.302533 -8.902293 -1.7436694 -4.941979 6.8076124 3.8625023 -0.5941071 0.34374624 -4.855733 13.5352335 -4.023692 -2.4228454 3.6336358 14.492068 2.617916 1.5787498 -0.13532992 9.208801 0.29290977 1.5049717 -2.910939 4.516854 -5.083134 -15.189516 -7.753786 -5.0036516 7.5406265 -2.174585 -3.8972378 9.371414 5.0093074 -5.7924433 3.4351785 -18.258846 -3.233177 -3.1366608 -8.410832 -5.2600346 5.745716 9.38561 22.57322 14.895016 2.0220957 13.065631 4.993206 5.5861926 -24.394733 14.843581 15.709579 -4.7788095 13.727293 10.894838 -2.3950756 -18.354414 8.5861845 17.686323 -0.9262266 -3.9943202 3.4686341 30.952309 17.503447 -13.726973 -0.69422364 -3.2084248 12.648514 12.333518 -39.52698 -5.67394 3.738123 -24.459545 4.2176175 -5.9435406 -2.9348328 -29.378744 11.959081 5.7020717 -1.9766555 12.590653 18.421696 24.175413 -12.639243 -24.128435 5.8276525 -2.9172716 -16.086206 8.195238 -3.796167 6.262723 17.8615 -11.987095 1.9386959 5.6290298 15.662233 1.0685914 5.7950134 -8.51604 -4.9471164 19.72936 15.276527 -11.413647 -8.610154 3.6963065 -1.205036 -16.113638 -2.8050752 15.68175 3.674012 -11.346513 2.7745543 0.46886507 5.5979395 3.408124 19.06531 7.1706886 -5.12355 -1.4922185 2.1616883 13.049209 0.5283842 3.7402284 5.970185 -1.1488526 -2.7175913 8.217217 9.286462 -4.1056423 -5.1123548 5.5744095 -7.9014063 6.974462 1.6483213 -11.331147 9.762457 1.3794427 -15.931606 10.071603 -4.4874935 3.1293187 -0.9760276 13.278959 -5.4894786 0.8885355 13.624981 -14.838328 7.607646 -23.038391 10.164178 -3.6375413 4.0769267 -0.31820434 2.33645 4.1906147 7.094629 -7.046856 -10.909877 4.1797996 3.1207988 4.3594236 -8.421843 -6.837557 -13.766395 -2.415866 3.8890789 -1.9190243 -5.265102 -3.7103872 4.3978033 1.8638108 0.29735062 -7.235376 15.004246 6.5420218 1.6423414 1.8314098 2.6767042 0.7220928 -6.263194 10.383932 -11.874181 -3.8518853 -7.4804535 -3.0523438 -20.023901 -9.977523 2.0283325 -3.6165898 11.560545 7.3054957 6.50952 7.7204967 -2.4702508 -6.5169067 -5.2372856 6.9456444 12.819496 3.3941486 9.456207 0.5783443 5.4478645 7.2860312 -1.0259051 -21.605392 14.250735 -11.229874 -1.1166306 13.060435 -5.035799 -0.5504165 -2.5648487 19.384588 12.98213 14.640648 6.4894733 11.143515 3.77247 -0.5807682 -11.724815 6.2783694 5.5420413 6.3678536 5.255981	3,4-dihydroxy-5-all-trans-heptaprenylbenzoic acid is a dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a heptaprenyl group at the 3-position. It is a conjugate acid of a 3,4-dihydroxy-5-all-trans-heptaprenylbenzoate.
70678741	10.06848 29.021631 5.823469 -10.838589 3.8566842 -28.99391 -10.674604 13.082385 -6.466285 21.577171 31.630177 -17.978933 6.011054 12.537678 9.846886 -10.334022 15.301552 6.2661686 -44.2319 17.84417 -16.790838 -16.2741 -16.858156 -22.75518 -22.746143 11.015436 6.755802 29.979847 -11.135598 -18.81608 0.19650063 -4.972849 -1.851363 18.272171 35.81508 15.321764 5.988593 24.95145 1.3460363 6.819433 -7.0527444 -9.202923 -8.55014 -9.110674 -25.199678 4.181376 7.7005234 1.0968606 -6.107254 12.566536 28.694424 6.1944146 19.218945 16.19591 19.265944 -10.607272 -1.3896443 2.0391858 -7.3589554 -17.847315 5.3604307 -19.752567 8.902938 28.223677 -2.597017 0.6773199 8.277107 2.2034478 10.732768 -10.386937 6.7454553 4.252138 -24.01226 9.196638 -1.004421 8.37418 -21.663858 19.209358 11.54798 9.165589 -10.908985 -6.027007 3.2409647 21.846544 4.121321 -3.147708 7.748635 3.2816565 25.901907 -20.678093 -1.896633 -0.2698674 17.34948 -0.4805924 -9.909386 -2.6239533 12.176111 -1.1783061 6.399259 6.7156453 14.061124 8.941687 -16.817583 -2.2163622 -7.941571 4.3075705 0.82911795 0.82262987 12.664704 27.78249 -22.02426 -4.140839 -24.159945 -9.982715 11.907742 0.62658155 -14.782873 11.995253 20.085833 22.155523 32.099815 -2.4314928 -15.706861 1.4714397 23.629505 -42.272648 38.008595 29.119925 -12.2223625 33.123047 21.277565 -8.236524 -22.050861 21.060472 34.957954 -5.2180057 11.78875 -1.3263932 35.72355 22.99252 -2.209032 -5.4880657 9.465931 19.798267 33.78499 -37.099895 -10.560297 35.58329 -31.338861 0.7352634 13.073702 -2.7891695 -33.532387 6.3522763 -9.337625 6.5597506 15.419843 27.764875 37.188705 -16.684765 -23.525948 8.655678 -21.263453 -13.031293 19.67399 -8.485712 29.352566 22.83937 -17.566313 2.3342388 4.966663 18.069403 11.458542 -1.4215775 2.2299232 -2.446216 34.28299 9.808656 -6.9031553 -4.7578955 0.7956323 0.94256294 -10.218312 -3.061994 22.594687 2.7968397 -6.108735 -7.586827 6.296544 3.9005296 16.01084 20.20841 6.226695 -6.9640627 0.5560956 15.899846 11.39165 -1.4405484 4.174986 2.0682735 -4.334493 -6.7936544 13.868507 12.898363 7.3801565 -1.6438125 3.0980976 -11.735801 15.395587 7.661013 -0.16934559 9.162049 9.813444 -6.259591 6.4433737 7.157744 -0.10537111 -0.8580275 16.572876 -6.3225374 -7.8986964 3.1608567 -14.604776 10.891543 -31.075832 -2.7174718 -15.752812 -2.1537304 -1.8959824 3.0972936 6.8506107 14.026485 -5.555885 -10.860636 2.2496147 1.7474074 26.655352 -8.507913 -13.538644 -14.196864 2.0245984 -1.0667051 0.15556487 -7.596151 9.286666 4.7698007 -3.0846848 -7.463143 -7.7161903 14.617123 23.374899 10.53541 4.2537117 2.7847488 3.387411 1.1104556 15.386757 -21.334997 -15.526594 -9.176278 2.2951024 -12.87976 -10.785787 -6.6413803 7.127697 -1.2417116 18.91041 -0.32496315 17.548828 -8.395666 -5.615528 3.6503625 10.808061 -0.5521289 16.721909 20.27584 -2.8448548 -7.910794 9.483805 -3.068061 -6.0697165 3.7600095 -12.276094 5.353799 18.19145 0.93169165 1.5178659 -13.060158 15.444121 4.108817 15.430401 -3.022533 18.384008 -6.6822133 7.5658555 -14.467953 -0.6496441 10.021916 5.0501456 6.7837067	(2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid. It is a conjugate acid of a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA(4-).
91666437	7.483307 14.341392 5.780243 -14.365529 3.9842107 -11.155167 -7.445433 11.930741 -10.840637 9.646616 16.841572 -14.083389 5.513495 -6.194824 -1.9245011 -10.341996 1.7662363 11.760212 -21.049334 1.2689382 -11.220599 -8.228848 -0.104563385 -24.457447 -8.152786 13.373783 2.4088058 19.099842 -13.589369 -14.486452 0.37195462 -11.348995 -4.6469245 12.753101 17.638607 12.406558 -6.396405 27.683744 -3.2008052 14.134055 -5.4812374 -15.95757 -2.5799458 -8.4719515 -21.512085 1.364015 -2.1418903 6.0197544 -3.4788523 11.174332 18.241398 7.9118176 13.244037 11.783157 11.109782 -14.800542 2.835287 -3.2371638 -1.8906791 -8.069473 -2.0552344 -20.505312 3.544557 25.004107 9.887127 2.259693 2.383006 -4.3327756 11.194467 -4.9714665 1.0919199 -0.89583075 -12.935647 10.904665 -4.786984 2.5098038 -6.899918 12.977317 4.6569633 4.817624 -13.072637 -4.5438547 -0.17046653 14.252361 4.2156835 -0.67849976 6.506155 8.0526905 25.423332 -13.977288 4.4973497 11.996457 12.770461 -1.2703905 -1.9787792 -1.5745577 7.609122 -2.3910148 12.001275 12.499903 11.748072 9.6076145 -10.736198 -1.8877603 -19.211859 8.453996 3.5373979 -1.781771 6.7712107 21.227486 -11.465505 6.3690977 -19.431149 -3.3113575 3.4058268 2.716541 -6.994935 7.9345107 12.140952 17.42523 25.51144 4.2444334 -11.453762 -1.4846536 11.486393 -33.675102 19.397154 24.48345 1.9813493 19.091787 23.931404 -13.2715435 -10.653557 11.786774 17.336315 -4.7742214 8.499227 5.6420054 29.037699 4.600021 -10.767267 0.5451747 -0.4759889 10.555001 23.317436 -32.461544 -7.480039 24.519299 -18.451649 3.1137998 6.252967 1.0840538 -16.2408 4.526756 -9.514153 6.906243 12.657419 23.18663 32.01946 -5.390163 -24.353397 5.244712 -13.072778 -14.727901 17.71853 -1.4407681 13.525841 19.550999 -15.011231 14.490956 9.806929 18.992605 -2.0585825 3.123054 -5.074571 -2.1232028 29.764582 11.556283 -20.707903 -23.934546 3.3053627 3.6795616 -10.354086 3.2401347 14.793082 9.084487 -4.0815296 1.6360953 9.510301 15.956044 4.8807592 28.21648 -2.6309907 -1.7129524 -1.3505218 2.5368788 6.6955476 12.88175 7.7738137 3.579521 -15.099671 -2.780053 8.163302 9.8237505 4.1056347 -11.556364 2.1460485 0.36768824 2.25818 4.943894 -9.901695 -1.8913724 10.583117 -18.386879 1.1528938 -1.1457887 -11.35256 -5.4117813 20.197306 -5.1319165 -7.451583 14.9066725 -13.342326 10.619232 -36.24355 4.868841 -11.397776 1.3704754 -12.160703 11.524855 3.437563 6.1681695 -11.11232 -13.417643 4.0850534 2.7275805 25.665426 -2.0456095 -10.60755 -1.3213454 0.31137154 -2.7664332 7.076943 -6.976366 7.187125 5.08756 4.111513 -3.8345647 -6.976706 17.336687 14.640247 -0.9340932 -1.1891354 1.0317948 3.6114104 -5.8761578 14.638816 -14.996769 -13.138266 -9.778598 6.738541 -12.422885 -2.3472853 -10.145031 14.095881 -0.49934834 2.7193813 -9.558277 16.550875 -8.643109 -10.040721 -5.3599963 6.7965913 3.6085672 4.982674 23.840662 -7.5301833 -10.818056 14.707727 -6.4557104 -8.923044 -0.15743732 -8.669827 -3.0808287 18.933355 9.113341 4.9353385 -7.3918104 13.218444 9.30052 18.963081 4.6773505 13.399997 -2.3326209 10.247937 -13.693375 7.4892564 1.6266545 7.554738 11.247922	N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as butyryl while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
3845	-2.2784054 3.2292695 -2.3998508 -0.4043689 -0.6654446 -5.160984 -3.5058079 2.35954 -0.66043395 0.065903954 1.7986283 -3.7796862 0.6414196 5.858777 2.4565904 -1.6408176 2.646096 0.71910053 -5.9531693 4.0036077 -3.3399873 -1.888665 0.4781665 -4.1671886 0.32828733 -1.7419546 -0.7314796 3.4306073 -2.1567442 -2.8596854 -2.1155798 -1.3786485 3.2204218 3.0802805 0.66597813 4.3495526 1.4392921 1.9129583 0.52887034 1.1529026 -0.5392565 2.580542 0.29310936 -3.2425318 -0.95305175 -0.5588487 4.6721287 -1.1957799 -0.21366158 1.7851714 4.5911374 -0.45879322 1.0975314 3.2623851 -1.4190506 -1.5742915 -2.3175497 -4.172454 -3.0360546 0.020915024 -1.0844377 0.39132506 -0.7798404 1.1250085 -2.7183971 2.2925267 -0.9972998 2.3829951 -0.7109343 1.4247193 1.6441407 1.9724312 -1.6756431 -1.1018021 -1.6437824 -1.8489091 -3.3632882 3.9424973 3.841751 5.6405716 1.1157024 -3.5755582 1.217203 1.0825329 -1.3315692 -0.99958694 0.21195164 -0.39780167 2.9393427 -1.6470913 -1.2850647 -2.9860651 -0.09229639 1.5279809 0.54805315 0.8572075 -0.32407242 -1.016788 -4.7709303 -0.38412577 -2.5382926 -2.6769106 -4.1538405 -1.8979924 2.860218 -0.47475922 1.0149572 -2.7757342 -0.13780323 0.69672203 -0.6700283 -3.098156 -2.9746635 -1.3961108 4.690946 -2.7651017 3.1323104 0.69545156 1.6488489 4.4625473 1.3585796 -0.79983526 -4.967309 -2.3245878 5.1762304 -3.2141767 3.8106008 3.2695718 0.045524277 0.99805784 4.0605583 0.7932038 -5.97518 1.3462435 6.193662 2.65209 -1.2653568 -3.3732069 2.282267 5.6268663 -1.79888 -1.790935 -0.6438675 3.8894606 7.238809 -3.0806906 -0.84747624 1.0030789 -3.196857 1.1825799 5.1897464 -2.0384462 -9.757132 0.57915837 -0.5501845 -0.3786146 4.0266175 -0.6000773 0.7299427 -5.5802503 -1.4560843 0.31049657 -2.7925222 -2.146302 3.8677578 -4.055743 6.252699 2.3224552 -2.6458404 -2.225698 -1.0523809 -0.8803334 4.5321307 -1.4037299 2.3502853 -1.5391928 3.3908505 0.8965248 -1.9918963 0.8035097 5.246515 -1.9148235 -3.6418576 -0.3378867 2.9592538 -1.7173016 -5.132113 2.4205413 -0.39159662 -0.5547919 5.968576 -0.9096293 0.34281522 -1.2221165 -4.3887577 -0.24072346 3.7364295 -0.99131083 -1.648864 -1.6383216 -0.6391664 -5.8467364 1.0774274 2.4079077 -0.612991 1.8402148 2.1204734 -1.8871373 4.524881 2.399874 -0.4057957 5.270507 0.9235053 1.2062538 5.415368 0.5223678 -2.0491686 1.538767 -0.48335862 -1.8787415 0.2909444 -4.814363 -4.7450075 -1.8599135 -5.2716956 -0.32226455 3.3991656 -1.4905918 0.7742932 -3.1272833 1.0644566 5.450818 1.1435767 -1.2583894 -1.9536464 -0.548363 -0.2843598 0.08733389 0.57868195 -0.47030783 1.1452645 -4.508676 -3.3576272 0.07574928 -0.35643202 -3.3097537 3.0795498 0.943628 -2.8228977 1.463215 3.4479747 3.116533 1.7237905 -0.63613135 -3.1481006 0.34302852 3.2806573 -4.036531 1.7274725 -3.9350264 -0.42369658 -2.5467517 -4.890944 2.3675458 -5.9306054 -0.21426548 -0.8504345 0.2063795 0.6896547 1.6516671 2.3130407 -0.56594044 1.1613009 6.746333 5.6637216 -1.9172482 2.5323324 2.713841 -0.57355976 -1.9632819 -4.9008937 -4.0999103 -2.3603785 3.6188805 2.2564328 -2.5466554 2.1403759 -0.07634256 3.490416 -0.6443898 1.5765914 0.023827247 4.9624867 -2.464849 1.2105954 -1.9934781 0.7872833 -0.58504534 1.6620657 3.0574687	Kynurenic acid is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by a hydroxy group at C-4. It has a role as a G-protein-coupled receptor agonist, a NMDA receptor antagonist, a nicotinic antagonist, a neuroprotective agent, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monohydroxyquinoline and a quinolinemonocarboxylic acid. It is a conjugate acid of a kynurenate.
7961	-1.7138002 1.1578811 -0.87347716 -1.1274295 0.4313721 -2.7307782 -2.5014272 1.7825567 -2.86962 1.1893158 0.6063905 -1.0547994 0.13788524 2.3409643 1.7314789 -0.6131388 0.6649868 0.05431482 -3.7256582 1.1876281 -2.550811 0.726056 0.31809217 -2.5233474 0.46026012 -0.78443444 -1.6236923 2.274482 0.365923 -1.1388775 -1.1722994 -0.47981313 1.1083066 0.10221419 -0.27276462 1.177603 1.2717277 0.4077368 -0.16816716 -0.65104824 -1.4333866 0.07957114 0.21919402 -1.6456772 -1.5060658 -1.2886962 2.99183 -1.0980817 -0.4606686 1.1513374 2.8819587 -0.16785298 1.4218676 1.5569848 -1.7272512 -1.0258528 -1.3694676 -2.3686101 -2.43043 0.24543777 -0.5031182 1.2010916 0.13330474 -0.48353043 0.07772866 1.5032998 -1.0533044 -1.4665143 -0.9956791 1.8013817 -0.27151528 1.8942243 -0.7831167 0.86413187 -0.766056 -0.46125832 -0.45767504 1.2954674 2.4398322 1.5533373 1.39711 -0.95054775 0.26233634 -0.4612719 -1.5631341 -1.4701109 1.4993328 -1.5847416 2.5500927 0.08941126 0.24662533 -3.47452 -0.0693077 -0.1518839 0.2996744 0.87331426 -1.3171467 -0.3116924 -2.1641915 -0.14729936 -1.3926425 -0.6042733 -1.5927495 -1.7075268 1.006733 0.80626273 0.27211332 -1.4875983 1.0280372 0.2605348 -1.0143536 -2.5186765 -1.9656976 -0.9067099 2.3093662 -1.6265073 1.7644849 0.69234604 0.9058119 1.6145164 0.043867197 -0.76048034 -2.328431 -0.43533146 3.1887355 -2.6429083 0.7647245 1.7517916 0.32624546 0.36425745 2.3466794 -1.0559384 -3.1973019 0.28927356 1.928072 1.9410788 -0.9955236 -3.3083463 -0.38825548 1.4755392 -1.3991275 0.2633512 0.10228798 1.930445 4.2843947 -1.813303 -0.12735115 0.5733046 -2.7515512 0.70479214 3.6583261 -3.3185987 -5.5507016 0.63590336 -0.24304284 -0.33695397 0.95777273 -1.1732072 -0.40328008 -2.657227 0.539727 -0.8385751 -1.6685815 -0.6971052 1.3688892 -0.58742386 3.2716937 1.0798547 -0.37719932 -1.3137041 -0.059046734 -1.023749 3.0830278 -1.2613745 3.073161 -2.4991374 1.2001595 -0.9200079 -3.0935943 -0.14501172 3.6462796 0.40945363 -1.2683753 -0.62312114 1.9571109 0.26886684 -3.2252176 0.9480549 -1.3083262 0.055107437 2.9440587 -1.6288601 -0.49626264 -1.2644012 -3.2921152 -0.88238513 1.5491625 -0.2895397 -0.56280494 -0.13612485 0.92225295 -4.3413 1.9745704 0.7518939 0.6663054 -0.17908107 -0.27107978 -1.0851098 2.0020013 1.3160595 -1.6606181 3.8994446 0.48071048 1.2711757 2.8899636 -0.053343557 -1.1896995 1.0261925 -0.16635624 -1.3521416 1.9026731 -3.836547 -1.7435387 -0.9242585 -2.8745236 0.4391827 2.6666946 -1.3247676 1.095344 -1.8491642 1.23516 3.063682 1.5786871 0.49912834 -0.8563714 -0.7132874 -1.5723581 0.20469102 0.81121314 -0.14480712 0.5706011 -2.6139827 -1.2033908 0.6239878 -0.33513227 -0.77630246 1.3601009 -0.14852732 -2.1832778 1.8528464 0.57116896 2.6828353 2.7009196 -0.7122076 -1.6767356 0.45601472 1.5003048 -3.0558932 0.8603502 -2.0474474 -1.258251 0.15254833 -2.140826 0.59182864 -3.29101 -0.9066372 -1.5867152 0.7469841 0.46466 1.9445078 1.3173418 -1.6735729 1.159799 4.502172 4.510879 -2.0835433 1.478333 2.2847815 -0.75415456 -1.1433303 -3.0088847 -3.9399283 -3.4892778 1.6895502 0.80096716 -1.2300513 2.273534 -1.467778 1.4835554 -0.47000507 0.45950317 1.0507513 2.646356 -1.9042351 1.3047655 -1.2792003 0.88276696 0.8369117 0.84168816 1.055396	Bromobenzene is the simplest member of the class of bromobenzenes, that is benzene in which a single hydrogen has been substituted by a bromine. A liquid at room temperature (m.p. -30℃; b.p.760 156℃), it is used as a solvent, particularly for large-scale crystallisations, and for the introduction of phenyl groups in organic synthesis. It has a role as a non-polar solvent, a hepatotoxic agent and a mouse metabolite. It is a member of bromobenzenes, a bromoarene and a volatile organic compound.
73416264	3.6357179 8.188002 -4.4083776 -3.9144976 -2.6162958 -7.020867 -9.399906 0.7765848 -3.7927976 2.7011395 5.3905745 -5.3705955 -0.24725218 8.925443 0.14529443 -0.30538952 6.0232863 1.0172876 -6.8696055 6.499281 -5.6717253 -0.9894693 -4.1277895 -5.951882 -3.2303817 -1.7233033 0.013768017 10.23799 -1.3247435 -2.6992538 0.4133537 -0.09683887 2.296917 5.0198636 2.2889726 1.8412101 3.5409806 2.465492 -1.7324322 -0.51998377 -4.8288054 3.1866899 4.6873 -2.4227598 -1.2335323 -2.294976 7.502128 -6.6200666 -1.1525557 0.4569184 6.436147 -0.41845942 2.0069623 1.1847821 -2.7687657 1.9383607 -0.7211156 -2.6146097 -4.577327 -1.9364117 0.20193589 -1.0956976 -0.65033185 5.099921 -2.8213832 3.143223 0.36564752 0.76090324 0.2935722 2.3748085 -0.15998386 6.940734 -2.5285077 -2.0541856 -1.2429242 -4.4727955 -4.69243 7.628867 10.027413 7.506532 -1.2519101 -4.3516273 -0.9198343 4.634189 1.9136815 -6.7627106 2.4729 -1.8565342 14.3709 -3.8871517 -3.0333457 -7.556311 -3.3913965 3.1567693 -3.7425659 5.332363 -1.218837 -1.9205444 -5.981496 1.0763955 2.2977438 -9.275781 -7.2339745 -3.4659927 2.6931098 1.6092304 -3.983964 -5.133751 -2.4069421 5.2666306 -2.5738125 -3.7665124 -1.6600214 -0.5486441 7.663303 -6.366935 1.2659329 3.5737574 2.0944808 6.3269567 0.9701659 -2.371133 -4.081458 -0.19720644 7.1828213 -8.952298 10.510024 7.6545086 -0.37902844 4.859463 6.6979613 0.29823798 -13.482865 4.883638 10.799446 2.8353832 0.64409274 -1.3482196 3.4430077 5.6336007 -4.625507 0.018738933 0.49228603 5.3157606 6.2671595 -7.880876 -4.1735907 5.1772776 -5.3370595 2.3853865 3.2233949 -4.3686085 -7.7277455 1.9007821 -0.02225484 -2.211215 5.503924 1.7608504 1.5132084 -6.800831 -4.517428 -0.75649565 -7.9836144 -4.7553678 -2.7410977 -7.016683 11.243745 3.8918023 -2.387575 -3.1295729 -4.168821 -0.727594 8.067507 0.61808795 2.232974 -4.0228543 2.6065035 4.6664386 -6.472132 0.50922483 7.8645506 1.6329849 -6.143976 -2.2018993 5.67104 -0.62743205 -5.9720836 3.7040102 -1.2548052 2.699166 10.930977 1.0381118 3.6953766 -4.801116 -4.2292986 -2.4818296 4.8238845 -0.675889 -1.3213652 1.3357265 4.906333 -5.9710555 3.0826526 2.83498 2.7629147 3.8935297 1.6662037 -1.2307782 4.833461 5.786984 0.23394792 4.3644915 1.4013056 2.6638901 7.0650043 3.2671723 -1.8555306 -0.7902756 -3.7903628 0.3267979 6.9694233 -6.970144 -6.0058255 -5.053108 -6.314052 -1.5908543 4.5318375 -2.5487216 -0.3032001 -0.46902522 3.1049693 6.820793 3.1248937 -2.4910595 1.2036717 3.8224726 -3.256868 2.9451008 1.2449815 -1.2493865 -0.266334 -7.1046534 -5.286963 2.3822858 -3.5861049 -2.7172906 3.7632155 4.932536 -5.578111 0.72469646 3.9822946 7.241727 6.0625153 -0.4550771 -6.760446 1.1619639 5.0762024 -4.07245 3.7922099 -5.417611 -3.1743898 -1.834567 -5.0732265 2.051897 -9.461095 -2.3375823 -2.6411092 0.49504817 3.5953803 3.7945027 1.2368429 -2.333151 0.270358 9.569214 11.112924 -7.569139 0.2831276 0.8060186 -5.7349815 -3.916411 -11.654192 -5.272667 -6.034868 5.1745033 1.7018536 -5.1656775 0.67356247 -0.84507763 3.5192444 -0.06867249 3.4545627 -0.48323953 8.612995 -4.439107 0.9530418 -9.46447 0.35785216 0.53308296 1.1342827 4.212948	(R)-prasugrel hydrochloride is a hydrochloride obtained by reaction of (R)-prasugrel with one equivalent of hydrochloric acid (the racemic salt is a cardiovascular drug). It contains a (R)-prasugrel(1+). It is an enantiomer of a (S)-prasugrel hydrochloride.
132282071	9.7681055 22.094728 8.002908 -10.696658 6.6481123 -29.724634 -5.953821 17.27108 7.06591 16.005396 19.339918 -15.4146805 -3.5869935 9.791539 7.0330353 -10.855902 7.605731 -0.25642136 -41.213955 15.074481 -24.378685 -24.451197 -21.336258 -22.226736 -21.655989 11.076552 5.105866 23.930317 -9.798664 -17.939592 -0.17706515 -4.0368614 2.3946164 19.394104 28.505573 10.327329 1.1996907 26.340567 -2.046368 6.2070246 -17.530935 -3.1322896 -3.4712331 -8.057758 -19.635048 1.0484227 7.3702984 0.97448033 -4.2683787 14.32882 26.621199 -2.2376604 18.237408 10.388921 23.515839 -7.660637 1.4805932 1.2900609 -9.359895 -12.676983 5.7726684 -15.674277 8.334206 19.772919 -1.8133028 -1.5392021 8.362383 2.7604165 7.103702 -3.8902793 0.9713018 8.075914 -24.499733 11.12028 -2.5127506 0.8804653 -24.667719 13.687729 7.179223 8.270211 -15.452307 -13.396175 -1.460088 10.730888 5.0929008 -4.3453836 14.562746 8.820912 22.621943 -12.46599 -3.729995 1.6623349 9.109672 2.3736424 -9.409725 -1.8285415 17.073164 -2.5664136 7.6491556 4.708493 14.646341 9.372905 -15.131884 -2.3840475 -1.7724011 1.4382793 0.4198848 -3.5083487 9.146994 26.745106 -22.892002 -1.7148788 -13.172414 -3.6594267 21.263674 -3.449209 -5.692828 3.2783697 19.529797 17.971893 26.380733 -1.3680441 -28.814598 -2.1476107 15.583199 -36.596012 35.431587 21.308216 -7.104341 25.090305 16.009752 -3.2846837 -23.433796 24.299763 32.45238 2.391353 12.301399 -0.07823655 33.666306 20.183956 -4.7872014 -5.357393 4.4960885 18.849426 35.054184 -29.082724 -9.404199 35.97633 -28.761366 3.024194 17.860102 3.3609478 -26.151436 2.4961448 -7.9453473 7.7422285 23.8499 26.36347 32.53295 -13.167919 -22.753143 4.2592483 -24.149044 -13.123642 13.228047 -11.702147 35.127888 19.027796 -23.285662 1.2915968 10.973653 18.964657 11.197244 -7.379906 -0.43819356 -7.485675 31.54838 14.526286 -4.0066624 -9.968565 -0.48546368 0.51564133 -12.447201 -2.7608933 14.069404 0.9829519 -3.6178746 -5.7219157 5.4565115 2.58927 17.227411 19.521555 2.3544414 -2.4142337 -6.474405 8.095443 4.1570997 -1.3105943 0.5655397 0.8082427 -11.005402 -10.351203 14.574231 22.449722 5.217631 0.1789078 2.068594 -3.803823 12.449322 14.591201 1.2398257 1.6136684 -0.7845185 -2.279718 -1.8179623 12.666473 -5.578081 5.771045 15.484311 -3.091255 -3.8540173 -5.723984 -11.409368 10.896187 -23.981537 -11.942552 -9.143428 -0.10515866 0.815515 1.3400881 -0.9506421 14.396967 -5.7636585 -7.682074 0.32459837 1.6917645 25.923248 -5.377267 -7.515471 -7.4333854 5.7576184 -2.2712612 -0.9734404 -8.2645 16.194006 2.0046413 4.2733474 -7.9874907 -4.911499 1.1795293 17.359522 8.021745 4.382292 2.6834383 -0.20866138 9.1330385 8.6366415 -26.711254 -9.005418 -4.915854 -3.7009857 -11.059973 -3.5177588 -5.3601956 9.289352 -5.471747 8.77606 2.1026285 15.190056 -7.6133785 -2.7218246 4.9236617 15.205654 -0.69620013 25.828102 13.054193 -1.8724935 -16.855423 4.405512 3.2824626 0.40926316 -8.504823 -9.727614 -0.23736791 17.64342 -10.180091 -2.4139311 -9.888169 13.83899 -0.99633 18.633018 -0.9777455 21.698673 -6.6015687 6.468912 -22.773632 -1.52908 7.893899 8.697081 10.808446	Oscr#19-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#19-CoA; major species at pH 7.3. It is a conjugate base of an oscr#19-CoA.
2375	-3.5087688 3.7752202 -3.6588893 -0.93049914 1.4147569 -6.613752 -10.533864 1.90414 -4.778079 6.3251743 7.639551 -4.508012 0.8642476 7.6241636 -0.5259268 -2.8920844 8.945741 -1.1592202 -15.115087 6.7427397 -10.512558 -1.4411232 2.7049067 -10.235526 -3.0873332 -2.3041828 2.2851796 7.481008 -2.2309442 -4.3658485 -3.4159813 1.2628403 4.7081337 9.998809 -1.4134438 5.50048 10.35298 3.8675656 -0.5627054 -1.275699 -3.905162 0.45962027 2.5296402 -4.4092207 -8.126506 -4.097962 11.150361 -6.4600534 -2.479505 2.4639652 8.723175 6.9641232 7.965706 2.5833385 -4.2049475 4.5658364 -0.8387947 -6.4466305 -5.2683744 -4.2649794 4.396089 -0.028093453 1.183119 1.1524371 -2.2426038 3.3442218 4.0888553 0.6311996 1.4646394 4.7315364 -0.18823814 5.872834 -2.2916667 2.295858 -6.5582104 -2.1681163 -3.1177905 3.9028485 13.019266 5.9875193 6.3934174 -3.7054274 -0.7394274 2.9071116 1.0193299 -5.4963083 1.2581933 1.9012697 12.033482 0.34857342 -7.3761253 -13.003303 -0.39299726 2.7300975 1.6205319 3.0618713 7.208871 -2.5794044 -8.270472 6.010071 0.30836385 -1.4255893 -2.34678 -0.95517397 -1.0303093 4.370968 -1.4927301 1.622822 2.0632136 7.546121 -9.735289 -3.322742 -2.0873747 -6.7036753 0.5521421 -3.6099708 -0.31857377 4.1732025 -1.4273485 7.578681 5.1737847 -7.752345 -6.1903415 -5.630171 5.246463 -6.2541723 10.92475 7.7960067 0.76016724 7.126587 8.430319 -4.7133827 -11.95827 5.446518 8.451512 4.323934 -1.0980462 -6.223494 2.5150857 4.4648824 -3.818625 1.3198107 6.265925 6.9703517 13.602687 -13.465388 -8.516156 7.0860386 -9.3515 2.4519324 7.5632534 -11.707611 -6.2047515 5.8607526 -2.7660284 -2.1787262 4.335301 3.4406998 0.6008937 -4.575889 1.0338533 -1.7959859 -6.184384 0.17825851 0.90373164 -5.488715 14.557937 3.2826476 -5.144828 -5.688626 -1.816432 -0.8067625 12.22908 -2.5967963 10.130157 -8.275645 11.397094 1.5569865 -8.089834 1.9142395 13.293204 2.0816493 -3.0320911 -1.6584356 8.012124 2.4941428 -10.758581 3.4279406 2.1702077 2.979943 15.703293 0.8404932 -0.08035621 -6.7081947 -1.6798948 -2.6395414 4.6221476 -1.2528992 -0.7119353 2.0347571 2.3973184 -9.398288 3.5704043 2.8237786 -1.6826563 3.582773 -3.2972164 -3.951667 8.915734 4.526204 -3.112163 11.366852 2.1139886 5.285471 10.915508 5.457031 -6.5119247 6.3138537 -4.430879 -1.5357822 6.21875 -9.343395 -11.03699 -5.927383 -8.651546 -0.9266746 4.7871614 -0.24548458 5.144425 -0.5710643 3.4826837 18.651588 1.7458663 -2.9011772 -2.9179769 4.4176846 -2.708686 4.8300014 0.7987265 -2.8370419 3.5521758 -4.2547207 -3.3508244 4.614675 -1.634608 -0.9671917 9.714673 1.1289107 -10.482887 2.6019459 3.4075708 12.669501 12.98473 0.518458 -12.023965 -0.1259229 5.1558166 -7.993616 2.6561372 -6.858852 -3.1159062 0.14095864 -4.79422 2.3743823 -7.724892 -5.8216395 2.1165564 2.203525 3.0824819 2.801483 5.238868 -1.8437704 4.42726 11.751834 18.541012 -7.9559827 1.4433492 7.7762513 0.6508082 -2.4181793 -14.549795 -6.7250414 -11.900293 8.139455 7.103597 -3.1580515 0.7764958 -6.782614 5.214672 3.0630734 8.890159 2.3698637 12.373499 -4.723546 3.0692992 -10.326643 0.9044337 9.748517 6.102564 5.5895066	N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide is a member of the class of (trifluoromethyl)benzenes that is 4-amino-2-(trifluoromethyl)benzonitrile in which one of the amino hydrogens is substituted by a 3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoyl group. It is a member of (trifluoromethyl)benzenes, a monocarboxylic acid amide, a member of monofluorobenzenes, a nitrile, a sulfone and a tertiary alcohol.
439700	-0.14873461 2.1243649 -0.95657086 -1.8916011 -3.2661614 -3.6007466 -0.03748949 1.1848813 -1.7786767 2.162992 0.57394964 -2.9776063 0.9726629 0.10229027 -0.84463763 -0.52036655 1.1920879 -1.1210988 -3.2303758 2.0195258 -2.574668 -3.3629098 -1.792837 -3.9318416 -2.3625827 -0.39491886 1.2599748 3.1266096 -1.1274254 -2.31237 -0.96971774 -1.1779674 -0.05222582 2.85416 2.071859 2.4443214 -0.7888211 2.2800386 0.24618673 3.9347234 -1.5487986 0.88611287 0.63447386 -0.2006346 -2.4471061 -0.1004619 0.38525057 -0.022200793 -1.3898294 1.6532187 3.2692583 0.48140827 0.4563681 1.99613 2.4737592 1.3827916 0.5482592 1.166161 0.6523887 -0.8797538 0.078862995 -2.6903787 0.5975927 3.8622105 -2.6817262 2.7076583 2.2944682 0.7835302 1.6969652 0.6009969 2.081762 3.878656 -3.235114 -1.0363219 -1.2563922 -2.1423032 -3.6311865 0.42562205 0.73013407 2.6057887 -2.9478004 -1.4701753 -0.7314574 2.611746 1.9357713 -2.9547675 -1.5888681 1.3489677 2.3932283 0.6281527 -0.79293436 0.2034356 0.14601617 3.297092 -1.288475 1.2990067 0.878244 -1.8302532 -2.2678823 -0.45159525 2.0578916 -1.3326768 -2.9005377 -2.1441169 -0.9338209 -1.1116855 -3.5945373 0.2749017 -0.7347658 1.6925803 0.19699213 -2.3534563 -2.5339572 0.26489305 -0.7819172 -0.91970545 0.8553617 1.8816363 1.196134 2.2264855 -0.089565486 0.2754055 -0.8044333 -1.340255 -0.31901675 -1.4192617 3.4312668 3.2100492 -1.5405282 -0.17785472 2.3308372 0.40363428 -4.4639816 1.6777325 3.0135994 0.4334048 -0.78975886 0.68418086 6.2627506 -0.18317908 -1.6837093 -0.4321447 -1.0566181 2.7119074 3.6452067 -5.4451766 -1.4012727 1.1615994 -1.2278824 1.3153278 -1.1203271 -1.3853002 -3.3642855 1.6289723 2.746396 -0.15266725 3.1482081 2.458859 2.3563995 -0.89613295 -3.3729596 1.373816 0.40235227 -2.7812858 -1.9865214 -2.3786025 4.2205606 2.3270564 -2.0734198 0.20801756 -1.2519634 1.6039366 1.1504855 0.88062936 -0.3721377 -1.0931334 4.448078 3.4065058 -1.7665806 -2.9065526 2.984089 -1.3224248 -3.1974466 0.7118528 2.6714585 0.56869936 -4.0314407 0.2671237 1.5359328 1.3323038 3.4061036 3.0850554 2.3848388 -2.0921016 -0.90491444 -0.14464691 3.5672333 1.198673 0.9510052 -0.34375697 -3.2568305 -0.08837044 0.98172814 2.715683 -1.9170562 -1.2398629 2.719116 -0.26741615 2.6404986 1.9311275 1.0736201 0.42904383 -0.43288076 -0.9374273 3.0107453 0.013367169 -2.6336677 -1.9958332 3.952895 0.30117986 -0.64028364 3.012856 -2.6140258 2.5899663 -4.9616866 1.0133414 -1.8576354 3.3229477 -2.5705557 2.0849376 0.75474143 1.9251808 -1.7461455 -1.7471411 1.6749758 0.5719264 1.1513017 -0.9107512 -1.870058 -1.5633022 -0.25457364 1.5902492 -0.0793592 -0.42311198 -0.018293008 -2.6274705 -1.0430199 -0.3546778 -2.20237 -0.9508566 3.0004997 1.3715391 -1.684036 1.3092407 -0.2343686 -0.03782307 2.267613 -1.1503307 0.95021325 0.4767931 -0.19296338 -2.5537262 -0.712645 -1.8972237 -1.6439452 1.0069001 2.5116467 -0.3221454 1.1262846 -2.083175 -1.8781824 0.56377995 1.0249591 2.3662093 1.5417732 -0.9685091 -1.1339968 -0.30550048 -1.3046294 -1.4604447 -3.8348017 0.5759208 0.50597847 0.0980268 0.73493636 -1.4454782 -0.4178871 -0.18393779 1.2328422 0.5054478 4.35051 -1.5426432 2.3272834 -1.7922143 -1.6918507 -3.0369096 -0.07779269 -0.4155873 2.5674398 2.1281655	2-methylene-3-methylsuccinic acid is a dicarboxylic acid that is succinic acid substituted by a methylene group at position 2 and a methyl group at position 3. It is a dicarboxylic acid and an olefinic compound. It derives from a succinic acid. It is a conjugate acid of a 2-methylene-3-methylsuccinate(2-).
44224041	4.3602033 14.488175 -9.920038 -38.984188 -16.99088 -12.897183 -13.913823 22.813902 -16.687475 35.11531 29.713144 -22.975811 29.636822 13.931314 16.174067 -32.10506 20.86713 5.9230356 -54.672676 -26.120588 1.9298313 -23.346975 -19.985268 -41.527523 -18.843319 -3.0150366 12.838628 72.18076 -23.837652 -29.068758 -8.236273 -0.41931766 12.689354 10.375633 43.461746 21.099276 -1.6174307 23.63802 0.82885563 0.59405756 24.205193 -16.798267 -1.3344548 -33.02931 -39.73809 17.067902 0.18490033 8.620407 -6.7107224 20.210983 33.046246 -15.887904 38.55122 39.914356 25.728127 -15.548328 -14.7434025 -13.066302 -6.0744176 -31.258368 23.084488 -30.203981 5.525624 51.006382 -17.873573 17.295135 11.707892 -16.444265 38.50306 -0.8871219 22.494644 19.304482 -51.793716 12.076117 -14.149016 4.7907925 -28.947649 12.415177 18.81872 -21.395805 -27.374157 0.88799536 -12.782468 19.452679 6.8932133 0.9782255 8.36197 -9.7258415 31.798178 -12.329983 -5.792405 17.151794 44.105545 5.109008 -1.5822426 -2.4468915 27.37102 0.020954922 19.214243 -5.892113 15.944524 -0.36140156 -33.865322 -19.969204 -23.127348 20.751362 -2.9810185 -7.839742 27.896105 22.922224 -17.919306 12.168328 -50.148155 -6.7609005 -13.927098 -17.572727 -21.636251 14.6755 26.158054 54.058456 42.62771 7.3670883 35.11094 19.6869 7.934272 -68.90081 40.131214 41.8814 -8.247757 40.733086 28.374615 -10.515564 -40.8476 26.867008 42.62129 -12.187302 -2.1501572 15.323227 82.09609 40.189186 -31.624363 2.1645763 -5.465125 32.276287 27.373018 -104.197266 -13.030114 17.742031 -64.406624 10.10117 -23.521336 -2.1691258 -69.346825 29.508715 16.788643 -7.7146754 28.696619 56.372112 73.753494 -28.66421 -65.477554 18.40902 -14.407098 -40.904305 14.788645 -4.945774 8.72248 45.9517 -32.14553 11.776208 19.615286 46.02642 -5.40514 17.366888 -27.65164 -15.655564 54.829372 38.469765 -25.53195 -27.269588 0.5309495 1.5230471 -33.644558 -3.9295578 41.362984 15.414847 -20.12427 2.3140266 2.2236824 11.146303 2.5324547 60.10384 20.239569 -19.151907 5.167597 9.210657 32.66292 3.894103 8.970688 20.786263 -7.762927 2.1703987 24.622957 23.731985 -4.6224737 -11.7617655 11.773649 -16.875212 14.620912 4.5833607 -28.736496 18.05855 2.6660986 -42.851845 19.990772 -12.842829 12.001442 -4.4899855 40.647938 -10.047108 -3.3314648 42.891243 -32.804173 21.80803 -58.915802 27.14899 -18.567303 12.96431 -2.830067 13.025213 6.1336055 11.086443 -21.72242 -27.46324 15.010697 6.758292 20.61732 -26.60919 -20.525454 -37.202065 -8.083026 18.275373 1.0198462 -17.702766 -8.712012 16.728148 -1.9581454 -1.7364467 -15.736086 40.535645 15.687342 -5.0028954 2.8624501 6.5781426 8.872567 -13.425154 25.560371 -29.878294 -16.003725 -12.982944 -8.212069 -49.04785 -20.698128 0.9628908 5.315055 31.107746 20.174028 13.603742 21.027985 -13.934766 -23.378511 -10.619278 21.444498 11.8565645 2.055235 37.010593 -4.3901367 1.4948916 20.030634 -0.9863417 -45.73654 43.42628 -30.44607 -10.17407 30.069939 -7.296938 -5.651962 -9.929523 48.19231 35.25521 38.039078 15.366605 23.817612 12.2111225 -1.5759807 -26.63741 10.340629 22.354433 13.921076 10.563165	Icosaprenyl diphosphate is a polyprenol diphosphate compound having twenty prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
135424353	-0.19990744 3.410798 -2.9062548 -1.4714557 -0.22596782 -0.42494273 -1.805553 3.6132774 -1.0344591 1.8356764 3.44197 -5.8554688 1.852448 8.098336 1.8551217 -2.598283 1.7606094 -0.29040328 -8.80418 1.7080363 -2.8461452 -3.5868597 -0.46052596 -4.4177036 -1.8129023 0.5938605 -0.17300151 4.105937 -0.5094569 -5.509742 1.4235101 0.42214626 -0.13536584 5.944895 5.137375 3.831789 -1.0382073 4.596411 -0.3431964 -1.2213116 0.85320425 -1.0460057 0.101480275 -4.7951317 -2.5945191 0.807955 2.2334287 -1.5652831 2.479753 1.9070626 3.0986896 -2.536496 2.6035743 3.484106 1.0638565 -1.7539017 1.241557 -3.923677 -2.8866336 -0.8355822 -2.5837164 -0.8072312 1.595545 5.868905 -1.6992326 1.0478387 -0.86408585 1.2671041 -0.54940367 -0.43939555 -0.024808303 -1.5047997 -4.965105 -0.8492651 -1.3481592 -0.39158762 -1.1145234 3.7446818 4.8728504 3.450829 -1.3426908 -2.0854554 1.85429 2.9345257 0.038837314 0.91662276 2.6781068 1.2706414 3.0669587 -3.097946 -1.8604907 1.5527792 1.0976921 -1.2329988 -0.29849052 2.1609259 0.2360209 0.29608172 2.1252363 0.6596519 -0.46980074 -3.387377 -3.089971 0.09087957 0.3419885 1.9239349 2.3015544 -0.6821259 -0.96250784 1.5953182 -4.0237927 -0.026392043 -5.0609894 -4.6071053 2.8693225 -1.6353989 2.2034533 2.4552681 0.878264 5.2552133 4.963752 0.49385047 -3.8039327 -1.3002256 3.4511688 -5.891508 6.509218 2.1123376 0.7489949 4.4157057 6.391439 -1.016468 -7.9148617 2.9554253 6.9143014 1.0761248 2.515143 0.3470176 6.0727777 4.5365043 -3.3892696 -1.4441873 -2.2673006 2.3179758 3.857993 -3.1476927 -0.75897276 3.1194735 -5.1086245 0.9631647 1.9974797 -0.7959714 -10.50054 1.5992782 -1.9735898 -3.3467863 3.6427443 1.28849 3.242686 -5.1930375 -2.1182168 1.3166941 -6.0775943 -2.1932716 3.1613834 -2.74679 5.1920714 5.637105 -0.7885123 2.1899555 1.698539 1.555842 2.8185213 1.1212869 0.8128661 -1.9503804 4.453586 2.3076797 -2.5688326 -0.07402739 1.8662457 -0.6423099 -1.641157 -0.5853457 3.9567442 -2.8367612 -2.8944852 3.7697062 0.26020467 -0.7019469 4.609682 3.6352928 -0.95039403 -0.68202114 0.24657199 -1.1152314 -0.58519655 -1.5731236 -0.22221155 0.8917371 1.8194743 -3.4444098 1.2514853 1.1587101 -0.34124678 1.5515894 1.0724728 -1.460916 2.6725092 1.3807093 -0.71945214 4.4912114 4.660445 1.6460825 3.5496805 1.5181158 0.6628941 3.3975992 -0.8776709 -0.9483658 -2.071841 -5.3019843 -3.9042454 0.81258285 -6.014567 -1.466347 2.5794508 -4.0907097 0.36317304 -3.1482556 0.46006224 3.1289887 -0.60713553 -2.7932692 0.13456899 1.5611994 0.8229993 -0.9335649 1.8054831 0.21559165 0.8140036 -2.6977952 -1.0373986 -0.5708623 -1.0803682 0.05143161 3.3758528 1.1020846 -1.0198727 1.2540048 2.9408987 0.22039792 1.5551028 2.765875 -0.74318314 -0.40644592 2.9168189 -3.6573687 -0.3003838 -3.5962725 1.3221942 -1.6980414 -4.3866863 2.0324142 -2.0564167 3.2132392 0.57080024 -1.0327437 1.8059707 3.1785035 -0.1771917 -0.6359953 1.440724 2.70189 3.2838917 -2.4040084 0.7583395 1.7647117 2.5199018 -3.2817612 -4.1889944 -2.313612 -1.8680223 2.9734793 2.2090476 -0.54571205 2.4896684 -0.8363243 2.8617792 0.31988075 0.8439992 -0.057482287 4.7716265 -2.3362997 0.22769517 -5.0287824 0.9949417 2.3710232 0.7522182 1.0639212	Dimethirimol is a member of the class of aminopyrimidines that is 2-dimethylaminopyrimidine carrying methyl, butyl and hydroxy substituents at posiitons 4, 5 and 6 respectively. A fungicide first marketed in 1970, and used particularly in glasshouses to control powdery mildew, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is an aminopyrimidine, a tertiary amino compound, a hydroxypyrimidine and a pyrimidine fungicide.
16667346	1.5154724 13.39655 3.2215447 0.9048437 2.6553133 -22.385912 1.3397332 6.7322416 13.704771 3.4688752 4.1515884 -8.480169 -7.8163347 13.145933 3.303421 -4.772487 4.3777933 -3.3032076 -25.768412 12.602129 -10.641709 -14.554065 -13.061859 -5.6018333 -11.31995 1.5937401 -0.45163873 8.252058 -1.7142289 -8.817931 -0.6513197 -1.691916 4.1032314 8.940467 18.22621 2.067142 0.38718054 9.226575 -0.2626256 -1.6293148 -10.725632 4.950256 -1.8083655 -3.5957825 -7.748025 1.6131176 3.3413856 3.9675455 -1.1477438 11.051051 13.952942 -3.664496 8.825922 3.524722 13.765317 -3.9960065 -4.112572 0.5558512 -8.309825 -3.2743073 3.811718 -5.7430506 3.044818 5.97975 -4.995861 1.3058648 3.7351723 4.6002626 2.8739479 -6.8769107 2.7563157 6.1806965 -10.89124 5.335626 -0.24119031 -3.6018734 -16.717491 11.514179 0.9842852 3.9560025 -5.4188814 -10.853772 -2.2952135 1.6803322 0.12160252 -1.4322118 13.128861 5.9123235 8.663426 -6.0412006 -1.7526609 -2.117286 2.3028708 1.6484008 -5.4340434 -1.7901622 11.323165 0.6348574 2.2173603 -2.367739 7.014566 3.2410238 -15.025671 -1.331247 6.758321 0.71503913 3.0401158 -1.1890439 3.3252103 9.375991 -10.192631 -0.5967305 0.65390766 -2.0947125 16.881704 -4.618549 -2.7179627 -0.5826988 12.321281 7.9127765 13.23036 -0.16751863 -19.540499 -3.1918712 7.904579 -19.48493 19.170568 11.191671 -5.80744 12.922418 3.5294094 3.743461 -13.962302 14.308717 24.666388 4.1327376 11.113422 -0.87392926 15.763791 15.460872 -2.4300075 -2.3111808 3.5992498 6.490421 24.920145 -6.8688974 -4.7106385 20.144049 -13.685353 1.8741642 13.091011 3.9983501 -18.37654 -0.7301182 -0.38921753 6.601376 18.0624 11.765361 16.481438 -6.8742924 -13.131634 2.2932136 -15.454808 -3.3617446 6.4426064 -8.268532 28.62033 6.759308 -12.975489 -1.8765948 8.667314 10.384121 9.953468 -6.125833 -1.8615646 -2.1280382 15.495037 8.537648 4.218257 2.8131871 -7.721226 2.1546192 -9.54505 -2.1521757 3.6462014 -5.552089 2.5406466 -6.378473 2.0178645 -4.6574764 9.98162 7.356659 3.4218755 3.1299329 -4.4375696 7.4233227 3.6397998 -2.3909862 -4.2400746 0.4523694 -4.0718417 -6.230596 7.1673007 14.010588 8.306558 4.2164955 -0.7593521 -2.5060222 5.418185 10.762952 3.4647434 -1.075525 -6.9671807 1.3036587 -4.876535 6.4772816 -1.0809946 3.9704661 7.3698316 -5.725947 -4.330461 -8.947966 -3.4524102 5.6512675 -5.8173456 -11.729428 -7.7806497 -2.2504783 3.854957 -1.9080604 0.58240813 6.239785 2.67024 2.5447412 -4.173915 -2.1621652 13.2546 -1.8122418 -9.096224 -5.6159115 0.37850744 -5.8170857 -4.856969 -3.6407514 10.195799 0.39803323 2.773671 -5.1091976 -1.4628824 -2.0761988 6.7630343 5.414768 -1.3515364 3.6615078 4.7473717 10.871443 -0.6848295 -16.045698 -6.8729663 1.8164691 -5.3781576 -4.1555862 0.512861 0.04483792 2.028456 -5.3408566 4.7257414 2.6603248 6.09168 -1.7621902 1.9121057 3.3609476 4.323002 -2.400481 17.225855 13.383127 2.139874 -9.972368 3.7189043 5.7736225 3.3323333 -8.48425 -5.3189726 -0.114032626 9.727019 -10.20817 -4.4763713 -8.011896 9.736896 1.6557946 3.8636494 -3.90878 17.402384 -5.0760045 4.730931 -11.291321 -5.3826265 -1.123549 6.038878 6.685077	UDP-alpha-D-glucose(2-) is dianion of UDP-alpha-D-glucose arising from deprotonation of both free OH groups on the diphosphate moiety. It is a nucleotide-sugar oxoanion, a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-) and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-glucose.
23651872	-0.20177957 3.437861 0.19127196 -3.985644 -3.321633 -6.2023597 -1.8223288 0.2445767 -2.2436035 3.0584073 2.5158186 -4.348551 1.8409879 0.6877898 -1.1416878 -1.9321041 3.0847735 -0.23083232 -5.3852744 4.065466 -2.1902695 -3.3194225 -1.0066115 -5.8186293 -3.3818731 -0.9005653 1.3520308 5.568222 -2.011366 -3.6527083 -0.8922579 -2.4410555 -0.88687766 5.047438 3.0867496 2.9957862 -2.7391312 5.625721 1.5391574 5.037483 -1.1900488 0.95166063 0.29935575 -1.4048634 -3.3788702 -2.311257 -0.9607115 0.08887547 -1.1761167 3.7601333 4.926427 -0.015554547 1.8221498 3.3329072 3.5391152 0.62702775 1.1682973 -0.9143127 -0.5950765 -1.4164397 -1.7433755 -4.23829 -0.1500399 6.4254146 -1.9522319 2.2787766 2.1214309 0.45775858 4.3302393 1.4181666 1.3871466 4.3273005 -4.3970294 1.1767807 -2.3731303 -2.569482 -6.2762012 3.2211494 0.927477 4.843842 -5.365473 -3.02923 -1.592207 3.6864183 3.6808703 -2.8102436 -1.3908956 1.5417949 5.1177664 -0.096851096 -0.9132181 2.6568997 1.7173474 4.5275493 -0.72993463 1.1864922 2.0628011 -2.152287 0.3407983 -0.68781054 2.873006 -1.4753587 -4.29579 -3.9934127 -2.855148 0.85195327 -2.469751 -3.6414616 -0.33597594 5.218569 -1.1613164 -2.1697218 -5.629058 0.9532789 -0.011350632 -0.21996342 0.96841896 2.0222175 1.7901446 1.8196046 3.2577767 0.493246 -1.9087014 -1.9686042 1.3702574 -5.7303843 5.941126 3.9321313 -0.5441915 2.04287 4.857218 -0.8614 -5.8944793 4.9481525 4.0923877 0.3562881 -0.4787597 2.165973 9.0050335 1.1150835 -3.6342895 -0.43468377 -2.2909591 2.715849 6.3385096 -8.367807 -1.8533291 3.137493 -3.0538795 2.6564598 -0.19092274 -0.08105492 -5.262708 3.01009 1.5903022 1.1234009 4.504644 4.7821627 6.6716027 -1.9841623 -7.9981165 1.626034 -0.60832405 -4.29157 0.17369343 -3.3658648 7.2816167 5.6771426 -5.6956053 2.482676 1.1599652 4.088773 0.2974978 2.5484834 0.194528 -1.9415329 7.6645293 5.5191617 -3.747419 -5.80728 4.566185 -0.7907356 -3.4880164 1.3807915 3.915594 0.1459057 -6.7515535 1.9928738 2.9115543 3.3550832 3.5391736 5.242418 2.2349322 -2.9514096 -1.5625955 -0.77348024 5.9329658 2.0099883 1.7295408 0.35786897 -4.929956 0.007664278 2.5533514 4.6957154 -0.86781716 -2.2461648 2.9685125 2.2487211 3.3792536 4.203785 -0.50442517 0.30557647 0.2870764 -3.7638059 2.6773775 0.3178316 -4.732562 -1.6248736 6.072218 0.61240184 0.102247834 4.138654 -3.448104 4.023642 -9.155829 1.5916258 -1.1289141 4.4345937 -3.989006 2.352491 2.4871569 3.09608 -3.762271 -4.431626 2.3026607 2.46886 3.3838773 -1.3048167 -3.4720864 -1.269747 0.527341 1.9281659 0.29318666 -2.1318266 -0.4895549 -3.1435168 -0.3717792 -0.9347857 -3.4581203 -0.0694082 3.1706562 0.5717483 -1.509428 -0.31610107 1.034651 0.49622133 2.5976877 -2.6222236 0.08850102 -0.65515894 0.03128563 -4.5993996 -0.46473342 -2.2222278 0.91104674 1.0094887 0.6487687 -0.45809028 2.260524 -2.7585697 -3.2783566 -0.7722614 3.3465881 3.3991613 2.7513988 0.14329101 -1.473937 -1.3984629 0.8942035 -1.6977115 -7.1890492 0.5832199 -2.166782 0.44201148 2.7630286 -0.20904848 2.0872931 -1.769274 2.5372877 -0.53773445 6.674138 0.107207716 4.6594915 -2.4314191 -0.5804439 -5.259362 1.1850784 -0.69176424 3.1130688 5.3638144	Tensyuic acid A is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(methoxycarbonyl)propyl group and in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid and a methyl ester.
9815219	-1.5413187 1.543157 -0.30055478 -1.9887555 -0.75210696 -1.8714842 -0.4215212 -0.2370385 0.100519136 -0.30360842 1.9936111 -2.817237 -0.29718924 1.9334052 -0.3019991 -0.53126097 -0.27160096 -0.5113569 -4.3602533 2.3598354 -2.3987668 -1.8517092 -0.91982293 -3.517226 -2.5603878 -0.015379623 -0.12198892 4.235693 -1.1081522 -1.8144575 0.74186754 -1.0965285 -0.084608465 3.2405705 2.6097114 1.9073776 -0.57293713 3.3602972 -1.3632712 0.3372794 -1.1770842 0.7343079 -1.2454591 -2.2288227 -2.4519563 -1.4279138 0.9726579 -0.34298235 0.25909805 3.1818702 2.7103012 -0.6707577 0.8086609 0.60199416 1.4782748 -0.32385543 0.61255956 0.109493405 -0.44459206 -2.0208738 -1.5301273 -2.5938284 1.4724628 4.4007864 -0.8389463 0.99549043 1.7398816 -1.1377827 1.3999479 0.9118245 -0.16825485 2.010399 -2.2354386 0.54576933 -1.9130865 0.28531137 -3.2001524 2.9177713 0.116081506 2.5032551 -1.9999783 -0.8600306 -0.7438261 0.4397045 0.10900313 -2.039453 -1.0708547 1.8263595 5.530266 -0.33048946 -1.8352158 -0.42850566 0.8549425 1.3263621 -0.68003094 1.2047802 1.1636513 -0.78839934 0.5748648 0.46428928 1.8567225 -0.024189621 -1.2994732 -1.7542932 -1.6313629 0.30435866 -0.33933935 -1.7140403 -1.157655 3.1787913 -1.9838669 -1.9855652 -3.4480004 0.23859362 0.6916992 -0.40473938 0.61962754 1.942041 0.14957635 2.3446891 1.8484827 0.7607934 -2.3241923 -0.21231766 0.75223106 -4.7776194 5.411364 2.4617593 -1.2283726 1.4662927 3.3769112 -1.0926149 -3.3450122 3.7750933 2.818839 1.54245 -0.415541 0.9689374 5.787866 1.1259247 -2.3985534 1.1559824 -1.6890031 0.21216568 3.8506815 -5.392325 -1.661723 3.301184 -2.056654 0.99520224 0.64687485 0.12837033 -2.2895179 1.2119731 0.20940065 1.2923001 3.0172958 2.3118324 4.0480976 -1.7593706 -3.687125 -0.45686933 -1.9757601 -2.281176 0.9760878 -1.8335415 4.9967914 2.5964715 -3.0766933 1.5943341 2.843547 3.0543375 1.494415 -0.065469064 -0.9399737 -2.0584986 4.847365 2.8770344 -3.063514 -3.761837 0.510022 -0.33346945 -2.433288 0.19326656 2.2446554 1.4686432 -0.93147576 1.6272749 0.65942204 1.0755675 2.1054041 2.6868522 1.179368 -1.3171396 0.5024414 -1.2791922 0.6639391 1.0053298 0.7596257 0.028720409 -2.6994526 1.2132361 0.8567812 2.8154225 0.27110857 -0.25298604 0.37078756 0.7569695 0.08090536 1.879641 -1.2275801 -2.3089535 -0.88416064 -1.5217797 0.28477556 1.2444118 -2.0107791 1.2773063 2.3011396 0.81768584 0.05795932 0.2340969 -2.395701 1.5118885 -4.0860047 -0.16029802 -0.8275222 1.3451482 -0.8541113 1.012164 1.1816995 2.7700305 -2.1872218 -1.4772862 0.5675616 0.20045775 1.9723961 0.21167246 -2.6632726 0.2101038 0.5193012 1.6901529 0.9806664 -0.696059 1.2802792 -1.0329525 0.29474157 -0.823833 -1.3226324 -0.42816335 0.9574161 0.19398503 1.2971039 0.19185194 -1.0510162 -0.29703632 0.6040371 -2.3097086 0.46006238 0.58566016 0.1414976 -0.94912684 -0.4115092 -0.41852796 2.5324228 0.20777571 0.5350025 0.04874116 0.12879124 -1.5985965 -0.21509597 -1.7272353 1.8193403 0.95522416 4.6307282 1.568464 -0.48386145 -2.3021016 -0.016952842 -0.16929951 -1.8048042 -0.8311555 -1.614614 0.62736773 3.1064105 -0.186926 0.86480826 -0.71478975 1.3118842 0.012545735 2.4211118 -0.3647173 3.2413614 -3.1662087 1.1171981 -2.9438758 -1.7144868 -0.017634101 1.4801744 1.9914302	2-(2-methoxyethoxy)propanoic acid is a monocarboxylic acid that is propanoic acid substituted at C-2 by a 2-methoxyethoxy group. It has a role as a metabolite. It is a monocarboxylic acid and an ether.
48041	0.455969 5.9021225 -1.6542821 -4.716361 0.8638897 -4.5827427 -7.365107 4.349562 -5.7460165 2.8407822 6.0704803 -7.0863786 0.23591423 8.39683 2.5369022 -2.2491252 5.7176323 1.8221518 -6.5226264 5.6995277 -5.331331 -0.89337754 -3.9423141 -7.758937 -0.6756105 -0.3539103 0.57365644 10.624863 -2.8852186 -4.8689566 0.9980726 -1.1473868 2.4011178 4.285781 2.0744858 2.891817 3.0223603 2.884008 -1.3501931 0.26979652 -4.4743686 2.995405 4.88655 -3.2473347 -2.593287 -3.1757598 7.6746883 -4.7362666 -1.5159949 3.4251084 7.665756 -0.14789334 2.7192638 1.9981484 -2.6789107 -0.38735032 -1.5708157 -3.341322 -6.509277 -0.733015 2.1420622 -1.8151505 -1.5437803 4.2195334 -0.34292275 1.9746794 -1.6466134 0.13843831 0.34807095 1.8092589 -0.83471787 2.448236 -2.8703988 0.94241506 -1.0056324 -1.9823995 -4.3271613 8.304169 6.1396604 8.230692 -1.4720823 -5.0024652 -0.4435227 3.3081682 0.5987195 -4.1532774 1.4139382 -4.605124 11.065427 -3.8628993 -1.4285449 -4.419419 0.047140583 2.5199478 -0.29146677 3.5695107 -1.502569 -1.1154201 -6.604236 0.7377095 -1.9678187 -5.1603723 -7.753654 -2.421154 3.44916 2.7596488 -0.512878 -8.12417 -0.48544025 5.350567 -2.6040432 -4.256277 -4.5023627 -1.6242882 8.270154 -5.897121 5.313764 2.9618995 2.142754 6.749467 0.4789592 -1.0286372 -3.7043931 0.32199645 9.204408 -8.774544 7.8631396 5.9264045 0.15138236 4.2916284 7.2169776 1.4579382 -11.256871 6.2472787 7.7227793 2.9612267 -1.4295614 -2.9895918 3.1570652 6.9358635 -2.3769972 -0.70941675 0.1971463 4.0425906 8.52082 -6.8866467 -3.7836607 5.2486296 -6.6549163 3.6354218 7.506449 -4.436873 -10.264773 2.058382 -2.0217762 -1.2456734 3.5850017 0.88128245 4.6623936 -8.002886 -5.568906 -1.7656507 -7.616137 -4.367914 3.697001 -5.526828 11.340319 6.5311213 -4.68777 -4.1742063 -1.4933807 -0.5437286 6.9561186 -0.47741815 2.1231585 -4.021373 2.2750046 3.315358 -8.340232 -1.4689176 9.538841 0.38062257 -5.230195 0.059163257 5.731913 -0.375414 -4.9923887 2.6983447 -2.6932085 2.762959 7.976644 -1.5028352 1.4910688 -3.1228695 -6.0356135 -0.8537653 2.345283 0.01941368 1.1845473 1.4221947 2.3449583 -8.962823 2.1485405 3.711867 1.5729284 2.8935425 2.0897887 -0.42109996 4.7966666 5.5023785 -0.8578477 4.8335323 1.5987058 0.5105255 5.489436 1.5023006 -3.117789 -0.773571 -1.7105424 -2.162583 6.1786284 -7.564878 -8.357525 -3.8234901 -6.947959 0.61533624 4.450613 -3.058589 -0.567351 -1.1990932 -1.1461496 5.954512 0.8770938 -3.013834 -1.2790133 2.317367 -1.3979914 0.43946108 1.1195158 -1.2982506 -0.2526564 -5.5709505 -5.287162 -0.24707098 -2.967915 -2.5020552 4.8120046 1.2906882 -5.7627544 2.8873384 4.1226177 6.8264008 6.5078893 -0.6408514 -6.09487 1.8394613 5.5902314 -5.9053903 0.049922742 -8.182519 -3.705208 -2.9492123 -6.6650357 2.9731398 -6.930237 -1.853401 -2.8221338 1.1965201 3.966477 5.052766 1.2109753 -2.9957964 1.2608744 8.524627 11.084585 -6.919195 0.29769439 2.9683309 -1.9498034 -1.7292489 -10.608458 -7.5148716 -7.246309 6.213159 4.130489 -4.630927 3.7913969 -2.274407 5.689951 -1.1378938 3.0945852 0.39331245 9.141869 -2.8629353 1.4521309 -6.700074 1.6749632 -0.35667259 0.32069182 7.7646437	Encainide is 4-Methoxy-N-phenylbenzamide in which the hydrogen at the 2 position of the phenyl group is substituted by a 2-(1-methylpiperidin-2-yl)ethyl group. A class Ic antiarrhythmic, the hydrochloride was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market. It has a role as an anti-arrhythmia drug and a sodium channel blocker. It is a member of piperidines and a member of benzamides.
129626679	6.901612 9.953696 2.2350163 -8.163031 -2.8151836 -10.838433 -6.5104203 4.897675 -9.084567 6.746828 12.038755 -9.00564 4.0810857 4.495916 2.1128633 -6.75403 4.0411506 3.529179 -15.761723 5.460198 -6.846453 -7.60364 -3.716751 -10.378147 -6.8485265 5.522773 7.605441 12.749638 -6.5582466 -8.754941 -2.173999 -5.0715227 -3.88336 6.7602057 13.51463 7.8846455 -0.33489335 5.9047556 -0.6832583 5.6907654 -0.46471778 -6.0969677 0.32509798 -0.30138165 -7.6306744 4.639825 -1.7427275 1.4429352 -3.2914293 1.5562015 7.6826615 5.283203 3.8659472 5.5443206 1.5141169 -3.1686087 -0.77933383 1.299017 1.9835806 -5.358564 0.7856834 -8.06064 -0.15248832 8.816958 2.5488155 -0.031114347 3.7995512 -0.21443832 4.897572 -8.447999 7.655097 0.91102827 -8.158876 1.6327549 -4.051522 1.5003146 -7.7598567 7.004714 1.4550277 6.0226927 -5.4544506 -1.4436653 0.7491248 9.858341 2.0772746 -3.3873456 -2.9571521 0.7480558 9.757968 -2.6438167 3.68679 2.3387587 5.33223 -1.0956808 -1.2016454 3.4852047 -1.3201178 -0.12963775 -1.5588284 2.718179 5.6708755 0.8706944 -6.503108 -4.243212 -4.6770906 5.4129395 -4.0347347 2.5142674 3.4446836 6.1945925 -6.4739285 -1.6685164 -11.048474 -4.598023 0.24290442 -0.36377838 -6.9614573 6.0749216 6.1203275 10.259936 13.255732 -0.060255095 1.0849762 2.126148 6.316112 -15.726004 9.43816 11.043755 -4.3234878 5.6480513 9.137091 -3.3814147 -5.0022483 3.1991022 7.9983373 -6.8269324 0.7241202 0.64129275 14.095604 2.2060704 -3.4026537 0.7456546 4.6028876 6.693056 9.811733 -14.300602 -4.2166715 6.829137 -4.659799 -1.6259574 -1.5302615 -1.3214543 -9.539828 3.5075667 1.5365052 -1.6891326 0.22846001 9.647265 13.293388 -0.49784613 -10.859927 7.885765 0.47495705 -6.521322 7.9633927 -0.35659748 5.474763 9.169298 -3.1440325 5.1921916 -1.0448816 13.053784 -2.5950687 2.6058972 -4.745539 3.356758 14.691023 5.8536973 -5.996725 -8.633585 3.9282875 1.2746456 -10.70305 -0.5749405 5.4076495 4.061213 -6.279791 -1.085231 3.6390834 7.0545483 5.46629 13.133645 1.7051541 -4.766127 3.4072223 6.6277375 7.7251396 2.8738365 6.029154 0.57331145 1.1815737 2.8111687 2.2987568 0.5433893 4.307046 -4.3341184 0.8891005 -5.2818785 5.46242 -2.1339524 -0.17826858 1.8697233 5.2375317 -6.5143337 3.3306696 -2.71942 -0.90613127 -5.7515163 6.592253 -3.2204108 -1.909884 7.539581 -3.5645654 4.0266094 -13.76071 2.667121 -7.2708707 1.3717649 -4.232799 6.9702706 3.5491314 3.261129 0.19691928 -4.0106325 4.99086 -5.0793586 5.512778 -5.176938 -6.981136 -9.3667965 -3.2834537 -2.2223895 1.1294947 -6.139968 2.9938138 6.830836 -4.061175 -0.8616492 -4.350608 6.8160634 7.8793416 3.3462396 0.5533495 3.598006 1.8920873 -5.231419 9.074491 -0.26448467 -8.316908 -3.8313425 5.841513 -7.3452225 -1.9379971 -3.4645357 2.9768703 5.0715365 9.816052 -1.7922854 8.655853 -3.3397355 -3.5213332 -2.88659 0.94051516 2.5214446 2.5279512 11.198064 0.49230924 2.78003 4.8169513 -3.7474384 -8.043964 6.1817336 -4.6819944 2.419044 9.7517605 4.77651 -0.22439915 -0.74048835 8.888142 5.922955 7.7662334 3.7557802 5.2154803 -3.1475623 -0.65338534 -3.8415155 -1.2431982 3.3540175 6.0462084 3.3044686	(5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoate is an hydroperoxy(hydroxy)icosatetraenoate that is the conjugate base of (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoic acid; major species at pH 7.3. It is a conjugate base of a (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoic acid.
9560223	-0.05499502 5.195218 -7.8755164 -1.7811327 1.9514302 -6.9452467 -10.111486 1.3974887 -9.392782 9.023778 6.9196334 -12.472744 3.7190561 -0.9621419 1.523223 -3.5807042 2.53937 -2.5233657 -12.362164 3.4001107 -1.3797575 1.7644722 0.19805485 -5.2167826 -0.23906852 -1.1997362 -1.3473066 6.3135195 -5.784366 -7.3023167 -1.941158 1.4403367 1.2021041 3.681951 2.30454 -0.5814506 -4.3460197 1.6723409 3.7063215 2.5400658 -4.52389 3.154385 -3.952517 -0.053897068 -4.9958186 -2.9701412 1.791326 -3.9000616 -4.745782 1.3189274 3.1042407 0.15449408 0.20231472 1.6652364 0.5528443 -0.9172288 -6.0286446 -3.1752803 -3.8325024 -2.8245707 3.134929 -1.3632632 1.4569013 1.043055 -2.5114949 4.719409 2.2935426 3.0579271 -3.333115 1.0140973 5.318158 2.6813536 -7.9517126 0.09404802 -3.1815872 -2.9510512 -4.445774 1.8060896 5.4888573 10.033139 -1.1941605 -5.7616043 -7.0199203 6.641314 -0.2446633 -2.747813 -0.47231022 -0.323349 5.3300824 -1.421614 -2.049853 -1.78262 -3.4562068 1.8574829 -1.4276922 -2.0661452 0.028563917 -6.2958646 -2.9920259 2.0605628 2.7262084 -0.11087182 -4.8530726 -1.2692876 5.6429567 -1.1824951 5.1019034 -3.1614747 0.52430713 2.364699 -4.4724765 2.527765 -5.437612 -1.3143427 7.275009 -3.7310445 5.0687714 0.86257285 -0.14978781 4.7906814 1.3877379 -4.4322557 -1.1940608 -0.25985873 3.0692415 -3.8195348 4.7265496 8.708703 2.0786877 2.1063836 5.423867 -2.487586 -1.9227397 3.2508786 -0.6485995 -4.2681093 -3.2843688 -4.0457497 3.4973817 1.9456666 -0.17033175 -2.2976618 2.4431431 1.2240318 8.929412 -3.9152327 -3.8201618 6.489272 -8.46812 0.033451274 5.2513156 -2.4079797 -2.4433599 -0.31257433 0.44975352 0.8817561 2.6495998 3.3163288 3.2876887 -3.778392 -3.7062814 -2.080431 -0.31938764 -1.4292808 7.893954 -2.2743695 9.036492 3.5981889 -0.850666 -5.1312475 -3.8553605 2.2857726 4.400169 0.30601972 2.6927824 -2.1200802 5.2241483 0.00049482915 -4.8091965 -5.548004 4.189774 -2.0668738 -4.351773 -6.0240827 3.8142197 1.788327 -5.6368184 -3.6165102 2.8742228 1.3222036 11.43157 2.112228 1.1084055 0.2300224 -8.30342 3.699041 5.5936255 -0.08372721 3.1025028 -1.1739109 -2.127051 -9.118656 0.32845932 2.5215976 2.2832923 -0.99471194 1.959516 -0.67470324 7.364725 2.2905548 -3.0628452 7.5296264 4.2187886 -1.696737 4.600569 3.122096 0.286587 1.5636615 1.2556877 -1.5885661 1.1594492 -7.547929 -3.6032867 -0.6959064 -7.948095 4.9552956 1.2777295 -8.146149 -4.0390954 0.6318346 -1.147075 4.8039927 -2.0226717 -0.6429162 -2.140496 4.169894 -0.15234508 -2.343131 1.0165999 -3.1789036 3.1336982 -3.4003615 -0.8188713 1.307705 -2.9975708 -2.8788366 3.3167405 -0.40497655 0.4072458 5.947066 2.9804294 1.7346783 -0.38137287 4.7810893 -0.61342007 6.842945 3.4105694 -6.6257806 0.07861113 -5.1632533 1.3445115 -5.9510016 -4.4910116 -2.419279 -2.425245 0.5891897 -0.2163458 7.329592 1.515548 3.0516155 -6.4462214 -1.0037539 2.7005193 5.157578 1.3759189 -3.1526182 3.4293904 5.9442015 1.894879 1.0192343 -5.138454 -7.5960236 -2.2219124 0.27520272 3.7651548 -3.934595 4.5678573 -0.44462156 0.027280524 -0.8260176 1.4878539 -2.696675 1.8663163 -0.08046589 3.3261228 -3.1494825 2.9926565 4.4485064 2.782379 4.8719273	N,N'-(p-xylylidene)bis(aminoguanidine) is a guanidine derivative comprised of two carbamimidamido (guanidino) groups, each linked via one of their amino nitrogens to the imino nitrogens of 1,4-phenylenedimethanimine.
47811	1.5727634 4.913807 -0.994752 0.28650144 3.1015048 -4.7338977 -7.744533 1.482913 -2.6356595 3.4888651 3.5574052 -5.036031 0.6573338 8.269831 2.4180913 0.5489187 6.120663 1.2892445 -7.413891 6.044505 -4.896992 -1.1787452 -4.784833 -7.3048654 -1.8894725 2.0175428 -0.395502 9.480005 -3.4912262 -4.325036 -0.64904845 -1.0574746 1.5215566 5.2243752 4.959495 -0.04654654 -0.44274834 5.4403095 -2.2573032 0.07124869 -2.2023256 -0.7678971 4.219646 0.91930956 -1.5045269 -3.3191478 5.137779 -2.433401 1.0655127 3.1225073 3.643886 -2.6921968 3.7329745 1.3498837 -0.4425252 -2.0770662 -1.114446 -2.472726 -3.9216905 -0.9774245 -2.438813 -2.1357086 -1.4404215 7.3389473 -0.9564645 -0.6535107 -4.0111084 1.210201 -0.89673346 -0.35168967 -1.5018578 2.5664873 -1.9397254 -0.35099217 0.4081092 -1.9020482 -4.8395915 5.264841 4.768255 5.475268 -1.1700019 0.79017663 0.38581592 6.2059326 -2.011181 -3.6171262 3.1705108 -2.908029 7.9743505 -4.720473 -0.23684157 1.1391206 -1.50176 1.0426041 -2.4860113 1.7385024 -3.7167335 -0.793784 -2.4000416 0.2530125 -1.325476 -2.4338465 -5.587173 0.42033616 4.8738756 2.511693 1.1322157 -4.5547204 -3.5271962 6.9478097 -1.1560551 -3.0637212 -1.514573 -2.2169454 7.299551 -7.785715 2.8095179 3.2674966 5.9074516 5.9709187 2.5329041 2.360014 -4.7603116 -0.34344915 7.6006145 -8.389678 9.161918 4.1551557 -0.45494112 5.1883936 6.356744 -0.4063867 -8.556276 6.2083507 7.8578706 2.8525107 1.0904905 -1.0489833 3.579402 8.5610895 -3.9911976 -0.14993018 1.7141564 4.776195 7.036876 -2.0598316 -3.140849 4.8637934 -6.4187303 4.7454844 2.8731568 0.12699498 -8.310724 0.26231617 -1.3191767 -2.2247775 4.202667 1.8056018 4.782151 -5.7954836 -7.8909154 1.1038207 -6.243154 -4.918314 0.36327162 -5.020622 8.121466 5.67626 -3.8567457 -1.3585601 -2.926344 0.8552531 3.4960434 -0.36323056 0.7029602 -2.2972405 1.8711433 4.9166765 -4.52525 -1.2317927 5.955153 0.58343416 -2.9363327 -0.6068747 6.1199803 -2.436427 -3.2024267 -0.19329724 -0.5352433 2.879432 7.2836237 1.1028512 -1.1371994 -1.7408612 -4.192613 2.1625369 0.9208325 -0.88786036 2.0073738 1.3198334 4.242059 -6.779114 2.6058493 1.976221 1.08469 1.7870648 0.7258872 -1.0532305 2.4343677 3.5447924 -1.9627345 3.033536 1.2444715 -1.4371684 4.583845 3.718603 -1.5419251 -1.3010242 -3.3794258 -3.1799753 2.1387317 -5.774352 -3.4233694 -2.301463 -8.85914 -2.4131367 -0.2782977 -4.222652 0.7439978 -0.6766798 2.0812612 2.5362484 1.8625787 -0.52043796 -1.0841298 2.4121962 2.3625102 1.6366684 -0.6591765 -0.45884317 0.53004634 -6.984572 -2.8398056 -0.6990106 -0.6630467 -2.5118074 4.8934774 1.1362871 -2.848529 0.63680077 3.8103127 4.493752 1.9149504 0.061880484 -2.775362 0.5042616 5.532477 -9.940616 -1.0460753 -3.4057603 -0.25457874 -0.7493233 -7.0612116 -1.9355031 -6.2086744 -1.1572407 0.9542233 -1.4991986 5.437341 3.475805 1.1355212 -4.0184507 0.9804144 8.721646 9.528908 -3.347121 2.6921313 -0.38408536 -2.1966732 -5.030831 -6.593156 -7.336972 -5.5666184 3.18407 3.217356 -4.9721694 0.3180157 -1.4413729 6.09675 1.0004547 2.9850807 1.293357 9.247963 -2.6009953 1.5170125 -5.2950573 1.4522995 -1.1147337 2.2568986 3.8804739	Pergolide is a diamine that is ergoline in which the beta-hydrogen at position 8 is replaced by a (methylthio)methyl group and the hydrogen attached to the piperidine nitrogen (position 6) is replaced by a propyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It is a diamine, an organic heterotetracyclic compound and a methyl sulfide. It is a conjugate base of a pergolide(1+).
5284409	2.5367641 4.820146 -1.4075352 -2.9098632 -2.7900546 -1.608358 -4.4560747 2.1598477 -3.570257 2.6848073 6.6861806 -3.246004 0.5194813 6.5595474 1.9621785 -1.3077111 7.2388725 1.6789691 -8.888092 3.7284412 -4.989378 -2.7153058 -1.2993685 -5.8167133 -3.4715438 -0.22480445 1.5055128 9.893496 -2.890437 -2.9971747 1.5510658 -0.1286087 1.6300529 7.0080442 4.014458 4.6227527 3.0769188 2.3966975 -2.4818087 -0.15816593 -3.0525675 1.3730077 0.8825135 -5.6001377 -0.82315147 -2.3692532 6.351163 -3.4454753 -0.9269277 5.1047006 5.704096 1.3058338 3.2819927 1.3919522 0.2967595 3.8136947 0.19736466 -0.9988966 -3.1959963 -1.9837687 1.7672101 -3.3041198 0.9031932 5.019773 0.5664558 -0.98125654 3.0446348 1.046005 0.4527284 2.488854 0.4260979 4.144568 -3.251847 2.1217332 0.76925534 -0.26613182 -4.2766676 6.260159 7.0800295 6.4672246 -2.6335442 -1.4495822 0.675776 4.214531 1.8776256 -4.4163113 1.8883842 -1.7688777 11.506925 -3.5523038 -1.1240742 -4.7664495 -0.69077146 1.9469557 0.6804075 5.890443 0.30113125 0.9743423 -0.622279 2.4519308 1.2059531 -5.079783 -3.5595863 -2.742041 2.4048824 0.3639993 -4.38501 -1.0863986 0.5818187 5.0114293 -4.606625 -4.6958976 -5.1729574 -2.1601467 4.1586895 -2.417488 -0.09205301 0.86143625 1.4427164 5.436735 1.4000212 0.15759075 -2.9291143 -1.2409993 5.213264 -7.5225677 6.9398847 5.907814 -1.6733391 6.641165 5.268681 -0.7854743 -8.076274 3.1205666 6.363841 1.0400547 -1.691525 1.1852523 4.2957926 4.8844914 -5.9883084 -3.8221915 -0.33085355 5.4694037 6.163238 -8.764041 -3.6171508 4.251471 -5.476211 2.129175 3.0785484 -3.1215897 -9.875775 4.125956 -1.9758735 -0.83693993 2.903017 2.531163 2.8741257 -5.487468 -2.0558546 0.5776989 -6.5296884 -4.3662467 2.135724 -1.3379205 6.6675196 5.4384475 -2.1039896 -3.113011 -0.6242972 2.582875 3.138612 -2.4179618 0.5796874 -2.734655 4.0726266 4.4430294 -5.3209887 -0.23415649 5.5761347 -1.7612832 -4.846948 1.1066607 3.0576274 -0.37432498 -2.1754577 3.019622 -0.6216763 2.2923667 2.4422052 1.6081972 2.1928868 -2.3799117 -1.0456796 0.92902726 1.7943918 -2.5808008 0.3405936 0.64407265 1.9571404 -4.7726026 2.6930416 2.7423422 0.15401843 1.7529848 -1.8892138 -1.9031626 2.6038196 1.8227419 1.4222782 4.321023 0.8032733 0.8295441 3.6479318 2.407186 -0.86176324 1.6287274 1.1270576 0.98437494 4.407447 -4.6426964 -3.2995982 -0.97652507 -8.006566 -1.7805177 3.421501 -0.64744246 0.022001378 -0.34227535 0.14515541 4.9541054 1.5360347 -2.7251573 0.45960504 0.42719996 1.0912061 0.6674648 0.7245034 -4.185053 0.2974002 -2.4947379 -1.0241065 -2.91111 1.1467435 0.56633174 2.2437305 0.54228187 -2.4562502 2.9723325 2.2533543 7.0049987 6.083056 0.9153068 -5.367179 -1.1660535 3.5498385 -4.975764 1.4265144 -1.8602839 -1.8560802 -0.14440255 -3.446116 -0.39328635 -4.1367474 -1.4879134 0.66764194 0.14997438 4.099071 2.2694187 2.2953117 -2.0981195 -0.568851 5.1997952 8.556641 -2.7915108 -1.1005194 1.3282865 0.32212365 -1.5224113 -9.167171 -5.2997923 -6.403028 3.6875646 5.688493 -3.1567247 -0.63992834 -0.76001275 7.1363053 1.7440634 2.8574975 0.7748481 9.0046625 -3.8745215 0.0011165291 -7.9541373 0.48160136 2.5902863 0.08810128 4.3185515	Levobunolol hydrochloride is a hydrochloride obtained by combining equimolar amounts of levobunolol and hydrochloric acid. A non-selective beta-adrenergic antagonist used for treatment of glaucoma. It has a role as a beta-adrenergic antagonist and an antiglaucoma drug. It contains a levobunolol(1+).
602	-0.27949274 1.2613546 -1.2929989 -1.4167378 -1.1239103 -2.6118467 -0.16354913 0.67092943 -0.92491907 0.12863645 1.0038774 -2.878213 0.086340636 -0.04409632 -0.7230347 -0.7848871 -0.5744536 -0.93518114 -3.1623933 1.6517755 -1.8193231 -1.9472363 -0.7828371 -1.4585477 -1.0069505 0.0831624 0.1450388 0.86375654 -0.7393787 -1.9897413 0.21087338 -0.66412836 0.29750174 2.144372 1.6041298 1.3309159 -0.72768813 0.9679596 0.09045875 2.1493242 -1.0233866 0.57241774 -0.4917887 -0.7047656 -2.2652383 0.09366015 0.018637158 0.43065876 -0.67512 1.3882086 1.50217 0.7046125 -0.41690892 0.8454022 0.89912796 0.4905852 0.6793282 0.114055246 -0.14759547 -1.4564834 -0.38742846 -1.8888556 1.7602425 2.5053327 -2.2322288 1.4680878 1.7515165 1.5026249 -0.56209534 0.54835284 0.72782457 1.877028 -2.2789016 -0.7040487 -1.1816002 -0.68981785 -1.1453676 0.48842138 0.11630821 2.3862557 -1.6397893 -0.5958489 -0.6312747 1.83107 1.0230042 -1.7645301 -0.7276462 0.93067694 1.7017268 0.0894265 -1.1026961 -0.5756637 -0.71622825 1.5390576 -0.4017219 1.458688 0.30447012 -0.009234428 -1.5347725 0.17898744 1.1121644 -0.25558472 -0.70544124 -0.7693298 -0.2356228 -1.0055306 -0.9831284 0.3040924 -1.0099695 0.045435872 -0.44754222 -1.4127554 -1.5905722 0.026543714 0.14169112 -0.52798367 1.172925 1.2962556 0.5715491 1.6205797 0.054443732 -0.031609572 -1.3438666 0.09000765 -0.23078799 -0.7982784 2.418581 2.168101 -0.58131045 -0.5826894 2.430463 0.47917727 -1.675003 1.0924673 1.5287592 -0.1397701 -0.81481344 0.47527975 3.5722337 -0.20573252 -0.4782796 -0.23087338 -0.3499426 0.9100915 2.8008 -2.9378834 -1.4620233 1.4633781 -1.0254197 0.23528823 0.30595326 -0.90856814 -2.127794 1.0470031 0.45582858 0.36052316 1.8085858 1.2702571 0.98298174 -0.7120065 -1.2768701 0.07149231 -0.36979818 -1.4447293 -0.3014419 -1.7935628 3.1385286 1.2538116 -0.7796197 -0.4860679 -0.7276162 1.3951839 0.814722 0.68391496 -0.42123955 -0.8743032 3.1382947 1.9384738 -2.1308384 -2.7370512 1.3936682 -1.0173031 -1.9535189 0.23471387 1.7906578 1.1645141 -1.1958703 0.16579711 1.1154482 1.2381259 2.2437737 1.6123883 1.1730349 -1.7455041 -0.28972894 -0.05388923 1.1356794 0.7261801 0.47342584 -0.73922783 -1.5669954 -0.11456379 0.52417964 1.1568944 -0.40822375 -0.2513453 1.3399862 0.07698602 1.4659328 0.84969157 0.6904694 -0.2087586 -0.5866199 0.4544719 1.0011414 0.66886806 -1.4365889 0.20378366 1.5608096 0.19117434 -0.6160139 0.3393313 -1.5354319 1.0860583 -3.0127327 0.25320873 -1.5059342 0.93684715 -1.6213835 1.4347917 0.58120346 2.0681803 -1.869833 -0.91387814 0.759096 0.4193301 1.0153084 -0.2760041 -0.3178498 -0.70761913 -0.37376988 0.7989701 0.24907878 0.4381082 0.22394304 -1.2307087 -0.64075774 -0.48532188 -1.2384515 -0.3763718 1.7420665 0.7752613 -0.7944665 0.8587668 -0.6449097 0.49781364 0.9932126 -0.8750817 0.6893719 0.76592064 -0.26766086 -1.1827828 -0.2641399 0.08064705 0.61933726 0.41943178 1.7433133 0.4166696 0.9807628 -0.95778465 -0.57091385 -0.29011664 0.56974053 1.1254191 1.6545322 -0.2715818 0.17955084 -0.162917 -0.54201806 -0.88539594 -1.6926082 -0.35190082 0.25290978 0.6888659 1.8860581 -0.88519275 0.12345788 0.48435247 0.77969563 -0.27393192 2.9156342 -1.2488159 1.5053331 -1.8151 -1.3377118 -2.516643 -0.5304971 0.25891 0.99205935 0.8682793	Alanine is an alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2. It has a role as a fundamental metabolite. It derives from a propionic acid. It is a conjugate base of an alaninium. It is a conjugate acid of an alaninate. It is a tautomer of an alanine zwitterion.
4114	-1.8828717 2.5843863 -1.7511123 -1.2026256 -0.39762342 -5.0312843 -5.2687917 2.6390407 -0.9478484 1.9510719 5.2428 -5.8520594 -0.3331905 8.601917 4.5715494 -1.6405579 4.192353 0.24989489 -9.841092 3.6790838 -3.4848135 -3.9212801 0.25340083 -2.865917 -0.11605579 -0.69861627 -2.1544704 7.4443903 -2.1462123 -3.3164587 0.08357933 -1.6328452 3.4719825 3.1945229 0.9627073 3.337875 1.0986432 1.8012266 0.19904962 -0.9914648 -0.015299752 2.5509498 0.20505801 -5.308026 2.2540214 -3.6769826 6.538994 -4.345061 1.1191199 3.9075627 4.6264806 -0.32488298 3.8573604 3.096949 -0.6201751 0.77998024 -4.7950845 -4.3346334 -3.6793075 -0.6590581 -1.4651097 -1.8233116 -1.6172199 1.9145234 -0.13589984 -0.4596849 1.6091603 1.184726 1.9399586 2.192656 0.7610527 -1.4255003 0.21796192 1.6348331 -2.4147866 -1.5305033 -4.3645773 8.725583 5.027491 5.524979 -0.08733575 -3.5169415 2.0803347 -1.3535353 0.124459356 -0.16857728 -0.66029716 -1.5026662 7.26762 -2.4171195 -2.3853617 -5.0216513 -0.12961327 -0.24982546 1.5869362 1.2190832 1.1146791 0.7921371 -1.5867417 -0.437543 -3.2473571 -5.2785306 -3.7955213 -2.4359024 2.751282 2.280291 1.228594 -4.936294 3.249804 -0.67135495 -3.684654 -0.9616212 -3.5699277 -0.11558667 5.9662313 -2.6735432 0.08904303 -1.4047014 2.4229724 4.6918864 3.2252965 -0.27762973 -3.3815079 -2.2162428 5.9278793 -5.9174185 3.6303303 4.5551357 -2.8021886 2.4632385 2.693828 1.6249784 -5.208888 2.728935 7.250977 3.0535665 -1.57773 -3.3206754 0.1381122 6.1787705 -1.9989996 -1.8211322 -1.7657024 4.7382855 7.9889674 -3.749564 0.16061969 1.3698816 -5.6301513 -1.0451459 5.973807 -2.133542 -9.5800295 2.0562177 -2.1448402 0.9583764 3.3680875 0.21086974 0.5685454 -6.1188564 -1.6552486 0.16752388 -1.6613958 -3.7571292 6.8818307 -2.3238988 7.1123567 4.547246 -3.1630273 -3.3258328 1.3225884 1.0765823 4.331086 -1.228259 1.8118032 -2.1454527 3.4817185 0.18276493 -3.1619153 1.3186309 4.2349977 -0.73471594 -4.966154 -1.7459986 1.865509 0.47927514 -4.77499 3.0024858 0.2005789 0.24037717 3.8312044 -2.9605744 0.025111228 0.4442629 -3.6551998 -2.2057295 2.88211 -1.1780767 -2.3682702 -1.7020019 0.12923595 -5.9560924 1.40962 3.4251652 -0.55711883 0.7277441 -0.6716908 -1.1825576 4.2412305 2.2444663 -2.2294831 4.089404 0.6154702 -0.21362628 2.764374 1.9369589 -0.49298617 4.514968 -2.1223516 -1.9871535 1.9730494 -7.3307943 -5.1888065 -3.0428205 -4.601453 -0.47504705 6.840413 -1.9437054 2.2959678 -3.6242416 3.5886152 7.3610187 2.9221556 -1.549939 -3.1238227 -0.7757383 -1.8509892 1.927551 0.60526943 -2.5779974 1.1317302 -4.9344707 -4.711499 -0.3485787 0.86505985 -0.3934357 3.526736 0.45046926 -4.074354 1.3438756 0.80597144 4.043075 5.062474 -1.4371058 -4.2636275 -0.23812553 2.2081366 -3.442016 0.49687982 -5.67603 -0.78446525 -2.4124477 -2.3285956 5.588709 -5.1447306 0.048650146 -3.7548466 0.12749003 0.072809555 4.861214 2.99869 -3.3644006 0.35771108 6.1296372 9.384191 -1.6666708 3.6920629 4.230269 2.010621 -0.104391366 -8.136587 -4.7854652 -4.767549 7.249363 3.7279747 -3.46401 2.523327 -0.83980936 5.757201 0.8794117 1.0432153 0.8991606 6.873434 -2.5726392 1.6644331 -3.4243917 0.054300606 -0.52063006 0.67643994 3.8593776	Methoxsalen is a member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis. It has a role as a dermatologic drug, an antineoplastic agent, a photosensitizing agent, a cross-linking reagent and a plant metabolite. It is a member of psoralens and an aromatic ether. It derives from a psoralen.
11830550	3.161156 3.4308467 -1.9189441 -1.1377814 -3.0184805 -2.3063238 -4.2891774 -1.6405936 -0.22431001 4.6008296 2.579937 -4.2420144 -0.94982326 7.72596 0.12668459 1.311245 5.5827594 -2.290931 -4.640643 3.4133272 -4.5498567 -3.8251476 -5.685615 -1.0719031 -5.6567855 1.1242034 0.3098739 9.309035 0.048362374 -2.7468474 2.2386327 1.133086 -2.7537084 3.407729 7.386209 -1.3624105 -1.3414987 2.0945063 -4.426534 -0.37785167 -3.2078059 0.49303746 6.542756 -0.7531122 -0.98620117 -4.594462 1.8765237 -1.0731529 -0.5246078 3.6301625 4.397773 -2.34682 2.6962786 -0.6379897 1.2292511 3.8246129 0.9543428 4.285744 -0.56554055 0.30558705 2.791082 -4.7322392 -1.8274633 7.533536 -1.3358768 -0.559148 2.3516536 2.865774 2.1147964 -2.5410688 -3.2506175 3.2339706 -3.7066894 -1.8352351 2.6442862 -3.8965263 -2.3375888 6.7195745 2.9520557 3.9455595 -1.863199 -0.053107947 -0.57182664 5.441529 1.7453213 -5.1060023 3.5614514 -2.8884346 8.453105 -3.0388582 1.5261242 -0.87628406 -2.4393792 1.6973747 -2.6766036 3.7241335 -1.2650868 1.7814546 -2.2860548 -0.59664404 1.5928925 -6.1733155 -5.2016363 1.3406669 3.5641718 2.0777872 -4.624552 -4.063606 -3.7579648 4.2108564 -3.5948431 -0.0919241 1.8752589 -0.18944795 3.671539 -4.1879983 -0.15775746 -0.2477457 3.6391737 3.6697438 0.35790622 2.1596727 -2.0604537 -1.1582279 4.1854243 -6.2626925 6.0613513 2.1779041 -1.8974905 3.759757 3.0056775 -0.2615163 -6.8904147 1.2097094 4.7064176 0.9079278 3.257466 3.2618153 5.149785 3.2866907 -4.4355397 -0.014517769 -0.17660567 2.3324995 0.43428928 -2.7111504 -2.9170136 3.0133595 -3.5081503 -0.03720304 -3.3176703 -1.6240038 -4.848423 3.1056511 4.351721 -3.0798843 2.6178374 3.2058873 3.2355454 -2.8269145 -3.0752876 1.4438013 -3.5303438 -2.9703999 -7.74673 -0.46525693 5.0374 1.2797163 -1.3930817 -1.9630556 -2.0939069 2.5829086 0.6094762 0.84252685 -2.4352894 -3.4829247 -0.054172464 5.2919793 -1.752379 1.431465 -1.1360631 4.6372643 -2.9740157 -0.8959871 3.3930998 -1.1472225 -1.5358813 0.18915787 2.6371226 2.6246805 4.353711 4.026772 2.6808066 -4.018299 1.2487136 0.11440076 4.0405507 0.42382658 2.772042 3.5502603 2.3324606 0.18592733 3.207368 4.0687804 2.0146465 2.36644 2.1921577 -1.2332245 0.58031905 2.6614394 1.1481013 -1.7263899 -3.0765853 -3.3601055 0.45715424 2.3882487 1.4916934 -2.7905552 0.06040842 0.80255353 2.6585574 -4.547538 -1.9124498 0.28351682 -1.0324023 -3.936368 -2.656974 -0.16336086 -1.5271916 4.653903 0.30875152 -0.53808165 3.725214 -1.1114178 2.7951918 1.4737587 1.9292278 0.9838629 0.3678866 -4.8629017 -4.096372 -0.707988 -1.2425721 1.0149251 -2.7723162 -0.61679703 -1.0190617 2.763587 -1.2804642 -3.729853 2.083333 1.4714026 -1.9334638 2.3850477 0.72855794 4.444645 3.2789025 -2.3860123 -0.13858014 2.250539 -3.4897802 2.428531 -3.180798 -1.1651471 -4.3660107 -1.6550881 0.6816246 -2.0040917 2.6471972 0.6684553 -2.3422267 -2.6017656 -3.8201969 3.3778718 4.285113 -2.3382516 -0.21559131 0.3221465 -1.115435 -4.9663877 -7.161516 -2.7109926 -0.58119583 1.9326363 0.11479197 -4.4568 -7.85852 -1.4046158 5.6925488 2.1062086 0.5490454 -0.9507673 8.339099 -0.85213697 -2.6616185 -7.3679333 0.33872932 -2.5399127 -0.57552767 4.2159653	Sativene is a sesquiterpene that is octahydro-1H-1,4-methanoindene bearing methyl, isopropyl and methylene substituents at positions 4, 7 and 8 respectively (the 1R,3aS,4R,7R,7aR-isomer). It is a sesquiterpene and a bridged compound.
15012407	1.8823177 0.6437983 2.580434 -2.3277955 -5.244762 -4.4919047 1.5313492 2.7528226 -0.24297523 3.8504977 2.2548618 -0.7168827 0.53119177 -3.3257525 -1.6410567 -3.6943147 0.88298655 -1.6046667 -2.3110752 1.7985917 -6.1210527 -4.0232177 -2.4258702 -4.9430203 -2.544998 1.6850116 2.2360952 3.3582008 -1.4452381 -4.7753057 -4.684477 -4.018495 1.6314623 3.7807362 1.7173324 1.688077 1.1919515 3.7190402 0.7469953 7.5923157 -3.712915 -1.7356789 1.7259936 0.018622722 -2.6816092 2.2415798 1.975681 -1.3429089 -3.505771 -0.47828674 5.2729373 0.41038778 3.525421 3.851661 4.006026 2.2899282 2.321432 -2.0470433 -1.3791239 -0.2613422 2.1643913 -2.2091157 -0.13070342 0.63861257 -0.94969535 1.431388 2.6216524 -0.074422255 2.4555984 -1.7893217 2.0325043 2.4586008 -4.693781 -1.5817568 -3.6836958 -1.4075644 -2.2088964 -0.9751129 0.05528613 0.72220993 -1.7325215 -4.6477513 -1.2433134 0.12046906 2.114934 -1.3163978 -1.0931963 5.479553 -1.000346 1.5123132 -1.4587803 1.870419 -0.92125094 1.6940058 -3.0079916 1.362342 2.3888478 -1.271023 -1.1233367 -0.21574566 2.8735795 -0.5817354 -1.2330562 -2.1945775 -3.792848 -1.0700514 -0.8259192 -1.0566345 1.1086589 2.6573153 -1.4741836 -0.04308358 -2.9610505 -0.21282396 1.2028172 1.3546265 1.7488141 -1.4502397 1.9474847 0.7678137 3.50836 -2.338366 -2.519708 -2.585316 -1.517663 -2.3533242 2.4559262 3.7757993 0.5492083 1.7357394 3.2599468 -2.1169295 -3.884704 1.4394228 2.129443 2.2328615 2.2937055 -0.7248677 7.446578 -0.38615122 -1.0728357 0.20110397 -0.10963872 5.0109653 5.016671 -4.8262215 -0.7357521 3.5598664 0.89921135 0.88786185 0.54697794 -1.140912 -3.4900775 -1.2936147 -0.28000492 1.4589176 3.496574 1.3996572 2.6480663 0.84740615 -5.635819 1.9929934 -1.3399193 -2.7257545 -0.4847282 -6.3899817 4.723261 3.3269076 -4.0900493 2.5856798 0.6240952 1.6291118 1.5603342 2.059513 1.9265089 -2.0035098 3.9990122 3.8760452 1.2879386 -3.0761054 4.5012217 -0.48488736 -2.538568 1.3495536 0.052230388 -0.69457424 -4.2043924 3.2885792 0.8831501 2.8974948 5.4062815 5.1222086 1.1086435 0.46013016 -3.4118114 2.236724 3.5443075 1.2218299 0.13714129 -1.7216874 -5.5431137 -1.4001445 2.8891428 5.5172896 -1.647497 -1.6136082 2.557839 0.9348113 1.8954334 3.0876186 -0.30364335 0.07479784 0.26586652 -0.5296063 4.2263336 -1.3285826 -5.1136637 -1.9685093 2.5867465 2.703983 1.5945544 -0.1994682 -3.037637 2.9953241 -6.113655 -2.3210955 1.3067298 1.5634304 -2.2323787 -0.8253402 1.4575557 3.0211546 -2.303413 -0.74186236 1.686192 0.49839732 3.7702436 -1.621251 -0.2605589 0.7207769 3.8791833 -0.65321374 -2.6317635 -0.9370736 2.2104862 -2.2838678 1.2386669 2.7324321 -3.049864 -1.1302933 4.82716 1.8775721 -0.118354104 2.08128 -1.8789648 0.82274365 3.136254 -2.3562584 0.13985053 -2.0962412 2.2301297 -1.9704121 0.75383115 -1.1034454 -0.46647978 0.6742356 -0.25317907 -1.0880817 3.745566 -1.6084161 -1.9472637 2.4141176 6.275014 5.7175236 3.495351 -0.9961175 1.6251909 -1.0500242 -4.24237 -1.771385 -2.9428732 -0.51413465 -3.2035706 -2.8866835 3.3919172 -2.493616 0.7277909 -1.063494 1.3267171 0.3830936 8.949997 0.5116878 3.0056782 -2.8608835 -0.4377141 -3.9030073 -0.5048667 2.3248284 5.697056 1.3646295	Citrate(4-) is a citrate anion obtained by deprotonation of the three carboxy groups as well as the hydroxy group of citric acid. It is a conjugate base of a citrate(3-).
122164814	-1.0637995 1.7544656 0.7845529 -5.1884003 -1.0578581 -5.3740177 0.50741017 2.2294207 -0.98147637 2.2670114 3.245409 -3.0053687 0.40084207 -3.3210402 -0.6321404 -3.5544426 -0.99740374 -1.6707436 -3.6837893 1.6113677 -4.2474155 -5.4579477 -3.4808834 -5.358136 -1.6261694 1.5508635 4.363355 2.7562468 -1.5148959 -5.2363353 -0.4224961 -3.6485074 0.4159345 3.5240626 2.4039903 3.5541096 -0.47817913 3.9718287 1.0745475 5.9098573 -1.168843 -0.19735995 -0.35384318 -0.6631192 -4.3205867 0.5081635 -0.4413814 2.0675802 -1.9285417 4.658043 4.710521 0.4850844 2.2075968 3.771441 5.220413 -1.3139164 2.7448592 1.165767 -0.29201886 -0.99234897 1.0787135 -1.3046503 3.345535 1.7808022 -3.205935 3.0554466 3.3991504 0.28776672 0.93675697 0.0444434 1.3906972 2.2286744 -5.8455276 0.36844185 -3.208364 -0.74513054 -4.3332543 -0.81909716 0.72890586 1.8135359 -6.0220194 -4.071362 -2.5677123 2.7913969 3.6732938 -2.844655 0.07868871 2.5080485 2.9066017 0.6026366 -0.92861414 1.9105036 0.022397742 3.903789 -1.2666913 0.23943977 2.550115 -1.274923 -1.4257805 0.42414898 2.7318964 0.82460296 -3.2365801 -2.4358013 -1.769324 -1.1025488 -2.5729363 -1.0457582 0.37394646 4.990601 -4.209763 -1.0927851 -4.06762 0.6848852 2.6707597 -2.469745 1.2778126 2.9944189 1.720659 4.5135713 2.9924726 -0.06260848 -1.7185996 -1.2498276 1.9573852 -4.952247 6.5081854 6.2151647 -0.99787164 3.2769496 5.036106 1.2215925 -5.7080455 5.3456907 3.677199 -0.6068063 -0.7261546 -0.6692554 10.198496 1.4391295 -0.9081992 -1.913105 0.4980901 5.3317127 5.7223325 -7.7661734 -0.611444 4.0286336 -3.555644 -0.070795104 0.053029686 0.3061586 -3.6809504 2.1283553 0.36634028 -1.096167 5.373103 2.407224 5.9233904 -1.6096627 -7.4368405 0.57238907 -2.572976 -4.4722695 2.370634 -3.9939594 4.753298 3.7327337 -5.774609 1.7951256 0.58596087 4.295258 1.1578258 1.5183153 -0.085742965 -2.6523464 7.656847 7.4222245 -5.009283 -7.493909 3.3603094 -0.5274645 -3.265328 3.1857643 2.0099158 1.4470743 -2.5831552 1.323622 2.0138876 2.9331057 4.087657 5.0455074 1.0967776 -1.3467371 -1.7408075 0.7805673 2.4104583 2.140466 1.4480184 -0.5705011 -4.124436 -1.7707937 1.3924499 4.6113806 -1.5370903 -1.9365674 3.3435836 1.9251207 1.802253 2.7589862 -0.7381293 -0.4691282 0.50276786 -2.0925183 1.9896864 2.290228 -4.3928456 -1.116987 2.2699423 1.3718194 0.66964746 4.2695947 -4.2278743 2.460298 -5.269849 0.78429615 -0.8927423 2.8425572 -3.4772 3.128445 -1.2223256 1.3510916 -5.1115665 -2.8013413 2.4181027 1.4403815 2.5814164 -0.7733338 -1.8011472 0.44030428 3.5083194 1.8392494 -0.06325024 -2.103656 1.6884398 -1.8774161 0.71497023 -0.0946157 -2.7295177 1.6501794 4.836266 1.7731423 0.49209833 2.6145387 -2.4704065 -0.6203979 4.265114 -2.6885827 1.054304 -1.3423312 1.2392677 -4.3143225 -0.77330506 -0.8577673 0.25799972 1.2990304 1.2971579 2.848532 5.225921 -3.195415 -1.6095581 0.10891073 3.7625804 4.862771 3.8107958 -0.40289152 -0.3390844 -0.08724093 -0.012588233 0.16792321 -4.2427206 1.3828034 -0.0960504 0.3633914 4.702707 -1.005667 0.6105741 0.6910889 3.1440568 -0.3310318 8.314531 -0.71415305 3.8275008 -1.9070377 -0.89468676 -5.987362 0.18544102 0.3264243 4.663674 1.6990521	Bisorcic(1-) is a monocarboxylic acid anion that is the conjugate base of bisorcic, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a bisorcic.
11559259	4.871362 11.00595 0.84823257 -6.043965 -3.58575 -6.6538258 -7.975394 0.8058215 -12.526257 8.889465 14.9538145 -6.7947154 5.841218 4.3773627 3.5502195 -4.169897 7.5857115 6.296368 -14.885841 4.8317814 -0.87342775 -2.5791156 0.4684076 -8.772424 -7.435974 5.218763 4.502314 13.193514 -5.5095468 -7.0908346 -0.46969247 -5.6232486 -5.156917 4.975575 16.282755 8.99141 1.065443 7.477352 0.19438213 5.4802613 2.9321988 -8.320069 -1.9694079 -0.546215 -8.770514 4.3512373 0.054656774 1.6060699 -3.8119662 3.4118125 9.120752 7.252356 7.2755113 6.605368 1.4011232 -4.93858 -3.2720277 2.1991324 1.3373928 -5.834871 1.2929485 -9.851449 -1.2298197 11.991523 2.1980622 0.90814936 3.7887924 0.1919176 5.411159 -12.337861 7.0767007 -1.4687313 -5.143422 0.29666856 -0.9434445 4.0721383 -5.103978 9.445656 5.1589403 3.6243112 -3.5658195 1.7481205 3.5472798 12.771847 2.401023 -1.9036653 -3.9386015 -2.0749524 11.228504 -8.751451 3.2263165 2.225985 9.310139 -3.0785098 -2.7606456 0.92384124 -2.0166526 1.1249106 -0.5671723 3.151416 4.8478594 -0.44049543 -6.6693935 -2.25449 -6.881257 6.5969534 -2.9540532 2.3514705 4.755351 6.6909027 -5.505563 -0.70353466 -13.036039 -6.9956207 -1.9277695 2.3674495 -10.153577 9.841879 6.5224266 10.277378 14.301849 -0.4502538 5.8900824 2.2760975 11.199737 -19.90865 10.637461 14.627041 -7.400161 10.952066 10.242927 -7.0797896 -5.0218563 1.8638395 9.243126 -6.4890895 3.1772745 -0.48622817 12.7392 5.08839 -1.7807709 0.20226605 4.3772182 5.675488 9.069191 -16.353804 -4.2571063 9.402697 -7.9216104 -2.3107374 -2.5105171 -3.6916416 -12.245257 3.4941204 -0.71673787 -0.1342117 -1.7988687 9.621723 14.917023 -3.6610584 -11.485479 8.385922 0.6863655 -4.9109077 10.495679 1.361009 2.5916698 11.04987 -2.633134 5.2188053 -1.7953635 9.055758 -0.5530594 4.229074 -1.1736922 4.1473308 13.065611 3.2204177 -5.671369 -3.9276848 1.2115833 2.8347006 -7.2495437 -0.8222963 7.974228 2.6905048 -5.856497 -2.9167745 4.366603 7.1569996 2.9367437 11.2319565 2.5146892 -3.5975952 5.092302 7.8238792 8.942536 3.1690533 7.152174 2.8466043 2.649482 3.201968 1.441914 -1.6354827 4.2306633 -4.8396983 1.2358716 -7.83592 5.2062373 -4.033696 -2.1719732 4.488406 9.10071 -9.537859 5.9353437 -4.563972 2.8954418 -9.041476 6.020385 -4.826773 -3.8349292 11.002992 -6.1448326 4.218562 -16.281372 5.9566045 -9.925597 -1.0975431 -4.523197 6.256154 6.46352 1.9434919 1.0697385 -5.6981034 4.2924566 -1.462605 8.617666 -4.5751553 -9.639329 -10.116582 -4.3688145 -1.6774039 1.7468376 -3.953929 -0.2870841 5.9972734 -4.6517577 0.45400402 -5.147865 13.038619 10.200938 3.0271251 -0.98604065 2.7571104 4.743871 -7.3740764 11.800437 -0.62449634 -10.738853 -6.4521155 6.319244 -5.6047173 -5.6124663 -4.7547474 1.2230366 3.8120592 10.901089 -3.6860201 9.34979 -2.7232966 -5.3154383 -1.9353544 -0.8212236 2.2185264 -1.9522997 14.03006 -0.3501448 4.1171846 8.251491 -5.547299 -8.930239 9.287706 -3.5163848 4.4649544 7.897067 8.67886 0.74889934 -4.513727 8.43801 8.711584 4.747848 1.3911211 5.1681223 -2.136741 3.241409 0.08450242 1.1317511 2.2421868 1.549484 1.1078216	(4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoic acid is a hydroxydocosahexaenoic acid that consists of (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid bearing an additional 13-hydroxy substituent. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a hydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoate.
948	-0.31176156 0.07287455 -0.3365404 0.58379626 -1.4356197 0.72242826 0.55633676 -0.18885031 -0.6003354 0.78791445 0.667563 -0.360174 1.3698604 -0.74313414 0.26031122 -0.8973447 0.031075642 -0.6155178 -1.3578906 0.9740545 -0.331868 0.69825786 -0.6824471 -0.21921946 -0.9713886 -0.43993205 -0.99029756 0.13444436 -0.56587005 -1.141322 -0.95172995 -0.22440279 0.48457384 0.8965389 0.7567065 -0.7197703 -0.20522287 0.67965937 2.0207765 0.18448254 -0.080519654 -0.091020346 -0.4783138 0.14936405 -0.48723695 -0.22498864 0.5479429 -0.90569806 -1.6115184 -0.65307474 1.2161648 -0.5054172 0.015413135 0.610944 0.9011275 0.59978354 -0.95039845 -0.47667533 -0.38025892 -0.14172809 0.11690203 -0.016564906 -0.061092533 0.7531004 -0.6475754 1.4726428 0.016398698 -0.00088950805 0.31153327 0.21784925 -0.1907854 1.0445122 -1.0274805 0.047828007 -0.5672841 -0.1910409 -0.8057051 0.05263977 0.16365008 1.0344596 -0.6739491 -0.29575703 -0.31998438 1.3641975 -0.32748473 -1.0598298 0.06170609 -0.08333427 0.719709 0.33373103 -0.05255609 -0.3713588 -0.22453037 0.19343495 -0.54270613 -0.27462393 1.2108791 -1.289655 -0.30016923 -0.0094968155 1.0179317 0.32032356 -0.40523311 0.06909375 0.3392256 -0.25083527 1.1269311 -0.33458897 -0.10858825 1.0773362 -0.16423465 1.0472791 -0.023895472 0.08927652 -0.3528658 0.93566513 -0.2290965 -0.8009051 0.36784875 0.008895669 -0.5615172 -0.43291 -0.47773096 -0.4371391 -0.40076202 -0.6390716 0.62847614 0.6570447 0.55272245 0.27144307 0.4528816 -1.1238095 -0.35613844 0.29457402 -0.37949282 -0.77459365 0.46192166 -0.8553641 0.46243712 -0.31472722 -0.027899824 1.0609533 0.9080996 0.29965702 1.5222746 -0.43512478 -1.0364946 1.1716574 -0.06411983 -0.045897983 0.08113917 -0.14712572 -0.14935839 0.09323938 0.09833176 0.98331094 0.08147731 0.5968991 -0.18675438 0.29223442 -0.04500947 0.097240835 0.102465525 1.1044259 0.537822 -1.010516 1.5566106 0.83054036 -0.76968616 0.17790692 -0.27204993 0.03137339 0.17177801 -0.28476667 0.67979366 -0.12603891 1.188555 -0.22078407 -0.03210873 -1.173028 -0.20366259 0.14276631 -0.17823045 -0.5241363 0.0127380565 0.7425227 -1.8128065 0.0038406923 0.7896971 0.098095424 1.3730392 1.1069777 0.14890295 -0.11154331 0.16677438 0.44015476 1.4552989 -0.08304124 1.0651253 0.017588155 -0.5037502 -0.5444864 1.020209 1.0244409 0.3434887 -0.52928317 -0.051885 -0.22183773 0.40792674 0.93258417 -0.9475689 1.1360337 0.5569368 -0.56997085 1.3262992 0.26544192 -1.0298954 1.1115099 1.161598 1.1036471 0.56299984 -1.2887611 0.56053597 0.24579635 -1.6299582 0.12301685 -0.09890975 -0.879526 0.088805236 0.87336075 0.22810948 1.6172794 0.3443779 0.40357658 0.33465397 0.3524175 -0.88431597 0.64007986 -0.5589238 -0.062451847 0.91647476 -1.5072298 -0.37867826 -0.02446045 -1.1099162 -0.84654295 0.7191642 -0.45444077 -1.6751189 0.11139709 -0.39279717 0.09169953 1.6632508 1.2827958 0.63019735 0.91571575 -0.19425498 -1.4595511 0.22245148 -0.25280064 -0.17831919 0.2178405 -0.59814876 -0.72443175 -0.08182449 -1.155415 -0.013629053 0.25456476 0.8991011 -0.10701802 -0.61261344 0.20433739 0.26522312 0.9845734 0.5809724 -0.9980353 0.7733564 1.4924676 0.4215631 -0.27635512 -0.45056498 -1.2389011 -1.6861303 0.35993284 1.6208857 -0.7111483 -0.6006997 0.76523626 0.0156928 1.0261371 1.3000357 -0.523122 0.583065 -0.62810075 1.1883532 0.27936193 -0.18630345 0.507278 0.62720907 -0.36346442	Dinitrogen oxide is a nitrogen oxide consisting of linear unsymmetrical molecules with formula N2O. While it is the most used gaseous anaesthetic in the world, its major commercial use, due to its solubility under pressure in vegetable fats combined with its non-toxicity in low concentrations, is as an aerosol spray propellant and aerating agent for canisters of 'whipped' cream. It has a role as an inhalation anaesthetic, a NMDA receptor antagonist, a bacterial metabolite, a general anaesthetic, a vasodilator agent, an analgesic, a member of greenhouse gas, a raising agent, a member of food packaging gas, a food propellant and a refrigerant. It is a nitrogen oxide and a gas molecular entity.
5318880	-0.36692837 1.0148776 -0.06388886 -7.145698 -4.179116 -9.5405035 -4.2763834 3.367159 -3.6956215 7.296339 11.637791 -10.387508 5.774417 13.688845 7.7943835 -1.2772129 11.775412 -0.124149986 -15.670776 5.4438863 -5.6820107 -9.591279 0.31973326 -13.696393 -2.8076897 -1.5458487 5.140987 18.000912 -5.6231217 -2.6450212 -1.0398436 -2.2208521 3.9830894 6.2020254 4.4789705 6.238734 4.3731513 4.1598916 0.057104073 2.010008 -0.55712116 -0.84534895 -0.04908979 -9.407733 0.26266634 -2.5551062 8.185907 -5.241074 1.5184313 9.120498 8.239423 0.47825763 4.822029 5.0543284 0.9312384 4.9075165 -7.0815635 -2.2265215 -1.7218834 -3.6171272 -2.3539033 -6.107351 -0.07693855 8.154433 -0.44816202 -0.7801261 3.6810846 0.42224607 2.3802836 3.8829124 5.118423 2.2916803 -6.800884 3.229058 -3.688034 -4.1409802 -11.775648 11.396752 10.58091 8.448256 -3.017978 -3.4003584 -0.25110072 2.641259 3.3730257 -3.6663218 -0.6274718 -2.5077589 13.784937 -2.3848047 -1.8908752 -4.707963 2.7908351 1.9440987 1.5744276 3.3260756 3.2891238 1.6908115 -5.800524 1.5871016 5.36106 -6.686741 -9.242997 -4.456466 1.1057395 2.7080839 -4.1373644 -1.9373468 5.248672 1.8089732 -5.9941993 -4.574595 -9.597179 -3.6056118 3.966588 -4.8757954 1.0814761 1.3137314 3.2710445 10.930174 5.8086367 0.21379709 -2.5843837 -2.5454953 6.6276746 -11.696608 7.734025 9.531153 -6.06283 5.10906 6.4037156 -1.8028607 -14.1597805 1.4627125 11.436988 4.34708 -3.229737 -1.825698 11.752303 6.5660534 -8.740987 -2.0037935 -1.3718417 8.565256 12.936176 -18.442347 -3.0938537 1.7563128 -10.146714 3.2073245 5.284115 -5.1291304 -19.367487 7.841528 -1.6536187 2.4480963 5.3492966 5.9931426 4.888126 -8.104162 -6.6996956 4.3254952 -0.5669224 -8.695825 6.1112 -2.544033 13.221327 10.211934 -4.178436 -4.554668 0.00754394 8.78187 4.851672 0.082699224 0.6716785 -3.4343753 10.761587 5.6182985 -7.866903 -0.23685041 10.327729 -5.0576587 -11.0646105 -3.6035576 7.081856 -3.3539767 -10.179994 3.404444 -0.03261669 4.5169206 6.692009 4.598509 2.5952854 -2.6073356 -3.35644 3.522543 6.3947897 -4.7100673 1.2003131 0.16512342 0.70712054 -8.344462 4.723013 3.3448596 -3.971295 -3.117474 -0.28974998 -4.1677113 8.441879 1.6349592 -0.035715923 7.950324 0.8849285 -2.7771156 4.7215233 1.2886219 -2.872741 3.0463915 4.3338046 -1.7893615 2.983044 -1.9607241 -8.217393 2.293889 -12.803777 -0.058974087 3.665295 0.7386876 0.36563516 -1.2659223 5.4853935 10.364575 1.5070053 -5.4924674 -1.5970275 0.112057626 -1.3703663 -1.1434662 -1.905099 -5.9849677 0.48364142 -1.8558834 -1.3569912 -4.174085 3.738772 1.5586303 -0.26473793 -1.0857363 -4.0171547 3.4600227 1.9057246 11.099645 3.644892 3.649992 -5.7194314 -3.7447994 4.2777905 -8.0556755 1.1539688 -3.91881 -0.38479522 -7.165581 -6.2126684 -0.42294988 -7.414165 3.2561781 4.211608 2.2919729 3.6277857 2.8800263 0.8126257 -4.4849925 1.4585418 11.918832 8.173219 -4.1402555 0.9379885 8.451276 2.4185987 -2.232278 -16.200117 -2.6019633 -10.677301 5.3897457 7.2420783 -5.6345296 2.854844 -1.413292 9.651051 3.9575658 5.525263 2.8215961 8.850905 -3.2536967 -0.7657354 -8.583598 3.6995058 1.6541538 5.2798457 5.136419	Kuraridinol is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2, 4, 2' and 4', a methoxy group at position 6' and a 5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl group at position 3 respectively. It has a role as a plant metabolite. It is a member of chalcones, a member of resorcinols and a monomethoxybenzene. It derives from a trans-chalcone.
135406950	-1.1029236 7.170498 -0.17987145 -0.3788071 2.0307574 -11.013763 -4.128967 3.7725194 7.2390885 2.5445237 3.6184716 -8.657094 -3.3196435 11.64412 3.0096893 -2.044746 2.8291688 -2.4570186 -17.108091 6.314847 -5.6191616 -6.162297 -8.467129 -3.5905695 -6.2168202 -0.38231358 -2.024117 5.5789065 0.6976181 -5.5207634 2.7629757 0.39627588 3.053027 5.27319 10.107751 0.9947574 -1.213132 5.228173 2.4579701 -3.6612659 -2.833344 2.0416203 -2.2586987 -2.1311371 -3.5301569 -1.6115774 1.4554226 2.2375736 1.9707029 6.3638787 5.9473577 -3.1800013 3.986362 3.9974246 4.847002 -1.9888049 -1.0769804 -1.8365059 -4.6931777 -3.6256905 -0.09726943 -2.1068995 2.3041365 3.0786853 -4.5918517 -1.0370632 1.2853267 4.4837794 -0.21116664 0.33862114 0.14619112 0.7686565 -6.293379 0.17555791 -1.5622208 -0.8041791 -7.067745 7.950665 2.8284056 4.3191357 -3.2050626 -5.4623246 1.253909 4.768558 0.08140613 -0.30409834 5.4088535 2.1414082 5.2484393 -5.7461553 -2.386342 -1.6434798 1.5778679 0.14574769 -1.8617785 -0.65985847 2.480709 0.72157466 -0.6686428 -1.0833597 0.8906374 -0.90042084 -8.176281 0.63439405 5.9218454 0.1958611 3.9762766 -0.29838485 0.23822424 5.634547 -4.888229 -0.24019611 -1.7197567 -3.32549 10.222803 -3.7692754 0.6024041 1.59296 8.270455 5.946234 7.3046007 -0.523431 -11.651304 -1.7259893 6.7209816 -8.155083 13.187743 2.9312098 -3.163247 7.0978894 2.8943639 1.5313431 -8.946659 8.819052 14.426616 2.7593365 3.7768757 -0.3013872 9.7345085 10.184897 -0.72630215 -3.261314 2.9682517 5.603286 11.772987 -2.7645326 -4.2582917 10.896529 -9.791935 0.42442462 7.1655126 1.3672488 -13.429271 0.8656114 -2.388727 1.9081552 11.073511 5.42983 8.052646 -5.688723 -5.024051 -1.2171177 -9.833458 -3.3089843 3.628654 -6.761297 16.728243 5.4278336 -4.1173987 -1.3995286 2.4062803 -0.103675246 7.4421005 -4.850796 2.2043996 -1.6691226 5.1195846 2.275722 2.471443 2.5016477 -2.5795705 -0.06825491 -0.87935257 -3.129707 6.541597 -4.712503 -1.4406701 -1.5538436 1.5375291 -3.9028726 8.747856 0.06698793 -0.31321532 0.02756887 -3.0646834 3.2605054 -1.2745099 -4.3384 -0.051076062 -0.4848159 2.5777183 -4.0994077 4.055943 7.2152476 2.959833 2.3496504 1.2696246 -4.4948463 4.4688373 4.361401 2.0009878 3.4136524 -0.91770625 4.776839 0.41725153 6.6380258 2.2733307 4.3915677 -0.51086426 -3.5417826 -0.4933164 -12.053447 -3.2014673 1.788846 -5.543889 -6.323093 -1.7257974 -4.5823984 3.7445297 -3.2853236 -1.2226827 3.9878702 0.20230779 -0.04830031 -1.8436415 0.9639038 6.3724256 0.122776374 -1.2555598 -2.1472945 0.8584584 -5.908863 -3.889488 -0.81896734 2.9033353 -0.32890642 2.7046978 -3.1641521 -0.9681294 -1.6791524 4.682297 3.2959955 1.8480618 1.7539015 1.3441066 5.4830856 -0.53839934 -10.211972 -2.9961524 -1.5862385 -4.096266 -3.4619136 -2.6411314 3.43826 -1.3254431 -1.7560055 1.3973788 2.5818775 1.4972 0.60785836 1.488491 2.5052755 2.2989004 0.3015179 9.845477 1.923372 3.898526 -2.960083 0.998795 1.2192323 -0.3746594 -3.9159894 -0.9696786 1.3981787 4.308404 -5.9913836 -2.1881855 -2.9800205 3.7736924 -2.6965036 1.5588205 -1.4827547 9.717571 -3.3489566 0.9841435 -6.42551 -1.7075677 -0.15664646 -0.47844315 2.3419523	2'-O-methylguanosine is guanosine with the hydrogen on the hydroxyl at position C-2' substituted with a methyl group. It has a role as a metabolite.
86289792	2.0118527 3.9805148 1.2522016 -6.2566953 1.5540874 -8.443367 -1.565128 5.245846 -0.53288376 3.9754014 2.7022436 -7.4923606 -2.7138615 0.27864158 -0.32756686 -2.3588748 1.1683854 2.8111618 -15.164207 2.8547173 -6.5217395 -8.977709 -3.2839448 -13.075593 -5.1386566 7.945544 0.5138845 10.035174 -4.435403 -5.5174 1.274234 -4.1164937 0.9526832 7.755365 10.963749 5.3479767 -6.344363 16.239103 -3.1581006 5.8389063 -6.8237996 -6.2095118 0.5729084 -0.773666 -9.050844 -1.0928531 -2.2884839 3.5816364 -0.28164983 11.464558 7.3619094 0.95765936 7.8108306 4.0485754 7.9234962 -5.3674874 -0.03811014 1.9245818 0.4336029 -2.4165378 -0.8471062 -10.841814 0.68364704 13.5434475 3.6113734 -1.1483428 -0.027115494 0.7372296 2.955001 -5.0551987 -0.07876971 0.26037222 -7.004072 7.4449453 -0.93025124 -2.3588836 -5.738367 8.749173 0.9875107 2.7048702 -10.256074 -4.720805 0.004253922 6.57378 3.855902 -2.2422273 4.5243144 2.7379906 12.6796255 -6.577245 1.3576012 6.3004866 5.414223 -0.49134812 -0.31444028 -2.4898596 2.93976 -1.2125907 4.823103 4.835566 7.3586817 3.205867 -7.6217303 -1.7349344 -3.6767163 7.161009 -0.22540696 0.3831591 2.9933727 10.397836 -6.692544 6.8053684 -4.619282 -1.3450094 6.0845523 -4.6532826 -1.3482194 4.749167 7.7512584 10.09153 11.686512 4.6461782 -10.382986 -2.201484 4.691383 -18.882442 10.354892 10.055442 -3.6960049 6.7837343 9.372613 -5.8707085 -8.080756 7.962137 11.763035 -0.3348196 6.572358 2.7494054 15.524299 3.8338828 -8.657408 1.5170593 0.4611022 5.6291213 14.976371 -14.371687 -8.431402 15.367412 -11.2096 2.4189355 6.058333 1.3669176 -7.847689 2.7709157 -5.9389954 5.658727 11.527455 12.192778 17.985762 -2.3577824 -14.908048 1.813299 -7.9972897 -6.1214433 6.6472406 0.45747468 13.217158 11.778041 -7.4066005 5.9732203 6.4459105 10.279763 0.6408862 -0.18883887 -3.0047903 -1.0920616 15.985776 8.007327 -12.019469 -11.112453 -0.97870183 1.119034 -8.088401 1.6981069 7.1839027 3.5205972 -2.049816 -2.3073735 5.099536 8.001936 5.4713664 12.979118 -1.8106229 4.4213608e-05 -0.6573493 3.7875483 1.219723 7.0012884 6.2211313 2.4798698 -6.957459 -0.5281515 5.345068 7.9864197 3.1129234 -8.008444 -0.10629414 0.09064784 -0.89111006 2.8608704 -2.169575 -1.5329106 1.2911367 -10.518409 -0.039694846 1.5813106 -6.8039083 -1.9758444 7.7763243 -4.881025 -3.49772 4.580655 -5.1713667 6.7254505 -17.13643 -1.1543751 -7.4820967 1.6933751 -4.323425 7.1231337 0.2779578 1.8719935 -4.260897 -3.1234355 -1.4324629 1.2159631 13.778623 1.1059029 -7.525624 -1.3326489 -2.0752463 -3.844068 1.5375679 -1.4502529 5.505985 2.9480882 3.3353772 -3.7940922 -4.0207663 3.93871 7.1755157 -0.38482982 -3.249426 3.778712 2.7002985 0.106619895 6.3507323 -11.671167 -8.068251 -2.975971 -2.4776566 -6.69202 -0.45421895 -3.9271219 4.8658495 -2.1673255 2.7152934 -6.497579 8.879961 -3.1696155 -5.8045735 -2.53794 2.661486 1.637833 4.857466 12.968386 -4.706862 -7.076575 6.1789436 -2.733217 -4.960613 -3.1790473 -0.81793785 -3.049809 8.53453 -1.1721506 -1.2770809 -1.7392935 9.770953 5.462699 7.3576217 -1.3467758 10.900887 -0.22153766 3.5744562 -11.399507 5.2008486 -2.1771736 6.4283204 6.7780604	Oscr#32 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 18-hydroxyoctadecanoic acid (18-hydroxystearic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 18-hydroxyoctadecanoic acid. It is a conjugate acid of an oscr#32(1-).
16007393	1.7251787 13.191921 -10.736456 -5.301133 1.4027854 -10.247167 -8.037384 3.170179 -5.673249 9.891882 8.659238 -11.612049 2.1234293 12.146525 0.90264934 -8.233 2.709067 -0.7876077 -13.673284 12.208715 -5.3764 -7.596001 -10.832864 -9.124142 -7.0356317 1.8837513 -0.10602719 6.8626943 -6.0769267 -12.746189 -2.3252697 1.0515258 5.0338974 13.950063 7.16046 8.278887 -1.691545 3.477452 1.6119097 2.8951108 -5.4592967 7.705487 0.40744796 4.6210504 -9.151055 -0.95355815 15.2672615 -12.248701 -5.0993915 -4.058742 14.191465 -0.06003232 10.148958 9.482041 7.840121 1.4247922 -2.3395069 -4.0427165 -8.067182 -4.5615354 6.167338 -10.457258 1.9552082 12.008056 -10.160309 6.4606977 -0.084502324 3.084234 -7.460736 6.123554 3.9457197 8.0752125 -18.424511 -7.0825977 -7.04915 -3.5334482 -19.61078 4.068254 10.815436 11.675219 -1.5847753 -11.086381 -0.5148444 7.5840364 -3.1894956 1.8418182 4.695243 6.1285863 16.547226 -5.405287 -15.293247 -7.479415 -0.20753989 9.424061 -6.927524 5.4809995 7.8467197 -4.5465546 -2.941892 2.7564812 8.121876 -11.630708 -14.415638 -5.1527643 4.7902594 -4.1894264 -1.1571649 -4.0850606 -2.343877 14.996156 -5.8877373 -3.7829847 -16.92026 -7.5325994 9.149084 -4.460333 8.134249 2.5615337 2.2685635 12.376938 10.408485 -11.905094 -10.34346 0.2802047 14.511235 -13.75506 26.311335 9.545641 0.7518918 11.8486 10.456273 4.0455394 -19.134403 12.895374 20.475174 -1.173056 3.3838785 -4.715226 13.622239 10.176056 -5.3356614 -0.09134774 0.055054493 6.7388062 19.868994 -11.327214 -7.3732443 16.071156 -14.955377 3.4911723 12.388742 -4.0801187 -17.38763 1.8935593 -1.1976715 -5.1637955 10.733233 7.070868 9.946786 -15.847957 -8.319844 0.033150766 -21.544174 -0.55101323 5.562409 -13.189065 27.017136 9.244564 -5.067381 -3.4014487 1.0566257 -1.4451157 18.729889 1.8892 2.3795388 -5.6881857 15.535491 10.950886 -3.0124054 0.7221216 6.5144577 -0.39854315 -5.9590716 -9.358066 7.612938 -4.84085 -9.991418 5.1777983 0.19644642 -3.9664917 26.659693 1.8033316 4.573382 -4.2723923 -7.2643943 -1.6421282 3.5666313 -1.1749617 -0.01916571 -4.152862 -0.6457731 -18.685394 4.7532096 10.697483 1.769545 5.34629 3.5438256 -4.743813 13.967854 5.5324965 3.1089544 8.628874 10.219448 11.1075535 9.682033 13.464661 -6.7275257 4.6021695 1.0659816 -2.578104 5.626662 -14.364626 -8.530647 -2.8573928 -17.647661 -2.7761493 8.029687 -8.748458 -2.9432714 -3.5610752 3.2874393 8.978255 -0.47009847 -6.863088 -1.2027187 4.105051 -1.2384214 -3.4772527 0.036485814 -0.11303921 6.2668905 -13.3890705 -5.656414 -3.148277 0.5415286 -4.9519405 10.916516 0.31512344 -3.7483535 1.8856585 8.682105 11.766196 4.569188 0.844969 -4.744356 5.6576767 8.365981 -6.5499616 2.2414768 -12.523342 -0.9031157 -8.499162 -15.769189 0.42671153 -4.819485 -1.7230268 -0.39200783 10.852654 7.342845 5.2156944 -0.69512177 3.590912 12.416056 12.866056 13.409207 -8.034731 4.693784 1.6854781 -5.162549 -1.6360271 -6.288449 -7.6816416 -5.1742735 7.140008 6.5286307 -5.276281 8.45296 0.69799 0.83178866 -2.9165092 11.17817 -5.4824066 10.117446 -4.996764 5.1968966 -16.12504 -2.3413546 11.615022 6.1666274 4.2190847	Ceftaroline fosamil acetate monohydrate is a hydrate that is the monohydrate form of ceftaroline fosamil acetate. A prodrug for ceftaroline, used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antimicrobial agent, an antibacterial drug and a prodrug. It contains a ceftaroline fosamil acetate.
121596215	1.9801967 3.432497 -2.0813603 -5.0216455 -2.0347972 -4.0865374 -5.7567415 1.8901837 -2.222246 5.666764 4.190551 -6.9806943 1.890285 11.465435 4.227942 -0.14590949 6.643609 -1.561964 -7.952999 5.0132437 -5.61373 -7.400976 -3.2783365 -7.764538 -2.2306433 1.0751973 1.9048519 11.307715 -1.7802887 -2.3111982 0.38664496 -1.5988699 -0.47946906 4.3843 5.221103 1.920191 0.25406662 4.854422 -1.4570295 -0.15232976 -3.0296273 -0.4979564 4.2238784 -3.828714 0.51006615 -3.1404335 4.1784277 -3.3349853 1.2736121 8.716677 6.3302197 -1.6335194 3.7941666 2.8563702 1.9663855 2.6272686 -2.6850827 0.6035201 -1.7896233 -0.9903352 -1.0431886 -6.1333294 -1.2991126 7.3729568 1.2684263 -0.09315961 0.97254026 1.5284204 0.88409287 1.4636791 2.4250426 2.1301203 -3.9284291 -0.90303874 -1.105709 -4.4656854 -5.736501 8.771326 7.4049 5.1325917 -3.33594 -1.5344694 1.457705 3.1939268 3.1441925 -4.0596256 2.8279471 -2.9416978 12.612833 -3.7058272 0.09815447 -0.3174662 -0.39325547 0.779649 -0.19648702 2.4750845 0.36171806 1.1677582 -3.6813295 -0.034268506 4.5282493 -7.443563 -8.668685 -2.1024191 3.6178892 1.317242 -3.6326933 -2.6495798 -0.05067599 2.0708888 -4.2264714 -1.2752447 -3.3799114 0.14501458 4.8630166 -5.7619944 1.0351061 0.5389802 5.01099 7.0035963 4.556121 1.9346585 -3.9214938 -2.6189115 6.1228323 -9.285886 6.4185257 5.5477033 -4.0200014 3.5659993 6.1008124 1.4555222 -10.968803 1.9225866 10.159186 3.6605904 -0.02468127 0.8747884 9.692824 5.961419 -6.7758594 -1.645186 -2.9076126 5.0135384 6.78735 -10.481571 -1.1501888 1.9916658 -7.953422 3.3409538 1.0895829 -2.6653392 -12.109399 3.87481 0.048164837 -0.3589116 6.1567206 5.6648955 2.9260128 -5.2095056 -5.8690453 2.1006112 -2.3520892 -5.977762 1.8938018 -2.0783272 7.3305697 3.506166 -3.2552974 -1.0925174 -1.4744776 4.6163406 4.0158696 0.768729 -1.0760989 -2.5306072 4.9213166 5.8901486 -3.553073 -0.5598618 4.7391853 1.6051875 -7.237098 -2.2314577 6.0227065 -2.6536562 -6.967686 2.5674348 1.8104976 4.649219 4.9868517 4.742409 0.62381 -1.0048105 -3.1238353 -0.13786376 3.541818 -0.69088286 1.3349298 1.2366866 1.5399282 -5.458973 3.4977365 3.705144 -1.5984306 -1.726442 0.48187163 -2.0365162 3.611128 4.482535 -0.27349362 4.3191323 -0.19514957 -2.5776157 1.1980639 1.4818432 -2.47758 -0.7158451 1.5663316 -3.968177 1.4624659 -2.3788974 -4.184292 2.7194698 -8.937719 -1.9003308 0.7912 0.35313365 -1.9938084 -1.1138237 2.6221323 4.5853767 3.9786413 -5.6430855 1.9251606 1.5119102 1.9068062 0.31955156 -0.5909685 -4.156889 -0.9756218 -2.7133694 -1.6168606 -0.9467257 1.1876193 -1.0869642 0.70984435 0.14821137 -2.793159 -0.53483075 1.7979736 6.063409 1.1106642 2.9459684 -1.1327113 0.052105606 5.200658 -6.1200714 0.86182445 -2.0749395 -1.8396025 -2.4994624 -5.231201 -1.6049036 -6.9492106 0.7801559 1.3632686 -0.6245342 3.3185635 2.6877005 -0.6348269 -2.6069882 -2.029173 6.6425676 6.097091 -4.3337483 1.1524407 2.8051183 2.4080682 -2.8318079 -10.175188 -3.172162 -3.236387 3.852946 5.4162836 -6.142632 -1.3009311 -1.1803238 6.115236 2.623679 1.1626931 0.15610883 8.37117 -1.0836873 -1.1106439 -9.357647 3.6736534 -2.2308013 0.103447005 5.518335	3''-hydroxycannabidiol is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 3 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.
68544316	-1.4374859 6.573245 3.9174402 0.4244218 0.8858209 -17.233475 1.5534585 -0.8578303 10.702007 3.0443606 -1.4710854 -5.0317535 -7.988377 6.8271456 3.8830383 -1.3760723 4.33039 -6.55914 -20.563519 9.076386 -4.3029375 -12.541453 -8.776035 -4.339678 -8.220132 2.6491082 1.5448529 4.2589564 1.7237074 -4.840096 1.367829 -0.6607525 3.2377489 7.3009424 14.560017 0.091272965 -3.840092 7.671244 2.1205711 0.08845439 -10.234194 2.5234985 -1.4097989 1.4761301 -2.6171482 0.8399503 -0.31240767 5.1206374 -0.86525583 17.130165 5.4702725 -2.067902 7.735358 -0.13341254 12.233904 0.7751868 -3.2735438 7.3361526 -2.4381719 -1.3316545 3.473248 -6.4349594 0.569746 4.4495955 -4.510977 -0.6451804 2.7096288 3.9366863 -1.8923613 -7.2836633 1.2831291 4.121378 -6.485106 3.9771228 1.2933872 -4.8644834 -12.36065 9.740384 -1.8004444 1.3637407 -5.9911947 -6.51747 -3.9001155 1.8533571 3.3445852 -0.9163459 8.311898 2.0483537 5.6208835 -3.3015268 -0.5849832 -1.3800513 -0.14386643 1.7876015 -0.33531216 -3.903972 7.4713297 3.097991 -0.16141176 -2.9865088 7.0086927 -0.2802006 -11.253563 -0.23803946 8.493072 3.6431854 0.37788266 2.8496912 1.9986479 2.4855456 -5.6357207 4.9028273 4.486587 -2.5732243 11.979339 -8.028173 -3.7825074 3.5845575 8.819235 6.110908 8.100464 1.9373224 -10.350738 -3.3796158 3.7128315 -15.548106 11.785038 6.478712 -10.620242 6.7340317 -0.5926229 3.5804396 -8.466797 11.338956 18.215624 3.8320508 5.391225 -2.3550231 11.625655 10.810101 -6.3723984 0.8350409 3.8618982 2.678613 18.176285 -4.7064443 -7.28324 12.334851 -10.280868 2.1327953 8.703411 2.8027415 -8.077881 2.8117614 -0.60600805 5.7890415 14.796816 7.421427 15.313517 -4.042283 -14.028403 1.5736194 -6.207472 -0.9722417 4.66756 -1.9992158 23.590239 5.584299 -7.0584645 -0.14801425 6.646129 9.03724 6.680348 -2.5363872 -2.1207194 1.9403056 9.805957 9.034957 -1.9922568 0.2594002 -9.099349 1.5498705 -8.710959 -0.35608757 1.3199137 -3.4308257 3.8826811 -7.6151414 1.7395059 -1.7238688 5.902849 4.4769707 1.7484324 5.302132 0.7221008 7.005145 1.1046791 1.3642669 1.4972541 1.16759 0.96072 -0.87185854 4.4540524 9.887479 4.4425874 -0.96285516 -2.5998867 0.07292616 -0.025442723 6.6830163 2.5356472 -1.2734144 -6.864937 -2.8698628 -4.678679 6.709279 -1.8694532 0.87652063 4.476974 -6.3915105 -1.9369222 -2.265652 -0.049320772 7.927948 -2.702282 -8.650939 -8.032917 1.146948 4.5642705 2.1348348 1.1382021 1.674978 2.8899558 2.6329987 -2.9152212 0.38795137 9.899615 -0.0683036 -10.500328 -4.984873 -4.1482663 -2.8804564 -1.9620059 -0.4558124 7.7063007 2.3104453 0.8035198 -5.95472 -1.6236228 -1.8526735 2.5409093 3.0066757 -5.654485 5.097193 6.671944 7.970671 -0.2638049 -12.345539 -6.3951206 3.2048857 -6.69077 -4.462781 2.3695674 0.264062 1.3505148 -3.4132788 6.7396603 2.9126477 6.6756606 -0.4824998 0.38535154 1.3886657 0.288988 0.17637779 12.398621 13.051079 -0.32364333 -5.665945 5.762554 5.074441 1.5690957 -3.363326 1.101038 -0.8006109 7.9421678 -7.1391478 -5.016153 -4.3313975 9.742974 3.6299512 2.4351676 -4.5761003 14.725154 -0.68930113 3.5771785 -11.207775 -1.2378445 -3.274611 6.4018884 3.5071743	Alpha-D-Galp-(1->6)-beta-D-Galp is a disaccharide consisting of beta-D-galactopyranose having a D-galactopyranosyl residue attached at the 6-position via an alpha-linkage. alpha-D-Gal-(1->6)-D-Gal in which the configuration at the reducing end anomeric centre is beta.
91848604	-2.3271275 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.2751307 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.50187665 17.737724 0.6898062 -5.2229047 11.170491 -4.5837946 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.128675 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348852 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.8849636 -6.885982 9.922898 4.7550173 -0.08778374 -4.358305 11.021786 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041644 3.8765008 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976498 18.285799 26.465322 6.0833225 7.5749354 -4.065649 17.140242 16.221905 -10.916313 0.7550254 5.9930053 4.4381943 26.932388 -7.2063165 -10.398538 18.721073 -15.5276575 3.4320884 12.275757 4.8924317 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.24226 -21.038948 1.776036 -9.642932 -0.6868724 7.006269 -2.864933 35.146343 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892763 -3.8947146 -3.8307428 2.0962124 14.157764 13.696691 -2.9476354 -0.74037 -13.8894005 2.8463154 -12.124666 -0.4190532 1.3232123 -5.320441 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778345 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.65585315 -16.437561 -7.2368507 -5.533235 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576841 -2.7598069 -2.5699902 3.8585749 3.9902976 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.997363 -9.8645935 -7.671033 3.9322753 -0.30997434 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264681 -0.6336341 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a trisaccharide that is lactose in which the hydroxy group at the 3' position has been converted to the corresponding D-galactopyranosyl derivative. It is a trisaccharide and a partially-defined glycan. It derives from a lactose and a D-galactopyranose.
25203619	-2.534021 4.359597 -2.5664568 -2.608453 -0.23042852 -7.9256907 -3.107705 1.6741135 2.0066202 1.1922872 6.1564226 -9.709347 -1.3661778 11.205205 5.8459644 -0.61842513 6.2586055 1.648176 -12.954496 3.9276564 -2.4066417 -9.577916 -0.077558726 -6.085713 1.0490671 1.805694 0.53350145 10.34448 -2.1045167 -4.3238196 -0.13334271 -1.6739734 3.5212038 5.2770333 3.5175633 3.1696942 -2.2223845 3.5560508 0.29347473 -3.2586882 -1.9630046 -0.53448445 -0.32851166 -8.010931 1.5103507 -2.374011 6.902344 -3.2706761 2.9226134 9.033295 5.922258 -0.4236587 4.760789 5.0660515 -0.62276727 3.7058856 -7.1291146 -2.6226525 -2.1360226 -2.3514626 -3.0925512 -2.9232168 -2.6405437 2.592247 -1.9183314 -2.9902523 3.483403 5.504587 -3.2219806 4.796648 4.805183 -1.2433931 -1.2742963 -0.29727423 -1.4447604 -6.978479 -8.53462 13.726591 10.278299 8.681162 -0.28537813 -5.2935405 -0.5352696 1.0745164 1.4945419 -0.4375026 0.35150635 -3.8687062 11.386217 -5.7473607 -0.93049115 -3.9762027 -1.4649584 -0.53215444 0.349518 1.785635 2.842171 1.9221408 -4.3829293 0.5332744 1.182304 -8.340204 -11.081481 -1.5250006 7.79486 1.2794981 -1.234305 -1.6323802 1.9278109 -0.34513438 -5.7058196 -2.0218012 -2.0642912 -1.3325486 8.82982 -4.470435 0.007860452 -2.3103008 4.175889 9.429437 7.136 0.7459712 -7.9627666 -3.2144659 8.842048 -8.43191 8.8878975 5.6098146 -6.080057 4.1890345 3.5853827 0.25941348 -9.704082 0.5267598 14.666218 7.042407 0.67893773 -2.4146192 6.9975643 11.302255 -6.188835 -2.0253758 -2.81327 5.266467 10.911675 -6.5576134 -4.8542676 2.2801213 -8.6752825 1.7214013 10.099207 -2.5192578 -16.998102 3.5240064 -3.1206107 2.5392349 10.200406 2.5284202 0.40526554 -8.452829 -5.246248 2.0127099 -3.4829538 -3.1037874 8.164927 -4.1658235 14.392831 5.1063237 -3.4464486 -5.2671375 -0.52490485 2.9799917 7.139735 -3.3847206 -0.74061704 -1.4875668 5.060082 3.3117912 -2.6917217 4.988001 1.2681872 -1.8065971 -10.399763 -4.910948 3.173599 -3.2648633 -4.8548164 4.8050356 1.3461 1.1613232 2.6339808 2.9406505 1.5908668 2.766531 -7.788798 -0.07127366 4.8072367 -2.4839027 -0.36892554 -0.22704545 1.6880677 -9.837858 3.3176527 5.551551 0.3090034 -0.61289227 -2.0410676 -4.063694 3.9660559 1.1002808 0.82631254 8.433094 0.47296667 -2.0329423 2.7953653 0.6482015 -0.59524333 3.1959057 -0.05837547 -4.418333 1.9430828 -7.854787 -4.505729 1.8257699 -7.373447 -4.0128856 4.250907 -3.6122332 2.448223 -5.6610274 6.024273 8.019871 4.106383 -2.4191399 -4.1653404 -0.62590677 0.51185995 0.4970244 -0.2222963 -5.316007 -1.3470118 -8.905367 -8.176036 0.418729 3.9452066 -3.0854602 3.8628504 -1.4768373 -1.9375324 -0.50109625 4.7865562 7.5728436 1.2159654 2.8840938 -0.86050117 -1.0293001 4.7489185 -7.9982643 -0.638358 -5.781206 -0.050958425 -9.293718 -5.763506 3.4533598 -5.5504293 1.0721961 3.89415 1.232907 2.7416415 3.4478612 2.3754737 -2.0868487 -0.24903478 10.824501 11.033499 1.8511709 4.315252 2.3013706 2.8941736 -1.9071889 -11.458101 -6.6517754 -4.583544 6.1387773 9.857168 -7.844151 0.4127726 -0.89123255 10.916816 3.3586495 -0.81029004 -0.49689567 10.038324 -1.3133423 2.8906994 -8.581619 5.9285808 -3.5457463 3.7380757 7.2700787	Versiconal hemiacetal is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 2-hydroxyethyl group. An intermediate in the biosynthesis of aflatoxin. It is an anthrafuran, a lactol and a versiconal.
53356207	-6.45766 3.7684426 1.2204589 -3.3216693 -0.9245792 -9.806713 -7.239788 -2.8320127 -2.3170884 0.24541597 11.445009 -10.613558 1.0676732 14.277225 7.3008933 1.6382952 2.3599648 -0.3127072 -15.892071 9.50836 -3.6742878 -5.004566 2.3810098 -7.4415336 -2.2364738 -0.09370835 -1.7634889 10.843299 -1.7387725 -2.375674 4.1375155 -4.1424704 3.4234204 5.65019 1.3822224 5.3860326 -1.147204 3.6324618 -0.14593998 -2.564135 -2.1711614 3.5656738 -3.1594145 -7.755993 3.617376 -7.4702415 7.360854 -5.317336 2.962433 8.254231 7.35222 -1.8980279 3.3204808 3.0938344 -0.046088837 2.1418474 -3.5965288 -0.6850166 -4.930814 -3.3339415 -5.513673 -3.651546 -2.1991944 7.0690527 0.97758555 -5.4292426 3.3239954 -0.5253574 -0.072077215 3.7792335 2.15605 2.2268827 -0.5398625 2.8065686 -3.6493764 -2.4678924 -8.862022 12.753022 7.5782595 8.816273 -1.4718895 -5.4683247 -1.1535707 -0.5132517 2.8146043 -3.4045498 -1.3928459 -3.1733122 15.347996 -1.8223875 -3.5816698 -7.412743 1.3609155 0.7398004 4.4923277 4.9590626 2.6258652 1.5325059 -3.5534644 -0.42009366 2.5656369 -7.356642 -8.116569 -5.5125422 2.770915 3.0415497 -1.2648568 -6.1024776 2.7999835 1.5988402 -4.469739 -5.2402315 -6.164022 -0.97549105 8.494154 -3.366689 0.027272962 0.5154091 1.5510396 3.5690787 5.318412 1.0031776 -6.0550566 -1.1427056 8.793887 -10.476341 7.3799496 7.95393 -6.6527524 1.4879451 2.9308233 1.5920013 -10.420779 1.6375958 10.535258 4.778886 -2.1211183 -2.6582544 6.5183954 5.3557487 -6.731319 -1.0441608 -2.7149181 3.3945193 13.011094 -11.144766 -1.5213692 1.02144 -4.916431 3.6074352 7.560007 -1.9128579 -15.774877 4.300455 -1.5427225 6.1810665 8.13847 1.5156285 3.893565 -8.319521 -6.4527345 -0.7022732 -2.695223 -3.164544 9.958637 -3.4595647 12.310713 6.722453 -3.0476005 -2.344457 2.4865773 3.1322436 5.802673 -2.7809317 2.603569 -2.0295637 7.685999 5.160366 -7.3047686 -1.1875165 3.3613079 -1.0886846 -8.13939 -2.1978564 6.1895647 -2.5258589 -5.459385 3.635433 1.9143972 3.638284 2.7643778 -0.516009 1.9643285 -1.6017383 -4.3764586 0.76598704 3.8811631 -3.4487224 0.2445404 -1.9028875 3.8542478 -3.9760609 5.3663845 3.7707114 2.5594335 -1.3439062 -3.604239 -1.0395315 4.1297593 3.5990493 -1.1015134 3.9733832 -1.0353432 -0.58911246 3.0295691 1.9233395 -2.5892775 6.75565 2.146977 -3.089377 5.0692596 -8.026028 -5.163165 1.2790246 -9.312332 -2.83016 6.641283 -0.38404948 -1.0015677 -2.3827655 4.44441 11.164626 0.024276197 -4.04721 -0.6022966 -0.10580227 -2.3847008 2.0498757 -2.7227917 -2.2433007 0.2662725 -3.6864586 -0.8998922 -2.0662296 4.630226 -0.6282768 1.1783249 -2.0935283 -3.1768196 2.83545 -0.65810233 6.7047486 5.8280716 1.0038909 -4.031622 -2.4752233 0.72168016 -6.5659294 0.6839606 -2.6072943 -2.346179 -6.1680326 -3.5110047 4.5388184 -4.860916 -0.14153591 -1.9660153 1.6896794 1.4478874 3.0075674 3.4362423 -4.8706965 -1.4351256 7.4832053 12.89594 -0.96112627 4.9352913 3.756831 4.6333113 -0.6017897 -10.010105 -6.5620103 -9.065641 8.230582 10.277999 -4.2924805 4.821822 0.46580696 7.138065 -0.625757 2.2536197 0.82132226 10.432713 -6.191119 2.3651712 -6.2665343 -2.296559 -2.7469485 3.495612 6.605767	(+)-(7S,8S)-1',4-dihydroxy-3,3',5'-trimethoxy-7',8',9'-trinor-8,4'-oxyneolignan-7,9-diol is a lignan that consists of propane-1,3-diol substituted by a 4-hydroxy-3-methoxyphenyl substituent at position 1 and a 4-hydroxy-2,6-dimethoxyphenoxy substituent at position 2. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of phenols, a primary alcohol, a dimethoxybenzene, a secondary alcohol and a lignan.
12594	4.9565067 4.4582767 -3.2074988 -0.5800972 -3.2571714 -8.589369 -7.1689715 -1.6535368 3.901936 8.202839 7.332598 -4.74106 -2.2797666 12.669687 4.746934 0.30721688 9.468991 -2.5729213 -9.377211 8.701951 -8.042981 -8.356257 -8.615378 -0.7749856 -7.7851 0.17362924 -1.0168644 14.062512 -2.7273414 -4.326424 -0.2301638 2.7749848 -1.0067108 6.4248385 9.405274 1.0303723 -2.4590082 4.9569106 -6.1697593 -1.4381288 -5.469996 3.644631 13.302806 1.3635027 -0.38293815 -4.2981157 5.2302628 -3.9655082 -3.866303 6.931615 5.5610223 -3.5478623 7.400998 -0.6967712 1.341341 8.536722 -1.5154684 6.6105027 -2.6202612 0.06708591 7.1944785 -5.3144836 -4.9851155 8.402359 -5.776367 -1.8498553 1.4160684 4.205358 2.7697995 -2.1920378 -3.1901236 1.4234295 -2.129273 -1.7810335 4.8119106 -7.239727 -3.475996 11.321994 5.73267 7.0442657 -1.5578574 -3.5617297 -0.009707391 7.6892114 2.2910492 -6.9858913 1.4182017 -3.120975 12.47199 -5.6499853 4.144217 -2.1744442 -5.5111055 3.5499432 -2.036647 4.794928 0.31917626 -0.8434833 -4.686577 -0.32236958 -3.2053273 -9.381325 -9.128721 1.2873771 6.3496313 3.5241735 -8.124729 -10.173502 -4.865952 6.7841234 -12.013016 2.4286258 6.2222857 -0.6090091 6.747936 -4.578365 0.1928024 -0.4367822 3.9390008 8.703096 4.4502864 3.036298 -4.809864 -6.0486 10.354584 -10.351808 10.542566 2.5741537 -4.199433 9.433737 4.083607 1.1024762 -7.77233 3.584692 8.0738535 3.3614495 7.6455345 2.7220845 6.229488 8.40989 -7.2670436 0.32465538 0.8067559 3.978204 3.0864139 -3.221757 -6.7574906 5.7743325 -3.5451148 0.45486438 -0.9656774 -4.5955853 -2.5982049 -0.7100892 3.6592667 -0.76347303 5.956265 2.657455 5.734582 -2.932742 -6.0295796 1.8298739 -9.250245 -1.2586371 -10.186021 -2.603656 8.243252 0.29918006 -5.5018735 -3.20256 2.3976972 3.6329427 2.0900059 1.3146383 -2.088726 -1.0754845 0.7069707 9.000478 -1.3394147 4.031957 -2.986539 9.422621 -7.555166 -0.68881446 5.6952195 0.8433948 -1.3969889 0.73119235 2.7657526 2.2164364 7.704232 6.9129663 7.3905206 -3.346953 1.5318877 0.37714016 8.356441 -0.20857522 0.5645698 2.4211864 2.531882 -4.596631 8.815588 8.310975 6.128452 8.359037 2.238308 -0.12561119 1.2840309 7.4832225 -1.386766 -1.5680355 -5.836091 -4.7312093 3.1479368 3.2921371 1.6314318 -5.5816627 -3.5391343 0.5823759 3.9409914 -6.4155965 -5.224572 1.0043366 2.103301 -9.59823 -2.050993 2.3551545 2.1938195 5.0624413 -0.63824064 1.0810093 6.832385 -0.9222553 1.0269272 3.26951 5.2608795 1.5470483 -2.4082265 -8.074101 -5.0031037 -3.6739936 -4.3424015 2.4481869 -6.1204376 -0.50277984 2.9769125 4.0579495 -1.8175285 -5.8708997 1.3762782 3.2319398 -1.3792365 1.043333 -1.768057 6.705667 6.2060394 -5.347528 2.5219848 1.4449509 -6.320842 1.9750041 -3.7015097 0.5049603 -7.42131 -7.911247 0.6613147 -1.8370925 4.0156984 0.6091303 -0.91642153 -1.6293011 -4.8130636 10.317324 8.800217 -2.4703643 -1.5812365 -3.4351006 -0.5001987 -8.005556 -10.726977 -4.9213557 -0.40797663 3.89674 3.4723847 -9.937206 -8.47228 -1.156822 11.359109 4.5094852 3.384308 -3.6025133 13.702097 -0.1041233 -3.1352065 -9.53251 1.0494812 -3.8208947 3.0090854 5.0787477	Dehydroepiandrosterone sulfate is a steroid sulfate that is the 3-sulfooxy derivative of dehydroepiandrosterone. It has a role as an EC 2.7.1.33 (pantothenate kinase) inhibitor, a human metabolite and a mouse metabolite. It is a steroid sulfate and a 17-oxo steroid. It derives from a dehydroepiandrosterone. It is a conjugate acid of a dehydroepiandrosterone sulfate(1-).
440769	-0.65934545 1.0781159 -1.1159371 -1.1009704 -0.86528635 -2.0628657 -1.318727 0.37126073 -0.6939555 0.6799237 0.2707222 -2.6646073 0.6245453 -0.9153825 -1.7499763 -2.432219 1.1318622 -0.088702105 -4.948559 2.2619698 -0.2203911 -0.98853767 -1.4823041 -3.082599 -1.1121652 0.940587 0.22468731 1.857772 -1.0008229 -3.4337325 -0.51736367 -0.7257979 0.76593816 3.2285554 2.7804399 0.3483215 -0.46667778 2.186806 1.4175993 0.7462442 -1.1187303 -0.26379573 -0.46160355 -1.1034873 -4.155802 -0.0833143 -0.25811395 0.7123573 -1.2748994 0.8007337 2.5942898 1.2000282 0.4468953 2.3235075 -0.43616816 -0.22187036 0.8087534 -0.8854301 0.2696789 -2.0651076 -1.2067188 -2.5280693 2.0222247 3.730991 -1.4063267 1.954581 1.7465284 0.13263923 0.027332865 1.2781465 1.0929042 2.6471796 -2.5229042 -0.22579409 -3.276311 0.10452065 -1.5096557 0.70222634 0.69697887 3.0439532 -1.7309427 -1.3397202 -0.72320896 3.9215922 0.17802677 -1.95853 0.53778976 1.1182272 2.5711048 0.36412537 -1.2534438 -1.2899256 -0.52701944 1.1176 0.5940547 0.16668475 0.81509686 -1.1200846 -0.9078268 0.9109728 2.6295204 1.2388477 -0.6358902 -1.2430991 -2.0202758 0.8951297 0.045789175 0.7393281 -0.97390187 1.6831274 -0.8350708 -0.5366224 -2.0708225 -1.0012594 0.19007531 -0.56370276 0.88006413 1.9882326 0.9485583 2.5571475 1.1730499 -0.98523605 -1.6500704 -0.22279105 0.0016854405 -1.6494415 2.9126313 2.7037315 -0.7478353 0.19256641 2.791273 -1.2990104 -1.6094707 1.18703 2.1811323 -0.8278276 -0.8531724 -0.09056002 4.7215466 -0.2873123 -0.32781082 0.54256225 2.3741326 1.9031703 3.6345932 -4.232292 -3.0282812 2.724526 -2.6899405 0.44652796 0.79250073 -1.1299843 -1.8760195 1.4799905 0.5340207 1.5437055 1.5783463 2.7237074 1.3320943 0.16178511 -2.724715 0.18210308 -0.14976639 -0.5606529 0.32485873 -2.9230804 4.717829 2.1213052 -0.8650274 -0.055602238 -1.2223285 1.6025862 2.027777 -0.72379154 0.52846974 -1.4779558 5.0341897 0.9333557 -3.4246738 -3.4334862 1.7514994 -0.90634775 -0.9808712 0.09285867 2.4807372 2.0817504 -2.0824995 -0.067339316 1.9995992 2.0710073 3.9224744 2.487258 -0.81387913 -1.7596877 -0.91516525 0.3720575 1.6380438 2.007148 2.5485098 -1.0705607 -1.2609774 -0.044489793 1.5602481 0.97693175 0.36078078 -1.8381872 0.16566959 0.07707566 1.3976701 0.17668167 0.032238714 2.048427 -0.09131198 -1.2870145 2.6697247 0.78335583 -2.745015 1.5412111 3.4021683 0.8503869 0.25478777 0.86315095 -1.8026106 1.1846018 -4.2278175 1.5999643 -1.7589015 0.82630473 -1.604958 2.7702396 0.20613082 2.7880175 -2.4653091 -0.6074689 -0.17929214 0.8439949 1.8076098 0.35753238 -1.3336385 -0.712767 1.2704313 -1.3448606 -0.07180238 -0.0043027103 0.5007619 -1.4463797 0.22062717 -1.3625228 -2.7518249 0.52760124 1.9038024 0.5457351 1.2344913 1.1751133 0.078690164 0.5646837 2.7483683 -3.2592971 0.38751182 -0.93028784 -0.63218296 -1.5363084 -0.5318562 -1.2415149 1.4747794 -0.3898942 2.7316198 0.32590294 2.1536088 -2.1852798 -1.2673297 -0.11561759 1.9084585 3.6212673 3.418219 0.47532272 0.07119852 1.3827441 -0.6450651 -1.6347095 -2.966149 -1.691256 -1.7193854 -0.39066884 2.3665915 -0.3306585 -0.60539865 -0.5079148 1.6292146 0.4432618 3.9522853 0.17850924 2.490143 -1.2366275 -0.07100796 -3.7740107 0.63506246 1.2789172 2.8587964 2.110482	Gamma-amino-gamma-cyanobutanoic acid is a gamma-amino acid that is GABA in which one of the hydrogens at position 4 is replaced by a cyano group. It is a gamma-amino acid, a monocarboxylic acid and an aliphatic nitrile. It derives from a butyric acid.
2247	0.8940321 10.409227 -3.4335256 -6.579381 4.754305 -6.3013396 -15.239345 6.2361116 -9.50024 5.555866 9.802383 -11.3008375 -0.4866004 15.60575 2.8014503 -4.1463327 5.9313064 2.8928523 -11.601747 7.8643675 -9.261511 -0.08687724 -5.5454574 -12.379713 -1.4953045 -0.707231 0.45261788 12.463859 -4.435296 -4.778327 0.38242596 0.938986 2.9185152 6.061274 0.45705393 4.4021144 6.1505814 3.3647792 -1.8495198 -2.9260783 -5.4978743 2.5732155 6.761061 -3.7162383 -4.783013 -4.678667 12.371408 -8.187727 -0.9040779 2.8946679 9.178775 1.900956 4.312869 2.8366127 -6.307662 -0.62746143 -2.8407104 -7.4693804 -8.262892 -1.0998583 0.62786794 -1.4333235 -1.781922 5.368422 -0.4404356 1.9852577 -2.9613614 -2.3868046 0.03673774 4.511553 -1.5919777 1.6380591 -1.8858086 1.725836 -2.7653303 -1.9775039 -2.2148104 12.310365 9.847493 9.347225 0.24595644 -7.4752374 2.4527206 0.830924 -1.3152564 -4.5310473 3.756632 -1.9710151 15.373691 -5.8515344 -3.3056521 -9.873726 -0.52007455 -0.103787646 0.14745809 4.1439734 -2.9825373 -1.5812956 -8.811947 3.7860274 -3.2552063 -6.411279 -9.523963 -3.931998 5.570995 4.978277 0.6941728 -6.5992317 -0.5659306 7.0671225 -4.971553 -5.5228753 -6.3727975 -4.114719 12.324825 -9.514765 5.3020535 3.483171 2.630055 8.685612 2.0935822 -2.058901 -10.141792 0.24832122 11.647069 -10.319443 10.188485 10.323224 1.356553 4.1669984 9.494864 0.96235204 -14.869771 5.7503295 11.764503 4.31967 -1.7022932 -4.678103 3.430438 6.3854423 -4.3658857 0.27244824 2.6401353 6.8823485 12.649896 -9.127639 -5.002902 7.0488696 -10.990077 4.67225 12.797748 -6.6340876 -12.593034 2.3607957 -4.0111246 -0.90590763 5.8560553 3.0615706 4.1951995 -10.44176 -4.008138 -3.295156 -10.769769 -5.420958 5.7897263 -7.976583 17.325863 4.7426605 -2.666508 -3.4073343 -0.9267106 -4.889736 11.82535 -2.8264232 5.867801 -5.8023868 5.172393 -0.35579413 -11.085143 0.5118686 13.41869 1.1633502 -5.637948 -1.29034 9.408285 0.6093501 -5.883871 3.5110712 -2.644832 1.7392242 14.338573 -4.3474884 -0.6979389 -5.840884 -7.470078 -2.3532848 0.09180905 -0.96508133 0.9134361 0.8933834 5.240138 -11.840449 0.950227 3.0607064 2.1283739 4.58628 0.10789499 -2.4135625 9.375261 6.0364113 -1.9282346 9.301397 4.527935 4.3892426 8.772759 3.2793443 -3.5141718 1.675559 -4.9067993 -3.677684 7.626186 -16.541016 -11.640313 -6.6145616 -11.130647 0.27648264 8.745165 -5.86027 1.0524896 -2.8505428 -0.9741039 9.541295 2.9776971 -4.316918 -2.5524735 2.7861762 -2.190594 3.4540937 4.056588 -0.9012345 1.3576087 -10.787176 -6.9387 0.35733533 -1.9724963 -3.5546918 6.751017 2.45453 -7.577022 4.5545015 5.5326962 8.737921 10.904408 -1.1573068 -9.127765 0.96927404 6.2208614 -9.037061 -0.08871401 -11.651552 -3.4729905 -2.9420254 -9.963554 7.3937516 -10.079901 -2.2410264 -5.2181745 0.46437886 2.9824765 7.88268 1.5533133 -1.5197 0.5324292 9.086451 19.31433 -8.117002 2.2321978 4.0982184 -2.113682 -1.2091677 -11.277459 -11.523615 -8.103287 8.591964 5.0610995 -3.5894876 5.3873053 -3.2560346 6.1220565 -2.1218138 2.1939628 0.85622436 13.979429 -4.7842665 3.803964 -8.842587 1.5991678 1.8050885 0.18548967 7.7152486	Astemizole is a piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position. It has a role as a H1-receptor antagonist, an anti-allergic agent and an anticoronaviral agent. It is a member of benzimidazoles and a member of piperidines.
10062076	2.5831208 7.594709 0.40650114 -4.935179 -2.4792104 -5.0836887 -6.343937 -0.20696008 -9.78465 6.250905 11.739029 -7.610869 3.6160996 3.2224958 1.4831765 -2.614046 3.1437824 3.7266836 -11.246755 3.1473687 -1.6116304 -1.5676938 0.49656844 -6.7538447 -5.189192 4.503002 1.2459005 9.68902 -3.514577 -6.050086 1.1559308 -4.9621162 -4.4734826 4.028918 13.030217 6.2270327 -0.93746805 6.4335804 -1.2349726 4.339261 1.9442791 -7.892889 -2.8280022 -1.8485991 -7.2831345 2.768813 -0.050316267 1.8247964 -2.4658215 4.604666 7.5658393 4.776648 5.5624223 4.644852 1.9013833 -4.055136 -0.26002488 1.3251687 -0.34480798 -4.8908057 -0.24718165 -8.996789 1.1210171 11.591481 1.6453571 1.3002696 3.198112 0.9176256 1.9912634 -8.424316 3.7751722 -0.6104084 -4.2679186 0.23788488 -1.2498524 3.5875158 -2.6378765 7.769267 4.19718 3.2536469 -3.4880981 1.7795086 2.6569927 10.001172 2.5946739 -2.0993314 -0.50310516 -1.057281 10.117745 -7.10636 1.0418545 0.54261696 6.264405 -2.7569025 -1.8145258 1.4654263 -1.6456544 2.1663172 0.16505511 3.4580557 4.1482277 0.74232316 -4.2020316 -1.195636 -5.295885 3.4148407 -1.5144405 2.3573267 2.8243186 5.2170753 -4.240129 -1.3029038 -10.600815 -4.5174966 -0.20938997 1.65278 -6.8926907 7.3373227 5.9548063 7.862352 11.01935 0.52662313 2.7292883 2.07127 7.7135386 -15.063716 8.735533 12.730434 -5.602915 8.061137 9.288304 -5.8788943 -4.1879897 2.0517225 6.860897 -4.554035 1.7152383 0.0800176 9.972637 2.8512337 -2.4022837 -0.65947247 2.7571232 3.5764813 7.3798556 -12.677521 -2.7356968 7.7189794 -6.59257 -1.3599842 -1.5319092 -2.5393841 -10.253236 3.1780877 -1.2428685 0.903963 -0.83694386 7.104932 10.94756 -3.5148263 -7.4723186 4.933403 -0.78415734 -4.721963 7.7509065 1.458479 2.222464 7.890059 -1.4555153 4.293494 -1.2313954 7.200338 -0.33440283 3.1661868 -0.52018917 1.8385293 10.253712 3.2905297 -6.1326933 -5.493598 -0.11791012 2.4759622 -3.9687304 -0.34677142 7.187694 1.6279953 -2.9047482 -1.5095112 4.9147167 6.3821945 1.3748037 8.803442 0.96509266 -2.7145157 3.5428915 5.238741 5.289212 3.2191951 4.75833 2.1058238 1.5024348 2.556504 2.2772894 -1.2685419 4.395795 -3.93676 0.22825593 -5.1115417 3.1160684 -3.0925734 -1.787746 2.0256984 5.6975327 -6.257885 2.2376175 -1.5420113 2.3387973 -5.1572514 4.5788116 -4.091625 -3.5997374 7.089489 -4.4304204 2.7431765 -14.2228565 4.5625196 -8.131116 -2.2002642 -4.885204 5.307934 5.1264043 2.3404274 -0.66699046 -4.776952 4.3185253 -0.3967264 8.171884 -2.823206 -6.86598 -6.382508 -2.9474926 -0.6011008 2.500252 -1.9560932 0.3978737 4.6470404 -3.6332743 -0.07669107 -3.552617 10.592543 7.7759604 2.2537227 -0.72099787 3.0351226 3.974359 -4.612966 8.064348 -1.5677875 -7.405622 -3.302911 4.3381515 -3.1927896 -4.365778 -2.825728 2.5400221 2.7512963 7.1047163 -2.3415556 7.848618 -1.9542658 -3.7613852 -2.648218 -2.336281 0.9037757 -0.40437886 10.193499 0.5689932 2.419655 7.1876507 -4.3012075 -6.2477784 5.7649755 -2.7744143 3.6871314 7.4470906 6.6685166 0.3003 -3.5893269 6.0404735 6.2114196 3.472233 1.1060512 5.1014977 -3.4343069 2.5222754 -2.380574 0.73905736 1.8510399 -0.70073676 1.1308048	1-deoxysphinga-6Z,9Z,12Z,15Z-tetraenine is a sphingoid that is 1-deoxysphinganine having cis-double bonds at positions 6, 9, 12, and 15. It has a role as a metabolite. It is a sphingoid and an amino alcohol. It derives from a 1-deoxysphinganine.
440271	-2.874715 2.6362062 0.5829727 0.27130997 0.5362598 -12.816609 1.3133211 0.3086315 6.2433915 3.1840863 1.9016243 -3.8941343 -4.500516 2.5404587 3.689492 -2.3521874 1.4793332 -5.073366 -13.465445 6.406014 -4.8571606 -9.110483 -5.6487927 -3.4692523 -3.6071794 0.01896365 1.5128192 4.0205345 -1.3819604 -3.6475363 0.13921951 -1.1071072 1.3981724 6.270749 7.079517 2.3164606 -3.4950078 6.2681847 1.2755308 -0.47362882 -4.934851 3.3499029 0.49992722 1.808122 -3.5315664 -0.13063681 1.3800651 2.1652644 -1.8180274 11.810759 4.0152016 -0.039181456 6.779784 3.0409298 7.066634 1.2879646 -3.6740444 5.989653 -1.9953879 -2.4935946 4.3064413 -3.5495744 1.1445638 2.4323957 -5.984851 1.2611066 3.6237376 1.9101536 0.5907881 -2.8619661 2.360155 1.0262368 -5.5584755 1.4822416 -0.7614802 -4.311963 -10.442903 6.8532257 1.9035251 3.191152 -4.146357 -5.076629 -3.6472828 2.7063007 2.4113305 -2.3176117 2.1820748 2.1335163 5.383636 -1.0291718 -1.0209765 -0.1694487 -1.292551 4.0828485 -1.1175131 -1.0249141 7.879242 -0.7030505 -0.5576181 -0.91080314 2.422035 0.2512041 -8.680986 0.46828473 4.2451515 1.1245326 -2.3387673 -0.6056814 1.6080137 3.1906517 -7.6813407 2.4436715 1.5615888 -1.5420704 6.8185954 -3.9276478 -0.9404703 4.329114 3.879957 6.6051555 5.44794 1.1511105 -6.3356028 -4.5878158 5.2190256 -8.802085 10.412891 3.799467 -5.8058934 5.310611 1.0535513 2.4649475 -6.787527 9.6907015 9.955983 1.220128 4.282896 -2.475995 9.265472 7.171452 -4.0521274 -0.4716233 1.1550374 1.8340018 13.132459 -4.194104 -5.0440164 9.048322 -5.569217 -0.107483044 5.079602 -0.08436042 -3.3422742 1.059535 0.9164249 2.6863785 9.451399 3.862428 10.593601 -1.900121 -9.479109 0.4258324 -6.669033 0.6842164 2.7199697 -2.23113 13.830675 4.1809506 -7.462915 -0.7242981 6.184168 6.7656927 5.5148997 -0.40210837 -1.8751227 0.97891736 9.803393 8.989895 -1.7813814 -1.3254514 -4.9809074 3.5411658 -5.8885603 0.7455602 1.4991126 0.35721266 1.0422459 -3.415743 2.2419634 -0.10929846 5.2465086 4.034356 3.4651656 3.9328377 0.58760434 1.9651136 3.1630356 1.5219404 0.48516935 0.4292878 -2.2738867 -3.8823256 4.441002 7.4323654 2.9235082 1.1277013 -0.14983225 0.2675689 0.5836787 4.908325 -0.13590768 -1.2317833 -3.7285755 -0.79974264 -1.2483861 4.7410917 -1.288505 -1.5448914 1.670034 -2.8926446 -2.2457798 0.7171137 -3.5463743 5.5653505 -2.074362 -5.68172 -4.734069 3.6169555 2.2275548 3.4529672 0.016513452 3.354014 0.6201815 1.3708556 -1.2869817 0.7666234 5.8716755 -0.32560426 -8.832346 -3.7848485 -1.3691753 -0.6540003 -0.7208682 -0.91971934 2.8856888 1.1223491 3.1972759 -4.8652015 -2.698818 -1.6313581 1.7082812 3.1308916 -2.1146605 3.2411203 0.8367079 3.7826228 0.49508077 -7.3347664 -2.8111248 1.3212037 -2.051039 -3.6781785 1.8062518 -0.38482872 0.54202807 -3.1465023 3.4891396 3.8785412 4.6317754 0.17359458 0.58921784 -0.91163313 1.0672312 3.1336582 8.798864 6.4311028 -1.0354158 -4.0483522 5.4094105 2.4074101 -2.292292 -1.3373687 1.1743103 2.4264832 7.1989894 -6.3914495 -0.56396097 -1.9165461 7.880237 2.521974 6.0705295 -5.826363 10.3773985 -1.9995406 1.1596758 -8.614752 -2.1288188 -1.6005158 6.1652684 3.0076425	N-acetyl-beta-D-galactosamine 6-sulfate is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 6 has been converted into its sulfate derivative. It is a conjugate acid of a N-acetyl-beta-D-galactosamine 6-sulfate(1-).
90657995	-1.1454073 3.8128324 -1.5130401 -3.262955 -0.18200818 -7.8212323 -3.301147 1.2676542 -0.65293336 1.0451956 7.5692368 -6.7508006 1.9432391 9.989314 6.176796 0.46915054 6.7436175 1.8453914 -11.495644 4.102473 -2.0728412 -8.414488 0.07596916 -4.0002017 2.025142 -0.87121075 -0.5179813 8.061102 -2.2385242 -2.2140887 -0.5710912 -2.3086016 3.906609 4.754468 0.58824205 3.0247042 0.46795365 3.4821796 -0.29663888 -3.2877932 -2.5870786 1.310945 2.162863 -7.8522406 1.7619054 -2.1870863 7.005331 -3.3365896 1.2498274 6.4576616 5.700425 -0.25399268 2.551826 3.3337529 -2.911561 5.483656 -8.225086 -1.7551756 -1.9992373 -1.1869456 -1.3928014 -2.4698358 -2.6672578 3.492283 -0.92396414 -2.8481805 2.4003286 3.2324903 -2.965007 4.6434584 2.9209356 -1.122869 -0.31043532 1.0163884 -0.6583764 -4.6936345 -4.8964 10.585178 7.899798 7.082934 1.9506978 -4.1678514 -0.4327343 0.83236635 0.62469524 -3.313193 0.263335 -3.8716505 10.232956 -3.8985531 0.33803448 -5.477664 -2.6140895 -0.024797492 0.53070575 3.5735855 1.2712712 1.8091266 -6.5876994 0.5487921 1.2543982 -8.805037 -8.700469 -1.8891478 6.4943557 2.0695944 -1.5280368 -4.2989764 1.413773 -0.76717937 -4.914826 -2.005462 -0.4020828 -0.5333549 8.63967 -3.958697 1.0438412 -4.05436 2.1763055 7.133331 2.961518 0.56746393 -6.561414 -2.246217 8.687004 -7.130237 4.187433 5.1163125 -3.473931 3.1459367 0.84719676 0.71807414 -8.829964 -2.222724 11.883134 7.238165 -1.0203342 -2.4971974 4.7157187 7.7920294 -3.2374973 -1.2658898 -1.8875678 3.95451 8.04602 -6.767108 -3.9304333 -0.04236806 -6.1165576 0.16441225 7.1294274 -2.5632849 -14.159705 3.2435272 -3.7106087 3.1147804 6.0207086 0.45770186 -2.4689531 -7.272771 -1.181911 0.58572245 -1.3553723 -3.794966 5.9891944 -2.482973 12.02456 3.7283428 -2.9036186 -6.7732058 -1.724823 3.0880232 6.3559184 -3.357544 0.8679083 -1.6645124 3.6529884 0.2769359 -4.0369945 5.769483 2.4985688 -2.4363642 -11.199444 -3.1939795 3.8750076 -1.7181512 -6.9179125 4.0120487 -0.79407597 2.0976293 5.155945 0.072526135 0.9567472 -0.2763584 -6.334761 -0.47904146 6.93687 -2.7232373 -1.6270843 -1.2935258 2.2180803 -8.274048 2.7363718 3.658793 -0.27677727 -0.7531094 -0.059431747 -2.4627483 5.080545 2.6740258 -0.5555078 6.368565 -0.38967708 -3.4863086 4.53289 -0.42090243 -1.3728125 3.435097 -0.7271364 -1.9274676 3.1503875 -8.052933 -4.1090727 -1.4154557 -5.5004597 -3.3012452 5.125063 -2.763761 1.8812664 -4.4657373 5.0597034 7.604308 3.9715538 -2.016377 -3.9330258 0.21292202 -3.2447183 1.4261122 -0.6218337 -5.8393636 0.62942857 -5.4878716 -6.9986253 0.8576102 1.1259129 -3.4564867 1.0231714 0.042567648 -2.299004 0.29072237 2.7610586 7.173429 1.3742995 2.2665796 -3.7563827 -0.3702436 2.8510988 -5.2629604 1.4231896 -4.5479383 -1.5216283 -6.0881405 -5.4711165 3.919704 -7.3540697 -0.83165485 1.2226063 0.34498358 1.4439836 3.2539594 4.39509 -3.1598783 -1.1739348 12.082126 8.026698 -1.7997237 4.002165 6.6026893 0.9360553 -1.6917363 -10.864161 -7.3351555 -5.3838315 6.440807 5.822293 -6.0938425 1.1036124 -0.028637826 8.807635 2.4024944 0.80706334 -0.21573901 8.589547 -0.112386554 0.67782706 -6.12031 4.6171446 -4.30216 3.9466114 4.7825704	2-(3,4-dihydroxyphenyl)-2,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one is a pentahydroxyflavanone carrying the hydroxy groups at positions 2,3', 4', 5 and 7. It is a pentahydroxyflavanone and a member of 2-hydroxyflavanones.
5460895	0.4117155 1.1486285 -0.64713216 -2.740876 -1.6733253 -3.6971385 -0.56435233 1.1243213 -1.3207082 0.41591904 1.5406783 -4.320807 -0.25895098 0.14114022 -1.9795034 -1.6651279 -2.1572075 -1.51447 -3.516426 1.0629257 -4.136819 -2.791903 -1.9076035 -2.4083917 -1.4267513 0.39836264 0.6728751 1.9425156 -1.1511941 -2.7534432 0.4301117 -2.668523 -0.86453557 1.7056143 2.754988 0.9101065 -0.89180654 1.103193 -0.9638996 3.2887213 -0.7227148 -1.2192626 -0.6948985 -0.79286945 -3.3563895 0.08132445 -0.0033923527 0.5173023 -0.6580118 1.8909297 2.981475 0.26454505 0.44618917 1.5778214 0.8830397 -0.037458077 1.8791511 -0.71459436 -1.3868259 -1.6674802 -0.8113304 -2.569007 2.5312922 3.1864672 -1.7042083 1.7381343 2.557201 1.8036774 -0.38290894 -0.3574406 0.3781059 2.856741 -3.7336504 -1.4128869 -2.3583198 -0.61332643 -1.5357122 0.5004817 0.42032593 3.130637 -2.0971122 -0.2942806 -1.2120166 1.6680144 1.5680608 -1.9377286 0.03477074 1.6374598 2.07616 -0.015962124 -1.6353605 0.22415465 -1.153407 0.36223054 -1.4590443 2.4387243 0.16726975 0.69007504 -1.8732351 1.0533042 1.6463535 -0.08803146 -0.880275 -0.86037415 -0.8619074 -1.1478317 -0.58257335 -0.008887067 -1.0728503 0.56060934 -1.0001748 -2.2628617 -2.6910229 0.16580951 0.7910156 -0.1825993 1.9110605 0.99871624 1.4792898 2.1343753 1.282493 0.013005145 -2.036036 0.59469664 -0.35914573 -2.4347596 3.2717748 3.8200984 0.2088021 -0.99715996 4.762376 -0.8047184 -2.4315488 1.4589827 1.51138 -0.34814057 -0.3101762 0.4874794 4.289562 -0.4661837 -1.0537965 -0.45243564 -0.8352888 2.0695193 3.109506 -3.8559866 -0.8517892 1.850497 -1.204994 -0.13983823 -0.31392488 -0.6412649 -3.6744137 1.2445459 0.53969 -0.67905074 1.3966489 1.6592144 1.2574413 -0.75238293 -1.8636701 0.8633025 -0.54735154 -3.3490367 0.28650725 -2.784593 3.1403925 1.4184847 -1.0772127 -0.043819636 -1.1196343 2.9018621 0.246512 0.620896 -0.63056976 -1.821766 3.323921 2.6893084 -2.910861 -5.503311 2.652929 0.041852735 -1.8182514 0.27261668 1.9862026 0.659029 -1.7686708 1.1479805 1.4864513 3.1871324 2.5142107 3.5759108 0.61845446 -2.0467331 -1.0970348 -0.030590594 0.849379 1.5340472 0.63683474 -0.72043324 -1.774317 -0.34832057 0.61030585 1.9377103 -0.11938872 -0.43008384 2.0323775 -0.06765753 2.0183978 0.9662798 0.33002234 -1.286098 -1.1565707 0.21955058 0.1484005 0.94217086 -1.5390534 -0.2853835 0.7847172 0.5182683 -0.7769511 0.10518996 -1.6274915 1.0209123 -4.8464293 -0.073532075 -1.1636778 0.20568942 -3.0612378 2.2330818 0.41739473 2.8428068 -2.0856733 -1.6970292 2.5674155 -0.22004603 1.9314443 -0.86438036 -0.09546286 -0.7135733 0.0287523 1.3289499 0.7024945 -0.5884973 1.4507811 -0.7264604 -0.87023497 0.46143585 -1.6605015 -0.037121415 2.1008887 1.3757762 -0.9171001 1.5557314 -1.2950467 -0.00847584 1.8471743 -1.5369776 0.75979316 0.8500908 0.8976884 -1.3313712 -0.22065601 0.28905487 1.2930828 1.6707166 1.3592829 0.82879674 2.251619 -0.6075716 -0.5929682 -1.19931 0.81559265 1.9618406 2.7446134 -0.58618754 1.9594983 0.8479143 -0.9695655 -1.5893149 -2.9477744 -0.32045388 -1.5586431 0.91482484 3.377799 -0.5207998 -0.14178512 0.5981563 1.5569645 -0.09192881 4.8578095 0.9240835 2.2288644 -3.2034779 -1.6176406 -3.4440856 -0.86492145 0.8178877 1.0695955 1.0944108	Leucinate is an alpha-amino-acid anion that is the conjugate base of leucine, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and a branched-chain amino-acid anion. It is a conjugate base of a leucine.
11113726	-0.44062042 3.5417109 -5.456839 -4.6567616 -4.2748036 -8.897113 -5.977394 3.42336 0.0048755854 6.8333764 10.456716 -9.53147 3.2003117 15.067268 9.891325 -3.3509133 10.441977 0.21482119 -17.727543 0.12824652 -1.873801 -12.001392 -3.2444644 -7.554779 -0.6376199 -1.6574621 2.0412169 19.147667 -2.7846355 -4.315612 0.08689138 -2.4548457 5.8787117 5.307014 6.564971 4.7460747 1.6586864 4.3156786 0.7672155 -6.6875362 2.6824818 1.4428589 2.707826 -13.717905 -0.1885044 -4.2839313 7.670879 -5.1973257 2.797116 9.75424 8.974941 -3.940249 9.590595 9.302564 0.54347265 5.1469235 -9.425617 -4.586457 -4.102323 -5.058889 3.9813883 -5.1345267 -3.9246361 8.0246315 -4.095969 -1.9867976 5.2174034 3.7565749 1.3521316 4.6357403 4.0866985 -1.084885 -7.260884 1.153685 0.17260736 -5.089272 -8.886022 12.383139 11.235033 4.64837 -1.1831323 -4.165437 -2.2053947 3.0765777 2.9051664 -4.3376265 -0.1586161 -8.16542 11.629194 -4.265088 -0.12698895 -4.4389915 3.3979526 -1.2128773 1.6317712 3.9284642 3.8587997 2.3615415 -4.361644 -3.4312744 1.9030633 -12.47752 -12.666739 -3.6961703 5.3849893 5.861297 -1.3679851 -5.4471717 3.5443044 0.24859399 -6.5901756 -1.0273736 -7.2070246 -3.1970575 7.464377 -7.3184586 0.14398521 -1.4580271 6.2549167 14.4019985 7.5595503 1.5589099 0.41422218 -0.24634945 10.6604185 -15.27884 10.56278 7.456425 -6.96901 9.187804 5.2011003 1.1651363 -14.590931 3.2585316 17.144058 6.6173005 -1.6427157 1.3500462 12.189425 14.895677 -7.7700024 -3.2517824 -2.8689857 9.462797 10.229644 -17.162481 -4.476079 -0.08336311 -13.830557 1.1780956 3.221382 -4.828458 -23.040087 6.8743315 -0.59654546 -0.41088513 8.807803 6.471778 5.3957725 -11.035972 -9.333651 3.9125102 -1.2788022 -9.694091 6.2881446 -2.0873764 12.077248 10.4248295 -8.612703 -6.21027 0.20812806 10.032237 5.881936 -0.44643962 -2.8238976 -4.027152 7.376972 6.5571375 -6.0768523 3.3082542 4.0490923 -1.1114253 -14.81274 -6.191471 7.8394823 -1.6546906 -11.340058 4.5553675 1.1469709 3.0213308 4.601675 5.195598 2.6063693 -0.5554529 -3.7864838 0.011254445 10.915625 -3.1300702 0.96081924 2.8846428 2.8709054 -9.722922 4.456947 7.2572527 -1.5493402 -0.2170571 1.4934478 -6.541774 5.9551353 0.8543804 -5.8604054 9.301647 0.60456 -9.540424 6.44748 0.42986596 1.7625563 2.0195253 1.275311 -3.1036627 4.8541207 -5.9506054 -8.168615 1.948262 -9.428402 -0.35314456 4.2473783 -1.6197779 3.6541297 -1.9144294 7.0640874 9.230486 3.777702 -6.0498347 -1.1332604 0.47066033 -0.9681606 -2.5955858 -3.9762046 -11.537643 -0.6111794 -4.1651754 -7.740413 -1.0734019 -1.197047 -0.5105678 2.8671784 0.80277234 -5.133139 1.4928906 3.096017 8.53253 2.3347256 2.8522542 -2.3086324 -1.9264706 6.6544824 -9.01759 0.1750619 -6.1730676 -3.0655456 -10.399348 -8.411483 3.718863 -10.011606 3.8097093 2.4157495 2.8444262 3.7359273 3.8622112 3.2510884 -5.4553733 0.4817594 15.06344 8.854666 -1.3484701 4.5381556 10.083057 3.65869 -1.9489645 -19.428139 -1.2401252 -9.221456 7.5116577 9.039343 -7.73258 -1.2459085 0.62286496 15.359178 6.02952 4.4498234 2.5748186 12.9349375 0.42028046 -0.41866714 -10.025099 6.5154915 -2.1803405 3.8154294 6.6956415	Tanariflavanone B is a trihydroxyflavanone that consists of (2S)-2,3-dihydro-2'H,4H-2,5'-bichromen-4-one skeleton substituted by hydroxy groups at positions 5, 7 and 8', a methyl group at position 2', a prenyl group at position 6 and a 4-methylpent-3-enyl group at position 2'. Isolated from Macaranga tanarius, it exhibits alleopathic effect. It has a role as an allelochemical and a plant metabolite. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
46173201	11.233236 21.948986 8.802318 -16.081888 8.164338 -29.409784 -5.763915 22.48463 -0.7303213 16.134766 21.905853 -22.904161 -0.8082205 1.9938505 2.114616 -15.392028 0.4659392 5.316791 -37.36835 10.253049 -28.766535 -21.872578 -18.400528 -31.023434 -18.716541 17.123354 4.8737974 24.095503 -14.238763 -20.296127 -0.7921066 -8.459341 1.2337005 20.925993 24.778845 13.761831 -3.0640476 33.791973 -3.2282014 15.632075 -16.97179 -11.866476 -3.740525 -8.89014 -26.616129 1.3142723 4.489766 3.2419796 -5.580829 13.6361475 30.280203 2.9885986 18.617859 16.362993 23.927246 -13.726099 5.898218 -4.3190227 -8.230722 -13.440661 2.8150692 -22.539076 9.311942 24.987917 4.6804757 0.8131231 6.444628 -0.07087946 8.200346 -0.8216272 -0.07451226 4.254585 -23.428387 13.172494 -5.399513 2.015793 -18.205294 11.335843 6.1618695 7.1305227 -16.48303 -13.587241 -1.4144483 14.308928 5.0804806 -3.5290241 16.058353 13.292275 26.66383 -12.814817 -0.936103 7.2556515 10.556574 1.6076114 -7.9051294 0.023378298 16.027033 -2.6419451 10.387041 12.604703 15.534988 14.254613 -15.469187 -2.1898136 -13.201175 1.9771694 2.6055167 -0.4047674 11.103904 31.241468 -22.875229 1.8781147 -19.292675 -3.1396804 17.871376 -1.5663168 -2.743703 3.133935 21.183756 22.548742 31.883724 1.2903426 -33.603783 -2.0552201 14.679991 -37.0512 34.95921 27.335794 0.95630646 24.471535 25.591385 -8.438141 -20.957739 22.1874 30.136147 -0.52467316 14.166561 2.5242321 39.85748 11.291542 -8.350536 -4.7615223 4.7665133 21.999565 38.22701 -36.57272 -9.31155 37.094116 -27.863516 4.179957 17.727861 1.4266944 -27.863947 3.2553654 -10.806777 8.519278 24.530241 29.895933 35.54968 -8.994031 -22.687992 5.4226213 -26.00364 -19.641268 16.297997 -11.823138 32.025692 21.598402 -23.219938 7.250041 10.388507 20.912323 8.260282 -5.9143543 -0.9150872 -9.009292 37.043774 15.482005 -12.896127 -22.323877 4.512361 1.4744434 -11.888812 -1.1102121 18.174265 5.117977 -5.6070814 -1.5303264 10.44618 10.5638895 17.440521 26.82436 -1.8915333 -3.5697024 -10.243186 5.656613 2.8734248 4.4632196 2.4629676 -1.0400501 -18.652164 -11.936949 14.722066 21.604897 3.8422198 -6.106738 4.926158 -1.3707908 13.626362 14.451523 -2.906928 0.52597153 5.6839514 -5.7037263 0.059290692 9.032904 -13.992117 5.1552873 21.803156 -3.7975278 -6.13858 -2.4963574 -14.827 11.517714 -37.102448 -8.952503 -8.562508 -0.6388653 -7.5153584 7.356948 -2.7554607 15.786929 -13.003415 -10.829443 3.064763 2.2707868 30.27018 -4.5202646 -4.931594 -1.382413 7.419584 -4.286847 1.9679132 -10.176114 16.259268 2.3553128 6.904483 -8.35165 -8.254393 6.67317 20.153603 6.2327166 4.020224 3.1468344 -2.4903786 5.246358 10.641687 -27.814405 -11.376912 -8.472727 0.8863856 -13.70128 -1.93817 -8.095825 12.818045 -4.0303392 5.4599476 -4.1889753 18.809471 -9.764284 -6.307348 1.933199 16.467142 3.503788 23.11444 15.221034 -4.1608696 -18.612923 7.5812335 -2.2912557 -3.0280504 -10.515754 -13.333317 -3.3858392 23.010183 -4.2040353 1.8495463 -7.6380844 13.706864 1.0053407 27.592983 4.0939713 20.168987 -7.0328135 6.8925233 -24.613125 2.8506205 7.771101 12.046934 13.0885105	2-carboxyhexacosanoyl-CoA(5-) is the pentaanion of 2-carboxyhexacosanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 2-carboxyhexacosanoyl-CoA.
25202257	4.371886 12.400857 0.4068208 -0.105981246 1.4123056 -17.03414 0.90654254 7.5815406 11.96658 3.8964672 6.280155 -7.815334 -6.1496615 14.322048 3.2558146 -3.0522316 5.5183263 -2.109901 -24.07739 11.649598 -10.478468 -14.9961405 -12.009785 -4.256846 -10.278518 2.012892 -0.8608042 9.888462 -1.691389 -9.152429 0.074428305 -1.218464 2.9621487 9.460827 17.219095 2.2830164 0.37045032 9.476593 -3.4485319 -2.7282856 -8.418703 4.0308647 -0.10796362 -5.1040297 -6.576877 1.5739762 3.9137294 1.6623416 0.930784 7.8523617 12.904534 -6.3185954 8.800489 3.8765671 12.184425 -4.595155 -4.1568513 -0.8617753 -9.389217 -2.2921185 3.593101 -3.5965843 2.3913536 7.222681 -5.058138 0.13750824 2.7720056 5.7842965 3.9635568 -5.9173207 1.8002056 4.848489 -12.50797 3.5410256 -0.07660808 -3.3299487 -16.572607 9.751149 4.262931 5.4704275 -7.126032 -9.558814 0.0883185 3.3911111 -1.231265 -2.903784 12.327763 3.6375325 8.579666 -6.0510583 -2.6888704 1.3494842 1.9571891 1.0902692 -7.7847466 1.2089024 9.958609 -0.054803997 3.611316 -3.3936868 6.138909 0.09666687 -13.598318 -1.3784176 8.241442 0.2029045 1.8709439 -4.8423805 1.9214793 9.56433 -10.333245 -0.49386427 0.71650296 -0.27997267 16.051748 -4.5528374 -0.789345 -1.0703528 11.384499 6.01549 12.42341 0.43312544 -18.092722 -3.1996875 8.319531 -19.066198 18.69267 8.414557 -5.0666747 10.939581 4.781402 3.0892181 -15.678714 13.713704 21.620125 3.2516463 12.805398 -0.10295689 13.868256 15.904779 -0.84732056 -3.3655987 -0.1519399 6.454909 20.847168 -5.356416 -3.33776 19.513145 -12.8258915 0.9834535 10.522134 5.4823694 -18.984991 -1.979498 -1.1387612 4.329906 16.375927 11.23681 12.511658 -6.710047 -11.98954 1.8776723 -16.600428 -1.5443966 4.8584557 -8.691825 22.601439 7.955676 -13.706742 -2.1398156 7.9227667 9.536498 8.450011 -5.067503 -1.9842598 -3.3768265 14.232423 9.425441 6.240489 2.7949333 -6.2289 3.2751281 -6.7128744 -1.7993466 2.9197185 -5.6625037 0.53676456 -4.005238 2.465559 -2.3894038 7.4925594 8.452005 1.7469306 1.4165707 -5.0375595 5.807467 1.2805338 -3.7545812 -3.4484887 2.457118 -4.1361156 -5.6747117 6.5340214 12.301427 7.6013107 4.606095 -0.2483016 -3.1691473 4.8372145 9.764599 3.8189392 -0.4619647 -6.2594385 2.4178963 -4.968803 5.292633 1.29495 4.4334307 4.578089 -5.255161 -4.5445232 -7.6959777 -3.1910574 4.5034256 -6.426078 -11.475952 -6.690781 -3.68658 2.1378608 -2.0819845 0.114782944 6.38369 2.058224 1.833854 -3.234713 -1.7180898 10.942601 -1.84492 -5.992134 -4.8149424 1.2363456 -5.845136 -5.305398 -3.568655 8.180398 -0.7854325 2.5979347 -2.7879262 -1.7715385 -2.5181222 5.518017 4.900459 -0.012907743 3.9118328 3.4047616 9.266572 -0.04015825 -15.45636 -4.1027956 1.5781947 -4.2719545 -2.1092603 -1.7212352 -0.4461295 1.5262557 -3.953781 3.4380763 1.2672999 4.9319587 -0.6242397 1.9680562 2.7186046 4.3060884 -4.580882 14.551359 7.791359 2.8897007 -9.444356 2.4161 4.191429 2.7947395 -7.9761524 -5.139708 1.7036678 7.4795566 -11.233 -4.8093123 -5.7688956 8.668797 0.9447626 1.8851364 -5.6350036 15.916562 -6.5207667 1.8129275 -11.755261 -5.697852 0.012988925 3.5070257 5.9900026	DTDP-4-amino-4,6-dideoxy-alpha-D-glucose(1-) is a dTDP-4-amino-4,6-dideoxy-D-glucose(1-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-alpha-D-glucose.
71728378	9.013446 16.982834 7.37534 -14.509516 -0.45787993 -14.879629 -9.851075 9.299551 -13.375605 12.504415 23.693958 -13.7711735 7.2256536 -3.2676945 -0.96985424 -9.388296 2.98923 14.157478 -22.65906 2.1513286 -9.911262 -6.59396 -1.3306856 -22.945488 -10.311724 12.862943 2.4607892 21.881323 -12.337978 -14.583636 -0.034219835 -13.602508 -7.118449 11.204254 23.96287 13.50732 -4.212888 24.558372 -1.5100722 13.738839 -2.3754873 -19.38181 -4.370864 -8.095131 -20.468586 4.9507146 -0.608933 5.965061 -6.341819 9.947721 21.984049 9.37712 15.617735 12.641182 10.805387 -15.020765 0.5580801 -1.8063053 -3.2465243 -8.163913 -0.4919174 -21.006922 0.9480771 26.401533 7.3006606 3.8665287 4.458954 -4.048415 13.778797 -11.344406 4.408313 -0.6892309 -12.758055 7.556719 -5.8678393 5.2961125 -9.242031 15.313727 6.6543875 7.5081964 -11.858579 -2.6898053 2.277547 17.34653 4.220903 -1.9679697 5.2653723 8.041286 23.622555 -14.45032 4.3384833 9.541936 14.818 -4.5772033 -6.3681073 -0.74700737 5.8363595 -1.0433488 9.323776 10.414782 12.106895 7.4973745 -12.291206 -3.4806614 -19.93018 8.024125 2.439384 -2.2433822 8.380029 18.867247 -10.419282 3.0374541 -21.961683 -5.183236 3.2885218 4.684465 -11.396414 9.527856 16.193367 17.420534 29.677706 2.304518 -5.863115 -0.8213599 15.458548 -38.530197 21.558002 30.000319 -2.3989058 20.248083 23.865818 -14.126862 -11.463791 9.574093 18.924969 -6.001718 9.193366 3.0639038 28.723896 6.0370727 -9.317285 -0.47410062 2.8731499 11.511399 24.18735 -33.47573 -5.749904 25.297728 -18.49566 0.7367853 3.048394 1.1547754 -21.256756 2.5499575 -5.989414 6.6624246 9.028195 22.65578 32.252075 -5.4161777 -25.341469 9.590288 -9.133256 -14.977139 18.569014 -2.6188102 11.823466 20.352016 -14.501207 15.756025 7.9074163 18.78347 -1.8083167 3.230121 -3.1722045 -0.33955693 30.330847 9.251956 -17.034246 -20.90412 3.5494082 5.792257 -10.718857 1.5201496 14.494204 6.634774 -5.884113 0.124209985 11.0747 16.24483 5.262743 30.02432 -0.5025487 -3.7615376 -0.80226254 6.6338406 9.254318 11.558372 9.118956 4.873535 -12.722801 0.63568026 7.5457163 6.5421042 6.95758 -10.29985 3.0032532 -3.825553 4.833762 2.5007684 -10.5006485 0.055033833 11.036308 -18.62509 2.8154538 -4.1443825 -5.8665566 -8.82025 20.87069 -6.4929786 -8.008481 17.846066 -13.63249 9.963079 -38.175133 6.186646 -14.510523 -1.882804 -12.747791 13.345311 6.909543 8.114349 -8.0254545 -13.124154 6.8873224 0.3980954 26.622402 -4.856072 -13.364707 -5.721999 -0.63178456 -2.5796661 5.1052804 -7.987799 5.3966956 6.3909483 -1.2228465 -0.037248466 -8.42789 22.94115 16.499475 1.1780683 -1.4465278 2.9068708 6.3513246 -7.3073497 17.150806 -16.06397 -13.4278345 -9.399463 8.901722 -11.40363 -2.3023937 -10.066952 12.095839 1.4933549 7.258229 -8.922831 19.372961 -8.266344 -11.0228 -3.8278458 4.573886 4.5194116 4.4284015 27.62668 -3.7501862 -7.0964084 14.775642 -8.472188 -10.070187 3.7630603 -11.854099 -1.1348224 19.630367 12.223573 4.0988364 -9.989427 14.32259 12.241938 18.395195 5.432585 13.6406555 -4.957212 10.842174 -9.247565 4.7652583 1.8267208 6.6440997 8.979691	1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-) is a phosphatidylserine 38:5 that is the conjugate base of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a phosphatidylserine 38:5(1-) and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine.
53262290	4.581389 26.193586 8.266412 -14.816444 6.284485 -43.00744 0.07831967 13.4548855 6.49229 11.031415 11.058874 -27.78512 -12.328872 7.7455173 2.128868 -8.135975 3.2897813 0.14373828 -54.67895 17.041937 -24.874609 -30.81653 -14.507714 -33.45833 -22.21966 22.491245 5.783842 24.354343 -9.344802 -19.073935 4.428361 -9.742928 2.4959037 25.924322 39.97112 12.125924 -14.143283 40.800037 -5.02589 15.116305 -23.399721 -14.333345 -8.080552 -6.407996 -28.749773 1.5995439 -5.2210784 15.429923 -3.9798744 40.347683 28.274618 5.054682 24.361877 12.5224495 34.74438 -14.9768505 -0.04893166 11.117734 -7.062463 -11.046761 3.6348658 -35.156776 10.254099 36.610397 2.8583531 1.6880662 4.035998 3.0877242 2.8775258 -13.567261 0.7669194 4.447854 -25.270271 20.641964 -2.9999197 -3.85947 -25.3338 26.877064 2.1416411 7.3951535 -25.717932 -17.045359 -4.6077695 17.301275 8.501221 -5.273697 25.096157 11.402211 36.338905 -15.743799 3.4647365 7.1189613 11.005503 0.10591464 0.4374978 -4.0263443 18.409628 2.3906384 12.618363 12.072116 26.68349 13.478185 -30.291086 -4.8551073 -2.8767462 10.883285 2.235917 10.7203665 10.942863 24.944923 -23.095778 15.609577 -10.97852 -4.031055 24.557129 -15.771347 -9.329455 14.762235 28.818214 29.405344 37.055443 12.549892 -39.041286 -5.0756817 14.112831 -52.715836 36.897137 36.23507 -16.143827 25.081072 24.922564 -4.9794083 -24.728447 28.366716 47.43298 -2.025908 19.269178 -1.0088264 48.012318 14.927279 -22.462261 1.8911626 6.2156353 15.263001 54.02958 -39.1832 -19.76331 43.801823 -34.298996 6.857718 23.964573 5.3657174 -30.847008 10.980935 -11.399565 17.274685 40.577526 35.878307 54.151047 -9.175019 -41.527428 7.440331 -27.05034 -15.002439 22.490396 -1.7731888 54.160305 24.745914 -23.47989 12.558356 20.113098 37.644367 9.032322 -3.2639499 -8.791337 -0.13108377 46.251213 27.619734 -28.128866 -28.37432 -12.841728 4.2687616 -23.969402 3.6309836 18.793493 3.5281518 5.853078 -11.792955 16.049976 15.915236 14.923598 35.514366 -1.0711322 2.8820155 -0.030138284 15.337849 4.0642195 15.281782 7.4442444 2.7554348 -13.738664 -4.229406 17.400892 23.316198 14.541475 -13.405669 -2.295085 3.0167217 5.247098 16.030998 -0.11491135 -4.4338193 -1.0895826 -17.961779 -8.670039 10.713608 -19.7985 1.9677725 28.401314 -17.67593 -12.465367 4.0340037 -8.680042 21.75243 -40.30824 -13.19242 -24.303944 3.5177054 -6.732641 20.334072 1.9209373 9.330792 -10.234457 -3.2228405 -2.004942 -0.9560726 39.309685 -0.323291 -23.986523 -4.7946033 -7.0968456 -9.220839 5.2944593 -7.4764433 24.756207 9.684672 2.4117994 -16.967337 -9.452377 10.840749 16.616667 2.4751496 -9.260711 16.833923 11.768051 8.506731 9.049061 -37.3235 -21.889282 1.6011531 -6.374172 -17.15689 1.7640676 -9.559393 16.888874 -4.263612 13.293211 -8.442031 27.540659 -10.380253 -8.263505 -4.7839828 1.7797401 -1.1904373 26.175358 43.143536 -12.532077 -23.957369 23.580524 0.094951406 -3.180519 -11.208112 -7.520559 -4.693254 32.914417 -5.646953 -3.9486933 -9.064388 26.09441 13.950664 19.774805 -6.074435 36.542732 -6.2047305 9.849427 -34.741516 4.6008415 -4.838598 22.135424 15.971119	Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0) is a inositol phosphomannosylinositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol and a Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(2-).
25096978	0.9457116 2.6022313 -3.9783635 -6.436358 -3.7427301 -4.818005 -2.1680336 4.5282373 -0.029465497 2.0612404 9.263371 -12.2065735 2.1961458 10.820303 4.140374 -4.291361 10.985453 0.051692232 -15.814412 1.4725646 -1.3263031 -12.793328 0.19378617 -6.4132223 1.9129841 -1.621187 2.9242184 13.265207 -5.4153986 -7.120431 -0.7916167 -4.625495 1.5143123 6.9769254 3.613328 7.693354 -1.0473038 5.701134 0.08161877 2.8125503 -1.7584077 -1.4603755 0.77081573 -12.775558 -3.4192336 0.69418114 4.4464927 -1.8922399 2.6844773 9.349215 6.1147103 0.15903302 4.2213354 9.000641 -2.011382 3.634218 -5.963155 -5.02658 -2.745886 -3.0288014 -0.73999494 -7.3231 -1.568288 6.6944313 -2.2100236 -0.737628 4.714894 6.330912 -1.7106436 6.887888 3.6150756 -3.8835917 -7.1741605 -0.87195754 -2.2022126 -5.7051296 -5.8506217 10.429573 9.793641 10.819779 -0.8735712 -5.970605 -2.4344645 6.0230646 1.7060549 -1.2991921 -0.08301138 -2.4009593 11.234889 -4.908939 -1.3716301 0.060877115 0.39040834 -0.65652984 0.25019586 6.6578507 3.4018996 3.25989 -4.454966 0.05611124 2.9731054 -11.222479 -12.236621 -2.7759793 2.055019 2.304825 0.06489669 -3.1926868 -0.5879315 -0.5317817 -5.4327054 0.41606972 -7.3967037 -3.4162855 5.0062547 -2.5760431 2.680942 -1.5578574 1.6969366 12.681668 5.929251 0.25180718 -5.6404676 -2.4053357 6.5101957 -9.147071 9.081281 3.5057206 -2.632692 6.1140466 8.929283 -1.4056661 -11.645113 2.864967 12.972253 4.2270284 -0.20796737 0.07802601 12.835451 11.244923 -6.9627576 -3.5871348 -6.2050643 5.40066 8.849573 -10.507689 -5.539857 3.2663872 -7.779306 -0.39508525 5.20824 -1.795639 -20.570515 3.1856582 -3.6505055 -1.0880111 9.650203 6.4764853 3.3691168 -7.9012837 -7.0841303 4.224231 -1.8751378 -6.8996606 6.6224055 -4.557077 13.317779 8.083171 -6.3930655 -4.7006416 0.30356553 7.7063746 6.0469084 -0.041477308 -3.8973622 -0.39384127 7.091451 5.0632553 -5.1281166 -0.110216975 4.146669 -3.6433032 -10.529172 -3.6813178 4.611909 -3.8466609 -9.40864 8.261509 0.69853234 4.3089595 5.2944984 6.7643156 0.74341804 -0.5740952 -4.054649 -1.1866627 6.4535537 -2.0073645 0.15083885 -0.51977515 -2.5616784 -9.425615 2.5329475 7.094428 -3.0561428 -1.3179816 3.924528 -1.7751784 6.58533 3.6236618 -2.3056726 7.1893415 2.191815 -4.205032 4.7631783 -1.6382887 -1.9070331 2.6513379 2.3675175 -0.8239191 0.18024054 -2.2003949 -6.6698337 4.2834406 -11.163651 -1.1440368 6.040318 -2.7036564 0.8976569 -4.3430824 6.8113947 6.267482 -1.1552217 -5.6013527 -0.9047097 1.7199233 2.0706158 -3.2536771 -0.8375365 -5.6524816 -0.36912206 -2.4342368 -5.496869 -0.11803359 1.6325449 -3.4806633 3.334982 2.6969364 -1.4434713 0.9624214 4.1427107 4.752608 -1.0180571 0.2703625 -2.8866904 -2.0938475 5.3720646 -5.1619334 2.8289785 -6.7523413 2.0630162 -10.8553505 -4.7426357 1.6414453 -3.0742426 4.075971 3.4901526 2.9087532 3.2267241 0.65704757 5.107076 -3.3413055 3.457227 13.622484 4.9308553 -0.88505226 2.2702823 7.82599 2.168993 -3.4902067 -12.643418 -3.2920458 -4.849497 3.9933383 7.638404 -4.9086747 2.3452845 1.587788 9.631531 0.5028997 5.5947475 1.8361437 9.793048 -0.544395 -0.38502437 -10.419867 5.9036756 -0.10820073 3.4894023 6.6719017	Flavaspidic acid PB is a polyphenol that is a phloroglucinol derivative isolated from the rhizomes of Dryopteris crassirhizoma and has been shown to exhibit radical scavenging and antibacterial activity. It has a role as a metabolite, a radical scavenger and an antibacterial agent. It is a beta-hydroxy ketone, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.
193403	-0.6981891 12.22967 -3.5518112 -4.745547 -2.549401 -7.0523634 -9.658139 5.1941752 -0.014848754 2.0178382 8.71839 -13.817139 -1.3685964 15.485369 1.4787946 -2.4716191 1.9814625 0.5173298 -19.106031 5.5303855 -7.4444523 -6.699033 -3.0456996 -6.816893 -4.167135 1.778556 -0.17982891 7.0101194 -3.2215934 -9.728117 1.925197 -2.5562396 1.9575819 9.35754 6.0008616 7.9541855 -0.87695426 4.128055 -2.756624 -0.42927748 -1.339837 0.9803742 -1.2321142 -5.5768695 -4.7179728 1.862511 6.301789 0.98014706 0.65335923 5.8201694 7.544664 -0.11856248 2.880511 5.852785 0.19736995 -2.1253529 1.6770854 -3.4538054 -5.3447866 -3.052806 -2.284616 -3.9950993 3.7808216 4.307057 -4.5518923 -2.1392417 2.5932653 5.2698226 -3.9906166 2.9911118 3.5050395 2.7842522 -5.328826 -2.6505115 -5.047098 0.6391218 -5.003922 7.958779 8.512252 8.6082535 -1.918568 -7.486537 4.3737984 4.4329104 -1.4494798 -1.5648032 4.3944526 4.241359 10.30299 -5.959448 -4.518492 -6.6785426 0.3720466 -0.14653555 1.604993 7.665548 0.446771 1.2525405 -4.5238924 2.9958293 -0.74187356 -5.172291 -9.319605 -3.525271 5.048526 -3.962227 0.14841723 3.6942654 -0.643389 2.8743799 -4.582501 -5.612024 -6.032041 -4.8600616 11.067923 -4.020565 0.82531726 2.7216063 4.628601 9.035171 5.5625515 -0.19122729 -13.393702 -2.0043392 6.585106 -4.562402 11.887639 8.111852 -2.0776117 4.429401 7.107598 2.7043169 -11.346544 2.7919552 14.786524 0.42634693 0.724398 -0.5927092 10.620286 8.124743 -3.524643 -4.797998 -1.942388 7.169422 11.825045 -6.0735703 -3.9025238 7.177684 -7.104926 0.10751017 7.6933994 0.4678627 -18.992094 1.4766536 -1.4622333 -0.8543565 8.940529 5.052043 3.683571 -8.690544 -1.9586631 -1.1971852 -10.018137 -5.2417097 6.5786204 -6.331376 12.99382 3.1333535 0.19089317 1.5721148 -0.7649609 -0.18271485 8.277193 -5.3673215 0.51187235 -0.54904646 8.885116 5.637208 -0.9396218 -0.614905 1.1667411 -3.3857393 -4.6334424 -0.102308415 6.459141 -2.95012 -1.8670201 5.157024 3.015492 0.38532364 9.518427 2.9851265 -1.9924291 -3.400176 -2.9380987 1.2254727 -1.6419909 -2.5230064 -1.7850752 -3.6389089 3.3230178 -4.512789 2.0377033 2.964853 2.864289 3.7149048 -0.99239385 -5.1373954 8.400279 1.4140909 4.4031777 7.5947113 4.0167627 9.531053 3.3574114 5.008479 -0.20306784 7.3037543 -0.6363325 -4.272164 0.068012655 -13.433993 -5.361045 -0.051536933 -11.43877 -2.2940054 4.6398716 -6.598283 -0.41784516 -3.3835518 0.27724135 8.490194 0.104613625 -2.3166056 0.18596345 -2.7983344 3.0502052 2.2970283 2.3921535 -1.9053569 2.1240768 -10.047624 -4.6317058 -1.9163866 5.5506916 -0.146225 3.3192682 1.2064908 -1.3985596 3.791138 7.4300885 4.4738417 5.489452 4.4044147 -3.5113907 -1.0793885 3.4105904 -5.6070595 -1.1909006 -4.9612074 2.7433112 -5.1745715 -6.4766526 6.4143715 -5.348608 3.1389787 0.3875115 -0.14553471 2.72442 1.4054661 4.2153635 0.5546609 -3.1211889 3.928902 13.371535 1.8118379 4.731501 -1.5573895 0.73454505 -1.2478426 -3.252754 -4.6549172 -0.6280692 5.959432 9.01377 -2.8426564 -1.0746623 1.133383 6.3577538 -0.96320057 0.9402685 -0.9017403 11.333529 -9.794023 -0.096340895 -7.8539453 -2.039049 2.755952 0.121473856 2.6443334	8-amino-8-demethylriboflavin is a benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by an amino group. It is a benzopteridine, an aromatic amine, a tetrol and a primary amino compound. It derives from a riboflavin. It is a conjugate acid of an 8-amino-8-demethylriboflavin(1-).
23696733	-3.217381 2.4953184 -5.2567415 -1.1297307 -0.110147685 -8.53619 -9.298692 -0.1723454 -2.930411 5.6838026 10.734165 -12.84211 0.8045629 12.505682 8.055415 -1.7860672 3.7446089 -1.786916 -16.951479 6.6691494 -4.5818505 -2.8102639 2.7571692 -4.795276 -0.40216124 -1.6553164 -2.5132275 8.423888 -5.0261855 -6.339344 -0.750689 -0.2521081 2.9731107 6.9383183 -1.3625386 6.0732837 -2.2757342 3.8674684 1.5328948 -1.2243683 -2.0807893 3.5443356 -2.0877557 -3.9112108 0.40889394 -4.228173 10.007774 -8.319405 -1.6297021 5.5581923 6.7501307 -1.0054135 4.700298 4.8404975 0.649796 2.0554416 -7.334607 -3.329959 -5.9438024 -2.8063323 1.6562495 -1.989573 -2.3640997 0.560509 -3.0695155 -1.2409496 2.2994983 3.9948316 -1.2613962 3.7863357 4.3449187 -2.1317434 -3.5225146 0.835065 -3.5238822 -3.5664814 -8.287781 7.609441 12.238602 11.774733 2.0828893 -7.450983 -2.9343576 3.431105 -1.125021 -1.673073 -3.3462288 -0.27453518 9.985801 -2.0666988 -2.3264623 -4.521663 -3.2632625 0.7590668 2.8218493 3.9640808 7.1652265 -2.7016354 -3.1117244 1.7280264 -4.310617 -5.431517 -7.8192835 -0.45080784 4.647528 0.30865568 1.3774673 -8.753703 4.0523925 2.5329342 -10.37462 1.0475323 -4.4989533 -3.5323398 8.276232 -0.4434793 4.659402 0.12942596 -1.2344875 6.6831717 6.2498493 -3.5655253 -4.884947 -5.091872 8.618661 -6.0806227 7.4775786 4.8905277 -1.3465024 5.130004 4.0688753 -0.20765173 -6.35594 2.6151278 4.7481556 0.66236657 0.75647885 -5.875385 2.9230044 7.3169274 -6.563249 -2.740387 -2.411418 0.08519122 13.318843 -5.0460453 -4.723035 3.5157359 -5.782226 0.27951527 9.327012 -6.0127287 -9.945357 -0.84445494 -1.872601 3.0754087 5.723134 0.053728804 1.1692183 -4.767374 -2.6072974 -1.312172 -6.1896324 0.6784932 10.499902 -4.921366 9.317075 5.8204746 -4.1207476 -4.45051 4.116554 1.072599 7.3736196 -1.134468 4.4357357 -0.43346247 8.62475 4.75173 -4.847155 -1.2894075 5.5452824 3.0378873 -4.4894066 -5.1279807 4.2072673 1.1957324 -7.5465093 4.401989 1.785349 1.086463 7.2006955 0.024395749 2.9058688 0.01428023 -7.4913373 -2.3634307 2.4081132 -2.8155828 -0.31843048 -4.00009 -0.053378075 -11.342078 4.398483 4.366702 2.3416512 2.5029898 -0.78482246 -1.9063728 8.871001 5.559626 -6.7880044 9.57312 1.1626921 3.5847359 4.873231 1.89351 -0.091474205 6.7851315 -1.5974383 -3.8624628 1.3659024 -11.918269 -6.690169 -0.5749148 -6.805194 -2.685379 9.9786625 -4.020755 3.1753845 -5.0968814 4.4651833 14.088377 -0.54934764 -1.820428 -2.78949 2.5988927 -2.7276871 0.08996618 0.6637609 -1.9113203 2.7833128 -7.739242 -2.4676507 1.458931 -2.1385412 -1.8397465 7.999298 -1.9215838 -1.8111974 3.8363228 -2.1978977 6.9696875 7.387396 -0.0020317882 -6.8180375 0.94278264 0.3994342 -5.207026 2.7488737 -5.868047 1.2609093 -5.5024223 -3.1116843 5.4190516 -6.8475084 -1.1259016 -3.6703982 4.4246006 -1.7148468 7.115168 1.6582532 -3.470026 1.8819821 12.054361 11.094661 -6.931322 6.3832784 6.0020947 5.041919 -0.8668522 -9.301856 -9.666964 -7.436211 7.636047 10.57338 -6.5951138 9.136962 -0.524413 4.9864497 -0.8307465 3.7845204 -1.0567201 9.114538 -4.720806 2.1318295 -4.363851 -1.1470366 3.216437 3.7143915 4.7720094	Sirius scarlet GG is an organic sodium salt that is the monosodium salt of 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonic acid. Occasionally used for the selective staining of amyloid. It has a role as a histological dye and a fluorochrome. It contains a 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate.
439773	-0.311049 -0.45690945 -0.47807428 -1.4048827 2.167764 -2.9266133 0.30557176 1.0376071 -1.8799419 1.3627651 2.2451725 -3.6709137 0.90252924 2.4395382 0.38734353 -1.6155962 -0.56176054 -0.6287749 -6.0710564 1.7667269 -0.5350325 -5.1389403 -0.85434186 -2.579862 -1.5921903 2.614044 0.065924436 4.168674 -1.0408431 -4.7424536 -1.40115 -2.589155 0.22739193 1.6737051 1.1133615 4.3269277 -1.270345 6.3758125 1.2238348 4.2382026 -2.2157516 -0.10708696 -1.3378696 0.0607201 -4.407061 1.7481493 2.0675342 -1.4038264 0.30822217 0.37797427 2.351288 -0.5206369 2.8894544 0.34160686 3.0332139 -0.88635737 0.82934415 -0.070394255 0.054215148 -1.9964988 0.46374676 -3.0071776 2.0649881 2.4258177 -1.8118206 1.6252542 0.8382867 0.60989594 1.1581016 -2.0141437 1.0095643 1.7234893 -2.426096 1.4046541 0.8336339 0.0067139417 -4.4364796 0.37130666 1.0635368 3.1987991 -1.115649 -1.2668099 -1.0721139 2.7443213 1.3841965 -1.5511932 -0.13793072 1.2022454 2.4534595 -0.04176858 -2.412755 0.96144116 2.8325222 0.95786583 -1.1673281 1.7045158 1.6307421 -0.3143822 -0.1883812 0.5115602 0.84166855 -0.7953972 -0.63062394 -1.1060758 -4.2198834 0.041743528 -2.0060883 -2.812265 2.0396044 3.9280596 -2.7481742 -0.72605604 -5.0273514 -1.1105597 1.8996117 3.0997984 1.2478459 2.9937446 -0.14697438 2.268972 2.9801638 -0.7787983 -1.3317223 -0.57567585 0.10003165 -7.580824 4.8318996 5.272784 -1.1287563 2.679748 2.5834215 -1.9265018 -2.7867332 1.1123371 1.9902356 2.1927292 0.54192334 0.1914672 6.980005 1.2995986 -1.9539675 1.3504162 0.07791108 2.0412683 4.7652636 -4.8566046 -0.5209747 2.5716803 -2.010194 0.41150522 1.4435546 -0.88878953 -5.855806 0.70756567 -1.3696535 2.3655133 1.3464824 2.311206 5.6122093 -1.1093061 -3.5365162 3.7524858 -1.1365311 -3.1588812 1.9668325 -2.2563577 1.949809 4.730903 -0.9123571 2.266966 2.4470172 4.3035035 2.360286 2.9994113 0.68850386 0.7884404 7.5755973 2.4206107 -3.1685188 -3.3324058 2.7093291 -0.32061535 -3.803002 -3.3684464 3.5016606 1.3072578 -6.0252004 1.5327346 -0.66918296 1.9800985 6.0260506 4.4960365 0.9453375 -2.1562512 -0.28676167 -0.045714512 1.445657 3.1093764 1.6514233 -0.47356403 -3.29664 -0.70456153 0.27114287 -0.074119315 0.79767346 -0.34668195 1.2778391 -0.2608237 2.1070452 1.3104652 -0.5936605 0.56907046 0.27189314 -1.948621 1.1132407 0.8581507 -2.058807 -0.26888913 3.0660148 -0.7891799 -0.34118712 4.3524127 -2.7234976 1.2266686 -3.832703 -0.6816732 -1.8249158 1.7616348 -0.50590444 0.40008757 3.698149 1.7417643 -2.3728316 -2.8630774 1.7198728 0.6905544 2.3419828 -0.6038952 -3.7501519 -0.7613808 -0.48290825 1.1333202 -0.11794749 0.19231746 0.76791847 -1.6621499 -0.53784573 1.0267376 -1.4125423 -0.13706113 1.822853 3.4121954 -0.67623746 0.32457072 -0.4740317 -0.7654179 2.8503737 -0.15077648 -0.8216034 -3.0009656 1.8615102 -3.9396577 -1.0536534 -2.124144 1.9547317 1.5305088 1.9921668 -2.2504628 1.8810536 -1.0816212 -2.3259337 0.6125317 3.728875 4.033139 1.6482581 0.71417207 -1.2555951 -0.24176785 -0.9839207 -2.8414083 -2.3313243 0.15034568 0.51690614 0.26715076 0.6611916 0.17683768 2.967981 -0.2150213 1.3429105 -0.8271562 5.2942843 0.6946787 2.0197885 -2.068986 1.0681657 -4.251112 -0.67252976 2.676788 3.0888557 2.863792	3-dehydrocarnitinium is a quaternary ammonium ion that is the conjugate acid of 3-dehydrocarnitine. It has a role as a human metabolite. It derives from a carnitinium. It is a conjugate acid of a 3-dehydrocarnitine.
86209273	-1.429096 4.9471188 -0.28324494 -2.1210668 1.480888 -3.2517622 -4.0906186 4.0186415 1.1262149 2.8088844 2.7171261 -4.383601 0.87427044 4.690696 3.6101265 -0.6404079 0.008996088 0.32287365 -7.6197863 2.6437647 -4.757815 -1.4831934 -4.6203523 -2.8117373 -3.51191 0.5107131 -0.41926813 3.2316418 -0.34001505 -3.0310197 1.4925977 0.5021821 2.203391 2.030806 3.8017359 1.8834983 1.4275874 2.5756829 3.0752048 -1.826431 -0.6022813 -0.52651405 -2.5294008 -1.4959574 -2.5476613 -1.2593434 2.9251802 0.3024713 0.83308554 2.9923282 2.2940447 -0.7229487 2.7771368 2.55331 1.5060816 -2.7632587 0.63017625 -2.0862403 -2.8082058 -2.6953073 -1.9011396 -0.59304595 2.008391 0.380532 -2.2253096 -0.16758898 -0.7396444 0.8405808 -0.977432 1.8105056 -1.1407964 0.52617776 -3.5516496 -1.6554857 -1.754287 2.2088835 -3.1679246 2.5483747 2.1159747 3.2792633 -0.069954336 -0.81408155 2.482056 3.1347837 -1.0066093 1.2660222 3.030028 -1.2627453 2.7883122 -3.1488767 -2.1994035 -2.8314154 0.8574972 -1.524166 0.42422372 0.4350489 0.21929206 -0.3854249 -2.2766829 -0.57862765 -1.052593 -0.33645937 -3.0042007 -0.8462247 2.9301746 -1.6741202 2.5422258 -0.05061298 0.22116613 3.1349235 -2.15536 -1.429527 -2.107813 -2.5256 4.469643 -2.7124348 2.1332452 2.3254287 4.178305 4.540566 3.2122262 -0.9631749 -6.8112097 0.1549252 5.0741596 -1.9721941 7.4870696 2.0006452 7.481873e-05 3.3133717 3.734841 0.55456203 -5.4316535 3.5488584 6.7595434 1.118204 -0.843052 -4.230586 6.0241675 6.222816 -0.17091691 -1.5315073 1.3588264 6.1170845 3.7339993 -4.1262703 -2.0252712 3.7673953 -7.6188264 1.0187219 3.879684 0.77299595 -8.140438 0.61523646 -1.0184492 -2.1648066 4.8135223 1.9712751 3.25742 -4.5039496 -0.4173674 0.34899664 -4.9219236 -1.9651531 2.5706697 -5.232645 5.26777 1.814316 0.13197047 -0.4907895 -1.6424904 -2.8370457 4.7097864 -3.4699743 2.5908048 -1.1817368 -0.090583086 -0.86308134 0.51200145 0.0731434 2.1901252 -2.0793433 1.4207915 -1.1122279 5.239759 -1.3673459 -1.2765386 1.5722734 -1.0714748 -1.4937224 7.959309 0.45699435 -2.264617 -2.3146632 -2.4537027 -0.380876 -1.8217736 -2.265067 0.39139688 -2.4272954 3.7281227 -3.9159102 3.5060396 2.75754 -0.9735457 2.4365528 0.6945122 -2.0405908 4.813089 3.1245215 0.2543082 5.353891 3.6440253 4.1755757 3.2806623 3.8712394 0.6504992 4.64669 -0.92313635 -0.42830673 1.5507568 -8.311536 -3.4268765 -0.5475198 -4.26063 -0.5813184 3.4196348 -3.8024611 2.2159421 -3.0115752 -3.4111664 3.1035662 -0.007359773 -2.1010997 0.32327813 1.238833 1.1134921 0.18579072 2.4863672 -0.0019722506 1.5154047 -4.4901767 -2.7588274 -0.9597471 2.080276 0.08173398 1.6165737 -0.4918946 -0.5314269 0.22969273 3.3048346 1.4433017 4.307403 0.14509574 -2.789084 0.5467684 1.8158759 -6.6050353 -0.25519246 -2.9751666 -2.783703 -2.253978 -2.8229954 3.53834 -2.9463744 0.1625365 -0.10971808 1.7186918 1.5010647 1.0312041 0.05536691 2.1587942 1.4014976 2.8513136 7.3812957 -3.5138266 3.468898 0.3752642 0.14478248 -0.9639025 -0.48027754 -2.0881102 -0.6256009 1.6878966 2.7217371 -3.9842577 -0.19149573 -0.6056192 1.3177292 -3.4773295 3.0640001 0.6310729 1.5739393 -2.3603988 0.56299555 -1.7606612 0.64826924 1.8154984 0.3799072 0.2741833	6-hydroxymethyladenine is a 6-alkylaminopurine that is adenine where one of the hydrogens of the amino group is replaced by a hydroxymethyl group. It has a role as a human metabolite. It is a 6-alkylaminopurine, a nucleobase analogue and a hemiaminal. It derives from an adenine.
69414	0.88133776 1.5675836 -0.20979246 -2.4941516 1.1287979 -2.2871492 -1.9896014 2.3263662 -2.7699842 1.9978698 2.2380083 -4.331396 0.47778103 -2.1958406 -1.4959648 -2.9659774 -0.03353592 0.5403164 -4.153591 -0.4216499 -2.0369735 -1.5756711 -0.003213808 -4.243256 -0.38332218 2.524777 0.32943544 2.79607 -2.2863734 -3.225802 0.05261729 -2.2369792 -0.2387265 3.3062553 2.1654322 1.417413 -2.624472 4.521314 0.39667308 3.565537 -1.6159331 -2.4039073 -0.21082015 -1.3545643 -4.8446684 -0.13233274 -1.3645377 1.5797081 -0.2896349 2.669985 1.8356553 1.2781471 1.7788097 2.6798787 1.0068467 -1.8185972 1.2202319 -1.6135684 -0.433096 -1.7980648 -0.20131406 -3.5276237 1.0298798 3.7535837 1.0273719 0.8080859 0.5526917 0.01533106 0.7159671 0.017143145 0.42257112 -0.028737023 -3.0779185 1.0025162 -0.8395666 -0.42251197 -0.2289226 1.49321 0.66790235 1.6441386 -2.1607778 -1.4309728 -1.4917331 3.4890676 1.5089531 -0.04326418 0.9964731 1.2641549 3.5248456 -1.5698731 0.12748761 3.0097158 0.911463 0.291423 -0.22474869 -0.132571 0.70598865 -0.37903792 1.4733474 2.1183064 1.9536899 1.2163908 -2.026932 -0.07353947 -2.662267 1.5674223 1.3554602 0.0867153 0.64260566 3.2626696 -1.5288119 1.6356972 -3.0919962 -0.5818788 0.90681493 -0.29658613 1.1202159 1.5836067 1.952408 3.2855756 3.5589008 0.7956625 -2.2950006 -0.18052785 0.73692024 -4.579521 2.998449 3.6352632 1.4091285 2.1124666 4.9747405 -2.2649903 -2.1186395 2.5663834 2.3781705 -0.79791194 1.2180402 1.5991398 5.73257 0.649618 -2.1118028 -0.43205845 -0.19747719 1.9607958 4.1161194 -5.0439157 -2.258828 4.1311517 -3.5116699 0.82756406 0.8828751 0.41602695 -2.830728 0.78015006 -1.5761963 0.54501593 2.9229922 3.780085 5.482082 -1.056194 -4.5236983 0.33148456 -1.8601769 -3.2098484 2.857628 -0.66787636 3.0806456 3.5835612 -2.5329907 2.074069 0.6793019 3.570436 0.0081691 0.8834777 -0.46113342 -0.90977424 4.820057 2.6994667 -4.1931963 -5.417792 1.012928 0.21719755 -2.043939 0.54978156 3.152087 1.4227737 -1.5178025 0.28073525 2.1092584 3.434185 2.2848465 4.809343 -0.7428116 -0.42745852 -1.4125421 0.6251437 1.2378902 2.910293 2.070256 0.6287257 -2.8756192 -1.1261885 0.78886294 2.0031586 -0.36033377 -2.483626 0.8395215 0.98216206 0.3847181 1.3041991 -1.4543586 0.17765397 1.8527195 -3.272389 1.4108322 -0.07621637 -2.8813558 -1.1884314 2.8214443 -0.7077069 -0.8061167 1.8692732 -2.7688026 2.059421 -6.790605 1.3294176 -1.8792292 -0.8135196 -3.4299142 2.4348135 -0.19819587 0.4832643 -3.1122098 -2.0625846 0.5796407 1.9301374 4.911645 -0.55263305 -0.73218656 0.05753435 0.10345473 0.17034955 0.8868164 -0.16705872 0.4145598 -0.2594332 1.8374659 -0.13308111 -1.2709247 2.3580952 2.937066 -0.79901487 -1.7657287 1.2898406 0.8244734 0.49144346 2.5667229 -2.4613512 -2.0098164 -2.811053 1.0192589 -2.7931218 -0.5985734 -1.4036243 2.5611558 0.52445596 0.4045379 -1.2937704 3.4167552 -1.0554618 -2.5361562 -1.152154 1.6807274 1.3463615 -0.079839416 2.8761976 -1.3048838 -1.0073196 2.1101973 -1.5840325 -2.0692995 -0.7020705 -0.68587047 -1.366495 3.006266 0.8812988 0.9004241 -0.49672633 1.9934226 0.6089304 4.1566834 0.502417 2.10132 -0.18705554 1.0829931 -3.6129842 2.3882463 0.42269742 1.4028264 2.9771206	Octanamide is a fatty amide resulting from the formal condensation of octanoic acid with ammonia. It is a primary carboxamide and a primary fatty amide. It derives from an octanoic acid.
24404	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Phosphane is the simplest phosphine, consisting of a single phosphorus atom with three hydrogens attached. It has a role as a pesticide and a carcinogenic agent. It is a member of phosphanes, a phosphine and a mononuclear parent hydride. It is a conjugate base of a phosphonium. It is a conjugate acid of a phosphanide.
101030	-1.9695616 2.0616667 -1.370878 -0.030935608 0.24778008 -3.4335265 -1.3783504 1.4560562 -0.23519558 0.20075637 0.18565312 -1.2811029 0.8237665 1.696846 1.6916888 -0.052476972 0.78466886 0.90978944 -3.0031426 2.5939224 -1.4995497 -1.5804251 -0.3605473 -2.6126473 -0.16866942 -0.35186455 -0.73260134 1.3857007 -1.1298237 -2.1889195 -0.7067393 -0.9418312 1.8170666 1.4281666 0.44855177 2.4857433 1.2895869 0.9637428 0.31144956 1.2176139 -0.80470043 1.3437715 -0.37102062 -1.1376475 -0.77382654 -0.6582803 2.0473108 -0.15871552 -1.1296653 1.514093 2.5484526 -0.20034032 1.5495013 1.3770889 0.51797056 -1.6135349 -1.2130504 -1.8888787 -1.4252629 -0.027606301 -0.3163048 -1.1631215 0.44125384 0.792503 -1.9792597 1.3242071 -0.84820175 0.3824582 -0.40554655 0.37394235 0.5174006 2.1616888 -1.2170311 -0.7117017 -1.3336222 -0.3251371 -2.9234152 0.0909489 1.4605713 3.193998 0.9027079 -0.95787126 0.6410059 0.9807914 -0.8183408 -0.82765776 0.65231615 -0.15933341 1.1265743 0.07183848 -1.2729045 -0.79808736 0.008430451 1.3286753 0.21094568 0.29927006 -0.0066243857 -0.98659176 -2.9871838 -0.9391623 -1.1949757 -1.0116708 -2.1966076 -1.5331019 1.9338455 -0.8272502 0.51993096 -1.5844306 -0.61054015 1.3954706 0.8033675 -2.4417584 -1.6542022 -0.8317871 2.2633927 -1.5022435 2.629474 1.398496 0.73170626 2.4323752 0.7678324 -0.95105106 -2.0535822 -0.47827277 2.5790076 -1.7170953 2.9298084 1.7304871 0.30483004 1.2918942 2.5099227 1.0481415 -3.3378248 1.6402917 2.8630576 0.9384913 -0.6613608 -2.5929205 2.2374063 3.4262905 -1.0079781 -0.34675157 0.25308302 1.502443 3.8603795 -2.4414892 -0.66333157 0.928434 -2.5779965 1.6739264 2.1070104 -0.70770955 -4.5658493 0.2011549 0.60110784 -0.6159104 3.0490835 -0.20604415 1.6369915 -2.9069834 -0.9642827 0.09401125 -1.089381 -0.89694095 2.0129004 -2.9320517 3.65306 1.2608032 -1.7966094 -0.8986399 -0.361981 -0.77003914 2.3234773 -0.60563076 1.0530206 -0.640321 1.592915 1.2354822 -0.9493468 -0.7131303 3.1887124 -1.2868861 -1.8043438 -0.49528712 2.243558 -0.94453454 -3.0017 0.9604211 -0.34701815 -0.12878484 4.211499 -0.35114896 -0.07116169 -0.397504 -2.4873023 -0.27163538 2.1991487 -0.19721287 -0.33864576 -1.324969 -0.49422926 -3.3507042 0.79934543 1.3809359 -0.58551013 1.1824827 1.8981054 -0.6471726 2.2722545 2.1642518 -0.15407832 3.026172 0.91645175 -0.292645 3.4890308 0.42059296 -1.6144091 0.8605889 0.51297396 -1.5748367 0.8948077 -1.5006422 -2.7411466 -0.6260827 -2.872848 0.14320397 0.36838466 0.014506176 0.99915516 -1.0250455 -0.13984272 2.914894 -0.14510816 -0.7336787 -0.35893232 -0.4688638 -0.30550134 0.4093598 -0.32542402 0.04042141 0.6772494 -1.7069385 -1.9088119 0.1889698 -0.24250312 -2.4004328 1.695631 0.5212475 -1.8024635 0.8597353 2.1225395 2.1037982 0.601308 0.016364545 -2.142573 0.47410348 1.7124008 -2.7375205 1.0074698 -1.7098317 -1.1170807 -1.1443205 -2.0894542 0.12187603 -2.800871 -0.8988201 0.7566717 0.59518427 0.9082757 0.29127717 0.66547775 0.067151144 0.63180995 3.9630003 3.2733107 -1.4688635 1.2871501 1.3117366 -0.9821828 -0.3224731 -1.5560209 -1.7692726 -1.0861433 2.0548196 1.488867 -2.3602989 0.98577267 0.07728727 1.1987275 -1.0052956 1.9231251 -0.15464315 2.2089438 -1.450888 0.10886703 -1.3191763 0.508466 -0.34238115 2.1044478 2.0323467	Pyrrole-3-carboxylic acid is a pyrrolecarboxylic acid that is 1H-pyrrole substituted by a carboxy group at position 3. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite.
45480622	-1.66897 13.336293 -0.8992497 -3.9047363 -3.3594954 -13.427355 -5.6342616 7.6104636 1.3481768 -0.34128746 9.853597 -12.648723 -1.1087863 14.796401 0.30651677 -3.0250952 -0.2564175 1.3696245 -19.501831 7.717516 -14.059502 -9.457154 -4.637505 -9.354423 -6.030836 1.44648 0.44144872 9.230804 -5.053448 -10.307517 -1.5755446 -6.528136 2.5822835 8.928839 7.9537034 9.591533 0.74276847 5.038925 -5.088252 3.3555467 -3.0198774 0.08941972 -2.5961285 -8.66627 -5.852004 2.0361633 7.986559 0.8234588 -0.88816917 3.5613794 13.69931 0.080595374 3.8048573 7.0612288 3.216837 -4.709193 2.317799 -5.123656 -7.8167567 -3.0293813 -3.4204624 -3.1834033 4.014199 5.9803967 -3.54821 2.8059042 4.6417413 3.6470797 -0.021201909 1.2573625 3.9522603 6.0693855 -6.5033555 -0.9640213 -6.3833876 -1.5432384 -8.332584 8.15793 7.6304708 10.565174 -2.738525 -9.906293 2.7293887 2.6393874 -1.0760628 -4.2148676 6.553298 7.1759963 11.945935 -4.5097766 -4.6152434 -7.01952 0.6528763 0.83527446 -1.9916675 8.593795 3.559992 -0.48129827 -4.769072 2.9249296 1.737817 -1.3630357 -10.234187 -5.3838797 3.0633702 -5.717406 -0.30025965 0.24056236 -0.5895435 5.517645 -6.3102612 -10.017495 -7.161592 -1.8422099 11.673759 -2.0259342 0.4438977 -0.5177019 6.425547 8.823243 7.7251716 -0.33520475 -16.889978 -2.5712254 7.476939 -8.806583 13.330599 13.317548 -0.571032 5.2957067 10.048783 1.7058744 -13.745373 4.712452 16.722986 1.7527472 2.051883 -2.5111415 13.16097 7.953954 -2.0883791 -5.1125574 -0.7931444 9.708095 17.097933 -9.200948 -0.54207385 9.445077 -6.422986 -0.5281582 8.868825 0.7856293 -22.812418 0.2119219 0.25800344 0.100743935 11.227385 5.7729993 5.4018216 -8.720631 -4.8037868 2.2459617 -11.074164 -7.9666667 7.944605 -9.035472 15.64735 3.1101868 -5.7636476 0.7961948 0.38568777 5.39564 7.8771143 -6.8233595 0.4219646 -3.7824438 13.355646 6.392816 -1.3245325 -3.3778443 3.0374815 -1.8302763 -8.239889 0.89721334 6.318538 -4.203187 -3.1648765 5.858217 3.7178369 0.52879745 11.060458 7.486562 1.4975259 -4.746386 -5.648732 1.369324 3.8306155 -0.63420624 -5.62206 -4.107285 -2.3053238 -6.167648 5.0206814 5.767975 4.595007 5.3234262 0.3585858 -3.4976406 8.723458 3.794107 4.6167064 3.409496 0.68806434 6.479111 3.692322 3.6217906 -2.8983135 6.079887 3.2507942 -2.6017392 -1.249903 -10.529249 -6.665494 -1.2716403 -12.694361 -3.7778506 3.4345472 -4.895825 -3.0241961 -2.6463711 0.19856244 10.538499 -0.5449182 -1.5776049 0.983042 -6.1123405 4.89165 0.055575714 0.386294 -1.7752013 3.3945794 -8.014466 -4.3553452 -4.3843417 9.153804 -1.6158797 3.0530317 1.0403953 -2.5577183 3.852429 9.5907545 5.3365927 4.9082866 5.05849 -5.1453857 -0.058346875 4.349012 -7.7173414 -0.21237159 -2.6827636 4.0779643 -5.563202 -5.7069345 4.016527 -4.52765 2.0417857 0.8394652 -0.7812089 5.1624255 -2.56224 5.537175 -0.30777013 -1.9275773 4.809886 16.479057 5.6218753 4.6667056 -2.9142897 0.60776126 -1.2153823 -4.619953 -7.089546 -6.6690254 6.038696 12.298688 -3.3429718 -1.729345 -0.0055794865 8.6047735 0.6524865 5.1912045 0.2926785 14.209391 -12.846317 1.6657151 -7.2419443 -5.7959933 1.6169424 4.5397534 5.3721623	F420-0(2-) is the dianion of the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues. It is a monocarboxylic acid anion, a dialkyl phosphate anion, a ribitol phosphate, a rhamnonate and a member of pyrimidoquinolines. It derives from a 2-phospho-L-lactic acid. It is a conjugate base of a F420-0.
25245608	1.931511 4.7028537 2.8936136 -5.9944887 -1.0968709 -8.542765 0.7593404 5.2007723 -1.6805707 2.5852337 5.6892085 -5.663265 -0.2396385 -2.2496974 -2.2368152 -4.9365716 -2.651166 0.9079006 -7.187446 3.6216555 -9.41748 -6.603301 -5.345833 -7.542957 -4.800425 4.9763308 2.4272025 4.660505 -3.5422523 -5.1309752 -1.1522863 -5.2484126 0.05282075 5.4395237 5.726669 3.8106205 -1.7103052 7.7628937 -1.9067047 7.1199675 -3.9457612 -3.5326035 -2.5953362 -2.012762 -6.9921503 0.9558725 0.8247682 1.19675 -3.6945214 3.2163875 8.392893 0.8575021 3.5743158 4.4936733 6.600677 -2.7878249 2.5885985 -0.3071649 -2.7469885 -2.366081 0.73714066 -4.712637 3.607795 5.6320176 0.25404733 2.7666314 3.0696213 1.0056918 3.147638 -1.901841 0.0813867 4.0654225 -7.705814 0.3460251 -3.5745065 -0.99786204 -5.330898 0.36966988 -0.06371984 3.2834046 -4.9244275 -5.0818143 -3.2267044 2.1831377 2.1647928 -2.18514 2.832866 5.8964853 5.687894 0.3559264 -1.1677334 2.691472 0.13264763 1.6330359 -3.1120796 2.0985868 4.3348155 -0.8444336 1.0278633 3.0529342 5.5816 3.3760974 -3.7964165 -2.3086596 -5.0339932 -2.1792784 -0.385714 -1.1649629 2.188808 6.9052305 -4.557395 -1.7555842 -5.1807885 1.5818686 4.10334 0.03764057 1.2308389 0.1656587 3.4654143 4.335572 8.000842 -0.5492753 -8.232033 -0.41155225 2.1161444 -8.683165 8.847659 8.729525 1.2285795 3.7328043 7.940002 -1.8133912 -5.4534674 5.239554 5.860674 -0.7523004 3.5040402 -0.41598135 11.714805 -0.20653924 -2.448864 -0.4808839 0.73526466 5.8393703 8.935211 -10.064871 -0.96690494 8.100374 -4.5132866 1.014093 2.187897 1.5930288 -6.854471 -0.24853998 -0.64982724 1.6951512 6.904521 5.605632 8.2517805 -1.4271196 -6.97757 1.8486094 -4.8289795 -5.6462326 3.7008114 -5.4457893 6.637725 4.4431543 -6.366879 2.7295012 2.1022758 6.30621 1.0686687 -0.43089163 -1.7799689 -3.449465 10.58737 6.525864 -3.6827629 -9.775756 2.6941965 0.48512998 -3.2930918 1.8945361 3.9136677 1.0128454 -1.1064305 1.3579397 3.951847 5.253882 5.1640077 9.621478 0.21348676 -1.7113749 -4.586331 0.27864167 3.1627915 3.6479766 0.3730406 -1.1566784 -7.453259 -1.5579462 5.5124435 6.809171 0.44813544 -2.6324687 2.3426647 3.136498 3.0725837 4.392263 -1.2299232 -2.1441057 0.07174817 -2.126765 0.93456626 1.2601624 -5.6650534 0.23833571 6.578933 0.7246358 -1.2019097 1.8549114 -4.2959175 3.8718476 -10.152848 -2.242793 -2.2317286 1.3471681 -5.7880716 3.3849723 -1.0026733 3.6530018 -6.048008 -2.45026 2.8326683 -0.4166925 7.0411477 -1.9254684 -1.7525153 1.2194564 3.4544322 -0.13970658 0.45102865 -3.587826 5.0900426 -0.6247279 -0.6642041 -0.27573377 -2.1018105 2.3827157 5.512874 1.3294435 0.333709 3.1059058 -1.3638417 0.28805655 3.729272 -6.2183285 -0.13112721 -0.6033669 1.0206919 -3.9989738 0.9973824 -1.4629052 3.9018345 0.31846276 1.1207861 -0.2726595 5.6816635 -4.2405744 -2.4080167 0.84373194 5.350354 1.1082158 5.860533 3.530573 0.8329948 -4.2582703 -0.6248616 -0.7436547 -0.98796624 -1.914426 -5.0674863 -0.95647454 7.2349663 -0.9592048 1.0384372 -0.6225947 2.9175203 -0.018895186 10.295904 -0.41872886 4.6012135 -4.200523 -0.6435103 -6.732714 -1.9360856 1.555188 6.1530347 3.937769	Coenzyme B(3-) is trianion of coenzyme B. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a coenzyme B.
91851256	-2.7521012 5.8122153 3.5026038 -0.27087873 0.72530854 -17.517529 2.028858 -0.7271443 10.5153265 3.866263 -0.590683 -4.69747 -7.5353446 4.685976 3.7816615 -1.6227127 4.400619 -7.7226243 -20.280285 9.255529 -4.651026 -14.09407 -9.6657095 -4.783852 -7.577389 2.1845257 2.7661164 4.871943 1.5171727 -6.018652 1.8328133 -1.4839565 3.2340827 7.8509774 14.077878 1.1348426 -4.1756477 8.409344 2.8220565 0.64316356 -9.513257 3.76189 -1.0776534 1.3388935 -3.206098 0.29664394 -0.28162125 5.712321 -1.2045673 18.004267 6.3644185 -2.3008249 8.570698 1.222569 13.384496 0.22230981 -3.0379663 8.496222 -2.4383204 -1.9439628 4.465403 -6.3731027 1.6812776 4.425059 -5.728406 0.4613417 4.096507 3.5510724 -1.2342583 -6.726419 1.5613424 4.226889 -9.121444 3.4891093 0.2938763 -5.231242 -14.228342 9.245554 -0.9381458 1.7009411 -8.236179 -7.0451517 -4.893903 2.5701547 4.497801 -2.1433365 8.137032 2.2365417 6.9072857 -2.8636944 -1.2964586 -0.3790295 0.18377727 3.8861623 -1.3760153 -3.2869532 8.414808 2.5398567 -0.38352722 -3.1981668 7.9770207 -0.44622272 -12.092664 -0.716269 7.9563146 2.9648066 -1.1668825 1.8736503 1.9121376 4.3502665 -6.6711283 4.659981 2.9798687 -1.982728 12.3157835 -8.447317 -3.3784652 4.862815 8.819742 6.832834 7.771164 2.1749978 -9.815987 -3.6284885 5.3704557 -16.023691 13.742388 7.438698 -10.654059 7.7557883 0.063385844 4.883779 -10.843662 13.569562 18.433414 3.3033304 4.515455 -2.6536517 14.458909 11.655203 -6.0465946 0.12395858 3.2279313 3.9275541 19.134075 -6.9190106 -7.024159 13.852621 -10.860406 1.5955778 7.795208 3.025146 -8.983206 3.893345 0.28858566 4.723792 15.620548 8.16426 17.078577 -4.3215203 -15.95384 1.0527369 -7.6485868 -1.3697412 5.095903 -2.5385525 23.761301 6.897123 -9.139837 0.22647747 7.0527883 9.7075405 7.4859667 -1.773582 -2.4071786 0.81681323 12.203008 11.400011 -2.872544 -1.1672814 -8.750936 1.4946773 -9.038385 0.3749206 1.3500116 -2.94078 2.5824156 -7.1106434 2.3496327 -1.0813993 6.8036776 4.5593266 2.4843717 5.0569954 0.85266775 6.704564 1.728485 1.5980117 1.9822819 1.552204 -0.14186186 -1.682064 4.4807296 10.877142 3.9080217 -1.0427881 -1.3622355 0.1777792 -0.062051885 6.449244 2.3461246 -1.7293985 -6.1820164 -2.7358017 -4.2968283 7.596896 -2.6345282 0.23651484 4.796244 -5.3888125 -1.4797317 -0.2934805 -1.5379779 8.467896 -3.480579 -8.040956 -8.264466 2.477348 3.441598 3.7281 0.26460582 1.7389762 1.696367 1.6407659 -2.310881 1.1179405 9.084192 -0.43181366 -11.43793 -5.4012613 -3.0773613 -1.5788453 -1.3376265 -1.8755296 7.4730954 1.8535366 1.3086532 -6.058815 -2.3584864 -1.6958416 3.170474 3.3312511 -5.233431 5.3067565 5.567305 7.595414 0.33708924 -12.406346 -5.8342023 2.9383245 -5.8786907 -5.271617 1.89013 -0.63827217 1.4325509 -3.1957688 6.542481 4.4008646 8.259334 -1.655598 0.5005607 0.9875789 1.3756037 1.0814248 12.558052 12.680697 -1.2648215 -5.720703 6.4863915 5.8496084 0.10633218 -2.237974 2.233167 -0.13860722 8.389277 -7.747737 -4.6967564 -3.446256 10.187838 3.3643856 4.793342 -5.7690587 15.4875145 -1.4218298 3.537374 -13.252861 -1.9819783 -2.9422777 7.213277 3.9777708	Beta-L-Galp-(1->6)-D-GalpNAc is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-L-galactopyranoside. It is an amino disaccharide, a member of acetamides and a beta-L-galactoside. It derives from a N-acetyl-D-galactosamine.
4855	2.3698409 7.019934 -3.6344485 -3.0685058 -0.9237598 -2.5489492 -8.65658 5.460385 -0.050578564 2.3327694 5.4587927 -8.335185 -2.0752184 10.312784 0.53249174 -1.49528 5.8405895 1.8849885 -7.2869644 4.5513754 -5.142599 -0.024033159 -5.935939 -5.9327364 -1.4767277 -1.7996191 -0.22532684 7.335865 -2.6413937 -4.1520414 2.0679493 0.30523178 1.4669636 5.000877 4.1135283 1.1130332 3.4660723 3.6853652 0.657929 -1.939314 -3.0015395 0.7481339 2.1115308 -2.4721775 -2.9316716 0.9145032 4.292764 -3.172763 -0.088432044 0.7782881 5.5153027 -0.8497877 1.2467387 3.9070334 -2.3122542 -0.66407204 -1.5678275 -3.6228032 -4.046603 -2.703507 2.009018 -3.4427276 -0.73269135 4.367075 -2.3743098 0.7747739 -0.5975082 2.1555488 0.4573719 3.0770094 -0.23702851 -1.1187088 -2.7833645 -2.634959 -1.4935638 -0.71698266 -1.9691771 8.289669 7.3651648 6.2295723 -2.6030111 -5.2486973 1.474116 5.9814525 0.8064095 -2.5054913 0.63908327 0.41857642 9.1489935 -6.869574 -2.514882 -3.0707695 -0.6828233 0.30592212 -2.8807063 3.8180962 -0.9677639 -1.5630895 -3.797506 1.8677399 -2.1426256 -5.014927 -5.996739 -0.47652856 2.944553 0.1663142 0.91264147 -1.7362661 -2.278366 4.5760922 -1.7057496 -0.38723806 -2.4692159 -1.2443829 7.82573 -3.7637758 0.8649981 2.7635493 6.2559896 7.0977764 3.3877623 -1.4983181 -7.458055 -0.2661493 5.6741962 -4.3001504 10.149744 4.606583 1.4507751 3.8343542 4.750949 1.305176 -11.3853245 6.320302 10.57748 2.4477644 2.240864 -1.5956104 5.769433 8.466861 -0.8154948 -1.4928303 -0.15582001 5.3752575 6.0685616 -4.2319374 -5.138216 7.456442 -4.3355284 1.431494 3.7621074 -0.6014516 -8.1821 0.51098114 -2.5239375 -1.3945881 4.51418 2.8474767 4.742964 -4.9468813 -2.864312 -2.2060604 -9.754516 -2.9690526 1.620744 -8.893271 10.263528 3.5331552 -2.7656593 -1.1446365 -0.43345705 -2.7982688 7.431112 -2.7299953 1.4401281 0.2100378 0.75624484 1.4366097 -1.4742125 1.7474844 4.575258 -1.6866806 -2.0862315 -0.20311631 5.614011 -2.3029912 -2.4851842 3.569622 -1.9675013 0.8452713 8.321596 -0.44174933 1.0654675 -1.1109918 -4.7335024 -0.7535561 -1.3807192 -3.1054306 -0.11027241 0.30632767 3.8724644 -3.4867215 -0.1584517 3.5238137 -0.22268967 5.220952 3.9306612 -3.5539975 4.37226 5.458562 1.1272678 3.1643116 2.6700253 5.824047 6.0460677 1.505337 0.4176438 -1.2315412 -2.9804587 -0.6376611 2.4586935 -8.064544 -6.3778725 -3.460208 -6.616611 -2.090621 2.103779 -4.0235696 0.8049291 -3.0111694 -2.8645012 3.6305747 0.6554504 -1.9414331 0.4315561 2.6664398 0.7631334 1.487232 1.609375 -1.1181016 0.26328644 -7.7289486 -6.737839 0.2177788 -1.1569614 -1.6725178 5.2072453 2.6071749 -4.982967 -0.24374641 7.132001 3.3981261 6.5556593 -1.2866042 -4.6069345 1.3458432 3.1803892 -6.892982 1.155739 -7.155046 -2.2604465 -1.939305 -5.352451 4.316242 -4.858097 -1.2360083 -2.272962 -1.251429 2.246069 3.6444957 3.0638595 0.04620111 1.4493469 6.3897767 9.136166 -4.08061 0.24945663 -1.7746192 -4.0301723 -2.8691254 -4.8762994 -2.8582067 -2.3066888 2.4557076 2.7188013 -4.187385 0.970313 -2.504824 0.6464348 -0.9517489 2.4795606 -1.0822777 6.7473845 -3.8038785 0.88816106 -5.9970417 1.1365185 0.3494971 -1.3048227 3.6186807	Piromidic acid is a pyridopyrimidine that is 5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid, substituted at position 2 by a pyrrolidin-1-yl group and at position 8 by an ethyl group. A synthetic antibacterial which is used for the treatment of urinary tract and intestinal infections. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a quinolone antibiotic, a member of pyrrolidines, a tertiary amino compound, a monocarboxylic acid and a pyridopyrimidine.
44611539	-4.0822854 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.0062501 -1.3591614 14.638874 5.3996816 -0.9231515 -6.0234466 -12.200286 8.756712 6.3232236 -2.5095985 7.0222683 -10.966164 -29.286901 13.41009 -7.222479 -19.114212 -13.304019 -5.5901084 -10.705181 2.9260437 2.762328 7.3913894 2.3439796 -7.5101843 3.1977031 -2.203375 3.496923 10.744497 20.903564 0.062006533 -6.465282 12.074795 2.6240878 0.23919427 -13.3975935 4.866287 -2.452986 1.0451944 -3.6088533 -0.33702412 -1.2307552 8.393178 -0.94498104 25.743155 8.528451 -3.805977 12.496151 1.0733018 18.880363 0.6982917 -5.14397 12.360323 -4.4577813 -2.2638142 5.4925036 -8.74882 1.5324728 6.642248 -7.719478 0.08006227 5.531037 5.6654286 -1.273744 -9.572797 0.93728596 5.458817 -13.257963 5.241105 0.16478497 -8.437256 -20.86592 13.381434 -0.55451584 3.089849 -12.092164 -8.626249 -6.656742 3.8599687 6.7285895 -3.0060112 10.878834 2.4383729 9.429406 -4.029634 -1.9613472 -0.3249045 -0.6925771 4.315266 -2.3842952 -5.3922048 10.256591 3.9656644 0.72986823 -4.860983 11.875863 -1.7351129 -16.51478 -0.48805994 12.0031185 5.12654 -1.9021238 1.8946209 1.7145023 5.8472056 -9.546376 7.6069293 4.8524895 -2.53946 17.531158 -12.105053 -4.568654 6.762232 12.364366 9.582102 10.984679 4.100371 -13.258139 -4.7156377 7.8597374 -23.407621 19.976976 9.593919 -15.741707 9.862035 -0.2786036 5.4093857 -15.581991 20.227379 25.693577 5.2896395 6.0373793 -4.4490833 19.030933 16.914507 -9.890274 -0.34179822 4.348267 5.021043 25.96213 -8.456984 -9.700876 19.354746 -15.776575 2.3042502 10.404734 4.997123 -11.871935 5.2699647 0.0022070557 6.0942802 22.427917 11.383111 23.645147 -6.0285125 -22.11238 1.8272749 -10.332725 -0.6601865 6.812884 -3.0108464 33.591618 9.679065 -13.573998 -0.47701573 10.014899 14.312222 9.46001 -1.9652603 -4.0343785 0.6877921 15.077981 15.443545 -3.790257 -2.223236 -13.323674 2.4513218 -12.180429 0.18988459 0.81340647 -5.066168 3.2420392 -9.473843 4.2081285 -1.1483358 8.138586 6.557308 3.3301 8.088463 1.5212328 8.410178 2.3038886 1.3093188 2.7759278 2.7063072 1.3729846 -1.6827173 6.6733646 16.413021 6.094939 -0.8205463 -2.7360284 1.0356522 -0.16352391 9.397953 2.6766682 -3.0443761 -9.132294 -4.61398 -6.4605145 10.181457 -2.1823425 0.64345163 5.343805 -7.3780084 -2.6423876 -1.3240211 -0.7370986 11.628705 -4.955344 -11.80941 -11.588409 3.698904 5.5635366 5.5592947 0.24041916 3.015565 3.2119539 2.2214336 -3.4039211 1.4280181 12.574446 -1.1062231 -16.72876 -7.683119 -4.422964 -1.538351 -1.4862742 -2.676345 10.286442 3.217907 2.3554404 -8.365422 -3.1901045 -3.4748106 4.5452437 4.1329746 -8.202234 7.8581076 8.024249 10.222732 0.37195718 -17.405172 -7.5749545 5.34372 -9.22129 -7.083267 2.5432773 -1.3672324 2.1023624 -4.260202 8.572321 6.5475693 12.396719 -2.1797633 1.3537796 -0.11900788 1.3913435 1.2485521 18.026773 16.547596 -2.1063724 -7.9272633 8.640378 8.073144 -0.20254546 -3.493919 3.208713 0.88001144 11.631991 -10.799934 -7.411914 -5.171429 14.965666 4.538405 5.6419735 -7.677575 21.02873 -2.425822 4.4692984 -18.41702 -2.8933992 -4.8004227 9.729096 4.5285645	Alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc is an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. Commonly known as Lewis x trisaccharide or Le(x). It has a role as an epitope.
8948	-0.3802302 0.32132664 -0.4927406 0.027350407 -1.2406979 -1.2130525 0.9561981 0.08439933 -0.60761046 1.66266 2.7824502 -1.6268402 0.56493056 0.037185498 1.5042468 -1.4239099 0.24325146 -1.2684867 -2.593591 1.610618 -1.3666722 -1.8019216 -1.3942659 0.24747258 -1.2013146 0.3302682 -0.63329417 -0.4157822 -0.5059491 -1.6804955 -0.7591506 -0.13778153 0.56366134 1.9988233 1.2608824 0.84162563 -0.8875786 0.21597749 1.7348993 1.1690495 -0.86574054 -0.12398603 -0.71547836 0.15620804 -0.32614136 1.5061116 1.8540608 -1.0263541 -2.56681 0.24356966 2.1545732 0.10958259 0.5572622 1.3770138 1.6758276 1.9340786 -0.43721578 0.8209737 -0.92373836 -0.5218039 1.6368651 -1.1991789 0.9064557 0.41468993 -1.283332 1.1576202 0.7766944 0.718531 -1.4963886 0.8536795 0.47448343 0.2167142 -2.155472 0.15763254 -0.73975676 -1.0889934 -0.50224894 -1.16616 0.7554078 0.76566243 -0.45525646 -1.1154035 -1.5467573 1.6714245 0.08169827 -1.0285258 0.37696496 0.2621009 1.0161424 1.4134156 0.06101401 -0.90120095 -0.6496011 0.8969871 -0.2540325 0.72645605 2.3925424 -0.6483404 -0.53981256 0.3119616 1.453235 0.05127217 -1.3252296 0.042160816 0.7173899 -0.8085851 -0.0071067885 1.031215 0.5982832 0.854014 -2.3948674 0.9133911 0.08763275 -0.20575349 -0.037105847 0.1348334 -0.56915236 -1.0917901 0.43081486 1.064075 0.60124594 -0.36383548 -1.0296675 -1.0758498 0.54381084 -0.23014419 0.90170825 0.77366644 -0.2682665 1.1553601 -0.045849897 0.30068505 -0.78825575 0.32735077 0.29914397 -0.7324129 1.279396 -1.3068497 2.363999 0.09506288 -0.6862989 0.31594464 1.1442391 0.7714055 2.5598135 -1.0145096 -1.4661586 1.6466042 -0.5412581 -0.44987217 0.17261077 -0.8061018 -1.2091775 0.13620314 0.3690083 0.37022963 1.3473245 0.5897632 -0.026656672 0.018750913 0.09476229 0.40060222 -1.1450508 1.3588374 1.190491 -0.72277933 2.7109737 1.0652555 -1.5853491 -1.135578 0.7566627 1.2063298 0.7215827 -0.28173 0.29743022 -0.026163612 3.135915 1.5450953 -0.952231 -0.7896735 -0.6533174 0.031209804 -1.1652942 -0.25955996 -0.4650515 0.69753635 -1.4716594 0.46297193 0.7950749 -0.51582384 1.6533556 1.8035682 0.9284848 -0.5396949 -0.518689 0.8984108 1.8027 -0.33335447 0.73983413 -0.59071827 -0.94506735 -1.237643 1.8684715 1.7371757 -0.67406964 -0.8433006 0.104474284 0.6911432 1.2116714 1.5926955 -0.5107307 1.63985 0.08811435 0.66460866 1.4119258 0.24614844 -1.6334255 1.6874013 1.1717441 0.31028402 0.25207192 -0.9283527 0.31823426 0.3687662 -0.7027924 -0.69930553 1.1089864 -0.54924464 -0.032141317 0.42632556 0.12366538 1.8036219 -0.5022123 0.5139572 0.3503117 -0.10166836 -1.75868 -0.022769935 0.13088956 -0.817134 0.55290294 -0.5457456 -0.2854275 0.47277164 -0.58618635 -0.64091545 1.0047187 -0.52819866 -1.458294 0.5951251 -0.1741735 1.1491045 1.2612207 2.0263865 0.15480739 0.4248716 0.28018218 -0.92948484 0.6848885 -0.14498618 -0.35320598 -0.3655459 -0.9536405 0.06644619 0.17379631 -1.1739559 1.5652748 1.4961327 2.1507926 0.004695213 0.53528225 0.6914198 0.37400353 1.7224023 1.2154137 -0.7424534 0.9597647 1.4646848 0.97748405 -0.06576966 -0.10595636 -0.87547356 -1.6852155 0.7259051 3.2194982 -0.95444393 -0.47883633 1.1265774 0.6851748 1.2427328 2.7883637 -1.0492866 0.7260469 -1.0195273 0.30140695 -0.8808216 -0.6337224 0.87960076 2.3940563 -0.4893465	Methylarsonic acid is a member of arsonic acids, a one-carbon compound and an organoarsonic acid. It is a conjugate acid of a methylarsonate(1-).
9984208	4.3123016 5.707847 -1.2015699 -3.0734265 -6.6780252 -7.2299485 -6.5572157 0.6269815 2.5958447 9.213887 9.420873 -3.9636264 -1.006883 14.514683 6.048322 -2.904474 16.283094 -1.6609759 -17.459871 4.620173 -3.9535835 -11.562733 -7.589205 -3.060256 -9.477229 -1.92804 0.8151878 18.235739 -2.4513078 -7.110545 -0.08742029 0.4622958 2.4867258 8.418028 12.90932 2.2133102 2.3009498 6.878324 -4.6127505 -3.6128736 -3.2347145 6.029757 9.982599 -8.56072 -1.7387869 -3.5451477 5.1941714 -1.5933399 -1.2678244 7.9623394 9.01707 -7.203597 7.9771895 2.697337 2.8644772 8.270802 -5.477159 2.5690184 -5.226602 -2.5124688 9.124932 -5.9599137 -1.9774612 16.571457 -5.422094 -2.3270571 2.4029634 3.4419506 3.2987037 -3.0640187 -4.2479997 4.568407 -10.403063 1.7889788 4.8263817 -2.1151533 -6.242086 13.967354 6.9625597 5.9997864 -3.0572171 -1.7718918 0.40060154 8.463611 -0.23589104 -6.517301 6.0535984 -6.1959696 13.166122 -4.4241424 2.988305 -3.7555165 -1.1874515 3.0736327 -1.7556673 6.706776 0.82376707 3.5872312 -4.2206535 -2.8341396 1.9895262 -9.769482 -9.618263 -1.2802254 8.90051 6.741168 -2.9291255 -7.9578004 -1.6017625 7.8803267 -7.7019873 1.1566354 -1.0091951 -4.8858786 12.123101 -8.949016 -0.7979187 -0.555431 6.422204 12.71995 3.555818 3.1423588 -4.74168 -1.3547966 11.734569 -18.101868 12.519211 6.6658406 -4.042562 12.984836 3.5920978 1.0731974 -16.163612 7.500758 16.472363 3.729268 1.6727998 1.4341381 11.499453 13.441078 -8.334726 -3.7152002 0.51136655 7.6587143 8.598503 -12.473636 -7.945507 7.015226 -11.5592985 1.0377026 -0.7932284 -2.3467495 -17.19148 6.686617 4.2882414 -1.4035267 6.862989 7.004975 9.59716 -10.240791 -8.390006 1.6865219 -8.122944 -7.981937 -6.558563 -0.38685012 16.972006 8.057768 -10.133073 -5.5400586 2.2630954 8.570884 3.3554606 -1.5111659 -2.7294188 -4.1571336 5.8590794 9.572045 -3.883675 3.562635 -0.9652995 1.4187576 -11.481228 0.1549496 7.0802794 -1.2063117 -7.97801 2.0139205 1.2110969 -0.10838733 9.8458805 4.8932204 2.3728292 -5.794835 3.6062787 2.9868896 11.1780405 -3.702401 1.4041543 4.524211 4.0872836 -2.679948 5.69166 10.311517 3.8974426 4.4457083 4.384319 -4.2599072 5.665954 5.5821285 -0.33961135 3.29291 -5.5749125 -8.453972 6.090139 3.5914345 2.375912 0.5629848 0.88528645 2.0342255 5.17534 -9.234424 -5.340558 -0.99369407 -6.9192014 -6.670955 -1.053667 -0.42838866 4.853802 4.0794764 2.3153932 4.3675523 5.962253 -1.3742163 -0.5395701 1.4518225 2.7494688 0.7370546 -5.135987 -11.897302 -0.57568234 -2.1459079 -6.5936255 -0.3922055 -3.6646886 -1.2578212 0.80843353 2.8799264 -6.2710876 -2.0621567 3.4269075 5.1289654 1.1785364 2.543625 -1.2857189 5.713436 4.370716 -8.169724 1.0547688 -0.8621055 -8.287143 -0.27797568 -7.851515 0.8165282 -8.58625 -3.7084813 1.358541 0.23063877 6.635993 0.899306 1.5318185 -5.015511 -1.98156 12.307002 13.312557 -0.79338634 -0.50297874 5.384417 -1.8194858 -3.8469706 -16.2925 -5.0082135 -8.249943 5.276822 3.54242 -9.086357 -10.641856 -1.3585093 15.84563 6.542368 6.924722 -1.3721268 20.788345 -0.210392 -3.1893497 -14.814522 2.0926218 0.02758833 4.819557 7.4683557	Terpendole J is an organic heteroheptacyclic compound isolated from Albophoma yamanashiensis and has been shown to exhibit inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heteroheptacyclic compound, an epoxide, an organonitrogen heterocyclic compound, a secondary amino compound, a secondary alcohol and a tertiary alcohol.
3822	1.1142094 9.451693 -4.924132 -3.192099 1.1696355 -5.9545965 -9.79433 6.474988 -4.415312 2.8173437 4.9262905 -8.163683 -1.5962087 12.855162 -0.4398929 -3.702637 7.536834 2.6907458 -9.488593 7.2337236 -7.939872 -0.40684867 -5.4708834 -8.914931 -0.6548246 -2.5586195 1.0998651 10.498323 -3.9119737 -5.1551805 -2.2900064 0.011938818 2.9824867 5.4467006 1.3877945 3.5987473 5.9715796 4.15961 -3.9031577 -0.7345689 -3.6876063 1.9117007 6.0176396 -2.994744 -4.85409 -1.1091112 8.482347 -5.165291 -0.5051 0.001862742 8.14316 1.5048591 2.4523768 2.7392354 -6.460393 -1.9566019 -2.4503398 -8.489956 -6.166945 -0.569384 0.98024637 0.8522012 -1.367596 3.2628589 -3.3919468 4.0495286 -2.059001 0.024815228 0.8079342 3.357683 0.25778985 2.142343 -1.3621688 -0.16381496 -2.327799 -4.606017 -1.5732884 10.208791 10.042976 9.575355 -0.2888843 -7.8462706 2.21366 2.5708842 -1.6507069 -5.605695 4.3424053 -0.3438285 11.901486 -5.443766 -2.4758577 -6.2955313 -0.9641806 1.802727 -3.4088922 4.103753 -2.8312767 -2.6150572 -8.339682 2.822931 -3.75593 -5.050141 -9.517314 -2.9869046 4.7278266 3.4043174 0.6344451 -4.8722553 -2.3225467 5.4021688 -3.504359 -4.417221 -3.1800241 -1.6309967 10.48598 -7.3079214 3.6803052 2.5740724 2.9195688 8.539314 1.2028625 -2.0879977 -10.190336 -1.0591025 8.163377 -8.143898 9.350807 8.130728 2.4982429 5.1995754 10.333977 -0.2528153 -13.970609 5.0751734 12.105534 3.310226 0.4469793 -3.306188 2.5919216 8.371292 -2.8282256 -0.13682248 2.7931917 7.1738706 11.14167 -4.895307 -4.001142 6.741505 -7.079258 2.0055573 9.028722 -4.500526 -11.534709 1.2525308 -1.5521396 -1.9762421 6.4390273 1.6500208 3.05518 -7.5820394 -3.6617959 -1.3803843 -9.890398 -5.020699 1.9495815 -8.993193 14.282461 3.032134 -3.8515782 -3.5319438 -2.74554 -3.704705 9.763218 -2.9566858 4.19813 -4.630954 3.7223978 0.8246342 -6.9825764 1.197933 10.744427 1.2687255 -5.396858 -0.431072 6.6398015 -0.93874085 -6.0843964 4.1777267 -0.6096884 0.9440276 13.0454035 -1.1997797 0.9909158 -4.144128 -7.381516 -0.70631194 3.1592774 -0.6811112 -1.546253 1.5934992 2.774855 -10.564274 1.0795947 3.0428355 3.3977044 5.907636 2.501249 -3.1854987 7.291745 5.398767 0.82820445 7.2348676 2.760459 3.0785403 8.691071 0.8588159 -2.4690378 -0.42698547 -5.7904334 -2.5861194 4.655279 -10.765447 -9.275701 -6.295062 -8.428577 -1.309265 4.2966805 -3.897776 1.134736 -2.5513136 0.32596892 6.100917 3.264153 -1.3397355 -2.3756933 1.2702036 -0.99659204 2.831007 2.7773407 -1.6822575 1.4241776 -10.469066 -8.079763 0.9103029 -1.929898 -4.406374 6.3906155 3.7871013 -7.1957383 2.9304304 8.490131 6.233744 7.3796835 -0.04521002 -7.9392076 1.7856346 5.7481956 -7.509234 1.115057 -8.173095 -2.056685 -3.2424247 -8.24946 4.8729935 -9.153595 -1.9522576 -3.4355636 -0.68156195 2.7544532 3.631513 2.3960884 -1.8151562 -0.6799135 8.62739 14.123761 -4.9164257 0.25045356 2.0066197 -3.7937598 -3.383962 -11.831053 -7.761455 -6.14833 4.824768 2.6810298 -5.088403 1.274436 -1.8577166 5.4187255 0.029091477 0.97911865 0.21015105 13.282756 -4.489421 2.745935 -7.4514527 2.2473164 0.068651006 2.0228322 6.2227616	Ketanserin is a member of the class of quinazolines that is quinazoline-2,4(1H,3H)-dione which is substituted at position 3 by a 2-[4-(p-fluorobenzoyl)piperidin-1-yl]ethyl group. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist, an antihypertensive agent, a cardiovascular drug and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of quinazolines, a member of piperidines, an organofluorine compound and an aromatic ketone.
5281239	12.14482 9.242087 2.4278498 -10.312298 -14.849638 -11.346718 -9.840281 -0.54647464 -4.485029 17.340544 26.104044 -9.59219 7.8449893 9.67185 9.164415 -9.737307 21.97793 -2.4555302 -23.334417 6.1988535 2.521868 -19.9098 -10.359397 -6.35314 -15.151457 1.0305662 11.634956 27.484518 -3.9563944 -19.596746 -1.6006075 -1.1534132 -6.5027375 10.282004 25.63907 6.375336 1.2423887 6.553606 2.7125413 1.337531 0.08506745 6.808796 12.1931305 -8.87666 -2.9820838 7.3046036 -2.9263241 -1.1704397 -3.1234243 0.00338158 15.743612 -4.4069266 4.935793 6.0871778 2.7707663 9.165091 -7.1546135 9.321122 -0.42528048 -6.2837462 14.6495075 -4.5733953 -5.425435 21.998306 -10.137577 1.154228 8.831339 4.7462196 5.7005343 -11.868883 5.554174 1.0678322 -23.403969 -1.1476234 -1.3187565 -2.8063192 -13.417337 13.307202 8.851691 11.644775 -8.778345 -0.55235666 -3.1105776 21.977535 3.216987 -6.946098 -6.1942344 -11.306932 14.18188 -4.4984584 4.8918314 0.6629354 4.131314 5.664666 -3.5286438 6.905131 4.263174 0.54366577 -9.7618065 -4.4972405 10.767012 -14.041254 -10.084498 -1.7625136 1.0814606 10.629249 -7.8969703 -9.0707655 0.22426072 12.639943 -7.765193 8.362655 -11.005536 -12.886958 7.632847 -8.693555 -6.168205 9.6324 9.59847 19.37312 9.002589 -0.4410377 12.700379 1.9650178 13.62312 -23.840782 15.755861 9.959553 -5.277065 14.9232435 2.5926592 -1.6106474 -20.922043 10.488603 16.035912 -1.1574174 0.3080505 -0.12730938 26.283669 17.998957 -4.33972 -0.81861424 0.7717928 7.8783293 10.85759 -29.829144 -16.86417 11.59605 -7.419262 -7.087511 -11.8968 -0.7966419 -16.047897 7.6938853 12.564966 -6.7247767 -0.5533098 13.756046 18.961416 -9.693487 -15.30651 9.726974 -0.41583073 -6.9385858 -2.1391282 2.7599597 14.603488 18.872044 -18.364447 -3.2370174 1.6153624 21.768265 -0.98827463 7.7717986 -8.729602 -0.6483965 11.602517 14.197359 -3.4854774 -2.5064216 -1.8138478 0.31624818 -18.59077 -0.96643484 1.5511563 1.4639907 -21.564783 5.5908794 -1.4338949 0.42136523 12.892835 14.044325 8.007797 -8.669653 16.255167 8.001621 20.858772 -5.2323256 10.488534 7.718752 7.7425804 7.647804 2.204946 9.774241 -1.613646 -2.2378247 10.944387 -6.971272 11.640075 0.7061826 -0.14766386 4.991417 2.7798247 -10.795544 11.976266 -2.3115714 2.9821434 -6.8311977 5.149816 6.032081 5.6462197 7.0448885 -10.786164 2.2578247 -11.145711 4.4389334 -4.534175 5.411152 3.1501384 14.499606 2.5661895 9.317476 1.1658223 -9.174341 2.374338 -2.615428 -0.937429 -9.6335945 -13.649686 -22.667921 -4.6710124 5.4145665 -4.329623 -3.0292153 -8.356739 3.9527736 -5.0078073 6.0088096 -10.719651 1.8523419 5.3680053 3.458282 -1.7324731 2.054107 1.8408574 0.95685494 8.889476 -0.2974809 -1.7971832 -6.0115495 -6.573856 -7.671954 -11.210641 -3.3927317 -7.1291633 4.2609053 12.57825 3.8727212 11.407443 -8.0603485 -2.6302488 -6.3264713 0.055671744 14.798561 -0.4642594 4.8845363 -2.8664424 12.036895 1.1532702 -4.713791 -21.217768 12.196994 -5.6088743 1.9821198 1.8141172 0.23952043 -8.860863 3.018501 13.743227 12.431657 14.444965 0.24653324 12.937008 4.273829 -7.185386 -14.44432 1.245368 3.1790783 8.493634 8.276005	Fucoxanthin is an epoxycarotenol that is found in brown seaweed and which exhibits anti-cancer, anti-diabetic, anti-oxidative and neuroprotective properties. It has a role as an algal metabolite, a CFTR potentiator, a food antioxidant, a neuroprotective agent, a hypoglycemic agent, an apoptosis inhibitor, a hepatoprotective agent, a marine metabolite and a plant metabolite. It is an epoxycarotenol, an acetate ester, a secondary alcohol, a tertiary alcohol and a member of allenes.
5388936	-6.9751434 11.959741 -12.475979 -0.07841044 -3.4059355 -15.498938 -13.400775 2.9281828 -4.825791 7.7999887 6.555381 -16.130268 -2.9718885 16.319386 -0.26873422 -1.1576395 11.484333 5.3855133 -20.808392 9.844758 -13.045638 -6.8130407 -11.395176 -12.349506 -3.2074602 -0.25980395 -0.26228964 20.139244 -6.3972416 -11.379193 -0.08999038 -8.18033 6.326656 12.418256 9.382554 5.588233 2.3269448 -1.4312123 -6.1830235 -0.044865448 -6.064175 6.854882 5.3709435 -3.7981427 -11.148351 -11.613692 12.559241 -1.9429629 1.5729599 8.456572 14.293464 -2.6737814 8.095301 5.779157 -6.207239 -1.1315416 -5.628801 -5.185318 -11.011954 -2.1950772 2.0517218 -0.20842224 -3.016251 10.265721 -5.1365786 1.0070617 5.956292 10.029635 0.5200237 5.1743135 -3.8374147 6.1077247 -8.648201 -3.8997166 3.319067 -9.174274 -12.770777 22.10028 14.411995 17.458015 0.10202608 -12.683157 3.7555244 13.5281315 -1.3729191 -5.733456 9.257411 -7.5785136 24.721083 -14.594873 -2.8601978 -10.755413 -1.1264987 5.3079205 -10.379638 12.262625 -1.4498438 1.7074552 -9.069641 -3.067494 -5.7869844 -12.423182 -20.620222 -2.5458083 18.76814 2.9525034 0.7732441 -11.749091 -5.349005 14.761185 -8.3972 -11.519375 -12.127288 -6.8522553 22.200064 -10.981051 7.6766896 3.8752015 11.187335 14.195697 1.0255799 -3.5326717 -16.875467 -3.8872993 22.672184 -19.483109 25.1216 11.804315 1.2588537 13.427695 15.061924 -1.743816 -22.207762 14.307799 25.05261 5.7725334 6.9943132 -2.9256568 7.1562414 17.839228 -1.9420553 -6.061663 -0.19369045 14.536161 22.865976 -4.1803246 -6.8673806 14.675897 -14.321087 -1.520828 15.955546 -8.192553 -32.806007 2.7719703 -3.1419017 -7.260169 18.099907 1.9300663 8.736981 -18.964024 -12.571335 2.0264413 -26.346394 -6.053456 4.869567 -13.571972 32.543472 13.775783 -12.730172 -15.778087 -5.143884 3.5474458 20.459152 -3.7043989 0.90657246 -11.721812 6.24589 14.014414 -11.898461 7.710421 8.4534235 0.7901379 -13.447262 -7.50275 12.001043 -9.1619625 -5.7342196 11.259644 1.8328719 1.0988787 17.901524 0.39380512 7.095491 -3.8099475 -11.561924 3.0256388 7.1865845 0.21412507 -0.74451035 3.8527958 4.0636373 -22.891676 6.0492716 14.680916 5.4733887 9.42996 6.93076 -11.000562 6.8143554 7.339712 7.618699 7.32273 7.5642433 3.4854906 11.125289 7.6297746 -0.34901202 -1.33519 -10.057646 -4.510199 12.543208 -26.763187 -12.367523 -5.493167 -19.788857 -7.4250355 7.7647533 -9.859818 -5.0968204 -5.6466875 0.57489234 10.274767 8.111234 -0.08432293 -3.5793335 0.48179936 0.6361506 -0.3261638 2.5170515 -6.091891 -2.3938572 -18.026001 -14.462658 1.1314731 -2.546743 -8.641891 8.3916025 0.827036 -8.615521 -0.36763376 19.681467 16.152098 2.0975907 1.02739 -12.181028 8.674905 13.1170435 -16.36364 -0.9721638 -10.474077 -8.062645 -9.108867 -19.105774 2.9848015 -18.035858 -4.049091 -3.8813708 4.306166 8.68541 13.141411 5.704596 -11.468824 -0.40066436 18.985846 21.67491 -11.344734 3.8981194 5.139861 -7.986778 -10.068818 -27.696396 -12.619291 -13.050349 15.3708725 12.428568 -12.524963 -0.6182282 -0.45561355 17.718952 -0.042992882 1.9112303 -6.504226 24.712446 -5.737503 2.7544506 -17.412775 8.311538 -3.6525102 -3.0643644 12.895328	Virginiamycin S1 is a cyclodepsipeptide that is N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine in which the carboxy group of the 2-phenylglycine moiety has undergone formal intramolecular condensation with the hydroxy group of the N-(3-hydroxypicolinoyl)-L-threonyl to give the corresponding 19-membered ring lactone. It is one of the two major components of the antibacterial drug virginiamycin, produced by Streptomyces virginiae, S. loidensis, S. mitakaensis, S. pristina-spiralis, S. ostreogriseus, and others. It has a role as an antibacterial drug and a bacterial metabolite. It is a cyclodepsipeptide and a macrolide antibiotic.
3810822	1.2920413 2.303471 1.3821759 -5.6436596 3.44866 -4.981191 -2.5776598 6.705406 -4.648929 4.51259 6.5810466 -7.284687 0.46969864 -3.1758099 0.15459278 -6.7608385 -2.4766877 2.709029 -8.104166 0.66976404 -7.659595 -4.6210985 -1.4367847 -11.602638 -0.91242176 6.2933335 2.6965756 5.6145396 -7.3784475 -5.3039722 -1.5908436 -5.114382 -1.3012675 6.8748064 3.5770876 5.502284 -3.8398035 12.529253 -2.565695 6.115528 -3.0377636 -7.6550684 1.3136266 0.3181104 -9.506643 0.5573752 -0.052864373 1.159087 -2.6480396 6.3045187 5.508549 3.9147184 5.879575 5.973988 2.2078278 -4.155218 0.9437151 -0.7420209 -0.23718986 -3.671861 0.17999136 -6.1201224 1.3910204 6.7368555 2.931035 0.24512057 0.345775 -0.7901869 2.4399703 -0.9171741 0.81908846 -2.3580396 -3.3587153 3.9097297 -2.236873 -1.9425446 -1.8527311 4.7658024 2.859814 2.8737829 -4.2683735 -3.870709 -1.9931839 6.0121326 1.8608348 -0.69478095 -0.4304529 3.5154731 9.642198 -3.1237304 2.0349867 5.7801366 1.7163789 1.4509028 0.25417382 -0.15176895 4.1414886 -1.8079447 2.420425 7.1971703 1.0615337 4.900822 -5.199081 1.3795315 -6.008928 3.7613616 0.2978176 -0.7456559 3.2758737 7.6178923 -8.512248 4.207437 -5.3299103 -2.1766174 1.9942846 -0.0019677947 -0.19802612 2.7908561 1.5477912 10.779082 10.075372 2.1459231 -6.844955 -2.6628282 3.3991542 -10.18907 6.868947 5.768503 2.552672 6.265421 10.067611 -6.204664 -2.3512077 4.6378574 4.205661 -2.8047101 5.4118237 0.67218316 11.155172 0.81779563 -5.8192844 0.6269419 1.2358463 4.4375496 10.080784 -10.243589 -5.1449876 9.38488 -5.4319463 0.8867082 3.862585 -2.1682909 -2.145162 0.8095502 -4.185403 1.7119465 5.6393156 6.6078615 10.981033 -0.5065078 -7.6384764 1.2577683 -6.6494746 -4.382758 6.9516153 -1.1803763 4.2967596 6.2966986 -6.1254144 4.580138 4.0361323 6.6331434 -0.23779091 0.5804662 -1.7593462 -0.06452298 11.797304 6.6396956 -10.025146 -11.134869 2.3878844 3.7257977 -4.5032396 2.1693547 6.115502 5.289668 -1.3797892 1.1990209 3.6706948 6.9403186 3.919583 11.453141 -1.4003569 0.87775755 -2.5036595 -0.31098723 2.5304646 5.994975 3.0587542 0.09305248 -6.475878 -4.835227 4.919288 6.008218 0.36425406 -4.5670495 0.7999603 1.395521 0.9209535 3.404874 -4.655004 -0.39500752 3.2997506 -6.2110558 2.3409579 -1.1494238 -6.307112 -3.0521574 3.6590111 -2.369294 -3.031779 5.170573 -5.967753 3.9891007 -12.224223 -0.44594458 -2.5865273 2.3011239 -4.007472 5.192623 -1.8318186 2.9776776 -5.4907637 -2.9949815 1.2608272 0.95635474 8.671457 0.4273047 -2.983092 0.8033744 0.7898753 -2.387053 1.6819581 -1.753436 1.8743289 2.612028 5.6648927 -3.117864 -4.0905266 5.0861907 5.743352 0.6758243 0.5944166 1.1629826 -2.3341084 -3.09059 5.077906 -5.667513 -4.509302 -5.202571 2.8041978 -6.0192394 -0.15035176 -2.0845156 4.090346 -1.5080385 1.1463742 -2.3026567 6.919804 -1.1304531 -3.3630495 -3.235228 2.8478105 5.268834 3.1830266 5.799357 -2.806423 -3.425494 6.000954 -4.02584 -5.5620933 -1.1853168 -3.0287025 -0.84648347 10.583435 0.84991634 2.9514325 0.2322147 7.393361 3.9501534 11.001639 0.4618101 5.659393 0.35396326 2.1865904 -6.8233495 3.7869673 0.7835066 5.8098407 4.8058085	N-tetradecanoyltaurine(1-) is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-tetradecanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-tetradecanoyltaurine.
11097293	-1.5601003 3.3972359 0.99780893 0.9666105 0.69677234 -12.532559 0.8379218 0.17794558 6.430072 2.362184 1.021222 -4.228418 -4.9535494 4.6816287 3.7908688 -2.105547 1.4091041 -3.9098823 -13.748675 6.226871 -4.5090723 -7.5578656 -4.759117 -3.0250788 -4.2499204 0.48354608 0.29155588 3.407547 -1.1754252 -2.4689782 -0.32576478 -0.28390318 1.4018385 5.720714 7.5616574 1.2728908 -3.1594524 5.5300856 0.57404524 -1.0283382 -5.6557884 2.111512 0.16778193 1.9453585 -2.9426162 0.4126697 1.3492789 1.5735812 -1.478716 10.936655 3.1210556 0.19374192 5.944443 1.6849482 5.9160414 1.8408412 -3.909622 4.829583 -1.9952394 -1.8812861 3.3142862 -3.6114306 0.033031985 2.4569323 -4.7674217 0.15458469 2.2368598 2.2957678 -0.06731507 -3.4192102 2.0819416 0.92072475 -2.922138 1.970255 0.23803064 -3.9452045 -8.575211 7.3480554 1.0412275 2.853952 -1.9013716 -4.548947 -2.6534958 1.989503 1.2581145 -1.090621 2.356942 1.9453285 4.0972342 -1.4670043 -0.30950117 -1.1704706 -1.6201947 1.9842881 -0.07680993 -1.641933 6.935763 -0.14491583 -0.3355028 -0.6991446 1.4537077 0.41722625 -7.841885 0.94651437 4.781908 1.8029101 -0.79400194 0.37035954 1.6945243 1.3259313 -6.645933 2.6865187 3.0683064 -2.1325662 6.4821515 -3.5085046 -1.3445128 3.0508559 3.8794515 5.8832307 5.777239 0.9134351 -6.870353 -4.3389425 3.5614011 -8.326501 8.455542 2.839481 -5.772076 4.2888536 0.3975426 1.1616074 -4.4106627 7.460097 9.738191 1.7488486 5.158666 -2.177366 6.432219 6.3263497 -4.3779297 0.23945922 1.789004 0.5850608 12.17467 -1.9815387 -5.3030972 7.530551 -4.9896765 0.42973393 5.9878044 -0.3067649 -2.4369504 -0.022048857 0.021831289 3.7516286 8.627666 3.1195953 8.828543 -1.6208836 -7.5536714 0.94671494 -5.2279177 1.0817158 2.2916276 -1.6917933 13.659611 2.8681273 -5.381542 -1.09879 5.7775087 6.0953918 4.7092814 -1.1649144 -1.5886636 2.1024096 7.406343 6.6248407 -0.90109414 0.10123055 -5.329322 3.596359 -5.561135 0.014552202 1.4690148 -0.13283317 2.3425114 -3.9202409 1.6318367 -0.75176835 4.34568 3.9519987 2.7292259 4.177974 0.45703727 2.2656941 2.5392294 1.2881955 0.00014159083 0.044673786 -1.1713054 -3.0721192 4.4143248 6.4427023 3.458074 1.2076342 -1.3874841 0.16271585 0.6202879 5.142097 0.053614646 -0.775799 -4.4114985 -0.9338033 -1.6302372 3.8534753 -0.52342945 -0.90488476 1.350764 -3.8953426 -2.7029705 -1.2550576 -2.057717 5.025403 -1.2960656 -6.2917037 -4.502519 2.2865553 3.350226 1.8597019 0.8901093 3.290016 1.813771 2.3630881 -1.8913214 0.036633994 6.687099 0.037905805 -7.8947444 -3.36846 -2.4400806 -1.9556115 -1.3452475 0.49999762 3.1188936 1.5792582 2.692143 -4.761106 -1.963954 -1.78819 1.0787162 2.8063161 -2.5357158 3.0315576 1.941347 4.1578794 -0.105813324 -7.2739587 -3.3720431 1.5877653 -2.8631182 -2.8693414 2.285689 0.51750535 0.45999187 -3.3640122 3.6863196 2.3903244 3.0481017 1.3466932 0.47400844 -0.5105464 -0.019384399 2.2286112 8.639433 6.801483 -0.09423795 -3.9935946 4.685573 1.632243 -0.8295295 -2.4627204 0.04218194 1.7644793 6.751879 -5.7828603 -0.8833575 -2.8016877 7.435374 2.7875397 3.7123582 -4.633404 9.615036 -1.267012 1.1994804 -6.569665 -1.3846848 -1.9328494 5.3538795 2.5370462	D-glucopyranose 6-sulfate is a monosaccharide sulfate that is D-glucopyranose carrying a single sulfo substituent at position 6. It derives from a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 6-sulfate(1-).
46878458	0.9339802 1.5528187 1.1367394 -2.877663 -4.17148 -4.922416 0.4421933 1.5837716 -1.3358488 1.4790751 2.2271395 -2.4628077 0.55439734 -2.424318 -2.043495 -2.2836108 -1.5981185 -0.44358855 -2.0936635 1.1511548 -4.033639 -3.866058 -1.9448885 -3.3093605 -2.0114038 0.7766269 2.1382143 2.4104357 -1.5828286 -3.2741606 -2.0449088 -3.8770733 -0.14946838 2.0931911 1.9477426 1.8089159 -0.3353153 1.6419923 0.063121855 6.2829456 -2.1155808 -0.0008148849 0.46178317 -0.14430648 -2.1909044 0.9731526 0.61459136 0.16975327 -2.2601945 0.579864 4.945189 0.42767838 0.8884552 2.5330663 2.808336 0.7223646 1.7114359 -0.85146487 -1.027072 0.032865167 0.39892623 -1.1210752 0.22610578 1.1540625 -2.4644823 2.3477197 2.945067 0.8738168 1.5220386 -0.33158195 1.9094934 3.5774622 -3.9629836 -1.9433374 -2.76662 -1.9982109 -3.0429926 -1.2544799 -0.30311814 2.3331525 -2.4155571 -3.263422 -1.486074 1.0751356 1.8350341 -2.46632 -1.5160085 2.754758 0.32625878 1.5047189 -0.90445757 0.31252778 -1.2156284 2.6090455 -2.3054059 2.3281493 1.6352491 -0.9715729 -2.7606556 -0.86627483 1.8937201 -1.3930472 -2.0225847 -2.2152162 -1.7456961 -1.9467478 -2.0883918 -1.627517 -0.65889215 1.767755 -0.19191015 -2.3810592 -2.357437 0.8680674 1.9333718 0.18160167 1.9758881 0.55297726 1.5335488 1.172946 1.5739439 -1.7445157 -1.2833256 -1.274298 -0.2975015 -1.8011515 4.0681877 4.091683 0.38728267 -0.107612535 3.4222133 -0.10146432 -3.925008 1.7983801 2.1037354 1.1149974 0.48926675 -0.26246762 5.2253513 -0.22579694 -0.1649792 -0.8230056 -1.1096565 3.088326 3.8310094 -4.1195126 0.06254786 1.5700492 1.2162378 0.25816885 -0.81975675 0.015076108 -3.1536367 -1.1620604 2.0890892 -0.24410376 3.4103687 0.538613 1.3268985 -0.36792955 -4.170638 1.5411522 0.1704541 -3.0991766 -0.50201875 -4.563615 3.3880155 1.9724461 -3.267221 0.55464125 -0.84762204 2.4218352 0.6631544 1.0628178 0.22721477 -1.5584238 2.6346529 3.9161818 -0.3041712 -4.587284 3.379207 -0.24563897 -2.903991 1.3311055 0.060698837 -0.9796211 -3.1982355 1.9633625 1.105417 1.9960685 3.4357617 4.047592 1.8910185 -1.0128896 -2.679016 0.0794802 2.8165045 1.313791 -0.27409598 -1.1798702 -3.9354856 -0.39239484 1.2161312 3.6815314 -1.190352 -0.7614533 2.8315687 1.0160967 2.6153903 2.3149862 0.22579603 -1.2769636 -0.3530777 0.19998755 2.7534804 0.0879295 -3.108705 -1.6785959 1.7106186 1.3015641 0.6419919 1.5754781 -2.9398537 1.3739145 -4.4180455 0.07839196 0.21270604 1.3034053 -3.0492284 1.339366 0.74712896 2.532619 -2.7891526 -1.092531 2.211093 -0.44125596 1.9565107 -1.8816814 -0.40443018 -0.05323711 1.7805427 0.82296234 -1.0270567 -0.7369591 1.2683384 -2.6045318 -0.27741975 2.0868077 -1.9239221 -0.48482737 3.3787858 1.6016594 -1.1705735 1.5767835 -1.5346522 0.32358098 2.0028248 -1.1909372 1.6694193 -0.45255074 1.1573989 -2.4165473 0.12814517 -0.85323083 -0.9263121 1.5743225 0.3796496 0.7792367 2.3341618 -2.1608148 -0.43985698 0.45895213 2.636493 3.908271 2.36207 -0.9319048 1.7118703 -0.75450647 -2.4738636 -0.90889853 -2.4436042 0.31440985 -1.3693013 -0.8155321 1.946396 -0.53374225 0.30855167 0.24801314 0.7749932 -0.03869135 6.1977534 0.27819714 2.0556953 -3.07765 -1.2367104 -2.8723269 -1.330441 -0.17533235 3.4098926 1.1596184	2-methyl-3-oxosuccinate(2-) is dianion arising from deprotonation of both carboxylic acid groups of 2-methyl-3-oxosuccinic acid. It is a conjugate base of a 2-methyl-3-oxosuccinic acid.
86289680	5.5733337 15.144391 5.544899 -6.771376 1.6951618 -18.84829 -2.11308 7.807115 2.9591658 5.93009 9.620838 -9.665922 -3.9113772 2.3656669 -0.065768346 -5.962533 2.9564419 1.7595928 -22.213346 6.9599895 -12.3436985 -12.416563 -5.809454 -12.128931 -10.728166 6.499726 1.1575806 11.336606 -6.190234 -9.956958 -0.35246447 -5.8919787 -1.3935282 10.657435 17.463339 5.15147 -3.3353097 17.204596 -0.85225105 6.520535 -11.59824 -4.1591578 -3.652468 -7.5796165 -13.4545145 1.8604388 0.37616184 5.266247 -3.3631747 12.516777 16.637531 1.184613 11.562177 5.8493056 15.50961 -6.767697 0.24475116 0.8460461 -7.6352882 -5.24731 3.0267167 -14.47359 3.498128 15.509585 1.7224545 2.7360237 4.0800867 -0.0028815866 6.6576395 -4.665297 0.34803367 3.9816394 -13.722305 7.4722505 -2.466718 -1.5317698 -14.17559 10.995773 2.2028427 4.261522 -9.000277 -8.610173 -3.5889735 5.2052193 2.7150664 -0.7510737 11.64967 8.165488 16.226671 -7.013106 1.44377 3.7281637 4.529112 0.052483015 -3.6269712 -0.14090136 13.445405 -0.97029394 8.643617 3.0179918 12.031947 5.415047 -12.100715 -2.587504 -6.8268876 2.1248012 1.8637601 -1.786747 4.647273 12.594067 -10.7144985 2.8568838 -6.5651784 -0.6230387 10.442379 -0.5643397 -4.196667 3.2705097 12.530118 9.158986 17.666222 1.8483005 -17.160788 -2.694921 7.0089884 -23.65372 18.051876 17.214651 -2.5833158 13.684367 11.348188 -1.84696 -11.7470045 13.131506 20.27043 1.7162185 9.861265 0.5801503 21.469048 9.062604 -7.2523146 -0.197831 -1.174539 6.266051 23.141468 -18.448904 -5.120517 20.405994 -13.822989 3.5303125 10.412611 4.5862837 -15.286941 0.34009728 -3.1788297 6.867994 17.716785 17.18291 24.15298 -5.119364 -19.192245 4.746821 -12.615544 -7.3731694 9.392842 -5.004423 22.100725 10.742105 -16.136478 6.3641663 12.397147 17.298445 3.069486 -0.2507304 -3.7023559 -1.6209649 20.691656 11.557506 -6.0916724 -11.230053 -3.8353102 3.0584764 -10.632118 0.6587856 5.955634 0.74986064 1.5233828 -1.7380123 5.8261504 5.776493 5.601775 18.950396 2.214365 1.6351283 -2.9171715 2.1809072 5.3301954 6.5018406 -0.47860193 1.4455873 -10.147884 -3.53901 8.160525 13.057613 6.195935 -1.239739 0.6847682 3.1487885 4.6073637 11.287801 -3.62752 -3.0314097 -0.5419544 -7.106402 -4.246868 3.1016722 -6.5058374 -0.39824504 16.08376 -3.783337 -6.081522 1.9810172 -6.856288 10.412833 -17.878206 -5.9871144 -7.8927236 1.6723039 -3.952136 4.512147 2.691636 6.842903 -4.59255 -5.404688 1.3546755 1.1928911 20.170202 -3.2692196 -9.245901 -2.4124904 -0.24358968 -0.9452298 2.5994089 -5.0884395 11.00213 1.3963428 1.3324387 -3.1722226 -1.8007305 3.8094954 7.3464127 0.024977043 -3.3586426 2.1169934 5.7162337 3.6663988 4.4366884 -15.180028 -7.1104307 -0.41692048 0.42370516 -6.767502 2.5983438 -5.6562123 10.395636 -2.338398 1.5228837 -3.182011 10.729421 -5.659107 -3.5031786 0.4241769 6.4456005 -1.030751 12.860143 18.207613 -3.728788 -13.8496895 9.301599 1.9083652 1.26217 -5.9732876 -6.2638254 -2.3610337 13.688249 -1.9335918 1.5796254 -9.309655 8.149396 3.403024 12.08929 0.05544676 15.574486 -4.085614 6.487792 -14.401457 -0.88226295 -0.11235291 8.641479 8.505575	1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-) is a 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3'-phosphate).
68706	-2.2364204 6.397467 -3.2646382 -3.8935833 2.1009474 -6.589216 -9.022468 4.4915752 -4.324007 1.7000794 4.4401493 -6.0689063 1.4437608 7.732825 2.7251153 -2.6702855 2.6546266 1.6764987 -9.774303 5.140109 -5.469042 -0.60370857 -0.2950357 -7.353561 0.9302321 -1.1389663 -1.3975359 6.66854 -2.797094 -5.4789143 -2.4818223 -0.84539527 4.7215104 3.643554 -1.6492764 5.9981513 4.8651133 2.5803027 -0.054090284 0.8154334 -3.6252363 2.0262077 4.032037 -3.509222 -5.237499 -2.752288 8.796672 -5.1016126 -1.4260194 1.4910969 6.6010566 1.6031399 4.7098274 3.7169964 -2.5897882 -0.78528273 -3.815429 -6.6744533 -5.692361 -0.39509797 -0.02239903 -1.0797094 0.020327196 2.3071473 -1.8597662 2.6822152 -1.9549384 0.44473705 -1.4185591 4.4444327 0.8926103 3.435807 -1.0756674 0.26319003 -1.9645253 -0.26481435 -2.8153045 5.3233604 7.0800004 7.7917333 3.2443683 -4.385996 2.9638476 0.37550944 -3.2187252 -1.482415 2.2750247 -0.04637155 8.0900955 -3.001993 -2.5024626 -7.1365128 1.0630661 1.2824919 1.0419228 2.312593 -1.8784024 -0.23861435 -7.781332 0.59509796 -3.1760345 -3.4596238 -6.4305196 -3.397039 3.3740253 0.99011594 0.7480147 -3.5652888 0.9117718 3.2589276 -1.5338544 -4.949236 -4.9782376 -4.328035 5.563982 -4.0550284 5.593401 2.8777294 0.2737153 5.841139 1.3481215 -2.9948814 -5.9171734 -1.3770778 7.327493 -5.0806584 4.7429557 5.5353637 1.6594595 1.3101902 6.886164 0.433113 -8.829357 3.5204387 7.6689215 3.3625445 -2.3350358 -4.6058917 3.1468506 5.069945 -1.1769544 0.7333627 0.051390942 3.7799144 10.627173 -8.781943 -3.0333328 3.2280085 -7.2207355 1.928505 10.698947 -6.3034325 -11.808569 1.8355287 -2.3584342 -0.17086285 4.1092663 1.0796425 1.3681816 -7.409521 -1.6883371 -2.0124707 -6.709606 -2.6035328 4.417907 -5.332731 12.854085 3.769449 -2.8451583 -1.9696441 -0.91465724 -3.2002547 9.477953 -1.2121345 4.6224236 -4.4072723 5.2140474 -1.1546578 -5.3779516 0.07642275 9.902803 -0.74874264 -4.2053165 -1.6903391 5.856203 1.4382086 -8.299946 3.9234884 -2.8337245 0.36150986 10.365294 -2.507043 -1.1355159 -3.5313969 -5.867681 -1.7967706 2.2340004 -1.1789228 -0.5004338 -1.3986765 1.4337068 -10.537509 1.1110425 1.8668685 0.46435517 2.4723184 1.543278 -2.894487 8.149087 3.2758312 -1.0132425 8.854573 3.636498 3.4957345 6.158539 1.6725602 -4.4648213 2.645973 -0.62682706 -3.833119 3.0104373 -10.129525 -7.7830834 -2.054642 -8.502747 1.4020908 6.702626 -4.289686 1.8673095 -3.6115818 2.4593272 9.072159 2.533659 -2.0021453 -2.9189384 0.14360215 -1.300186 1.3243774 0.62942445 0.8557813 0.48478806 -6.966984 -5.5358715 1.6937973 -1.5632579 -4.02266 5.3870435 0.5226947 -6.580944 2.0200958 3.035038 6.5019298 4.771336 -2.7840965 -5.844489 -0.6456666 5.0016594 -3.8127334 0.2892544 -7.9670453 -1.0709538 -2.324101 -6.4722943 4.8412404 -7.8499675 -2.4332922 -2.8011131 0.17816466 -0.07445069 4.640431 2.6602018 -1.4707154 2.196978 9.536385 11.607929 -5.7126746 2.5337653 4.748983 -3.1355593 -1.2380655 -7.4972434 -7.3639336 -4.3319473 6.9004946 2.2528927 -2.341388 5.195383 -1.5369526 4.364748 -1.5331761 3.0971267 1.4743962 6.342126 -4.9461155 2.5149202 -3.560529 1.9538151 3.2854803 1.3977586 4.367151	Lonazolac is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-(4-chlorophenyl)-1-phenylpyrazol-4-yl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antineoplastic agent. It is a monocarboxylic acid, a member of pyrazoles and a member of monochlorobenzenes. It derives from an acetic acid. It is a conjugate acid of a lonazolac(1-).
49791978	0.25928098 0.35926485 1.8276466 -2.284766 -0.51507896 -4.5632086 0.6231938 1.7735585 -1.39832 1.9101808 2.6335988 -3.150765 -0.1719915 -1.7984488 -1.7280169 -1.7574724 -2.7254324 0.33212355 -1.3955932 1.252402 -4.7731457 -2.7266893 -3.8647485 -3.91033 -0.51163924 2.9005716 1.3262235 1.0053328 -0.4447295 -2.1103668 -1.108773 -3.1030207 -0.120559216 2.1672468 2.2498925 0.7543745 -0.7268983 2.5126364 0.18921663 3.8691723 -1.4587971 -3.5635676 -0.955275 0.5049247 -2.3284483 1.373976 -0.22537716 1.4059211 -2.1441736 1.9783297 3.0026631 0.11484634 1.0773841 1.7404069 1.8652894 -0.72360814 1.2856797 -0.25009125 -1.061184 0.14359194 0.1534592 -0.9182844 1.8133497 1.56051 -1.6066221 1.7271008 0.5912817 -0.5194861 0.9237662 -0.46273577 0.49423784 1.8336928 -2.5892713 -0.9474571 -2.2270226 -0.30489302 -1.7720368 -0.665983 -0.84997934 1.8005309 -1.7715578 -2.001213 -0.97572696 1.3588428 1.4531353 -1.8541453 1.307987 3.12536 -0.73124194 2.4612017 -0.39406365 1.6794307 -1.2776073 0.4533757 -2.4364839 0.7378176 -0.014151961 -0.7148554 -0.7623635 0.36110508 1.6125634 1.6953763 -1.3846425 -1.1729007 -1.3091754 -1.1018554 0.60811824 -0.14306346 -0.028877202 1.969914 -0.29381165 -1.2698634 -1.9905667 0.7970258 1.7751272 -0.9695116 1.6422917 -0.10100639 2.1839812 1.4532737 3.035458 -0.3596232 -2.6325974 -0.5486392 -0.6837913 -2.4346323 2.999917 3.2950084 0.4199378 -0.18738744 3.2639961 -0.53595996 -2.3315032 1.4745706 1.4683242 0.1160883 0.67289966 -0.7783167 4.8239827 -1.0280093 -1.4172496 -0.10622159 2.5576067 3.7291577 3.489591 -2.3724353 0.2583383 2.5949078 -1.2898376 1.3606907 -0.4126095 1.6541328 -2.9761584 -0.55489504 0.6465427 0.050934136 3.1991022 1.2853428 1.907875 0.57687896 -2.4325447 0.69720864 -0.61474514 -2.6610417 1.0008774 -3.5018957 2.2046695 0.8692184 -2.2341561 1.8126707 0.17818461 1.8280673 -0.007724017 -1.2036036 0.35874987 -1.281883 4.286103 1.9992393 -1.5184559 -4.704428 3.1370375 0.051997833 -0.9721388 0.6883538 1.8750554 -0.4894536 -1.4133468 0.09288341 1.8416328 2.142796 3.4294546 4.532073 -0.88306314 -1.0352997 -3.8651915 1.437797 0.38629112 1.4727007 1.2129296 0.07091054 -3.1343665 0.06900778 1.9026965 2.271112 -0.3448932 -1.2854111 1.241804 0.51541734 0.6239096 1.8933114 -0.7072816 -0.42865 -0.75392836 -0.37085593 1.553342 0.575898 -2.541401 -0.6530859 1.6199142 -0.1238917 0.53317535 2.3021753 -1.1835216 1.1262605 -4.6613 -1.2365551 -2.2506897 0.22483848 -2.4535246 2.530063 -1.1847818 1.5563872 -2.6903338 -0.94114095 2.4481683 -0.8121228 2.5091512 -0.5164401 -0.21386316 1.0457062 2.623751 -0.016642518 -1.0098659 -1.2567134 1.1508973 -1.5381836 -1.423022 0.64373654 -2.778968 1.6981025 2.7767224 1.8848456 0.42429528 3.0729554 -0.9379703 0.5326781 1.6651411 -4.9991407 1.6372304 0.16069221 0.16540876 -1.7128482 1.1095937 -0.97176427 1.452138 1.2254691 2.728968 0.90227777 3.9500961 -1.03678 -1.6285427 0.8121763 2.6876485 1.7091601 3.0158157 -0.078393035 1.0677192 -0.27487886 -2.2775788 -1.4744649 -0.7436363 -0.61111736 -3.078885 -1.4329898 3.3022718 -0.77919 -0.36977333 0.20702834 1.7798262 -0.25145337 5.2357955 0.06845748 1.7798575 -2.3098888 -1.1926062 -3.403048 -1.2315958 0.1506095 3.7984223 1.493346	Homocysteine zwitterion is an amino acid zwitterion of homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has a role as a human metabolite, an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a tautomer of a homocysteine.
56677382	-3.3315759 7.6537094 -4.588761 -3.7157652 -6.2592373 -10.448415 -9.229566 -2.353218 1.4788988 3.927266 6.934549 -7.5280337 -1.0796283 12.468816 3.481527 -1.7743325 6.604614 -1.2784345 -19.871365 5.125687 -5.462408 -15.650351 -7.1359067 -1.6127074 -8.3199 -0.06648869 -0.29349205 13.062433 0.14867096 -8.354786 1.9794953 -6.151301 -0.11472416 7.5584326 12.2780905 6.07188 -0.50269383 4.1706915 -3.818398 1.1069828 -2.6576688 1.499701 4.7905936 -7.109026 -1.8018994 -7.0919333 1.0921081 -2.1533241 -0.41052723 6.3006077 9.933363 -2.3721032 6.683391 2.3070316 2.5257697 5.013983 -4.618245 2.8743672 -2.0217538 -1.8908393 1.5879933 -5.38379 -3.1066751 10.904495 -2.910203 0.90262645 8.491481 9.829386 0.49956155 -2.9015746 -2.160045 3.9365396 -9.049916 -1.4764345 1.1747687 -2.5746706 -7.896521 13.703778 5.955144 11.647313 -3.236792 0.2913017 3.457067 8.482686 1.0732732 -6.446664 2.459976 -4.977117 14.302388 -6.1679306 -1.9337802 -2.3787897 0.57638484 -0.9074105 -5.936182 6.679573 0.2579407 6.7795906 -4.685915 -1.962904 3.8730915 -9.689028 -9.655952 -1.7494533 8.642521 3.0124125 -1.4892669 -4.3955784 -3.216165 3.6750104 -6.0493073 -3.0064483 -5.131977 -6.3988013 8.930881 -3.3481858 -1.9303305 2.687559 5.2807965 8.603398 3.807725 -0.8296987 -4.9984694 0.28442976 8.280928 -14.358807 13.657126 5.500686 -5.599015 3.794538 6.0669355 0.42312133 -10.219789 4.549402 14.877513 3.135695 1.6693153 -0.710056 8.943775 9.314202 -0.14244111 -0.78210616 -3.984041 3.278827 5.5732617 -8.822176 -5.975977 4.493743 -7.550748 -7.0072165 0.2163283 -2.8262274 -15.651462 7.1078568 2.752469 -5.187185 6.414827 3.1741412 3.3073287 -7.8792 -3.2183788 5.635474 -0.87089324 -4.9001737 1.4426806 -0.19025226 14.489341 6.5589423 -9.080354 -4.8169584 -1.1343842 10.159004 3.5754168 -0.89427257 -5.2660546 -5.31517 4.3516326 3.8641336 -2.5372922 -0.47995216 -2.770031 1.0310111 -12.410021 -4.310347 2.6053805 -1.7692754 -11.372635 5.902414 2.8017387 1.091178 6.623682 4.0380583 1.0082072 -2.7330709 5.039934 -2.669334 10.285752 -2.4764907 2.1246505 2.3911095 2.3557053 -3.1675777 0.60077274 8.80698 2.4256196 2.906156 4.1748056 -5.9245067 7.0055547 0.3640903 2.4818528 2.4639251 2.0943003 -6.0849266 2.1539662 2.699386 0.9338039 0.6459281 -2.4419384 0.05578468 1.3601316 -7.9887238 -2.3258839 1.4741888 -5.342286 -3.1346536 -0.2643121 -1.7678444 1.9434211 1.4916701 3.135312 5.2968817 6.6302767 -3.8293178 2.9899814 -3.0906148 -0.021824729 -1.5450544 -6.0091786 -7.4982467 -6.64792 -2.0957441 -5.5003133 1.7550932 1.0243124 -2.8155484 -0.5204983 -0.55493075 -6.888386 -6.709628 6.56817 2.0721521 -2.9690332 4.228978 -0.50248086 0.21717048 5.48321 0.592873 0.8611883 0.14894216 -4.120901 -3.5381997 -5.89616 1.8217952 -4.5316715 0.48530102 4.7980566 1.7710891 3.5090435 -0.27912408 3.7173033 -7.5586305 -2.9716265 6.8382525 7.3461075 0.13469023 3.0371614 9.777842 -0.02784044 -2.747654 -14.549341 -0.3600852 0.22627164 12.531644 4.160834 -2.1928594 -9.187867 1.7438208 9.379281 3.6366193 2.195501 1.435435 11.160312 -2.6310575 -2.5881283 -10.154069 3.7922118 -0.6423341 -1.2508234 6.4266253	Chaetoviridin D is an organic heterotetracyclic compound with formula C23H27ClO7 isolated from Chaetomium globosum. It is a diastereoisomer of chaetomugilin A (which has a significantly different optical rotation). It has a role as a Chaetomium metabolite. It is an enone, a lactol, a delta-lactone, an organochlorine compound and an organic heterotetracyclic compound.
86289877	0.027625002 6.5537386 3.033702 -4.037572 -0.89387476 -15.904332 -0.49768937 2.2420099 6.931277 4.099351 0.8157425 -7.254115 -7.121878 6.2433395 2.1379669 -1.4442737 4.457723 -3.9204261 -22.525291 8.335109 -7.4499006 -13.58706 -7.602653 -8.038661 -8.795998 4.245351 1.4111537 10.19689 -0.6799556 -6.1241364 2.6039522 -3.57756 1.233028 9.402425 17.402382 1.9360791 -5.7676945 12.064455 -1.1700006 2.4348648 -9.921808 -0.3137874 -0.58411026 -0.7901559 -6.4556065 -1.3474027 -0.76214707 5.570884 0.26200595 17.766891 8.005681 -2.610835 8.909864 0.99342746 12.143162 -1.7112736 -1.4288062 6.406295 -2.4342573 -1.7880163 0.8946152 -9.424436 1.3794566 10.691804 -3.157968 -0.51172423 3.1359298 3.6249306 1.7108256 -7.820423 -0.32575625 5.1130652 -10.395409 6.177047 -0.42745036 -4.7336454 -13.305351 12.032732 -0.06011176 4.4886785 -10.842102 -5.5412965 -3.3403604 5.172837 4.9452133 -3.631448 7.5903583 2.224711 11.2585335 -5.7582817 -0.63030785 1.2551191 2.0424721 1.4474064 -1.4115759 -2.71902 6.096727 2.2292545 2.3208776 -1.353021 8.43845 -0.05057262 -11.073583 -1.7896725 3.7332232 5.9341574 -1.8786845 -0.16702776 0.93757427 7.204463 -7.8458114 4.037404 0.7552464 -1.6560133 11.057595 -7.5708528 -2.9691248 5.6359835 9.71021 8.430641 10.634089 3.1412547 -10.689029 -2.8184273 4.4218206 -20.558643 15.127557 9.968861 -10.377803 7.377156 4.8584194 -0.026929155 -12.067005 12.735007 18.498047 2.3199008 5.6314073 0.31208655 15.704535 10.5500555 -8.872986 0.54018813 1.1424739 4.59211 19.092728 -10.647127 -8.494891 15.742173 -13.123744 2.5727563 7.827665 3.100288 -11.200889 3.7765362 -2.253191 5.4705615 15.755673 11.37405 19.150158 -5.349091 -18.106218 1.7866846 -8.109683 -4.496297 4.0191026 -1.7613521 22.661108 10.886646 -9.530313 2.291987 6.9943504 12.4164505 3.6006427 -0.1811082 -3.4570065 -0.7507043 14.206398 11.343694 -7.4776907 -6.0930743 -5.218591 1.1607091 -9.8802 1.5694394 4.3723893 -0.95052546 0.7370359 -5.5541058 3.7413957 3.7287807 6.8808537 10.430031 0.9847813 2.3293018 0.63946325 5.2481837 2.4178548 4.2098894 3.786068 3.3704557 -1.9472122 0.25548667 6.6307693 11.645298 4.9682555 -2.9023674 -1.1119523 0.25829643 0.2690105 6.545864 1.3825352 -2.8467534 -5.9022813 -6.6686773 -4.084141 5.9009 -3.0593963 -0.44796294 6.156613 -5.324565 -2.936193 0.67065376 -3.0398822 8.5890665 -9.998701 -5.64494 -9.88127 2.8729327 0.6331163 5.31453 2.576018 2.361797 -0.4818102 -0.4676888 -1.2815422 1.2902073 13.806174 0.15386994 -10.790705 -4.8566604 -4.6424894 -2.022959 -0.54762894 -1.0874566 7.7463293 3.2192018 0.9412046 -4.9385533 -3.8794212 -0.93370646 6.209125 2.048767 -5.857134 4.2902794 5.823754 5.488992 3.345173 -12.801792 -6.380807 2.5501668 -5.6932354 -5.479408 1.286271 -1.3251965 3.824767 -2.1003335 5.596712 -0.655825 9.371439 -2.0045264 -1.6883612 -1.8639631 1.3472282 0.8432533 12.173644 13.648254 -1.853447 -7.122366 5.791798 1.6935505 -2.7838233 -3.2736883 0.57573867 0.0007799491 8.689487 -5.400574 -5.088754 -5.128601 11.478728 4.4255114 5.4909744 -3.9453788 16.40189 -2.8014827 2.3707483 -15.544933 0.79740286 -3.2726517 6.317628 5.5468445	Glas#16 is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#16 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#16.
25670	3.7474344 3.0860918 1.7311245 -0.21703659 -0.18961704 0.5220697 -0.40868232 0.8707448 -1.8987913 4.728315 7.8237157 -3.7093978 4.3954864 4.346498 1.2105604 -2.7096028 4.8364277 -0.24392697 -6.8982253 4.761563 -2.8759818 -0.84800696 -2.5366998 -4.787845 -5.311205 0.03790224 0.38583615 6.6315007 -4.1340284 -4.2105412 -0.87576425 0.65772223 -1.6541308 7.2070065 5.218181 2.0214672 0.53663707 3.9295871 0.5906142 0.015065804 -0.32860065 0.70729756 -0.60527754 -1.8420444 -3.7287033 -1.0517514 4.565006 -2.6914225 -0.9741776 0.92155164 5.992827 -1.2618227 1.845672 2.6429603 3.8779693 -0.5840025 0.9487419 -2.903833 -2.0917475 -1.9144187 0.34036645 -5.631065 2.5046492 9.711141 0.66371095 -0.32008755 0.1813206 -0.5873984 0.5241179 1.499546 -2.2881808 0.5791838 -4.8811913 3.233129 0.7155327 2.7437603 -4.257165 1.3598247 0.8995048 0.91655767 -1.5890836 2.5931113 0.922615 3.722035 -1.3033869 -1.1539582 2.633294 0.8131297 5.9426203 -2.596928 -1.7108408 1.5956028 3.059368 2.3339744 -1.0295308 1.7764608 4.698777 0.30754626 5.1554923 2.1605477 1.1813475 3.3816905 1.1975995 2.1127002 -3.6061597 0.27362368 1.5159345 -1.0534307 -0.25260416 8.956474 -4.1363935 -2.8117368 -6.303818 -1.9440393 -2.8823872 2.1198192 -1.685485 0.09711683 1.9422754 1.5157979 2.0510206 0.020554498 -1.9811993 -0.9724118 2.1500204 -6.1524124 7.2759833 2.6637812 1.9579291 7.620069 5.0675797 -2.4498098 -4.188058 5.0765567 2.0546405 -0.50513977 1.1201098 4.1910877 4.4828777 3.53965 -2.8099375 0.6883507 -0.39843655 1.318871 6.4288397 -5.2191277 -1.938111 5.9047136 -3.6282012 3.3100266 0.28470248 -0.28500915 -5.7857385 2.4140258 -1.4239435 1.1366105 -1.9931822 5.4634156 5.3752437 -3.035499 -4.193786 0.010846637 -6.2781873 -1.1987277 0.83008915 -0.43783018 6.3287406 6.3474464 -4.879554 0.37629515 3.3055964 4.3259287 0.46627894 1.370404 -0.11156544 -2.5619714 8.406492 3.8929524 -1.2156104 -0.6999972 2.0694222 0.51291484 0.067549646 0.019556165 2.1738942 0.64537936 -1.8152082 -0.5778653 0.5799149 -0.030544678 1.4066052 3.1936183 -0.19475448 -3.3311214 2.7678344 1.8363677 -0.92380464 -2.4431965 1.3546807 1.1321456 -1.6652939 -2.1086183 1.782942 2.434307 -0.82370985 0.99438834 -1.0603657 -1.5463367 2.2019224 1.7653067 -0.50175524 0.5332737 1.528493 0.66127443 0.60909426 4.8691993 -2.772634 3.7549493 4.1435056 1.676962 -0.6462391 -1.6098422 -0.96279633 0.662768 -7.624729 -0.4030651 -0.9668689 -1.1529816 1.4252158 -0.75259715 4.3677807 4.415551 -0.9745986 -3.0596611 0.10956577 2.375763 2.849984 -0.60463715 0.5542951 -1.1984313 2.7127068 0.8821018 4.6876783 -2.7258046 -0.2043018 0.09622014 3.3602672 -2.9100983 -1.9331889 1.2995367 0.6797875 2.4747188 4.8331556 -2.1279817 -0.44388783 0.24147037 -0.08766907 -3.7683854 -1.3741989 -0.22920267 1.1508014 1.5870032 -6.109039 -4.139034 3.1962786 -0.6292803 3.559997 0.16708004 4.689317 0.49130148 1.2445482 -2.177434 4.8324804 0.5398803 4.901514 -1.6638787 -0.07615493 -1.1710327 2.9306407 -2.27262 -0.8514908 -3.6758041 -7.16298 1.7904229 3.7348332 1.0901259 1.3570366 -2.5072727 1.7664467 1.635905 4.7361617 1.8575714 4.103143 -3.092844 2.9516141 -3.9449778 -2.121928 5.157183 0.2347943 0.6946678	Terbufos is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.
12029799	0.6398592 1.8387623 -1.077088 -0.2863302 -0.9579228 0.013331775 -1.0803319 0.5240629 -0.60871977 1.7643982 0.74992496 -0.54103196 0.8534012 0.85989815 1.0760156 -0.49830174 0.27126843 -0.18904325 -1.0282711 1.2231923 -1.7162515 -0.66884995 -1.597492 -0.6690319 -1.9266458 0.83994627 -0.8072698 0.89764655 0.13811186 -1.3915187 -0.30435038 0.528803 0.86017215 1.6014354 1.5600384 -0.03198736 0.9133963 0.18888932 0.84999365 -0.45742863 -1.138678 0.23530583 1.4383897 0.06350247 -0.57018006 -0.6157084 1.6837608 -1.4781264 -1.2956727 -0.06699704 1.8312356 -1.0931805 0.747908 0.094437994 0.88325536 1.1034784 -0.10387573 -0.5498474 -1.0930798 0.08680688 0.75466096 -0.74368596 -0.1646589 1.4397161 -1.016166 0.04288107 -0.6349736 0.5337148 -0.50819707 0.33595628 -0.9512898 1.428716 -1.1286061 -1.1204135 -0.08531714 0.24047847 -0.4016505 0.8114646 0.5264509 0.8558166 -0.13814004 -0.36687818 1.7890309 1.4027767 -0.19323903 -0.6406119 0.5301644 -0.991195 1.3696793 -1.4367391 -0.6364959 -1.5618126 -0.07645654 -0.1522105 -0.39963946 0.4340849 -0.1430927 -0.7746346 -0.8854522 -0.40717292 -0.019227706 -1.1185786 -0.46416414 -0.42647278 1.7754556 -0.32366103 0.026999794 -0.7579267 -0.95089227 1.9669217 -0.12509 -0.17716037 -0.42837983 -0.4176435 1.0530881 -0.27795953 1.1300693 -0.046801217 1.3811547 0.9730012 -0.4104091 -0.5209211 -1.578781 0.011511434 1.0757014 -1.2249702 1.9585655 0.30091107 0.48755205 0.82878155 1.2307539 0.12710191 -1.8815964 0.21304956 1.8286631 0.3190895 0.8993973 -0.29815662 1.0653 0.83506143 0.32906318 0.6023805 -0.17522576 1.2847393 0.61950237 -0.8813692 -1.3683121 1.1549832 -1.0822273 0.7208551 0.69845843 -0.5655033 -1.4794755 0.2018506 -0.7102767 -0.5401614 0.6221604 0.8631712 -0.18529682 -1.822671 0.27373233 -0.4488146 -1.640918 0.7330307 -0.26451817 -1.6094528 1.8469371 0.5191969 -0.09244549 -0.041424766 -0.79629934 -1.5899106 1.1661724 0.2329171 0.8975909 -0.7062349 -0.6490738 -0.13127582 0.34955657 0.9009567 0.7419982 -0.0016011819 -0.08886629 -0.5861148 1.0574224 -0.16377303 -1.4570546 0.9879351 -0.34107184 -0.0225648 2.5438461 0.25918642 -0.25243896 -1.1644335 0.033761688 -0.12635764 0.4027534 -0.4036528 0.8948585 0.13535887 1.2767558 -1.2914011 0.7255994 1.306386 -0.06234976 0.85764265 0.41887963 -0.8542977 0.99659836 1.6970227 0.49623328 1.8702677 1.7615893 0.96213603 2.0368433 1.3521944 -0.72759557 0.94500226 -0.15560836 0.44506094 1.7774005 -3.7984056 -0.5236353 -0.53519624 -1.7470889 -0.5275886 0.6826949 -0.9865633 0.60785824 -0.29316357 -0.30873024 1.7007931 1.2635643 -0.9270239 0.7306709 0.77001756 -0.23392639 0.49919733 1.4939215 -0.40745407 0.13101366 -1.9164133 -1.5934509 0.6961498 -1.6961383 -1.2775033 0.98136014 -0.008980054 -1.4177555 -1.5320337 1.1913738 0.54872257 1.7986703 0.5660141 0.03374609 1.3569013 1.0160484 -1.0944791 0.18280724 -1.4028698 -1.6117983 0.46823722 -2.4301305 0.805777 -1.8048726 -1.1144177 -0.48174816 -0.5239126 0.73444414 0.73206764 -1.0924592 0.70552033 0.12238386 1.0528816 1.793156 -2.6978934 0.8421227 0.45993966 -1.0017073 -1.4517736 -0.25736302 -1.0372397 -0.048513666 1.325399 0.8236191 -1.6376969 -1.0987986 0.2702248 -0.26294497 -0.3542094 0.40876135 -0.35739914 0.9294753 -0.28975284 0.01582332 -1.2163886 1.2510562 0.1475096 -0.6576443 0.09551048	4H-pyrazole is a pyrazole. It is a conjugate acid of a 4H-pyrazol-4-ide. It is a tautomer of a 3H-pyrazole and a 1H-pyrazole.
71581016	10.274533 21.77782 7.9141946 -13.120168 7.992624 -25.637184 -6.4991245 20.1358 0.39538455 16.456228 21.114344 -18.890589 0.054085895 4.902173 4.438653 -14.201006 4.328791 4.9220057 -36.53321 10.014388 -24.008085 -19.5312 -17.536684 -26.283705 -18.375587 14.380284 4.4645104 23.85304 -12.829058 -18.711205 -0.44391572 -6.4593854 1.547988 19.341497 24.661226 12.632385 -0.2093361 29.651598 -2.2547212 10.84186 -14.387516 -9.279794 -4.113511 -9.466397 -24.689194 1.8950202 6.0123253 2.0398707 -4.92374 11.465747 27.521465 2.17498 18.829508 14.878922 21.344902 -12.350464 3.6434698 -3.3878393 -8.067684 -14.319212 4.5473223 -20.2313 8.386493 22.89917 3.2855067 -0.42206913 6.5416784 0.057941824 8.258224 -1.6397599 0.71955264 4.7123346 -22.116209 11.64286 -3.4615788 3.2381966 -18.22177 12.003573 7.6435857 6.129586 -13.525123 -11.59302 -0.46011394 13.374493 3.786847 -2.1913724 14.680046 10.341078 24.84882 -13.938053 -1.644396 5.3137774 12.161 0.915177 -7.528114 -1.0707544 15.670685 -1.5589937 10.344893 10.153343 13.621317 12.48429 -14.276602 -1.4149873 -10.639838 2.129452 2.7621799 -1.0635785 12.062334 28.34778 -21.850084 0.86393106 -18.796446 -4.1068754 15.491291 0.08749761 -4.7726636 3.0954132 19.037844 20.799154 29.550097 -0.046196282 -28.10431 -0.61473936 15.323739 -36.108353 32.774296 24.439516 -1.2354515 26.01525 22.262669 -7.4658833 -19.243212 20.402758 29.057894 -1.0302516 12.361553 1.8121387 35.843555 14.519803 -6.0842385 -4.7611732 4.9764724 20.028128 34.36052 -34.34088 -8.566742 34.588375 -28.91291 3.1306052 16.290007 0.9589747 -27.691305 3.7556436 -9.85439 7.7003007 20.898167 28.182976 33.933987 -10.730207 -21.34115 5.513951 -24.197046 -16.63382 16.21837 -10.253631 28.87424 19.979666 -21.466793 5.4718385 10.184134 18.703568 9.064493 -6.009025 -0.39611703 -7.1734195 33.45149 12.688115 -9.166104 -15.899803 2.5917268 1.3195604 -10.014488 -2.4408813 17.45614 4.4009595 -4.8134756 -2.9315095 8.039703 7.438427 15.149823 23.400337 -0.79544353 -3.611277 -7.7891397 6.279768 3.3792598 2.3813457 2.0377302 0.13225669 -14.343454 -11.073476 13.687008 19.045843 4.2537837 -3.2678113 3.3662617 -3.261516 13.375232 12.594634 -2.1376898 2.8272765 5.148021 -5.3593755 0.03504625 8.096615 -9.25814 4.9306836 20.098886 -3.6834385 -5.495884 -2.2756417 -13.4072 10.63182 -31.58021 -8.021445 -8.262766 -1.1005116 -4.4687257 4.4126816 -1.4090483 14.123694 -9.631092 -10.293089 2.4107807 2.163333 27.700108 -5.1031857 -5.1358 -4.1517825 5.994403 -3.2104962 1.483755 -9.206427 14.447634 2.991078 5.3452806 -7.9014454 -6.757066 7.196629 18.845566 6.029584 4.94541 1.8556778 -0.7728304 5.068554 10.563075 -24.984158 -11.403703 -8.737436 0.76334625 -12.599324 -3.8448532 -7.0549073 11.4563055 -3.868278 6.4115415 -2.2995512 16.474543 -8.6229515 -5.303278 2.773092 15.071741 1.5547417 20.761461 15.001055 -3.7287183 -15.819403 7.372119 -1.0489701 -2.4412987 -7.028814 -12.1969185 -1.9488486 20.489355 -3.7423716 0.92270166 -9.015872 13.2309265 1.3980029 22.911585 3.214261 18.46644 -5.717866 7.804745 -20.792486 2.2759867 9.126071 8.733245 11.454371	Erucoyl-CoA(4-) is a monounsaturated fatty acyl-CoA(4-) resulting from the deprotonation of the phosphate and diphosphate OH groups of erucoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an erucoyl-CoA.
94060	-0.5176548 1.5818378 -0.1962016 -3.779878 -3.7467854 -2.2886386 -1.3908557 0.4962237 -2.2946496 4.5548453 2.7905507 -2.6209075 1.0640581 2.3016453 1.0565414 -1.0589654 1.9615762 -1.9774873 -5.062284 -0.6881336 -1.0812769 -3.1844559 -3.1077924 -3.8980749 -2.518848 -1.2073255 2.0792649 6.2493505 -0.39136067 -1.4194963 -0.12739708 -1.357726 -1.2936138 -0.105576396 3.8789525 2.0493147 -0.9006071 2.3973966 0.6629489 0.21640074 2.1799822 -0.5976081 0.038935594 -2.2432864 -1.5470538 -0.5162033 -0.23924208 0.83056796 0.15350169 4.23851 3.3066335 -1.069977 2.6103115 2.8047836 2.9689624 -0.043888085 -0.1965844 0.47055414 -0.26353124 -2.7096355 0.80865264 -2.57789 1.3587016 4.8995824 -2.3219094 2.4896793 2.5111394 -1.5375108 2.4252384 0.37512976 1.8550769 2.9434662 -4.180874 0.08958013 -1.0090787 0.008930698 -4.1377316 2.1804018 1.3680673 -0.94540423 -4.226654 0.3177085 -0.921449 2.5413952 2.898557 -1.3186667 1.8316954 -1.0580667 3.819533 0.50052476 -0.48384348 0.5903019 1.9485002 1.3069605 -0.38740855 1.0710052 1.6549317 0.22728619 0.20265451 -0.9984544 3.3255324 -1.3298354 -3.467387 -2.3944366 -1.9322995 0.5134525 -2.4097934 1.3965051 1.9722364 1.3259908 -1.2327127 -1.3844441 -4.3012867 -0.8515432 -0.32091072 -2.484677 -1.3836381 2.3517437 2.511195 4.0489717 1.783357 1.6009185 1.9818377 0.93964934 0.382662 -4.5645022 3.0415297 4.222738 -1.5760009 1.8501929 2.552303 0.46347457 -5.5438557 3.0936503 3.98522 -0.45445192 -1.4332613 1.6481445 8.753196 2.045096 -4.05206 -1.1420819 -0.7789123 4.4035497 4.13948 -9.28452 -0.015853435 1.3276993 -5.2412186 1.5924174 -2.5713806 -0.3638019 -6.7407365 3.739763 3.4169602 -0.84778166 2.114406 5.456515 5.2914114 -2.1681607 -4.574542 1.9727643 0.27177253 -5.3315024 -0.6216354 -0.013814412 1.7961714 3.2352257 -2.3684587 1.9125919 0.23586383 4.9265957 0.0010019764 1.0994263 -2.3607173 -1.3227369 6.360839 5.387136 -2.0029063 -3.2539077 1.0366876 -0.100161545 -3.527854 -0.10612167 3.6455755 0.17061561 -3.7736478 0.2549899 1.8110054 1.1829523 2.1803408 5.0431805 1.3754641 -1.8277942 0.50147575 0.69053173 3.784694 0.708904 1.4665631 1.8948249 0.09756006 -0.34139138 2.032657 2.1883013 -0.28291774 -1.668265 0.9748091 -2.303368 1.6565487 0.5775999 -0.7528976 1.3019812 -0.3585817 -2.9819114 1.0344638 0.9744286 0.4519195 -0.54463565 3.677859 -0.39269483 -0.09256183 4.444522 -1.7516137 2.9450645 -5.227144 2.3983994 -2.158208 2.5450392 -1.8721386 2.8389072 0.80814123 0.91027695 -0.6113787 -3.1918297 2.6834366 0.13764721 0.7773823 -1.5258418 -3.3501427 -3.6038926 0.3036531 1.8050243 1.5348325 -2.9841435 0.50552034 1.2962915 -1.8228626 -0.652742 -1.999825 1.803094 1.0221947 1.8834391 -0.007910054 1.1367034 1.2096473 -2.0961187 1.854122 -2.3090384 -0.25605747 0.32153314 -1.2542872 -3.6001315 -0.7531607 -1.7954893 -1.3043027 3.256992 2.520654 1.617888 2.333822 -1.4084992 -3.0195665 -0.79575413 -0.3094384 1.9688758 1.4885114 0.6995141 -0.93986386 1.021497 1.821375 -0.80974823 -6.3418565 3.5685923 -2.575147 0.19395252 2.1637151 -1.9363093 -1.1255006 0.09099074 4.2826657 2.266605 4.1527915 0.74755466 3.2961266 -0.54074407 -1.4133842 -4.5399103 0.038098678 1.0075355 1.5626849 1.9220669	Lavandulol is a monoterpenoid alcohol that is hepta-1-5-diene which is substituted at positions 2 and 6 by methyl groups and at position 3 by a hydroxymethyl group. It is commonly found in lavender oil. It has a role as a fragrance, a pheromone and a plant metabolite. It is a monoterpenoid and a primary alcohol.
10726	-1.5003664 4.2255764 0.03708192 -2.6511385 -0.7476947 -5.235596 -3.0381513 1.1191541 -3.2605388 1.4548669 2.7284591 -2.976547 -0.44214743 1.3166814 0.866395 -0.50300324 0.22380552 0.09514615 -4.8593035 3.2208943 -2.9757879 -1.1941516 -0.43283984 -3.7046804 -0.31100073 -0.5486183 -0.30766588 2.3960607 -0.7678483 -3.35468 -0.9382625 -2.1960719 0.44722307 1.5088644 0.5966403 2.955828 0.5970661 2.4403553 -0.4500109 1.8831226 -2.9512038 1.6694219 1.5997214 -1.0029306 -2.7179718 -1.0643591 2.58509 0.31854883 -1.540408 2.7708287 3.727614 1.0428964 0.5978034 0.27988207 -0.6450765 -0.8285076 -0.45197698 -0.7381855 -2.0688384 -0.257563 -0.84276146 -1.1110985 1.3080833 2.8029094 -1.4795233 2.3396776 0.1093923 -0.22017331 -0.4512059 1.1252334 -0.43466017 3.7157986 -1.3816845 0.41759586 -1.5407131 -0.9827316 -2.1168315 3.3252943 0.7482606 3.4686608 -0.3364566 -1.8172606 0.744732 1.222899 -0.6158353 -2.3159456 1.5926607 -0.031909972 4.7394753 0.5095474 -0.044918705 -3.8913624 -0.73774403 2.0707471 0.36578923 1.6076809 -0.8008348 0.025268935 -4.385677 -0.66713595 -0.3242483 -0.71597797 -2.9616785 -2.6484098 0.8711813 0.037049964 -1.4647439 -0.62473685 0.14388075 0.38033333 -0.6256268 -3.5642295 -2.4888985 -1.5367608 2.851419 -2.465108 1.5211666 2.1851952 0.19489199 2.5420823 -0.08922156 0.580648 -3.7834435 -1.0632696 3.261893 -3.0063663 2.560275 4.3777337 -0.07960333 -0.6213811 2.956991 1.2700307 -4.178753 1.9445313 3.481586 1.4156005 -2.0633252 -2.630702 2.830105 0.58491886 -2.2984922 0.64846677 0.8090357 2.3876104 7.6922894 -4.403695 -0.98063135 1.8632406 -2.5281317 1.9830472 4.4159966 -3.1450317 -6.1480675 1.3127272 0.32268766 0.7906117 3.1177483 0.7472959 2.108665 -3.5590403 -1.903077 -0.70412576 -1.6637325 -2.032535 0.83942515 -1.6479149 7.5456996 1.6473813 -1.9579583 -0.64806384 -0.32429644 -0.26042536 3.319365 0.20082316 0.9913 -1.815421 4.759121 1.7888386 -4.780659 -2.5111883 3.5953605 -1.0523609 -3.9847822 0.78410995 2.4369223 1.4182318 -2.9463713 1.2541395 -0.0044444203 0.47184753 4.4066052 0.47149506 0.11266005 -2.1842365 -2.6092448 -0.71094245 3.035194 1.3145015 -0.36778504 -0.46263647 -0.6262905 -3.5880098 1.4830256 2.8692956 1.2691897 -0.5616598 1.1243863 -0.9304537 3.1572034 2.6130838 0.65655357 2.592988 -0.12716703 0.5854117 2.250501 0.7178567 -3.3092444 1.2155981 1.9401556 -2.2069805 0.72260064 -2.2360575 -2.7233167 0.13024317 -5.535797 0.20889336 1.2750218 1.2218953 -1.0727005 0.4290296 1.840105 4.5240946 -0.0066575333 -0.5246681 -0.8226133 -0.24159747 -0.6958994 0.5864967 -1.4999648 -0.9153862 -0.30425668 -2.1574564 -1.3451829 0.031280514 0.5002649 -2.0428917 0.026913553 -0.6711093 -3.3156881 1.2863488 2.0966678 3.8002944 0.6693544 -0.56793535 -1.4451883 -0.5068344 2.3429177 -2.6595013 0.06134496 -1.3041888 -1.4818918 -2.0391674 -1.3830011 0.6879893 -2.1191752 -1.1115305 -0.16762996 0.1595481 1.4010077 0.22645843 0.6720271 -0.6958786 0.22395203 3.7411697 6.115667 -0.23293477 0.40221086 0.44017705 -0.6376731 -0.7726356 -3.8198721 -3.2997637 -1.5538144 2.709031 2.948271 -1.4305696 2.3023124 -0.2996511 2.822976 -0.14168772 2.7655149 -0.5111424 4.1519237 -2.4762115 0.4171627 -3.6875885 -0.2091111 -0.46049815 1.857026 2.6277711	Tropic acid is a 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group. It has a role as a human xenobiotic metabolite. It derives from a propionic acid and a hydratropic acid. It is a conjugate acid of a tropate.
3082004	7.017111 21.504635 4.8518577 -9.660123 8.8776245 -25.869804 -3.65176 18.461966 2.572509 14.315454 16.883509 -18.474537 -0.55793923 6.4117827 4.359164 -10.241766 6.029338 2.6767828 -37.00349 12.958488 -22.076534 -18.969067 -18.27488 -23.470078 -16.745604 11.8776865 4.0448422 21.30052 -10.3890705 -16.12076 0.7411053 -2.53225 3.6714494 18.75018 21.822435 10.559053 0.34466165 27.099606 -0.9955328 7.326392 -13.873139 -4.7599707 -5.196832 -8.871052 -24.713064 -0.6480039 5.3142943 2.2567122 -2.1740143 13.661518 23.373009 1.7584605 15.029189 14.397542 20.54391 -9.697626 3.7303286 -2.0050268 -7.3545527 -14.617107 3.0260704 -18.57168 11.842966 23.844841 -0.66313237 -0.96121633 4.2544913 0.82328856 6.904516 2.935635 -0.06535445 5.647031 -22.738121 13.08911 -1.4415936 2.949835 -17.237423 12.41967 5.778784 6.476385 -12.134144 -10.408855 -0.41396767 13.076687 3.0264103 -2.4670491 14.50489 8.035099 22.720476 -13.900981 -2.6265917 2.9090247 10.899615 2.8347023 -5.0840836 -1.6459002 15.213095 -2.8221495 9.7663965 8.322287 13.18555 12.104052 -14.399036 -1.6267365 -6.4752016 1.445021 3.3126452 1.3794653 9.706241 27.067026 -19.91863 0.4423083 -15.976095 -3.5678325 14.219113 -3.6092272 -3.2052798 4.0539513 16.437853 18.873047 23.605652 1.6222478 -29.76183 -0.8289663 12.9439125 -29.246231 31.426712 20.065184 -2.3770463 23.763124 19.712053 -3.7761633 -19.45584 21.475948 30.212233 -1.2472447 11.161384 2.5301197 34.043053 15.394875 -5.8847585 -4.268435 4.892675 19.088202 33.317818 -30.91892 -10.569986 32.35292 -28.535961 5.292084 18.47402 0.18555912 -26.755175 6.0722327 -11.758449 8.336702 23.25742 26.828766 32.22975 -11.984517 -19.338026 2.1173196 -26.091463 -13.873532 13.18301 -9.610051 32.985214 17.469543 -17.742619 2.2726514 9.38499 16.642942 11.1096325 -5.98227 -0.124074355 -6.7288756 32.09423 11.759152 -10.3308 -11.929331 2.2644205 -1.8099446 -9.019346 -0.8987677 20.082504 4.799448 -2.850061 -4.236223 5.9593887 3.9941545 16.575521 18.710545 1.0789323 -5.159019 -5.4946322 8.452959 2.4385324 1.2011851 0.85737556 -0.9972476 -12.347071 -11.232447 14.285434 17.734781 3.7124147 -2.1876895 2.790185 -3.2773535 11.236102 13.19824 1.5520296 4.049746 4.090669 -2.539662 1.4967414 11.370637 -10.800154 7.5806007 17.697233 -3.8604212 -5.9765997 -5.3970647 -11.150473 10.938052 -27.236876 -8.660747 -8.858806 1.6710521 -2.6397097 2.8751519 -0.8956974 13.123558 -10.868311 -7.785694 -0.9879744 2.6340346 24.449541 -3.017478 -5.662196 -3.5978231 5.116968 -2.2467635 0.8048858 -6.323344 13.646528 0.09360783 3.6980875 -10.909594 -6.1416473 3.2673554 17.38938 6.7209835 4.137053 2.0865014 -1.66094 6.4237804 7.530156 -25.128922 -10.1748705 -5.818272 -2.617068 -12.648934 -4.959688 -5.3236046 9.914687 -4.3586874 8.717461 -2.4814239 13.380187 -8.160342 -3.8449924 3.121824 13.6638975 -0.97230285 21.212206 12.629227 -6.638203 -15.896294 4.777844 -0.81376535 -1.6602365 -7.549612 -9.778297 -1.2841039 17.278042 -7.362036 1.1266884 -6.6235313 12.847348 -1.6687007 19.015074 -2.8087828 18.142338 -5.1516504 4.853667 -21.688053 1.9058876 7.7203484 9.410725 10.608391	Heptadecanoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of heptadecanoic acid, It has a role as a metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a heptadecanoic acid. It is a conjugate acid of a heptadecanoyl-CoA(4-).
46942369	2.183205 6.7217045 -2.617955 -1.7487259 0.20685679 -3.247191 -0.7512792 4.180068 1.0161715 2.4674926 2.6012578 -4.323323 0.5445967 6.946574 0.5681229 -2.7579484 2.4154196 0.76612943 -7.3539968 4.979335 -2.7395723 -4.9749575 -3.7476945 -3.462226 -4.397608 0.7092319 -0.27594462 3.494695 -2.7769246 -2.8787093 -0.19354546 2.102428 2.0472558 5.240849 4.5393414 3.991469 0.8686976 3.8077583 -1.0574406 -0.7850799 -1.984806 1.9814308 -0.7296057 -2.5148165 -4.4950743 1.5970842 4.781105 -2.617733 -0.21907967 -0.01192221 4.454711 -0.94907224 2.1549373 3.5717063 2.548904 -0.64553815 -0.67784226 -2.3736594 -2.6300554 -3.3503323 0.82220757 -4.0179977 2.6701057 5.820279 -2.4264846 1.5709497 -0.6290313 0.84237707 0.7976787 0.9871545 1.8012279 2.411549 -6.114576 -1.0806873 -1.2863203 -0.3270295 -5.4881687 3.5135586 3.3973932 3.4026744 -0.6354098 -3.7773008 0.58457935 0.6886962 -1.5798613 0.63559735 2.1008735 2.3347955 5.2790318 -2.2402017 -4.1356053 -0.76609516 1.6083468 0.39406857 -1.7651391 1.6006007 4.522797 -1.8217304 1.15273 1.5738041 3.391352 -2.0915923 -4.66217 -2.0554514 -1.0923063 -1.1470242 0.7539925 -1.0370976 1.528401 3.5158932 -3.1481392 -0.512691 -4.2121162 -2.0121894 3.5347722 -1.7678766 1.692254 0.29153013 0.8732947 4.835659 4.8587527 -0.55780417 -7.2194166 -0.2909141 2.9769478 -4.9694095 8.22967 3.072 -0.9155048 4.497036 3.9432783 1.3020433 -6.7899413 3.2780094 8.626278 0.29993036 3.6844294 -0.22336122 7.7609243 5.0428753 -2.5520518 0.3124889 -2.2966585 2.6874626 6.5789886 -6.3575473 -2.8075888 6.844083 -6.1382723 2.7517412 4.5388126 -0.57064915 -7.2713866 0.035767063 -1.7125952 1.0289191 5.960744 4.866516 4.647786 -4.9759116 -2.6714873 0.62120384 -6.9376574 -1.223025 2.4269557 -4.201784 7.200658 2.6119096 -1.9283993 0.46088594 3.010022 2.301414 5.276214 -1.1516784 -0.7756476 -1.39628 7.012132 3.2495842 0.51812613 -0.23505312 1.2821466 -1.2817856 -2.8570316 -1.859411 3.6405153 -0.17800805 -0.23136629 0.92563796 0.4398462 -1.0781182 6.18112 3.6489959 1.6497207 -1.4734437 -1.7873436 -0.09447646 0.47133905 -1.3284633 -1.8228759 -1.64694 -3.0103726 -3.1203532 3.0147069 3.776333 0.06888753 2.1462283 0.49878812 -0.7216628 4.4623823 4.1927595 0.49537873 2.476775 1.3471147 1.7569916 2.2190738 1.7791181 -1.5545626 3.2999823 3.4818385 -0.6084644 -1.9597926 -3.4004793 -3.6015935 1.7299622 -5.076691 -3.1055987 1.0435758 -1.001937 0.1401278 -2.7258792 0.6678169 4.494669 -1.3079425 -2.0151696 -0.81888086 -0.070445776 2.0209403 -0.6865493 0.08694564 0.065747984 1.651519 -2.5040255 -1.6821257 -1.0014445 2.546013 -1.5769017 1.3228557 0.5563298 0.42465743 0.19580688 2.0730934 1.8930398 1.8095553 0.2838614 -1.298263 0.74101144 2.1072874 -4.8385873 0.61305106 -3.2871377 -0.6771252 -2.5391045 -3.037456 1.2042159 0.60780865 -0.34207058 1.3842467 -0.355321 0.03623592 0.030931614 -0.54961824 3.057784 4.190769 -0.23427337 5.101297 0.5341108 0.15565135 -3.217509 -0.9761579 -0.320875 0.56204283 -2.7194746 -2.418093 0.79749846 2.1458924 -3.749846 2.8698986 -0.20682126 0.9465108 -1.5570772 2.202335 -2.8726678 2.9155335 -2.214588 0.6814992 -4.2849393 -1.7438542 2.861187 2.1318226 2.4458375	2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate is 1,3-Thiazole substituted at C-2, -4 and -5 with carboxy, methyl and 2-(phosphonooxy)ethyl groups respectively. It is a member of 1,3-thiazoles and a monoalkyl phosphate. It is a conjugate acid of a 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate(3-).
132282541	2.4676905 8.233155 -0.5388244 -3.2346144 -4.095993 -5.8350697 -6.748015 1.7633493 -7.3971915 8.797195 8.502353 -5.5127444 2.414334 5.027219 2.9341736 -3.8088365 3.475927 4.38382 -10.855402 3.0204806 -4.4491506 -5.1231413 -1.8660219 -6.718949 -4.4145527 5.074684 2.490714 10.843211 -2.6521306 -7.015071 -1.8537451 -6.800936 -2.757663 5.3507633 10.404365 5.661209 -0.43227175 7.3985972 -1.088029 4.4016633 0.598401 -5.1169496 1.8658019 -2.5832553 -6.358441 0.6123615 0.43112597 0.5332071 -2.12952 4.3038244 8.710253 2.8578076 7.6509748 4.827917 2.3498273 -2.9291785 -0.5508939 -1.459882 -0.7519733 -3.8206947 1.4069219 -7.119812 -2.1028666 7.580202 1.7299829 -0.29670295 3.1020336 1.0412891 3.3877904 -6.304877 3.83319 1.9561236 -4.5753965 0.09327729 -0.83784795 0.7435438 -3.0498655 7.4970675 3.543641 2.6415687 -2.3052146 -1.2014449 3.4384832 6.5504074 2.5569837 -1.7478746 0.6702604 -0.40764335 8.640229 -6.6532435 2.1618114 2.9120991 5.809798 -2.4229925 -2.947901 2.1776106 -1.0594981 0.6867462 -0.8391592 0.3163036 2.3323455 -2.0065851 -6.9412513 -2.5782764 -2.6040063 2.9818487 -0.40827507 -0.74400234 1.8696706 5.2728577 -4.67781 -2.0509126 -10.116109 -4.2507286 0.8623974 1.9146516 -3.8984756 4.0113044 5.0862274 6.6953797 9.495431 -0.88849014 -0.44703257 0.11481349 7.402171 -13.963168 9.241838 10.408822 -4.5528007 7.9746323 10.120487 -4.1917644 -5.560985 1.0164253 8.130866 -1.5726783 3.195184 1.0784866 9.189635 4.3466067 -2.4080622 -0.70660996 1.0262578 6.557049 8.575621 -10.149179 -2.0586812 5.841468 -6.1716967 -0.48913428 0.8364065 -3.6140869 -13.02175 1.5673646 -1.8605894 -0.23345204 2.955849 6.8787584 9.418542 -3.7070458 -8.958203 5.8704314 -1.8277025 -6.086723 7.2281737 -1.5770502 3.9120514 7.0263405 -4.8460445 3.7870526 -0.49822095 6.6437707 0.8617192 1.5330846 0.32955554 0.369815 8.338917 3.2263148 -3.081355 -2.6763954 2.6639898 3.037377 -6.6412826 -1.1930257 5.645996 -0.20804644 -6.7744455 1.9828296 2.920745 5.594212 3.2271185 9.3483305 0.4676218 -1.1976624 -0.0001950562 4.2662864 6.832611 3.4146316 3.3271525 2.2331426 -0.22058341 -2.589917 2.3995512 1.9646423 3.584916 -2.458558 1.2145329 -6.6272306 3.5205467 -1.3491294 -1.2641478 4.4263654 6.2714906 -6.5586987 3.9129272 -2.7865121 -1.5404006 -4.802944 3.7834005 -4.584621 -0.8235426 3.2759008 -3.856056 3.8914895 -13.504548 0.98780364 -3.8247607 -1.0635607 -4.0285473 2.100994 4.7986126 2.9264228 1.2328416 -6.092487 3.3601177 -0.9737409 8.673377 -3.8323169 -5.593672 -6.9705877 -2.333389 -3.2940998 -1.0698771 -3.4650593 1.2826581 1.4599459 -1.7081122 0.1634629 -5.210508 5.442708 8.59707 3.7330997 -1.3543776 3.3381336 3.3185027 -3.7169876 9.984573 -2.6702435 -6.601342 -4.888063 3.043165 -5.4250083 -3.9744785 -2.755426 -0.935397 2.3032875 5.7066836 -4.125047 6.2108774 -1.6775517 -3.8917367 -0.8147472 -0.2510587 3.1981268 2.3716555 7.9509807 1.286237 1.2308917 4.7588515 -5.3516564 -7.8727236 3.8465135 -2.4674883 2.397456 7.558272 3.4387727 -1.2826872 -1.6277919 6.8238187 5.6794834 2.973785 2.6242833 6.7573924 -2.4080415 2.462583 -3.4350789 3.9628463 1.299325 1.3113737 3.455895	Delta(12)-prostaglandin J3(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of Delta(12)-prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a Delta(12)-prostaglandin J3.
21224	-3.7829442 12.296524 -9.246876 -3.9669592 6.850261 -22.172632 -17.487469 7.7632775 -13.025131 15.168914 18.493773 -18.25625 -0.3537854 15.797987 17.356857 -10.521805 1.0531064 1.6233965 -22.467014 9.571004 -18.23578 -7.3711076 0.784016 -12.203807 5.013549 -0.87093747 -4.4728956 13.872644 -9.454202 -13.956206 -6.6728687 -2.9658482 0.8184629 11.9351225 -2.120969 12.85632 0.84206337 12.445044 0.5044703 -2.7635286 -5.2148385 1.9011316 8.65984 -7.209249 -7.0781302 -3.2631843 20.32945 -11.465287 -8.528929 14.849915 15.793083 4.3928347 16.027067 10.724864 -2.9975252 2.5250988 -11.88911 -8.344158 -11.9727745 -2.269614 8.327185 -4.211801 -2.5765078 0.0135823935 -6.715824 6.2088947 1.9473509 0.3647092 -2.2839346 6.504839 3.5432596 -3.8348505 -4.2788424 4.2432375 -5.431022 -7.9679937 -8.98692 15.414977 20.39763 15.798701 11.11665 -9.268044 0.9435426 3.5763817 -1.4274832 -4.5019875 0.42822126 0.13462344 16.672157 -3.0977867 2.034655 -11.306668 -5.16857 0.18091796 4.129635 4.203808 8.918824 -5.530545 -13.614086 3.0512886 -15.848805 -5.747058 -15.764344 -0.42731622 8.154701 1.9013519 -1.5937324 -11.596723 5.1368966 7.270092 -22.467361 -5.4168544 -8.903375 -8.542807 10.784319 -1.025027 10.63716 7.303293 -3.700495 20.753878 11.124146 -4.8691916 -12.733467 -11.393125 21.936235 -12.622456 14.686978 10.155237 0.8472299 9.047567 16.461067 -2.4850242 -13.51997 7.171939 9.092586 7.435063 2.1710336 -14.75063 2.3776743 8.626742 -10.955938 -1.1125556 1.1817086 2.336853 25.044935 -8.735245 -6.6266346 4.7744646 -11.284337 2.2615368 23.321169 -21.925484 -16.640976 -0.29807073 -8.104968 -2.575004 8.722973 -2.0334697 4.5776362 -9.048931 0.2842133 -2.3263822 -15.1568165 0.43531728 16.828321 -5.1628385 20.317928 7.901644 -13.937955 -7.5085855 8.853294 2.0265472 15.092752 0.534781 8.0349455 -4.405286 18.136827 5.5972886 -15.672376 0.09644738 14.2932415 11.3008 -13.910443 -5.4468493 9.108692 5.821519 -17.283918 12.62339 -1.1473397 1.1022568 16.852602 1.8308583 1.6209741 1.8540201 -10.186087 -9.413477 13.265718 5.1778393 -2.4216816 -1.507491 -3.7040415 -32.822083 6.1486807 8.636046 3.7728329 7.3729496 2.0285838 -4.0994983 12.709681 12.806891 -11.893532 21.747793 7.312507 3.1499436 13.280191 2.7250485 -5.2902436 3.8312624 -5.5485754 -12.100337 -0.20676124 -20.155863 -19.207842 -3.9184754 -12.112532 -3.3134022 16.478626 -2.3732245 11.0690365 -5.445474 6.8108068 27.317648 5.6436973 -6.88341 -3.4913719 4.6060553 -0.47159678 1.1350043 -1.6877285 -5.5862966 -0.07867536 -9.36791 -6.4982553 3.8898482 -11.272952 -6.061836 16.908546 -4.3278294 -14.362715 4.1278067 2.4679365 17.38863 12.902719 0.5247468 -12.787756 -2.6527433 9.175915 -4.663914 -0.315577 -16.781294 2.9519773 -7.093337 -8.342334 9.088816 -13.101297 -5.8455033 -2.5672433 2.530138 1.899132 16.201757 4.252802 -5.9398446 0.8745438 20.14526 26.548235 -11.842214 6.316275 10.546452 10.844003 -4.9130177 -18.938532 -16.532028 -6.524054 22.354416 19.462446 -8.883423 15.898328 -3.6221778 15.556555 2.412711 8.643086 0.46973318 16.952377 -6.5564938 4.7948694 -7.872922 6.8623934 3.711979 6.898768 10.751242	Acid green 5(1+) is the iminium ion derived from acid green 5 (the disodium salt). It is a conjugate acid of an acid green 5(2-).
126843452	-2.482604 13.842058 6.453195 -1.6181426 2.7818525 -34.20167 2.1499043 1.0767218 18.82379 6.5208335 -2.1592667 -10.080938 -17.186037 11.227167 7.014353 -4.939842 7.9404716 -11.430405 -41.00636 18.532915 -10.581442 -23.089558 -17.600592 -11.608604 -15.6554985 6.239721 2.2245302 10.824762 1.015847 -8.704922 3.1202598 -2.2762158 5.6987853 15.799596 29.66437 0.66932034 -9.384335 19.4617 2.8588147 1.7447758 -19.552382 3.3898695 -4.170232 1.7952198 -7.050651 0.4960144 -2.7282736 11.75856 -2.0135803 35.087444 11.278635 -4.147753 15.949637 2.0046322 24.13119 -0.008648604 -5.6608276 13.554183 -5.6694508 -4.7579446 4.541865 -13.725006 1.7514223 11.599782 -8.531912 -0.640543 5.663895 7.009068 -1.5288063 -12.015539 1.2923812 8.251569 -15.128711 8.62236 -0.17874062 -11.169971 -26.67824 20.988567 -1.8532445 5.806813 -15.123103 -12.712011 -7.5749865 6.3952575 9.0915575 -3.2818232 14.440671 6.205025 14.876521 -7.297392 -1.3350028 -0.24912445 -1.4954284 3.840668 -2.7791965 -10.3346815 12.44291 4.474152 1.6733127 -3.4538348 15.972475 0.018916637 -21.980556 -0.5976717 13.661141 8.6308 0.06334691 2.2836814 3.4143052 8.483607 -12.330871 11.295911 5.9457026 -4.112793 24.231058 -16.23707 -7.184146 8.521307 17.965517 14.987826 18.20021 6.5642366 -22.106388 -6.267012 9.125493 -35.108776 26.911667 14.44172 -20.619211 13.542735 2.4629734 2.7642844 -17.591358 26.124582 36.696518 8.328749 10.193675 -3.9419577 26.484406 21.439447 -15.748299 0.6601621 7.1355095 7.3800273 38.031673 -14.942473 -15.30849 28.808083 -22.786182 5.510587 17.476095 6.797732 -13.820865 5.1758156 -2.9728057 13.3256445 32.153778 17.834167 33.385376 -7.1961994 -31.086803 1.9952959 -14.311805 -2.1114435 11.171651 -4.461763 48.74612 13.447244 -16.6378 0.7492727 13.9109 18.848005 12.983141 -5.6058497 -5.0223255 1.1878588 22.833284 19.423883 -8.677611 -5.743164 -16.872976 3.761011 -18.093079 -1.2795585 4.823911 -4.455008 6.0845 -14.254805 6.246603 -0.4218879 12.627525 11.643894 3.0890484 11.132783 -0.37733826 12.750593 2.706963 3.7345836 4.4543476 3.0558803 -0.5880562 -2.3084424 10.399875 23.082186 9.337668 -3.4667966 -5.3097315 2.059304 -1.338529 14.231183 1.8230629 -4.325153 -12.477269 -9.622953 -7.4275055 13.140988 -5.346523 -0.3307386 9.098572 -11.170524 -5.1387734 -3.0188868 -1.1576898 16.068974 -10.656301 -16.93151 -17.330696 4.057917 7.121019 7.785582 0.63819516 5.76568 3.59014 2.5624714 -4.226784 3.2754273 22.068842 -0.5067246 -22.310555 -9.064965 -6.3083663 -4.42727 -0.9521465 -1.9814823 14.860125 3.8245242 3.1136804 -11.883446 -4.2037735 -2.2963216 7.1464095 4.565132 -11.16798 9.791289 12.158802 13.745808 1.3963163 -27.86007 -11.588943 5.413538 -11.938275 -11.282731 4.798712 -2.062972 5.6013637 -8.160889 12.942011 6.105501 16.021072 -3.1776054 -0.95130986 2.1235979 2.5817635 1.3572071 25.878656 26.027723 -3.0361733 -13.142438 11.407586 9.201777 1.6509877 -7.9348674 2.2838044 -2.2031946 18.231329 -14.367601 -9.22168 -6.932909 20.549295 6.4380097 8.428872 -8.887329 28.910345 -2.1372936 8.410305 -24.44048 -2.2869163 -7.4331994 14.19912 7.350346	Beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Galp-(1->4)-beta-D-GlcpAO[CH2]5NH2 is a beta-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucosyl, alpha-D-glucosyl, beta-D-glucuronosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is a beta-D-glucoside and a tetrasaccharide derivative.
46173986	4.390859 21.966795 4.0488405 -7.3225913 6.645732 -29.37531 -5.9433794 14.733397 4.5634847 14.335738 20.726213 -17.608982 1.5660542 14.092338 9.879989 -7.8437304 10.612177 -0.7921326 -38.533176 18.824278 -19.876791 -20.116379 -18.070389 -19.442009 -16.8055 5.8293386 5.880989 23.405697 -8.21995 -15.354388 -0.10009265 -0.7549385 5.7113533 17.28656 20.141386 9.977244 6.1766834 19.333689 1.9738127 2.4887607 -12.797159 3.899436 -5.44369 -11.130765 -16.872923 -2.0431569 11.211292 -3.1047726 -1.9977454 11.498701 23.53036 -0.7744838 11.7530155 12.15822 17.231968 -3.7001667 -0.9002593 -1.3597269 -8.685662 -13.695391 2.815127 -11.126428 9.665497 17.022041 -6.629845 -1.3573333 6.305895 2.5513062 6.039899 4.503122 3.4704268 8.365084 -22.005709 9.516343 -2.2574954 0.556564 -23.81464 14.171518 9.745951 11.608222 -7.6518703 -12.165734 -1.5561931 8.772049 2.8926728 -4.061326 8.222242 3.9633691 19.796093 -11.736456 -5.781648 -5.3796644 8.751785 5.255088 -5.064129 -0.5870589 15.712003 -3.8939905 1.6817427 2.2071633 10.67894 4.886684 -14.840553 -3.5447419 0.6398769 -1.5812441 0.8165924 -4.5933065 9.043371 21.506292 -18.620674 -6.6726937 -15.247856 -4.2993383 17.482292 -4.0602036 -1.7750658 3.7315817 12.652885 15.777371 18.689203 -2.7004404 -25.274471 -1.9464203 15.378753 -25.309984 31.3545 17.372732 -7.0822372 21.486107 13.2303095 1.3438019 -22.728537 19.566536 30.479158 3.2986062 6.0929637 -2.565633 28.866533 20.81094 -1.7853606 -5.2484164 3.6283054 17.908335 31.230255 -27.46574 -8.469929 25.735497 -25.100092 4.8344007 19.48647 -1.3790025 -29.195555 5.505504 -8.131426 7.618926 21.227774 19.888166 24.64331 -16.447762 -16.529774 1.6144266 -21.295753 -10.736716 13.009496 -12.642829 34.546364 15.275552 -17.358143 -4.748466 6.318186 13.458929 15.663962 -6.39725 2.8772817 -6.589747 26.555628 9.922525 -4.1222134 -2.2505262 5.3508897 -4.9099874 -11.772704 -3.9212558 16.886894 0.26508197 -6.48473 -3.8663335 1.0620283 -1.8212488 18.50251 10.126199 6.074255 -5.512161 -6.539471 9.050391 7.2592382 -5.4318733 -2.1408942 -2.6231718 -6.994045 -13.360274 13.614039 16.941221 2.516713 2.9195654 2.3713477 -5.2523403 15.342762 13.791463 3.8875232 7.8420467 1.926148 2.6216905 4.513951 12.630117 -6.408711 8.904789 12.339947 -2.417266 -1.2606571 -10.390787 -12.575367 8.471071 -18.120487 -9.452351 -3.2235143 2.3243482 2.1189787 -4.002079 2.3052642 17.946741 -6.7118497 -7.078591 -3.0979953 1.2712284 15.14945 -4.5052414 -5.4539714 -7.172914 6.047319 -1.1224103 -3.1104233 -5.557594 12.40421 -2.956591 0.7931394 -8.832887 -5.3316045 -0.54500943 14.658156 11.807905 6.6727486 0.6917327 -4.8092175 7.1664815 5.7734075 -22.34928 -4.668782 -5.7776055 -3.6982656 -13.362837 -7.880376 -1.4199271 2.0717387 -2.9157834 9.64794 4.1373067 8.353965 -5.268469 0.6913435 4.323718 13.691109 2.3513348 24.5122 4.090782 -1.702437 -9.494103 0.7797553 2.2699902 -3.8336883 -7.4085855 -10.388234 4.2474847 13.822366 -12.045897 3.4170601 -6.748635 11.439818 -5.1743307 13.983118 -4.108135 16.837103 -6.7718925 3.3268979 -18.571516 -1.53402 7.3731294 8.428868 10.526137	Feruloylacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of feruloylacetic acid. It is a conjugate acid of a feruloylacetyl-CoA(4-) and a trans-feruloylacetyl-CoA(4-).
54726365	0.120187044 4.974241 -0.7642118 -2.297032 -0.17590709 -6.5517626 -4.1668396 3.2993681 -0.10142371 1.8391179 4.9075303 -5.0783787 0.105550185 2.2900138 1.6207714 -1.0206983 -0.36108667 -0.24417108 -4.7605257 3.0091393 -3.984542 -4.531685 -0.11991102 -4.8188195 -1.4745533 -0.7296391 -0.3526697 2.7165723 -2.1856165 -3.358103 -2.167361 -1.9506164 2.2191799 1.9847312 0.22582126 4.6882944 0.11557286 3.0791173 0.72501206 2.8304436 -2.465687 0.04710518 -0.076532714 -1.8172313 -0.013085648 1.2867788 4.3406553 -1.7418467 -2.8237872 0.77094924 5.325496 -0.9551444 1.4834132 3.8166597 0.68907315 -1.4516501 -1.3661228 -2.5615933 -3.0611126 0.5855656 0.46818334 -0.798794 -0.99163693 -1.1185143 -0.63325226 2.584535 2.7316542 2.7315457 -0.62796414 1.282445 1.9535184 -0.9751798 -0.16998842 0.24836427 -2.4352648 -3.236593 -2.961385 2.675315 6.465183 2.1678104 0.3620568 -5.4361134 -0.9804801 0.011480689 1.2890443 -2.618629 -1.8805184 1.4739947 2.8460743 0.45459634 -0.6850435 -1.7772393 -0.37301192 0.92224437 -0.71748304 0.94355977 3.1597223 -2.8334293 -3.8439906 0.42796594 -1.1771522 -1.5243413 -3.3389826 -1.8590459 0.15180817 -1.070832 -0.23488808 -3.071076 2.4495656 0.1827048 -3.3814976 -1.1478155 -1.3112736 -0.5133339 2.615585 -1.2934239 -1.1670231 -0.16045849 1.4400868 4.049321 3.1216815 -1.223482 -3.8155322 -4.4902067 4.368814 -1.8937551 3.6648219 4.153412 -0.93458796 -0.04762366 0.5581566 -1.3678613 -4.7538905 1.7341512 2.4530597 3.3754904 0.5398937 -5.5991316 4.3313165 2.9301822 1.1432182 -0.98114157 -2.1162436 2.5999956 6.5825863 -3.9460354 -0.9302438 4.195809 -1.4904677 0.50691056 3.8480127 -2.4380372 -5.4929986 -1.2568983 0.9691807 0.64916754 3.9816773 0.24574709 -0.14106922 -1.4957161 -2.5633528 -0.22461249 -2.3807583 0.15907353 3.5562558 -3.5190346 5.71885 2.6844432 -4.733366 -3.1304219 1.7850004 0.5251862 4.3321004 -3.2782924 2.877432 -0.8012972 6.311721 2.7030597 -1.7084497 1.0102698 2.9344156 -1.4043218 -5.4482555 -1.7536429 0.17671241 0.53353 -4.7321124 2.186686 0.043769225 -0.12869889 3.724424 1.320849 -0.121900275 -0.5302682 -6.500313 -1.0318485 2.7328084 -1.0641891 -1.4328618 -1.2866507 -3.3916872 -4.4659657 1.1946378 3.3611648 -0.25840986 -0.10236 2.3071036 -1.8606113 3.793149 3.8313873 -2.2851481 4.0551343 -0.03827988 1.3288304 3.6738062 -1.725044 -1.4752756 0.10578184 0.7212989 -1.5785022 0.6982825 -2.3728938 -4.798521 -1.003618 -2.9467006 -0.3976696 6.3044496 -2.542828 1.1159701 -3.954498 0.514966 6.27988 0.9220281 -0.3469394 -0.16306141 -0.10480049 -2.9537697 0.88298166 1.6510484 0.30503905 1.5615659 -3.6223032 -3.1016412 1.3475295 0.9475561 -2.9914637 4.168182 1.4230274 -3.0730143 1.9002813 1.3016008 3.8775098 3.547013 -1.4821622 -4.416566 -1.8954296 3.1508389 -3.7003152 1.5920814 -5.1919365 1.3141286 -3.0064657 -0.9304167 1.9951982 -3.8662252 -1.1479847 -0.13956179 1.5272948 1.3804944 1.8249072 2.2398276 1.0895591 3.6803885 7.0754905 6.70726 -1.9962008 4.1024065 1.5702862 0.9022439 -0.49447006 -4.9143653 -3.100937 -1.9868367 2.504271 3.291861 -2.806911 1.7147168 -0.7615539 1.6707325 0.3081158 4.49949 1.3815506 2.8245397 -2.9542148 3.6699452 -1.5637282 0.90439296 -0.319716 2.5511317 3.1061075	5-nitrosalicylate is a monohydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 5-nitrosalicylic acid. It is a salicylate and a monohydroxybenzoate. It is a conjugate base of a 5-nitrosalicylic acid.
4606105	-5.071326 7.7603564 -12.020032 -2.9576674 3.0865364 -19.512014 -18.503452 6.381042 -10.59048 11.982189 15.972752 -20.363665 -0.17601693 17.650156 14.018484 -4.2735553 6.910669 -1.5403271 -27.723919 9.325979 -13.5582485 -3.3349187 3.1776338 -11.309359 4.733891 -5.2285256 -3.155748 13.679036 -11.975573 -11.255189 -9.340798 -0.246627 5.612221 7.8771257 -5.4837613 10.420837 -1.1942744 6.077177 2.2011335 -0.3890156 -5.6575956 5.6307936 0.02459468 -4.0124307 -3.972931 -3.915211 21.777937 -13.372215 -7.5976076 8.961304 12.692733 3.6266143 9.272775 9.174931 -3.5800772 0.8574102 -16.85256 -8.901841 -12.97331 -3.3008313 5.3942327 -0.17513014 -2.859695 -2.553315 -6.7698317 6.557396 0.7129327 5.9870405 -5.3521323 8.636007 6.0911536 -2.337381 -4.9002333 2.551069 -6.2807612 -8.111439 -11.558295 13.580283 21.703676 23.021326 7.4297476 -14.056229 -4.0242157 4.238741 -7.097391 -1.650913 -0.730719 -0.304286 16.401299 -2.3023603 -0.76822144 -15.208108 -9.096848 2.3136063 3.2306395 4.7632794 8.9445715 -7.2902756 -14.57988 4.8046713 -12.009969 -4.6355 -15.335183 -1.8090267 12.604907 -1.7347306 2.2407176 -12.684976 6.9147973 1.2052623 -19.267523 -1.6325428 -9.045913 -7.064253 17.153625 -5.1720634 10.464489 0.65739745 -1.3034627 18.101385 7.4311585 -7.239702 -13.629224 -9.377354 20.95224 -7.2964 9.002041 12.938817 2.1888642 7.0234046 11.047675 -0.2554401 -10.93672 4.1752787 7.991171 1.1226029 -4.215368 -20.147482 -0.32042933 11.422568 -10.549802 -3.5021951 0.19837105 5.0994234 27.029804 -6.619133 -7.261714 5.1439557 -14.404682 -0.22585599 24.958845 -16.806538 -19.50671 -2.0949254 -4.4649863 1.9656973 7.911684 -0.38554922 -0.13622549 -11.392337 0.34384575 -1.9658834 -11.651087 -1.082008 17.41972 -7.7732797 20.879755 6.11837 -7.786198 -12.053 3.134144 -0.8215738 16.622602 -2.5286374 8.059449 -2.5858107 15.282383 0.9859098 -12.772822 -2.585556 16.074152 4.5075 -10.365083 -8.367353 7.901188 4.469344 -15.613648 8.047723 -1.5659641 -0.8218795 21.938532 -2.0938282 3.2639716 -1.0944892 -18.024681 -6.656143 9.031447 0.548031 -4.975402 -8.5750265 -0.6896711 -31.622349 7.337283 6.7162967 6.002541 7.0668755 1.3880779 -3.9393268 21.319906 9.003127 -11.597677 22.238647 3.1698756 8.53845 11.337481 4.915227 -2.964866 8.215592 -5.7147284 -10.254942 -0.3655491 -25.24798 -12.680632 -7.9340386 -14.109522 -0.9098003 20.661823 -7.6794987 7.583714 -8.91375 6.910357 24.913422 3.721175 -0.7791449 -8.679654 3.1747172 -6.3733215 -1.3467565 2.6797135 -4.027106 4.44133 -17.947727 -6.430533 3.578752 -5.1129413 -4.7135196 16.126532 -3.7591524 -5.8155503 9.36048 -0.38442782 14.285996 12.180497 -1.699845 -14.855338 1.9112796 5.8315487 -10.596732 5.297798 -14.641007 2.871563 -9.838742 -10.209045 10.763633 -16.521448 -3.6844938 -7.73724 8.0872135 -0.68107235 15.028865 5.435988 -5.0024347 1.5951006 27.303581 24.917538 -12.425603 10.699555 13.218959 6.6928144 -2.0068803 -18.09334 -23.013994 -11.668077 15.981401 16.322983 -13.416658 19.181442 -2.2676916 10.805566 0.2701862 6.39099 -0.8577675 16.703234 -5.8650494 5.341009 -6.733301 2.4618208 6.62357 6.7135158 8.039609	Congo corinth(2-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Congo corinth (acid form). It is a conjugate base of a Congo corinth (acid form).
139036273	4.746886 5.567948 2.0701797 -7.219234 -0.3788285 -7.2968054 -3.4026103 4.811809 -6.8077407 5.4986463 8.22545 -8.047392 2.9762495 0.59666634 -0.05314678 -5.5878997 1.3234658 4.9243693 -10.408195 2.0865424 -5.770336 -4.557997 -1.8303035 -11.840565 -4.004972 7.457334 3.635545 11.577345 -6.092307 -6.319791 -1.8699685 -5.48321 -1.8682262 6.243125 9.578452 6.4795136 -2.7770848 10.429334 -1.3223233 7.366641 -1.0310017 -8.298835 0.26916674 -1.0614128 -8.947616 1.8399304 -2.1025286 1.598109 -2.0582998 3.3536074 7.060256 4.136403 5.4380145 5.913083 3.1860094 -5.403854 0.22183831 -0.8053032 1.350834 -3.776293 -0.2974649 -9.093558 -0.73113626 10.397073 4.6917152 -0.29960454 0.76085204 -0.6291941 5.0147386 -6.3066487 3.6468258 -0.81228465 -6.1773596 3.61037 -2.7225847 0.8010887 -4.2425 6.2816253 1.232074 3.0138876 -5.6725183 -2.2715907 0.45588422 8.073943 1.8836641 -1.2252606 -0.38221073 2.2367284 9.405327 -4.718551 2.834595 5.526498 5.9345093 -1.4779148 -1.0563569 0.17356384 0.35982218 -0.3307009 2.7563753 4.7605743 4.8824434 2.7008305 -5.5474596 -2.1134605 -7.667417 6.095608 -0.6891583 0.43940055 4.3223977 8.505934 -6.1432347 2.808193 -9.841234 -2.7968678 0.23741381 0.28217888 -3.2102535 3.8110514 5.876249 9.544468 13.150472 1.5329958 -2.3483825 0.2561944 5.0077724 -16.049744 7.6031623 10.618246 -1.6371388 6.280177 10.320279 -6.7272305 -3.8504777 2.8991392 6.571089 -4.344745 3.2520883 2.102743 13.186142 0.91105944 -5.3770638 1.3261551 2.8400493 6.0439262 9.904474 -14.014089 -4.522214 8.652871 -6.2447715 0.14206186 0.64614224 -0.6389902 -7.904973 2.3213117 -2.5624752 1.9566892 2.8129 9.610363 13.628994 -0.4186789 -10.823672 5.2970295 -2.701697 -7.0026746 7.299449 -0.32447332 4.4409714 9.589315 -4.4224563 6.294742 1.8537484 9.470024 -2.2972164 2.4624295 -2.730596 0.8479301 13.541083 4.7737985 -8.80847 -10.13778 3.3535175 1.8441833 -6.6546097 0.20559429 6.388802 4.317167 -4.8008676 -0.21736383 4.7517834 8.381572 4.0028625 12.91931 -0.7447713 -2.4226885 -0.09453349 4.486018 4.472755 5.212137 6.022516 0.8618383 -4.1011925 0.57027066 3.231575 2.4386427 3.0021777 -6.296119 1.1810608 -2.3168883 2.5623243 -0.6841427 -3.628672 0.6827971 4.7821455 -9.221358 2.4576957 -3.131086 -4.3578186 -4.554744 7.209233 -3.1011784 -2.5569327 6.794422 -4.6993294 4.787628 -16.14688 2.1229897 -5.741228 0.7875547 -5.587962 6.587479 2.2631984 2.2617004 -2.9824517 -4.749489 2.719359 -1.1982942 9.668011 -2.8938122 -5.422403 -3.644436 -1.4884354 -2.4375243 1.7547079 -3.882078 2.1005847 4.437351 0.034095388 -1.4776081 -4.2370806 7.220115 7.3232226 0.85813105 -1.2828804 2.4267762 2.0427053 -3.5680707 7.977486 -4.056283 -7.463769 -4.4949837 3.6799943 -6.49987 -1.150921 -3.5327756 4.481287 2.3692517 4.741587 -4.5707774 7.9727883 -3.292978 -5.713574 -2.749697 2.7585733 3.5079987 0.523886 10.541361 -1.0684636 -0.5445678 5.363254 -5.017884 -6.8616953 2.2994297 -4.3773 -1.3895702 8.613873 4.704361 1.1114944 -1.6447406 7.326706 5.3238826 8.332943 3.3947663 5.0989385 -0.9175431 1.8564202 -4.69873 3.0669243 1.3209857 5.32035 3.9799278	(15S)-hydroperoxy-(11Z,13E)-icosadienoate is a hydroperoxy polyunsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid. Major species at pH 7.3. It is a conjugate base of a (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid.
53262294	-4.078094 9.117418 -2.242483 -2.5089858 1.467987 -15.990162 -3.9181566 5.243206 1.6345053 0.23222156 4.0277843 -8.8002825 -1.1208656 10.07396 1.5303681 -3.2757835 2.9217944 0.5805305 -19.286417 10.351278 -9.353841 -8.531579 -5.8875194 -7.3041515 -3.9279194 -0.0111293495 0.521355 6.3287168 -3.2929835 -8.734555 -1.3856838 -3.4113874 5.9580555 6.0384827 7.3795624 5.1303177 2.139459 5.677125 -0.6481509 3.876249 -4.3165593 3.283482 0.39910585 -2.8543842 -8.248669 -2.031322 4.3799 2.8317523 -2.703399 8.05497 9.516448 1.1264246 3.410687 4.4830933 3.521232 -3.3570535 -1.783755 -3.6216764 -5.2562685 -1.6909357 -1.8927556 -1.862508 4.6020036 3.7088497 -7.8597846 5.1252956 1.0685964 4.9142947 -0.19677971 -0.50097406 1.4115652 7.102904 -6.2272954 0.30519074 -3.567463 -2.0300746 -9.062685 6.690054 4.004258 10.899913 -4.022419 -7.5651517 1.1727531 5.240623 -0.16501433 -2.757603 6.4790306 3.0567813 7.185639 -3.2613895 -1.9945941 -4.1855984 -0.8218518 4.6076465 -1.8503323 1.2962945 1.2757621 -0.11105614 -8.61586 -1.1963998 -0.5846321 -0.1944426 -10.9302635 -4.571707 8.508265 -2.1260872 2.74899 -2.9515593 -0.8792386 5.9944897 -4.2079835 -7.869225 -5.004547 -1.6018425 10.526164 -6.149251 5.6090474 3.301548 6.9210033 9.771772 4.957946 -2.2067912 -13.112041 -3.0910013 10.215394 -11.443322 13.323187 10.175886 -0.58967817 6.870603 10.275383 2.1210153 -12.945754 9.684199 18.085907 2.154804 0.043241292 -5.1508017 10.916428 11.207948 -1.8176093 -2.4081495 4.7528353 8.36221 19.704124 -8.025784 -3.7598064 9.091378 -10.809466 1.4948617 10.930508 -1.06244 -17.728115 1.6673093 -1.1336101 1.4107732 13.646185 3.4495754 7.9964437 -10.122529 -7.509088 0.51969326 -9.66793 -7.5862827 5.036823 -10.246351 21.31387 5.631451 -6.2563887 -3.845177 -1.6372627 2.1062982 9.18648 -3.8863115 2.8633764 -4.3682957 12.054823 5.509448 -5.6885195 -3.0571115 6.820424 -2.7027898 -7.852287 -0.3207813 8.875572 -2.6634734 -6.2896185 0.17662543 1.6525042 -1.5857446 14.783765 2.0088236 2.8516376 -3.542233 -6.2320004 4.278413 5.2824907 -0.58959115 -1.9878945 -3.5454142 -1.4673282 -11.216804 4.6067724 5.9563885 2.5413852 2.589084 4.8400683 -3.279163 8.655253 6.144972 3.4060082 6.693872 -0.6971097 2.7339182 5.652151 5.20056 -5.296385 3.79164 0.89853567 -4.948075 -0.042741552 -8.728586 -7.1219816 0.4478073 -12.095404 -3.21295 -1.8585716 -2.6435199 -0.13856646 -1.9540558 0.7490095 8.0391655 -0.10355287 0.052431166 -3.3844762 -1.0931499 4.896874 0.8048446 -1.8316813 -2.4834795 3.3459644 -7.544188 -7.025391 -1.207325 3.4920847 -4.6574545 3.2764294 -2.427106 -5.777806 2.29802 8.669967 8.312365 -0.13320993 3.1510625 -4.678631 5.3098764 5.6830053 -11.8775015 -0.3571883 -2.1124463 -3.0688968 -5.4856033 -5.711872 3.4566817 -5.241451 -2.5047767 3.5148165 3.4068944 4.5268483 -0.20003742 1.797371 -0.046472237 1.7029886 8.730564 14.951431 0.8849892 4.1691318 1.1126899 -1.971288 -1.0058659 -5.9648795 -8.182364 -4.646132 6.355484 8.446047 -7.2709336 -0.5098617 -1.6728598 8.944495 -0.7856628 6.226681 -2.351086 14.499785 -6.3708982 0.19331521 -8.012208 -0.028583378 -1.2940261 4.4343905 5.153798	D-tryptophan polyoxin C is polyoxin C in which the primary amino group has been condensed with D-tryptophan to form a peptide bond.
9009	2.380582 2.365143 0.014840275 -1.2757252 -0.41674155 0.6395143 -2.1873593 -0.43701664 -2.3719244 2.4079607 5.4588766 -3.3793302 2.7871528 1.577008 -0.10777293 -1.982521 0.6513368 -0.5048499 -3.870456 2.355765 -1.2089872 0.46533194 0.19943735 -1.6344994 -3.2033713 -0.7946392 -1.7298539 2.6310449 -1.5821403 -3.3120341 0.11447209 -0.40238416 -2.1092503 3.3526907 3.2324362 0.7585813 -1.0193354 3.263421 1.8596634 -0.027704999 -0.9889276 0.6600892 -1.0314362 -2.0804815 -1.8035785 -0.93502957 0.66675484 -1.3304898 -0.30746403 1.6637998 2.7035205 -0.44808644 0.27756953 2.1720054 1.6932536 -0.98316276 0.3775638 -2.00175 -2.3880901 -0.78489846 -0.096197695 -3.4888446 0.28620082 5.8551884 1.4849517 1.4627787 0.15973122 -1.3055197 0.85194385 1.3006998 -1.4839994 -0.9618388 -1.807311 1.4911305 -0.19957286 1.6197736 -1.2476954 2.9014823 -0.10336587 0.99133945 -1.6134163 0.62731355 -0.03766022 2.7030306 -0.6513745 -0.3140056 0.65442336 0.67065805 5.4698615 -1.7680311 -0.68699616 1.7241285 0.7029463 0.58700365 0.17960095 1.4459167 1.8679202 -0.26215622 2.9584131 0.91470695 0.83013594 -0.31462368 -0.51568884 0.13229448 -2.4358974 0.8210039 2.8894982 -1.9851947 -1.9011117 3.953681 -1.4970951 -0.04408939 -3.8064587 -0.7559069 -0.507868 1.3879912 -0.7741038 0.99662566 1.9909011 0.34030825 2.5214238 -0.54880464 -1.3808453 -0.8369071 2.2240577 -4.220455 3.41323 1.9836395 2.03919 2.72673 3.653642 -1.3785216 -2.7575617 3.9670355 2.1858387 1.1243804 0.86377585 1.841053 3.3557162 1.536269 -1.4844254 1.3369579 -1.8901083 -0.41884795 3.5551744 -3.5617874 -1.4758729 2.9154332 -1.5692147 2.1348515 -0.26421326 0.5820406 -2.3775942 1.370301 -0.95842385 1.0945432 0.7592509 3.6602685 4.249001 -1.2395598 -3.6390004 -0.20980123 -3.2500942 -0.52055895 2.0207267 -0.7556569 4.5380077 3.5810854 -3.6722436 1.8308955 2.656694 3.4536157 -0.21590409 1.5681138 -0.6521203 -1.0671155 4.8833995 1.8559793 -1.6198431 -2.7412667 0.44754353 1.5444976 -1.5143251 -0.35043576 2.0144095 0.9131413 -2.142673 0.7501641 0.15557858 0.31579506 0.25051564 3.2022426 -0.29778817 -0.678335 1.790748 -0.17550722 0.5117165 -0.47606596 0.7571874 0.89300674 -1.3598864 -0.67450786 0.109700024 1.703942 0.3075042 -0.06315552 -0.0015362725 -0.16335088 -0.1302816 2.391683 -2.16915 -0.39000893 1.958334 -1.3215147 0.68628675 1.9953251 -1.8491541 0.039821446 2.8071885 0.64551806 -0.19094974 -0.25324795 -0.84751815 0.9929283 -5.6249433 0.9811737 -1.5022897 -0.55504876 0.097930305 -0.2825545 2.213778 1.6658806 0.33918524 -3.465967 0.89153093 2.1999788 2.5151687 -0.45040667 -0.53175765 -0.43160355 0.340017 -0.039052337 2.833957 0.24392103 -0.8925385 -1.0278001 2.29556 -1.8022643 -1.528661 1.1073712 0.23218657 0.28242967 1.4491231 -1.6699345 0.6016133 -0.26315182 0.11350897 -1.4735973 -0.5207904 -0.85406375 0.395189 1.1280745 -3.7958062 -2.084604 2.4545677 -0.66231954 0.10064666 -0.30541322 2.7652884 0.8828266 0.45117655 -1.7905709 2.1285799 0.3566576 2.7772484 -0.23943949 0.17028281 -0.2892607 3.1971245 -1.3257294 -0.8808507 -2.0376935 -2.5606616 2.471028 3.1702533 1.1769946 1.8650994 -1.9993632 0.2581478 0.9234401 2.4657922 1.3904166 2.5867674 -1.3181425 2.5367506 -2.411572 -1.0391241 1.4762107 -1.106975 2.4065733	Triethyl borate is a member of the class of borate esters obtained by the formal condensation of three equivalents of ethanol with boric acid. It derives from an ethanol.
5281223	14.953231 10.893985 2.6968832 -12.000212 -12.26551 -11.2024 -13.115291 -0.22875407 -8.043814 16.837608 29.390316 -10.493157 10.439407 14.417424 10.865492 -10.002846 21.891289 -2.2722964 -22.610039 6.899182 1.2078782 -18.31626 -8.972539 -8.397368 -15.697966 1.8616114 13.984527 28.961607 -4.433004 -18.241388 -1.6448072 1.7048653 -5.75067 9.023382 26.946478 7.401626 4.615904 2.6502903 1.5200474 1.0152086 1.7433262 2.669062 11.2278385 -7.9659653 -0.36342484 8.293791 -1.6568656 -3.7491689 -2.5609667 -2.5224414 15.530432 -2.4661324 2.908543 4.9596934 0.5891632 7.7210712 -7.404999 9.93313 1.1815711 -5.5398583 14.069576 -3.0329857 -6.4310904 18.461052 -7.0492578 0.61831784 6.518311 6.6839046 5.75164 -15.484453 8.714336 -0.6571043 -22.260593 -2.7971764 -2.106289 -3.953625 -14.462549 15.331899 11.036009 11.000982 -7.166912 0.054433934 -2.2187374 20.611765 1.8396883 -4.9854527 -9.329426 -12.981746 14.541445 -5.911275 4.6482368 -0.23023672 6.177151 4.490101 -3.6487975 5.724654 1.7530544 1.4138068 -10.29495 -1.7853513 10.197583 -15.041859 -10.431028 -1.0010817 3.3021305 11.454869 -6.988655 -6.935369 2.6607697 8.260663 -7.9488425 8.379411 -12.326028 -15.092903 7.10458 -10.872737 -8.864173 9.843306 9.917984 19.944704 11.638381 -1.4043398 14.931758 1.7918272 14.774693 -23.793463 14.533177 8.697699 -6.9326406 13.517834 0.7364895 -1.9204013 -19.6782 8.214113 15.075028 -2.385702 0.6044069 -2.7160327 23.693562 19.537033 -2.799851 0.27639556 2.02925 7.5958633 9.200479 -28.582119 -16.413033 11.271092 -7.1850085 -8.594313 -12.151345 -1.278292 -15.769815 9.029213 12.711046 -10.348906 -3.80374 12.571484 17.614147 -11.246443 -12.694416 11.512792 0.6065981 -6.2311277 0.6643556 5.093758 9.836544 18.228214 -13.514119 -4.3514657 0.068794414 21.61336 -2.3836722 8.355596 -9.559831 0.60362065 9.794799 11.72081 -2.101752 1.0306072 -0.6610197 -0.6913793 -18.535292 -2.6525688 0.49613816 0.3588952 -19.346697 3.7312946 -3.6041589 0.12122977 10.732531 12.773992 9.017278 -8.50303 15.8298435 10.424433 20.554682 -8.598747 10.96788 8.423483 11.2704115 7.144628 1.7636501 7.7145724 -2.6061738 -2.4438567 9.25198 -10.538131 11.700197 -3.271052 -0.59997076 7.053946 5.5367236 -8.120235 10.757825 -3.7837114 5.4367223 -8.281334 2.0625203 3.3580656 5.904222 6.106759 -10.541527 1.807879 -8.775316 4.26921 -2.9857025 3.0953708 3.9202847 11.650971 1.6861444 8.570009 4.173442 -8.279507 1.4105431 -6.4921145 -3.5829825 -9.906455 -11.268838 -22.092854 -7.0920033 3.1455836 -4.8148704 -4.096019 -6.6200476 8.332125 -5.9200425 5.9058995 -8.384114 4.1207347 3.7132857 4.2934847 -1.5128324 1.9812138 1.8725713 -1.0731727 10.0375805 0.74346954 -3.6419516 -7.0237722 -5.1063905 -6.73302 -12.572533 -1.8645113 -8.922091 6.357553 14.657334 4.1459146 9.85403 -4.9680104 -3.245056 -7.09338 -0.47946608 11.752558 -5.481812 6.368485 -0.9823528 14.001872 2.4389086 -3.9814258 -20.982712 15.233846 -4.7700753 2.426573 1.4971108 1.3561547 -8.512525 3.2043598 13.29626 14.065358 8.922717 2.0864131 8.859643 5.7457843 -7.750303 -11.014577 0.7602394 3.837267 6.2719445 6.86894	Antheraxanthin is an epoxycarotenol that is beta-carotene-3,3'-diol in which one of the one of the endocyclic double bonds has been oxidised to the corresponding epoxide. It is a neutral yellow plant pigment found in Euglenophyta. It has a role as a biological pigment, a plant metabolite and a marine metabolite.
86289722	1.5886214 3.0675874 0.7009978 -6.4145103 -0.24373446 -5.1363163 -2.370979 4.331526 -4.731806 3.0612402 5.187525 -7.758931 1.6380734 -1.6887596 -0.83063745 -2.634802 -0.6121942 3.7532737 -8.591351 0.5440538 -4.318298 -3.9638398 -0.18017349 -11.831842 -3.2242064 6.060189 1.585539 9.211572 -5.026212 -4.700892 0.6696638 -3.7222452 -0.96978396 5.447771 7.3825736 6.108637 -3.715548 10.542089 -2.3371754 6.0749044 -1.4371507 -6.8623414 -1.1342193 -1.9061632 -7.924378 0.44131055 -1.9912032 2.15159 -0.9762057 5.3963494 5.9691997 3.2548034 4.070492 4.3960767 3.3813372 -5.243053 0.9504895 0.6608139 1.4833871 -3.3816922 -1.324988 -8.846209 1.188905 10.644464 3.569923 0.65510476 0.6502646 0.14195476 2.7518308 -3.1037517 1.3449682 -0.09879027 -4.676493 4.0975137 -2.531773 0.005956888 -2.4313807 5.6686387 2.4979126 2.8662517 -6.298324 -1.3727793 0.42006698 6.486504 2.0513666 -2.134113 0.69534343 1.8429544 10.163872 -4.6854424 1.2147722 3.7416267 5.261082 -0.66622 0.11009765 -0.50218153 0.059996575 -0.6849822 2.0013185 6.100316 4.792412 2.621563 -4.818202 -1.6328403 -5.839141 4.2500844 -0.31723937 2.1405056 3.0304246 6.484634 -3.666471 3.2084174 -7.772973 -2.4101548 1.3354676 -1.6327296 -2.4913375 5.0259743 4.8540435 8.958225 9.102467 3.0844603 -3.8137739 -0.26799947 2.9712937 -11.772242 6.287245 9.705299 -1.8828647 4.2199264 8.91144 -6.2202544 -4.509641 2.7668865 5.620173 -2.8353376 3.0780132 1.7800279 11.911938 -0.2125819 -5.092363 1.2141948 0.18796481 4.4330754 8.607028 -13.902266 -4.9985104 8.361047 -6.3399653 0.41896582 1.2332451 -1.5074258 -6.4167633 3.42585 -2.701918 2.5490897 4.0780144 8.142358 11.41466 -1.2196871 -8.003536 2.730887 -2.8287022 -6.325212 5.668393 0.9532129 5.053068 8.376756 -3.049006 4.8752775 1.8321182 7.9758463 -1.047751 1.0006295 -2.6201756 -0.7214556 11.016572 4.2271566 -10.12347 -10.260129 1.501923 -0.23445737 -5.278911 0.85121405 6.0900955 4.104104 -3.052475 0.44962376 4.156913 7.4831967 2.885868 10.373283 -1.6662636 -1.3494124 0.37107143 2.3725777 2.820475 4.731283 4.8259087 1.4404967 -4.970363 0.5925051 2.9129143 2.8581603 1.254769 -6.956164 1.5823563 -1.2548904 1.4530768 -0.67330116 -2.5331087 0.1148234 4.0717607 -7.4583282 1.4127742 -1.6059167 -5.059685 -1.8835416 6.9732547 -3.279747 -2.6787868 5.619825 -4.8501463 4.2285304 -14.375643 2.667707 -4.8393784 1.3439424 -4.8788147 7.0494676 0.6605448 2.5917583 -4.4054184 -3.418462 0.92636305 -1.3471386 8.0008745 -0.48471162 -4.6660256 -0.6612835 -2.328608 -2.0935035 2.2151005 -1.8470948 3.0305538 3.2453837 0.28380308 -2.0886896 -4.1470494 5.896094 5.746334 -0.39027852 -1.2720104 3.0773332 0.55681664 -3.1642978 6.191823 -5.83453 -5.040912 -2.9606223 1.0815829 -4.917155 -1.2299734 -3.1458697 3.1288261 1.2533691 3.604151 -5.1376176 5.865721 -3.2773495 -4.016616 -3.54681 0.283606 2.6488314 0.787136 9.304437 -2.985859 -2.491128 4.723182 -4.211517 -6.212397 1.10978 -1.9455088 -1.2674307 6.1727123 3.3651526 0.32818317 -0.28325146 5.3501806 5.394308 6.185564 1.3501912 4.2734694 -1.4018716 1.3645964 -6.0988812 4.1102595 -0.17734358 3.8496065 4.4142337	(2E,17R)-17-hydroxyoctadec-2-enoic acid is an (omega-1)-hydroxy fatty acid that is (2E)-octadec-2-enoic acid in which the 17-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-octadec-2-enoic acid.
91825649	0.03774842 2.140092 -0.8614985 -1.286064 -4.0567966 -4.939844 -0.7491164 0.49843034 -1.92078 3.3041968 3.0537844 -2.4732537 2.5578792 -1.1582743 1.2541004 -2.1986217 1.8502809 -1.0402869 -4.6817994 2.2187846 -0.457346 -3.4220192 -1.2905484 -5.062604 -2.79008 -0.027585983 2.6918085 5.394939 -1.8567767 -3.8738344 -2.4598997 -1.1061282 1.3539929 3.5032766 3.4564266 3.313424 0.13987742 2.187063 2.675935 3.727879 -0.86129224 1.7275575 0.37568897 -1.1373144 -2.271734 1.2363641 -0.0049574245 -0.46720657 -1.7957993 0.6986036 4.016741 -0.06714967 0.81562 3.101449 2.1073463 1.5926048 -1.0871478 0.256639 0.76564866 -2.0181537 1.1492757 -2.251168 0.21939525 3.712234 -3.9020216 2.9736958 2.2117066 0.821995 1.8542131 -0.55516505 3.547738 3.9316244 -5.1496468 -0.7836916 -2.359919 -1.9495997 -4.8086886 1.5830925 1.2081707 2.3339982 -2.541234 -2.301709 -0.94099164 3.1722734 2.4964411 -3.1263254 -2.9866538 -0.051735613 1.8383732 0.28658268 -0.42329502 -0.1818312 1.6037148 3.2472236 -1.0748632 -0.37479746 1.8441873 -2.7772136 -2.5170028 -1.1943971 3.2629528 -1.98458 -3.0400312 -2.710027 -0.8541837 0.32033992 -2.497222 0.20942944 0.115052626 2.1221619 0.43377662 -0.035176188 -3.9124408 -2.1818504 -0.6146448 -1.090311 -0.1350717 3.7134762 1.1186937 3.756799 0.5967783 -0.52306896 1.2741888 -1.1810452 0.24976711 -2.8817475 4.351199 3.4939427 -2.3078485 1.4110875 1.5392655 0.22717 -5.018792 2.566103 3.491919 0.28674316 -0.78817314 -0.36336708 7.382515 2.0421274 -0.68835664 0.7319702 -0.7382656 3.3874705 4.360799 -7.763245 -2.8810508 2.1151903 -0.51980925 0.5022252 -1.359441 -1.0932808 -3.7053726 1.7737154 2.416869 -0.050296366 3.3177276 2.5208337 3.7687783 -1.9331357 -5.421286 2.0279298 1.1648537 -1.7783653 0.06236741 -2.2483778 5.6120644 4.6065288 -4.0327563 0.15407667 -0.43914258 3.4224393 1.6429824 1.826166 -0.7942327 -0.33841968 5.15762 3.692941 -1.1861947 -1.9215014 1.8627226 -2.2899175 -5.707981 0.0342398 1.0960461 0.7684117 -5.412921 0.2947251 0.24316007 0.1326231 3.5430696 3.577222 3.004453 -1.3928578 0.3389791 1.8156872 5.909473 -0.06264176 1.7851136 0.45690662 -2.1958528 0.6568321 0.4928368 3.1631896 -1.6078458 -1.8705144 3.0573845 -1.2723373 2.7684927 1.2872636 0.3349136 1.8284092 1.8388859 -2.1372685 5.249642 -0.62487805 -2.0581374 -2.057017 3.445252 1.1313561 0.20525396 3.4326565 -3.3577306 2.4535131 -4.330337 2.1384418 -0.98420894 3.203998 -1.3017964 2.0720313 1.3985137 2.6691022 -2.0214722 -1.4041858 0.70917326 -0.18331815 -0.42269522 -1.6661891 -4.3179464 -2.6298985 -0.29877108 1.1454263 -1.0631781 -0.029524514 -0.5583158 -1.8492017 -1.026511 0.082809314 -3.4887097 -0.28856865 3.2496212 0.8592237 -0.96078837 1.6884506 -0.0125917345 -0.74383587 2.2877629 -0.70864266 0.20324975 -1.435265 -0.57909036 -4.344558 -1.4487982 -1.5695443 -1.7659931 1.3455501 3.5416157 0.56476253 2.0353246 -2.1343832 -2.044941 0.4893613 2.3406856 3.4873805 -0.0764098 0.77889615 -1.4472427 1.1296135 -0.6826881 -0.49699265 -4.3430223 3.5627046 0.8830058 -0.6763273 0.36064178 -0.93029505 -0.083230205 0.91171545 1.2796279 1.7648554 4.8873 -1.1862156 1.0235333 -0.77091146 -0.7578381 -2.784336 1.1905684 0.29911768 4.1125345 1.9573662	2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid is a dihydroxy monocarboxylic acid that is 2,4-dihydroxy-2,4-hexadienoic acid bearing additional methyl and oxo substituents at positions 5 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a dihydroxy monocarboxylic acid and a muconic semialdehyde. It is a conjugate acid of a 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate.
45266511	-4.752728 31.51642 12.40598 -10.457425 0.51072 -72.129654 6.1445265 6.73608 38.280327 22.050444 5.651545 -24.336529 -26.559902 28.193445 21.172497 -17.73372 21.717287 -26.478775 -93.78726 35.674084 -22.17564 -54.769485 -44.15853 -27.26121 -38.478313 7.06612 10.341953 39.32706 -1.7090964 -26.170563 5.369715 -5.0733075 11.763842 33.386833 70.106094 5.0799465 -15.654405 41.079277 5.81934 -1.758848 -32.780277 10.287981 -9.318406 -6.307989 -22.455347 4.3273196 -1.7769772 24.775026 -3.3515315 73.82663 34.488377 -15.19645 41.318027 14.285151 58.4729 -5.1022687 -15.491938 27.303747 -16.69105 -16.965433 17.973387 -33.087753 6.982831 34.08614 -23.459538 3.6063197 17.070107 8.345843 7.374761 -24.962059 7.412973 21.363253 -47.699635 20.62313 -1.985631 -18.583845 -65.1484 44.00147 0.14096636 4.841468 -36.67241 -23.556845 -19.873674 13.227331 18.482677 -7.6492653 35.841454 8.237909 36.82044 -16.12757 -5.6598625 1.5405556 9.719722 10.014547 -7.8696685 -17.080816 36.68767 8.436752 7.5379586 -11.911687 38.175438 1.4331474 -53.766354 -6.7704773 22.415598 18.586885 -3.1820362 2.7805636 13.003464 25.31173 -31.063728 21.495136 0.6482069 -7.9816694 48.09337 -34.323868 -20.109974 19.26441 41.765114 39.195377 43.57367 14.714 -37.663925 -5.7608523 22.94083 -83.643074 65.957344 38.68097 -43.384823 37.530964 9.280524 10.611492 -51.589123 61.72589 82.80164 12.600676 20.625198 -5.9243255 71.48947 54.383427 -35.559246 -0.17603743 9.928558 22.946548 83.00038 -50.697704 -28.283283 62.269627 -58.749615 11.522922 27.891747 13.806396 -50.548237 19.1393 2.2950768 20.919819 68.575676 50.279335 82.839554 -20.65242 -74.7272 7.5158544 -36.62805 -11.584572 23.711025 -11.346028 98.91259 35.29173 -44.570797 2.1395068 32.981445 50.744926 27.289766 -6.5494485 -17.89764 -3.511083 59.759132 50.840866 -15.053063 -14.181021 -35.890198 8.957596 -40.08068 -0.2607217 15.21424 -7.44065 8.126092 -27.22699 12.542915 -1.1539117 23.543272 34.624447 12.109551 16.695118 2.8613665 27.720093 13.08564 3.1344376 6.6032653 12.643751 -1.84864 -5.219684 26.210625 52.69006 19.710014 -5.4487014 -7.230618 -1.7457756 2.8996768 31.754753 1.1904812 -6.664898 -27.455654 -22.95179 -15.490586 26.119705 -5.3804426 2.4911494 28.610468 -22.329302 -11.669112 3.0230765 -8.921106 36.493374 -28.133408 -28.484964 -38.474304 13.1016 15.083767 19.581154 2.2425778 13.22356 4.133009 -1.6837258 -3.9834926 4.911327 45.16096 -9.571863 -51.89934 -29.016363 -11.612629 -0.28030875 0.46097317 -13.491184 29.529428 11.4780035 2.6699247 -26.05015 -11.514156 1.3332775 15.092104 10.315849 -17.865248 19.979721 24.070324 26.736105 3.9742868 -58.057022 -25.824194 10.666809 -25.887098 -31.399487 4.301332 -5.144905 12.222198 -8.559556 28.754963 20.549475 36.79957 -11.088801 -1.6548728 0.76915586 9.572248 1.181322 55.872547 56.311684 -6.5165606 -26.026573 28.584324 21.270233 -5.180454 -3.4065447 -2.872984 -1.9114041 40.604755 -33.353916 -20.233606 -17.391008 50.481907 17.140722 24.346588 -16.60257 63.167328 -5.2248297 15.58064 -55.962696 -8.76035 -6.420546 31.061476 17.155262	Glycan G10595 is a dolichyl diphosphooligosaccharide compound consisting of a branched octasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite.
68310	-2.1136696 2.5986028 -0.7299815 -4.2352443 0.27127883 -6.6363473 -1.5135895 2.1527567 -2.718648 1.1987569 3.8833718 -4.563245 1.2718196 2.1422484 1.8793985 -1.6434172 0.8215357 -0.26635528 -5.994525 2.95544 -3.8226264 -4.0831738 -1.3430077 -5.2020173 0.27218634 -0.41118944 1.6500916 3.7559047 -2.205717 -3.5888336 -0.3938791 -2.3611772 2.0128987 2.4161015 0.14742829 3.52257 0.88217485 1.775856 1.1829524 3.0113876 -1.5867747 1.6285458 0.92772704 -2.2852838 -3.4588542 -1.3346099 3.0178177 0.40960717 -1.411105 4.9718504 4.3350863 1.5660148 0.9418506 3.3202043 1.7844448 -0.14071903 -0.9388459 -0.85646814 -1.2755109 -0.46513724 -1.1565506 -1.2404473 1.7575555 1.4971542 -3.3368626 2.9126706 1.8026881 0.15653026 -0.18763508 1.86801 1.2692655 2.575705 -2.927183 0.9361094 -2.4206085 -1.5533372 -4.06891 2.021155 2.4145014 3.7058642 -2.4387445 -3.3101408 -0.71101314 1.3053901 1.7428324 -2.3444903 0.6032745 0.5912997 4.345917 -0.4907987 -0.24578087 -2.582828 -0.69950056 2.5005732 0.0009800866 0.43158412 1.2094437 -0.32459664 -5.354538 -0.36547625 0.8457254 -1.1434648 -4.6240506 -3.4455183 2.1690567 -0.577634 -2.0117812 -1.677444 0.6745303 2.1612499 -3.400367 -3.3412302 -3.5707223 -0.44344777 2.836993 -3.0760407 3.1579087 2.4037635 1.3610939 4.2920785 0.482996 0.21575537 -3.1130786 -1.3324785 4.878356 -4.29345 4.760107 7.0280743 -0.72578156 1.0873396 4.46594 2.3969316 -6.1170363 3.0887141 4.797225 1.1430273 -2.150659 -2.3018417 6.8503976 1.7361108 -1.1335754 -0.9666393 0.45994943 4.3771615 8.007905 -7.309125 -0.9210391 2.0721617 -4.7236805 0.98958045 4.136554 -2.5497022 -6.976166 1.9591961 -0.970346 0.29681715 4.605403 1.4709301 3.0837986 -3.7358716 -4.7011895 -0.09581147 -1.989139 -3.7522619 2.9581687 -3.3599722 8.520211 2.972445 -3.4273314 -1.477109 -0.12374137 2.4722924 3.8976989 0.43685985 0.5299518 -2.8056374 7.384593 3.7723222 -6.1079526 -3.8098092 5.019355 -1.6898134 -5.4062157 1.4074348 3.5401695 1.5296333 -4.068587 1.1920152 0.35901257 1.9339691 5.963896 1.4075829 1.5339826 -2.7362432 -2.8804812 0.11664216 2.6034813 1.1091672 0.51732403 -1.4208272 -2.095395 -5.210148 0.8083155 2.794151 -0.47285616 -0.81400627 2.2510657 0.3330654 4.144731 2.8155468 0.03634666 2.619836 0.9078718 -0.27478433 3.0511458 2.1900556 -4.4233136 0.5985783 1.8098471 -1.2749463 0.656468 -1.7658585 -5.1678843 0.7278205 -5.599203 1.0263927 1.692114 1.1367097 -2.52319 0.712638 0.8987334 4.539452 -2.16484 -2.0144646 -0.46085683 1.3014857 -0.36529237 0.41589087 -1.0988697 -0.2822094 1.4841264 -0.5889375 -1.1025913 -0.6129756 0.8404276 -3.2825131 0.7306612 -0.6765795 -3.4996824 1.7839755 2.9284728 4.2519784 0.30210885 1.7475935 -3.2445672 -0.56648046 3.9003098 -2.800315 0.60850036 -2.5730784 -0.00092700124 -3.817084 -2.704896 1.173641 -3.2661295 -0.26111805 0.9165162 1.7791218 2.7374625 -0.057964034 0.055478826 -0.3218973 1.0903891 6.11027 6.3973465 -2.0974994 0.65221316 2.674909 -0.54593784 0.33929908 -5.2540545 -2.4790852 -1.1002579 4.0390577 4.3447223 -2.2154436 2.4809246 0.33112097 4.177364 0.007297918 5.270466 -0.9855112 4.7099705 -2.5477037 -0.6692091 -4.2270517 1.0488502 -1.0841577 2.9476554 2.1969054	N-acetyl-L-tyrosine is an N-acetyltyrosine in which the chiral centre has L configuration. It has a role as an EC 2.1.1.4 (acetylserotonin O-methyltransferase) inhibitor, a biomarker and a human urinary metabolite. It is a N-acyl-L-tyrosine and a N-acetyltyrosine. It is a conjugate acid of a N-acetyl-L-tyrosinate.
11486133	-5.0337796 0.0630273 -6.3112593 -1.3932991 -4.577367 -4.02975 -4.42851 -2.1042557 -3.191769 7.217385 5.3396115 -7.096103 5.408404 1.4795173 4.7786107 -2.0187287 3.206606 -4.562083 -13.414942 8.32004 -2.2470458 -1.3529866 -2.9377267 -7.9445205 -5.324654 -4.0126853 0.09095958 10.234139 -7.2566395 -9.903466 -2.6430638 -0.9257594 1.3869286 6.656401 0.84500515 5.468696 -2.173466 4.196508 2.8926983 2.5425603 -2.3753822 8.234686 -4.344971 0.56433547 -1.9770771 -8.0207 6.6699386 -7.541091 -3.2665067 5.141732 9.61354 -2.1500964 5.659876 4.335054 8.5154 -0.05798441 -5.335317 -2.356476 -5.0883994 -2.329128 3.065581 -5.6369495 1.3632201 8.512799 -4.7218614 4.382976 2.5233603 -0.15526637 1.213089 5.955222 1.646952 5.2924514 -11.661871 1.919928 -4.3363414 -1.1692418 -12.752825 3.050056 4.50867 10.745496 -4.3477845 -4.9224205 -2.226174 6.8733573 -0.43447286 -4.127229 1.2452723 -0.68892574 10.848023 0.78989154 -4.8558445 -1.3364732 1.0352849 8.015982 1.2307247 1.1319174 6.2271566 -5.2221317 0.7451595 -0.8448646 2.593687 -0.94953 -7.0021772 -4.8683167 4.0859365 -0.99911547 2.3847141 -7.6747355 -0.61092275 8.687774 -2.9564948 -1.5361083 -12.609556 -0.6393377 1.6677784 -1.5069325 4.2027507 3.1627593 -0.5445338 3.1634033 1.1327696 -3.5318985 1.1807818 -1.1427609 6.8081045 -7.678392 10.431875 7.293646 2.0821908 7.9433923 7.9285398 0.03867659 -8.00528 12.105633 0.72390175 -4.044707 -4.071578 -1.699322 7.8710546 4.2996984 -5.912515 -0.4683822 -4.9748826 0.98997563 12.944477 -12.146205 -2.9339135 4.790722 -9.036783 2.2460997 3.0713701 -3.2317164 -6.216939 4.066859 4.1704845 2.0702338 4.331034 4.585578 7.6931577 -5.8286853 -11.409046 -2.0494514 -7.0694485 -0.398704 5.65397 -5.399707 14.651128 10.617997 -8.494419 -2.710147 2.7485962 4.3104568 5.2154675 3.9552643 0.057772234 -4.281529 10.734049 9.087131 -5.7031894 -7.802607 6.071709 1.3803053 -0.88418114 -1.6215684 2.8783326 1.8569525 -9.343745 3.4998543 1.0829417 1.1311845 7.174117 0.7326794 2.8389924 -3.087054 -2.9408123 -0.80614704 3.2815464 -0.3275934 3.0854144 -1.5435511 -4.5938272 -6.9845624 3.4173176 6.6668463 0.13438027 -0.9160354 1.8207748 -0.6743432 6.6149406 3.6841376 -2.790032 3.6469054 4.747765 0.027357832 4.183719 7.383692 -6.561313 5.909301 3.0586824 -0.20775564 2.9739997 -4.890015 -3.4702232 -0.83488077 -12.769545 5.419641 6.5353765 0.13448022 -2.6843874 1.1167411 3.4692807 7.91198 -3.3795967 -3.7806027 -0.9730731 3.6873422 -4.0437493 -2.0726821 -4.6292977 -0.46395603 5.176328 -3.2035017 3.534571 -2.2729864 -3.0347576 -3.8907418 5.9192286 -4.8890133 -3.5519276 4.671159 -0.023386642 4.1380897 6.7256374 -0.61287814 -4.9364705 2.7138948 -0.07434718 -5.4336267 1.4788886 -2.4879918 -0.8285327 -5.0965905 -8.566023 -3.3747566 -4.642848 -1.9157268 -3.7904525 7.811452 3.3318255 3.0292828 -3.674518 -4.9168625 3.3018084 9.341344 7.4265466 -11.786654 0.88208663 4.3882523 1.536705 0.73470837 -11.763989 -4.339023 -9.12922 4.4870076 8.649082 -4.5868726 7.650893 1.6620498 2.8905675 0.96003616 7.6286573 -2.9171348 6.0278816 -5.8913517 1.5873038 -5.625484 -0.62817025 5.726446 3.3085277 5.176682	Orysastrobin is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-(methoxyimino){2-[(3E,5E,6E)-5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]phenyl}acetic acid with the amino group of methylamine. A rice fungicide that is highly effective against Magnaporthe oryzae, Pyricularia oryzae, Thanatephorus cucumeris and Rhizoctonia solani. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.
3034809	6.4465494 4.638177 -3.2609694 -0.86389613 -3.7386975 -3.3248947 -4.859631 -1.5320189 2.5038285 6.364609 6.466694 -4.512116 -1.3377757 10.768194 0.60998833 0.9227819 11.150548 -0.8536312 -6.5618587 5.7127466 -5.4360175 -6.415371 -7.6939077 0.38814747 -6.777327 1.003331 -0.32662618 13.469274 -0.3435561 -4.4297585 1.2119557 2.404504 -0.1971723 5.224459 9.268722 -0.5587917 -1.102878 3.160404 -4.631516 -0.30666947 -4.945663 2.3733032 11.080553 -1.1265866 -0.2930686 -2.9204092 3.6876767 -2.801082 -3.0869157 3.3350394 4.7203217 -3.921261 3.5805101 -0.8167761 0.3141386 7.467168 0.40145296 5.042535 -1.65146 1.021362 5.0501947 -4.0476885 -4.102337 7.6619916 -3.2290466 -2.3039005 1.8706652 5.160562 2.3532386 -2.7919493 -4.6187196 1.5763718 -2.2225819 -1.8373666 6.189118 -5.9176826 -0.97373384 9.119795 5.121687 4.671823 -2.6836362 -2.897435 -0.8535057 7.4943185 1.9686095 -6.4714108 2.7281775 -4.3548603 11.361849 -6.6258345 5.149881 -1.9563122 -4.656601 2.3537836 -3.7690713 5.2767367 -2.7325988 0.34656692 -3.9357133 -1.3065677 -0.7745326 -10.158958 -7.902874 0.81547254 6.7856264 3.9464006 -7.1015687 -8.421253 -6.378436 7.7161493 -8.136261 2.2743764 6.2147727 -0.08993585 6.9418173 -4.9723763 -0.039242994 -2.0867987 4.6523976 6.729424 1.9380304 3.0563416 -3.8174868 -3.9513648 8.285096 -8.882684 8.717906 3.0184405 -3.224773 8.604652 3.0977237 1.5728388 -8.439943 1.3307419 7.971245 2.7815099 6.696478 4.832908 5.586462 7.8263083 -4.948987 -0.08616881 0.69401896 5.4780207 -1.8496209 -0.9904 -6.0391603 5.0542636 -2.512924 -0.5185182 -3.5289927 -1.8558708 -5.2133117 1.3787798 3.463484 -3.057497 4.8364587 1.8013622 3.9368446 -3.6987495 -5.325045 1.7780246 -8.177349 -3.0920203 -10.684758 -3.2064908 6.767257 1.1824632 -3.3999953 -3.3044512 -1.7463784 2.115469 1.2221673 0.7578029 -2.9585502 -2.5392172 -2.0828385 6.5045586 -1.175507 5.0261774 -1.8935099 5.612894 -6.7655506 -0.1691669 4.926136 -0.23937747 -1.0939881 0.56611574 2.0891042 2.0678616 6.4557505 5.5574746 6.067002 -6.0606785 1.1770282 2.363626 6.368251 -0.44340715 1.2532653 2.8024702 3.6821442 -0.3309716 5.4396906 6.443006 5.4237995 6.95355 2.9856782 -0.986068 0.7074131 5.115791 -0.08151949 -1.225047 -3.6045258 -4.5566554 3.218024 2.334351 1.7199897 -5.36604 -2.94735 2.0828373 5.502205 -6.60724 -3.7400656 0.054878183 1.6428677 -7.2141905 -1.5714504 -0.6567824 -0.30373102 3.4440267 -1.1181427 -1.8532014 5.540404 -0.3681621 0.69187593 3.7015033 2.8633971 1.349639 0.5153848 -7.323502 -5.308716 -3.9967797 -5.4619336 2.0451462 -6.313418 -1.5942923 1.1150115 6.1635604 -1.0177666 -4.854178 2.605969 1.1929864 -1.4573808 1.943319 -1.483404 6.831258 6.201535 -3.5726743 1.9998862 0.8447875 -6.260513 1.8474979 -5.0859804 0.78918403 -7.4112053 -5.5783052 0.49902442 -2.9074252 4.9157677 0.08149038 -0.83680266 -1.2790107 -3.7048018 7.706527 6.429857 -2.1180983 -1.5678434 -2.3065505 -3.8405538 -8.088179 -10.016862 -5.25993 0.042418033 1.8703879 -0.16406634 -7.8389745 -10.79161 -1.0426033 9.906087 3.9144156 0.92487824 -2.57856 10.930575 0.98330766 -3.1342154 -8.885279 2.329042 -3.7687972 0.28628588 5.035276	Androstane-3,17-dione is an androstanoid that is androstane substituted by oxo groups at positions 3 and 17. It has a role as a human metabolite. It is a 3-oxo steroid, a 17-oxo steroid and an androstanoid.
71296211	-1.577963 8.38452 5.210843 -0.85597646 1.0622036 -22.733295 0.9873651 -0.45543396 11.5749445 6.0196877 1.2999713 -6.629743 -12.704519 8.320432 6.3002167 -1.7214322 4.755368 -7.8159146 -25.463776 13.156069 -9.542566 -15.479018 -13.292655 -5.143318 -9.635803 5.363801 1.9898303 6.551866 2.6860986 -4.971996 2.942007 -2.7774622 2.5148296 10.774145 21.962236 -2.1943345 -6.4147964 11.16496 1.6827798 -1.690914 -13.806095 -0.2063781 -2.6273732 2.223507 -2.6177294 0.9858862 0.08760716 7.632698 -1.4481169 24.572412 9.808791 -5.5968485 12.911107 0.4022708 16.690924 -0.51788086 -6.2615976 9.783703 -6.451515 -1.3106551 4.898843 -8.087034 -0.5657793 7.462243 -7.240436 -2.047661 2.8465889 5.4600115 -1.3452944 -8.845123 -0.35846055 5.5444293 -10.0227995 3.822372 0.38532627 -7.6445494 -19.509682 12.923837 -1.0463684 3.724037 -10.133908 -8.614669 -4.562094 4.3833466 5.021907 -4.0725827 12.33575 1.9906719 8.159924 -2.5262005 1.1325395 0.3527879 -1.7093551 1.7974665 -4.501463 -5.4630446 7.2424064 3.8848171 0.47420955 -6.863344 10.789722 -1.053995 -15.838181 -0.48185223 14.127215 3.9851606 -0.32056314 0.76862043 1.6096697 3.7824452 -8.76159 5.9725018 6.579647 -0.31933546 19.937717 -12.274888 -3.7906978 4.030504 14.102263 7.8676233 12.903311 3.6749532 -15.687904 -3.6047494 7.103437 -22.176813 18.583107 8.046354 -14.910802 6.675735 0.5827929 5.33847 -12.811619 16.631687 23.619726 5.475825 9.191108 -5.0401807 15.197485 14.877482 -9.02886 -0.392797 5.912698 5.3896985 23.566982 -4.1653233 -6.8233094 18.22815 -14.469177 3.412417 11.252558 7.1520624 -11.799467 1.0907017 0.028652653 7.2148194 22.302704 10.290541 19.404522 -4.21857 -19.65007 1.5098052 -8.57249 0.67598957 6.1072726 -4.6778507 30.158215 7.6595283 -13.536802 0.5095436 8.035825 12.411778 8.109054 -4.414506 -2.5355601 0.83205783 12.069611 12.802102 -0.8019638 -2.227405 -12.275351 4.1400256 -9.828341 -1.0015783 0.67604506 -7.158601 4.267158 -10.938492 6.1215525 0.13936794 6.254823 8.178367 0.9435043 8.452513 -2.835849 9.608741 0.9324589 0.26839855 3.3416085 4.966026 1.2669255 -0.879407 7.3139095 14.061557 7.177292 -0.65240276 -2.8570547 1.2685814 -0.60303193 10.420696 2.451041 -2.722025 -9.339328 -4.8344073 -6.970951 8.502371 -1.0112234 1.0696241 4.471312 -8.991548 -2.7002542 -2.8473728 2.2006643 10.65507 -3.6243663 -13.316103 -13.386211 1.1457549 3.3279543 6.3184204 -0.07977264 2.2479575 3.7850454 5.189254 -1.4448217 0.20619836 12.6998205 -0.57614475 -12.820301 -4.506114 -3.5296779 -3.523767 -1.8843998 -2.282837 8.406389 1.6996175 -1.8761016 -6.657682 -4.5080037 -2.6983776 4.1319904 2.5790215 -7.064279 8.702317 10.260074 10.574903 -0.72603714 -21.32131 -4.790715 6.687806 -8.236119 -4.9647794 3.1605678 -2.905376 2.6075554 -4.636559 8.594975 5.712825 12.020522 0.403783 0.13908973 0.8676641 -0.16177362 -1.0217106 17.656998 13.503708 0.4617793 -9.096293 6.437198 5.908967 2.6527138 -5.0303 0.64911985 0.26465166 11.568317 -12.432446 -8.647595 -4.886641 13.968383 4.999564 2.9049628 -8.060844 19.061646 -2.4897175 3.2607768 -17.629135 -2.5695453 -6.225783 9.642846 3.571021	3''-deamino-3''-hydroxykanamycin C(3+) is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin C. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 3''-deamino-3''-hydroxykanamycin C.
4216	0.7293051 4.491319 -2.9123373 -3.520272 -0.7434758 -5.0189037 -6.5740137 3.836534 -5.0068035 1.8643144 5.721385 -5.357353 -2.1456282 7.592341 2.2972238 -1.3309493 4.8144035 1.618868 -6.4298277 5.4571223 -7.6017284 0.2685467 -3.3748956 -6.1608825 1.5061191 -1.2412906 -0.81010216 6.514735 -3.9227345 -0.5779396 -1.0835625 0.34403887 2.8357642 3.2662551 -0.117632434 2.2525275 1.3510034 1.5926085 -0.5831943 -1.0203593 -3.7541983 0.06958446 2.9971654 -1.0328479 -0.090453744 0.7572427 7.819153 -5.5559325 -2.8521872 2.047086 4.7248435 1.6884583 2.4847832 3.0719852 -4.563091 2.2731414 -2.9789832 -1.6496185 -6.574643 -1.162362 3.0012565 0.8395837 -2.0398078 1.3125075 -3.5107033 3.5990307 -1.688137 1.7523923 -1.0880566 2.144568 0.3076947 1.1742315 -1.3951145 -2.6800284 -1.2012982 -3.9751737 -1.1674266 8.014306 9.077405 7.876425 -0.295294 -4.6657085 -0.48661304 2.3442016 1.4640546 -3.6596384 0.6875254 -1.0675979 9.969371 -2.4932208 -0.702656 -5.8245053 -4.041405 2.7443054 -2.798319 5.6664467 -1.2242073 -1.7137026 -7.3188415 3.0907779 -2.3069832 -5.3094177 -7.538268 -1.7261751 4.1362543 -0.19487363 -1.4546174 -4.507061 0.17787614 2.6587903 -4.6725197 -2.5416307 -1.5159296 -0.66317886 8.297774 -5.037187 2.566391 1.5845035 1.9809569 7.561509 0.9269908 -1.5953565 -7.6040483 -2.086424 8.882549 -5.972428 6.7709103 3.5007267 1.464406 3.3796785 5.8084335 0.42818418 -10.062567 5.826729 7.8396482 3.1086407 1.5148827 -5.871764 0.75061536 5.4529853 -3.4357648 -1.6480327 1.3609972 4.8640428 8.635824 -2.9689813 -3.401192 5.5524154 -3.4619117 1.2854402 5.9511886 -4.647294 -6.526015 -1.2247112 -2.239202 -1.3330992 4.451714 -0.6743607 0.31548524 -4.970821 -0.631824 -1.4320726 -9.6204815 -1.7341164 1.8935378 -6.0944176 9.781525 2.9573574 -2.6682472 -4.1584544 -1.7599136 -1.7454509 7.0380044 -3.1780078 2.6635025 -1.0152656 2.096552 2.0720797 -5.799645 0.9624618 6.8002043 2.4455044 -3.923881 0.44680223 4.870159 -0.5547029 -3.0437505 4.184017 -1.9942778 0.7602303 9.048234 -0.31910688 3.4210813 -2.258326 -7.073189 -2.9240632 2.8336067 -1.2141111 -2.2605097 -0.6901223 2.6479573 -10.564541 3.8383927 3.2807977 1.7502505 4.9393883 1.4744142 -0.5816399 3.5461948 6.5495424 -0.6443066 5.22109 0.3962356 5.2033453 7.5969534 -0.028991193 -1.0497181 -2.2176304 -4.9476 -0.5485569 4.5998907 -7.026556 -6.6894846 -5.437783 -4.860308 -3.7807505 5.5244966 -2.5334835 1.8701305 -1.5417503 -0.95390797 6.683266 2.8610137 -0.6749114 -0.6567393 1.2918922 -1.9829984 1.8263935 0.5309747 -0.98404914 1.1442362 -7.856962 -6.2287703 0.601813 -3.495384 -1.4641973 6.103337 1.4659734 -6.165452 2.215506 3.514673 6.598455 7.181586 -1.1315703 -7.946602 1.3628763 4.695918 -6.948168 3.9264047 -7.0614634 -4.1703486 -2.0671616 -3.279647 4.5562024 -7.314615 -3.2434225 -2.616476 1.2656362 3.501218 5.890833 3.4229865 -1.427761 -0.47138023 8.602201 11.121339 -6.615641 -0.40148067 1.2034439 -2.5499506 -2.86173 -9.598953 -7.081402 -8.00735 5.780186 4.8797927 -6.1228633 4.5587482 -0.56190956 5.077727 -0.69773287 3.7239978 -2.8547482 8.1981125 -2.781302 1.1041396 -4.5853724 0.6784948 -0.035388105 1.915883 3.586241	ML-7 is an N-sulfonyldiazepane resullting from the formal condensation of 5-iodo-1-naphthylsulfonic acid with one of the nitrogens of 1,4-diazepane. It is a selective inhibitor of myosin light chain kinase (EC 2.7.11.18). It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is an organoiodine compound and a N-sulfonyldiazepane.
4993182	-0.41429844 3.004421 -1.0658612 -3.4459693 3.347502 -2.9409394 -5.5798817 1.7447953 -1.8821487 2.1000655 7.105984 -6.6382003 0.66934824 3.0849798 2.5537539 -3.0170825 2.6522858 -0.4540461 -9.750311 5.1084948 -3.9358788 -4.241174 -1.1843528 -6.7624855 0.05693011 2.3092942 -0.3126344 6.153774 -1.6556743 -6.0072737 1.3397756 -4.9414725 0.80874574 6.703123 2.5196266 5.1440845 0.38170555 7.3031497 0.03495884 0.6667807 -3.9853127 -2.0853019 -1.2309253 -5.028765 -1.9300035 -2.2847278 3.9736993 -4.0875826 0.82991755 4.901942 5.044227 -1.4419868 5.643939 3.8247204 1.8930516 -0.9351991 -0.9996005 -2.451097 -4.287175 -2.0865965 -0.08556692 -1.8407644 0.69157386 5.63865 0.8209856 -0.55777407 2.0969598 1.2172999 -1.6376915 4.544419 0.52423143 -0.6266209 -4.0532036 0.45929033 -1.934907 -0.10940024 -2.512667 4.2327733 7.519851 7.0328083 -0.45329982 -2.642658 -1.1439137 3.3001149 0.5268132 -2.1671371 -1.1523415 0.19867131 7.961728 -1.4641932 -2.203411 0.7655913 1.1046113 1.11547 0.31441993 2.0912812 0.8725433 0.62569654 -0.26064187 1.3249826 2.1633015 -2.4301162 -5.2140694 -0.08586058 -0.7660413 1.9865006 1.9116986 -3.8536594 0.464612 4.4336696 -3.9738948 -2.6139276 -5.6966057 -1.3454117 5.00546 -0.05358488 2.4506774 2.8825946 -0.6577482 4.8698716 6.1442432 -3.272133 -3.1058443 0.49588984 4.5656705 -7.186504 7.853265 2.4099874 -0.7244051 4.440623 6.882304 -2.7877998 -7.303297 6.6935472 5.725873 2.4879336 0.964346 -0.010602206 6.018316 4.5602565 -2.3271813 -2.203919 -2.15021 -0.12590829 4.8384714 -7.1533785 -1.7269133 4.7055793 -6.2216754 1.8219975 4.415924 -1.4549586 -8.027109 1.342582 -2.101199 0.27736318 6.1782517 0.7504132 3.226035 -4.562022 -4.594575 -1.8730141 -5.5569587 -2.6282594 7.490994 -3.595632 7.502297 6.7925396 -5.960155 -0.49827236 0.80152124 2.3893337 4.6580048 0.018869631 2.0855007 -2.1795228 4.9537973 3.4237144 -5.162656 -3.5314867 3.4675174 1.0602213 -2.4578323 -2.7321048 4.0588927 -0.69229853 -5.2470756 3.870869 1.6726778 2.6148121 3.0957026 1.7877104 -2.1046157 2.1756563 -3.1337264 -0.8398116 1.2296212 -1.3516116 0.9923853 -0.024319336 0.100271076 -6.3567176 2.6601176 3.6840436 -1.2835027 -0.7584668 -0.20522201 -0.021200836 2.186347 2.2617643 -4.490063 4.179868 4.217578 -2.0672233 3.282676 1.3842202 -2.8762963 1.1039351 -1.1125331 -1.0038136 3.1153033 -3.5010443 -5.643707 1.744391 -7.112307 -0.9060191 2.2128394 -3.5791748 1.2157408 -2.4351006 2.827889 5.910197 -1.2618129 -3.1699548 0.624408 2.9124465 3.589877 -0.8544986 -0.17038289 2.532358 2.4339962 -1.5645703 0.8028736 0.96611774 -0.94897306 -2.2251794 4.7164426 0.31729034 -3.5647712 1.6168774 4.3911176 3.9262686 4.281175 -0.25045645 -3.474176 -1.8250015 4.0077887 -3.538177 1.4787451 -5.5265336 2.3961709 -2.7139635 -4.2459745 -0.36061078 -0.785915 -0.050339065 -0.25256807 1.6430445 4.5610523 2.667115 2.122003 -4.45252 4.2722387 6.012179 7.566136 -5.5869255 1.3620664 2.6446326 0.26487738 -1.7688723 -6.5101695 -4.1501136 -4.2732735 4.271358 5.9510956 -0.5582547 4.3434076 -0.9374005 3.0678418 -2.7867002 4.1512375 1.2290744 4.940063 -4.716504 3.3169317 -6.0215263 1.7899191 3.3911388 0.79318327 4.139686	Metoclopramide(1+) is an ammonium ion obtained by protonation of the tertiary amino group of metoclopramide. It is a conjugate base of a metoclopramide(2+). It is a conjugate acid of a metoclopramide.
102054440	-4.866189 12.041828 6.4091578 -4.3704505 0.7044285 -31.288404 2.44459 1.0874301 16.967867 10.014154 1.245732 -8.711637 -14.790226 10.065969 8.303641 -5.278873 10.752317 -13.793164 -40.812122 18.421103 -11.64813 -26.020493 -19.39477 -12.3561945 -16.15936 4.592451 4.821122 14.084252 0.46031636 -11.888906 4.522582 -4.8191504 3.5500898 16.424662 30.864067 2.1380773 -9.798691 22.79358 2.1971486 2.0015588 -17.384056 3.3513181 -2.7327986 1.3959602 -7.3123302 -1.7707218 -2.6093707 11.824934 -2.0293148 37.211914 14.554646 -5.096576 19.443363 4.317736 26.928978 -1.1982348 -6.4850526 17.606668 -5.3329883 -4.3355227 6.689119 -14.387009 1.6098821 14.196726 -8.141607 1.0083885 7.7257996 4.504866 1.8022075 -13.011369 1.6691747 6.879164 -20.17016 9.318819 -1.5357268 -10.4122305 -30.75405 20.872139 0.31643945 5.890153 -20.589092 -11.682388 -8.5463085 7.77606 10.79484 -4.883399 14.143482 4.6439056 18.282558 -7.5544505 -3.1602824 3.767841 1.8701609 6.8238516 -4.0017095 -9.060931 14.310288 3.1630406 2.6611898 -3.5133123 18.960602 -0.5302927 -24.031788 -1.4140007 10.79436 8.838335 -2.455356 0.27398583 4.0922217 12.631854 -14.414096 11.40118 1.4862217 -3.0006704 22.997152 -16.307173 -7.988293 9.874345 18.632175 16.688536 18.343409 7.5600076 -19.245012 -6.274868 13.062039 -37.97722 29.594685 15.288503 -21.044855 15.119569 3.3361635 2.9873223 -23.931381 29.94164 36.23287 6.0702844 8.7192955 -5.2393765 31.428013 23.128683 -16.364693 -0.3424378 5.367923 9.288746 39.243027 -18.714525 -14.128162 31.631233 -25.462183 4.0844836 13.495633 7.1783485 -18.057194 9.354279 -0.38897276 9.376023 30.581352 21.175829 38.612915 -7.98292 -34.069767 2.903632 -16.408094 -3.4000444 12.326549 -3.176294 45.778503 17.005737 -20.110622 3.0702183 14.836382 21.070366 12.013272 -4.303104 -6.021114 -0.88255954 27.227793 22.866611 -9.216734 -8.051231 -16.605124 4.290768 -16.62013 1.1253358 5.155999 -4.838889 1.0845695 -12.582206 7.7395678 1.4445195 13.042477 13.133487 3.3346682 10.3896055 1.5634574 12.149511 4.3811264 3.546195 6.980489 5.364198 -2.279357 -3.2587907 11.102223 24.323387 7.5240507 -5.263589 -3.6594555 0.47495848 -1.6290296 12.939165 0.95907986 -4.7433596 -10.757206 -11.048602 -7.7371063 13.161759 -5.215393 -1.2780453 10.612311 -9.709631 -4.1862187 3.6183276 -3.3009763 17.495695 -14.248194 -13.495587 -17.864178 5.923767 4.7397356 11.278719 -1.0327737 3.9798086 3.65483 -1.0628631 -2.6700997 2.967206 20.880795 -1.7097614 -25.189304 -11.113902 -3.8130624 -2.0036893 2.0055187 -7.505585 14.276299 5.3833714 3.7954428 -13.039794 -5.718105 -0.7743664 7.5579686 5.695772 -9.203073 10.0646515 11.114057 11.912571 3.3913388 -27.365871 -11.942384 4.486144 -10.826346 -11.7544155 2.346086 -6.110636 4.607593 -6.4301896 12.186389 8.314054 19.634233 -4.9747114 -1.4892609 -1.3710128 3.3646343 3.0161467 24.44304 24.792217 -4.1539106 -10.55861 15.03024 8.798799 -4.136402 -4.8136606 2.234752 0.5745782 18.524044 -14.35669 -9.812337 -7.287108 22.619068 7.640661 11.410346 -9.389662 30.941301 -2.4532251 8.884246 -26.399069 -2.9715388 -6.021932 14.325886 8.558245	Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAcO[CH2]6CH=CH2 is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol.
9547273	8.426377 10.989331 -3.045776 -1.7515576 -5.162201 -6.422302 -6.310429 0.5076411 -2.570749 9.9855385 6.2406206 -7.668405 -0.40421328 13.01832 1.681912 0.24702875 11.6335125 -1.6171057 -9.171423 6.696575 -7.7079406 -6.4849586 -7.6640697 -4.8718457 -8.587266 1.885699 3.1406026 15.938545 -0.43838778 -4.7613134 0.28568774 1.2623852 -2.1629038 6.986484 13.24823 -0.65526175 -1.0560762 2.95208 -3.930221 0.9430068 -5.51521 -0.32397068 10.783698 0.22510427 -4.295564 -3.2983186 2.7950053 -1.3090405 -1.8501682 3.6557448 7.4878006 -1.210132 4.646122 1.5180893 1.8139418 4.929093 -0.28526407 5.09759 0.5238623 -0.97157854 5.4653335 -6.621252 -4.1376343 10.077997 -2.2073042 -0.015091956 2.7024412 4.288194 2.2273433 -5.8309417 0.16028562 2.8979049 -5.5905414 -2.3202143 3.580586 -5.2551003 -4.9120665 12.729299 5.688343 4.3058124 -3.6517577 -3.1401405 -0.91437805 9.657149 3.2313144 -6.274699 1.4674703 -5.1795044 14.287067 -7.13145 3.5057151 -1.4157659 -2.761434 2.6616256 -4.57925 3.5101492 -1.1185442 -0.08420379 -4.927169 -1.2971226 3.4493587 -8.586211 -9.880943 0.42268726 5.180092 4.8449073 -7.513892 -2.3843365 -3.0857775 6.301529 -7.619648 2.9969556 1.5885255 -2.5235672 4.5275426 -7.0103736 -3.201974 -0.57694936 8.121627 9.207357 3.6699579 2.1516669 -3.6938343 -2.948853 6.362764 -10.083769 10.331139 4.327096 -4.8029766 7.035574 4.286718 0.20626695 -10.935376 1.563626 10.622933 0.69810516 4.6717796 2.9405 9.16147 7.9755425 -5.22889 0.008990645 2.4750447 7.2400684 4.6192465 -4.0551696 -7.610215 7.798822 -5.172356 -0.5263356 -2.6674187 -3.3819091 -9.531282 4.2856784 4.6103153 -4.4743867 4.949692 5.7177424 6.9333363 -4.5902696 -6.9572706 3.6785622 -5.0100718 -4.7367115 -8.491044 -2.4101844 10.538613 3.04614 -2.57903 -1.9714793 -3.5247154 4.975358 2.159181 1.5675387 -1.9403214 -1.2588941 0.8567119 7.2696233 -1.1132817 4.0191326 -0.30825686 3.7749329 -6.847766 -1.3993194 4.5364504 -0.9225784 -4.2709618 -1.7357824 3.6705718 3.2165632 8.906468 8.0735035 6.1265907 -5.2115197 -0.5899615 4.7092977 7.9187155 -0.51610476 4.2026196 5.074203 4.219297 -0.73100996 5.66916 6.9209323 3.1898592 2.8760607 2.8832176 -4.468079 3.8801653 3.8539371 2.570156 0.1596841 -2.610085 -4.8168726 3.2058837 1.4358841 1.1437813 -6.915313 0.99223703 -0.1776925 3.9055126 -2.9401476 -3.1271005 2.3292248 -3.5407016 -6.2975082 -5.263799 -0.99383384 -1.5813888 5.2667723 1.5892777 -0.8503833 6.860577 -0.38957357 2.1960094 1.8331298 4.3068566 -0.104603074 -1.4623569 -9.749744 -6.144571 -5.317424 -5.4968433 0.68120766 -4.4810677 1.6046908 0.094185114 3.0507977 -3.268534 -3.7538636 5.5628686 3.8205526 -2.2866137 3.4778361 1.6319649 6.220715 7.7375875 -5.5461397 -2.3993225 -0.25538793 -5.543052 -0.20519692 -5.2591434 -1.1790323 -8.55854 -1.5377064 4.663193 -1.9910712 5.6624947 1.094964 -3.477774 -1.5663077 -1.9018086 8.543343 3.8768747 -0.12294224 -1.1891205 0.05289817 -1.5377486 -7.897441 -12.526296 -1.3629408 -1.0129931 0.047733992 1.0904148 -6.9980454 -9.645991 -3.3618271 9.222912 4.3861074 1.6720021 -1.496268 11.061932 1.8268316 -1.7862043 -11.071398 2.8479702 -3.4022722 1.2620467 5.7033944	Calcitroic acid is a hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group and the C-23/C-27 unit is replaced by a carboxy group. It is a conjugate acid of a calcitroate.
52923806	8.227939 13.37566 5.012571 -13.690095 6.5422955 -10.722712 -8.398616 8.963484 -14.79554 10.8642 22.110294 -16.19666 6.0814834 1.3941352 0.052736945 -9.757134 0.23638809 13.575595 -25.813307 1.6117421 -8.501173 -7.714397 0.20134418 -23.928429 -11.390078 16.0322 -0.14928928 24.451523 -13.191167 -14.240464 0.856406 -11.685173 -6.4008894 10.856249 22.702808 15.290775 -6.8891673 31.5636 -3.5269053 12.61158 -3.4789567 -20.695843 -5.6070075 -7.1770263 -23.225729 3.6369953 0.46246955 3.2787278 -2.686996 9.305899 19.949026 7.4506855 16.433352 9.376239 11.931848 -17.697674 0.52213347 -2.0532632 -1.8836002 -10.63609 -1.5166728 -23.750034 2.7956078 28.327913 11.436507 3.3717203 1.5516496 -5.0256934 11.592008 -12.5604105 2.1680984 -2.8923843 -11.093789 11.902754 -2.6505694 6.972519 -8.272123 16.29382 6.2753806 6.6229444 -12.352924 -0.91316885 2.3556721 16.982162 2.968759 -1.0237955 7.3430014 6.1720304 28.921871 -14.860014 2.664455 11.101932 17.292034 -6.56974 -4.6610847 -0.9049607 6.1732864 -0.5944453 12.533205 15.579928 12.911603 9.467109 -9.83206 -1.7070816 -22.94537 11.079881 3.8272307 -2.12508 11.113081 23.722101 -14.140778 7.3719897 -23.956545 -5.8487267 5.449007 6.9279747 -10.387048 10.396555 14.387585 20.021187 31.266388 4.1165905 -9.858176 0.82044256 14.301627 -44.89837 23.227879 30.251526 -1.4347237 21.93116 25.213202 -18.619637 -10.789386 10.063988 17.808422 -4.32577 11.186677 4.407342 29.951433 4.758441 -13.084671 2.8292286 2.9173062 9.3189535 26.24241 -34.31391 -7.491558 28.141434 -20.43264 0.9183954 6.2967315 -0.13505983 -20.983074 4.656047 -11.234016 9.777542 7.356451 24.92885 35.386497 -4.4201784 -21.971516 10.412109 -12.63607 -15.412818 22.076212 1.0262632 9.672499 23.6179 -10.828794 17.305153 11.822594 21.947618 -1.7579594 4.341808 -3.7530577 -0.06398146 34.58326 8.600602 -21.816187 -23.523352 1.5910499 6.303125 -10.822328 -3.691789 16.64849 8.89341 -7.6057687 1.3257892 10.335294 17.093006 7.323179 30.50817 -3.073056 -3.427339 1.400679 5.168685 5.2898436 13.535967 10.450694 5.597738 -13.040633 -0.79716915 6.9912868 4.3795624 9.754587 -11.943113 1.1270597 -4.6348257 3.3402216 1.3231437 -12.223324 -1.2648441 11.295343 -20.654295 -0.5799283 -2.551697 -6.969271 -3.9690561 21.247213 -8.196366 -8.632104 16.857098 -13.183366 7.9650183 -39.43571 4.0271583 -15.353897 -2.9671009 -10.123032 13.6149235 7.7606664 7.5010695 -8.760094 -13.481335 5.8288884 1.2644544 27.06704 -2.8667135 -14.90267 -3.504925 -2.281568 -3.7289357 7.954778 -8.238617 6.543184 8.84281 1.571387 -2.3525236 -6.958045 21.670486 12.869909 2.5553362 0.7629629 2.548153 5.7513676 -7.2500353 15.11066 -15.129684 -16.765821 -11.617555 8.688731 -11.532561 -3.3404648 -12.295565 16.815914 0.44717482 6.1901975 -13.228411 17.59939 -7.3366904 -12.65143 -5.7728443 5.169374 3.4694724 3.5659964 29.187294 -6.0785685 -9.130327 17.664948 -10.173878 -9.055749 0.16597594 -11.408145 -1.6208367 19.15305 12.332928 6.4604535 -8.183201 13.042663 12.224074 16.258335 7.2039185 13.598266 -3.672875 13.790747 -12.5476885 4.6546702 4.9281783 6.376993 10.550353	1-octadecyl-2-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-40:4 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It is a phosphatidylcholine O-40:4 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
59558935	-3.3664448 7.987619 -3.5830274 -4.8975987 2.3952408 -9.994064 -10.58758 3.9122827 -5.766559 1.8546432 9.6950445 -9.375159 1.2065127 10.057536 4.7006016 -3.3527017 1.2802318 -0.69807965 -16.098692 8.3841915 -9.86467 -3.3957746 0.12663169 -10.312984 -2.0274043 -0.909258 -1.8434772 9.731762 -0.49944025 -7.4526978 -0.077180386 -0.828806 3.546427 7.342456 1.0814849 6.163512 4.65892 4.521867 1.2095702 -1.7755482 -3.9176285 3.6567352 0.59064424 -8.686589 -2.6014287 -5.6756816 10.715676 -7.6643734 -0.0034183785 5.7145925 10.495579 1.4886181 5.860878 4.0482755 -0.7835233 -0.11004808 -3.4928894 -7.2795696 -7.7421947 -0.2318317 -3.5528076 0.050760932 -0.24797896 5.1090493 -2.7045069 3.79845 0.9365366 -0.7583505 -0.51149243 4.1826587 -0.23356678 3.8520455 -3.3681746 2.3147368 -5.953997 -1.005939 -5.71625 9.39851 10.346092 10.119494 3.5870795 -4.6067686 1.2614132 -1.2758234 -1.2779377 -2.861607 1.5900353 0.42661637 12.59278 -2.0481207 -4.723521 -11.701727 -1.027462 1.923512 2.1121173 2.363345 0.618228 -1.1151681 -7.0592866 1.5531341 -1.575254 -6.4123087 -6.396505 -3.3830113 2.4983525 3.3871746 0.79129726 -5.073558 0.03485559 3.1970413 -5.195171 -6.208148 -7.5769153 -3.8871899 7.0878863 -5.4628043 4.1110783 4.950324 0.031958036 7.3457985 5.220861 -3.6855562 -7.798918 -3.277698 10.63704 -9.819522 10.724428 9.086257 -1.1152694 1.3064796 9.775562 -0.85493404 -14.175321 6.5037107 10.690674 6.605887 -3.6012783 -7.9589925 2.776168 5.2045245 -3.9611876 -0.43972883 -0.6032578 5.2326837 13.934566 -11.068445 -1.7129527 3.3892264 -9.07471 1.2425652 11.4271555 -7.251844 -15.157616 4.113986 -1.5212463 -2.2969813 6.1613064 0.089544594 1.1990746 -10.968845 -0.92499983 -2.1415153 -6.652716 -3.7005463 7.18133 -5.7585025 17.180075 7.328244 -5.0031085 -2.480666 0.2452422 -1.7245771 10.872069 -0.7189422 6.521606 -7.6501904 7.6627674 -2.156045 -9.256649 0.28935856 10.086966 0.548664 -7.3609505 -1.9577367 7.0769773 1.0472656 -11.802654 6.5406656 -2.3912792 -0.0057595083 13.345441 -2.6667 -1.537389 -4.015254 -5.076771 -6.124938 4.439785 -1.1433318 -2.0643945 -0.60303086 3.111945 -11.232924 2.7755232 3.6647065 0.9193627 1.3336799 -1.3516072 -1.4498761 8.274559 3.9341798 -5.0074973 9.597952 4.7481465 4.662651 8.935722 5.151685 -4.7383227 7.292025 -2.6531796 -3.4418957 4.849691 -14.9333935 -11.197807 -4.8276963 -10.623124 1.0962552 10.292885 -5.0693483 3.5563753 -3.0151274 5.6445665 15.930673 2.4956806 -4.90438 -3.114144 1.5973402 -2.6368577 2.371215 -0.13431232 0.85838866 1.4870484 -6.116268 -3.6291125 1.8778846 -2.0870197 -3.0888815 6.1408877 1.1822494 -8.976848 2.5341868 1.5308481 7.256187 9.277311 -1.3005657 -8.802137 -0.3068521 4.7553 -5.7542057 3.0797906 -8.403796 -2.0914865 -1.253816 -6.1351304 6.1871586 -9.065522 -0.68210065 -3.7501023 1.0925076 1.8270828 6.764326 4.712334 -4.5276976 2.2480426 11.082187 18.796007 -7.749321 4.7542353 7.224932 0.7610337 -1.9787819 -11.57317 -10.600684 -7.540693 11.788989 3.6897368 -1.0255675 6.3128176 -3.7773852 5.36485 -1.5455444 2.726238 2.526662 9.614758 -6.585191 3.8682241 -7.1322002 1.1689287 4.4457884 1.6442554 4.816284	2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide is a member of the class of 1,3-benzoxazoles that is 6-chloro-1,3-benzoxazol-2-ol in which the hydrogen of the hydroxy group at position 2 is substituted by a 4-({1-[(2-fluorophenyl)(methyl)amino]-1-oxopropan-2-yl}oxy)phenyl group. It is a member of 1,3-benzoxazoles, an organochlorine compound, an aromatic ether, a member of monofluorobenzenes and a tertiary carboxamide.
92136168	-6.0301123 18.106749 8.674848 -8.6666355 -7.690241 -37.751163 2.451965 -1.0757824 14.795828 9.360679 5.4803357 -10.142483 -14.547865 4.1409464 4.7265143 0.58846265 12.163817 -12.642436 -42.59814 23.856865 -13.430875 -36.891262 -22.523108 -13.284596 -12.155241 7.4310317 11.517285 15.562593 0.51282334 -16.194237 6.6136427 -13.628 1.7988901 20.072462 27.921364 7.918578 -11.812958 21.762001 -0.2546757 4.6627345 -21.523924 9.803054 4.5367975 -0.79260564 -9.432278 0.52271473 -1.72623 15.899547 -10.899551 35.398426 18.558271 -3.1789472 17.687582 7.4909496 21.7906 4.221272 -1.9119507 26.150694 -5.4685073 -7.6344256 13.701039 -16.44398 7.528849 19.711334 -14.039847 -2.1037836 16.135138 6.38443 0.4294619 -11.26175 1.4379199 11.076531 -23.139828 3.6392624 -1.1220636 -9.498859 -26.124147 19.627737 2.2446132 7.8531184 -21.747927 -17.692526 -9.607881 8.14453 14.690149 -10.5490675 15.544867 7.8231645 21.921783 -1.7074593 0.5519811 -2.0495434 -1.0234303 12.308844 -3.5424712 5.38081 15.30832 2.8974288 -8.227906 -7.536118 20.546713 -2.5111053 -27.836115 -8.704784 14.322737 2.3495824 -11.212993 6.743278 0.8073127 16.277071 -14.84741 3.6694946 1.9352413 -2.5328534 28.693665 -17.543665 -10.561946 13.655061 18.069534 15.224331 11.4887905 7.0697393 -23.379 -7.123804 17.14208 -29.625782 27.112516 24.366098 -20.36571 16.434572 1.5765926 15.001557 -32.81486 30.69641 41.368996 2.0690343 4.6739993 -4.8741393 42.738132 22.10556 -13.030008 -2.0819058 5.2467136 13.662654 39.663506 -26.2488 -14.993765 31.08991 -18.265852 3.0635514 8.134541 11.271553 -23.574839 8.2925005 7.63137 9.178878 38.277542 22.485521 36.268623 -10.311551 -34.83517 -3.4864395 -20.011137 -3.47667 5.8249083 -8.257788 51.132637 12.102749 -24.99589 2.2744877 11.883394 19.289501 18.805517 -6.538606 -9.204934 1.4378937 37.319088 32.814575 -11.573287 -7.4120727 -15.444112 -2.4192877 -22.743494 9.96565 5.85533 -0.40840882 2.5012608 -7.817428 11.044615 2.2852814 18.509642 14.1559925 8.453283 5.3872232 2.4437218 14.617279 14.207176 5.8589416 6.7437963 1.635858 -1.2665308 1.5756714 12.654903 24.470884 10.66927 -3.5481412 3.949982 -2.0637097 3.0450094 14.414208 10.987272 -3.1425717 -11.393599 -3.9808924 -1.7070938 13.388758 -11.30829 -3.1206892 14.981326 -6.53426 0.0043488666 4.7921414 -7.0087967 23.161554 -18.916971 -13.723969 -15.7809305 15.714308 -0.86414325 13.956674 2.2874796 5.9196577 -0.6655056 -0.2973659 1.2445772 -1.8910636 15.405243 1.8401548 -28.947021 -17.85605 -1.1661278 -0.3139142 -3.8080187 -4.9340415 18.174873 -1.3405567 -1.5442896 -9.48881 -10.057484 -0.689829 15.165025 7.356482 -10.646071 11.434825 8.416576 8.721311 5.808703 -22.376463 -8.940323 6.020824 -12.000405 -16.55619 5.3708754 -0.61137253 4.6888247 -6.8111806 14.810592 9.321844 22.363432 -12.001308 3.5176876 4.855436 -3.5687716 3.839596 30.188086 27.292398 -7.287397 -13.377686 8.525037 10.660517 -4.1109996 1.8206582 5.6676464 2.2871332 20.366083 -15.317524 -12.762212 -1.4427197 22.674004 4.158165 18.502234 -20.424234 38.40793 -7.9240775 2.0495765 -37.108135 -5.668106 -8.20466 20.360521 13.292522	Alpha-Neup5Gc-(2->8)-alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino tetrasaccharide comprising two alpha-N-glycoloylneuraminyl residues, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide.
9548580	-0.605679 2.6624017 0.04155174 -2.916179 -0.14834698 -6.2183347 -2.2200022 2.3487377 -2.5753822 1.701672 3.5109258 -4.119673 1.4056686 2.6131337 1.1546545 -1.3339086 -0.1141969 0.50567496 -5.3656507 2.298236 -4.7014127 -4.053344 -1.2806802 -5.120848 0.21676725 0.66980046 1.063478 3.474792 -2.0154636 -2.4104867 -1.236959 -3.2067845 1.1302545 1.0678778 0.30105728 2.1527054 1.0281683 1.4271657 -0.30904335 3.0833404 -2.2029264 -0.31614307 1.6029758 -1.9033889 -1.913202 -0.7485149 3.0503957 -0.639037 -1.7169282 3.241299 4.5078034 1.617263 1.3901899 2.6927776 0.35742706 0.022044972 -0.83589625 -2.0421398 -1.9297125 0.27034524 -1.7646013 -1.0060037 0.19781956 0.60616547 -0.6555471 1.3509525 0.9622305 -0.79089737 -0.4756273 1.0640305 1.3237824 2.3731394 -1.3454006 0.5919181 -2.383207 -1.4016426 -2.5078735 1.9287236 2.0233724 2.9870555 -0.39546573 -3.070758 0.095491655 -0.8356252 0.33101794 -1.5748769 1.1932322 1.1641767 3.3261213 -0.40524447 0.00020764768 -2.9210413 -1.1720031 0.3565374 -0.23852248 1.081391 0.35585928 0.008269474 -5.145994 -0.059011467 0.8969586 -1.371441 -4.0123196 -3.2890952 1.9070748 -0.11451215 -0.8811782 -1.422657 0.9596853 0.6615735 -2.2427592 -3.287847 -2.4251978 -0.3474907 3.6438305 -2.029323 2.9536486 0.06474082 1.6531994 2.9574442 1.6440922 -0.33288458 -3.6727114 -1.1990964 3.6162632 -3.3536024 2.3318012 5.8699417 0.27435237 -0.113113396 4.042597 1.0747983 -4.4052205 0.67877084 4.040958 1.8946383 -1.093199 -2.5144444 3.9729896 0.63666546 -1.0652646 -0.1900526 0.24329692 3.9553475 6.706487 -5.184154 0.3156175 0.93117183 -2.6860678 1.323616 3.9336998 -1.9301326 -6.6776986 0.15471646 -0.82598126 0.68347067 3.7191339 1.1560572 1.0567604 -2.646169 -2.615296 0.6013826 -0.77941936 -3.4233785 3.1946297 -2.638666 6.6411414 1.4157602 -2.0847833 -0.9735384 -0.54317623 2.2789078 2.816002 -0.57759035 0.8953845 -2.124559 4.5388803 1.2877939 -3.7317123 -2.9282904 4.9394045 -0.7251365 -4.974468 0.28123754 2.7134697 -0.1721767 -3.730114 1.1574032 0.11641109 2.0438733 5.021584 1.7585557 0.14712453 -1.6641704 -3.616974 0.31910372 1.7758031 0.97310084 -0.6079166 -1.9195662 -1.2539849 -4.299702 1.323312 1.6104048 0.5309826 -0.5943331 0.60422736 -0.09491457 3.9973993 2.2923124 0.17994413 1.9938972 0.5615889 0.65455616 2.1847513 1.1163005 -3.8965347 0.31781462 0.69252354 -1.969619 0.60890913 -3.0571375 -3.5573418 0.13830106 -5.3902154 0.02817528 2.5093007 -0.26077557 -1.7704692 -0.31544772 1.1130098 5.092413 -0.025636226 -1.561056 -0.18480009 -0.6054889 -0.0023439378 -0.12673499 0.06435411 -0.44661564 0.98218894 -1.3633903 -0.9946425 -0.434942 1.9949132 -2.1007435 0.43784833 0.28612345 -2.5960915 1.7488842 1.9330746 4.0478754 -0.022880387 1.7344574 -2.8959866 -0.60731477 2.8089254 -3.2242131 0.15980184 -2.3544798 0.42621383 -2.5501702 -1.8796636 1.0531008 -3.255237 0.19046104 0.22427097 0.64109707 2.3031836 0.63350093 0.9119747 -0.055755198 0.17169817 4.9899063 6.220635 -1.2439368 2.1654947 1.8460093 -0.7734941 -0.18341616 -3.511436 -3.6056068 -3.2516387 3.2865067 4.1880064 -1.591684 2.0209463 -0.15855761 3.6545496 0.36486655 3.7710533 0.8284098 4.0252256 -2.5619307 -0.23739216 -3.0833545 0.62750375 -0.8286192 2.4147267 1.644978	3-(4-hydroxyphenyl)lactate is a 2-hydroxy carboxylate that is obtained by removal of a proton from the carboxylic acid group of 3-(4-hydroxyphenyl)lactic acid. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid anion and a 2-hydroxy carboxylate. It derives from a lactate. It is a conjugate base of a 3-(4-hydroxyphenyl)lactic acid.
47471	-2.3135514 9.761617 -3.0226295 -5.4697723 4.2215805 -9.263779 -14.000724 3.8167405 -4.966499 1.0666761 10.503785 -9.217366 0.8902952 7.448935 3.1108956 -0.5750735 -0.5666097 1.728484 -14.75041 7.045437 -11.026612 -3.2143068 -2.4912896 -9.087215 -1.7963791 1.9192414 -3.6519947 9.712334 -2.083509 -7.5644345 -4.2146235 -4.8528714 7.232158 5.864348 0.3791363 7.8944845 4.651866 3.1900136 1.565295 0.16307469 -6.297947 -4.387287 4.9172907 -4.220587 -5.721567 -2.7603574 11.305972 -8.740782 -4.0242457 1.9557127 9.143967 1.1555607 8.783399 5.1277366 1.6498913 1.34142 -4.0321455 -6.1659427 -8.482566 -0.28727326 -1.0797669 -1.8137201 2.0045981 5.5993524 -1.340024 3.9809601 0.8273592 2.1198244 -1.7111714 3.6604176 0.9832349 4.8379188 0.3356595 0.15683858 -4.428291 -0.7956301 -1.7459952 6.4560423 10.351482 7.8217945 1.8518386 -4.508776 2.3729162 -0.5691411 -2.2116838 -3.3498373 2.5681915 2.0524833 11.019412 -0.870591 -2.0226293 -7.6198273 2.0048628 1.8223794 -0.97603667 3.948191 -3.5014815 0.95763105 -8.739447 1.1832165 -0.02949645 0.31650385 -7.6746635 -4.794839 1.896686 0.72033024 1.2552552 -2.570967 1.8990008 5.341566 -4.613161 -9.161094 -5.574363 -4.0034037 5.5886345 -4.3492365 3.1786354 2.8728828 1.4117868 6.362496 4.2613454 -5.0395975 -9.38679 -2.903226 7.273666 -5.7707353 7.5486345 7.567438 2.0475512 1.1782867 4.6202974 -2.9777606 -10.624956 7.0554953 8.365726 5.340358 -0.25327888 -6.0827794 6.9076395 3.3265502 2.6501586 1.4503341 2.7347736 3.2310157 12.35707 -12.539218 -3.1507127 9.273585 -9.042717 1.5940847 11.096336 -5.314755 -11.390353 -0.50445515 -0.034565568 0.7067331 7.7900767 1.1090982 -1.3787435 -6.436876 -1.1151582 -0.7841399 -9.602794 -4.3354015 3.702178 -8.278069 18.420101 6.7036686 -5.955396 -2.871796 -1.9700289 -1.7607396 10.071346 -4.696672 6.723152 -7.1373367 8.402055 -3.9001493 -7.682386 -0.94622564 8.16931 0.1710479 -6.691048 -4.0429597 8.426986 2.9354134 -10.163304 4.6836057 -2.4686327 -0.6994341 15.229545 2.15324 -2.647639 -5.0295258 -8.284454 -2.398184 2.1997201 -4.434467 -1.1694064 -3.7855058 2.1223147 -13.02116 5.206695 3.5006406 1.4949324 1.4574254 -0.2166382 -3.7073374 8.957625 2.9855657 -4.644082 10.046159 5.656581 4.64324 5.920578 0.8286764 -5.14004 2.5201292 -3.1228867 -1.6587718 6.696576 -15.651385 -8.43007 -4.1362495 -8.7013445 0.2598552 8.509208 -10.891183 3.257579 -5.9161906 4.4292393 11.85909 4.0121474 0.3298418 -1.2710987 1.0512809 -0.21195169 3.689393 -0.08391129 4.631456 1.7687407 -10.335821 -5.123844 3.267948 -0.9359023 -3.1155565 9.260523 0.39696664 -10.072461 1.0640653 3.836034 8.67097 9.0099745 -3.6869738 -7.6361856 -3.1402383 6.3033566 -5.6641746 -0.9764777 -8.969206 1.1953793 0.31633097 -4.996867 5.539915 -7.0531325 -3.6778286 -2.008491 0.7396945 4.009724 6.3518624 2.4431107 -3.1319244 4.0445943 10.513331 18.089872 -7.787811 6.0204167 5.4981065 -3.8763914 -0.83487517 -8.911604 -10.203588 -6.819505 8.377645 5.8008037 -0.3040581 4.0854278 -3.5146396 3.0896761 -1.6286712 6.21765 6.3877573 5.1673365 -9.296047 7.951551 -1.3364224 1.948903 3.975719 1.4438963 1.9169569	Butoconazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of butaconazole and nitric acid. An antifungal agent, it is used in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is an organic nitrate salt, an aryl sulfide, a member of imidazoles, an imidazole antifungal drug and a conazole antifungal drug. It contains a butoconazole(1+).
56927995	6.19136 8.973407 -2.4956222 -5.0688877 -9.921376 -8.788937 -6.082041 0.04147768 5.8364463 9.771415 8.004912 -4.3281603 -0.37144524 11.358161 2.848347 -0.25665224 15.038453 -4.7312202 -17.08475 4.959165 1.5014288 -15.91217 -7.0975647 -0.90667117 -9.943932 -4.1352344 3.470065 17.318663 0.6677046 -8.649382 2.2395458 -2.194367 -3.8893852 8.366492 13.6885805 -1.1799202 -3.0468466 9.385689 -0.7780103 -2.900318 -3.797161 10.786556 9.639071 -8.292526 -3.4068584 -6.850145 -0.21385103 2.1113207 2.340169 11.491345 10.302283 -9.962538 7.2429338 2.563641 8.989687 4.1232357 -4.608286 3.5656667 -4.50514 -1.1463333 6.0298257 -4.7826123 -2.8421016 17.054745 -9.056165 1.2190441 7.281604 3.1533668 4.30305 -2.7146063 -3.1475606 6.434902 -13.668454 1.32299 1.4302976 -3.3868558 -14.492581 11.156442 5.541976 8.469821 -9.071398 -1.7520936 -1.1195245 10.685356 1.808367 -7.4341407 4.634544 -6.0371 13.892895 -5.1399975 -0.054008126 2.0564628 -2.2488627 5.2864 -5.21178 3.119079 8.663995 3.5919752 -1.9481407 -8.103521 5.82381 -12.13773 -10.760632 -1.3431509 5.013936 5.584727 -6.459244 -13.578983 -2.8369768 8.964471 -6.9702215 2.306451 0.64925236 -2.6920722 10.329797 -7.257057 1.064759 3.4411964 7.665085 8.330838 1.5926015 2.1554604 -1.2235706 -3.8797147 6.8239923 -16.43488 14.346029 4.274608 -3.8060029 11.281446 5.2294245 2.4562902 -15.163279 9.613851 14.200461 4.4606204 3.2361927 3.0450933 13.732541 14.589448 -6.0821843 -3.0586321 -6.2335157 2.4906607 10.870243 -12.599103 -6.2309213 8.666575 -10.330822 -0.6621692 -2.1674376 0.9007614 -16.286367 3.5807576 6.2400126 -2.135973 9.453512 9.266195 11.795261 -7.9672236 -15.040119 3.5652115 -3.9390779 -7.343547 -8.755067 -0.56982404 16.413872 12.136738 -16.825924 -1.8790408 4.942646 13.482505 1.5832497 6.8747396 -4.6923776 -4.741206 6.1857824 16.028929 -1.5043472 0.26300383 -1.6444235 2.4602482 -10.992793 0.04512684 0.20667912 -4.1194396 -11.224645 2.1643226 3.845117 1.9676 8.341054 9.168096 3.114776 -3.3302088 5.6706457 -0.016815007 10.348267 0.0996621 1.4245474 7.7960396 -1.135447 -2.2441244 4.3441505 12.102178 2.1710112 1.5086215 7.331846 0.88071704 6.9349036 9.15064 2.3205256 -1.0563055 -6.1658716 -9.648618 0.50223714 6.5277767 0.092138484 -1.0587757 4.999304 3.0764613 1.3777624 -1.4492586 -5.79299 4.7854085 -5.3156676 -5.9123898 -4.2512836 3.9256 2.9271061 6.813361 7.377744 5.3039875 1.4666462 -3.6728952 1.0493484 6.711552 6.242001 -1.5710254 -7.137833 -9.390083 -3.525786 4.3192763 -3.4469318 0.087673604 -3.2464378 -4.855468 -1.0986714 3.3140054 -3.7735105 -7.625821 1.1090497 3.377721 -7.0195255 -0.18432243 2.1704807 7.454933 1.5115191 -6.6571426 2.2899172 2.6978605 -4.7055345 -1.8558859 -3.2033145 -5.030361 -7.0526714 -0.047991768 -0.5245272 0.960938 4.9754744 -3.409076 -0.7515314 -4.7283363 0.5989313 11.145076 5.7977514 -2.644473 -2.0946116 -0.5399873 1.9299054 -3.516222 -14.802589 -3.3926148 -1.5516939 3.0357487 -0.102613226 -8.976276 -5.1440015 -3.086127 9.653986 3.6861284 6.8040924 -3.4914129 18.344296 2.005302 -3.7388835 -19.113148 2.432567 -2.9250789 2.6228108 9.295395	7beta-hydroxytaxusin is a taxane diterpenoid that is taxusin in which the hydrogen at the 7beta position is replaced by a hydroxy group. It has a role as a metabolite. It is a taxane diterpenoid, a carbotricyclic compound, an acetate ester and a secondary alcohol.
500	0.019809902 2.5215077 -3.4201074 -1.5177163 0.9193886 -4.1242857 -3.725489 1.5966895 -3.5676615 3.8501096 1.5164342 -5.890658 0.4660223 -2.3770955 -1.0208299 -2.5520935 1.6641436 -1.0906862 -6.2242374 1.456107 -1.218162 -0.45465863 -1.2516778 -3.6310604 -0.26488024 1.0737946 -0.28472832 2.8970582 -3.2478848 -3.7880447 -1.1385708 0.06384757 0.42263615 3.4833424 1.2728953 0.21680987 -3.4984293 2.7151496 1.4985923 3.279993 -3.011073 0.42260832 -1.5340048 0.17478468 -5.121259 -0.8449487 -1.1512661 -0.27300033 -2.321443 1.9363875 0.93212914 0.75040585 0.8887424 2.2799163 1.19818 -0.2627516 -1.1305712 -1.1534063 -1.2988969 -2.3131278 1.5515172 -2.8176823 1.9975704 2.3776002 -1.1799198 1.5778224 1.9951855 1.6442964 -0.39547992 0.9772912 2.881022 2.0097299 -4.430552 0.3074916 -1.3772702 -2.0176544 -1.2050021 0.1811907 1.1887014 4.0328927 -2.3593411 -3.1290336 -4.176632 4.0978928 0.864697 -1.3349241 -0.2978281 2.138843 3.159728 -0.81642836 -0.8435152 1.9862938 -1.0978947 1.6163503 -0.97638506 -0.7488472 -0.42173582 -2.7149148 0.28235075 1.5493846 1.9103457 0.98260355 -2.7924871 -1.0258448 0.32678053 -0.35581744 1.2864583 -0.17055103 -0.15400407 2.2215266 -2.0337644 1.698314 -2.9772177 0.3227963 1.770313 -1.7769537 2.1952014 0.672633 0.049727134 2.7719905 1.1913495 -0.6168213 -1.9417254 -0.1028301 -0.42672104 -2.1859071 3.1858284 4.3284945 1.1709177 1.2646549 4.236651 -1.3340068 -0.50084305 2.4347265 1.0093057 -2.3875768 -0.51616347 1.1170158 5.8511 0.49957222 -1.241401 -1.2731493 1.3347564 1.8746853 4.570753 -4.0226603 -2.803884 4.5273485 -4.37594 0.66091657 1.8193971 0.029501319 -0.95018667 -0.0018976489 -0.13920887 0.9182471 3.5408118 3.733005 4.5659046 -0.83585715 -4.7763004 -0.27343315 -0.8391899 -1.9554383 2.4469757 -2.0108798 5.193846 2.1739907 -1.3907812 -0.06912309 -0.9605193 1.6238302 1.3776969 0.746188 0.39001614 -1.2394876 4.5493646 2.2942727 -3.575292 -4.919581 1.9056227 -1.2914153 -2.89321 -1.0944443 3.4034226 2.0646632 -1.7480196 -1.4986658 2.4564972 2.8244002 5.682147 3.7022972 0.52721024 -0.27726394 -3.886143 1.9157462 2.3074222 1.8108294 2.3855987 -0.90780413 -3.6398156 -2.788932 0.40713117 2.6094246 -0.35402334 -1.7423573 1.3485634 1.7832086 2.0527902 1.7297165 -0.9888339 2.1059828 1.32209 -2.7648823 2.6175747 0.3376621 -2.2952673 -1.365591 3.02872 0.073302925 -0.45721608 -0.2674538 -1.8091593 2.663345 -5.581578 1.646816 -1.7422814 -1.3812647 -3.9680882 1.9343895 -1.0974138 -0.043576654 -3.429636 -0.7322308 -0.08945601 3.11303 3.2809668 -0.6860908 0.038323686 -1.0683868 1.0715389 0.04833225 -0.39095724 0.86816543 -0.3662237 -2.2141864 1.7895551 -0.29478154 0.3789236 2.3840477 3.6766565 -1.0796833 -2.3811219 2.5309958 0.6125064 2.551466 2.296893 -3.7700043 -0.7595083 -1.7363992 1.5063019 -3.3858342 -0.7042197 -1.5003787 1.381459 0.33144775 0.6117167 1.6904343 1.830295 -0.859459 -4.2830067 0.5853814 2.807634 1.446389 -0.16171172 1.6736234 -0.8282823 -0.09966299 0.0807503 -0.1545515 -1.5548121 -2.3657603 0.67929924 -2.4989219 2.606672 -1.351589 1.2833117 -0.472545 0.8423544 -0.85442936 3.4027045 -1.9932473 1.5415014 -0.24646932 0.79853433 -3.1039906 1.7128162 1.0645444 2.7178757 3.0626264	4-guanidinobutanoic acid is the 4-guanidino derivative of butanoic acid. It has a role as a fungal metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a butyric acid. It is a conjugate acid of a 4-guanidinobutanoate. It is a tautomer of a 4-guanidinobutanoic acid zwitterion.
7009567	-1.0481666 3.1219978 -0.36382866 -4.7955475 0.56081116 -6.589247 -0.08303365 3.1137607 -2.9528 1.5303205 2.0468614 -6.649105 0.5108445 -1.3526715 -0.9954987 -2.5852787 -0.1234507 -1.5365787 -6.97441 4.08038 -5.5471063 -5.7170424 -3.3819208 -7.076755 -2.0421705 3.9836879 2.3483586 3.4115236 -3.7754023 -6.765617 -1.266901 -2.8206966 1.6184688 6.8565 3.43452 3.8742864 -3.498059 5.2309794 1.2257867 7.332393 -1.6279901 -0.88757205 -0.24281386 0.7609267 -7.538813 0.43699104 -0.34251833 2.1359766 -2.6630034 4.5736885 3.6951187 0.98961586 1.1085131 3.9266133 5.1354065 -0.5694325 1.9517891 1.304386 0.20432293 -2.426853 -1.522604 -5.062573 5.1499557 6.9509454 -4.550857 3.109922 2.4891624 2.2848294 -0.66168696 1.2666513 1.7261462 3.8706172 -5.3627453 0.39141694 -3.2550604 -1.259375 -3.4737961 -0.458152 -0.33756623 3.1546597 -6.4864683 -2.5210135 -1.5492307 4.7746124 3.3118272 -3.5632617 -1.6202352 3.5711827 3.5794296 0.37085873 -0.7854365 2.0137043 0.31916624 4.557313 -0.6317008 0.6047745 0.3134946 -2.0239687 -2.0809982 1.5551207 1.7556008 3.2071314 -2.3048296 -2.440556 -1.6396774 -1.431135 -2.0026796 1.0430542 -1.0329082 4.5693836 -3.463347 -2.2219803 -5.2650933 0.6051853 -1.3207443 -2.5657907 1.7491074 3.481162 2.946999 5.034319 1.3912202 1.7031704 -3.5567954 -1.4792507 1.9038639 -3.84386 7.7486978 6.593443 -2.191403 1.024624 6.7776065 1.1214161 -3.8107512 5.3784633 3.9942582 -0.9624612 -2.19931 0.51612335 10.624905 -0.073160574 -0.95640177 -0.28328323 1.6684872 5.915366 8.2902775 -7.218839 -2.6477869 4.695774 -4.342864 1.6671236 0.9728639 -0.8822868 -4.4949837 2.2189589 -0.70547587 0.38428125 4.9832864 3.910974 6.1799655 -2.308945 -8.393873 1.1436726 -2.232893 -4.881807 1.1402569 -4.822369 7.5357037 4.757318 -4.226272 0.9066601 -0.991359 3.5191214 1.1048703 1.2282887 -0.32134977 -2.447188 10.640098 6.2534733 -7.267992 -9.081777 4.8285904 -2.7621179 -4.7580323 2.2759185 5.5978127 4.205279 -3.4960582 -1.1557039 3.393242 4.2395005 6.1151013 5.6673737 1.7725991 -4.497091 -2.5542624 1.3070756 1.0107597 2.619339 2.4825418 -2.5748975 -5.4416246 -2.1087093 1.5492991 3.7288952 -1.7510076 -2.3315473 3.4049556 1.4678708 3.703193 2.5531278 -0.07131499 0.92364 0.559145 -1.4535391 4.0785255 2.096283 -6.4624066 -0.7857932 4.7939796 -0.13951552 -1.4406382 3.7970574 -4.232113 3.5871055 -9.922031 0.87200886 -3.016381 2.484563 -4.9330373 3.7255428 0.9568942 2.8772666 -6.2662625 -3.3192823 1.3524187 1.8741697 4.047635 -0.15041956 -1.0570178 -0.024913207 1.965816 0.89023733 0.6235745 -0.90645456 1.0562592 -3.8476853 0.8683065 -2.6208072 -3.8919 1.3623993 5.8696647 1.6839046 -1.4519324 2.7252183 -2.0201023 -0.27182335 6.795345 -4.720983 0.11727895 -0.5979958 1.4281654 -5.195891 -2.4506629 -1.765449 2.183844 1.104718 5.078434 1.0251068 6.0398893 -3.248635 -2.2997856 -0.2988452 4.5808973 5.1416564 5.43223 0.14477761 -1.5399861 -1.0984787 -1.3996025 -3.0872383 -4.8753915 -0.65942836 0.46350116 1.3912685 5.636575 -0.3704098 1.0612648 0.7458335 3.8396847 0.10995998 9.4600935 -1.592752 4.0730047 -2.7681258 -1.4381622 -5.502598 1.2821352 0.39701605 4.7436247 1.8309035	Gamma-Glu-Met is a dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage. It has a role as a human metabolite. It derives from a L-glutamic acid and a L-methionine. It is a conjugate acid of a gamma-Glu-Met(1-).
45480556	-1.6741648 11.5017805 3.3858032 -4.50662 -6.54993 -17.874582 -0.07658683 -1.1754808 7.2629547 3.6888673 1.9020159 -4.1979704 -7.9418354 4.1105456 1.7517498 1.1213152 7.674292 -3.9968414 -21.840467 11.536032 -5.4643197 -16.87784 -10.400548 -4.904637 -6.131892 3.856827 4.5108643 7.7583838 0.47567123 -6.568531 3.562314 -7.185115 0.5963739 9.765691 13.86977 2.468586 -4.3156195 10.406688 -1.8374379 1.2006273 -11.0254135 6.185837 3.943694 -2.2373915 -4.5009594 -0.97444534 -1.9096756 7.480461 -6.011823 15.247369 7.3187933 -2.280126 6.520558 1.8878042 7.0186524 5.783138 -1.9374251 12.862511 -1.8425564 -2.983717 6.6826563 -8.5717535 2.6392174 13.285778 -6.5965548 -2.8936865 8.004989 3.720197 0.59074724 -4.882148 -0.8135375 5.000593 -9.649881 1.4121175 1.360756 -3.1138897 -8.970801 10.81554 1.2143663 5.5485015 -8.326894 -7.3308516 -2.612425 3.9834743 6.2283244 -6.2866864 6.7688212 3.618523 10.005769 -0.8880365 1.4891016 -2.6000218 -2.494403 3.2328424 -0.92190284 4.045897 5.9151773 1.5797653 -4.4259167 -3.6650748 9.378964 -3.014088 -12.001508 -3.455384 7.943814 2.8218255 -4.0549693 4.055658 -0.39300692 5.4065175 -5.765953 2.3626008 3.2224078 -2.2822053 15.489268 -7.943327 -5.583982 5.070567 8.537886 6.533271 3.103911 4.379936 -12.715767 -3.438818 5.909518 -12.9917145 10.034908 11.654869 -10.436621 6.6920705 -1.1500612 6.3303394 -14.93136 11.304055 21.132092 1.0946023 2.5988693 -1.1405358 19.60839 10.075343 -6.048877 -0.79340017 2.5127113 5.0566306 16.502567 -12.867486 -7.9898415 12.784599 -7.5511575 1.0050207 2.7168097 5.785024 -11.548492 3.4146123 3.1726851 6.316659 18.206762 10.427097 13.912361 -5.2207947 -13.103119 -1.8184024 -6.6561584 -1.8476039 0.73276186 -3.2340894 25.120104 3.5179603 -10.224898 0.59052277 5.4076877 8.365239 8.549073 -4.394717 -4.4263167 2.7229867 16.463848 13.984719 -5.451293 -1.1084265 -8.400906 -3.6146433 -12.737002 4.5660534 3.629149 0.527201 0.92937696 -2.072496 5.8783493 0.9136267 9.34454 7.4784093 3.698559 2.480844 2.3029974 6.771693 9.5054655 2.367575 4.103658 0.112148784 0.26649934 2.7803583 5.8354955 11.8158045 5.579972 -1.6095729 2.831739 -2.4895506 2.790832 7.483386 5.981785 -0.28642213 -6.7743444 -3.552752 0.7047177 4.2905374 -3.8033907 -0.1752815 7.6447473 -1.8606033 0.3850286 -0.20714128 -2.3440332 11.99764 -9.436455 -7.6581173 -6.8796277 7.8917923 0.15526035 5.712841 2.9212332 3.5555131 0.7315238 0.7626133 0.9743689 -2.1843739 7.36464 2.9174318 -14.042782 -10.007162 -0.89976615 -0.97728455 -4.1423335 -0.08402485 9.201906 -2.5032773 -2.6029541 -3.34776 -4.244811 -1.9427196 7.64865 3.1800406 -5.8944683 7.021301 5.2691875 4.663587 2.6012533 -10.432545 -3.0721502 4.4973283 -7.566971 -6.3202033 3.6480904 1.1591316 2.1678178 -3.6627424 7.616975 1.2474933 8.015073 -5.6614356 2.1587453 2.4551187 -4.5023556 2.9799185 13.716525 13.655699 -2.2708802 -3.98188 2.0676353 3.9254045 -2.174982 0.050022542 2.186442 1.407612 8.291369 -7.2360754 -8.460421 -0.6580115 10.4235935 2.3980591 7.014777 -11.115445 20.361616 -4.1315646 -1.5614597 -17.703936 -1.9038624 -6.422295 11.098683 6.719873	Alpha-D-Kdo-(2->4)-alpha-D-Ko is a disaccharide comprising a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonyl unit in (2->4) linkage with D-glycero-alpha-D-talo-oct-2-ulosonic acid; it is found in the core structure of bacterial lipopolysaccharides.
86289652	8.332727 19.533255 6.654351 -8.086954 6.935015 -23.223156 -4.6143823 16.350624 4.5011816 13.379579 17.23405 -14.056106 -1.7136474 6.733011 5.0682592 -11.587995 4.7797165 -0.48101127 -30.775469 11.029211 -21.768476 -18.262846 -17.860336 -17.005873 -16.406202 8.255421 4.030416 16.930416 -8.851957 -15.871404 -1.2698416 -3.3819306 2.1567037 15.993064 18.721945 8.373171 3.2838783 20.092058 -0.2928047 6.3543015 -14.128812 -1.6757414 -3.3753855 -8.473569 -18.105957 1.3330032 8.015293 -0.085416235 -3.8392208 7.771189 22.789845 -0.8716849 14.101548 11.17117 18.655666 -6.1894155 3.7193887 -2.9318662 -9.363492 -11.870948 5.6266375 -13.007664 9.122853 14.106847 -1.7281399 -0.6628946 7.5200224 0.87100524 5.6027417 1.7104132 0.32045156 6.9350224 -19.749893 7.4012094 -2.3074183 2.0262086 -17.990744 7.397359 5.8903008 5.521821 -8.830471 -11.33185 -1.6249661 8.017772 2.724656 -2.2865875 12.988102 9.067432 16.553785 -8.843336 -3.7177987 0.7263009 6.5052133 2.8398933 -7.6069446 0.7539012 15.438755 -1.6106251 6.6533337 4.322237 10.023473 9.035133 -10.74996 -1.205641 -4.4085345 -2.2941415 1.4443812 -2.3451688 8.02682 22.390429 -18.650043 -4.046676 -12.509665 -2.5618858 15.225223 0.5263895 -2.4992838 0.17976713 14.533746 13.274657 20.503544 -2.6993706 -25.340214 -0.9329614 11.720071 -24.287056 28.439611 16.46319 -0.91706514 20.998705 14.176313 -1.0986857 -17.499641 18.581411 24.55831 1.9845213 8.751651 0.12756172 27.504013 14.906452 -1.3685154 -5.996454 3.6949184 16.847942 27.563587 -23.570538 -4.8123336 27.00162 -22.345512 3.3051317 14.855709 1.7963631 -23.060562 1.6323856 -6.0970435 4.8637757 18.325409 21.2443 23.680891 -10.417533 -14.695215 2.9616795 -20.914276 -11.787913 10.327572 -12.041985 26.7763 12.652608 -19.06477 0.20837553 7.894102 13.5040455 10.373571 -6.7842216 1.0595268 -6.9825573 24.6786 10.52987 -0.53474396 -7.9760065 2.0618684 -0.21226546 -7.450048 -2.71959 12.464019 0.8627414 -3.2656376 -2.5946462 4.0078373 0.96122146 14.262866 14.5562725 1.5720513 -2.7739534 -7.9226527 4.125932 2.520258 -2.2441425 -2.4433305 -1.5756315 -10.171905 -11.172408 11.298558 18.064554 2.4776447 3.1051986 2.9098957 -2.4510522 12.964616 13.569409 1.3188591 2.5160613 0.80514383 2.1716971 -0.62114906 10.500639 -5.4993544 6.616207 13.952625 -0.45901304 -2.9177814 -7.378761 -9.781327 7.788669 -18.623152 -10.25414 -4.1600704 -0.3507813 -0.19708359 -1.4749451 -1.7321746 12.983349 -6.4656086 -7.5978312 2.0637007 2.2039676 19.864756 -4.786652 -1.9566615 -3.9623127 7.653903 -0.391267 -0.64022726 -7.276936 13.153774 -0.9851557 4.1889744 -6.1231046 -3.8279233 -0.12727717 14.455858 7.2794642 5.6021514 -0.092405245 -2.179472 7.7020326 5.6882386 -19.493092 -5.788436 -5.371723 -0.19403356 -8.699588 -2.9070818 -4.2598295 8.036368 -3.7970686 5.112265 2.5337653 11.095912 -6.5558453 -0.7503032 5.618205 15.036109 -0.014642574 21.84492 5.9404435 -1.0149115 -13.561213 1.6316308 3.0064044 1.7887799 -7.3407288 -9.407629 0.08183834 14.876451 -7.7574463 0.022973701 -8.151751 8.528081 -4.041556 18.424778 1.422545 15.551477 -6.3757195 4.814824 -17.92286 -2.6067846 9.112592 6.5241184 8.553204	Heptanoyl-CoA(4-) is a saturated acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of heptanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a heptanoyl-CoA.
10214376	0.28145778 0.34921363 -0.336736 0.24105749 -0.08207425 0.26130348 0.22243401 -0.23687741 0.06961818 0.11611352 0.1337809 -0.31020388 -0.14936084 0.13150603 -0.23521563 -0.33834234 -0.06102047 -0.18149157 -0.008323521 0.19878542 -0.09372886 0.53030306 -0.10423056 0.28839046 -0.05892282 0.070453115 -0.020036727 -0.17383413 0.049248524 -0.0011712158 -0.038388953 -0.06968079 0.04621476 0.055532992 0.08485317 -0.1867243 0.053007536 0.32731476 0.06698812 0.5723226 -0.16913493 -0.25515372 -0.45613772 0.02184702 0.15250303 0.09570585 0.35078406 -0.6463367 -0.2517315 -0.31944293 0.16735047 0.14839357 0.29747814 0.21486712 0.38086212 0.2875233 0.038882904 0.11834619 -0.33984393 -0.08032489 0.535282 -0.18193717 0.0015746686 0.120288566 -0.070029765 0.0788974 0.07379436 0.6244559 -0.29293248 0.09413906 0.06636181 -0.30945754 -0.32391122 -0.14675027 0.29920557 -0.18484345 0.22200006 -0.1413981 0.58247447 0.25855723 -0.007967941 -0.26972952 -0.4581169 0.2214352 -0.23122841 -0.44835576 0.24571505 0.3810616 0.2119655 0.24573666 -0.143266 -0.22789092 -0.27088338 -0.03606017 -0.46509847 0.29623336 0.36071923 -0.07319593 0.14672785 0.05991765 0.4852431 -0.28017798 -0.45513755 0.093674846 -0.10997636 -0.21278445 0.18047 0.4399241 0.15438381 -0.28372338 -0.13456967 0.32581675 0.5426582 0.050921705 0.32444063 0.0753887 -0.13807945 -0.41509506 -0.18588865 -0.15668017 0.2622511 -0.1938275 -0.32290187 0.055475317 -0.26100427 0.13506079 0.10261354 -0.0055082818 -0.16508304 0.11285617 -0.022734994 0.1865544 0.020040529 -0.16740817 0.09319411 -0.12870184 0.5269345 0.064197384 -0.0013156215 -0.15754545 -0.12093735 -0.041682728 -0.038747672 -0.12152825 0.081464745 0.2096438 -0.085191816 0.14539988 0.08572874 0.066383466 0.18398766 -0.20446384 -0.26520464 0.011427391 -0.17274024 0.24542409 0.3659192 0.07248968 -0.24709083 0.38919166 0.098520055 -0.06781402 -0.33376467 0.18735696 0.22561707 -0.31675106 0.3014039 0.08135486 -0.11727637 -0.02160219 -0.034994356 -0.22240685 0.20670512 0.10910765 0.06679691 0.0070530493 0.16812626 0.19166772 0.14717835 -0.14218216 0.026256075 0.07238241 0.07621356 -0.44049403 -0.01728055 0.016068392 -0.23486051 0.17082131 0.6876713 -0.04460966 0.1763712 0.26069015 -0.015706474 0.28885373 -0.24502233 0.15012185 0.33658466 -0.053008936 0.16502646 0.22135335 -0.054750558 -0.2902779 0.12696645 0.32070512 0.09248983 0.036753982 0.19666407 0.19711651 0.25943756 0.5367331 -0.18823414 0.30184597 0.08488867 0.015634745 0.08546927 -0.008705309 -0.16903412 0.190622 0.0646038 -0.02347436 -0.07672754 -0.8006494 0.1577616 0.40232676 -0.14654508 -0.466382 -0.049323548 -0.3080865 0.37213746 -0.098159805 0.5439793 0.42517647 0.17474091 0.46373263 0.14658348 0.24556264 0.01440844 0.1493136 0.06120073 0.14405337 0.25758052 -0.4338811 -0.4979326 0.24781428 -0.035414647 -0.30335495 0.16087532 0.09128078 -0.38396165 -0.29745024 0.07594345 0.11516051 0.19068536 0.6141468 0.032006525 0.14518805 0.030253595 -0.3281768 0.38622928 0.26652387 0.20303512 0.08730369 0.30127195 0.018905325 0.15248433 -0.12640691 0.03927339 -0.11895137 0.20822772 0.12189616 0.3058858 0.23071364 0.29922748 0.099210985 0.49553645 -0.32663488 0.3048039 0.013649926 -0.23502764 0.029278357 -0.12252347 -0.5164167 -0.5741309 0.26567286 0.4223357 -0.61589307 -0.10783133 -0.035539303 -0.2948594 -0.054731447 0.33907172 -0.720741 0.61640614 -0.39761218 -0.0778131 -0.6012622 -0.40623596 0.24865466 0.5628498 -0.31994066	Oxygen-16 atom is the stable isotope of oxygen with relative atomic mass 15.994914. The most abundant (99.76 atom percent) isotope of naturally occurring oxygen.
46173491	5.87963 8.634299 0.9563053 -5.9919996 -1.211794 -7.937825 -0.2563718 8.779562 1.2158011 7.937911 11.0023155 -4.37786 2.3363345 4.2410226 3.288349 -8.327293 2.3862226 1.005006 -12.697718 -1.2426977 -5.415694 -8.574289 -7.918812 -6.8283176 -8.297273 -0.115244165 0.83421314 13.68979 -6.117177 -6.460525 -3.5860078 -1.0068843 1.3064659 2.973545 11.657275 4.9271226 2.187479 6.8263674 -1.4385495 -0.85970867 -0.6782509 -0.33573878 -1.5633757 -9.670154 -8.720319 4.69442 4.1953883 -0.8344884 -2.4250689 -0.6184991 13.78241 -5.5148783 9.5407095 8.140012 9.879144 -4.7572193 -3.0724192 -4.4714193 -7.232284 -7.4608374 6.348856 -5.6848984 2.4337635 9.7230835 -1.6134963 3.8667645 4.5375214 -3.9706552 9.359053 -1.6101947 4.4130545 5.871585 -13.923155 3.1901228 -1.9817522 1.0154643 -11.275502 2.6966984 3.7299376 -3.7408643 -4.774915 -3.9292984 -4.0772815 -0.13534641 -0.3646649 -0.116502576 6.770211 1.5565847 7.7036815 -1.4082317 -2.0677123 2.4148145 7.6445193 -0.3774972 -5.5949254 1.7246386 11.600095 -1.6487352 7.529377 -0.9255599 7.8904543 2.8178296 -7.6410294 -3.9450462 -7.406804 0.54581237 -0.44124496 -4.3322387 7.7574897 8.666253 -8.350256 -1.068319 -8.6671915 -0.39090687 4.691444 0.6209057 -4.1997757 -1.476407 7.2168913 7.8398314 12.261618 0.4102531 -3.4675965 4.2258124 3.2862744 -16.657911 12.139865 11.5710335 0.44138247 11.0772505 5.6843147 -0.15794924 -11.234354 7.15631 11.078718 -0.46084714 6.643345 2.8778505 17.770302 8.52223 -3.3410108 -1.3205521 -3.8468437 7.866546 10.059899 -20.168438 0.8667568 10.583989 -12.647202 2.373895 -0.24054301 2.6608806 -16.600702 1.208972 4.694843 1.194803 7.7174025 14.624311 13.89028 -4.9020452 -10.84209 5.290044 -8.04828 -7.2979136 3.8846262 -4.7947307 4.999334 7.2884316 -12.057803 1.5330085 7.612073 13.257617 1.222516 -0.1937844 -6.5736713 -5.4838085 14.964013 8.829947 3.3679085 -5.0004706 -2.532672 2.1979861 -7.7855434 -2.724406 4.360739 1.3056835 -1.4152306 -0.26138777 1.3183713 0.36428288 1.4444221 15.130486 4.964699 -2.3776033 -3.3396664 0.8297264 8.088735 -1.5258074 -3.590075 3.1311026 -7.361364 -2.409349 6.984581 9.665222 2.8081686 1.7840407 1.1757897 -1.4171503 6.5340853 6.305488 -5.404674 0.27067128 -1.820227 -5.57614 -0.70251423 -1.9204775 2.9808922 1.234026 12.494693 0.7860769 -3.018899 4.7741356 -6.248891 4.692282 -9.283364 -0.50633776 -2.8309255 0.80863774 -1.3680447 1.0701363 -0.42221004 6.1676044 -2.7283459 -5.261891 2.993152 -1.1445352 7.089395 -8.013233 -4.1400204 -7.112999 2.1897767 3.725878 1.0999584 -7.1323657 4.2706847 2.4194977 -0.3498742 1.2987312 -0.106393635 4.622237 2.6606827 -0.17734659 2.8017797 0.334497 1.908935 0.3051222 2.2526128 -7.9008 -2.4564068 -1.8637928 -0.18287009 -6.904608 -1.4911699 -2.8403337 4.2775807 2.5851402 1.2258201 2.6691382 4.343172 -3.8626547 -3.3186662 1.4451679 8.083548 -1.9001617 5.9894724 7.7017913 0.5716586 -6.3235254 3.4583988 3.1782484 -2.6118867 2.0854814 -10.751054 -2.4334838 6.8273535 -4.729206 0.71684027 -4.261064 6.453513 3.8099859 9.866679 3.417058 4.75314 -1.2202914 1.9001353 -5.6125927 -4.114125 6.597129 4.1212683 5.3285723	Farnesyl triphosphate(4-) is the organophosphate oxoanion that is the tetra-anion arising from deprotonation of all four free triphosphate OH groups of farnesyl triphosphate. It is a conjugate base of a farnesyl triphosphate(3-).
46931119	2.5606604 10.276964 -5.1170616 -22.4186 -9.825437 -12.447674 -8.915708 12.711355 -7.1768217 22.026306 19.033772 -13.510109 13.740743 10.782801 10.749514 -17.84252 13.638623 0.4190514 -37.235657 -11.152067 -1.74934 -18.284954 -14.468646 -24.502035 -14.611256 -2.0483036 8.226107 42.658516 -11.927052 -18.026743 -2.3409328 -1.8076465 7.3139925 9.514955 31.344854 12.80506 -1.2998338 15.4683695 0.04058875 0.49286222 9.040887 -8.826962 -0.3515173 -17.462467 -21.779465 8.983397 1.9053689 5.188105 -5.4751287 17.91286 22.447855 -10.816275 25.08082 21.332153 18.623726 -7.642782 -9.4823475 -3.8992934 -5.879605 -16.736353 14.694395 -18.159838 3.2245336 29.709044 -12.466551 10.240877 9.353438 -6.998166 21.633774 -5.574481 12.255875 12.410335 -31.332813 7.3523574 -8.35172 1.5071876 -22.401651 10.203198 11.3071165 -10.254517 -20.211245 -2.711744 -8.016703 11.567973 5.4373174 -1.3274279 5.6660194 -5.748729 19.957067 -7.6360188 -3.8652267 9.863269 23.324394 4.4778624 -4.006405 -2.266166 17.23475 -0.1669519 10.448202 -4.7132893 12.258956 -1.5909276 -22.012304 -11.574419 -8.681 11.948104 -2.8542752 -5.996044 15.442357 13.467481 -13.735083 7.2511983 -27.47836 -4.565696 -1.9881431 -12.689304 -12.928831 10.839045 18.102266 31.825962 26.929945 4.549913 17.352623 8.397336 7.4031262 -45.509888 28.108274 25.832596 -9.311542 24.238628 15.182858 -4.634021 -27.166107 19.829365 28.153917 -5.2878413 0.7479945 5.7482753 49.615906 27.150341 -17.440664 -0.030380405 -2.6268 19.449074 20.386322 -58.51156 -8.436545 15.767958 -39.615276 4.5247493 -10.696341 0.16048717 -39.68303 16.655163 10.364139 -3.7488103 20.803587 32.40383 45.164368 -18.362074 -42.34168 10.786575 -9.859765 -22.731415 10.52084 -3.6332679 11.829019 29.019165 -22.363916 5.0004487 13.372646 29.868645 -1.1535625 8.212819 -15.917076 -9.245003 33.04138 24.382856 -14.768089 -16.255232 -2.704961 1.6492337 -22.221426 -1.975585 21.903328 6.3378763 -9.472113 -1.8585694 1.8809886 4.9375095 3.7727861 34.371376 12.034176 -7.695205 2.0058024 6.3605766 18.510551 2.2304718 6.0315204 12.439637 -4.5721083 0.61959684 14.912945 18.651178 -0.80021966 -5.4892488 6.6742687 -8.586703 8.521272 4.718121 -15.8802185 7.835428 -0.5622169 -24.849195 8.481172 -4.5758023 8.599254 -3.4236147 22.308388 -7.359461 -1.4068187 23.228334 -19.60557 14.019535 -32.276226 12.646525 -12.53695 6.9628015 -1.2695714 8.177582 2.0230632 6.3528714 -11.436166 -13.994453 8.939172 4.1628485 13.31539 -14.896276 -15.080297 -21.442766 -5.1963105 9.002944 0.3703333 -11.678204 -1.4411731 11.131061 -0.3631992 -1.2420572 -10.114124 21.771372 9.324187 -1.6353335 1.3310654 5.8641524 6.0617013 -5.423334 15.334171 -21.36084 -9.243327 -5.544036 -6.847158 -27.607275 -10.787643 -1.7040952 2.4796789 15.6224985 12.900814 10.207428 15.7212305 -5.952847 -12.621447 -6.547733 12.158606 7.144859 5.1007895 23.018694 -0.530877 -0.08821266 13.63932 2.8515463 -26.383316 22.310688 -16.937614 -3.9602213 19.572092 -6.714612 -5.3983808 -7.5932765 29.4431 20.932686 22.487171 6.830296 18.56501 5.8424497 0.11138214 -19.00664 3.8233173 10.669839 8.771296 6.8785954	4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate(1-) is an organophosphate oxoanion that is the conjugate base of 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate, arising from deprotonation of the free OH group of the phosphate. It is a conjugate base of a 4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate.
50909813	-4.7782245 8.882263 4.2141976 -1.7702798 -0.5528839 -27.98966 2.5259228 -1.852701 17.36452 7.58644 0.64948237 -5.6627645 -14.623839 11.48732 8.523901 -2.0628765 9.771701 -13.76042 -36.69005 17.869862 -9.777445 -25.053902 -16.712318 -6.420742 -13.988847 2.4078093 3.3423996 12.262356 2.7270894 -9.8894205 5.045472 -3.5840588 3.454095 14.267543 26.418718 0.5564755 -8.337197 15.996463 1.8075914 -0.9707967 -15.865881 8.806731 -1.9585783 0.58945465 -3.375077 -2.8490217 -0.9544459 8.879086 -0.04805144 31.724766 11.148133 -7.180439 15.986858 2.0698295 23.697561 1.0750501 -5.9685965 16.188078 -6.831091 -2.9556599 6.8580275 -10.030707 1.770469 10.9493885 -10.059108 -1.0686741 7.9058676 6.929467 1.1381555 -11.778857 -0.38698816 6.8073144 -20.050522 7.0667133 0.029853858 -10.845725 -28.634037 17.48536 0.5642158 6.239206 -18.962255 -10.444392 -7.9406376 5.9300146 10.1628275 -6.537431 11.973615 1.397972 13.96255 -5.227257 -3.673307 1.5639039 0.3303319 6.687627 -4.6600957 -5.243294 12.691193 3.5063858 2.5126965 -7.806948 15.523904 -3.4546845 -20.110775 -1.7040797 14.546808 7.492772 -4.732786 -2.9172297 0.29102337 10.813853 -13.036981 7.777179 4.2732644 -1.7730988 22.702232 -15.036738 -4.886022 9.476855 15.782849 10.569309 12.901338 5.599785 -15.147516 -5.769233 12.2685375 -31.606022 27.130796 11.306943 -20.20781 13.029529 0.36282277 6.8316026 -23.654333 28.23654 31.377914 6.6993384 7.220984 -4.250246 24.358969 23.199722 -12.4079485 -1.6881831 2.1941779 6.5745587 31.62926 -12.425541 -11.756341 26.406675 -20.136892 2.911279 11.018184 7.549826 -15.35817 6.930551 -0.001284644 6.8688736 27.920963 15.389617 30.46513 -8.394848 -30.440832 1.1290784 -14.467927 -0.35308537 7.6619015 -4.319774 40.98029 14.973197 -20.45172 -0.64201623 13.586702 18.73309 11.257301 -0.96942544 -5.4985023 -1.1128311 20.990686 21.713661 -5.3040285 -4.1058507 -14.96154 3.6729968 -15.10172 1.3711699 1.7501001 -6.0099487 1.2575934 -10.719222 5.7376533 -0.20673907 9.835258 8.520909 5.2023535 8.355165 3.0206792 9.6130905 3.4609802 0.51213896 4.3338494 5.2341347 1.1543405 -2.07155 9.112937 22.37718 7.9836473 -0.46316808 -2.4813452 1.3817513 -1.0975116 11.821457 3.0563278 -5.182829 -11.83514 -6.7568307 -7.645647 13.754192 -1.9139048 -0.16245595 5.0759115 -7.4254956 -2.5711868 -0.32077584 -1.7187843 14.093192 -7.041469 -13.58597 -15.004773 6.198514 6.119242 7.784167 0.34749186 3.9906275 3.4609578 0.5704938 -2.9973755 3.376852 15.113324 -1.9057753 -21.550644 -11.093161 -4.423426 0.09740214 -0.6445082 -3.9428785 11.755417 3.3735266 3.7272441 -9.660977 -4.159023 -5.688124 6.3161902 4.88994 -8.892842 8.911938 8.346381 12.376827 1.4160984 -21.275677 -8.037866 6.4700475 -11.894292 -8.470503 1.0934368 -2.8452852 2.955697 -5.6511683 9.297679 8.707823 16.935041 -3.4339483 1.9981537 -1.6419593 3.210408 1.0099795 22.640259 17.32252 -3.2096026 -10.050545 10.489314 10.077338 -2.4074862 -3.9073677 4.561329 3.508481 13.286339 -15.001993 -9.096377 -5.8913794 18.793776 3.841786 8.146009 -11.32272 27.577633 -4.5787973 4.8566723 -25.075415 -5.12718 -5.777598 11.405967 7.0886683	Beta-D-Tyvp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-OMe is a branched amino tetrasaccharide consisting of methyl N-acetyl-beta-D-glucosaminide having an alpha-L-fucosyl residue at the 2-position and a beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosaminyl group at the 3-position. It has a role as an epitope.
44140636	6.699671 9.477333 4.6166067 -16.072897 5.5858445 -9.041529 -7.0742335 13.390903 -12.069483 6.888146 12.550625 -17.626915 3.0941653 -9.071972 -5.31831 -9.36386 -4.048233 13.877036 -19.057405 -3.5050967 -11.979883 -6.0545316 2.1775408 -29.241476 -4.900939 16.658686 -0.07174261 18.513954 -13.94511 -11.543889 3.009098 -11.403673 -3.0889313 12.050598 13.941159 11.511126 -12.168565 32.234447 -5.060128 15.66305 -6.3152246 -19.756529 -1.3856417 -6.8408756 -21.984945 -2.0369244 -6.5561547 8.242875 -1.3068037 15.066042 16.319983 8.329373 12.455334 12.15293 10.497128 -16.970594 4.3851037 -4.5949016 0.87193245 -6.002674 -5.822053 -24.95072 2.2189693 29.003357 14.947998 1.8575597 -2.0794854 -5.013133 9.500483 -2.479373 -1.9339623 -5.2056317 -10.297773 14.48562 -5.6518474 1.4035251 -2.8008573 14.506674 2.4602327 3.4550898 -15.556739 -3.859771 1.0529181 15.125851 4.8178377 -0.20604391 8.686891 8.906303 28.876749 -14.2014885 6.5752788 15.154288 12.447119 -2.8190398 1.9569294 -2.8627055 5.204457 -2.054395 14.981346 17.657177 12.562874 10.704836 -10.257238 -1.4041393 -22.337494 11.981414 5.9236574 1.8314997 6.723499 21.980581 -9.693797 13.181145 -18.794344 -3.1927915 2.8537993 -0.79592013 -3.2254965 8.509525 13.8093815 20.506699 26.203257 8.187021 -16.544886 -2.3800182 8.558347 -33.755836 16.372694 23.676287 5.980816 14.686057 26.584938 -16.625122 -8.577105 11.436005 15.988864 -3.999299 10.199143 8.635735 29.669592 -1.0665357 -16.388512 3.439578 -0.7564783 9.807854 24.89198 -34.40127 -11.477024 25.013739 -18.343988 4.3320813 8.123235 1.40886 -13.44534 6.072121 -13.418117 9.330071 14.468031 24.879665 34.19965 -1.8866111 -23.449352 3.8983994 -14.46333 -17.443565 17.467075 2.7543547 14.198415 21.562973 -11.907742 18.075287 12.221436 20.297718 -4.37489 2.4378312 -6.347239 -2.298355 31.363882 11.393236 -29.324451 -30.312958 3.2074106 3.5295515 -10.676853 3.1907713 16.394451 11.186925 -3.8859098 2.8760905 11.596683 20.23428 4.516386 29.403442 -6.8634615 -0.469315 -1.3747967 0.88253516 1.7453206 17.276545 11.694655 4.4493103 -17.614182 -2.7545834 7.1204553 8.994299 3.986561 -17.405062 1.98258 1.7655483 -1.5115148 3.099623 -11.985362 -3.7637901 13.099084 -21.730886 -0.069657624 -1.1976821 -16.431885 -4.402899 21.072206 -6.90472 -7.5568438 13.500594 -13.364195 11.094613 -42.309345 5.9103656 -11.140503 0.85938996 -15.438017 16.254173 0.98459846 5.0393233 -13.251973 -12.610281 1.7917514 2.912149 27.820736 1.4454104 -10.240233 3.4013476 -1.2364203 -6.6591988 8.96665 -5.857444 7.5727367 7.443825 7.567423 -5.8429623 -8.597432 16.713951 12.581042 -3.3946471 -2.6686246 2.1839468 3.4635086 -6.9936085 12.794296 -18.069395 -15.188991 -9.875732 4.4690638 -12.835423 -0.5905485 -11.336095 15.386744 -1.2424421 -1.2134111 -15.759979 16.397673 -7.1762867 -12.683464 -9.836237 5.0137634 6.001269 2.8506753 26.217949 -10.625425 -12.180634 17.441788 -8.890029 -11.130863 -4.1283607 -7.909687 -6.3094196 20.221014 10.27572 5.3873186 -4.2588825 14.018982 12.5964155 19.76593 7.086749 14.810122 -0.088418685 10.533376 -17.115856 13.02478 -1.8692881 9.391584 12.890797	2-O-decyl-1,3-di-O-stearoylglycerol is an alkyldiacylglycerol compound with stearoyl (octadecanoyl) groups at the 1- and 3-positions and an n-decyl group at the 2-position. It derives from a glycerol.
46173716	0.07204832 6.9843307 5.5246177 -2.9150853 -2.1013353 -12.945547 -0.4007536 -1.0635189 8.562179 3.745298 2.1524208 -3.7416308 -5.328559 5.5667386 2.502925 -1.6605453 6.80005 -4.2833753 -18.064802 7.1947174 -2.2098508 -12.770148 -8.919673 -2.0218992 -7.2748876 2.6406426 1.5724546 6.435618 0.18633103 -4.687124 1.7241641 -3.0621648 1.7755448 5.575877 11.834685 -0.7018994 -4.338159 8.697508 -0.57247907 -1.1336676 -7.973457 3.0224261 2.3008761 -1.8357816 -2.1386597 -0.11876435 -1.8271478 5.757998 -1.6685705 11.464536 3.9846458 -3.181914 5.779543 0.066158734 6.72891 3.8657947 -5.116431 7.978289 -2.6379025 -2.2088706 4.723739 -6.0109034 0.49383897 8.679662 -2.489597 -2.540671 2.1108308 3.0516372 -0.06995401 -5.895035 -1.8232727 3.0796409 -6.1955895 3.0860052 2.9779668 -2.8328328 -6.8956547 9.968312 -1.3765006 2.1717985 -3.1036406 -3.9072847 -3.0763295 1.8597705 1.0975554 -2.1428318 7.9708943 2.0534396 8.274953 -2.5561304 2.2620504 -0.28946757 -0.9048294 0.52921736 -0.6043752 0.29223275 5.572808 4.3273997 -1.6054707 -1.2954806 7.0344114 -1.0347075 -10.146229 -0.014554709 6.2582207 3.9495401 1.5666738 1.0528913 0.8929358 4.5874233 -4.202769 4.6792774 5.380021 -2.8748262 13.706093 -6.488551 -3.9483848 0.4853897 5.869385 6.8725967 5.646878 2.6573415 -10.918427 -1.2565075 4.244101 -14.120414 7.8928733 6.4984694 -5.970673 7.3956294 -1.349953 3.723089 -8.563259 9.733946 17.154627 3.4484086 5.288809 -0.811425 13.488753 8.531884 -5.477719 1.4530488 2.6648173 1.6878921 13.446324 -8.2052965 -7.85874 10.81997 -8.034485 1.4160906 4.8491764 4.306111 -9.121437 3.0230021 0.5206598 6.2463474 12.851439 8.712703 13.188171 -3.4629488 -10.178412 -0.50387764 -5.7853527 -3.5294852 1.5979389 -0.7385082 21.66935 3.817671 -8.230601 0.7247289 5.803966 8.248087 5.485519 -3.758776 -4.427503 0.7488638 9.781644 7.4294953 -2.5761955 -0.6082381 -8.973628 -0.23692799 -9.1635685 1.4032351 2.2103174 -0.6774293 2.2327924 -3.248088 2.4566324 -1.0388455 6.044722 5.3833604 0.43704313 3.5296493 2.4855328 5.1940417 5.46279 0.1531762 2.013907 1.963885 1.09425 0.5945603 4.040397 9.753871 4.9737487 -2.0462735 0.58649683 0.49863583 1.9914234 6.9394116 1.6361139 -1.7322855 -6.1501884 -6.6781116 -2.869555 3.2273178 -2.2416358 2.3207026 6.4371266 -2.2704287 -0.7970293 -3.2271101 -0.61450785 8.417753 -3.6531706 -7.1651196 -6.6298413 2.9005704 3.7764697 3.176151 1.7783414 0.45091498 2.5277483 3.0659661 -3.3612626 -2.181361 6.84579 1.3463804 -11.276829 -5.579993 -1.8067712 -1.1766604 -4.073954 -0.26043397 6.0197754 -0.0429004 -1.9278231 -3.2589524 -1.9426714 -1.6777205 2.1460192 1.6636554 -5.487743 4.189972 5.7933164 4.6619334 -0.9767361 -8.57971 -4.511999 3.4580898 -6.7139063 -4.3244925 3.3391361 0.6471219 2.7535806 -4.5560718 4.619332 1.0109812 4.065761 -3.7433035 2.010966 0.818658 -1.986927 2.1274886 11.739367 12.253125 -0.097103104 -2.3065557 2.5820723 4.5533195 -0.5443262 -3.4052565 -2.0095253 0.51272523 6.298412 -6.622598 -6.607813 -2.2452881 9.35947 5.08283 4.1090136 -5.4544992 16.731516 -0.0004995018 1.2593799 -12.366371 0.13010754 -2.6774828 8.878096 4.967487	Inulobiose is a glycosyl glycoside comprising D-fructose attached to a D-fructofuranosyl residue via a beta-(2->1)-linkage. It has a role as an algal metabolite.
5460894	-0.418199 0.9967861 -0.17955494 -2.5615726 -1.3791186 -3.847918 -0.30424815 0.7948422 -1.3937806 0.51545954 2.2741516 -4.452607 -0.37700126 0.13344915 -1.0868998 -0.7072201 -1.9593726 -0.9474379 -3.2544606 0.902894 -3.9491503 -2.406482 -1.832102 -2.8775635 -0.994633 0.17164913 0.9311145 2.167818 -0.7981193 -2.0633216 0.7970773 -2.746635 -1.2374623 2.4913325 2.5526612 1.7171826 -0.5673954 1.0029194 -0.32837367 2.3442636 -0.8776693 -2.1860797 -1.0649787 -0.89175487 -3.3374374 0.16268554 0.7835298 0.9021404 -0.33344972 3.0286283 3.101883 0.33788186 0.9286916 1.4666264 0.8102767 -0.28693044 1.5263208 0.041617304 -0.99279 -1.4421129 -0.3409313 -3.0012467 2.2594893 3.6491876 -2.2563581 1.493059 2.3781207 1.0118006 0.36884063 -0.23194245 -0.041480035 2.5616453 -2.6880534 -0.95926225 -1.5669956 -0.6252166 -2.1689446 0.92865413 0.6724452 3.557005 -1.7434454 0.16979614 -0.6529269 2.5718882 1.4705127 -2.8323433 0.4321324 1.2412019 2.3020964 0.701774 -0.9577987 0.20008174 -0.41117495 0.34087965 -1.5880642 2.4177852 -0.427216 0.9945909 -1.9800185 0.36245096 0.8140065 0.10794864 -1.4377531 -1.0569799 -0.101046614 -0.7555141 -1.5780212 0.42452437 -1.2740809 0.93343246 -0.9725252 -2.6558688 -2.3222766 0.1809721 0.35965624 -0.46770173 0.754101 1.8816326 1.4611152 2.1152716 1.1804116 1.0917743 -1.8985162 0.22894804 -0.46086895 -2.5746176 3.5747406 3.9280705 -0.46894687 -0.9078254 4.0037007 -0.19576558 -3.0249505 1.2609698 1.0306411 -0.427584 -0.19949369 0.36330956 4.87677 -0.32565352 -1.7391441 -0.55336416 -0.1450263 2.5203485 3.1709497 -4.111862 -0.61018676 1.7434876 -1.5702438 0.26646146 -0.7813396 -0.39968368 -4.318231 1.5686153 1.3349215 -0.90089685 1.5087874 1.9085327 1.7771012 -0.43843013 -1.9951608 1.0207833 -0.40534467 -2.952143 -0.066199556 -2.3009331 3.4451864 1.2086384 -2.0298705 0.5439361 -0.7972848 3.2162745 0.541781 -0.15097608 -0.67477965 -1.6278809 3.8884213 2.7351882 -3.5259838 -5.24811 2.4310536 0.0661279 -1.9726406 0.81581074 2.1137762 0.75967294 -2.0367777 1.079218 1.5090253 3.304995 2.4785848 4.0261045 0.30367905 -2.41985 -1.1033365 -0.1313971 0.6399936 1.4421057 1.5197761 0.6002198 -1.5799243 0.78513026 0.09127568 2.045786 -0.73371613 -0.30243406 1.9165438 -0.3757762 1.647051 1.3628997 0.6011057 -1.1343583 -1.1222886 -0.43259782 0.316413 0.59011394 -1.752274 -0.44933915 1.6981906 -0.14390667 -0.5575556 1.3662201 -1.185161 0.99064976 -4.25355 0.049417287 -1.7891581 1.2089677 -2.6807976 3.1936367 0.2822783 2.5452266 -2.2226045 -1.1322114 2.8741927 -0.6346622 1.3380892 -0.026241545 -0.89260334 -0.12446988 -0.6767613 1.8495365 0.52878696 -0.47697452 1.1571369 -1.2703794 -1.6994447 0.29910955 -3.1635263 0.5684696 2.3465147 1.0736766 -0.516773 1.7592336 -0.8095465 -0.6141191 1.3113563 -1.8769685 1.0489119 1.1968055 0.73632425 -1.169393 -0.16522135 -0.22478619 0.98642737 1.6436307 2.4102793 -0.044623718 2.8601449 -0.4677812 -0.2467036 -1.3198544 -0.37564334 1.5029304 3.0638046 -0.39818427 0.65578264 0.9363555 -1.171988 -1.8636825 -2.7622764 0.63533473 -1.0966903 0.9297509 3.3428357 -0.07373786 -1.063821 0.8823741 2.0469515 0.5433922 4.20584 0.48137775 2.000094 -3.4971275 -1.6303332 -3.3307648 -0.9397035 -0.09062742 1.5140426 1.2855853	Leucinium is an alpha-amino-acid cation that is the conjugate acid of leucine, arising from protonation of the amino group. It is a conjugate acid of a leucine.
91820082	2.1975498 13.3930025 2.4338703 -2.1330113 -0.7481326 -20.396465 -3.3581696 4.97169 8.939327 6.134338 6.8045382 -8.552718 -7.211442 8.901097 1.3090118 -3.0357914 4.1897554 -2.2581177 -22.599754 10.586558 -9.267664 -14.8435955 -13.390947 -4.776179 -8.892937 4.6133995 0.74916774 8.779994 -0.8266943 -9.122815 1.2072033 -5.2947736 1.575535 8.979546 15.657283 0.9888698 -1.0456008 8.5029125 0.16149965 -1.3400002 -10.531298 4.866861 1.619058 -1.8449041 -7.7101645 0.38729987 2.4340115 4.128838 -4.7329907 10.691093 12.934782 -3.0760384 7.869638 4.1357408 9.557847 0.1333547 -1.9036748 3.4727914 -6.1722403 -3.0187726 6.7511654 -6.6555986 3.0143876 8.149421 -5.9961467 -1.799905 5.364806 3.7559168 2.3364484 -5.147651 1.6048493 4.7565985 -11.7480135 2.3634517 -0.7256859 -1.102631 -12.025012 10.517565 2.0207834 5.7908387 -6.615918 -10.767983 -1.6119287 2.8693001 2.173825 -3.8144972 10.297603 6.1196413 8.13097 -3.1303318 -0.78036916 -3.2455738 0.45998424 1.912225 -5.6147084 1.7084254 8.8258705 -0.47277254 -2.0887642 -3.442198 6.691412 0.34770036 -12.999378 -2.345507 6.2710686 0.3519879 2.0806983 -1.2832084 2.0887551 9.010104 -8.474824 -1.4090788 -0.3288655 -0.74905026 18.556864 -4.574456 -2.3281894 0.080286436 12.328195 6.2236547 10.360684 -1.3616112 -17.150951 -3.4180748 8.379617 -15.187636 16.171854 12.493397 -6.4143248 10.5478 2.54015 5.1244807 -14.915441 11.87739 21.761461 1.980626 7.3719454 -0.52049017 16.265013 11.690178 -1.0539485 -3.0622394 3.1850648 7.176902 20.19465 -7.9387846 -4.561312 18.026386 -10.373355 1.6453086 8.744865 4.569794 -16.234558 -1.0679832 1.1975398 7.3591914 17.840773 11.537659 13.566332 -6.8855643 -11.945549 -1.7917957 -12.75192 -4.3502574 3.3907218 -8.494794 25.825096 5.82073 -11.372043 -0.15019608 6.4883003 5.740871 9.774008 -5.746331 -0.27893898 -0.7362337 15.065361 8.6041355 2.3355386 0.9238324 -4.955871 0.10712694 -8.469761 -0.7291475 4.7425084 -2.6237264 0.27227378 -4.1212287 5.2738047 -1.6524601 11.892363 6.513351 2.3309462 1.9709139 -4.3653116 7.9433403 4.287495 -0.8039558 -0.05572679 -0.18926927 -3.9197886 -3.2022133 6.333066 12.251311 6.707592 1.5827891 2.9575675 -4.6020412 6.0263853 8.543747 3.7752542 0.4169803 -5.5432105 2.3454456 -2.0383248 6.4444647 -1.7827725 2.779813 6.0878496 -3.6737292 -0.11498262 -9.428267 -4.391959 7.316114 -9.839708 -9.72366 -6.7354736 -0.7499751 0.9270091 0.6717595 1.8633621 6.7232933 1.4636683 1.6701986 -0.52595127 -1.6117898 11.9912405 0.031020343 -7.096475 -6.9197273 2.6747618 -4.1851153 -6.112528 -1.8730054 7.996341 -2.4881566 0.30771703 -2.9368172 -3.6219082 -1.4163266 8.226984 5.7402263 -1.1121552 5.3767385 4.3193445 10.4349575 0.7285554 -14.762437 -4.1716323 0.20498417 -4.4886947 -3.124698 1.0689336 1.4489785 3.0546377 -4.560619 4.6683936 2.7547355 6.9508524 -1.1856589 1.0765798 5.2925725 2.7658975 0.049727336 17.11092 10.148329 4.1546545 -7.878988 0.6191942 4.506119 2.755237 -6.491214 -3.4763236 0.591308 8.827828 -9.070027 -5.7428317 -5.6599197 7.482334 0.043680698 6.8106594 -6.7600126 18.362307 -5.7649617 1.4822983 -14.735203 -3.9224217 -2.5319438 6.0526175 6.3675694	CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonate(1-) is a nucleotide-sugar oxoanion that is the conjugate base of CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid.
10789345	7.7244167 6.004778 -0.38923314 -3.8203728 -7.8035846 -6.912852 -7.102192 -3.1419559 0.81133145 9.4670725 8.529123 -9.289519 -3.340043 13.931566 2.8153293 0.21106352 11.183914 -4.167235 -11.618718 6.5024614 -9.327879 -11.725175 -10.909767 0.16521747 -11.782894 3.6682003 0.045267284 18.132965 0.33745354 -6.657074 4.019275 0.075366944 -3.7477002 8.397272 16.051107 -1.6436347 -2.090415 5.4428406 -7.4733763 -0.5936728 -6.070958 2.359819 13.178636 -3.6645284 -3.2326412 -5.240368 2.8997571 -0.51789373 -2.9071794 7.14723 9.359009 -5.7653294 6.2069554 -0.19616033 2.7349818 9.122568 1.2201577 8.843253 -2.0051212 -2.6804368 8.782485 -12.117785 -2.5670395 16.880947 -4.188303 -4.4306607 5.7692575 6.0839095 3.1778321 -6.2384043 -9.016395 4.3690853 -9.729169 -2.565828 5.0598564 -5.0658026 -2.2995083 14.232334 3.762387 7.5567718 -3.9131918 0.15112977 -1.0285386 11.312185 4.432027 -10.320342 6.323137 -6.6521206 16.221863 -4.8833175 4.6730123 -3.8038123 -5.1043444 0.78306097 -3.592409 9.082235 -1.746523 5.453535 -7.001986 -3.3508759 1.7440919 -10.340142 -8.197358 1.442667 9.1363945 5.3875704 -8.560209 -8.103816 -6.5642567 9.597629 -8.921987 0.83879673 3.3239946 0.11980286 10.301502 -6.2480817 -0.85191023 0.017920464 8.962218 9.426005 3.0116234 4.980405 -5.6518006 0.1948975 9.875218 -14.9338875 12.8398075 7.096476 -5.947719 7.5045686 4.86867 1.7272997 -12.99293 3.547372 10.965675 2.619154 4.590148 4.68408 10.4289875 7.0407877 -7.2253776 -0.44087824 0.46624836 5.8386893 2.1750364 -7.889443 -7.373908 5.5466 -4.7026424 -1.8305295 -6.551965 -2.6954236 -9.935737 5.2054276 6.821841 -3.880543 4.7888684 6.343511 7.4255915 -4.809167 -6.0201216 1.2971745 -5.064974 -6.752464 -12.797044 -0.20874782 11.402588 3.472185 -7.02746 -4.7754035 -2.3969097 8.431223 0.61128414 1.1084192 -4.5938683 -5.276962 -0.20125133 10.484414 -4.6288114 -0.11450845 -3.7440565 6.5975056 -7.679698 0.6622308 7.0648313 0.96207833 -4.614287 2.1594875 4.214309 5.5566025 7.9357967 6.544697 4.0927896 -8.442898 5.8198137 0.96116316 9.567209 1.26921 3.6872325 5.5374913 4.7463217 4.359439 5.161541 10.020111 4.8956013 4.8365974 6.2783723 -2.3351827 3.0008185 5.5089445 2.152097 -4.0802774 -8.751539 -7.111486 1.6595784 4.305142 1.0236231 -2.564027 -0.56347877 1.531637 5.1266294 -9.968864 -3.8550615 -1.1136254 -1.6907113 -8.794707 -5.351221 2.3902488 -0.7176951 10.23349 0.7729467 1.5017604 5.618145 -2.5416403 5.6702294 2.2425888 4.674885 1.5373672 -2.7507858 -12.261727 -7.475883 0.93782306 -4.667753 3.1767893 -5.2822866 -1.2666271 -3.6429007 4.2296176 -6.3485103 -8.629628 4.0273404 1.3406818 -2.0174034 4.149109 1.3816073 9.931382 4.568695 -3.4254463 0.40794212 2.8064284 -8.261186 3.2722402 -5.833139 2.321351 -4.935109 -4.008136 2.2933223 -3.1475344 6.1308866 -1.181336 -0.6201182 -5.1071553 -7.65564 7.082876 11.9991 -1.2745521 0.2539636 1.4167335 -3.0987604 -7.394069 -11.198595 -2.9976492 -0.76801723 4.9666367 2.467199 -7.6452765 -16.374126 -0.5544072 11.2093115 4.562057 4.7673798 -1.8552692 17.2218 -1.8450346 -6.727007 -16.49563 0.10852867 -4.5807385 0.6614759 7.4798055	5alpha,8alpha-epidioxysterol is a 3beta-sterol that consists of 24-methylcholest-6-en-3beta-ol with a peroxy group between positions 5 and 8 and a methylene group between positions 22 and 23. An antineoplastic agent isolated from Sinularia sp. It has a role as a metabolite and an antineoplastic agent. It is an organic peroxide, a member of cyclopropanes and a 3beta-sterol.
110328	1.9642509 2.711539 1.6495581 -9.014316 2.248199 -4.721676 -1.8202472 6.6328287 -6.1136518 3.583287 4.733629 -11.568995 -0.09921208 -3.098539 -2.540145 -4.445301 -3.7829008 5.4542017 -9.142059 -1.4296633 -7.201659 -3.6449041 -0.7724394 -16.024517 -2.641379 9.554913 0.3703624 10.383096 -6.686507 -4.8914385 2.3045022 -5.4448633 -1.6196725 6.3555613 8.494226 6.607134 -7.6933956 16.377115 -4.626563 8.003479 -2.4310133 -11.984108 -0.79336935 -2.0411208 -12.014256 -1.0435158 -3.1334736 4.1454134 0.3529908 8.642439 7.194138 3.9781072 6.348267 5.909994 4.696008 -9.436256 2.430361 -1.7670822 1.2790436 -4.2075276 -3.6678455 -13.189891 1.7611319 14.91768 7.7403 0.22917922 -1.174838 -0.56809646 2.2038286 -3.391045 -1.3428472 -2.2258906 -5.053243 7.1415153 -2.6444798 -0.2206487 -0.19927979 7.6180263 1.4030007 1.6275768 -8.055049 -0.96906346 0.06109728 7.692668 2.819135 -0.4879806 4.7077107 2.913023 14.979998 -7.018354 2.179624 7.746424 6.6869917 -2.686636 1.013322 -1.2080693 0.30653697 0.86297244 5.402088 10.718689 6.1549273 6.1631236 -5.597576 0.106422395 -9.851096 6.6602106 2.0035696 3.709616 4.752475 10.45703 -5.6778164 7.249195 -9.172403 -2.0545633 1.7482342 -2.41053 -0.9729901 4.469073 6.273623 12.603047 13.276105 6.4208493 -9.251234 0.72703826 2.9238186 -16.59217 7.7158275 12.068511 1.4656423 5.5672374 14.563393 -9.900173 -4.510466 4.2050443 6.5079994 -3.5021744 6.0477147 4.235274 15.70261 -2.0386052 -10.006671 1.9722214 0.49240068 5.731489 12.2723055 -17.479317 -7.199966 12.697286 -9.799246 1.4996078 4.1198125 -1.4774406 -7.295021 4.5706735 -6.78638 3.9913557 5.9847507 11.956825 16.387985 0.17069171 -9.672515 2.2545958 -6.9965863 -9.369853 8.262693 2.7654014 6.237451 11.115033 -4.157484 8.080669 3.8843026 10.203447 -2.3414679 0.7658912 -3.6404846 -2.5534124 14.566208 6.17623 -16.66914 -16.990953 1.4112358 1.6208601 -4.6617913 1.5669767 8.222925 5.7981443 -1.7444042 1.515025 6.362642 11.92526 2.9181688 14.694667 -4.9131093 -0.62636197 -0.8635353 1.6941924 -0.008753178 8.741327 6.8973894 2.4680722 -7.9771786 -0.9762803 4.3563585 5.066523 2.1347344 -10.592224 1.3217325 -0.008258909 -0.19282603 0.06128551 -4.5336666 -2.0497878 4.978367 -11.343969 -0.9730434 -1.8116179 -8.835054 -0.44342363 9.689939 -4.9438224 -4.5305967 5.3987684 -5.7642403 4.7650785 -21.442972 2.163849 -5.705015 0.5455559 -8.1765175 9.995522 -0.5831302 2.4320738 -7.4876037 -4.5043607 0.90988106 -0.23726955 12.54725 1.200023 -4.108351 2.3967993 -2.7148502 -4.107058 4.473126 -3.0316722 4.4803996 5.6752872 3.1027312 -3.5561843 -5.1022463 8.110219 6.7817225 -1.9468793 -1.2966851 3.3126519 1.3825955 -4.020626 5.9113135 -9.151656 -8.854359 -4.0043664 0.7698821 -6.3267503 -0.76303035 -3.964595 6.932792 0.092476964 1.4667258 -8.355652 8.546398 -3.1372468 -6.6143627 -5.9132338 0.34198377 2.7020922 1.3545538 12.841236 -3.9170868 -4.65955 8.482873 -6.189236 -7.345516 -1.9091307 -4.291945 -3.4831383 10.596116 3.9956326 0.7772265 0.56038415 7.667988 7.5162306 9.033988 3.5964541 6.32849 -0.51879454 3.1334662 -9.619699 6.8570256 -0.9269444 4.7376504 6.458194	24-methylpentacosan-1-ol is a very long-chain primary fatty alcohol that is pentacosan-1-ol substituted by a methyl group at position 24. It derives from a pentacosan-1-ol. It derives from a hydride of a pentacosane.
5283011	3.813138 4.3626947 1.1107563 -6.0602727 -0.5960376 -4.7750015 -3.4906945 4.661458 -6.2857013 4.7195644 7.1693044 -6.6299615 3.8549309 -1.3173368 -0.28908464 -5.358992 2.9319022 4.009548 -9.290081 1.4012527 -2.9294717 -4.3963614 -0.41823304 -10.131729 -3.3321548 4.7055755 3.5872955 8.875699 -5.4192343 -6.3441696 -1.0834851 -3.7799644 -0.8096247 5.652016 7.683746 5.9266114 -1.4799439 8.978154 0.43875772 6.3675466 -0.66272485 -5.025017 -0.023605913 -1.7727745 -7.739464 2.3105717 -1.6887982 1.6114774 -1.8931386 2.9470575 5.8130274 3.858462 3.757016 5.5561543 1.7368969 -4.2818985 -0.74375683 -0.7312675 1.7988827 -3.1375434 -0.12886791 -7.063207 0.17130573 9.242199 2.5598044 1.0883943 1.0410708 -0.21725583 4.679623 -4.0758066 3.295655 -0.2893593 -5.19478 2.539489 -2.0517948 -0.43392476 -3.5439072 5.0708585 2.3276222 3.0648904 -4.7694993 -1.7394302 0.18284535 7.582591 1.8640013 -1.0246729 -1.7076705 1.1613239 8.546833 -4.5965676 2.2847977 5.2343655 5.4918017 0.41495663 -0.38752937 -0.5112964 0.57855535 -0.9924398 1.3294628 3.8550234 3.5604556 1.6262612 -4.870857 -1.6188194 -6.208175 5.1855197 -0.3097455 0.006083593 3.2320316 5.941692 -3.2952855 2.63962 -8.633728 -3.3665857 -0.33063337 -0.35644132 -2.3710003 5.597815 4.1000514 8.465637 9.225667 0.85159206 -0.67827606 -0.6364022 4.1976957 -12.240144 6.6343646 8.450799 -0.87606466 5.6811934 8.44924 -5.2912207 -4.5444593 3.4612803 5.9677196 -2.9670312 2.7151756 1.3719714 12.226634 2.405326 -3.5116801 1.2437025 1.0903246 4.706393 8.011882 -13.834055 -5.089643 7.656363 -5.8485284 0.20245096 0.034878448 -0.96940434 -7.048709 2.4548535 -1.5035062 0.65338266 2.967507 7.876908 12.309658 -1.6770526 -10.466475 4.189724 -2.0351107 -5.401916 6.741671 -0.51906055 4.5730658 9.320028 -4.3579226 4.693296 1.6981499 8.01362 -0.6516266 2.8436923 -2.4593453 1.0572166 11.163393 4.050676 -7.8023915 -7.6729727 3.2618346 -0.14118189 -6.1022305 0.72811526 6.0338244 3.5934057 -4.596341 0.20750768 1.8627158 6.302681 3.2765446 10.248602 0.095737144 -1.8757333 0.9969342 3.1493733 4.8821783 4.176992 5.0609026 1.5260805 -3.7095146 0.32392427 2.1343572 2.4293144 0.006063573 -5.754167 1.7319694 -1.4779701 2.4282973 -0.22816129 -2.7536082 1.8807178 5.669153 -7.583047 4.1768155 -3.1240826 -4.153221 -4.548991 6.653446 -2.42809 -2.3936243 7.911496 -6.173721 4.478064 -13.189467 3.7157815 -4.392056 1.3589506 -4.390849 5.0256844 1.6173215 1.991871 -3.2152286 -4.218592 0.6554458 -0.15809482 7.0074806 -2.1517763 -4.438196 -2.9972036 -2.2717636 -1.7561594 1.3123646 -2.050851 0.9636976 2.5363913 0.39699125 -0.58609575 -3.8848672 6.274671 6.1837263 0.24035786 -1.5427377 1.2622948 0.99562365 -3.5194607 7.322474 -3.8352234 -5.901284 -5.3964963 2.5421815 -6.3442993 -2.2290325 -3.240324 2.02476 2.058752 4.357433 -4.408615 6.0609975 -2.9872634 -4.5102124 -2.6820583 2.876876 3.2726357 -1.0684388 8.56854 -2.7680564 -0.40512976 4.132222 -3.68622 -7.06525 3.3770354 -2.1218438 -1.083435 5.5810437 3.79028 1.7400181 -1.3161522 6.014649 5.354816 6.9856997 1.81005 3.403926 -0.062040713 1.7706122 -4.1155086 3.5080264 0.7349235 4.2678847 4.5433044	9-oxo-10E,12E-ODE is an oxooctadecadienoic acid that consists of 10E,12E-octadecadienoic acid with the oxo substituent located at position 9. It has a role as a metabolite. It is an oxooctadecadienoic acid and an enone.
5460950	-0.35800976 2.9670196 -0.14457652 -2.9936757 -0.12637994 -5.0220337 -3.0563042 2.1722858 -3.4564216 1.536144 3.19759 -3.425535 0.42712528 1.1588914 -0.11823486 -2.38094 -1.2232883 0.16138583 -4.330845 2.240504 -4.5736303 -1.902833 -1.7944758 -3.5958307 0.007134162 0.7148211 -0.19683003 1.914756 -1.2819357 -3.5130858 -1.5188292 -2.4850113 1.2215992 0.43432814 0.25712138 1.7596834 1.1575704 1.3785223 0.3299998 3.269847 -2.566038 0.041803993 1.4207566 -1.2322123 -3.2101433 -0.66835403 2.1682765 -0.7869556 -2.2598495 1.4155325 4.3819556 0.7868409 0.56956947 1.8369038 -0.30872148 -0.75460386 0.19497928 -2.6439507 -2.90249 0.05559974 -0.90843207 -0.4403373 1.1409057 1.7365123 -1.2725388 2.947949 -0.13264064 -0.079378664 -0.61800563 1.1948498 0.081195265 3.0807855 -2.652423 -0.20020287 -2.241624 -0.28823546 -1.1092327 1.4187417 0.24586722 3.7710485 -0.5651285 -2.2416985 0.51995385 0.20970234 -0.32432815 -1.2217 1.5887023 0.50406265 1.9704446 0.43723786 -0.5541644 -2.2785408 -1.2244298 0.74740165 -0.88890564 0.9041494 -0.26381788 -0.16594514 -4.51201 -0.14106897 0.30197287 -0.17323133 -2.071967 -2.346376 0.4381346 -0.56614083 1.1785746 -2.2042267 0.5976756 0.13025978 -0.7099606 -3.4802988 -3.3214436 -0.703735 2.8564377 -1.6036254 3.7789521 0.6032373 1.489285 2.248781 0.7151771 -1.036135 -3.6804955 -0.2933829 3.3585842 -3.2260826 2.1571124 4.4959774 1.3857946 -1.392152 4.938959 0.4349405 -3.3991625 1.4906627 3.0048664 1.3272959 -1.4729108 -2.8121338 2.1756508 0.083279796 -0.49320802 0.3545937 0.7201535 3.312083 6.60162 -4.1064515 -0.080049776 1.3592621 -2.4915078 1.4118742 4.686292 -2.5948136 -5.8928294 0.14807269 -0.7754007 0.70416516 2.6411185 0.50793546 0.8931409 -3.0063396 -1.977456 0.20786552 -1.4204996 -3.2305987 2.2513888 -3.3575494 6.252579 1.5787104 -1.379015 -0.8007108 -0.914318 0.24663563 2.5485313 -0.27904165 1.684049 -2.737284 4.792013 0.42976275 -4.165625 -4.1842446 5.6731296 -0.12594754 -3.6778362 -0.32433623 2.900237 1.1363633 -3.8414202 1.1988814 -0.011338711 1.0384668 4.7396245 1.1296382 0.28774753 -2.8902655 -3.78711 0.031593427 1.0755861 1.3527129 -0.1482173 -1.6632766 -2.129949 -4.6142964 0.81582403 1.3781316 0.70177865 -0.16846934 1.8965526 -0.5560851 3.6293366 2.1436105 -0.30546623 2.7266104 0.3290133 1.2544471 2.428364 0.81782055 -3.46843 0.8699799 0.6338395 -1.0058365 0.5865131 -2.9276612 -3.193075 -0.31820178 -5.803067 0.41291738 1.9814538 -1.3934824 -2.1688366 0.009815313 0.29950985 5.414938 -0.2626222 -1.6038623 0.04542911 -0.05823881 0.03277351 -0.81824803 1.1430541 -0.10208964 1.129761 -1.7523135 -1.3078895 -0.1937963 0.15082711 -2.5580616 0.46670392 0.06969827 -2.900969 1.558906 1.702865 3.9359853 0.5946764 0.32787108 -2.7157934 0.7164862 3.3260555 -3.492034 0.9930017 -2.3668787 -0.3625198 -1.9845833 -1.7944463 1.0871353 -1.6309808 -0.33344102 -0.028867066 1.175818 2.029044 1.299217 -0.470661 -0.2259496 2.205879 4.632503 5.739201 -2.4270473 2.2890475 2.2980237 -1.5895202 -1.0709751 -3.6298838 -4.2376866 -3.48369 2.9568396 3.5546536 -1.3569076 2.9759536 0.0770523 2.6202111 -0.8940607 4.5308933 0.9697726 3.0069487 -2.150249 0.19065133 -2.6223726 0.35350457 0.78811496 1.1791221 2.2537036	Phenylalaninate is an aromatic amino-acid anion that is the conjugate base of phenylalanine, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and an aromatic amino-acid anion. It is a conjugate base of a phenylalanine.
5315233	-1.9852837 6.8541393 -2.4517574 -5.388196 4.022211 -15.574529 -9.281659 4.1309156 -7.3904705 4.432556 13.162967 -13.321367 4.5231123 15.70579 11.927717 -0.027570551 6.3063755 1.0643518 -16.883167 8.076181 -6.1069126 -9.185129 1.1278194 -12.5974045 2.4728823 1.5088444 1.3745328 13.348381 -4.124362 -3.525022 -0.28108525 -4.054543 6.193884 5.646957 0.56827825 4.2805147 4.8581285 2.8272507 -0.31624177 -3.6178098 -5.26758 2.9422836 2.046763 -9.403739 2.8528888 -5.3436418 12.851549 -6.4881926 1.6189253 9.522212 10.303118 0.95424604 3.658157 3.4454632 -3.0470166 2.6838355 -12.588984 -5.5864453 -3.4792953 -1.3555901 -6.0860085 -1.4628195 -3.3566062 2.042548 0.98604226 -1.935951 0.7789915 0.9122764 -2.9999933 2.8445477 5.2927585 1.7824283 -0.41775885 2.45675 -3.4689462 -7.6122513 -12.219021 16.324726 13.269364 9.52483 5.703107 -5.7298017 0.42265242 -2.122404 -0.55048347 -2.9518228 -1.0045775 -6.401056 15.236508 -6.1013575 -0.34586513 -12.454977 -0.98108554 -0.39340353 0.98872197 0.061628893 2.233678 1.5213062 -12.313446 -0.08236526 1.2414086 -11.28997 -11.868897 -2.246706 9.581158 3.9104702 -1.4234492 -7.73241 5.432948 -2.1705577 -6.43472 -4.7663603 -4.165394 -4.1211386 12.5986805 -7.9482965 4.645385 -1.3388734 2.8898704 11.491956 5.6770372 -1.0453992 -6.9066963 -4.2843595 15.419199 -13.146524 6.5863733 11.516126 -4.6706944 2.6108785 3.9132168 1.1482868 -12.481182 -2.8699932 14.188624 9.347043 -2.9309084 -8.268503 4.543349 10.437848 -3.5394378 -0.06391674 -0.2392295 6.8208 17.371351 -12.319613 -2.3125217 0.99599695 -12.192191 2.490605 14.874996 -6.720478 -21.986095 4.356761 -4.886378 3.2828836 7.8811226 -0.33428442 -0.6125317 -14.413939 -3.46751 -0.27256358 -0.5027449 -5.400357 12.819526 -2.2342994 17.268011 7.018666 -4.0636616 -10.357301 -2.5641263 3.094164 11.728225 -2.811539 3.6262946 -3.4275908 6.2369695 -0.7228407 -7.321524 6.918837 8.238846 -1.9851419 -15.923734 -6.7839212 6.3514714 -2.4092772 -9.57899 0.029150426 -2.68523 2.4227648 9.438086 -3.0180972 0.84679323 0.9542396 -10.352822 -1.032442 9.375995 -3.5008297 -1.5076824 -1.934298 6.1419854 -15.317185 3.8515851 4.1750937 0.8542603 -2.6020374 -2.1707623 -5.7812047 10.226768 3.7019606 -0.9128789 10.819184 2.7529335 -3.4475427 6.5671916 2.6320007 -0.65208435 4.2292333 -1.7375263 -7.7362394 4.4970684 -14.655416 -11.738499 -4.02839 -9.701275 -1.6785204 8.046665 -4.549 0.3435108 -5.799489 8.108588 16.200779 6.4657907 -3.2558274 -7.349887 -1.5766705 -6.753095 2.4254158 0.18782935 -6.3110304 -0.30296364 -8.464656 -6.2833614 0.9113645 2.188331 -2.3772383 1.566182 -0.9729456 -4.8041873 3.211153 2.8338385 14.3937435 2.3788126 2.821962 -6.225474 -1.5209887 6.3682704 -8.038301 -2.2183483 -9.610265 -1.6424966 -8.541449 -9.77398 4.328199 -15.238558 -0.33256495 0.18764226 1.5018361 1.0481988 8.344259 3.1702185 -5.5481305 -0.9275942 15.482279 13.629537 -4.6269975 7.04045 11.075818 3.4901521 0.07625173 -14.695164 -10.5513315 -7.5789595 12.226047 9.068363 -7.807866 5.8607135 -1.5249089 11.602491 3.4185128 -0.56642944 1.1372974 10.47448 -1.3651575 3.3987803 -8.605012 6.4452634 -5.6247396 3.1949368 6.5460744	(+)-trans-epsilon-viniferin is a stilbenoid that is the (+)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (-)-trans-epsilon-viniferin.
104994	-2.0220137 5.3179903 -1.4943641 -1.1383562 2.3007176 -4.365398 -5.786906 3.8298357 0.77067494 1.7315179 3.0881338 -5.2985287 0.4537117 6.57684 3.2684352 -0.14616276 0.034000665 1.4410067 -7.5844994 2.9022985 -5.791328 0.36401185 -4.4438863 -2.0764863 -2.7889 0.006000027 -2.1857173 3.325438 -0.284952 -3.7715354 1.4502448 0.71666414 2.1855133 0.9847306 3.2852275 0.5810711 3.1433434 1.6433661 2.7918932 -1.9418906 -0.65769994 -0.22043744 -1.0256882 -0.957571 -3.1208234 -1.5601118 3.873325 -1.2106718 0.8535285 0.6270007 3.747643 -0.9230555 2.4749844 3.02058 0.7667329 -1.9011059 -0.62065697 -3.8904736 -3.4555342 -2.4219787 -1.6921226 -1.187596 2.2402098 0.5345744 -2.928726 -0.36895758 -1.7358862 0.029267728 0.1956698 2.3288043 -1.3031964 0.99219203 -2.7754898 -1.974806 -2.2636683 2.1570141 -3.7174385 2.6817267 2.8495703 3.9651313 0.9614086 -0.6431517 3.745713 3.3307915 -2.3058302 1.0489779 3.5798042 -0.50455385 2.4324288 -4.3340573 -2.4869475 -3.6321218 1.2331935 -1.2845426 -1.0060194 0.8671918 -0.63669825 -0.01710999 -2.4028811 -1.1647496 -2.676407 -0.7945553 -2.5487142 -0.43228662 3.7980592 -2.0770106 3.095396 -1.3742503 -0.61415875 4.5630565 -0.85762554 -2.6035647 -2.2138917 -2.24015 4.440934 -2.1151397 3.3818703 1.5162132 5.3346562 3.40424 3.0620267 -1.5085686 -6.7524815 0.01547768 4.5688486 -1.779774 7.3128343 1.7079433 2.0124936 3.1266887 2.8210635 0.7053974 -5.4618506 2.4294584 7.227619 1.6445192 0.14380367 -4.126548 4.873826 6.7841163 0.87288785 -0.7672242 2.25238 5.0705824 4.979267 -3.4365044 -1.3130826 3.867269 -6.6077003 0.94677144 4.851257 0.44364247 -8.687122 0.29806778 -1.2626356 -1.6200554 4.2147574 1.7346476 2.7063837 -5.1297426 1.0577971 0.086420506 -5.601737 -1.9183571 1.605015 -6.393763 6.7563186 1.2847764 0.4019974 -0.3087582 -1.7240257 -4.4131193 5.271258 -3.3066955 3.712943 -2.0767665 -1.3270683 -2.8310125 1.4897717 1.2933211 3.4540575 -1.6476593 1.3398049 -2.3648703 5.949112 -2.8094752 -3.3413525 1.7429495 -1.8181639 -2.5746613 9.159669 -1.191658 -1.1870235 -2.1525238 -2.6727414 -0.88689953 -1.6451399 -3.5953 -0.2666697 -2.2925653 4.352447 -4.4181924 2.5793657 1.8207566 -0.7750368 3.7475345 1.9970324 -3.4026325 5.503279 3.4818842 1.4231045 5.073613 3.6645718 5.745599 3.5021627 4.233225 0.8623204 4.213805 -1.7875391 -0.78687626 1.7147818 -10.895633 -3.1515644 -2.0821917 -4.215545 -0.957309 2.5820966 -4.033046 2.6363006 -4.0256796 -2.5373251 4.297229 0.5093112 -1.277707 0.07763538 0.31481892 0.19203818 0.87799466 2.6124504 -0.10443795 1.2904233 -5.2972994 -4.467011 -0.8848267 1.5373131 -0.7705434 2.023558 -0.352561 -2.3116844 -1.0249048 4.075445 2.705929 4.23348 -0.6588237 -2.4603465 1.9644703 0.58582795 -6.271321 -0.83283484 -2.8894343 -2.0793903 -0.8338506 -3.0780995 3.0388587 -3.5963147 -0.22392236 -1.2649969 0.7411459 -0.31241968 1.6157308 0.5111784 1.6440134 1.3624301 2.976399 7.122855 -3.9694686 3.853608 0.17139821 -1.7749317 -1.1815615 0.009925857 -3.2616074 -1.7264794 2.5354402 1.9459058 -3.7476804 -0.08016776 -1.9461339 -0.018107153 -3.2552905 2.222972 1.1549175 1.9448526 -3.2457676 0.14234522 -1.0082742 -0.08339101 1.3430257 -0.37246215 0.0076404344	1H-imidazo[2,1-i]purine is an imidazo[2,1-i]purine. It has a role as a mutagen. It derives from an adenine. It is a tautomer of a 3H-imidazo[2,1-i]purine.
86289332	8.162928 13.409627 4.6758685 -12.189454 5.9879413 -10.161665 -8.215404 8.0872345 -13.398621 10.6480665 20.883919 -14.453957 5.945273 2.23186 0.5657029 -8.946585 0.9818946 12.266629 -24.19007 1.8484893 -7.3765945 -7.293256 -0.37158012 -21.198544 -11.116335 14.130265 -0.14279258 22.814772 -11.849239 -13.687783 0.6746075 -11.157142 -6.1975937 9.484001 21.592354 13.82113 -5.47137 28.123098 -3.1534483 10.876313 -2.5815969 -17.909637 -5.0140376 -6.9041324 -20.810514 3.6462045 0.9233912 3.1022642 -2.6632984 7.974474 18.64821 6.3701806 15.607358 8.526792 10.921107 -15.977122 0.24940854 -1.7120548 -2.004389 -9.816945 -1.2327499 -21.938257 2.8534806 26.1779 9.757235 3.6626332 1.8658453 -5.1546507 11.088923 -11.659379 2.207174 -2.5743997 -10.65768 10.100813 -2.6739607 7.0230365 -8.931122 15.807781 5.822012 6.4658084 -10.943068 -0.47647426 2.4976568 15.85075 2.3275266 -0.98211455 6.695426 5.8649883 26.740519 -13.629996 2.0924692 9.446884 15.921524 -6.145506 -4.532458 -0.27185598 6.0090356 -0.6042801 11.617198 13.424598 11.773826 8.253441 -8.809927 -1.7591877 -21.363533 9.749999 3.2013443 -2.460858 10.064346 21.475151 -12.952254 5.5479784 -22.635532 -5.851131 5.0924273 6.907438 -9.60601 10.190119 13.2335 18.1678 28.853022 3.291237 -8.388997 1.2051529 13.19054 -41.66944 21.600319 28.151321 -1.6199645 20.71577 22.696478 -16.401407 -10.113858 9.280943 16.848936 -3.4232833 10.103762 4.009612 27.880987 4.8916874 -11.300932 3.0627604 2.4727325 8.65008 23.922031 -31.66979 -6.335843 25.623232 -18.864565 1.03601 5.531859 -0.08533147 -20.22895 4.161948 -9.781829 8.927004 6.6593823 22.924366 32.72797 -4.7524962 -20.729479 10.0357275 -11.60779 -14.08892 20.151718 0.35315365 9.303171 21.618517 -10.268395 15.838164 11.441123 20.671404 -1.0035907 4.650269 -3.404189 0.17575052 31.978725 8.0936775 -19.135227 -20.616056 1.3462323 5.994535 -10.16617 -4.11736 15.608797 7.9589014 -6.6184883 1.2012117 8.592504 15.006729 7.147294 27.959555 -2.3176816 -3.3173926 1.8825903 4.706504 5.5597963 12.389629 9.243161 5.1521907 -11.2755375 -0.7455035 6.133606 3.9928882 8.982336 -9.947375 0.9394851 -4.446985 3.4596345 1.4838908 -11.134621 -0.9867333 10.3086605 -18.648594 -0.43686935 -1.94769 -5.2225423 -4.079487 19.632532 -7.0630903 -7.7581096 15.216676 -12.4535475 7.201229 -35.62874 3.8291237 -14.377965 -2.7404077 -8.62956 11.859701 7.8084393 7.00894 -7.218806 -12.565105 5.4388857 1.0615649 24.807533 -3.111508 -14.354307 -4.3431067 -2.1468167 -2.9026291 7.464243 -7.6000834 6.162657 8.042099 0.6671556 -1.7113516 -6.013769 19.482954 11.70185 2.9099188 1.2533258 2.1738818 5.5937963 -7.1630063 13.878265 -13.270146 -15.3829365 -10.835914 8.521626 -10.379994 -3.7039652 -11.44339 15.605995 0.79187137 5.7101517 -11.662839 15.776957 -6.355606 -11.694558 -4.9298654 5.2540793 3.2044888 4.1237073 26.73104 -5.02189 -8.036206 15.901608 -8.962703 -7.7906036 0.6432044 -10.58236 -0.8016551 17.55064 11.066668 6.349493 -8.265824 12.044185 11.267809 15.435048 6.8923974 12.580542 -3.902154 13.008149 -10.645804 3.1693304 4.938399 5.8041916 9.394161	1-arachidonyl-2-palmityl-sn-glycero-3-phosphocholine is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at positions 1 and 2 are specified respectively as arachidonoyl and palmityl. It is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine and an arachidonic acid.
5318644	-4.343719 5.09575 0.6964948 -2.4797091 0.6222339 -17.271801 -4.789785 1.838733 5.979488 1.9956299 8.137494 -12.126961 -4.6146436 17.326145 10.478502 -0.97166026 8.463283 -3.8300161 -23.34717 11.037127 -5.799699 -12.2345 -3.558889 -8.324196 -1.9914292 0.07301974 -0.80883723 10.565123 -1.868848 -3.8280296 1.2543616 -1.036523 6.6885004 7.389512 8.489179 4.2483387 -1.9661413 6.1702137 3.0080335 -2.8835526 -5.565185 3.2462173 -2.8884475 -7.4318004 3.0172825 -2.6587577 8.25117 -2.0319843 3.1205356 16.68989 8.885616 -1.8571944 6.4906654 4.818819 4.387154 3.003055 -8.077161 -0.8132359 -4.6879745 -2.6376002 -2.561122 -5.905474 -2.5541692 3.829092 -2.664652 -2.2935603 2.5043077 3.822174 -2.41296 1.8464763 4.372134 -0.027750537 -3.854651 3.436952 -2.5793922 -7.677335 -13.91213 17.374168 8.060771 8.736336 -2.2529395 -8.468137 -2.0955603 0.6850911 3.7153301 -1.4066808 2.4812062 -2.1285954 14.089398 -6.381603 -2.2188194 -7.997215 -0.5009222 0.29492813 2.9289384 -1.1670916 5.6259656 2.064349 -4.5739317 -0.6965903 3.472665 -8.905648 -13.345934 -2.4306023 9.548261 4.4932117 -0.05660631 -4.1560526 4.1695147 -0.2614326 -8.163318 1.324678 -1.0441321 -1.4446944 14.472996 -8.714647 -1.1831911 -0.22809032 7.5513973 10.942053 9.587361 1.9966128 -10.7035055 -4.314456 10.604126 -15.353275 11.316482 8.710157 -12.053812 5.2561646 2.36417 3.3539314 -12.980717 6.4109025 20.678463 8.607392 0.7856937 -5.621863 9.889437 14.249187 -7.780398 -2.5128477 -0.927778 7.3636136 20.44602 -9.749915 -4.7832637 6.6071343 -11.126449 1.7875248 13.384706 -1.8734353 -19.20505 4.5583825 -5.35879 6.892192 14.063512 4.7906775 7.9723816 -10.799044 -10.499397 1.1588724 -5.0432053 -4.454103 13.789891 -4.266489 23.176304 8.137102 -5.423279 -4.3647904 4.1273384 7.4012938 10.31605 -4.4599166 0.8979247 -0.11559565 9.511875 5.741029 -5.52812 3.3500433 -0.47330797 -1.4022895 -13.548073 -4.0254536 4.6866302 -4.5650296 -4.3428764 0.4264455 0.67946875 1.081121 7.972443 0.5355914 2.0396717 3.7720153 -7.361097 2.678246 4.384131 -2.2722087 -1.5635306 -2.088613 2.7040424 -8.675283 5.0580416 8.194448 1.027888 -1.1909618 -3.84298 -1.7934566 4.3213887 5.56937 -1.9870677 5.348108 -3.5752578 -1.8966125 2.2703598 4.59522 -1.9776835 5.889008 0.5728805 -7.172676 1.1244782 -9.699262 -5.769161 1.7989836 -7.5000076 -6.5940347 5.125132 -2.2982366 4.520249 -4.6554513 4.4833975 10.803555 3.9735446 -1.6712265 -6.097326 -0.66714233 2.4642363 1.160866 -6.209913 -5.2014217 -0.979241 -7.713776 -5.817851 -0.7888751 6.430472 -0.5027312 4.4266953 -3.7048473 -3.8393178 0.96688724 1.7038776 7.711296 1.6456227 2.7408752 -0.8055649 2.776689 2.5423472 -12.997621 -0.9020644 -5.468202 -4.233466 -8.436315 -4.095979 5.61573 -7.4060383 -1.898936 2.0371113 2.0739315 4.066417 5.2983546 5.25827 -3.157242 -0.41039568 12.141124 16.772259 4.998054 4.963779 2.365572 5.894566 0.7295704 -9.213174 -8.945601 -5.8397565 6.5602174 10.389876 -9.247511 1.6177026 -1.7677605 13.251224 3.8572326 1.7555919 -1.1610205 15.275424 -2.9231894 4.7807393 -10.147504 1.5172851 -4.3627963 5.9032726 6.3037686	Isorhamnetin 3-O-beta-D-galactopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-D-galactosyl residue. It has a role as a metabolite. It is a beta-D-galactoside, a monosaccharide derivative, a glycosyloxyflavone, a monomethoxyflavone and a trihydroxyflavone. It derives from an isorhamnetin and a beta-D-galactose.
53297388	-0.9763458 4.6653023 -3.4857154 -4.3474374 -2.433694 -7.801499 -3.2406683 3.9792056 -0.5527241 1.7851927 5.215512 -8.526944 1.6940417 7.583099 4.0906396 -1.672206 6.686535 1.784773 -11.114984 3.936502 -3.4263077 -7.9178014 -0.030124709 -8.478887 2.8124726 -0.13877265 1.2580054 11.14707 -3.4562147 -5.269935 -1.8639755 -3.0535638 4.3733144 4.7272077 0.295035 6.513864 0.81775284 5.7345195 0.83990014 2.9032884 -2.6779852 0.8888029 1.2373779 -7.4538894 -2.0464401 -1.5131328 6.598557 -3.3260465 0.0976801 6.2930813 6.369202 1.2696775 4.223588 6.636601 -0.21549413 1.7725227 -4.7979784 -5.2066984 -1.4545698 -2.0908084 -2.2272716 -2.9814608 -1.4556224 2.4689796 -3.5559304 1.1761223 1.7421385 3.208669 -1.4887128 6.388819 5.1261115 1.4392248 -2.9894314 -0.75949377 -1.9259739 -4.930657 -7.9319854 7.352111 9.675574 9.740679 -0.62609845 -6.012998 -1.1400757 2.498663 1.8785243 -2.7178533 -1.1970509 -1.9847244 8.661439 -3.697422 -1.584325 -2.365249 -0.6000192 2.5204873 -0.017768554 3.6027265 1.4760962 -0.5638582 -6.257867 -0.8203995 0.8924781 -8.19987 -9.9807415 -3.8558774 2.4127235 -0.5405868 -2.4850748 -3.7438898 1.643235 0.9305228 -3.1633239 -3.1693196 -5.033322 -1.3367794 6.030233 -3.3051445 4.2890916 1.0923502 1.7443376 8.853568 4.092304 -0.15464234 -5.1978626 -2.740294 6.895128 -7.2199874 7.7949767 6.415996 -2.7566905 4.5536532 7.1659207 0.9772971 -10.915775 2.0936792 10.914558 4.738508 -1.5779338 -1.5638561 9.206562 8.657999 -5.1338205 -2.10991 -3.545439 6.2812743 9.161501 -9.856592 -4.1459894 1.502136 -7.750849 2.5313728 7.384519 -4.265334 -16.108032 2.4270344 -2.91403 1.276216 8.555372 2.1122296 1.6230203 -6.7711573 -6.439603 1.574265 -2.6738057 -6.0305343 5.0765615 -6.38886 11.3778105 6.143344 -3.8547657 -3.069959 -1.8385947 2.2511303 7.6345205 -1.0351481 0.23024298 -0.8940677 6.414321 3.7921023 -4.638832 0.5887365 7.8116865 -3.0122178 -8.889261 -2.475514 4.497299 -1.1657387 -8.643375 4.6535645 -0.8337321 2.532783 6.4041977 3.146876 2.468247 -0.991833 -7.844551 -0.7029473 5.588751 -0.076400444 -0.11050786 -1.8464572 -2.231142 -9.49814 2.7696452 3.9353886 -1.0901648 -0.27271718 1.6304936 -2.2536263 5.6470957 3.351846 -0.3285721 7.5285416 1.74968 -1.3833023 5.8099494 0.26225096 -3.4810221 0.9408727 1.9663478 -2.3529 2.1581483 -1.9056 -6.821273 2.355783 -9.446454 -0.726765 4.755244 -1.2111218 -0.10746983 -4.2211003 6.3602 8.343275 -0.078177065 -3.7526152 -2.1474037 1.3075808 0.10177547 -0.5211415 -1.4503753 -3.1140273 0.5503429 -5.721173 -6.736056 -0.043981224 1.0391977 -5.0129023 3.5333161 0.9137946 -3.4241142 0.2203728 5.053781 7.126014 1.6676347 0.09465609 -4.109342 -2.3747053 6.069337 -5.828175 1.5893544 -7.0752897 0.41963536 -9.733837 -4.065563 2.1488078 -6.9193425 1.4722404 1.9997493 1.0086943 2.058803 1.6460603 1.4102477 -0.6412631 3.3144784 13.592476 8.538762 -2.5348325 1.4967711 2.9661703 -1.5820841 -2.9737458 -12.679331 -5.0473757 -4.9435754 3.7723963 5.918258 -6.937803 4.684326 0.07600628 8.481315 -0.36353225 4.9518566 -0.21169475 7.392189 -2.843862 1.1639035 -7.5013385 5.1107874 -1.1644946 5.175159 7.585857	12-deoxynogalonic acid is a member of the class of anthraquinones that is 10-oxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetic acid bearing two additional hydroxy substituents at positions 4 and 5. An intermediate in the biosynthesis of nogalamycin. It has a role as a bacterial metabolite. It is a member of anthracenes, an oxo monocarboxylic acid, a polyketide, a polyphenol, an aromatic ketone and a cyclic ketone. It derives from an anthrone. It is a conjugate acid of a 12-deoxynogalonate(1-).
86583369	-4.8160534 10.736546 -0.17130244 -1.4112478 -1.2744819 -26.777498 -10.496531 -3.3446176 14.370229 3.3732767 12.840409 -15.074009 -9.076265 33.209812 14.951419 -2.6472552 14.355653 -5.580528 -40.807755 24.44792 -6.298195 -17.986454 -12.321405 -9.539117 -15.138095 -1.4913101 -5.378231 25.370398 1.153256 -6.2763042 10.335825 -4.35517 8.905913 16.728996 20.36917 3.0103402 -6.5501485 16.959246 -0.3042135 -9.949481 -12.384353 14.060401 -4.3529735 -9.649836 7.121195 -15.537089 10.239022 -7.0672693 4.091248 25.058414 15.634335 -12.10883 16.147783 8.352996 13.598096 4.625076 -12.00113 3.3387227 -14.450954 -5.824266 1.3400195 -11.659555 -9.816322 19.205362 -4.139818 -7.79949 7.81082 7.0326724 2.91425 -1.6193699 -1.6362827 -0.4201619 -7.6343765 8.073845 0.9901328 -8.929551 -29.418074 32.51856 10.605151 16.582691 -11.909461 -12.027997 -1.6653469 3.8733802 6.246099 -7.1196804 4.3614326 -7.550251 28.183603 -9.902045 -7.943172 -4.741652 0.76007277 0.8305966 -2.2616389 -0.6017457 9.637142 2.9707315 1.5497695 -6.316626 9.767931 -15.454015 -22.454334 -6.7041607 14.890098 11.849381 2.0216048 -17.32284 3.197624 9.944762 -10.291673 3.2268035 -4.4269323 -1.5718632 28.567303 -12.466839 -4.448143 3.9878557 17.659988 10.7821865 16.13386 5.5768385 -15.060915 -2.2879968 20.310076 -38.433334 26.321804 12.568327 -19.466555 12.363539 3.714355 4.827118 -24.256565 20.464018 34.525066 15.3935 7.307255 -2.8307016 15.929204 25.707653 -12.899446 -1.9540184 -4.0710826 5.74974 28.927162 -16.6834 -8.274909 15.906049 -20.540754 3.3245642 15.884195 1.9735348 -26.118622 7.5327654 -4.5657573 13.316153 25.336363 9.665808 21.075342 -14.153648 -27.212923 0.2842609 -11.285563 -3.9871204 17.620462 -8.458494 40.803284 17.536627 -18.67669 -5.7612963 12.908977 15.038075 15.585846 -4.319773 -2.4057107 -2.6607358 15.960743 16.728834 -7.8041778 1.8502932 -7.2967024 5.5016 -18.122177 -6.6829147 7.429029 -6.714099 -5.2815547 -0.9782614 6.543162 1.692554 7.618343 -0.99502426 4.8446274 7.405401 -2.447442 3.4480896 7.3243136 -7.1133337 2.7735999 2.952722 5.3002644 -6.6007295 8.194687 19.941696 10.421032 2.0482655 -4.869182 0.9265303 4.138021 13.097696 -1.9285386 -0.3364161 -8.386635 -10.314536 -1.5104499 11.751302 0.6386971 5.965733 0.6526853 -7.158432 5.9526477 -15.738002 -7.2550244 5.7769322 -10.564346 -14.865478 0.39109793 -1.1193745 8.973505 -2.197197 7.240426 14.502642 8.894754 -4.821885 -2.3126917 4.551835 7.0980926 0.6895304 -16.429842 -8.969464 -3.4373913 -9.831351 -6.7752633 -1.2766719 8.25805 -2.7401435 9.099859 -6.5518475 -8.362368 -6.4522614 2.248465 9.12757 5.311015 4.4661493 -0.119790345 8.805366 1.8233597 -22.002188 -4.271833 -4.491601 -12.250241 -12.5776825 -6.321504 5.0068207 -6.0713677 -6.199101 -2.8995183 6.4824924 7.0471387 5.8803377 5.7509575 -8.289042 4.162952 11.025219 32.646976 3.2418902 4.964271 -0.7405279 7.769451 3.9282072 -17.335178 -12.966328 -13.5151415 17.074955 16.627634 -16.282665 0.4159982 -5.828749 18.34092 -1.295844 3.7558208 -2.9414818 31.532354 -7.7741537 10.318249 -21.601503 -5.9122458 -8.226089 6.177531 16.856058	Cleistanthin E is a member of the class of cleistanthins that is cleistanthin C in which the hydroxy group at position 4 of the 2,3-di-O-methyl-beta-D-xylopyranosyl moiety has been converted to the corresponding 2,3,5-tri-O-methyl-D-xylofuranoside. It is a member of cleistanthins and a trisaccharide derivative. It derives from a cleistanthin C.
73427363	-6.6676593 20.359684 10.588284 -3.7872696 -2.6730282 -50.70412 4.6664457 -1.4913414 27.928986 11.26097 1.4296838 -13.249495 -23.319715 14.809769 11.456846 -5.087884 14.370091 -20.69028 -59.3698 29.897846 -15.334946 -40.12273 -29.057167 -14.002549 -20.739485 6.782852 8.944176 17.130829 3.2764149 -16.452837 7.2995043 -8.642521 5.670011 23.61385 41.50339 2.14768 -13.837511 26.472517 3.5862894 0.8840962 -28.393278 11.449999 -1.6878417 1.437137 -8.922441 0.49818844 -2.8707094 19.587975 -6.650718 51.356636 20.239101 -7.4642572 24.96616 6.154288 35.40694 2.421705 -7.6473007 27.907766 -9.353085 -7.0197363 13.440683 -20.177706 4.279992 18.888954 -16.644745 -1.8600421 14.315222 9.638777 -1.7020705 -17.958643 1.7480265 12.395203 -26.83987 9.248927 -0.05433701 -15.213895 -40.345345 28.004787 -0.23914275 7.6294746 -24.090988 -19.478025 -12.790505 8.341059 15.482036 -8.317385 22.55879 8.243418 22.373798 -6.5709834 -1.5901754 -2.0195835 -1.7426512 10.027049 -4.258233 -7.079873 21.041954 6.538922 -3.6091547 -9.949852 25.48117 -2.927111 -35.392445 -4.385663 22.347979 8.617275 -6.3263497 6.077338 3.459943 14.310895 -18.22739 13.145906 8.176946 -5.2417126 37.838493 -24.16089 -12.431221 14.546086 26.380867 20.82518 21.172333 9.752097 -30.14491 -9.13307 18.459795 -46.42043 38.747467 23.842384 -30.400688 20.3499 0.038962904 13.584515 -35.02778 41.2153 54.523773 8.674811 11.032618 -7.8889318 44.02764 33.36553 -20.958931 -1.2696651 9.199705 13.108561 54.84055 -23.71213 -19.74976 40.73685 -29.705723 5.2178364 18.38011 12.570973 -26.943125 10.144086 3.5127838 14.418242 47.503742 27.14884 49.262615 -11.551602 -45.70513 0.0074205394 -22.945564 -1.9388663 12.714692 -7.431183 70.3754 17.504833 -28.824202 0.99208975 18.86869 27.68369 22.556292 -7.5504575 -9.794412 2.4494998 38.209274 35.602295 -9.624666 -6.1389284 -26.115835 3.4420664 -26.646082 4.195772 4.3040876 -6.768726 6.6727705 -17.974638 11.550679 -1.1885897 18.795395 14.91138 7.5779457 14.326228 3.204484 19.680882 8.945175 3.707445 6.7178826 4.9155383 2.1209903 -1.0145319 14.703385 33.25653 14.797889 -3.2047694 -2.9552233 -0.26294786 0.39236456 20.19721 8.395618 -6.004509 -18.813618 -8.635239 -10.2298975 20.56691 -7.649712 -0.9341066 14.839398 -13.97154 -4.467642 -0.6934649 -3.1638052 26.584269 -15.120216 -23.059446 -23.735378 11.84573 8.252693 15.035206 1.6578896 7.601182 5.483545 3.0429032 -3.0570786 1.3415118 25.807587 -0.64597374 -36.993633 -18.757261 -6.160699 -2.4131193 -1.9150162 -6.1221757 22.191212 4.1235037 1.699104 -16.314749 -8.6034565 -3.859872 11.886454 8.7411785 -16.006222 15.140764 15.501722 18.786919 1.8759419 -35.31865 -15.285457 9.599746 -17.48839 -17.952282 6.97165 -2.31179 5.128016 -10.267997 18.577425 13.526827 26.785309 -8.292187 4.0611587 3.0774205 -0.3181103 3.2706754 39.53127 36.197014 -5.3992243 -17.196537 16.227661 15.802538 0.059033692 -4.570895 6.210748 1.348972 25.849775 -22.243069 -15.838424 -7.781044 30.793518 7.5318794 15.569235 -18.477009 46.493347 -6.3948193 8.73132 -41.289997 -7.283792 -10.3827915 22.78205 11.998526	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp is a linear amino hexasaccharide comprising beta-D-glucose at the reducing end with at the 4-position a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety, alpha(2->3)-sialylated at the terminal galactosyl residue. It has a role as an antigen and an epitope. It is an amino hexasaccharide and a galactosamine oligosaccharide.
1088	-0.7823978 0.5193608 -0.59099436 -1.2116333 0.36949503 -1.2484871 -0.35933694 1.040419 -0.94758564 0.25304228 0.4745355 -1.0921309 0.5826132 -0.8141006 0.04509267 -0.9823312 0.4346981 -0.47647366 -2.3368387 1.6699694 -1.0919862 -2.1376615 -1.1675414 -2.2422168 -0.7152289 0.56821 1.4114907 0.9705641 -1.0333475 -2.6151302 0.059765458 -0.6629815 0.42391753 2.4723659 0.645518 2.5380168 0.1255026 2.5690641 0.31318268 1.604957 -1.3702172 0.5383397 -0.20329133 -0.06655513 -1.72455 -0.0403701 0.7167299 0.11437979 0.09283294 2.1537247 1.2752506 0.58467674 0.87366533 1.5482787 0.974144 -0.32683286 1.3704002 0.73896205 -0.30032626 -1.1804097 0.48241884 -0.7676653 2.0504618 1.6859076 -0.93992656 0.66811186 0.73291856 0.12917313 0.22140595 0.30169737 0.8774917 1.4742515 -1.6830552 0.5018884 -0.7560077 -0.321811 -1.2812092 0.112079255 0.5296828 1.3529902 -1.2352309 -1.3835475 -0.7457005 1.9526047 0.7269781 -1.7159667 -0.6550453 0.48387322 1.399221 0.16046792 -0.8250337 0.21219075 0.49695748 1.7731398 0.7519875 0.61928296 0.22026652 -0.6264734 -0.21194032 0.11530259 0.71373284 -0.3352256 -1.6806957 -1.1489643 -0.40152794 -0.21820381 -1.3366318 -0.56185156 0.0063931867 1.1317563 -0.99186146 -0.9051681 -1.7164464 -0.55418956 0.39071795 -1.2280687 0.81074727 1.5003183 -0.64285856 1.6096622 0.66237855 0.17922118 -0.54238224 -0.36502272 0.60860306 -1.5223248 2.0118952 1.1999873 -0.60633403 1.3158904 1.4874972 0.19251916 -1.4213312 1.4966469 1.3343787 -0.43028748 -0.61388594 -0.05682473 4.1019626 0.8331976 -0.7357178 -0.8962603 0.2658258 1.1920878 1.874131 -3.1815615 -1.1269442 1.639558 -1.7779863 0.646411 0.5800587 -0.48862672 -1.8790233 0.9603084 0.27071875 -0.21948022 2.214904 1.1546253 1.9081929 -0.75746727 -2.8708777 0.011222672 -1.3606037 -1.2253559 0.80144894 -1.0691752 2.4401975 1.6498398 -1.4269116 -0.12300173 -0.088412024 0.555995 1.7017595 0.28495717 -0.048689015 -0.14394562 2.5555475 2.3543382 -2.054903 -1.8241242 1.2230192 -0.9143369 -1.0323617 1.078024 1.6076351 0.6477705 -0.9265188 -0.010518402 0.41622573 1.1774739 1.8657988 0.9453953 -0.06626863 -0.58698714 -0.21925798 0.21710338 1.2268324 0.9717597 0.9977431 -0.6375965 -1.2781242 -0.2651237 0.7234335 1.6629691 -1.2652767 -0.59043074 0.7351791 1.0627365 0.7467777 0.9769671 0.22726676 0.7970053 0.13667597 -1.1463606 1.6208539 0.22856855 -1.9894794 -0.47662887 0.898765 -0.097090915 -0.06991876 0.71830475 -1.321592 1.2302526 -1.5788112 -0.08999136 0.21884793 1.5970397 -1.3556789 0.89241475 -0.78284323 0.374845 -1.9059454 -0.69890237 0.58792776 0.40249464 0.59759074 0.21011536 -0.5549422 0.12194978 0.66446424 0.58301395 0.01357457 0.03401974 0.64415455 -1.3083203 -0.17737263 -0.123550475 -1.2512832 0.41615376 2.0047905 0.73232454 -0.06555751 0.47901005 -0.98466045 -0.721162 1.7280121 -1.3171204 -0.12877116 -0.7330872 0.7813173 -1.479011 -0.67894125 -0.6969594 -0.711727 0.5932342 1.0424204 -0.071130216 1.402133 -0.5547032 -0.38781148 0.14068916 1.3415983 1.2109715 1.4183182 -0.5814871 -0.66170543 -0.14811563 -0.528401 0.016358614 -1.9546349 -0.19934261 0.55202425 0.19366808 1.9293451 -0.5906196 0.3730935 0.5787832 1.7354171 -0.72750616 2.9920416 -1.1716791 2.2800007 -0.97115076 -0.7867107 -2.6027317 -0.38249525 0.13107055 1.6534405 1.6139798	Sarcosine is a N-alkylglycine that is the N-methyl derivative of glycine. It is an intermediate in the metabolic pathway of glycine. It has a role as a glycine transporter 1 inhibitor, a glycine receptor agonist, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a N-alkylglycine, a N-methyl-amino acid and a member of N-methylglycines. It is a conjugate base of a sarcosinium. It is a conjugate acid of a sarcosinate. It is a tautomer of a sarcosine zwitterion.
440595	-2.6125014 2.32107 -1.7707319 -1.6613885 0.796777 -6.945962 -5.6316266 0.9637139 -2.2230587 1.9027581 6.418656 -8.517505 0.9462067 12.252017 5.318883 0.6356621 4.94116 1.8043555 -7.678658 5.269146 -4.3572264 -1.7269741 -1.3469659 -7.397398 1.168507 0.55220705 -1.469877 10.448397 -3.0928557 -1.5951816 1.2339902 -2.6351106 3.8547401 3.5846312 0.4646214 2.0216975 1.9367797 1.092895 -0.9844515 -1.2984592 -2.5565178 1.3697246 1.6698122 -5.568817 1.0194772 -5.329246 7.337193 -4.384264 2.6236165 4.8792176 4.459327 -1.9544247 2.4739084 2.472281 -2.6522193 1.5276101 -5.1297846 -2.324714 -3.5378137 -1.2177397 -3.7111168 -1.2024239 -3.524077 3.6890874 0.96111417 -2.765876 -0.51856655 0.59972167 -0.6429227 3.306037 0.9369974 1.1555536 -0.35276932 0.47802156 -0.50770277 -3.82905 -5.862429 9.736443 7.6244884 6.44661 1.5816538 -3.9495342 -0.7814087 1.4434133 0.9516976 -2.5443468 0.7545121 -4.3624163 11.253688 -4.823482 -0.8268679 -5.6070423 -0.7021934 -0.5508526 0.67580706 3.1945174 -0.64258975 1.5532349 -4.720764 -0.026510939 -0.1421647 -7.1220202 -7.5761905 -1.8352023 5.1847663 2.7176406 -0.05198543 -6.223716 0.8099149 3.09897 -3.2403505 -3.3992453 -3.6341596 -2.3471982 9.106877 -4.962147 2.9802592 0.14760318 2.9575522 5.3295164 2.0236094 0.6834158 -4.563209 0.39464602 9.043284 -8.61331 6.0805397 6.5155067 -2.1593268 3.4191785 3.1805372 0.6588533 -9.151483 1.3163301 8.523193 5.369934 -0.27916437 -1.4840641 3.7215843 5.767587 -4.648995 -0.56857586 -0.11849058 3.6600509 8.038291 -5.5180044 -2.798619 1.4313664 -6.190031 3.1546714 6.684332 -4.1356645 -12.464438 1.8433089 -3.2548192 1.8096455 5.3112774 1.0771672 1.9688636 -6.6732802 -3.897821 -0.10136873 -5.3302116 -3.0711615 4.6751785 -3.7825048 9.76105 4.573218 -2.3758523 -4.656174 -0.2946546 1.766201 6.1790996 -1.3368069 1.6498766 -3.230622 1.9780016 3.3861532 -6.653067 2.4657643 5.9804497 -0.6947097 -6.3470583 -3.2587376 6.0295806 -3.7368696 -4.5704036 3.311171 -1.93489 3.1030993 5.776307 -2.5902183 1.8165464 -1.1731238 -5.4388585 0.547678 2.4822214 -1.8103995 0.3570618 0.46756488 4.586711 -7.0939283 3.2762132 1.53328 1.2454933 0.87065697 -0.29233742 -2.0195136 2.7654116 3.1531568 -1.0336467 4.2254224 1.0231639 -0.26117468 4.1933265 1.7537535 -0.8490854 1.8655692 -2.1161938 -2.489689 5.7293196 -9.712006 -5.645348 -2.349888 -6.570742 -2.1801336 5.0458446 -2.756228 -0.8609515 -3.8780313 3.3343844 6.940959 1.9819174 -2.1753845 -1.8588207 1.1384683 -1.5332422 1.4682688 -0.27569908 -1.3148493 -0.25488758 -5.9309025 -4.079952 0.76396704 -0.38765976 -2.4324064 2.7613926 0.40624654 -2.927188 1.2574246 2.3552577 7.434567 4.0430145 0.21715534 -4.5830436 0.004911229 2.9281714 -6.036557 0.5932522 -5.3626194 -2.1766522 -3.8892279 -6.2305765 2.2776659 -8.744903 -1.5644928 -1.8492343 1.3400741 1.7162493 5.246408 1.966358 -4.6766825 -0.9482237 10.392732 9.439996 -5.245095 2.8449798 4.8766575 -1.6487062 -2.3571544 -10.656575 -6.3099804 -7.827317 5.76221 5.745544 -5.277486 3.200466 -0.42335933 6.4993186 0.3858428 0.409692 -0.2292473 8.964922 -2.1225262 1.2209882 -5.173403 1.6855288 -2.6218421 1.5097047 4.899669	(R)-N-methylcoclaurine is the (R)-enantiomer of N-methylcoclaurine. It is a conjugate base of a (R)-N-methylcoclaurinium. It is an enantiomer of a (S)-N-methylcoclaurine.
11984615	0.5145856 0.6672636 -0.468526 -0.4568721 -1.3062963 1.0285859 0.561231 0.7424711 -0.9178964 0.5507241 1.6381552 -0.6937681 0.28232372 -0.13921478 0.8660145 -1.5564518 -0.5252507 -0.7675409 -1.6775336 0.71044934 -1.38298 -0.30602533 -0.8401675 0.31082675 -0.87974465 0.14526594 -1.0933409 -0.18693325 0.18444279 -1.9071782 -0.77020264 -0.6548538 0.3969665 0.5979522 0.7882246 -0.9178891 -0.054807067 0.21036536 1.568013 0.070941165 -1.2328422 -0.70400435 -0.20699523 -0.37532046 -0.26957363 0.78493416 1.2436463 -1.1887586 -1.4285027 -0.42711785 1.3856745 -0.38231042 0.5748315 0.35610807 1.1464804 0.9458226 -0.80433536 -0.9555896 -0.80538946 0.33937025 0.6215782 0.17027068 0.0323843 0.018569022 -0.7403118 1.3625599 0.8122951 0.2931257 -0.124397255 -0.17751342 -0.2069209 0.31863254 -0.73443943 -0.36387855 -0.5704796 -0.06488067 -0.6677136 0.33353478 0.2938082 0.87017834 -0.8181018 -0.74606335 -0.49989143 0.87607247 -0.069126576 -0.86232334 0.14885482 -0.20485955 1.1260809 0.32848597 0.14212793 -0.773607 -0.4693524 -0.40916932 -0.57404363 0.44813365 1.3340155 -0.6023005 -0.2644569 -0.09772697 0.8676225 -0.52100873 -0.4465346 -0.1211861 0.18867162 -0.5814654 0.73851883 -0.46572623 0.0012499094 0.09960359 -0.83877844 0.651897 0.30030218 0.8067759 0.2783233 1.2055503 0.12915206 -1.4332919 0.31365275 0.2569791 0.072523564 -0.9626434 -0.93369037 0.20522857 -0.8413778 -0.8219404 0.49633878 1.0559537 0.6617931 0.015460085 0.8547808 -0.85150456 -0.66996443 0.23986776 0.16337526 -0.068797596 1.3329569 -0.9274711 0.8128745 -0.27238315 0.31849217 0.97249997 0.33726448 0.31678414 1.3777207 -0.033966314 -0.5825727 1.2661905 0.16270208 -0.4192503 0.7957245 -0.020659305 -0.78118134 -0.42305374 -0.77771115 0.58983654 0.65833306 0.23677947 -0.5601542 -0.30962333 0.5310427 0.29008812 -0.2741808 0.58431363 0.6808983 -1.9630778 1.3512673 0.8500949 -0.9503412 0.82327986 0.24543121 0.09798123 -0.061146025 0.6841184 0.67705894 -0.09622393 0.50766516 -0.170279 0.67756677 -1.0036165 -0.094652064 0.29127017 -0.4625943 -0.71562696 -0.48117107 0.49494606 -1.557692 1.079344 0.7468349 0.6484579 1.4248031 1.9896913 -0.13018438 0.26138678 -0.40879962 -0.54788613 0.86446095 0.17053755 0.49675274 0.056929007 -0.2614572 -0.9942509 1.1195714 1.4274185 -0.08415305 -0.29666108 -0.16451973 0.18195845 0.4369341 1.2430317 -0.7858773 0.88736707 0.7708897 0.05874466 1.0605668 -0.25702685 -0.5220102 1.1694118 0.40150827 1.6011999 1.1283349 -1.8309942 0.17330065 0.11902204 -1.2619417 -0.3205667 0.06488634 -1.4275115 -0.11878884 0.19911945 0.56628585 1.2639037 0.37898028 0.69541734 0.5910844 0.063567795 -0.38136637 0.86677414 0.87251395 0.28028393 0.81165355 -1.8466539 -1.2898157 0.40998563 -0.6894981 -0.35908687 0.91750264 0.4269603 -1.3798559 -0.45695457 -0.08831617 -0.05775319 1.7497542 1.5968992 0.4786151 1.0076821 -0.17757902 -0.6011788 0.1250975 -0.83015406 0.41350913 0.709155 -0.38846514 0.28576994 0.46666956 -0.53603363 -1.0142722 -0.35176283 1.1676196 0.5197842 -0.5344435 0.38513297 0.67325205 0.745118 0.672354 -1.238081 1.2663374 0.6584151 0.19128443 -0.27954087 0.61044544 -1.3694608 -0.9941479 0.828138 2.1403215 -0.9556159 -0.3639632 0.09504989 -0.2591216 0.8115165 1.1947438 -0.64454186 0.60719115 -1.200812 0.8555826 -0.31636053 -0.28718606 0.22207907 0.033744946 -0.7593408	Nitryl chloride is a nitro compound in which the nitrogen of the nitro group is bonded to a chlorine. It is used as a nitrating and chlorinating agent in organic synthesis. It has a role as an oxidising agent, an apoptosis inducer and a reagent. It is a nitro compound and a chlorine molecular entity.
71728395	2.542797 6.8894625 0.8236485 -5.002493 -1.9985917 -6.7287374 -3.8555708 1.4614639 -7.8289995 6.2717986 9.601865 -6.7993555 3.3182106 3.0246325 2.1673863 -3.284256 3.6398997 5.0016375 -11.017199 3.625617 -2.9959733 -2.3401916 -0.28742623 -9.04818 -4.9904175 6.569944 2.4839938 11.90878 -5.227924 -5.3944006 -1.2662272 -5.1521616 -2.6847265 5.443716 10.589721 6.9748716 -1.4496859 8.790875 -0.85691047 6.0203247 0.30148685 -6.9428673 -1.0523157 -1.2573369 -8.701714 1.200381 -0.6792735 1.6177529 -2.494401 4.3358335 6.822442 4.607372 5.969399 5.5354385 3.099525 -4.338347 -1.5082179 1.167657 0.7408441 -4.5268564 0.16499704 -9.094011 -0.73111933 10.431254 2.574232 -0.82150877 1.9282413 0.71623236 4.701132 -8.091178 4.1801753 -0.05401495 -4.57788 2.4363756 -0.5019189 1.8441753 -4.583 7.3035336 2.762455 2.3519685 -3.8339872 -0.82719684 1.7676799 8.899925 2.33104 -1.2608228 -1.4332358 0.33249828 9.239159 -6.707241 2.4349616 3.093559 7.1547785 -1.8576095 -1.5431304 0.16461608 -0.3608317 0.5370267 1.4791434 3.0866888 4.0303025 0.8767655 -5.571485 -1.8448032 -6.320451 5.1140537 -1.8101988 0.8134904 4.0587687 7.8802876 -5.7611647 0.8622617 -10.450358 -4.3377624 -0.92233855 1.9731073 -5.6820126 5.541388 4.9618835 8.552161 11.538787 1.3133757 0.37043062 0.96953374 7.698829 -16.469755 8.397438 11.767069 -4.725923 8.16348 9.00721 -6.402737 -3.8341775 1.6316388 7.057427 -4.4885335 2.9357831 1.6133779 11.690639 2.7010655 -3.9532664 0.637637 3.439891 5.5191197 8.800603 -13.387583 -4.0763817 8.032268 -6.8244085 -0.49704698 -0.18765572 -2.1839643 -9.502559 2.4253256 -2.3496938 2.562698 1.066358 9.211145 13.212215 -2.3448474 -9.968936 5.495278 -1.5674846 -5.422279 6.939195 0.7626491 3.8359401 8.647401 -3.460261 5.061314 0.69129306 7.7135353 -0.98965347 2.7626565 -1.4291546 1.6978865 12.782738 4.1462727 -6.8741126 -5.9831495 1.3384411 1.9861434 -6.10062 -0.05826129 7.0228667 3.3158698 -4.9421577 -1.621614 4.926481 7.074812 3.438294 10.335688 1.1812772 -2.9118328 1.7529379 5.6389866 6.09071 4.0549855 5.883638 1.2615502 -1.6339216 1.522964 2.7833073 0.7741019 4.1939406 -4.8372493 0.7509272 -4.5322924 3.1190019 -2.2433393 -2.3950834 2.2741873 5.6046834 -9.12225 3.5440814 -2.5916395 -1.2638264 -5.636446 6.3650517 -3.5982544 -2.8420198 7.5688524 -4.5219793 4.761548 -14.598405 3.1479466 -7.387418 0.93527406 -5.0111895 5.986768 4.733401 1.5797371 -1.4127775 -5.2406263 3.0213144 -0.43357188 9.504557 -2.802342 -7.82697 -5.813254 -2.2366102 -1.7585081 1.477695 -2.9083729 0.62756515 3.559541 -1.7176936 -1.6062964 -4.2460356 8.710757 8.264008 1.87104 -2.0410345 2.4296792 3.5858064 -4.398635 8.76785 -2.1192548 -8.089499 -4.195813 3.976185 -5.4545355 -3.1376276 -3.419685 2.7420127 1.9039524 6.863953 -3.8082488 7.390358 -3.5492516 -5.542206 -1.601319 0.6675024 2.633448 -0.33773676 11.327736 -1.3261075 0.79314554 5.9494796 -5.0449233 -6.5934787 5.073589 -2.4361966 1.0885208 7.3894014 5.7465754 0.14579874 -2.9375598 7.580018 5.687516 5.2698493 1.1554676 5.2501106 -1.9564298 2.513539 -2.0686753 2.2562127 1.1446029 3.1383893 2.2446964	(8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid is a lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 10 of (8E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group (the 10S stereoisomer). It is a lipid hydroperoxide and a monocarboxylic acid. It is a conjugate acid of an (8E,10S,12Z,15Z)-10-hydroperoxyoctadec-8,12,15-trienoate.
123606	-1.3301957 3.60458 -3.3148215 -0.86992216 1.3659029 -2.9337323 -5.225542 4.037925 -4.8759813 3.2798078 4.6150193 -5.903866 0.5094414 8.395589 4.4909806 -1.6245854 4.5928535 1.4671338 -7.630755 4.938926 -6.2032175 -0.765483 -3.6795282 -7.1398005 -0.56251144 0.98622537 -0.39762866 8.303526 -3.966244 -4.255698 -0.6152041 0.2166031 -0.019155264 5.652969 3.6601615 1.6598799 -0.1886177 5.683816 -1.1915195 -1.4904689 -2.1317563 -1.1415324 4.5031176 -2.14129 -2.4108064 -0.2792383 6.5262084 -4.662328 -1.2153797 3.226063 3.5244968 -0.6730672 3.876654 1.9116248 -2.2358305 0.090824485 -2.582956 -2.815865 -4.5510573 -2.3152082 -1.989589 0.31557745 -0.8836934 4.5243707 -3.4071982 2.7470682 -2.9541185 -0.63560206 0.7913216 0.24838947 -1.2402514 1.0636322 -1.4045019 -0.6139407 -1.4776416 -1.8999554 -1.5555849 7.5777416 8.126215 8.657497 -0.5943916 -1.8143988 0.23836112 3.6327343 1.3817085 -1.4907016 2.3192115 -0.37575388 8.3822365 -3.2484925 -1.0237205 -0.7001443 -3.6817718 0.36997432 -2.1465626 3.338281 -1.372987 -1.419459 -4.0995603 1.698358 -3.2704175 -4.8509226 -5.891695 -0.3490886 3.3405733 1.7496339 1.03726 -5.9552574 -1.2345918 3.6693292 -4.906425 -2.4177914 -3.9157307 -2.7970037 6.8616757 -3.8642573 3.6595354 2.4764035 0.9317172 9.050156 2.9647145 0.11154795 -6.143955 -0.40833083 7.244786 -8.662291 7.5887933 4.678057 2.4955046 5.605025 8.821409 -1.7692206 -10.43482 6.196398 7.50715 1.9118403 2.0149913 -4.880889 3.7537043 5.823088 -6.0032725 0.63398165 1.3367432 3.3524382 7.2239084 -3.4835796 -2.932262 4.646273 -5.899234 3.5083528 5.3525195 -3.2127047 -7.3946214 0.19482635 -2.671563 -2.3235512 3.6644974 -0.37933463 4.1412125 -5.6999364 -2.1729085 0.48236403 -8.213506 -2.9828577 1.9857886 -6.2296576 7.8248315 5.50692 -2.078277 -0.45664778 -1.0866549 0.1357019 5.5568714 -0.34231237 2.245238 -2.7032726 2.25663 2.903289 -7.1410184 -1.6054146 7.6851273 1.0791858 -4.3578806 0.028458387 5.964227 -1.2567554 -3.4317734 4.8490257 -2.3961918 1.5708776 9.665647 1.4984803 2.6847792 -0.061619192 -3.0576122 -1.0222095 2.3852139 -0.39775902 -0.8326093 0.5615747 3.6593885 -8.934919 3.789982 0.82868683 1.2024994 3.057811 1.6971322 -0.10282419 2.180221 5.9952483 -1.9090577 5.2880893 2.781931 -0.29253334 7.5950813 0.6289282 -1.7524458 0.1288864 -3.3028193 -0.70532864 1.7056241 -6.806993 -5.4799447 -3.3911092 -6.2320447 -3.1113636 1.9954169 -2.551935 1.1031972 -1.1744609 -0.86109173 4.53288 1.4328257 -0.4884081 -0.17639443 3.0543344 -0.6002031 0.45082262 1.011898 -0.062004443 0.6548834 -5.745648 -4.1869497 -0.78096664 -4.2714376 -1.3823959 4.8353696 1.7395738 -4.975318 2.290459 4.907339 3.7159102 5.352041 1.4217883 -6.114656 0.42840835 4.4055023 -7.7229786 1.3075749 -7.13992 0.21648249 -0.6274932 -4.6292205 2.8860335 -5.4108667 -1.219852 0.48083258 -0.5667891 3.9541018 6.0756636 0.17413509 -1.5035257 -0.3067068 9.365604 11.211595 -5.8760347 -0.6418433 1.2505059 -0.76139086 -5.6430926 -8.604955 -7.612198 -7.0464883 5.432177 5.158476 -6.049588 4.88909 -1.0174967 6.016629 0.7560844 3.8609352 -1.2355621 7.542234 -2.1068408 1.130983 -5.1279125 1.8521086 1.4775026 2.320557 3.4533427	Almotriptan is an indole compound having a 2-(dimethylamino)ethyl group at the 3-position and a (pyrrolidin-1-ylsulfonyl)methyl group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug, a serotonergic agonist and a vasoconstrictor agent. It is a member of indoles, a sulfonamide and a tertiary amine.
16259	-0.60463786 2.6316419 -0.37012705 -1.5911232 2.3756144 -3.3035493 -4.0372405 2.5685654 -3.2377076 1.8361812 1.1967251 -2.3544157 -0.029682241 1.70294 0.33780092 -1.1057916 0.3398993 0.9356165 -3.6393406 0.99355245 -2.5756881 -0.4169988 -0.9707866 -3.944033 0.51011544 0.62835777 -0.9298729 2.7486637 -1.2506093 -2.0831726 -0.9140996 -0.8895014 0.6805769 0.5912635 -0.107600294 1.864389 0.40153852 1.9341862 -0.44890928 0.9838156 -1.6637838 -0.43328506 1.4823195 -1.0395514 -3.3179405 -1.2196748 2.0989473 -0.2911544 -0.66588134 1.5933397 1.9939488 0.7985286 1.0403552 1.2052534 -1.9145889 -1.6141528 0.24234256 -2.7679543 -1.9990566 -1.0504084 -1.0981578 -0.24266827 1.3171115 2.013194 0.5716315 1.6438615 -1.4298959 -0.11424963 -0.48113853 1.2400656 -0.5008533 1.8668807 -1.9256148 1.058826 -0.9102047 -0.6796632 -0.858799 2.8989673 1.5186491 3.2392545 -0.04175228 -0.99296695 0.8547397 1.12676 -1.0878664 -0.6288273 1.9370904 -0.90429103 4.042583 -0.6227825 -0.2983561 -1.3308681 -0.26781964 0.09665471 -0.3651241 -0.2660506 -1.0473582 -0.114916615 -2.1749573 1.2298448 -0.6284884 0.5031144 -1.4350916 -1.2103497 0.8755854 0.7781107 1.6284046 -1.874559 1.4983516 1.1207819 -1.1939936 -1.9656222 -3.4251394 -1.321337 2.6126394 -2.5686808 2.5703194 0.7024236 0.50200367 2.7673192 1.1614217 0.4496562 -3.6987696 -0.061112523 3.0811439 -4.0681586 1.5748446 3.1621118 1.3686053 0.44322672 4.1640453 -0.5353315 -2.1451561 1.6320425 2.6657028 0.92068624 -1.3843621 -1.7254657 1.9194026 1.5273322 -1.6735628 0.61513793 0.6217276 2.1424272 5.1627884 -4.0289054 -1.5071417 2.449684 -4.52991 1.886201 5.2582664 -2.4324715 -4.2476087 0.85437554 -2.1363976 1.1380483 2.4201183 1.0384109 2.2541585 -3.24853 -1.438724 -0.21097846 -2.3914063 -2.2781808 2.678943 -0.6172373 4.8954225 1.7367306 -0.81459844 -0.5448938 0.23877847 -0.10496619 2.5261562 -0.37207723 1.5860947 -2.6418617 3.782861 -0.050528757 -5.4661827 -2.9589539 4.34521 0.006832972 -2.6149857 -1.2605917 3.5616748 1.7223585 -2.2561038 0.72714025 -0.40350926 0.80517805 4.312444 0.37330857 -0.98734623 -2.015816 -2.7769706 -0.10869701 0.50462633 1.9210224 0.7428519 -0.3719235 -1.274148 -4.7003403 1.0880737 1.312197 0.36574492 -0.56650245 0.2493024 -0.4519555 2.1242573 1.2267138 -0.9281067 3.0768828 1.3119444 -0.5914182 1.4866261 0.2939754 -2.648757 0.2443811 0.23051202 -1.8482704 0.8005747 -3.134475 -2.3753572 -0.24673969 -5.236538 0.12139604 1.3972945 -0.9601788 -0.8812546 -0.92382914 0.15909673 3.571453 -0.064606 -0.61598307 -0.93044543 0.8140021 0.66583276 0.072518796 1.0275743 0.2856423 -0.40638095 -1.7456306 -0.62374014 0.7136564 0.54883224 -1.5005815 1.5154837 -0.4691488 -1.9888313 1.8669101 1.5359713 2.4702938 1.0285002 -0.54523706 -1.3825779 -0.5235729 2.221342 -3.7590437 -0.33311704 -2.9234483 -0.11298898 -1.3916895 -2.615889 0.5907038 -0.77806616 -1.2043295 -0.13626945 -0.030817464 1.2906088 2.06382 -0.5783736 -0.14798845 1.2531893 2.5009859 4.3854437 -0.4801283 0.5683559 1.2219785 -0.10158877 -0.2783321 -2.4729705 -4.7118278 -2.561742 1.6512139 3.0571077 -1.2118839 2.9908433 -0.08649672 2.222413 -0.33835235 2.1161032 0.7498105 2.881232 -0.773893 1.3466284 -2.605804 1.0311989 0.21154228 -0.12940761 2.886186	3-phenylpropylamine is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopropyl group. It is a phenylalkylamine, a member of benzenes and a primary amino compound. It is a conjugate base of a 3-phenylpropylaminium.
23953	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Silane is the simplest silane, consisting of a single silicon atom carrying four hydrogens. It is a member of silanes and a mononuclear parent hydride.
71297421	-8.418744 21.691196 10.935213 -2.3952394 1.4619915 -61.43423 6.734657 -1.8540816 38.04999 14.313595 -1.1366395 -14.516304 -30.270624 20.667576 16.501211 -7.1809535 17.820353 -27.800182 -74.760895 35.666267 -18.5924 -48.45763 -35.700718 -15.335365 -29.053467 6.9064784 8.001049 20.91659 5.687397 -18.811886 8.990423 -6.1836324 9.773492 28.163115 53.89183 -0.22732404 -15.889715 32.40587 6.1068263 -0.09292593 -35.380486 13.843372 -5.48673 3.6349561 -9.134239 -1.344541 -2.2955923 21.409348 -4.211463 66.689316 23.338474 -11.015023 32.095898 5.038084 48.932144 1.3178413 -12.332243 32.38235 -12.2149 -6.3226895 14.614765 -23.54918 2.959571 18.607706 -19.865206 -0.8225982 15.064183 13.027293 -1.2590506 -24.683346 1.629382 14.037195 -33.958282 14.269973 0.7198976 -21.207758 -55.45702 35.970505 -1.1738827 8.171736 -32.135452 -23.027407 -16.739893 9.724194 17.841047 -8.824498 27.536852 7.4664745 26.237549 -11.375789 -4.593378 -0.855267 -1.3332775 11.644553 -8.00739 -14.822305 27.206085 7.823374 1.0751286 -12.70605 31.250067 -3.7737138 -43.251884 -2.4446936 30.212154 13.347792 -5.3094516 2.0756798 4.681357 17.319323 -23.993193 19.480198 11.767419 -5.309891 47.40932 -30.45439 -13.498255 17.621208 33.337948 24.801712 29.030254 10.97985 -35.114956 -12.594277 22.23002 -62.99998 51.969753 25.95002 -40.193615 25.649105 -0.8841218 13.482056 -41.080082 52.640957 66.6382 14.520496 16.318027 -11.428652 48.89703 44.089577 -24.942612 -0.94207484 10.609322 13.959473 67.91442 -24.40029 -23.946262 51.849358 -40.02889 6.2578764 26.684011 13.732943 -29.39498 12.88463 0.20314865 17.696646 58.311867 31.657475 62.310425 -14.475082 -59.270386 2.4684498 -27.976398 -1.455373 17.918371 -8.347218 87.361824 25.462158 -35.99552 -1.3147979 25.978914 35.866196 25.78979 -6.922059 -10.298804 1.1852983 41.21415 40.366707 -10.95874 -6.4293227 -33.97749 7.2079387 -31.998156 1.2508211 3.7082324 -11.107078 9.518509 -25.726597 11.047601 -3.1025698 21.0539 16.696466 8.90529 20.949228 3.3255782 22.667316 5.923758 3.2543533 7.3705845 7.6531863 2.0774195 -4.7475533 17.497967 43.571644 16.913378 -2.8669631 -6.6643777 2.0239067 -2.1494608 25.096367 6.5464854 -9.706167 -24.18361 -12.815943 -16.373829 27.684776 -5.832832 -0.36442462 14.046407 -18.651525 -6.221037 -2.5624473 -3.236949 29.837664 -12.970749 -29.928728 -30.603827 10.995523 13.87709 15.249171 0.3244182 7.688712 8.367705 4.546377 -7.0736027 5.320036 33.379284 -2.3451068 -43.954906 -20.058727 -9.70881 -3.8352659 -1.7406371 -7.775097 26.824427 7.4654517 5.8042216 -22.124712 -8.601933 -7.7919784 11.068168 10.470886 -20.034487 18.869644 19.087862 26.73802 1.0447965 -46.607994 -19.628817 12.665001 -22.934 -19.753748 7.375823 -4.8311596 6.3526964 -13.222344 21.37617 18.012737 32.34051 -6.4794793 3.6473198 0.95933086 4.4602685 3.2206404 48.33466 42.833492 -5.3334017 -21.626694 22.599482 21.362371 0.5894928 -9.527553 7.9129944 2.6787198 30.349249 -29.296686 -19.247768 -13.348106 38.100735 10.226299 16.017355 -20.381826 55.750042 -5.6215267 13.716843 -48.540703 -8.585927 -13.044983 25.873894 12.1530285	Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->3)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is a branched amino octasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It is an amino octasaccharide and a glucosamine oligosaccharide.
121232719	3.4600081 10.719685 5.3853297 -14.372591 3.0787392 -17.335842 -5.1500854 8.567187 -5.5813503 6.914472 9.709345 -16.588816 -1.6319011 -0.979233 -0.37861174 -7.8768463 -0.92329395 4.904627 -26.23822 4.0462584 -12.932918 -12.930515 -4.8281655 -23.887394 -9.828097 14.10395 3.2054393 16.95471 -9.502301 -11.643085 3.6655252 -9.657617 -1.6750846 13.92293 20.340124 10.665352 -10.46383 25.289639 -3.8033075 11.958222 -7.797223 -15.260713 -2.3233945 -2.7272882 -18.065697 -0.47050822 -4.786767 9.000709 -1.6920295 20.9887 14.47889 5.7911963 13.635716 8.948834 14.154349 -11.29797 1.8421196 3.3681278 0.05400586 -7.186333 -2.1085014 -22.301365 4.284658 23.539593 7.3857307 0.97476697 1.94157 -0.38148618 3.8914297 -7.723509 -0.40799183 -0.037766278 -11.988737 10.659037 -4.08201 -1.0178297 -9.262082 14.928537 1.2865059 4.622892 -15.683009 -4.7080097 -0.59084576 14.05272 6.165805 -2.6985285 9.814385 5.419314 24.68661 -11.262249 4.147935 9.2407465 8.668686 -2.0382223 1.3526344 -1.7001876 4.4406285 3.0662687 6.650439 11.907266 12.639957 7.8010383 -13.719963 -1.8964099 -8.981856 9.717624 0.9829925 5.5644593 6.063418 16.46411 -11.88427 9.121979 -12.603411 -4.506807 8.36607 -5.8311987 -6.520428 10.162279 14.653295 20.227339 23.887419 8.189811 -16.118881 -0.7386523 9.965127 -33.00973 18.994371 22.726036 -4.440265 13.02257 19.967922 -9.499664 -11.55227 13.148535 20.006474 -4.1436915 8.851979 2.7654955 28.794436 3.0981367 -14.509083 2.161551 3.5729988 10.397176 27.102673 -29.150877 -11.812402 23.785732 -19.523014 2.6220675 8.492347 0.04666984 -16.138075 8.128143 -8.516207 7.0225506 15.817175 21.585365 32.1438 -3.7175214 -23.45343 5.0201726 -12.037363 -14.426093 15.325385 1.8667619 21.966969 17.998207 -11.196601 11.52195 8.497259 21.179396 -0.38140884 -0.4396506 -6.805033 -1.5464609 28.783684 15.006044 -23.301716 -25.053907 -2.1249793 3.9188876 -12.961123 3.507584 13.796786 6.830334 -1.9191896 -2.756122 10.587004 15.883556 7.482771 24.040361 -4.7574472 -0.3734607 0.50884473 5.543516 2.440286 11.947098 10.251005 3.1033587 -8.842324 -1.5770012 8.546236 11.478135 5.1093287 -13.707368 -0.076713465 -0.0969246 1.4711992 3.5700023 -4.95928 -2.975001 5.0586033 -16.82804 -2.4706771 3.2403092 -11.594984 -2.8249552 16.056974 -9.278966 -6.6562586 8.973395 -8.422158 11.437512 -31.864126 0.24843685 -13.759703 1.8049715 -9.327872 15.869355 0.26159883 3.4514117 -7.901943 -7.3095927 2.6345704 -0.444547 22.936092 0.59457886 -13.461764 -1.8540779 -4.1131973 -6.138927 6.36046 -6.2484646 10.992312 8.557226 2.5556395 -8.670721 -8.379522 12.672961 11.470837 0.5269236 -3.4700322 7.1407695 5.681737 -3.1400845 10.870726 -16.854841 -14.651553 -4.914658 0.7459324 -11.494998 -0.82830083 -7.048733 11.058189 -1.4233048 6.619179 -7.5495853 17.564894 -6.675786 -8.0885105 -7.0966306 0.87583804 3.4304998 9.095586 24.899027 -6.1692195 -7.530483 15.76255 -4.3989663 -8.763908 -1.1649762 -3.8207078 -1.2298281 20.72312 4.3459525 -1.6846682 -2.7753897 16.642153 11.7729645 16.164719 2.7492642 18.158857 -3.0320637 6.620403 -18.032827 7.301385 -1.3524324 9.9078455 9.473485	Beta-D-glucosyl-(1<->1')-N-henicosanoyl-14-methylhexadecasphingosine is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-henicosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.
25200804	4.2228713 12.8073435 1.308629 0.171958 2.6407936 -19.751604 -1.987941 6.7702336 10.280939 6.401186 6.0866585 -7.936042 -7.622813 12.266351 2.8783362 -2.693175 4.7612157 -2.654912 -23.755726 10.612565 -9.942837 -13.809601 -11.967272 -3.796923 -10.864299 2.5890431 -1.975646 9.363713 -1.1614966 -8.21003 0.14460951 -0.38815594 1.956588 8.206141 16.82282 0.8782768 0.067615926 7.7853107 -0.79373056 -3.7574365 -10.552118 5.6630435 -0.66857684 -2.954866 -7.390045 0.3149074 4.0064435 1.4176482 -0.89033294 8.499998 12.365379 -4.3605933 8.37947 2.2767859 12.24736 -2.139525 -3.6060052 0.71097535 -8.314744 -3.6239724 5.0223856 -5.623725 3.1591034 7.144489 -4.5499945 -1.0351672 3.9141164 4.3426447 3.1184669 -5.657645 1.6851344 5.228834 -13.296862 5.3762527 0.21424046 -1.864819 -15.378928 10.976984 2.278433 4.271757 -6.418389 -9.437282 -1.6334643 1.8321582 0.4300577 -2.122794 11.171641 4.415596 8.701915 -5.9475045 -2.1877198 -2.8337967 2.3412726 0.43994945 -6.4282627 -0.36706498 10.2174 -1.1170669 3.2252965 -3.1558921 6.64528 1.8842696 -12.203551 -1.44197 6.2387037 0.869462 1.8707576 -2.9323866 2.439056 10.301542 -10.72807 -1.7732142 -0.57155335 -1.547765 16.842928 -3.956485 -1.9836615 -0.19099952 12.052979 5.8379064 11.799788 -1.4376813 -17.248014 -1.9445562 8.045621 -17.089672 18.40114 10.438449 -6.5630355 12.142294 2.8557847 3.854412 -14.500182 12.995578 21.43761 3.1340854 9.984459 0.37651145 12.794543 13.670618 -1.2001873 -2.7467067 0.9830435 5.519668 20.668821 -5.4120164 -4.737108 19.953049 -13.5711355 2.5024002 12.019986 3.2748187 -16.204065 -1.6928294 -1.494467 6.261628 16.18854 11.931663 14.263667 -7.99154 -11.553401 0.07131314 -14.724198 -3.1470573 3.6802123 -7.4897666 25.411343 7.6433487 -11.841371 -2.0595634 8.539491 8.041933 8.490885 -4.4267197 -1.1675537 -2.4363074 14.128035 6.8200355 4.8922696 2.964823 -5.822191 1.9001211 -8.005636 -2.96756 4.0622873 -3.4616942 1.7364978 -6.2408104 2.1908545 -4.013563 9.599199 6.0563154 3.0905879 1.297295 -3.9676208 6.3596954 2.209526 -2.6929007 -3.4391017 0.94113016 -3.5065687 -5.904714 6.7833724 12.809849 8.106247 4.236303 -0.35657147 -3.401309 5.866962 9.2175 2.7119257 0.03408792 -5.974541 3.05935 -4.770301 7.6055927 1.3187498 3.9386666 5.182149 -4.725019 -3.098101 -11.160372 -3.2562864 4.8844514 -6.3960147 -10.043157 -7.285881 -3.0882044 3.7366366 -2.6127658 2.1630197 6.3450375 2.3837628 1.6020731 -3.4925833 -0.3378893 12.616802 -2.1867943 -6.1369033 -6.5826826 0.74465954 -4.5578666 -4.5034647 -1.8510869 8.103038 -0.21704714 2.335946 -4.0106206 -0.24619907 -3.4542825 6.372608 5.15464 0.19284856 3.3458924 4.40884 10.921071 -0.26250833 -14.135725 -5.672316 0.75017124 -5.255172 -2.0438483 -0.6415837 0.6325152 3.5528505 -4.964703 3.435819 2.0965943 5.3851185 0.116901994 0.5346478 4.348571 5.8132725 -4.7369466 16.585403 9.630853 3.1293564 -10.692771 1.9347228 5.4074726 4.872353 -9.013663 -3.4204328 0.6065085 6.591633 -10.645045 -3.1379578 -8.6588955 6.597409 -0.6561483 2.9806294 -5.0615025 15.546735 -5.161284 3.3108318 -11.954256 -4.8337317 0.54844284 3.0348778 6.3373284	CDP-3,6-dideoxy-alpha-D-glucose(2-) is a CDP-3,6-dideoxy-D-glucose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a CDP-3,6-dideoxy-alpha-D-glucose.
150929	-0.6707979 2.6000838 0.24721807 -2.0050993 -0.72844917 -3.6112287 -0.111741245 0.95320797 -0.6854491 0.8725563 0.7445715 -2.7117345 -1.4414095 -0.32424435 -0.25888205 -0.3664711 0.49790192 -0.5128783 -4.341433 2.3062754 -2.0881433 -2.7376833 -0.41195798 -2.7946944 -0.8560572 0.026625067 1.0251588 1.741316 -0.8939411 -2.2640395 0.20401692 -1.749136 -0.8700377 2.2458935 1.898682 2.4460976 -0.8206887 3.172532 -0.35134515 1.8269069 -1.7952776 0.46575382 -0.45455196 -0.36860245 -2.5792007 0.4062942 -0.12845092 1.6047583 -0.41048485 3.5582423 1.5311868 1.3773924 1.2533029 1.0778189 0.9554082 -0.30246112 1.1381221 1.237198 -0.20319408 -1.8082383 0.71051663 -3.0162961 2.581722 2.6090145 -1.0020123 0.13559088 1.9284532 0.0893396 0.20786068 0.36278927 0.69452333 1.8859478 -1.5273206 0.69680375 -1.1951486 -0.5862297 -1.298775 1.5554371 0.64783835 1.3342118 -2.234909 -1.6478095 -0.21329 1.5116098 1.5814097 -1.8744807 0.81892097 1.8532298 3.1612463 -0.18247364 -0.36901343 0.03791864 -0.32698566 0.8879112 0.4387828 1.1256839 -0.29144576 -0.105866954 -0.7476529 -0.3251449 1.5745643 -0.1669711 -2.2860246 -2.3098795 -0.41030908 -0.2960184 -2.110779 1.9837658 -0.19780776 1.1295954 -1.4355106 -0.8052218 -1.9476751 -0.9262768 1.0626495 -1.1758499 -0.6026903 2.1807425 0.5982957 1.6886957 1.1165565 1.0565299 -2.6021657 -0.88337934 0.11864162 -1.3038207 2.374086 3.2008157 -1.8528585 0.59334093 1.8254994 0.5431626 -2.2704446 1.528548 2.7529871 -0.6731417 -0.48964268 0.4196263 5.67275 0.37285972 -2.2982748 -0.47379932 -0.20385247 2.0739315 4.2274847 -4.0625834 -1.0379263 2.5096443 -1.6085168 1.282957 1.062306 -0.34593892 -3.4420304 0.87423795 -0.09253999 1.0090736 3.4319007 2.8055794 3.697967 -0.75812924 -3.2858257 0.028303158 -0.7666481 -1.6217186 0.9300128 -1.3188976 4.880389 0.5907779 -1.430959 1.6113871 0.60282755 2.2557187 1.9364913 -0.22705907 -0.954804 0.60598284 4.31008 3.1084542 -1.9606242 -2.7722754 0.15793705 -1.3032213 -3.01215 1.0101709 1.8416246 0.69547766 -1.084802 0.5135422 1.7280965 1.6089501 2.7182374 2.9937878 0.08904175 0.09977275 -0.3546286 1.1561732 2.129271 1.111428 0.7720736 -0.53715116 -1.2638512 -0.16510475 1.0548768 2.2592957 0.5918099 -1.0470921 0.19613716 -0.24960566 1.116831 1.6495408 1.2305105 0.6135942 0.062136583 -0.8660085 0.4018638 -0.045888394 -2.1089578 -0.8739697 2.4880135 -1.4009295 -0.6783374 1.8589891 -0.46726915 3.0614707 -3.7943847 -0.25669542 -1.3697925 2.7652194 -1.4120396 1.1952153 0.8838685 1.1180303 -1.042027 -1.0476286 0.87358636 -0.41512868 2.1567745 0.44738215 -2.798867 -1.1829367 0.2488978 -0.20582137 0.3152521 -0.62993515 3.1255317 -0.45432717 -1.1359988 -0.32905722 -1.6089127 0.40563324 2.9245362 1.2568738 -1.054973 0.8470791 -0.09284951 -1.4296253 2.4683275 -1.8644859 -0.715219 0.29307306 0.22398573 -2.681805 0.81232977 -0.5441195 0.2813537 0.60022414 1.4410722 -0.8706589 1.9183155 -1.7170521 -0.03957054 0.49282333 -0.1291228 0.8118329 2.8048658 2.581497 -1.2667061 -2.0115478 -0.18474352 -0.52613884 -1.8396897 0.6666328 1.0355151 -0.1446576 2.5461905 -1.0653737 0.10185287 0.31032655 2.115243 -0.298593 2.415814 -1.2110416 3.0560813 -2.2536008 -0.36577702 -4.262588 -0.56613684 -0.36002317 2.4514503 2.021158	3,4-dihydroxybutyric acid is a omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively. It has a role as a human metabolite. It derives from a butyric acid.
25178185	1.8712736 3.0773673 -5.251942 -3.147934 -5.1821814 -5.3271422 -6.1444697 2.9570992 1.7468758 3.9289227 12.472071 -11.738321 -0.48925543 19.056736 9.190735 -2.429383 14.974985 -0.65309834 -17.088717 2.2233665 -3.597135 -12.338668 -4.3313665 -4.1529474 -1.1073797 -1.3994145 -1.1325585 18.985975 -2.7028694 -5.95827 1.1153572 -1.5882127 5.002838 5.955237 8.276639 4.4448404 1.2287633 3.6816185 0.4360727 -5.381113 -0.09070608 2.3592265 5.403014 -13.895989 1.3216176 -2.9678314 8.091359 -5.288925 3.8395536 8.632554 7.53092 -4.362894 6.4491644 8.575696 -0.91683996 7.8889785 -9.280585 -3.0568466 -3.8975358 -3.759201 2.6232483 -5.872838 -3.6546638 9.034151 -2.8073616 -1.5565946 5.1152644 4.604875 0.7313616 4.651517 1.2732736 -4.1458673 -5.7208815 -1.9883552 1.2785606 -5.6306324 -5.7970614 16.399603 12.790971 7.931995 -1.4773754 -4.756312 -1.488665 5.099081 2.4469376 -3.7543683 -0.84743476 -8.082809 15.778124 -5.7712874 1.2825315 -7.13777 -1.2549299 -2.0374439 1.5802184 6.0726023 2.3334587 2.7149415 -5.604704 -2.3628786 1.0793955 -16.039368 -11.327193 -2.207968 7.1370263 6.5726175 -1.6175357 -7.141209 2.5376043 1.3135629 -7.9466624 2.6371398 -3.504748 -2.6788647 9.676671 -7.2090435 -0.26770335 -3.9692888 7.417309 15.744999 5.966457 3.095736 -2.2542868 -1.8154552 12.282028 -13.59217 11.082977 5.651434 -6.2345004 9.793643 4.022721 1.9372582 -15.188778 4.5562387 16.437017 7.5009255 -1.4383221 -0.13790435 10.086111 15.039724 -6.982561 -3.7679653 -3.3599424 10.015206 8.262151 -12.428302 -5.5478363 2.5688848 -10.589962 -2.207515 1.0080359 -4.5466967 -21.051458 5.66846 -1.0435292 -0.78007096 7.298175 4.9808984 4.304925 -10.64165 -5.9141693 3.2014577 -3.259778 -9.370226 3.7487369 -1.8592465 12.408425 9.25514 -5.877901 -6.877098 0.7619405 9.945028 5.393747 -1.6911979 -3.9868648 -1.9608858 2.7276456 5.197446 -4.058752 3.9727802 2.1885521 -1.0759548 -12.904507 -5.0571856 6.2906337 -1.6847554 -10.965509 6.4174604 1.3320295 2.673862 7.219224 3.1781666 2.7366855 -1.9769257 -2.962032 -2.0337713 8.369151 -4.376942 -1.3661233 0.19388472 3.8445642 -6.440165 4.66884 7.85349 -0.35448545 1.4339272 3.0626907 -5.769209 5.5197935 2.096893 -5.737916 7.048546 -1.5486573 -6.5250974 6.816511 1.0668983 2.324385 3.177727 -1.0581086 -0.61765987 5.19092 -8.185704 -8.806431 -1.6101431 -6.363778 -3.7340302 7.756034 -3.8901293 5.125713 -2.4457815 5.8644814 8.138386 5.0101156 -4.2086406 -1.9298383 0.5745416 -1.3783314 -0.9855402 -3.4976053 -10.534091 -0.76909286 -6.8754153 -9.407138 0.5877199 -2.6546946 -1.5712714 5.517159 3.5303342 -5.39723 0.28180414 1.1241387 7.6020913 5.628943 0.21878219 -4.149189 0.5729312 6.948569 -8.531234 3.3566952 -9.2233515 -4.5717926 -6.2710533 -8.477235 5.116644 -11.865292 -0.504429 1.3429389 2.0362968 4.586522 4.2529244 6.496886 -6.3234153 -0.40524405 19.13762 11.415832 -2.53502 4.625414 9.617161 -0.18398735 -5.24371 -20.505527 -5.0533276 -9.188857 7.9215918 5.7636137 -8.913525 -3.3239257 1.395615 14.581593 6.481619 5.859262 1.4945626 14.183371 -0.4021967 -0.9237099 -11.351898 3.6676776 -2.0725276 3.4206715 6.6183987	Dorsilurin K is an extended flavonoid that is flavonol with an additional hydroxy group at position 3', two 2,2-dimethyldihydropyrano rings fused to ring A across positions 5, 6 and 7, 8 respectively and a prenyl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is an extended flavonoid, a member of flavonols and an organic heterotetracyclic compound.
6437877	3.6037676 7.683202 -8.49367 -5.715908 -5.5738773 -9.311678 -9.064192 1.9306347 -2.6631985 9.3460455 7.112407 -8.637602 5.3381524 9.6393795 0.50051886 -4.7079043 8.885156 0.8945153 -14.715519 8.330495 -2.382299 -5.741705 -5.496616 -9.681715 -8.95934 -3.7051587 2.7138996 13.021382 -7.8028746 -9.495708 1.2237777 1.5774685 2.7187252 13.3385935 8.068509 7.555282 0.51987207 1.3125525 -0.38929114 2.3824131 -2.6167018 7.6557384 -0.5396534 -0.77117455 -4.6738825 -3.8433926 12.188471 -9.202509 -2.3059704 -1.4604958 11.752055 0.50163954 7.759716 5.319356 5.2215962 2.5369496 -0.6806138 -4.280803 -2.2421532 -5.9370975 3.1828296 -9.800001 1.2909565 12.671052 -7.714819 3.6934462 3.76592 3.5639853 -0.5890109 4.654697 2.5179288 8.206531 -18.009151 -3.80589 -6.594558 -4.3688025 -19.969908 6.9065647 12.261975 13.404796 -3.6080546 -6.173522 1.0270059 9.781469 0.049343526 1.1553975 3.6188657 5.936195 18.581434 -7.3155036 -12.765739 -5.0757017 1.0029528 10.61623 -6.2513247 5.0442224 8.287047 -1.5201858 -0.023711443 2.8470237 7.268062 -11.077756 -9.021922 -4.084147 2.8262124 -3.1386127 -1.973339 -5.2821355 -1.088302 11.888865 -3.7482553 -4.813749 -18.08188 -6.932757 4.4549036 -1.3919592 5.135487 5.2188325 1.0975087 8.88304 6.443022 -10.380363 -3.1244807 -0.6651697 9.533942 -13.692163 21.552402 7.394002 1.1049874 13.938779 9.23883 0.15492368 -15.795597 11.602615 13.883833 -2.5271044 0.29654834 0.54059315 10.362283 9.888676 -7.983055 -1.9323723 -3.2593837 3.4583426 16.10841 -15.422767 -6.7323647 14.161811 -14.09668 1.4416286 6.731398 -4.2271996 -12.876096 4.985509 0.40218824 -3.6153057 6.655871 7.2951684 9.761372 -13.244575 -8.877806 0.5698913 -16.682156 -3.3515124 2.009637 -8.705861 21.9213 13.760438 -4.3560286 -4.7189217 1.7355919 3.045842 13.738969 3.860033 0.9118599 -5.142809 12.412931 11.86444 -4.6110168 1.3837824 7.4085913 -2.200154 -3.164434 -7.480243 4.223797 -4.499322 -6.87464 6.484912 -0.938619 -1.8441869 17.687958 0.6348488 6.9228625 -3.6065316 -1.0096618 -1.2853718 3.2915514 -3.0627131 1.2909908 -0.7295055 -1.1546766 -12.253912 4.288647 8.228451 -1.7983402 2.72449 3.4077995 -5.4575596 11.001176 2.804386 6.2623687 5.2532296 8.835228 8.9174185 6.170442 11.878474 -3.6086817 4.450673 1.7514365 0.8175189 6.0405016 -9.836457 -8.437737 -2.0059555 -17.19633 -2.1438055 7.6312594 -4.001137 -3.033879 -2.8290575 6.8494263 10.37361 -0.98148155 -6.713359 -0.22449753 4.831327 -0.84377605 -2.819951 1.1052525 -2.4409702 4.0547647 -6.633956 -0.13782498 -3.6721954 -0.5910333 -0.7937908 5.695522 0.7280936 -2.6382887 2.4400356 7.065785 10.959358 2.8476503 -1.6922857 -6.800728 4.1826415 5.0678644 -4.9936767 3.646847 -7.688827 -0.758166 -6.551755 -11.785745 -2.7684863 -4.0566206 -0.81463826 0.13506183 8.908933 4.227495 5.304019 -2.3882184 -0.80922025 7.8035192 9.251099 9.361668 -9.889567 -0.20275916 2.113588 -5.4585104 -1.6481196 -11.12814 -2.1001093 -8.00514 5.637246 5.008171 -3.4489355 6.4369955 0.7985941 1.6271125 -0.5422112 9.566064 -2.8606725 9.744253 -4.5751915 1.6804179 -16.047981 -0.29006946 11.534372 2.213355 3.899774	Cefditoren pivoxil is the pivaloyloxymethyl ester prodrug of cefditoren. It has a role as a prodrug and an antibacterial drug. It is a pivaloyloxymethyl ester, a member of 1,3-thiazoles, an oxime O-ether and a member of cephams. It derives from a cefditoren.
70680322	5.9584155 21.949455 5.8393407 -8.200544 6.667312 -26.255867 -7.137827 16.043056 2.883813 13.65583 17.965122 -14.052493 -2.3198943 9.251322 7.374721 -10.440405 4.7184443 -1.3573843 -32.680077 13.493124 -23.074291 -18.551731 -17.99039 -16.699276 -16.4585 6.368283 3.723446 18.148136 -7.9324455 -16.626348 -2.164891 -3.7005398 2.290022 14.909107 17.406965 9.666618 5.4299607 18.07822 -1.2130903 5.1501517 -15.909607 1.361005 -2.2510462 -8.369447 -17.572603 -4.8328657e-06 11.549322 -1.815959 -4.9264245 8.412889 24.667849 -0.5546426 13.634729 9.170725 16.634022 -5.3657546 2.678803 -3.0257833 -11.086736 -11.187441 5.689841 -10.877073 9.660104 12.179062 -3.4239974 0.4402886 7.3478794 0.90481895 3.765417 3.1601741 0.3982474 10.522972 -19.54597 7.57499 -3.03356 2.1516843 -19.204523 8.586726 6.967122 8.799343 -7.388668 -12.039067 -0.6915133 6.1170287 1.3201947 -4.433332 14.224857 7.0861106 17.564743 -6.8694186 -4.9257073 -5.0022635 5.0810633 4.3399477 -7.6689014 2.0666146 13.737309 -1.7890683 1.3398192 2.5106351 8.508041 7.1570344 -11.802534 -3.8854427 -0.681574 -3.888259 -0.18331316 -3.3653371 7.977014 20.210075 -18.543022 -8.838454 -13.24567 -2.504472 17.779202 -1.2608138 -0.9816458 0.29069224 12.754983 12.91457 17.532677 -3.5736191 -26.682085 -1.2045522 13.983715 -23.605944 28.133614 17.375847 -1.8672285 18.817425 14.004557 0.97858083 -19.37825 18.066584 24.678186 2.5391438 5.11381 -3.5798774 24.590832 14.951611 -1.5035682 -6.3685083 3.6468673 17.64785 30.19791 -23.131649 -3.1207068 24.795298 -22.811245 3.6286516 18.460463 -1.2422796 -26.537178 2.102661 -4.9661603 4.855929 18.407518 18.890175 20.562662 -13.544493 -12.129405 2.1108346 -20.387611 -11.787466 9.916334 -12.48406 30.123478 11.423351 -17.894001 -2.925553 5.560027 10.576079 13.469757 -7.632405 2.9596193 -8.432462 24.117514 9.0129385 -1.2737874 -6.6410623 4.7884626 -1.03028 -9.140058 -3.4714785 12.0614395 1.0139415 -5.949028 -1.5369077 2.8634443 -0.70059866 16.995409 11.418875 1.8527563 -4.544006 -10.110075 3.4575877 4.4740515 -3.3450415 -3.881689 -2.4009774 -8.845379 -14.471889 11.984088 18.332481 3.9213817 4.2465653 3.1332383 -3.6775994 15.994184 14.447418 3.6298733 5.219433 -0.30991948 5.5073867 0.0338587 11.180998 -5.8071313 9.053411 12.2201 -1.5033162 -0.67850876 -11.284858 -9.803398 5.2920814 -18.600933 -10.399522 -0.8268418 -0.2982496 0.97723585 -2.6954265 -0.52082914 16.807682 -4.0796146 -6.8770084 1.6581217 0.93955696 15.955314 -4.68768 -1.1549662 -5.2978745 7.680581 -1.3099564 -2.4292204 -7.5532684 13.275235 -2.3558805 2.845621 -6.0751944 -5.5324793 -0.3560083 14.132509 11.096117 7.6103992 -0.5719369 -4.920105 8.350613 6.268851 -19.802904 -3.7443647 -5.235373 -1.5518062 -8.557596 -3.970918 -2.4462302 4.655893 -4.251973 4.5776587 4.880762 10.170988 -4.633276 1.319226 5.7792892 13.726961 2.0260804 27.037453 2.4818234 0.70612276 -11.728729 -0.2540437 3.348709 0.090982854 -10.355022 -10.935735 3.7874067 14.980432 -9.5121355 1.3854326 -7.3991113 9.028943 -6.2466183 16.984552 1.3879733 16.343746 -8.545676 4.279295 -18.65278 -3.7856073 9.494194 6.1321874 8.944653	3-hydroxy-3-phenylpropionyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-phenylpropionyl-CoA; major species at pH 7.3. It is a conjugate acid of a 3-hydroxy-3-phenylpropionyl-CoA.
6942392	-0.7203722 2.7881002 -0.58876914 -2.7200148 0.5183039 -3.15009 -2.7217956 2.4192195 -1.6827593 0.703118 2.5343485 -1.197245 0.52541953 0.9138626 1.4489981 -1.9848317 0.6434038 -0.51094526 -3.4183853 2.583378 -2.9114463 -2.6109755 -1.0440366 -3.791464 0.27267522 -1.0940303 0.8631315 1.9899423 -0.7058233 -4.0148253 -0.90290684 -2.3410776 0.7619319 2.3048472 0.6760517 3.5225532 1.7605114 2.3350701 0.35721558 1.6772301 -2.4898338 1.7964134 1.4010876 -1.0860701 -1.067481 -0.5635388 3.1510646 -1.4730961 -1.5842079 1.9058669 5.089142 0.063701555 2.0174682 2.202715 -0.14464502 -1.1139092 0.22961472 -1.9233578 -2.9388282 0.43663737 0.8706573 0.5930296 0.22912502 0.54707366 -1.3417155 2.6883953 0.06871843 0.39091405 -1.1050212 0.9735211 0.24584746 1.6220891 -2.744692 -0.12059018 -2.572355 0.11215627 -2.7543178 0.9984216 2.1736798 3.7103662 -0.11124868 -2.2968783 0.28641385 1.1237037 -0.6879554 -1.9643958 -0.6001853 -0.71129084 2.1395943 0.6954379 -1.6473132 -2.0734704 -0.5496788 2.4450407 0.09515546 0.8309296 0.9672844 -0.55546236 -3.5001397 -0.28832072 -0.641801 -1.8442874 -2.3692737 -1.458676 0.9715806 -0.28621927 -0.3791169 -3.4685085 0.4367298 0.8035077 -1.4690944 -2.558589 -2.8079767 -0.8664083 2.973761 -1.9055165 2.5434465 1.2991056 0.49820918 2.57154 1.5868617 -1.7976277 -1.9159888 -1.1375377 3.7743561 -3.0120223 3.513582 2.083614 0.4658158 0.62695587 3.2470756 0.5023649 -4.261572 3.0270224 2.0811627 1.44499 -1.5844907 -3.6632318 1.9074266 2.776777 -0.077092476 -1.3027312 -1.0327616 1.5889829 4.5555067 -3.502991 -0.33143672 1.5345539 -2.156272 0.7008025 3.261841 -2.0367815 -5.1113925 0.87507063 0.5145949 -1.3195026 1.8211969 -1.3211689 0.48016804 -3.5903234 -1.9590405 -0.7273565 -2.5933733 -0.77871287 2.685712 -2.43462 4.8972135 2.4370723 -3.2414715 -1.7769384 -0.2151353 -1.218848 3.7893267 0.1456602 2.048076 -1.6715658 1.9260923 1.3561087 -2.0121813 -1.2807668 4.426818 -0.2586754 -1.8319465 0.47621185 0.8780625 -0.55194163 -3.869996 1.5536375 -1.0370439 0.60250497 3.8547373 -0.8512864 -0.6748813 -0.709725 -2.9102066 -1.454931 1.6628386 0.20664021 -0.28665483 -0.9628586 -1.0841935 -4.2004623 0.75699717 3.2332025 -0.92328376 0.3151099 1.7024959 -0.28993207 3.5487106 2.4959257 -1.4282206 2.9325235 0.66518795 1.1142226 3.0977628 0.49392176 -2.7513957 0.27389413 -0.50516534 -1.1902193 1.3643345 -2.8011203 -3.8781273 -1.0409831 -3.8842275 0.39086866 3.785282 -0.6171205 -0.038833387 -1.2669742 -0.5462795 4.5830135 -0.4581975 -1.1897877 -0.21761325 0.18898651 -1.0286613 -1.0137992 0.94659585 0.25965893 0.9554787 -1.1779891 -0.9977317 -0.30725744 -0.042618454 -2.0855815 2.0384898 0.85168314 -2.5352435 1.3779544 1.6354121 2.7921815 2.4500313 -0.79501736 -2.864912 0.09703808 2.3836248 -2.3883436 1.2014427 -3.075234 -0.032394394 -0.8979418 -2.699504 0.26936063 -2.936971 -0.28406063 -1.0360217 1.7970285 1.7809579 2.2040975 1.9965591 -0.43233162 2.8349314 4.7766247 4.1705027 -3.6050477 2.7593434 2.2482913 -0.011137202 0.15724185 -3.455345 -3.331914 -1.9855034 2.9494712 2.4563792 -0.9643666 2.733646 -0.58614576 1.3754704 -1.3363497 3.6181195 0.68420666 2.8293285 -1.6322749 0.6315739 -2.9570372 0.12398943 0.87838 0.17709559 2.5517554	N-methylanthranilate is an aromatic amino-acid anion resulting from the removal of a proton from the carboxylic acid group of N-methylanthranilic acid. It is an aminobenzoate and an aromatic amino-acid anion. It derives from an anthranilate. It is a conjugate base of a N-methylanthranilic acid.
135398613	2.9670377 9.099444 0.62173957 -0.9211725 2.3671484 -11.143641 -4.246559 7.565375 5.922732 3.6349757 5.521315 -7.6728163 -2.1364343 9.537069 2.8363152 -1.7200352 1.933974 0.5740879 -15.13108 5.8863306 -8.1100025 -6.7460237 -10.074881 -3.5946262 -7.2254047 0.7150287 -2.0776331 5.9284143 -1.140467 -6.1854024 0.41444165 0.11834356 2.675658 2.9356928 9.318807 0.938762 1.8353486 5.500528 0.33612815 -2.6103296 -5.476497 1.0699234 -0.4981263 -1.8504903 -5.08951 1.0272436 3.9688475 0.36942798 -0.10050611 1.8691655 8.431731 -3.9364784 5.6039295 4.7507043 6.0011706 -3.787842 -1.2133905 -3.224001 -6.374589 -3.3185096 1.0813067 -2.2519548 2.4069161 3.8964684 -2.8490696 -0.4526562 0.85060865 2.2584555 1.9188548 -0.9030876 -0.26518714 2.175056 -6.2867885 0.49137303 -1.0205958 0.4359309 -8.160241 5.400174 3.266714 3.4427261 -1.7010307 -5.099085 2.0831006 3.4948645 -1.9492797 -0.27727297 8.535342 2.2149215 5.4972014 -5.0624146 -2.2282443 -0.93696916 1.5392793 -1.4785813 -4.339303 1.2711686 4.9607635 -0.5026479 -0.5768324 -2.2268956 0.5785521 0.8162374 -7.5998096 -0.8355038 4.0900393 -2.089946 2.8526142 -2.7666898 1.5670649 8.013717 -5.166679 -2.4314823 -0.2619959 -1.2864785 9.692375 -2.2134948 0.4413674 -0.6878605 9.367692 4.2386985 8.433202 -1.6389155 -14.257043 -0.8967697 6.939245 -8.527203 12.503016 5.0901947 0.11607531 6.715362 3.7306983 1.298554 -9.559475 7.70433 13.678735 3.0295463 6.989539 -2.2252717 8.547629 10.086712 1.6618898 -1.928534 1.9869446 6.66776 11.028402 -4.3416495 -2.407197 11.438025 -8.831158 1.1480961 7.3932776 2.4480298 -13.711167 -2.5235345 -1.2741904 1.4321493 9.979824 6.6817813 6.85655 -4.4181848 -4.282414 0.5793269 -11.701407 -2.7977223 1.6159041 -8.552631 13.61554 3.8202631 -5.8771453 -2.2902567 2.106201 0.40558824 7.581111 -5.248515 1.8583142 -2.423909 5.179926 2.0283887 5.7242703 2.9302454 -0.7194571 1.0638131 -1.0796729 -2.9888358 5.7389026 -4.071223 -0.6848295 -1.7023605 -0.28722018 -2.9423034 8.724652 2.9770963 -0.12392396 -1.0499153 -4.8136196 2.8237016 -0.8825681 -3.8664384 -3.048187 -0.40630752 -0.052615583 -5.2818017 5.375085 6.620804 2.8549185 3.7687213 1.846367 -4.2718143 5.625323 6.771832 3.3327112 2.6620812 -1.3675328 5.073553 -0.14323835 5.2971973 2.379302 3.4359267 1.2429808 -2.2808352 -1.5420284 -10.621863 -3.8581612 0.99266726 -5.3743916 -7.174317 -1.4049803 -4.3278103 2.483705 -4.5264196 -2.1168683 4.5206857 1.2579308 0.48034042 -0.8171357 0.12785347 6.820304 -1.0310012 0.5997175 -2.8509371 1.3130707 -5.587128 -4.6901574 -1.3966357 5.3573003 -0.59355474 1.7427588 -1.0480207 -0.74498105 -1.9735054 5.209273 3.892387 2.3128202 -0.66375816 -0.794953 5.1416116 -0.17888461 -10.972262 -3.0077693 -2.3226264 -2.7147574 -1.7673728 -1.5962912 2.3087077 -0.763624 -2.68005 0.7721736 0.5802671 1.1376323 0.27140066 1.8176352 4.0478506 4.425323 -1.520441 10.679277 1.4439836 4.5321918 -5.9484043 -0.8652828 1.0242021 2.8265505 -6.0442624 -3.2988205 0.55093193 3.4886441 -8.069473 -1.5290643 -4.6044755 2.7323878 -2.7291799 3.0952265 -0.5941948 7.415038 -3.5101058 1.0465438 -4.4183173 -2.706904 1.636927 0.71660006 3.4250453	2'-deoxyinosine 5'-phosphate(2-) is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyinosine 5'-monophosphate; major species at pH 7.3. It has a role as a human metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyinosine-5'-monophosphate.
449242	0.7999242 8.7901 0.4392637 -4.9800806 2.5521407 -9.380723 -3.570239 6.706358 -2.153269 4.5142994 6.739884 -6.7949696 1.9834363 0.4457283 0.51667434 -3.8685799 0.43870792 1.2120291 -8.697519 5.6892056 -7.56115 -7.145206 -3.849639 -9.289941 -4.058073 2.2810068 1.6942652 6.173939 -4.9459248 -6.0266056 -3.1719131 -2.9466 2.7611034 4.28314 2.110703 6.356093 1.2018476 7.800752 0.27957743 5.596248 -4.772133 -0.22160402 0.42510495 -1.8245915 -7.078442 0.36352602 5.6278434 -1.7618006 -4.013356 1.8572624 8.637505 0.7452452 3.8684988 5.7384663 3.5602627 -3.6329443 1.1612847 -2.7459247 -4.633159 -1.9486299 0.28286138 -2.8687344 3.0253878 3.639666 -0.51862794 3.6183064 2.2678378 1.1020043 2.466582 1.6348428 1.1550006 1.9434825 -4.0395427 3.8776612 -2.5854287 -2.9176853 -4.425379 3.1660833 4.8837376 2.6287048 -2.4199479 -7.540196 -1.6048338 0.5257677 1.1170375 -3.4907002 0.9970928 3.831292 6.4183836 -0.7693729 -1.3235734 -0.48173606 1.966918 3.2531385 -1.3256549 0.6623851 5.162224 -4.2712927 -2.1300209 0.92896336 1.5627062 2.6816356 -5.7292175 -3.30807 -2.2362597 -0.982889 0.015126213 -4.378732 3.4904292 5.728603 -7.3804874 -2.3657408 -5.201766 -0.2713298 3.3796744 -2.4309497 -0.5220401 0.54326934 0.8946564 5.5954113 5.297269 -0.18235928 -8.862123 -4.4209237 5.9284363 -6.8400645 7.7660394 8.336819 -0.14859757 4.209472 5.2091737 -1.4508275 -5.8440223 5.076911 5.393896 1.2707561 1.6963167 -3.9139762 11.1486 2.2433224 0.8222841 -0.33513895 0.26942372 6.2757053 11.477479 -9.944548 -1.2078428 9.665501 -6.6391196 2.3676927 7.5261555 -3.0002208 -8.127034 -1.2028409 -1.3230236 2.7609143 7.9436584 6.2177086 6.0890775 -3.2673383 -8.290269 0.62578434 -7.1441045 -3.1832447 4.322394 -5.262085 11.652596 4.742819 -7.9941945 -1.8043305 2.7224586 3.0630517 6.4061804 -2.1100338 2.3167698 -3.4517188 12.82408 4.4430537 -5.963243 -2.9328542 5.0791974 -1.1973982 -6.6640363 -0.13543871 5.1629014 3.536049 -3.9821398 1.5091547 0.62365305 1.3835824 8.148013 5.720001 0.35374677 -3.8845098 -6.6906567 0.90795463 4.210739 2.0944498 -1.0062708 -1.8920672 -8.153448 -6.823895 4.194498 6.362146 0.585568 -0.8368983 2.2970848 0.61208934 5.4528227 6.6101813 -1.5915982 4.069894 0.9355564 -0.35187906 2.8950486 -0.18501985 -6.3186226 0.46766898 4.4977503 -1.6444633 -0.2306841 -1.3087554 -6.607177 1.582533 -7.480203 -0.44159108 5.2150664 -0.13372093 -2.4879918 -2.2686281 -0.02128061 6.8644714 -3.2642233 -2.497749 -0.34508112 1.289226 1.8488821 0.67121756 -0.31357023 1.164573 3.0419714 -2.7782233 -2.3693 -0.31349012 3.6361208 -4.285058 3.2854834 -0.69038665 -4.3749013 3.4505827 4.4382687 4.7310286 3.0619493 -1.615077 -4.823837 -1.6807101 5.8574657 -7.3581247 -0.74484134 -5.9262214 1.8409556 -5.915578 -1.5483689 0.8434427 -0.6984943 -1.9466789 0.93130153 1.155115 3.955602 -0.5020505 -0.53054917 2.9708643 6.4530983 4.2528143 10.419146 0.34591648 1.2943884 -2.1328804 0.9535325 0.15971363 -5.4663563 -4.444584 -3.9565248 1.3894936 6.2581787 -2.8543804 3.1846836 -0.8134969 4.67383 -1.2536566 8.875676 -0.62290275 5.6034284 -2.954537 4.2858095 -4.0489717 0.4011427 0.9841868 4.9012566 5.297034	N-(4-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}butanoyl)glycine is an N-acylglycine whose structure comprises a glycine core carrying an N-(4-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}butanoyl) substituent. It is an organic phosphonate, a C-nitro compound and a N-acylglycine.
122164813	-1.3390224 6.083007 -0.6538717 -1.5602584 -1.7449553 -13.301597 -3.1093056 0.9981766 3.88102 3.9219131 1.3587384 -5.6024427 -4.2072973 7.199657 1.9341288 -1.7464741 3.6134157 -1.7823992 -13.534784 7.503943 -5.9080057 -6.255357 -6.4785266 -4.4726534 -5.320163 1.4217198 0.67292607 7.30069 -0.96817786 -4.654652 -0.066487394 -2.1641924 3.3608983 6.942752 8.942012 0.6021273 0.55266726 3.1499844 -0.1858712 0.7313274 -6.826856 4.0374775 1.3585317 0.09609452 -3.3943145 -1.4223971 3.3586574 0.4329543 -0.7870337 8.628008 6.706619 -3.5180254 6.4954987 0.970911 5.0755854 0.36300486 -3.6524234 1.513299 -5.7204213 -1.1154617 2.1959612 -3.1188288 -1.2228779 5.21742 -4.12191 0.122674584 1.8190807 3.3779192 0.08100608 -2.5023396 -0.79988086 5.0583897 -5.6174145 0.23236555 -1.0259087 -4.1147 -11.666524 8.103459 2.808789 5.2904367 -2.756089 -5.8613176 -0.93710554 3.2083526 0.645102 -2.0258176 5.91782 -0.456717 7.2338443 -3.8527343 -2.4372156 -3.2388654 -1.381068 2.3274546 -3.2493863 0.8654872 3.1727912 2.4173543 -1.5795091 -3.7670681 2.3985174 -4.285681 -9.260637 -1.3283117 7.065495 2.657726 -0.9293069 -3.9837172 -1.7726288 4.1946974 -4.201229 -0.63742197 0.2783119 -3.4920304 11.731481 -6.5670915 1.4191957 4.0108824 7.826415 5.2539244 4.4121685 -1.164838 -8.037658 -2.3121178 6.7811303 -12.363068 11.969938 6.2108746 -4.376128 4.241126 2.5360096 1.573309 -9.616027 7.992595 14.1237 4.147377 4.6265163 -2.743752 6.928996 9.343655 -2.8477015 -0.3373855 1.7950954 3.7209725 14.163315 -5.163054 -3.9121876 8.591917 -8.2972555 1.4191272 8.223318 -0.01919645 -10.841719 -0.4715519 -0.28921926 0.8218819 10.384022 3.4543254 7.8608036 -6.2029815 -10.126041 1.8342068 -8.131838 -1.714404 1.8525319 -6.458765 18.798168 5.723546 -7.5593753 -3.8139374 1.852076 3.7686975 8.436405 -0.87849575 -0.116438895 -2.4861422 5.529672 7.0918803 -2.3234138 1.5723279 -1.5503442 1.4257393 -7.2415466 -2.4347315 3.2449865 -5.0458655 -1.0867672 -1.1916158 -0.1919871 0.05139818 8.786212 2.396332 1.7285838 2.168934 -2.7738974 2.5075533 2.1064208 -0.08672316 -0.22077882 1.3539531 2.9054909 -5.2736826 3.2454712 7.905163 3.406834 3.620003 1.1359655 -0.17688084 3.5861619 6.7969046 2.275568 1.2714174 -2.4452353 1.5420524 0.40419278 5.246284 -0.85024387 0.7863916 -1.0214226 -3.066549 1.9839374 -9.111787 -3.6430566 1.5380222 -5.335072 -5.558922 -1.3320454 -2.3365219 1.1461847 -0.41751456 0.48013645 5.1024632 3.121826 0.6301782 -0.7726689 2.1936064 3.893377 -0.5861435 -3.9318655 -2.6679463 -2.1750572 -5.884358 -5.158098 -0.004676072 3.1364405 -1.1036702 3.4527566 -0.77224475 -3.5632527 -2.5463817 4.848467 5.0524755 -1.80341 1.6881092 0.35674047 6.787487 3.3379908 -10.692905 -1.9763108 0.006250687 -4.52759 -3.0868852 -2.2960525 0.7659584 -4.073111 -1.958056 0.70783854 2.2933838 5.4881687 2.894092 1.3365673 -2.1961143 2.3398118 6.588295 12.504023 2.4012425 2.3582323 -1.6969379 -0.6606935 0.50609845 -4.509291 -5.0018163 -2.904107 2.8781295 5.8224697 -7.01016 -2.0065897 -3.0630746 7.0261436 1.0351727 3.665338 -2.2751064 12.282533 -2.5141392 1.4779944 -9.888835 -0.028589532 -2.06431 4.409307 3.9385848	Trans-3-hydroxycotinine beta-D-glucuronide(1-) is a carbohydrate acid derivative anion that is the conjugate base of trans-3-hydroxycotinine beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a trans-3-hydroxycotinine beta-D-glucuronide.
50900599	2.6186178 4.69216 -0.99077594 -4.1883745 -4.471654 -4.3488064 -4.4653897 -0.44120005 0.261531 3.4106748 7.2162714 -7.5499105 -0.3873219 10.119505 2.9708545 0.56348616 7.690484 0.027280062 -8.924892 3.8044896 -3.5787323 -7.43953 -4.8259563 -2.5243585 -3.4550905 0.9749263 -0.5908887 10.649569 -2.3940537 -4.206125 1.7322736 -1.2114494 0.24378759 5.2231607 6.68634 2.1442091 -1.1244304 2.927021 -3.300181 -1.2089738 -3.4091666 1.2090255 6.2067804 -6.2691207 0.095635206 -1.4362477 4.512237 -1.731457 -0.67755103 4.803524 5.3787003 -3.5881903 1.8508409 2.2057347 -1.4873405 5.5800743 -2.6721826 3.0670934 -1.9968411 -1.4087446 1.3549738 -4.413908 -2.4633057 8.642261 -2.118985 -2.4760797 1.7959332 4.429022 -1.6678982 0.39650238 -1.1495523 2.2663932 -3.439162 -2.0375755 1.6322842 -3.3147466 -2.3582585 10.165885 6.4936705 7.5088825 -0.42149034 -1.9136357 -1.0941625 5.076213 1.5494503 -3.7557123 1.1256697 -4.0828443 11.690923 -4.3936696 0.6713909 -3.6609983 -3.9459696 0.68736243 0.25515714 6.195229 -0.5679192 3.596301 -5.677182 0.68650424 0.51569027 -8.774931 -6.653515 0.38847116 4.7273984 2.7105234 -3.4714808 -5.241365 -1.835531 3.9648855 -4.638068 -0.43326825 0.5295119 -1.5002124 8.4286 -4.1860027 0.61124915 -1.2529086 2.6474137 7.897027 2.518641 1.8047563 -5.0423517 -0.31272095 7.407354 -8.303329 7.1191545 4.246363 -1.8035256 4.0833054 2.267725 0.097845346 -10.041672 0.5218249 10.056668 4.9068995 0.94754696 0.84357244 7.2899227 7.5335684 -5.6184916 -0.43712458 -0.95231485 2.7667294 2.952066 -7.694061 -6.9216657 2.588227 -3.7922494 1.1644123 0.5552648 -1.7616903 -10.821132 2.9905562 1.2396083 -0.6928748 4.3156 2.9617524 1.6169046 -5.30857 -1.4014503 1.0993034 -4.653211 -4.179293 -2.5137513 -1.0299574 9.334203 2.5255709 -3.280263 -4.105517 -1.0471433 4.505805 2.6684775 -1.8447645 -2.1488833 -2.2286675 0.88423526 4.272822 -4.6340714 1.863664 -0.36060944 -0.015941754 -8.161165 -0.658987 4.5073524 -1.3462656 -4.313714 4.3455305 -1.2571287 2.1226063 5.484979 3.560531 2.1539335 -3.2067454 -1.1140327 -0.84197396 5.8577814 -2.0102947 0.61499465 1.2947259 4.1738005 -2.6627407 3.962992 5.851082 1.7950541 2.737067 2.249767 -1.9329232 3.7519808 3.6132674 0.4137125 2.3803492 -2.980719 -3.1484714 3.085751 0.19783932 0.19380501 0.97779197 0.60445315 1.1663324 3.71903 -6.475086 -3.6887717 -1.1522615 -3.3362095 -4.39275 1.7087291 -0.7381083 1.6038952 0.29234618 1.64953 4.4145727 3.4023507 -2.920039 0.14485204 0.52077454 0.09720087 0.73219335 -0.5816617 -5.9461308 -2.6467655 -3.4407232 -5.3843713 1.8270719 -1.6186248 -1.7574565 0.4682755 3.164022 -2.4386024 -1.7326086 3.1033688 3.759056 1.3652632 0.43653983 -1.3217643 1.4941844 2.9731803 -3.6984832 2.4262416 -1.927261 -4.626296 -1.6247972 -5.426665 3.0607986 -5.2793956 -0.99223435 2.8554647 -0.44061434 3.035782 0.157566 3.4356303 -3.1283333 -3.1832404 10.912647 7.828127 -1.6184685 1.8833878 4.4552155 -1.5358937 -3.7493865 -10.432301 -5.2384543 -4.560817 4.149239 4.0701084 -5.4183927 -4.950356 0.24214113 8.662198 3.3587003 2.2975144 0.18538591 10.274535 -0.4927771 -2.575376 -9.368799 1.3210804 -2.7632196 2.535976 5.57236	(-)-(4S,5S,10R)-10,12,18-trihydroxy-7-oxo-20-norabieta-8,11,13-triene is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tricyclic diterpenoid and a member of phenols.
45480561	3.3141353 7.6300097 2.173589 -13.380867 2.2429178 -16.557615 0.56152904 8.948453 -1.1484706 6.6274033 3.7251723 -21.165405 -3.1077552 6.5251346 -0.49488008 -7.959604 -1.9015622 -2.005331 -21.486742 7.250236 -15.56845 -12.67742 -10.545573 -18.33871 -12.307775 8.332059 2.468958 19.181618 -8.6323805 -10.307324 1.5111479 -4.4585996 -2.95064 13.396113 21.400097 8.221493 -7.593265 15.495821 -6.48952 7.0528197 -5.3396792 -9.206615 -3.6916308 -5.663809 -18.160498 0.077664316 -1.6959512 7.830931 0.9400761 19.044739 11.140407 -0.40024546 8.647453 6.8947034 13.214696 -9.256364 2.4134414 1.8434827 -1.4072833 -6.663301 -2.6982071 -20.130726 8.718803 22.462542 2.0865688 4.5725865 3.8011878 -0.14477915 3.3427656 -5.3800125 -0.5265869 3.674126 -15.578744 8.947518 -3.8475254 -0.67828846 -11.315542 16.77192 1.7111936 6.105667 -13.633635 -1.0521169 -1.7609739 9.133796 4.0576944 -4.7869163 14.401314 4.1413975 24.215918 -6.877774 0.31718338 4.7539625 5.6774616 -3.041653 -0.61786294 2.421227 3.9378803 2.6149771 4.320816 8.5302925 9.99684 9.73417 -12.499502 -3.5168486 -5.985374 7.6999826 -2.1132958 4.865683 2.422135 16.040798 -12.768537 2.7520943 -10.923227 -1.144145 7.6245213 -6.29597 -2.961188 7.200668 12.774412 17.672287 18.840935 8.659207 -16.957752 2.0606115 2.5030956 -25.196182 19.781473 20.648039 -7.9661202 7.8554606 18.89626 -5.9672527 -14.730378 12.637947 16.738487 -2.3357854 5.957854 4.42203 27.396389 2.1009104 -13.494088 1.7441124 1.0892241 9.284759 20.984234 -24.320204 -8.278501 18.44426 -16.70121 4.4101076 5.7162085 -0.90079904 -18.869186 9.632794 -2.0499332 2.4165406 15.404491 18.761784 23.75285 -1.9737797 -17.338696 3.9719687 -12.049853 -12.874078 7.098325 -1.7429258 21.62865 13.331539 -11.098385 5.045122 7.978531 20.838858 -0.795277 0.65894824 -7.125222 -7.011067 23.38068 14.844185 -17.833271 -22.330242 -0.43896976 2.8670645 -8.720553 2.8399367 12.31405 6.100191 1.0574989 -0.16020171 8.083707 12.688697 6.5459895 22.048187 -4.910113 -3.3952253 -0.6367395 3.9426007 0.8394474 6.917494 4.489344 3.5501015 -7.4584994 -0.009908542 9.7598715 14.437629 4.8477945 -8.382277 0.33011222 -0.54195577 4.740587 7.6593256 -2.1005564 -4.2890477 -4.6657963 -10.668605 -6.690481 3.7713928 -6.5392785 2.92832 14.582501 -6.4980135 -7.554021 1.5708101 -7.4040895 8.816357 -24.998709 -3.7742436 -12.969598 3.2430036 -4.70409 11.802935 2.0394483 3.907502 -6.287718 -6.0246587 5.722031 -1.2014046 19.483557 -1.518997 -8.808678 -3.219132 -5.7576017 -0.007301457 4.8388095 -5.3555646 11.023018 5.8363295 -1.2439592 -8.476229 -6.7823477 3.4806337 8.169313 0.99657863 0.20494674 7.3075585 2.9336863 1.2215867 5.5056653 -13.976791 -9.094097 2.1139598 -1.8732567 -6.3450356 -1.0570495 -2.5139441 12.952767 2.6379719 7.8870087 -2.7917733 11.9695015 -4.777502 -3.5035248 -6.788405 1.988297 -1.6094081 16.000118 15.453636 -1.3532264 -5.5379553 9.757906 -2.1147926 -7.0401573 -2.145294 -4.86167 0.13935319 15.894181 -2.2229338 -5.300041 -4.936963 12.787494 6.59587 11.569583 2.9120195 15.583118 -7.32991 0.68233156 -21.361437 2.006085 0.9192631 6.9671464 9.095245	Beta-D-mannosyl 4,8,12,16,20-pentamethylheptacosyl phosphate is a fully saturated beta-D-mannose polyisoprenoid phosphoglycolipid (C27 chain-length) obtained from Mycobacterium tuberculosis. It is a glycophospholipid and a mannose phosphate.
72193685	2.7669647 3.0124216 1.7704794 -5.4176955 -0.03941488 -3.1583025 -2.5981345 3.8967528 -4.807042 3.8512282 5.0070014 -5.198977 1.9951352 -1.8903399 -1.3465554 -4.105222 0.31858456 4.155964 -6.2936573 -0.49528697 -3.5432673 -2.6330845 -0.22967285 -9.321461 -1.9594035 5.567655 1.1362319 7.1696544 -4.015521 -4.9520683 -0.55871403 -4.7841115 -0.6364919 4.6647563 6.190271 4.33058 -2.5895197 9.630031 -1.3308244 6.319207 -1.0628171 -7.0437 0.022825088 -1.4227977 -7.1424427 1.533031 -1.4419428 1.728977 -1.2589481 3.4901605 5.647149 2.8368306 5.329803 5.139785 2.795854 -4.984054 1.05424 -1.5768502 0.34331313 -2.4405332 -0.39066058 -7.281912 -0.28711012 8.808711 4.2119956 0.5831413 0.08170001 -1.4590694 3.515369 -3.4365196 1.2441723 -1.1107525 -3.9783726 2.5446844 -2.2302458 0.62057334 -0.9920462 4.0979433 1.5304992 0.6813886 -4.225338 -1.6711836 0.48714083 5.49399 1.2234528 -0.18916056 0.81906646 2.3174474 7.3002024 -4.588309 1.4901977 5.1973934 4.632918 -1.1790279 -0.6285743 -0.64430636 0.9354899 0.14541948 3.5030868 4.3297048 3.581302 2.361398 -3.9383504 -0.9026178 -6.9446774 4.306321 0.9925466 -0.010822609 3.3721416 6.032938 -3.6013672 3.646175 -7.1358194 -1.7968757 0.19507028 0.069576636 -1.2259033 2.7946827 4.6500297 7.0002766 9.644476 1.464142 -2.299971 -0.46341163 3.1066847 -11.494606 4.9955807 8.283117 -0.062199667 5.2223 8.487969 -5.9726453 -3.1073081 2.2949312 4.9063425 -1.9588311 3.460681 1.2609131 10.270862 0.65154725 -4.264561 1.0423913 0.5867276 4.202873 7.3380246 -11.32368 -3.2733 7.374041 -5.8657074 0.68248004 0.62792295 -0.4064699 -6.5055656 1.5808085 -2.95252 1.9474733 3.563546 6.82742 10.533551 -0.8811401 -8.809715 3.0599036 -3.2032547 -5.5636363 5.8791533 -0.49832615 2.8112662 7.2945414 -3.8771186 5.5688047 2.5639699 5.921856 -0.828904 1.7289219 -1.2922604 -0.14350969 9.097194 3.3325703 -7.125217 -8.38717 1.8213198 1.5213381 -3.2108812 1.1655618 5.3750896 2.7396255 -2.588715 0.5301051 3.4307072 6.7088575 1.9027579 9.912154 -1.8549384 -0.61247087 -0.9556289 2.0370479 2.0560758 4.8433456 3.8961706 0.97517806 -4.6860523 -0.073286876 2.6233778 2.7098532 0.7607444 -5.3771143 0.9349582 -0.23120081 1.0573773 0.4285645 -3.8535562 0.252176 3.957171 -7.2998405 2.1061108 -2.7047527 -4.4264464 -3.2813563 5.818422 -2.3698335 -2.4265785 5.3114395 -4.532254 3.994433 -13.327968 1.9310595 -3.3107653 -0.23422278 -4.937143 4.3188567 0.63874805 1.1990424 -3.4807115 -3.5550916 1.4148523 0.43726715 8.501677 -1.2669102 -3.12564 -0.43254504 -0.63133466 -1.830106 1.7588657 -1.7935838 1.9170618 2.3280184 1.4138799 -0.38065016 -3.4098246 6.4290133 5.628198 -0.64017737 -1.3315096 1.9335005 1.5452939 -2.512452 6.0496902 -4.737834 -5.174162 -4.339058 2.3434393 -4.415386 -1.2585145 -2.9741015 3.1606746 1.2174344 1.1756955 -4.5956597 6.1492195 -2.3533957 -4.2223516 -2.4062703 2.4476361 3.04689 -0.39342707 7.9479933 -1.3779107 -1.6667329 4.3205514 -3.801064 -4.9101067 0.8714826 -2.659511 -2.183873 6.348089 3.7022145 1.4508998 -1.9820205 4.9147687 4.741446 7.013865 2.4078562 4.075734 -0.51703995 2.5004601 -4.16116 3.629648 0.4980034 3.0897143 3.3547738	Sapienate is a long-chain unsaturated fatty acid anion that is the conjugate base of sapienic acid, obtained by deprotonation of the carboxy group. It is an unsaturated fatty acid anion, a long-chain fatty acid anion, a straight-chain fatty acid anion and a hexadecenoate. It is a conjugate base of a sapienic acid.
6427052	-0.45674777 2.2621973 -1.3743579 -4.180894 -0.25801742 -4.9440603 0.116505146 3.4145846 -2.0165143 1.0970502 1.0736264 -4.845118 0.35391793 -2.57724 -1.5365639 -3.4887648 0.30468738 -0.63591224 -5.371626 3.3641999 -3.647022 -4.379945 -2.028182 -5.351803 -1.2789583 2.3853977 2.708999 1.8294101 -2.8886933 -5.198574 -1.096798 -1.584 1.7604828 4.966804 1.464616 3.9151824 -0.3845466 4.90335 0.7308018 6.19773 -3.014851 0.6881395 -0.65884304 -0.66004705 -6.3332047 0.9995091 -0.43749273 1.3143795 -1.9818497 3.1919587 2.8176315 1.6394056 0.82671916 3.756513 2.3892634 -0.3133612 2.1090133 0.03675817 0.13240129 -2.3807845 0.004976094 -3.3961244 4.2373476 3.7390487 -3.225573 1.9403782 2.514244 1.2103853 0.49054062 1.0082952 2.1593108 3.4916224 -4.035804 0.67801076 -2.1078188 -1.1701549 -2.466 0.052980736 0.7577206 3.1027887 -4.0135694 -4.2210402 -1.4496384 3.292757 2.831216 -2.5401473 -1.0139107 3.381513 2.598497 -0.56919986 -1.1918802 1.1415343 0.2787363 3.3104115 0.12189055 0.5762698 0.85411406 -1.9657176 -1.5654731 0.47358394 2.0509663 0.98438317 -2.9620986 -2.7889802 -1.381696 -0.8254246 -2.1294327 -0.119651295 -0.54076606 2.655342 -2.5551693 -1.1075852 -3.9165254 -0.24424364 0.4331946 -1.4072378 1.9494007 2.836788 0.42409 3.9206743 1.7127317 -0.08625957 -3.451804 -0.957 0.7990459 -3.197554 4.307818 4.531633 -1.5278814 1.1146377 5.073757 0.3844501 -2.6946297 2.3165882 4.2472014 -0.88864255 -0.9325717 0.46935606 9.103417 0.18479338 -0.8415845 -1.0096701 1.1415277 4.0424237 5.4650383 -6.934096 -2.507144 3.6889274 -3.4490583 1.1212618 2.1083136 -1.0807723 -3.768653 1.5058786 -0.3578732 1.1399748 5.69356 3.9132736 4.6451817 -1.5458531 -6.6516986 0.34515563 -1.7574947 -3.1211038 1.3074104 -4.56448 6.898506 2.4827535 -3.1680434 0.75983846 -0.7047125 2.1010747 2.4605627 0.70879406 -0.13272491 -0.8724492 7.6403904 4.630862 -4.6949244 -5.5230465 3.7358594 -2.1955106 -4.1790085 1.7468258 4.4457717 2.9045615 -2.3689063 -0.35089484 2.0686572 3.0204618 4.7601995 4.0170035 1.3474741 -2.4734125 -2.2115915 1.4448864 3.0814843 2.5408149 1.4922607 -1.9578631 -4.8049107 -1.1601716 1.1954662 3.2833133 -1.0806973 -1.7433459 2.6862292 1.5979917 2.9632437 2.6270278 1.2093691 1.8024362 0.30353558 -2.145751 3.397078 0.24446562 -4.6896477 -1.3382275 3.7388237 0.11161539 -0.8508609 3.7941277 -3.5371964 3.7103884 -5.8352246 0.6577403 -1.983824 3.2247367 -4.28412 2.3484044 -0.103933804 1.6997943 -4.6533566 -2.936663 1.051801 1.5210556 3.59833 -0.25380027 -1.3435823 -0.67411363 1.8035805 0.38615504 -1.1688362 0.42757905 1.198329 -3.5687313 -0.3030417 -0.80210316 -2.9715343 0.66062033 5.6525145 1.2907224 -1.9083593 1.7208295 -1.8341562 0.19120902 5.2728896 -2.8662064 0.4122723 -1.3726629 0.8263482 -5.109086 -0.550363 -0.30259672 0.51854837 0.8656416 3.0241709 0.8587369 3.2915654 -2.9126284 -2.488933 1.1637908 3.8612888 3.1773748 3.4731236 0.045123972 -2.1433926 -0.60961574 -1.9953532 -1.179039 -4.1541386 0.48303568 1.5253911 -0.3181027 3.6336863 -1.3409927 0.47643748 0.7984816 3.4504447 -1.4371746 6.889399 -2.2631242 3.8664415 -1.4198012 -1.136975 -5.346444 1.4577539 0.48320544 4.437418 3.3146193	Glu-Gly is a dipeptide composed of L-glutamic acid and glycine joined by a peptide linkage. It has a role as a metabolite. It is a dipeptide and a L-glutamic acid. It derives from a glycine.
70678723	-4.6286416 8.393772 3.5172482 -0.08356213 0.92301774 -27.506868 2.4726605 -0.93034035 15.336882 6.21555 1.100402 -6.8308964 -13.112386 10.000484 8.591254 -4.1861854 6.543647 -11.295403 -31.850924 15.508144 -9.628777 -19.917004 -13.403124 -6.515729 -11.133314 1.7196343 2.361978 8.8371315 -0.025977068 -6.919195 2.109263 -2.1525447 2.929471 12.739717 20.945446 1.2393732 -7.3301578 13.674245 1.6302798 -0.9261898 -13.357631 5.5584083 -1.1564367 2.4895766 -4.8461423 -1.0460258 0.2481728 7.192307 -1.807248 27.813591 8.916906 -2.6746037 14.746687 2.678096 18.353651 2.3558104 -7.291953 13.263423 -5.558458 -3.4455414 6.5838933 -9.232002 0.9404448 7.2470164 -9.864033 0.50885004 6.089456 5.754109 0.13216506 -8.912053 1.5690273 4.487614 -12.577942 5.2554393 -0.5071137 -9.824071 -23.069136 15.7244425 1.3167017 5.562036 -11.233054 -9.349116 -6.5876856 4.688364 6.6634526 -3.6635778 8.604596 3.421115 10.832094 -3.8838344 -1.845343 -0.43772507 -2.478404 5.257184 -2.2299123 -5.778652 12.976661 2.3189156 0.3581447 -3.900305 9.720567 -1.0760001 -18.06683 0.3370218 12.400056 5.1611996 -3.21494 0.0358669 2.3244214 6.139658 -13.099834 7.990907 5.4077687 -3.1154006 17.822908 -11.643814 -4.259221 7.8118534 11.781324 12.360939 12.500262 4.6982265 -14.62037 -7.244404 9.726619 -24.003454 22.145887 8.769198 -15.759038 10.526565 0.4446785 4.3211713 -15.313183 22.194214 25.580454 5.3772306 8.208146 -5.4767346 19.26826 17.617212 -11.668218 -0.7000508 4.0150447 4.426908 28.820604 -8.565247 -10.862079 20.665665 -15.631377 1.8506589 11.770247 3.314508 -9.558429 3.4598758 0.07134023 7.1310563 23.247349 11.114558 24.676813 -5.431585 -22.565248 1.9944502 -12.0920515 1.2290655 6.699483 -3.3824434 35.095303 9.204586 -15.643903 -1.1455121 12.423614 15.465786 10.583813 -1.9011126 -4.5426574 1.3676354 17.159498 17.709934 -3.9342995 -2.9718153 -13.776454 5.6183257 -12.888487 0.6542255 1.6124094 -3.4729998 3.261046 -8.996532 5.4158416 -0.77239704 9.138157 8.028919 4.9986954 9.492531 1.7142618 6.789496 4.3812623 1.3861494 2.1414516 2.388918 -0.024831891 -4.512655 9.064955 18.268997 7.098719 0.5623089 -2.934769 1.8720466 0.418229 11.580275 1.1330949 -3.6311386 -10.229802 -4.7978983 -5.7639747 10.575513 -2.0122561 -0.81452626 4.15404 -7.876059 -4.3514233 -1.3612778 -2.3149276 12.357005 -4.930268 -13.468762 -11.630029 5.943043 6.6556396 6.8225513 0.38505322 5.5736303 3.6723857 2.8381152 -3.353013 1.4326555 14.344519 -0.93873197 -19.354471 -8.269872 -4.093079 -1.7553638 -1.1825786 -2.3173883 9.432047 3.4552305 4.5314517 -9.921996 -4.1173596 -4.1064 4.0805387 5.24932 -7.6244287 7.715685 6.339096 9.970041 0.54747045 -18.599817 -7.3110404 5.424845 -8.831266 -7.7296944 3.6125596 -1.2455193 1.8378377 -6.479993 8.089738 7.7970843 12.0689945 -1.065271 1.5495515 -1.2019063 0.9657416 3.5383062 20.358473 16.088041 -2.0273287 -9.136304 10.369608 7.0304317 -1.7423618 -3.8432927 2.71799 3.11562 14.51099 -12.860214 -5.7086124 -5.4784584 17.184465 4.948791 8.168117 -9.514568 23.14406 -3.301616 4.319478 -19.123085 -3.8056765 -5.2954655 11.663763 4.9131913	Beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is an amino trisaccharide that consists of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.
6918110	3.5844803 9.319535 0.8894807 -5.7188563 -7.1505604 -15.599552 -9.497221 -5.72743 8.132285 7.7420006 12.020656 -7.9434786 -1.7331871 18.46847 5.7543936 1.5220698 17.318958 -3.4372325 -21.276836 14.146583 -2.7766836 -12.641405 -9.630903 -3.7362807 -12.800184 -2.775554 -0.5799458 21.103714 -0.98448193 -9.004755 5.486116 -3.5312204 -1.9880036 13.134603 14.619931 -1.5511291 -3.3213873 13.843942 -3.3148346 -3.4937692 -8.58005 13.972111 8.472347 -10.001424 0.89226615 -11.922608 2.265866 -3.3678951 -1.4644364 10.517054 14.3013935 -11.924402 7.8392878 1.3713882 7.8608265 6.369954 -7.581194 5.273235 -10.125959 -3.1945927 7.6391325 -9.481054 -6.529605 24.041843 -4.3583198 -5.597101 4.4219475 2.156571 5.711663 -1.3322107 -9.800967 3.0315516 -11.168816 5.7225394 3.630758 -3.4099207 -15.726413 17.075146 6.0429406 15.378147 -6.911576 -4.6517363 -2.8889184 10.08626 -0.30673915 -10.669582 4.4304748 -4.091629 22.398888 -5.5393324 0.08583219 0.8789872 -0.9612109 4.3781996 -3.9566653 6.099212 6.5936947 2.693083 -2.2748566 -6.520597 4.361437 -10.350903 -14.029863 -0.7979015 8.600178 8.842456 -0.45381033 -22.099262 -7.050374 16.45494 -7.2273235 1.3195324 -0.22248906 -2.1839368 20.164146 -7.555741 2.610057 5.987987 9.174997 5.528046 3.8989394 2.925234 -7.817681 -0.9273522 14.631001 -24.803675 18.476318 8.04976 -5.3915076 14.535195 5.4435525 3.9227257 -19.57948 16.372622 19.857374 8.028341 4.7957335 2.9878445 15.779902 15.86679 -8.4933815 1.0015099 -5.1941667 -3.0018902 12.769208 -15.08101 -9.801042 11.6407995 -8.823726 2.6671696 2.3517303 3.8628092 -14.109933 4.5682235 3.4042976 6.138793 11.71441 8.843004 17.072409 -8.745296 -19.191288 -1.5149761 -9.254358 -3.6731675 -3.4158072 -5.6021748 28.446259 13.156144 -23.674164 -1.5207899 11.181562 12.523043 7.5382113 5.488022 -3.8058572 -5.115107 9.168777 16.03894 -7.5019493 -0.8057423 -2.8808103 5.245502 -13.218649 -1.379918 5.249411 -3.7323775 -8.960435 4.7120843 2.2324479 3.0404522 9.4081955 2.9093847 4.1650953 -3.328157 7.050072 -0.23342264 11.482766 -2.3164868 4.3927994 7.0205574 2.4516945 0.015808538 4.0897465 13.274006 9.57741 4.4952555 7.7788625 4.5790358 8.116442 13.642397 -2.5834603 -4.1712575 -6.393256 -10.377323 -0.18618542 6.660103 -2.757988 1.843332 5.2049623 1.2297263 5.314159 -10.605276 -6.490408 5.024246 -8.0658045 -8.80795 -2.3957744 3.734511 5.636194 5.257774 8.6238985 9.176037 0.30670866 -3.8241696 -0.8772888 7.846399 3.150721 0.40349558 -10.996516 -7.0739803 -4.244606 2.0212715 -4.2004933 3.0287309 -3.7819777 -6.358664 1.3063176 2.083865 -4.789944 -6.6887207 0.9038504 1.2940364 -1.2668481 -0.97505176 0.3550141 8.258446 -1.9549305 -8.773794 2.3023257 3.4217234 -9.3309965 -1.1608751 -5.6926103 -0.69972104 -2.7302794 -6.5084414 -3.8188226 1.1242393 4.4394846 -2.7501519 2.8405924 -7.727882 -0.9449023 10.762556 16.941675 -1.9564238 -1.1594663 -1.5068402 -0.16605946 -0.78712314 -12.762947 -8.641681 -9.885763 8.36615 3.2333105 -8.554565 -1.8387485 -4.3945956 7.457709 0.34182298 6.2553363 -3.9804528 25.475866 -2.384527 -0.31404078 -18.894003 -0.7088332 -4.2015214 5.6031613 14.5521145	Yunaconitine is a diterpene alkaloid with formula C35H49NO11 that is isolated from several Aconitum species. It has a role as a plant metabolite, a phytotoxin, an antifeedant, a human urinary metabolite and a xenobiotic. It is an acetate ester, an aromatic ether, a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a secondary alcohol and a tertiary alcohol. It derives from a hydride of an aconitane.
91856535	-1.406439 6.5780544 3.0662792 0.8192439 0.88535476 -16.836979 0.68560517 -0.8640084 9.68641 3.6846526 -1.2814039 -5.341869 -8.367104 6.377465 3.5904386 -1.7414238 4.1346097 -6.629082 -20.48253 9.354977 -4.564889 -11.791571 -8.847438 -4.035069 -7.491437 2.9537807 0.73828053 4.3874865 1.1033658 -4.15242 1.7907692 -0.82336265 3.1624928 7.580357 14.497745 -0.92971903 -5.625001 7.7856617 1.4262242 0.0060036927 -10.04829 2.5295677 -1.3931307 1.5661949 -2.6168177 0.49476045 -1.1306524 5.7219725 -1.2548302 16.730602 4.756558 -2.5683837 7.704382 0.28981578 11.26871 0.84220994 -3.7109783 7.41171 -3.319368 -2.4026606 2.9010944 -6.018185 0.7985789 4.84282 -4.5725975 -1.0295297 2.8523722 4.661938 -2.1351492 -6.3636045 1.0677308 4.907593 -7.169506 3.0779486 0.87322134 -5.711843 -12.191776 9.667681 -1.005465 1.7517278 -6.244868 -6.0653577 -4.2745905 2.276961 3.7972064 -1.2823061 7.8659606 2.1123192 6.243899 -3.2038372 -0.4471826 -1.0669105 -0.9911325 1.8966739 -1.1822643 -4.3546443 6.397234 2.7020628 -0.25845882 -2.5036273 8.134495 -0.18379502 -11.03652 0.27268082 8.756827 3.2673457 0.48268998 2.8350585 1.6106799 2.8055575 -5.5081406 5.139045 4.2502613 -2.359506 12.694874 -8.299286 -3.2579122 3.440507 8.354016 6.752806 7.718321 2.0893028 -11.174596 -2.6346512 4.0940742 -15.089391 12.565531 5.939308 -10.534168 5.978247 0.34091824 3.0262973 -8.503036 12.409694 18.067318 3.3424742 5.2299566 -2.3780944 11.228934 10.329226 -6.6414022 0.3655065 4.0980015 3.1282954 17.962612 -4.0929527 -7.4107075 13.329052 -10.467631 2.4467597 8.366286 3.19729 -6.937038 2.5910845 -0.87420344 5.8574696 15.59785 7.733799 14.9887905 -3.707553 -13.500018 0.6130928 -6.708648 -0.37364444 4.6634293 -2.2109537 23.452599 5.4051895 -7.125088 -0.5302553 6.052367 8.613739 6.7782164 -2.9712586 -2.3383777 1.327439 9.560843 8.825911 -1.840748 -1.1097045 -9.530089 1.829078 -8.056552 -1.2109748 1.5611023 -3.228001 4.124458 -8.216758 3.4904253 -1.4641206 5.278192 4.3050666 1.5135844 5.860103 -0.15262622 7.2170234 0.9045837 0.93906945 1.5770408 1.4230639 1.1325617 -1.5368676 4.864187 9.913475 5.194504 -0.9484787 -2.720813 0.5261398 -0.13010278 6.588747 1.8226907 -1.02113 -6.54261 -2.8925056 -4.440403 6.8482223 -1.1713905 0.8410278 3.9622192 -6.1464834 -2.2544956 -2.8298733 0.45390695 8.547154 -3.4195719 -9.016823 -8.7186575 0.5168206 4.1393304 3.221163 0.37838846 2.2324727 2.8924344 2.8921354 -2.760004 0.84006906 9.620358 -0.4163627 -10.357473 -4.5991726 -3.873172 -2.5993583 -1.2179872 -0.3515103 6.624129 2.2418396 0.9080765 -5.717622 -1.5576706 -1.675389 2.5616956 2.5101314 -6.0745716 5.540906 6.523784 7.5198827 -0.19897553 -12.875988 -5.434416 3.3213782 -6.6412272 -4.9193325 2.235384 -0.581104 2.0615835 -4.0671816 6.852482 4.228046 7.387271 -0.6072234 0.65196943 1.1685351 0.20289667 -0.4125163 12.467264 12.157782 -0.14440545 -5.8176336 5.442737 5.3700933 1.8833995 -3.8131292 1.581582 -0.37786275 7.802285 -7.896847 -5.095349 -3.213075 9.607794 3.2254753 2.9707263 -5.3165007 14.06937 -0.7107645 3.6217937 -11.568207 -0.94505596 -2.7036493 5.92557 3.1342978	Beta-D-Galp-(1->3)-beta-D-GlcpN is an amino disaccharide that is that is the 3-O-beta-D-galactopyranoside of 2-amino-2-deoxy-beta-D-galactopyranose. It is a beta-D-galactoside and an amino disaccharide.
10787968	-0.24467137 4.2662835 0.97674 -6.6924653 4.847088 -6.65271 -4.5340886 7.083334 -6.4249053 3.3862226 5.779427 -9.226119 3.8047118 0.92229474 2.1697636 -4.462263 0.9450311 5.787615 -11.59673 2.3074763 -7.3544173 -6.2792034 0.38733304 -15.28608 -0.6454259 6.962816 1.6002574 9.563304 -7.4800763 -5.974736 -1.3648348 -5.2977366 1.7845097 6.1038356 4.254773 6.8493805 -2.9016802 13.955917 -2.6159143 7.3749657 -2.9026706 -7.4782333 0.6230755 -3.8964336 -8.477579 -1.5131918 1.9287722 1.6858468 -0.4678807 8.056697 7.501789 3.9465632 6.4761844 6.262409 2.2901392 -7.195396 -0.32804012 -4.4865994 -0.92622733 -3.1359024 -4.2239122 -7.506008 1.3512999 9.006792 4.543932 0.6355799 -2.535885 -0.93569064 1.4754065 -0.1770807 -0.028653573 -0.010120985 -3.9831128 4.745987 -2.5987322 -1.2399302 -3.2190325 6.5434 4.402557 5.6341105 -4.0905275 -3.218052 -0.003114894 5.9049067 0.82356364 0.051790334 3.8628657 1.0144922 12.250981 -5.6543374 1.4516954 4.94359 3.526145 0.39347124 1.651984 -0.804742 0.9725042 -0.14773259 -0.7958689 6.043804 2.411036 2.4251912 -7.561664 -1.7840664 -3.2321837 4.168103 3.3010192 -2.4760437 3.1446142 8.620504 -4.9466853 1.341666 -8.521819 -1.3552164 5.4749947 -4.3803535 3.1148415 2.8794682 4.5561447 12.455168 10.601178 2.0577915 -9.37297 -1.1857208 7.4970675 -14.510684 7.2570057 10.419037 2.3478355 7.867764 13.733099 -6.2795672 -7.2888393 4.030994 10.101874 -0.097719245 1.9162632 -1.5352645 13.076996 4.6086493 -7.653807 0.6665946 0.57981044 7.40841 13.683583 -15.40331 -4.4408307 8.402235 -11.306337 3.8190455 7.4439707 -1.1772169 -11.87058 3.277862 -6.583618 2.550643 8.816136 7.7997055 12.164397 -5.9456644 -8.651891 2.1820693 -6.0860424 -9.480329 10.390235 -2.5261617 7.8334236 9.280156 -5.100219 3.4593585 0.6658014 6.673655 1.978226 -0.40504098 0.21639216 -2.735702 11.704495 4.3689427 -12.868827 -11.367516 7.777498 -0.32587475 -6.090689 0.43005237 10.177652 2.6124258 -5.4828796 2.5065348 2.6996017 7.8700647 7.7024064 9.57902 -3.4332917 -0.7677324 -5.179474 1.2272049 2.981027 5.080953 2.9933414 -1.0876956 -4.6893377 -8.21743 5.2445245 3.6214645 -1.1870171 -6.3060274 1.2422371 0.44162065 3.6164799 3.1339474 -4.364982 4.386465 5.636339 -8.213941 4.472839 -0.31152105 -8.791196 0.20842344 4.895442 -4.943238 -1.514247 1.8720751 -7.698822 1.9580289 -18.510046 2.1522508 -1.1318345 -1.1869843 -3.9161808 2.7149167 -0.4799398 4.724717 -4.2496066 -5.7916503 -1.1013609 1.0359979 8.6047945 1.2260743 -0.8175998 1.6561399 1.7540857 -5.233144 0.6974926 -2.409245 3.2450962 0.46554622 4.538621 -2.0633154 -4.394953 8.339279 7.094885 2.2743468 -0.10319133 1.530201 -3.7621045 -2.9587905 7.595924 -9.989319 -4.4945655 -7.8785634 1.3027114 -7.350455 -4.980426 -1.4899065 0.048759297 -0.4814132 1.2237632 -4.048893 7.3364377 -1.08154 -3.2848694 -3.4786487 2.1370506 8.48024 6.095664 4.700553 -1.1164578 -0.8477465 5.3231726 -4.9482846 -7.275787 -5.506633 -5.7664323 1.0725372 9.68597 -0.18614726 3.9345484 0.039000064 8.825696 2.7423673 9.233986 2.8265228 7.9266315 -0.48010394 3.6808035 -7.4166026 6.5398164 -0.7002874 5.322738 6.2246165	N-palmitoylserotonin is an N-acylserotonin obtained by formal condensation of the carboxy group of hexadecanoic acid with the primary amino group of serotonin. It derives from a hexadecanoic acid.
57339213	4.067262 8.027091 3.6512587 -7.4082174 1.5331872 -9.146198 -4.041588 7.4516153 -4.838073 4.253324 9.33965 -10.836757 -1.0656626 -1.1511462 -1.979692 -4.531406 -4.1361904 4.2870684 -11.740091 0.9253067 -10.517497 -6.797571 -3.2109325 -12.845247 -4.8794737 9.201136 0.669317 7.810773 -6.233859 -7.531952 0.78589964 -6.466553 -2.0479867 6.671332 9.163497 6.6123304 -4.5838623 13.724783 -4.1600733 6.232027 -5.4276433 -9.863584 -2.1907146 -3.757721 -9.99562 2.2088516 -0.44015303 3.3057184 -2.199568 6.278685 11.047412 2.4556706 7.1022606 5.6980653 6.9146423 -7.3392506 3.2601569 -1.1610434 -2.6620367 -4.0956874 -0.7126627 -12.264827 3.8232265 13.2027645 6.0708737 0.8181938 1.0836148 -2.1508389 2.7263494 -2.2418237 -0.17979187 0.57936347 -6.1769924 5.2831764 -3.4035056 1.385412 -3.7069242 5.5101705 1.324519 2.7796118 -6.8395057 -4.0862193 0.6533248 5.6046124 1.8531302 -2.935312 8.418807 5.357298 12.91576 -3.2418163 1.7276977 4.034074 4.9574428 -2.8387182 -0.7133461 2.5452359 3.450739 0.20463683 4.8219914 7.1089063 7.7701526 6.431327 -6.18983 -2.6817713 -8.274607 1.5458803 0.57500935 2.9773948 4.0815196 8.8027 -6.2875257 1.5082655 -7.953694 -0.675387 5.8236003 -0.60458404 -3.0841713 2.007771 8.457309 8.713264 13.424173 4.495618 -13.11191 0.16531678 3.918918 -14.008103 9.010052 13.610834 0.688105 5.8347073 11.4292755 -4.166228 -5.802529 4.9567976 8.636729 -2.7854154 6.13017 1.569534 15.33522 -1.4641466 -6.077478 0.08245111 0.71228004 7.0357356 13.11807 -15.369426 -2.4485698 12.65216 -7.4171443 2.153198 4.3762484 1.5678585 -10.545725 1.3760694 -2.843728 4.6791005 7.504041 12.273597 14.133638 -0.38985687 -9.076614 3.2751012 -7.164654 -8.336078 7.8254957 -0.3224804 8.067257 6.6167073 -6.5978475 8.103469 4.6063385 11.872621 -0.13225837 -2.3698215 -3.8103843 -1.3440242 16.224356 7.1097302 -8.460615 -15.277946 -0.35791317 2.288913 -6.2447934 0.9912155 6.547381 3.0415192 -0.19776371 0.040375017 7.62763 9.451637 2.6109786 15.175124 -3.0003452 -1.2222788 -2.4628499 2.2882428 0.99417317 5.967931 2.435777 0.700953 -8.290627 -0.1882005 5.4869514 4.8331904 4.522087 -5.4771113 -0.12229824 0.8151953 2.5152378 2.4662812 -1.9151715 -2.5553844 3.1831377 -6.5211077 -2.5420876 0.17869374 -6.264992 0.6039257 11.270664 -3.7978466 -4.5066986 3.7154677 -3.6694329 4.9553375 -17.488981 -0.8036795 -5.588891 -0.24370533 -8.033136 8.624087 -1.2936802 4.4571843 -5.2478604 -2.9614823 3.424665 -3.0603569 11.761038 -0.6809012 -4.1385684 0.45072597 0.43219766 -2.8556018 3.6713347 -4.7446465 8.0154915 3.852763 -0.23526359 -1.9421968 -3.3838491 7.4627414 6.4320083 -0.3213457 0.40046674 4.047653 1.4996161 -2.300067 4.7173724 -9.697997 -5.9086657 -2.0130754 3.2642748 -4.3260503 0.66747737 -4.962895 7.0592136 0.0032687336 1.5590353 -6.2111406 9.671987 -4.2486897 -3.3405511 -2.6340246 0.4522265 -0.8433588 6.0244 12.040053 -2.7415 -7.7561846 6.336863 -2.4805796 -1.7900568 -2.929668 -5.1591835 -1.6578146 11.839696 1.7160854 0.005479306 -0.573249 7.1060433 5.382575 9.671702 3.092112 7.4285555 -4.696836 2.942844 -8.807516 1.1658556 1.4441569 5.731962 6.5176325	C20 phytosphingosine 1-phosphate(1-) is an anionic C20 phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of C20 phytosphingosine 1-phosphate; major species at pH 7.3. It derives from a C20 phytosphingosine(1+). It is a conjugate acid of a C20 phytosphingosine 1-phosphate.
52921638	-5.5824594 11.302858 6.876 -1.468416 0.9938554 -33.524597 4.1485705 -0.7764474 20.022263 8.05188 -0.2998422 -8.558341 -15.70232 9.421262 8.47485 -5.1053863 8.930359 -15.493696 -39.285656 18.958757 -9.641369 -25.689028 -19.353603 -8.825173 -14.230656 3.3553843 5.2999883 10.438486 2.4430616 -10.458373 4.3680916 -3.697903 5.274326 15.001357 27.740099 0.75213385 -9.148841 17.307112 4.8090363 0.6090658 -18.022678 7.2710185 -3.038358 1.9864678 -5.4703403 0.18139541 -1.5751383 12.802233 -2.2049978 35.624523 12.421993 -5.3747582 17.453066 3.522725 25.891668 -0.2509977 -6.4407077 17.051897 -6.27687 -4.5341997 8.04554 -12.289748 2.598521 8.941622 -11.062257 0.41410387 8.243874 6.639098 -1.4093617 -12.363651 1.633956 8.024542 -18.180874 6.7722063 -0.5045198 -11.498264 -29.15113 18.289906 -0.99054044 3.7315986 -16.33878 -12.551798 -9.903565 5.1683354 9.926214 -4.307495 15.436529 4.798204 14.097845 -5.2771587 -2.1499417 0.13006659 -0.63939834 7.1121235 -3.4178405 -8.127689 14.911154 5.002613 -0.39479405 -6.181138 16.644958 -1.1919348 -23.697798 -1.2209198 14.852802 6.436999 -2.9933157 2.658229 3.1660786 9.153074 -12.943953 10.378623 6.0688334 -3.3895628 24.514051 -16.500702 -7.1835456 9.561254 17.036816 14.318565 15.520209 5.8688073 -19.216436 -6.223797 12.008951 -32.33938 27.827345 14.070245 -20.547468 14.13608 0.34318715 8.332393 -21.964573 28.927496 35.41443 7.169257 8.213332 -6.016853 28.079302 23.212618 -13.9551935 -0.53952885 6.4842257 8.382827 37.60198 -14.115624 -13.037454 27.972681 -21.658733 3.5279906 14.354605 7.09743 -16.834854 7.286539 0.79277194 8.97216 31.403217 17.389204 34.156876 -7.319839 -31.80801 1.1826895 -15.699884 -1.4741195 10.22977 -4.8446927 46.864586 13.329989 -19.542261 0.124386445 13.283197 19.024502 14.645462 -3.732779 -5.6909056 0.36957902 23.494816 22.794676 -5.696312 -4.099269 -17.709307 3.8477545 -16.553732 0.9227355 1.8388081 -5.9885798 4.705221 -13.563893 6.364881 -1.2320083 11.806095 8.893986 4.4298124 11.249692 1.119205 12.636514 3.4893987 1.9937309 3.8572776 4.2139163 1.1003789 -3.1070077 9.168274 22.917881 8.574263 -1.8503276 -3.0833635 1.1733558 -0.5667803 13.520244 3.4052477 -4.3624926 -12.32272 -6.4773374 -8.497205 14.45483 -4.521648 0.054447606 8.693612 -9.870747 -3.662304 -0.35668966 -2.1811614 16.729517 -7.3579354 -15.829239 -16.130913 6.1849422 6.8406796 9.225091 -0.38253707 4.2336564 3.7068605 2.378965 -3.7902424 2.678355 17.545013 -1.6810175 -23.816969 -10.445312 -4.9159994 -1.5343356 -0.5519298 -4.980138 13.908827 4.0464816 2.8941498 -11.730458 -5.084563 -3.0555186 6.262227 5.8323417 -10.82342 9.414153 10.556961 13.557177 0.4701609 -24.60751 -10.691962 6.051755 -11.385061 -11.841109 4.2964354 -2.4810395 3.3238933 -6.974317 11.876934 10.357904 17.883583 -4.3579626 1.9824741 1.0311776 2.6315718 2.345749 25.799124 23.696533 -3.1157014 -11.488999 12.714475 11.489837 -0.07719922 -4.0228615 4.489127 0.6425847 17.108912 -15.597914 -9.610059 -5.986718 20.759493 5.850939 10.004804 -10.626758 29.53735 -2.9179144 7.5168347 -26.384369 -4.419102 -5.9235044 14.763871 6.8863115	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine in a linear sequence, joined by beta-(1->4)-, beta-(1->3)-, and beta-(1->4)-linkages, respectively.
2762682	2.6096923 9.43516 -2.6323657 -5.417691 0.0039927065 -10.13545 -11.390442 6.675317 -6.2461376 7.924167 14.868557 -11.877925 0.12525734 12.6587715 10.659668 -8.137164 4.668039 0.22594222 -15.057996 5.0730205 -8.258374 -6.38708 -0.21690315 -6.742104 -0.27086455 -0.86933345 -5.52344 8.017992 -2.4870281 -13.816667 -1.7115065 -1.2202283 0.7533395 6.051078 3.6406868 6.630453 -1.3229144 8.863481 1.1732051 0.83050823 -5.191001 -0.0077809393 1.8557545 -10.336304 2.356526 2.7793844 13.46774 -8.697001 -2.6008584 2.3426962 13.58317 -4.784849 9.374701 8.595196 0.56594115 1.3872497 -3.8897035 -8.222807 -8.81616 1.4639791 0.95195806 -4.2439027 -3.5351334 3.6694055 -3.1580157 3.7070973 3.2491386 1.3653073 -4.296678 3.1509666 1.7058016 -4.5278807 -5.938717 0.84248656 -4.4637623 -4.764308 -7.3209877 9.570479 15.234707 10.358356 2.7744982 -5.800755 -2.3851137 2.3745139 1.0108296 -1.1563683 1.504397 1.08582 9.747568 -1.2815019 -1.5934777 -5.9571285 -3.6859124 -1.843917 0.7413853 2.913231 3.037262 -0.50910646 -3.570554 1.0201426 -4.6848207 -10.920233 -6.2620687 -1.5036582 1.0583459 3.2812467 0.39850116 -7.9755316 3.7894626 1.0267271 -10.20167 -1.9214202 -7.3994904 -3.531155 9.957153 -0.16138116 0.75662047 0.20462964 1.3141248 10.684847 11.289261 -3.752287 -5.857235 -2.7089953 12.891702 -12.728221 8.542258 9.59079 0.19633648 3.775796 7.0038524 -2.233288 -13.221435 3.3984694 9.632508 9.410213 0.0049898922 -9.583765 4.0611024 7.7702017 -6.419884 -1.0207312 -2.8960655 3.6595378 13.925445 -8.150737 -0.5414676 3.121193 -7.7678146 0.6302725 12.000669 -9.781758 -19.4045 3.4540975 -3.0261128 -3.2652926 3.5225172 -0.7991427 2.4343433 -9.062622 -1.4159803 0.91498876 -8.601091 -1.5457845 11.483705 -5.6567764 15.222081 11.341768 -6.56187 -1.678493 5.414408 3.2026072 7.621534 2.2189758 6.2488465 -4.9443293 11.4788475 3.8278875 -7.400328 1.9899528 8.9831 0.13423404 -11.411917 -6.14973 2.7671046 -0.52284515 -16.025244 11.069328 -1.8011035 0.50038373 10.604656 1.8728353 -1.3426888 0.856495 -8.96917 -7.6583695 7.1631913 -1.405671 -2.2500515 1.4678544 1.1138153 -13.699172 2.408264 5.901621 -0.37798122 0.93768525 2.7983763 -2.3017254 8.930984 4.906356 -6.549209 13.464506 4.6263175 2.5192523 9.916799 0.6827849 -0.39140466 5.71964 -1.5633783 -2.9103105 2.465402 -13.065424 -11.452569 -5.336183 -9.388981 -1.7338228 13.712142 -6.7901363 6.5672092 -8.104003 7.1420445 15.575676 4.2848306 -4.084949 -1.1751217 2.2312477 -3.8282845 -0.0042004175 3.0349038 -3.1851892 2.9408715 -8.395071 -7.4141355 2.0825279 -3.3275054 -4.163737 10.651285 3.8797345 -8.809526 3.4866657 3.3382683 8.10045 9.448178 -1.1492391 -5.4241076 -2.0107095 6.336433 -3.4490266 2.4010046 -15.280497 5.187939 -3.6886137 -7.9977994 6.0081873 -7.7586117 0.41979694 -2.9510896 1.3691417 5.4560204 10.8429165 4.7467575 -3.0138543 6.706758 18.1539 17.326426 -7.4620776 6.6474996 8.694498 1.4866158 -4.1080174 -12.81841 -10.87348 -6.3535447 12.486016 7.0068474 -3.6095045 8.7511015 -4.907998 7.9776464 2.9756389 8.301704 4.931447 9.6895 -6.1632657 5.9614587 -7.9759493 1.6024133 4.670011 5.7230787 4.907439	Tetramethylrhodamine ethyl ester perchlorate is an organic perchlorate salt that has tetramethylrhodamine ethyl ester(1+) as the cation. It is used as a cell-permeant, cationic, red-orange fluorescent dye that is readily sequestered by active mitochondria. It has a role as a fluorochrome and a reagent. It is a xanthene dye and an organic perchlorate salt. It contains a tetramethylrhodamine ethyl ester(1+).
52928817	4.8382044 10.360297 3.331503 -10.163146 3.3748293 -10.253698 -3.9952903 10.327399 -6.4631643 5.523587 10.461862 -12.304638 2.005699 -4.8137164 -3.2664602 -6.499986 -0.8515626 9.176953 -16.280458 0.7297698 -9.508022 -6.091353 -0.69038683 -18.600996 -5.5289125 10.273344 -0.15984283 12.989524 -9.793749 -8.960568 1.2255206 -7.070102 -1.9440266 9.17627 11.47124 8.634041 -6.9543686 21.98949 -2.6132495 9.883479 -5.8897314 -11.138397 -2.3335042 -6.6695566 -17.28504 -0.677876 -2.7994843 5.391408 -1.5147138 9.758204 13.274319 5.657372 8.811305 9.199662 9.641182 -11.282102 2.5239277 -3.0578785 -1.8889532 -5.67192 -2.8722134 -17.365467 3.5228019 21.232273 8.159366 1.9931175 -0.51712656 -2.821197 8.461318 -0.9681194 -1.0327814 -0.6496327 -10.121267 10.537108 -3.2225773 0.78636396 -4.5415025 10.217578 1.9886128 3.6666374 -9.840467 -3.7344437 -0.46413565 9.765232 2.7469552 -0.2679305 8.089693 6.747635 19.758017 -10.301859 3.6185095 9.23916 9.039384 -1.5840641 -0.05306539 -1.2628082 7.000109 -2.1214182 10.74626 10.503422 10.282035 8.050497 -9.000017 -1.8079257 -15.400136 6.0883245 3.8057053 0.40479648 5.3001423 15.9306755 -7.4273057 6.6050644 -12.542793 -1.7802333 3.2079358 0.11337807 -3.2148037 4.8499856 9.926235 12.881645 18.29694 5.3239303 -14.226712 -1.5708956 6.7345786 -22.870045 13.626728 18.003923 3.4046938 11.87996 17.985783 -8.948301 -8.169806 9.436934 14.272203 -3.1019177 8.681262 5.58775 22.260157 1.663893 -10.153682 1.3106195 -1.2541605 7.578529 19.414906 -24.695467 -7.531554 19.175879 -13.902224 3.8747323 7.5212636 1.3103213 -12.630495 3.514131 -8.690387 7.2505713 12.247063 18.728733 25.132275 -2.8626447 -17.262018 3.0046024 -11.853391 -11.64573 11.508963 -0.18040724 13.42482 14.171424 -10.172185 11.082417 9.200914 15.082475 -1.222167 1.318634 -4.8244247 -2.0633469 23.723469 8.68455 -17.278326 -19.298243 1.8207393 1.6973852 -8.271025 2.6433177 12.008882 7.3195314 -1.904187 1.3922095 7.96671 12.467726 4.1990137 21.606594 -2.165986 -1.5686119 -1.45925 1.7877395 3.7213004 10.837514 5.183985 2.2187812 -13.714257 -2.7064738 7.425695 7.627907 3.8141973 -9.6412325 1.7099798 1.7985572 0.93563527 4.874542 -6.7771587 -2.1130326 7.5599613 -13.709893 -0.14741863 -0.044305697 -11.236297 -1.6096826 17.307741 -4.418953 -7.0411396 8.449838 -9.220498 9.192246 -28.145975 2.208361 -8.456129 2.02671 -10.809212 9.871393 1.7839115 5.125415 -9.90353 -8.36711 1.052161 1.587119 20.13733 -0.4244916 -7.881733 1.0384039 -0.7070081 -3.3754654 5.416224 -4.568652 6.746121 3.6181822 3.241987 -4.217918 -4.5750704 10.683232 9.457434 -1.7545856 -2.5729265 1.0206211 2.6930478 -3.309098 8.578268 -13.835698 -9.944315 -5.4906883 2.833055 -9.3995 0.14593676 -7.368071 11.057698 -1.6966274 0.6562006 -10.417701 11.217569 -6.7561564 -7.778682 -4.7178206 4.7541804 1.7304677 4.220099 19.550634 -7.6728454 -11.146444 11.1014385 -5.2683296 -5.774266 -3.4468281 -6.520875 -3.7702413 13.656886 4.7880816 4.3195333 -4.24002 9.673737 6.685241 14.234604 2.2749872 10.833735 -1.6512327 6.6279187 -12.377753 6.619429 -0.21445568 7.704265 10.056738	1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and lauroyl respectively. It is a 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate and a dodecanoate ester. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate(2-).
91666330	2.2516983 9.649941 -3.4319856 -3.9041336 -4.9817123 -9.968465 -8.391447 -0.047349058 0.69764376 9.040359 8.653131 -6.629925 -0.2938279 14.821703 4.5831137 -1.0435455 13.103857 -3.0931153 -16.435228 8.17499 -4.4403 -12.59044 -6.4544177 -3.2559974 -6.6842256 -0.19066986 1.7624438 14.869028 0.5219099 -8.614627 0.3075233 -2.7784176 -1.0169243 6.150493 11.871076 1.1352351 1.1372358 6.705468 -4.0965085 -0.23678327 -6.7272787 5.160635 9.924995 -6.6872644 -2.1962194 -5.755436 2.5691247 -2.4689496 -2.5438259 7.2744193 11.568084 -4.4296274 5.222722 0.49709725 3.0422418 5.0650163 -5.6740527 3.887033 -3.3855827 1.0508597 4.790198 -2.5542881 -4.546119 10.392016 -3.9699838 2.139756 2.9917088 6.585938 1.2796497 -5.0201254 -1.5191565 4.84954 -9.430133 -0.99405855 1.6010785 -5.482919 -8.711351 12.083246 7.4876494 11.239475 -2.726391 -2.7782907 0.9159109 7.137604 -0.100057304 -5.539634 3.2777267 -6.551819 13.2529545 -5.1765223 0.8919216 -2.582783 -1.2875327 2.9669878 -3.8983495 2.6164224 2.3509626 3.0363076 -8.970642 -3.3029797 4.2616 -10.32598 -10.57532 -0.4277503 7.890483 4.5292974 -2.5753405 -9.474854 -1.7163913 4.73423 -6.162828 -0.013948739 -1.6323218 -4.333604 10.914871 -7.078391 2.1138332 1.7453837 5.7565966 8.944055 3.743878 -0.38505608 -5.309504 -3.8301423 10.768187 -15.580017 11.352026 4.9528236 -4.1697507 7.2992964 5.668494 1.1613543 -14.1163435 4.6198874 14.671477 5.7613015 2.9910848 -2.6004667 9.429213 12.388233 -4.5642214 0.49965745 -1.2037215 3.5500815 10.552584 -9.340796 -6.8774824 6.3773694 -8.931502 -0.56259114 2.7276607 -4.204684 -15.797612 5.024965 3.4328008 -2.4454331 6.973482 3.7918181 7.1446643 -9.564495 -6.1743355 3.7707999 -4.448089 -3.439839 -2.1203318 -0.7357622 15.349637 6.3455033 -9.691831 -5.2117486 0.57411796 7.3622646 5.1156163 1.9485123 -1.3504934 -5.7244234 4.4410233 6.138618 -3.5908375 2.684003 1.347155 2.8584688 -10.899352 -3.278321 3.6670544 -3.9329386 -11.914001 3.0938268 0.9242187 0.49585432 10.750473 4.2371984 3.0099795 -3.1087172 1.1902962 0.6644785 10.693456 -1.2625881 2.593118 4.095856 2.2775686 -6.648976 4.3081026 9.177802 3.0204086 1.0398937 4.5425553 -4.3245187 7.8573704 5.7061524 1.275636 5.2277207 -0.9191939 -6.02753 3.1725965 2.170774 -1.612242 -1.2372236 1.4740098 -2.4966395 3.3969803 -6.044672 -6.772094 1.9758888 -6.6460323 -4.954494 -1.2675037 0.5396236 1.6044172 1.8992794 4.2862864 7.569063 6.2948685 -3.9916992 -1.9925609 0.44458294 1.6586187 -2.1208441 -5.0287795 -8.992962 -5.147452 -2.7404466 -5.219087 1.2641858 -2.754784 -3.0959713 -0.44803563 2.243386 -4.609776 -4.221844 3.1245277 6.602419 -3.2607002 2.912265 0.6251972 5.3086243 6.5179734 -5.1335955 1.040362 -1.1164992 -7.2742143 -1.5037681 -8.37436 -2.231078 -8.807132 -2.544959 2.7681642 0.69545734 2.5744045 -0.33853924 0.51843727 -3.9923005 -2.0938838 9.875001 6.3847613 -2.3222432 1.0988549 7.2110577 0.9258109 -3.6516607 -13.842573 -5.525085 -2.917604 6.6200876 1.4908582 -6.876555 -5.232161 -1.6807332 8.323729 4.8964305 -0.0634871 -1.9244757 14.059827 1.5729389 -1.7122414 -12.507482 4.95429 -2.8542473 0.85189474 8.630026	(+)-(12E,2S,3S,4R,5R,9S,11S,15R)-15-cinnamoyloxy-lathyra-6(17),12-diene-3,5-diol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a cinnamate ester and a lathyrane diterpenoid.
91846553	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	Alpha-D-Glcp-(1->3)-alpha-D-GalpNAc is an amino disaccharide consisting of alpha-D-glucopyranose and 2-acetamido-2-deoxyalpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-alpha-D-galactosamine and an alpha-D-glucose.
70678922	-10.561455 26.904596 4.151279 -26.084146 -7.621925 -66.11099 2.1110115 12.893642 25.433231 35.817013 20.4518 -24.701014 -9.794364 18.283813 24.460762 -27.147507 28.064384 -26.890652 -97.93091 20.548912 -18.264374 -63.012203 -47.90614 -38.606873 -34.464348 1.5350151 19.322144 61.63687 -9.88932 -38.358486 4.643737 -8.882409 14.72917 33.678295 71.976814 15.834759 -15.904486 46.33198 9.613974 1.1486514 -14.883282 9.812763 -6.346777 -18.058723 -34.057617 6.346681 -2.0692706 27.274912 -7.116942 74.63312 44.97172 -20.332521 54.098434 33.236305 64.90628 -11.48948 -18.515488 25.56589 -16.682898 -27.44022 29.52422 -36.765724 11.935648 45.25045 -33.764183 14.442338 26.028673 0.10312098 24.009953 -19.258299 15.546609 25.03045 -73.170204 18.510984 -12.159266 -17.36486 -76.226265 37.667183 12.21381 -2.6074336 -53.548462 -22.278011 -27.179012 22.033983 25.009066 -12.011695 30.504337 3.1578665 46.785023 -15.320947 -10.746041 13.272152 25.222576 22.395851 -12.85218 -12.701382 45.503803 4.736926 12.69014 -15.116488 43.075394 -2.763529 -61.814793 -14.988742 9.836496 20.236675 -12.30847 -6.8591743 19.9145 37.843307 -37.410034 22.858044 -24.262575 -6.2635574 37.01396 -38.30484 -22.720062 28.593771 44.36642 55.51273 49.393337 15.838825 -12.795639 0.24659339 32.004364 -97.999695 80.14185 50.774323 -40.17987 51.62827 18.848986 12.255593 -71.09978 74.46327 86.28746 4.0397468 10.913243 -2.367259 103.31367 66.90757 -39.912354 -3.8710306 3.0203063 36.717396 83.759 -90.35517 -27.090601 65.874695 -76.08618 10.012717 8.926151 12.874178 -71.32182 32.40827 13.083881 7.945415 72.84609 65.60436 105.65478 -30.275043 -97.50783 10.58702 -42.403954 -25.09431 27.302185 -13.437634 86.81798 53.81708 -60.45692 7.4098268 37.036957 62.34722 24.506561 5.925095 -26.651167 -13.779642 80.20727 68.67118 -25.557295 -27.3463 -29.444036 7.602497 -47.935055 1.8070843 26.377619 -0.059708036 -8.325284 -19.557308 14.220079 5.4278255 24.412357 49.76992 22.58855 7.263784 5.6691723 24.314146 26.372028 4.333026 11.763989 20.646599 -7.9207015 -7.6438293 30.41122 58.497738 11.747601 -8.241503 4.723376 -6.8209143 6.7547684 26.302828 -10.956092 -0.8512882 -18.047724 -34.02118 -3.0430493 21.605703 -2.4437447 -3.7719333 38.56737 -16.99003 -7.53912 29.090572 -26.530743 41.386528 -47.650627 -10.410564 -39.652744 22.738585 7.0146627 29.03559 -0.9359499 15.354391 -9.866661 -16.566746 4.440006 11.1503315 39.502537 -19.785053 -56.77799 -40.729916 -7.124286 13.430846 3.0086298 -25.165737 19.14376 13.74134 5.711349 -22.169252 -19.071404 16.118198 21.429577 8.376076 -13.474698 20.328478 18.210945 15.695416 15.951361 -59.74667 -23.971626 3.1985862 -21.703094 -48.792503 -6.438817 -8.983027 10.610383 5.6229677 29.981852 31.216578 48.01651 -19.848207 -8.874259 -5.9023366 21.545929 11.334559 47.143642 58.018726 -12.527571 -20.68273 35.14018 22.734064 -29.701029 19.708261 -6.570111 -0.95658815 46.483356 -33.68088 -17.930485 -13.598711 63.19958 26.158804 46.11646 -15.2389555 65.85427 -2.560175 12.081245 -66.870415 -7.4455285 3.4509544 35.183258 19.359411	[alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate is a polyprenyl glycosyl phosphate consisting of the heptasaccharide [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of an [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-).
137553773	-1.6157348 4.872545 -0.0047481656 -5.197393 1.0617784 -8.679815 -4.261211 5.07333 -4.128151 2.3404682 2.8403833 -5.862376 1.8073953 0.4087733 0.43621296 -5.471195 1.3041558 1.6723365 -7.679874 3.618186 -6.549104 -4.858418 -2.416986 -7.8054533 -1.031643 2.4038029 2.486396 5.7320933 -4.3049364 -6.674598 -3.4532402 -4.8481865 2.31742 4.361678 2.3956304 3.6204946 -0.23997596 5.821211 -0.25731438 7.3716097 -2.757368 -1.270581 1.2787224 -2.479788 -7.684821 -0.9138032 2.299022 1.5770806 -2.9930766 4.6334987 5.9644737 1.8032976 3.726863 4.7140045 1.4721841 -2.8093011 0.60873497 -4.365972 -3.6259923 -1.4631164 -1.1671242 -1.2758045 2.2130475 1.992587 -2.9302511 4.2183824 0.19912978 1.128192 1.1194061 0.6202574 1.0228829 5.429504 -5.5208445 -0.34270996 -3.8284454 -1.3981831 -4.3876214 1.5538394 2.5215297 8.186432 -2.2587101 -4.544243 -1.9341607 3.2203646 0.6930773 -1.0138279 2.2635822 2.1887784 4.184727 0.086955115 -1.3197093 1.2436202 -0.89353585 2.9002318 -1.077904 0.80676913 0.1460819 -1.0648782 -6.516449 0.56406593 -0.25657353 0.13389656 -6.112423 -4.3492813 0.674222 -1.1109834 1.9368852 -4.7470727 0.7573048 4.5233603 -2.496664 -4.3253546 -6.2808757 0.44239587 5.342973 -4.0679317 6.1699286 2.0610979 2.3038893 7.615271 4.500379 -1.4760174 -6.1041226 -0.7176772 5.7342453 -7.803692 7.00065 8.383029 1.9956871 3.5290318 10.842772 -1.4560097 -6.992765 4.815013 7.2185807 0.8446102 -2.0515392 -4.3559017 8.949258 4.275738 -3.1207602 -1.2720401 1.5462346 7.323161 10.559497 -8.712441 -1.1188338 3.7027771 -7.7210217 2.7555742 5.7796793 -1.0738513 -10.694632 0.29418093 -1.6644273 -0.6236353 7.3833356 2.200163 6.6452003 -6.2578983 -7.4804482 1.8656961 -3.077596 -7.6795874 4.8299804 -6.8843884 8.192756 4.6349945 -4.9012756 0.21055163 -2.5387692 2.5045915 3.687406 -0.09761906 2.525552 -4.802884 7.1388397 4.588397 -7.0420914 -8.883093 10.236235 -1.5891595 -4.9153337 1.2757436 6.495362 0.43659234 -6.5711737 3.483049 0.9880109 4.171215 10.732095 5.191401 -0.41211593 -3.0779958 -7.00861 0.79862136 4.2833123 3.113425 0.18282458 -2.3023036 -4.01148 -8.261434 3.5007677 3.9663832 -1.6379817 -1.8433908 3.5022702 1.9590384 5.905711 4.9638934 -1.4424454 5.134061 1.5716639 -2.552607 6.2571554 0.861902 -7.290779 -0.043642133 1.860931 -1.5580875 1.4148735 -1.173194 -6.708568 0.1996114 -11.811508 1.2798833 1.4712651 -1.269952 -3.103234 0.51481855 -0.2208617 4.0111904 -3.9134512 -3.472627 0.41777903 1.6082959 5.153035 -0.90088505 1.0271659 0.9958007 3.914675 -2.542615 -3.4024916 -1.8050194 1.423665 -4.493389 2.363825 1.2842823 -3.4592805 4.6534743 6.3462386 3.8660743 -0.48278284 1.8728402 -4.5418143 0.89593494 7.4708037 -6.9763007 1.0874289 -6.2650623 1.1723324 -5.8040385 -3.5025938 1.4676368 -1.8614464 0.5322375 0.51235664 2.0595057 4.893155 -1.2784497 -1.8185961 0.45007825 4.4683547 8.87529 8.255055 -0.9676308 2.4006543 1.6660584 -1.837945 -3.0876184 -5.5442224 -4.51384 -4.316463 1.85282 5.629519 -2.7737057 3.1637506 -0.2558912 5.495095 -2.329573 8.837025 1.3102617 6.0717387 -2.700986 0.9222616 -4.549859 2.5157113 0.6098521 4.6957297 4.807795	N(2)-[4-(indol-3-yl)butanoyl]-L-glutaminate is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-[4-(indol-3-yl)butanoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-[4-(indol-3-yl)butanoyl]-L-glutamine.
4904	2.5428452 7.2237983 -0.29128233 -3.0459585 -1.0301672 -2.952439 -8.57122 4.6806455 -8.369469 6.2386456 4.817489 -3.7635427 -0.25902897 6.7837305 0.9329464 -0.93252033 7.318866 2.145127 -4.773427 3.5036416 -5.8604517 3.0622578 -3.6653554 -7.9646034 -1.2925357 -0.5493231 0.051014185 9.879793 -2.8797066 -3.3931942 -1.3822522 0.668454 1.5268657 2.8787782 1.0605745 0.9221041 6.4228396 1.7929668 -2.172822 -0.25657082 -5.806115 -0.0010252818 7.5875893 -1.4754263 -4.992587 -1.4389426 7.639406 -5.0229373 -2.5839133 -0.20859885 6.5338836 1.154407 2.572569 -1.5030136 -5.1963186 1.1273336 -1.8747987 -2.9565632 -5.9699283 -0.40369198 3.5298536 -2.4426033 -0.4096142 5.2186513 1.2702328 3.3962998 -3.450668 -1.2321285 0.5650107 1.4882721 -1.6971711 3.4558163 -1.8287096 1.8779254 -0.06158654 -0.7640811 0.87851787 8.940239 4.6630373 5.162906 -0.2754278 -2.978531 2.3817196 2.5767903 -0.8522402 -4.745107 4.4136086 -2.8318992 11.232768 -1.8245761 -0.16971746 -7.752654 -1.4506848 1.8715632 -1.0992991 4.316103 -4.254906 -0.5846429 -6.7691903 2.7244015 -2.9730067 -3.0534601 -4.301749 -1.7857348 1.4016044 3.1646843 -1.214894 -2.210481 1.4615642 3.541894 -2.1691067 -3.8939621 -3.6001947 -2.757948 6.9841323 -4.9933805 1.709775 1.3183509 1.6579635 6.050885 -1.4221069 0.025756903 -5.37382 -0.21591476 6.370285 -7.164354 4.165924 5.874469 3.223456 3.5035954 5.509206 -0.42151412 -10.339171 4.758994 5.923661 3.0945807 -1.6904554 -3.633718 -0.79757565 2.412395 -3.1396356 1.6870282 3.961724 6.0335665 9.075754 -5.9601355 -3.8537424 4.982238 -5.3368487 4.018324 7.5015435 -7.130562 -7.830086 2.926143 -2.8237505 -0.12156516 0.0669802 0.75502497 3.730497 -5.638476 -0.39899722 -1.2493981 -8.657481 -4.1312675 -0.38523173 -2.9888024 11.731026 4.9405837 -1.3468281 -4.005408 -2.4218993 -2.0286455 5.918758 -1.1320329 4.2337027 -4.501589 1.8162062 0.37915164 -10.126682 -0.7583587 10.005737 -0.35346815 -4.8224535 0.70936114 5.0233917 1.4665736 -3.6144874 2.7107518 -4.4393277 1.4986755 8.355552 -1.4551389 1.8857338 -3.7013066 -5.3365 0.069370806 1.7705617 -1.2013627 -0.66725254 2.2633827 3.8680139 -8.474387 2.07578 2.6419518 2.2181857 2.761013 2.1091802 -2.7741702 4.1747675 5.3279514 1.2612245 4.8338656 0.4806346 1.9904935 5.7502027 0.29512948 -2.9330764 -1.2345583 -0.59794176 -0.9153394 6.2071133 -8.601171 -5.6656017 -6.6252346 -7.7564263 -1.5412897 2.7288308 -1.4710766 1.0815113 -0.27006382 -1.1117321 5.341392 4.139308 0.28289333 -1.751358 1.5193846 -2.0576167 0.97296834 1.249454 -2.918673 -1.0473993 -6.40033 -5.7164345 -0.21302569 -3.5960019 -1.0316477 3.4605336 0.18627053 -7.1513386 3.3151507 4.550145 8.37894 7.873857 -0.9218103 -5.5537605 1.7615842 4.072158 -6.460662 -1.0068046 -6.681362 -4.229249 1.7073917 -6.306121 2.4090788 -5.2692876 -3.3891735 -3.2059755 -1.6264267 3.0585394 6.725592 1.1380335 -1.7433902 0.5168874 7.345386 11.407916 -5.5134788 -2.5021257 2.5798883 -4.2712717 -3.0093944 -9.342524 -8.028851 -8.738193 3.169984 2.2822313 -3.166138 3.5787997 -4.371793 3.7224972 1.2584695 1.6457096 2.205457 7.4236674 -1.7965696 1.8508976 -5.787615 1.3932937 1.8035343 -0.31067294 4.331021	Pridinol is a piperidine substituted at position 1 by a 3-hydroxy-3,3-diphenylpropyl group. It has a role as a muscle relaxant and an antiparkinson drug. It is a tertiary alcohol and a member of piperidines.
44140564	1.1970615 3.5089986 -2.1358004 -0.51164216 -3.2584028 0.30198735 -0.77684575 1.5593891 -3.3185117 2.1708868 4.301626 -3.2610307 2.977971 0.9982631 2.0279386 -3.3091874 0.09437712 -0.8320647 -4.359679 2.9928472 -4.4583554 -0.495032 -1.5462024 -4.499232 -2.8277285 0.24607192 -2.641497 4.4928136 -1.1390884 -5.682637 -2.474844 -1.7062802 1.211199 3.464756 2.2817132 0.77770513 0.9281784 1.6242282 3.4068797 -0.066614464 -2.7458851 -0.51534104 2.9306362 -2.207148 -3.264413 -1.4809914 5.17903 -3.6218839 -1.3283707 -0.081098706 4.803673 -0.54873705 2.1459792 2.392487 0.79703367 -0.06856388 -1.3514752 -4.0679865 -2.0134559 0.017381236 -0.6407377 -1.0341667 -0.66041565 5.0059314 -0.08200592 4.0215926 -0.42050278 -1.4756949 0.17711176 0.04750243 -1.5421268 1.8046303 -2.0745618 0.29120815 -0.5991877 -0.21041921 -3.2439704 5.355942 1.7413179 2.80675 -0.6073481 -1.2805982 1.1591583 3.2787714 -1.125547 -1.5333824 1.5296538 -2.8170745 7.4214854 -2.732853 0.16313398 -2.9208708 0.70431405 -0.32920802 -0.39610714 1.1471362 3.1838744 -1.9990287 -0.98144835 1.2071338 0.51015705 -1.678044 -2.5389597 0.07206319 -0.4944415 1.7329209 1.6011894 -3.104885 -0.47349265 3.7011325 -1.670956 1.1748465 -2.6026802 -1.195193 0.008307207 1.5059766 0.04093218 -0.28613567 2.6995666 3.0250108 -0.33413196 0.017826565 -3.0850675 -0.6883826 2.0521007 -6.285468 2.6633453 4.5779104 1.7255392 1.8573349 5.310683 -3.4398153 -5.2463183 1.6987622 2.8353593 1.063502 1.7765764 -1.7216078 2.3708193 1.5934702 -1.4878907 3.7023106 -0.05807686 2.4374647 6.6506257 -4.5111485 -3.2978323 4.2402263 -1.7758714 0.9191644 3.8884335 -3.557256 -5.0135174 1.337143 -2.1896381 1.1178437 1.274955 2.3758593 1.029205 -3.7743347 -1.548765 0.27638853 -4.045221 0.08918422 1.778481 -4.052805 7.3233805 4.32718 -3.835387 1.984032 0.8519817 0.3539277 1.8886449 2.4763389 1.9734234 -1.2768536 3.2150538 0.9264915 -3.1803856 -1.7027404 2.2604945 2.1594152 -3.010676 -1.3452842 1.1137948 2.698171 -5.327632 2.8395329 -0.32836455 2.390941 3.879149 3.9943457 0.20462272 -1.0915643 -0.23575076 -1.5520099 2.980076 1.4064611 1.95132 0.6621289 0.56382954 -4.6653905 3.2499492 3.8463652 1.2397673 -0.47396708 -0.10270774 -2.3781946 0.78041327 3.5459275 -2.118345 2.809907 2.4356396 -1.2246643 4.357562 0.9284735 -3.216148 2.082737 2.0375633 2.205107 3.4951034 -4.9309893 -2.145123 -0.27712822 -7.6170063 -0.28661525 1.3353117 -2.914955 -0.29783282 0.42202377 3.4595642 6.411002 2.5095055 -1.4998446 0.8236817 0.67795664 -0.5179855 2.320189 0.40040597 0.30108166 -0.047798898 -5.929875 -2.1987853 1.6532158 -2.905179 -1.4322653 4.5006995 -0.47119603 -5.508569 -0.018523015 1.1816815 2.2031996 4.8189187 0.04114607 0.0007407814 1.6088514 2.1118875 -2.7499232 -1.6628352 -4.685339 -1.0129614 0.727633 -4.6971207 0.46932125 -1.1286981 -1.853452 -1.9017189 -2.4222784 4.208364 1.9348874 -1.836737 -1.2855285 2.089813 4.217539 4.628016 -3.7647853 1.6165786 2.7842176 1.4327916 -3.435194 -3.4507658 -4.285574 -4.4607058 3.790189 4.9198685 -1.2445323 0.48364407 -0.3680443 1.8207519 1.6861415 3.1644342 0.91127 4.3734784 -1.839182 4.5037484 -2.923993 1.6664836 0.68163574 -0.8838782 1.5283557	1-hydroxy-1-oxo-3-methyl-3-butylbenziodoxazole is a benziodoxazole compound having hydroxy and oxo substituents at the 1-position and methyl and n-butyl substituents at the 3-position.
16197	-1.9070761 3.1115494 -2.035715 -2.651144 -1.2570214 -4.6623764 -3.6664047 0.28391805 -3.4251084 -0.528065 3.4233057 -5.13053 0.742774 2.8835163 0.18094662 0.0676412 -0.5632901 -0.24800289 -6.7473793 2.8204126 -4.925998 -2.1835217 0.57696325 -4.6895776 -1.1274188 -0.5639759 -1.0935209 4.5757113 -0.9768152 -3.485409 -0.596428 -2.5043588 1.9608591 3.8903189 1.5064738 4.154507 0.7296408 1.2270485 -0.54217404 2.174108 -2.284386 0.6031753 0.80233794 -2.9845679 -3.196823 -1.7740955 4.235162 -1.7817864 -1.0777775 2.7364516 4.1797585 1.6070633 1.3789587 1.3969207 0.16266839 1.0704868 -0.67443055 -1.4760306 -2.1769445 -0.78511155 -1.8276223 -1.369196 1.4617481 3.9348304 -2.1539962 2.182845 1.7649915 1.7218897 -0.726088 0.84608877 0.36320224 5.468192 -1.8918658 -1.0020462 -1.8396349 -1.1459377 -2.4630458 2.9881296 3.1591325 5.640218 0.272533 -1.5803912 -0.17741299 1.3919425 -0.07089834 -3.079607 -0.19673294 0.85709435 5.725196 -0.14625867 -1.3729732 -4.713618 -0.48252723 2.4525034 -0.2527673 3.3769267 -1.2541777 0.9810826 -5.6009226 0.111926794 0.36739945 -1.7620791 -3.2749372 -2.2592514 1.4522781 -0.15265621 -2.4211733 -0.8001608 -0.8674009 1.8151095 -1.355973 -5.522869 -3.5484135 -1.8644478 1.9174196 -1.725338 3.181488 2.8329513 -0.35385054 2.9514122 -0.06361991 -1.2250309 -3.020853 -0.9032459 2.6729233 -3.0865014 4.09456 4.7957067 -0.1653008 -0.61934114 4.1599865 -0.30364558 -5.811454 1.9268059 3.2166138 1.4409611 -2.3244245 -1.2203698 3.683638 0.1862496 -1.8238552 -0.02874688 -0.16384761 1.4693931 5.702075 -6.1965737 -2.0204298 1.5835094 -2.9367871 0.4463799 2.4680033 -3.6468604 -6.193949 1.9722849 1.2837145 -0.720426 2.8037386 0.26535165 0.012304942 -3.4656005 -0.21312231 -0.5452747 -1.6020153 -2.9755795 0.4713992 -2.483563 7.471092 2.9276829 -1.8578796 -1.3114814 -1.7607259 1.1596516 3.0407348 0.13549156 0.99569476 -3.3091254 3.8177924 0.13780822 -5.033746 -3.2790484 4.6012073 -0.6549994 -3.4577873 0.15627085 3.5899415 1.7245276 -4.871571 2.1020715 -0.18382111 1.1843245 5.8310723 1.2027082 0.73912156 -3.2465334 -1.654697 -2.0595632 2.924313 0.17153123 -0.29845643 -1.2932035 0.073314756 -3.1283383 1.6503987 2.2204463 0.6115671 0.3114179 1.1384296 -1.0641832 4.0001206 1.0232195 -0.41688097 2.4181972 0.44016236 1.2756779 3.108184 1.5376208 -2.852505 1.3055903 0.5903028 -0.9507388 1.30545 -4.2279253 -4.1290364 -1.0134131 -5.2153473 0.99493015 1.4184029 -1.103117 -0.8338644 0.65665483 2.3535376 6.128676 -0.2798642 -1.6039205 0.39185348 0.101488665 -0.18987189 0.47279954 -0.9193893 0.11133403 -0.93202245 -1.0853585 -0.121283956 1.3992954 -1.1969968 -1.993101 1.2209988 0.19521205 -4.0811043 0.15558201 2.11272 3.0954516 1.0128655 0.17513147 -3.1205494 -0.65808594 2.526646 -0.32477522 0.6874651 -1.4598167 -0.9192901 -0.7070261 -2.5099988 2.4979186 -3.0085452 -0.0987518 0.34841174 0.2675061 1.2900237 0.32465664 1.1365585 -2.4579809 -0.43054095 4.24638 6.7472672 -2.9029062 1.5475862 3.2397938 -1.5024148 -0.8606759 -5.578162 -3.3824244 -1.7249933 4.5005803 2.0614822 -0.06028153 1.2347589 -0.2734929 2.411541 -0.696067 3.1887128 1.120635 3.60201 -4.968499 -0.14664003 -2.8234706 -0.7245801 0.9991736 1.0282167 1.6172398	2-(4-chlorophenyl)-3-methylbutyric acid is a monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position. It is a monocarboxylic acid and a member of monochlorobenzenes. It derives from an isovaleric acid.
92829	-1.3795394 3.4228714 -0.4915491 -4.7660728 1.9417053 -6.7227488 -2.3076606 3.3695705 -3.548499 0.9990556 3.2685728 -5.006542 1.274167 1.3443294 0.81475997 -1.6606932 0.987155 0.42116255 -6.8094172 3.5456324 -4.5067816 -4.7124963 -1.6994956 -6.038223 0.52449733 1.037759 1.3143811 3.5034206 -2.862383 -4.050192 -0.51025766 -2.769675 2.224656 3.1825967 0.413943 3.432518 0.14793116 2.8790202 0.7987697 4.0387735 -2.4321015 0.4519832 0.92221683 -1.8791965 -4.7638083 -1.1855106 2.7024665 0.5049246 -1.849675 4.989241 3.741334 2.2131588 0.74640626 3.1148415 0.8899227 -0.12600799 0.0811488 -1.3892004 -1.2826474 -1.4397854 -2.0319135 -1.0822546 2.9803853 1.8112043 -3.0567567 2.6597126 1.5674772 0.82945293 -0.6790364 2.376628 1.0919613 3.182554 -2.8670602 1.0408508 -2.5018754 -1.5411521 -3.326923 2.410965 2.3150136 4.9845853 -2.8335629 -3.610294 -0.975948 2.0222454 1.8927143 -1.970323 0.3627516 1.5178982 5.1297417 -0.8261417 -0.40514612 -2.431692 -1.4915625 2.8269506 -0.22953407 0.492575 0.5399812 -0.7077572 -5.4578047 0.7721224 0.8050288 -0.23998302 -4.3940234 -3.1358974 2.3775356 -0.94643927 -1.179238 -1.8995326 0.5294819 2.623624 -3.9534893 -3.5644627 -3.6027558 -0.028326042 3.144226 -3.0643256 3.3802552 1.9962124 1.0261363 4.346229 0.93878317 -0.1968601 -4.519374 -1.220282 4.841454 -4.4596343 4.9411573 7.2766047 -0.21188238 1.2854298 5.6885014 1.4106301 -4.695081 3.3097622 5.1160345 1.0002347 -2.5818202 -2.104909 6.811309 1.0541381 -0.5678603 -0.87728786 1.032864 4.5142765 8.181263 -7.2002935 -1.6384646 3.2827923 -5.524151 1.4744247 5.6028366 -2.2960105 -5.628409 1.382163 -2.3872652 1.2959242 5.7973666 1.8627722 2.9748926 -4.0497828 -4.7868557 -0.4548531 -2.7736502 -4.139531 3.144803 -4.2103057 9.557626 2.9248445 -2.8941967 -1.7380121 -0.89664555 1.8611652 4.1679993 -0.20037499 1.0142024 -3.0078568 7.375578 3.0954056 -7.284265 -4.7571163 6.061786 -1.9635547 -5.490918 0.92473704 5.048081 2.3644137 -3.4335485 0.81914926 0.37677896 2.5196483 7.2951837 1.9415952 1.1873888 -3.0803182 -3.9637296 0.33264184 2.126146 1.9899756 0.5719799 -2.258031 -2.753708 -6.1148376 1.4762845 2.838018 -0.40442356 -1.1301227 2.0500407 1.0009387 4.145318 3.2267892 0.14663206 2.8443167 1.0557956 -0.32983574 3.2348435 2.3984244 -5.6133375 0.09871456 1.5379142 -1.3346078 0.76927537 -1.9638085 -5.04438 0.9613532 -6.977405 0.40322787 1.164914 0.514794 -2.9916399 0.26501092 0.85128057 4.7476606 -3.0780942 -2.1974702 -0.7019739 2.065753 1.1484003 0.793448 -0.39002728 0.25465876 1.5525879 -0.9483368 -1.3694557 0.22876456 1.4948827 -3.9161973 0.8102755 -0.8424726 -3.31879 2.072172 3.8205996 4.2850904 -0.27591157 1.38175 -3.2327626 -0.75667715 4.6687717 -3.833349 0.94379264 -3.2895014 0.15458462 -4.251368 -2.5133405 1.3669257 -1.8214369 -1.0086215 1.7588273 1.7963579 2.976045 0.06885643 -0.59710395 0.85598767 1.4620608 5.503746 7.1011987 -2.1825397 0.20872052 1.8916923 -1.3679358 0.08053856 -4.7528906 -3.7853117 -1.3350835 3.5484977 4.704262 -2.1920924 2.799265 0.85413295 3.9016564 -1.0100516 6.099379 -1.5144466 4.8428197 -2.0028067 -0.5040153 -4.5329366 1.7956107 -0.9482714 2.5423667 2.7754574	Gly-Tyr is a dipeptide composed of glycine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a glycine and a L-tyrosine.
10366136	3.6624904 10.453858 -3.4205062 -5.932941 2.6539156 -7.7110295 -15.996574 5.510455 -3.6415455 4.5120726 10.592404 -11.559863 -2.4145644 14.525032 3.1693745 -2.018436 7.255799 3.011404 -13.831142 6.7581115 -8.074895 -1.5065027 -8.829995 -7.8514347 -4.076789 -0.30014703 -3.332252 14.496199 -3.1977603 -7.2388763 2.9936714 1.5197775 2.9590309 5.7698197 4.36543 0.25879806 2.5011435 5.7845626 -0.8344935 -4.8783703 -6.733174 3.6927352 6.9080377 -3.125448 -2.8073564 -3.0685718 9.366715 -6.0564117 -1.461139 2.158964 8.906058 -2.646283 4.465647 2.0998611 -3.4537125 1.9301231 -5.0170236 -2.4177535 -8.476796 -1.6680956 2.9919367 -2.5521529 -2.1717043 7.686117 -3.4153495 -0.3040463 -0.7586778 1.058301 0.18344207 3.6612086 -2.8742888 -0.5577421 -3.2702243 -0.36238542 -1.201511 -0.66838074 -3.2605186 14.301238 10.044494 10.204857 0.02501893 -5.483276 2.892613 5.582411 -1.749956 -4.834455 3.7701266 -1.983527 15.050405 -8.329475 -1.4028676 -9.265855 -3.305191 -0.74528414 -2.4403992 4.6239743 -3.4272385 -0.897438 -8.487651 2.9676528 -3.3162167 -7.7779036 -8.844301 -0.7182509 7.0123796 2.5200274 1.219575 -8.078833 -1.7048231 9.619395 -4.1913276 -2.2987301 -3.058454 -3.387692 15.018354 -7.832421 2.8634086 1.7436951 6.3433 9.971117 3.0930371 -2.3946397 -10.453567 0.32535362 11.945279 -11.446976 13.64479 9.033742 0.80693936 5.522103 4.587073 0.47513425 -13.541479 6.588084 14.142233 6.101544 0.95197684 -3.7468054 4.483951 8.572302 -1.8341603 -0.66950786 3.5676618 5.758209 10.004809 -6.1712813 -7.095175 9.586268 -9.83916 1.0873495 9.950541 -3.2683198 -11.362773 1.0552244 -2.6435032 -0.14251441 5.451676 3.3072066 5.691263 -8.866725 -2.5974948 -3.9802604 -12.294246 -4.71917 1.437155 -8.148473 18.405783 5.9948125 -3.6345856 -4.5538216 -0.38240469 -4.665953 9.636674 -4.20425 3.9657428 -4.062789 0.6587408 -1.01366 -6.088968 3.4984124 6.2039704 1.8154451 -5.184527 -3.0175846 8.34195 0.6563828 -5.2659335 3.7462282 -2.6424081 -0.008953422 13.841836 -4.566266 -0.82761437 -3.9277637 -5.0954905 -2.4019554 -0.32754657 -3.2079098 0.37512806 0.5624004 6.378692 -7.8908067 1.6671696 4.5285344 3.084427 5.893376 3.074192 -4.0175266 7.905391 6.38443 -0.46243766 6.922086 1.7941797 4.869964 7.0403085 5.036379 1.1270789 0.6957602 -5.3784547 -0.77302706 8.623851 -18.397308 -10.42742 -6.985833 -8.176185 -3.433253 5.2699695 -7.043804 3.9574373 -2.2202442 -1.2321945 8.455946 4.3376374 -2.8279054 -2.1199338 3.1834524 -0.78504467 3.3521163 2.2637694 -3.2036586 0.9185525 -11.069142 -9.702684 1.439059 -4.451546 -3.1938775 4.543833 2.8019013 -7.831485 0.47592214 5.8666053 7.8338113 10.468447 -0.771581 -7.5825515 4.357962 3.8565004 -8.861385 0.27610397 -10.556762 -4.7089534 -2.6582596 -8.401323 7.3695626 -8.554801 -3.346395 -5.4300065 0.5151377 2.2527373 6.2944593 1.982918 -1.7608571 0.7367963 8.813188 18.949705 -6.85489 2.3535676 2.6226313 -5.830201 -1.6174393 -9.351336 -11.610685 -5.4123216 8.393026 2.7315755 -6.4974456 0.850224 -4.0114717 5.6368775 -1.7618802 3.1536005 -0.65434253 14.437336 -4.185071 2.149937 -9.675581 1.0190982 0.9000527 -0.73018914 5.9918947	Crenolanib is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a 8-(4-aminopiperidin-1-yl)quinolin-2-yl group at position 1 and by a (3-methyloxetan-3-yl)methoxy group at position 5. It is an inhibitor of type III tyrosine kinases, PDGFRalpha/beta and FLT3 (IC50 of 11, 3.2, and 4 nM). Currently under clinical development for the treatment of acute myeloid leukemia. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an angiogenesis inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzimidazoles, an aromatic ether, a member of quinolines, a member of oxetanes, an aminopiperidine and a tertiary amino compound.
25244290	0.90682995 2.265657 -0.73856443 -0.70224077 -1.7088957 -4.047069 -3.3690526 0.65391743 0.14416634 3.0418332 2.7122998 -2.25276 -0.37263662 1.631336 0.91749847 -1.9778168 2.5105767 0.054712474 -4.7364073 1.0673063 -2.9490702 -5.5701737 -2.5070992 -0.20674732 -0.62935555 1.3943765 -0.5386688 3.2980187 1.1223514 -4.0088744 -2.2687643 -3.618294 1.819807 3.2458532 1.7241793 1.3643591 -0.17988746 3.2584531 0.32906476 1.5488861 -1.8121122 -0.42237893 3.4594665 -3.111793 -0.8497638 -0.9064723 -0.04121855 -1.4272537 -1.9820695 0.5041748 3.7929184 -0.6268034 3.9828808 2.5497894 1.1392301 3.3964982 -0.53296757 -1.3073199 -1.2258029 -0.6966525 4.3416166 -1.423906 -1.6285025 1.3192028 -0.725001 -0.68139386 2.936399 2.427857 0.7572746 0.21788609 -0.036622822 0.78220767 -2.5049264 -0.65562975 -0.21597822 -1.8421477 0.8363491 1.716623 1.0481405 2.8275893 0.408947 -2.9063125 -0.069960795 1.8686036 1.239373 -2.8452983 0.024231963 1.3692069 1.5259601 -0.21059754 0.574156 0.61336654 -0.18008652 -0.22162522 -1.6784872 2.3881602 -0.08027065 0.21229044 -2.8418336 -1.6547836 0.21554977 -2.5090463 -2.979903 -1.4327326 0.9784054 0.7227841 0.41159055 -2.7610083 -0.68882793 2.699519 -2.3889542 -1.1983135 -1.10024 -0.19753142 2.642785 0.57337075 1.4848838 -1.5493972 1.3753957 1.4577413 2.479608 -2.420281 -2.7501147 -1.34247 2.0347052 -3.2504761 3.3455412 1.7219199 -0.77851117 2.3272288 1.9499724 -0.31060737 -2.8577104 1.9224296 4.380078 2.8667452 1.2004348 0.814605 3.3091183 1.3899605 0.738815 -0.8795005 -0.055538446 2.4691622 2.6866803 -2.926929 -1.4510505 1.0825955 -0.46469614 -1.278724 0.48211882 -1.2997558 -3.78966 -0.42497054 -0.43088976 0.09620412 3.9255228 0.6464001 0.6138234 -0.4301516 -1.6999286 1.0309128 -1.0438871 -3.002731 0.54691184 -2.6025226 4.7098174 1.9858875 -5.0250444 -0.7937806 -0.6436889 2.1201458 1.9384302 -0.45650837 1.3520508 -2.4282386 1.6833879 0.2410051 -0.34561345 0.31023878 1.7924892 1.3180419 -4.0898604 -1.6838042 2.0438955 0.37364474 -5.789181 3.6834965 1.3084127 1.2069099 4.3657503 2.2001333 -0.030206114 0.10646722 -1.5280489 0.15242948 4.893045 0.21900526 -0.18107055 -0.6638903 -2.7523756 -2.6977966 0.26403642 3.406299 -0.35986844 0.16386664 2.3048396 -1.430362 1.509442 1.0914667 -1.8448265 2.5314748 0.93618745 -2.81629 3.2033381 -1.407804 -3.142277 -1.2045403 -0.34235772 0.6714034 2.264583 -3.0891812 -1.985692 0.70085144 -2.1967945 -2.1505392 1.2540994 -1.1639092 0.9721406 -0.6666153 1.5413753 3.019721 1.256526 -2.1002796 0.8186371 0.79968375 2.6701994 -1.2340056 -1.7502832 -2.4407413 0.18785496 -0.21078101 -3.5493934 1.573655 -1.2775478 -3.3397007 1.1932036 1.3285291 -3.4388952 -2.9910731 3.2737484 2.1233757 -1.242905 0.92796284 -0.5338682 0.78374946 2.9768972 -0.0023753345 0.63554615 -2.5286553 0.12482305 -1.738054 -0.3977209 1.4421617 -1.6209296 -1.1858432 0.17377262 -1.3945515 1.0125902 -0.9245835 0.59529346 0.25352758 1.2161486 4.06657 4.104052 -0.9298328 1.5199848 2.385371 -2.1031983 -1.4875696 -3.6476498 -1.7011228 -0.8958668 1.6588318 1.8701723 -0.47615615 -1.9327428 0.98814934 1.5717214 -0.10554916 3.3026853 1.2354678 3.5542696 -1.1006962 -0.11684145 -2.4844737 2.6543345 0.31981167 2.1151326 2.825645	(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate is a (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate obtained by deprotonation of the carboxy group of (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid.
18541395	-0.7213936 5.44242 -0.87628245 -1.2005494 0.89641243 -5.085887 -6.971095 1.230318 -2.209316 3.8751655 6.541473 -3.2109761 -0.77911204 3.9799592 -0.48303372 -0.5231512 3.375445 -1.387468 -7.554469 4.74684 -7.636355 -1.3221262 2.0584114 -5.355656 -3.6500723 -1.1848371 0.2710398 4.3902774 0.9056101 -2.547855 -3.9371536 -0.31287822 2.913866 3.9923744 -1.1056106 3.5350718 6.033779 2.93149 -0.73934305 1.2198257 -4.0723414 -0.6719313 0.20337111 -2.2745929 -4.444699 -1.6007826 5.5352535 -3.5872684 -1.7709676 -0.3272139 6.372024 2.8236165 3.7291687 1.2662576 -0.44180107 1.0095302 0.3369112 -5.249486 -4.571262 -0.97499895 2.875283 0.19452044 0.0850521 -0.17930299 0.12278159 2.4435027 2.7577655 0.97137785 2.1223073 2.619638 -1.3144858 2.2696097 -0.28615552 2.155851 -2.8568578 -3.1382744 -1.4086815 2.91965 7.718204 1.0096316 3.338846 -3.8940136 -1.0889632 -0.13067925 1.8936144 -4.4027658 0.24936223 0.74700093 6.454223 1.4617423 -4.168946 -6.5513563 1.9476767 1.3643893 -0.9015537 1.7842196 4.518765 -2.913682 -3.8913593 1.8410928 1.0267829 -0.28711843 -0.38363728 -2.2033966 -2.3689125 2.4243314 0.17308752 -0.5997256 2.4799068 2.531287 -4.2920685 -2.0089583 -1.6341773 -0.9856451 -0.119451456 -2.0499916 -3.7852268 0.8458766 0.2178319 2.167119 4.29356 -3.5679646 -5.244263 -4.0614357 2.70346 -4.9340057 6.2551866 6.158316 0.30449802 2.4953313 3.2149148 -4.1174154 -7.904924 4.799725 3.5338001 4.435711 0.034152105 -5.711069 1.7482448 1.9334328 0.34772947 1.2510854 1.0071756 6.0297937 8.9105625 -7.791864 -2.289534 5.60286 -3.3417797 2.1921725 3.6248903 -5.6963434 -4.306845 2.1922624 -0.9128291 -0.21898758 4.1895256 2.465499 0.45690826 -2.5676045 -1.5323479 -0.57666063 -3.3258862 0.07973637 -0.24955726 -3.5988338 8.932088 2.0504234 -5.095261 -3.4604397 -0.15733913 0.084196694 7.202793 -1.3811692 7.1852303 -4.652605 8.370775 1.6527113 -3.9414382 1.0582733 7.489263 0.9032638 -3.9282198 -2.4082923 4.3598576 2.0664515 -7.59451 2.8749366 1.9615914 2.195792 7.900959 2.7841597 -0.18323517 -5.649357 -4.4176836 -1.3850708 3.293054 -0.5611073 -2.3307161 2.616218 -1.6738728 -3.2346501 1.909385 3.3305519 -0.02413663 0.5313078 -1.202555 -2.7359421 4.5069118 4.1293383 -3.362311 4.5658584 0.8533835 3.2704897 5.794206 1.0821607 -3.8469484 2.282485 -3.3722339 -1.2611268 4.1461635 -4.166516 -5.3117476 -4.2836637 -5.8585668 -1.5621954 4.5581646 -1.5515699 1.9548197 -2.1709228 3.5211663 10.764992 1.4246639 -1.1910126 0.055582367 2.8225408 -3.0013738 2.8109295 1.1040536 -0.6308796 1.358363 -2.2104433 -2.686332 4.5036745 0.19579446 -1.9878038 5.6485443 2.3810322 -6.645746 1.9098892 1.3465881 7.403645 7.5041633 -2.040704 -7.47687 -0.3866551 2.7277281 -6.1477885 1.84874 -5.038818 -0.40436232 -0.59338915 -2.2358348 0.76793027 -3.5066838 -3.6151638 -0.3804574 1.0963242 2.4650264 2.3976274 3.2002928 -0.38281304 5.3278728 5.996647 11.834346 -4.026858 2.7049673 1.2517959 -0.25289297 -2.003159 -7.45498 -2.804962 -7.4217753 3.7193062 4.1004033 -1.5166984 0.63222545 -4.1404977 0.8633286 1.465515 6.2554293 3.1493979 4.8024855 -3.590964 4.9753957 -4.412401 0.66814095 4.4491987 2.4787705 4.0797853	2-nitro-1-(2-trifluoromethoxyphenyl)ethanone is ethanone substituted at C-1 by a (2-trifluoromethoxyphenyl group and at C-2 by a nitro group. It is a C-nitro compound and an organofluorine compound.
91846357	-2.0635903 9.764978 5.7807627 0.36359102 1.2713978 -25.142185 2.3400419 -0.97888184 15.641001 4.5448327 -1.8791748 -7.1039715 -12.080434 10.155642 6.1477685 -2.7250433 6.449723 -9.716505 -30.277178 13.721107 -6.5453324 -17.863697 -13.081824 -6.2202888 -12.116835 3.6525247 2.2050831 6.614305 2.3704212 -6.76058 2.215778 -1.1922061 4.412543 10.64826 21.612854 -0.39330244 -5.8618097 11.708777 2.8381045 -0.13676754 -14.919444 3.769613 -2.4118617 1.9644969 -3.5888467 1.0260633 -0.81063986 7.948202 -1.18456 25.397509 8.108898 -3.349309 11.587836 0.17547327 18.086662 0.9401362 -4.9625025 10.897421 -4.13095 -2.1105664 4.848308 -9.430395 0.48317695 6.732958 -6.5756145 -1.121744 4.051073 5.620222 -2.3042545 -10.501346 1.3643975 5.9648156 -9.708822 6.0016317 1.5792539 -7.4808197 -18.778948 14.5426035 -2.4806957 2.27167 -9.036622 -9.181409 -5.7663326 2.772937 5.3297067 -1.4109304 12.039173 3.2024043 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096884 2.4569404 -0.7867825 -6.379716 10.572631 4.461856 -0.024191007 -4.386026 10.695211 -0.5142592 -16.574554 -0.29122803 12.221344 5.652648 0.42368245 3.5835018 2.7334893 3.9864657 -8.208828 7.665516 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117587 3.396108 -15.2781105 -4.6969213 5.9924464 -23.533451 17.787855 9.365388 -15.563067 9.612423 -0.7951472 4.7187843 -12.701147 17.519432 26.729158 5.9754243 7.781163 -3.708968 16.898214 16.110615 -10.062888 0.96265185 5.6210527 4.1253657 26.930304 -7.19063 -10.440324 18.550913 -15.252852 3.303131 12.598663 4.5629306 -11.5688 4.004005 -0.9239751 8.6198 22.01455 11.481809 22.842836 -5.561387 -20.946596 2.0220385 -9.382181 -0.96448976 7.034372 -2.9003055 34.966328 8.239306 -10.924734 -0.29491085 9.707763 13.290309 9.821802 -3.900061 -3.407963 2.4606562 14.348917 13.402823 -2.9803586 -0.24613519 -13.616086 2.6616962 -12.485177 -0.47631443 1.7753136 -5.0790567 5.5634923 -11.128673 3.0854442 -2.3031793 8.16476 6.598734 2.4498444 8.263756 0.9709385 10.112075 1.5765295 1.5789738 2.1994357 2.138904 1.746321 -1.2668688 6.7114873 15.190017 6.910498 -1.4055617 -4.0766892 0.34784517 -0.34836143 10.170878 3.3217762 -2.3562272 -10.27143 -4.705947 -6.9560127 9.837888 -2.529979 1.1038871 6.364279 -9.171963 -3.1189175 -3.2493124 0.24292333 11.618442 -4.1640487 -12.765196 -11.9555435 2.1107736 6.83987 3.8187392 1.36344 2.7606928 4.4620795 3.4438949 -3.9811432 0.8201008 14.689736 -0.3664474 -16.004536 -7.360558 -5.672842 -3.7692313 -2.1091955 -1.1593834 11.16553 3.496818 1.2921618 -8.9001465 -2.4786477 -2.651866 3.6854286 4.1995697 -8.40679 7.1734686 9.670541 11.466148 -0.5014715 -18.401396 -9.218423 4.7924 -9.835398 -7.0151844 3.6926045 -0.10233523 2.2739282 -5.3609967 9.6117735 4.870428 10.34072 -1.1075388 0.85023546 1.7847214 0.4795326 0.26128358 18.720428 18.864527 -0.7134428 -8.496692 8.579223 7.490247 2.326954 -4.950394 1.5994399 -0.8483986 11.908119 -10.640168 -7.5221286 -6.2121944 14.596338 5.0028586 3.7617488 -6.5184393 21.487717 -1.0365298 5.612374 -16.556736 -2.1216748 -4.9427714 9.609448 4.8768277	Beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)-beta-D-Glcp is a glucotriose consisting of three molecules of beta-D-glucopyranose joined in a linear sequence by (1->4) and (1->6) glycosidic linkages.
133082019	-2.3553152 9.308154 1.3381214 -0.6704596 -0.6831934 -20.328108 -4.1274242 0.0708804 9.397451 4.2425094 2.9925213 -7.6205664 -10.091252 16.077526 9.014928 -1.9919128 9.383027 -6.788366 -27.678003 12.382356 -7.8847275 -15.218132 -9.817008 -6.036032 -7.6643996 1.6586989 -1.2272218 9.711102 2.3571498 -6.3225274 1.542087 -1.682557 6.1916523 8.5200405 15.805843 1.4422307 -2.4598272 9.278575 2.5283546 -2.9436681 -10.131974 4.7876105 -0.4286102 -4.435827 0.04395622 -2.179934 4.1995206 1.0763443 0.8261514 18.387133 9.207664 -4.081894 10.642098 2.6379151 10.236345 1.859226 -6.7658215 3.609495 -6.1432624 -1.8243725 3.4854236 -5.739167 -2.5422022 5.388677 -4.939283 0.036123678 2.086476 4.8133836 -2.6616488 -4.778545 -0.25552124 4.273793 -8.358265 3.5480251 0.5470264 -7.0916934 -14.910397 16.3498 3.6228921 7.219059 -5.7904973 -8.457906 -3.0237975 2.9344926 3.1808772 -3.0592825 7.5033865 -2.3314755 11.056136 -5.2943044 -1.6963445 -5.573285 -0.6874756 0.3110023 0.1158257 -1.8881247 5.706546 3.8181555 -2.9839673 -3.860138 5.676359 -6.4120398 -13.846769 -1.7586243 11.940571 5.47556 0.99501556 -2.3970072 2.523912 2.326223 -7.3352733 2.9532394 1.3167174 -2.5283585 17.601488 -10.863796 -1.9038749 3.3582828 11.074442 9.483692 9.555262 2.1745236 -12.9177 -3.0414402 10.317538 -21.136822 15.094709 8.6854315 -13.316078 7.5532556 2.3574855 4.11613 -14.899055 12.226069 24.039566 7.424796 3.8392286 -6.570172 10.353688 15.160607 -8.545 -0.36500555 2.217755 6.4126225 22.366093 -7.4429035 -7.504533 11.349395 -13.405655 2.1773534 13.447503 -1.1483699 -17.049026 4.5583405 -3.7927413 5.22061 17.162397 6.679625 14.469848 -9.895578 -14.453548 2.0697997 -7.4413176 -3.5982928 8.895812 -3.4401531 28.29817 9.30854 -9.745653 -2.3546991 5.676546 9.187283 10.106489 -3.108299 -0.1156508 -0.70354927 9.857681 8.114887 -4.979342 0.8819591 -5.0300083 2.0075986 -12.766608 -2.9764304 3.1883564 -4.9002566 -3.1744885 -3.4063761 0.5933035 -0.53764373 9.692015 2.790242 1.424639 4.826072 -2.706513 3.8073184 4.684142 -0.19449425 0.24562246 0.41846585 3.1656227 -6.621423 5.6008573 11.516683 4.531939 0.5736953 -3.112568 -1.3349829 3.131811 7.243388 -0.35610735 3.4766495 -6.390154 -3.366455 -0.12752834 7.128159 -1.9186274 3.250386 2.2378392 -6.9760075 0.9166124 -9.591951 -2.353119 3.6978183 -6.500462 -9.413254 -1.8527583 -0.4556135 7.4792266 -0.07968013 3.2176843 7.8229613 6.2535324 0.6611509 -4.208944 -0.6526133 7.172847 -0.20180191 -9.902302 -6.7415295 -3.672737 -7.527146 -5.37896 -0.29797938 6.253829 0.69143474 4.2519245 -5.0388117 -5.251774 -2.6241531 3.4245574 6.498409 -0.9972702 4.5282035 4.268252 7.5390697 2.782654 -14.855127 -3.697727 -1.702393 -8.627327 -4.823606 -2.4400003 3.5700212 -4.9007425 -4.041585 3.2595205 1.8094151 7.41026 3.2966309 3.6768248 -1.9332165 0.47229844 7.995779 19.655174 8.914244 2.9430604 -0.52470833 5.102199 2.0151083 -5.7919073 -9.184294 -3.4640903 6.2216525 10.036441 -9.852045 -3.254159 -3.7950864 13.072736 3.8345253 2.494836 -2.2398093 19.723694 -3.4567618 4.6238027 -13.208184 0.6439773 -3.822055 5.719953 6.4494543	Clarinoside is a naphthopyran that is 1H-naphtho[2,3-c]pyran-5,10-diol in which the hydroxy group at position 5 (furthest from the pyran oxygen) has been converted to the corresponding beta-D-glucoside, while that at position 10 has been converted to the corresponding 6-deoxy-beta-D-glucopyranoside (beta-D-quinovoside). It was isolated from the flowered aerial parts of the annual plant Mitracarpus scaber. It has a role as an anti-inflammatory agent and a plant metabolite. It is a naphthopyran and a beta-D-glucoside.
95827	-0.89670604 3.6535697 -2.6880143 -0.3317302 1.2875534 -1.6438284 -3.9545493 1.1634839 0.98454523 -1.0476664 1.8754255 -2.862328 0.088904314 4.3514276 0.6184855 0.11857973 1.7754568 0.47732288 -6.869985 1.5143151 -2.6075475 -2.0310166 -0.10959308 -1.8453391 -0.69832087 0.03276126 -1.4555166 2.3619933 -0.32277903 -1.8978449 -0.34741685 -0.61771566 3.9219723 3.7384856 1.5319016 2.9397454 0.7175909 0.7283297 0.93135244 -1.1073819 -0.92678916 -0.749457 -0.54829293 -2.5978734 -1.9291357 -0.13766626 2.4746265 -1.7416545 0.4810771 0.2485342 1.8196664 -0.49800533 2.463441 2.137906 -0.043171167 0.39062876 -1.0335239 -2.353956 -3.410603 -1.4559776 -0.5006112 0.8160997 1.3168795 1.3014562 -1.9643062 0.14717457 0.27233446 3.3527555 -1.8604391 1.9913307 0.9931394 2.2170153 -1.5546048 -2.3243833 -0.98693407 0.36390594 -1.3168124 2.1615767 4.7203145 4.4507575 0.40413922 -2.3519747 0.97079605 1.5727683 -1.1672536 -0.18345636 0.64346933 0.91822517 3.1521618 -1.7759706 -2.1486225 -1.3887014 0.09248178 0.7787678 -1.3286827 1.606727 -0.28465185 0.4516458 -2.2426853 0.10628204 0.34749103 -1.4345844 -3.204039 -0.7855516 2.3048224 -0.7706358 1.6406965 -0.41513073 0.10906619 0.93493766 -1.5450343 -2.283153 -0.9380249 -1.8511212 3.1842978 -1.2297026 2.0748637 0.60683846 1.5936613 2.5971482 1.5436164 -2.4920897 -4.870511 -1.299051 2.7360206 -1.3536222 4.3321056 0.15683492 0.38314426 1.5285761 2.3050172 -0.22105196 -3.9063518 2.198075 5.5804005 1.3706179 1.0650321 -1.0032876 2.496049 4.2255497 1.2019086 -1.9698701 -0.16523737 2.0512712 3.0815752 -1.9340477 -1.7401111 2.9893668 -3.9388788 -0.9698897 3.3706694 0.29022807 -6.305418 -0.6895143 -1.0391244 -0.6787182 4.2258277 -0.2498636 -0.8257233 -3.4976912 0.48007882 -0.0064955056 -4.3967543 -0.9663744 2.3732767 -4.25933 5.2543917 2.1916149 -0.76647 -1.303984 -1.64575 -1.435758 4.086669 -2.6026871 2.1340866 -1.5501003 1.0978178 -1.2711154 0.933351 1.1825557 1.2667115 -0.87869525 -0.5603433 -2.5750382 3.779187 -1.2306746 -2.8536685 1.8176347 0.6468284 -0.82131875 5.603019 1.1499316 -0.5507223 -0.98563623 -3.0587883 -0.48502475 -0.5269596 -2.6437783 -1.0205336 -1.8428868 1.5546381 -4.496158 1.4683471 1.0945498 0.28154033 2.5457704 0.45295668 -1.5881449 3.352407 1.2169254 -0.60647696 4.807515 2.2055027 3.1466174 2.8042688 1.0622802 0.2078951 2.1654558 -1.935232 -0.38408083 1.0501606 -6.4284787 -2.7273107 -0.60583407 -2.5619438 -1.9092985 2.2333996 -5.818389 1.5246115 -3.1425076 -0.5654748 3.4737942 0.78639746 -0.38189155 -0.41213024 1.1109763 1.3003553 0.29582 2.1175618 1.4125342 0.7225643 -4.2818093 -2.2256126 1.0599144 -0.41508383 -1.378669 3.650201 0.9047322 -0.5340799 -0.10348078 1.6722616 1.2385852 1.4820832 -0.09693808 -2.1000936 0.62657374 2.2508075 -3.2257018 1.1078857 -2.6636715 -0.3246283 -1.1197869 -2.3014393 2.5909736 -2.2999313 -0.81083274 -0.36074066 0.85374856 0.46253186 1.6593698 1.7327547 0.24833803 1.2716528 3.043755 3.8008022 -2.581519 2.3444698 1.0805182 -0.9211457 -0.8092707 -2.4329567 -3.279277 -1.3229427 2.4468703 1.5243019 -1.84876 0.8766889 -0.38248914 0.35367963 -2.6208265 0.8378724 0.46915096 2.0779316 -1.9329121 1.2661495 -1.2504735 1.0850524 1.4886166 -1.2246732 0.28674477	Chloridazone-desphenyl is a heteroaryl hydroxy compound that is pyridazin-3-ol substituted by an amino group at position 5 and a chloro group at position 4. It is a metabolite of the herbicide chloridazone. It has a role as a marine xenobiotic metabolite. It is a member of pyridazines, an organochlorine compound, a heteroaryl hydroxy compound and a primary arylamine.
11289	-3.872367 6.8569136 -2.154684 -3.417631 1.0674416 -9.897985 -8.75808 1.8061688 -6.142846 2.7393637 10.106999 -8.73628 2.5236847 11.026922 6.4741716 -0.9232565 2.5504832 1.5281273 -11.501682 7.2231083 -4.850108 -1.1205473 1.9009529 -9.555377 -0.31514382 -1.5635011 -3.4901075 12.136653 -2.6048572 -5.151882 -0.31015795 -2.1570318 5.9052444 5.1700764 -1.2970889 5.928307 3.201352 2.59015 1.2402955 -0.46748373 -2.7619472 6.0292783 1.0240355 -8.136878 0.72772413 -8.218094 10.124473 -7.7058682 -1.6237116 3.4685948 10.015154 -1.0432956 4.8801003 3.4299355 -0.7383613 -0.268967 -5.738333 -9.060167 -6.7660413 -0.2688437 -1.8352201 -0.6764314 -3.820917 3.273215 -0.489289 0.7283143 -0.58503807 -2.0772471 0.21324629 4.2769647 0.10866007 3.3446677 -1.3456807 4.2019205 -3.5176775 -2.4724529 -8.481134 8.061627 6.758033 8.883931 2.2127485 -6.1504216 1.121794 -2.218478 -1.2789873 -3.659544 -0.32045165 -4.588838 10.788279 -1.299214 -2.5711806 -8.444687 1.8866484 2.7645738 3.6858556 1.1705232 2.321298 -1.6860379 -6.796562 -1.5398675 -2.8458312 -5.0952883 -6.8842835 -4.512904 4.3763766 4.1138234 0.5105878 -10.38177 1.3970195 5.823874 -2.421815 -6.5633426 -7.6129446 -3.4677231 7.65736 -3.1013153 7.314333 2.5798936 0.0689356 3.5257275 1.1893252 -2.72236 -3.6267996 -1.3206881 9.847573 -8.54994 6.035907 6.7376733 -1.2979529 2.4136417 6.221382 1.5834696 -10.364886 3.640139 5.8306575 5.8173738 -4.9126463 -4.092693 0.70815796 5.111197 -2.9645355 0.76671565 -1.3772461 2.5502355 12.105337 -9.986827 -1.4615785 1.7529585 -6.3852825 4.57453 10.900339 -6.1329937 -13.129453 3.7998166 -1.2063193 2.4771721 5.184567 -0.76241714 1.8418593 -9.728267 -3.1772075 -1.8045853 -2.2434251 -2.7675207 9.016359 -4.9954467 13.869682 7.8743253 -7.6287985 -4.436313 1.4667474 -1.3383284 6.390824 -0.2950236 5.035999 -6.213944 5.320195 -0.7528822 -7.78377 -0.6473354 10.333311 0.68340445 -7.3924456 -3.3183315 4.7876806 -0.11684902 -11.368427 3.4176672 -2.1766574 0.40513945 7.7334085 -5.071154 0.18905228 -3.049149 -7.0038476 -3.2459776 6.190774 -2.3722062 -0.27578038 -0.6284132 0.5734315 -11.05879 1.9039792 3.7487628 2.911424 1.3950386 -0.48211068 -0.9503115 8.4609995 4.262856 -4.697976 8.74665 3.6428957 -0.50014555 6.691176 2.850299 -4.4152093 5.934279 1.3080807 -3.39579 6.9975243 -11.371903 -10.0019 -3.6787097 -8.731835 2.4070408 9.101819 -2.5667229 2.430179 -3.2748013 4.2869806 13.48076 0.8396599 -5.423208 -3.028584 1.6100968 -4.611818 0.18846256 -0.48672962 -1.0503606 0.24434692 -3.952935 -2.344237 0.6787578 -4.3300185 -4.3876853 6.4962935 0.14360005 -6.4876313 2.7802458 -0.13123758 7.372994 7.8323503 -1.7888509 -6.386602 0.37629607 2.1442254 -3.3079255 0.8718893 -7.658466 -4.2003984 -3.5521996 -6.8664823 4.129332 -7.795579 -2.162148 -4.32052 1.9969633 -0.11833884 4.5084896 1.8668458 -4.3438444 1.9137343 9.310677 13.293019 -7.3224816 4.456447 7.850446 1.8235564 1.0656958 -11.326965 -10.106084 -9.030425 9.408205 3.4698303 -3.2594125 6.8274584 -1.4635365 4.9020767 -1.7423961 2.377224 4.276576 8.916468 -4.729123 3.7838025 -3.8563638 1.54701 0.7799375 2.793398 8.8417015	Chlorotrianisene is a chloroalkene. It has a role as an estrogen receptor modulator, an antineoplastic agent and a xenoestrogen. It derives from a hydride of a stilbene.
118987331	0.30505905 4.9580035 -2.3007529 -1.6003227 -0.37776932 -4.913558 -5.6614842 0.8320908 -3.545735 1.9428685 5.2478557 -4.4694996 0.9440902 7.952387 4.5189734 2.6873896 5.1964445 1.5861391 -5.933936 4.853528 -4.672983 -1.2770603 -0.24851096 -6.1846046 0.979246 1.2474391 -0.97468734 7.4839797 -1.2203642 -0.70433944 -0.582581 -0.6213963 4.142276 3.9125307 0.58036184 1.789771 1.8012176 1.3823274 -0.82865804 -1.5736846 -4.0469775 1.1076609 2.761984 -3.5879545 1.5193048 -2.8559825 6.2564507 -3.9453557 0.34843138 3.847042 4.0222836 -1.009832 2.512728 1.1257167 -1.9563205 2.0888534 -4.622609 -1.591021 -4.280698 -0.13759327 -1.863965 -0.31097686 -2.06063 3.0923207 0.19478747 -1.1496778 -1.540267 2.1645906 -1.5070112 1.3757138 0.963271 3.946036 -0.75118226 -1.3534052 0.25771245 -4.109965 -4.713142 7.8349957 7.547855 5.133015 2.6452394 -3.4072242 0.692077 1.5692325 -0.036124647 -3.323044 1.1697247 -4.238834 9.956591 -3.3185966 0.18334104 -6.3721514 -2.041093 1.1425462 -0.42982614 3.2418256 -1.7703202 -0.08980637 -5.9288588 -0.7595665 0.6002249 -7.5901904 -6.902574 -2.215878 6.646188 0.66032934 -2.1861506 -4.4332943 0.8585896 1.2419032 -2.4111316 -3.4629605 -1.4013634 -1.6117158 7.466043 -6.4049177 1.95348 -0.30852035 1.7493155 5.753302 1.7014697 0.4542703 -5.603563 -1.7973387 9.487086 -7.4661617 5.2679434 4.3311224 -1.3997247 2.588169 2.4175668 0.6560189 -8.906488 0.82955474 8.445409 5.4014654 -0.65910923 -3.8599243 1.6505028 5.771896 -3.6367712 -1.28659 0.88579625 5.124006 6.8759727 -4.5551333 -1.974538 1.33189 -5.6558285 3.2583818 5.763462 -3.5826 -11.273729 0.95424837 -2.182042 0.245476 5.3948126 -0.36315387 -0.46939024 -7.7544885 -2.2116876 -0.42736924 -4.923819 -2.4581897 2.21068 -2.6171408 8.7958555 3.080476 -1.5307193 -4.7742424 -3.7319922 -1.3605065 5.645174 -1.9980166 2.4879086 -2.351533 0.49700737 2.0336285 -4.0049353 3.8155768 4.8977537 -0.45037967 -6.7995386 -2.0470128 5.2452073 -2.3583896 -4.279463 1.4498428 -2.2228088 1.2705026 6.1216593 -0.9941696 1.3623924 -2.1085124 -6.887229 -0.71882313 4.328911 -1.9558095 -1.3911135 -0.39075238 4.5980825 -7.4828105 3.6373272 2.4549007 1.0575514 1.015333 -0.5200984 -1.8901356 2.9823742 3.5082822 -0.2434398 5.9219713 0.47617623 -0.34675962 5.579058 0.97688 -0.7373916 0.75204384 -2.2106853 -2.9356306 5.2920895 -8.276766 -4.530574 -3.3046856 -5.7755136 -2.9659173 5.1079655 -3.0731082 0.31060553 -3.50729 2.6408553 6.347302 4.0199604 -1.2330136 -2.7859368 1.0170476 -2.8965635 1.9932141 0.47496793 -2.459308 0.1344577 -7.349059 -5.4240174 1.457207 -2.2011633 -2.154909 2.997619 1.0509995 -2.530107 1.886366 2.077277 7.751733 3.382103 0.35686314 -3.9513197 0.80142057 4.4171295 -7.088087 0.9518107 -4.4591093 -3.8011916 -2.3221023 -5.3714743 2.4793556 -10.038987 -2.416478 -1.6567428 0.46559182 1.8168931 5.1814394 1.8410444 -2.2898867 -0.3228965 9.01431 8.09585 -5.4698143 2.6955411 3.8141592 -1.3395286 -2.0912077 -9.265641 -7.269411 -5.5732646 4.9230003 3.9929972 -6.0549564 1.972678 -1.3566984 6.0589848 0.3576508 -0.16730262 -0.35600075 6.7061257 -0.7091429 1.7688925 -4.453934 2.9862366 -2.9976206 0.96587074 3.4186242	(S)-SKF 38393 hydrobromide is a hydrobromide obtained by combining (S)-SKF 38393 with one molar equivalent of hydrogen bromide. It contains a (S)-SKF 38393(1+). It is an enantiomer of a (R)-SKF 38393 hydrobromide.
91666426	8.910083 16.754263 6.724198 -19.493252 4.8856835 -13.703575 -8.89894 16.034456 -14.164061 13.055121 19.247046 -18.776394 7.8846827 -7.5219193 -2.4412186 -12.484249 2.5333238 17.792303 -27.80894 0.7249837 -12.821168 -9.409104 -0.20028743 -34.49527 -10.178966 19.505138 2.9391296 27.315083 -17.56235 -17.408989 1.4586151 -13.518594 -4.3987226 16.811506 24.271612 16.69971 -10.027403 37.586853 -5.3526196 17.777397 -5.134952 -23.09548 -3.7512167 -9.706578 -29.118195 2.1812093 -4.4817743 8.601968 -4.079962 15.728941 22.223953 10.810974 18.043732 15.847033 13.616997 -21.42283 2.3421643 -3.269378 -0.10515177 -11.41988 -3.4062095 -27.798796 3.2362552 35.343327 14.529784 2.4407349 0.80337787 -5.2754626 14.451355 -7.50287 1.697661 -2.6509483 -16.331795 16.005608 -5.7792964 3.9494984 -7.34993 18.62348 6.8443513 5.362281 -18.220787 -4.190842 1.2406706 20.016006 4.707094 -0.59222555 8.276256 8.823469 34.509842 -20.058876 6.493692 16.319519 19.721094 -3.0697298 -1.3656806 -3.9849958 7.843259 -2.5264368 16.374998 18.180391 15.534651 13.349442 -14.987955 -2.4328718 -24.830648 13.34203 4.967903 -0.14496106 11.297809 27.34531 -14.88994 11.821983 -26.396719 -4.910587 2.9760175 1.119903 -9.368133 11.250389 16.608047 25.874289 34.249317 7.6450515 -14.112506 -0.8966207 14.862267 -45.992138 23.911976 32.731503 0.57211936 24.512598 32.607185 -19.575058 -12.626564 13.850307 22.927008 -8.665255 11.840708 7.748481 38.331825 4.8974586 -16.275179 2.3343413 0.92733085 14.104802 30.286278 -44.32146 -12.175905 32.16028 -26.826588 3.0962582 7.6751804 -0.35462683 -21.981247 7.850749 -13.744583 10.229551 16.182058 30.605585 43.54629 -6.349041 -32.167046 7.668152 -17.23891 -19.606071 23.287498 0.46077684 16.728233 27.289602 -17.052559 19.737673 12.6275625 24.241863 -2.8122346 4.1288943 -6.871124 -2.4014482 39.247433 13.748359 -30.566568 -31.606945 3.773357 4.5689325 -12.826732 3.9228272 21.045813 13.534655 -5.325601 0.7585326 13.552482 22.24809 5.829151 37.656967 -4.890085 -3.453185 -0.2978743 5.7295437 7.7386065 17.535383 12.470069 5.380451 -19.32639 -2.2822871 11.328481 10.529758 5.6928906 -18.417873 2.4053092 -0.50672174 2.6261415 3.9547744 -12.934169 -0.5587219 14.753026 -26.52066 2.4744065 -3.6956358 -15.729497 -6.4077125 27.017275 -8.8022175 -10.341093 20.073833 -16.853428 14.462106 -49.9385 7.1259623 -16.025507 1.5828351 -16.02624 17.570223 4.027331 7.227048 -14.600087 -15.50797 3.5571268 2.5139494 33.678993 -2.5025105 -14.143256 -2.1470845 -2.2212157 -5.5338864 9.170907 -8.41303 8.366174 9.043362 4.671487 -6.643224 -10.321225 25.217989 19.38469 -2.709945 -1.8056512 3.6330783 5.0353713 -8.6074915 19.929907 -21.707766 -18.73352 -12.675907 6.6902347 -16.994673 -4.285877 -12.393357 17.400269 -0.31236956 4.7084403 -14.458977 21.715696 -10.953258 -14.599378 -8.660361 6.323245 4.6027155 4.05128 33.774372 -11.188466 -13.298126 20.248802 -11.196493 -13.824882 0.6309167 -11.121114 -5.63916 24.392574 12.554322 5.6485887 -8.080771 18.91836 15.433808 22.870365 5.092998 16.349375 -1.6030661 12.794797 -16.481054 13.324374 1.8497182 9.9508915 14.082177	N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group and the phosphatidyl acyl groups are specified as oleoyl (9Z-octadecenoyl). It is a N-acylphosphatidylethanolamine and a N-oleoyl-1,2-diacyl-sn-glycero-3-phosphoethanolamine. It derives from an oleic acid. It is a conjugate acid of a N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine(1-).
5461010	2.991335 3.1965733 1.9082568 -6.0985036 0.25356022 -3.4995415 -2.7484918 4.5105877 -5.3060403 4.1011486 5.3896317 -5.9822955 2.0745018 -2.3040347 -1.5576333 -4.4563994 -0.006061852 4.812259 -6.9816008 -0.70066434 -4.0129833 -2.8660522 -0.18088073 -10.659366 -2.118626 6.4774265 1.1388817 7.898511 -4.5665197 -5.2659407 -0.40774676 -5.198662 -0.6524799 5.1151304 6.7315536 4.8489704 -3.2178853 11.07146 -1.6214033 7.012601 -1.2815305 -8.075849 -0.03514972 -1.532203 -8.0528965 1.4364817 -1.8005089 2.0426147 -1.3233587 4.081111 6.268524 3.2157557 5.8641167 5.6425014 3.240482 -5.817505 1.1763192 -1.7236719 0.51627517 -2.6797357 -0.63475806 -8.32116 -0.30054072 9.975168 4.9775596 0.58107054 -0.15536234 -1.5585802 3.759722 -3.6821885 1.1442498 -1.4661223 -4.246464 3.2422593 -2.39114 0.66894 -0.91655946 4.607982 1.6062977 0.7425215 -4.918601 -1.8315942 0.57494044 6.1185756 1.4195652 -0.16935396 1.1854914 2.580778 8.406995 -5.16431 1.7884896 5.934724 5.242855 -1.3795415 -0.51229167 -0.8769464 1.0163748 0.09811533 4.0552473 5.2572484 4.11979 2.9166143 -4.369036 -0.8898623 -7.8456593 4.8968244 1.2578144 0.23338833 3.838681 6.907497 -3.9957716 4.45236 -7.818832 -1.9098278 0.35150796 -0.08249562 -1.3215129 3.096049 5.2325253 7.973008 10.7802 1.921481 -3.083475 -0.49384856 3.4398203 -12.871172 5.5147862 9.212107 0.14873737 5.7195387 9.588828 -6.8086658 -3.3259115 2.6016183 5.4477005 -2.2704906 4.0396132 1.5756737 11.40057 0.40082002 -4.9864388 1.2222766 0.68865263 4.6336203 8.346509 -12.694463 -3.8348901 8.452492 -6.6376467 0.77288795 1.0219957 -0.45038286 -6.9556646 1.8511436 -3.6069283 2.3985097 4.0790277 7.8173895 11.87017 -0.80610836 -9.586963 3.2607017 -3.7813625 -6.2611275 6.6362195 -0.2248654 3.2202332 8.2502575 -4.1804514 6.299461 2.9256496 6.6574993 -1.0429922 1.7492294 -1.5239828 -0.24725035 10.324275 3.6800618 -8.447524 -9.682243 1.9210422 1.6846032 -3.5764015 1.2418168 6.0482144 3.237032 -2.7534802 0.5535749 4.0070386 7.6618958 2.0874274 11.074218 -2.28248 -0.64599943 -1.0769067 2.2002385 1.9823772 5.5634046 4.4893713 1.1502727 -5.435793 -0.17833647 2.9496238 2.9615314 0.96414775 -6.3355055 1.0168431 -0.2024765 0.99346524 0.38160098 -4.3077326 0.14210105 4.541915 -8.265211 2.089553 -2.8917043 -5.192643 -3.3760896 6.652072 -2.7790534 -2.7724915 5.8327327 -5.001238 4.35338 -15.101065 2.1482553 -3.7821636 -0.30099964 -5.6066775 5.192084 0.513297 1.362141 -4.081407 -3.906994 1.3905729 0.47098005 9.584402 -1.1483694 -3.4544864 -0.17473337 -0.76658165 -2.2899582 2.094113 -2.050102 2.1928933 2.7997222 1.7372127 -0.7036995 -3.7817755 7.2038174 6.129994 -0.8410919 -1.4570498 2.1664388 1.6362122 -2.7838864 6.5344195 -5.5635867 -5.920699 -4.779737 2.3946784 -4.947746 -1.2413187 -3.3990965 3.6993382 1.1070172 1.1831222 -5.389741 6.8521757 -2.6198206 -4.859396 -2.82117 2.5233445 3.272328 -0.49005353 9.062601 -1.8566281 -2.1483727 5.0819697 -4.314385 -5.410579 0.64349544 -3.011614 -2.552089 7.1173368 4.1254187 1.6091223 -1.9273201 5.4884715 5.3429646 7.7300415 2.6633332 4.500457 -0.36943787 2.8664286 -4.7762246 4.3470216 0.39062288 3.524134 3.8578625	Petroselinate is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of petroselinic acid. The major species at pH 7.3. It is a long-chain fatty acid anion, an unsaturated fatty acid anion and an octadecenoate. It is a conjugate base of a petroselinic acid.
108	-1.572346 2.2613878 -1.0757204 -1.9307888 1.0464562 -3.1936312 -3.143388 2.222492 -1.8678832 1.5359447 1.0584466 -2.7483618 0.9738164 2.1200829 1.44459 -1.3629922 0.46988562 0.6325015 -3.6156332 1.668831 -2.8184671 -0.8120069 -0.21725255 -3.357742 -0.04834076 0.2054505 -0.40461063 2.9539905 -1.8848925 -2.8741934 -0.9353976 -0.8391683 2.0697422 1.427887 -0.65343386 2.2636886 1.8419743 1.8606972 0.51208913 1.6844283 -2.537849 1.0930953 1.809897 -0.7672266 -2.9851463 -1.1276603 2.8850446 -1.3870044 -0.7745954 1.1902134 2.397004 0.4775473 2.4675336 2.242837 -0.84238845 -0.0016555935 -0.7239696 -1.9197166 -1.8173295 -0.46693635 -0.14041683 -1.8382118 0.5452867 1.9080815 -1.3364198 0.7360129 -0.6100641 -0.40743718 0.4385438 0.77910584 -0.3412329 2.1047385 -1.4980391 -0.07192428 -1.1025829 0.18921682 -2.153133 1.437688 1.4047381 2.7503603 1.1419585 -1.3279685 1.3059545 0.5141182 -0.56974834 -0.45272416 0.83784825 -0.045579493 2.4089446 -0.81593305 -1.7204797 -1.582471 -0.060850434 0.521466 0.25322247 0.06272424 -0.8179715 0.5573915 -2.8163307 -1.3642948 -1.0713333 -1.1084551 -2.235656 -2.8088584 0.7003057 0.31813723 -0.2207841 -1.6216775 0.072432205 1.2364115 -0.81471217 -2.1452081 -2.655601 -2.0196805 1.5765069 -1.6171775 3.012883 1.9786963 1.0733074 2.303635 0.7459092 -0.6698675 -3.2056873 -0.64429134 2.9078012 -2.844342 2.7594833 3.0216842 1.4600321 -0.16594541 2.6175845 0.90409577 -2.9956768 0.9091455 3.1488338 1.3531177 -0.7284525 -2.2226384 3.3902328 1.8625361 -0.6560609 0.8201405 0.11326959 2.271753 4.3837533 -5.3510056 -0.78807527 0.7215696 -3.7163954 1.4816117 4.0985055 -2.0667286 -5.27102 0.0031753462 -0.653719 -0.007954389 2.3306644 0.82038534 2.3281069 -2.928352 -1.8586252 0.37118378 -2.126237 -1.6677825 1.1624631 -3.0521889 5.7955704 0.96635604 -1.0239848 -0.5434914 -0.38955832 -1.0546713 4.145542 0.019113626 1.1225213 -1.9516344 2.7121496 0.11871075 -2.286049 -1.1898606 3.5267808 -1.0729344 -2.4930787 -0.44239932 3.9560308 0.55894464 -3.3033872 1.2317616 -1.297367 0.46299875 6.0407515 0.19657306 0.19745058 -1.5076315 -1.7893993 -0.64671826 1.0573648 0.4358561 0.5372232 -1.5609059 -0.6814188 -3.4479334 0.3925561 1.8106862 -1.2669624 1.3966236 1.0645924 0.20364904 3.5076652 2.7318065 0.54747826 3.0163844 1.8778656 1.009196 2.8857193 0.19671005 -2.9189804 0.19242293 0.5897541 -1.0399232 0.7436926 -3.4645689 -3.7576158 0.27835083 -3.610706 0.9631351 2.3455436 -0.37754127 -0.6368436 -1.5877972 -0.544231 3.1508515 0.24584013 -1.2252285 -0.32663962 1.5625128 -0.06225665 0.2921065 0.16143228 0.39183825 0.24776556 -1.9772929 -2.3204186 0.5618796 0.95317554 -2.1798058 2.2948513 0.4770385 -2.8152707 -0.23618385 2.2630734 1.8469361 0.37460983 -0.96986663 -1.9860299 0.41572523 2.8205488 -2.4598045 -0.7891563 -2.6662822 -0.25040692 -1.781524 -1.9567854 1.4841943 -2.723539 -0.7045516 -0.977117 -0.67284155 0.84240043 1.466298 -0.31583664 0.27975354 2.1199796 4.3205223 4.734004 -2.0833144 0.63105285 1.2403941 -1.9216522 -0.2670978 -2.561652 -2.523672 -0.9712429 2.2203662 2.5430439 -1.9495218 2.2076275 -0.625394 1.7606263 -1.0708444 3.8889372 0.25332355 2.181973 -1.454966 0.14285031 -1.9630514 0.89419836 0.23014167 1.5336696 2.0064647	3-pyridylacetic acid is a monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids. It has a role as a human xenobiotic metabolite. It is a member of pyridines and a monocarboxylic acid.
16133838	-20.66357 45.588425 -51.554527 12.687547 -3.1920822 -47.76658 -21.854794 5.877392 -17.609982 27.184061 -9.552164 -66.65456 -9.703755 17.167896 -22.295008 -4.2910614 11.170796 23.979818 -71.72472 23.58061 -42.46341 -41.93128 -31.070612 -51.642147 -27.983027 39.516937 7.5673823 38.683186 -28.636364 -37.537342 -8.162033 -20.348701 21.506954 56.824192 45.593998 13.902944 -42.878727 -5.3418694 -24.553265 12.016661 -0.91865313 3.1871529 -14.804711 -0.5715186 -51.434177 -21.218058 9.253293 35.480015 9.216608 38.340317 12.984098 -6.2011685 24.74791 22.700758 -0.6763518 -3.8265176 5.21103 -4.406649 -17.597673 -18.720524 -2.5950162 4.540206 12.714943 38.680744 -30.479027 -12.501192 42.115578 60.361862 -9.243692 -13.098075 1.414274 49.9624 -49.965874 -33.2727 15.409204 -47.92112 -58.486835 59.614777 51.13599 52.64311 1.2389601 -56.934624 2.3664844 68.5433 14.837321 -0.43282774 40.055645 5.460507 78.788994 -48.746464 -4.796923 -20.96457 -5.898834 21.15032 -42.79294 41.255127 2.1105938 -7.926422 -23.325907 -2.0132961 2.4757566 -34.970825 -75.4438 -14.337124 86.50635 -2.7992618 4.361192 -18.377136 -11.512599 86.43785 -44.411274 -35.65743 -49.635483 -14.309246 73.46805 -33.953938 34.03879 6.2958283 30.253424 64.510124 29.401634 -16.33171 -79.84381 -20.180761 65.16451 -80.7487 105.756996 40.16992 0.8523003 72.11832 68.50267 -38.93513 -57.548515 56.12037 100.49561 6.2718534 37.638756 1.3511425 59.005978 58.10732 -19.303156 -30.146393 10.978402 63.375298 88.43363 -17.862896 -33.093792 68.66408 -60.479 -1.5787661 32.658695 2.7493172 -93.12266 -1.0524757 -11.21068 -20.422216 101.51242 24.482847 49.23316 -66.85894 -48.252422 11.891954 -99.008896 -23.205833 26.539835 -40.727795 98.91677 54.258408 -39.1432 -45.911785 -30.002182 42.988255 54.96617 -27.451916 -0.16387503 -39.804073 41.475567 82.26744 -39.95299 3.7404356 4.8478107 -5.5522566 -44.919918 -35.501423 52.13685 -35.496517 2.795197 26.350344 47.65571 -0.32195202 75.490204 50.18517 25.508638 -11.81996 -41.12157 39.12423 25.76572 23.011673 1.3698504 -1.4251866 -1.2615175 -68.7374 38.659035 56.179646 15.379072 12.424978 13.364201 -27.56544 2.2337182 19.407835 39.474724 27.373854 30.791143 -10.451156 52.748653 35.192204 -5.9101844 -7.8947473 -26.790287 -17.858807 42.71406 -75.10192 -29.611132 -4.829703 -84.45967 -40.939777 -2.4302723 -31.92913 -29.106459 -6.892895 -5.5283713 25.64606 3.4235764 -6.2000003 -3.724138 3.0329127 41.538757 3.1164875 11.507373 -12.949639 18.33328 -47.1821 -29.136122 8.219785 -3.149103 -35.554123 17.089489 -3.5701401 -2.0188022 17.263994 87.00104 35.380894 -33.8726 35.65454 -29.75456 39.06549 58.25522 -68.0653 -9.151352 -30.587133 -23.930529 -55.003853 -66.08093 7.724691 -37.75043 -10.009811 17.22272 21.340681 50.251644 17.511963 -11.207806 -13.610272 -14.207704 40.91463 50.870773 -23.777697 14.84426 0.12028753 -19.887653 -45.886173 -71.33037 -39.290836 -28.468832 20.742392 59.072357 -51.159733 -20.66133 19.123526 71.691 0.8547439 11.352648 -49.21566 77.83162 -8.525474 4.6984787 -56.837875 44.16558 -13.309628 10.8335285 29.110775	Omega-conotoxin GVIA is a heterodetic cyclic polypeptide consisting of the linear sequence Cys-Lys-Ser-Hyp-Gly-Ser-Ser-Cys-Ser-Hyp-Thr-Ser-Tyr-Asn-Cys-Cys-Arg-Ser-Cys-Asn-Hyp-Tyr-Thr-Lys-Arg-Cys-Tyr-NH2 with three disulfide bridges between cysteine residues 1-16, 8-19 and 15-26. Isolated from the venom of the fish-hunting snail Conus geographus. It has a role as a venom, a neurotoxin, a calcium channel blocker and a marine metabolite. It is a polypeptide, a heterodetic cyclic peptide, an organic disulfide and a peptidyl amide.
3446	2.924839 2.313962 -1.4527979 -0.80221194 -2.0809658 0.30447602 -1.6558452 1.0983287 -2.005354 2.8521123 2.494681 -3.568226 0.038612217 1.2551373 -0.80464613 -0.17120117 3.7920513 -0.43905342 -2.4152656 2.013184 -1.8548892 -0.9952313 -4.0688887 -1.1756806 -2.6085992 2.0355158 -0.20510535 4.3951893 -0.18118262 -3.4148366 0.35096067 0.32192895 0.51845026 3.390449 4.463685 -0.9057059 -0.69790006 2.0681417 1.2659485 1.455148 -3.8052697 0.6064011 4.5220685 -0.8576026 -2.5429544 0.9504877 0.50072783 -0.6043364 -3.0659375 1.0937014 2.0605946 -0.7042155 -0.70018363 1.1748153 0.06560752 3.1192296 0.83932716 1.6478556 -1.0353478 -1.2466123 2.8355865 -2.8812706 0.21441601 4.7223387 -1.530033 0.7013945 0.3650633 1.7659903 1.2643781 -0.68782943 -0.17270714 1.3927325 -1.4682198 -1.356448 1.0364854 -1.3238488 0.7634802 5.1336637 1.4053869 2.9284785 -3.1842897 -2.701179 -0.7932461 4.9439554 2.4523966 -2.6243382 -0.24228695 -0.995275 5.971507 -2.1178546 0.6028641 -0.8639745 -1.7038939 2.1200833 -0.97569716 3.1664624 -1.4918127 -2.2940056 -2.3059773 0.4718747 1.0380788 -3.4819548 -2.8023736 -0.2903814 0.7972478 0.9366743 -1.9367964 -2.0875046 -2.0006447 3.4686582 -1.2734733 1.5985893 0.33306012 -0.03309536 2.6734807 -1.6602746 1.190294 -0.5875357 1.588162 3.8978963 -0.7258676 1.5650043 -3.1534133 -1.196424 1.6005863 -2.9630144 3.4847662 1.7139937 0.3490184 2.527843 1.8681247 0.5274713 -5.2591405 3.012552 4.098821 0.99884826 1.4482714 0.97029567 5.4963684 1.7320412 -0.3067668 0.19871318 1.569955 3.6088974 1.3706367 -3.2266467 -4.55821 5.1202483 -0.67377275 1.8141274 -1.0964427 0.6606115 -2.1189916 0.9688314 -0.33714855 0.5087425 3.5032575 2.577979 3.1227803 -1.6336396 -2.5828652 -0.4323343 -4.132 -1.6989796 -2.9184859 -3.467422 5.677221 2.7828808 -1.3860617 -0.14921418 -1.6030143 0.4812123 1.5210158 -0.26401135 -0.35052782 -0.2230729 0.55083704 2.3289704 -2.8250325 -0.82091224 0.6251845 -0.5083509 -3.7747514 0.9845135 3.7691922 1.2061552 -0.55426407 0.15486625 -0.6086113 1.2947434 4.800611 3.6980324 2.9150095 -2.417244 -1.1162508 1.8862205 2.9340563 -0.103072405 1.6628935 0.4476015 0.28799537 0.5963115 1.7549741 3.6621737 1.3319124 0.8646005 1.8943747 -0.15169403 -0.6273801 3.534364 0.85529107 -0.3896158 -0.7401343 -2.1372445 4.3071456 -0.13174161 -1.519983 -3.5040653 1.3111665 2.9743977 2.9025114 -1.1199251 -2.156835 -0.14474276 -2.6096392 -2.4015713 -2.4567702 -0.21642965 -1.177744 2.3652854 -1.9868357 -0.46011394 0.27664623 -0.270712 0.5389086 3.0904129 1.6907557 0.6927576 -0.8058524 -2.8399246 -1.4368453 -1.6162435 -3.7107666 1.9651288 -3.1016157 -2.1419253 1.5703785 1.409873 -2.9695363 -1.2292316 3.717399 0.7830952 1.0800143 1.3008821 0.16108295 2.4063334 2.2612402 -3.3651676 0.08038539 -3.425487 -2.897747 0.21144028 -2.2344682 0.53642756 -1.4342779 -1.8733423 1.0857067 -2.1708434 3.5305457 0.48307344 -1.6415073 1.988136 0.4899487 3.3529763 3.2631893 -1.430584 -2.8769708 -1.3858054 -2.7985659 -3.1944907 -3.3892882 -2.8662598 -1.1385772 -0.72353876 1.1100808 -3.651392 -2.55957 -0.6216992 2.4971354 0.7353779 3.0561743 -1.3180919 2.6578927 0.8787279 -0.3018389 -4.0593276 0.9743246 -0.99820584 0.39486754 3.3085852	Gabapentin is a gamma-amino acid that is cyclohexane substituted at position 1 by aminomethyl and carboxymethyl groups. Used for treatment of neuropathic pain and restless legs syndrome. It has a role as an anticonvulsant, a calcium channel blocker, an environmental contaminant and a xenobiotic. It derives from a gamma-aminobutyric acid.
135563697	4.236128 8.040485 4.156031 -9.005295 7.05114 -7.614153 -2.9787555 7.554818 -5.6241145 5.014499 10.984896 -11.105661 0.8157432 1.0076424 -1.1939902 -7.227686 -3.280995 6.688865 -17.013912 1.4077853 -8.697949 -7.93025 -2.0039659 -15.498573 -7.5018735 10.714294 -1.1287917 14.640613 -8.669558 -10.180683 0.34458867 -7.111648 -3.0156336 7.7543387 11.750087 8.774056 -6.160862 23.003143 -3.040867 7.6249843 -6.3452024 -10.732617 -3.434462 -5.696406 -16.086145 1.5379319 1.2775253 2.1456747 -0.20069733 6.5021987 12.387534 1.88045 9.629273 3.8955276 9.756671 -11.251853 2.0536902 -2.33299 -2.911598 -7.1702304 -1.7613891 -14.630667 4.708427 16.499826 6.7274885 2.0490115 1.0339065 -4.320249 7.1281643 -3.6956592 -0.89002955 0.82764274 -7.831764 9.603421 -2.1969452 2.7607853 -6.732278 9.233485 2.1295729 4.764341 -8.438426 -2.7807915 -0.92039084 6.435378 1.5808357 -0.39640975 8.320609 7.1355047 19.395618 -6.601829 -0.16923915 7.2238603 9.274797 -3.1517122 -2.9081593 0.48995474 6.956439 -1.2934079 9.292475 10.600317 9.171581 7.524566 -5.8043976 -1.4772439 -15.208763 4.8998923 3.5644522 -2.7293196 6.517052 16.77136 -10.300024 4.514794 -14.022142 -1.8374498 7.127886 4.4407516 -3.4946635 3.7472823 7.487895 11.941743 18.22752 3.426071 -13.796915 -0.008165032 5.8011003 -27.426212 16.3392 18.399588 1.9973544 12.394574 15.716979 -10.473524 -7.941881 8.243446 11.481288 0.5646329 7.3715944 3.9703429 21.597977 1.9497795 -10.485892 2.5732925 0.29581273 6.158687 19.32931 -20.948233 -4.2561054 19.522514 -13.385363 2.7215765 7.910688 1.5926728 -12.982889 2.4583604 -8.293686 8.294441 8.65815 17.539988 23.370346 -2.047158 -13.638962 4.864144 -11.455125 -10.921195 13.121224 -1.1617694 9.736657 13.8471365 -8.322487 11.940616 11.442613 15.581292 -0.094150186 0.88965476 -3.6835697 -2.4421105 24.676222 7.4777355 -14.506117 -18.349539 1.2744001 2.7977133 -8.212031 -3.2132676 9.567528 6.1859975 -4.0140386 3.1931684 5.7674685 10.025253 7.203538 20.892344 -2.9358425 -1.2356375 -1.3937596 0.7205806 0.8815492 9.389933 4.4586663 2.6919007 -12.643009 -2.728606 5.500522 6.3341174 6.531546 -6.431744 0.41577977 -0.28521198 1.3668587 4.414046 -7.35327 -3.3477209 3.691917 -11.60447 -3.7928815 1.2594268 -8.3084955 2.440516 15.94934 -3.9870253 -4.7103252 7.7706213 -7.92972 5.6740346 -24.11796 -1.4382707 -8.0174465 0.39410454 -5.328823 7.682159 3.5338044 6.0804095 -7.824836 -8.569017 3.329346 0.8918249 17.754562 -0.21735209 -8.313766 1.2624638 0.5635078 -2.1701653 5.378696 -6.461326 7.7122827 3.4837255 2.7930765 -2.342806 -3.2442725 9.448212 6.0849876 2.040483 1.8530955 0.8056054 2.0884051 -2.5519948 6.91622 -12.49374 -8.579096 -6.388627 4.4203706 -8.276288 0.34988743 -8.110536 14.24862 -1.1415509 1.4980037 -8.21726 9.994649 -5.675843 -7.6459165 -2.6639192 6.2340336 1.5395662 7.6790915 17.791842 -4.7154055 -11.02447 9.145857 -5.0893483 -2.88958 -4.93424 -7.283086 -3.3742855 13.139423 3.3609245 4.608256 -3.693192 7.6929836 4.91305 12.331515 5.098502 9.898255 -3.509369 9.378967 -12.42768 1.0506424 4.0447392 6.8234234 9.424307	1-O-hexadecyl-2-(5-hydroxyvaleroyl)-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-hydroxybutyl respectively. It derives from a 5-hydroxypentanoic acid and a hexadecan-1-ol.
90659900	0.48252982 3.5637484 1.9726132 -7.191126 -3.2341774 -11.231125 -0.53526187 2.7875967 -1.1723241 1.26856 4.124199 -5.9681253 -0.87177145 -4.5000253 -2.3095317 -5.348894 -2.1625323 -1.865764 -6.0937047 3.4063535 -8.542441 -5.3500805 -5.1301475 -5.7409115 -3.901349 1.9458745 3.7230718 3.137187 -2.334327 -4.727567 0.80824333 -4.6199822 -0.13508937 6.674883 6.032741 2.6381488 -1.5770509 3.0380924 1.3908156 7.438883 -3.0493062 -0.47727084 -2.5499604 -0.6098652 -5.8450613 -0.74358726 0.620317 2.5065281 -2.8377812 7.5268908 6.5544233 0.54563016 1.5801506 3.6799908 6.319199 0.10452554 3.931935 1.2301612 -2.5551147 -0.69012296 0.50689024 -2.4308107 4.4292912 2.3528337 -6.142185 4.186687 5.8792467 4.2138534 0.65812 -0.80313814 0.63065934 6.564882 -8.691058 -2.017156 -4.426864 -2.1484609 -7.8365836 -0.11805738 0.22741777 8.198787 -7.6986303 -5.2046976 -4.4188805 6.2045174 5.095307 -4.8228154 1.145229 5.3675833 4.0633345 1.5714526 -1.8472248 0.7433701 -3.4818232 5.0248747 -3.8939447 1.189749 1.6130723 0.2663108 -3.4597745 -0.22998907 3.3126364 -0.62064195 -4.8263617 -2.6162615 1.2401476 -3.1562638 -2.4263155 -2.7932017 -1.6716461 4.575078 -5.1174603 -4.2524567 -3.257308 2.742843 5.47775 -3.6053686 2.1994848 3.8724291 4.4299755 5.0886006 4.2987413 -1.1130891 -4.1661863 -2.086322 3.9667518 -8.485504 11.587311 8.45237 -1.222939 2.1566675 8.395444 0.67221636 -6.346971 7.5282 6.3733993 -0.14953093 -0.15225516 0.140085 11.16942 1.4004785 -1.1546879 -4.611646 1.6854045 5.933848 8.108625 -8.05243 -0.7552619 5.929073 -5.505362 -0.9490349 1.146159 1.0416192 -4.1660323 -0.19658744 1.0534676 -0.7480957 6.6876364 1.6951126 5.9049106 -3.357865 -9.67767 0.16805774 -2.693071 -6.1660757 1.6772507 -6.7738132 11.041564 4.4320717 -6.553815 0.64303863 -2.2217553 5.9261928 2.029458 0.8710721 -0.5718512 -4.2652364 8.022897 9.602301 -6.6633644 -10.30545 4.3698072 0.3295898 -4.425409 3.2302346 2.8191786 0.012709498 -2.422449 0.657284 3.6236272 5.492808 7.8253765 6.2716217 1.840683 -1.6186881 -3.6866148 0.42270118 3.44037 2.7427545 1.932998 -0.3972914 -4.734539 -2.3033497 2.4828713 7.4845886 -1.4400818 -1.3027291 5.1800714 4.7080374 2.545062 5.010352 0.823828 -1.9728773 -1.3047866 -1.0017997 1.6980816 4.8492618 -5.0478277 -0.91314536 2.0500622 1.501125 0.5926895 0.7760529 -4.5217457 2.028522 -6.4523244 -0.68266356 -2.585201 -0.07619226 -6.147052 4.974332 -1.2353351 3.2768705 -6.1991277 -1.953149 4.313202 2.8542068 5.437546 -0.64925224 -1.1971507 1.5509408 3.5364802 2.0843654 -1.623594 -1.1389923 1.6035382 -3.8546004 -0.25950623 0.68666804 -4.433733 1.1451334 7.175734 2.3203053 -1.2202138 4.634038 -0.95934594 2.888478 5.2511663 -5.4550433 3.03697 0.13489033 0.898231 -3.868803 -0.27594218 0.7026751 0.8152049 1.1126459 2.1074953 5.067397 7.2223186 -2.3689733 -2.3794014 0.4633269 3.6526768 3.7518528 7.6005373 -1.8338673 1.4838477 0.06979166 -3.0517101 0.12471491 -3.6721492 -0.27907106 -1.3963552 1.5869391 6.11062 -1.7400327 -1.6682756 0.7369551 4.2926645 -1.740957 10.066164 -1.9358411 5.3060155 -5.095517 -2.0508125 -7.853798 -1.4989971 -1.702338 4.511867 1.9663137	Dapdiamide E zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide C; major species at pH 7.3. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide E.
24794348	1.4109637 5.3864546 1.0205758 -3.008124 0.13291967 -3.7454603 -3.0538647 4.377048 2.0241039 2.7138906 4.8770266 -4.167278 0.10078812 7.561763 2.2437854 -2.8470027 2.9783485 0.0024886131 -8.336838 2.9477806 -4.604034 -4.816498 -3.5374146 -4.0853844 -3.8460636 0.7585411 0.49935192 6.0692067 -3.36168 -2.1726105 -0.5832299 -0.3999024 2.4736857 2.631955 3.7987998 3.5650454 1.8899014 3.6081781 -0.9949165 -0.7042923 -2.949313 -0.26365033 -0.23110345 -4.425116 -2.7614515 0.847014 5.309772 -2.159141 0.14866744 1.4587413 5.233024 -2.281698 4.039338 3.2050018 2.7341871 -0.94731164 -1.4097553 -3.247241 -4.7919936 -2.7073843 -0.6318753 -3.2502477 0.9811229 2.7749832 0.40749323 0.5788718 0.12054509 1.123693 0.829692 0.8979938 0.47221953 1.1574008 -3.8272793 -1.1802075 -1.7236354 -0.20806924 -4.872459 4.094477 3.7785146 2.844104 -0.105668165 -3.3265345 0.542639 -1.7243942 -1.148646 0.84242034 4.1111784 1.6450986 5.8004026 -1.7953002 -2.9237986 -0.6908748 1.836065 -1.936514 -1.5237762 2.0896027 4.1686773 1.390277 -0.67395175 0.5091576 2.8628943 -1.6526453 -5.002584 -1.9375358 -0.56322134 -1.1714375 1.5618715 -1.3873079 2.7643788 1.6526141 -3.567386 -1.1177595 -2.0317621 -2.3933632 5.276841 -1.6333001 0.8727648 -1.7890646 2.8558884 4.227932 5.5106163 -0.010829046 -8.224576 -0.47541574 3.5193577 -5.4126325 6.3499637 2.9038367 0.46567717 4.2674484 4.107353 1.4876697 -6.1209974 2.8410723 7.9134717 2.870303 3.4856834 -1.3706018 7.852602 5.5511546 -2.006646 -0.2923951 -2.0365906 3.8335135 6.046597 -7.8306394 -0.548884 5.1956286 -6.335156 1.8201995 5.0898213 0.08057873 -9.831782 -1.3216127 -1.4068764 1.5288427 5.6549664 5.1421185 3.6239183 -3.8667321 -3.2935774 2.4831784 -4.5240297 -3.4414227 3.0863922 -4.638156 7.113081 2.0172791 -3.0857933 0.3226741 1.5603795 1.9535549 5.147229 -2.3241255 -0.9714819 -2.5403767 4.6044216 2.3399765 2.3405647 -0.505114 1.1539918 -0.47412968 -2.996335 -2.9303524 2.4611077 -2.59658 -0.42333305 1.8245549 0.83744156 0.5624691 4.352956 4.4107375 0.10216408 -0.020298809 -3.3907924 -0.49221778 -0.3579294 -2.9658625 -2.3763015 -1.3050071 -2.0075364 -4.6751623 3.3670259 4.760409 -0.21652296 2.2269533 0.53140736 0.10422571 6.1123266 4.6603627 -0.46845016 2.8898644 0.85896856 1.0499735 -0.6761131 -0.004068762 -0.21166277 4.499424 3.6728675 -0.49412358 -1.286202 -4.822474 -4.017187 2.5542226 -4.657104 -3.325171 3.7881997 -2.4085684 0.36993948 -4.051894 -0.42564738 4.813268 0.0013109818 -1.6421319 -0.38727447 -0.21500227 2.2016149 -1.9598455 1.3600038 0.23535898 1.478696 -2.6189306 -1.9756508 -2.3137422 4.8460712 -0.10684599 1.8789655 1.7003089 1.3993843 0.368609 0.9623073 1.4706572 2.1490262 -0.81379867 -1.624625 -0.6389362 1.3414594 -5.949086 -0.18049204 -2.6795056 0.073880225 -2.7085118 -1.3633268 1.4859724 -0.62230086 -0.48277354 -0.617126 0.59419054 0.12243679 0.73146963 1.3347156 2.5079145 3.4529545 1.5145414 6.825003 -0.13943297 2.3836005 -2.0639331 0.8757454 0.9843979 -0.7156969 -3.8500001 -4.946362 1.2250819 4.0648856 -4.9175506 2.2427094 -0.8476895 2.0819657 -0.3922262 3.053168 1.6586478 3.4135485 -1.8965106 1.8151536 -2.6343403 -0.7908277 2.7197835 1.4023844 2.901747	Pyridoxine 5'-phosphate(2-) is dianion of pyridoxine 5'-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a pyridoxine 5'-phosphate.
86583344	1.4233353 10.156033 1.541399 -6.635861 -3.6377265 -8.020094 -5.5762815 3.592313 -7.423295 6.2189417 8.261341 -7.7920284 1.4437021 3.1436083 2.051524 -2.8635614 3.1142893 4.198655 -14.529676 4.1383753 -5.159469 -5.243146 -1.7039919 -11.208813 -6.5058603 7.5239553 4.204203 11.95677 -6.2347703 -7.1879435 0.2575851 -5.7290845 -2.8174562 6.458687 12.269315 7.9749436 -1.7481647 9.440892 -3.8674634 5.7914867 -0.7045778 -6.982604 -1.051039 -0.7074493 -10.082957 2.6828825 -0.77016187 3.6313276 -3.1496568 6.6876802 7.39232 4.9980335 6.9052143 5.5682364 3.5615263 -4.7194247 -0.08190967 2.8977103 0.7009881 -6.2180467 -0.2212956 -10.841055 1.7083695 10.882595 1.7500161 -0.5383141 3.5556138 -0.27622128 2.7445784 -6.8428164 4.674487 2.3794885 -5.672913 2.7634876 -2.6217937 2.7241132 -4.9877753 7.9332113 3.5714264 2.4017472 -5.854706 -1.3934712 2.9605515 7.8772964 2.4378853 -3.2761753 0.2997896 1.398418 11.876135 -6.1597543 1.8900534 0.77219766 6.885693 -1.8821685 0.049964942 2.3323188 -0.96266 0.91162694 -0.7359648 3.5597148 5.884903 1.1940978 -7.3573346 -4.517417 -4.495391 3.1983795 -3.3382773 4.873602 4.140267 6.157492 -6.233215 -0.5365048 -11.166458 -4.7990413 0.53886986 -0.5389813 -7.567137 6.6625757 5.365595 11.176192 11.104569 3.299417 -2.1629806 2.3289347 6.7212124 -14.842938 9.174092 13.652513 -6.7589183 7.0275445 10.3158245 -4.3922997 -4.662215 1.2817829 9.043459 -5.8802447 1.7230699 0.29014942 14.778644 1.45192 -4.2628274 1.0958982 3.1426833 7.28484 10.240086 -15.866699 -4.2414165 8.550481 -8.175086 0.13513605 0.4991941 -3.1245103 -11.834891 4.0186477 -1.5774817 2.2831006 2.9279962 10.631313 14.551262 -2.7323503 -10.810969 5.8263044 -0.9245084 -6.814264 7.3098264 1.4500673 6.4645452 6.7782116 -2.4982617 6.560576 -0.10384116 10.224226 -0.11358234 -0.18630323 -3.4604652 1.9428052 14.024641 6.4279203 -7.7018113 -9.461823 -0.28195357 0.48649138 -9.352702 1.3971045 7.4181237 3.8009932 -3.1846693 -2.1936874 6.0843787 7.736246 4.311001 12.0227165 0.21244961 -3.3905387 3.1434667 6.277549 5.6142483 4.173466 4.921167 0.506674 -0.92366457 2.0622919 3.5297334 1.0659373 5.305868 -4.843769 -0.35805175 -4.5429735 4.680355 -1.9712297 0.8937565 1.9976159 5.340952 -8.09882 2.328713 -1.7074236 -2.3611667 -4.100713 8.261061 -5.044367 -2.9589303 6.8742924 -3.3698113 6.011636 -15.650762 2.8454387 -8.030356 2.48405 -5.068934 7.8897967 3.1001499 1.7037293 -1.3669368 -3.6194508 4.042367 -4.1371756 8.731009 -2.1548042 -8.561182 -6.3804398 -2.9169679 -3.0898914 2.1113877 -4.88028 5.581137 4.751626 -4.1843877 -2.450482 -5.259341 9.421646 9.4502325 1.8451687 -0.32449618 5.816566 2.9020326 -6.2172394 9.743983 -3.8376286 -8.407203 -2.9860957 4.418289 -6.1850247 -2.9813528 -3.924376 2.799308 3.3561635 8.688225 -3.333954 8.243076 -4.924777 -3.3147292 -1.5342615 -2.257661 1.4053118 3.8172362 14.108184 -1.9148452 -1.166954 6.1145115 -4.122322 -6.952737 5.332322 -1.4921615 1.7724673 10.188836 4.0911274 -2.0210423 -1.500652 9.679251 7.4785576 5.564016 0.6891822 7.205061 -4.629408 1.5099769 -4.1198916 1.4330449 1.5347513 3.7508137 2.5029035	(5Z,9E,12S,14Z)-8,11,12,20-tetrahydroxyicosa-5,9,14-trienoic acid is an icosanoid that is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid carrying four hydroxy substituents at positions 8, 11, 12 and 20. An intermediary metabolite from the 12(R)-lipoxygenase pathway. It has a role as a human metabolite. It is a long-chain fatty acid, a straight-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid.
56683003	5.0722146 7.702376 -0.38471654 -8.239599 -9.104152 -12.927277 -10.339726 0.9047517 4.285196 7.1945043 12.325866 -9.204958 1.9330826 8.572745 1.2707574 -1.3472078 9.70274 -0.9722937 -17.609982 5.669921 -4.851314 -16.294863 -10.843112 -4.913261 -11.7635145 -4.2052784 -0.3238445 21.530132 -1.5980799 -10.374528 5.147575 -7.09456 -5.8281684 8.001832 15.496385 0.39856476 -1.9612001 10.725276 -0.5807265 -0.57740986 -6.711012 5.9393797 9.284592 -9.35154 -4.9510317 -9.296505 -0.27371278 0.8617321 -0.6450051 10.985099 14.427763 -6.6307383 5.4496646 2.9799976 6.1157527 3.3902514 -2.3038921 3.9017844 -4.0973735 -1.3286307 2.4861667 -11.635161 -1.7195274 22.289444 -4.543899 3.7403278 9.317764 2.7534823 7.0996404 0.7179786 -6.9577045 4.5728383 -13.460098 1.8599964 -0.5386601 -1.553081 -11.905347 17.947445 3.5588806 11.868285 -10.681903 0.6930254 1.4388404 12.742127 2.2231731 -12.072698 6.848583 -3.3172615 24.136318 -6.223052 1.0147312 0.012850031 -3.935206 2.7042375 -7.517658 5.8819513 5.1213107 3.9367325 -3.4788213 -4.846222 5.345474 -9.958551 -11.697942 -3.800656 3.0751607 4.517426 -4.4269233 -13.709735 -7.13926 13.876608 -6.793512 -2.65122 -3.7786956 -0.84523594 11.708709 -3.6093144 -1.8555354 5.51403 9.899796 9.746388 3.8199124 2.5253048 -5.2031803 -1.5211546 8.692943 -20.887716 20.275114 11.419751 -0.6972667 9.778799 10.71345 3.3971465 -17.103342 11.993873 17.501501 5.63186 2.8930156 5.331041 17.129555 9.864246 -4.412456 0.6878623 -6.3161373 2.8217058 6.969599 -18.791653 -5.7607117 7.476712 -7.8234205 -2.159976 -4.5770535 1.1483811 -15.619265 5.793408 5.7402496 -0.9350006 10.242655 9.738235 14.251688 -7.334209 -14.158422 2.8173976 -4.575766 -11.9614725 -7.389209 -4.1421056 22.105782 11.512132 -17.061338 0.25750348 5.058633 14.833041 0.066220485 7.750794 -9.362173 -6.625063 7.3358526 13.1383095 -8.891313 -7.91171 -1.2329525 4.3396983 -15.226968 0.6710011 4.683255 1.3721726 -10.169874 6.993387 3.847136 5.4066 9.372039 12.236529 2.642007 -3.901309 7.353331 -4.7918534 12.947696 1.237078 1.5477018 6.739534 -2.3295505 -0.29613674 4.3522882 14.533297 2.4440799 2.5138512 10.020637 1.4919803 6.1002502 9.7180195 1.3650589 -6.2015004 -1.764804 -10.51822 -0.20551729 6.795441 -2.4441912 -4.123209 4.3156185 5.2752542 2.6203575 -2.5888305 -8.529105 4.331587 -9.850111 -4.0530415 -5.697563 5.9206476 0.39326578 7.1178923 5.4273605 5.5852957 2.261612 -7.0221925 6.5685997 6.577399 7.039408 -0.83278966 -8.277064 -7.905134 -5.6828656 4.1125774 -3.9887466 1.6182859 -1.7173533 -6.6685753 -1.0316205 0.98730195 -10.634753 -8.497412 5.7094216 1.5642282 -2.6950557 0.678548 -1.2438912 4.655362 1.4935787 -4.081084 2.0515027 3.2013826 -4.007447 -2.2066395 -3.0022218 -1.7343487 0.2133088 -0.93342006 -1.5022382 0.2252078 7.05246 -3.4724438 1.6693588 -7.8950753 -0.19460732 9.007944 12.891631 -2.2243152 -2.3890686 -0.7158617 -1.8411328 -3.7835355 -14.7329645 -2.9227488 -3.386811 8.529937 4.7088637 -3.5308688 -6.070284 -5.516033 7.6518435 3.1921732 10.960681 2.2397826 17.046293 -2.995701 -3.3770163 -21.950434 0.84065074 -4.0811934 0.758946 10.599004	Ajugatakasin B is a diterpene lactone isolated from the whole plants of Ajuga ciliata that is ajugatakasin A in which both of the 2-methylbutenoate ester goups have been hydrogenated to the corresponding 2-methylbutanoates. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide and a spiro-epoxide.
6108	0.01980555 5.1529098 -1.0785179 -1.8982413 0.41898608 -6.333336 -3.780094 3.2451344 -1.3120735 2.0484462 4.3585906 -4.075682 0.5125492 1.6899835 1.4238744 -0.8540147 -0.4744739 0.4714017 -3.9197595 3.1514404 -3.738843 -3.2525063 -0.30437982 -4.5554986 -0.8879867 -0.9143569 -0.6879154 3.0188437 -2.0229335 -3.1350183 -1.8714969 -1.7894491 2.0016944 1.7721186 -0.122855216 4.1623483 0.9816898 2.5101843 0.58686817 2.3701167 -2.3156211 1.1597718 0.70496935 -1.0945123 -0.94092816 0.15156966 4.500164 -1.7030405 -3.0085797 0.7441369 5.2049847 -0.41813475 1.5517099 2.8490355 0.4652242 -1.7639894 -0.8513128 -2.6871765 -3.0815911 0.635255 0.9388239 -0.5371783 -0.15675622 -0.38782918 -0.8688676 2.766956 1.5413413 1.2353182 -0.25297523 1.1089072 1.1395521 -0.5251845 0.0982025 1.20451 -1.8585943 -2.9063082 -2.5512953 1.9856578 4.9621325 1.6321028 0.45021635 -4.709573 -0.5506921 -0.33304662 0.4881744 -2.7501917 -0.85634947 0.59557545 2.3398716 0.9749643 -0.5296831 -2.2386124 -0.037113503 1.9628646 -0.2918988 0.6561567 2.2732916 -2.8201776 -3.891085 -0.36613262 -1.8838155 -0.50110805 -2.6415217 -1.670934 -0.113134176 -0.33775955 -0.41334867 -3.4006681 1.9537976 0.75315624 -3.1047852 -1.9363946 -1.809508 -0.82270634 2.1866736 -1.7998371 0.044374183 0.7770432 0.52969354 3.299962 1.5416892 -0.8921619 -3.273065 -4.003467 4.3431983 -1.5404912 3.2556612 3.8306408 -0.62262166 0.5782546 0.72603613 -0.68702537 -4.299402 1.8405014 1.143192 2.274814 -0.29480135 -4.615863 3.1812155 2.0810244 1.1745658 -0.45398006 -0.5587037 2.3960333 6.3208137 -3.2296727 -0.48745835 4.0935745 -2.1908376 1.0337595 3.9365053 -3.042257 -4.335664 -0.8927053 1.082982 0.43141323 3.034539 0.28529876 0.43362355 -1.6546137 -2.0989096 -0.43051806 -2.386729 -0.4948166 2.304801 -2.642034 5.7802687 2.778372 -4.545253 -3.289073 1.9053906 0.11321914 3.777287 -2.1241271 2.8294232 -1.1243962 5.879046 1.9236178 -2.9001155 0.67290443 3.5693657 -0.80550337 -4.4665303 -1.0214715 0.7632402 1.4233927 -4.520499 1.4757586 -0.3604821 -0.31252804 4.5841255 0.48211253 -0.36304873 -1.4501826 -5.8366623 -0.9475011 2.9273024 -0.12248495 -0.9564195 -1.0333153 -3.33013 -4.98064 1.2986277 3.025488 0.51483965 0.3617591 2.3735986 -1.5556425 3.8274899 3.658718 -1.8155465 4.0137324 0.21491773 1.4342732 2.9101875 -0.8216682 -1.6976035 -0.031388782 0.55631 -1.9089713 1.0987843 -2.3936033 -4.8316054 -1.4839904 -2.7264547 -0.025729977 5.5276923 -1.6748943 0.9860758 -2.6619587 0.6184539 6.020557 0.60370964 -0.74578035 -0.13678446 0.3938163 -2.7903981 1.1775457 0.7717876 -0.0077451076 1.1744646 -2.8753064 -2.567446 1.120325 -0.124346904 -2.7603486 3.9498162 0.86388886 -3.6855264 2.131341 1.3092693 4.4904127 3.4011977 -1.7846522 -4.124815 -1.2844272 3.1271338 -3.212773 0.7998911 -4.732323 0.28099874 -2.087763 -1.305187 1.6215183 -3.5279477 -1.4477384 -0.2811095 1.402316 1.4463874 1.880337 1.3135772 0.8816256 2.9934907 5.5664406 6.5198174 -2.408428 3.149763 1.7492704 0.7746001 0.16236845 -4.7563 -3.002965 -1.7025044 2.66667 2.2054596 -2.1413903 1.9146743 -0.6566068 1.4726546 -0.33827683 4.0909133 1.3444173 3.0800474 -2.565827 2.8630395 -1.3872548 0.72682 -0.7354783 2.398579 3.1145496	4-nitrobenzoic acid is a nitrobenzoic acid having the nitro group at the 4-position. It derives from a benzoic acid. It is a conjugate acid of a 4-nitrobenzoate.
24796788	-0.29270297 0.5729934 -0.37816527 -3.515701 1.1092732 -4.3025484 -1.1722152 3.3400576 -2.0709996 2.1963162 4.0173717 -5.6643095 -1.0298635 -0.1107511 0.88270867 -3.543386 -2.3856583 -0.44500896 -5.4645066 1.1738857 -6.159692 -2.661377 -1.3254642 -5.741335 -1.1100231 1.7062638 1.3625087 4.3083587 -4.546158 -2.64528 -0.42387092 -2.7218776 -2.0051694 4.6255946 3.1898954 3.68223 -2.7498028 5.2695045 -2.7084506 2.2135096 -0.73122084 -3.7289786 0.18520819 0.45344308 -5.9930863 -0.4549694 1.7657943 0.15951388 -1.2740552 5.02993 3.0631137 2.0725505 3.708341 3.3357162 0.8485817 -1.4595182 0.41382176 0.2976023 -1.0241628 -2.9160297 0.47490203 -3.8241765 1.9593655 3.547055 -0.57993436 0.65024495 2.079 1.3186283 0.7343465 -1.0427574 0.40024424 -0.3364544 -2.9779873 1.1902543 -2.0698028 -1.809008 -2.752963 3.584754 3.1084902 3.5358124 -2.2420714 -0.9669136 -2.094246 3.6502986 1.131499 -1.4136497 -0.79587317 1.9324378 6.764325 -1.641442 -0.048949033 1.7547364 -0.56709033 0.67842793 -0.26110223 1.2334431 2.619057 -0.4883958 0.096003816 4.4422293 -0.6747071 2.3145938 -3.127533 1.2508241 -1.9776922 1.0156964 -1.7100551 -0.53544736 1.3521168 3.923689 -6.6581554 0.52547497 -2.9524336 -1.331521 0.96179557 0.025764782 0.34760192 2.09557 0.17780119 7.313375 5.7272086 1.5291303 -3.4908907 -1.3903098 1.6254479 -5.418151 5.204771 3.507534 0.3909205 2.8316312 6.5350227 -3.6614468 -1.9571064 2.9451866 1.2851387 -2.1686113 2.922569 -0.0003713295 6.0608435 0.81454897 -4.1141167 -0.5730561 -0.2491189 2.008543 5.833911 -5.628222 -3.222532 5.0265336 -3.1350617 -0.67839205 2.0066783 -2.5846963 -1.3565794 0.9881846 -1.355423 -0.5519709 2.1244104 2.3601105 4.989992 -0.3666201 -3.141911 0.42037007 -3.9656692 -2.1706724 3.1466022 -1.1875861 2.620386 3.0232546 -3.6308012 0.87332195 1.9884447 4.3850646 0.16153996 0.59489137 -1.2725718 -1.242333 6.16587 5.3800836 -6.0292253 -7.184413 1.4875822 3.036266 -1.9574314 1.4717553 3.1039176 3.447114 -0.14001882 1.6977197 2.358976 4.738099 2.6769116 6.4638734 -0.05749309 0.17135826 -1.1097268 -1.614853 2.1496446 3.187521 1.299315 0.09083549 -3.120909 -3.595334 3.5253756 4.942111 0.18203145 -1.4091978 0.9251608 0.6813043 1.4175432 2.3408444 -2.8447254 -1.0473549 -0.41706756 -2.5740733 0.26522413 0.0681787 -2.0919478 -1.2019181 0.72379947 -1.2263117 -2.3077645 1.1722236 -3.7028885 1.8499637 -6.1786737 -1.1410784 -1.1286525 1.9414215 -1.929595 3.6051276 -0.46628752 3.1042979 -3.106405 -0.9175705 1.7804863 -0.03092751 4.4832706 0.15778974 -1.714871 -0.24323425 -0.5643811 -0.4114355 1.254822 -1.1048455 1.3199492 2.3327336 3.1292489 -1.8937907 -2.4963608 1.5053109 2.5834923 1.0000366 0.91441727 1.1661723 -2.4435349 -1.8550878 2.3779843 -2.5869434 -1.4337027 -0.9763012 2.068203 -2.4382908 0.12042072 0.284821 2.1252909 -0.39382398 0.9235399 0.25552168 3.0649505 0.5825084 -0.4124666 -3.1340313 0.6702044 3.7271845 3.7632086 2.094275 0.7792746 -1.0197495 3.6182091 -2.414542 -4.253642 -0.76758105 -2.2639363 1.4916174 7.3993387 -0.61356074 1.5288477 -0.020047393 4.6345096 2.2558517 6.906196 -0.009556338 3.8647728 -1.9129788 -0.3848833 -4.9051776 0.21688664 0.53914154 2.5936487 2.323116	(7-methyloctyl)sulfamate is an organic sulfamate oxoanion that is the conjugate base of (7-methyloctyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (7-methyloctyl)sulfamic acid.
9831416	5.2110896 10.245915 1.9634771 -6.1219573 -3.0663028 -5.2488427 -8.800401 -0.4447698 -13.083038 9.632769 17.552982 -6.420758 6.7922006 2.741105 2.4711843 -3.898097 7.707093 7.62629 -13.249416 3.3103948 0.9397243 0.40901673 2.175307 -8.3018875 -6.890133 4.4085073 1.7100661 13.075691 -5.465105 -6.809828 0.4290692 -7.00277 -6.3049774 4.172578 16.856602 8.146124 0.6583904 9.762691 0.94836533 5.9952617 3.395719 -10.129861 -3.0256577 -2.6185458 -8.841081 3.1807418 0.1463421 2.028943 -3.8621519 4.912699 10.63432 7.044013 8.332902 7.067117 2.7513928 -6.3553166 -2.489724 0.74660623 -0.3632209 -4.52977 0.38513622 -10.928665 -2.1609988 14.648904 3.589637 1.9430084 2.9130225 -0.3323404 6.4729805 -12.310711 4.9768906 -3.3710046 -4.5411425 1.3743067 -0.6928535 4.8988624 -4.1801763 10.927883 5.4428177 2.980579 -3.8505561 2.3782504 3.4045725 13.588129 2.8718748 -0.26238212 -2.4985323 -1.1647896 12.842655 -11.1708765 2.8535998 3.435069 10.020826 -3.316127 -3.077835 -1.0129853 -0.35251626 1.6252666 2.7197378 4.1787033 4.2793355 0.28824842 -5.8604465 -0.7431476 -10.271846 6.9702387 -0.17667817 0.03294906 4.7960052 8.9839735 -5.113586 0.33819047 -13.745149 -6.504134 -2.0341556 4.377116 -10.517655 9.992991 7.798707 9.301602 16.55175 -0.8180884 6.5249014 1.0632952 12.677946 -22.766634 11.325872 15.926582 -5.503676 14.137161 11.51034 -9.3254595 -5.5354953 3.8108268 9.962723 -4.359879 4.445689 0.4142673 12.055272 6.745086 -2.7782764 0.09113829 3.11555 4.1091065 9.634293 -17.577654 -4.076411 11.241525 -8.857574 -1.2099403 -2.0038624 -2.2972636 -12.1024475 2.5508099 -2.7863932 1.7287145 -1.2462214 9.978442 16.885355 -4.821143 -12.94784 7.2423396 -1.4943805 -5.199336 11.635421 1.8478589 2.245679 12.952273 -4.7067156 6.429989 0.44930375 8.445489 -1.0116323 5.8218284 0.30968657 3.1198897 13.517107 3.214254 -7.3265634 -4.1647644 0.30281168 4.1882625 -4.7918 -0.342692 8.642049 1.6164896 -5.025121 -1.8348315 4.3894258 7.334993 1.0533744 11.889028 2.2225313 -1.9472727 4.703424 6.5196466 8.585552 4.3595867 6.8316374 4.365658 0.91754246 2.4587324 1.9659368 -0.7705651 4.53924 -5.2945657 0.98330283 -6.455358 3.434719 -2.8439927 -5.4393353 3.522386 10.091105 -11.173149 5.2163806 -3.8494687 3.3428855 -9.877076 6.625326 -4.5037045 -4.893071 12.318326 -8.04954 3.8913589 -19.11746 7.42519 -10.204495 -2.7650633 -5.303521 5.1117506 8.155166 1.9733844 0.056418426 -7.997276 3.9096797 1.8934017 12.418744 -4.205499 -10.1048765 -8.483921 -3.239365 -0.78476626 2.9323092 -2.389192 -1.9850209 5.5733094 -2.468667 1.214818 -4.626097 15.629621 10.511833 2.5212348 -1.4940902 0.41382933 6.291392 -7.2288275 11.302742 -1.7181957 -10.79634 -7.2078867 6.3511243 -4.5565376 -6.414722 -5.711774 2.81187 2.2295487 8.192038 -4.308758 10.167211 -2.2051632 -5.904918 -2.7956305 0.028593257 2.8465898 -3.014295 15.09885 -0.5036404 3.200248 10.733807 -5.6384296 -8.504636 8.642234 -4.875221 4.507404 8.227017 11.342435 2.8052356 -8.032328 7.493878 9.421275 4.6860642 2.5775397 6.237464 -1.2368644 6.310047 -0.19517589 2.4025483 1.4280587 -0.8934235 1.63861	Ethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid with the hydroxy group of ethanol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
16211218	2.3906808 2.6293588 -3.0700717 1.6224116 -0.79572815 -8.110377 -1.2134597 2.5291734 1.7813731 6.2760344 11.210445 -7.8934345 -5.750506 3.3529146 3.0670042 -11.041417 -4.555172 -3.4679615 -8.921087 5.0090756 -11.019534 0.44005364 -3.2233903 0.18765646 -0.88184583 -2.4659483 0.17155933 -0.5275609 -8.720025 -1.0326525 -6.2126036 -4.2655888 -1.3785605 6.359244 0.99970347 1.6833179 -3.5882187 6.5841527 -2.4960535 3.7352197 -2.9102957 -4.603788 -0.39733696 5.149875 -2.1384284 3.5816793 10.814503 -9.678965 -9.839412 0.7254358 6.375508 2.683399 10.234877 8.266644 0.9131124 7.8390565 -5.1087003 1.9815202 -7.431554 -3.6403432 10.40195 -1.2768412 -1.9954363 -3.3418427 -5.8063407 2.0267448 4.77051 8.038655 -0.865095 0.73739535 4.009575 -7.1651382 -3.4778998 -3.682404 -2.046075 -8.045153 -3.7985983 3.1803436 13.067617 8.938079 2.8241048 -7.9783497 -9.793139 3.3244977 -2.7114224 -5.6423855 -3.8506846 9.566339 6.2341857 5.8365884 -0.5927034 -1.3907471 -10.890934 2.0909727 -6.7511377 5.858052 14.753302 -4.23808 -1.3457425 5.2283 -2.2128992 -0.8205551 -10.219211 4.170659 -0.9458194 -2.9871852 -1.7554381 -1.7613896 5.1570535 -2.431482 -15.99803 4.2125106 8.54152 -2.4095292 8.009919 4.342826 -0.29841846 -5.658183 -4.239846 8.163039 10.821527 -3.7449124 -10.2146635 -7.722266 1.023483 0.2980094 7.152077 -2.6288435 1.5930833 3.8657837 1.061856 -1.685142 1.1315837 1.4612114 0.10291231 -1.8765175 15.587608 -4.5298166 2.3882453 1.4646344 -6.0026546 -0.6941422 -0.14334603 -1.8873413 10.437996 4.502363 -4.6762586 7.9566145 3.929792 -2.244759 5.735584 -7.085217 0.8575151 -7.1756325 0.23725472 2.8682125 5.776226 -2.4607472 -2.2758875 6.9602036 0.82581687 0.65207124 -9.213224 6.857036 4.2657456 -8.385303 5.6010456 -0.26902837 -7.600794 -1.7496238 7.1488423 1.5788074 5.949827 -0.25280073 0.5157979 1.944588 9.245425 11.461704 3.4394724 -3.34429 -0.9736495 10.770518 -3.0353281 -4.2426972 -0.94072604 2.9133723 -1.5545805 5.2041836 9.449255 1.1613601 7.2731004 10.924831 3.9150777 7.1467395 -8.8193245 -3.450241 9.892643 0.74169374 -1.8347847 -0.05322975 -5.9638834 -13.616272 10.340743 12.916357 2.2465925 3.565318 1.7371058 4.2454467 7.013737 13.308211 -8.899613 2.8333309 -3.445474 2.5093362 3.943815 -2.9339378 0.14647341 -2.356784 -4.4632926 -0.7941202 -3.892453 -9.476556 -4.006602 5.467919 -0.9279728 -12.486783 3.918878 -0.6185261 6.2046022 -0.6211748 4.3340592 11.587942 1.2593178 9.3824005 2.2593608 1.283542 2.6226223 0.5970366 -1.4358736 -1.061668 5.8619585 -8.085091 -7.04654 2.1201634 -1.2780699 0.12185007 10.243028 0.15947494 -5.1411824 -2.9763718 -0.18356958 5.30361 5.15892 4.89802 -6.423296 0.25528997 0.33538157 -6.7250443 6.333432 -0.22351903 5.6863794 -1.9266181 6.586616 3.7419524 0.38292593 -5.870389 -1.0362688 4.7529807 3.4603631 7.5498004 6.207329 -0.3621926 5.5603437 13.15764 13.3785095 -3.438651 9.3027725 -2.05595 1.6012802 -2.866794 -5.3796196 -8.42606 -11.421504 6.6589246 16.611902 -13.360464 5.220805 -1.5811735 4.9188952 2.590561 16.706322 -9.088765 12.034253 -5.7923255 -1.2437695 -8.597302 -7.4004726 4.210907 13.727853 -0.72577095	Cadmium sulfate hydrate is a hydrate composed of cadmium sulfate and water in a 3:8 ratio. It is a hydrate and a cadmium salt. It contains a cadmium sulfate.
46173737	0.8973 16.221043 -1.5616584 -21.55678 -8.302798 -26.091503 -4.7939653 13.287867 2.4895031 23.713034 17.360836 -17.142569 8.084736 13.965567 13.733645 -19.922974 16.764858 -4.3295784 -51.630478 -3.024703 -4.7922525 -26.785341 -21.893265 -27.44907 -19.108791 -0.8040763 9.349571 46.26099 -12.224782 -21.533813 -2.5284507 -1.4257925 9.483482 14.000958 39.87136 12.127352 -4.1088777 22.172283 2.5833046 -1.0131121 3.5566406 -3.927926 -3.2447863 -19.087 -25.966257 9.551561 0.36023504 10.576808 -4.0859585 28.79171 26.774488 -12.582398 30.093079 24.34053 28.746967 -9.55833 -11.327504 0.7693661 -8.344256 -20.750984 16.88184 -22.767048 5.7403975 34.0214 -16.197113 9.890106 10.984726 -6.3251324 21.738976 -6.6437798 13.808175 15.796972 -40.296406 11.311113 -7.547197 -2.160556 -32.927883 17.22621 9.823211 -9.773662 -23.807678 -6.5261817 -12.271985 12.807287 8.223397 -1.7567554 13.922508 -2.7238867 25.220327 -10.17567 -4.6401896 8.895577 24.944868 6.4867864 -3.891979 -4.901542 24.946108 1.4976283 12.296956 -6.5579453 18.947195 0.34615806 -31.198267 -12.054865 -5.9261923 14.238998 -2.8611047 -3.6661537 17.562593 19.090626 -18.121096 10.753518 -25.276577 -5.2933683 6.370373 -17.665657 -16.005886 12.494795 23.772036 36.529953 32.131226 7.1907954 7.0670857 8.384373 10.872586 -55.690323 38.273792 31.21062 -15.091921 31.479605 16.093863 -0.7748502 -35.43812 30.46627 43.40262 -3.2398233 4.8799553 6.2790194 60.894024 35.486996 -24.114931 0.14315146 -0.9608868 22.656073 36.170425 -65.62078 -13.298237 26.571756 -48.0796 7.9749594 -4.13814 2.8565094 -49.00202 19.700304 9.520085 1.2954733 32.748714 42.04827 58.635292 -20.497114 -52.216187 10.898098 -18.634918 -23.172255 13.5197935 -6.0895877 30.636915 32.348232 -28.65794 6.271167 19.08879 36.84902 5.203885 6.9999933 -18.579012 -9.355505 44.587025 33.25968 -15.37272 -16.202347 -9.168152 2.71432 -27.37107 -1.85576 24.459917 5.4769354 -7.8451014 -6.09764 4.030329 4.322723 8.202631 38.799484 14.328215 -5.628745 2.8601494 12.002975 20.359789 2.092981 5.237056 13.634022 -5.1888385 -1.026616 19.17481 26.259684 3.161399 -6.055511 4.573297 -9.066691 8.545291 11.134354 -13.617608 7.519373 -5.57966 -25.806479 5.911317 0.89413285 4.5356393 -1.2450883 28.358437 -9.81892 -4.6674147 22.154665 -19.307657 20.56471 -35.834526 5.9852343 -19.038624 10.128894 2.496926 11.4451065 3.204829 9.610193 -10.449369 -14.328966 6.218835 4.6978526 21.44033 -16.026407 -24.27778 -26.323263 -5.9661994 9.656232 0.45545563 -13.31013 3.6432548 10.650031 -0.21774103 -7.1330366 -10.691653 20.234837 11.872487 0.6460194 -2.5294554 7.959919 10.484527 0.68376064 13.269314 -30.188223 -14.075217 -3.7525513 -10.683664 -32.574074 -9.267811 -1.5821126 5.7171645 13.072595 17.43408 12.862742 20.427284 -10.064457 -11.841326 -4.3208756 14.036578 5.586996 15.869077 32.879616 -4.6098475 -6.8767343 17.2474 6.2297354 -23.883503 20.82425 -16.204994 -5.5413074 25.0348 -13.212695 -7.3285522 -9.325208 36.759182 21.092863 26.012651 1.8166118 28.451012 4.1587834 3.1962109 -28.428368 1.5406575 10.0105 15.292909 10.205066	Beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate is a beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate acid of a beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-).
11344809	2.5548232 3.0436993 -1.2208487 -2.514281 -3.288892 -2.4449973 -2.7641535 0.76568913 -0.04852026 4.9820895 5.2590747 -3.1630342 0.70805687 6.051914 2.9047873 -1.3350166 6.4460073 -1.6521262 -7.0308003 3.4317675 -0.32438064 -7.629643 -2.9910636 -1.729375 -3.5950701 1.5044094 2.4420044 7.3820443 -0.36537364 -5.086903 0.28145504 -0.8721473 -1.2793546 4.2004843 7.0104795 2.159452 0.27864152 2.5635726 -0.9936181 0.16480461 -0.746678 3.0765724 4.883807 -2.563053 -1.3046134 0.0892597 -0.19939527 -0.35453987 -0.3309876 3.248969 4.9883246 -2.970282 2.531569 1.1391263 2.057804 2.339464 -1.4372882 1.9756442 -0.34979832 -0.8646356 3.7015648 -1.8645169 -1.291007 6.005106 -2.9981143 -0.3722968 1.5388156 3.8230717 0.3007403 -3.6438708 0.6775512 1.4884683 -5.996363 -1.1367979 0.73818445 -2.0664515 -3.2760603 3.8224208 3.3273528 2.951314 -2.5706968 -0.5353326 0.5481502 4.7141757 1.6909878 -2.0330467 0.009050697 -3.9625196 4.772839 -2.1214387 0.76758075 0.90619993 1.0866061 1.7555001 -0.85087484 2.0367296 1.5692888 1.5253191 -3.1070707 -2.304952 2.4330199 -5.322486 -3.2058692 -0.16859423 2.4855292 2.3048282 -2.1276457 -3.25477 -0.07410891 2.8241427 -3.3727944 1.9401231 -2.6748178 -2.9562228 3.1831899 -3.284977 -0.34093633 1.8644897 2.6646209 4.553754 2.626279 0.5062151 1.2005482 -0.9513325 4.31163 -7.312701 5.5656834 2.1480827 -2.351209 4.365632 2.1954174 0.94818217 -6.1442413 2.5177684 5.002237 1.3293825 1.1407449 0.9280159 6.6420307 6.251876 -1.1450887 -0.25188875 -1.6080315 1.9500678 3.7665915 -7.144411 -3.7484202 3.3571143 -3.366525 -0.5969002 -2.3872294 -1.1970953 -6.0056863 1.838706 2.4344866 -2.0959468 1.9522185 3.3887453 4.3811736 -4.2002935 -4.0152326 2.376581 -0.7439893 -1.826236 -1.0089602 0.59618115 4.2476873 4.4401226 -5.8033547 -1.787997 0.8339782 5.749766 0.6777932 1.95155 -1.7641399 -1.5063872 2.133348 4.7600718 -0.2400343 0.22553746 -0.24646461 0.9805493 -5.1845207 -0.28972897 0.90933174 -1.1914594 -6.073173 1.0984826 0.1768647 0.84018016 3.6708083 3.3020108 1.4710196 -2.0346212 2.7785838 0.9544754 4.054366 -1.4675776 1.9324553 2.2196243 1.1684854 0.107545756 0.9224249 3.6273894 -0.9078515 -0.25826317 2.6307452 -2.1274133 3.34268 1.7224911 0.26486135 2.273324 0.28817055 -2.9438262 1.8479232 0.20030428 -0.36838624 -1.1856922 0.5974534 -0.9536191 1.1117674 0.26827368 -3.1498573 1.4176761 -3.1078784 -1.1775777 -1.2642479 1.524549 -0.12779687 2.0484095 1.3762228 3.317926 1.1115291 -3.6053288 0.61900675 -0.012923151 1.1579654 -2.2373333 -3.187894 -6.0822325 -1.9150757 1.2591997 -1.3682442 -0.054207027 -1.8634241 -0.6446991 -0.7161253 1.713071 -2.7994921 -1.385794 0.92705774 1.6885084 -1.5621121 1.0474457 1.3657744 1.3497925 3.4987297 -1.8664178 -0.18730377 -1.0963409 -3.1455023 -0.7642289 -4.2566085 -1.5333381 -3.1125422 0.3921389 3.4583526 0.25022367 1.7521609 -1.1676285 -0.1101803 -1.0047756 -0.62240505 3.4845893 0.030899584 -0.5900414 0.07011271 2.8695917 1.4399292 -1.202183 -5.8914375 1.5754397 -0.5288371 1.0890545 0.7285912 -1.5083995 -2.9767902 0.9080403 3.407425 3.471128 1.631495 -1.054906 5.1365004 1.0815798 -2.4562292 -6.24286 2.1896417 -0.7046771 0.39736363 3.2912545	3-hydroxy-alpha-ionone is an apo carotenoid monoterpenoid that is alpha-ionone with a hydroxy substituent at position 3. It is an enone, a methyl ketone, a secondary alcohol and an apo carotenoid monoterpenoid. It derives from an alpha-ionone.
5312409	1.9977173 3.95929 0.6363809 -3.9459348 -0.7112813 -2.8544261 -3.0319207 2.0514908 -5.4162054 4.1919613 5.9364243 -4.5850415 2.7463253 0.04137695 0.30646566 -2.9127305 2.8233519 3.652051 -6.993013 0.8668538 -1.0615746 -1.59172 0.631984 -7.0604305 -2.4413917 3.5295925 0.99619657 7.0271683 -3.6676078 -4.620208 -0.31163034 -3.3630993 -1.1640302 4.1042285 6.949002 4.948434 -1.0734173 7.1985416 -0.2867687 4.572473 0.2416375 -5.260572 -0.73384476 -1.4898878 -6.376021 1.9752191 -0.42983007 1.5306779 -1.3421059 3.1336205 4.6809115 3.3258972 4.708367 4.6700573 1.5516059 -3.8499207 -0.3834658 -0.24136719 0.66655517 -3.0448756 0.21671763 -6.7177877 0.06599158 8.546264 2.1486685 0.8430924 0.87776464 -0.75336707 3.3275626 -4.521481 2.3489153 -0.8558341 -3.3539622 1.595943 -0.9077207 1.1484462 -1.6645496 4.941443 2.6203604 1.1464313 -2.9958363 -0.37628692 1.2177439 6.662368 1.1767347 -0.68559575 -0.66009426 0.70177317 7.0155687 -5.222903 1.3189471 3.1668112 5.169853 -1.1121514 -0.67391604 -0.59031373 0.09063235 0.14366771 2.1431148 2.677497 2.4770486 1.2073185 -3.8833945 -1.0073444 -5.2401314 4.070807 -0.3385892 0.47472095 2.7569592 4.975414 -3.0779076 1.816176 -7.0777817 -2.9870381 -1.118873 0.7106807 -3.1056309 4.615244 3.8600304 6.335963 8.105458 1.1242002 0.73760045 0.013900235 4.443303 -11.015334 5.2672725 8.086539 -2.3451216 5.939789 6.92393 -4.7341056 -3.1570635 1.824235 5.178567 -2.382582 2.2368395 0.8692904 9.039448 2.4034786 -2.9847744 0.6121558 1.1578181 3.2964256 6.0953727 -10.580321 -3.380445 6.3108206 -5.68062 0.22225182 -0.40648246 -1.352662 -6.9347787 1.9981942 -1.7380805 1.3696226 1.8746042 6.037292 9.8694725 -1.9123017 -8.181155 3.249109 -1.8273903 -3.8894734 5.447513 -0.033554792 2.847652 6.712885 -3.1824439 4.148803 1.5969487 5.028987 -0.0010474026 2.287401 -0.8694513 1.1146572 8.454942 2.711511 -5.68172 -4.9207034 0.857742 0.97815734 -3.301641 0.7861874 5.515045 2.5139647 -2.784279 -0.65702254 2.7715366 4.9299498 1.644117 7.826417 -0.020839201 -1.3091589 1.0120844 2.872542 3.7931333 3.522602 3.982342 1.3648993 -2.1467824 0.9088677 1.6909635 1.3033639 0.9843429 -3.781498 0.7989926 -1.8368441 1.6845957 -0.40795445 -2.7355196 1.8265889 4.1706276 -6.747324 3.2563949 -2.7543058 -1.5905468 -4.1525083 5.137048 -2.7119772 -2.7603629 6.35566 -4.4749613 3.722053 -11.196024 2.9092917 -4.4863515 0.09572764 -3.589786 3.4447346 2.466442 0.9303298 -1.7907066 -3.4771237 1.2414448 0.5892803 6.9547286 -1.3964463 -4.671164 -2.8313537 -1.6800238 -0.9292334 1.2093505 -0.7878145 0.43738985 1.8712561 -0.011034608 -0.2654129 -3.368519 6.806535 5.781552 0.012175009 -1.4451934 1.4596605 2.31605 -3.2090113 6.4771075 -2.831268 -5.269094 -3.9228618 2.5178316 -3.8819487 -2.6026533 -2.4999878 1.8267086 1.392955 3.4141507 -3.6174552 5.371524 -2.0657206 -3.440484 -1.7440706 1.0790594 2.2268457 -0.9613772 7.80509 -1.6346979 0.09419405 4.2506633 -3.3663747 -5.045761 3.102845 -1.4291973 -0.15217976 5.0194745 4.0549827 1.0462112 -2.7746048 4.918827 4.8015127 4.7004914 0.7920772 3.865494 -0.9116992 2.4377425 -2.4429805 2.5478458 0.5540912 1.7549903 2.3554375	Cis,cis-tetradeca-5,8-dienoic acid is a straight-chain, diunsaturated, 14-carbon long-chain fatty acid with cis-double bonds at positions C-5 and C-8. It is a long-chain fatty acid and a polyunsaturated fatty acid.
5280403	-4.9189806 2.4225519 -2.861938 -1.6366106 1.8160275 -15.161389 -5.4895654 3.8024786 2.2919583 1.5339637 10.765935 -11.591702 -2.4674604 15.348157 11.604389 -3.3781204 4.8400154 -1.7525123 -18.529148 9.567781 -8.577811 -8.525624 -0.3333413 -8.001607 1.8189008 -2.761565 -1.4850451 9.800486 -7.585939 -1.2419423 -2.6594896 -0.5232468 4.4520397 7.2201138 1.4788578 6.856258 -1.1588676 5.5542903 0.5438561 -4.1110744 -1.2423891 2.3737304 0.36349177 -4.682461 0.59041077 -2.7988474 11.424085 -6.105057 1.1516496 13.184037 6.9125156 2.5399625 6.6349626 7.369073 -2.5003767 5.5078087 -10.9565 -2.4378216 -4.4202237 -3.4939628 -1.7836894 -3.3817704 -2.8720696 1.1837181 -5.16935 0.117460564 2.082849 2.2844493 0.30789346 5.77067 6.3144436 -3.3555982 0.26413476 1.2119945 -4.7232857 -7.777631 -11.722528 17.094685 12.178498 12.06703 2.7932353 -7.1413383 -0.34780556 1.0791748 1.0435463 -1.8185289 -4.313248 -0.46741575 13.454748 -4.3648725 -1.8053168 -8.650123 -3.77805 1.4821906 3.1335511 0.7090054 7.735288 -2.7058077 -6.0970545 3.1793475 -3.956313 -7.07119 -11.814166 -0.4777846 6.392995 2.2855282 -2.3275237 -6.7609725 4.5060124 -1.4793179 -12.471827 -0.5265342 -0.96562195 -1.8756181 9.019856 -4.2284856 1.7737386 -0.011567211 1.7399626 13.977789 8.3289 1.0811033 -9.372499 -8.336355 11.387194 -8.132056 9.759676 4.41328 -6.764226 3.2237065 4.1568317 0.040420614 -7.989184 3.668178 12.327141 6.239835 2.1586034 -6.970643 4.833013 10.117664 -7.3351336 -2.6398158 -2.7998207 5.003975 17.119532 -6.5766225 -3.9890203 3.0193398 -5.8719363 -0.40585256 12.319218 -6.2222157 -11.093413 0.09681376 -4.5502496 5.3071737 8.725567 0.39457893 1.9752276 -7.6919413 -3.4859586 1.0686748 -5.389595 -0.8930699 10.965375 -4.3223076 14.493329 4.1306276 -4.3668814 -5.9330735 4.674182 4.837777 9.612216 -3.733037 0.7431461 0.8516532 8.955769 4.436424 -4.5703998 2.7482612 2.8605113 2.9328916 -11.221658 -2.8077245 5.2003684 0.1913923 -5.1260777 4.1416683 1.3066393 2.1426842 8.551701 1.7775773 3.9719555 3.7518826 -7.458618 -3.4888623 7.125061 -1.3553692 -3.780122 -4.057269 -1.2533673 -13.669857 6.756761 6.110094 0.19323501 2.0021741 -2.860174 -1.3587426 5.6065483 6.112627 -5.5162864 5.980555 -1.9137625 0.5505272 6.0643444 2.1731162 -1.1723549 2.9017315 -3.9532266 -5.3309884 -1.8153617 -8.705321 -9.311789 -0.6469205 -6.0567055 -5.7662272 8.598228 0.5111768 4.6599936 -4.050561 4.095672 14.338959 3.9629958 -0.9720073 -5.4585567 -1.4026927 1.1863998 2.0875857 -5.604739 -3.9799914 1.1321669 -7.4663634 -5.213502 0.0853139 1.7413833 -1.054202 8.109749 -3.8741682 -4.8584366 0.61381066 -0.06712544 8.698896 5.213506 0.89429027 -7.3951063 -1.5691466 3.4034941 -9.575052 2.3569338 -7.154456 0.1971902 -7.191617 -2.732625 6.001436 -8.824101 -3.7829316 -0.50392455 2.5423005 0.27309096 8.521893 5.3478937 -5.2048173 -1.4284365 16.55186 15.385962 -0.9134861 5.234855 2.992408 6.1749635 -3.7208235 -12.6831255 -8.843085 -7.0471997 10.35091 11.637791 -9.768122 6.8328104 -0.54188037 13.24129 3.9217248 5.265518 -2.8557673 11.829465 -3.4474351 2.124455 -5.750418 1.1491433 -3.4108982 6.664247 4.8441124	Quercetin 3,4'-bissulfate is a quercetin bissulfate having the sulfo groups at the 3- and 4'-positions. It is a trihydroxyflavone and a quercetin bissulfate. It is a conjugate acid of a quercetin-7-olate 3,4'-bissulfate(3-).
5298	-4.1278534 8.460206 -7.98057 -3.4080417 -2.6353092 -7.8062205 -9.192076 2.2430596 1.5509963 1.7270746 10.681597 -14.796318 1.9797163 20.380127 6.588506 -3.7647302 7.2360115 1.6859334 -20.551119 7.707696 -2.3421538 -7.0773654 0.9579009 -8.224527 -2.76622 -2.9721284 -3.845502 13.73673 -3.5809054 -6.7084217 2.2960603 0.83506715 6.7060843 10.752195 4.8585997 10.145719 -1.474441 2.6713846 4.3617573 -3.5936658 1.2832904 5.7648892 -2.8773084 -12.025347 0.058381826 -6.899493 11.56768 -8.274864 3.3204756 6.422396 9.258291 -2.9145455 4.8180747 10.11887 -1.5239356 2.0642042 -5.23185 -8.785753 -6.2508607 -4.2407246 -3.9698837 -2.2271297 -4.9980993 4.786026 -6.023739 -2.306877 3.0110729 7.5650682 -4.122138 10.019696 4.6035295 -0.0029808432 -6.1531305 -2.3293593 -3.5410666 -3.131514 -11.673257 15.315221 14.769665 16.615622 -1.9453503 -9.5437975 0.5608087 3.3999755 -0.42684102 -0.40192175 -2.9689393 -4.75798 13.954409 -7.188313 -7.3638315 -7.9104047 1.2033153 0.43788683 1.9707549 5.325888 4.4163823 -0.4073522 -3.5408373 0.73862374 -1.5330839 -13.280446 -12.49903 -4.8566375 6.7100644 1.6809293 2.2094193 -7.1451716 1.726285 1.0883356 -7.155072 -4.2607408 -9.20511 -4.766697 13.324328 -3.662233 4.728602 0.34585613 4.9920545 9.373246 7.89104 -2.6572213 -10.262657 -1.945475 12.6704235 -9.790617 15.644475 5.859826 -6.467378 5.35501 8.8047905 2.0036488 -15.238135 3.0088165 17.164818 5.819473 -0.7939872 -1.5953238 8.396783 14.079706 -6.3386 -4.3834424 -9.027049 6.4360547 12.510642 -9.677769 -7.142148 3.9536262 -11.317595 2.2419894 13.375623 -4.2795033 -24.493336 4.9197226 -3.5307822 2.1018095 11.308207 2.449174 0.67833817 -13.637125 -4.5725775 0.08641011 -7.6249833 -2.8255842 11.731453 -9.464659 17.224169 10.30448 -3.1792583 -5.009159 0.89988947 -1.7531952 10.396915 -3.32325 2.838438 -3.963413 7.173666 3.2065635 -2.0750673 3.059065 7.0713954 -4.22022 -6.8284607 -7.194933 6.2653866 -4.233511 -10.409749 8.075929 1.8383545 0.30631012 7.778012 -0.5851099 2.0407865 -2.4144647 -8.494918 -2.4509475 2.4355626 -8.123443 0.822551 -2.916026 2.1129014 -11.61273 3.5046208 6.2960854 0.6648691 4.8724113 -0.50109553 -5.202518 11.83341 3.0341332 -2.5210109 14.690551 4.4283595 6.0232067 7.9858394 3.3881352 0.214721 9.667936 0.20237163 -2.4688406 3.7415817 -17.921925 -8.71032 1.4420388 -13.010104 -2.4471648 12.432061 -8.582096 3.7364168 -8.475953 4.0770164 15.998435 1.3906004 -7.189208 -1.3279271 2.6937191 -0.22554511 -1.2134012 4.836385 -2.4969852 -0.33011457 -10.809455 -7.9293375 -0.057564184 0.052647803 -5.830111 8.990154 0.06486133 -2.197813 0.39688134 3.458398 4.83094 8.42093 -0.26240653 -3.7904677 0.6958099 4.84703 -9.605802 3.9129808 -9.9053335 -1.742183 -9.5548525 -10.547669 8.654336 -7.023279 1.3140208 -0.30952787 4.120133 -0.1689485 6.5621195 3.5938647 -0.21904302 4.6093674 13.550967 15.31905 -5.670305 9.150427 4.936139 2.970378 -3.1703074 -13.539308 -10.763849 -7.7125845 11.399319 8.767095 -8.220533 6.109164 0.6719455 7.2409167 -4.0286174 1.6939201 -0.05509834 11.738956 -6.717325 2.4156728 -9.219303 3.1833024 2.1513002 -0.25969744 8.471054	Streptonigrin is complex cytotoxic antibiotic obtained from Streptomyces flocculus or S. rufochronmogenus. It is used in advanced carcinoma and causes leukopenia. It has a role as an antimicrobial agent and an antineoplastic agent. It is a quinolone and a member of pyridines.
135503196	-3.753744 3.4631896 -5.203983 -1.184651 0.23334433 -10.09164 -9.608634 1.3794777 -5.205937 5.820874 10.174623 -9.967333 0.2799033 10.811791 8.559628 -2.1950877 3.9308128 -0.37062111 -15.919265 6.1924124 -6.0776916 -1.7172655 2.9273837 -5.3429976 1.3131565 -3.229787 -2.0366414 8.131084 -5.158124 -5.5389147 -3.9637797 -1.3121457 2.9019942 4.320072 -2.2995894 5.4381695 0.10422026 3.2075515 1.2235706 -0.4595085 -2.9541645 2.9250305 -1.0248816 -3.1369824 -1.0169901 -3.589418 11.11413 -7.921993 -3.1538684 4.7452483 7.476466 0.9438225 5.1438255 5.0283966 -1.6745228 1.3737314 -8.797491 -4.164299 -7.500096 -1.8948826 2.2496507 -0.65756077 -1.8252997 0.20188278 -2.8833632 1.582879 0.34998506 2.6544209 -2.2701457 4.17169 2.7432396 -1.08187 -2.8973405 1.8996897 -3.3078732 -4.331215 -6.824461 8.059855 10.564764 12.250205 3.0236366 -7.3139505 -2.7358863 2.3591042 -3.521201 -1.6591319 -1.3531628 -1.6002173 9.687598 -0.22122125 -0.66632205 -7.526423 -3.9067316 1.5671133 2.3851266 3.6336505 4.580601 -2.6864195 -6.4624767 1.3470746 -5.400108 -3.7166672 -8.124692 -1.7655195 5.485313 -0.088189036 1.0271039 -7.643471 3.8101828 0.18685845 -9.131549 -1.3251681 -5.0858803 -3.3832533 8.349985 -2.2051578 4.629575 -0.07125419 -1.3863469 8.201434 4.744895 -3.2193 -6.3170815 -4.691677 10.866484 -5.7175713 5.0996265 6.019408 0.32755128 3.7408016 5.0929446 -0.45628196 -6.728897 2.132108 4.763963 1.2325251 -1.4854143 -10.045267 -0.07982971 6.40401 -6.915188 -1.8210412 -0.80016077 2.6375487 14.460588 -4.204493 -3.7590287 1.9578993 -6.480763 0.21182604 12.358587 -8.386493 -11.803401 0.06177306 -1.7827684 2.2299743 4.683538 -1.0162237 0.39639336 -6.0910263 -1.6488559 -0.5483946 -5.9277167 -0.20214565 9.257552 -4.3216195 11.809921 4.4388876 -4.5327754 -6.379137 2.458623 0.05373615 7.9964776 -0.9496552 4.8248596 -1.4115558 8.125216 2.0420105 -7.6649723 -1.718601 8.485555 2.4919434 -5.941539 -3.7286406 4.2046156 1.1562319 -8.832279 4.82813 -0.80354416 0.3754718 9.635427 -0.7108982 2.1243474 -1.2239695 -8.848037 -2.9269972 5.480878 -1.084506 -1.9879783 -3.7259903 0.46668762 -14.846991 4.8005342 4.821722 2.569673 2.3067124 0.62106335 -1.5718751 10.18566 5.379424 -5.796002 10.500611 0.7250018 3.2120752 6.102805 1.7671171 -2.0297773 4.7222157 -2.3228376 -4.3973556 1.0762159 -12.446547 -5.529221 -3.2141974 -7.519563 -1.6037734 10.72846 -3.1794333 3.5284023 -4.480824 4.415746 12.951068 1.4900665 0.08551793 -3.7473996 1.5047997 -4.263777 -0.4258531 0.37393734 -2.8145149 2.0723124 -8.756132 -3.6242924 0.94122624 -1.5857028 -1.3880116 7.6487784 -2.0244505 -3.3206234 4.7800617 -1.0115329 8.106794 6.939772 -1.1459748 -7.6859865 0.080963805 1.8829751 -6.0237923 2.9338036 -6.2498794 0.8116416 -5.493339 -4.907343 5.1984315 -7.9080515 -2.121839 -4.6558056 4.5955634 -0.17269526 8.034597 3.4405363 -3.9532552 1.8311757 15.026539 12.728176 -6.146518 6.343673 7.290654 3.8325493 -1.7322495 -10.367965 -11.485276 -8.687951 8.203902 10.234872 -6.61532 10.420837 -1.3154583 5.940095 0.08541614 4.385168 -0.27013472 9.410125 -3.6962273 2.6461387 -3.615499 0.0535897 2.777871 5.1920033 4.7200165	Acid red 4 is an organic sodium salt having 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate as the counterion. It has a role as a dye and an environmental contaminant. It contains a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate.
38687	-3.919164 5.310444 -1.932571 -3.9410934 1.601025 -7.9854927 -6.966294 1.0639302 -2.6450791 -2.296707 6.6840014 -6.5314903 1.203483 5.8488894 2.3608902 0.4796887 -0.30240732 -0.41630316 -12.197762 6.1509743 -6.8803296 -2.9536047 1.3802359 -7.9907794 -1.1625865 -0.6551661 -1.6034883 7.9904137 -1.5414549 -3.695053 -0.34000057 -2.5404832 5.5179944 5.5588636 -0.73794717 6.113886 2.277249 2.210778 0.39079714 0.18519393 -3.7713113 1.9392245 0.25687805 -6.7535114 -2.0325048 -5.7265205 7.1019826 -5.158663 -0.59361535 4.2088556 7.2460327 2.0422719 4.762162 2.7889874 1.3968385 1.1608082 -3.978861 -2.8704736 -5.4540462 -0.7387714 -2.4438598 -0.019182377 -0.5241451 4.3341184 -1.8809309 2.4757204 2.2204103 0.6730337 -0.44033128 3.4865088 1.6160023 5.2859306 -0.9888561 1.0893837 -4.145544 -0.97036713 -4.262868 6.1210184 6.791297 7.6798387 2.1236858 -3.7233865 0.023833677 -1.6038473 -0.86099434 -3.3556528 -1.3514919 0.98668146 9.665495 -0.47500926 -2.6163347 -7.930926 0.23668645 3.43206 1.7821314 2.7267783 0.18697774 0.635506 -6.8835087 0.93704116 1.0082343 -2.589587 -6.339836 -2.9374871 1.6802919 1.4543471 -0.70347154 -3.7542906 0.27783194 2.749148 -1.8794488 -7.068849 -4.4043827 -2.5401216 3.7327306 -3.023162 3.4434347 3.0663826 -0.34616762 3.4454002 2.121486 -3.533237 -5.2089577 -2.4138455 6.1889977 -5.715067 6.5467086 5.9356313 -1.1824218 -0.406403 4.5585003 -0.4108553 -8.515667 4.1717496 6.847279 4.7737246 -2.6001172 -3.6842568 3.7469537 2.701639 -1.4310389 0.041727915 -0.2563017 1.715531 10.12058 -10.163883 -2.3924294 2.7876272 -5.366586 1.2221476 7.126598 -4.05152 -9.655121 1.9071211 1.5575335 1.0542811 6.1460824 -0.32949245 -0.0015613185 -5.7452393 -1.209158 -1.412027 -4.263374 -2.7738135 3.906061 -4.585603 12.408666 5.213306 -4.5794888 -3.2474985 -0.7052198 0.042275175 6.961707 -2.33132 3.575871 -5.5559044 5.604915 -1.7888687 -6.7787633 -1.1222131 5.5986404 0.48120633 -5.9979134 -1.4839767 5.459982 1.7010517 -7.3593926 2.8767262 -1.109102 0.43445364 8.611307 -0.8311371 0.7242177 -3.1010725 -4.4245577 -3.0330658 3.3627894 -1.7763286 -1.1457872 -2.210091 0.79836977 -7.4203534 3.3224008 2.600987 0.9997659 0.8987882 -1.6322412 -1.0316432 5.5905476 1.9085475 -4.0711393 5.310401 1.7433212 1.8869634 5.556032 2.209976 -4.4793096 2.7683785 0.52455163 -1.7182673 4.2825723 -9.260374 -8.214883 -1.5937108 -6.179474 0.08242265 5.044485 -3.9792836 1.3688326 -1.3428061 3.8246582 10.341787 1.242207 -2.6053605 -2.3434916 0.078657806 -0.22295192 1.2818998 -1.9332819 2.4126585 -0.45062965 -3.6534438 -0.16918012 1.8485726 -1.4115394 -2.7460465 3.8399782 -0.36883205 -5.9530845 1.1798706 0.46116048 5.3066654 4.3699255 -1.5983584 -6.772643 -1.4480906 2.9666293 -2.8978932 1.970568 -3.5084512 -1.4915944 -1.1029606 -3.3772626 3.3891606 -5.9226255 -1.5970277 -1.7191662 1.3932229 0.7279808 2.6043305 3.4658046 -4.5673747 0.7084274 7.911184 12.3936205 -4.613668 2.8618717 5.31163 -0.4908283 -0.30191177 -8.800198 -7.978817 -5.4340525 7.165857 3.3579233 -0.20918132 4.0777664 -2.3901572 3.9238558 -1.7436198 3.0435863 2.6440501 6.1487813 -5.935815 3.0928893 -2.6243246 -0.18483806 2.0838807 1.1563717 3.7233658	2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid is an aromatic ether that is 2-(4-hydroxyphenoxy)propanoic acid in which the hydrogen of the hydroxy group at position 4 has been substituted by a 2,4-dichlorophenyl group. It is an aromatic ether, a dichlorobenzene, a monocarboxylic acid and a diether.
3090	0.62791014 3.7581987 -0.6569251 -2.0594642 0.21076405 -2.790096 -4.1629643 3.1803792 0.8068968 1.3339077 4.539023 -4.5714717 0.29827327 5.2608466 0.8545845 -2.1332202 -0.017333329 -0.25046837 -4.024859 2.2806957 -3.4220905 -1.1849748 -1.7764621 -1.4415553 -3.0006292 -0.9627509 -0.34559125 2.5458393 -1.5712012 -2.8290148 -0.2826454 -0.68694764 1.3009281 1.9477952 1.1796434 2.603088 1.5454352 1.6850905 0.52950674 0.18191977 -1.0255778 -0.4588794 -0.44430265 -0.689445 -1.7813108 1.513448 3.9915686 -2.0131304 0.3566721 -0.9179633 3.4664063 -2.2622552 1.2981362 2.4136937 0.08104764 -1.649297 1.2070245 -1.9802921 -4.142181 -1.1514221 1.350898 -0.5495977 0.40287125 -0.09499875 -0.24547282 0.99521327 0.58713526 2.4162247 -0.40994108 0.49225459 0.13909613 -1.8856015 -0.79126185 -0.5204528 -1.4698063 -1.4875648 -1.3177924 1.7777213 5.1983824 1.3758017 0.14627567 -2.649076 -0.40527192 1.9552052 0.22809665 -1.0659337 0.8599187 0.26930547 2.4210558 -0.9680737 -2.4704118 -0.7095712 1.1343143 -0.34075722 -1.5564939 2.2636156 1.9269835 -0.534827 -1.089812 0.682407 -1.0939122 -0.8094577 -1.5340077 0.19860749 -1.0569168 -0.42704225 1.716294 -2.0715835 0.9110993 0.9903016 -2.9009483 -0.16240245 -1.1110556 -1.933958 2.2294128 -1.3340378 -1.6532724 0.48523325 2.138578 2.4139838 2.555409 -0.8019234 -2.9807732 -2.1583443 2.9929366 -1.9909917 4.519177 1.8205996 0.229447 1.4484466 -0.21582806 -1.602321 -3.8249948 1.6929418 2.187257 1.6868105 2.0249043 -3.026364 3.7767363 3.3628228 1.5807898 -0.74318194 -0.74700606 2.306111 4.3597283 -2.0368295 -0.8454746 4.860721 -2.0725176 -0.5484387 2.461672 -1.75056 -4.8582444 -1.4658145 0.019204207 -1.0835084 1.2886604 1.7916037 0.69962937 -1.0967379 -1.5876946 0.7039304 -4.930498 -0.35435686 1.035311 -3.5582566 4.072361 2.7906141 -2.7059712 -2.3243513 1.2602637 0.3759442 4.1390967 -1.9278322 2.5122006 -1.3039285 3.498267 2.2856567 -0.55587465 1.2657677 1.6884503 0.009605646 -1.3124496 -1.9518147 1.3050838 -0.71282434 -3.5282907 3.2758718 -0.5339606 0.12676042 4.8681855 1.5318503 -1.2160798 -1.8203639 -3.2129526 -1.1032596 -1.2522697 -2.3939548 -0.4760302 0.2148327 0.46622264 -2.3675172 1.009511 1.446251 -0.7319888 1.8646679 1.8637204 -2.040862 3.5071201 3.1707993 -0.6467503 2.876455 0.5894161 4.7958817 0.6756127 0.008622915 0.8629126 1.6399533 -2.3365734 -0.38940445 0.89637715 -4.92179 -2.8728728 -2.3964856 -1.7424258 -1.1605221 5.7948627 -4.3205137 0.81917703 -3.9077272 -0.83867806 4.231119 0.87500846 -0.79679143 1.7498083 0.73916054 -1.9274677 1.0427808 1.9695629 1.0869442 1.4871839 -3.7450225 -3.2254522 0.4117161 1.2615579 -0.38147712 4.0102305 1.2441989 -2.980196 0.5850236 0.7126301 3.6181335 4.5738716 -2.0286753 -3.7037554 -0.7357566 2.1251135 -2.823188 0.4216989 -4.418465 1.3311157 -1.2911708 -1.6592793 1.9330324 -2.51782 -0.09568806 -1.2454584 1.5907184 1.0247781 2.6837761 1.8613188 -0.09017988 3.0005996 4.0466623 5.2803326 -3.3838677 3.5255642 0.77705115 -0.02166307 -1.1332569 -3.1718163 -0.64044565 -2.5662065 2.0386593 2.5350916 -1.5976689 0.19998837 -0.3023044 -0.17110702 -0.65456384 3.6946511 1.6605728 2.4844658 -3.5378065 2.326018 -1.8320149 -0.7658601 1.7580459 0.27708593 0.43477663	Dimetridazole is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl groups. An antiprotozoal drug, it has been banned by both the Government of Canada and the European Union as a livestock feed additive owing to suspicions of it being carcinogenic. It has a role as an antiprotozoal drug and an antiparasitic agent. It is a C-nitro compound and a member of imidazoles.
547559	-1.8134934 5.631829 -3.7792547 -1.0540752 1.4143264 -4.029887 -6.6624084 3.446392 -7.200293 4.3282037 4.341217 -5.46692 0.94183934 5.7816415 3.8734703 -2.2815254 2.3108168 1.5390158 -7.972489 3.6247697 -3.9946432 -0.29791975 -1.488832 -6.547128 0.2592725 1.399085 -1.3710964 5.9622455 -1.5652826 -7.915865 -1.2447655 -0.9339574 -0.39137578 4.1274314 0.88046277 2.978789 0.8020864 5.1359534 -1.291298 -0.27319908 -2.4540293 0.27773488 4.750174 -3.1709785 -3.4027057 -0.74757355 5.9498606 -4.0753508 0.032241702 -0.16373757 5.3344755 -2.0006495 3.981981 0.96693635 -3.3480043 -1.9517019 -1.7091157 -5.22717 -4.6904697 -1.3982322 -2.2514315 1.6791879 0.03645446 4.491069 -1.694155 2.6902838 -2.2780452 -1.6621408 -2.3485577 1.3449973 -0.39293566 1.7781336 -1.6048894 1.6835575 -1.25609 -1.9791224 -0.8118638 5.1830716 6.6832776 6.1575217 2.1480613 -1.7009287 1.552824 2.4080446 -1.4439534 -0.93836737 4.2603073 -1.2388648 7.0867414 -1.9811561 -0.30844587 -2.959306 -0.40003312 -0.13782516 -0.5048622 2.6056225 -2.2486835 -0.6207028 -2.6590343 1.5569439 -3.3808725 -3.422271 -3.06272 0.35738638 0.8221786 3.0392735 1.6917055 -4.001829 -0.09019916 3.2981572 -3.2305374 -2.9548306 -6.623246 -4.91016 4.967141 -2.3778906 2.0613587 3.3876922 -1.4542665 5.8849435 1.2107724 -0.18399765 -4.7349343 0.7948899 6.1555586 -9.101639 5.3019457 5.8778768 2.8251574 3.4981847 7.96878 -2.7101314 -8.218882 2.936563 5.536926 2.4704533 -0.3850633 -3.708437 1.0371001 2.5997858 -4.4509153 2.3475854 1.4394532 2.2125497 8.758934 -4.385 -1.3649669 3.0409753 -5.290589 1.9669504 8.543194 -6.7466655 -9.153933 2.1806548 -2.5778956 -2.4772468 1.5709822 -0.16071343 2.5133858 -5.949313 -0.7423556 -0.42967358 -7.9230103 -1.9204715 3.321259 -2.2501693 9.605817 5.9769783 -2.3272042 -0.3264474 0.57616466 -1.2119215 5.760453 1.6899333 4.2781997 -5.1213226 4.550574 1.3226447 -9.40958 -0.63526684 7.2620068 0.911658 -4.833146 -1.739054 3.1514413 0.15614909 -6.483345 5.4987698 -3.296981 0.43870097 7.665258 -0.7504239 -0.70029205 -1.072978 -2.7183416 -2.2614758 1.9707404 0.43149853 -0.11929968 1.9896312 3.3093488 -8.963499 0.71859264 0.0070619285 2.0409477 0.24499832 1.3494551 -2.5792952 3.359579 2.1700783 -0.88324547 7.5414166 4.418262 0.9982822 5.495688 1.0755864 -3.109167 3.2016754 -1.6243142 -2.2279177 2.5213892 -8.596167 -4.644785 -3.2631187 -8.192261 -0.49125618 4.583932 -2.4973295 1.0605615 -1.8116444 3.4364634 7.7998543 1.8040159 -0.971012 -1.2998888 1.1653742 -3.5249543 0.3942137 0.61357355 -0.8748647 0.113256335 -5.851185 -3.7650642 0.579512 -3.042465 -1.7990723 4.534925 0.5928756 -5.672173 3.645965 4.3888755 5.289109 5.101061 0.36269873 -3.2507484 -1.1262695 3.6027784 -4.3905296 -1.1463839 -6.364502 1.513627 -1.4112208 -5.7658153 1.8992462 -4.350337 -0.077937186 -1.0842955 -0.6055243 2.5951433 5.2351823 -0.036043495 -2.9644125 0.81787217 7.732827 9.727211 -3.747947 0.5778892 4.432797 -0.11293416 -3.968255 -8.268493 -7.022092 -5.221191 4.8452334 3.3847053 -1.5347354 5.1642513 -0.89665544 4.2702904 1.9312522 1.8441391 1.3973746 7.5253158 -2.8844838 3.1223927 -5.086258 2.996418 3.2087994 3.2177567 2.4197814	Promazine sulfoxide is a member of the class of phenothiazines that is promazine carrying an oxo group at position 5. It is a metabolite of the anti-psychotic medication, chlorpromazine. It has a role as a drug metabolite. It is a member of phenothiazines, a sulfoxide and a tertiary amino compound. It derives from a promazine.
152441	0.44094852 5.0358906 -1.0854611 -1.4053496 -0.060538404 -6.515185 1.2250414 3.4281228 -0.067065224 1.3281566 2.392128 -4.514254 -0.43868145 -0.23015706 -1.4202175 -1.2431467 0.7476195 0.24070135 -7.383999 4.6646523 -3.7397819 -4.867955 -2.9795132 -2.4904013 -2.90076 0.6601602 0.1599641 2.0888262 -2.044251 -3.0742202 -0.4817326 -0.71631294 1.4280493 3.0819952 3.4427166 2.425226 -0.70420605 3.7715962 0.6484357 2.5652716 -2.935773 2.2081733 -1.8420216 -1.5398662 -5.556526 0.9427504 0.6527712 0.78009564 -1.8878622 1.7546222 4.089054 0.597384 0.66843545 1.9610921 3.6250827 -0.31658077 0.0005004704 -0.22368848 -1.7769488 -2.6658185 0.045435354 -3.3485794 3.8490438 5.2273183 -3.02675 2.9478612 1.4269731 1.4096012 1.5912126 1.5842605 1.0714651 3.3486297 -5.3072734 1.4139664 -0.7710428 -0.5018192 -3.8956861 1.8130013 0.11962485 3.153702 -2.704444 -2.6970627 -1.5288192 1.6541469 0.9792938 -2.092045 1.6565285 2.4627275 3.3021636 -0.7226931 -1.0241263 -0.09137331 0.41311175 2.1360404 -1.7815467 0.98730093 3.6347373 -2.0386887 0.23286048 -0.47981676 3.5844848 1.5903339 -3.322447 -2.5857103 -2.0018485 -2.092436 -0.49764362 -0.40025812 0.53449845 2.8334486 -2.4063811 -1.9623008 -2.4924016 0.7925592 1.323592 -0.28480682 1.1753725 0.9947125 1.8483709 2.1186798 1.8797598 0.18764848 -6.340065 -0.6898338 0.7850292 -2.8182502 5.730394 5.017247 -0.84731895 1.8376322 3.9761531 1.5884733 -3.6343448 3.7876806 5.9457064 -0.44123468 1.7330757 0.4905079 7.3458195 1.471681 -0.43256515 0.2908534 -0.8940699 2.6645267 6.681656 -5.7722526 -1.9244181 5.013274 -3.0456283 1.9245219 3.3515027 0.20514207 -5.412832 -0.116549805 -0.39279428 3.2415702 6.115369 4.276841 4.841116 -1.7859402 -4.261646 0.7229789 -3.5036051 -2.1835253 0.45981383 -4.1603513 7.9734406 2.1498663 -2.9491086 -0.031586207 1.2569685 3.6517107 3.1130476 0.07113303 -0.87773144 -0.59575427 7.801376 3.023784 -1.2946494 -3.0675416 1.0428892 -1.9580817 -4.1179924 -0.31149614 3.7781541 1.8401754 -0.8672038 -0.88546324 2.16863 0.6078931 4.2192097 4.836807 3.3567955 -2.4766803 -1.6310793 1.7329898 2.953072 1.1057106 -1.2263014 -1.6194851 -5.3269625 -1.7054807 2.9771166 2.44009 1.5306942 0.521388 1.6485906 1.2369514 3.4770546 4.3854504 1.2006584 0.47191432 -0.15209368 -0.15516026 1.3356179 0.5540492 -2.934925 0.6454111 5.1659207 0.15236531 -2.7454202 1.3859645 -2.333319 3.602897 -4.9059258 -0.9734006 -2.9434412 1.7562022 -3.1283617 1.0583711 1.2144226 3.7032838 -3.0563388 -0.9498974 -0.42369288 0.6498269 3.3558407 -1.6212066 -2.0676389 -1.684521 0.66610134 0.6594652 -0.059117295 -0.490191 1.9756478 -2.4566257 -1.9237217 -1.109598 -0.67316604 -0.2587577 3.1622972 1.232971 -1.8220656 0.6917279 -0.7247432 1.5239823 1.9102738 -4.3326907 0.44263917 1.0285404 -0.45145506 -3.6910253 0.5258138 -0.82298195 2.4122353 -0.43173838 2.6279676 -0.4091856 1.5629402 -2.6697483 -1.3586402 1.5054516 3.0729263 -0.41598272 3.9490418 2.0388393 -1.8964982 -4.123517 -0.78142774 -0.8000912 -1.026331 -1.9079328 -1.2539558 0.17357212 2.4879363 -2.6342514 2.4159424 -0.88916284 1.4866309 -1.4547292 4.417303 -3.1841812 2.3877232 -2.3650825 -0.43757334 -3.588711 -0.6317049 0.93235487 3.1817951 2.8799753	4-phospho-L-aspartic acid is the 4-phospho derivative of L-aspartic acid. It has a role as an Escherichia coli metabolite. It is an aminoacyl phosphate, a L-aspartic acid derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 4-phosphonato-L-aspartic acid(2-) and a 4-phospho-L-aspartate.
129011066	8.845009 16.478188 5.155251 -13.356965 3.4231315 -10.712198 -9.296329 9.448697 -14.212521 12.090917 21.174212 -13.714577 6.7499175 -2.233546 0.8881009 -8.631815 3.133412 12.904201 -22.898602 2.8764553 -9.100545 -7.115092 -0.62142307 -24.273708 -10.497403 14.157953 3.1860118 21.37621 -12.671822 -13.4619665 0.3432072 -10.850041 -6.5024877 11.432161 22.240437 14.393052 -4.2856574 26.245598 -4.0830827 11.733246 -1.7612087 -19.088469 -4.1800766 -6.4147043 -19.983204 3.7846344 -1.357929 4.590502 -4.338562 9.742612 18.811264 9.874118 15.196881 11.553986 9.646243 -15.834837 0.9372389 -0.4948153 -0.2707572 -9.846301 -0.3567565 -21.382078 2.4900262 26.26348 11.049353 1.4342082 3.0191126 -4.659389 10.115872 -11.238212 4.121868 -3.0176942 -11.087474 9.48244 -3.825575 6.077355 -6.6076217 15.534754 6.8118877 4.5703645 -11.974816 -2.1362484 3.2498388 17.102345 3.4320757 -1.6640372 4.862417 5.2671256 26.509064 -15.428708 4.286495 10.136692 15.167266 -4.6379757 -3.574203 -1.5056894 3.948834 -1.3899508 10.161711 13.121307 11.920164 9.116847 -11.240551 -2.4269526 -17.639431 9.966399 2.0753303 1.1162375 9.258558 20.116156 -12.720026 5.3927984 -21.844187 -5.610817 2.6967578 3.2087712 -12.474322 10.160722 13.558685 18.937145 28.810081 3.9588497 -7.020527 0.32330623 15.0811 -37.291374 19.457607 26.693024 -3.3545122 21.050024 23.384417 -15.848108 -9.938723 9.406083 17.452925 -7.559554 8.543767 2.9175572 27.463745 5.0412493 -9.295597 0.57873684 2.923321 10.721064 22.858793 -32.936424 -7.272113 25.051477 -18.842823 0.6975186 4.2082176 -0.9507015 -17.920504 5.0983834 -8.553117 6.5284405 7.9456186 23.040764 31.522715 -5.3987637 -22.303171 7.996864 -10.615076 -13.440928 20.643656 0.91153795 9.976141 19.835575 -11.943396 14.169521 6.8285522 18.536285 -1.5852691 2.396293 -3.6416554 0.42111254 29.308363 8.631134 -18.31992 -20.008184 1.164246 5.3383546 -10.07335 0.82955575 15.736368 8.6225 -4.493442 -1.0027916 10.253128 15.53959 4.0557303 27.19398 -2.5211458 -2.6938279 0.9848381 7.137456 7.6565914 10.930914 9.29835 4.3977203 -10.12214 -0.6368279 7.4168606 5.6736507 6.728323 -12.231482 0.6845559 -4.8954954 3.3132453 0.5758337 -9.053426 0.49938375 12.116901 -19.165447 2.003192 -4.0743937 -6.240686 -7.392895 18.35859 -7.9292736 -8.054552 16.611725 -11.382831 8.944715 -36.600212 5.7603164 -13.983716 -1.595883 -10.529032 12.47624 4.77244 6.0077314 -7.0028763 -12.200241 4.9259396 -0.054626532 24.331795 -3.3346686 -12.913755 -5.79959 -1.1165564 -3.8527303 6.9507647 -7.864623 7.0841517 8.948128 0.5357846 -3.5378058 -7.0027146 22.09014 15.331193 0.75419855 0.21744181 3.1307192 4.873503 -8.254274 16.351173 -13.834795 -16.402723 -10.061354 7.9267116 -11.137226 -4.0351214 -10.234009 12.162459 0.5274564 7.7970104 -10.02245 17.770031 -7.858456 -10.322095 -4.5398417 2.9385288 1.9799846 2.4326658 26.637136 -5.440221 -7.2061167 16.773445 -7.805182 -9.725542 3.3267705 -9.900882 -1.0396771 19.539116 11.539671 3.8549001 -7.3224673 13.735655 12.076229 14.653864 4.564558 12.195226 -2.264804 10.936116 -9.185937 5.917416 2.8811707 5.450533 8.620618	1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine(1-) is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine.
56927846	-6.976495 13.537765 -9.498282 -6.1598544 7.0962796 -21.46741 -15.35317 6.424934 -2.857476 6.557413 16.512632 -15.452718 -3.4752445 16.358467 15.240584 -6.33536 4.581129 -1.0487664 -27.396627 11.350119 -16.370548 -9.383562 1.43862 -12.802697 -0.4839392 -0.38950884 0.03427796 13.901113 -7.903391 -8.464244 -4.4077506 0.13864431 6.7171893 17.884127 1.7971423 14.1407 0.9884107 10.32912 2.2150855 -5.542379 -6.9676623 2.2080152 3.1009734 -4.7183294 -6.6365347 -5.46261 19.065018 -11.098676 -4.5770392 18.41846 12.120619 5.8946886 15.762539 8.863793 0.24261284 7.5028687 -13.373492 0.33310413 -13.530123 -5.63241 6.88433 1.183515 -0.19079651 0.9127456 -10.716626 1.6086712 3.0797508 8.464469 -4.5800467 6.7402997 7.533861 0.059192702 -7.371096 0.7936598 -7.6266637 -3.1158454 -14.083137 18.647467 21.572416 20.50891 6.7589445 -11.434242 0.5235418 5.4840174 -4.09192 -4.0125237 -5.9875975 -0.32554016 17.445854 -5.064556 -3.7496703 -15.445507 -8.04583 5.166548 3.623637 4.4709287 10.25388 -3.2074113 -13.210642 6.5477095 -7.748332 -7.6964264 -19.761393 1.2243148 10.480395 -1.3320777 -4.0812135 -7.4209695 5.1303153 5.8090396 -24.567665 -4.5401998 -3.190876 -11.422524 15.161356 -9.500022 8.579243 8.563875 -0.30096045 23.793789 12.682283 -6.1972275 -16.661781 -12.645914 23.12227 -9.744554 22.786364 5.465932 -7.265357 8.765424 10.573786 -0.9011766 -14.746948 10.005242 17.724089 5.6278477 0.6216488 -16.09876 7.329008 14.87174 -9.660838 -7.5636773 -0.05176259 5.084356 24.397337 -8.775984 -12.946757 10.185935 -17.279552 0.42832798 25.106546 -13.8513775 -18.365467 -0.006695166 -5.5022845 -0.8778244 14.135876 -2.4213336 1.8405168 -14.289117 -0.39229444 -2.9968386 -18.252302 1.3002301 12.297561 -8.496712 23.604961 6.8770914 -9.878171 -11.560683 2.7397852 -4.1596303 18.783997 -6.1816316 6.814349 -3.812495 12.87389 5.7949805 -8.04443 2.7974932 8.440971 5.6881733 -8.9052105 -2.991863 9.950345 4.1572666 -9.797543 7.338578 1.5869546 -1.0615505 19.828613 0.38932428 1.8694022 2.0710278 -10.232732 -7.3171124 6.6280913 -4.208498 -1.6534185 -6.0111938 3.4431994 -28.47845 10.77499 10.823752 1.4139704 8.45447 -3.2908401 -2.15519 16.950525 11.3853035 -9.233506 21.80582 3.6171572 10.159821 11.308927 7.651063 -1.6029524 5.204505 -9.450042 -7.453901 2.0867727 -24.745476 -17.914413 -1.1801718 -10.368713 -6.9716377 14.854233 -8.669932 11.597834 -5.1454268 1.0513389 24.373228 5.1356554 -4.722231 -6.006323 3.585226 3.2160866 1.774235 -0.46198735 -1.6181993 1.8536881 -14.854739 -8.695062 2.1940086 -5.3819704 -1.544534 15.682822 -5.2661314 -7.2825146 2.6002126 2.4219365 16.643017 13.665953 3.2486846 -14.558603 0.009893872 10.23844 -10.137071 3.185186 -12.031627 -0.5352688 -7.794486 -5.9789977 12.083511 -14.334301 -4.73183 -2.008938 9.384524 1.8854694 14.019455 6.114626 -4.332224 3.2915127 22.323334 27.892168 -11.429837 8.835483 7.261936 9.112379 -2.448292 -19.003197 -16.681538 -4.5749106 19.492712 18.873375 -11.716929 12.325068 -4.8662767 15.362855 -4.9751463 8.075712 -6.4995174 18.121605 -6.992718 2.404874 -9.737945 3.7183132 5.022328 5.221884 5.629404	Reactive Blue 5 quinol form is an anthracene that consists of 9,10-dihydroxy-9,10-dihydroanthracene carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has a role as a dye. It is a member of anthracenes, a diamino-1,3,5-triazine, a chloro-1,3,5-triazine and an arenesulfonic acid. It is a conjugate acid of a Reactive Blue 5 quinol form(3-).
90659801	2.5577586 17.734158 9.624508 -13.799905 5.052526 -32.718044 -3.6780705 8.90415 4.0546737 10.152523 9.565301 -19.915674 -9.911521 4.1925716 4.126521 -10.481123 3.6698155 0.20119 -46.10452 12.602716 -16.717417 -23.589252 -12.514038 -28.512253 -16.715794 17.247461 4.2055383 20.581799 -8.286164 -15.571422 5.3236766 -10.585848 1.8032216 20.59512 33.63719 9.984993 -14.726276 35.409203 -2.1252306 12.189955 -17.878971 -13.618356 -3.8722396 -1.437174 -20.036821 0.31760073 -6.0750613 14.453696 -2.525462 36.91839 20.268696 4.0056486 22.125893 9.769367 26.207748 -11.816632 -1.5706141 9.848 -2.9097984 -8.625961 0.8552783 -28.312754 3.2940507 28.058432 4.6855645 -0.43775928 3.2167883 2.1798167 3.525613 -14.403514 0.12195325 2.2518754 -17.715763 15.854248 -3.23898 -6.049237 -21.28372 24.190193 -0.35685754 5.5125165 -21.912008 -11.277559 -3.8832955 16.16031 9.76471 -2.7896745 17.025703 8.284893 29.972097 -15.335913 4.386214 9.682608 8.959651 -0.6112715 0.65418386 -8.170341 11.3665495 4.77525 8.737317 9.940081 20.740204 7.910502 -24.51046 -1.460656 -2.568874 14.72346 2.2755842 6.774412 8.616314 20.040394 -17.078573 16.908756 -7.9570503 -6.8163605 20.402124 -13.385176 -10.844236 13.090827 23.581964 26.379545 32.838306 11.207426 -26.429787 -4.366578 14.920386 -49.92908 30.54119 28.290838 -13.626185 20.097092 19.284151 -7.877293 -19.21094 25.47918 37.769905 0.24047916 14.8135395 0.12696558 39.40997 14.192754 -21.96402 2.697411 7.7725015 13.473406 45.830814 -34.197544 -18.87495 37.693665 -30.05421 5.106999 17.590496 4.1470375 -22.090527 9.897102 -10.880479 14.311271 30.774052 30.31377 48.443768 -6.608381 -38.04178 6.0221143 -19.01899 -14.023235 21.645308 0.3746396 44.525566 23.788403 -18.889753 12.588464 15.570589 29.530447 6.2826214 -3.4569466 -8.7423725 0.5685291 38.70653 23.006702 -25.607126 -25.565825 -11.683507 6.2386174 -20.676083 3.0675347 14.840837 3.8320613 1.7032615 -10.562671 13.560497 14.657113 11.884655 28.541704 -3.369185 6.4390297 0.40868914 12.423319 3.0915627 13.153664 12.291566 4.962642 -8.391265 -2.794394 12.649287 21.377377 10.435284 -15.3284445 -3.4221187 0.72973645 -0.088693984 10.361387 -4.4081655 -4.7419877 -0.23430642 -21.769049 -6.522187 8.949877 -14.171553 -2.698877 20.591734 -15.436735 -9.257558 8.191826 -7.8337097 19.122452 -35.560814 -7.8805923 -21.599743 2.8391154 -5.2895565 19.192625 0.2989561 5.7322507 -5.251373 -5.5120645 -1.1942952 0.6713157 33.28908 0.40168458 -25.042805 -5.879255 -6.3903813 -9.435428 5.745634 -7.4067225 17.852268 10.995733 4.7571507 -14.297651 -9.828986 12.469256 14.185261 2.4995327 -9.564446 11.305674 12.358228 3.8419633 11.095271 -30.328096 -21.387842 -3.160534 -5.5238895 -17.457296 1.9206083 -8.752004 12.740091 -6.2199154 11.685125 -5.3409014 25.26068 -8.147903 -8.316033 -5.871203 1.6703371 4.3499875 20.324959 38.301296 -8.224754 -14.48909 22.132648 0.21324845 -6.9168253 -5.323513 -3.2583354 -2.8839607 28.838493 -2.1400595 -5.572831 -6.5448675 26.6329 15.194439 18.90054 -1.480741 31.947634 -2.3110547 12.214617 -28.244635 6.6618185 -5.0991964 17.238773 12.474491	Alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/20:0) is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/20:0). It has a role as a mouse metabolite. It derives from an icosanoic acid.
1388	1.3276579 4.3772874 -1.8279706 -1.7794033 0.091921374 -3.3144407 -7.010646 1.4468554 -2.8724742 2.5322683 2.4053473 -2.7489347 -0.5306203 7.393626 2.0979874 -1.0528986 3.6030278 0.63975644 -1.6690004 3.8117356 -3.5411491 1.1070802 -3.4895844 -2.608708 -0.6280999 -1.2587711 -1.3559732 5.287869 -1.2898735 -2.3814511 -0.48622155 -0.27989534 0.68256164 1.4875526 0.9963849 0.77797675 2.949064 0.35201028 -1.9246192 -0.7716624 -2.6291912 1.7909932 5.0478463 -0.4275034 -1.4331944 -2.044309 4.8320737 -3.6471932 -0.38785347 0.015394323 4.1001177 -1.3606209 1.471896 -0.4465832 -3.358872 0.42072147 -1.3299557 -2.0135481 -3.94571 -0.15338558 1.8058319 -1.4315429 -2.020161 2.7567437 0.20414814 1.2096125 -2.317192 -0.010604091 -1.2551007 2.328736 -1.0776782 1.492858 -0.3393817 -0.6217267 0.79237634 -1.3264186 -0.53951085 5.714382 3.341765 3.707034 1.1526195 -1.593666 1.2579 2.3048594 -0.7338456 -2.628432 2.6242924 -3.5987673 7.387239 -3.2573178 -0.51878 -4.6102815 -0.6036513 -0.14978391 -1.1893797 2.8233318 -2.6682796 0.020260073 -4.440773 0.4222949 -2.0124707 -4.111426 -3.264617 -0.89278674 2.425453 1.5596243 -0.2450642 -3.617236 -0.9885292 1.7573822 -0.97527003 -2.0339694 -1.6805651 -1.7725266 5.3086777 -3.2115583 1.1098723 0.5622793 2.3853421 3.3972454 -0.12096962 -0.14238027 -2.1100202 1.409416 5.4450526 -4.5252414 3.0069532 3.4300053 0.61793214 1.6701865 3.0849693 1.1130503 -5.672927 1.2953188 4.5494065 2.4711041 -0.10260126 -1.579974 -0.26102227 3.001673 -1.2474658 0.8735061 0.8118153 2.5348408 4.2183065 -2.093084 -1.6580609 1.469181 -3.0305867 1.5119574 4.359791 -4.897265 -6.1961355 1.0508728 -1.6716117 -1.3122438 0.5044977 0.92294127 1.4775116 -4.045692 -0.93519545 -0.4326908 -4.788427 -1.8679967 -0.051922023 -2.238516 5.509437 1.2137065 -1.4002969 -2.512971 -0.8146529 -1.1181045 3.8708837 0.10149419 1.6574893 -2.151709 -0.10508256 1.2209868 -3.722525 1.1131047 4.6387024 1.4943494 -3.057219 -1.4780642 3.3415282 -0.63294685 -3.6504362 2.8993893 -2.3416512 1.3102541 5.1934247 -1.5953147 0.7773928 -2.3317144 -3.0151045 -0.9827963 1.87345 -0.32529962 -0.29434717 1.5371063 3.7166297 -5.3264513 1.0884091 1.2632978 1.8308969 2.9526827 2.066641 -2.0557826 2.8259265 3.457882 0.4766302 2.7928076 -0.053043216 1.6125963 2.7012577 1.084428 -0.20783854 -0.48361775 -2.6199875 -1.6672218 3.6449025 -6.3877554 -2.6775193 -3.891354 -3.1037345 -1.1444695 2.9140708 -2.1312642 0.34811062 -1.4431528 0.3308023 2.4341426 3.6789672 -1.5552247 0.54955107 0.72428894 -1.9430267 0.50924325 1.0753963 -1.5441875 -1.8106897 -4.6644826 -3.9541538 0.7373364 -2.534157 -2.047443 2.1722782 0.8675009 -3.328136 -0.34295797 1.2698257 4.5110846 3.8365006 -1.5203096 -2.201519 1.4310014 3.2543375 -2.1534538 0.6785755 -4.3243136 -2.6503334 -0.11806013 -5.2146325 1.455665 -5.1219645 -2.6188793 -2.5657122 0.26550412 0.71543896 3.8009887 1.324547 -1.3859234 -0.36748007 6.0195503 5.6381216 -4.23265 0.81266844 2.3726609 -2.7210488 -2.4187868 -5.9861665 -2.8273544 -3.3870502 4.032371 1.1529744 -2.8375783 0.95172906 -0.5715764 1.8464229 0.03426926 0.3744218 1.0239872 5.2605896 -0.8397259 0.8210985 -4.042426 0.990523 -0.22474468 -1.497513 3.172248	1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4. It has a role as a neurotoxin. It is a member of methylpyridines, a phenylpyridine and a tetrahydropyridine.
6450015	2.6214325 4.8380294 2.2706969 -7.563813 2.0545185 -7.2407227 -4.487394 3.4768853 -8.170652 5.584818 10.198649 -8.762071 3.4032273 1.6107342 -0.22317316 -5.2941437 0.088416345 5.2670364 -13.90852 1.3811038 -3.963169 -5.5584116 0.7715955 -10.964469 -4.783759 7.605719 0.7570556 13.273813 -5.3809724 -9.403273 -0.46578884 -8.215149 -3.29509 5.2429748 10.527442 8.125888 -3.6266303 15.426023 0.025305957 9.602569 -2.26105 -9.309908 -2.6547024 -2.4339435 -12.653593 2.4424062 0.571028 1.2936773 -1.4072273 4.5263677 9.648182 3.521871 9.0865345 4.1477084 6.4914217 -7.515709 1.7630742 -0.6957626 -0.8189202 -5.011588 0.04903373 -11.426409 1.5651922 12.698223 3.2736204 2.8198726 1.7755109 -1.028507 5.914669 -7.5652156 1.6040099 0.5706624 -7.0312324 4.8998823 -2.0478091 2.7239482 -5.452842 6.539147 3.2411332 4.791494 -6.0087104 -0.7063309 -0.11366102 9.293251 2.8313096 -1.5096022 2.160759 3.11669 11.682083 -5.993796 0.031134501 5.150159 8.084342 -1.7783792 -2.535516 0.70079887 2.7641852 0.9263087 4.2252874 5.306928 5.2942195 2.2260635 -4.4687934 -1.7852826 -12.309516 4.8029404 -0.32259947 -2.7170017 5.517868 10.958008 -7.3753967 2.318615 -12.962024 -3.1389575 1.7892758 4.961546 -3.070297 6.5242305 6.4555845 8.885679 14.843586 0.20747906 -1.7463162 -0.11372803 5.444287 -22.286413 11.694411 16.620409 -1.7651261 9.950754 12.388515 -8.684257 -5.791142 3.710141 7.6421313 -1.6186379 3.9477582 1.2526641 16.286194 2.4934702 -6.9469743 1.641864 1.3715402 5.2262025 12.84454 -16.885656 -2.4839942 11.020282 -9.095286 0.110990554 1.6530533 -1.1727407 -13.685997 2.607155 -4.452837 4.2945533 3.4697251 10.418125 17.652115 -2.4284182 -12.132384 7.426848 -4.13952 -9.15352 9.081887 -1.8083062 4.058767 12.672854 -4.147683 8.745954 5.1659274 11.0865755 -0.40641013 5.8171153 -0.66631305 1.0764042 17.263393 4.877536 -11.190006 -12.071304 3.4521449 2.45095 -5.9866805 -2.7302117 8.503069 3.6688824 -8.263188 2.319117 4.6506686 9.453628 6.890949 16.576874 -0.51958317 -2.7657387 0.30400312 2.361017 4.0251455 7.833097 5.880719 2.0020976 -5.862752 -0.16821343 3.35011 1.352436 4.203138 -5.038452 2.258078 -1.9430315 3.8677707 1.2772977 -5.636223 0.7812214 4.9149137 -9.100528 1.0935934 -1.6320236 -4.0360904 -3.3340576 9.707895 -3.6485019 -3.4345615 9.924542 -6.9714513 4.552657 -19.012827 2.0352468 -6.9974027 0.15358886 -5.4426036 5.9322987 6.395844 4.032827 -4.8964276 -7.8679295 5.2067165 1.5356964 13.137468 -2.2961533 -7.6595974 -2.1876726 -1.8970991 -0.3325042 3.2646105 -3.104569 2.4795885 2.8780437 -0.51880294 0.69740856 -4.761444 9.090685 7.5334635 3.160912 -1.5255002 1.9325658 2.510226 -3.3269749 9.799652 -4.8652806 -6.990931 -6.1575756 5.461206 -7.354552 -1.6607996 -5.6956277 7.1203303 2.9822552 3.3315566 -6.342389 9.586857 -3.0993724 -6.9288263 -2.7504294 4.3236117 6.2610846 1.7646693 11.518278 -1.8245046 -2.156905 5.950493 -7.7224827 -7.012508 1.981261 -4.091135 0.03869337 8.288398 6.9662433 4.3227725 -4.9455137 5.93429 4.4460073 10.955374 4.6281295 6.7398157 -3.2388635 4.77624 -8.42406 1.986864 3.7794607 4.317769 5.177178	O-linoleyl-L-carnitine is an O-octadecadienoyl-L-carnitine where the acyl group specified is linoleyl. It has a role as a human metabolite and a human urinary metabolite. It derives from a linoleic acid.
70680328	8.023322 20.710974 5.957948 -11.310438 6.719022 -26.593327 -4.272721 18.09057 3.3874073 13.863631 17.45469 -18.979618 -3.0603893 6.6151447 4.4264975 -12.000368 2.7348788 -0.33812508 -33.901684 11.924473 -25.327797 -20.259449 -18.78604 -21.587585 -18.109083 9.8901205 5.000488 21.104013 -10.603279 -17.052128 -0.07041533 -4.986923 0.14783998 18.180372 22.098341 10.908962 1.2107447 23.503944 -3.2143626 8.353252 -14.640865 -4.071212 -4.515459 -8.893381 -22.379862 0.47256625 7.360808 1.2513311 -3.634592 11.522316 25.040924 0.49117625 15.614583 11.959625 20.328484 -8.581531 5.198194 -2.2155297 -9.270401 -13.899451 4.768647 -17.748901 11.440463 18.49469 -0.8150403 -0.23413002 9.072196 1.6431057 5.445821 0.9207917 0.09254515 8.480945 -22.306446 9.499552 -3.980609 2.314453 -19.047653 9.743549 7.1205096 7.990318 -12.296447 -10.835316 -1.7474656 10.065612 4.2827687 -4.700073 15.0988655 10.08509 21.904228 -9.973155 -4.3612485 1.4112571 7.3095627 2.0860739 -7.68874 1.8483753 14.084281 -1.1126019 6.284718 6.9644966 12.100336 10.482445 -12.545103 -2.6670103 -5.6003985 -1.8021542 -0.579272 -0.22426844 8.300201 25.24268 -20.949268 -4.1614423 -16.044777 -2.3986745 15.853814 -0.8693848 -2.8635194 2.1763263 16.040213 17.03929 23.327042 -0.22686173 -28.028254 -0.107495755 11.490435 -28.271646 31.562536 21.527857 -2.565798 21.198315 19.363426 -3.3181322 -19.535824 19.63851 25.829432 -0.7159869 8.70704 1.5335394 32.698914 13.142694 -4.8912077 -6.6661873 3.2194834 19.164114 31.059238 -29.035711 -5.72794 29.510027 -24.880053 3.0567975 15.396671 0.42980772 -26.178503 3.7809095 -6.8767447 5.0812254 19.828468 24.4731 27.176783 -10.284335 -16.427856 3.7404215 -21.877762 -15.078198 11.429519 -11.797932 29.470406 14.514989 -19.745897 1.4412228 7.257622 16.994799 10.152185 -6.7344875 -0.20995344 -8.60855 28.38124 13.261951 -5.837909 -14.378806 3.1245344 -0.10510971 -9.119312 -2.2790961 14.565033 2.8252425 -4.554825 -1.1364444 6.828085 5.489616 16.01048 19.095602 -0.0031561106 -3.8619542 -7.9022765 4.3850937 2.961367 -0.10950294 -0.8439404 -1.1689864 -11.853609 -10.9230995 12.51473 19.59646 3.8182678 0.25153682 3.8007145 -2.9227521 14.274342 13.836074 1.9792674 1.3401778 0.44399515 0.24288972 -2.4774208 10.347913 -7.4771833 7.108015 16.359194 -2.1711848 -4.047388 -6.3473215 -10.154842 8.637075 -25.167255 -9.999117 -5.999188 1.213552 -3.0290391 2.5779421 -1.2364593 14.789049 -8.691528 -9.167988 4.3409214 0.8355328 22.85359 -4.6869793 -3.339446 -4.3535857 6.335963 -0.35017762 0.9058186 -8.845452 16.193935 0.9760266 2.89663 -7.2228045 -5.8817105 1.0939227 16.874956 7.842705 5.5026383 2.0603645 -3.3315108 6.6101823 7.7078023 -21.518005 -7.1802397 -3.9422896 0.15034235 -10.396348 -2.3899071 -4.532291 9.897925 -2.528088 5.949701 1.2801975 13.234308 -7.840694 -1.4431622 3.5413659 13.210055 0.5143962 24.56504 8.722739 -1.2085128 -14.626151 3.1092849 0.9742111 -1.1903874 -7.1714816 -10.319138 0.3706031 18.27983 -7.1304045 -0.8664305 -7.1961956 10.404814 -3.2554598 20.534163 2.422426 17.70588 -8.878316 3.7848222 -22.562397 -1.9163243 8.9992485 7.3566175 10.342676	3-hydroxyisopentadecanoyl-CoA(4-) is an 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyisopentadecanoyl-CoA; the major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyisopentadecanoyl-CoA.
57465470	1.9294208 4.5053062 0.7817865 -5.128994 -1.7465972 -5.794535 -1.7739042 4.637139 -4.8979535 4.484975 5.121449 -7.293107 2.6873097 -2.4768555 -1.41152 -4.4721613 2.2422352 2.7275453 -8.243421 1.9011133 -4.2606497 -5.894076 -1.277723 -9.753821 -2.9621 5.0835905 3.1311812 8.018194 -5.249348 -6.5905924 -1.6418164 -5.3391113 -0.17608128 5.9567294 5.4537396 6.09385 -1.8618314 8.888276 -1.2288226 8.558972 -1.8159246 -4.6027923 0.36982355 -1.9734164 -8.825923 2.162194 -1.0142276 2.0941043 -2.9939775 4.4727087 5.7307386 3.0655375 4.7142878 6.0425777 3.486708 -2.7470732 0.83798695 -0.83662033 0.83413 -2.3640096 -0.77579534 -8.171995 1.8018115 9.238264 0.80968964 1.06126 2.354976 0.12412311 3.731817 -2.0656478 2.523394 2.53918 -4.947551 2.5389898 -2.129883 -0.82832724 -3.3736837 3.600767 2.507122 2.617514 -4.8906527 -3.29391 0.5030427 5.8701706 2.4039752 -2.4347456 0.65062994 3.2296677 8.66051 -4.145302 1.244104 4.1367784 4.3177223 1.5701828 -0.5718402 0.90247524 1.2841202 -1.0408776 0.27938634 2.5299063 3.4162023 1.7274907 -5.3409615 -3.905243 -5.5703435 2.3867805 -2.2921972 0.21685797 2.1763499 6.424021 -3.8378592 0.74145335 -8.444982 -1.1269826 -0.7713777 0.008033371 -1.3244963 4.7052474 3.6285286 7.7825866 7.6529765 1.9017421 -2.965783 -1.3301315 3.2254379 -10.374988 7.225467 9.72043 -1.5010082 4.983096 9.373719 -3.4925458 -5.095788 3.4464488 6.474472 -1.9953611 1.3852787 1.26738 13.380246 1.597736 -3.6205058 0.97616726 0.30191126 6.477673 8.033044 -13.669522 -3.3602924 6.386609 -5.166152 1.5932431 0.40303916 -0.49008197 -8.43526 1.606856 -1.1143469 1.7594377 5.572219 7.4797254 11.480962 -2.105136 -11.387841 3.517287 -2.6035614 -5.7870297 4.6987305 -1.5264604 5.74455 6.3909473 -5.4668007 4.6435204 1.4210527 7.0116367 0.7944442 2.025438 -2.013766 -0.25895715 11.811275 6.1485868 -7.8130975 -9.330539 3.0758052 -0.23263441 -6.3233156 2.331524 6.960723 3.4526155 -4.3430843 0.87411654 2.9432116 6.7554355 3.9465866 10.3560295 0.16868374 -2.4385624 -0.47060844 2.1961842 4.281435 5.069712 2.8690307 -0.13243283 -5.1485796 0.08523851 3.4886143 3.1311448 1.2012924 -4.6202974 0.9875576 0.78495616 2.7969887 1.9441705 -0.82663745 0.7923192 3.9194875 -6.571212 3.496799 -1.7925977 -5.7391214 -4.6036596 7.198392 -2.578529 -2.4692063 7.9436035 -5.4395237 5.263352 -13.951964 2.9808776 -3.7890909 3.037513 -5.847718 4.4661336 2.5731761 1.609693 -4.3270802 -4.9514594 2.4927795 0.41643944 7.8449044 -1.6116655 -4.697289 -2.2610233 -1.0007266 -0.2818156 1.1510046 -0.98451626 2.3753908 -0.41969284 -0.15906519 -0.6741837 -4.279491 5.504277 7.415209 0.6406464 -2.3685446 2.0939238 0.5459084 -2.79917 7.8088145 -3.74277 -4.2132072 -3.5959141 2.7889984 -7.0609856 -1.7324039 -2.8800693 2.6989768 1.8959564 3.170684 -3.6177518 6.26908 -5.021847 -3.3859706 -1.1797149 2.7168562 3.3005383 2.2606776 7.93982 -2.7802505 -1.8070322 2.3335745 -3.0571434 -5.971146 3.2569454 -0.64145195 -0.8192924 6.5904226 2.564483 0.35995474 -1.7704519 6.5250535 3.8136847 7.806676 1.0930477 5.2338467 -2.0603082 1.6206688 -5.935638 3.7570016 0.61204594 4.3364077 4.139255	(7Z)-14-hydroxy-10,13-dioxoheptadec-7-enoic acid is a monounsaturated fatty acid that is (7Z)-heptadec-7-enoic acid which is substituted by a hydroxy group at position 14 and by oxo groups at positions 10 and 13. It is a hydroxy fatty acid, an oxo fatty acid, a diketone, a hydroxy monounsaturated fatty acid and a secondary alpha-hydroxy ketone.
6857566	-1.1606305 6.1750054 -0.19320588 -2.700705 -4.004238 -8.359832 -2.127213 1.5235075 -1.4286187 0.12386302 3.9841409 -6.2203727 -1.1694312 1.6145601 -0.52202886 0.62225753 -0.96151316 -1.0271754 -9.561468 4.218943 -5.422986 -6.0703263 -1.0845923 -4.8544145 -3.1918266 2.131576 1.8980252 2.8081903 -2.0829172 -5.405148 0.18920387 -3.2185292 -0.04240775 4.443195 3.2127295 4.868128 -1.455126 3.2338474 -1.9617016 5.152149 -4.1822367 0.80205286 -1.7756059 -1.3068813 -3.2397938 1.8216319 0.15499133 2.2878032 -2.8553662 4.234268 4.301598 2.155877 0.15442051 2.0610428 3.9310699 1.3512726 1.2380248 3.432632 -0.19822764 -1.5543327 -0.33724535 -5.094923 3.7336519 4.855993 -2.6621141 1.0550528 4.0440807 0.99783015 -1.6056141 1.1544874 2.726701 4.976 -3.35544 0.17121345 -3.1070504 -1.4562392 -3.7561548 0.3892539 0.6896623 4.1456747 -3.6221066 -3.8786738 0.05728282 2.4932027 1.8352425 -5.5570703 0.56647253 3.6834831 4.8738465 0.9434228 -0.5940196 -3.5497522 -0.39275545 2.997939 1.1346438 4.0203705 0.52392113 -0.13047455 -3.8423138 0.41053632 3.5474715 -0.25124422 -3.9469604 -4.6080074 0.7943193 -3.331337 -5.0190067 4.494236 -1.1425604 0.18853942 -0.93075275 -4.385994 -2.6438403 -0.25032884 1.4529802 -1.4322612 -1.5758276 3.461789 2.3471322 3.1599932 0.78318286 1.9839871 -5.0080743 -1.2808387 0.9466148 -1.6522902 4.6173553 7.052188 -3.2583451 -0.036579967 2.971323 3.211804 -4.7815404 2.052235 5.7736907 -1.3278458 -1.7135531 -0.9857593 8.461469 -0.5882741 -2.2982066 -0.38183075 -0.46562466 3.804386 6.9753985 -7.323456 -1.6910639 1.8347769 0.024938941 0.75211453 0.6166103 -0.6985099 -6.3254457 1.5327 2.7547436 2.291727 5.478208 2.998124 3.5971303 -1.123472 -4.2822003 0.733731 -0.50085986 -2.9090583 0.6759374 -1.263828 8.093753 0.16309503 -1.3857162 1.0397283 -1.0064738 4.41209 2.5953815 -1.2200058 -2.6762023 0.9889252 8.548672 6.4389505 -3.6404872 -6.3502784 -0.17990777 -2.4573429 -6.890592 2.2075615 2.3186414 1.0399616 -1.5729512 -0.74170405 3.654954 2.266686 3.5473921 4.4625835 2.953626 -2.4037166 0.81377554 1.9233438 2.8590379 1.4363 -0.4120016 -2.4726143 -2.0308073 2.4934423 1.9177672 1.7428542 2.2343314 -0.6767459 0.61850905 0.44440046 3.9042735 1.185502 4.81333 -0.88892424 -0.49857008 1.9553876 1.5925364 2.030198 -4.0344915 -0.3961221 4.5870357 -1.6354631 -1.8014333 1.6690578 -0.95071113 3.3014233 -5.786216 -0.42392445 -2.8913913 3.7076018 -3.7778392 4.031579 1.015511 3.5456715 -2.3200526 0.37583184 2.44691 -3.3576274 0.80521667 -0.41445982 -3.413607 -2.7248354 -0.9258528 0.24888927 0.9031512 -0.06659889 4.642746 -1.1504914 -2.3472939 -1.2985623 -2.378368 1.2626711 4.708772 2.3926144 -1.5662441 4.6053176 -1.048368 -0.5975586 2.5542166 -1.7109047 0.10342376 3.084859 1.7605969 -3.6148984 -0.77834934 -1.430269 -0.9325247 1.3167287 3.9703016 -0.32918698 4.0537014 -4.549485 1.9181039 -0.90880495 -2.4698598 1.9766004 6.2024264 4.4570856 -1.5330317 -3.1941273 -0.8615445 -0.34133703 -1.7329143 0.30890527 1.6073456 2.1026096 6.553527 -1.2580487 -1.6069055 1.1190451 3.8313074 2.221178 4.431266 -2.4503858 5.527221 -6.585827 -2.4750793 -5.381317 -2.680864 0.19427918 4.9744177 2.1292586	L-altraric acid is altraric acid of L-configuration. It has a role as a bacterial metabolite. It is a conjugate acid of a L-altrarate(1-). It is an enantiomer of a D-altraric acid.
91853210	-2.1303809 19.32105 8.974534 0.6883022 2.4857383 -43.253147 5.2557616 1.0974494 26.221327 8.785927 -0.80099887 -12.181586 -20.492151 18.194063 11.050501 -6.2734666 11.430669 -15.549734 -52.273098 25.365082 -12.824494 -29.703686 -24.21199 -9.928306 -21.833305 5.8867025 3.1775262 12.7486925 2.930823 -10.75474 3.495041 -1.5569496 7.145073 18.06358 37.467213 -1.2890997 -9.239154 21.251286 3.622314 -1.7216364 -25.27035 7.666236 -5.7753973 1.3021061 -7.6883445 1.8534472 -0.7471 13.147948 -2.2296238 40.950554 15.433169 -6.44701 20.140057 2.5432162 31.690302 0.17997937 -9.034117 17.669662 -9.882049 -5.4319534 8.414108 -16.43264 1.8118004 14.255671 -11.001854 -1.5324131 6.695884 8.828057 -1.2447855 -16.010908 1.139429 10.591973 -18.671038 11.290557 2.6913502 -12.202578 -33.651375 25.073463 -3.3634946 4.611881 -14.805619 -14.912243 -9.999567 4.2508073 8.174591 -2.5182533 21.40459 6.014111 15.658614 -8.366986 -2.0308738 -2.4705813 -0.3625853 3.362611 -3.0237815 -11.229926 19.255758 5.960088 2.0361426 -7.3414183 20.030296 0.42721832 -29.03629 -1.0024463 18.636368 8.59991 1.0955696 4.407403 5.435877 8.8486185 -14.765733 12.643392 10.253818 -4.8768353 30.768797 -19.000166 -10.187874 7.598613 22.14162 16.063581 21.464682 6.914249 -28.888697 -6.622283 11.545257 -40.40204 32.141087 16.655474 -25.39176 16.72026 -0.0149662495 7.531021 -23.054264 32.113354 46.409866 9.946556 14.9517355 -6.620322 29.23779 27.966358 -17.026192 0.9938503 8.569245 8.184356 46.43927 -13.831579 -16.691425 33.711956 -26.901546 6.6843753 22.068556 8.696247 -21.236706 5.727899 -1.9911457 15.578518 38.752426 22.094788 39.727276 -9.250029 -35.614273 3.0229475 -18.86561 -0.3978461 11.961391 -6.110499 60.36666 13.527831 -20.854458 -1.5576011 17.004559 23.411379 17.795778 -7.1378083 -6.836513 2.680536 25.748703 22.547472 -3.1839914 -0.87946594 -23.266548 4.9399023 -20.29083 -1.1343099 3.9770029 -7.993809 10.094925 -18.875256 6.2965927 -4.0562105 12.871553 12.393817 5.049894 13.491021 1.095211 17.454966 3.7247975 1.1291087 1.2847998 3.8755445 1.5144225 -3.1451426 13.408205 26.980078 13.406232 -0.8458748 -6.993841 1.4475166 0.26162308 19.469086 5.4294877 -4.6234293 -17.65795 -8.294917 -11.604342 16.19876 -4.1201863 3.010805 12.432239 -14.333852 -7.512195 -6.257813 0.8985206 20.072538 -7.6139803 -22.691196 -20.598154 4.709694 11.111443 7.0426965 1.7505571 6.475638 6.888826 5.737145 -6.9100027 1.2910472 25.419 -2.3601384 -27.513142 -12.670382 -8.298984 -4.607861 -2.019582 -3.1383042 19.454247 5.356147 1.3384296 -15.555434 -3.391122 -4.7844076 6.447092 6.4755116 -13.944335 11.118522 15.174177 19.127853 -1.769062 -32.527344 -14.95668 8.665194 -16.525482 -12.667076 6.333998 -1.2213693 5.4693747 -9.960357 16.055 8.33056 17.745127 -3.5892036 2.3416505 3.437996 2.3851306 -2.4568303 33.158867 31.60376 -2.4071624 -17.349262 13.912013 12.492833 5.526245 -9.59751 0.80142283 -0.76877934 19.966383 -19.855768 -11.492324 -10.498253 24.586481 6.5691776 6.878442 -12.194858 34.671425 -2.5211177 9.687022 -27.441683 -5.7043924 -7.1021786 17.197027 8.698483	Alpha-D-Manp6P-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp is an oligosaccharide phosphate consisting of four alpha(1->3)-linked D-mannose residues, with the residue at the non-reducing end carrying a phosphate group at position 6, and with that at the reducing end being alpha(1->2)-linked to a further D-mannose residue; prepared from the phosphomannan fraction of Hansenula holstii. It has a role as an epitope.
51351784	-2.9643638 27.84566 11.737178 -11.374826 0.05313443 -63.558712 4.6863956 7.40954 32.89847 20.713634 7.466477 -22.000597 -22.797323 23.889954 18.746288 -18.06342 17.780594 -23.185951 -82.61425 29.45132 -21.137375 -49.931885 -39.46426 -25.456793 -34.877087 6.7732635 9.716467 36.666996 -2.9433384 -24.994267 3.9157288 -6.1932054 9.585303 29.791136 62.785652 5.8687406 -13.850919 37.200607 4.6225686 0.055449106 -28.854189 7.8562307 -7.2945185 -6.8702946 -20.420374 4.7059445 -0.8002982 21.502699 -4.221819 63.735325 33.155376 -13.980046 38.450035 13.37325 52.893078 -5.6567874 -13.553938 22.948132 -15.553829 -15.336811 17.406551 -30.041378 5.61659 29.700752 -19.937817 4.277315 16.91389 6.321501 7.7678413 -22.98571 7.0709825 19.302849 -43.399784 17.484274 -3.0452094 -16.288683 -58.743557 37.695442 0.95973325 3.7010767 -33.571785 -21.637217 -18.50396 11.332711 16.833136 -6.9495287 32.301968 8.402417 33.733833 -13.349474 -5.174359 2.9017298 9.133601 8.861778 -8.526894 -13.985969 33.840725 7.690068 7.1570196 -10.075225 34.150898 1.6414824 -47.76545 -6.359963 17.466684 15.957369 -3.49459 0.67244625 12.446633 23.668182 -28.739235 18.388382 -1.6141509 -6.796922 42.937477 -28.698685 -17.935862 16.404482 37.96837 35.847496 40.904793 12.185787 -32.18614 -4.5183334 20.901207 -76.850044 59.66161 36.58326 -36.974144 34.577705 9.546702 8.659657 -46.868973 54.84642 72.618576 11.314032 18.377419 -5.0443697 65.86047 48.047947 -31.364998 -0.80708164 7.8035917 21.29937 74.057106 -48.0975 -23.500889 56.07522 -52.66827 9.438897 23.08404 12.8945 -46.20941 16.322964 4.017086 17.316952 60.016754 45.903194 74.43507 -18.184477 -67.38941 8.024088 -32.1015 -12.422468 22.015831 -10.98152 85.18744 32.587765 -42.394436 3.1879406 30.063799 46.92983 23.069168 -5.65865 -16.710758 -4.3798175 54.61985 46.727055 -12.537967 -15.180327 -31.078884 9.215604 -36.55326 -0.8533702 12.481582 -6.372647 5.7400503 -22.584007 11.456605 0.29278037 20.558266 33.44293 10.51955 14.790924 1.0604439 22.639273 12.504366 3.1330938 5.7937384 11.862289 -3.4300237 -5.2036805 23.10359 48.066315 17.186653 -4.666063 -5.5295486 -1.4821708 3.8877048 28.39226 -0.99833155 -6.9388294 -24.299974 -21.313326 -14.469045 22.051579 -4.2299995 1.4053745 27.107218 -18.942055 -9.737352 4.8190355 -9.585772 31.95666 -26.765602 -24.531973 -33.43275 10.770707 12.120807 18.039965 1.2850132 12.313229 3.2652922 -3.507634 -1.2361263 4.324464 40.667393 -9.834255 -45.38124 -26.122553 -9.21055 0.3713646 0.72063977 -14.087106 26.49135 11.053706 3.3792102 -21.504618 -10.421792 2.333703 13.569194 9.047091 -14.811503 17.430387 21.036856 23.280426 4.6044264 -51.09816 -22.716341 8.203334 -21.221905 -28.319057 4.325627 -5.382873 11.988513 -6.718438 24.12756 19.120895 33.785965 -10.649003 -2.3681536 0.53840494 10.249884 2.2740967 49.520317 50.154144 -4.4605503 -23.246202 26.314926 19.437609 -5.2796946 -2.3214521 -4.223517 -2.0889833 37.683693 -28.683046 -17.873442 -16.218836 44.80367 16.002499 24.650291 -11.583959 56.19346 -5.2254524 14.682185 -50.33677 -8.523142 -4.2702804 27.483768 16.251974	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
448487	-2.8181636 8.966021 -2.6292386 -7.5761366 5.42541 -9.623503 -10.327308 7.4654074 -7.6278524 4.039294 7.377663 -9.641215 3.8517766 11.182375 6.6097345 -4.8434634 2.3029425 2.3079922 -12.477343 5.3696656 -8.269552 -3.7132614 -1.2021295 -11.793184 1.5993758 -0.3356606 -0.4395475 9.033209 -5.009296 -5.5123696 -2.0336552 -1.2827065 4.9972506 3.3656642 -1.1675233 6.3692546 4.560541 3.1877496 1.2563608 0.007692218 -3.999805 2.7114964 3.0184917 -5.212551 -5.925388 -4.962091 11.403145 -4.284593 -1.4276595 7.082969 9.0674925 2.1580694 5.040694 5.877149 -3.0403004 -1.7783171 -4.5221963 -8.267053 -6.7336884 0.059878852 -3.377247 -0.69088984 -0.44521517 1.2497369 -1.42903 2.9523451 -2.8290608 -0.58593965 -3.081194 5.8682504 0.15191966 3.2612753 -3.8171403 1.9561741 -3.8832667 -1.3224082 -6.8916373 8.699218 7.677369 9.471197 3.0667708 -6.0293617 2.8248892 -0.18544683 -2.8172235 -0.27956313 2.9876916 -3.099105 10.258064 -4.7506175 -2.9253092 -10.79721 -0.4709751 0.86227906 2.4439886 0.6611329 -0.023659319 0.057935327 -10.923355 0.5440796 -3.3525293 -5.3876524 -8.813975 -5.2732687 6.9728584 1.1181428 0.8641692 -6.4525056 2.6628635 2.6556168 -6.640863 -6.362511 -8.236375 -4.476929 9.152558 -7.075915 8.377285 1.55884 2.2140687 9.814609 3.6280007 -2.2204518 -10.123117 -2.2964056 14.386818 -9.434557 8.581074 10.047189 1.2948098 1.5248483 9.233163 1.0535495 -10.068582 2.4322472 10.051731 4.9191732 -4.9321423 -8.358192 5.007951 6.5830917 -2.674744 -0.8107593 -0.20077208 8.737946 14.558538 -10.958696 -2.1218963 2.1040313 -12.894554 3.2640283 16.023245 -7.794961 -18.061523 2.229511 -5.2718277 -0.31451032 5.6579766 1.4321516 2.8981743 -12.685476 -2.5712602 -1.1518874 -6.6487885 -5.319534 9.251227 -5.021007 16.418789 4.339842 -2.1818156 -5.31863 -1.6444248 -2.6617508 11.258043 -2.2607841 5.5302105 -6.212573 6.524885 -1.8521969 -9.214644 -0.4463437 12.71005 -1.97041 -7.418976 -2.3338692 8.651461 0.6008878 -9.665471 3.8805242 -3.8479524 1.1500164 14.455177 -3.1927133 -1.9427052 -4.574767 -8.765761 -3.1741686 2.3084764 0.0965049 -0.6713208 -3.5490832 1.5575774 -15.763658 2.6490414 3.9744065 -0.57076395 1.8559074 0.22312263 -1.9939734 11.59593 5.370572 -1.2615235 11.73022 5.3177414 3.9528134 7.422011 4.5762353 -5.8686934 4.5529294 -1.4388586 -5.4287324 3.6189218 -15.628012 -10.926544 -3.990919 -12.390931 2.4175665 11.899477 -5.6942296 -0.10617074 -5.577185 -0.13423328 12.685937 2.5871599 -5.8516946 -3.703017 1.879241 -2.2099648 0.789583 3.5751922 -0.58797574 1.7832289 -7.737344 -5.2249722 -0.6537455 0.81440777 -4.3889594 5.57065 -0.79400426 -5.655003 4.3026805 3.5593376 9.331227 5.0669203 -1.5939989 -7.370413 0.04952261 7.5754085 -7.841346 -0.33944222 -11.382737 -1.814078 -6.1840324 -10.317671 6.811022 -10.350228 -1.5754436 -3.9390378 2.7842011 1.6267847 7.1160707 2.30295 -0.4086812 2.7358513 13.347415 16.146873 -7.863382 5.5641375 7.674496 0.6071105 -0.0010462385 -9.660042 -11.774893 -5.682037 10.094606 6.990676 -4.454278 7.8843775 -1.2373928 8.279359 -2.7146683 4.499247 1.7651688 8.4591255 -3.4343805 2.658441 -6.1643434 4.9045653 0.90455973 0.4442035 5.081572	Oxidized Oplophorus luciferin is a member of pyrazines. It has a role as a member of oxidized luciferins. It derives from an Oplophorus luciferin.
129011089	4.087328 7.5712037 0.6394105 -2.8286796 -2.5236354 -14.252684 -3.7835076 -0.3950562 6.028016 5.4682307 6.2891397 -7.2975564 -5.4395595 12.6617155 4.291898 0.49411038 9.9356575 -3.8568516 -15.989634 10.329741 -7.9784613 -11.263698 -8.933642 -5.975624 -8.003048 3.2041154 1.3073014 13.692043 0.92525923 -4.1777472 1.4732615 0.9232534 3.3748183 8.407262 13.991417 -0.17274618 -1.0935762 6.44828 -0.55291814 0.01479581 -9.916799 3.6668773 5.788602 -1.8552535 0.86915195 -2.6466017 4.599462 -1.5451362 -1.9269385 12.47684 7.831244 -3.8762271 6.9290485 0.74886423 7.072532 6.194621 -3.6246443 5.9285145 -4.1327753 0.6861335 3.3723578 -6.2974963 -3.8023531 7.3775144 -4.7198634 -1.8344927 2.5528276 5.1811833 0.50251305 -4.2886024 -1.5564424 4.2893143 -5.453714 0.38664055 2.223222 -9.075358 -11.425441 13.148874 5.327692 5.684359 -4.7498016 -7.770835 -3.248384 5.08572 4.1356087 -6.931236 5.0334244 -1.9340104 11.897674 -5.1447163 2.3780122 -5.0554743 -4.1184688 3.3636642 -2.2095885 1.6248165 2.6441936 1.7697139 -3.987261 -3.122252 5.4407835 -10.641271 -13.309314 -0.35230705 10.183249 4.814866 -6.274568 -6.648515 -2.7716014 5.446405 -8.560257 2.892315 6.073337 -1.1254191 13.631428 -10.509072 -0.46532008 1.0331835 8.910969 9.147736 6.961239 2.377156 -8.297876 -5.267001 9.845391 -15.911409 13.404607 7.3203545 -10.173157 8.140461 1.8494554 3.0288906 -13.6370125 6.836446 17.320496 7.013882 6.558053 -0.6654366 11.226829 11.085683 -7.6233406 -0.6740317 2.1906962 6.360998 11.132307 -6.6085577 -6.518491 8.999499 -8.374927 2.4544501 4.120117 -0.3848645 -10.466197 2.0408387 1.6230595 2.0728195 12.7492075 4.378575 9.46858 -7.294647 -13.289156 2.1380646 -7.540022 -3.743441 -3.1068547 -4.9559126 20.079432 5.368357 -6.845346 -3.10723 1.0604999 5.4859166 6.611428 -0.8754545 -2.2350233 -1.5029794 3.8628216 9.435619 -2.9378974 3.8442826 -2.6099598 3.9651678 -12.282733 -1.6108059 4.7499237 -4.12777 -1.0226833 -3.7900543 1.3815093 2.443309 9.825486 5.5701113 4.958712 -0.55037725 -2.4557781 3.9752111 5.98846 -0.8053639 1.0015144 1.8531346 4.1449637 -2.6470344 6.5081677 10.302334 5.401377 3.477595 0.2787981 0.76927453 2.106557 8.333382 -0.7909167 0.3387973 -6.3617077 -4.4711947 2.3236473 5.639094 -1.0645282 -2.8148232 0.40685144 -2.426635 4.379898 -8.813393 -4.7803745 2.9622114 -1.8456861 -9.393185 -2.1669078 -0.60501695 1.8335534 2.4454234 0.523954 3.170701 5.233525 0.43356276 -1.194284 2.5646243 5.40724 1.0030262 -4.5296297 -6.4757905 -4.871786 -6.053127 -6.1742005 1.2416544 0.14330973 -1.1085804 2.4290352 2.1428978 -2.5999124 -3.8728375 3.1529825 5.027933 -2.9049325 5.4902534 1.3924551 9.210981 5.104573 -11.798997 -0.79198945 1.0803688 -7.7351956 -1.563337 -2.696912 0.8649109 -7.435361 -4.6999955 2.2236924 0.05886043 7.5944543 1.868953 0.08690482 -1.1367629 -0.8026917 9.764813 14.205066 2.8248906 0.94281346 -2.7306461 -0.032153517 -2.8485105 -8.679618 -8.087895 -1.261521 1.9400395 4.6055975 -10.4445915 -8.146744 -4.1949043 12.751029 4.4853907 3.1595764 -3.3295422 16.454597 -1.1173261 0.17210318 -13.237414 1.112952 -5.819326 5.580357 6.4027476	4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide).
5503	2.1432977 4.6558623 -3.4809403 -4.295561 -0.523242 -2.6197257 -5.7860165 4.4633803 -5.2849298 3.091888 6.8627324 -5.6133537 0.08210677 4.3781304 1.1141403 -2.3914258 3.6576562 0.13786504 -4.5148363 4.3771677 -5.786158 0.60979575 -4.2336884 -4.9044757 -0.4027639 -0.6647787 2.6321166 7.4606433 -4.38812 -3.3562877 0.13451952 -0.24651305 0.44664118 6.6227355 1.8543253 2.4396627 2.1265442 1.4442714 0.80906546 -0.3611491 -3.5701334 1.4148238 5.3622546 -0.22139947 -3.117052 -0.8247608 6.771144 -5.1483 -4.387689 3.629169 5.501375 1.9318733 1.9265902 1.2610816 -1.522979 2.9373024 -2.3145013 0.7992277 -4.695539 -1.1087826 5.043448 -1.1946807 -1.1072686 1.5443245 -3.8541744 3.9866807 -0.19829091 2.7574396 0.42347705 1.0145015 0.81256497 0.71387213 -1.5221245 -1.3074577 -1.8069859 -1.4688073 -3.172837 7.778372 7.2556305 8.400734 -2.4967687 -4.7286396 -0.55304825 5.05066 2.0281763 -4.466051 -1.5379258 -1.0842798 10.323932 -3.3366237 -1.8032035 -4.7076793 -3.7418182 4.6388087 -2.40941 5.1019373 1.674747 -2.6279292 -6.6747017 2.953114 -2.5878205 -5.284934 -7.0667443 0.009723108 3.3465245 0.25149828 -3.7364728 -5.3341465 -0.7145133 3.8596668 -5.821949 -1.2741753 -0.16321805 -1.254592 5.7754717 -2.9846876 2.861416 1.7406956 0.89775926 8.197943 -0.2597204 -1.22718 -3.9835205 -3.102687 6.2464194 -4.4520164 8.03031 2.5535216 1.5758295 4.8708396 5.001852 1.551773 -9.364916 7.4842744 5.478509 0.387858 1.8957865 -3.4529874 3.2524748 5.442656 -0.88403296 -1.2109594 0.79718345 3.1030529 6.8316827 -3.6647687 -5.6842837 7.224325 -3.10096 0.922542 3.8070872 -3.4892113 -3.1692603 0.18160829 -1.0496252 -2.3191588 2.0193832 -0.26863188 2.363884 -4.716709 -2.4854498 -2.4453847 -9.345524 -1.3123771 0.6436369 -6.1843886 9.100492 5.33571 -4.325796 -3.9597673 -1.4788218 -1.6669365 5.407339 -0.37287396 0.7305703 -0.880016 1.6777155 3.805848 -5.0912385 -0.411604 6.0130463 2.5451157 -3.5894415 2.8170745 2.8319821 1.7979794 -1.7725571 2.2259872 -2.543918 2.166613 7.8966293 1.1226218 4.611479 -1.9521111 -4.3722963 -2.051387 2.264319 -1.211152 0.47665825 0.22794798 2.1738937 -7.3689036 2.6661632 5.256133 1.0003741 4.6067696 2.6743982 0.1270171 3.7201285 8.043289 -0.33348653 2.4070647 -0.052631244 3.045278 5.939904 1.2996714 -1.4356549 -2.8749557 -3.0674324 1.264407 3.284214 -6.062855 -7.331103 -4.338607 -3.0087464 -2.158697 2.8591032 -1.6760422 0.6579714 1.6037083 -2.6740386 5.2521315 0.85031307 -0.45387727 0.29963103 3.6673298 -1.2755502 1.0622258 0.535884 -2.0066028 -0.55092406 -4.152692 -5.08771 -0.27679214 -6.079564 -1.3781585 5.965626 -0.1488325 -5.514602 0.93225265 3.5073504 5.338982 7.224515 -0.13756533 -6.465691 2.0725691 3.3471744 -3.033288 0.8231722 -6.478255 -2.4393778 -0.1537612 -3.1451683 4.4761214 -4.7945924 -2.762028 -1.8774248 1.291059 3.5497875 5.797449 1.1077378 -0.7510595 0.53568816 6.9335814 8.593935 -7.9543486 -1.4427454 1.0190032 -0.7389562 -2.5155678 -8.355944 -5.467537 -4.26431 5.672397 4.671637 -5.4578867 2.91786 -2.1525831 4.17588 -0.10556529 4.993227 -2.534982 5.4033713 -1.705554 -0.53172714 -5.6648955 0.7310093 1.0165533 -0.13352953 3.6604676	Tolazamide is an N-sulfonylurea that is 1-tosylurea in which a hydrogen attached to the nitrogen at position 3 is replaced by an azepan-1-yl group. A hypoglycemic agent, it is used for the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent and a potassium channel blocker.
8138	0.8672123 2.2572944 0.7186245 -4.121835 -1.4030141 -1.8890662 -2.3322911 2.610109 -2.9255428 3.2307909 2.9560971 -3.2065518 1.7695487 0.3064972 -0.8867454 -1.9630914 2.6751335 1.9248853 -4.448588 0.999443 -2.2106209 -0.80735636 -0.5127448 -6.2347527 -2.3480678 1.4916513 0.3652082 5.244775 -3.0853782 -2.587186 0.22509113 -2.5479047 -0.8948387 3.9287872 4.1672525 2.6302586 -2.797258 7.655286 -0.70447874 3.6365623 -0.6240407 -3.995001 0.12061018 -0.92139256 -3.9154444 -1.5263972 -1.5094571 0.9278203 -0.9983419 3.840387 3.9877589 0.6006302 3.6495657 3.7029796 2.0346098 -1.8703153 0.33523256 -0.0939326 -0.00894393 -1.4721472 -1.0399463 -4.6434293 -0.9580842 7.847527 2.5165358 0.025955439 -0.045515664 -0.9376632 3.9173818 -1.043198 0.64391744 0.23430476 -2.3784769 3.2757802 -1.1680694 -0.35411182 -2.9913 4.2617793 1.6780968 2.5494204 -4.0756187 -1.3935335 -0.26775044 4.0202622 1.9330566 -0.16490856 -0.12615404 0.9801477 6.155467 -2.9351902 -0.002999559 4.7696457 3.6034374 1.142389 0.48702687 -1.049892 1.3002818 -1.0745595 2.923993 2.5811388 2.881645 0.9095882 -3.3219879 -1.2331752 -5.252354 3.1768532 0.9952195 -1.9034295 2.3789923 4.535374 -2.0528476 1.5548997 -5.5769143 -0.44695753 -1.1188695 -0.27549815 -1.3896912 0.91154855 2.923455 4.2184544 5.5587096 1.6031816 -2.225632 -0.6816431 2.4078846 -8.05097 3.0158913 3.5360634 0.18954876 2.7729213 5.067608 -4.7403455 -3.1879802 2.8187914 3.4927323 -1.5137722 1.782401 1.887321 7.5593977 1.1272616 -4.2514877 0.42497727 -0.407548 2.1356478 5.8790774 -7.9335437 -2.9711676 5.6063786 -5.7361326 1.6588324 0.47718123 0.13841282 -4.788474 2.8017495 -0.9731395 1.6107574 2.0633042 6.428536 8.887223 -1.2671568 -6.2998214 1.8721662 -2.386652 -3.9303715 3.2224302 0.5025562 3.148033 5.794411 -2.9707112 4.016265 2.2856941 3.823835 -1.5781881 0.043558888 -0.5806902 -0.7993947 7.6103735 2.553608 -5.217048 -5.0929446 2.0247774 0.45190385 -1.4002911 1.0738976 4.9689617 1.2147595 -4.045069 0.42984688 2.62655 4.198997 2.2798443 6.174557 -0.7922661 -1.1981084 -0.64344287 1.1444635 2.9114387 3.1082273 3.633184 1.4190134 -4.2933683 -0.09240471 2.9348302 2.4335046 -0.334304 -4.251256 0.8446002 0.2227822 0.43630707 1.4629873 -2.516797 0.94038 1.9056453 -5.608815 1.2031982 -1.679413 -3.3824453 -1.9127684 5.224698 -1.0953236 -0.87259996 4.7314634 -2.7049315 3.8193545 -10.1566 2.1257522 -1.8929553 0.9110537 -3.7580214 2.7639096 0.8050767 0.6899339 -1.7202448 -3.8621595 1.272847 1.1447299 5.754169 -0.4397845 -2.628351 -0.6455301 -0.11934213 -0.6921843 2.43668 -2.2522955 0.20267338 1.2056627 1.2403762 -1.540089 -2.3356023 3.931442 2.7270834 -0.30464807 -0.5336985 -0.5322099 2.168239 -1.3348627 3.6092196 -4.5901837 -3.04303 -2.609772 0.5827961 -3.1632133 -1.1796415 -2.9848905 1.497535 0.17569953 0.77542055 -2.5604255 3.6419916 -1.1725686 -4.030122 -2.260881 1.7540394 2.4176369 0.113746256 4.1917815 -1.0950903 -0.13480023 3.8512783 -3.1397598 -6.2209306 -0.35006058 -3.6174254 -0.7515727 4.001839 1.0422435 0.8364815 -1.9761009 3.9350388 2.5260925 4.819803 1.4122272 4.538068 0.67854065 1.7612087 -2.7708697 3.0581405 -0.3457413 1.6355212 4.2831116	Methyl undecenate is a fatty acid methyl ester of 10-undecenoic acid. It has a role as a metabolite. It derives from a 10-undecenoic acid.
102512473	0.8771217 8.774861 -2.9385147 1.6975178 -4.5765133 -10.528212 -2.6248071 2.5603197 10.919834 3.5735474 2.43273 -7.9878182 -4.0307775 12.636551 -0.34764954 -0.29087874 9.839621 0.4283228 -19.625036 7.8955774 -3.2233913 -11.889737 -8.691984 -1.3798014 -7.88135 -1.4271841 -0.7888963 8.285281 -2.1426346 -8.767688 0.07950392 -3.0448155 3.6261883 10.559414 12.469188 1.7236171 -3.3027425 4.359866 -6.035421 -1.5796826 -5.7762055 5.7196546 5.7743983 -2.8518229 -6.050786 -0.4536648 0.5669706 6.3265824 -0.45170483 5.652448 8.149004 -6.867837 6.290475 3.705533 2.3439095 -0.5656418 -3.3374696 0.23421983 -4.2594466 -2.5033364 5.182085 -2.7236094 -1.6013699 10.186155 -6.0682116 -4.3315916 4.2886887 10.324752 -0.7679373 -5.262241 -3.2690663 4.2921824 -7.165985 0.28059497 3.3125625 -7.6523156 -8.4950485 11.737599 5.5913854 8.307781 -1.7708635 -8.006829 1.3925426 8.975363 -0.3652134 -3.4153523 9.568367 0.34242868 10.59849 -8.553121 -0.7332202 1.4263532 0.050143003 1.4140731 -6.000394 5.2626657 5.246013 2.571809 -3.3813922 -5.0604467 0.4771257 -4.845581 -12.072994 -0.12835282 12.261961 3.2449727 1.5987024 -5.684424 -4.545894 10.593308 -5.490651 -0.20858961 2.6794498 -4.5473595 14.270222 -6.061477 -1.5752504 -1.8007331 9.755856 6.9184923 6.0733166 -0.6940698 -16.284903 -3.4004984 10.818183 -16.17304 15.450837 5.1486235 -2.0938144 10.871542 3.4847302 0.9115173 -12.900028 10.167296 20.70955 3.1109254 9.751026 2.5660355 9.692928 15.828 -3.1533182 -1.2021828 0.94261426 3.9218829 16.75369 -1.3196661 -11.204198 16.477306 -7.7060485 -0.058452442 6.8431754 3.199843 -18.403961 -0.6254616 0.14251083 0.07727705 16.201828 8.820237 10.668155 -6.7125664 -11.07591 -0.8300182 -16.210373 -0.14987294 -2.2533684 -5.698517 24.455648 7.307065 -13.809412 -6.886114 3.236998 5.7431808 9.095368 -3.8917294 -2.332768 -3.1998434 9.67732 12.12688 0.99760115 8.270933 -5.827689 1.0013666 -8.512166 -1.8276126 3.8866606 -6.5234094 -1.0751927 0.3427978 3.7801104 -1.6299548 9.771883 5.915218 1.4647728 -1.5430868 -0.21229097 8.33605 5.678194 -1.4825141 -0.21055472 4.9072795 1.2102306 -4.056583 4.053607 11.698339 6.450567 3.5762663 4.611349 -8.725411 3.5451133 5.9189825 6.9930696 2.1121821 -3.7850432 -1.3478892 0.65735626 4.1663013 1.511779 0.51140624 -1.3514773 -4.0649023 1.6323224 -12.178957 -2.7104857 2.0632498 -9.626741 -11.094064 -5.0043125 -3.0754874 1.8500601 -2.050433 4.0044875 4.417843 4.5719686 1.6429454 -3.45415 0.18432882 9.283208 0.5640042 -4.46442 -8.466073 -3.0675616 -7.671815 -7.316485 2.9824514 2.6340027 -3.409784 3.2934177 1.4905702 -3.2712748 -3.4818516 10.116098 5.3764415 -6.001112 -0.7341839 1.6193376 8.021566 2.8937387 -11.693233 -4.44541 -1.0870273 -4.9044704 -5.583013 -6.3335752 2.1511106 -4.438667 -6.3854995 4.009486 1.4320931 6.3159885 0.11794762 4.7753053 -0.4277293 -0.49267536 4.410025 12.535492 6.7323017 4.212658 -2.9541636 -1.2397218 -2.4799721 -5.129752 -6.2349586 -2.8394701 2.827476 7.3411703 -9.932309 -10.030526 0.49296558 10.830319 3.0662704 1.573574 -5.589301 21.409496 -0.6432199 2.1117518 -14.111258 2.9587617 -2.7252874 3.4512296 7.6648607	Thymidine dimer is a nucleoside analogue obtained by formal cyclodimerisation of thymidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue.
86290180	2.1945808 6.2940197 3.0857317 -6.890919 -0.80678 -5.743448 -4.814428 2.9707656 -6.346527 4.7987003 8.373482 -6.386152 1.5851753 0.1617175 0.159557 -2.4279704 0.38535792 4.9843373 -10.668258 0.98042333 -4.4476137 -3.205601 -1.0449245 -9.718522 -3.5395598 6.1620755 1.8521367 8.925919 -4.112526 -5.0327797 1.7882246 -5.6716375 -2.5874002 4.758627 10.060632 5.748555 -2.7153182 8.928176 -2.072345 4.1086164 -0.28344172 -9.337958 -1.4880444 -1.741579 -7.4017086 2.3150613 -1.0056235 3.278664 -2.060174 6.063936 6.8583994 3.5308294 6.2811813 3.8399162 2.5566154 -5.918607 0.86970615 0.9806768 0.039257348 -4.4853773 -0.65519917 -8.949207 1.1643615 10.788896 3.6362054 0.5631075 1.3727931 -1.3316147 3.0394495 -4.867067 1.3672893 -0.17719457 -3.9230452 2.7115395 -2.2872226 2.4854827 -2.7984269 6.5135202 2.2677457 2.2739768 -5.5176644 0.15766162 2.0830016 7.6490307 1.5441527 -1.5982507 2.6146188 1.5180298 10.515969 -4.730906 2.5561624 2.6690943 5.3612456 -2.6718786 -0.6670618 0.7312795 -0.5836467 1.7290232 2.2824001 4.1791034 4.8520308 2.9918883 -4.985074 -1.9225115 -4.9665413 3.64686 -0.36009777 3.074189 3.5855362 5.555617 -4.8623357 1.1716374 -8.32278 -2.944193 1.5358112 -0.55782825 -5.6034317 4.915199 6.4430227 8.431101 11.138145 3.022335 -2.480229 1.0380819 5.0890875 -14.328401 6.9891114 11.394037 -2.779394 5.7162747 9.04906 -4.794883 -3.712821 2.351597 6.8038254 -3.7553413 2.7821798 0.6358014 11.766076 0.9915453 -4.9013734 0.9938383 3.0550127 5.3959484 9.0121355 -13.346821 -3.1754832 8.744445 -7.695497 0.14300498 0.46219987 -0.41547966 -8.991834 2.8597543 -2.0532234 2.1438017 2.9628098 8.723373 12.191318 -1.638201 -8.466842 4.121587 -2.5141037 -6.238587 7.060076 0.93126506 4.4306436 6.635868 -3.6632802 6.722665 1.8114439 8.912306 -0.97823584 -0.1549265 -2.5956104 0.7896806 12.091366 4.4617867 -8.282126 -9.757669 -0.18673973 2.0865498 -5.207236 0.85283923 6.1848187 3.063023 -1.792019 -0.9862671 5.3035593 7.040724 2.032195 11.89643 -1.829221 -1.9173609 0.9040786 3.8480215 2.729565 4.154695 5.174803 2.0378768 -1.603867 1.3556598 2.9372814 1.1901089 3.5226195 -4.859931 -0.39399436 -2.5639699 2.0041707 -0.6929588 -2.40362 0.65146935 3.9924257 -7.4911733 0.10648996 -1.3873131 -2.3815784 -2.5233424 7.1423626 -4.309838 -2.6966631 6.5824323 -2.6776302 4.4952927 -14.375042 2.4232688 -6.526557 -0.309078 -4.852223 7.188714 1.4623802 2.028743 -1.8916556 -3.1775582 3.1557345 -2.4508982 8.131205 -1.1458712 -5.9370985 -2.8096247 -1.9837664 -2.5025613 2.8152175 -3.2523031 3.5623994 4.507177 -2.3445776 -1.4565694 -4.8764954 9.396598 6.209331 0.48374194 -0.038221434 3.6912348 3.47812 -4.8088293 6.7360597 -5.6710796 -5.65751 -2.359648 2.5273833 -4.2063446 -1.6317992 -3.4878259 4.353422 1.7277312 4.9567776 -3.5076149 8.100927 -2.8060067 -3.487232 -3.068621 -2.0140078 0.8894119 2.119582 11.260737 -1.3350551 -1.0410898 6.047576 -3.8794951 -4.6275525 2.7916923 -3.1812003 0.4399315 9.030539 4.4823895 -1.0046238 -1.5310044 7.1892724 6.831343 5.5307627 2.1783323 5.4725804 -3.1806648 2.6054423 -4.6792436 2.1141548 0.73605 2.5554929 2.4455867	Sphinga-4E,14Z-dienine(1+) is a cationic sphingoid obtained by the protonation of the amino group of sphinga-4E,14Z-dienine; major species at pH 7.3. It is a conjugate acid of a sphinga-4E,14Z-dienine.
2564	-3.6335113 5.9301553 -3.404906 -2.7321854 3.0592325 -4.5636144 -8.101688 2.4241838 -6.0516686 2.743623 5.1727495 -5.287873 0.50939924 5.8086567 3.7590322 -0.18750668 -0.17897558 0.58585924 -10.199769 4.1462374 -5.6924505 -1.124862 -0.24449027 -6.919558 -0.39713433 1.126139 -2.7674842 7.070241 -0.010690033 -6.9371667 0.292849 -1.0144885 1.0486649 4.538707 2.311252 3.6922553 1.7461897 5.1880345 -0.9671965 -1.8462386 -3.7131789 0.10225237 2.7023482 -4.2813115 -4.118339 -2.905884 6.3314376 -5.444265 -0.36043587 3.162628 5.5915956 -1.5620326 4.9166803 0.6037069 -1.1107938 -1.2207568 -1.3338779 -4.0666866 -4.908621 -1.0783453 -4.433755 0.7747568 2.0633004 5.8755727 -1.7121727 2.4428682 -1.3156093 -2.9057355 -1.7461224 2.1911855 -1.2340161 4.404394 -1.7153685 1.9721184 -3.039413 1.2357765 -1.8834437 5.425224 5.716414 5.9818797 1.1140618 -1.5044379 1.7979008 -1.0041397 -1.931278 -1.0444572 3.7808266 -0.011898369 8.191923 -0.8502851 -1.9120017 -6.0816536 -0.43574268 0.7991607 0.014314424 1.8376073 -2.9352655 -0.28093073 -2.8928995 -0.11815113 -1.2437264 -2.697831 -3.4419413 -3.0186882 1.4773217 2.5923252 0.14875509 -3.4430616 -0.53228295 3.1746333 -4.570826 -5.545163 -6.832785 -4.786371 5.329397 -2.982088 3.4042234 4.5806684 -1.4928383 4.6704 2.3646538 -1.4713013 -5.6268244 0.07820545 6.390931 -8.038564 6.6595006 5.7812424 1.1649745 1.563821 7.1864696 -1.4603069 -8.909346 4.5885534 5.7120547 3.1902683 -2.1186266 -4.6881285 2.2658343 1.2624283 -3.2970073 1.771 0.4435989 1.6956685 7.295578 -7.220382 -0.017365776 2.8550208 -7.3589854 2.1307392 7.7620287 -5.368977 -8.981353 2.6956904 -0.7392452 -2.12194 3.3888412 -0.46359146 2.0130858 -6.9923186 -0.08339933 -1.2688271 -6.9864545 -2.15514 2.7727344 -3.0711758 11.162376 5.1125584 -1.5085396 0.496724 0.82043916 -1.5875909 6.0359173 0.116180375 3.8539646 -6.2049255 4.4807887 -1.662765 -8.661459 -2.1431246 6.2578335 0.19064642 -4.585127 -1.6122189 5.401787 1.147464 -6.064063 4.054057 -3.26608 -0.63263726 9.107219 -0.06285623 -1.2822602 -1.8667183 -2.6607015 -3.51058 1.5846514 -0.60459006 -1.1072977 0.12549374 3.219402 -7.625109 2.4729655 1.1488607 3.3592277 1.03277 -0.11036849 -1.1303213 3.7973678 2.4470623 -2.4538388 5.9238396 4.079856 1.6848919 4.494759 3.2472117 -2.9711397 4.3428063 -1.2608465 -1.5863116 2.5751493 -9.656264 -5.313717 -2.3308997 -7.0724697 0.21944332 4.7795963 -3.5027323 1.2485714 -2.0815544 2.6107926 8.187953 1.5169445 -2.0058446 -0.6673412 2.3510735 -1.8426874 0.34147483 -0.467896 0.88816094 0.16111034 -3.615268 -1.24028 0.7537608 -1.7971839 -1.6568457 3.603557 0.3533246 -5.552872 1.560695 2.5612736 3.6230943 5.095592 -0.4540848 -4.0159936 -0.8743487 3.884548 -4.614333 0.24804321 -4.520231 -0.0068982095 0.6449124 -3.7160127 2.688404 -2.9142678 -0.19788438 -1.870769 0.33064276 1.5822395 5.1944733 0.17366372 -3.1265936 1.7660056 6.2478056 12.621193 -4.695737 1.1510804 3.0989244 -0.8701141 -2.2164192 -7.259723 -7.743889 -4.293934 5.861212 1.9705733 -0.5155853 5.5313673 -2.8646948 3.0009964 -1.030409 1.6310132 2.7822433 4.8915524 -4.169287 3.3105094 -4.92934 1.7249316 4.3033338 1.8952645 1.9509006	Carbinoxamine is an organochlorine compound that is 2-(4-chlorobenzyl)pyridine in which one of the benzylic hydrogens is substituted by 2-(dimethylamino)ethoxy group. It is an ethanolamine-type antihistamine, used as its maleate salt for treating hay fever, as well as mild cases of Parkinson's disease. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antiparkinson drug. It is a member of pyridines, a tertiary amino compound and a member of monochlorobenzenes.
4068942	1.9540355 2.4001913 1.5300841 -6.0233936 1.1463897 -3.7410536 -1.7215803 4.941485 -4.1285152 2.6925924 3.7472768 -5.1149926 1.3676969 -4.354875 -1.9640175 -4.7275357 -0.87550014 2.5326803 -5.601134 0.46427467 -5.3369207 -4.7190657 -1.123232 -9.583166 -1.0828178 5.785819 2.6816466 4.6303444 -4.008377 -5.705967 -0.73012584 -4.994059 0.06115981 5.1631007 3.4888625 4.247886 -2.2360113 10.028599 -0.78457546 7.7717276 -3.0734673 -5.6062646 0.3526186 -1.0026077 -7.2367268 0.55704844 -1.4524673 1.5309439 -1.2359515 4.2397985 5.5543113 2.564847 4.3169923 5.061143 3.7272382 -3.9279394 2.9211328 -1.5266794 -0.057968557 -2.1209424 -0.45460302 -5.832848 1.71018 6.6986437 3.1077232 0.7533537 0.4982038 -0.97735286 2.3784342 -0.97702074 0.6035361 -0.042145655 -4.4706697 2.873096 -2.6698067 -0.58338434 -1.2023026 1.7573422 0.25789264 1.0674014 -4.9002514 -3.9313672 -1.1336864 4.578359 2.3110497 -0.93141705 0.63561475 3.2287123 5.9825974 -2.8636045 1.047605 5.0945787 2.4923856 1.3229022 0.2254099 -0.1704702 1.8030448 -0.85819817 2.458698 3.8112032 3.5524554 2.7383912 -3.717278 -1.0445933 -5.60901 2.5289543 0.3716069 -0.6010891 1.7006702 6.217088 -4.059923 2.920618 -5.5590653 -0.5185121 1.3280506 -0.91949224 0.530535 2.2921891 2.7950766 5.989525 7.7217674 0.8040525 -4.3062167 -1.2209492 1.9819087 -8.516489 5.0619392 6.7353764 1.2664249 4.3773327 8.014821 -3.9655368 -3.0468137 3.4906983 4.567181 -1.2651385 2.591898 1.09435 10.8563595 -0.080364324 -3.3009653 0.053612515 0.44539607 4.8280993 7.3116736 -9.97629 -2.6534288 6.8471074 -4.7240357 1.3228632 2.3186607 -0.11322859 -4.4328866 1.3152788 -3.3207104 1.4418422 5.6678367 6.2661133 9.06885 -0.9743364 -8.764898 1.5025508 -4.1293197 -5.484436 4.971698 -2.1642733 4.2787485 6.0046477 -4.8591347 4.4048 1.6175342 5.086837 -0.024129838 1.4604743 -0.9147951 -0.99432456 8.691292 4.757136 -7.565404 -9.229479 3.2594967 0.67989165 -3.507125 2.439171 5.087274 2.7876267 -2.3405309 1.1252277 2.6844056 6.4350314 3.1460824 8.450752 -1.7809008 -0.40522307 -2.4575388 0.7570896 1.5055293 5.1796274 3.0130765 -0.28603154 -5.836338 -1.3758051 2.5599697 4.154138 -0.79795104 -4.902481 1.622285 1.8232653 0.730028 2.0561361 -2.6578763 -0.5263966 3.1603148 -5.5238705 1.9851018 -0.71290797 -6.8259892 -2.6583643 4.5543017 -1.1380289 -1.4455107 4.7587185 -4.3929234 3.703931 -11.089861 1.3005993 -1.7499981 1.2866553 -5.704063 3.477836 -0.94095886 0.97334766 -5.654465 -3.9882255 1.4612497 1.2115303 7.3021975 -0.23786253 -1.7907779 1.5673702 1.419894 -1.3638846 1.1883848 -1.3947285 2.5934505 0.23945148 2.0958903 -0.8396537 -3.2474976 4.1016197 6.1020303 0.0076322854 -1.2445058 1.3980829 -0.3870951 -1.7941077 5.531326 -4.300409 -3.4005008 -4.2057586 2.0591898 -5.340338 -0.49481967 -2.5210946 2.859791 0.5952147 0.24471198 -2.9693596 6.0382614 -2.719154 -3.7690482 -1.3918836 3.9741232 3.72849 1.4153616 4.3440847 -2.23003 -2.303942 2.4352589 -2.5180297 -4.422672 -0.19434664 -1.4344977 -2.1718967 6.3227754 2.0667777 1.5879748 -0.37679234 4.405728 1.6739552 8.842118 1.0440644 4.70738 -0.056728937 1.311474 -6.4577394 3.437146 0.27352947 4.475281 4.022451	N-dodecanoylglycinate is an N-acylglycinate that is the conjugate base of N-dodecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-dodecanoylglycine.
5460355	0.9348397 1.9445596 0.9173565 -2.7743335 -2.424014 -4.6315427 -0.15604371 2.342732 -0.76028705 1.5996066 1.5056181 -2.590657 -0.008771345 -1.455282 -1.8983797 -2.7352667 -0.8434953 -0.39228302 -2.6770527 1.2535449 -4.3515325 -4.2702594 -2.5084329 -3.8223388 -1.3913867 2.039878 2.3593817 1.9284343 -1.2229885 -3.3979926 -2.0897574 -4.0322495 0.29275903 2.5130587 1.9793925 1.499794 -0.13070355 2.787926 -0.4914517 5.503855 -2.0413923 -1.5179641 0.7591839 -0.23916642 -2.9054275 1.537459 -0.357514 0.5945692 -2.1700966 1.571027 3.7907655 0.6589911 2.0165644 3.1018724 2.6008472 0.29170188 1.8154366 -0.770293 -0.91293883 0.0035775155 0.30930975 -1.8734592 0.8897417 1.3576213 -0.70849997 1.1194278 2.249129 -0.47829652 1.3716606 -0.85962343 2.0003119 2.6414638 -2.9585423 -0.8310013 -3.129716 -1.0299629 -1.9145201 -0.5370919 -0.15829521 1.2944977 -2.1297607 -3.5947027 -0.90394926 0.15242507 1.283884 -1.6479315 -0.2762372 3.6805198 0.71174586 0.8143458 -0.57329947 1.0687798 -0.7234653 1.0471697 -1.36846 1.4980452 0.82655776 -0.68469834 -1.6513947 -0.030442402 1.9588728 -0.15770106 -2.4314127 -2.9488497 -2.2097604 -0.43919355 -1.5106167 -0.60872996 0.40371814 1.5730911 -1.6738561 -1.1160455 -2.299791 0.6631241 1.4844242 -0.49670613 1.3973057 0.0061901957 1.8336091 2.064712 3.384188 -0.6753756 -2.2921462 -1.3527294 -0.17122784 -2.2159379 2.7657747 4.205544 -0.2840599 0.1598753 3.4599028 -0.3731542 -2.636572 1.0442402 2.5623116 0.73773646 0.41260412 -0.8348299 6.1180015 -0.55170107 -0.7562736 -0.16502213 0.15520157 4.0087 3.9652605 -4.3086133 0.20631519 1.6980904 -0.19054028 0.9241512 -0.020784698 0.4266313 -3.9924755 -0.8105085 0.8010112 0.14486831 3.9470425 1.7463609 2.6710346 0.15893474 -4.8580093 1.7452935 -0.3712693 -3.111481 1.0282128 -3.4808977 3.001266 1.2270443 -2.793092 1.8397666 0.013756126 2.8125062 0.5132064 0.34741843 0.080982916 -1.1358172 3.7822366 3.2906773 -1.0551993 -4.8403683 3.175549 -0.34038204 -3.0974104 1.7142262 1.5099611 -0.27436012 -2.2906647 1.2921423 1.3958058 3.0224986 3.4364672 4.727044 0.04984331 -0.64206815 -2.7716684 0.8797941 1.5300529 1.9623926 -0.20092519 -1.69886 -3.343633 0.066438295 1.6852535 2.8835058 -0.22305793 -1.3042161 1.2215797 1.2706336 2.0641243 2.1851442 0.026961049 -0.6433976 -0.38431072 -0.7631351 1.9329925 -0.5242102 -3.7926729 -2.15869 1.8573838 0.2562933 -0.08224432 1.4708285 -2.165146 2.2409658 -4.863933 -0.72035336 0.060490415 1.4337543 -2.7995245 1.0766772 0.060091265 1.5517465 -2.145029 -1.4479401 2.0875916 -0.6653252 3.1253605 -1.2778845 -0.72106683 0.0023878962 1.70109 0.2560307 -0.8249777 -1.0119737 2.7117867 -1.6007172 -0.27937105 1.3132597 -1.7184973 0.5035843 3.5025377 1.3847734 -1.1615977 2.2051775 -1.0409126 -0.24524015 3.1152651 -2.211959 0.16924125 -1.0189679 1.7382079 -2.6049197 0.7509595 -0.6321824 -0.0798796 1.7411773 0.53021395 -0.1666749 3.0673046 -2.3191214 -0.7214601 0.94271255 2.979542 3.2872434 2.9382029 1.2627416 1.3203629 -1.0166776 -1.784408 -0.92876273 -2.1596239 0.12121208 -1.2598791 -1.0398148 3.4894848 -0.42063597 0.17584369 -0.6337345 2.0448859 0.14306396 5.6571813 0.89342743 2.7531087 -2.2253857 -0.8799579 -3.3126264 -0.47516203 -0.019756317 3.8743596 1.2182033	(S)-2-hydroxyglutarate(2-) is a 2-hydroxyglutarate(2-) that has (2S)-configuration. It is a conjugate base of a (S)-2-hydroxyglutaric acid. It is an enantiomer of a (R)-2-hydroxyglutarate(2-).
3885	0.0681594 3.2892056 -3.7402003 -1.2915454 -2.700173 -2.1188464 -3.7681897 1.4407359 -0.028254628 1.4755571 4.900428 -4.9414754 0.0739995 7.557182 2.1571443 -2.4491801 5.228984 2.2889426 -6.31693 1.0222899 -1.5786583 -4.4409447 -1.5092434 -1.2629105 -0.6276834 -1.147156 -1.8211285 7.3411927 -0.991838 -5.234721 -0.58639044 -0.03124132 1.2075001 2.9377751 2.7835457 3.4361587 0.16000637 0.7088224 -0.5688854 -1.3294134 -1.0438571 1.5550197 5.0412917 -5.931437 -0.8359233 -2.868276 4.174908 -2.8986335 -0.10399123 1.2133034 5.022635 -1.4023259 2.2163618 3.5933323 -2.987496 3.3055284 -3.0683615 -2.3326006 -1.5269713 0.085534215 0.46987596 -0.2972052 -3.6063256 2.8562016 -2.400128 0.6109651 2.1143322 3.8949478 -1.9478805 3.4279227 -0.46194252 0.21074198 -1.7407744 -1.4537823 1.2813134 -3.5287776 -2.134317 7.936143 6.5316052 7.151627 0.09546598 -2.5666742 1.1212382 3.6862228 -0.5624558 -1.7599847 0.96354973 -4.62022 7.9964046 -3.832787 0.8524266 -4.1451464 -2.1790652 0.07746254 -0.6677899 3.2546654 0.66015387 0.87793064 -3.8422418 -0.2632302 -2.125652 -6.7370358 -5.150523 -1.1176137 5.3589225 2.2585554 -1.1038065 -4.4903603 -0.43379867 2.1166763 -3.6365569 -1.39011 -1.7427438 -2.367701 5.429581 -1.6835943 0.958945 -1.9679098 2.6125755 6.1375694 1.8603549 0.092986286 -3.8981695 -1.1552197 7.1379843 -6.1237793 5.9970374 2.0785296 -0.19379021 3.75167 3.0911355 -0.0049174726 -6.5081024 0.61992896 7.64413 4.0972548 0.24542809 -0.75502884 1.9112368 7.140689 -3.030884 -0.49073935 -2.3597884 3.586604 4.1724563 -3.743813 -4.5611258 1.4147243 -3.5587902 -1.3666408 3.5261052 -4.3014684 -9.7110615 2.5779095 0.75186837 -2.184465 2.8544588 0.4055547 -0.70389736 -5.5778885 0.26611012 1.6677576 -4.1942735 -1.685237 0.27088708 -0.8969664 7.4432325 3.2330022 -2.8599758 -4.328391 -0.17155695 1.1707382 2.816967 -1.2384359 -0.8924985 -3.2045372 0.9538414 0.8625083 -2.2647698 3.2859566 2.1371439 0.122820154 -5.747931 -2.6004045 1.4908082 0.07991638 -6.9081187 5.669253 -0.8303678 -0.8863914 3.569053 0.8911253 1.7233391 -2.8561716 -2.538568 -3.0234122 4.8878407 -1.9402056 -0.39373013 0.71017385 0.8965678 -5.5197597 1.6123749 4.523264 1.4849466 3.0916753 1.6069212 -4.188533 3.5838375 0.5965886 -0.19056624 6.024768 0.8055119 0.11957288 4.180007 -0.18436292 -0.16729783 1.2643973 -0.89035356 0.08156294 2.9337986 -6.773568 -3.4566808 -1.925947 -3.5087905 -2.0719938 5.488984 -2.536414 2.5120623 -2.4892101 2.4053843 5.5901246 4.3891554 -2.7766361 -0.45722923 -0.07585556 -1.0678371 -0.26671427 0.4537124 -4.786908 -2.4929106 -5.7577744 -6.6622314 1.6333675 -2.5654674 -3.9081578 4.055965 0.8666432 -3.6499596 -1.6280023 2.561776 4.029087 2.6534314 -1.569571 -1.809364 1.4939307 4.0092964 -2.6410015 1.9652126 -4.842497 -2.1839147 -3.0747736 -5.556524 2.6242588 -4.827604 -2.3054388 1.0403366 1.2675159 1.3868659 1.662627 2.503139 -2.242831 -0.1107969 9.541177 6.8155684 -1.6234463 2.3118076 4.1084785 -1.1945884 -3.5636609 -9.954246 -5.5776925 -3.624696 5.779186 2.9774961 -3.5830636 -2.315652 0.3209195 6.8887424 2.4775765 1.3966167 1.0008496 6.9917803 -0.5171398 0.2718775 -6.5077453 3.4584794 -0.21574593 0.47215617 5.6661057	Beta-lapachone is a benzochromenone that is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione substituted by geminal methyl groups at position 2. Isolated from Tabebuia avellanedae, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a benzochromenone and a member of orthoquinones.
16722152	-0.41637316 7.79752 -5.9050126 -2.3373814 1.0526929 -3.1282513 -5.8899217 4.718218 -2.1206918 0.024759952 3.866646 -7.541471 3.5317552 10.384503 0.71135664 -3.0516412 4.578884 2.2274108 -11.572077 4.0525064 -4.8544908 -4.6105027 0.26480556 -9.504309 -1.0047498 -0.14610574 1.6158943 6.1670055 -3.6318853 -5.5791836 -1.1539363 -1.7265124 3.8930087 7.4537783 2.1468747 8.086656 1.9935756 4.9030166 -1.3227673 1.190496 0.28010553 -1.0270437 -0.3321315 -8.077672 -4.039496 -1.6249337 4.346274 -1.1389272 1.8307983 2.5815256 6.172157 -0.12022415 3.668827 7.0116835 -2.2632432 -3.4023292 0.50633514 -7.0379863 -2.4703743 -1.9494576 -1.9641815 1.1233054 0.7166735 2.8940108 -2.1850214 1.8185035 0.51200056 5.0949283 -1.7898333 0.803466 3.2578332 3.1950448 -5.0343037 -3.4468212 -2.8245213 -2.9500453 -5.5066504 7.7347775 12.613094 10.679258 1.7060993 -5.993766 1.5885314 5.9954896 0.33112955 -1.8915792 0.7230784 -0.4558403 9.414853 -5.06582 -5.5959067 -1.4581996 1.1946487 0.90014803 -2.1354742 3.2502162 1.6644205 -0.80770296 -4.3175054 3.3462682 -0.26854068 -6.175454 -7.175442 -2.5691032 3.0178444 1.1119547 3.2610743 -3.087174 0.98592067 3.4297826 -4.35477 -2.769437 -6.5785804 -3.7121923 4.82133 -3.8943386 2.4610143 0.54847485 0.49112734 8.638024 6.227902 -2.7447574 -8.521487 -3.0247865 7.4873114 -9.386352 10.600516 3.4223843 1.5161991 6.5225563 10.025958 -4.1686835 -9.975642 2.279718 11.228078 2.0766273 -0.659148 -3.239254 7.0191283 9.79639 -2.4673715 -2.8661797 -1.5689429 6.3944144 9.092212 -7.5095725 -4.099484 6.019725 -8.01249 1.2230235 6.0489817 -2.3893707 -15.58342 3.010084 -2.3995917 -3.826386 8.883307 3.4597292 2.1494133 -8.971448 -2.5782006 0.93993795 -7.0296335 -3.2001336 7.482592 -4.417086 8.772538 5.756281 -3.2539659 -2.1530468 -3.0059001 0.6500609 7.013905 -3.032667 3.72245 -3.58511 6.7356825 2.9554114 -3.1206253 1.2328737 7.452208 -1.9899848 -4.621362 -4.51517 6.416378 -3.4100819 -9.604486 4.73963 2.5211523 1.1863768 10.61912 4.6480165 -1.1685987 -3.0855613 -6.1048794 -1.6339848 3.4210515 -2.569813 0.056542855 -0.33131912 -0.45649162 -8.813089 2.4876237 3.2605286 -1.3918742 2.2020998 0.49952397 -5.3274426 6.751257 1.9649199 -0.037364103 10.174575 5.890245 0.30205795 8.584149 0.0905785 -1.0962123 2.3033466 -1.6257999 -2.018694 2.1055 -6.165435 -7.7200646 -1.6129335 -11.290167 -1.6702603 5.5856996 -5.109713 2.4028711 -5.2420163 1.837599 10.423228 1.4958208 -5.7595396 -0.08284681 0.2635314 1.4762427 1.6560432 3.4709294 -0.47669864 3.5181806 -5.9862795 -4.3762527 1.3320519 0.41214493 -3.7312083 6.3271575 1.987662 -3.427707 3.7472234 7.23174 5.3053727 3.7393465 0.024710182 -5.1751738 -1.419903 7.0177445 -6.6063857 1.1767393 -8.871698 1.2277695 -6.5181193 -7.343411 1.7886497 -7.8471646 1.1528318 2.640049 1.141396 2.288884 2.2673395 1.2712955 0.06333943 3.5764704 8.293785 5.999642 -5.0230174 2.9908676 5.7769127 1.2301629 -3.6894627 -10.709406 -5.4482975 -5.817097 6.461724 6.6287885 -3.4434028 0.9460171 1.2861652 5.599641 -1.8729714 2.53756 0.8956149 8.3883915 -3.1033356 3.019823 -6.543254 4.473456 2.399545 0.73460805 4.760648	Linkable sunitinib analogue is an analogue of sunitinib in which the 2-(diethylamino)ethyl amide group is replaced by 3-aminopropyl. It is a member of pyrroles, a monocarboxylic acid amide, an organofluorine compound and a member of oxindoles. It derives from a sunitinib.
12795888	-3.2168188 8.475202 -4.5360656 -7.2649784 1.3476549 -21.948069 -7.7672186 4.538886 0.9416673 4.397189 15.758231 -16.03882 2.6403155 24.04138 18.677134 5.2192345 15.888943 0.38987246 -28.99563 12.354785 -7.891618 -18.148434 1.5615568 -13.974265 3.1666183 0.8213867 2.5679896 22.188765 -4.0598707 -2.4446018 1.4303502 -5.642204 11.032762 12.504946 4.454686 4.2697062 2.8017936 6.088723 0.23216268 -7.645187 -8.532493 4.430694 -0.21710178 -15.726243 6.1384106 -8.245234 17.385216 -8.466673 5.6597633 23.122885 14.255258 -1.4837756 9.379965 7.0550146 -0.14404085 8.356665 -21.038998 -4.32435 -6.1256676 -3.4634175 -5.706654 -8.345042 -4.9367495 6.7859526 -1.3927066 -7.9323616 5.9800577 6.3900633 -3.4465427 9.26961 8.936356 -1.6618994 -1.6793268 3.5054965 -3.5350764 -14.043136 -19.818768 25.34017 20.111446 14.3117695 3.325353 -10.765457 -1.6429883 -1.9776847 3.321522 -6.822978 -1.7831905 -8.096086 24.893858 -8.550722 -0.595842 -14.454623 -2.6628654 1.8865103 3.1527855 4.595107 5.7523513 2.9430778 -12.846373 -2.8519075 6.0013494 -20.04448 -21.770195 -3.9182637 16.643185 4.2405977 -5.283717 -9.328525 5.6355786 -6.432652 -11.10083 -3.3109543 -2.2626197 -0.0030864328 21.04504 -13.095649 1.8166612 -5.132919 7.0453935 16.621965 10.414001 1.202452 -14.379773 -7.708765 20.082874 -18.868763 13.373443 12.972617 -13.88355 7.604022 2.864611 3.7839394 -21.578033 -0.92384756 27.575172 16.44927 -4.121998 -8.990098 11.638363 19.164427 -9.0569 -4.631278 -2.590022 10.482216 24.391603 -17.497898 -4.5874376 3.301131 -18.629892 4.358409 19.6487 -5.0765758 -34.67261 7.9872994 -8.108289 8.30532 20.40386 3.834928 -1.5047208 -18.622507 -11.257022 1.3692882 -1.4421704 -8.133183 15.667146 -6.975983 31.841423 11.714055 -9.058006 -15.156945 -2.9436219 7.2341075 17.092499 -4.66619 2.894068 -2.1666975 8.247195 6.0023026 -8.615785 12.132998 7.104083 -5.6831393 -26.288961 -9.085052 9.011659 -7.5411563 -10.048153 2.250464 -0.2684841 6.5746093 9.890596 0.53386784 3.4725268 3.5335822 -18.129425 1.441464 12.839258 -7.212632 -3.3208523 -2.5229223 6.672992 -20.566458 8.664951 10.730246 -0.87265235 -4.115596 -2.9051034 -4.766656 11.66463 7.5150146 -2.019132 12.302601 -2.285453 -7.769257 5.7391114 3.5197632 -1.9903893 7.515588 0.72620237 -10.5971575 7.943215 -18.47147 -11.237788 0.6813876 -14.377532 -8.645458 9.153036 -4.286673 3.1972792 -9.954321 15.522317 17.959576 7.400428 -1.862379 -10.422407 0.8905281 -5.1391034 3.5191061 -2.4063644 -11.317434 0.56528527 -13.483824 -12.570813 1.2037021 7.042382 -3.9031847 2.162464 -2.1212933 -2.8758712 2.7576206 5.4237847 19.394152 2.4676888 6.959803 -6.513373 0.6288751 4.6050897 -19.061108 0.12896384 -7.194319 -2.7396505 -12.798422 -10.099529 4.863992 -19.008564 0.013399437 1.2223423 3.6303163 4.4482684 11.667863 8.187352 -7.531858 -0.9602026 24.228996 19.588545 -4.7686343 10.00093 10.992388 6.49248 0.3931963 -23.224117 -14.115654 -10.650743 13.222859 16.225315 -17.308002 4.022651 -3.5855806 18.687817 4.431124 0.21227747 -0.86056215 19.058407 -1.5394721 3.8266883 -15.595621 10.430315 -12.756764 8.324982 9.0584	Procyanidin B1 3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of procyanidin B1. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B1.
50986193	-0.80099833 3.7320347 -5.737625 -18.963583 -9.696433 -6.078613 -8.827106 8.294647 -7.7355447 14.653484 16.155495 -13.939345 14.959158 13.707771 11.341484 -13.732092 12.475616 1.2320161 -28.693752 -11.310923 1.8756566 -12.015399 -5.370512 -21.578281 -6.3390403 -2.9535308 6.280614 36.704952 -11.408275 -12.4728985 -2.6460814 -1.3651092 7.6884937 6.1579833 17.82661 12.025156 -1.4723812 10.388736 1.6278945 -0.9422224 12.470761 -7.952348 -0.7938654 -19.001728 -13.800729 4.9776115 3.3379254 0.9905778 0.24043088 13.726091 15.26347 -8.023175 18.456066 20.23493 9.690139 -4.063025 -9.452755 -7.8847013 -3.1141658 -13.7481575 8.240312 -14.445199 -0.40900242 22.93462 -8.344437 5.1101947 6.1489663 -5.220588 15.001851 1.9237931 12.2772455 6.0263095 -21.845024 4.0840526 -7.932419 -0.76310146 -14.789559 9.697967 13.151258 -5.995254 -12.169409 -1.4650197 -6.0752482 9.158568 4.9979677 -0.5590162 0.47606167 -7.272831 17.504961 -5.9343967 -4.1365957 5.6617813 20.039017 1.9421645 1.8948272 1.1003745 11.325629 2.134391 5.1908503 -2.956047 6.2628527 -7.211728 -18.167791 -9.958 -7.8373046 11.250641 -1.7433962 -5.75427 12.707259 6.171178 -8.181693 5.456868 -24.103012 -4.2468114 -4.8882546 -10.472401 -8.110395 6.2370925 11.605646 26.874287 20.006214 3.7320404 17.600212 6.9860415 6.4948435 -33.47474 18.734016 17.772419 -6.5095315 17.80754 13.259748 -4.6910906 -21.942017 10.37672 21.972153 -2.110571 -4.145061 6.4166675 38.331406 21.592348 -17.822989 -0.7915863 -5.1050544 15.5202875 14.182899 -49.347992 -6.610194 4.6810946 -29.791185 4.908792 -9.107589 -2.5798817 -37.1787 15.526225 6.4596534 -2.6207745 14.166986 23.728077 31.233843 -16.086514 -31.292877 8.79983 -3.991164 -20.332693 10.405237 -3.0246122 5.641129 24.286177 -13.900716 3.6055353 7.4686427 20.647896 -0.5072199 8.083986 -11.04286 -6.9399776 24.066654 19.010462 -14.691278 -11.271182 3.3822958 -0.25654873 -18.578133 -3.9597573 19.378345 3.9669433 -13.618042 3.764289 1.5441476 7.478336 2.0840495 25.326504 9.022789 -7.738258 0.43041497 3.309897 14.594853 -1.0625012 5.7084684 8.659661 -0.2079369 -1.2432481 11.162889 10.87702 -4.8833704 -6.543328 5.0138946 -8.937262 8.091282 1.3026524 -14.850005 11.156075 1.7953256 -20.137598 10.937252 -6.2242274 6.2503014 -0.358062 16.189384 -5.72884 1.1975236 16.374329 -17.001278 9.797326 -29.118889 11.873865 -3.3944602 3.7681534 -0.45889726 2.8907592 5.2490005 8.169431 -8.725168 -14.232897 6.5910163 3.986306 6.0077667 -11.147896 -8.2689295 -17.102879 -3.2726717 6.3139243 -1.1032002 -7.998599 -4.8345203 7.784506 1.56616 -0.061958447 -8.231024 18.902197 5.8339725 0.28199163 2.890981 3.0485995 1.9297808 -8.214596 12.237054 -14.679706 -5.760735 -8.3187685 -3.5018258 -24.742867 -11.940383 3.2177124 -2.6959739 16.1977 7.9669976 7.968858 9.187321 -2.4191687 -8.558718 -7.5407434 9.582593 12.9186 2.444158 12.041468 1.1624593 7.092203 10.971453 -1.7957581 -27.40514 18.25833 -16.527859 -1.5902653 16.482443 -4.752905 -0.6356698 -2.9965954 24.654821 15.9355545 17.406048 9.370478 13.975186 4.628439 -0.42406145 -13.802679 6.5202827 7.996002 6.1010804 5.15549	2-methoxy-3-methyl-6-all-trans-nonaprenylhydroquinone is a 6-methoxy-3-methyl-2-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-nonaprenyl. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.
74138	3.0269544 2.7323463 1.5781567 -7.0172467 1.6026142 -1.8464941 -3.09836 6.3864055 -6.4908366 4.680204 5.114802 -7.5574026 2.1552162 -2.3352237 -1.9995279 -3.4828105 -0.4197008 5.2375484 -7.2493353 -1.5533103 -5.2633686 -2.0096865 -0.054832295 -13.27867 -2.4470263 7.003961 0.1371931 8.308006 -5.93614 -4.0483804 1.2841418 -4.3758397 -1.3209288 5.301327 6.831477 5.0278993 -5.657979 14.674059 -2.9738402 6.7554183 -1.8145565 -10.860577 0.07028571 -1.0465381 -8.428637 -1.038412 -3.185266 2.4347055 -0.7311584 6.2075553 6.507234 3.136763 6.1796274 5.873852 3.7037807 -7.0381165 1.1632825 -0.51455474 1.4658383 -2.4778628 -2.050699 -10.251161 -0.38183463 13.962097 7.9990664 0.4440772 -1.9947648 -2.4271097 3.9657903 -2.7708354 -0.17520005 -3.5125086 -3.4101734 6.552806 -1.4862292 0.8734771 -0.5572274 6.390132 1.9054394 1.2255028 -6.9461555 -0.8525016 1.1458858 7.541915 1.9051175 0.12814474 2.7827015 2.002276 11.77046 -6.03332 2.3090377 8.488088 6.194895 -1.4381713 1.1083056 -2.2913196 0.96931785 -1.0022395 6.0883226 8.522736 5.6279936 5.005591 -4.8423934 0.2748632 -9.762397 6.4561267 2.77126 1.6117013 4.5299397 8.539221 -4.044238 6.488607 -8.2844095 -1.742053 -0.39008477 -1.4305885 -2.2527468 2.810453 6.645654 9.754108 11.262019 4.4132524 -6.3296027 -0.713184 3.5540369 -14.131752 4.729182 8.475965 1.4320681 4.8607616 10.628715 -9.285974 -3.9203444 3.5873184 5.784123 -3.3477173 5.253421 2.965024 12.302355 -1.0735097 -7.627032 1.5729333 0.7982152 4.3621674 10.150105 -14.012678 -5.6277843 10.961338 -9.134495 1.8172607 1.9899272 -0.26381725 -6.3576818 4.0091267 -4.6251287 3.2577045 3.9218771 11.158421 14.60385 -0.061931074 -8.356535 2.9329994 -5.6074133 -7.305896 7.292383 2.8696277 3.704525 9.749041 -3.2209568 7.599185 3.677444 7.7929525 -2.8437061 -0.22507897 -2.3050957 -0.71768856 13.200633 3.449684 -11.968361 -11.806331 1.4313712 1.9571993 -2.8765445 1.0854375 8.471613 4.123614 -3.4827018 -0.2927941 5.503126 8.785798 2.5141125 12.279593 -4.1465836 -0.49204594 -0.7326313 2.365103 0.9797617 6.7301807 6.725873 2.428272 -7.08512 -1.1821197 3.9278815 2.7979481 0.5370517 -9.246754 0.6721778 -0.9121168 -0.5654488 0.17763859 -5.09785 0.12327066 5.603408 -10.111041 0.6674701 -2.5434613 -6.565346 -2.7477915 8.554733 -3.984285 -3.5349262 7.150192 -4.6591444 5.0717154 -18.96721 3.180463 -5.1531467 -0.8925402 -6.7428446 7.481511 -0.8243457 0.7183373 -3.7353435 -4.863714 0.9077729 0.53566515 11.130817 0.40649396 -3.815754 0.9851975 -1.1382731 -3.7382 4.9564576 -3.0822792 2.3409886 4.6856956 3.1438518 -3.3162606 -4.1157856 8.181696 4.96004 -1.1755028 -0.9312145 1.6985786 2.4845057 -3.3742025 5.9506636 -8.412423 -7.4215374 -4.8718896 1.1978514 -4.6029496 -1.6967117 -5.9132657 4.3381734 -0.09144639 1.2944335 -7.414728 7.683324 -1.6987146 -6.655595 -4.8799095 0.8526108 2.5161686 -1.281925 9.730273 -3.5462344 -2.039808 8.357118 -5.8234525 -7.1235924 -2.0614328 -4.6374855 -2.6476908 7.7526526 3.5945406 1.028331 -1.4389379 6.26653 6.621853 7.487407 3.040384 5.8918033 1.6884767 3.8144412 -5.8776407 6.5904593 -0.43236616 3.0652306 5.7259183	1-docosene is an alkene that is docosane with an unsaturation at position 1. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
131708349	6.321613 22.014563 4.404068 -7.911248 5.801762 -27.150822 -3.929665 14.700944 3.8797128 13.017963 16.721657 -17.836222 -0.80554765 9.417908 5.0443788 -8.012868 6.5767508 -1.3297818 -35.78666 15.561648 -22.204962 -19.044218 -18.862232 -18.32972 -17.783564 7.8556848 4.5893326 19.514961 -8.093017 -15.324919 0.61175287 -1.2117648 2.1172915 17.740734 21.075201 9.329516 2.3684313 19.766953 -0.72058576 5.228947 -12.836066 -0.36998385 -6.216814 -8.767653 -20.597437 -0.28165543 6.9723296 1.1854882 -2.215029 12.481113 21.535875 0.2990418 11.522621 12.08314 19.264357 -5.4963865 4.152793 -0.32292587 -8.209553 -13.887759 3.040127 -15.0804 13.244928 20.24367 -4.42497 -0.5528995 6.9196734 2.322139 4.7904058 3.974968 -0.054475322 8.425706 -22.669962 9.412409 -1.1698793 2.7188063 -18.720533 10.291464 5.729334 7.7881165 -9.999549 -9.047934 -1.0541193 11.449685 2.5163407 -4.341158 13.750515 7.2449846 19.93812 -11.133867 -3.9973176 -2.1299767 6.955772 3.917573 -5.613503 1.997 14.119154 -1.5655195 5.765716 4.245841 11.264662 9.5755005 -12.800163 -2.7475562 -1.2001578 -2.8164265 -0.1232521 1.755839 6.1951227 23.683113 -18.83092 -5.699099 -13.803902 -2.7042184 14.193529 -3.6573808 -3.311991 4.0442367 14.746049 14.884656 18.323696 0.5651143 -27.151384 -0.4627688 11.527186 -23.10908 30.474207 18.11364 -4.1901736 20.449766 15.952058 0.67016375 -19.817709 20.429081 28.096315 -0.5945462 7.5895333 1.15555 30.53492 15.26149 -3.724035 -5.783897 3.8075743 17.796846 29.472223 -26.138596 -7.628554 26.725067 -23.85319 4.5013466 15.505997 0.23886079 -26.221462 5.3434863 -7.336486 5.7861257 21.22856 22.522749 25.747831 -12.359265 -15.614445 1.5568525 -23.08362 -11.946899 8.972792 -10.844464 32.72123 12.621754 -16.48572 -1.3967149 6.211689 14.795947 11.889874 -5.7378573 -0.3056171 -6.902207 27.855696 12.763326 -5.590731 -8.733899 1.843806 -2.4992805 -8.236959 -0.27372065 17.344667 2.555977 -2.2045128 -3.6594784 4.6649523 0.8868832 16.039232 14.269226 3.34236 -6.365662 -3.923435 7.7770886 3.6434875 -2.407091 -2.2728395 -2.530338 -7.983173 -9.462309 13.471953 16.887877 3.1775782 1.920924 2.8497965 -2.7421346 12.895743 13.853323 5.4459414 3.3007247 0.646021 3.6388695 0.9845706 13.612558 -8.03021 8.600478 14.07577 -2.210694 -4.805581 -8.748276 -8.273395 9.596626 -21.09192 -10.068286 -7.1354675 2.7916925 -0.4846624 0.3666626 0.69154555 13.691154 -8.658034 -6.13043 1.2466246 1.5803655 18.875856 -4.0324316 -4.5268016 -5.573819 5.0814767 0.7259562 0.3836814 -5.389669 13.4937935 -2.0551367 0.67699414 -10.088164 -5.175654 -0.41392142 15.504798 8.199183 4.469381 2.2582684 -2.651206 7.443278 4.9344325 -20.931324 -5.6851482 -1.2133137 -2.5643032 -9.890232 -5.392917 -2.8673952 7.393963 -2.6500163 9.649721 1.8963513 11.0067005 -8.000272 0.42922956 3.873335 11.288976 -2.6021464 24.217636 7.168043 -3.5065916 -13.883119 1.1014373 1.127895 0.8186832 -6.452735 -8.309659 2.0277085 15.407741 -9.425752 -0.6326153 -5.828372 10.390853 -4.5730762 16.526197 -4.055892 17.439161 -8.94879 1.1819394 -20.788416 -3.183417 8.153083 7.803816 8.051837	2-hydroxy-3-methylnonanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methylnonanoic acid. It is a hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 2-hydroxy-3-methylnonanoyl-CoA(4-).
55473	2.479684 7.7331986 -0.97075653 -6.58014 1.4011935 -0.81373733 -9.514179 5.7355995 -5.4738927 4.4928827 7.0559974 -8.157716 -1.1852688 9.415693 0.9101797 -3.3767576 5.151845 2.3277864 -6.944051 4.4848824 -5.7198443 0.9685769 -8.103576 -9.078684 -3.2671652 2.0061302 1.6741285 9.993925 -4.540639 -3.89615 2.1405432 0.3668691 0.76732576 5.905201 3.9041412 2.5572827 3.2641869 4.528865 -0.88606095 -2.3385236 -5.053391 -1.45283 3.274275 -1.9586034 -4.3499002 -0.48693368 7.1625705 -4.7028084 -0.6222904 3.335308 6.7782874 0.14375743 2.7932587 1.1889282 -1.9681448 -0.5185062 -0.98621446 -1.7467983 -5.450435 -2.2947335 1.8975412 -4.5080004 -0.7995338 6.083241 1.2063595 0.41096005 -1.9508394 -0.9334596 -0.33611628 2.9785671 -0.17204559 0.026264675 -2.9202049 0.29085657 -2.0447116 0.33909145 -1.4537209 10.281858 5.8781195 6.1114397 -3.3223646 -5.13618 1.0777478 4.1150036 1.2502117 -2.5828729 2.8879175 -0.42615688 13.922123 -6.2855926 -2.9587765 -4.5149555 0.3274555 -0.27873755 -1.28389 3.8721676 -2.7045941 -1.1789236 -3.9251618 4.93224 0.157835 -4.372241 -7.5374756 -1.5187439 0.8942863 2.8002732 0.80282676 -2.2146897 -1.0563334 6.8277984 -3.039039 -1.6418009 -4.818722 -2.6038694 10.001346 -5.9901853 0.5010359 2.398847 3.800828 8.871776 2.6907713 -0.14708574 -7.75338 1.3207664 7.285458 -8.7761755 10.253265 6.664299 1.3765085 5.7633047 6.5751233 -0.41611195 -11.91956 7.0236187 10.362011 2.954921 0.885723 -1.7588481 7.051291 5.6221337 -3.3871746 -0.44593102 2.2192583 6.3262806 7.478812 -7.6273837 -5.8411946 9.351296 -7.570421 3.857698 7.072198 -2.0975356 -8.050057 0.9277563 -4.261575 -0.76808274 4.6465907 4.8050256 6.4042826 -6.2784634 -4.1619887 -2.1354616 -11.546091 -4.6755247 3.8650563 -7.141481 11.685141 5.5099945 -1.9791619 -1.0465641 -0.9228879 -2.3037775 7.984496 -3.176529 1.5747226 -2.1164756 2.652257 2.661049 -8.043498 -1.0472738 6.0465174 -0.82527727 -3.4590242 0.2346007 6.4956913 -0.42147052 -0.3487958 3.983958 -2.5878263 2.9462163 9.269265 0.23106913 0.23779327 -1.8486712 -5.040667 -0.2339361 -2.3680089 -1.1534038 2.058803 1.6312118 4.2246857 -6.0600567 1.468666 4.027215 0.7131965 2.5765715 1.34178 -1.2547225 3.5180125 5.584108 -0.5490281 3.267617 3.6500423 2.7118666 5.458483 2.4635346 -1.1627291 0.38367695 -2.2115896 0.47624362 5.289701 -9.765318 -7.3269196 -4.3089895 -9.045243 -1.4902828 3.761509 -5.111515 -0.16048485 -0.8713324 -4.2272367 2.9897954 0.8863753 -3.1148436 0.0832744 3.0129974 1.4678558 1.4733206 2.3649292 -0.22773974 1.0404599 -7.5032096 -5.322223 -1.4527653 -1.3516406 -0.87591857 4.864057 1.443889 -4.408683 3.4110708 6.4041514 5.1755853 9.365327 -0.4034275 -5.65176 0.43055415 4.649211 -8.361008 -0.7519343 -9.198523 -2.2001572 -2.2120013 -6.6967406 3.338405 -4.1460304 -1.1664674 -2.7018256 0.37648404 4.501852 5.193131 -0.11517058 -0.48639935 1.5619527 6.3000717 12.937202 -5.012535 -1.214156 -1.5319563 -3.0779593 -2.5604231 -6.7835355 -5.851384 -6.177924 2.6854193 5.8168936 -2.9958038 2.5995586 -2.5995984 4.0374045 -0.659427 2.5204418 0.7016749 8.082232 -1.5730875 3.2657454 -7.4204736 1.5794448 1.8284222 -1.2350278 4.4147406	Loxtidine is a triazole that consists of 1,2,4-triazole bearing a methyl substituent at position 1, a hydroxymethyl substituent at position 3 and a {3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino group at position 5. A highly potent and selective H2-receptor antagonist. It has a role as a H2-receptor antagonist. It is a member of triazoles, a member of piperidines, an aromatic ether and a primary alcohol.
145946121	-1.6626172 4.4537845 -2.7215989 -2.3780706 -1.367801 -2.8421254 -1.9690106 3.665217 -1.1122262 2.6619449 4.2148814 -6.0062666 1.7593105 4.8228946 1.1072335 -3.2394016 1.6241257 0.008867472 -10.637913 2.205841 -3.4644427 -4.593309 -2.2509031 -5.418998 -2.921318 -0.8029367 2.4972105 5.1804466 -2.8742063 -5.3375793 -1.0385574 -2.4892092 2.3458605 5.688997 4.7129602 6.4003363 -1.2625142 3.8853462 0.31506032 1.4557806 1.6012936 -0.50634634 -2.3914144 -2.8134453 -3.6276844 0.89816135 2.5038683 0.690964 -0.80909675 3.3039927 4.6458564 -0.38526338 1.7253473 4.411293 1.4263455 -3.5932498 0.20923331 -2.4425209 -2.0678062 -1.9449764 -0.48235187 0.73302245 2.529466 2.3426402 -3.0588756 2.9273372 1.6134881 3.549495 -0.44157758 -0.21590307 3.3219807 1.2897524 -4.8774357 -0.12965198 -2.3577542 -1.6400896 -3.5745633 3.7772639 4.9676747 4.748237 -3.6783333 -5.4233494 -0.012090368 4.8053927 -0.21295571 -0.8887842 0.84498966 1.1335047 5.153002 -2.7858071 -2.18546 0.7337905 1.5057219 2.3058672 -0.989565 1.761701 1.9323523 -2.3296719 -1.2696182 1.8423383 -0.050118178 -0.1425187 -6.286011 -1.9864671 2.4256475 -0.62793803 1.8222647 0.4680391 0.61520296 2.988984 -4.984861 -1.1861458 -4.7910957 -2.3333848 3.936491 -1.9792204 1.0474406 1.408905 0.6884402 7.3372693 3.6662624 -0.6580538 -5.3570685 -2.8379936 3.5722847 -4.1593018 7.423263 3.73839 -0.10421616 5.4667034 5.9184175 -1.8287687 -6.681244 3.9991977 6.7258563 -1.500497 1.1996632 -1.2877498 8.361142 6.57236 -1.5285895 -3.744877 0.5625128 6.129924 6.9606967 -4.1162353 -3.0918434 5.8957667 -5.967023 -0.7262505 2.90333 0.3476212 -10.372492 1.342231 -0.10636875 -2.105792 6.4948144 2.073086 3.9239385 -4.706086 -4.5936556 1.1764773 -6.0789747 -3.6230254 6.237749 -4.051346 5.8990226 5.029245 -3.6068652 -1.4368436 -0.46749133 1.5466895 3.2649431 -2.432573 0.77140886 -1.002348 6.8717737 3.3817892 -2.5673676 -1.6806188 1.3653611 -1.9737467 -2.4311638 0.54215133 3.7322562 -1.5304078 -2.57448 2.0873706 1.3285766 -1.4679377 6.1843767 4.822539 0.6175098 -1.1705308 -3.3878927 2.2774105 3.3767428 -0.78073907 -0.020752596 -1.2808386 -1.5218029 -5.6274986 3.2085319 5.263672 0.37325066 0.8351142 1.5482616 -2.429998 4.654585 1.3803655 0.2245207 5.5225143 3.2459033 0.41187626 5.0313506 0.6480222 -0.6480775 2.6416895 0.056907848 -1.0189861 -1.1224595 -2.6582513 -4.4880447 0.26303208 -7.33588 0.21514952 2.7409513 -3.131221 -0.29832658 -1.9818053 -2.136048 2.5255737 -2.1962464 -1.2444736 -0.8540964 0.07867037 1.5099943 -0.7937412 1.2544688 -1.2171971 2.1319015 -4.6580653 -1.3251059 -2.5684102 1.2808566 -0.29616055 3.9631648 -0.69976395 -0.6632899 4.554621 5.213716 1.0375727 2.215759 3.2594655 -2.2853615 -1.1250747 3.4616303 -4.6632366 -0.9306965 -2.7175 0.78029305 -6.249387 -4.9953136 1.2485377 -3.124983 2.6008177 2.3108213 1.8339946 3.1191623 -0.48003718 -0.085412994 0.11983105 1.0136232 3.5077384 3.2843041 0.90714526 1.8870788 1.5275553 3.2042227 -1.4119403 -5.9947677 -1.5614595 -2.013896 0.9571594 6.0150013 -1.9233972 -0.4620229 1.8052981 4.821224 1.2611543 2.3652873 -0.59470296 5.192636 -2.3020988 1.0785608 -3.7227888 0.9107975 1.5282859 2.4482381 2.1768637	6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil is a nucleobase analogue that is uracil substituted with a (3-hydroxypropyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
11772967	-1.721921 6.924776 -0.0177598 -2.4074736 0.9056047 -13.454473 -3.4522443 3.3831801 2.888624 2.7683234 3.1903777 -8.971089 -3.9397228 8.469787 2.5070214 -2.8287861 3.8141806 -2.6106358 -18.075043 8.380678 -6.119136 -8.275581 -6.5479083 -5.9031415 -3.7276037 1.3985307 -0.13553676 4.9176984 -1.5102214 -6.5601983 0.26784503 -1.1684422 4.6852956 4.247624 7.2464347 1.8607539 -0.07057432 5.780459 0.94573563 2.0382717 -6.8706956 2.4741156 0.55733204 -1.1671202 -5.468383 0.39789176 2.7611673 2.4486094 -1.8887633 8.980905 6.3077884 -0.57958215 4.3668103 2.598733 5.1771936 -0.9887197 -3.0799346 -0.13706204 -4.12443 -2.4265049 0.74440527 -4.397861 3.305296 4.1099706 -5.42814 2.4381256 1.0656568 2.972231 -1.6369758 -1.242969 1.0019742 4.7054806 -5.525494 1.8307819 -1.5453087 -2.253729 -6.9075847 7.386434 1.8576702 5.7861176 -3.3383632 -5.576812 -0.8712232 2.8334684 0.92581475 -1.9980427 6.429264 1.8522493 6.5632405 -2.433464 -0.80683917 -3.3172958 -0.31916988 1.6993533 -0.19180979 -0.37667084 2.6398075 1.9142659 -5.3942223 -1.2102625 1.9811739 -0.09245471 -9.43792 -2.131466 5.6146097 0.49556178 1.7497505 0.015778765 1.1326714 2.4345515 -3.1321697 -1.2387458 -1.152214 -2.0954008 8.515624 -6.44212 1.6781738 3.2595737 6.242982 7.6859565 4.868599 -0.04762342 -10.066087 -1.1248285 6.157673 -10.296181 9.4390545 8.125416 -4.071369 3.9325206 5.520896 2.9375908 -9.058668 7.997145 14.9074135 2.8752792 0.8933082 -3.6880765 9.253713 7.564811 -3.6245878 0.46130234 3.6694071 5.001947 16.776455 -7.4026413 -5.0489616 8.720699 -9.312334 2.6949224 10.300087 -2.0052984 -12.925354 2.6249146 -1.7271581 3.7680626 11.270268 5.6631145 9.018519 -5.79104 -8.8559675 -0.7555049 -7.0373955 -4.623435 4.14797 -5.62175 19.701006 4.983923 -4.9261513 -2.0430284 1.7848665 3.3436017 8.117451 -2.6096647 1.0213253 -1.5882223 10.154066 5.097622 -4.6438346 -2.18032 1.9794422 -0.91440684 -7.1555567 -1.3307871 5.5084724 -0.89768356 -2.2308655 -2.9494965 0.55990624 -0.51853573 8.760573 1.3248267 1.0275965 -1.0136986 -3.7937508 4.2675085 0.61923546 0.17289567 -0.12583047 -0.8180366 0.036020726 -5.9379263 2.4900174 5.4275227 2.6155584 0.4370888 1.2594384 -2.462628 5.3711314 5.1763783 2.2049043 3.7942233 -3.2639577 1.2736814 0.4747799 4.680525 -3.3898149 2.7007272 3.0842988 -5.51423 -1.092521 -5.4085536 -4.295232 2.7353585 -7.8558617 -3.9769058 -3.07549 -1.1705935 1.5302347 0.13414775 1.6314402 5.9844694 0.82323515 0.37384713 -3.1400776 0.008441836 4.807038 1.0128136 -3.8978581 -2.76959 -0.6409523 -5.4564743 -4.3752046 -0.11424866 3.7818067 -1.1687249 1.3814601 -2.826857 -4.547195 0.7881045 4.102623 6.4484277 -0.59773856 1.9003112 -0.2562178 4.329103 2.9739096 -10.359986 -2.6887631 -1.7718475 -3.7571747 -4.992492 -1.726164 2.8968878 -1.9074197 -2.47815 3.8405228 2.0582857 3.930788 0.90036696 1.138992 0.38024023 2.4461105 5.1185613 13.1687 4.0777903 1.814927 -0.8879222 0.24591544 1.1580234 -3.308028 -6.1933856 -2.5451524 2.7262094 7.1282535 -6.480685 0.041723087 -2.5210779 7.8654914 1.0520402 4.8989935 -2.1990602 12.393647 -3.592353 1.7300553 -8.098062 -0.049835235 -0.09799282 4.1315036 4.4399004	Tryptophan N-glucoside is a L-tryptophan derivative that is L-tryptophan in which the hydrogen attached to the indole nitrogen replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a monosaccharide derivative, a N-glycosyl compound, a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid. It derives from a beta-D-glucose.
129626737	9.348333 21.051271 7.0302424 -10.882233 7.3863926 -26.36265 -5.231417 18.462791 2.7978318 14.272637 18.76579 -17.92318 -1.341809 5.4404507 4.169529 -12.266349 3.3778043 1.2082384 -34.216415 11.549715 -24.630507 -20.154934 -17.820812 -22.172264 -17.84581 11.195484 4.784416 19.655079 -10.878363 -17.253103 -0.4872865 -4.6936083 1.4107738 17.783897 21.317856 10.776159 0.94463956 24.194826 -1.9677956 9.30696 -14.687173 -5.3689504 -3.8839462 -8.532159 -20.869022 1.5505233 6.4840226 1.3825295 -4.2903714 10.385401 25.1353 0.6782479 15.429506 12.715849 20.446852 -8.660725 4.6789374 -2.800367 -8.573127 -12.572881 4.195935 -16.753065 10.145315 18.399279 0.6958159 -0.17703916 7.41038 0.6145314 5.6782193 0.95400625 -0.053678334 5.8070383 -20.991991 9.972191 -3.1821837 2.425281 -18.064508 8.909743 6.571681 6.261916 -11.872797 -11.591331 -1.1090434 10.2465105 3.545025 -3.3998704 14.917124 10.35172 21.250105 -10.374419 -2.238047 2.1075706 7.597785 2.2217681 -7.0459275 1.1162348 15.139775 -1.7675518 7.4731474 7.4823246 12.064672 11.37984 -12.518821 -2.2337224 -6.338078 -1.1896839 0.63508147 -0.24894983 8.746391 25.426031 -20.755432 -2.5168004 -14.695893 -2.4984794 16.292091 -0.88042927 -3.4016397 1.8114841 17.24981 16.9012 24.32824 -0.33523035 -28.843958 -1.2601888 12.788918 -28.53576 30.644648 20.86799 -0.8541945 21.8542 18.270754 -2.9302704 -18.961214 19.885838 26.849728 0.6870264 10.010253 0.7397671 32.1138 13.369516 -4.2833977 -5.6866093 3.938358 18.82661 31.531357 -28.646164 -6.219166 30.104862 -24.125397 3.5989923 15.788354 1.5756936 -25.059097 2.715306 -7.311729 6.2566814 20.711006 24.546076 27.636599 -9.755001 -17.002142 3.803717 -22.783003 -14.378263 12.241311 -11.054771 29.315586 15.053135 -20.215755 2.3698978 8.242401 16.946365 9.671229 -6.862552 -0.13782485 -7.6798778 29.680492 13.253546 -5.4834614 -13.762497 2.2483637 0.21044165 -9.546966 -1.8070917 14.821842 2.6828887 -3.7130075 -2.5028965 6.922833 4.549351 15.068029 18.957909 0.18585968 -3.5909479 -7.8477654 5.0753794 2.5706453 -0.2277531 -0.90289843 -1.5600636 -12.174544 -10.829613 12.655562 18.622477 3.3825088 -0.038770363 3.1564813 -1.8365155 13.600594 14.03445 1.1346226 1.4857527 2.1063204 0.02260609 -1.176844 10.520559 -8.650578 6.29161 16.73047 -2.2713454 -4.428181 -5.801711 -10.594783 9.383276 -25.341745 -10.143884 -6.265581 0.14340186 -2.5968153 2.3196723 -1.7851993 14.169422 -8.29326 -8.239791 2.9304063 1.6711107 22.835857 -4.4838037 -3.4784813 -3.721845 7.11998 -1.5605643 0.9521396 -8.230321 15.012389 0.7732831 4.3458457 -7.516643 -5.489178 2.6329756 16.200495 6.97227 5.1482215 1.621336 -2.5481658 6.5342097 7.1269746 -22.630821 -7.3926764 -5.0625405 0.0027038008 -10.107889 -2.8322937 -5.607381 9.805561 -3.7826684 5.8039985 0.48074633 14.0935 -7.9371066 -1.7035068 4.0064664 13.767535 0.2897954 23.090122 9.359998 -2.3876808 -15.369209 4.166275 1.3237121 0.5359494 -8.452512 -10.573801 -0.22207065 18.338743 -6.8857327 0.019988894 -7.4726677 10.634923 -2.0421815 20.897501 2.0166256 17.739908 -7.324553 4.8345346 -20.843922 -0.8925395 8.461111 8.477943 9.622134	2-hydroxytetradecanoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxytetradecanoyl-CoA; major species at pH 7.3. It derives from a myristoyl-CoA(4-). It is a conjugate base of a 2-hydroxytetradecanoyl-CoA.
70679199	4.459319 9.794189 2.9496155 -13.434824 5.9477715 -13.816151 -3.549755 10.576754 -8.707943 5.678107 12.76082 -19.118399 0.45562315 0.93195105 -2.4154317 -8.167522 -6.5353384 5.172777 -22.098495 2.2669327 -14.86925 -12.7148285 -3.687787 -21.537277 -9.743381 14.671893 1.8157464 17.156101 -10.816144 -13.822759 2.0827124 -10.159626 -3.981918 11.832525 14.886247 13.1799555 -8.627696 25.5714 -7.125437 13.194267 -6.349596 -14.545069 -4.4518185 -5.632704 -20.876637 1.0454079 -0.11256225 4.423306 -0.723279 10.575904 15.878081 4.0911527 11.832067 7.58037 13.183439 -12.756459 5.663731 -0.4134693 -2.386215 -8.773611 -2.5980818 -21.485151 9.504972 22.399324 7.335083 3.182784 3.0819979 -2.8763604 3.95018 -4.682119 -0.9852743 2.213344 -11.976496 10.494353 -4.326575 3.0328586 -8.120139 8.950699 3.4213192 7.516068 -13.344742 -3.3611867 -0.17230318 11.371605 3.951906 -4.9610205 11.318553 8.084348 24.89906 -6.8095045 -0.15478797 7.443097 9.510179 -3.3143816 -0.72052175 4.346238 4.5995517 1.0776808 7.0703645 14.8847065 11.535421 9.896739 -8.19668 -3.4839122 -14.81933 4.1907864 -1.1420709 2.711275 6.9002194 18.923456 -13.198592 2.9094563 -17.724947 -2.03732 7.9350514 1.3033563 -3.4562712 7.683377 11.030089 17.40828 21.513529 7.5540457 -17.723494 1.5442775 6.287075 -30.680977 18.540703 25.363028 0.3139994 12.111591 22.284071 -10.071226 -11.085694 9.10544 13.511668 -3.8582263 7.1232514 3.7898133 28.38111 -2.010466 -12.843784 1.1470431 1.2660092 10.694438 23.658659 -28.309982 -5.191321 20.652754 -15.928769 1.681266 7.024536 -0.6938969 -18.707355 6.6295676 -7.7320743 6.8399596 9.98276 20.30155 26.542461 -2.0079327 -15.747562 6.599738 -12.714959 -15.377652 14.744188 0.20738347 13.380299 15.033004 -8.44946 12.732435 8.405109 22.504358 -0.433219 0.91438115 -5.707775 -3.7148724 30.807314 14.058395 -22.26786 -28.555395 2.7173908 3.1198175 -10.706056 -0.5384097 14.153075 7.9875064 -5.1807504 2.964533 10.079873 17.283453 9.230671 25.368671 -4.9037046 -5.1335087 -0.31519893 1.789621 1.1064447 12.322606 6.2523885 1.6163229 -12.509577 -1.8591737 7.0319395 6.6874456 7.1738834 -10.05105 1.2361367 0.55306643 4.69794 3.456716 -3.6963646 -4.473581 4.2938495 -12.269363 -4.514791 3.2202728 -11.977666 2.42774 17.875269 -6.6485825 -6.5259156 8.683173 -7.90217 6.2287016 -30.787317 -0.90651697 -10.612554 1.2941872 -10.895346 15.060742 2.320109 6.9029365 -11.100241 -8.579222 6.5825553 -2.3990142 18.894281 -0.1279698 -9.516046 0.6069071 -1.4949032 -2.550043 7.7458224 -7.183552 11.98033 5.963495 0.9987145 -4.5046515 -6.2867737 11.60013 9.43699 3.495207 1.3719159 7.149609 0.34559095 -4.246481 9.450214 -12.7886095 -10.3973875 -4.855165 6.27082 -9.72939 -2.0557446 -8.676824 13.92874 1.4543719 3.487346 -9.259994 14.912938 -7.709147 -7.0931735 -6.3045397 1.8954126 2.0179663 9.850459 18.777784 -5.445534 -9.153189 10.875988 -6.9140935 -6.595396 -3.4330637 -7.393364 -0.19060293 18.992268 4.7815585 2.2189534 -0.28288892 11.482297 7.5147347 17.216307 5.9298925 13.493892 -8.078331 5.7111444 -17.311472 1.2948457 4.4109287 9.1319475 10.647123	N-(2-hydroxyoctadecanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.
16216990	-2.7676697 8.924293 4.727679 -0.06839886 0.6453662 -23.819376 2.5308506 -1.4898472 14.825555 4.5777783 -1.8035537 -6.3577285 -12.653319 10.897878 6.424601 -2.2629583 6.9520397 -9.80268 -29.570133 13.2309475 -6.8743896 -17.561594 -12.414343 -5.145935 -11.34792 3.3906262 1.5410644 6.778403 2.5505145 -6.3316274 2.7327185 -1.3801708 3.5005891 10.194464 21.385702 -0.98156345 -6.129726 11.336694 1.9226024 -0.31551486 -14.11853 3.6278975 -2.7851322 1.1824306 -3.0199034 0.20628211 -1.2615417 7.801495 -0.6056697 24.869051 7.634305 -3.5730538 11.66081 -0.28267974 17.729773 1.2511685 -5.379547 11.200255 -4.457633 -1.651506 4.500346 -8.810676 0.4209411 6.6667857 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621626 5.7291193 1.1642959 -8.070497 -18.998228 13.876264 -1.4168136 2.7526484 -9.8471775 -8.098569 -5.662954 3.1431715 5.575374 -1.7790229 11.053701 2.2501843 8.143002 -4.4674654 -1.2498723 -1.3259257 -1.0202206 2.2167058 -1.3435912 -6.009223 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690907 -15.67568 -0.009830318 12.539876 5.804917 -0.35735857 2.8706613 1.8010124 3.9824848 -8.510967 7.849776 6.359207 -3.129956 17.194715 -11.685909 -4.972696 5.4839735 12.363859 8.860177 11.313978 3.8626952 -13.79289 -4.4667645 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.93461114 4.1060457 -13.205128 17.996773 25.475788 5.8183584 6.91315 -4.150454 16.19768 16.069405 -10.216077 0.36928415 4.982234 3.7721028 25.00434 -6.244418 -9.959959 17.836979 -15.197036 2.8414674 11.312937 4.7747183 -10.966611 4.1883802 -0.89238644 7.1595297 21.604185 10.640278 21.880085 -5.749275 -20.186941 2.348158 -8.891603 -0.26268715 6.38454 -2.47151 33.420555 8.366241 -11.492623 -0.8515074 9.60824 13.641921 8.654389 -2.7280657 -3.7479196 1.8112838 12.680931 13.078491 -2.9099698 -0.79655445 -13.672089 2.506515 -11.8530035 -0.54112333 0.7833086 -5.5562134 4.542305 -9.978342 3.5980017 -1.7908063 7.2377577 6.4749513 2.5941606 8.333599 1.3906658 8.710759 1.6800828 1.0755742 2.2909007 2.3216932 2.475566 -0.87251 6.6466875 15.423354 6.6295047 -0.74061334 -3.9736793 0.9307989 -0.12691484 9.631725 2.8661907 -2.5883932 -9.815219 -4.7480407 -6.842365 9.293839 -1.4172683 1.2834575 5.0245347 -8.380707 -3.0995786 -3.2961931 0.7515594 11.088756 -4.177048 -12.4193945 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.9515665 4.4055433 3.213666 -4.0082607 0.6980284 13.389868 -0.7427129 -15.791159 -7.2667303 -5.493869 -2.839962 -2.1106532 -1.2566276 10.519647 3.6748147 1.8503069 -8.261327 -2.4552398 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128888 10.597988 -0.22893682 -17.344364 -8.135872 5.610282 -10.033369 -6.27443 3.0227146 -0.46489856 2.0203257 -4.4777117 8.769502 5.0593524 10.813045 -1.0066649 1.2385703 0.2820777 0.30472776 0.3435049 17.867342 16.917974 -1.1651942 -7.872504 7.916541 7.2979765 1.2602175 -4.6192713 2.0765831 0.21800825 11.184883 -10.191344 -7.7313104 -6.05657 14.5208025 4.8039727 3.2838 -6.484616 20.266367 -1.693293 4.509104 -16.371937 -2.149266 -5.132756 8.917708 4.057968	3-fucosyllactose is a trisaccharide that is lactose in which the hydroxy group at position 3 of the glucosyl moiety has undergone formal condensation with the anomeric hydroxy group of fucose (6-deoxy-L-galactose) to give the corresponding glycoside. Found in human milk. It has a role as a human metabolite. It derives from a lactose.
12573513	-1.282935 5.2851877 -1.6806935 -1.8118755 1.4898647 -4.4656806 -6.0697374 -0.97810143 -0.93223965 -1.0097119 8.24485 -5.1362987 1.7019203 5.4273596 1.5289646 0.8157825 2.540151 -0.18930304 -11.632797 6.194767 -3.7904687 -2.705581 1.122312 -4.757728 -2.9627023 -0.43054512 -2.731007 7.580298 -0.5309617 -3.79351 -2.1377525 -2.3033457 4.23142 6.1051464 2.1476822 4.954484 0.58374524 3.1037328 2.6009183 -0.9762229 -3.0001688 0.93491375 -1.6350679 -6.04962 -1.8249811 -3.3027518 5.371544 -7.0963807 -1.638937 0.88798344 6.4064674 -1.0794677 4.7186813 3.2308984 3.5592625 2.2125888 -4.3312726 -3.0673544 -6.0423574 -1.5941899 -0.9810145 -0.54405475 0.4989362 6.8216476 -1.1187611 1.4187124 1.3609189 2.4071746 0.71039575 2.469931 0.9075519 5.223138 -2.723324 0.93673456 -1.941411 0.43742397 -4.8100863 4.3186235 5.887327 6.662725 0.37254125 -3.2277067 -0.76614064 -0.49630314 -1.3624058 -2.1109064 -1.162838 1.687577 8.539042 -0.9070979 -2.0530515 -2.907637 2.9893765 3.809319 -1.6400598 2.4129148 1.4199518 -0.25342447 -1.8144519 0.24290207 3.9570625 -0.84418523 -5.509627 -2.4803205 -0.28192684 0.80521536 1.1817651 -4.9139814 0.56542486 6.278515 -2.6136909 -5.216273 -5.0443873 -2.0248759 1.6633499 0.4427306 1.3654523 1.7819331 -0.39735156 0.6048884 3.5392804 -4.72814 -4.2167253 -2.0734162 4.302173 -6.1169233 6.911248 2.0100913 -0.4510209 3.3606706 3.4410787 -2.7450356 -7.2094984 6.9436007 5.19496 3.2476733 0.42733395 -1.0533547 4.003312 3.4052198 0.63483584 0.20888999 -2.1422825 -1.0184097 6.1803465 -8.868396 -2.283886 5.3266726 -4.3396745 0.35023236 4.059109 -0.8327465 -6.658261 0.79219407 1.3511412 2.6511476 4.7258453 1.4903198 0.6192967 -4.71252 -3.2985647 -0.51665705 -5.352581 -0.8528952 3.5838513 -4.724526 11.609282 6.151723 -6.505324 -0.54341567 0.7126515 2.043942 5.520366 -1.3292395 2.9469702 -3.9124484 5.931607 -2.0971491 -1.6702589 -0.13020745 3.0517159 1.6256177 -3.6017506 -3.8344624 4.5348015 0.53929424 -6.9172225 2.0883837 -0.58555365 -1.0226399 5.71736 1.7533249 1.636806 -3.1138804 -2.5878286 -1.1903946 3.1237805 -4.365982 -1.3503718 -1.5021261 -0.4920618 -4.674835 3.3152509 2.5926228 2.5915384 0.9750473 -1.1920166 -0.2427578 4.6214886 2.117292 -5.159645 4.065544 2.9333897 -0.021020755 3.069707 0.94475543 -3.029296 2.0088606 2.0157437 0.76482224 3.0061283 -5.189721 -3.7759695 0.12886578 -4.3296857 0.14481467 3.1849475 -6.3860865 2.4442039 -3.018941 5.411671 8.28155 0.7434193 -2.4155035 -1.1708711 1.8783599 0.7856861 -0.9492532 -2.868514 2.6036403 0.27287608 -2.2748969 0.88271606 1.5581794 -2.8235464 -2.368135 3.8264155 0.21681729 -3.1949866 -0.14272568 -0.42270046 2.2436461 3.7638426 -3.2559202 -3.2019243 -0.51090544 1.8025433 -1.3731421 1.6763145 -3.2319233 -0.17523828 -0.7730838 -3.1603942 1.2987196 -1.2660027 -2.1097355 -0.57028353 1.3733855 0.7991988 1.3389535 1.9037154 -3.2341914 4.532593 4.044937 7.892507 -4.4256163 1.7696515 2.5035248 -0.7121883 -0.09006697 -6.2396307 -5.6192093 -7.4229326 4.7244253 1.2610023 1.9136108 5.209077 -2.7540977 0.2634209 -3.0992074 2.393224 2.980432 1.4074495 -5.0808964 5.7565646 0.7900288 -0.5625486 5.138314 0.01959901 3.0814438	Dimethylvinphos is an organophosphate insecticide, a dialkyl phosphate and a dichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical.
11635	2.76417 2.0841436 1.4266739 -5.1663003 2.7736216 -1.9427354 -2.4223676 4.478577 -5.647366 2.7014506 4.8827133 -7.4305887 1.3576065 -2.800865 -1.8471371 -3.3315482 -2.031412 4.3958216 -6.4599442 -1.7999377 -4.3025293 -2.3664773 1.4944763 -10.641604 -1.1187112 6.22727 -0.37374195 5.9324684 -4.7961674 -4.0093355 1.3702668 -3.8749423 -0.9809456 4.423088 4.7319145 4.498572 -4.7751255 11.482044 -1.8415996 5.944888 -1.8895257 -8.230471 -0.21071824 -1.7169034 -7.445789 -0.4212048 -2.2836695 2.2770147 0.64955777 5.0550785 5.1157174 3.161537 4.361063 4.7073846 2.8605938 -6.3929787 1.9398409 -2.0722837 0.7499681 -2.3560987 -2.022791 -9.225191 0.8219819 10.855783 6.7059155 0.3817262 -1.828192 -1.8061473 2.0829487 -1.6377969 -1.0825238 -3.5546045 -3.3618364 4.93342 -1.0381231 0.6328733 0.7352983 4.7894845 0.65431803 -0.028007295 -5.1035213 -0.7496614 0.7475424 6.3190327 1.4226335 -0.016447175 3.0793014 1.5124295 9.746129 -5.0269337 2.8294454 6.355919 4.473896 -1.7846667 1.1972015 -0.7467848 1.0519578 0.11769284 5.6979785 6.8702517 4.121247 4.220644 -3.4719102 0.67222714 -7.485734 5.5408792 2.4951348 1.8293772 2.5851657 7.6365848 -3.634098 5.602486 -6.121421 -1.8857837 0.83788675 -0.7021998 -0.7290865 3.3784742 5.402031 7.3475666 9.530345 3.5434208 -5.6158705 -0.63115144 2.7465832 -11.278853 4.740614 7.5990124 2.2186697 4.8332553 9.556851 -6.3448606 -3.1965492 3.5566783 4.786815 -1.8491642 4.6629853 2.9608736 9.83704 -0.70650065 -6.007694 1.4395957 -0.2733652 3.1799655 8.275871 -11.348708 -4.567664 8.555129 -6.0110016 1.646656 2.1281836 -0.02739799 -4.8852763 2.7611165 -5.0670066 2.7033029 4.130173 8.199665 11.300052 -0.10539502 -7.0549135 1.6016626 -5.1597204 -5.9961867 6.6589117 1.7817786 3.839296 7.925917 -3.4735148 6.0899696 3.7911355 7.855386 -1.8804443 1.2657149 -2.3330193 -0.21501972 10.444761 3.779825 -10.4055 -11.00956 0.63825536 1.8160236 -3.1152585 1.0604969 6.248634 3.637219 -1.583619 0.3615989 4.3463755 7.4736075 0.75647676 10.09936 -3.220372 0.054788515 -0.204905 0.9118673 -0.0029673874 5.7088366 4.658132 1.7645246 -5.032618 -1.0532655 2.3072996 2.5950708 0.9161913 -6.493327 0.526384 0.08135998 -0.66488713 0.4968763 -4.4705586 -1.1045471 5.243505 -7.7985544 0.25123686 -0.9222788 -5.8724403 -1.6609849 6.1693196 -3.4131591 -3.3581605 4.5167913 -4.123249 3.6155407 -14.771196 2.0651734 -4.159927 -0.9152896 -5.491337 5.8203936 -0.3840189 1.2120624 -4.295883 -3.6948874 0.36873487 0.79077536 8.909195 0.56168395 -3.0323222 1.6493216 -1.2231641 -2.8928416 3.7477903 -1.3728578 2.3258333 3.3928099 3.3192518 -2.239828 -3.481745 5.9512014 4.127044 -1.4374393 -1.2563168 1.5930933 1.4711478 -2.6156275 4.2108846 -5.581883 -6.23592 -4.0637445 1.3251302 -3.791312 -1.377931 -4.1415935 5.018199 -0.0007917583 0.16059077 -6.7129097 6.5130033 -1.46788 -4.0434113 -4.607895 0.92212915 1.7964032 -0.8336257 8.027668 -3.5333033 -2.977233 7.0182467 -3.7850342 -4.3458123 -1.5979038 -2.7866619 -1.8752261 6.916282 3.9146242 1.9668304 -0.80206376 4.6729865 5.0058594 6.6625896 2.710426 4.689603 0.0864924 3.0896728 -6.363305 4.80317 -0.41656566 2.7000756 4.4469004	Octadecane is a straight-chain alkane carrying 18 carbon atoms. It has a role as a bacterial metabolite and a plant metabolite.
15390131	-0.83133936 7.639206 -2.4713838 -4.587412 2.2748227 -5.070622 -10.686368 1.8043052 -3.3418326 0.99584603 8.013984 -8.341705 -0.16609682 9.693461 1.5385158 -0.31494316 1.267047 -1.6016198 -11.77149 5.992138 -9.347778 -1.7128993 -0.480442 -5.8988423 -4.0694475 0.23183443 -0.37268713 8.0584 0.3024012 -3.6911652 1.519623 -0.80416155 3.3717384 6.443952 1.9724989 4.3702826 4.387856 2.768631 0.6395473 -2.069584 -3.032949 -0.13407445 -1.8195031 -5.303656 -3.6001573 -4.963962 5.8638244 -5.031045 1.7700655 4.033656 5.6045394 1.8209285 3.8464694 2.9447277 0.59386665 -0.03799264 -0.117461026 -3.5799627 -5.7311606 -2.801754 -1.3223033 -1.5103968 1.6808581 3.0432425 -0.5398146 1.090867 1.6253237 1.0382136 -0.35847735 4.4939446 -1.3503835 3.0983195 -3.771945 -0.854348 -4.1582055 0.9584169 -2.4033997 6.2131395 7.9950595 6.105099 1.6611946 -2.2458932 1.5546478 1.4854815 -0.3179668 -2.8358154 2.4571853 0.2883814 10.7461815 -2.9205127 -4.420132 -8.256019 1.2509236 -0.35675675 0.44293714 3.8629532 1.3941708 0.8580277 -4.8155365 2.4908495 2.7059684 -3.6181746 -5.0784206 -2.5619452 1.3741249 1.3266883 0.6301136 0.70183593 -0.43899667 4.461316 -4.14004 -3.8246765 -4.6772947 -4.345699 4.1494293 -3.9186096 1.6607405 5.015218 2.2717273 4.1529837 4.72624 -4.054221 -7.765961 -0.92987126 6.7280645 -4.865863 10.071803 5.559834 -1.0408529 1.6310968 6.7213306 -0.1624136 -10.331319 6.056906 8.598782 2.4096298 -1.7744906 -4.7787757 4.568073 3.0940468 -0.9720123 -1.01703 -0.37837514 5.1626325 8.09173 -11.050658 -2.1616151 4.664826 -8.300819 0.42291433 4.7564087 -3.949551 -10.726632 3.5532 -0.97448194 -2.9751225 5.911937 3.3232267 1.2175609 -6.5380807 -0.37291002 -1.1546825 -5.7301817 -3.7243474 3.3486745 -5.147059 11.454104 3.6712272 -1.8747196 -1.5141969 -1.9856504 -1.9400153 8.219383 -2.4028945 3.3352833 -5.0892406 5.182029 -1.7897776 -3.8756497 -1.6637757 6.0439606 1.6856613 -1.8224075 -2.477545 7.70619 1.1482439 -6.9331756 3.5071843 1.3010026 1.269853 9.812055 0.607519 -2.6817768 -5.05927 -2.5505428 -4.3001475 0.1018976 -3.2656794 -0.70201945 -0.5302613 4.367442 -5.56102 2.7546444 3.0020537 0.4578289 2.404773 -1.5311342 -2.433539 7.511412 3.074791 -3.041343 6.9609637 4.8148203 6.3897624 4.492178 5.353213 -2.0949678 5.126021 -3.52877 -1.5096068 3.4116569 -12.423736 -7.3981752 -2.2240946 -7.861652 -0.16271535 6.5941715 -5.766222 2.363739 -1.7514303 1.6409296 10.079811 1.7851642 -5.1152453 2.0154338 2.921463 -0.35912505 1.8131757 0.9667363 1.5000952 0.38057372 -4.4587426 -1.0556084 1.3840665 0.8389538 -1.025671 3.821454 0.30640912 -6.0229783 -0.33186066 0.46015334 5.702781 7.847262 -1.194985 -6.868697 -0.6749181 3.4089887 -3.8834248 2.088685 -4.6956587 -1.6009375 -0.8833831 -2.7484598 4.344198 -3.9392433 -0.1991426 -2.1820674 1.349011 1.1866333 2.7181644 3.6794276 -2.3345876 1.693371 3.8095608 13.7171 -6.721108 3.5319765 4.01845 0.668119 -0.2850241 -7.082583 -4.2184405 -3.955379 8.065344 4.055456 -0.7464374 1.7818894 -2.4971414 0.8964307 -3.4485536 4.474805 3.1577032 5.290107 -6.816513 1.7121241 -6.528594 0.38693935 6.674294 -1.1251626 2.8925223	5-chloro-N-{1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine is a member of the class of aminopyrimidines that is 5-chloro-6-methylpyrimidin-4-amine in which one of the amino hydrogens is replaced by a 1-[4-(difluoromethoxy)phenyl]propyl group. It is an aminopyrimidine, an organochlorine compound, an organofluorine compound, an aromatic ether and a secondary amino compound.
25244744	2.1658595 13.626336 0.36486396 0.5149383 2.4603925 -20.17365 -0.9917066 6.9431224 11.346009 5.5393963 5.5972605 -8.296949 -7.5493994 12.928483 2.6863775 -4.422872 4.581982 -2.5200956 -24.365105 10.1896925 -9.932913 -14.225589 -11.591569 -3.2530477 -10.940465 2.5867429 -1.9506191 8.491998 -1.3206265 -9.022681 0.092788085 -0.6589711 3.0296915 8.752142 16.85121 1.5101514 0.3486805 7.2319746 -0.7692209 -3.081825 -9.350386 6.0783296 -1.8179603 -4.3657565 -8.223114 -0.41214323 3.9999733 1.8391229 -1.3439516 8.868525 13.641755 -3.3402898 8.876609 3.1089368 12.75778 -2.0684237 -4.8023825 -0.7714134 -8.482223 -3.4241445 5.354072 -5.8100185 2.7622595 5.7719364 -5.0394897 0.60015774 4.8673873 5.701452 2.878333 -4.504344 1.7799265 5.0977664 -13.041144 4.8164945 -0.16340183 -2.2745786 -15.487154 10.80973 2.5259366 4.6761136 -5.7535534 -9.678049 -1.2211708 1.2491821 -0.025326893 -1.4481655 11.638719 4.787177 9.178946 -6.554068 -2.5865588 -2.7817178 2.1743176 1.0682015 -6.9033055 -0.49924287 10.969584 0.3471328 3.0584488 -2.3668082 6.6429486 1.3911408 -13.318995 -0.81594336 6.266621 -0.25393477 3.2043724 -2.5896113 2.7662313 9.394315 -10.865135 -1.5470701 -1.8369378 -2.2861857 16.957464 -3.2328222 -1.4297895 -1.1803241 12.305636 6.6485634 12.155657 -1.8591534 -18.202833 -2.4680607 8.557356 -16.968817 19.852886 11.031159 -5.976906 12.836139 3.9515412 4.309863 -13.60709 12.728017 23.203173 3.6366537 10.574993 0.18223026 13.676029 14.210915 -0.6192763 -3.1763783 0.5586205 5.943228 21.610853 -5.9797773 -4.132685 19.175388 -13.814798 1.121584 12.857811 2.2659602 -18.533594 -0.70922375 -1.5956107 5.670153 16.852007 10.952054 13.8116045 -8.399944 -10.28943 1.393462 -14.811653 -3.362906 5.603082 -7.9861054 26.400042 7.051133 -12.183256 -2.642859 8.539157 8.508981 9.46302 -4.944376 -1.5258594 -3.4957712 13.578614 6.3977475 5.4525366 3.4626808 -6.985507 1.5899361 -8.761864 -4.1132307 3.5107615 -4.6565537 1.6130987 -4.6660376 2.9958925 -4.7298245 9.095736 5.704012 3.6937723 2.6143801 -4.0346236 5.521869 2.8321776 -3.5768702 -4.236519 0.399582 -4.7835293 -7.9434333 6.095071 13.4858465 7.3821497 4.7650886 -0.038157538 -3.552898 6.9666605 8.801822 2.5127316 0.2115815 -4.2454324 2.9443398 -4.8938446 6.977454 0.7356954 5.235401 6.0869837 -4.7201653 -3.2997887 -12.527103 -3.6277816 5.215327 -6.298127 -10.6803875 -6.7939844 -3.8560355 3.1795166 -3.0522175 1.5551797 6.9074583 2.9804327 1.644966 -3.9916782 -1.2198563 12.179291 -2.704496 -5.6373873 -6.0139146 0.5155083 -5.4784884 -5.2465396 -2.9906678 8.623871 -0.61098593 2.664939 -4.374093 -0.09216477 -3.780116 6.693342 5.2835855 -0.28298023 4.545544 3.8386362 11.159035 -0.122061945 -14.353154 -5.241611 1.3019483 -4.9698367 -2.2855823 -1.1233492 0.4780819 2.8923638 -4.795773 3.181766 2.6708498 4.6297507 -0.023069073 1.4989402 3.5259614 5.5494533 -3.2285647 16.052193 10.16061 3.3967528 -9.6397295 2.9747405 5.7571683 3.4998975 -9.143127 -4.2536697 1.7942835 7.9283457 -10.210335 -3.3491595 -8.231916 7.0331936 0.47746572 2.4536626 -4.581585 15.511589 -5.176582 3.5993397 -11.748704 -4.208917 -0.086112365 2.7283316 6.24161	CDP-4-dehydro-6-deoxy-alpha-D-glucose(2-) is a CDP-4-dehydro-6-deoxy-D-glucose(2-) in which the anomeric centre of the deoxyglucose fragment has alpha-configuration. It is a conjugate base of a CDP-4-dehydro-6-deoxy-alpha-D-glucose.
18462	1.7375023 1.4961183 -2.014172 -0.1708946 -1.8716077 -3.4189906 -1.3968174 0.42524546 2.003553 3.9171004 5.461941 -4.0027475 -2.378413 5.07892 1.950878 -2.1903129 5.6394553 -1.1166128 -6.111996 3.2966576 -3.4184175 -5.408035 -3.3625934 0.13106613 -2.391957 0.002174452 -0.043059938 6.3906536 -3.402189 -3.4019222 -1.0040094 0.37232944 -1.1949582 5.180952 4.0741396 1.3636528 -2.0009117 3.7424207 -3.6045492 -0.99768704 -1.8094116 1.7227414 7.1301866 -0.1656649 -2.9798355 -0.44162768 2.2111092 -1.1757667 -1.9717871 3.159085 2.4214692 -1.0508343 3.375445 1.6333487 -1.1539185 5.9259806 -2.1220798 3.4759412 -1.3950245 -1.4793386 4.3786182 -1.7192469 -1.5185673 5.03565 -3.9294906 -1.7712227 1.6193902 3.1229315 0.6678462 -0.61263967 -1.3843865 -0.55510926 -2.3348753 -0.7811581 2.1103318 -3.7211947 -1.1991205 6.4328556 4.2229743 5.2090693 0.174238 -1.6656731 -1.2296208 5.2331285 0.07891166 -2.76544 -1.3110249 -1.3023803 6.525398 -2.4962053 2.3455896 -0.85725284 -3.7048848 1.7800033 -1.0920703 3.3072119 1.738893 0.1235179 -3.3148735 0.5845697 -2.566003 -3.899079 -4.785717 1.8560824 3.0806413 2.7578797 -4.0944977 -5.0190763 -1.554285 4.35718 -7.8194447 2.2341995 2.5420344 -2.1598032 3.7999473 -1.7478963 0.59161514 -0.69191015 0.4395758 7.246791 2.6077209 1.8333361 -3.4240453 -3.1985922 5.431913 -4.5708437 6.043998 0.05825281 -0.9639784 5.059808 2.3289015 -0.61571974 -2.9712656 2.1266332 4.450755 0.4904189 4.5161552 1.5418166 3.8317118 4.752633 -4.163258 -0.46620086 0.17077774 1.1847156 2.8061507 -1.3186525 -6.1558156 3.8113341 -1.0072733 -1.1444174 -0.109252244 -2.8885093 -1.3328835 -0.3869425 1.4121704 -0.6844034 2.1817176 0.7369523 3.259998 -1.5989678 -2.1591115 0.6839391 -5.2155895 0.2016487 -4.221134 -0.68746936 5.4138513 1.2130733 -4.4740257 -2.6762185 2.1369214 3.0357537 1.1429541 0.3551747 -1.9511245 -0.29866552 1.7211087 5.467384 -1.6855425 0.93530476 -1.7788036 4.4492207 -4.176805 0.60950243 2.1984816 1.8707341 -1.7706822 1.8936099 1.9389449 1.3776207 4.3806553 4.267964 3.080027 -1.6916645 1.7676373 0.07785866 5.3322635 0.7585783 0.18188684 0.66401523 -0.22753173 -2.4744377 4.180515 5.353541 2.2232764 3.4067612 2.0042996 0.0145840645 1.9192035 3.8870392 -1.1920731 0.22169405 -2.5426097 -2.653965 2.6449206 0.54511094 0.22751224 -2.594935 -2.1432304 0.6070775 0.534902 -2.7585406 -3.2823625 0.47355232 -0.66215634 -5.548541 -0.45237845 1.9794331 1.1461256 2.9933002 0.41120148 2.7443302 1.410084 0.017307967 -0.36763763 1.8480252 2.7216358 0.3323415 -2.626927 -4.9827094 -1.7136472 -1.0995171 -3.0399501 1.249127 -4.085301 -0.5753137 2.4410977 1.6365366 -1.8978752 -2.778111 1.0565883 1.7758973 -0.5018461 -0.008543432 -2.0085306 1.938947 2.9091096 -2.1359065 0.8978356 -0.57443506 -1.4877999 -0.5725054 -2.0556703 1.6869543 -2.3976989 -4.1667824 1.4077907 -0.107820585 2.4298234 0.14179108 1.1099244 -1.9883806 -1.6610337 6.987567 4.7576704 -0.08224094 -0.41458187 -0.30325815 0.20930167 -4.6131063 -6.841484 -2.9839952 -1.2292004 2.0952275 3.711346 -4.77553 -2.7915597 0.97320884 7.714031 3.3825452 4.7356806 -3.1724312 8.102268 0.8123318 -2.5805545 -5.686759 0.9323194 -1.2873579 3.305512 3.479932	Camphorsulfonic acid is a sulfonic acid containing the camphorsulfonate anion. It derives from a camphor. It is a conjugate acid of a camphorsulfonate anion.
443653	-5.81586 5.3438425 1.3448191 -1.7396919 -0.3625075 -16.413754 -6.0300364 0.08206165 5.698042 2.141838 9.3339815 -12.611513 -4.0292616 18.47641 10.605171 -1.167404 7.7778707 -2.997911 -24.055532 11.715225 -5.2380776 -10.992384 -1.8571082 -7.8075347 -3.6484063 0.9794685 -2.231548 11.604976 -1.8491106 -4.5471106 2.3277962 -1.0489341 6.756399 8.503697 8.022256 5.4281206 -2.8631666 6.4922037 3.063023 -3.0252266 -5.292556 3.4533815 -4.0295944 -8.436923 4.31137 -4.7379694 8.693654 -3.6888797 4.0122933 15.708214 9.43831 -2.9179893 7.2521586 4.947611 5.188359 3.266726 -7.7946615 -0.30839637 -5.046072 -2.6623802 -3.8635533 -6.4318814 -3.9227598 4.789103 -1.588021 -3.4133434 3.4465685 3.4120216 -1.8087647 1.9086298 4.9599867 -0.21373305 -3.6009417 3.4578488 -2.9240775 -6.3219724 -14.92293 18.2149 8.562474 9.741346 -3.1257076 -8.926103 -1.789814 1.2188501 4.369979 -1.354703 1.3868951 -2.9181452 15.467438 -6.469617 -3.3910935 -7.832602 -0.17905651 -0.4527402 4.1212063 -0.55966055 5.7963347 2.3660986 -2.6773975 -0.8475678 3.1791263 -9.366634 -13.056905 -3.1902013 8.540425 4.717386 -0.14818032 -5.249244 4.3710794 1.252719 -7.9497795 0.70704883 -1.7317069 -1.6512733 14.672923 -7.1135488 -1.9031578 0.07251329 7.446155 9.663942 10.665868 1.3238978 -9.8888035 -3.8478274 10.986184 -16.427353 12.310914 8.825038 -12.199519 5.148333 1.7895312 2.8751957 -13.71189 6.334509 21.093576 9.08781 0.97664255 -5.0435586 10.186047 14.726026 -9.0145855 -2.6655862 -1.6044978 5.944318 20.11205 -10.7710085 -5.7428055 6.148273 -11.097087 2.5148792 13.738714 -1.7568028 -19.914112 4.841141 -4.2074456 7.828313 14.378345 4.17964 8.268932 -10.595545 -10.873703 1.4111512 -6.001416 -3.0999022 14.776897 -4.945915 22.147427 8.672996 -5.315582 -3.9078815 4.603995 6.9275365 9.786913 -4.8971634 2.1250715 -0.55568886 10.177294 7.3639007 -5.7051554 2.8335829 -1.1013656 -1.1278304 -12.794891 -4.238802 4.9942102 -4.7577662 -4.8345814 1.5164822 1.6064997 1.1309423 5.9852757 -0.20809469 2.940094 3.469623 -6.659758 2.5104089 3.887892 -3.1790705 -0.36483568 -1.7299906 3.6280565 -6.987959 5.5924907 8.184173 1.2657821 -0.4980885 -4.695937 -1.468971 3.9652638 5.5882 -1.7639 5.926676 -3.1399665 -1.8752111 2.6632586 4.0205092 -1.4584097 7.325806 1.6012329 -6.121345 2.4758935 -10.062829 -5.9536014 2.3667285 -7.3895354 -6.2564144 5.459804 -3.2168918 4.047405 -5.3484883 3.9576201 11.425731 4.0848045 -2.4746969 -5.497109 -0.03892269 2.3483958 1.1724917 -5.4283857 -4.7753797 -1.2550931 -8.434193 -6.001734 -0.7755141 6.13883 -0.66544414 5.2853246 -3.9573147 -3.901961 0.80796003 1.5781922 7.647425 4.143949 2.732862 -0.76050544 2.4670162 1.6528583 -11.9109125 -1.2075256 -5.4698095 -4.045316 -8.510336 -4.370611 6.1162443 -6.976614 -1.7083874 1.0397868 2.5493596 3.4512799 5.122485 4.230703 -3.835981 0.0603128 11.614846 17.527891 4.12801 5.1200104 2.6590495 6.77226 1.0684094 -9.88406 -9.1007395 -6.675471 7.353769 12.236568 -8.450766 2.1396446 -2.5525494 12.988508 2.9560728 1.310678 -0.64023083 15.603097 -4.4280863 5.8586464 -9.673495 -0.17880929 -4.398116 5.4170213 7.4436765	Malvidin 3-O-beta-D-glucoside betaine is an oxonium betaine obtained by deprotonation of the hydroxy group at the 5 position of malvidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a malvidin 3-O-beta-D-glucoside.
11528367	-1.2419555 3.6936338 0.6801332 -2.310126 -1.6610049 -5.0487757 -1.1063482 1.3303756 -0.80291957 0.96443045 1.2772331 -4.1568465 -1.4819559 0.7548719 -0.24605358 -0.31649464 0.13628323 -1.1924174 -6.052836 2.7575755 -3.182539 -3.732528 -0.95884943 -3.5191631 -1.1064426 1.0768985 1.2285099 2.1205277 -1.2868872 -4.097389 0.31218088 -2.4956286 -0.93492424 3.0282187 2.741799 2.9557712 -1.5645056 3.8259091 -1.4005816 2.2092652 -2.5651283 0.07170752 -0.57350934 -0.86724305 -3.1414495 0.79445803 0.010961182 2.4035282 -1.0777048 4.5323057 2.5923102 1.143832 1.7830428 1.9470006 1.6988502 0.02053028 1.9291177 1.7395841 -0.80500704 -2.0679631 0.5931593 -3.7036836 3.263747 3.4072847 -1.8761667 0.08059865 2.6771514 0.65501297 -0.7639037 0.45601845 1.0786494 2.871815 -2.1094809 0.63759804 -1.8287026 -0.5885382 -1.9445325 1.6931732 0.6693851 1.1994202 -2.657463 -2.6465893 -0.25538355 1.9551207 2.2467713 -2.971514 1.4203315 2.3844914 3.9494262 -0.05821207 -0.4273931 -1.4979255 -0.07367416 1.3906896 1.4088688 2.645463 -0.19014716 0.4491036 -1.6642059 -0.3974347 2.010517 -0.12239601 -2.8968122 -3.2155 -0.04195173 -1.6684383 -2.8456416 3.0808752 -0.2547698 1.0269616 -1.6092881 -1.665687 -2.6215944 -1.2148966 1.7069851 -1.7094289 -1.3266594 2.3183188 1.207144 2.6891866 1.2925762 1.7927248 -3.7140145 -0.5092355 0.2170775 -1.1914923 3.0812893 4.489817 -2.3152854 0.81135994 2.0236073 1.604138 -2.6284895 1.8818107 3.831632 -1.0296543 -1.0989176 0.24263847 7.3091764 0.2391522 -2.4174209 -0.5627484 0.1947305 2.5125525 5.0272207 -4.8282022 -1.0307279 2.623636 -1.518624 1.3560954 0.8165084 -0.20307438 -4.976161 1.2471324 0.5397057 1.0119383 3.8108523 3.2665188 4.7924724 -1.179774 -3.8704 0.022018682 -1.017812 -2.126708 0.6997517 -0.7870406 5.828966 0.14860165 -0.9964552 2.6990077 0.547977 3.526603 2.2935593 -0.83449036 -1.7240969 1.074945 5.599273 4.687611 -2.3648696 -3.687496 -0.72738326 -1.9164227 -3.9847858 1.9702535 2.429136 0.27186275 -0.34500977 0.24004036 2.51829 2.1450896 3.1985416 3.3743725 0.28830773 -0.8540267 0.509641 1.7570958 2.1757169 1.5880826 0.4103598 -1.1012381 -1.0814091 0.98218626 1.8593638 2.0761268 1.5388753 -0.8891142 -0.5344175 -0.01328353 1.2625557 1.3004543 2.5842953 0.0779351 0.15391567 -0.019863084 0.40183976 1.0488777 -2.4651985 -0.468096 3.2646725 -1.7500324 -0.8374349 1.4516323 -0.33959693 3.4287105 -3.930577 -0.25372884 -1.8355461 2.8415852 -2.371109 1.9966134 1.065069 1.000287 -1.5588593 -0.2029852 1.6304003 -1.5295018 2.1431298 0.7014923 -3.6294844 -1.6182001 -0.0052998103 -0.5511822 0.2655523 -0.86372745 4.1653495 -0.0716209 -1.7320691 -0.76569575 -1.6958938 0.70189035 3.7893434 1.3856015 -0.85199285 2.1157348 0.21463263 -1.7678416 2.3334959 -2.033284 -1.2379727 0.72645426 0.9946026 -2.965386 0.5004709 -0.4225252 -0.014383525 1.1676712 1.8447989 -0.52335 2.7097175 -2.40746 0.81056094 0.46031156 -1.3164551 0.35700667 4.000396 3.7519386 -1.7109274 -2.7276945 -0.07888758 -0.056456685 -1.7746158 1.3471323 1.4655218 0.1179802 3.9653227 -0.91213596 -0.6628987 0.5785946 3.5813642 0.28632987 3.0163713 -1.6271027 4.338864 -3.8220057 -0.70770437 -4.7866087 -1.518301 -0.25497708 2.6913474 2.4392307	2-deoxy-D-ribonic acid is a pentonic acid that is the 2-deoxy derivative of D-ribonic acid. It has a role as a human metabolite. It derives from a D-ribonic acid. It is a conjugate acid of a 2-deoxy-D-ribonate.
14325178	2.4304574 3.808144 2.150122 -10.20274 3.17598 -5.9910116 -2.0235417 8.865138 -7.0752363 4.417941 5.2623496 -12.0596285 0.37672082 -5.280385 -2.8969924 -5.925691 -3.188499 8.146628 -11.22859 -1.3465836 -7.2205987 -4.734771 -0.32939506 -19.603792 -2.5605814 12.467187 0.6656266 10.967575 -8.1739 -6.2719917 1.3658736 -6.3525047 0.24572943 7.8787045 8.378877 8.133227 -8.722826 21.235458 -3.7372806 10.74052 -4.248943 -13.348552 -0.36700624 -1.7656053 -14.151798 -0.36455277 -4.5010276 5.1200213 -0.9953137 9.595745 8.6393 5.3457885 7.8352065 8.003755 6.179863 -10.914479 1.9478599 -1.9266881 2.3251817 -4.2385917 -3.183815 -15.0747 1.0624789 16.810411 9.048517 -0.07904518 -2.2905118 -1.3725243 3.7237422 -3.4903016 -0.36333737 -3.3654807 -4.645389 9.268399 -2.7950847 -0.6284547 0.091181844 8.047549 1.2017883 1.0454632 -9.698627 -3.731543 0.53871846 8.863958 3.3074918 0.0043682754 4.456582 4.689691 16.032032 -8.110235 3.4145837 10.205953 8.617544 -1.9124162 1.6256772 -2.9901462 1.3214948 -0.83701986 6.821374 12.007029 7.5087376 7.269123 -7.4307203 -0.84372866 -12.67344 8.20068 2.8713732 3.830165 6.471416 12.38475 -6.1230273 10.458274 -10.27559 -2.4885728 2.2305613 -2.736741 -0.9950628 5.102458 7.3762074 14.61151 15.83599 6.6865697 -11.840977 -0.7344043 4.3650823 -19.13165 8.538206 13.641809 1.7968346 7.1943297 15.660471 -11.144288 -4.479488 4.7810674 8.961977 -3.5609221 7.7730417 4.3759074 19.201475 -2.2638407 -10.902452 2.762111 1.5274937 7.249944 15.647012 -20.804514 -9.080967 15.970637 -11.5782175 2.5473287 6.1948543 -1.0771601 -8.174856 4.0806484 -8.733524 6.711243 9.305694 14.850859 20.697048 0.40403098 -13.556352 2.709086 -8.5314 -10.287465 10.517365 2.4857054 8.474714 13.689258 -5.4216805 10.635097 5.676868 10.7312155 -1.629363 0.45814696 -3.6242442 -1.4332603 18.951279 6.6258845 -18.673687 -18.477592 1.7290871 0.94126743 -6.853603 1.9557995 10.1937275 7.1315255 -2.6848335 0.5589836 7.716175 13.178636 4.4526153 17.251822 -5.2294455 -0.14429519 -2.1653478 3.1179235 0.6230527 10.518067 8.40899 2.0241911 -11.435401 -1.5585266 5.2519827 5.847273 2.357006 -13.254239 1.4160333 0.5673823 -0.23908925 0.4958109 -5.586545 -0.6502086 7.603945 -14.2526865 1.2313148 -3.0809374 -11.999553 -1.9189504 12.90117 -5.89419 -5.159504 8.098898 -7.7371454 7.0409555 -25.54195 2.673258 -6.838352 1.200036 -9.472318 11.448713 -1.2914814 2.2672045 -9.048346 -5.207878 -0.5682065 0.73722804 15.908169 1.8167332 -5.727822 3.0849416 -1.6910001 -6.2549176 3.8345397 -3.3252308 4.83016 5.158547 4.4879975 -4.3209825 -6.035467 10.240462 8.950365 -2.4773812 -2.427071 3.478769 1.7393609 -4.4363174 8.261522 -12.1178665 -10.877096 -6.808259 0.808744 -9.206155 -0.08194615 -5.6692414 7.2566442 -1.0792121 1.718515 -11.049597 10.409045 -4.667017 -9.192284 -4.8248763 2.591884 4.084815 0.421179 16.472588 -6.912542 -7.2671127 9.348375 -7.1449356 -8.156279 -2.5084293 -3.7629251 -5.7909956 11.801903 4.3610296 1.9868939 0.5095663 9.526658 8.552028 11.424533 2.7123828 7.412046 1.2147675 4.8531094 -10.348329 9.603404 -1.525825 7.9190345 8.208454	Omega-hydroxynonacosanoic acid is a omega-hydroxy fatty acid that is nonacosanoic acid substituted by a hydroxy group at position 29. It derives from a nonacosanoic acid.
24755536	2.6150649 14.457158 -9.068682 -9.2390585 -6.5148034 -3.8378072 -14.00396 2.6336474 -2.790206 6.7011256 10.347325 -17.578045 2.36798 28.80636 5.5255 -8.852122 14.737654 -0.5574983 -20.955498 7.411534 -4.9202967 -8.512695 -0.39440644 -13.216879 -8.530683 4.094335 -1.5031954 16.5754 -5.753996 -6.235886 -2.0202742 2.6286514 4.2290506 14.105138 6.937346 6.37663 -1.0618733 11.239232 1.2677857 -1.0743704 -0.47682133 -2.079759 -2.214797 -14.78749 -3.25867 -7.661154 7.9237432 -9.709397 2.4672735 10.244895 10.177693 -3.143984 9.598379 13.894373 5.6978555 8.183696 -2.3151524 -6.098086 -6.366131 -1.2378776 1.8556403 -7.406286 -7.814183 11.790251 -2.8899543 -4.3325505 2.676442 10.910684 0.4937664 1.6506685 6.1294827 2.679239 -13.983415 -4.1340466 -3.6144845 -3.4641438 -11.053713 16.84423 16.875168 13.543193 0.5700633 -9.004966 2.7439167 5.987813 3.3807845 0.46440393 -1.4596028 -0.6736187 13.212776 -11.989792 -11.496017 -2.049871 4.65761 -3.642296 -1.3354495 5.851898 4.787033 3.4978194 -2.0127168 3.900711 4.6979094 -21.561005 -16.21597 -5.717439 1.1545929 4.546605 4.531371 -5.9315987 2.0886703 4.504751 -6.7115636 1.3307693 -12.303103 -8.51866 6.125222 -6.925693 2.3559484 -2.5939765 5.9557385 13.141301 13.483956 -3.9787285 -9.375354 -5.4336944 10.32508 -15.398177 17.81947 2.4479055 -7.236057 9.214095 10.667911 -8.727659 -15.776705 -0.96602345 23.10366 8.964504 4.356896 1.6504228 16.651468 14.94571 -12.631345 -4.0954766 -8.402497 9.422909 11.16716 -13.719027 -7.078769 5.6318283 -16.68617 5.8288355 7.2520533 -4.6077557 -30.92932 4.8677936 -6.751565 -2.1129634 11.076158 11.366583 7.6745563 -16.119602 -7.0910945 6.2411084 -4.8585463 -7.1803775 8.819069 -5.1657324 13.128521 9.620437 -0.72180134 0.796631 -1.6321361 1.4702191 8.692625 -2.1043992 2.2740839 -5.8807006 9.822378 6.0603023 0.30249643 6.7236943 7.228451 -1.7854872 -8.996405 -7.901429 10.50191 -8.642473 -17.668776 10.7826605 6.8724465 4.2174225 15.347525 7.355594 -0.66264015 -2.7595527 -4.350255 -1.5279548 4.5550337 -7.536812 3.8085892 -1.5083715 -0.32420737 -9.566953 4.5182056 8.649515 -7.703039 -0.20324454 -2.88814 -5.3327317 10.643658 5.096437 -1.7424936 19.176003 9.37555 -0.11926557 12.405528 2.779144 0.054188102 4.5350637 0.6681278 0.2873514 3.4749274 -14.795542 -10.145868 4.3611903 -17.593607 -3.5842123 11.886383 -11.474341 4.9266477 -10.119138 5.7950745 12.4860935 5.450617 -18.609278 2.5254173 4.0523086 7.9370365 0.05532875 4.739321 -2.7695394 3.3173387 -8.150516 -9.009537 -1.0542539 -1.7605636 -5.799153 8.11299 3.4321055 -1.5505404 -1.5285909 7.8498497 7.5130587 2.109193 3.8725395 -1.4518769 2.2591703 15.006038 -8.676577 -0.08617275 -15.506492 -0.70269704 -10.851633 -12.089497 7.122536 -10.748606 8.902209 1.6343931 -1.0799751 0.14349331 3.510504 -3.2859542 3.0912373 11.7512045 13.692287 10.795166 -5.7054844 5.4955883 8.281824 2.538755 -8.627439 -18.683296 -6.290574 -7.8107796 6.9215527 7.6506515 -5.487467 2.0393314 -3.7241702 11.797282 -6.0145345 2.0741317 0.17327371 16.683535 -3.6777303 3.9945948 -11.410914 7.4617805 5.0075164 1.019612 9.99398	7(1)-hydroxychlorophyllide a is a chlorophyllide, a dicarboxylic acid monoester and a methyl ester. It derives from a chlorophyllide a. It is a conjugate acid of a 7(1)-hydroxychlorophyllide a(1-).
43234	0.43771845 5.6428785 -1.7287616 -2.888771 3.3459418 -4.1801043 -11.69354 3.6762407 -0.32495633 1.8481393 6.17771 -6.84179 -0.501246 4.5599327 1.6581075 -0.3307749 2.5568242 1.7984693 -12.410404 2.8737972 -5.2823434 -3.8535876 -4.8432336 -4.894993 -2.6355577 2.428654 -3.6293032 8.008642 -0.2523433 -7.3791122 2.398715 -3.0837297 4.6850777 5.336318 2.9383826 1.9179515 2.9109035 3.4552119 1.0181837 -3.496384 -6.140287 -0.49509743 4.6539435 -4.146817 -3.8202245 -2.850757 5.0637507 -4.144076 -0.95255095 2.4845958 4.177199 -0.7826566 7.864818 2.9838374 0.22644815 3.4830575 -3.4460106 -1.6196474 -4.608954 -1.473508 1.2888123 -4.1517944 1.7358139 8.819729 -0.45780954 -1.3877115 1.5072285 0.5195792 0.28714836 1.8248403 -1.8562872 0.81684154 -1.6784953 -0.16369322 -0.15039942 1.5424995 -0.6478441 6.619239 6.6567826 5.9120665 2.2939959 -0.94851065 3.2246368 2.8888206 -2.3151023 -1.8982404 4.4254785 0.295652 9.624447 -4.2703943 -0.57608336 -4.155008 0.3841203 -1.624449 -0.78111565 3.3820348 -2.4430358 1.8135434 -3.9580393 -0.11885989 0.6285133 -1.420541 -6.0777783 -0.9349065 3.0641065 3.3138008 1.7199318 -1.7870383 -0.94066226 6.743536 -1.8859599 -3.4953315 -2.0909271 -5.0217147 8.097374 -2.8610668 2.0791879 3.8534083 4.05375 5.8017936 4.0513864 -3.1345284 -6.937899 -0.022493668 6.2775364 -7.09987 7.9304056 6.0181236 1.5418539 4.063243 2.1482553 -0.22119302 -9.567036 6.7795444 10.968656 4.0666366 0.96993023 -1.184798 6.6011086 4.819842 1.8900603 0.014584817 2.7020564 1.3585051 4.636803 -10.053785 -4.3821235 7.1342764 -8.948531 0.3421712 5.111723 -1.0332869 -7.9570823 0.6579076 0.5833515 0.027087465 6.9663835 2.8126154 3.4027772 -4.8864574 -1.5692794 -2.2827053 -7.8086596 -4.4732423 1.7001818 -5.239762 15.364687 4.331959 -4.729392 -1.0074786 -0.1449492 -0.4447506 7.3843226 -3.6284482 1.6356043 -3.8107803 2.2630913 -2.813459 -4.1184545 -0.16076991 1.2977697 0.60279506 -4.8695765 -2.1825452 8.994285 2.2553895 -4.2444434 2.265671 -1.70776 -0.9836721 11.222705 0.40422 -2.7106605 -0.6756156 -0.9044878 -2.2819617 0.5593722 -3.6744967 0.8796086 -1.751634 4.693764 -5.4024506 2.4978893 3.8472598 0.64406884 1.9377391 0.61806595 -2.4566498 4.753867 2.1094906 -1.9189273 4.5036697 4.2717886 0.41556814 3.3809152 2.6680372 -0.6169666 0.76734966 -1.922528 -0.7849184 5.8289685 -12.580907 -7.3391757 -0.9413803 -5.857046 -0.591646 0.97148436 -6.62865 3.3588758 -2.7390332 1.3565794 5.5316176 3.5155385 -0.10587907 -1.0288929 1.9642172 3.4126775 3.2018225 -3.5102496 -0.07592429 0.49918032 -6.161423 -4.9116836 3.951016 -0.14887387 -1.4889857 5.907349 0.6579987 -6.195268 -1.8095647 4.7356286 4.1792793 4.5116973 -0.23102115 -3.4607053 0.7239589 3.2949722 -4.6419845 -2.9336894 -5.9493146 -2.0072541 0.3857138 -2.536838 4.2402616 -3.679772 -3.4107165 -2.9533703 -1.2146051 3.044028 3.2803993 1.9845297 -3.400217 0.84773225 5.5377803 13.523943 -4.4704304 1.8964984 4.531585 -4.2462654 1.6743671 -5.17999 -6.758889 -2.4299073 5.7505903 2.6579823 -2.0428164 -0.98016 -5.254268 3.4673328 -1.0160319 4.526644 2.7166104 8.041937 -4.976014 3.899895 -5.5172496 1.9462967 2.0719786 0.71474224 2.9917493	Propiconazole is the cyclic ketal obtained by formal condensation of 1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone with pentane-1,2-diol. A triazole fungicide, it is used commercially as a diastereoisomeric mixture on soft fruit (including apricots, peaches, nectarines, plums and prunes), nuts (including peanuts, pecans and almonds), mushrooms, and grasses grown for seeds. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of triazoles, a cyclic ketal, a dichlorobenzene, a conazole fungicide and a triazole fungicide.
22298938	6.182583 5.8613935 -3.0296514 -5.159462 -7.1005473 -5.974483 -4.7454348 -0.61643434 0.36579975 9.598485 8.714212 -9.686925 -0.9851603 12.585308 3.3939278 -0.7135608 11.968253 -3.5434194 -10.44852 4.3352637 -6.0742674 -10.939293 -9.17932 -3.1050603 -9.680984 2.099255 1.3596289 19.769165 -1.305704 -7.3586283 1.6264759 2.201918 -1.6087382 7.1962276 13.666162 2.0422282 -1.818042 4.550736 -4.4210625 1.1058915 -4.9404945 1.7564882 12.72656 -4.418279 -4.5412455 -2.332893 3.5226297 -0.625089 -2.499398 6.255816 7.612009 -4.377201 5.59575 2.7960885 3.713498 7.813301 0.6973525 6.8476624 -0.63950026 -2.7988863 7.487219 -10.1202545 -2.5011363 13.143652 -5.4185996 -0.23282266 4.5733314 3.0735552 4.0407643 -3.977537 -3.4572992 3.0264857 -10.2257805 -2.0036116 3.9267328 -5.233582 -2.849151 12.434534 5.686261 3.4762483 -5.1963224 -2.0601897 -2.7901907 9.491971 5.3867207 -7.435655 3.8783922 -5.5498486 14.868637 -4.754204 4.040456 -2.7275448 -2.1406572 2.422918 -2.0288248 6.424005 0.28960425 3.064363 -5.0957403 -2.582947 2.995933 -11.006253 -9.504471 -0.0066102818 4.0536027 5.9227824 -9.263775 -7.425103 -3.9367967 9.61527 -9.106424 4.469894 0.57600397 -1.3650445 6.13892 -7.2227564 -1.977909 0.33113647 7.891494 11.947256 4.451148 4.7654867 -1.3047891 -1.479152 8.110001 -13.917361 11.763239 7.247466 -5.659559 9.724943 4.7054887 1.9750009 -13.66132 3.1017945 11.199395 3.0970232 3.624405 5.500108 15.755005 9.527799 -9.693089 0.4494654 0.051120967 7.397015 2.07705 -12.039813 -8.172036 5.887802 -6.7822914 0.013493001 -7.4734473 -3.566277 -11.082976 5.8390436 7.326249 -3.3493328 6.651795 6.962259 10.502897 -4.9615755 -8.689853 3.0664654 -6.5552306 -7.018692 -12.716633 -1.9143028 9.397629 3.9600008 -5.8892765 -2.5468054 0.47444266 8.1368265 1.1186265 3.0733137 -5.196203 -4.813889 1.8776093 11.701632 -5.1397543 -0.3810668 -2.2757568 5.397414 -9.249522 0.12653238 6.9615808 2.0735202 -4.950042 1.7445607 3.0730822 4.0832295 8.517777 9.08577 7.704108 -8.742077 3.2163048 2.112392 10.149577 0.28238884 3.5805018 4.5091352 2.9945855 2.3542078 7.4119024 9.817864 3.1406143 4.4307556 6.272659 -2.2335067 2.9670663 6.2230196 -0.6413308 -0.91399133 -6.260486 -8.127268 4.4897304 2.2199407 1.1420373 -4.5328517 2.385559 2.5214093 5.65766 -3.5132055 -6.967125 1.8463538 -2.4580572 -6.7490907 -4.005149 3.0332742 -1.0271871 7.574397 0.37689626 0.078899875 3.0458803 -3.9330971 4.3209114 3.0450354 4.5829363 -0.69024754 -2.6718714 -11.515104 -7.000623 0.37774086 -5.208236 2.065538 -6.917949 0.048462257 -0.8744347 5.782488 -5.071871 -3.5810602 3.7751493 1.8311899 -2.061494 3.0274374 -0.45296514 7.8960752 6.5085454 -4.3046937 1.449537 1.3721497 -8.566867 -0.5839101 -6.312443 1.3039078 -5.5811677 -1.9679928 3.8383417 -0.09562892 7.4006143 -2.1665595 -1.8990679 -3.211532 -3.5109255 11.5509205 7.8199396 -0.25489157 -2.5589113 0.67248935 -1.6119311 -7.545255 -14.468258 -0.029116482 -0.5236511 -0.17121966 2.3027349 -7.8774643 -11.923954 -1.3441309 12.72504 5.704892 7.2430177 -1.4327924 14.641221 1.3464451 -5.625696 -15.95781 1.3036406 -2.671757 2.7353115 7.3272767	4beta-methylzymosterol-4alpha-carboxylic acid is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a carboxy group. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a zymosterol. It is a conjugate acid of a 4beta-methylzymosterol-4alpha-carboxylate.
12302757	6.0049562 5.7761664 -2.3372529 -4.402707 -5.7926407 -8.447967 -6.608609 -0.98230195 0.80290824 9.0809555 6.5359483 -9.675217 -1.7487975 12.165956 2.332783 1.3215344 7.592338 -4.4723606 -9.717802 7.1546974 -11.093061 -9.495386 -10.139484 -3.5732274 -11.06913 4.031133 1.6284293 17.451668 -1.6933595 -7.8239565 2.001584 1.8349122 -3.1782908 7.622632 13.460696 1.0923781 -3.0788527 4.4619784 -8.723143 1.901315 -5.503541 0.60116947 10.817484 -0.7641566 -2.747479 -4.0486603 4.2840543 -1.0765243 -2.0745955 7.8420477 6.968284 -3.7288814 6.2466664 -1.4339077 3.823949 6.2888856 3.757013 7.293425 -1.3559647 -1.222745 5.9000664 -10.693991 -1.5086753 12.844148 -4.2798967 -2.4567626 3.706186 5.1659307 1.3290132 -4.203333 -5.067835 5.317004 -7.477509 -1.4452093 3.576231 -6.063096 -3.5514843 9.997279 4.212995 5.530113 -4.150635 -0.97458065 -0.88241744 9.373316 4.2787538 -9.600731 6.4515314 -3.9280944 15.741652 -5.6341434 3.4519377 -3.57335 -3.0071132 2.2862833 -2.2043233 8.00172 -2.7255406 2.426928 -5.5113573 -0.27179456 1.3076257 -8.909996 -9.3237705 0.11581365 5.7868767 3.303973 -10.126667 -5.7249484 -6.707402 8.530612 -9.763006 0.2128483 2.5257492 0.033735186 6.452296 -6.6312737 -1.0140251 0.91653824 6.7260876 9.57627 4.8855433 4.621671 -4.3896837 -1.1290486 7.257497 -12.000904 11.454823 7.2821794 -6.665258 8.033652 7.1951404 1.5455384 -10.703669 1.5541323 8.517943 1.1832421 4.4070687 4.870844 10.912603 5.92297 -8.539736 1.062085 0.9003947 6.104853 1.320945 -8.077089 -5.860834 4.8748097 -5.5269437 1.0697571 -4.604309 -4.366483 -8.527318 4.4008484 5.581266 -3.7125165 5.6157336 5.7323155 7.340312 -3.671819 -6.9738297 2.1478493 -6.6674943 -6.7099476 -11.875358 -1.8795506 8.44954 1.4298034 -4.036061 -1.7710426 -2.0923283 6.6809063 0.46106872 2.3534353 -3.8233397 -4.002731 1.3359513 11.630489 -5.185961 -1.7365116 -2.366881 7.1057587 -7.6319427 0.28649047 7.3599696 0.96941423 -1.1790746 0.52693397 4.446447 6.251291 7.6982245 9.050082 5.3143806 -8.208595 3.3389494 1.8956743 7.157453 1.6321844 2.9512668 3.5840147 4.771072 1.1241082 8.25688 8.116939 5.6168756 5.547859 2.8007889 -1.0872786 2.3153858 5.204582 1.4756011 -3.5106812 -6.78988 -5.441314 0.39684018 4.9248586 1.1839079 -3.176386 -0.5432279 -0.6486286 4.7477427 -6.899743 -3.8218553 0.59303653 -1.2328062 -7.6144366 -5.400832 1.9367925 -2.090151 8.677981 -0.12739995 -0.46172664 4.3168645 -2.1983714 5.308319 1.9138093 4.9733305 1.0445741 -0.4601442 -9.037121 -7.178821 -0.9205711 -2.2838266 1.4592638 -3.6059349 1.3031554 -2.3302238 4.242033 -2.8799582 -5.7041764 4.371525 1.9563153 -1.7352079 5.237031 -0.43276525 7.3806596 6.5856338 -3.6676016 0.34441352 4.4634004 -6.0239096 2.4173973 -5.7466273 0.8886916 -4.7282667 -2.1968055 3.1768513 -2.6947486 6.410403 -2.2320142 -1.4232969 -3.421253 -6.427923 6.392396 9.974599 -1.5887024 -0.90566313 -2.0420237 -1.0868009 -7.557244 -10.452049 -2.0912879 0.711941 2.419763 3.702002 -7.8579965 -13.217583 -1.3414886 11.306132 4.5982304 3.5881376 -0.23081642 14.0168915 -3.676214 -5.70246 -13.757136 -0.33468592 -2.8634956 1.5788612 5.0817037	24-hydroxycholesterol is an oxysterol that is cholesterol which is substituted by a hydroxy group at position 24. It is a 24-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
86289499	8.754411 16.119396 7.1488266 -14.58236 0.6818265 -15.024899 -9.094012 10.11814 -13.012299 11.302165 22.68339 -14.811572 6.053172 -4.5395722 -1.9233366 -9.409125 1.0053079 13.676675 -22.060892 1.6258203 -11.194535 -7.072858 -1.2883894 -23.701958 -9.536496 13.561364 2.0465677 20.42513 -12.493369 -14.097876 0.27210853 -13.634176 -6.6296444 11.233623 22.083202 13.136032 -5.4324174 25.809574 -1.7274997 14.4517355 -3.7571352 -19.518875 -4.06755 -7.922841 -20.713745 3.6645772 -1.2952063 6.1920557 -5.740377 10.685289 21.912745 9.172395 14.897123 12.7038145 11.450865 -15.110605 1.5495951 -2.4514933 -3.245117 -7.509665 -1.2433352 -21.577654 1.5837109 26.357643 8.028739 3.6101727 3.6593297 -3.9816844 12.955958 -9.836747 3.259794 -1.1318145 -12.402412 8.546882 -5.920386 4.4468737 -8.444869 14.532808 5.4695935 7.3589244 -12.363409 -3.6317108 1.7711911 16.674206 4.6295557 -1.9146346 6.3216114 8.742621 23.62846 -13.675609 4.502269 10.484439 13.736738 -4.1563387 -5.574818 -0.6671514 6.2110677 -1.4497606 9.7734165 11.540255 12.547713 8.212337 -11.994717 -3.1756496 -20.456242 8.029307 3.111092 -1.6933906 7.843558 19.469078 -10.17728 4.173235 -20.797503 -4.485388 4.1957307 3.9828138 -9.840107 8.872457 16.057987 17.191525 29.149076 3.0813863 -8.975299 -1.367859 14.35341 -37.03317 21.117344 28.991411 -0.49849576 18.960825 24.035902 -14.029823 -11.35973 10.0529 18.485575 -5.3243923 9.925451 3.740028 28.857168 4.543273 -10.015645 -0.36024505 2.3560314 11.561826 24.95405 -32.986263 -6.2074227 25.799349 -17.717827 1.5893729 4.569656 1.662817 -20.001762 2.4542139 -7.1401277 7.2086663 10.321541 23.141863 32.023624 -4.540768 -24.52489 8.544003 -10.186281 -15.362414 18.356213 -2.3562112 12.792794 20.192825 -14.374168 15.972485 8.329984 19.101276 -2.1049037 2.6072316 -3.4544802 -0.9267493 30.761068 9.699903 -18.320194 -22.693363 3.767465 5.484919 -10.895812 1.8133514 14.550514 6.827104 -5.5720134 0.6370976 11.365318 16.915407 5.760807 29.895731 -1.3416163 -3.1756792 -1.845359 5.7039347 7.842574 12.33333 9.086898 4.4788556 -14.174305 -0.25112143 7.604113 7.4483976 6.706968 -11.114781 3.1610258 -2.7996578 3.943807 3.123322 -10.450419 -1.0817434 11.07901 -18.334307 2.0350764 -3.1424894 -7.8542395 -7.845225 20.976822 -6.3377047 -8.024727 16.652643 -13.524004 9.81203 -38.51631 5.582921 -13.943308 -1.6339005 -13.497664 14.00688 5.645533 8.197247 -9.365186 -13.06817 6.3581476 0.69157684 26.907501 -3.6504836 -12.651916 -3.598941 0.013361935 -3.209326 5.4956536 -7.9821925 6.1715727 5.952492 0.04584557 -0.6817771 -8.288376 21.428272 15.873229 0.9210907 -1.7313358 2.7058263 5.6265707 -6.709632 15.911439 -16.766037 -13.411599 -9.338839 8.328635 -11.496594 -1.2356529 -10.459333 12.71588 0.73643327 6.0146503 -10.045131 19.26651 -8.197429 -11.247662 -4.0944834 5.1060667 4.640809 4.7871633 26.925634 -4.6267576 -8.450521 14.745789 -8.266717 -9.593655 1.7412419 -11.705577 -1.8657534 19.786808 11.382522 4.3857756 -8.715053 13.922512 11.313767 19.279718 5.5569477 13.911124 -4.50805 10.597012 -10.990918 5.2627945 1.0078902 7.693118 9.851686	1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-) is a phosphatidylserine 38:4 that is the conjugate base of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine.
7364357	7.2146387 5.0134983 0.7165944 -6.415713 -6.4921784 -3.822232 -7.125135 0.9146759 -5.5200024 7.220498 14.537379 -6.3030987 5.9990005 7.541793 3.9074957 -5.819562 8.063483 -1.0532603 -8.299005 2.9628606 -1.4648619 -7.132047 -4.436147 -6.15067 -7.2338915 1.4116876 6.4744205 15.630384 -2.5888712 -8.665359 -1.4296548 0.3343677 -1.5778954 4.360801 11.699121 3.4827971 3.1208851 0.97815794 1.3290188 2.2586777 -0.032907143 0.66724175 5.4664483 -4.82439 -0.22264206 3.744795 0.42687774 -3.3534317 -1.0474758 -1.7869226 8.05972 -1.4429836 -0.18174541 3.3827083 0.17094074 2.9568467 -2.0259867 2.6888742 0.0856711 -1.7293859 4.7712803 -0.8503503 -2.9255552 6.9137254 -2.4361498 2.4805014 2.4451683 2.9362185 4.055124 -6.9998245 5.4146175 0.48116934 -9.903057 -3.4570365 -2.5995984 -3.300452 -6.7517886 7.805562 5.8256216 5.1558537 -4.01481 -2.4439394 -1.3793707 8.0313 1.6202116 -2.548219 -6.010374 -4.8386116 7.9580626 -3.040488 0.48613614 -0.47350627 2.8669996 3.2959757 -2.0013824 3.3031652 0.9802803 -0.36004654 -4.6222324 0.20570445 4.6517496 -8.932942 -4.7798405 -1.0123442 -1.2169781 4.37229 -3.1319642 -4.880402 1.5586008 3.2408412 -2.9859211 3.3069732 -7.7246165 -6.707804 3.1329238 -4.59101 -2.6557364 3.6160765 4.1433635 9.361786 5.4320183 -1.1085181 6.058353 -1.1078911 5.634139 -11.106753 8.095565 3.6712914 -1.7147737 5.9513516 1.3105992 -1.3088849 -10.6071005 3.2954285 5.8603683 0.7562261 0.6273318 -1.190507 11.824948 8.713602 -1.0587783 0.5304169 -0.0892186 5.231112 3.754951 -14.276533 -6.5006976 5.4742527 -1.6601417 -3.5011048 -6.6134276 -1.0356213 -7.979445 3.233175 5.5014467 -5.1105604 -1.382964 5.0787396 7.728126 -5.596618 -5.899593 5.94954 -0.49171895 -4.8345284 0.4244657 0.269714 2.8775852 8.762634 -5.0098844 -0.8115418 -0.2028012 9.0081005 -0.96290076 4.7398143 -4.0125265 -0.5640152 2.9414692 5.181775 -0.9432814 -0.42649677 2.2763681 -0.45731246 -8.648956 -1.0737193 0.16830744 -1.1979651 -8.990803 2.9492998 -2.8010795 0.6880902 5.6567564 6.828038 5.2025924 -3.6148553 4.1117363 3.3656032 8.82113 -4.6790495 3.9321864 3.063138 3.297327 2.4249244 1.529298 5.1519823 -2.1973379 -0.98488617 4.8995633 -4.257682 5.034912 -0.48777992 -1.4366555 2.7251604 3.169264 -2.4695477 6.274796 -2.9589496 1.1460203 -5.2511687 1.0163386 2.857699 4.025695 3.3098633 -7.2906456 0.58509415 -4.3920817 1.9375035 0.9420996 1.0518495 0.43299142 3.5797129 -0.15504229 4.180358 0.9025656 -5.106319 1.6151761 -2.7109182 -1.3733006 -5.187795 -3.7528172 -8.072701 -2.6323304 0.37850824 -3.224829 -1.8900449 -2.7765524 2.8812435 -0.9874262 4.045511 -4.3205843 1.8199421 2.1782193 2.8125463 0.48624045 0.4823103 -0.44157183 -0.55583787 5.4767804 -0.6922262 -0.0739737 -5.3329525 -2.1457326 -3.248938 -6.3516054 -0.5573095 -5.596961 4.1327085 4.984825 1.6498411 4.588214 -1.5408869 -1.8567474 -2.8009915 2.3503969 7.4044933 -2.741801 0.79981345 0.3781905 5.514099 0.04103662 -2.7201002 -10.862053 6.2191057 -2.9591098 -0.064582124 0.7847116 0.053413272 -2.4567952 0.77818877 4.4045167 6.008083 4.892771 2.6870995 2.7550795 1.8506743 -3.316457 -6.1217637 0.040655993 1.950994 2.1714046 3.6088243	9-cis-retinoate is a retinoate that is the conjugate base of 9-cis-retinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antineoplastic agent, a keratolytic drug, a retinoid X receptor agonist and a metabolite. It is a conjugate base of a 9-cis-retinoic acid.
51351750	-5.205241 40.744427 19.128876 -11.237577 1.9375358 -95.288055 7.761576 6.8632154 52.838764 26.352776 5.6075025 -30.238792 -38.72956 36.984478 27.540089 -22.921213 26.037106 -35.52255 -121.6076 47.79563 -29.949482 -71.8229 -56.500813 -33.143307 -50.96144 11.15833 12.365257 45.84552 -0.19548148 -33.255978 6.933132 -7.991197 14.5901985 43.274776 90.95837 4.387567 -21.343592 53.26614 7.642287 -0.7070738 -47.73535 13.062162 -11.014054 -4.724903 -24.575293 5.3945665 -2.465387 31.969872 -5.4765234 96.59331 43.823673 -18.827475 53.51787 14.282391 76.65306 -4.7466617 -20.049385 36.920162 -21.872097 -18.032326 23.068928 -42.03543 5.291462 38.859818 -28.20923 2.5716913 22.202059 12.949067 6.1296835 -36.09733 7.764198 26.671343 -56.318974 25.8602 -1.5311236 -26.086401 -84.19812 56.9696 -2.2070804 7.455202 -45.986732 -32.64194 -25.68539 14.96881 24.468674 -8.979864 47.19126 12.953222 45.057983 -19.95582 -6.3464565 1.2180468 8.321803 11.75041 -10.234598 -23.382715 46.89569 12.852367 7.769493 -15.701017 48.57044 0.8168206 -68.92539 -6.652672 32.40307 23.863602 -2.9381251 3.3146954 15.515235 29.735601 -38.94046 29.003006 6.567561 -10.753344 66.347 -43.16533 -25.884113 22.93449 55.015064 47.749454 56.929214 17.482416 -51.81519 -10.075749 29.598015 -108.92212 83.550934 48.231804 -56.77149 46.489555 8.707747 13.344449 -63.531097 78.801956 106.93644 19.779676 28.143383 -10.103442 86.70865 69.13864 -45.273544 -0.089012936 14.468271 26.773567 109.07111 -58.018547 -36.17105 80.76933 -72.28144 13.99127 38.987972 19.605778 -60.208637 21.164822 2.4996946 28.987906 88.3642 61.783463 104.29771 -24.580006 -94.96989 10.063756 -44.539677 -12.669079 31.511202 -14.621245 130.5118 43.39776 -57.271084 2.7831435 42.609936 63.801556 35.56403 -11.118687 -21.436934 -1.9339719 72.98289 63.904648 -16.523098 -16.708233 -48.872402 13.478293 -52.010628 -1.3915393 14.755291 -12.724199 12.401852 -36.707405 16.1271 -2.3899903 30.028118 41.921265 13.518523 26.12282 2.4175 35.04825 14.198349 4.2593617 8.61686 15.413088 -1.0612419 -6.9590054 31.987326 68.830605 26.793297 -6.594692 -11.431589 -0.72338146 2.4183097 42.014656 2.4697776 -11.258595 -37.915314 -28.454222 -23.550837 34.85295 -7.0711136 2.3116312 34.852924 -30.14015 -14.18953 0.9524336 -8.677781 46.378025 -32.43716 -40.81924 -49.333626 14.176447 21.252645 24.239666 2.409992 16.39683 9.493939 -0.37268108 -5.5479574 6.0869336 60.131832 -10.737425 -66.96508 -35.749 -15.448487 -3.7041771 -0.32382056 -16.623636 40.577835 15.522098 5.230704 -33.6096 -13.560744 -0.94494295 17.974125 14.027937 -25.314281 25.990158 32.934093 37.916286 3.6462464 -75.29286 -34.237453 14.348446 -33.77117 -37.872856 9.378094 -6.6408234 15.719699 -14.408687 35.828613 26.398766 47.73572 -12.869983 -0.9455602 2.4700556 11.223794 2.4242513 74.36953 73.648575 -5.8896427 -34.517124 37.71074 29.067392 -2.0117843 -8.933647 -2.3569355 -2.494904 53.206924 -42.447502 -27.676592 -24.078012 63.797054 21.487822 29.756481 -19.573248 83.48136 -6.5452642 22.874098 -71.34401 -12.133111 -10.965662 39.989933 22.03194	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
161355	-3.081878 4.84264 1.702327 -1.0952361 1.2040339 -12.544349 -3.4343505 -0.749176 3.2209158 1.8303739 1.7731384 -4.9836655 -3.0046496 6.367714 2.474465 -1.1132436 3.3615606 -2.290963 -16.539286 7.156886 -3.030968 -6.407552 -3.8856304 -6.20928 -3.7529857 0.25391093 -0.036310945 6.0690084 0.022882476 -4.278202 1.2631618 -2.0253386 2.442047 5.1847854 8.868732 0.39890894 -0.9900727 4.895933 1.3670452 -1.6291027 -6.1680665 1.8704197 -0.5324824 -1.4230446 -2.949866 -2.1065874 3.1081007 1.845524 -0.77878284 10.135584 7.4230466 0.48152262 4.262904 0.44480798 3.2351184 -0.44641605 -2.8367383 1.948862 -2.121811 -1.656992 -2.021594 -4.000291 0.47156227 3.795786 -2.249045 1.2036424 1.627369 0.7720672 -1.7642626 -1.4257033 0.9493031 5.2296286 -3.945607 2.8033893 -3.5443728 -2.7056017 -9.182184 7.8220577 1.5437112 4.789534 -2.4537802 -4.3369207 -2.4782417 2.5990036 0.338081 -2.9442885 5.6037154 0.61092365 7.6494737 -1.4312773 -1.2574148 -6.512514 -1.3169295 1.9730844 0.45542893 -2.304352 3.7209544 1.299824 -3.9528956 -0.4729423 5.4642735 -0.5747286 -7.5753813 -1.6478295 4.7880955 3.4817922 -0.16505669 0.6821892 0.5365913 2.08038 -4.279759 -0.6636212 0.82547855 -2.8054268 9.335267 -5.8234053 -0.3176514 2.938888 4.538315 5.238337 4.9171057 -0.34612638 -7.556604 -2.5745118 5.3759665 -10.819956 8.839751 7.0074525 -5.9982634 3.395402 1.330848 1.37051 -7.847413 6.3810606 11.973499 2.8630767 0.42450228 -3.9211051 6.936859 6.192704 -4.496612 0.77899694 4.4105854 3.0816061 15.28618 -6.302088 -5.1728053 7.9462485 -9.251426 1.3152422 7.982211 -1.2531786 -8.046975 3.6460843 0.070832744 4.543952 7.870195 4.780489 6.6890907 -4.434987 -7.1120677 -0.07355605 -2.9077706 -1.6575357 4.0210357 -2.7228632 18.463064 5.1600175 -3.7825465 -2.648479 1.4614891 4.8619275 7.180711 -3.1003664 0.7989067 -1.884166 8.795383 2.6552942 -5.3013706 -1.0738091 -1.4522462 0.44054466 -5.846462 -1.1092266 2.6515625 -0.6798955 -1.7239797 -3.7263284 1.5888826 0.33265758 7.645977 1.5252502 -0.4134851 0.8896886 -2.8154345 2.2578459 3.043664 1.3408624 2.0576086 -0.036600336 1.6459403 -3.4275408 4.075882 6.0397243 4.033376 -1.6045952 -1.9733508 -0.9303419 3.3388376 3.471004 0.69252515 2.1102638 -3.937173 -1.2203221 -0.37420973 5.325124 -3.13283 4.13587 3.546537 -4.104594 0.42037076 -4.4741077 -2.7278917 1.8027877 -5.250721 -2.6552727 -2.5738168 -0.079304986 1.5986708 2.811288 1.8858739 7.063258 1.2259631 1.1375132 -3.223638 0.35217196 3.15382 1.1770325 -6.5446873 -3.5662317 -0.54663604 -4.0659733 -1.4530602 -1.2920842 4.284945 0.50644284 0.86999935 -3.9808788 -4.3520374 0.8979249 1.5196297 4.8040767 0.012470782 2.7802284 1.7575526 4.122395 1.8666407 -9.66757 -2.217188 -0.1098751 -4.7034307 -3.1056604 -0.56534064 -0.2693818 -0.68526345 -3.4152172 4.2711854 2.9031718 4.654402 -0.3055091 1.5975534 -1.1720965 -0.3745839 6.02472 12.974817 5.644404 1.595902 0.83952755 2.633589 2.1997275 -3.566905 -6.6644626 -4.0128436 2.9549704 6.2755327 -3.5595057 -1.7109699 -3.3399289 7.2872996 2.5296981 3.2678936 -0.40338182 10.98138 -2.610549 2.3757353 -9.246864 -0.41957062 -1.0094783 5.59949 3.6359174	(S)-4-hydroxymandelonitrile beta-D-glucoside is a beta-D-glucoside consisting of (S)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. It is a beta-D-glucoside, a nitrile, a cyanogenic glycoside and a monosaccharide derivative. It derives from a (S)-prunasin.
90659824	4.483078 11.903152 6.311198 -15.720668 5.160298 -17.92432 -5.702309 10.987757 -7.3203034 7.9013395 11.529377 -18.121183 -1.489305 -3.7055058 -1.0361683 -8.83671 -1.5427837 8.484808 -28.741022 2.6971445 -13.641768 -13.643636 -3.7560878 -28.764748 -9.40006 17.969942 2.8930337 18.057667 -11.23259 -12.6720705 4.080685 -10.766588 -0.594325 15.25159 21.155357 12.509317 -12.56794 31.65842 -4.4320354 14.720581 -9.164607 -19.20702 -2.042038 -2.7421243 -20.824787 -0.3442738 -6.154294 9.739486 -2.0800862 22.156607 16.85557 7.705239 16.023867 10.659749 15.836092 -14.646887 2.1735425 2.284996 0.9946464 -7.7857413 -2.6271367 -25.439632 3.4268968 26.991074 11.111528 0.5091549 -0.17728561 -1.4857826 5.082455 -8.705156 -0.34034988 -2.5011182 -12.072599 13.897963 -4.293397 -0.6714654 -8.220644 16.115862 1.2310412 3.8800678 -17.900946 -6.430911 0.11253205 16.194908 6.382796 -1.7410908 10.670428 6.766781 27.549706 -13.911383 5.7191277 12.619804 11.4436655 -2.5514898 1.905971 -3.9167714 5.406605 1.905609 10.119354 15.521747 14.982645 10.044267 -15.160532 -1.3160131 -12.728367 12.476045 2.9797878 6.039423 8.546247 19.662233 -13.115564 13.801945 -14.265207 -5.170629 9.114328 -6.474452 -7.078616 10.678183 16.908337 23.075844 28.21124 9.661864 -18.925552 -1.8232841 11.36055 -38.088066 20.093193 25.304455 -3.1077087 15.83203 22.991774 -12.662041 -11.398059 14.038309 22.366905 -4.9812503 11.770462 3.7791376 32.253933 2.8395352 -16.748676 2.9818456 4.559965 11.872144 31.34823 -33.34152 -14.245564 28.496885 -22.42605 3.037546 10.982203 0.4949178 -16.458982 8.323623 -12.207768 10.002858 17.885042 25.162907 37.395016 -3.345088 -26.537094 5.727671 -14.403894 -16.131212 19.182873 2.9971995 23.000336 21.345535 -12.067204 15.074223 10.532368 23.231256 -0.6425492 -0.6686755 -6.863061 -0.78339505 33.301857 15.313441 -27.597845 -28.439966 -2.3508575 4.50476 -14.224202 3.536753 15.949411 8.620742 -2.152659 -3.4652047 12.597615 18.67484 7.914831 27.784363 -6.0546336 0.4151981 -0.4528198 6.69903 1.9267683 14.884429 12.666804 3.5452938 -12.211686 -2.3195221 9.113145 11.52732 6.109676 -17.318209 -0.22286522 0.26607126 0.36540717 3.2447622 -7.3429503 -2.906588 8.332908 -20.992996 -2.0171893 2.1317914 -15.149092 -3.437808 19.318075 -11.103491 -7.9313107 11.723026 -9.8251505 12.818299 -37.956566 0.99952006 -15.1687 0.7111295 -11.849366 18.444494 -0.52787584 4.0501084 -10.197706 -8.189568 0.8647113 -0.09184521 26.957018 1.3535938 -15.02087 -0.35444427 -3.7469623 -9.037434 7.0457582 -6.7691326 11.761313 10.0380945 4.749865 -9.375948 -9.234789 16.392057 13.40161 -0.48899978 -4.4364476 7.8519387 6.633802 -3.9632852 13.024791 -20.693644 -17.980856 -7.6575994 0.91908425 -13.949573 -0.6738821 -9.294195 12.509252 -2.655719 5.96318 -11.638703 20.039463 -7.6971 -11.156937 -7.908014 1.5163736 4.8564873 7.3914585 30.018227 -8.881307 -10.272528 18.78357 -6.158328 -9.933959 -2.8333337 -5.3114505 -3.8930306 23.214348 6.131588 -0.08620967 -2.619181 18.647305 14.253182 18.39591 3.1703634 19.69669 -1.1737946 9.242123 -19.391932 10.581601 -2.0850084 12.126923 11.24445	Beta-D-galactosyl-N-(hexacosanoyl)sphingosine is a N-acyl-beta-D-galactosylsphingosine in which the acyl group specified is hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid.
86289577	1.0940007 2.0646827 0.79706204 -4.7382216 -0.7354025 -3.6258962 -1.1634736 3.4181309 -2.7414389 1.7743211 2.4726975 -5.380488 -0.0651924 -1.5452485 -1.8419639 -2.8957183 -1.4522631 1.4612148 -5.08078 0.08916891 -4.6039305 -3.5661387 -1.4112196 -7.464336 -1.6428974 4.337218 1.2108628 5.0386047 -2.9404929 -3.820877 -0.32739484 -4.004747 -0.5532776 4.0825963 4.0102196 3.443816 -2.7769163 7.43619 -1.99291 5.503514 -2.0107641 -4.8664284 -0.073566645 -1.2250453 -5.8513136 0.25411254 -1.2242142 1.562006 -0.78056437 3.8623786 4.6025233 1.7017807 3.506141 3.785571 2.9379644 -2.8313124 2.304626 -1.0249333 0.20983687 -1.7819909 -0.8428909 -6.321316 1.1582774 6.508222 2.4381766 0.23169962 1.0940696 -0.52496743 1.6226394 -1.3689158 0.658366 0.98385316 -3.5677202 2.07553 -2.6827734 -0.5554543 -1.0676236 2.5184464 0.581377 1.6465336 -4.0095162 -2.1688259 -0.31125838 3.1775813 1.6758447 -1.4485068 1.5765058 2.8657603 5.8956776 -2.3148525 -0.019711316 3.28318 2.0994864 -0.29947087 -0.25165123 0.7700414 0.56045306 0.08195109 1.3920637 3.5905447 3.319962 1.4403212 -3.2321723 -1.7432172 -4.6932974 2.2047565 -0.3641589 0.87550735 1.5827628 4.347123 -2.88915 1.663434 -4.872788 -0.4006264 0.8774534 -0.81296223 0.042060137 1.6647465 2.896667 5.2037697 6.0766606 1.7928625 -4.208759 -0.27611434 0.6717782 -6.8491983 4.001224 6.190607 -0.17147079 2.0270061 6.8057766 -3.8068593 -2.866623 1.5213704 3.3641522 -1.3499916 1.9478436 1.3275505 8.812072 -1.0317509 -3.753717 0.5299385 -0.33357725 4.071604 6.1036105 -8.671689 -2.284387 5.1879396 -3.6137173 1.0516856 1.2429415 -0.5518871 -5.322289 1.6917379 -2.0038793 1.3387002 4.0073886 5.469934 6.9981356 -0.29625773 -6.0735483 1.8202711 -2.3532305 -5.0618615 3.4089408 -0.8679521 3.4116695 4.61798 -2.4384584 3.8428724 1.132949 4.8730106 -0.5739128 0.4659618 -1.4577329 -1.2353065 7.070082 3.6268685 -6.04724 -8.145901 1.9640965 0.3322391 -3.239948 1.3926921 3.97058 2.2403364 -2.1300848 1.4897603 2.9725246 6.032552 2.6527898 7.700679 -1.8004777 -0.7830988 -1.5707531 0.7794528 1.1113366 4.1789665 2.4667919 0.011664197 -4.436369 -0.035534177 2.3694446 3.3519194 0.6187797 -4.4466133 1.0414307 0.48085856 1.0010767 0.916116 -1.4474518 -0.7684922 1.5223558 -4.446434 0.7550862 -1.0198717 -4.7184563 -1.172566 4.4807763 -1.3999076 -1.539037 2.5970755 -2.8851721 3.1147118 -10.162923 0.5358791 -1.7663027 1.0672795 -4.43866 3.9456701 -0.04109847 1.5095724 -3.786087 -2.8132746 1.892189 -0.41533175 6.177102 -0.2655455 -1.7108783 0.4618861 -0.2509067 -0.872401 1.3368607 -1.6031545 3.2130644 0.94077456 0.5541102 -0.5959021 -2.6882868 2.7665496 4.383679 -0.109790534 -1.1137366 2.2053726 0.04998587 -1.4396043 4.1989317 -3.6988173 -2.9838133 -1.9975747 1.5720658 -3.5706983 0.18316878 -1.727896 2.4637039 1.3602862 0.9533943 -3.5125642 4.459581 -2.4240093 -2.6986794 -1.6893013 1.8434548 2.5065932 2.0631623 5.156832 -0.67579603 -1.9676347 1.8719488 -2.8257947 -3.9366353 -0.28372383 -1.5367279 -1.5322165 5.3726463 1.4118683 0.024007574 -0.025184747 3.7844968 2.3656979 6.2431536 1.9219236 3.9306488 -1.5690129 0.40961727 -5.561294 2.1107843 0.056073382 3.4362447 3.10538	(R)-11-hydroxylaurate(1-) is an 11-hydroxylaurate obtained by deprotonation of the carboxy group of (11R)-hydroxylauric acid; major species at pH 7.3. It is a conjugate base of an (11R)-11-hydroxylauric acid.
86289068	-1.058535 1.886873 -3.7951322 1.1752373 1.7965295 0.47666353 5.0254054 5.061524 -8.563447 10.453479 9.894503 -6.546421 3.2988286 -3.0440037 5.8014793 -5.6796513 -1.353025 -3.4536157 -8.395072 8.730044 -4.9734845 -1.704333 -7.418784 -2.5426776 -0.77802396 4.5984993 0.7502557 -1.555225 2.9030416 -14.433661 2.9438107 1.9672675 -8.820209 11.752854 8.683943 0.58472687 -3.3921773 11.161505 1.4256722 -1.0521303 -1.2444091 1.1659454 -3.6920702 -1.5056353 -1.6774992 4.060063 0.7977278 -4.247649 -4.447267 2.4564939 8.13217 -7.17787 5.594703 2.6162968 6.5449896 -0.6662334 2.2072592 -0.30565628 -3.5135214 -0.13244951 -0.065662295 1.9215932 5.8838563 11.270629 -5.825358 4.1242447 -0.9666251 -3.2419972 -2.2302768 -2.1770365 -2.9551435 -1.835456 -14.183124 2.442332 -2.3180757 -0.79476964 -1.8635769 -5.381248 8.02655 3.1132443 0.2960253 1.7226136 -3.5420294 7.0486326 4.0991683 0.3133737 7.0301514 3.1143563 -0.48298925 1.328428 0.7987824 6.6449127 -3.308288 2.681572 -4.158557 0.60534 1.782696 -4.1428213 10.125172 -1.1907408 0.56037587 -1.333555 0.7809077 4.4053264 -3.1158552 2.453335 2.1802511 -3.1820285 -4.3760257 8.050662 -9.731572 0.65618837 -10.991153 -5.0872316 -3.194137 2.3792858 2.2600682 7.5221553 -7.3514824 4.925713 7.3510985 -2.3488934 1.0557703 0.5136957 5.558931 -8.594585 11.294019 2.0360658 2.1238158 10.51182 12.04541 -5.9907413 -11.279701 10.700385 0.77476346 -4.477807 3.7805939 -3.1377747 4.8451233 -0.44069025 -6.175759 0.8863677 1.0114424 -2.0358677 1.4074756 0.79043925 1.6556532 3.3461843 -4.678063 2.1668108 -0.7275432 -3.0205746 -7.6689987 3.374923 -0.3472844 -10.360077 1.40064 -2.8575516 6.657654 -5.2348843 -3.128381 -2.9697487 -12.872259 5.0201573 4.6349745 -1.3958873 7.099893 13.410243 -5.369365 2.40731 4.2706413 1.4869907 2.6401365 6.356821 2.6455 -4.3355107 8.580165 5.6335025 -6.970969 -0.25177246 1.4583447 1.7266507 1.2039093 3.4757826 1.8541389 -3.9661515 -6.2238765 5.5489535 -2.4148993 -3.254268 5.9830785 2.8152506 -1.1995431 1.2851928 1.9537508 -1.2311392 4.320109 1.6507941 1.6881132 6.131898 3.3425689 -4.74208 4.289751 1.4176701 0.626495 -4.580165 2.7722037 2.3497975 -1.4565898 3.5721507 -3.4172745 7.655437 12.23129 2.122653 9.145301 5.0293126 -2.6085281 6.787381 -1.3018026 -0.32562613 -2.6971233 -4.386794 -2.4975207 1.5859025 -7.369349 -0.76012295 2.446636 -0.5264603 -0.025185406 0.16890517 3.668104 4.6877 -6.319377 -1.5150831 1.6329684 7.1948476 -3.8279612 -5.2865124 -2.4141717 -1.0654608 5.7219353 2.8595033 3.497776 -4.4636154 -8.741496 -0.5646962 2.5652673 -0.7031329 -5.516692 3.0262089 4.528923 -0.6168206 6.453761 8.034391 0.6665367 1.5787714 3.6715286 -5.605156 0.70366997 -0.78423715 3.0948207 0.26818717 -3.7783978 -4.0150824 -1.0022147 3.6832678 6.0334826 1.8883103 8.451411 6.358815 -2.2685564 -2.835568 7.005051 2.5460708 3.5094337 -9.854727 0.2653681 3.519227 4.6330304 -6.191083 -4.314164 -4.6637254 -4.8027267 1.2532582 3.6438577 -0.13083398 8.017994 -1.3403172 0.98356855 3.65152 3.80692 -5.52381 2.265319 -4.272894 -1.1281273 -8.831927 1.4904089 8.318703 9.304327 -1.6636665	Ferbam is a dithiocarbamate salt that is the iron(III) salt of dimethyldithiocarbamic acid. Formerly used as a fungicide. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and an iron coordination entity. It contains an iron(3+) and a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.
7010718	-0.5835884 3.463342 -0.91136414 -4.8723826 -0.14097846 -6.727905 -0.7354154 3.137792 -2.7866907 0.40678883 2.6581826 -6.872281 -0.5626776 -2.4213386 -2.7988472 -2.1033714 -2.1018145 -0.6101612 -7.5287905 2.9176538 -5.7878623 -4.914811 -2.5085626 -5.7478547 -2.6013107 2.6413174 1.5822392 2.1926243 -2.7367268 -4.313562 1.5781622 -2.3691971 0.8579797 5.172195 3.257825 4.056082 -2.8570497 4.0078607 -0.30344445 6.4045625 -1.6862746 -1.1949158 -2.630814 -0.7842727 -6.765645 0.39996463 -0.72851187 2.7218719 -2.1445215 4.902836 3.489379 2.0460505 0.07635848 3.2498288 3.023395 -0.8213702 4.0211263 1.2087955 0.14589015 -3.6565127 -1.6146017 -4.500592 6.087313 5.4160004 -3.2538848 2.9223573 3.9231749 2.6496224 -1.0239019 1.4915496 0.6668125 4.09324 -5.325577 -0.17213096 -2.8152401 -0.18237287 -3.010179 1.334196 1.1421572 5.4144697 -6.3976355 -2.389403 -1.4762696 5.1895285 3.515344 -3.2501128 0.8542211 3.543747 6.3749266 -0.49682328 -1.2681568 0.12401304 -1.2348534 2.8124456 -1.2100394 1.8941481 0.35683948 -0.3175934 -1.8906076 3.1158042 3.1131637 2.1444752 -2.5827622 -2.5672927 -0.2842808 -2.2647707 -2.0435889 1.428278 -0.53505045 3.6072688 -3.4872868 -2.9634442 -5.0549474 0.48911154 1.8703806 -2.1172502 0.9236051 3.8290195 2.855086 4.9228287 2.2300951 1.0139582 -5.6610975 -0.07902047 1.7714003 -5.146592 7.047084 7.253909 -1.3712727 1.0214498 7.56306 0.19913773 -3.5888648 4.0589013 5.6543403 -1.887157 -1.4648513 0.70947677 9.90672 -0.5256685 -1.745365 -1.1638441 0.9621191 4.413936 7.0255904 -8.400365 -3.2081265 5.4248624 -4.92333 0.28340492 2.0385132 -0.21615162 -4.212687 2.915285 -0.78248495 1.4124497 6.2514367 4.051299 5.383182 -2.2539155 -5.188878 0.20943224 -2.7742372 -4.5280123 2.0757117 -4.051258 8.318658 3.1666472 -2.1092422 0.9435422 -1.1784035 4.702735 1.5214523 -0.07771976 -1.3695638 -2.3082922 9.59188 6.355097 -8.018098 -9.618128 2.9946709 -1.506736 -4.4943423 1.3115813 5.7853856 3.5915554 -0.98579955 -0.13677889 3.9565043 4.2613983 5.136646 5.516196 1.2595934 -4.0871673 -1.4011848 1.3190368 1.7651805 3.2114499 1.8523251 -1.6274221 -3.7662923 -1.4225613 1.9963087 2.7617085 0.36340737 -1.9682137 3.0338397 1.6379368 2.7767017 2.153394 1.7847831 0.17209579 0.5256676 -0.75843376 1.3696967 2.8935866 -4.8436456 -0.4167037 3.535849 -0.10026498 -0.8767165 1.9134388 -2.5245314 3.171775 -8.686703 -0.32600257 -4.026614 1.435255 -5.206155 4.4550257 -0.15374407 3.3476753 -5.4980145 -2.0583055 2.5162177 1.685007 4.000921 -0.09974482 -1.2146049 -0.32333875 0.45376965 0.5329529 0.71290684 0.11050713 2.7176535 -2.2219515 -1.025667 -1.6824845 -3.258288 1.8355579 5.526624 1.3153392 -1.1885923 3.4057455 -1.657525 -0.07354981 4.406474 -4.384286 1.0542307 0.52924573 0.7262712 -4.420645 -0.9955616 0.09151736 2.8718853 0.7315224 3.9830043 1.4736664 5.1620784 -2.9901497 -1.9627068 0.012939863 1.1166959 1.434406 5.190637 1.1507634 -1.1858597 -1.126705 -0.8868915 -1.1972294 -3.398194 -1.0225052 0.13193898 1.3860788 6.1938486 -1.3469975 0.2629632 1.950045 3.003845 -0.73521936 7.610176 -1.8247235 4.570654 -3.5598812 -1.587184 -6.920449 0.20714991 0.26850516 2.8014982 2.7552116	Lys-Thr is a dipeptide formed from L-lysine and L-threonine residues. It has a role as a metabolite. It derives from a L-lysine and a L-threonine.
3080590	-1.548224 3.929469 -2.7592676 -0.0428572 -0.52233493 -3.495787 -2.7704637 1.042744 -1.7135078 0.8878568 1.0250938 -3.613479 0.42776155 2.398551 0.75239146 -0.44159684 1.6120231 1.6262715 -4.172885 1.8000981 -1.9668994 -1.0854597 0.32712096 -4.439559 -0.21200156 0.4899647 -0.17190284 3.7703803 -1.7394525 -3.2263365 -1.7580736 -1.9758562 2.2135139 3.484896 0.15493764 3.2395446 -0.07051475 1.9485403 -0.54436475 2.2083614 -1.8958787 1.4203036 1.1058477 -2.450985 -2.4015384 -2.19938 2.1126096 0.09429562 -0.27239156 1.4695959 3.16295 0.2951401 1.9268404 2.585959 -1.1755317 -0.48006088 -0.78095186 -2.3231893 -1.8141109 -0.38529897 -0.3294444 0.06612571 -0.77804536 2.2510676 -1.3268129 0.042371362 0.5207904 3.1452603 -0.13369071 0.16445799 0.1979312 2.9336643 -1.7588956 -0.5881627 0.7498234 -2.879137 -3.3635325 4.3513703 3.7136793 4.9792213 2.2530906 -3.6668162 0.9726517 2.9202292 -0.6025735 -1.4849944 0.22606835 -0.8491826 3.8424 -1.9486063 -0.9390538 -2.1008058 0.35687354 1.5698032 -1.0849832 1.6547023 -0.35687166 -0.1953477 -3.3952084 -1.3578397 -1.6761811 -2.7652957 -4.461761 -1.7985413 3.2198615 0.07916165 -0.08013037 -3.1808388 0.2910951 2.6545908 -0.9874625 -3.2740874 -3.9921603 -1.9383748 3.1352324 -1.5897561 2.6116307 0.32667598 0.33566427 3.322739 1.2520788 -0.625321 -5.039274 -1.9638048 5.210564 -4.6992536 4.657225 2.3508453 0.65368366 1.7838507 3.3074985 -1.4688131 -3.8012393 1.4182266 4.6468735 2.1061592 -0.012231529 -1.5380896 2.499914 3.8483286 -1.3964758 -1.4286094 -0.24746074 3.1189425 6.252236 -2.6701937 -1.836067 2.3694496 -2.7213128 1.1347266 4.3761425 -2.0451987 -8.555111 0.23680991 -0.70086604 -0.33502713 4.5256624 0.66476583 2.251577 -4.7202544 -2.5117416 0.6646916 -4.077858 -1.3565363 2.1436892 -1.8292915 6.928387 3.063201 -3.836402 -2.6922219 -1.2475146 0.113477215 4.353282 -0.75541 1.5944514 -2.0764277 2.7857685 2.5343373 -2.4269636 1.1213753 2.9007072 -1.282631 -4.049573 -1.7466781 3.1148398 -1.3036767 -4.445548 2.5694087 0.56950754 0.35508806 5.077366 0.84122896 0.65610373 -1.5771655 -3.5492303 0.49631554 3.9794974 0.42602327 0.07962304 -0.41597015 -1.4598732 -5.037217 1.2962898 3.8976607 0.20713691 0.48007286 1.2947261 -1.9029065 2.9607484 1.8766974 0.9051138 4.125056 2.1027231 -1.1247715 4.670081 -0.23749301 -2.2610834 -0.59954387 0.05758781 -1.9524481 2.421458 -4.686082 -3.4767501 -0.6630718 -5.9547906 -1.5354583 2.7191732 -0.7936299 -0.7169272 -1.9987987 1.8427861 4.486691 0.7254048 -1.3209338 -1.3600085 0.23978601 1.0911158 0.08410612 -0.25697997 -1.0226022 0.39776433 -3.1751535 -3.1340106 1.4348081 -0.92896074 -3.551682 2.0872328 0.6713604 -2.291562 0.82863295 4.761095 3.6870906 -1.329168 -0.5263703 -2.0235 0.7578502 3.8332424 -3.2739086 -0.473794 -3.7384927 -0.3971799 -3.2704048 -4.0713186 1.2957413 -4.3462653 -0.9182512 -0.30887476 -0.30857095 1.4616942 1.37937 0.8372966 -1.0109944 1.2112247 5.051853 4.085259 -1.8764446 1.1312556 2.2482958 -1.3306689 -2.154997 -5.6004043 -3.6525023 -1.5363135 2.7292888 3.2009983 -2.3047304 1.102259 0.36614466 4.154882 -1.157686 1.407068 -0.67179245 5.2769012 -1.3712924 1.3846815 -2.482236 2.5760112 -1.5220233 0.83218026 3.4847674	2-oxindole-3-acetic acid is a member of the class of oxindoles that is 2-oxindole carrying a carboxymethyl substituent at position 3. It has a role as a plant metabolite. It is a monocarboxylic acid, a member of indole-3-acetic acids and a member of oxindoles. It is a tautomer of a 2-hydroxy-(indol-3-yl)acetic acid.
3862646	-0.74095565 0.7248514 -0.056102023 -10.782502 -2.8656542 -5.403405 1.5017605 4.639174 -0.81983393 -0.09279084 3.7831197 -2.1787412 -0.042233087 0.547247 2.4495022 -5.5463853 2.6970103 -2.0821671 -8.530921 6.4167995 -3.9428728 -11.617144 -6.0482106 -5.2255774 2.6258364 -0.63283634 4.6047015 2.9110954 0.32394165 -5.3562083 2.5241778 -3.8968594 1.6725383 2.3693123 1.7151071 6.4555006 1.5630059 3.6835673 2.3871992 4.278838 -3.020843 -0.4489653 -2.0047648 -4.6306205 3.761705 3.7035096 4.192607 -1.88293 -3.8210156 6.662257 8.747236 1.7246659 3.7312424 8.753052 2.816865 1.621331 3.1918414 1.7414595 -2.2674847 -1.9035658 4.020577 -1.4448178 1.7318497 -0.91694903 -5.1617093 7.6600027 4.7044077 -0.25486696 -2.663075 4.344805 4.7243333 -0.72581035 -10.800787 -4.064003 -8.135207 -2.4062154 -4.1001406 -0.6443527 7.522336 5.6447067 -8.38641 -3.082592 -3.9836822 1.6073704 6.755047 -2.9771318 0.7195647 2.0304108 4.713255 2.8936112 -4.0938287 1.7129673 -3.0249286 6.0956874 -0.82786524 4.5869436 5.3094983 1.1946074 -3.5484347 1.935806 7.530336 -5.027646 -6.100706 -3.705035 -2.6563003 -3.5595698 -2.618641 -0.8301671 -0.0030835718 1.9419861 -3.725744 -0.7519728 -4.826059 2.6385305 2.421641 -3.4336176 3.3535109 4.8160334 1.0510595 6.7004514 3.6534858 -4.196723 -1.2952063 -0.4225635 4.5249066 -4.5091653 7.43087 4.06366 -3.714205 1.9701593 7.5257306 2.7444448 -13.256302 9.71114 9.101066 2.8801274 -2.2730312 -4.704989 12.840551 6.852429 -2.1850712 -3.6581826 -4.5360055 2.8474514 8.352143 -12.3841715 -1.3354343 5.738994 -4.5840173 -0.89879155 0.76429325 -0.47873503 -9.020758 3.0214796 0.26708263 -4.197261 9.232301 0.75625324 -0.12897366 -3.329816 -5.839461 -0.08062667 -5.629711 -3.6295033 5.6452837 -7.1288385 8.121778 5.37331 -4.811102 -0.24378979 2.1305456 3.3417006 6.70402 -2.600614 -0.2585318 -1.7480919 8.560664 5.4295382 -5.255001 -2.037889 4.792628 -1.3925717 -2.42652 4.080694 -0.3635871 -1.8399959 -5.3347206 8.227244 -1.2830079 0.45271674 4.263464 1.4907128 0.9420549 -0.20725833 -4.6968327 -3.8696773 1.3570027 -0.21984744 1.3689272 -0.93151194 -2.9757066 -9.04204 1.511677 4.0844245 -5.6383715 -1.9760677 2.3446443 1.5725698 0.7947961 3.3966362 -0.7195924 5.7914515 1.7802752 5.821694 5.319335 -0.012727395 -6.2094707 1.8342067 0.7627132 3.2516277 3.0992513 4.6806593 -7.691434 4.4690228 -5.236509 0.2897023 6.053441 0.20629224 1.3419117 -0.85626686 -0.6503637 5.5655413 -3.0932586 -4.1219673 2.2406619 0.3767701 -1.1776245 -0.9628135 -2.9500258 -0.3169002 4.0377584 0.32182765 -3.9032223 -4.2891083 5.9342103 -0.6436492 4.2847414 1.106039 -4.5026035 1.620089 1.8632768 6.007881 5.276668 1.4928919 -6.692533 -2.7347927 5.5324125 -5.030382 8.583514 -3.2819455 -2.1972368 -5.9072886 3.365854 -0.5396 -1.6933022 2.759457 3.6721299 5.4777412 6.0871696 -1.8801421 4.586091 0.53498363 4.0642138 8.450264 5.607528 -3.2373176 0.09080909 2.5870583 1.2633446 2.8017852 -7.389401 0.56551754 -3.2488284 1.7690506 6.3011675 -3.2264152 2.8895962 2.9285567 3.6289902 -1.1403463 8.487894 -4.26386 6.1978416 -4.47412 -0.6326131 -9.102462 0.5818409 2.2862544 6.4717026 4.087444	Amidotrizoic acid anion is the anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid. It has a role as a topical anaesthetic. It is a conjugate base of an amidotrizoic acid.
134160267	-1.8873334 3.359112 1.7598646 -0.5021881 -0.5564523 -8.613789 -0.3037164 0.17387223 2.3714943 6.1630125 -0.023070917 -4.552924 -2.2291145 4.5700336 3.3339198 -1.2351419 4.9520526 -4.3971834 -12.84391 6.284656 -3.7298737 -5.756521 -6.4512153 -5.8126554 -4.508356 1.8901744 1.4036586 4.7701993 -2.27064 -4.746292 -1.5133181 -1.1290505 1.3387172 6.1691666 9.422336 0.7529837 -4.486406 6.9967275 0.99797636 1.9651899 -4.7629404 -1.2740209 -0.2587596 4.4027257 -3.2978413 -0.41131693 0.76066977 2.3693287 -2.3070118 10.4361315 4.350619 -1.0414064 6.7849846 2.1043155 7.742751 0.38663045 -3.69735 5.2598524 -0.5357171 -1.338409 2.0332372 -6.212466 0.1366929 5.998996 -2.4291961 0.14686137 0.6266813 0.8111628 -0.6622501 -3.2467065 2.5677195 3.0330353 -4.7718406 1.9681671 -0.7547855 -3.6370137 -9.360022 5.603009 0.24629539 1.9701595 -4.276464 -3.6636662 -2.0013168 4.0956655 1.6112661 -0.6652245 3.284648 1.5708846 4.4050336 -1.9579545 -0.7299279 2.103406 0.7335909 2.9249861 0.36956573 -3.6229675 3.555023 -0.11306761 0.28033122 -0.6207413 3.9970055 1.4997666 -7.5383735 -0.09688291 3.7112572 2.451539 0.24185553 1.8756509 2.3505552 2.9247267 -4.5646114 2.9094496 -1.3944616 -2.0081267 3.4832692 -5.178364 -2.6152227 1.4387485 5.729174 6.1173267 5.3864675 1.5064259 -4.9948034 -2.9298763 3.9765992 -9.464954 7.457727 4.038095 -6.197953 4.8181734 1.2274584 -0.25680855 -5.313069 7.521685 9.132616 -0.66747636 1.6667303 -2.3166695 9.053942 6.0746045 -6.005106 0.779054 4.0483017 3.9734643 13.624882 -3.6003094 -4.684507 8.250579 -9.382078 2.5319498 3.4787242 0.27486098 -6.591573 3.055835 0.9249924 2.3048055 6.64869 6.3464613 11.63486 -3.037561 -10.42771 2.219019 -3.9714558 -1.2878647 3.665979 -0.87686485 13.111871 4.995974 -3.358335 0.5558264 2.4682665 5.3235564 3.1854763 -1.8814603 -1.0342844 1.2875324 9.337082 6.112052 -2.489075 -1.5596777 -2.7445765 0.990747 -3.6287863 -0.6846861 3.50359 -1.3230937 -1.1708416 -5.754637 2.724315 0.26349792 6.119946 4.6516457 0.7481424 2.1874764 -2.2554967 5.8677754 1.7415487 1.5132121 3.4602761 0.14486834 -1.1719778 -2.8897483 4.771338 5.8322115 1.3580579 -2.8030963 -1.4949671 -1.9666655 1.4829794 2.8933754 -0.53414 1.9281577 -2.3500056 -3.023312 -0.46026906 3.8771768 -1.9439948 -0.42638418 4.006839 -4.8274617 -1.7083063 1.3825107 0.0005592853 5.7005734 -7.383381 -2.6495323 -4.3802695 0.50236034 0.9144819 2.026006 1.4031568 0.23627645 2.178032 0.1327478 -1.5212202 0.09587856 6.0938087 -0.86395305 -6.6905985 -3.9384096 -0.4301188 -3.5908551 1.4164827 -2.2572215 3.0684266 1.8024036 1.7866151 -5.4644146 -1.7084519 2.4447432 2.901008 3.6849744 -2.4683096 2.6700737 4.4159036 3.2992408 3.3028646 -10.075656 -4.725152 0.202146 -2.1795273 -4.2958617 -2.0475702 -3.1849732 -1.5227998 -1.4046112 5.617272 3.1119602 6.6940093 0.91860104 -2.5287569 -1.2355382 1.2787898 4.8544793 6.869316 5.847084 0.9993583 -0.55892134 3.8997602 -0.9176347 -4.1303225 -2.07442 -1.9070456 -0.5626677 6.7041755 -4.748314 -2.176282 -2.8726046 8.288684 4.579192 4.257405 -2.0461743 9.418629 0.4657216 2.9169505 -5.631747 1.2346148 -0.11799945 5.376854 2.248922	3-butenyldesulfoglucosinolate is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxypent-4-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite.
4210951	-1.8472024 9.433253 -5.186716 -3.38625 0.6927847 -7.5956435 -7.709081 3.5856872 -1.6500368 0.2664124 6.6802273 -6.6521077 1.8811804 7.1580157 3.8277721 -1.5567943 2.4756827 2.7309906 -10.5163355 4.5136366 -6.358694 -5.25721 1.1980563 -6.614459 -0.91437984 -1.8315508 -1.0416411 6.2443757 -2.7540188 -5.3347416 -3.669029 -2.4862611 5.406377 4.9815927 0.24128817 8.161451 1.1085867 2.9181526 0.10213708 0.75442374 -1.9950819 -0.44722426 1.4952123 -5.993141 -1.2659458 -1.8573012 9.150325 -5.1538644 -2.55028 2.2090714 9.775825 0.03134966 5.413676 6.3276634 -1.9154078 -0.49150395 -3.1352706 -5.0205383 -6.663126 0.22401655 0.66830736 2.1707158 -1.1664958 -0.07686371 -2.1464143 3.92922 2.6073313 5.491978 -3.2653587 3.5070226 3.0047922 1.9895955 -0.6479328 -0.1789497 -2.1936612 -4.961179 -3.5791957 7.283037 12.629464 8.579488 2.0099926 -7.3374906 0.21901463 1.59137 -0.69468534 -3.0574722 0.075743556 -1.2498178 8.6484 -2.4049108 -1.782764 -5.4844036 -0.8319104 2.7468412 -0.8866928 3.951134 1.8115075 -1.4413196 -7.4639034 1.1329447 -2.6394877 -4.4937673 -8.292308 -2.6933184 3.894364 -0.40452826 0.4989336 -6.215469 2.7583098 1.3079457 -6.9903145 -5.2855124 -4.080658 -1.920523 6.2339416 -3.590873 0.7378482 -0.5695092 1.1779709 7.5441403 4.2249136 -4.1141715 -8.624266 -5.6951127 10.693909 -6.217212 7.7602835 5.108897 -0.3440701 2.6007342 3.9398458 -3.697809 -8.768315 1.6806642 8.917556 4.945402 0.016988069 -7.382023 3.0931685 7.2675214 0.11744955 -2.6553116 -1.843128 5.1250196 10.73223 -5.2025375 -2.5771646 5.47632 -5.8555593 -0.94295424 9.589092 -5.292017 -14.907765 0.81479836 0.16884185 -1.8331156 6.6063347 -0.8942907 -2.968336 -6.642927 -0.37005 0.7304637 -8.743487 -0.60658294 6.6856236 -5.171492 12.079632 4.9923034 -5.8657694 -7.4873185 -1.3803887 -0.22484244 8.795566 -5.6400814 5.694431 -5.040678 6.4789276 1.0262079 -5.20253 4.2622404 6.3609266 -0.67334354 -7.424703 -3.7960703 3.4614785 -0.5879076 -9.646637 6.5743856 -0.83966184 -1.0071428 9.280329 1.4177637 -0.00012708083 -2.8413801 -10.105503 -2.6825833 5.4524217 -3.8754213 -2.3475158 -2.1761167 -0.51062036 -13.3537245 3.9258611 3.9344037 0.24532504 2.0596354 0.846471 -5.1208878 7.442434 3.3820298 -2.6305094 11.859782 2.978145 3.7808967 6.758762 -1.4945235 -2.3930204 1.5732929 -3.1006582 -2.8856304 4.347772 -10.558217 -6.813378 -4.4296494 -6.172216 -1.4758275 11.973061 -8.287776 3.2263489 -7.362368 1.7497945 11.078824 5.294024 -2.5507474 -1.6935401 -0.3112891 -3.0976 1.7196267 3.1635895 -0.3362717 1.6842083 -9.913775 -5.4432755 1.6538742 -0.5740721 -4.073776 7.5595245 0.40773788 -5.5148234 3.8230488 3.6207883 8.333899 6.137102 -2.2746315 -7.6589074 -2.350246 6.6919594 -5.796249 2.2901642 -8.819069 0.50784135 -4.745486 -6.334147 5.167579 -9.397627 -1.3403791 -1.3918346 3.6858993 2.0853803 5.7526484 4.345436 -1.6140525 2.6908243 12.099608 11.395917 -6.235164 6.6793485 6.282673 1.7176771 -2.6883783 -12.67591 -8.734218 -6.136336 7.62348 6.008956 -3.6651928 2.7453122 -0.9370911 5.880475 -1.4292502 2.7656944 2.833388 7.227153 -4.5425353 6.283488 -2.8776765 3.9161768 0.20471409 1.0172873 3.5011857	SB 415286 is a member of the class of maleimides carrying 3-chloro-4-hydroxyphenylamino and 2-nitrophenyl substituents at positions 3 and 4 respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antioxidant, a neuroprotective agent and an apoptosis inducer. It is a member of maleimides, a member of nitrobenzenes, a member of phenols, a member of monochlorobenzenes, a substituted aniline and a secondary amino compound.
86127308	2.3337462 3.9098632 -1.8677882 -2.653678 -1.9319639 -1.340402 -4.494538 2.3318682 -3.3102467 2.7269392 3.401375 -2.787352 1.3519505 4.536475 -0.19630444 -0.590416 5.2249002 0.47857073 -2.2937837 2.819818 -2.9593377 0.4888805 -3.111463 -3.90889 -1.4511341 -1.4668714 1.0632223 5.6141086 -1.9058098 -1.1418662 -0.3015624 -0.27126876 0.57381165 2.6145105 2.3489017 0.9762973 2.448873 1.5016251 -0.07548374 0.94345886 -2.0458722 -0.10439575 3.273831 -0.7312201 -0.74114966 -0.69972885 2.5775177 -3.0956516 -1.8721198 -0.27470836 3.6371148 -0.15969986 0.9528892 1.4397054 -1.2583604 1.4564446 -1.3949325 -0.19446328 -1.8324134 -0.18364862 1.2272396 -0.6058018 -1.963584 2.9246686 -0.4679287 2.0054736 -0.4608785 0.28692836 1.595792 -0.013501957 1.258912 1.6085699 -0.62137157 -0.848152 -0.2530031 -0.88647735 -2.1374717 4.3791466 4.742964 3.7940712 -1.6551487 -2.9482796 0.52483237 2.856221 1.7235427 -2.4950879 -0.69603366 -0.9194453 5.6146107 -2.9092832 -1.4484051 -1.1624641 -0.6366714 1.8909124 -1.7706535 1.8346221 -1.1340321 -1.7449628 -3.3127384 0.78011304 0.9275272 -4.0716195 -3.594648 -1.4827368 0.27169812 0.92988044 -1.1505461 -2.6338685 -0.43730217 2.2486026 -0.50312513 -1.1504467 -1.6577774 -0.55065876 2.396668 -2.551181 -0.30418673 0.21813646 2.2032468 3.3789532 0.036440838 -0.8341822 -1.4422157 -0.58516395 2.997362 -3.3662188 3.057537 1.9977593 0.2539842 1.7393664 1.9517584 -0.5623565 -6.6880827 2.4834273 4.283073 0.94418937 0.52992356 -0.68669266 2.823166 2.78334 -0.37012863 -0.639914 1.0027986 3.265688 2.468054 -2.8120618 -2.4361544 3.6006463 -2.5403295 1.1797427 0.4888226 -1.397717 -4.1003523 1.1230114 0.19211127 -1.7022251 0.33731142 2.32036 2.088365 -2.7061079 -1.9378684 0.1255282 -3.2993088 -2.2230759 -0.6394734 -2.6263518 4.061868 2.381459 -1.1957083 -1.0812532 -2.510411 -0.971436 2.3617284 -0.94669366 0.88888764 -0.8318365 0.67736804 0.5684698 -1.2215173 1.5568608 4.297146 -0.3244666 -1.7792094 0.2763847 3.3280764 -1.4574444 -3.923974 0.66819096 -1.2548677 1.1413884 5.4898753 0.08143896 1.901941 -1.7697111 -2.637119 0.67737746 2.797694 -1.1484104 0.75585693 1.1290116 1.5474294 -2.4672332 1.2865132 1.4192246 -0.21349883 1.2276509 1.8775101 -1.7860236 2.4392643 2.8769255 0.5568695 2.259462 0.98015034 0.5736441 3.8169036 -0.3886678 -0.040105037 -2.8866563 -0.49849096 0.59726095 2.837048 -1.1477817 -3.6387658 -1.29697 -3.9220002 0.94669604 1.2200403 -1.2229561 -0.674714 -0.499117 -0.44387928 1.0384653 2.143168 -2.159047 0.78199905 1.0691243 -0.12575275 0.008716986 0.55236024 -1.6221297 0.087206304 -3.042956 -2.427841 -0.7358099 -2.5096965 -1.0048945 1.6494612 1.4681633 -2.7915988 1.2449328 2.919688 3.1722913 2.9506917 -0.8194289 -1.6307979 0.9984462 3.393392 -2.518743 0.27895153 -4.047698 -1.7739284 -0.8510898 -3.139916 -0.12410754 -5.2361174 -0.48047233 -0.17963073 0.15054987 1.8066753 2.1386914 -0.59020877 0.022784397 0.85039115 4.212931 2.8260489 -3.5333943 0.03279373 1.9433699 -2.3771577 -2.3734634 -6.578972 -1.6404613 -3.4457705 2.036475 0.07923067 -2.6130214 -0.5361107 -1.7676911 1.6664451 0.13252477 1.2939807 -0.15926524 3.8734093 0.22225834 0.314338 -2.7003958 1.3764368 0.3116305 -0.677844 2.7366335	1-(2,3-dihydro-1H-pyrrolizin-5-yl)-2-propen-1-one is a member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an acryloyl substituent at position 5. It has a role as a mouse metabolite and a rat metabolite. It is a member of pyrrolizines, an enone and an aromatic ketone.
24779131	8.414913 16.500618 4.8919134 -12.487006 3.2247703 -12.872011 -10.572008 6.131481 -16.545189 12.767667 25.844105 -14.542892 7.883743 3.416275 1.977078 -9.3638115 4.591729 13.321753 -26.883156 3.9864683 -5.673494 -6.447266 0.7959508 -19.614977 -12.8032055 13.38415 0.7915606 24.22261 -11.917902 -15.022561 0.34219965 -12.9879875 -8.345492 9.518187 25.483532 15.408285 -3.9523065 27.352158 -1.0443437 12.48627 -1.4417347 -18.466915 -6.2200365 -7.3088346 -21.965206 4.566061 1.382667 3.6200476 -4.408718 8.356094 21.100296 8.531692 16.601133 9.883786 11.667088 -15.321114 -1.0432678 -0.635449 -2.8461025 -10.187674 -0.3024853 -22.36251 1.6825484 26.672573 8.083719 3.9726896 3.9228497 -3.0803795 12.668292 -15.8949995 4.428134 -1.9985365 -11.333727 8.892494 -2.0239651 7.196518 -10.510198 16.73745 7.4881663 7.878021 -10.125596 0.2181207 2.6449237 18.954725 4.1247883 -0.7956952 4.6651044 4.613205 26.351572 -16.148901 2.7743576 8.827086 17.70036 -6.0029283 -6.106451 -0.29115668 5.906143 0.38905725 9.656375 12.216198 11.978299 6.4570007 -9.9176 -1.5868967 -22.604588 10.109099 1.673645 -3.0057712 10.652399 21.738474 -12.698648 3.6801324 -24.449318 -7.6419463 3.9947507 9.35577 -13.134927 12.687221 14.170374 17.73006 30.851006 1.4960141 -4.0375214 1.2736614 17.197338 -44.792175 24.067602 31.315142 -3.948979 23.930475 22.914698 -17.06303 -11.2612505 8.919845 18.72777 -4.539542 10.581888 3.104527 28.460949 7.724275 -9.984248 1.3685043 3.6396787 9.223972 24.828018 -33.429848 -6.0670037 26.253738 -19.096497 -0.3126668 4.367239 -1.3559407 -23.363838 3.9856193 -9.071526 8.074566 4.9118114 23.326416 34.640743 -6.308833 -22.659317 12.314356 -9.893503 -13.87904 21.76758 0.4897362 8.928501 23.794159 -10.582869 15.380503 9.174611 20.797672 -1.0957817 7.0661697 -2.1610005 1.6360438 32.909046 8.29771 -17.998114 -18.150984 1.6824867 6.6471786 -11.009617 -3.8400872 16.315916 6.527666 -9.059908 0.76171607 9.087747 15.645505 7.5048194 28.605818 0.31881818 -3.8704848 3.1642847 6.601014 9.49329 12.146314 10.025834 5.9851995 -9.0992775 0.27351183 6.358461 3.107849 10.124624 -9.890991 1.9415002 -6.7544856 5.4999905 0.31606704 -10.865046 1.0799332 12.654644 -19.314241 1.6245949 -2.7504325 -2.431915 -7.7103586 19.798923 -7.7065864 -8.732957 18.28168 -14.139526 7.5372686 -37.07814 5.7362523 -16.653324 -2.8932688 -9.699435 11.938059 11.200199 7.4431324 -6.4753156 -14.817198 7.411138 2.0865393 26.239761 -4.8427763 -17.035477 -7.6770773 -3.3489544 -2.322294 6.7976413 -7.9306235 4.0575004 8.337448 -1.4473121 -0.1355025 -6.5132637 22.832483 14.739486 4.7747474 -0.54130745 1.6804281 7.6245766 -8.308268 16.84512 -10.964113 -17.415268 -12.178208 10.50375 -11.330283 -5.1037765 -12.1267 13.857145 1.3881574 8.79554 -11.023619 17.918617 -7.0577984 -12.337141 -4.1828384 4.834561 4.3018203 2.2365305 28.963837 -4.242505 -5.2874193 17.371168 -9.828078 -9.891481 4.9377193 -10.537718 2.1158829 17.480825 14.174573 6.462691 -10.648868 12.940748 12.102487 15.491514 6.316409 13.325637 -4.454302 13.190379 -9.35903 2.7227688 4.9032683 5.0708466 8.548039	1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-2-hexadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl and hexadecanoyl respectively. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
7808	-1.8428137 0.449043 -1.1624619 -1.4593712 1.0933037 -3.4830968 -1.7910303 2.1100414 -2.494278 0.96043307 1.196719 -2.506905 0.9178451 3.5347805 2.2881985 -0.055072747 0.95937973 0.30136573 -4.7849083 1.3340048 -2.632682 -0.94085294 0.5151621 -3.620146 1.1878967 -0.54410446 -1.2997123 3.0460546 -0.43176937 -0.54492176 -0.6287433 -0.6515944 1.7334796 0.753729 -0.17325465 1.1652718 0.69000745 0.49071068 -0.061735302 -0.8989808 -1.0155205 -0.0711759 0.003378272 -2.289313 -0.702651 -1.2397636 3.5121534 -0.98353004 -0.1421341 2.4816542 2.7122386 0.26859042 1.4433346 2.0191627 -1.4868424 -0.36892354 -2.4157648 -2.4712138 -1.6638162 0.07191044 -1.7023 0.76519513 -0.19776028 -1.0739927 -0.09824762 0.6059054 -0.29401422 -1.3479463 -1.3255054 2.219915 0.74387324 1.1258534 0.14658153 1.2321324 -1.1602652 -1.3184959 -1.4419851 1.9228926 3.7839816 1.5130725 1.1961215 -1.6644254 -0.33227953 -0.98480034 -0.6286519 -1.4328526 1.0060072 -0.9407954 3.1709976 -0.74178386 0.22380124 -3.6511714 -0.36314732 -0.3176613 0.4852056 0.7954388 -0.5118864 -0.29198092 -2.5581896 0.08814402 -0.693069 -1.4327191 -2.8592114 -1.8729697 2.0583267 0.9409542 -0.3747767 -1.4243425 1.0381386 0.2886939 -2.1919413 -2.1527038 -1.5119725 -0.7132988 3.0867903 -1.8937862 2.0881457 -0.07132627 1.2542922 2.242985 0.34771195 -0.60594374 -2.7744393 -1.0050347 3.318077 -2.5601034 1.0466831 2.76628 -0.44063726 1.0096364 1.904016 -0.7043507 -3.533377 -0.44283822 2.751897 2.3236792 -0.67255926 -2.6043131 1.109073 1.7207975 -1.3632885 -0.13100556 0.050869323 2.1460357 4.516672 -2.3276489 -0.3758783 0.9268696 -3.3491375 0.64437616 3.5406444 -2.6539688 -5.8745036 0.6364249 -0.83557224 0.14660688 1.873728 -0.5540205 -0.855728 -2.5554738 0.4141512 -0.8710709 -1.1547109 -1.015975 2.1884484 -0.99250054 3.834806 1.3804214 -0.51212287 -1.8756555 0.1321694 -0.04227031 3.3998046 -1.556494 2.6146584 -2.0071814 1.3770536 -0.9472739 -2.735793 0.9541409 3.3689024 -0.23780453 -2.2008114 -1.0202092 2.177171 -0.363491 -2.9343581 0.3732429 -1.0332812 0.69485813 3.4040217 -1.3351241 -0.2789617 -0.50055003 -3.785286 -0.38419104 1.7922671 -0.76962405 -0.6243878 -0.6543944 0.9986145 -4.845748 2.2284572 0.67945397 0.6599992 -0.44315892 -0.837692 -0.8814086 2.4399512 1.2841895 -1.792749 3.7001326 0.540055 0.8974846 2.7337353 0.4017457 -0.9899829 1.154722 -0.16754432 -1.6841599 1.7339177 -4.27868 -2.5096424 -0.64808524 -2.9838915 0.24487707 2.6200538 -1.3873352 0.862682 -2.037068 1.6254901 3.4047656 1.2022674 -0.005448878 -1.2762512 -0.3382229 -1.313623 0.7566105 0.77340317 -0.49428982 0.9406957 -2.4879093 -1.038689 0.5578375 0.30713078 -0.8600077 1.346399 0.017214194 -1.7162244 1.9189715 0.71758854 2.8229728 2.0018773 0.2854622 -1.972295 0.07642924 1.3176461 -3.4444618 0.5505908 -2.1821558 -0.92971104 -0.5278193 -2.0557168 0.9819274 -3.895358 -0.634797 -0.9065124 0.82187647 0.674784 1.8603383 1.3908098 -1.4215659 0.29150903 5.005254 4.7350945 -2.007128 1.7416192 2.3622174 -0.20145994 -0.6937714 -3.299575 -4.2338667 -3.246314 1.8091295 1.1977786 -1.9761044 1.9337404 -1.3215714 2.2439682 0.0071970373 0.46869195 0.79476506 3.2286494 -1.8678477 0.9286162 -1.7668496 1.5547184 -0.06742376 1.5415787 0.81537664	4-bromophenol is a bromophenol containing only hydroxy and bromo substituents that are para to one another. It has a role as a mouse metabolite, a persistent organic pollutant, a human xenobiotic metabolite, a rat metabolite, a human urinary metabolite and a marine metabolite.
71312953	-1.7793927 5.873053 0.7053415 -3.1057568 -5.355648 -10.4567995 -0.9447612 -1.3810785 3.2939582 2.7890685 3.8583567 -2.2373588 -2.3958075 1.1337576 0.8146615 0.66834897 3.9788032 -3.2479577 -12.583785 6.2723413 -2.7381067 -11.6804495 -5.796749 -3.712155 -3.6524942 0.46582106 3.5454645 6.5593386 -0.12633708 -6.5182924 2.9314377 -5.606419 -0.87800485 7.156854 7.4532113 3.4962432 -3.4237103 6.232486 0.03246446 0.9228251 -4.9861393 6.819435 2.0599487 -2.949813 -3.1037686 -1.4060321 -0.6211176 4.3909106 -3.607858 9.240429 7.561123 -1.7177314 4.7375436 4.2485704 6.1457715 2.26716 0.6611985 7.6868157 -1.7113692 -2.7820857 4.54607 -5.2882833 2.8841507 9.012836 -5.6685033 -0.32642353 7.0525374 0.4735377 1.7079641 -1.4626267 0.6729889 3.833598 -9.854845 0.5323941 -0.8194325 -1.7251738 -8.968753 5.4783254 2.7348692 4.7836432 -8.065404 -5.352008 -2.476296 4.4434695 5.4402623 -5.6283946 3.4882405 1.6763171 8.548417 -0.4168846 -0.7438216 -0.35873938 0.18666282 5.2289224 -1.6911055 4.4964767 5.9120812 -0.10313038 -1.8016605 -3.184527 6.929152 -2.4939325 -7.527376 -4.0377145 2.45672 -0.038151756 -5.028458 -0.670351 -1.0525192 6.7363353 -3.805507 -1.4903457 -3.388913 -0.31653082 8.395718 -3.981554 -2.2472913 5.5498314 5.26499 4.0737786 1.4850274 2.1549716 -4.6066084 -2.0037537 5.8187695 -9.287293 8.65475 8.933474 -5.1031094 6.616017 1.5953294 5.33998 -12.779936 9.414547 12.143158 -0.4732731 -0.1567041 0.58159685 15.556723 7.265219 -3.3766837 -2.3335757 -2.0415998 4.168797 10.726649 -12.238099 -3.8974354 8.629604 -4.6957927 -0.04076737 -0.55721885 3.9519014 -9.328872 3.8636425 4.1600413 1.7624477 10.432418 7.030395 11.290743 -4.7526355 -11.920044 -1.1749939 -5.4897866 -2.72227 1.3282812 -2.652141 14.307139 5.6195707 -9.913597 1.643724 4.725892 7.8194575 5.4731593 -0.020702109 -3.116715 -0.41434947 13.758771 12.524277 -4.572411 -4.052268 -3.1108286 -1.4961933 -8.3065 4.083314 2.1299422 0.9752199 -2.7043338 0.93446565 3.743527 1.749441 5.83374 5.3153877 4.373776 -0.802889 2.7641711 2.7455196 6.9073052 2.3549094 2.9239316 0.69686085 -2.3007896 1.7180591 3.1707628 7.508809 2.135995 -0.85940206 3.1174223 -0.15654005 2.156567 3.6847544 3.5782313 -1.4324564 -1.9890544 -1.6465583 1.3717886 4.794894 -3.736982 -1.5053892 6.0287013 0.903437 1.1005012 3.0019903 -4.011292 7.2641745 -8.346276 -2.0323825 -3.6207945 6.5479765 -2.4521773 5.788249 1.814095 3.5674398 -1.6377163 -2.257889 2.7696874 -0.08451192 3.56488 0.34378028 -9.21885 -7.1976147 1.1184857 2.6116114 -1.0026007 -2.1699073 4.1221404 -1.8955605 -0.43679878 -1.0377535 -3.436745 -0.49412417 5.134218 2.020967 -1.994461 4.0191464 0.928004 2.2189837 2.3597503 -4.870527 -0.9503366 1.5017129 -1.8922006 -4.6988306 0.0004980266 -1.3561873 0.51232404 -0.69938886 2.8674362 2.5155382 6.873066 -4.783501 1.1803048 -0.2674214 -0.9123294 3.6092627 7.760573 6.235441 -3.111258 -3.01737 2.2905326 3.2218184 -4.0615215 1.7995007 1.3073813 2.3842988 6.3446317 -3.613865 -2.6051192 0.26128215 6.455102 0.9671842 8.447436 -6.7282524 13.091067 -5.0123453 -0.5862559 -13.155028 -2.3297732 -2.4387796 5.771285 5.6212416	N-acetyl-9-O-acetyl-2-O-methyl-alpha-neuraminic acid is a member of the class of N-acetylneuraminic acids that is N-acetyl-9-O-acetyl-alpha-neuraminic acid in which the hydroxy group at position 2 (adjacent to the carboxy group) has been methylated to give the corresponding methoxy group. It is a member of N-acetylneuraminic acids, a cyclic acetal and an acetate ester. It derives from a N-acetyl-9-O-acetyl-alpha-neuraminic acid.
2790	-2.4729075 4.3571157 -1.9796203 -2.4885092 4.027411 -6.3888426 -8.548993 2.4302099 -5.4693184 3.279036 3.720025 -6.872665 3.9291859 3.9459276 2.7199285 -1.3741571 -0.21721819 1.6533109 -10.156442 3.9413598 -5.934368 -0.9016602 -1.7516598 -8.444885 -0.6129491 3.0696235 -1.8244811 8.065915 -4.617673 -4.859533 -2.712032 -1.833002 3.2023232 3.9303653 0.9367807 3.0059483 -0.002045244 3.4624474 1.7994409 1.9645699 -3.5002172 -2.388165 1.7727159 -1.3334961 -5.997033 -3.607107 5.341984 -3.7738783 -2.1072052 2.5317094 4.434383 0.95935845 4.8471484 3.098941 0.95295954 -2.3500676 -2.3360538 -4.214652 -4.7458825 -1.6075063 -2.0709178 -2.977678 0.9536577 5.0482254 -0.9886046 2.2115264 -1.3657768 1.0686686 -2.001329 1.5420718 0.7531478 4.088808 -2.3905802 -0.72654414 -2.2248595 0.37111312 -2.9017284 2.018087 3.8313138 6.818361 1.0183688 -1.5176688 0.3110054 2.9701545 -1.1241952 -0.9171691 2.9021738 -0.0076405704 6.1298556 -1.4081889 -2.6636527 -1.6879623 -0.34168407 0.78521484 -0.17524669 -0.10363045 -2.1020627 -0.19432192 -4.779082 1.054372 -0.83229256 1.4407238 -3.9521465 -2.7063527 2.059636 -0.75290406 3.663833 -2.3754506 0.49977732 4.744883 -2.3434098 -4.037497 -5.316451 -1.7654421 3.9087617 -3.8333602 5.83102 1.5744697 2.3159316 5.6313777 1.9514053 -2.0517626 -5.457472 -0.35497224 5.067298 -5.481956 5.973351 6.126608 3.4431987 1.994089 7.7492366 -1.7012073 -5.2040725 4.1749063 5.184538 1.6913961 -1.5738314 -3.291774 5.989568 4.5154586 -0.69523954 0.0030273423 2.5241342 4.2856846 9.272754 -8.361381 -2.2218924 4.6047263 -8.854071 2.0950966 6.731976 -1.3320156 -7.4287906 -0.969111 -1.9095658 -0.1373162 4.126684 2.2067327 3.0523636 -5.8551216 -2.5540926 1.175401 -4.124285 -4.3967443 4.8827076 -5.3085914 8.419655 4.1530023 -2.4897482 -1.0666069 -3.4784403 -0.2303401 5.1825085 -1.2995172 3.9073765 -4.5937223 5.499695 -0.55913895 -5.807772 -4.2306786 7.078889 -1.1780792 -3.4709628 -3.482082 7.6036053 0.9876165 -6.921995 1.1352947 -0.057709754 1.9832149 12.619532 2.993372 -1.3692291 -2.7846887 -6.1960187 0.06367099 0.9974544 -0.57942235 1.2964169 -3.32949 0.39394653 -10.714594 2.9127958 1.465529 -0.7503971 1.6467465 1.0587847 -0.21695709 6.4642596 3.205698 -2.1116512 6.676644 4.8472505 0.24249189 5.936035 2.3645627 -4.5633583 2.578329 0.5219404 -1.1925715 2.83749 -7.889054 -5.709899 -1.2700819 -9.461414 1.7946754 2.599731 -6.09939 -0.49302685 -1.8709425 -0.49108624 6.1199627 -0.07983424 -2.6733837 -0.18773577 2.727368 2.8426197 0.9949003 2.185784 2.0481129 2.6003795 -4.1514254 -2.3825097 0.77801734 -0.4632891 -3.2380767 5.931826 -0.5723657 -3.8102736 2.5544744 4.372189 3.2281673 1.7325692 0.041212663 -4.0392814 1.8950541 5.1142163 -7.0594616 -0.91700375 -5.3768177 0.075596996 -2.2855332 -5.2170057 0.7892206 -3.3054545 -1.0629257 0.48634785 1.2055055 3.596289 2.5386574 -2.473781 -0.9387753 2.7998383 7.8897824 7.921759 -4.637525 2.5275085 2.9949956 -1.1170151 -2.522419 -3.539313 -7.474025 -4.4692717 3.8155148 4.9302726 -1.7788478 3.5979235 -1.0318868 2.5601292 -2.3070664 4.679574 2.3382182 3.0715277 -2.8179173 3.0128207 -2.3953514 2.5162766 1.891421 2.018317 2.652638	Clobenpropit is an imidothiocarbamic ester that consists of isothiourea bearing S-3-(imidazol-4-yl)propyl and N-4-chlorobenzyl substituents. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has a role as a H3-receptor antagonist and a H4-receptor agonist. It is a member of imidazoles, an imidothiocarbamic ester and an organochlorine compound. It is a conjugate base of a clobenpropit(2+).
86290070	12.269201 21.454048 8.41742 -13.047481 4.3393984 -25.928577 -3.3837647 17.795994 0.24070555 10.228033 17.95248 -16.667574 -4.567007 0.34634063 -1.9611635 -11.991154 -0.34380662 7.859585 -29.993849 7.6825504 -21.792536 -17.095663 -9.981447 -23.561563 -16.035105 14.028617 0.73136055 19.018818 -13.150348 -13.56311 -1.0580976 -10.041365 -2.1542974 14.955849 24.932428 10.305749 -6.4238625 31.555042 -5.135437 11.711569 -16.53442 -11.781964 -5.660091 -11.572827 -22.881985 3.1921265 0.17177525 5.613695 -5.9845014 13.747319 28.387774 2.0277476 19.258625 11.904912 22.915726 -15.490109 1.5102009 -2.6393592 -11.847816 -9.242311 3.6959677 -24.211746 3.6777444 27.454052 10.177793 4.4627147 3.782621 -1.2933726 11.739581 -7.4559684 -0.5070586 2.4416325 -20.038807 13.723728 -4.4524503 -0.21545546 -18.504385 15.031802 3.8942413 5.3442006 -14.951956 -12.982214 -3.634875 7.406081 3.059549 -0.67916423 18.59725 13.541543 27.764343 -10.913871 2.8154736 10.33744 10.113994 -3.234712 -6.9217243 -0.68376744 19.975075 -3.526419 16.110577 10.859905 19.870031 12.270093 -17.1508 -4.0945263 -18.069029 4.2793145 4.209293 -3.1598866 11.903185 22.872328 -18.17755 7.246055 -13.2550955 0.3972956 15.872959 1.1960769 -5.4992614 1.7703195 20.058264 16.790562 31.638088 4.813033 -31.096184 -1.8203909 11.493969 -38.00344 26.01524 27.89691 1.038613 20.20627 22.354742 -8.452929 -15.888414 18.24826 26.997133 0.5165765 20.234228 2.2189915 33.127945 8.255432 -11.2325535 0.608886 -2.3086708 12.182973 34.651962 -32.63789 -7.1410303 34.50778 -21.154821 4.645379 16.39547 6.0922513 -22.89271 -1.9115107 -7.601719 12.443332 24.495083 29.11771 37.00451 -4.1319604 -25.959805 8.940472 -21.67493 -13.589602 16.700167 -6.3791695 27.258783 18.545002 -24.762535 12.434676 18.802084 26.950066 2.810897 -2.0138106 -6.1531105 -4.9072146 34.38657 15.624687 -10.404472 -22.724161 -3.8645236 6.7620173 -14.675781 -0.82494855 10.679719 3.930739 0.8956151 -1.3779964 12.16845 13.495184 7.07597 32.5846 0.25124532 1.5965531 -7.6232476 2.2664316 6.57188 11.090375 -0.2590409 2.4796326 -21.36159 -6.902359 14.00045 19.117659 10.729189 -6.042141 1.885258 5.3891716 8.044881 15.766118 -8.411921 -5.6292624 2.7079797 -14.36571 -6.46261 0.22799985 -11.607987 -0.022622049 27.106915 -5.2741423 -11.703107 3.6859782 -11.881238 14.518282 -33.209846 -8.018848 -10.526857 0.19454312 -10.52651 10.519015 0.007201895 11.926641 -9.517791 -8.6001215 2.138111 0.27045438 32.684692 -6.0901566 -11.296717 -0.6551337 1.6724045 -3.280757 6.215951 -9.9908285 17.458218 4.5033975 3.082617 -4.166953 -2.4289756 9.223915 11.942863 -2.6286693 -2.636938 2.7810273 5.951816 2.5075896 7.3320584 -24.580275 -12.510395 -3.9936705 1.8507576 -10.441057 4.311878 -10.854699 17.70471 -4.854546 -0.7894256 -9.944945 16.813183 -9.229804 -8.177715 0.39241478 11.44826 -3.6108959 15.971513 27.513252 -6.3393197 -23.690083 14.944777 -0.099570386 1.5182308 -11.515215 -13.616492 -5.576409 20.959023 -1.5546365 4.909146 -11.433425 11.000671 6.3991995 20.696772 3.0685346 18.889221 -4.604083 10.72328 -19.533127 0.92699456 2.1901894 13.281461 14.564522	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-) is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate).
16158208	-6.6118474 24.15988 -30.976393 6.663053 -7.2641206 -18.668507 -5.912237 -0.82296324 -13.072142 7.8333745 -7.028823 -25.268776 -2.091452 13.273281 -12.449144 -0.21387681 6.2453246 15.62825 -24.87212 14.303927 -20.900528 -19.45108 -11.583288 -19.001932 -13.721457 15.9528265 0.15409344 14.0102 -10.411222 -14.741192 -4.212586 -5.834242 12.810243 29.440157 18.647547 6.327283 -17.45046 -9.638627 -13.966207 4.7126966 -0.037555322 6.588937 -1.3799975 0.6273644 -22.63363 -8.3352995 9.484084 9.739628 2.6658163 9.717055 6.844093 -0.37856767 9.696462 11.403123 -3.2357087 5.4275036 2.8431082 -2.9554508 -10.655006 -5.5837197 -0.75745004 0.87434405 5.4043407 22.081076 -18.077068 -1.5482006 18.733536 29.77621 -3.4871066 -8.320817 0.37015843 28.27662 -24.753464 -23.81801 8.99308 -27.363482 -30.921694 28.617117 28.842407 26.599365 2.0217197 -28.339499 4.7987003 32.715794 8.275892 -0.94691235 16.246683 1.8847435 40.259235 -24.156548 -4.7225146 -14.082844 -8.317955 14.034173 -26.054699 27.790237 -1.5101064 -5.0617285 -14.604012 -4.0195093 2.8401937 -30.048626 -36.670864 -12.274731 43.928047 -3.2142575 -5.0987396 -13.652255 -9.6421995 39.19154 -20.211918 -22.195393 -26.931534 -6.275954 30.301218 -14.240997 19.756248 0.9890805 11.429484 28.821432 9.920323 -11.240787 -35.85891 -11.412101 37.532307 -39.600597 52.893353 19.993082 2.0286272 33.105633 31.089277 -14.646211 -34.16671 24.026358 51.26911 2.7866182 18.408669 -2.3866973 23.08302 25.407734 -6.927099 -13.76064 3.8680997 31.229103 40.450012 -6.350178 -13.633476 30.172884 -26.319607 -0.94792706 12.258471 -3.2060463 -45.111958 -1.0561806 -6.5935464 -16.413153 44.30748 6.092712 17.233183 -37.246445 -17.846199 6.915237 -51.107872 -8.494158 7.152113 -23.30156 48.536434 24.91294 -13.978652 -25.518583 -17.015175 18.361826 28.199253 -10.736978 1.8681613 -18.75712 18.145273 37.358112 -18.577133 7.540921 7.1457024 -2.4012184 -24.9145 -15.545551 26.283838 -17.45179 -2.5695863 16.816093 19.174137 -2.5792177 40.976803 21.761618 19.278378 -11.324241 -20.415222 11.317484 14.768338 10.239742 -4.304515 -4.75754 1.3094642 -35.37906 17.798101 24.69548 8.095357 10.526461 9.045768 -13.613873 1.6285771 10.592747 23.512154 13.095262 16.051659 0.5355253 32.04455 16.93262 -3.3542826 -8.714954 -16.060421 -6.250443 24.675556 -36.035538 -14.568127 -9.13237 -38.224117 -20.659033 3.019357 -14.752465 -17.991291 -6.9204516 -0.58518326 12.133223 5.5078516 -5.6170635 0.58701545 3.7202766 10.42527 2.2546875 7.3489127 -6.3968263 10.058435 -27.110159 -17.586363 4.66005 -6.254566 -21.161947 8.960672 0.87688434 -3.3351116 6.5165167 40.4144 21.785578 -16.841227 17.532833 -18.593203 18.984163 32.852158 -25.26577 0.8519476 -18.392801 -14.0716305 -22.745893 -36.124798 7.358332 -24.096 -7.3299866 5.7685456 8.924334 25.48878 12.110312 -4.8382215 -3.7437108 -6.0905485 22.732544 22.54833 -20.800724 6.1061573 4.5316653 -16.288345 -24.383087 -37.924965 -19.332747 -13.0691185 17.41981 23.593693 -24.47755 -6.5475025 9.77083 30.677126 -0.9933871 7.1278143 -27.764833 35.852196 -5.832293 -1.0817087 -27.321117 18.235123 -9.230823 4.262106 9.777387	Linaclotide is a fourteen-membered heterodetic cyclic peptide consisting of Cys, Cys, Glu, Tyr, Cys, Cys, Asn, Pro, Ala, Cys, Thr, Gly, Cys and Tyr residues joined in sequence and cyclised by three disulfide bonds: between Cys(1) and Cys(6), between Cys(2) and Cys(10), and between Cys(5) and Cys(13). Used for treatment of irritable bowel syndrome accompanied by constipation. It has a role as a guanylate cyclase 2C agonist.
54677470	-0.7395303 5.2938776 -4.938752 -3.2654378 -0.060055166 -3.8662722 -4.753057 3.0087078 -2.9832826 1.0362781 4.5794044 -4.090256 2.7800038 7.2211194 2.077629 -3.520858 3.7410135 1.983804 -7.872834 4.2530894 -2.9769583 -2.0923958 -2.1218014 -3.7816377 -0.79942036 -2.6329308 -0.16018435 4.279776 -3.767253 -4.8957205 -1.2698201 0.17220077 2.6080952 5.371856 0.4039756 5.3997283 2.1678119 0.53047246 0.70301294 0.30439922 -0.88332725 1.8281091 1.7724773 -2.7416198 -3.0695624 -1.2164226 8.272406 -5.069263 -0.65924406 -0.35057938 7.5673776 0.3659027 3.9330063 4.729503 -2.5617943 0.88915336 -2.4996033 -3.925252 -4.4101124 -2.4006827 0.7374821 -1.6964344 -0.11945772 3.8337398 -3.7901 3.3801775 -0.612918 2.1609478 -3.190819 5.038742 1.3242345 3.2714062 -5.03886 -2.7004685 -3.0488515 -1.7939638 -6.9685087 4.7817197 9.031295 9.192699 1.6537099 -3.0628047 1.5277312 5.680333 -2.2052956 -0.13300717 2.837744 -1.7971512 9.933837 -3.7450686 -4.555035 -4.6242957 -2.1088161 3.2431314 -2.9641104 3.8091617 3.0405087 -0.116768956 -4.350044 2.7457266 0.26467305 -6.919294 -6.5611024 -1.2558982 3.7533834 -0.34133643 0.12830004 -4.1968594 -0.7002766 2.9426358 -3.3481686 -2.8299797 -5.078258 -4.1586523 4.6198654 -2.3465369 2.8795743 1.3653245 0.98112136 6.380528 1.5009894 -4.026244 -5.7533827 -0.9104575 8.7461 -6.4463563 9.595236 2.9424086 1.7504003 3.9534495 5.299897 0.09680768 -9.175501 3.631922 9.054081 1.1339397 -0.25734544 -5.1933894 2.6097846 7.8574777 -1.8623563 -0.5905395 -1.0264714 3.640373 9.117138 -5.603082 -4.4096556 4.653475 -7.0669565 -0.74958575 7.9261875 -4.7179046 -10.537027 2.431081 -1.1433377 -4.3061433 2.968746 0.9121675 -0.6970708 -8.283639 0.15856704 0.63911116 -9.375245 -0.43566242 3.2408633 -5.676749 11.133461 4.773336 -2.591488 -5.6984606 -1.4489639 -1.278699 9.113967 -1.0571059 2.520098 -3.7074306 4.7886877 2.3153186 -3.5559795 2.40378 5.4063716 0.33596927 -3.842661 -3.088344 3.2809381 -0.9251174 -7.31748 5.6654944 -2.227862 -0.4988411 10.000271 -0.71349216 1.2334272 -3.430562 -4.893483 -4.3435054 2.4810278 -1.250859 -0.14336689 -0.6700392 2.4183767 -10.5287895 1.7522315 2.856841 -0.59179443 3.494987 2.2990415 -3.1640625 7.171183 3.5264034 0.76412386 7.6108565 3.715553 5.4131484 5.727702 3.5423284 -1.7986927 3.7155106 -2.4938867 -0.57664025 2.6702552 -9.630962 -4.9100246 -3.378582 -7.2424984 -1.5823637 8.1649065 -5.6178217 0.66813004 -3.5945182 1.1189784 8.467013 2.3218997 -2.6680074 -0.24299966 1.6809864 -4.351796 0.28491604 2.4562168 -0.8725912 1.1321682 -7.0767922 -5.3510313 -0.5669952 -0.86527264 -2.9961007 5.3604465 0.801584 -4.483031 1.5559766 2.469169 6.518603 4.5718865 -1.9349484 -5.450576 0.7794015 4.278345 -3.7148938 2.980081 -6.6551857 -0.7664907 -3.4267495 -6.670657 2.083367 -5.1822414 -1.7382387 -0.48378614 3.723609 2.3359745 4.8246236 2.713309 -1.5250077 2.7228112 10.625801 7.6223726 -6.907977 3.3139348 5.697768 -1.3810107 -1.7898602 -8.517839 -5.892377 -5.7963214 7.2886157 4.787665 -3.5266364 3.3544042 0.7918454 3.2474291 -0.82905924 4.959518 -0.15788145 6.2335467 -2.2101212 0.8581893 -6.9561853 2.3250287 3.9733615 1.1270062 2.4177148	Meloxicam is a benzothiazine that is piroxicam in which the pyridin-2-yl group is replaced by a 5-methyl-1,3-thiazol-2-yl group. A non-steroidal anti-inflammatory drug and selective inhibitor of COX-2, it is used particularly for the management of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, a cyclooxygenase 2 inhibitor and an analgesic. It is a benzothiazine, a monocarboxylic acid amide and a member of 1,3-thiazoles.
135760586	0.22061151 2.821382 -2.3465166 -2.4269614 0.42258027 -1.783989 -3.4193642 2.464188 -4.998889 4.7269435 3.5291376 -4.959758 1.7336615 -2.6612444 0.2631693 -4.1550026 0.19947964 -1.4493558 -6.5641613 2.3970392 -3.5619745 -1.438627 -3.0407567 -4.9542575 -1.7024506 3.607468 1.7272573 3.045068 -1.590494 -5.51319 -0.93868434 -0.8217421 -0.5871222 4.3495913 4.093081 0.36328715 -1.6493734 3.0055552 1.0211753 2.1321363 -2.694235 -2.5596242 -0.7227762 -0.8069565 -5.0612793 0.035563037 -0.18919396 -0.77045095 -2.8580966 2.0512817 2.7709577 1.067561 1.3512343 1.5260488 1.2780747 -0.59795165 0.8248032 -0.9571617 -0.40525362 -2.7157743 0.6554751 -1.1670665 2.6449616 2.8954883 -1.2069536 2.0080533 2.31918 1.0587145 -0.7254974 0.0020019636 1.4777933 2.925204 -4.2375264 0.3885417 -2.4215124 0.079399645 -1.6140301 0.6268659 1.3429391 4.3986273 -3.7274785 -1.9257351 -2.5122612 5.2096767 1.8336083 -1.7369508 0.11311698 0.73812747 3.9100924 -0.6004345 -0.65310013 0.20154947 0.07879156 1.6087651 0.046670884 -0.096198216 -0.23167007 -3.3162165 -0.42859638 2.7082975 2.7958286 1.8991265 -1.5856571 -0.15714705 0.22054803 -0.35026675 1.1788169 0.4585978 -0.76749295 3.81643 -2.8033834 -0.041464865 -3.5262973 0.29627392 1.4305469 -1.1116936 1.5387684 1.2111384 0.20708972 4.902855 1.89957 -1.49797 -1.252279 0.9983437 -0.4691164 -3.9312456 3.0514426 3.7179956 0.072115496 2.333513 6.450169 -3.449112 -2.1368778 3.0260065 1.9310098 -2.7220178 -1.1915371 -0.20701933 5.886833 -0.049413078 -0.6180789 -1.1210588 2.9278457 3.0754714 4.089171 -4.6153383 -3.165773 4.6207423 -4.5144444 0.41187122 1.8229231 -0.4220604 0.012275707 2.079756 -1.0224321 0.22433804 2.8104253 3.7754977 2.195993 -1.8927107 -2.4830117 -0.9308872 -1.2248857 -1.7674844 3.2812152 -3.1805599 3.6075706 3.2312372 -1.8593704 0.7805674 -2.8904486 1.1051425 0.24121174 0.14773473 1.4415369 -1.3263781 4.577813 1.5866404 -4.5271287 -5.546871 3.7313263 -0.69055253 -0.9278036 -0.35820535 3.7159982 2.3991792 -2.250108 -0.65020365 2.3303435 3.0516455 4.403191 4.503706 -0.9879337 -0.5458743 -1.8056815 1.8278558 2.6591933 1.9878243 3.4200752 -0.080478705 -0.5205307 -2.9707031 2.1530385 1.7456796 -0.24364257 -2.4491644 1.0643182 -0.19244075 0.91494036 0.9642796 -0.79055065 3.0715213 1.7296543 -2.0781105 3.6269135 1.082784 -2.737759 1.5159034 2.2347856 1.4931905 1.5038522 0.16394654 -1.5562234 1.2070574 -6.8297706 2.101883 -2.9529006 -0.8604266 -2.2649052 3.369595 -1.2982323 2.2956464 -3.281558 -1.4697926 1.1527771 1.0777198 3.0798733 0.29539734 1.1257861 -0.78730065 2.3893292 -0.9925083 -0.18561329 -0.3543928 -1.2144443 -0.57554376 1.494553 -1.9654593 -2.2384658 2.2197647 4.278331 0.14547798 2.1245408 3.354195 0.06608079 2.0029724 3.3627164 -4.228145 -0.15106216 -2.0363157 0.4622861 -1.9494717 -1.9866084 -1.6389116 1.6343249 0.3314357 3.314654 1.9608855 3.9751635 -1.1073962 -4.755434 -0.0022441447 1.5864038 1.3074306 2.2893336 -1.5611503 0.1771676 1.0925747 0.8567394 -2.5443196 -1.544861 -2.1457007 -1.6670218 -0.268213 4.1276884 -0.9063968 -1.6036366 0.81122464 1.4645667 -0.018652469 3.5903213 -1.2573986 1.5483655 -0.06669036 0.6090848 -3.670863 2.3319483 2.3582747 1.946345 2.0783176	Alpha-allenylagmatine is a member of the class of guanidines that is agmatine in which one of the methylene hydrogens adjacent to the primary amino group has been replaced by an allenyl group. It has a role as a Brassica napus metabolite and an EC 4.1.1.19 (arginine decarboxylase) inhibitor. It is a member of guanidines, a primary amino compound and a member of allenes. It derives from an agmatine.
44263318	5.9340887 5.6019096 -3.522927 -4.6198564 -5.8936815 -7.169544 -4.70534 -0.7139021 -0.045158237 7.6455917 5.8382063 -10.352699 -2.0215144 10.820058 0.9581819 0.9472383 8.118028 -3.2399476 -8.850858 6.233625 -9.987162 -8.673011 -8.728277 -4.475489 -9.106748 3.025771 1.2079446 18.441998 -1.9869388 -5.901548 1.9877223 1.8326865 -2.652079 7.9007096 13.292611 2.2095675 -3.1114802 4.352138 -6.2479787 3.1083 -6.335433 0.036101058 10.795298 -2.1334283 -4.7142496 -3.8727634 3.950332 -0.8303584 -1.7976222 7.050606 6.359551 -2.679476 4.6487737 1.1860332 2.7031195 5.4088807 2.4244301 6.0727158 -0.7946063 -1.7327557 3.961828 -10.69815 -1.3787161 12.164604 -3.3670225 -0.49052113 4.349198 4.714541 3.0410287 -4.234468 -4.3320336 4.4155474 -8.341353 -2.3689272 3.6776721 -6.776958 -3.5128238 12.646438 5.609291 5.91058 -4.440328 -2.0993772 -2.1297755 9.053825 5.4004064 -8.19356 4.4960437 -3.6950197 16.494696 -6.231594 3.204945 -2.4248848 -3.3624344 1.6289408 -2.8369691 6.6750646 -1.9387697 2.5759876 -4.574581 -0.7048256 2.3885317 -9.396592 -9.1068945 0.146249 4.6386867 4.544394 -9.726603 -6.0142865 -5.620019 9.284225 -8.873987 1.5433222 0.96806747 -0.32295126 5.7019753 -6.7209077 -1.2169954 1.2655598 6.6813607 10.425868 4.3566294 4.543434 -4.699227 -1.9457216 6.682695 -13.006535 12.140699 7.708122 -5.63233 7.3732505 7.937419 0.27885428 -12.8481455 2.7238588 9.633236 2.0480804 4.9589305 5.2922187 12.896577 7.006086 -9.178219 0.6410526 -0.20761475 6.9630346 2.1163185 -9.191058 -7.52512 6.749641 -5.293004 0.3918141 -4.5500827 -3.8854473 -9.185231 5.026912 4.7882876 -4.132595 6.712389 5.751005 8.536376 -4.075359 -8.074937 2.417334 -7.2248435 -6.3762836 -11.288053 -3.259496 10.190914 3.358837 -4.450871 -2.4180293 -1.6500671 6.5432377 0.98000073 2.8630188 -4.48552 -5.188145 1.7639159 11.128856 -6.482719 -1.8585631 -0.39575633 5.6954713 -7.9970207 0.23416372 6.6578684 1.8449675 -2.0803876 1.5636231 3.2197948 6.2931585 7.9548745 9.284085 6.4025 -8.129351 1.3846482 1.6469213 8.232325 2.2009792 3.3289266 3.9670787 2.3576944 1.1650615 7.3097982 9.514907 3.602778 4.664872 5.1074023 -1.1258152 1.6868273 6.092818 0.70716345 -2.9435897 -6.106687 -6.3142414 2.5534728 3.0900135 -0.13045573 -4.643323 0.80624044 1.2352711 4.2177167 -5.4529576 -5.829694 1.9356071 -3.56372 -7.269686 -3.8350527 2.173729 -2.6719797 6.8490086 1.0114352 -0.22459623 3.1615155 -2.599696 4.520453 2.7234116 5.3572865 0.64635557 -0.41374442 -8.43503 -8.165398 -1.2434783 -3.9768152 2.8363326 -4.4466915 0.123954475 -0.4843955 5.140981 -4.3291006 -4.826304 5.2345705 1.6226578 -2.4669466 3.5264585 -0.97198874 7.210757 6.6287036 -4.292536 0.59264976 2.6802897 -6.476602 0.9208944 -5.086153 1.7674196 -4.5322084 -2.228795 3.299501 -2.3518343 7.060114 -0.7112487 -1.6275549 -3.6825826 -3.5897408 8.366305 9.253113 -0.7192212 -1.1244011 -1.3291411 -2.067215 -8.15951 -12.38748 -2.6375284 0.33921033 1.3445392 3.1025717 -8.10289 -11.496098 -1.8685751 11.335446 4.2935824 5.7107396 -1.2397466 13.511921 -1.8640587 -5.1444135 -15.734935 0.87165695 -3.319032 1.5623493 6.9800377	3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional carboxy substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol, a cholestanoid and a steroid acid. It is a conjugate acid of a 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylate.
53355687	6.499141 3.6113029 -2.0124993 -3.341721 -9.523528 -3.1386867 -4.0380692 -2.7680268 4.4061203 10.095959 9.707965 -5.932518 -1.527164 11.660198 3.353837 0.28627086 17.365446 -2.8875053 -10.5630045 5.297655 -3.1129436 -14.912714 -12.991825 1.7534914 -10.298112 0.4710766 -0.15976888 16.459963 0.7217356 -9.234618 2.8076084 0.31925565 -2.9510715 6.4023175 14.231746 -1.4743633 -0.990416 7.8062406 -3.1413965 -0.9270379 -6.899999 6.012495 18.497934 -5.2085643 -0.7960072 -3.527779 -0.3447367 -2.0672216 -4.884692 3.6242812 9.406332 -8.256454 4.3106523 0.7277547 2.6760535 13.155833 -3.411286 11.0931635 -1.1394353 0.27804568 10.834243 -7.5750523 -4.824093 19.213463 -5.8201756 -1.9198445 4.8456454 3.183185 4.497169 -2.881603 -6.362864 1.0317701 -9.556041 -2.1649618 6.18546 -4.2848625 -1.7144992 13.484136 5.363186 7.491076 -6.695853 -2.6667142 0.66943365 12.129317 3.5614455 -8.864275 4.087859 -6.5677195 14.992483 -3.5450974 5.7946754 -0.5925101 -5.928213 3.6448164 -3.896303 7.4785466 -0.5701738 1.275659 -7.6342506 -4.05172 4.3136234 -13.642472 -9.431629 0.29299664 7.206181 7.4296722 -8.031659 -12.512795 -6.111723 12.058317 -7.679615 6.2630663 4.044521 -1.6795158 10.808782 -6.7705073 -0.24214917 -2.3894174 6.8699045 10.54469 0.100847125 5.151234 -4.0486794 -2.4748635 11.169966 -14.529762 12.027554 4.63263 -3.307471 10.665728 0.37874037 2.3455365 -17.42434 6.8781652 14.868581 4.9355516 4.4488955 3.5758836 15.802725 9.108452 -6.4157953 -1.1469958 1.647849 6.478759 0.947852 -11.375572 -9.834317 6.634485 -5.0926876 -1.77991 -8.950077 0.22875367 -8.670317 4.8484483 8.5249605 -2.2404711 6.0803037 7.125776 8.285596 -5.4883943 -6.2022324 2.2426405 -7.340977 -3.9033914 -14.567595 -0.8877635 14.81488 5.1740823 -10.696182 -3.8089752 0.98926735 7.1325245 1.1475691 1.1668463 -4.7506304 -3.776954 1.350299 9.881941 -2.9342546 3.694774 -5.8877754 4.453215 -11.914233 0.14174733 6.521376 0.4526422 -10.268455 4.6805825 2.7594225 1.2587938 11.3945875 6.8109136 5.784301 -7.773204 6.9329414 0.38273478 13.39669 -2.05202 4.4585485 4.3202033 2.3179824 4.238229 5.039215 11.576896 4.3080516 4.1977034 8.758856 -2.9443386 3.3297534 6.943205 1.24373 -1.86107 -6.4253774 -10.413719 6.448605 1.3216761 0.33647868 -5.1679764 1.9439275 7.636485 7.4525766 -4.793452 -6.2499638 0.2754258 -3.5478282 -8.984926 -2.8883955 3.203703 2.132102 9.322885 -0.64082444 1.7068232 6.342894 -5.243664 2.8531868 5.3950152 1.5161675 0.777645 -6.345544 -13.895113 -3.868234 -0.21053046 -9.286466 2.9999888 -8.802835 -5.5435224 -0.6063362 7.1918344 -6.7426476 -7.854428 4.5437665 2.3470564 -1.9236395 2.7912312 0.8475093 9.355506 5.2703395 -4.782937 3.3168397 -0.93920517 -10.586724 0.8608555 -6.350323 -0.553149 -7.481971 -6.573102 1.4130667 -1.9739618 6.9698887 -4.0888677 -1.7374418 -1.3659928 -4.7321396 12.969991 8.439456 -3.7319243 -4.4065533 3.7772741 -6.2322326 -7.240395 -16.09237 -4.131189 -3.1917815 3.2234192 -0.9438677 -8.300611 -15.352435 0.040330335 12.118679 5.3800755 6.83411 -3.909038 16.658962 4.4397354 -5.2905607 -15.644876 2.7083738 -4.2772236 3.5564237 8.675279	Breynceanothanolic acid is a triterpenoid of the nor-ceanothane-type isolated from the roots of Breynia fruticosa and has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heteroheptacyclic compound, an epoxide, a terpene lactone, a monocarboxylic acid and a triterpenoid.
119058162	0.6367747 6.8519015 -3.1079624 0.72054577 -1.0706846 -5.7785463 -6.185362 0.24491566 -1.311672 2.4008524 0.41144848 -2.140185 1.5978127 3.6014948 3.192312 0.5158059 2.2869678 3.3845344 -3.3029196 3.42578 -3.172554 -2.0146167 -0.0858993 -4.2625756 -0.9307227 -0.1454252 -0.8347005 3.2012227 -2.3766925 -3.005187 -1.9639826 -1.5944566 2.9503307 4.683105 1.0676528 3.5144582 1.1825447 2.017095 -0.87477404 1.6815214 -1.3433192 2.6762598 4.2412176 -3.2366796 -0.3568321 -2.2062294 3.087027 -0.7132259 -1.601758 0.3857969 5.6608844 -1.5359583 2.8595495 1.8951056 -1.623655 -0.46948996 -0.88632023 -2.6984332 -2.5322134 -0.26982796 1.5525548 -1.0982561 -1.9816135 2.7748911 -2.0408492 0.16939083 -1.6487023 4.400151 -1.6197422 -0.24818179 0.32801473 4.421587 -2.884077 -2.7900326 0.58411264 -3.8661156 -2.2278852 4.6779466 5.0676656 6.662245 3.1613503 -3.3861012 1.9806703 3.7107954 -0.37435025 -3.0158138 1.4154028 -1.7719815 3.8746514 -1.4337647 -0.3495782 -2.2069058 -0.14122604 2.577644 -1.3974942 2.9022155 -1.319083 -0.5890719 -5.7021985 -2.3370428 -1.6960714 -4.266246 -4.9410977 -1.4326074 5.201314 -0.36530215 1.387814 -4.5657334 -1.1377985 1.5702826 0.47672635 -3.863487 -3.1873546 -1.0007757 5.6064487 -2.416685 2.7055342 -0.10734009 1.7782421 3.160857 2.0870497 -1.7240326 -6.088946 -2.326826 7.5614843 -5.661107 6.9675155 1.4911088 1.1296809 3.1198456 3.5686955 0.29393283 -5.6901665 1.0252422 7.2773457 3.0399442 -0.08799729 -1.8381449 1.5469354 5.353138 -0.6025645 -1.3295884 0.22323938 2.545293 6.537514 -2.3505492 -2.0101192 3.1048093 -2.355549 2.6419613 4.813762 -2.693704 -9.79199 0.29960006 -0.33972588 -1.224251 5.356207 0.84084994 1.064672 -4.652035 -1.3216907 -0.045121975 -4.6915855 -0.32328483 2.382392 -2.4794767 7.9134912 3.3431077 -5.004539 -3.8107262 -1.9765868 -0.019967303 4.932439 -1.263113 2.9600122 -1.9689503 1.6133934 2.348411 -1.4547254 3.5826776 3.1112523 -1.1288649 -4.4896903 -3.3895447 3.7645254 -3.9193373 -7.003947 3.7665744 -0.06890131 -0.25338042 7.4027314 1.0944924 -0.259955 -1.5537428 -4.688233 -0.5558125 5.6155033 -1.2907821 -0.4281443 0.35450482 0.45217445 -6.8031726 2.1348517 4.5344133 0.6257979 1.7510971 3.0444942 -3.7511814 4.368746 3.3644598 0.7462764 6.0816274 2.572874 -0.13089305 5.3160305 -0.45720124 -2.41873 -0.4807299 -0.15504077 -4.246468 3.9375298 -7.5391207 -3.0999038 -3.2589264 -6.016162 -3.1771827 2.4403014 -1.9688265 1.2275388 -2.347209 2.0616465 6.8331623 2.7174065 -2.5357566 -0.16298771 0.33853465 0.3322171 0.5233504 0.17122118 -2.006413 0.4019618 -4.8209195 -4.079685 1.6449606 -2.630778 -4.6871605 1.7271396 1.0870026 -3.6148863 -0.073740244 4.6440787 4.434353 -0.07516764 -0.40515506 -0.26101667 1.8946667 4.1380243 -4.325122 0.36267623 -4.237263 -2.230316 -2.2025616 -6.385722 0.5201062 -6.609028 -2.153843 0.42363358 -0.53417945 1.3561492 2.8771553 2.1183357 0.6065799 -0.32486323 5.730778 4.5431952 -3.3122306 2.671451 3.1702392 -1.5619185 -1.7364962 -5.13258 -3.7626002 -2.2125502 4.096401 3.3101583 -3.4421728 -0.18437156 1.1940142 2.3307054 -1.1832355 0.84549934 -0.38822058 6.3384194 -1.6348238 1.1958592 -4.103449 3.3993149 -2.8951492 0.38406056 2.9874866	(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid is a member of the class of phenazines that is 1,4,5,10-tetrahydrophenazine substituted at position 1 by a carboxy group (the R-enantiomer). It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate.
60141294	-1.8660345 0.90874845 -1.6177082 -5.065656 -1.728096 -5.7098584 -5.2759094 2.2335799 -2.644439 3.0684311 8.605458 -3.9259596 2.6232471 3.6690567 3.1959958 -3.2103355 10.84817 0.43611065 -12.241827 4.4397135 -3.531216 -6.6120014 -1.4475741 -7.844128 -1.4996884 -1.9502757 2.4733095 11.510345 -3.8796935 -8.639126 1.7512534 -2.310816 3.1146607 10.006234 3.0571573 6.4276843 3.5647404 4.45243 0.6902666 -0.4213663 -3.976035 4.778713 3.2372487 -7.786657 -2.34721 -4.9890847 8.918356 -4.0967846 -1.920883 6.043044 11.144153 0.15951675 6.92617 4.848469 0.38340425 4.0833397 -1.5929699 0.6519735 -4.215934 -2.7419145 4.8777905 -1.9588392 0.5371271 6.729071 -3.467424 1.9813005 5.6793413 1.3778685 -1.0126882 3.8005872 -0.9878878 4.695325 -9.419702 2.2953744 -4.731142 0.8188849 -8.776303 4.5047717 8.856049 9.476693 -2.152191 -2.6894035 -1.758196 8.273762 0.4494527 -5.5745378 1.0360074 -2.7941978 11.749868 -1.2980412 -3.2367415 -7.1844726 -2.8800468 6.6063333 1.7660165 4.6139703 5.2316732 2.0799737 -6.7420444 1.5557554 1.7609135 -5.3288584 -4.6398873 -1.7142049 2.1222816 1.5302646 -4.2461734 -6.769262 1.2063627 10.251178 -8.635869 -4.9931364 -5.8286657 -3.9656851 4.091861 -4.1121454 3.0276246 3.6145322 1.8198342 9.0271225 2.0518045 -4.531949 -0.4609677 -1.7405044 11.528659 -10.535358 11.78191 7.485477 -1.4672422 7.695159 5.3946247 -0.8991659 -11.868008 6.357511 8.526945 3.0882885 -4.7768283 -3.67156 6.608309 8.108303 -3.724074 -4.13506 1.9604049 3.8517582 11.711573 -13.424442 -7.538513 5.3750772 -10.310726 -0.5143377 5.2980165 -6.2328386 -10.99493 5.543834 1.0888479 -2.1193044 1.6588204 0.9148635 3.1925128 -7.981746 -4.1969066 -1.3035524 -7.3510957 -3.4573956 2.2185376 -2.9512987 15.159539 9.652993 -8.1896515 -8.0934925 -0.58087385 3.2970493 7.152807 -2.7329016 3.6329548 -7.620161 7.903279 6.083934 -9.616619 0.08598165 8.164475 -1.1945543 -4.586997 1.641785 3.4732785 1.1381644 -10.440004 4.4351926 -0.6642218 2.6355102 10.28201 -3.5273058 -0.026986808 -4.0339403 -0.41414925 -2.6136615 4.2911353 -1.3328428 2.832384 -0.29998413 1.3162249 -8.569343 2.8089674 4.462534 -3.7397559 1.2808663 1.61615 -1.3384771 6.3563523 2.7495167 0.059952676 8.4762945 0.185548 0.38025582 8.144378 4.919706 -6.182526 4.744097 0.9878891 2.4707892 7.517495 -7.239826 -10.118565 -3.9573998 -8.012159 0.701003 6.171413 -1.1715844 1.8003407 2.0923321 0.6858487 12.371785 -0.29521397 -4.1866956 -2.3782408 2.9609249 -2.310075 0.8956788 -0.9425059 -5.319541 4.39035 -2.1384044 -2.7208898 -1.9411983 -2.1137528 -1.9254134 5.547623 -0.9291785 -8.413636 2.4552631 3.595279 10.668752 8.443601 0.2470398 -8.190892 1.8173354 5.8531194 -4.99333 3.616551 -6.302063 -2.9822628 -1.52451 -6.3771257 0.28306532 -6.8882074 -2.6483266 0.91152 5.1956506 5.447603 0.45753342 4.442564 -5.289668 3.2628717 13.592705 13.089555 -8.717249 -0.002724871 10.362169 0.08372155 -0.088639945 -15.8067875 -7.925776 -9.019521 8.578594 6.267585 -2.1138093 -0.22834246 -2.6064043 8.657134 0.8999539 9.714506 -0.25741893 13.674345 -3.4678535 -0.10275248 -11.610187 0.97762007 3.9651885 3.228582 6.2356586	BPDZ 711 is a member of the class of chromanes that acts as an inhibitor of histone deacetylase class III and exhibits anti-cancer properties. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of chromanes, a member of phenylureas, a nitrile and a carbamate ester.
45479679	3.202967 7.112087 -3.9118028 -20.167652 -9.198325 -6.4118333 -8.181084 11.578013 -8.497822 18.190416 16.43771 -11.502892 14.303958 6.8500075 8.075464 -17.10882 9.423793 2.461008 -26.672949 -14.070394 0.5101955 -12.177847 -10.13388 -20.852257 -9.949758 -1.9659746 6.3436794 35.444763 -12.148518 -14.936419 -4.66156 -1.3008673 5.7351313 4.598932 21.837074 10.949961 -0.67214805 11.8748665 0.43466842 0.6042409 11.516036 -8.595274 -0.28041658 -16.822226 -18.64935 9.185118 0.9961042 3.661384 -4.0877094 9.388357 17.80144 -8.803312 19.783596 20.018991 13.015066 -7.8389816 -7.0397367 -7.4815645 -3.8883026 -15.197446 12.104981 -14.633073 1.9068607 24.128628 -8.193974 9.04058 6.725426 -8.51266 18.981783 -1.3571893 11.093174 9.705189 -25.27417 4.8996606 -7.777874 2.2828455 -15.0781145 5.4820204 9.517992 -11.245848 -13.894429 -0.6486577 -6.9889193 8.500543 3.7554517 0.40976936 4.5649486 -4.15953 15.417464 -4.8407555 -3.1746223 8.66753 21.496977 2.1177802 -1.5174116 -0.34394574 14.588151 0.22328779 9.357273 -3.0874226 8.118816 -0.7440208 -16.343336 -9.990795 -12.743964 9.732917 -1.7494102 -5.1143737 14.388248 11.114293 -9.315873 5.4771123 -24.719995 -3.4722822 -5.6605897 -7.8782835 -10.542414 6.3751984 13.299365 26.490042 22.204073 2.7881691 17.340912 9.553195 4.222175 -34.691086 20.017181 21.248415 -3.2724934 20.009872 13.906454 -5.4137754 -20.550577 13.298664 20.301716 -4.9862814 -0.6578993 7.2834897 40.855827 19.694769 -15.338687 0.6396309 -3.4416752 16.201214 13.585637 -51.830994 -5.3077188 8.98902 -30.916048 4.8911614 -12.266042 -0.62262815 -34.175297 13.298872 9.644312 -4.077138 13.627869 27.901712 36.0193 -13.742969 -32.492344 9.865304 -6.270165 -21.098928 7.319042 -3.0423331 3.0927458 22.805332 -17.48157 6.5391984 10.306182 23.51246 -3.0092232 8.2565365 -13.6551 -8.301771 26.843414 19.778559 -10.831891 -14.452286 0.33059445 1.5986551 -17.284113 -2.7880232 18.900225 6.604872 -10.413493 1.5208158 1.5317622 5.946571 0.9259224 30.544823 9.610262 -8.513083 1.4200159 3.3436565 16.428047 1.8094932 3.8105228 10.478468 -4.523658 0.9219564 11.937651 12.77904 -2.4149046 -5.313708 6.378263 -8.204304 7.8323326 2.6249678 -15.338268 8.211027 0.9642888 -21.420496 9.283963 -6.692401 7.1486716 -2.31031 20.375093 -4.0212326 -1.2415775 21.045597 -16.82298 10.583306 -29.033228 12.973766 -8.108911 5.617699 -1.8107928 6.103605 2.2748039 6.2984333 -10.353246 -13.934029 8.535378 3.150413 10.375939 -13.776338 -9.52516 -18.267792 -2.9188285 9.214137 0.6484371 -9.857609 -3.557976 9.021725 -0.3231346 0.81259423 -7.431756 20.087751 7.376713 -2.6554558 1.7358694 2.4830525 4.177663 -7.016011 12.517188 -14.662616 -7.311132 -7.1630087 -3.3834686 -23.662998 -9.425935 0.08568691 2.49449 15.635085 8.618892 7.4258904 10.859837 -6.545258 -11.266906 -4.979808 11.587407 6.845233 1.4412928 17.750294 -0.7186047 0.49725625 10.268463 0.31515214 -22.637579 21.075384 -16.092659 -5.223137 15.07392 -3.5982966 -2.5981648 -5.062945 23.53669 17.756983 20.45323 9.585761 11.8473425 5.9668827 -0.31880918 -13.048636 4.2053986 11.501781 6.8368287 5.642262	Trans,polycis-decaprenyl phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of trans,polycis-decaprenyl phosphate; major species at pH 7.3. It is a conjugate base of a trans,polycis-decaprenyl phosphate.
441093	-0.7788334 3.7065978 -2.4522877 1.0786831 -0.37900236 -1.9603232 -5.767742 -3.0403337 0.19356729 0.23073412 1.7555563 0.99808466 -0.7587441 1.3036735 0.93687737 2.635958 2.1940892 -0.41639453 -7.865989 4.4322033 -3.618981 -4.336088 -0.9909603 -0.16491675 -2.9117587 1.8866732 -2.6987472 3.3406641 3.3832252 -2.1545925 -2.7499275 -2.843247 4.1618004 5.901701 2.9893653 2.387824 0.52622294 1.8457406 0.97482735 -0.04737726 -3.7087667 -2.439186 3.703825 -2.2656164 0.08139709 -2.9854498 1.0880532 -4.606135 -3.414919 1.7468829 3.0858788 -1.122991 6.2693815 -0.02836731 4.8405304 5.594632 -4.6622386 0.6106276 -3.7446024 -0.16205432 2.1652815 -0.8541299 -0.14383774 4.740955 -0.6076127 0.7539375 1.8152322 4.6132145 -1.0734844 -0.18859279 -0.115641296 5.879243 -0.7911732 -1.6940805 0.32354864 -1.3683991 1.6333002 2.221808 3.8262167 4.148991 1.0270505 -0.5734727 1.6686187 1.3641741 -0.42654964 -3.6441765 1.9471544 1.4197595 5.0607667 0.21846056 1.6110468 -0.79512835 0.067457914 1.4795212 -2.9529598 3.4690187 -1.9036876 1.8521503 -3.1464984 -1.1480781 5.315793 -1.4944743 -4.5361357 -0.3805462 3.2783587 0.37924892 0.28016067 0.21994886 -2.00147 3.7114015 -1.4706199 -2.540139 1.0325531 -3.0243754 1.3300142 -0.7492011 0.5063511 1.1816354 -0.5234024 0.36171827 1.473072 -4.7919908 -3.3702312 -1.6827191 1.9606546 -2.7228918 4.237333 0.19269659 -0.9068925 1.5149112 2.1337633 -1.7875745 -4.8174157 5.803567 5.0804844 2.78156 2.6774378 -0.3147957 2.3182814 0.13681081 1.959419 0.6303692 1.0095803 -1.4006048 1.7889724 -3.6932943 -3.3537815 4.322695 -2.7245612 -1.266291 0.27547142 -1.1936814 -1.3626864 -0.11299741 2.368836 -0.09037091 5.621793 -0.4744318 -3.2447128 0.016366571 0.09392256 0.16412681 -2.84528 0.2734651 -2.0139592 -2.4848032 8.252834 1.761457 -5.48995 -1.1421832 -2.1555684 0.4979177 2.748292 -2.1736445 2.1312506 -4.0651827 1.579238 -2.7182288 -0.086033575 1.0633667 0.036956027 3.4293091 -3.0618434 -2.8706548 2.0704162 0.43964103 -5.9586816 1.3443929 1.0698259 -0.7541772 5.1844025 2.102653 -0.47317064 -0.29299527 -0.2925902 -0.3255116 4.1645594 -3.8640115 -0.22608872 -0.1849242 2.0075684 -3.9720266 2.619637 1.4850178 2.4271595 0.52424365 -0.22442271 -1.3775606 1.6670405 0.33145487 -3.6731045 4.6452303 2.7145643 -2.0548868 2.875079 0.35898697 -2.6676335 -0.49011353 -1.3709784 0.6441935 2.950097 -6.455041 -0.07709035 1.2243721 -0.32145876 -2.9012518 -0.8819401 -6.977298 3.4889367 -0.378273 3.3341768 2.7886012 4.801241 0.6761858 1.0090001 1.4925655 2.2103288 0.23004025 -3.626052 1.462774 -2.4403012 -2.4017484 -0.5018645 4.3785415 -4.0268445 -2.6357105 2.8956375 0.27808058 -4.2733765 -4.097351 -0.33437747 1.5468513 0.17014794 0.7274963 -0.078884706 -0.7423537 2.023077 0.7814832 1.1825569 0.45358518 -1.3458884 2.926698 -0.14393166 -0.1242508 -2.5956187 -4.293237 0.8295515 -0.025309294 1.2049835 0.56088346 0.3660897 -1.9625944 -0.48580077 2.7433624 5.6617403 -3.8540637 1.0345912 3.7406878 -1.3837805 -0.54583967 -3.9208426 -3.6840465 -0.14737801 3.1399565 -0.15732013 0.23108545 -3.165754 -0.4857719 -0.16981007 0.005430579 0.2783888 1.733486 1.4294648 -3.062348 3.2443519 0.31665015 3.3647532 4.197779 0.07266102 -0.073755175	(3R,4S,5S,6R)-1,3,4,5,6-pentachlorocyclohexene is a chlorocyclohexene that is cyclohexene which carries 5 chlorines at positions 1,3,4,5 and 6, respectively. It has (3R,4S,5S,6R) configuration. It is an enantiomer of a (3S,4R,5R,6S)-1,3,4,5,6-pentachlorocyclohexene.
56927903	-0.11960154 6.3300943 2.0149384 -6.3301287 -1.8242166 -9.2615185 -3.0336623 4.2607026 -3.264102 2.380812 5.4931912 -8.858602 -0.8689004 -1.338654 -2.5008726 -2.7800586 -2.7334003 -0.63638616 -10.7829075 4.06836 -8.627531 -8.079742 -4.578114 -8.798222 -3.1314797 6.0617833 3.5950449 4.3469934 -3.6377656 -7.8491626 0.148527 -5.778187 -0.7434437 4.9840493 5.1401706 5.437272 -2.9290721 7.6858535 -2.9809008 8.055642 -4.895177 -3.7321842 -1.3686913 -1.3243396 -6.3719635 2.132622 -0.65629613 2.9442358 -4.0723796 6.5521593 6.372046 2.2169702 2.1102858 3.5580993 4.8144355 -1.4580386 4.300198 2.0997682 -1.6647325 -2.7674952 -0.8948154 -5.7953005 5.7456517 6.4721045 -1.2034255 1.161796 4.3256474 1.5996027 -1.5721383 0.94002795 2.2186232 5.095776 -4.9605494 1.3201877 -4.488886 -0.72212136 -3.2883124 1.3891232 0.83287966 4.505427 -6.753589 -5.408753 -1.2105837 3.6324248 3.2023282 -4.763596 2.9015129 5.327399 7.5647693 0.013816416 -0.56358254 -1.1960957 0.0120681 2.546609 0.7170503 3.99363 0.9040208 -0.4406721 -2.7446954 2.8613727 5.156277 2.2006342 -5.398292 -4.8037047 -1.6615522 -3.0808516 -2.9992437 3.813887 0.40927455 3.094672 -3.4214756 -3.3654227 -5.405537 -0.29136625 4.511406 -2.5586782 -0.9038962 2.5333686 3.3768997 6.458828 4.781883 1.8988416 -7.8729577 -0.67604005 1.1400424 -5.481061 6.555399 9.342656 -1.8047845 1.9447314 7.725181 0.8053312 -4.4864783 3.911462 7.455949 -2.170223 -1.0587215 -0.15994254 12.6905985 -0.8313246 -3.4058673 -1.0230498 1.641391 6.4755154 9.241756 -10.352823 -2.014942 5.961589 -3.2210672 1.496059 2.5243533 0.6801095 -6.787009 1.5010662 0.4284331 2.185523 7.9407926 5.6615224 6.8504553 -1.4798434 -7.0834494 0.8067928 -2.8425798 -6.1862698 3.773208 -2.97686 8.556087 1.8520732 -3.018713 3.5767028 -1.0342067 5.679918 1.9134505 -1.7491989 -2.32393 -0.46422648 11.568611 8.521791 -7.39478 -11.608979 2.1353889 -1.4784957 -6.914229 2.3144543 4.686261 1.926426 -0.402029 -0.17525128 5.366582 5.124417 4.698381 8.2086115 0.2233504 -2.2389104 -1.5976351 3.1039824 2.3692708 3.685899 0.7938796 -2.7914228 -4.1228633 -0.07613009 3.9265935 3.3497968 3.343356 -2.8470144 0.493905 1.7135726 3.2905927 2.2188573 2.64228 -0.76635003 0.18804589 -0.7629669 0.41054913 2.7063758 -6.0348163 -0.38121748 5.3054333 -1.8094139 -1.3334733 3.0426085 -2.1582906 4.6510544 -10.485639 -0.40246394 -3.431085 2.37232 -6.0651855 5.487679 -0.59094036 3.6796222 -4.8597593 -2.149292 4.0796604 -2.4307811 4.7728796 -0.4707647 -2.5410058 -1.512219 1.4423064 -0.82761294 1.022073 -1.5752857 6.226244 -0.37564683 -1.9528621 -1.1944735 -2.7178667 3.7308679 7.280026 2.89225 -0.7124427 4.876257 -1.664317 -1.9882613 4.929287 -5.665882 -0.5734364 1.0425947 2.6754444 -6.1443686 0.40101457 -1.3548176 2.2139764 1.9147435 4.019841 0.8199368 7.099411 -5.2646613 -0.5907543 -0.12950128 -0.27894795 2.0724297 8.43102 5.322031 -0.9607667 -4.0063043 0.32437167 -0.76317644 -3.32296 -0.81499064 -1.2397892 0.15399481 9.883101 -1.1393965 -1.0819439 1.8119732 6.2230816 0.94095635 8.4222765 -0.6456208 7.2786417 -5.6683593 -1.0251511 -8.732784 -0.85240674 1.0268569 5.6399975 3.889182	Fructosyllysinate is the glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosyllysine. It is a conjugate base of a fructosyllysine.
46926150	5.0997114 9.807823 -3.6604707 -22.161875 -9.280907 -8.879164 -7.909963 14.617701 -8.104791 20.491838 19.571152 -12.828854 15.227668 7.9208617 9.090773 -19.934652 10.237652 3.1483312 -30.661585 -14.533608 -1.4713814 -14.771803 -12.52456 -23.131779 -12.466438 -1.508314 6.665987 40.2473 -14.342491 -17.137863 -5.812314 -1.6079412 6.2127085 5.8556857 25.565294 12.410107 -0.0651977 14.153169 -0.22852604 0.6796405 11.357774 -9.071 -0.7191941 -19.878084 -21.861517 10.7211075 2.0151136 3.6319127 -4.8719864 8.985749 22.166998 -10.303035 23.04241 22.554018 16.273582 -9.5362625 -8.126875 -8.76102 -6.020456 -17.597126 14.171436 -16.726553 2.601792 27.334473 -8.5489235 10.131077 8.152822 -9.735673 22.257778 -1.8958027 12.672471 11.5002985 -29.960445 6.174348 -8.397359 2.5226312 -18.556812 6.2912335 10.8293 -12.305061 -15.411254 -1.6809492 -8.12414 8.789798 3.5983384 0.48280448 6.6395264 -3.546363 18.131407 -5.6674066 -3.5892446 9.74626 24.11966 2.0312088 -3.3605616 -0.046380654 18.020723 -0.24602574 11.956831 -3.1619651 10.551061 0.47747755 -18.898003 -11.199615 -15.035352 10.184482 -1.8600737 -6.3675914 16.868698 14.156764 -12.054862 5.43037 -27.805882 -3.4263766 -4.489766 -7.475231 -12.074809 5.935911 15.825265 29.257338 26.3319 3.0217648 16.404388 11.0823765 5.2548585 -40.52577 24.014545 25.11643 -3.099377 23.8598 15.967359 -5.7277246 -24.004078 15.436783 23.963139 -5.4631023 1.4163786 8.297601 46.670002 22.39388 -16.549686 0.30226052 -4.4196243 18.785906 16.800455 -58.586773 -5.1113505 12.44839 -35.397957 5.4293876 -12.406545 0.2787397 -39.700882 13.913479 10.938381 -3.809568 16.119291 32.807095 40.74497 -15.280502 -36.08838 11.644796 -9.03826 -23.429302 8.862128 -4.5263896 4.6083407 25.34385 -21.226252 6.995544 12.593016 27.705616 -2.8195977 8.321885 -15.935091 -10.01311 31.884935 22.486473 -10.191638 -16.163982 -0.50746036 2.349591 -19.61638 -3.508365 20.50323 7.3886104 -10.946593 1.5892186 1.9580363 6.251906 1.291681 35.655014 11.204744 -9.451299 0.3298628 3.6199765 18.982544 1.40869 2.970034 11.532668 -6.9412103 0.13576698 14.20479 15.80832 -1.4730779 -4.986819 6.581567 -8.598668 10.021248 4.5291667 -17.094048 8.378189 0.524587 -23.288391 8.999808 -7.5969014 7.7852864 -2.1917117 24.583117 -4.076789 -2.2125263 22.976517 -18.888529 12.050688 -32.47905 13.063206 -9.241619 5.906158 -2.1900902 6.714541 2.296208 8.046693 -11.252333 -15.9081135 9.542931 2.8600101 12.921081 -16.431656 -10.878754 -20.639116 -2.4633768 10.296724 0.9810427 -12.093062 -2.4411604 9.68936 -0.37418792 0.91535693 -7.6463118 21.874819 8.496462 -2.7479541 2.6955914 2.87267 4.970887 -6.7449574 13.571898 -17.128733 -8.41993 -7.7762055 -3.2864885 -26.19729 -10.050102 -0.85025734 4.185753 16.463585 9.109448 8.159652 12.378592 -7.992558 -12.643474 -4.6048975 14.144036 6.0992136 3.2169251 20.506338 -0.71349514 -1.4597714 11.381582 1.1563451 -23.456217 21.969038 -19.417854 -6.0643797 17.63114 -4.8295965 -2.5909917 -6.7179704 25.714716 19.113195 23.511486 10.780003 13.352165 5.548525 0.4093269 -14.915753 3.2764716 13.689209 8.116576 7.2536883	Tri-trans,poly-cis-undecaprenyl diphosphate(3-) is trianion of tri-trans,poly-cis-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a tri-trans,poly-cis-undecaprenyl diphosphate.
91853759	-5.2879953 34.1339 14.880522 0.6424724 5.1764917 -78.03291 10.482008 3.0067039 46.859352 16.583471 0.54195285 -20.582947 -34.87422 27.9488 19.48461 -11.39884 20.128206 -29.146084 -93.546 45.95289 -23.81223 -57.099743 -45.173203 -18.778093 -39.54998 10.31273 7.936527 24.091185 4.854595 -22.686422 6.276982 -3.6475093 13.136923 33.55649 66.34691 0.30447593 -15.54842 40.091274 7.69329 -2.232429 -43.97034 17.196316 -9.612612 1.9177463 -15.713478 1.7989529 -0.6349345 22.656906 -4.5243845 74.15217 30.164467 -11.73878 37.041737 7.2614803 60.34746 -0.60504264 -15.231285 33.06539 -17.66049 -10.275445 17.200754 -29.33908 5.2537937 26.372902 -22.030796 -0.08127028 14.564527 14.312025 0.33536607 -27.564009 2.737837 19.101246 -39.42636 20.486181 3.4880142 -20.887722 -64.440315 44.41488 -5.2196283 9.809557 -31.855131 -28.073065 -19.102503 8.87476 16.381287 -7.224733 37.815372 11.314157 30.65641 -15.036808 -6.0068183 -2.6215017 1.2367213 10.437898 -7.950576 -18.278803 37.97766 8.190295 4.1174655 -13.6023245 37.695347 0.90324783 -53.44603 -3.0163689 31.504309 13.814419 -0.11067924 3.8678496 9.822625 20.633324 -28.266054 21.352598 14.127503 -6.953516 55.79562 -33.692066 -17.341381 15.517204 40.289146 28.945402 38.05513 12.209661 -51.04317 -12.544538 23.707615 -74.58425 62.048813 31.944288 -45.251915 32.82309 1.5856465 15.620865 -45.803795 61.230335 84.34469 16.82331 25.769318 -11.766747 57.062946 51.779408 -28.1586 0.48098463 12.651961 16.696259 85.36559 -29.81901 -28.863928 63.83022 -48.82886 10.94498 38.481274 15.806255 -39.803635 12.218084 -2.6416414 27.111961 70.00279 41.230206 74.436676 -17.492725 -67.69214 4.6169343 -36.79846 -1.4435498 22.563053 -12.307654 108.32126 27.321918 -40.913967 -1.8167295 32.136543 42.957577 33.451035 -11.593312 -12.144115 2.7874665 51.60198 44.276375 -7.2225747 -3.8945262 -40.433666 8.777518 -37.381294 -0.74252623 8.505997 -12.500776 15.203107 -32.84783 11.280135 -6.7795405 25.170504 22.570848 11.104617 22.607485 3.0634072 30.354498 7.4841433 2.3784664 2.7877624 7.320636 -1.6722994 -7.9596977 24.235157 50.016674 22.973698 -1.8048859 -10.373773 2.2840724 -0.3806036 34.288296 9.701233 -9.933767 -30.45968 -14.67764 -19.960966 31.452782 -9.158623 4.0828166 23.502863 -23.280083 -12.527733 -7.085124 -1.621668 35.965454 -15.017462 -39.11646 -38.180187 10.548422 17.777203 15.213251 1.5130384 11.71225 9.893129 7.3418026 -10.906455 4.1878943 45.00963 -4.808918 -50.606274 -23.935465 -12.25131 -6.182161 -2.3426843 -8.53055 34.943596 7.843091 3.0630062 -29.279688 -6.639903 -8.447299 12.237478 12.4142065 -22.625074 20.39937 24.174404 34.991817 -2.3327339 -58.80063 -25.90347 14.565015 -27.793043 -23.07392 9.943572 -4.254948 10.788317 -17.718273 28.485867 17.022892 33.515633 -8.829586 3.6824412 6.1234818 7.480248 -3.7634504 59.245796 55.951202 -6.3725247 -31.816675 26.713095 23.777027 8.025184 -15.959738 2.883383 -0.10502328 35.82892 -36.571884 -19.173439 -17.783594 43.91288 10.331257 16.764235 -24.801682 63.617874 -5.957918 17.905832 -51.9492 -12.767023 -12.001505 31.850233 17.104738	Alpha-D-Manp-(1->3)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino nonasaccharide.
86290101	-0.73501205 3.652935 -1.1514393 -0.60192364 -1.7298677 -2.8876693 -2.736737 1.8444035 -1.8020558 1.2127132 3.9991446 -3.2090662 0.88751423 3.8356504 1.4756464 -1.6772099 1.4820378 -0.15475126 -6.0938497 2.0911238 -2.6599298 -2.2859306 -1.1398002 -2.4025528 -2.2507386 -0.29659373 0.09711691 3.8142116 -1.4285617 -2.3939009 -0.2557877 -1.0162448 1.1358924 2.1648958 2.5072331 3.6221907 1.1609001 0.9269215 0.26044455 0.34443933 -1.0644071 -0.3652312 -0.19852327 -1.7816097 -0.93387365 0.37929413 3.2812164 -1.5079361 -0.65975016 1.5474193 3.3181362 0.20852 1.5107538 1.635519 0.36976725 0.57369494 -1.6479688 -1.3246158 -1.0934416 -0.35749495 -0.46291423 -1.3853174 0.38456264 1.7713106 -0.82691264 1.8319274 1.3974825 0.38965964 0.043493137 -0.57500136 1.2230746 0.9356254 -0.5767942 0.7152525 -1.3452266 -0.28485227 -2.7698352 3.5426729 2.6241012 3.3147006 -1.0883837 -2.6857524 1.4065043 0.31303856 0.12313941 -1.8654429 0.19779694 -0.6079199 3.385031 -1.485081 -1.0966518 -2.444387 0.33346617 -0.20382783 0.39537048 0.70361465 0.63430166 -0.6833711 -2.0341692 -0.051121805 0.58809716 -1.8408972 -2.6422496 -2.3698993 1.4710743 0.34178448 -0.36256263 0.13909347 1.5168965 -0.46983382 -2.1431904 -1.164169 -2.0030746 -0.9847348 1.6462017 -0.94960535 -1.1441594 0.7241499 1.5964901 2.753168 0.9801099 0.8835149 -1.963422 -1.1056691 2.1612675 -3.1789656 2.2510557 2.957929 -1.776666 0.41432807 1.5703288 0.43663695 -3.1075687 0.63963926 2.955673 0.33760035 -0.7767572 -2.68999 2.207791 1.9916288 -0.0950083 -0.06393573 -0.15453073 2.826189 4.315584 -3.2580357 -0.8468062 2.1933868 -2.068898 -0.7175161 2.9002364 -1.4991802 -5.082876 0.77575076 -0.37022194 0.36866328 1.7338846 1.1159683 1.0433844 -2.5196164 -1.4174519 1.4373422 -0.17270723 -1.2162132 3.646832 -0.35002214 4.6173987 1.6207511 -0.94162434 -1.0104853 -0.36138308 2.455799 2.0657945 -1.5371683 -0.33170536 0.12995803 2.9672716 0.5499355 -1.2221011 -0.60687965 0.8680628 -1.3341033 -3.9384463 -0.45002338 0.56599164 -0.0030885637 -2.3777413 0.44373578 0.8358233 -0.08484961 2.3617465 0.8086519 0.57104117 -0.4185969 -0.59187084 0.6437828 1.8728876 -0.7014118 -0.1660226 -0.22634086 0.10395807 -1.6748836 1.1120144 1.5754331 1.4967141 0.5747539 -0.091162525 -0.9644914 3.0393965 0.8363894 0.6778452 1.8539083 1.297843 -0.010034725 0.9654326 0.1670635 -0.052885234 1.3559986 0.34399715 -1.255713 0.5790645 -1.9369231 -1.544399 -0.22986194 -2.6392057 0.3810935 2.0273848 -0.7688931 0.060665324 -0.41430366 1.2154144 3.4291403 1.4502745 -0.35598582 0.25321537 -2.0046105 -1.0435506 0.008134954 -1.3540932 -1.4053235 -0.19471721 -2.7179053 -1.1877682 -0.31341603 1.7705091 0.050863028 -0.051466256 0.20529836 -2.5307913 1.8217261 1.5620933 2.366175 2.453823 1.257848 -1.1181585 -0.92494833 2.2134392 -1.9570832 -0.07514644 -2.0166855 0.39195755 -1.8172402 -1.8789092 0.5460198 -3.0171814 0.40682164 1.0482016 0.42949036 2.1791027 1.2120314 1.1960067 -1.0741055 -0.81557286 1.8100169 4.0874753 0.13399976 1.6359855 1.8166316 1.0074329 -0.23825975 -4.1206675 -1.2101527 -2.1269321 3.7130687 2.982336 -1.1810266 -0.112666704 0.46667108 2.8132086 1.4789808 0.6286217 0.020309195 3.6157212 -2.021433 1.1157947 -1.4617783 -0.41839406 0.20072788 0.86039007 0.829646	2-(dihydroxymethyl)-5-formylfuran is a member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively. It is a member of furans, an arenecarbaldehyde and an aldehyde hydrate.
5271565	0.7891896 1.8984973 0.4667422 -2.7253528 -2.0821426 -4.8678184 -2.1555383 -1.4768142 -1.2806389 1.4178689 5.6964912 -2.5992281 2.5787036 1.5452042 0.8436199 -1.2944336 2.6525648 -0.71334517 -4.6388583 3.7122345 0.23839444 -1.8314533 0.7020569 -3.125022 -2.8914301 -1.6817899 1.894612 4.509574 -1.1374985 -2.3737528 -0.2704937 -1.4152433 -0.9010259 2.8587286 3.1984444 1.9414552 -0.3947256 2.4276314 2.1213982 1.6360683 0.60303843 2.3756723 -0.9047857 -2.0508459 0.09285 -1.8236556 -0.7993615 -1.0503998 -0.051905736 1.8286537 3.2518985 -0.38764766 -0.52937317 1.851694 0.8710879 0.4490096 -0.19171162 -0.09502129 -0.48213017 -1.2129165 -1.198536 -0.23943597 -0.6421007 3.089943 -2.0015793 0.6787026 1.5131081 0.87783194 3.2037382 -0.50180197 1.3075407 1.7739891 -2.9036176 0.4137054 -1.8311465 -1.3602226 -5.716881 3.7319205 1.3599737 4.4211955 -2.7377934 -2.4278784 -1.5791907 2.6626134 2.373685 -1.5161341 -4.127399 -1.174172 2.8799655 -0.48626816 -0.99963933 0.6290283 1.4817464 2.8937328 0.11489203 0.009834468 1.5122483 -1.1537969 -0.5582133 -0.9178034 1.6089027 -1.9450938 -1.9944818 -2.0001645 -0.49307448 1.9183204 0.18619762 -4.638157 0.20775606 2.0067108 -0.5615766 -1.6457856 -4.529212 -0.9228531 2.3151326 0.0561492 -0.8431462 2.5582008 0.5319499 0.46109265 2.8370423 -1.341363 0.94343483 -1.3792931 1.7633774 -4.6379137 3.7146897 1.4204614 -0.93574154 1.9148841 0.9950913 -1.4623559 -3.8913298 3.6494951 1.8210533 0.72550064 0.43869448 0.4489931 4.1728745 3.0508823 -0.13481937 0.1460077 -1.793424 -0.10352975 3.669838 -5.3597317 -1.7153336 2.3082883 -0.45240584 0.4738304 -0.58257365 0.6007379 -2.433035 2.0822892 0.8960988 0.5941472 0.23044252 1.7187496 3.9679227 -2.9919522 -4.64924 0.98211586 1.1159443 -1.3680499 2.193393 -1.5231472 4.4058213 4.626955 -3.8305764 0.26306286 1.293614 4.800608 0.27142686 2.5928295 0.24499461 -0.45410383 3.266121 2.6752026 -1.3082066 -1.5679984 1.9145808 -1.0576226 -2.8292792 0.09409194 1.1758808 -1.0098537 -4.09883 1.2125359 -0.25887108 0.91862565 1.2969803 1.3847495 2.4501803 -1.4522876 0.61534446 0.7959114 5.4533553 -0.85108405 1.3538349 1.0646807 -1.4097748 1.1515855 1.2660431 2.5983865 -0.67245036 -1.0900435 1.3690152 0.5994032 1.7533143 0.8380941 -1.048166 -0.1562896 0.84528977 -2.2970567 1.4964501 0.5471491 -1.4699543 -0.885128 1.383262 0.9400169 1.4007711 2.678979 -2.6859157 1.9666665 -2.452548 1.7241018 -0.08676314 2.3910923 -0.8729794 0.5020586 2.622049 3.361617 -1.7253447 -1.970726 -0.2713021 0.024287736 0.18486443 -1.604168 -3.1336899 -1.4350281 0.043703258 1.0465171 -0.12038408 -0.8375101 -0.65345424 -0.38951108 -0.94531685 -0.058291346 -1.7503618 0.16565321 1.0964077 0.76721054 -0.26476622 -0.83039427 0.31892762 0.15993966 0.6131344 -1.0611061 0.37189656 -1.4858316 -0.4402057 -2.4158986 -1.5853046 -0.4179166 -0.27087072 1.2927917 1.5277894 0.99347305 0.4645852 -1.2594509 -0.6594766 -2.1985965 2.027815 2.7876036 -0.063428774 0.48722515 -0.015102044 0.76028126 0.97786814 0.16348168 -5.3375907 2.2251644 -2.6960506 1.6035614 0.9013235 0.82389706 2.7954454 -0.9553016 0.95986414 -0.25345856 2.5699942 0.12889922 1.9468027 -1.6450999 -0.30380383 -2.5575411 -0.36760795 -0.85623443 1.1900338 3.5289092	Dimethyl maleate is a maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with methanol. It is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. It is a maleate ester, a diester and a methyl ester. It derives from a methanol.
132282527	6.0327187 9.258893 1.2869587 -5.381159 -1.6838846 -7.468001 -6.6159306 2.6151838 -9.582543 8.617673 12.240964 -6.3243895 4.730168 3.875329 3.1693344 -6.083377 7.0895042 5.5399733 -15.442045 4.935658 -1.3992362 -4.958729 -2.5453598 -8.68825 -7.402034 5.227854 4.607369 12.24687 -3.788998 -7.605444 -0.17579448 -4.2364173 -3.4142387 6.026163 16.356739 6.695519 -0.3215216 7.7002335 1.2176276 3.1845317 0.85234374 -5.5508194 -0.35272735 -0.16015312 -7.5571485 3.65531 -1.0630537 2.0389807 -2.2234657 3.367385 8.039434 5.203387 6.099404 5.5246687 1.6724637 -4.956227 -3.673929 1.0363963 1.9161448 -4.9516797 1.2781721 -7.745265 -2.1260154 11.104619 2.4216735 0.37513134 3.2638783 0.685322 5.863964 -11.223782 6.0476017 -1.6967683 -5.637634 1.2685568 -0.4558103 1.3796556 -5.877998 9.318993 2.5909824 3.280393 -4.3216233 1.0891631 1.9480337 11.451472 2.3616555 -1.1303291 -2.8869786 -2.0892897 10.145422 -7.4229736 3.9196184 4.3157644 8.53287 -2.0040817 -3.0541127 -0.44523647 -1.3464127 0.36558148 0.7642917 2.3974779 4.798326 -0.2682081 -6.6720695 -0.82827187 -4.9440255 7.7421637 -1.1950094 1.2133868 4.3048105 6.205099 -4.6510725 1.3916683 -10.426625 -6.333121 -0.016650256 0.02431947 -7.8099947 8.188497 6.6911364 9.914225 13.003543 -0.13244706 3.7535255 1.5666848 9.89926 -19.973444 10.845205 11.497658 -5.566893 9.786467 8.987599 -5.6809945 -5.6198444 4.8050466 9.9718275 -4.758853 4.088654 1.0126352 12.386078 5.8405933 -1.8676618 0.25351527 4.1973658 5.6766863 10.040566 -14.128662 -5.2758303 10.452722 -8.755418 -2.8090816 -1.3647513 -2.2183888 -10.266049 3.393512 -0.38145941 -0.74316853 0.5142691 9.335773 15.100283 -3.2356803 -12.792405 6.9788938 -0.8855998 -5.0362425 9.599409 0.5288641 5.6634817 12.823462 -4.1173534 4.256052 -0.4665546 9.522211 -0.05006898 3.8715618 -2.5181587 3.1148138 12.719255 3.4046516 -5.344425 -2.873103 1.1296507 2.676276 -7.879625 -1.279722 6.2729015 2.8731537 -5.114932 -3.247981 3.038153 5.5502963 3.166967 10.632545 1.6786507 -2.2471018 4.2764316 7.070918 7.9166846 2.849913 7.2977476 3.8001704 1.7142663 2.2261527 1.3614639 0.94526905 3.0264635 -5.914544 1.339437 -6.966161 3.0484738 -3.2665014 -1.818895 3.3333027 7.5276456 -9.78874 5.2177415 -3.5766797 1.7161222 -7.131427 5.836705 -4.3348923 -2.9878004 9.087687 -6.0415225 4.347706 -14.277274 3.8928509 -9.533699 -1.0862807 -3.7398076 6.0161037 4.5776 1.6600109 1.127628 -3.762764 1.8819866 -1.179125 7.8929086 -4.185948 -8.502923 -9.7761755 -4.4568696 -2.6940334 0.3302496 -3.9760227 -0.24161243 6.0585027 -2.4857833 -0.84061795 -4.8075304 9.336531 8.927997 2.0900788 -1.2944832 2.2596006 4.600647 -4.384323 10.00543 -2.9742494 -11.117215 -6.493569 3.2435544 -6.697709 -4.149173 -4.263089 1.073638 2.2100468 9.7966 -3.4922938 9.0367365 -1.6913083 -6.0634885 -2.535349 1.2113154 1.2873518 -0.9857774 13.040922 -0.91024375 2.3919199 7.1008544 -4.6614957 -8.497896 7.057872 -3.2242138 2.4814186 6.616822 5.87641 -0.20095374 -3.0702603 8.899015 8.34831 4.9576173 1.0035855 4.8826485 -0.04258596 2.9562728 -1.8954223 2.0645285 1.8176258 3.177331 3.2266467	(7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid is an epoxydocosapentaenoic acid (7Z,9E,11E,16Z,19Z)-docosapentaenoic acid in which the epoxy group is located at the 13,14-position. An intermediate in the specialised proresolving mediators It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoate.
91862423	-0.5412666 5.401013 2.1760378 -0.27351105 -0.428091 -14.263747 0.5404359 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335048 -7.376264 6.8167863 3.4703386 0.11451566 4.8330536 -5.8650856 -17.758333 8.219983 -4.079647 -10.964178 -8.237728 -3.4654129 -7.3755827 1.7988268 1.0241811 5.2671566 1.9246157 -3.0225885 2.7396226 -0.99299157 3.0363228 6.694302 13.325782 -0.7765759 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952364 2.3502762 -0.67497087 1.5146809 -1.5699369 0.10014409 0.39666212 4.5018044 -1.9016188 15.414293 5.0712247 -2.9604726 7.0861135 0.22778574 10.022839 1.1750826 -3.0089846 7.777829 -2.6367712 -1.1115576 3.4116182 -6.357154 0.16432613 4.996045 -3.8729384 -1.7793304 2.9170115 3.8652372 -1.1532451 -6.9385023 0.2761819 3.2820728 -5.74551 3.303668 1.6769509 -5.1550107 -11.5618305 9.177495 0.14846963 0.98677653 -5.8509264 -5.845757 -3.2314641 1.7705346 2.8349094 -1.703927 6.72294 1.0605913 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.79756767 1.1505305 -1.8160192 -3.201917 5.727886 1.83897 -0.18520994 -3.3552313 6.6668367 -1.0396099 -9.955624 -0.8123578 9.087671 3.437172 -0.9154456 1.8997759 1.2058558 2.5961125 -5.328588 4.320577 4.4402523 -1.588664 12.001199 -7.656433 -3.7024076 3.8020866 8.330018 5.4156423 6.8072605 2.124624 -8.801074 -3.5976233 4.2130747 -14.001405 10.092952 6.27787 -10.238258 5.2891355 -1.4398397 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946516 10.015042 -5.3307385 0.603624 3.3390121 2.5110633 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.264697 2.156281 -0.113364644 4.6722903 13.991565 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.616837 -0.45595405 3.0260868 -1.6807263 20.497828 5.0868115 -7.1629133 -1.3658766 5.8895893 8.266325 5.8334947 -2.1897256 -2.2215672 1.3541539 8.050971 7.976346 -2.394207 0.445884 -8.412935 1.2269809 -8.281725 -0.0415096 0.973337 -2.6934457 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.9580412 4.874256 0.2977135 6.3661575 1.5044874 1.233397 1.5821553 1.1576041 1.4895543 0.009337017 4.2301254 9.445969 4.5205555 -0.32026294 -1.6298763 0.15865262 0.031869125 6.067811 2.2066548 -1.6321406 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.28914225 0.018240072 2.7114751 -5.6156077 -1.0715353 -2.6662428 -0.511101 7.2859707 -2.2033134 -7.7584596 -6.551376 1.8627273 3.6862774 1.2904809 1.3951467 1.310062 2.6919453 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.4018717 -3.6738205 -2.2958236 -1.8177826 0.2472216 6.9155107 2.0941486 1.0049824 -4.1320863 -1.8529093 -2.3237858 2.428402 2.3124208 -5.580207 4.7987785 5.146044 6.4511976 0.41060445 -11.20477 -4.998458 3.5316172 -6.3629084 -4.0652924 2.0251515 0.021512847 0.7446603 -3.2730854 5.152135 2.7190125 6.547726 0.13080625 0.9979304 0.5940475 -0.19151601 0.29277378 11.654606 10.529102 0.02047409 -5.2062483 3.9324453 4.8011913 1.0244032 -3.1845365 1.3031197 0.34256095 6.616689 -7.392769 -5.4024096 -4.20241 8.56161 2.997042 1.861571 -4.7428527 13.633677 -0.8220173 2.6260965 -11.273514 -0.8736186 -3.797534 5.5342727 2.739456	Beta-D-Glcp-(1->3)-beta-D-Xylp is a glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is a beta-D-glucoside and a glycosylxylose.
11554659	-3.5162647 8.135405 -1.9935507 -6.798558 2.970006 -10.003214 -10.381423 4.334938 -5.5279374 3.4644723 12.513006 -10.841241 3.68881 11.72976 8.340297 -3.3629196 4.287656 0.59634554 -15.284 10.374179 -6.362837 -2.302159 0.40943778 -11.0046 -0.2678582 -1.3724928 -0.34838676 11.639999 -4.0402126 -7.4386606 1.7532334 -1.3919833 4.964799 7.1635575 -0.92812383 8.112501 3.6609585 6.2635484 1.5850952 0.21669446 -3.2757607 6.86781 0.6330812 -7.9647717 -0.28007618 -8.295888 11.796761 -7.9486933 -0.91301835 5.9501066 12.480221 -1.3377225 5.5108504 6.052969 -0.8279431 -2.0782242 -3.6034856 -6.280204 -8.065998 -0.88662344 -2.2004552 -0.105941884 -2.6191041 4.13088 -2.751818 1.3268913 -0.7998491 -0.030091576 -0.9214464 5.2386384 0.76486194 2.9084487 -5.662316 2.895475 -5.898498 0.3151463 -10.50397 8.819132 10.656305 12.758241 1.1089122 -6.0999904 1.1326153 1.9374211 -1.2600847 -2.8202887 -1.5102291 -4.675261 12.349675 -3.0756173 -5.1870093 -8.376928 -0.65745616 4.226393 3.9824982 1.8666532 3.5510883 -1.5002843 -7.4246798 0.42299297 -3.4549801 -6.987358 -8.557197 -3.866075 4.5930214 2.070258 1.128791 -12.839493 2.399117 6.25018 -5.900716 -5.979257 -9.107069 -2.5684583 8.645171 -5.007432 6.604112 4.1603503 0.45101833 7.356976 5.156268 -3.712708 -6.322143 -2.2568927 14.579187 -12.022129 12.167938 7.5155787 -1.8901217 3.4689355 8.805017 1.2429045 -13.358957 5.645314 9.950313 4.6844106 -4.579255 -7.9342823 3.4612622 10.024635 -3.9245594 -2.3812282 -2.4799912 4.7590284 14.605003 -12.036177 -2.4685767 2.5345843 -9.73737 4.0645537 13.020359 -5.7783904 -17.85818 3.9001245 -1.7754138 0.2464063 5.6265345 -0.55931246 2.9767787 -12.961406 -4.8979297 -3.379193 -8.587202 -2.1384692 11.479168 -6.7659864 14.661015 9.393816 -6.427597 -6.148329 -0.080825344 -3.0080237 10.276012 -2.0128148 7.0542016 -6.2691383 7.0171266 2.4537096 -9.34737 -0.19467807 11.716712 -0.44885075 -5.322566 -1.0852258 6.9657593 -0.430215 -11.7842 4.8702745 -3.1396844 1.3221793 10.661599 -5.9647927 -0.7283793 -4.5782857 -8.136095 -3.8083854 3.4803019 -2.6616926 0.569214 -2.1130872 2.1365373 -12.638416 3.7641487 5.3435545 -0.38621166 1.601442 -0.6881485 -1.3962507 10.496566 6.70385 -4.5108395 11.332104 3.8799543 4.1903486 8.98768 4.3782086 -5.9986176 7.90201 -0.54253376 -3.827274 6.5450215 -13.078925 -12.921338 -3.995881 -11.917023 1.1686509 13.109794 -3.6381514 1.4170729 -5.136293 2.1007767 16.900717 -0.58604324 -7.069226 -4.111462 3.1227746 -4.0282097 0.61554325 1.3672812 -0.44035777 3.7239523 -6.63157 -3.2537954 -1.9830194 -1.4600805 -4.0279393 6.6267385 -0.9225422 -7.852532 4.729453 1.2318801 9.193295 11.560976 -2.1386287 -9.157247 0.51782936 4.3314557 -7.304678 2.6603332 -9.516336 -2.925899 -5.4336157 -8.279816 5.985659 -9.785246 -0.6079483 -4.8133464 4.1984615 0.6763657 6.683972 3.9899805 -4.2647877 4.598921 12.222313 16.427916 -11.019132 6.420182 8.877589 3.2118328 -0.25941312 -12.555311 -12.364548 -10.301796 10.911757 7.5088134 -4.1814985 9.124629 -2.245412 6.6273837 -4.0354533 4.350136 1.694726 10.5236225 -6.3728447 2.9320354 -7.1591425 0.09562212 1.7908938 1.3310708 7.728262	Ki11502 is a member of the class of quinolines that acts as a receptor tyrosine kinase inhibitor and apoptosis inducer with potential for use in treatment of leukemia and colorectal cancer. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of quinolines, a member of thioureas, an aromatic ether and a member of benzamides.
51351679	0.19768858 -0.7780509 -1.4022754 -0.342825 -1.6535571 1.0045936 0.98733664 1.8817749 0.91749716 2.1935096 1.7168695 -3.7660055 -1.5245693 2.0981033 -0.5093564 -1.4263868 4.05524 0.44291192 -4.4126005 -0.5697714 -1.027196 -4.447701 -2.8098934 -1.1476501 -1.5424432 1.9054732 -0.21863717 5.63767 -0.10641428 -2.9892623 1.1637741 -1.8626937 -0.056185078 2.9070148 3.4681184 0.6959971 -2.0412772 2.7440016 -1.6077757 -0.48535195 -1.1094806 -0.17988393 2.7217562 -2.7957323 -2.3893957 -0.7438212 0.26807836 0.16702336 0.5618516 1.7739401 2.0846286 -1.099721 2.7672827 3.2733247 -0.52440304 2.219112 -0.8426621 1.0348872 -0.1563447 -1.2234107 2.0743725 -1.8404901 -0.5820346 4.2166376 -0.14183664 -1.6349956 3.1478653 1.1450905 1.048488 -0.044096157 -1.851367 -1.4740466 -2.9325547 0.025482416 1.25886 -1.7015197 0.36256212 3.9776945 3.1799111 1.9113542 -1.0886772 -1.0274731 -0.28617713 3.594581 0.75643754 -1.7272637 1.1491355 -1.3603946 4.601499 -2.2623684 1.3545859 0.85496545 -0.10172082 -1.5979878 -1.6480669 2.0889602 0.82217157 0.8869283 -0.062342174 -0.03511393 0.9489801 -2.4139225 -3.1836045 0.04366479 0.79481584 3.4004288 -0.8596866 -1.827013 0.09767856 4.499853 -3.060009 1.5413107 -1.2596631 -1.4822646 2.2680452 -0.6975421 0.406971 -0.26257747 2.7303996 4.306104 1.5970349 0.96686536 -2.275441 -0.57554007 3.1161046 -5.3998723 4.134383 1.4082996 -0.76092714 4.1643143 2.4430661 -2.304789 -4.0790453 2.1160696 4.4871197 1.248496 2.640689 1.6300062 3.9721305 2.9538126 -2.101358 -0.691615 -0.7801485 2.4638917 2.4629748 -3.2911751 -3.3704944 3.8231413 -2.8155131 -1.9404281 -1.3203881 -0.99812627 -4.205074 0.68499756 0.5907878 -0.97239804 2.3322737 1.654866 2.6413321 -1.2410862 -2.4484298 0.41959193 -2.7798932 -1.9327059 -0.6310119 0.033736676 4.3964014 3.7231715 -3.6766744 -1.5391572 1.1874671 3.551885 1.8854483 -1.1623212 -1.5909523 -2.477722 1.2857167 2.6816406 -2.16105 -0.42594206 -0.49689114 1.2734735 -2.4230182 -0.7465616 2.1431963 1.1119283 -2.7530541 2.166446 2.2035823 1.393384 2.111443 2.3122087 -0.020191446 -0.7280584 0.8470186 0.17650862 1.8878121 0.8886325 1.5844953 1.3799148 -1.3093314 -0.4331482 1.6319416 3.729854 0.15322311 -0.8068327 1.1668552 -1.2066023 0.20088653 0.6835295 -1.201514 1.0103084 0.45606613 -3.3790147 2.5725615 -0.48690626 -0.8820957 -1.1035105 -0.06712491 0.5844508 1.7831767 -2.1265457 -3.1044493 0.95749867 -3.7268212 -1.5736632 0.034723625 -0.51067746 0.23336022 1.4542142 0.94424736 1.6074752 0.52843326 -0.9872834 -0.22206524 0.5751265 2.084757 -0.10693129 -1.7748544 -3.2579393 -0.2102896 -1.8000076 -2.5392592 1.37219 -0.67989326 -0.6533001 1.7303923 1.323746 -2.8327413 -0.45242408 2.594604 1.2748421 0.23298918 1.330341 -1.2424405 1.6645081 3.0308158 -3.649631 -0.37523913 -2.4248433 -1.3559463 -1.6327546 -1.499471 0.03197418 -1.2944586 -1.007165 0.73959243 -0.6300194 3.2145889 -0.938469 0.6977938 -2.6747277 0.1744513 3.8686604 3.670034 -0.048102707 -0.55911934 1.6079223 -0.98078 -2.6593442 -6.059515 -2.0727744 -2.881863 0.9333196 2.0100229 -1.7420576 -3.082395 -0.11521121 4.617573 1.8627788 3.1802642 -1.2089506 5.8851666 -0.034169223 -0.23729122 -5.23857 2.512063 -0.28792816 1.1854037 3.3793113	3-(3-bromopropyl)-5,5-dimethyldihydro-2-furanone is a butan-4-olide having a 3-bromopropyl group at the 3-position and two methyl substituents at the 5-position. It is an organobromine compound and a butan-4-olide.
91666425	9.491213 16.514746 7.3214583 -19.982368 4.8496795 -13.372483 -9.234715 16.310661 -14.3855 13.136958 19.950464 -18.644543 7.7199454 -8.009409 -2.5219595 -13.323582 1.6246495 17.860033 -27.079254 -0.06403004 -13.423228 -9.651414 -0.006052565 -34.53336 -10.326715 19.860418 2.9565036 27.162722 -17.856113 -17.781086 1.1555955 -14.344265 -4.900587 16.687336 24.137796 16.851822 -10.136518 37.666286 -5.592233 18.571938 -5.514536 -23.688305 -3.240306 -9.743548 -28.586565 2.4635797 -4.242552 8.379587 -4.6747565 14.816956 22.876766 10.778474 18.535973 15.545525 13.753467 -21.617615 2.4666855 -3.6665463 -0.38293266 -10.995012 -3.0020976 -27.77332 2.509852 34.292305 15.258324 2.537951 1.3959911 -5.445866 14.441948 -8.123535 1.5673007 -2.7594285 -15.793722 15.448438 -6.1661534 3.7889142 -7.356659 17.871572 6.913609 5.24605 -18.193186 -4.562998 0.9924192 19.528488 4.8748913 -0.4896496 8.37015 9.482753 34.402237 -19.45797 6.6269355 16.81881 19.264482 -3.311445 -1.9200287 -3.6754537 7.970451 -2.2178466 16.253138 18.398865 15.365636 13.33658 -14.647997 -2.2542088 -25.440973 13.032011 4.834524 -0.83211565 11.386814 27.273994 -15.014248 11.649949 -26.463114 -4.8143597 3.3373554 2.090747 -9.294195 10.649608 16.81495 25.755827 34.923443 7.110343 -13.837304 -0.93401605 14.982259 -46.5883 23.765533 33.125988 1.3060415 24.475168 32.63901 -19.981802 -12.383675 13.500813 22.092224 -8.236889 11.911786 7.5114894 38.153603 4.379956 -16.023298 2.0826242 0.7444267 14.004595 30.19165 -44.263454 -11.363254 32.171112 -26.27191 2.6394114 7.218954 0.06952122 -21.557295 7.038704 -13.042562 9.843501 15.511493 30.447718 43.108704 -5.8746185 -31.957245 8.14648 -16.563015 -20.021147 23.62331 0.19248639 15.553704 27.265125 -17.897512 20.188442 12.699565 24.460842 -3.3517995 3.892456 -6.921302 -2.5756392 38.949276 13.875382 -29.803072 -32.359367 3.9206662 5.253852 -12.950121 3.5663898 19.907188 13.244541 -5.678214 1.3232579 13.682294 22.681786 5.467602 38.1271 -5.334379 -2.9244688 -1.0739173 4.742587 7.683893 17.642065 12.416395 5.475378 -19.724281 -2.4717898 10.903679 10.869167 5.665163 -18.247908 2.5174415 -0.23745944 2.9586997 4.0174546 -13.635515 -1.2370951 14.627619 -26.619467 1.8465109 -4.1653996 -15.48454 -6.8369174 27.209305 -8.49882 -9.966205 20.479986 -17.039639 14.039008 -49.98548 7.0453277 -15.4660425 0.89929956 -16.369926 17.641575 3.6611683 7.314739 -14.247887 -16.014475 4.3978477 2.4365919 33.827267 -2.7827778 -13.636313 -1.8880198 -1.782468 -5.6524367 9.227144 -9.062778 8.576749 9.424399 5.2704525 -5.843176 -10.202557 25.318605 19.195496 -2.747877 -1.6549296 3.3965423 5.0179324 -8.587589 20.126143 -21.256254 -18.591248 -13.113884 7.4505234 -16.730663 -3.6122112 -12.69554 17.745134 -0.3656675 3.8307946 -14.19438 22.041428 -11.045878 -14.723578 -8.577708 6.7573366 5.191555 4.036082 33.602325 -10.355358 -13.323314 20.52244 -10.9049 -13.495574 0.37993014 -11.547178 -5.7518444 24.915014 13.139273 5.575685 -8.435081 18.505924 15.551151 23.685507 6.6311374 16.243713 -1.7769912 13.363164 -16.342566 13.001065 2.090775 9.76582 14.315358	N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group and the phosphatidyl acyl groups are specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine.
50909892	-5.0813446 7.211801 3.8796115 -0.8869705 -1.7123014 -27.803198 4.385942 -2.31502 17.390974 8.420154 -1.0254015 -4.9378815 -15.289152 15.37588 9.392232 -1.0314612 14.451433 -12.862946 -39.021317 16.49083 -11.736184 -25.823755 -13.511803 -7.506463 -15.848043 3.8049026 2.2054768 13.88951 1.5457106 -10.052144 4.304346 -2.1370165 3.223649 15.902366 27.850626 0.23048335 -6.1586137 16.00828 -0.72811 1.5590789 -15.822758 6.2018085 -3.4968767 -1.9226282 -3.9769962 -4.2624807 -0.13913366 6.398945 0.6437487 32.48606 10.721627 -4.9032235 17.631895 -1.1523517 24.710222 5.6493173 -7.272697 15.205286 -6.4590826 -2.0706797 7.7501698 -12.438985 1.8906873 12.048593 -8.268811 -2.0250032 7.851397 9.075777 0.98036456 -11.722618 -1.5737274 6.4137826 -20.614098 9.79574 1.2811093 -10.391536 -27.967417 17.086624 1.3446023 6.6743197 -18.65778 -7.8303156 -6.257367 6.7141767 9.319314 -5.449943 11.630903 1.2816805 13.105654 -5.6280255 -4.8445473 0.08918955 0.20371236 5.948968 -4.078555 -3.6032562 11.605914 6.202752 5.505847 -5.9665604 15.1361 -3.876803 -17.220018 0.33497533 16.435547 7.666044 -3.976238 -0.41597915 0.96121347 10.330856 -14.342722 8.276481 1.7813739 -3.9726307 19.623331 -13.608209 -3.9841576 8.657377 15.10893 9.774665 12.509795 5.5556693 -12.994724 -6.608145 8.95714 -32.267437 27.34071 10.988345 -21.074245 14.835362 0.5849096 3.0679963 -20.991625 26.33229 30.826694 6.782702 6.509152 -3.5401914 22.383852 21.581217 -14.479119 -1.962996 3.1224446 5.266913 30.504442 -11.214479 -12.348069 24.022566 -20.811396 2.6127188 11.581884 4.045145 -15.004957 9.182487 -2.4913683 6.884061 25.552555 13.120333 29.677763 -9.41141 -26.957153 4.9177456 -12.779744 -0.32303607 6.2041073 -2.1311955 42.0292 16.126822 -19.109621 -2.4142408 15.581841 21.494081 8.40632 1.32553 -4.482871 -1.5499791 16.695423 20.175823 -6.5478973 -2.789832 -14.184362 1.547788 -15.419265 -0.031868473 0.6314595 -8.141662 0.6241796 -8.307834 4.6400127 -0.15728185 9.155562 8.387048 5.8504715 9.043367 6.5159006 9.120924 2.6303701 -1.0811609 4.2372804 4.0821366 1.3277038 -2.1454227 9.501534 21.803064 5.284839 0.2963838 -4.212393 2.0940695 0.32605043 10.516622 4.470558 -4.8343577 -11.309455 -6.0846505 -8.266351 13.244728 -1.8248557 2.0718288 5.04937 -7.3674836 -1.8726075 -3.554408 0.5365323 12.9750395 -8.619686 -15.985848 -14.504331 5.6045136 8.310805 5.5174813 2.1758666 5.4680495 4.090649 1.6462344 -4.7957172 2.0926094 15.363504 -2.00074 -20.530684 -11.291753 -5.7665696 0.30349255 -2.021737 -3.6093452 13.0202055 5.143673 4.378859 -11.04818 -4.3582397 -7.9059525 6.4404316 7.0758905 -8.784373 12.325307 7.3546157 12.500373 0.6657841 -21.042585 -7.913229 9.774064 -13.468455 -3.8821118 -0.11108661 -3.3951688 3.1782987 -4.2647834 9.715085 7.03974 16.076414 -1.1762438 1.9957795 -4.263297 2.1812534 1.1436692 22.102062 15.019018 -5.682092 -8.223995 8.736412 9.022698 -4.8255477 -4.800412 0.4970352 3.6237156 13.280783 -12.896231 -10.2112465 -8.347314 19.765337 5.9934244 7.152114 -10.004753 27.478294 -5.8512487 2.354044 -24.15563 -4.1459684 -4.1246 10.441523 5.1293683	Anthropyranosyl-(1->3)-Rhap-(1->3)-Rhap-(1->2)-Rhap is a linear amino tetrasaccharide comprising the unique bacterial sugar anthrose at the non-reducing end and three L-rhamnopyranose units joined by sequential (1->3)-, (1->3)- and (1->2)-linkages.
3086461	2.9276698 4.2666707 -1.2975264 -0.55192983 -7.578603 -3.3998444 -5.3668966 -1.1225203 4.7927666 7.171946 5.127729 -1.2510225 -2.3250701 10.092934 3.288733 -1.9575007 13.639967 -0.8438699 -12.787797 3.2901044 -2.3102038 -12.588772 -9.47674 0.4390221 -9.435952 0.627743 0.40664354 14.16964 0.53085995 -5.4318924 2.4715695 -1.8868458 1.3028045 6.772278 10.970581 0.35806805 1.793964 3.8732915 -3.8119369 -2.202887 -4.835519 2.8696847 10.36421 -4.907254 -0.8239206 -6.268053 3.0401638 -2.1361358 -3.0585268 4.698168 6.7703266 -4.753606 8.066712 0.25481474 3.3348954 9.879192 -4.1372843 4.958317 -0.6424035 -1.0368925 8.587731 -8.52037 -2.8767352 13.45595 -2.231883 -2.7817144 6.0028048 4.4953165 3.0815256 -2.4736547 -5.2693276 1.4550039 -6.0393057 1.2239317 5.8944716 -0.67182314 -3.4066548 12.864839 4.891222 5.0433683 -2.887862 0.06227106 3.4257708 6.9911256 0.6583761 -6.033331 5.990807 -4.2982597 12.7971325 -3.7029555 2.8029 -2.2931488 -2.6837234 -0.15177879 -4.3466964 5.041112 2.886573 4.37142 -1.9158227 -2.8321674 3.0217834 -8.052837 -7.043322 -1.109303 9.394665 5.2250934 -2.8375118 -2.4456542 -1.1930306 5.1631627 -5.683045 2.6147375 2.3214233 -3.0801344 9.2505245 -3.6360319 -4.578857 -2.2250602 6.1546917 8.20662 0.6147651 2.4313717 -5.1192775 -1.5266035 6.259655 -13.366955 9.627978 5.0044665 -4.0780725 10.291008 0.72892874 3.2377741 -10.160432 6.0041227 13.913859 2.0800514 4.164708 2.0396907 8.100692 8.21325 -4.606911 -2.2083535 0.8924575 4.972491 3.7305913 -6.716298 -6.769788 5.982426 -7.3451614 -3.4291744 -1.356943 -1.9456487 -9.794287 5.403317 3.272564 -2.025595 6.073486 4.564504 4.9650154 -4.7074084 -4.00655 1.7728068 -5.488164 -5.1651344 -7.3178415 0.76810145 14.166623 5.1080747 -8.263876 -4.3305774 2.4811857 4.6419063 2.2735484 -0.5431369 -4.3466654 -2.8716228 2.8992643 8.317303 -0.9679353 4.7304254 -4.155318 0.503966 -9.198095 -0.29909846 1.786639 1.9116411 -4.3387585 4.206964 3.4685237 0.16612084 5.1460047 2.871988 2.5551174 -1.2978169 5.690371 1.6490436 9.199563 -2.3422422 3.4087672 4.394618 1.5984366 -0.7158618 3.1056964 10.120191 2.5270705 2.918891 4.426501 -3.6614392 2.628901 4.29359 4.273482 -0.35011178 -4.809859 -7.8853555 1.9807138 2.602286 0.7420839 0.9271662 1.0536095 4.1529865 4.8938303 -9.7723055 -2.5762658 2.1574392 -3.1412747 -8.00895 -0.51380956 0.96175236 4.377347 3.5061145 2.5883698 0.72463715 7.4226756 1.840567 1.4526176 -0.17996535 2.0988417 3.9693894 -3.9026172 -8.639358 -2.7644074 -2.7123837 -9.6181965 1.867636 -1.0640299 -2.882404 0.9220745 1.2538434 -6.3575163 -6.769132 4.0191264 3.5599945 -0.31660587 3.9049394 0.008515924 5.936152 1.764549 -3.0026243 -0.28850755 1.4849981 -6.558066 1.6885107 -0.27919418 1.8985571 -3.2712102 -6.1267805 0.67005986 -1.5135157 4.5029163 0.64986104 0.68327725 -2.925019 -3.0627174 7.7127805 11.275805 0.06582636 -2.1945758 4.1866674 -4.451933 -1.8955104 -12.066304 -2.5913296 -3.4565387 6.1599355 3.8105931 -8.17252 -14.234389 -1.2614303 10.573026 4.958767 4.736708 -2.7754316 17.134947 0.5809066 -2.912615 -14.708718 4.203572 -1.3392434 2.8523533 5.764942	Triptolidenol is a tetracyclic diterpenoid that is isolated from Tripterygium wilfordii and exhibits anti-inflammatory properties. It has a role as a plant metabolite. It is an epoxide, a gamma-lactone, a secondary alcohol and a tetracyclic diterpenoid.
135563717	4.105246 4.881671 -2.4363127 -4.5942936 -8.266534 -3.4669142 -4.754758 -0.8861871 4.462375 7.2153893 10.577228 -10.01166 -1.3659921 15.556359 3.2963085 -3.634732 15.485874 -3.935539 -13.008662 4.611574 -0.47600788 -14.029267 -5.4298034 1.4674985 -7.693194 0.48428077 -1.113577 13.81457 -1.3551396 -9.847823 1.483128 0.8703132 -1.815607 7.584295 9.769767 2.5893798 -3.7127175 6.5400414 -3.6986456 0.9491024 -4.5111437 5.0814734 12.114512 -9.293259 -1.1757746 -1.9086089 0.33678785 -1.4298537 -0.88744414 4.3318787 7.8761005 -8.164904 4.3767924 3.854947 2.1491458 9.9108925 -1.7710892 3.4490888 -3.305807 -0.88660014 7.0277658 -6.3688846 -5.6770396 11.986483 -5.4190183 -3.1333323 4.3835864 9.10461 0.3597369 -2.913111 -4.0846696 0.21475407 -10.310312 -2.9530435 3.1927004 -5.8763137 -1.9801507 11.538902 6.8851037 9.838739 -2.2126431 -3.2568245 -1.5362961 9.41803 2.7362378 -4.490855 1.8461821 -4.821735 10.929845 -4.356124 1.7871243 0.12929271 -2.5013237 1.5734445 -1.2572109 7.952807 2.332549 5.846015 -6.257142 -2.4455342 2.090477 -14.988207 -8.166431 1.1047233 6.16505 5.0141163 -3.040181 -12.15921 -3.7347167 7.5052357 -7.5639014 6.166835 -0.07620627 -3.8578823 9.108833 -4.5502315 1.4736238 -4.3965783 4.4204645 9.395465 4.865544 2.4366174 -4.0879297 -2.4834797 9.001215 -13.660807 10.604433 0.70694697 -1.8973374 8.143869 3.1674519 0.6092338 -10.513047 2.355027 11.302635 6.9164033 3.996999 3.9157841 13.186834 11.46618 -7.4992785 -1.6623955 -3.936577 2.3234992 5.246833 -8.791123 -8.752909 5.710347 -4.518 -1.9342029 -3.9692774 -2.4289858 -13.472215 3.9120724 5.0678287 -2.007015 5.1478205 5.994278 7.1151714 -6.4549165 -4.752124 3.6554704 -4.5987387 -3.656969 -7.272197 0.20705126 11.867274 5.006145 -9.110722 -3.698451 3.3460755 8.091217 1.071165 1.1190917 -3.1721735 -4.7076974 0.80318373 8.299174 -0.4044143 2.3693137 -3.155785 3.4693055 -9.049132 -2.2442384 2.8625424 -2.8110747 -12.326675 7.156132 2.8831267 1.8544874 8.164 5.090968 2.5435598 -6.539682 4.2525754 -1.2866194 9.180505 -3.9958801 1.768939 2.8275867 0.4627769 0.87111896 2.870434 10.426746 1.4217147 3.740144 7.634711 -1.1830432 6.226884 6.885074 -0.19557789 3.4279714 -5.1993327 -7.086302 3.957574 -0.1897758 -0.62618375 1.2608314 2.874472 3.1252182 4.752396 -6.648906 -5.668538 0.7144325 -2.9724414 -8.440951 2.176103 -0.04256825 2.0610938 2.688122 1.8784168 5.7061954 3.0984492 -7.2385087 1.6026225 2.1290996 2.8563406 -2.1608703 -2.8969915 -10.197275 -3.7880254 0.999441 -7.7097917 2.2515347 -7.0701823 -5.395943 0.528813 6.926469 -4.255356 -6.3342657 0.6968306 1.6027092 -3.344948 0.23355553 1.0746078 7.986401 4.4563107 -2.7865222 4.1100125 -2.685889 -6.6911435 -1.7274985 -6.7995477 1.6234956 -4.4178934 -2.6724153 2.2526553 0.8450033 2.3358254 -3.9416604 1.9160311 -2.0836344 -0.8739839 12.739156 6.185321 -1.4919319 0.43603355 6.5239553 -0.4151399 -5.79113 -13.630801 -4.254127 -2.4320955 2.3556433 1.1041148 -5.7182794 -9.425153 2.4840386 10.422741 3.7247038 5.8939614 -0.85551274 15.886499 2.3620856 -4.4067707 -14.170673 2.7288082 -1.0856359 2.682757 9.582121	Andrastin E(1-) is an enolate anion resulting from the deprotonation of the enol group of andrastin E. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It is a conjugate base of an andrastin E.
25244388	-0.37796667 1.2501444 0.5083146 -2.9045894 2.0139847 -2.44898 -1.5182767 2.6434748 -2.095368 2.6106024 2.7858965 -2.7230318 0.90078944 -3.3909862 -0.8199693 -2.9950664 -1.3175592 0.1885679 -3.5083232 0.32904187 -2.9422646 -1.7736855 -2.140277 -4.454154 -0.13779473 2.8876576 1.5562024 1.9013382 -2.0576794 -2.4596484 -0.39384604 -2.6981227 -0.35453963 2.7511454 1.7261248 1.5732096 -1.5892856 4.0464435 1.0003247 2.947022 -2.1910973 -3.223216 -1.4002779 -0.67575943 -3.8257244 0.047078133 -0.16665666 1.1445712 -1.6991675 2.971499 2.8000913 0.6279926 2.1625192 1.8531995 1.6156907 -1.9714977 1.6399161 -0.39897618 -0.7477872 -1.4654032 0.6987069 -1.0011138 1.8619846 1.3681227 -0.1223371 0.86611664 0.84304523 0.31891477 0.079352856 0.23202777 0.54068464 1.362411 -2.820811 0.6731451 -1.1146345 -0.22995546 -1.335249 0.14859802 0.6164911 2.7020812 -2.9755094 -2.4487784 -1.7940701 2.7512949 1.4197263 -1.2442837 0.9553584 1.7832426 2.458367 0.3118919 -0.3513552 2.2777085 0.038498595 1.3617487 -1.5229524 -1.083194 0.32856172 -0.7826531 0.14509131 0.9740136 1.7750717 1.8458717 -1.692872 -0.5591422 -0.54915416 -0.21083802 1.208247 -0.8772449 1.0225474 2.6944964 -2.2407985 -0.40861696 -2.3414626 0.950402 2.7772918 -0.6922336 0.9897959 0.3549934 0.7363602 2.5326207 3.0715642 -0.26742485 -2.995389 -0.50340176 0.22218075 -4.2599254 3.2439184 2.5895233 0.83693016 2.1019135 4.1000237 -1.1558611 -1.0916195 2.2482407 1.4533234 -0.9304874 0.26359197 0.3609655 5.2759748 0.658484 -0.65949976 -1.2087119 1.326858 2.7707846 3.1910112 -3.5066285 -0.6696563 4.1550164 -3.518024 0.65727 1.6878992 1.053929 -1.160244 0.15945387 -0.7108559 0.5452865 3.8437643 2.2260475 3.6614225 -0.9083648 -3.6313217 -0.45871535 -1.5634391 -2.524396 3.2399833 -1.9550766 2.7384624 2.6033146 -3.2579648 1.5533434 -0.18880023 2.0868516 0.3043208 -0.48944283 0.8698357 -1.4676442 3.820817 2.180923 -3.4877946 -5.222794 2.0308082 -0.111758664 -1.1971141 0.4152714 2.0295274 1.0511814 -1.0082741 -0.39927974 2.2385454 2.4143648 2.9600055 4.311532 -1.1879297 0.16355059 -3.2008796 1.297632 0.72226167 2.1278806 2.3322856 0.3435319 -3.540486 -1.6723149 1.1668569 2.5085752 -1.0381852 -2.0835285 1.0704905 1.5754912 0.67124844 1.9306048 -1.0299726 0.6621137 1.0117536 -2.6019723 0.6930727 0.22292444 -2.7195332 -0.2226024 2.1584494 -0.25149852 0.29993442 1.9873139 -1.864769 1.9190013 -4.1075473 0.31284392 -1.5005934 -0.31873393 -2.6409974 2.1339417 -1.8644122 0.99344045 -3.22124 -1.041372 1.0776995 1.1427047 3.6359222 -0.36342204 0.53403974 1.3042921 2.0015583 1.2571216 0.39023954 -0.68854415 0.5325907 -1.2290332 0.24524322 -0.36493233 -1.6065481 2.56775 3.4908228 -0.2698071 -0.11264607 1.6688374 -0.4146274 0.23307541 1.9593505 -4.117403 0.39075834 -1.4319413 1.2005315 -2.2605562 -0.1506879 -1.371161 1.839623 0.11028687 1.3149513 1.5178273 3.582094 -0.5141296 -2.486084 0.6556573 2.0092912 0.5997676 1.659476 -0.3787356 -0.35734218 -0.9659834 0.24882811 -0.46634436 -0.8680811 -1.4927663 -1.4499784 -1.132081 3.496502 -0.2555997 0.017642953 0.6661655 1.6576527 -0.63009673 4.0934205 -0.68349713 0.9337871 -0.13580187 0.79549426 -3.2981029 1.6015048 0.3482101 2.0545425 1.7764016	N-carbamoylputrescinium(1+) is an ammonium ion that is the conjugate acid of N-carbamoylputrescine, arising from protonation of the primary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-carbamoylputrescine.
86290189	4.1511173 12.66536 3.0819747 -6.4623175 5.9479384 -16.75376 -6.7254596 11.563299 3.360764 7.321746 9.074589 -15.727141 -2.6291788 5.794195 2.7516415 -5.7411795 1.1089458 2.3767416 -23.320576 4.8028755 -11.7734 -9.100313 -10.667642 -12.81206 -9.187829 6.907996 -2.4856975 11.66931 -4.3745756 -11.440868 2.8122692 -2.1674016 2.0211947 7.8749194 15.338637 3.7376206 -3.471198 17.541899 2.019384 2.5393658 -8.991847 -4.669788 -2.5515776 -4.0080824 -13.356152 -0.54197735 0.668236 3.5218017 -0.0713024 9.490032 13.411462 -0.25043538 9.37685 8.426551 11.016007 -8.118635 0.03175065 -4.0174227 -4.824045 -6.6316724 -0.6533714 -11.942877 3.5085764 11.702717 0.46076584 0.39846727 0.6210575 0.5930968 3.8133569 -0.15978876 -0.3047822 -0.66548514 -11.079698 6.3893957 -2.507415 1.0662994 -9.297421 10.895613 3.0826573 4.3073964 -6.902936 -6.221525 0.7570507 9.118338 1.0632032 0.6679205 10.5934105 5.086333 13.783341 -10.822241 0.14322269 2.5878217 6.315158 -2.0788941 -2.815195 -1.946185 7.453534 -1.1045765 4.8326793 4.113523 6.5336046 4.620762 -11.439087 0.63977253 -3.683202 3.0364764 5.9748793 -0.6028601 5.1302104 14.584679 -9.238231 4.98178 -7.7652426 -3.9865603 11.394606 -2.112323 -0.75066 3.4572334 14.676792 12.023681 17.967276 0.78941554 -19.43623 -0.9936266 9.877609 -20.269688 20.662039 13.0946455 -0.34736553 12.553065 11.068464 -3.1795833 -11.42599 12.904984 20.32897 1.0573194 8.259159 0.57500863 20.036154 9.234673 -3.9419982 -1.3878597 3.0725234 9.431601 20.62848 -16.397844 -7.0116315 20.918888 -17.295843 2.4038997 11.641389 0.8889965 -17.965715 1.2734929 -6.551561 5.5257964 15.160814 15.990322 20.582224 -5.2389283 -12.076365 1.1158817 -15.521644 -9.133615 8.675619 -6.7823315 22.208208 12.0172 -8.094056 4.2306457 6.7507463 7.0051 7.139744 -4.2981815 0.13176867 -2.1984384 15.308199 4.095339 -4.7821164 -7.633913 -1.2576574 1.3306679 -4.623733 -3.6563625 12.456025 0.93500537 -2.4655788 -2.1276095 3.4516995 2.6926792 11.786961 10.894126 -2.3925896 -0.42563963 -4.831083 2.4320853 -1.6449023 1.1564983 2.2865283 -0.005833119 -5.506156 -5.424696 7.710861 11.115768 4.5416784 -3.2001832 1.8887594 -4.304563 6.023437 7.876453 -2.0598962 1.7420292 3.3760068 -0.69265836 -1.3323097 6.481628 -3.421795 3.4038527 9.411536 -5.471412 -3.4845033 -7.8797026 -8.447125 5.668246 -18.79836 -4.962121 -5.215613 -4.368298 -1.6271454 1.2885718 -0.88921714 6.9543858 -4.3675036 -4.4031944 -0.65825546 2.6733844 16.680174 -0.8189467 -4.7433505 -1.5163803 0.39698425 -7.760522 -1.2979765 -2.9063387 7.3356204 2.0744398 4.0170336 -5.672908 -3.8370743 2.320794 8.553771 3.2462642 1.7006191 0.775044 2.4512498 5.4363294 2.655759 -17.138803 -9.163034 -6.1673474 -2.356265 -7.166768 0.16653308 -0.87670654 5.6920424 -2.8912957 0.6060376 -2.8093808 6.186337 -1.5960397 -3.3070896 1.1534816 6.9873037 0.54470646 12.444412 10.285081 -0.13204515 -9.119852 5.442685 -0.027971588 -0.8931098 -6.4251876 -4.0396647 -2.471808 9.832876 -4.2994924 0.9139863 -7.071515 6.924823 0.12936553 11.046259 1.8088229 11.471206 -3.5877132 5.116565 -11.659945 2.1614463 1.3115449 3.0269382 6.6275907	Hexadecanoyl-AMP(1-) is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of hexadecanoyl-AMP; major species at pH 7.3. It is a saturated fatty acyl-AMP(1-) and a long-chain fatty acyl-AMP(1-). It is a conjugate base of a hexadecanoyl-AMP.
24798714	5.334285 21.928331 3.682666 -5.224476 5.5180755 -25.376404 -3.1415708 14.698335 3.6749823 14.947867 17.469978 -13.679309 0.1466189 10.21921 6.7266707 -7.960499 9.890856 0.07071462 -34.80183 15.466783 -18.433563 -17.458822 -19.374247 -15.590671 -17.544672 6.919109 4.849337 19.426218 -7.1492805 -14.274764 -0.7668911 -0.75830805 2.949145 15.8428755 21.982412 9.563391 4.963707 18.760197 0.88782924 3.5751352 -11.510124 -0.33076665 -5.4140015 -7.4622626 -19.562605 1.4224547 8.587118 -0.37771738 -3.5357559 9.87418 21.360464 0.29360196 13.194026 11.2891655 18.250555 -4.8048453 1.0458502 -0.43930793 -8.38527 -13.404554 4.7559733 -12.353593 10.879139 17.48862 -6.515432 -0.1304673 6.485792 2.7429986 6.3860316 0.72746813 2.2513852 8.088258 -20.820034 8.81301 -0.52659285 3.6870775 -18.767128 10.427542 6.1384172 7.4562225 -8.635612 -9.656607 0.17567801 10.586332 2.1605265 -3.0410264 11.014582 5.6403694 15.98484 -11.508877 -4.5735497 -1.4955893 8.816554 3.790988 -7.2793884 -1.0429826 13.888628 -3.1590548 5.172047 2.176011 10.701264 8.400619 -12.541556 -2.50399 -1.7649381 -2.460426 0.96653074 0.10952073 8.263076 21.779982 -18.478027 -5.3708963 -13.896308 -3.6629105 12.830152 -2.1184545 -4.519928 3.6739717 13.366327 14.338626 18.366278 -1.3181849 -23.113047 -0.6858955 13.032186 -23.929861 30.030619 16.289703 -5.836091 21.688578 13.772834 0.38471365 -18.443705 19.323708 27.343872 -0.36860645 8.3183775 -0.6187236 27.889767 17.92634 -0.6033307 -5.646177 5.5401516 17.541197 27.739578 -23.46023 -7.203096 27.210602 -24.406078 3.2227008 16.250996 -0.28490943 -25.24418 3.514943 -7.2176194 5.9576273 19.22901 20.53881 25.220243 -12.987718 -15.560576 3.1780672 -21.424717 -9.567071 9.637522 -10.999531 29.697454 13.0537 -15.835263 -2.5996401 5.6885967 12.315559 12.670529 -6.1272464 1.8545438 -5.7334213 25.404951 8.841181 -1.956348 -3.1478767 1.72881 -2.7693052 -7.45962 -1.9353768 16.107555 1.1743543 -2.7779875 -5.2632656 3.0146616 -2.124522 16.438375 12.109798 5.142423 -5.382323 -4.3658395 9.741585 4.640375 -3.261367 -1.8476473 -1.606231 -7.8460603 -10.352015 12.804667 15.077034 3.8959408 3.6373441 2.7285173 -4.518468 12.769277 12.224474 4.6102366 5.8775105 2.186907 2.0043 2.414534 10.705336 -4.196583 6.7762017 12.914078 -2.1946387 -4.497015 -6.425603 -9.050213 8.631281 -17.092133 -8.551982 -7.391237 1.2640439 0.616744 -1.672454 0.7675878 12.164208 -6.6336923 -5.5916333 -0.34365463 1.7265509 18.268896 -5.377798 -5.295429 -7.027983 5.0867686 0.3059911 -1.5627391 -5.6773896 11.202995 -1.6949123 -0.2853518 -8.0945015 -4.5153546 1.131159 15.8859825 8.788758 5.313272 1.5193949 -1.4934145 6.6781254 6.3107314 -20.441038 -6.482737 -3.1686347 -2.4377232 -10.236616 -5.591419 -3.9060805 5.304738 -3.4982662 11.486584 2.7372496 10.327906 -6.5046763 -1.3857056 6.3631577 12.213172 -2.0708394 21.142155 7.5985065 -2.9577754 -12.11038 1.0435318 1.2239996 -0.35269126 -4.5528874 -9.0396595 1.8474797 13.050658 -8.923569 0.0930105 -7.272281 10.331569 -3.7482145 13.806315 -5.1182914 15.175621 -5.7581806 2.7825327 -15.637469 -2.6561666 8.462974 6.923164 6.7115674	Cis-3,4-didehydroadipoyl-CoA semialdehyde is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-).
9882882	1.3923234 4.8652563 -1.795823 -5.7471595 -0.821097 -7.086399 -1.0356979 4.3417735 -2.8430853 1.5349194 2.7926614 -8.209849 -1.2310505 -0.4409265 -2.2030058 -2.3202262 1.48276 0.15271288 -6.0330763 5.2291403 -6.0905232 -4.2438383 -5.6805954 -7.76081 -2.6291409 3.0043683 2.6116683 4.800413 -4.41314 -4.9435077 -0.18678406 -0.5564007 1.609069 6.661645 3.5394154 3.9003658 -0.7269365 4.767669 -0.09429698 6.238331 -4.626036 -0.50150985 0.97891074 0.05561667 -6.6474276 1.482945 0.26781282 0.67969275 -2.5719502 4.301723 3.6115794 1.7683911 -0.46701044 2.679956 2.7651181 0.71970016 1.3035549 1.5132642 -0.5549048 -2.263297 0.5635594 -5.035206 4.4261374 7.023173 -4.509065 3.0764754 2.636114 1.586416 0.8830215 1.7609642 1.9552903 3.040595 -4.8751826 0.1297442 -2.2981954 -2.3624759 -2.30917 3.5917354 1.8705572 5.586528 -7.1038446 -4.5210404 -1.0993911 5.817753 3.8416843 -5.9143662 -0.2845511 3.5742145 6.984896 -1.2255974 -0.34324807 0.01959017 -1.4593699 4.115855 -1.8695813 2.7473812 -1.4259305 -1.8972151 -2.9135644 2.2342393 2.2513702 0.19517592 -5.496396 -2.6805835 -0.9263537 -0.2553156 -3.724318 -0.26728398 -2.290202 5.1421456 -3.1547694 -2.0654786 -3.6096206 0.68444484 2.8957477 -4.519602 1.2375014 4.6386104 3.344419 6.5995703 1.1744139 1.5953728 -5.3887143 -0.6734783 1.9286032 -4.993697 8.422914 7.640167 -2.4832506 1.6379182 6.6778646 0.8742162 -6.342261 5.3526435 7.2652545 -0.477845 -0.7505578 1.4681674 11.437885 0.0071549416 -1.8744123 -0.5903892 2.5259495 5.0315604 7.6689796 -8.35607 -4.6400275 7.006966 -3.8777456 2.535665 2.1988425 -1.0570896 -3.313023 1.8446507 -0.024997385 1.8466839 7.730428 4.5737495 5.872552 -1.0434598 -8.209205 -0.49247864 -5.045886 -4.5446925 -0.2989924 -6.798818 11.242989 4.2912126 -3.432409 -0.45703283 -1.3887327 2.706177 3.329572 -0.044761673 -1.2616739 -1.733124 9.175445 7.3181334 -8.952217 -7.4694743 4.7671704 -2.2037315 -6.507462 2.0705843 5.69939 3.8797643 -0.5341397 -0.41249776 3.0327923 3.9491386 7.224491 4.930352 2.6000233 -3.4826972 -3.13351 1.8168243 1.3230113 1.8875412 1.9834039 -1.2035162 -3.592961 -1.5564872 1.4931468 4.017402 0.1749733 -0.93645716 3.9819775 1.350215 2.8809888 4.5072837 1.6782725 0.15689956 0.20040506 -1.3004138 4.0922155 1.3142909 -4.7977695 -3.0069246 3.414589 0.1678641 0.76902723 1.3594184 -5.134775 2.3242023 -8.321118 -1.1639867 -4.5603986 2.470782 -4.2168264 4.447501 -0.8053506 1.6484232 -4.5223637 -1.7893205 2.0391808 2.1310263 3.8480177 0.7831223 -1.5617676 -0.84676164 0.7358074 -1.8186417 -2.610328 0.117737696 0.16455232 -3.9941823 -0.067553185 -1.0459332 -4.984471 0.81172925 7.974576 3.0944839 0.20171493 2.952784 -3.1703825 1.0510174 5.816345 -5.6652455 0.9766092 -0.95842355 -0.5048027 -4.43192 -1.2581074 -0.34688404 0.47798085 0.19676358 4.4016237 0.40243495 5.6652555 -2.217521 -2.5527732 0.1776843 2.3617375 4.096048 7.448143 -0.4868401 -3.16248 -2.5865502 -3.5022774 -2.226009 -6.4226823 -1.4237696 0.5942489 -0.32713008 5.2237144 -2.7315192 0.1463002 0.28452957 4.022729 -0.5898471 7.862648 -3.7046502 6.4237514 -3.274159 -1.9739819 -7.721125 0.8203727 -1.3147517 4.878551 3.5843053	(S,S,S)-nicotianamine is the (S,S,S)-stereoisomer of nicotianamine. It has a role as a chelator, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a plant metabolite. It derives from a (S)-azetidine-2-carboxylic acid. It is a conjugate acid of a (S,S,S)-nicotianamine monoanion. It is an enantiomer of a (R,R,R)-nicotianamine. It is a tautomer of a (S,S,S)-nicotianamine trizwitterion.
24898686	3.7402062 9.418236 -7.4028416 -1.62715 -8.770189 -8.253471 -9.497521 1.1101192 4.249853 11.202851 8.387739 -9.683092 -1.3216864 19.856977 5.9681406 -3.7983968 12.710471 -2.2533498 -17.053024 6.2504935 -6.603167 -17.654514 -10.578909 0.3353998 -8.070587 1.191986 -0.2954903 19.921522 0.90002835 -10.7911625 2.1812763 -3.61861 -1.6596785 8.767888 13.382514 2.765063 0.02644407 5.664151 -5.247439 -1.7131119 -4.6272736 6.2049165 14.872534 -9.527691 -2.9843683 -7.983547 3.0269492 -2.3157473 -0.5898589 8.596471 11.108123 -6.9446516 9.509521 3.427223 3.3334775 6.9507422 -1.7592268 2.1629174 -2.3604896 -0.7933817 8.82291 -8.788381 -5.919848 10.97722 -4.4929934 -1.1936566 8.336711 8.866254 1.6837653 -3.752624 -4.010675 2.290953 -10.2467 -2.1651735 5.0051017 -6.0351562 -5.824551 15.993111 8.145366 9.988945 -3.0228474 -2.6530833 1.8749281 9.488938 3.2256486 -8.383098 5.231392 -6.593331 18.756271 -7.83254 1.990358 -2.2930136 -2.1038132 -0.40426147 -3.6996818 7.496233 2.883165 5.471265 -7.064903 -6.322603 -0.27213132 -15.681688 -11.499183 -0.8186366 9.354577 5.069204 -5.2062597 -10.703101 -3.8653014 6.947259 -10.40923 1.8842131 -0.50531715 -3.2551973 10.857956 -4.2630067 -0.53379834 -1.8680961 8.161071 11.24678 5.522882 1.7077668 -5.582949 -3.6172593 10.400179 -17.70244 15.258877 5.844858 -5.165305 11.44819 8.227845 4.084637 -13.1478405 3.242256 15.927792 6.650764 4.561435 4.985904 10.876207 14.327673 -6.3134065 -1.4620926 -3.8978589 5.97031 6.549956 -10.099535 -7.9663825 4.5077095 -7.2999916 -4.061249 -1.4650531 -6.484324 -16.950518 4.852568 3.7653625 -4.92179 9.1010475 5.5299892 7.091261 -6.7537265 -6.3869457 4.251919 -6.63222 -7.153223 -6.0847383 -0.82586217 14.138535 5.92287 -12.573398 -4.78249 2.4694092 9.514917 3.4709392 3.1369972 -3.6198542 -6.112938 1.1368957 11.204868 -2.0919511 3.350676 -0.5243467 5.845337 -12.788518 -4.2195106 3.4566743 -1.3198404 -11.897935 7.8147483 3.5150423 3.8090954 7.939327 6.337095 3.8919373 -3.3402345 3.8479934 -1.1918136 11.586209 0.30995893 2.1240914 5.17255 0.6278372 -4.8705497 3.8178828 12.165361 2.374272 6.6377254 7.291078 -5.6500115 5.218868 5.9642625 1.7414969 2.6741838 -4.183965 -8.565795 1.8583684 1.9511874 -0.8215072 -1.67659 0.27768967 -0.4267094 4.699007 -10.187345 -7.0927815 2.6941254 -3.8448524 -9.299697 0.33420917 1.6864624 2.685426 2.992951 4.148913 6.8722644 8.513857 -6.5890565 3.9598958 1.9148856 5.9802747 -0.69806087 -3.8606007 -13.801862 -8.467426 -1.2874721 -9.838339 3.3825073 -4.815977 -4.212844 2.1847465 4.0762873 -7.4803915 -9.626172 4.8162045 5.432751 -3.35673 2.2993302 -0.10934772 6.700328 6.3000474 -3.1361692 1.6125368 -0.27624774 -7.142869 -0.38852936 -6.2341795 2.6429586 -9.111033 -4.5763183 2.2090325 -1.9133652 3.789216 0.6432588 2.5741854 -3.7393527 -4.3041835 12.146819 9.93647 -2.436426 1.7594146 5.344432 0.4227525 -5.7583003 -16.358393 -3.4557607 -0.037412733 8.085634 5.759422 -8.628271 -13.295334 1.405865 11.837744 5.9430237 3.3629124 -0.6432966 18.435238 0.6961801 -4.662201 -17.800081 5.828358 -4.66657 -0.42344874 10.470286	Colossolactone VIII is a tetracyclic triterpenoid that is A,B-dihomo-19-nor-4-oxalanosta-1,8,19,24-tetraen-26,22-olide substituted by an acetoxy group at position 15, a hydroxy group at position 23 and an oxo group at position 3 (the 22S, 23R stereoisomer). It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has a role as a metabolite and a HIV protease inhibitor. It is a delta-lactone, an acetate ester, an epsilon-lactone, a tetracyclic triterpenoid and a secondary alcohol. It derives from a hydride of a lanostane.
46872827	4.4724092 5.2724714 -4.6696167 -1.6657019 -4.7677746 -3.071813 -8.084816 0.06900972 0.82726336 7.1479177 2.623677 -4.5519133 0.0468041 13.490932 2.9620929 -1.2970006 7.323165 -1.5497162 -6.8637958 5.8164682 -6.216797 -7.397141 -8.200977 -0.49176347 -5.25585 1.7510036 -0.18955946 11.709574 -0.9589802 -4.8745384 2.1608021 -2.1755006 -0.9684117 5.4458694 8.538854 0.8086059 1.3147378 2.9111314 -4.9222727 -0.23110166 -2.4947743 3.089103 9.957254 -3.1356776 -0.14659438 -5.6432605 3.8228724 -3.9476194 -1.1744479 4.1751404 7.258848 -4.0655847 4.4120426 0.04209675 0.6166767 5.47731 -0.24454974 1.5987542 -1.44062 0.00013965368 5.3251367 -6.4489107 -3.5840964 8.192051 -2.3348916 -1.5384529 1.5705575 6.80873 -0.6462919 -0.93565166 -2.233223 3.1039515 -4.5561996 -3.853067 3.8440926 -3.2909873 -0.95365053 9.4552555 5.8130794 7.3127265 -1.4089818 -0.2981642 2.9698272 6.8348007 2.6400275 -6.4368954 3.3496637 -5.3068132 12.435438 -6.402538 0.99786687 -1.4107969 -2.1774716 0.5515735 -2.820823 5.5834823 -2.1247869 3.1200442 -5.3823814 -1.2250282 -0.65049255 -9.86057 -6.934327 0.5295103 6.5497108 1.4762665 -2.4330423 -5.5322604 -3.6850822 2.8499157 -3.624683 -0.60084665 -0.7520308 -1.0892938 6.6963286 -2.7340512 1.4507886 -1.1632518 5.199137 5.8023148 1.9781181 1.2613394 -2.8354528 -0.75464046 6.9195256 -9.589585 9.069818 2.8037977 -2.2090533 6.8461084 6.2975097 2.8189707 -9.352769 1.0282482 9.572506 3.2328846 2.700766 4.564326 4.8527904 7.3924417 -3.1259475 -1.4190603 -2.8750813 3.4732347 1.0880524 -5.430274 -3.7516444 2.320518 -4.256876 -0.38408154 -1.9809606 -4.8041186 -10.129629 3.6681328 1.4694109 -3.6204655 4.000593 3.2726753 1.532557 -4.5673842 -3.055617 1.1254501 -5.0818877 -4.3016815 -3.4162626 -1.1165715 6.2683783 2.5312781 -4.5383 -4.0666656 -1.4596133 4.196693 2.3257928 0.95407087 -1.9791679 -2.445179 -1.2114186 6.1930823 -1.2008574 2.919926 1.0696672 3.876644 -5.3661585 -2.1819546 4.114104 -2.6854713 -6.1368203 4.5140038 0.9015112 3.229565 4.9646807 3.5804174 1.2957115 -3.3023489 0.4385779 -0.7175013 4.895229 -0.89268506 2.1351445 3.9387283 2.784879 -4.0723166 2.9195175 6.921635 1.7816317 3.9158595 3.797037 -4.4239664 3.4728785 4.207748 1.8287233 0.3517424 -1.5884509 -2.8798475 0.754367 2.3545346 -0.02486436 -1.3327917 -1.2941848 -2.089784 3.2815118 -7.0889997 -2.9186547 -0.49573192 -2.8672879 -5.7711673 -0.5326615 -0.59431463 -0.14720893 1.5883446 2.5826106 1.9411411 6.4486394 -4.765311 3.7607079 1.4119295 2.0450706 0.40843076 0.07686674 -7.4099526 -5.1389203 -3.254268 -4.5413585 1.4900813 -3.2431836 -2.7371464 -0.3547089 2.5294342 -3.9915128 -6.758881 2.404543 4.5124054 0.94399863 2.5506716 0.6702695 3.2236404 5.715022 -2.7007906 1.8248578 -0.3897722 -5.8470516 1.7539212 -6.6763306 -0.03466392 -7.304083 -2.9782052 1.7079742 -2.20287 1.5985583 2.5161076 0.8301196 -1.6867852 -4.2320733 6.101498 4.248762 -5.997755 2.3571348 3.4710011 -1.6687742 -5.018471 -10.707269 -1.549346 -2.4892428 5.6167555 3.453712 -6.188543 -8.510413 1.0952344 5.616887 3.5351622 0.054917917 -0.5770556 10.503441 -1.579428 -4.1899467 -10.899926 3.3275206 -3.330426 -2.4904466 6.0846934	Rel-(+)-(1R,4S,10R)-4-hydroxycembra-2E,7E,11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a hydroxy group at position 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a tertiary alcohol.
86289301	-0.09764299 11.165099 2.5743608 -21.777674 -0.9121411 -19.457003 -8.429651 8.243572 -17.669949 5.353798 16.331951 -20.06666 4.6588645 -2.1354327 -0.5557133 -11.719332 -2.840332 3.1837707 -21.176594 7.487571 -20.047434 -8.784383 -1.5041412 -24.416271 -7.152233 7.5103455 5.6196055 17.751478 -9.739318 -17.297865 2.3756258 -12.705004 -3.8798656 15.211078 10.376847 13.446431 -4.3722086 19.588768 -2.0126321 18.970692 -6.20637 -8.422532 -1.480125 -7.726951 -22.40333 -7.244463 3.494167 2.3582416 -3.422621 17.518042 20.546583 6.9984937 7.164943 12.879687 9.362832 -8.737233 8.680563 -3.8059425 -5.276008 -4.8126335 -6.3911495 -15.472503 9.571339 21.960587 -1.8887095 9.085795 5.027202 1.6523528 3.1058767 0.60565275 -5.3456264 9.095164 -17.59614 5.8857846 -8.452755 -0.5064603 -9.012421 7.721079 4.5944066 16.496954 -15.001387 -5.8101363 -2.7559578 15.64846 8.054432 -6.6916866 6.5492744 4.951935 24.610754 -5.057589 0.9681191 2.5597408 1.3038481 5.78354 0.2247543 4.627919 0.895232 2.9680195 -5.4831614 9.046883 5.0846553 3.4476302 -10.6952505 -7.5673 -5.8141403 1.2877183 -2.1725428 -4.1670156 1.0977246 18.05772 -13.932059 -8.055158 -22.67541 -0.75998795 5.7659535 -4.851067 6.0614896 15.060596 7.1532636 17.829765 15.537722 2.3251498 -13.780936 -0.48607346 17.453552 -29.687954 22.892004 26.721947 4.8000855 7.891712 32.046425 -6.419353 -19.751368 16.585438 14.495481 -3.2808247 -2.196082 -3.2344625 25.302958 -1.2521844 -12.35285 -2.7195895 -0.3759272 12.774829 26.912252 -32.204575 -4.5647163 13.0322485 -18.434244 1.8812327 10.945383 -8.130576 -22.33608 10.5639305 -7.479228 -1.4823972 11.627057 11.562518 23.310446 -12.698342 -21.128633 1.882952 -12.843079 -18.808296 12.5789 -7.446301 26.87633 18.369047 -13.200101 5.861126 -0.52364826 16.951351 3.710919 6.8286467 -1.7320275 -12.454023 29.85414 18.344967 -34.30775 -33.15552 17.374882 1.3429301 -12.456366 8.944616 17.619547 8.051543 -14.011448 10.194706 6.7786064 18.033068 15.676502 17.982841 -0.6271727 -11.842444 -4.1122937 -4.031941 8.524338 12.061648 6.6859403 0.6019277 -9.462041 -12.571854 7.19865 12.193232 -0.5257724 -10.339155 10.37649 5.8699784 9.925866 8.767886 -2.0939784 2.4413185 9.35795 -7.962116 6.3383675 7.343483 -20.283833 2.1697993 10.905987 -4.014768 -0.8364408 0.666476 -14.850212 4.4246798 -34.469193 5.7324843 -0.11943865 2.919358 -16.060524 12.205547 4.1010737 12.826526 -15.159819 -11.298496 6.234725 5.767939 11.556919 -0.5568768 -4.6018853 4.2659674 2.260191 -1.4725826 3.682388 -5.176475 3.3164465 -3.35816 2.7372215 -5.052071 -16.341131 11.035497 14.256012 7.1335387 1.5928693 4.976708 -6.4818263 -2.7911115 16.233366 -9.317152 -1.9743092 -8.181946 2.818732 -11.88135 -8.625931 -0.5822461 3.3335092 2.0168428 0.8302526 -0.4695085 16.435728 -2.5199602 -5.258007 -9.808459 4.874107 13.210747 17.795559 -0.9878365 -2.289683 4.248399 3.9964254 -7.723285 -19.619894 -4.3804073 -9.782245 12.148 20.158005 5.789406 8.894089 0.55924153 12.937282 1.442778 23.65112 3.5073633 16.311823 -10.666355 -0.30341935 -19.821392 5.869922 0.80276537 7.933938 11.385971	Para-LP-01 is a lipopeptide consisting of the methyl ester of a D-Phe-N-Me-L-Val-L-Ile-L-Phe-L-Ala hexapeptide, to the nitrogen of the D-phenylalanine residue of which is linked a C20 (icosanoyl) fatty-acyl chain. It is a major cell wall lipopeptide of Mycobacterium avium ssp. paratuberculosis (MAP), the causative agent of Johne's disease in cattle and other ruminants. It has a role as an antigen. It is a lipopeptide and a methyl ester.
10786	-1.3334515 3.9168491 0.8409628 -1.2514398 -2.3543925 -4.126533 -1.6880916 1.5235343 -1.8942647 2.3166282 3.1890094 -3.584187 -0.8494752 1.950868 0.1499473 -0.25819692 0.5839995 -0.3778093 -6.2984295 2.005734 -3.1374962 -3.0058672 -1.6531029 -2.546666 -2.0277834 1.7959912 1.4011111 2.7266488 -1.124159 -3.479406 0.22967562 -2.7191257 -1.5598719 2.3244689 4.1138062 3.3625195 -0.7945036 2.9216208 -1.6933904 1.4962636 -1.2539923 -1.8383807 -0.59979093 -0.85850304 -2.5054517 1.4425122 0.6670559 1.8616581 -1.3853279 3.8763347 2.7803268 0.72296804 2.306226 1.0012944 1.7298034 -0.008367378 0.8001486 1.3536284 -1.2181448 -1.5544796 -0.17161009 -2.9750419 2.406874 3.1759279 -1.3601481 0.11355584 2.4227786 0.7334889 -0.16290691 -1.2302295 1.0841395 2.5979278 -1.6602978 0.717024 -1.4583768 0.5053887 -1.8238332 2.0429955 0.7119192 1.2043599 -2.5312724 -1.949073 0.92118394 1.6648309 1.5400553 -2.1581604 2.0985394 1.3113096 3.6735122 -0.40913278 0.17796499 -0.98637223 0.6229099 0.36758125 0.9323634 2.4736311 -0.20833269 0.72695243 -1.1871426 -0.42732492 2.2209997 0.17217329 -2.7201219 -2.6639433 -0.16431925 -1.5241221 -1.9979241 3.1571815 0.65518 0.51240975 -2.1380928 -2.390711 -3.2071357 -1.5877953 1.5462835 -0.9788586 -2.2642963 2.1212392 1.4514592 2.9371018 1.8530418 2.1121168 -2.647192 -0.014045857 0.8327463 -2.3721795 3.143751 4.1689825 -2.2825036 1.1682231 2.4431746 1.3153003 -2.4687262 1.5144324 3.2859957 -1.3550429 -0.327452 -0.23025727 5.935512 0.6338303 -1.8035846 -0.47709912 0.81032014 2.8389888 4.0600367 -3.8336382 -0.4302176 2.6199617 -2.0089557 0.5206884 0.76322114 -0.120297015 -5.135105 0.82534015 0.8872149 0.51429015 2.4404886 2.5194705 4.472505 -1.2957609 -3.0561867 1.4506755 -0.46963218 -2.1222184 1.5797405 0.38655686 3.4822323 0.31258446 -0.63404006 2.2703083 0.12991199 4.1115694 0.817034 -1.4724655 -1.8936704 0.7457846 4.8723845 3.754337 -1.8905184 -3.540846 -1.0165092 -1.0707568 -3.5683517 1.6005887 2.0438662 -0.540306 0.30108637 -0.1416125 2.216654 1.2647903 1.9503305 3.26107 0.4772774 -0.95416635 1.0983201 2.2529685 1.6263115 1.3665731 0.15121964 -0.24542286 -0.07507682 0.72374535 2.2435837 0.75376564 2.6515112 -0.20109041 -1.1889784 -0.261288 1.103978 0.18613243 2.210248 0.21493588 1.0365107 -0.59667045 -0.5555063 0.6309315 -0.6837177 -0.06605005 2.6573064 -2.246209 -0.92831326 1.2486149 0.04857992 2.576087 -3.087357 0.28821617 -2.1358824 1.3656279 -2.3983932 2.1071863 0.6559925 0.37200695 -0.68126726 0.004057169 2.0366898 -2.2059312 1.7584903 -0.59478855 -3.1875503 -2.127044 -0.867514 -0.8777302 0.93782026 -1.8239024 3.627986 1.2922331 -2.511399 -0.45766658 -1.1522672 2.318833 3.0219922 1.4737034 0.5266832 2.8622198 0.8584529 -2.5192473 1.9880838 -1.8743044 -1.5373331 1.259594 1.160699 -2.144161 -0.084159024 -1.355388 -0.18756755 1.2581469 2.8546333 -0.2351923 3.2760952 -1.6297212 0.43552676 -0.1365325 -2.8124857 -0.66533613 3.574616 4.1367216 -0.5468681 -1.821402 1.4474328 -0.10380061 -2.1676672 1.3403149 -0.44740984 0.7524689 4.5417547 -0.50228417 -1.2283536 0.42576185 4.150513 2.0278926 1.5240216 -1.0285286 3.9057066 -3.1709073 -0.6962137 -2.5610838 -1.7573365 0.32498932 1.7759123 1.3447639	2-deoxypentose is a hydroxyaldehyde that is pentanal carrying three hydroxy substituents at positions 3, 4 and 5. It is a deoxypentose, a hydroxyaldehyde and a triol. It derives from a hydride of a pentanal.
2585	-4.427834 8.572849 -1.4876171 -3.5785646 4.0932007 -8.485777 -10.1733055 2.7049632 -6.3038297 2.0820599 7.602979 -6.9986224 0.99697673 9.3677635 6.9842067 -3.9686253 2.6901395 2.123415 -14.753807 7.543762 -6.572063 -1.43757 0.47812074 -9.948745 -2.0995758 0.16568893 -0.51863414 11.321234 -3.702725 -5.4456367 -1.3022242 -2.6244361 2.8416967 4.3119674 0.8626018 7.0092063 2.8797755 6.818462 -2.420774 -0.21798094 -3.4811094 3.3154116 0.09737101 -6.4512916 -2.1517937 -5.579364 9.474389 -4.5612426 0.11716549 5.587849 9.588693 0.78975224 4.395024 3.1384687 -2.2742076 -3.5634093 -1.7269053 -5.6939626 -7.232894 -2.4937408 -2.1884346 -0.052871928 -0.6899631 4.581289 0.48311472 0.40550408 -1.4779043 -2.259221 0.0413415 3.8609009 0.86936724 4.230874 -2.6975214 3.3915727 -3.1827807 -0.43095776 -6.2593927 10.181931 7.705802 11.613921 0.79770464 -4.664884 1.5629988 0.42732117 -3.1466649 -2.9466648 1.8123925 -3.0188415 13.023163 -2.4241524 -3.1208375 -7.153296 1.364807 1.2519796 3.7752235 3.0970283 -0.9296902 -1.7706263 -6.2470274 1.6920686 -2.517522 -4.047169 -7.8566585 -5.0869026 3.9968212 2.6219594 1.8623968 -8.0519705 2.3302426 4.208918 -3.5018022 -7.0723968 -9.267215 -1.1316752 11.327749 -4.9707932 4.1914783 1.6431876 0.09293217 8.113222 4.7167563 -0.27952266 -9.675728 -0.8859004 11.085582 -12.667931 7.5111637 8.093408 -1.6225508 3.725012 9.490931 -2.0351841 -10.100101 4.5041156 9.964165 4.3178973 -5.175305 -6.837167 3.2345092 7.523781 -5.9208226 -2.573354 -0.6110732 6.772986 14.787405 -10.921171 -0.21523994 3.1168694 -8.611585 4.7873263 12.238119 -3.6604729 -17.03915 3.7846477 -3.1026404 2.4845479 7.239254 1.4279546 4.9116745 -11.38635 -4.744396 -0.8494676 -5.9798055 -5.900378 11.530582 -4.5664983 12.239635 6.418971 -4.3480444 -3.079654 -0.90208256 -0.6707164 7.536161 -4.205551 5.7378955 -4.5749297 6.928115 1.4551687 -10.215709 -4.6236506 10.407274 -0.53104544 -6.8171253 -1.5124885 7.661474 0.10492638 -7.9581704 4.5844913 -0.19790068 2.2309723 7.3953876 -1.3083595 -1.3533206 -2.9818928 -7.322926 -0.36771208 4.542751 -1.0793471 -0.38327026 -1.6108989 1.0770836 -11.173867 4.0503616 4.61588 2.1565433 -0.48422614 -1.8737288 -1.9415615 6.7922044 4.386825 -2.9908867 8.677623 1.5303 -1.361362 6.9609056 2.315616 -4.191766 5.174298 -0.12371698 -3.957601 4.7346554 -9.275326 -7.5860553 -3.2187815 -13.625255 -0.91278154 7.381766 -1.6366575 1.1215943 -2.2994263 0.8586178 11.271892 1.042791 -4.2908816 -2.054305 -0.34608552 0.7811416 0.79848325 0.07929155 -1.792255 3.1542206 -4.894236 -1.2088028 -3.2431715 2.7390697 -2.6855147 3.3474798 -1.2928231 -3.8869276 7.6333604 3.2227445 7.1478987 7.6301556 -0.71975464 -7.747548 -1.613327 4.441927 -9.416035 0.4775496 -6.993604 -0.0049342066 -5.256192 -7.5690413 2.6379175 -5.5602236 -0.4297405 -3.3412628 1.1926438 2.1921878 3.4122221 3.1553476 -3.1412425 1.1668453 8.021746 15.709704 -2.3488533 4.066047 3.066189 3.2208686 -1.9946265 -9.113934 -11.2646 -9.274054 7.2206693 8.684996 -3.8323274 6.4920244 -0.47875124 9.183639 -2.2731624 2.6310349 3.2830493 11.574145 -5.1947145 4.816094 -5.0515146 -0.33198363 0.96815884 3.3176863 7.1785336	Carvedilol is a member of the class of carbazoles that is an adrenergic antagonist with non-selective beta- and alpha-1 receptor blocking properties which helps in the management of congestive heart failure. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an alpha-adrenergic antagonist, a vasodilator agent and a cardiovascular drug. It is a member of carbazoles, a secondary alcohol and a secondary amino compound.
440776	3.9626758 9.630633 -7.980406 -5.912948 -8.315042 -3.78079 -0.6429891 10.360789 1.9998984 -3.6071157 -2.627803 -14.08811 6.906243 28.551723 1.3763182 -7.108179 16.727024 2.6798823 -14.461633 5.936446 -9.090562 -10.130504 -3.0457563 -18.3325 -4.1864204 3.4748957 4.8095093 18.774734 -11.012333 -6.6513166 -9.240473 0.8179188 11.410381 14.1113615 5.1161766 17.11211 2.7730246 13.103547 -4.004602 7.070112 -0.7589992 -5.7734146 5.3294945 -16.214539 -9.478918 3.3195877 8.958254 -4.027214 4.843166 4.2283154 4.925488 -2.1384637 5.5370927 16.993511 1.7597941 -0.12217303 0.62937987 -11.429252 -3.0799413 1.7124484 0.4858657 -7.0923347 -1.9147156 13.587434 -3.1586697 0.10911301 -4.087345 12.138685 4.1289535 -4.2010775 11.335364 2.5139732 -11.268279 -8.699647 -0.9542041 -8.541224 -7.7003202 12.9040165 17.524504 12.61194 0.35346714 -16.01625 6.323822 7.703833 -0.2999946 -3.2543063 0.99224824 5.851273 8.055999 -11.013571 -8.536128 5.6418295 8.370519 -0.7275231 -3.4866176 10.507222 -1.6552054 -1.3564208 -4.3705263 1.8494897 2.3884366 -17.358948 -18.512165 -9.16799 -2.226303 3.478961 1.4996446 -5.3157473 2.4744136 3.8606024 -4.2347255 1.2468864 -13.157288 -8.163388 4.263792 -10.557544 9.539915 -2.8500574 3.7427773 18.3065 9.933198 3.7742448 -15.372351 -10.676048 8.476313 -18.285221 15.346106 1.1934606 -3.1504033 12.417145 14.653666 -4.771359 -20.108355 -0.90583646 25.731834 3.2194843 1.1108129 4.438325 27.060953 17.895237 -11.155064 -5.1876464 -3.2836475 14.964106 11.594501 -16.504004 -6.314633 8.522634 -11.1252575 6.9961987 4.713819 -1.3384938 -35.0969 -1.4141868 -5.7632723 -1.6531894 16.578009 12.088764 10.630919 -12.280916 -15.303552 8.881033 -10.180595 -14.143491 2.4477742 -8.858204 10.929234 11.576989 -0.4569424 4.0827856 -3.9297285 1.3622383 11.360815 -0.60300124 0.7399935 -1.666376 14.627282 11.645738 -2.8342564 2.4676645 14.405437 -6.406647 -10.665984 -3.8028274 13.574666 -6.544669 -13.580283 7.6355667 7.763612 6.2514167 21.578346 15.387482 0.7128686 -7.3787327 -8.937077 4.939908 3.939362 -3.829475 2.7211652 -5.957226 -8.683277 -8.161396 8.747563 6.9800463 -6.447282 2.4983535 3.4075036 -5.1850543 10.60424 6.062498 1.1872091 14.76022 5.871217 -4.437519 14.5024 -5.9631805 -1.4592699 -4.1753016 5.1450553 -0.5014102 -1.8141968 -5.7153263 -14.236931 7.742723 -22.001804 -7.55357 8.953032 -5.7296486 0.39522678 -11.71171 5.9255304 6.828517 1.1072032 -11.560687 3.3742802 0.574568 12.295683 0.6125793 4.1939774 1.0214546 9.267386 -10.928071 -12.683671 -0.66865885 -0.22324577 -8.436466 9.301548 5.1724925 -2.596884 1.3829346 15.024332 6.375806 -2.4855382 2.2549393 -5.480251 -0.99281734 18.471548 -12.185932 -0.41365978 -14.285889 3.9555807 -13.153907 -9.263784 7.2516894 -17.120987 9.789462 3.9402223 -6.4269304 4.566662 0.5374891 -3.6346786 5.57093 13.597299 16.74762 6.4959307 -4.868989 -0.11086489 5.141656 -7.4527173 -11.775734 -19.52105 -5.247168 -8.149878 -1.0560017 7.882688 -10.3636465 1.0230644 0.06123121 17.710218 -7.5587187 9.8966055 -0.63265985 17.518755 -6.23483 -2.0759397 -10.03783 3.2910357 -0.48939076 9.036787 5.801951	Coproporphyrinogen I is a coproporphyrinogen. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a coproporphyrinogen I(4-).
5482344	-5.0956526 7.1858144 -5.7875223 0.7269799 0.017535258 -7.7888746 -6.3856626 1.5157793 0.8261538 -2.1484728 5.1352444 -10.00042 1.816105 18.828165 6.7210264 -2.3896296 6.4754825 2.764485 -14.662479 7.331793 -4.9853477 -3.4482381 2.6551054 -7.3627706 -1.6347486 -2.7708764 -1.4949058 9.932574 -4.2513113 -3.0839455 -2.4538302 -0.39010102 7.6796684 6.6202755 2.77705 6.854275 0.16829437 2.689437 0.575089 -1.8234811 3.642067 3.7816567 -3.0048661 -9.635956 2.4474957 -4.227226 10.078945 -4.3805513 3.0355082 2.6147559 8.201996 -2.765298 3.6370533 7.0530534 -2.8340192 -2.3984075 -4.589636 -9.625097 -6.9366226 -2.4094496 -5.0001473 2.8675454 -3.8355155 1.9789691 -3.63201 1.0293235 -1.5656106 5.6646457 -0.7912515 3.0319734 2.6764941 1.7672014 -2.2828028 -1.8665318 -2.8118687 -4.380372 -8.331012 12.1849575 11.928222 14.625117 1.9412613 -7.037715 1.4014521 1.9745662 -2.3552666 -0.28705096 -0.49455827 -3.952427 8.9156885 -5.138413 -4.204996 -4.865121 0.66416484 1.0057762 2.6271067 3.7394266 1.5024534 -0.6419525 -5.922522 0.16379073 -4.360845 -8.263741 -10.408458 -2.7253418 7.982692 1.0955772 4.4028664 -9.074123 0.15169525 2.7419257 -3.690357 -6.4380636 -6.6874537 -1.8700033 11.479411 -4.620274 5.227772 -2.1367276 4.502295 9.0717125 5.691848 -1.7519977 -10.750698 -2.978429 11.661339 -9.051823 10.15808 4.8403716 -2.141464 5.0260906 7.5917926 -0.6860659 -11.732596 1.5435902 14.740822 5.7201595 -1.5344827 -4.990387 2.4559858 13.858387 -5.171018 -4.448335 -2.9257462 7.2409806 12.197136 -3.258018 -1.0953689 1.0679309 -7.409642 2.579217 9.707391 -1.5847987 -24.115225 2.591434 -1.8917826 -0.48044348 9.041396 -0.1625607 -0.14432718 -12.002499 -2.1377704 3.072835 -5.895676 -4.179259 10.830794 -8.583641 11.181256 6.3831167 -4.1525064 -6.1423326 -3.6797392 0.23183113 7.6081085 -5.525439 4.641999 -4.5335116 2.8254857 0.59419584 -1.7339468 4.169371 8.576109 -2.1485455 -5.3768578 -5.3317966 6.8726835 -8.190006 -11.027159 6.849229 1.2976058 -1.4199435 9.274257 -1.234786 0.9540652 -2.4302433 -8.479159 -1.0248406 6.0821233 -6.1085124 -3.3167048 -2.9079456 3.0667174 -11.658577 3.5598035 2.3222866 0.38115636 4.783532 -0.4411197 -4.367777 8.874954 2.8964906 -2.1162 12.2599745 1.6696136 1.3295125 9.922526 1.4144691 -0.4925595 6.774281 -3.46397 -3.2177253 3.0732453 -14.426153 -6.7608004 -5.6397824 -9.227905 -2.6433134 9.605821 -7.156048 4.285819 -8.3807125 2.8811114 11.498754 3.840535 -4.2686114 -3.9914377 -1.639286 -0.3902687 -0.42496625 4.084547 -1.7898458 3.09055 -9.796971 -4.543133 -1.083051 -0.49046317 -4.409244 6.503468 1.0437359 -1.8730587 3.1683083 4.6936955 4.6400847 5.970426 0.09419743 -6.4598017 0.12350704 4.299501 -8.418361 3.6899557 -8.581712 -0.6801248 -7.2605734 -12.197428 6.0178895 -11.87577 2.5281005 -1.9616892 0.7827811 0.7133848 4.995162 5.437711 -3.6511524 -0.51874363 12.7662525 12.518483 -4.5195103 8.098607 6.450925 2.9251766 -5.9637203 -13.307538 -11.5745325 -10.330313 9.569209 6.4412775 -7.5366735 3.3904662 0.3814323 9.370352 -1.6735796 -1.0765812 2.0766022 12.711082 -4.9470654 3.7757812 -2.61035 1.7703569 -0.4114666 2.3321693 6.166415	GW296115X is an indolocarbazole compound having methoxy groups at positions 3 and 9 and an additional fused pyrrolidine-2,5-dione ring. It is an inhibitor of BRSK2 kinase, PDGF-dependent receptor autophosphorylation and cell proliferation. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an organic heterohexacyclic compound, an indolocarbazole and an aromatic ether.
45267938	-2.0940444 0.98678017 -1.7493128 -1.424685 -1.0463479 -4.2459083 -3.9310002 1.4487941 1.8882644 0.28484136 6.619862 -7.0617957 -0.20307715 11.204658 5.5642366 -0.9073491 5.238926 -0.6387304 -10.211436 4.302583 -2.0742874 -4.787668 0.84186876 -2.917989 0.97033614 -0.98655456 -1.0195422 6.3966165 -2.1865685 -2.0644968 0.6442362 -1.1714451 3.762907 3.8304338 1.6202332 3.5218 0.07459753 1.6230053 1.8331 -1.6492796 0.18717024 1.3637571 -2.3239756 -6.382411 2.885865 -1.8997924 5.9700756 -3.8305166 3.0789235 6.138532 4.4965935 -1.6338623 2.2446473 4.0550504 -0.3179873 2.1466577 -4.5712986 -3.2348309 -2.977603 -1.503675 -1.9825932 -2.8533766 -1.8962853 1.632577 -0.86834127 -2.0701401 1.4384481 3.2641358 -0.3326233 3.4422762 3.206978 -2.3238132 -1.1624297 0.21993008 -2.250677 -3.3466718 -6.025979 8.395027 6.2985506 6.1538415 -0.53030753 -3.7930632 0.10680342 0.7300649 1.2619298 -0.56315744 -1.5649585 -2.0881448 7.3878975 -3.207231 -1.8949548 -3.4358242 0.3533911 -0.30698478 2.0192893 1.5014088 1.9608223 1.3112057 -1.8722625 -0.0038011223 -0.26863068 -6.992404 -5.568442 -1.1852 3.1670985 1.668734 0.21908239 -3.7967427 2.0612328 -1.6120914 -3.9310505 -0.009295538 -2.1615553 -0.22901942 5.2363997 -2.4531283 0.18176672 -1.7945703 2.2715008 5.0308204 4.1311045 0.7931499 -3.2491868 -2.7998154 5.2297945 -5.327038 4.7033916 2.6514404 -5.0048065 2.1533308 2.0192628 1.5729634 -6.1518703 1.3487128 8.153771 4.0202346 -0.5876693 -1.7844057 3.3436277 7.351513 -3.1843836 -3.2244656 -2.8691924 4.1915627 7.5688066 -4.3259497 -0.873949 0.76138633 -4.3311677 -0.81009305 5.104747 -1.5002464 -11.282831 2.3157141 -3.234287 1.9079715 4.7289658 1.2769678 0.12418434 -5.692828 -3.1623116 1.2128627 -1.5672971 -2.6365638 8.277482 -3.1872907 7.7043557 4.9934597 -2.3311462 -2.9194453 1.1111923 2.9490173 4.1134987 -1.67338 0.5830331 -0.17790413 3.7734349 2.0382118 -2.1668816 2.4782128 2.636322 -1.4249151 -6.251749 -2.4840586 2.229998 -2.6745813 -4.705475 3.5399528 0.6414362 1.5089642 2.6651237 -0.23572129 0.5487852 0.6231501 -4.365068 -0.7291478 1.3966587 -2.8998318 -1.219106 -1.5496116 0.7726923 -4.822369 1.0820867 2.8808186 -1.5599264 -0.5043168 -0.7678664 -1.8385153 2.882759 1.6682707 -2.2810621 3.9074492 -0.25432652 -0.0063693672 2.0514925 0.97557247 -0.14926666 4.781174 -1.3226082 -2.3141892 0.98244536 -5.8293304 -3.6017802 -0.8913749 -3.9066184 -2.0247183 6.3120966 -2.540091 1.8463019 -4.3683367 3.5985322 6.955116 1.3834012 -1.8640361 -2.4884932 -0.4030645 -1.1120386 0.72049797 -0.7171698 -2.2057307 0.48253763 -4.580176 -4.0959525 -0.83409214 2.2225637 -0.9516418 3.3244998 0.05310512 -1.8189911 0.48608446 -0.15882617 3.9335587 3.549846 -0.15159684 -2.6766663 -1.0180404 1.5032241 -4.295058 1.6428214 -4.723156 0.17896633 -4.009491 -3.1640556 3.7645473 -5.039309 0.70356 -1.0891317 0.52402997 0.379588 4.1219506 3.9296749 -2.9019644 0.10624617 7.720007 6.1118712 -1.4719224 4.278535 3.9512312 2.5671072 -1.3675658 -7.4429984 -4.0294676 -4.7515097 4.9403634 4.9798183 -3.8115122 2.0497599 0.64883107 5.4886465 1.3809421 0.48201677 0.26235694 5.7173924 -2.0681949 1.4896101 -3.0680299 0.88149554 -1.2705685 1.4606258 2.9683902	Pisonin B is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7, a methoxy groups at position 6 and a methyl group at position 2. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as a metabolite, an antitubercular agent and a plant metabolite. It is an aromatic ether, a member of resorcinols and a member of chromones. It derives from a chromone.
5288275	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442667 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.5693817 4.1598706 -0.91398644 4.832706 -6.645314 -19.856472 8.586226 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0.8487171 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.43328 2.3817832 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633098 4.9739304 -0.2863654 16.601707 4.9956794 -2.291647 7.808334 -0.5915653 11.877016 1.086219 -3.6905894 7.6389885 -2.7648544 -0.8725941 3.1252842 -5.8152423 0.50751036 4.383422 -4.437411 -0.54989594 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.454161 -12.579928 9.074044 -0.73656255 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844388 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.043358184 8.8116045 3.7954543 -0.40315825 2.1368506 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.6749847 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.32535 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997386 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.3643928 -2.460676 1.2909333 8.137972 8.710623 -1.921868 -0.29101917 -9.155352 1.3946896 -8.078786 -0.42089662 0.3279086 -3.907982 2.8614953 -6.4648128 2.2520626 -1.2114959 4.9758472 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600442 6.1438656 2.0800614 -1.5055801 -6.408725 -2.9119558 -4.565031 6.165231 -0.7567419 1.0560912 3.137231 -5.600255 -1.9175832 -2.312533 0.45931488 7.3982625 -2.7152824 -8.305139 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587898 8.599746 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511875 -1.9634633 -0.5530569 7.0604153 2.4884422 1.3616647 -5.3159018 -1.600214 -2.83245 2.7711592 2.6155043 -5.8709855 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.312571 4.0227675 -6.888741 -3.7220259 1.6996773 -0.09850146 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545533 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781816 0.26579568 7.218932 -6.6903243 -5.2253346 -4.1757736 9.667438 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Alpha-L-Fucp-(1->2)-beta-D-Galp is a glycosylgalactose consisting of beta-D-galactose having an alpha-L-fucosyl residue attached at the 2-position. It has a role as an epitope.
33958	-0.01606977 5.4298615 -2.108575 -3.4933064 3.8745718 -1.5128015 -7.017221 3.9340644 -8.746923 4.816388 7.1862807 -9.521846 1.9233265 5.747611 3.9314845 -5.8917894 3.390694 2.3351812 -12.791192 4.448933 -5.915621 -4.816165 -1.5956318 -11.606476 -1.5966923 5.7377734 -2.8048327 9.519666 -3.7853575 -10.949358 1.1403464 0.19277391 -2.3576 7.584617 3.350412 4.902311 -2.9422464 12.044098 -0.21661776 -1.169172 -3.103429 -1.4411235 -3.1610456 -9.655585 0.24256071 -1.3938015 6.6208234 -6.030204 1.0333072 6.034685 9.076006 -2.6263525 4.514453 6.118827 -0.6073268 -1.8879585 -0.93865156 -6.496485 -5.009927 -2.130745 -4.4436445 -2.835549 -0.435732 7.6220756 2.0975754 1.6302626 1.8048148 -3.1141086 -2.4501612 7.6417704 0.7125919 -2.031135 -4.8723226 3.5809183 -3.7364593 -1.4769635 -2.8862963 9.026848 11.542859 8.132723 0.345002 -1.393703 -0.2561311 2.946809 0.68360436 -1.2515221 4.1205516 0.71675634 14.775321 -2.5027893 -0.81854945 -0.7814717 -2.3614993 -1.7633786 0.74000025 1.9302236 1.3969773 -2.007793 3.900352 5.596417 -2.4585962 -4.926755 -6.2503166 -0.51434815 0.061628453 4.5989413 4.227312 -5.000603 -1.1437633 8.974813 -6.943342 -2.1582325 -10.981105 -2.923543 7.653696 -1.2753619 0.9214634 5.978235 0.6550101 8.909793 8.235592 -1.271425 -6.8617086 -0.836078 10.986954 -13.758441 12.121078 8.107807 1.070445 7.0959034 12.71034 -5.856738 -11.167845 7.728396 11.375912 7.44606 -1.0578041 -3.1757784 6.761984 5.8129444 -9.635248 1.6615434 -3.8589697 1.2974447 8.010629 -11.671163 -1.8751264 2.876568 -7.233493 4.20417 9.130245 -4.8679595 -13.052086 4.506514 -4.023837 -1.6332105 8.358293 2.9744954 5.6389885 -7.217204 -4.468586 -0.6954948 -10.6994915 -2.4631162 12.347786 -1.778591 10.262048 10.174251 -5.7223797 0.3994522 4.516402 3.275939 7.034029 0.32887802 1.3929693 -6.489032 10.891108 4.7820854 -12.598365 -2.8116295 5.5939574 1.7447535 -9.975834 -3.7721741 5.4549656 0.7045878 -8.2921915 10.501869 -1.5372969 1.4603581 4.2116394 2.0627167 -1.848855 3.2714968 -3.4366548 -6.100779 1.8714645 0.34931886 0.27251112 2.1879404 1.2098871 -10.818579 0.45502025 3.0232916 1.331124 -1.0048882 -1.7148385 -1.1551354 0.9621185 2.5074904 -6.1698847 10.704109 9.560246 -0.97086114 7.9096127 2.579911 -3.6340325 5.0006084 1.0770178 -3.1057377 0.6338161 -8.8602295 -8.021932 -1.0223752 -13.020071 0.024276659 7.8738832 -2.9164407 4.780908 -6.0124273 2.7973118 9.92927 0.92919964 -8.001138 0.21519172 4.461586 0.09904598 -0.49707052 2.3367815 0.20986973 1.2452645 -3.9954224 -0.765513 0.1004391 -0.9215952 -6.2297506 8.541353 -1.3133771 -5.7119823 4.3099985 4.5066147 3.4886081 9.905316 0.15332718 -4.6525908 -3.9352112 4.594032 -5.9632754 0.4278524 -9.535434 3.714889 -4.3691845 -7.405494 0.19371319 1.1832852 2.0703676 1.8971325 -0.90772104 3.5521784 4.751496 1.0098406 -4.1858835 4.903168 7.016032 16.104708 -2.4739246 -0.8314324 1.3692646 4.871104 -3.0571716 -9.938734 -10.588682 -6.09092 7.088485 8.74435 -0.010774761 7.913151 -3.48135 6.142708 1.650189 0.9084928 4.4702415 9.833665 -4.2397165 6.2354493 -10.100073 4.0657334 4.7188807 2.9879642 7.67759	Tilorone dihydrochloride is the dihydrochloride salt of tilorone. It is used as an antiviral drug to treat influenza, herpes infection, viral hepatitis, acute respiratory viral infections and SARS. It has a role as an anti-inflammatory agent, an antineoplastic agent, an interferon inducer, a nicotinic acetylcholine receptor agonist and an antiviral drug. It contains a tilorone(2+).
5282944	3.507439 6.1482697 0.46226755 -6.158813 -0.22741187 -5.0901575 -3.85645 4.488784 -6.5105777 4.31816 6.1420755 -7.2664037 2.584379 0.41370773 0.14400946 -4.3942976 2.248776 3.9444573 -10.175046 1.9133137 -3.7602568 -4.2485914 -0.49781746 -10.014964 -3.7735102 5.1751266 3.1833045 8.638407 -5.4100437 -5.9050207 -0.20799029 -3.449594 -1.5275756 5.7185693 8.549792 6.3389688 -2.049499 8.422722 -1.2397212 5.4314837 -0.61714804 -5.7832947 -0.1695543 -0.7573932 -8.175664 2.1829498 -1.648495 2.1125164 -1.4692426 3.654112 5.67338 4.1709485 4.436294 5.2749705 1.7552551 -4.662119 -0.20839727 -0.112662986 1.6645696 -3.929022 -0.13775094 -8.554495 0.8395327 9.675902 3.2977676 0.77398384 1.0947778 -0.9114443 3.369037 -4.3318224 3.183958 -0.7156702 -5.04214 2.8908756 -1.989945 0.92820704 -2.9422274 5.553963 2.1844149 2.473194 -5.0317287 -0.750269 1.219222 7.617484 1.424907 -1.8894471 -0.3552061 0.8839144 9.458502 -4.6470966 2.4907176 3.9661562 5.4538765 -1.0402079 0.16644505 0.7054496 -0.36500528 -0.38782972 1.5737 4.154071 4.1768017 2.0083919 -5.1871066 -2.1096413 -5.4971642 5.259274 -1.4920219 2.2468803 2.8207479 6.177838 -4.487906 2.126269 -8.303214 -3.1836834 -0.44667977 -0.8782275 -3.4594254 5.3951564 4.7486925 8.764387 9.5899315 2.0075061 -1.684659 0.6437084 4.304922 -12.373782 6.6373477 9.265531 -2.187329 5.0113664 9.0118685 -4.5363784 -3.7116063 2.4619946 6.3048377 -4.2201777 2.4014196 1.5793017 11.910387 0.8797735 -3.918582 1.1764812 1.6156055 4.9765806 8.240045 -13.007309 -4.471398 7.3136363 -6.2274647 0.226402 0.14174816 -1.7220726 -7.7185044 3.4771295 -1.7802054 0.54799694 2.6798823 8.468964 11.860096 -0.9900086 -9.163724 4.4163055 -2.0215807 -5.3903046 6.580673 0.25478712 4.8916836 7.939734 -3.2558565 4.991937 1.110005 8.428362 -0.952464 1.7721093 -2.84614 1.2587868 11.411736 4.2593455 -7.953769 -8.508255 2.1171837 0.74641573 -6.4256988 0.61471653 6.2556267 4.228117 -3.7307832 -0.88738275 3.8437557 6.904033 2.9890637 10.445253 -0.6854715 -2.3830166 1.602353 3.4282484 4.034881 4.1466765 5.2414007 1.1786717 -2.3322785 0.85587555 1.6747184 1.5714123 1.3421869 -5.2523274 1.170187 -2.3801024 2.8543773 -0.4228443 -1.8225119 1.599781 5.090308 -7.477582 2.8654528 -2.584928 -3.3670642 -3.9352417 6.5526886 -3.3623781 -2.7446482 6.3363743 -4.3611183 4.44799 -13.809754 2.6689513 -5.576438 1.1891929 -4.367882 5.955143 1.4876223 1.6708782 -2.064788 -3.672081 1.9719282 -1.3210543 6.9230113 -1.690987 -4.907534 -3.7498708 -2.6873977 -2.1193838 1.970041 -2.8621492 2.2394865 3.473617 -0.60058826 -1.490022 -4.3597775 6.429484 6.298689 0.27082658 -0.81821537 2.537676 1.4373199 -4.1427045 7.37028 -3.4346614 -6.601378 -4.0705056 2.9938765 -5.3145905 -2.36046 -3.381393 3.0417328 2.385046 4.871397 -4.286044 6.569751 -2.5327358 -3.6346433 -2.8388577 0.97990406 1.9959967 0.54053354 9.178964 -2.2647 -0.24075621 5.1794124 -3.8877172 -6.4261603 2.6180336 -2.060348 0.21148872 6.9327993 3.662258 0.6233269 -1.0125399 6.4940834 5.4360166 6.543585 1.705209 4.6806808 -1.2268139 1.3238559 -4.44968 2.8408794 0.83374727 3.81709 3.4421172	9-HODE is a HODE that consists of (10E,12Z)-octadecadienoic acid with the hydroxy substituent located at position 9. It has a role as a plant metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a 9-HODE(1-).
25171703	3.9136276 12.024083 4.5547876 -16.20167 1.2277415 -30.242285 -5.4054193 10.226816 -0.8437544 11.087772 10.746321 -23.840689 -3.7414563 4.7655773 3.0169344 -13.632073 -0.41042757 -0.3657348 -40.417225 9.970287 -18.971273 -19.50075 -9.657084 -29.243969 -17.15902 10.527505 4.8178315 28.124054 -13.219562 -13.627634 3.09976 -11.980985 -3.9871938 20.12127 29.537348 10.3043995 -13.670846 31.890406 -4.5393496 11.971437 -10.292363 -12.09334 -2.405518 -3.0806675 -23.335054 -4.8278704 -4.687171 11.137986 -0.11364125 33.210777 20.452778 3.5476263 18.60296 12.920369 19.415054 -10.740491 -1.7890795 5.33669 -2.9421551 -9.867227 -0.624352 -29.193998 3.437268 32.271584 1.6597495 4.5040903 5.563787 1.8577437 8.170648 -9.373629 -0.47209692 2.2220995 -19.153776 13.651291 -5.5518274 -6.060702 -20.976461 25.34909 3.9024484 11.347931 -20.158287 -4.645594 -3.190711 18.543066 9.136872 -6.682197 11.493921 5.9225583 33.898132 -12.646545 2.460556 10.650898 6.9967 0.73547304 0.019658647 -3.4458613 12.046994 2.8626835 6.096895 12.078796 15.23724 7.809713 -21.483496 -1.6599834 -8.633674 14.014977 -0.72934604 2.076529 5.1408405 20.467447 -16.341324 12.508503 -12.721863 -5.3812184 12.598178 -7.9355097 -5.1175756 15.472264 19.327839 28.321686 29.107004 10.557756 -21.456535 -4.237496 10.849348 -43.59778 31.214214 25.625856 -7.3511267 15.096523 25.739626 -12.082979 -19.936787 24.584816 27.926514 -0.82023865 12.360078 3.1866736 37.319397 9.404576 -22.808605 2.0227861 -0.5641676 10.8300495 39.038887 -38.0408 -16.604109 31.039026 -24.925337 3.4546592 10.143742 -0.5891862 -21.805813 11.624776 -5.744226 8.643747 23.923763 28.952623 42.36222 -3.965252 -33.117767 7.129986 -16.78273 -16.338509 14.834144 0.21432832 36.40721 24.831467 -20.35703 9.944931 13.937521 31.896973 2.2625673 3.3448367 -11.460259 -3.0677397 36.594772 24.79865 -27.676964 -31.31468 -4.245794 8.326664 -17.818531 3.515772 16.10405 6.6266136 -4.727858 -2.0404015 14.53523 19.704712 10.667113 31.79103 -2.5810006 2.5191684 2.3141527 4.463001 7.350918 12.226671 11.303547 7.770336 -11.339444 -4.4656825 13.4839325 22.425123 7.0902724 -14.093498 1.7193875 0.7513175 4.655811 11.095379 -6.2833652 -7.818425 0.07972352 -20.803778 -5.2950697 6.705654 -12.706765 -4.136301 18.74649 -10.704732 -10.73244 8.856006 -13.03563 16.918224 -37.770794 -3.553174 -18.90486 7.6111083 -5.984314 22.52495 2.9790401 9.248189 -6.8074017 -8.238819 4.8559737 2.5909793 31.187742 -1.3476812 -22.841173 -5.2477827 -8.289456 -2.0195653 8.913508 -7.517314 12.28162 9.673593 4.6364455 -13.6462965 -13.1266365 7.937974 11.746816 2.626112 -6.9335666 7.766755 4.8289213 0.6784401 8.00878 -23.100647 -15.906827 -0.93447626 -2.631352 -15.3653145 1.0653132 -9.731209 12.702787 -2.1482666 7.7801747 -4.9403896 20.82088 -5.4882073 -7.220175 -12.930833 1.312474 8.060413 17.24518 25.53488 -6.909338 -10.261288 20.331697 -5.331066 -16.10886 -1.2912949 -6.191825 1.6032887 26.601599 -1.2974837 -2.6359499 -5.370924 22.865961 14.142011 23.321083 2.3137622 27.00175 -5.770954 5.4261336 -29.587492 7.353654 -3.1487668 14.668257 13.756792	2-O-palmitoyl-3-O-[(2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoyl]-2'-O-sulfo-alpha,alpha-trehalose is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
443565	-3.8836677 4.734996 -2.144187 -0.5286971 -5.803857 -13.85079 -0.5114281 -2.8199396 10.599624 6.5662947 1.1507572 -3.827139 -10.149053 15.420032 4.3292365 3.1034243 11.875081 -4.7318068 -26.045605 9.350666 -7.096175 -20.527834 -10.872566 -0.07020891 -9.559428 2.7156026 -2.1104958 11.37524 2.9223585 -8.5827875 5.858395 -3.3742416 -0.4598176 9.294574 20.29472 -2.3259337 -5.302424 9.485677 -5.459264 -2.8277 -10.831599 8.347056 3.1473188 -4.876047 -1.481579 -7.8586545 -0.060879707 3.4010506 1.0348188 18.131763 8.684209 -6.9330306 11.071248 -2.2548063 11.700864 5.8978925 -6.9696126 11.148507 -4.933218 1.7214319 4.665504 -4.0773025 -1.5082998 14.125519 -6.3923063 -2.1218414 7.4243155 10.97596 2.9035351 -8.879748 -5.9131117 2.7650335 -15.077025 2.6042898 3.2992387 -6.9592276 -15.310923 14.908045 2.8116922 7.816824 -12.134914 -2.319014 0.535849 6.9976583 4.6892667 -6.097385 8.571036 -6.2882657 12.74133 -6.1535006 -2.912077 1.6241046 -3.0916135 1.5763445 -7.0896254 2.391404 5.081293 6.244013 3.874919 -7.1505294 8.876178 -9.241323 -11.803726 0.9633028 13.424402 7.1363487 -2.7516925 -6.7738147 -4.064076 7.6472745 -10.153021 3.7826962 3.1051888 -4.36273 16.083046 -11.548015 -0.078581646 4.4578905 11.516392 6.2801533 4.6166444 4.4613624 -8.459417 -3.3912306 9.745571 -21.347176 19.82844 5.4304695 -12.675245 10.559589 1.8485153 3.6156473 -17.046108 14.7934 23.670095 5.011571 6.679886 -0.6585834 13.010489 17.14803 -5.321736 -0.08148676 -2.337568 2.443206 11.638945 -3.0099902 -8.6725235 14.034163 -14.696506 -1.4203408 3.106495 3.8464055 -14.124245 5.8349457 -0.38490456 -1.944075 17.87751 4.806458 14.406738 -10.801077 -14.724571 3.1317134 -6.8683014 0.1270887 0.7596179 -1.3437018 24.951788 11.678446 -14.341693 -4.2903666 8.889015 15.26267 4.1678452 2.5352342 -7.849712 -4.2365003 5.0359874 11.178423 -2.0177252 1.8274473 -11.208198 1.6118819 -11.910608 -0.4784571 0.15861218 -7.5035033 -1.437134 -0.47610158 3.7279534 -1.5553389 6.6484385 6.4294944 3.7818756 4.036736 6.1718717 1.0184082 3.6195724 -0.41820428 2.0196836 5.256859 3.1100671 0.23105538 5.2912226 16.159664 4.34915 2.862104 -0.44279337 -0.45643553 0.74616396 5.6716113 4.351004 -2.953754 -3.9771535 -6.3949704 -3.4924035 8.543575 3.4686635 0.9402277 -2.2652307 -3.6049004 -0.472721 -7.689441 -0.43514335 5.6894517 -4.416363 -10.977671 -9.58018 2.093224 4.3254457 1.2736989 2.424326 2.4125044 5.256638 0.7145465 -3.509497 0.7705655 6.138364 -0.63679016 -11.247341 -9.419608 -6.4876647 -3.1947198 -6.953573 1.549005 4.9844637 -0.108111225 3.2021887 -2.4020376 -2.4181223 -11.446267 8.328006 1.9734545 -6.442203 10.682247 4.633867 8.557305 5.0786953 -12.256189 -3.5210845 5.274486 -12.935406 -1.2732155 -5.8448014 -1.1429935 -3.6790385 -1.317263 5.0690103 0.34749982 10.327531 1.2559693 2.1581779 -6.3574495 0.19547015 0.8791679 11.675809 4.876698 -1.249511 -2.684021 0.95974743 2.4735022 -9.664707 -5.659768 0.5439856 8.431866 3.856659 -10.7203665 -9.898727 -5.366474 14.137713 4.85459 0.06644595 -10.203466 18.882586 -1.1973768 -2.7561355 -17.477919 -0.44586506 -7.2971 1.5015672 7.7588463	3-O-(alpha-L-olivosyl)oleandolide is a macrolide that is oleandolide having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has a role as a metabolite. It is a macrolide, a glycoside and a monosaccharide derivative. It derives from an oleandolide.
6450533	-0.9922 7.569606 -5.0009017 -5.957211 -6.9098067 -9.437735 -9.871562 -0.15306254 -2.1797874 1.9727585 8.148804 -11.60011 2.3219936 9.851923 1.5101454 -4.947998 3.4782186 -0.8884662 -17.883062 3.4863849 -5.4524684 -11.526366 -3.6831083 -4.187462 -6.597413 -1.9428077 1.1110442 13.81567 -2.1054265 -7.7956114 0.75433326 -7.383532 -1.5061332 7.6908097 8.888295 8.681405 0.12886302 2.2472365 0.03636372 3.0490706 0.043932125 -1.4357969 1.3748165 -8.995638 -3.4379952 -5.498857 2.1189065 -3.2875023 -0.32647872 4.9415946 10.541289 1.0499736 3.855258 5.7362285 -0.34263557 2.8701367 -1.9292604 -1.9678451 -1.4633474 -4.115476 -0.5250468 -7.045412 -2.5564008 8.404471 -1.5603719 3.1822393 9.787063 9.099689 -1.3160199 2.0673332 1.0802851 3.691059 -7.280958 -2.9813828 -1.6087475 -2.6272717 -6.695085 11.752897 7.3548846 12.849795 -1.8933725 -0.003545612 1.7228463 9.162309 1.7598047 -5.913841 0.533406 -3.5051482 14.896865 -5.2410183 -1.6986088 -3.8816912 0.35268027 -1.72071 -3.919465 7.3611803 0.82135206 5.310556 -6.3803787 -0.027038194 2.5618222 -8.5764885 -9.067793 -2.892885 4.269258 1.5473378 -1.8541012 -0.9960831 -2.7105157 1.9840409 -4.8616943 -6.1572714 -8.291308 -5.2806764 4.954547 1.144094 -1.4919207 2.8158617 4.0685835 9.301502 4.300317 -2.648777 -3.8052444 0.48795512 5.345893 -10.468875 11.896736 6.59301 -2.9579961 1.536147 10.125602 -1.1545697 -8.631438 2.2619417 11.173501 1.6387144 -0.015364617 1.0814584 8.014245 6.47731 -1.061469 -1.7033534 -5.505845 4.165638 5.9665656 -11.111885 -4.2125683 1.4507263 -4.449135 -6.937006 -0.03962609 -4.831607 -16.473124 6.2493587 2.6356037 -6.2087913 4.168144 3.6706564 -0.028420635 -6.1646447 -1.3299638 6.1403184 1.3066437 -7.3774843 3.8462114 -1.6356002 11.20701 6.3642707 -7.0386295 -4.862189 -4.5107136 9.910248 3.1598885 -0.11579515 -4.7479467 -4.4504046 5.7319827 3.1700032 -4.1766267 -3.635085 1.6434281 0.5744829 -11.171798 -4.683452 2.6440823 0.019013852 -13.029727 8.149912 3.5656147 3.7354016 5.3133826 6.144849 0.5150977 -3.6538498 2.3932657 -4.3271074 10.77093 -1.7419636 1.175843 0.627562 0.8015337 -5.5717616 -0.62681586 6.7468705 -0.056136917 1.7688541 4.618098 -6.3057523 8.581994 -0.3418467 0.72825503 4.7601767 4.1621537 -3.3047276 3.5915084 1.7136142 -1.3025515 0.5838387 -1.1857598 1.0137062 0.8156281 -6.6715393 -3.6539066 1.5021919 -7.7414527 0.11285185 3.2551613 -2.5534666 0.56783473 1.3375862 5.0134254 8.145135 4.878088 -6.516136 6.1463404 -1.793821 0.41217703 -3.2333798 -2.9556413 -6.11211 -6.7601147 -0.98982245 -2.5658042 0.9600638 0.72142625 -3.4227743 0.4028957 -0.6021632 -7.4484835 -4.437038 5.6962366 2.9581587 -1.2033248 1.5786097 -2.1923945 -2.5753293 5.6245556 3.5997875 2.203168 -2.6656332 1.4055617 -5.98404 -4.7585464 2.349781 -2.7796166 3.0117316 4.47097 2.5767422 2.6357074 -0.51266134 4.6024313 -7.1749334 -2.4897337 8.431006 6.606344 -1.0530207 4.4627132 11.007166 1.2955835 -4.7737346 -14.045236 0.38217637 -0.8449033 12.046022 6.01597 1.1398016 -5.194932 2.891004 6.754048 1.7234706 4.1599846 6.1484594 7.158266 -5.01882 -1.5588686 -8.803054 3.7407851 1.6375873 -1.3511723 6.1570883	Chaetoviridin A is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. Isolated from Chaetomium globosum, it exhibits natifungal activity against plant pathogenic fungi. It has a role as an antifungal agent and a Chaetomium metabolite. It is an azaphilone, a gamma-lactone, an organochlorine compound, an enone, a secondary alcohol, a beta-hydroxy ketone and an organic heterotricyclic compound.
136264487	2.0081673 6.587842 -4.379083 -1.1095073 -2.4284754 1.5653555 -3.3743114 0.8923784 -1.8767389 2.1556385 5.4303875 -2.7826898 2.7046711 5.962201 1.2211136 -1.187152 2.859481 0.78349805 -7.486982 4.270451 -4.5620637 -1.1354836 -1.3702964 -2.1877677 -6.5337415 0.8549577 -2.6316814 3.423339 0.6700187 -3.758268 -2.032251 2.1650183 5.777916 8.231042 3.352903 3.5645397 2.9525821 -0.34140295 2.1201916 -1.4295725 -2.368889 -2.301476 0.89439774 -2.2978046 -2.2389133 0.9446115 7.7731037 -7.1956234 -2.175416 -3.9378746 3.6958675 -0.6979468 5.0281267 2.6297715 3.0188043 5.784097 -1.6173053 -3.005336 -4.55216 -2.2531295 1.7362466 -2.1657975 1.884686 6.630659 -2.7112637 0.41097358 -0.19090065 2.6202736 -1.997362 1.5256155 0.212552 5.4009542 -4.388473 -4.523236 -2.174293 0.3331913 -2.6777987 3.2222586 7.4789553 4.4836817 1.5802907 -2.7184603 4.170903 3.4228811 -1.5055391 0.39046073 2.872289 2.467669 7.2647347 -2.884025 -4.8864236 -4.602465 0.8691217 0.9422202 -3.647089 5.354541 1.5233753 -0.9955058 -0.47408363 1.927344 5.417077 -4.8492336 -3.3598585 -1.9511616 2.315283 -1.0781394 1.654183 1.987669 -0.79700077 7.081532 -1.7692721 -1.6570637 -4.3912745 -5.3355 0.22876284 -0.41608167 0.8792919 0.08145314 0.41021758 3.7790146 2.4405222 -5.5795865 -6.4606724 -1.06455 3.7525926 -4.768422 8.380204 0.74513626 1.4456806 4.9266005 3.0571706 -3.698285 -9.104644 4.4018364 8.411558 0.60359436 3.2049546 -2.6707609 4.4056625 2.643763 -0.4500347 1.297003 0.97789377 3.0965788 5.0472784 -4.6739216 -5.45042 7.947616 -5.5143905 0.5677984 3.2074082 -1.65275 -5.8282743 0.45896608 -1.525409 -2.5060503 4.627364 2.3434534 -2.3701792 -5.816823 2.5288823 -0.25530446 -9.99864 1.5240282 -0.8401899 -6.4511504 10.379758 4.3656354 -0.23286855 -0.34513593 -1.7302783 -2.7649398 6.590285 -2.3323462 4.3432755 -3.4575877 3.101802 -1.9746327 0.9083016 4.2630982 2.35093 -0.5711901 0.32094842 -4.2165065 3.5183957 -0.5040989 -4.9983697 5.294709 -0.41300634 -3.4436593 10.697623 2.4213057 0.44600776 -3.4103568 -0.49031436 -1.1722968 0.57297456 -5.0712924 -0.029513162 -0.853873 4.51083 -5.5188537 3.8269687 1.7364122 0.71656084 3.1789734 -1.2103293 -3.8577862 3.6405878 1.7734092 0.23907581 8.087527 7.208299 6.3298206 6.8588905 3.8396008 -0.044919014 5.4812136 -1.9604285 3.9077191 5.4568744 -12.3089285 -2.2635477 -2.4744585 -6.2372246 -3.271471 5.4116592 -10.62207 3.5497277 -4.0546284 2.1209385 6.124674 4.052663 -1.6709442 1.3682828 1.7971021 -1.1809508 2.1247623 2.4116971 2.4500117 2.679918 -8.093366 -3.9867258 1.942072 -3.1131933 -0.96053594 6.01968 1.5955714 -4.4636207 -1.5537094 1.4513588 4.2362847 6.817878 0.27613175 -3.1234555 0.8425793 3.0566425 -1.7673239 1.1163374 -5.609984 -0.9419384 0.36346185 -4.405053 2.8686292 -3.2503502 -2.491785 -0.5922401 1.2344867 2.434986 3.3700237 -1.279501 1.1666498 3.4868906 3.9771416 8.265218 -8.065417 2.3307693 3.0915015 -3.2671256 -2.6301444 -3.7113047 -4.108046 -5.156468 4.134923 2.535693 -1.6483667 -0.59838283 -0.0598135 -0.65253764 -1.6312287 2.7998374 0.36825728 2.107648 -4.168849 4.4659114 -2.0929732 1.0343508 8.64758 0.60121953 -2.5605147	3-(4-methyl-1,2,3-thiadiazolyl)-6-trichloromethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadizole is a triazolothiadiazole that is 1,7a-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole substituted by a 4-methyl-1,2,3-thiadiazol-5-yl group at position 3 and by a trichloromethyl group at position 6. It is a fungicide with a wide spectrum of activity and inhibits the enzymatic activity of pyruvate kinase. It has a role as a fungicide and an EC 2.7.1.40 (pyruvate kinase) inhibitor. It is a member of thiadiazoles, an organochlorine compound and a triazolothiadiazole.
56927760	-0.76908666 5.1266627 1.5912837 -5.9766073 1.3863434 -7.754034 -3.5149581 3.125045 -6.4603953 2.9264953 5.947301 -5.0072575 1.3873837 -1.7504356 0.5341934 -3.448082 -0.6170353 0.046498742 -6.8562036 4.1634574 -7.4563828 -3.4483929 -1.5777259 -8.1596775 -1.9821208 2.423527 3.3172264 4.1221814 -2.9865525 -6.510027 -1.2070646 -3.9788053 -0.08738263 4.745672 1.1796428 4.9945545 1.1736873 5.547125 -1.4253589 7.3229594 -4.0301967 -0.5904285 -0.21507034 -0.86980414 -7.049366 -1.2190144 2.744929 0.9530466 -2.572161 4.498269 6.3138304 3.309448 1.0268819 3.0132108 1.8710346 -2.1130586 2.916233 -0.03583467 -1.7658532 -1.1590061 -0.5575301 -2.2484126 5.12512 3.843774 -1.8195598 2.9754055 1.151956 -0.59268695 -0.7195683 1.4238724 -0.5900771 4.876751 -5.6915674 1.2947462 -2.5746603 0.20254928 -3.3995814 0.7135452 1.5712602 4.930116 -3.5072432 -3.9694443 -1.2600625 4.009888 1.7647153 -3.2887933 2.1074624 1.6801087 6.1121554 0.6645974 -0.35772687 -1.7297593 -1.1360644 4.2651315 0.25760382 1.3912954 0.18526806 -0.92833716 -4.0322385 2.1901958 1.406961 2.0814826 -3.5489671 -3.1531496 0.69952387 -1.1990489 -1.0224855 -0.20781866 0.29955178 5.412737 -3.5561664 -5.2391043 -6.408875 -0.16509777 3.3783698 -2.8407626 2.3086264 4.0319457 1.0130175 4.7499113 3.266062 -0.9130942 -5.09632 -0.92416614 5.5268774 -7.549496 6.0039144 7.4285936 1.1596712 3.1907747 8.519776 0.17844161 -7.2402797 5.5624332 5.645809 -0.9992896 -3.2276068 -4.0532117 7.0493937 0.87686425 -2.89809 -1.5320117 2.184235 5.445007 10.216187 -9.032588 -0.9319099 3.894551 -6.4870896 1.818416 4.7210164 -2.4255226 -6.67048 3.6565475 -1.5527971 -0.43134415 5.5150523 2.5087936 5.4552765 -5.759925 -5.296955 -1.0669454 -4.078071 -5.0279255 4.7424994 -3.8461611 9.696465 3.3179595 -4.0895195 -0.66544163 -1.7973285 2.9310775 2.9901953 0.5642188 0.7460141 -3.121192 10.074411 5.7793546 -9.568214 -8.75645 6.755547 -1.2556591 -3.8881679 2.865011 5.921181 2.5406814 -3.908438 1.482133 1.6040752 3.0717745 6.352713 3.9732647 -0.05315686 -3.5523665 -4.1014323 0.20975189 4.8546505 2.8661642 0.6700737 -0.568614 -2.4786613 -6.2142887 3.5492501 5.040027 -0.25205517 -2.470065 3.0361478 1.3589336 4.349395 4.0764174 0.97223026 2.5031674 1.8771813 -0.48448366 3.6847632 3.2319112 -6.772367 1.0981108 2.3561544 -1.8618429 1.9646211 1.278971 -4.3953667 0.7753811 -10.065027 0.77734905 -0.29029727 2.0675652 -3.8767219 2.451143 0.48714873 4.3898497 -4.26528 -3.0357194 1.3270562 0.7891049 1.8053644 -0.17945722 -1.0467935 0.31179634 3.4694655 -1.0398703 -0.4524389 -1.2536108 2.2050326 -2.5386317 0.43999913 -1.67773 -5.5662217 4.238824 5.932182 5.691412 1.737457 2.3821979 -4.2900596 0.12993267 5.9354377 -4.166851 1.2964897 -2.6306458 0.08798309 -4.621241 -3.6318233 -0.9155848 -0.37805766 -0.21373421 2.2294111 3.0043101 6.123036 -1.216258 0.04356019 -1.3293471 2.5320432 4.8650465 8.067051 -2.413553 -0.5200222 1.7033262 -1.1329889 -0.7845832 -5.1124926 -2.4853163 -4.1621428 4.3552914 6.93451 -0.082519464 2.8944678 0.4735819 4.084587 -1.465836 8.067689 -0.5798878 5.9681973 -3.313368 -0.5926841 -6.990418 0.3747139 1.1100109 4.277401 4.1151037	N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-cysteinamide is a cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and (R)-2-hydroxy-2-phenylacetic acid. It is a secondary alcohol, a monocarboxylic acid amide and a L-cysteine derivative.
440317	4.0514083 16.141756 1.6237904 0.1168652 6.3338017 -18.66655 -1.8151833 10.334787 11.123853 6.9343214 8.280306 -11.317596 -4.1746607 12.658485 5.6310787 -2.0220375 4.4370327 -1.8510439 -23.390263 11.654024 -10.567101 -8.846814 -16.25138 -3.7164943 -11.086408 1.462937 -3.2352135 8.829182 -0.8428481 -8.043635 1.6637549 4.273385 3.4365606 5.7154775 15.194355 0.27096742 2.633201 9.388419 2.848533 -6.701465 -8.660577 4.690612 -5.0045595 -4.357014 -10.292691 0.5465753 4.725639 0.3770456 0.7700134 4.6797633 12.302385 -4.8788095 6.4075184 6.1089973 11.5455 -4.517 -2.6232548 -1.8546851 -8.092349 -7.5900893 2.0219083 -5.570019 6.8682265 8.471876 -5.0255613 -0.19750291 0.6430372 1.3879341 3.298366 1.952674 0.89188695 2.5888655 -14.313321 5.1198006 0.47620404 2.1939273 -13.1304245 9.310837 3.099972 3.6679986 -1.7244071 -5.7524037 0.40932456 4.6202536 -3.094477 0.10789594 12.26189 2.579604 8.352087 -8.910257 -2.6470244 -4.1670113 4.272383 -1.6200876 -5.025607 -1.2412256 10.400032 -2.6246755 4.732191 -1.6665279 6.4746404 4.331279 -11.16721 0.34164533 3.1354313 -1.4549794 5.245433 -0.77277774 4.391633 12.446978 -10.616879 -0.87727475 -2.7375937 -3.0938072 13.6580515 -2.6834035 -1.8132266 0.51903653 11.754916 6.1958947 11.960392 -0.5919582 -21.407803 0.8380803 8.864892 -12.864949 20.672876 8.196017 -3.682117 12.852036 3.683108 4.1060443 -12.905753 12.913903 21.728958 0.79230917 9.222709 -0.97972566 14.95174 12.954575 1.245371 -2.020838 3.220678 8.0014925 17.326437 -8.324592 -4.3377833 18.884384 -16.255611 3.193159 13.190029 1.4870465 -19.369375 0.33518174 -3.3826413 5.400815 14.682486 13.332745 13.678613 -6.8655577 -5.845658 -1.0538654 -18.341534 -1.9360869 3.8912058 -9.410304 24.953762 5.1747346 -6.2621136 -3.3164668 6.306414 3.3090808 11.702437 -6.550643 0.49548575 -2.7479367 12.075763 1.8541423 6.3005924 4.7999005 -5.2969074 -0.29009858 -1.6963766 -4.7509465 9.919423 -1.7697463 1.9994402 -5.5484915 -0.21643868 -6.93951 12.375373 4.156268 1.631081 -2.1592581 -4.357195 5.3658104 -0.1615982 -6.006093 -3.9041157 -1.4001062 -1.7501748 -5.8775616 9.457768 10.603619 6.638268 3.9068122 -0.041863516 -5.1168375 8.449756 10.506029 2.9837198 3.6854885 -1.5666524 7.7761135 -2.6738815 9.279158 1.6926155 8.64557 6.799944 -3.6424115 -3.977325 -15.151954 -3.8740768 4.6046586 -6.1737156 -9.650641 -3.7741926 -3.4895604 4.6233015 -4.885914 0.19976427 8.0641365 -0.6799104 0.49233955 -3.8269956 0.4629302 10.126764 -3.0624452 -3.9788406 -4.930456 2.1953034 -5.3379602 -3.2860737 -2.291331 8.000875 -1.2508337 -0.6028016 -6.6461473 0.14556758 -3.7222683 4.9403124 5.030244 5.224483 0.76402915 2.4066112 9.35896 -2.7456872 -16.043125 -5.3663626 -0.26141417 -5.0773253 -3.4272127 -1.1948278 1.5395799 2.7874258 -3.9852796 3.3955607 1.9921945 0.76615727 -0.5753695 1.347619 5.9219112 7.2588935 -6.35243 16.652277 4.6870117 2.398258 -9.881003 0.110503085 3.9063215 6.1031256 -8.502055 -4.988668 -0.73856914 4.738396 -11.49175 0.3624149 -7.4250603 2.797606 -4.991599 3.7091732 -4.8797936 8.571445 -5.752223 2.1198406 -8.287261 -5.162135 3.8781352 2.5843828 3.6601818	Adenosine 5'-[gamma-thio]triphosphate is a nucleoside triphosphate analogue that is ATP in which one of the oxygens attached to 3-phosphate group is replaced by sulfur. It derives from an ATP and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate.
25478	1.8145144 1.8343797 -1.510976 -0.2454886 -2.5702634 -1.5115527 -0.63147926 0.18549758 2.9093976 3.0232003 3.5581348 -2.7331092 -1.8124691 5.3066072 0.9372847 -0.7009179 7.098961 -1.0967213 -5.681493 1.8417356 -0.6186494 -6.320909 -2.3680806 1.136375 -2.6589487 0.31582078 0.06470946 5.655938 -0.7482627 -3.8000116 -0.06457412 0.02811544 -0.41780344 3.4845214 4.5347104 0.15334001 -1.2970341 2.0459907 -3.0679195 -1.2053828 -1.7338998 2.4103518 5.0420494 -2.9107242 -2.092554 -0.8489931 0.36265177 0.17115475 -0.017888099 2.1719565 2.6686833 -3.3163643 2.9754472 0.74924487 0.83579594 4.3442903 -1.1503558 2.3750365 -1.204409 -0.56967837 3.8196151 -1.4767958 -1.6082071 5.708449 -2.7000697 -2.6447482 1.8860176 4.3829885 -0.67526555 -2.0761814 -2.6929328 1.0223836 -4.4613056 -0.29855704 2.5497022 -2.065824 -1.4122484 3.9663901 2.4714005 2.9447246 -0.8087307 -0.48036057 -0.9390237 4.2963533 -0.22217411 -2.1916523 0.9258396 -2.5476022 4.684688 -2.796732 1.9880388 -0.3991102 -1.6372437 0.5737964 -1.4450561 2.8369186 0.6750176 2.3455176 -2.7230308 -1.9086859 0.25435036 -5.0244336 -3.1236057 0.3761313 4.1178536 3.1228607 -2.8104088 -4.194736 -1.9771351 4.177293 -4.7100153 1.9234035 2.2858093 -1.7901168 3.7642896 -2.550207 0.19654237 -1.3985426 2.456056 4.210366 1.8102714 1.2161493 -2.0752118 -0.84753585 4.5063276 -5.4255104 4.924247 0.7624264 -1.8583205 4.6924562 1.0250068 0.72245824 -3.1793704 1.3502076 5.32052 1.4290804 2.2458928 2.1258466 3.2655826 5.524953 -2.502093 -0.4527293 -0.6561567 0.9914566 1.6224556 -1.207068 -5.070998 2.5880532 -2.0901988 -1.11635 -0.95112157 -1.382193 -4.2790184 0.5585787 1.4273359 -1.4171646 2.194608 1.3047516 2.871749 -2.6291819 -2.7585762 0.789623 -3.0602076 -1.0594283 -4.554343 0.4264981 5.8266425 2.2878034 -4.708185 -2.6020942 1.4754951 3.5565577 0.123612866 0.8575771 -1.574892 -1.5430772 -0.07307777 4.137565 -0.3693139 1.9690112 -1.7131213 1.571707 -3.7214622 0.035844624 1.1190087 -0.2068282 -3.618076 1.3012961 1.5723869 1.1042523 3.3256533 2.4360368 1.0125065 -2.595404 2.6275592 1.1288769 3.2851706 0.27567136 0.46814805 1.4883649 1.4104309 0.40941525 1.9280126 4.016671 1.6460192 1.9190006 2.6234534 -0.9484933 1.9622116 2.1303203 0.5777473 0.7889058 -2.5328877 -3.0812361 1.2590742 0.8724967 0.23398136 -0.63001233 -0.646789 0.32453668 1.4350079 -3.6485057 -1.4753742 0.12462557 -0.85109335 -4.164052 -0.8517786 0.5170512 1.0310037 1.6400634 1.8034605 1.7621515 0.9828818 -0.62602794 -0.7841486 1.2613031 2.3592896 -0.36722606 -1.8210403 -4.762571 -1.8407114 0.082172915 -2.9143186 1.2006284 -2.6489985 -1.3027738 0.24615717 2.3481581 -0.77015567 -3.2648673 0.7512001 0.6333516 -2.5138795 -0.33938968 0.04918401 3.0173993 2.5729141 -1.518289 0.69480145 0.38468507 -2.6231382 0.0567431 -3.0030482 1.1491044 -2.3226063 -2.44428 1.2960474 -0.57570666 2.2115335 -1.631825 1.4718386 -1.3544687 -0.76633024 4.677165 2.967115 0.5865804 0.1077764 1.0436867 -1.1449054 -2.8481433 -5.0467806 -1.9939955 -0.13843778 1.0080047 0.4133985 -2.9170184 -4.9049067 0.882066 5.3373475 2.6575024 2.074318 -2.1298454 7.3164177 1.876929 -2.469656 -5.4553456 2.0809715 -1.3494514 1.6071001 2.7612965	6-hydroxycamphor is a cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 6. It is a bornane monoterpenoid and a cyclic monoterpene ketone. It derives from a camphor.
7020345	0.36023742 2.4500895 2.304791 -6.643836 -1.0103865 -5.8514237 -1.5612739 2.7305598 -3.4298759 1.9533347 4.7829833 -4.6838903 1.5302508 -4.2194467 -1.6765739 -4.293261 -1.9282513 -0.4368801 -4.2538486 2.6338217 -7.3677707 -5.9930515 -3.0270765 -6.1436443 -1.9804118 3.4622629 4.355406 2.7424169 -2.6142373 -5.187146 0.06484353 -6.366696 -1.5406904 4.859814 3.4923325 3.3194456 -1.1305536 5.000761 0.9663388 7.1748285 -2.6912072 -3.6889455 -1.5235124 -0.8938974 -5.195156 0.049196832 0.6813826 1.231861 -2.425101 5.7202535 6.2304335 1.6489617 2.5237072 4.0476875 3.896598 -1.1533155 4.1378956 0.7677638 -1.7340636 -1.7808551 0.28716964 -2.5514941 3.8130906 3.0827136 -1.5616549 2.2484312 3.8479455 1.3701304 1.0416286 0.021479502 -0.19241664 3.4956496 -5.5299225 -1.0567243 -2.9860935 -0.7281267 -3.709479 -0.5316852 -0.28746858 4.0224442 -4.9667063 -3.6883554 -3.0694027 4.3619514 3.6735938 -2.9485102 0.03729687 3.5055194 4.0640326 0.7494445 -0.088195994 1.597028 -1.1135228 3.3218672 -1.5907516 2.4994454 1.2626146 0.6214721 -2.415096 0.1633978 2.0938144 1.2009014 -3.156424 -2.1894503 -0.9121392 -2.5350382 -1.9475623 -1.8051612 -1.0738854 4.6130767 -4.419069 -3.7097347 -4.658313 1.6012228 2.9774518 -0.92293996 1.2809103 2.8513873 1.6227677 3.4325442 4.4033737 -1.4036051 -3.0375066 -1.0526953 2.8811655 -5.490185 7.313095 6.727971 0.5364067 2.330396 7.159437 0.37104687 -3.8107815 4.6344514 3.507235 -0.7825745 -0.19105276 -0.273548 9.879707 -0.3504294 -1.0269934 -2.5179467 0.6662815 5.1491184 5.2872624 -6.8098106 0.56812906 3.595867 -2.6139472 0.16769555 0.4145543 0.51119363 -4.545747 0.19427887 0.12754148 -1.2158964 5.5780635 2.7398522 5.5099115 -2.16783 -7.4764805 0.82501364 -2.7765431 -5.2132845 2.408986 -5.388791 5.506927 3.3974726 -6.2898746 2.0954375 -1.2593226 4.774736 0.75334215 1.5267749 -0.498644 -2.7116506 6.5990005 7.16115 -5.6384964 -9.262064 5.20599 0.5390896 -2.9236805 3.7739544 3.5635276 0.6008411 -2.7571826 2.0535471 2.3388739 5.3385916 4.835781 6.285473 0.024709651 -2.042214 -2.5734925 -0.20800915 2.4919825 3.495449 1.6775658 -1.0595655 -3.928759 -1.235916 2.439459 4.6996965 -2.7555752 -1.8522015 3.514742 3.226274 2.080793 3.8148317 0.21792716 -1.3244936 1.0730859 -0.7071493 1.893195 2.5688832 -6.384709 -2.0940702 1.6182803 0.9495198 0.698487 3.173084 -3.452504 2.415332 -6.676716 0.5091922 -0.6933502 1.9787858 -5.7361937 2.5207725 -0.6000861 1.7990233 -5.7979097 -3.5259519 4.145737 1.4250829 4.1254516 -0.5937341 -0.56777513 2.0679977 2.9491806 1.8259588 0.434916 -1.4136264 2.1048949 -2.81382 -0.9842974 -0.09121629 -4.358598 1.8511465 5.8566313 1.8808545 -0.46506613 1.701768 -1.7807868 -1.3751105 4.2955112 -2.3025048 1.7125849 -1.4028862 2.2649937 -3.868426 -0.7129977 -0.11197572 1.4325118 1.6386069 1.005212 2.7703116 6.2266493 -2.3366323 -1.2832341 0.10802843 2.7889671 2.6849012 5.102024 -2.4331965 0.085694894 -0.4425707 -1.3698472 -1.085679 -2.9357934 1.2797358 -1.2533491 1.4030428 6.318785 0.6458778 0.37426442 1.1107403 3.071661 -1.7646792 9.480113 -1.0563321 4.0437903 -3.504416 -1.6807225 -6.8471146 -0.63908 -0.073726885 3.3931115 2.0474343	Gly-Gly-Ile zwitterion is a tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Ile. Major microspecies at pH 7.3. It is a tautomer of a Gly-Gly-Ile.
53344597	-4.34914 1.5535656 -0.34133348 -4.531242 -1.0225279 -8.34474 -5.6136208 -1.4502115 -3.1338131 1.7001154 10.089761 -11.419434 2.5421457 13.254447 7.194564 0.42075318 3.7125359 -0.08207627 -12.698845 6.6240234 -5.399216 -4.7260165 1.2867385 -7.3064947 -0.5903143 0.47697818 -0.53237975 11.809486 -3.0544841 -1.488626 2.0225313 -3.7683344 2.1818242 4.792089 1.4721016 4.040525 -0.3402875 2.151642 0.77086914 -0.51758385 -1.1138238 0.35345623 -2.2008026 -8.576246 0.98582053 -7.0984664 7.474188 -4.8612704 2.781341 9.330671 6.3357964 -0.28344217 2.3747873 4.906623 0.06482441 1.9634454 -4.121164 -2.4109368 -3.916225 -3.1407516 -6.029288 -4.996879 -1.7909911 6.1251864 0.73862857 -3.3011336 2.890476 1.0794218 -0.2233606 3.7618635 1.5940422 1.0533893 -2.3455143 1.2243668 -2.700127 -3.086343 -6.9569755 10.030214 6.7509413 8.322131 -0.63944083 -2.863379 -1.2117054 0.92871064 2.6374333 -1.7330557 -0.5308409 -3.417813 12.90757 -3.7253675 -2.170598 -5.128902 0.07457687 -1.2695838 3.0632806 4.1423206 1.2960719 3.333502 -5.401498 0.09223482 2.1794 -6.4586124 -7.331741 -3.77905 3.8827121 1.7196249 -0.60490006 -5.3433566 2.0604558 1.366786 -4.6096187 -4.9644623 -6.8739395 -0.49061173 5.984478 -2.8939989 3.1082866 0.51241565 2.0168927 5.5009155 4.5364766 1.2613108 -4.8191366 0.6336184 8.253754 -9.22011 6.5885987 7.879383 -4.123911 0.978777 6.060602 0.42399165 -9.580443 0.6864752 8.528757 4.403791 -2.449213 -1.8307648 7.0924363 4.3223915 -6.2103205 -2.1272979 -2.899485 4.2505608 9.803625 -11.159209 -1.2842747 -0.4460922 -6.3696227 2.7345684 6.479259 -3.518638 -15.72326 3.828249 -3.19681 3.5037296 5.9520483 2.689001 2.0991924 -6.968487 -5.61616 1.1107265 -1.2626121 -5.8393 9.0833435 -3.7736235 11.306729 5.677284 -2.5837665 -3.3238146 -0.37855697 4.7882385 4.475624 -0.91518176 0.95477027 -3.459695 6.394232 4.2378707 -8.734531 -3.1231844 6.3666677 -1.3048055 -7.4755955 -2.0367763 7.101325 -2.2254825 -6.531538 5.1209316 0.6612445 5.4654493 4.3054442 0.28715163 1.3694108 -3.0941582 -4.464501 -0.04903066 2.4784198 -1.8119059 0.74861425 -2.3665957 2.432186 -5.791708 3.5217047 3.1805155 -0.8024946 -1.8330355 -1.2281355 -0.40349573 5.2197924 2.91325 -1.4321175 4.26471 0.34820938 -0.73533285 2.705864 1.4913307 -4.0674896 5.777605 1.225703 -3.0221174 3.1675618 -8.278113 -5.3767176 0.7916075 -9.324073 -0.90127814 6.8076806 -1.691256 -2.0819802 -2.7869184 4.5396976 10.000138 -0.63793397 -4.910572 -0.33056226 1.452111 -1.4750737 0.37374952 -0.14929384 -1.2531863 -0.5286131 -2.6128542 -0.63369995 -1.240739 2.7153373 -1.8189635 1.0987062 -2.1422536 -3.2006645 1.8335227 0.093579 6.4575243 3.6541002 1.8146755 -4.323506 -1.7416568 1.2950048 -4.963097 0.83743167 -3.204865 -0.45272526 -5.5351195 -5.2542195 4.285661 -5.5618935 1.8654628 -0.45976913 1.7216128 1.3091693 3.6075454 2.3787506 -4.937874 -0.9933901 8.223882 10.840975 -4.423577 5.245642 6.270107 2.7667136 -1.365813 -9.726484 -5.444571 -8.248417 8.068872 9.96095 -3.5597227 4.1990113 0.68993896 6.800999 -0.2189467 3.036714 1.9796842 7.5867367 -5.39639 0.47926247 -5.493725 0.10840261 -2.4283864 1.5091033 4.934007	(+)-(8S,8'R)-3',4,4'-trihydroxy-5,5'-dimethoxylignan is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group a position 4 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of catechols and a member of guaiacols.
11279	-0.33163005 2.598261 -2.1883461 -2.4021297 -0.44884568 -3.160792 -2.1813273 2.0901072 -0.619919 0.6297134 2.54877 -3.564541 1.0984477 4.243217 2.2897108 -0.7908659 2.4428287 -0.22173563 -5.2709236 2.7870917 -1.1942415 -2.9776034 0.40428087 -3.3283188 1.0834348 -1.0855805 0.31695053 3.2832334 -1.334191 -2.6549706 -0.1034113 -0.58264804 1.6903057 2.8861935 0.38748327 3.7676187 1.1920556 1.5645373 0.134215 0.71171314 -1.410485 2.239272 1.4318172 -3.291437 -1.0219738 -0.23678277 3.4768255 -1.1087453 0.10776344 3.1642404 3.3108814 -0.07491535 0.73535675 2.2044868 -0.9005715 -0.14553088 -2.3009076 -2.6674638 -1.2429881 -0.31856918 -0.44088674 -1.232122 -0.13573733 0.69666994 -2.2340522 1.1351471 -0.04904861 1.4955263 -0.9469224 1.8803853 1.831401 0.81677496 -1.523389 -0.85875034 -1.3059212 -1.8138644 -3.287638 2.4827013 3.7389185 3.6555512 0.7689155 -2.2781491 0.56578594 0.62827164 -0.27997208 -1.3548361 -0.4121463 -0.7822771 3.1569924 -1.3209769 -1.1224986 -1.861124 0.10704079 1.4654084 0.70682734 1.5400572 0.75126827 0.17750177 -3.4838655 -0.11328159 -0.5742357 -3.8361733 -3.5672088 -1.0681679 1.6288223 0.053684026 -0.87195617 -2.2578619 0.68112624 -0.45591235 -1.2391981 -1.1878242 -1.7720488 -1.4504305 2.7502334 -2.1392329 2.5572095 1.0605458 -0.0070473105 3.1791832 0.90321416 0.21205468 -2.3770976 -1.6506395 3.0119853 -2.850913 2.7591162 2.0566924 -0.946767 0.8986093 2.4139602 1.4847465 -4.946048 0.66857827 3.6308608 2.1788547 -0.6801458 -1.4809641 3.5247645 3.7725935 -1.2675334 -0.8390174 -2.1658611 1.6054451 5.510715 -4.7130284 -1.3193026 1.3660171 -2.9033067 1.0961497 3.2060635 -2.1568797 -6.593286 1.3341897 -0.6657102 0.333658 3.1501102 0.9131248 0.10400581 -3.694011 -1.7268591 -0.5486661 -1.6472466 -1.2022909 2.716845 -2.1210165 5.49882 2.7203312 -2.0736215 -1.5758507 0.09724451 0.44992658 3.7532847 -0.47006106 0.56523126 -0.8053533 3.5093572 1.9881086 -2.0013363 0.4764099 3.678231 -1.2965871 -3.8331416 -0.3245374 1.361272 -0.20722073 -3.654818 1.1280109 -0.96385664 0.9389578 3.118713 0.12966153 0.28493935 -0.83194864 -3.425654 -1.0697544 1.4700729 -1.3115028 -0.24034518 -0.8520059 -0.757175 -3.7263412 0.3937264 2.1829462 -0.94730085 -0.08296723 1.1617832 -1.7277812 3.501975 2.2796187 -0.5381622 3.276075 0.30952615 0.5665152 2.6219873 -0.14326155 -1.8581362 1.6173021 1.2144763 -2.0696094 0.50697005 -1.7647537 -4.0142155 0.26621577 -4.0165997 -0.27730286 2.5297637 0.27330017 0.28214586 -2.0669744 2.3569105 5.2023854 -0.14216927 -1.5152575 -1.584686 -0.35696554 -1.51045 0.36977658 -0.4949795 -1.1528158 0.34610698 -1.9931219 -2.0757115 0.27500936 -0.027913004 -2.4799633 1.4052083 0.31036577 -2.035391 1.166148 1.0619582 3.3115184 1.0773267 -0.33939585 -1.6714547 -0.323217 1.8201994 -2.4135747 0.94016373 -2.9159026 -0.69427407 -2.0134363 -2.6010044 1.1496544 -3.5746706 -0.17635716 0.4513598 0.4405154 -0.28972945 1.4617031 1.2934139 -0.18047942 0.9964607 4.492358 3.1920557 -2.3746085 1.4302015 2.4971962 0.24822116 -0.46645224 -3.6989632 -2.163306 -1.2056038 2.849661 1.7248185 -2.3718781 1.8743203 0.4126492 2.388729 0.1307506 1.3454758 -0.3760406 2.9219713 -1.8222542 -0.15296172 -3.2365594 1.2300082 -0.37713388 1.1823938 2.3162694	6-methylsalicylic acid is a monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group. It has a role as a Penicillium metabolite and a plant metabolite. It derives from a salicylic acid. It is a conjugate acid of a 6-methylsalicylate.
13831793	2.1238856 3.771526 -2.4139352 -1.1323913 -2.6194682 -4.896686 -5.8828106 -1.8498379 1.3045906 3.9112833 7.531478 -6.318889 0.032025866 13.203126 4.0490146 1.6798598 8.505934 -0.1022676 -8.151163 6.868993 -4.416127 -4.6506243 -3.818561 -3.071915 -3.6157024 1.2859261 -1.1097088 12.716165 -0.39149505 -2.5595336 2.137981 0.7249032 2.1955614 5.326485 5.659837 0.57114387 -0.62521875 3.3753264 -2.3837345 -1.5833794 -4.607746 2.3106883 6.1175 -3.8041675 2.6732326 -5.376551 5.318417 -4.5211263 -0.5149298 4.849566 4.77501 -3.4554505 3.3285198 0.6889677 0.4747434 5.7263145 -2.417028 2.4378984 -2.2440524 0.14215367 0.22192453 -2.9475338 -4.863977 5.8893533 -0.9304026 -3.169972 1.5352507 3.5439644 1.2078605 -0.20439397 -1.1906513 1.7133679 -0.813889 -0.86689407 3.0894072 -5.7891145 -4.5987635 10.15817 7.0171795 6.33823 -1.1878829 -3.5943496 -1.1595273 4.4355197 2.548175 -5.523875 0.5334486 -4.836557 12.500258 -5.4735837 2.0757773 -3.7090366 -2.9890437 1.2789868 -0.8349425 4.016689 -0.90753895 0.72147214 -3.8349247 -0.94380355 0.47331613 -10.157927 -8.198539 -0.45537642 6.0691667 2.9241114 -4.9254646 -8.428743 -3.0054758 5.156197 -6.097687 -0.116504714 2.7658143 -0.4810642 7.5327344 -5.099846 0.7219423 -1.1620057 3.5413551 5.988571 3.1207585 1.960815 -3.7299738 -2.4646103 9.032731 -9.488319 8.094702 4.0766587 -4.337264 6.3628 2.8154712 1.4588088 -9.448135 0.58522356 9.220341 5.196641 3.6326363 2.1336794 5.1665797 7.7886887 -6.139257 -0.6456264 -0.5085087 4.1691976 2.0135965 -3.9176042 -4.7150836 2.2028255 -3.9625614 1.8029314 0.50960135 -2.5563838 -8.677973 2.0339289 0.8175828 0.23712757 5.990786 0.75364673 2.583476 -5.4170823 -5.320964 1.1166003 -6.0175323 -2.9148135 -3.1619174 -3.611667 7.142615 2.7594025 -2.6679614 -3.316462 -1.5368015 1.4227223 2.9690742 -0.42394271 -0.8718786 -2.5108464 -0.69309455 5.431759 -2.8772142 4.316356 1.1791252 3.2539918 -7.228183 -1.9527712 5.03075 -2.1881742 -2.8228962 1.6049677 0.64621645 2.7092428 4.751475 1.9537706 4.921019 -3.1917117 -1.9454577 1.2003404 5.175695 -2.1472402 0.90377694 1.4308127 4.7599735 -2.861423 4.8931007 4.43008 3.3180473 4.1486797 0.32900065 -0.82107884 1.2974366 4.390973 -1.1597829 1.793662 -1.8754559 -3.3566868 3.9687233 1.9079581 0.47504205 -1.319467 -1.9010284 0.35208443 5.9100723 -7.5775466 -4.556349 -0.08824882 -1.4231273 -5.7884245 1.9829116 -1.7276502 -0.10149437 -0.656152 1.2627795 2.7051027 4.4850526 -1.8999116 -0.6593857 2.9374669 0.61098397 1.7225474 -0.047227863 -4.6721845 -3.6231136 -5.367996 -4.9768515 1.6163805 -3.9063013 -1.6709093 2.7611585 3.5315619 -1.3148443 -2.8258984 1.517341 4.0404444 1.549835 2.009667 -2.5508413 3.6484246 4.35372 -4.789707 1.6667001 -1.1941636 -4.7933693 -0.9080537 -5.015697 1.8160746 -8.706014 -4.029466 -0.869308 -1.2497213 2.9192672 2.3042014 0.24738659 -3.1113305 -2.258874 9.312266 7.9317646 -4.011405 0.8966596 0.87344855 -1.4171917 -5.6573205 -10.578955 -6.7204 -3.2294512 3.6662934 3.1509364 -7.399153 -4.510974 -1.1620588 8.432575 2.4961543 -0.41194496 -0.98288345 9.894086 -0.6100906 -0.16148831 -6.822332 1.8585544 -3.991028 0.9415313 5.9984174	2-hydroxy-3-O-methyl estrone is a 2-hydroxy steroid that is 2-hydroxyestrone in which the hydroxy group at position 3 has been converted to the corresponding methyl ether. It is a 2-hydroxy steroid, a 17-oxo steroid and an aromatic ether. It derives from a 2-hydroxyestrone.
17765246	-2.255611 4.641127 -3.7510471 -1.276057 -1.9481573 -4.7357697 -4.295904 2.4436831 -1.0363133 1.651537 2.2031624 -4.159807 0.7769884 5.2726617 2.5651207 -2.1005895 2.199333 1.8017994 -6.106061 2.6920946 -2.506439 -3.3761432 -0.8987424 -3.5466585 0.24951288 -1.3011979 -1.2723651 4.2796316 -1.9275382 -4.5697784 -1.985276 -0.87099326 1.822862 3.0144155 0.6282845 4.9992294 0.36598018 0.65035236 0.60116315 1.3871766 -0.71648616 1.8595185 2.327285 -3.655329 -1.6011611 -1.9197692 3.887745 -2.0919976 -1.3789558 1.5836941 5.416864 -0.16549055 1.5137591 3.7077937 -1.8749858 -0.053686887 -2.1222732 -4.2564096 -1.7516407 -0.45765236 -0.7148101 -0.018137515 -2.2339573 0.3309585 -2.879163 2.5204246 0.7475573 3.0300891 -2.1814742 3.5670593 2.1544452 2.2970273 -1.3948072 -0.4638249 -0.8023186 -2.8148522 -3.6258938 4.6835933 4.8468466 6.1998158 0.47657287 -3.041501 1.3996521 1.8312385 -0.70906997 -1.072662 0.346699 -2.0744245 5.3208733 -2.305681 -1.0208112 -3.2270157 -0.33451432 1.271779 -0.7396002 1.517125 1.0141225 -1.1530257 -4.162127 -0.47834688 -3.2433524 -3.3470523 -5.1044273 -2.1757383 3.95113 -0.3070131 -0.21239978 -2.8393118 -0.20538715 0.6445818 -2.166487 -3.2270246 -2.9167128 -1.9424909 3.5345938 -1.1318042 1.5487071 0.10812701 1.6307406 3.7679436 1.4426503 -1.34093 -3.986021 -1.4940333 5.0180187 -3.141141 4.6949024 3.309489 -0.17692062 0.8225123 4.2387447 1.4923668 -4.637787 -0.090814486 5.9487853 2.9144404 -0.61671513 -2.0694158 1.9195749 5.614999 -1.7823794 -0.3582775 -2.3064106 2.8909848 5.6753798 -3.7170012 -2.6570404 0.05782539 -3.0409987 0.43745717 5.8309965 -4.2639203 -8.755449 1.5047678 -0.034196272 -0.9565009 4.0448017 -0.10470514 -0.6227381 -4.7556467 -0.2366082 1.3049989 -3.0397112 -0.9714006 3.2519922 -3.088676 6.424977 1.6502091 -3.1408386 -3.0086355 -0.3438451 -1.0808667 4.0463257 -1.1410978 1.5092726 -2.4152634 3.326698 0.96506417 -2.4636495 1.6254764 4.302902 -1.1261251 -5.7168446 -1.8394196 1.2928016 -0.25198352 -6.0286574 4.0532756 -1.0645684 -0.5141768 3.9584785 0.14716294 1.8213272 -1.2347162 -4.5790405 -2.2158544 3.9233134 -0.9831556 -0.78765786 -0.8849189 -1.1484922 -6.8343897 0.3010466 2.9983206 -0.041217167 2.5740938 1.7598768 -3.677455 4.6750417 1.5202816 0.10166158 6.7978635 2.171637 1.7514147 4.476536 -0.58140147 -2.534995 0.98482585 0.36225873 -2.0607162 1.0560466 -4.2286177 -3.3650694 -0.48969838 -4.8275313 -0.5390008 4.7962227 -0.7995243 0.79976636 -4.1552095 1.5415442 6.142421 2.1741242 -2.967317 -0.35008663 -0.017913401 -1.0612044 -0.8025815 0.9892271 -2.0371406 -2.0367272 -4.520957 -4.7623835 1.0006404 -0.9562781 -4.812791 4.0047326 -0.31149963 -3.444414 -0.2399412 3.8120012 3.2126584 1.2958938 -1.3535278 -1.7803531 -0.7993506 3.771699 -2.2830782 1.7285472 -4.123481 -0.9361336 -3.7857754 -4.5991945 2.7461312 -3.8944912 -1.1553481 1.5404023 1.2236452 -0.1396742 1.7576747 1.5014895 0.30717385 0.9118576 7.422733 5.799196 -1.3119044 2.1687317 2.7093294 0.18425578 -2.0645866 -6.033917 -4.077416 -1.7266214 4.4952364 3.1766324 -2.6081107 1.2023011 0.48762828 3.2884364 0.36342034 0.7857489 1.0781044 4.3973336 -1.224443 0.9650947 -3.4410975 3.4774816 -0.5457076 0.7101372 4.699263	1,4-naphthoquinone-2-carboxylic acid is a dioxo monocarboxylic acid that is 1,4-naphthoquinone substituted at position 2 by a carboxy group. It is a dioxo monocarboxylic acid and a member of 1,4-naphthoquinones. It derives from a 1,4-naphthoquinone. It is a conjugate acid of a 1,4-naphthoquinone-2-carboxylate.
86289656	0.73583007 2.9724438 0.48503286 -2.995 -2.0158877 -7.9072723 -1.4074832 0.98204976 1.6287837 2.8683505 2.962702 -3.8455617 -1.9202583 4.3258224 1.4815104 0.5665171 3.6499987 -2.0123162 -12.567089 5.2142286 -4.270167 -7.5733776 -3.2005646 -5.209532 -5.332995 1.728755 1.4194964 8.885037 -0.7854416 -4.111981 1.153981 -1.8199587 -0.1526034 5.4075375 10.799231 2.5567875 -1.6896008 5.2495894 -1.5112457 1.1148342 -3.9070835 0.1886648 -0.3901288 -1.3219708 -3.075981 -0.19210827 0.37359583 1.0595727 0.21450663 7.237674 4.32538 -1.543081 4.0398583 0.4369001 4.9670734 -0.39650008 -0.8661015 4.609512 -0.9565409 -1.6242716 0.6580831 -3.8975961 1.0917009 7.137067 -2.8251326 -0.14961512 2.8122015 2.904418 2.3579078 -5.5259166 1.1296991 3.488345 -7.2850766 2.107825 -0.8913037 -2.096635 -8.125765 6.913072 2.2910688 4.282049 -6.737952 -2.1270964 -1.1790007 4.2216806 2.6837673 -3.807092 0.42663056 0.049156763 6.575915 -3.08887 -1.0931857 -0.374812 1.9848849 1.066589 -2.020718 -0.2957713 1.2025228 -0.2542346 0.16251552 -1.3280438 4.326187 -1.3391238 -5.093416 -1.9405383 2.5055099 3.121581 -3.0514288 -1.0776336 -0.36126766 3.9055052 -4.318925 -0.39917016 -2.034079 -1.7554542 5.209973 -4.0072427 -2.3792944 4.8047676 4.8513694 4.745571 5.3560324 0.91713834 -2.0810554 -1.3556795 2.8774364 -11.300709 8.684944 6.302379 -7.7058477 3.3052242 2.2422783 -0.81781435 -8.478968 6.2856884 8.703483 0.5929407 2.0558386 0.15215302 8.843378 6.407482 -3.2021213 0.04328599 -0.29618615 2.704279 8.046783 -7.032715 -4.7949324 8.021095 -6.3103375 0.38150555 1.6252546 0.9543338 -6.5738444 2.3402169 0.40930983 1.5261124 6.499723 5.218118 9.138485 -4.2044144 -9.694136 1.3377976 -2.8945155 -2.3327215 0.9342894 -1.3929999 10.146902 7.080438 -5.11005 0.23475435 2.5405262 7.0619197 1.3348045 1.1306663 -1.8513256 -0.844389 7.6698923 5.511574 -3.5998175 -2.6455975 -1.078886 -0.36919242 -5.869429 0.9202421 2.9502516 0.31590274 -1.604101 -2.7122738 1.1240861 1.9127849 4.1677103 5.8336678 1.8334067 -0.73879963 1.5623795 3.3131738 3.3766294 1.0474881 2.8012094 2.2179143 -0.18400666 1.7969186 3.2684186 5.499294 2.0864232 -0.9461756 0.3476017 -1.9588865 0.93882114 1.4831327 0.77038646 -0.79109216 -2.9065273 -3.4300406 -0.32452002 2.313112 0.2630027 -2.0350778 2.1446044 -2.2062223 -1.2947488 1.8629616 -2.80802 4.4191785 -5.275019 -1.0131572 -5.9522743 2.2049367 0.16632983 2.6780732 2.3858922 1.826828 -0.1013024 -0.5329886 -0.39080155 -0.65141374 5.930491 -1.0125054 -6.1704845 -4.2694716 -3.1095455 0.07135207 -0.657009 0.07656373 3.3027782 1.6893653 -0.8626263 -1.3938842 -2.8372905 -0.83758914 4.463235 1.430386 -2.3899806 2.7362297 2.3073182 1.2166806 3.9622624 -5.3168187 -2.214115 1.3682687 -2.656961 -2.2663767 -1.4853591 -0.61287427 0.9353355 0.66669786 4.9660363 -0.44584414 4.3836727 -1.3050462 -0.84762144 -1.4964466 0.7741195 0.29068154 5.320726 6.057488 -0.35549992 -2.325325 1.1879616 0.14467885 -3.0970078 0.3713845 1.0984453 1.3461068 2.6866825 -2.282734 -3.026377 -3.113743 5.491138 2.50931 2.020602 -3.0841696 7.516838 -3.3745043 -0.43873563 -7.997792 -0.6572566 -0.90130746 2.322106 2.835045	Ascr#7 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is weakly dauer inducing and a weak male-attractant. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,6R)-6-hydroxyhept-2-enoic acid. It is a conjugate acid of an ascr#7(1-).
64740	-2.1343074 4.110783 -1.0262035 0.36407936 -0.42759925 -7.2851334 -1.6859608 -1.6407789 6.0296955 2.5440423 0.43297133 -0.33182 -5.666337 5.1925316 2.7123976 -0.8811176 6.847356 -4.8487763 -15.762042 7.2470536 -3.4839196 -12.774477 -10.565287 0.226591 -6.697804 2.7108388 0.72803223 4.383928 0.8256622 -6.8298993 3.9511056 -2.6489196 2.68247 8.601303 11.484936 -0.4492939 -2.5692198 7.6385345 -1.6114264 -2.5318933 -7.063594 4.715742 1.4416531 -0.2692603 -0.7488823 -3.576868 1.938918 0.36675596 -0.749872 12.261736 5.291273 -3.7860785 6.577346 -0.486453 8.128423 4.3261724 -2.6136334 8.088057 -3.7635283 -0.48411584 5.5722194 -3.5613153 1.8126556 8.75737 -4.0623064 -0.5407984 3.3585393 6.522061 -0.7844221 -4.249331 -1.4766611 3.067077 -8.2663145 1.6599199 3.1295595 -2.9303346 -7.863931 7.114401 2.111745 5.3866353 -8.187259 -1.9391086 -2.5072315 5.815112 1.3252739 -5.3750186 4.9847 -2.618411 7.837084 -1.9131404 -0.8536838 0.696159 -2.541405 4.1307817 -3.5096674 1.4215811 2.8304849 1.9505875 1.324311 -1.9466876 5.089821 -4.1422935 -9.730926 0.54389644 8.94301 3.0925674 -0.51654816 -2.485914 -1.6732732 3.11639 -4.7304235 1.969607 3.109973 -1.3202376 11.36668 -7.9014974 -1.0654813 2.5308309 5.958838 5.2775755 2.2744026 2.7739246 -5.9500446 -2.7468357 7.6971636 -12.017962 12.424219 2.8572404 -7.1414146 8.816662 0.11517854 3.9713933 -10.05189 11.092847 15.216223 0.57718956 2.600081 -1.3959645 8.764553 10.507438 -2.4277763 -2.6354382 0.6638179 2.460878 7.1618958 -3.2114828 -6.477321 9.4404335 -9.442264 -0.3202007 3.036586 1.9657186 -7.2346883 4.5859485 0.4263099 -0.66688347 11.551703 3.2197104 7.3250933 -5.6988745 -9.97511 0.10738984 -8.271526 -1.8848281 2.162501 -1.8018138 15.868328 7.5167418 -8.75108 -4.497291 2.9099705 5.668904 5.270429 -0.5352876 -3.867413 -0.0026871115 5.509711 9.077699 -3.0599349 0.28097972 -7.2137337 0.4097385 -7.360239 0.9553417 1.6177214 -1.9668283 0.39093408 -2.163465 2.8813794 -0.5718222 4.666718 2.5274863 0.5050046 3.573936 1.6341442 1.8162209 3.6420224 -0.53570676 2.7327235 1.4862653 2.2214258 -3.6631186 4.1139517 10.623815 2.9712467 -0.0317107 1.4911625 0.6766529 1.5342612 4.6844854 1.2262439 -1.0600336 -3.280775 -4.410917 -1.7342228 5.423272 0.6620656 1.0154591 0.41094047 -2.1152482 0.21525872 -5.935606 -0.55995214 4.3104005 -3.4667664 -7.0481887 -4.2542605 -0.026085913 2.5462592 2.859583 -0.9726224 -0.14533076 2.0346982 2.8918326 -1.5386678 1.1479995 2.9671311 1.0146031 -6.2207527 -4.6273093 -1.5125952 -3.188351 -4.4933653 -1.1471261 3.9854138 -1.4582233 1.747525 -3.2199655 -2.857232 -4.4993906 4.223174 2.8779168 -2.1507788 5.8053737 2.110589 4.634557 2.9594154 -8.300756 -1.9799588 3.1701126 -5.857987 0.12843345 -1.5499847 -0.82414687 -1.6533817 -3.0130453 3.600483 1.1732087 7.788874 1.3731006 1.817079 -2.7374883 0.38120404 2.313724 9.921708 2.4672008 1.052501 -0.9690011 1.2167984 3.2540133 -5.8690605 -4.515042 0.8190072 5.3702774 5.920429 -6.9835296 -7.189449 -1.3943774 8.094318 2.619576 3.716596 -6.4332047 14.334379 -1.9132046 -1.6995208 -12.496432 0.34781817 -3.8358107 2.6756864 3.995821	Spectinomycin dihydrochloride is a hydrochloride obtained by combining spectinomycin with two molar equivalents of hydrochloric acid. An antibiotic that is active against gram-negative bacteria and used (as its pentahydrate) to treat gonorrhea. It has a role as an antibacterial drug and an antimicrobial agent. It contains a spectinomycin(2+).
118797935	1.2469453 12.868861 0.23676848 -2.845352 2.1953802 -17.519531 -5.535063 7.344978 6.692957 5.200631 6.799383 -12.26473 -3.137103 9.45849 3.7132692 -2.3216105 1.798982 -2.745598 -22.205158 8.720888 -9.911403 -9.111874 -13.095373 -4.5390177 -9.962283 0.8485193 -2.2057376 7.8878603 -0.10134107 -8.314589 3.583407 1.4113352 2.4128425 5.4177694 13.275361 0.63232696 -0.14695555 8.323852 3.2601445 -2.558375 -7.078933 3.1978326 -4.1131845 -3.4083588 -8.580835 -1.326527 2.5500324 1.556945 0.103738144 7.360559 10.086931 -2.199736 4.4532814 5.3744893 8.512559 -2.1682053 -0.26920724 -1.1684681 -5.688753 -7.1251974 -0.19250292 -6.81317 5.933388 7.9193783 -6.744718 1.6305771 3.3837318 2.9320033 0.832954 3.2933195 -0.5114416 3.4436557 -10.619318 1.6272906 -1.8950822 1.6011424 -10.824079 8.982739 2.308977 7.07303 -4.2653112 -4.1180544 0.88439137 6.468292 0.03266933 -1.9803411 8.469534 2.3625922 9.009403 -7.1033115 -3.8608775 -4.8877335 1.4498807 -0.39839524 -3.5483973 0.50792164 6.4061847 -0.4391399 -1.0119234 -1.484325 4.582095 1.084249 -9.294971 -0.5865103 4.1200576 -2.8488717 2.925581 -0.59781677 1.4116648 7.7649794 -6.078069 -2.2942019 -3.968682 -2.5248153 11.643431 -3.3180797 -0.058761157 3.0926719 11.377343 6.998219 8.57601 -0.77896184 -17.023268 0.28186178 7.4618917 -10.130323 18.764275 8.007028 -3.6760337 7.0064745 5.493914 3.391842 -10.934409 11.453337 18.705952 1.5905191 3.5001197 -2.073823 13.78533 9.599247 1.022998 -2.6317508 2.4707155 7.439154 15.609441 -9.719391 -4.380305 14.357006 -12.923372 1.2763181 10.011119 0.03938237 -16.78092 1.824603 -2.3899467 3.7048173 13.254668 10.35645 11.811188 -6.796528 -6.008443 -0.64395124 -11.702767 -4.8007183 2.608089 -8.991422 22.843552 5.8532734 -4.987972 -2.2918086 2.267381 3.027751 9.830736 -4.540558 0.77931106 -2.459433 8.916365 2.9521194 1.7227954 -0.98268 -1.7795486 -0.98696554 -3.4648957 -3.9804268 10.397631 -1.2472023 -1.1720515 -3.0012953 1.582057 -2.7741714 11.921674 3.048742 1.1180202 -2.881604 -2.434678 2.5797293 0.029334217 -3.8993995 -1.7875111 -1.7144943 -0.23590928 -4.313505 7.3790164 8.952303 4.1809473 2.5459406 2.6886964 -4.458219 7.7969103 7.829721 4.4114614 1.8277787 -1.5311748 6.85365 -1.0913352 10.064629 0.9912189 6.372774 4.4581566 -2.602233 -2.1758292 -12.845401 -4.464457 3.669109 -8.561458 -7.0167956 -4.23047 -2.2404494 1.9085604 -1.6589705 0.032045856 7.9827046 -1.8965569 -0.7043126 -0.2102573 1.6335227 8.56081 -1.4193518 -2.9926214 -4.1469207 0.020099133 -3.9472415 -3.043099 -0.83024293 6.650462 -1.5790206 -1.5367899 -5.9626083 -2.496448 -3.9229908 5.9498754 4.811202 2.441419 1.350102 0.32820696 7.490443 -1.586267 -13.360552 -3.0023391 -0.19999099 -4.6235294 -4.009463 -0.38630545 3.0597482 2.0939968 -2.1186824 2.8944576 2.9892905 1.8074882 -1.1005512 1.3496497 3.2849576 4.380839 -2.6417074 14.976968 2.271008 2.6640105 -6.6095953 -0.5265583 1.8114499 1.8076303 -5.45819 -1.6289908 2.1613328 5.225961 -9.15775 -0.7200347 -4.7146826 3.2991254 -4.790769 6.6975765 -2.9282773 9.033736 -6.225353 -0.09533931 -9.880065 -3.7266757 1.9032056 1.0242287 3.2124584	3'-L-threonyl-AMP is an L-threonine derivative that is the ester obtained by formal condensation of the carboxy group of L-threonine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-threonine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
166548	-9.307535 19.645721 -13.174928 -2.0562186 -2.8684475 -25.548811 -15.93485 3.7465885 -6.7964144 7.21846 7.0188537 -23.791958 -4.7480674 21.39967 1.6206343 2.4898539 7.3069735 3.765739 -35.59913 15.32667 -20.643549 -18.166937 -8.808071 -22.811996 -6.655238 5.079345 0.70824826 23.855577 -10.565914 -14.045062 0.081924446 -9.3241415 8.669304 19.903078 16.504574 12.714552 -5.3966975 3.7245708 -11.237691 1.9417882 -8.371731 7.9881287 2.0422447 -5.171178 -13.083747 -11.133286 15.806755 3.5082026 -0.43346858 19.217434 21.043596 -1.8883951 13.421206 6.5719113 0.023399249 -3.6710985 -4.599031 -2.8740597 -10.959425 -4.466944 -0.9633732 -5.9895644 0.4472205 16.753773 -6.797903 1.5386554 9.889482 10.151571 -4.9337325 2.2630446 -0.20369048 14.631977 -13.02341 -1.0383239 0.43667677 -10.112055 -21.907764 28.509268 19.801752 21.43557 -2.410588 -17.099167 5.929169 14.178589 0.66889083 -10.402485 14.914416 -4.1108737 35.476326 -15.913845 -3.7230601 -19.464003 -1.6926321 6.182944 -7.7546487 14.720832 3.190035 -0.04442125 -14.125797 -1.717558 -0.37261224 -11.754858 -27.821764 -8.860808 29.845427 1.9899288 -5.8721156 -7.2032113 -4.6751623 21.655375 -16.128225 -16.93996 -15.32346 -7.393865 30.538677 -16.200153 8.204354 8.262125 15.37234 20.372908 4.833379 -2.6183763 -26.39502 -4.7020764 26.253727 -26.512352 31.442686 22.775364 -7.476409 15.413852 20.761135 0.010747623 -28.223618 15.404505 35.430157 4.501695 4.72549 -5.0556245 16.732822 18.8478 -6.5962863 -6.6428003 -1.1494088 18.098873 36.446476 -12.521245 -9.2042265 18.780073 -20.230534 0.8918022 20.981571 -7.7554283 -44.428444 6.4067082 -3.3620238 -4.9882197 28.453579 8.972944 14.280322 -25.898348 -16.635864 1.1642776 -27.20842 -8.653121 13.731362 -12.274251 42.151936 18.562305 -16.124247 -15.087324 -3.700999 12.682052 21.90807 -6.816333 -0.63381565 -11.440775 18.544556 20.250813 -15.288173 3.4753482 5.436827 -0.5845362 -21.323025 -7.8332486 14.831263 -8.286189 -7.9577284 8.148273 7.9297657 2.3800535 23.564749 6.9966083 5.2881203 -5.953654 -11.88968 6.193583 12.034494 5.749425 -1.1768707 2.0041873 4.4208813 -24.01777 9.215255 15.633654 10.445678 8.142903 2.8706617 -12.09659 12.920883 7.8204675 11.5708885 11.1209545 5.912899 4.451363 12.545921 14.584196 -3.7160072 3.8501675 -6.238952 -12.82521 10.684644 -31.187 -15.348752 -4.890362 -32.17434 -9.240588 6.5932226 -7.7572694 -4.824108 -2.0713928 3.7709322 19.14372 7.6919613 -3.2633276 -3.1343207 -3.5661821 6.2642736 1.7204845 -0.80451435 -8.918538 -2.7668407 -18.866444 -8.984929 0.39761287 3.2965264 -10.119055 7.134401 -2.7832117 -11.167979 2.5098515 21.561031 16.667084 0.7553483 9.839649 -11.648737 8.482858 16.564882 -19.672201 -4.409413 -9.534453 -8.476635 -12.318044 -23.567707 5.908055 -19.385233 -2.0171309 0.8881235 2.3676267 13.358897 11.136996 7.0320053 -11.442918 -8.739882 16.47417 32.513924 -4.4039598 6.3499603 2.4577727 -1.4749595 -8.202999 -26.690243 -18.757202 -10.191059 20.321136 18.76557 -16.155651 -3.865272 1.7896671 25.493017 3.2847483 2.1334617 -9.135185 36.88527 -13.657629 2.520854 -26.89325 7.4355354 -4.75028 0.9148831 14.896082	Anidulafungin is a semisynthetic echinocandin anti-fungal drug. It is active against Aspergillus and Candida species and is used for the treatment of invasive candidiasis. It is an azamacrocycle, a heterodetic cyclic peptide, a semisynthetic derivative, an echinocandin and an antibiotic antifungal drug.
131708319	-14.437967 24.019325 -1.7142887 5.083184 6.268821 -100.44834 5.9795313 8.7796955 43.145042 19.08115 15.508641 -27.157246 -39.49604 27.595482 38.96747 -27.226074 7.0399575 -29.771181 -96.36171 54.44502 -48.5027 -54.397743 -32.641304 -25.59863 -28.081566 0.68545216 5.425468 28.282019 -20.07163 -14.689258 -7.548992 -1.2876688 7.13983 52.675964 50.67012 16.863604 -22.306059 47.206726 1.7972308 -7.0639853 -35.651176 19.779276 5.297221 16.880732 -23.664888 -4.171605 13.63659 4.5020485 -16.774473 83.77962 26.167133 8.55871 50.280598 24.25041 43.05165 22.999523 -36.31986 38.551876 -21.208397 -16.740042 30.605528 -26.941887 -2.1011655 18.665936 -45.831 5.306251 21.883514 20.274576 11.150631 -16.895794 15.705524 1.283928 -28.284323 11.710762 -7.796418 -40.12239 -75.96364 58.338 21.501429 37.784866 -19.117937 -35.872528 -17.85209 23.015123 17.288286 -18.211672 -1.7015951 20.508312 37.082302 -8.597353 -2.098136 -7.791344 -21.440233 23.369148 -6.944991 -15.7452 55.9295 -12.544348 -4.2684474 -1.6675823 4.58388 0.4237095 -62.785973 9.278445 35.29239 12.393169 -20.26697 -14.46648 10.045179 14.929319 -63.10677 23.499077 19.545746 -13.504887 45.866035 -23.967804 -6.7223864 28.213844 27.891916 55.9233 47.985607 12.316696 -49.744064 -44.467403 42.32587 -63.008774 76.13344 16.394829 -42.579205 32.315514 8.749014 4.210848 -34.509205 67.13677 70.75645 12.802483 38.32156 -23.966715 49.908974 50.40183 -38.263863 -8.348871 9.834218 8.54435 96.91721 -24.37513 -38.748333 60.653606 -33.10475 -0.041637223 44.18658 -8.972714 -3.8358793 -6.6791415 1.0326979 27.97864 67.88373 20.104254 64.65541 -8.941954 -60.763836 3.1804528 -44.349762 20.15961 19.751152 -17.92818 101.73537 21.967123 -56.03057 -15.43862 46.520905 40.83911 39.707825 -5.4534955 -13.175026 12.399747 62.84952 59.970444 -12.702874 -9.742101 -34.621212 36.73404 -44.068428 3.499192 12.465959 8.319344 8.09756 -22.636942 23.444635 -0.013178416 34.799313 31.402767 30.349916 37.115894 0.82564795 4.10462 32.018463 5.4878154 -0.3461866 -0.66633403 -16.699703 -36.187954 42.36345 64.429276 23.59406 13.167345 -5.7610254 9.5594635 7.3078537 46.87658 -10.45183 -9.496108 -31.66273 -9.803488 -0.2923749 28.522947 -5.622859 -17.524403 2.1395154 -26.017021 -27.15082 -7.6222324 -24.575972 36.960567 -11.923187 -51.357616 -31.035904 32.204212 23.35517 24.556799 1.3867971 37.418488 10.589969 12.237183 -7.0556355 7.0221496 48.286396 -0.46800116 -65.44209 -26.807934 -10.281028 -11.642388 -8.171002 0.7831187 12.953158 6.694435 32.017464 -39.873276 -20.964582 -17.428411 9.915147 22.501007 -14.464018 22.139252 0.6492525 26.038204 6.933551 -57.398663 -15.063799 13.29085 -16.952341 -25.109745 20.11732 2.6129484 0.601522 -35.532593 21.642399 27.668806 27.4034 8.637805 6.598992 -6.4163175 3.9891653 29.53782 68.23767 36.759743 -4.3066955 -30.670267 39.940712 9.401296 -16.703745 -15.063611 6.1253247 24.433487 61.649994 -50.79565 -0.28707108 -15.824768 61.332325 16.608015 45.563786 -45.20029 72.687355 -13.416359 4.9777946 -53.46391 -14.998358 -20.578974 49.54948 17.024181	HP_dp08_0009 is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-GlcA-GlcNS6S. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
53479431	6.893735 10.186183 4.8258224 -14.038809 8.513149 -11.607362 -5.1216984 13.003657 -9.784933 6.982318 14.601516 -17.255512 3.1937563 -3.450094 -3.314349 -10.381505 -4.669629 12.173786 -22.717724 -0.7244048 -11.813079 -9.639008 -0.19934064 -25.191366 -8.407313 16.684612 -1.0698519 19.585201 -13.32821 -13.766231 1.3415065 -11.466462 -3.408797 11.516569 15.413567 12.939634 -10.666348 33.237236 -3.8589602 14.689115 -7.6834974 -17.512743 -3.7298696 -7.577325 -23.59057 0.24407327 -2.1565578 5.261468 -1.0346165 10.578349 18.243801 5.455854 13.903309 9.361323 13.790289 -17.284466 3.4880972 -4.254521 -1.9579883 -8.158624 -3.4076264 -23.508163 4.155626 26.286863 12.197352 2.9688234 -0.5530906 -4.4770665 10.270776 -5.040148 -1.7747076 -1.9934602 -11.610015 14.681423 -3.3762743 2.6233208 -7.1296024 12.431698 2.96401 6.0537133 -13.881071 -3.926356 -0.42681915 13.122787 3.6235642 -0.36738062 11.012195 9.301317 27.036901 -11.916654 3.1230252 13.771539 13.81112 -3.5505807 -1.5861977 -0.69412553 8.809441 -1.6638674 14.179332 16.688677 13.091537 11.056365 -9.011525 -0.96327835 -23.36789 9.529813 5.00541 -2.1419833 9.251192 23.43449 -12.071073 10.263161 -19.511074 -2.8113248 7.012136 4.537942 -3.6605844 6.9526715 12.982596 18.16917 26.800482 6.2689238 -18.248833 -0.9626851 8.64155 -37.74687 19.84044 26.107403 5.0311947 16.853622 24.44752 -15.891096 -10.001587 10.532807 16.022572 -2.082096 11.882917 7.199188 30.325043 0.52589244 -15.1477585 3.3018794 -0.2762565 9.629835 27.102343 -32.44931 -8.06541 26.705946 -18.807522 3.3978577 9.866506 1.1929519 -18.065605 4.6696544 -12.848254 10.761664 12.777742 25.12349 34.13835 -2.146876 -21.070307 7.2682962 -15.5451765 -16.786654 18.45839 0.2679548 13.434223 22.192335 -11.744407 17.271301 14.175468 22.324467 -2.3754954 3.1852267 -5.412325 -2.6383243 34.399185 10.87428 -24.901405 -28.440441 3.2112494 4.317654 -11.320339 -1.8054965 15.657668 9.893864 -6.7244887 3.7438812 10.033455 18.267506 8.364496 30.635054 -5.3396506 -2.3012307 -2.015056 0.80866367 1.8720384 15.727811 9.058716 4.0249267 -18.365088 -3.7339602 7.6812773 8.15229 6.858959 -13.478582 2.1328626 0.75261986 1.7511308 4.7822986 -11.100898 -3.7809408 9.470586 -18.808023 -2.7874882 0.21349902 -14.2561245 -0.31994152 22.977806 -6.5626388 -7.8435345 12.540127 -12.643783 8.859787 -38.557114 1.4475662 -11.756565 0.18890694 -11.808088 14.587862 3.4827454 7.591915 -12.766877 -12.849554 3.9550195 2.255171 26.872046 -0.15841016 -11.109535 2.4656148 -1.2398106 -4.943234 8.43062 -7.76994 8.724108 6.237164 5.4217715 -4.2446094 -6.317603 15.226622 10.43121 0.51947635 -0.76611704 2.035893 2.940462 -4.440668 11.40889 -17.373247 -14.152953 -10.261241 5.8166428 -12.574639 -0.18747282 -12.0848465 17.674044 -1.4282093 0.3087804 -14.763673 15.992099 -7.6400075 -12.346246 -6.555175 7.456263 4.609097 5.5039835 25.353153 -8.882585 -13.555755 15.428866 -9.197054 -7.5872326 -5.642261 -9.64243 -4.9663243 18.424095 8.0721035 6.667959 -4.477626 12.021502 9.167536 20.422422 7.318206 13.727275 -2.674636 11.545476 -17.277315 7.1205487 2.6588132 10.117095 13.373319	1-tetracosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and tetradecanoyl respectively. It is a phosphatidylcholine 38:0 and a tetradecanoate ester. It derives from a tetracosanoic acid.
51351673	1.6492398 5.98254 2.8181052 0.07898733 0.5377086 -11.34002 1.0665672 1.9870872 6.341937 2.9340975 1.6882195 -3.6545713 -4.553314 4.107818 1.8067629 -2.3010361 1.8978307 -2.93205 -12.089568 5.408076 -4.691329 -8.388707 -6.7188005 -2.5549982 -6.4077044 2.0890594 0.5006812 2.906209 -0.28638554 -3.648593 -0.54682934 -0.7022143 1.8549476 4.4173856 9.129431 0.7510494 -1.1366634 5.1418796 0.48124033 0.08504688 -7.119402 1.7909155 -1.2573965 -0.72696745 -2.8099704 2.0425172 1.6755552 1.5085051 -1.750074 6.7695785 6.096754 -1.9919038 5.489569 1.197907 8.341234 -0.74929684 -1.9278679 2.5579684 -3.6994972 -1.6158895 3.4857202 -4.1340837 0.8236179 3.3185437 -1.4375678 0.4673779 2.2251024 1.9848827 0.34159002 -4.352413 0.9612694 2.9463332 -5.204544 2.1068354 0.65129995 -2.0978699 -8.340606 4.8962755 -0.29049325 0.56372553 -2.8417637 -5.2372255 -2.8101912 -0.38845938 0.57732224 -0.4655752 6.62305 2.428329 3.7555676 -1.0860778 -1.0210366 -0.51482207 0.5143282 0.17130886 -2.0506568 -0.7094322 7.226251 0.8624514 1.3787161 -1.5426246 5.1526346 1.0963377 -6.936598 -0.6621461 2.5056832 0.39545792 0.6372003 0.34288776 2.9717774 2.6837652 -4.9281216 1.4786495 1.9197301 -0.658929 8.320172 -2.8327086 -2.0028987 -0.2006411 5.8939943 3.121939 6.6244726 0.11359231 -9.2255 -1.5344517 2.6286492 -9.192002 8.031635 5.3627415 -4.5736423 5.0033135 0.70004135 2.2885044 -5.739456 6.729323 11.078179 2.1897943 5.7347455 -1.559314 7.613521 6.0572677 -1.8611435 0.15824878 1.2102977 2.5112455 10.900669 -3.5164006 -2.7387085 8.866974 -5.792201 1.3818175 5.752034 2.1984327 -6.6768355 -0.5051554 0.26604554 3.8098273 8.868005 5.5343704 8.619434 -2.1803246 -7.604524 2.120967 -5.2318964 -1.0005417 2.7524116 -3.0341935 13.047254 2.9184148 -6.538268 -0.28254315 4.9315214 6.5004563 4.5025673 -1.9106381 -1.562192 0.17513168 6.892982 5.3301005 2.425936 0.12547992 -5.198152 1.5367671 -5.2054677 -1.3800756 0.17978966 -2.270334 2.837508 -4.1916695 1.5833151 -0.87410724 3.1577103 4.622528 1.4882419 2.804534 -1.3824633 3.4900858 1.6600447 0.21188672 -1.7512863 0.09752198 -2.405741 -1.6512988 3.8724284 6.6792502 3.3722851 1.0859488 -0.7817593 0.77924097 2.2971435 5.5286527 1.1836181 -1.0194918 -4.14296 -0.8684653 -3.4398878 2.8190992 -0.49818125 1.5216789 4.9226136 -2.4635289 -2.2047372 -2.5107105 -0.8738129 4.80213 -1.9247177 -6.580318 -3.6848166 -0.13425179 1.7913636 0.18039954 0.11819552 2.632686 1.2951598 1.9349144 -1.3974797 -0.5443392 6.7907915 -1.7834988 -4.4488964 -2.761202 -1.2174774 -1.2594242 -1.3121724 -1.2607112 6.082584 1.1283292 0.2934866 -2.2025855 0.24561298 -1.3094803 1.8228574 1.3337091 -2.3991652 2.2722611 3.1507206 5.027204 -0.62914073 -7.699863 -3.294273 1.4342307 -2.7883165 -1.6979444 1.8331087 -0.21261448 1.9009917 -2.0533512 2.7537866 1.0150206 3.66394 -0.63143206 0.6399808 2.1103442 2.5055227 -1.8892854 8.051616 7.5783095 0.71552765 -6.049035 2.758942 3.4999819 2.7828493 -3.6783211 -1.7298962 -0.8273955 4.5023427 -5.301002 -1.6352139 -3.521173 4.5471387 1.4775954 2.9324234 -1.9930553 7.365278 -1.27042 2.2005038 -5.6329503 -2.448256 -0.056313902 4.022423 3.2137706	D-hexopyranose 6-phosphate(2-) is the organophosphate oxoanion formed from D-hexopyranose 6-phosphate by loss of two protons from the phosphate group; principal species at pH 7.3. It is a conjugate base of a D-hexopyranose 6-phosphate.
19934930	-0.22886142 2.167503 -2.0652194 0.42913723 -1.3116544 -0.73332036 -0.8687217 0.46149048 -0.033771336 0.5540495 0.07879558 -1.8634431 0.7537489 3.5906382 -0.036746092 0.09142359 1.618877 1.1568695 -2.2321365 0.7543852 -1.3599313 -1.3064067 -1.1685178 -0.73566157 -0.45503327 0.15310527 -0.5177251 1.5610267 -0.8562891 -0.6539163 -0.71392924 -0.26176134 1.4911441 1.6820273 1.2738917 1.2594018 -0.111477874 -0.028404078 -0.59107506 0.29813898 0.33761877 -0.29090986 0.5785401 -1.3324959 -0.70133543 -0.7727302 1.2397667 -0.6023112 -0.2451725 0.09346184 1.4549036 -0.6309589 1.0736495 1.3165159 -0.55145234 0.5076028 -0.6792778 -1.1958156 -0.80405974 0.09601757 -0.119739585 -0.26697308 -0.55022097 0.771739 -0.5612509 0.13468507 0.2767606 2.0427425 -1.0755243 0.5694951 0.6722948 0.93001145 -0.401721 -1.3130754 0.7730957 -1.6998285 -1.0163548 1.6532426 2.4009893 2.106929 0.37733775 -1.9577091 0.88556176 1.4640093 -0.08772336 -0.5179654 1.1425037 -0.24283694 2.6996055 -2.350944 -0.57690275 -0.6493001 -0.052326027 -0.044053685 -1.4359711 1.8247584 -0.36008322 -0.18579325 -1.3040963 -0.10786914 -0.4886539 -2.4368014 -2.8629217 -0.5642348 2.2742615 -0.21499015 0.013947412 -0.72880495 -0.19125596 0.957079 -1.2228534 -0.9698599 -0.35183644 -0.6324011 2.045958 -0.52933776 0.7449629 -1.2502103 1.357855 1.7528508 0.35104087 -0.2953828 -2.9660063 -1.1412299 1.9743458 -1.8027155 2.4784873 0.83199847 -0.06129836 2.5649912 1.5370036 -0.48251867 -2.2990212 -0.4693286 4.1097536 0.854934 1.6979084 0.35821152 1.3798497 2.6627226 -0.5644964 -0.7087685 0.037139677 2.599993 1.4156599 -0.22183807 -1.0553999 1.0321406 -1.3916098 -0.31479454 0.9362763 -0.35928085 -4.9068866 -0.23943278 -0.5732236 -0.90578115 2.3964512 0.24375829 0.007946346 -1.6676757 -0.21201245 1.3147217 -2.7579746 -0.79275334 0.6664108 -1.4167162 2.6197898 0.90585977 -0.36510846 -1.5407016 -1.211929 0.17899112 1.8316427 -1.3234752 0.5066233 -0.71940106 0.11919914 1.3626864 0.23602568 1.9287592 0.88710445 -0.363821 -1.9763143 -1.4320061 1.5514997 -1.8879887 -1.1875708 1.3096441 0.5106081 0.0467785 2.4905562 1.2508292 1.1247058 -0.742472 -1.8785436 1.0239779 1.4752696 -0.7111222 -0.3721644 -0.56410253 0.09760705 -2.724682 1.3532128 1.4165338 0.25308374 1.2919422 0.6981532 -1.5298347 1.2886064 1.0983772 1.1051927 2.230323 0.89065784 0.06990221 2.0521379 0.16841698 -0.00855758 -0.100181416 -0.79425585 -0.28582066 0.82001156 -3.272825 -0.56811804 -0.43200848 -1.8462882 -1.7944695 1.444615 -2.0812936 -0.040483672 -1.9229684 0.14389305 0.9519237 1.79192 -0.51176804 0.0799051 0.030765098 0.055794917 0.30616125 1.3498757 -1.2865353 0.07366133 -3.0280647 -2.4148407 0.29648885 -0.32673758 -1.4129416 1.111567 0.5514569 0.35562527 -0.07782 2.4532716 1.4192429 -0.36237365 1.2326744 -0.7168685 0.52104485 1.7896397 -2.1948667 0.25335193 -0.995392 -0.7129705 -1.2770578 -2.589959 1.1238465 -2.9783835 -0.5569274 0.42136386 -0.1015231 0.886967 0.9148764 0.5751198 0.1543423 -0.46109584 2.7621422 1.1187246 -1.0848567 1.1905179 1.0582931 -0.6147712 -1.929376 -3.069288 -1.9693298 -1.6275802 0.9468515 1.5648954 -2.6725628 -1.011824 0.4073431 2.0881193 0.28560138 0.048585072 -0.6254327 2.6741993 -0.57119805 0.015525706 -1.6078687 1.2051212 -0.9041391 0.8790462 0.82547736	Tetramic acid is a gamma-lactam that is 1,3-dihydro-2H-pyrrol-2-one in which the hydrogen at position 4 has been replaced by a hydroxy group. Despite its simple structure, it was not synthesised until 1972; earlier attempts were later shown to have resulted only in the formation of the isomer 5-imino-4,5-dihydrofuran-3-ol. It is an enol, a gamma-lactam and a member of pyrroles.
134814698	1.2448255 4.948868 -3.459821 0.4143532 -6.311595 -5.9009705 -4.55122 0.15594894 1.0643772 7.145035 2.5176802 -4.3567085 0.31129354 7.4562573 1.4380838 -1.1382957 6.5000625 -0.26449805 -11.178201 5.039236 -5.272443 -8.031734 -5.556258 -3.112423 -6.6646748 1.3714824 1.182202 9.913095 -1.6205128 -6.314291 -1.6053705 -1.5082664 0.2355242 6.7932034 11.213175 0.8533798 -1.9434576 2.9013686 -1.8330851 -0.19431451 -1.4971735 1.9815547 5.361803 -2.015055 -2.3712046 -3.0113 1.9694344 0.0063524246 0.33379465 3.8465052 7.148318 -3.6247826 6.0442853 1.0491983 1.9745129 2.6711688 -2.2800708 -0.036906984 -2.2602484 -1.4559991 2.773618 -1.8423669 -2.71637 7.5471454 -3.6624303 -0.5102469 4.253093 6.8786397 2.5081758 -4.9154377 -0.48746297 6.2587166 -7.5086665 -2.7936974 1.3368266 -5.5213723 -5.904508 8.189389 3.5362184 5.004971 -2.8679538 -3.0670626 1.5795637 7.435663 2.3035076 -4.9066405 3.2903078 -3.0903294 8.981357 -5.8447804 1.8176858 -0.98712665 1.3129889 1.0383288 -4.1935596 3.823914 -0.22592002 -0.044491917 -2.7838335 -2.7954211 2.382011 -7.36291 -9.089441 -0.79350364 7.9354477 2.8654268 -1.3624796 -4.523683 -3.8882024 6.886211 -5.029987 -1.1102642 -0.8122883 -3.2604203 6.9960256 -3.8894339 0.18983154 0.21270397 5.7011337 5.8161216 3.4516397 -0.9294345 -4.2253046 -1.8780683 6.851953 -11.647607 11.8972225 3.6329482 -3.377816 7.846595 6.3076854 -0.82262105 -8.590712 4.6558657 10.962424 1.7290645 5.646175 2.588258 6.411874 8.305166 -1.6276251 -0.84620744 -1.0641527 5.646588 7.400272 -3.771221 -4.656213 7.5545297 -5.5544496 -0.26100934 -0.1568979 -1.5823716 -11.458252 1.8764235 1.7437079 -2.6312265 7.621087 4.185418 4.647808 -5.6087513 -7.3971114 3.4511611 -6.312722 -2.134949 -1.571475 -5.101984 10.968852 6.871596 -7.1388865 -2.65935 -2.6141412 5.982772 2.9115567 -0.25217164 -1.5562718 -3.5246973 1.8323282 6.889601 0.96302724 2.6531055 0.0815766 2.3281834 -6.372366 -2.7609708 2.9557915 -4.6937704 -5.374663 1.3792741 3.63562 1.5810287 6.4541626 7.015448 2.5733147 -1.6748542 0.48328683 3.1483629 6.4871044 -0.65465635 1.7238424 4.242882 2.9227328 -3.1280394 4.234731 7.555906 2.2813914 2.4425967 2.4761715 -5.24928 2.259379 2.9744043 1.6151904 2.6757927 1.1984222 -4.0752277 4.9772043 1.786043 0.27678242 -1.8985411 -1.8552574 -1.1872638 3.514035 -6.971226 -2.4174645 0.9241657 -5.4645753 -4.6274033 -2.6571739 -2.4659405 -0.9919697 1.2987669 1.4897275 2.8791897 4.610907 -1.2822608 -0.452741 -0.67651796 3.3415542 -0.7869538 -1.9107437 -5.8515315 -2.5572755 -4.979546 -3.949483 0.5975785 -2.8424547 -2.5201015 0.16876581 1.6769751 -4.1559367 -3.739189 6.226956 2.5868907 -1.9552732 3.9243157 1.3974332 4.2278624 6.6547623 -6.307599 -1.38472 -1.1197933 -4.130756 -1.7698224 -7.344481 -1.9019059 -7.150543 -1.8137662 2.9753757 -1.6536916 5.0638947 1.5361233 -0.74348927 -2.311734 -1.9101558 4.2578015 5.1063156 -2.15241 1.9409794 0.9865435 -1.364252 -5.952506 -9.67769 -2.1597452 -2.6450896 3.0194302 2.8806682 -5.4939275 -7.3190484 0.38300788 7.8267894 5.1305857 0.80802095 -2.5160668 9.930523 -1.3731214 -0.6142031 -7.1729045 3.7370443 -1.4914877 0.7617721 4.0212946	Trichosetin(1-) is an organic anion resulting from the deprotonation of the enol moiety of trichosetin. It has a role as an antibacterial agent and a phytotoxin. It is a conjugate base of a trichosetin.
86289744	0.4860059 6.9744825 -0.82832795 -4.603171 -0.61088437 -12.553583 -5.253102 4.0959888 -0.47548234 3.406185 5.34491 -6.154746 0.5442177 6.8061705 3.4786565 -1.0452766 5.1187663 1.1306703 -17.492489 7.9293923 -6.5928593 -8.113328 -2.4402153 -10.062241 -5.9131494 0.80151975 0.75919443 13.516317 -3.4749284 -7.100432 -0.64640766 -3.443287 1.0038738 6.5743604 11.630983 5.230234 -0.5154358 9.963057 -2.0988765 3.3490322 -4.2746077 1.0047991 0.19634672 -3.8688953 -5.6317334 -2.9356637 2.8217561 0.7969938 -0.08768684 8.969188 8.711698 -1.034532 6.0515885 2.9135463 4.593691 -4.571639 -2.9716773 0.1318675 -3.67964 -1.4029784 -1.0994959 -4.4384346 0.16023429 9.945577 -3.6053905 2.690958 0.79682004 2.6378253 3.5552003 -4.4451294 0.0030767918 5.2526264 -8.607282 3.494216 -2.4263926 -1.5794672 -12.079673 10.053549 5.0991945 10.468862 -6.5952888 -3.1428812 0.47962537 6.4800324 0.14205411 -4.703306 1.7927327 -1.1264488 11.216618 -4.9176693 -1.8550634 -1.0219061 2.0235975 2.5198662 -1.6252573 -0.515525 1.2327912 -1.3593107 -3.646066 -1.1124607 2.307539 -2.289956 -8.542875 -4.040662 3.3716817 3.6063612 -0.76513666 -6.559376 0.3136199 6.628157 -4.070834 -2.8032022 -6.0585766 -1.8590873 9.199102 -5.914873 0.900172 6.2890954 6.6077995 9.472368 7.91893 0.25527567 -6.776825 -1.8775569 8.104112 -17.192766 12.778556 9.963163 -5.432024 5.49499 8.747231 -3.03852 -13.032302 8.821342 12.897364 2.1777585 0.74919325 -4.3750057 10.150699 10.81953 -5.3820095 -0.09073453 -0.9602248 5.415656 15.32131 -12.154091 -5.28924 9.807342 -10.615353 2.5897791 6.4940777 -0.1753873 -14.159425 3.2709675 -0.69829535 1.9784621 9.281164 5.9067945 12.184004 -8.598533 -11.470486 2.260765 -5.2500687 -5.484762 4.463777 -4.1318254 15.054755 10.501471 -7.9438615 -0.3342274 1.636586 7.113414 3.762862 0.95866215 0.26854038 -2.898299 10.119129 6.341861 -7.5555735 -5.9706063 5.309995 -1.2740146 -8.237839 0.047762945 6.7339754 -0.09887344 -6.933531 -0.14541772 1.106966 3.3177826 9.375083 6.098618 0.67355037 -1.7988079 -1.9788638 2.6079502 6.5089273 1.5909866 2.043362 1.6510653 -1.6962879 -4.7981358 5.260661 6.854224 2.346041 -0.7955014 2.644792 -2.0510626 5.0018764 4.28599 -1.1601031 2.8123267 -1.0286907 -5.395424 3.699245 2.347401 -2.9132922 -1.1116147 2.7534635 -4.390409 -0.682719 -0.7889551 -6.7809944 2.7025661 -12.699285 -0.3332722 -4.5814676 0.83505106 1.3674201 2.5171525 3.2790418 6.426174 0.25410706 -1.9855893 -1.5930375 -0.22011867 7.2367067 -0.90278065 -5.9128776 -3.3819396 -1.9296172 -3.4143338 -2.0016835 -0.41293132 2.7190099 -0.72755265 1.0846025 -1.3060257 -5.6960406 2.5172155 6.871238 4.1485147 -1.1522831 1.0774546 -1.7419294 1.5624171 5.9867887 -10.639892 -0.95436347 -2.2015572 -2.6345658 -3.7087266 -5.284234 -1.2098565 -2.4350305 -0.4177269 3.4715953 -0.893449 5.705094 -0.39999 0.13111542 -3.403692 2.0545201 6.709234 10.222248 3.799565 1.4814035 -1.0009992 1.5562654 -2.4122744 -7.2559137 -4.9926877 -3.2753978 4.7311683 4.5778384 -4.1866126 0.43623245 -3.9355974 7.7787037 1.3976202 4.900156 -1.2429138 11.4477 -4.3809233 1.4694204 -9.537128 1.0777228 -1.2266047 3.3772714 6.046858	Icas#15 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,9R)-9-hydroxydec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#15 and a (2E,9R)-9-hydroxydec-2-enoic acid.
91853961	-1.2867683 3.1984131 0.34675303 0.14321914 -1.2598369 -7.2616534 0.117559105 -1.1893618 3.5960093 0.8125461 -0.7981671 -2.4553103 -3.4014668 3.3888655 0.85764074 0.17548336 1.0746504 -2.8146937 -8.942892 3.7690248 -2.8926036 -5.8242984 -3.8598235 -1.9910269 -3.509397 1.5083743 0.83446765 2.6205947 0.61218995 -2.1342812 1.5027186 -1.2340484 0.6065269 3.7312002 6.5027885 0.70881236 -1.9130918 2.1889756 -0.5133655 0.40307942 -4.12879 1.0765265 -0.88943994 0.15035938 -1.6894727 -0.4634833 0.09806976 2.195933 -0.7452041 7.1217337 2.9679937 -0.68820226 3.3175213 0.15218133 4.479571 0.78387785 -0.31719393 3.84194 -0.9131109 -1.0151734 1.5913103 -3.8815699 1.0601779 3.194326 -1.9794897 -0.64732164 2.6920004 2.3853023 -1.4278843 -2.802457 0.53726447 2.616923 -3.4098341 0.5697812 0.53936595 -2.0443916 -5.1434193 3.9679015 0.38452095 1.4911158 -2.8475761 -2.3138714 -1.2289748 1.4436778 1.7721802 -1.562194 3.5982356 0.46979883 3.583593 -1.3816197 -0.6102292 -1.5336738 -0.41516513 0.78215945 -0.4920105 0.3826216 2.4102101 1.51336 -0.4041888 -1.0088763 3.0561216 -1.00839 -4.655511 -0.504577 4.8539596 0.8403544 -1.2058272 2.6111014 -0.07232019 0.85805327 -2.271579 0.29724473 0.73057896 -0.9888985 4.788074 -3.1130052 -1.7182713 2.2737322 3.8748477 2.5063944 2.121499 1.15164 -4.156824 -1.0555973 1.6467757 -5.99984 5.1457877 3.6274803 -4.807571 2.440042 0.6476062 1.794023 -4.594625 4.334347 7.5884223 0.32727313 1.5726553 -0.35840124 5.463816 4.1599936 -2.5177734 -0.5374498 0.8710573 1.6338428 6.6458335 -2.4919279 -2.7394562 4.255165 -3.8201294 -0.3423381 2.2902255 0.7301054 -4.5230303 1.943451 0.6549381 0.9205071 6.252934 3.0082462 5.381066 -2.3911188 -5.2518563 0.8073511 -2.7214446 -0.93044597 1.6410002 -0.58648455 9.291978 2.1332603 -2.5766325 -0.60510993 1.8524595 4.402078 2.4170423 -0.5614334 -1.5455747 0.8169506 4.4096117 5.091177 -1.5039203 -0.11318973 -3.747101 0.22208492 -4.0569916 0.11210719 0.71841824 -1.4315008 1.2438959 -1.8907126 1.5621141 0.35341954 2.2299757 2.2556422 1.0454592 1.4356132 1.0802276 2.4807093 1.5724872 1.379843 0.9894943 0.36258194 1.1243087 0.28565967 1.8098593 4.020984 2.0744066 -0.022285385 -0.0077803135 -0.88440627 0.5360993 1.7306203 2.6358924 -0.6704852 -2.673092 -0.04183588 -1.7527908 3.0905788 -0.47452506 0.66521513 1.4956471 -2.536211 -0.36447018 -1.7226571 0.046052817 3.6089888 -2.5448604 -3.5429525 -2.7805717 0.99553907 0.698715 1.5724 0.8810843 1.2219379 1.0966313 1.0214801 0.3495505 -0.94081974 3.52022 0.13034298 -4.0041456 -2.9208312 -2.5433123 -0.70940614 -0.927228 0.018904246 4.02739 0.86538523 0.14699201 -2.267819 -1.1990166 -1.4150957 2.0769033 1.418284 -2.4926906 3.2405446 2.2950974 2.9191723 0.4339385 -4.19445 -2.3167443 2.3896842 -2.409407 -1.4588534 0.3454763 0.5587985 0.13126695 -0.4756292 3.0808868 0.96201164 3.3495808 -0.04855875 0.69209254 -0.56024444 -1.5060024 -0.13432351 5.32659 5.207499 0.35013223 -1.9332359 1.8687721 1.636336 -0.19039649 -0.43342042 0.89886826 1.0563213 4.147051 -2.6248758 -3.60509 -0.88690096 4.2612696 1.6452216 1.0568722 -2.3116715 6.925119 -2.1176014 -0.15339017 -6.0449123 -0.8710612 -1.6150088 2.2048178 1.4827607	6-deoxy-beta-D-altrofuranose is a 6-deoxyaltrose that is beta-D-altrofuranose in which the hydroxy group at position 6 has been replaced by a hydrogen.
66461	-0.47488213 4.2463217 -0.48660454 -3.2884824 1.5713491 -4.0515227 -8.688708 3.970823 -1.9660558 3.0205543 5.8428874 -5.3808746 1.6554335 4.5756087 1.955486 0.018691033 3.2531965 1.5861175 -11.482406 2.7106447 -7.1926346 -1.8463119 -0.54976046 -7.4025207 -2.6616855 1.5432458 -2.1696932 7.6322803 -1.2162192 -5.9075255 -0.33425957 -1.3560917 5.49996 5.2557435 1.5852369 3.512153 5.303556 3.4569411 1.4585592 -0.45495492 -4.5473256 -3.4889085 3.0594068 -4.193063 -4.694106 -1.1723915 6.1763124 -4.766054 -0.954434 1.5357499 4.8034625 1.1304114 7.661832 2.4744763 1.5202711 2.6450808 -2.6848972 -3.4375043 -4.5492787 -2.3912566 0.22687405 -3.8198814 2.656447 7.0827603 0.2549747 0.23023982 0.20815742 -0.47791225 0.30794722 2.8801477 -0.7596351 2.3372116 -1.8837191 1.0029074 -2.4735947 2.21816 0.0018307865 4.4833717 6.4740677 4.100059 2.1286454 -0.60275435 3.5859349 1.8661082 -1.4624616 -0.9500799 3.9976056 1.8925909 8.680229 -2.563126 -1.0002367 -4.8728046 1.9011142 -0.39027327 0.8369291 2.6617205 -1.5405507 2.0648403 -3.3791013 1.9724857 1.1753045 1.1221017 -3.9923778 -0.9793243 -0.2152774 1.5597596 1.2258831 1.6567094 0.8888868 6.3907957 -2.7091713 -3.6372316 -3.9642086 -5.780677 3.106066 -1.9897281 2.2734504 3.781402 2.5976276 4.973094 4.240094 -4.073532 -5.923695 -0.6774101 3.6347122 -4.5235505 5.9650893 5.397045 2.1480918 4.1766243 4.0196247 -2.0728192 -8.512503 5.0045705 8.113105 3.523296 0.39079553 -1.9422317 5.947409 2.4139085 -0.53610194 1.2485632 3.463849 2.496938 7.0174575 -11.228732 -4.20649 6.539286 -8.739327 1.6291255 6.146216 -3.7412498 -7.9402194 2.2825923 -1.353219 0.17761563 5.0758758 2.770709 2.7080803 -3.664756 0.25571543 -0.59816706 -7.543931 -3.3887181 0.98491085 -4.99477 12.633793 5.218688 -3.5031638 -0.3386271 -0.12636086 0.19875011 6.2981243 -2.194129 4.5218644 -4.6832023 4.2689214 -2.8857565 -4.813147 -0.3713347 4.9600496 -0.27914575 -2.455817 -2.018265 8.060993 1.2714764 -5.4529138 2.872391 -2.4667726 -0.66880715 10.121328 1.5370368 -2.0726864 -2.4571123 -0.46339065 -0.7429619 0.049269646 -4.1529803 -0.3930133 -1.256527 4.0846033 -6.6706867 3.6536078 1.0967511 -0.47436145 1.6457593 -0.5081628 -3.0748742 5.3653703 1.4870521 -1.7081754 6.4213457 5.0285277 3.0002165 3.8010364 3.2681205 -2.614642 2.6817007 -0.24995172 -0.0991754 4.726292 -10.328313 -6.509208 -1.8087251 -7.1089644 -0.53542215 1.3803622 -5.875049 3.4970448 -2.9464579 2.2433176 6.9906797 2.4818244 -1.0502012 -1.245975 2.1939034 2.8080149 2.247044 -1.3467869 1.5622702 0.52384925 -5.7029824 -2.2837877 2.400034 -0.46880102 0.7296678 4.833484 0.14406438 -6.6020627 -0.3703787 3.6361115 5.57621 6.7291937 -0.56118494 -4.643389 -1.2235404 3.0112426 -4.043273 -1.8800437 -5.3018746 -0.97790074 1.5412905 -3.295605 2.4855413 -3.2516828 -2.7160277 -1.6193188 -1.2066956 2.5009692 2.9783707 0.9074388 -2.7460527 1.8189627 5.7086916 11.067495 -4.8903904 0.055053413 4.0998282 -2.6109686 -0.2591507 -5.538809 -5.2636337 -4.8630433 3.7295365 2.6680827 -0.64412856 1.6258903 -4.822131 1.9547902 -0.11575122 4.597917 4.042974 4.9402175 -5.3671856 3.6804676 -3.2756162 1.850976 5.8577385 1.7787615 0.92287683	2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by hydroxy and 2,4-dichlorophenyl groups. It has a role as a chelator. It is a tertiary alcohol, a member of triazoles and a dichlorobenzene.
45266585	6.8124127 20.710884 5.2350154 -8.105933 7.2897196 -26.425016 -6.0240755 16.50185 4.3208504 13.265127 17.885836 -14.079583 -1.2132939 10.297438 8.052932 -10.340206 6.215327 -0.9067826 -31.657202 13.357598 -21.989885 -18.359879 -17.648878 -17.197159 -14.664556 5.8649735 3.4922547 17.468203 -8.445502 -15.488745 -2.1707027 -2.519198 4.0839386 15.261926 16.584425 8.776416 5.728493 16.731754 0.07373492 4.4403477 -14.5787115 2.0620651 -2.6031027 -9.119987 -15.185305 0.4606652 11.782116 -2.0559523 -4.5605736 7.8366227 23.760666 -1.4696897 13.29311 10.043018 16.750278 -4.748303 0.643172 -4.9565315 -10.771947 -10.560929 4.975769 -9.81263 8.154248 9.933943 -4.051951 -0.10343011 7.063962 1.3933764 3.4074395 3.55584 0.96504676 8.3108225 -18.069935 7.301798 -2.7668936 0.57490325 -20.19567 7.6405168 7.9074116 7.6573286 -6.2984943 -12.519865 -1.4901986 5.122672 1.5808235 -3.2270327 12.432825 7.46729 15.777422 -7.88406 -4.61423 -4.2736416 4.679531 4.1313996 -7.278544 0.7094124 15.066614 -2.1077347 1.2188857 2.0318027 7.606636 6.277923 -11.738607 -2.212198 0.6779752 -3.810022 0.26009634 -4.747927 7.685536 20.039726 -18.48169 -7.2681127 -11.276182 -2.5267715 18.117874 -1.628643 0.016940638 -0.9943173 13.017332 13.052846 17.277023 -4.110092 -25.634827 -1.7351376 13.942717 -22.434418 27.721363 16.57148 -1.5626274 19.492945 12.434573 1.8239194 -18.981743 17.403261 24.682623 4.203118 6.03805 -2.6824706 24.193977 16.431643 -0.34052253 -6.749158 3.8490243 17.02936 28.90536 -21.745335 -3.524838 24.777143 -22.665947 3.4958427 18.31629 -0.5000097 -24.9654 1.4565688 -5.809373 4.6202517 18.251673 17.992304 19.40083 -13.189469 -11.706676 1.5287448 -19.917316 -10.914192 10.457356 -13.46503 29.631857 11.422332 -19.095194 -4.0815463 6.1976247 9.793822 13.388405 -7.4499087 3.174098 -8.136403 22.292065 8.590494 0.6802865 -3.6961596 4.9850583 -1.1346743 -9.024786 -3.8824093 11.518381 -0.18285772 -5.1960135 -2.4631212 1.7664981 -0.99523747 16.765825 9.400788 2.2652194 -3.1182325 -10.947005 3.268192 4.1511917 -4.8068633 -4.451782 -3.0048442 -8.501366 -15.287038 10.833088 18.161192 2.3457525 5.0771523 3.5608573 -3.2900612 15.911597 14.774787 2.2494795 5.5683155 -0.32991964 5.1583276 0.69047093 11.475804 -4.72008 8.778469 11.589354 -1.3894866 -0.8031384 -12.465303 -11.174103 5.0248036 -16.578613 -10.63849 -0.30718708 -0.8914 2.0112066 -4.4281487 -0.854006 16.690304 -4.5199165 -6.8272543 0.19624801 2.0421104 15.084224 -4.290777 -0.20849198 -5.0411763 8.194406 -1.2379597 -3.0411315 -6.681926 11.59371 -3.0945475 4.680327 -5.4194584 -4.2394247 -0.383664 13.545077 10.5681 7.117835 -0.8753238 -5.0391593 8.543096 4.947723 -19.583017 -3.490801 -5.9398465 -2.0768743 -8.283013 -4.6233854 -1.4103539 3.202681 -5.052478 4.291085 5.46519 9.003175 -3.9119458 1.4590013 6.4735875 14.204968 2.6381235 25.66904 1.100315 1.6201277 -10.607882 -0.2547683 4.570267 0.96302634 -10.611461 -10.198448 3.26792 13.49187 -10.796346 1.3662289 -7.4154444 8.609386 -5.679392 16.727629 1.0210044 16.127306 -6.923782 4.037678 -16.975227 -2.6013746 8.201329 6.3612223 8.267601	4-hydroxybenzoyl-CoA(4-) is tetraanion of 4-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-hydroxybenzoyl-CoA.
45266576	7.122424 18.987457 5.625247 -7.5627112 5.578719 -24.041016 -3.678051 14.854457 5.773615 12.500396 15.840078 -13.9736805 -2.616705 8.198539 5.400553 -10.216845 4.4527307 -2.5833087 -30.278063 12.001168 -22.064924 -18.156843 -18.41403 -14.9674015 -16.771809 5.846781 4.2213864 17.411734 -7.7723713 -14.961049 -0.6343196 -2.956922 0.8749192 15.2998295 19.006012 7.859233 3.6616576 17.248991 -1.0874727 4.960021 -13.4024 0.34610245 -3.9626014 -8.261278 -17.437101 0.48586136 9.217116 -0.65796083 -3.2335367 7.7390585 22.256334 -1.3786533 13.213651 9.818209 17.816183 -5.0001764 3.8606477 -2.2144458 -9.894438 -12.40384 5.760339 -11.906624 9.972765 12.625266 -4.172595 -0.38719523 9.301176 2.6801548 4.5105705 1.6197007 0.103287525 8.989869 -20.390905 5.8971677 -2.5041533 1.5891576 -19.000908 6.907497 6.280729 7.0051575 -8.230981 -10.100587 -2.6951413 7.3777647 3.0622437 -3.6130624 12.362445 8.217176 15.754436 -7.9125743 -5.4122496 -1.3397926 4.9567432 3.1887186 -8.418441 2.1562016 14.445571 -0.70049703 4.3787103 3.0439637 9.285391 7.6025114 -9.790631 -1.3881063 -2.2261708 -4.314268 -0.30170953 -2.2763867 6.7825885 20.790989 -18.424744 -6.5772142 -12.148143 -1.9743116 14.920961 0.29969075 -1.9415995 0.15266883 13.068471 12.330794 18.10881 -2.8571775 -24.057259 -0.044385247 10.515186 -22.469786 28.568813 16.113163 -1.8235344 19.299587 13.5831175 -0.17067908 -17.753754 18.040932 22.927786 1.5406892 7.133355 -0.014740339 26.33368 14.929321 -1.0697334 -6.910121 2.66806 16.22176 26.073841 -22.076004 -3.814223 25.10019 -21.23954 2.1596084 13.866491 0.8546929 -22.949505 1.9424884 -4.521525 3.405835 16.69075 19.477968 20.987755 -10.696011 -12.453368 2.6968653 -19.546206 -11.374808 7.9733067 -12.588101 26.526745 10.978506 -17.976627 -1.8759594 5.9994287 12.727866 11.036325 -6.5476856 1.1061903 -7.883212 22.082582 10.581878 0.49292862 -7.0434566 2.2980475 -0.6317449 -6.5142446 -3.026371 11.097825 0.20776376 -3.5266545 -1.5975338 3.486703 0.68694794 14.992437 12.94627 2.405438 -3.5427208 -7.439782 3.3431334 2.8780887 -3.2538474 -3.0334573 -1.8017445 -8.855597 -10.654672 10.792805 18.11894 2.138954 4.756945 3.653404 -2.7710702 13.783436 13.394655 3.1170313 1.578097 -1.4555169 4.497205 -1.6604445 10.902078 -3.9105396 7.6157985 12.194832 0.45043555 -2.4595392 -8.852969 -8.609524 6.6574097 -15.9519825 -10.62445 -3.3333116 0.3754632 0.18083845 -1.8012565 -0.93034995 13.734402 -6.0883307 -6.789249 3.1765637 1.4328537 17.462772 -4.983877 -1.3117111 -4.7176356 6.8824086 1.393231 -0.6724793 -7.1888866 13.331547 -1.099749 2.6075373 -5.505887 -3.7042394 -2.3257842 13.854031 7.9534636 5.7659492 -0.059201434 -3.1423087 8.07919 4.4876847 -17.879921 -3.9896822 -2.8899431 -0.4239886 -7.6648192 -2.6954148 -2.7638416 7.0159016 -2.871462 5.3075814 4.5140805 9.451347 -6.0035553 0.59942925 5.548113 13.663099 -0.21112621 23.088795 3.5109987 0.73332256 -12.392351 -0.18907279 3.111776 1.6371219 -6.5764623 -9.219417 1.5322062 13.889446 -8.560293 -0.8567114 -7.378069 7.3731146 -5.500391 17.45338 1.0902506 14.764144 -8.312532 2.9701357 -17.891731 -4.786454 9.122882 5.275078 7.6188273	Isovaleryl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an isovaleryl-CoA.
440048	1.6405883 13.791498 0.15244433 0.012183588 5.2195597 -19.928337 -4.0863237 9.203829 9.345543 6.7488546 8.06657 -11.453731 -5.2998343 12.566256 6.631858 -2.994155 3.1271095 -2.3765244 -23.826954 11.054317 -11.776442 -9.093932 -14.479052 -4.116819 -9.961094 -0.18968083 -3.3137815 8.156954 -1.9354274 -7.214926 1.2406538 3.6309383 2.9969397 6.3802843 13.505948 1.5170331 1.0188278 9.62403 2.2901537 -6.4160547 -7.9903755 4.1361594 -3.1397195 -2.286165 -9.848956 -0.1871861 5.112183 -0.38894674 -0.15133446 7.6121655 10.099214 -2.1436958 7.699169 6.574428 8.95153 -1.6506617 -3.4399517 -1.0137141 -7.876455 -8.142114 2.5352726 -5.293645 5.2566595 6.7672353 -7.433621 0.933277 1.5443617 1.8209668 3.28499 2.7301068 1.1051292 1.3325202 -10.422133 3.6674826 -0.82703495 0.78504735 -12.762352 10.898298 4.063148 6.2074113 -1.1158452 -5.9873915 0.53850865 4.7962646 -1.891319 -0.10667237 8.367222 3.456045 8.526727 -7.519118 -2.9520552 -4.334424 1.8701713 -0.87618816 -3.7784448 -1.0952668 10.793986 -3.4881945 1.6698859 -0.70396 2.9692497 3.3229694 -11.57678 0.6352227 3.7939665 -2.033157 3.4372692 -1.6056979 4.4135056 9.307608 -11.41452 -0.36526984 -1.7486165 -3.5488853 12.2661495 -2.8464036 -0.4186251 1.6847308 10.372833 8.555105 11.713038 -0.4055929 -20.10852 -1.7975061 9.041063 -10.343076 19.711517 6.2484426 -3.9694328 10.216893 3.9166586 2.9338264 -10.564201 13.467589 19.398298 2.0913732 9.244526 -3.13331 13.325338 12.274751 -0.036129594 -2.478551 2.8883111 6.852994 18.24339 -7.638476 -5.75513 17.411367 -14.137828 1.8272148 13.619688 -0.96058404 -14.702547 -1.5987271 -3.5086536 5.387826 14.794937 10.382348 13.353171 -5.925572 -5.628389 -0.36698297 -16.51058 -1.3846686 3.3480525 -9.203282 23.897861 4.4134088 -6.9973187 -3.0739336 7.20408 3.2653124 11.963688 -6.421809 1.377495 -1.3996019 10.808483 2.7518673 5.249405 2.916834 -3.9049613 2.2507372 -2.672801 -4.273316 10.466573 -0.42519552 1.3238796 -4.017512 0.5211112 -5.3314695 12.511052 3.9475176 3.2561185 -0.4797678 -3.5745738 2.9708483 0.553105 -4.8559084 -4.120926 -2.2490675 -2.3300118 -7.723133 10.047401 10.869861 5.780644 5.1911583 0.42962107 -4.351509 7.6425376 11.02475 1.743666 3.0143588 -2.7338905 7.005886 -0.75828236 8.631442 1.9764569 5.9439654 3.7910254 -3.7678397 -4.825548 -14.326213 -5.302965 4.6952944 -5.471744 -10.466417 -3.2326546 -1.5474974 4.6444216 -3.7322564 -0.7883812 9.172171 -0.432831 1.451493 -2.892011 0.693853 10.7275915 -1.698798 -5.341124 -4.617969 1.1628747 -5.028481 -4.0860615 -0.8451889 6.5783453 -0.68844295 1.3445694 -6.7787666 -0.8464642 -4.578738 4.5837455 5.554842 4.072021 0.50312096 -0.0473613 7.8345795 -2.1686516 -15.599158 -4.259585 -1.112235 -4.895476 -3.8295004 0.9033835 3.017239 1.9357502 -5.5587053 2.7021327 2.5410912 -0.17045136 0.87198055 1.4020944 4.7979016 5.6790195 -3.1607578 16.884264 4.1169605 1.9418075 -9.651597 1.0229894 2.5907784 3.4349372 -7.1607904 -3.385685 1.8050653 6.5817456 -12.51397 1.6815113 -6.6558514 5.1834955 -4.241055 6.1812744 -5.8563933 9.999031 -5.4029403 1.217795 -7.8203354 -4.8575854 2.8364065 3.300435 3.8221183	2'-phospho-5'-adenylyl sulfate is an adenosine bisphosphate having monophosphate groups at the 2'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It derives from an adenosine 2',5'-bisphosphate and a 5'-adenylyl sulfate.
71581183	9.467194 27.805185 5.661693 -12.168824 6.001689 -28.789215 -9.001331 16.072315 -5.7585015 20.561846 28.257275 -20.445578 3.795115 9.954056 7.6738634 -11.369373 11.992876 7.3222303 -44.28263 15.79882 -19.531828 -17.575268 -17.21847 -26.13778 -21.366907 14.186266 5.6188855 29.266283 -12.178795 -18.915527 0.7606782 -6.076018 -0.501335 19.618822 33.27906 15.434411 2.450449 30.095888 -0.28075257 9.253732 -9.881192 -11.138618 -7.5957923 -9.2560625 -28.376377 2.4426486 6.2767253 2.6450214 -5.380109 15.07965 29.168821 6.344191 20.241934 17.550838 21.243763 -12.647407 0.5081923 0.26133996 -7.1645093 -17.665197 4.2917542 -23.237377 9.64003 30.514833 0.13668033 -0.1866284 6.7368298 1.4891264 10.292961 -7.4417896 4.565634 3.7816157 -23.938393 12.08034 -1.1713088 6.982748 -19.669159 18.782745 10.0005 8.2777405 -12.775721 -7.766315 2.5884507 21.278639 4.51387 -2.6493623 11.218213 5.521384 28.258879 -20.624487 -1.2638386 2.8285987 17.595499 -0.31568608 -8.249716 -2.6025143 13.21833 -1.290623 9.014182 9.680847 15.225288 11.275541 -17.54721 -2.038669 -10.740683 5.136426 1.9582565 1.9547867 13.483764 30.43479 -22.624956 -0.6037623 -23.910406 -8.223378 12.556582 -0.44030994 -11.627252 10.439387 20.57263 23.874699 33.17161 0.12563995 -22.199644 0.941112 21.952448 -42.769253 37.842926 29.575172 -8.759041 32.405746 24.47487 -9.374219 -21.69096 21.767931 35.441166 -5.033552 13.289759 0.87029535 38.737114 20.012415 -5.56931 -4.8863664 8.739976 21.155924 36.92989 -39.295506 -11.965848 37.85966 -33.15968 2.5863223 15.998074 -2.2520003 -33.73467 7.03282 -12.175536 8.551756 19.543549 30.790016 40.02295 -15.067697 -24.954609 7.4705796 -24.590813 -15.28598 20.07871 -7.913467 31.423578 24.077824 -18.45494 4.685616 7.2177057 19.380875 11.038169 -2.6284707 1.2952735 -3.821977 37.581528 11.528848 -11.788802 -10.405524 1.537768 1.0710335 -10.744772 -2.2113357 24.284662 4.7344494 -5.746047 -6.564123 8.326079 7.056481 16.837162 23.429583 3.4247277 -6.6842575 -1.8216839 14.18323 8.408894 2.1297808 4.919963 1.6317856 -8.734515 -8.427698 15.004161 14.919166 7.527872 -4.5255227 3.0810506 -9.409625 14.065354 9.168089 -0.71003646 7.5665317 9.942771 -8.283477 5.0830793 7.858262 -5.167811 0.95193243 19.658482 -7.037669 -8.548348 2.2277317 -14.954088 11.835841 -35.749443 -3.9460135 -15.51091 -1.2175506 -4.5661855 5.4821568 4.8309755 13.879388 -8.890031 -11.358445 1.783286 2.6770937 29.842466 -6.324187 -12.369206 -10.705609 2.5423958 -2.6215184 1.2647398 -7.91793 11.229729 4.4745517 -0.28300482 -9.29053 -8.354253 13.892378 23.74593 9.150806 3.6403015 3.1113484 2.7528968 1.7187749 14.763169 -24.31904 -16.991348 -9.847576 1.5077488 -14.567382 -9.050424 -7.6382523 9.640469 -2.646438 15.809909 -3.6368592 18.826973 -9.177007 -7.3758473 2.7804258 11.878031 -0.017390244 17.957247 21.812958 -5.379654 -11.637339 10.571608 -4.1997356 -6.3327646 0.09406578 -12.373629 2.5857675 20.706198 0.02625513 1.7400932 -11.426049 16.819672 4.156744 18.785194 -2.246761 20.063543 -5.8463616 8.208558 -18.367992 2.2215538 9.059714 7.5875473 9.336815	(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA(4-).
121596236	5.5939503 6.688656 -0.08405375 -5.588477 -3.7207007 -11.168549 -3.8115292 1.5730108 2.1664016 9.791585 5.8160143 -8.805376 -2.5773296 7.04026 0.90523446 -1.3310953 9.256386 -4.244048 -13.212234 7.797278 -10.816441 -12.558833 -10.695955 -5.4624877 -10.925021 6.3085103 5.416197 15.886732 -1.4086543 -10.072076 0.4088243 0.19068518 -1.3415185 9.717008 14.097195 1.0478077 -2.0829914 8.289892 -5.144895 5.336342 -9.261795 -0.6915329 9.46449 0.07744704 -5.8089304 -1.3274305 2.7382689 0.45692345 -2.9753826 9.79244 7.8070908 -2.7016869 8.352477 -0.6477402 6.9730353 4.83747 2.0771174 7.525264 -1.6474477 -1.33673 7.1479225 -9.380394 -0.6685174 10.42388 -5.1388564 -1.4746583 4.4446096 5.0377183 2.915544 -6.0558524 -4.0511494 5.1633215 -9.514989 0.5383231 1.965605 -7.1267743 -6.106898 8.023172 2.7099917 4.26808 -5.8831186 -5.845931 -3.9764707 8.739462 4.2641377 -8.183013 6.292045 -1.287132 12.215064 -4.6535535 3.8702824 -0.7889089 -3.079519 4.2548933 -2.8699014 4.7586856 1.3926667 1.2154061 -3.9797432 -2.5504234 4.1222377 -6.92109 -11.741312 0.075008176 5.708936 4.1021366 -8.875896 -6.4042 -5.560394 9.751392 -11.317527 3.1908665 4.4435797 -0.10956851 8.96577 -8.002325 -0.012227535 1.6232803 6.6906853 9.855462 7.3389177 2.0938752 -6.426239 -3.2095764 6.2769203 -14.181808 13.173694 7.7242002 -7.2848134 9.457158 6.151051 1.93731 -11.098909 4.7014003 11.511694 1.513138 6.485788 2.2224724 15.085256 7.955465 -7.726906 1.3855771 3.028613 7.0564737 5.883541 -7.817534 -7.295781 8.811257 -7.632232 1.157993 -0.53735995 -1.4826152 -8.361129 2.7383127 4.531209 -2.1917357 11.851439 6.605612 11.290245 -4.3260226 -13.44307 2.7446167 -8.217896 -6.160669 -9.796114 -5.690198 13.86122 4.1216435 -8.618559 -1.8468783 -1.2253671 6.235089 3.0593586 2.8199866 -2.9394283 -3.8431125 4.123267 13.199643 -5.0410743 -1.9315422 -2.097272 5.8978662 -8.842249 1.8742511 6.103481 0.44689178 -0.11047299 -1.9980409 3.965598 5.683682 10.086267 10.398553 5.0949125 -5.932687 0.5332881 4.1141486 7.5985765 3.2148528 3.7017283 2.975194 1.8891525 1.2380475 8.051303 10.329427 3.9708092 3.8391173 3.7354202 1.729162 3.1115925 8.19914 0.82536376 -2.5964928 -6.9430156 -7.0562882 1.3151245 3.7318835 -1.9844285 -4.6312814 1.0897807 -0.5543575 4.4962482 -4.6940937 -5.3844967 3.6244252 -2.1016047 -8.376315 -6.228959 2.8678424 -2.8213456 7.390023 -0.65317184 -1.255921 0.8685542 -0.6331346 2.9250026 3.6124282 8.0400505 0.14523523 -1.9280977 -7.671721 -4.938462 -1.3100255 -4.6208415 1.4087402 -1.8708208 -0.5938874 -1.7872664 4.1888595 -3.813617 -4.8763556 7.74965 2.0357451 -4.220178 5.762057 0.28185534 9.032994 7.704769 -6.9116116 -1.0837197 2.8957205 -5.3577023 -1.356241 -2.9960063 0.39186007 -3.2367277 -2.3164432 3.020867 -1.2615137 8.699975 -2.7380702 -3.7220805 -1.4760224 -0.97717094 7.38882 11.860133 1.2579386 -1.644857 -3.922454 -1.8437574 -5.9372416 -8.667442 -3.0631835 1.9292737 -1.1347609 4.5962944 -8.425014 -11.697251 -3.4038773 12.332385 3.3029094 6.9232354 -2.544836 15.581304 -1.0116981 -4.223642 -15.462426 1.2652676 -2.6598372 6.0275807 5.7404075	Glycohyocholate is a cholanic acid conjugate anion that is the conjugate base of glycohyocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a glycohyocholic acid.
49791997	-3.655869 9.278559 2.0177584 -3.2957726 0.67261636 -23.777655 -4.6398535 3.4113595 8.78486 4.568478 5.80191 -13.124864 -7.9599953 17.37123 10.457076 -3.5505314 8.960297 -6.046817 -29.86038 12.7056055 -8.570507 -16.06267 -7.639847 -9.680347 -5.118682 1.9737809 0.08169115 10.989813 -1.4607869 -6.4334173 0.622301 -2.3282378 7.827196 10.009977 14.316706 3.3151338 -3.064933 8.847889 3.1535044 -1.7824175 -10.79602 2.6024332 -2.8392744 -5.7272778 0.21749565 -0.6298132 7.8944592 1.6374481 0.54177505 22.810526 11.464756 -2.5271578 10.100725 4.506804 9.651937 1.8176538 -10.034493 1.1636602 -6.557168 -2.0936577 -0.16468751 -8.303494 -2.1838098 3.4807804 -4.1984844 -0.5090287 4.1849856 6.811459 -3.3158019 -2.4064517 4.2895784 2.3873959 -6.37919 4.129949 -2.2522728 -9.277137 -18.441456 19.432621 6.85699 7.823732 -4.0240526 -10.739905 -3.1277506 1.073372 4.2932453 -1.8965133 7.7126546 0.1876548 14.1759615 -7.1808834 -0.9980127 -8.069928 -1.7008314 -0.11315122 0.94144535 -3.1899364 7.515825 3.7218628 -5.4023867 -2.1969967 5.9990673 -7.854617 -17.816067 -2.1764796 13.4135275 4.726086 0.20446187 -0.7939403 4.5875 0.45442608 -10.157364 3.888703 2.9064305 -3.0668547 19.81338 -11.953577 -2.5869367 0.9397096 11.751288 13.693958 12.16224 2.337258 -14.911386 -6.075332 11.74401 -20.510918 15.195938 12.138166 -14.092315 7.088883 2.533273 4.7867827 -15.402975 11.675447 27.076456 10.004993 3.187854 -7.5054684 13.819555 17.607828 -8.809453 -2.4838517 2.0298004 8.774844 27.673515 -9.934976 -7.189015 13.026768 -16.33226 1.6387547 16.971605 -0.71169865 -21.786758 4.6836085 -5.246043 6.34793 19.67798 8.093085 12.729246 -11.337289 -15.031309 1.6429945 -7.089969 -4.162088 14.609452 -5.5152416 32.734283 9.371891 -9.614859 -5.086975 5.155251 10.720481 13.068137 -5.7496753 -0.56368244 -0.09533769 13.515683 8.596443 -4.9973717 3.6664495 -3.9538424 -0.9066373 -16.784971 -3.746424 3.1000504 -5.3033714 -2.12748 -3.4409282 2.1916451 -0.0015638769 10.346429 3.1995778 0.8292332 6.5944724 -8.146497 4.8365426 4.6578913 -1.3076105 -1.3670049 -0.46792442 3.0099938 -10.171574 5.2656684 13.011702 3.6214385 -1.3698077 -3.1706462 -2.3396325 5.2730994 8.8691435 -0.5016469 5.4811335 -5.676495 -2.58252 -0.46204343 7.6736813 -1.7753665 6.3549895 2.3663993 -9.603204 -0.40714484 -11.782478 -5.6481366 4.1529303 -8.351202 -9.110974 0.9671228 -3.3813376 6.3748555 -3.2900844 5.05949 10.971968 6.397149 0.7730273 -6.8993177 -1.0876156 6.52258 1.1738477 -9.483285 -7.026128 -2.5652225 -9.999375 -7.945094 -0.99624056 9.149462 -0.07486919 4.8340907 -5.19431 -4.907711 -0.10981839 3.8597643 8.864103 -1.233544 5.365117 2.2338006 6.1566124 3.5890944 -17.163946 -4.677222 -4.936313 -5.789415 -9.4854 -1.838446 5.295161 -6.9550433 -3.2819192 4.2255535 4.1521835 7.6333437 5.093682 5.1715903 -1.78249 0.18877397 11.398341 22.132673 10.33251 4.956625 0.117981665 7.302572 3.5430624 -7.5353785 -9.925407 -3.788524 6.4032645 12.664488 -11.398715 -2.2360508 -4.2278037 16.833559 5.5374703 2.7237575 -2.8932114 20.077196 -3.0849211 6.861146 -14.537882 1.9020269 -5.015694 8.440926 6.962368	Isovitexin 2''-O-beta-D-glucoside(1-) is the conjugate base of isovitexin 2''-O-beta-D-glucoside arising from selective deprotonation of 6-hydroxy group; major species at pH 7.3. It is a conjugate base of an isovitexin 2''-O-beta-D-glucoside.
135412763	-1.7601316 6.4904327 0.68475527 -0.75717664 2.2209957 -10.896527 -4.3436136 3.5207112 6.3791065 2.0614648 3.224808 -7.7207403 -2.789084 10.639854 3.8709683 -1.1305906 2.3664153 -1.5244553 -15.515752 6.4064665 -6.1023803 -5.239159 -8.167472 -3.3814447 -5.6336765 -0.20117255 -2.0776277 5.3248186 0.03184066 -5.1692204 2.686601 0.20365162 2.7028272 3.201104 8.9979105 0.18499064 -0.20726472 4.9975643 2.1479733 -2.3464344 -3.7479959 1.3314368 -1.906173 -1.2652161 -3.3397672 -1.9111447 1.864178 1.9100344 1.3102077 6.1734776 5.980347 -2.7915597 4.9069057 3.5910337 5.302044 -2.2497458 -1.3938974 -1.4750621 -4.667041 -3.205523 -0.6355304 -2.8411746 2.1261554 2.6687033 -4.3804083 -0.9433109 0.8969788 3.0322444 0.21525809 -0.1465727 -0.66511065 1.2625214 -4.6893387 0.5116863 -1.3544326 -0.58146936 -7.2938766 6.2284207 1.8833344 4.3443017 -2.321093 -3.4817324 1.5409425 4.7151356 0.26600057 -0.112239525 6.112899 1.2311898 5.1739674 -5.195789 -2.2020593 -1.167888 1.2751422 -0.17694223 -1.6150194 -0.8598565 2.1755488 1.5927513 -1.5153825 -2.0738435 0.0129809305 -0.4374778 -7.4619536 0.30232406 5.9912124 -0.44017234 3.4945908 -1.226442 -0.037341565 6.193354 -3.469148 -0.7449659 -0.98901546 -2.5372913 8.258215 -3.9224699 0.55114377 1.8224384 8.570355 5.0361176 6.7548623 -0.14564234 -10.365442 -1.0478555 6.4531536 -8.626189 12.234136 3.1623497 -2.0308678 6.311006 2.9159033 1.4766767 -7.99615 8.3777685 13.463447 3.3786988 3.807593 -1.8112122 9.298928 10.555693 -1.1155894 -2.0331817 3.2510056 5.34806 11.466922 -4.3694396 -3.5659623 9.571861 -9.52558 0.6190179 6.6755795 1.487998 -12.226719 0.7830827 -1.6813122 1.1587446 9.979691 4.9629035 8.372289 -4.872443 -5.124957 0.09991818 -9.077565 -2.699522 3.5171692 -7.018042 15.512682 4.419339 -4.2097673 -1.4791358 2.0015044 0.46019742 7.0999436 -4.3756638 2.066821 -1.8220512 3.749011 2.3316276 1.6676111 1.8697603 -1.321831 0.4377173 -1.0848122 -2.7490528 6.085395 -4.638915 -1.7428714 -1.0799222 -0.14068931 -3.2132537 8.762986 0.20089243 0.026853293 0.039026245 -2.5919533 2.5915701 -1.2971959 -3.9988115 -0.10342793 -0.38315764 2.9242458 -4.1531763 3.9422958 6.8611665 1.753881 2.4523053 1.4546783 -3.7149115 4.0055385 5.6514006 2.4686165 2.4492593 -1.0199752 3.5993664 0.12034997 6.131264 1.1434693 3.6954513 0.011215955 -3.4846892 -0.20640346 -9.820342 -2.910404 1.3278825 -4.756184 -5.786767 -1.7302516 -3.3827193 3.5306714 -3.1169672 -1.6752806 3.586432 0.97050273 -0.38861054 -1.0959758 0.41620195 5.139871 0.5658386 -1.9912637 -2.2737298 0.035400257 -5.2142525 -4.4467936 -0.9916976 3.775911 -0.263327 2.1102235 -2.507965 -2.1609569 -2.2676125 4.401725 4.0264177 1.452911 0.52471924 0.31589812 4.840531 -0.35424834 -10.229606 -3.1696997 -1.1955346 -4.3489714 -3.0715475 -1.8580269 2.7306852 -1.422219 -2.1426375 1.555535 2.3461256 1.2697489 0.34561643 1.6888602 1.6941025 2.0724597 1.2276459 10.009748 1.4415798 3.533756 -2.447596 0.53593314 1.1923764 -0.2491703 -3.6017852 -2.0221362 1.5198349 4.6954846 -6.2188544 -2.1155841 -3.441158 4.001678 -2.1839314 2.487011 -0.5388843 8.632454 -3.3299613 1.2584538 -5.525473 -1.7775329 -0.5377465 0.525517 2.6277912	2'-O-methylinosine is inosine carrying a methyl substituent on the hydroxy group at position 2' on the ribose ring. It has a role as a metabolite. It derives from an inosine.
65084	-0.863021 2.9095566 -1.5533001 -2.5748296 0.49340996 -9.028141 -2.9237242 1.4678236 0.73510325 1.7235167 6.5942235 -6.977828 0.4285204 10.876404 7.89792 2.957866 6.884575 -0.35364273 -12.28066 5.433219 -3.5510914 -8.761126 0.041786164 -5.1390276 1.4057937 1.1303627 1.1692137 9.100043 -1.6923631 -0.5932441 0.7038968 -2.374423 4.8528247 5.484595 2.005167 2.0662673 0.70393854 2.2014751 -0.6492569 -3.855418 -3.941838 1.544037 0.43564886 -6.2030535 3.248223 -2.633977 7.4649305 -3.5778077 2.9688115 10.044559 4.9568114 -1.1461345 3.8665829 2.8315291 -0.5470669 4.4217186 -8.69238 -0.81620157 -2.232536 -1.661286 -2.6966522 -3.573834 -1.8078958 2.8892329 -0.19272143 -4.727086 2.4560556 3.0579746 -2.059512 3.1565056 4.5305996 -0.54746187 -0.30860955 0.8996229 -0.9070602 -6.0558777 -7.8944182 11.424267 8.618771 5.2993975 1.5268567 -4.746979 -1.219276 -0.3592619 1.9446411 -2.6099355 -0.5780908 -3.9432366 10.801916 -3.8539286 0.123878226 -6.333273 -1.4549733 -0.004004311 1.392951 2.607301 1.8664402 1.4999391 -5.252323 -1.002878 2.5923722 -8.991142 -9.496151 -1.8315868 7.473975 2.1426866 -2.8473961 -3.0226038 2.3405342 -2.8360848 -5.361702 -1.3901508 0.1468283 0.21985549 8.96547 -6.0984483 -0.068029836 -2.720531 3.269984 7.5569773 5.0056896 0.7474267 -6.0439725 -3.1695597 8.775868 -7.9296103 5.2322206 5.805458 -6.535192 3.0321174 0.7533879 1.5156035 -9.404924 -1.0598031 12.529961 6.7638273 -0.8278768 -3.1686158 5.281795 8.44798 -4.0424457 -2.1057916 -1.0501736 5.0692544 9.38475 -7.077236 -2.682963 0.94007224 -7.499053 1.9226378 7.868601 -1.5040878 -14.782251 3.025883 -3.3003569 3.660382 9.046802 1.4485867 -0.8537517 -7.9441137 -5.1124716 0.52426434 -1.1375791 -3.5580518 6.0867505 -3.1383944 12.707525 4.4112854 -2.8033795 -6.6669908 -1.6708076 3.3667603 7.0640006 -2.8718138 1.1259054 -0.2159399 3.48177 3.0302107 -3.232634 5.9877024 2.2382667 -2.2535386 -11.406199 -3.567826 4.2582135 -3.3155901 -3.160069 0.30688393 -0.33590242 3.273397 3.858673 0.581667 1.7366419 1.4837414 -7.580155 1.5160365 5.3138967 -3.1104295 -1.4848696 -1.2595557 4.1267886 -7.609045 4.313833 4.122741 -0.2315706 -1.6846722 -1.866278 -2.4071546 3.9489102 2.8318954 -0.36645094 4.9691358 -1.5291055 -3.5802433 2.8074222 1.2462362 -0.07141181 2.8252852 -0.6300031 -4.302656 3.2184901 -7.505465 -4.2451367 0.2764083 -5.456088 -4.1472254 3.5361161 -2.2275734 0.5248891 -4.635427 6.1845474 6.503273 3.8593752 -0.17114177 -4.4994173 0.16036245 -2.1693974 1.9068285 -0.64122117 -5.4577355 0.1902282 -6.027955 -5.671151 0.85859454 3.4935365 -0.9133552 0.6589345 -0.39745447 -0.67606425 0.6555679 2.2058697 8.00686 0.9801886 3.3223062 -2.3273847 -0.44284385 2.37988 -7.691464 -0.3628198 -2.9294004 -1.1475819 -5.5638576 -4.3130937 2.757898 -8.500251 0.050068513 1.2908942 0.8949102 1.9596565 5.181503 3.4144492 -2.9284923 -0.63055396 10.253513 8.210023 -1.5962136 4.5056806 4.54146 2.4974272 -0.2639929 -9.5738325 -5.6299233 -4.461964 5.10628 7.507491 -7.966254 0.844923 -1.3106375 8.9482 2.5820103 -0.067688376 -0.7132414 8.331658 -0.832777 1.1224284 -7.1793203 4.097401 -5.7670426 3.4867048 3.4400218	Gallocatechin is a catechin that is a flavan substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7 (the trans isomaer). It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a flavan-3,3',4',5,5',7-hexol.
164435	1.9740666 8.859294 -3.5971003 -7.003804 3.4018912 -4.37747 -11.812356 6.976175 -10.581522 7.4580207 8.994307 -10.018731 1.875116 2.8640766 1.9181969 -4.1717095 6.543103 1.7297835 -12.583995 5.9680643 -7.7978883 0.2383399 -7.593108 -14.212425 -1.8101403 3.0835326 2.041505 12.74049 -7.1094775 -9.179228 -0.39570916 -1.0787083 1.4453511 8.159838 3.2246451 3.125179 1.9730085 7.4382887 0.82466173 1.0691692 -8.323071 -0.8592161 3.2340052 -2.2560735 -7.2671213 -3.1410103 8.628614 -6.71269 -5.252292 3.9479482 10.502367 2.5585628 3.571733 2.802334 -1.3537945 -1.6217477 -1.7820207 -3.39498 -5.2515354 -3.0385175 2.8128626 -4.011279 0.560777 5.9177527 0.39827752 3.8631203 0.66452307 -1.2331426 -0.6645888 4.7848077 1.134753 3.1893656 -5.5909004 2.5714028 -4.746509 -0.8426475 -4.125461 8.490507 7.538103 10.961595 -5.131855 -8.541736 -2.3485808 7.6890855 0.98870486 -6.201304 1.7028584 -0.3225129 16.977997 -4.3578205 -1.8758839 -5.9605403 -2.6804075 3.9486363 -0.45985815 1.7812045 -0.6613223 -6.337138 -7.027306 5.287188 0.49032375 -1.8906312 -8.299275 -2.740972 3.337706 2.7293713 1.0801312 -5.4509177 -0.5209519 9.6744795 -7.024156 -2.7338388 -6.8889937 -0.52788156 10.747633 -5.3916545 2.902039 1.7792256 1.4658304 10.695027 2.3135784 -3.6372738 -7.918858 -0.54152083 8.870302 -10.715563 10.829368 10.2482605 2.686553 7.648529 10.799022 -1.6521151 -11.843839 9.576622 8.494384 0.14326745 -2.5813825 -4.555228 7.3267093 4.6972785 -2.2781417 -0.9088503 5.592303 7.4937263 12.690047 -10.7288065 -6.315369 11.092205 -10.776037 3.6957073 10.069182 -4.5638986 -5.4255233 2.411092 -4.2663894 0.8499788 6.3313794 4.9391646 6.259045 -7.4788833 -5.8721557 -3.8350825 -9.814255 -4.8937593 7.802165 -9.251722 16.292097 8.196775 -4.854645 -3.629614 -4.3596516 -1.9593045 7.7162414 -2.7719471 4.2957315 -4.545422 7.2664285 2.3214386 -13.656891 -6.414435 11.08469 -0.4376742 -5.4880357 -0.3006516 8.171686 4.5701303 -4.489659 1.933603 -0.6987389 4.8393965 13.428234 1.3883928 0.93573064 -2.05753 -9.906863 -0.50403696 2.9392002 1.3713559 3.6156673 -1.0290606 -0.24937703 -11.94396 3.225235 5.926675 1.0529456 0.024181068 2.2557917 -0.5434829 5.294176 6.6046405 -2.6425655 6.857021 4.196679 -1.2001382 9.362242 3.369359 -5.864624 1.4503336 0.87353873 0.91291094 7.1969976 -7.7625203 -9.716908 -4.766132 -12.016004 2.005163 3.3826904 -3.747345 -1.7679174 1.3348372 -3.9134312 7.254198 -2.1615932 -3.1140149 -1.7290783 5.2940817 -0.017444775 1.2748446 2.9553955 -1.5528785 4.4407744 -7.55121 -3.919658 -0.27030092 -3.8961208 -3.806755 7.804543 -1.7985536 -6.712762 7.371462 9.027441 7.0880303 11.047431 1.4777764 -7.943516 2.691678 6.853786 -10.342119 0.11909571 -11.275415 -1.2266243 -3.807514 -7.720246 1.3211375 -3.8583717 -3.6188674 -1.1500722 3.16805 6.4342823 3.934655 -2.110618 -0.1396451 3.3419418 10.061604 15.573691 -8.242871 -1.7393401 2.8991141 -1.6192288 -1.4742054 -10.229652 -11.522953 -8.78516 4.6478124 8.640364 -4.0239596 4.4308853 -2.7979083 5.2145066 -1.2055149 6.692633 0.29445142 9.470283 -1.3088139 4.1089787 -9.383228 3.3628514 2.4916427 2.1852493 6.9189243	Aminopotentidine is a benzamide obtained by formal condensation of the carboxy group of 4-aminobenzoic acid with the primary amino group of 1-(2-aminoethyl)-2-cyano-3-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}guanidine. It has a role as a H2-receptor antagonist. It is a member of guanidines, a member of benzamides, a substituted aniline, a nitrile, an aromatic ether and a member of piperidines.
26120008	2.7195358 3.2434704 2.8160324 -8.975607 2.021355 -5.3226004 -1.9912093 7.4555497 -5.8933163 4.116007 4.9670086 -9.556546 0.12119641 -4.7153974 -2.99544 -5.6752477 -3.0447426 6.4656544 -8.791394 -1.2489371 -7.0468307 -4.4441257 -1.1545918 -16.296553 -2.1716225 10.715744 1.0983312 9.239427 -6.4237785 -5.6931705 0.40184483 -6.5803847 -0.022623133 6.4729395 7.31605 6.1454506 -6.887405 17.668455 -3.2626607 9.743848 -3.7410102 -11.771494 0.18250783 -1.2638224 -11.450458 0.23149635 -3.6534798 3.9158654 -1.2089832 7.4937983 7.908979 4.1046805 7.0103397 6.8480816 5.490295 -8.802383 2.3204973 -2.2031083 1.2697071 -3.093614 -2.4399328 -11.9059725 0.41237777 13.121484 7.729521 -0.11386138 -1.5670953 -1.5463967 3.4093235 -3.3740993 -0.096072674 -2.4707954 -4.329424 6.83213 -3.357375 -0.519311 -0.034210905 6.1668043 0.56596196 0.72564244 -7.917611 -3.8453298 0.05303929 6.5747395 2.760199 0.2944131 3.6081765 4.6576247 12.306517 -6.1363854 2.4709976 8.847172 6.493834 -1.6822761 0.5489632 -2.1498353 1.4195898 -0.40848008 5.514925 9.683282 6.5369873 5.762787 -6.1049466 -0.9251777 -11.151162 6.5050797 2.7556684 2.3939342 5.6433635 10.127607 -5.3565683 8.363691 -8.703586 -1.6993923 2.5025296 -2.0330782 -0.35892683 3.2337418 6.3841953 11.780534 14.1310215 4.6648865 -9.796408 -0.80632156 3.241983 -15.886335 7.115865 11.394118 1.9034535 5.9055414 13.130596 -9.628729 -3.8914561 3.9602036 7.248731 -2.4316292 6.7253366 2.9622166 16.134138 -1.9363737 -8.777931 2.2366686 1.2288864 6.5443115 13.020225 -16.893402 -6.7027245 13.231806 -8.972454 2.18361 4.9940767 -0.33012727 -6.9645834 2.5593143 -7.0629544 5.289019 7.873545 11.862587 16.74356 0.5064688 -11.711834 2.6142745 -6.91245 -9.036549 8.87663 1.0930544 6.3121643 11.1758995 -4.849137 9.212643 4.533676 8.830645 -1.5342253 0.46742696 -2.6785216 -1.5314342 15.070247 5.5956664 -14.400513 -15.768557 2.089997 1.2595273 -5.457735 1.7656616 7.8561034 5.0508 -2.258228 1.1387867 6.215603 11.179301 3.9592924 14.913424 -4.605955 0.44131643 -2.869224 2.6708887 0.3894884 8.768843 6.41375 1.3158982 -9.820898 -1.5480646 4.7953386 5.528294 1.9904206 -10.841213 1.2335408 0.85564 -0.07452171 0.80232346 -5.1150093 -1.100682 5.8919325 -11.498345 0.8736591 -2.8568418 -10.175985 -1.9990128 10.109722 -4.337184 -3.8352196 6.214023 -6.424535 5.8109145 -21.228552 1.7033718 -4.850218 0.54295826 -8.123618 8.812496 -1.3792934 1.9575007 -7.6264553 -4.384549 0.2414987 0.44094884 13.595352 0.8056928 -4.058926 2.9644637 -0.4473758 -5.079798 2.9617207 -3.4101372 4.6116924 4.278054 3.6715896 -2.5922718 -4.80373 8.393395 7.7523317 -1.7061104 -1.8429092 3.0381758 1.420722 -3.445218 7.006786 -10.076671 -8.721075 -5.993471 1.2991214 -7.6415095 0.47101942 -4.7205586 6.12526 -0.37144536 0.8892215 -8.720471 9.07239 -3.888666 -7.708272 -3.6031435 3.2760413 4.093546 0.7833813 13.271666 -4.231655 -5.981937 7.0896444 -5.851321 -6.6532907 -2.2594721 -3.9973967 -5.346784 10.297576 3.5688453 1.889356 0.042825665 7.6169252 6.8045077 10.469221 3.2752964 6.1488905 0.8196822 3.93778 -8.69841 7.406506 -0.89158535 6.89953 6.6602635	Omega-hydroxytetracosanoate is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxytetracosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a very long-chain fatty acid anion. It derives from a tetracosanoate. It is a conjugate acid of an omega-hydroxytetracosanoic acid.
3564	0.0816599 3.870917 -2.5128598 -0.7216294 -0.78961897 -1.989081 -4.209507 0.42038965 -1.0772654 0.030632347 4.0324244 -4.2586055 1.5358962 10.572054 3.0427027 -0.5732909 4.1635513 1.0510539 -5.853392 4.622511 -2.8262026 -1.1289737 -0.14863878 -3.564743 -1.4962622 -0.7389131 -1.4050384 6.0912833 -1.3130138 -1.2149616 -0.06720078 0.30682307 3.8231034 4.4384027 1.9406555 3.1302948 0.7163181 1.8986349 0.35391623 -2.0018578 0.41682366 2.1935358 0.4766664 -4.502086 1.7398005 -2.4772203 5.26193 -3.3761077 1.7526119 1.7987674 3.0491667 -2.3706203 1.947844 3.2549076 -0.957217 0.3281992 -2.2064705 -3.423248 -4.019751 -0.29412317 -1.7051469 0.5701271 -2.3545585 2.624587 -0.73502266 -0.5713263 -1.7274173 2.1194391 -0.75918525 1.0979553 0.96016634 1.4388453 -1.2485706 -2.5497718 -0.19360326 -1.6057246 -3.6402147 6.5212684 6.75634 5.831114 1.2350823 -3.1419811 1.0597796 1.9161638 -0.7448844 -1.0064343 0.041674495 -2.811004 6.8294687 -3.6044323 -2.0705938 -2.763781 -0.28135973 -0.07969789 0.53235906 3.4320493 -0.61300546 -0.14895363 -2.4825797 0.3507189 -0.85744375 -6.7586594 -5.221887 -2.1335897 3.9176106 1.1631111 0.80140865 -4.5687213 -0.38581508 2.408392 -1.8886812 -2.0375392 -2.6682038 -2.053025 6.0187263 -3.9340568 2.4989262 -0.42351463 1.7426504 4.6322074 2.0640225 -0.3252179 -4.5470605 -1.3420383 7.0405626 -5.6481586 6.040482 2.0190449 -0.6280271 3.6303308 3.60318 0.10027196 -7.714044 1.111924 7.3030543 2.8582196 -0.2067628 -1.8412273 2.327724 6.765525 -2.9137373 -1.8164598 -1.456798 3.739277 4.1049733 -3.1425886 -1.8965589 1.5962634 -4.2472777 2.2253115 3.0014205 -0.71019197 -10.77848 0.8293908 -1.0513322 -1.5580984 4.1590157 0.12466337 0.36990124 -6.5791407 -1.3617617 0.71584594 -3.907624 -2.6277668 3.0641658 -3.7577243 4.9137187 3.349842 -1.0141841 -1.8222221 -1.9935602 -1.1197586 3.9014645 -2.1022859 2.097182 -1.9071647 0.33532864 1.1209292 -0.5951342 2.3895001 4.328996 -0.14925936 -2.6793141 -1.6755426 4.013837 -3.1906323 -5.014624 2.919584 -0.5322138 0.1378745 5.6193085 -0.32259348 0.4747506 -2.2397938 -3.8401625 -0.9929194 2.4996684 -3.4175944 -0.99221474 -1.2350956 3.3760614 -4.970893 2.5439904 1.4531306 0.26364517 3.1794527 -0.4292842 -1.1368911 3.8141015 2.520063 -1.4054888 6.0569572 2.0189135 0.9400197 5.905778 1.1796252 0.48491347 1.898872 -2.3214679 -0.3026302 2.87294 -7.7603097 -3.9291842 -2.442695 -4.987185 -1.649975 5.657221 -4.6148233 1.8446776 -3.841809 0.48048696 4.523419 2.7781496 -2.9064343 -0.6427047 1.0662559 -0.7356662 0.83783805 1.7803845 -0.6690324 1.6727625 -5.242264 -3.4910605 -0.07578693 -2.0173347 -2.320851 4.1911983 1.8479471 -1.3967055 1.1606544 1.0669836 2.7858226 4.2427344 -0.16945723 -3.0638213 0.18444243 2.9185407 -4.288766 1.6665453 -4.7710342 -1.8295097 -1.7689996 -5.694523 3.199567 -7.809587 0.07170248 -1.910223 -0.08691314 0.8579829 2.9848752 1.5089158 -1.0000489 0.83043635 6.5470147 6.356963 -4.8168797 3.1454597 3.3099904 -0.06682223 -2.649623 -6.905704 -5.7010126 -4.850779 4.691729 2.4003701 -4.2023244 1.261832 0.10722017 4.2249517 -1.1178505 0.56399167 0.85598177 6.397098 -2.6890352 1.3076028 -2.9135256 0.5713568 0.26816675 0.5817405 3.1121442	Harmaline is a harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7 and has been reduced across the 3,4 bond. It has a role as a oneirogen. It derives from a hydride of a harman.
54746231	-1.6005571 2.2857504 -2.3034377 -2.9230895 -2.2394452 -4.5614004 -3.4291193 2.5782773 -1.3561349 2.9525592 3.839355 -4.6793633 1.4360192 4.2445354 3.326681 -2.0388198 2.3069792 -0.8568195 -6.746648 0.2341195 -1.5655296 -3.969083 -0.79348177 -5.7076826 -0.28331268 -1.601778 0.44030482 6.090541 -2.2226753 -3.1787043 -1.0554986 -1.2654212 2.7279792 1.4797009 1.504991 4.244967 0.8142264 1.8548465 0.93152577 0.57589954 0.24842228 1.172123 0.038298033 -4.834253 -1.0142038 -0.050356034 3.610908 -1.0706718 -1.0778708 3.3955338 4.8180256 -1.6065993 2.9358215 4.7802386 1.6612514 -0.84995985 -3.549737 -3.9000506 -1.953705 -1.5369871 0.8180064 -1.967126 -0.617395 1.4857999 -2.9049861 2.344552 1.8209933 0.032462224 0.46360457 2.009463 2.893028 1.2429897 -3.2880688 -0.28750616 -2.0606952 -1.3072577 -4.664853 2.5642319 4.705759 1.7023561 -0.4205628 -2.8120155 -0.90436256 0.3600003 0.9612602 -1.029406 -0.57236165 -0.8352863 3.3401506 -0.44781607 -1.176922 -1.5056598 1.7465957 0.39237133 0.5658881 0.49012473 2.5914326 -1.0295438 -3.1423724 -0.9778277 -0.056790054 -3.4352689 -4.955772 -2.4181323 1.1083367 0.35740697 -0.20647699 -1.7664449 1.7912639 0.60012245 -0.74777615 -0.9105127 -3.6989524 -2.087283 2.4362695 -2.6679296 1.743822 1.77691 2.1216593 5.6934643 2.4162598 -0.5340869 0.9063015 -0.3694416 3.1665478 -4.3654737 3.6613123 4.4981136 -0.72187537 2.107901 3.3396335 1.4304404 -6.907034 2.303478 5.4306602 2.5896978 -1.4830189 -1.5830668 6.953839 5.6397095 -3.0476136 -1.0058057 -2.3844852 3.2448344 5.440328 -8.896541 -1.5260931 0.8805751 -5.3012624 1.6169764 2.103866 -2.3062217 -8.925939 2.2513978 1.2936571 -0.22555715 4.3499737 2.3636675 3.3354046 -4.119086 -4.2112284 -0.053565115 -0.60168606 -3.210696 3.980421 -2.744342 4.046752 3.624202 -4.015924 -0.9794986 1.2397046 2.5164962 3.3486848 0.038651206 -0.5856826 -1.4751015 5.3915534 4.0873017 -2.098729 -1.1123168 3.4229224 -1.3512847 -5.829743 -1.6720144 2.4723387 -0.107884705 -4.922407 1.5273026 -0.19617492 0.41498935 3.2330482 1.5428876 1.4413743 0.32150877 -2.8446596 -0.6367315 3.983421 -0.8491905 -0.19162199 0.0567374 -0.63703495 -4.021565 0.83944434 3.2057674 -0.89910465 0.25664702 2.442511 -2.9310267 3.6698318 1.8005506 -2.630475 4.2298927 0.94108033 -2.301362 4.230399 0.05272007 -0.3340277 0.93564355 2.6102424 -1.6748843 0.87812114 -0.26755443 -5.6369276 1.1397935 -5.041304 2.0163198 2.074539 0.04402174 0.8589639 -1.6878433 1.2615067 4.846951 -0.31436938 -2.5257373 -0.20719293 -0.27741417 -1.548123 -1.3053323 -0.5760729 -2.0009696 0.5128053 -1.3578084 -1.9704207 -0.33488175 -0.82961726 -1.5854979 2.7070942 1.3352771 -2.6860294 2.140279 1.8347403 2.6033902 1.6940117 0.14296424 -2.186315 -1.5364128 2.5941038 -2.8222613 0.73744214 -4.0691614 -0.89452004 -4.7206755 -3.31322 1.5484614 -4.4506044 1.4780622 0.6374572 2.1371202 0.82637733 0.7343152 0.22216503 -0.8621546 2.0158172 7.2533383 4.4717655 -0.8679316 1.5390491 3.2559798 0.66065365 0.0490444 -6.4411783 0.026482895 -2.8735507 2.4235303 3.0049076 -3.387873 1.674042 0.15533431 4.3002086 1.7484969 3.818453 1.478481 3.9624703 -1.1869471 0.677259 -3.5751376 1.4835073 0.8806628 2.4441516 3.5838757	4-hydroxy-3-polyprenylbenzoate is a member of the class of benzoates obtained by deprotonation of the carboxy group of any 4-hydroxy-3-polyprenylbenzoic acid; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-polyprenylbenzoic acid.
23368901	-1.9972539 2.3057184 -1.1539265 0.3938533 0.6960237 -2.66227 -1.4488671 1.7682323 1.0967613 -0.1277822 1.0174972 -1.4711827 1.4668067 3.4203591 1.7632414 0.1466306 0.31057155 1.3817908 -4.766131 2.083635 -1.9767116 -1.1469784 -0.6921754 -1.4355404 -0.93365175 -0.9792157 -0.7737846 2.207764 -0.94764256 -1.8306738 -0.63319665 -0.39001048 1.7502278 1.0873406 1.547285 1.279227 1.3542519 1.0236925 0.511108 -0.6888523 -0.1661419 0.4346361 -0.20589079 -1.1217477 -1.7464813 -1.0675557 2.2694888 -0.063352875 0.48438045 1.2561113 2.1474042 -0.056512926 1.4367228 1.3077327 -0.4558768 -1.289948 -1.2165035 -2.5646648 -1.4322109 -0.80646163 -1.9853624 0.06976304 0.49204156 0.3258632 -1.4799984 0.3663097 -0.66442376 0.65060484 0.22857858 0.5698187 -0.1368157 1.2740058 -0.80139196 -0.64275897 -0.9672192 0.015687674 -2.7865539 1.4727391 1.3438941 3.2117286 0.9500592 -0.65543294 1.489129 1.6338371 -1.2931439 0.14583257 1.7849033 -0.66642773 1.8637068 -1.8668755 -1.2553144 -1.3121659 -0.09860172 0.19801252 -0.20230144 0.3764645 -0.008256301 -0.025756717 -2.5765424 -1.0275348 -1.2936833 -0.6635269 -2.167095 -1.1091565 2.5423172 -0.95804185 1.2697151 -1.4051039 -0.66053736 1.5613729 -0.5625518 -2.5011415 -0.9753057 -0.88037986 2.4027455 -1.0142056 2.107756 0.14170237 1.9299481 2.4071646 1.3635045 -0.7286036 -3.7520154 -0.850923 2.7780895 -1.9935336 3.4849224 1.5934855 1.0966909 2.190358 2.4733965 -0.37730268 -3.3723009 0.86206126 4.395768 1.5251106 0.5670828 -2.3652103 2.6996422 4.5276623 -0.46691415 -0.41797465 0.33660936 2.9814289 4.0541496 -2.1677165 -0.91026205 1.4413065 -3.0962648 0.47700104 2.8175926 0.46024102 -5.7216616 -0.29627162 -0.7223191 -0.15609455 2.6938803 -0.0736674 0.8060336 -2.9805133 0.4158577 1.3249893 -2.3842013 -1.0425234 1.4647895 -4.0117984 3.9137118 0.9188284 -0.68665695 -0.99878323 -1.2457299 -1.0223211 2.9618173 -1.8854109 1.4439511 -1.1406281 0.41937312 -0.057428658 0.5420662 0.6067233 1.9703814 -1.2597606 -1.164002 -1.0413213 2.850822 -1.7560848 -2.4483993 1.834503 -0.7295164 -0.51794654 4.9660354 0.6930133 0.2974016 -0.51331717 -1.9034392 0.47112665 1.1306239 -1.4043417 -0.5019528 -1.4774724 1.1108241 -3.5432441 2.049328 0.99126464 -0.51752675 1.7288983 0.7262338 -1.245681 2.550037 2.1803095 0.5817798 2.656368 1.1748742 1.3383963 2.6614327 0.8894171 -0.8158077 2.1085613 -0.80261344 -0.62910724 0.71920913 -4.173651 -1.5474447 -0.6586541 -3.2254732 -0.8564761 1.0644791 -2.032769 0.73840356 -2.696735 -0.7791879 2.584892 1.0923944 -0.1796749 -0.7841927 -0.2588763 -0.22210369 0.48785132 0.82204473 -0.49412164 1.1207935 -3.1657176 -2.6754887 -0.30313408 0.9514065 -0.9525443 1.3231502 0.45505935 -0.71369445 0.41283563 1.9850003 1.7676222 0.9535012 0.4744696 -2.1394858 1.0982081 0.8049024 -4.1034718 0.25889307 -0.96620214 -0.9123792 -0.8237287 -2.7105865 1.0377425 -2.5916443 -0.9168891 -0.05984065 0.18215147 0.21987554 0.64317536 0.9083759 0.1288199 -0.12294874 3.7109048 3.3156219 -1.6424611 2.5951207 0.79059523 -0.36952245 -1.286251 -0.93544227 -2.4469435 -1.8898541 1.9185307 2.2822022 -3.214179 -0.017156668 -0.01913011 1.3619376 -0.5632126 1.074705 -0.08739361 2.244593 -1.6002206 0.34150466 -0.9464839 0.5681449 -0.5828508 0.34885517 0.48372132	Pyrazine-2,5-diol is a pyrazine substituted by a hydroxy group at positions 2 and 5. It is a member of pyrazines and a diol.
46906102	-1.2484338 19.304558 5.390957 -6.1293983 -10.041919 -32.925865 1.8138773 -1.2632625 16.766472 7.0615315 2.885658 -7.190846 -13.261836 6.5301228 3.5377724 2.020326 13.520611 -8.378884 -38.308796 21.992859 -9.820291 -32.24687 -21.30219 -10.269713 -11.680471 6.9760227 9.273995 15.075928 1.9467931 -12.342064 6.876169 -11.609093 1.2899889 17.589733 25.74664 3.8785174 -7.5955462 19.501759 -1.1042216 1.0627027 -20.578264 13.640945 7.703493 -2.4801395 -8.167944 -1.5620425 -2.8071866 12.376295 -11.662673 28.999054 15.988424 -4.230348 13.723434 5.969037 16.523739 7.2610116 -2.789303 23.776018 -3.72543 -4.3863683 13.88053 -15.125422 4.336563 22.63258 -12.739443 -4.5156126 14.618687 5.5432644 2.5618756 -10.910535 0.7451584 7.2280064 -20.707352 3.0803916 2.0880177 -6.152115 -21.246523 19.884632 2.9902096 9.887519 -17.825964 -15.715216 -6.1267185 7.285759 11.498761 -11.050817 12.810774 6.2335677 17.856136 -2.3291378 0.7640977 -2.9085317 -2.1929832 8.384699 -3.0761518 5.56931 14.661114 0.3162688 -7.137261 -8.249013 18.109928 -5.0572667 -23.13297 -5.999453 12.367957 5.0971637 -7.787678 3.9237278 0.60157174 12.386742 -12.109219 5.250774 4.1112037 -1.8568506 27.643297 -14.846448 -9.404634 10.485455 18.144796 12.07789 8.704992 6.557008 -22.587729 -8.152973 14.455259 -27.120028 21.534882 21.806643 -19.399792 13.927809 -0.7470031 12.231782 -30.116407 23.628738 39.03181 1.2828188 4.977021 -2.651619 36.074802 20.884315 -9.818059 -2.1375265 4.6416025 10.91456 32.811813 -23.60537 -13.525342 26.530014 -14.642881 1.8861344 5.0716143 11.7609825 -20.962297 6.0364847 7.531994 11.769422 33.64334 20.727371 28.768715 -9.316839 -28.242197 -3.928252 -15.711184 -2.185108 2.546253 -6.934379 45.153713 8.631632 -20.733353 1.0606725 11.561754 15.104582 17.316343 -6.9829984 -7.182332 4.842112 32.95232 27.03913 -8.513268 -1.7272165 -14.542375 -3.5110588 -21.139679 7.6129827 6.481396 1.4912086 1.5471666 -7.1372066 11.002373 1.4338703 17.60633 12.897963 7.7612615 5.1484046 3.494164 13.371645 14.191024 4.595835 7.9579854 0.4021959 -2.3086863 4.2029023 10.861142 20.949848 10.357091 -2.5209532 4.8562865 -5.306714 3.475323 12.685162 10.609551 -1.6602464 -12.669607 -4.232671 -0.43032518 10.266193 -6.805494 -3.264868 13.744858 -4.143504 0.8888196 2.559373 -6.756893 22.076519 -17.561876 -14.112211 -14.432877 13.602381 0.5504819 11.830532 4.007099 7.15762 2.486043 -1.1373351 2.0865602 -2.1432867 15.264502 3.8793766 -25.648542 -19.357702 -0.98578614 -1.4980173 -5.731175 -1.2900116 15.620895 -3.3187983 -1.8200195 -7.592143 -8.264706 -2.6450503 12.78749 6.965143 -9.613517 11.384301 9.118724 11.767051 4.9185114 -22.181347 -6.7833796 5.847798 -13.28038 -11.384192 5.4850335 0.39345887 4.0742 -7.219982 13.578544 4.9500203 16.99641 -9.38729 2.597114 6.105272 -4.0604796 4.5158777 25.79418 24.59907 -4.379586 -9.528836 6.341701 8.46697 -2.4696598 -0.20649213 4.133124 2.0463653 15.136406 -13.739651 -13.741784 -3.155676 18.707617 2.3574162 14.407836 -20.255972 36.685184 -6.1302476 0.36295402 -32.260326 -4.712104 -10.978581 18.063446 13.016145	Alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc is a tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated beta-glucosamine residue (at the reducing end). It is a partial structure of chlamydial lipopolysaccharide (LPS). It is an alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-D-GlcNAc and a glucosamine oligosaccharide.
90657839	-1.4117173 4.253304 -3.8092318 -0.5338195 -1.7760392 -1.5691293 -4.835028 0.018496964 0.22589111 -0.2564805 2.7596247 -3.0953922 0.7249781 4.7656703 0.9830489 -0.022953227 1.2921796 0.95599604 -6.7089396 2.1568396 -2.197472 -3.125781 -0.56192553 -0.721889 -1.4758376 -0.20711768 -1.6454132 3.3430195 0.43232596 -2.9849072 -2.1224465 -2.0739982 3.103939 4.309077 1.15758 4.2677717 0.61200523 0.3764663 1.269502 -0.18788904 -0.62828106 -1.6679629 1.5487822 -3.2604458 -1.5279065 -1.5778183 1.9582863 -3.0555727 -1.3093235 0.5234633 2.873071 -0.09904748 3.026218 2.3258955 0.6988773 2.2147312 -1.7913647 -2.8414378 -2.3046088 -0.5428015 0.24120523 0.87632525 -1.2406888 1.2929852 -1.3796053 0.8744145 1.8600901 4.46326 -1.4816861 1.4855314 1.4477211 2.2825859 -0.6697818 -1.2582604 -0.048461225 -1.0718795 0.05771645 3.3846877 4.4900856 4.2270074 0.97683585 -2.5740035 2.1039371 1.2974155 -0.4393873 -0.802282 0.62884825 0.25448364 4.281472 -2.2261941 -0.8134463 -1.2141471 1.1684932 -0.023949742 -1.8155011 3.3413281 -0.09743607 0.61620826 -2.555059 -0.76759624 0.21333918 -2.4165232 -4.5862036 -1.9055816 2.4214299 -0.52504724 1.1335499 -0.48192677 -0.82931054 1.6113746 -1.8276502 -2.6204505 -1.8314584 -2.6732922 1.0512103 0.61116326 0.44676915 -0.53102523 0.504888 1.3204846 1.1493213 -3.3255634 -3.857336 -1.7045906 1.4180249 -1.5278125 3.2079422 0.9412527 0.107729025 1.0785755 2.5344245 -1.1011858 -3.12108 0.6557127 5.144707 1.7256699 1.9116926 0.3785135 2.2905972 3.2495694 0.89945686 -0.22666304 -1.462333 0.93573624 1.9528315 -2.500017 -2.6814792 1.8461384 -1.6605477 -1.6634119 2.2569127 -0.8295834 -6.1345015 -0.37157717 0.008277774 -0.94415283 4.365312 -0.33611223 -2.5781133 -2.294004 1.3487915 1.7164092 -3.0141644 -0.6603355 1.3681836 -3.4606183 4.919567 1.4003632 -2.51924 -1.4445497 -1.8074336 -1.0010073 3.2409205 -2.2873363 1.7627347 -2.31232 1.1788845 -1.8604892 0.18312168 2.3594623 0.85490525 0.22840896 -3.2079103 -2.5576293 1.2420727 -0.45559013 -4.7864337 4.2336326 0.20004964 -0.81680137 4.3523207 2.0986803 0.70282596 -1.148249 -1.7359213 -0.1777783 2.7996109 -2.7781017 -0.58361053 -1.5537863 0.37384558 -4.6137652 0.995938 1.4677438 -0.10258493 2.117913 -0.09218832 -3.105682 2.6838472 0.20428774 -1.1646848 5.7588234 4.1834946 1.2757306 3.3610773 -0.80330276 -1.6638292 0.34417507 -1.9914356 0.8243517 2.3159795 -6.020171 -0.95562816 0.6527835 -2.455611 -1.6538026 3.7670472 -5.1658187 1.3318577 -4.1182156 1.9793216 2.992523 3.1628888 -1.9142823 1.2426873 0.9323243 1.4654058 -0.3116066 0.16168053 0.48502117 -1.3486613 -3.7580338 -2.514954 1.9255594 -2.109707 -2.7021341 3.5275226 0.8871282 -2.4336386 -1.9193438 2.4687185 1.238884 0.4541954 -0.55402184 -1.4636163 -1.5550321 2.717361 0.3438358 1.1769582 -2.4173048 0.052955538 -1.259881 -2.1202958 3.4689426 -2.878395 -0.832626 0.45156664 0.123409174 -0.23193961 1.53319 1.1351883 -0.2550397 0.27971697 3.837664 3.4534068 -2.3936844 2.1302953 3.1987324 -0.3718667 -2.2589388 -4.153917 -2.634495 -0.66158587 2.4103787 1.6512374 -0.07410422 -0.45557255 0.7793383 0.7258296 -1.3824986 -0.18464094 2.4196637 1.8157263 -2.0016851 2.366958 0.14402041 3.27946 1.6417947 -1.3007616 1.0234858	3,6-dichloropyridine-2,5-dione is a pyridone that is pyridine-2,5-dione which is substituted at positions 3 and 6 by chloro groups. It is a metabolite of the agrochemical, chlorpyrifos. It is a chloropyridine and a pyridone.
10440404	8.074467 13.118987 -1.7769922 -3.6809118 -7.3384967 -19.567389 -5.848797 0.3446952 12.456727 14.986479 10.293447 -9.0860195 -11.263104 24.951883 7.3460374 3.669428 21.759066 -6.9605346 -35.103184 18.494118 -12.473293 -26.762337 -21.84717 0.1531052 -20.648857 2.1407666 -1.0935705 26.440954 3.2096426 -11.250774 6.100707 -0.40919697 -1.3051827 14.361315 30.368605 -1.1928616 -6.0709476 15.851952 -9.308812 -4.1906652 -19.097116 8.863721 14.316325 -1.0489584 0.02495834 -4.2458596 3.953148 -0.9219574 -3.1455832 21.186415 12.992199 -14.811599 15.332728 -3.4499407 14.924735 10.530555 -7.9833403 16.796947 -9.91598 0.774596 12.377267 -10.782087 -6.0452423 24.74378 -8.831492 -6.0917068 7.4484406 11.794646 5.12238 -13.044116 -8.996243 3.6481063 -17.282242 6.44188 6.9292555 -10.599367 -19.64038 24.906685 7.5118294 11.049297 -16.7819 -7.088914 -0.09967044 12.931984 5.3142195 -14.247109 13.018387 -7.7074776 23.563498 -10.229766 2.4890988 0.5756384 -5.256615 2.4745367 -10.825926 5.5573187 4.152179 1.2566738 -0.4780368 -10.566836 9.91503 -16.136415 -21.469774 -1.5272692 20.172009 11.865267 -10.774144 -15.137826 -8.855282 16.551466 -19.461672 7.3487077 12.290176 -1.0704601 23.564533 -14.868075 -4.539063 2.4171228 16.693073 11.31504 9.66927 7.1557484 -15.574698 -6.50622 16.882427 -34.084114 26.554573 9.1897335 -18.18436 13.981204 2.619411 4.7031655 -26.548286 18.796215 28.203997 8.751108 13.956948 0.21312338 16.544865 23.063072 -10.2213125 0.5827483 -0.16355932 6.1708064 14.564403 -5.67587 -14.516232 21.623192 -16.703588 0.14900611 2.9098272 5.037178 -16.279678 2.5726209 3.6545908 2.178656 24.067987 11.627554 19.290503 -9.049186 -23.945745 2.1743596 -16.886972 -1.1539472 -11.120269 -4.5133715 34.81375 12.534115 -20.372297 -8.25663 8.136532 14.362767 6.6666484 -0.78165364 -7.2067246 -2.8289323 8.671417 17.927622 -2.5395582 6.469638 -13.715196 8.94188 -18.083122 -0.28165978 4.4491944 -5.27294 -2.4824297 -6.420384 5.824936 -0.15509221 12.14898 11.785113 6.953837 -1.3190303 6.470198 7.5407577 8.423874 -1.4257245 3.4343815 10.35611 6.6687202 1.1002557 10.977514 21.10565 15.034143 8.785013 2.159148 -1.6767352 1.3477342 15.024852 4.3007684 -4.432361 -14.097236 -12.18901 -2.9597182 9.572335 5.592729 -5.879411 -4.550968 -2.9183478 3.6522079 -10.917208 -2.1434515 6.4421215 -1.9449911 -18.831566 -12.691475 1.917662 7.337433 6.0995913 1.7718663 0.05048509 12.268893 0.6541068 -0.5891497 6.8032904 10.597277 -0.71513575 -13.009856 -17.447634 -11.588957 -4.8684015 -7.7231894 3.9743204 1.1073513 -1.6179193 1.2009485 1.3789759 -6.0440774 -13.279617 7.123888 3.444846 -6.277381 8.17922 5.316892 14.574535 6.4758286 -17.490524 -1.7809839 6.8346443 -16.716747 -1.871388 -6.405409 -1.5820583 -5.648092 -9.056102 6.1716266 -0.22558087 15.01567 0.64220285 1.4851325 -3.372306 -3.1240258 4.255435 23.510088 4.60747 -1.4401174 -6.9550295 1.0606923 -3.3695362 -13.0618105 -12.027575 0.78283894 8.012032 4.6206627 -20.273857 -20.116112 -7.4675374 20.655169 6.0125103 0.7867303 -10.799424 30.920702 0.77430844 -2.5713696 -25.425367 -0.24647547 -7.6175785 5.1820993 11.3129225	Gitaloxin is a cardenolide glycoside that is gitoxin in which the 16beta-hydroxy group has been formylated. It has a role as a metabolite. It derives from a gitoxin.
6441519	3.185739 6.626816 2.1253684 -2.770743 -11.003127 -13.72347 -3.041216 0.24737465 10.375463 13.343036 10.01664 -7.8768535 -4.616848 19.47124 7.4221945 -2.2460024 24.31662 -6.3420954 -27.792324 9.784317 -6.112296 -24.645885 -9.028388 -5.6065273 -14.159762 0.736164 3.3203332 21.521221 -2.8196173 -10.977387 1.1629343 -0.4496397 2.1989686 15.102343 19.070332 5.101495 0.2805161 10.102244 -7.2421412 2.8344202 -9.590707 6.675492 13.700574 -8.045568 -4.9146466 -1.2460603 3.6543336 0.8169045 -2.7587438 13.878303 12.717074 -6.896308 13.151719 2.1256247 8.6973715 14.485475 -3.3116107 9.711468 -2.3532603 -4.7687025 12.128334 -10.98731 -3.0869403 17.860374 -6.9471817 -6.7490344 8.703275 9.867257 1.0085608 -8.151555 -4.0081496 5.8550653 -16.197172 3.3313606 5.682872 -5.992614 -10.726917 15.972269 7.398853 8.871778 -5.4111605 -4.0591817 -0.6786947 10.819823 5.471045 -5.480792 6.1826243 -3.0649705 14.7005 -5.94124 0.9660549 -2.8631701 -0.8937706 4.039001 -1.6432167 6.1730356 7.9310293 10.079496 -6.702206 -3.6596503 5.818812 -10.255614 -10.522797 0.77084357 10.173553 7.4334583 -7.957485 -4.474433 1.9713454 12.132186 -15.253233 4.1666336 -1.6546944 -8.712449 12.496099 -7.3613334 -3.8686688 0.41294044 10.64667 13.615867 9.375519 2.3356013 -8.058662 -5.2274528 11.410999 -24.018435 16.692507 8.29233 -10.185435 15.9773655 2.829492 -0.3320967 -16.820105 8.170473 22.13661 8.115572 5.437954 2.4974957 18.825882 17.643694 -13.22959 -1.8900499 1.8119442 7.2494364 19.350258 -17.626682 -14.8886795 12.862589 -12.826541 -0.18704683 2.2026114 -5.566732 -19.115152 8.080201 2.779039 1.8350353 10.422759 10.667448 17.488241 -8.64934 -10.426633 6.5285873 -9.814143 -5.230683 -7.018296 2.0879865 25.09294 11.016041 -14.790601 -7.8066134 8.336245 17.116753 4.8479314 -0.84743077 -2.1122267 -5.024291 10.47913 15.108438 -3.7768614 4.9427304 -4.3366647 0.124420635 -14.597337 -1.0345315 4.870158 -4.179855 -10.3549 2.6180265 1.6550322 -0.004947424 11.266667 7.1904807 6.072559 -2.902955 9.46656 8.802364 10.63177 -4.374787 2.206543 4.810852 2.1736102 -2.6474278 7.522762 14.837756 1.2141099 3.7008202 4.5031433 -4.9696307 7.556137 8.014822 5.988984 4.2138357 -9.711678 -7.1704965 2.1248984 5.582155 -2.770169 1.6966894 5.450103 -0.28647476 4.160744 -7.0708838 -5.6378045 5.1523914 -7.354226 -15.002105 -4.7464476 5.2818627 6.860832 4.33057 3.6400814 8.659622 6.176625 -5.158435 -1.2567214 1.3757666 9.534995 -2.766194 -10.160278 -16.785147 -6.25058 1.5720482 -5.5270057 -0.15385847 0.8933673 0.9608579 -0.049640015 2.260191 -6.4424314 -6.7167945 4.3307023 9.490328 -5.986675 3.331821 1.1248431 9.477145 5.8207183 -10.158185 -0.46514297 1.961832 -10.870031 -1.3596857 -6.742026 -0.8287082 -4.3231363 -6.7323437 10.847844 1.6440313 8.256563 -4.6041183 4.7698855 -2.4531903 -2.3453848 14.238024 13.257646 5.4134693 -3.1758492 5.8822765 1.9435006 -2.7622786 -16.598732 -3.1503005 -5.1739583 2.1357617 6.431546 -9.743291 -13.566232 -0.9264723 17.688026 9.070892 9.7899275 -3.370748 27.263124 2.0484424 -4.4057074 -21.777712 3.170899 0.32105726 7.576137 9.625874	Cucurbitacin I 2-O-beta-D-glucopyranoside is a triterpenoid saponin that is cucurbitacin I attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has been isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide derivative, a triterpenoid saponin and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin I.
21123570	8.015104 5.8276258 0.37554124 -5.934264 -6.8440228 -10.03663 -8.622377 -0.49620372 6.3069096 6.975009 8.847801 -3.6203775 -1.9865749 8.61918 1.3240237 -0.6062618 12.362489 -2.2153664 -15.392068 6.034745 -3.4144402 -13.547916 -12.226782 -1.7810483 -11.898567 -3.2672987 0.04704094 18.697496 0.047311664 -7.8288927 5.899415 -1.2007594 -3.310305 7.4162507 16.197525 -3.826486 -1.4154335 9.061179 -1.4930172 -3.7193003 -7.4757004 8.470324 11.102783 -4.853616 -2.7424474 -7.924484 1.2311026 0.53506696 -0.62679255 9.147626 11.156089 -7.8578715 6.422235 0.09390165 7.2962804 6.1134233 -3.723848 6.6850843 -4.2376943 -0.3235665 6.531468 -8.970534 -2.4619713 19.64052 -6.4107623 0.42977569 7.2960944 2.8864133 7.7498713 -3.8896995 -7.2792525 4.414258 -11.614124 1.9341333 1.5218937 -2.792574 -12.328619 15.5321045 2.9379013 8.771007 -10.781697 -0.563231 -0.55120206 10.909684 1.9007363 -10.574791 5.51811 -4.0591426 18.288584 -6.6702785 1.6032553 -0.6195135 -4.642765 3.5672739 -7.5208144 2.9280412 3.679135 2.2909338 -1.9255528 -5.2476416 4.6342926 -9.84123 -9.767956 -1.1204238 7.361838 5.9504776 -5.934373 -14.100276 -6.2591043 12.315513 -6.209882 1.6283404 2.3736863 -0.43347842 12.993205 -7.4551153 -2.160452 3.4417741 10.097938 8.264632 1.9102539 3.5062084 -3.4912698 -1.8943322 8.553627 -20.514156 18.046242 8.190925 -3.167274 10.246525 3.708963 3.6857631 -15.170928 12.177448 15.351366 4.458258 4.4401474 4.7207723 13.246631 11.603983 -3.1649444 -0.6585836 -2.379058 3.1013312 6.0070753 -11.758353 -7.0785966 10.455847 -8.780805 -2.534915 -3.503727 2.4921005 -8.155476 3.6579318 5.462428 -0.4113559 8.003604 8.470462 13.695038 -6.670633 -15.473886 0.70539176 -5.4428396 -8.061747 -10.09558 -3.1469374 20.163713 10.3870945 -14.663971 -1.3206153 4.483522 11.564335 0.8243333 5.486933 -7.6044607 -4.615816 3.5368114 12.381691 -5.3568726 -2.03512 -3.6022127 4.8682547 -11.769875 1.7656094 2.2150493 0.80623436 -4.8435555 0.9833908 2.5946622 3.3300827 8.942743 7.4752364 3.1752894 -2.9572136 7.171611 -1.7736441 8.816484 1.0278932 3.110987 7.6937103 -0.21388176 2.6941519 3.0177276 13.744245 4.157943 3.1383028 8.085253 2.5267353 3.1964598 8.773613 1.2591714 -7.849267 -6.6470604 -9.582916 -1.018872 7.8094397 1.221823 -5.056595 1.8768314 4.5815463 3.5279999 -4.2000623 -6.3497868 2.7407334 -3.2356203 -6.4165516 -7.4628124 4.225829 1.4531972 8.447867 3.4816875 1.9160057 2.3496985 -1.1963599 2.5253637 6.1085277 5.6825385 1.6597699 -8.248203 -8.344516 -4.397748 1.5539359 -6.135832 2.272396 -2.2196143 -3.8980284 -0.49204558 2.1773798 -7.8175383 -9.223801 4.0480967 0.79753995 -2.5553532 0.82741344 0.6964436 8.564734 1.944095 -7.7216196 0.3385502 3.607377 -6.8327055 0.06925756 -2.583851 -1.555707 -3.1524222 -3.9917095 -2.8775249 -0.30263755 7.120012 -1.3935208 -1.0152006 -6.1998215 0.24579926 7.1395264 12.912764 -0.11116541 -1.7252982 -3.3293133 -4.3286223 -1.6717563 -11.033121 -4.6297035 -1.595419 5.431253 1.2390093 -7.988229 -9.259562 -6.7981 9.368395 4.0388985 8.357773 -2.3053813 19.152666 -0.5396486 -3.0093517 -20.123547 -0.2325266 -4.556832 1.5500793 9.1800785	Ivain II is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
42608063	-0.8860935 5.0759645 -3.6737328 -0.42142165 -1.4544157 -8.262932 -7.411355 -0.05432427 -0.9614594 3.7686987 8.843995 -8.529676 -0.2668047 14.869973 6.972303 -2.2170374 7.411525 1.0151922 -12.768492 5.435643 -2.9003127 -7.5544634 -1.1946858 -2.9391978 -1.5341359 0.78334206 -1.7251176 12.663292 -0.78344226 -4.202512 2.4465594 -2.4586473 4.7628694 6.1868024 2.8500028 3.1457305 0.9502273 2.8580194 -0.7356545 -5.313618 -0.5636473 5.620757 3.1409888 -10.088006 2.490656 -8.487549 7.394114 -6.6088953 1.9681191 4.3372483 7.6065874 -3.2773123 6.9762144 4.52925 -1.1284924 4.7964716 -5.604128 -4.0871973 -4.746124 -2.2622437 2.0724165 -2.25202 -6.368459 4.974631 -0.4112758 -4.3599977 3.5023608 4.2300878 0.003768459 2.8210778 -0.6767956 -0.6970594 -2.1744878 1.0907352 1.6054406 -3.88638 -6.497956 11.407099 8.116341 7.8704176 1.4759535 -4.7055273 -0.3478367 1.2250322 1.7249779 -3.988633 -1.9274143 -7.725966 10.848173 -3.89922 -0.52210486 -5.5818777 0.41958284 -1.2916102 2.6273794 4.4269705 1.7609392 2.383136 -3.9566312 -2.688283 -1.929061 -11.2954035 -7.5223255 -2.460827 6.164806 5.676215 0.052884836 -9.202764 1.9521112 2.9441004 -5.1956863 -2.5073495 -4.7674394 -2.490247 9.181446 -3.2445152 2.7006752 -2.1793888 3.4993382 6.314309 4.7959237 0.02778345 -3.1172698 -0.40128627 11.110788 -11.603184 8.710467 4.1693473 -5.19948 6.2146196 3.675654 1.597993 -9.29345 2.2666943 11.643036 6.5751705 -0.65439206 -0.084668994 1.6614951 10.131573 -3.8145912 -1.6566317 -2.0558712 4.8804584 8.733905 -7.096874 -3.5221393 0.06332621 -6.9769382 0.93342894 6.2332854 -5.2354636 -15.384125 3.6910064 -2.219239 0.21254647 5.608814 0.14760225 1.4308002 -8.996252 -4.185236 1.4722321 -1.6755986 -4.411204 6.974079 -1.9714507 11.023298 7.8619432 -7.4513154 -6.613819 0.64613 4.9592757 5.286857 -1.7721618 1.4987775 -3.988335 2.2194731 2.3876936 -4.303276 3.7496293 4.2072115 1.0957731 -9.26347 -5.481844 4.367623 -1.7834374 -10.020281 4.490876 1.3151969 1.645217 2.8187537 -2.4153752 1.1644962 -1.0113338 -3.4855618 -2.459079 7.1366677 -2.9276814 0.21360202 1.0496011 2.967533 -8.122075 2.5274673 5.5227942 1.6955776 2.2014802 -0.8076955 -2.92814 5.514659 2.1729288 -3.505806 6.982793 0.57257724 -4.9433613 5.067666 1.5054318 -0.34249946 4.3943872 -0.8947191 -2.4817972 6.7541046 -11.848611 -6.496788 -1.7664104 -5.1004915 -3.254846 6.94143 -2.681291 3.5109558 -1.9827173 5.9378204 10.715995 4.3249063 -4.5733585 -2.0907326 -0.0077572484 -2.3465614 -0.3328969 -1.4710292 -7.2614603 -1.0803694 -5.816164 -7.0905538 0.37837988 -2.0527244 -2.8612165 3.7434127 0.62021273 -4.624208 -2.08092 0.72023445 7.6237445 4.9167447 0.17615658 -3.3514256 1.1412404 4.7314706 -5.070659 0.54330385 -6.2136 -4.1130047 -4.9209166 -6.327716 4.276316 -8.416899 -0.8906262 -1.5793734 -0.022259329 0.82843333 3.91784 4.6171193 -5.2230163 0.25948906 10.014098 10.862093 -3.8137326 5.355072 7.865381 1.8770287 -1.6190965 -14.572431 -7.044619 -8.190201 10.450886 6.3071127 -5.1061277 0.18675578 0.4966994 10.038765 1.4978664 1.0710517 1.4098427 11.905838 -2.2279382 1.0216396 -6.941905 3.2305248 -2.4778426 1.5760237 8.95345	Glyflavanone A is an extended flavonoid that is 2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one which is substituted by a p-methoxyphenyl group at the 2-pro-S position, a methoxy group at position 5, and two methyl groups at position 8. It has a role as a plant metabolite. It is an extended flavonoid, an aromatic ether, an organic heterotricyclic compound, an aromatic ketone, a polyketide and a member of flavanones.
139036266	0.6336058 2.0009308 1.1254525 -1.1512496 -2.7057564 -3.6413877 -2.5018175 -0.24911097 -1.6791444 1.924729 3.2107108 -1.8150793 1.3215578 -1.1029049 -1.4153134 -1.5635134 -2.3058019 0.87895775 -3.8145447 1.2379929 -3.067283 -1.5832562 -2.9494514 -2.708488 -1.6861802 2.1217155 0.3554107 2.0623178 -0.8663794 -3.429933 -0.82418495 -3.7830067 -1.0159059 2.6789927 3.0750477 0.19620223 -0.7037715 2.207414 0.6547234 2.2497878 -2.0671263 -3.2172472 0.28172857 -0.1550907 -2.3881862 0.23857394 0.56132084 0.45389712 -3.0130627 1.0154295 4.811418 -0.0036563054 1.7450123 1.7069123 1.0735781 -0.17416006 1.9353079 0.15651844 -0.9778559 -0.65956867 -0.5076145 -2.076058 0.47430503 3.2261739 -0.62034094 1.515031 1.883144 -1.1877801 0.9447012 -0.44017684 0.9270451 3.2392704 -1.6467485 -1.0570197 -2.9072757 0.5151343 -1.9286659 0.12190732 -0.62858313 3.5378213 -1.1293759 -1.3396248 -0.13119197 3.6665394 -0.11933249 -2.9512243 1.5400956 2.1337767 1.3708031 1.6530085 -0.27157015 -1.313405 -1.3063083 -0.044468038 -2.0838664 2.3153224 0.17394042 -0.6766315 -1.7093858 0.29416543 2.2819197 0.7433677 -1.3043671 -1.8092613 -1.2755319 -0.78397775 -0.1686757 -0.24162391 -1.2945029 1.6734103 -0.7232088 -2.3756044 -1.5634277 -0.44403762 2.348274 0.8171103 -0.6844622 0.624478 2.494843 0.92655736 2.062428 -1.0363356 -2.0009992 -0.42881346 0.3565846 -2.1764112 3.0661411 4.2885056 0.38058227 -0.10621385 2.29706 -1.1796086 -1.5909584 -0.13772957 1.2595598 -0.6776078 0.61784333 -0.8340365 3.471222 -1.6792135 -0.124555424 0.5180034 2.9572258 2.467174 2.9879317 -2.3251717 -0.39685535 2.2091482 -0.043381803 0.2543223 -0.7156584 0.24183473 -2.4714446 -0.43631035 1.9331667 0.5989405 1.3074543 2.1505332 0.5302301 1.1444327 -1.6049852 1.6306375 0.5227847 -1.9130037 0.13035381 -3.2350428 2.488267 0.836386 -1.4032886 1.5441197 -1.403647 2.753077 0.25317687 -1.646561 0.7200342 -1.0187421 3.91024 1.0102955 -1.5216963 -4.274905 1.4651045 1.0169306 -1.5450143 0.28625917 0.7172619 0.06966244 -2.2846236 0.6667098 2.1919465 2.6603715 3.662306 4.4047413 -0.6134944 -1.3883051 -1.7013234 1.145232 1.3723648 1.4608074 1.9695908 -0.8888092 -1.0849752 1.3016629 1.5236442 0.6586134 1.2262518 -0.56762964 0.83568406 -0.3390763 1.5114127 0.61132747 0.2553692 0.097896434 0.24840054 -0.021567658 1.9735729 1.2664684 -2.278747 0.5497851 2.1839747 1.1396679 1.1440582 0.33736873 0.08373624 0.2492179 -4.2810283 -0.23139223 -1.33881 -0.6461984 -2.608226 3.3175998 -0.101716876 3.1768327 -1.1915776 -0.14514755 3.043709 -1.2269692 1.6236552 -0.04778953 -1.1353586 -0.30976215 1.9974014 -0.4724174 -0.060135394 -1.1140983 0.5241066 -1.4395509 -1.2954502 0.501865 -3.230865 1.0224121 2.2989926 1.3095342 0.90457416 3.1290994 0.323754 0.006480947 1.9296181 -2.8769393 0.9229866 -0.17300868 1.3351966 -0.20126773 0.26214635 -1.6946653 0.63268083 0.3107656 2.2191937 -0.30096298 4.047261 -1.5713037 -1.1449037 -0.06306115 0.23630305 3.2985287 4.5429406 0.067264654 1.3095623 1.1596066 -1.7041242 -2.1318517 -0.98559177 -1.2653681 -2.8708072 0.32578728 3.67837 0.71643335 -1.7917309 0.4254091 1.547361 0.834005 4.6753917 1.7347893 2.9456213 -3.4798994 -0.07381572 -2.7907465 -1.42809 0.64905804 3.321251 0.67887956	L-beta-ethynylserine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of L-beta-ethynylserine. The major species at pH 7.3. It has a role as an antibacterial agent and an antimetabolite. It is a tautomer of a L-beta-ethynylserine.
89594	0.2387282 2.8610609 -1.5087605 -1.5760095 0.45713145 -2.2532642 -5.269515 1.315338 -2.601311 1.88569 2.4832268 -3.2353392 -0.43869483 4.9887123 0.8742641 0.12595962 2.4590733 0.92366767 -2.3900714 2.7143135 -3.016462 1.5238236 -3.0626848 -2.204315 -1.3060291 0.20910162 -0.68026555 5.4265094 -1.5222012 -1.5408838 0.95442754 -0.050312463 1.2236468 2.0100496 1.2906735 -0.1966838 2.856278 -0.104582325 -0.61241275 -0.97665995 -2.5142922 1.6813246 3.1180239 0.18015695 -1.6106508 -1.7936703 3.9070637 -2.826925 0.14361762 0.16862899 2.6325245 -1.2311658 1.6549432 -0.5469518 -2.3249736 0.6265845 -1.4626653 -0.41497448 -3.9397678 -1.1998242 1.3423196 -1.4529463 -0.68096197 3.216811 -0.4749468 -0.0044368543 -1.5717444 0.32342127 0.34300375 0.38428298 -2.0316308 2.3434372 -0.649973 -1.2249316 0.3129359 -0.29981536 -2.5386617 4.649021 2.824329 3.2225466 0.29908246 -1.0725789 0.6645489 2.3452795 -0.14784 -2.091717 2.4248126 -3.3060188 6.007271 -2.5333316 -1.647845 -3.5482686 -0.6595986 0.54312456 -1.5936214 3.0191336 -2.5968397 1.1578916 -2.4900582 -0.6232015 -1.373826 -3.3569756 -3.3185556 -0.97592366 2.7977755 1.4706274 -0.74233097 -3.2759163 -1.5679965 2.3949728 -0.6597278 -2.2731848 -0.6841668 -2.007868 5.7212014 -3.554673 1.6477213 1.9930094 3.0840082 2.559288 -0.51894325 -0.48542118 -2.4659536 1.2990786 4.6229057 -4.559905 4.5764885 2.8178113 1.3519185 1.8222809 1.77581 1.3083323 -5.624648 2.617384 4.719689 1.6906255 1.1092726 -1.5591314 1.1586812 3.5924804 -0.15596627 0.5626116 1.2958726 2.472275 3.4578822 -2.5656002 -1.5889243 2.896168 -3.939833 1.6213385 3.088195 -1.2333717 -5.254826 0.08198118 -0.43579537 -1.5105578 1.1288153 0.4720285 2.1257315 -4.194081 -1.5871837 0.11020831 -5.093284 -1.6133792 -1.0794572 -4.1119895 6.019805 1.8038931 -1.2167175 -2.8648655 -2.154268 -1.2608011 4.484258 -0.49038804 0.50559837 -2.0574913 -0.9543104 1.5061401 -2.7795517 0.93316144 2.799452 0.53561765 -2.4487352 -1.1790274 4.11493 -1.7463837 -1.2191654 0.9320585 -2.3245106 1.2677207 6.09347 -0.90026325 1.2332458 -1.8491712 -2.2129583 -0.74268204 0.51018906 -1.2233454 0.14873345 1.1938379 5.0476785 -3.5409424 1.0093324 1.2782114 1.6202527 4.000331 1.3371121 -0.19736442 2.3626554 3.8602724 1.0965943 1.4275482 0.6760135 2.1948326 2.3028278 1.6853161 0.5192472 -0.664572 -2.9879372 -0.25031322 4.2446856 -6.824833 -2.8621478 -3.6829808 -1.7641528 -0.8896088 1.1882318 -2.771993 -0.35681438 -0.4995023 -1.692711 1.6106501 2.1611836 -0.17496595 0.3785123 1.8520143 -1.8584564 0.71563816 0.81835264 -0.67537665 -1.3964623 -4.408195 -4.094784 0.6166951 -1.3541335 -0.8193315 2.4022007 1.5961304 -2.9972842 -0.39765826 2.7665937 3.3177547 3.1647425 -0.9222276 -2.5837972 2.4125743 2.6671004 -3.6643732 -0.60882616 -2.810448 -2.873042 0.21681347 -3.518889 1.4057331 -4.267982 -1.4819916 -2.5391717 -0.07875028 2.18924 3.8601584 0.42262378 -2.1251705 0.16565305 4.6095343 6.1990876 -3.9523644 0.37146756 0.46819714 -3.1763153 -1.7810382 -4.7682085 -2.863357 -3.5540004 2.9981644 1.3444963 -3.556412 0.48274973 -1.5280491 1.580657 -0.63317513 1.5996412 0.1664938 4.4536066 -1.2336693 0.37324315 -3.6626809 0.28739315 -0.3730166 -0.36261958 2.7560346	(S)-nicotine is a 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum. It has a role as a phytogenic insecticide, a teratogenic agent, a neurotoxin, an anxiolytic drug, a nicotinic acetylcholine receptor agonist, a biomarker, an immunomodulator, a mitogen, a peripheral nervous system drug, a psychotropic drug, a plant metabolite and a xenobiotic. It is a conjugate base of a (S)-nicotinium(1+). It is an enantiomer of a (R)-nicotine.
6337	0.45809296 0.46696773 -0.485534 -0.09950577 -0.17820239 0.76538336 -0.71334565 -0.33121902 -1.2172363 -0.050097313 1.5240427 -0.51172197 0.2796895 -0.11487928 -0.1739299 -0.19363041 0.07010918 -0.3200214 -1.5014312 0.72762096 -0.95041555 -0.7291249 -0.17853731 -0.36740753 -0.59552777 0.25489384 -0.7169834 0.9135438 0.46971267 -1.409766 -0.45143533 -0.9666908 0.03383562 1.3203669 0.9574052 0.44459265 0.21596548 0.64709723 0.9096503 -0.06579523 -0.75321656 -0.82753164 0.29816246 -0.871806 -0.30680248 -0.17194651 0.31417772 -0.93476266 0.058691695 0.34708792 0.38793653 0.07295798 0.6048972 0.62965155 0.60665846 0.8666785 -0.18015206 -0.6992728 -0.90301806 -0.15654732 -0.2337814 -0.38967097 0.86833256 1.7416654 0.16819361 0.6062716 0.41493362 -0.2882428 0.11892398 0.2964871 -0.3792559 0.6009351 -0.46176964 -0.20423943 -0.082167685 0.105218604 0.45596373 0.65952915 0.4878869 0.41332796 -0.13502854 0.14311716 0.24988313 0.7454041 0.0046638474 -0.7490339 0.32228085 0.123960935 1.6833725 0.06698838 0.4272554 0.23576607 0.07161139 0.048543304 -0.28005034 0.97997475 -0.13440916 0.35097298 0.26665354 -0.117760666 0.80410206 -0.23454562 -0.6420232 -0.36876464 -0.2884737 0.36796516 0.3603648 0.07025444 -0.4937699 1.1090623 -0.3460157 -0.7209063 -0.6111014 -0.52938545 -0.44610408 0.44707802 0.11495142 0.6950642 0.008733481 0.22321525 0.30883914 -0.5163319 -0.4378047 0.049020167 -0.035593614 -0.769525 0.34147185 0.5695324 0.7171546 0.70187205 1.1330949 -0.8188419 -1.4198347 1.5908192 0.5166016 0.5734686 0.8427814 0.24331716 1.2443309 0.07580052 0.04089421 0.6156337 -0.37544066 -0.31736836 0.35534537 -1.5375416 -0.6468541 0.9419597 -0.42633736 0.17039417 -0.5972491 0.084265165 -0.5359373 -0.06821287 0.17499506 0.12574689 0.9543537 0.1836178 -0.20667967 -0.17944893 -0.6489604 -0.0049678013 -0.92658764 -0.4001108 0.0818837 -0.58579326 1.7230532 0.86485106 -1.3374633 0.63861454 0.060235713 0.72047126 0.21454567 0.18960524 0.10068147 -0.65948695 0.87726736 0.076858595 -0.5589782 -0.9115246 0.19162183 0.8482636 -0.729858 -0.048679188 0.5127233 0.513365 -1.1749767 0.82308185 -0.12652645 0.1816015 0.5646685 1.1207285 0.07520196 -0.10729183 0.39135566 -0.30767095 0.9307687 -0.17394382 0.18190666 -0.056325033 0.302103 -0.6735318 0.5654938 0.5339197 0.11115976 -0.13042115 -0.31963453 0.10622053 -0.36428285 0.43308187 -0.9145019 0.5361103 1.0753857 -0.9353917 1.2944586 -0.17553282 -0.8788152 -0.52087283 -0.1840721 0.64934325 0.5100807 -0.54437673 -0.3772275 0.3713066 -0.8223151 0.26201427 -0.03728406 -1.0433834 0.26852953 -0.17290257 0.93981576 0.132499 0.3277872 -0.13632356 0.5013702 0.47241208 0.6350978 0.24764515 -0.37132698 0.45708382 -0.072287776 -0.15165204 0.4602053 1.0885081 -0.74729264 -0.6859169 1.0719149 0.11540011 -1.1157682 -0.4061881 0.31232527 0.1344449 0.4010712 -0.21635619 0.12371143 -0.67121804 0.38291174 0.53467745 -0.058265388 -0.62420666 0.24048665 0.67963105 -0.56387275 -0.18118691 0.35961795 -0.49822575 0.14357002 -0.87531525 0.9974086 0.10028201 -0.29080188 -0.7768771 0.29673976 0.20541652 1.031326 -0.9077593 -0.07999648 0.45915425 0.23279878 -0.43978655 -0.7835549 -0.5743923 -0.20587058 0.7807931 0.7885492 0.4439886 0.15618388 -0.40275866 -0.12752579 0.21523124 0.65027606 0.7779388 0.46367002 -0.9558837 0.97871256 -0.012005068 0.39324227 0.8748609 -0.23626792 0.34887812	Chloroethane is the simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling point 12℃), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies, etc., and is also used in the treatment of sports injuries. It was formerly used in the production of tetraethyllead. It has a role as a local anaesthetic, an antipruritic drug and an inhalation anaesthetic.
152984	-0.19079024 -0.07176636 -0.7106016 -0.39699003 -4.198449 -1.2110903 0.7726225 0.56333333 -0.40730608 1.3439796 1.1847607 -1.2404139 0.51201576 1.2201905 -0.0073210113 -0.5918453 3.1176353 -0.8597365 -4.0069327 1.2389225 -2.4405308 -2.2130313 0.03937076 -3.3384004 -2.7037163 -1.1298195 1.0494945 3.6263065 -1.5407522 -1.7998092 0.1587154 -0.031234235 0.98639184 4.4327826 2.1165886 2.5313098 1.1248837 0.42843115 -0.6627632 1.7156887 -0.8302809 0.8504063 -0.3157953 -1.967776 -1.7276438 0.08518275 2.3257134 -0.33882993 -0.36776605 2.207132 2.1998863 0.34474215 1.293364 1.0839608 1.753762 3.183559 1.1445076 -0.15130691 0.2346517 -1.7269905 1.6040086 -3.0574288 2.0418103 3.9914196 -1.3862361 -0.15463541 2.5322871 0.81339943 0.24678314 0.8440204 -0.22050935 2.8336782 -3.3259015 0.60654783 -0.15430376 -0.37206352 -2.172017 0.70736146 1.6465862 1.4209671 -1.038016 0.1324107 0.2569665 2.1424878 1.285955 -2.5265286 0.6073626 0.70335007 2.950192 -0.5713166 -1.1537893 -1.7650943 0.5913023 1.8151637 -0.068985924 2.4874806 1.4708688 1.1579031 -0.36018863 0.7214484 1.2896583 -0.43688437 0.0033748941 -0.8135243 -0.017902315 -0.7013719 -2.7637544 2.2271428 0.24893749 2.380856 -1.26549 -2.2219784 -2.9617012 -1.939379 -1.3150703 -0.2241138 -0.3801054 1.265689 0.49760652 1.7544141 -0.8012185 0.4682091 -0.16555671 -0.43085566 -1.1381044 -1.3914831 2.7502224 2.8252804 -0.9239762 2.6760626 1.7322637 -0.76639575 -3.3407419 0.48583636 1.483119 -0.084675744 -0.55369425 1.6516528 4.1458015 0.4971949 -2.9445782 -0.53721416 -0.43323568 1.6110402 3.439704 -5.2817545 -2.3159454 1.736453 -1.4123137 1.0681527 -0.3703879 -2.4148686 -3.7706912 2.6000173 0.2476986 0.2887273 0.7981963 1.6052687 2.023252 -1.2691296 -1.0717497 0.72755396 -1.0778117 -1.6383196 -1.712187 -0.17035799 4.4865847 2.7747953 -1.4951403 -0.47490102 0.9468449 2.9632223 0.7863657 0.34350187 0.12165915 -1.4778744 3.467152 3.9363375 -1.8653662 -0.73505914 1.6784617 -1.7483681 -2.007182 1.2164868 0.7257609 0.093785346 -1.4900316 1.422828 0.69543636 0.9100042 1.4505075 1.5890155 1.4301871 -1.6679832 2.302859 1.2018037 1.2047682 -0.74108124 0.76180404 0.41270778 -0.7820886 0.4559279 1.171754 1.3561155 -1.8665106 0.25804323 0.20143445 -0.89170104 1.3207608 0.3812675 2.6636558 0.41903883 -0.35351223 0.6909625 1.6869844 1.7281855 -1.5674402 0.85445035 2.025845 1.4890665 0.7290554 -0.70988774 -0.7425926 0.9112661 -3.6915176 -1.1191475 -0.6329733 1.7412994 -0.35129803 0.8553872 1.8906925 2.7537951 -0.8567478 -0.15378892 1.1772379 -0.08032927 0.16122785 0.3356439 -0.89244944 -1.6737168 0.24475896 1.2288306 0.61386156 -0.17735773 0.67224187 0.04268825 -0.22291003 -0.40174675 -2.2222848 -0.65486395 2.1087732 2.4089825 1.161414 1.8139925 -1.2764955 -0.2569248 0.66727304 -0.8789603 0.5321926 0.7290836 -0.31753266 0.44423527 -1.7186745 -0.7048448 -0.7292265 0.21508634 2.0726326 -0.44609845 1.7544265 -0.98290807 0.3013305 -0.75987726 0.10169408 1.3404936 2.4624805 -1.1754756 -1.8473021 0.7023565 -0.71830106 -0.55017745 -3.1431184 0.6063622 -1.8545984 0.83657306 2.054568 -1.072818 -1.4449967 0.06364536 1.9368677 1.5325842 3.3701766 -0.94063413 4.103366 -3.2323952 -1.2168955 -4.1900167 -0.5370923 1.9349461 1.5037518 0.37209347	3-hydroxy-2,2-dimethylbutyric acid is a 3-hydroxy monocarboxylic acid that is 2,2-dimethylbutyric acid carrying a single hydroxy substituent at position 3. It has a role as a rat metabolite and a drug metabolite.
11802	1.279314 7.4130044 -0.2942786 -2.580203 1.145361 -8.47547 -6.3071685 4.1606193 -0.82845503 2.936218 8.824749 -5.8095207 0.25725794 4.8439107 3.506672 -1.2278516 0.32840452 0.31582505 -7.1122646 3.8293846 -6.019475 -5.4103985 -0.048827864 -4.530181 -1.9807239 -0.653549 -0.7806078 4.7865252 -2.1672416 -3.0991292 -4.1192684 -2.9958916 3.024756 1.6712067 -0.31707707 5.2335362 0.40627572 4.813499 0.95812 2.4689398 -2.8933997 -1.8918718 0.12783319 -2.2022 0.39817712 1.8358015 7.6003838 -3.8232431 -2.6670253 0.55855536 6.65208 -1.0889579 2.8882825 4.9879346 -0.39285523 -1.7073886 -1.2341739 -2.804913 -6.259884 0.34581554 1.2601936 0.76120216 -0.45604557 -1.4274677 0.62080395 2.8767955 2.216843 3.211494 -1.2724137 1.878129 1.1747639 -3.187594 0.98497015 1.8443322 -2.2912402 -4.913954 -1.2570835 4.863632 9.340434 2.3013449 0.5310994 -7.06121 -2.1645203 -0.55740744 0.5840384 -3.231005 -0.8659333 -0.07098177 3.93709 2.0574822 -0.47662637 -3.336257 -0.95211935 1.2417405 -1.1027925 2.1806917 2.9714992 -2.8063228 -4.86533 0.5901496 -2.1372907 -0.60859543 -3.8468378 -1.7668701 -1.4269447 -0.7742652 1.0868921 -5.314467 5.262513 -1.807976 -6.7898 -2.079244 -1.7449577 0.3648788 3.9991455 -3.1180458 -3.332552 -1.4290323 1.4585651 5.7757635 4.52327 -0.74329835 -6.302892 -6.5947275 8.110023 -3.4406815 3.7106113 4.949346 -1.797059 0.9023164 -0.4736271 -3.9691734 -6.103408 1.7443483 2.825868 4.3492594 0.06796506 -9.466931 3.2213993 3.3188634 1.459921 -1.3691632 -1.4409285 5.2579646 8.773159 -2.4790914 -0.036833018 5.737492 -2.8985214 0.0064658746 6.714209 -3.7113168 -8.379558 -1.984954 0.30675077 1.702644 4.1959386 0.28567928 -1.5949719 -2.1242638 -2.7493274 0.64864236 -4.769715 -0.92026746 3.757659 -3.222865 7.6473927 4.4591413 -6.0507555 -6.7208943 1.8484572 1.3710878 5.772428 -4.879617 5.4169874 -1.8601822 8.206627 2.2164001 -4.670906 1.9357253 4.211221 -0.80026746 -6.0942717 -2.4308078 0.8608887 1.1131605 -6.7894015 4.1648574 -0.72757834 -0.2443182 6.100759 2.0088162 -1.7951825 -2.688645 -9.890572 -1.1465946 3.4120383 -1.4723368 -2.8622196 -1.8620082 -2.8078108 -7.9175706 4.1609917 3.0766757 0.04049097 -0.60766524 1.9454532 -1.9047211 5.308648 4.684939 -3.4681642 6.589441 -1.0640118 3.5424557 3.1311307 -2.373279 -1.6313312 0.84769917 -2.1555185 -2.0717297 1.7638296 -5.2728662 -4.130669 -4.162792 -2.9372163 -2.2412217 11.724248 -5.6232734 2.5836148 -6.0456057 1.7141379 8.462744 2.8054802 0.6988714 -0.3662911 0.64555883 -4.6066074 1.7147518 3.1630008 0.36049566 2.830992 -6.092699 -4.2644625 1.2428182 1.848379 -1.4850628 5.988118 0.9210377 -4.9904017 3.7826443 0.17499667 7.1150675 6.7802386 -2.9808855 -6.935068 -3.581358 4.6184244 -5.92858 2.0921881 -8.056004 2.4043927 -3.444052 -1.7227823 3.9697285 -5.3016567 -1.2450025 -1.399771 2.6537309 3.2404268 4.817277 4.035772 0.39427876 4.8912463 9.888567 10.816082 -3.8295054 6.889209 2.5559187 2.31144 -1.7283914 -7.7203317 -5.9513206 -5.5236707 3.8532693 5.072295 -3.3946142 3.3882756 -0.7611519 2.5282927 -0.50269675 6.0999866 3.2161791 4.06913 -4.1362104 5.8273106 -0.917803 0.40204027 -0.87380105 2.8689463 2.0113497	2,4-dinitro-1-naphthol is a naphthol in which the hydroxy substituent is at C-1 with nitro groups at C-2 and -4. It has a role as a histological dye. It is a C-nitro compound and a member of naphthols.
53312479	0.05729625 6.263983 -2.8462572 -1.6389272 -0.71510327 -10.518847 -4.8491745 2.3661475 5.745299 3.6102717 3.7252927 -4.6784186 -2.8187323 7.9663663 0.90882003 -2.1316392 4.8895884 -2.7318769 -15.276142 5.0100393 -2.866756 -7.7295375 -5.7678957 -2.189625 -5.410906 -2.8122494 -0.45829973 6.223805 1.016994 -5.415503 1.9575647 -0.22627676 0.5200677 4.832676 7.948797 0.15714842 0.85833025 5.2808347 1.8538765 -3.1110559 -1.9644133 6.108412 -0.19873598 -3.7372246 -4.3879485 -3.508515 0.40191936 1.2067822 2.4642224 6.336991 6.169882 -1.505426 3.9315603 3.1272898 4.2084155 -0.5162559 -2.143626 -2.3554993 -3.8049257 -2.7390568 1.917186 -1.6873552 1.952777 4.00778 -6.1338744 2.1379638 3.8804283 1.4437242 2.282027 1.5664625 0.6416684 1.9441533 -7.728146 2.0483587 -2.2850103 -1.6069758 -8.68152 6.584978 4.6013374 4.9521956 -5.1203575 -4.143712 -0.36239716 4.7114563 1.5044127 -3.372257 3.499107 1.3162259 7.4704857 -4.4346967 -4.7458415 -2.5420856 0.40185782 1.6665915 -3.3730338 -0.6390998 5.171524 -0.8991053 -0.22311632 -2.1582804 2.877802 -3.6126764 -7.1905394 -0.82846606 2.3841596 2.1269245 1.1424837 -3.4897158 -0.7615056 5.4007983 -4.279447 0.14620455 -2.1696522 -1.9478997 8.30912 -4.332426 0.24452245 4.1234384 6.1924715 5.348727 4.858924 -1.6038978 -5.2086844 -1.893934 4.727729 -8.760049 13.373649 5.7309585 -3.2070968 7.0983505 4.2810445 1.4319665 -11.028747 9.647492 13.771082 3.1713755 2.2279425 0.13382256 8.822327 9.199612 -0.78074694 -2.9104912 -0.8169336 4.0898232 10.910826 -7.269745 -3.6308396 9.3517065 -8.415621 -0.057254553 4.485115 -0.039735615 -10.811932 1.9771993 -0.86900604 1.2242292 9.779162 5.95362 8.452274 -5.633574 -7.817304 -0.8350811 -6.5767865 -3.886918 1.0442181 -5.5324273 15.5403185 6.0486145 -7.8745522 -0.471655 4.3232574 3.7267094 6.65469 0.98110336 1.0915842 -2.8984418 6.18694 5.7045116 -0.05807069 0.32135665 -0.19275938 -0.033043407 -4.564316 -2.1957593 3.9061494 -2.400877 -4.857897 0.3438792 2.4036179 -0.892921 8.35414 1.5708474 1.658227 0.14236085 0.36718658 0.3652926 2.5404286 -2.4957795 -0.48990756 2.2091067 -0.25097075 -3.5939648 2.3501565 7.359503 1.3846987 1.8147981 1.9598706 -2.2262332 5.1060247 4.194442 0.15632965 0.79113364 -0.8368953 1.644393 0.9924744 6.282814 0.64538634 2.4268363 -0.7879598 -1.2837116 0.07365645 -5.610934 -5.042784 2.3378212 -5.9321713 -3.3575814 -2.675712 -0.5639655 2.9302173 -0.19520602 2.6202347 5.9523616 0.32996568 -1.1563576 -1.8339065 3.059468 4.8443995 0.52912354 -3.6570814 -3.2396505 1.1758133 -1.7505418 -4.0831504 1.1442907 2.007127 -1.7862425 3.1055052 -0.67515016 -2.9529343 -2.7608619 3.7538626 4.414377 0.5192883 1.6813536 -1.0316432 4.3787217 -0.15847135 -7.9437575 0.15715767 -0.4216686 -3.2603815 -1.9773906 -1.7723874 0.90402865 -2.4639106 -0.7351159 -0.7175926 2.9926064 1.9152071 -0.23408946 1.8049858 -0.25553426 3.438608 3.4194448 8.568668 -0.35053617 1.0464704 -3.4072456 0.2339021 1.5238267 -4.030468 -1.8647807 -1.1826385 2.8607605 2.25095 -5.158295 -0.56277806 -4.2379127 3.0808637 -0.5611311 3.8878326 -2.5532832 10.579091 -3.5030618 0.4005679 -11.064126 -1.3447485 0.0022762567 0.01918678 2.5745323	2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine is a member of the class of cytidines that is a metabolite of the drug capecitabine. It has a role as a marine xenobiotic metabolite. It is an organofluorine compound, a member of cytidines and an acetate ester.
11638767	3.614869 8.558317 1.2705041 -3.9570172 -2.555212 -6.869993 -6.022008 0.3731823 -9.371047 8.924959 13.384388 -6.364564 3.9727056 3.3061519 3.4734054 -4.2769213 6.659608 5.4311137 -13.816096 4.2515445 0.031697534 -2.4153001 -1.2046905 -8.045787 -6.4919376 5.9620676 2.0243812 12.560756 -3.353711 -6.651828 0.059661828 -5.915224 -3.6538498 5.217493 15.990424 6.834147 -0.22927254 9.374693 0.21741167 4.432031 1.1058285 -7.502821 -1.8796698 -1.2563571 -8.337542 2.9559832 0.27497146 2.1691177 -3.151159 6.216868 8.856499 4.7797036 8.376314 6.3541727 4.163714 -5.1815333 -2.9759736 1.5559419 -0.07015701 -4.335125 1.1224262 -9.686804 -1.7476126 12.515601 1.3587152 0.40419504 3.3900206 0.9780778 5.3738565 -12.502173 4.590379 -1.8717616 -4.240644 1.0669239 0.35214302 3.0911741 -5.0170927 10.065862 3.6196654 2.1567667 -3.5639005 0.6896912 3.1534634 11.196291 2.5918074 -0.58809215 -1.410886 -0.9927968 9.376322 -9.996383 2.3359737 3.5395877 8.90135 -2.923443 -3.4837165 -1.5944244 -0.5679464 1.5427091 1.4451373 1.6744568 4.0161257 -0.080526814 -6.8231716 -0.5075425 -6.0709076 6.6428885 -0.71695185 0.23772077 4.480225 7.3767548 -4.901221 1.1893356 -11.046968 -6.2611566 -0.14940889 1.9586072 -8.676616 8.30872 7.729006 9.780113 14.402463 0.57402885 3.787207 0.5550572 11.421629 -21.513126 11.472014 13.865253 -7.6519756 12.080203 9.631973 -7.449524 -5.6170154 4.039397 10.746662 -3.5181692 5.203423 0.28037757 12.304918 6.963186 -2.2659225 -0.63155615 4.1450768 5.7301555 10.503358 -14.374326 -4.2349844 11.49283 -9.325073 -1.6473255 -0.42307377 -2.2053256 -12.547662 1.7963912 -2.3101742 2.1556997 1.0678694 8.8866415 15.796389 -4.952501 -13.353153 6.0351477 -1.7256389 -5.01928 9.792194 0.48113117 5.180158 11.738956 -4.625627 4.8399906 0.25851917 7.1280007 0.9814805 3.751897 -0.47536883 2.7425737 12.564224 3.7230046 -5.3024483 -2.1133027 -0.87983876 3.6975546 -5.5807805 -0.20732728 7.886898 1.4820862 -3.7538764 -3.2708457 4.363268 5.920293 2.299377 9.494614 1.4387765 -0.7322638 3.1279047 7.6405187 7.1691527 3.6828618 6.406106 3.5194504 0.76514614 1.9636847 2.52999 1.4284756 5.0957065 -5.2911057 0.78430873 -6.7527547 2.0435777 -2.7864099 -2.7548923 2.9728303 6.8729615 -10.74038 4.427801 -2.883562 2.7687104 -8.137197 5.641506 -5.3331323 -4.300402 9.582108 -6.6954103 4.836402 -15.738591 4.334474 -10.481322 -1.975567 -4.521729 5.2647753 6.539847 0.9569353 0.0036342964 -5.1162896 2.6340451 0.73358893 11.9023485 -3.5697193 -10.76661 -8.366191 -3.2479153 -2.043542 0.38571846 -2.3239546 -0.25381607 4.4444475 -2.4561517 -0.5453773 -4.880224 11.882837 10.648396 2.7399957 -2.770856 2.3916435 6.3411517 -4.128159 10.716272 -3.405708 -11.217705 -6.314569 3.9354532 -5.7069454 -4.414757 -3.8621707 1.3083849 1.446747 8.914169 -3.8429759 9.563855 -2.650423 -6.138035 -1.2915313 0.70797074 1.8831886 -0.64772743 14.549732 -0.3180685 1.710192 8.076825 -4.878384 -7.31536 7.59394 -2.1542006 2.7206342 7.116351 6.904686 -0.2892558 -5.9397583 9.170728 8.083744 4.0146685 -0.09673411 7.069168 -1.1310385 5.0263166 -1.9330989 2.4521832 0.9183048 1.0057487 2.1378949	(4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoic acid is an EpDPE obtained by formal epoxidation across the 10,11-double bond of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a human xenobiotic metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,13Z,16Z,19Z)-10,11-epoxydocosapentaenoate.
70678589	-2.0082805 5.481322 2.4017665 -1.0857893 -0.65101284 -20.779251 2.130384 1.4419358 10.514133 4.8172154 2.2716434 -5.1592445 -8.139563 3.978942 4.6295195 -4.8355 1.9844878 -7.390935 -20.488901 10.210611 -8.41888 -14.105687 -9.854068 -6.0273347 -7.115739 1.5463556 2.9527042 6.0499077 -1.2718002 -5.2234344 -0.6062501 -2.977883 2.3696928 9.676646 13.596147 1.6965909 -4.5865936 9.483216 2.1312678 0.78701013 -9.108102 4.4707875 -0.3844837 2.273345 -4.0460916 0.47694004 1.3931996 3.4472625 -4.0284843 17.851246 8.237751 -1.9681389 10.429657 4.4007444 12.965169 1.5262854 -4.7853885 7.9222217 -4.5666714 -2.0356846 5.971066 -5.457708 -0.032772176 3.2851954 -8.185766 1.7271237 5.670493 3.917703 0.7911109 -6.1197004 2.8899238 2.91351 -9.7550335 1.9979854 -2.2290728 -7.5987926 -17.818254 10.065752 1.9982502 4.7175612 -7.981517 -9.3120365 -6.017148 3.1373837 4.3941402 -3.2306523 4.3346252 4.8323293 6.9160924 -1.29569 -1.5828629 0.120185204 -3.0117009 5.628474 -3.5279062 -2.5784364 11.528388 -0.06289605 -0.5376541 -2.8053885 6.1568246 -1.3201104 -13.421975 0.19528863 6.959848 2.428153 -2.6947815 -2.6289206 1.7955687 4.358751 -10.572313 4.712225 3.0528524 -1.6978256 13.074664 -6.5340796 -1.8050013 4.874997 8.533764 9.24143 10.202531 0.7746432 -10.292135 -7.148127 7.236291 -16.468374 16.440308 6.9999027 -9.625454 7.489018 1.2718778 2.7834885 -10.823379 14.749547 17.574732 3.8782935 7.5500407 -3.8405044 14.574505 11.932517 -6.312127 -1.0904658 2.184272 3.84421 20.910288 -6.687157 -6.44884 14.62985 -8.533979 0.304765 7.885637 1.9309101 -6.316579 0.14666362 1.6837234 4.7601604 15.709079 6.1217065 15.792318 -3.2261145 -16.949379 1.4617761 -8.958347 0.74981177 4.8769307 -5.3789153 23.60918 6.900209 -12.437172 -0.6000929 8.936257 10.175267 8.122787 -0.92662334 -2.4074194 0.8379785 13.441106 13.472873 -1.5522134 -2.000756 -7.4720273 5.197058 -10.353622 0.21206895 0.7575532 -2.0323386 1.3991811 -5.645807 3.3399923 0.1358037 8.245941 6.9397607 4.394327 7.107728 -1.2241235 3.840463 4.2878647 1.8292279 0.50732756 0.58618265 -2.9820907 -4.758984 6.708004 13.989604 4.6307755 1.0519301 -0.14087111 1.3276308 1.0851259 8.863367 -0.58143675 -2.5679839 -7.0850515 -1.7538126 -2.2190092 6.709986 -2.425619 -2.5914946 2.7207105 -4.0035515 -2.640168 -0.89414084 -4.237767 8.498342 -3.7360768 -9.745308 -6.705835 3.7416499 3.2779431 4.233715 -0.2022162 5.616574 1.6023102 1.8090768 -0.954532 1.5721393 9.972458 -1.4829146 -11.82495 -5.4770756 -1.3302057 -2.005125 -1.9912288 -2.1040542 6.06015 1.4866204 4.774709 -5.9042397 -3.4242601 -2.8699422 3.3821568 4.181426 -4.556027 5.514664 2.6697528 7.7509165 0.9556516 -13.421152 -3.7905645 2.6086898 -3.958961 -5.6935015 3.170535 -0.37753317 0.8053189 -3.8949773 4.7384686 6.4477654 8.829262 0.07915562 1.0038545 -0.03666929 3.6576297 5.4528623 14.614921 10.446054 0.2722205 -6.5422835 6.690337 4.4926085 -1.9433632 -3.36945 0.51409054 1.5221286 11.008484 -9.63642 -2.403985 -4.0033226 11.791511 3.4171548 9.587674 -7.0073104 15.958532 -2.695821 2.5880094 -14.13329 -3.701923 -3.6330626 9.853248 4.024987	Dermatan 6'-sulfate anion is anionic form of dermatan 6'-sulfate arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units; major species at pH 7.3. It is a conjugate base of a dermatan 6'-sulfate.
23392971	-0.45752472 5.6576986 1.1126173 -2.9232435 -3.6806548 -7.7288127 -1.8247395 1.1074504 -1.3055583 1.1992477 3.9426084 -5.382699 -0.84181017 0.3139479 -0.8271445 0.22514439 -0.25963122 -0.5180927 -8.303383 3.447694 -4.3916135 -5.7416544 -1.7064177 -4.4837933 -3.164406 1.7238505 2.156839 3.5400915 -2.1287148 -4.38805 -0.24697289 -3.1895242 -0.19417894 3.4546223 3.186523 4.8975616 -1.6795009 3.3879304 -1.8082111 5.0859036 -3.4835794 0.22048296 -0.93101186 -1.2489442 -2.5654843 1.8836308 0.17464095 2.0668287 -2.558223 3.7123194 4.0006027 1.6127605 0.38324106 1.5646098 3.342393 0.8251911 0.9992342 2.5010016 -0.24007034 -1.4273131 -0.6758086 -4.225502 2.7684176 4.135775 -2.1602416 0.9600512 3.4260654 1.0607277 -0.99482924 1.3724072 2.0529826 4.5959573 -2.5344763 0.42997068 -2.4571784 -1.4890549 -3.0983648 0.6909299 0.23800987 3.2454052 -3.4433336 -3.6079824 -0.26706618 2.0489562 1.8810174 -4.3869267 1.6504121 3.1789784 4.7885165 0.5899129 -0.052383393 -2.4956157 -0.036048047 2.735869 0.85043585 3.507494 0.8603492 -0.063959 -3.1494253 0.43678394 3.336463 0.075981766 -3.9323652 -4.29728 0.2030254 -2.8696241 -4.446319 3.8104632 -0.63997966 1.3641905 -0.8042364 -3.758039 -2.093623 -0.15297689 2.2770035 -1.4384264 -1.6150128 2.9135814 1.8909384 2.9791121 0.93483835 1.6207287 -4.796541 -0.9789673 0.48809952 -2.0152047 4.257993 6.403857 -2.0530934 0.6644041 2.9864478 2.541895 -4.709426 2.612093 5.3643594 -0.63454455 -0.7589829 -0.2515479 8.260003 -0.110438645 -2.4296882 -0.25545663 -0.3346752 3.7521353 6.3016334 -7.448618 -1.7815474 2.271319 -0.17347392 0.9145366 0.74318475 0.1950327 -5.2866488 0.77469826 2.3616955 2.1585302 5.5056624 3.1499205 3.601492 -0.8624049 -4.4212213 0.901293 -0.81122446 -3.1743522 0.31347013 -1.2940013 7.2886004 0.33155015 -2.1253607 1.1267972 -0.94451004 3.8874412 2.4691017 -1.2412825 -2.5676336 0.4571204 7.68002 6.3402276 -3.232387 -5.6106834 -0.31229153 -1.7948197 -5.8660665 2.1026304 1.8325939 0.5072891 -0.89761037 -0.091774315 2.853032 1.9007068 2.8324718 4.6364965 2.340664 -1.830248 0.38118386 1.9913166 3.399716 1.4538993 -0.60541177 -1.5611116 -1.7756472 1.654857 2.2318501 2.1112678 2.435218 -0.74857986 0.6685778 1.0809368 3.3260972 1.9152291 3.9157984 -0.8247658 -0.4279011 0.6936935 1.3005104 1.5282274 -3.6941757 -0.13553342 4.3632154 -1.2029322 -1.3769549 2.0342565 -1.0116636 3.1800673 -5.591198 -0.16466154 -2.2285547 3.377651 -3.4234288 3.2319736 1.0716543 2.670327 -2.4375396 0.18112016 2.0400364 -2.660243 0.9719747 -0.8848372 -3.091866 -2.5053563 -0.66274464 0.22238931 0.47385642 -0.08164035 4.141992 -1.1755188 -2.3893998 -0.49786523 -2.0015347 1.346016 4.504187 1.7900798 -1.3645879 3.1948047 -0.34840998 -1.0068424 1.9172587 -1.8525834 0.12894094 2.4967656 0.92133564 -4.330834 -0.20646474 -1.3020225 -0.076026514 0.9959928 3.2715788 -0.13848433 3.4123318 -4.8260164 1.084918 -0.20799811 -2.211024 1.3325605 6.1423845 4.8320365 -1.2935064 -3.4183545 -0.68128353 -0.01256771 -1.5788165 0.76212823 0.6203848 1.1780422 5.4705215 -1.4087176 -1.7499657 1.1416703 3.7835631 2.0495665 4.183142 -1.5639826 5.191037 -4.985336 -1.6633871 -5.3663774 -1.5959067 0.43398565 4.742149 2.4764886	5-dehydro-L-gluconic acid is a ketogluconic acid that is L-gluconic acid in which the hydroxy group at position 2 has been oxidised to the corresponding ketone. It has a role as a marine metabolite and a bacterial metabolite. It is a ketogluconic acid and a hexonic acid. It derives from a L-gluconic acid. It is a conjugate acid of a 5-dehydro-L-gluconate. It is an enantiomer of a 5-dehydro-D-gluconic acid.
10430	-0.56204575 0.8788034 -1.1154914 -1.4277711 -1.1522042 -2.4011774 0.11542916 0.3319298 -0.86023253 0.3222886 0.21937206 -3.176809 -0.38044783 0.6341898 -0.3917489 -0.5470974 0.13644467 -1.3402282 -2.8196726 1.2911577 -2.0087526 -1.6658515 -0.25741524 -1.9813576 -0.8241792 -0.75951695 0.46172845 2.8209343 -0.9844565 -1.9376675 0.2903952 -1.2610437 -1.0492038 2.2540388 1.8685187 1.8044039 -0.86813354 1.5151485 -0.78348505 1.7807397 -0.69499564 0.48906258 -0.4047673 -0.774163 -3.0469089 -0.5204512 0.73601913 0.3921204 0.6127216 2.1608958 1.42303 0.7137685 0.80596715 1.4861095 0.17902729 -0.16259015 0.95982057 -0.20044678 -0.3414851 -1.7897413 -0.043578714 -2.6455908 1.9425482 2.8069623 -1.5443271 0.65179616 1.9992511 1.2872598 0.20430586 -0.4160959 0.3106814 2.094416 -2.7030602 -0.41595307 -0.790978 -1.1134272 -1.6080608 1.137636 0.84137034 1.9073414 -1.0588487 -0.14516145 -1.2183077 2.098775 1.1441989 -1.8909917 -0.46691972 0.35728002 2.4847298 -0.82467884 -1.1849257 0.27126795 -0.14266281 0.76411617 -0.38404238 1.6260179 -0.34727564 0.5517247 -0.88056695 0.007842898 0.48637152 -0.7364358 -0.99351287 -0.78791034 -0.5037776 -0.14654896 -1.8230036 0.3347053 -0.84628356 1.170555 -1.1396934 -1.297297 -2.4010286 -0.50996965 -0.5690166 -0.49793047 0.9212184 1.8713372 -0.036082685 1.8492582 0.4760075 0.9035123 -0.68923557 0.16364154 -0.41218987 -1.7896339 2.4720247 2.6689398 -0.65143293 0.04403588 2.8887262 -0.61101294 -2.315167 0.90730804 0.7601681 -0.67301315 -0.43035358 1.0051055 4.3931785 0.60823804 -1.735514 -0.49117526 -1.372118 1.317518 2.1823847 -3.6553106 -1.1798156 1.1638936 -1.1840847 0.12040683 -0.3977641 -1.2797399 -3.199097 1.4241576 0.38257468 -0.69925517 1.0460039 1.6056656 2.2091205 -0.9118655 -2.15508 0.4380281 -0.46040237 -1.9042878 -0.34663773 -1.3034172 2.8308172 1.2845993 -1.1111574 0.008789726 -0.29670408 2.2145534 0.94074285 1.1911361 -0.8515366 -0.8070009 2.2228556 2.4303026 -2.400511 -2.8874032 1.2165916 -0.6665946 -1.2892603 0.8083366 1.6909584 0.87586045 -1.8108809 1.2960137 0.66644365 2.4332297 2.3310318 2.3775258 0.50868183 -1.1462915 0.036966812 -0.37095326 1.7516198 1.3174039 1.1168234 -0.16298321 -1.1875616 0.2825324 0.3489463 2.2277665 -0.8857961 -0.24458137 1.4455385 -0.014651289 1.2690612 0.898597 0.7025418 -0.6015669 -0.6419817 -0.680288 0.75999707 -0.21685265 -1.2855128 -0.56354827 1.1226482 0.0024231374 -0.88747257 0.87963986 -1.2816803 1.4295363 -2.8996902 0.4065376 -0.60514325 1.8654408 -1.9710431 1.1777512 1.1425335 1.2010083 -1.6601824 -1.0505344 1.3587902 0.019923234 1.1185154 -0.07728836 -1.1348714 -0.7490138 -1.05458 1.3685739 0.6430745 0.18060312 1.1573588 -0.64646256 -0.34578735 0.12467308 -1.7747116 -0.85893464 2.0855877 0.41197568 -1.1578987 0.57568413 -0.46008575 -0.6286361 1.4714012 -0.08766141 -0.28943017 0.47330776 0.6913462 -1.3117057 -0.6534429 0.15578517 0.12098688 1.4512734 0.90474176 -0.5081992 0.8141644 -0.6455671 -0.12217963 -1.0604347 0.39268923 1.3850094 1.523399 0.21616447 0.16388166 0.23432457 -0.60120493 -1.1905918 -2.584909 0.9608843 0.37641788 0.6688618 1.637119 -0.11192153 -0.15186386 0.14987214 1.2535387 -0.108667165 2.8690646 -0.15132892 1.8489671 -2.6428187 -1.2358392 -3.2178476 -0.8772104 -0.19311342 0.8682579 1.3189673	Isovaleric acid is a C5, branched-chain saturated fatty acid. It has a role as a plant metabolite and a mammalian metabolite. It is a short-chain fatty acid, a methylbutyric acid and a branched-chain saturated fatty acid. It is a conjugate acid of an isovalerate.
643792	0.4280413 1.0286976 -0.36253256 -0.9474391 -1.6468858 -2.6382542 -1.7163168 -0.16478269 -1.5251226 1.1416732 3.0663095 -1.5397348 1.8174746 0.53136784 0.32354632 -0.6121032 1.3465239 0.01588849 -2.915246 1.5755076 -0.2476784 -1.3676525 0.18652764 -2.6603038 -1.7423288 -0.3540506 1.600535 3.1504612 -1.302116 -1.443485 -0.789729 -0.667382 -0.110261634 1.7289095 2.6930017 1.6743746 0.62903273 0.7758233 0.9418785 1.023652 0.29939586 0.42075565 -0.5322617 -0.44027412 -0.93965256 0.10644832 -0.30373436 -0.70682096 -0.25509992 0.07385347 1.8734132 0.4351014 -0.118099555 0.9758071 -0.060986985 0.24348083 -1.1007366 0.78502095 0.38755453 -0.9009057 0.36735094 -0.55223644 -0.13005608 1.918092 -0.97843426 0.61455643 1.2650158 1.2198528 1.639043 -1.2960501 1.849465 1.3050146 -1.8022068 -0.50358444 -0.6201352 -0.9916283 -3.2222922 1.8257799 1.3596251 1.688633 -1.1401979 -0.8258303 -0.28734192 2.3022637 0.6810249 -1.4841703 -2.5991826 -0.5451851 2.0257077 -0.7012819 -0.22951245 0.034963995 1.3890612 1.2534757 -0.97863543 -0.07501549 4.0978193e-05 -0.8947457 -1.1556141 0.0014423504 1.4753413 -1.4378304 -1.4694265 -0.9404064 -0.15920435 0.95158064 -0.7308003 -0.5034597 0.14052331 0.55009294 0.042162444 -0.5720304 -2.5718248 -2.0016577 0.4366632 -0.6275682 -1.4677417 2.265577 0.73053586 1.7655184 1.0028206 -0.65578806 1.4941169 -0.78789294 0.7796924 -2.360087 2.362871 1.563592 -1.4001538 0.7244193 0.427963 -1.0860337 -2.3157148 1.1200936 1.5204426 -0.36305922 0.4888175 -0.21835124 2.960335 1.6014687 0.6958406 0.4281115 -0.24260469 1.0504806 2.059672 -4.008568 -1.4292873 1.7380157 -0.28942734 -0.46581888 -1.239001 -0.48752066 -1.7353534 1.0685567 1.2059772 -0.41400924 0.022519246 1.3761694 2.296677 -1.5642426 -2.40002 1.5272099 0.92078996 -0.8302682 1.052466 -0.5852106 2.0842009 2.597947 -1.1749761 -0.08737803 -0.32971907 2.7984653 0.36491233 1.1033236 -1.0593542 0.40084007 2.399969 1.3069125 -0.21016492 -0.64630455 0.8841146 -0.98694724 -2.9566028 -0.71032655 1.0729829 0.03219454 -2.475031 -0.28131133 -0.09065837 0.65356284 1.5972518 2.0258296 1.4287019 -0.55755407 0.73744667 1.5092758 3.1958897 -0.7505832 1.1694415 0.72576857 -0.28073415 0.5906692 0.14958061 1.0717806 -0.68119645 -0.7994126 1.2048434 -1.4902437 1.3032817 -0.4991905 -0.14584391 0.5622693 1.4103812 -1.2498877 1.9369375 -0.3827353 -0.10041349 -1.9761883 0.7043067 -0.04643312 -0.04855377 1.9731108 -1.5430677 1.4629098 -1.6082985 1.3463329 -1.1865301 0.81625354 -0.37113282 1.1622344 0.55460787 1.1830394 0.07258992 -0.59224015 0.22717494 -1.1014807 -0.26023343 -1.214163 -2.1662354 -1.4337866 -1.100754 -0.06639181 -0.28379154 -0.3102032 -0.0806699 -0.07585357 -0.68223774 0.08538532 -1.4694954 0.42202458 1.3020269 0.9784367 -0.88315916 0.35636285 0.029880695 -0.81999934 1.8410754 -0.6999111 -0.30037606 -0.9723604 0.2401428 -1.1783819 -1.3846954 -1.3317764 -1.2018644 0.91698533 2.638123 -0.044688247 0.70604974 -0.622856 -0.44363177 -0.9370495 0.91830367 1.295209 -1.1114802 1.0438213 -0.13615005 0.8033535 -0.4645009 -0.7099352 -2.7629905 2.4643018 -0.07026316 0.6319144 -0.2547936 0.82302094 0.02655571 0.06366806 0.6552106 1.4759825 1.4144605 -0.074955456 -0.1635946 -0.52655745 -0.28120807 -0.49502358 -0.03131108 0.12339455 0.9369502 1.2349484	Isocrotonic acid is a but-2-enoic acid having a cis- double bond at C-2. It is a conjugate acid of an isocrotonate.
138911167	-1.8919903 3.341888 -0.48116285 -4.118458 -1.8671174 -7.8130608 1.4211383 1.7409675 -2.1989243 1.4358134 2.5761333 -4.854268 0.9895136 -1.7586126 -0.29493466 -2.5444977 0.4015295 -1.115248 -6.651529 4.3300776 -3.7194564 -5.0685472 -2.4912622 -5.791255 -1.8769178 0.8012289 3.363838 3.8806868 -2.7159035 -5.593825 -1.6216218 -2.864633 1.1674677 6.3037286 2.2075903 5.1669464 -1.889978 4.710142 2.2880704 6.6401405 -2.1697292 1.4870608 0.18116045 0.6313882 -6.8428426 0.28475812 0.86587685 1.8342959 -2.8461454 4.8839602 4.9292665 2.1214678 1.2603703 4.6202455 4.7794595 0.3174575 1.7685357 1.9647063 0.33082542 -2.5411227 0.3805279 -4.7298107 3.8101234 5.265385 -6.34336 3.856813 4.01106 1.7127646 0.6092074 0.7486703 3.1190615 4.4133925 -5.1988535 -0.32233554 -3.0815282 -1.3980479 -5.014921 -0.3127157 -0.25294253 3.4015946 -6.2034483 -3.2467597 -1.8683066 4.790471 3.5625057 -4.495051 -2.340039 3.262465 2.927113 0.88035375 -1.0999312 0.8466892 0.058196723 5.365797 -1.4076166 0.97055405 1.3217795 -2.2619593 -3.6558094 -0.57242167 2.512382 0.91405237 -3.782049 -3.8601677 -1.4658183 -1.8511741 -4.3735023 1.1584346 -1.3469379 4.096895 -2.8120716 -2.95183 -4.6154346 -0.24762054 -1.2299469 -1.9667896 0.9996632 4.444255 1.7911729 4.6221414 0.58253515 0.8344925 -2.6265185 -2.2379305 1.9837266 -3.5788004 8.242252 6.9835443 -2.8948092 1.253906 4.857515 2.442634 -5.5291014 4.979794 5.0024686 -1.2369244 -2.1127872 0.22027446 11.559435 1.3760092 -1.2461723 -0.75816 0.9914364 5.592708 8.760218 -8.319365 -2.5846827 4.495125 -3.0043359 1.0941985 0.6402076 -1.221484 -5.3450933 2.1992373 1.121817 0.41157636 5.502185 3.4773624 5.9559226 -2.2014973 -8.472677 1.2711012 -1.6264229 -4.101646 -0.11686469 -5.7557173 9.33031 4.284864 -4.405784 0.7367856 -0.99297416 3.462309 3.2248826 1.34237 -0.64551336 -1.3830478 10.6931925 6.7185087 -5.290238 -6.6118197 3.7208207 -3.0367188 -5.5601053 3.052671 3.809291 3.7012243 -4.5651793 -0.003429316 3.5335972 2.9585748 6.983802 5.093841 3.0963597 -3.864073 -1.9113054 1.1642978 3.5141277 2.0276303 2.686143 -2.2817059 -5.3152094 -1.298955 0.9163046 4.6707416 -1.5707299 -1.4258713 3.9042435 0.5522827 4.084951 2.5354378 1.1669918 1.1934001 0.839666 -1.1233563 4.8035383 1.6006674 -5.977073 -1.768592 4.8419323 0.74430853 -0.8373914 4.791863 -4.5000577 4.3996305 -7.4117217 1.2157525 -2.599805 3.975628 -4.5062613 3.8602102 1.1977191 2.7663739 -5.3590355 -2.3574383 1.4657167 1.8177801 2.696395 -0.35782784 -3.99055 -1.1542748 1.8618115 1.1501437 -0.709992 -1.446849 1.3096073 -4.1102095 0.16816421 -1.8377076 -5.033724 0.28791133 6.321366 2.589372 -1.7257607 2.652757 -2.041057 -0.8685318 5.8752494 -2.6570232 0.45994064 -0.48821753 1.3237364 -5.909688 -1.0692197 -1.2756616 -0.07656072 0.9599781 4.9642034 1.0889951 5.2227025 -3.911172 -1.5471416 0.8139646 3.874444 5.7673106 5.349288 0.99628973 -2.0600839 -0.8847357 -1.7054013 -1.5279777 -4.9673 1.368943 2.1270003 1.3349937 4.39973 -0.50538826 0.91050947 0.78363895 3.6930823 -0.3476047 9.666134 -2.7251189 4.3406677 -4.030199 -1.1965235 -5.561063 -0.30835986 -0.57441515 6.2382426 1.9454318	N-acetyl-S-(2-succino)-L-cysteine is an N-acetyl-L-amino acid that is L-cysteine in which the hydrogen of the thiol group has been replace by a 1,2-dicarboxyethyl group. The first metabolite in the disposal of S-(2-succino)-L-cysteine by Bacillus subtilis. It is a N-acetyl-L-amino acid, a L-cysteine derivative and a tricarboxylic acid. It is a conjugate acid of a N-acetyl-S-(2-succino)-L-cysteine(3-).
115163	4.83147 3.566961 -4.3717217 -2.883555 -8.598334 -1.6417477 -3.280781 1.7851069 -2.2862709 6.8381743 6.5183115 -5.466529 0.3631115 4.6029644 -1.9967479 -1.5119394 12.459472 0.8939523 -6.809456 3.300794 -1.855629 -1.7188541 -5.768591 -4.008091 -6.0214844 -2.222374 2.2336287 11.29165 -4.0480304 -6.89571 1.113047 0.8800783 -0.13617966 9.926723 8.227557 0.3116374 0.9705123 -0.104807526 -2.111468 1.1395571 -5.24977 4.3779197 6.188457 -3.0697489 -3.9197261 0.13731481 5.1511507 -3.8078835 -3.6961708 0.4640115 8.310975 -0.6908421 2.7521327 0.5992233 1.6381885 7.0996146 -0.79411346 0.40599132 -2.2378085 -2.0041392 7.1975884 -6.1453676 -1.7177893 10.936226 -3.9933605 2.1129081 3.6487172 3.7229748 2.043171 0.68987525 -2.7810488 4.879814 -8.541226 -0.84753484 -0.1730819 -3.9858875 -6.1606936 7.74953 6.1973157 7.510437 -5.8801823 -3.876388 -1.0379562 10.258347 3.7413316 -4.382334 3.3240058 1.3647703 14.628649 -6.7478194 -2.8386428 -3.7848256 -1.1659514 7.3481283 -5.585117 8.499489 2.804865 0.05932945 -1.1386611 1.8097227 3.7425938 -8.496303 -4.58451 -0.67467153 2.093668 0.6753887 -5.4620137 -4.5059657 -4.1474905 10.72338 -3.6355693 -0.70745397 -5.596214 -2.8972175 3.9412634 -2.2387989 0.79719067 0.8511749 3.468796 6.226953 -1.1771176 -2.4928448 -1.9157637 -1.1415658 4.5833178 -10.897223 11.7801 5.0389466 2.9848495 10.682546 4.8080807 -1.1535398 -11.91108 9.627364 8.940327 0.3918913 3.2225058 3.8837893 7.1780024 5.735577 -4.3700566 -0.7093238 0.40238354 3.7553604 10.075256 -8.820273 -8.894536 12.302441 -3.8219016 1.103072 0.124976166 -2.7652419 -6.289131 2.6716428 -0.4129892 -1.5699886 3.0991619 5.2871046 7.8415504 -6.734184 -6.705567 0.07384986 -12.792609 -2.914175 -6.646317 -5.694169 17.251293 10.922802 -6.904794 -4.1009054 0.48767042 4.205936 5.9072833 2.467887 -1.1115661 -3.8281894 4.174311 9.167382 -6.39305 1.9112194 3.6872463 -0.22821496 -5.0856214 0.08795907 2.165835 -2.1264236 -2.487362 4.6616654 -2.095456 1.7204272 9.147495 3.8854377 7.702707 -3.763503 1.4688092 1.7340479 3.7817407 -1.4996697 1.7213551 3.9905622 1.7601224 -2.8997984 2.2355874 7.129295 0.08054268 3.0739818 4.1180887 -1.9047129 1.8395787 5.6579604 5.539842 -0.780958 1.4096131 2.129487 6.35622 3.994036 -1.6353285 -2.6738935 1.3549325 5.5615993 6.895667 -5.983934 -4.389597 -4.1337643 -9.899015 -3.7908149 -0.69055897 -1.2711487 -2.9627018 2.6566176 2.2684267 3.98109 0.13527349 -1.4222766 0.4460959 4.8646493 0.85428107 -0.63511086 -1.0712167 -6.089769 -0.51088464 -2.9570541 -4.125656 -0.38379392 -5.7362347 -1.2795026 3.9946294 2.4467158 -5.9088 -0.6508317 7.2792974 6.6059623 3.0328634 -0.8195993 -3.4300592 6.0112257 3.5339353 -5.128129 0.9327097 -4.1541705 -4.1991644 0.41947514 -7.2292504 -2.2335362 -3.3946545 -3.5570276 -0.20311174 1.0987464 7.0026503 2.5787427 -0.4005564 -2.0592663 2.0982318 7.683656 7.975981 -5.6178794 -5.76874 -1.0181588 -6.5731235 -4.937584 -10.019985 -2.8026164 -8.393007 1.7532471 3.5178487 -3.0349228 -2.3891852 -1.3731025 4.810002 4.5036287 7.570064 -2.8246908 10.445279 -1.0945268 0.0027633533 -12.038712 1.6004936 4.1642523 0.89661276 4.0201983	Pivmecillinam is a penicillanic acid ester that is the [(2,2-dimethylpropanoyl)oxy]methyl ester and prodrug of mecillinam. It has a role as an antiinfective agent, an antibacterial drug and a prodrug. It is a penicillanic acid ester, a penicillin and a pivaloyloxymethyl ester. It derives from a mecillinam.
51041	-2.6318161 4.33421 -3.9995568 -2.5625188 2.7824197 -4.0191617 -8.934004 0.23457983 -2.1093044 -3.448039 5.6212955 -4.0975466 -1.2696475 3.6135592 2.2452013 0.99180883 1.7779136 0.3819847 -10.320316 4.206541 -5.6944075 -2.9308136 2.7514808 -4.4528756 1.2673556 0.35139522 -2.868174 5.02574 1.4697223 -3.5871348 -3.0832825 -3.002958 7.194451 4.9722733 -1.5562655 6.6390038 2.4692817 0.5084904 1.3256048 -1.8510673 -3.795581 -2.2264712 1.9217925 -7.1093097 -0.9091933 -3.1730895 7.433452 -7.379463 -0.8118059 2.7400677 4.3414574 0.8028447 7.2492986 3.2572236 0.61800385 4.5335455 -5.846283 -3.6157048 -6.3143044 -0.4064134 0.18115288 2.2709203 0.7681003 3.6087823 -2.0671432 2.3201137 1.1569349 4.6450143 -3.3309247 4.5110145 1.925221 6.2215867 0.6711646 -2.5792878 -1.5372158 -1.3528442 -0.19752893 5.5271177 9.384554 7.5363746 3.4601462 -2.9369574 0.15292335 -1.555799 -1.5033138 -1.2022376 -0.23702559 -0.2739622 7.7618723 0.015645206 -0.24994186 -5.834657 -0.1893463 2.722043 0.48209667 3.2616675 -3.8958883 3.0056667 -6.9207897 0.9963692 1.4154508 -2.6337926 -6.1356735 -2.498024 3.3572416 0.955861 -0.37127626 -1.3317673 1.1807059 0.49427226 -1.1551776 -6.227228 -2.4743853 -3.4765697 3.447658 -3.3437095 2.973813 2.3206515 -1.9301327 2.973157 2.7147827 -5.648827 -4.5563054 -1.3125446 5.1077404 -2.318201 2.7801015 1.8218616 0.4575047 -0.33403006 2.2731962 -2.1221154 -7.6784835 4.979706 6.41706 4.7267866 -1.5389745 -3.8625202 1.3547906 3.350964 0.20007676 -0.45861435 -0.53700876 -0.28548342 5.340483 -8.899328 -3.0967133 2.4369931 -6.3341856 -0.38007456 7.174151 -4.0566945 -7.707315 1.2840879 1.8023268 -0.42550594 6.224442 -2.072858 -4.880329 -6.093684 1.7030916 -1.5808133 -5.482177 -1.4524703 2.8232813 -4.098275 10.912258 3.3631377 -3.7854898 -2.575213 -3.0617704 -0.9084695 7.3186855 -3.2018914 4.1501365 -5.21725 2.4825506 -4.8280177 -3.956562 1.09543 4.8747454 1.8554533 -4.544337 -3.5302956 5.331089 1.6971537 -7.764272 4.3091197 -2.097187 -1.0577936 7.634371 -0.24315766 -0.87742764 -1.8185167 -6.123623 -4.144017 3.2670722 -4.6960287 -2.496413 -1.9677982 4.3966694 -9.13613 3.8935127 0.7911567 0.8377018 1.3222572 -2.839283 -2.4040546 4.3110595 -1.5247672 -5.380058 8.739048 4.1514907 1.6527591 5.0185018 -0.2603655 -2.4635727 -0.17892975 -3.8549347 -0.7024985 5.3512583 -9.640043 -4.7118154 -2.9369228 -2.532567 -0.12039629 5.5899515 -9.263612 3.7683544 -4.393655 5.3039956 8.141773 4.4251347 -0.087302476 -2.0517025 0.6546735 0.14424254 1.1418622 -1.3337456 4.2902803 -1.1085808 -7.9045954 -2.040003 4.5308514 -3.27836 -2.3263762 6.211394 1.1710315 -5.899794 -0.49450588 0.8296434 4.8813195 3.8992958 -4.109825 -4.7779427 -3.1782124 4.586895 -0.30269665 2.2011533 -6.2505445 0.09625663 0.02070102 -3.776516 5.1096935 -6.668126 -2.9141495 -2.5115461 0.68675184 0.9553369 4.120605 2.862515 -4.536074 1.4312398 8.442583 10.134785 -6.474665 2.2739406 6.069233 -3.18288 -0.41525012 -9.125021 -6.5463505 -4.0159793 6.4136934 1.3422652 1.3182882 4.1110415 -1.7417331 2.8047864 -2.7103457 0.74131846 4.596878 1.7282699 -5.699803 5.759242 0.2842222 2.540132 4.819239 -1.0362935 2.4016824	2,2',4,5-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at positions 2, 4, 5, and 2' are replaced by chlorines. It is a tetrachlorobiphenyl, a trichlorobenzene and a member of monochlorobenzenes.
25245205	5.3992615 21.51938 -0.53987217 2.4420204 3.3596838 -24.297863 7.8683934 10.919898 11.000322 6.9498577 8.329869 -6.5450974 -6.865224 12.803423 2.583144 -0.65205413 7.281552 -1.6279202 -25.863768 19.357098 -13.9840555 -15.949177 -18.103683 -2.9722977 -15.383861 1.9264358 0.1819877 9.839367 -1.9493206 -2.6191542 -1.598688 4.6887727 3.9059565 8.379872 18.893784 2.4212513 4.0889244 11.18151 -2.5267801 -5.4190645 -12.000771 7.577593 -8.588963 -8.371528 -14.246454 2.2066686 5.2011347 -0.6502762 -2.1608684 6.2889624 16.27431 -3.4122915 9.761241 5.694816 18.320637 -3.7371855 -3.5616412 3.1221516 -13.631981 -10.810684 6.9771333 -9.622986 9.828899 19.202066 -4.39552 4.143986 0.91602355 1.8115072 7.224428 -0.3069976 0.5166151 8.167055 -19.923594 9.768074 4.0376396 1.4130409 -19.130913 10.94285 0.8967937 4.1170573 -3.053328 -8.188951 -3.35888 -0.8847765 -4.0001726 -1.2418085 15.736079 3.7977738 12.697531 -5.269386 -3.6212327 -2.9726577 4.3369007 -0.62771076 -7.246174 -0.7305845 19.19948 -5.5159683 9.719364 -2.1157568 15.350636 8.375049 -15.822008 -5.3121305 0.95781404 -4.631792 1.7071257 -0.026985943 8.555474 11.534007 -14.069326 -2.6996706 -1.4118264 2.593367 13.027087 -4.4881334 -3.3621671 -1.3789228 9.719442 5.6354403 11.428048 3.8887296 -27.615784 2.3709912 4.973156 -13.545908 18.216333 12.193472 -7.6118083 13.243338 5.891918 7.0861325 -14.236017 15.903741 25.27201 0.5179492 17.647558 -2.643333 17.978004 13.597799 -0.6099337 0.7266176 -1.5268214 7.2930183 22.623217 -13.47359 -4.8914814 21.969355 -16.253164 5.8807573 17.35552 3.9418304 -20.501863 -1.6884978 -2.8918803 10.531817 22.543842 16.948622 19.749989 -7.5721455 -10.988681 3.9266782 -21.298206 1.2764335 4.0045257 -8.525686 28.84175 3.0779479 -14.907232 -4.244056 12.920343 16.025963 11.8967705 -4.7548857 -3.2936301 -3.1763873 19.64412 7.457366 7.2798 3.6841948 -8.335275 0.5804188 -8.15755 -1.7871066 9.05452 -0.18809667 8.228952 -7.555548 1.5585862 -5.7934437 7.5182214 11.75157 10.105944 -3.5360096 -2.2579591 9.514029 7.632342 -2.0717125 -11.158753 -1.548788 -9.331308 -6.605546 14.745538 11.810144 11.084296 7.495092 -1.6990077 3.741034 8.707252 17.705086 4.9724646 -0.2075792 -7.0458813 0.7280709 -3.1154835 4.197939 -4.03456 7.767173 15.198553 -2.6181622 -11.84062 -7.8783636 -0.19366702 10.73682 -2.9444585 -14.324937 -7.9838257 3.7289336 0.8504061 -1.6497084 0.8728909 8.644152 -3.0247192 4.2885714 -6.392317 -3.04356 13.118673 -7.3903294 -9.027472 -5.9205446 -0.0671245 3.1044593 0.07441745 -2.9021842 14.019211 -3.493649 -7.6998982 -7.1453424 4.609241 -5.4722233 3.70259 0.69645864 -1.2765683 4.0821986 3.482535 8.699096 -4.1879416 -17.66294 -3.665614 7.4961643 -7.2849355 -4.3431015 0.8877629 -1.9876558 8.478269 -5.8727946 7.7416577 -2.623092 2.0077398 -6.819754 0.15998797 8.414017 7.2911687 -16.719654 16.79536 13.17477 -6.0106435 -20.007317 1.2607827 4.6784754 11.428055 -10.226882 -9.347394 -0.7358429 5.6119065 -15.446869 3.6708965 -7.177563 3.2856443 -4.7875557 1.4601538 -13.974553 9.585062 -4.9761286 0.80882066 -9.686772 -9.7981615 4.6544876 10.106283 7.2472305	5-diphospho-myo-inositol 1,3,4,6-tetrakisphosphate is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 2, 3, 4 and 6 as well as a diphospho group at position 5. It derives from a myo-inositol. It is a conjugate acid of a 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate(11-).
5282151	-4.6545124 8.001542 0.57226515 -2.9021783 0.97524667 -22.251421 -3.922726 2.3846421 7.962144 3.9065711 5.295797 -11.762016 -7.303578 18.48397 11.026412 -1.6470982 9.8619585 -5.3658524 -30.143518 12.548539 -8.644249 -16.257635 -6.319239 -8.812852 -4.322194 1.8669431 -0.39447513 11.685184 -1.3007278 -5.964201 0.9681097 -2.218295 7.076599 10.225977 13.949408 2.9386902 -2.19847 8.171861 2.2078958 -2.707463 -10.169993 3.1584353 -2.4994779 -5.989413 -0.20670849 -2.3037958 7.9996357 0.6053507 2.0000224 23.168413 10.951534 -1.8679355 9.911417 3.2640247 9.266391 2.8902714 -10.801241 1.8013941 -6.1547103 -1.9086474 -0.51212925 -7.937194 -1.4722908 4.5838585 -3.9638429 -1.1533275 3.9081213 6.7100782 -2.5249548 -1.9501497 3.9210048 1.6938798 -7.070661 4.5972376 -2.0317075 -9.269203 -18.23294 19.368206 7.146313 8.48749 -5.2451806 -9.63277 -2.4581654 1.2661163 3.924598 -2.4485435 6.853556 -1.579622 14.387144 -7.143408 -1.7668172 -8.345691 -1.407192 0.529021 0.9372294 -2.2583916 6.7461147 3.8917427 -4.4499483 -2.9787126 6.0629067 -8.205355 -16.876596 -1.8276726 14.368054 5.1681137 -0.55259705 -1.8787277 3.7887611 0.04340467 -10.640361 3.091324 1.891826 -2.2882094 18.877684 -12.112174 -1.6503806 0.85214204 11.112494 12.458679 10.725354 2.760898 -13.848501 -6.072336 11.656472 -20.120588 15.199808 11.478138 -14.567239 7.2062807 1.9507321 4.4180145 -15.657022 10.70037 26.166418 9.441433 1.884711 -6.8287125 12.931863 17.627005 -8.443577 -2.6545668 1.5189769 8.05161 26.016352 -9.182369 -6.661008 11.71486 -16.555017 1.382973 16.019241 -0.8622434 -21.136278 5.479973 -5.5198092 6.329648 18.949911 7.1875424 11.558482 -12.168965 -14.417233 2.448333 -6.227357 -4.1231546 13.180741 -4.686407 31.66737 9.67149 -9.208891 -5.940943 5.1165533 11.195023 11.785311 -3.9467647 -0.2665106 -0.37072584 11.608469 7.7711387 -5.5949297 3.8482795 -3.5353022 -1.3003378 -16.438604 -3.5521228 3.452543 -5.4800806 -2.952844 -2.802225 2.0713487 0.775256 9.89628 2.8274162 1.4892321 5.7073965 -7.100528 4.1557684 4.5479045 -1.5074307 -1.164323 -0.7790803 3.2177172 -9.945567 5.6384625 12.45352 2.6510425 -1.0638392 -3.3924155 -1.9300487 5.47418 7.6875815 -0.117244184 5.1089325 -5.4366007 -2.78567 -0.8738774 7.5673704 -1.6030596 6.5193334 1.169129 -9.424165 -0.14786223 -11.747278 -4.8640985 3.6400375 -8.533417 -9.253915 0.28699914 -2.5960119 5.7952113 -3.3736482 5.586444 10.652761 6.181732 0.52755487 -7.2699723 -0.53849876 5.722041 1.3313054 -9.466232 -7.781264 -2.62907 -9.161857 -8.004701 -0.72336745 8.874442 0.31041187 4.65821 -5.734645 -4.3541617 -0.7012149 4.397947 9.28792 -1.3748076 6.414252 1.606975 6.1190248 3.5245755 -17.156635 -4.0887384 -3.2377813 -6.277619 -7.660553 -3.7120237 4.798982 -7.405631 -2.627758 4.129821 3.7352417 7.681185 5.695007 4.9982967 -3.4899373 -0.69799596 10.891168 20.346033 8.246611 4.2781568 0.887186 7.2940288 3.4896548 -8.538581 -9.89264 -3.3880243 7.1540914 12.014489 -11.086244 -2.1916418 -4.4831285 16.59533 5.310522 1.670678 -3.623075 19.502237 -3.3572628 4.99172 -14.018547 1.8743463 -6.449989 7.4284005 6.0232353	Vitexin 2''-O-alpha-L-rhamnoside is a derivative of vitexin having an alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has a role as a plant metabolite. It is a C-glycosyl compound, a trihydroxyflavone and a disaccharide derivative. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-alpha-L-rhamnoside(1-).
136273291	14.280662 38.275505 -6.134338 -0.6797452 8.473984 -40.536808 -10.678197 27.780842 26.155888 15.026541 19.340694 -30.251299 -5.6429014 41.699276 8.268591 -4.812256 15.77583 -1.20084 -63.578247 28.499487 -21.844666 -26.527544 -36.60777 -11.785607 -26.734589 -0.06364522 -6.8864884 27.193752 -2.0675957 -24.686436 4.1455 7.983556 11.1023655 18.625753 36.70045 4.4542937 5.309449 22.42459 -0.023395821 -17.024233 -15.144535 14.330082 -2.0289888 -11.946022 -23.121214 0.28863317 11.182999 1.1287689 5.5035467 11.174352 26.292845 -14.850392 14.239891 17.8269 20.387888 -12.840883 -6.586216 -11.678371 -22.120365 -15.128941 5.4389744 -7.483686 12.497943 23.355919 -16.75891 -1.9580512 1.3944966 12.652812 8.863124 2.156194 2.0561547 6.8537245 -29.78246 8.159445 -0.80222356 2.9698741 -30.880533 27.997328 14.7634535 14.971713 -9.205863 -20.377115 8.963166 14.805849 -9.760496 -3.130309 28.973116 6.452312 23.87769 -25.323658 -9.673906 -5.292368 8.420575 -1.0569984 -13.9293995 3.2203538 20.701748 -7.3142843 3.2021074 -6.2524304 6.0888968 -0.13052583 -33.007957 -2.9268925 17.28604 -2.7443614 12.521929 -9.73928 5.2123218 28.60293 -22.34641 -3.847885 -4.58978 -6.8891816 36.055267 -11.500169 0.7607976 0.17248769 29.856348 18.061697 28.18309 -3.1882648 -53.099106 -4.310638 26.097147 -32.622974 49.612534 17.827957 -7.4323077 28.280512 14.787889 8.3705845 -38.641502 33.644924 56.001682 5.182619 25.778639 0.90444666 31.889347 38.717 6.4198494 -8.706725 3.4857488 20.726696 46.161293 -14.620225 -14.0505085 47.528465 -36.604065 5.918715 31.658049 4.910328 -53.997185 -4.1571565 -10.548376 11.651526 40.41311 30.720768 27.976196 -20.502796 -19.745785 -6.7657337 -50.623795 -7.979612 5.65547 -26.763695 60.67948 18.235897 -19.628761 -9.905981 12.334524 1.5086887 30.953402 -16.76796 4.655673 -7.5427747 28.833094 9.485249 17.071217 16.855087 -5.843132 1.3550781 -4.030035 -8.980097 26.779846 -8.41432 0.16704276 -10.3049555 1.4448991 -13.330638 30.17008 6.808687 0.921208 -6.6017714 -12.043999 17.190102 -4.863982 -15.914278 -10.484814 0.43770123 -1.2930677 -18.08646 19.053663 22.453344 17.589972 12.511537 4.5300303 -20.637836 18.322445 21.7983 12.780949 12.324946 -6.752527 21.494026 -1.8881639 21.71337 7.7453146 17.97656 4.924613 -13.173411 -9.288877 -42.15664 -13.780519 8.136064 -21.43164 -26.441801 -10.025998 -14.295731 9.995773 -15.914132 1.5461092 18.944767 0.9657446 3.4825728 -10.866445 2.923182 26.648605 -2.3698697 -3.4333794 -11.992081 4.7565393 -21.268068 -15.354364 -1.2491312 14.389644 -5.9597483 4.988977 -12.037278 -2.5230346 -7.0796514 15.748123 15.580671 9.691866 -0.06997943 1.1160616 22.89703 -2.7144957 -41.670105 -11.6186075 -6.5715322 -12.576985 -7.9115024 -9.974621 10.216644 -1.532594 -10.524051 6.4366508 1.1052483 -0.29856515 1.5907614 5.716711 15.094061 15.208597 -13.837111 39.39798 8.045118 11.110707 -23.257433 -2.0349555 4.293923 9.099511 -22.257694 -9.309723 3.7922897 8.93063 -32.333145 -4.475254 -14.070753 11.322978 -11.558829 2.2454052 -15.266608 33.774857 -13.261892 1.3482815 -23.756304 -10.254918 7.274477 -0.5826234 11.775329	Poly[d(Tm(5)C)].poly[d(GA)] is a double-stranded DNA polynucleotide consisting of in one strand a repeating unit of thymidine and 5-methyldeoxycytosine residues, with in a complementary strand a repeating unit of deoxyguanosine and deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(Tm(5)C)] and a poly[d(GA)].
9906026	-2.2946348 7.256686 3.2428906 -0.32101685 0.106386796 -17.519659 2.1830912 -1.6465684 10.531837 2.8851712 -2.1001866 -5.2173834 -9.43132 8.01454 4.102191 -0.68749636 5.121305 -7.273335 -20.961218 9.343154 -4.5832195 -12.728113 -7.8458824 -3.5984743 -8.377637 3.1768916 2.159987 3.9904234 2.6684608 -4.28236 1.2548324 -0.7351326 3.3268979 7.7830234 15.564862 -0.38634193 -3.5995483 7.2436957 2.2167766 0.6735461 -10.571798 1.6428547 -2.1879623 1.0788512 -2.9738822 1.3868726 -0.7176312 6.235608 -1.3729582 18.253946 5.75923 -1.8070465 7.9518 -0.5831003 12.811054 1.0002629 -3.6912987 8.390961 -2.5249302 -1.4524169 4.092837 -6.81441 1.0269253 3.991254 -5.485144 -0.39912286 2.460362 4.462052 -2.7994514 -7.6961837 0.8552737 4.314931 -6.937942 3.3282862 1.0379841 -5.536134 -12.753304 9.942508 -1.0435365 1.3324556 -5.980013 -7.2393837 -4.4206467 2.4666722 3.5098581 -1.0440743 8.295938 1.4776497 5.4116063 -2.8721461 -0.30211368 -2.2300355 -0.8684826 1.7824829 0.03338249 -3.5661058 7.2621737 3.962858 -0.25095057 -3.5293193 7.518275 -0.58656305 -11.692898 -0.2578176 9.262671 3.3279724 -0.37406117 3.5782063 1.7541738 1.8588638 -6.2483315 5.235443 5.253193 -2.2470024 12.086473 -8.733244 -3.0826745 4.8416166 8.650492 6.434504 7.9395585 1.8027393 -10.29062 -3.283162 3.1331482 -14.90685 11.82356 6.6854362 -11.970006 6.7055874 -0.94282556 3.8267655 -8.708045 10.785547 18.750397 3.8073099 5.044143 -4.109268 11.891947 10.991037 -6.9112287 1.0378253 4.1172805 1.9474524 17.954624 -4.2143025 -7.633246 11.739362 -10.216746 2.3697486 8.814575 3.1318188 -8.230403 3.272317 -0.068707295 5.0368013 16.106413 6.878976 15.27565 -4.4047174 -14.246818 1.9680362 -5.685818 -0.11899116 4.052963 -2.0802448 23.861898 5.118218 -7.554562 -0.86468506 6.6634164 9.466614 6.6088247 -1.790719 -1.5253931 2.2085042 8.172493 9.115151 -2.3970923 0.45520544 -9.660069 0.9538059 -8.555421 -0.10951023 0.51423186 -4.4985228 4.575219 -7.642793 1.7497491 -1.4679046 5.7533464 4.8162417 2.2160285 5.228155 0.5196045 7.062612 1.5243373 1.5698893 1.1440828 0.96685225 2.4026246 -0.33207262 4.7601233 9.8721695 4.135043 -0.17736983 -2.482926 0.9683655 1.0058767 7.285573 2.6898139 -0.55995536 -6.9113073 -2.2630582 -4.2063355 6.149095 -2.151235 1.3472692 4.193746 -6.3009553 -1.6619707 -2.923954 0.50989914 7.890569 -1.8894358 -9.399092 -7.7809615 1.7348629 4.9849553 2.003621 1.5600146 1.5245055 2.5250044 3.322112 -2.9853714 0.46072757 9.472444 -0.20036462 -9.783115 -4.6371765 -4.6537347 -2.5265996 -2.0685487 -0.3774503 7.653179 2.5428941 0.06972034 -5.543099 -1.5594103 -2.4915524 2.6250112 2.4127102 -6.3783207 6.1506014 7.182924 8.064899 -0.50677174 -12.094709 -5.608515 4.257669 -6.8499126 -4.188081 2.5046425 0.6089917 1.3599215 -2.405555 7.041507 3.160726 7.286307 -0.8234921 0.42298234 0.95150906 -0.26299402 1.000969 12.404543 12.958911 -0.9452266 -5.728793 5.930451 4.518823 1.7174262 -3.500319 1.3687742 -1.1267022 8.234395 -7.009425 -5.275235 -4.541589 9.147117 3.7377076 2.0058467 -4.8831525 14.787849 -0.81615555 2.6014833 -11.678878 -0.9299859 -3.9668484 7.8017564 2.5154514	Fagopyritol B1 is an alpha-D-galactoside that is 1D-chiro-inositol having an alpha-D-galactosyl residue attached at position 2 via a glycosidic linkage. It has a role as a plant metabolite. It is an alpha-D-galactoside and a monosaccharide derivative. It derives from a 1D-chiro-inositol.
12136679	4.275011 6.539759 -1.267935 -4.6595287 -6.53613 -6.889963 -8.280328 0.71496403 4.15513 6.6315217 9.558228 -4.9039907 -0.36851245 9.230025 2.5165613 -0.034937367 10.404925 -0.09152558 -13.182717 3.5537958 -1.5958843 -13.649243 -11.376011 -0.84356713 -9.033257 -2.252322 -1.0013587 15.49757 0.43101376 -7.2904124 3.8875532 -2.8324966 -2.353576 4.8821692 11.05731 0.059515413 -0.52447563 7.45938 -1.3101012 -2.5624373 -5.8732924 5.0283523 10.237101 -6.549454 -1.1445297 -5.2209506 0.5821669 -0.31531155 -2.3519585 6.6656985 10.372688 -5.582362 5.093896 1.4835012 4.3044605 5.645042 -2.511868 4.8616505 -2.3181548 -0.97445184 5.6119223 -7.475222 -2.6208918 14.738371 -3.1815414 1.2427046 6.1778307 1.2115427 5.0647893 -0.5175328 -4.2274203 2.281346 -8.277437 1.6360791 1.2770956 -1.2255882 -6.7066846 14.759874 4.202486 8.161114 -8.171956 -1.2538139 2.2847571 9.107654 1.3415205 -8.601636 6.575929 -3.7161787 18.46215 -5.0893793 0.9981976 -1.0411435 -3.4426758 1.9541314 -6.634651 4.7467074 2.8242204 2.5673454 -3.2891748 -3.2795727 4.2275705 -9.878531 -10.062252 -3.5490267 5.2219357 4.545006 -4.35631 -10.879207 -3.8650692 9.946518 -6.240749 0.3642667 0.035869427 -0.5520993 10.880104 -4.447202 -2.514899 1.1206313 7.339259 8.002129 1.1834733 2.6674335 -4.115997 -1.2876155 7.1840487 -15.406302 12.645194 7.5047 -1.5767148 9.306337 4.2006288 3.8077517 -12.09293 6.8974338 14.180989 4.9161506 2.7041802 3.3209054 12.727059 8.722461 -2.6705024 0.61736536 -2.4085782 3.8537018 3.3562772 -12.428355 -5.4444575 6.111551 -6.6092615 -2.1121137 -3.5119321 1.2007209 -10.60335 4.1064343 4.6420994 0.13254572 8.094954 6.4369845 9.431164 -5.3065786 -8.497991 2.67753 -4.1149373 -8.2713175 -6.6489415 -2.0536523 15.446435 6.6808043 -10.722773 -0.93325037 3.6786323 9.340716 1.1293555 2.6597474 -6.4118657 -4.2767763 2.4721055 7.625897 -4.982837 -1.4679496 -3.1712914 3.2316206 -12.539173 -0.036668003 2.441107 1.315071 -6.537682 4.9473915 1.6886581 1.7974818 7.7893305 7.101247 3.0564966 -3.0147958 4.9693193 -1.6540428 9.187076 -0.10525274 1.4368205 4.8537617 -0.56213933 0.46023273 2.4968567 9.940025 3.1806078 2.5833733 6.3029675 0.84294623 3.6446362 6.8199177 2.3037088 -2.7849867 -2.1067615 -8.778388 1.1404052 3.9118025 -1.299568 -3.5144792 1.7217596 5.0289383 4.5048814 -3.4251852 -5.0330396 1.4455323 -3.1946318 -5.877607 -2.7587347 3.1903887 2.2736435 4.9127874 0.8854141 2.224392 4.382977 -3.7188923 3.097338 4.3217664 3.2160628 0.25931126 -5.7912936 -8.175298 -4.343546 1.4301388 -6.7467856 1.7675974 -2.206063 -4.9238405 -0.27251935 3.0332227 -6.9911394 -6.1354065 4.331543 1.4659896 -1.233769 1.985122 -1.3911922 4.2832727 2.3275733 -4.1249094 1.9306278 0.56097895 -5.6785884 -1.1880428 -2.5450141 -0.04483515 -3.4000025 -2.6339595 -0.76588035 -0.976475 5.4694676 -2.3970258 0.58492565 -3.4082484 -2.274775 8.68055 10.475137 -1.128601 -3.6657815 -0.4517776 -3.476336 -2.5877848 -12.017889 -4.2057056 -2.5624352 4.65806 2.3986402 -5.9820495 -7.3741097 -2.4660742 7.880923 3.8614182 6.313373 0.6165552 13.910635 0.9550531 -2.3218353 -15.484686 1.937708 -3.313743 1.4095643 8.264351	Ajugalide C is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide.
6913738	1.5783844 5.0427012 1.0330956 -9.045394 0.22723588 -6.431594 -1.9399452 6.597694 -6.333875 3.9463532 5.522096 -9.016702 2.3845255 -3.5855885 -1.6256227 -5.7531323 0.839235 4.85123 -10.175127 1.321641 -5.5686502 -5.6492825 -0.7736963 -13.675625 -3.053066 7.302049 2.8511806 8.769557 -6.7634616 -8.270396 -0.33446312 -5.8501573 0.50626117 8.361571 7.439394 7.752077 -3.9608316 13.386838 -0.9626471 10.239664 -2.3617396 -7.388988 -0.7096096 -2.1473608 -12.482945 1.4758991 -2.249281 3.987833 -2.6183023 7.3411555 7.56789 4.620551 6.011396 7.596284 5.5321145 -5.876685 1.484294 -0.29330957 1.4961821 -3.9376707 -0.64539075 -10.588826 2.8178742 12.681403 2.240637 2.5216606 1.7116865 -0.29733795 4.4333444 -2.7451246 1.9740933 0.6842528 -6.536421 4.448097 -3.2953672 -0.31520858 -2.9062798 5.003524 2.1119702 2.8482077 -8.310226 -3.725071 -0.14170457 8.889891 3.488531 -2.1040232 0.47633487 4.195532 11.488447 -5.512261 2.12883 6.1177535 5.8961287 1.4163154 0.16799885 -0.6784434 1.4725438 -1.0826999 2.2120922 5.7961125 4.5149007 4.1784873 -6.7716446 -2.916441 -7.7237334 4.295065 -1.1207496 0.9225883 3.1800644 9.4694605 -6.179456 3.465453 -9.885397 -1.6100934 -0.61430895 -1.3008814 -1.2421827 6.292964 5.4647827 10.935792 10.84808 2.854865 -4.8133316 -1.2551838 5.066378 -14.844832 9.515354 13.336173 -1.4099587 6.8772235 12.807681 -5.6623163 -5.507774 5.231791 8.278472 -3.3311338 2.5121002 1.8062205 17.429441 0.2332072 -5.623765 0.83891565 1.6805753 7.2953224 12.072516 -17.551699 -5.751348 10.313678 -9.349394 1.4192754 2.093207 -1.7529817 -9.160616 3.6672933 -3.958722 2.8226666 7.7353783 9.947574 15.954137 -2.0965972 -14.184255 3.2930815 -5.400835 -8.024816 7.0375237 -2.2986186 8.338913 10.187873 -6.60932 6.3316226 2.9362445 8.6261 0.18365513 2.404109 -2.2888618 -1.1476023 16.081696 7.5512896 -13.421342 -13.705277 3.8976545 -0.3730564 -6.735932 3.5888994 9.131981 6.0175004 -4.132363 0.53855294 5.2579384 9.634764 5.1831975 13.682953 -0.87148505 -2.97399 -1.2235718 2.4065595 3.6706648 7.3460236 5.7046156 0.48140228 -7.9732857 -0.7869627 3.573891 5.0076966 -0.0599668 -7.8856373 2.9243872 0.872216 2.627975 2.1305928 -3.2222683 1.1252255 5.1904783 -9.733842 4.354848 -1.8778701 -8.860035 -4.020598 9.823789 -3.1373162 -3.385236 8.628869 -7.701396 6.385866 -19.076063 3.0771775 -5.656751 2.697832 -7.8483963 7.316305 1.0726838 1.71922 -7.528095 -5.434562 1.4782495 1.6363451 11.320625 -0.29632187 -5.4480653 -0.2787863 -0.5833136 -2.1265304 1.500559 -1.830871 2.7743192 0.5100286 1.5949026 -2.4437625 -6.0384197 8.120484 9.524312 0.017130092 -2.2255917 3.4299514 0.48321086 -3.6142511 10.261804 -6.7112837 -5.8569646 -5.3466687 2.4036958 -8.202578 -2.2018223 -3.3055494 4.144038 0.9086833 3.3556042 -4.9771037 8.975508 -5.0654545 -5.831302 -2.5560117 3.5842946 5.0619874 1.9882584 9.813137 -4.527704 -2.4837704 4.397822 -4.966042 -8.268714 1.8436685 -0.98500013 -1.7065021 9.451489 3.770166 1.5332887 -1.4796984 7.909644 5.424906 11.450019 0.20656748 6.9013634 -1.4021536 2.059137 -7.499767 5.774585 -0.27694014 6.158803 5.316799	N-oleoyl-L-glutamic acid is a fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamic acid. It is a N-acyl-L-glutamic acid and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-glutamate(2-).
25245358	-0.10193539 1.5203692 0.60084605 -2.7989933 -1.4822413 -4.1142354 -0.54053605 1.5235244 -1.6772746 1.3082628 2.903495 -2.4775252 0.3515037 -3.3291972 -1.5939968 -2.6607559 -2.0219216 -0.6753954 -2.6653218 1.0384444 -3.6343763 -2.713157 -1.9981691 -2.5760381 -0.56161547 1.3387061 1.6150751 0.5137775 -0.54981756 -3.23745 -0.681787 -3.3137925 0.28746477 2.7131505 1.7160997 0.64610296 -1.058248 1.2014484 1.9398766 3.8092935 -2.1811318 -1.4049437 -0.774626 -0.20799483 -2.703591 0.7029015 0.018139362 0.69816136 -2.4059427 1.9015985 3.6817918 0.2413641 1.130931 1.8631756 1.9506943 0.22032711 1.7097278 -0.63953584 -1.5259852 -0.5487632 1.000004 0.020217553 1.3570125 0.188267 -2.7148361 2.5115247 2.2273402 0.90385926 0.23682186 0.11089716 1.0995582 2.600679 -3.4588916 -1.4422061 -2.8102062 -0.45218083 -2.208291 -1.1324041 -0.30796668 3.6014 -2.6451173 -3.2011325 -1.9807736 2.211395 1.9962997 -2.0342176 -0.492459 2.4020474 -0.27001673 1.9759834 -0.9849845 0.68766415 -1.5986907 1.8148365 -2.179932 0.58616143 0.8610513 -1.1725352 -2.0779388 -0.43434778 2.0523627 -0.017036185 -1.805896 -1.630246 0.08208904 -2.1942651 0.13845849 -1.2123926 -0.6176673 1.3745611 -1.2220848 -1.6886977 -1.7670933 1.2837241 2.5819824 -0.46567488 1.8061354 0.4113516 1.6196119 1.2406417 1.3769187 -1.5222211 -2.197224 -0.83171314 0.10805765 -2.191623 3.8487737 3.83016 0.4725485 -0.05872421 3.465323 -0.045646265 -2.573975 2.5016842 1.4751925 -0.16765651 -0.03848988 -1.0555755 4.53859 -0.19958888 0.5762695 -1.3858526 1.2678727 3.0321715 3.7191913 -2.292629 -0.19972226 2.855104 -1.1318768 0.05096718 0.5795673 1.0581508 -2.0586355 -0.811056 0.7637442 0.014347509 3.2535312 0.43972516 1.2780886 -0.8992487 -3.4386811 0.18708909 -0.4029969 -2.1982255 0.9434624 -4.4070415 3.963337 1.4994832 -3.0890472 0.8616818 -1.2173496 1.6869347 1.1297204 -0.28330803 1.4066492 -1.4858389 3.131804 2.6118517 -1.155161 -4.6100187 2.6803129 -0.07636444 -1.8955401 0.995161 0.59080434 -0.18224272 -2.3268602 0.3722035 1.8888087 2.082073 3.9576101 3.7023458 0.76695496 -0.98096544 -3.216349 1.1949732 1.6384065 1.2512368 1.4757156 -0.45690507 -3.1304846 -1.0341792 0.7170519 2.351602 -0.8785456 -0.8262116 2.1493046 1.4756887 1.2920746 2.288936 -0.13928282 0.09243423 -0.16142261 -0.34770137 2.34445 1.1330801 -2.8610396 -0.440741 1.2633046 1.5738984 1.2754961 0.58728296 -1.6457603 1.096483 -3.4822078 0.010993376 -0.8162014 -1.1021444 -3.2240343 2.3317819 -0.9562693 2.011767 -3.0242467 -0.27786914 1.8082683 0.6517757 2.0898144 -0.6971514 0.47734386 0.8742342 2.8330886 0.6684282 -1.2895948 -0.48611295 0.12907495 -2.6744838 -0.3998656 1.2993397 -2.1160252 1.1480279 3.2471604 0.8306053 -0.08095199 2.7639947 -0.62309325 1.4838142 2.2049706 -3.0223734 2.031315 -1.0501827 1.059977 -1.729635 0.23008913 -0.35184842 0.681079 0.7762765 1.0551771 2.019756 3.6947665 -0.9322389 -1.999339 1.0343783 2.3617783 2.3447604 2.3524022 -1.5885286 1.2844316 0.4284535 -1.9183702 -0.8902587 -1.0083781 -0.9312071 -1.1973071 -0.4835407 2.8394103 -0.7298005 -0.22851479 0.73056686 0.84288746 -1.2127895 5.2438035 -0.68123305 1.2071837 -2.1006286 -0.13447961 -2.4380035 0.093106925 0.34767368 2.631143 1.099603	2-ureidoglycine zwitterion is the zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 2-ureidoglycine. It is a member of ureas and an amino acid zwitterion. It is a tautomer of a 2-ureidoglycine.
333293	-0.5731646 3.679891 -0.6255419 -6.480755 1.8794217 -8.616338 0.19902056 4.2302074 -4.2794104 2.1477382 3.3584251 -6.677979 2.0956209 -4.529129 -1.4656277 -5.720934 -1.356554 -0.84368145 -9.327579 6.7720313 -6.6820683 -6.154727 -5.2056823 -9.463811 -1.8050265 5.488654 5.061821 3.5806732 -5.456981 -7.686414 -2.1597137 -2.6134403 1.7950172 8.499239 2.5479774 6.008007 -2.4804957 8.097402 2.336458 9.548793 -3.4421694 -0.9501288 -0.3362615 2.3983507 -10.117625 0.3800035 0.7068372 0.9080223 -4.0871887 5.331245 5.6552625 2.838214 1.4692966 5.8681326 4.5495415 -1.1359603 4.788394 1.0068257 0.014776766 -4.2694697 -1.9745294 -5.8709617 6.593753 6.981771 -6.1809254 3.221644 3.216058 2.7520242 -2.3900752 2.325407 3.6951509 5.446819 -6.092059 0.40027544 -3.9458253 -0.28678694 -4.487001 -1.3908443 -0.48194325 5.0052495 -8.130739 -4.22131 -2.2722106 5.534892 4.9360905 -3.9089742 -2.4189382 5.0312366 2.8672032 -0.28186783 -2.122285 2.3167267 -0.3285445 6.5137906 -0.9730642 -0.6992912 1.2866066 -3.5664217 -2.8069348 2.2802436 3.6259356 3.9752548 -3.299977 -2.5039554 -1.175987 -2.5188417 -2.2274556 0.6335164 -1.6196191 4.825537 -4.5438585 -3.5771894 -6.4876037 0.47822776 -0.76888764 -1.91435 1.9130027 3.1212397 1.3951967 6.2078953 2.2219784 -0.6150745 -5.412277 -1.6468866 2.8169134 -6.140714 9.102905 5.7540627 -2.289226 2.1902075 9.100476 0.70326984 -3.0452719 5.8479686 6.7285914 -2.4270995 -2.6227088 1.163897 12.204782 1.8079776 -0.627049 -1.5317605 3.3241389 7.109049 10.250978 -9.037003 -3.2321734 7.2124615 -6.072781 1.300283 3.878344 -0.8630059 -3.5334163 2.6023576 -1.2757416 1.5077534 6.087618 5.8984303 5.5434914 -3.9983509 -9.7453165 0.71607554 -3.0557308 -5.428353 2.4117737 -8.123036 11.046861 4.8349795 -3.967173 0.26333788 -3.8576636 2.0187032 3.1798415 0.24392512 0.30457252 -1.796729 13.289983 6.2150044 -7.4912987 -9.035211 6.005544 -2.2874036 -5.4022985 1.6965313 6.7150564 6.021742 -4.091437 -2.5272803 4.895959 4.431513 7.320553 5.793378 2.0677433 -5.351349 -4.7099304 2.3533366 2.6223967 3.0272434 3.852414 -4.1173453 -7.212685 -4.2555423 2.0563767 4.5838404 -1.8708286 -2.0487802 3.949965 1.6813209 4.9701633 2.371248 1.1876404 2.7724419 0.71039957 -1.6831249 4.5522804 3.2368195 -7.682946 -1.1395364 4.024002 1.3411903 -1.0244019 6.4712486 -4.1966763 5.520651 -9.835402 0.99300903 -3.474075 2.7018886 -7.071828 4.6387477 -0.21874154 4.3758345 -7.1546965 -5.441184 2.1955395 3.2703621 5.624919 -0.7325949 -1.0534457 -1.084732 4.884638 0.5206138 -0.34813437 -1.3741134 0.9704968 -4.618685 0.88074833 -3.478757 -5.4000573 2.2228992 8.987065 2.9868453 -1.8375713 2.3653867 -3.8678606 0.52788854 8.98704 -5.9820805 1.2906251 -1.2488436 2.0288093 -8.093501 -2.1434667 -1.2545868 2.6980822 0.67059207 8.098346 4.131472 8.327815 -3.2790742 -3.5184026 1.2054697 6.596918 6.2897053 7.3273387 -1.3708572 -2.1862135 -0.31293482 -2.3556201 -2.6516778 -5.551665 -0.814271 0.683751 1.615394 6.8923388 -0.41293353 1.1426221 2.3465784 6.2686477 -2.7427163 12.948218 -2.6884475 5.5209846 -2.4174583 -0.7620394 -7.4311914 2.0432963 1.5653632 6.828123 2.756689	Cys-Gly disulfide is an organic disulfide obtained by the oxidation of two Cys-Gly molecules which are then linked via a disulfide bond. It is an organic disulfide and a dipeptide. It derives from a cystine. It is a tautomer of a Cys-Gly disulfide dizwitterion.
4398214	-1.3471823 3.3731697 -0.9030938 -2.2302246 -0.029760562 -5.6631455 -3.9887707 3.1271029 -2.7955985 2.1692348 3.5301325 -3.005798 0.47915536 2.6556566 2.6591597 -1.7489647 0.9906911 0.6945151 -4.4030085 2.3813417 -3.8905535 -1.483882 0.44281772 -4.333995 1.6285021 -0.5243399 -1.3090558 4.0844684 -1.682885 -3.9144034 -1.9263103 -2.7954535 2.0727458 1.8183146 -0.93647873 2.9859083 2.1356447 1.1295037 0.36071378 2.168958 -2.6042383 2.4827769 1.964818 -2.525175 -0.8220904 -1.1201737 5.497335 -2.6726577 -2.1447477 1.259019 5.4305916 0.08921294 2.292648 2.2978463 -0.82155585 -1.2217741 -2.761844 -4.0617924 -3.44627 1.1102482 -0.16563177 0.047631174 -1.0211855 -0.33192742 -1.5017751 1.7839887 -0.5613495 -0.2765788 -0.8112132 1.4961888 0.54418516 2.1029701 -1.2306137 0.16748148 -2.588361 -0.9269062 -3.0850914 2.35147 2.875584 4.169683 1.7253855 -2.8532696 0.9313723 -1.326571 -1.433181 -0.97727907 0.32056862 -0.8317021 2.8713422 -0.23293665 -1.2773641 -4.1291714 -1.2027225 1.5531052 0.14342122 0.7229036 0.4042223 -0.43759957 -5.2991633 -0.54927665 -2.6715825 -2.6920578 -2.5206165 -1.6248238 1.3587977 -0.14338759 0.044849597 -4.551209 1.195452 0.41283348 -1.0534725 -2.756598 -2.820107 -1.2991138 5.0341983 -1.8935435 3.386562 0.16617419 0.8023428 3.2632258 0.91699004 -1.9556844 -2.8651628 -1.4446743 5.189588 -3.278669 2.3405895 4.4811482 0.73006195 0.20856597 3.376071 1.5279558 -5.0568547 0.48946708 3.3789089 2.8276107 -1.9049857 -4.222441 0.19458011 3.1025572 -1.0713694 -0.5459417 -0.5405658 2.739899 6.2944956 -3.0044472 -0.11139768 0.75954485 -3.2112203 1.3555431 6.01295 -3.6995492 -7.383806 0.5275771 -0.65134287 -0.14926699 1.7839297 -1.4228745 -0.057670265 -4.7374897 -0.5939049 -1.0198896 -1.8560461 -1.7289463 3.5769696 -3.1255488 5.889849 1.8758587 -3.0224476 -2.213636 -0.17020853 -2.1644745 3.7690692 0.12201669 2.7773173 -2.6659973 2.4019482 0.11414698 -2.9534929 -0.7464221 6.4192295 0.105700865 -3.9402905 -0.45796865 1.7157055 0.088136375 -5.6787395 2.0128016 -2.0464349 0.66786367 6.072126 -1.891114 -0.5821581 -0.8595251 -5.038041 -1.932199 3.1040363 0.4825101 -1.5360042 -1.7518265 -0.51830685 -6.9492593 1.0624795 2.9761715 0.096549526 1.2762355 1.9668218 -1.3725371 4.8551383 3.162137 -1.18528 4.341235 0.85808134 1.0730635 3.9888132 0.9410224 -2.6128466 1.2288021 -0.2553512 -1.8116665 2.3599608 -5.0385923 -5.373737 -2.6407976 -4.8060384 0.71813786 4.313784 -0.80773115 0.47902828 -2.3361847 1.4307154 6.7936416 0.81945497 -1.8237811 -1.6175206 -0.24059579 -1.6058912 0.00086325407 1.7451413 -0.61914825 0.71820194 -3.0468242 -2.6800706 0.017348543 -1.095802 -2.3301787 3.140527 1.4125571 -3.8853312 1.6824785 2.2499437 4.5123396 2.85367 -1.1651193 -3.5621989 0.8665459 2.6840098 -1.8229539 0.8642577 -4.8968735 -0.8103297 -1.5197859 -3.176447 2.2136474 -4.5788584 -0.6312562 -2.4647467 0.96463966 0.9874781 2.8641906 1.5350724 -0.85660726 2.3177717 6.7128916 6.556761 -3.073298 3.0138278 3.716482 -0.5403877 -0.06619394 -4.443226 -4.921662 -2.6892643 4.3522625 2.0524523 -2.1622531 3.5094085 -1.1780643 2.4781427 -0.78379124 2.7308867 1.4907594 3.6861882 -1.8035104 1.3052894 -2.7345269 0.65587866 -0.17230934 1.4333297 3.2812462	2-naphthoate is a naphthoate that is the conjugate base of 2-naphthoic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of a 2-naphthoic acid.
68340	-0.5697357 1.7515757 -3.3717704 -0.35158437 2.1704106 -5.749593 -4.0490317 1.6243862 -3.0928414 4.7226086 3.5884676 -6.4145107 -0.94231266 -1.1037331 0.9028166 -3.631644 0.25956404 -1.8757108 -6.9092093 2.4179013 -3.360091 -0.29663634 -1.8241377 -3.023915 0.14636882 0.36998028 -0.35300255 2.7228572 -4.819862 -2.799232 -1.9748977 0.76580536 -0.82644296 4.137186 1.0535364 0.3405159 -3.7621653 2.9243605 0.32640272 0.95045906 -2.6968253 -0.0997624 -0.11855371 2.1642208 -5.1004157 -0.56295407 0.6013206 -1.555829 -2.8988855 3.1126425 0.1268884 1.6507592 1.6892494 1.7840405 -0.3383414 1.3671485 -2.8533065 0.051406886 -2.3777502 -3.1297286 2.5319095 -1.2134241 1.592632 0.51743317 -2.575452 1.557408 1.7127244 1.5218513 -0.61996096 1.4887842 3.3897069 0.37333196 -3.181628 0.0006572902 -1.4444883 -2.9085932 -1.8595793 2.0949228 2.5579188 5.679814 -0.5561522 -2.9582763 -4.811672 4.2238846 0.28107655 -1.3681301 -1.6632508 2.1047397 3.6269062 0.22320807 -0.42590514 0.74895775 -3.20645 1.7113237 -0.9421513 -0.4232248 1.4932947 -3.4411063 -0.33151302 2.8973489 -0.86293566 1.9788377 -3.6770906 1.0692906 1.4140048 -0.6673506 0.60726595 -0.7728341 0.4521541 1.7923765 -5.727304 1.6734934 -1.1449859 -0.48928654 2.5637434 -1.396777 2.1769288 0.6524981 -1.4622772 5.2179904 2.1845648 -0.47248363 -2.7744899 -1.6448033 0.5688184 -1.4181151 4.162382 2.1671448 1.5108731 1.8032897 4.4667406 -1.8973682 0.66265565 3.4277081 0.14790802 -3.0626426 1.4562551 -0.16275194 3.7256193 0.95576245 -2.5951304 -1.4544885 2.081418 0.4331761 5.623707 -1.4096897 -3.6095235 4.8040805 -3.3274896 -0.1880326 3.1472573 -1.5702697 2.5827897 -1.5871075 -0.19486189 0.7861503 2.705127 1.8991678 3.5485568 -0.12554017 -2.3469336 -0.6751069 -2.3498456 0.0619727 2.46444 -1.70792 4.2868857 0.6772633 -1.7476472 -1.1872928 0.23290269 1.6480621 1.7497745 0.23152977 0.14109282 -0.18995231 4.698758 3.347696 -3.176022 -4.470553 0.8951021 2.0117276 -2.5981042 -1.3386402 2.633259 2.8974416 -0.08706551 -1.4200159 2.7702281 1.9252857 5.732502 4.191988 1.7457658 1.3303456 -3.5156398 0.95493174 3.1161387 1.3829713 1.0503632 -1.0503652 -3.1287427 -5.7092433 2.1275482 3.100642 0.8242725 0.4923299 0.36940032 1.9520772 1.979141 3.0724788 -2.2826796 1.8162636 0.1856812 -1.1827357 2.2094367 0.8726591 -0.63749796 -1.4700522 -0.094456375 -0.50005734 -1.5282592 -1.3961537 -2.039002 1.8393227 -3.2914803 -0.6802008 -1.6040645 -0.941916 -2.0097976 2.2533762 -1.8629082 1.699605 -2.3353603 0.95932186 -0.029627543 2.7450926 3.0193253 -0.53024757 -0.7974008 -1.6138909 1.1159332 -0.36291412 -0.74855864 0.79353124 -1.6466948 -0.5421863 3.8016691 -1.3811873 0.17287377 1.7969114 2.3056817 0.40610522 -0.42280287 2.5089498 -0.9296021 2.274813 1.0075032 -3.8364835 -0.3965856 -1.3222723 2.1231139 -2.8261085 0.39217582 -0.2806023 1.6624126 -1.5258137 0.85135806 3.6953566 1.4189692 1.2433141 -3.2954216 -0.50171363 1.2686636 2.3074777 1.8659887 0.85083425 -0.11012444 -0.6153352 2.154505 -0.82822204 -1.6880537 -3.3083634 -0.44770068 -0.6850877 5.302437 -3.2061985 2.7369442 -0.06463429 2.5389175 -0.12545875 4.050617 -3.1973479 2.313471 -0.5491871 0.3575425 -2.5285506 0.34681153 1.6215327 3.424577 2.7790983	Taurocyamine is the N-amidino derivative of taurine. It is a member of guanidines and an organosulfonic acid. It derives from a taurine. It is a tautomer of a taurocyamine zwitterion.
656837	-1.2861323 10.467738 -0.59656227 2.7285337 2.8681822 -24.225906 -2.3773398 -0.29555163 10.664201 5.540722 -0.16505893 -8.723662 -13.52225 8.451697 4.7432637 -1.8992151 5.185431 -8.748626 -30.55205 14.777234 -8.904498 -16.458582 -12.111699 -5.208988 -10.199985 5.11986 -0.8199637 6.9767475 -0.557779 -5.11364 1.6922516 -0.25013337 4.3473997 14.0604725 20.47468 -1.7160605 -9.755467 11.90324 0.00764136 -1.6359801 -13.680284 3.8573067 0.0892791 4.2587957 -6.383585 -0.21736479 -1.1896342 6.2177186 -3.0266569 23.891918 5.309678 -3.1766808 11.19426 1.2140054 13.407586 3.7153978 -6.792992 10.4228735 -6.318426 -5.9268827 4.094959 -7.248963 2.7759213 8.863192 -9.75027 -0.7152934 4.299591 7.6031303 -2.6729302 -5.4593086 2.1165745 6.8087435 -11.425081 2.788023 0.24266769 -8.994201 -17.590937 15.776692 2.902298 7.2684717 -9.662675 -9.026242 -5.7003727 6.899276 5.334714 -4.711293 7.1687684 2.6770296 11.711256 -4.98401 -0.92873067 -2.0309985 -5.402574 3.9525151 -3.4137769 -5.128376 9.529638 -0.2060658 -0.10757232 -1.997748 10.31017 -0.11214877 -15.74095 1.7869786 13.451115 3.3994179 -0.41676384 0.5948024 1.498672 4.830415 -11.501858 6.3327866 5.82599 -2.458611 19.218847 -11.984681 -1.4822866 6.2564793 10.345646 12.0298605 10.252129 2.7146978 -18.25471 -4.8108487 6.5169544 -19.445131 20.915766 6.4583855 -14.933207 7.960015 3.166204 2.1187944 -10.978559 18.969847 24.766493 3.1063275 8.721028 -4.3429894 13.400111 13.60797 -7.932346 -0.87656516 4.577845 3.1315715 25.02829 -3.9956293 -12.504317 21.720776 -14.636779 3.3947492 13.164787 3.6838584 -4.739747 1.1503261 -2.8675058 9.125941 23.442518 9.336814 18.184996 -4.9628234 -17.593666 -0.86454546 -11.553279 1.9364768 5.2009926 -4.5154967 32.26434 7.4013453 -10.5239315 -3.4491637 8.892644 10.845062 10.510201 -4.641778 -1.955909 2.5170157 13.616267 13.263216 -3.3152726 -2.9382756 -13.378258 4.848629 -10.998518 -2.9728172 4.8351345 -1.6704082 6.6928124 -12.479089 7.334256 -1.4416306 8.365364 7.1574492 3.6762133 7.7535896 -1.8720093 8.551756 2.3442883 1.7064118 1.7506347 1.3623416 -0.47206813 -6.660605 9.625629 13.662566 8.667053 0.44130665 -4.0737 2.0157804 0.08267732 10.509301 0.63008076 -0.8531312 -9.130026 -3.3880918 -3.9440806 10.411105 0.25915715 -0.84057474 1.4759694 -7.841662 -3.8649364 -5.471392 -0.33857673 11.825019 -5.6483793 -14.923297 -13.726965 -0.041040048 5.332596 6.3755293 0.059911758 5.48333 3.268715 5.581779 -3.1317189 4.3077435 14.770911 0.21835302 -13.590069 -6.293956 -4.7118793 -4.351992 -1.4088221 1.5289942 6.1458945 1.3802143 2.3989892 -8.7111225 -2.1114268 -3.5628147 3.0019422 3.8809316 -6.6916723 9.021557 6.6123757 10.518021 0.31176716 -20.786068 -4.068205 4.425114 -7.644886 -5.5821466 2.953515 -1.4622855 4.2338047 -7.9791107 10.188974 7.505835 9.792582 1.4560796 -0.24005945 1.0419943 0.37077034 0.07414882 18.200026 13.098211 0.014254479 -9.923755 8.065472 5.6526113 1.8532846 -8.895223 3.051887 1.7544981 12.260104 -14.489287 -4.6487103 -3.227112 12.894938 3.158249 6.5079412 -11.761726 20.47701 -1.9145885 3.5611775 -17.199278 -0.8833306 -3.7991986 7.972252 4.2721887	Ribostamycin sulfate is an aminoglycoside sulfate salt resulting from the reaction of ribostamycin with sulfuric acid. It has a role as an antimicrobial agent, an antibacterial drug and an antibacterial agent. It is an aminoglycoside sulfate salt and an aminoglycoside. It contains a ribostamycin(4+).
25010755	-0.89374757 1.6515391 0.24879283 -2.4595673 1.7261251 -4.8747234 0.3557094 2.1165817 -4.5575757 4.000395 2.1882894 -5.972245 1.0938171 -0.8493713 1.0514864 -1.2909168 -0.3217714 -0.06918231 -6.6918273 2.273311 -5.336069 -3.657211 -2.10888 -8.674029 -1.5229173 6.572172 0.29455465 5.8754253 -2.290302 -5.437964 -1.4704639 -1.4798362 -0.56662613 6.231355 4.630592 3.1451545 -5.507096 8.12111 0.48862115 6.1211257 -1.6385968 -4.8059278 -0.5899608 0.63251495 -5.386619 0.75907785 -0.17485932 0.84832186 -1.3055639 4.2539783 3.1876879 0.6292307 3.2567153 3.928162 5.179081 -2.161977 1.6859633 0.98710155 -0.06654112 -2.101401 -3.0889127 -6.2133293 2.9988973 8.222068 -0.5832883 0.7215045 0.3250324 0.20160443 -0.62223214 -0.52510357 0.96627676 1.1249872 -4.7759957 2.1425514 -2.1694806 -1.456443 -1.3369895 0.27102417 1.0993012 0.32332128 -4.5718107 0.09470405 -1.0116628 4.6139097 2.1490057 -1.9246658 0.8434473 3.274356 4.5776997 -0.6479283 0.8392267 3.6116276 1.7229881 1.2991655 -0.8803268 -0.4384946 -1.0639203 -1.5767146 2.6760983 3.1723206 2.4560387 2.3882139 -2.2745507 -0.47905436 -2.7146134 1.207808 -0.7841097 2.9981318 0.3482843 6.3160505 -3.596697 0.7666933 -5.612707 -1.0393689 -1.521586 -2.117214 0.41707027 3.1393387 2.8880236 5.894901 4.4289913 3.2476335 -3.3812423 -1.2707745 1.7498107 -6.5836644 6.3313417 5.1133666 -1.4111505 2.8001764 7.2886214 -2.5643702 -4.1671486 4.78299 3.4416926 -0.6517418 0.63533896 0.73344445 8.770424 -0.65598035 -4.598588 0.368797 1.2174435 4.4148684 6.8181124 -6.895433 -1.9614145 4.9897633 -4.8315067 1.1826769 0.2534766 -1.1455228 -4.5826015 2.8317528 -2.1822317 -0.6079335 4.1197224 4.1795835 7.0822935 -1.1152644 -6.507125 1.8122686 -3.504243 -4.29508 2.6646929 -1.0316861 5.3585978 6.981987 -2.7711918 2.9727345 0.22054896 3.6741343 -0.08868514 1.8494611 -0.24156001 -2.7498937 9.252269 4.527891 -8.078973 -7.415054 2.8937597 -1.1387618 -3.5947793 0.7081598 5.132554 2.5469198 -3.8012483 0.19306728 3.535239 4.276555 4.331253 6.6720605 -0.26699656 -2.003483 -1.3372234 1.4011023 1.0333607 2.78018 3.057889 -0.6479281 -3.8172767 -2.06531 2.2370636 2.9294527 -0.70477915 -4.352379 1.9457461 0.9643812 0.84270334 0.8341885 -1.8555071 2.0633192 3.3168087 -3.3469226 4.190312 0.66356146 -5.7355633 0.34234223 4.886838 -1.9700891 -2.2236757 2.4317708 -2.8779023 3.8368456 -11.003152 0.11119996 -2.0375106 1.1351652 -2.9902632 3.589726 1.2096957 2.5000799 -4.8238673 -2.426257 1.0323713 1.7634333 4.4023457 -0.44708017 -1.2077925 0.5212022 -0.13204111 1.0712489 1.9679617 -1.3593132 0.325128 -1.0461241 2.3981683 -2.6248934 -3.8354998 2.2843263 4.563299 -0.53481233 -1.3806676 4.163308 -0.47071317 -1.3419207 4.7823763 -5.565488 -2.329818 -0.4289349 2.0320723 -3.651754 -1.6835716 -3.5389795 2.4086783 1.4662321 5.1697054 -2.6078248 6.5131135 -1.0902936 -2.7612312 -1.6294494 3.20258 3.4950752 3.966745 2.8387835 -2.4159436 -2.686554 1.6632123 -4.744008 -4.1304445 -2.1436355 -1.3951151 -0.16693214 5.152665 1.4972876 1.6782984 -0.036209054 3.8425417 2.8730867 6.695713 0.012071975 2.7033582 -1.8951945 -0.0629441 -4.5059514 2.4513144 1.3895452 5.796239 1.0773164	N,N-dihydroxypentahomomethionine is an N,N-dihydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position. It derives from a pentahomomethionine. It is a conjugate acid of a N,N-dihydroxypentahomomethioninate.
12249889	-6.3627114 2.1633613 0.0049665123 -1.7835793 -1.0421745 -5.715355 -9.230227 -1.6729051 -5.2352104 5.2651086 9.947692 -11.146805 3.6529405 15.546334 6.2991834 -1.6877828 6.832311 1.4143863 -17.681818 8.7225275 -3.2850754 -0.7380231 1.9743214 -12.713811 -5.1470866 1.9974718 -3.0089178 16.12317 -3.016585 -5.688987 5.218162 -1.1497072 2.299769 9.652571 4.6760855 4.2241054 0.39483836 7.708377 -0.06996802 -3.1107926 -1.1394255 1.1984924 -2.8046627 -9.840829 -0.2753512 -9.823408 9.143292 -8.805151 3.3803613 4.654836 8.979071 -3.2155676 5.6270766 4.372756 -0.29590935 0.71454674 -0.50612587 -4.852731 -5.4913454 -5.704097 -7.735564 -4.286407 -2.1896346 12.917955 2.9609168 -3.7993596 1.4773444 -2.4205775 1.5956521 3.7831461 -0.21567158 1.7419524 -5.288443 5.6988134 -5.116597 -0.6783073 -7.1306148 11.089609 10.596389 10.091748 -1.8439455 -2.160745 -1.5912101 3.436354 1.8992548 -3.1856976 0.18300137 -3.2668757 16.482702 -2.0601492 -4.8150463 -4.9710956 1.6497718 -0.7708178 4.5083756 3.484115 2.6357868 0.6820682 1.6958736 3.159219 1.8412902 -5.5247097 -4.676064 -2.2359493 -2.1720254 7.195407 2.663803 -7.874235 2.2759106 8.008399 -6.207654 -3.6157281 -11.462116 -5.713537 7.004068 -2.3189168 2.6492536 4.52916 -0.22005409 6.032165 7.064823 -0.16770618 -2.7448692 1.491415 8.376656 -15.018385 10.867784 8.164245 -3.3044295 6.698918 8.94572 -4.0742855 -12.83655 4.2000732 9.13293 4.7733345 -1.934818 -0.22343194 6.397342 4.4893436 -10.516388 0.43877903 -0.89104974 1.5630717 10.191865 -14.437695 -4.2296963 2.6652749 -10.070415 5.384936 7.234065 -7.2402816 -14.059295 7.599946 -3.1975987 3.992751 4.0036345 2.261176 6.2577605 -6.568654 -6.643181 0.38019478 -5.2326303 -4.0422087 9.495547 -3.0466046 11.816698 12.420526 -3.0823903 -1.8514676 3.2860682 5.3361263 5.5424905 -0.6790975 5.4691753 -7.673411 8.884634 5.0506306 -15.404733 -4.8623786 8.631118 -0.42544746 -4.958748 -3.131421 7.9319572 -1.3394183 -8.698985 6.8115716 0.99566114 4.5675735 5.5132074 -0.76078045 -0.068210065 -2.8246527 -0.70144284 -1.0685163 1.3884943 -2.6816764 3.934586 1.3094927 4.308276 -5.3906107 4.585351 2.3026745 1.5138931 -2.2072437 -2.836907 -0.0044029355 4.4565606 2.7169025 -4.307069 7.526407 3.4792643 -2.9410102 5.9079456 3.8887246 -4.370513 10.67523 4.0084496 -0.6365897 6.0321474 -9.918744 -7.8594737 -0.40331715 -12.033301 -1.4455423 6.731623 -1.442394 0.33995026 -1.3118526 3.8410757 14.311617 -2.8353662 -5.959742 -0.46817198 4.59417 -2.0019217 0.6356044 -0.82255167 -0.28400904 0.8279518 -3.3334272 0.85745656 -2.6406503 0.12679753 -0.036489785 5.106237 -1.9574298 -6.220412 3.3332043 0.059304006 5.847554 11.846786 2.625212 -6.138663 -2.4933834 2.494478 -9.169153 0.8512598 -5.4085526 -1.7661633 -3.2547445 -6.4668727 1.4254358 -2.4460814 0.98377645 -0.18432063 1.0418532 1.8273178 4.47242 0.785476 -7.409478 2.7540977 10.464098 16.25814 -5.5039473 1.7892139 7.932987 4.248075 -3.3583453 -15.813321 -9.733844 -15.709321 6.9379015 9.06595 -0.9007933 7.511545 -2.6308594 6.457542 0.7430543 3.8018146 4.598994 12.618265 -6.5483713 3.402727 -8.7848425 -1.134517 3.3880134 5.576826 8.559658	(S)-verapamil hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of (S)-verapamil and hydrogen chloride. It is an enantiomer of a dexverapamil hydrochloride.
5755	2.6314375 6.465775 -2.1415117 -1.5252326 -6.2796884 -8.550438 -4.4408994 -1.385193 3.482489 10.215607 7.250854 -6.0979857 -3.2593007 9.623902 3.7224836 1.2377815 10.844248 -2.6098766 -11.942494 6.190789 -6.0232134 -12.680079 -9.046142 0.95721483 -6.273045 1.982669 -0.3446095 12.739825 0.44479 -6.5780725 -0.78885293 -1.1947044 -0.5155481 5.7878623 8.501951 1.4999738 -2.665626 6.6324706 -4.480525 0.4724293 -5.880722 4.376887 10.441978 -4.3627133 -0.34761015 -1.8923374 2.144617 -1.8410739 -4.395901 5.71116 6.9803305 -5.3833623 5.71471 -0.0015108362 3.260837 7.404092 -1.3667437 5.6785545 -2.8840246 -0.8061957 8.101988 -5.3462963 -3.922838 8.543919 -3.9158196 -2.8736553 4.173526 5.2953644 0.74937546 -2.3905988 -4.373887 2.4636893 -6.490699 0.83901656 5.8388705 -4.996869 -1.5255811 8.458618 4.089314 4.8117223 -1.8883872 -3.9627793 -1.6169094 6.481924 2.4120884 -7.4083066 5.571082 -2.152668 11.369819 -3.7301056 4.6930523 -1.533699 -2.3442395 1.347278 -2.9978533 6.853814 0.5700341 1.1543554 -5.6224484 -3.4796104 0.11137757 -8.328614 -9.826627 -1.324343 7.037995 2.8042445 -5.54665 -7.6600246 -4.80512 8.800156 -9.418823 0.966069 4.0034804 -0.46933937 9.682032 -4.153212 -0.9996381 -1.333887 4.128417 6.341608 2.1032257 2.2947552 -6.6193075 -2.622766 8.228799 -10.052043 8.20451 5.8902946 -4.6315107 9.922253 3.930591 2.8369477 -10.274338 2.2264671 10.663736 5.0051436 5.9346704 2.7162943 9.20692 7.694393 -5.822927 -0.055065937 -0.33711326 4.4914446 3.1714525 -6.7000084 -6.9372473 3.8283162 -3.7193854 0.07300056 -1.4222022 -2.8500516 -8.595337 0.92295533 2.983589 0.30910665 7.8604584 4.1687474 5.1756525 -3.1746955 -4.9789476 1.9045333 -7.1984854 -3.5450025 -8.067621 -3.0587535 11.201506 1.4722513 -9.979271 -2.8157902 0.905409 4.6110077 3.5156376 -0.14155525 -0.8848909 -3.723808 3.3678656 8.310872 -2.789886 3.4824915 -2.4802713 5.4183235 -10.630582 -1.231184 5.175478 -0.12525111 -6.0916348 3.8498058 1.5530585 1.8412791 7.8853254 5.5830984 5.2554297 -4.904167 2.01212 2.2026098 10.582851 0.9089537 0.45504534 2.251491 1.2223308 -2.4620848 4.9110165 7.0646663 5.7504134 5.6199503 4.3321066 -1.0258926 3.1536963 6.959907 -0.22850579 1.8083463 -4.111427 -6.670587 4.6029296 0.7001068 -1.9128087 -1.989832 0.1547963 1.3067545 3.986124 -5.783221 -3.223233 1.4530846 -1.6176362 -6.597371 -0.13987714 2.0464306 1.79564 2.7023897 1.7097881 2.3157208 3.9095435 -3.316575 0.41005602 3.3044093 2.8166947 -0.7475611 -2.7161853 -9.902242 -4.395008 -0.1615468 -5.321487 3.9245534 -5.1873746 -4.84881 -0.31358457 4.6712737 -3.0530717 -4.7342424 3.9792414 1.3559947 -3.206027 2.6965928 -0.06846243 5.2598114 3.8101304 -1.671448 2.5537195 1.7810507 -6.543123 -0.49617368 -3.8909693 1.7646999 -4.744606 -5.1471214 2.246123 -2.912678 3.2450395 -3.5751722 0.31686315 0.53427273 -5.033469 7.2187467 9.666232 -0.6310227 -1.9785504 -0.35431725 -1.5625685 -5.8173513 -8.952032 -4.4302073 -0.99253505 2.608346 1.9844679 -6.858998 -9.447434 0.83312607 8.442126 4.082225 1.7521516 -2.87763 13.229336 0.896731 -2.8268342 -9.2400675 4.4306917 -2.0937939 3.2259276 6.1105022	Prednisolone is a glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding beta-hydroxy group. It is a drug metabolite of prednisone. It has a role as an adrenergic agent, an anti-inflammatory drug, an antineoplastic agent, an immunosuppressive agent, a drug metabolite, an environmental contaminant and a xenobiotic. It is a glucocorticoid, an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a Delta(1)-progesterone.
146672381	3.6924014 5.712035 0.4985079 -10.405459 0.0068479925 -7.3553295 -1.0403738 6.934205 -3.5303648 3.8688314 5.50083 -13.363748 -1.2657822 2.6254928 -2.019362 -5.8047533 -4.1410995 -0.60447437 -9.708727 2.3851945 -12.373496 -6.1889668 -6.4044943 -11.283828 -8.180219 4.347437 1.4275202 12.863427 -7.467577 -6.807293 -0.0025826097 -3.7843277 -5.1236258 7.7359495 11.302469 7.0214987 -3.2066507 8.701961 -6.933971 4.281037 -1.8638213 -6.5784187 -3.1640744 -5.8670964 -12.322691 0.7261291 1.2002892 2.8176813 -0.08731766 7.365628 8.320658 0.21778995 4.753231 4.4930196 6.325877 -6.0877495 3.550903 -1.0814096 -2.40057 -5.689357 -1.8967369 -13.109495 7.4098773 14.390585 2.8931062 3.3793576 5.205183 -1.8161507 3.6564302 -1.3667616 -0.5351112 4.417897 -9.843388 3.5107393 -4.7388253 1.1602759 -6.160881 8.482922 3.3189044 5.8603606 -7.4205837 0.56552917 -0.5991739 4.1423798 1.6723222 -4.6420727 8.780893 4.8426456 17.825678 -2.8627577 -1.902841 2.0105867 2.9574227 -3.6795275 -2.155263 5.615013 1.3335326 1.0788292 2.4298005 6.8457017 5.6777463 5.867129 -5.206932 -3.895581 -7.0384116 1.5169115 -3.1931794 1.4034405 0.87437475 10.628282 -8.3104315 -3.315435 -10.740648 0.61053383 3.0700614 -0.3316343 -2.0646276 2.4549778 5.9299345 10.105493 11.590724 4.695513 -10.375897 2.6166987 0.95167446 -14.061567 12.088182 14.776294 -2.1378622 3.6160495 14.703424 -5.341263 -8.606699 5.690966 6.044132 -2.474064 1.4521098 3.6262271 17.035316 -2.1189938 -7.3804803 -0.34268287 -1.6903607 6.4588127 9.934372 -17.435286 -1.6719719 9.857559 -8.229807 1.7717161 1.1784532 -0.9240742 -11.810777 4.8140006 0.33726108 -0.5629505 5.6673803 11.918586 11.809306 -0.4989218 -7.6555166 2.868778 -5.871547 -10.00597 3.890303 -2.1635406 7.9002266 5.783978 -7.625733 3.9014635 3.7496989 12.491979 -1.9487886 -0.58600646 -4.904252 -6.8976192 13.864413 8.780107 -9.801433 -17.50937 2.6078126 2.1063955 -4.5041842 1.4865795 6.671536 5.1620693 -0.39617845 4.175492 5.7503715 10.293923 2.7789805 15.44877 -3.7505653 -4.0161595 -1.3275392 -1.2984858 1.1175125 4.664332 0.9175757 1.6093884 -7.115974 0.3733223 5.5448046 8.482354 2.6324916 -4.111988 1.3195451 -0.22002546 4.388619 3.9163013 -1.8791462 -4.391625 -2.9594119 -6.001316 -5.2881923 0.6264675 -2.7200043 2.6584368 10.392749 -1.7107449 -4.1088696 1.4526434 -4.921919 3.9499538 -17.851 -1.4771014 -5.0832233 2.9597764 -5.9836555 6.9812207 1.6061845 4.464183 -5.0974555 -6.10286 7.1071715 -2.7077138 11.069629 -2.105948 -2.4561229 -1.7969675 -1.4306962 2.496157 4.561821 -5.3500705 8.670632 3.438685 -2.2749832 -2.3703375 -3.077877 3.1001022 5.1727962 0.38841513 2.9873934 2.973488 -1.2093706 -2.4609118 4.3034363 -6.412356 -3.0909858 1.9969643 2.8979146 -2.386151 -0.14434499 -1.5711961 9.445416 3.040705 2.2762816 -2.0421112 6.1488676 -4.6545787 -1.0393983 -4.3141613 1.3639816 -1.7201054 11.0294 7.882123 1.544344 -3.8884997 4.606085 -1.745924 -4.707823 -1.2689434 -5.125452 0.8738088 11.121222 -0.15266214 -2.500549 -2.083067 5.744366 3.2822776 8.7525215 4.9641237 8.17098 -7.506837 -0.26529163 -12.304638 -1.3198398 2.8830752 2.7098238 6.191628	Sn-3-O-phytanylglycerol 1-phosphate(2-) is dianion resulting from the reduction of all double bonds of sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-), in which all stereocenters have (R)-configuration.
9860619	1.7410712 4.753321 -1.3394393 -2.8708308 -1.3801361 -3.3513496 -7.5921855 2.0645065 -5.0600777 5.538927 4.239334 -3.97087 4.0620384 0.24527426 0.4004649 -5.7298894 3.978207 4.404794 -11.846448 2.4632928 0.31418133 -0.4208777 -2.0400531 -8.317331 -3.359978 3.3893743 -0.7460614 8.437126 -4.805294 -8.473118 -1.2625412 -1.9293597 0.22145066 6.679728 7.090701 3.1242895 -1.2544856 8.709244 0.80180407 1.4217579 -1.2384127 -3.5052316 1.4950719 -2.5903652 -7.183277 -1.7381021 1.4189271 -0.3819738 -3.548348 1.7532306 7.789804 2.6305323 5.364824 5.8405004 -0.52119464 -2.9803784 -0.8805877 -2.45297 -0.41016242 -3.2115476 -0.87013364 -6.937959 -0.46198827 10.016071 1.8451501 2.4865246 0.8613523 -1.697433 2.4991658 -1.1981846 2.2682495 2.7093813 -3.3664193 2.7871354 -4.652319 0.9465723 -3.051391 5.10673 2.5867383 5.0205135 -2.0508895 -1.4956839 1.430712 9.36505 -1.6958557 -1.939004 1.5368786 0.30539486 8.3941 -3.8502135 0.10154346 -1.6080126 2.5520992 -0.24177021 0.5169934 -0.29483286 0.50058055 -1.8414606 0.24745926 3.9396625 2.343164 1.2657521 -3.4550283 -1.7644345 -4.046135 4.984245 1.4731154 -1.4791242 1.6838505 5.0354233 -2.9138336 1.7968892 -6.6880035 -4.792365 1.4182414 0.17268713 -1.6792288 3.8548963 3.210641 7.6662965 6.7660103 -1.3288779 -1.1630455 -0.5723143 5.5004764 -10.207153 5.6190205 7.242811 -0.18739636 4.808739 6.372271 -5.979447 -2.7032208 1.489705 5.4732924 -2.2900949 0.990258 -1.2452335 6.518643 1.7633618 -2.5681114 1.3906262 4.9604836 3.7273328 8.291215 -9.389096 -5.9332347 6.819749 -7.3344345 -0.5785685 2.7409685 -4.1558065 -5.944321 2.9078243 -0.49416235 1.7842494 0.4717322 7.069309 6.612561 -0.8754733 -5.667172 2.213105 -1.534065 -3.027459 4.947882 -1.2793108 6.3016734 7.276656 -2.3160079 1.1027346 -0.46900022 3.9156022 2.2636561 -1.6749108 1.0221144 -1.8063828 9.697431 0.22679752 -8.5474205 -5.3597655 2.618189 0.5385438 -2.8852665 -0.08279395 4.48979 4.465586 -5.4337745 0.64273196 2.552531 4.848013 6.403698 4.936157 -2.6321673 -1.9494765 -0.88556165 0.9566986 3.906981 4.106903 5.864783 -0.7241859 -1.8936477 -1.6035174 2.200891 2.006787 1.5580876 -4.659849 0.11323439 -2.1915758 3.513636 -0.7210553 -2.433261 5.895621 3.9179049 -5.852906 5.8981776 -0.35042197 -3.7530508 1.6401792 6.313262 -1.60043 -0.27684852 0.75970846 -3.9330165 0.3694699 -10.745685 3.6493826 -0.8737582 -1.213181 -2.9482195 4.8458986 0.76622665 5.0648856 -1.2974339 -2.1183064 -0.90168446 0.16886179 3.8711832 0.67469704 -3.6534052 -3.251254 0.77589786 -5.1792016 -0.05142945 -1.4000657 -1.1827048 0.53407216 2.4209518 -2.5577354 -5.6428895 5.497797 3.7215178 0.8894299 2.368113 1.8533888 0.92030126 -1.3432441 6.632846 -5.37502 -4.1848745 -6.172855 0.14653096 -3.0825505 -3.1424832 -2.3298383 0.18875587 -1.2460624 2.0382018 -2.3614974 4.063177 -1.4756266 -3.2868638 -2.3550713 1.9458375 7.4773006 4.9009256 4.199686 -0.50551283 4.6042247 2.6869678 -3.8233888 -7.502742 -2.4985101 -4.27798 1.066554 5.056809 2.9050665 -0.11730516 -2.2910085 6.111689 4.4410367 5.439628 3.6309295 7.257468 -0.55438024 2.9969614 -4.587328 2.982873 1.9327426 3.5910015 4.7580214	Pomecin A is a polyunsaturated fatty acid that is tetradec-9-ene-11,13-diynoic acid in which the terminal acetylenic hydrogen is replaced by a 2-furyl group. Shows potent and broad-spectrum activity in vitro against Candida, Aspergillus, and Trichophyton spp., It has a role as an antifungal agent and a plant metabolite. It is a member of furans, a polyunsaturated fatty acid, an acetylenic fatty acid and an olefinic fatty acid.
7220	-0.8499661 3.544713 -1.5309325 -1.5785115 1.6125445 -1.8552696 -4.4675374 1.2982943 -2.5277617 1.164712 2.5198996 -2.182201 0.8374506 3.806169 1.9389935 -1.0666938 0.36899516 1.1432142 -4.52496 1.9541979 -2.0879653 0.54320824 0.18346971 -2.8758314 -1.0960993 -0.7845932 -1.1308402 1.1159475 -0.4583807 -1.8230435 -0.40598363 0.4622232 1.6124066 1.9359741 0.69683325 1.9900879 1.5320799 0.54130954 1.0595088 -1.2927783 -0.39569983 1.3169754 -0.13872728 -0.8674262 -1.2880784 -1.012273 4.110423 -1.4893427 -0.42739317 0.97714484 2.8722744 -0.221038 1.5490654 1.3071015 -0.97807455 -0.9508747 -0.75378823 -2.0578725 -3.3781796 0.18365304 -0.7147829 0.19151671 0.42275423 1.6179432 -1.1140984 0.12432878 -1.8968636 0.4466248 -1.3450632 1.5072023 -0.4892004 2.0994413 -1.0396519 -1.0253198 -1.0078243 0.975752 -2.1613264 2.4551015 2.963043 3.1243505 1.587193 -1.1923963 2.0581985 0.8746057 -2.5461922 0.6325283 1.5523678 -1.0477917 2.9852777 -1.420388 -2.038484 -3.8132322 -0.062261477 0.39997426 0.59568286 1.3211167 -0.7851051 -0.52035314 -2.3705363 0.27436304 -1.9347675 -1.8347113 -1.9554651 -1.7892743 2.777832 0.04166001 0.84554535 -1.2915397 0.15153274 1.0145376 -0.56110466 -2.533631 -2.5970516 -1.8733205 3.7840133 -2.746533 1.9938653 1.2090851 1.0204524 2.6676197 0.95134515 -1.0133162 -4.401701 -1.0767841 4.9754148 -2.2605007 3.5358732 1.4961388 1.0605819 0.67583394 1.955898 0.1788561 -4.134125 0.96879697 4.0536976 1.3964595 -0.7433604 -3.4870358 0.48539603 3.38651 -0.7081607 -0.9822451 0.06575532 2.9638536 4.0783134 -1.1430976 -0.89136684 1.1031141 -4.178879 1.2673032 4.0704546 -0.9322001 -6.651966 0.7394727 -0.66647947 -2.1001751 1.2248421 0.028774202 0.3197053 -5.326284 0.90009665 -0.369404 -3.4007401 -0.2462872 2.5950747 -2.2236576 4.1935296 1.5220976 0.19254231 -1.1011257 -0.94695526 -2.6323006 3.6829138 -1.066115 2.9987423 -1.4995081 0.8797601 -1.2355034 -1.1220934 1.4967017 3.4902246 -0.89870626 -0.6047894 -0.7396923 3.4943056 -0.8219451 -3.1909473 1.8321432 -1.4840944 -0.937247 5.779833 -1.3719306 -1.6504762 -2.6962044 -2.7905943 -1.4539307 0.5384335 -0.82664704 -0.4777576 -1.0376773 2.7053516 -4.490462 0.97624457 1.145334 -0.09170685 1.7304962 0.1111259 -1.1629689 3.976325 2.082178 -0.257506 5.4568057 2.62285 3.5758016 3.8817625 2.3597612 -0.08219551 2.6923618 -1.5277501 -1.4155495 1.4911822 -7.1462955 -2.8125508 -2.6606004 -4.453153 -0.057146847 4.200368 -3.541782 1.4781429 -2.1009953 -0.86362684 4.069816 1.3189663 -1.3917027 -0.7854589 0.6447787 -0.83063364 0.93554306 2.1368694 -0.26664478 1.1369324 -3.925067 -2.2233074 -0.44831914 -0.68113774 -1.1947535 2.382524 0.30198127 -1.5215086 1.424956 1.1082828 1.8661348 2.928316 -1.080509 -2.1054718 0.68746907 1.8476237 -3.3895543 0.14289102 -3.6499505 -1.4776272 -0.5862449 -4.212265 2.6152864 -3.9357874 -0.15715241 -2.1394243 0.54785967 0.66914177 2.8011193 1.0161134 -0.18056573 0.97218454 3.4096622 5.417843 -2.986637 2.3575966 1.5852332 0.084028736 -1.0655979 -1.8560973 -4.2510896 -1.8211687 3.595288 1.1979383 -1.2837453 2.1691244 -1.1976054 1.3961109 -2.0096898 0.40024525 0.68271077 2.681504 -1.3646071 0.988446 -1.5040224 0.42620742 1.2310584 -0.48085734 0.9610325	Benzotriazole is the simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring. It has a role as an environmental contaminant and a xenobiotic.
57412270	3.6162212 7.9887996 -5.2494087 -1.2915947 -2.4818964 -9.210757 -11.853687 0.70504004 2.69941 4.9560413 4.8596973 -7.252147 -2.0961363 15.635795 1.9566787 1.9351977 10.569478 1.7823309 -6.306371 6.9338803 -4.6395917 -3.424249 -9.976642 -4.4783673 -4.1552796 -0.83346176 -0.6128538 13.03905 -3.65898 -4.0860415 1.8752155 -3.1546354 2.3156683 6.052485 5.5695887 -1.2610061 1.2087358 2.9880915 -6.428696 -2.7756405 -4.8101444 3.7129803 10.210335 -0.57869995 -0.7440195 -6.1772013 6.5460587 -4.637627 -1.3159988 1.3413699 7.0859594 -6.1384754 3.9577613 0.37124386 -3.2320101 2.682075 -3.1683292 0.9163668 -4.4264708 -1.3442423 3.531501 -3.2003062 -6.908134 7.7328105 -1.1757499 -3.6666555 -0.05459623 4.4377165 -1.4024528 1.3385949 -1.3071947 1.3526386 0.8802369 -0.5245695 3.7727225 -5.981472 -5.0130644 12.048688 9.839097 8.408059 0.31023815 -4.3653893 0.2551571 7.3370647 -0.35002565 -5.692426 3.4350986 -3.896312 14.739857 -8.704469 -0.45529303 -3.6671927 -2.3045616 0.678 -6.474123 5.1196876 -2.418124 -0.2954388 -7.617605 -0.2811186 -1.2577597 -8.539243 -10.386155 0.95155674 8.03613 3.9408798 -1.3166608 -8.370096 -4.705795 6.621883 -3.2957647 -0.8988344 1.8043017 -1.8540543 12.821657 -6.3117523 -0.57873243 -0.18927106 7.0633335 6.9901505 1.6692103 0.46812758 -5.804636 -0.8307048 11.0874605 -10.642555 10.626271 6.834324 -2.1346557 6.999178 2.8812954 0.53268117 -10.876752 3.2824779 14.011249 4.7358804 5.0234704 2.411411 4.2588186 9.6321 -2.760983 -0.24480791 2.7743583 3.3685462 5.8762026 -1.8314699 -6.4565816 7.283337 -4.9897118 1.4266851 5.1503716 -3.9592295 -9.354405 0.39457974 0.32589397 -1.216386 5.263413 3.5049818 3.6727226 -4.325149 -7.036508 -0.037709594 -10.613091 -3.1250772 -4.5407004 -5.528174 14.11387 3.4995077 -7.247849 -6.4255624 -1.0211778 0.79711837 7.8864627 -0.45729792 0.4624176 -2.4919615 0.19903861 7.4001985 -4.149904 7.9454203 1.8623145 3.1973827 -8.908054 -4.8265715 5.0259333 -3.521214 -3.089998 3.9151416 -0.72935057 3.303693 9.660268 -0.32091886 3.3778133 -1.4671191 -3.5095873 3.220868 5.334045 -2.043479 1.695101 3.5811172 5.905494 -7.326943 2.67116 5.2634516 6.253166 5.714073 4.4987836 -5.537491 3.8386545 5.613072 2.7011876 0.93258834 -1.9921097 -0.7483177 1.2173439 3.419114 1.4385597 -2.7984185 -4.4011164 -2.0984616 7.046286 -12.549161 -4.272987 -3.9687238 -4.8203382 -7.10848 1.6422335 -4.8379083 0.08325218 -1.6191357 3.4372272 3.7595036 7.5155053 -0.67674285 0.61729 3.322298 -0.58583623 3.0751214 -0.625282 -4.147402 -3.041968 -9.931992 -9.601623 2.0890243 -3.1006467 -3.1332502 4.609754 4.4427714 -2.9848192 -4.2523146 6.6202307 8.330121 1.8612605 -0.8144605 -3.2424679 3.3406715 5.177801 -5.7127523 -0.49853143 -4.380043 -2.9152787 -1.9472244 -7.4481435 1.4567192 -9.86598 -5.1266184 -1.0717717 0.10929009 2.9020655 3.323069 2.646674 -3.625801 -2.6734202 12.813226 11.178908 -4.004828 1.4045172 1.8757615 -6.4569674 -4.9893985 -13.18305 -5.3900566 -6.080344 5.1359425 3.3583016 -8.346384 -5.9742284 -0.42734843 6.987118 1.7704827 0.8057461 -0.6421891 14.940979 -1.3965168 1.5279012 -10.077303 3.6717398 -4.5517273 0.8865012 6.328817	11-hydroxyicajine is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols, a tertiary amino compound and a monoterpenoid indole alkaloid.
5460926	0.52840304 0.63048446 2.5491858 -3.5863345 0.21055448 -3.8711638 -0.7044461 2.6588688 -1.6258211 2.1013672 4.0298314 -3.6187854 -0.2472108 -2.31652 -1.9469249 -2.341351 -3.979097 1.2979622 -1.6257534 -0.39570615 -5.0951357 -2.8123121 -3.7020512 -4.477345 -0.16667713 3.4095447 1.1125697 1.3643351 -1.198476 -2.1685324 -0.4654289 -4.6599727 -0.5584616 1.8184285 2.6979687 1.3077178 -1.0919024 3.3666952 0.7704398 3.6034777 -1.7724453 -5.920148 -0.78685796 -0.15715358 -2.9797559 1.6169108 0.340715 1.5232701 -2.1670067 3.099152 4.9306054 -0.15972517 2.8620026 2.0623026 2.0763717 -2.2126653 1.9777528 -0.9248682 -1.3405334 0.30379224 0.24755168 -1.9919008 1.1373703 2.385742 -0.23026927 1.6448605 0.39340246 -1.1178976 1.5778968 -0.7078215 0.17964426 1.2707596 -1.8025799 -0.12491358 -2.5079317 0.27222428 -1.8614355 0.49065307 -0.58659214 2.7486875 -2.8052578 -2.398859 0.00637231 1.7454023 1.0992938 -2.03323 2.620648 3.3554165 1.0072682 2.2876122 0.37453675 2.2745616 -0.14053097 -0.45884806 -3.0290565 0.42069733 0.1400425 0.06854047 -0.60947484 0.31067997 1.4460554 1.9022608 -2.1981559 -1.8367661 -1.8016425 -0.13953957 0.8666532 -1.2771673 0.8470968 1.9385117 -1.8720365 -1.1926038 -2.0340183 1.3104469 3.1863632 -0.5752443 0.95732236 -0.5062142 3.3704104 1.7513785 4.651576 0.0064738467 -3.9240668 -1.2066067 0.08791199 -4.209293 3.4574783 4.5085335 0.57052743 -0.03420587 4.070385 -0.6503798 -1.7481098 1.0317382 1.2367597 0.28249758 1.8098319 -0.39028865 5.6795015 -1.3165815 -1.3943149 -0.13669017 2.3836913 4.3221164 4.0016756 -3.2145002 0.9717294 3.5829105 -1.8048346 1.167892 0.553686 2.1220264 -3.9513385 -1.2818221 0.6710862 0.79095703 3.7617915 2.277819 3.1083765 0.971585 -3.5046632 1.6245141 -0.9601156 -3.4977732 1.9769464 -3.5247536 2.2699971 1.747988 -3.6718774 3.7534962 1.1018728 3.255165 -0.5471431 -1.4784724 0.7873227 -1.6628026 4.728005 1.6736945 -2.4873862 -6.5140905 3.2547128 1.3140681 -1.6628119 0.33076656 1.4934716 -0.27320898 -1.771735 0.50209737 2.6663146 3.5543697 2.963295 6.524723 -1.7080466 -0.7755792 -4.3932195 1.4133195 -0.9262704 2.2376177 2.1647263 0.697726 -4.357011 0.25254548 1.2710277 2.0795324 -0.14033532 -1.7027593 1.4048188 0.682024 0.9721299 2.2422068 -1.7459408 -0.6109945 -0.055284016 -1.8975652 -0.03120257 -0.3971072 -3.1178613 -0.7345241 2.532879 -0.5088794 0.20307499 2.6248343 -1.3339999 1.2792467 -5.380638 -0.781551 -1.6604782 -0.7171155 -3.4530315 3.350934 -1.5295025 2.2504528 -2.4822783 -1.0168095 2.665057 -0.988268 3.8279412 -0.3041698 0.33589953 2.2292175 2.2245307 0.30566952 -0.36596024 -1.4766297 1.5280093 -1.4661198 -1.7282935 1.5280814 -3.4606164 2.8793204 2.8112156 0.8315902 0.17023878 2.491428 -0.13571477 -0.5301662 1.9857208 -5.720151 1.3407907 -0.5415394 1.3562412 -1.2777888 1.3035862 -1.1826379 1.9565777 1.135516 1.4192381 -0.3221313 4.977619 -0.20489764 -2.12978 0.66883737 1.6948739 1.8283358 3.4720614 0.16682735 1.1290843 -0.7190359 -1.3109415 -1.7383324 -1.1010575 -1.2200006 -3.5055754 -1.4041612 4.346053 -0.01664859 -0.6527947 0.48556626 2.5266948 0.82032394 5.3618054 1.4833555 1.8355298 -2.1866143 0.099226326 -3.6283133 -0.166351 -0.5039818 3.2442718 1.2775186	L-lysinium(1+) is an optically active form of lysinium having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a lysinium(1+) and a polar amino acid zwitterion. It is a conjugate base of a L-lysinium(2+). It is a conjugate acid of a L-lysine and a L-lysine zwitterion. It is an enantiomer of a D-lysinium(1+).
440994	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	Beta-D-Galp-(1->3)-D-GlcpNAc is an amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
15307925	-0.28145915 1.5083103 -4.483335 0.005438976 -2.8151631 -7.3791466 -6.7285986 3.4002624 2.5003724 5.2506785 9.878385 -10.841213 -3.0205455 15.63953 10.998783 -3.6236382 12.279604 -0.25759786 -15.837784 2.2333906 -5.024578 -13.770509 -1.2717196 0.3639374 1.9811273 1.17008 -1.9588128 13.098322 -1.1638267 -7.266023 -0.0921177 -3.5413222 4.5887394 5.4278555 4.000351 3.4258761 -0.25956544 4.240693 0.8844422 -5.4137154 0.58260745 2.588345 3.529184 -15.013995 3.4305484 -3.1307473 6.832285 -4.5846543 3.6144753 7.6959543 6.9913983 -3.3454902 8.654739 6.968569 -2.030425 7.399449 -8.198032 -3.9512584 -3.6008976 -3.55617 6.2136664 -5.576537 -4.5131273 3.0439713 -1.6649953 -4.2796206 5.8083696 7.265412 -0.9191482 3.8440921 -1.1375096 -5.595647 -5.031847 -0.27057397 0.66049373 -6.4298954 -2.7628133 12.81648 9.743913 8.74244 2.3209417 -4.807188 -1.5524541 3.7757757 3.0091627 -3.419156 -0.6846791 -6.069519 10.350506 -3.95753 1.9652935 -6.0975676 -0.7664678 -4.282782 3.7835674 5.014256 1.3879863 3.6112058 -7.0051117 -3.2560792 -2.8167672 -13.266645 -8.011876 -1.112758 7.7530317 4.748635 1.3184657 -6.9185266 2.360724 -0.042829335 -8.1383705 1.3173492 -3.3144715 -0.2952475 9.193634 -2.9623957 0.58880794 -4.8961673 5.54104 11.502769 6.508387 0.49082 -4.4116316 -1.4831921 11.704933 -10.78183 8.83903 4.3460255 -7.2961664 7.616309 3.6926818 1.7795689 -9.341655 2.2317147 13.684737 7.910005 -2.0698895 -2.0616672 2.9825847 12.393572 -4.750511 -4.237191 -2.4638462 7.88512 9.357818 -6.694864 -3.8834596 -0.834975 -7.2730613 -3.8859854 4.9451914 -6.2520604 -17.655628 3.406073 -4.2606316 -0.009832136 6.0222883 2.2633955 1.3656716 -8.215982 -1.8374689 2.3840044 -0.32922947 -7.34666 8.399668 -1.7384939 12.151325 7.4127526 -8.439779 -7.3727818 0.9745211 9.119987 5.32048 -2.3932045 0.24101645 -2.2342694 1.9509387 1.357739 -4.087579 4.4162846 3.135189 0.053480938 -11.465103 -6.7101045 4.881661 -1.5824165 -13.926976 8.9240675 2.0360143 3.0165443 6.438382 -0.54044205 -0.9213982 0.4864236 -2.7914798 -3.448386 8.731936 -1.7928643 -1.8447833 -0.5057702 1.642864 -8.69557 1.9451709 5.92029 -2.316956 0.9542487 2.4765222 -4.8797297 4.8793507 0.93461585 -6.1081505 9.263254 -0.6307389 -5.6609864 6.109514 -0.6059439 -1.1248164 5.6666684 -3.0863528 -3.4217942 5.013916 -11.62927 -6.276521 -4.1488223 -3.9587693 -3.7397099 8.823105 -3.3025954 6.9973416 -2.858451 7.885291 11.882814 5.195047 -4.6360493 -3.1768858 -0.47477806 -0.23360881 -0.42157823 -2.9947748 -10.854968 0.24253513 -6.0422153 -9.471148 2.2391386 -1.7628224 -2.581168 4.2649083 1.8908777 -6.860344 -2.395172 1.5213692 7.391789 4.59387 0.2879631 -3.4193575 0.91559744 6.0294247 -4.70704 2.923914 -9.402022 -1.7070336 -5.578979 -6.380961 6.8381424 -9.318403 -0.83734095 -0.4541111 -1.1061395 2.2701948 3.8851452 8.271615 -5.781252 -2.3862078 14.296148 11.913816 -2.9493008 5.996905 10.644656 1.1462322 -4.263333 -14.351624 -5.7453904 -6.2079353 10.063026 6.9849486 -5.533226 -3.004402 2.9440348 10.879841 4.727008 2.786638 1.6205845 12.211522 -1.6095103 -0.19204661 -7.5960045 5.7652044 -1.8762517 2.77993 5.8544383	Pyranojacareubin is an organic heteropentacyclic compound that is 2H,6H,10H-dipyrano[3,2-b:2',3'-i]xanthene substituted by hydroxy groups at positions 5 and 12, geminal methyl groups at positions 2 and 10 and an oxo group at position 6. Isolated from Calophyllum blancoi it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is an organic heteropentacyclic compound, a polyphenol, a cyclic ether and a cyclic ketone.
21307	1.0789106 4.2954764 -2.9671447 -2.7661088 -0.11759721 -2.4300888 -4.1437364 1.9458721 -4.0964737 1.4586885 3.36612 -1.7171139 1.2251543 3.0338163 1.3446807 -2.241462 2.7194922 0.82054543 -4.0735183 4.0861473 -2.329153 -1.8198473 -1.8935117 -3.2969718 -0.9640697 -1.3224694 -0.48480722 3.4914787 -0.28305513 -4.2455096 0.51310074 -0.5842407 1.611502 3.7848485 1.1425943 3.442408 1.3514194 1.7537647 -0.27847698 -0.34144056 -3.1003535 2.3093054 3.5089912 -0.8956489 -1.9816571 -1.8325001 5.435456 -3.557288 -1.4596446 1.0531125 4.9352884 -0.17708145 2.5229146 2.1046634 -1.85754 0.30556512 0.050743498 -1.5173956 -3.5658326 -0.17845379 2.1679842 -0.76927316 -0.07256317 3.1301386 -2.0605466 2.8305848 0.34811056 1.3498262 -1.4452922 -0.13525948 -0.15964541 2.930409 -3.2455535 -1.585439 -1.3472687 -0.6324638 -3.207446 4.3739295 4.122905 4.7462645 -0.24404964 -2.914764 0.7565502 3.6396883 -0.27950448 -1.9706314 1.2362058 -2.9104722 6.5768332 -1.6779349 -2.0582192 -3.6469274 -2.0436208 2.00863 -1.5058109 2.338228 -0.18967721 -0.899154 -4.4350586 0.5620735 -0.105452806 -5.09299 -3.6693525 -2.9501781 3.2152183 0.59843165 -0.6678103 -3.8848283 0.37072378 2.2464805 -2.2484038 -2.4784958 -3.317408 -1.6236708 3.4731116 -3.0588531 1.5506368 1.3058224 -0.10717887 4.311126 0.65343577 -1.9445205 -1.6068463 -0.22963886 6.146285 -6.0689325 5.2409935 3.8534222 0.5913094 1.9505317 3.418385 0.39611158 -6.4732046 2.8246408 4.481929 1.1395861 -0.6635418 -3.513042 1.2954478 3.7607179 -0.5382144 -0.2821629 0.2728227 2.5969853 5.8013997 -3.8198605 -2.2955976 3.0197186 -4.717212 0.28678432 4.4352937 -3.8623576 -5.355832 1.6695642 -0.47900122 -2.5222003 1.7959431 -0.6846719 1.0952272 -6.3597217 -1.7602978 -1.2708153 -4.8325706 -1.0118603 1.6062968 -2.623228 7.4761105 3.7800715 -1.4671674 -2.7835639 -1.9822768 -1.049856 4.319684 -0.2661633 2.0426455 -3.1041105 2.6837847 2.3773565 -4.6365986 0.18958482 5.0624437 0.30193323 -3.5253878 0.66468877 2.1782641 1.4396533 -4.1781297 2.3197148 -1.4473095 0.5111055 6.6587834 -1.3550467 0.7279284 -2.3602762 -3.1426919 -2.3324487 2.8986073 0.301269 0.36834526 -0.48984236 0.8084773 -5.3443637 1.3702104 2.7752552 -0.021655886 1.2967229 1.5178006 -1.6054566 2.528284 2.5427704 0.9601489 4.3483562 1.4292432 0.8541785 5.1646914 1.2844136 -2.5901117 -0.066913925 -1.6932836 -0.46272725 3.916524 -4.325187 -4.561814 -3.0001476 -4.1310186 0.28815502 4.2864556 -1.9997349 -0.61362976 -1.8804113 0.24503703 4.5990896 1.8539095 -1.4507394 -0.25489348 1.3170247 -3.1672 1.1583613 0.4984777 -1.1346236 1.4052887 -4.4722724 -4.1208606 0.64718103 -1.863884 -2.5097396 3.3215656 0.2637881 -4.5298085 1.8038316 2.807307 4.836043 4.03213 -0.13896027 -3.2434568 1.3218356 4.395976 -2.0375965 0.3943372 -5.8292136 -2.0520341 -2.0801659 -4.395797 2.3207812 -4.7318106 -1.8541062 -1.8175056 1.7993325 1.8134031 3.4427457 -0.22272204 -0.075730786 2.1907873 4.9710445 5.838394 -5.5453115 1.1550064 4.330652 -1.5581589 -0.7535173 -6.5324693 -4.1469254 -3.0386138 5.7947474 2.6659725 -2.1523569 1.8535898 -0.79014516 2.5682876 -1.2527634 2.7792428 -1.0935256 4.7660317 -1.7223909 1.2624426 -5.8015313 0.75215036 0.80672306 -0.7038621 2.9819896	Carboxin is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxylic acid. A fungicide for control of bunts and smuts normally that is normally used as a seed treatment. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an anilide, an enamide, an oxacycle, an organosulfur heterocyclic compound, an anilide fungicide and a secondary carboxamide.
124079400	-0.4651509 1.7301891 -4.2662745 -9.090345 -9.34419 -5.7067533 -5.048677 2.4842646 -1.6215506 6.69208 7.8642087 -9.099954 4.7115116 6.844675 3.8094583 -6.5121217 4.8163815 -3.09264 -14.683773 -5.3355203 1.6103303 -9.240527 -4.2248173 -7.1888776 -3.0179696 -5.9933195 2.94346 15.382732 -4.1501145 -6.3404236 -0.8206276 -3.7310843 -0.58941925 1.4195882 8.082099 5.2796454 -1.9724429 4.5692725 1.4607078 -0.6824287 4.7989545 -1.7831972 -0.8568912 -11.955998 -4.3970976 -0.11824718 1.1711577 -0.109146 0.34722704 7.832528 9.480792 -4.751205 5.5751576 10.950067 2.5346076 0.63796914 -5.052149 -4.81671 -2.6906357 -6.1822953 3.1666224 -5.997885 -1.2705191 10.1693 -6.2721124 4.42062 7.7151675 1.2191744 2.4967537 5.1510324 4.5914927 1.9484383 -11.977905 -0.8851245 -3.1229403 -1.6014915 -7.8413677 6.7441506 6.578728 2.2635043 -4.54712 -0.644196 -4.2249155 6.8336673 3.6955845 -2.3709538 1.7182789 -4.735947 7.902996 -2.0314846 -2.1430151 1.1052251 4.495888 -1.1286815 -1.4807523 3.8092806 5.4750986 2.2202652 -0.9200615 -2.173585 4.3902016 -7.281746 -10.296189 -3.6549556 -0.80624473 2.719089 0.098431036 -1.2714522 0.4700365 1.4417095 -2.3793209 -0.9430192 -10.524737 -3.77195 1.6276025 -3.201456 -0.4626388 3.370111 5.1505346 12.989078 5.763187 -0.0064951777 5.579287 3.4838827 2.8357406 -12.118472 9.177558 6.982269 -1.2851795 5.059815 9.000318 -1.4504838 -13.228674 5.5541077 12.584663 1.7739711 -0.37082872 3.4916527 17.820608 11.008195 -8.078838 -2.9850392 -7.104289 6.103864 6.8282356 -18.882772 -3.1092885 0.74549955 -10.484749 -0.22715433 -3.664703 -1.5525837 -20.85545 7.5320687 4.4991074 -4.4829955 6.983603 9.607953 8.5693035 -7.23302 -9.894837 4.4216437 0.01828529 -9.673251 3.4217715 -2.9835017 5.4264255 9.4379225 -8.619227 -1.606459 1.8955756 12.989751 1.4024789 2.7913408 -7.830748 -4.0737014 11.153806 10.693249 -4.897137 -4.771819 0.57443285 -1.2544637 -10.759494 -3.447831 5.161468 -1.3518113 -10.523354 6.7699285 1.1461425 2.3313549 2.656274 11.051064 2.767042 -1.1751863 0.6436948 -0.7882673 11.664699 -0.72558266 1.6872325 5.2199163 -0.21263298 -4.5468936 2.5260894 8.134338 -2.5189562 -1.5582387 6.165961 -5.9938726 4.506464 1.3412621 -4.407058 4.906538 1.3821507 -7.6764917 5.839942 0.67555445 3.135756 1.5487576 4.2122097 1.526982 0.0419091 3.4784305 -5.9710083 4.6417513 -11.090718 4.2339873 0.5033709 -0.025952011 0.0674181 0.71459055 3.932854 3.7481782 -1.2066686 -7.1827435 4.442438 0.35866243 -0.1208996 -5.869977 -3.9182823 -8.136991 -1.3015524 2.8384392 -1.5155461 -2.8007963 -1.89936 -0.22506312 0.706548 1.8647631 -4.7432265 1.6612699 2.7542381 1.5888174 -0.52189267 2.0483346 0.23790263 -3.3281944 3.5063999 -2.9681728 1.9999131 -3.5229113 -0.566838 -11.380442 -5.823203 0.28815135 -2.480328 8.657411 3.5519319 6.713683 3.5030625 -1.3127289 0.21105169 -6.2044263 2.4642541 11.766707 1.9046677 1.1959292 1.79088 8.7273245 3.0625615 -2.8537116 -15.580799 7.0180798 -6.6609964 2.3459687 6.032393 -3.8261385 -1.2324315 2.3072453 11.037039 5.543227 8.668667 4.6952906 8.031298 0.3005523 -2.393145 -10.399499 3.1490395 2.7683277 3.0564725 6.030615	Adlupulone(1-) is a beta-bitter acid(1-) that is the conjugate base of adlupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an adlupulone.
11567473	3.1504433 6.0767283 -6.180958 -0.3439953 -1.3707049 -5.6740355 -11.630659 2.1330914 2.145343 0.8030893 3.7735157 -7.424848 -4.292409 12.356418 -2.017817 1.0102248 11.459994 2.9977448 -12.9240055 9.401639 -5.842538 -2.2341545 -5.8066072 -7.9052734 -4.27801 -1.7088203 -0.9646726 8.616713 -1.8382443 -2.7611227 3.6364326 1.0465041 5.2258444 8.07046 7.3452444 0.36411822 3.9741523 4.2804146 -1.3907213 -4.7995634 -3.561194 2.9079666 2.5588434 -2.7722902 -2.5025508 -1.9450228 5.30008 -4.0573993 0.57115 1.1810545 6.7431655 -1.6210642 3.0682223 4.204366 -4.433502 0.13933778 -1.2351416 -2.8223877 -5.742226 -3.4899616 2.2162397 -2.71915 -0.8160055 7.1346235 -2.7842367 0.2577638 1.2383982 5.2580895 0.18789619 1.7319268 0.009294391 2.8404362 -2.6821184 -2.8448472 -2.3560176 -3.7618418 -2.929389 10.2108755 12.725915 8.095733 -2.6485634 -7.2414794 0.036879927 9.725332 1.2355146 -6.508982 3.3416817 -0.5961031 13.839792 -6.9415917 -3.1302915 -6.5932817 -2.0517056 0.4045795 -4.218014 4.3020244 -1.2492453 -4.8959413 -5.2267947 2.74366 2.6890986 -7.0347567 -8.645702 -1.8085008 7.5276113 2.7480683 1.4345589 -1.6105311 -5.1935377 7.425048 -1.7349366 0.4017674 0.4244853 -1.6374869 11.293161 -9.053938 -0.6911518 3.5565445 7.1515017 8.291289 4.373853 -3.8904128 -8.160612 -2.093624 8.273242 -7.7939606 13.881844 5.8235345 -2.178503 6.0670586 5.4115133 -1.0647736 -14.699344 7.723697 16.502243 3.0024307 4.959406 -1.254941 4.5958533 10.272105 -0.5158022 -2.3074648 3.790274 6.725374 7.3528414 -4.173441 -7.756474 11.041028 -6.7625065 0.8075964 4.095866 -1.8310015 -7.2077703 1.5797626 -1.2910633 -0.98953015 8.640589 4.2176147 2.8837965 -5.3534126 -6.404094 -3.4441686 -10.44538 -1.4592702 0.18586409 -10.5208235 14.948737 4.347909 -3.468032 -5.318437 -4.0926743 -1.244725 11.860454 -6.0464015 3.982708 -2.5583408 2.2899764 3.4597006 -3.4147785 4.514054 4.8910065 0.33749458 -3.0622394 -2.6719377 7.552452 -3.439574 -3.171353 0.95295036 2.0434203 1.6881081 12.364896 -0.9588778 0.10988522 -2.6883357 -5.2659307 0.79544765 0.75963074 -2.7333825 0.5321135 1.3791312 4.8231726 -3.4289594 0.9106131 2.8791888 1.3075581 4.65471 2.385995 -4.6711087 3.3645372 3.9856393 0.46901697 5.552354 1.0144569 3.1577058 8.714546 4.1842375 0.18720415 -1.2665514 -5.7045836 -1.7387121 5.8443766 -8.97161 -7.0392323 -5.385684 -6.212772 -2.5658183 0.6872427 -5.487258 0.81620556 -0.9557032 -2.2581697 6.2788696 2.7243493 0.19139528 -1.7545114 2.862594 0.004321456 5.0334816 0.37237924 -1.4168087 2.719387 -13.275175 -8.797824 3.41253 -1.5819783 -2.7290263 7.2369084 3.8651676 -7.7172804 -0.085048154 7.700824 6.2409177 8.511294 1.125938 -6.786021 3.2895076 7.53591 -12.926871 3.403642 -7.0370417 -6.5405173 -1.8042393 -7.2351317 1.9568379 -10.351007 -4.7882094 -0.008532241 0.072987914 3.686728 3.615239 4.443765 -1.6070876 0.8257833 10.3489685 14.365873 -4.2644053 1.2286034 0.63953346 -6.898886 -4.006567 -10.622386 -6.575836 -7.315864 4.042162 1.9361031 -6.715843 -4.224338 -3.7324955 4.285384 0.28127602 2.8240805 -2.9060988 14.494151 -4.8201475 2.0195763 -11.660149 1.7681098 0.097181134 1.4771209 6.608589	Finafloxacin is a quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, 7 and 8 by cyclopropyl, fluoro, hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl and cyano groups respectively; an antibiotic used for treatment of acute otitis externa (swimmer's ear) caused by the bacteria Pseudomonas aeruginosa and Staphylococcus aureus. It has a role as an antimicrobial agent and an antibacterial drug. It is a quinolone, a monocarboxylic acid, an organofluorine compound, a secondary amino compound, a tertiary amino compound, a nitrile and a member of cyclopropanes.
5282905	1.2974797 2.854992 0.16800728 -5.3574376 0.70553744 -4.2669463 -1.6282046 4.4344854 -4.1430635 2.1950202 3.0524902 -7.631393 0.11566007 -2.1810815 -1.6252074 -3.3601506 -1.3038291 2.8055522 -6.656916 0.41998 -4.6047487 -3.507275 0.034969464 -10.054838 -1.8905393 5.299003 0.9462015 5.9627037 -4.5373216 -4.32375 0.45063466 -4.02201 -0.8310094 5.407737 4.6517463 4.8425922 -3.723988 10.237423 -1.7184216 5.983625 -2.7052374 -5.428906 -0.57664865 -1.3858067 -8.041271 -0.1554923 -2.3381605 2.7676945 -0.46503922 6.05968 4.6644087 2.9573321 3.864032 4.844763 3.1522648 -4.521681 1.74238 -0.4528876 0.4177393 -2.7188802 -1.0937855 -9.109783 2.1096594 9.711392 3.885884 0.11040366 0.34940225 -0.85057145 1.8505301 -0.91811466 0.14975125 -0.06895051 -3.578505 4.11306 -1.8159453 -0.15390423 -0.7313273 4.1224785 1.2365757 1.4558864 -5.25452 -1.8303723 0.47541532 5.104907 2.2374253 -1.6735682 2.4506848 2.665873 8.901627 -3.515625 1.4586 4.7490945 3.3916326 -0.6023067 1.0782233 0.07677333 0.27467126 -0.27358764 2.5148215 4.727022 3.8089538 2.7876334 -4.554729 -1.8280382 -5.504421 3.6962476 -0.27223262 2.3638318 1.8263438 6.4770484 -3.3703215 3.1257465 -6.4045777 -1.4782004 0.83041036 -1.1247663 -0.44311005 3.9651837 3.925172 7.2223463 7.491574 3.316556 -5.8832517 -0.47869307 2.2432683 -8.913341 5.0277166 7.8467426 -0.19392261 3.24445 8.838807 -4.521446 -3.6848137 3.0247717 5.050376 -2.461768 2.8671968 2.4044847 11.047208 -1.1449759 -5.635944 0.5397327 -0.29911864 4.405375 8.2415 -11.564807 -3.8762693 7.062539 -5.5147834 1.8992921 1.8973465 -0.8193582 -6.4195204 2.5618427 -3.2895832 2.270257 5.483958 7.9132953 10.548095 -0.49882013 -7.8724413 1.5183601 -3.9744494 -5.745426 5.1273084 0.24002439 6.018978 6.4710855 -3.772164 4.91964 2.3695967 6.681763 -0.41294804 0.62360877 -2.4112165 -0.5598876 10.442105 4.9125767 -9.124001 -10.531232 1.6078948 0.23438255 -4.8449945 1.6258931 6.1242805 3.5725212 -2.8398108 0.79212826 4.2792153 7.1781673 2.6257415 9.364519 -2.4543085 -0.5593163 -0.54768145 1.2689319 1.7535567 5.134811 3.6283398 0.65978223 -5.020276 -0.6098268 2.696093 3.5953808 0.9838746 -6.165233 1.004021 0.11525771 0.9217831 1.3372315 -1.7236528 0.03756517 3.5733001 -6.5920544 1.2174962 -1.0102876 -6.066308 -2.1847103 6.3407636 -3.2234888 -2.640246 4.22277 -3.829724 4.3974624 -14.022898 1.4396193 -3.7459896 2.1694736 -5.254772 5.8432918 -0.113658436 1.5120153 -4.258382 -3.9075336 1.5772896 0.3040022 8.432033 0.4349172 -3.6422489 0.30706918 -0.99805677 -1.907554 2.4073992 -1.6467677 3.568572 1.5906868 1.3512099 -2.2573717 -3.999743 4.4078984 5.3371925 -0.31032062 -1.7031587 2.1882079 0.063407876 -2.4276385 5.2185044 -4.9167476 -4.9698887 -2.8870628 1.3442085 -4.7861657 -0.28345492 -2.917306 3.6349175 0.53476125 1.3187938 -5.2526526 6.029575 -2.7538183 -3.141924 -2.8742702 1.059387 1.8696918 1.4891126 7.4311047 -3.3727918 -3.173438 4.365295 -3.3988597 -4.9463315 -0.1405012 -0.65432215 -1.4424907 6.6279974 2.0517201 0.76839054 -0.07152726 5.160025 3.2796705 6.711146 1.2581714 4.978356 -1.2869508 1.2387513 -7.0933495 3.8615692 -0.414848 3.7535465 4.8130383	14-hydroxypalmitic acid is a hydroxy fatty acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 14. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 14-hydroxypalmitate.
84305	-3.2498784 2.892811 -0.18913326 -0.9088911 2.1582918 -3.1084075 -8.407003 -2.032494 -3.2785382 2.6466172 9.626122 -9.066589 0.7571142 12.641244 6.8496237 -2.5925915 2.7695625 0.51305354 -11.9684515 6.863348 -0.578807 1.8763833 1.2938591 -3.5528355 0.66877276 -0.90455097 -5.6189084 6.0820093 -2.545731 -3.8435965 2.39736 -1.9038233 3.9936762 3.5121336 0.70870256 0.37519345 -0.76014715 5.0872016 3.7028384 -2.3456306 -1.6357095 2.8414807 -4.39728 -4.837738 2.9785452 -4.5621543 9.369634 -8.557226 -0.4790076 1.1252512 8.261784 -2.760697 4.0955305 3.2708254 -0.02010233 1.2469482 -5.2664714 -3.3046827 -6.0907507 -2.2105834 -1.8958694 -1.9492173 -3.7039514 2.948757 1.8793721 0.85066223 -0.9459448 0.040416263 -2.6260803 5.6199403 1.0129904 -0.7082256 -2.4953392 1.9110798 -3.3518631 -1.2697171 -6.193826 6.61345 8.649868 8.204274 1.9600427 -3.598271 -3.1876407 2.3244677 -1.6545304 -3.661521 -1.0393268 -3.0891154 10.02421 0.635039 -2.925027 -9.392881 -0.5739075 -0.84429026 2.3900282 1.6815801 4.6122513 -0.9337814 -2.181676 1.2313273 1.8936597 -4.9791074 -5.274452 -0.7648815 1.6125908 2.5060265 3.048609 -6.3043933 4.31092 2.837532 -5.411183 0.36289966 -2.7607818 -2.229019 8.554296 -0.20200045 1.9607403 -2.1062753 0.16396981 3.4647193 5.366069 -3.6125014 -2.6533258 -0.16105126 7.537126 -7.8053193 6.6852508 4.6974173 -2.1839826 2.933698 1.052171 -0.88186616 -5.362102 0.16273984 4.645356 3.2875028 0.036975384 -5.4567 0.46715224 3.6590345 -4.9994125 0.54989517 1.6109549 0.15283892 10.082974 -4.303666 -1.823911 1.1170719 -5.8689456 1.9951584 7.3877544 -5.049365 -12.002331 1.8064656 -3.2723725 4.8007402 1.9893596 0.1020986 0.074861616 -3.9260345 0.30540803 0.40613502 -1.8732566 0.010299861 11.254791 -3.172403 8.576206 6.0292687 -1.2848483 -2.8126895 2.1855361 1.7922735 5.763016 -2.6216335 5.0394745 -1.3529754 6.000103 -0.3117984 -5.5648236 -2.1204393 3.7960303 0.81104577 -3.0746908 -7.6749196 3.797398 -1.3338453 -10.889134 4.180894 2.2973793 0.81775165 7.1970057 -0.5813821 -1.0475388 -0.3927639 -6.338329 -2.890676 3.5900602 -2.0023723 1.7588053 -0.71811634 3.3049395 -7.9912453 3.4604497 2.499624 1.9393173 -0.16096306 -2.5638845 0.49027118 7.606595 5.3459315 -6.873125 9.259479 1.7550404 0.8180952 5.1730824 2.7879338 -2.4448028 9.124674 1.5512769 -2.219039 4.3207035 -11.579759 -4.2787743 -4.4248366 -5.7920256 -1.0851902 8.942943 -6.6733713 3.9212132 -2.2605112 3.647152 13.3252735 1.2159511 -1.9930763 -2.1212997 1.5426477 -5.049426 1.7124648 -1.1626134 -0.26006487 3.6083522 -8.5842905 -3.0895288 -0.44918388 -2.250416 -2.6944547 5.897164 -0.74355274 -5.709893 2.7193012 -3.9971821 7.4402514 10.686141 3.3049312 -2.396901 1.5755103 1.9978127 -6.5257373 2.6588387 -7.186895 -0.99639297 -2.937062 -4.932865 1.7465167 -4.9922132 -1.9254742 -4.006095 2.3885722 0.5021856 5.4602795 4.427916 -4.586518 1.9919903 12.863085 11.810617 -6.5920186 6.25425 9.023019 2.4800384 -0.7996966 -8.857675 -10.926834 -11.72108 8.149134 7.4399505 -3.0208666 6.1746616 -1.1814401 3.0129642 0.6221961 3.502654 1.948341 8.088164 -6.0272894 4.7664475 -4.0817075 -3.349279 1.5155644 4.2738776 4.176888	Fast blue salt B is an organic chloride salt composed of 3,3'-dimethoxy[1,1'-biphenyl]-4,4'-bis(diazonium), zinc and chloride ions in a ratio of 1:1:4. Used for detection of marijuana metabolites in urine. It has a role as a histological dye. It is an organic chloride salt and a zinc molecular entity. It contains a zinc dichloride and a fast blue B.
5281877	6.163325 8.616392 0.957138 -6.365646 -6.876956 -12.762225 -6.390446 0.3647704 -0.26687142 8.305626 12.853097 -8.513875 2.3028147 10.099214 5.8782516 -5.9344034 10.531522 -3.8346758 -17.517437 7.562781 -2.8349268 -12.443977 -7.515153 -7.9761972 -10.710065 1.8233397 7.2037644 17.24736 -2.0648952 -9.825724 -0.60660595 1.0501713 -0.0052325055 8.44712 18.294485 4.012282 1.7493128 4.2192764 3.0929785 2.3126566 -4.407107 3.9367297 4.4854083 -4.733568 -1.7067373 2.828012 -0.25633252 -0.7187329 -1.6803125 6.958721 10.275915 -2.2365503 2.0574408 3.1449494 6.002088 3.794362 -4.316035 6.525738 -0.25940672 -2.005197 5.8428245 -3.9623075 -2.36576 9.458202 -6.652634 3.7099686 4.0136027 4.699087 3.8705845 -9.159464 5.777578 2.850043 -13.760109 -1.5184685 -2.1131413 -6.206144 -14.059487 13.352253 5.7393208 7.920488 -7.640353 -5.5719695 -2.913339 10.523361 3.872019 -4.468002 -3.3891869 -4.2596955 10.8990345 -4.8893223 -0.026446551 -1.9608599 2.1998796 5.470469 -2.1235008 0.7040381 4.6128893 0.99053156 -4.8069706 -2.1900754 7.5812573 -9.6828575 -10.192863 -1.0403135 2.997051 6.5362005 -4.2823234 -5.119481 1.371317 4.173609 -5.5635276 5.0230403 -5.7488003 -7.5793405 7.8875666 -8.634306 -3.9856894 7.5905657 8.006392 12.457232 8.021383 -0.06392053 2.0233402 -3.5580487 7.50928 -17.99119 14.856678 6.8763638 -7.7993164 9.279625 1.1899127 0.58724904 -14.760552 8.976346 15.481273 2.299614 2.310593 -1.9687102 17.70327 14.084036 -3.857462 0.189408 1.3448286 5.8835716 12.557687 -17.97735 -10.061546 10.72397 -6.6721315 -2.2930863 -2.601592 -0.4044606 -11.188095 5.0753307 5.7048593 -2.2286344 5.902067 8.185205 14.963976 -8.429915 -13.584429 6.549497 -2.7552085 -4.799866 1.7924368 -0.41514522 15.634099 12.3605995 -9.270164 -1.9542572 3.060469 13.742338 2.3360736 4.9275103 -5.239664 0.4643194 8.142289 10.02275 -3.616888 0.0123987645 -1.7344753 -0.53343815 -14.322185 -1.4198266 1.2914422 -2.2087545 -7.8845525 -0.9492571 -1.8910003 -0.30019835 8.956249 8.480973 7.216774 -1.4415698 5.209358 5.6272573 11.102898 -3.8590603 4.582397 3.955143 3.1360378 2.1340294 3.8660717 10.528235 -0.6941532 -0.8476677 4.632702 -3.4394546 5.752571 2.9375901 0.3126223 1.9895422 0.26161015 -4.060168 5.1104245 0.87733597 0.25642318 -5.025787 3.3675814 0.5417453 2.6101162 2.5005746 -8.494236 3.9461145 -5.3496675 -1.6719118 -3.4899018 3.2360928 2.7711902 5.2645864 1.426641 6.0882106 1.8276722 -4.097153 0.22524321 -1.126351 2.6197681 -4.683702 -9.163955 -10.715209 -5.458467 -0.59750974 -4.529303 -1.2244589 -0.5530298 3.0908003 -0.84168696 0.7922951 -5.890472 0.0818228 4.1590266 4.1606746 -2.6977022 2.8729687 2.3556316 3.7215312 5.355476 -6.088252 -1.7808944 -2.8726487 -5.6751823 -5.053958 -5.544598 -0.27695972 -5.550653 2.6084437 8.520219 3.06987 7.7053 -1.8629655 -1.7452962 -2.9867024 2.195261 8.105013 2.5664554 5.9407625 -1.6975801 3.2367048 2.6445956 -0.36434832 -11.354819 5.0886264 -1.0414728 0.44054186 3.7474864 -3.174591 -4.5459843 -1.0340347 8.894645 7.644986 6.37558 -1.233088 9.428451 1.1938249 -2.6857715 -12.184839 0.05358272 -1.1554425 5.322612 5.0321474	1-O-all-trans-retinoyl-beta-glucuronic acid is a retinoid that is retinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl residue. It has a role as a human metabolite. It is a member of glucuronic acids and a retinoid. It derives from an all-trans-retinoic acid. It is a conjugate acid of a 1-O-(all-trans-retinoyl)-beta-D-glucuronate.
70678999	0.3630603 3.4955862 1.7191243 -6.85709 -0.2739097 -6.153177 -2.1592505 3.693891 -4.0382204 2.313398 4.630072 -9.525079 -1.2064474 -0.7509205 -1.9788692 -2.1461868 -3.5282931 1.5570877 -7.7427044 0.619814 -7.157404 -3.9454837 -2.45379 -9.714971 -2.092371 5.785119 1.2269219 6.6290298 -3.5578873 -4.4985123 2.0419593 -5.203606 -2.5601969 4.94476 7.0630903 4.7819858 -4.653749 8.801099 -3.4715505 4.594673 -1.9178731 -8.171961 -1.4781071 -2.1352472 -7.950755 -0.02549529 -1.2378199 3.74758 -0.6393986 7.684431 6.0390024 1.9194168 4.415656 3.5462837 3.3573008 -4.962729 3.2616181 -0.08071709 -0.7206799 -3.2418582 -2.0867457 -9.209762 3.6478047 10.240185 2.4339888 0.71350247 1.6345162 0.1289587 0.65276563 -1.8087468 -0.83941084 1.5434682 -4.196779 3.0707932 -2.982136 0.18386166 -2.014702 5.019993 1.0590069 3.0687573 -5.855667 -0.6908908 0.22633511 5.6283073 2.770765 -2.7411566 5.11857 2.9528759 10.399966 -2.5411797 0.92726123 2.4435651 2.6365156 -1.5397514 0.3527258 2.3240812 -0.84765005 1.9429914 1.0626067 5.0809345 4.315719 3.6255069 -4.204031 -1.9203234 -4.1833205 1.853854 -1.1530123 3.8396823 1.5733651 5.686342 -4.0579643 0.66818506 -6.414945 -1.0437464 2.563753 -2.2878165 -1.7188766 3.5183756 4.9417267 7.711828 7.926085 4.825455 -6.8891087 0.8446659 1.053369 -9.717228 6.1515994 9.903142 -0.6103437 2.2172673 9.481893 -3.7019668 -4.124327 3.0613298 4.729862 -2.7041366 2.009904 2.208758 12.217763 -1.8121543 -6.4571276 0.13499609 1.4855751 5.4429955 8.8386965 -11.76992 -2.8576255 7.5544434 -5.852882 1.2154531 1.6013448 -0.20261025 -7.7559 3.3326745 -1.8294041 1.3393112 4.3928366 7.82788 9.892469 -0.36002254 -6.095081 1.659868 -3.7085953 -6.766841 4.242426 0.52320284 5.856115 4.864087 -3.0969143 5.711242 1.333912 8.196779 -0.9147557 -0.805281 -2.8742902 -1.8380623 10.608428 6.188777 -10.400551 -12.601177 1.1545479 0.80875254 -4.003772 2.0748286 5.651042 2.8343606 -0.79494804 1.4444383 5.121199 8.3864 2.9607077 10.510328 -3.2227204 -1.9627161 -0.67325664 1.4746103 0.34969816 5.3613834 3.9583094 1.3732488 -3.4395752 0.9369257 3.2356317 3.4047105 2.474204 -5.4919095 0.37682766 -0.29136345 0.750167 0.76705015 -0.6769737 -1.8997676 1.1234541 -5.2092857 -1.8913527 0.62220776 -5.12817 0.28444558 6.502791 -3.4811027 -2.4008358 3.091365 -2.1417308 3.4188447 -13.389739 0.72133255 -4.4516153 1.2753743 -6.314843 7.6999526 0.19491142 2.4626358 -4.7963133 -2.6751978 3.5575833 -2.1208334 7.279647 0.82912016 -3.5325952 0.49132136 -1.6704216 -1.5328473 2.8125544 -2.602767 4.9275618 2.8793824 -1.2484193 -1.9376609 -4.418927 4.9629793 5.132799 0.27725804 -0.29600406 3.6708663 1.146017 -3.1792834 3.8213112 -6.135753 -3.977717 -0.0006276965 1.3107306 -3.6536856 0.2296063 -1.8432121 4.521009 1.6065322 2.3964038 -3.653567 6.847084 -2.6443553 -2.6190288 -3.4864175 -2.0460534 0.8032725 4.7065372 7.726695 -1.315197 -2.5285313 3.80372 -3.4079394 -4.539876 0.18858168 -2.661563 -0.7320539 8.773078 1.856102 -1.7288151 1.0339333 6.256882 4.146574 6.6670294 2.1413724 5.8837056 -4.0479493 0.37769523 -8.577323 1.5850041 -0.42420125 3.343504 4.077385	15-methylhexadecasphinganine(1+) is a cationic sphingoid that is the conjugate acid of 15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecasphinganine.
25105144	0.6136391 11.796503 3.914174 -10.938322 4.4678264 -18.780867 -7.3821754 8.1522455 -3.8786654 5.9594774 7.756464 -15.577608 -3.6666908 3.3576279 0.17403552 -6.614715 0.18320018 1.972475 -24.760849 6.3683925 -14.076799 -13.368782 -5.3331723 -21.197725 -6.9160056 10.990378 3.3125503 12.425342 -6.5307193 -11.194524 2.0178814 -7.264876 0.909137 12.35282 14.048691 9.177833 -5.371091 20.521282 -3.7227516 8.499734 -10.2606325 -9.136362 0.22114736 -3.994267 -14.620373 -1.6889393 -0.59770423 6.0026455 -2.14089 18.827118 13.534411 5.3670254 11.771176 7.2152553 10.758347 -7.137805 1.7755308 0.7111592 -2.3535988 -4.579928 -1.1520803 -16.104906 4.301806 16.56126 4.183781 1.416341 1.5461318 -0.85181403 1.332735 -3.5797555 -0.45802185 2.7778463 -8.922602 9.172191 -4.695339 -3.0378842 -8.61357 12.877666 3.291697 5.704037 -10.586732 -8.309261 -0.52177215 7.9374275 5.282625 -4.0389915 10.464088 5.9237995 21.106472 -8.123228 0.8476646 1.9632803 5.604457 -0.72435427 2.4934175 -1.1297123 4.8643117 1.7117745 0.8122299 8.667669 9.816934 4.7146735 -13.38262 -4.076253 -2.9593909 7.3073034 0.47074804 4.287599 4.4897494 12.380767 -10.3525 4.9815407 -8.913801 -4.4495497 10.879452 -8.840212 -2.8016703 8.087639 11.310354 16.48361 17.721344 5.685399 -18.117277 -2.49712 9.314386 -25.589306 16.408823 20.10181 -4.1288004 10.300301 16.202225 -3.5967095 -12.499825 12.042222 20.622622 -0.62893957 4.788607 -0.61994267 23.463202 4.3299327 -12.206168 1.5126929 4.370781 9.949006 26.556255 -24.341024 -9.460309 19.051483 -17.728533 4.470787 12.107846 -1.7267349 -15.757129 6.4434924 -7.3964634 6.567039 17.120958 17.027996 25.230066 -6.103935 -19.33148 1.9485484 -10.785064 -11.489013 13.473216 -0.31819147 24.774603 11.60173 -9.431891 8.487703 6.9942613 14.756975 5.7425404 -2.31206 -2.724558 -2.594256 25.136593 12.270552 -19.892216 -18.340614 1.5854495 2.22415 -13.119806 2.4174984 12.700712 4.3332505 -2.7590802 -2.512225 8.272755 11.490234 11.134636 15.953774 -3.9230385 -1.0277736 -1.7908812 3.9024255 2.1938844 9.862718 6.283034 1.5494537 -6.6943283 -4.328682 7.039483 10.125651 4.93489 -8.940224 -1.9457803 0.6506828 3.6334844 5.20185 -2.2877953 0.55571055 3.6078923 -9.984461 -0.21749285 5.462403 -12.315053 -0.13140422 11.237193 -9.594357 -3.3925433 1.8241968 -8.949372 8.1755495 -25.216667 -1.4693013 -7.6935153 1.7554942 -6.3566437 10.128651 0.66253936 7.2106686 -5.433579 -5.6457214 0.32527992 -0.10582507 16.62083 2.877427 -10.1180725 -1.2049024 -1.4177787 -6.9982634 2.1184564 -2.8268487 10.792475 3.770444 4.2572803 -6.1904445 -7.9462485 9.197666 10.255795 4.317362 -1.1672357 6.1790304 1.9204278 -0.9637581 9.451743 -16.819916 -10.39803 -5.5431232 -0.8915099 -10.267585 -1.3700131 -2.7550497 4.0820537 -2.9930775 4.1666226 -4.877733 14.194159 -4.5194087 -3.9740355 -3.72396 0.3852072 4.878356 15.240723 17.85622 -4.856258 -5.9392576 10.84183 -1.0737988 -7.790889 -5.0741696 -3.7057862 1.0475166 18.396048 0.2125915 -0.44730985 -2.6092443 15.4956455 7.8918886 12.999539 1.2112596 19.85962 -4.0145464 6.1494203 -18.031897 5.128744 -0.9392217 10.180405 10.592777	1-O-(alpha-D-galactopyranosyl)-N-[8-(4-fluorophenyl)octanoyl]phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-fluorophenyl)octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
40846578	3.8245494 7.3235307 2.5719867 -8.162593 -2.4958909 -6.5239644 -5.322082 2.5395193 -9.869619 6.71731 12.88932 -6.9061546 5.1378036 -0.69372976 0.3059718 -4.9680347 3.1593215 5.7341166 -10.918748 2.206975 -3.5479295 -3.3656585 -0.067133844 -10.861015 -5.085933 5.7680783 3.3944666 11.148587 -5.453668 -7.773463 0.039727148 -7.7818637 -3.4849815 5.8384557 13.211475 7.9438357 -0.47408226 10.153109 -0.48353308 8.659033 1.4668443 -10.2997055 -1.9812587 -1.8849014 -9.899988 2.9144628 -0.04118711 2.133688 -3.670739 5.2874336 10.144216 5.8547564 7.7086997 7.0821915 4.1044693 -5.9539533 0.36850244 0.60988766 0.035133116 -4.117671 0.38751632 -9.434417 0.5590148 12.474437 2.1267602 2.7149634 3.1314235 0.0889598 5.197745 -9.208318 3.6717703 -0.56202906 -6.6136208 0.9696804 -3.2797313 2.8481364 -4.0535645 6.8852 3.7831075 3.881011 -6.107507 -0.9257924 1.2574297 11.199795 3.076794 -1.9765455 -1.9369934 1.6420193 10.6104555 -7.410451 1.7102907 4.1207566 6.8640046 -0.9777571 -2.727214 -0.074405685 0.29525927 0.91755235 0.95454484 4.5320854 4.455119 1.8421663 -6.0468836 -1.7250694 -8.235044 4.472839 -1.111056 -0.39489305 3.929844 8.383142 -6.047738 0.24756485 -11.874006 -3.6386218 -0.4806818 1.7139015 -5.820851 7.9425726 6.8164935 9.844011 14.475122 -0.20234196 2.7466471 0.19895084 9.249417 -19.140574 11.110541 15.213884 -3.9000673 10.432025 12.3685255 -7.573349 -6.0704303 4.435276 8.485561 -4.2924314 3.047744 -0.34601724 13.908973 3.5209286 -3.0219944 -0.34339097 2.996577 5.954515 9.978612 -16.599312 -3.5818062 10.346685 -8.179989 -1.2033801 -1.1015497 -1.9236724 -10.63601 2.4198377 -2.5305312 0.8564866 1.667199 8.021327 14.757726 -3.8952577 -12.88745 5.6937304 -2.2662904 -7.070225 9.294935 -1.3592663 3.8297532 10.980327 -5.5598392 5.9989033 0.26562732 8.345911 -0.74395126 4.2244477 -0.5029158 0.67030007 13.007553 5.077093 -9.312059 -9.121966 2.7680573 2.7938578 -4.7712398 1.964207 8.045968 2.574651 -4.7071357 -0.28767645 4.5657806 8.676799 3.4345994 12.676373 0.79168725 -2.7371495 1.2318946 4.45679 6.188307 5.3902125 5.9750013 2.0615437 -2.4584925 1.0271467 3.1270487 1.9840677 2.1084893 -5.677352 2.5555637 -2.8916702 3.2499955 -1.012633 -4.4971385 1.2803191 6.6471677 -9.098387 4.37855 -2.7232895 -1.6943084 -7.148356 6.260119 -3.3372738 -3.487353 10.244373 -7.5281687 4.1042004 -17.882269 5.046235 -7.417052 -1.2523955 -6.7370224 6.036624 4.685445 2.422018 -3.8998399 -6.196436 4.0566244 0.73050916 11.036845 -2.933175 -7.3031964 -4.1939764 -0.95368177 -0.8018151 1.7742465 -2.6450872 0.77670205 3.7063942 -1.6275175 0.6827463 -5.3228016 12.4144335 10.289675 2.0116725 -1.0791236 2.8470142 2.9049995 -5.5366263 11.150005 -3.595936 -7.21098 -5.8479567 5.069497 -5.7321486 -4.1077456 -3.461464 2.9708576 2.6663156 5.8995805 -3.0830653 10.278195 -3.4494054 -5.2824736 -2.4971411 1.5035081 4.409155 -0.42202753 11.127578 -0.04172856 1.9414493 6.297639 -5.1868234 -8.184146 6.093375 -4.3947816 2.1829088 9.068686 8.029642 1.7925665 -4.621884 7.25937 6.7982683 8.725584 1.6552382 6.439174 -2.5044441 3.2717824 -3.5010147 2.240251 1.1347181 2.3039882 2.1310682	N-arachidonoyl-L-alaninate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-arachidonoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-alpha-amino acid anion. It derives from an arachidonate. It is a conjugate base of a N-arachidonoyl-L-alanine.
146014771	2.356651 51.00495 -1.7418184 -85.177376 14.901822 -60.17219 -24.878262 53.21193 -39.657738 28.529833 37.773304 -47.820538 21.411451 -39.78864 -3.2952516 -59.272293 3.437457 0.18686642 -74.91796 47.925117 -65.420364 -74.04052 -37.380016 -84.802216 -28.744019 36.918293 61.3155 31.237614 -37.470325 -71.63107 3.1851363 -28.531311 7.0650043 67.528275 24.346422 53.84522 6.0071883 64.07556 6.994853 73.93987 -32.298244 -5.3873744 -18.607094 -6.0817637 -71.80659 -11.30685 21.12316 -1.6360252 -27.50262 55.332676 59.26918 32.31441 34.082764 48.01842 47.57397 -11.410196 41.379425 0.15236822 -15.79313 -30.50304 4.621552 -28.209347 57.370895 26.840425 -37.61519 23.952778 39.52553 21.243296 -2.1548793 22.35415 6.6613784 45.540054 -78.867 6.422096 -41.279354 -5.539799 -57.21738 -4.0968785 21.801832 55.057404 -61.613438 -64.366135 -27.125841 48.26483 43.89774 -21.974102 -6.3408585 38.055897 55.792404 -10.351177 -27.313726 -4.1318045 -7.305116 58.40976 -1.3369644 6.6943097 22.208494 -17.205475 -26.079329 16.747833 25.445457 -0.9298171 -49.685387 -34.7388 16.722399 -30.806355 -23.233625 -18.694572 -6.3073106 56.430023 -59.917854 -30.918543 -65.05979 5.628043 34.53 -30.322971 20.89925 39.573734 -6.851521 65.10687 49.15249 -32.289116 -36.72274 -7.0827847 50.648067 -68.44129 99.5192 70.64363 -5.775195 57.34813 85.147514 7.3973403 -55.05992 69.056046 70.00841 -22.826426 -22.934933 -22.167921 109.35095 23.649122 -13.142276 -38.102577 10.129767 66.380486 69.62063 -91.609566 -10.4767475 53.290066 -80.17439 1.1009817 47.01472 -9.443383 -39.734035 21.255066 -19.188534 -16.473251 77.47222 38.379 59.654285 -61.66709 -82.56948 -8.23154 -50.340725 -50.595463 40.441936 -64.17541 90.825356 38.212223 -49.82402 -3.303141 -30.635569 13.216297 46.443855 9.180762 4.988234 -30.779507 79.586586 74.43618 -74.91985 -77.2762 64.00078 -18.433786 -34.755817 31.484804 52.940037 23.300327 -24.086746 18.744589 16.370567 34.384037 79.18499 36.29593 7.783263 -25.961708 -34.345104 -10.29137 31.583355 29.132832 11.32869 -24.252396 -36.116524 -52.749847 25.765064 58.32701 -29.227314 -14.58991 31.49615 36.36284 46.4019 40.87494 15.0547085 22.000214 28.073076 -1.4552394 38.85296 46.065346 -67.83699 -0.82706505 8.614427 4.82979 17.094791 14.455466 -50.283222 15.386116 -70.1036 16.510077 18.325241 16.467718 -47.563046 11.540709 -16.929705 21.471123 -69.25266 -51.28811 20.430725 29.288515 29.20515 1.2850599 10.35847 13.806732 50.814674 -5.965351 -19.622211 -11.8728895 22.215714 -30.619047 11.278423 -8.737937 -32.33176 31.558153 82.54368 32.010723 8.025329 18.181576 -47.725147 0.74790454 72.938515 -31.770653 20.457497 -41.980312 9.162134 -75.8093 -25.038074 16.677519 -1.2488356 5.5900593 8.496269 55.101337 55.0084 -19.126165 -24.437576 19.687983 46.215294 47.771904 75.1122 -41.93051 -10.903071 2.486463 -19.675411 3.0614727 -47.487873 5.544331 5.0530066 28.261976 60.06881 -7.059428 16.253954 14.0357 38.715992 -43.685345 90.83674 -30.921595 53.1795 -12.856127 -8.351915 -82.26909 21.921883 22.357025 35.954674 34.363552	Mature microcin B18 zwitterion is the current microcin B17, CHEBI:64624 is a precursor, see fig. 2 It has a role as a DNA synthesis inhibitor.
5318606	-3.6177783 4.4963703 0.39206377 -3.0014164 0.7157588 -17.317947 -3.2858796 2.8461769 7.152594 1.8088685 8.128984 -12.125176 -4.627743 16.647242 11.265444 0.018331721 9.770523 -4.087432 -23.837631 10.228763 -6.202855 -14.435729 -3.5961168 -8.029384 -0.7225312 0.21483645 0.2945455 10.510426 -2.3357022 -3.627066 0.20077625 -1.0932316 6.7554975 7.6188216 8.64248 3.978141 -2.146642 6.13669 3.2158215 -2.9994965 -5.9246197 1.8264232 -3.2227283 -7.9738894 3.2094862 -0.65960366 8.423006 -1.3947148 3.7346811 18.512436 8.352752 -1.0295423 6.388375 5.0635185 4.045748 4.1476393 -9.805439 0.005543839 -3.9305594 -2.955556 -2.480909 -6.9537406 -1.611893 2.9568725 -2.8908653 -2.5278254 3.1398134 4.811211 -3.2401135 2.7611299 5.73315 -1.0111418 -3.9912546 2.8235056 -3.1396074 -9.074417 -13.714358 17.563107 8.67515 8.529521 -1.8848407 -8.549838 -2.6878846 0.74880654 3.8191977 -1.2017417 2.7574575 -1.5834637 14.154225 -6.555976 -1.6288906 -8.198455 -1.4276725 0.21618246 2.610586 -1.046647 5.6698575 2.3862088 -5.6551375 -0.37288332 4.7367935 -9.642622 -14.459685 -1.9644221 10.390953 3.5607598 -0.93904054 -2.2593267 3.9797602 -2.348698 -8.697788 1.9294935 0.33962083 -0.66196597 14.282331 -9.264845 -2.3150449 -1.6702979 7.9157786 12.521073 10.016804 2.188407 -11.689819 -5.265792 10.706347 -14.321274 11.048523 8.675889 -12.772262 5.1769853 1.5996231 3.2368462 -13.128095 5.25525 21.7469 9.181444 0.6054169 -6.2844768 11.054514 14.699412 -8.031016 -3.0638885 -0.7969499 8.265867 20.40906 -9.752412 -5.123158 6.3821373 -11.7326975 1.1070915 13.632779 -1.4770362 -20.337387 4.518844 -5.9267187 7.160148 15.004609 5.624003 6.688854 -10.581289 -10.065007 1.7091472 -4.408662 -4.88785 13.512602 -4.6720057 24.253315 7.4397736 -4.732855 -5.386168 2.8781576 7.7221785 10.82455 -5.009197 -0.042400476 0.701881 9.3138685 5.4492025 -4.863344 4.781569 -1.2930923 -2.415756 -15.115492 -4.2933536 4.7701106 -5.202048 -3.834827 0.58098125 0.44891033 1.692264 8.608472 1.8030673 2.0499792 4.687697 -8.52837 3.088511 4.909279 -2.3196762 -2.223269 -2.735325 2.659579 -9.375386 5.50177 8.257182 -0.32019538 -2.254033 -3.5167134 -2.1673698 4.056285 5.0574665 -1.6655239 5.7035775 -4.2192154 -2.2646635 2.0007885 3.8392272 -1.9838405 5.5632477 0.3818998 -7.6667666 0.3304626 -9.13435 -5.1425595 2.1600535 -7.3004327 -6.95247 4.652584 -2.5133963 4.638363 -5.3940673 5.220568 9.920874 4.4670978 -0.7673584 -7.0417943 -0.75871825 2.504244 1.1255457 -5.951927 -6.228736 -0.71824914 -8.289958 -6.6932535 -0.49136624 7.6284204 -0.24290854 3.804006 -3.6870883 -2.8431904 1.1783385 2.3969324 8.299447 0.40795517 3.6121216 -0.6560938 2.445785 2.7084486 -13.849979 -0.61798924 -4.986659 -3.2098272 -9.189106 -4.011992 5.3403134 -7.9859924 -1.4335396 3.5457094 2.2147987 4.769582 5.361126 6.0046024 -2.6258721 -0.9577137 13.637484 16.063581 5.6703224 5.247338 2.3911157 5.814473 0.4994917 -9.141762 -8.583465 -4.979042 5.604693 11.243297 -10.511436 0.6598264 -1.752626 13.788749 4.9025574 1.7041909 -1.6501796 14.717347 -1.9102689 4.323084 -10.860386 2.9283988 -5.163867 6.5288057 4.7832184	Myricetin 3-O-beta-D-glucopyranoside is a myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 3. It has a role as a plant metabolite. It is a myricetin O-glucoside, a beta-D-glucoside, a monosaccharide derivative and a pentahydroxyflavone. It derives from a beta-D-glucose. It is a conjugate acid of a myricetin 3-O-beta-D-glucopyranoside(1-).
3080753	-1.5182854 5.7156005 0.10818398 -0.6880636 -0.5035449 -10.126074 -0.679651 2.9382555 6.738571 0.8159011 1.6195548 -6.6213446 -2.2147427 9.57563 1.0903832 -2.3709743 4.80494 -1.5408254 -15.33084 7.0959787 -4.0455737 -7.4565773 -5.108824 -4.7645874 -3.9442456 -1.0490868 -0.05903575 5.377508 -1.0566078 -5.594536 0.4871252 -1.6779097 3.6131454 5.1350737 8.168998 2.4980235 -0.9007485 5.5963373 0.02129275 0.76667106 -3.2510414 1.8488264 0.16698173 -2.3479624 -4.002798 -0.62135994 0.7329704 3.0643053 0.5204304 6.717127 5.963855 -1.7918147 4.345029 3.8121176 4.754033 -1.9414222 -1.3942777 -2.3628242 -3.7687888 -1.6297525 -0.66658485 -2.3630562 1.3687655 3.1985168 -4.2977223 0.7786553 0.9696423 4.4367275 1.0337837 -1.319971 1.203986 2.7454252 -4.524199 1.3934543 -1.2802217 -2.8271928 -7.6586943 7.293375 2.653641 4.6489286 -3.3935997 -6.7004285 -0.008982047 3.5867066 1.1160494 -0.96772647 4.9686313 2.808103 5.1878605 -4.505161 -1.3990703 0.53188896 1.5300932 2.2343023 -1.2252856 -0.28530893 3.6177235 1.1043096 -0.9237431 -1.9538121 1.0717583 -1.3841074 -9.544191 -1.73283 5.208696 0.6474636 2.6255677 -1.6363022 0.20527282 4.9243855 -3.826842 -0.59748834 -0.94186443 -1.7469835 6.6142387 -3.4018457 0.85618883 0.8940719 5.4952817 5.7015586 6.739557 -0.49390012 -8.790744 -2.856442 5.0904016 -9.685167 10.101684 4.1823497 -1.7191938 6.813711 4.637766 1.1843439 -8.51133 9.008116 13.753367 2.3519843 4.5038276 0.69655573 9.713807 10.084343 -2.2239285 -1.50975 1.3293704 3.714028 13.296123 -4.0270753 -3.9645724 9.015003 -7.71442 0.964422 6.6291847 1.3130445 -12.295097 0.94382274 -1.6105238 2.2940347 10.52357 4.846256 9.083475 -4.8828673 -8.909249 -0.13620047 -8.698821 -3.4111257 3.6221943 -5.63931 16.088594 5.282271 -6.1711583 -0.62167114 3.3748903 3.8048778 6.1980715 -2.577054 0.81763214 -1.208433 7.7378173 5.3342586 0.12744202 1.5947075 -0.8033493 -0.0966276 -3.6649947 -0.51477575 4.1639094 -4.3182907 -1.9857168 -0.82694757 1.2437162 -1.7956859 6.305925 2.4933434 1.459887 0.40644398 -2.6083517 4.039195 1.7249305 -0.97213215 -1.0126657 0.4511413 -0.8244247 -3.8225856 3.0949516 6.1984296 2.6896868 1.7912748 1.5256467 -2.2202513 2.6872275 5.1195836 2.5443773 1.7324668 -1.8172506 0.73689467 0.22276732 3.492555 -1.7274686 2.1883225 1.7797699 -4.106031 -1.4254918 -4.5090413 -3.4803174 3.3403492 -5.7701936 -4.6734877 -2.274813 -1.8480226 1.0363934 -2.7734926 1.3054113 3.056762 0.047388554 0.55711615 -2.8971646 -0.21958381 5.8977942 0.48660773 -3.8552659 -1.7697043 0.44106448 -4.9979863 -4.641875 -1.1008855 3.116974 -0.7176541 3.087508 -1.8195218 -2.5172486 -0.38920152 4.6521235 3.4688356 -1.4210792 0.8084036 1.2802818 3.8398979 1.4866353 -8.567506 -3.083364 -1.0902386 -2.743215 -5.0681834 -1.6955874 2.3239937 -1.4912297 -2.0399122 2.2414536 1.2376084 2.2838883 -0.6755971 1.5951705 0.6020403 1.9067904 3.2150798 8.413278 5.0454803 1.5312188 -2.616522 1.3288553 0.729716 -3.57069 -3.0916986 -3.2646878 1.033736 5.703663 -5.0172315 -1.5015843 -2.6627457 7.090357 0.6985463 2.7563705 -2.185245 11.847636 -3.1447241 1.2652253 -6.6401463 -0.2987842 -1.3904461 2.8065622 4.5486274	5-methoxycarbonylmethyluridine is a derivative of uridine, bearing an additional methoxycarbonylmethyl substituent at position 5 on the uracil ring. It is a member of uridines and a methyl ester.
135397928	5.498013 8.245818 -0.27772588 -3.5140061 -4.395202 -6.9565716 -9.319293 -2.2179193 -2.3304029 2.1244287 7.845471 -3.8225293 2.8540235 11.64184 1.9752634 -0.1416975 10.32476 1.7396702 -6.6169734 6.7296767 -2.1791635 -0.79398626 -4.480546 -6.350428 -4.0593786 -4.983711 -0.11777043 12.215882 -2.158946 -3.2722168 -0.75740224 -1.8358676 0.66732734 4.859141 6.8623905 0.28656447 1.218647 5.8166523 0.6522213 -2.4736316 -1.2618955 3.358626 5.913644 -4.9464345 0.7847246 -4.7973685 3.190251 -2.071395 0.57978356 1.5006614 8.725845 -4.547242 2.1240056 3.9230065 -2.0061622 0.8741192 -2.8583226 -2.2355862 -4.948383 0.15586732 -0.08137247 -0.37721273 -4.995918 10.118542 -1.863488 2.2132201 -1.784398 -0.19471791 3.2493892 0.7566331 -1.1825371 3.9100876 -4.278504 -2.230214 1.3079021 -3.6174684 -8.080067 13.428759 7.308795 9.44592 -0.9309007 -4.0740905 -1.2044846 7.718831 -0.4872036 -6.319214 0.24256235 -4.778464 13.2018385 -4.087729 1.420278 -2.632363 -1.0206279 3.2263134 -2.891098 5.080467 -1.2623447 -0.54697233 -4.658068 -1.0004172 0.77194977 -8.903207 -9.080864 -3.5339713 2.869835 4.398117 -0.75587094 -9.662242 -2.028191 6.078442 -2.3013601 -2.4069855 -3.323671 -0.76612234 10.2701845 -5.872306 0.015109912 0.84229696 5.2948046 6.9869595 2.110604 0.22239313 -5.2154574 -1.396033 10.2322855 -13.154624 9.765423 4.646934 2.6748717 7.164077 5.1741977 -0.893655 -12.528062 5.0669346 10.695161 4.037644 1.0100487 -0.4394006 5.998183 9.197671 -4.8782763 0.17206973 0.22108236 4.6345997 7.34564 -7.0419693 -3.3979428 5.0038543 -4.417639 2.7214866 0.05795601 0.450877 -14.286468 2.7259924 2.0102446 -2.0056052 3.275575 3.2348583 6.8346734 -7.8404937 -6.1947594 2.5905652 -4.811717 -6.113732 -1.6138936 -4.1881266 10.77976 6.078343 -5.0631886 0.14051545 -1.5146323 4.170074 3.8733969 0.85226554 -0.051413804 -1.4899418 2.5820594 4.828265 -3.5699573 1.2305698 4.0627236 1.8109497 -7.1422243 -2.4291713 5.3359694 -3.4265366 -8.56866 4.081671 -0.100583985 2.3906682 9.420865 4.551923 3.3531518 -5.025921 -3.2113943 0.012017652 10.058361 -2.54331 0.9542425 2.8457031 3.4004767 -4.1123915 3.7185571 5.0296416 3.4232397 3.9331298 3.408463 -0.2828887 4.434315 6.250405 -2.5723605 3.3227897 0.560173 -3.7987914 7.328616 1.8025645 0.1998263 -3.4800003 -0.09653805 2.8661087 5.8804903 -5.8373184 -4.3941436 -1.9544863 -6.863362 -2.896974 2.676071 -3.0117712 1.9913386 0.8361727 3.0493813 3.6128123 4.774677 -2.3391669 1.57009 2.5082982 -0.5798101 1.0730408 -2.4977756 -3.3796241 0.94247407 -5.2740765 -4.6707335 -0.39075452 -6.173121 -3.8406658 2.296433 4.822794 -4.018421 1.1662371 3.3705678 3.9916203 3.0485463 -2.4027834 -0.8102913 2.1646545 3.2880363 -6.8680043 2.276829 -4.7610364 -3.2182372 -1.5448824 -7.4998455 -0.40874848 -9.209898 -1.4421126 -2.9396017 -0.5379286 4.6103015 2.1419985 1.0333084 -4.389216 1.0101124 12.860752 7.661937 -3.8351903 0.29509735 3.3493557 -3.5010004 -5.704724 -13.980332 -5.0661025 -8.865533 4.0874476 1.5356383 -4.3088207 1.5644547 -1.8951998 6.782174 0.22574598 5.112413 3.0356226 12.754859 -2.1325824 2.2796602 -6.6970153 0.95636904 -2.9001203 1.8274617 6.808451	O-acetyl-15alpha-stemmadenine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of O-acetyl-15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of an O-acetyl-15alpha-stemmadenine.
91846061	-3.818748 8.295058 4.251258 -0.38312513 0.8269479 -24.197828 2.935104 -1.4212763 14.823242 5.0369105 -1.1497688 -5.9727297 -11.764389 8.537253 6.058118 -1.9715066 6.8014216 -10.673303 -29.425613 13.175447 -7.065012 -19.716356 -13.117376 -5.754179 -11.202582 3.2974374 2.770181 7.148534 2.5049837 -8.09 2.8233073 -1.8755413 3.8025985 10.838785 20.864878 0.5191343 -5.8710766 11.9901905 2.7736602 0.37755758 -13.537741 5.0877733 -2.1642623 1.2371167 -3.8769574 -0.39285573 -0.90291613 7.550081 -0.9224698 25.531689 8.642269 -3.5277798 12.15409 0.74689853 19.2293 0.9486217 -4.8835673 12.087255 -4.0049386 -1.84371 5.654646 -8.761189 1.5536236 6.667878 -7.7323337 0.2806947 5.453434 5.55886 -1.2643234 -9.813689 1.3054224 5.453552 -13.282309 5.519012 0.5354035 -7.7696595 -20.647429 13.446689 -1.0003266 3.2122502 -12.325405 -8.975156 -6.3733015 3.8177428 6.423632 -3.0580099 10.859014 2.3729968 9.268011 -4.3308754 -2.2573764 -0.5581818 -0.1959633 4.5265403 -2.2861135 -4.885938 10.906323 3.6725025 0.7934609 -4.888704 11.549288 -1.6235403 -16.390728 -0.56801546 12.02642 4.9948955 -1.5288576 1.6016221 1.8437332 5.9109573 -9.45518 7.1708136 4.5159287 -2.5267174 17.426453 -11.837759 -4.4119873 6.658786 12.568892 9.040215 10.940576 3.56181 -13.177683 -5.0038133 7.4380994 -23.538206 19.855001 9.695708 -15.767767 10.260291 -0.30744696 5.5408044 -15.306641 19.461014 25.957409 5.1817408 6.2436075 -4.0924025 18.788906 16.803215 -9.036848 -0.13417178 3.9763148 4.7082148 25.960041 -8.441298 -9.7426605 19.184586 -15.501769 2.175293 10.72764 4.667622 -11.90745 5.342842 -0.2433202 6.4421787 21.904453 11.02176 23.390556 -6.3476405 -22.02003 2.0732775 -10.071971 -0.937804 6.840987 -3.0462186 33.4116 9.869026 -12.985493 -0.29422587 10.314419 14.171696 9.389049 -1.9706061 -3.6115987 1.0522363 15.269134 15.14968 -3.82298 -1.7290015 -13.050361 2.2667024 -12.540939 0.13262358 1.2655077 -4.824783 3.1805887 -9.543152 3.4948857 -1.5138755 8.560813 6.548534 3.5234237 7.573871 1.8829377 8.391507 2.1104813 1.5767586 2.7903216 2.3718386 0.5993641 -1.8580031 6.5273676 15.967037 5.829955 -0.97835326 -2.7308547 0.6947665 -0.34124237 9.068897 3.000279 -3.03289 -9.121656 -4.4105525 -6.432953 10.468359 -2.3813481 0.64024407 5.540316 -7.4542813 -2.3666117 -1.2559595 -0.99808484 11.288017 -4.779815 -11.639651 -11.798767 3.249363 5.592982 5.0233803 0.46444494 2.7563107 3.1521177 2.1127942 -3.4520657 1.4618928 12.878438 -0.8168172 -16.295738 -7.8068256 -4.56257 -2.0588002 -1.9419708 -2.3985941 10.53596 2.9408011 2.25236 -8.688726 -2.908945 -3.5566864 4.372097 4.3422465 -7.695796 8.112826 7.9271474 10.87667 0.36444515 -17.376534 -7.8028784 5.138757 -9.192093 -6.4274178 2.3036067 -1.1595935 2.1398847 -4.159581 8.784911 5.994309 11.686258 -1.9005765 0.91684335 0.22841683 1.6030805 1.0590863 17.588741 16.788282 -1.9762692 -7.8752174 8.76947 8.039696 0.03393948 -3.7578187 3.081684 0.6652471 11.291369 -10.560386 -7.1911697 -5.5074186 14.545601 4.5320983 5.441843 -7.8975153 21.266392 -2.356722 4.5204225 -18.028515 -2.9680681 -4.823183 9.405006 4.8299265	Alpha-L-Fucp-(1->6)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds.
91855946	-3.4561813 4.971529 2.4495213 -0.7028685 0.09927674 -16.194715 2.2196665 -1.2381091 9.699881 3.899209 -0.515062 -3.9512262 -8.108229 5.4282117 4.0584936 -1.1606268 4.902936 -7.8087983 -19.57324 8.76537 -4.9800825 -13.791971 -8.998228 -3.7094967 -6.8084745 1.9226274 2.1020977 5.0360403 1.6972651 -5.5896997 2.3497534 -1.6719209 2.3221292 7.3971786 13.850722 0.54658186 -4.4435635 8.03726 1.9065545 0.46441567 -8.712343 3.6201742 -1.4509234 0.55682707 -2.6371546 -0.52313715 -0.73252326 5.5656133 -0.62567693 17.47581 5.8898253 -2.52457 8.643674 0.76441586 13.027607 0.5333423 -3.4550118 8.799057 -2.7650037 -1.4849024 4.1174393 -5.753386 1.6190422 4.358885 -5.65484 0.55662614 4.189594 3.9818933 -0.861851 -6.355112 0.8560174 3.6153798 -10.034248 3.2165964 -0.12108173 -5.82092 -14.44762 8.579214 0.12573522 2.1819193 -9.046736 -5.9623117 -4.7905245 2.940389 4.7434683 -2.511429 7.1515594 1.2843208 6.5580235 -2.4533641 -1.7423291 0.03769697 -0.3654736 3.6459274 -1.9328243 -2.9164605 7.155291 2.6017997 0.5926475 -3.4614651 8.189345 -1.501054 -11.1937895 -0.43487132 8.274847 3.117076 -1.9479232 1.1608095 0.97966075 4.346286 -6.973266 4.844241 2.7229283 -1.5471663 11.652601 -8.42158 -2.5424266 5.1038647 8.153813 6.471145 6.967555 2.641585 -8.330765 -3.3983326 5.58012 -15.42228 13.974159 6.7072396 -10.798882 6.9836454 -0.07607746 4.271041 -11.347643 14.046901 17.180046 3.1462643 3.6474407 -3.095138 13.758374 11.61399 -6.199783 -0.4694088 2.5891123 3.5742908 17.208113 -5.972797 -6.5437946 13.138688 -10.80459 1.1339136 6.509482 3.2369337 -8.381016 4.0777206 0.32017386 3.2635226 15.210184 7.3227277 16.115828 -4.5094104 -15.194187 1.3788558 -7.158009 -0.66793823 4.446071 -2.1097567 22.21553 7.024059 -9.707724 -0.33011967 6.9532647 10.059154 6.3185573 -0.60158724 -2.7471352 0.16744097 10.535022 11.075678 -2.8021553 -1.717701 -8.806938 1.3394964 -8.406212 0.31011146 0.35800633 -3.4179363 1.56123 -5.9603143 2.8621895 -0.56902635 5.8766756 4.435545 2.6286879 5.1268387 1.2723951 5.3032475 1.8320382 1.0946119 2.073747 1.7349932 0.58738345 -1.287705 4.41593 11.110479 3.627031 -0.37784004 -1.2592254 0.7607328 0.1593951 5.9100933 1.8905395 -1.9615645 -5.7258034 -2.777895 -4.1831794 7.052848 -1.5218172 0.41608527 3.456501 -4.597557 -1.4603926 -0.3403612 -1.0293423 7.9382105 -3.493579 -7.6951537 -7.665783 2.7350783 3.2879372 3.8753905 0.015179172 1.9298507 1.6398311 1.4105377 -2.3379974 0.9958684 7.7843237 -0.80807924 -11.224553 -5.307433 -2.8983874 -0.6495757 -1.3390841 -1.9727739 6.8272104 2.0315332 1.866798 -5.4199967 -2.3350782 -2.6756182 3.4007235 2.94008 -5.44993 5.781832 5.0256524 6.7272534 0.60962427 -11.349316 -4.751653 3.7562063 -6.0766616 -4.530863 1.2202402 -1.0008357 1.1789484 -2.3124816 5.7002077 4.589789 8.731659 -1.5547242 0.8888959 -0.51506376 1.2007989 1.1636461 11.704966 10.734145 -1.7165729 -5.0965157 5.823711 5.6573377 -0.9604038 -1.9068508 2.7103105 0.9277991 7.6660423 -7.2989135 -4.9059386 -3.2906322 10.112302 3.1655002 4.3153934 -5.735236 14.266169 -2.0785935 2.434103 -13.068061 -2.0095696 -3.1322622 6.5215383 3.1589105	Beta-D-GlcpNAc-(1->3)-beta-L-Fucp is an amino disaccharide that is beta-L-fucose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. It is an amino disaccharide and a member of acetamides. It derives from a beta-L-fucose and a N-acetyl-beta-D-glucosamine.
517165	0.35745847 0.43092167 0.1798167 -0.9418103 -1.7043806 -1.7444047 0.25820658 0.61363757 0.15041253 1.0789936 1.4500048 -0.67068547 0.062026832 -0.66382474 -0.09487695 -1.4515184 -0.4173857 -0.5744817 -1.0341462 0.2890366 -1.1474359 -1.7999305 -1.0729264 -0.82524997 -0.59660554 -0.25383544 0.7110178 0.97073644 -0.430484 -1.4216256 -0.8664204 -1.4715395 0.15482238 0.66901255 0.78981215 0.9398328 -0.27351353 0.68136066 0.36032334 1.9208853 -0.50508523 0.48732355 0.09539035 -0.22405592 -0.33651164 1.1341052 0.5468385 -0.059638407 -1.0086849 0.35427773 2.1310844 -0.4303423 1.0487348 1.6674193 1.542963 0.19088918 0.46375895 -0.57568985 -0.6691083 -0.11121087 1.1500978 -0.42951593 0.04175529 0.12421336 -1.2784282 0.8642895 1.3365989 0.32575744 0.13405883 -0.29490432 1.1718438 0.44231784 -2.1669354 -0.73153424 -0.9764874 -0.9467294 -1.4071909 -0.7281746 0.48723978 0.20842753 -0.72161436 -1.4400805 -1.1968416 0.2242592 0.61821735 -0.7330462 -0.33792785 1.0635107 -0.063825786 0.80416125 -0.40431076 0.5516887 -0.32034227 1.0795282 -1.0476644 0.7866686 1.6676247 -0.3478545 -0.4983708 -0.8431934 0.9090939 -0.7519881 -1.0416216 -0.58053416 -1.1673899 -0.53699553 -0.6566367 -0.67000383 0.34810832 0.5589262 -0.6986562 -0.17429987 -0.7049991 0.17826392 0.67979217 0.16190511 0.39600927 -0.2751154 0.5128141 0.7559436 1.3103874 -0.76654994 -0.12286243 -0.6601205 -0.03233473 -0.88087577 1.6728128 1.3068566 0.20249598 0.67493767 0.8854923 0.2971827 -1.7207434 0.79108787 0.81955326 0.5929774 0.84223455 0.071617365 2.8477588 0.96666634 -0.3622171 -0.43130228 -0.83395165 1.0021219 1.7382668 -2.108058 -0.12900892 1.0349752 0.43835524 0.036533177 -0.40993404 0.02585369 -1.8285232 -0.5776841 1.1344627 -0.17686626 1.489763 0.25316292 1.0323472 0.14145629 -1.9670011 0.51185286 -0.55557823 -0.9411348 0.124836 -1.7354335 1.2728148 1.2376947 -2.1179202 0.44864625 0.87176204 1.3132813 0.32744843 0.8126671 0.016540892 -0.47333536 1.5327972 2.2401164 0.7130645 -1.0791253 0.69179803 0.17573774 -1.3999109 0.23035139 -0.5353306 -0.43043208 -1.5578 1.0713129 0.5261838 0.32241008 1.3216679 2.0461767 0.7332245 0.21347216 -1.0902301 0.24908288 1.2302606 0.20502695 -0.09330237 -0.17914882 -1.723602 -0.5112037 0.67022127 2.1856208 -0.6258854 -0.11819676 1.2205174 0.26716202 1.0138658 1.193253 -0.57249725 -0.15051821 -0.2556657 -0.11699196 1.0281085 -0.32667747 -1.0299313 -0.6756555 0.64037454 0.54965794 0.14965574 0.7359309 -1.3898499 0.969143 -1.1964885 -0.2640828 0.37602577 0.3992577 -0.67754346 0.04707776 0.41267014 1.2234335 -0.8950597 -0.25899777 0.8189317 0.06831865 0.59652907 -0.8805455 -0.42428565 -0.3061595 1.0293608 0.39048517 -0.4314357 -0.34035274 0.47735018 -0.5882188 0.66145307 1.1611161 -0.64844066 -0.1603811 0.939208 0.47548813 -0.31588957 0.505625 -0.4275772 -0.087001935 0.39894125 -0.47435507 0.59334075 -0.32358706 0.6773695 -1.0076263 0.10241776 -0.2332728 -0.45964456 0.5593641 0.07242658 0.6726558 1.3039106 -0.59333265 0.2932067 0.3061891 1.7261187 2.1752982 0.6313181 -0.24331717 0.9814531 -0.1880425 -0.29189438 0.1633578 -0.9759935 0.286953 -0.5791719 -0.5852903 1.1784192 -0.8809647 0.26128092 -0.010907082 0.41547522 0.41013458 3.0587926 -0.006885615 0.92751205 -1.1147423 -0.32062337 -1.7037311 -0.7228622 0.08299979 1.8053765 0.11234273	Ammonium acetate is an ammonium salt obtained by reaction of ammonia with acetic acid. A deliquescent white crystalline solid, it has a relatively low melting point (114℃) for a salt. Used as a food acidity regulator, although no longer approved for this purpose in the EU. It has a role as a food acidity regulator and a buffer. It is an acetate salt and an ammonium salt.
80086	-1.1284064 5.055983 -0.03718262 -3.465322 3.4245524 -4.4962654 -7.152595 4.097049 -8.813787 5.0610356 3.7449467 -4.9622817 1.7827506 3.7972207 3.0594406 -4.1970325 2.0254579 1.8992606 -6.7517023 2.821311 -5.239498 -0.7222962 -1.0487735 -9.370943 -0.042174682 3.4869125 -1.019877 6.2231007 -2.1915448 -5.8104863 -1.9122125 -1.5650519 -0.8286005 2.763515 0.33460054 4.094433 1.1971936 6.8672433 -0.9739778 1.3478076 -4.0345097 -1.8921791 2.0820274 -3.8975124 -4.9569125 -1.4732897 5.3041883 -3.4142642 -1.6428914 3.0825338 6.0994277 0.6649048 2.3659015 3.2571654 -2.410461 -3.3249454 -0.13239363 -5.512967 -4.6592655 -0.44520196 -2.283326 -1.7789942 0.90587986 5.6562934 2.7992485 3.093801 -3.1579125 -1.7500653 -0.7805183 1.7293591 -1.9326802 1.5569342 -3.9724982 3.4103134 -1.8455405 -1.0254549 0.25067323 5.0690284 4.376398 4.9886627 0.8473067 -1.1360917 1.3658904 1.0545309 -2.1603832 -1.0172707 4.861404 -1.1293589 7.8316164 -0.63849634 0.70265967 -1.4666065 0.31292343 -0.64494807 0.07883304 0.68204874 -1.9214581 0.06514393 -2.4597344 2.507914 -1.6361542 -1.0968366 -3.5322423 -1.9560326 -0.17892092 3.3252954 3.6308937 -3.4796355 1.8364646 3.486864 -2.8968031 -2.9514275 -8.625623 -3.9596922 4.8564496 -3.8104086 4.110004 3.8831682 -0.32621017 6.66354 3.47173 0.648086 -5.8981256 -0.6774814 8.305547 -10.017797 4.068983 6.2368593 3.222535 2.2578678 9.598436 -2.353358 -6.8367643 3.7233663 6.0447216 2.7079241 -2.0435967 -4.326786 3.4772053 1.764295 -5.9319835 2.027968 0.4205061 2.3781497 8.822043 -8.301338 -0.6575858 2.212322 -7.0601296 3.8954244 9.367371 -7.0411434 -10.086771 2.4900098 -4.354462 -0.18747813 3.4273295 1.0439334 4.9578266 -6.4251366 -3.0472794 -0.03533204 -5.3748455 -4.172832 6.464094 0.22919714 9.039718 5.6419 -2.3082628 0.03764005 1.0372161 0.24887986 5.3762074 1.4854109 2.6391475 -5.7572784 8.24229 0.97289133 -13.131716 -5.150875 8.942232 0.5507997 -6.8607135 -0.8494615 5.862915 2.3137298 -6.3330193 4.849554 -1.5708501 1.7633522 7.009464 0.5253643 -2.95848 -1.8481317 -3.237198 -2.1651046 1.7800575 2.91915 0.8692066 0.4600485 -0.7716166 -9.465765 0.94294524 1.9998238 0.93472093 -2.5929031 1.8735986 -0.3556988 3.4683197 3.0117478 -2.4955282 7.885729 5.6676893 -1.4252638 4.591849 0.031080402 -6.0543346 2.5674102 1.6108439 -4.147488 0.7027547 -7.1181445 -5.600174 -0.997474 -10.533065 0.9754937 5.1725626 -1.2324492 -0.010749608 -2.7627046 1.4293419 7.019874 -0.008569412 -2.6822004 -0.9349458 2.0285497 -1.163045 -0.4125368 1.8562146 1.4649796 -0.48949113 -3.430647 -1.2051381 -0.092865676 -0.7327263 -3.066836 4.0662436 -1.3735179 -5.520335 4.4038944 3.1147532 4.52647 4.1224084 -0.47137934 -3.8439178 -2.019675 4.793251 -5.31678 -1.1066077 -6.692776 0.6417413 -2.0572386 -5.2177577 1.0380453 -1.8197898 -0.19690973 -0.53467923 -1.0675986 3.12347 4.842509 -0.12838705 -2.2176046 3.1875932 5.754143 10.2678385 -1.9756063 -0.5344716 3.4746866 1.6149869 -2.175426 -7.010366 -8.245416 -5.6263175 4.4247293 5.3969765 0.70621514 7.767413 -1.5829371 4.212799 0.10835529 2.7943969 2.700146 5.601526 -1.537759 3.3623703 -5.528615 3.3961506 1.5889846 1.785988 5.096613	Alverine hydrochloride is the hydrochloride salt of alverine. It has a role as an antispasmodic drug. It is a hydrochloride and an organoammonium salt. It contains an alverine(1+).
20083	0.67713046 1.4473834 0.26643783 -2.3715575 0.059001476 -1.2413416 -1.2936993 1.3398601 -2.4480724 1.0770321 2.2110848 -4.2217464 0.23166075 0.057185173 -0.755828 -1.0476817 -0.8443972 0.21299243 -3.781401 -0.073841326 -2.6707714 -2.1217325 0.12425594 -4.014294 -1.099766 1.5690974 0.10716125 3.0710342 -1.9127526 -2.4222903 0.8423557 -1.8202585 -1.3385712 2.4604387 2.8076782 2.4279244 -1.8578972 3.7127116 -1.4145211 2.3361151 -0.7996847 -2.8196855 -0.43649977 -1.363225 -3.1781366 -0.124339215 -0.3039709 0.9421345 0.71973073 2.9168777 2.2782726 1.0944359 1.6550709 1.7823882 1.0233433 -1.6500425 1.8324745 -0.43471316 0.0961985 -1.6341953 -0.9913108 -4.576116 1.672028 5.099813 1.9073267 0.29285294 0.6949877 -0.64024305 0.2799976 -0.34084484 -0.22004263 0.048693985 -2.5025508 1.3813758 -0.95542204 0.16098493 -0.36390346 2.4607868 0.6625933 0.9030107 -2.3030825 0.1758323 0.19209994 2.801192 0.8780348 -1.388548 1.6812243 0.56941795 5.0153255 -1.8001864 0.26087558 1.2872123 1.1919166 -0.7244329 0.4319874 1.2856263 0.059558354 0.6025495 1.480835 2.2229884 1.8036237 0.9189576 -1.7701643 -0.5116501 -2.005346 1.6626209 -0.3290825 1.4330833 -0.06736225 2.7252626 -1.9806669 0.065403365 -2.9735355 -0.8485264 0.14374767 -0.42687225 -0.7305994 1.9998368 2.0365615 2.8618746 3.0839882 1.7232549 -2.0619628 0.19395553 0.4174075 -4.000774 2.6292963 3.7284384 -0.4238247 1.4335059 4.402004 -1.7680527 -2.4041135 1.38425 2.0599425 -0.9826722 0.68126345 1.4071046 4.855846 -0.1438149 -2.6328545 0.27363175 -0.98232627 1.7060288 3.2493048 -5.0738378 -1.4364607 2.6320543 -2.2210212 0.89205134 0.0397214 -0.54911757 -3.6066961 2.156784 -1.0044265 0.19517793 1.7342287 3.3861902 3.9832327 -0.6210179 -2.8035905 0.80592257 -1.5223472 -3.0166638 2.1303022 0.32917148 2.2434683 2.5414033 -1.2518944 1.9556115 0.8525073 4.2818084 -0.68660235 0.5647216 -1.5210489 -0.4084012 4.30619 2.5837014 -4.0746546 -5.0938263 0.26380855 0.44446695 -1.8708096 0.76566017 2.7684374 1.4533811 -0.9427929 0.7379568 1.8685826 3.2676067 0.45443594 4.530293 -1.0442189 -0.60111177 0.58690107 0.09460646 0.685133 2.109323 1.48121 0.670405 -1.0822039 0.18643795 1.0162302 1.5757992 0.41462964 -1.8727236 0.22942859 -0.31864953 0.36050427 0.50276446 -0.7521552 -0.65821326 1.0117563 -2.3398204 -0.26973695 0.3215638 -1.8781732 -0.2430208 2.2245927 -1.3708465 -1.4166332 1.4319685 -1.1776992 1.8100266 -5.9456763 0.62213045 -1.7684842 0.33763924 -2.2343752 2.165959 0.5764961 0.95039976 -1.4594433 -1.9533478 1.4480847 -0.45644355 3.0513458 0.0018377565 -1.3438121 -0.3527398 -1.0821421 0.07407751 1.9296684 -0.41848013 2.0194643 1.0289104 0.22079203 -0.8414035 -1.7838686 1.4772067 2.0033867 -0.04733154 -0.3771158 1.3671942 0.42783886 -1.3261945 2.1453054 -1.3635347 -1.8221948 -0.46084803 0.97312695 -1.2565794 -1.0545763 -1.2280211 2.0851967 1.2302325 1.1595879 -2.1252701 2.8209481 -0.8081347 -0.3837433 -2.3795888 -0.44135946 0.45839643 1.5540817 2.5937326 -0.5184629 -0.47910452 2.3152442 -1.4752743 -2.3474557 -0.047329716 -0.75609356 0.61200935 3.4766555 1.1957172 -0.22166868 -0.2837019 2.2216852 1.753725 2.8588233 1.333699 2.9998786 -1.8574495 0.1460851 -4.174895 0.6346456 0.28247613 0.6943291 1.8162462	Octan-2-ol is an octanol carrying the hydroxy group at position 2. It has a role as a volatile oil component and a plant metabolite. It is an octanol and a secondary alcohol.
11966196	6.6760926 22.40922 4.64112 -8.667428 7.1551824 -25.51236 -4.2380133 16.201185 2.4294465 15.158331 17.685684 -16.46398 0.14574862 8.654832 5.888213 -9.766368 8.216361 2.279584 -36.787193 14.272595 -20.28964 -18.010994 -18.388945 -20.314817 -17.651129 10.239091 4.3925614 21.442812 -8.999958 -15.966933 0.45814976 -2.1429996 3.017979 18.026155 23.128502 10.027917 2.2400131 23.819784 -0.2532923 5.6660843 -12.537765 -2.904241 -5.549699 -8.697324 -23.127903 0.31723464 6.3679585 1.6684482 -2.8401806 12.50365 22.906187 1.3949239 14.806572 13.49538 19.641853 -8.129838 2.2048 -0.89165753 -7.8677826 -14.804499 4.012756 -16.344543 11.110069 21.824715 -2.41085 -1.0436815 5.63721 1.4515362 7.1704464 1.5922904 1.1759748 6.645971 -22.069973 10.971307 -0.8334749 3.4189813 -18.06279 12.220917 6.592589 6.413062 -10.259256 -9.122126 -0.23503543 12.645711 2.7715507 -2.2397392 12.83355 6.5824122 21.056833 -13.885482 -3.0686188 0.9021059 11.1339245 2.7070315 -6.2034225 -1.2942938 14.5068 -2.0043855 8.084516 6.106244 12.221053 10.257674 -14.025734 -1.56183 -4.7273545 0.46030557 2.1749985 0.62910885 9.459367 25.327717 -19.50212 -1.8353407 -16.087317 -4.247458 13.439292 -2.6258667 -4.645085 4.3033113 15.468272 17.428478 22.29735 -0.031986155 -26.074617 -0.04129071 14.102512 -28.759655 31.54223 19.84347 -4.4835043 24.248932 17.73251 -2.8341799 -19.253418 20.493732 29.836735 -1.3108726 10.218361 1.4815854 32.208263 16.960087 -4.0271053 -4.8412437 5.509617 18.558535 31.229492 -29.126919 -9.256838 30.420366 -28.112322 3.9835453 16.66328 -0.53319025 -27.406822 5.771581 -9.973002 7.0802946 21.20279 25.114288 30.424194 -12.92846 -18.52475 2.8762443 -24.429813 -12.338993 12.469822 -9.944619 31.33991 16.38786 -17.153852 0.71166277 8.063277 15.106134 11.842048 -5.325967 0.6873224 -6.283397 29.905956 10.836637 -6.887034 -7.91103 1.8542751 -1.4578505 -8.28929 -1.5346384 18.939732 3.5144663 -3.2101433 -4.627693 4.862092 2.155637 15.966937 16.722818 2.5727437 -5.5358515 -4.330197 9.202396 3.9425988 -0.7116059 0.09902844 -0.7709146 -9.605041 -10.192118 13.709233 16.53578 3.828353 -0.4338705 2.6352997 -4.7432942 12.240365 12.2743435 2.4693701 5.3823485 3.657372 -1.2381088 2.2602768 11.086073 -7.715553 6.746175 16.043081 -3.3035002 -5.2461696 -5.3568 -10.585018 10.30764 -24.295752 -8.540513 -8.861755 1.4932703 -1.2901596 1.185771 0.5059192 12.767989 -8.723006 -7.573673 -0.25203842 2.546188 22.544256 -4.25123 -5.9569283 -6.042503 4.6028376 -1.2686023 -0.08612028 -6.214505 12.229826 -0.08220064 1.892293 -9.882291 -5.635472 3.499672 17.386942 7.6755137 4.394736 1.8773736 -0.96485734 6.240739 7.8931403 -22.769289 -9.558413 -5.5172606 -2.227349 -11.780147 -6.246846 -4.404546 8.189936 -3.8608236 10.017305 -0.19047354 12.52228 -7.846193 -3.0614274 3.95759 13.025829 -1.5063256 20.809397 11.781483 -5.0229983 -13.7073 3.8962908 -0.33321422 -1.2921621 -5.0394773 -8.962837 0.41467834 15.883776 -7.1033473 0.42633033 -7.5374556 12.394615 -1.7253281 16.82023 -3.4003208 17.037943 -5.7870317 4.4354095 -18.924034 0.27148634 8.553395 7.881642 8.96207	Cis-tetradec-11-enoyl-CoA is a Delta(11)-acyl-CoA having cis-tetradec-11-enoyl as the S-acyl group. It is a Delta(11)-fatty acyl-CoA, a monounsaturated fatty acyl-CoA and a tetradecenoyl-CoA. It derives from a coenzyme A and a cis-11-tetradecenoic acid. It is a conjugate acid of a cis-tetradec-11-enoyl-CoA(4-).
4745144	-1.6585215 3.147213 0.33140692 -1.9560887 0.48408908 -3.3804462 -4.0876875 1.4161419 -3.417659 1.7489855 3.6340137 -2.3820112 0.02003897 1.4471277 1.491388 -0.6821449 -1.0463269 0.15356785 -3.848195 1.4741194 -3.407004 -1.0990021 -1.1324439 -2.8161442 -0.18206617 0.6981778 -0.44291037 2.5833023 -0.6787831 -2.4636178 -0.6055121 -2.7641764 -0.16423012 0.7647053 0.5769659 2.5211592 1.0084116 1.4978279 -0.81552476 0.504377 -2.4799821 -1.1388077 0.85193014 -0.9602789 -2.004964 -0.74971366 3.4188073 -0.558517 -1.2122142 2.8373911 4.1577115 0.49086177 1.6792426 0.08895391 -1.0839707 -1.1921902 0.057591952 -1.1698337 -2.0982285 0.21776547 -0.46508542 -0.7196382 1.0936689 1.5975267 0.17030892 1.1991686 -0.86705315 -1.2167314 -0.8489901 1.0378772 -0.24858782 3.2184765 -1.045994 0.71604073 -1.3161193 0.3228948 -1.4572263 2.6609912 1.2609652 3.873324 0.25035176 -1.1941508 1.5061429 0.27319518 -1.3007734 -2.243508 3.0974455 -0.75708365 3.9407036 1.1136147 -0.26638973 -3.3939095 -0.11476158 0.6836873 -0.4499513 1.2573025 -1.2341683 0.36738935 -3.569295 -0.4186621 -0.41028628 -0.48535788 -2.4784594 -2.5110912 1.7130538 0.09837237 -0.20054966 -1.1437113 1.0299128 -0.14152506 -1.0442203 -4.1479673 -2.55684 -0.17904651 3.559184 -1.6005619 1.3676634 0.42612866 0.24074656 1.5573759 0.7066598 0.1174189 -3.5551567 -0.57981575 3.0469472 -3.3495922 1.4430543 2.940354 0.17921057 -0.6371416 2.9573202 0.6395024 -2.9599855 0.4572204 1.5476208 0.6438522 -1.8056662 -2.8269405 1.0015833 0.28453115 -1.8211793 0.057888824 0.58329177 2.6055298 5.2507577 -3.0966647 0.80290127 0.9333212 -2.8939242 1.5146837 4.101045 -2.1064913 -6.4793944 0.9278294 0.25509274 0.55847156 2.127078 0.49602276 0.7426336 -3.2765036 -0.3499985 -0.20731512 -1.3219365 -2.1773024 2.2129087 -0.49538445 4.476854 1.2774339 -1.114637 -0.37373227 -0.7367277 -0.0049837083 2.1033428 -1.0464929 1.414743 -1.9649397 3.1634507 0.025430128 -3.5908437 -2.774203 3.37332 0.14530231 -2.5352726 -0.17130543 1.8059677 0.76029855 -3.0392082 1.1110704 0.25608656 0.92695636 2.8915925 1.0647767 -1.3165615 -1.7043202 -3.2477837 -0.18203332 1.6491942 1.0810297 0.36693996 0.3900218 -0.5697858 -3.374403 1.75541 1.6686563 1.1299334 -0.7127034 0.28834817 -0.95853686 2.5699553 1.6257993 0.5016408 2.4206083 0.19376872 0.35640606 0.57060486 0.5300426 -2.3112009 1.8353055 0.6228303 -2.1177058 1.5504373 -2.4442196 -1.4120512 -0.8727045 -4.67757 0.005658105 1.8432859 -0.4263829 -1.0658953 0.5609634 0.62184465 4.171143 1.0507187 -0.47675067 0.36079085 -1.2576427 -0.4539337 0.21937391 0.29059362 -0.026653945 0.14968139 -1.1115102 -0.64065343 -0.7155524 0.7885239 -1.4151539 -1.1172366 -0.055793177 -3.5036163 2.2719498 1.2467552 3.398351 1.8094909 0.36894417 -1.3899865 -0.40189305 1.783369 -3.1203403 0.6836928 -1.3451663 -0.14866236 -0.4323593 -1.6676183 0.19979843 -1.4618663 -0.2917077 0.011622608 0.52665794 2.1700885 1.9354267 0.7676292 -0.8502193 -0.6826161 2.4264615 5.7746305 -1.684182 1.4929425 1.333861 -0.37914842 -0.5545612 -2.6891842 -3.6952581 -3.2483616 3.004369 3.5164464 -1.0829803 1.0712093 0.45347834 2.9038875 -0.08988344 1.4884862 0.90887576 2.841422 -2.6960585 0.3963287 -3.3853958 -0.16611028 0.10057344 0.8258722 1.6254756	Phenylethanolaminium is an ammonium ion that is the conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a phenylethanolamine.
25201147	2.5271566 4.4803457 3.7615902 -2.881996 1.2167125 -5.8277307 -0.34492403 3.8450842 0.47920018 2.8763466 6.4228783 -2.8311543 -0.4852317 -1.1784782 -1.1275767 -3.0701861 -3.247604 1.4739027 -4.0327363 1.3218368 -6.9060874 -4.567909 -5.5298815 -4.0108714 -3.0030816 2.9743989 0.5747594 2.625075 -2.1604826 -3.5057964 -1.2357154 -4.5952983 -1.2785804 2.596197 4.9174027 1.5139755 0.16363397 4.7814207 0.18076605 2.0268588 -3.1834676 -4.3590293 -1.5027721 -2.3730233 -3.7441566 2.238781 2.6386507 0.60845655 -2.466088 1.4617674 8.03967 -1.0495882 3.9421363 2.1518898 4.054033 -3.0987873 1.2889372 -1.494146 -3.867269 -1.2179053 1.3630795 -2.1906745 2.2746582 2.843556 -0.7667052 1.650561 1.9996072 -2.3754206 3.4662945 -0.16033255 0.40511844 2.8624468 -3.5848196 -0.03758357 -2.565553 1.1841562 -4.632309 1.032346 -0.46380997 3.4849706 -2.4261672 -3.5524828 -0.6271658 0.16372438 -0.07293988 -1.9286411 4.4595885 5.1799064 2.3429723 2.1889224 -0.72861326 1.9326024 0.35676795 -0.8838664 -5.381317 1.235926 3.46534 -1.1903223 1.0034114 0.15005206 3.3208878 3.129408 -2.8147228 -2.104703 -2.8438377 -2.0386906 1.7698137 -3.3837478 1.5154917 3.7194738 -3.2995603 -2.9784505 -2.8822975 2.0485375 5.841473 1.1652014 -0.22093171 -2.3188937 4.020158 1.1064202 6.340578 -0.62728196 -7.3475385 -0.92537415 1.5501417 -6.587399 6.59364 5.966546 1.0911236 2.5811913 4.231424 -0.09399937 -3.5091362 2.8970432 3.554494 1.1969204 3.4637556 -0.37050247 7.425003 0.5921143 -0.35973305 -0.9202017 1.0138044 4.7360516 6.638826 -4.2234774 2.3836067 7.3660364 -3.3147216 1.5394114 2.4007595 3.640633 -5.6844187 -2.851841 0.83099693 2.1381114 5.0905495 4.971858 4.490431 -0.11421192 -4.58834 1.5831579 -3.528144 -3.2492013 3.378451 -5.4006205 4.4638534 1.6291221 -6.5859175 3.935924 3.2756379 4.9656467 1.0288229 -3.0992365 0.006711319 -2.8348472 7.3387947 2.5110812 1.0162659 -6.038057 2.13771 2.009852 -2.2717423 -0.65340674 1.0993369 -0.5128093 -0.25576448 0.44673768 2.5397558 2.3916123 3.5259297 8.175839 -0.69176847 -0.79218554 -5.404675 1.2645195 -0.06798133 1.1780698 -0.2616227 0.4155485 -6.9755335 -0.8171244 2.5569482 4.414319 1.1217023 0.52502286 0.8787702 0.8023386 1.6751513 4.453517 -1.8991629 -2.2348087 -1.4715954 -1.2221614 -1.654619 0.64428544 -2.4771729 0.9592907 5.279025 0.5347528 -0.5376582 1.5454004 -1.7356507 1.4856753 -5.307832 -2.9291272 -2.0144985 -1.199349 -2.518577 2.3751097 -1.3847564 4.24831 -2.451621 -1.2802752 2.7192993 -1.4671237 5.4858494 -1.1903824 -0.30605897 1.5575898 4.153358 1.0949751 0.0038384497 -3.6503322 3.8559933 -2.0742223 -2.0478873 1.8045952 -1.784016 2.7228608 2.5588102 1.367219 1.8477356 1.323031 -0.05756566 0.76723164 0.9861829 -8.001407 1.4798385 -0.5405655 2.255725 -1.0486727 2.0669165 -2.3119807 4.3632903 -0.2927138 1.1430556 0.4331731 4.708362 -1.6006118 -1.7467816 2.7166247 3.760575 -1.0201674 6.469673 2.226708 1.547513 -4.7649546 -1.3072156 0.11930132 2.181267 -3.1346388 -5.898936 -1.7404003 5.542027 -2.045971 0.1643613 -0.7865379 2.496914 -0.59093857 6.3365836 1.0829302 2.4412935 -3.8280234 2.0830867 -3.0985515 -3.8129075 0.8719086 3.7351513 2.5350113	L-serine phosphoethanolamine dizwitterion is zwitterionic form of L-serine phosphoethanolamine having anionic phosphate and carboxy groups and both amino groups protonated; major species at pH 7.3. It is a tautomer of a L-serine phosphoethanolamine.
168965	4.104419 2.0380383 0.018883616 -1.8763033 -2.5767186 -0.4853192 -1.3844633 0.8716093 -1.6229733 2.1374383 1.7703006 -0.9003628 -0.59092623 0.71231294 -1.9007893 -0.08757215 2.4867408 0.27839187 0.84567606 1.991115 -2.629797 -0.16995978 -4.14786 -1.3133546 -2.044184 0.652808 1.365823 3.967282 -0.21078593 -0.70973253 0.465695 0.6426536 -0.43571472 1.8698126 3.953491 -1.4291843 0.31951776 0.5867051 0.1512713 1.349055 -3.2058501 0.7900601 4.3720007 1.0065775 -0.043635875 0.58206177 1.286859 -1.2734976 -2.9438055 0.42192084 3.2088616 -0.289104 -0.24866144 0.2574321 0.42745346 2.2458868 1.1351695 1.5579219 -1.634064 0.5823865 2.4338796 -1.6143273 -1.258115 1.8468885 -0.35517222 1.3698593 -0.030138105 0.954155 1.7880661 -1.2650809 -0.33758134 2.1041133 -0.6694841 -1.9163833 -0.04296267 -2.5855842 -0.8548635 3.398066 1.0649588 1.2904278 -3.0888 -2.6906092 -0.91762197 2.3991907 2.6717567 -3.0285687 0.407465 -0.82230693 4.287874 -1.4867676 0.6186932 -0.9377394 -2.0601077 2.5629725 -2.5770848 2.7267663 -1.185957 -1.521949 -1.8962955 0.11736566 1.3647325 -4.1045723 -3.3683698 -0.5563029 1.2146794 0.64486843 -3.4727468 -2.562661 -2.1755083 2.3838716 -1.2149072 0.47067356 2.0780687 1.2288191 3.2422352 -2.483834 0.6102669 -0.5541884 2.5392182 2.2716393 0.11773984 0.09126504 -1.682274 -1.4935944 1.8658574 -2.9607763 3.7317255 1.1250007 0.18607956 2.062854 1.911242 1.3987924 -5.3153253 2.993368 3.8545532 1.0220084 2.984856 0.73425746 2.6944544 2.1052992 0.06237275 -0.20023653 0.5794374 2.9956977 0.4102199 -1.2095432 -1.79624 4.1969185 0.5736631 1.444196 -1.8944091 0.8211938 -0.6726539 -0.2610985 1.0670037 -1.302796 1.7627339 0.49003142 1.5412265 -1.0240833 -3.1567197 -0.17717287 -3.2398334 -1.7557425 -3.0920854 -4.010743 3.5187168 1.6099057 -0.65624905 -0.50934064 -2.2548044 -0.49283278 1.3706281 -0.20793311 -0.9431159 -0.5107403 -1.7085626 2.2224588 -0.6858283 0.18272448 1.7941184 1.1348659 -2.2463875 1.2393961 0.8282436 -1.2004023 0.74795073 -0.5149733 -0.79592156 1.4746453 3.0784383 2.979905 3.0029106 -1.1934493 -2.6059031 1.1573792 1.2674502 -0.1650874 0.1500538 1.1911908 1.0223906 0.09244945 1.3751607 3.5822806 1.1767495 2.0745552 1.4782557 1.1646868 -0.6232179 4.309647 0.3009162 -1.4765786 -1.1190101 0.14386286 2.7229023 0.20668983 -0.8587039 -4.3203173 -0.786768 1.557385 2.6667895 -1.1096818 -1.4860935 -1.1185497 0.053870365 -2.016707 -0.8329369 -0.52790976 -1.8404495 1.4753778 -2.97876 -1.0682713 1.1934386 0.36412364 1.2179191 2.056326 0.36575788 0.2989892 0.87336826 -1.3515018 -0.9670575 -2.0769544 -2.8784943 0.2423743 -2.4190726 -0.6373061 1.5547295 2.3254135 -1.7561858 -1.014932 2.4509447 0.83426857 1.3255392 1.0332946 -0.71557105 2.9068549 2.2774138 -3.1005874 0.32184112 -1.7036768 -2.7634606 1.0109215 -1.0681372 0.040805295 -2.84013 -1.2506404 -0.6031989 -1.0914904 3.6682785 1.7433559 -0.6450772 0.7165952 0.7543851 2.4892821 2.6891067 -2.1984973 -1.2531295 -2.8146625 -2.7895412 -2.5051484 -2.9226947 -2.4328883 -1.6897576 -0.8479024 -0.093734324 -3.657179 -1.9546741 -2.3092046 2.0456674 1.0296106 2.2460718 -0.35054797 2.0810213 0.4884895 -0.66184014 -3.7120981 -0.070371464 -1.3724476 -0.022075295 2.7593625	Cyclohexanecarboxylate is a monocarboxylic acid anion that is the conjugate base of cyclohexanecarboxylic acid. It is a conjugate base of a cyclohexanecarboxylic acid.
160886	-0.49327713 7.0547767 0.96785504 0.17762989 0.27675083 -12.064395 2.4054508 0.6081551 6.353056 2.383934 0.086343125 -3.7508519 -5.555142 6.1034184 1.9188955 0.47533214 3.7059438 -3.6793742 -13.71497 7.25936 -4.349951 -8.839569 -6.091303 -1.9334211 -6.3363047 2.0828044 1.3119738 2.981845 1.3760353 -2.3336542 0.10026949 0.65091157 2.4266264 5.040326 10.207889 0.49996588 -0.6242646 4.574905 0.79090613 -0.1850863 -6.889703 1.6048052 -2.4675643 -0.89289236 -4.065685 1.3192763 0.6829441 2.656396 -1.3090051 9.349681 5.2921324 -0.9492571 5.0508423 0.23471132 8.820868 0.07739459 -2.2083488 4.5408797 -3.0416956 -2.4146082 3.4569361 -4.8478765 2.591485 4.8179564 -3.5608187 0.8555338 1.0234436 2.640348 -0.76280385 -3.6789277 0.59923404 3.3948605 -6.371758 2.724909 1.2994123 -2.0944836 -8.438909 6.086436 -0.17277609 1.1377751 -2.9195218 -5.139094 -2.6530833 1.1101286 0.5693133 -0.66710436 6.4492073 0.92788315 4.2994156 -1.9180857 -0.72417516 -2.0174751 0.24281402 0.78554773 -0.7948984 -1.0487543 6.726478 1.1523235 1.2452079 -2.119744 5.728456 1.1212698 -7.989928 -1.1367093 4.7348523 0.20036009 -0.03299524 2.3102536 2.305863 2.160021 -5.3743005 1.5565888 2.326559 -0.5414634 7.231847 -4.994844 -1.4053795 2.3934724 5.279476 3.746213 5.137223 0.9624722 -9.150616 -1.2254524 1.5616155 -7.8587384 7.8238106 5.16996 -7.106782 5.302563 0.45463875 3.4186547 -6.0473943 6.5988045 12.712343 1.4940177 5.182174 -2.8401706 8.464053 6.9968953 -2.7264383 0.9191911 1.7056835 1.6222746 11.444474 -3.7199256 -4.564454 8.24111 -7.0442934 2.0165267 7.069938 1.7573192 -7.3381834 1.3370087 -0.32987493 3.635211 11.229384 5.145018 9.816202 -3.6853297 -7.940411 1.9215572 -5.663237 0.12669061 2.0532749 -2.4323237 15.243965 2.5312023 -5.6390915 -1.292627 5.1840334 6.995443 4.9218006 -1.1622801 -0.6619818 0.8839934 6.25257 5.136771 0.06632083 1.4111707 -5.558266 -0.0034793373 -5.32943 -0.3094963 1.7039862 -2.3800306 3.7737598 -4.672613 0.59916186 -1.706271 4.1560655 4.147542 2.9992282 1.2213694 -0.11483623 4.8828425 2.145467 0.8276048 -1.5937636 -0.2950538 -0.21309656 -1.1123341 4.6237006 5.6835866 3.2824445 1.5367031 -1.0382878 1.2673368 2.5593512 6.213726 2.4295475 0.39154506 -4.1078353 -0.27726167 -2.0257518 3.1966836 -1.9568993 2.266306 4.4438076 -3.3775432 -2.4865978 -2.9854543 0.18447536 5.3254576 -0.843294 -6.823336 -4.512632 1.2879068 2.3179927 -0.043076634 1.2257701 1.8283575 0.19821686 2.8797512 -2.6794484 -0.46070397 6.0763683 -1.1709156 -5.036341 -2.8205023 -2.613374 -0.7595199 -1.5727288 -0.16231397 5.8534203 0.50555545 -1.7467891 -3.3739862 0.2526638 -2.362519 1.8176904 1.0668786 -3.2989602 4.015732 3.9675062 5.1944814 -0.94958925 -8.040011 -2.8682418 3.5253868 -4.355367 -2.1025476 1.178335 0.5329572 1.8111221 -1.3903648 4.7963004 0.48222357 3.2722611 -1.3757149 0.011141693 1.9425995 0.8623867 -2.1829226 7.844935 8.111498 -1.5093163 -5.868942 2.776094 2.4819472 2.8014553 -3.3431904 -0.8598414 -0.9639691 4.4270954 -5.5624433 -1.5705917 -3.395379 4.050469 1.0567648 0.7580007 -4.8886223 8.239683 -1.1803606 0.56589115 -6.848395 -1.7318425 -1.0911134 5.520874 2.1690261	1D-myo-inositol 5-phosphate is an inositol having myo- configuration substituted at position 5 by a phosphate group. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 5-phosphate(2-).
6101852	1.0657061 4.867366 -0.76601744 -2.067679 -2.0481894 -3.0917315 -4.9877257 -0.5905798 -4.9813466 1.7595323 3.924864 -2.977643 0.2063965 3.7549324 -0.24208318 1.0813929 3.3728156 1.0925245 -3.5596995 4.4920635 -3.7217622 0.63221395 -1.0481803 -3.594382 -2.347332 -0.88797396 -0.38923392 5.548151 -0.4404131 -1.8964987 0.46325794 -0.33614781 0.78434825 3.1473267 2.4037886 0.5156112 0.5153925 0.8926609 -0.37901786 0.6633121 -3.5052028 2.8355587 3.2703497 -1.0548743 -1.1490462 -2.5680513 3.301379 -2.1118248 -1.5910132 1.8788812 4.8808002 -0.22550857 0.009990782 -0.17576241 -1.617086 1.2014551 0.58166 -0.75447655 -4.0977626 0.08160888 -0.36490917 -1.2596265 -0.30802086 4.9549184 -0.51585174 1.6368448 -1.0768769 1.4378905 1.4320133 -0.4423254 -2.0169034 5.2990685 -1.9445075 -0.9403868 0.2523399 -2.2966483 -2.8751655 6.8553433 2.5408459 5.4823737 -1.718717 -3.0070825 0.17436105 3.425397 1.2682978 -4.0830693 1.51886 -2.8157332 8.53814 -1.5818387 -0.18649732 -4.0001073 -1.4941463 3.7957678 -1.4441781 4.3610454 -2.1895745 -1.1432731 -4.078473 -0.8148147 0.013794366 -4.5245547 -4.199127 -2.9436524 3.6954117 0.9533522 -2.2648644 -4.595888 -1.8443105 3.7616491 -1.1969643 -3.8631904 -2.3120341 0.17106737 5.3463597 -4.0735865 1.9376019 1.0080448 1.6200995 2.267803 -0.58837044 0.5987535 -4.778438 -2.1042888 6.148266 -6.2869368 5.701886 3.1071622 1.4324706 2.0779316 3.947444 1.2022241 -7.9703126 4.650268 4.94346 1.6105663 -0.09181832 -1.9674952 1.4220725 3.04724 -1.9644902 -0.4528043 0.55341697 3.7625284 6.044003 -3.6341631 -1.7321416 3.7586348 -2.2587771 2.5276484 2.054323 -1.5648038 -6.7466044 1.7346523 -0.016156085 -0.91488075 2.870185 0.42578727 2.70501 -5.8568206 -2.8850248 -0.7980017 -4.8549743 -2.7289162 -0.835724 -3.6937158 8.749438 3.6154191 -2.0455987 -1.999555 -2.40985 -0.24614197 3.4987955 0.1685105 1.6592264 -2.3750463 1.3125033 2.5773242 -4.6884885 -1.1435009 4.831401 0.47079504 -3.469967 1.1607478 4.3147297 -0.72080743 -3.149824 1.4920849 -0.6867757 1.0542785 5.380151 1.3861074 2.705285 -4.4106708 -3.9561718 -0.9106006 3.9703774 -0.10711382 -0.45853788 0.84260786 1.8455416 -3.2073574 2.7691486 4.1050158 2.1396837 2.025761 1.709945 0.58498985 2.1325665 5.057734 1.1892474 1.5219669 -0.18518236 0.63174474 4.4367104 1.5355421 -2.0908432 -1.2359536 -0.7714963 -0.16387516 4.394621 -4.352803 -3.0873415 -3.1590703 -5.3671503 -1.0704013 2.0384748 -0.6385363 -2.088683 0.58254075 -0.32465652 3.8482537 1.078662 -1.0375483 0.03068272 1.8950887 -1.5111874 1.2066245 0.10079015 -1.8648479 -0.28289327 -3.6907268 -3.2082682 0.3120594 -2.8796058 -2.357026 1.7076962 0.73987675 -4.2446237 1.061784 2.1493318 3.8644772 2.6015563 -0.5484063 -2.496428 3.097616 2.913612 -4.826447 0.70010495 -2.5945292 -4.601286 -0.2804773 -4.0140653 1.4630048 -4.6125317 -2.091258 -2.3747962 -0.4189044 3.4345014 3.0134742 0.37994844 -1.7289813 -0.23146372 4.524755 7.061877 -4.333399 -0.24679591 -0.22383514 -1.7977662 -2.5449457 -7.2252026 -5.2501497 -5.388167 4.001713 2.564958 -3.0563297 1.5517086 -2.0733256 3.4881227 -0.8318602 2.5405052 -0.4561108 5.9484754 -2.0106597 0.067524165 -5.507016 0.110942364 -1.4719373 -0.3114751 4.542217	Methyl (S)-phenyl[(R)-piperidin-2-yl]acetate is a methyl phenyl(piperidin-2-yl)acetate that has S configuration alpha to the carbonyl group and R configuration at the stereocentre bearing the nitrogen. It is an enantiomer of a methyl (R)-phenyl[(S)-piperidin-2-yl]acetate.
20848989	5.6991034 6.0691485 -0.34572724 -3.6940064 -4.3527474 -10.048592 -3.630304 0.119202904 2.8491778 9.248131 5.2999053 -8.363126 -3.2811072 9.060308 0.9913708 -0.027253151 9.11584 -4.4141593 -11.930705 6.7229624 -9.366631 -10.485814 -9.857684 -3.2814403 -10.707934 4.9692235 3.4512613 15.512141 -0.46919197 -8.204671 0.58463025 1.1980627 -1.5183902 8.347285 13.836372 -0.2775663 -2.3992958 6.259658 -5.327413 3.2099314 -8.195368 -0.20173562 9.55396 0.048356872 -4.138896 -1.4444857 2.779652 0.25467739 -2.2681158 8.598472 6.585874 -3.392279 7.57605 -1.5119003 5.7978725 5.3584185 0.95758086 7.1235476 -1.5906829 -0.5236709 6.948643 -9.321693 -2.0033126 10.15714 -4.837632 -1.897085 3.7026074 4.821755 2.7409358 -6.5163555 -4.359188 4.3628716 -8.130863 -0.19507721 2.674408 -6.8687887 -5.250449 8.5627775 2.6462078 3.6105306 -4.326508 -4.206829 -3.0375981 7.733594 3.19297 -7.4270334 6.7988873 -2.0237248 11.324989 -4.4515433 3.8800771 -1.2182541 -3.2401228 2.5748537 -3.1631615 4.8299847 0.7380507 1.9072193 -3.5900345 -2.7615376 3.5149262 -7.6935534 -10.804523 0.49648452 5.649172 4.703679 -8.113782 -5.7523646 -5.3584704 8.419954 -9.82816 3.4398372 5.397035 -0.4641793 8.427123 -7.410761 -0.021140456 0.86764276 7.245267 8.691741 6.461548 2.6161554 -5.9651675 -2.9376643 5.6302853 -12.909754 11.628268 6.405053 -7.134899 8.020387 4.592567 1.6992853 -10.6181345 3.3710644 10.328745 2.1200902 6.9287925 2.4356406 12.373614 7.6950283 -7.945108 2.1284394 2.4489756 5.620178 4.6596255 -5.933891 -7.24999 7.6829076 -6.4521923 1.1893802 -1.4949819 -1.1799887 -8.278617 2.3674276 5.0575023 -2.041935 10.009527 5.673066 9.853261 -3.50748 -11.116813 2.8540866 -7.188644 -5.230164 -10.615592 -4.3085747 12.545132 3.3409138 -6.9028425 -1.9277287 -0.5797228 5.916626 2.3861737 2.4249303 -3.1357245 -3.3720102 2.5052283 11.528039 -3.2422187 -0.2883377 -3.5168362 6.105445 -7.9919224 0.7413342 5.101359 -0.4035924 0.28297246 -2.1272151 3.8498545 4.722012 8.971669 9.407237 5.0368905 -5.4870195 1.2346575 4.137821 6.884778 2.2134097 3.366363 3.491536 3.0874171 1.863863 7.5206165 9.288085 4.872086 4.4663386 3.0420966 0.64314264 2.6768107 7.2880483 0.5882652 -2.7345476 -7.2729454 -6.6107264 0.688871 3.1158354 -0.040182263 -4.0897827 0.7927295 -0.8124479 4.1907625 -6.377378 -4.477373 3.045984 -1.1346955 -8.783973 -6.279717 1.7294217 -1.4652281 7.1461616 -0.08657147 -1.2735269 2.90397 0.5597895 2.3979883 3.0642202 7.3591723 0.08469562 -1.8924758 -8.064203 -6.0740504 -1.4862028 -4.330482 1.5285267 -2.3239949 0.112816885 -1.8472507 4.649433 -3.0925293 -5.611449 5.6459813 1.5327874 -4.3409085 5.630553 1.3076533 9.4552355 6.014308 -6.3996053 -1.3480719 3.7044015 -5.749018 0.54046786 -2.7273524 0.39646107 -3.3931303 -2.23031 2.6934202 -2.421948 7.298567 -1.7705466 -3.1261559 -1.9272473 -2.122894 6.377744 10.603358 1.9315823 -0.7118772 -3.6760757 -1.5111539 -5.988163 -7.677397 -3.563198 1.5569897 -1.1412371 3.2395546 -8.477031 -11.863831 -3.8441343 11.293942 4.2391944 4.5471525 -1.5676364 14.370681 -1.3180503 -4.0117536 -13.679067 0.5205579 -3.039433 4.8221936 4.9385495	Alpha-muricholate is a bile acid anion resulting from the deprotonation of the carboxy group of alpha-muricholic acid. The major species at pH 7.3. It is a conjugate base of an alpha-muricholic acid.
71627177	12.071799 23.129122 8.93819 -22.592184 9.111612 -22.457996 -10.030371 23.212767 -12.49052 11.184809 22.714758 -25.024017 3.3398557 -12.475828 -7.2062464 -14.506563 -4.2207627 20.157907 -34.083366 -0.12374574 -22.02944 -13.1322155 -1.2181114 -41.199997 -12.5255165 23.286263 -0.42470276 28.435722 -22.18009 -20.77859 2.6368167 -17.131824 -6.634564 20.078907 24.674368 18.337671 -15.930236 47.976654 -7.0206866 21.838371 -12.667693 -25.19485 -5.1294127 -14.742077 -36.109432 -1.0205982 -6.406193 12.6452675 -4.078534 19.729975 29.392982 12.171735 19.856684 18.58092 21.191856 -25.84606 6.5869985 -6.4438944 -4.8315806 -12.734793 -6.0072637 -36.439644 7.8579907 42.18503 17.91888 2.7641382 2.5064986 -6.7298713 18.17438 -2.4950538 -1.432211 -0.50453687 -20.548737 21.970537 -9.27274 2.1899145 -10.604166 20.938457 5.937629 10.005085 -23.213757 -8.624782 -0.69798017 20.212957 6.907324 -1.1030393 17.971872 18.24153 43.464912 -20.927948 7.0733004 20.533524 18.14938 -3.692052 -2.7779362 -1.9347134 13.99382 -5.1196847 22.713158 24.64261 22.420155 18.227821 -17.56695 -3.7832644 -33.20362 11.556627 8.015098 -0.8234241 11.054318 34.4654 -16.069695 13.322097 -28.922892 -3.0482526 9.366846 2.2757304 -8.598784 8.755844 22.199554 27.063229 40.73619 10.837116 -30.928173 -3.3304627 15.504438 -51.90528 30.520298 40.267506 8.195766 26.184116 38.920662 -20.931852 -16.231096 19.737745 28.976189 -6.8557367 16.147776 12.451413 47.95801 2.1767075 -21.592299 0.3802701 -2.7004526 16.785982 42.723675 -52.775986 -13.488527 43.858643 -30.568743 6.549837 16.13569 4.562679 -25.016277 6.124956 -17.887262 15.717515 25.670715 41.785454 52.959293 -4.9143286 -36.968082 6.340433 -24.763391 -25.923838 26.700844 -0.82682353 27.316952 30.326248 -23.05823 25.56773 19.53858 31.817436 -3.6827786 0.43791234 -10.369039 -6.0837955 51.663452 19.174381 -36.642197 -44.632797 4.37095 5.2469835 -17.995678 3.9729264 23.657478 16.227053 -3.9909813 4.2061243 18.733286 28.1733 9.483235 47.53577 -7.053392 -2.3521173 -5.3301373 2.1263113 5.903577 23.401623 11.528903 4.7233057 -31.079283 -6.4376893 14.457417 17.761103 9.590855 -20.931225 3.143065 3.0472174 1.6933193 9.154039 -15.384892 -6.4916587 15.196867 -28.724623 -4.1396008 0.12398089 -23.125761 -4.449212 38.106068 -9.34163 -12.853211 18.351315 -19.297623 18.13773 -62.872875 3.7218802 -18.282986 2.8990526 -22.344177 23.066473 2.9615579 12.605411 -20.932917 -20.186363 5.4028797 3.3905559 45.21814 -0.38162106 -16.151411 2.627293 0.5850003 -7.588568 12.532609 -12.619434 16.88074 8.482503 7.9770837 -7.7524524 -9.219063 24.999886 20.35278 -2.9592261 -3.2394264 1.7542665 5.038952 -7.053195 18.845152 -31.69966 -20.798738 -12.188133 8.972669 -19.97325 2.812617 -17.434958 26.105284 -4.620549 -0.22832319 -19.998802 25.862976 -15.127667 -17.214157 -8.176788 10.0432625 3.7743843 11.710714 43.35059 -14.543384 -25.719704 24.443638 -9.313346 -10.7578125 -9.201353 -14.878675 -9.035091 32.4779 10.357347 8.091731 -8.565898 20.280298 13.323239 32.549015 7.8537564 24.274261 -4.8845143 16.609985 -26.888233 12.390236 -0.19204861 15.077204 22.09707	12-aminolauroyl tripalmitoyl cardiolipin(2-) is an organophosphate oxoanion resulting from deprotonation of the two phosphate OH groups of 12-aminolauroyl tripalmitoyl cardiolipin. It is a conjugate base of a 12-aminolauroyl tripalmitoyl cardiolipin.
15543023	7.214579 6.4913697 -2.7397435 -4.587486 -4.7316637 -6.45285 -5.239861 0.13436016 -0.08504936 8.558224 6.7041197 -10.1107435 -1.8100623 11.969554 1.7791939 1.1877232 8.786208 -3.821575 -9.784223 5.750561 -8.620418 -8.978315 -8.479249 -3.4954684 -9.850108 3.216778 2.245542 17.471987 -1.5496815 -6.683269 1.7303975 1.779987 -3.341093 7.562566 13.721675 0.9133011 -3.253923 4.4228983 -6.608372 1.5726706 -5.6087637 -1.0109575 10.539334 -1.8485174 -4.636245 -3.6436677 3.1748667 -0.17857085 -1.0900158 7.4573593 5.996929 -3.9983485 5.6785426 -0.013456985 3.513914 4.527237 1.197658 5.891646 -1.2999227 -1.8155203 4.6959567 -9.746074 -1.9801561 13.485088 -3.0759125 -1.7080832 3.372111 5.430678 1.6894698 -5.222949 -5.0642595 3.7758229 -8.38863 -0.7641125 3.1637092 -5.2430053 -3.75792 12.424369 5.130024 5.0493402 -4.174825 -0.63470733 -1.1195537 9.223321 3.4039247 -7.387566 5.621431 -5.424173 16.505697 -6.5212493 3.7914739 -1.5575678 -3.5140505 0.8881179 -2.6473243 6.709505 -1.7706002 3.1483777 -4.4684486 -0.87503827 2.0569992 -8.7019615 -8.82076 0.40616116 6.4772754 4.8004837 -8.938426 -5.44426 -5.3113956 9.004549 -9.537175 2.4463344 2.395372 -1.1283035 6.4925385 -7.020081 -1.170115 0.3659991 7.062699 10.034964 5.066195 4.662303 -5.6918874 -0.843967 6.5565743 -12.430185 11.333834 5.919982 -5.4052234 6.7080903 7.05225 0.7776388 -11.353481 2.990608 8.400955 1.3377545 4.9976764 4.0495195 10.566211 7.272598 -8.237968 0.79143393 0.019906104 5.9107223 2.2613752 -6.4214497 -7.933499 6.615099 -5.937932 -0.08433082 -3.5750394 -2.7393067 -10.005735 4.567289 4.034656 -4.77459 6.086601 6.098152 7.587292 -3.6569748 -7.2142715 2.13345 -6.9013 -5.7762976 -10.576747 -1.4311136 9.34594 3.623525 -5.2469463 -3.2950048 -1.8937496 6.3681083 0.12628077 2.3987274 -3.9908364 -4.6122236 0.951979 10.891245 -5.006195 -0.89792335 -2.059708 5.367442 -6.3763094 0.55487245 5.380638 0.5938499 -1.9195287 0.44687343 3.0775704 5.763404 7.0622687 8.595856 4.2030244 -7.854065 2.2325165 2.7345624 6.8578067 1.391165 3.1646013 4.747433 4.171592 1.6386993 6.712099 8.192946 4.201323 3.90507 3.8992376 -1.6292968 2.4916143 5.581101 1.6297789 -2.5927796 -6.657356 -5.8745756 0.8761586 3.210843 1.2124598 -3.1011112 0.0017916709 -0.020181373 3.7254877 -7.0496135 -3.9283695 1.0661333 -3.4541523 -8.037087 -4.267749 1.1365108 -1.3080838 6.8486404 1.5842677 -0.7408352 3.5953372 -1.2571868 3.7696104 2.2917204 5.5964003 0.5611883 -0.12271008 -8.564482 -8.093565 -1.1905456 -3.217729 1.9423248 -3.8942165 1.0513437 -1.6287739 3.789662 -3.569091 -5.3532305 4.022482 1.0880735 -2.1672733 3.0333428 -0.054980665 7.0215483 5.255352 -4.627903 -0.40236837 3.0927005 -5.9022474 1.362504 -5.421287 1.3481445 -4.3106685 -1.7263979 3.0979307 -2.5722892 6.4045124 -0.15146497 -1.3194916 -4.1610675 -3.8716116 7.1351485 8.917059 0.2535196 0.2182265 -1.157256 -0.8446016 -7.847535 -10.902657 -3.1310842 -0.008388087 1.4094768 3.2161102 -8.255257 -11.805357 -1.8543406 10.945775 4.2778363 3.3072624 -0.7418361 13.596784 -0.44814152 -5.2553706 -14.92082 1.486351 -2.278603 1.04755 6.3257904	5alpha-cholest-8(14)-en-3beta,15beta-diol is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional hydroxy group at the 15beta-position. It is a 3beta-hydroxy steroid and a 15beta-hydroxy steroid.
152455	-1.6916491 4.011438 -1.2773224 -5.778143 0.75157666 -8.940886 -1.5359105 3.7005868 -4.2681813 0.9775663 3.9347634 -7.3647056 1.152377 1.2943423 0.50668985 -2.5751867 0.28579217 0.008396957 -8.797899 4.7961416 -5.95627 -5.5209837 -1.191001 -7.0267773 -0.31634462 0.7148973 1.86363 3.9812837 -3.75184 -5.351181 -0.73713326 -2.9081109 2.4372144 4.216971 0.6119005 4.5850763 0.14760646 3.6706991 1.0163884 5.9570565 -3.4058685 1.728673 0.23192888 -2.043486 -6.531339 -0.94325495 2.8123775 0.6593894 -2.5471807 5.6212177 5.2909403 3.0627897 0.3862298 3.9807343 1.7027019 0.022984963 -0.011690233 -1.1356525 -1.1423934 -1.5733361 -1.6527169 -3.1036422 3.929589 3.2779424 -4.725109 3.596645 2.7740104 1.4650483 -0.6388889 2.5070355 1.8409758 4.2167306 -3.8273633 1.1226376 -3.231192 -1.6578693 -3.9431517 2.029035 2.388518 5.961349 -4.001636 -4.84288 -1.0279071 2.6663675 2.92936 -3.3814597 0.050573952 2.5155108 5.0077734 -0.5556452 -0.7424221 -2.5061672 -1.3892864 3.419736 -0.118384466 1.1087215 0.6876528 -1.147484 -6.5060782 0.32815778 1.5381404 -0.38760802 -5.104143 -4.771303 1.7537559 -1.5902739 -2.051995 -1.0785376 -0.13547489 2.3430912 -4.1828823 -4.367979 -5.087049 -0.19661944 2.6781182 -2.915119 4.43484 3.2334578 1.7828996 5.110475 0.8743787 -0.42746168 -5.7872286 -1.8700525 5.010826 -4.875498 6.054858 8.915394 -1.0930609 0.25720394 7.1846027 1.9039317 -6.0190263 3.2936287 6.3547196 0.41808385 -2.9046216 -2.2542686 9.048444 0.48189908 -1.2446419 -1.102584 0.97193587 5.2856336 10.430766 -8.934368 -1.9422672 3.421231 -5.5007997 1.6183748 5.8062773 -3.1082911 -7.824527 1.9353331 -1.7332995 1.9380914 6.778366 3.014476 3.779716 -4.247717 -6.1250944 -0.059228156 -2.148781 -4.901413 3.1902795 -5.896605 12.149055 3.235403 -3.0230732 -1.5761107 -1.3432539 2.9292512 5.044655 0.27161413 0.5876145 -2.4203546 10.348678 4.1491213 -7.9707866 -6.373807 6.840872 -3.0746572 -7.171453 1.0607656 5.842077 2.8139508 -4.928633 0.5983411 2.0499737 3.370019 8.481875 3.3050375 2.3074033 -4.010709 -4.305972 1.1162882 3.5380228 1.9029263 0.95752406 -2.9789257 -4.3715334 -6.213196 1.3669173 3.2563822 -0.14089309 -1.3000052 3.4574492 0.7861624 6.1786814 3.9388654 1.2054187 3.5696368 1.2566705 -0.1703545 4.2144084 1.8395165 -6.294026 0.4434596 3.357588 -1.5498588 -0.09360673 -0.7838055 -5.8645897 2.2626283 -8.711293 1.0893896 0.18840298 1.5028687 -4.499219 1.6975752 1.456271 6.0641727 -3.6422992 -2.9406188 -0.24651603 1.7580422 1.6238796 0.35019967 -0.9120761 -0.6714921 2.1347556 -1.0462785 -1.4885787 -0.112329066 1.6328022 -4.826945 -0.018499851 -1.0615978 -4.7561693 1.7745243 5.231382 5.1210856 -1.203488 2.4014566 -4.227763 0.16199058 6.4554853 -4.427211 1.2623404 -2.5532162 0.2486878 -5.774107 -2.4127674 1.005643 -2.2591448 0.011340052 2.791806 1.8300629 3.793984 -0.72928214 -1.1075752 0.44578525 2.2567458 6.7390757 8.043799 -2.5271623 -0.15267478 1.9754635 -2.1520228 -1.1184645 -6.4923387 -3.3332856 -1.0104618 4.3368683 5.6580343 -2.3522377 3.2157073 0.8101027 4.731004 -1.3618077 7.603546 -1.752002 5.514976 -3.5177398 -1.1136484 -5.64675 1.8408334 -0.74501747 4.2315493 3.5569	Asp-Tyr is a dipeptide composed of L-aspartic acid and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-tyrosine.
21607811	6.1760154 10.800784 3.5416849 -4.1419554 -6.301709 -20.590916 -3.0873718 -2.3539155 15.264988 13.910186 10.789373 -13.738075 -13.409511 21.437029 9.747958 -1.4850738 22.892994 -10.631123 -29.525818 15.489193 -8.879799 -28.48026 -19.195715 -1.9706709 -18.571388 7.2452865 0.5025277 22.804258 0.6775031 -13.6633005 4.6866865 2.2985656 -0.5170405 15.160217 28.843517 -0.5326083 -6.197615 14.848919 -5.3787704 0.0427541 -18.419432 9.115907 18.817923 -4.049089 -5.5695343 -0.5234433 -0.16277033 4.89374 -4.2928343 22.13924 12.811895 -11.904996 14.151114 0.86527556 14.727309 14.85993 -4.337303 20.109844 -4.751591 -2.6186318 14.396991 -16.311344 -4.267128 23.51155 -11.914188 -6.728439 6.0918283 8.482597 0.8342457 -11.754833 -8.776538 4.281186 -18.308046 1.047148 7.5747223 -11.382925 -13.004642 23.855658 4.2263136 8.721357 -10.377639 -8.053586 -5.6933455 13.34719 7.9850454 -7.657613 10.738578 -4.9007373 19.156637 -6.367944 6.192818 -3.1776366 -7.052811 5.450831 -1.3099155 2.9806652 6.2840095 9.274395 -8.785639 -8.040516 9.079867 -15.623645 -17.746225 2.9193964 14.886699 12.885551 -10.4049225 -12.148352 -3.4049048 14.984466 -17.377035 13.893546 8.755127 -4.083639 21.561949 -15.361037 -3.6166112 1.1559587 16.291145 18.74004 12.80032 9.0991335 -14.0087385 -5.8486624 17.543606 -31.174555 23.525703 9.649097 -15.742928 16.19544 -0.12358245 4.1930127 -21.412525 14.685134 29.978548 11.421938 9.343963 0.6737145 26.318975 21.21897 -16.319485 0.80504775 5.963208 8.430855 20.495918 -16.903103 -17.505545 18.5455 -15.260458 1.6898718 0.23713514 0.030019052 -15.263498 6.1458826 8.077315 4.423951 20.760773 14.370815 26.382135 -9.861189 -20.263361 4.2015123 -13.198557 -3.8662531 -12.227362 -0.23833123 37.02363 8.969189 -17.49276 -6.0723395 10.96635 17.512518 6.1462784 -0.89078224 -6.6595273 -2.8122349 7.2367554 18.279148 -5.5146117 1.9028318 -16.48842 7.6560874 -19.278261 -1.0622908 8.769264 -2.6040878 -6.2110195 -4.434935 4.918122 0.32952654 16.50188 11.085193 7.0974045 -2.9574943 7.8468018 6.7605767 11.899115 -1.3674729 3.9621568 5.637976 5.5685825 4.021653 11.836856 23.293325 8.521717 5.1752324 7.190387 0.48686656 4.5960746 15.358374 2.676866 -2.8240728 -17.521738 -13.570598 0.90083265 7.8398876 -1.3734877 -2.8151324 6.0521073 -1.3351328 5.131688 -9.361616 -7.2676506 7.0972705 -2.081058 -21.785852 -11.770775 7.0938506 7.319633 13.346465 -1.2182326 4.277522 7.4676466 -4.1156454 0.6485755 5.2296557 14.341999 -1.0169506 -15.33329 -19.783644 -10.587831 -0.11980674 -8.714549 2.5755198 -1.873604 -1.162385 -0.7422984 3.3365157 -7.855825 -10.135824 3.8205028 4.0799675 -10.775927 5.348563 7.8227644 19.6442 6.506749 -18.229734 -1.2763641 3.5735006 -18.690496 -2.0742545 -5.46118 -0.15362811 -2.8894014 -10.950548 11.205659 2.6450057 14.690654 -6.580348 2.084528 -0.3956501 -4.225299 15.663401 21.45708 11.579153 -4.6454988 -2.220201 1.6818522 -2.9782064 -12.856281 -7.067926 1.9860351 -0.12785164 6.636507 -14.626477 -20.959497 -2.859683 23.044506 9.516209 12.103258 -7.9337745 32.178772 5.6892257 -4.354316 -29.313354 0.18193533 -8.781324 11.170539 11.699107	Soyasaponin III is a triterpenoid saponin that is composed of soyasapogenol B having a beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It has a role as a hepatoprotective agent and a prodrug. It is a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a soyasapogenol B. It is a conjugate acid of a soyasaponin III(1-).
135563699	-6.56638 47.244133 22.53804 -24.499868 -2.7198846 -96.246796 -0.73293126 8.325023 32.16746 26.274082 19.168625 -35.465908 -34.900036 16.466377 17.333778 -16.235 23.232252 -24.191092 -119.804474 51.016827 -38.80335 -78.564384 -50.51023 -49.410133 -41.725647 27.3558 21.495703 47.044277 -7.245448 -41.740623 15.14272 -27.707233 5.367691 53.050865 83.71286 18.90125 -30.168447 70.464325 -0.48183665 16.708157 -50.582916 1.7376952 -2.8741617 -2.6076026 -35.61755 0.33711076 -9.129694 39.76296 -15.745674 99.67622 49.84539 -3.1856043 54.25168 21.937553 69.75475 -7.885114 -7.2478 49.21188 -13.975831 -20.254044 20.14057 -55.496986 13.817489 56.69676 -18.942205 -2.4149466 27.937098 11.390797 5.7404175 -34.332993 3.9000826 20.547398 -57.89064 24.987843 -6.841065 -21.924026 -74.13442 57.590424 3.62988 19.874292 -57.89259 -36.771595 -18.83151 30.343296 31.897274 -19.059504 41.65666 20.840685 64.33079 -22.56195 1.4910384 7.4588127 8.468215 16.382637 -6.783816 -9.057453 37.057236 10.440496 0.46760982 -2.124765 54.703033 2.81037 -69.53206 -12.323072 21.32318 21.496876 -12.85811 12.322252 11.991947 43.889805 -42.330547 26.284418 -7.459663 -12.349563 67.032814 -41.88553 -28.930206 35.484478 55.51085 54.862392 58.08793 24.502148 -61.37991 -14.851668 43.542404 -108.73375 82.18537 64.98738 -51.543762 48.56128 23.171333 11.945195 -69.55305 78.32385 106.138626 5.422197 22.437187 -9.962528 104.47688 55.52164 -45.530174 -1.6614103 17.60352 35.65236 113.798805 -75.8662 -41.400375 90.598816 -67.17446 9.922843 34.489864 21.065638 -60.326626 25.215376 -2.737508 29.448418 89.57176 68.07968 113.1701 -23.762375 -99.034355 4.659186 -48.804253 -19.970966 38.59879 -10.538138 129.25163 46.30838 -58.927074 17.13999 37.28441 65.534485 35.235394 -13.000723 -22.847239 1.9488559 97.39712 74.82845 -42.810932 -40.655003 -39.55181 8.014062 -57.56576 13.411383 24.34266 1.1564388 4.97349 -28.39393 31.041262 17.525707 39.13832 51.105984 8.773548 18.638489 6.1197467 35.767895 20.42427 19.395063 22.91557 9.434299 -8.828831 -3.097017 32.507465 63.168247 29.232075 -20.15924 -3.5300274 -1.3116807 2.9051087 33.212837 7.9180326 -12.262436 -19.999702 -32.983387 -15.051891 35.316986 -25.609379 -7.7947674 42.686176 -28.851057 -12.067804 16.13366 -16.436348 54.319237 -62.418995 -31.156076 -51.58783 24.162807 -1.2758738 43.860558 2.4477787 16.29354 -2.898945 -8.0995455 1.7674831 0.3737006 63.370968 -0.25436956 -74.472626 -34.003162 -8.750144 -8.406112 5.086895 -19.560408 46.960426 13.221794 3.30154 -33.482105 -23.221376 12.613548 34.767426 15.514142 -25.578655 31.356602 27.298723 21.209194 19.75308 -70.724205 -37.939377 6.955378 -21.022068 -43.09681 8.724926 -13.728787 20.65217 -16.464687 36.61093 13.767239 62.802006 -25.767912 -3.209567 -1.4819726 1.0175116 10.554626 70.928444 84.025024 -17.526937 -34.423874 41.381817 19.887033 -11.643288 -3.9132154 6.4788933 2.5847664 64.67547 -27.008951 -25.392408 -13.099824 66.830215 22.844831 46.18634 -27.351051 92.72625 -15.746995 21.152351 -83.665855 -5.443738 -16.13134 47.734585 29.284197	GM1-GM1 dimer is a ganglioside derivative derived from two GM1 skeletons linked through their amino nitrogen atoms by an adipoyl (hexanedioyl) group. It derives from a ganglioside GM1.
16760025	0.5147388 10.204714 0.7026206 -1.5677537 4.207653 -13.034764 -3.7737644 7.1396217 6.7838545 4.9229865 5.4342513 -9.098204 -3.5144625 9.789489 4.814441 -2.109722 2.6442087 -2.4787862 -18.058916 7.9233675 -8.380306 -7.9490547 -12.436556 -3.9044437 -8.484959 1.1831479 -0.97775364 5.7325363 0.5165113 -7.304206 2.6986601 2.4482062 3.160484 4.4439697 11.0487385 1.1588732 1.9333462 7.212378 3.2808797 -4.1283474 -6.3970637 2.8388796 -3.1884077 -1.5929961 -6.1123457 -0.6067858 3.6261637 0.7511409 0.52224445 7.3302937 7.882338 -2.504704 5.734601 4.7757688 8.511815 -2.501165 -1.0490261 -0.3724107 -5.3128448 -4.7056313 1.6467192 -4.2628865 4.949923 4.7149353 -4.6270895 0.2656952 0.96507955 1.7060128 1.0632038 0.91933966 -0.71287644 1.7033373 -8.625718 2.6531336 -1.0883511 1.7846478 -9.015034 7.2700124 2.0453122 3.6349826 -2.3056462 -4.2714443 0.76668453 4.551011 -0.78150344 -0.17242292 7.8936076 0.81321555 6.1884 -5.8968253 -2.9990458 -3.3714569 2.7259874 -0.53307295 -1.4302601 -0.7021687 6.0514245 -0.13682516 0.5098538 -1.29051 2.6243443 1.2193912 -8.681384 -0.09631995 4.351527 -1.4384637 3.1462257 -0.27714297 2.3271797 7.876107 -6.6171746 -0.32925174 -2.4592128 -3.0340421 9.515463 -4.582382 -0.13953777 2.2463427 8.949875 6.572915 9.007497 -1.0277678 -14.2917595 -0.5113272 7.494588 -8.983167 15.739684 5.51546 -3.348114 8.064578 2.9317663 2.7686822 -9.575882 10.906504 15.810973 1.7514068 4.1570163 -3.3655596 11.670884 10.609649 0.46586457 -1.9986401 3.3365612 6.5780263 12.5514965 -7.1613235 -4.5656486 12.684604 -12.571381 1.9359423 9.140194 0.36097404 -13.732511 1.4966381 -2.1479378 1.5989653 11.051434 7.8839407 10.695522 -6.077099 -5.578696 -0.61222035 -11.84309 -2.8718247 3.0820246 -6.6418095 18.579372 4.5745473 -4.5848436 -2.5355895 3.4676607 0.5595536 9.663981 -5.3394227 1.7195672 -1.5389645 5.856875 1.0468557 2.6133132 2.4464033 -2.069571 -0.3526713 -1.0931525 -2.72793 7.716019 -2.37352 0.39913484 -3.4204078 -1.4383457 -4.451535 9.762078 0.63318074 -0.17009017 -1.3850514 -2.0074196 2.9076116 -1.9584843 -3.8164265 -1.3323028 -1.3093846 0.857785 -4.280626 6.0332675 7.9694057 1.8334663 3.0650244 0.5663363 -3.552112 5.513699 6.832988 2.5812132 3.1708734 -0.9066834 5.445666 -0.64052695 8.037141 1.2336365 5.3245797 2.293847 -2.8479407 -1.4317017 -11.898676 -3.8446233 2.3342478 -4.4249024 -6.2827573 -1.1796277 -2.6516817 3.740641 -3.4273164 -2.3573313 4.8346686 -0.2698203 -0.052180693 -1.7137377 1.0981219 6.5873437 -0.52873796 -1.8469368 -3.017561 0.38078398 -4.124881 -3.455258 -1.3560991 6.0216575 0.4206667 0.46260732 -4.5688095 -1.3273811 -3.0880637 4.447829 4.454876 3.9611049 -0.0677636 -0.23043072 5.7588515 -1.0916339 -12.170098 -4.0097327 -1.59424 -4.6549034 -2.6622317 -1.0228689 3.062989 -0.17715864 -2.126585 2.412065 1.8125603 1.490424 0.6860334 1.6378571 3.2928126 5.0382967 -1.8472848 12.839987 2.3983724 2.5457158 -5.109777 0.9365696 3.0928197 2.0793962 -5.2694807 -1.3741578 0.7333181 4.5758853 -7.9606385 -0.6960379 -5.198688 3.9507887 -3.5337782 4.2431283 -1.9756166 7.717625 -3.781845 1.2659888 -6.3494377 -2.6317413 2.400113 1.2159228 3.3176084	N(6)-methyl-AMP is the purine ribonucleoside 5'-monophosphate that is AMP monomethylated on N(6). It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a N(6)-methyl-AMP(2-).
2176	-2.0593123 7.762015 -3.1181674 -5.055921 -1.5640671 -7.6144223 -8.851349 2.0898635 -4.214418 1.6442679 8.012382 -5.695948 3.7296069 6.032593 1.3782691 -3.4251041 2.8050992 2.187482 -11.3336 6.3645167 -4.8146753 -0.5814949 -1.2650266 -6.5586953 -3.0762258 -4.60596 -1.3897389 8.273203 -4.9832063 -7.5010643 -0.7523911 -2.6138763 -0.00799337 5.722997 1.785872 6.419221 2.9612646 2.950878 1.5853409 1.1754496 -2.2223587 3.840787 0.59005976 -5.3799214 -5.169396 -5.547655 8.31198 -5.649534 -1.2492492 1.8594929 12.363042 0.93612397 4.565401 5.5967746 -1.4607041 -1.3649669 -2.0292373 -4.4917345 -7.045062 -2.043605 -0.42438993 -3.284823 -0.7243237 8.140829 -2.8250036 4.7142096 0.93632185 0.7654317 -0.73403865 6.563731 0.07967776 5.229291 -7.0180163 0.38293618 -4.37096 0.10205534 -9.138671 8.011602 8.036378 11.895308 0.65965974 -2.570194 1.1090571 6.0573797 -2.7726898 -2.2608438 2.7346864 -1.6091324 14.524613 -4.0141273 -4.4781485 -6.423708 -0.91995656 5.0106034 -2.4759836 4.2606106 3.4472308 -0.6412514 -4.304499 2.5036516 -0.21193463 -4.9232078 -7.264789 -2.5873847 0.48962092 0.0396481 0.9767913 -6.75554 -2.1332517 5.9873743 -2.8854938 -6.515735 -8.382994 -3.258165 5.50206 -1.5079691 1.840044 3.9428477 2.0803704 5.3522315 2.1576185 -4.472931 -6.365924 -1.6536067 11.013707 -9.566251 12.555316 6.7016015 2.7943256 4.148278 8.878487 -0.9260171 -11.426669 7.0523553 10.073769 2.8668878 -1.3847662 -4.482598 4.1964355 7.830701 -2.3917112 -0.46153477 -3.0000036 3.3400788 12.706701 -10.26014 -4.2654805 5.33728 -7.16936 0.19926159 9.609738 -5.677295 -13.55452 3.884794 0.17729622 -3.0258708 3.0415924 2.2831066 3.436659 -9.585096 -3.573075 -0.2990131 -10.35118 -1.9118458 3.880177 -5.9971623 15.728276 7.3943095 -6.5931673 -4.6809998 0.87784165 -0.2945187 8.801719 0.59240943 2.7911549 -5.6435785 7.764615 3.1941798 -6.8242564 -0.8855444 6.9830027 1.3158798 -4.9540105 -1.3804005 4.619874 0.7762738 -9.643934 7.209297 -2.574738 1.0400721 9.863276 0.73904014 1.1655322 -5.136355 -4.023068 -5.144065 5.0187416 0.017697118 0.7474509 0.38067967 0.34060633 -10.721706 2.2564633 5.570068 0.4074614 3.3632872 3.399726 -2.617191 8.117479 5.2159576 -0.72477776 5.9354587 3.580044 4.692288 5.5301867 5.3161974 -3.9599788 3.323758 0.48227036 0.44798917 2.9302099 -10.519595 -7.5990615 -2.4124646 -11.737426 0.63440657 7.7905545 -3.7963176 0.27378267 -1.8433557 3.3409975 11.981931 1.9467423 -4.8279 0.7670909 2.3972628 -1.2738922 0.046945106 0.4428125 -0.8588488 0.2706277 -5.597393 -4.094795 -1.1266515 -0.8004515 -4.457984 5.912277 -0.5165174 -7.0223293 1.480556 3.4081683 6.826052 6.3721075 -4.404231 -6.0151176 0.5457866 4.6366386 -4.88782 2.4185445 -5.264872 -0.9357962 -2.2867928 -7.5573 1.1539806 -3.9016838 -1.9438145 -2.4398615 3.9656522 3.196936 4.438064 3.4422312 -4.6612973 4.355126 11.900294 12.532469 -5.4831424 3.391336 4.490224 -0.63735914 -2.2597551 -10.72102 -7.190699 -8.244493 9.895926 6.3686585 -0.92508733 5.1574845 -2.69189 3.7121854 -1.7921 7.334526 1.6769791 9.1659 -5.4444714 2.7941194 -8.597121 0.6918315 3.349777 0.73578775 5.505424	Ampiroxicam is a benzothiazine that is the 1-[(ethoxycarbonyl)oxy]ethyl ether of piroxicam. A prodrug for piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has a role as a prodrug, an analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a benzothiazine, a sulfonamide, an aminopyridine, a monocarboxylic acid amide, an etabonate ester and an acetal. It derives from a piroxicam.
123868	-0.28236958 -0.17571448 -0.18842617 -1.5187558 0.55331624 -0.8321369 0.31830347 0.8267986 -2.2337165 1.4318271 2.3905506 -1.9548469 1.1485318 1.3871593 0.5108094 -2.8088448 -1.1800363 -1.397283 -4.4073186 1.4051899 -2.4465191 -3.7631807 -1.9693079 -2.1142948 -2.0814404 2.9146285 0.52994454 2.9879637 -0.07968396 -4.9766045 -1.921065 -3.057011 0.3715492 2.335921 1.7835329 2.2770004 -0.55766404 4.2566957 1.7558962 3.4716969 -2.012505 -1.2800783 -0.55989444 -0.051143575 -3.5519226 1.5998231 2.1752892 -1.3873154 -0.28032562 0.06405906 2.7308373 -0.92538905 2.9694197 0.6943578 3.2397997 -0.66637397 1.6570635 -0.6563113 -0.9413835 -1.39528 1.025342 -1.4914321 1.9230443 1.608436 -1.1833891 1.4107249 1.2519974 -0.21990189 0.62656736 -2.5404058 0.042511642 1.9012542 -2.544414 0.07094805 -0.43724298 0.27886093 -2.857237 -0.056054316 0.065013 2.1340702 -1.1178198 -1.4606454 -1.1689371 2.081687 0.7041422 -0.9046527 0.13822158 0.7915679 1.7656045 0.1039522 -1.983008 1.019142 1.4664974 0.17802177 -0.83209336 1.5968829 1.9952068 0.095217474 0.01879409 0.47087157 0.88647836 -0.6203379 -0.18881819 -0.5437679 -3.1558557 0.0918113 -0.29431742 -2.5747118 1.5434333 3.2471135 -2.7396638 -0.31629324 -3.8536112 -0.7869587 1.5944551 2.551206 1.1722233 0.6889956 0.5332548 2.0720882 2.4604793 -1.2279971 -1.0778089 0.33795446 -0.5825591 -5.8629375 3.0049336 4.1023026 0.14941216 2.3555355 2.7451344 -2.2441268 -2.2531443 0.17114651 0.7077145 1.7511667 0.66798335 -1.1643418 5.677519 0.5377811 -0.9569375 1.3813269 0.83362556 2.2383907 4.0764403 -3.6406152 -0.31672466 2.6881776 -1.8906947 0.25997382 1.1323096 -0.67395794 -5.171038 0.72048324 -1.3937747 0.6996998 1.3079635 1.7775165 3.4849455 -1.0029227 -2.9047484 2.7555904 -1.3219317 -2.3145473 2.6577141 -3.2762861 1.1738666 3.882328 -1.2504848 2.4490166 1.6007054 2.7313633 0.55618256 2.5499997 1.3072917 -0.09206564 4.9170413 1.6797504 -2.0154462 -3.2294385 2.8497834 0.23738968 -1.718822 -1.8583331 2.1957774 0.7424559 -4.369331 2.1311371 -0.6538349 2.1578863 4.6742187 4.456461 -0.33263117 -1.4121667 -0.574895 -0.25059676 0.64785385 2.338551 1.5539415 -0.41677856 -1.6725147 -1.0788984 1.0713886 1.0254668 0.21480164 -0.3490705 0.9284119 -0.06353262 1.3615088 1.376685 -1.0910065 0.890656 -0.053086944 -1.5789807 1.6356069 0.44783205 -2.319444 1.0798557 2.0399697 0.96580064 0.97284234 1.4675566 -1.845639 0.5486791 -3.1344237 -1.0137649 -0.48065522 0.302894 -0.19585176 0.5362989 1.6262786 1.4226946 -1.7377169 -2.2879982 2.4548922 0.5420466 1.7186772 -0.20340009 -0.64043725 0.21226911 0.48718426 0.20338616 0.1450936 -0.22652107 0.4527369 -1.2801461 0.3334386 0.79895574 -1.2794403 -0.047784403 1.5494812 2.3959432 1.2321943 1.322166 -0.37444264 -0.019583084 2.2804427 -0.636775 -0.79061276 -3.0088024 2.0316684 -2.0426154 -1.2032884 -1.4836696 1.3904983 1.5064423 1.2620741 -1.4638348 2.871897 -0.77855957 -2.7486012 0.95554614 3.9993699 3.2682562 1.7552252 -0.9519521 0.8563099 0.600855 -0.40672326 -2.744783 -1.7109028 -0.56798035 -0.86759186 0.41318706 2.5245354 0.033932153 1.331962 0.03370815 0.8183919 -0.38688356 5.245024 1.491756 1.8311436 -1.3707886 1.2604138 -3.318266 -0.99941564 2.6149602 2.6032245 1.1902854	Meldonium is an ammonium betaine that is beta-alaninate in which one of the amino hydrogens is replaced by a trimethylamino group. A clinically used cardioprotective drug that is used for treatment of heart failure, myocardial infarction, arrhythmia, atherosclerosis and diabetes. It has a role as a cardioprotective agent, a neuroprotective agent and an EC 1.14.11.1 (gamma-butyrobetaine dioxygenase) inhibitor.
5281601	-3.7463138 2.871904 -0.9954692 -2.43059 0.24603857 -7.497748 -7.3546877 2.1339839 -1.1367903 1.0479424 8.616322 -9.392992 0.32566613 13.811997 7.158783 -1.4501423 4.077875 0.19832662 -11.80059 6.1612034 -4.1523523 -3.5560653 1.1373334 -6.0292244 0.9823858 -1.0100055 -2.8921275 8.048956 -3.6319478 -2.9206874 0.5018977 -0.68896735 4.8893394 4.4028716 0.12597498 4.7205744 0.27422628 2.2672012 1.9881536 -1.9369179 -0.99670255 3.182055 -1.7300014 -7.374175 3.0464864 -4.5375648 9.031452 -5.4323015 2.1681738 6.318649 7.4050016 -1.450834 3.1470103 3.94249 -1.1732831 1.3067722 -5.4199347 -5.5318227 -4.79853 -1.1895812 -3.3800743 -2.3849134 -3.7768695 2.0422816 0.31212473 -1.1920456 0.7744282 1.307483 -0.2681093 4.6536026 2.990733 -0.97090816 -0.70880353 2.2618842 -2.935134 -3.2388573 -8.242554 11.012877 6.9622965 7.886754 0.8229086 -5.072042 0.9074574 -0.29993472 1.1361161 -1.1684086 -1.0980723 -3.2429855 10.629394 -4.163195 -2.3202527 -7.2881474 0.4099176 -0.37043148 3.4168632 0.4353064 1.7819995 0.2811003 -3.479907 0.24660936 -2.3067665 -6.8161535 -6.5570006 -2.2094173 4.498138 2.9201162 0.59323996 -7.328526 2.326443 1.2559279 -4.733839 -2.7065723 -4.0169444 -1.0745101 7.733507 -3.2344544 1.8350583 -0.9369846 2.8037567 5.447781 4.209761 -0.025686625 -4.0082197 -2.4129937 8.339773 -7.471285 5.4632325 5.583694 -4.852897 1.528638 3.4925733 1.8288893 -7.3606052 1.3114802 9.482468 5.8816695 -2.5269964 -3.1742373 2.088963 7.646599 -3.4967327 -2.3039427 -2.26695 4.574317 11.183272 -6.2526546 -0.77952677 0.36653495 -5.724651 1.0166267 9.542302 -3.7982352 -13.621269 2.8760483 -4.1397405 2.667785 5.021836 0.631565 1.0707905 -8.52216 -3.171758 0.3410769 -2.2073224 -3.017666 11.582716 -3.83805 10.468831 5.9859934 -3.5974739 -3.7237878 1.6096541 2.3751395 5.6387887 -2.3277738 2.710102 -2.365889 4.9733763 0.77961427 -4.7362785 2.3329341 5.2893257 -1.0340011 -8.018748 -3.339491 3.698364 -2.0027628 -7.293059 4.0099053 -0.40024605 0.9793316 4.9707565 -2.812373 0.6829255 -0.36593765 -6.523353 -2.045878 3.0158763 -2.0685592 -1.696423 -1.5792359 1.49039 -7.986759 1.2782907 2.8058867 -0.47715464 0.6599957 -2.0222774 -1.485714 5.091593 2.7100308 -3.4220366 6.204151 1.0585138 0.6545299 4.289306 2.5401208 -1.5324521 6.490119 -1.1080778 -3.8355248 2.9549267 -9.870899 -6.5673494 -3.398977 -6.149659 -0.70884347 9.003536 -3.555978 2.1331658 -5.5696793 3.6008992 10.927251 2.486994 -4.0223465 -4.0792875 -0.44251302 -2.209643 0.94697213 -0.37913698 -1.9086287 0.6155505 -6.2751226 -4.898037 -0.7186277 0.45935544 -2.489131 5.2993665 -0.7932653 -3.8846085 1.3248252 -0.10706009 5.4991755 6.293036 -0.42354798 -4.280127 -0.16898668 2.752219 -5.0432076 1.3047036 -7.6430855 -1.1025023 -4.834065 -5.872366 5.4278874 -7.875512 -0.38636795 -2.9353883 0.7101569 0.21211246 5.6320567 4.0806284 -4.3095174 0.12511249 10.023295 10.892158 -2.9551663 4.9321275 5.5896683 2.8724506 -1.0271515 -9.476289 -7.962534 -6.811279 8.0606365 5.6743507 -3.7066808 4.352026 -0.44531882 7.2916694 1.0701149 0.38289493 1.3595088 8.103222 -3.0947468 3.4415133 -3.3833387 0.6444241 -1.6276351 1.3865541 5.922424	Apigenin 7,4'-dimethyl ether is a dimethoxyflavone that is the 7,4'-dimethyl ether derivative of apigenin. It has a role as a plant metabolite. It is a dimethoxyflavone and a monohydroxyflavone. It derives from an apigenin.
6857578	1.8482959 3.464027 0.5867061 -0.23637821 -3.0078218 -2.1011696 -0.17633216 0.45937878 -0.28368852 2.8130996 3.9808443 -2.007349 0.21368366 1.4445407 0.9741218 -2.3137972 -0.04690925 -0.18436146 -2.7834344 1.6043156 -2.4409828 -1.706475 -3.1808567 0.06893259 -3.234209 1.7751113 -1.2029418 0.6041322 -0.24493761 -1.320999 -1.6614194 -0.34877694 1.6270608 2.1863363 2.5825734 0.5873535 -0.86311775 -0.29523832 0.7308886 1.5243477 -1.8868097 -2.1463459 0.41858727 0.3305007 -0.1586327 3.0509436 1.8263848 -1.6575594 -3.5246239 -2.4591243 3.2503142 -1.3114306 1.7584473 2.5069294 1.963006 2.4764168 0.039073482 0.4234867 -1.5878637 -0.51745206 2.391448 -2.3323724 0.13058354 0.47710347 0.5349401 0.06891189 1.133469 0.8609388 -1.6100613 -0.9739263 1.7156916 -0.08530289 -2.747041 -1.4562237 -0.96092665 -1.2192684 0.6325252 -0.4147768 1.2940066 0.00094069215 -0.3107207 -2.6290479 -1.4361248 0.7385089 -0.48201543 -1.1102906 1.1218573 2.064085 1.522813 0.66543245 0.1030333 -0.6416292 -0.7179305 -1.0859455 -1.4662961 1.7328606 2.746381 -0.80219245 -0.23577666 0.84532344 3.3010535 -0.9127906 -2.3388078 -0.5598915 -0.06828614 -0.58422923 0.15284261 2.4314284 1.4538791 1.1921952 -1.8473686 0.94058216 1.0614781 -0.72036356 2.080136 0.9131626 -1.810701 -3.1477802 1.6816626 0.8608325 2.0863872 -1.2958577 -3.097236 0.06629916 -0.3248545 -0.44677594 0.9261167 1.3202208 0.1132693 1.1924615 -0.94854486 -0.33508182 -1.4806236 -1.1166153 2.4390447 0.32806832 3.4485025 -0.41445336 3.182112 -0.9720397 0.028388185 0.98363304 1.5943749 1.5351757 2.1391914 -1.6680527 -1.8163437 3.3415413 0.7412029 -0.3604006 -0.09613231 -0.4911663 -2.449778 -0.8664226 0.35638073 0.9645099 1.8386309 1.454392 -0.45456633 1.235009 0.39521462 1.1467049 -1.7959435 0.8563367 0.8260825 -2.110406 3.7971218 0.5984083 -0.41175944 0.18815947 0.48812103 0.38841015 0.71010566 -1.2822021 0.7095206 -0.43798894 2.5051389 1.5257331 2.1413298 0.59035105 -1.515202 0.24474327 -1.7017099 -1.5800872 -0.7511272 -0.33479655 -1.2183728 1.0181055 2.0670233 -0.15790835 1.9022124 3.4256642 0.26370984 -0.02885671 -2.034101 1.8178899 2.0947886 -1.6592755 0.69889235 -0.57915455 -0.77587014 -0.17335656 2.315981 2.2618814 0.30133978 -1.1476309 0.54096603 0.047327884 2.1011798 1.0843964 -0.009823382 2.3605764 0.39657897 0.7357043 1.9616718 -1.2976279 -0.6975528 1.0483195 1.672806 1.3869505 1.4002386 -2.6074018 0.2862171 1.5372118 -1.6072693 -2.2425508 1.459439 -2.5863705 0.017963452 -0.47890407 -0.30720758 1.2502488 0.87707275 0.85613364 1.6872889 -0.682417 -0.43445495 -0.55015314 0.99451894 -1.267993 1.0933022 -2.029002 -1.9439933 0.88769424 0.32466757 -0.20945857 0.6133309 1.053499 -0.535367 0.9338826 0.7707897 0.80167305 1.2713718 3.2613845 0.6838485 -0.18564151 0.39742535 -1.1626543 0.3328507 -0.86767864 0.61381346 -0.18223445 -0.535688 0.91133595 0.28229585 -0.9429175 1.6405178 0.7510529 2.4722788 0.06631059 0.034962 2.5546746 1.2273408 1.3390744 1.9599571 0.9216776 2.8104317 0.57365376 -0.45400196 0.076352976 1.0622213 -1.1183106 -2.3860984 -0.39655012 3.0886621 -1.6141471 -1.7998569 0.6636219 -0.068369135 1.6125933 3.674874 -0.458265 1.4086231 -2.015288 0.8975134 -1.2396319 -0.89235437 1.9386908 4.0166616 -1.2943151	Orthoperiodate(2-) is a divalent inorganic anion obtained by removal of two of the five protons from orthoperiodic acid It is an orthoperiodate ion and a divalent inorganic anion. It is a conjugate base of an orthoperiodate(1-). It is a conjugate acid of an orthoperiodate(3-).
14868	-4.1428113 -0.01570031 -3.008987 -4.033395 1.0103096 -5.910152 -2.762011 5.877724 -3.0203714 1.1905897 1.8894098 -5.463589 0.8311264 6.4155307 4.73054 0.43656418 3.9403286 -0.17079794 -11.042496 2.762918 -6.9328976 -2.235229 0.8638353 -7.8856335 2.1752574 -1.0517819 -2.0748997 7.5170445 -0.6477845 -2.2700264 -0.89713883 -1.8657703 4.49971 2.9439533 0.14817324 3.5213993 0.72921014 2.5198796 0.8744283 -0.9702364 -2.1002448 -1.3868234 -3.0427997 -6.3048954 -0.5623318 -2.0991373 7.2634673 -2.818285 -0.38383237 5.996853 6.2341495 -0.6848571 4.2391853 6.8520455 -1.2131212 -1.5924337 -4.2442493 -3.7215197 -3.6756282 -0.9159343 -2.1359088 1.9624668 -0.22852975 -2.4641001 -0.6694006 2.3298843 1.5845244 -2.1160133 -1.9323506 5.5719557 2.4453886 1.3409431 -2.1900432 1.9688016 -4.039484 -1.3141661 -2.9033387 2.4016643 10.667616 4.4305663 0.5948454 -4.332154 -1.7659595 -0.12760487 -0.053242773 -3.4755743 0.22754145 -0.9290581 6.962212 -1.3082696 0.0617373 -6.0762777 -1.7532015 -0.42481405 1.0014514 2.499615 0.698884 -2.3951263 -4.067027 1.10008 -0.2777091 -2.7490969 -6.7209983 -4.1786118 3.269512 0.61743575 -0.4718971 -3.0608613 1.8174719 2.3759758 -5.6862254 -3.5183525 -3.5171702 -0.2108091 5.3685317 -2.7814367 2.7723517 0.6772648 4.0481744 6.054932 2.35545 -3.5220947 -5.6830425 -2.3354461 7.2839193 -5.531078 5.3519144 5.467959 -2.5808628 3.3318462 5.0559177 -2.981494 -9.581686 2.0127184 6.7572436 4.8359394 -1.6559781 -7.1679997 3.9135337 5.7083917 -3.5282435 -2.30598 -0.5551946 4.4113736 8.354605 -5.373334 -2.0531607 3.3633254 -7.760493 0.50160486 6.3881145 -5.2017817 -13.16224 0.8544254 -0.4989519 -1.1874074 5.0853457 -1.4501656 -2.2245061 -4.0955462 -0.002101466 -2.1930914 -4.2078805 -1.7516253 4.770015 -4.368388 7.0379105 3.3168933 -1.951478 -3.6598961 -0.14846501 -0.46605092 7.817679 -5.154503 6.446259 -4.174813 2.797855 -0.30937254 -5.312899 1.8366573 7.034079 -0.84492564 -2.8205814 -1.6333863 4.949758 -1.0695196 -6.6778426 2.7260017 -1.4522934 1.4763125 6.9665737 -3.119246 -0.17048365 -0.5775473 -8.434334 -1.2954516 2.6563954 -1.5696242 -0.7657329 -1.719023 1.2974141 -9.695783 5.3267617 1.6013358 -0.03327675 -0.5711818 -1.7057115 -2.0159855 3.7562962 2.8624659 -6.062885 8.99429 1.0669099 2.4405954 7.5697103 0.0007515317 -2.8775177 2.382232 -0.13181087 -1.785018 4.74805 -7.377952 -6.254013 0.2259507 -5.819203 1.1710805 6.522813 -4.721947 3.0069208 -5.2905345 2.8662176 6.774401 1.5705192 0.012386858 -2.1414187 0.055751566 -1.7421322 0.8899236 2.0662518 0.4091289 3.7291374 -6.8043203 -2.8065722 1.556541 1.0819416 -1.4875164 4.6308303 0.9190402 -3.9663079 4.3741674 2.969903 5.915947 7.451462 0.938369 -5.906636 0.6366377 3.8390975 -8.217218 4.1934357 -5.0921702 -1.0818465 -1.712464 -2.6552856 1.3548474 -8.967034 0.06693657 -1.5346116 2.6632986 2.4105055 2.7153018 4.323684 -3.7453797 2.236471 13.027824 11.109275 -5.953404 3.2760131 5.402591 -1.1373295 -1.6328729 -9.469346 -8.817263 -8.246497 2.9572737 3.8571239 -5.089524 3.0950382 -3.952167 4.2197766 -1.5362145 1.9758128 0.29664916 7.742317 -5.821466 2.6665905 -4.8019586 3.5139086 1.749071 3.5789921 1.8358722	Tribromosalicylanilide is a salicylanilide derivative with bromo- substituents at C-3 and C-5 of the salicylate moiety and at C-4 of the anilide moiety. It derives from a salicylanilide.
11966205	11.919552 24.651012 2.4964144 -7.543301 3.0008557 -30.29337 -5.9267516 14.652762 9.039595 21.098444 18.729202 -19.219633 -3.717847 18.251865 7.220037 -5.214895 17.207598 -4.930549 -41.0692 20.291525 -26.06499 -25.365702 -27.534243 -15.757593 -25.4896 9.610351 6.819889 31.279987 -6.899552 -19.073452 1.2005856 3.6722195 2.0180256 21.771553 29.88721 5.7764673 2.0869706 21.263464 -5.2265086 2.5570107 -18.974083 3.0577354 5.2829175 -7.2454996 -20.637169 -2.3548489 10.556243 -0.16181612 -3.76348 15.76633 23.4228 -5.424417 17.139212 7.875196 21.190823 1.1367109 2.8330784 6.8992453 -9.528799 -13.365307 11.142874 -18.319334 9.352935 26.062313 -10.426081 -4.214879 8.380146 6.8155684 7.4659467 -1.3516003 -4.9029803 11.610027 -26.781094 9.171384 3.8380573 -3.1820173 -21.436083 17.342327 8.738279 9.668097 -11.23785 -11.179494 -2.4634984 15.957552 4.1604986 -10.310132 18.278687 2.050516 26.728909 -14.359646 -0.05936791 -4.2194104 3.6012223 6.1845183 -9.074642 4.514252 13.510985 -1.6853663 1.6356627 -0.6429816 11.439022 1.0966352 -20.167255 -1.0239034 6.938769 1.8412418 -7.5355167 -6.354394 0.79424894 29.151012 -26.090063 -2.0957778 -4.1793027 -2.6213083 20.86271 -10.042954 -3.6476338 2.0968451 18.680481 19.778456 19.579369 1.7927804 -29.755629 -2.46859 16.937729 -30.539785 37.38688 17.824492 -10.584943 26.92094 15.270947 4.0512967 -27.136116 21.54205 34.08917 1.8236529 13.551229 3.6255207 33.739754 23.641056 -7.5097737 -3.730124 6.6262317 20.519096 27.52891 -24.35005 -13.810054 31.539629 -28.596773 4.9181604 13.6073675 -0.7230962 -29.165718 5.918368 -2.4121008 3.0601294 26.885422 24.654213 29.78088 -15.187214 -21.815212 1.7587242 -29.037827 -12.59238 -4.617274 -13.618754 39.565186 13.466806 -20.917797 -6.321459 4.9372587 14.762239 14.048072 -4.6671343 -1.4076658 -9.4041815 24.260767 19.00251 -4.004608 -0.7207121 -2.0075333 3.1517265 -12.661406 -0.9836481 19.72459 1.8024685 -0.7941512 -7.6638207 5.445911 1.1030152 22.954199 17.49419 8.563667 -11.957823 -2.3616242 11.816514 8.405775 -2.632192 -0.16031581 2.31025 -2.5752864 -7.809542 18.842638 22.433554 8.187316 8.935494 4.961745 -4.130624 13.54223 19.037434 6.4380746 2.2986598 -7.4609933 -1.2755871 1.6658858 16.093437 -3.3572903 4.756021 10.914626 -1.9454265 0.95435274 -15.999618 -11.001165 9.182853 -14.154351 -18.474136 -11.74335 3.3653681 1.7240804 4.1792836 0.35745794 10.045276 -2.8662362 -3.4989336 0.6909227 5.4346905 22.051905 -2.8490958 -3.9095242 -13.671841 -0.66217875 -0.87082 -5.4542875 -2.2424836 7.40205 -2.3043952 -0.98152405 -4.39594 -5.906384 -7.8372617 17.707632 8.928575 2.2582433 4.335384 -1.9804121 16.998032 8.849694 -25.078354 -5.6056547 1.5291693 -9.803507 -7.1037936 -8.4338 -1.3087848 1.8870318 -7.2278843 11.058725 0.3839617 14.243939 -7.0302296 -2.0689259 4.312771 9.122427 1.5262399 31.273087 5.5073752 -4.2550626 -16.541845 -2.5570714 -3.7809343 -4.7270317 -10.111687 -5.587065 0.813252 12.317331 -19.61722 -12.488615 -9.382722 18.670229 -2.2546804 15.083872 -7.434969 27.52367 -5.848637 -2.038971 -29.034311 -1.5819728 5.6104426 8.925235 11.464445	Chenodeoxycholoyl-CoA is a choloyl-CoA formed by thioester linkage between chenodeoxycholic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholoyl-CoA(4-).
21119906	4.2559385 4.5066404 -0.39377728 -1.5767915 -3.5496542 -1.4291116 -2.311431 -1.4387132 1.7299566 5.4325686 3.8181627 -2.6352525 -2.750204 8.398718 1.5913303 1.5649662 10.523472 -2.0883827 -6.326007 3.6192112 -2.1595452 -8.498123 -5.922299 0.7563784 -5.522022 1.1768837 0.37201628 8.401088 1.4059907 -2.9039848 2.204003 0.9936924 -2.3950448 3.7985454 8.304274 -1.9574698 -1.1087458 3.573785 -3.6682625 -1.2832352 -4.548737 2.4907792 8.918506 -1.4793621 -1.1499051 -2.271798 -0.0017369986 -0.24877472 -1.0404255 3.182955 5.4649987 -3.4336417 3.8056624 0.045311913 2.4704852 6.186947 -0.49403465 6.10063 -1.0465722 -0.121006295 4.911799 -3.686292 -2.417484 9.294241 -2.1208642 -1.9540796 2.3725371 2.3253307 1.6927345 -2.9413226 -3.4426088 0.97753054 -5.8476033 -0.8220409 2.8975074 -2.8637292 -1.3740273 7.030636 3.1381109 3.1006746 -3.7894008 -0.5571964 -0.021909863 5.419573 2.2243526 -3.6801486 2.9004354 -4.567461 6.779942 -2.1579852 2.5091517 0.13516599 -2.8205357 1.6903887 -2.211922 2.559747 0.8943513 2.1163182 -2.8633022 -2.4568424 3.7501338 -6.282602 -5.1239376 1.2364734 4.8043666 4.0785766 -4.588869 -4.324921 -2.2776554 5.7928767 -5.2962923 3.4316888 3.2383728 0.1697497 4.5866036 -5.111155 -0.73408973 -1.5431112 5.2729716 4.310897 0.94211185 2.4206672 -2.2280464 -1.1968064 5.587817 -6.9615 5.037906 1.1406277 -2.9688957 4.883119 0.97312135 0.263986 -7.6831617 2.250297 7.5218234 2.0511367 2.6473894 1.2755777 6.1769533 5.34681 -3.3575604 -0.6213615 0.4180948 2.9392874 2.1753733 -3.445476 -4.7441683 4.779556 -4.6496468 -0.404984 -3.1075468 0.2152329 -5.2272058 3.2543547 4.009982 -1.8105665 3.8479137 4.143195 4.0906534 -3.5752733 -3.2921739 1.6827593 -2.4956305 -1.441774 -7.243486 0.1873324 7.314486 1.953368 -4.346833 -3.2099092 -0.13598341 4.1147537 0.7702598 -0.47550595 -1.9294522 -2.631462 -0.8359851 3.8330367 0.14092413 2.2220743 -2.910735 3.0829515 -3.4565701 -0.22962871 2.5903213 -1.2415226 -4.8236594 0.51855356 3.2527204 0.6494287 4.774931 3.6888657 2.177867 -3.555728 2.523869 0.7269677 4.0608816 -0.7211985 2.2629333 3.7439783 2.857517 0.903914 3.006331 5.5426245 1.5865448 1.3179836 2.788291 -0.71289897 2.5616102 3.8925066 1.7601771 0.4471476 -3.5948133 -4.793403 1.3746041 1.8525752 0.52658546 -2.275523 0.2814941 1.2786351 2.9191492 -3.0754743 -1.3752084 0.86460745 -1.2388095 -5.1558375 -2.9568894 1.0401764 0.26726565 4.7863374 -0.8018267 0.027847998 3.6277845 -2.2841449 0.9411306 1.6432301 2.4093478 0.086153924 -1.5825127 -6.9195857 -2.7011476 -0.12525173 -2.8809345 0.74493146 -3.0045922 -1.3099138 -1.1791897 2.936044 -2.1992674 -3.9555972 1.3342432 0.8281218 -2.4373925 2.6064866 1.9743037 5.8936276 3.8396342 -3.3544998 0.42602465 0.59775996 -6.140727 1.1572976 -3.7171488 -2.3100662 -3.6720533 -2.5764885 2.397846 -0.6916506 3.6595862 -1.4323289 -0.8729487 -0.88201165 -3.0144787 4.2204566 2.9439425 -1.4487741 -1.8279741 1.3526249 -0.93297434 -3.4191608 -7.743458 -2.3367252 -0.44194853 0.7615665 -1.3630414 -4.271014 -7.875212 -1.2175039 5.8369813 2.3363888 1.6663055 -2.8815835 9.545946 3.3844213 -2.7202375 -8.418862 2.0995016 -2.9850106 0.11115361 4.8496094	Cedr-8(15)-en-9-ol is a sesquiterpenoid that is cedr-8(15)-ene substituted by a hydroxy group at position 9. It has a role as a plant metabolite. It is a secondary alcohol, a bridged compound and a cedrane sesquiterpenoid.
11893568	3.5856297 3.375107 0.21039537 -5.1496487 -3.0324006 -6.979501 -2.8150582 1.1051852 -2.430801 1.8546205 4.452263 -6.1736774 -1.2636492 -0.24247687 -2.5150478 -1.5158523 -0.0719139 0.18005812 -1.7124419 2.6534505 -6.206339 -1.337743 -5.9257107 -4.8920336 -2.2987318 0.7624643 2.553133 5.786699 -1.7897398 -2.3351736 1.070524 -2.499536 -1.9134004 3.9987767 4.9422946 -0.01589571 0.75014436 0.5642166 -0.011947438 3.3973749 -2.9272947 -2.7901964 1.7060212 1.0482124 -3.882119 0.7494438 1.4309258 -0.8065216 -1.0535623 2.1749969 5.0853753 -0.07010712 0.66491956 1.2318522 0.7372789 0.43389985 2.366458 0.02327741 -3.15315 -0.9618369 1.0645391 -3.5884817 1.5028465 4.44441 -3.0886023 1.9245305 1.8385923 1.6096054 1.2428677 -0.27206114 -0.419137 3.9967492 -4.1804924 -2.3952255 -1.9646766 -2.0475922 -3.488703 2.4186013 1.808495 5.400021 -4.283693 -2.5364566 -1.8163227 4.9871025 3.2386742 -5.5224442 1.1153028 1.543278 5.037935 -0.6584986 -0.5747322 0.08811714 -2.5119631 2.1114047 -3.8781092 4.437362 -1.5905585 0.394722 -3.0053923 0.3157571 1.4226141 -2.7235856 -4.0864224 -1.223554 0.6051269 -0.89662415 -3.6225047 -2.5091531 -2.8165805 4.1078644 -1.9369309 -2.599849 -1.4673009 2.1382527 4.276782 -2.7593498 0.68823516 1.8451008 3.9920602 3.5559015 1.925365 0.32977995 -2.7356262 0.4041093 1.1624942 -5.6309137 7.237988 5.613854 0.8603579 0.5593162 5.5430446 0.23977122 -6.7388897 4.201457 3.3149447 -0.147202 2.10794 1.1932961 6.1979866 0.9359988 -1.432447 -1.6868296 1.6475284 4.461185 3.9680545 -4.7132983 -1.2886035 5.165987 -1.6137918 0.7013621 -1.3451961 0.7151469 -3.7694068 -0.13789257 1.0696534 -1.6353105 2.0087583 2.5515096 2.8934371 -0.91189456 -5.150222 0.560568 -3.801348 -4.466886 -2.0515077 -6.3773613 7.2038264 2.1445508 -3.4106746 0.19596112 -3.2215538 2.6224256 1.7647452 -0.041808963 -0.6381567 -2.06823 2.2726054 5.536185 -4.6623683 -5.9133797 4.3324676 1.8546883 -2.8145776 1.4051918 2.6412575 -0.7219572 -1.723221 1.4361697 1.0556041 5.624938 5.2657146 5.1837287 1.7692897 -3.0462227 -4.054352 0.21826698 1.0460293 0.914171 1.6421087 1.5045244 0.2698208 -0.17655854 0.81938016 4.098655 0.21446407 1.4346678 4.1451707 1.3437526 1.2534289 4.995564 1.4329889 -2.9024212 -2.031683 0.13826154 1.4771979 1.3614523 -1.9939559 -3.6217537 -0.21722916 1.315936 2.8998797 -0.25925753 -1.912146 -0.8963463 -4.5616026 -1.5239197 -2.2249308 0.113889545 -4.6788583 4.606688 -1.2510368 1.2833427 -2.6742954 -0.9020026 5.3186455 1.1694444 2.1371393 0.21882355 0.09916054 -0.074658096 0.36165798 -0.13163546 -2.3253877 -0.7324893 -0.7920333 -2.2936141 -1.2368679 2.484343 -5.1771126 0.72621906 5.6903887 2.5885224 0.88938314 1.7023987 -1.3676165 1.9721397 2.7047544 -4.1840186 2.025762 -0.47848803 -0.5039256 -1.1141139 -0.78141093 0.12315108 0.024835587 1.0990398 0.91413087 0.74801904 5.823014 0.6844246 -0.87248486 -0.93118954 0.5355533 3.3489382 5.605645 -2.7289982 0.58333945 -0.9158404 -4.8605638 -3.139145 -4.5909767 0.0071366653 -3.1189525 -0.056371123 3.3906207 -1.7002008 -1.7402157 -0.47578928 2.7084143 -0.6030801 6.400803 0.5520875 4.333519 -3.7423406 -2.3854578 -6.35889 -1.4055262 -1.2833457 2.092576 2.3418293	Leu-Pro zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Leu-Pro. It is a tautomer of a Leu-Pro.
129626717	-2.452103 7.03876 -2.9400077 -2.0246706 1.5732657 -8.820286 -10.399631 2.1047626 -3.1118407 3.559929 12.04112 -8.168951 -1.1079681 8.322323 2.264409 -0.5559688 2.5348358 -2.7709415 -14.217917 8.406144 -13.636823 -3.6053488 2.532036 -8.87978 -4.4833436 -1.0168825 -0.857214 7.887324 -1.7918258 -4.352696 -5.577987 -1.1402094 6.11471 8.171088 -2.23147 6.35212 5.9584103 4.5062404 -0.4140078 0.5536682 -5.959736 -1.1449258 0.9464213 -3.6563542 -4.259229 -3.3788202 11.178484 -8.140886 -2.6854432 1.9656507 9.384472 3.6330328 8.03427 3.3697422 0.46019754 3.175442 -3.2127285 -6.167048 -8.281753 -1.7233971 3.4542584 1.2959085 -0.5056888 0.1674993 -1.4938213 3.677111 4.708886 2.7003415 2.1249523 3.0772014 0.7169057 2.647235 -0.30649832 1.3315222 -6.283689 -5.350424 -3.4303687 6.49781 13.995448 4.7962465 5.734938 -7.0776134 -1.6116573 -0.5979364 2.1329968 -5.4631443 -1.9256511 2.1798773 10.718716 1.6811613 -5.1574297 -9.656722 -0.8775208 2.4633112 0.19981422 3.2863965 7.697828 -4.0755672 -6.8460927 4.158635 -0.047039688 -1.717531 -4.105962 -1.3998553 -1.1791835 2.6592166 0.55295074 -3.498119 3.4222925 4.3414903 -9.72939 -2.2773466 -1.6041758 -2.8516371 1.9165347 -3.1493738 -2.358772 0.9381363 -0.19065905 6.061849 7.2723875 -6.760419 -8.3173275 -7.974196 6.33651 -6.1574597 9.7868595 7.9327507 -0.02625902 3.4634101 4.6110096 -6.3854423 -11.14975 7.0123367 5.2790556 6.315176 1.0271837 -9.516584 3.0762415 3.5061207 -0.7602709 1.2666667 1.4142796 6.307975 14.364083 -10.743373 -4.578971 8.6505785 -5.636352 1.8348893 7.266968 -7.8984046 -6.4069757 0.6837526 -0.5140035 0.26809847 7.353349 1.9782435 -1.3442371 -3.7854397 -0.6362702 -1.3652648 -6.9997582 1.0796301 2.4231238 -7.2757044 13.215728 3.8513374 -7.631095 -6.2606387 0.45617628 0.28114322 10.857962 -3.4300888 9.466053 -6.426346 10.857894 1.2124563 -4.8742337 1.7425505 9.211561 3.5671244 -5.467991 -3.993688 6.147684 2.6671822 -10.866744 5.2613225 2.4289892 2.3198264 13.673034 3.7602978 0.10176254 -5.3027244 -8.006869 -3.9038045 4.4541764 -2.5419652 -3.6819847 0.2647361 -0.7711081 -9.220657 5.6402698 4.799054 0.18383554 2.354689 -3.0220323 -3.583538 7.698511 6.1772346 -8.030616 8.825177 1.6662562 5.8235416 9.147541 2.055121 -4.7341633 3.9914832 -6.266156 -1.669179 6.0714316 -10.718286 -10.178283 -6.29883 -7.331811 -3.155329 9.66017 -5.219757 4.313022 -4.0251503 4.5432534 17.944386 3.027436 -1.9140114 -1.1626823 3.2640495 -2.860734 4.4012885 1.1117145 1.6527619 3.2193935 -7.0460186 -3.2433224 5.8338313 -1.1734059 -1.9432645 11.186086 2.6150727 -9.825663 2.1772394 0.55815554 11.26469 12.2292595 -2.0508742 -12.868262 -1.2429447 4.639607 -8.264271 3.3943815 -8.470641 0.28379422 -1.0535071 -2.845434 3.307797 -8.522951 -5.0605187 -1.3323505 2.4045498 3.359698 5.7865376 4.753518 -2.758566 5.9366884 12.649721 18.672852 -8.647148 6.385903 4.4136195 1.1444118 -3.084132 -13.126138 -7.8832808 -11.079397 7.380363 8.2921505 -3.4689417 3.2549264 -5.2242517 3.2405682 1.4585946 9.158833 3.8461685 8.486967 -7.0592003 6.693122 -5.4214 -0.6301399 6.630928 4.358961 4.6112576	Fomesafen(1-) is an organic nitrogen anion resulting from the removal of a proton from the N-sulfonylcarboxamide moiety of fomesafen. It is a conjugate base of a fomesafen.
91865191	84.957115 213.25597 -22.964825 3.978285 65.63195 -213.57204 -70.32059 141.29637 126.91292 89.83283 129.83066 -175.33128 -9.166575 225.37048 42.289417 -26.64214 71.405106 -4.763308 -323.64658 170.5318 -113.693054 -103.17543 -197.38277 -70.2345 -137.01524 1.4929652 -36.36101 139.50024 -11.896235 -130.32115 23.011534 49.977108 29.627401 95.42763 187.57593 1.618248 28.083342 112.24731 12.361097 -108.33873 -66.84375 82.13341 -27.035465 -40.975327 -121.504684 -17.002813 51.93571 3.957007 11.378737 48.316055 152.70596 -85.324005 58.309467 83.13374 104.34648 -82.066185 -38.199425 -65.02757 -115.954155 -60.447895 31.366356 -38.17175 61.53659 135.73257 -77.7573 -15.358799 -8.053259 62.57777 39.375134 8.062919 -1.0915914 13.188849 -161.87227 53.80665 -14.74403 37.25154 -174.6831 137.98944 77.794 77.23901 -45.44231 -108.38893 54.776394 84.75087 -65.72793 -18.461433 154.27281 42.57254 127.55326 -141.38461 -38.40812 -36.70132 41.623184 5.7913094 -74.068474 2.268064 111.29033 -61.617588 27.424778 -33.50543 19.219318 11.858996 -163.46254 -3.5768926 89.71307 -6.501536 88.80039 -69.62814 8.25234 182.31418 -128.21875 -24.548878 -42.464058 -38.83116 178.58131 -43.62683 0.92532986 1.0757499 152.77342 89.0181 150.89922 -31.718508 -271.89087 -29.415302 155.61014 -174.74504 274.7017 87.08753 -26.398895 173.4249 79.51702 30.680342 -193.89595 182.83716 281.2173 7.9036713 118.087875 10.006021 145.37567 195.85658 39.848984 -35.34566 45.625305 91.31412 239.36981 -30.091045 -62.612267 242.7111 -180.51387 37.405136 163.07928 26.188406 -265.92206 -31.742111 -49.337563 67.28209 190.80727 159.30875 147.60551 -111.243034 -101.05397 -63.68436 -274.86133 -26.63732 33.93866 -132.68573 329.1037 97.25155 -98.06251 -44.139935 68.827095 -26.802422 149.46094 -77.37983 39.780746 -29.512678 150.50502 30.175163 84.09479 106.911385 -30.802141 21.433271 3.3989658 -53.103462 141.02687 -49.89987 -0.8984926 -69.292175 20.508287 -92.69072 169.34259 4.4574795 -12.865864 -31.508726 -62.22876 89.040855 -30.410398 -77.73735 -43.868797 8.874414 15.722578 -97.914314 94.66458 107.82388 117.54498 59.320038 34.757027 -114.92762 97.55454 109.1746 52.100365 63.54373 -16.87966 131.22354 -16.644827 136.8521 43.8072 109.28742 14.045897 -79.50018 -38.42361 -257.97287 -63.826263 31.991825 -116.81087 -125.93851 -53.144775 -91.03457 74.075066 -86.70769 31.756235 100.56498 2.9718256 14.896978 -55.719967 30.593592 133.04349 -15.706652 -10.858898 -55.944855 51.294693 -126.197296 -60.73103 -17.309225 49.198273 -35.73338 36.980503 -88.443886 -13.312363 -27.073662 75.753716 77.80255 78.4916 -10.739831 15.966062 138.27007 -25.139427 -223.63188 -66.07687 -22.946352 -59.177868 -35.67353 -67.68296 44.7614 -2.2113533 -52.768497 27.266857 25.292723 3.6071172 17.82637 32.097717 78.08388 90.725204 -66.58684 215.31161 24.017887 90.65848 -118.502686 6.465966 18.019156 69.94049 -150.39738 -68.08464 13.424495 48.130634 -148.99774 -10.658322 -95.58849 27.112799 -72.72044 -5.4274755 -72.707825 177.03358 -61.428856 22.697672 -118.47484 -58.546738 32.96775 -3.505705 42.473293	5'-GsCsGsTsAsCsGsAsCsAsTsGsGsAsCsCsTsCsGsGsC-3' is a phosphorothioate oligonucleotide consisting of seven deoxyguanosine, seven deoxycytidine, four deoxyadenosine and three thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence G-C-G-T-A-C-G-A-C-A-T-G-G-A-C-C-T-C-G-G-C. It has a role as an antigen and an antisense oligonucleotide.
56928004	-2.7278612 5.55123 -0.008074608 -0.75156564 -0.14462462 -14.058579 -2.6706295 0.98031217 5.166242 3.0530832 2.1000607 -7.512399 -4.6685596 9.346972 4.7843003 -1.5137819 4.9832273 -2.4848049 -16.305195 7.598966 -3.9867716 -8.804828 -6.0608287 -4.7058115 -3.928215 1.0339508 1.1287849 7.0749784 -0.7918626 -4.437623 1.1121469 -2.8762107 3.8869112 6.297982 8.603839 0.9475002 -1.2588127 4.5698433 -0.27416283 -1.4015653 -6.5950294 3.0412784 0.7272881 -1.2303239 -1.1250838 -1.3939606 3.514372 1.4821973 0.4485518 11.265969 6.2896256 -1.9633932 6.229677 1.1706325 4.925667 0.7935233 -5.5512466 2.1963181 -3.064241 -1.5164702 1.1981213 -4.015125 -1.3960353 3.195877 -3.0329926 -1.0702364 2.3032477 3.2759209 -1.9057667 -1.5484598 1.5726914 1.8052903 -2.7506368 2.671866 0.18367332 -5.699732 -9.732188 10.568912 3.4875135 4.280662 -2.0640934 -5.547949 -1.4562935 1.8529148 1.8997933 -1.6906191 5.572806 -0.11435464 8.812091 -4.8417425 -0.47287014 -3.1436028 -0.3201943 1.0883427 -0.6931618 -1.0943263 4.06944 2.5145142 -3.0490909 -1.4245788 3.1237674 -3.3621104 -10.592749 -0.110856816 7.334293 3.2811527 -0.069843054 -0.5612122 0.8203108 2.4327815 -4.371209 1.519834 1.1686932 -2.5022209 11.424031 -6.754621 -1.322125 1.8944168 6.6667504 7.31452 5.0729303 0.7370041 -8.700773 -2.4180877 6.283208 -12.31729 9.997497 6.674418 -6.5780663 5.4597774 1.4906077 2.0913823 -9.327676 7.108846 15.914044 4.617696 3.4423928 -2.2548747 7.4392633 9.9329815 -5.116652 -0.18311913 2.3636642 3.6943219 15.945384 -5.364996 -5.1048 8.477782 -8.824919 1.077355 9.109552 -0.40358025 -11.299973 2.3703167 -1.6528473 2.9180484 11.463017 4.5766187 8.484359 -5.5322185 -9.289021 0.59849626 -6.588089 -2.365158 5.636131 -3.234075 20.057474 5.4408717 -6.565924 -3.7553096 3.0328023 5.8640914 8.6510315 -2.4106956 -0.7866241 -0.5429715 6.9960847 6.714085 -3.1595242 2.6994996 -3.1724455 0.7848642 -8.707268 -2.4589126 2.414055 -3.2759697 -0.1815241 -1.7658222 0.9853787 0.1540763 5.7846217 1.4971058 1.1873972 4.035605 -3.0625887 3.9883285 2.8104074 -0.742705 0.35117254 1.5179744 2.324408 -5.9036493 2.9113076 7.5981574 3.0282876 -0.016315445 -1.0680939 -2.495698 2.496846 5.184089 2.129594 1.7338974 -2.7774477 -1.6410103 -1.1250079 4.622015 -1.1591768 1.6247811 0.39375025 -5.3823643 0.6813385 -7.1227083 -3.0575206 2.7188423 -5.456808 -6.0583134 -2.1512578 -1.3389931 2.5184515 0.15102726 2.83254 4.863717 4.434381 0.7961651 -2.8177745 -0.32963985 4.131179 0.98083365 -6.411219 -4.7942734 -2.4769652 -6.2776284 -4.7321453 -0.21470949 4.445498 0.19552681 2.0662491 -2.8306184 -3.709586 -0.8905482 4.5218277 6.707264 -2.1618037 3.42265 1.113665 4.043335 1.8608074 -9.6770935 -3.8045626 -1.1668351 -3.8924646 -5.401063 -1.9799144 1.2076329 -3.9426713 -2.2345278 2.9156458 2.4092543 4.7340727 2.182288 2.4454606 -2.4505048 -0.9457042 5.268348 12.306336 5.418932 1.364646 -0.6964445 2.3429618 1.7459093 -4.861464 -4.104266 -2.1087518 3.7332795 7.645305 -6.534521 -2.8818142 -1.9013969 9.608357 3.3889055 1.4373059 -2.4615934 13.285717 -2.026648 3.1789596 -9.695 1.4322299 -3.4542682 4.896848 4.288202	TRIBOA beta-D-glucoside is a beta-D-glucoside having (R)-2,4,7-trihydroxy-2H-1,4-benzoxazin-3(4H)-one as the anomeric substituent. It is a beta-D-glucoside, a cyclic hydroxamic acid and a benzoxazine. It derives from a TRIBOA.
9962735	-0.8470504 3.9929757 -6.6101384 -20.44169 -10.966523 -6.2806573 -9.527461 8.227985 -7.8224335 15.726906 19.023376 -15.900478 15.493896 16.465923 12.437671 -14.729792 14.23431 0.9569768 -32.549828 -11.740652 2.5016487 -13.815013 -6.312187 -23.059305 -8.09469 -3.6789753 6.8014956 41.40357 -12.330963 -13.784286 -2.04153 -1.7924751 8.744454 7.3055196 20.85954 13.593891 -2.066152 11.221949 2.256957 -1.1607381 14.670241 -8.050353 -2.1189573 -21.48593 -14.608514 4.732517 3.3372283 0.040099323 1.2050782 14.933933 16.53439 -9.521971 20.800884 23.07594 11.281118 -4.045548 -10.230041 -8.336056 -4.301559 -16.27613 9.135533 -16.310339 -0.85559475 26.515787 -8.969379 4.86514 7.20963 -5.8264575 17.254406 2.786808 13.261953 6.135043 -24.524406 4.729686 -8.761463 -0.7535454 -17.08383 11.629266 14.599357 -6.1233463 -14.884069 -2.05762 -7.3476224 10.160401 5.699643 -0.21045002 -0.32854944 -8.414003 20.400099 -6.2325106 -5.2338796 6.8936872 22.973532 2.247612 2.283061 1.685586 13.133729 2.3435886 7.2174582 -3.5785584 7.684135 -8.612041 -20.225033 -11.586994 -9.445126 13.413568 -1.7802804 -7.0458603 14.16595 7.484948 -9.10019 6.1464915 -27.790363 -4.4930224 -5.8308606 -11.206286 -9.506717 6.7691283 13.06509 29.280949 22.602404 4.459778 19.961931 8.164498 7.457091 -37.416973 21.706432 19.030607 -8.5235815 20.253183 15.134428 -5.010038 -24.906244 13.302703 24.633114 -2.990309 -3.9625077 7.700003 42.56756 23.873224 -19.922169 -0.9732019 -6.427881 17.418127 15.800126 -54.923912 -7.4799 5.5514426 -33.085754 5.033662 -10.523777 -2.2882028 -41.534233 17.519562 6.759531 -2.813154 16.165869 26.615261 35.883747 -17.927341 -36.118637 10.376924 -4.5985065 -22.645998 12.358243 -4.0017443 7.0512066 28.62797 -16.09588 4.36578 9.583242 23.376125 -0.92519176 9.002374 -12.736518 -7.812683 27.03239 21.415432 -16.307491 -13.227483 3.3103664 0.3108167 -20.082071 -4.614887 21.836119 3.709673 -15.3888645 4.549242 1.982822 8.168237 1.5954103 28.472214 10.247763 -8.973224 1.2217128 3.4598982 15.754947 -1.5596305 6.586058 9.66154 -0.29821765 -0.7304545 12.549435 12.219553 -4.7135453 -7.852996 5.4958997 -9.369994 8.51257 1.3202255 -17.316309 11.782199 1.7596419 -22.558754 11.937479 -6.489657 7.0587835 -0.016286612 18.10373 -5.9547215 1.4836409 18.113834 -18.459238 11.39846 -32.77863 12.969738 -3.129447 4.34739 -0.1817946 3.8055224 6.342994 8.93126 -10.677971 -15.574917 8.024638 4.6351075 6.939485 -13.252914 -9.715011 -19.026838 -4.095072 7.111748 -0.84743536 -9.578642 -4.5763345 9.051422 2.2969697 -0.16071172 -8.5752535 20.72473 5.136771 -0.37828636 3.9764903 2.7517703 2.460048 -9.63026 13.529357 -16.798939 -6.075126 -8.783582 -4.348903 -27.704433 -12.875575 3.5141397 -1.9255512 17.99397 8.686423 8.969625 10.447247 -3.066808 -8.906315 -8.5046 11.0008 14.241739 3.1792464 14.399165 2.2169993 7.326955 12.694996 -2.3890014 -31.256983 20.347328 -19.91924 -1.1041529 18.747227 -5.547618 -0.2923056 -3.0447755 26.823204 17.580564 19.905075 10.113157 16.423964 4.88548 -0.7292969 -15.7777195 6.3975434 9.659525 6.832161 6.4127483	Ubiquinol-10 is a ubiquinol in which the polyprenyl substituent is decaprenyl. It has a role as a metabolite and a biomarker. It is a polyprenylhydroquinone and an ubiquinol.
86289405	1.358742 5.407216 1.7933275 -2.9766467 -6.2702475 -5.6557217 -0.66500497 -0.13137455 1.3977561 5.613672 4.120011 -2.0325603 -0.3377127 2.2143428 0.70503837 -0.34067094 5.8402586 -2.6892345 -10.58482 6.837356 -3.3721895 -6.630822 -7.032052 -3.3621879 -5.0999103 0.28002408 1.5325451 5.7719407 -0.7643068 -4.276181 -0.52480185 -4.27018 -0.35583353 4.9501014 8.74328 -0.7118996 -2.1543407 7.3287315 0.72217 0.9227747 -5.4618044 1.2921517 2.4873724 0.2425364 -1.601812 -1.1616299 -0.0023066252 0.66266835 -6.6010976 5.9466524 6.9645467 -2.6359625 4.6210313 3.24016 5.130642 3.2195418 -2.366498 6.21394 -1.9591974 -0.42670158 4.2923317 -3.8807843 -0.3363585 9.021825 -2.1861556 0.31740308 3.4529712 -0.068419546 3.4658103 -4.4120955 0.6488278 2.9191816 -6.898627 0.68453056 -0.4065595 -1.6101465 -7.046388 5.7728596 1.5130017 4.2534766 -5.973703 -4.765636 -2.2349012 4.1147246 2.1683517 -2.9944568 2.2825227 2.1377914 5.8469567 0.1289942 0.15489659 1.2435315 -1.1765761 2.724358 -1.7778317 1.3286264 4.895383 -2.668036 -1.5947065 -1.6502872 6.746992 -0.8936672 -6.321056 -2.144447 1.2683158 1.2376834 0.18826893 -1.3270093 0.69395345 5.1106915 -3.4792588 2.2036774 -0.54637897 -0.15424849 5.9918966 -2.6073706 -3.4855697 -0.040076762 5.313216 3.3095415 2.9018307 0.2572414 -5.4429464 -3.0954232 3.8436794 -8.743381 4.403184 6.40076 -3.1751292 3.3534188 -0.26165703 -0.83512133 -9.028502 5.990141 8.320146 -1.1891091 1.9956944 -2.142008 10.489444 4.25089 -3.4776921 0.3695423 2.2145834 3.4367301 10.075823 -7.400212 -4.3825145 9.1199665 -4.839879 1.4598882 -0.39014983 3.5247588 -5.828855 1.4640613 3.8351593 3.7770717 7.096423 8.193797 7.865768 -1.7442063 -7.5383058 -0.37199688 -4.031787 -0.07826852 0.898078 -2.9639757 11.776988 3.2814357 -5.553898 1.2362771 2.2596517 3.5331078 2.8536596 -3.2757413 -0.90149736 0.7234525 10.684907 5.52699 -1.1795803 -1.7115766 -2.077561 -0.3280988 -4.0839553 1.6954656 3.414048 0.40772077 -3.6830206 -1.6330343 3.4862971 0.6973582 7.88541 6.356123 1.3876798 0.6362189 -0.81178397 4.667451 6.9911485 1.0315871 4.411783 0.015000723 -2.3469994 0.10017956 5.0867615 6.967219 2.7428768 -2.687871 1.5308564 -2.815632 1.7338212 4.687218 0.07601016 2.0504625 -2.7300594 -2.8271976 2.4242961 1.4244632 -2.6675625 -1.000224 5.869944 0.8653546 1.2732435 0.7761954 -1.3461589 6.686408 -9.258175 -1.5585581 -2.869597 1.4705566 -0.60480595 3.1397474 1.0615755 2.848174 2.3286362 -1.4876957 1.5786996 -0.35942048 4.1696515 0.91064125 -7.1386824 -5.789028 2.8401065 -2.5997896 -0.699754 -2.1598582 2.6926332 -1.4247105 0.43995354 -1.9643029 -3.8042662 0.91002584 2.1984222 2.9021292 -0.095335566 3.2309806 4.1486745 3.2323363 2.217651 -8.5406065 -1.3530711 0.10184711 -3.216361 -2.7276585 0.4315796 -3.149136 -0.4429472 -2.6808352 3.4599206 1.7569737 5.6097817 -1.9129611 -2.5840003 1.8747072 0.24809286 3.6034546 7.094255 3.814137 1.7948426 1.1941342 1.8781177 0.46214738 -3.540123 -2.685997 -4.2462444 0.43747595 5.7045302 -4.5276203 -4.3099885 -1.3625145 4.49499 2.4067624 5.886487 -4.667373 10.975108 -0.9535273 1.7858869 -7.28801 -1.3651068 -1.3980042 5.520144 4.082885	(allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onate is the carbohydrate acid derivative anion formed from (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onic acid by proton loss from the carboxy group. It is a conjugate base of an (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onic acid.
70788970	-7.11636 21.497246 8.4387865 -9.255471 -12.13314 -45.80269 3.0727842 -3.8769445 18.396467 9.9296 7.87925 -12.422023 -17.670855 7.517175 5.794061 2.5555308 14.413346 -16.331562 -51.755196 29.294088 -15.604852 -45.156643 -27.261814 -14.41081 -14.919036 7.9597807 13.870411 19.518715 3.044093 -19.08924 9.794705 -16.573364 1.5766406 24.149105 33.58295 8.910988 -13.693779 23.731434 -0.49230307 3.8602319 -25.484852 15.08196 6.1489983 -1.5394492 -10.503813 -0.14475614 -2.1157658 18.73149 -14.403945 42.329796 23.122105 -5.0164356 20.383244 10.071135 26.204872 6.848885 -1.3380626 33.701065 -6.390167 -7.9972973 18.454706 -20.148932 8.817304 26.58079 -19.010693 -3.3882072 21.566542 8.39604 1.1128708 -15.387179 1.6906091 12.655619 -29.811867 3.1248262 -0.05598943 -10.600814 -32.34784 23.950136 5.163988 10.698945 -26.869625 -20.778267 -11.077596 10.965654 17.96449 -14.554764 18.44157 8.151617 26.56364 -0.9148 0.41351965 -3.6078663 -1.7109206 14.914476 -5.258851 9.019107 19.564308 3.0537221 -10.561728 -11.213569 25.837162 -5.415615 -33.159023 -11.502104 17.987034 3.164991 -15.159151 8.178479 0.6855738 19.55577 -17.882942 3.7679698 1.1243478 -2.9182217 34.957108 -21.631245 -12.469494 17.737082 23.772596 17.847788 12.71611 9.325761 -26.610218 -9.317145 21.634851 -36.76016 32.707096 30.972013 -26.286276 18.930107 0.4936399 19.882296 -42.961353 36.477108 50.596676 0.9256402 4.913826 -5.662415 52.416615 27.839804 -15.768514 -3.5118701 4.9249816 16.270111 47.083492 -32.87937 -17.860386 36.38349 -20.618242 2.0605776 6.198188 15.192879 -30.414642 11.2823925 12.358793 10.115871 45.568935 26.539038 43.11194 -12.929695 -41.71905 -4.9699025 -23.441807 -3.343059 5.8759212 -9.129425 60.787354 15.026138 -29.999834 2.787532 15.50188 23.816925 22.677065 -6.933393 -11.43588 2.4188502 47.338673 41.36347 -14.10541 -8.547673 -19.027887 -3.3800914 -27.88916 12.721177 7.0091844 0.55735075 1.5284461 -8.553915 14.8040695 2.1010938 22.459534 16.851063 11.772973 5.0246587 5.495929 17.788393 18.065556 6.3936825 9.469455 1.8455924 -0.4120105 4.3490286 14.724207 28.680176 13.710031 -3.8445714 5.767893 -4.390394 3.7270577 16.110947 13.964747 -3.8688662 -14.6952 -3.5391483 -1.6103109 16.927036 -12.300864 -4.6756625 17.991154 -7.315261 1.1218392 5.0475516 -8.8953 28.706814 -23.641407 -16.211643 -18.99312 20.046171 -0.9034401 18.731907 4.224979 8.664452 0.45386463 -0.60392857 3.9418485 -2.5061078 17.358782 2.973891 -36.175823 -23.789751 -1.1287037 1.0490292 -4.359897 -5.6926036 21.225708 -2.152963 -1.9774373 -11.095089 -12.734385 -1.9739989 16.96466 9.066682 -12.880868 15.487371 9.8141775 12.055256 6.627723 -25.909348 -9.8629675 8.828392 -14.707094 -18.348068 6.6101947 0.05008383 4.059597 -7.284053 17.731277 10.588571 27.123106 -13.8556385 5.2387524 4.921017 -5.618841 5.9471173 35.511833 32.14204 -7.400572 -14.039841 10.431248 13.121608 -5.567744 2.554077 7.3742027 4.2111263 24.238037 -18.78308 -16.0855 -1.9040785 26.53864 4.448538 22.446766 -26.127302 47.742443 -11.781389 0.7785458 -46.47688 -8.74096 -11.419091 24.127935 15.612941	Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a linear amino pentasaccharide consisting of a chain of three alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->3) and (1->4). It has a role as an epitope.
15448	1.013686 1.7236109 0.47310397 -3.3927696 0.49846417 -1.7532 -1.5192351 2.2606113 -3.1965702 1.4519124 2.7850325 -5.396723 0.350711 -0.5633571 -1.0724456 -1.5744491 -1.331367 1.1974351 -4.813317 -0.38190734 -3.375345 -2.4711835 0.19744413 -6.021153 -1.3385997 2.9337544 0.11113575 4.1643195 -2.7392502 -2.8930979 1.0688068 -2.4420834 -1.3625534 3.1359992 3.619603 3.2055101 -2.8004448 5.874858 -1.8503898 3.3762064 -1.1277542 -4.3679094 -0.52346206 -1.5273328 -4.5438175 -0.26916313 -0.8418193 1.412591 0.62311494 3.8033028 3.210335 1.6628239 2.456541 2.5364637 1.6902852 -2.90022 2.0155935 -0.6549456 0.35564148 -1.9929986 -1.3574569 -6.1349893 1.651882 6.849499 3.0556717 0.28974682 0.3393942 -0.7895095 0.64652723 -0.7093477 -0.3699264 -0.48436114 -2.9046881 2.427739 -1.1967634 0.23353489 -0.2506734 3.2258458 0.77629113 0.9947102 -3.342977 -0.064783484 0.32379937 3.7380705 1.1722034 -1.3588381 2.2308621 0.96441334 6.675513 -2.6641877 0.70831376 2.393208 2.106822 -1.0252033 0.60641146 0.9366665 0.18088552 0.53159314 2.3090749 3.6143043 2.6113558 1.7517813 -2.4161928 -0.492517 -3.3568203 2.5483763 0.06881893 1.7993996 0.6324471 4.0371017 -2.5722744 1.274682 -3.998055 -1.0179546 0.37840438 -0.65498066 -0.8740141 2.4518867 2.9103043 4.3209715 4.7875743 2.4092638 -3.2372196 0.14830014 0.91711146 -6.0656276 3.4081047 5.121924 -0.10741952 2.1793642 6.0532904 -3.0220842 -2.7320187 1.8442811 2.8719797 -1.4501617 1.5496621 1.8792452 6.55041 -0.5199057 -3.7156718 0.5434594 -0.8294387 2.35215 4.76203 -7.130011 -2.2788467 4.2497325 -3.3789322 1.0276635 0.63083035 -0.61498713 -4.2818446 2.5622869 -1.9860393 0.87173265 2.5074506 4.871144 5.988159 -0.50847036 -3.9694602 1.1071196 -2.3895085 -4.0629 3.265901 0.73936224 2.8569202 3.9749756 -1.7068931 3.0515964 1.395027 5.385272 -1.0077344 0.5951829 -1.8686327 -0.5640121 6.1468124 3.104939 -6.0581164 -7.036434 0.4133917 0.6893647 -2.4190898 0.8800425 3.7781248 2.1994903 -1.1899407 0.77316153 2.7330794 4.697164 0.7314399 6.273385 -1.6855314 -0.65140474 0.40498427 0.33939195 0.5745847 3.1894124 2.3710103 0.9330471 -2.2068167 0.02886355 1.5055993 1.9533172 0.7197345 -3.3103113 0.35225597 -0.275563 0.26463592 0.43231922 -1.433419 -0.8233259 1.8888721 -3.787877 -0.29457337 0.041136272 -3.027467 -0.38512012 3.4750688 -1.9846768 -1.9355034 2.2139077 -1.8811761 2.3484478 -8.605324 0.94792444 -2.475581 0.23747405 -3.2386782 3.4757981 0.38831973 1.1950477 -2.360487 -2.4812021 1.4116657 -0.40587428 4.675435 0.1796485 -1.8370818 0.033977702 -1.2850124 -0.6156997 2.4325397 -0.803257 2.4332113 1.736466 0.70579135 -1.3259772 -2.3417947 2.639412 2.7560797 -0.34870327 -0.5654262 1.716602 0.5642163 -1.733346 2.872399 -2.6021636 -2.9420004 -1.1218663 1.0499856 -2.05512 -1.0287824 -1.8655137 2.8931923 1.0646067 1.1707276 -3.3163931 3.8753822 -1.207772 -1.3393109 -3.0019383 -0.3277967 0.7965528 1.4091419 4.265644 -1.2365388 -1.2015648 3.4573717 -2.2452552 -3.0981653 -0.389311 -1.284248 0.05968553 4.6305265 1.8305222 0.015664801 -0.20165117 3.082239 2.6560032 3.9330883 1.7169149 3.6369634 -1.6360463 0.6950381 -5.0974917 1.7107071 0.12140542 1.3459585 2.5708783	Undecan-2-ol is a fatty alcohol that is undecane carrying a single hydroxy substituent at position 2. It has a role as a plant metabolite. It derives from a hydride of an undecane.
70678971	-2.1724727 13.990095 -3.5060008 -22.998793 -8.907761 -25.431198 -3.7235036 12.976159 1.4850729 25.027016 18.970638 -15.677039 8.853813 10.20599 13.542619 -19.416079 17.186789 -6.4498587 -50.495686 -3.3912177 -5.6600046 -30.190624 -22.81849 -27.427135 -17.551802 -1.6237468 11.135934 47.40821 -12.296756 -24.041794 -1.4559375 -2.9323287 8.86987 14.741516 38.641243 14.083358 -4.453702 23.191795 3.220345 0.055922844 5.6592827 -1.3713751 -2.665041 -19.951616 -26.843317 7.5893416 0.29874504 10.77037 -4.16318 29.799997 28.202005 -12.993793 31.494667 26.267937 31.0402 -10.102721 -11.012993 3.11926 -8.218393 -21.096436 18.68033 -22.035986 7.9223757 33.931786 -18.571262 12.399065 13.773941 -6.7721086 23.437012 -5.398877 14.0274105 15.39122 -46.506256 10.34048 -9.590562 -2.8161511 -36.664085 15.635465 12.165875 -8.495879 -29.341436 -6.847609 -13.872741 14.568895 10.470538 -4.6308284 12.567483 -3.3651078 27.28247 -9.190915 -6.805029 11.081071 25.547516 10.654936 -6.4320083 -2.7907414 26.223282 0.15014127 12.892494 -7.2722816 20.7696 -0.9291451 -31.853542 -12.80988 -6.657872 12.902865 -6.358414 -6.624066 16.586325 22.87982 -20.40285 10.015968 -28.883509 -3.6640728 6.275375 -18.210913 -14.205102 15.188921 23.311647 37.070225 30.624914 7.594174 9.702269 7.8286095 13.975867 -56.170666 42.29831 32.500927 -15.330438 33.14923 17.237577 1.3505068 -40.42048 34.638454 42.848656 -4.562227 2.466633 5.5969567 65.61797 37.024693 -22.763088 -1.6647542 -3.239594 24.487865 36.157955 -69.08399 -12.341496 28.7232 -48.908054 6.309904 -6.9173636 3.1836057 -50.24599 22.120724 11.095336 -1.9473948 33.46235 42.33105 60.94807 -21.562603 -55.215065 10.4284525 -20.765825 -23.543068 13.754753 -6.7748365 29.253248 35.29078 -32.80006 6.646344 20.102106 38.400707 5.5767455 9.692253 -19.069109 -11.8874235 47.904278 37.37159 -17.095629 -19.111904 -8.254002 2.264134 -27.754265 -0.51581466 23.980211 6.221256 -11.528271 -4.0076237 5.0498962 5.7544975 9.499509 38.83164 16.137724 -6.5637646 3.902716 9.981821 21.517548 2.3245115 6.3129706 14.251571 -7.4383707 -2.4279544 19.017368 28.026377 1.5462924 -5.708236 7.156788 -8.614917 8.515801 9.798602 -14.128628 6.3867254 -3.746964 -25.377024 6.816227 2.4122233 3.9191937 -2.3487394 27.853743 -7.098547 -3.4579296 26.120193 -22.037327 20.774235 -37.228592 7.7207627 -19.113396 12.597883 0.1273641 14.243017 1.4322376 9.669809 -12.952917 -16.652298 7.352254 6.0696325 18.813614 -16.84029 -25.506592 -27.185923 -3.7850242 12.668271 1.2470596 -15.969057 2.7804842 9.637103 1.2475915 -7.025712 -11.856815 19.486847 13.188721 1.1132712 -1.3974048 9.10884 7.636494 -0.28097692 14.736125 -29.224173 -12.098751 -3.6727552 -9.228277 -32.795143 -11.136246 -3.5417044 5.6651554 14.49152 16.41004 15.474837 23.356487 -12.030593 -11.65951 -6.2782693 16.246738 7.289846 14.896818 30.432983 -6.813845 -6.3100214 18.161486 7.5543513 -27.639275 23.142176 -13.590626 -3.365657 24.865162 -13.741505 -6.678194 -7.735283 37.153313 20.35654 30.05092 -0.7554268 28.992046 2.1060627 2.0644565 -31.945229 -0.04987015 10.462421 15.899858 10.62876	N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate is a polyprenyl glycosyl phosphate consisting of N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosamine linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of a N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-).
91860967	-9.438119 33.90853 19.796083 -1.1330831 4.3770847 -89.07453 9.51237 -1.7480421 54.96385 17.829659 -3.6097047 -22.96248 -43.47491 32.281845 23.797739 -13.472002 23.324007 -37.009556 -107.55864 51.00255 -25.023193 -64.14891 -49.120884 -22.317574 -42.50247 11.122107 9.937325 26.44021 7.2920704 -25.061396 9.554943 -6.7624288 14.109279 38.621204 77.03263 -1.7256379 -22.112457 45.40071 10.130925 -0.6907571 -51.09978 16.436768 -9.475357 5.788886 -12.808448 1.3725259 -4.407084 30.90901 -4.3951025 93.07313 31.120039 -13.7882 43.736324 5.032119 67.55886 1.4043112 -17.742619 41.4347 -17.220661 -9.146378 17.995232 -33.282448 2.0348334 24.976418 -25.540451 -2.5205767 17.478771 18.2107 -4.273777 -35.369194 2.9391184 20.918076 -40.79551 21.49956 2.2377849 -28.477377 -73.64223 52.03599 -6.643917 10.331914 -38.123226 -31.897196 -22.400225 11.520947 23.212141 -7.8735957 41.48781 12.745786 33.874786 -16.913568 -4.2751284 -2.8746972 -1.935889 12.220046 -6.3817644 -24.445393 37.919765 13.963345 0.6929371 -16.033203 41.797417 -2.6071985 -60.696598 -1.7531514 40.99732 20.239956 -1.926183 7.2089114 8.568431 19.78702 -30.773294 28.845201 20.302683 -10.310124 65.4546 -41.75047 -21.053787 20.962908 46.919685 35.011505 43.55186 15.003238 -53.547165 -16.021313 27.122972 -88.49805 69.6032 34.480602 -55.199345 35.081276 -1.132193 16.563627 -51.05438 70.65811 95.53677 21.95711 25.355368 -14.781063 64.50319 60.093536 -38.081764 0.7689994 18.054436 17.884441 98.87592 -31.473562 -35.220642 71.14487 -55.913044 11.462418 42.26726 18.75978 -41.34227 15.778018 -1.9240456 29.483315 80.88035 45.089245 86.35286 -18.591808 -80.050674 4.8136234 -37.401394 -1.9750923 26.853693 -11.223059 126.13726 32.29495 -45.429176 -0.5383109 35.313747 48.514908 36.49378 -13.2891865 -13.856037 4.7409263 55.67782 52.782043 -12.6784725 -6.6495466 -48.77976 11.261304 -43.694294 -0.033374853 5.930824 -17.043436 16.348007 -38.2972 14.359947 -6.0182457 28.48391 23.728844 9.726342 30.951847 3.5844789 34.347622 6.405552 4.031559 8.801345 10.344188 5.0523424 -6.2226467 24.678312 59.143826 25.319674 -5.2648797 -13.410635 2.416016 -3.1826468 37.27715 9.555347 -11.9192095 -36.14689 -18.923056 -24.383448 36.928898 -9.543355 1.6395963 22.29778 -29.486475 -11.384691 -7.106187 -0.657425 41.8816 -17.239258 -44.289505 -44.010033 12.032619 22.828766 19.940596 1.6421824 11.315157 14.592032 7.8379703 -11.3479805 5.7711506 51.68387 -3.1892118 -61.480373 -27.322508 -15.86728 -8.796651 -2.4936562 -9.349632 38.6225 11.796894 6.108486 -32.995052 -10.507434 -8.813625 13.927565 14.601141 -29.07668 24.457489 31.352911 39.333424 -1.20853 -66.94114 -30.910929 16.754467 -33.33901 -28.396254 13.07834 -4.630541 9.862866 -20.407118 32.406906 22.95585 42.118057 -8.174867 4.3627834 4.4984193 4.3888583 2.56116 69.17579 64.87207 -5.584089 -31.200085 32.68935 28.333601 5.700779 -15.660114 7.723867 -0.121464804 44.18937 -39.62586 -26.710398 -19.824266 53.892914 15.448689 18.890593 -24.663006 77.35052 -5.2103 21.86547 -63.050022 -10.755228 -17.646133 36.56862 17.076614	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-a-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc is a polysaccharide consisting of alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which the hydroxy group at position 6 of the beta-D-Manp group is substituted by an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-]-alpha-D-Manp group.
146014735	4.4424944 5.5163655 0.075646594 -1.687393 -2.2346587 -4.7837543 -5.8946476 -1.7631932 -2.3236728 2.0631428 6.8462114 -4.752916 1.8971857 11.082091 2.9508688 1.5181307 9.385836 1.2469387 -7.0997896 7.9197984 -3.616672 -3.2735274 -4.0535073 -5.369315 -2.3860073 -1.0011669 -1.1121889 9.302536 -1.5360713 -2.7744737 0.30483377 -2.7224855 1.3046535 6.2640543 5.7685833 -0.38106763 -0.545049 6.2960286 -0.63398576 -2.4735072 -3.2325659 1.9489262 4.755251 -4.311815 2.2099466 -3.3557935 3.871473 -2.0831606 0.71691215 4.3099008 6.2733293 -5.0042458 2.8683145 3.3084774 -0.47970197 1.9481018 -3.9473348 -0.9733707 -5.0931215 0.26861623 -0.9551147 -1.0821959 -4.2664332 10.062661 -0.7610119 -1.7564406 -1.5979084 0.79393625 0.95173347 -0.3480314 -1.808275 1.809697 -2.3209145 -2.1556242 2.20186 -3.729014 -5.869374 11.519166 7.0163665 7.983497 -0.20031029 -3.4989176 -0.59262127 6.503529 -0.13559273 -5.250799 0.78909385 -4.9745855 10.907335 -3.957545 2.3928313 -1.1491344 -2.072425 1.3289089 -1.9349134 6.185816 -2.2415094 0.07594153 -4.0576677 -2.2229972 0.66226953 -8.050495 -8.669633 -2.2552266 5.93381 3.9184556 -0.6540849 -8.161359 -2.794287 6.379016 -3.3587344 -2.4594777 -0.79788876 0.33890074 10.833744 -5.5226207 1.8111863 0.080475084 5.6519365 5.695971 3.0656052 1.519708 -7.193538 -1.421026 11.342549 -11.7754755 8.662747 4.3656473 0.9306142 6.473819 4.8240013 -0.5351457 -12.49562 4.2563715 10.603604 4.479678 2.5277247 -0.6700725 5.4750247 8.159851 -4.5954895 -0.56940144 0.45974082 3.6765263 6.550801 -2.9197187 -3.6309283 4.473694 -4.201183 3.6412587 0.9923448 1.6733409 -13.373216 0.46560264 -0.23261222 -0.8233656 5.8420873 2.1235847 4.17563 -6.438693 -5.8059063 0.3138417 -5.3692846 -4.026637 -0.095088825 -4.372081 10.064326 5.914315 -5.8132944 -1.5208486 -1.9048225 3.3168786 3.7134595 -0.7598505 0.56897485 -0.85081154 2.1502404 4.990735 -2.4560921 2.4510543 2.6983244 1.6506 -5.700603 -0.82431763 6.1747785 -4.774804 -6.7900434 2.6170857 0.5850144 2.637801 8.008185 2.9961507 1.1785002 -2.9621546 -3.5159912 0.9456434 7.1809144 -2.2075057 0.5057955 1.3139038 5.141643 -3.7940233 4.4594955 3.8319786 3.5709925 2.9443007 1.7074198 -0.08739542 2.5696976 6.17435 -1.136839 3.210589 0.078443125 -3.1339054 6.926821 1.6980115 -0.03836733 -1.8893589 -1.9124761 0.036521435 4.885994 -8.009183 -3.5318127 -2.2633233 -7.798749 -4.144332 1.1281838 -3.3290563 1.6392612 -0.6634421 3.859186 3.1893122 3.9190063 -1.4770579 0.2580763 2.4107394 0.48124945 2.5477083 -1.8815948 -2.7515895 1.9223944 -6.051331 -3.9470553 0.8778374 -4.4213676 -4.431802 2.6600525 2.907576 -3.5245855 0.020426795 3.5845213 3.537451 2.8751445 0.13739486 -0.00391756 2.187051 2.893454 -7.2108207 0.5511902 -4.4376936 -3.2800417 -1.1285192 -7.732594 0.30164024 -9.115169 -2.0437496 -1.890611 -2.0528452 5.6017027 2.5933883 1.3344599 -3.8447318 -0.8783818 9.726731 8.6849785 -4.742231 1.7314256 2.4579945 -2.1868603 -5.443904 -10.535966 -7.2089343 -7.4523263 5.092708 3.5293672 -6.4117455 0.056713 -1.4733735 6.922176 -0.22007513 2.4641838 -0.69666845 12.735856 -2.7085168 1.0238779 -6.482113 1.4646946 -4.7228613 1.5977433 5.5993357	10-hydroxycoronaridine(1+) is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of 10-hydroxycoronaridine. The major species at pH 7.3. It is a conjugate acid of a 10-hydroxycoronaridine.
442700	-1.7191911 2.142113 0.3136516 -3.447332 2.040319 -6.100036 -5.0793276 2.8854344 -4.0951223 2.0624914 3.789754 -5.234526 1.8524594 6.84785 5.0223565 -1.3185096 2.6106834 1.2090167 -5.9968953 2.5909562 -3.7968202 -3.0646873 0.37423646 -6.419183 1.545296 0.52602446 -0.31082934 5.1434627 -2.8961587 -2.0965965 -2.1523287 -1.5144737 1.6544721 1.3653579 -1.4081019 3.1083453 1.9916723 1.719611 -0.30062371 -0.5312721 -3.0027828 0.10062356 2.6291804 -4.190234 -1.2936325 -2.023243 6.142382 -2.6323657 0.3291811 4.431577 4.444995 1.0131345 1.2622718 2.2225857 -3.005756 0.36979857 -3.8882594 -3.9315102 -2.6471138 0.04438486 -2.7842383 -1.5797681 -0.71075517 1.6476701 1.443815 0.22535622 -1.621559 -0.67178833 -0.9511043 2.4309134 1.3727502 1.9720212 -1.2342489 1.3338809 -2.0451477 -2.9108067 -2.9451032 6.184297 3.9091437 4.9519606 2.2020478 -2.2174559 0.9470508 -0.5715938 -1.0198972 -0.54951435 1.8346001 -2.5547152 6.427852 -1.6293633 -0.16073386 -4.417707 -0.39716533 -0.7545147 1.1780779 -0.08981506 -0.45479006 0.9248631 -6.1925755 0.2793125 -0.5984391 -3.0720363 -4.4222627 -2.3476136 3.186487 1.5300359 0.7977426 -3.9338806 2.09164 -0.31275144 -2.1710746 -3.491876 -3.6234386 -1.2400603 4.727243 -4.0815334 3.9763713 -0.7906525 0.8160479 5.2409134 2.1960018 -0.13179727 -4.552325 -1.6445725 7.143715 -6.0149198 1.9285342 5.550659 0.44320476 -0.4187812 3.9550524 0.35876927 -5.2669544 -1.0166317 6.212521 3.5543313 -2.2085588 -3.276597 2.7969172 3.452582 -3.478726 0.21195735 -0.4630391 2.8468015 8.356349 -6.5206122 -0.81360555 -0.31219664 -5.652912 2.8430235 8.439791 -4.5542555 -9.972601 1.0933019 -3.0270228 2.1494207 3.2043138 0.5088139 0.8865591 -6.444886 -1.7058173 -0.1387529 -1.3363062 -3.1815767 5.4531255 -1.420482 7.7215147 1.9938724 -0.73178184 -3.1066864 -0.57821167 0.1259333 5.2920203 -0.69216925 2.5322492 -3.3585248 4.1460037 -0.42305902 -6.107652 0.0067870915 6.5942984 -0.4538297 -6.3882437 -1.9944339 4.6978664 0.1759677 -4.872663 2.3131711 -1.6241121 1.9943027 6.053875 -1.0785046 -0.7424959 -1.6300107 -4.983465 -0.9946606 2.35012 0.4249297 -0.2924155 -1.7058825 0.27195543 -7.3664865 1.6137314 1.354655 -1.6203899 -1.3194389 -0.12004888 -1.5785202 4.1619396 2.2836306 -0.6013816 5.6858954 1.4113754 -0.52015716 3.2032783 -0.1838615 -3.068277 2.2742171 -0.10199265 -3.4153392 1.497741 -6.926371 -5.142438 -1.9473155 -6.2776594 0.4647805 4.932167 -1.9911157 -1.1804918 -4.1006966 1.7553502 7.0378304 2.1866918 -1.9646883 -2.5982778 0.38723302 -1.521865 0.8831866 2.226865 -0.7216159 0.35609847 -3.3954194 -2.482412 0.30098256 0.7197664 -2.344629 2.0716324 -0.72696126 -2.9301305 1.8712105 1.5081058 5.9051766 1.7949191 -0.20125791 -3.3553383 -0.9360069 3.0932224 -3.7842696 -0.2974753 -5.583993 -0.23449525 -2.985548 -5.2191033 2.9572651 -5.9896417 -0.9882788 -0.82139134 0.34232765 0.85813344 4.371581 0.7584242 -1.7174686 0.31853753 7.4944854 7.7868657 -2.7422936 2.1993594 4.512116 0.33527833 -0.6527833 -5.046379 -6.6209044 -4.4202704 4.5338855 5.179975 -2.3823369 4.662425 -0.5799563 5.1631894 0.22087967 1.6382926 1.3095758 4.2180576 -1.1563776 1.4734995 -3.3195777 2.0814614 -2.2624907 0.7326278 3.2966108	Dihydropinosylvin is a member of the class of resorcinols carrying an additional 2-phenylethyl substituent at position 5. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a member of resorcinols and a diphenylethane.
7098648	0.59144455 3.0064476 3.65917 -7.904416 -1.0151398 -8.890457 0.07038373 4.7931805 -3.3443673 3.1984746 5.1088376 -5.019282 0.7490068 -5.7794995 -2.8998227 -5.8496094 -2.3358908 0.110334784 -4.2264442 3.261231 -9.49993 -7.081391 -6.310608 -8.916893 -1.8620088 5.652597 6.174981 2.8387718 -2.7957232 -7.367588 -2.8313584 -7.3717027 0.3506037 6.3884106 3.2470522 3.4082854 -0.026855156 6.814177 0.45329726 11.14493 -3.8718326 -4.8156104 -0.8610852 0.2863708 -7.764407 1.9688605 -0.38034832 2.5852208 -4.89031 4.7115254 7.278549 1.9512125 2.9747937 5.291435 5.592584 -1.1622897 4.5702477 0.098319575 -1.1723025 -0.55856967 1.0888381 -2.1674502 4.715941 2.5710611 -3.7817807 2.7983894 3.6934571 0.06246931 2.383911 -0.36130714 1.522398 5.2427444 -6.782403 -0.82380027 -5.1811957 -1.0306915 -4.5304494 -2.6373634 -0.5259658 4.3707004 -5.9721527 -6.764521 -3.3739774 3.6702833 4.3718996 -3.112799 0.25671905 6.853218 0.9666568 2.6366618 -0.96926355 3.8972006 -1.5878189 4.568662 -3.097185 1.2128432 1.8095255 -1.6444038 -2.866707 1.1888827 3.0987618 2.846563 -3.9175048 -3.7222714 -2.8747346 -2.5687456 -1.1227864 -1.7030964 0.16925198 6.18794 -4.155539 -3.0166233 -5.7809157 2.2056444 2.7493496 -1.6373864 2.76531 1.7184083 2.4456801 4.515683 6.1732044 -2.1248622 -4.70818 -1.7573135 1.4048396 -6.3340116 7.631865 8.054744 0.7621134 2.8389175 8.546971 -0.7484624 -5.4904923 4.976963 4.4651504 -0.979165 -0.6007255 -2.3198366 12.695674 -0.72985893 -1.2283897 -1.8631655 3.7254586 8.60018 8.054364 -8.792712 0.1248967 5.466895 -4.4190454 1.6773869 0.88810515 1.7242628 -5.406538 0.3362513 -0.13766326 -0.66494626 7.989603 3.71537 6.6850834 -1.6631904 -9.698745 1.2789112 -2.8041587 -6.47214 3.3979275 -8.416754 6.5739875 3.199622 -6.726587 2.9922214 -1.0196671 3.935773 0.9027067 -0.13272959 0.4856823 -3.081427 10.151876 7.1895943 -5.975152 -11.24737 7.9221926 -0.8970796 -3.4672356 4.24057 4.8814516 1.0710713 -3.6076136 1.8125764 2.7704186 5.7669463 7.8174434 9.377641 -0.24589734 -2.6904054 -6.880254 1.8049792 2.9577484 4.125428 1.904004 -1.5296688 -7.132915 -2.3150716 3.8954847 6.6664224 -2.218975 -3.3971655 4.1562963 3.4889083 3.0252588 5.0441566 -0.38377246 -0.18241568 0.21031237 -1.9797513 4.2524576 1.5085579 -8.209618 -2.389185 3.7319915 1.2135668 1.6519185 5.9624376 -4.6320953 3.4462082 -9.879071 -0.5630702 -1.9256619 3.0344908 -6.128441 4.006607 -1.8499334 2.0993123 -8.07002 -4.171153 4.621176 0.9520013 6.218039 -1.0828552 -0.3716936 2.27605 6.296632 0.97406447 -1.733646 -2.7776759 3.3627312 -4.331145 -1.0183002 0.74046695 -5.2732015 3.5123692 8.474705 3.527276 0.0043699443 4.267386 -3.3998256 0.19557193 7.223856 -6.2675333 2.571042 -2.394308 2.1921585 -6.421885 0.7675288 -1.4619176 2.0595903 2.087359 3.829994 2.9955518 8.513754 -4.3225 -3.4497745 2.1366143 7.151496 5.68753 6.539187 -1.063534 0.48259687 -0.4650945 -4.6212015 -2.070346 -4.046434 0.9765915 -3.4504733 -1.4252703 7.5535464 -0.3251591 0.25683242 0.6352235 4.2458873 -1.8753059 13.213889 -0.09716455 4.4514656 -2.8319912 -1.9407312 -7.086675 0.15118603 0.88412297 8.029279 3.4001067	L-gamma-glutamyl-L-cysteinyl-beta-alaninate(1-) is the conjugate base of L-gamma-glutamyl-L-cysteinyl-beta-alanine having an anionic carboxy terminus and a zwitterionic gamma-glutamyl residue; major species at pH 7.3. It is a conjugate base of a L-gamma-glutamyl-L-cysteinyl-beta-alanine.
72551438	-3.6177783 4.4963703 0.39206377 -3.0014164 0.7157588 -17.317947 -3.2858796 2.8461769 7.152594 1.8088685 8.128984 -12.125176 -4.627743 16.647242 11.265444 0.018331721 9.770523 -4.087432 -23.837631 10.228763 -6.202855 -14.435729 -3.5961168 -8.029384 -0.7225312 0.21483645 0.2945455 10.510426 -2.3357022 -3.627066 0.20077625 -1.0932316 6.7554975 7.6188216 8.64248 3.978141 -2.146642 6.13669 3.2158215 -2.9994965 -5.9246197 1.8264232 -3.2227283 -7.9738894 3.2094862 -0.65960366 8.423006 -1.3947148 3.7346811 18.512436 8.352752 -1.0295423 6.388375 5.0635185 4.045748 4.1476393 -9.805439 0.005543839 -3.9305594 -2.955556 -2.480909 -6.9537406 -1.611893 2.9568725 -2.8908653 -2.5278254 3.1398134 4.811211 -3.2401135 2.7611299 5.73315 -1.0111418 -3.9912546 2.8235056 -3.1396074 -9.074417 -13.714358 17.563107 8.67515 8.529521 -1.8848407 -8.549838 -2.6878846 0.74880654 3.8191977 -1.2017417 2.7574575 -1.5834637 14.154225 -6.555976 -1.6288906 -8.198455 -1.4276725 0.21618246 2.610586 -1.046647 5.6698575 2.3862088 -5.6551375 -0.37288332 4.7367935 -9.642622 -14.459685 -1.9644221 10.390953 3.5607598 -0.93904054 -2.2593267 3.9797602 -2.348698 -8.697788 1.9294935 0.33962083 -0.66196597 14.282331 -9.264845 -2.3150449 -1.6702979 7.9157786 12.521073 10.016804 2.188407 -11.689819 -5.265792 10.706347 -14.321274 11.048523 8.675889 -12.772262 5.1769853 1.5996231 3.2368462 -13.128095 5.25525 21.7469 9.181444 0.6054169 -6.2844768 11.054514 14.699412 -8.031016 -3.0638885 -0.7969499 8.265867 20.40906 -9.752412 -5.123158 6.3821373 -11.7326975 1.1070915 13.632779 -1.4770362 -20.337387 4.518844 -5.9267187 7.160148 15.004609 5.624003 6.688854 -10.581289 -10.065007 1.7091472 -4.408662 -4.88785 13.512602 -4.6720057 24.253315 7.4397736 -4.732855 -5.386168 2.8781576 7.7221785 10.82455 -5.009197 -0.042400476 0.701881 9.3138685 5.4492025 -4.863344 4.781569 -1.2930923 -2.415756 -15.115492 -4.2933536 4.7701106 -5.202048 -3.834827 0.58098125 0.44891033 1.692264 8.608472 1.8030673 2.0499792 4.687697 -8.52837 3.088511 4.909279 -2.3196762 -2.223269 -2.735325 2.659579 -9.375386 5.50177 8.257182 -0.32019538 -2.254033 -3.5167134 -2.1673698 4.056285 5.0574665 -1.6655239 5.7035775 -4.2192154 -2.2646635 2.0007885 3.8392272 -1.9838405 5.5632477 0.3818998 -7.6667666 0.3304626 -9.13435 -5.1425595 2.1600535 -7.3004327 -6.95247 4.652584 -2.5133963 4.638363 -5.3940673 5.220568 9.920874 4.4670978 -0.7673584 -7.0417943 -0.75871825 2.504244 1.1255457 -5.951927 -6.228736 -0.71824914 -8.289958 -6.6932535 -0.49136624 7.6284204 -0.24290854 3.804006 -3.6870883 -2.8431904 1.1783385 2.3969324 8.299447 0.40795517 3.6121216 -0.6560938 2.445785 2.7084486 -13.849979 -0.61798924 -4.986659 -3.2098272 -9.189106 -4.011992 5.3403134 -7.9859924 -1.4335396 3.5457094 2.2147987 4.769582 5.361126 6.0046024 -2.6258721 -0.9577137 13.637484 16.063581 5.6703224 5.247338 2.3911157 5.814473 0.4994917 -9.141762 -8.583465 -4.979042 5.604693 11.243297 -10.511436 0.6598264 -1.752626 13.788749 4.9025574 1.7041909 -1.6501796 14.717347 -1.9102689 4.323084 -10.860386 2.9283988 -5.163867 6.5288057 4.7832184	Myricetin 3-O-beta-L-galactopyranoside is a glycosyloxyflavone that is myricetin with a beta-L-galactosyl residue attached at position 3. It has a role as a metabolite. It is a beta-L-galactoside, a monosaccharide derivative, a pentahydroxyflavone and a glycosyloxyflavone. It derives from a beta-L-galactose and a myricetin.
65999	-0.71291995 12.347502 -4.6918726 -7.3488946 2.7469518 -8.897129 -15.775531 8.750975 -7.1705904 5.195928 11.014896 -15.94832 0.9447704 19.095083 5.878438 -6.843089 5.560728 3.1729224 -16.151623 7.0225277 -8.492692 -1.9567833 -1.943405 -11.950381 -0.7986986 -0.9636584 -1.8069689 11.081284 -5.507573 -10.164628 -1.0683107 0.22207673 4.356252 7.478484 0.74044895 8.950837 4.6551237 3.4201598 0.07684197 -0.2651345 -3.023392 4.9235206 3.9237437 -7.5424414 -6.3670225 -1.3714858 14.942892 -5.743936 1.2316613 4.410952 11.912892 -0.06787865 3.6923733 7.650332 -5.2622695 -3.509231 -4.2858605 -11.601318 -9.36068 -1.6347406 -2.227527 -2.9875827 -0.97307605 4.593961 -2.3142164 2.9834208 -3.399101 1.8533213 -2.4654741 5.8093014 1.8475683 1.0259933 -5.6546655 -0.71724474 -3.9232707 -0.78236353 -7.020314 11.9619055 12.421462 12.0696 3.698775 -6.679942 4.7951617 3.4187717 -5.241326 -0.09006949 2.847958 -2.1271472 13.460781 -8.122031 -3.5315206 -10.787104 1.2225161 -1.3316387 2.2610729 4.5470448 -0.45388377 -0.4957908 -9.101755 3.8122003 -6.082936 -7.5812407 -10.207098 -2.372981 5.834802 1.8562559 2.5841482 -5.83871 0.6306068 6.095448 -4.055227 -5.970948 -9.775872 -8.096973 13.320999 -7.561576 8.0142975 4.8514175 4.515185 11.782804 5.3507314 -2.466175 -11.225828 -1.4565098 14.096602 -9.701906 12.051806 10.880374 1.0309936 2.9744475 10.577295 1.9962866 -16.045656 3.6308553 14.71306 6.2757826 -2.8627298 -7.40558 6.252552 11.652246 -4.6995125 -1.843534 -2.075386 7.4997406 17.8132 -11.540782 -5.6940727 5.7749424 -12.235142 3.9225724 17.227255 -8.774621 -23.65499 3.1828463 -5.432845 -1.8514731 6.247471 3.9113226 3.2366784 -14.51194 -2.126477 -1.9317155 -11.868241 -5.9784107 11.018587 -8.638606 17.979683 7.4140806 -4.007347 -3.1014853 0.2430594 -3.0378306 14.0428705 -2.4351919 5.913522 -5.398725 9.096617 1.1509237 -8.334187 0.36810037 13.940705 -2.2562463 -7.445507 -3.3004153 9.294858 -0.4440422 -11.1160345 7.7848697 -3.4464242 0.14443262 14.385971 -4.0285 -2.9189246 -5.03964 -9.25088 -4.6733847 -0.6780201 -2.0747342 -0.40906057 -1.6480466 4.519494 -14.578789 -0.79388684 3.5171685 -0.40002468 4.5739517 1.6053747 -6.1939106 14.5221615 4.6778708 -2.9153478 14.899137 6.5679874 8.445539 9.297544 3.9776626 -3.24307 6.8107076 -1.9534345 -7.202414 3.6235595 -19.339806 -13.967925 -5.4627852 -16.170683 2.475813 12.472273 -8.477764 2.6433702 -8.317611 2.2023673 15.713137 2.349167 -6.36646 -4.843332 -0.09387177 -1.8420002 1.4733018 4.1834 0.5425951 1.38894 -14.062825 -8.6222725 0.6648066 -0.57975966 -5.882051 8.868919 1.9332867 -8.216074 5.2681713 5.4551425 10.043631 10.679099 -2.2711122 -7.8371754 -0.7261692 7.147757 -6.9780183 0.54425764 -15.791061 -0.38783562 -5.153547 -14.357945 8.263666 -12.364077 0.23750655 -4.070828 -0.2252361 1.0315822 8.900993 4.9750338 -2.6110132 2.7625241 15.017761 19.616566 -7.692107 6.8128448 7.353377 -1.2686591 -2.017568 -10.406021 -12.268178 -6.5096245 12.111943 6.140012 -3.0057561 7.8952303 -2.5644388 6.854544 -1.3889179 2.838252 2.651026 13.026614 -8.29872 3.779552 -8.093248 2.2763617 3.73324 -0.7033864 7.164165	Telmisartan is a member of the class of benzimidazoles used widely in the treatment of hypertension. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a xenobiotic and an environmental contaminant. It is a member of biphenyls, a member of benzimidazoles and a carboxybiphenyl.
11172137	3.3253548 3.9233627 0.8866274 -4.2817035 -0.4401425 -3.3392925 -2.9590287 2.9168732 -5.869026 4.2008324 6.2556453 -5.0504622 3.316833 -0.039884657 0.38644856 -3.6043549 2.3845055 3.5920694 -7.669145 1.3874242 -1.7806785 -2.8693025 0.06935507 -7.5679903 -2.8273997 3.2208202 2.0294433 6.8964677 -3.9191403 -4.6949472 -0.44715327 -2.6745605 -1.3544524 3.8927498 7.0230536 5.1960545 -1.5816491 6.692747 0.34092098 4.427825 -0.36417347 -4.5782 -0.19435221 -0.6690804 -5.351825 2.3680847 -0.7226058 0.9880873 -1.1740364 1.8323538 4.686501 3.5615218 3.3760233 4.415947 0.8622253 -3.7412572 -0.7437473 -0.40967166 1.4272962 -3.0069706 0.015880615 -5.984494 -0.49961272 7.8983846 2.524658 1.0619278 0.6953041 -0.49619085 3.0225384 -4.3166275 2.7851763 -1.488535 -3.648171 1.6689845 -1.08626 0.51390946 -2.118112 4.735473 1.7262324 1.869691 -3.1509004 -0.26736522 0.74549 6.8037457 1.2636106 -0.84897935 -1.331574 0.21766087 7.0327363 -4.0628786 2.0834002 3.6244507 4.723949 -0.6201781 -0.7083058 -0.04450625 -0.20885451 -0.45642346 1.391415 3.0836372 3.020651 1.1694231 -3.7896874 -0.89289427 -4.963557 4.1168785 -0.37078 0.8998329 2.4096982 4.6751637 -2.6722467 2.0099666 -6.6155405 -3.142266 -0.8279854 -0.0941962 -2.7967267 4.6580315 3.7857578 6.4997644 7.6647177 0.6910205 0.29663232 0.069582894 4.0867305 -10.394145 5.1463046 7.0148716 -1.1653582 4.7064977 6.72967 -4.125264 -3.26516 2.48511 4.7111855 -2.5038385 2.3542528 0.9968335 9.010856 1.8163897 -2.8290443 0.85377854 1.076193 3.1276386 6.429388 -10.192872 -3.8937516 6.227271 -4.533068 -0.3954175 -0.3119707 -1.1852435 -5.600301 2.088011 -0.91382974 0.53149015 1.4779587 5.9988513 9.419609 -0.89111066 -7.669249 3.5856912 -1.606743 -3.7846127 5.3531275 0.056718618 3.368313 7.3731074 -2.8683846 3.7098763 1.0626432 6.137611 -0.24833173 2.2669556 -1.7051762 1.5325152 8.757127 2.7304933 -5.544477 -5.066701 1.7866554 0.721116 -4.3139095 0.14261693 4.477055 2.7804587 -3.4197628 -0.58049846 2.0339978 4.6021404 2.2383265 7.8872137 0.24786921 -1.5948443 1.5312866 3.153309 3.9838643 3.0665674 4.379461 1.4031101 -1.8289974 0.74150234 1.2032647 1.0586892 0.41481075 -4.1394076 1.4303297 -2.172341 1.797092 -0.5707491 -2.0071123 1.5189525 4.7723646 -5.919191 3.5209234 -2.6514728 -2.215785 -3.8356571 5.117314 -2.3052306 -2.3903072 6.2566676 -4.2768674 3.196871 -10.570139 2.7057028 -4.1735845 0.023870885 -3.4339771 3.7466774 1.883849 1.4692496 -1.382166 -2.8231747 0.85175866 -0.4260964 5.214011 -1.7708112 -4.025338 -3.1397479 -2.0897803 -1.5209324 1.1717615 -1.5491699 0.36035267 2.7205853 0.050275564 -0.37382397 -3.4641206 5.443738 5.0562477 0.18202169 -0.94138944 1.0276605 1.473309 -3.2022932 5.8763337 -2.592989 -5.373144 -4.1606665 2.134159 -4.5519094 -2.260291 -2.9406998 1.4887768 1.3761443 4.1244416 -3.4699497 5.3409996 -1.5631639 -3.5209367 -2.1008167 1.399147 2.2889745 -0.9021217 6.9072075 -1.8844336 0.23891169 4.00476 -3.4790294 -5.3385 2.6549308 -2.217089 -0.117154315 4.7247634 3.4833517 1.4272144 -1.0112606 4.6901016 4.6655416 5.3726416 1.0845484 2.8608646 -0.24742272 1.7739359 -2.558465 2.1049702 0.9519822 2.978912 2.996113	(3E,5Z)-tetradecadienoic acid is a long-chain polyunsaturated fatty acid that is tetradecanoic acid containing two double bonds at positions 3 and 5 (the 3E,5Z-geoisomer). It is a long-chain fatty acid, a polyunsaturated fatty acid, a straight-chain fatty acid and a fatty acid 14:2. It is a conjugate acid of a (3E,5Z)-tetradecadienoate.
91509	0.7188226 6.693775 0.64520156 -2.2831898 0.6095214 -10.872349 -4.392168 1.9695264 2.7433832 3.0707693 4.5614667 -4.8153267 -2.511994 5.536938 2.7658756 0.35267735 1.3277777 -2.2966373 -11.381668 6.0084286 -5.3462167 -7.3814254 -3.9274137 -5.3181663 -4.8740644 -0.09463521 -0.5855205 5.592325 -0.32609868 -2.695434 0.41295308 -1.1861813 3.1646135 3.491208 5.6537285 2.2353842 -0.9717019 4.9094057 -0.21554053 0.4241063 -6.4668536 1.2188082 0.6082057 -0.06533085 -0.34375829 -0.63970876 4.886142 -0.6306436 -3.0909328 6.6259646 6.8166084 -2.0433495 4.252713 1.9114114 3.7969987 -0.31172183 -1.490511 1.5518768 -4.48255 0.6295057 1.658474 -2.4115949 -1.0181575 1.5580345 -1.0622672 0.65014577 2.404184 2.131277 -0.63782895 -2.4163284 0.05196288 0.42138082 -1.5461378 3.3205628 -0.17869902 -4.727108 -7.024737 6.9265804 5.1735764 1.3087314 -2.2183242 -6.743035 -1.7079095 -0.08712147 1.4448444 -3.6390982 1.9556035 0.13814636 5.505435 -1.3956265 -0.42619064 -3.6523113 -0.6942876 1.3660196 -1.5423454 -0.5561705 4.003642 -1.5553883 -2.8655941 -1.5546551 1.2089431 -1.0779669 -6.004233 -1.850661 4.5923 1.8839438 -0.8238367 -3.6988971 2.6162345 2.0352442 -5.870167 -0.49785715 0.5189274 -0.64113176 8.1215 -5.0323095 -2.7738101 1.7019536 4.575706 4.1013575 4.5349026 0.38976154 -6.6871367 -5.6339407 6.4100714 -8.63698 6.402416 6.2069 -5.5216994 2.1598759 -1.4063219 -0.52531636 -7.033907 4.5969615 7.4751344 4.334444 2.5856884 -5.914073 5.541437 5.664633 -0.4041194 0.085260645 0.83238226 3.364752 11.33495 -3.847458 -2.254481 8.015614 -4.9790897 1.1048918 6.732121 -1.3377271 -6.2481046 -0.46720642 0.02781567 2.828926 7.801841 2.7239993 5.358511 -3.5113451 -7.133025 -0.14429781 -4.8436356 -0.61408406 3.3418334 -2.0312557 13.23188 5.0656347 -6.264114 -4.048684 4.1919484 3.763255 5.5740952 -3.6865516 2.4153745 -1.005158 7.9675865 3.8869622 -4.3772044 1.6964344 -1.1581421 0.3984871 -7.975527 -1.2317605 1.4079434 0.14574403 -1.4822736 -1.9560374 -0.32741618 -1.1584388 5.8919916 1.9052625 0.5617104 0.36371312 -5.3252983 1.8138096 2.7232678 0.24453583 -0.31017324 -0.24621333 -1.3237529 -4.476859 3.78494 5.9640656 2.8863382 -0.046170074 -0.33554932 -0.9190183 2.7323627 5.1481876 -1.0299118 1.9605153 -3.0510395 0.9503528 0.3329993 2.4574876 -0.42111063 -0.029827394 0.13164485 -4.08458 1.5734454 -5.0492735 -4.1180077 0.6280906 -2.592468 -3.5723069 3.7642589 -1.4961966 2.6509557 -2.8844054 1.1405532 5.3075767 2.560391 0.9525283 -1.4480164 0.25204328 0.19841295 1.7176962 -2.3863838 -1.5926536 -0.16779654 -4.2234898 -2.7277846 1.0011116 3.5547562 -0.6308262 3.6535237 -1.1206336 -3.6436803 1.1156379 0.56025577 5.119562 1.3217003 0.20520654 -2.0801113 1.4945934 2.7975588 -8.133203 -1.4212295 -2.4865873 -2.5572455 -2.8155484 -0.2178836 1.9998368 -3.0277057 -2.8939755 0.50119776 2.1589382 3.7722921 2.9015844 2.18574 0.30923277 2.051017 4.909735 11.375651 2.0938585 3.9874609 -0.7915237 2.6575592 1.8041456 -3.7862608 -5.7458944 -2.3212214 3.2265038 4.552946 -4.974851 -0.77068543 -3.1875732 5.283866 1.1213759 3.440486 -0.34034872 9.46127 -2.6122046 4.374947 -5.8207283 -0.07496399 -2.592043 3.429334 3.1291087	4-nitrophenyl beta-D-xyloside is a xyloside that is beta-D-xylopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a xyloside and a C-nitro compound. It derives from a 4-nitrophenol.
11412103	-1.5853249 20.612448 8.630171 -0.46312934 4.1749363 -45.22445 4.8243504 1.6746131 24.50142 9.440279 -0.9832513 -14.279173 -20.83575 17.139053 9.814922 -5.5300736 11.032915 -14.009876 -54.836548 26.171644 -15.460628 -31.152155 -23.785488 -14.331441 -23.18357 10.206742 3.3129628 15.169726 1.7047738 -11.984522 3.0635517 -2.2321424 7.180815 21.108473 40.71437 -0.7625856 -11.038538 25.997234 1.8228778 1.0832968 -26.113176 3.996359 -6.754404 1.1069727 -11.37367 1.1802886 -2.502466 14.343665 -3.109986 43.445057 17.067822 -5.4736004 20.786564 2.6437628 33.43086 -1.4081967 -8.845145 18.030504 -9.609358 -6.7391634 7.901106 -18.608412 3.5171049 17.260807 -10.807941 -1.1185066 6.1294665 8.956398 -1.6090107 -16.575743 1.6285601 11.330094 -21.874266 11.987042 1.7610521 -11.707936 -34.20936 26.544561 -3.019393 5.6060367 -18.20459 -16.56304 -10.227283 6.823231 9.208091 -3.2808344 21.734987 7.435188 18.83442 -9.608358 -1.7121156 -0.9232118 0.21791539 4.087016 -3.9410543 -11.3271055 19.474241 4.287036 3.975781 -4.2501845 23.118383 3.221329 -29.169773 -0.6397972 17.261372 8.756797 2.8069925 4.923292 6.0392737 12.638341 -15.997964 14.086892 6.673725 -4.0588264 32.045967 -19.695786 -8.594094 9.217653 23.511381 18.5464 24.344461 6.9083014 -31.8928 -6.1997185 10.968053 -44.961605 35.569233 18.603823 -25.844137 19.226997 4.1905994 4.5137463 -23.794334 32.856625 49.020855 8.667701 15.768891 -6.3477283 32.90673 27.405968 -18.867449 1.7230396 9.175375 8.98974 49.81851 -16.692823 -18.619146 38.269196 -29.724358 7.5620594 23.636211 9.338345 -21.248972 6.8813167 -4.598845 17.051138 41.864178 24.434889 43.183865 -9.958763 -37.51813 2.6608841 -20.875364 -1.5435331 14.54093 -6.2097645 61.61642 16.355518 -21.077583 0.3763815 18.951128 25.266342 16.897331 -7.5596886 -6.1314774 1.9771663 29.55894 23.71007 -7.5095253 -5.2621613 -22.85049 4.427555 -20.660686 -1.630875 7.1643476 -6.9493647 10.391853 -19.542645 8.238726 -2.0841985 15.234072 16.223207 4.0993967 12.7500925 -0.59715724 18.05862 3.2883725 3.6860664 3.2933428 4.0444694 -1.4095287 -4.1422653 15.470185 28.280033 13.879445 -3.4967184 -7.270096 1.9064379 -0.36877245 19.615274 3.9091892 -4.7093673 -16.446308 -9.582501 -10.745825 17.188837 -6.4587517 3.06811 14.431365 -15.286668 -7.193234 -5.541952 -0.4333846 20.877432 -13.306972 -23.522203 -24.157894 3.663896 10.149951 9.429185 1.2119378 6.782356 3.9502757 4.4672127 -6.1921554 2.2319157 29.506802 -1.5413933 -27.654074 -11.274952 -7.1184173 -6.23996 -1.2597774 -4.1439776 20.11649 5.3559155 1.1452177 -17.09463 -4.1320715 -2.882048 7.9344254 6.3844748 -12.335174 14.57501 15.453799 20.154654 -0.78174615 -37.130962 -15.262489 8.439558 -16.756723 -13.32138 5.904929 -3.743614 9.35479 -9.949875 17.703983 8.090538 19.524725 -4.5466537 -0.92058426 3.464588 3.8292756 -2.8682384 33.295856 34.060467 -3.7580416 -19.37949 15.136203 11.51242 6.1178637 -11.579053 -0.9039274 -3.0775716 22.552807 -19.597626 -10.89652 -10.813708 24.435446 6.8947334 9.063326 -13.829654 36.780975 -2.9796104 10.02469 -30.517416 -4.884864 -7.3038054 19.077745 9.673966	[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a tetrasaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol.
70697801	-19.658966 23.92415 -31.521925 10.575191 -11.398108 -18.284681 -11.897761 -7.297342 -10.681744 7.379671 -6.565498 -40.115734 -0.48987794 20.077398 -10.322106 -2.1353362 -0.6058494 5.1355133 -38.110577 7.1449304 -27.387228 -15.712609 -10.12489 -27.290007 -18.75578 15.375874 -0.7550572 29.497559 -17.942997 -19.643736 -4.581607 -14.679756 3.6624322 28.51872 28.392546 12.164977 -20.652742 -9.734765 -18.572304 6.1201143 11.100003 0.90840423 -13.657447 -10.989148 -30.210308 -24.67765 8.9032755 17.381508 9.724949 19.225775 16.989645 -3.7324004 11.564047 19.090162 -0.68232054 -5.264217 4.4725623 -6.0330024 -8.07074 -8.526184 -8.531911 -7.378546 7.813283 29.635729 -12.639859 -0.69495946 27.410883 31.63486 -2.6515431 -3.770614 -1.6776168 28.782717 -32.050953 -22.76938 6.9060073 -19.82539 -29.214298 37.013344 26.884277 34.261677 7.561641 -14.801688 5.020108 36.692017 1.1858345 -6.0173936 15.480081 -3.0577898 44.359116 -23.942951 -6.0959253 -17.260416 0.96299094 6.7713137 -19.92748 29.295677 1.6148512 7.3565335 -12.265856 -0.0730636 -5.212315 -18.170473 -33.44562 -4.00173 38.58708 -2.045662 2.6027598 -6.8305573 -5.610035 35.447594 -17.484837 -29.569551 -40.171482 -9.162432 27.160797 -8.320235 16.451607 2.5949671 17.023926 31.491562 8.528749 -3.7251055 -34.700653 -6.8581023 29.920746 -38.216938 53.032246 20.33005 4.684122 29.981531 41.012268 -25.66806 -27.945717 18.36242 42.09457 1.1530261 12.482176 6.6578665 29.03907 23.358477 -12.723431 -16.173199 -9.158437 29.838684 39.911495 -13.876875 -8.799664 19.661282 -24.795977 -7.7904854 4.2879834 -10.535701 -69.906044 11.355759 3.186097 -19.834576 34.015274 12.731366 18.075111 -35.325573 -12.122413 11.776146 -39.783524 -16.013645 14.130515 -10.726846 39.58828 28.07914 -13.181356 -24.358614 -16.832466 26.031422 19.538284 -8.379197 -6.7197657 -26.565031 18.643738 37.850647 -19.224485 -2.5381649 2.8452852 0.21274284 -16.89941 -22.728754 27.363356 -17.21851 -9.400995 23.995827 27.512495 3.58868 28.40061 26.813957 10.249124 -14.895554 -11.653718 7.707735 14.631621 10.191029 4.1212573 -0.13112083 -3.2298717 -28.589798 16.058277 30.191574 1.4639407 6.9203997 9.445613 -23.968988 7.9108524 1.6906862 18.138147 9.526147 12.549553 -2.2387707 23.380116 15.874404 3.765924 3.281248 -8.834772 -6.9004397 13.44482 -47.578243 -15.157103 -4.0787544 -49.747272 -13.426261 5.9246297 -15.043678 -14.734753 -1.3717676 4.9911604 22.13252 6.6894035 -8.703711 9.278486 -8.1249075 16.854073 -1.1941013 14.229239 -9.0068445 0.47581646 -14.588034 -0.6876573 3.426793 -1.6911335 -17.80146 4.5476727 -7.430754 -1.4856075 3.6734319 37.974262 13.105719 -13.858677 16.473106 -15.556672 14.928857 22.419952 -22.008574 -6.585718 -6.1690416 -4.7417645 -18.358421 -42.42883 6.257193 -18.610542 8.384307 6.1374426 7.3433027 16.863342 13.116668 0.3618691 -22.395353 -12.161455 20.914766 22.4086 -15.490912 18.853014 12.993818 -3.1065524 -29.499544 -44.83621 -15.8768425 -19.104866 24.592506 34.216236 -17.639124 -13.283429 7.5783043 35.888783 0.71831036 4.6737657 -13.613763 40.401577 -19.67149 -2.2836978 -27.603022 13.223614 -7.489781 -9.319106 11.190618	Tolybyssidin B is a homodetic cyclic peptide isolated from the culture medium of the cyanobacterium Tolypothrix byssoidea. It has a role as an antifungal agent and a bacterial metabolite.
136041705	2.3927917 15.857375 3.2636602 -0.028787076 4.078596 -23.916613 -1.102454 8.409557 14.752045 5.361153 5.875322 -12.113837 -8.505002 15.254643 4.9616737 -5.0438704 4.4630237 -4.464527 -29.85407 12.337238 -12.260791 -15.718698 -16.284267 -6.2835546 -13.619471 2.4300802 -1.4647552 9.165776 -0.13880244 -9.685833 1.3540171 -0.081864625 4.4364223 10.097783 20.858742 1.7228544 -0.67029935 10.750815 2.2294111 -3.731618 -11.292984 3.6192904 -3.6995034 -4.1775556 -8.594612 1.7581943 3.626059 4.1134715 0.029115558 11.618154 14.491435 -4.9459724 9.79354 5.2181115 15.141544 -4.293175 -2.8533335 0.33617294 -9.386868 -5.705633 3.6421614 -6.359295 4.2890754 6.1640406 -6.2421823 0.19737376 3.9852676 5.3056126 1.4158858 -4.558732 2.063701 4.906324 -13.871259 3.4753869 -0.68595225 -1.9599849 -16.983433 13.00854 2.5318298 4.5957494 -5.958431 -11.031793 -1.728099 4.074295 0.02221211 -0.28323248 13.989806 6.019977 9.018881 -7.8784795 -2.8474245 -2.401124 2.2759566 -0.09911023 -5.96945 -1.5772233 11.51402 0.67190903 2.2512832 -1.8697331 7.5930834 2.4041965 -15.676765 -0.0344109 7.5480633 -0.22877494 4.5859165 0.34897855 3.9587104 10.205939 -11.524192 0.55973756 -0.20539972 -3.5241706 19.63146 -5.2450776 -2.389479 0.55385023 15.0406 9.544372 15.395771 -0.4877015 -23.266327 -2.348998 9.402639 -19.320923 22.980501 10.443941 -7.0675735 13.941046 3.9967675 3.7120023 -15.79043 15.546491 27.358864 4.438579 11.222808 -1.8373975 18.51543 16.97716 -2.077184 -4.033727 3.9185197 9.108908 24.888506 -7.3126726 -6.0832863 22.548592 -17.455765 1.9184464 14.373301 4.476387 -21.864311 -0.45168024 -1.9806168 6.004811 20.552317 13.411497 17.120972 -8.33914 -11.978947 1.3747159 -17.638046 -4.3417764 6.9112554 -10.457144 30.776123 8.060066 -11.089916 -1.9621966 7.836715 7.8152733 12.0332 -8.197311 -0.155554 -2.0277596 14.516912 7.222429 6.278362 2.9742305 -8.3145075 1.6042601 -6.543065 -4.3231864 6.8100533 -6.0440264 2.5522203 -6.182921 2.2565908 -5.7935224 12.662841 6.9164395 1.5285097 2.2710917 -6.0051947 6.8669896 0.6562245 -4.3298674 -3.4801822 -0.36844695 -1.7143062 -6.876845 8.582303 15.0992985 7.67476 4.501423 -0.54184353 -4.2219763 7.359284 11.383708 3.6651773 1.8551719 -5.749339 5.0756073 -3.9663823 9.481 1.4173698 5.881029 6.3059587 -5.500835 -3.8980343 -14.204078 -4.1554723 5.8517947 -7.4966097 -13.425698 -6.546556 -5.3423443 5.8092027 -2.775213 -1.583904 7.1108727 1.5665435 0.9482416 -2.889079 -0.13107099 15.072703 -2.2322793 -6.2501106 -5.357126 0.68385834 -7.480228 -5.0448422 -3.6300762 10.438562 0.47202307 2.6808388 -5.8587627 -0.3047906 -2.639807 7.1054754 5.401963 0.46887296 4.105897 4.9347324 12.040903 -1.3255013 -18.786497 -6.673993 -0.25714964 -6.0059967 -5.2584987 0.33172938 1.9352825 2.5557754 -4.5534987 5.008938 3.5939872 5.7464786 -1.0723219 1.3418523 6.128495 5.718617 -3.4988022 19.14946 11.363473 3.744208 -11.049299 3.6565888 5.3370495 5.072875 -8.812726 -3.6844907 -0.6796171 9.52618 -11.459031 -4.0856247 -8.163226 8.197014 -2.0360982 4.779052 -3.5535216 16.677542 -5.4585176 4.411065 -12.114152 -5.347392 0.68728834 4.0382714 5.911338	GDP-L-galactose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-L-galactose; major species at pH 7.3. It is a conjugate base of a GDP-L-galactose.
135398737	0.8899011 9.469986 -4.4265976 -2.823935 0.33421242 -4.897313 -12.777562 1.2378559 -4.4483037 0.4491689 5.746763 -6.224269 -0.59892654 10.098926 2.0840664 0.63067204 5.1069937 4.22304 -5.841924 5.0753956 -4.7970495 2.8272686 -2.8308785 -6.9275737 -0.42893013 -1.7398072 -2.2205052 8.02264 -3.2679765 -3.423825 -0.99720186 -1.411862 3.4165392 5.8876123 0.044791497 3.6818185 3.979911 1.4098026 -1.4386566 -3.0494637 -3.1242166 -0.49115115 3.9219453 -4.0867486 -1.0020939 -2.4139197 7.116343 -6.3497057 -0.03415411 -0.25562263 5.5481358 -1.6105045 3.390568 0.51240176 -4.9671955 0.4098903 -4.0335617 -3.7861342 -6.595054 -0.44019842 2.0826962 0.2886731 -2.9993334 4.555997 -1.1510053 0.39604717 -2.785119 2.843442 -2.6290808 2.985418 -0.475452 2.3077095 -0.55868137 -2.8915207 0.31346014 -2.5615222 -0.6909782 9.767346 10.512259 9.955035 3.1558802 -5.285176 1.8369504 4.244281 -0.7528728 -4.0022073 2.2490375 -1.8347458 10.142638 -5.025629 -2.2305424 -6.3707495 -1.3261696 0.2302965 -2.7934074 6.7820487 -4.9120226 0.21557193 -7.55466 1.1533343 -2.5560658 -7.134048 -6.779301 -2.136581 4.486516 1.6937194 1.407894 -4.962251 -1.1901624 3.7098966 -0.2244897 -5.346222 -3.4824824 -2.9680412 10.417095 -4.5780644 1.6189649 0.7446415 2.0522864 4.926986 1.0263345 -3.6911724 -7.0456614 0.71280736 9.0026 -6.5761824 7.445335 4.840227 3.1024115 3.0230916 3.0930803 -2.242204 -11.1144085 4.098393 8.491221 4.1397715 0.15583876 -3.3978481 0.51094025 5.5894456 -1.7681358 -0.72044915 1.861885 2.4076385 7.497471 -3.0074868 -5.4425077 5.886502 -4.8791857 2.4272492 7.900695 -3.945944 -10.262804 -0.288737 -2.287001 -2.015253 3.6473515 0.6679815 0.67606187 -6.1519113 0.2704302 -1.9093043 -10.298381 -1.570698 2.1469257 -5.5132875 12.022727 4.367405 -3.6178954 -4.570465 -3.2713335 -3.3374448 7.892508 -3.3803074 5.0440516 -2.5652518 1.2879499 0.9344287 -4.942848 4.651694 6.7944717 -0.19042145 -4.4717712 -3.3638103 5.839328 -2.8417733 -6.8540664 6.535739 -2.2652524 1.6447716 11.052591 -2.0872421 0.45678496 -2.8740094 -6.7603946 -1.6339985 2.9849951 -3.669365 -0.24314848 0.35661784 6.3518796 -8.499936 1.4599488 1.2094463 2.4497583 4.983279 2.8946056 -5.197064 4.789081 4.3799644 0.1989905 7.9390087 3.7657137 3.2325854 7.966541 -0.38599384 0.82007146 -1.2372421 -5.066552 -1.0079411 8.087495 -14.062146 -5.4487076 -7.6198 -7.6600423 -2.7023914 5.8170743 -7.6733675 2.4705074 -3.8062527 1.3999686 7.109598 5.211922 -2.4728293 0.9903864 1.4179517 -1.7027007 2.1529417 1.8235143 -0.32809222 0.9188131 -8.953789 -6.92913 2.0731428 -5.421295 -4.6776133 4.0476475 3.103019 -5.618791 1.6592118 6.8986473 7.4185905 6.2510777 -3.0793715 -5.259759 0.45735294 4.650033 -3.899682 0.8916702 -9.731552 -1.2385958 -1.5522193 -8.087929 5.0299463 -8.866767 -2.6456842 -3.8741105 -0.19521083 1.5204726 6.3628707 1.649281 -1.9201303 -0.5049406 8.886278 11.132047 -7.5741634 1.7360162 4.5814667 -5.5690336 -3.243062 -9.875174 -6.1500053 -5.704951 7.4597816 3.2706463 -2.9759083 2.4398484 -0.2024741 2.528026 -3.3965337 -0.017650455 0.41571414 9.1188 -4.944691 3.4445088 -4.3638525 2.7775917 0.09332861 -1.1546552 3.3763616	Clozapine is a benzodiazepine that is 5H-dibenzo[b,e][1,4]diazepine substituted by a chloro group at position 8 and a 4-methylpiperazin-1-yl group at position 11. It is a second generation antipsychotic used in the treatment of psychiatric disorders like schizophrenia. It has a role as a serotonergic antagonist, a dopaminergic antagonist, an adrenergic antagonist, a histamine antagonist, a muscarinic antagonist, a second generation antipsychotic, a GABA antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a xenobiotic and an environmental contaminant. It is a benzodiazepine, a N-methylpiperazine, a N-arylpiperazine and an organochlorine compound.
17520	-0.33568028 3.6558938 -2.5541646 -0.27425018 -0.59296983 -2.195462 -1.9669169 1.8438404 -1.7273828 0.76140517 1.8512361 -2.0948281 1.1620308 4.2609143 1.790321 -1.4246211 0.97420126 0.58699584 -4.143173 1.7704961 -2.500276 -0.89221424 0.05946116 -2.251848 -0.3074508 -0.6179068 -1.1014817 1.9328438 -0.38860452 -2.7205539 -1.8534989 -0.38374448 2.5032172 2.1162474 0.6734173 1.8606635 1.013274 0.02706683 0.14514536 -0.18138105 -0.47427082 0.75266546 1.6328138 -1.8893552 -1.6836138 -0.12545699 3.922617 -1.5103655 -0.775545 -0.73500055 2.986528 -0.13789175 1.280139 2.0068724 -1.8195599 -0.8353501 -1.0131346 -3.6123478 -2.4296865 -0.14820129 -0.66786057 1.45759 -0.012024548 1.0435988 -2.1926396 2.126557 -0.8974382 1.3905249 -1.4235439 0.338258 0.0019507706 2.386296 -0.76701736 -1.0220473 -0.9804053 -1.0769469 -2.159788 3.0265255 2.7181275 3.669517 0.5742491 -2.728787 1.3698417 1.2986357 -1.5391604 0.17242295 1.0533211 -0.98259056 3.3658211 -1.3136089 -1.3259568 -3.6077547 -0.27500606 1.1347938 -0.42577922 1.431114 0.37318027 -1.0923983 -3.4956665 0.18721715 -1.6289206 -2.540404 -2.498072 -1.2434213 2.8881133 -0.5785514 1.1818893 -2.0397072 0.41395515 0.823375 -1.1255907 -1.9644873 -2.4551368 -1.6081531 2.4519033 -1.130819 2.2104142 -0.0039463863 0.51925266 3.2321897 0.29236907 -1.1698644 -3.5176032 -0.61681616 3.911277 -3.005175 2.2273858 1.8674802 0.97551954 1.0638112 2.8776011 -0.41493866 -4.0401516 0.6583918 4.061713 0.82538456 -0.26949462 -3.1405072 -0.5413997 2.8513818 -0.3122213 0.40631592 0.18324748 2.977782 5.1371627 -0.88840127 -1.2465463 1.8020072 -2.435341 0.05737859 4.555144 -2.176015 -6.0765615 0.80881673 -1.4256077 -0.94097733 2.2497597 -0.23980641 -0.58151317 -5.002788 0.81160533 -0.010946511 -4.0964265 -0.40403193 2.1701357 -2.8943377 5.2076936 2.5035124 -1.2451882 -1.4967234 -1.1690185 -1.094068 3.1328921 -0.75601697 2.3889117 -1.9913416 1.9108493 -0.56287223 -1.9544711 0.74351263 3.3816204 -0.40556952 -1.9374728 -1.0879505 1.7132676 -0.41154718 -3.4786344 2.0406637 -1.3150089 -1.3484814 5.168752 -0.1272026 0.13144675 -1.7258458 -2.3919692 -1.0972669 1.9551611 -0.4121284 -1.6528406 -0.9768153 1.4031785 -5.00851 1.5245321 1.4195371 1.0959384 1.2594656 0.59611547 -2.3619657 2.7847013 1.3836884 0.6752049 4.097225 1.582466 2.2248087 4.0128016 1.2004006 -1.2097455 2.1418571 -1.2339818 -0.5832748 1.8384054 -5.254321 -1.9971595 -3.1361563 -3.9414768 -0.58039844 3.0870435 -2.6579812 0.40011048 -2.1892314 0.8670873 4.211926 1.7076952 -0.29213452 -1.3935895 -0.7436369 -2.1313748 0.78359544 1.7813811 -0.42752066 0.9937401 -4.709141 -2.5070307 0.33909908 -1.2356333 -1.0815582 2.5248518 -0.11252968 -2.440494 1.1161681 1.5477402 2.3835795 2.2612777 0.069612876 -1.9876066 0.8373268 1.729302 -1.6351162 0.25094202 -4.0543156 -0.7959258 -1.2495219 -4.1114507 2.6457274 -2.8486805 -0.9575803 -1.279026 0.18916965 0.8186731 2.3841715 1.0695394 0.12568448 0.4304944 3.6186924 3.8757267 -2.386743 2.1335754 2.8830519 0.031117126 -1.638907 -2.8256001 -3.707233 -2.6430902 3.4310777 1.7536502 -1.5675814 1.547955 0.47715735 1.5667112 -0.11624051 0.41633838 0.19639897 2.8095322 -1.3054458 1.5796108 -1.5149257 0.6406742 0.5341601 -0.1392318 0.8051761	Benzo[d]isothiazol-3-one is an organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion. It has a role as a disinfectant, a platelet aggregation inhibitor, an environmental contaminant, a xenobiotic, a drug allergen and a sensitiser. It is an organonitrogen heterocyclic compound and an organic heterobicyclic compound.
10369168	3.2461855 7.039816 3.9161603 -10.946131 2.1170566 -7.844561 -4.8312593 8.091324 -7.3202085 4.432688 8.671297 -11.429873 1.6524472 -5.93637 -3.5296047 -5.9495487 -1.360416 8.191265 -13.5003 -1.0412213 -7.704391 -4.304479 1.5320671 -17.861315 -2.9259908 9.384531 0.31797573 11.444623 -8.650864 -8.266937 1.9904267 -8.173166 -2.5975893 7.947218 9.564816 7.7859435 -7.7506742 20.187975 -2.0295866 10.589084 -4.580498 -11.855691 -1.099506 -5.1721454 -14.56346 -1.1491442 -4.089934 6.3481126 -1.349623 10.807095 10.736079 5.596311 7.82204 7.778062 7.118386 -10.064499 3.1918855 -2.462887 -0.3628831 -4.0063434 -3.4210935 -15.629636 2.0314794 18.065947 7.8750544 1.489144 -0.12264779 -2.123438 6.392222 -1.4891236 -1.192102 -1.4987303 -7.320598 8.835883 -3.9141214 -0.16057925 -2.647294 9.120411 1.8089947 2.796116 -10.080243 -2.9771829 -0.21918541 9.793469 4.1796727 -0.0590169 5.893102 6.220864 18.105337 -9.064198 4.3733277 8.964946 7.2770205 -0.82370526 1.3032802 -1.3516096 3.9336731 -0.60786295 8.511257 9.792536 8.149468 6.108394 -7.310526 -1.3985314 -13.980385 6.836767 2.8390305 1.3639257 4.017606 13.51481 -5.9666553 7.1676035 -11.430251 -2.4898217 2.042394 -0.20446761 -2.848426 5.793203 8.77145 12.182288 16.133791 5.0110946 -10.210403 -2.0715604 5.592232 -20.874746 11.100451 15.880455 3.4651718 9.643526 16.346783 -9.102604 -6.4808836 7.831371 11.3342905 -2.388186 5.957123 5.439311 20.109158 0.62507534 -10.79758 1.4249485 -0.42660677 6.5989017 16.92169 -22.287859 -7.196545 16.010912 -11.652707 3.1679702 5.2152133 0.9866946 -10.036966 3.8165107 -7.749747 5.5257635 10.064322 15.843878 22.559174 -1.8954995 -15.871525 2.331498 -8.790003 -11.2070465 10.524474 1.0127589 10.81364 13.369457 -8.3022375 11.590888 7.589823 13.04515 -2.5256364 2.0249832 -4.3014126 -1.1879638 20.596792 8.668727 -18.404799 -19.089956 2.1257641 1.439926 -7.6541333 3.1635916 10.149419 6.394582 -2.9059465 2.2458851 7.61572 12.623897 3.6423624 19.359415 -3.3265152 -0.24099405 -1.0518217 0.6480582 2.848744 10.887135 7.0078015 2.734901 -10.7183695 -1.7920259 5.2828455 6.722988 2.7721744 -10.45045 1.52612 1.2473477 -0.28522432 3.10103 -7.0132895 -1.8161227 7.7089405 -13.150279 -0.06100928 -0.28609484 -10.589767 -3.2149687 14.231859 -4.5517154 -5.0436006 9.142766 -8.637214 8.469965 -26.621424 3.6704137 -7.2774043 1.9796673 -10.122271 9.801102 1.8506683 3.6165001 -8.740341 -8.683213 1.9324142 2.1845431 18.005453 0.79298174 -7.543822 1.5852311 -1.0136393 -3.8868477 5.3370214 -3.7213206 5.176342 3.9323523 4.0621433 -3.3165212 -5.69627 10.626072 9.031845 -1.5222625 -2.8615355 0.829135 3.0632102 -4.65651 8.863539 -11.255354 -9.208438 -5.6750197 2.7296896 -9.078016 0.3723017 -6.685916 9.36887 -0.63785595 -0.21415259 -9.012721 11.096705 -5.3745437 -7.3831015 -5.6237965 3.0415745 4.269146 2.7523074 17.210533 -6.7432227 -7.940109 10.592465 -5.4265356 -7.6137505 -1.6023935 -4.4888997 -3.5300488 12.955362 6.2430267 3.1889772 -3.5200636 9.385336 7.253324 13.334072 3.7402558 10.501072 -1.0273418 6.1492777 -12.508464 7.684804 -1.5357385 6.4316225 8.605143	1,2-ditetradecanoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which both acyl groups are tetradecanoyl (myristoyl). It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 28:0. It derives from a tetradecanoic acid.
38988596	-2.0165026 2.6446319 0.3993706 -1.9800519 0.74303705 -6.413559 -4.4788494 1.4935461 -2.2111607 0.25470737 4.986794 -4.2944775 1.2814065 3.276445 1.1741731 -0.53590775 -0.69946027 2.0043283 -6.823928 3.4484556 -6.337355 -3.6556983 -1.550652 -5.1101975 0.27208763 1.130625 -0.175487 4.2140064 -1.611937 -3.0768116 -2.5730243 -4.404868 3.072984 2.0977886 1.159371 3.0072627 1.5034375 2.4787061 0.44470823 2.9214506 -1.9841955 -3.1264174 0.6878873 -2.6616988 -1.6439763 -0.87241113 4.5147057 -1.5147784 -1.6911354 3.2523105 5.1532817 0.62203914 4.0864954 2.7381423 0.76837766 -1.385371 -1.2601886 -3.5389733 -4.2386513 0.24261859 -2.2221866 0.8321181 0.23800984 1.1476221 -2.4184074 2.437072 -0.4964916 0.1198639 0.15910959 0.74021685 0.7535552 4.0372157 -0.7153579 -1.7883084 -2.8125262 0.20599043 -2.7138171 1.7643155 3.2782276 7.1003394 0.9787366 -2.2719042 0.29528219 0.39796174 -0.8191915 -0.9120891 2.5132973 1.8747965 2.2598097 1.2731146 -0.961833 -1.155305 -1.4435222 0.62007606 -1.567437 1.9899099 -1.3344476 0.84951216 -6.7234426 -0.79533774 -0.37264633 -1.1308362 -5.1969633 -3.2869587 2.0782468 -1.2341945 2.2024581 -3.6857634 0.09797557 2.0189614 -0.39352688 -5.9190044 -2.9020836 -0.4895659 5.272999 -2.96075 4.652863 0.59945935 2.3349102 4.068806 3.196746 -2.870467 -4.9943914 -0.77220446 3.946943 -4.110203 3.993026 5.029495 1.3681786 1.1552992 6.467163 -1.192229 -6.6500173 2.3914714 5.5880723 2.7199411 -0.50047827 -4.732716 3.9684725 3.5640233 -1.9924985 -0.54734576 1.712786 4.7021275 7.201696 -5.4246607 0.21604988 1.7998552 -4.516122 2.0137792 3.871498 0.4851611 -9.2199955 -1.0878265 0.83178127 -0.41405547 5.5556326 -0.24239081 0.30301946 -3.5487561 -1.6194578 1.6972022 -1.9869645 -5.261672 3.3330085 -6.683328 6.1881385 2.122284 -2.861829 0.38777563 -2.6045275 0.9643542 3.503552 -3.2065084 3.139926 -3.3773184 3.4940588 -0.17992702 -2.316253 -4.243486 7.901271 0.2411806 -2.8727157 -1.159767 4.474342 -1.7333283 -6.2106857 3.0710042 -0.14899324 1.250052 8.4325285 3.0140429 -0.7814391 -1.9315869 -6.211339 0.8545119 1.7398876 -0.95049167 -1.0463976 -2.4560306 -0.20120719 -6.5443683 2.820521 0.5968677 -0.32431084 1.090812 1.1334028 -0.613491 4.4129796 2.930634 -2.487704 4.956102 0.8675924 0.04019763 4.8966284 0.57906526 -4.0034304 1.0022836 -1.1112723 -1.3588533 2.1066003 -3.2999992 -3.6383686 -1.519854 -6.331846 -0.17671072 2.120567 -4.6510186 0.5505667 -0.58399194 0.21981305 5.7947884 0.9382113 -1.6976953 0.46288463 -0.90009165 1.7915764 0.13597411 1.093442 2.3256214 3.2569337 -3.5789816 -2.5448682 -0.33720455 0.1060582 -3.2648573 1.3316462 2.625542 -4.0450993 3.0850732 2.6075237 4.1617184 1.3847241 0.8696226 -5.0190287 -0.3787346 3.6848543 -5.8930655 2.933036 -3.662411 0.5085824 -1.5524291 -2.2344015 2.0086823 -4.2998285 0.399492 1.1143242 0.7948003 3.1102226 1.2241268 0.6900204 -0.74795455 1.2037464 7.6496396 8.69386 -3.926083 4.2877297 3.5241756 -3.0490148 -2.6125498 -4.129943 -5.253599 -5.784458 3.385235 3.4195101 -2.2659905 1.9341366 0.08233367 3.9212031 -1.7412674 4.830007 3.2109828 3.8033273 -4.478365 1.6094322 -0.96904504 -0.06549905 1.2749857 2.763168 2.0134525	6-chloro-D-tryptophan zwitterion is an alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6-chloro-D-tryptophan; major species at pH 7.3. It is a tautomer of a 6-chloro-D-tryptophan.
442411	-2.3149843 5.0733285 -3.446584 -3.4800596 -1.8686509 -8.200389 -4.7483644 2.1823478 -0.968885 3.3330283 5.974668 -6.427872 1.4835178 10.540717 6.414868 -1.0367365 5.906285 -1.0758212 -13.194329 2.0052829 -2.2900183 -6.4582376 -1.2616425 -6.3951077 -0.5267125 -1.4041204 1.7177426 10.657467 -1.2274475 -2.7606502 -0.55715793 -1.9334401 4.3217783 3.2882977 2.983998 3.6065578 2.5983841 2.3397493 0.121291086 -3.0129273 -1.3511143 1.6517941 0.8725915 -7.4895277 -1.0134661 -3.3363366 6.741466 -3.867496 1.1415331 7.6698527 6.9540286 -1.4450834 5.6160293 4.656983 1.1901659 1.846606 -7.8358045 -4.165598 -4.3391027 -2.1851609 0.18636215 -2.2377484 -1.7286304 4.789933 -2.1847448 0.12359488 2.5501788 2.7715929 -0.1451051 3.0793407 3.1424782 1.3003048 -4.177485 1.1630334 -0.6746311 -4.050727 -7.7308283 9.163153 7.764802 4.5645146 0.44136432 -3.5428326 -0.07079485 -0.26027352 0.025517225 -2.2054415 1.2252792 -4.671771 8.743184 -2.674392 -0.9045614 -4.9952235 1.7562693 0.50800335 0.071176514 2.1323273 2.4788752 1.7990346 -4.4949884 -2.1196246 1.4503535 -7.3614798 -9.568696 -2.2322302 5.546439 2.5102634 -0.50010353 -2.7587874 3.066222 -1.7351686 -3.6170266 -2.2181695 -4.4805093 -2.7636206 6.8087835 -6.324564 1.3374617 -0.6153468 3.350172 8.609077 4.6943717 0.43746108 -2.8665476 -1.9561467 7.581082 -10.050553 6.2407694 5.6361895 -3.9344518 4.2055655 4.168406 1.5069401 -10.400522 2.2610517 12.299077 5.5195756 -1.3147556 -2.5380569 6.9212284 9.766247 -5.0673356 -1.7951504 -1.8395143 6.032979 10.921084 -10.501589 -1.7786741 0.7514633 -10.121663 1.7433143 7.2599473 -3.8121119 -17.820324 4.7286406 -1.4516897 0.5743288 7.99852 2.3838065 2.533716 -9.137091 -6.166027 2.0580668 -1.9413748 -5.1078925 5.943847 -2.227219 11.783418 6.347229 -5.3683815 -5.5845513 -0.70902956 3.707178 6.9830976 -0.7354546 0.1601205 -3.3008738 5.4548044 3.553948 -4.60817 2.6451242 3.8483813 -1.4017215 -10.531129 -4.1916976 4.062655 -2.1852474 -5.851162 1.7065115 -0.13792765 0.46723548 3.3121958 1.622879 1.9857352 0.17187048 -4.913357 0.2691326 6.0277314 -2.8322344 -0.8887504 0.95492226 2.377839 -9.305918 2.7905312 5.4104223 -0.14089732 -0.5234473 0.46145064 -4.414868 5.787054 2.4835835 -1.768939 6.677931 0.1472398 -4.1162395 3.202804 1.5607396 0.42814237 2.9914675 1.1878135 -3.6790423 2.6501176 -6.8932076 -5.5425124 1.2736608 -7.758785 -1.8767033 3.777518 -2.0702977 1.8196663 -3.708163 5.4877195 7.719273 3.5187318 -1.7706103 -2.9693131 -0.7155933 -2.635664 -1.2886094 -1.1007092 -5.4588623 -1.0873247 -4.7120733 -5.4952397 -0.86564815 1.0152781 -0.94701314 1.70187 -0.3870704 -2.9221034 1.3190902 2.5607874 7.791767 1.2388977 2.3668835 -2.5611522 -0.74669373 3.8404534 -7.6538906 -0.32197 -3.3060346 -2.2207482 -6.791684 -5.8755393 2.3686035 -7.9095273 1.9333563 0.73294556 2.938521 1.6948472 4.665423 2.8427765 -3.8850331 1.4477764 10.414902 8.229142 -0.7764905 3.8262508 6.454426 3.196763 0.073931895 -12.515857 -3.927868 -6.631929 6.1204066 6.838192 -6.5802803 1.9988858 -0.9180206 9.733786 2.8693788 1.2592709 0.76925 8.981654 -0.44552714 1.4885032 -7.0288124 3.7882972 -2.2003546 2.3633404 4.5441527	Glepidotin B is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5 and 7 and a prenyl group at position 8 respectively. It has a role as a plant metabolite. It is a trihydroxyflavanone, a member of dihydroflavonols and a secondary alpha-hydroxy ketone. It derives from a (2S)-flavanone.
5460958	-0.35800976 2.9670196 -0.14457652 -2.9936757 -0.12637994 -5.0220337 -3.0563042 2.1722858 -3.4564216 1.536144 3.19759 -3.425535 0.42712528 1.1588914 -0.11823486 -2.38094 -1.2232883 0.16138583 -4.330845 2.240504 -4.5736303 -1.902833 -1.7944758 -3.5958307 0.007134162 0.7148211 -0.19683003 1.914756 -1.2819357 -3.5130858 -1.5188292 -2.4850113 1.2215992 0.43432814 0.25712138 1.7596834 1.1575704 1.3785223 0.3299998 3.269847 -2.566038 0.041803993 1.4207566 -1.2322123 -3.2101433 -0.66835403 2.1682765 -0.7869556 -2.2598495 1.4155325 4.3819556 0.7868409 0.56956947 1.8369038 -0.30872148 -0.75460386 0.19497928 -2.6439507 -2.90249 0.05559974 -0.90843207 -0.4403373 1.1409057 1.7365123 -1.2725388 2.947949 -0.13264064 -0.079378664 -0.61800563 1.1948498 0.081195265 3.0807855 -2.652423 -0.20020287 -2.241624 -0.28823546 -1.1092327 1.4187417 0.24586722 3.7710485 -0.5651285 -2.2416985 0.51995385 0.20970234 -0.32432815 -1.2217 1.5887023 0.50406265 1.9704446 0.43723786 -0.5541644 -2.2785408 -1.2244298 0.74740165 -0.88890564 0.9041494 -0.26381788 -0.16594514 -4.51201 -0.14106897 0.30197287 -0.17323133 -2.071967 -2.346376 0.4381346 -0.56614083 1.1785746 -2.2042267 0.5976756 0.13025978 -0.7099606 -3.4802988 -3.3214436 -0.703735 2.8564377 -1.6036254 3.7789521 0.6032373 1.489285 2.248781 0.7151771 -1.036135 -3.6804955 -0.2933829 3.3585842 -3.2260826 2.1571124 4.4959774 1.3857946 -1.392152 4.938959 0.4349405 -3.3991625 1.4906627 3.0048664 1.3272959 -1.4729108 -2.8121338 2.1756508 0.083279796 -0.49320802 0.3545937 0.7201535 3.312083 6.60162 -4.1064515 -0.080049776 1.3592621 -2.4915078 1.4118742 4.686292 -2.5948136 -5.8928294 0.14807269 -0.7754007 0.70416516 2.6411185 0.50793546 0.8931409 -3.0063396 -1.977456 0.20786552 -1.4204996 -3.2305987 2.2513888 -3.3575494 6.252579 1.5787104 -1.379015 -0.8007108 -0.914318 0.24663563 2.5485313 -0.27904165 1.684049 -2.737284 4.792013 0.42976275 -4.165625 -4.1842446 5.6731296 -0.12594754 -3.6778362 -0.32433623 2.900237 1.1363633 -3.8414202 1.1988814 -0.011338711 1.0384668 4.7396245 1.1296382 0.28774753 -2.8902655 -3.78711 0.031593427 1.0755861 1.3527129 -0.1482173 -1.6632766 -2.129949 -4.6142964 0.81582403 1.3781316 0.70177865 -0.16846934 1.8965526 -0.5560851 3.6293366 2.1436105 -0.30546623 2.7266104 0.3290133 1.2544471 2.428364 0.81782055 -3.46843 0.8699799 0.6338395 -1.0058365 0.5865131 -2.9276612 -3.193075 -0.31820178 -5.803067 0.41291738 1.9814538 -1.3934824 -2.1688366 0.009815313 0.29950985 5.414938 -0.2626222 -1.6038623 0.04542911 -0.05823881 0.03277351 -0.81824803 1.1430541 -0.10208964 1.129761 -1.7523135 -1.3078895 -0.1937963 0.15082711 -2.5580616 0.46670392 0.06969827 -2.900969 1.558906 1.702865 3.9359853 0.5946764 0.32787108 -2.7157934 0.7164862 3.3260555 -3.492034 0.9930017 -2.3668787 -0.3625198 -1.9845833 -1.7944463 1.0871353 -1.6309808 -0.33344102 -0.028867066 1.175818 2.029044 1.299217 -0.470661 -0.2259496 2.205879 4.632503 5.739201 -2.4270473 2.2890475 2.2980237 -1.5895202 -1.0709751 -3.6298838 -4.2376866 -3.48369 2.9568396 3.5546536 -1.3569076 2.9759536 0.0770523 2.6202111 -0.8940607 4.5308933 0.9697726 3.0069487 -2.150249 0.19065133 -2.6223726 0.35350457 0.78811496 1.1791221 2.2537036	L-phenylalaninate is an optically active form of phenylalaninate having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a phenylalaninate and a L-alpha-amino acid anion. It is a conjugate base of a L-phenylalanine. It is an enantiomer of a D-phenylalaninate.
24293	0.2048385 0.25654307 -0.12119146 0.04342042 -0.18375665 0.7611268 0.14525397 -0.14411 -0.34120134 0.03077775 0.63443017 -0.28746268 -0.18127152 0.35140508 0.51060176 -0.40468493 -0.05129294 -0.12770912 -0.42535752 0.37424985 -0.24592048 0.20214039 -0.07077066 0.29704666 -0.01823932 0.19224125 -0.64065987 -0.10647453 0.2697374 -0.66647065 -0.022194758 -0.35814947 0.20434016 0.089426674 0.33727896 -0.6729602 0.11194753 0.25233367 0.48794776 -0.16127574 -0.42697465 -0.098483615 -0.22344504 -0.25491285 -0.0024451613 0.27657187 0.503451 -0.46822342 -0.1396931 -0.13097903 0.24758534 -0.15644087 0.09348327 -0.08838585 0.36570895 0.30508748 -0.41320047 -0.22802474 -0.2781903 0.10211624 0.11529985 0.011210948 0.03956087 0.17967458 -0.062056005 0.41326678 -0.08182944 0.04063385 -0.18219635 0.13006833 -0.2564398 0.11426517 -0.20151362 -0.12134854 0.008315995 0.124724105 -0.14582945 0.3364764 0.13995922 0.1509597 -0.049436323 -0.08233273 -0.2352795 0.35669777 -0.07350084 -0.3069822 0.062332246 -0.26026592 0.4370426 0.15561196 0.12899894 -0.7298009 -0.029830135 -0.16995227 -0.06666895 0.26828814 0.3971116 -0.07966548 0.07425315 -0.08219713 0.4413569 -0.27780384 -0.09754578 0.046300814 0.017049067 -0.21299739 0.3383793 0.043106064 0.1831537 0.026204497 -0.18895951 0.41934887 0.118621 0.2223497 0.18938087 0.40546185 0.027301483 -0.51907706 -0.112848006 0.08957269 -0.057713687 -0.21869564 -0.17196554 0.23849332 -0.17403875 -0.27286512 0.1031821 0.3325709 0.17041881 0.13984519 -0.003935769 -0.33257717 -0.2081586 -0.026171923 -0.07211866 -0.0459541 0.4286583 -0.32437623 -0.001482755 -0.3363617 -0.14359324 0.40018308 0.19938172 -0.1484752 0.30027616 0.31176785 -0.119017184 0.22663172 0.007672727 0.005388081 0.21181557 -0.16604394 -0.45287475 -0.075684875 -0.64689696 0.31195822 0.11729929 0.16194697 -0.29528648 -0.12609872 0.5576029 0.014686216 -0.12825766 0.21055913 0.22694288 -0.35883838 0.39530498 0.26271123 -0.021041743 0.41272223 0.17146212 0.049941376 -0.074018724 0.38375187 0.20152803 0.27368698 0.11098216 -0.2128036 0.05563278 -0.22279614 -0.12339984 -0.013106145 0.024713058 -0.45785946 -0.1142647 0.042009547 -0.6896056 0.4990638 0.19527894 0.10568778 0.44573003 0.71335626 -0.16031702 0.031054214 -0.019574463 -0.28017703 0.3496527 0.08375537 0.13500217 0.16015479 0.20660526 -0.3499709 0.36047572 0.22912431 0.13560237 -0.20970082 -0.15941858 -0.0005827248 0.025565669 0.52936274 -0.26998508 0.28262472 0.3085392 0.057042427 0.3586402 0.13744965 -0.16613387 0.65655434 0.1799714 0.5288892 0.399848 -0.77274334 0.24270886 -0.41774476 -0.367762 -0.08489673 0.015447967 -0.5487957 0.22416766 0.17436874 0.60267615 0.571226 0.16674253 0.30388254 0.08657707 -0.011102408 -0.13115947 0.53714204 0.027632691 0.13464789 0.4195043 -0.8593662 -0.4384294 0.16856103 -0.41041592 -0.14162898 0.2965811 0.026386663 -0.5767853 -0.3064077 -0.19384041 0.34958532 0.8043398 0.6558131 0.34740752 0.44201684 -0.06987636 -0.046448775 -0.058154218 -0.45461896 0.059260637 0.36432248 -0.07274793 0.029539378 0.15210517 -0.18738775 -0.54196244 -0.3401434 0.2591494 0.24338318 -0.135648 -0.10860989 0.12261498 0.3881329 0.24466522 -0.6178887 0.20442879 0.2153018 -0.023259044 -0.3054007 0.14345792 -0.4607026 -0.40138185 0.3888758 0.5811691 -0.15628803 -0.0057822764 -0.08065744 -0.28625676 0.15771629 0.090258494 -0.26329476 0.17786004 -0.62581646 0.3666809 -0.068848714 -0.25825566 -0.06204633 -0.01105956 -0.36589456	Caesium chloride is the inorganic chloride salt of caesium; each caesium ion is coordinated by eight chlorine ions. It has a role as a phase-transfer catalyst and a vasoconstrictor agent. It is an inorganic chloride and a caesium molecular entity.
121232687	8.268539 3.993402 -0.88796574 -3.938705 -6.985634 -0.5092889 -4.4031243 -2.4133751 2.0655358 11.656786 11.340257 -7.8510036 -3.8289447 14.377378 3.3436844 0.8447138 18.51379 -4.263189 -9.229009 4.783651 -4.211117 -14.735803 -11.251222 1.6912749 -10.968415 2.8249543 -0.60406864 19.12947 0.663358 -7.9854674 4.011964 4.4103217 -4.208893 6.2678404 14.299096 -2.1605618 -2.2211869 6.2330484 -6.5380044 -1.0706477 -7.5629597 5.815362 18.412445 -3.2938418 -1.6870313 -1.4527181 1.4600192 -2.2600026 -2.1543605 4.9315324 7.2755165 -8.750481 6.3579936 -0.5290904 3.3711 13.069286 -0.8780064 12.022466 -1.9625624 -0.32889885 9.987361 -8.201862 -3.7924418 18.358747 -5.457026 -4.2096233 3.847037 3.6794765 4.8703723 -5.718741 -9.09342 1.1577213 -11.341731 -2.2497468 6.8377376 -6.1083684 -0.7110286 11.815838 5.556117 4.636369 -5.9868493 -0.48587573 -1.843345 10.79537 4.1347795 -7.4287095 4.979763 -8.612596 13.529144 -3.4859803 6.1290216 -0.86940134 -5.317887 4.087538 -2.504702 7.310231 -0.89155954 4.3791294 -5.564935 -4.877614 3.867732 -14.4100485 -8.51796 2.6034129 7.052073 8.290838 -11.121746 -12.292817 -5.870555 12.659056 -10.491904 7.0115943 4.7112694 -0.40604085 8.4149885 -9.195181 -0.056035362 -2.541804 7.8445206 10.573796 2.4707682 6.4624724 -1.9679096 -2.5000782 11.488787 -14.815947 11.363177 3.197769 -4.883606 9.708666 1.3530015 0.83863026 -14.480825 4.075888 9.867359 4.826854 5.1652546 4.300558 13.412808 9.194619 -9.070948 -0.49049985 0.8594693 6.685337 0.10120541 -9.600231 -8.299231 7.024685 -6.7272964 -0.5076266 -9.948117 -1.2319509 -7.962293 4.9209704 9.737811 -4.045911 4.7156925 6.526824 10.008833 -6.020485 -6.5386987 3.6995425 -7.006714 -4.660172 -17.662752 0.66895574 10.132572 4.0320983 -7.8636227 -5.095009 0.7269297 7.3641887 -0.3049594 1.7181519 -5.1136694 -5.237429 -2.9209256 10.09978 -1.567734 2.5305555 -5.24776 6.7030325 -7.868718 -0.010043561 7.2976494 -0.7137049 -8.631138 1.7563412 3.4946146 2.3263628 9.474863 7.1977654 5.966789 -9.343815 6.9929533 0.9575165 8.722456 -1.9171497 3.5174365 5.741176 4.84249 4.911149 6.598955 10.684764 3.5418086 5.165522 7.2065606 0.12148397 3.0412183 7.6634417 0.302588 -1.5128123 -8.7119665 -9.865331 4.4544706 2.4449365 1.6599337 -5.366898 0.77724624 4.122708 7.748711 -4.535238 -6.0898733 -0.78594583 -0.18330532 -9.739249 -4.5347095 3.3186376 -0.11143541 10.737985 -3.3816655 -0.60590816 5.302833 -5.5992417 3.4456422 4.8027873 3.6548584 -0.4575318 -3.2936578 -13.838813 -5.795813 2.0661275 -5.60304 2.0493505 -9.777299 -2.418757 -2.2426589 9.283129 -4.819355 -6.8716564 1.6307812 1.2709022 -3.3314807 2.7865422 1.0800289 12.081934 7.645304 -5.7167234 3.2257972 0.2912385 -11.371101 3.3357053 -8.648589 -2.5349464 -7.265535 -5.3076634 2.8645 -1.7555416 8.066611 -3.3508596 -1.9050765 -3.3208241 -4.8666835 10.797322 7.625152 -3.9926445 -4.1794634 1.767526 -4.038476 -8.746608 -15.518613 -4.211131 -0.17714947 0.9292125 -3.0046077 -8.652225 -16.073114 -0.7505178 13.229935 5.856997 6.521105 -3.9911957 16.523344 5.0965023 -7.4292603 -16.324217 1.6800473 -3.781407 1.2282356 8.381029	2beta-methylhop-22(29)-ene is a hopanoid that consists of hop-22(29)-ene carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a hopanoid and a pentacyclic triterpenoid. It derives from a hop-22(29)-ene.
52923796	7.3933125 11.138058 4.846729 -13.641416 7.8514805 -9.937378 -6.39285 10.562514 -11.949064 8.787244 17.781078 -16.164156 4.4552174 -0.28971365 -1.3677833 -9.833579 -2.4634886 12.695006 -23.78544 0.33518627 -10.054369 -8.514674 -0.261913 -24.361715 -9.930241 16.333042 -0.7558265 22.361933 -12.979245 -13.550852 1.0825597 -10.755042 -4.681203 11.185841 18.980738 13.883505 -8.565297 32.029133 -4.2396235 12.55124 -5.3540277 -19.159014 -4.7288976 -7.1711707 -22.877628 2.3329158 -0.38832793 3.5745358 -1.5780578 9.495274 18.37115 5.923365 15.051451 8.605303 12.242457 -17.52252 1.6756364 -2.9968147 -1.8028326 -9.803746 -2.266415 -22.90174 3.497051 26.898998 12.076652 2.9380164 0.40918607 -5.293267 10.641631 -8.65754 0.22346288 -2.3486316 -10.829806 13.092174 -2.8838875 5.311552 -7.2802253 14.287998 4.7609215 5.843438 -12.827852 -1.9921024 1.163428 14.22716 2.5878797 -0.769468 9.066733 7.3608685 28.087831 -12.930517 2.5077934 11.982014 15.586087 -5.5596647 -3.3472319 -0.83245003 7.0197334 -1.0695872 13.448772 16.111485 12.755705 10.346216 -9.148037 -1.4367733 -22.191158 10.218079 4.598772 -2.1773918 10.267235 23.35496 -13.565379 8.7716675 -21.752531 -4.1431475 6.281456 5.45502 -7.1349883 8.081933 13.291646 19.229904 28.668568 5.1811266 -13.754416 0.25314888 11.209499 -41.334988 21.375536 27.70815 1.2303873 19.095848 24.59417 -17.439669 -10.117112 10.193609 16.359602 -3.2435791 11.098306 5.4998875 29.511274 2.6054626 -14.118261 3.3015018 1.5569385 9.097133 25.913416 -32.656574 -7.541028 27.117916 -19.83882 1.8430263 7.6145153 0.61456305 -18.944403 4.701265 -11.768767 10.169402 9.474776 24.565903 33.928677 -3.1629846 -20.699703 8.616936 -14.000836 -15.683052 20.164434 0.694339 10.653081 22.162212 -10.93657 17.144817 13.149574 21.649351 -1.8912435 3.0438292 -4.636338 -1.5540426 33.81318 9.123228 -22.671074 -25.513792 1.9986097 5.446845 -10.508385 -3.162802 15.658835 9.526935 -6.7497296 2.3526797 10.0441265 17.025183 7.349748 30.059946 -4.5679 -2.9369578 -0.15677235 3.0862448 2.8724482 13.915424 9.523227 4.8341246 -15.350247 -1.9420053 7.1594357 5.817067 8.413335 -12.293264 1.108897 -2.2298486 2.2679474 2.7588634 -11.769058 -2.632123 9.614504 -19.545042 -2.0327241 -1.4051678 -10.158636 -1.3087666 21.523645 -7.35233 -7.8457975 14.368064 -12.171292 8.098285 -38.1416 2.2728977 -13.207813 -1.7786335 -10.158857 13.6498 5.284512 7.353115 -10.178319 -12.468706 4.7505283 1.2832835 26.12475 -1.5338835 -12.518645 -0.52884513 -1.589465 -4.2021065 8.117469 -8.028199 7.7328124 7.743692 3.4673684 -3.456026 -6.5285316 18.411148 10.944905 1.3154064 0.8263294 2.5135112 4.1197877 -5.6676393 12.887467 -16.419182 -14.915697 -10.554091 6.9492803 -11.469846 -1.8956853 -11.7412 17.437302 -0.4360609 3.3124628 -13.490419 16.204437 -7.337344 -12.086829 -6.221512 5.932544 3.2885997 4.750505 26.95808 -7.097033 -11.369406 16.230835 -9.523916 -7.7866282 -2.9707646 -10.583003 -3.6269217 18.66495 9.82613 6.199129 -6.1021547 12.26439 10.786833 17.066294 7.265834 13.147271 -3.2742023 12.819096 -14.363367 5.473073 4.406568 7.610092 11.620702	1-octadecyl-2-[(11Z,14Z)-eicosadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-38:2 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (11Z,14Z)-eicosadienoyl respectively. It is a phosphatidylcholine O-38:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an (11Z,14Z)-icosadienoic acid.
45480598	-4.3709245 21.16041 6.8789062 -6.1903887 -6.369422 -34.47202 -0.4393869 -0.79177195 15.471622 5.1560674 0.776507 -8.267947 -18.852005 11.323117 5.387547 -0.27807406 9.31966 -10.0348425 -44.26285 21.329512 -13.077162 -26.904318 -19.267096 -9.989504 -14.334071 7.6047397 5.6056466 12.5706835 2.5062122 -10.735453 7.116897 -9.884129 1.2451098 15.865686 30.196318 2.4709992 -8.263324 19.172628 -2.0690968 0.76648366 -20.684618 6.4310484 -1.0217865 -1.7023634 -7.1427665 -1.3396765 -3.3477523 14.316576 -7.341015 35.51384 12.622503 -4.3678694 14.189165 1.5565053 19.235115 4.8585567 -2.4180598 21.311575 -5.9936957 -4.5645294 7.6760006 -15.914312 5.0153484 18.51247 -10.222155 -4.236411 13.196956 7.599734 -1.382421 -10.0487175 -1.0776799 10.592683 -14.613921 5.1473527 0.39326304 -7.793106 -22.681553 21.660803 0.74013966 7.9439154 -17.761326 -12.583553 -4.7652364 6.533345 12.335028 -8.451735 16.51303 6.361193 19.367165 -4.748018 0.2891484 -6.754733 -3.8247085 3.284629 -1.336244 0.3230479 9.92758 4.4874234 -2.9838858 -5.3909373 17.762417 -3.5035183 -22.925528 -5.5775924 17.410316 5.6712503 -5.7596736 9.848145 1.0164088 6.6319013 -11.345377 5.3946824 6.168663 -4.138913 27.650715 -15.4732275 -12.921591 9.76314 18.067184 11.850743 10.9558525 8.826079 -24.126692 -5.93184 9.475126 -29.258173 23.051716 19.606659 -22.378586 11.262538 -0.12386229 7.836555 -23.312387 23.968454 39.295628 3.9511297 6.3872714 -4.3192425 30.41994 19.864872 -14.0419445 -1.968723 6.7498493 9.934331 34.754456 -18.771906 -12.230913 25.626663 -17.65342 2.8165379 11.09829 9.299448 -18.721144 6.6742163 1.8325461 11.333233 33.99077 19.643541 28.778807 -9.366949 -27.173645 -0.7322736 -13.126438 -1.5097617 7.585063 -3.7072027 47.26656 6.8673806 -15.514249 1.5929642 10.657852 16.86949 13.629969 -7.4423404 -7.7317567 5.1138105 26.277843 25.188208 -9.06814 -3.527935 -18.383923 -2.448047 -21.118662 4.609761 5.110372 -3.9738913 7.020654 -8.697541 10.170484 2.077933 12.3702755 13.153954 4.3174834 9.602804 3.4342716 13.4129095 10.466973 4.141751 4.665884 2.1083732 3.9049273 2.1258671 12.171482 22.995289 12.439686 -2.398469 -2.3364544 -3.1406643 0.34250063 12.954843 9.839023 -2.7693799 -13.316465 -5.4933953 -5.4978147 12.21776 -4.463396 0.7780911 10.930743 -8.68098 -1.6936984 -2.4120429 0.33855593 20.710777 -14.155973 -16.525194 -14.795303 10.490976 3.2239103 9.529593 2.2818587 5.739268 4.404803 1.7608105 1.904312 -2.5701077 17.761389 3.0168493 -24.55727 -15.517927 -5.3704762 -4.07366 -3.2264583 -2.4761958 20.572577 1.6188347 -2.2120993 -10.151708 -5.9250712 -2.92146 11.67956 6.312652 -10.362275 12.884148 11.886933 9.774794 3.251485 -23.890501 -9.059105 9.328388 -12.762734 -10.840696 7.305022 0.6627445 5.0316434 -6.834284 13.871424 4.7521935 16.856705 -7.1894765 3.6818452 2.4599707 -6.788866 -0.02909182 27.94308 28.476282 -3.4031508 -11.938476 8.928842 8.862165 0.1830102 -2.2260828 4.7174335 2.6205618 19.303783 -14.087918 -16.148941 -3.3144372 21.789276 5.3337584 8.166653 -14.973368 34.383934 -8.387699 2.1295147 -29.398888 -5.7145376 -10.753565 16.830769 9.013639	L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-alpha-D-manno-Hepp-(1->5)-alpha-Kdo is a linear tetrasaccharide consisting of three L-glycero-alpha-D-manno-heptosyl residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (Kdo) residue linked sequentially (1->2), (1->2) and (1->5); corresponds to the tetrasaccharide epitope from Haemophilus influenzae MAHI 3. It has a role as an epitope.
24930	0.019138902 -0.1589763 -0.31565407 -0.38755822 -0.1548746 -10.144991 -2.9595006 4.374543 1.1734515 5.0304227 9.84985 -5.2152405 -4.6036525 2.4482832 4.832679 -8.120254 -3.8720477 -1.8891162 -8.920844 3.4483652 -10.082027 -3.7450383 -2.218596 -2.2412226 -0.36093125 -2.908603 0.3238896 0.8538008 -8.6734295 -0.9445433 -5.804396 -3.6966023 -1.5716984 5.8605967 0.46804017 3.0353115 -3.639314 3.8441174 -2.8585904 -1.061647 -1.5283806 -2.4649348 3.055784 4.667516 -3.452009 2.7563145 7.573873 -4.254088 -7.480404 3.3532279 4.7971454 1.5085299 7.565894 6.3721776 -2.1503446 5.440763 -5.3698773 0.80553365 -4.565492 -3.0109801 5.726836 0.35866612 -1.8520771 -4.227039 -5.206852 1.3606743 3.9735346 2.8762417 1.5628792 -0.04323083 3.401889 -4.3673162 -0.8201702 -2.5093148 -4.3989673 -6.2173247 -5.509286 4.214791 8.080875 6.6197715 2.7849765 -5.7990894 -5.870432 1.3587747 -0.72297573 -1.9175123 -5.687952 6.3544645 4.1595206 3.698871 0.5354305 0.40447605 -8.489898 2.1973808 -2.7774534 3.2723587 11.562944 -3.5203323 -2.4298332 4.42258 -5.8231573 1.4685825 -6.25224 3.1709144 -0.08784517 -1.2595053 -3.0512197 -5.0202827 3.860188 -0.2434837 -14.375777 1.3410454 4.0189404 -2.8490186 5.357489 3.5634356 1.0738887 -2.1590638 -2.6449962 9.126631 8.554322 -2.2284832 -7.5285587 -7.839312 2.7891638 -0.62003624 6.112381 -2.4731672 2.7909374 2.763284 1.1516297 -3.0544555 0.77133465 2.843622 -0.4757951 -0.69761753 11.119413 -4.9308915 2.4566636 2.624451 -4.8145294 -0.38246253 0.1798355 -0.8171091 9.588927 2.6565275 -3.857668 6.620705 3.0445828 -2.5511627 4.2266507 -5.195378 2.7031279 -7.1498904 1.3564748 0.9571643 2.885315 -2.9846458 -0.24401888 3.5091422 0.043166652 1.1927228 -6.165005 5.1217055 2.355862 -5.8020215 3.1512172 -1.0279272 -6.419523 -1.3357298 7.2297926 3.326524 4.3159647 -1.1322888 0.017321952 1.9021764 7.7248325 9.540384 2.506763 -2.0386543 -1.0739233 9.700057 -3.528538 -0.50570047 -0.57440114 2.5435371 0.38559312 3.6200109 3.796112 1.4920338 5.769739 8.586979 3.9149022 4.6845956 -6.71686 -4.553687 7.051886 1.0436074 -3.1979017 -1.8404341 -5.3507295 -10.844003 9.101331 9.954437 1.4690161 3.153289 0.028516198 2.5310001 4.7820816 8.656952 -7.1183467 0.42305002 -3.999473 2.3712254 3.2500234 -2.7820888 1.5349874 -3.7633178 -4.8220544 -0.50295085 -3.246708 -2.8811214 -5.168973 2.4361367 0.19611129 -8.43162 3.9755738 1.9078888 3.0195882 0.047166675 -0.0044934265 7.8897324 -0.244821 5.543967 0.9878734 -0.7604864 2.69862 -0.6812179 -2.086051 -2.1792595 3.7504892 -4.4256854 -3.0846207 0.09019843 -0.78969276 2.506268 8.487765 -0.59324193 -1.9177277 -0.68654686 -0.61955667 4.3355837 3.449578 0.07178075 -6.380368 -0.83277214 0.12159689 -4.123579 3.1548843 -2.355491 3.7931266 -2.5515141 4.1737003 3.545528 -0.7619175 -4.6396103 -1.2777921 5.536278 1.4913203 6.3163795 3.5347736 -2.0052867 3.23108 11.931233 9.103774 -0.576177 6.6510615 -2.31379 3.258275 -2.9639335 -4.125221 -4.012626 -6.604721 4.373355 12.747568 -8.199805 6.083928 -1.4793377 7.061778 2.8262832 13.551573 -3.389024 6.909896 -2.6841316 -0.7122241 -3.7749844 -3.9389334 2.215729 8.991029 1.8901383	Chromium(III) sulfate is a compound of chromium and sulfate in which the ratio of chromium (in the +3 oxidation state) to sulfate is 2:3 It contains a chromium(3+).
443172	0.31492913 1.3370844 0.04520394 -4.2794566 -3.320993 -3.5858772 -0.33791706 2.0392969 -2.2055738 4.051872 1.2788967 -3.1514084 0.68126017 -0.36357352 -0.95682526 -2.8575356 1.7368944 -1.6384565 -3.360584 0.57516 -3.2936566 -4.6473694 -3.168595 -4.8330674 -2.0100439 0.45059028 2.868048 5.951815 -0.96812826 -3.2001154 -1.7702519 -3.3187923 -0.7974243 1.8871981 2.4448385 1.8029637 -0.9803819 4.0191584 0.20753068 4.4525633 -0.122253776 -0.56492865 0.93730754 -0.9514478 -3.357125 0.09207693 -0.54329085 0.47968984 -0.97569317 3.1701548 3.979656 0.06611152 2.6475284 3.4668033 3.5786834 0.20697461 1.2507657 -0.49819252 0.16096818 -1.0348437 0.47928542 -3.0446527 1.1954135 3.7861052 -1.9517753 2.759158 2.8336914 -1.2085037 3.219213 0.42736483 2.3603005 3.7114077 -4.8367496 -0.14985113 -2.6697104 -0.99114525 -4.0094185 0.8217598 1.0332117 1.4837987 -4.839066 -1.9620571 -1.3293083 2.1126523 3.21965 -2.3262334 0.7312037 1.6016811 2.7999613 0.9395096 -1.1159868 2.723357 0.53512144 2.728619 -1.8276404 0.98313516 1.461267 -0.9489708 -0.57534254 -0.71023524 3.1006076 -0.91433394 -3.3666694 -3.6020634 -3.4713197 -0.08089502 -2.9732435 -0.708871 1.273028 2.6551764 -1.7236012 -1.262991 -5.036027 1.3067714 -0.31640935 -1.2600989 1.3134106 1.2885171 2.020651 3.387961 2.3785696 0.39499468 -0.3710623 -1.024797 -0.46509624 -3.747277 3.565278 4.720514 -0.7861012 0.94974387 4.394694 -0.64760053 -5.2452164 2.7199001 2.8134525 -0.4100529 -1.19342 0.6086046 9.279467 0.27645156 -3.0606494 -1.1597972 -1.3628848 5.314981 4.4383945 -8.346685 0.7492331 1.5661861 -3.1677895 1.5511026 -1.7192366 -0.2642501 -6.2971244 1.9700797 2.2387946 -0.6690032 3.4761624 4.289873 4.3759413 -1.1292849 -6.0699077 2.471563 0.25355843 -5.754797 -0.67753303 -2.835854 2.3832436 3.4299643 -3.1469686 2.3922966 -0.53647953 3.6177745 0.57918346 1.9718969 -0.87455714 -1.7633038 6.0296326 4.623897 -1.9484812 -5.2922163 3.8476174 -0.46985897 -2.9535131 0.9072782 3.1637592 0.47871715 -5.476308 2.0703983 2.276995 3.2297008 3.8781662 6.2100577 0.6962107 -1.5827638 -2.270665 -0.061787903 3.4040763 2.070432 1.2267989 0.14004642 -4.0441837 -1.2767074 2.1763012 3.4837704 -1.2258894 -2.3867369 1.9025712 0.4900158 2.7002676 2.157323 -0.2527693 0.46817523 -0.27035138 -2.578172 1.8444436 -0.5774769 -2.6835082 -2.0303411 3.8195486 0.92179114 -0.19281012 5.187451 -3.0557873 3.138659 -6.9470043 1.8648584 -0.8590479 3.1898043 -3.7113624 2.6824102 0.5263745 0.97199464 -2.3223019 -3.7383273 3.2026527 1.1003765 2.8500147 -1.695211 -1.5980479 -1.6108283 1.6705186 2.0547712 0.5381712 -2.9018161 1.3721893 -1.1228127 -1.0713209 0.45741063 -2.5885234 0.34007007 3.065436 1.8335549 -0.92160195 1.4303064 -0.5321155 -0.4253044 3.676784 -2.0196025 0.40461496 -0.8630109 0.86582035 -4.158229 0.7736039 -2.2384706 -0.3449291 3.3286443 0.9385748 0.2078718 2.8161845 -2.4803195 -3.521832 0.0728279 3.0888493 3.7726078 1.9200534 -0.41099304 -0.6279874 -0.15114519 -0.49878794 -1.6915486 -6.287481 2.01501 -1.4234475 -0.7473817 2.162289 -1.316344 0.1332989 -0.98751044 2.9648879 0.10480555 6.386308 1.425973 2.6060433 -1.560251 -1.3626115 -5.3388042 1.0863165 0.7788962 3.0100267 2.8816109	(3S)-3-isopropenyl-6-oxoheptanoate is an optically active form of 3-isopropenyl-6-oxoheptanoate having (3S)-configuration. It derives from a (4R,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one and a (4S,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate base of a (3S)-3-isopropenyl-6-oxoheptanoic acid. It is an enantiomer of a (3R)-3-isopropenyl-6-oxoheptanoate.
72715825	1.8010297 3.0127144 2.1474414 -8.276962 2.3219755 -8.524783 -2.221328 5.6386776 -5.429978 3.416578 6.328503 -8.986668 0.92234176 -1.0712619 -2.4453557 -6.323285 -3.041694 3.9534245 -11.875942 0.89377105 -6.781908 -7.299437 -1.0751922 -12.042863 -3.4236875 8.948255 1.1366428 10.918266 -5.0806465 -9.186612 -1.5935522 -8.929866 -1.121178 5.9333653 6.636073 6.7708797 -5.03233 17.029884 -0.400421 11.719212 -5.24453 -8.1449375 -1.4044622 -1.8470327 -13.121744 1.1240547 -0.5644723 1.5043545 -1.5905838 4.82675 9.558752 2.2135181 8.190258 4.571262 8.095257 -6.615613 3.498292 -2.0358934 -1.0958953 -3.4909601 -0.3185919 -10.720073 2.071372 10.43214 2.9387121 2.2906883 1.3963935 -0.73150927 5.348404 -4.5200214 0.6113874 2.2235398 -6.9385405 5.434971 -3.5421302 0.20687087 -5.0521665 3.5378826 1.0283986 4.843162 -6.724279 -4.131334 -1.9389962 6.0583477 3.3570526 -1.4385788 3.058084 6.0504565 9.384342 -3.328999 -0.9097281 6.685341 5.5328345 0.073768355 -2.0596468 0.88292545 3.8607993 -0.1200125 3.6635387 5.746876 5.8272066 2.5139024 -4.215588 -2.6085727 -12.893969 3.443099 0.036634073 -3.3612685 5.0422516 10.811732 -6.768166 3.7368035 -10.887547 -0.85803926 3.4553213 3.5175068 1.1237228 3.623015 5.1761 8.1711 13.169406 0.44287622 -6.9946556 -1.3378513 2.2146173 -18.414686 10.401498 14.4795 1.1928538 6.5962405 11.90071 -7.9459877 -5.266945 3.6241603 6.4291415 0.011613913 4.4549093 1.6086073 17.331339 -0.33793867 -7.478299 1.7984494 0.56817377 6.454424 13.779838 -15.73842 -2.4101977 10.869902 -7.48339 1.3595066 4.0512476 -0.1828749 -12.002013 1.3931366 -5.234357 5.052658 6.8066864 10.33156 16.368113 -0.78722966 -12.006737 5.995328 -5.2605457 -9.975383 7.299171 -3.592444 5.664172 11.473112 -4.5027676 8.942864 5.628232 10.007347 -0.12172913 4.395707 -0.7476075 -0.82337344 17.00476 5.7612324 -11.570212 -14.670163 5.324964 1.1950814 -6.462003 -1.7361219 7.5838814 3.7214148 -8.298448 4.0385785 4.458817 10.472645 9.138977 16.4894 -1.7934783 -2.0328557 -3.3722782 0.666762 2.015156 9.067276 4.887509 0.12913518 -9.948873 -1.5867815 4.0301833 4.1244144 2.9775412 -6.206369 3.0140607 1.0130497 3.2420313 3.148472 -4.9187183 -0.874287 3.1659367 -7.9482985 0.65303504 -0.93092257 -8.543251 -1.7216005 10.124297 -2.0772216 -2.3152742 7.3484826 -6.891941 4.875558 -18.49146 -0.074849695 -4.176469 1.8933096 -6.7408357 6.2079487 3.5897932 4.1931753 -7.7701726 -7.285799 4.6431637 1.7954215 13.370361 -0.98788357 -5.299744 1.5935216 0.26345122 -0.9955989 2.3054016 -3.5371335 4.3533025 0.62263423 1.2228663 0.55425435 -4.381715 5.3004694 7.070517 2.7237976 -2.201395 1.9700333 0.36453283 -1.3728833 8.290489 -6.4830112 -5.344907 -6.0002503 4.489233 -8.399376 1.3230864 -5.248213 7.082915 2.1898127 0.4243512 -6.997783 8.664172 -3.980596 -7.593713 -1.5138636 7.332921 7.776644 3.4663317 9.4792 -2.170851 -4.9149866 2.8567429 -7.2592516 -6.239414 -1.2753519 -3.43042 -2.918967 8.173664 4.029939 4.3291707 -2.5088522 5.273631 1.9073942 13.83776 4.73298 6.6537495 -2.6709328 3.3938644 -10.923992 2.5763052 2.7418728 7.6392045 6.615761	O-hexadecanedioyl-L-carnitine(1-) is a dicarboxylic acid monoanion that is the conjugate base of O-hexadecanedioyl-L-carnitine; major spoecies at pH 7.3. It is a conjugate base of an O-hexadecanedioyl-L-carnitine.
71627179	-0.76941323 4.612327 -0.5695029 0.029089782 1.00314 -8.286311 -4.1069264 2.4159997 3.0990226 3.8837044 3.6601796 -6.4333005 -3.1004739 6.403193 2.2050214 -2.9248657 1.822631 -1.8865689 -11.683691 4.6937847 -3.2770147 -4.1055136 -6.9841237 -2.181088 -3.6141427 1.242556 -0.7258515 2.9811 0.07854886 -4.5009117 1.7009156 -1.0585169 2.418317 3.2818325 6.6197085 -0.5126265 0.7300586 2.7672238 1.6984317 -2.0041034 -4.104599 2.222149 0.03211662 0.2349352 -2.4019756 -0.9926139 2.6941907 -0.11264512 -1.1317935 5.5580873 5.032968 -1.4796534 3.683092 1.5285159 4.0583153 -0.20180742 -2.5673022 -0.7255591 -2.8932 -0.8134646 1.9409752 -2.7070594 0.8661924 1.63326 -3.223008 -0.34887034 1.3577617 3.5326374 -0.57435095 -1.746681 0.8423037 1.4043987 -3.4346702 1.4833033 -0.67873955 -1.0679721 -4.6530647 4.851576 0.80873716 2.1882768 -2.2610066 -3.4331963 -0.18974862 1.5729759 0.63112676 -1.093941 3.743187 1.8490455 3.3493795 -2.634701 -0.6362373 -2.6212802 0.53847396 0.45151573 -0.9779448 -1.3941267 1.8283684 -0.049035683 -1.2357717 -0.8855885 0.99640906 -0.7714643 -6.4482546 0.68720436 4.3467894 1.017585 2.0881627 0.87908196 0.06548708 3.4466057 -2.3728278 0.7642013 0.20063084 -2.6523855 7.6590104 -3.4920852 -0.7478124 0.4099989 4.8869834 5.047116 4.6949453 -0.871222 -6.3297505 -1.4719216 4.1563773 -7.016277 8.833003 4.007729 -2.5845003 5.281464 1.5374503 1.7961078 -6.3003306 5.9622025 10.739308 1.3979858 2.4183297 -0.14944135 5.6718383 6.3434553 -1.5116997 -0.7279722 3.8090384 3.5069125 9.28062 -2.2796957 -3.8333576 7.7919507 -6.19242 1.1364827 6.0888224 -0.3236044 -7.147095 0.79152685 -1.112676 1.5420653 7.630908 4.0419054 4.9365253 -3.86059 -4.6559067 -2.106522 -6.1184363 -1.928223 2.9397495 -3.6340759 13.594843 3.974905 -3.613694 -1.0137746 1.525505 -0.37592572 5.6094127 -1.9353478 0.35094863 -0.26983586 4.436507 2.3199065 0.18414345 1.9861647 -1.4890339 0.26886916 -3.4522727 -2.0703568 2.7752008 -1.913614 -0.26553416 -2.6153545 0.8244608 -2.4051352 5.820237 -0.05235988 -0.73467314 2.020786 -2.0942273 3.0205293 0.2671364 -1.7059343 0.9901352 0.6993987 2.1405294 -3.7135518 1.3474641 6.1998076 2.7442563 0.46957636 0.22926576 -3.6703293 2.555629 2.9048803 0.4037715 1.6553997 -0.9221772 0.9498716 -0.37080404 4.98685 0.5521283 2.1582458 0.13449618 -3.269221 0.25014323 -8.651593 -2.4068117 1.1203396 -4.0056596 -3.1176105 -2.878477 -2.8708599 2.6109142 -0.33044237 0.9188267 2.8931584 1.6682972 1.6471469 -1.9755137 -0.36107498 3.471046 1.5225388 -2.881422 -2.3478875 0.35003757 -6.4854636 -5.120523 0.12754707 2.2264433 0.13385713 3.0026631 -1.9055907 -3.2196665 -1.2230964 4.747096 4.6917887 1.5499074 2.26231 1.9166708 3.9771006 0.57978463 -6.8509955 -3.711376 -1.4608897 -2.808413 -1.8112937 -1.1680492 2.0406108 -1.9909687 -2.0856822 1.7512848 1.3969738 3.350018 2.1016362 0.5224806 0.80784327 1.9164519 1.3127514 8.932304 3.3047426 3.6933212 -1.1737878 -0.098543234 2.366153 -0.32070127 -3.110011 -0.38253322 1.7685432 4.2947073 -3.9807076 -3.7811065 -2.8122365 4.427854 0.8718687 1.4825554 -1.521091 7.720952 -2.3106942 2.0493646 -5.7320137 -0.36873615 -0.93510365 1.3736235 2.0398767	Ancitabine(1+) is an organic cation resulting from the protonation of one of the nitrogens of ancitabine. It is a conjugate acid of an ancitabine.
10267	2.4413652 10.07324 1.6855291 0.058086697 0.37297392 -11.779377 1.8767104 3.5941641 5.902023 4.2202005 4.6865377 -3.8418472 -2.7634978 5.240824 1.5862839 -1.4292006 4.6678977 -1.0441406 -14.786277 7.7966585 -4.4712753 -10.067985 -9.400994 -1.0818503 -8.190852 2.0033112 0.18434137 5.3606877 -1.2120789 -3.7884707 -0.6141179 0.4709405 2.2119582 4.590617 9.492148 1.130003 0.0015332922 6.994729 -1.2406758 -2.4466634 -6.402604 4.368089 -1.021637 -3.7289908 -5.7035108 0.8947651 1.9867551 0.82078564 -1.3744141 3.9751725 6.044682 -2.163067 4.1721745 2.2015996 7.6918845 0.37069705 -3.7358341 2.9527152 -4.923501 -3.981252 3.9846342 -5.0634384 3.573551 10.155402 -2.078076 0.2443498 0.8594611 1.0978827 3.2722738 -1.4008942 -1.0762976 3.8512032 -8.117041 4.4513464 3.254119 0.63518834 -7.071189 7.0455065 -0.55766314 2.4446843 -1.1333874 -3.334162 -2.2015538 0.4442008 -2.2854915 -1.6875491 8.278789 1.6815095 7.0333924 -2.7133214 -0.5138129 -0.6207879 1.708803 -0.42539012 -2.735273 1.3163819 8.538507 -0.29999375 2.7070289 -0.71063906 6.794988 2.452515 -8.928596 -1.4404594 1.6759354 -0.3484483 2.109322 -0.6153084 2.8031034 5.84235 -5.000323 0.16781148 1.429557 -0.541518 9.394926 -3.084802 -2.3709164 -1.4278772 4.2669225 4.0910373 5.1586714 1.7931236 -13.021361 0.6462496 3.0394886 -8.825038 8.384683 6.6007805 -3.330885 7.3434005 1.7424419 3.6345394 -7.7546697 8.037365 14.512226 0.68619555 7.8740354 -0.17207323 10.345421 6.628486 -0.82896537 0.6700295 -0.40959436 2.5911446 10.732754 -7.5646005 -4.3979697 10.5797 -7.4950247 2.6435533 6.7445354 2.5853379 -10.29501 0.6973587 -1.1394047 5.990423 10.454473 8.618132 10.013582 -3.908738 -6.7427917 0.6336732 -8.52771 -1.7440293 1.459278 -3.313231 16.423702 2.3640282 -7.427393 -1.1379585 5.5770283 7.4164367 5.9770947 -2.9360368 -3.4646544 -0.5971077 9.968181 4.3079386 1.9543478 1.0199487 -5.397746 -0.49048698 -6.224827 -0.23408282 4.3208804 0.5859956 3.5661457 -3.1067357 0.94701445 -2.1904683 4.277867 6.0432525 2.7309258 -0.69412017 0.92098683 5.0290747 5.0266414 -0.8991995 -3.4665036 0.1493147 -3.9336567 -2.1018066 6.1389923 6.6346955 5.0616307 1.7496674 0.2810453 1.2479292 3.5594857 7.7152877 2.3674037 -0.9346407 -4.03312 -3.1436021 -1.5363916 2.3412118 -1.8142569 4.4485364 8.047542 -0.59520745 -4.135988 -3.707653 -0.49705777 6.0080104 -2.51199 -6.679791 -5.170564 1.8496783 1.2955691 0.46961302 1.2169752 2.5705602 -0.46486023 3.2624094 -3.5439806 -1.8935232 5.9783993 -1.5385768 -5.954369 -4.073819 -0.6361687 0.28401047 -2.330724 -0.8546626 6.190883 -1.3147866 -3.404541 -3.232898 1.1789683 -2.1376355 2.1161113 0.7939753 -2.0679703 2.4282591 1.9447105 4.3602686 -1.9239805 -8.041385 -2.7238626 3.0419037 -4.0069394 -2.302863 1.3624597 0.040962726 3.786251 -3.4897258 4.4153934 -1.7790229 1.2829022 -3.8021262 1.3482347 2.3081 2.037339 -4.8146105 9.003572 9.177841 -1.6527482 -7.3350487 0.78595 2.6035442 3.0827625 -5.020362 -4.5137587 0.2965769 3.140131 -7.453884 -0.993353 -2.5962875 5.069683 0.7406758 2.7590427 -6.538621 8.545703 -1.873854 0.48505196 -6.1574664 -3.209035 1.3360245 6.561195 5.202185	Beta-D-fructofuranose 1,6-bisphosphate is a D-fructofuranose 1,6-bisphosphate with a beta-configuration at the anomeric position. It has a role as a mouse metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 1,6-bisphosphate(4-).
132282547	5.5351005 26.297321 2.1812105 -0.7611275 10.256541 -33.125744 -6.265658 17.630445 18.235476 11.491816 12.155293 -19.631134 -8.340526 22.020557 10.171981 -3.7657914 7.215244 -3.3119187 -40.623734 17.407782 -18.849249 -15.665932 -27.559261 -6.753389 -18.856165 2.0293827 -6.1699953 15.093372 -0.29919338 -14.5680065 4.0897818 6.846113 6.56442 8.929385 26.111101 0.090161175 4.1186585 16.142076 5.547433 -10.838973 -15.44667 7.032714 -7.8418636 -7.891237 -16.713778 -0.09548549 7.207013 1.1192843 2.1280494 10.346427 19.959574 -7.005695 11.923709 10.899257 18.963629 -6.6848736 -3.836927 -3.9629107 -14.249526 -13.973365 3.1153865 -9.560029 10.394119 12.424734 -10.078482 -0.04758563 2.6753583 3.0033426 5.3104043 4.1625485 1.2218733 4.2802444 -22.0818 7.58517 -0.32914424 3.8348775 -21.587427 17.482124 5.0728707 7.4066124 -3.9968407 -9.860777 1.7103946 8.153283 -3.4387083 0.9559255 19.88669 4.5525284 14.099016 -15.38608 -5.4293756 -7.7976046 6.9333696 -3.526911 -8.346033 -2.1336713 15.844708 -3.7563598 5.1307135 -3.1148305 9.924927 5.5113506 -19.331566 0.1564363 6.863879 -3.205093 9.105944 -1.002565 7.467295 18.851547 -16.259335 -0.71262395 -5.252429 -5.679059 24.30185 -5.6852837 -1.91725 1.2990204 22.483358 11.817668 20.472174 -1.4347044 -36.346516 1.567188 15.551069 -21.228119 35.538654 13.895432 -6.7930546 19.452671 6.3772335 7.0149655 -21.294624 22.699907 37.77699 3.928438 14.090303 -3.174761 25.291513 22.725431 2.6522646 -4.975889 5.8521395 14.859699 29.992985 -14.98426 -7.862499 32.045776 -28.563427 4.148849 23.225632 1.5861969 -32.816708 0.08822272 -6.6745977 8.537322 26.66929 21.963715 23.533741 -11.989053 -9.8405075 -1.0030172 -29.549824 -5.5144334 6.3293276 -16.881561 43.183968 9.064806 -10.39857 -5.425606 9.86903 4.478023 20.86233 -12.462005 2.4724827 -4.809069 17.209246 1.5876875 10.712033 6.880427 -7.3949604 -0.4432018 -3.1632304 -9.228045 18.199009 -3.520181 2.098382 -8.445068 -0.75906694 -11.017917 21.825933 5.1328316 2.8986087 -2.849854 -7.3950386 7.9742346 -2.5353227 -10.937789 -6.480644 -3.1546667 -2.081606 -10.379749 14.987037 18.615276 10.030463 7.570115 0.7465617 -10.138488 13.9011965 17.21424 5.759583 6.283814 -3.316061 13.806197 -3.7275815 16.368916 4.098268 13.262213 9.574472 -6.1154184 -5.830424 -27.714952 -7.5787435 6.965401 -10.6713085 -16.956165 -6.3032823 -6.775033 7.950575 -8.521366 -1.8990424 13.440945 -0.56798613 0.26837718 -5.148274 1.2960598 18.602436 -4.1073356 -5.992872 -8.055685 2.370724 -9.2469845 -7.3430157 -2.5382683 13.954833 -2.1030514 -0.3700404 -10.877798 -0.41594502 -7.7916403 9.838823 9.150947 7.9668164 0.90599024 2.9217963 16.076239 -4.695403 -27.94685 -8.99284 -2.5415764 -10.046878 -6.1303377 -0.7353319 4.433112 3.9907322 -7.190204 4.5842576 3.8933709 0.53217983 -0.25929514 1.9094045 10.668575 11.755871 -9.89351 29.002365 7.650755 3.4279432 -16.389238 -1.0324017 7.1925015 9.181033 -12.694513 -5.664416 -0.47197464 7.5869617 -20.427078 -0.5458697 -12.749544 5.85907 -9.72085 7.5586023 -6.7785907 15.371412 -9.253164 3.4712844 -13.895342 -7.9454436 5.8121376 2.228822 6.4916916	5'-triphosphoadenylyl-(2'->5')-adenosine is a (2'->5')-dinucleotide composed of two adenosine residues with a triphosphate group at the 5' terminus. It has a role as an antiviral agent and a bacterial metabolite. It is a conjugate acid of a 5'-triphosphoadenylyl-(2'->5')-adenosine(5-).
9548910	2.8552835 7.118479 -0.31970102 -4.2433763 -2.8503377 -10.655551 -6.4999647 1.5318291 -1.3631115 7.9034863 8.635508 -5.045862 2.896946 7.899014 3.601501 -0.32671025 8.603754 -1.2171067 -12.308355 6.321808 -3.6376266 -9.159234 -6.4279537 -6.2353854 -6.5280604 -1.596955 3.0965948 12.793085 -1.5700954 -3.8773549 0.17041658 -2.0327892 0.16656917 3.9666963 9.208894 0.6861352 0.8392268 5.8574347 -0.39513728 0.029981345 -4.4197097 3.3326786 5.29252 -2.472254 -0.13508743 -2.9393291 3.2706873 -1.9903294 -3.2920558 5.5171027 8.619467 -2.9842522 3.2571445 0.5424225 2.96913 3.1682043 -7.0926456 3.6996982 -1.5338707 0.49377322 1.261957 -1.9859269 -3.1422915 8.876147 -3.038515 2.577606 2.2100482 1.1197113 4.080639 -4.042012 0.36366394 4.041076 -5.407515 2.2235541 -0.5058011 -3.3633685 -11.653875 10.19673 5.342398 7.357775 -4.2849245 -3.527716 0.05737856 3.7434857 -0.20671818 -5.3178406 -0.16082546 -2.644504 10.101226 -3.6234145 0.8162141 -2.1814756 -0.4845874 3.187357 -4.070623 -1.016768 2.8404007 -1.7954506 -6.355858 -2.213138 4.0819707 -5.838596 -8.774339 -2.5771024 6.0794806 3.0689776 -2.8754983 -7.5813007 0.8722017 4.1966796 -4.7570305 -1.3011163 -1.724802 -1.9321548 8.8601885 -5.2047424 0.21162944 3.2506862 4.945016 6.395883 2.8651626 0.037457608 -3.654013 -4.0383477 7.991355 -12.920685 8.410153 6.592568 -4.413554 3.471427 1.6908542 0.5880437 -10.5750065 4.8937054 9.818598 4.0692296 1.0101557 -4.084901 7.996974 7.3232145 -1.2815437 1.1569058 0.4719407 3.8628027 8.6278715 -9.221893 -4.037837 5.1972275 -7.0265265 -0.42229939 2.7289324 -0.49815723 -8.770065 2.235385 2.3896532 1.9412365 4.947104 4.119841 7.0165863 -6.098147 -7.991424 2.5359018 -0.8072604 -4.2405605 0.4871801 -1.2288066 13.07755 7.064789 -7.837862 -3.2519996 0.87531555 6.411431 3.8049273 0.9585759 -1.3132304 -1.5540667 6.302937 3.2065527 -3.6728072 1.1077161 1.6729081 -0.28401303 -10.42258 -2.1487367 3.4074492 -1.8537575 -7.1947107 -2.1512115 -0.098907635 -0.15665981 8.163288 3.0524735 3.027461 -0.7198117 0.2813306 2.3104565 9.579419 -0.273759 2.388618 2.9230993 0.102112204 -3.8169508 3.6591954 5.75897 3.0950146 -0.4257931 3.6040726 -0.9852137 6.8267283 4.759474 0.42055225 1.9523376 -0.8545637 -5.292686 2.245423 1.8084342 -0.03356752 -2.7009633 2.3522606 -1.673076 1.7028944 -1.3242712 -6.542714 2.6547017 -5.5193434 -1.1007003 -1.5771265 2.1988962 1.0153984 2.194695 3.3385344 5.4720464 3.2260828 -1.3065605 -1.8271995 0.98393023 -0.1875579 -1.0014937 -5.6194253 -5.5742517 -2.1578856 -1.4511615 -2.3794484 -0.48056376 0.2810067 -1.6220448 -2.5771093 0.029931486 -4.2801313 -0.38408744 1.7563343 4.4659014 -1.8800936 1.7676371 -0.33876306 1.9492699 3.5402303 -6.888211 0.40708047 -0.059119746 -3.7969546 -4.110147 -4.034503 -2.5189865 -6.23716 -1.0057888 2.718341 1.2099656 3.2639878 0.4772418 -1.0297662 -2.5293748 -0.67073804 6.523148 6.3640695 -0.22622947 1.5485063 2.9656785 0.45201385 -0.53633076 -9.850476 -3.9962137 -4.0831137 5.3776283 1.3120278 -5.7943926 -1.2956781 -3.180235 6.106296 4.185871 2.0391417 -1.7142166 9.815425 1.5034564 -0.759565 -7.8385434 2.5960412 -2.3500276 3.3508399 5.1483216	Luzonial B is an iridoid monoterpenoid that is hexahydro-1H-cyclopenta[c]furan substituted by hydroxy groups at positions 1 and 3a, a 3-oxopropen-2yl group at position 6 and a cis-4-coumaroyloxy moiety at position 4 (the 1S,3aS,4S,6S,6aS stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aldehyde, a cinnamate ester, a cyclic ether, an iridoid monoterpenoid, an organic heterobicyclic compound, a secondary alcohol, a tertiary alcohol and a member of phenols. It derives from a cis-4-coumaric acid.
70678545	2.088818 13.9039135 -8.927069 -13.372185 -5.160601 -10.853299 -9.757298 11.19236 -4.014716 9.593685 6.745084 -26.243467 0.41804227 19.954582 5.0754066 -15.779509 17.058128 0.28265995 -24.354307 6.432924 -7.2205095 -16.231602 -3.8990004 -20.836563 -6.5201483 12.144833 0.98551613 19.417683 -10.430301 -16.510195 -9.595117 1.2012312 8.765824 19.273172 4.582008 10.780375 -3.0332212 19.96984 2.319848 10.499701 -8.845596 -0.38261327 0.8978429 -15.738161 -16.653728 0.07754656 5.971631 -6.171699 -3.5623164 11.415463 9.222048 0.3168089 11.461649 21.338345 8.047562 11.438954 -1.1071336 -4.9272933 -3.6940932 -3.812334 10.254186 -15.944125 -2.777254 16.476152 -8.5702915 -5.8093953 6.219387 11.948616 3.8853433 2.1377194 9.261934 6.515217 -19.835423 -2.929988 -3.3540332 -7.337848 -7.993971 11.011101 14.793213 13.876897 0.6212832 -16.952671 -1.3386643 9.851676 5.8718386 -0.32203597 -4.294638 10.245467 9.813815 -11.986542 -9.542002 1.1228423 7.311311 -1.2102008 0.69527817 5.281522 3.8760412 -2.099675 -7.742899 2.0484004 5.0448756 -20.932579 -19.909876 -10.483107 -3.5214942 5.313007 0.1513895 -6.4910297 1.888343 13.264399 -6.539598 4.8057175 -18.956554 -10.435086 5.305366 -7.484824 9.552673 -0.27139342 3.8726728 23.02975 14.408918 -4.778758 -12.864442 -6.7730722 8.793389 -17.364027 20.810226 10.202433 -8.232598 11.421076 13.668628 -9.363637 -16.547697 0.31025195 27.49307 8.898029 1.7942312 5.802067 34.395966 12.897072 -16.440653 -3.6503658 -4.124748 15.491669 15.339572 -27.581575 -13.0397 8.182598 -19.472954 9.032285 7.4525924 -7.2980194 -34.67654 1.4801508 -8.3761635 2.31173 20.359995 19.244377 20.46761 -15.650269 -17.60901 6.393005 -6.476603 -14.168751 5.741074 -10.07287 22.33667 10.769898 -4.075988 4.9435654 0.38441756 2.5498974 13.033287 0.94561356 0.98670554 -5.5970583 20.630428 11.73053 -7.257941 -1.0487806 14.303838 -7.949448 -17.095003 -5.4401855 21.022745 0.4684875 -22.805866 11.833891 7.6283646 9.133111 28.940325 14.246088 0.69995666 -6.5676246 -6.231219 2.686226 10.893932 1.189994 7.2987614 -7.699877 -12.800876 -7.183862 4.862236 14.682294 -12.79895 -5.5086646 4.3483305 -3.1709237 12.321972 7.999124 -1.2697098 22.754883 10.04875 -8.107588 23.825823 -1.3706551 -11.072308 -3.8274353 10.820364 1.1721509 3.3114657 -6.9454465 -19.205616 12.226092 -26.216255 -1.4662476 8.114213 -1.9732928 0.2934389 -5.78164 4.66428 11.070308 -4.331538 -23.910637 2.243403 7.3845687 19.588434 -0.48365748 -0.19789013 -5.4464545 6.6257367 -2.9323616 -14.737484 3.865809 -2.0117812 -15.299292 8.10738 4.95883 -5.7226315 -2.1341574 19.746399 8.426792 -8.015068 6.015574 -4.938273 4.4931216 24.58869 -9.997398 -2.1417863 -22.595097 1.8065737 -21.881538 -10.099644 10.302233 -9.99868 9.625843 4.931199 -5.8871627 3.6208708 -6.4377427 -8.972876 10.294715 19.848375 21.903011 14.805287 0.90007186 -3.3646302 4.4234924 -9.304799 -10.947338 -18.79459 -2.7533436 1.4085642 -2.7310767 9.252295 -6.244173 1.84113 -2.437061 19.930855 -8.316092 17.378439 -4.6553917 19.825205 -4.28871 -0.24671724 -18.1288 9.579353 4.619917 15.457735 15.396695	Siroheme is a heme. It has a role as an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a siroheme(8-).
4585422	-1.4549031 4.6139627 -5.074389 -2.0085108 -0.06851739 -8.564445 -4.6937428 3.626119 0.5902969 1.4912376 7.3646307 -7.966838 -1.0203011 8.415351 5.172794 -3.1293595 3.9509795 1.9792492 -12.919631 2.9061751 -4.0542116 -6.01273 1.3411757 -3.8613446 2.142122 -2.6044424 -0.8497934 7.4522533 -4.1555853 -4.2545085 -2.831754 -0.40402156 2.7637606 5.0851603 1.0179408 5.6843677 -1.2754265 1.9245813 0.8818145 -2.2526824 -0.36405084 0.08532925 0.3759485 -5.867364 -1.6545204 -0.914978 8.947713 -4.9494066 -0.68227744 4.577551 5.9022036 1.4090147 4.349437 6.1242905 -4.0685825 3.3988128 -6.3956084 -4.9144716 -4.5614123 -3.304536 -0.68933976 0.18585102 -1.738988 -0.93040717 -4.9408045 1.4164793 2.447467 5.6941867 -3.58403 7.4742384 4.495265 -1.7875836 -1.67308 -1.2110162 -2.8290443 -5.7739973 -6.6657457 9.840765 11.50895 11.883267 0.8900465 -6.0276427 -1.4738431 1.888881 -1.7680427 -0.6524714 -1.5611318 -2.156842 8.277329 -2.2617304 -1.1410439 -5.5781646 -3.7535553 1.2459483 -0.1707019 3.7053432 4.5512657 -1.0826881 -5.4179506 1.7623868 -2.983783 -5.8007846 -9.160701 -0.8333742 5.882516 -0.4402175 -0.95659035 -3.388222 2.2371194 -2.3971705 -8.166555 -2.8714886 -1.6013755 -2.1575556 7.8580117 -1.0512431 2.3341336 -1.7722201 1.354479 9.210125 5.900572 -1.8723178 -8.277919 -4.230911 8.428688 -3.7065387 7.257157 2.3608696 -2.0872564 3.0927465 4.889865 -0.11961674 -6.8303103 1.2218769 9.183969 3.7178202 1.4152459 -4.870792 2.415703 8.659433 -4.4543824 -2.5757194 -2.9003682 3.788042 10.357813 -2.7500796 -4.7044516 2.698947 -6.303721 -0.44565105 11.459176 -5.9442487 -13.62117 1.0566136 -2.4169388 1.2559011 6.7365026 -0.13126099 -2.9592557 -5.966985 -0.18182205 1.3755829 -5.464046 -0.2641919 6.542503 -6.0608974 11.422743 3.9078727 -2.7742455 -6.38994 0.38137564 -0.05691257 7.2448587 -3.2368588 1.2451055 -1.2139552 5.8548565 1.0162413 -2.3012643 2.824659 4.2682037 0.26270944 -6.465659 -4.927824 2.6767619 -0.62141156 -5.9506373 6.027563 0.8325537 -0.31868935 5.0069942 2.5434613 2.6653612 0.5018796 -8.932946 -3.3929741 4.672066 -2.69295 -2.0528183 -1.8531526 -0.2899166 -13.180644 4.6084003 5.130456 1.6056755 2.703393 0.09617126 -3.2981267 7.33743 2.6442804 -2.2460186 10.4644985 0.0063518956 3.9585826 4.1350675 -0.3507703 0.7909816 3.6697004 -2.0736852 -3.094262 0.19677183 -9.218278 -4.74365 0.092117816 -5.470466 -3.6095457 7.581546 -4.1929836 3.82855 -5.5899973 4.3726134 10.616075 2.3831947 -0.1307061 -2.9326181 0.25274712 -1.0985702 -1.1697893 2.4439843 -3.7596061 -0.57927936 -8.599886 -6.508278 0.8980785 0.06905333 -3.0112078 6.3361616 -1.3383275 -1.4637135 0.9222067 1.8146849 6.2344856 4.3683243 -0.47923768 -4.053701 -1.0605209 3.2825377 -5.946785 3.0325093 -5.847763 1.3019485 -7.3673725 -4.383013 4.7091465 -3.6815608 -1.106115 1.4747951 4.10306 0.6194551 5.8663225 4.4759955 -0.8298535 1.6098204 12.366553 10.844997 -1.6918869 5.814238 3.0157306 2.4100063 -2.9616625 -10.257855 -8.348335 -6.1372666 7.4505076 8.55813 -7.8099136 5.2377415 -0.4988367 7.928037 0.65678847 3.3006492 -0.6595861 8.046048 -2.2310023 1.5126762 -6.0560746 3.206761 1.1572944 3.337555 5.0002995	Nuclear fast red(1-) is an organosulfonate oxoanion that is the conjugate base of nuclear fast red free acid, obtained by deprotonation of the sulfo group. It is a conjugate base of a nuclear fast red free acid.
2155	0.609612 3.0819032 -2.1939173 -0.83035016 1.1583552 -2.056408 -2.6752334 0.8561827 -1.209661 1.9303751 0.05564265 -1.7067075 0.25950328 2.1567302 1.0073086 -0.35921544 0.117990255 0.38701135 -2.5310829 1.3562064 -1.1535859 -0.6325716 -1.2048854 -0.830817 -1.4349008 0.4213991 -1.5585296 1.3030561 -0.33740053 -1.524756 0.20042044 1.527757 1.0886272 1.6511805 1.1776183 0.98472977 0.060539007 0.11863284 -0.15770367 -0.69969577 -0.66930926 0.83076406 0.48977402 0.70618635 -1.5055771 -0.5220394 2.6600494 -2.417603 0.04785727 -1.2849288 0.9801525 0.19514757 2.005795 0.56887424 -0.8374893 0.37515324 0.39668718 -1.4975508 -1.2549245 -2.167115 0.11780819 -1.4608793 1.3828889 1.5969253 -1.9474802 0.3177859 -0.7524894 0.7037757 -1.5988251 1.4390435 0.39490566 1.9046781 -2.8221314 -1.6918162 -1.3638521 -0.3857321 -2.617558 1.3671876 2.3295033 2.217957 0.81418866 -0.8331928 0.9271283 1.1670374 -0.9850316 1.0658451 1.1824361 0.06928909 2.7415535 -0.84636194 -3.0383177 -2.3864882 -0.91481286 0.9238432 -1.014987 0.513439 0.0016242713 -0.20393877 -0.5320208 -0.32964194 0.23198499 -2.5951886 -1.3553889 -0.92592704 1.2324401 -0.23776852 0.2516294 -0.7438119 0.3201596 0.61738735 -1.1306062 -1.3785623 -2.6331766 -1.4196105 1.758697 -0.74344015 1.6426752 0.77103496 0.27483624 1.8411645 1.8951547 -2.5991304 -2.2729404 0.9509838 2.5791185 -1.6732417 3.9601023 0.48566228 0.16698107 1.6421679 1.492472 0.25018382 -2.2010093 1.3006562 3.388029 -0.5560216 -0.29703608 -1.2480509 0.4629212 1.4480326 -0.6400673 0.415197 0.38859075 0.9370953 2.2919736 -2.023673 -0.9005396 2.0236666 -4.0653825 0.8442622 3.1129584 -1.3732648 -2.4677458 0.3152998 -0.7353148 -1.0007977 1.4868634 0.56714237 0.8540466 -3.4389007 1.1565324 -0.61064255 -3.4522693 -0.5539195 0.25081405 -2.0295615 3.8697054 1.1262261 1.6321398 -1.4313956 -0.66725785 -2.0606627 3.3582208 0.001888115 1.5006565 -1.3489983 0.40251932 -0.37564433 -0.25602037 0.3039987 1.3794959 -0.35870615 0.12907171 -2.8450305 2.816295 0.061023984 -1.1386032 0.76940495 -0.47800255 -1.1427671 5.3748574 -0.943522 0.52134746 -0.534839 -1.7319945 -1.1750433 -0.11753909 -0.98867947 -0.49289644 -1.3128817 1.5342913 -3.3884218 1.8440039 1.135308 0.3511567 0.9965276 0.18442658 -1.2961637 2.8423889 0.74036956 0.75031954 3.0433443 1.7797209 3.1432905 1.2845795 2.301424 0.1576438 1.6680951 -1.3580062 -1.1319273 1.3418559 -4.924898 -1.316307 -1.1097345 -2.1841633 -0.65913475 1.6840203 -1.9297106 0.36076152 -1.8938903 0.14552337 2.1975203 0.6936153 -0.7659219 0.123307735 1.5778991 -0.5084197 -0.47158477 1.9265177 -0.1651859 0.5628934 -2.831229 -1.1850787 0.58458143 -0.033579677 -0.15037544 1.4951944 -0.12807067 -0.034252107 0.34276423 1.2152009 1.5018398 0.89581096 -0.30668837 -0.7368421 1.2248197 1.1768734 -1.4537517 0.15799037 -2.0120254 -0.72985774 -0.50488 -1.9356945 1.9832776 -0.11297969 -0.6443607 -0.30468667 1.705507 0.021828711 2.2785058 -0.7424356 1.5163665 1.9238995 1.0441985 2.9036152 -2.3108535 1.5631948 0.4108938 -1.6128376 0.03478179 -0.47278267 -1.2351195 -0.15053219 1.0172162 0.20358044 -1.7698863 1.7426023 0.008673102 -1.1036764 -1.9909798 1.6127204 -0.22457963 0.6923067 -0.7213477 -0.043950006 -2.61263 -0.34930152 2.0267527 -0.23597638 -0.72155815	1,3-thiazol-2-amine is a primary amino compound that is 1,3-thiazole substituted by an amino group at position 2. It is a member of 1,3-thiazoles and a primary amino compound.
275196	-3.3586326 3.8793237 -3.8689423 -0.007260658 -1.7617029 -8.179516 -8.28308 -1.3921801 1.7379551 0.39182085 9.552261 -10.523837 -1.9096334 19.51859 6.2947407 0.63827115 8.403389 1.3206325 -13.488404 9.495806 -1.5336869 -4.1979856 -3.8720875 -4.8397903 -3.4112298 -0.9099614 -2.79397 15.053235 0.6458451 -1.1544635 7.1202784 -4.352072 6.3654237 7.023096 4.4027896 2.7377691 1.7735316 3.1006048 -0.6651381 -6.556371 -2.688527 4.392368 -0.32820997 -7.3020496 5.2493143 -10.856452 8.349911 -10.044737 4.78543 4.6667757 6.897775 -5.201281 6.3701305 4.0886407 0.0714762 4.1427455 -6.935172 -2.4646735 -6.117978 -3.2559884 -2.0609424 -3.0313413 -6.978234 8.503327 0.94596964 -4.909118 3.4065747 3.202405 0.97784096 3.6770692 0.8997102 -2.0698967 0.4601997 0.67521363 1.0858217 -3.7498958 -10.416496 17.16036 11.318715 9.085423 -2.326633 -5.0565314 0.37921 2.4279337 2.773201 -4.8459167 -1.5910361 -8.338592 16.920828 -6.167611 -3.3440382 -4.1563616 -0.057292745 -1.5749382 -1.5323057 4.856323 0.8494839 2.2543314 -0.7004613 -1.7015301 1.9944861 -12.581681 -10.065018 -3.7785985 5.528605 5.9318833 -0.03976879 -8.77537 2.0319042 3.1383655 -3.4552827 -1.8579752 -4.1008415 -1.8001186 12.4620285 -5.308113 -0.6876675 0.22250025 6.0775714 5.3221326 4.987979 1.5523224 -3.0346165 1.4911865 10.497164 -13.922348 10.826328 6.3918376 -6.9815702 6.1696997 2.6699429 2.7528255 -13.026594 4.517456 14.809863 7.3234344 2.6016443 0.4369405 3.9763708 10.216403 -4.4025054 -1.9752672 -1.8715957 4.6013904 8.25246 -6.5843544 -3.0183983 1.9184649 -8.5429735 0.989059 5.836504 -3.0229142 -16.377277 3.8440752 -3.0220153 2.1546493 8.578525 -0.6932423 2.8162322 -8.940422 -8.86728 1.0752896 -4.7613873 -4.2755775 7.5131025 -5.221539 13.120834 9.357218 -5.087366 -6.294161 0.849826 3.5748158 7.7763667 -1.959742 0.19007333 -2.2793164 2.0675435 6.1671476 -4.801572 4.412047 2.8296766 1.092577 -8.457156 -5.1719384 5.23941 -4.3739276 -5.2790775 3.9333498 1.8552018 3.2010663 2.753783 -2.9999542 2.3900836 0.7040646 -4.928715 -0.74272317 4.08033 -5.073651 1.3066044 2.1631093 6.6229568 -5.722446 3.0480614 4.620145 3.685837 1.235471 -1.6366435 -2.457085 3.2093418 3.7289186 -0.95083725 3.1357696 0.8085232 -3.7262146 3.6927295 4.1061106 2.505905 2.6984103 -3.90513 -0.92879647 8.266384 -11.968989 -6.4769764 -1.7925527 -6.389974 -6.0286345 5.9158034 -4.1941533 1.3117374 -3.6838195 6.3449717 7.247176 4.153213 -2.1743083 0.36722514 1.808502 -2.6187868 1.7416515 -3.1157055 -3.4464881 -1.990177 -10.755831 -8.71405 -0.50908095 1.3715599 -2.4545522 5.0582075 0.7487667 -5.253665 -2.709835 2.0911002 9.06072 8.122812 1.9585251 -4.4286184 -0.2735868 4.268738 -8.295443 -0.085317135 -6.1763268 -4.0566344 -6.413622 -4.7651978 3.6023962 -9.438291 -1.063358 -4.2881904 1.9581817 1.7064058 6.887335 2.6392682 -7.17806 1.2677867 10.417189 12.956568 -4.880341 4.6301746 4.9039288 -0.7416786 -2.933444 -17.886707 -5.4157853 -11.180799 10.822543 7.7815332 -7.229141 1.8370595 -1.1016531 8.105332 -0.5029545 0.16988201 -0.11215562 13.53793 -4.1799707 3.364882 -9.008708 0.17273611 -4.2708445 1.2959753 10.042336	(-)-noscapine is a benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinoline which is substituted by a 4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl group at position 1, a methylenedioxy group at positions 6-7 and a methoxy group at position 8. Obtained from plants of the Papaveraceae family, it lacks significant painkilling properties and is primarily used for its antitussive (cough-suppressing) effects. It has a role as an antitussive, an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a benzylisoquinoline alkaloid, a tertiary amino compound, a cyclic acetal, an isobenzofuranone, an organic heterobicyclic compound, an organic heterotricyclic compound and an aromatic ether. It derives from a (-)-noscapine hemiacetal.
10133	6.6725497 5.4917436 -1.7529404 -3.239233 -4.2078004 -7.713083 -3.8476794 1.0880669 1.8394246 9.234068 5.3722 -7.9209156 -2.2404637 8.940282 1.0814351 1.35273 10.018453 -3.5637882 -10.8225155 6.6253433 -8.049363 -9.333308 -8.719118 -2.9968755 -9.998678 3.9306452 3.059054 15.963382 -1.3295181 -7.37006 0.8691893 2.4456692 -1.5007777 8.220517 12.355645 0.12770422 -2.6454306 5.729224 -5.6726904 1.872608 -7.615925 1.124183 10.372327 0.09207411 -4.192135 -1.8629014 2.9833167 0.114325464 -1.9044805 7.252588 5.1132197 -4.0675173 6.4754586 -1.1696798 3.8885865 5.3152485 0.5317082 7.2522974 -1.1199741 -1.2010648 6.7190366 -8.690523 -1.4645549 12.338298 -5.035001 -2.887919 3.1584392 4.972836 3.0796719 -5.8409615 -4.8093953 4.225723 -7.4454675 0.65823245 3.880937 -6.566396 -4.4191375 9.100368 3.789435 3.9213815 -4.228361 -2.9491158 -1.7586637 8.742573 2.9212646 -8.308568 5.7646585 -3.460404 12.82647 -5.0941024 4.5682077 -1.1044223 -2.8429027 2.7625365 -2.981701 5.2206693 -0.65177387 0.5418589 -3.9758785 -3.0414324 2.1703691 -7.535152 -9.874495 0.061165087 6.222916 5.2223177 -9.598736 -6.246883 -6.181348 9.226772 -9.5084505 2.7260802 5.6191816 -0.71578026 7.1610384 -7.465321 -0.5568697 1.4481621 6.584293 8.56219 4.5230885 3.51855 -5.8835063 -2.5167432 6.4522014 -11.783305 10.898997 5.42323 -6.898179 7.38717 4.5451117 2.108341 -10.834337 3.047323 8.974426 1.2834183 6.4724545 3.8166099 10.908756 7.577901 -7.2687054 1.8602285 1.8979183 5.5283394 2.9256394 -5.434888 -8.225955 7.6442876 -6.210577 1.344049 -2.304821 -1.4662902 -7.971197 2.3118656 4.881368 -2.2627063 8.8860655 6.147285 9.136481 -3.460931 -10.760352 1.3482363 -7.665363 -4.5236945 -12.007327 -3.3987033 11.705197 3.7345386 -6.8911395 -2.8477056 -1.0413651 4.7882385 2.1459842 2.3712718 -3.3404038 -3.100355 3.120819 11.359115 -3.713526 0.91330224 -2.792933 5.5308795 -7.6947193 1.4115112 6.0648637 1.0208902 -0.31777942 -3.011345 3.5557544 4.581554 8.903484 8.581489 5.0223217 -7.3439646 2.080714 4.591352 6.9925385 2.0940306 3.655261 4.2461 3.5192077 2.6624556 7.0431356 8.130531 4.944811 4.4349036 3.283013 -0.40428162 2.4368145 6.6777377 1.5195353 -1.965064 -7.009262 -6.5685797 1.8856486 3.1697521 0.73755264 -4.861392 0.26609817 -1.0381303 3.8556762 -5.6422286 -4.649106 2.6003332 -1.353821 -7.9505625 -6.6734285 2.4996266 -1.332853 7.174323 0.9666088 -1.8128341 2.9611366 0.6681298 1.8034285 3.7602592 6.5364943 0.8810217 -1.6713804 -8.778645 -6.7384677 -1.339241 -3.9076087 2.8908246 -3.8857374 -0.5713542 -1.8272971 4.405866 -3.5228841 -5.8910236 5.5146427 0.94099575 -3.8282046 3.956055 0.6378705 8.211282 6.415138 -5.7790318 -1.251657 3.1355755 -6.008938 0.536868 -4.2532363 0.5496433 -4.1928816 -2.8956182 3.0878317 -3.5935378 6.837261 -1.3998694 -2.88107 -1.8738966 -2.397228 5.20722 9.85728 1.0968024 -1.5947995 -3.9882934 -2.308326 -6.829734 -8.002413 -3.5053954 2.618929 -0.5252305 1.5096474 -9.448252 -12.096368 -3.1094985 11.099896 3.7717812 3.49014 -3.1678247 14.1412525 -0.66498315 -4.4539466 -13.670551 1.4014754 -2.8502138 3.8039103 5.624832	Chenodeoxycholic acid is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a chenodeoxycholate.
129626739	4.8543663 4.5984464 -2.4341028 -5.106024 -4.5811787 -0.74250376 -4.3169017 2.483778 -0.31916896 10.236757 8.638046 -9.265774 -1.0476598 10.129782 3.0731938 -5.2952614 14.482752 -1.8034178 -13.254879 -1.6681217 -1.6421702 -12.60382 -7.919151 -3.3713734 -8.151308 4.8011003 1.2053238 20.258028 -1.7702618 -8.877616 0.92888445 0.3157594 -0.9470892 5.7930827 13.329522 0.17169172 -3.2991083 6.166158 -4.0899925 -1.3886617 -1.6494781 0.21550125 10.441032 -8.111501 -7.5288153 -0.78094447 -0.6397771 1.0241497 -0.17160133 6.634845 5.9105906 -5.43416 9.144072 5.1704154 4.080226 7.377727 -2.3969958 4.929296 -1.1805526 -3.37855 9.365534 -8.818548 -1.8921713 15.042404 -3.4782538 -2.439815 5.179942 3.8895419 6.353299 -4.8127904 -2.6819682 2.3790467 -11.667894 -0.81496084 3.7996373 -3.511796 -2.5845733 9.945391 5.5139284 1.3824749 -5.1797867 -0.5085447 -2.9059086 9.175483 3.318982 -2.6903691 3.96811 -5.7207756 12.182992 -5.2855396 2.9912527 2.1019652 2.5158656 0.5828713 -1.1057454 3.5931404 2.8020837 4.102576 -1.5102519 -2.504361 3.9386697 -9.873383 -9.109117 -0.2071848 2.453539 8.456951 -4.7979155 -6.9494076 0.96035117 9.964869 -7.4700723 6.3880234 -3.6353571 -2.335873 3.7575088 -6.8143167 -2.1833053 -1.93736 7.5011816 14.256781 6.9094806 4.1382875 1.696944 0.50067717 7.0177927 -17.520098 11.119662 4.918006 -4.1063743 11.9520445 4.32174 -2.2266734 -11.388515 5.4742365 12.607852 1.944937 3.04001 6.270254 16.744905 10.815295 -9.103042 -1.4843613 -0.42619014 7.923136 3.965461 -15.849527 -7.6059856 6.6092257 -12.180136 -0.5372989 -7.694789 -1.7224286 -13.95452 5.993782 5.601503 -3.068604 7.0154133 11.384416 14.872074 -8.5585575 -11.149092 4.337857 -4.9003663 -9.475472 -6.700199 1.6640458 8.554408 7.87961 -8.13668 -1.3507322 2.1299784 10.012992 -0.82478946 2.9323046 -6.8344913 -5.496545 3.2797558 10.05169 -3.7335527 -1.9099879 -2.696055 4.108028 -8.475342 -1.4435692 9.390483 1.7855177 -8.364997 2.0508018 4.7554264 4.417498 6.48306 11.071388 3.2542794 -5.8339057 4.1296186 1.3047602 8.982523 0.6422095 3.8713274 5.734411 1.1316423 1.3652141 6.367571 10.512771 -0.17427044 -1.4538395 5.456991 -2.39859 3.3298948 3.6864364 -3.1432524 2.8139262 -3.7340627 -13.375853 4.5448236 -1.1079916 1.4182628 -3.6877415 5.2758484 0.3040267 5.114465 0.4608491 -7.8336926 3.5515854 -8.963126 -2.6507473 -5.058407 2.2885888 -0.0395256 7.3154955 0.40463609 1.0003393 0.7722787 -6.5798683 2.0901961 2.5160565 8.729078 -3.49038 -4.772398 -13.44494 -4.2042785 2.4920163 -5.5967016 0.0992049 -5.8802533 0.14001238 0.018093092 4.100849 -4.5250697 0.2845244 3.4441793 1.5939955 -4.085756 3.2686114 2.542324 6.753713 9.067889 -6.9709616 -2.1644018 -3.2834551 -7.4271245 -4.625602 -6.180243 0.1631261 -2.9666834 0.3607095 3.851006 0.064155996 6.860811 -4.0820265 -3.953875 -2.9628994 0.09198216 7.6162357 5.0724773 3.9198575 -1.6185155 2.7044487 0.3561308 -5.424042 -14.308894 1.9163997 -2.9097552 -0.57136965 2.877268 -5.2736135 -11.98565 -1.7757869 14.834669 7.8043847 7.4888825 -0.43748042 14.846144 5.4354606 -3.762816 -14.160442 4.8073854 -0.36435536 2.1889186 8.01886	(21S)-21,22-epoxypolypoda-8(26)-13,17-trien-3beta-ol is a triterpenoid that is an intermediate in the biosynthesis of alpha-onocerin by the fern Lycopodium clavatum. It has a role as a plant metabolite. It is a triterpenoid, a carbobicyclic compound, a secondary alcohol, an olefinic compound and an epoxide.
440249	0.001650624 0.4593541 0.40699244 -0.1506861 -4.506687 -3.970087 1.394451 1.7984347 -0.5576911 4.202195 -0.2925759 -1.4293181 1.0411878 -1.6407508 -0.37313727 -0.9603133 4.785089 -0.34086645 -4.472587 1.7244143 -2.2819936 -4.019327 0.16179563 -5.5864296 -2.515399 0.24948996 2.3510175 4.311891 -2.7953568 -2.8961759 -2.1947198 -0.40935615 2.1790605 4.707596 0.9910533 3.6864047 1.2184683 2.6362646 0.31519708 6.0285707 -2.1664221 1.2643963 0.9522654 -0.7826879 -3.1229722 1.1700858 1.9290361 -0.08331048 -2.4346294 1.77193 2.9209247 1.244834 1.9911245 1.8567429 3.0370948 3.940393 0.3872941 0.29599914 0.815429 -1.6128947 2.1660154 -4.2264357 1.665901 3.0783694 -2.5274496 0.7179608 2.5206692 1.3261074 1.3801101 1.1245219 1.8556021 3.533679 -4.497755 0.94502616 -0.47906893 -1.4978228 -2.45156 -0.35137543 1.7046652 1.3959901 -1.9147031 -2.1263795 0.21036792 1.9741474 2.5337167 -2.6388323 -0.30651158 3.2067347 1.3932459 0.5107408 -0.64298034 -0.26878506 0.9545741 3.5022995 -1.1061019 1.2112223 1.9629074 -0.92950416 -1.5742184 -0.15811877 2.0402524 0.11206752 -1.553608 -1.6763512 -0.777331 -1.0504793 -3.469181 2.3888648 1.2375197 3.6764512 -0.55724204 -1.3226055 -3.8631296 -2.0856836 -0.33028895 -0.10986356 0.81790674 2.4254618 0.6410562 2.1298912 -0.46638578 -0.07995245 -1.3269675 -2.4023874 -1.5300325 -1.2333112 3.7951958 3.609901 -1.5919735 3.5984535 2.0749526 -0.04973461 -4.5643606 1.8742744 3.5448754 0.84016806 0.30542183 1.6710334 6.911988 0.6006369 -3.069769 -0.5174387 -0.30578995 3.6538205 4.9667406 -6.8120933 -2.6537292 2.6266956 -1.1364256 1.8296744 0.21850666 -3.0609426 -3.7229073 1.6521009 0.3440594 1.8923048 3.9084828 2.07557 4.081271 -0.38848883 -4.2400217 1.5720956 -1.5371468 -2.3711083 -2.0095155 -2.002886 7.030094 4.329918 -3.2273734 -0.3910382 1.0765135 2.8886504 2.593331 1.3680228 0.88778085 -1.513555 5.8772593 5.6107936 -2.6158025 -1.5031015 3.5498505 -3.0592225 -4.0984874 1.0184518 1.451029 0.4130898 -3.3224719 1.3003777 0.6582567 0.45930788 3.7284646 2.5174944 3.189968 -1.1454977 0.47570154 3.2150466 3.5065591 0.010675207 0.64205146 -0.38747695 -4.4640455 -1.3059812 1.5640949 3.1104774 -2.7756078 -1.2256899 2.263413 -0.015407771 2.7241218 2.0991385 2.9143918 1.6473107 0.9127186 -0.22446099 3.974763 0.83322406 -4.039286 -1.0224532 4.3572617 0.61444217 0.29430246 1.347247 -2.9025526 2.6918933 -5.569322 -1.406292 -1.0972465 4.0332656 -0.4299426 0.5968783 2.4855447 3.159186 -2.3118334 -0.37467414 0.01529891 1.2804579 1.9729576 -0.80511975 -2.622357 -1.9609351 0.7378892 1.5430024 -0.8900524 -0.016883085 0.5646473 -2.4425986 -0.4160569 -0.15488061 -3.0776973 -0.7557239 4.2448525 3.1052217 -0.634403 2.405987 -2.2678974 -0.19262585 1.9883298 -1.9081659 0.4379869 0.03530772 -0.2830692 -2.172306 -0.85265076 -1.7982692 -0.9283291 -0.33778074 2.8604689 -0.7228507 1.9503005 -1.584735 -1.0377843 1.307507 2.0769906 3.2755823 2.9571054 -0.91685176 -3.6399322 -0.85593593 -2.7877843 -0.7000372 -3.9495337 0.8008497 -0.9620882 -1.8153033 0.96935445 -2.5973105 0.21608242 -0.40747178 2.342766 1.4747069 5.8571095 -2.1338813 3.4830725 -2.373204 -1.5084264 -4.1566887 0.9822603 2.247195 5.043457 1.6789495	4-hydroxy-4-methyl-2-oxoglutaric acid is an oxo dicarboxylic acid. It derives from a glutaric acid. It is a conjugate acid of a 4-hydroxy-4-methyl-2-oxoglutarate(2-).
86289448	-2.281657 3.762699 -1.7253168 -2.914453 -0.013130914 -8.227217 -7.368523 2.8748076 -1.7178503 2.0700405 7.3882146 -8.524024 -0.0073697492 10.803224 5.852256 -2.06383 4.2865725 0.48293224 -10.619944 4.6244135 -3.970169 -5.030043 0.17918468 -5.915852 0.97578996 -0.6797898 -1.7846426 7.345467 -2.8051713 -3.3102612 -0.4969627 -0.4922361 4.534769 2.775265 0.4493384 4.4130197 0.07631626 2.5117323 0.56701916 -0.80708915 -0.6024746 2.3881032 -0.13311666 -7.0949464 3.4578707 -3.4661083 8.005946 -4.6771665 0.48412812 4.6593137 6.442493 -0.7540318 3.5382457 4.5812993 -1.7555885 0.9234819 -5.365435 -6.1757207 -4.1781635 -0.1305463 -2.8133597 -1.4401765 -3.5820308 0.3106996 -0.84142923 0.53909194 1.3154463 1.9404243 -1.4132383 4.2628446 2.006632 -0.6382779 0.058686137 1.1062931 -2.6296887 -3.8595886 -6.6170278 9.973653 8.017837 7.914801 1.4382875 -5.4944444 0.497263 -0.5147372 0.74548954 -0.4976522 -0.50690114 -2.0966349 9.101949 -3.9755733 -2.4209268 -6.9308734 -0.8403451 -0.9785594 2.0058234 0.9094385 1.7011286 0.07184382 -4.6791687 0.77239406 -2.8075316 -7.555283 -6.6900587 -3.086729 5.5190344 1.3636276 0.88091713 -6.1816626 2.903065 -0.48979276 -4.061051 -2.0956848 -3.693626 -1.2983742 8.362404 -4.0285826 2.1902227 -1.2184844 2.500503 7.080446 4.521646 -1.0254188 -4.761213 -1.7190741 8.295994 -6.901768 4.688802 6.074246 -2.853774 1.4792095 3.8953495 1.4663044 -6.9270344 1.0719305 9.522128 5.4892793 -1.5552771 -5.3187137 1.9011793 7.5042524 -3.0766807 -1.7207301 -2.840391 4.9710555 9.786816 -6.5692377 -1.1314259 0.686764 -5.720871 0.74336976 9.5103 -3.5061443 -13.415798 2.324252 -2.9521055 1.46077 5.375322 0.110088125 0.35741132 -8.331629 -2.284347 -0.053868182 -2.234326 -3.1397462 9.902398 -3.3891249 9.6786785 4.310291 -3.1443043 -3.9558504 0.61582536 0.99761736 6.457462 -2.7369761 2.1019616 -2.4471247 4.3604393 1.0569617 -3.8169377 2.174849 5.5054655 -1.6953883 -8.098338 -3.6748478 2.618033 -1.5251591 -6.2106934 3.9582732 -0.92142975 0.47120228 5.1484113 -2.7498507 0.73662764 0.7193824 -6.6688714 -2.3637419 4.56257 -2.1574588 -2.4086401 -1.8863536 1.0524657 -8.892885 1.5748148 3.5819943 0.08542551 1.3658653 -1.0354645 -1.581943 5.957452 2.567604 -2.3169923 6.8778243 1.248069 0.091918826 5.232641 1.2195758 -1.0675006 4.426323 -1.3965067 -3.4406056 2.3142138 -9.136407 -6.5404787 -3.2411456 -5.6948385 -0.22549197 9.408596 -3.621235 1.9949473 -5.4916596 2.366705 9.58477 3.3183682 -2.725605 -4.1754746 -1.0469561 -3.393348 1.2402999 1.7113466 -2.0555375 0.85422266 -6.5367136 -5.517479 0.40929127 1.0233554 -3.0468554 4.5015206 0.46917555 -3.8245544 1.53645 1.0315019 4.985238 4.5784373 -0.44821003 -4.404985 -0.8070228 2.8463635 -4.549385 1.4909225 -7.7439666 -0.82315147 -5.26508 -4.9376493 6.4288244 -7.686909 -0.27334788 -3.029074 0.89909774 -0.6134634 5.272861 3.3940232 -2.3548138 0.7536183 9.631004 11.116444 -2.550093 4.7255707 5.251328 1.6643076 -0.52573085 -8.682941 -7.474813 -5.2572427 8.041125 4.910224 -4.8982387 3.9249268 -0.18446296 7.1694727 1.5623374 0.8144303 2.2083776 7.5057383 -2.9310954 3.250222 -4.501122 1.8831706 -0.81218934 1.4253565 5.8172164	Calycosin(1-) is a flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of calycosin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antioxidant and a metabolite. It is a conjugate base of a calycosin.
11065598	1.428752 2.9569216 0.34932613 -5.065619 1.0349398 -4.4925823 -1.0971451 4.828536 -4.239629 2.3630512 3.600687 -7.739194 0.91333306 -2.5313253 -1.8040698 -2.8171113 -1.7084484 3.2584684 -7.544024 0.17958431 -5.046234 -4.260456 0.13438809 -10.376969 -2.0450194 5.617001 0.9152846 5.414472 -4.5928206 -4.118571 0.7119843 -3.7743871 -0.15560035 4.950114 4.5231853 5.1490545 -4.0630255 9.9888 -1.8735074 6.718827 -2.3711333 -6.223544 -0.44490093 -1.4989843 -7.576395 0.1790357 -2.1198573 2.5975933 -0.7788238 5.5803475 5.1377497 3.2481012 3.6219773 4.671443 3.875679 -4.56352 1.5520505 -0.58264405 1.0321987 -2.2794821 -1.8394809 -8.675029 1.8679999 9.7485895 3.8989768 1.1964653 0.11034335 -0.9839234 1.6485217 -1.0467675 0.36644572 -1.0269227 -3.5925374 4.2365727 -1.8284755 -0.09252674 -0.6482436 3.9330122 0.9027083 1.2389387 -5.7409406 -1.8572938 0.6226281 5.284157 2.007771 -1.7926273 2.254718 2.70478 9.22531 -3.5064783 2.1631126 4.1623106 3.4956224 -0.3465956 0.97082055 0.14813791 0.65369505 -0.5973447 2.5886235 5.5416245 4.250881 3.7064314 -4.2545753 -1.6322984 -5.753287 3.677445 -0.21407913 2.6812038 1.9987634 6.4107485 -3.611763 3.3952858 -5.6172543 -0.9802704 0.8020047 -1.4736173 -0.5973844 3.69788 4.86812 7.507985 7.8557997 3.6257348 -6.081581 -1.0869387 2.1429594 -9.3931465 5.4135494 8.444331 0.26428407 3.3646176 8.97275 -4.0666375 -3.843317 3.3158765 5.7301445 -1.5831516 2.8881207 2.0799787 11.159132 -1.2633874 -5.3917046 1.1925175 0.16483921 4.399582 8.98817 -11.675467 -4.2035093 7.3124294 -5.2069955 1.708074 2.0257869 -0.640663 -5.6495028 2.6732507 -3.1795547 2.815988 5.7905574 7.559429 10.129524 0.14037204 -7.2940874 1.8104846 -4.0297985 -5.6713634 5.072145 0.53837967 5.8160133 6.538504 -3.565804 4.8447204 2.4404788 7.6427193 -0.62530667 0.62897545 -2.2021563 -0.7332266 11.211733 5.0883965 -10.048986 -11.018092 1.5503913 0.09858596 -5.006125 1.7177861 6.1841803 3.8230662 -2.1277637 0.13693425 4.7444344 7.0071816 2.5435972 9.6745205 -1.8999244 -1.2848988 -0.5214658 1.3542743 0.726469 5.2191954 3.5977378 0.43595386 -5.400257 -0.26362947 2.464579 2.6647508 0.96858513 -5.9057035 0.9128722 0.3971553 0.9955717 1.3233222 -1.9603267 -0.78069913 3.6982052 -6.171005 1.0361576 -0.6144995 -6.653464 -1.7590431 6.8076916 -3.3096662 -3.1343193 4.5897827 -4.0321007 4.0838747 -13.865466 1.3857718 -4.433073 1.1801336 -5.3668327 6.151596 0.08630872 2.085047 -4.4293175 -3.079732 0.83504486 -0.066815995 7.5995445 0.41757444 -3.5682914 0.590411 -1.2586254 -2.136229 2.5848331 -1.1459961 3.0884972 1.793969 1.631183 -2.5066097 -3.8689704 4.8521214 4.9737334 -0.300527 -1.5790662 2.8915024 0.17284045 -2.3232584 4.6064262 -5.734667 -4.630658 -2.3032548 0.93726426 -4.603151 -0.83253294 -3.481475 3.5395796 0.28924513 1.6932533 -5.158892 6.1751676 -2.9283147 -3.1078587 -3.1137204 0.47459045 2.3460763 1.4912753 7.4200788 -3.5950172 -3.2796197 4.842219 -3.4000654 -4.6989465 -1.0298599 -1.6927309 -1.1797719 7.2068152 2.2818353 1.0831176 -0.30423552 4.99961 4.2914147 6.817957 0.90009964 5.054025 -1.2348452 1.4384801 -6.607836 3.896791 -0.92286366 4.1628513 3.9870088	(R)-2-hydroxyhexadecanoic acid is the R-enantiomer of 2-hydroxypalmitic acid. It is a conjugate acid of a (R)-2-hydroxyhexadecanoate. It is an enantiomer of a (S)-2-hydroxyhexadecanoic acid.
10548	2.6107497 3.008174 1.2291598 -0.73032737 4.7619386 -1.8799148 -1.0384852 0.46052003 -2.8091874 3.386825 6.611476 -4.923108 3.092741 6.2535143 1.0032363 -3.1104074 -0.4839388 -0.8552675 -8.59796 3.7244093 -1.9035693 -3.7632182 -2.5941057 -2.7054906 -5.135768 2.9410095 -1.559768 6.1990867 -2.8825603 -5.8371344 -1.1069928 -1.995203 -2.0016243 3.7538242 4.7564015 3.286661 -1.7324772 7.704628 1.3262707 1.8406651 -1.6423261 -0.64589334 -2.1760867 -1.0366255 -5.6892176 0.57455313 3.9495924 -2.7920074 0.69163316 -0.91294223 5.1560783 -1.9748957 3.1902232 0.8184477 4.891146 -3.7697337 0.9566835 -1.5436121 -2.7171447 -3.4402297 -0.35477367 -5.433874 2.8040545 7.341671 0.33713713 1.9451532 -0.069277555 -1.1071136 1.2792985 -1.2398026 -1.4177837 0.45980117 -3.3906474 2.8566318 1.474701 2.726877 -4.897385 2.2234414 0.04117936 2.7187703 -1.6879662 1.3025374 -0.3959769 2.6452603 -1.0373803 -0.6627302 2.6330428 1.2958106 5.876797 -0.93069893 -3.3127713 2.4708698 3.9882245 0.06717186 -2.0840573 2.1015892 4.3414497 0.0068468805 4.0783806 2.615995 1.3023148 2.5839753 0.41481882 1.5140226 -6.047586 0.5241283 1.9332588 -3.749183 1.5524765 7.8149137 -4.3513017 -1.4374814 -6.777814 -1.0071158 2.0482497 4.8425016 -0.7694801 1.4012985 2.1474633 1.5344118 4.7351356 -0.11149908 -4.094763 0.60850716 2.071472 -10.479028 7.749128 5.3583097 1.1681844 5.6329103 4.6402535 -2.4121199 -3.785696 3.9175806 2.6283019 2.2286952 2.6569204 1.9505421 6.3608875 2.8064537 -1.9657063 2.5732102 -0.59840906 1.1032205 7.3454747 -4.7630286 0.043167055 6.3383813 -3.8811278 1.8572702 1.9548278 0.30764484 -7.5872197 1.1819062 -2.7446275 2.958169 -0.24540377 5.8577714 7.474197 -2.255925 -4.02855 3.59676 -5.2710834 -2.9397564 4.311777 -1.803147 3.1877053 6.5481887 -3.272706 2.873866 4.61682 6.8237634 1.5541126 3.0002084 -0.11441329 -0.91715634 10.715578 2.3055482 -2.4479647 -3.946733 1.1789392 2.2350123 -2.3428144 -4.794744 4.1878176 1.4728649 -4.3790836 0.60953736 -0.36386982 1.0920959 4.422072 6.0039506 0.12818716 -3.061306 1.1612167 0.40159392 -0.6949959 1.3175778 0.60582185 0.6540695 -3.0141208 -2.3620918 0.5492562 1.1731876 2.235179 1.6939421 0.3497928 -1.206654 2.6166716 2.3448193 -2.6448948 -0.52015376 0.62135386 -1.138797 -1.1140475 3.378556 -1.9583343 3.0859728 5.073163 -0.42657667 -1.7051224 1.5080494 -1.8338509 0.17273018 -6.720802 -1.8871417 -2.9498084 -0.91875714 1.5522898 -0.19593278 4.7590322 3.4653528 -1.5345975 -4.2447753 1.9070717 1.6977403 4.3973455 -1.1886264 -2.159042 -0.20810583 -0.09653261 1.4455097 3.8123775 -1.7868704 1.0501286 -1.0417216 1.5531263 -1.1373534 -0.7196453 0.80612 0.19891343 3.0709095 2.4814959 -1.7681084 0.41055107 0.032372028 0.84824324 -2.3427052 -1.9734766 -2.900019 2.7128766 -1.1135092 -4.6898026 -4.2235236 6.2122035 0.3829894 2.9929519 -2.1610703 4.0787883 0.29957572 -1.0042799 -0.84738433 5.2489614 0.8325001 4.505945 1.7201531 0.12521675 -2.6669388 2.45303 -3.6815343 0.6822839 -3.2643862 -4.0841618 2.2579315 2.8259645 1.2560222 4.120856 -1.5755215 0.74486023 -0.2531256 5.1687603 3.1333163 2.4984808 -2.5913274 4.3349175 -3.7077997 -3.9349427 5.210023 0.73053896 2.9598057	Ecothiopate is the phosphorothioate obtained by formal condensation of diethyl phosphate with N,N,N-trimethyl-2-sulfanylethanaminium. An irreversible acetylcholinesterase inhibitor, its iodide salt is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a miotic. It is an organic thiophosphate, a member of phosphocholines and a quaternary ammonium ion.
56927990	2.3073084 1.9605684 -1.5227844 -3.9290695 -3.7722094 -0.8671212 -3.2283888 0.73615396 -0.2134367 4.477374 3.2094884 -3.7453334 1.4460256 6.2689943 2.343569 -0.9769073 3.6791928 -1.3501399 -4.7552214 0.40119973 -1.0481695 -4.883492 -4.222905 -2.5219076 -3.3413503 -0.0029937774 1.2339286 8.826347 -1.2684277 -3.8992324 0.7245553 -0.9464854 -1.1558652 3.1898127 6.1532264 1.7607515 -0.49257317 2.6274483 -2.4505079 -0.5423138 0.94917536 0.9765087 4.6940618 -2.8670764 -2.494651 -0.9593025 0.8404973 0.06905397 -0.5678579 3.4786317 5.110817 -3.960164 3.223204 2.4352686 1.9739143 0.7456466 0.17605737 0.7748547 -0.7017521 -2.471275 3.808852 -4.220204 -0.78566134 7.759287 -2.649928 -0.0029758513 1.4296699 0.48277822 1.4839704 -0.667665 0.007485673 1.9527862 -5.456965 -0.87878424 0.20887408 -0.39871457 -2.228429 4.419457 3.2050982 1.2779424 -2.50416 0.60643816 0.26712114 4.339444 1.5789161 -2.1962826 2.0311155 -3.5829394 5.7078156 -1.6076717 -0.099922895 0.6653098 1.6118809 0.63823235 -0.6748817 2.6527424 1.5358044 1.5236075 -1.7932606 -1.3607333 0.7968614 -3.3838828 -3.5477293 -0.5957797 0.52825934 2.3134708 -2.1106386 -2.8081799 0.3676837 2.872451 -3.246385 0.99101686 -3.2397854 -0.8571774 1.2064561 -2.49661 -0.37390548 1.0952 3.4289417 5.750894 2.7203631 1.8100305 1.9940815 1.1562963 3.0857558 -7.1872735 4.8779016 3.8627453 -1.5111784 4.102065 3.9946582 0.2019971 -6.54832 1.9506369 4.7650833 0.12793647 -0.16933343 2.2124352 7.7648773 4.8526745 -3.6928267 -0.48150027 -1.7547715 2.8677206 2.4582317 -8.91691 -1.9625753 1.329158 -5.0713816 0.75253177 -3.8481174 -1.2948747 -7.7801046 3.5920258 3.6719403 -2.3313122 2.0681605 4.8189554 4.852509 -3.1169686 -4.415666 1.3455322 -1.6847208 -4.110218 -2.3401334 0.12458349 1.5644592 3.5560367 -4.270916 -0.7435857 1.0952681 5.1954646 -0.5039287 1.4014466 -2.666618 -2.193054 3.0580397 5.828894 -2.098603 -2.021996 -0.014216036 1.8963361 -3.701631 -0.19830239 3.2458897 0.78389585 -4.340349 2.2009747 1.0473994 1.9110976 2.1839237 5.6202145 1.1437665 -3.0991766 1.3562508 -0.15016437 3.397398 -0.21408153 1.7017149 2.865815 1.0959976 0.105667375 2.1602397 4.101654 0.25158638 0.4612062 2.92299 -3.0810661 2.4745493 2.268583 -0.80553687 0.9913329 -1.9913297 -3.8402324 1.283091 0.6801504 0.77784216 0.061699256 1.5922352 -0.45042777 0.97286075 -0.008780986 -2.7045484 0.68693185 -4.2168155 -0.935381 -1.0435929 1.3257608 -0.048186183 2.8928294 0.8543422 2.0034714 0.85361 -4.300349 3.4397078 0.7927332 1.0624585 -1.2388041 -1.225259 -5.2884216 -1.9240962 1.6703606 -0.3503978 -0.70944464 -2.147531 0.25438634 -0.43192753 1.1412352 -2.731622 -0.34086716 0.73592186 1.0103309 0.27836493 0.92719525 0.8564279 0.9674938 2.6854699 -1.7944164 0.029334962 -0.6399776 -2.7186162 -1.7169707 -3.8015118 -0.056826074 -1.7502084 1.6167701 1.9505175 0.7090684 1.8176428 -0.758513 -0.85619146 -1.8685979 -1.4413667 4.4087605 1.507358 -1.3058299 0.29847866 2.8361459 1.4848264 -2.2924213 -7.3661375 2.6057324 -2.4499812 0.90916276 2.452571 -2.4281192 -3.6326969 0.57068926 4.4761 2.9263785 3.5176535 1.4952376 5.6420374 0.47347122 -2.4739044 -6.853593 1.4722637 -0.07988815 -0.076174214 3.281308	7-epi-sesquithujene is a sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2R)-6-methylhept-5-en-2-yl group attached at position 5. It has a role as a metabolite.
51399546	-0.116678804 5.916398 1.704804 -1.6378292 -1.1949332 -13.522875 -2.6720586 -0.90657926 7.20727 4.0556874 -1.0722626 -3.4506605 -6.6701937 7.2501307 3.351168 -1.6384015 5.206468 -4.896083 -14.740058 8.544705 -5.332513 -11.463655 -9.37947 -4.5836735 -7.2479753 2.2436638 1.5995789 6.781084 1.1856879 -5.660314 1.3711044 -1.7523232 1.3549392 6.8795123 13.052517 -0.7073973 -2.9580135 7.8676276 -0.555035 1.057306 -9.459556 3.1022863 2.87198 1.290069 -0.5920635 -2.4423518 0.3852298 2.0295455 -1.9190346 13.139421 7.9525223 -3.351541 7.26771 0.18121973 9.299508 1.6666446 -2.3682582 5.080254 -2.78717 0.33364004 2.7391207 -6.158512 -2.3395743 5.2676463 -3.6072319 -0.086128846 2.3481724 4.2106857 0.067378104 -5.4393945 -0.6858269 4.8549333 -6.8185334 1.464511 -0.19664176 -6.1105533 -11.53647 9.022704 0.124588065 3.9133685 -5.911181 -5.147313 -2.045667 3.6338422 4.02208 -4.6165423 6.0592237 0.25877273 7.014478 -3.4353828 -0.80946285 0.09307702 -1.1966494 2.4308486 -3.2651591 -2.0488157 3.9214814 2.1578197 -1.3562441 -3.6119266 6.4320436 -4.0163507 -10.651461 -0.39119855 8.010779 3.149548 -1.8500785 -2.8146324 -1.7382281 4.1662283 -4.682562 3.234785 3.2647815 -1.2223966 11.403934 -7.9386325 -0.8938667 2.6854029 8.367562 5.491463 6.610102 1.2350246 -7.883951 -3.2066345 5.619581 -14.387406 13.377777 4.972412 -8.368974 5.3526063 2.2277243 3.0890877 -9.76597 10.2904215 15.646662 4.5600963 5.2625227 -1.5267245 10.61555 10.305925 -5.8555765 -0.22198118 1.4310555 2.8309016 12.700764 -3.9595199 -5.067512 10.285752 -7.8245225 1.7559984 4.7109456 1.9463614 -7.54441 1.7717826 1.1821517 1.8512112 12.383574 5.4197693 11.211884 -4.058508 -13.324224 1.8330503 -4.706049 -1.2357001 0.89003825 -4.1165504 18.977957 4.884785 -8.32362 -0.11623438 3.4322171 6.051159 6.1718445 -0.29302573 -2.5080361 -0.7381747 5.6061354 9.097011 -0.6622171 0.29899603 -5.2654033 2.9484873 -8.320567 -1.2573594 0.91510147 -4.72518 -0.6350205 -3.5761452 2.6089616 1.06197 6.39863 4.139746 1.9733796 3.6680756 -0.675862 3.6021993 3.366342 0.43126535 2.375737 2.4322152 0.19443311 -1.7665254 3.6821494 10.794842 3.8525276 0.4186979 0.047878414 0.5086808 0.74284506 7.21964 1.3755133 -1.6730676 -4.814657 -3.9442701 -1.6888852 5.133779 -2.1206172 -0.8747228 1.5710961 -4.2381124 0.27625126 -3.8319182 -0.9909445 5.281773 -3.0255547 -7.6510477 -5.3294044 0.82357687 1.6721047 2.1863034 0.884104 1.7855002 3.7038193 0.78927815 -0.45436937 0.8902485 6.57184 0.16810574 -7.4591722 -4.3359675 -2.9877155 -3.4303236 -3.6884336 0.05465351 3.8081534 -0.4071744 1.8263022 -1.4740057 -2.304431 -4.7170486 4.4467325 2.7266145 -4.6026626 4.7439995 4.076404 7.4904966 2.4199884 -10.089343 -3.0019803 2.021109 -6.1440578 -2.8929646 0.21132612 -1.5949531 -2.4080167 -3.2561061 2.997537 2.229955 6.5944004 0.03834675 -0.04670115 -1.1164235 0.73518175 4.185018 10.6281805 5.361689 0.1981634 -3.8642862 1.6434301 1.4637008 -3.4812756 -3.32871 1.2291213 1.1650358 5.4238796 -7.781319 -6.2214355 -3.6684442 8.881009 2.4661012 2.635917 -2.849364 13.469632 -0.99863595 1.8809037 -11.808226 0.6677555 -4.3518057 4.228786 5.580895	7-deoxyloganate is a monocarboxylic acid anion that is the conjugate base of 7-deoxyloganic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-deoxyloganic acid.
6991967	0.6314749 1.6440313 4.063581 -4.074357 -0.5864562 -7.6629224 -0.024165109 1.5589777 -2.7329042 2.7447135 5.946979 -4.173378 0.7911894 -2.731411 -1.7666278 -3.4289622 -5.4749875 0.7101177 -2.88451 1.9807814 -7.412906 -4.239071 -6.7250094 -6.47097 -0.10625225 4.8250012 2.8482873 2.4900515 -1.7628342 -3.7803202 -2.7145796 -6.402664 -0.7502916 4.395959 3.3298426 1.8098303 -2.480445 3.4342763 2.7198133 6.3118205 -1.8170112 -6.852538 0.9670895 3.2430816 -4.03016 1.6791651 1.8014659 0.47024226 -4.2620554 3.5776274 7.5831304 0.11466089 3.2955883 3.7420793 3.4222093 -1.1499398 3.5227253 -0.6139161 -1.9771409 0.35317683 -1.039089 -3.0669696 0.81585646 3.6677935 -3.8200393 2.5059533 1.3184565 -0.4155801 -0.23538357 -0.3193903 2.0607433 3.1582432 -2.515508 -2.2338967 -4.544363 0.30554116 -3.9413028 -1.6733981 -2.6063848 3.6039069 -4.2565217 -1.9721503 -0.60004395 1.9136324 2.2169175 -3.1056151 0.16400778 4.8606353 -2.192863 3.9065413 -0.725949 2.9666343 -1.447542 1.8669704 -5.1365347 0.31611013 0.37028283 -1.1679893 -2.880362 0.24094023 1.6979201 2.6164186 -2.3938456 -1.5418694 -1.736512 -1.6169312 0.20616958 -1.0645901 -1.0057719 2.7412145 -1.7996985 -4.000792 -2.9423926 1.6807275 1.3687842 -0.5487025 1.0085117 -1.1865748 4.566762 2.1162982 3.949191 -0.8578764 -3.7772245 -2.2497985 0.8566892 -4.2416086 6.8366213 4.982256 -0.17322801 -0.85449076 5.4978986 -0.0973223 -2.7995834 2.9578955 1.8687956 0.2985184 0.57605314 -0.57565033 6.245411 0.036836267 -0.56656927 -0.1217001 3.882578 7.2937365 7.2131143 -2.7716968 1.5326729 4.501803 -1.2049327 1.5187517 -0.20215863 2.8417926 -4.522854 -1.6859239 1.6234012 -0.19210884 2.2804956 2.0879767 1.7287395 -0.5446586 -5.4458156 3.0178099 -0.29383957 -5.134081 1.1075875 -7.3608723 4.6599455 2.6386962 -4.24076 3.1875005 -1.6470261 2.2835374 -0.30523032 -2.1967912 1.5348713 -2.1696618 7.208826 1.709382 -1.4309944 -7.3822484 5.4790096 1.7179158 -2.7107258 0.59403956 1.566015 0.5843054 -4.564141 -0.5634988 3.749309 3.9697857 5.1802163 7.505171 -0.55156493 -3.2162573 -7.1594267 1.650226 -1.3285624 1.5317142 3.3821545 -1.2666054 -5.405404 -1.1408457 1.4013608 3.4309633 -1.0796076 -0.65086454 2.4176686 -0.24590245 2.456709 1.7338574 -1.9897527 -0.453587 -0.85795295 0.09677574 2.4286618 1.8543147 -4.9667406 -1.474391 1.4747326 1.5535477 0.8105707 4.135948 -1.5378025 1.914992 -7.671723 -1.0644208 -1.4928706 -1.5697217 -4.453382 4.586559 -0.9033952 4.877245 -3.267589 -2.6111166 4.2560544 -0.43655655 4.3329844 -1.0323396 0.48140633 1.4503386 4.7212033 0.5045606 -0.84081537 -3.438157 1.0611074 -2.9876196 -0.32162288 0.7867719 -5.6488857 3.038705 4.721825 2.5710745 0.17809026 3.0848196 -1.6664443 0.018451624 4.536288 -7.2902856 2.575308 -0.5365769 2.5450585 -2.8189645 0.6682241 -1.542156 2.581204 1.98742 5.8857136 1.7129772 9.178191 -0.4202004 -1.8450694 0.8256777 4.6117783 5.9058332 6.5664654 -0.6659596 2.9040203 0.22492193 -3.1002607 -3.6526468 -1.7636135 -1.4812342 -4.5661726 -0.22057346 5.5354137 1.2785063 -0.60080993 1.118669 4.411068 0.11453169 10.7000885 2.749149 2.2749846 -4.01155 0.1568043 -3.2775133 -1.304837 0.08394122 5.841861 -0.30499274	D-cystine zwitterion is a cysteine zwitterion derived from D-cysteine by transfer of a proton from each of the carboxy groups to the amino groups. It is an enantiomer of a L-cystine zwitterion. It is a tautomer of a D-cystine.
3037598	-0.15584205 12.404037 0.5425157 -5.0636725 1.5777414 -17.656364 -3.261981 7.7168717 5.6250052 4.2003665 7.240717 -12.173126 -3.2807505 8.2115 4.2998333 -3.3328993 2.5192387 -2.954269 -21.435017 9.887801 -11.707835 -10.557176 -12.883639 -6.616137 -10.020691 1.4485822 0.99605066 7.2326193 -0.9942686 -8.887391 3.0539148 0.9704743 3.5241616 7.266307 12.150744 3.787919 1.1020297 7.9647937 3.4213452 0.36448863 -7.93416 3.0406635 -4.3603616 -2.6504881 -8.80398 -0.5601955 4.308368 1.2714467 -1.2979798 9.669006 10.823363 -0.40475506 5.449568 7.2163796 10.873129 -1.6582338 0.84032464 1.913784 -5.158604 -6.307673 2.08212 -6.8624725 6.692769 6.4121556 -7.4321756 2.214255 4.514609 3.3371592 1.0547569 1.5123916 0.34583506 4.6776156 -11.604315 1.3286347 -2.7171495 1.2599136 -11.668981 7.247878 2.4097886 6.865505 -5.616588 -6.1015344 -0.80297375 6.994347 1.198037 -2.0229044 6.8059034 3.1134763 9.155292 -6.1819096 -3.6947558 -4.65458 1.2748296 1.9193567 -1.9351046 0.9702383 6.8332686 -0.075651646 -2.5331562 -0.7268406 4.1905937 0.96054924 -10.893687 -2.0330412 4.7988315 -3.6502833 -0.16262701 0.44631708 1.2696341 9.756915 -8.160018 -3.0894465 -4.1450167 -2.1645663 9.740713 -5.323797 -0.48618853 5.026335 10.182684 9.155373 9.212427 -1.5517625 -16.098366 -0.7909212 9.349302 -10.695011 20.171762 9.892999 -5.037923 7.5905833 6.0066795 4.141775 -12.651309 12.527108 19.563744 1.1113486 3.044946 -3.537359 16.685938 10.517927 -0.016393136 -3.4912033 3.2041693 8.863968 16.310543 -11.734283 -5.8409 13.7639675 -13.627999 1.1793581 9.651846 -0.44972897 -15.930325 2.762728 -1.2571008 1.1153985 13.792625 8.814503 12.954111 -7.469958 -8.690514 -0.3593289 -12.81626 -4.9968224 3.1168046 -10.015001 23.704796 5.6383414 -6.2251487 -2.5481224 1.9459497 3.2582884 10.47771 -4.8898335 0.75619185 -2.8608418 10.270236 5.5473714 -0.9634374 -1.4400587 0.046776444 -1.3179967 -4.0516157 0.0028956495 9.851838 -0.44932193 -0.79815567 -2.4234178 -0.069001555 -2.1428225 12.602067 2.55631 2.0781908 -3.9011095 -2.3887208 2.6516771 0.651353 -2.4807532 -0.7943452 -2.5890446 -0.64432454 -4.5604744 6.5188146 9.660696 1.0831813 2.762941 3.2325428 -2.576655 7.242672 8.496489 4.762175 2.9982407 -1.167272 6.41331 1.3990626 9.873618 -2.2229714 4.788053 4.573959 -1.9620008 -1.544135 -10.409988 -6.27388 3.8179002 -7.4433684 -5.951741 -2.5363066 -1.1810968 1.178425 -1.3200353 -1.9052589 6.708867 -2.8880155 -1.1577244 -0.4267123 1.6928916 7.6001477 -0.42050582 -3.7156286 -3.2799544 0.619056 -3.914083 -4.5071797 -1.4756658 7.4028845 -1.1601322 -0.030029088 -5.6124883 -3.7710648 -2.9330318 8.176462 5.8153143 3.2386587 1.7308669 -1.8018076 5.68645 1.4391106 -12.003374 -2.5138278 -1.1735322 -4.349187 -5.307241 -1.0419847 4.52576 -0.4852721 -1.3444349 4.245953 3.2948563 3.6894538 -2.3745637 1.6767988 3.3210623 5.1654773 -0.1917752 16.203558 2.3920376 1.3227102 -5.236812 -0.5016917 2.817327 -0.039474994 -4.0061765 -0.48663694 2.4364302 7.0565133 -8.2435255 -1.2827076 -4.6231284 5.4481277 -4.3437467 8.509767 -4.314471 10.061321 -6.549695 -0.50965273 -9.640317 -3.4809356 1.5546999 3.7302077 3.8067002	N(6)-L-threonylcarbamoyladenine 5'-monophosphate is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of adenine 5'-monophosphate. It is a member of ureas, a nucleotide-amino acid and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.
135476785	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Copernicium atom is a zinc group element atom with a symbol Cn and atomic number 112. All its isotopes are intensely radioactive. Prior to its discovery, it had the placeholder name ununbium (in accordance with IUPAC recommendations). Following its discovery (in Darmstadt, 1996) and subsequent confirmation, the name copernicium was adopted in 2010.
46878555	4.7806115 10.871701 -3.349038 -8.212743 -2.6838243 -8.676412 -13.040587 5.1269956 -8.5734215 5.6421404 13.851743 -12.093087 0.76138175 9.512286 0.7043959 -3.6973386 9.449045 2.6432905 -13.301023 9.4440155 -6.4154983 -1.427508 -6.232205 -15.478982 -6.361356 -0.6057385 3.5985794 17.732498 -7.8042 -8.873437 -1.4340693 -0.8603204 0.60796505 10.888647 8.69022 5.7486916 5.2539334 6.9667807 0.05118711 1.637964 -5.320549 2.0564253 2.3838966 -2.4552524 -7.194507 2.4536576 5.532801 -6.4010596 -1.5349644 1.7097639 9.031943 1.0002209 -0.3155102 2.8105512 -3.2688718 0.14497791 -3.6876042 0.6741111 -5.1232615 -4.2371144 4.2499003 -4.135618 0.18876149 10.850861 -4.2286325 2.626646 0.012065053 1.9611878 4.480931 -0.07437155 3.987469 3.0185492 -7.412799 -1.401643 -3.7198632 -2.604936 -7.5458956 13.583989 9.593017 11.080877 -6.54755 -8.661792 -0.72438204 8.996816 1.0753762 -7.289533 -5.490283 0.21765101 15.058055 -6.4594445 -2.5256476 -4.6790476 1.62647 4.1261444 -4.9376183 5.4686904 -4.0492043 -5.0232177 -6.866135 4.4335294 1.032751 -7.1156483 -9.505986 -4.4042287 -0.20057097 4.155171 -1.0115887 -4.109211 -1.8695881 7.960981 -2.056758 -3.29912 -10.393185 -6.5083184 12.868515 -7.485901 -2.6246092 9.601968 5.9082303 11.414164 4.7775564 -2.6134975 -4.0887413 -1.069088 8.483882 -11.569693 14.359442 12.24708 -1.9858944 5.82514 5.244333 -3.477752 -18.419533 10.299015 12.437582 3.517048 2.0162039 -2.59059 12.599319 8.4620285 -1.4460471 1.1507393 1.3197856 6.754132 12.54694 -13.421312 -10.643818 12.533393 -5.775836 2.5945573 4.0480337 -3.0005224 -9.108833 1.710808 -0.54212934 -0.1277658 4.251515 6.8100686 11.825874 -8.076661 -10.394359 -0.5172514 -9.260977 -5.8457613 2.7579756 -9.20988 17.553053 11.021927 -6.3735495 -1.349432 0.19920789 4.6470656 7.374818 0.16221526 0.27363098 -0.9990239 9.113447 5.4908485 -9.116201 -2.6036541 9.349288 -4.4932365 -10.654761 0.6422037 8.156812 0.7719235 -6.723282 4.1092095 -3.6633751 3.2065163 13.744853 2.713812 4.6498966 -3.0586085 -3.4632316 2.594186 6.0359387 -2.5907829 3.1875868 2.3405967 2.166333 -2.8768263 0.5455688 5.043568 0.32771885 1.8365849 6.405689 -5.1542587 6.252638 4.203413 -0.61027396 4.0107355 5.0489087 0.7164557 11.142882 0.13012612 -1.4449397 -6.57019 -0.8603578 0.34949654 5.2635794 -3.342484 -11.933671 -1.8182496 -12.187778 2.6596222 -1.4818319 -0.2509214 0.013989866 1.9246142 -0.10996927 5.563538 -0.76645964 -3.2662427 -0.8618725 -0.2660364 1.6126401 -0.71043795 -5.146639 -3.486173 -0.45597667 -7.8275867 -7.592958 -0.7568319 -1.6407398 -2.7542317 2.4449134 2.319153 -8.388563 3.0914683 11.112002 6.501458 5.9043555 -0.4978188 -5.7540035 -0.9931433 8.961397 -8.222014 -0.20356023 -11.109806 -1.4092765 -5.071839 -8.9358635 0.88296217 -5.8860774 1.3338977 2.72054 -1.679062 3.960886 1.3566003 -0.639863 -2.3221974 4.144533 9.942789 10.325987 0.20076476 -3.5495443 -2.0905616 -6.584003 -3.2834973 -13.017174 0.99042416 -3.7762074 3.0919 2.120019 -0.8080087 4.115884 -3.618352 2.9395826 1.3232081 4.3902197 -3.0872588 9.811349 -5.7048283 1.2764426 -9.207106 0.18884128 0.79851735 3.1238947 7.315656	Emedastine difumarate is the fumaric acid salt of emedastine containing two molecules of fumaric acid for each molecule of emedastine. A relatively selective histamine H1 antagonist, it is used for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has a role as a H1-receptor antagonist, an anti-allergic agent and an antipruritic drug. It contains an emedastine.
86308138	0.0040585063 1.4786081 1.9565455 -4.2865095 0.7281986 -6.6708937 -1.2255949 4.807862 -2.0130303 3.831936 5.9963894 -4.876656 -0.62899274 -2.5749223 -0.06965424 -5.9562464 -3.5583858 -0.20908535 -4.5293736 2.0379598 -8.315734 -5.4559736 -4.6916785 -6.755526 -0.32613724 3.5135844 4.0187764 2.0080209 -4.4275303 -4.602924 -3.1483326 -5.4560175 -0.99006295 5.2663875 1.9536923 3.1856723 -0.7791322 5.697821 -0.6373716 5.092872 -3.053132 -4.772828 1.3269216 1.4498019 -5.8937597 2.217697 1.7777414 0.19217966 -4.498924 4.3583174 5.15876 1.6453722 4.0554767 4.0688953 1.4587228 -0.20665982 1.1740551 -0.08389081 -1.8955748 -1.6472644 1.684308 -0.73025256 1.6937892 0.44777307 -2.6936946 1.4588037 2.5228395 -0.29342633 1.8561429 -0.046053693 1.9830794 1.1935207 -2.6058683 -0.25894895 -3.4865882 -2.309442 -3.71219 1.2648693 1.8390765 4.6379247 -2.2600744 -5.0293074 -2.7659044 2.5694265 1.8394594 -2.3380556 -1.5941148 4.6824927 2.5528126 2.1727166 -0.012272447 2.3286073 -2.10497 2.7244108 -2.5401123 1.5227242 3.6084344 -2.0504782 -2.508379 2.118583 -0.96066946 2.5663466 -4.247878 -0.36760458 -1.831307 -0.5534482 -1.4663264 -2.8350227 1.0111967 3.4001198 -6.94993 -1.1668403 -2.320734 -0.3267357 3.213537 0.07710251 1.2702289 0.52051806 0.08973777 6.4562774 5.805932 -0.7237449 -4.764774 -3.089822 1.2594181 -4.0121737 5.8835783 3.6437957 1.0894744 2.3742194 6.0051594 -1.7554169 -2.0968237 2.9882133 1.7375205 -1.0105541 2.8644233 -1.9773026 7.7614064 0.40919432 -2.0697606 -0.7297885 2.6451154 5.1210027 6.825071 -4.097452 -1.1262151 4.878569 -1.4552321 0.5348463 1.9599377 -0.90489864 -1.5230364 -1.8889396 0.3896697 -0.33532447 4.9444647 1.77902 4.13842 0.045263514 -5.023136 1.3481559 -3.174168 -2.5981145 2.949576 -5.563586 3.490051 1.3776066 -6.169289 2.1516366 1.572888 3.3011541 0.9515554 -0.95677364 0.43230677 -0.85400164 7.2834578 5.4232316 -3.6336584 -7.4787273 4.5310364 3.2086334 -3.832076 1.982925 2.573663 2.2037504 -1.8585045 1.4489719 1.9612905 3.6867797 5.361811 8.2713 0.45856404 -0.033235036 -5.0696216 -0.20066741 2.500627 2.9407098 0.5327343 -1.115402 -5.2491813 -3.8351727 3.7906864 5.660836 -0.48563862 -0.3607398 1.7314149 1.6239988 2.4009235 4.80423 -2.3490844 -0.15672044 -0.84617364 -1.0822612 2.9348865 -0.3235862 -4.082644 -2.6631088 0.32498342 0.18779658 -0.40874124 3.6186798 -4.0805817 2.0795488 -5.200905 -2.3539538 -0.49795467 2.484579 -2.2900295 2.954579 -2.179709 3.9073792 -4.06067 -1.425835 3.1819365 -0.28508183 4.313778 -0.51119554 -0.6284647 0.48814702 3.2681878 0.016480617 -1.5819111 -1.5526199 1.1729656 -1.2602638 2.39335 -0.163986 -3.9862523 2.1033294 4.8195477 2.7238858 1.454976 1.8857636 -3.8885221 -1.1982868 3.7569132 -4.596852 1.2463759 -2.6682532 2.788033 -4.281324 1.510056 0.29678822 1.5236776 -0.12318951 2.328811 2.6146333 5.7174835 -0.48330063 -1.3137467 0.18115854 3.6858513 5.8837476 6.334388 -0.3498074 0.85516477 -1.145905 -0.25118098 -2.6127794 -3.6373 -0.43442577 -3.0841174 -0.012307425 8.222167 -1.8174944 1.2745547 0.84910065 5.4985523 0.48612022 10.419892 -0.15765172 3.7800057 -1.6734854 -0.3807026 -4.691251 -0.24261694 1.1052368 6.116361 2.5754347	Glutaurine(1-) is an organosulfonate oxoanion resulting from the deprotonation of the sulfonic acid moiety of glutaurine zwitterion. The major species at pH 7.3. It has a role as an anticonvulsant, an anxiolytic drug and a hormone. It is a conjugate base of a glutaurine zwitterion.
11824478	-3.1463351 5.275199 0.36044097 -2.5286083 -0.2549903 -9.815886 -7.2564063 -0.60687286 -1.9327016 4.124062 10.897194 -10.297699 1.0592414 12.993115 7.834267 0.29920462 5.597432 0.6735227 -13.524896 7.731468 -2.5811546 -4.161806 -0.027410328 -7.845716 -2.5431252 2.0023034 0.6877204 12.817245 -1.9281908 -2.5973978 3.4977703 -3.7130861 4.1364193 5.533441 4.8082013 3.5880132 1.0735675 4.1319427 0.65637445 -2.4463944 -2.2879372 1.8537688 -1.0851814 -6.8225255 3.5987053 -6.6014028 6.653509 -4.753207 2.9826486 6.634547 6.377597 -2.140706 5.0384793 2.7619734 1.0924411 1.2384152 -6.7050185 -0.97659117 -2.7554965 -3.096005 -3.8952427 -2.619856 -4.478039 6.1158743 1.4915421 -4.388171 2.0110655 1.46034 1.2872744 -0.46059388 2.493531 0.01670926 -1.5558672 1.9555571 -1.3604083 -4.0473504 -9.96932 13.3198595 8.058411 6.612159 1.3056098 -3.8498614 -0.12629965 -0.04359541 2.0794172 -1.9283041 -2.4920676 -4.5623336 12.697922 -4.794668 -1.4386525 -5.0691686 2.5083585 -1.0706055 1.893088 0.6930244 2.631197 2.2582002 -3.2366428 -0.662261 2.0963566 -7.6189003 -8.48536 -1.6768161 3.4184866 4.532432 0.018089697 -6.215288 4.7185054 1.8626999 -4.1452775 -1.0944955 -4.7184715 -4.1957064 8.933578 -4.3572116 -0.4638158 1.0124302 2.7583227 6.7059183 7.3812695 0.69831264 -3.7315521 -0.618932 9.731783 -12.765806 8.246183 6.5935917 -6.5444818 4.794455 2.178926 0.3154004 -9.390049 1.9197986 11.315632 6.3818135 -0.13440387 -3.1746507 6.245386 9.213477 -5.857755 0.14825428 -0.016169578 3.6139114 11.7274475 -10.777907 -3.3129098 3.1313698 -8.2831 3.1133208 7.4450455 -2.4667826 -15.462497 3.5432677 -2.1393464 4.37008 7.3490634 2.0535238 5.6570115 -8.477164 -7.7440324 1.2381512 -1.8358656 -3.5362644 9.908078 -1.2007989 11.5656185 7.79374 -4.875832 -3.1886063 0.91310966 4.1166344 6.37356 -2.140349 1.3471614 -1.672166 5.0434675 4.33142 -5.130048 2.1251178 2.3017337 -0.7506227 -9.300893 -4.710216 4.372279 -3.500399 -4.783421 0.47944665 0.7280934 1.7685984 2.854825 -0.57434523 1.9720502 1.2253652 -3.8346086 2.2069068 5.145457 -3.6418195 1.7725604 1.0146319 4.914455 -5.238881 3.8722456 5.001296 1.9241127 -1.6004713 -3.0014293 -3.3466444 4.849406 2.8252301 -2.1936789 5.18497 1.5585504 -5.5177827 3.1869502 1.1833721 -0.05507969 3.0158625 1.3372707 -4.2308598 4.568566 -7.0924983 -6.8972597 1.395333 -7.2223973 -2.9877667 3.7907023 -1.3301288 0.65393126 -2.7771385 6.1242332 9.577719 2.1887755 -2.9664886 -3.1121902 -0.6416194 -1.3453257 0.63372326 -4.076569 -3.6794465 -1.0850415 -6.240159 -3.4323637 -0.87503505 2.5224113 0.563658 1.0302703 -0.6329683 -3.0149875 2.584899 2.26359 7.89409 3.2682328 1.3197392 -1.4427449 -1.7463582 3.6113458 -7.679831 -2.4569645 -4.7232676 -2.3687081 -7.6128554 -4.605142 2.1734061 -6.986103 0.26462495 0.63431215 1.1653807 1.9325114 3.4614844 1.3218598 -4.773253 0.4214769 7.809735 9.273888 0.58649087 4.4708176 5.7837834 4.322007 -0.28655922 -11.820634 -3.946082 -7.283106 6.7761264 8.670204 -5.035027 2.9797158 -1.1976805 8.800195 2.413467 -0.351369 0.82516706 9.714476 -1.8208212 4.2054086 -5.752198 1.3380702 -2.9989405 3.5408378 6.97041	(+)-dehydrodiconiferyl alcohol is a dehydrodiconiferyl alcohol that has (2S,3R)-configuration. A natural product isolated from several plant species including Allium sativum and Codonopsis pilosula. It has a role as an antioxidant and a plant metabolite. It is an enantiomer of a (-)-dehydrodiconiferyl alcohol.
138911166	0.50200355 2.7405455 2.6706657 -5.4895687 -3.2237785 -8.625139 0.4439702 1.9453278 -2.2040632 2.5860145 4.2634854 -3.4446886 0.8724062 -3.0763297 -2.1036007 -4.5799074 -2.1903913 -1.109007 -3.9206479 2.6555207 -6.5099926 -5.985626 -4.677287 -5.8880196 -1.8808224 2.2802954 4.5237045 4.0003176 -1.8131137 -6.2694306 -3.2077057 -6.4938807 -0.054545112 4.6610765 3.1245487 2.920691 -1.3482673 4.5194845 1.5984455 9.013123 -2.4076362 -1.4938433 1.398418 1.461857 -5.386161 1.1511383 0.8036989 0.87300926 -3.968954 3.2139938 7.730537 1.1186434 2.873022 5.116615 5.4919696 -0.08286441 3.8600316 -0.075950526 -1.815365 -0.72047096 0.85344636 -2.6543982 1.9959722 2.390713 -4.541652 3.7539904 4.065293 0.5781528 1.3319623 -1.0038991 3.1485975 4.555556 -6.1761622 -2.0744889 -5.6072435 -0.88448215 -4.9444094 -2.3233037 -1.5218673 2.7756743 -5.919311 -4.9532332 -2.8639302 2.415264 3.4037867 -3.4490802 -1.6284791 5.197476 -0.2173791 2.4451659 -1.7350584 2.2121944 -1.6449338 4.024557 -3.7606685 1.4706525 2.179295 -1.7947534 -3.6019535 -0.5433997 3.3474834 0.35300353 -3.422929 -3.888366 -3.2477758 -2.5305092 -2.369946 -1.4688225 -0.50088763 4.225503 -3.2549171 -3.1568878 -4.562722 0.95588785 1.6771098 -1.198387 2.4066896 1.1362534 3.203598 3.2436326 3.8241737 -1.9251926 -2.4208128 -2.4339359 1.5533918 -4.3721766 7.866601 7.591274 -0.6981916 1.0703129 5.759413 0.7924119 -5.4281178 4.7084455 3.8189075 -0.18525884 -0.5133663 -1.3556206 10.267285 0.5149949 -0.24193327 -1.3633043 1.1597443 6.9122424 8.027465 -6.4675384 0.48122835 4.2887506 -1.089231 0.42550588 -0.16387942 0.89719814 -5.266313 -0.6286589 1.3002748 -0.74679655 4.8576164 2.0199106 4.4464707 -1.3984005 -8.817896 2.5311759 -1.145531 -5.846656 0.8459134 -8.007116 6.358797 3.7204468 -5.2230086 2.3163836 -1.2210969 3.5926542 1.6251262 1.3414376 0.6847111 -2.4480522 7.8993053 6.0876207 -2.2247012 -8.106939 5.676606 -0.5147993 -4.0051303 2.9358113 1.498628 0.5563448 -4.973182 1.793905 3.2136807 4.1381516 7.11123 6.8558 1.6499251 -2.2155766 -4.9226418 1.2544408 2.7455933 2.226554 1.5034225 -2.8779867 -5.999608 -2.022781 1.9038854 5.641409 -1.1693449 -1.4339448 4.148148 1.4911563 3.9870148 2.9170306 -0.94438237 -0.68822485 0.17444098 -0.23404706 3.9001462 1.4165591 -6.159794 -2.4466836 2.2263932 2.3300028 0.7823661 3.4614854 -4.2458253 3.1559782 -7.68998 0.007048346 0.12163016 1.1979179 -5.33125 2.7961886 0.09726967 3.1259487 -5.227453 -2.70897 3.4674182 0.8322341 4.1314125 -2.1505606 -1.6478842 0.4316529 4.995577 0.955338 -1.3499849 -3.383427 2.777568 -3.3489895 0.5223371 1.3863767 -4.201339 0.72415197 6.201778 3.3401577 -1.0303736 3.2395804 -2.4404259 -0.24467686 6.0136986 -3.3505154 1.4745932 -1.7432814 3.1148062 -5.036647 0.47616935 -1.0660541 0.22273493 2.3791997 2.3511803 2.2807128 6.6947923 -3.34512 -1.8087449 1.507243 6.3237777 7.5071397 5.8962193 -0.13986664 2.3886793 -0.52531755 -3.0059724 -1.573828 -3.9655814 0.40305224 -1.8423009 -0.09620629 5.130594 0.27124107 1.2759619 0.098124646 2.788071 -1.0891969 12.153706 1.1188518 4.046794 -4.4002023 -0.8713445 -5.311555 -1.6473855 0.4396867 6.760268 1.085407	N-acetyl-S-(2-succino)-L-cysteine(3-) is a tricarboxylic acid trianion resulting from the deprotonation of all three hydroxy groups of N-acetyl-S-(2-succino)-L-cysteine. The major species at pH 7.3. It is a conjugate base of a N-acetyl-S-(2-succino)-L-cysteine.
24778751	7.860547 12.281355 5.5544057 -15.25474 6.8196836 -11.999296 -6.93654 12.594138 -11.509547 9.886656 17.387917 -16.741346 5.6974545 -1.733734 -1.8295392 -11.042202 -1.3510766 14.447983 -25.289942 -0.08414283 -10.185962 -9.147145 -0.18635035 -26.354246 -10.276212 17.107315 -0.23610958 23.9553 -14.119429 -15.365497 1.0307848 -12.232218 -4.4183803 12.358584 20.255463 14.718992 -9.484029 33.61769 -4.0052643 14.650109 -5.357627 -19.302912 -4.4524484 -8.140717 -24.92115 2.6232479 -1.5011448 5.434753 -2.366322 10.2851095 19.629152 6.6231523 16.413162 10.241488 13.38859 -18.771687 1.7492268 -3.2577872 -1.614879 -9.9455185 -2.3929865 -24.445202 2.857497 28.707554 12.272323 3.4773953 0.57203126 -4.8095493 12.405158 -8.5468025 0.32248715 -1.8190331 -12.857485 14.096253 -3.5929704 4.4185324 -8.572957 15.013612 5.4851937 6.4745197 -14.25794 -2.3633652 0.7614911 15.716612 3.198482 -0.4344372 9.632564 8.425314 29.238676 -14.618084 3.3920395 13.361196 17.193523 -4.793338 -2.9402106 -1.3191178 8.221794 -0.9456503 14.384372 16.292828 13.286877 10.736873 -10.465878 -1.5477906 -24.117731 10.70046 4.192528 -2.7535443 11.257212 23.979944 -13.343882 9.603958 -23.205467 -4.432926 5.5105925 5.637097 -6.9644184 8.866201 14.41835 20.572649 30.129187 5.6298614 -13.591485 0.06943887 11.518104 -43.494083 21.760159 29.983196 1.6522427 20.422617 26.309069 -17.75722 -10.646919 10.188569 17.984077 -4.060068 11.576609 6.4764576 32.317917 3.0120425 -15.19479 3.4339387 0.961831 10.39048 27.585909 -36.169804 -8.273553 27.859602 -21.907066 1.8735018 7.6121283 0.08904284 -21.47579 5.401816 -11.855643 10.571253 11.222021 26.131266 37.268482 -3.7476332 -24.257961 9.7624655 -14.595345 -17.411083 20.398125 0.2896775 12.313504 24.422153 -12.605146 18.299704 14.053695 23.160145 -2.2104979 4.47162 -5.3112154 -1.671421 35.9929 10.673373 -24.974129 -27.452084 2.9745803 5.25886 -11.697467 -2.2393916 16.891296 10.504015 -7.67822 2.765046 10.604884 18.832415 7.737708 33.216362 -4.5165987 -3.5400035 -0.17141943 2.9948547 4.548126 15.618011 10.309231 5.1644745 -16.961563 -2.1704557 8.216975 6.8430476 7.7669907 -13.765512 1.9810866 -1.2417228 3.4032185 3.4432638 -12.109711 -1.7275363 10.55467 -21.320341 -1.2598478 -2.1641908 -11.813139 -2.4594579 24.432846 -7.691627 -8.5028715 15.969549 -13.798728 9.879778 -41.420944 3.0894086 -13.833787 -0.44245476 -11.64741 15.011175 5.759861 7.752317 -11.288804 -13.665329 4.96481 1.7356346 28.467314 -2.3325071 -13.192807 -1.2648759 -2.8005974 -4.6036186 8.320367 -8.294188 7.7260146 8.057485 3.5310502 -3.60165 -7.3405313 19.801983 12.687291 0.6316025 -0.44758266 2.9038596 4.5718064 -6.178974 14.857083 -17.620607 -15.678496 -11.263849 7.065294 -13.453431 -2.2865627 -12.15007 17.511295 -0.13520259 2.810789 -14.107244 17.610912 -8.310688 -13.170613 -6.8517017 6.543318 4.8171787 4.593204 28.984463 -8.086874 -11.810813 17.011406 -10.634639 -9.541243 -2.0545955 -10.643684 -4.240893 19.649702 10.600609 6.410523 -6.916969 13.969066 12.226911 20.085726 7.5804358 14.035782 -3.277758 12.7677355 -15.020748 7.560223 4.0817127 8.887898 12.635507	1-hexadecanoyl-2-[(5Z,9Z)-hexacosadienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:2 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (5Z,9Z)-hexacosadienoyl respectively. It derives from a hexadecanoic acid and a (5Z,9Z)-5,9-hexacosadienoic acid.
131708328	-10.858182 22.73774 5.14408 -0.40495196 2.7998407 -77.02927 7.580697 4.0828032 37.645317 14.811438 2.0075932 -19.862253 -34.274426 20.010021 24.533583 -16.034893 12.56701 -27.922445 -76.51953 41.90858 -32.119446 -48.226223 -31.935057 -19.901426 -25.101585 7.467689 8.967384 18.90046 -4.596085 -15.945479 0.59648997 -2.133075 10.26397 39.244713 50.481293 8.7148 -16.723896 35.161324 7.4963455 1.2467682 -34.783066 13.480458 -2.0494006 7.9494953 -13.691933 -0.856603 3.2346332 14.355007 -10.54665 70.11889 23.388847 0.13085593 36.65098 12.232609 45.096462 12.103293 -21.617395 32.716003 -14.718363 -9.561085 21.818384 -24.755259 2.0834439 15.5863085 -30.061628 1.9245541 17.043991 20.264345 1.2425922 -20.50154 8.817455 9.64745 -31.584003 10.485579 -4.185225 -31.844095 -59.696556 41.408318 9.025374 20.286152 -24.939882 -29.526606 -16.714624 16.475946 19.108927 -13.355523 14.111138 13.617491 28.128914 -8.862789 -1.4878871 -5.9076953 -10.855456 16.23421 -7.028993 -15.756107 34.907482 1.0846987 -3.2601666 -7.990113 19.829918 -3.8533835 -50.988754 2.597557 33.939938 12.139012 -13.3173 -0.7361436 5.975627 12.431732 -38.47794 21.906094 16.381008 -9.621488 43.884155 -29.765493 -9.924419 20.980139 31.739904 38.22124 36.839615 10.937763 -40.191185 -26.62187 29.899097 -57.64399 59.421383 21.472054 -42.044334 26.996061 3.543985 12.071752 -35.704155 55.095257 69.896095 12.730614 22.354746 -17.605307 49.84861 45.47184 -29.559696 -6.2327347 13.576651 14.165277 77.34052 -25.075962 -30.389883 51.754433 -35.916393 3.9658632 34.079872 2.790381 -19.23438 5.0258684 0.5679203 20.30333 63.32492 23.321096 58.40141 -13.0654125 -58.00074 2.4088607 -31.334118 7.355534 20.015415 -14.297245 92.16252 22.87537 -43.417408 -9.773601 29.324625 32.695686 31.938736 -5.65575 -10.320575 6.1726213 47.266968 46.515682 -12.5520935 -6.8184886 -31.369326 15.338248 -38.004627 1.3335606 5.842537 -4.0247397 7.723784 -24.517143 17.721355 -1.2500015 27.292723 20.635836 17.842018 27.612194 -1.135355 15.571425 18.934364 3.633013 4.6793947 2.230111 -4.0260854 -16.615925 26.90184 53.214188 15.70909 2.7388678 -4.1278973 6.955007 4.982223 33.85797 -0.3319279 -5.440975 -24.600552 -10.465346 -5.5766597 25.101984 -8.079096 -6.921473 9.878393 -23.080635 -15.334629 -7.8904424 -11.93389 32.986607 -12.478333 -40.038494 -28.500706 18.856232 15.714879 17.275585 0.14820164 19.978287 7.464265 8.657755 -6.847693 6.5494113 35.44983 -1.3603593 -47.70256 -21.515764 -11.446685 -9.053844 -9.137572 -2.4137106 19.030954 5.2701306 16.39269 -26.903175 -14.526013 -12.267304 13.272541 14.344689 -19.68905 21.505081 13.021123 25.449787 6.755762 -49.99221 -15.742954 13.985752 -20.971285 -21.957994 12.911522 1.8690672 1.1134396 -21.681854 22.9647 20.39149 31.078415 -0.6390195 5.5452538 1.4552944 4.8903346 14.877903 52.7442 38.92025 -4.4226613 -22.617773 27.277966 16.768772 -6.4671607 -10.214059 10.34742 8.516535 43.27284 -36.994072 -12.787234 -12.155365 46.173115 13.280116 28.370783 -30.810968 58.78099 -7.3656116 6.592758 -50.05632 -7.840181 -17.697195 36.40364 13.066756	HP_dp08_0001 is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3-HexA-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an amino octasaccharide and an oligosaccharide sulfate.
53359352	-1.9531183 3.8458648 -2.1722598 -3.8833246 0.86582404 -7.840338 -3.746214 4.553421 -3.3486185 1.9597679 3.8785787 -6.281891 2.1850667 5.2273083 4.351826 -1.6017951 3.4843874 1.6057425 -8.422983 4.0858235 -3.8511357 -5.0966606 0.60441333 -8.333933 3.0903382 -1.0025357 0.27362368 6.687266 -2.9957144 -3.930846 -1.5079888 -3.0940797 3.771556 3.2661257 -0.68556094 5.191 2.6042504 2.6517134 -0.11908028 2.3261926 -3.651976 2.5107174 2.3404255 -4.6959367 -2.5973468 -1.5453776 6.5107503 -1.7047255 -1.8582523 5.376261 6.3945317 1.4163632 2.8260198 3.8286939 -1.5987734 -0.61994386 -4.8410225 -5.7554646 -2.6414936 -0.19617172 -1.5797104 -2.329277 -0.56520486 0.72121763 -2.5182881 1.8050318 -0.12794197 0.54678464 -1.6578745 4.4774446 2.2210228 1.8068383 -1.5309405 0.92224157 -2.3183227 -3.1211295 -5.6937957 4.7685575 5.897783 6.5073447 1.7462084 -4.7179737 0.21223599 -0.22447875 -0.2784495 -2.1924858 0.21974443 -1.004014 6.0599656 -1.2884007 -0.83416677 -4.469276 0.0725461 2.3516073 1.0983311 1.2886468 1.0741512 -0.7627181 -7.686619 -1.1618276 -1.1477356 -4.3959837 -6.8812776 -3.3259895 3.3610322 0.14795594 -0.8472943 -3.9791522 1.546522 0.10831377 -1.807111 -3.6477473 -4.3552723 -1.6848884 5.354713 -3.609163 5.7645802 1.2830088 0.42931297 6.3615627 1.2336588 -0.9308229 -4.4161997 -1.9568224 6.132602 -4.5904636 4.0670886 5.977668 -0.3569193 1.8327929 5.5412517 1.9277128 -8.061121 1.7026752 6.213874 3.6632376 -3.0391333 -3.6805468 4.7831097 5.008068 -2.3691638 -0.5745614 -1.6478536 3.7813306 9.470064 -7.7775445 -1.4017003 1.4157076 -6.2402744 2.4288292 7.8948092 -4.3989997 -11.088257 1.7897272 -2.0821154 1.0392338 5.8482237 0.81313014 1.2480779 -6.5644975 -3.2885249 -1.159672 -1.4958947 -3.608437 5.2507787 -3.753583 10.478627 3.893848 -3.9805155 -3.5223947 -0.25035667 0.5596153 6.9768305 -0.27013916 1.9252583 -1.7634366 5.3305397 1.2456189 -5.0274158 -0.10733059 8.449763 -2.4211946 -7.1530657 -1.470735 3.928441 -0.0032952651 -6.6784596 1.9562964 -1.7970566 1.8265067 6.9488416 -0.63621885 0.42876863 -1.0596291 -6.976916 -1.3385508 4.198839 -0.22680575 -1.1144447 -1.9095201 -1.9650865 -9.352409 1.3929033 3.2742214 -0.4484348 -0.3256687 2.2091806 -1.9217517 6.61546 3.8599555 -0.8067113 6.0569296 1.6769862 -0.2614235 4.7615004 0.62466913 -4.2593412 1.5920517 2.054276 -4.1401043 1.784796 -3.74276 -7.3510995 -0.31817085 -7.968162 1.2628704 4.346787 -0.15127498 0.20875865 -2.830282 3.6945126 8.433705 -0.17467113 -2.528028 -2.404094 0.2937302 -1.7033066 0.20309705 -0.10251135 -1.7581615 0.50138134 -3.229263 -3.6381192 0.48283175 0.08123171 -4.1186686 2.8820105 0.41865993 -3.5422378 2.643929 3.2293692 6.250879 1.2432039 -0.4710884 -4.509567 -0.61687964 3.7639668 -4.5531726 0.79309267 -6.1313806 -1.1624837 -5.3902016 -4.324337 2.190441 -5.9490147 -1.1543565 -0.03053534 1.6144185 0.8383348 2.7218013 1.8787389 -0.61869854 1.6690478 9.664289 7.815652 -3.484324 1.946796 4.1208234 -0.6455124 -0.24785107 -6.835219 -5.056976 -3.1671255 4.9729986 3.308624 -3.932539 4.7489634 -0.109452724 4.913636 -0.72808963 3.6940176 0.5915513 5.018052 -2.2306232 0.8013749 -4.38166 3.7345157 -1.2547647 3.1237526 5.155279	2-hydroxy-6-[2-(4-hydroxyphenyl)-2-oxo-ethyl]benzoic acid is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid substituted by a 2-(4-hydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a monohydroxybenzoic acid, a member of phenols and an aromatic ketone.
86289512	6.3452144 12.467727 -0.37158936 -0.4659912 0.22194993 -14.941526 0.8438778 8.233959 11.540703 4.0168896 6.192956 -7.0972805 -4.7617126 14.96977 2.3822064 -1.8998815 6.6207337 -1.3254114 -23.65422 11.458636 -9.633631 -14.564417 -11.330983 -3.6519678 -10.648927 0.8750253 -0.8902855 11.247303 -1.6511312 -8.732773 0.14110118 -0.8709504 2.7891169 9.076338 16.15635 2.3440776 0.6701739 8.864763 -4.409405 -3.1821938 -8.249153 5.3351727 1.1981314 -5.388376 -6.0942087 1.6243569 4.2233043 0.8949096 1.0563167 5.9109535 11.719165 -7.072206 7.900019 3.6608038 10.9372835 -4.105999 -3.6903853 -0.74044216 -9.44037 -2.367704 3.7916899 -2.7896318 2.484942 8.670666 -4.4429445 -0.68276346 2.9435148 5.996837 4.4512386 -5.815727 1.2312846 4.6401205 -12.172922 3.8792648 0.5219596 -2.8771732 -15.145866 9.606543 5.0338306 5.1180177 -6.814547 -8.814429 0.61160254 3.182504 -1.7716025 -3.0053737 11.572814 2.8508055 9.306145 -6.768827 -2.6053908 1.4905357 1.8633634 0.9205117 -7.328498 2.5261583 9.630948 -0.76879406 3.9614344 -3.3004258 5.2209086 -0.5358094 -12.832174 -1.7103182 7.40219 0.65402573 0.7361271 -5.530865 0.9161526 10.507534 -10.222603 -1.342454 1.3475133 -0.6518865 14.329591 -3.9439485 -0.88699365 -1.0532537 10.395119 5.3591433 10.825338 0.18264842 -17.349054 -3.230291 8.180457 -17.954689 17.184002 7.7727823 -4.353154 11.007046 4.4919415 2.5575714 -16.365242 13.064531 20.222654 2.8905683 12.476468 0.8217013 12.181728 15.738733 -0.32185072 -2.9331374 -1.4481022 5.469047 18.844093 -4.9662294 -4.085666 18.941185 -12.150874 1.0785836 9.458066 5.2004547 -18.576729 -2.308865 -1.312878 3.464821 15.636991 11.077703 10.974228 -6.802687 -11.573434 0.8734796 -17.467545 -1.6649342 2.722863 -8.284822 21.264921 8.385435 -13.388963 -3.2764883 7.4619355 8.652726 8.009947 -4.5926027 -2.1344323 -3.2993667 13.832593 9.173452 6.0999393 4.5552187 -5.1782045 2.8996828 -6.217952 -0.7064537 3.124819 -4.9321647 0.6922072 -3.6355202 1.1911507 -2.930118 7.0593634 8.103167 1.7677252 -0.041729078 -4.012862 5.4763703 1.1834245 -3.5877788 -4.335847 2.5895925 -3.0718124 -5.3731008 6.4324346 11.513057 7.9607983 5.091376 -0.02634155 -3.905386 4.7959733 9.472012 4.285107 0.0046654344 -6.4630103 2.9350471 -4.3348265 5.1914334 1.9222674 3.4756873 3.5019546 -4.4171486 -4.179595 -8.169164 -3.5002427 3.9687455 -6.3566217 -10.910672 -5.770642 -3.4927638 2.9331768 -3.696733 1.419162 5.672548 2.2817373 1.538702 -3.6639018 -0.8200687 10.353566 -1.8134531 -5.3059487 -5.6377625 0.5092122 -5.76811 -4.983052 -2.4359329 7.7205286 -0.67425513 3.143692 -2.077124 -0.97817457 -3.0844085 5.226418 4.988319 0.35559696 2.1528926 2.5993192 8.323227 0.38481247 -13.590004 -4.141579 0.8758658 -4.3966427 -2.0612764 -2.532298 0.19562897 0.77241886 -3.90535 2.6802907 -0.11171707 4.213575 -0.69806564 2.431632 2.9039674 4.5611744 -5.1428666 13.937676 6.826334 3.095823 -9.338196 1.8154042 3.3969948 2.4135537 -8.575439 -4.903133 1.9595784 5.7741346 -11.27366 -4.373073 -6.185941 7.645644 0.21896248 0.80681527 -5.6804843 15.873203 -5.7407475 1.3048754 -11.010922 -5.2071795 0.8661938 2.471329 6.531976	DTDP-2-deoxy-beta-L-fucose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-2-deoxy-beta-L-fucose; major species at pH 7.3. It is a conjugate base of a dTDP-2-deoxy-beta-L-fucose.
151263	-1.8584616 6.133238 2.1509817 -3.5909748 -3.0600095 -7.158922 -3.2426116 1.2162309 -0.91528475 0.9630039 3.5402343 -5.6163692 -3.1471815 2.4998116 -0.21554619 0.660269 -0.75146645 -1.9312615 -9.308567 3.4906712 -5.2740126 -4.7875376 -1.9197352 -4.1678834 -1.8843522 2.6663086 1.5541561 2.4525661 -1.1550417 -5.768627 1.8022113 -3.9423735 -2.0764163 3.3061278 4.858164 3.396349 -2.2459593 4.1858873 -3.1232746 1.5545924 -3.2753844 -1.3611789 -1.464252 -1.8413349 -2.5059042 1.3065779 -0.26365364 4.1297464 -1.6771791 6.3578744 3.5404425 1.105486 2.2687776 1.2694622 2.6238983 0.27721524 2.9399676 3.5811627 -1.8687906 -2.5129473 0.087862074 -5.1311774 4.886523 4.4933605 -1.2816298 -0.68681073 3.507817 0.2719337 -2.6801252 0.6105507 0.7622087 4.3137517 -2.4479754 0.5903444 -3.1610827 -0.18229316 -2.6860237 2.2893412 0.841028 1.9147258 -3.147434 -2.8812969 0.40838557 1.752131 2.668978 -3.7692256 4.1342683 3.2508187 6.465668 0.33018047 -0.41820574 -3.8861961 -0.45531407 0.60887766 2.7660828 4.1878214 -0.28274977 2.29367 -2.4056659 0.60663706 3.554616 0.4220582 -3.7109354 -3.9424493 1.048616 -3.201676 -3.4597619 6.1160836 0.08037727 -0.15229446 -1.7032113 -3.4119363 -2.781326 -1.7538536 3.519373 -2.408025 -3.7162075 2.5391529 2.3923159 3.4712224 2.0655959 3.2718675 -5.9486227 0.40930796 0.88848066 -1.778267 3.4780226 6.273448 -3.0805418 1.2307291 2.0390053 3.1943517 -3.5727844 2.5397546 5.8466864 -1.5502197 -1.57054 -0.59114677 8.386399 0.18301421 -3.6967468 -0.7255467 0.83463573 3.1526687 6.6003647 -5.9686017 -0.76123154 3.2256107 -1.8865374 1.443711 1.2827795 0.25215355 -6.91898 2.0808525 1.4496334 1.412086 4.0900555 4.1822 5.7568917 -1.8752323 -3.4350326 -0.45965296 -1.6243818 -2.7507622 1.887727 1.1792855 7.2172294 -1.3552887 -0.45484564 3.9186954 0.5327381 5.205202 2.091129 -2.7482567 -3.304168 1.5007939 7.2027946 6.793516 -3.0786383 -5.5810957 -2.9684749 -1.6109238 -5.146563 2.6113315 2.2107847 -0.53652066 1.5909238 -0.12580517 3.5355396 2.496159 2.464013 3.923442 0.1296157 -0.78401977 1.689657 2.413653 1.7945046 1.7859727 -0.24983472 -1.2726213 0.66994697 2.1406941 2.9571128 1.8339269 3.9199774 -0.7487157 -2.4125514 -0.426718 1.3019981 0.40793115 4.460728 -0.8762011 -0.60733896 1.4507608 -1.9343855 2.954381 -2.1368828 1.0973412 4.07479 -2.9524994 -1.1421235 0.412273 1.1080031 3.7429614 -4.332029 -0.96972525 -2.427042 2.8647966 -3.0703292 3.4277413 0.7384206 1.6152263 -0.98065394 0.63045156 2.7897782 -4.104273 1.8267667 1.0039648 -4.6918306 -2.5686774 -0.48226798 -1.1256361 1.5993031 -1.7922037 6.7950826 2.0204477 -2.9294486 -1.4050072 -1.0836235 2.4758034 3.8510768 2.2000852 0.21838298 3.8108668 1.22572 -2.6052313 1.6379875 -2.5057807 -1.9030511 2.6290956 1.505579 -2.5825984 0.44764727 -0.42595965 0.5429124 1.1768966 2.5825062 0.23129845 4.237443 -3.419449 2.399959 -0.6106174 -4.744329 -1.2024152 6.5108833 6.5757165 -1.4468699 -3.6292605 1.2389688 1.0380676 -0.58695364 1.1612589 1.0101612 1.2671839 7.3178797 -1.3051744 -2.4997396 1.2341341 5.3409123 2.346831 2.1753519 -1.2569926 6.6640854 -6.2516565 -0.93201053 -6.166063 -3.241462 0.33597016 2.9662282 2.5884974	D-altritol is a hexitol that is hexane-1,2,3,4,5,6-hexol having (2R,3R,4S,5R) configuration; the D-enantiomer of altritol. It has a role as an algal metabolite and a marine metabolite.
191158	0.11089097 2.5031383 -4.700836 -3.67444 -4.6933928 -6.1243014 -4.5257425 3.0935676 1.2195834 5.372211 8.825532 -8.154517 1.95426 15.246512 7.5600815 -1.4985123 12.421974 -0.41092622 -16.584122 2.0504405 -1.7845201 -9.165575 -1.033991 -7.6674323 -2.1420383 -2.6836646 1.9041387 16.830366 -2.2318811 -2.8640208 2.3554502 -1.0516319 6.4596276 7.2992835 5.329978 4.7969284 3.4125721 3.1088998 -1.1437951 -4.291263 -0.22104406 1.6637056 1.9047668 -10.816623 0.44334066 -4.1735487 10.139112 -5.0914593 1.9551007 9.853835 8.065568 -2.9253285 7.924745 6.458459 1.981093 5.733291 -7.5687556 -4.4060044 -3.5320296 -3.9574122 1.5351086 -5.282309 -1.6112821 6.8137183 -2.914996 -2.212898 4.747755 4.277979 1.1004567 4.058056 2.8161516 -0.12741868 -4.395245 1.3094807 0.22508016 -3.373803 -9.696905 11.454494 12.010483 4.801444 -1.520545 -2.2564094 1.1499071 1.8536019 1.031549 -2.9468389 1.4904578 -5.6235113 11.414729 -4.4218216 -1.5276065 -3.89226 1.1429361 0.73481935 -0.42016965 4.607463 4.118404 4.5101643 -2.759391 -0.6216916 1.947483 -9.846155 -9.744517 -2.1967275 6.856331 2.9132051 -2.701733 -2.1273797 5.0045223 0.72518086 -6.110186 -1.5458695 -5.052176 -4.073956 7.282871 -5.7647505 -0.12615538 -0.5594231 5.479632 10.224705 5.0397 2.096571 -1.8995123 -2.5224836 7.082083 -12.261012 8.502428 6.4421315 -5.348745 8.708354 3.3038926 1.273359 -12.974794 2.0423045 13.321532 5.8141007 0.39152712 0.8563043 9.728674 12.565231 -7.491926 -3.524032 -2.5227273 7.236955 10.679739 -13.538271 -3.5898206 2.5237284 -13.348435 1.5083426 4.3122425 -4.6900263 -20.583897 7.147485 -1.3379165 0.9783854 7.1505194 4.3768067 2.4252684 -9.183271 -6.1688867 2.1950552 -3.4069166 -6.8362722 4.629364 -2.004891 12.633686 9.8774605 -4.7806864 -6.878274 0.94179225 7.100709 6.993425 -1.8363533 -1.4975792 -3.6483772 7.256506 6.882113 -4.2688365 4.9736714 3.9363348 -1.9281927 -10.073051 -3.768504 4.251914 -2.404064 -5.7189674 2.9028966 0.6625896 1.3508548 2.7998276 2.1592624 1.9120717 0.14817168 -3.8131437 1.4093137 4.316642 -5.692904 0.3963015 1.8593931 2.755992 -8.088361 3.620641 5.693739 -1.3923249 -0.19742565 -1.1785617 -5.8999314 5.836082 1.7248292 -0.33862972 7.5515814 -0.8823018 -3.2050972 2.8817153 3.323095 1.825579 4.342566 1.2775911 -2.763583 4.1165476 -7.6057134 -6.8219585 1.1826093 -8.531832 -3.9161065 3.8545425 -1.8763881 3.5206077 -4.1541367 7.324865 8.881365 3.3453107 -1.671578 -2.159332 0.28361145 -2.1880207 0.25853366 -1.5971292 -7.4583645 0.053364977 -6.197454 -5.8951697 -1.7271547 1.6665859 0.008286461 3.2575328 -0.30698892 -4.7072763 1.0551836 2.3576329 10.377219 4.6586537 3.3443444 -3.6782174 -1.2874739 3.6830897 -8.599039 -0.26105464 -4.4255376 -2.6521635 -5.9372396 -6.4513955 2.1564329 -8.64077 1.9320816 2.0929544 2.3361804 2.6127481 5.385384 2.527805 -4.736941 0.7039874 11.031256 10.505267 -2.9029825 2.8008614 7.111644 2.0622969 -0.84577173 -16.783733 -3.1473894 -9.788998 6.9947863 7.6142993 -8.804265 -1.3969718 -1.8472123 12.636851 4.637643 3.0399947 1.2646055 13.147546 -2.7421455 0.4443866 -11.139303 3.784714 0.59033644 2.6876338 5.81339	Arugosin C is an organic heterotetracyclic compound that is 1,12a-dihydrochromeno[4,5-bc][1]benzoxepin-7(2H)-one substituted by a hydroxy group at position 8, a 2-hydroxypropan-2-yl group at position 1, a methyl group at position 4 and a prenyl group at position 9. Isolated from Aspergillus, it exhibits inhibitory activity against hepatitis C protease. It has a role as a hepatitis C protease inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a cyclic ketone, a polyphenol, a cyclic ether and a tertiary alcohol.
70678688	2.4637446 10.245785 5.071203 -9.593402 2.523523 -14.853163 -4.349095 5.463251 -2.829316 5.652056 8.085693 -11.071325 -2.2036047 0.01774758 0.8635378 -5.676106 1.3790345 2.5781524 -22.54954 4.5455427 -9.414332 -11.546947 -4.1952147 -16.723593 -7.967063 9.7820015 2.869186 11.497949 -6.2736034 -9.847225 2.7219768 -7.0356393 -0.45043296 11.198235 16.283813 7.843804 -6.9126587 18.685528 -1.8168229 8.480036 -7.196186 -9.917691 -1.5202647 -1.7574772 -12.630701 0.52466977 -2.927205 6.9167514 -1.5003936 16.838055 11.263186 4.2949104 11.215047 6.1352906 11.834441 -7.1458197 1.0748279 3.6063907 -0.5620115 -5.6329207 -0.43025866 -16.086391 3.5477722 16.492956 4.221459 0.5277916 1.9562747 -0.5901842 2.88328 -6.4941397 0.5589522 0.69721305 -9.659765 7.619787 -2.8453472 -1.1067643 -8.900024 11.525503 0.54885375 3.3298707 -11.661568 -4.9872217 -0.67766404 10.573635 4.617783 -1.9193504 7.372606 4.396816 17.588575 -8.727378 3.0345006 5.9838247 5.9542403 -0.74686813 0.8594282 -1.8230118 4.6786404 2.3313468 5.1499195 7.173853 10.136249 5.047323 -11.284349 -1.4308116 -4.6195283 7.1615124 0.59237874 3.8415203 4.347389 11.791203 -9.56592 6.546267 -8.118096 -4.1540585 7.7064004 -5.105795 -6.218129 7.9658895 11.665886 14.321278 17.98973 5.54581 -11.874018 -1.5493515 8.362316 -25.698946 15.420358 16.943552 -5.006145 11.356885 13.08405 -5.137856 -9.43063 11.278116 17.494678 -2.1763132 6.560075 0.9462954 22.086565 5.096079 -10.251772 1.3628781 3.6426408 7.995412 22.271875 -21.004467 -9.191238 18.790842 -15.478569 2.2238743 7.4355426 0.89013433 -12.408084 5.890608 -6.3181005 5.943532 13.245715 16.253202 25.365444 -4.020374 -19.541885 3.9204876 -9.200939 -9.853795 12.369267 0.53605556 19.319607 12.744093 -9.337221 8.498325 7.2772493 16.610474 1.284243 -0.8514435 -4.7775626 0.15027107 22.258123 12.186011 -15.697077 -16.78433 -3.2483575 3.0353737 -10.934519 2.850459 9.891293 4.1440854 -0.6697713 -3.6764343 7.4106407 10.097499 6.2528114 17.32579 -2.2067587 0.71695524 0.6386812 5.2303123 2.590057 8.403887 7.328 1.9694426 -5.464017 -1.3740759 6.1769333 9.262216 4.2790456 -8.692685 -0.95982903 0.007551223 0.94061637 3.6674354 -3.255367 -1.9159132 3.070213 -12.304666 -1.86817 3.814356 -8.253318 -2.5852127 11.815205 -7.4205112 -4.8180947 7.0313926 -5.6042905 9.587774 -21.99869 -0.955244 -10.926108 1.3121221 -5.823541 10.585456 0.6011834 2.5822234 -4.7914476 -5.022441 1.0832254 -0.39526096 17.212486 0.28672922 -12.061256 -2.6747499 -2.529739 -4.898775 4.028529 -4.460468 9.278831 5.792757 1.8398695 -6.4684997 -5.887235 9.418816 8.885455 1.3192306 -3.3065858 5.755491 5.815535 -1.5203766 8.662236 -13.261878 -11.262019 -3.6914907 0.45793307 -9.15833 -0.8286457 -5.4692445 7.6612782 -1.661967 5.896335 -4.491971 13.712861 -5.299274 -5.4235353 -4.1739144 0.8349968 2.827551 8.261098 19.98675 -4.572856 -5.9377666 11.9308 -1.5384426 -5.429703 -0.7814491 -2.1425211 -0.5790907 16.291143 2.322758 -1.5102116 -3.1114848 13.483995 8.839515 11.950325 0.871069 15.87417 -2.5022137 5.9484105 -13.856353 4.125233 -1.1185845 8.217146 6.716657	C8 beta-D-glucosyl N-acylsphingosine is a beta-D-glucosylceramide in which the ceramide N-acyl group is specified as octanoyl. It is an organic molecular entity, a C8 beta-D-glycosyl N-acylsphingosine and a beta-D-glucosyl-N-acylsphingosine.
9877196	-0.8719207 3.4656987 -2.6482394 -0.0787234 -4.1506715 -1.8095016 -0.97701097 -0.101564996 0.0430277 0.89943737 2.1202407 -5.6082025 -0.08817834 3.6924376 -0.65612626 -1.7482893 1.3611934 -0.62263036 -7.134842 0.9133109 -3.5272148 -4.8822784 -2.114724 -2.2173176 -4.1708584 1.3790307 -0.19255663 5.124662 -0.6750396 -4.5532694 1.0484053 -3.5003586 0.08333489 5.18706 5.6583676 1.486593 -1.3289573 1.3548201 -1.5444754 0.6155731 -0.52721035 -0.21970612 0.61897445 -3.557347 -3.7809834 -2.406006 1.1535414 0.551269 0.40988976 2.7522106 4.1639915 -0.51798093 2.4079213 2.5691469 1.106225 2.0161028 0.7852864 -0.6724116 -1.0672872 -1.5485156 0.862555 -3.7440066 0.7558831 7.0818357 -1.4517908 -0.12921062 4.2731924 3.9445615 0.6623226 -1.3549283 -1.8879201 2.726028 -4.488623 -1.8353126 1.1278814 -1.3791292 -2.6220634 5.860558 2.417093 4.977232 -0.9358734 -0.8640679 1.350412 4.9902964 1.1851393 -2.6070225 1.8713117 -0.7973871 6.835901 -3.6285794 -0.527414 -0.4415838 0.023402207 -0.6207267 -2.4562054 3.9650397 1.1958419 2.0694966 -1.3971679 -0.27157027 0.59038436 -2.748937 -4.188919 -0.22773802 3.3921037 0.8607253 0.17641678 -0.7591002 -2.2732167 3.9734383 -1.8841442 -1.8000915 -3.521377 -2.0170727 2.7283213 -0.037647247 0.044706322 0.81288195 3.4064448 4.290359 1.3839344 0.7846848 -4.2708015 -1.1055521 2.8465781 -6.5889 7.0831504 3.9221172 -0.4029933 4.4151635 5.4454412 -2.2388058 -5.6210976 2.820452 7.2091284 0.7781644 1.9476635 1.7289201 5.764191 3.8979776 -2.1883707 -0.89720714 -1.5155096 3.3509178 4.4026423 -4.2475176 -2.9777336 3.1967273 -2.3647923 -1.0337044 -0.27985644 -0.8321737 -8.8519 2.325065 -0.012193069 -1.8107156 4.2803035 2.2532523 3.0846326 -4.666247 -3.1065614 1.416723 -3.4530616 -2.4769762 0.78094053 -1.534592 7.57572 3.9765384 -4.500915 -1.0282776 -0.754945 4.9388657 1.8988905 0.38005698 -2.2922106 -2.0906374 2.1360643 4.975729 -2.0356464 -1.6230743 -1.0432258 0.41536504 -4.2306857 -0.5022605 2.6757343 -0.7207424 -2.2227485 3.9995778 3.0671735 1.6438768 2.0907946 4.7693095 1.0913687 -0.93851566 1.9846015 0.3357327 3.7993948 0.9555121 1.4339427 1.2678348 -0.039418936 -1.4971465 1.9885587 5.5771337 0.6090761 0.5790787 1.5248075 -2.625996 1.0234976 0.92842233 2.1733544 -0.54133356 1.3426273 -2.707106 2.0230536 2.0298722 -0.731609 0.22378248 0.1975365 0.74171704 1.33997 -4.8741183 -2.1484246 1.2533331 -6.624553 -2.237149 -1.2373574 -1.0074549 -1.1110665 1.1615267 2.3652117 2.8062787 0.7721701 -1.6420975 1.7632217 -1.0131774 2.7093108 0.40854767 -1.3071285 -2.5762053 -1.5562756 -2.3293018 -2.520128 1.1300502 0.80842453 -1.5291908 0.86923254 0.03269788 -2.9690723 -1.7033983 5.4351344 1.693801 -1.4392183 3.3516977 -0.15753327 1.6151583 3.2760453 -2.0600274 -1.6308765 -0.5107155 -0.9639346 -1.8246791 -3.7649698 1.6084219 -1.0088747 0.46359682 1.2591689 -1.2880015 4.0292096 -0.6179342 0.8161856 -3.073075 -1.6989001 2.3467515 3.958205 0.2158067 1.2229779 1.9223244 0.20378843 -2.7253776 -6.007109 -0.58189696 -2.043148 3.897594 5.629537 -1.6932678 -4.469092 0.8014616 5.2744513 1.581163 2.5379114 -0.98622864 7.497989 -3.3863745 0.16704954 -6.252377 1.6081837 -1.5196596 0.057813197 3.0911074	PS-519 is a beta-lactone proteasome inhibitor derived from lactacystin. It has a role as a proteasome inhibitor. It is a beta-lactone and a lactam. It derives from a lactacystin.
53477569	-4.02757 13.734142 -3.8569894 -14.516559 9.204803 -19.445265 -13.443431 11.71936 -13.404917 10.051656 12.7066555 -17.055298 1.8728443 -1.2448163 4.617203 -13.13019 4.24835 0.8915199 -25.909433 10.64778 -18.011335 -10.564671 -4.7097573 -22.355314 -2.8029091 5.5926437 6.918249 17.413065 -15.011859 -15.876692 -6.930171 -6.2296414 2.8150134 14.775184 4.0981946 12.009891 -3.2134104 19.646345 -1.6745998 13.650699 -10.447656 -1.7616645 -0.3558336 -3.7945426 -20.384134 -3.8496535 9.27119 -1.9483167 -8.50225 15.674563 13.643025 6.446457 9.411994 9.258562 3.3800075 -5.5588927 -0.7639576 -5.211105 -8.457728 -7.9406934 1.5623914 -3.1248536 8.646167 5.1568494 -7.44871 8.771682 4.3880796 2.860736 -1.1337814 5.945748 4.22419 9.051493 -12.925314 4.9857965 -7.941075 -2.353147 -10.948931 7.561857 10.780905 21.304922 -9.05327 -13.63669 -8.600616 10.064938 2.7561042 -5.278422 0.7840871 5.879686 20.939909 -2.1962085 -3.549683 -1.2477919 -3.258754 9.799166 -0.7998021 -0.09903499 3.0034156 -7.891241 -10.603256 8.793334 -0.8950254 4.1595063 -14.766063 -7.7056613 3.5077977 -3.4043179 2.5401354 -9.732247 2.4289765 16.352278 -18.799618 -6.713437 -16.712635 1.0891769 14.727366 -9.46394 9.507954 7.497608 -0.2181772 22.750051 11.734537 -4.324145 -17.350422 -4.2039247 15.687699 -22.281033 22.066654 18.98695 2.6774335 13.606429 27.573425 -5.8011026 -13.690762 17.549484 15.269558 -1.4899766 -7.008615 -10.175168 21.103104 9.948217 -8.769338 -5.9211264 3.905904 13.8246355 27.01935 -22.357237 -6.8724685 15.95354 -22.311268 3.499512 19.436855 -5.208949 -12.583602 3.007266 -7.4286466 1.3998636 18.1629 8.884739 17.385387 -14.808087 -17.168316 -1.8125376 -13.835731 -13.327942 17.272486 -13.243002 23.620075 10.748952 -14.252722 -1.9547646 -3.0590005 6.2241325 11.519646 -1.8165731 5.0833526 -9.613547 23.363003 12.951467 -23.554802 -22.534367 19.547634 -1.6276324 -12.041931 1.3137822 15.158402 8.196535 -10.584937 5.0654464 4.433372 8.818292 24.765429 12.162831 0.6983001 -3.9188247 -15.143928 -0.30109036 10.518695 6.785835 1.4759562 -4.9488807 -11.821227 -24.71282 8.428177 12.929942 -0.7135863 -2.5276186 5.6786866 6.2133727 13.471632 13.554175 -6.2655034 11.499938 5.254567 -6.284183 11.823707 6.1566095 -15.412863 2.1616313 3.365796 -2.7206774 3.0661345 -1.7674353 -15.932538 1.2831613 -26.013851 2.8398786 3.9654756 -1.2668194 -5.0924377 2.1386802 -1.8226956 12.090335 -10.968706 -8.41471 -0.86660534 7.3769236 11.617306 -0.6263302 0.6293622 1.0743289 11.330927 -4.185071 -3.9221 -3.0124733 2.215454 -8.056394 10.560943 -3.241144 -8.20463 12.413647 15.406019 8.463212 5.79492 3.03927 -13.337493 1.8881438 16.216118 -16.821014 3.245303 -13.647093 4.628583 -15.930299 -8.177493 1.3681631 0.8924967 -2.0268 1.4299477 10.595951 10.465493 -0.8989017 -4.515274 -0.72029334 10.499048 17.140099 23.418798 -3.2935889 0.30029142 0.7730175 1.9761882 -3.3891563 -14.238986 -13.777918 -8.878426 6.387201 19.347967 -6.0761437 11.295303 -0.36221677 12.937809 -5.754497 18.387089 -1.3610171 15.432052 -4.2121897 6.313082 -13.952913 7.0533566 5.495205 10.396169 12.565334	N(2)-{[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]acetyl}arginyl-N(1)-{2-[(5-sulfo-1-naphthyl)amino]ethyl}aspartamide is a dipeptide derivative that consists of arginylaspartamide having a 2-[(5-sulfo-1-naphthyl)amino]ethyl group attached to the amide nitrogen at the carboxy terminus and a [2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]acetyl group attached to the amino terminus. It is a dipeptide, a member of indoles and an arenesulfonic acid.
11954316	-2.3453193 8.348588 -5.0126357 -6.379262 -0.19341967 -14.644916 -7.926389 10.459134 -6.9326515 6.3465095 6.755332 -13.6021595 1.3797232 8.728607 4.1066804 -6.455354 4.408784 1.01997 -18.771519 5.659655 -13.057118 -3.6503685 -1.4433277 -15.295598 4.167816 -0.08302654 -2.2544804 12.873183 -3.2241814 -10.201928 -5.658904 -7.478105 9.198037 6.6388187 0.8028195 8.164873 4.5223575 7.569236 -0.02717676 8.757396 -8.181793 0.12966096 0.11709803 -8.165521 -6.9464483 -0.5996975 13.541131 -6.1345453 -6.5282545 4.921871 14.762691 0.760913 9.465758 11.442006 -0.31975633 -3.056066 -4.5211296 -13.603566 -9.461672 -1.0140123 0.62426084 1.2891834 -0.6892808 -2.801935 -4.8626647 6.613625 0.3686409 0.87422967 -2.6746676 7.3067846 3.7497895 5.071547 -9.121562 -0.25210416 -5.905163 -2.892262 -7.8806767 4.1353493 16.7211 13.2616825 3.4210522 -12.875797 -2.3453116 -0.15561517 -3.800123 -5.9294133 1.4818063 3.7755103 8.452839 0.042891607 -2.8451412 -9.517746 -2.3993196 2.2810807 -2.5313783 4.831078 4.6110497 -4.1798444 -11.534085 -2.6559477 -0.8699626 -6.707394 -13.696383 -7.5535603 3.4221113 -0.591753 2.0602214 -6.92703 5.8064046 2.9830334 -7.0886927 -5.8382483 -8.452043 -3.1751828 13.595175 -3.6696742 12.228706 0.3258466 3.6986852 10.444342 6.664651 -8.688637 -12.711715 -3.9899323 9.573023 -9.171246 10.132467 11.578861 -0.026684076 5.066081 13.732027 -0.79521 -15.390253 4.1838713 11.104624 5.605267 -2.0589604 -10.533914 7.392332 8.28167 -4.6190047 -2.245338 -0.55637336 8.88501 19.07779 -10.697823 -2.2910736 6.785138 -11.455866 3.8202674 15.61682 -9.88816 -25.807842 -0.7146553 -3.4123824 0.42878193 13.107589 -1.4331143 0.4620361 -9.055846 -3.4646788 -2.9894564 -7.7696414 -6.6462345 10.42327 -12.090495 18.08634 8.326396 -6.9418755 -3.5089078 -0.30629 -2.9073281 15.406969 -2.8024402 10.596818 -5.8146067 9.1173 0.37875956 -5.5684657 -3.5471642 18.059277 -2.1920683 -7.0295954 -6.6257224 8.624667 -0.3280682 -15.485499 5.668029 1.4315053 1.8238189 17.217813 -0.72215724 -0.791795 -0.5782438 -18.1079 -0.6165245 6.497663 0.31098303 -2.1611366 -4.15438 -5.2524796 -19.812838 6.3339767 7.5869904 1.5466977 1.082054 3.4750829 -3.2838063 14.370766 9.07918 -8.516217 17.103611 4.8882694 4.802874 13.192521 0.71315205 -7.877318 4.5392036 1.6279235 -5.7448516 5.8368697 -16.557444 -14.458998 2.3878148 -17.438587 -0.29245824 11.30205 -7.7830973 3.5824592 -8.099627 7.210989 17.98056 -0.44790065 -0.4064892 -1.9838374 1.6296265 0.6993642 -1.2304773 4.091222 1.7558469 6.9546747 -11.44746 -8.302316 3.1655836 -0.8062898 -8.20831 8.4956255 5.3322854 -9.021479 6.5651636 8.393114 11.691874 7.6320686 2.394791 -9.934768 2.290106 8.1003275 -12.930764 6.1301947 -12.627493 0.5556192 -6.3560686 -4.5629883 4.658564 -11.978736 -1.2232738 -2.6458662 3.2735608 4.4694953 6.392929 5.9401197 -0.24815804 9.480451 21.60234 20.897171 -10.386664 8.922396 7.8814535 -6.366351 -1.4355946 -13.67584 -16.420786 -13.346893 6.2195787 7.2113657 -10.384501 9.645306 -3.0801048 6.493164 -4.8360248 12.337359 0.18948722 14.547435 -10.785146 2.4943826 -10.041533 3.0878346 5.2273884 8.857981 5.651883	Bromfenac sodium salt sesquihydrate is the sesquihydrate of the sodium salt of bromfenac. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It contains a bromfenac sodium salt.
12019028	8.78198 2.8954875 -0.26465946 -3.5468686 -8.995743 -2.899091 -4.97369 -1.7028165 4.025405 12.042088 12.353927 -6.371625 -3.1552804 14.13089 3.937904 -1.4821376 21.709019 -3.6618981 -13.098355 4.1507354 -4.80727 -14.947036 -8.951033 0.6144391 -13.323373 1.1326363 0.50650585 23.14885 -1.1764227 -8.498199 4.0257826 4.5235863 -2.6540794 9.098097 14.818477 -0.370309 1.0253458 5.7752085 -6.4516726 -0.48876178 -7.316483 6.9947414 18.461521 -6.5461564 -2.7412138 -2.8282135 3.8963408 -1.8830315 -0.9582264 6.8945417 7.5064006 -7.5172477 8.021522 -1.0999451 3.2400568 15.1897745 -1.4854735 9.820967 -2.488578 -1.7250682 11.797134 -11.5986185 -1.6928703 18.712826 -5.878418 -4.7506866 6.264344 3.6420476 5.716559 -4.646514 -10.01519 2.2296827 -11.373978 0.28055906 7.5105104 -4.7583647 -1.634018 13.188436 5.964695 5.194755 -5.200496 -0.1308298 -0.5587762 11.680708 3.7610564 -9.361944 6.0464973 -6.6245613 15.63381 -4.9340005 6.11337 -3.5712552 -5.096641 3.7829523 -1.6524011 8.586154 0.7381383 6.9014254 -4.2460785 -3.720932 2.521644 -14.105611 -7.121326 3.0937583 6.9627395 8.51921 -11.275023 -11.328033 -5.1379905 13.220643 -12.046022 5.807567 4.2790756 -3.2155807 9.322962 -7.6214495 -1.1515282 -1.5908382 7.2407627 11.998976 1.8929371 5.8553433 -2.1081429 -3.47953 9.947194 -17.39185 13.431259 4.837057 -4.8106766 14.219268 1.9169762 1.1368864 -14.285 4.766959 11.152552 5.2574286 6.0108337 6.7010536 13.907431 10.252099 -10.627592 -2.037277 0.99722725 6.7821245 2.6113906 -12.373302 -9.745164 8.702356 -7.686232 -1.5486392 -7.8664155 -3.764527 -9.85397 6.226838 7.648115 -2.2364035 3.8637836 7.2387867 12.029419 -6.5520787 -7.1864924 3.8085277 -9.034748 -7.172601 -18.661036 1.3556949 14.6225605 6.0353813 -9.639899 -5.60148 3.7111099 10.395677 0.059748925 2.9715023 -5.1463995 -5.8406553 -1.0769587 13.141421 -3.8618565 3.2383578 -4.224428 5.3294387 -10.54465 0.99002665 5.817796 0.39078277 -6.43592 2.4506812 3.283193 3.0657725 9.199085 6.686212 6.523818 -8.582625 10.166579 2.2585363 9.624362 -3.5634825 3.1652372 6.6928535 4.067311 3.5516908 6.406894 11.734007 3.008008 7.061609 7.566467 0.0246557 3.6920025 7.860969 1.6811011 -2.5911157 -9.937433 -10.510484 3.072451 4.0665255 1.6250306 -3.5251555 1.9201628 6.352754 8.869182 -7.262885 -7.265083 -0.28685153 0.95805275 -11.359764 -4.7560287 4.146599 2.3932762 10.827485 -0.9713744 0.9570778 5.6401772 -2.5725226 2.147691 4.591219 5.533344 0.93423593 -4.1369543 -14.243295 -6.175982 2.6177268 -6.4695015 2.1235828 -7.89483 -1.3733785 -1.7971423 8.525951 -6.668684 -7.3466187 2.1235075 4.1592317 -2.1319933 3.0679955 -1.4216686 11.86626 5.3294277 -5.0796237 2.9634182 2.1545916 -10.104594 5.7504463 -6.572458 -1.614181 -6.221805 -7.015664 1.2880604 -1.8543165 8.397104 -2.6514313 -0.061487272 -5.238251 -4.8554606 12.492923 11.01568 -3.231266 -6.193603 1.634365 -4.2129197 -7.8419294 -16.472578 -4.34019 -1.6174176 1.6118588 -1.2577027 -8.984744 -17.35497 -2.371396 14.925225 7.7266984 8.557652 -2.5700557 20.931896 1.6591272 -7.1488442 -19.735321 1.115307 -1.6567547 2.9466324 7.4012237	Cabraleadiol monoacetate is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a member of oxolanes, a tetracyclic triterpenoid, an acetate ester and a tertiary alcohol. It derives from a hydride of a dammarane.
2826713	3.6353858 11.658703 6.322142 -15.755062 5.36202 -18.880314 -5.404466 11.70159 -6.659252 7.1923018 10.66737 -20.503105 -2.9311967 -3.8900394 -2.1947231 -8.76984 -3.3714306 6.966282 -28.615818 2.877368 -15.553478 -14.879359 -4.03638 -29.577236 -8.671465 18.750847 2.6368551 16.910465 -11.149797 -14.230622 4.111526 -11.154536 -0.5983327 15.937592 20.087278 12.535242 -13.714699 32.640865 -5.302444 15.584206 -10.918501 -18.905931 -2.2947898 -3.3028371 -20.988314 -0.520864 -6.4434443 10.668608 -1.82596 23.498806 17.04888 7.2547975 15.549688 10.892077 16.741575 -14.073886 3.8289816 2.323476 0.32009995 -6.965537 -2.9318724 -26.24588 5.299978 27.502943 10.845297 0.42412007 -0.04882417 -1.5151911 3.4621174 -6.773504 -0.995186 -1.701497 -12.319121 14.515108 -5.0716476 -1.5327983 -7.7074056 15.509542 0.9030936 4.0503206 -18.393253 -7.914693 -0.33424294 15.499709 7.274565 -3.0068176 12.911026 8.215862 28.155039 -12.647172 5.1987853 11.894048 10.48529 -1.7646316 3.1973553 -2.772671 5.583703 1.967021 9.806761 15.950694 15.189739 10.81615 -15.572674 -2.1048136 -12.422532 10.989679 2.419049 7.358935 7.587633 19.615522 -12.670078 13.276224 -13.790419 -4.5015144 10.185526 -7.494936 -5.7815537 10.384471 17.01741 22.899096 27.066626 10.782288 -21.99068 -2.4536068 9.7847395 -35.84986 19.867104 25.688225 -2.6324325 14.956038 23.107576 -11.177586 -12.171011 15.067909 22.708168 -4.6358247 11.029987 4.0856986 33.508003 1.6712403 -17.91247 2.3061476 3.8332696 12.152609 32.21256 -33.139053 -13.769723 28.179502 -21.511423 4.0644054 11.607382 1.1255994 -17.045504 8.566974 -11.565038 10.487233 19.705921 25.166103 37.314964 -3.035818 -26.521313 4.262273 -15.583826 -16.48431 18.5398 3.0653403 24.66697 20.195148 -11.9583 15.694245 10.939259 23.367264 0.03096592 -1.3369517 -7.2820272 -0.97865117 33.948315 17.069742 -28.613226 -30.297976 -2.4863625 3.6312006 -14.27364 4.590745 16.035244 8.102702 -1.2557023 -2.7389846 13.321434 19.229958 8.012768 27.647661 -6.577444 0.7088119 -0.82626057 6.385042 0.94475365 15.670695 11.714414 2.9243853 -13.298417 -1.9234066 9.8044815 12.323997 6.3783293 -17.61148 -0.6386144 1.6223627 -0.16632187 4.02042 -5.812415 -3.8974023 7.4485126 -19.353537 -2.8458128 3.412816 -16.995089 -2.2638257 19.807941 -11.42344 -8.134084 10.669293 -9.504308 13.036089 -38.160423 0.07589832 -14.606647 1.5025878 -13.04102 18.838074 -1.1590376 4.3052835 -11.445472 -7.6109867 1.306373 -0.30743256 27.096216 2.3871145 -14.480206 0.79433095 -3.198355 -8.835611 7.1460257 -6.354801 13.266579 9.382775 5.339352 -9.725271 -9.033512 15.248367 13.6202 -0.33410257 -4.4747477 8.642589 5.733818 -3.145209 12.099124 -21.629309 -17.508303 -6.4547496 0.94142586 -14.148179 -0.014835715 -9.025395 12.511573 -2.6254096 4.7477164 -11.93349 20.665583 -8.151486 -10.229154 -8.16188 0.81739616 4.52111 9.338063 29.37284 -9.805689 -12.163605 18.099428 -5.536812 -9.450279 -4.145368 -4.692217 -4.5857763 24.381155 4.8989725 -0.4059198 -1.6970918 19.014776 13.599854 19.033403 2.864868 21.093092 -2.450828 8.508793 -22.012924 10.121635 -2.1988852 13.108887 12.747464	1-O-(alpha-D-galactosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide having an alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antineoplastic agent, an epitope, an antigen, an immunological adjuvant and an allergen. It derives from an alpha-D-galactose.
54671715	3.5269363 7.274616 -2.990811 -0.70101655 -4.2639756 -5.628474 -5.2151513 0.5852956 2.8822694 5.901801 5.058514 -4.0672107 -0.66787165 9.543748 -0.21871433 -0.28301764 8.948852 -0.4289788 -9.525456 4.301228 -2.5378156 -7.0918574 -7.864149 -0.8350213 -5.848513 -0.71872604 0.5838718 10.277122 0.89894634 -3.8102922 2.0723202 -2.4283695 -0.98846877 4.5320644 8.37386 -0.7526222 -0.85317767 3.9963512 -2.2936983 -1.5147771 -3.7859201 3.772018 6.8307233 -2.6886096 -1.5272979 -5.4988003 0.933747 -1.1649553 -0.8586231 4.074139 6.577534 -3.177074 4.3370223 2.1739554 2.9233344 3.3514814 -0.80546415 2.5443828 -2.0365689 0.71697927 3.3891418 -2.06162 -4.4534225 8.269728 -2.3355873 -0.049957633 4.7781425 3.9276693 3.0637622 -1.806383 -1.1048721 1.3496715 -3.2977693 0.10816546 4.204523 -3.5827882 -5.366734 8.177607 4.7784543 5.2314134 -4.498357 -2.4780507 0.6541498 6.2847466 1.7607551 -4.360893 3.0161445 -2.635861 9.850256 -5.3055897 1.4063519 1.0198689 -2.03848 2.3230996 -5.198264 1.9911128 2.2757154 -0.113535024 -1.5103449 -2.9294941 2.0503771 -6.4639783 -7.88674 -0.29712978 3.7011306 3.4235928 -3.4579718 -5.936465 -2.6867998 5.431094 -4.800949 0.044973508 1.9722868 -0.6591102 6.681215 -3.8731086 -1.2695087 -1.1126093 6.216117 4.907346 1.6665839 1.3536935 -3.8585246 -3.5842915 6.018273 -9.473186 8.303577 3.4401503 -2.0002062 7.272786 3.2676697 0.8694717 -8.948556 3.8064847 10.59879 2.8222198 5.3064065 4.3036184 6.830498 8.047644 -2.548237 -2.3172545 -0.58970094 4.9441185 4.3563743 -3.3519406 -4.0716467 5.8945312 -5.323348 -1.0240427 -0.5051891 -0.29462302 -8.757628 1.7312708 3.3360643 -2.0100722 6.547516 3.4351614 4.5553956 -4.243342 -7.203807 2.3258245 -5.895263 -3.7655525 -4.832271 -2.0527813 9.908715 4.4168572 -7.118212 -2.624877 -0.19874631 4.009446 2.9641435 0.43256932 -2.1578307 -2.8481157 2.5980875 6.8120694 -0.24454932 3.967784 -1.2314506 3.562152 -6.478174 -0.7838309 2.7395518 -1.5967488 -3.4706588 1.0530407 3.3300574 0.3567511 5.1505566 4.7238593 3.5487487 -1.7226973 0.22738187 1.6142576 5.85194 0.07287202 1.8683958 3.727481 0.26895672 -3.2757556 2.6614494 6.9630127 3.0672388 2.3367367 2.3854625 -2.4617429 2.232847 3.88918 1.7596754 -0.42227376 -1.4964811 -5.4732943 1.180778 2.8943179 0.5582636 -4.313195 0.67095196 1.0423424 2.4080205 -3.8011997 -3.9155636 2.9313395 -3.7598321 -4.288665 -2.1726494 -0.5945489 -0.66186774 2.2980342 1.412128 0.53279316 4.9049635 -1.4551665 0.5303627 2.7498033 4.3371778 -0.14815803 -2.2831914 -6.1221466 -3.186804 -3.3251383 -4.998181 0.5073333 -1.9206841 -2.7833655 2.2769992 2.4609475 -2.0284145 -4.2423577 4.990354 3.6672108 -2.914283 1.9362589 0.5368393 4.163305 5.0929985 -4.8816905 -0.61486506 0.21023351 -4.36333 -1.0943573 -3.102667 -1.9960085 -6.775651 -2.9938009 0.75683784 -1.2693467 3.658935 -0.09472332 -1.1996307 -1.3735057 -1.2150666 5.8773303 5.368412 -0.593208 -0.024607152 -0.36926323 -0.9738562 -3.8115366 -10.191201 -3.9265876 -1.8037235 3.1663146 1.3954347 -6.080779 -7.491935 -2.050285 7.888167 2.4967754 1.3894676 -2.5257854 11.209594 0.70948786 0.1633219 -9.090691 3.3262148 -4.387344 -0.18392123 6.3993325	(1S,5S,7R,8S,10R)-14-acetoxy-4-oxopseudoguai-11(13)-en-12,8-olide is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and an acetate ester.
71627262	7.721904 13.1868305 5.57765 -12.936861 0.914028 -11.101278 -8.006228 10.137631 -10.233458 9.866383 16.652367 -12.351908 4.9724956 -3.4413884 -1.4672849 -8.897093 2.4367719 12.535963 -19.22562 0.42479858 -8.410436 -5.4063067 -0.12693319 -21.034262 -8.448163 11.671425 0.94389206 18.712172 -11.872274 -11.794322 0.30261663 -9.986559 -4.4203963 10.046948 18.589006 11.737271 -5.5467253 23.619364 -2.9647138 11.473832 -3.4351137 -15.619993 -3.0433607 -7.420883 -18.708551 3.1903107 -1.6475108 5.4012456 -4.2629633 8.849621 17.288076 7.2967405 13.305865 10.858252 9.590768 -13.959831 0.68080205 -2.6027992 -2.001831 -7.413776 -1.1549412 -19.449076 0.5260662 23.730217 9.985554 2.8100054 1.8371577 -3.228437 11.254045 -7.884115 2.083723 -1.3743452 -11.197182 8.969112 -4.3800926 3.0997996 -6.7677555 13.344148 5.694819 4.1218934 -10.890986 -2.7731268 1.1326 13.400197 3.051641 -0.3680013 6.342172 6.5709558 23.066082 -13.568205 4.39791 9.631464 13.453192 -4.046317 -2.78048 -1.5391771 6.4458246 -0.855112 10.937137 10.970055 10.962209 7.5795507 -10.411342 -2.387291 -18.645657 8.113764 2.5971503 -1.0656691 8.670889 17.373083 -9.8370495 5.9382205 -17.838049 -4.1188455 2.512223 3.230509 -8.160205 7.0564046 13.087012 16.155687 25.288536 3.644431 -8.451047 -0.46695057 11.692188 -32.506863 16.893637 24.33437 -0.049057156 17.16048 21.16261 -12.929561 -8.992464 8.6724615 16.221916 -5.11591 9.34084 4.278735 25.068771 4.2687573 -10.002702 1.0612692 0.44371012 8.994725 20.5489 -30.236963 -6.9521585 21.93902 -16.849236 1.3572551 4.266585 0.33063298 -16.913904 3.0299368 -7.09949 6.86962 9.134183 20.589046 29.337358 -4.023675 -21.52584 7.4888496 -9.86442 -13.4042225 15.419921 -0.24731211 10.407766 18.095394 -12.431261 13.609107 8.950829 16.90428 -1.9319912 3.0467896 -4.3880553 -0.87915254 26.245409 8.823949 -16.588385 -19.626934 1.4814517 4.274164 -9.182164 1.2945114 12.434853 7.240883 -3.9848754 0.5528731 9.930529 14.884457 3.0774016 26.289854 -1.7790561 -1.926113 -0.44048974 3.6411798 7.3550425 11.199656 7.2640777 4.022464 -12.683424 -0.7618024 7.697525 6.7609377 5.433959 -10.550479 1.9540403 -0.93814814 3.8037965 2.7816799 -9.568636 -0.21337855 9.958222 -17.660091 1.1451743 -4.0474358 -6.984927 -5.7537374 19.497818 -5.630661 -7.8600597 13.45754 -11.953819 9.996105 -33.58776 4.598385 -10.854973 -0.2543026 -11.517843 11.023817 4.4422474 6.022802 -7.622221 -10.599746 3.825688 0.98509294 23.818756 -3.7623982 -10.438459 -3.5158749 -1.7658902 -3.4657788 5.6785245 -6.391317 5.894297 6.9774404 1.6362362 -1.7751122 -5.968072 17.94123 13.13166 -1.593636 -1.875659 1.5977036 5.202039 -6.228762 13.812042 -13.660015 -12.772264 -8.346593 6.1613245 -10.082479 -1.8670907 -8.592308 11.24818 0.0437076 2.7917376 -9.908761 14.815865 -7.2353225 -9.364529 -4.9483395 4.41793 3.1615915 2.8004212 24.639507 -5.2831273 -8.786352 14.276062 -6.8738313 -8.5752735 1.0521344 -8.824512 -2.6597514 16.295555 9.543891 4.184188 -8.211285 11.958251 11.464808 15.570408 5.194181 11.536547 -2.444299 9.356238 -9.415503 7.088093 1.7350907 5.948575 9.280733	1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate.
91972303	10.6757145 10.79441 5.164201 -22.503284 9.737694 -12.586451 -9.446053 21.337698 -19.594683 12.371415 15.637961 -34.859528 0.084463686 -10.459988 -9.336399 -10.892388 -9.512234 19.986265 -28.254082 -4.9466844 -21.265383 -14.273798 -3.785224 -47.253735 -8.819159 36.76115 1.5915673 31.04606 -18.373884 -17.447401 5.8521514 -17.636778 -3.6299546 18.333353 23.098179 15.142456 -24.66442 50.050827 -12.426511 24.919163 -11.254308 -35.461617 0.7254709 -3.8960638 -33.043816 -1.9938143 -11.255994 10.673499 -1.6020234 22.90904 21.886106 10.527012 19.762936 17.998259 17.613653 -25.557755 6.462619 -2.937182 1.9665003 -8.7195215 -7.1865225 -37.99932 2.0235124 44.93636 25.713675 -3.3129768 -4.4479737 -3.1471725 10.239419 -11.747383 -3.4642386 -8.179342 -14.127136 20.317286 -3.8944764 -1.0938041 -0.9326068 19.887798 4.081813 3.0155098 -24.867626 -7.544935 2.5648332 24.380068 7.3952484 -2.4756281 15.605747 9.0387745 41.986923 -22.461271 12.391433 26.015139 20.789915 -8.8150835 0.64402485 -2.4921002 0.93737906 -0.984402 17.746332 27.151377 19.024971 17.63684 -19.777752 -1.1260625 -26.651308 20.728014 5.2251964 6.3723354 13.095872 36.293438 -15.612932 20.902033 -25.536814 -4.3353324 10.016908 -6.2511997 -0.9268929 12.282478 23.461626 34.7011 40.29446 16.691282 -29.504759 -1.8320476 12.071076 -50.770733 24.450466 36.734524 4.6453133 20.043165 41.653275 -26.663248 -14.117863 14.233597 23.621296 -8.98892 23.286633 12.707055 44.62022 -5.734631 -25.545816 4.004851 3.6315691 18.718174 36.149803 -46.261093 -17.458664 38.12738 -25.960423 5.722282 10.103181 0.47097665 -22.617174 6.4243784 -19.503534 12.649865 23.460442 34.649384 49.392044 0.3402422 -34.63924 7.948137 -22.307232 -28.135595 24.392042 5.0795693 18.726458 33.624275 -14.846974 26.323748 11.270746 29.496037 -7.011161 2.0538862 -10.068207 -4.2006693 42.547573 19.961664 -44.606632 -47.384457 4.4016576 7.1199775 -15.64528 4.17506 26.891127 14.069067 -4.3362565 0.20842744 22.538021 34.252647 7.0521345 44.39746 -13.127232 -1.742037 -4.592839 7.885667 -1.8436713 26.123016 19.943588 6.2172694 -24.414696 -3.813203 13.188271 12.124184 8.449637 -31.266546 2.6006508 2.0367799 -2.0985534 1.4317317 -12.700172 -5.4925017 19.440268 -33.893272 0.9902498 -4.539061 -26.859428 -7.5141077 26.757353 -16.017052 -9.774081 15.133101 -18.453194 15.833704 -63.228313 4.2901573 -19.733118 -1.8570579 -24.757534 28.858627 -1.6215835 4.319002 -20.639254 -12.5763035 0.94349885 0.7703891 40.12423 3.2525475 -12.343895 6.1074634 -5.3854628 -15.440729 9.279648 -6.7549047 11.911649 12.8726845 10.136236 -8.897352 -12.692802 24.16 21.769264 -3.494973 -7.0650477 13.6508465 4.0566163 -7.622807 20.650858 -31.067184 -28.056305 -14.886552 3.704433 -20.345095 -1.7202233 -14.565508 16.816769 -0.24491899 0.44889134 -28.394764 28.675108 -11.010763 -21.558475 -15.016262 1.5065699 6.082693 3.858301 35.837788 -14.589335 -19.381456 23.100597 -18.290277 -18.589937 -9.877254 -12.1867075 -10.8312845 30.817976 9.329139 2.8243506 -2.3756778 24.749233 20.84397 25.72294 6.3171363 22.638548 0.028633483 10.63187 -27.663836 22.824476 -5.008223 16.013182 20.958542	(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate is a C79 alpha-mycolate having a C53 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolic acid and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid.
71296200	4.678313 10.939818 3.8210282 -7.6988144 2.182167 -9.168143 -3.1370502 7.815897 -3.0130117 4.449277 8.895499 -8.489988 -0.4501484 -3.1767023 -1.6670606 -4.423475 -1.1792772 5.229093 -13.781087 1.9466509 -8.988911 -6.4354305 -1.8539917 -13.291217 -5.9551597 6.589242 0.6972911 9.091417 -7.285293 -7.8270645 1.0248927 -6.202505 -3.8536983 7.3801975 9.573976 7.1716447 -4.2023497 16.1185 -3.3600013 5.8353624 -4.9507184 -6.5193214 -2.382894 -5.657577 -11.200755 0.6219405 -1.0943705 4.6755033 -1.3175175 7.7280817 10.830197 4.242162 7.209816 5.7682023 7.808458 -7.9655557 2.8178158 -0.38540077 -2.7515852 -5.424189 -0.66158795 -13.467417 4.8046713 14.554657 5.4320636 0.1521864 2.8883882 -3.5097613 5.753899 -0.04516718 -0.3128542 1.1989564 -7.286241 6.792085 -3.5549092 1.3346996 -4.809586 7.691148 2.3463156 3.9349873 -7.898644 -3.3076236 0.5520533 5.8519063 2.2730248 -1.5774406 8.009443 7.6024995 16.171658 -6.177435 1.5057302 5.2228894 5.097424 -1.7443442 -0.7058348 1.4169381 4.886875 -1.2788615 6.9376326 7.172479 8.547791 5.714846 -6.982854 -2.7286007 -9.6386 2.408147 0.76948714 1.5667261 3.2434554 10.710002 -5.825417 1.8891693 -9.900218 -1.5122988 5.0400443 0.5593038 -4.7390747 3.3328514 7.589994 8.394713 13.530612 4.109642 -12.382595 -1.2104434 5.3280764 -16.379944 10.7204485 14.203912 0.9314767 9.046286 12.168884 -5.0798793 -6.942071 7.102599 11.36251 -2.2060776 4.768172 3.805524 17.742155 1.0635211 -7.808278 -0.8188782 -1.480084 6.3722157 16.501198 -18.42775 -3.229269 15.440254 -10.381605 3.0194638 5.9922833 1.8059504 -10.677988 2.1991863 -4.936241 5.36234 9.694507 15.415667 18.176165 -2.2846198 -12.641152 1.8973722 -8.544959 -8.458799 9.832886 -0.83792555 11.833709 8.31701 -8.736306 8.864983 6.917989 12.081407 0.520398 -1.5722713 -4.4392653 -1.4407423 18.670767 8.287083 -10.041741 -14.615162 0.0015699677 1.5915232 -7.6294866 1.7395171 7.704982 4.6330013 -0.1284848 1.7467551 6.4327035 8.656695 3.1688015 16.107038 -2.5017283 -0.15176941 -1.2138114 1.3493438 2.9476104 6.8197126 2.1957479 1.264581 -9.343361 -2.2299087 5.2667494 7.2476087 4.2176147 -6.1211905 -0.07578489 0.15976043 1.1427014 4.2548904 -3.0073724 -2.2784688 3.743506 -8.255498 -2.9729445 0.8429786 -7.1655993 -0.6172674 13.951346 -4.306099 -4.3619514 5.53401 -4.884242 7.125693 -20.947908 -0.4179853 -6.2069592 2.5903893 -6.568071 7.232493 1.3299874 5.15993 -5.6012735 -6.846344 2.4883268 -0.8835228 14.72704 -0.22841956 -7.0902147 -1.0626677 1.0657188 -2.4459906 4.752498 -5.8190594 9.278954 3.2780778 0.5163822 -2.4726045 -2.320122 8.302017 7.1071563 0.75045586 -0.11319716 0.988231 1.424114 -3.3403897 6.2646017 -11.249901 -6.86628 -2.54456 3.105679 -6.830962 1.6405334 -6.0135484 8.593722 -1.576644 0.72746193 -6.3588815 9.155087 -6.266607 -3.5855298 -1.6052595 1.6350931 -0.631845 7.2149053 15.839654 -4.407137 -10.1743 8.230607 -1.6341168 -2.5851295 -2.8607383 -5.007106 -2.1932068 12.629713 1.2993664 2.1270466 -2.1129007 7.776381 3.996881 10.61818 1.6429583 10.313988 -3.7904577 5.330958 -10.379491 1.1214525 0.3384949 5.99604 8.016146	1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
23557188	3.453417 9.313968 2.5484674 -7.584703 5.0485463 -9.971636 -3.0580876 8.383563 -5.2481003 5.8457165 10.7504635 -10.249575 2.8945298 1.218108 -1.1309942 -6.7691975 0.12660286 7.488494 -18.581224 2.115918 -6.9635153 -7.534112 -1.9254191 -13.793572 -7.7839675 9.050174 -0.5084203 15.029037 -8.251797 -10.744018 -0.15833963 -7.277359 -2.440004 8.138862 12.455341 9.505027 -4.7457256 21.146023 -1.4062707 8.052 -4.9546742 -8.860293 -3.8922708 -6.3242097 -16.923855 1.870495 1.2312526 2.6230474 -1.0260408 6.4192576 12.793653 2.1217608 9.80411 4.8627486 10.202923 -9.991884 0.8466562 -2.4408388 -3.096095 -6.489607 -1.569495 -14.062375 4.5547185 17.160105 3.8814268 3.3204613 1.3272401 -2.6006455 9.247822 -3.767631 0.08848564 2.1803493 -9.681949 9.750109 -1.9285783 2.5110724 -8.401742 8.821098 2.7068791 6.602989 -8.85235 -2.8582811 -0.56991136 8.026358 1.5425498 -0.769338 7.4812093 6.3748856 17.191147 -7.771985 0.10496917 7.4290504 10.013806 -1.4098176 -2.6844995 0.09765157 7.7953234 -2.1356063 9.143444 7.94685 8.915643 6.4345093 -6.2042613 -2.0079954 -15.212423 4.3412747 2.4184186 -3.675147 6.368363 15.495953 -9.363575 3.198044 -14.675218 -1.7622795 5.0256877 4.756383 -3.0910223 5.1276655 7.4804487 11.020381 16.77843 3.2362843 -11.322641 -0.7836816 5.9436336 -26.741262 16.260412 18.344276 1.3869276 12.493302 15.351081 -8.521723 -8.273358 7.825159 12.205122 -0.5748184 7.051486 4.1364713 21.546818 3.5768585 -9.0594225 1.9492686 -0.28712314 7.037675 18.631382 -21.095427 -4.0562534 18.027866 -13.894894 2.1302955 7.4616127 0.7439696 -15.44949 2.6021707 -7.4694347 7.5927687 9.402482 16.409422 23.83982 -3.4663277 -15.439842 6.4847813 -10.792027 -10.528671 11.84298 -1.9730985 10.570788 14.58262 -8.462056 10.1999855 10.644705 15.575728 0.09395781 2.716636 -3.3828828 -2.0555892 24.482931 7.215679 -14.467581 -16.606585 2.5149062 1.7846997 -8.394897 -2.2628026 10.926878 5.870713 -5.2922964 2.771872 5.2166967 9.271592 7.8530517 20.762236 -0.66062593 -2.8799105 -0.6096688 1.2675614 3.1053782 9.62188 4.3444014 2.593978 -12.629898 -2.7205687 6.0008316 5.41554 5.698421 -5.3956385 1.4374603 0.6723179 2.7407568 4.7271905 -6.263674 -1.2385305 4.8278584 -11.4137 -1.9631337 0.68078756 -7.325763 0.9798757 16.259798 -3.7833292 -5.4173217 8.615031 -8.756537 6.461372 -23.211437 0.15284126 -8.496073 1.5709006 -6.164211 7.5986695 4.5514154 5.914186 -8.0819645 -8.848521 3.3582659 1.6489528 17.53247 -1.933548 -8.986114 -0.7162442 -1.2125599 -1.049696 5.1172433 -5.6052585 5.8983045 2.235933 0.9853793 -1.8843341 -3.4485407 9.763248 6.8901167 2.2535377 0.70449156 1.2110655 2.1961248 -2.675736 7.8914065 -11.754833 -7.6140575 -5.4400597 4.346215 -9.070698 -0.87570965 -8.488356 11.850594 -0.3618964 2.1781387 -7.8112335 9.984608 -5.376464 -7.7484975 -2.7068431 5.8913774 2.1208482 6.393559 16.954609 -5.2194905 -9.501818 8.593954 -5.6278806 -4.800226 -3.0916324 -6.913559 -2.0446897 11.685744 3.4994047 4.9638925 -4.4704957 8.461625 4.9817486 12.909806 3.003617 9.807596 -3.4095418 7.423445 -10.628964 1.5970321 3.3678195 7.167018 8.422393	1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine(1+) is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and 5-oxovaleryl groups at the 1- and 2-positions respectively. It is a conjugate acid of a 1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine.
71728430	3.0262926 8.800571 2.5195856 -6.948585 -1.5786645 -6.2393084 -5.758269 2.3037663 -7.956651 6.4208736 10.97268 -6.42426 2.5228956 -0.26839575 0.5012912 -3.2486467 3.382745 5.922061 -12.180763 2.2168808 -2.6709611 -2.1428463 0.60672736 -9.672037 -4.9546223 5.067362 1.6618165 10.0415 -4.8891993 -6.1942835 1.1961311 -6.4250774 -4.511195 4.8158383 12.007625 6.9646864 -2.0175452 11.17829 -0.9691005 5.57523 -0.007943019 -7.9262753 -2.2859817 -2.8676956 -8.633708 1.7913395 -1.229642 4.0114694 -2.6289968 7.1347237 8.591872 5.4589314 7.0388064 5.275711 3.8416371 -5.797557 -0.0057177544 1.333465 -0.43001845 -4.408988 -0.3263405 -10.523552 0.79772365 12.560764 3.6803114 0.7124567 2.7566886 -1.0140946 4.862571 -6.1164923 2.4361324 -0.7702975 -4.4028807 3.085497 -2.0665035 2.3021283 -3.5084112 8.5683155 3.7970166 2.8323104 -5.3393755 0.16039169 1.9987313 9.245195 3.1498423 -0.76341915 1.4968078 2.2339196 13.025857 -8.010113 2.4509194 3.2883394 6.7996225 -2.1624851 -1.0274392 -0.22007969 0.4062538 1.0716239 3.0208502 4.7363133 5.351158 1.6887491 -5.901785 -1.7394917 -8.114104 4.6036468 -0.74676156 1.8884684 3.7478037 7.6990466 -4.52377 1.2952514 -10.590671 -4.340118 0.60398155 1.4350961 -7.1874046 7.081324 6.357088 8.49424 12.81115 1.5867271 -0.8850215 0.029759463 7.951814 -17.413906 9.261723 13.593338 -3.3195786 9.861496 10.252229 -6.684569 -4.9776154 4.1233926 9.369028 -3.2240667 3.2157748 1.5683957 13.484947 3.3950014 -5.450867 -0.10837488 1.8240969 4.927008 11.13091 -16.28237 -3.8410935 10.844404 -8.797886 0.22021131 1.0485802 -1.0183016 -10.206618 2.7926633 -3.3526573 2.7081113 3.5141711 10.497355 15.827802 -3.2922566 -11.520862 4.2330294 -3.2627962 -6.1973453 9.421607 1.2022607 5.7463136 9.437975 -4.802355 7.0882673 2.4623938 8.4068775 -0.21902734 2.2945616 -1.571424 1.4574068 13.677267 5.2304387 -8.9342985 -7.9534845 0.08971678 2.1761987 -5.6846433 0.936667 7.3949733 2.6683989 -2.7832043 0.069978185 4.91704 7.521942 1.9911023 12.027166 -0.20515954 -0.7154602 2.2031467 4.0122395 5.5932374 5.487425 5.1769423 2.824087 -2.103313 0.85569483 3.0566895 2.1500134 3.767376 -6.1797123 0.28534067 -3.4249978 1.8315588 -0.49061787 -3.3969965 1.6363387 6.6693873 -9.151547 1.6821218 -1.745738 -1.5025191 -5.5105553 8.223061 -4.5430493 -3.5191844 8.854813 -5.5785427 5.4781284 -17.933458 3.7664642 -7.427369 0.55621517 -5.6225004 5.849042 4.617931 2.4467313 -2.1544516 -6.5137815 3.0260818 0.41631982 11.509451 -1.7240003 -8.460745 -4.9209595 -1.862708 -1.8993187 3.0740888 -3.2416525 2.6962018 4.5552974 -1.6475563 -0.4273359 -3.7571392 11.437417 8.551202 1.7138548 -1.4177727 1.324052 3.9458923 -5.8991203 8.917709 -5.1050196 -8.17029 -4.324976 3.8145328 -5.8883705 -2.3200703 -4.589425 3.8993292 0.8288553 4.6003366 -4.484953 8.7375765 -3.810862 -4.5808587 -2.4063659 -0.58997107 2.0298548 1.0873244 14.279025 -2.2953272 -1.611153 8.329357 -3.8665566 -6.431176 4.3647733 -3.050901 1.0971099 9.233892 6.248133 1.4307884 -3.9720604 7.6462708 7.0214977 6.0897937 1.5521777 7.5563674 -1.9863751 4.634305 -4.7467074 2.706695 0.21260731 2.430025 3.5928476	3-alpha-linolenoyl-sn-glycerol is a 3-acyl-sn-glycerol where alpha-linolenoyl is the 3-acyl group. It is a 1-alpha-linolenoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-alpha-linolenoyl-sn-glycerol.
129626814	12.533567 24.282093 5.3846555 -9.354059 2.8003645 -31.503742 -7.080224 14.516734 9.548601 21.103369 20.259365 -19.704792 -5.4602537 17.093906 7.4098186 -9.0694895 14.099986 -5.617004 -40.106426 17.848774 -28.422274 -26.685043 -27.311085 -16.229956 -26.646463 11.052538 6.77159 30.008942 -7.6297326 -21.022202 0.24652566 0.76643956 0.7140554 21.672901 30.68348 6.4690657 1.8659858 21.956928 -5.3795705 5.6524 -20.863922 0.65861773 5.5915494 -7.6670294 -18.954296 -0.79284877 11.309614 -0.37534246 -5.73968 14.801208 26.596067 -5.1909003 19.47281 6.719073 23.013014 0.4923665 3.1805735 5.753022 -10.520569 -11.684741 12.618919 -19.15333 6.7105813 20.748238 -8.060812 -2.896083 10.8737755 6.6372986 6.7507334 -3.9825888 -4.5840383 11.252061 -25.464445 6.8103757 1.9257588 -4.396263 -22.706614 14.938285 8.531894 8.875335 -11.5465 -13.647429 -4.2482514 13.740344 5.168026 -9.488664 19.56059 5.209914 25.553232 -12.073287 -0.14939131 -3.3138607 2.4581518 5.270601 -10.411552 5.1014595 15.230586 0.344719 1.5952953 0.27946973 11.939474 0.7636931 -19.850708 -0.054150295 4.6569557 0.7552977 -7.1399527 -7.537752 1.9321064 28.11113 -26.89366 -1.7609626 -4.214553 -2.4353232 23.254034 -6.9366245 -3.2810695 0.26427317 19.8856 19.572424 22.959997 -0.2661987 -29.419004 -2.997681 16.847918 -33.3938 37.849392 19.774485 -8.940961 27.32162 15.064686 2.7141104 -26.098251 20.558838 32.856216 3.983647 14.09287 2.0425858 34.55719 22.31548 -7.599149 -4.2147746 6.532948 20.15318 28.656658 -24.838737 -10.858659 31.661898 -27.183561 3.3662815 12.984874 0.31719294 -28.11405 3.7312577 0.11885391 2.3577893 25.797714 24.058718 29.243835 -13.581642 -21.316498 4.7057385 -26.448133 -14.207866 -2.5475774 -14.884257 37.381176 13.158891 -23.582518 -4.216663 5.9554005 16.491411 12.92184 -5.3739376 -1.5444139 -10.090698 23.178278 19.841099 -1.316185 -3.9157488 -3.0455933 5.4138746 -13.698976 -3.093872 15.16304 -0.23447816 -1.4474933 -5.6592402 6.72986 2.5924683 21.66472 19.409222 7.379007 -8.385239 -5.2350206 7.8909645 8.429057 -2.4087698 -0.27167916 2.1233318 -4.3207693 -8.821178 17.605507 24.869055 7.7549124 9.450812 5.227745 -2.4733427 15.186395 19.594995 3.6666594 0.17077711 -7.8363223 -1.7741468 -1.3325195 14.478054 -2.5732832 4.406457 12.572229 -0.8983928 2.1591952 -15.528354 -11.945358 8.606532 -14.067649 -19.38806 -9.817533 1.0634634 1.011795 4.6203084 -1.7580152 11.161827 -1.444331 -5.1224947 3.4667554 4.6891475 23.309425 -4.1072025 -2.916097 -12.556877 0.9574282 -1.4870359 -5.611335 -5.11476 9.379087 -0.63923514 1.1141509 -1.9022169 -5.3239217 -7.1682467 17.357965 8.805291 2.3126266 4.853914 -1.2832264 17.850554 9.073505 -24.16867 -5.3380013 0.62805915 -7.4828315 -6.0463915 -5.36528 -2.4093628 3.2865093 -6.9847665 7.9069896 2.2564046 15.515018 -7.2408247 -2.295948 4.496816 10.274084 4.209285 32.04811 5.6408157 -1.6265326 -16.38382 -0.74383885 -1.6961076 -3.7071679 -10.779529 -6.9241185 0.19843444 15.073088 -17.191229 -12.8667 -11.042088 17.888996 -0.90880716 18.296347 -1.5276625 27.487211 -6.9616838 0.19462991 -28.465204 -2.9852297 5.910769 9.162459 11.528889	Beta-muricholoyl-CoA(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of beta-muricholoyl-CoA; major species at pH 7.3. It is a conjugate base of a beta-muricholoyl-CoA.
5461058	-0.016937576 1.1344354 -0.056003153 -2.0306854 -2.8306468 -3.5586576 0.73559564 1.1506668 -0.7735136 0.5232211 1.5232741 -2.5169702 0.17500675 -0.6669409 -1.2181637 -1.0819409 -1.0544302 -0.53982913 -2.2315457 1.1834575 -3.19107 -2.8502634 -1.4113617 -2.6247582 -1.4314215 0.36253065 0.9183485 1.3474838 -0.88480884 -2.440682 -0.9103517 -2.3615544 0.096151285 2.259159 1.6491948 1.7775066 -0.4508905 1.5495038 -0.020447843 4.1954007 -1.7432339 0.16821355 0.14181831 -0.36804476 -2.0721273 0.57647943 0.6025554 0.47911876 -1.3120923 1.400825 3.1222293 0.64382106 0.20745045 1.8870395 2.0162168 0.70334816 1.090641 0.1631535 -0.52960795 -0.4119134 0.029194977 -1.4988936 0.61966085 1.8926398 -2.1622143 1.6697991 2.2998114 0.83454204 0.8169637 -0.17588261 1.3835106 2.6098943 -2.548709 -1.380221 -1.8360057 -1.4781499 -2.0731518 -0.23757777 -0.3718803 1.9104257 -1.7914997 -1.8703789 -1.0407495 1.4579982 1.1713786 -2.3367019 -1.6757656 2.0957167 1.0228394 0.8422495 -0.8853602 -0.21978931 -0.8202569 1.7518872 -1.509109 1.8547374 0.6527835 -0.5114058 -2.1636832 -0.47427362 1.1420271 -1.0138445 -1.7273489 -1.5122616 -1.1439971 -1.1298397 -1.8753674 -0.54798925 -0.89670545 0.8753013 -0.39203066 -2.051296 -1.5266794 0.11855658 0.6676742 -0.45926914 1.2568336 0.8794991 1.1673284 1.4278947 0.90260446 -0.34192804 -1.1005605 -0.9137678 -0.07032512 -1.2935466 3.2799952 3.2637608 -0.468789 -0.40835038 2.5114574 0.43731633 -2.9346342 1.0546861 2.096852 0.89462656 0.11925152 0.16551591 4.6194377 -0.2763166 -0.6319377 -0.22700638 -0.53496355 2.0787594 3.177675 -3.2018476 -0.8196462 1.2031587 0.24758823 0.3907208 -0.65017176 -0.6873261 -2.8151057 -0.014578074 1.3910123 -0.23570216 2.7124612 0.690376 1.3485125 -0.3857035 -2.75012 0.9224646 0.16947296 -2.4049716 -0.7520534 -3.1533885 3.152844 1.4791017 -2.1570854 0.37903434 -0.475316 1.857578 0.60319567 0.94718987 -0.19298886 -1.1834676 2.7534757 2.842226 -1.3410565 -3.2846797 2.4715946 -0.68306154 -2.6912284 1.2667992 0.8819517 0.117616445 -2.014554 0.93274856 0.98419696 1.5979244 2.860464 2.8343623 1.7195493 -1.3529222 -1.3067288 -0.21289584 1.8333402 1.0617198 -0.025807612 -0.99426806 -2.8155503 0.3192795 0.6555375 2.54153 -1.2414606 -0.4742923 2.121399 0.35124668 1.782752 1.5861307 0.17889968 -0.8846075 -0.52175677 0.06574403 2.2011485 0.183213 -2.3719149 -1.1677078 1.6511307 0.5336778 -0.2200278 1.152115 -2.3280175 1.3509684 -3.328014 -0.13261142 -0.7868352 1.4755323 -2.274705 1.1595389 0.6017631 2.0642557 -2.1304326 -0.83669865 1.2739868 -0.23393095 1.2992084 -0.91344047 -0.57693577 -0.30074388 0.3917817 0.8663359 -0.7479056 0.08051787 0.6690074 -2.032939 -0.19281182 0.7530016 -1.7146013 -0.61789644 2.7786407 1.2597754 -1.1971824 1.4775566 -1.1483114 -0.040491868 1.7096493 -1.026184 0.8391986 0.21854642 0.5231768 -1.6264863 -0.0498676 -0.14936183 -0.8073325 0.99199843 1.2612264 0.0017414428 1.6909525 -1.7086942 -0.22628854 0.10926883 1.706991 2.9960682 2.2907512 -0.20995164 0.7785145 -0.6954462 -1.697683 -1.1474003 -2.28143 -0.07287757 -0.565426 0.08548296 2.161979 -0.595327 0.2141397 -0.14286548 1.1274838 0.16894045 4.6274314 -0.64535844 2.1137772 -2.5395293 -1.4334173 -2.3939998 -1.3193758 -0.5958581 2.5572066 0.992844	Methylmalonate(1-) is a dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of methylmalonic acid. It has a role as a human metabolite. It is a conjugate base of a methylmalonic acid. It is a conjugate acid of a methylmalonate(2-).
15942303	1.8004944 10.177604 -2.8941448 -19.252184 -8.434754 -13.498434 -6.8955927 10.769002 -3.8094127 18.940294 14.740515 -13.422615 11.525197 10.438873 10.168002 -16.451113 12.352434 0.057671398 -35.60711 -8.957441 -0.4321152 -16.32449 -13.522875 -22.596554 -12.7390785 -1.8075373 6.9131823 38.065243 -11.101711 -16.211767 -3.061466 -0.5557872 6.9742227 7.9834123 28.019976 10.243947 -2.2046952 14.66346 1.3379912 -0.77325237 8.280732 -6.595646 -1.4275315 -16.517653 -20.32812 8.45501 0.084460095 6.3966427 -3.0622525 17.476463 19.008875 -9.513237 21.95547 19.987782 17.461824 -7.807126 -8.328744 -3.8746426 -4.6582675 -16.42297 12.399321 -17.07801 3.108508 27.221052 -11.261468 8.253958 7.2351475 -7.0335293 18.605284 -3.3189864 11.610036 11.532524 -28.59298 7.7254643 -6.7262774 0.90880156 -20.114098 10.500978 8.459659 -10.146564 -16.483747 -1.9118501 -8.099275 10.136282 5.1558537 0.08594221 7.627983 -4.0739493 17.817638 -7.393691 -3.1479783 7.988951 21.955265 3.3782153 -1.1918133 -2.8491094 16.902475 1.036637 9.725126 -4.298786 11.052466 -0.4293731 -21.08156 -10.101861 -8.359039 11.926576 -1.3148767 -3.3319216 14.352932 12.551544 -11.285363 7.696268 -23.400545 -4.63213 -1.688763 -12.153619 -12.601299 8.866141 16.501995 29.257381 24.335947 4.668711 13.565311 8.711618 5.8803835 -40.83728 25.199745 23.2573 -8.383267 23.054243 13.73468 -3.7574058 -24.384909 18.800041 28.468945 -4.2266135 0.9202239 7.139711 45.69256 25.17633 -18.750574 0.6605749 -1.6840515 17.19203 21.615698 -53.82191 -9.037933 14.468885 -36.617367 6.146865 -8.260796 0.16808838 -37.866314 15.653147 8.30987 -1.4913272 20.06384 31.712002 42.886623 -16.205872 -38.34527 9.416126 -10.156567 -20.846085 9.236341 -3.2368712 14.318676 25.40686 -19.195877 6.157625 12.8053665 27.08257 -0.05027593 7.3702493 -14.735812 -7.496574 31.70243 23.154661 -13.146257 -13.470982 -3.1572254 1.6180065 -20.263689 -2.1044235 21.222977 6.0363183 -8.52756 -1.904074 1.7104993 4.536022 3.7306778 31.50622 10.599648 -7.2560554 2.7497325 7.2740607 16.479507 1.9261489 4.7630124 11.319559 -3.1216958 0.76479983 13.781645 16.515959 -0.01935542 -5.7340207 4.888964 -8.898411 6.8269987 5.405804 -13.477061 8.125491 -1.9576643 -22.264208 7.78456 -3.1907656 5.818033 -1.5669001 21.751457 -7.095467 -2.5167947 19.964758 -16.268179 13.74376 -30.124338 10.200238 -12.549212 6.7341657 0.92804897 7.575066 3.2431571 6.726782 -9.735434 -13.098586 6.8334966 3.7439969 14.288388 -13.005999 -15.262252 -20.523888 -5.0077033 8.315228 0.022123992 -9.65549 -1.187998 9.40788 -0.49167907 -2.953288 -8.651142 19.472809 8.5427065 -1.0201864 -0.40286943 4.3688626 7.08252 -3.449179 12.092463 -20.147474 -10.097555 -5.343314 -7.07025 -26.1419 -9.010511 0.15781657 3.2925653 13.9973135 12.69605 8.747093 13.381986 -6.878558 -11.162067 -4.7006783 10.712472 5.779227 6.5831857 23.317554 -2.358308 -1.5763915 12.348446 2.1386552 -22.190577 20.460209 -15.081446 -5.2471466 17.875565 -6.7020993 -4.7605033 -6.585358 28.154858 18.352524 19.971577 5.785942 17.97807 5.561126 0.94667006 -17.973738 3.7819316 9.783072 9.043441 6.7955914	Trans,octacis-decaprenylphospho-beta-D-ribofuranose is a polyprenyl glycosyl phosphate consisting of beta-D-ribose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-ribofuranose(1-).
49792006	4.4958982 13.054459 0.25786358 -0.08863984 1.1489446 -17.353537 1.4193649 7.4137497 13.052293 3.3773248 5.1943665 -7.7047496 -6.0682926 15.185114 3.1031456 -2.878423 6.3961983 -2.6560285 -25.186771 11.895569 -9.574892 -15.526627 -11.670936 -4.327988 -11.034766 1.4056052 -0.6186186 10.188849 -1.5309932 -9.362163 -0.1566231 -0.7365871 3.3724542 9.362401 17.130335 2.641537 0.7042439 9.468678 -3.2524235 -2.2364314 -8.673067 5.027716 0.07531069 -5.37839 -6.801726 1.5547553 3.5423987 1.8649119 0.9674338 7.9589252 12.3491 -5.7435837 8.356808 3.6407056 12.556927 -4.150778 -3.7628572 -0.30144638 -8.686318 -2.472509 3.6516685 -3.8772938 2.7732162 7.2677436 -5.007402 0.44589743 2.9755068 5.8220587 3.6122904 -6.2018886 1.9895564 4.9280467 -12.285944 4.058322 0.2531269 -3.3932016 -16.091854 10.233328 4.229814 5.026645 -6.7781496 -9.642476 -0.17955777 3.0969336 -1.187489 -2.3016865 12.010492 3.6233776 8.764641 -6.809589 -3.1119773 0.621305 1.9688078 1.2652872 -6.5971785 1.1598829 10.554107 0.19201902 3.4985783 -2.7775815 6.0101795 0.018934906 -13.703911 -1.3721837 7.699353 0.67858773 1.615607 -4.1030912 1.9498506 9.582829 -10.228208 -0.09705582 1.0474004 -1.0695254 15.100874 -4.4666705 -1.2623158 -0.39151943 10.872654 6.2687125 11.925226 0.35803694 -17.768904 -3.4234886 7.8922663 -19.02658 18.204311 8.674309 -5.365666 11.664587 4.2532234 2.8206062 -15.745998 13.703683 22.193275 3.324481 12.180363 -0.016548544 13.991667 16.190159 -1.1602957 -2.916844 -0.3737165 5.7196603 21.271267 -6.048998 -4.4802513 19.312431 -12.944749 1.1007581 10.682478 4.796715 -18.840546 -1.177159 -1.201581 4.3531985 16.434595 11.378857 13.030694 -7.089382 -12.3352785 1.9441723 -16.828072 -1.8931711 4.466338 -8.1967 23.704182 8.040024 -13.04353 -2.7667372 8.198397 9.592682 8.752429 -4.652448 -2.043217 -2.8567674 14.276423 9.555141 5.4292607 3.671258 -6.513463 2.6799538 -7.210719 -1.3840915 3.083902 -5.165403 1.003299 -3.9402905 1.3567746 -3.0424743 7.8569183 8.0293865 2.251344 1.0266913 -3.974327 5.8140745 1.6229386 -3.2897005 -4.004865 1.7047341 -3.4304922 -5.609042 6.5756006 12.445064 7.4718475 4.690251 -0.5650395 -3.2424414 5.1542373 9.832075 4.138998 -0.20282 -6.5821924 2.653335 -4.6900015 5.4444447 0.902095 4.253436 4.757375 -5.0823 -4.4376483 -7.956861 -3.6596537 4.5435514 -6.403574 -11.469214 -5.998139 -3.2335615 3.2917876 -2.9753656 0.89143425 6.3529105 2.234185 1.4132447 -4.002392 -1.3170943 11.29919 -1.7206007 -6.554236 -5.559041 0.46351442 -5.8885674 -5.273199 -3.0672982 8.733902 -0.2581183 3.3241081 -3.1581151 -1.1566429 -2.8101628 5.2965255 5.307094 -0.4269569 3.2184305 3.1400185 9.327947 0.08044334 -14.379603 -4.9942827 1.2257725 -4.688457 -2.5172076 -1.5912474 0.42432204 1.1619909 -3.8964832 3.5719333 0.7649848 4.4800158 -1.1769227 2.2004337 2.8265853 4.3571095 -3.9652543 14.692796 8.845599 2.3084009 -9.347339 2.8245466 4.2188354 2.4667058 -8.064101 -4.8615804 1.2883762 7.374845 -10.62333 -4.4342475 -6.259893 8.523374 0.7549758 1.7879474 -5.111863 16.486856 -6.0237427 2.1626503 -11.409453 -5.3868303 0.2119814 3.5624218 6.204118	DTDP-D-fucose(2-) is dianion of dTDP-D-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a dTDP-D-fucose.
21252274	4.9578133 5.6686254 -1.4952815 -4.304302 -1.7379223 -8.320476 -4.4014883 1.7195641 -1.3296311 2.777744 2.9083803 -5.5863338 -3.152714 0.44124717 -2.710739 0.38791612 6.1708913 0.6729005 -3.8729355 6.3225665 -4.5746827 -1.7099694 -8.061042 -6.1130047 -2.9531069 1.2802815 2.6399465 7.639607 -2.6148934 -2.1610837 0.8958466 1.1111075 0.83895475 6.3385644 5.6186886 -0.065766715 0.39129806 2.8444428 0.31329322 3.35959 -6.307646 1.2303672 4.644759 3.3175755 -3.914725 1.0031657 1.2190719 -1.1701231 -1.8900216 2.2858903 3.00918 0.12661536 -0.46309662 0.26798168 0.64672154 2.1318817 1.4721603 2.4820342 -2.7315345 -2.0065591 2.5169184 -2.963553 1.5034457 5.5832253 -5.1744814 0.91313916 0.36243945 2.4335053 1.0945656 0.68764186 0.2721387 4.528577 -4.477654 -1.1775577 0.15470047 -4.1928086 -3.6356297 5.358604 3.2606816 5.5507603 -6.575948 -5.9498453 -2.4802394 7.4898963 4.845193 -6.832806 0.88820845 1.3416767 7.9989915 -3.590264 -0.47446257 -0.9772257 -3.2269142 5.2121677 -4.3793297 3.0642588 -1.8108692 -2.3985753 -3.0302176 -0.16886193 2.3814733 -3.6084492 -6.5764465 -1.3523089 2.9163952 0.25094187 -5.008722 -3.4721055 -3.3991969 7.1480694 -2.3863387 -0.5657112 0.8435899 2.1511767 7.145872 -7.2129316 -0.3190717 3.7789717 4.9185567 4.7526793 0.38038877 0.018478539 -4.0048575 -0.27907288 3.1512141 -6.5433598 9.390977 5.773086 -1.4407169 3.8609545 3.526081 1.9528847 -8.9883 7.6673756 8.757205 0.5820857 3.2406356 2.4229796 7.922407 4.4038515 -1.138884 -1.5899891 3.5446222 4.2621098 5.779921 -4.5087366 -5.985399 9.98395 -3.7296052 2.5364811 1.4755331 1.6850289 -0.14812194 -1.2909139 -0.54342794 0.8745923 6.7677016 3.7784383 6.2739086 -2.400613 -9.838107 -1.844265 -7.841422 -2.7527611 -4.4086947 -8.187832 13.14302 3.6636355 -4.4228334 -1.9106019 -3.0544734 0.10584378 5.398848 -0.11324461 0.2003931 -0.8751885 3.2210352 7.848255 -6.1360054 -1.4341885 3.5024579 0.725158 -5.0463905 1.6027498 4.633604 0.31650198 0.9184921 -1.644225 0.07596569 3.7106566 8.682692 2.286442 4.984297 -3.3449776 -4.0595555 2.881699 2.1965396 0.97885466 1.7183832 1.2970299 1.3751793 -1.1804332 1.9770746 4.41671 1.6510421 2.787861 4.180106 2.2623787 0.28083268 7.3760986 3.357157 -1.3735573 -1.8084989 0.3389096 4.3148494 2.8142028 -2.1732647 -6.4666023 -1.62193 1.0249306 4.599312 -0.80649287 -3.634217 -0.68556213 -3.7713666 -3.3450162 -3.9522126 0.40937573 -4.189464 3.1129723 -1.3937329 -0.8489903 -2.747748 0.16924432 2.2034643 5.0034437 3.1203883 1.4557601 -0.95105666 -1.7870481 -0.46221906 -2.6457703 -5.2417917 2.147293 -2.8825881 -3.7854788 0.51633966 2.738498 -4.825448 -0.5904779 8.7595215 3.2512746 0.021120567 0.84209216 -1.3066643 4.2867393 4.0503187 -6.3241696 1.054762 -2.3615906 -3.6568835 -3.1260347 -1.7386926 0.6784592 -1.50284 -2.1423216 1.7370616 0.75886565 5.6315265 0.1762832 -2.383128 1.9295288 1.4678417 2.8887484 7.3790483 -1.6150694 -4.0020213 -5.5210342 -6.400924 -1.7084488 -4.941777 -1.4544681 -0.48478907 -1.8942301 1.2081912 -5.1912665 -1.2968717 -1.3564093 3.103395 -1.9978327 5.5539255 -5.1415906 8.479299 -1.3478338 -1.6039877 -9.414844 0.014638409 -2.871925 2.7309 4.358832	Gly-Pro-Hyp is a tripeptide composed of glycine, L-proline and 3-hydroxy-L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a glycine, a L-proline and a 3-hydroxy-L-proline.
86289751	-5.8885922 33.137875 17.129652 -18.401642 1.6073468 -74.41881 1.2515134 7.7350116 26.530594 20.900715 13.209537 -28.703043 -28.072365 11.4156065 13.708281 -15.145917 16.073132 -19.777718 -93.508705 38.39793 -30.060858 -59.967197 -38.742493 -39.77025 -32.18457 20.917082 14.712827 36.06325 -5.7878084 -31.72773 12.507897 -20.003084 5.7246194 40.99941 66.08915 13.582708 -26.193947 58.198162 1.9011532 13.314764 -39.202972 0.28466448 -4.141353 -0.96094275 -27.849367 -0.8839435 -8.383611 31.775234 -9.221946 80.35814 38.956818 -3.2386825 44.00345 18.248796 57.43897 -10.027132 -7.0238423 36.174698 -11.237915 -15.658262 14.588316 -43.900288 9.175355 43.59124 -12.726124 0.28655884 19.097006 8.787174 4.38528 -27.176878 1.6926141 12.930253 -46.323215 21.75489 -5.7683477 -19.129265 -59.27912 45.82227 1.7271796 13.42187 -47.087105 -28.145947 -16.431814 24.334366 25.692656 -13.211075 34.26389 15.681668 50.901093 -19.03123 1.1447326 9.711908 7.575732 12.906428 -5.819711 -11.849033 30.494268 8.217918 4.4940004 0.19863811 43.970806 4.2538466 -55.093655 -6.710636 14.865071 19.628109 -7.3644023 8.246582 10.302119 36.285305 -33.82855 26.186495 -4.804111 -9.170454 52.551662 -33.620342 -20.458832 27.862442 44.9772 44.134068 48.08892 19.96046 -49.21784 -12.192812 34.507397 -88.49191 66.78007 49.63404 -38.654095 38.535923 19.895525 6.839255 -54.266113 64.92415 82.749725 6.3729253 20.720646 -7.3162065 81.37934 43.878304 -38.01415 -0.67410815 13.127655 27.104427 92.15406 -58.72604 -33.460575 74.09866 -54.56329 8.068577 29.274918 15.834687 -45.842678 20.387403 -4.8815928 23.537626 71.307144 54.23604 91.86095 -16.58944 -79.61801 3.9077728 -40.975212 -15.357236 32.186996 -7.3459177 102.43995 40.223866 -47.79274 13.78279 31.605963 52.894375 27.054415 -8.334725 -17.621725 -0.1807244 75.410965 58.03059 -34.698624 -33.533726 -32.346275 8.784372 -43.035202 8.827657 18.119589 -0.42999697 3.6769369 -23.519508 24.648293 14.579446 29.078312 40.09178 5.254484 17.45337 3.884028 27.422926 12.531823 15.726421 18.605621 9.941571 -8.674437 -5.0227246 24.73718 51.330673 21.720953 -17.372343 -2.8556666 0.5088758 -0.18083045 26.61379 2.636671 -11.346309 -14.797744 -27.93358 -13.542926 28.185143 -21.575274 -5.470627 32.84287 -23.458916 -11.434211 12.271473 -13.425258 41.84955 -49.04846 -25.230806 -41.42688 16.779753 -0.8718915 35.554302 -0.35383147 12.4498205 -2.9319844 -6.032467 -1.2172601 3.517172 51.577637 -1.0302839 -58.153538 -23.241602 -7.7899365 -7.314244 6.103249 -16.081808 35.303722 12.332542 6.7252297 -27.81158 -18.480474 9.1198435 25.259531 10.486275 -21.194395 23.866385 21.78934 18.328608 13.706895 -58.624264 -31.46103 4.524437 -17.864008 -33.92867 6.6299806 -12.866296 17.103945 -14.376309 26.205797 10.448318 50.789368 -18.383232 -3.7448232 -3.8262408 3.5630434 8.924382 53.756924 65.64602 -14.963678 -28.426243 36.22977 15.387359 -9.857598 -5.9033628 4.8391037 0.69528496 50.49645 -22.145824 -18.199747 -10.495716 52.43278 19.330332 37.161217 -20.185316 71.81587 -9.907354 19.009523 -66.76246 -2.5482602 -13.12623 37.690754 23.07494	Ganglioside X2 is a sialoheptaosylceramide consisting of a branched octasaccharide made up from one sialyl residue, three galactose residues, two N-acetylgalactosamine residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage.
135398718	-0.6047138 5.1835585 -7.2537837 -17.838894 -11.3707695 -4.8381963 -8.79458 7.246825 -5.9461255 12.973877 14.414603 -13.285009 13.367585 14.143793 8.117055 -14.091769 11.038979 2.4465547 -26.65222 -10.423059 3.3815622 -11.186115 -6.1587076 -17.993797 -6.470921 -4.0860324 5.3146076 33.12676 -10.475866 -12.704195 -2.5676048 -0.8196889 5.06005 5.6930366 17.014168 11.782388 -1.8052799 8.835533 1.4875256 -0.6806576 12.7381935 -6.831923 -0.50080866 -17.776182 -13.569966 3.3633468 1.6343508 1.0416121 -0.72715354 10.860978 15.048882 -6.895214 15.24155 19.178154 7.8665185 -4.301013 -6.6883 -8.310949 -1.9020101 -12.193601 7.3515377 -11.634253 -2.8097904 20.085476 -8.620926 5.9354243 6.378462 -2.273295 12.926683 2.8120832 11.028166 6.2857513 -20.709118 2.7574599 -6.6508036 -0.532789 -14.275397 9.696025 12.511692 -2.5970237 -11.6642 -1.3682101 -4.2135835 10.22442 3.9618118 0.56932205 1.5643244 -7.2258186 16.141273 -7.549557 -4.355475 5.995302 17.988058 1.8963714 -0.45921636 1.9987469 11.5623045 2.3130198 5.64159 -1.9970257 4.398887 -7.1765046 -17.694534 -9.194577 -5.513549 9.087221 -0.4819618 -5.563094 10.322163 6.717048 -7.7984757 3.7144964 -23.111889 -5.074754 -3.831875 -7.217112 -7.325436 5.103579 10.930867 24.245073 17.877949 2.1119466 15.024714 6.6383667 5.2459145 -30.21166 18.053814 15.116723 -4.4633527 16.970339 13.781808 -5.3740497 -19.265894 8.483913 21.208403 -2.4410703 -1.4653684 7.1620674 34.6987 21.910192 -16.28417 -0.8584608 -6.7591276 13.467383 12.764877 -42.935677 -7.215692 4.635474 -26.543839 3.2756538 -8.085441 -2.2566442 -35.89505 14.122111 6.641481 -4.1799984 12.733294 21.915358 26.899761 -15.228325 -26.48529 9.796583 -4.400527 -17.813183 8.836355 -2.9251962 4.880499 21.435865 -12.352448 3.018933 6.815609 18.38498 -1.0630074 6.22515 -11.823054 -6.406497 22.422146 17.093449 -11.471995 -8.634227 2.028303 -0.2424551 -16.348204 -4.142194 15.319698 2.8921058 -13.532699 6.582256 1.0096171 4.692698 0.81815803 24.340887 8.782266 -8.116879 0.540965 2.089313 14.469282 -0.76257515 5.4585195 8.5736065 -1.5484573 -2.795479 8.730062 10.667994 -3.280166 -3.6055076 4.9298306 -10.013806 7.6007447 0.67279243 -11.128634 11.891095 2.875094 -16.163204 9.969459 -5.405865 5.5809107 0.20503709 14.258323 -3.8239658 0.29374677 13.898485 -13.20027 9.421337 -26.293217 10.173988 -1.7468572 2.6931517 -0.17510079 1.2319247 4.8322144 7.3174653 -6.5320754 -14.625833 7.2319584 2.7179017 5.7980986 -10.711366 -6.7935524 -16.13282 -4.3216968 4.165728 -3.170641 -7.6685867 -4.813258 4.8892145 2.1774998 -0.6376028 -7.1431403 14.953552 6.862591 -0.18781301 1.7164803 2.3054135 3.051399 -6.34365 12.073283 -12.236249 -4.251372 -7.4627266 -3.5132318 -23.825281 -11.375218 2.8598094 -1.172861 15.284084 9.198044 7.656055 7.1019573 -3.560195 -8.181424 -6.0406256 8.450997 12.287128 1.1744721 12.393749 1.4089382 6.111565 9.842869 -3.3131824 -26.038057 16.378487 -14.923964 -0.9458451 15.275681 -4.5063014 -2.0226398 -1.980082 23.418331 14.288177 14.347404 8.447564 14.04744 4.341423 -0.6566509 -14.435238 7.184931 8.212212 4.9074755 8.037192	3-demethylubiquinone-8 is a polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-octaprenyl group at position 6. It is a polyprenylbenzoquinone and a member of monohydroxy-1,4-benzoquinones.
86290091	5.010184 6.659772 2.3690767 -6.589605 -1.776608 -7.21217 -4.3830013 3.7419078 -7.7759495 6.814047 9.98649 -6.9304705 4.1037498 1.8907614 1.0688732 -5.230378 3.0567813 5.520815 -11.5157585 2.7123325 -4.7774806 -4.102183 -1.5847857 -10.970939 -5.028934 7.0728617 4.10595 12.854254 -6.0056534 -6.4830294 -2.117747 -5.790144 -2.7213972 5.7884383 11.219337 6.886695 -1.5954335 9.3280115 -0.90095127 6.885533 0.1894394 -8.1847515 -0.04801941 -0.9686579 -8.539397 2.5660944 -1.3258344 1.269368 -2.5440707 2.633767 7.436175 4.73724 6.078989 5.9211674 2.6651106 -5.2286277 -0.8216831 -0.08337472 1.3107097 -4.422076 0.2615449 -8.69598 -1.6241969 10.300417 4.040738 -0.47303134 1.6321995 -0.4231463 5.6995006 -8.131355 4.7296505 -0.5953313 -6.370282 2.532787 -2.2598455 1.7369313 -5.0391736 7.124183 2.1543024 3.0860727 -4.9025297 -1.4156077 1.1474004 8.949934 1.7424424 -1.1782463 -1.4977598 1.2858149 9.368419 -5.5668697 3.0168636 4.696203 6.858939 -1.8932697 -1.9191842 0.5345391 0.14766288 0.1525826 2.1167698 3.7907412 4.766353 1.5915859 -5.8121343 -2.2482758 -7.340018 5.9391117 -1.058478 0.17746696 4.8384933 7.8566556 -6.167496 1.6073952 -10.954975 -3.8427553 -0.4352639 1.3408506 -4.951598 4.5891466 5.9460397 9.598658 13.531129 0.63472414 0.3739756 0.8573407 6.5446615 -17.470024 8.11149 11.537323 -3.068133 7.774881 10.230523 -6.8676715 -4.0215945 2.3854551 7.0683208 -4.980749 2.9484622 1.4189212 12.796817 2.3202534 -4.5051785 1.1595321 3.2574377 6.027849 9.544783 -14.414484 -4.11457 8.480684 -6.7057705 -0.73299444 -0.5281171 -1.1855919 -9.076861 2.2618582 -1.6270549 1.6703657 1.2419627 9.467171 13.859944 -1.2854685 -11.313068 6.459653 -1.4933169 -6.682909 7.7586412 -0.19108944 3.4698682 9.845364 -4.0705376 6.164325 1.1146476 9.397741 -2.10539 2.898397 -2.448747 1.8505783 13.343714 4.298395 -7.3215976 -8.181768 3.051899 2.2767644 -6.829605 -0.24778122 6.3631287 3.8276818 -5.265009 -0.8747777 4.4918995 7.79466 3.7315805 12.825863 0.413459 -3.0436656 1.1804544 5.6120725 5.809392 4.501411 6.1460943 1.2025074 -2.3749003 1.2556787 3.116309 1.1773485 3.606643 -5.4308276 1.052843 -3.7826443 3.3192916 -1.7461444 -3.3559566 1.5448277 5.4923954 -9.279349 3.3983502 -3.7337656 -2.4438746 -5.6216755 6.972277 -3.193277 -2.4901147 7.838058 -4.70091 4.821666 -15.731099 2.828355 -6.4927273 0.3459525 -5.057621 6.22216 3.6381574 2.2588542 -1.5794449 -4.820768 3.2641442 -1.5846618 9.403975 -3.9876552 -6.3385315 -5.741026 -1.992218 -2.1340995 1.6056752 -4.2596397 1.4486207 4.98319 -1.2826666 -0.9255094 -4.282682 8.67119 7.9630537 1.4588096 -1.0774524 2.538544 2.7487192 -4.2976537 8.979783 -3.1864252 -7.965673 -4.761679 4.4770737 -6.4070253 -2.0497327 -3.7512696 3.62206 2.9513037 6.3835516 -3.9442592 8.218842 -3.334734 -5.8320847 -2.2585244 2.05667 3.4209685 0.045116305 11.368204 -0.462804 0.58314794 5.672734 -5.3619084 -7.305754 4.231649 -4.8554077 -0.3766504 8.545331 5.696728 0.9420519 -2.4942071 7.808633 6.2253494 7.6271076 3.1297674 4.8943667 -1.3384453 2.2479763 -2.6786149 2.2875159 2.147553 4.5136185 3.0193028	12-HPE(8,10,14)TrE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 12-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxyicosatrienoate. It is a conjugate base of a 12-HPE(8,10,14)TrE.
54729367	-6.56717 12.654187 -15.018177 -7.953287 -6.7977657 -21.387602 -7.7765646 4.1514206 3.957128 11.40616 11.534891 -22.959183 -6.4864464 24.048828 7.2983294 -5.8892045 17.851511 -4.8910413 -44.517582 9.952016 -1.1627246 -23.745354 -10.578086 -3.3679914 1.6084509 -0.39648306 -1.5319371 19.44489 -1.55141 -18.94181 1.8295412 -9.345666 0.58209765 17.435417 17.400318 1.0973562 -8.073651 18.684277 -2.824756 -2.3068633 -16.01939 5.248848 0.91049755 -20.9214 -8.075996 -7.4666457 5.8053374 -2.2753534 -1.404038 22.866064 14.738387 -9.047067 10.529096 4.8134203 4.0649714 9.79385 -20.50164 -2.803162 -13.056811 -5.261813 0.87223834 -3.6779256 -5.2951603 16.995903 -9.32126 1.4178939 11.105048 17.068247 -8.553258 10.669514 2.9119778 1.9980631 -18.01102 2.0799463 0.67251396 -12.666268 -17.693285 21.4259 16.875076 27.171272 -5.4048715 -11.032337 -6.0877786 13.135352 -0.98752683 -8.189639 10.700188 -7.1309624 20.754278 -10.969961 -3.6023161 -3.2199183 -4.6466503 -2.6944163 -8.425434 7.474166 4.375973 6.039414 -4.5599246 -3.974535 12.650965 -20.64355 -29.938263 0.32058468 19.350483 4.518918 3.118071 -8.301584 -6.7630844 1.1497313 -12.360257 -0.6726081 -3.913021 -10.223678 29.417809 -9.810588 11.322442 -1.9020783 4.5664682 20.139757 5.213236 0.831677 -17.585733 1.047757 10.711765 -22.096844 19.124054 8.786307 -10.34382 13.730129 15.690809 -0.5586102 -23.83752 7.2888317 34.793037 11.148909 9.884398 -0.6506736 20.554583 22.845625 -11.407311 -6.7390184 -7.2008066 4.2691946 20.472254 -5.489823 -10.752563 12.030128 -24.936064 -0.32259485 17.49754 -4.3039246 -43.083473 7.237662 -7.678299 0.61488926 28.858736 7.6356034 3.643685 -18.394222 -12.987033 6.447287 -8.022451 -5.8271933 11.968745 -11.547955 38.783993 15.875398 -17.70691 -12.836754 0.57356316 15.547791 15.605281 -0.7034729 -6.066424 -6.4454656 12.182875 9.562194 -9.309161 4.549753 -2.8965662 -4.5215206 -23.829655 -13.648312 2.1356096 -14.61064 -16.754608 11.134096 6.2171774 1.0281461 13.696974 10.028463 0.7343439 7.218935 -9.691801 1.4954333 19.116905 -3.5210881 0.5498646 6.5744843 0.9110452 -25.009163 5.5686636 18.210306 6.547778 -1.9273152 4.7288275 -0.7518447 13.552207 10.862116 0.018345594 16.104057 3.2950175 -12.132674 8.472911 7.275075 0.15992531 13.64054 0.9809495 -0.66059256 1.2228984 -21.215527 -3.6728358 8.797877 -16.570345 -12.431043 1.2250586 -11.099835 5.5752773 -5.668606 16.159645 11.192422 4.6126075 -1.0901343 -9.083708 3.8965702 2.135118 -6.520781 -4.8193283 -13.267057 -3.3583739 -10.463887 -15.515272 3.618228 -2.453977 -13.512338 4.2478657 3.2221336 0.059724946 -8.747429 14.766663 10.6816025 -7.2398286 18.181087 1.8851978 8.310507 10.035414 -16.930271 6.616539 -4.397356 -2.8770418 -16.121513 -13.05981 -3.469811 -9.8039665 2.12958 6.2827864 7.1208887 8.886942 3.129642 6.2954993 -13.044864 1.903553 27.164223 17.472137 -3.3063045 5.009272 13.72019 -0.539756 -10.86544 -25.82776 -21.279741 -9.307724 10.877663 10.8407135 -19.626728 -0.38935614 0.10407469 22.757822 5.372195 0.34078705 -8.561715 28.085712 -1.8427027 -0.035813168 -24.303291 12.859831 0.47840405 15.192422 18.93976	Doxycycline hyclate is the hemiethanolate hemihydrate of doxycycline hydrochloride. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has a role as an antibacterial drug. It contains a doxycycline HCl and an ethanol.
6438587	5.542455 11.904185 4.8736587 -13.329132 0.038988024 -10.071623 -9.123222 7.0226107 -13.699726 9.625096 17.514908 -13.179842 5.542113 -3.5866568 -1.1841146 -7.043176 3.5370564 12.289982 -19.548075 0.6803004 -5.735326 -3.4405472 2.3554282 -21.137589 -6.448257 11.419046 1.651277 18.58619 -10.741851 -10.885672 1.873253 -10.9876175 -5.7218823 8.999769 18.922081 12.082504 -6.216229 23.283493 -1.7601099 12.393578 -1.1517395 -17.636377 -2.9228983 -5.736138 -18.027046 1.7551897 -3.382446 6.775136 -3.8399081 11.853787 15.349018 9.418255 12.485604 10.631345 7.5631886 -13.154472 0.8973951 -0.9162457 0.11992409 -6.7463117 -2.3994026 -19.968714 0.2966739 24.335808 8.866232 2.3888068 1.560953 -2.1370986 9.495856 -9.710926 2.5236423 -3.1155732 -9.010532 8.503106 -4.0747285 3.349392 -4.668103 14.695191 5.5307703 4.328617 -11.289445 -0.9783136 2.382835 16.784351 5.028729 -0.42451975 3.533751 4.6579266 23.22427 -14.749162 5.4885583 9.282981 13.051977 -3.4614782 -1.0537983 -2.3544712 2.5723922 0.34569782 8.620826 11.11613 9.827206 6.018028 -10.14045 -2.0643609 -17.739073 10.19105 1.9384484 1.7471403 7.455733 16.524641 -8.452172 6.7539515 -18.291006 -6.1413713 0.43404475 2.1743677 -9.617456 10.975315 12.589474 17.002771 24.534182 4.2381067 -3.9961202 -0.78065 12.501537 -32.534843 16.13684 23.95589 -1.6946299 16.924091 20.958254 -13.895678 -8.358465 8.231538 15.841662 -5.7796063 7.383853 4.226027 24.5901 4.4707994 -11.075405 1.2322824 2.4878013 8.388824 20.178171 -30.06107 -8.630387 20.81914 -16.023058 1.2448651 3.0965285 -0.79947627 -15.925317 4.7906003 -8.087337 5.970353 7.397682 19.367098 29.652525 -4.394091 -21.316187 6.773336 -7.7132006 -12.857639 16.254675 2.205158 9.804827 19.057188 -9.329275 14.172231 6.442655 15.749486 -2.7784317 4.6659174 -3.5052435 1.271229 25.61648 8.653066 -20.464602 -18.847795 1.6453966 3.6031106 -9.22741 2.343802 13.933529 6.992889 -5.078782 0.27480674 9.779009 15.390687 3.7507849 24.227562 -1.7415736 -1.6797749 1.9029787 5.27279 7.6286316 12.0632 10.50726 4.8878307 -8.426536 0.4443569 6.1140823 4.541306 5.7465744 -12.464666 1.6821883 -3.2854776 1.9894485 0.16052306 -9.334529 0.9863105 12.234103 -18.483747 2.8406103 -3.6621118 -6.499722 -8.511992 16.62886 -7.4053125 -7.4175086 15.894252 -11.905258 9.677427 -34.427235 7.6657157 -12.713636 -0.28565863 -11.662038 12.143509 6.3898315 4.32638 -7.375708 -11.489802 3.9941514 1.9808129 22.923334 -1.99696 -12.983611 -4.0996056 -3.1703048 -4.156913 5.87598 -4.940366 3.5824304 7.6704473 1.0811436 -2.147411 -7.7818804 19.739779 14.301884 -0.1085902 -3.1111665 1.8974252 6.553549 -8.577843 15.134247 -11.509162 -14.612741 -8.87321 6.0912914 -10.942387 -2.8014228 -8.612566 9.70206 1.0574586 5.3720207 -10.276692 15.755936 -6.374966 -10.234797 -6.1363096 1.629622 5.208094 0.27859008 25.15653 -6.014462 -4.9131165 15.438454 -8.403566 -11.74562 4.326578 -7.1074905 -1.0787461 16.223436 12.325481 3.8478034 -7.724554 12.960781 12.44267 13.744228 4.4171925 12.393624 -1.5579065 9.132806 -10.194321 8.470473 -0.3103217 5.053424 7.8884325	1-stearoyl-2-arachidonoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid.
71306358	5.1386914 7.1093144 -0.36016262 -2.4205241 -6.217261 -6.602117 -3.490885 -4.2221103 4.2929287 4.816213 5.1826677 -4.0623636 -2.6796095 10.063619 -0.16767846 1.8482906 15.381103 -2.2220893 -11.250888 5.790634 -1.6127758 -10.900496 -6.840801 0.37703294 -7.055425 -0.6128688 0.36055636 10.806655 2.0649812 -2.6227763 2.6098435 -0.45184198 -0.4596535 7.862479 9.97964 -2.0856705 -2.0763597 5.59416 -2.391485 -0.8979826 -6.7786517 3.9484682 10.229777 -3.4836876 -1.4450134 -4.677943 -0.5101728 -0.96523535 -2.7128797 3.7697148 8.680007 -3.8822117 4.2647343 2.4403005 2.7983809 10.292042 -1.4302535 6.699356 -1.9743669 -1.4132808 6.733181 -5.4852433 -4.8009825 13.63602 -3.102111 -3.5674236 5.3565803 5.025698 3.054874 -2.7657046 -3.7074933 2.45098 -7.4833775 -0.8550581 3.7665453 -3.8340173 -3.909094 10.965514 5.0886407 6.980055 -4.3346605 -3.709212 -1.4416606 8.271805 3.2248955 -6.234264 2.9565244 -3.9256525 10.059843 -3.1148422 2.9009423 -0.24481538 -4.633544 2.6758974 -5.2414665 3.7349303 3.518654 1.9280398 -3.908074 -3.6525424 5.6551423 -8.286724 -9.687065 -0.5104259 8.128136 6.358782 -4.3731747 -6.9473586 -3.9303231 8.608679 -6.689504 3.079463 5.236235 0.6957366 8.931593 -5.8866425 -1.8596584 -2.7209582 8.324215 4.5028358 2.0580187 1.1573057 -5.6345143 -3.6926003 8.705068 -11.463224 8.577737 2.1928585 -3.5992107 7.9008074 0.6512793 1.0040301 -11.515442 5.401035 14.44303 4.147113 4.8285947 2.933722 9.276657 8.893404 -3.2551267 -2.2374544 0.15811509 3.3556504 5.3725986 -5.251312 -7.5702686 6.7450104 -5.613686 -1.4747812 -2.2913537 2.0138521 -8.229231 4.2581596 4.0498815 -0.24880606 7.1673756 4.9155555 5.5271983 -5.6073713 -7.6102853 1.0668278 -3.8742564 -2.1627357 -7.7969213 -2.1780019 14.933694 4.407584 -8.791164 -5.5511975 -0.87954724 6.0586343 3.6169896 -1.3006505 -2.0457573 -3.4397888 1.9476495 5.6875796 -0.4714228 5.1111894 -3.6709223 3.1886442 -7.0513773 0.008928716 3.9069793 -1.6097214 -6.5045147 1.499108 5.3171887 0.8583638 6.9834986 4.237802 4.446447 -4.462485 1.9155384 1.6106377 9.269717 -0.64789087 2.506241 4.2278337 2.1766474 0.9007856 3.3453007 9.562988 3.4261303 1.5895386 5.103734 -0.3210389 3.822061 6.676196 1.79582 0.2684221 -4.8840475 -7.5354576 3.1981885 3.1232967 -1.4509177 -2.6896145 1.3688715 2.9537282 4.44772 -5.552057 -2.7267969 2.6941187 -3.1416423 -7.9075193 -2.3733892 0.7425689 0.82396454 3.885552 2.398587 2.2440424 3.279988 -2.0592153 0.24398614 4.7751083 3.3123987 0.18646154 -3.855334 -8.317492 -3.0896115 -1.10605 -6.992719 2.099501 -3.5841806 -4.847761 0.028062664 3.359812 -3.7428212 -6.1094356 3.3887331 1.1288185 -4.739313 2.5544233 2.5846076 9.072184 5.2110405 -5.349226 0.80882776 0.8679182 -7.993498 -1.9064083 -2.6798167 -0.34450525 -4.136181 -5.0140715 2.990883 -0.64695215 4.7485423 -2.7162058 0.6923796 -0.90459067 -1.7516651 8.448039 6.4908376 0.65024966 -1.1269226 2.292692 -2.4042504 -3.4227989 -11.938017 -5.121318 -4.219905 1.9939439 0.20083159 -6.343932 -8.956183 -2.3013794 7.92307 0.9690424 4.433757 -4.6565433 16.242308 3.8839328 -2.535108 -13.620942 3.9196153 -5.213142 3.0448155 8.893519	Gibberellin A34 methyl ester is a gibberellin ester that is the methyl ester of gibberellin A34. It is a gibberellin ester, a lactone and a methyl ester. It derives from a gibberellin A1 methyl ester.
3740040	0.51304066 7.7756977 -7.186046 -1.4191613 3.3512502 -9.314896 -10.4786825 4.2027254 -5.9759955 8.60601 6.445401 -8.603154 1.4092901 7.9703283 7.4846735 -4.033908 2.2286062 0.58968127 -11.484893 3.2990608 -5.4883885 -4.096351 -1.2255688 -3.6084995 3.7610166 0.019139804 -3.5246313 7.3405914 -1.0438281 -8.398346 -1.7741852 -1.4689784 3.8283973 4.2462516 -0.20202509 4.004632 1.4424706 3.3523989 1.8152906 -2.5015411 -2.3163962 4.2465143 4.399412 -6.618724 -2.0731988 -2.6128118 8.429663 -5.380899 -4.3938174 4.163167 8.301233 -0.75712425 6.512809 3.0678828 -1.9205148 -0.8670995 -4.470089 -8.47132 -5.0990047 -1.3965551 5.6236987 -1.6653107 -0.9981396 -2.250873 -2.5266297 2.8696353 0.36665934 1.7118517 -3.2531428 3.2515714 1.0233498 1.6872251 -4.471652 0.8282145 -1.8189296 -2.3224769 -4.0084968 4.7821617 7.6837344 7.773053 4.3441114 -5.660547 0.09943903 0.6841964 -1.4531841 -2.7812037 2.1070905 -2.0039372 6.263342 -1.7157927 -0.7331248 -6.7821336 0.05478645 -0.19599625 2.4637258 1.1079034 0.82789737 -2.6711462 -9.4541645 -2.2315009 -5.6550903 -4.1888576 -5.2999043 -2.086714 6.2928805 0.17034602 2.046433 -6.187413 2.048305 1.7723854 -6.1252217 -3.9447784 -5.1115246 -1.1591272 8.395441 -0.78696007 7.8934746 0.6594758 -0.36563432 6.239895 2.6720352 -5.0380354 -5.554503 -1.3045194 8.372998 -4.7960596 5.0460625 6.1575375 -0.3501609 3.8216393 7.6699934 2.153856 -6.754727 1.0730984 4.1423626 3.2580886 -2.7563944 -4.141654 -0.98782814 4.5543985 -1.072862 -1.075581 1.7042851 2.7192621 9.9345045 -3.628221 -1.940415 1.1927804 -7.165844 1.9606707 11.10725 -8.807866 -10.84758 1.2612863 -4.866409 -0.48096186 4.5105886 -0.019204408 0.027335614 -6.7632575 2.0172844 -2.9456437 -4.025983 -2.4968255 9.302878 -4.1898293 10.250092 4.5947666 -5.4027605 -3.9305267 0.19257084 -1.7594535 7.091133 0.21822535 6.2870836 -3.5742059 4.919396 -2.2464576 -4.2745757 0.9438267 8.6637535 1.6034113 -5.3366776 -7.204475 4.969808 1.6011817 -10.808409 3.9857469 -0.40311489 0.7407843 9.3141575 -2.9502008 -1.4687042 -0.1968301 -7.942145 -2.0362117 6.025281 1.6461 -0.013718501 -1.3392575 -1.5763175 -14.935966 0.27023938 1.9577429 1.9064268 3.2352405 2.0576239 -4.2084 7.7944927 2.9731863 -4.837288 13.186623 3.8695743 1.497667 6.1885324 1.8669721 -2.755963 5.8522305 -0.7699202 -5.9536557 4.037281 -13.744272 -8.425844 -3.611833 -6.982278 0.81202555 7.1326437 -4.8935037 5.193719 -3.316024 4.1654854 14.055625 2.7499151 -4.1334653 -3.0869563 2.5341969 -1.2334453 -0.35162055 3.2593415 -4.979318 0.3841757 -4.8843493 -3.8405135 3.0475667 -7.055181 -4.606727 5.992602 0.1599773 -4.8105407 2.387126 1.9278487 7.657431 5.305825 1.8251376 -2.9577782 2.3732176 3.5852633 -2.2979388 0.39695543 -9.206089 -1.246235 -1.775133 -7.0777836 5.243866 -7.1207113 -2.7480764 -2.1255057 0.10487178 -0.2905976 6.9959764 0.9763242 0.54174775 -0.06015265 5.9603033 10.534647 -7.3693066 5.631081 7.4074864 2.1685226 0.28134048 -5.145486 -9.177329 -1.5309417 9.700083 4.422043 -4.804952 3.9657073 1.0196652 2.7484894 -1.1065849 0.038702123 2.2603865 5.90002 -2.4071 2.017206 -3.1243324 5.3727813 1.2623755 -1.0503975 5.3835793	Pararosaniline(1+) is an iminium ion obtained by protonation of the imino group of pararosaniline free base. It is a conjugate acid of a pararosaniline free base.
6323212	-1.2924777 2.3375273 0.38830823 -2.164364 -1.9509587 -9.507732 -0.5141571 0.27044904 4.446745 2.1548982 2.1563103 -2.186031 -3.0014606 1.8606806 0.01944518 -0.91700417 1.278605 -3.8433995 -10.092754 4.9097366 -5.412099 -8.3891 -6.8917365 -3.397929 -5.2328053 0.61593044 1.588102 5.2369394 0.9200566 -3.8015227 2.8486617 -3.8256788 1.8216978 5.2142534 8.504464 0.36311197 -1.4793619 4.534654 -0.31753522 1.6546859 -4.7972817 2.401179 -0.53332776 0.38900447 -2.7643926 -2.4771204 1.269929 1.8800489 -1.9149451 8.86741 6.218221 -2.1860394 4.9204884 2.106029 7.6963077 -0.32971197 -0.13427737 4.5309653 -2.2546287 -0.69733524 2.649 -4.3843403 0.9674895 4.520344 -4.1588182 1.1361349 5.1260176 2.4071033 1.8556039 -3.829861 -0.1283155 2.667666 -6.7514114 0.6660428 -1.5893524 -2.4949718 -9.249591 3.6439083 0.45527384 2.4108388 -7.5011435 -3.7541246 -2.792225 2.082277 1.9976075 -3.914339 1.9411455 1.9413159 5.2267847 -0.8914943 -2.0544922 0.06332091 -0.7309308 3.6074538 -4.627035 -0.053829297 3.6691468 -0.69910645 -0.90218574 -2.31987 5.0969224 -1.2608105 -6.127834 -1.7615374 3.222478 0.74326724 -2.18223 -1.8972669 -1.1745311 3.5900087 -3.2351968 0.1531528 -0.5718458 0.7583696 7.2367687 -4.3071113 -1.1417067 3.23281 6.1710076 3.8400836 3.9797819 1.0733052 -4.1139174 -2.8153424 4.611926 -9.951047 10.538233 6.1857 -5.620767 3.431455 1.3253939 2.6534479 -8.486064 8.068746 9.168785 1.559907 1.7411065 -1.5088181 9.328898 5.5084987 -0.8810297 -1.1727989 0.8377033 4.192161 8.452902 -5.368617 -1.9780024 7.9319735 -5.3616996 -1.1504955 1.6654744 1.2373388 -4.9903393 2.2539206 2.0830944 0.3066403 8.517145 3.7944279 8.438656 -2.6683693 -10.5823965 0.008597139 -4.092012 -3.1116052 1.1280557 -3.6644478 11.746822 5.608818 -7.398442 -0.36389482 2.8611658 5.582906 3.4058874 0.36550307 -1.6294774 -1.9264197 6.9435883 7.287455 -2.7629445 -3.0954535 -2.5585055 1.2031997 -5.738761 1.4299233 1.1046066 -0.44398546 0.15039782 -2.3484142 2.7105117 1.1038224 5.3839674 3.008018 1.8191653 1.2944908 -0.38408732 1.7193816 2.0009716 1.2811838 1.9559783 0.24380413 -2.1830475 0.036688797 2.3559732 8.396558 2.0864275 -0.2536869 2.426468 -0.15395723 0.7850193 2.6056983 0.18475755 -4.605395 -3.6376994 -1.81831 -1.8012089 4.9221444 -0.9049089 -1.2782485 1.9243568 -0.9225998 0.32348126 0.046654016 -3.6412768 3.8611143 -3.9706872 -3.1386852 -4.2170277 1.7612851 -1.015163 3.5136719 0.16878055 1.5754187 -0.89558893 0.66584957 1.2801057 0.8136506 3.8739653 -0.060566444 -5.7963314 -1.9457793 0.14862145 -0.20633289 -1.5070593 -2.2119732 4.4657993 -0.17935583 1.4748949 -1.5200341 -3.5205562 -2.690388 3.9601154 2.2004752 -1.572414 3.24765 0.1780044 3.3653123 2.3644948 -6.6935277 -1.3411174 2.178041 -2.0793161 -2.2084084 0.53165996 -0.9120258 0.3423496 -1.0995097 1.5305136 2.7206528 6.0976095 -1.5673006 0.4140967 -1.2977847 3.2076726 2.8033755 9.10641 4.4763794 1.4346367 -2.4580643 0.37950954 2.7125804 -2.6447833 -0.9798121 0.13150251 2.5595748 4.686166 -3.7140064 -4.1864147 -2.4360278 4.5412936 0.6568246 6.4681473 -2.5949562 9.154726 -3.9120555 0.8548553 -9.660557 -2.5365665 -2.159973 3.8936553 1.7047591	1,6-anhydro-N-acetyl-beta-muramate is a monocarboxylic acid anion obtained by removal of a proton from the carboxy group of 1,6-anhydro-N-acetyl-beta-muramic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1,6-anhydro-N-acetyl-beta-muramic acid.
121232716	5.370381 11.337631 3.3151274 -17.919018 0.027325511 -12.9459305 -7.8513107 11.686348 -12.40977 8.360508 14.3258505 -19.27183 4.3500547 -5.917768 -4.2344894 -9.38216 -0.7516812 12.386438 -21.321604 -1.0716511 -11.631393 -5.5015254 0.54350877 -27.845463 -7.573264 14.060697 1.7756324 23.496433 -14.261093 -12.969683 3.0200758 -12.7059965 -6.2287097 13.222194 19.938305 13.513168 -10.623697 28.689365 -5.7558775 16.171051 -3.1748574 -19.452822 -3.2843874 -8.382759 -25.071642 -1.3758982 -4.852481 8.859844 -2.5246525 15.867662 18.08312 9.188199 13.594116 13.015237 10.582415 -16.244694 3.6432335 -3.2405229 -0.21080144 -8.166535 -5.444915 -25.859245 2.6109807 30.301937 10.375995 3.1221404 2.6278672 -1.0501351 10.792588 -7.0515494 0.23319381 0.020680934 -14.190705 11.831124 -6.6850853 0.85010177 -6.843448 16.151552 5.9817915 7.7635274 -15.370125 -1.081884 -0.07955617 17.86908 6.3990283 -2.0299857 6.8683777 7.8224607 30.18952 -16.657837 4.35962 12.462902 13.843036 -2.8411963 -0.56362844 -1.1088692 3.7720401 0.48196384 10.544728 15.920321 11.809887 8.276506 -11.314342 -2.2480912 -21.267046 10.73548 1.4099989 0.961752 6.9276714 21.251196 -10.146043 8.149156 -22.361332 -3.9837189 0.15794824 0.7212199 -5.9103436 10.903036 13.442719 22.068344 26.72906 7.93166 -10.106603 0.019365866 9.944355 -37.426636 19.508146 28.50713 1.6534553 16.098774 29.201002 -17.437202 -10.650318 10.088121 16.276375 -6.8712597 7.8162656 8.471655 31.86886 1.6359868 -16.41749 1.2309625 -0.6394434 11.220674 24.35026 -38.246445 -10.951809 23.633814 -20.065645 1.4579009 4.679196 -1.8209591 -18.810698 7.8811636 -9.978515 5.82299 10.923416 24.258722 34.9449 -4.0934544 -24.987522 6.717641 -11.34843 -18.704847 16.052841 1.8440313 13.753849 22.70797 -12.288767 15.792172 8.187055 20.690218 -4.777544 5.07178 -6.19949 -3.9295065 30.394209 13.047728 -30.03524 -30.061419 5.166193 3.535257 -10.692743 4.1811666 16.736074 11.056935 -6.5217714 4.4309993 11.506382 22.640072 5.7060943 31.00139 -4.351637 -3.8702617 0.47366738 1.2833545 6.287655 17.349731 12.215301 5.399836 -14.954186 -0.24479201 7.759787 9.333034 4.320016 -16.547169 4.123934 -0.22644079 2.196361 1.9548545 -10.00931 -2.8981295 10.63814 -21.837278 0.51821554 -2.6170986 -12.746689 -5.998763 21.48958 -6.8097486 -8.396562 15.239598 -14.6070175 10.793807 -43.595207 7.4728613 -12.351143 2.845872 -16.87276 17.402336 5.374527 6.6782126 -13.454843 -14.528111 5.9178853 1.970932 27.775871 -1.2542194 -11.720152 -1.2989626 -4.9296646 -3.2226593 8.31736 -6.276138 6.3989706 8.030311 3.2582753 -4.0556326 -9.841541 18.590761 15.719699 -1.9913303 -3.7471998 3.1120675 4.054458 -8.109095 15.773239 -15.229626 -15.055763 -7.559726 6.169883 -13.24177 -2.2100782 -8.814368 13.573352 1.7786615 2.3184795 -12.578584 16.92021 -8.461146 -11.997374 -10.366243 2.7967966 7.2602544 3.9812958 27.163666 -7.0305605 -7.474606 16.46691 -10.618874 -15.4782915 1.7271074 -8.602731 -2.9837084 20.762108 12.300307 2.8140945 -6.012272 15.5648365 13.663718 20.2533 7.1704326 15.565577 -3.6898665 7.860989 -16.939234 11.1758175 -1.2398491 7.259391 11.637776	1-linoleoyl-2-isoheptadecanoyl-3-isopentadecanoyl-sn-glycerol is a triacylglycerol 50:2 in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl, isoheptadecanoyl and isopentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 50:2.
46878527	3.298139 10.473088 3.6826046 -1.448584 -0.43922514 -13.866637 -0.37110847 4.038034 6.097963 3.4664857 4.232803 -3.7126894 -6.367387 4.9972825 1.4481252 -3.264134 1.382926 -2.097028 -14.437616 7.008151 -8.491318 -10.30538 -9.092871 -3.365737 -8.758037 2.9315953 0.49690235 4.0654354 -1.4397693 -4.6914268 -0.7606545 -2.3643432 0.8240855 5.5912457 11.666508 2.142294 0.07476153 6.7045827 -1.3970984 -0.1376284 -9.197665 1.5144242 -2.260794 -2.94504 -4.591102 2.8026502 2.8203645 1.3575742 -3.3906474 6.2715325 9.968467 -2.7557945 6.8273196 1.7001195 9.787709 -1.2958907 -0.68240356 2.622093 -5.8164606 -2.9857833 4.054619 -5.9246693 2.2439854 5.360511 -0.21434769 0.77723587 4.1590114 1.1273203 2.0412204 -4.47274 0.6117796 4.8792086 -7.587059 1.7124771 -0.42268485 -1.292309 -10.811508 5.6420536 0.46834993 1.9367741 -4.02857 -7.0627966 -2.7438858 -1.2511425 1.0421597 -1.8050729 9.466872 4.2926035 6.383588 -1.1183817 -1.4223741 -1.3446407 0.71354735 -1.4661522 -3.9656436 1.3231608 9.423407 0.25364715 2.8342817 -0.7414004 7.869281 2.1000447 -7.7098765 -2.3374937 0.7132126 -0.9097752 -0.50723344 0.056597814 4.124955 4.2427325 -7.2443166 -0.9867362 1.005748 0.25074387 11.394874 -1.3671387 -3.630062 -1.3826445 7.6284165 2.7368202 8.855167 0.4433344 -14.20745 -0.79679406 3.5391896 -11.063839 10.124388 8.627377 -4.8485265 6.3119125 1.8832827 2.3306756 -7.9092793 7.70544 13.340265 1.8017524 7.8648486 -2.2544134 10.503133 6.4686837 -1.6413472 -0.8806782 0.3316166 4.3481407 13.140337 -7.052603 -1.2514427 12.060822 -6.679722 1.3170785 6.781707 3.530957 -9.244185 -1.9533385 0.92891747 4.750926 11.007294 8.631924 9.804559 -2.8789005 -8.043937 3.386934 -7.0450807 -2.1075964 3.9530263 -4.543826 14.301395 2.2076535 -8.811065 0.66653776 6.282148 8.54208 5.008329 -3.6408231 -2.256973 -0.6612074 10.389252 7.1533165 4.41154 -1.5021794 -5.825051 1.5377634 -6.5152636 -1.5058087 0.47897726 -2.4846287 3.6936266 -3.177987 3.5226166 0.7777129 3.3480616 8.035476 2.136782 2.7221751 -3.391422 2.9733825 3.8174677 0.42922053 -3.6564014 -0.5146073 -4.77589 -1.771861 6.4480987 9.392281 4.9239583 2.1995888 -0.5637736 1.3242193 4.2210493 7.3987284 1.5966152 -1.717817 -4.8686028 -0.6077508 -4.1182365 2.125584 -0.11379367 2.8898842 7.821986 -1.0912507 -3.105381 -3.4915664 -1.3007013 6.1282716 -4.1252236 -8.545415 -3.1733544 0.43382642 -0.0416127 0.57495666 -0.9229168 4.8318863 0.8907549 1.1427689 0.8656133 -2.1879404 9.027189 -2.7621393 -4.8349786 -3.9712121 0.44863534 -0.9984428 -1.2369881 -3.6075053 9.980481 1.130612 -0.9362205 -1.0606946 1.4536082 -1.0314047 3.4835343 1.1301373 -1.2185076 2.5646908 3.3086457 5.145069 0.06578003 -9.532053 -2.6768851 1.7288316 -1.5529225 -1.2499352 3.4744895 -0.86253786 4.001141 -2.9731514 2.3435473 0.16892664 4.94452 -2.6828709 0.8057538 3.46421 3.1113365 -3.8811963 10.832852 9.927399 1.0008556 -9.08794 2.7768822 4.576318 4.811475 -4.5720086 -3.2216785 -0.5529574 6.653905 -6.0520473 -2.3166249 -3.874497 4.5590525 0.7949788 4.8959827 -1.9365094 8.796707 -3.989858 2.341847 -6.578013 -4.6776214 0.81879574 5.7748504 4.6380577	D-glycero-D-manno-heptose 1,7-bisphosphate(4-) is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-D-manno-heptose 1,7-bisphosphate. It is an aldoheptose phosphate and an organophosphate oxoanion. It is a conjugate base of a D-glycero-D-manno-heptose 1,7-bisphosphate.
135871120	-2.6911328 4.494237 -5.823768 -5.3963127 -2.6062903 -8.972254 -3.5630052 3.619005 1.8490379 -0.08710504 8.726066 -11.603228 2.3108702 15.148308 7.7935796 -0.789019 8.127452 4.342421 -15.549398 3.7192671 -1.27719 -10.44794 1.6862656 -5.8900437 3.9445274 -2.8028917 -0.13828152 10.527383 -4.507225 -4.731522 -1.8940349 -0.8914466 4.0626373 5.446988 0.98193556 5.9973726 -0.79503274 1.2816253 1.4442436 -3.2812636 -0.30344498 -0.2289482 -0.48387775 -12.207589 2.2901573 -2.6134021 9.63005 -4.799463 2.492585 8.531375 8.378404 0.5666554 2.20137 7.3186235 -4.215085 4.343859 -9.661706 -6.4291043 -1.3248891 -1.8597499 -5.9841313 -1.1900643 -4.8003545 0.2970967 -3.4916153 -1.6305318 3.7292082 7.065816 -6.213874 11.542291 6.8704405 -0.25666815 -0.7758194 -0.61146474 -2.8628707 -9.275885 -9.723462 14.319651 14.285767 14.62832 0.7358562 -5.9702954 -0.27693403 2.1597326 0.097506896 -0.32136643 0.8116902 -5.7248416 13.771461 -7.596869 -1.3483634 -7.1025786 -2.5430374 0.21679236 -0.016624212 4.1752243 4.165861 1.5998561 -7.1736355 1.6344895 -0.17023101 -11.384869 -13.960453 -2.6365345 10.75926 -0.79835594 -1.5319018 -4.2693143 0.86168516 -2.914961 -6.603467 -5.104955 -2.321171 -0.8982825 10.403839 -3.008602 1.7740402 -5.267249 4.011121 10.974578 6.0996294 -1.7515892 -9.661742 -3.2127974 10.90776 -7.6587777 8.330576 6.1586037 -3.9230354 3.808852 5.443332 0.13953613 -11.272467 -4.6045556 17.588419 8.123849 0.15803927 -2.9594438 6.1509223 14.368303 -7.0601163 -2.7590232 -6.7715077 5.431676 11.54709 -7.3028054 -5.7928534 -0.27524373 -9.4046755 0.84767556 13.0339575 -3.8826482 -23.716738 4.5007567 -3.5752492 2.1825013 10.483157 1.8291527 -5.821383 -10.514801 -0.8058071 3.295169 -3.658757 -2.9872727 9.442016 -6.27621 14.985167 4.2300973 -1.5232251 -9.210934 -2.6338632 1.5507531 8.554488 -5.236382 -0.6738392 -2.3246667 5.437653 0.7868916 -3.1106951 8.498307 4.546621 -3.787064 -12.472158 -6.977773 2.728014 -4.921262 -8.943892 9.310516 -1.9189621 0.74740183 4.3836517 3.4731374 3.0722492 -0.19547549 -11.743274 -2.1512897 7.413196 -4.712511 -2.4436622 -2.166016 1.9182599 -15.198795 3.1676934 4.2514825 -0.83247304 2.030222 -1.4092555 -6.37875 7.0962377 1.5716772 1.5549729 13.919694 1.4800873 1.8983223 5.1425 -0.38580287 -0.877149 6.0158324 -0.34881443 -3.5485775 1.5038351 -10.667162 -3.1027122 -0.5697519 -8.307537 -3.5587428 9.533621 -6.48654 2.505836 -10.544995 7.387158 11.396356 6.094228 -4.7107916 -4.235057 -0.09077284 -3.2071488 0.54543304 3.611721 -6.4098983 -1.735496 -10.842471 -10.134127 0.76864886 2.438695 -6.2140355 5.0232224 -1.5689197 -0.77973616 -0.53739023 5.3095117 8.921561 2.0774405 1.1583779 -2.6955855 -1.4092258 4.566127 -7.577932 3.6362255 -7.0503154 0.9068514 -12.124371 -9.272594 4.893424 -8.436698 1.099199 4.8102865 3.1853762 0.66345763 4.4880705 4.3667045 -2.5932183 -0.9857117 17.693295 10.807384 -0.821302 6.397854 5.985978 2.4784772 -4.68091 -14.239128 -10.243837 -6.953226 7.882783 10.555547 -9.894951 2.247551 0.49520746 12.222392 3.241513 -1.5284694 1.2313684 9.766222 -1.177323 2.439744 -9.095152 8.427479 -3.397518 3.8589005 8.549879	3,3'-biflaviolin is a ring assembly compound consisting of two flaviolin units joined by a 3,3'-linkage. It derives from a flaviolin. It is a conjugate acid of a 3,3'-biflaviolin 2,2'-diolate.
91858046	-0.5412664 5.4010124 2.1760375 -0.27351108 -0.42809087 -14.263747 0.54043615 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451551 4.833053 -5.865085 -17.758335 8.219983 -4.079647 -10.964177 -8.237728 -3.465413 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396226 -0.99299157 3.036323 6.6943026 13.325782 -0.776576 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952366 2.3502762 -0.67497087 1.514681 -1.569937 0.10014412 0.3966621 4.5018044 -1.9016186 15.414293 5.0712247 -2.960472 7.086114 0.22778574 10.022839 1.1750827 -3.0089846 7.7778287 -2.6367712 -1.1115576 3.4116178 -6.3571534 0.16432613 4.996045 -3.8729384 -1.7793303 2.9170115 3.8652372 -1.1532451 -6.938502 0.27618185 3.2820728 -5.7455096 3.303668 1.6769507 -5.155011 -11.56183 9.177495 0.1484696 0.9867764 -5.850927 -5.845757 -3.231464 1.7705348 2.8349092 -1.703927 6.72294 1.0605915 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.7975677 1.1505303 -1.8160192 -3.2019174 5.7278867 1.8389702 -0.18520994 -3.3552313 6.666837 -1.0396099 -9.955624 -0.81235784 9.087671 3.4371717 -0.9154456 1.8997761 1.2058558 2.5961123 -5.328588 4.320577 4.440252 -1.588664 12.001198 -7.6564336 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976236 4.213074 -14.001407 10.092952 6.27787 -10.238258 5.289136 -1.43984 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946517 10.015042 -5.330738 0.603624 3.3390121 2.511063 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.2646976 2.156281 -0.113364704 4.6722903 13.991564 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.616837 -0.45595407 3.0260868 -1.6807263 20.49783 5.0868125 -7.162913 -1.3658766 5.88959 8.266325 5.833495 -2.1897256 -2.2215676 1.354154 8.050971 7.9763465 -2.394207 0.445884 -8.412935 1.2269812 -8.281725 -0.041509658 0.9733369 -2.6934462 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.958041 4.8742566 0.2977135 6.3661575 1.5044874 1.233397 1.5821555 1.157604 1.4895545 0.009336958 4.2301254 9.445969 4.5205545 -0.32026297 -1.6298763 0.15865268 0.031869065 6.067811 2.2066548 -1.6321404 -6.2709093 -2.5663922 -4.0241346 6.2205186 -0.2891422 0.018240191 2.7114751 -5.6156073 -1.0715356 -2.6662428 -0.511101 7.28597 -2.2033134 -7.75846 -6.5513763 1.8627273 3.6862774 1.2904811 1.3951467 1.3100618 2.691945 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.4018717 -3.6738207 -2.2958236 -1.8177825 0.24722157 6.9155107 2.0941484 1.0049824 -4.1320863 -1.8529091 -2.3237858 2.428402 2.312421 -5.580207 4.798779 5.1460443 6.4511976 0.41060442 -11.204771 -4.998458 3.531617 -6.362908 -4.0652924 2.0251517 0.02151284 0.74466044 -3.2730854 5.1521344 2.7190123 6.5477266 0.13080625 0.9979303 0.5940475 -0.19151598 0.29277378 11.654605 10.529102 0.020474074 -5.2062483 3.9324453 4.801191 1.024403 -3.184536 1.3031197 0.3425609 6.616689 -7.39277 -5.40241 -4.20241 8.56161 2.9970422 1.861571 -4.7428527 13.6336775 -0.8220173 2.6260965 -11.273514 -0.8736185 -3.797534 5.5342727 2.739456	Alpha-D-Xylp-(1->3)-beta-D-Glcp is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-xylopyranoside. It is a glycoside and a glycosylglucose.
5656	0.75598574 4.4969177 -2.0366492 -2.3108768 -1.2311021 -1.7615968 -4.8068466 0.62458384 -5.6544805 4.5813813 7.267107 -6.290451 0.38620698 7.5403867 3.073081 0.7002733 3.516788 -0.30815285 -6.9489655 4.4592037 -3.6016614 -1.8162819 -3.1889455 -3.3394186 -2.4443905 1.2927618 -1.0071054 8.3589945 0.013550777 -5.7083807 3.2016315 0.2620407 -1.2547956 4.7594037 5.412676 0.73875755 -0.91194695 4.4668055 -1.4788895 -0.81988364 -4.1775947 2.3625526 5.494274 -4.0130863 0.29837835 -1.4730144 4.1679053 -4.479896 -1.78512 2.6391716 5.281993 -2.8870482 1.2578812 -0.63322544 -0.87401783 3.0682056 -0.3324347 0.80722535 -3.417426 -0.8031506 -1.1582791 -2.167526 -1.1741534 8.411686 -0.85838985 0.35666308 -0.60281795 -1.3978174 0.15892681 -0.2542268 -2.257297 1.4092453 -1.6159289 1.4776796 0.3026381 -1.0845872 -0.88163805 8.460143 4.9689913 5.831782 -2.3921645 -2.2266052 -0.13784322 3.0893066 2.4786558 -3.7430542 2.5108566 -2.6222641 10.510172 -2.5221512 0.15035756 -3.5302942 -2.697235 1.8045529 -0.21314935 4.7810764 -2.5955386 -0.5134822 -2.0755663 0.30580106 -0.20232719 -6.5353856 -4.3252473 -1.0161446 2.6658456 3.7244034 -3.060297 -5.804803 -2.364918 3.6163177 -4.654931 -1.9233862 -3.010233 -2.1849022 6.8103247 -2.5398757 2.1381547 1.8348405 -0.4375342 4.2588925 0.48841888 2.4307683 -4.033032 0.075079285 6.000346 -8.066233 5.505174 4.589478 -0.3017693 3.237637 4.2601724 1.2410461 -10.562105 3.9432223 5.2348776 2.6118917 0.53500104 -1.7277374 3.1495218 1.5375139 -3.7764473 0.44598714 -0.20823774 2.2187598 3.7935238 -5.160168 -1.6553255 3.177629 -2.6244252 2.8214612 1.5210803 -2.717026 -7.8329215 3.6251392 -0.27157214 -1.1202872 2.3101516 0.39369887 2.7345963 -5.3468113 -1.6005245 -0.50354886 -6.4728 -2.4521956 -0.17290059 -2.7277627 9.213723 6.1440845 -1.6572338 -1.0657091 -0.083418205 1.3848838 3.4288797 0.5808732 0.68698287 -2.7933702 1.8650873 1.9841771 -7.711849 -0.46165693 2.4650693 0.41894108 -6.199147 0.6268524 4.5972915 -0.8254428 -3.3843367 2.8275573 -2.9459293 0.5342647 5.0030227 1.4440116 2.7973275 -2.9348717 -1.3863907 -1.1265972 3.6845202 -1.2458849 0.25968337 2.834838 4.0717897 -2.6776779 2.537685 2.5209355 4.69763 1.4462657 0.7567837 0.6176598 1.6585324 4.351546 -0.25446358 1.0753207 0.54898304 -0.9251821 4.6117234 1.456793 -0.96583843 1.3507936 -0.26935768 0.8022864 3.3204017 -5.936067 -3.8082826 -2.8843594 -4.332717 -2.7467718 2.2471852 -0.8259571 -0.691751 1.3894633 0.35219958 3.978806 1.2898368 -1.4970554 0.0920004 3.541274 -3.1008828 -0.15973929 -1.0852603 -3.9029 -1.8363832 -2.1243072 -2.3331633 0.1545257 -4.3807173 -1.066297 1.2284634 1.783078 -4.41099 0.626527 1.9129349 2.555133 4.579991 2.3109272 -2.4240415 1.6037085 2.4806163 -4.475664 1.4875294 -3.402128 -3.5636382 0.918773 -3.8910084 1.2807398 -3.9722548 -0.89488256 -0.22124939 -1.4787514 4.0323114 4.4997544 0.41893804 -2.7049453 -1.9698955 6.4396377 9.187923 -5.2053113 -1.3598315 1.7902356 -0.59394956 -4.5213704 -9.290075 -7.2076273 -6.143863 5.2882338 2.1234434 -3.8940623 1.3617802 -1.9114609 5.2458653 2.4078736 1.5952525 0.062507644 6.829511 -1.0434618 -0.57434386 -7.3788795 0.8396599 1.0459722 1.8680364 4.6586213	Venlafaxine is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-methoxyphenyl group. It has a role as an antidepressant, a serotonin uptake inhibitor, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, an analgesic, an environmental contaminant and a xenobiotic. It is a member of cyclohexanols, a tertiary alcohol, a tertiary amino compound and a monomethoxybenzene.
16218546	3.2943761 6.120133 -3.6079848 -3.6255164 -2.576829 -7.4243307 -6.9023414 5.516272 -4.1951528 8.519717 12.023755 -12.697959 0.7563 12.723058 9.41669 -6.069814 6.8505225 -0.06406289 -10.693848 4.175451 -6.9195786 -7.8490176 -4.9137 -5.542553 -0.83265156 4.667626 -3.8464508 11.321228 -2.797102 -13.588185 -1.4138689 -2.6033452 1.0257146 7.7651834 3.9568808 5.283797 -2.172273 8.533672 -1.6604174 2.5652783 -7.009764 -0.91072166 8.293211 -8.424449 0.05532998 3.723919 8.54699 -7.8483925 -3.2634695 -0.8615538 8.679146 -6.546308 8.824577 7.644702 -0.15664054 4.3529143 -3.123343 -1.9578654 -4.9252214 -0.41056734 3.38947 -4.634922 -4.8371706 6.087474 -2.759246 -0.6269386 1.8333267 2.1061149 -4.2146726 -1.8590628 1.9266038 -2.9984121 -5.777768 -2.1285224 -1.4491192 -5.7602086 -3.0759544 7.557055 12.609596 9.5030365 3.93026 -5.475268 -4.4216824 5.0880003 1.4365654 -1.7036543 -0.7941784 0.76373935 9.495605 -2.2378983 -1.0944598 -2.0642223 -3.5806975 -2.5233164 0.7417432 6.9290633 0.73737586 0.34657103 -5.4334106 0.21890542 -2.8517947 -12.81008 -7.2203565 0.8038647 -1.4114785 4.226015 -2.0534556 -7.739986 1.5017349 4.919631 -9.515862 2.6544597 -4.4118505 -6.019135 8.50801 0.2539289 2.5974693 -1.5815923 0.7037741 12.655643 10.665698 -2.1761096 -4.9225035 -0.13476878 10.181466 -13.668284 8.928723 6.453214 0.6727762 5.358685 6.5029697 -2.485733 -11.584764 -0.8778957 10.77206 7.544561 2.9350739 -3.620579 8.583077 6.6170926 -8.473167 2.0149202 1.1292939 2.401704 7.2067246 -8.192772 -6.3260436 3.47249 -3.4700382 1.2351172 5.3899894 -7.775433 -16.137884 0.62042135 -1.0729862 -3.1899338 3.9115207 0.1602235 5.151753 -5.1996803 -1.2070787 2.6948137 -7.9913697 -2.5910854 3.1902137 -5.375141 11.461292 7.922431 -4.7677064 -0.055722065 3.395345 2.110944 5.198523 2.784063 2.546015 -3.1141458 4.7814293 5.193783 -6.3304396 1.5900084 5.171897 0.6389184 -11.000349 -6.1660633 4.7477407 -1.5301837 -13.672127 9.569764 -1.8810878 3.135267 13.136222 5.4027267 0.79471886 0.7473903 -4.9145246 -3.7482197 7.6237183 -1.9419876 0.5441366 -0.23095416 3.2142718 -8.718195 4.8832474 5.880901 0.52697027 2.487124 4.363832 -1.8129777 6.447079 4.7840037 -4.630922 10.950772 2.670963 -2.0235865 10.154694 -3.6559365 -1.1969087 1.2400799 0.560475 -0.08019973 5.6478186 -9.088153 -9.894746 -1.2061293 -6.6050215 -5.3650303 7.0727663 -3.3824227 4.097502 -3.4312873 4.3105083 9.879408 3.1532617 -4.653866 1.0985082 1.9496939 -0.49992788 -1.0079657 0.045877468 -5.0743265 0.006384369 -7.2253323 -9.186094 3.628798 -5.5596323 -1.8713863 8.869407 6.0655456 -6.1943965 0.51686895 5.4338684 6.4212203 4.6945577 1.4213824 -3.7027864 -0.77585125 6.8186135 -2.1692119 1.3454947 -11.553059 1.8930036 -3.6304898 -5.6865587 5.429335 -8.4289665 0.64844334 1.2305851 -0.028401673 6.0669713 5.291165 2.396802 -1.51551 5.206342 18.964333 10.61658 -4.79914 3.251824 8.615007 -2.7356205 -7.2533603 -12.290701 -7.3985176 -4.663725 5.3846445 5.871253 -5.1303315 2.7148201 -1.3985356 7.95265 3.0273654 9.332697 3.0873094 9.503675 -1.8487362 1.5551324 -9.057082 2.3756068 2.5859926 9.163124 5.0539675	ATTO 610-2 is an organic heterotetracyclic compound and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 610-2(1+).
192850	0.98745465 1.9251548 -0.32117096 -2.2923002 0.35398012 -0.055582896 -0.9677923 0.6347565 -1.8937538 1.3497517 2.5233955 -2.5118582 -0.0665145 0.50303435 -0.8312866 -1.5793952 0.7912293 0.432618 -4.0936675 1.7414119 -1.9000766 -1.424067 -0.7132019 -3.7014108 -2.0555894 0.73998904 -0.099979594 4.418409 -2.8710365 -2.2158675 -0.93564683 -0.14017323 -0.2116027 3.3309827 2.0740025 2.2481208 -0.48238483 5.478454 -1.0574195 1.4266003 -2.437001 0.02923723 -0.45011634 -1.4248179 -3.089418 0.009431928 0.9822942 -0.96064043 -0.2356562 2.552929 2.1345203 0.073400766 0.9287772 1.4062544 0.95961857 -1.0351552 0.16270043 -1.1586978 -0.9341582 -1.721062 -0.37909412 -2.7944407 1.1262791 4.2748704 0.62694496 0.65965563 0.9270528 -1.7893312 1.8398123 1.0592694 0.85546863 1.0810928 -1.175714 1.5659258 -0.8622185 0.6098533 -1.7524928 2.9701784 0.3824089 0.9608098 -1.9941576 -1.5825953 -0.45008072 0.49022195 -0.08723545 -1.0750933 -0.28911972 2.4606836 6.3538 -1.0330129 -1.313963 1.0016669 1.0696152 1.0169244 -0.3593055 0.6483387 1.0944045 -1.5507989 2.092046 1.4594536 1.2680911 -0.0005876124 -1.7034012 -2.422629 -2.7354772 0.76033324 0.54989296 -1.8043579 -0.52542996 4.9239707 -2.868068 -0.05702537 -4.1491876 0.06503302 0.63370216 -0.20591356 -0.36092955 0.8835389 -0.104404435 3.1494446 2.736116 -0.109636575 -3.0804842 -0.90605605 1.2092663 -5.721733 4.7806773 2.921486 0.30450627 2.6573958 4.510647 -2.1539001 -2.4301457 4.2038946 2.8883433 1.6451672 0.11536111 1.5949552 5.7282977 1.587399 -2.4066808 1.0215299 -0.9495965 0.74639 4.150928 -5.98178 -2.12922 4.3479753 -2.6853447 1.7927501 1.0510856 1.1478163 -1.266377 0.16024235 -1.1576328 1.9339067 3.0577934 4.423923 5.047974 -0.8218237 -4.7875247 -0.28161284 -3.0946386 -1.8249595 2.0693254 -1.461408 4.0526695 2.3178818 -3.2917721 2.6486933 3.0891278 2.6239743 1.1840944 -0.6830365 -0.740845 -1.3047719 5.874188 2.4150386 -2.7269168 -3.294845 0.9487159 0.05026178 -2.5512865 0.103730924 2.1111643 1.8592719 -0.8971044 0.9744495 0.31064215 1.1465894 1.8582932 3.3216515 0.17558321 -0.5089439 -0.13638912 -0.31660768 0.5826765 1.4129403 0.4890227 0.23086771 -4.1902356 -0.16277388 0.037011653 2.536115 0.6442324 -0.43240303 -0.34075764 0.6982785 -0.5805351 2.3507748 -1.9211277 -1.1391718 0.60144305 -3.2227364 1.4103098 0.35522917 -2.7161448 -0.20793766 2.7269921 0.7936319 -0.24543974 2.5822484 -2.4904206 2.0634613 -5.579793 0.33141243 -0.72407037 1.155773 -1.0059067 -0.10073519 1.237216 0.8934752 -1.486357 -2.393083 -0.093028314 1.4766603 3.7112708 0.15787905 -1.9989094 -0.19222057 1.8120816 0.9734214 0.67876005 -0.08926049 1.3430064 -1.7268472 2.0377114 -0.33512804 -1.2810247 1.011892 1.8119932 0.024450585 0.84491146 -1.673835 -0.5145654 -1.0099795 1.2236185 -2.776045 -0.24194962 -1.2573777 1.0315924 -1.5952674 -0.6611978 -1.8198323 3.0153651 -0.24269834 0.3488389 -1.0973785 0.50267935 -1.7743452 -0.81747234 -0.2522111 2.973284 0.25150317 3.7025197 3.093235 -1.7729217 -3.2168698 0.83080655 0.10396063 -1.495301 -1.3863376 -1.187466 -1.049473 3.1758175 0.16308868 1.5541365 -1.4122256 2.0300298 0.9464365 1.81628 0.43505162 3.6436064 -0.8742932 2.7196217 -3.1143963 -0.45018402 1.0774673 1.2476735 2.9501214	(2-ethoxyethoxy)acetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 2-ethoxyethoxy group. It has a role as a human urinary metabolite. It is a diether and a monocarboxylic acid.
90169437	3.244409 13.521567 -9.51068 -6.0678844 1.6283883 -8.888993 -19.442354 1.4143972 -6.0290346 3.892575 10.626114 -11.357184 -5.5179935 19.027744 -0.64007527 -3.3896284 9.164239 -0.3016556 -15.602057 12.886435 -14.163957 0.61846644 -5.14357 -11.053735 -8.41372 0.6358119 0.9022704 14.119443 -1.8831657 -1.413749 -0.25110066 4.601821 5.4675198 14.961194 2.92386 2.9692435 9.406576 4.031782 -3.316639 -7.384625 -6.0692587 0.3088488 3.0563333 -2.0412128 -6.5451965 -7.233179 13.111543 -15.100481 0.09226604 1.8815786 8.5698 4.3170314 9.462901 3.682245 -1.5695071 8.0510435 -3.0232048 -4.53952 -10.024306 -5.2532644 4.5383024 -5.0089602 -0.6200735 8.870117 -5.412802 -0.31095546 2.3492765 2.7225735 1.7935185 7.0456696 -0.05872965 5.8773994 -6.0765066 -3.4628806 -5.80341 -4.7306566 -5.1441784 14.514389 18.06127 11.147239 1.9044464 -7.706294 0.60733765 4.8842053 2.2079136 -7.5739136 1.9065193 3.1539354 21.52899 -7.6157007 -10.394279 -14.778535 -2.2054303 0.28354442 -4.840312 6.8054376 0.8400077 -2.877072 -6.6097 7.4196954 5.658605 -13.351453 -12.500727 -4.0265064 4.393339 5.697318 -2.3744628 0.34963 -3.9014766 9.053974 -6.666369 -2.017725 -3.149207 -5.984349 9.497426 -10.883211 -0.8091881 5.863335 3.167464 11.558733 8.758509 -8.201289 -10.675332 -0.5570555 9.622919 -10.9627905 20.26065 8.630882 -2.9255402 7.222627 9.487888 -2.7314792 -19.81263 10.005377 20.129652 3.8348346 4.3812437 -3.2796643 4.378229 7.326746 -5.6528416 -0.24516527 2.5351632 8.687535 11.565582 -13.216068 -9.005576 12.670034 -13.928362 2.1358688 8.02463 -7.3179398 -8.099825 4.2097654 -2.9090798 -4.9684095 9.361245 6.5634084 1.5210018 -10.541632 -3.8803144 -3.328847 -13.111492 -2.1290529 -1.2171103 -12.9544525 21.521387 2.8963432 -1.3352298 -3.9768982 -5.500351 -6.184615 17.885115 -3.1716156 5.939663 -7.058303 6.6731114 2.636944 -5.361011 4.482578 10.66966 6.2696476 -4.8084517 -5.2598157 13.086616 1.846283 -7.9262547 5.4761243 4.669648 4.5753646 20.39517 -0.24565302 1.238081 -7.691343 -4.5586395 -5.9157305 3.0393512 -5.1020865 -0.377442 2.9580626 9.590073 -9.015849 3.5249555 5.7510037 2.954288 7.348728 -3.1318676 -3.311974 9.772808 7.2747326 -2.755946 10.197577 5.8943624 8.22226 12.530966 9.26014 -0.6044964 1.3550231 -12.800426 -0.08432124 9.261691 -20.346075 -11.154064 -7.814696 -9.816955 -5.130113 6.5437574 -10.139813 3.4081185 0.54280955 2.9251373 13.079119 6.5322833 -5.7119865 3.2179823 7.1031947 -1.4848828 7.0770593 1.5707134 -0.89930534 2.0879111 -13.430897 -9.960112 4.781604 -4.603451 -2.405782 9.214183 5.1917624 -10.464133 -2.4707513 6.6842217 11.23074 13.912731 1.6372826 -12.737889 3.2740293 8.819882 -8.294851 4.676421 -11.266082 -3.1712806 -2.7052402 -7.281093 7.8838325 -10.643171 -3.8910906 -3.8328292 2.6406343 3.0592182 7.2801895 1.848246 -2.6868448 3.7675626 10.142621 24.596844 -11.399823 0.7343514 2.4353507 -6.916268 -4.128816 -16.592041 -5.166555 -7.540744 11.229458 5.270568 -4.8975368 0.7080447 -5.3715343 4.523248 -3.3033257 6.339451 -2.0143552 15.213935 -8.156345 3.3753686 -15.418317 0.7626108 9.352211 1.8069227 6.2208495	2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide is a member of the class of 1,3-thiazoles that is 4-(1,3-thiazol-2-yl)piperidine in which the piperidine amino group is substituted by a [3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl group and position 4 of the thiazole ring is substituted by a 5-{2-chloro-6-[(methylsulfonyl)oxy]phenyl}-4,5-dihydro-1,2-oxazol-3-yl group. It is an organofluorine compound, a member of 1,3-thiazoles, a N-acylpiperidine, an isoxazoline, a member of pyrazoles, a tertiary carboxamide, a member of monochlorobenzenes and a methanesulfonate ester.
5282601	1.6445221 1.8985004 0.22774065 -6.731209 0.75930935 -4.0659895 -1.6218932 4.9320316 -4.8847 2.4638891 3.237002 -8.776726 1.0943139 -1.8283182 -1.9661906 -4.118988 -1.8388977 3.0885446 -7.0057645 -0.18008424 -5.230889 -3.1554327 -0.33667344 -11.183621 -2.3196125 5.9710674 0.6070103 7.796377 -5.2927427 -4.64388 0.5984197 -4.308027 -0.99206984 5.6719737 5.640764 5.139885 -4.7970896 10.962319 -1.9753006 6.653205 -2.0224462 -6.8758073 -0.62068105 -1.9562652 -9.150763 -0.6684873 -2.3253672 3.0486252 -0.18459913 6.34367 5.1722426 2.7170224 4.1145363 5.6526127 3.3384144 -5.503978 1.5858529 -1.156129 0.8054778 -2.8102632 -1.8555218 -9.961603 1.8295244 11.335183 4.064399 0.82307166 0.20339164 -0.31319183 2.3046277 -1.5547537 -0.43909892 -0.69540894 -4.391023 4.1273375 -1.830904 -0.5874409 -0.9599534 5.030527 1.1885948 1.71703 -5.6797757 -1.0972178 -0.061314076 6.2178664 2.3546338 -1.3436962 2.6005173 2.2300377 10.382112 -4.29031 1.6229612 5.5942817 4.1202564 -0.8760632 0.9206578 0.3465407 0.4078974 0.3765185 2.894579 6.0195284 3.7281606 3.4499009 -4.3884444 -1.0710435 -7.0484686 4.42969 0.31370038 1.9888587 2.1139753 7.4428997 -3.6833425 3.8089488 -7.247866 -1.4502914 0.3949236 -0.99663067 0.06123489 4.0948296 4.416607 8.699188 8.768436 3.7053204 -6.2170563 0.08576442 2.3955014 -10.917699 5.916846 8.801459 0.82091236 3.4088411 10.365788 -5.9008293 -4.1826963 3.3182058 4.902483 -2.1965592 3.4798505 2.9666076 12.271393 -1.4125743 -6.291607 1.2211652 -0.4149009 4.34546 8.502922 -13.296241 -4.799087 8.060228 -6.334489 1.664123 1.6482575 -1.1815354 -7.0401387 3.35159 -3.3910532 1.8377099 5.252123 8.704169 11.680598 -0.3305371 -8.308473 1.8025265 -4.66491 -6.8896937 4.96374 0.57340705 5.7277207 8.212812 -4.0586824 5.1167526 2.8179798 7.559652 -1.3876646 1.3663929 -2.9256737 -1.6030763 11.344436 5.198324 -11.032823 -12.089539 2.1037893 0.63639855 -4.2516675 1.7722424 6.9626484 4.2170877 -2.7992823 1.2192124 4.3639436 8.493558 2.8314223 10.702089 -2.875393 -1.4679404 -0.57574034 0.72504586 1.2440181 5.870316 4.629955 1.1970464 -5.8821793 -0.43812892 3.2240038 4.389305 0.28317794 -6.91101 1.5851451 0.20089099 0.98082274 0.9759182 -2.7995436 -0.7226907 3.6070704 -7.529175 1.1967857 -1.1923405 -6.2159896 -1.8028816 7.1221995 -2.7654805 -3.1838825 4.29585 -5.2713547 4.4105363 -15.436298 1.9805293 -4.2654896 1.632046 -5.8532934 6.787959 0.0011239573 1.3191427 -5.1479616 -4.1462665 1.7972722 0.7417517 9.24411 0.4277856 -3.1803312 0.82697946 -1.8665435 -1.6560771 3.0072572 -1.6954414 2.6930666 2.232598 1.9514198 -2.694762 -4.390685 4.5937147 5.2727985 -1.054331 -1.4851432 1.9277571 0.36895192 -2.625501 4.8804493 -5.293805 -5.4777164 -3.2316382 1.2093003 -4.6831408 -0.864766 -2.919693 4.5383654 0.7643291 1.4322664 -5.54613 6.3107567 -2.5743673 -4.1368914 -3.913056 1.8065398 2.184442 1.1140051 7.5578847 -3.1807194 -2.5272498 5.051244 -4.156486 -5.767456 -0.18691054 -1.4899808 -1.4322444 7.056117 2.7141213 0.5533648 -0.28771517 5.56667 4.283616 8.054867 2.0591607 4.9209743 -1.2358562 1.2808454 -7.4254527 4.4786158 -0.4372522 3.8079975 5.0101724	16-methyloctadecanoic acid is a methyl-branched fatty acid that is octadecanoic acid substituted by a methyl group at position 16. It has a role as an animal metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an octadecanoic acid.
25111663	3.4969888 5.038621 -2.8937933 -6.0821147 -1.9125189 -7.658032 -4.7119823 4.4440384 1.5570974 6.483971 7.7835174 -6.9970303 -0.42344907 6.039883 4.059817 -4.010138 12.071618 -0.07767242 -15.272963 4.269879 -3.492545 -15.13406 -5.389306 -2.2229824 -1.2924104 1.9668564 2.2432604 11.161811 -2.9168656 -9.16681 -0.18654186 -4.310449 1.3394439 8.278066 6.9398236 2.5034904 -1.025736 7.7643375 -1.2753869 0.45658204 -4.926979 3.5712647 7.5698028 -8.901613 -4.7126703 -2.535984 2.2006562 -0.90425384 -3.5823147 7.8931327 8.068098 -3.3637772 6.804482 4.8299727 0.40956926 6.278822 -3.8663135 1.6334208 -3.9781008 -2.505867 8.549576 -4.887474 -1.846388 8.431135 -5.217116 -2.2930403 5.556774 6.84683 -0.3106253 1.0658606 -1.956212 0.9181694 -9.128293 0.87091184 1.3159492 -3.3925374 -3.1124647 7.4454384 7.3523207 10.844513 -3.441062 -5.6468925 -2.5652864 8.019026 2.2322998 -4.8840575 1.4470562 -2.9370859 9.663585 -3.3712864 1.9221474 -0.58231115 -2.7965088 2.159882 -1.0857258 4.956246 2.671441 0.6559673 -8.766902 -3.188946 1.5110383 -8.421443 -9.703807 -2.2743506 8.115849 3.545253 -1.4551148 -9.642458 -2.3474894 6.0570335 -8.028651 1.0975102 -0.6806694 0.30467355 10.504844 -3.8373017 2.7960844 -1.6978536 3.975918 10.332943 3.8328435 -1.1713226 -6.317899 -1.9080495 10.619183 -11.707607 10.1279125 5.634681 -3.6258218 8.524842 5.775287 1.0635868 -10.324928 5.7200055 12.905075 3.1825438 0.8543122 0.40551773 9.778761 10.157081 -1.3225743 -4.125 -0.80092657 4.875873 7.301745 -8.319848 -7.582373 5.9792824 -8.319979 -1.3906862 3.5360234 -2.0710258 -12.320801 1.8614657 -0.8413895 -0.78312993 8.613296 5.1299953 4.9591484 -7.5182667 -7.9312024 -0.62626034 -5.080518 -4.70377 0.96673274 -3.9006264 15.362056 6.829883 -11.771202 -6.1795464 0.035870045 5.3621073 5.0528717 -1.4677238 0.01569438 -3.52223 4.4355106 5.6249943 -5.3176208 1.3437266 2.4752953 0.17605379 -10.016077 -0.52638364 5.686564 0.5061342 -10.100612 4.939243 1.4006697 3.2523415 10.036418 3.3495502 0.3301164 -3.1626916 -1.7869015 0.516632 8.871174 1.2792957 2.109071 0.65952283 -1.4371638 -6.5033765 2.8667727 8.587913 -0.19497815 0.03610258 6.1468725 -1.4205097 5.7078853 5.5081735 -1.0993199 5.6136885 -2.247765 -7.1328855 5.968046 0.26120096 -3.8526723 -0.02986288 1.0830678 -0.35480428 4.7386723 -6.4771748 -7.1062493 1.6852229 -7.5108647 -2.7152007 1.9735988 -0.44008046 1.7188007 1.3340467 3.0409718 6.200738 -0.03399636 -4.092287 -1.645077 3.4606369 4.7397156 -0.51048434 -1.9591699 -9.312652 0.9033433 -0.5037077 -8.0574875 2.010036 -2.4999704 -6.0340495 1.9187768 1.9805862 -4.318106 -2.1256182 5.957296 4.1069007 -1.8874123 1.2744498 -1.8786107 5.0276546 6.9468093 -5.0758004 2.212449 -5.4278984 -4.4551964 -5.4437566 -4.7573996 3.4383821 -4.06121 -3.6162672 1.6676191 0.7293042 4.6914377 -1.4352207 2.597011 -0.3502881 0.047454625 11.259809 9.516634 -1.3512237 1.5392684 6.159643 -1.770369 -2.3281486 -10.554884 -5.4828477 -2.517807 4.6971517 4.5012 -6.166296 -5.771167 1.0251514 9.563247 0.5789404 6.630456 -3.6335278 14.323835 1.8379127 -1.9399514 -12.186613 7.9593053 -2.016411 3.5832012 7.961522	Platensimycin B1 is a polycyclic cage that is the benzamide derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of benzamides and a member of resorcinols. It derives from a platensimycin.
7058165	2.045625 8.749268 0.29640505 -0.16915835 1.9988362 -13.087171 -3.2843027 5.135099 5.3057365 4.5565014 4.9686565 -7.3457913 -4.387936 7.7350616 0.967571 -3.6047888 2.0189316 -1.2898625 -14.435959 5.744555 -5.66049 -6.9142394 -7.8764057 -2.6391592 -6.296016 1.6251154 -1.7441323 4.2831354 -1.2030572 -6.2235837 -0.55493915 -0.16128218 2.0215936 4.5720744 9.077372 1.0074786 0.6955825 4.296257 0.93503076 -2.363952 -5.426025 3.3342698 -0.84268725 -1.4771166 -5.651221 0.75108075 3.0400798 0.87669885 -1.4995949 4.3938465 8.101993 -1.7075806 4.5022583 2.7706327 6.345003 -1.6511916 -2.2163637 -2.2332656 -5.0268855 -2.710083 3.33805 -3.70976 2.2097864 2.7255685 -2.8103561 0.3516301 1.9471302 2.8427382 1.1934438 -2.0551631 1.4224459 2.732017 -6.8015666 2.1148062 -1.2769527 -0.3832575 -8.118932 6.453206 1.4712666 2.3542776 -2.2420552 -7.049345 -0.8373611 0.84679025 -0.7229448 -0.5367166 7.143412 4.0866475 5.007387 -3.673222 -1.901104 -3.051964 1.5988468 0.06636093 -3.413854 -0.09859637 6.2217464 -0.41508937 0.26384214 -1.0685737 2.4231865 1.1675295 -8.009087 -0.69237363 2.5627906 -0.78053975 3.1779287 -1.259754 2.593338 5.8863916 -5.969993 -1.6015874 -1.4207739 -1.7285737 10.866988 -1.8679703 -0.27653182 -1.0866101 7.3890877 4.477013 8.151353 -2.25942 -11.964753 -1.2932887 5.257338 -8.000004 11.471659 6.9068604 -2.3844562 7.624515 2.4711125 2.4312496 -7.5506754 7.0556426 13.43277 2.0569403 6.029942 -0.2107319 7.8203583 7.280562 0.68701077 -1.5237386 1.8595982 3.9148264 13.236453 -3.1533294 -2.664572 11.722809 -7.4072704 1.7630793 8.482392 0.34605208 -10.873621 -1.646117 -1.1793928 4.507141 9.550002 6.5767384 8.058692 -4.944489 -5.461754 -0.5922575 -8.947803 -3.345816 2.8499959 -5.93535 16.19301 3.8817005 -6.09056 -1.0181663 4.5224867 2.135049 6.896678 -3.6267009 0.83539176 -1.6357908 7.6136208 2.5520651 4.103532 2.142284 -2.8492768 0.6944783 -4.090616 -3.3124816 3.3222556 -2.6830616 0.78399926 -3.4868078 1.9784069 -2.922421 7.116213 1.9044516 1.2782257 1.3169314 -3.987187 3.970312 1.0580162 -2.192851 -2.9625826 -0.8213302 -2.804204 -5.0973887 3.8812585 7.145857 4.2285843 2.4957714 0.95537937 -2.8551204 5.2371554 5.1101894 1.1029632 1.4709227 -2.0286539 3.3520622 -1.8363514 4.508399 0.9209241 4.0715957 3.2571495 -3.1039798 -1.651844 -10.113253 -3.162845 2.4254956 -4.8007636 -6.302597 -3.1780856 -3.2727067 1.7663448 -2.8809257 1.0044475 4.9720483 0.9991097 1.9834565 -2.617991 -0.39599872 7.4436164 -1.1804122 -1.7360451 -3.151574 1.8137953 -4.4308505 -3.8946452 -1.3392677 4.4269004 -0.42819935 1.6802925 -2.4769304 -0.074230835 -1.0540308 4.43463 3.5873132 1.131798 1.6170771 1.8798923 6.8082247 -0.601789 -9.030624 -3.6200223 -1.2137363 -2.1484334 -1.0294067 -0.5776051 1.8889686 1.3836913 -2.9934497 1.3679334 1.59451 1.8687619 0.6102168 0.7079892 3.5282013 4.5113325 -1.556466 10.504524 5.6957026 3.7854533 -6.3026857 0.8203574 3.0404513 3.0886035 -6.1968203 -2.7903683 0.122946605 4.231855 -6.2243724 -0.8055042 -5.1370254 3.0873194 -0.22546902 2.6715674 -1.8629142 9.067197 -3.0662248 2.2746978 -5.9821506 -2.6835678 0.84734917 1.704263 3.604926	Cytidine 5'-monophosphate(2-) is a pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of cytidine 5'-monophosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate(2-), a pyrimidine ribonucleoside monophosphate, a pyrimidine ribonucleotide and a ribonucleoside 5'-monophosphate. It is a conjugate base of a cytidine 5'-monophosphate.
122164843	5.237635 9.748204 3.7869325 -9.013263 -3.9338253 -11.753149 -6.4626784 5.263797 -11.110821 9.283071 14.892659 -8.867203 5.5631003 1.4538907 0.28736895 -8.013276 2.4496555 5.7854786 -14.85097 4.3335757 -7.32436 -7.0786595 -6.1377463 -12.352999 -6.4107733 7.571549 7.5251503 13.2133465 -5.605294 -9.975766 -3.205417 -8.663326 -3.6070466 8.134573 15.806759 9.070608 -0.63119435 8.398605 0.98320407 8.965979 0.03896311 -11.512915 0.35429642 1.1495862 -10.069546 6.989902 0.5436286 1.3526626 -6.6911244 2.948441 12.638682 5.223829 7.3716874 7.162409 2.85437 -4.6933627 -0.14116797 -0.12660515 0.28923488 -4.483105 0.31544825 -8.597134 -0.47829163 11.11884 -0.15033044 3.26024 4.052128 -0.27019316 5.4695663 -9.934824 7.919623 2.7127404 -7.290669 -0.22427265 -6.060686 2.7510395 -7.238703 5.349738 1.5640519 6.7352304 -7.3274665 -1.8740048 1.5644535 10.697803 2.3732028 -3.5381029 -2.2383177 2.6161573 7.4817114 -2.6011963 2.0720153 4.8626847 6.4362173 -0.40057486 -4.84965 1.6908993 -1.290781 -0.648105 -2.6532395 2.569729 6.402036 2.4396348 -7.020187 -4.5648775 -7.265345 3.642963 -2.5734134 1.6495085 4.058202 6.4211073 -6.0062284 -2.9044335 -13.344031 -4.1246247 -0.11686709 -0.1625469 -5.964142 6.256273 7.93453 11.304173 14.56463 -0.573052 1.1236415 0.44324228 6.858136 -18.183884 12.321744 14.274547 -4.361388 5.7970767 12.041542 -4.7610416 -6.0729775 3.6895366 7.9775357 -6.359268 2.1617098 -1.2748209 16.42788 2.6418273 -2.1861181 0.34431922 6.51335 10.196428 12.117456 -15.806727 -2.8500667 10.360824 -7.0895853 -1.7880197 -1.6570522 -0.49882504 -12.588471 1.6317384 2.0682485 -1.7068464 1.369398 8.811356 13.736559 -2.0694933 -13.516079 10.0016775 0.21043947 -8.393614 8.79799 -4.3638024 5.3407326 10.908601 -5.1828356 6.664104 -2.4064138 10.658551 -1.321641 1.1697917 -1.9430523 1.2374084 15.836419 4.079736 -6.4160295 -10.866843 6.3347135 1.8772581 -8.682404 0.44955003 6.4044147 2.9137652 -7.631673 -1.164205 4.989784 8.073263 7.137624 15.943614 0.92580193 -5.591515 -1.0097276 7.2614136 6.5203323 4.095584 7.411289 0.86047393 -2.6992917 2.047206 3.0974243 1.331998 2.8066084 -4.973818 2.5481195 -4.323189 6.5705624 -1.6830759 -2.0162022 3.2319236 6.419416 -7.0465364 5.5563846 -4.247633 -2.5315158 -6.481797 7.427321 -2.7446887 -1.9896841 10.975546 -5.777527 4.35479 -17.895985 4.1684537 -7.1487365 -1.5692636 -7.353364 8.493522 2.2713552 4.7929416 -2.398729 -4.751227 6.271665 -3.5940218 8.05994 -6.0244555 -5.937957 -7.253015 -1.3705015 -1.9180537 0.313456 -7.0518517 2.014418 4.3984323 -4.274114 1.2173219 -7.7636304 11.432037 10.598898 3.6270509 0.9644107 5.3778415 1.8060102 -5.8742785 12.023125 -5.763848 -6.4907913 -4.977447 6.3733306 -8.127098 -2.35026 -4.7735133 2.3371308 5.32486 11.6147175 -1.4788238 13.32893 -3.015485 -5.8346224 -1.6223265 2.6028745 5.2662544 3.8459141 11.229274 2.1896443 2.6437347 3.5366 -6.3439393 -9.451805 5.8675294 -7.38156 1.2948002 11.224302 6.6456203 -0.23639783 -1.1707687 9.984681 7.7624946 12.091021 4.4977646 4.7041426 -3.791481 1.0793433 -2.7684598 0.046602033 3.1846855 7.1612573 2.311069	20-oxoleukotriene E4(1-) is a leukotriene anion that is the conjugate base of leukotriene E4 obtained by deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group; major species at pH 7.3. It is a leukotriene anion and a dicarboxylic acid monoanion. It is a conjugate base of a 20-oxoleukotriene E4.
56927715	4.0494275 13.035351 -1.1193509 0.06259918 0.38068557 -15.174849 0.7603108 8.366662 12.596789 3.1395643 5.4636207 -6.6125383 -4.400722 15.617077 2.649828 -2.6934063 6.752753 -1.2131277 -24.067524 10.845527 -9.480536 -15.459862 -10.522203 -3.9832835 -10.304275 0.833853 -0.77778816 10.859874 -2.1530325 -9.194749 -0.18725142 -1.1477319 3.9763384 9.193899 15.622472 3.4894693 0.9753163 8.298399 -4.5191307 -2.5342138 -7.066877 5.575724 0.97234046 -6.245124 -6.521447 0.5509646 4.223462 0.98436296 0.81617975 5.7425966 12.405402 -5.886692 8.34297 4.209188 11.144167 -4.0389175 -4.601587 -2.0811782 -8.947704 -2.0351906 3.405038 -2.9331806 1.5940679 7.049563 -4.5369115 0.60143584 3.4900126 7.149125 4.3585987 -5.337294 1.586112 5.0271244 -12.113307 3.6898026 0.29187724 -3.297353 -15.283426 9.513825 5.3855305 5.592576 -6.0929418 -8.866033 1.4368519 2.05185 -1.8201271 -2.3058362 11.485952 3.3192275 9.303526 -7.365439 -3.031935 1.2953353 2.3935978 1.3814735 -7.697016 1.5810578 10.335358 0.03338495 2.870819 -2.9136772 5.3685503 -0.5286697 -13.5109625 -1.5468203 7.9689865 -0.40195876 1.7497473 -4.9581647 1.2716451 9.944456 -10.138369 -1.4725647 0.11859387 -1.1705832 14.607382 -3.514588 -0.6693975 -2.0064085 10.570489 6.0806046 11.280064 -0.52928203 -17.83573 -4.188247 8.905621 -17.896078 18.460579 8.453017 -3.7815948 11.270577 5.3488526 3.2217307 -15.818657 13.079564 21.68221 4.131269 12.746084 0.8508986 13.132 16.688797 0.022068925 -3.4124258 -2.057763 6.2362595 19.771544 -6.0490975 -3.7277918 18.41843 -12.404815 0.21811771 10.511524 4.263052 -20.364998 -1.5102077 -1.566824 3.2361157 15.949869 10.226366 11.180251 -7.2940574 -10.730716 2.3302414 -17.18205 -1.7967232 3.9381893 -8.443184 21.98492 7.6922154 -13.960535 -3.8036716 7.229683 8.824328 8.768471 -4.9738674 -2.3962464 -4.6699452 13.732503 8.853013 6.7132483 4.837568 -5.479711 2.2783737 -7.5373564 -1.6167064 2.664973 -5.490849 -0.039405063 -2.3368995 1.8555341 -3.3844767 6.9651165 7.810026 2.8381898 0.7017851 -3.7774663 5.120646 2.237141 -4.64379 -4.589371 2.0245447 -4.6230736 -7.5440855 5.9520802 12.205679 7.0459347 5.686283 0.23651701 -4.2200484 5.6946006 9.053011 4.407501 0.17596558 -4.952777 2.251433 -4.2508254 4.8541255 0.92225754 4.283248 4.5663733 -4.4125886 -4.3606277 -8.9407425 -4.483361 4.459061 -6.4186373 -10.909093 -5.1819205 -3.7290862 2.331545 -4.3031845 0.6840579 6.6747847 3.2480552 1.0050824 -4.5347905 -1.9536746 10.245597 -2.1305468 -5.1005955 -5.345021 0.34984946 -5.964868 -5.8926873 -3.2317233 8.255258 -1.072425 3.626193 -2.067241 -0.8494946 -3.387412 6.0482726 5.379437 -0.488765 3.1945958 1.4614377 8.171285 1.1594986 -13.266055 -4.123376 1.4236816 -4.438165 -2.431196 -3.0495605 0.09864343 0.20411453 -4.304166 2.7727573 0.49063343 3.2205672 -1.0313808 3.50393 2.3957748 4.106305 -3.2998862 13.564467 7.362897 2.837015 -8.187475 2.577475 4.1758204 0.9094236 -8.4089 -5.0632496 3.153546 6.89714 -11.172335 -4.6135945 -5.818246 8.492824 1.2084721 0.6969433 -5.4326763 15.851766 -6.0543184 1.7292275 -11.286165 -3.9611113 0.30837864 2.2788012 6.3857713	DTDP-3-dehydro-6-deoxy-alpha-D-galactose(2-) is a doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-galactose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-dehydro-6-deoxy-alpha-D-galactose.
25010766	0.18789047 1.9326187 -0.085688934 -3.416197 1.8882493 -4.496228 -0.99909115 2.7431612 -3.3563843 2.1120102 2.401055 -6.509442 0.4960289 -0.8429519 -0.93460137 -1.7145771 -1.2748276 0.43357214 -6.562051 1.8577406 -4.4000664 -3.3409407 -1.9395123 -8.03668 -1.5762999 5.365395 0.2046799 4.6330566 -3.6040804 -4.4969172 -0.30067137 -2.148595 0.72008663 5.241011 4.0601482 3.2181528 -4.9047203 7.203316 -0.05287844 5.448701 -1.1650699 -3.6675673 -0.14685552 0.8195989 -6.2653346 -0.24674958 -0.92057765 1.5517343 -1.186596 3.7110631 3.4367614 1.0153911 2.0532577 3.3798604 3.7556548 -3.0390742 1.3322175 0.07703304 0.3663712 -2.4334967 -2.3779032 -6.483256 2.6749265 8.516865 -0.11215559 1.2031131 -0.21983403 1.1477035 -0.89871436 0.0905514 0.57907665 0.6478709 -3.5227983 1.9706385 -1.8689904 -0.3601866 -1.3209398 1.2820735 -0.16951294 1.39936 -5.222488 -0.5939531 -0.30300632 4.6048107 1.8882098 -1.9087338 0.12053913 2.1201615 4.7768874 -1.5430397 -0.033043176 3.5581183 2.0945706 1.4310577 -0.17713484 -0.5503596 -0.20032789 -1.2953463 1.3446879 3.8037765 2.601484 3.729204 -1.4433379 -0.32615045 -3.7343738 1.1614755 0.6242227 1.9121915 0.6870294 4.7018423 -2.2433236 1.2626 -5.1120396 -0.5402067 -0.54867613 -2.1271052 0.98583543 2.3036468 3.9980004 5.3888736 3.596169 3.0201383 -4.263259 -0.661216 1.5669742 -5.803799 5.4300747 5.181565 -0.6338583 1.4043458 6.639052 -1.9585046 -2.3262205 3.7224975 3.147415 -1.1869417 0.6653735 1.856648 8.228227 -0.35837734 -2.8045344 0.7154616 1.0261337 4.1746697 7.6952972 -6.9581037 -3.3903644 6.1126404 -4.6228514 1.4296598 1.2994678 -0.3486774 -3.7253532 2.059314 -2.3514578 1.6078691 3.0168233 5.2640467 6.717788 -1.0833783 -6.0297194 1.3065032 -2.5214243 -4.717782 2.75822 -1.2192346 4.7840586 5.810919 -2.5216134 2.6622808 0.32207766 3.818913 -0.32395792 0.5742829 -0.618054 -1.500533 9.377244 3.5862117 -7.2284975 -8.4153185 2.5409296 -0.9410853 -3.1771302 0.15710092 5.1882343 3.7542415 -2.6261652 -1.7087505 3.931081 4.742483 3.6049888 5.978064 -0.47565717 -2.7714763 -1.7643598 1.629385 -0.48081204 2.9459705 3.5591388 -1.1101863 -4.89351 -1.5630699 1.5448015 2.127549 -0.25860614 -3.6736374 1.720846 0.119282536 1.8721603 0.47414178 -1.8554022 0.33595136 1.9149675 -3.2219384 2.1626074 0.7648779 -5.001679 -0.10858908 4.830529 -1.542871 -2.3251367 3.1464417 -3.079056 2.9641337 -11.146976 1.0215714 -3.3656268 0.10941928 -4.3747835 4.674153 0.422594 2.911441 -4.54181 -2.790994 0.4428973 1.0219401 5.1655865 0.06784339 -0.8967602 0.32852358 0.47129917 -0.6782359 2.2575717 -1.1690378 0.83121705 -0.44164467 1.988691 -2.77098 -3.0529702 2.6801977 3.924278 -0.04604523 -1.3303224 2.01877 -0.50300264 -0.5682735 4.565065 -6.0273614 -2.4757423 -1.0661924 0.9543898 -3.7718828 -2.0345273 -3.020178 3.139859 0.54007745 3.7389586 -2.1137006 5.6046896 -1.7145641 -3.1304157 -1.9931865 2.8736434 3.4559848 2.543403 3.152466 -1.7891588 -2.289074 1.9239838 -3.9858537 -3.7704806 -2.2225523 -1.5046926 -0.08263853 5.1913724 0.98862773 1.3137484 0.7923033 3.615096 2.0762968 7.0535192 0.4288389 3.1476157 -1.2665235 0.4674446 -4.7365055 2.4101567 0.37664866 3.3456705 2.1717021	Hexahomomethionine is a sulfur-containing amino acid consisting of 2-aminodecanoic acid having a methylthio substituent at the 10-position. It is a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide. It is a tautomer of a hexahomomethionine zwitterion.
15390166	-0.22448811 6.7335105 -2.1391907 -3.881557 0.6767142 -7.68484 -12.367374 2.0609148 -6.512713 4.037748 10.739049 -8.699566 -1.1385248 11.478481 3.1825047 -1.6050324 6.377333 1.8174181 -8.356738 7.747984 -5.3239846 0.42650008 -2.3722177 -9.826629 -1.4131931 -1.4473488 -0.53123397 13.021196 -2.3441296 -2.9363735 2.1453822 -1.7660391 3.738093 6.111717 1.4858024 3.393053 5.1521616 4.3186107 -0.70203567 -3.146222 -3.7797904 3.1399078 2.5440452 -5.100003 0.019789428 -6.5121913 7.8719616 -9.010641 -0.16279255 1.746373 7.9711833 -1.363183 4.09055 2.3909464 -3.458007 0.89886767 -3.616579 -4.7728734 -5.6167097 -1.7153254 0.9434201 -1.4237999 -3.6137738 5.6840534 -0.07602092 0.09363827 0.24759814 -1.5529673 2.6540866 2.1735387 -0.028476402 0.980276 -0.9130008 1.8094274 -2.7417212 -2.550775 -5.192106 11.895615 9.177222 7.4464555 -1.4879804 -6.9807515 -0.4508111 1.2431958 2.301516 -6.0505757 -2.0006855 -3.5796402 13.68925 -3.4606273 -4.40514 -7.091129 0.8632192 0.8166585 -0.85652727 2.3816032 -0.43818718 -2.8005252 -5.9076 0.6907517 -0.6811465 -7.594453 -6.7374997 -5.1654286 2.8014357 5.6412964 -0.60795677 -7.3637824 1.448859 5.3969593 -2.8583846 -2.7293172 -5.136451 -2.0939572 9.159474 -5.8368087 1.2806072 3.8091052 1.7265028 5.6686873 2.4925437 -2.1406064 -2.8135896 0.6216066 7.881317 -9.85232 8.980212 7.370235 -1.9066336 3.6977448 4.2698855 0.5877681 -12.678031 5.7434587 8.40182 4.1484694 -0.96084946 -2.7125497 2.0535386 5.915393 -2.2768087 0.24829929 1.3484942 4.4943075 7.989148 -8.60488 -3.8508627 4.967369 -6.1720004 2.784763 6.107399 -4.5837274 -7.5300465 2.7505238 -1.7849718 1.2249093 4.0763674 0.75303924 4.9318247 -7.6394167 -5.8526587 -2.5823338 -4.1622334 -3.5916936 5.55657 -5.870563 11.976866 6.5732226 -5.229152 -2.8032453 -0.20211138 -1.91322 7.308447 -1.1366824 4.2564764 -3.2234592 3.4332564 2.152558 -7.462496 0.30069107 9.003841 1.3461475 -6.2427206 -1.6341438 6.352614 0.33518037 -7.444661 2.2762573 -0.8995864 3.017186 8.60212 -4.4553685 2.0079699 -2.3662927 -5.2278085 -1.3796723 5.1288843 -2.2586377 0.89984065 1.7511683 3.2470179 -4.617987 1.058587 4.217327 2.2618563 2.686461 1.376243 -1.494245 5.035831 5.725373 -2.1117492 5.340273 2.37976 -0.665827 8.361393 0.41364297 -1.2586191 -0.8552724 -3.6069102 -1.2180285 7.6142273 -7.3723183 -9.775134 -4.970726 -7.117188 0.5846166 5.795745 -1.6870028 0.56619626 -1.9788222 1.2753537 8.608756 0.96040225 -3.7598984 -0.0015872419 3.5634272 -4.33884 2.8175883 -1.0744351 -2.1445825 1.464898 -5.5298514 -6.2473783 1.6753048 -3.4927187 -3.3791187 5.408377 2.2002807 -8.254238 1.9103341 4.779825 6.5155506 9.797038 -1.214056 -6.246553 0.37581983 3.7044427 -4.9283104 0.34470838 -9.357793 -4.2464266 -4.428258 -5.806963 5.5909657 -7.597069 -1.8393484 -4.708535 0.8472279 1.1542323 4.8213296 0.14987315 -2.982531 2.541824 6.4348717 13.0808 -6.0994234 0.72715944 4.5580735 -2.8508134 -0.17418393 -12.65789 -3.9987931 -7.722559 7.3303866 3.1601312 -3.805577 4.039485 -2.5427384 3.4855096 -1.6408672 3.053136 1.0370461 10.153844 -3.7993362 3.1677766 -7.7075534 0.17839277 -0.19461322 1.385365 8.603174	(Z)-flumorph is an enamide resulting from the formal condensation of (2Z)-3-(4-fluorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. It is an aromatic ether, a member of morpholines, an organofluorine compound, a tertiary carboxamide and an enamide.
91666333	2.221923 10.217119 -2.5825489 -0.20999572 2.430288 -10.86953 -9.874499 4.48514 6.9093614 5.697154 5.9729204 -8.273051 -4.356336 12.6861725 4.5558867 -3.1119232 2.6566234 -1.1306975 -15.465687 4.8063583 -5.738569 -4.8591175 -14.947745 -2.580912 -7.9443946 1.8872188 -3.181463 4.3383574 3.2439594 -5.9715834 5.1999197 0.47147292 4.5166044 7.413361 12.18171 -1.8775014 1.5210055 5.211232 3.06803 -7.44925 -7.043963 0.786139 0.39129794 1.4667479 -5.9332075 -1.5823743 4.896278 -0.9223056 -1.8170657 4.948674 8.116303 -4.6851954 5.538769 4.8443985 5.2792788 -0.8348135 -1.8616564 0.036889303 -5.4141006 -2.7718928 2.370128 -5.522855 1.1055717 6.971019 -4.910781 -2.8674448 2.2425258 4.102641 -1.1498016 -0.39054635 0.75777864 -1.3633687 -4.318748 -0.62462574 0.014026023 2.8743944 -6.9353733 5.290119 4.322753 2.1529348 -3.073893 -5.2868156 3.6422603 6.037328 -3.6363347 -0.52380323 6.6839676 -0.11382432 4.4632506 -6.5466623 -1.6115677 -3.7739782 1.6151646 -3.403866 -5.9308953 -2.0763893 3.642563 -3.513369 -0.077538095 -1.9369582 4.0722485 -0.17405781 -9.7525425 -0.23848169 7.758521 2.3532917 4.5884132 2.8234065 0.55639464 3.8911178 -4.049618 1.5112892 0.8022883 -5.1628823 12.837041 -5.2492085 -2.1059456 2.0510986 13.369689 7.369527 6.941155 -0.33353618 -12.531349 -1.6348417 8.392927 -8.584421 14.68775 4.019223 -4.658981 5.947161 -1.5438716 4.579575 -9.178623 7.098218 16.71912 1.3908697 6.0162272 -1.6714985 9.258439 9.944921 4.758557 -3.6487656 6.8412437 7.274555 7.156977 0.2598568 -4.3030496 12.362715 -13.316147 -1.748736 6.8285084 0.8391397 -10.057134 -0.48965576 -0.49380678 -0.93358284 8.988099 5.867763 5.5903463 -5.2990103 -4.7254314 -1.6821945 -9.420951 -1.3335146 3.3664255 -7.693253 16.896162 4.3428383 -3.6248577 -2.5501328 1.3967625 -2.9325225 8.510797 -5.616518 1.2166191 0.05530197 4.1023746 -0.32076126 3.2605453 5.8957286 -4.7857566 -0.6935382 -1.742836 -3.2802677 5.7509193 -1.2105985 1.4339405 -4.1266766 2.7435067 -4.4620104 10.85262 -2.1090639 -3.6477754 0.89226633 -4.204834 2.564708 -3.025631 -4.333939 3.2187 -1.3787544 4.371694 -1.4993336 2.7130675 8.663892 4.526401 1.4083855 2.6965036 -5.8881593 5.832636 3.9132633 2.2161508 2.919529 0.73319584 5.121347 -0.2505783 8.018854 4.336786 5.626582 -0.2343106 -4.0948176 1.1135068 -16.168028 -4.4631734 2.4288628 -3.801738 -6.1881843 -0.82826054 -8.381232 2.351649 -3.397612 -2.0275767 2.4150896 1.9422582 3.5782526 0.3320428 1.908859 4.4293547 1.8409225 -1.8541521 -2.0471013 1.9401479 -10.157394 -8.7245245 0.48539478 3.3691404 -1.3430386 5.3594766 -2.800771 -3.6721435 -5.418939 8.318205 3.256556 4.663387 4.3234005 2.401526 6.534872 2.2717154 -11.28969 -5.626518 -4.4037323 -4.7830443 -2.23347 -1.4714587 3.9715414 -2.9318516 -3.6739979 0.12259555 1.8769993 4.0590286 2.98244 0.41098508 2.4153483 4.5172043 1.9152334 14.278586 0.692797 5.5956554 -0.93405944 -3.420377 3.0374336 0.52770513 -4.623405 0.57625973 2.3483741 3.216041 -7.220433 -6.3498178 -6.4142346 2.2699938 -3.0031247 4.0195084 -0.87792325 8.800767 -3.8724535 2.6422496 -7.918341 0.6570963 -0.6349278 1.1931869 -0.05379381	8-aza-cAMP is a nucleoside 3',5'-cyclic phosphate that is cAMP in which the methine (C-H) group at position 8 on the purine fragment is replaced by nitrogen. It is a member of triazolopyrimidines and a nucleoside 3',5'-cyclic phosphate. It derives from an 8-azaguanine.
2381	5.247217 6.213551 -0.33458498 -1.3738773 -2.2897127 -2.5169487 -8.485049 4.4265323 -5.3487806 8.77017 3.0195124 -2.6682794 -0.72480017 7.6650248 1.0233054 0.7370139 9.120201 1.5368589 -5.5052648 4.0131025 -6.292718 0.13999215 -6.239319 -6.1719623 -3.2429457 0.78313184 0.84398067 11.126981 -2.4239311 -3.1432939 -0.6922801 1.1669863 1.4288542 5.1014442 4.8851748 -1.1719358 4.6614556 3.0178282 -2.6302102 -1.0479254 -6.3410115 -0.24671715 9.395408 -0.8164358 -3.4592586 -1.4971092 5.8391976 -4.3962474 -2.450174 1.4583044 6.2253466 -1.4736599 4.4656134 -2.8937538 -1.6347306 2.8455794 -2.1321967 -0.656834 -5.0699706 -1.3494669 5.8641453 -4.1898894 -1.5341787 7.8200436 0.4058783 1.3502958 -2.6361783 1.1404941 2.241141 -1.2609706 -1.9893509 4.5363216 -3.3605185 1.2969625 1.1364279 -1.405304 0.91724277 9.471761 3.9357889 4.606781 -2.9387798 -2.3607264 2.5223398 4.396309 0.93676794 -6.4289637 5.2786336 -2.775773 11.48061 -3.2050717 1.391865 -4.5135326 -1.4547586 1.678225 -3.333968 4.673884 -4.63633 -1.0054418 -4.958277 0.5586801 -1.1287024 -3.7352462 -6.1187205 -1.4103937 4.320541 3.3345046 -1.9542091 -2.5533965 -1.2478809 5.3741183 -2.944327 -2.4213853 -0.40333113 -1.9240022 7.932828 -5.490383 0.46996695 1.2057501 4.7865868 4.9863477 -0.29272795 0.34106937 -5.800862 -0.3646937 6.2497463 -8.720803 7.7761455 4.8381453 0.9250613 5.9238563 5.2065883 1.6806965 -10.937918 6.627989 7.5290956 2.5254712 0.9777392 -0.24395207 0.28644785 3.9319537 -2.4228013 0.80727863 3.848227 5.575017 6.902631 -3.5910861 -5.2234993 6.9254227 -5.7078786 4.0018353 4.3555083 -4.892119 -6.6374617 1.659373 -2.0147486 -0.5004743 2.8022037 2.8526604 4.4623957 -3.3365822 -3.5798752 -1.3256558 -9.4444 -4.2243447 -3.461409 -3.7720487 11.26686 5.847122 -3.745329 -3.8811681 -2.3815215 0.18647023 4.310066 -1.0774747 2.5090604 -3.03933 0.49070776 2.5177789 -6.587304 1.6392331 6.7560406 0.7944699 -3.9255307 1.096031 4.8052416 -0.6503643 -2.2492921 0.56310576 -3.103551 1.7127367 7.715169 0.7336527 2.1109664 -2.5225253 -3.4744573 2.179741 1.5835775 -1.3063147 0.19241408 4.7428546 4.980189 -5.5037093 2.7348108 3.6587684 3.5845578 3.6474812 2.5377126 -3.4828763 2.4181113 5.6972547 2.0326114 2.461119 -0.78692925 0.5378173 4.0869527 0.9030649 -1.3715101 -3.1203938 -1.1149793 -1.9173198 5.5647874 -8.282914 -4.0486937 -5.19107 -6.1034493 -4.6233025 -1.8128554 -1.8154987 1.247428 0.9686806 -0.279496 2.1663709 4.6362295 0.78652465 -1.1222899 2.9847734 1.4767385 0.9623585 -0.6709169 -4.5027204 -2.487012 -6.0981607 -6.05715 0.53638077 -4.030896 -1.1865724 1.9776721 0.26217413 -7.269917 -0.9318769 4.956642 6.4666514 6.162232 0.45850074 -2.1321018 3.626042 4.4043717 -7.687299 -1.699775 -4.2507625 -5.4413176 2.634839 -5.5390315 0.9805411 -5.697476 -4.14664 -1.7156448 -3.680498 3.8614225 6.186946 -0.21312682 -0.8888047 -1.1093278 4.0205927 10.831493 -4.7602887 -3.2739403 -0.5376285 -4.8269477 -3.2474973 -7.9859653 -6.2332625 -6.618277 1.4372153 1.6620727 -5.377111 -1.278166 -4.227252 3.3280914 2.4353113 -0.25349104 0.08447884 9.148325 -1.2007893 0.3991084 -7.818061 2.628069 0.88861907 -0.9806951 4.2085524	Biperiden is a member of the class of piperidines that is N-propylpiperidine in which the methyl hydrogens have been replaced by hydroxy, phenyl, and 5-norbornen-2-yl groups. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has a role as a muscarinic antagonist, a parasympatholytic, an antiparkinson drug, an antidyskinesia agent and an antidote to sarin poisoning. It is a member of piperidines, a tertiary amino compound and a tertiary alcohol.
71627272	10.984768 21.656557 8.248758 -14.221268 8.667333 -26.788826 -6.9387026 20.912424 -0.27235332 16.105547 22.65128 -20.189709 0.56219286 3.9240646 4.209161 -14.453832 3.1673443 5.2418795 -37.27818 10.177117 -24.970995 -19.924448 -17.194939 -28.55689 -18.806957 15.242499 4.893211 24.616621 -13.763786 -18.879738 -0.060303673 -6.3737435 1.4906503 19.76531 25.351034 13.259179 -0.92806196 31.036139 -2.218745 11.51717 -14.643754 -10.3252735 -4.5284014 -9.528707 -24.77019 1.357649 5.0694737 1.9643438 -4.7204103 11.853215 28.361647 2.383057 18.265049 14.9606695 21.724073 -13.229675 3.7411785 -3.240833 -7.6149693 -14.268121 3.635378 -20.530453 8.588745 23.932276 4.279432 -0.038575802 5.88138 0.35692152 8.255237 -1.9856533 0.4288078 3.768355 -22.640772 12.785542 -4.0270276 3.119188 -18.659147 12.431504 7.51434 6.692372 -14.827102 -11.896519 -0.60277855 14.078629 4.298906 -2.4398968 14.411058 10.318753 25.954504 -14.268197 -1.147717 6.1785083 12.115525 0.9743749 -7.330586 -1.7903222 15.709495 -2.2562249 10.569954 11.8258 14.704731 13.24821 -14.415881 -1.1078719 -11.143121 2.9416401 3.618959 -0.8171611 11.916769 29.174692 -22.100101 1.9841301 -19.170326 -4.71091 16.71341 -0.8159919 -5.080584 3.8933535 19.906425 21.859898 30.625792 0.3064953 -29.4141 -1.0210867 15.515578 -37.151012 33.39035 24.95513 -0.7275265 25.767965 22.778934 -8.567237 -19.928032 21.31232 29.305641 -1.0870932 13.574705 1.9395092 36.697163 14.052065 -6.4656873 -4.3832817 4.8618627 20.117603 35.347507 -35.624886 -9.60901 36.076435 -28.719145 2.9108784 16.925062 1.1509612 -26.790045 3.9481368 -10.724989 8.029103 20.93114 28.927326 34.82056 -10.580652 -21.180359 5.4579697 -24.628464 -17.340738 17.294695 -9.772128 29.694252 21.199183 -21.566677 5.8140473 10.285029 20.13552 8.372331 -6.002934 -0.99641204 -7.492975 34.492905 12.893403 -10.62191 -17.569399 2.6204565 1.0270398 -10.787333 -2.4669518 17.683584 4.713366 -5.012723 -2.8457353 8.17236 8.254778 15.481201 23.893682 -1.0763679 -3.1773822 -7.6576552 6.5964284 3.4836297 2.2959085 2.873165 0.40509033 -15.173837 -11.266324 13.83569 19.530983 3.8967433 -4.7304773 3.8185973 -3.2587743 13.055684 12.263605 -2.9092536 2.2171147 6.2675824 -5.868875 -0.16938713 8.316926 -10.459756 5.0943217 20.17542 -3.8232856 -5.680017 -1.9559212 -14.084807 10.85942 -32.80659 -7.513577 -8.514304 -1.4272707 -4.909681 5.763118 -2.3305745 14.850563 -10.448221 -10.464636 1.7237759 1.6545368 28.116484 -5.0000143 -5.551397 -3.1295953 5.9944367 -4.1314077 2.0196645 -9.671647 14.839669 3.9492753 5.8919497 -8.4010105 -7.0665603 7.490635 18.642065 5.8340344 4.866309 2.125999 -1.3606468 4.899126 10.5322485 -26.237076 -11.610529 -9.016161 0.2872239 -12.836567 -3.730898 -7.6607156 11.759592 -4.048552 6.85559 -3.0202484 16.85282 -8.705505 -5.7151775 1.699912 15.180516 1.839994 20.138947 15.54941 -4.255234 -16.252247 8.202372 -1.183466 -2.8188138 -7.7510138 -12.770652 -2.2035472 20.579351 -3.4501743 1.4105293 -8.143626 13.07412 1.8086014 23.3519 3.487983 18.318417 -5.3886137 7.711942 -21.69635 2.8223386 8.632796 9.381887 12.069244	Trans-2-tetracosenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-tetracosenoyl-CoA. It is a conjugate base of a trans-2-tetracosenoyl-CoA.
4184	0.649467 5.9639735 -3.1848452 -1.947949 -0.34837782 -5.4257073 -8.969647 2.2333694 -4.2450323 2.002877 3.843023 -5.26329 -1.3059851 8.901678 2.1701756 0.09598562 4.9687467 2.3019657 -3.631884 4.5401917 -4.7595377 2.8658228 -4.1629443 -6.0432587 0.5134665 -0.42283472 -1.231968 8.917299 -2.5509694 -2.6738548 -0.036768198 -1.0957003 2.1687808 2.832187 0.14516206 1.2230529 3.7503269 1.2338622 -2.44987 -1.7442648 -2.846887 1.4145974 4.890647 -1.6067371 -1.257969 -3.2706406 6.124169 -5.08799 0.89816797 -0.29605156 4.194048 -1.8143327 2.1491988 -0.52723813 -5.008856 -0.4089762 -3.116974 -2.7156556 -5.4240594 -0.84791756 1.1240288 0.6905673 -2.7372339 3.4808512 -0.29927224 1.0172929 -3.3953009 0.8331299 -2.2158601 2.5876844 -1.0785061 2.4933405 -0.21923447 -0.986494 0.84018874 -2.7140708 -2.6575208 7.4229994 7.026992 6.3521094 1.494962 -3.131997 0.8399333 3.8227377 -1.3262513 -4.3379354 3.2745905 -4.5651746 9.464672 -4.76898 -0.51508677 -5.7143364 -1.6647954 0.25566405 -2.275921 4.781755 -4.701752 0.24285826 -5.89523 0.7939545 -2.883173 -5.738254 -5.569331 -0.5997809 4.1962094 2.177313 -0.345295 -5.048222 -0.86578405 3.1240113 -0.7423775 -3.7231612 -2.1087644 -3.0149395 9.880917 -6.2228622 2.141879 2.6233702 3.3951857 4.8715663 -0.72578853 -0.036061835 -3.8556736 1.961058 8.239482 -7.0408936 5.1453743 5.398511 1.0144628 2.8589633 3.5060763 0.0662648 -8.833492 2.9084258 6.7543073 3.4096165 0.46952382 -2.5171084 -0.5452317 4.469692 -2.372518 0.2390481 2.6542804 3.6587162 7.1239896 -2.1824777 -3.4260097 3.08036 -4.7870765 2.6349058 6.961168 -5.5521297 -9.010169 0.25463068 -2.327937 -1.2764428 1.852577 -0.09504795 1.5725946 -5.8287277 -2.2906783 -1.0166214 -8.159444 -2.8790662 0.22674708 -4.0805573 9.459077 3.6311078 -2.5441163 -4.842682 -2.9231658 -2.2327726 6.738773 -0.97283745 2.736021 -2.8586354 0.15044388 3.0655265 -6.65947 2.2057836 7.0117555 1.2506535 -4.078707 -1.8759819 4.5358853 -1.7795234 -3.8169422 2.9829879 -3.1991937 2.5567644 7.349646 -3.7768269 0.7573888 -2.294642 -5.739711 -0.60796463 2.005712 -0.9654114 0.26019633 2.055469 6.511638 -7.793177 1.469149 0.4076754 2.9983075 3.3830724 2.4951441 -3.1876214 3.541411 3.7455847 0.75072783 4.8050456 1.0065255 2.7499063 4.5830135 1.5934651 0.55733716 -1.2415593 -4.9465437 -2.1217492 6.2755203 -10.694685 -4.280197 -6.2192454 -6.0397186 -2.265132 3.924855 -4.1624155 0.051597252 -1.6106206 1.7347283 5.093716 3.8877914 -0.49010336 -0.22106367 0.8440322 -2.9955597 1.3369125 0.381259 -1.4828548 -1.0729674 -8.853275 -6.4961815 0.9220525 -3.7709813 -3.0256093 3.1069891 1.4125003 -5.201132 0.78124094 4.5590396 8.17403 5.5239964 -1.4212438 -4.0411143 0.83845836 4.748264 -5.3538613 -0.11470924 -6.3169956 -2.6019487 -1.2187681 -6.5934477 2.3754587 -8.718163 -2.342977 -3.662866 0.4696534 1.6871715 5.7754807 1.2120843 -3.3399239 -0.3929508 8.810157 10.105633 -6.0967436 1.3289231 2.9394763 -5.284197 -3.5651736 -9.839662 -5.559181 -6.671455 5.1382785 2.446311 -4.373668 2.5637321 -0.724522 3.9613538 -0.62357086 0.61944354 0.057993308 9.447706 -2.8952308 1.4802802 -5.5544276 1.2562107 -0.8762725 0.5604408 4.4782944	Mianserin is a dibenzoazepine (specifically 1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine) methyl-substituted on N-2. Closely related to (and now mostly superseded by) the tetracyclic antidepressant mirtazapinean, it is an atypical antidepressant used in the treatment of depression throughout Europe and elsewhere. It has a role as an antidepressant, a histamine agonist, a sedative, an alpha-adrenergic antagonist, an adrenergic uptake inhibitor, a serotonergic antagonist, a H1-receptor antagonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor.
53356683	7.598711 14.784784 -9.038651 -9.731464 -8.970701 -0.99894065 -16.398888 4.316451 -3.619263 8.853665 13.5416765 -16.811012 5.732192 33.80622 6.9614973 -10.223683 18.607405 -0.93969166 -17.822306 5.4161463 -6.3824897 -8.818578 -3.2959502 -10.659086 -10.714094 3.7498171 -2.6643493 17.324167 -6.4892683 -5.623481 -4.848779 3.5162945 5.2227926 12.9791155 7.85768 5.83315 1.8781061 10.603179 -0.65210944 -0.89056665 0.004872054 -4.865221 2.4548845 -15.78933 -1.1685047 -6.451291 7.5893836 -11.557326 -0.27991384 5.369412 10.213714 -4.515092 9.408114 14.690094 4.857416 13.2781105 -2.87218 -3.7331827 -4.851721 2.0930393 6.6561823 -7.2097583 -10.938451 12.737259 -2.2991457 -4.545223 1.4221013 9.435568 1.7901838 -0.8122083 7.7543306 1.5309811 -14.683738 -5.707891 -2.5167284 -1.5283909 -7.5361395 16.175478 19.27753 13.672249 3.5486002 -9.217603 5.025141 7.541202 2.2497 -0.37133673 -2.4717925 -0.027054071 11.421502 -11.593465 -11.2680025 -2.492685 2.9821467 -4.5416574 -2.6987877 7.0688934 3.2764897 3.1652918 -5.860913 5.8455186 4.565154 -25.407333 -14.946029 -6.565749 -0.7505864 5.424793 5.706345 -9.079196 4.6222963 2.7244408 -6.930688 3.2688894 -12.569836 -8.039213 6.1827846 -6.4446344 1.5747259 -7.9620337 6.954367 15.286857 13.959607 -5.8142414 -8.823595 -6.029263 11.104346 -15.044922 14.631924 0.6752318 -6.468373 8.774701 6.034387 -11.387767 -16.030361 -5.531694 22.278093 8.702652 3.2427511 0.9938065 16.16912 12.174851 -11.487083 -5.249363 -6.672413 11.037424 6.637551 -14.124375 -6.1577992 3.1653545 -15.729166 4.031785 1.6835755 -5.610367 -32.122845 4.341007 -4.3778977 -2.81371 6.0844784 12.164438 6.5615935 -14.798313 -1.0410211 7.8103456 -4.655724 -9.965598 5.796661 -0.82866895 6.9063654 8.233719 4.8770247 -0.47974366 -4.203878 0.9297502 5.727545 -4.866019 3.8109698 -6.0800114 9.102959 2.8682952 2.5678263 9.801581 8.187526 -1.6661035 -9.656446 -9.201343 13.944372 -8.318274 -22.255356 11.021109 6.635539 3.7047274 22.017866 7.4864297 -1.6467798 -6.628715 -4.110256 0.2639497 6.118202 -10.499514 3.9007301 -3.644734 -1.4845033 -7.4098973 6.5476675 6.387469 -9.043837 -1.158669 -1.9194266 -9.479681 12.163267 4.117276 -2.3038123 19.982065 8.725232 0.44021714 14.551684 -0.41769022 3.2683454 2.618384 0.42287403 2.6692367 5.7198505 -16.007738 -12.158511 0.98917246 -16.980812 -3.6972303 14.546962 -14.27268 6.2651386 -10.394636 3.1581118 11.169912 9.938423 -20.496212 5.8819633 3.031611 9.075138 -0.060564294 7.0839334 -4.6743445 6.0341306 -7.1174374 -8.5430355 -2.904477 -4.541411 -5.186636 5.7500386 5.038483 -1.7535186 -0.6519887 6.3757076 10.188856 3.8761954 4.0092783 -3.1945782 4.179513 15.768126 -6.472661 1.3862054 -17.693619 -1.0002221 -7.6978297 -11.98366 7.2047834 -14.682287 8.357953 1.9748833 -1.3996823 -1.2268817 4.3426433 -4.8701673 5.307697 12.031426 16.315023 8.032811 -9.043856 8.19792 14.343497 -0.4776382 -11.038567 -20.46386 -7.056368 -10.659721 6.101472 5.520398 -5.5095143 -1.8966677 -4.1384015 11.588748 -6.076237 3.5253592 2.7311003 16.086159 -2.6979306 1.2869747 -9.586027 6.21247 6.635522 0.7679156 7.0555506	Cis-heme d hydroxychlorin gamma-spirolactone(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of cis-heme d hydroxychlorin gamma-spirolactone. It is a conjugate base of a cis-heme d hydroxychlorin gamma-spirolactone.
70678588	8.946702 14.2653265 -3.0722032 -14.175794 -12.055656 -12.428917 -11.376677 10.961171 -3.9843135 13.748412 10.355508 -19.866964 2.513031 12.502234 0.22982794 -18.605177 10.943972 -0.16743755 -17.517815 3.7744176 -13.295657 -20.109455 -15.140766 -16.813759 -8.477184 16.33695 5.403737 20.40583 -6.275996 -21.533344 -14.0389805 -11.69348 4.5883307 17.71292 9.332815 6.5659437 -2.0313823 18.853289 0.63816756 18.425774 -10.855452 -8.558564 10.525052 -12.404051 -13.968419 2.8461177 2.9092865 -7.24405 -8.922723 3.8095317 16.124205 -5.696918 14.310597 19.464294 11.116057 10.180706 7.5711813 -9.987351 -7.657974 -0.49240607 12.6820545 -10.705066 -9.373273 10.883648 -3.502637 -4.037917 7.553668 10.523127 6.041815 -5.5269504 7.692693 6.9472713 -22.11183 -9.629653 -6.961263 -7.280229 -5.824944 6.657835 9.35903 13.712823 0.5273946 -20.162992 -1.755201 8.817542 5.500519 0.76754725 -0.121275336 12.006568 3.5176828 -8.204253 -9.120184 9.224525 4.1110883 -3.8947084 -8.385199 11.199023 6.5623264 -1.1388656 -6.967785 -2.608215 7.668647 -21.13968 -18.126905 -10.070293 -5.789591 2.5741973 5.0756187 -14.763713 1.296126 14.379372 -7.3077765 5.349053 -18.575546 -6.5631933 10.271673 -2.0861926 10.931401 -10.834195 7.4576154 16.683657 18.681406 -9.04841 -12.468869 -7.3857408 3.474453 -20.116007 18.116066 9.428647 -0.52739674 12.391813 15.8861265 -11.26717 -14.342404 -0.27144584 22.62062 9.631448 7.7877235 3.7804134 34.542664 12.4338455 -9.791046 -2.205631 -3.1787124 16.816713 12.770333 -21.466183 -6.246026 10.843536 -9.39011 6.879672 2.9839356 -0.43873635 -32.862103 -6.7910275 -6.2790203 -1.5304738 21.809662 15.813289 14.889337 -11.364497 -19.266617 11.87695 -6.084702 -15.95751 3.8996127 -17.027754 13.521816 10.5187 -10.438769 7.4841976 -2.5599027 2.287309 8.248025 3.1426342 3.6642652 -8.049966 11.3014765 13.181758 1.3637414 -3.705098 15.748881 -1.4972109 -14.905886 -6.0365777 11.669582 -6.957712 -22.161621 18.429865 6.4173923 12.118645 27.261414 21.744997 -0.5543697 -3.1364238 -12.763842 4.547164 11.522101 2.513497 5.543111 -8.337687 -15.837498 -8.529949 7.8163404 19.06751 -10.50942 -3.8861609 8.349301 -1.9472524 9.883323 11.721983 -3.6347294 16.02698 8.656335 -8.54875 20.031645 -5.8724356 -13.088503 -7.6397157 6.2254944 7.5938115 9.629351 -11.17311 -14.593379 11.850053 -27.161964 -8.239207 13.861203 -5.8025913 -4.3371563 -10.027174 2.7435496 9.618713 -4.8319345 -22.10921 11.609598 6.176457 22.020285 -6.7870703 5.0518103 -3.5806458 11.176376 -0.92008126 -16.862642 0.53046966 -0.6304616 -16.327171 7.410867 12.624906 -3.949611 -3.4771905 22.670156 8.4071455 -8.706211 6.8180737 -1.5800878 6.866119 21.991194 -8.908343 -0.95518076 -22.019932 5.5363107 -18.822805 -4.9871473 7.772447 -7.8808627 10.339284 1.10686 -4.144159 8.381531 -6.0759015 -11.247229 13.403548 22.611298 24.269176 11.92605 -3.2803454 7.4650745 5.745427 -11.614863 -12.866532 -14.868323 -4.5832987 -5.982237 -8.1606655 13.462184 -7.212262 -1.1313004 -0.39910966 14.902114 -9.083979 24.360498 4.6487994 19.20949 -2.1252732 -1.5518594 -18.263124 8.601255 4.610165 15.688471 13.758051	Cobalt-precorrin-3(8-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-3; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-3.
53356673	7.6731396 12.522039 -5.734183 -13.094933 -9.154752 -8.13227 -14.360313 7.2114224 -2.7716408 8.859403 16.35645 -20.134838 3.5243578 24.546967 5.60182 -14.942746 13.629422 -0.2604522 -19.080011 3.8381128 -8.09227 -13.228672 -2.3155324 -13.254885 -7.7976117 6.802587 0.6004437 17.9571 -7.80513 -12.381271 -9.034309 -1.8937281 6.714271 13.95517 6.9337387 6.5343366 0.52038664 12.648803 1.6952804 6.6239653 -2.9070086 -4.0973845 0.51969045 -16.443394 -4.715163 -0.35993993 7.555594 -11.104139 -2.7073212 4.0176764 12.78979 -3.4792185 9.239622 17.28816 6.5353746 11.500683 -1.7233417 -7.467391 -6.4003124 0.21184355 8.354726 -5.7011113 -9.320146 7.630913 -6.138437 -4.294424 5.181146 11.066535 1.7210858 0.0650405 8.9109535 2.0451183 -17.67795 -6.6071777 -7.491883 -4.687061 -7.2872458 10.007154 15.4869 14.093752 2.7992435 -13.773072 -1.0011569 4.8952293 2.704733 0.85177946 -6.4502273 5.804603 5.822381 -8.715991 -10.723531 -2.611793 2.8934562 -3.8813622 -3.2637362 6.869105 5.6841207 1.7585121 -8.8866825 4.169545 4.3911796 -22.924858 -14.499312 -7.3443937 -4.119995 3.0818183 5.6664824 -10.727531 4.008956 5.0444164 -7.1790423 3.8729947 -14.452783 -8.716906 9.709229 -4.4092593 6.093272 -5.88848 6.1151485 16.756977 17.734062 -10.963474 -8.170303 -6.3963943 9.194779 -15.0498705 18.065311 5.99686 -5.202537 8.082377 8.994587 -10.7645855 -14.393416 -3.3871195 21.375204 10.954753 2.8803327 -0.983247 19.407324 12.194199 -10.145564 -4.126381 -6.7429705 11.693536 10.770424 -17.57144 -6.623122 4.690114 -11.8841095 2.8563297 4.840923 -4.541487 -30.06719 -0.8208923 -5.814571 -1.2235479 10.383522 10.138871 8.121368 -12.641504 -6.5721664 8.081658 -3.114569 -11.223321 8.616019 -8.439434 9.768082 9.47498 -1.229026 0.9137287 -1.8081206 3.1184194 7.427318 -1.2294012 3.666289 -6.7775664 10.640291 5.5627832 1.3887161 2.6577876 12.594002 -3.444609 -12.537468 -8.570475 11.0256605 -6.7141685 -22.58153 14.717622 4.8853307 5.6308064 23.921614 10.897882 -1.0982363 -4.034949 -6.963501 0.38910615 7.271871 -7.5208664 2.0247512 -6.661071 -6.563258 -8.043531 4.9252057 10.438032 -9.56506 -1.4759576 1.9082938 -6.439327 13.37488 5.497386 -5.024589 19.005342 8.972422 1.0451825 16.942436 -1.2617128 -2.7162466 0.83138394 0.9767386 3.6647406 5.8323693 -13.689998 -15.604726 2.5276055 -17.50017 -3.596535 15.268928 -12.59675 4.487458 -10.412874 4.2039604 14.449355 1.907103 -20.558338 5.128457 3.3358965 11.390419 -3.2118208 5.2797427 -2.7068088 8.174779 -5.639707 -12.1070175 -0.9236761 -1.960809 -7.780055 7.0022426 8.925094 -3.2411842 -1.8499552 10.6836815 10.032816 0.52076083 3.4980896 -5.9134617 3.7375293 17.108126 -5.5703735 3.5845015 -21.134253 3.5132017 -14.290101 -9.16365 9.39094 -10.283804 10.47563 0.96096694 0.38698608 0.12341906 -1.2840501 -3.1952035 6.6588416 18.023252 20.864662 10.655511 -4.9778223 8.326766 10.881541 -5.104295 -8.826548 -16.9965 -4.164489 -7.815879 1.7839366 7.2279687 -2.933691 3.1669486 -1.8335128 10.1540165 -7.040609 12.051162 3.6948905 13.699921 -4.7555885 0.9838936 -11.359275 4.9195733 7.995721 7.9230666 8.004153	Ferroheme d1(4-) is a cyclic tetrapyrrole anion arising from deprotonation of the four carboxy groups of ferroheme d1; major species at pH 7.3. It is a cyclic tetrapyrrole anion and a tetracarboxylic acid anion. It is a conjugate base of a ferroheme d1.
3707	-2.8273933 5.411247 -4.700948 -0.49347147 1.3563371 -6.5708475 -5.7401996 2.4933133 -4.4487753 1.7652545 4.218313 -5.856954 2.0089254 9.317402 5.1830077 -2.684476 3.7681782 1.3073697 -10.300721 4.89183 -4.391304 -1.2067599 1.3031017 -4.671508 0.21239549 -3.0990398 -0.9508345 5.783512 -2.7922432 -4.1081014 -4.754475 -0.60817856 4.0786242 3.2054086 -0.1317431 5.481618 1.5760691 3.0668192 0.18645254 0.13310176 0.24409029 2.2548947 -0.010205805 -4.0729876 -1.0437319 -1.3769925 8.529328 -3.3374815 -0.52294207 1.9283484 5.327275 -0.03150226 2.404975 3.961101 -2.949095 -2.111739 -4.688884 -6.1977763 -6.124048 0.013784792 -1.1916312 2.2081125 -0.5091589 0.82251203 -3.0115504 3.659304 -3.138122 3.0238988 -2.5011885 2.3923762 1.6519821 2.5474372 -2.6047676 -0.98950714 -1.9456286 -2.761393 -4.0492287 6.482545 7.45102 10.215795 2.7378798 -4.6560793 0.89832866 1.9132929 -4.8337812 -0.9447391 2.3213925 -2.4918637 5.0417128 -1.1681654 -1.5438813 -4.6606874 -1.1390532 1.6548154 1.0511088 3.0950732 -1.6406177 -1.4252839 -7.0533366 0.68979746 -3.8205805 -3.884668 -7.077607 -3.0399513 6.456667 -0.062401548 2.899775 -4.121818 0.58513236 0.11093429 -3.0353444 -4.7489204 -5.092938 -2.0827854 8.210668 -4.9106092 5.173317 -0.55075943 0.33588317 7.6650443 2.3985069 -1.4386394 -8.672062 -3.0236278 9.413581 -5.1459217 4.407342 4.1510763 1.2578223 2.8121302 6.6706347 -1.3851423 -8.497489 1.5497496 7.36357 2.4096277 -2.9094765 -8.387482 0.66368014 7.652277 -3.9472315 -2.134 0.6710984 5.8468904 10.9239855 -2.271811 -1.1600609 1.0289426 -7.134875 2.0704155 9.398022 -3.6952026 -16.113613 1.5362371 -1.3655773 -1.4635534 5.039132 -1.1132048 -0.7444756 -8.925697 0.14073673 1.162934 -4.4522676 -3.4759045 5.9614167 -4.624219 9.390677 3.7083097 -1.8441095 -5.0710387 -3.4795408 -2.0104628 6.6472526 -2.809145 4.503094 -3.1488626 4.3620353 -1.4649742 -4.180091 0.6757662 8.65859 -1.7226235 -3.786926 -2.4372673 5.2973547 -2.5964203 -8.896519 4.339121 -0.9418384 -1.660351 9.983887 -0.9806814 -0.6778687 -2.9425693 -8.160237 -0.3280233 6.3036065 -2.147781 -2.4353259 -2.5637195 1.5101244 -12.661172 3.651033 2.367962 1.225888 2.7113392 1.1163809 -2.3229098 8.141124 2.3610783 -1.7348776 11.392942 2.0540326 1.7091844 7.972121 0.9134099 -1.3397264 4.0572453 -3.1445684 -3.1888688 1.0007478 -10.956786 -4.2684603 -4.8966002 -8.587373 -0.18883795 7.410759 -5.61401 3.2370286 -4.8582644 1.9157994 7.3557215 3.176602 -0.54663587 -3.672886 -0.36771405 -2.419904 -0.055955745 2.3456519 -1.3363477 2.7901359 -7.9989486 -4.253007 -0.46896133 -1.0569621 -3.635428 4.648765 0.25234485 -2.492793 4.9801965 3.1249301 5.309963 3.770187 0.24809016 -4.8613834 0.08889577 3.7203708 -6.048167 1.8224179 -5.9182024 0.55869114 -4.2040014 -8.84707 3.325877 -9.080116 0.42239147 -2.159823 1.3743356 1.602111 4.525439 3.0697103 -1.5024922 0.6030793 10.478809 9.480331 -4.5568857 5.315864 6.246391 1.174336 -3.3154457 -8.812449 -9.628992 -6.088322 6.7409496 4.6749973 -5.034738 4.719445 0.21736157 6.779646 -0.7296242 0.9200711 1.1998825 7.7839537 -3.4393857 2.674327 -1.4580255 1.4441663 2.0024614 3.1123195 3.4294403	Indirubin-3'-monoxime is a member of the class of biindoles that is indirubin in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an osteogenesis regulator, a neuroprotective agent and an anti-obesity agent. It is a member of oxindoles, a bisindole, a ring assembly, a ketoxime and an alkaloid.
91972247	4.964339 17.039751 4.619137 -2.7110848 4.020815 -25.020025 -3.724021 11.291517 13.019287 8.195817 7.9839725 -12.1105175 -6.262361 10.769973 5.497554 -6.978602 4.5325866 -3.2786553 -28.435781 11.039966 -13.848503 -14.940493 -17.795942 -7.3334494 -13.835279 3.7202806 -1.1385953 11.547626 -1.7740691 -12.956914 0.28505245 -1.319527 3.560089 9.350584 19.520988 0.40717125 0.26655322 14.405806 3.513274 -0.52839 -13.490015 3.9631598 -2.5661561 -4.430994 -11.127319 0.8312932 3.7509804 2.6313608 -1.5485032 10.322015 16.065392 -4.4580164 11.524959 7.6953597 16.369701 -3.832501 -2.6889591 -1.3983516 -9.924684 -6.431359 4.399578 -8.4453945 3.5431218 7.3919067 -6.4842167 0.3112096 5.5130577 2.1668074 5.0378766 -2.0216508 2.0451005 5.1650944 -14.776395 4.4564404 -2.186416 -0.96572757 -18.059917 11.251438 2.2394147 5.431947 -5.794978 -10.308878 -1.9560837 4.3285837 0.4131608 -0.056194566 12.412099 7.108705 9.553957 -8.260972 -3.420535 -1.5253251 3.0723767 0.29070467 -6.829987 -1.8355556 13.191 -1.2835717 2.4825468 -3.073845 8.0581255 2.0151575 -14.959057 -0.89696467 2.6223476 -0.45215425 4.6610656 -4.013041 5.0067263 12.322483 -10.991188 1.4954298 -3.5747101 -3.1586711 17.572376 -2.811406 -1.5668039 0.6749393 16.21175 9.090381 16.881805 -2.1940453 -22.040854 -2.0770109 10.35976 -20.782639 25.075209 12.396419 -4.9289875 13.806014 5.5789413 3.0080054 -15.077339 16.597725 26.227547 4.8012595 9.194679 -2.5232592 20.483416 15.474895 -0.49516177 -3.19326 3.2410073 10.494562 24.49619 -12.304364 -4.573664 22.63254 -18.0344 2.3926334 14.108814 3.3576267 -21.517723 -1.3668956 -2.2398372 6.2199383 20.074528 15.944109 19.994497 -7.0021806 -15.144218 1.8446565 -16.901676 -5.7125425 6.287814 -12.239787 30.386108 9.118828 -12.865462 -0.3660099 8.456401 7.5003676 12.063316 -6.135922 -0.1718486 -2.723453 14.523539 6.8547444 5.650097 -0.24554402 -4.492942 1.5446695 -7.0359426 -4.5246615 8.325331 -3.4201043 -0.26142508 -4.8284717 1.3457941 -3.3560994 14.496027 8.427801 1.4652938 1.9755675 -6.132822 4.3244944 0.7091773 -3.3625073 -2.8276827 -1.0522748 -5.0920978 -6.709641 9.335773 16.571379 6.6968064 3.1540878 1.2179123 -3.6552196 8.576919 13.032096 1.9028512 0.54198986 -4.317033 4.1438603 -3.887753 9.507806 -0.24246362 4.0223603 9.275715 -3.981277 -2.7447124 -12.281029 -7.0074797 7.454345 -10.362446 -11.727943 -5.288931 -2.8844967 3.8912723 -2.6917033 -0.24191818 8.526592 -0.2512533 -2.0771399 -0.8075521 2.11362 17.005085 -3.5739655 -6.879655 -5.372905 1.5837164 -5.324763 -4.696709 -3.6100924 11.1014 -1.2843181 2.276421 -5.6316066 -2.034352 -3.9379406 8.03031 6.296893 0.94084525 1.292688 3.421253 11.713236 -0.22744459 -19.144238 -7.1510572 -2.5992749 -4.2942815 -6.6146145 2.4951315 0.43737832 3.8348246 -4.2154827 1.9504151 3.6616461 5.187562 -1.8436798 0.06373811 6.4689507 10.534938 -1.4331756 20.493284 9.404811 3.4292748 -11.922939 1.5463916 5.66304 3.6645834 -7.752643 -4.043757 -1.54404 9.26915 -11.81211 -1.4378351 -10.401692 7.34579 -3.5927012 10.905769 -1.41037 14.962103 -5.552948 4.694406 -12.850156 -5.051056 1.874507 4.8042665 6.6118565	2''-O-succinyl-ADP-D-ribose(3-) is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-succinyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-succinyl-ADP-D-ribose.
3032572	0.21376875 1.9095272 1.1525301 -3.1013055 0.14687303 -1.1659251 2.001166 2.8997686 -3.8657384 2.6939974 4.9409494 -2.868408 3.18608 -2.8554664 1.6985931 -3.225762 -1.1056702 -1.1666636 -3.0138414 5.067971 -4.5981884 -0.9915952 -5.1251264 -4.1683984 -2.0888247 2.5626929 2.9220726 1.215828 -1.0277977 -4.4168324 -0.06972666 -0.9661645 -1.8829551 4.7548976 2.5811157 1.0440668 0.69426835 3.7365425 0.56495965 1.9298556 -2.0183873 -1.0082288 -2.5374613 0.14542261 -2.734069 -0.07859153 1.1774877 -0.37452552 -3.7605376 2.1657624 4.3916907 -0.12071246 0.31268895 1.847709 3.0107074 -1.0440432 1.7671133 0.9633446 -0.7445895 -0.84368616 1.0012684 -0.69733447 3.5363598 3.5082612 -1.7747297 2.2531168 -0.3094775 -0.31490397 -0.4068148 -0.45347077 -1.0438112 2.0794425 -6.5526843 0.23860042 -2.340969 0.438703 -3.2617366 -1.9270616 0.890322 2.7815816 -1.5721883 -0.1446375 -1.8466053 4.0112734 1.4406866 -1.7578242 0.8970821 0.9212209 1.7670436 0.71436006 -0.6990565 1.9427463 -1.5496434 2.8711252 -0.32410154 0.12603024 1.2438813 -2.2145534 0.6043099 1.3079745 2.1680288 1.8233305 -0.6433746 0.8401871 -0.50479376 -1.5487468 1.4366409 -0.52785677 -1.6366705 5.7669907 -2.0544105 -1.3197762 -4.3010163 0.5305332 -1.7408495 -0.19287059 1.3920733 2.1497946 -1.9262098 3.2365956 2.0622983 -1.4145046 -0.74248576 0.69684124 1.52913 -4.10077 5.0473 1.9644017 0.69783497 3.7170563 5.708641 -2.2598605 -3.985457 4.4145904 0.9618264 -3.2160118 -1.1719506 -1.6053784 5.0037203 0.2062976 -1.7946393 0.09169161 2.5716553 1.6438147 2.5622306 -2.8563082 -1.5259727 2.8586323 -3.0402565 1.5850247 0.19955342 0.40109253 -2.162332 1.8051093 -0.8590912 -2.2476265 1.872397 1.1123105 2.5526235 -2.621323 -2.5836852 -2.6332474 -3.685443 -0.019611001 2.8347821 -2.5858438 4.1043687 3.384124 -2.4489458 0.045927614 -0.91701806 -0.24001905 0.54716384 0.6728975 0.047289856 -0.7218299 4.932232 3.3016438 -3.8340774 -3.2168615 2.8219543 -0.69043535 1.4165267 3.264521 2.546971 0.90742254 -1.6967869 0.74471897 -0.06662466 0.97394705 4.1135345 2.3677385 -1.7301188 -1.4188935 -0.9060669 0.32504404 2.647244 1.3470154 2.783508 0.77197075 0.10949984 -2.1888359 3.4974198 3.2066453 -1.1271753 -3.067446 1.0605826 0.6071636 0.3802514 2.3896954 -0.8053605 2.196156 2.469059 0.9428955 3.1638148 2.9217467 -3.6644318 2.9591212 1.1412601 0.8423306 1.8673007 -0.4408167 -1.6559378 0.91802543 -5.5631514 1.0226938 -0.2770568 1.0441962 -0.53866065 1.2723985 0.1333982 1.8847463 -3.9625795 -1.8909156 1.6418833 0.8031346 0.20023374 0.013708711 -0.6721305 0.9634303 4.6233807 -0.6617652 0.5661839 -2.4595082 -0.3977732 -0.7364413 0.2613319 -2.7285697 -3.254296 2.1643944 2.7770157 2.3312488 5.358454 3.083841 -1.1995795 0.91019887 1.5277652 -2.9934158 0.5316184 -0.24236345 0.07626863 -1.8785179 -1.8446555 -1.2540908 0.17484897 1.0831722 3.4507265 3.464263 3.9892313 -0.31768245 -1.5138369 -0.3423279 3.532679 0.7425375 2.8659627 -4.0174375 1.8054833 1.6367768 0.29652536 -1.0789185 0.06399578 -1.1665677 -3.30312 0.33357102 5.027377 -0.4111967 0.22482851 0.5739232 0.4922452 -0.8404329 4.1383934 -2.6875718 1.4807812 -2.6922712 -0.6714957 -4.186373 -0.925083 1.8361838 3.569488 0.13993989	Propylene 1,2-bis(dithiocarbamic acid) is a member of the class or dithiocarbamic acids resulting from the formal addition of a molecule of carbon disulfide to each of the nitrogens of propylenediamine. It derives from a propylenediamine. It is a conjugate acid of a propylene 1,2-bis(dithiocarbamate).
69275	0.20140703 5.0001416 0.53069067 -2.513851 1.3185027 -5.294406 -4.3306794 2.4405906 -1.7455027 2.4891086 4.7061234 -3.9213605 0.5915768 2.9119644 1.165023 -1.0934558 -0.7471967 0.36169732 -4.0138493 2.5829794 -3.859806 -2.8309586 -1.0144068 -4.296895 -1.4191792 -0.31412765 -0.26372322 3.4321778 -1.9577448 -1.9136101 -1.466176 -1.7602012 1.3883108 0.4331826 0.29057324 3.5124176 0.45418814 2.6722043 0.26290545 1.6119153 -2.0906835 -0.7183606 1.1860437 -0.7754896 -0.88034606 -0.11322905 4.3940787 -1.4413394 -2.126361 1.2773128 4.3042426 -0.47055757 1.7233434 2.1303444 -0.23383105 -1.6467438 -0.22196457 -1.935586 -3.4964683 0.49121296 -0.25022382 -0.13643833 -0.17525554 -0.28896588 0.5685124 2.2071884 0.73235095 0.8906164 -0.57539964 0.5649035 0.0982612 -0.73042786 0.9825023 1.5332904 -1.3703089 -2.3906257 -1.2125461 3.048685 4.199861 0.62297714 0.46989387 -3.8056555 -0.26035607 -0.9970243 0.68505466 -1.8957936 0.7229017 0.23338164 3.1414692 0.21385668 -0.2185114 -2.0135553 -0.17236874 0.352863 -0.14047794 0.52891463 1.672909 -1.0990789 -3.3875136 0.3124925 -1.0957884 0.09951025 -2.5093114 -1.5605711 -0.01922322 0.11793213 0.5527123 -2.5119786 2.697302 0.6100307 -3.897526 -1.7923788 -1.4469123 -1.3881956 2.4755392 -2.280248 -0.7025023 -0.052459292 0.47423658 2.9781651 1.8504455 0.014798991 -4.212026 -3.3314319 4.0761657 -2.3804126 2.4255412 3.82192 -0.12818831 0.6043562 0.56303126 -1.2624464 -3.3155286 1.5213132 1.3917559 2.4481242 0.5284971 -4.5217466 3.4709165 1.5083225 0.50409067 0.17371175 0.25659427 2.648297 6.3206363 -3.0311832 -0.34233958 4.27881 -2.5977778 1.2145479 4.4407024 -2.6551952 -4.357397 -1.278299 0.0016422719 0.6546395 2.846331 1.1346419 0.6576594 -1.4285183 -2.008484 0.27544805 -2.8968577 -0.93459827 2.572866 -1.4639404 5.744391 2.104969 -3.3373902 -2.6633265 1.8809991 0.7856001 3.5778494 -2.7078788 2.5368936 -1.6131805 5.5361114 1.2453612 -3.426671 0.613577 2.6491058 -0.4126544 -3.9976687 -1.1989486 0.9750459 0.7831898 -3.0662374 1.5477998 -0.51514184 -0.52989036 4.155895 1.0571539 -1.0353724 -1.4386629 -4.9004226 -0.22626641 1.5963635 -0.034100395 -0.79063994 -0.49254754 -2.1168985 -5.0221543 1.7812581 2.4442513 0.9119041 0.012108506 0.94829166 -1.0316864 3.3850377 3.4832382 -1.6770202 3.7160468 0.28158197 1.387108 1.392501 -0.80346525 -1.5625589 0.8489418 -0.20481896 -1.9154181 0.97707397 -3.707409 -3.5237384 -1.1842397 -2.272874 -0.5662974 6.288157 -2.3744366 0.7474839 -3.1918895 0.0784869 4.90982 1.2234855 -0.324381 -0.28241664 0.02990742 -2.499161 1.2062763 1.1704179 0.6095909 0.93841255 -3.281325 -1.8047477 0.51823384 1.3030815 -1.4983112 2.914693 0.59547573 -2.9499695 2.410423 0.14763036 4.241178 3.2862024 -1.7868105 -3.4195917 -2.313752 2.6037784 -3.7228096 0.037953332 -4.3491774 0.36412916 -2.069429 -0.9803033 1.7601993 -2.877861 -1.3718097 -0.34357554 1.4383934 1.5801293 2.395301 1.2317382 0.94336253 1.8108113 4.2090454 6.8316307 -1.6401584 3.5612562 1.6947635 1.7944217 0.3190096 -4.313572 -3.7457232 -2.7715955 2.6635156 3.093119 -1.993944 1.6714144 -0.2842115 2.1928036 0.34164608 3.1736495 1.7280592 3.419485 -1.7385571 3.3703701 -1.2107434 0.55966926 -0.42643112 1.535233 2.4599946	4-nitrobenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group. It has a role as a xenobiotic metabolite. It is a member of benzyl alcohols and a C-nitro compound.
21885118	0.036243513 1.5187919 -0.478867 -2.4386492 -2.1902268 -4.570499 -1.0466489 1.3204184 -1.9722896 2.9521317 2.8610387 -2.1927164 1.6258912 -3.393761 -0.6455468 -3.1146283 0.06283668 -1.3227384 -3.6812491 1.176967 -1.0241314 -2.920791 -1.6810921 -3.3301528 -1.510565 0.21952216 3.08645 3.5110376 -1.9056648 -3.3199737 -1.7915392 -2.5349216 0.43577197 2.7765026 2.2969308 1.774383 -0.7722107 1.6050097 2.265369 4.0122647 -1.0163797 1.3297683 -0.70300484 -0.66452664 -2.4696114 -0.008711487 -0.74449956 0.14363068 -1.9164876 1.4223726 3.6257792 -0.13684379 1.1881709 2.5096085 2.1829548 0.57022583 0.1563629 -0.71807003 -0.9937588 -1.696594 1.5876733 -0.23841731 0.9533457 0.8938623 -3.0861173 2.8683658 2.5888927 1.2518592 0.6632639 -0.19896838 2.8862686 3.4030771 -5.7152414 -1.0265557 -2.5845625 -1.247524 -3.8841305 -0.73574334 0.59544575 2.467479 -3.2168014 -2.9131308 -2.3538728 2.502404 2.6076689 -2.15034 -1.6670521 0.79513544 0.50684327 0.9518919 -1.4481153 1.2706435 -0.31123024 3.5084605 -1.892434 -0.1343534 1.6593632 -1.8099859 -1.8454986 -0.90048623 3.4191613 -1.0411267 -2.1418204 -1.783171 -0.6648817 -1.1423844 -0.8218018 -1.5222603 0.079741664 2.3102365 -0.26210064 -0.803156 -3.2695022 -0.24713235 1.5607073 -0.75726706 2.0508404 1.867697 0.62932205 2.3907716 0.90187997 -1.7775289 0.52457845 -0.6118841 -0.03376777 -2.5616918 4.377424 2.8574996 -0.24093112 1.4323229 3.0006618 -0.26822066 -3.7367108 3.6656215 1.8150792 -0.5507169 -0.8580932 -0.05524835 5.905502 1.7740173 0.36810106 -1.5898199 -0.72041106 2.8034286 3.5282824 -5.276199 -1.1751071 2.8963935 -1.340778 0.0320056 -0.61528456 0.53290766 -2.404562 0.17869872 1.7306246 -0.37289613 2.9587266 1.2817198 2.6218765 -1.6582353 -5.1419253 0.51742446 -0.062208876 -2.4864154 1.2710853 -2.991868 3.9625785 3.4656029 -3.7111688 -0.5074979 -1.2436023 2.488355 1.4732089 1.0942233 0.229313 -1.4186745 3.2194898 3.9527826 -0.3212909 -3.599712 1.9625748 -1.2115593 -2.8633592 0.6168384 0.3735379 -0.65387326 -3.7401583 0.2808766 1.1331506 1.0962375 3.9632971 2.9540286 1.6427555 -0.5575557 -2.0679245 1.629925 3.6947432 0.40601084 1.489995 -0.19812071 -2.9054914 -1.1955619 0.53927505 3.285882 -1.5197291 -1.6334122 2.4818068 0.6901931 2.4184155 1.6814792 0.13126293 0.7715361 0.93048966 -1.298529 3.2928271 0.42927462 -2.0364296 -1.4101715 1.6136464 1.6141921 0.94105446 1.9687566 -2.9937065 1.8697864 -3.7312813 1.8266705 -0.17181197 0.32254547 -2.6362662 2.159186 -0.65757924 1.6004733 -3.0852108 -1.1681429 1.1078129 1.0231177 1.4396107 -2.5141985 -1.4561957 -1.3039228 1.8978918 1.9142063 -0.40619537 -1.4584432 -0.15777189 -1.70771 0.15417036 0.7203915 -1.2372143 0.8109448 2.918216 1.0115874 -1.1841652 1.9967356 -0.89218533 1.1257727 1.8430371 -1.445254 1.0675931 -1.2764258 0.4129933 -3.419455 -0.6203175 -1.6727916 -0.56219465 1.5238433 1.2923914 3.0280828 2.387309 -1.5649042 -1.9949667 0.32272464 2.9933004 2.7887886 -0.36688724 -0.89206713 0.5810831 0.7023518 -0.5513754 0.3226813 -3.146727 1.378075 -0.2253596 -1.4070842 1.0073605 -0.7568104 0.47530058 0.8490149 0.6925282 -0.4551469 5.209201 -0.85756713 0.5145214 -1.0408776 -0.56991655 -2.689701 0.7241294 0.96025467 2.711894 1.8135272	(Z)-2-methylureidoacrylate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (Z)-2-methylureidoacrylic acid. The major species at pH 7.3. It derives from an acrylate. It is a conjugate base of a (Z)-2-methylureidoacrylic acid.
9321	-0.018988144 0.81043655 -0.6904516 0.37351713 0.10543969 -0.24001056 -0.36961827 0.1380148 -0.21695545 0.12757647 0.05376351 -0.6465939 0.32354602 -0.2580079 -0.221543 -0.74864954 0.04909253 -0.73296857 -1.3373412 0.6846609 -0.15062748 -0.4505856 -0.39646587 -0.18763652 -0.32424447 0.32271603 -0.75442815 0.08851134 0.31854302 -0.9860645 -0.32943425 0.053442314 0.39699635 0.9384991 1.1096843 -0.27604035 -0.5854442 -0.18110555 0.73246086 -0.21274254 -0.43994564 0.28058314 0.1992314 -0.23621781 -0.919165 0.18498777 -0.09879881 0.34637216 -0.13303079 -0.05354894 -0.058483362 0.10900901 0.040616028 -0.09735146 -0.3093472 0.045432225 0.09686565 -0.8835709 -0.4104843 -0.79891354 -0.21564868 -0.06369235 0.62989086 0.17833704 -0.6914135 0.62778175 0.31736866 0.6351287 -0.69711745 0.33325797 0.18838462 0.5727026 -1.090024 -0.5200782 -0.25139287 -0.038736746 0.06379381 0.36384213 0.19546267 0.8374318 -0.20548756 -0.19152777 -0.49003592 0.86573076 0.29820102 -0.050720043 0.17471887 -0.078529604 0.2794639 -0.04945182 -0.68567747 -0.22307518 -0.663306 0.12334987 -0.15431312 -0.09127802 0.2697008 -0.24051908 0.082423665 -0.066680565 0.5187397 0.13181636 0.18924984 0.33830154 0.1771374 -0.44961447 0.85487527 0.17133941 0.030528367 -0.14365262 -0.31229985 0.12329184 -0.2723542 0.425025 0.84646904 -0.12658918 0.45612425 -0.07671891 0.6559216 0.5852657 -0.15118897 -0.13699132 -0.66614735 0.5088055 -0.30349183 -0.30779114 0.16268712 0.61425865 0.06267558 -0.234353 0.90875274 -0.17291296 0.031674474 0.35798186 0.27840132 0.045782015 -0.36166722 0.19364886 0.47283486 -0.24436593 0.6493774 -0.19559821 -0.18014343 0.111749835 0.43628913 0.1331245 -0.9296552 0.8987758 -0.64533293 -0.090946324 0.6577277 0.08103789 -0.16673169 -0.02987101 -0.5898802 0.58909106 0.44618523 0.086279005 -0.058277704 -0.27865878 -0.043798454 -0.74881124 -0.25825185 0.20791791 0.2749244 -0.9363159 1.1034764 0.52193403 0.033325315 -0.09291144 -0.4790936 -0.064748555 0.5226083 0.19640143 0.5192983 -0.12088978 0.10335478 0.1526334 -0.0963501 -0.27355698 0.030591294 -0.5110723 -0.30538276 -0.6053332 0.18584953 0.7260015 -0.032336026 -0.27751228 0.42350143 0.23086178 0.6331806 0.14260659 0.31809115 -0.21691665 -0.3831497 0.8674568 0.28552788 0.055012282 0.54000115 -0.17561671 -0.12875263 -0.85229254 0.36124694 -0.31817377 0.43583626 -0.17967583 -0.10518105 -0.11683552 -0.1211434 0.14343163 0.17631662 0.6768824 -0.0661446 0.016857022 0.45258138 0.04410003 0.046173066 0.82232034 0.31784266 0.1830758 0.4678806 -0.94890785 -0.18898895 0.32973737 -0.9826207 0.0024942085 -0.7476285 -1.01832 -0.309336 0.19954275 -0.08893421 0.86947286 -0.027225822 0.43475705 -0.055727266 0.69747937 0.9310232 0.09811181 0.36252058 -0.22209473 0.054037727 -0.07395841 -0.37989712 0.46419758 -0.5463955 -0.5766577 0.18902291 -0.18045895 -0.014818996 -0.02560471 0.32140678 -0.36537093 0.1898812 0.6108129 0.23300129 0.8403059 -0.09923376 -0.71158427 0.052117184 -0.23363557 -0.37028372 0.02910918 -0.29292327 0.29044002 0.5326849 -0.44476944 0.6254051 0.92364204 0.6600375 0.44772327 -0.9911074 0.5206106 0.25558347 -0.16859712 0.36731493 -0.94250906 0.28765994 -0.23280619 0.006673135 -0.48301208 0.06138833 -0.7513098 0.03461738 -0.18006447 0.37041512 -0.9263014 -0.003998369 0.58663046 -0.19390085 -0.45348638 0.45045722 -0.5648245 -0.119699515 -0.10523947 0.33188245 -0.5566268 0.31507504 0.5853778 -0.57844114 0.035354063	Hydrazine is an azane and a member of hydrazines. It has a role as an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor. It is a conjugate base of a hydrazinium(1+). It is a conjugate acid of a hydrazinide.
5289090	5.636772 5.5534444 -0.382155 -6.2250414 -6.461516 -3.9764578 -7.1975183 0.3650148 -3.6516147 6.7406583 13.286037 -6.6629324 6.3875484 9.906797 4.237093 -5.550301 9.119577 -0.26713946 -10.642341 2.763326 0.3954245 -7.0102034 -3.8861678 -5.7997622 -6.890249 0.12647219 5.558989 15.424936 -3.1173558 -7.7665243 -0.6969046 1.053599 -1.4061763 4.0987544 11.761297 4.609489 2.4477394 1.1293098 0.8465728 -0.18141171 2.3295703 0.19528328 4.2676363 -6.0159125 -0.8118849 2.1940513 0.33281392 -2.1672883 0.29039037 -0.48439795 6.779066 -1.4016649 0.7464138 3.6691124 -0.54982436 2.081183 -3.1403813 1.8459823 0.36080292 -2.46109 3.9551485 -0.87243885 -3.1623769 7.2573395 -2.757709 1.7516559 2.3944979 3.1007729 2.9520302 -5.575313 5.1197605 0.4076955 -9.021358 -2.4303155 -1.4349017 -2.6877646 -6.72302 8.416435 6.405426 5.133485 -2.8887928 -1.4831979 -0.46525183 7.9956713 0.9341811 -1.4439241 -4.1573744 -5.614787 8.451029 -4.2647057 0.32041615 -0.6060304 4.0439987 1.6282048 -0.9064612 2.9904714 1.1180503 1.1559292 -4.002117 0.28565854 3.7551668 -8.465985 -5.669058 -1.1246473 -0.11041594 4.7998447 -1.9272374 -3.6547492 2.131456 2.750707 -3.3369815 2.88181 -7.933508 -7.71273 2.964794 -4.7323985 -3.5602155 3.4292283 3.8013506 10.086494 6.0003276 -0.6545454 5.8042607 -0.02987969 6.20275 -11.654567 7.95242 3.6596239 -2.1754725 6.873461 1.6431113 -1.8453808 -9.650242 2.2500799 7.487851 0.6161956 0.89130384 0.1450385 12.144173 10.101432 -3.235806 0.30526814 0.15633088 4.724803 4.5151777 -14.295669 -6.999105 4.8509283 -4.529494 -2.9908016 -5.0293603 -1.7340552 -11.070939 4.162584 4.8417287 -4.8164625 -0.759375 6.30775 8.351967 -6.258153 -5.2468243 6.2703342 -0.867196 -4.7488437 1.3668267 2.0019205 3.254916 8.269597 -4.316564 -1.2461685 0.2982084 9.56742 -0.70703864 3.2933917 -4.665841 -0.5432725 4.609712 5.3018074 -1.5196376 1.2203798 0.5854567 -0.85613376 -8.785754 -2.143162 1.0855334 -1.4547775 -8.235007 3.0385048 -2.0574687 -0.06181649 4.781062 6.4851246 4.495784 -3.906198 5.172658 3.7777736 8.879362 -4.776335 4.114326 3.433993 4.118551 1.0529362 1.8341541 4.1660166 -1.6607537 -0.3849588 3.5990026 -5.930885 5.1526146 -1.6361011 -0.8279542 4.6230927 3.4309747 -3.2294333 5.150874 -2.4869592 2.6878629 -2.6692698 1.5348672 1.5536748 3.186275 2.2506058 -6.271864 1.4203571 -4.635281 1.6967851 0.97532517 0.20225021 1.629266 2.5750048 1.015403 4.078558 2.1844738 -5.627155 0.79477066 -3.1792412 -1.1871878 -4.627483 -3.9490366 -8.6029 -3.5653443 -0.553887 -3.0311623 -2.4423048 -2.627876 3.2694666 -1.6250187 3.2208788 -3.4416888 2.7455435 1.9322977 3.4477534 0.2391031 0.09847154 0.16852278 -1.8725859 5.6431093 -1.5532397 -0.749146 -4.479925 -2.8555279 -4.636793 -6.8646894 0.029426321 -5.3470583 4.2066426 6.35932 2.4012597 3.3451204 -1.7506443 -1.4950857 -2.6622472 0.75841457 6.693663 -2.3453882 2.5366735 0.6150103 6.461476 1.6548238 -2.7448575 -11.717185 6.2560005 -3.9874184 0.94322944 1.7565724 -0.28464836 -3.0278022 1.7541947 7.0236325 6.254637 2.730127 2.3501902 4.8383727 2.1363683 -2.5070188 -6.2570553 0.63143617 2.0340984 2.15027 4.214188	All-trans-4-oxoretinol is a retinoid that is all-trans-retinol in which the hydrogens at position 4 have been replaced by an oxo group. It has a role as an antineoplastic agent. It is a retinoid, a cyclic ketone, an enone and a primary allylic alcohol. It derives from an all-trans-retinol.
135563665	2.0445845 2.4997182 1.5219764 -3.954382 -0.5337837 -3.4312344 -0.91835475 3.6678057 -3.6209917 2.7893553 3.3484783 -4.924418 1.0326838 -3.294833 -1.8073764 -3.5865383 -0.9861721 2.443589 -4.463722 -0.22337262 -3.6687834 -3.8612297 -0.47438204 -7.384441 -1.5015478 4.2046523 1.4541723 4.4492064 -3.59666 -4.241947 -1.1079423 -4.0957937 0.04581941 3.5374913 2.9518054 3.465171 -2.4885666 7.379421 -0.4023807 6.9373684 -2.303966 -3.840288 0.5710696 -0.8968624 -5.5653744 0.83666116 -1.1597794 1.487031 -1.4225174 2.6742017 5.255509 1.9121866 3.1573563 4.16577 3.328992 -2.825568 1.5314199 -1.8909845 0.31166905 -1.0765206 -0.313424 -5.5631514 0.40599498 5.657721 2.028298 1.2708694 0.48912168 -0.7045251 2.2907145 -0.8956974 0.961452 0.11295566 -4.034536 1.8640798 -1.7442343 -1.1377959 -1.4164704 1.4876596 0.2686715 0.6664109 -4.1384916 -3.14902 -0.24305458 3.52483 1.9605662 -0.8320273 0.95122176 2.5081139 4.7423964 -2.2113523 1.3165848 4.29324 2.4637074 0.9433547 -0.38507622 0.16851145 2.0381136 -1.006905 1.4558527 2.709444 3.1937299 1.5515083 -3.0663643 -1.1737968 -5.1915593 2.0119414 0.25500363 -0.23374647 1.789447 5.502414 -1.924244 2.3863678 -4.840735 -0.39799842 1.3155947 0.13764629 0.94143915 2.157709 3.339097 4.5879807 5.648546 0.72839355 -3.7107365 -1.2603587 1.1624438 -6.7383766 4.453031 5.9261756 1.3498349 3.1123514 6.531095 -3.3138933 -3.655929 2.7766922 3.6913104 -0.3340382 2.685511 1.3510627 8.4854355 -0.097435154 -2.7481678 0.5117443 -0.7134827 3.912348 6.7170243 -8.6939125 -2.4201849 5.695807 -2.6027093 1.3919725 1.1119471 0.16485578 -4.3402343 0.36713952 -1.970597 1.9624205 4.8606896 5.0098214 7.5154986 -0.30394438 -7.0823627 1.905105 -2.8346648 -4.661443 3.840471 -1.7600085 4.1214285 5.4255147 -3.916701 3.806317 1.9436162 4.984059 -0.11779054 0.97346485 -0.82125366 -0.5021365 7.330265 4.1930985 -5.312979 -7.9365683 2.3039894 0.3626908 -3.462682 1.1674736 3.4833395 1.5517699 -3.0164943 1.208316 2.5835757 4.6365566 2.3791258 7.588776 -0.52120996 -0.3075985 -2.1087608 0.9813268 1.5081172 3.879416 2.40976 0.11969568 -5.4759235 -1.2844342 1.8436499 3.4403253 -0.15732017 -4.2729564 1.8137021 0.80131686 1.3466498 1.8746772 -2.0085146 -0.30769914 3.1988065 -4.34913 2.2786677 -1.1715484 -5.2843175 -2.2266176 4.8615317 -1.2919741 -1.1476316 4.0877504 -4.1498017 3.0927389 -10.3867855 1.4372045 -1.7214514 0.6532874 -4.198587 3.3416698 0.26023224 1.7948817 -3.997262 -3.0725818 0.9802731 0.4905604 6.2012315 -0.8937421 -2.0507696 0.5424831 0.6409091 -1.2562436 1.1106712 -1.1866156 1.8564193 -0.43173653 1.7216699 -0.21738613 -2.672158 3.1622405 4.222416 0.21852359 -1.5192757 1.5102183 0.09823589 -1.0192975 3.8955073 -3.8126817 -2.737929 -3.4388483 1.312115 -4.502104 -0.68483824 -3.0022337 2.0209808 0.6652507 0.2797108 -3.213088 4.519665 -2.3996298 -3.0016198 -1.115725 2.7167041 3.204954 0.5963061 4.0138254 -1.5372989 -2.4283595 2.0970287 -2.210112 -3.3710308 -0.03614247 -1.426112 -2.231918 4.287288 1.6593373 1.4450967 -0.26313728 2.8600447 2.5749767 6.916812 1.5309438 3.2373524 -0.6193503 1.6893685 -4.5215726 2.8528042 -0.2509176 3.6748478 3.2084813	2-oxododecanoate is an oxo fatty acid anion resulting from the deprotonation of the carboxy group of 2-oxododecanoic acid. The major species at pH 7.3. It is a conjugate base of a 2-oxododecanoic acid. It is a tautomer of a 2-hydroxydodec-2-enoate.
441340	-0.7321038 8.387867 1.7424242 -0.8666959 -0.7390661 -12.184639 0.80345684 1.2980129 5.2383113 2.2004359 0.91983086 -3.7058525 -5.822155 5.212304 1.4490736 -0.042381376 2.822769 -2.7310145 -14.659294 7.8907413 -5.2497196 -8.687011 -7.386106 -2.9967415 -5.912314 2.0656054 1.0478964 3.727147 0.6883178 -3.0031178 1.3798805 -1.1325184 1.3444365 5.1011972 10.283625 1.3496971 -1.0669677 5.5422926 -0.41684708 -0.89691776 -6.817638 2.0627975 -2.0752883 -1.3511201 -4.3079133 0.41606465 0.49117732 3.1294575 -1.6624291 9.839108 5.3047442 -1.2863593 4.586321 0.749413 7.3633046 0.043940827 -0.65423805 4.8768926 -3.0267754 -2.840636 2.239971 -5.3420987 3.4148612 6.384743 -2.7273345 0.08515279 2.6449733 1.9933871 0.21669501 -2.6921048 0.10866794 4.396211 -6.0637126 2.531418 0.5984908 -1.4938189 -8.154694 6.7364974 -0.37736005 1.9296983 -4.179277 -4.424281 -1.9040428 1.0112851 1.8865007 -1.7349415 7.198396 1.8366575 6.119351 -2.1203806 -0.78593856 -2.2608998 0.119146794 0.22184475 -0.8856452 -0.11699784 5.6460147 1.027906 1.0924379 -1.3899627 6.2691674 0.9697803 -7.8671823 -2.1768136 4.117668 0.46713376 -0.7909334 3.396375 2.125158 2.5865052 -5.0712137 0.20687419 1.4084604 -1.0127821 8.17632 -4.6281567 -3.4716341 2.0428274 5.5757594 3.519438 4.8033614 2.2901878 -10.490278 -0.94989854 2.1596918 -8.294121 8.054097 6.4604535 -6.7762165 4.7308373 0.9849073 3.1366298 -7.0844774 7.5774393 13.228145 0.7261844 4.7446346 -1.5359267 9.985079 6.718599 -3.452372 -0.026088983 1.8547858 3.3560975 12.196467 -6.087294 -3.8460183 9.396518 -7.258941 1.8979477 6.143656 2.0994854 -8.068132 1.4123672 -0.4282926 4.1429214 11.109249 6.8798404 9.880928 -3.860825 -7.7160373 1.0308392 -6.140463 -0.8742798 2.8305318 -2.1578305 15.524717 1.8623562 -4.7949953 0.16539685 4.504892 6.669868 5.0525665 -2.4692512 -2.1005125 1.0103083 9.243921 6.8029833 -0.69112575 0.09296349 -5.473045 -0.7264009 -6.0580955 0.5059384 2.907296 -1.42198 3.6778355 -3.571527 2.118835 -0.31933123 4.2161555 4.9377775 2.274491 1.7130448 -0.07998441 4.989618 3.2627468 0.9556591 -1.0812676 -0.12541161 -0.59934884 -0.7375351 5.480446 6.7945085 4.3082337 0.58917874 -1.3164322 -0.07543188 1.4805447 5.57974 3.3361146 -0.02131466 -4.2052727 -0.69505477 -2.1503308 3.5207684 -1.8101667 2.396553 5.08373 -2.925657 -2.4397635 -2.162934 0.2548049 6.6023593 -3.171615 -6.282473 -4.675974 2.3306773 0.74592173 1.1946338 0.5439299 2.404709 0.36394745 1.7679955 -0.763942 -1.3600842 6.3720818 -0.25352526 -6.756309 -4.1083603 -1.8920251 -1.3264269 -1.3858674 -1.0150547 7.6181135 0.64527893 -1.7736486 -3.4631128 -0.28683415 -1.2574719 3.4011533 2.002456 -2.6417994 3.5719588 3.7823918 3.8993924 0.21490818 -8.572673 -3.0526714 3.0859466 -3.9479752 -2.7136908 2.1269386 0.520787 2.3311033 -2.2018437 5.1024394 0.14570266 4.017047 -2.3496962 0.56708276 1.837638 -0.32855654 -3.0441356 8.956785 9.687909 -1.4358629 -6.0769334 2.4214106 2.8206894 2.145683 -1.9833999 -0.2903311 0.0026656315 5.5374913 -5.486904 -3.0344784 -2.0349917 5.8092675 0.86371696 1.6329312 -5.208388 9.188239 -3.0157466 0.73765826 -7.842057 -2.695195 -1.3026189 5.408144 3.4502163	D-glycero-D-manno-heptose 1-phosphate is an aldoheptose phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 1-phosphate(2-).
52919352	4.627305 7.6701083 1.9044437 -9.441076 0.32333612 -6.369668 -6.240545 5.3631372 -12.254671 8.26828 13.326698 -10.884084 5.0075264 -1.5843318 0.03835977 -5.6457095 2.9260554 9.782996 -14.524434 0.5003909 -3.266105 -2.6551802 1.4855781 -17.330385 -5.1750107 10.506922 1.6239312 14.947609 -8.287516 -7.820796 0.6699537 -7.609634 -3.011622 7.3776226 15.00134 10.502826 -4.4242096 18.264465 -1.8986835 10.179966 0.3670029 -15.054579 -2.075754 -2.370986 -14.007759 2.506905 -2.4475598 3.7439728 -2.9663277 7.671844 11.229793 7.884621 10.364775 9.46273 4.7980165 -10.692688 -0.5603332 -0.4723872 1.9694829 -5.7908354 -0.9863198 -15.880072 -0.7428962 19.30684 7.633035 1.2602292 0.123729795 -1.281882 6.232764 -10.3897 3.4941714 -4.2425466 -5.762673 5.987127 -1.9615555 3.1963456 -2.0525544 11.027571 4.7412076 2.4150033 -8.067013 -0.5806379 3.1123843 14.414057 3.1265142 -0.78147024 0.54757464 1.6195775 16.703949 -11.760411 3.8619428 8.185376 11.75529 -3.726334 -1.057507 -2.5239425 -0.108736135 0.24037564 5.6448283 9.566289 6.940856 4.769939 -8.0128975 -1.1756092 -13.202194 9.656637 1.0120115 2.4807198 7.335123 12.339022 -6.808545 6.8659816 -14.745903 -5.5962343 -0.69981885 0.96706223 -7.1225696 9.340798 9.615935 14.90909 19.789074 3.7183776 -1.6341923 0.33769837 10.200517 -25.591263 11.273257 18.061842 -3.322739 12.753014 16.34983 -12.602243 -5.5781617 4.148112 10.95825 -5.9580483 6.956669 2.2948256 18.517271 2.5506392 -7.726206 1.5789645 3.3335862 6.964228 14.492244 -23.203918 -7.823696 15.961949 -12.449961 0.020884767 1.428315 -2.4535887 -12.5742445 4.1156554 -6.438598 4.586051 3.8801336 14.319979 22.02024 -2.5692427 -15.670937 6.650666 -5.087483 -9.199167 13.415819 2.4860542 5.1388087 15.814292 -5.5013294 10.154389 3.1634023 11.212392 -1.5804677 3.74784 -1.8399494 1.7747934 19.041676 4.968819 -15.405289 -13.29085 1.2479599 3.140557 -6.53974 0.8672408 11.889698 5.8596916 -4.9584394 -1.4961543 7.673353 12.622081 3.0949025 17.57114 -1.9463263 -2.0677695 1.5993127 6.2605047 5.6209373 8.903621 9.655413 3.5292687 -5.835099 1.2133071 4.1327815 1.8792846 3.9528203 -11.098477 1.4722342 -4.012026 2.2455716 -2.219383 -6.8231907 2.3132682 10.52942 -15.579554 4.5767293 -5.396447 -4.5307574 -7.5706587 11.529826 -6.829772 -6.313977 13.015028 -9.238909 6.460364 -26.674898 6.4011197 -10.403618 -1.6269554 -8.910242 10.395668 3.9389899 2.3830733 -5.1780443 -7.3049755 2.1255708 0.8401542 16.558828 -1.7809521 -9.685958 -3.7449408 -3.4541016 -4.1348763 3.7286422 -3.050376 1.4544122 6.7440023 0.67964745 -1.7463055 -6.773637 16.264309 11.7209215 -0.3552113 -2.512881 3.35781 4.674978 -6.962882 12.578133 -8.147789 -13.091518 -8.511754 4.667196 -8.203546 -3.9098656 -6.4543147 5.514626 1.3928534 6.351297 -9.708097 12.390128 -4.196465 -9.101439 -4.6146026 0.92155844 4.2112207 -2.918898 18.951172 -4.445971 -1.5198443 11.776117 -8.122897 -10.318666 4.4156847 -5.07116 -1.0918212 11.661555 9.947404 2.5733156 -4.418048 10.286718 11.050902 9.621947 2.7739813 7.714271 -0.12955469 6.337143 -5.5478144 7.4684362 0.2166596 3.9972477 5.309795	(17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 17, 20, 23 and 26 (the 17Z,20Z,23Z,26Z-isomer). It is an omega-6 fatty acid and a dotriacontatetraenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoate.
44224034	0.3909985 5.9999337 -0.52133125 -5.353824 1.3878126 -7.828723 -3.2428782 5.5384417 -2.4496198 3.121914 6.681759 -6.671314 1.4217864 0.4858741 2.2348325 -2.584905 0.90625066 1.1853176 -7.902437 3.7999322 -5.8867626 -6.1749744 -0.9844481 -9.103356 -1.4344276 2.2716067 1.7057654 5.952737 -3.7914228 -5.3447714 -2.394478 -3.8146288 2.4879186 5.305217 0.8957276 6.395598 -0.18200386 7.7400427 0.35410637 5.551292 -4.162152 -1.936473 -0.25933403 -2.1612566 -3.981256 0.5363725 4.4216213 -1.3872374 -2.7786396 4.4141493 6.920745 1.1659684 3.5786066 5.7172236 2.4191446 -2.5761027 -0.18109219 -2.0317116 -2.4067101 -0.8611616 0.73390657 -3.3578758 1.4494553 2.4545193 0.17627577 1.2367691 2.7137823 1.4007765 0.3517962 1.3785751 2.2076235 -0.8429053 -2.032893 3.0708802 -2.736294 -3.8651173 -3.1707547 3.1284375 6.365764 2.8348012 -2.3254058 -6.8278995 -1.842569 2.0001788 2.3427458 -3.3210082 -1.176917 1.7923996 6.006921 -0.73931205 -0.5954709 0.47141582 0.800123 2.882686 -0.07302682 0.36351684 3.29398 -3.3072064 -2.8734226 1.7013947 0.7230341 0.2097534 -5.039457 -2.2703547 -2.114249 0.77421063 -0.7571532 -3.1844344 3.237323 3.0677316 -5.745118 -0.45602772 -3.9359581 -0.042681634 2.9856162 -2.6748266 -0.5936989 1.2102246 0.79470223 6.900547 5.1689444 -0.21788672 -5.5386186 -4.5023246 5.399842 -5.792405 5.5171304 6.477091 -1.4733157 3.38721 3.9459033 -3.0940824 -6.262383 2.905704 4.302582 2.076416 0.051303267 -4.3588705 9.037601 2.8246393 -0.8119004 -1.2868246 -0.48212934 5.4894466 8.987581 -8.384586 -2.2854826 6.861419 -5.3591466 1.362185 5.440666 -2.6880453 -6.8776793 0.74327016 -1.4364761 1.5999432 6.585071 3.4695992 3.9708674 -2.677578 -6.692862 0.0642518 -3.8871174 -3.2120414 5.328346 -3.7729442 8.56236 5.750114 -6.635746 -2.3362827 1.5805681 2.4790049 4.130933 -1.6381611 2.4104564 -1.4823506 9.658306 4.456896 -6.9172087 -2.8873508 4.892823 -1.7024087 -6.620901 0.3007188 3.5643141 2.9623952 -5.3993635 2.5878222 1.0341219 3.2476377 6.1151595 4.659636 -0.9460878 -1.4236788 -7.5446978 -0.041699134 4.2701445 1.7126532 0.6353171 -1.6527747 -5.661414 -6.0414314 3.2557244 5.1946077 -1.3846115 -2.7839622 2.5390322 -0.027371319 4.0787783 4.2345552 -2.336333 4.5224276 1.4882107 -2.093409 4.156553 -1.3752171 -4.952826 -0.37062317 2.3228912 -1.7523028 0.88863707 0.47682458 -6.553868 0.9509799 -7.365004 0.029871855 5.269303 -0.6191826 -0.94536895 -1.5783391 0.55370826 5.964132 -2.246631 -2.6432753 0.03261137 1.8338294 0.6925156 1.4880062 0.36056286 0.43128163 2.46721 -2.9266074 -2.690353 0.4637775 1.867525 -2.5117195 4.806147 -0.23024562 -4.7736945 4.0677075 4.9006505 4.763006 2.8079333 -0.17375319 -5.4911785 -2.399794 5.888243 -5.539275 -0.3297707 -6.6118736 2.0626945 -5.9487205 -1.5141282 0.67237806 -2.770164 -0.46604258 1.1187848 0.68374497 4.7084427 0.53865194 -0.2227314 0.20499338 5.063505 8.118124 7.281984 -1.1239699 1.4978653 0.44524214 1.729513 -1.0513226 -7.6646304 -2.925121 -2.459918 1.7676895 6.1469617 -2.000958 2.2445993 -0.22866724 4.476718 -0.12040027 8.076241 0.8157036 4.608461 -2.2722824 3.286462 -4.756284 3.1624458 -0.9215649 5.279864 4.253912	6-(4-hydroxy-3-nitrobenzamido)hexanoic acid is a monocarboxylic acid amide having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy-3-nitrophenyl) substituent. It is a monocarboxylic acid, a member of 2-nitrophenols and a N-acyl-amino acid. It derives from a 6-aminohexanoic acid.
131801237	5.7327423 14.297533 7.37396 -15.193975 2.002625 -13.533983 -6.9456816 10.708261 -8.914701 8.733687 16.25822 -14.248839 3.5038297 -4.2663817 -1.9767346 -8.355941 1.3235652 12.5049715 -22.114218 1.6919975 -10.581592 -6.7797956 -0.24991119 -23.736977 -7.938459 12.641174 0.77243567 19.954166 -12.095227 -13.063297 1.829691 -10.995637 -5.179376 11.4944315 19.609674 12.462999 -8.061992 26.951586 -3.3188946 11.640379 -5.0031815 -16.69594 -3.1807637 -9.119877 -20.997986 1.6926745 -2.53185 7.6638694 -3.7236447 12.44889 17.632952 7.67607 13.492267 10.36601 11.066987 -15.566311 1.6877861 -1.7951899 -2.8047595 -8.71612 -2.2268147 -21.178339 3.1625123 25.817467 9.334431 2.3133397 2.6785038 -3.436677 11.407373 -5.636059 0.50888216 0.5945138 -11.694646 10.9617 -5.435842 2.4674916 -6.7355766 14.546975 5.0941477 4.79227 -13.139622 -3.2006009 0.32642883 13.339239 4.121955 -0.11463785 9.010994 8.545109 26.181551 -13.770119 4.877178 9.882371 13.019564 -3.354036 -1.879669 -1.2336519 6.6710677 -0.44350234 11.517052 11.927158 12.85253 9.247712 -11.9275 -2.9878905 -18.627314 7.7875004 3.0354564 0.7592803 8.187715 18.951502 -10.491969 6.5915647 -18.36604 -4.470332 4.2581472 1.7450767 -8.886545 7.356238 13.657074 17.339664 25.566456 5.903903 -12.198102 -0.91174954 11.324385 -33.855762 18.973475 26.475779 0.52499986 17.321976 22.309898 -12.157036 -10.732561 10.987594 18.6446 -5.5058126 8.892378 5.7763896 29.524658 4.1477017 -13.156948 0.74697804 0.80261606 9.912791 24.75937 -32.414738 -7.8414793 25.31336 -19.333748 2.587143 6.207152 1.2462294 -18.297522 4.3345795 -8.186728 7.741639 12.254494 23.51479 32.642063 -4.5596137 -22.96535 5.2665324 -12.156258 -14.673118 15.995004 -0.22084656 14.814417 18.082756 -13.341825 15.827609 10.598386 18.405552 -1.7197027 1.7790966 -6.3951054 -1.8805885 30.239075 11.447897 -20.224834 -23.20803 1.1314015 3.186712 -10.480475 2.9780734 13.486994 8.496584 -2.8078506 1.4097966 11.272644 15.588723 4.959933 28.955072 -2.955678 -1.9944962 -0.8684105 3.794229 6.957137 12.102029 7.7491546 3.916898 -13.869488 -1.3475741 9.116969 9.0857725 6.831859 -11.659097 1.3210359 -1.0145683 2.4796472 4.3659344 -9.421471 -1.331835 8.510977 -17.822365 -1.2730639 -1.9685107 -10.290285 -3.7558966 22.65137 -7.049569 -8.052066 13.463267 -11.430287 12.136585 -36.29488 3.9677882 -12.203971 1.5948439 -11.9756565 12.812947 4.724411 6.8123646 -9.882605 -11.510746 4.162257 0.674533 25.748772 -1.6577317 -12.409569 -1.952938 -1.6304183 -4.533671 6.6192265 -7.572036 8.526177 6.8583417 1.8892767 -3.978511 -6.984691 18.140032 13.646212 -1.1843755 -1.9749482 1.493412 5.9809737 -6.3883433 13.830926 -16.889217 -13.232123 -7.1174135 4.764343 -12.113524 0.32313904 -8.274022 13.799946 -0.8713444 2.8740876 -9.657125 16.232315 -9.078434 -9.691327 -5.2261133 3.4802716 2.428965 6.1017604 28.125925 -6.9277697 -12.240995 14.881792 -7.0420833 -8.267395 -0.22303256 -8.733691 -3.9746437 18.848186 8.152868 3.5474014 -7.7172737 13.698566 10.27024 16.961517 4.1018853 13.802909 -4.1130705 9.908556 -14.173162 6.578112 0.85840917 7.4328766 11.36472	(S,S)-bis-(2-oleoylglycero)-1-phosphate(1-) is a 1,1'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(2-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (S,S)-bis(2-oleoylglycero)-1-phosphate. It is an enantiomer of a (R,R)-bis(2-oleoylglycero)-3-phosphate(1-).
6419709	1.3714737 1.9472632 1.1086441 -1.9119567 -1.4127092 -2.4075177 -0.4672831 1.8263037 -2.1239963 2.0395947 2.2005832 -2.5744648 0.79458344 -2.0537488 -1.1741419 -2.5330038 -0.012232341 0.47470385 -2.3998914 0.3927594 -2.2596357 -3.1623275 -0.6207584 -3.3707235 -1.0238807 1.4753388 1.4462233 2.262635 -1.9436641 -3.3003314 -1.560844 -2.8521445 0.09378374 2.1863706 1.3279563 1.9100004 -0.6034709 3.0551271 0.46935666 4.857186 -1.647826 -0.74384135 0.74499404 -0.5686469 -2.834012 1.1263089 -0.08408253 0.54611814 -1.2292856 0.9013524 3.391385 0.7754108 1.5544163 2.657619 1.9951091 -0.32521313 1.1651818 -1.4505196 -0.20721698 -0.35891405 0.41886863 -2.445405 0.44628677 2.1583498 -0.2683924 1.2770814 1.2003086 -0.4059922 1.5576555 -0.1586915 1.2612196 1.1790657 -3.2302613 -0.2286475 -1.2615519 -1.2828958 -1.6429309 -0.042457625 0.04127579 0.4830119 -2.0587025 -2.6677892 -0.5064534 1.6510726 1.3722287 -0.8914472 -0.14805317 1.7181222 1.4220219 -0.4833498 0.42170894 2.0812492 0.6338966 1.5448954 -0.7339243 0.86643106 1.7954595 -0.86499244 -0.20062757 -0.07318757 1.5782652 -0.11414006 -1.7743075 -1.212063 -2.4886131 0.2404308 -0.5407991 -0.9663793 0.3898281 2.8787365 -0.7410295 -0.032188714 -2.791696 -0.059142068 0.84628165 0.59386295 1.2282683 1.2536095 1.5916114 1.6697856 2.241373 -0.6436238 -1.3602227 -1.1690481 0.16303553 -2.6086698 2.895414 3.1392028 0.71702427 1.6206348 3.2285209 -0.8058317 -3.0001192 1.8566301 2.067235 0.60094076 0.9487134 0.40678155 5.096308 0.6547464 -0.5825329 -0.027911022 -1.0192577 2.6201057 3.691574 -4.581565 -0.7354131 2.4604528 -0.2868871 1.1207486 -0.070271194 0.2965949 -2.9899375 -0.4438659 -0.007370755 0.60931146 3.3142457 2.0399163 3.5056446 -0.52903926 -4.750624 1.3027109 -1.1003416 -2.568971 1.5692737 -2.58039 2.894525 2.55837 -3.006703 1.6143489 0.85857654 2.7771313 0.5244737 0.9125422 -0.12608595 -0.19091462 3.6490195 3.1506243 -1.3460562 -4.051353 2.004823 -0.12710452 -2.3661218 0.9387087 1.4639649 0.059551492 -2.5221984 1.1379066 0.8545821 1.7774427 1.8251173 4.1025915 0.76141524 -0.20701261 -1.7449274 0.4917561 1.729214 1.7192378 0.6301586 -0.4055884 -3.226697 -0.9692855 0.8649121 2.6852899 -0.76752985 -1.3977816 1.5680475 0.71514356 1.5383863 2.0155675 -0.64598674 0.022525862 1.4445744 -1.453017 2.3283408 -0.61069334 -2.985728 -1.9424188 2.3605802 -0.064312905 -0.109891266 2.5238729 -2.7428474 2.015897 -5.067492 0.7856166 -0.3072576 0.8536179 -2.1899807 0.72199166 0.6365851 1.3055859 -2.1951752 -2.0168738 1.0531112 0.38942182 2.9530523 -1.2493635 -1.0642302 -0.23095182 1.0466497 0.123310976 0.10492854 -0.41706136 1.0289252 -1.8468478 0.7516712 0.7517618 -1.5563056 0.8378296 2.7170305 0.8212671 -1.1426551 0.8114027 -0.17451909 -0.20499453 2.4413195 -1.3354243 -0.4983171 -2.1168122 1.1583979 -2.9050236 -0.73642594 -1.7272488 0.4049902 0.9965024 0.2574313 -0.83084154 2.4107966 -1.6003554 -1.090485 0.12897386 2.4895794 2.5286407 0.8861857 0.6700007 -0.10114704 -0.9834392 -0.18722592 -0.67015094 -1.8696125 0.64781976 -0.36980322 -1.1272702 1.9795462 0.3897273 0.97042954 -0.4272388 1.138938 0.77042115 4.7682805 0.7645122 1.9631833 -1.0621568 0.59146285 -2.6763792 0.7006804 0.071223825 2.3715887 1.6992164	2-oxohexanoate is a medium-chain fatty acid anion that is the conjugate base of 2-oxohexanoic acid. It is a 2-oxo monocarboxylic acid anion and an oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 2-oxohexanoic acid.
130727	-0.52984494 2.31064 -1.9334964 -2.763413 0.45434847 -3.6973705 -4.349059 0.047037005 -0.21725611 -1.628466 7.287298 -6.3960023 -0.051698282 5.3676896 2.287154 0.58480346 5.155453 0.74399793 -10.924886 3.5365117 -2.90499 -5.946772 2.568408 -4.912291 0.6192939 -0.22277948 -0.13701236 8.036376 -0.99508643 -2.4496965 -0.04720843 -4.2453585 4.7583156 6.0269203 2.1472101 5.3954782 0.2588131 2.6758952 1.7870351 0.8478569 -1.963514 -2.550774 -1.4707444 -7.277209 -0.7857871 -1.7074344 3.8898737 -4.6296434 2.168051 4.792919 3.6877713 0.8687525 4.962333 5.2853007 0.9987757 3.0419803 -4.6339426 -2.5955474 -3.7909603 -2.7684765 -1.4708071 -3.225273 0.015484482 5.3000274 0.31613332 -1.1225599 2.3496237 2.7020264 -0.5055993 5.1001806 2.7492607 -0.013998941 -2.1518583 -0.28448534 -2.07245 -2.3972332 -2.8375492 6.2503057 7.3277435 6.2840285 -1.3751183 -4.2612805 -1.8887897 1.590429 0.8884126 -1.5838096 -2.030683 -0.2589215 8.986359 -1.7730144 -0.49535394 -0.59566474 1.4259896 1.5826999 0.5666536 3.8457782 0.6163271 2.044629 -1.6263876 0.7046449 4.3775997 -4.066027 -7.0395083 -2.2152278 -0.37546453 2.0671217 -0.30245715 -1.5255277 0.84402925 1.041434 -2.768938 -1.6762049 -3.9967036 -1.3286045 2.304822 -1.6106033 0.9212642 1.2624747 1.012794 4.3847203 4.504074 -1.9282033 -3.585719 -1.6421839 4.0130134 -4.6693873 5.7063136 2.427573 -3.0434408 2.5382543 4.207246 -1.4744003 -8.400401 4.9132853 7.6845055 2.7147927 0.2878754 -0.6049147 6.623576 4.69788 -2.25725 -2.102461 -2.9062476 2.4514172 5.9221573 -8.501205 -3.231157 3.5424273 -5.124985 -0.30454928 3.6663086 -0.27887306 -10.113458 1.9149053 -1.6283334 1.7403818 7.3445077 1.8913631 0.89322376 -3.9046187 -5.3681536 1.1486204 -3.0246842 -3.3857932 5.5883207 -4.8315163 9.9611225 6.231994 -4.434367 -1.2834209 0.15003182 3.8660781 4.5663424 -1.8069793 0.3455063 -1.179434 4.6842175 0.49171662 -4.2549057 -1.7751849 2.9861314 -0.18018883 -5.1136093 -2.3663273 4.8765826 -1.2395716 -5.806439 3.5609057 0.41820213 2.649708 3.3399532 3.8862352 0.5368911 -0.3630408 -4.3565 -0.73124254 2.3444052 -3.2543564 0.053065658 -1.1509532 0.8345506 -5.600547 3.3150597 2.5357697 -0.20448738 -1.8186761 -0.66971165 -0.22732627 2.8327954 1.0956612 -4.6761312 4.062048 2.2030027 -1.9027679 3.0905547 -0.584698 -2.6010933 0.25390095 0.6942079 -0.69773966 2.1975741 -2.192781 -3.7523096 2.5284584 -5.9520264 -0.5585082 2.9741764 -4.9242597 0.86804193 -2.2201135 4.9564266 4.3773966 -0.7772858 -1.3737569 -0.36490515 1.6662805 2.1843753 -0.9023168 -2.206062 1.0317706 -0.6985667 -4.082399 -0.77226055 0.83625674 1.3314309 -0.6629572 3.886671 0.69361013 -2.2283132 1.2086908 0.46794835 2.7510636 2.008899 -1.2852986 -2.4399214 -3.2826355 3.4751322 -3.4488666 1.9710742 -3.628088 0.56610274 -4.4053106 -1.7776306 1.059566 -1.6290126 0.42689157 0.07303941 0.9249672 2.6716156 1.2509328 3.3826797 -3.9416254 2.5097818 7.6223474 5.0149345 -1.2706712 2.067845 3.5779889 0.8354377 -1.3866303 -8.291735 -2.7172213 -4.6962566 2.968286 4.1200185 -0.7180892 3.4034572 -0.8362625 2.8021708 -1.2450659 3.252187 2.545231 3.9869704 -3.1908488 2.8941817 -3.547011 2.584371 1.749407 1.3722193 2.9386468	1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)pentan-1-one is a differentiation-inducing factor that is pentaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has a role as a eukaryotic metabolite and a signalling molecule. It is a dichlorobenzene, a differentiation-inducing factor, a monomethoxybenzene and a member of resorcinols.
4937	-0.57763135 5.4589396 -2.868396 -5.431883 0.26933214 -1.1496258 -4.5360336 1.0095917 -1.9900498 0.4878475 6.821028 -6.5863566 0.4892224 5.4850106 0.6144623 -2.6873732 -2.1475565 -1.7310272 -8.448595 3.0404065 -6.1688046 -2.4296348 -1.2599051 -3.0657816 -5.3484936 0.20108564 0.5276698 5.5740175 -0.22107485 -2.613122 2.816273 -0.50713164 -0.100019366 7.2412443 4.763048 5.132006 0.8924383 0.32382232 0.95707047 -1.3311294 0.96997213 -0.68517554 -4.4767165 -3.2373524 -3.4990542 -2.877142 5.193064 -2.4254324 1.8679492 5.4434166 3.7204995 1.5506153 3.281636 3.1025145 3.3124285 0.8860419 1.6318246 0.4532935 -3.7767284 -2.063457 0.3525704 -2.524356 4.0990777 4.395342 -2.0705192 -1.0713193 3.4242933 4.139486 -1.9412786 1.1502266 -0.32703543 2.137324 -7.5276036 -2.0890098 -2.9960706 2.3640265 -3.2319436 3.5884094 4.76511 5.5655026 -1.4222875 -0.54803884 0.29281655 2.4411929 -0.59363306 -1.5828402 -1.4028499 0.75968987 6.6933346 -2.4634972 -4.47849 -4.1387115 -0.16506973 1.2719263 0.41279796 4.8521667 -0.7228301 2.8315072 -1.233657 3.5017169 1.216838 -2.896955 -3.238613 -0.26099125 0.07592038 -1.7788777 -1.9690983 1.5941598 -1.5714444 3.456874 -5.0569844 -5.25012 -5.6812806 -3.047886 2.8897138 -2.475802 1.732183 4.854193 -0.16066927 5.1535735 3.978541 -1.9650425 -4.0917077 -0.005475953 4.9863505 -2.9683225 10.778864 3.4916618 -2.5075815 2.3387928 5.202596 -1.7192931 -8.052503 3.5640273 3.5954704 -0.31473815 -1.9530133 -0.97433364 6.5859227 2.272573 -2.515228 -3.8271472 -3.5068226 3.0569398 1.388969 -6.4265094 -3.854725 3.7495372 -7.09973 -0.8900045 2.2394927 -1.1352297 -8.32239 3.5422125 0.25684923 -3.733866 2.2290103 1.510806 0.49096122 -5.1612153 0.8580742 -1.4848042 -5.9769 -3.6781237 1.6203988 -2.4143887 4.9649887 3.960248 -0.23176548 -1.234038 -1.5857372 -0.4197052 3.0173461 -1.0784497 0.10743147 -3.5572867 2.878052 1.7454283 -3.1791985 -3.3646076 1.5866275 -0.107683614 1.3592815 1.282432 3.9180968 1.0539212 -1.2648492 4.4052157 0.6228025 1.2624251 5.2434587 1.4981861 -2.17067 -3.5848675 0.5776984 -2.6401882 -1.8765137 -1.8348758 2.0284567 -1.3142447 3.4368315 -2.6490557 2.1328394 3.5792065 -1.9087793 2.2954178 -1.033571 -0.08655325 5.0681396 -0.64558333 -1.7347294 2.7223058 3.0801167 5.2368474 0.5159641 5.2524056 0.76207805 2.8977222 -2.7330875 1.5756683 1.4376296 -9.359887 -3.95074 -0.07076225 -5.141647 0.95829076 3.838532 -5.7989483 1.3303351 0.907719 -1.1514043 4.076645 -0.7563558 -4.4012313 3.1523483 2.1145334 2.4253755 0.18386109 2.7173212 2.2829175 -0.039489865 -1.0754344 1.629823 -1.5511011 0.8233236 1.7644614 1.67758 0.028855875 -1.1265106 0.23912041 1.6488507 1.614937 5.3803425 1.059959 -3.7362616 -1.8592298 2.5133722 0.23655851 1.4767236 -0.84569645 0.9995882 0.5458703 -4.348339 4.7281914 -1.0953807 3.189589 -0.5485841 2.069097 2.9570262 2.3990052 0.9858043 -1.8946917 1.2890301 1.8843446 8.179402 -5.2836423 5.4726067 1.8058689 1.464349 -0.34956628 -3.5961354 -1.7171409 0.32184976 5.8704166 4.683937 1.4716583 0.095013335 -0.48883662 0.9696625 -4.2091966 2.2463794 0.80473816 2.4302857 -7.2810116 -0.97185975 -3.9705303 -1.9019803 4.4661555 -2.8094156 -1.1530166	Propazine is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine.
71627257	-4.1092877 23.582247 13.217542 -1.1811874 5.2283163 -57.203888 4.0371003 0.42163414 34.107754 11.051856 -2.999925 -16.642277 -29.183632 22.344498 14.130592 -8.713613 14.319211 -21.095974 -71.62075 32.294403 -16.791996 -39.898006 -31.044903 -16.912325 -28.477583 9.422951 4.1659427 17.924702 3.5796528 -15.589011 6.010116 -4.1715765 8.99848 25.236477 51.436123 -1.2775674 -15.383178 31.930035 4.6568384 0.1018975 -33.828896 6.4567795 -6.8732495 3.8544118 -10.07426 1.2001199 -3.7729208 20.23058 -2.058336 60.428696 19.297089 -8.107951 27.811666 1.9733281 41.952705 -0.15009665 -10.2572775 24.173117 -10.501972 -6.987642 8.485701 -22.852684 1.5067911 18.305727 -13.496892 -2.8031862 9.174506 11.449897 -3.3334074 -22.707312 1.390835 13.573855 -24.012278 15.714239 1.5652122 -17.446901 -45.07726 35.858288 -5.169859 7.3780856 -23.97531 -20.09665 -13.002016 8.223102 14.201874 -3.8114028 27.414736 9.117683 24.046202 -12.763015 -1.9535087 -1.2817471 -1.1843003 4.7359886 -3.5111234 -17.407476 22.67009 8.9240675 2.2311757 -7.038185 26.99894 0.4397207 -38.050716 -0.74412996 24.941114 14.714207 1.8389869 5.507378 6.571826 13.175574 -19.993423 19.72195 12.637404 -7.444824 42.735554 -26.884226 -13.992753 12.316032 30.8314 23.711002 30.81596 10.713437 -37.81919 -9.464301 15.342294 -59.895725 44.1987 22.898466 -34.911896 22.91779 1.7119147 6.4121532 -29.918455 44.139423 62.269432 14.661206 17.957724 -8.03439 41.352745 37.539116 -26.72846 2.019641 12.400243 11.302609 64.79121 -21.324759 -24.903528 47.95298 -38.301933 8.983645 29.943913 12.4081545 -25.301016 9.377549 -4.72143 22.282602 53.080296 30.798931 56.53733 -11.705673 -50.975082 3.5121753 -24.09823 -2.6850245 19.019407 -6.4546504 82.28601 21.040916 -26.903976 1.2824581 23.420357 31.826094 22.290491 -10.616044 -8.657827 3.1782684 36.409187 32.042152 -10.952644 -6.966331 -31.117323 7.4255404 -28.50489 -1.629211 6.4190664 -9.668511 12.118474 -25.120192 9.684899 -2.597794 18.920637 18.154873 4.316997 19.747787 0.94628763 22.893923 2.726583 4.3482437 6.694386 6.324159 2.1289897 -3.8615663 17.136446 37.997593 17.336874 -5.4407053 -11.029415 1.915033 -3.0058181 24.37439 4.661005 -7.7392206 -23.093632 -15.306854 -16.095936 22.943302 -7.011678 1.3897276 15.041604 -20.373398 -8.294528 -5.8006806 0.64613396 27.100855 -14.694571 -29.262972 -29.717136 5.789815 14.594433 12.40427 1.4277526 7.8747973 8.945131 5.1527805 -7.853203 3.854588 37.41589 -1.0257663 -38.923378 -16.438496 -10.943853 -7.7088184 -0.9548171 -4.6605816 26.540768 8.3701105 3.8954976 -21.511354 -5.971845 -3.9258015 9.583041 8.5453415 -18.586304 15.8567915 21.620031 24.5805 -0.19964069 -46.24474 -21.481884 9.7191 -21.545868 -18.677588 8.922566 -3.3760068 9.183465 -14.330347 21.740705 11.6725025 26.308046 -4.775882 0.38914913 3.5382698 2.4443734 0.45734096 45.08967 44.699234 -3.4705052 -21.860083 21.023115 16.604649 4.9018984 -13.160066 2.5763667 -2.4740639 30.504604 -24.748129 -16.769636 -13.23995 35.077824 10.788263 11.135931 -13.684098 50.073147 -2.5692165 15.801192 -39.808117 -4.99773 -11.42865 22.990633 12.003898	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2 is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries two alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl units linked (1->3) and (1->6).
7968	-0.43017477 2.9726412 -0.9437652 -0.88690555 -0.14370117 -2.6002662 -3.3931522 1.4684144 -1.2371056 1.4830372 1.4996774 -1.7575291 -0.33873135 2.533388 0.98963314 -1.2981434 1.5171738 0.38641268 -3.9684532 1.1482532 -1.5003045 -2.0505085 -1.0451316 -1.3205106 -0.16131555 -0.55273485 -0.94416 2.098103 -0.71867347 -2.3798442 -0.43933707 -0.34633076 0.98210025 1.2429605 0.9065654 1.5587362 0.9672808 1.1082045 -0.7881228 -0.32884258 -0.403773 1.4653773 2.0326507 -1.5510722 -0.22421785 -1.9302883 2.4143245 -1.3429365 -0.8970475 1.330734 3.3179555 0.4904956 2.0410304 0.7717422 -0.9846194 0.22001486 -1.9357111 -2.757146 -1.8405883 0.61645716 0.41622525 -0.5623695 -0.4478714 1.0410923 -0.19172919 0.86765987 0.9542059 0.42995256 0.40046883 0.9636034 -0.38963598 0.4950001 0.49547297 1.026241 -0.74547046 -0.8368296 -1.4235578 3.0383925 1.4301589 1.8979254 0.73614335 -2.0965154 1.8185711 -0.31716076 -0.6424771 -0.37525153 0.96067584 -0.5018876 2.778597 -1.2485173 -0.70569205 -2.8404121 0.05369743 0.2472021 0.16355419 0.48276544 0.19917297 0.7266234 -1.3099214 -0.71442395 -2.6901715 -1.9807763 -2.126538 -1.4151382 2.2533534 0.95360047 0.18600883 -2.2332125 1.318971 -0.47435692 -1.6743637 -1.5680367 -1.7105066 -1.4377254 3.0253596 -1.351417 0.8505473 -0.33137727 0.75395966 2.1015673 0.37282142 -0.7942613 -1.9874064 -1.2133158 2.8347073 -2.473538 1.3640163 1.8723106 0.5700591 1.2517893 1.309693 0.6896985 -1.5739969 1.3778687 2.9052432 1.1123215 -0.12793481 -1.4222425 -0.3723727 2.2667928 -0.06776725 -0.6114392 -0.110782 1.8865945 3.9853306 -1.6044812 0.13283649 0.9809216 -2.5677443 -0.73670477 3.1986046 -1.4637027 -4.1928616 0.321863 0.04091093 -0.45062172 1.0824955 -0.21121243 0.37341824 -2.9658666 0.22181001 0.16991186 -1.2732964 -1.2171439 1.9453372 -0.24879327 3.8127367 1.341573 -2.0979924 -1.8847364 0.10135238 -0.35174447 2.3077183 -0.83292043 0.65600574 -1.6707438 1.5400244 0.42450252 -1.5511205 1.032371 1.7499373 -0.24759719 -3.187328 -0.55377245 0.10506387 0.31423807 -1.6501343 0.86163664 -0.24700253 -0.6228024 1.9577299 -1.8341401 0.3533321 0.32433856 -1.2544976 -0.9177419 2.4106731 -0.053191092 -1.1182537 -0.35446298 -0.9732782 -3.4362907 0.08925142 2.1366565 0.5291294 0.7145879 0.24417676 -0.7023526 2.2753613 1.4050527 0.04490103 1.928254 0.5990483 -0.3416479 1.4401038 0.5153688 -0.69811225 1.0556142 -0.6726518 -1.226199 0.519601 -3.8890388 -2.1197252 -1.2325103 -1.5965244 -0.06559706 3.0298707 -0.90839064 0.4047715 -1.5418487 0.6012897 2.753544 2.2067504 -0.22789437 -1.7680631 -0.5024675 -1.5489584 0.7491728 0.85120016 -1.7564591 0.050326504 -1.9925374 -2.311775 0.69680965 -0.22271538 -1.213431 1.3440881 0.20580319 -1.7812688 0.47536486 1.4515498 1.7111828 0.731325 -0.981398 -1.4557505 0.38093388 0.92824084 -1.3764673 -0.7998732 -2.109748 -0.82989144 -0.45715117 -1.0236009 2.601153 -2.6703215 -0.8976889 -2.3798566 0.031577438 -0.53583974 2.1802225 0.683807 -1.0201573 -0.058137596 2.0576932 3.7040887 -0.8745601 1.134937 1.8118033 0.45238253 0.2606073 -3.7116852 -2.4899597 -1.266676 2.9029405 1.1604921 -1.4748924 0.82648516 -0.810267 2.853636 0.5582478 0.0017466694 1.2947042 3.4741383 -0.36738533 0.78979063 -1.8778577 0.91028607 -0.56376034 -0.6412605 2.3701925	4H-pyran-4-one is a pyranone that is 4H-pyran substituted by an oxo group at position 4. It derives from a hydride of a 4H-pyran.
101070933	4.130577 12.343198 1.7297196 -13.660351 -2.1529925 -14.630196 -6.8277345 6.68701 -12.93522 7.810796 14.7367735 -13.453999 6.764014 -0.7186348 0.051119573 -10.137535 4.826098 4.407689 -20.626808 8.879517 -8.3070135 -10.094375 -4.113502 -16.43103 -7.8779764 7.3399463 9.326405 13.672558 -9.629834 -14.615589 -1.6787137 -7.6209164 -2.294119 13.209637 15.098042 12.731578 -2.5130649 12.91021 2.123711 13.411272 -1.6216091 -6.993331 -1.1704057 -0.7794455 -16.219639 4.0557346 -1.1737393 3.517118 -6.389589 7.628178 13.129447 7.540795 5.808252 10.403644 5.5541487 -4.6323595 2.5721147 1.211804 1.2965361 -8.206561 -1.165081 -12.775279 5.123642 16.197626 -2.6643374 4.714931 6.3130236 1.9198663 4.7592697 -5.823803 7.8919272 5.115355 -11.82435 2.4260516 -6.484605 1.4141045 -9.964913 6.947363 2.6515634 9.460811 -12.394426 -4.1387568 -0.8611896 15.613307 6.6919723 -5.488408 -3.904756 3.627831 14.485877 -5.0662837 2.0714011 4.596762 7.1950884 4.9046097 -1.2749044 2.5287466 0.5599665 -2.0591254 -2.8557038 4.4100156 7.6793613 3.7247567 -9.360927 -6.545232 -7.0395117 3.4575562 -4.9071913 1.3806089 1.9571712 11.464076 -9.070456 -3.8594363 -16.798428 -4.104465 -1.482277 -1.2363076 -5.4929485 11.052402 7.1756806 14.330581 14.419473 -0.16627449 -1.5050617 0.22579236 10.018815 -21.406887 17.453186 17.896877 -5.139587 9.650598 17.282818 -3.3310752 -8.893801 9.5554085 13.393631 -7.8552985 -1.1217308 1.1855094 24.320938 3.8664024 -3.6557925 -0.79961944 5.419592 10.806548 17.688583 -23.676569 -6.9303584 13.212605 -11.46364 -0.07262559 0.98989636 -2.5428262 -13.518845 6.613396 -0.4735683 -0.41395277 6.1844745 13.401769 19.783936 -5.5567994 -20.09806 7.3195796 -3.4156032 -10.521943 10.277252 -6.461699 14.417034 14.467551 -8.35795 6.058084 -2.3152394 13.667065 0.6444882 4.157197 -3.0431144 0.60639006 24.454275 11.287133 -14.603703 -16.26591 8.527237 -1.1649363 -12.296793 3.447295 11.899389 7.695791 -9.049402 -1.1679885 6.884364 10.917682 9.527626 17.228395 3.5044756 -8.925844 0.80005836 6.2396107 10.166832 6.2644787 8.445942 -0.6939131 -4.8419194 0.22191691 3.8409111 4.2699227 1.4381611 -6.930994 5.105839 -1.8071077 8.569502 1.4851043 -0.41130465 4.2758284 7.57703 -8.785518 7.815441 -0.39091957 -8.034865 -6.287083 11.272447 -2.4306402 -2.7308753 13.771505 -9.237339 7.7629557 -23.56991 5.888899 -9.294827 3.183631 -10.671 9.737977 4.441591 5.836716 -7.96349 -9.031397 5.7793727 0.43062046 10.442309 -4.379255 -8.59923 -7.8809233 -0.34306437 -1.0437509 0.9264629 -5.7705564 2.029131 1.3485627 -2.5460153 -3.04102 -9.525181 11.079098 14.79753 4.400242 -0.90330344 4.1828475 0.19340232 -5.498063 16.374416 -5.367285 -7.174224 -6.3311057 6.187605 -13.267189 -4.843952 -4.091047 4.7763195 4.134328 12.77083 0.30562267 14.746638 -6.5407457 -6.647891 -2.5701313 5.2015214 7.3474164 6.934142 10.567338 -2.9514651 1.9669102 4.6068964 -5.7980347 -14.0761595 6.956293 -3.994731 4.1816516 14.455569 6.506567 2.038725 -0.942386 12.36348 4.9312778 17.69956 0.8283986 9.842805 -4.5903754 0.6831527 -9.135192 2.8657644 3.0939674 8.884714 6.4930935	Leukotriene C4 methyl ester is the methyl ester of leukotriene C4, the esterified acid group being the one forming position 1 of the icosatetraenyl chain. Leukotriene C4 methyl ester is a more lipid-soluble form of leukotriene C4. It is a methyl ester and a leukotriene. It derives from a leukotriene C4.
5287554	-0.44413036 6.2086434 -6.809018 -15.948982 -9.180962 -5.168693 -9.39604 8.098604 -7.0673256 11.700894 12.182135 -11.36111 11.8401575 11.5472 7.207854 -13.505261 9.080715 2.9884043 -22.621508 -9.584341 1.2083826 -8.876855 -5.3635473 -17.324774 -4.7420464 -3.3746498 4.0945253 28.797585 -9.317937 -12.659097 -3.7583184 -0.08475797 4.8018103 4.0811944 13.998141 11.048924 -0.64066005 7.5102015 1.0796618 -0.39215446 10.598577 -5.8121758 1.4742489 -15.824498 -13.117587 2.8926115 3.3431084 0.6860256 -1.4206283 8.816193 14.549825 -5.744481 13.714555 17.30658 5.361235 -4.656189 -6.4733357 -9.192991 -2.9354982 -9.563178 6.5819573 -8.665503 -2.162528 16.439615 -8.710766 7.31048 4.32369 -2.2244666 9.871247 3.172517 9.46566 6.9028244 -17.774723 1.8023679 -5.814512 -0.6663064 -12.45318 8.820828 12.298478 -1.0903459 -8.697916 -1.4043308 -2.526421 8.928182 2.0885668 0.35626125 2.562883 -7.133395 14.116902 -6.467327 -3.449006 2.8299925 14.638897 1.814445 -0.38228703 1.1386877 9.034139 1.3394104 2.2816463 -1.537575 1.405081 -5.948483 -15.371867 -8.078137 -3.345233 7.750709 -0.53230995 -5.135997 9.418638 5.7550063 -6.471325 1.7398208 -20.443634 -5.0720935 -2.3787084 -7.666833 -5.1425095 5.1546392 9.746998 22.39494 15.326152 1.504962 12.136869 5.5092096 6.999666 -26.626879 15.932817 14.558272 -2.2944965 13.833974 13.250346 -4.5055313 -17.923962 7.3777475 18.798939 -1.0786883 -2.7745283 3.636146 28.687496 19.56673 -14.133619 -0.5112849 -5.0734572 13.11369 12.988121 -38.0899 -6.24145 3.6043081 -24.136036 3.278849 -4.0803103 -4.6181784 -32.871807 12.552127 6.1946783 -4.9869556 10.648068 18.352144 22.741383 -15.1795635 -21.654501 7.885602 -5.4131784 -15.533317 7.936753 -2.3544655 5.40215 18.305298 -10.951809 2.0399249 5.1167173 14.299712 0.3175705 5.488068 -8.730169 -7.1660852 20.164265 13.903441 -11.318502 -7.301288 4.5775795 -0.13672331 -15.311631 -3.7557127 13.814181 3.6891253 -13.821622 6.359466 -0.23398073 3.3574257 2.8657827 20.004833 7.0474563 -7.66363 -1.4144695 0.06286268 13.121274 -0.30965337 3.9623775 7.7134824 -0.8344309 -5.335518 7.51076 9.291078 -2.4320188 -2.2137985 4.7441826 -10.391377 8.225235 0.16571069 -9.692109 13.076672 3.4141536 -12.396452 10.38458 -4.4448676 4.5251303 0.17746833 11.913954 -4.6644034 0.5800327 10.02023 -13.300456 6.08887 -24.141045 9.767235 0.12983736 1.4940658 0.7346809 0.32022196 3.998991 8.541695 -4.0667644 -12.975299 5.5563393 1.660463 4.0857625 -9.119063 -4.740471 -13.835464 -3.9915159 1.4488715 -4.3524885 -5.9746885 -5.16553 2.7081814 3.307168 -0.47706974 -8.414508 13.803207 6.8939166 1.7274408 2.813155 0.6987599 1.7745768 -5.7919173 11.952985 -10.937661 -3.7970634 -9.259659 -2.945764 -20.443357 -11.87791 3.467566 -2.827087 12.321219 7.4172363 6.8708553 6.146675 -1.9071271 -7.0020676 -4.780196 7.725433 12.628812 3.7144365 9.475296 1.6754944 6.339534 7.8285866 -3.0474758 -23.600296 12.038896 -13.200865 1.223952 12.742051 -3.9564347 -1.0714355 -2.2207847 21.300049 12.671279 12.515351 8.242458 12.697505 3.2144294 0.18730201 -12.842473 7.034549 7.79138 3.798865 7.569376	Menaquinone-7 is a menaquinone whose side-chain contains seven isoprene units in an all-trans-configutation. It has a role as a Mycoplasma genitalium metabolite.
131708310	-25.113518 42.42523 -1.9755073 8.137155 10.584672 -176.82668 11.709495 14.586317 76.29449 33.114 27.831053 -46.24354 -69.75025 46.65504 67.304924 -48.00547 12.704925 -52.418835 -169.84956 95.74636 -83.963196 -94.93704 -58.28742 -45.156044 -50.30053 0.37972754 9.234315 50.95983 -35.129993 -25.149551 -13.032588 -2.2616665 12.457917 92.19738 90.002205 28.670506 -39.92944 83.75987 3.579212 -12.740195 -62.593365 36.301315 8.056946 29.245728 -42.195408 -7.5768685 22.53737 9.696547 -28.998812 148.03548 45.70109 13.297858 88.06702 43.23766 77.430824 39.23047 -62.93104 68.721054 -37.96201 -29.766119 52.716827 -46.605354 -3.3707554 33.838013 -81.05502 10.086296 38.93318 33.26091 21.365547 -29.394218 26.01944 3.5855753 -51.562206 21.315107 -14.10554 -70.0004 -136.19691 102.496155 36.19758 66.15305 -36.36802 -63.252113 -32.44425 40.536896 31.368286 -32.081364 -2.5520697 36.73485 64.638115 -15.02379 -5.0510097 -12.546758 -37.63794 42.479908 -13.096683 -28.700954 98.205315 -21.891811 -5.8857536 -4.1250997 10.203493 0.8767869 -109.4589 15.594193 60.27952 22.56893 -36.134785 -28.023048 17.217432 29.057499 -109.99795 40.880833 33.082645 -22.455675 80.952385 -42.365948 -12.295096 50.907803 49.037098 97.27452 82.96711 22.829508 -86.40684 -76.73312 74.55136 -113.37596 135.26059 29.778345 -75.03029 56.832993 14.370513 5.7873507 -62.09696 120.5072 124.11918 23.04995 67.01322 -40.716774 89.23716 88.34786 -67.57671 -14.76337 16.531181 15.396453 170.85902 -44.65001 -67.31819 108.67477 -58.69266 0.49784485 76.33408 -13.617709 -6.0746546 -11.835623 2.1519885 50.080875 119.100914 37.45205 116.382355 -15.665706 -109.73039 5.5153146 -78.830215 34.96857 33.680325 -31.131102 180.9872 40.184048 -99.196465 -25.634777 82.617165 73.36953 69.1066 -9.484567 -23.854984 20.292025 111.898125 106.28584 -23.381456 -18.692947 -61.97864 64.91677 -77.368675 6.8302956 22.048021 14.764622 14.046838 -40.28222 40.611004 -0.22850847 61.515987 55.410915 53.478695 64.6013 2.6354437 7.437693 55.425903 9.831137 -0.6670865 -0.44187608 -29.758919 -61.815468 74.15817 113.66477 42.21598 22.957998 -10.385342 17.92181 10.869841 82.08506 -18.331055 -19.07728 -56.483643 -17.943844 -0.9058772 51.538013 -9.851986 -31.380562 4.15271 -42.929295 -47.07813 -11.432168 -42.531326 64.20954 -21.327019 -88.68607 -55.302635 57.208797 40.894226 45.145336 1.378822 65.26259 17.98875 20.194883 -11.665532 13.830649 85.74298 -1.5884533 -116.69406 -46.961533 -16.338997 -17.966885 -11.567817 -0.20724902 22.772066 11.7167635 55.79581 -70.510925 -36.333496 -29.789032 17.252789 38.570065 -25.541172 37.93275 1.2967329 46.855934 10.978298 -101.11045 -26.627674 23.045858 -29.414305 -44.620182 35.117443 3.3097568 2.9424462 -61.76156 37.452663 50.001534 49.709892 13.191772 10.514571 -11.898316 8.517968 50.9877 120.97988 65.435555 -9.37064 -55.405796 69.805916 17.145798 -28.434189 -26.592157 10.851406 42.168545 106.58274 -88.38537 -0.5631885 -27.755247 107.8779 27.836054 81.29629 -79.24302 127.69703 -24.50235 10.270531 -94.4346 -28.79961 -35.93699 87.305 28.851624	HP_dp14_0002 is a heparin tetradecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]4-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin tetradecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.
9546726	6.17215 12.436441 4.0574694 -11.767853 4.992171 -11.395748 -6.0888777 11.818361 -7.862148 7.543159 12.053756 -13.634476 3.0188196 -5.0803156 -3.514288 -7.2613363 0.50679964 11.543659 -19.902483 0.662602 -9.832821 -6.431041 -0.9172036 -22.601334 -6.823262 12.316109 -0.3255038 17.60787 -11.814922 -11.2623625 1.6651267 -8.459249 -2.758376 11.173604 15.612814 9.985713 -8.223618 25.919575 -3.5525215 10.982356 -4.8667207 -14.175477 -3.1689794 -7.4788065 -20.59216 0.17709094 -3.4341824 6.8636785 -1.743052 11.309258 14.79449 6.355965 11.069678 10.494423 9.849577 -14.429085 2.7195826 -3.4312441 -1.692781 -8.384061 -3.7108612 -19.04641 4.3465395 24.481083 9.07445 2.0270548 0.5101011 -3.426212 9.945476 -2.3200612 0.37242898 -0.56355894 -12.105794 11.715416 -4.450257 2.1813285 -5.8981133 13.393502 4.032551 4.9754705 -12.702464 -3.3188548 0.12864307 12.804224 3.1379752 -0.4635262 8.044947 7.8255787 24.519733 -12.908793 3.7022355 10.965529 11.417391 -2.1681821 -1.8694631 -2.3677194 6.6741276 -2.850052 12.679918 13.169392 11.787244 9.925291 -9.922693 -1.9309647 -17.387165 7.6507664 4.961647 -0.44486433 7.0575356 19.287527 -9.745562 7.6848416 -17.05364 -2.5230088 3.8698246 0.24348798 -5.1622777 6.1988983 11.957536 16.226847 22.51149 6.061743 -14.379667 -0.9186041 8.821286 -30.117167 17.452875 22.108032 2.2748272 15.88563 22.191916 -12.419301 -8.927573 11.247293 16.759037 -4.4178944 8.75978 6.664577 26.693466 3.398803 -11.72166 1.3808757 -0.55300874 9.342362 22.38341 -29.56973 -9.058336 24.343313 -18.80014 3.561035 7.851583 1.6680537 -14.516146 4.4439087 -10.395888 8.88839 13.785542 22.356745 29.860697 -3.817976 -21.304148 3.8368862 -13.963703 -13.522961 14.886165 -0.25391498 14.667498 17.728313 -11.580547 13.515904 10.538289 17.210354 -1.2865984 1.3105887 -5.0713124 -2.9429157 28.30226 9.978098 -20.916315 -22.789902 2.1285653 2.5920837 -9.166039 1.502411 14.782892 9.366837 -2.2067208 0.7711671 9.75905 14.707581 5.543811 25.870768 -3.025652 -2.2320223 -1.5555336 3.3419871 4.004395 12.4775915 7.35864 3.190391 -15.500263 -2.88622 8.397347 8.503335 5.1507263 -11.490639 1.1340702 0.6777536 0.8398254 4.220544 -8.8668165 -1.8473315 8.915837 -17.067743 -0.17118594 -0.48044962 -11.524542 -3.2340558 19.344498 -5.260029 -7.4464207 10.871805 -10.911366 10.417944 -34.535706 2.7037723 -11.456514 0.9538237 -11.23288 11.869968 2.559266 6.255286 -10.96599 -10.026493 1.9110277 2.6887007 24.584564 -0.87551177 -9.512766 -0.1314109 -0.93664205 -3.5860593 6.6878066 -5.3658643 7.5541744 4.648444 3.7018769 -4.5059605 -5.745133 15.003589 12.033759 -1.8547199 -1.5897102 1.7462192 3.6520777 -4.558864 11.235388 -17.58211 -11.868398 -7.3351946 4.5040865 -11.135099 -1.0831108 -9.187905 14.190361 -1.6503928 2.2117033 -10.491132 13.717397 -7.4495997 -10.020454 -4.810294 5.409592 1.4890759 5.0745854 24.011103 -8.162116 -12.508125 13.093236 -6.071459 -7.184613 -3.4678547 -8.079527 -4.9298263 17.00317 5.86816 4.684185 -5.406272 11.891109 8.581169 16.077444 3.053496 12.553162 -2.2216988 9.197541 -13.396569 7.469214 0.6185219 6.9667497 11.184732	1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 11Z-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and a hexadecanoic acid.
12313859	2.8082745 4.335286 -1.165344 -2.1958206 0.45972306 -1.0887172 -5.998711 0.77306366 -2.573371 2.822173 3.4524088 -2.3065324 0.5007023 4.6084704 0.7143304 0.56444556 1.9874879 0.8063778 -1.3940438 2.4520888 -2.7816827 0.8966577 -3.3715963 -2.670658 -1.737437 0.55446714 -1.378159 6.28178 -1.5986513 -1.2419384 0.63462555 -0.06795871 0.4310643 1.7684141 1.4466057 -0.8937408 1.8026094 1.1194841 -0.23302476 -1.6129466 -3.6321616 1.2972558 3.9513135 0.5623666 -0.6902555 -2.9171143 4.568839 -4.4557242 -1.2235274 -0.8571068 3.5063486 -1.8266842 2.8194551 -0.09337527 -0.44402435 1.234052 -1.3748782 0.61078537 -3.0490417 -0.042105123 1.7464435 -2.2951508 -1.6177866 4.3726296 1.144676 0.9161582 -1.1530017 -0.9410456 0.59377193 0.13414343 -2.0060208 1.6337258 -0.42212683 -0.9240634 0.3289982 -0.78643316 -3.7876465 4.532527 3.691369 2.1690912 0.8307674 -0.61318946 0.72569 1.2083606 -1.3385592 -2.1735156 2.2255013 -2.3915625 8.031893 -1.8808903 -1.6591656 -3.3096135 -1.7617755 1.1168993 -2.978424 1.8311951 -0.41635412 0.4879113 -1.5636392 -0.18879476 -0.07802139 -3.777093 -3.974357 -0.9153675 1.0517043 2.2769592 -2.417361 -4.602986 -0.42247504 2.5763648 -2.357605 -0.41573268 0.62500954 -1.2095673 4.0273714 -2.3652952 -0.0056300014 0.5096272 2.947516 2.2243664 0.9977936 -0.46776706 -2.4932413 -1.0310314 5.2545776 -5.7163186 4.991744 1.9768149 1.552005 2.680119 0.73479 0.3327018 -4.7320814 1.729193 3.991294 2.7119348 2.1197946 -1.7263887 0.9204554 2.9849188 -0.6434605 1.3411344 0.9376597 1.7055242 2.3315296 -3.7668703 -0.59874344 3.0949106 -3.7815702 1.2832519 1.9992425 -1.7156065 -4.1060357 -0.72534436 0.92429405 -1.2403302 0.30390498 0.10336326 1.36165 -3.3033876 -1.5596722 0.9776807 -4.536304 -1.9028797 -1.7721994 -3.0137713 5.6665993 1.4912285 -1.658755 -1.9682624 -0.8260047 -1.4087952 4.1518435 0.483445 0.18901376 -1.6514697 -0.77813804 1.5381352 -1.7215916 1.7276987 0.9699288 2.7236543 -3.512761 -2.640168 2.8683877 -0.26241556 -1.9914273 0.7749483 -1.5957661 1.3936278 6.1075897 1.2322731 1.5437355 -1.2679528 -3.1685264 -2.424099 1.1893407 -0.91256803 0.18816656 1.0374317 3.3433106 -4.27912 2.4161139 4.178445 1.9229246 3.2417634 0.4893317 0.808385 3.1090758 5.3160663 -0.9701702 0.62912405 0.07454346 0.8489965 1.0336336 1.3517253 -0.081403896 -1.4161856 -1.1165458 0.1479996 3.874837 -6.178912 -3.2909586 -2.596079 -1.6566283 -3.0671468 2.9796095 -3.3490207 0.814214 -0.60031754 -0.12900835 3.1337245 3.709201 -0.84431964 0.9037649 3.3475316 -1.7400956 1.2312796 0.6377514 -0.5940572 -1.122446 -4.680283 -4.216514 0.5459134 -1.9208833 -0.46789694 4.0562067 2.6213758 -2.2020237 -1.0815886 0.7779826 3.8455493 2.9133544 -1.8913643 -2.049454 2.9154336 3.6495109 -4.2315125 -0.5036331 -2.675336 -2.74521 1.3578233 -2.097822 0.9056017 -4.026623 -1.9836483 -3.5328155 -0.79541016 2.346781 3.8157167 0.30440956 -1.7160058 2.592435 5.726969 6.15519 -4.8697577 0.64181465 -0.059341572 -2.7963781 -1.730956 -5.099092 -4.723248 -4.5527563 2.551175 1.4722385 -3.5567653 1.0134867 -3.2408044 1.1496236 -0.57938063 2.5150762 1.5374748 3.8153608 0.1084326 1.9766824 -4.520926 0.41378057 -0.6092539 -0.43084925 2.920507	Trans-(S)-nicotine N(1')-oxide is an (S)-nicotine N(1')-oxide in which the N(1')-methyl group is on the opposite side of the pyrrolidine ring to the pyridine substituent. The major species at pH 7.3.
86583353	9.337992 54.654053 15.757656 -30.27461 12.697996 -80.06082 -2.7498798 33.330345 9.950465 24.78403 26.54293 -47.294346 -21.036076 1.8640735 0.82814085 -19.893845 11.551047 4.402569 -105.77856 39.751354 -49.09445 -63.1647 -34.55214 -65.05211 -37.36736 34.23369 10.107441 57.61277 -24.486397 -40.531742 11.989371 -28.454882 -2.3881855 50.242313 74.799644 24.283543 -28.30089 88.399666 -9.965508 25.451923 -44.349766 -13.26164 -9.692318 -16.951977 -61.95811 -5.1388803 -10.3224945 30.683804 -9.17558 76.65662 56.994186 5.2131343 47.43783 29.47785 59.751736 -29.228111 3.7083685 20.452452 -18.318062 -27.92966 7.2858353 -65.282616 23.390306 80.56456 4.5446935 4.531195 17.83636 1.0344603 22.48448 -16.227955 -0.64058226 13.230571 -62.277252 41.611694 -8.906247 -6.7757425 -55.885056 58.022427 7.181952 22.234608 -59.742363 -29.467154 -11.389774 34.223446 23.453047 -16.764265 45.23839 26.059822 82.13115 -31.80795 4.445758 21.174847 19.511808 7.8504305 -11.065457 -6.787919 38.571228 -6.3822155 27.825628 18.375868 56.328644 23.767893 -59.698826 -13.849805 -15.3520975 22.877993 1.4930329 5.701021 17.088198 64.237144 -47.875565 25.335781 -30.329578 -4.378187 50.38972 -23.030378 -21.415798 27.819662 54.606544 51.745144 67.21295 26.079237 -76.545006 -11.464842 34.21526 -106.6653 82.26476 74.856026 -25.3785 52.812042 53.713192 -10.435754 -60.368294 70.51787 93.6886 -5.0860457 33.585846 7.5590854 105.395035 37.080944 -43.46059 -0.75951517 2.1411002 38.478252 106.64084 -90.986824 -33.45617 96.9453 -67.88478 15.678819 39.809856 17.348282 -63.069798 18.744871 -21.375715 36.95862 85.62584 81.824905 111.53136 -19.099558 -87.65641 6.7998004 -62.53644 -30.347157 42.74196 -12.53976 108.23349 51.685116 -56.460175 27.144205 42.180054 70.66369 22.177187 -5.4413123 -22.774685 -5.2441163 106.03811 61.432507 -54.418133 -59.95686 -19.985298 5.549025 -49.511555 8.365072 41.566326 15.602496 -0.03710846 -13.776336 37.379116 32.68705 35.206497 76.13259 2.609009 9.348559 -2.6205373 25.529587 20.177708 28.148363 17.007248 9.734788 -38.082863 -13.787833 38.95197 56.876247 31.34997 -25.378057 0.40281767 1.8588889 6.336041 37.749275 -4.290955 -13.029412 -0.97864926 -39.290806 -13.96565 20.947407 -38.36743 -5.8158283 57.601364 -23.685814 -23.601412 20.29979 -24.169916 51.38009 -92.001015 -21.362284 -49.444904 18.79809 -19.334616 41.49232 4.2689047 24.846264 -20.797148 -21.908216 4.5373526 5.541244 81.18902 -2.519629 -57.356976 -18.47532 -4.4758267 -8.574051 15.355564 -19.643578 49.56707 8.49677 6.417015 -31.040527 -22.653019 19.279814 40.463 7.5464864 -16.817686 21.77917 17.47503 12.237887 24.84092 -74.647736 -37.653477 -1.0366604 -9.362474 -41.467903 7.1230593 -25.414942 42.82067 -13.853909 21.417973 -12.2245035 55.977734 -26.297937 -14.5470295 -6.20161 12.58734 -2.710092 56.866287 80.26657 -28.086622 -52.52949 41.54166 2.2619429 -13.405547 -17.066587 -12.477223 -4.897083 61.224834 -15.014623 -4.2925653 -18.250164 50.2783 14.333538 50.370914 -18.54341 74.20282 -17.366766 22.712582 -81.5831 3.08638 -8.6283 39.499344 40.76863	Alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A) is a lipid A derivative that consists of a linear tetrasaccharide phosphate comprising an N-acetyl-alpha-D-glucosamine residue,an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence, with the Kdo residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the icsB mutant of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As and a dodecanoate ester.
21775505	4.390415 12.24905 2.8372386 -7.3620024 -3.3959517 -7.5879264 -8.842095 0.21213987 -12.475864 9.661271 17.657825 -6.864675 5.001978 2.0505302 2.526533 -3.309569 7.2702355 7.571087 -15.566543 4.029025 -0.57602364 -1.0589112 1.326009 -9.691054 -7.2239933 5.0709853 2.5729475 13.540305 -5.4825788 -7.385639 0.9323838 -8.027554 -7.0987196 4.5466294 17.861376 9.334787 0.18246856 11.200713 -0.045313925 6.0124326 2.6953073 -10.747575 -3.6321347 -2.9311826 -9.6110935 3.6991851 -0.13272822 3.7245755 -4.3246083 7.1461368 11.269382 7.9393735 9.378813 6.683473 3.5980353 -6.4770136 -1.6749319 2.6753829 -0.46468985 -5.7771053 0.67622495 -12.315615 -0.26115644 15.287368 3.102878 1.3619759 4.351853 -0.66249216 6.410311 -12.093632 5.3031244 -1.7636133 -4.932895 1.650156 -1.796973 4.8177605 -4.958516 11.832059 6.1066046 4.0321383 -4.9736156 1.6985874 3.8309965 13.689993 3.8192174 -1.1350069 -0.90557647 0.5823262 14.830317 -11.192361 2.8350565 2.336886 9.663506 -3.7778535 -2.9400768 -0.44516566 -0.8229739 1.760685 1.9235814 4.402747 5.8542523 0.6476971 -7.143158 -2.1385763 -9.695907 6.1916003 -1.7714373 2.0890417 5.2498455 8.687032 -5.584073 -0.40116787 -14.238203 -6.9549627 -0.5664717 3.5684984 -12.1132965 10.7039385 8.292249 10.167518 17.275751 0.21859345 4.5675917 0.86548144 12.756573 -23.447256 12.299838 17.872908 -7.211776 14.363088 11.731213 -8.872529 -6.0953255 4.082305 11.812933 -5.0031824 3.6377943 0.08695671 14.710036 6.4991035 -4.2614236 -0.7268419 3.9156117 5.4751134 12.128647 -19.453762 -4.0476847 12.918903 -10.074585 -1.1215322 -0.73106074 -2.1646917 -13.489678 2.8600008 -2.8777332 2.3458362 0.5944265 11.536752 18.682848 -5.1405315 -13.8172035 7.026188 -1.5046961 -6.14074 12.667809 1.8368772 4.47992 12.099367 -4.7923565 7.694101 0.65275526 9.222095 -0.12614512 4.251683 -0.36236298 3.6406288 15.445938 4.620246 -8.313135 -5.615365 -0.4717608 3.5422502 -6.3383136 0.1813159 9.216022 1.9668138 -4.149645 -1.4586227 5.6419544 8.100201 2.043581 13.280539 1.8233391 -1.4677969 4.478685 7.217495 9.182481 5.2782717 6.8647423 4.0570536 0.9862406 2.5204244 2.967585 0.11959252 5.8809547 -6.133677 0.35352725 -7.018101 3.4080138 -2.6676805 -4.3054795 3.6322205 9.483019 -11.298118 3.8530362 -3.5590072 2.8984263 -9.548356 8.2252445 -6.013711 -4.8715997 12.849004 -7.331141 5.457702 -20.76115 6.506452 -10.882194 -1.2598758 -5.90353 6.233347 8.269438 2.7502127 -0.3274617 -8.208678 4.631482 0.40493238 13.464246 -3.6639752 -12.201201 -9.256175 -2.9684865 -1.4194869 2.9976795 -3.6855383 1.0496744 6.439825 -4.3298607 1.0663922 -4.5873866 16.713835 11.68961 3.4732919 -1.5755919 1.4924822 6.438722 -8.408432 12.494862 -3.58364 -11.318748 -6.140507 6.449329 -6.248626 -4.4786425 -5.6334715 3.236574 2.0985003 8.920651 -4.4889755 11.181485 -3.9430938 -5.746278 -1.9408146 -1.6968707 2.4138842 -0.737751 18.180155 -1.0069872 1.5066465 10.861234 -5.0981555 -8.585091 8.955892 -4.4646606 3.922129 10.350662 10.219928 1.901888 -7.0662794 9.100528 9.478118 5.235945 1.5870454 8.445218 -2.5105836 6.2747684 -2.3307188 1.8377777 0.9413358 0.79758793 2.2388675	1-(all-cis-docosa-4,7,10,13,16,19-hexaenoyl)-glycerol is a 1-monoglyceride resulting from the formal condensation of the carboxy group of 1-all-cis-docosa-4,7,10,13,16,19-hexaenoic acid with one of the primary hydroxy groups of glycerol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
12771	-1.9873328 3.7949688 -4.5222898 -0.26767692 -1.2473933 -2.514249 -4.9511786 -0.21183771 0.5781832 0.5649442 3.0594816 -3.6081111 -0.15812752 5.0572004 1.4587084 0.57766485 2.0825205 0.54239273 -7.0738416 2.144133 -2.5400624 -4.059892 -0.5492151 -0.3818952 -0.61755407 -0.33951682 -2.1715915 4.4564705 0.35343975 -3.0555072 -2.5530117 -2.0467308 2.8549902 4.0178423 0.18624914 4.3930483 0.18785103 0.30262378 0.6605885 0.26452136 -0.371036 -1.0795425 2.047104 -3.852733 -0.83835506 -2.3476958 1.9535205 -3.8623261 -1.1888056 1.1916764 2.7716455 0.024675444 3.135889 2.333696 0.7983432 2.3737113 -2.293903 -2.279995 -2.0221686 -0.66327775 0.49005097 0.74895805 -1.7973506 0.6707107 -1.0928534 1.059567 2.2425606 4.835466 -1.5638779 2.1228848 1.5061191 2.2322216 -0.81887496 -0.39933383 -0.053437367 -1.7756875 -0.23957908 3.7282248 4.810686 4.3200836 0.7196644 -2.2162547 0.9244495 1.0621853 -0.9165771 -1.3701376 0.8383256 0.063777976 5.707232 -1.732072 -0.5201211 -1.6063908 0.6493814 0.8903756 -2.3996398 3.6414132 0.023257487 1.1277229 -2.7276485 -0.5200728 -0.4760383 -2.50573 -5.442018 -1.8325181 3.195672 -0.35298055 0.37611365 -1.2396328 -0.6537651 1.738559 -3.5115793 -2.7964149 -1.0978819 -2.14181 1.7041856 0.38726512 -0.0056847334 -0.6205007 0.18842945 1.178445 1.7480235 -3.3018224 -3.3883238 -1.8065257 2.0076783 -1.4637868 3.0055366 1.0604218 -0.4056226 1.4197294 2.699387 -0.33939984 -2.7844992 0.49553815 4.685857 2.4469438 1.8001497 0.22964536 1.360333 3.2580822 0.2609955 0.01302252 -1.8590771 0.36341232 1.8317674 -2.474502 -2.598642 0.67035425 -2.0076153 -1.878687 2.0810883 -1.9580204 -5.276795 0.32180274 0.8986994 -0.60935783 4.287644 -0.7551914 -3.2008493 -1.5938177 1.7159898 1.9115473 -2.8264704 -0.72125643 0.80455935 -2.9440892 5.113339 0.8438381 -3.4879403 -2.399536 -1.3741554 -0.36633843 3.012799 -2.045046 1.4650705 -3.4175496 1.3022401 -1.6373596 -1.0482984 1.931148 0.81139326 1.3708172 -4.2293987 -3.052442 0.99855983 0.1891045 -5.336097 4.3122087 -0.03514108 -0.77958894 3.6297183 1.4515707 1.3736897 -1.0460294 -2.3310642 -1.1330445 3.4152074 -2.605766 -1.4267898 -1.2957896 -0.22999826 -5.5055714 0.85285604 1.1633054 0.5514748 2.50116 -0.119686276 -2.346949 2.5985382 0.15906945 -1.8800023 5.623322 2.9757252 0.46775562 2.7133172 -1.0646935 -2.3317175 0.017010905 -2.2414567 0.12049462 2.1138518 -5.1752086 -0.57675636 -0.015064761 -0.9803709 -1.8708949 3.539563 -4.266155 1.8891768 -3.8310232 2.5516515 3.486221 3.4185631 -1.8799809 0.5853924 1.2711848 0.60206634 -0.8076792 -0.2911938 -0.30809548 -2.5195086 -3.1000235 -2.512135 2.746365 -2.841372 -3.1692815 3.9357445 0.21830231 -2.6322541 -2.2292726 1.9120892 1.1292361 -0.15079209 -0.6915009 -2.036481 -1.4888754 2.5007386 1.3237553 2.3533735 -1.5381603 -0.36052036 -0.9177537 -1.8922609 3.1732855 -2.5531864 -1.2529911 1.0714103 0.5593472 -0.7219917 1.1745201 1.9137517 -1.0777657 -0.4655344 4.7606835 4.2140236 -2.2338326 1.3230672 3.4483845 -0.01410611 -2.0788116 -5.690836 -3.039467 -1.1018093 3.02329 1.3677919 -0.19429839 -0.32556736 0.6030881 0.78425187 -0.66776216 -0.89370525 2.5828316 1.8555892 -1.0452086 1.9922674 -0.074648246 3.823893 1.6913679 -1.1819636 1.9329479	2,6-dichlorobenzoquinone is a member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 6 have been replaced by chlorines. A highly toxic and carcinogenic disinfection by-product found in drinking water. It has a role as a carcinogenic agent and a poison. It is a member of 1,4-benzoquinones and an organochlorine compound.
70698311	-8.8120165 30.716787 17.932762 -1.0722531 3.9915075 -81.1658 8.725786 -1.6269884 50.024868 16.329176 -3.2016158 -20.890255 -39.38286 28.953344 21.533014 -12.12303 21.204664 -33.85217 -97.84498 46.357803 -22.7808 -58.826687 -44.815075 -20.436964 -38.60573 10.118687 9.27709 24.08486 6.6453557 -23.140917 8.707 -6.230971 12.934477 35.27389 69.97974 -1.2410622 -20.090736 41.363182 9.413392 -0.46553534 -46.41453 15.190657 -8.473289 5.3005185 -11.836748 1.186413 -3.9088469 28.081442 -4.075799 84.80578 28.481411 -12.506797 39.883846 4.723233 61.706093 1.2393591 -16.053654 37.873417 -15.527879 -8.367467 16.620178 -30.28702 2.1214042 22.693056 -23.47581 -2.0440145 16.13733 16.527168 -3.8618867 -32.151505 2.8578486 19.074636 -37.571804 19.475058 1.9519181 -25.861048 -67.22395 47.233757 -5.963666 9.423981 -35.077785 -29.233253 -20.53401 10.601367 21.227028 -7.379009 37.760525 11.591741 31.00341 -15.337292 -4.0561104 -2.5120952 -1.6087884 11.550706 -5.9302945 -21.969643 34.818462 12.59948 0.5557164 -14.633686 38.11088 -2.37314 -55.375614 -1.6999621 37.26904 18.230494 -1.971984 6.4751 7.8335905 18.286104 -28.20019 26.082514 18.173115 -9.317833 59.576054 -38.06699 -19.02756 19.304548 42.709152 31.900547 39.53472 13.544438 -48.61979 -14.704002 24.84336 -80.51268 63.600372 31.593908 -50.256523 32.202885 -0.92966413 15.425285 -46.82001 64.47764 87.02326 19.813723 22.96543 -13.427121 59.23063 54.793045 -34.391285 0.6413888 16.295273 16.437687 90.121895 -28.989376 -32.063557 64.92879 -50.941055 10.292085 38.372013 16.999575 -37.851334 14.585765 -1.6060807 26.652552 73.66264 41.02884 78.823555 -17.072704 -73.13244 4.3652062 -34.22668 -1.9828442 24.486877 -10.32197 114.76117 29.639942 -41.56288 -0.39141273 32.252094 44.261845 33.35232 -11.925512 -12.568794 4.2205734 51.13485 48.414185 -11.6903715 -6.1440115 -44.263046 10.149478 -39.92008 0.08685182 5.475422 -15.395196 14.667193 -34.783672 13.014012 -5.438938 26.222002 21.607065 9.024928 27.990223 3.3356416 31.240704 5.933701 3.8168526 8.099165 9.372868 4.2667427 -5.827637 22.42088 53.841255 22.851767 -4.822173 -11.933833 2.1410975 -2.859729 33.789265 8.769221 -10.836398 -32.740406 -17.086967 -22.106112 33.80028 -8.882828 1.412232 20.41048 -26.70602 -10.202704 -6.1225147 -0.9496689 38.191086 -15.777487 -40.17525 -40.087406 11.068795 20.553173 18.25669 1.4169438 10.2294445 13.019912 7.0270753 -10.28206 5.3390007 46.893757 -2.8910685 -55.976154 -24.946827 -14.342699 -7.9078794 -2.3464665 -8.646061 35.163265 10.6105175 5.619844 -30.04963 -9.652405 -8.014432 12.783047 13.408245 -26.324373 22.381226 28.354322 35.837948 -0.97086406 -60.885303 -28.087627 15.166953 -30.1944 -25.84383 11.755306 -4.264144 8.939443 -18.459398 29.534786 20.998066 38.45301 -7.549826 3.8979015 4.1023636 4.198313 2.476254 62.854015 59.058613 -5.1942906 -28.369345 29.872679 25.917791 4.9429193 -14.073037 7.2254667 -0.07367578 40.223396 -36.12485 -24.204426 -17.943464 49.039555 14.075781 17.564014 -22.720669 70.58794 -4.863074 19.83027 -57.701073 -9.871406 -15.977967 33.36106 15.706958	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the anomeric configuration at the reducing-end GlcNAc residue is beta. It has a role as an epitope.
4440	-0.22695048 3.5767179 -2.1426082 -2.0964932 2.3608024 -5.414445 -6.3148537 3.5486398 -2.797079 2.3426898 5.1046286 -6.0898857 -0.28984162 9.290582 3.521289 -1.980839 4.865899 1.1964303 -5.9289618 6.3798 -7.0166874 -0.91275394 -4.4334807 -6.870547 -1.3031691 -0.52312976 1.055686 9.387236 -5.5119524 -2.8024673 -1.0404831 -0.23597065 1.2811391 5.6127715 2.4714608 2.5882592 1.4621109 4.7969933 -2.4218814 -1.1353772 -2.2524524 0.006906472 4.248046 0.07093565 -1.9725986 -2.0115533 7.386876 -3.703593 -0.08809914 4.253429 3.5301745 0.3551613 3.7894838 1.961939 -3.0828655 0.028544493 -2.5647926 -0.8160048 -4.81105 -2.2399623 0.55823916 -0.3509646 -1.2591653 3.3751256 -3.1626997 1.5333228 -2.2376928 0.7778019 1.1150944 0.9314754 -0.9653133 0.7851532 -1.4944228 -0.9571402 -1.1813697 -3.1473548 -3.9212885 7.9680142 7.2096047 8.641281 0.40429956 -2.3438773 -0.4287607 4.976119 0.2195699 -3.6465702 1.3595245 -2.3595266 8.516293 -3.2765827 -1.1225518 -2.1067524 -3.2065754 1.2943274 -1.4966354 3.093974 -0.534498 -0.74125874 -5.9447885 2.059451 -2.7762349 -3.844812 -7.761715 -0.17438143 4.3746905 1.1734415 -0.26938462 -6.3044605 -1.4957205 4.928613 -4.6559772 -3.016926 -1.8565286 -2.1822298 7.9749284 -6.219345 3.4776576 1.9925271 2.625026 9.558211 2.9311655 -0.12032603 -5.461158 -0.23131153 8.290729 -7.7348256 8.033728 4.184906 0.79526657 5.228882 6.3663836 -1.1278975 -8.564779 4.8025103 7.1411376 1.6465526 1.790639 -4.11801 4.1766357 7.5373306 -5.5785084 -0.6405356 1.8764211 3.4123132 7.905322 -3.607446 -4.177784 5.1905794 -6.9336343 3.1679423 5.211498 -2.8366764 -6.910918 -0.26576513 -0.99126 -1.9823778 3.8703914 0.93136233 3.997707 -5.373184 -3.2498214 0.47169733 -7.5216775 -3.1887517 1.4386659 -5.8997207 7.123716 2.806166 -2.956387 -3.6747704 -1.992499 -0.13926727 5.9294114 -2.102651 0.7318192 -1.9691348 2.1687508 4.378667 -5.2956977 -1.0627619 6.863327 2.4107883 -2.954784 -0.5528266 6.4213853 -0.9014212 -2.6469016 3.0655873 -0.5004339 2.3996491 9.911295 0.58799225 1.6517708 -1.4352369 -3.543953 -0.35109878 2.6283443 -0.21974093 0.29646373 0.23089927 3.105135 -8.512868 3.8734403 2.3820624 0.43543172 4.8499985 1.397114 -0.16796392 3.521492 6.2626586 -2.0401895 4.612666 -0.022678956 -0.03052339 5.9232264 1.5241308 -0.9048416 -1.8132298 -5.5318503 -1.5130622 2.9768815 -7.275836 -5.945983 -4.052691 -4.426705 -2.95781 2.0813243 -2.4448142 1.0548722 -0.099878356 -2.2994652 4.0248733 2.5593503 -1.1490754 0.5657178 1.9019638 0.5499697 1.5087252 0.89043343 -0.38254586 0.75648427 -6.2935605 -4.0160923 -0.48921517 -3.115712 -1.928268 4.326665 1.653038 -4.4297132 1.1334053 3.7902882 5.7584047 5.0984864 0.49039418 -7.2918615 1.3904636 4.886669 -7.0899105 1.4147547 -5.9388833 -0.028394721 -2.0043747 -5.6420827 1.9191549 -6.7602415 -1.8688648 -0.37414905 1.3372525 3.4783764 4.6958 0.8016036 -3.094903 -0.92928416 8.873076 10.710033 -5.911417 1.0694518 1.8316119 -1.1577457 -3.9732645 -8.7301235 -6.2030163 -5.250792 5.711245 5.9453697 -6.8275576 2.0968993 -0.051539943 6.9893546 -0.67811584 4.4311457 -1.680517 9.851618 -2.709772 0.77337563 -5.3831687 -0.17874515 -0.601619 1.2373655 4.6850734	Naratriptan is a sulfonamide, a member of tryptamines and a heteroarylpiperidine. It has a role as a serotonergic agonist and a vasoconstrictor agent.
56600675	2.6968014 4.178963 -2.076178 -2.1233933 -4.439446 -3.878345 -4.13444 -0.74927455 -1.3824763 7.8238397 5.1533985 -5.770544 0.17845657 6.9907937 0.9049413 0.29477715 7.3470225 -3.3017688 -7.6284423 2.8568892 -4.480399 -6.4059763 -6.3000813 -3.2367065 -6.402682 0.8018255 2.2736084 13.59959 -0.016449325 -3.8387132 1.101168 -0.6540288 -2.5523973 3.8208337 8.45762 -0.44148004 -1.4207286 3.947377 -2.5550027 0.8496284 -2.3228307 1.3444123 5.9242015 -2.422246 -2.691843 -4.2369547 1.1273952 -1.3428985 -0.6940029 4.770578 5.764158 -2.6674168 3.4685571 1.3101367 2.8919146 3.8698516 -0.11861846 3.8471246 -0.27302986 -1.7011554 3.2620876 -4.5312233 -1.2268873 9.203493 -2.729119 0.59881884 4.2023444 2.6850822 3.7420444 -3.0980272 -1.664754 4.158885 -6.058854 -1.0397315 2.6367192 -3.13464 -4.3420997 6.7213583 3.911827 2.935446 -4.636137 -0.61084735 -1.8065624 6.470579 3.481913 -5.6473603 2.311623 -3.792516 9.370459 -2.786843 1.5648234 0.1306629 -1.2198044 2.8350816 -3.6142294 3.1026056 0.13291264 0.5501337 -2.1959674 -2.3807328 3.4461522 -6.4073424 -6.122335 -0.5829825 2.1854968 2.9965336 -5.544812 -4.267734 -2.0793118 5.9419923 -4.9262576 0.47578844 -1.432316 -0.6698285 3.4978354 -4.970126 -0.70387006 1.3144288 4.983728 6.017314 1.6272559 2.609006 -0.54570806 -1.5880151 4.476745 -9.25698 8.261833 4.22172 -2.9834838 5.8445296 4.416108 0.25149786 -9.296872 2.96916 6.1920514 0.34623253 1.8565302 3.5941942 9.686571 5.254581 -5.3236966 -0.8778137 -0.6806714 5.84837 2.0209098 -7.373627 -3.2993705 3.4477391 -5.432454 -0.17650326 -5.1704183 -1.3328177 -7.678377 4.013182 5.2255497 -3.0201063 4.104958 4.8176346 6.324383 -3.9627473 -6.610334 2.9361982 -2.6323652 -5.8867507 -7.006036 -1.2506908 5.3645077 4.0254183 -4.5667915 -0.98443216 -2.1680412 5.728567 0.7722964 2.7202346 -3.0417852 -3.6792164 2.7449644 7.8423047 -2.7900443 -0.9577401 0.38112977 3.449585 -5.636091 -0.6368723 4.8478756 -0.44943416 -5.214427 0.22769856 3.3334415 2.9084237 6.512538 6.711687 3.9558887 -4.7514644 1.2656898 1.5553105 7.168728 0.8508023 2.9634702 3.7287583 1.9797356 0.07096702 4.238846 5.6542263 2.3618515 0.6742893 3.4724941 -1.7200141 2.562734 3.623757 -0.16015813 -0.63438004 -1.8015743 -5.841883 2.4039319 1.918516 0.60293627 -3.9906132 1.4704175 0.84385973 3.096692 -0.19475755 -3.4742599 1.6322814 -4.3306727 -1.973463 -3.4153705 1.7978909 -2.4413178 5.6427155 1.5684972 0.43766296 1.5304642 -2.9515915 3.0726275 2.7351432 2.4968362 -1.1925523 -2.5125809 -6.8651266 -3.2237828 0.4289801 -1.1461055 -0.20313498 -2.8964648 -0.63733745 -1.4389839 2.743348 -3.1878874 -2.7808692 3.1085129 2.0591338 -2.172533 2.7583468 0.10332008 3.7843587 4.879163 -3.4125643 0.06974515 1.6776636 -3.9989493 -1.0674078 -3.3147798 -1.9695626 -5.244088 0.5027792 1.8731498 -0.4548256 4.5047464 -1.0281762 -3.5060654 -2.7008061 -1.804403 5.664187 3.8831573 -2.0996075 -0.7539269 0.80260897 -0.5883327 -5.5221906 -11.043512 -0.2229811 -1.9175628 0.63123953 0.52236956 -4.942446 -6.7567453 -1.1050664 6.4611306 2.5117722 3.3789268 -0.41928542 7.945659 0.20449701 -3.07531 -9.756898 1.6126685 -1.9855298 0.70592743 5.0902147	Lobophytumin E is a diterpenoid isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbotricyclic compound and an enone.
71464535	1.1887982 3.3036208 1.4184878 -6.047603 3.174968 -7.385531 -2.1607246 3.4309635 -5.2376876 2.7888534 5.8766685 -8.796927 0.3103486 0.8125762 -1.1590648 -3.9183555 -2.8079984 1.955024 -11.364781 1.8491195 -5.850365 -6.9734845 0.6391138 -8.658618 -3.4113235 5.29777 0.6246313 9.284193 -3.9627607 -8.058021 -0.10824976 -6.886848 -3.0875924 4.543365 5.887931 6.2948174 -3.8330674 12.844729 -0.51071966 8.430337 -4.425709 -5.2021585 -2.23655 -1.6564996 -10.575048 0.8782757 0.46008787 1.0581734 0.11707012 4.9472814 7.254787 2.1093369 6.128913 1.7887175 6.2884936 -5.1778646 3.8008506 -0.4283213 -1.4123797 -3.8707545 -0.0014113635 -9.647741 4.0811577 9.040504 2.0137694 2.50079 1.9952106 -1.0687495 3.4673436 -2.9908862 -0.026639268 2.0096073 -6.3728375 5.1380434 -2.312618 1.5809636 -4.612043 3.8074908 1.5082011 4.861543 -5.946684 -1.6613401 -1.1506366 5.6108932 3.0644958 -2.9695585 3.9123259 3.9567034 9.1938095 -1.9715147 -0.9989231 3.741777 3.7189522 -0.32510093 -1.354805 2.2994435 2.5367002 0.19505914 3.0331428 3.691076 4.7149634 1.9629306 -3.1633968 -2.6511626 -9.109016 2.1051803 -1.4300344 -1.6851096 2.4397326 9.216288 -6.5347753 0.7342884 -9.472331 -1.1225046 3.214361 3.4234374 -0.07615946 4.753055 4.4904327 5.456697 9.72676 0.56286913 -5.150771 -1.0751688 1.4612613 -14.620034 9.661406 13.016453 -0.7337121 5.449915 9.746621 -4.980354 -5.540493 3.8554826 5.2912183 -0.57205135 1.9758317 1.5858763 13.915609 0.027131602 -6.8086495 0.70066476 -0.57019746 4.421521 11.3063135 -12.0511875 -0.5711208 7.7226086 -5.633799 1.3854985 2.665958 -0.3526634 -10.908231 2.1900578 -3.6373193 3.8296933 5.136746 8.308672 12.853141 -1.0428084 -8.461533 4.904254 -3.9000247 -8.144481 5.700709 -2.899952 5.687613 8.287486 -3.199095 6.8025084 4.7185583 10.207242 0.4528397 4.3241863 -0.9500327 0.33016452 14.456572 5.478922 -9.337273 -12.45134 3.566091 1.0020953 -5.823419 -2.4272606 6.2406645 2.8652544 -7.562108 3.5934656 4.3478103 7.772153 7.3463426 13.744645 -1.1214736 -1.6556759 -0.9210055 0.36973345 2.0757976 6.3700857 3.438896 0.5259935 -6.016237 -1.3602651 2.6526573 2.3141665 3.5621476 -3.2028491 2.110796 -0.22249198 3.4528272 3.376432 -2.9948845 -0.7704313 2.1124105 -4.8528833 -1.3896236 0.7409486 -5.415249 -0.8315588 7.6046243 -2.715412 -2.1587837 6.34367 -4.0418177 3.8014843 -14.613553 -0.32499743 -4.6937566 2.062542 -4.4417915 4.6451597 4.649985 4.242858 -4.880963 -6.6643896 5.388071 0.9892683 10.073052 -0.8663161 -5.570125 -0.11715089 -0.31423768 0.4255587 3.1904109 -2.858249 4.861722 0.89114994 -0.49058902 0.25051245 -3.956198 3.451354 5.1978426 3.853639 -1.2483509 1.9390317 -0.08459143 -1.3910685 6.8135457 -3.9366179 -3.5336547 -3.0457911 4.1137323 -6.2502995 0.58162534 -4.8518963 6.8412623 2.8451793 1.0892434 -5.0474987 7.3483315 -2.51869 -4.113566 -2.2462876 3.7955897 5.375309 4.6937475 6.4511185 -1.8856354 -3.8436077 3.0663414 -5.7391677 -4.847523 -0.75567764 -2.134009 0.16281995 6.717281 3.37469 3.9023201 -2.642592 3.3999734 0.15630157 9.8975525 3.9797766 6.342285 -4.559527 2.2751458 -11.25438 0.1465975 3.2240765 4.7153335 5.5259476	3-hydroxydodecanoylcarnitine is an O-acylcarnitine having 3-hydroxydodecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
10031063	5.689174 9.054258 -1.609019 -3.0115018 -5.261958 -12.588644 -7.8428564 -1.9361932 8.323503 10.640683 9.462749 -7.710641 -5.798748 17.772522 5.938719 0.8761902 16.073738 -4.8475347 -20.03177 11.724731 -7.1473665 -16.843328 -15.144975 0.020957083 -14.982852 -0.2122889 -0.9627167 21.488483 0.852976 -9.014413 4.0989456 0.7943721 -1.7571132 9.27858 18.869238 -0.7555993 -3.2435644 11.040012 -5.1387362 -1.4414362 -10.674596 7.3636765 13.696544 -2.0123265 0.23135026 -5.938932 3.2070112 -2.250844 -2.4029644 12.289907 10.611037 -9.12048 9.106296 -1.4283477 7.5822825 9.093726 -3.3205173 10.103437 -5.2999883 -0.8015713 9.2835655 -10.539491 -5.148501 17.133451 -6.551722 -2.806598 5.3512855 5.4902267 4.330436 -4.873205 -7.466103 1.822344 -9.904744 2.860357 5.5982447 -7.7487655 -10.126804 18.850092 5.1544447 8.372456 -9.564537 -4.321406 -0.21205418 10.976585 4.308781 -11.517321 7.852169 -6.205733 19.532227 -7.516711 2.8956478 -1.3964884 -4.6210833 3.151564 -6.7316685 4.4458365 1.4302552 2.1698496 -3.3448508 -5.613645 4.348358 -13.110897 -14.94747 -0.5091012 11.849472 8.365976 -8.106792 -13.575878 -6.8466845 11.965197 -12.646689 5.8313003 7.1005845 -0.33723283 15.914231 -8.886412 -3.1375253 0.6957456 10.644607 9.447777 5.4106355 5.473154 -7.981667 -4.0019274 11.915599 -21.90604 18.006 6.908474 -9.63374 11.97935 3.1124094 4.1472454 -16.33754 9.814414 17.79156 7.0480623 8.815705 2.7076657 13.446918 14.21569 -8.180746 0.035090707 -0.26876566 5.0553646 7.258251 -8.056453 -8.71487 11.642101 -9.604814 -0.8902877 -1.0807886 0.41078943 -11.138386 4.196622 5.1062136 1.1410506 12.9679575 7.4293404 13.709974 -5.6281185 -14.809098 2.8491437 -10.216986 -4.0082755 -10.294929 -4.091873 22.468649 6.6478004 -12.822028 -4.2055306 4.6122684 9.343168 4.0597644 1.5325346 -4.890961 -3.36943 3.2282534 13.863651 -3.6453474 3.354653 -8.241254 7.576063 -14.212466 -1.6622964 5.0577097 -1.7974038 -4.4889655 -0.16550222 4.413576 1.9279128 10.352358 7.9576592 7.0633845 -3.947155 5.1521997 3.1524131 10.177601 -1.7100595 3.1392603 6.875489 3.5480227 0.45209786 7.4364953 14.993339 9.094063 7.299434 4.184906 0.3048632 2.3984993 11.363303 1.5387207 -4.516413 -9.246263 -10.91978 0.32866907 5.9448423 1.3144653 -4.597792 -1.8021147 1.4170036 6.1434917 -7.7597747 -4.312821 1.8433707 1.0808212 -12.972579 -5.912101 2.1846213 4.1477985 7.215032 -0.15039398 0.2552787 8.5261135 -1.6958716 1.6776307 6.5490284 5.58168 0.90185416 -7.346377 -12.224934 -8.19629 -2.4326043 -6.901699 2.495219 -3.5211751 -3.1538544 0.6098104 4.2076216 -5.588637 -9.590101 4.2131557 2.3419034 -3.2060835 4.893143 0.7627877 11.320756 4.170385 -9.050814 0.84016526 3.2156105 -10.6094885 -0.30005848 -4.771235 -0.3264617 -5.930153 -7.4153943 1.1440991 -0.52456343 8.725839 -1.0958706 0.054502413 -3.4392412 -4.230661 9.650911 15.427188 -0.4299215 -4.1766133 -3.4141688 -0.94951093 -5.6279807 -14.497088 -6.3802204 -0.63729024 5.066738 2.8376253 -12.828813 -14.421818 -3.2009969 14.276943 4.443625 4.1782207 -3.7747033 21.376911 0.35338318 -1.9983153 -18.95496 -0.076276906 -6.42823 3.5809376 9.501764	Cerberin is a cardenolide glycoside that is the 2'-acetyl derivative of neriifolin. It has a role as an antineoplastic agent and a metabolite. It is a cardenolide glycoside, a monosaccharide derivative and an acetate ester. It derives from a neriifolin.
656504	-1.0455282 5.8402996 3.2570133 -1.6617256 0.20207494 -10.672214 -0.19679989 -0.11795476 5.1466646 2.1197433 0.8020288 -3.584153 -5.501302 3.2737849 1.9742045 -0.6624532 2.2003849 -3.6246617 -13.601564 5.9757447 -3.8683481 -7.7477713 -5.14923 -3.9743607 -5.1737432 1.3575212 1.2347137 2.949134 0.27967978 -3.7146766 1.391362 -1.7292229 0.054267555 4.78852 9.3416395 1.8304274 -2.5439208 6.2463117 0.3743491 0.15450029 -5.918185 0.43771344 -1.3961678 -0.0465955 -2.2950945 0.6270771 -0.35603583 4.308984 -0.43509573 11.727292 3.9251106 -0.13635592 4.9527836 -0.16164006 7.062135 -0.016635343 -0.516922 4.9868574 -1.5885437 -2.1882107 1.3791525 -5.58846 2.3130803 4.1617346 -2.0916307 -0.7384553 2.7234066 0.96331537 -0.75177586 -3.1282861 0.38664654 3.4927244 -4.0376544 2.4688466 -0.67472094 -2.4408085 -7.217552 6.6994658 -0.6456055 1.8965197 -4.6593237 -3.6919556 -1.4934661 1.7014358 2.8988848 -1.3249149 5.985781 2.8104708 6.3031726 -2.3444881 -0.30498788 -1.0556883 -0.25293702 0.35286582 0.27057648 -1.2143658 3.340729 2.1745615 -0.17636253 -0.86296004 5.3003597 0.17976674 -6.956988 -1.4525275 3.8575575 1.733007 -1.0671586 3.0563076 0.9353303 2.0655274 -3.6285093 1.4360985 1.048364 -2.1609366 7.766007 -4.6435213 -3.8388283 3.039374 5.2127323 4.055432 5.6503158 2.38262 -7.5937986 -1.8178959 2.4687185 -9.684086 7.5226293 5.582673 -6.5605893 4.329402 0.7676056 1.9357103 -5.778099 7.065098 11.464703 1.7700627 2.240563 -0.89148283 9.671761 5.7194557 -5.7001824 0.012355447 2.022586 2.670855 12.771854 -5.8240213 -4.1229224 8.904034 -6.9996133 2.1390944 5.545423 1.7871072 -6.0317764 2.3032608 -0.6998754 3.7863736 9.507185 6.4935913 10.991041 -2.6676931 -9.062614 0.45906404 -3.7499332 -1.8868058 4.186791 -0.9628292 15.24918 2.865937 -4.446044 1.9568365 4.1999073 6.3891215 4.072663 -2.7065573 -2.1231194 0.9342291 8.379359 6.8983912 -2.733056 -2.7238898 -5.2650437 0.5229559 -6.312093 0.7405857 1.8596653 -1.3566667 2.3806503 -3.2437806 2.19727 0.2788155 3.9855356 4.6067214 0.30716634 2.9650214 0.35550356 4.1525226 1.4544215 1.5206872 1.1693184 0.63072306 0.382679 -0.3612983 3.434179 6.818377 3.211817 -1.6541934 -2.303817 -0.31914565 -0.26229727 4.216559 1.615445 -0.95262295 -3.7136025 -2.5760746 -3.4294376 4.1437535 -1.8597193 0.61637485 4.409128 -4.642584 -1.3705381 -0.13618827 0.34626162 5.8855166 -4.483783 -4.754561 -5.261397 2.3844721 1.5467553 2.313841 0.9873462 1.8052754 1.1000384 0.0009559095 -0.49598193 -0.79784536 6.861394 0.50148475 -7.876726 -3.5152001 -1.5012218 -1.8831972 0.2170808 -1.876766 6.976505 1.9314957 -1.0085042 -3.3651838 -0.93434244 0.6666588 2.6865077 2.434393 -2.5943813 2.8533943 3.957515 2.2173896 1.2924094 -8.333935 -3.9819722 2.132413 -3.0948682 -3.8666086 2.219281 -0.52312523 1.7832999 -2.2775457 4.317803 1.1119838 5.2516146 -2.14629 0.32635748 1.0258307 -1.1939664 -0.13133241 9.18136 9.936288 -0.71374017 -4.560341 3.9875224 2.814175 0.32687336 -1.4981092 0.5589618 -0.4192733 7.1202226 -4.2643046 -2.9318793 -1.6247573 6.8611827 2.2006488 2.607659 -2.5820966 10.421681 -2.0311682 2.5153763 -8.508185 -1.4646444 -1.8150254 4.777379 3.0157497	1-O-glyceryl beta-D-galactopyranoside is a D-galactosylglycerol that is beta-D-glucopyranose in which the hydrogen of the anomeric hydroxy group has been replaced by a 2,3-dihydroxypropyl group.
5460928	0.6500507 1.5420537 -0.3256851 -2.480507 0.8893309 -3.823805 -1.0145168 2.9987555 -1.6799209 1.1995412 1.3333906 -4.1825013 -0.73818326 -1.7220889 -2.996126 -1.6488408 -2.236238 0.17271772 -3.9616213 0.82234335 -3.7146516 -3.165317 -2.5860536 -3.9852533 -0.5507388 2.782515 -0.021777745 1.1701286 -1.5551643 -3.041626 -0.05191727 -2.2202053 0.8567523 2.1039598 2.2366974 1.1816179 -2.2619574 3.3015702 -0.08643894 4.1790237 -1.284249 -2.256239 -0.67997646 0.038562365 -3.9853284 0.9839049 -1.475981 1.6859092 -1.5745672 2.0989184 1.9454716 0.53399044 0.8080323 1.8596387 1.4026945 -1.2002194 2.1442227 -1.114801 -0.5885676 -1.9180026 -1.3904798 -1.838919 3.1022787 3.0719798 -0.7306969 1.864837 1.1649889 0.97054064 -0.28295106 0.53630996 0.9311383 1.7408378 -3.2116942 0.1386228 -2.5955255 -0.22889188 -0.9610002 1.0669184 0.23521489 2.5900016 -3.573613 -1.9534876 -0.7380437 2.2620199 1.6436853 -1.2796534 0.92111343 2.8202958 2.7075636 -0.011838555 -0.7987242 1.6024787 -1.0035461 0.6537695 -1.7992231 0.43392527 0.27370793 -0.9180381 -0.1377045 2.250025 2.258641 1.8713923 -1.3626922 -1.1574835 -1.810812 -0.5590191 1.030354 -0.13168633 0.44912222 1.8662552 -1.8420746 -0.3107884 -2.8799672 0.11949662 1.9380533 -1.3239145 1.7770613 0.4149723 2.469346 2.7663853 2.728569 0.20981109 -4.1172194 -0.19465923 -0.11389367 -3.0754945 3.2701025 4.257278 0.19238988 0.38912454 4.9392934 -1.2320371 -1.2068231 2.2257996 2.804011 -0.2552701 0.28662306 0.512806 5.659517 -0.68244356 -0.8844887 0.18578166 1.055418 3.077378 4.4053383 -4.189547 -2.0788434 4.482102 -2.8952913 0.99584055 1.7211274 0.7109366 -2.167985 0.23118219 -1.1662095 1.7855799 4.4173274 2.6584759 2.9209552 -0.14252388 -3.1738842 0.58550584 -1.8291547 -3.2984948 1.5727644 -2.9979296 3.8663096 2.1712983 -1.314982 1.3792259 0.2759068 2.2680838 0.35503158 -0.52488285 0.22445351 -1.5364118 5.337071 2.2047236 -3.8279886 -6.1342854 2.6030276 -0.27479455 -2.4411697 -0.734676 3.2489285 1.7140782 -0.7826807 -0.43852362 2.3888993 2.6030886 3.5101748 4.422841 -0.12298031 -1.4833062 -2.7304218 1.6064149 -0.2368692 2.375756 1.1346202 -1.2901282 -3.7654307 -1.5133814 1.6019859 1.4881446 0.8239132 -1.5826697 1.08362 0.6856057 1.2052476 1.143022 -0.9220123 0.11639483 0.16636902 -1.197536 0.72920513 0.6056627 -2.7820115 -0.93949205 1.6602058 0.0018006004 -0.6481911 1.0984747 -1.7316772 2.013947 -6.5417943 -0.75283515 -2.4016788 -0.70886505 -3.1879568 2.2495577 -0.6485175 2.4453638 -2.9424133 -1.439772 1.1405414 0.95703304 3.9144943 -0.59306335 0.36246485 0.09780795 0.96564424 -0.3317166 0.22698261 0.14427434 1.6576748 -1.1255178 0.076270215 0.08989318 -1.1648266 1.4505265 2.955936 0.86445594 -0.9331475 1.9869357 -0.82398295 0.07373272 2.7016912 -4.7910094 0.3104022 -0.56370085 0.7948182 -2.424846 0.37776262 -0.6632481 2.6749208 0.30887917 2.0135236 0.1907172 3.2591994 -1.0567615 -2.499453 0.6487197 2.4490502 1.6341572 2.6773016 1.3041104 0.41286826 -1.3191321 -0.41487312 -1.1648138 -1.9858412 -2.4913087 -1.4355519 -1.1294366 3.9855063 -1.2785101 0.9135658 0.57753444 1.6619214 -0.13275209 5.283292 0.2119799 2.5856051 -1.3647006 -0.006410286 -3.9649105 0.7781317 0.76091236 1.8038205 2.0419993	L-lysinate is an optically active form of lysinate having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a lysinate and a L-alpha-amino acid anion. It is a conjugate base of a L-lysine. It is an enantiomer of a D-lysinate.
155169	-5.4200425 8.201115 -5.336656 -4.1499796 0.8568821 -16.908825 -7.856581 2.4759784 -0.79474616 3.3436697 12.135299 -15.151294 1.7396076 21.488552 12.795277 1.8588933 10.391392 0.48996034 -23.662838 9.745929 -4.8132668 -12.9774 1.0940837 -10.664269 1.648281 1.1093285 1.1191338 17.092169 -2.036089 -3.0862901 2.1626587 -4.554551 9.049915 9.92078 2.546558 4.3538113 2.4856164 4.217078 -0.6463636 -6.1421194 -5.4136224 4.870361 0.18293905 -12.837299 3.8751128 -9.511693 13.905673 -8.501339 3.2141407 15.240033 11.73391 -1.027332 7.6328917 5.464476 -0.09374389 5.815268 -15.516745 -6.2981834 -5.930177 -2.7308285 -5.997804 -3.8859808 -5.908231 4.969475 -0.75768024 -5.3793516 5.256942 6.8905067 -3.1507792 6.8666244 5.904702 -0.56162083 -0.5288331 3.0084517 -1.980505 -10.222681 -15.235907 20.261671 16.62764 12.413524 2.894191 -8.3937235 0.1352658 -2.3871107 1.5450464 -4.2415166 -0.46944275 -7.5736547 19.323452 -8.099981 -1.3086492 -10.52677 -1.4119197 0.5123242 1.3876894 3.77077 4.51354 3.4668825 -9.334045 -1.8855038 3.0086744 -16.090687 -17.641636 -2.7062902 13.851635 4.0843596 -2.1670675 -7.7965984 4.313425 -2.8988721 -8.978719 -3.8624465 -3.86236 -2.8281128 16.946802 -9.311511 3.8540971 -4.5346236 4.962293 12.5937605 8.320051 0.48565242 -11.229387 -5.7014723 15.664313 -15.526222 10.652607 10.666349 -9.878768 6.448223 4.751611 3.0076602 -16.223827 -0.3531001 22.007534 12.658984 -0.64295465 -5.5372357 7.8025527 15.56284 -6.324761 -3.6908937 -2.6751723 8.53394 20.303953 -12.761714 -3.3194427 2.0299132 -15.637811 2.69135 16.841274 -5.7303357 -29.652666 6.522169 -6.8001018 4.6386957 15.8339205 0.5666783 -2.31228 -15.799564 -7.82086 1.8112077 -2.263037 -5.974564 14.56515 -5.778363 24.580198 9.774524 -7.9584575 -13.332026 -2.6275718 4.241595 14.542776 -4.860103 2.9810007 -4.2332287 6.4511375 3.0571496 -6.671949 9.96576 5.9810667 -3.0219302 -19.060537 -8.46311 6.247227 -5.9543123 -8.787951 2.7853668 0.67441404 2.8395004 5.378209 -1.7863693 2.3438199 2.772072 -13.240673 0.08588894 9.453589 -6.6954517 -2.3874733 -1.2859794 5.4179296 -18.187346 4.9111347 8.722639 1.3920195 -2.2597013 -3.3410516 -5.007558 10.421589 5.4761252 -0.8806761 11.333242 0.047267675 -5.8263006 4.8829117 3.6983624 -0.9763355 8.113676 -0.6402884 -7.8027186 6.368155 -18.661316 -9.749694 0.09214622 -11.829058 -7.3131843 9.010238 -5.6364613 1.9457463 -8.38263 11.7990675 16.621466 6.9030266 -2.6850276 -8.367298 -0.30478334 -5.3713183 1.9072883 -0.526189 -8.79018 -1.300444 -12.0738325 -11.112625 0.14343204 4.6533675 -4.3246956 3.064507 -1.57834 -3.3417406 -0.042835362 4.484337 15.925415 2.5507164 6.2788167 -6.2044578 0.21660563 5.50128 -13.734865 -0.5853008 -6.709172 -2.9359617 -11.318157 -9.056792 5.0385966 -15.400103 0.39921558 0.2996015 2.6896732 1.3073814 9.424485 6.721781 -7.0457354 -0.5781344 18.384089 17.637873 -3.2231166 9.000465 10.664139 6.046315 0.15201244 -20.858713 -13.11618 -10.084469 13.600321 13.331455 -12.76575 3.7897804 -1.905587 16.38476 3.5873818 -1.8421714 -0.53121036 16.56103 -2.1468306 4.2249236 -12.099091 8.458403 -8.298823 5.2364926 10.055323	Kolaflavanone is a biflavonoid isolated from the seeds of Garcinia kola that has been shown to exhibit hepatoprotective activity. It has a role as a hepatoprotective agent and a plant metabolite. It is a biflavonoid, a ring assembly, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-methoxyflavanones.
92283	-1.9492565 4.2525744 -1.5278766 0.24220267 -2.632677 -5.782425 -1.0170473 0.60823345 1.2567401 1.8379382 1.2785841 -2.6145332 -1.5808624 4.1465883 0.15512022 -0.5135107 2.6688323 -0.71948284 -9.100758 3.071415 -2.4775105 -5.5262055 -2.9720833 -1.2107935 -3.86241 1.2032894 1.9005259 4.2189007 0.24195935 -2.1320133 1.1829822 -2.639468 1.1181813 3.6993356 6.134037 2.5966847 -0.18411636 1.3258727 -1.0477884 0.8887923 -2.7520177 0.5326157 -0.07234864 -0.38766825 -2.076795 -0.94320107 1.0963407 0.9101255 -1.652307 5.2967396 3.7959938 0.047436193 3.4449794 0.5866672 2.6877885 1.1242759 -1.6736346 2.0250745 -0.544786 -0.29271197 1.3465446 -2.712924 0.14241157 2.8388457 -2.3116646 0.6254665 3.8111944 3.524369 0.7784422 -3.1878765 0.80259967 1.9060302 -2.0492518 0.7445146 0.6830754 -1.3774681 -4.101174 4.812588 0.9499059 2.7266297 -2.8935013 -2.8975973 0.9422487 1.2425398 1.3294661 -2.2097974 1.9872191 -0.3725018 4.114293 -1.8925279 -0.03650403 -0.9622175 -0.085448325 0.9594074 -1.4012749 0.6316415 1.8803121 1.0140727 -0.96927667 -1.5532793 2.3186164 -1.3620685 -4.815783 -1.6220918 3.3913007 0.3870777 -1.3507763 1.937966 0.4970069 0.16127115 -3.3998709 -0.6401445 -0.6871328 -1.2324054 4.130388 -2.0335543 -2.0022562 1.8339167 3.396951 2.8958125 2.3569279 0.50759137 -3.9147797 -2.2534478 2.11308 -5.604894 5.378956 3.7752578 -4.0563364 2.1497934 1.7738446 2.0288565 -3.771507 2.7140331 6.970566 -0.0032120645 2.0824518 -0.8477497 4.6144285 4.037781 -0.5209048 -0.5605167 0.45326358 3.008513 5.612058 -2.7449605 -1.9322153 3.7993212 -3.1005216 -1.8239307 2.6766622 0.16042274 -5.7941437 1.5759485 1.0412076 0.12749754 6.059388 1.5303812 3.781722 -2.4834514 -4.753992 2.063256 -1.7103423 -1.1066995 2.1565084 -0.5836269 7.596535 2.1237211 -2.9958363 -2.079543 0.5370901 4.183332 2.9029922 -1.1064101 -1.804899 -0.039019555 3.9387646 3.6697907 -0.7352432 0.15152156 -2.4098833 -0.5845782 -4.835276 0.10532732 0.618426 -1.1183065 1.0159402 -1.2253643 2.5902443 -0.3007458 1.7896594 2.442456 2.028794 1.0873536 0.37129056 2.6837223 2.7214856 0.5641121 0.68921196 0.7419479 -0.46407336 -1.0605265 1.6189773 3.941671 2.140261 1.1341721 0.024661459 -1.1750579 2.1210966 1.190256 2.7676105 0.11205417 -0.08544377 -1.6049879 -1.0370889 1.2462313 0.06682749 -0.30813894 1.2018863 -2.205602 -0.364917 -1.699592 -1.4647988 3.2715952 -1.9481958 -2.0816298 -2.3289886 0.73864865 -0.9496306 1.0970225 0.7017889 0.7356842 1.8562124 1.2757239 0.40305907 -1.7814751 2.2978346 -0.6013281 -2.9938846 -3.2264805 -2.939273 -2.5529287 -2.0816188 -0.60952866 3.6457827 0.5290458 -0.98374414 -0.861953 -2.1179395 -0.7500837 3.4746652 1.926022 -1.5428135 3.9608884 1.1190333 1.2334695 2.1117642 -3.2982965 -1.5627283 1.9400058 -1.5184232 -2.1651855 -0.17450377 -0.4275323 -1.3583479 -0.22163627 3.3543715 0.48008722 2.9305418 0.47600624 0.80838215 -1.1048096 -1.7753618 0.23459217 3.9334505 4.5171113 0.7113158 -0.3249411 2.1164932 1.2436038 -3.451364 0.025219599 0.08020191 2.95008 4.4685555 -2.2052822 -3.7548177 -0.43009716 4.547757 2.4213865 0.22617778 -2.8962998 6.181638 -1.6127878 -0.5794085 -4.7987237 0.19279525 -2.268442 1.6199374 1.8116922	D-glucurono-6,3-lactone is a glucuronolactone. It has a role as a human metabolite and a mouse metabolite. It derives from a D-glucuronic acid.
54587128	6.58397 12.783963 3.6331966 -4.435663 -8.183784 -26.840015 -3.4953477 -2.9585054 19.830677 14.588782 9.731535 -14.5175905 -16.135044 24.229725 10.70425 -0.366754 26.074814 -12.920531 -36.1335 19.284863 -10.0066395 -33.06815 -22.490664 -3.4548333 -21.784248 6.8082175 1.112888 25.050781 2.1501231 -14.658052 6.375882 1.3840804 1.0976725 18.785564 34.333122 -1.6255802 -7.327599 17.781994 -5.1564093 0.007927373 -23.455118 12.237238 19.38974 -3.2501433 -5.729646 -1.7308339 0.05175391 6.5019135 -6.1844964 28.30873 16.42211 -13.800192 16.127956 1.3136808 19.052744 15.799613 -5.5956454 23.175388 -6.185548 -2.453032 16.034065 -18.78 -5.1353846 26.03509 -14.599334 -6.9075427 7.773821 9.848702 1.487392 -14.600724 -8.4886465 5.93069 -21.36394 2.3277755 8.063883 -13.689213 -19.561966 28.202866 4.761433 10.890196 -13.87385 -11.511102 -6.9755044 14.924185 9.445174 -10.124282 11.464029 -4.66315 20.96305 -7.3300395 5.5037184 -4.1054306 -7.5796194 6.846127 -3.3537526 2.0956767 9.340882 8.530262 -9.504059 -10.691003 11.845246 -16.673439 -21.73612 2.0793731 18.755583 14.04624 -10.91238 -13.820239 -3.6665692 16.400421 -18.782646 14.999209 10.326248 -3.6857626 27.00277 -18.411568 -4.7056785 3.7372065 20.622902 19.812033 14.822941 9.2655115 -16.845877 -8.274052 20.058172 -37.545517 28.597229 12.759594 -20.151129 18.431334 -0.699458 5.8652873 -26.07648 19.27887 36.890743 13.104354 10.612713 -0.8476287 29.66512 25.74217 -17.176199 0.50085795 6.686274 8.987064 26.432673 -18.073116 -19.605047 22.909885 -17.928677 2.0721202 2.3839238 1.5309961 -17.297005 6.599785 8.482522 6.5849495 26.07241 16.915722 31.703596 -11.674675 -27.02291 3.815844 -14.567417 -3.8837662 -12.11374 -1.3570455 45.650307 12.076065 -21.89246 -7.1445255 13.623194 21.434072 8.672482 -0.82337886 -7.0384474 -1.8322873 10.5029 21.788803 -6.583532 2.490493 -18.684107 7.6214123 -23.666737 -0.8926165 8.707324 -3.7580845 -5.221527 -7.482099 5.9259686 -0.06655211 19.084352 11.98783 9.010796 -1.3516731 7.9858403 8.778143 13.355315 -0.67940366 4.715973 6.2442956 4.5684733 4.552871 13.005572 27.361805 10.653701 5.5416446 7.659192 0.6787418 5.0217547 18.033249 3.8186202 -4.387567 -20.445223 -13.99862 -0.22129276 11.480356 -1.1602691 -3.6597686 6.972673 -2.7067366 5.440361 -9.879563 -8.693327 9.414452 -3.0949507 -24.454859 -14.419313 8.398129 8.84903 13.853211 0.7838856 5.6252007 8.076406 -3.1904054 -0.086712435 6.377002 17.123701 -0.4949104 -19.41866 -21.409092 -11.652447 -1.3444184 -10.173671 3.2859263 0.4674516 -1.2959574 0.12163649 2.1457596 -9.214984 -11.8305235 5.0200076 5.3730035 -12.843397 7.015508 9.2010355 23.181286 6.491087 -22.63605 -2.2598612 4.689079 -20.87376 -3.4284086 -4.415849 -0.5222522 -3.389282 -12.458183 12.237184 4.216801 17.399445 -6.3104596 2.8400295 -0.83314526 -3.5548935 16.937603 25.994652 14.488656 -5.1562057 -4.3952765 2.6057427 -0.9752235 -13.445476 -8.589389 2.1482112 0.8545873 8.207101 -17.387135 -22.386835 -5.405466 25.23691 9.599579 13.4394 -10.466457 38.573235 4.70679 -3.143436 -33.84682 -0.3056594 -11.388305 12.826576 13.363511	Gordonoside K is a triterpenoid saponin with 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hydride of an oleanane.
25201976	0.10529259 5.205256 1.1026856 -2.029949 -2.0874598 -5.4537253 -0.22496015 -1.0990745 3.2868385 1.7591772 1.4852017 -1.900722 -2.5701785 5.1694756 0.6208017 0.44421932 5.121349 -1.3873804 -9.354629 3.5358033 -1.173213 -7.2299137 -3.0789423 -0.45256186 -3.7039742 0.7873992 0.34877488 3.5277855 0.699205 -1.6194791 0.7947381 -1.4670767 1.7461014 3.805518 5.963792 0.708531 -1.9371518 4.0362835 -1.6980515 -0.1247625 -4.3294716 0.49675757 2.0118325 -1.4795209 -1.567775 1.0069044 0.30657524 1.4966136 -1.5824645 5.078574 2.8897552 -1.9572989 2.4285886 -0.038590357 2.6769733 3.5611506 -2.6919532 3.7827165 -1.6660748 -1.0621538 2.25237 -2.8459935 -0.7420121 4.799088 -1.8109595 -1.3496753 1.228804 3.9625084 -1.5413077 -3.2305453 -0.938681 2.0385833 -2.8243961 0.49024796 2.0584984 -1.5585997 -2.937956 5.7757635 1.0096438 1.725292 -1.9414489 -2.815817 -1.0512391 1.5345463 0.63088155 -1.8225675 2.9029477 -0.38837162 4.9287114 -2.8743 1.2646425 -0.0066359546 -1.5496463 0.21817353 -1.8048713 1.2801887 1.8650265 2.7892046 -1.7423984 -0.8426795 3.1383898 -1.9301119 -5.6132417 -0.36691406 5.0962543 1.1282542 -0.5703105 0.03734541 -0.53152287 2.6735632 -3.7499614 1.0924658 3.0940576 -1.2047275 6.934766 -3.1826859 -1.2241882 -0.26100022 2.740533 3.2126482 2.3654623 0.8224772 -5.8451076 -1.6020006 2.3575068 -6.306749 4.175506 3.0736349 -3.2632546 3.329128 -0.54257107 1.7001137 -4.806519 2.2887063 9.131168 3.4951298 3.9287534 -0.3903299 6.564489 5.467214 -1.9192898 0.7310557 0.08731052 0.5192094 5.1721916 -2.7681773 -4.784133 4.3979034 -3.2948031 0.089205295 2.9567368 1.4336283 -5.5893807 1.0301812 -1.149698 2.1561632 6.4437304 2.1529896 4.682061 -2.8851187 -4.224143 1.108775 -3.007552 -1.0169333 -0.38998628 -1.050519 10.2074375 1.4265412 -4.2295704 -1.2091249 1.8315254 4.964151 2.7664278 -1.8980569 -1.2858216 -0.19762434 3.2750912 2.9485931 -1.304256 1.8671045 -4.3533974 -0.7680815 -6.213885 0.91644955 1.3433717 -1.7064133 0.26791364 -0.4209963 0.46904194 -0.60126173 3.0144858 3.4565217 1.3419706 0.3815003 0.7805082 2.3434556 3.4887102 -0.24566877 -0.018451124 1.1633835 1.0597228 -1.015208 2.0343866 4.2782817 2.864044 0.62890387 1.0456082 0.4798524 2.0743294 3.846518 1.7455473 0.30263358 -2.2533386 -3.2793646 -0.41433632 0.89658815 -0.99074346 0.7870216 1.8627037 -0.53179014 -0.18009755 -2.1948373 -0.19259965 3.306427 -0.57289505 -4.54013 -2.7768323 0.60235333 1.3022287 -0.9691566 1.3055351 -0.035107598 1.3060147 1.5964416 -2.1891792 -0.29791173 2.2979274 -0.11589946 -4.0368404 -3.011543 -2.1641471 -1.6738069 -3.5896897 0.6376519 2.5285964 -0.7659603 -1.442569 0.034217536 -0.49359757 -1.967837 2.180625 0.66393447 -3.1258945 3.1484313 2.069325 1.6566366 1.3191601 -3.6605 -0.63153 2.0129957 -3.7639084 -2.5182447 -0.49138367 0.8360491 -0.039329126 -1.8872076 3.1056867 0.08431888 1.7208674 -1.8650327 1.7928163 0.1410973 -1.5831181 3.138491 4.484039 5.06829 0.013590798 -0.2521373 0.9620023 0.6448683 -2.601768 -2.7418761 -1.0972292 1.1509426 2.7138963 -3.9766471 -3.122037 -1.1969941 4.8169026 2.9954493 0.34200674 -3.6928546 8.754694 0.6614331 -0.43452138 -6.703392 1.5078855 -2.473482 4.315962 2.6036522	2-epi-5-epi-valiolone is a member of the class of cyclitols that is valiolone in which the stererocentres at positions 2 and 5 have been inverted. It has a role as a bacterial metabolite. It is a cyclitol and an alicyclic ketone.
5280704	-3.4434366 6.0863667 1.0498624 -2.8938222 1.2913895 -16.299225 -5.615 3.6124556 4.065242 2.520484 6.403712 -10.760405 -3.941118 14.30246 8.787082 -2.33403 6.435274 -3.1596854 -20.915894 9.211166 -6.7635694 -10.493538 -3.913924 -8.342576 -1.2471461 0.6146964 -1.3040614 8.385951 -2.753697 -4.7819777 -0.16010924 -1.0753387 6.01451 6.6057334 7.0199165 3.884754 -1.1524129 5.7209563 2.771154 -1.6016905 -6.513031 2.6579814 -1.6566466 -5.801204 1.0004861 -1.392887 8.230088 -0.80107236 1.1549908 15.076053 9.162971 -0.9825287 6.0693083 3.564043 4.0687084 1.530389 -7.5793858 -1.6129457 -4.7941866 -1.0885605 -1.727646 -5.218152 -2.2132387 1.8451399 -2.3771224 -0.1378571 1.6567811 3.4330554 -2.5184383 0.8293473 3.8209405 1.3876634 -3.4915135 3.422537 -2.502435 -6.4047484 -13.043981 14.647622 6.1454067 7.276909 -1.0669857 -7.627384 -0.8820048 0.64495885 2.3993843 -1.4140611 4.226723 -0.8886865 11.578189 -6.069882 -1.3656973 -8.354439 -1.3155006 0.19613723 2.1225245 -2.4558434 4.2772627 2.1370196 -5.4902987 -0.69333243 1.6403365 -6.4509606 -11.965632 -1.695512 9.4655285 3.5454447 -0.11985807 -3.2249002 3.268052 0.6678413 -7.333195 0.4632127 0.15795496 -1.9973539 13.687528 -8.078622 -0.56365734 0.09945792 7.3099074 9.907229 7.7637806 1.2894027 -10.032572 -4.8295107 9.84427 -13.572062 9.791878 9.220511 -9.227759 4.021801 2.4000418 3.3289409 -10.78089 5.70771 18.306135 7.8357477 0.19671918 -5.7846613 8.103193 12.364747 -6.167415 -2.2553568 0.9374914 7.061963 19.947187 -7.858113 -4.0457416 6.5449204 -10.946255 1.3560431 13.858378 -2.572036 -16.96616 3.3326175 -4.9791765 4.7976303 11.97841 4.528635 7.188768 -9.983013 -8.32479 0.85090685 -4.9741416 -3.8571982 12.419561 -3.8317275 21.829784 6.6970215 -5.697605 -4.2272468 2.938078 6.160744 9.568653 -4.0096745 1.093344 -0.78707033 9.360964 4.2284484 -5.1449375 3.2202747 0.35130632 -1.0554581 -12.857338 -2.9492838 3.8888457 -3.132619 -4.4127526 -0.4377525 -0.009933963 0.52590126 9.155332 0.11506526 0.7161409 3.332994 -7.4247375 1.6645128 3.9964218 -0.5832473 -1.825543 -1.5789957 1.9154897 -9.479471 3.4866695 7.567118 1.0689029 -0.4810051 -2.987481 -1.9712137 4.792417 5.4843874 -1.2999214 5.5318894 -2.6587093 -0.6049484 1.9517652 5.3832493 -2.2526457 5.32295 0.56673366 -7.30579 0.53790396 -10.223478 -6.1712775 -0.13492255 -6.9879594 -4.7553396 4.156294 -2.6978881 4.314343 -4.062253 3.5534112 10.500272 4.696679 -1.7081945 -6.1752515 -1.0033529 2.9272997 1.3978472 -5.2485347 -4.486021 -1.0129882 -7.9117727 -6.1486797 -0.5343109 4.8336134 -1.41593 4.7318387 -3.3270423 -4.5738463 1.1184638 2.5948517 7.6925826 1.1821415 2.35848 -0.8234207 3.5180323 3.3919303 -10.941369 -2.0160117 -6.2194524 -3.453038 -6.684321 -3.9712315 5.2027392 -7.835819 -2.4559567 1.3202444 1.832701 4.2062063 5.0758147 4.494863 -2.3998497 -0.5943849 10.985057 16.216913 4.2991304 4.1260085 2.3664658 4.483623 1.2756239 -7.138649 -9.252886 -3.968413 6.4884515 8.880263 -7.3290143 0.6894456 -2.4251902 12.560861 3.6957374 1.5476285 -1.036743 13.904653 -2.5284607 4.7813816 -8.946637 1.6455619 -3.8845553 4.7909694 5.476206	Apigenin 7-O-beta-D-glucoside is a glycosyloxyflavone that is apigenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a non-steroidal anti-inflammatory drug, a metabolite and an antibacterial agent. It is a beta-D-glucoside, a dihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from an apigenin. It is a conjugate acid of an apigenin 7-O-beta-D-glucoside(1-). It is an enantiomer of an apigenin 7-O-beta-L-glucoside.
51039126	-5.212155 7.096662 -4.450817 -6.30873 -3.691863 -12.655325 -8.033397 2.3539925 -0.5333728 4.5982127 9.224317 -11.618935 -1.0635921 10.1577835 3.4603798 -1.7510467 5.087983 -1.1322802 -20.517685 9.066906 -8.490816 -9.620763 -6.378964 -9.297647 -7.1656175 -3.2457712 -0.71536446 17.797848 -1.8758394 -8.608838 6.0805573 -7.853809 0.894371 8.71474 9.521827 5.8817115 0.0856336 5.5146794 -1.3423958 1.3698058 -5.9545245 7.949918 0.37980515 -6.9454722 -5.376696 -12.752148 8.455925 -3.0136497 1.638516 11.797535 14.393916 -2.2475724 7.387014 6.0398426 4.1467032 -0.9172444 -2.170417 -1.4212936 -6.6355724 -1.8002253 -2.3614974 -6.7637067 -1.4528581 12.494425 -4.6395936 2.5622575 8.140522 3.9897852 4.224886 2.7976618 -3.322387 4.6593847 -12.29001 1.3353012 -3.730319 -3.304725 -15.91119 16.473911 6.6362834 13.811007 -6.243013 -3.774661 1.2055199 5.559012 1.7246884 -6.1376996 1.9183574 -3.398179 19.50413 -6.4183493 -6.338335 -4.775446 -0.7986358 3.524035 -4.895833 3.952258 3.945478 2.1281836 -3.5811498 -3.2143016 1.5336149 -8.306541 -11.391548 -5.2529473 5.990912 2.6206763 -1.7920575 -10.534313 -1.7752932 8.422061 -4.9919057 -6.864454 -10.744101 -1.9547145 10.726487 -5.1722813 2.6422842 5.85072 5.527903 6.5692854 4.1477413 -0.019262794 -7.9716096 -2.4416807 11.387902 -17.610441 19.55875 11.503507 -2.9497476 5.386024 11.012763 1.392248 -16.790762 11.671898 14.56382 5.800643 0.39132565 -2.3404975 10.601098 10.664564 -4.0583487 -2.3231654 -6.497908 6.6131873 15.245545 -15.19322 -2.8254642 7.753938 -11.842951 -1.0252943 8.308873 -3.724842 -19.873245 6.037096 -0.052243143 -2.0338166 11.742323 3.3009558 10.157825 -12.7174225 -13.16039 0.5316423 -8.15452 -6.242035 5.39822 -7.0573707 23.528725 12.8941345 -11.660966 -5.7651157 2.5293353 6.7799983 9.53275 2.9308612 -1.008334 -8.952128 7.505976 9.63277 -10.74748 -4.1840873 5.310389 0.6587268 -10.357398 -0.59221816 5.364432 -0.89661276 -6.8665986 7.046618 1.1766587 3.873365 9.133464 2.0416727 3.4752424 -2.4844718 -2.5142817 -4.390101 6.3626747 0.940336 1.74058 2.5049996 -3.4253247 -8.567202 3.8944101 15.02771 -0.5305543 1.2330312 3.607297 -1.476068 6.885932 6.3910813 0.9857894 -0.66963875 2.5710268 -2.183025 3.071022 7.999528 -3.5865946 1.5698779 0.42874673 0.24521662 4.4193206 -10.240228 -12.285181 1.4796777 -14.535176 -1.8575627 4.676664 1.7168033 -2.9661167 -0.5808725 4.650932 11.949511 -0.62583345 -4.8145275 0.25036952 3.5381546 1.9789498 -0.8474449 -4.0545993 -3.6525075 -2.4213457 -3.628619 -4.5901866 -1.2120619 4.385886 -4.188894 3.983585 -0.704901 -8.727032 -2.6192963 8.336053 7.2215023 2.693276 0.56964296 -6.956733 2.5458524 4.8564515 -9.718344 -0.025533063 -2.3227527 -3.489724 -6.5913734 -6.7463617 2.26916 -5.043197 0.18889987 -3.7789237 3.7993047 4.7773914 4.2759323 2.7946272 -8.360319 4.3244 9.447653 18.065084 -4.9680576 3.1868966 2.8992531 0.37386507 -0.7760486 -16.806353 -6.818034 -7.9502788 13.25179 10.259324 -4.7515097 2.4801629 -4.027653 9.2634 -1.54896 8.299504 -1.3710593 15.675307 -7.8389378 1.2650713 -16.321802 -0.60638905 -2.5122175 -0.13982514 10.205921	Fenpicoxamid is a carboxamide resulting from the formal condensation of the carboxy group of 3-[(isobutyryloxy)methoxy]-4-methoxypyridine-2-carboxylic acid with the amino group of (3S,6S,7R,8R)-3-amino-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate. Introduced by Dow AgroSciences, it is an antibiotic fungicide with a new target site for disease control in Septoria species. It has a role as an agrochemical. It is an antibiotic fungicide, a member of pyridines, a lactone, an acetal and a secondary carboxamide.
6326983	-0.4386583 1.3745338 -0.8600135 -1.1769046 -0.64152753 -2.8815382 -0.08864546 1.1799351 -1.3217397 0.5657536 1.4442192 -3.6971571 0.36164105 -0.7169946 -1.1099029 -0.9025085 -0.96182287 -0.15647006 -3.6061783 2.009877 -2.5332096 -1.9840192 -1.4067484 -2.1904972 -0.92134804 1.5347434 -0.28100735 0.13860391 -1.2518042 -2.067632 -0.08585206 -0.7573655 1.386537 1.8809857 1.2656037 1.1375546 -0.9234502 1.4673624 0.8375836 3.0506706 -1.4054782 -0.4028561 -1.154986 0.016321443 -2.5418334 1.1677752 -0.14528534 0.3578384 -2.0433276 0.89012533 1.5131699 0.69208086 -0.6092625 1.0898428 1.251479 0.5935994 0.3983203 0.21306616 -0.4288517 -1.2270943 -0.7182375 -2.1158044 2.359981 2.6140795 -2.1350117 1.6137314 1.063409 1.5257292 -0.7527943 1.042754 1.0015942 2.1787152 -2.386231 -0.74208045 -1.5130894 -0.36243188 -0.6448827 -0.11749382 0.0008279681 2.47876 -1.9897544 -1.2083707 -0.47275108 1.8631597 1.0293635 -1.8130695 -0.09031576 2.0445383 1.1536896 0.67682076 -0.6132804 -0.30393893 -0.6065115 1.4960849 -0.8177159 1.1866136 0.2844696 -0.9268162 -1.5843774 0.34795398 1.9649917 0.628007 -1.1835436 -1.097071 -0.38800704 -1.6518575 -0.10098306 1.0330894 -0.70783603 0.47633916 -0.15029399 -1.2179897 -1.6844803 0.0884042 0.24668586 -0.43943986 1.4579966 0.69748914 1.2906125 1.6502743 0.1699351 -0.16298276 -2.6904087 -0.5786127 0.047626056 -0.579999 2.50643 2.4571 -0.34128103 -0.84410465 2.6015224 0.52304506 -1.2075046 0.9630177 2.2168524 -0.43188602 -0.54311144 0.121582404 4.0924077 -0.89102983 -0.5136611 0.20803839 1.1915339 1.870046 3.4282453 -2.990726 -1.4176725 2.1421332 -1.2003412 0.8442286 0.6858361 -0.30580923 -2.265083 0.32508582 0.14102934 1.4709318 3.0265305 1.7097598 0.97474533 -0.23606718 -1.3598363 0.1823054 -0.56972504 -1.4247377 0.26030892 -2.6653774 3.8279815 1.1852851 -0.1836263 -0.13301766 -1.1518515 0.7254646 1.1336607 -0.45263076 -0.025873154 -0.49739563 4.704217 1.5005685 -2.2881217 -3.4292612 1.7706031 -1.4682627 -2.3549232 -0.5841268 2.749783 1.2965469 -1.3993119 -0.7567052 2.0079956 0.85096675 3.0756822 2.5862792 1.1497858 -1.9602563 -1.2856054 1.2393876 0.76754296 0.50051105 0.7151837 -1.5331327 -2.3549879 -0.56369555 0.9501026 0.5368364 0.09508003 -0.6579778 1.4298055 0.10199467 1.6540651 1.120857 0.8818197 0.9055493 0.086579666 0.6031825 1.7310866 0.8042914 -2.0215118 0.27408683 2.402848 0.010285646 -0.5681819 0.6775998 -1.3504798 1.3779435 -4.0784583 0.016704947 -2.2589161 0.0891182 -2.288384 1.8036927 -0.22794652 2.4225612 -2.0040565 -1.1188468 1.0365994 0.46244493 1.1362185 -0.13385966 -0.14711553 -0.5974549 0.6735836 -0.197607 -0.05440943 0.21236257 0.13555613 -1.822357 -0.81746334 -0.59174275 -1.5656042 0.6690675 2.2338982 1.4397129 -0.59736705 1.8747702 -0.9837618 0.62419945 1.9166188 -2.8151445 0.97927564 0.5230701 -0.23469073 -2.0099292 0.034889743 -0.51549435 1.0771698 -0.076291054 2.7238624 0.69753 2.119437 -1.1793168 -1.2634065 0.80752933 1.1276485 1.4258521 2.3455572 -0.15947935 -0.13038583 -0.19873457 -1.1804988 -1.1863627 -1.5220833 -1.1739401 -0.57846457 0.1432871 2.6836355 -1.2188123 0.2355113 0.82639307 1.2550447 -0.41864806 3.9022486 -1.4875445 1.1905781 -1.8274786 -0.93879694 -1.8998858 -0.28407252 0.67396253 2.4654443 0.8429701	L-selenocysteine is the L-enantiomer of selenocysteine. It has a role as a human metabolite. It is a L-alpha-amino acid, a selenocysteine, a proteinogenic amino acid and a L-alanine derivative. It is a conjugate base of a L-selenocysteinium. It is a conjugate acid of a L-selenocysteinate(1-). It is an enantiomer of a D-selenocysteine. It is a tautomer of a L-selenocysteine zwitterion.
46878573	-0.6329558 7.6496377 -0.87651545 -6.000515 1.3907866 -6.993557 -1.1599531 6.9847703 -0.020743467 3.700793 6.5246797 -8.072418 1.5690393 4.9020977 2.1626716 -3.7369854 3.0676973 -0.38804948 -13.051482 5.4217772 -7.4090424 -8.346265 -5.5312233 -9.3305 -4.8337407 2.92066 3.8883111 8.813329 -4.8852015 -5.566305 -0.092882134 -1.1064212 3.6867561 6.6454 4.9010863 7.18072 1.5091982 7.701174 -0.5161714 3.192981 -3.668704 0.010896653 -1.8037217 -5.301405 -8.623004 -0.3567988 4.756307 -0.64147776 -0.46705455 6.299533 7.1204896 0.084423974 4.6129184 6.2689023 6.745202 -2.404087 0.40599638 -1.2041975 -3.6084392 -4.621801 -0.56682444 -5.587295 5.5048976 7.3808928 -2.5363028 2.080409 1.8816428 1.7249181 1.9637256 2.7522774 1.2482508 2.7978692 -8.782052 1.6756184 -2.5191329 0.09030557 -7.1371093 4.6754913 4.6055803 5.306845 -4.9442763 -4.9832115 -0.79937834 2.6507149 0.9268339 -2.1641297 3.087431 2.5766542 9.850064 -2.958171 -3.4400253 0.060496412 3.2942743 1.9673098 -0.9008697 1.6882769 4.9538903 -1.0004579 -1.0502534 1.9116201 4.647882 0.25850287 -8.406625 -3.723839 -0.7444871 -1.3370444 -0.27534118 -0.6273898 2.5253983 6.3424826 -6.8512993 -1.9321557 -6.232284 -1.55767 4.934807 -4.731703 1.8583846 2.36929 2.7973735 9.123839 6.5846086 1.4621384 -9.843568 -1.3097236 4.9781594 -8.829646 11.606125 7.630954 -2.2277272 7.1262674 9.243079 2.0028858 -9.947247 7.513425 11.691616 0.11690526 1.393993 -1.1335518 16.026217 6.3628654 -3.0936296 -1.5903234 -1.4133794 7.8625774 10.868152 -15.048382 -3.003669 8.453842 -11.145978 2.6662183 6.7418737 -0.7555812 -12.550488 2.8229313 -3.0916686 1.9846565 11.011057 7.928936 9.22447 -6.2719035 -9.054398 1.2425333 -8.007402 -6.3272467 5.49747 -6.598092 12.293333 5.924449 -5.4639897 0.35865134 0.87089103 4.4666677 6.887534 -1.0146596 -1.0665052 -3.7748835 12.154822 7.0227027 -5.5816073 -6.1999598 4.504335 -2.9557798 -5.414777 0.054734707 7.79028 1.6946316 -1.3583417 1.4254293 2.3612173 2.6877723 7.731513 7.597728 1.424838 -2.9103017 -3.0431232 1.4998581 1.1428564 -0.58647597 -0.5126176 -2.2774255 -4.982394 -6.1603327 5.035382 6.5805073 -1.2617121 -0.21515097 2.3030515 0.7504708 6.762488 6.0305047 -0.21900532 3.8261206 2.4089181 -1.3135545 2.1742206 2.2865093 -5.1586185 4.2473674 6.3234577 -1.0349221 -1.6450535 -1.1258053 -7.1082716 5.001877 -10.2198715 -1.5777239 1.095173 0.9905644 -2.2626734 -0.5324851 -0.92910886 5.762582 -5.435944 -3.4875739 -0.26406613 1.3944768 4.435813 -1.3553984 -0.62964094 0.463381 2.7370057 -1.0341291 -1.6269324 -2.8225834 5.226245 -2.0005744 1.6908911 -1.7841966 -1.385016 2.159151 5.4661484 3.2074482 2.257599 1.781888 -4.643006 -0.9991391 5.178941 -8.813528 -0.26729232 -2.849168 0.46889323 -7.123102 -3.07512 0.8489065 -0.12234648 0.29989678 3.218386 1.1010283 3.5429032 -2.0901456 -0.43770903 1.7504989 5.156781 3.6144388 9.716261 0.27275997 -0.7398972 -2.8764715 1.3313556 -0.20964396 -4.643512 -3.1755593 -3.9488373 2.2319114 7.928399 -5.262623 3.240091 0.41423666 5.5152698 -1.4009352 7.835481 -2.2347782 5.9223294 -3.215597 0.40017223 -7.2504387 0.46796513 2.6722791 4.750229 4.3840427	N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-lysine is a N(6)-acyl-L-lysine arising from reductive N-alkylation of N(6)-acetyl-L-lysine by pyridoxal-5-phosphate. It has a role as an epitope and an antigen. It is an organic phosphate and a N(6)-acyl-L-lysine. It derives from a pyridoxal. It is a conjugate acid of a N(6)-acetyl-N(2)-(5'-phosphonatopyridoxyl)-L-lysinate(2-).
5460978	0.4925022 1.0128307 -0.22226188 -1.8648504 -1.5911465 -2.9255435 -0.48035276 0.71061057 -0.8947 0.5423039 1.5169343 -2.4458175 0.056340575 -0.46832955 -1.314296 -1.4888421 -1.5364839 -0.911942 -2.15562 1.0223957 -2.7143312 -2.2598894 -1.5242417 -1.4881659 -1.004354 0.5612036 0.50530744 0.8765757 -0.4742958 -2.2246146 -0.28886324 -1.8466256 -0.15934327 1.4629626 1.9174186 0.55368984 -0.589088 0.85434145 -0.1284394 2.967409 -1.1229153 -0.41637793 -0.085448414 -0.4036663 -1.7495011 0.3495123 0.0119811455 0.16004625 -1.0491767 0.86551136 2.491246 0.35009736 0.1339589 1.043027 1.0443826 0.27619094 1.3861583 -0.58453596 -0.9091561 -0.8196438 -0.21778893 -1.1364514 1.1950053 1.4543866 -1.6288306 1.4366728 1.7132525 1.146644 -0.34895003 -0.07894712 0.73386323 1.9449797 -2.5904245 -1.2339591 -1.9621956 -0.548065 -1.1417739 -0.2140482 -0.29498956 2.1567895 -1.5216485 -1.191679 -0.9959967 1.0073434 0.9721504 -1.4113257 -0.40569508 1.5850527 0.6087471 0.60490906 -1.321331 -0.13518454 -1.2683593 1.0040092 -1.1852437 1.5793812 0.58307445 0.06922878 -1.5448188 0.19594218 1.3424797 -0.4769605 -0.65041256 -0.7586486 -0.7615126 -1.2355275 -0.25508273 -0.59668386 -0.75609344 0.14511198 -0.55918866 -1.4757264 -1.496453 0.37489733 1.2636882 -0.30552423 1.6778823 0.1999055 1.0456483 1.1308979 1.1080905 -0.9722847 -1.2839173 0.066009745 -0.30082545 -1.0969138 2.2929199 2.4345746 0.20001769 -0.6516409 2.770275 -0.05868831 -1.6452738 0.98386586 1.1169041 0.21099027 -0.21491651 0.0007273704 3.0476942 -0.48656392 -0.13607281 -0.49558118 -0.24389166 1.3842404 2.487213 -2.2540448 -0.41620094 1.3815401 -0.40582383 -0.03020823 0.011707902 -0.16785234 -2.130916 0.055804044 0.52778274 -0.07134567 1.5580227 0.7982074 0.5342238 -0.4554664 -1.4001805 0.49793774 -0.21619314 -2.07083 0.05398167 -2.5647626 2.2228365 1.0336382 -1.0953383 0.10163841 -0.72218156 1.4910879 0.23488504 0.6534244 0.060664915 -1.2280431 2.1480143 1.7037749 -1.0817722 -3.22029 2.0664537 -0.11955496 -1.4170665 0.17603448 0.9627332 0.01067993 -1.4072177 0.7452252 0.98536193 1.6362828 2.3233116 2.2099895 0.6724996 -1.1721511 -1.2918619 0.01071164 0.960318 0.8001788 0.13818502 -0.9020903 -1.7792709 -0.350396 0.8384853 1.4871192 -0.27849254 -0.2639057 1.4508283 0.36638874 1.4145713 0.945936 -0.03326568 -0.78674066 -0.79415524 0.7286693 0.7489706 0.6984555 -1.4819868 0.02318522 0.606698 0.71704286 -0.03588607 -0.035036348 -1.4783897 0.6305694 -3.0921888 -0.13769504 -0.5500374 -0.03999847 -1.8713069 1.1293578 0.2316984 2.1989465 -1.7641177 -1.0614297 1.3854432 0.03255579 1.5358164 -0.81502604 0.43009245 -0.17668076 0.7403585 0.68882173 -0.053567663 -0.16708015 0.7223681 -0.9994815 -0.4596334 0.6661765 -0.97319055 -0.20322448 1.654044 1.0161618 -0.58192843 1.0813023 -0.79892236 0.6534849 1.0838944 -1.2102358 1.0518607 0.28184304 0.31863657 -0.86313385 0.21057703 0.24235266 0.66134757 0.91318107 0.8421661 0.8405661 1.506439 -0.73090315 -0.647416 -0.035718992 1.3576924 1.709171 1.8676801 -0.6324596 1.6618843 -0.023744568 -1.0147125 -0.9134769 -1.3176517 -0.6743405 -1.1743762 0.21142961 2.0420938 -0.6297903 0.15717536 0.30659002 0.56492794 -0.5228662 3.7418559 0.07236607 1.4590703 -1.9870613 -1.1749179 -2.4480176 -0.99827933 0.5830664 1.2197993 0.58350253	D-alaninate is the D-enantiomer of alaninate. It has a role as a human metabolite. It is a conjugate base of a D-alanine. It is an enantiomer of a L-alaninate.
11756147	2.54145 5.677603 -1.1475704 -4.2925987 -6.39494 -7.1507797 -7.2147346 0.4289539 1.9743567 6.0807805 14.482094 -9.678016 -1.4585822 16.137096 6.4250717 -2.8415725 13.827606 -0.9039563 -16.085527 5.2954826 -2.695535 -12.881343 -5.8600655 -0.19543488 -5.7245564 -1.2697582 -2.7755818 16.18653 -2.9232407 -8.385589 2.0968404 -1.4286642 0.84159374 7.8090086 8.435876 3.66429 -1.079341 6.8601985 -1.7871888 -3.6900182 -4.4329233 8.01788 10.304492 -11.136097 0.03793645 -3.988308 5.4696965 -3.321938 0.6867824 5.871718 9.268903 -6.67176 4.549477 3.557383 -0.20393604 9.939149 -7.239366 2.3461308 -4.938997 -1.3054737 5.2160115 -5.8179393 -5.27267 14.103217 -4.1609325 -2.4157577 4.8580475 3.6531787 0.9557052 0.8548118 -3.425923 -1.1352125 -7.2465568 0.7713348 3.154184 -2.9489543 -5.6894937 16.718657 8.035968 10.111761 -2.3993587 -4.20738 0.23486835 8.246596 1.5318776 -6.948357 1.3527818 -6.8961873 17.118214 -6.1860094 2.2075472 -5.887433 -4.0808225 0.42989212 -0.34334403 6.5039706 1.5970755 3.7727563 -6.5086203 -2.070229 0.5478064 -14.064596 -9.288956 -1.032139 7.237734 7.600361 -3.5358784 -13.599725 -1.6132661 8.558551 -8.77374 2.4587228 -0.20021147 -3.7508304 13.358083 -5.480869 0.7181585 -2.6289675 4.799182 11.135871 2.2130826 3.4872768 -4.1182504 -1.4168868 12.106077 -15.106094 10.898752 5.9253235 -3.6897595 9.244387 1.651068 2.164352 -13.907669 3.887185 14.949714 7.927415 1.1148278 1.5301819 10.513353 12.171489 -4.952944 -2.4786534 -2.897844 4.9659095 7.5482483 -12.060762 -8.471578 4.670756 -7.087854 -2.6166878 0.6618521 -2.795657 -15.067918 4.1687055 1.2492552 1.2237656 4.822116 4.144272 6.1735945 -9.917365 -5.5224743 2.215056 -4.8001723 -6.107059 -1.2185186 -0.729905 17.280693 8.187499 -10.558662 -5.61647 3.4071255 10.279437 3.489985 -0.4255686 -2.6948092 -3.392201 3.5959766 6.4262414 -5.3042674 2.9803298 -1.7532829 1.5034878 -14.689691 -1.5412098 4.645794 0.22335222 -12.292721 6.417446 0.7207233 1.4043232 9.858197 2.6152647 2.3521712 -5.777989 2.5828454 -2.7828686 11.413643 -2.6454568 0.098251596 2.7080808 2.2050765 -2.440948 3.3431406 9.72615 3.3173647 3.8288863 5.348901 -0.79424745 7.680668 6.192064 -1.8651928 2.1731305 -3.3147562 -8.250242 6.225366 2.0431674 0.1656245 2.3949246 0.38494658 3.852569 6.141419 -9.362917 -8.622754 -3.4710023 -4.408081 -5.6851006 4.578669 -0.6025451 4.320295 2.5650156 3.8962655 8.626817 4.6302614 -4.888119 -1.8322079 2.465949 -0.30357787 -0.066722676 -5.826047 -11.258909 -1.8715326 -3.0318894 -9.747026 2.1039994 -5.5861335 -5.2241983 2.2698374 4.723322 -7.337758 -3.9588697 2.1153529 4.946622 2.9679837 0.51729953 -3.40163 4.795243 4.515102 -4.254347 3.7112203 -5.787852 -6.6585484 -2.5589137 -8.077282 3.8952148 -9.22118 -4.096166 -0.8622122 0.04505284 4.2875977 -0.035943225 4.8859515 -6.5434604 -2.4665556 16.918715 12.308968 -3.1156597 0.9546749 7.681139 -1.6071339 -4.643371 -17.801207 -8.219079 -7.043075 8.629251 2.873346 -6.230008 -5.662074 0.21387203 13.58201 6.019752 6.9092255 -1.219652 17.564024 -0.24682169 -2.095522 -13.733221 1.36925 -3.2595677 4.244664 9.647949	Arisugacin D is an organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl acetate substituted by hydroxy groups at positions 4a and 12a and by a 4-methoxyphenyl group at position 9 (the 3R,4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a cyclic ketone, a delta-lactone and an acetate ester.
440599	1.6164912 2.6964889 -2.6273763 1.3273268 -1.4918662 0.5545977 -2.0485828 -0.095690995 -1.937624 1.1613955 0.51174456 -2.296294 -1.1173857 1.3669789 -2.118329 1.61144 2.2278178 1.2334942 -1.8044742 1.5135996 -2.462455 -0.5315152 -2.3965013 -0.8175887 -1.841343 1.599521 -0.39463234 2.7271855 -0.5157772 -0.104573324 0.7408959 0.7319623 1.4269937 2.777042 3.4882112 -1.1146976 -1.7900878 -1.2061187 -0.7194339 -0.28899834 -1.8824673 0.7528397 1.7563105 0.5268047 -0.98642606 -0.13206847 0.47659612 -0.008969128 -1.5529301 0.70233184 0.94660074 -0.44631913 0.05213993 0.067821085 -0.62234217 1.7764454 0.32324213 1.248324 -2.1770923 -0.5248316 1.2608297 -0.3587544 0.06331487 2.3145983 -0.7307525 0.28027618 0.8186803 3.340764 0.34519458 -1.1272485 -0.36965245 2.6448488 -1.5454376 -2.40743 1.9058208 -2.3855662 -0.42655128 4.3530183 2.8701756 2.1019683 -1.810734 -2.5136592 -0.33624625 3.642309 1.98942 -2.1577795 1.243495 -1.4811614 5.6893206 -2.86892 0.63939214 -1.4058682 -1.6619813 1.6804633 -3.1248913 3.35834 -1.3663687 -1.4481847 -1.33384 0.14078751 0.9963636 -3.1625953 -3.8591447 -0.4909249 4.290516 -0.11805911 -1.2639389 -1.098431 -1.9133666 3.4055598 -1.7882707 -0.64315736 0.17261654 0.5594946 4.1841764 -2.6000552 0.59107786 -0.54682195 2.4831302 2.7918603 -0.5431394 -0.25105375 -4.284915 -1.3627763 2.8227215 -3.0073066 5.1596403 1.0118892 0.0074753687 3.1362548 2.533774 0.11754817 -4.3915625 3.2166848 5.23343 0.17624539 3.0812402 0.43409324 1.1596234 2.8000944 0.40667695 -1.5555665 0.8612337 3.6112747 1.2317024 0.7913891 -2.3758137 4.459996 -0.93737525 0.38391167 -0.80365 0.84529305 -2.4841096 -0.4461873 -0.22943045 -1.4625074 3.9333863 0.20771408 1.1577836 -2.1848218 -1.3880674 -0.30559024 -5.520686 -0.6986472 -1.0683607 -3.0451205 4.048644 1.6757793 -0.29091778 -2.5616903 -2.5319645 0.15122005 2.1748776 -2.0833402 -0.06953396 -0.6012012 -1.4549768 2.283242 -0.6927082 0.97918487 -0.19011301 0.44435433 -1.9640896 -0.711738 2.9829197 -1.2645836 1.6224134 -0.5888778 1.1044316 -0.14669296 2.6742697 2.5271165 2.9614692 -1.4340078 -2.7451103 1.7738616 0.66246545 -0.46139938 -0.2910586 0.53187317 1.1401194 -2.135828 1.9979234 2.5789297 1.8509337 2.5086231 0.47548538 -0.4204077 -0.8876138 2.6507316 1.3227755 0.34918725 0.21400577 0.3480962 3.2344906 0.7063156 0.9682459 -2.9441407 -2.189476 0.50932246 2.9225488 -3.2526445 -1.0894691 -1.3659693 -1.5169151 -2.687902 -1.0672287 -2.775024 -1.37239 0.6656999 -3.0318933 -0.55723405 1.7981644 0.6524421 0.23436606 1.5783796 0.98979414 0.7170003 1.4660431 -1.5636731 -0.8390444 -3.681454 -2.64405 1.3182025 -2.4823205 -1.0701365 1.7101715 1.110798 -0.7743069 0.19683212 2.899867 0.9517562 0.5727038 2.0495822 -1.7043095 3.0486183 2.3912601 -4.2171574 0.6505893 -1.2953029 -3.5449042 0.14090711 -2.786334 0.61051714 -2.7433047 -1.6508646 0.2625302 0.17652556 3.180775 2.373207 0.19646344 -0.17959467 -1.2290707 0.80759686 2.2988482 -2.4360037 -0.84962946 -1.6562626 -1.555789 -2.1361334 -3.126766 -3.326744 -1.5020748 0.6758019 1.1273869 -3.866853 -2.0647988 -0.669891 2.2845628 0.37754366 0.09694715 -2.5017467 2.976165 0.17174062 0.15950456 -2.8433552 1.3953798 -1.3202704 -1.7128788 1.5408647	L-2-aminohexano-6-lactam is a 2-aminohexano-6-lactam derived from L-lysine. It is a L-lysine derivative and a 2-aminohexano-6-lactam. It is a conjugate base of a L-2-ammoniohexano-6-lactam. It is an enantiomer of a D-2-aminohexano-6-lactam.
136262915	-2.2068489 9.4779825 -3.6032557 7.053553 -0.6646847 -8.464531 2.0594451 4.3179765 4.1487775 3.2418761 3.0187716 -8.0781145 0.09979279 8.375562 -1.1488899 -3.0718591 -0.34044403 1.3023856 -15.126625 8.0395355 -8.742333 -5.446047 -9.705553 -2.361939 -7.585023 2.4148278 -3.1681962 -0.090827584 -0.13977432 -5.4159718 -1.0435963 -1.762741 5.4442472 9.997561 9.907448 3.1367376 -0.7050508 2.5752404 0.91635203 -3.8435197 1.350784 2.7841935 -8.46908 -4.780827 -6.7350287 0.41626918 1.6847949 3.6954422 -1.0392103 1.2387018 7.3081484 -4.3304877 3.1586013 7.316755 6.2445545 -3.8309765 -0.09367365 -3.5570607 -6.001511 -2.8903747 2.6555557 1.723706 3.302355 6.0572023 -4.482688 1.369243 2.3404899 8.775916 0.16391045 -1.5702244 1.5263381 4.3562527 -13.206241 -3.4827354 1.642491 -2.2793148 -9.114198 7.3554587 7.00768 5.5750813 1.2939942 -8.474986 0.8269945 7.0548897 -1.9912696 0.5116321 9.683062 3.7576075 4.2542906 -4.358302 -2.0788069 -1.2747205 3.326903 0.7486985 -7.6141167 5.4923425 9.118838 -4.428346 2.5057716 -1.40758 3.7156732 -0.0015449766 -10.9548235 -0.21908513 6.8371863 -2.9257734 7.8421035 1.6199162 0.8681778 8.770042 -5.1006207 -3.1974394 -5.5705433 -3.2456772 9.076197 0.6470883 1.8032961 -4.9152412 6.693404 5.881273 7.911668 -3.1076772 -17.604626 -3.7844715 7.7696524 -7.2449603 14.983919 2.6346893 0.2752142 12.504363 6.8286695 -2.5294425 -11.408125 7.2171984 18.04101 -1.0745372 9.886892 -0.33059698 10.4151745 10.080466 0.57465804 -3.9060585 3.0461557 8.443623 12.998293 0.087091595 -4.438951 12.380066 -7.8570733 1.1690258 6.6014132 1.8780327 -22.753918 -1.1825199 -2.7053027 -0.6693961 16.91053 5.286782 7.0096135 -8.861003 -1.7348666 0.45462447 -15.919724 -0.37870756 6.2792783 -6.949545 13.9622135 7.4981036 -6.470318 -3.6240015 1.0780994 1.3840382 7.5386877 -6.8921804 2.2775297 -2.1344335 11.249496 4.6853156 6.8466296 6.7889667 -4.0970006 -0.93580294 -1.3074133 -5.4039893 8.700334 -8.035008 -1.5164562 1.1929667 7.3521934 -6.3334665 10.459945 8.127974 1.1872746 -1.7756507 -4.9484267 7.0755997 5.5922236 -1.9690822 -3.346755 -1.219524 -1.9424275 -8.6761465 8.992648 9.971787 4.790827 3.7055132 1.8924968 -7.893958 3.8669055 4.3418746 2.9217901 8.707086 4.3225527 3.9408622 7.84116 4.9530435 2.18202 5.0002494 1.7733293 -1.5335673 -1.3681222 -16.59098 -2.2522783 2.1140227 -11.781943 -9.3749 -2.4729812 -7.223546 1.3167062 -4.0913734 -1.6748067 6.8190937 -0.018532693 0.39633316 0.576067 -0.5100793 8.344585 -2.429844 1.3367904 -2.222984 4.3171597 -7.5453973 -3.7003648 -2.0954366 1.6033994 -5.2134204 3.1306326 -3.7884116 0.84571207 -0.29131123 8.78904 3.08489 0.6128852 7.8423014 1.9617516 7.342259 1.7890339 -12.413044 -3.1526346 -1.0652504 -2.7595868 -4.674862 -7.3056107 1.606441 -2.8219802 -1.8527097 4.599041 0.40347415 4.912572 0.72070485 0.9139414 5.7056804 4.301006 -3.2433841 6.2893376 2.258852 6.057994 -2.334634 1.8799503 -2.6123147 0.8123657 -6.9844437 -5.7815967 1.8650513 8.823509 -8.569505 -3.3669293 0.31188545 4.9512954 -2.354724 1.4549897 -7.546508 10.066317 -5.256208 1.5248271 -5.3113685 -1.5215025 1.1996869 1.5248865 2.8371577	WO2-molybdopterin cofactor is a W-molybdopterin cofactor in which the coordinated tungsten species is WO2. It is a conjugate acid of a WO2-molybdopterin cofactor(2-).
50899862	-3.4731853 3.1922457 -3.8515863 -1.079812 0.021649636 -9.80889 -8.970979 2.2130458 -1.1482143 1.8741194 7.218451 -9.414651 -1.3114581 10.06872 4.2605715 0.6303467 3.8819528 2.0588086 -12.866614 6.674681 -2.793233 -8.247076 -6.7864685 -5.49624 -2.0183635 -0.71677685 -3.9013333 12.225366 0.86301696 -3.546102 5.7878304 -6.9779525 5.594378 4.739163 2.622439 4.733125 0.37214863 4.60157 -3.3530865 -3.7997491 -7.6070666 4.3806877 3.1900213 -2.1526167 2.0678582 -8.199355 9.784554 -5.8497615 -1.4336798 6.464973 9.166159 -2.981155 7.189122 3.99823 -0.11516796 1.5134063 -7.3024106 -1.4620186 -3.7494042 0.20167461 0.6129262 -5.2797284 -4.299474 6.704969 -0.6659054 -0.7772416 5.904489 1.6235038 1.2207794 1.0091773 0.08621773 -0.55150735 1.3686548 0.9533503 -0.31041634 -2.2524164 -9.6411085 14.663764 8.806945 4.835935 -0.5010695 -4.605906 4.411743 2.1597126 0.21847615 -5.8198147 3.6455362 -6.3680286 15.209679 -4.3516035 -2.8198535 -6.2044888 -2.659298 -1.0386472 -5.480687 2.3458622 0.3183335 0.2325856 -5.290994 -2.204286 0.9924678 -8.905179 -10.516157 -7.387787 9.213 4.2434587 -2.2210934 -4.878268 2.7575784 3.6530492 -3.2021964 -3.0688868 -3.148849 -0.023362309 12.272704 -5.5539765 -1.6554976 2.1864312 6.390479 6.2920995 1.9816258 0.79152423 -4.7671404 -0.40627545 9.8112755 -12.254748 8.684886 11.227305 -3.7244453 2.6430686 2.2147887 3.4798112 -10.33829 2.2824402 11.995104 6.773798 1.6462134 -3.6264405 3.588587 6.9187255 -0.071826965 -0.7794595 0.6194666 5.989459 7.20791 -6.5293374 0.050647363 0.6371264 -9.544973 -2.0558739 4.5830846 -2.8798559 -12.350299 1.8779286 0.6404791 0.85026246 8.617398 -2.6528811 0.78157353 -8.143358 -5.9888906 -0.76576144 -1.5666176 -5.1878524 5.862825 -3.7532623 13.150733 4.9997888 -3.8374689 -7.5894027 -1.0272704 3.087154 8.455657 -1.686245 -1.870862 -1.8625383 4.8294125 4.7943707 -4.980864 3.7481928 0.6880467 1.0358225 -11.780783 -2.8470938 4.1970463 1.8367096 -3.5225706 1.286586 2.7840183 2.4657226 7.324473 -3.9365287 0.22041433 1.5529015 -5.428075 -1.6628314 8.505491 0.4083304 0.01621858 0.5739462 0.9614701 -5.7909713 2.1211414 6.875525 4.157217 0.56263816 0.25091556 -2.4709418 3.8793085 3.3382146 2.6487126 1.6808872 2.7947135 -4.669287 5.2812247 5.490343 0.06199938 0.57601357 -5.9073367 -2.3234813 7.0936556 -9.257614 -9.95508 -4.416617 -6.428639 -3.6072404 4.537745 -2.143486 0.33006403 -2.465548 4.3232765 6.1306562 6.100797 -0.020081371 0.07499229 1.7012522 -3.885549 4.734099 -4.0956097 -3.8140388 -0.66313815 -10.698992 -9.70256 2.451001 2.16155 -4.8639426 4.9083395 2.516464 -10.124463 -1.547021 6.8716755 9.178151 5.6082907 4.1682463 -7.216543 0.86352515 5.7617474 -5.9269876 -2.1463125 -7.526941 -2.757727 -6.645541 -3.6262937 3.7628784 -10.3188925 -1.6054044 -4.7372026 1.316755 3.0396316 5.96275 1.452391 -6.4691415 0.12543008 7.632204 14.613512 -6.126486 1.9719808 4.747439 -3.544049 -0.12751496 -14.840477 -5.5021214 -5.4467196 11.897326 5.7889338 -6.3033156 -0.87642 -2.1390789 8.850337 0.018020801 2.007484 0.4176749 10.251244 -4.4649854 3.39903 -10.328026 0.5150443 -5.169509 0.7214953 8.626981	(-)-sanguinolignan A is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a member of benzodioxoles and a gamma-lactone.
123132019	3.698356 7.5625024 2.204687 -9.258104 -2.7056613 -7.4469323 -5.816183 2.6874661 -10.444171 6.884087 12.756971 -8.668795 4.645538 0.110397264 0.028338976 -5.235229 2.9224684 4.8020134 -11.963783 2.0147228 -4.7307205 -3.9420485 -0.6302719 -11.438159 -5.723082 5.4700603 3.8090808 12.448862 -6.0321765 -8.435422 0.42265752 -8.6711035 -4.7042556 5.8553386 14.075554 7.950424 -1.0381262 10.17173 -1.4369307 9.384664 1.6857677 -11.078744 -2.242918 -2.1533175 -11.566369 2.5055935 -0.1334055 2.6527274 -3.2617843 6.429703 10.922496 6.073292 8.107648 7.6697226 4.119073 -6.118058 1.1568022 0.61347806 -0.3638051 -5.165559 0.1269235 -10.843951 1.5530392 13.706782 1.8932095 3.0209484 4.2800636 0.8270325 4.9639764 -9.649034 3.569498 0.39652246 -7.861913 0.93517107 -3.5860415 2.6843364 -4.400476 7.36924 4.500108 4.682861 -6.681908 0.048130203 0.8339459 12.1524105 3.8589697 -2.4828854 -1.4940028 1.5343508 12.233786 -7.910772 1.3133178 4.043523 6.915403 -1.7147573 -3.056184 0.90431154 -0.10352768 1.5716848 0.16473937 5.47743 4.667185 1.9424518 -6.400996 -2.055961 -7.8954253 4.4514756 -1.6200026 0.47062606 3.6830823 9.102491 -6.8580837 -0.49957547 -12.840035 -3.5913126 -0.8395808 1.6862242 -5.8056083 8.620265 7.2168894 10.897372 14.888326 0.44747785 2.2784436 1.0503831 9.118121 -20.425505 12.183006 17.00204 -3.9495027 10.243559 14.596667 -8.269907 -6.8005896 5.0562305 8.570647 -4.9988194 2.6886785 -0.1753563 15.2287855 3.4014993 -3.9558296 -0.7375759 2.3164928 6.7465615 10.65944 -18.295046 -3.7901716 10.5559435 -9.170074 -1.5079033 -1.5183996 -2.5453382 -12.054679 3.6887743 -2.4422574 -0.04532376 1.5178143 8.953391 15.614341 -4.126248 -13.443185 6.2630925 -2.7862146 -8.501096 9.515988 -1.5973989 4.5723042 11.277227 -5.65246 5.7042284 -0.4220963 9.880261 -0.84529537 4.64053 -1.041472 -0.1370834 13.93134 6.4813433 -11.240942 -11.590113 3.540489 2.884205 -5.0905967 2.2601647 8.866581 3.0846703 -5.188252 0.5935608 5.160039 10.571694 3.9986367 14.12267 0.8493428 -3.5600746 1.5019808 4.353098 6.5168715 6.2138634 6.391378 2.3462622 -2.2371955 0.89910585 3.0104692 2.724958 2.0610418 -6.1643777 3.128837 -3.1809616 4.1061544 -0.7524499 -4.1436124 0.7514373 6.362645 -9.54344 4.019122 -2.4081116 -2.2044182 -7.268546 6.3181014 -3.5087216 -3.8556633 10.092779 -7.848329 4.1786075 -19.78974 5.2385545 -7.5243225 -0.88513654 -7.6656356 7.087843 4.879172 2.7158628 -4.4017816 -6.683242 5.1527596 0.51543766 11.619438 -3.0554495 -7.6802387 -4.5278273 -1.7242126 0.0642655 2.427573 -3.1011472 1.7623124 3.8681245 -1.8437047 0.6444605 -6.033771 12.468338 10.811498 2.4501228 -1.4490387 3.489202 2.5009997 -6.091397 11.799432 -3.391116 -7.539611 -5.476341 5.811701 -6.0887537 -4.4488597 -3.3795931 3.5529592 3.395819 6.358623 -3.0333652 10.911202 -3.4620879 -5.107117 -3.4605143 0.7332282 4.9055767 0.65722245 11.082146 0.45807827 2.6710575 6.418578 -5.9246426 -9.674408 6.5036745 -4.8983483 2.6976964 10.498698 8.251095 1.245058 -4.286297 7.885962 7.3340807 9.97294 2.6540265 7.0296197 -3.6981668 2.7064385 -4.3926225 2.5293396 1.3743595 2.11718 2.3919842	N-arachidonoyl-L-leucinate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-arachidonoyl-L-leucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-leucine(1-). It is a conjugate base of a N-arachidonoyl-L-leucine.
7098663	-1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.89427507 -0.4571319 1.7572788 3.8593316 7.545863 0.11872052 -2.4125793 3.7183156 1.2534652 0.17531255 -5.4087896 1.0559 -0.6964599 0.7958391 -1.3773451 0.7096687 -0.14201486 3.1361682 -0.5684628 9.074286 2.7178292 -1.064693 4.224936 -0.11589483 6.032211 0.3599074 -1.8449875 4.0479484 -1.1982366 -0.97284716 1.9360437 -3.4271555 0.6351646 2.1406019 -2.4334824 -0.36924893 1.4457883 2.3597217 -1.4898887 -3.8250897 0.83372426 2.2832036 -3.2370467 1.6747096 0.6369018 -2.9157455 -6.160848 4.872903 -0.6743826 0.33341017 -2.712529 -3.5046206 -2.3173387 0.97600293 1.6644205 -0.36976314 4.60444 0.9596788 2.910897 -1.4240137 -0.06993558 -0.78417253 -0.31337667 0.9069892 0.01797679 -1.9344947 3.7202973 2.0272882 -0.36222535 -1.5592698 3.6487482 -0.15771426 -6.056624 -0.10489564 4.7414985 1.7653673 -0.0411831 2.4088786 1.1345751 0.9208749 -3.1538086 2.5762546 2.6935856 -1.5936732 6.2054887 -4.611996 -1.9129487 2.029637 4.404167 3.541838 4.1274447 1.0170959 -5.503815 -1.7741355 1.8548543 -7.432173 5.904198 3.490244 -5.6513567 3.4573843 -0.3612526 2.3106759 -4.507795 5.924845 9.438262 1.7965736 2.7950568 -1.3577588 6.595126 5.620881 -3.5353339 0.499804 2.4746945 1.5446899 9.424361 -2.2379448 -4.084373 6.288948 -5.583689 1.0914161 4.485253 1.3720514 -4.5514464 1.5466398 -0.04251372 2.610386 8.102542 3.7223926 8.0387945 -2.2040548 -7.20256 0.879198 -3.29351 -0.70237607 2.272645 -1.0627543 12.39417 2.739331 -3.7806983 -0.18390805 3.2849743 4.9247007 3.609856 -1.1673666 -1.2562557 1.0555104 5.0718493 4.9609466 -0.97143203 0.27070075 -4.855925 0.6226642 -4.5762296 -0.17859958 0.4124117 -2.0239792 2.2633224 -4.032306 1.1068101 -0.7790195 3.218712 2.3639793 0.85369736 2.855102 0.11155828 3.9168859 0.826236 0.88211995 0.78067905 0.53074414 0.94873923 -0.30156142 2.342614 5.0309176 2.2396626 -0.36234218 -1.1282576 0.13889243 0.4751948 3.5242124 1.4259079 -0.20208713 -3.4690852 -1.2372059 -2.4289038 3.2937708 -1.0099214 0.65236235 2.393159 -3.534786 -1.0307045 -1.3500531 -0.08057825 4.578143 -1.4160458 -4.7064366 -3.8999352 0.6326652 2.259227 0.98684424 0.6889367 0.8485177 1.377669 1.9307419 -1.8011537 -0.078072906 4.805495 -0.0595655 -5.429142 -2.4854827 -2.484081 -1.4712324 -1.359119 -0.029992566 3.997549 1.4011773 0.41795748 -2.6859906 -1.0497562 -0.97160554 1.5695366 1.6045095 -3.4086199 2.766197 3.7704492 3.8212574 -0.018625818 -6.3183203 -3.3438964 1.8223343 -3.575338 -2.5662289 1.286201 0.42281973 0.38957804 -1.5661783 3.6549575 1.5081291 3.7210643 -0.13664731 0.35740387 0.64518446 -0.1132935 0.28093746 6.514836 6.9969416 -0.063946865 -2.8872454 2.816795 2.6920795 0.5747527 -1.5123596 0.72966444 -0.5380582 4.3168406 -3.8776772 -2.730922 -2.1146104 5.309679 2.2633517 1.3087183 -2.4138224 7.7249427 -0.41117314 1.4908564 -6.2473183 -0.27934635 -1.5836881 3.5184205 1.8361593	Alpha-D-altropyranose is a D-altropyranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-L-altropyranose.
10313234	1.0832466 1.6483232 -1.1146129 -0.48072612 -2.6695836 -1.7317708 -0.94186336 0.03588207 1.6444228 2.8100872 3.0645056 -1.9851774 -1.8866023 5.587263 1.5855975 0.6743109 5.5255647 -1.0544664 -5.5376806 1.9803174 -1.0136667 -6.0043297 -2.2611992 0.36883286 -2.4585009 0.8438182 0.4239168 4.5974436 0.20067813 -4.1857467 0.6285866 -0.074141115 -0.82749605 3.2981682 5.490351 0.39103794 -1.297383 1.9099653 -2.320304 -0.8708708 -2.497525 2.145783 4.1488495 -1.7293543 -1.2203147 -0.22137557 0.32780233 0.32905254 0.33519012 2.4880834 2.7752762 -2.5634918 2.8847208 -0.18488021 0.9407433 3.1195562 -1.4405167 2.4666445 -1.5791332 -0.24680199 2.8686008 -0.622882 -1.5455865 5.00196 -2.803911 -1.8150474 1.5074253 3.7264624 -0.65073615 -2.1254785 -1.6624836 0.7489661 -4.485032 -0.09044289 1.2994859 -2.1067743 -1.7234626 3.1601188 2.238677 2.192164 -1.8600523 -0.9025407 0.022941604 3.8410401 0.8785399 -1.9067011 1.4590737 -3.5856457 3.9796958 -2.162136 0.92331576 0.029224087 -0.83966297 0.75958073 -1.0170224 2.6051555 1.0106188 1.4345088 -1.7033037 -2.1972063 1.5372903 -4.523112 -3.057832 0.23809884 3.7547631 2.029 -2.6402943 -2.4777765 -1.9681392 3.383132 -3.8226478 1.4871184 1.1564656 -2.2405221 3.1860516 -3.1684299 0.75616705 0.2347266 2.7426984 3.2197514 0.9460034 1.1001521 -1.3059405 -0.19557308 3.7495232 -4.3742995 4.543975 0.76921886 -2.145408 3.2886393 1.0173572 1.2368413 -5.0557227 2.3112328 4.918015 1.2318269 2.203495 0.83721006 3.6643267 5.3420997 -1.7848209 -0.3661359 -0.8946942 1.2368362 1.9073331 -1.1976538 -4.269396 3.203859 -2.6066918 -0.933235 -0.77068764 -0.24333324 -4.7892303 0.6082207 1.0190918 -2.0157895 3.2411504 1.4765096 2.8310952 -3.16165 -2.6220489 1.2244488 -2.6605217 0.08933985 -2.7107446 -0.02159404 4.781063 2.6600215 -4.5567346 -2.3827415 1.1177125 3.1539974 0.46528876 0.7456064 -1.7004158 -1.4510329 0.0037424266 3.7308931 0.22242406 1.6244544 -2.2337098 0.7032473 -3.045756 0.529181 0.1265577 -1.9698914 -3.0021641 1.1128381 0.5717717 0.078416266 2.9349043 2.2749 1.76265 -1.6412609 2.5767288 1.0090095 2.5856106 -0.8268842 0.659075 1.7868978 2.1873672 0.5742343 1.6868714 3.2643363 0.81406254 1.544599 1.6215739 -0.9148262 1.5367457 1.5189553 1.7901444 0.8006868 -1.1318165 -1.1974493 1.5811434 0.8361107 0.77808994 -0.032771707 -1.1231985 -0.20068562 1.2657261 -2.808028 -1.1411883 0.31687576 -1.2341825 -2.9680433 -1.0389595 0.4821825 0.30701143 1.1345073 0.36280534 0.7112962 1.0489293 -0.618463 -0.5441443 0.25873697 1.408177 -1.0194249 -1.5893514 -4.609439 -2.0882878 -0.030227568 -2.2872472 0.7865574 -1.5842423 -0.49526775 0.68944126 1.8390285 -0.9686054 -3.0799909 1.8914016 0.40810686 -1.5201081 1.4349192 0.65134263 2.5059314 2.482258 -1.8433692 -0.049699277 0.10602434 -3.5946813 -0.037573144 -3.5065415 -0.069902495 -2.3571603 -1.1012548 1.516581 -0.32323322 2.4154506 -0.77894324 0.9638021 -1.3363417 -0.926597 2.6971543 1.6906598 0.24173658 -0.3110009 0.31498468 -0.30401164 -1.8689284 -4.092 -0.9830072 0.3618661 0.9362802 0.09512335 -2.8170805 -3.839068 0.1656419 4.0415053 2.3051472 0.58546513 -2.2628124 5.608318 0.970184 -2.2668538 -4.7775397 1.2697676 -0.85114586 0.5272546 2.3615115	(4R,6R)-hydroxy-2,2,6-trimethylcyclohexanone is a member of the class of hydroxycyclohexanones that is 4-hydroxycyclohexanone carrying a gem-dimethyl group at position 2 and an additional methyl substituent at position 6 (the 4R,6R-diastereomer). It has a role as a bacterial metabolite.
91666435	7.707677 14.525544 5.9180202 -15.046336 4.277186 -11.496405 -7.5957904 12.544576 -11.339636 9.896537 17.224201 -14.866707 5.5928617 -6.6085196 -2.135579 -10.693175 1.4415898 12.416508 -21.737276 1.0635611 -11.690314 -8.461815 -0.05577126 -25.795353 -8.312008 14.283554 2.4114552 19.828701 -14.1403675 -14.8003235 0.522922 -11.763544 -4.6629143 13.203474 18.179888 12.924949 -7.0247707 29.125177 -3.4913847 14.827449 -5.69995 -16.98972 -2.6379206 -8.581356 -22.422539 1.2674657 -2.5004556 6.333392 -3.543263 11.765282 18.862774 8.290741 13.77835 12.285874 11.55441 -15.633994 2.9573665 -3.3839846 -1.7177172 -8.308676 -2.2993317 -21.544561 3.5311263 26.170565 10.65269 2.257622 2.1459439 -4.4322863 11.438821 -5.217135 0.99199724 -1.2512008 -13.203739 11.60224 -4.9478784 2.5581703 -6.824432 13.487357 4.7327623 4.8787565 -13.765901 -4.704265 -0.08266705 14.876948 4.411795 -0.65869313 6.87258 8.316021 26.530127 -14.553288 4.7956414 12.7337885 13.380397 -1.4709035 -1.8624966 -1.8071975 7.6900067 -2.438319 12.553435 13.427446 12.28656 10.16283 -11.166885 -1.8750049 -20.11284 9.0444975 3.8026657 -1.53756 7.237751 22.102043 -11.85991 7.1752834 -20.114164 -3.4243102 3.562265 2.564469 -7.0905447 8.235877 12.723447 18.39796 26.647163 4.701772 -12.237267 -1.5150905 11.8195305 -35.051666 19.916357 25.41244 2.1922863 19.589025 25.03226 -14.107563 -10.87216 12.093461 17.877672 -5.085881 9.078158 5.9567657 30.167406 4.3492937 -11.489145 0.72505987 -0.37406385 10.985749 24.32592 -33.832325 -8.041629 25.597748 -19.223593 3.204208 6.6470394 1.0401409 -16.6909 4.797091 -10.168559 7.3572783 13.172901 24.176598 33.356083 -5.3151317 -25.130642 5.44551 -13.650884 -15.425392 18.475597 -1.167308 13.934809 20.506714 -15.314563 15.221612 10.168608 19.72825 -2.2726705 3.1433616 -5.306293 -2.2269433 30.991663 11.903775 -22.030209 -25.229616 3.4050848 3.8428268 -10.719606 3.3163896 15.466207 9.581894 -4.2462945 1.6595652 10.086631 16.90908 5.065428 29.378544 -3.0585322 -1.7464811 -1.4717996 2.7000694 6.6218486 13.6018095 8.367014 3.7546155 -15.849412 -2.8851025 8.48955 10.075429 4.3090386 -12.514755 2.227934 0.3964126 2.194268 4.8969297 -10.35587 -2.0014474 11.167862 -19.352247 1.1363361 -1.3327401 -12.118757 -5.5065136 21.030958 -5.5411363 -7.797496 15.427966 -13.811311 10.97818 -38.01665 5.0860376 -11.869175 1.3036984 -12.830239 12.398081 3.3121123 6.331269 -11.7130165 -13.7695465 4.060775 2.7612932 26.748152 -1.9270685 -10.936396 -1.0635341 0.17612474 -3.2262857 7.412191 -7.2328844 7.4629564 5.5592637 4.4348464 -4.157614 -7.348656 18.11149 15.142042 -1.135008 -1.3146758 1.2647333 3.702329 -6.1475925 15.123543 -15.82252 -13.884804 -10.219275 6.78978 -12.955245 -2.3300898 -10.570026 14.634544 -0.60976565 2.7268078 -10.352357 17.253832 -8.909534 -10.677766 -5.7748966 6.872299 3.8340049 4.886047 24.955273 -8.008901 -11.299696 15.469147 -6.9690313 -9.423517 -0.3854246 -9.021931 -3.4490447 19.7026 9.536545 5.0935607 -7.3371096 13.792146 9.902039 19.679258 4.9328275 13.824721 -2.1850188 10.613906 -14.308439 8.206631 1.5192741 7.9891562 11.75101	N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as caproyl (hexanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
161557	-2.9696965 3.332661 -2.527241 -2.495261 0.39453784 -9.040646 -2.5703301 1.7773147 1.355011 1.3450975 6.575952 -8.175506 0.7284744 11.252243 7.7973228 2.0309842 6.4939265 -0.25818327 -13.394222 4.9176283 -2.8191574 -9.238773 0.7596904 -5.063006 1.6504228 0.9386375 1.3727367 8.922569 -1.6046163 -1.6113218 0.40650994 -2.4825509 5.0486608 5.874164 1.4640188 2.6708517 0.50536156 2.4186082 -0.17004809 -3.35033 -3.2957568 1.5123994 -0.41540426 -7.2302566 2.538168 -3.1312795 7.48054 -3.7376285 2.61116 10.230868 5.4704533 -0.42824858 4.222499 3.0852823 0.14777094 4.214733 -9.776318 -1.9277282 -2.366982 -1.8678973 -3.0932987 -3.3782506 -2.2736661 2.083097 -0.6821132 -3.6373 3.4421751 4.3549886 -2.3453224 4.0428734 4.720761 -1.0567831 -0.5215303 1.1486896 -1.80085 -6.507777 -8.239321 11.145434 9.093519 6.3931713 1.5468533 -4.792598 -0.70289564 -1.0821035 1.3463666 -1.9082913 -0.24970981 -3.515505 10.781645 -4.355595 -0.56189394 -5.5083103 -1.3332481 0.23982577 1.0346825 2.1859844 2.8036442 2.1393085 -5.634876 -0.7092454 2.8038166 -9.097005 -10.362746 -1.2838765 7.756661 1.312879 -2.066917 -2.730367 2.2272596 -2.8314354 -5.515761 -1.4670137 -0.7317052 -0.49397016 8.856705 -5.225824 0.67133594 -3.5623815 2.9358299 8.03366 5.416273 0.3606747 -6.8817286 -3.6808465 8.293178 -7.6768 5.8116055 5.8191833 -6.3241577 3.1922991 1.5527792 1.571381 -9.022186 -1.1421555 12.998849 7.5994787 -0.21612386 -3.4136498 5.9512854 9.000746 -4.030477 -2.308186 -1.6674018 4.9789815 10.673748 -7.308344 -2.6495383 0.68451685 -8.405444 1.0598845 9.106292 -2.260426 -16.625866 3.4008977 -3.9030716 3.4565403 9.718088 0.9591679 -1.5925323 -7.9539385 -4.2950554 1.3743615 -1.0790868 -3.3582637 7.814603 -3.7036505 13.842788 4.473536 -3.7249322 -7.5630536 -1.8011705 2.9905005 7.898289 -3.2457428 1.0075026 -1.3657216 3.5367086 2.2544892 -2.8976305 6.3279424 1.7388165 -2.5358832 -11.599724 -4.4902873 3.476201 -3.9446466 -3.988244 1.7890284 0.18914858 2.26866 3.2447383 0.12616062 1.7348893 2.427649 -7.5196757 0.77289003 5.4106474 -3.7536247 -1.7496575 -1.4561275 2.84908 -9.262235 3.30253 4.616659 -0.81114805 -1.8392067 -1.7138113 -2.638811 4.799504 2.6106222 -0.122698694 5.819281 -0.8593583 -3.770358 2.4947076 0.88346726 -0.7017394 4.295428 -0.29811004 -4.290056 2.8765721 -8.794953 -4.683916 0.7355333 -5.8322635 -4.500465 4.088979 -2.8568933 0.9539427 -5.3024435 6.4037704 7.910815 4.0514245 -0.73604643 -5.2821593 -0.19557178 -2.3526278 1.1154902 -0.3772756 -5.417232 -0.43802935 -6.3945045 -6.4863358 0.38369927 3.8041477 -1.7759687 1.0683084 -0.8138769 -0.9228309 -0.09008069 2.9417446 8.52201 0.4898674 4.2082744 -3.160881 -0.38892362 2.5592375 -7.697932 -0.011088595 -2.901998 -0.60082555 -6.833905 -4.8113866 2.7329266 -8.340365 0.59453607 1.4607304 1.4055076 1.1236484 4.8099318 4.167351 -3.489624 -0.73993325 11.080549 8.9026165 -0.8942508 4.8928714 5.334133 3.5356886 0.053587466 -10.579302 -6.4252405 -4.6011815 6.2538414 8.551039 -7.979172 1.1932257 -1.048684 9.279689 3.012723 -0.9451109 -0.83488375 8.457955 -0.65691936 1.9368726 -7.1284637 5.1005716 -5.233222 3.5266054 3.9417489	(+)-dihydromyricetin is an optically active form of dihydromyricetin having (2R,3R)-configuration. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a secondary alpha-hydroxy ketone and a dihydromyricetin. It is an enantiomer of a (-)-dihydromyricetin.
25058086	5.129216 7.7597895 -1.1561459 -2.9744055 -4.263379 -4.385415 -9.528593 -3.4232852 -0.76624227 2.002565 10.140894 -7.9263425 1.975383 12.70405 2.935248 2.3168557 10.941771 3.2341516 -6.829238 6.6992292 -1.0676333 -0.9966463 -3.3961656 -4.811091 -3.5161748 -2.341931 -1.4857334 11.978377 -4.484015 -3.3273268 2.178757 -2.4853902 0.04732102 7.4556346 3.8438873 0.6815425 -0.7402584 5.919382 -0.09134952 -1.4914126 -4.1312666 2.2095823 5.455143 -7.523203 2.9847083 -5.2057505 3.1606946 -4.2416697 -0.35671878 1.9744456 7.8193154 -5.0646834 1.1632802 3.4748378 -2.4526978 4.342757 -3.150519 0.93146795 -4.414195 -1.3165616 2.0406268 -4.49156 -6.28309 11.845937 0.29516274 -4.422901 -0.29688993 2.922801 1.616796 1.6397228 -1.9747385 -0.14246595 -2.684362 -1.2272666 2.598505 -3.506672 -4.0391865 14.722252 9.193887 11.254557 -0.3742204 -5.848114 -1.6303325 8.526898 2.8097084 -6.5819044 -0.8577107 -4.14729 14.436584 -5.070746 0.186848 -0.9614258 -3.0078015 2.1723213 -1.7290055 8.292917 -1.573396 1.4119395 -4.275362 -0.33476645 0.02452226 -10.454049 -8.634403 -1.4759696 3.316392 3.9679298 0.47287267 -12.741404 -2.7207432 7.2897286 -2.2423577 -1.3497478 -2.013079 0.68698764 11.513494 -2.4974194 -0.4424314 -1.7242537 3.9105496 4.524093 2.8783617 0.21557094 -6.9512944 -0.506142 10.977188 -11.566526 9.903723 3.2503018 2.2147214 7.130229 1.6611059 -1.4533334 -13.149477 4.5006933 10.460445 5.6673765 1.396867 1.4674685 6.395376 9.115889 -5.1659284 -1.4860145 -0.8839865 0.2551808 4.6005716 -5.0459166 -6.7242494 5.7248225 -1.7643796 3.9465945 0.5128194 2.0059125 -11.314541 1.6717927 0.082355894 2.1301417 4.592376 3.9251356 4.988447 -4.60048 -5.5734425 -0.7151304 -8.159491 -2.4659283 -0.005353868 -4.226438 12.173496 6.06187 -7.111909 -3.338564 -0.2933842 4.300425 4.1145864 -1.6077167 0.6896766 -0.055823013 1.4914927 6.9025207 -4.700983 4.0551515 0.8558378 0.023301065 -7.4332514 -2.0160928 6.075889 -5.2301455 -7.2706075 6.776651 -0.40064985 4.112501 7.2602296 1.8527774 3.7013583 -4.156729 -3.5373902 0.34435976 7.498295 -4.4052467 1.6469551 1.9032947 4.488423 -1.8036817 3.3707957 5.2599607 3.9143264 4.036789 4.2045145 -0.8704937 2.9548798 7.9415994 -0.65142596 1.7688262 -0.27457803 -3.6948347 6.3999376 -1.1665992 -0.5911274 -1.8391228 0.44690546 2.4786875 8.835567 -8.893563 -3.6553845 -3.746122 -6.717998 -6.8544655 3.3519144 -3.3880804 2.3366704 -1.6016412 3.9394288 5.7054467 2.8352132 -4.1383915 1.4778749 4.4830427 -0.19405548 1.9004928 -1.4989327 -4.071962 0.71420217 -5.0547595 -6.327406 1.7024883 -6.1396103 -4.928583 2.645153 4.3804564 -3.3666415 -0.062547825 5.460115 4.6667037 4.006635 -2.8353612 -1.7770789 3.646533 1.3651392 -6.0505586 2.4140382 -6.3919783 -3.5453691 -2.5947204 -7.2043085 1.8088682 -6.7820067 -2.6126447 -2.1136813 -1.1797354 4.268461 2.2123828 2.6015286 -3.8157349 -0.66891813 12.190295 8.471553 -5.683019 0.23866683 3.3577838 -3.8108575 -4.8516226 -13.225217 -6.492023 -10.080579 4.744233 5.401618 -4.783922 0.38722882 -1.2238047 5.324153 -2.5351853 2.3983374 0.766611 13.336375 -1.0097818 1.8145729 -7.355597 1.3367226 -5.4412565 0.7435808 8.560517	Jerantinine E is an indole alkaloid that is the 14-15-dihydro derivative of jerantinine A. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an indole alkaloid, an aromatic ether, a member of phenols, a methyl ester and an organic heteropentacyclic compound. It derives from a jerantinine A.
86583468	0.7815868 2.5948195 -0.4206035 -8.778296 -5.0993633 -4.2393594 -3.0538516 3.696736 -4.0549736 7.3759804 7.0890555 -4.958332 5.1345816 0.9843674 2.7264464 -6.5723863 3.663328 0.29431933 -10.2012415 -4.642834 -0.31692982 -5.7030697 -4.0047383 -9.457036 -3.8538914 -0.10009843 3.8624368 14.903155 -4.6341496 -6.73714 -2.3204985 -1.8051474 2.5238767 2.5269148 8.77742 4.787895 -1.2225872 5.152018 0.94840074 2.652315 3.6426382 -3.29142 0.479931 -5.826855 -6.2560005 4.1647763 -0.41030645 1.8274671 -1.6920196 3.9585865 7.0439014 -2.9243236 6.9410653 7.866306 4.5992346 -1.972185 -2.1089652 -1.9760822 -1.0311303 -5.7338696 4.3542433 -5.3101835 0.34211165 8.814446 -3.934013 3.7650895 2.9010026 -2.4339612 6.9873443 -1.1738552 4.9815426 4.236503 -9.927662 0.8785689 -4.1711884 -0.52090436 -6.052877 2.4220238 2.9655223 -3.7491443 -5.8180685 -1.5430582 -3.2610984 3.7492547 2.8627431 -0.5568139 -0.11283606 -1.2481029 5.5599627 -1.209661 -0.9150768 3.3625257 7.232445 2.1101158 -0.6544776 -0.101118416 4.7568073 -0.18260086 1.7865268 -1.3923957 3.5960498 -1.4813733 -6.626291 -4.6684327 -4.9121113 3.8461196 -1.5255516 -1.5438756 4.9785213 4.519118 -2.5704055 2.2680466 -9.517994 -1.9822073 -1.1880853 -3.996779 -3.997589 3.4492292 5.1579113 10.527946 8.222321 0.68622255 6.7384324 2.7375004 1.1860077 -12.844367 8.024372 8.244025 -1.5160726 7.026799 4.767456 -1.8614063 -9.068998 5.885941 7.962938 -0.69290304 -0.47767475 1.9796287 17.089903 7.573585 -5.9147377 0.5819836 -0.9099112 7.0789423 6.0925107 -20.698174 -3.1555626 3.6215243 -9.938689 1.6834176 -5.254655 -0.021107376 -12.4170475 4.7548456 3.9238093 -1.8638846 6.0623326 9.856897 13.882473 -5.150166 -13.457617 3.857118 -1.3514944 -8.694671 2.667773 -2.04349 2.8101223 9.536564 -7.3716764 2.7363102 2.8299694 9.066043 -0.75076807 3.6531057 -4.986722 -3.065667 10.107954 8.52824 -4.6737185 -6.048726 0.86577797 -0.3845418 -7.8456597 -0.016537726 6.402781 1.8496482 -5.1233573 1.4848092 0.31045678 2.470793 1.8362112 11.697921 4.2418175 -2.6645472 -0.083651096 1.969144 7.8560386 0.8033334 2.0656524 3.6569734 -1.9210663 1.0625377 4.166505 5.999034 -1.6104758 -3.088071 3.6989877 -2.664356 3.1642435 1.426064 -5.6230197 3.117788 0.783551 -8.236847 5.520584 -3.2207527 1.0796534 -2.0409865 7.365662 -1.1093658 0.44759673 9.048203 -7.5050297 4.4338517 -11.702435 5.569992 -2.5273843 3.4707325 -1.3096875 2.5417593 1.010217 2.4659886 -5.1313286 -5.14813 3.1284244 0.74832916 3.1875212 -5.5256896 -4.842598 -6.908048 -0.66702926 3.2926896 -1.0763831 -3.1052978 -1.1014152 2.553931 -0.25902718 1.1227647 -4.0938954 7.214409 4.3771987 -0.7559215 -0.11472406 1.3998355 1.5406251 -3.0188584 5.3517766 -5.4809847 -2.6335425 -3.3963711 -1.5497967 -10.676643 -3.0977106 0.20014215 0.36671802 6.5208397 3.9671752 2.9580548 4.817071 -3.5792863 -4.5355024 -1.630401 5.0263815 4.537587 0.878559 7.2138577 -0.09725489 0.49664077 2.7741792 -0.02657397 -9.955153 9.0674 -5.607787 -2.515812 5.7471437 -1.4771832 -1.1221291 -1.528736 8.844346 6.96664 9.318162 3.4099498 5.2056117 2.0177648 -0.73753047 -6.753816 2.0398803 3.7056627 4.5905275 2.6405327	(2E,6E,10E,14E)-omega-hydroxygeranylgeranate is a polyunsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (2E,6E,10E,14E)-omega-hydroxygeranylgeranic acid; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a methyl-branched fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (2E,6E,10E,14E)-omega-hydroxygeranylgeranic acid.
5283203	3.0437431 6.003337 1.3352458 -3.8069794 -1.1027569 -5.784972 -3.9615176 2.4936466 -5.996316 6.8324947 8.689617 -6.12724 2.696184 1.2716689 1.7939363 -4.281168 4.2436028 4.444089 -11.570775 2.4944558 -1.3205345 -3.3453054 -1.6693734 -8.87101 -4.662967 5.838425 1.4803716 10.691779 -3.549014 -6.1309977 0.035991788 -4.720845 -1.7455164 5.56619 12.030023 5.5517178 -1.6386817 9.706689 -0.58425087 4.2790117 -0.39489812 -6.136446 -0.8650451 -1.4324113 -7.963756 2.1176245 -0.40537047 2.3557377 -1.88088 5.940115 6.8846736 3.2522566 7.1361775 5.668687 4.063956 -5.2341485 -1.4715757 0.36444098 0.2629924 -3.6108308 0.5035591 -8.936043 -0.9287578 11.4010105 1.8701531 0.3124194 2.020055 0.16479404 4.613861 -8.395111 2.7028174 -1.3513092 -4.5983186 2.3376257 -0.19540673 1.7377506 -4.1102204 8.274654 2.362496 1.4981545 -4.36899 -0.49345297 2.1569436 8.607712 1.7629647 -0.6441201 0.37830746 0.55240166 8.539829 -7.993098 2.0101194 4.3780894 7.127458 -1.9057906 -2.0182388 -1.6044167 0.48876005 0.7271711 2.7647007 1.905271 3.5761726 1.0971706 -6.1629114 -0.62628603 -5.187011 5.8748655 0.12262435 0.019458406 3.7179105 6.8352585 -4.392727 2.5215964 -8.871398 -4.404372 0.3209974 0.43204504 -5.397644 5.9480853 6.8642807 9.203316 11.937979 1.8299197 0.49119362 -0.20775774 7.776332 -17.86851 9.166002 11.159005 -5.0972238 9.300486 9.171107 -6.0545497 -4.9233184 4.2124014 9.300694 -2.5821872 4.4575925 1.2731926 11.871714 5.1148887 -3.375991 0.029841691 2.5319996 5.3414555 9.983261 -12.942285 -4.2976913 10.282567 -8.774807 -0.40235364 0.5930765 -1.1791259 -10.437185 1.8325049 -2.4980488 2.5811715 3.1742618 8.267144 14.367639 -3.7393227 -12.545324 4.2261405 -2.8318746 -5.392541 7.670802 -0.18901439 6.223261 10.090571 -4.994208 4.928201 1.9421349 6.9452777 0.7335001 2.3900435 -1.5401874 1.549838 11.711564 4.1989617 -6.3316865 -4.3901796 -0.42977452 2.5516229 -5.2716618 0.5499445 6.9740133 2.4621537 -2.6027064 -2.400578 4.0142856 5.590846 2.1594646 9.419608 -0.06950196 -0.40061644 1.6310321 5.493758 4.7699833 4.1200614 5.3792453 2.6615407 -1.7103856 0.82289374 2.7265759 2.7811613 3.5840235 -5.1425633 0.6404303 -3.95082 0.9528646 -0.978902 -2.586936 1.5748389 4.7056007 -9.775409 3.0166843 -2.1739383 -0.36827135 -5.4754047 6.2154665 -4.5874624 -3.7094128 7.4642887 -5.653805 5.212706 -14.384791 2.7379138 -8.1924 -0.7580549 -4.152929 5.0176206 4.114261 0.8370018 -1.3191198 -3.843812 1.3853415 0.4962138 10.956166 -2.386538 -8.307379 -5.455206 -2.4839554 -2.175436 0.5461681 -1.8432049 1.163892 3.2520394 -0.5080661 -1.5470784 -4.538471 8.741849 8.5993805 1.1038837 -2.4920564 2.4177678 4.601867 -2.5532875 8.642373 -5.1141434 -8.880465 -4.9517245 2.3025105 -5.6215115 -2.7753534 -3.196991 2.2264895 0.9881953 5.9690256 -4.082516 8.078824 -2.634503 -5.176573 -1.6869786 1.4634645 1.7767847 0.72576845 12.197393 -1.35709 -0.6413114 6.4119887 -4.1444664 -6.1401362 4.3108625 -1.764893 0.29902273 6.712213 4.3454504 -0.37449643 -4.301212 8.384715 6.729023 5.0586805 0.04913746 6.815011 -0.7675495 4.1691294 -3.846857 3.331389 0.5435485 2.0672827 3.2279348	8,9-EET is an EET obtained by formal epoxidation of the 8,9-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of an 8,9-EET(1-).
16109787	3.4948235 13.286103 -2.3885758 -8.01592 -5.0336494 -18.010162 -12.963882 5.245801 0.06245327 9.586911 11.04044 -3.2484653 -0.15711421 8.43241 6.908057 -3.4415402 13.60593 0.31986445 -20.931839 7.891002 -4.6899195 -11.683247 -5.830776 -5.713101 -6.155917 -5.6375275 -0.6970737 17.85894 -1.1341153 -13.869891 -1.7641716 -4.4021387 -0.713151 6.4313793 9.12316 3.0398042 4.474979 10.042371 -1.1071987 -1.1578304 -9.156145 12.49076 10.2659855 -10.847291 -5.841394 -9.41021 6.0676293 -0.87843657 -3.1414077 10.197937 16.88172 -6.264265 8.942096 2.4473076 4.303051 0.18669601 -9.232702 -2.9699268 -9.951395 2.8036375 7.827156 -3.872801 -1.7963291 14.967106 -7.1825666 5.0237985 2.8396897 0.5219862 4.2508593 1.2805557 -6.5745273 8.43721 -12.80014 5.5949683 -0.073296145 -2.696641 -15.906004 13.991035 5.7791576 15.736756 -3.2889378 -5.0839024 1.4941067 7.4342566 -5.479985 -9.4437895 6.2322702 -6.5131083 18.547434 -3.0452158 0.7710192 -7.435768 -2.1714165 6.580291 -2.0460563 2.452587 3.620461 0.68307835 -10.208413 -7.8141494 -2.462629 -9.742043 -11.356537 -5.894538 8.408927 5.1032486 -2.5976055 -19.784798 -1.4766389 8.032964 -4.708389 -4.9834943 -3.8258305 -3.3431602 16.550814 -9.064316 5.708172 6.225887 4.8617067 10.4040985 1.7826283 -1.6711935 -6.7027397 -3.3165808 15.795639 -20.417627 15.152701 9.709438 0.30886814 8.83699 9.107937 4.454253 -18.301998 12.982215 15.874099 7.9007697 -3.6357315 -6.9165583 7.2987165 15.673978 -4.713946 -0.40046203 -3.6548166 3.1172628 18.007202 -15.589576 -6.1220403 7.9334974 -13.836035 2.1762154 11.769953 -4.9080114 -20.049892 4.6248875 2.8129423 0.12327482 10.190132 4.4486647 12.756735 -14.951288 -12.746973 -0.77996045 -7.2567873 -6.3394275 -1.0819666 -3.1347868 27.19205 12.282884 -19.810493 -5.017384 5.430125 6.8243 7.434783 6.275707 0.26923138 -8.068221 9.364547 10.432207 -10.869053 -2.948646 8.147804 1.4409106 -16.502054 -0.2950623 4.278255 1.2201933 -15.384892 5.3259144 -2.2780373 2.1329734 14.54447 1.5059272 0.23887871 -4.958199 -1.4465892 -4.7930927 14.986822 2.585589 -0.7565806 4.892536 -2.25434 -11.77438 4.0568585 13.654962 4.5263524 3.9880118 9.880645 0.59018713 11.432208 11.437564 -0.6058703 5.134514 -2.1614153 -7.238922 5.212374 5.2770586 -4.480852 0.54780453 4.640441 -1.5735238 5.7579846 -10.084761 -11.550283 -0.15379839 -11.293773 -2.5716884 2.11378 2.849602 5.8664966 1.9485266 8.205032 13.024629 3.158078 -2.077592 -4.0684166 4.217399 1.0175018 -0.3979519 -6.020816 -7.7382183 -3.17206 -0.426229 -8.110035 3.615533 -5.166603 -8.359132 2.604188 2.1877887 -9.996939 -1.8434156 5.3234353 8.939108 -0.30941892 -5.034758 -3.704623 6.54398 3.2733817 -8.255664 2.9470718 -3.9671319 -7.0340924 -1.5327253 -7.901879 -0.46105087 -9.187722 -6.307436 -6.546867 1.307698 4.6696544 2.0195637 2.7464879 -6.5182505 3.8445716 15.207225 18.019594 -4.7706237 0.12678704 3.1984236 -3.1076438 -0.25492334 -14.661325 -12.064382 -6.015118 11.536053 2.455399 -7.7461796 2.88782 -6.0108256 10.11593 1.086546 7.2481656 0.12210913 19.903873 -0.9485805 0.21305187 -16.430016 3.6345801 -2.9361963 3.839807 13.544108	1alpha-acetoxy-2alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran is a dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 1, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 2. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a dihydroagarofuran sesquiterpenoid, an acetate ester, a benzoate ester, an organic heterotricyclic compound, a bridged compound and a secondary alcohol.
71728348	1.8504128 3.763821 -2.6081994 -0.012497932 -3.2331526 0.529565 -3.3229315 -0.16711892 0.2762158 6.0634522 5.3011723 -4.9565086 -0.6839257 9.725183 2.2684124 0.16973683 8.590101 -2.3903558 -5.71022 2.5585837 -2.1773264 -6.9564347 -5.514359 1.0019265 -4.935379 1.634104 -0.6761755 8.552524 0.7581296 -4.5290675 0.99942887 0.63628477 -1.5466084 4.108239 6.0746284 -0.5338538 -0.4990535 1.8103423 -2.8999078 -1.0181266 -2.759885 2.319494 9.089588 -3.604163 -1.6976787 -3.2338781 0.52453434 -1.385456 -0.3182161 2.997669 4.205011 -4.6969595 2.5551534 0.70107013 1.9378425 5.068309 -1.0453955 3.70129 -0.731759 0.7835192 4.340918 -2.9272323 -3.1450865 8.054191 -1.4501692 -0.9903986 1.5760785 3.9980273 1.3835398 -3.3751407 -3.2830963 1.1433284 -4.695935 -1.9125073 3.3956401 -1.9912703 -0.7637528 7.187919 3.275544 3.5843308 -1.7963048 -0.23392871 0.72371507 5.0246034 0.45396498 -2.0891998 2.4473596 -4.5686307 7.6356287 -2.5490525 0.8500286 0.036941886 -1.0671475 1.560328 -1.8690331 4.3008265 0.5461807 2.632866 -3.1358225 -2.0371084 0.87778735 -8.032282 -4.1640396 0.85362244 4.176254 3.366451 -2.4239895 -6.193654 -1.7336236 4.346089 -4.410388 3.1587043 0.1468087 -2.06173 3.9667208 -4.18457 0.383044 -2.727887 3.373181 4.789394 0.5799288 2.6068575 -2.2428758 -1.8247678 5.5014434 -7.1344924 5.527995 -0.6824218 -0.6910627 4.768092 1.5074867 0.67888176 -6.612859 1.0651262 5.5697603 3.0081418 1.6679186 1.2683545 5.6090674 5.6495104 -3.2053223 0.072214305 -0.6275618 2.6440895 0.9923822 -3.839877 -4.703076 2.5921469 -4.108563 -0.6064337 -3.660532 -1.2739178 -6.5203004 2.868574 3.713284 -2.4489074 2.6614223 2.9808393 3.441841 -4.577148 -0.858928 2.7604513 -3.23974 -2.297769 -6.5239763 0.9011072 5.2923374 2.338242 -4.2472763 -2.3837247 0.104074836 2.851027 0.24995784 0.8603019 -1.5449678 -3.7304404 -1.1049426 4.053726 -0.66021276 1.9763784 -1.6058333 3.1821678 -4.6440134 -1.3260393 2.844467 -1.6931018 -6.353788 1.9079907 1.4733355 0.7226002 5.768362 2.9573622 1.8870802 -4.137441 2.1113257 -0.5531007 4.61639 -1.7118549 1.4959333 2.0770578 2.1477425 -0.25508595 2.924508 5.15134 1.0234787 2.3360121 3.368081 -1.5476394 2.641595 3.5452628 0.40932423 1.3886471 -1.9085317 -4.7940907 2.3993502 0.16090786 0.05178702 -1.5634525 0.766006 1.6776373 3.5934567 -4.1638994 -2.3925216 -0.6295805 -2.580185 -5.1692514 -0.43499652 -0.18505082 0.9297867 2.8063953 -0.4667349 1.9100425 3.4464078 -3.8582017 1.5419447 2.5054717 1.724754 -1.0226738 -1.2519675 -6.3378234 -3.0025706 0.4511959 -3.785362 1.216902 -4.888044 -2.6680248 0.7574834 2.8442912 -3.0835125 -3.6494343 1.0029114 1.2909423 -1.7997231 0.39182743 0.9168646 5.117166 3.1899903 -2.5926192 1.0835918 -0.6384095 -5.3526692 1.9411905 -4.9683642 -0.3291667 -4.7065825 -1.8617215 1.6013476 -0.9222934 2.3087132 -0.28223017 -0.9092454 -0.92232144 -1.7442473 5.776102 2.810327 -3.4658544 -0.4330004 3.5275593 0.06921625 -4.513644 -8.294936 -3.2595944 -1.6898446 1.5440784 -0.15275113 -3.6888747 -6.8419695 0.368177 5.0016794 2.431243 1.0633422 0.009626195 7.252035 3.6783 -2.3155365 -6.8878107 2.7634506 -1.421054 -1.4323922 4.721008	(+)-vulgraon B is a sesquiterpene that is tricyclo[5.4.0.0(2,8)]undec-9-ene substituted by methyl groups at positions 2, 6, 6, and 9 as well as a methylidene group at position 11. It has a role as a metabolite. It is a bridged compound, a polycyclic olefin and a sesquiterpene.
5288798	0.8529395 -0.53975517 2.8406858 -1.3536334 -3.0808082 -1.9629745 0.9128608 1.9806652 -0.26726508 4.6297145 0.9292762 -0.73066425 -0.016717121 0.13630912 -0.38971984 -1.502375 4.068609 -0.7040839 -2.9690177 0.8155204 -3.5080354 -2.829564 -0.9727475 -4.92453 -2.301183 1.1043894 1.9715145 4.906762 -1.8938653 -2.2781541 -1.7372351 -1.3749622 0.81592333 3.158153 2.4120827 1.5536548 1.1787106 3.494909 -1.1437168 4.0301757 -1.6270952 -1.6053855 1.3158169 -0.59867346 -2.3050604 1.2521945 1.6812904 0.119312435 -0.90616137 2.0248466 1.7757884 0.40729767 3.0888681 0.89458776 1.748377 2.1842484 1.1617613 -0.3949805 -0.45264393 -1.7989265 1.4746306 -3.334495 1.4349427 2.7693684 0.5260135 -0.9149513 1.4233037 -0.25946292 1.4424609 -0.8629186 0.40841895 1.5958463 -3.1967256 1.4925913 -1.2124431 -0.3321961 -1.0152708 1.3994519 0.45279816 -0.60820746 -0.98898953 -0.90620744 0.25293842 0.6529319 1.428947 -0.4502866 1.1890769 3.0604327 1.9559412 0.16422786 -0.7468946 0.854165 0.6988931 0.70166314 -0.8647164 0.8302103 0.9784963 1.030745 0.65242743 1.1593875 1.6423651 1.2807639 -0.5911237 -0.47357988 -2.288713 0.40171522 -0.9378653 2.3498092 1.9694808 3.2273417 -2.4204185 -0.37184966 -3.435664 -2.6315002 0.049490035 -0.23830533 -0.26173615 0.38882497 0.8135893 2.3786051 2.3538558 0.34565255 -1.7242031 -1.2766937 -1.264335 -2.7380462 2.414352 2.6689346 -0.8536842 3.5705073 2.3942318 -2.0078664 -2.825231 1.3935943 2.0589507 1.132626 0.8837474 1.163371 5.702324 0.41996604 -4.059643 0.26317418 1.1203578 3.4544976 4.0831604 -5.26605 -1.7518845 3.1034524 -2.1602402 2.0431716 0.9142231 -2.119339 -3.391763 1.5888957 -1.0333542 1.4876463 1.7951217 2.6202319 4.6508384 0.081726916 -3.50444 1.4394693 -2.0704412 -3.0524504 -0.8358598 -0.779418 4.1163054 3.3728056 -2.326899 1.0968615 1.9086462 3.2729695 0.79856837 1.0903385 0.38111433 -1.8415477 4.269042 3.988844 -1.9679266 -1.6256297 2.6875386 -1.6481583 -2.2341492 1.0074519 0.94911563 -0.39838734 -0.85818654 1.4589356 0.14291331 1.2061834 2.8755796 3.234733 0.51650506 0.69655 0.4521182 3.5245774 1.4480313 -0.06427148 0.30206335 0.3988629 -2.7131526 -1.2833611 2.343782 3.1773007 -1.2631038 -1.0888454 0.10314924 -0.28996265 0.99580747 0.99120617 0.99930716 0.60916114 -0.1640735 -1.1607425 0.99053174 0.4731496 -3.143135 -0.23193939 2.7856522 0.42090255 0.31831655 0.22532418 -1.7622774 2.3574607 -4.7580132 -2.2065563 -0.9021163 2.4413483 0.26452214 -0.36828822 1.2053488 1.3349708 -0.83918834 -0.42048365 -0.0475145 0.40780234 3.1871848 -0.74142736 -1.4544045 -0.9356196 1.081966 0.31073058 -0.28820807 -1.5361229 2.4593031 0.7937899 0.25872013 0.27100518 -2.1763601 -0.0019721985 3.2047126 2.9573908 0.76911044 1.908915 -1.0080276 -0.984704 1.817419 -2.7827072 -1.3461741 -0.17798984 0.44153595 -0.72884333 -0.070090264 -1.5834341 0.90160275 0.1596488 2.1976068 -0.81867445 2.7968621 -0.7805539 -1.0374808 0.4208545 2.757778 2.5253642 3.7098098 1.1174738 -1.4306743 -0.73287094 -1.4917381 -1.0253772 -3.4962914 -0.07984269 -3.3952525 -2.516755 2.7404935 -1.978489 -0.4171752 -1.647284 3.0308917 2.123073 4.672245 0.846471 3.7461174 -1.8469405 -0.51421607 -4.4325128 0.08115579 3.2474072 4.1133265 1.5743845	(R)-mevalonate is a mevalonate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-mevalonic acid. It is an enantiomer of a (S)-mevalonate.
76959746	-1.142591 4.1113973 -4.0817194 -3.2084188 -3.372481 -2.2854068 -4.32257 2.5299084 0.7398441 0.11519553 2.879691 -6.601517 1.9098426 7.887425 1.9470983 -2.2244656 2.9305155 0.59168255 -8.143151 2.3110297 -2.9833083 -4.8741436 -0.018321447 -3.392473 -2.3725157 -1.416514 -1.239079 5.4818287 -3.0964842 -6.7808394 0.7418103 -1.4094638 0.88534856 6.585848 3.3323293 5.417299 0.71028584 1.178021 -2.300912 0.6215002 -0.8495103 2.1517344 1.8396679 -7.486222 -3.3229058 -2.2818425 4.85638 0.42119786 -0.12863944 3.2174485 6.426846 -2.2450619 2.3169804 4.429463 -1.5436423 0.25513428 0.055344053 -3.2643921 -1.9466242 -0.37858108 0.19801591 -3.2250211 -0.9722821 4.644552 -5.1432004 0.30523854 2.7040133 5.560886 -1.9766768 1.7868251 -1.0505238 2.5343637 -4.7694907 -3.8665257 -1.4174784 -1.1854554 -3.7265646 5.2546825 6.922397 9.447683 2.735615 -1.1090558 1.3614844 4.7069488 -0.61937404 -1.0267617 1.0920813 -1.392626 6.2819552 -2.9035246 -3.7975993 -3.1997406 -1.3837467 0.5112111 0.77079916 4.9958024 2.2267294 2.350614 -5.3279324 0.19117227 -3.0218692 -6.828174 -3.9575205 -0.872518 3.8268845 -0.45713198 0.22545825 -4.1711392 -2.0946567 2.8881876 -1.3938407 -3.1457667 -4.2468677 -2.9460466 4.1120644 -1.1047161 3.383091 0.14825258 1.6369009 6.406783 2.25698 -1.3931143 -4.8498096 -0.71620524 5.7424593 -5.268248 7.858503 2.8959012 1.6902434 1.974981 5.3334317 -0.38485104 -7.560755 0.53064895 6.801796 2.7733457 -0.9569458 -0.5593103 5.8895955 7.742596 -3.1443245 -1.5108132 -5.150517 1.0490361 5.2037997 -6.9692187 -4.3370485 1.7212362 -4.809117 0.2414993 2.161201 -2.5880053 -12.983312 2.8950803 1.8417048 -4.11974 4.743008 2.2236805 1.1717995 -7.178278 0.2979782 -0.24694562 -4.546412 -1.2859292 1.3746294 -3.1314824 7.3171206 3.6714976 -3.5199716 -3.4827075 -0.30041692 1.3457307 3.6826596 -0.60903376 -0.052096277 -4.3216863 3.0172195 4.349366 -2.0990179 0.8354888 3.7026007 -1.83061 -3.524943 -1.0167844 3.595378 -1.3680345 -6.9698343 7.176167 0.043787923 1.6097399 7.0240865 2.2438898 -1.2497594 -3.9944727 -1.7082571 -4.120138 3.1587546 -1.4754362 0.09301476 -0.09145511 0.09983672 -3.5945308 0.9038145 5.550187 -3.0638437 2.9277916 4.060881 -4.030939 5.890127 3.1410902 0.976932 5.661848 1.2287945 1.6713289 5.6743855 0.84692407 -1.1980844 4.087428 0.71280813 -0.52559304 2.3604176 -8.726266 -6.7824745 -1.9438913 -7.486774 -1.3372688 4.3259773 -1.4212233 1.4982406 -2.530876 1.9893107 8.510331 0.29989848 -4.5122476 1.7236376 -0.080301665 1.2955693 0.8843746 2.7066326 -2.2453308 -0.36419597 -1.8101264 -3.6127343 1.8711771 -1.0236439 -4.8661375 3.4047635 2.644169 -3.9194164 -1.3606533 4.2183313 2.7007723 1.6727346 -1.8634923 -3.2089732 1.3893276 2.798134 -1.9394948 2.6871257 -4.6991644 -1.1968521 -1.8906139 -6.52333 3.6847994 -4.754817 0.014317378 1.2184759 0.54900366 0.90426874 1.5872854 3.1265547 -1.9083464 -0.10686469 8.580994 7.07657 -4.5373383 4.3010445 5.5636964 -1.3471147 -3.381906 -6.0986323 -3.6082115 -1.8584137 6.0186114 4.1577215 -2.7213862 -1.9343863 0.8975764 4.305945 -0.572609 3.8122585 0.7703941 7.391081 -3.6317248 -2.043405 -7.00013 1.3175166 0.2974688 0.5468898 4.7342143	6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid in which the chiral centre has R configuration. It is an enantiomer of a 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid.
86289690	1.296756 3.4328234 0.8294765 -4.697021 -1.28345 -8.760367 -1.7833763 2.516635 0.3812874 3.4931507 3.9192815 -5.8038573 -1.7218418 3.291586 0.9538145 -0.31142822 2.8383822 -0.37157875 -14.28695 4.7007847 -5.444454 -8.155796 -3.0785837 -8.554296 -5.7310514 4.003183 1.4261205 10.707181 -2.1629376 -4.8966613 1.5313988 -2.8563335 -0.19257356 6.533472 12.152437 3.852763 -3.2605145 8.8531685 -2.2376938 2.8483186 -4.453865 -2.3917074 -0.53506607 -1.5954839 -5.352115 -0.43348137 -0.5228185 1.8436673 0.053480335 8.71505 5.8788176 -0.5957677 5.375642 1.6936924 6.078643 -2.4801292 -0.5609031 4.2424583 -0.52413577 -2.2222767 0.04783938 -6.495717 1.0581242 10.053212 -0.91122425 -0.15479214 2.2195454 2.6556401 2.9687908 -6.1400886 0.8798928 2.5999198 -7.9553046 3.8517644 -1.2935394 -1.9757185 -7.9370494 8.188168 2.4805653 4.434883 -8.471109 -2.5281222 -0.9595017 5.7831454 3.174049 -3.7575748 1.3426933 0.7074828 9.342895 -4.528873 -0.3474555 1.4685137 3.5097275 0.565305 -1.7300119 -0.8773711 1.4047346 -0.3724951 1.5429159 0.9908163 5.6724086 0.04891649 -6.170129 -1.9086498 0.2530539 4.59784 -2.3882594 -0.4671063 0.80508137 6.0919027 -5.3049355 1.6162938 -3.7416108 -2.0378344 5.601067 -4.387423 -2.6183186 5.5581846 6.307609 7.1774 8.195342 2.060486 -4.039817 -1.431772 3.7102764 -14.74213 9.982957 8.624854 -7.178504 4.548321 4.9944234 -2.907866 -9.0254755 7.052407 10.056876 -0.1862086 3.5031695 0.93905395 11.667648 5.7806625 -5.006816 0.49299878 -0.04137372 3.7811477 10.567994 -10.45967 -6.198908 10.717225 -8.240188 0.6075252 2.6104372 0.8445515 -7.6990914 3.0160544 -1.2267118 2.6537037 7.7884293 7.69304 12.48003 -4.016835 -11.637253 1.8397926 -4.3397856 -4.076449 2.8269544 -0.7093486 11.169322 9.469727 -5.868381 2.0613942 3.4447265 8.901028 0.7995847 1.1814352 -2.4306324 -1.1037408 10.7375965 6.3803024 -6.9055862 -5.8832765 -0.82958066 0.03897035 -6.7832284 1.1108793 4.6330633 1.5594182 -2.0160139 -2.653599 2.5649142 4.29538 4.6293836 8.738821 0.7645526 -0.82262117 1.2591846 3.7211494 3.1923826 2.8476367 4.284211 2.6556509 -2.058361 1.5342948 4.084034 6.12849 2.5949311 -3.3421545 0.552314 -1.8870753 0.77904063 1.3657236 -0.36505336 -1.0662796 -1.4446675 -5.8434687 -0.36591426 1.845733 -1.6524882 -2.27191 4.2287307 -3.2292726 -2.1595328 3.1661932 -3.980482 5.3165455 -9.707762 -0.47016725 -7.130769 2.0379941 -1.5075088 4.861139 2.0722644 2.2345746 -1.6030408 -1.4127455 -0.45150006 -0.5671316 8.637307 -0.7161541 -6.9925995 -3.624943 -3.447663 -1.0782766 0.18110986 -0.56473124 3.992356 2.8686242 -0.05429423 -2.2015073 -3.767167 1.0994204 5.7177243 0.92809963 -2.7038312 3.3185756 2.5346146 0.53809464 5.1740856 -7.381202 -4.080458 0.2665711 -2.5288634 -3.5972774 -1.4423693 -1.6753615 2.281994 0.39065483 4.984602 -2.4310493 6.1410627 -1.9711086 -2.4402337 -2.533696 0.96339107 0.8542756 5.079158 8.844007 -1.5522932 -3.5294251 3.0915072 -1.1386224 -4.3481903 -0.19858402 0.2181882 0.42556688 4.609802 -1.2247263 -2.6308217 -2.9769921 6.9253955 4.0131063 3.8110442 -2.4454772 8.578648 -3.0054991 0.47618562 -9.535454 1.1361798 -1.1697587 3.4081554 4.0927663	Ascr#19 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,11R)-11-hydroxydodec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,11R)-11-hydroxydodec-2-enoic acid. It is a conjugate acid of an ascr#19(1-).
122391294	2.9692926 4.8764563 -1.6385152 -0.839888 -2.4443572 -5.477261 -7.8619347 -1.8106468 -0.35976917 4.0903144 7.1726236 -5.1077952 1.0629424 11.075829 5.6037846 1.7990886 7.084205 1.5879513 -5.9926467 5.266859 -3.1449857 -3.1534035 -2.9546723 -2.7139003 -0.9732621 0.10593116 -1.8671814 9.71293 -1.91164 -2.0852184 0.9659642 -1.3549962 1.9880749 4.1907105 2.6278145 0.270129 0.0029015169 3.4596171 -0.9864823 -3.3867176 -1.9277138 1.6152596 5.2756715 -5.544829 3.7941535 -5.0839157 4.5364017 -5.0124946 -0.42273378 3.0088694 6.1050224 -3.972959 3.9242651 1.948541 -1.2024584 4.03602 -3.002986 0.4960878 -2.5386062 -0.53448164 1.5708408 -2.4615955 -5.620599 5.5562057 0.64869887 -3.6341743 -0.07805378 1.1940597 -0.4672914 1.7395327 -0.045932814 0.3395888 -1.1057973 -0.23061715 2.128766 -3.8601546 -3.3177428 9.046561 6.958486 6.3725095 1.2293291 -2.8533392 -0.9044906 4.057817 1.1927917 -5.0848627 -0.3716169 -4.8831463 10.793272 -3.8325112 1.7560464 -3.1955283 -1.9663715 -0.16887371 0.41422886 4.6489577 -1.6136414 0.41288102 -4.506312 -1.1313452 -1.1324266 -8.074671 -6.9085717 -1.2942502 4.28932 3.281212 -1.8062475 -7.6901174 -0.98568565 3.6476402 -4.5743637 -1.5910015 0.33968103 0.788218 8.177799 -2.5930293 0.3090325 -1.2391111 3.433283 4.0348673 3.2141354 0.34346303 -3.886332 -0.75655615 8.898166 -8.259981 6.5208197 3.4672585 -2.5425553 4.7920427 2.0135589 1.0302876 -7.8361373 -0.53045464 8.388329 4.96432 1.8361764 0.9590758 1.7318449 6.281267 -4.3020625 -0.69072807 0.17148072 2.369218 3.0080888 -3.8265462 -3.6945384 0.25831193 -2.2725062 2.1663554 1.8037919 -2.4527888 -8.934372 1.0885153 -0.7610758 0.960299 3.5677986 0.4700374 0.8997998 -3.190317 -2.0597389 0.94364965 -4.219592 -2.4797966 1.744368 -3.0050185 6.4395423 3.0472507 -3.6626859 -3.1515682 -0.9957061 2.6395593 3.1212502 -1.3963555 1.7097986 -1.0654182 0.19476521 3.4979694 -3.882785 4.1716814 1.1436411 2.4238274 -7.1172953 -3.709779 4.6548615 -2.3898163 -5.9610133 3.9856021 -0.32002366 3.069493 4.611414 0.9893677 2.6079848 -1.5185329 -3.492686 0.54446816 6.208415 -2.267664 0.8544579 0.5512718 4.157749 -4.9765797 3.4632852 2.5655663 2.5004227 3.2785826 0.22563052 -1.6898124 1.9539578 4.0349646 -2.619411 4.1486506 0.04860598 -2.5382407 4.3520117 -0.46047702 -0.5813361 0.1324597 -1.1860124 -0.97220486 6.5063553 -7.932843 -2.6096673 -2.0004745 -3.1923795 -5.207047 3.828153 -2.8518472 2.3421204 -1.62275 3.3143623 6.0949893 5.036636 -3.0593648 0.13002357 2.5991206 -0.96183074 1.6283422 -1.2594507 -4.7192388 -0.7100508 -5.068785 -4.631894 1.1071253 -4.1633 -2.3681154 2.1207 2.5127192 -2.6784577 -1.5817856 1.4056127 4.8576 3.812027 0.46443173 -1.2947959 0.88265884 2.4575696 -4.1132584 2.0481324 -3.2994666 -3.0952768 -1.0853302 -5.45264 1.9857318 -7.8802567 -2.445273 -1.0068977 -1.7457446 1.9770437 3.0730295 2.2256246 -3.0883682 -2.710274 9.340519 7.5147705 -4.7322474 1.9870487 3.974496 -1.2496803 -4.0951705 -9.620695 -6.021341 -6.6266937 4.6444077 4.449956 -4.8758864 -0.6752595 0.3068264 5.329962 1.2146814 -0.28226143 1.458632 8.730557 -0.91103065 0.7300982 -4.2728596 2.4715168 -4.171987 1.1501244 4.762627	(4aS,10bR)-noroxomaritidine(1+) is an organic cation obtained by protonation of the tertiary amino group of (4aS,10bR)-noroxomaritidine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (4aS,10bR)-noroxomaritidine. It is an enantiomer of a (4aR,10bS)-noroxomaritidine(1+).
86289442	1.1565968 11.481815 -5.8282375 -5.162781 -6.463698 -19.037394 -5.078066 1.1701231 7.6178646 8.901169 10.052833 -10.373541 -7.4911184 22.750935 9.015435 -1.46071 15.668105 -2.1185458 -34.68858 14.260416 -7.831072 -21.199924 -9.235698 -3.9588342 -6.970545 0.44686383 -3.6850655 19.61484 0.70578104 -12.7071085 3.5302722 -4.6711807 0.6826271 15.556379 20.67984 1.3998677 -8.304134 16.562849 -4.6042237 -6.7263827 -11.691543 6.425361 3.009099 -13.001183 0.79217046 -6.3836675 5.6246924 -2.1077824 2.2681975 20.993027 14.766943 -11.569681 14.953595 5.075955 10.2272625 6.1116176 -12.552683 1.6733654 -12.41807 -2.00207 2.0303836 -4.2357183 -7.3078423 17.740509 -6.6819386 -3.324826 7.2561326 12.401532 -0.50224096 0.37904912 -0.7643603 2.4847507 -15.850623 3.9063854 0.17338769 -11.2964735 -22.283134 21.900415 13.786009 18.40965 -11.987458 -7.8824635 -1.1729087 8.973781 4.0180717 -8.8069105 7.3117156 -8.029837 19.853575 -9.629618 -1.8091145 0.91369194 -3.0652354 0.4238569 -6.951392 5.759484 5.776176 2.3318348 1.9441038 -6.693719 9.17343 -16.494978 -21.053303 -2.414086 17.15015 6.8719707 -2.3880064 -13.202835 -5.369853 8.8713665 -13.607517 -0.7566624 -0.15852435 -2.7142847 23.305305 -9.137133 1.5993947 0.50230724 12.753939 10.626982 12.280383 3.2233098 -15.930314 -3.01907 18.454588 -29.480616 24.164814 7.712719 -12.745678 10.894822 8.273741 0.24665861 -26.694315 16.794407 29.888693 12.915067 8.930987 -1.8182918 13.467239 24.202438 -10.434933 -4.0509453 -8.074477 3.9323027 21.178753 -6.787594 -10.309016 15.864418 -18.88137 2.8398342 12.685181 0.32092124 -29.352942 5.1576443 -4.5355725 2.0986757 23.067238 9.3783865 9.404284 -13.691297 -17.860538 2.5082216 -13.329744 -1.014253 7.870434 -7.2286053 32.91665 16.267698 -20.130157 -7.7079725 7.090679 15.426221 9.391826 -2.3946242 -3.9916515 -5.03836 12.4933815 11.014341 -2.894905 5.3232884 -6.5107985 2.9344866 -16.055014 -5.391109 1.0621252 -10.595266 -12.2255535 5.2679954 5.169981 -0.06307586 4.8362284 8.484101 1.9389035 5.9596634 -4.4275165 -0.7173135 9.287361 -4.2783766 0.6457723 8.445239 2.8570108 -11.988115 6.7374473 17.510647 8.871682 2.867934 -0.71336955 -2.87521 4.4406576 8.5670395 -0.38009578 6.650987 -4.0434284 -7.9726076 0.45442042 7.1080246 3.3391752 5.4715414 -0.66917133 -4.7265086 0.71499735 -12.764054 -1.7772644 7.2683363 -12.377082 -12.312363 -3.4342606 -4.752218 7.084192 -3.3075984 10.659205 10.737027 9.247664 -3.2572715 -4.9370623 2.7386055 6.595808 -4.5791965 -10.408264 -12.657944 -4.445598 -8.9506 -8.878866 0.5106482 1.7783785 -6.1996045 6.408024 -2.6462636 -4.7847986 -9.806025 7.899847 7.6679263 -1.6843174 7.1082497 5.5513067 6.4970956 7.545922 -17.93084 1.0131402 -1.8346373 -7.9046564 -8.279145 -10.862984 -2.887676 -5.381576 -2.410421 4.9825025 2.236749 10.551483 3.5817797 6.253937 -8.393132 2.6122363 12.027615 21.964876 1.7157341 4.983731 0.4469912 5.2194324 -2.1997938 -17.40443 -15.303638 -6.6305037 13.8244 10.368659 -15.867233 -4.593744 -5.6617723 19.289076 4.919074 -1.2447214 -6.5766354 27.39536 -5.1926417 3.210214 -21.481169 5.5562983 -3.671599 6.0207176 14.617702	Aclacinomycin Y zwitterion is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin Y. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent. It is a conjugate base of an aclacinomycin Y(1+). It is a tautomer of an aclacinomycin Y.
86289459	3.9358096 6.5799155 1.2209446 -5.4339104 -1.647395 -6.686247 -3.8890836 3.0030763 -7.211374 6.2412605 8.942621 -6.6919403 4.0814905 2.773707 1.9060948 -4.251699 4.049288 4.9047575 -11.54515 3.333507 -3.3072445 -3.5774415 -0.9303614 -9.595506 -4.8606143 5.640106 3.663971 12.0314045 -5.8272796 -5.963299 -1.6821027 -4.111338 -2.3970861 5.617896 10.387672 7.060108 -1.2315786 7.850001 -0.35854405 5.455327 0.44700184 -6.1492896 -0.39462164 -1.0875227 -8.054149 2.307968 -0.91840315 1.3757918 -2.1049647 2.6673884 5.991683 4.6521096 5.03376 5.3173313 1.7984818 -4.423644 -1.621598 0.70692146 1.7608173 -4.7298465 0.37200302 -8.227336 -0.92708886 9.90674 2.6802642 -0.4309673 1.7385011 0.09901442 5.1586843 -7.387718 4.812115 -0.24622114 -5.7479267 2.5275438 -1.134427 1.4585044 -5.1779833 7.219794 2.5248332 3.191927 -4.257123 -0.7403851 1.3257813 9.0531025 1.6033409 -1.5376148 -1.9318423 0.39622557 9.22016 -5.524716 2.916429 3.4743252 6.847871 -1.4216127 -1.2494584 0.50846744 -0.23352832 -0.11039288 1.4906595 2.868085 3.8533943 1.1546671 -5.6305103 -2.2114708 -5.7088575 5.567949 -1.87121 0.7589603 4.0336576 7.0528417 -5.5535393 0.8803259 -10.136436 -4.2366037 -1.254764 1.1694391 -5.2531013 5.403081 4.8993163 9.02507 11.261059 1.0557197 1.0716726 1.0357871 6.501785 -15.897349 7.7166123 10.53355 -3.9130304 7.323332 8.907395 -5.457159 -3.8445153 2.132913 6.886814 -5.019235 1.9699025 1.7309515 11.910178 2.8703322 -4.1031265 1.0553753 3.1993072 5.225865 8.641872 -13.52785 -4.5272446 7.4449315 -6.6097436 -0.68570256 -0.7065933 -1.7789291 -8.711788 2.837022 -1.007196 1.5139639 0.8699235 8.990555 13.135263 -1.650517 -10.437225 5.8516707 -1.0888907 -5.492609 6.7496443 0.24445021 4.2010303 9.01372 -3.5814173 5.0294843 0.9919599 8.723563 -1.4512198 2.8180408 -2.5834398 2.3118443 12.92996 4.1123934 -6.966694 -6.3580556 2.3419616 1.3870766 -6.9461546 -0.32453525 6.344817 4.1674867 -5.1149364 -1.5367253 3.975312 6.4583583 3.5785606 11.097044 1.2863648 -3.5119264 2.3088028 5.487941 6.3009014 3.7304268 6.0651317 1.2979691 -1.3653111 1.6128902 2.431093 0.61545295 3.2613173 -4.4894853 0.94873834 -4.1714373 3.378417 -1.8882848 -2.2378767 2.380564 5.157806 -8.654892 3.813958 -3.3035305 -1.5857536 -5.2100487 6.8459425 -3.318014 -2.603703 7.898408 -4.372076 4.7953925 -13.838656 3.0380557 -6.8309703 1.2367482 -4.0629463 5.802087 4.1650476 1.9977138 -0.8989006 -4.412437 2.5394166 -1.4063776 7.927247 -3.3915062 -6.8564672 -6.522888 -2.7624786 -1.6997383 1.3051283 -3.2769203 0.70167863 4.21272 -1.5979239 -1.5235474 -4.212594 7.8064413 7.404802 1.3907392 -1.2222229 2.1638534 2.749144 -4.3387327 8.537969 -2.3374887 -7.50881 -4.0340915 3.8073597 -6.1084104 -2.662884 -3.212471 2.8681211 2.6299977 7.1868525 -3.4941022 7.095148 -3.180598 -5.0864406 -2.0281086 1.1075321 2.6232052 0.021107115 10.667997 -1.4681823 0.9837148 5.2664976 -4.8589 -7.057087 4.7806478 -3.3885758 0.46789223 7.3572917 5.0077 0.48581204 -2.2189176 7.710406 5.8675547 6.075802 1.6726841 4.6709924 -1.4599671 1.8824164 -2.1758072 1.9736022 1.8891445 4.0126543 2.8066854	10(R)-HPO(6,8,12)TrE is a hydroperoxy fatty acid that is (6Z,8E,12Z)-octadecatrienoic acid in which the hydroperoxy group is located at the 10(R)-position. It derives from a gamma-linolenic acid. It is a conjugate acid of a 10(R)-HPO(6,8,12)TrE(1-).
15684	-1.8835281 2.6198804 -0.9959776 -1.9248862 1.2276391 -2.410809 -5.317156 0.34987998 -1.132895 -0.65586483 2.9822216 -2.6730862 -0.2858066 3.4254425 1.0818903 0.43386096 1.2968109 0.13923776 -7.101666 2.798222 -3.233936 -2.4613814 0.4797105 -3.5511756 0.28206658 0.46333483 -1.0586927 3.8445592 -0.057843037 -1.6770185 -1.0101511 -2.1276433 3.9240503 2.8048556 0.118550345 3.7826939 1.3787416 1.2216593 0.23001829 -0.69309604 -2.5637999 -1.5514617 1.6267169 -3.4860308 -1.2824547 -1.6096158 3.8394508 -2.9726045 -0.78411347 2.7560284 2.3665917 0.36296278 3.9502487 1.3089526 0.5776607 1.6644931 -2.777534 -1.7333498 -3.381519 -0.38699383 -0.8817491 0.55478704 0.68088067 1.9803184 -0.52752024 1.0535672 0.24703826 1.8053625 -1.6879174 1.7017653 0.9055381 3.2430704 0.8499048 -0.9644697 -0.9532213 -0.41034254 0.02867074 3.2751765 4.3261924 3.2948554 1.5787965 -1.8143755 0.253362 -1.7160916 -0.4458565 -0.34418035 0.70587575 0.65321755 4.9593816 -0.38124758 -0.254461 -2.7358415 0.49759495 0.95763505 0.65934914 1.5573683 -1.8025283 2.2279778 -4.3076663 0.45995852 1.0064774 -1.1799908 -4.1133914 -1.6234077 1.3526659 0.5995505 0.34928912 -0.2964203 1.1376239 0.814039 -0.87420285 -3.2642326 -1.18403 -2.9632418 2.3505661 -2.24865 1.9989526 1.3736296 -1.0134225 2.4151058 1.2440431 -2.5194263 -2.9774866 -0.7644727 1.955579 -1.7212746 1.684513 1.4132019 0.30973125 1.0335294 2.1912522 -0.63274074 -4.620653 2.7523015 4.4654174 2.784333 -0.089483626 -1.4081599 2.8825343 2.3377697 -0.7110729 0.35590157 0.36972857 0.20127696 3.747767 -5.735205 -2.1544483 2.327417 -4.264273 0.46865946 3.7975726 -1.860627 -4.5241275 0.32734025 0.45692652 0.3181069 4.486072 -0.100626625 -0.89810044 -2.747197 -0.32118824 -0.82101256 -3.006357 -1.6754441 2.0325742 -2.2188025 6.733358 1.9894286 -1.9095175 -0.4836279 -0.97163326 0.10521589 4.157391 -2.2731555 1.8058453 -2.717878 2.207809 -1.515133 -2.5360181 -0.109728806 2.6633291 0.5609882 -2.6759944 -1.4826311 3.1042643 0.23448245 -3.2792916 1.678987 -1.0363234 -0.43134916 4.940036 0.65868187 -0.8564535 -0.46689507 -2.7361913 -0.9519957 1.087213 -2.2554426 -1.2027154 -1.3533071 2.0182664 -5.1055927 2.4070334 1.0371505 0.64045197 0.37741634 -1.2430415 -0.954257 2.849324 0.5522245 -2.4305513 4.494301 2.0599115 0.058001835 2.3993933 -0.05903899 -2.1845932 0.70105857 -0.82932365 -1.0887514 2.4451187 -4.6036797 -3.1200793 -0.15277284 -1.9256831 -0.25091797 2.4867442 -4.0846143 1.8707008 -2.3897874 2.232159 3.8412392 1.8090386 -0.38422137 -1.2624098 0.07390553 0.49466735 0.69530356 -0.8952182 2.1579134 -0.33971328 -3.8014731 -0.65233755 1.998317 -0.90362054 -0.7948049 2.9348018 0.8599892 -2.5512733 0.49428055 0.6407961 2.415086 1.744282 -1.5448408 -2.4743185 -2.334234 2.3369255 -1.0463475 0.4132828 -3.2565148 -0.85587674 -0.6275257 -1.7761722 2.6553211 -3.5294735 -1.717249 -0.51755613 0.49082053 0.37456325 1.7315986 1.3291341 -1.6830195 0.17833146 4.042866 5.8645115 -2.5266144 1.2796842 3.2958493 -1.1717833 0.049775064 -4.4995008 -3.510118 -2.2873297 2.834099 1.0411566 -0.07767652 1.9843359 -0.7532261 1.9749274 -0.7182007 0.5112351 2.4288173 2.0324433 -2.4876535 2.9963481 -0.25061345 1.3393419 2.2908423 0.3619122 1.7709976	2,4-dichlorobenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 2 and 4 are replaced by chlorines. It has a role as an antiseptic drug. It is a member of benzyl alcohols and a dichlorobenzene.
126456470	5.29899 10.942156 2.8101292 -7.1793256 -4.115505 -7.1928964 -7.812939 1.7371215 -11.517161 9.664172 14.689551 -6.2290063 5.114931 3.6590753 2.8140388 -4.869685 7.120903 6.3150063 -14.295182 4.528819 -2.0144122 -3.4008904 -1.3986193 -10.068884 -7.426499 6.1278434 5.3698926 14.118644 -5.5930185 -7.4368525 -1.2557664 -6.72966 -5.0875773 4.6921635 17.175121 8.537045 1.0317807 8.401901 -0.6984838 6.0625587 2.846001 -9.95596 -1.3400488 -0.07554917 -8.740666 5.5424337 0.08524567 1.7821617 -4.3191566 3.2233832 9.39756 6.915307 8.192084 6.4267354 1.6832075 -5.5325665 -2.4568727 1.9139268 1.1998435 -5.746467 1.2359996 -9.274709 -1.6785074 11.2239 2.3914576 0.7777206 3.7911286 -0.5324576 5.637382 -13.094201 7.3591976 -0.9817528 -5.753667 0.19259869 -2.6532066 4.1256285 -5.2669578 9.864239 4.8869624 3.527214 -4.262518 0.5384966 3.1978793 11.465249 2.2396913 -1.5234467 -3.538313 -0.5068117 10.840761 -8.162599 2.483114 2.4269083 9.145754 -3.4641328 -3.475911 0.44522446 -1.7202327 1.1365241 -0.7356669 3.3637156 5.2991886 0.20536156 -7.1844373 -3.071694 -7.5582438 6.3029513 -2.3082108 2.2377381 6.118714 6.440403 -6.2116075 -0.49307644 -13.199917 -6.4861712 -0.85224956 1.8446136 -10.036442 8.569559 6.7574344 11.211049 16.041813 -0.5427127 5.3258867 2.2579033 10.264202 -20.40601 10.543585 14.942909 -7.655066 10.943518 10.69248 -7.848315 -4.972703 1.8127952 9.502472 -6.188638 3.1362774 -1.4466122 13.7142515 5.002508 -2.46492 0.6765432 4.832292 6.4478674 9.654076 -16.671003 -4.0216246 10.215585 -8.08607 -1.8411853 -1.7591492 -3.0338612 -12.002045 2.6324248 -0.67739904 0.59592247 -0.99951386 9.441029 15.426145 -3.2029846 -12.657778 8.576736 0.77484363 -5.80442 10.720012 0.54872644 2.4097552 10.950794 -2.9654505 6.3762956 -1.5773089 8.758245 -0.6602205 3.5054116 -1.1659087 3.701364 12.804222 3.4374423 -5.578442 -5.154614 1.5160347 2.6639378 -7.380116 -0.5916332 7.128392 2.3290558 -4.869225 -2.433005 4.437997 7.2663507 3.5584035 12.653542 1.8541108 -2.6524956 3.7604203 8.631484 8.582901 3.5480268 6.7173743 2.5167716 1.539341 2.786074 2.637895 -0.50465953 4.8688297 -5.1395626 0.9456454 -7.1328464 5.2062902 -3.5337465 -2.6171627 3.956252 7.917119 -9.969036 5.1921306 -5.650336 2.1588335 -8.670618 6.461168 -4.876926 -3.579484 10.803395 -6.0999784 4.6606684 -16.808025 5.1946616 -9.194196 -1.097135 -4.2021766 5.860138 5.86042 2.0927222 0.68212384 -4.972518 4.3240595 -2.3554575 9.485445 -5.0466413 -9.048031 -9.414921 -3.3116503 -2.091263 1.1813895 -5.005885 1.228534 6.7044263 -4.9120436 1.2019969 -4.9793797 13.624969 10.876583 2.8946307 -0.22472733 3.333594 4.781331 -7.5138345 12.164364 -2.400361 -10.539064 -6.391962 6.368041 -6.3519754 -4.2278795 -4.4118333 1.9249159 4.2781763 10.95035 -3.145811 9.898246 -3.132923 -5.740056 -0.9682866 0.037922084 2.8888288 -0.43812478 15.0588255 1.0510929 3.051303 7.4188643 -5.655474 -8.990154 8.623172 -5.1449423 2.6139848 9.115872 7.9071083 0.74162835 -4.754544 8.762216 9.135536 5.5251594 2.3978534 5.267407 -1.900854 3.5740721 -0.23495817 1.1989192 2.6135952 2.4675848 1.2581837	(4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a dihydroxydocosahexaenoate and an omega-hydroxy fatty acid anion. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate.
44597554	0.46993226 6.027705 -4.0987835 -0.7246233 -1.4299426 -9.144734 -7.773711 1.7436999 1.7050985 6.5822964 3.7062583 -5.057229 -0.48528683 13.229939 7.541569 1.4278516 7.261823 0.30187058 -13.095399 5.9181376 -5.2378373 -12.132675 -3.8857856 -3.077863 -1.0778248 1.6625029 0.1452812 9.243849 -0.038380563 -5.270987 0.4657551 -2.671063 2.7623422 6.536085 6.042966 1.7349756 0.5186864 4.0514655 -2.8119202 -2.7831516 -4.4053054 3.034914 7.6548214 -5.050933 1.2459338 -4.5105944 5.3421664 -2.5304413 -0.4135007 8.739316 8.298155 -2.3328266 8.334557 0.47256815 1.3110476 3.743321 -4.655458 -0.582769 -1.9977089 -0.41339976 3.546663 -3.9601457 -3.2209747 3.9723032 -1.9921412 -2.432974 2.2855406 5.6324754 -1.717044 -0.28321886 1.120029 1.9957198 -3.8943527 0.47322667 1.2474326 -6.0190163 -4.9885416 9.972493 6.469692 6.233252 -0.82210135 -4.4399776 2.4830594 2.4107504 2.7454398 -4.9207687 3.1321921 -4.7556515 10.3226795 -5.0385094 0.2057308 -2.624995 -0.7159974 0.43678874 -0.3313311 2.5318823 1.0489069 1.9055986 -5.7188077 -3.389556 -0.08714029 -7.8684716 -8.811038 -1.3340253 8.846267 0.9480354 -1.9276574 -4.5250998 -0.4483031 0.29130018 -6.8276896 -2.4763157 -0.42588648 -0.3238685 9.185149 -4.73256 1.5022457 -1.1947027 5.0127215 6.088447 5.2667184 -1.0161922 -6.351976 -3.2461941 8.422986 -10.093154 8.297515 4.836713 -5.8011074 5.9472756 4.263932 3.4201827 -9.849866 1.0251563 13.320468 6.38143 2.0060766 -0.7308126 4.041353 9.956374 -2.3529189 -1.0687025 -1.0872233 4.2219105 8.97206 -4.484088 -3.5276387 2.8144152 -7.801695 1.2029268 7.3999915 -4.298247 -13.738508 2.997367 -3.2728262 0.14326526 9.761928 2.1646934 2.318766 -7.0856066 -4.601378 1.2121356 -4.133322 -2.9814992 4.4033203 -2.7032924 11.564605 4.30358 -7.122511 -5.6220512 0.38292474 5.069564 6.051136 -0.9077133 1.4650828 -2.2514136 1.7502774 3.0202284 -1.3881028 5.9261956 0.5578192 1.186156 -9.664675 -4.2786465 3.4825509 -4.4168806 -5.806162 2.8842835 0.24874887 1.1841198 5.2127285 2.1742573 1.7656183 1.7611953 -4.1017303 0.6849067 5.953872 -1.0836633 -0.53688675 1.5769036 2.051309 -10.020815 3.1957202 6.09133 -0.094474226 2.3958106 -0.2767448 -3.9373631 3.735953 3.399591 1.3821268 6.0137024 -0.207865 -3.5582364 1.4545192 1.4814689 -1.1851463 1.5632272 -1.2682047 -6.1873403 3.5509374 -8.763087 -3.4519134 0.55275834 -3.1713393 -5.957359 0.48915762 -1.9063513 2.8083668 -3.2886574 3.8591583 6.0374885 6.9152555 -2.9949489 -2.7152143 0.40887925 2.0015519 0.2082324 -0.45215538 -7.760112 -3.623271 -5.367402 -6.5826845 1.0739497 0.1867638 -1.7380655 1.682058 0.39580172 -3.2856688 -4.615652 4.626006 7.163258 -0.7277431 4.8895555 0.47777635 2.3449624 5.9862294 -6.3880363 -0.6500842 -2.4940104 -4.7186913 -2.7734199 -6.97941 1.1867508 -8.3848095 -2.3052146 2.8842342 -2.2237628 2.26585 4.517461 3.104668 -1.3388019 -2.809859 7.0867944 7.7509756 -1.7815728 3.3043694 2.8504555 2.2961378 -0.816741 -8.630418 -5.448348 -1.3993055 7.1053057 6.6806 -7.354111 -3.243137 -0.48617247 7.4627624 3.4905784 -2.1887057 -1.1932881 11.156982 -0.5442661 0.07441576 -8.992307 6.1532245 -5.1684093 0.11860073 6.063696	15-O-desmethyl-(5Z)-7-oxozeaenol is a macrolide that is a 14-memebered macrocycle fused to a 1,3-dihydroxybenzene. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has a role as a NF-kappaB inhibitor and a fungal metabolite. It is a macrolide, a member of resorcinols, a secondary alcohol and a secondary alpha-hydroxy ketone.
13991616	-0.9898673 6.400682 1.96028 -2.6035814 -4.522481 -10.018893 -0.81817514 -0.59829193 2.6509082 2.0987737 2.0609953 -3.3097079 -4.3503737 2.4378612 0.6295637 1.5828813 3.3180027 -2.3867896 -12.083664 5.957527 -3.6175404 -10.269189 -5.510295 -2.8749278 -3.1515796 2.483426 2.5650418 3.8583086 0.07369194 -4.7476697 1.8711798 -4.410452 -0.21310595 5.48321 7.5789027 2.8596883 -2.8784807 5.058961 -1.8840535 1.4513983 -6.411517 2.7243733 2.2779899 -0.7863621 -2.5262003 1.0636631 -0.43274912 4.2611876 -3.9858575 8.171298 4.682629 -0.8808271 3.3245432 1.2130427 3.9675634 3.264394 0.26304802 7.573308 -1.1653354 -1.6870201 3.8925495 -5.252254 2.371665 7.5640655 -3.958999 -1.7358181 4.748362 2.3798687 -1.1571498 -2.5341938 0.3348612 3.5138896 -5.1589646 0.4571676 0.75530785 -1.2833784 -4.085319 5.2822804 1.1721932 2.684284 -4.701251 -4.3780293 -0.9323552 3.1476238 3.6236699 -4.0914803 4.1713376 1.5219674 6.0010657 -0.30993477 1.1314902 -2.5496414 -1.0346577 2.0179334 -0.18415678 4.2460856 2.4397905 1.1386251 -3.4986277 -2.0251753 5.10587 -1.7590606 -6.96347 -3.3933914 5.116335 -0.07017723 -3.7479055 3.9566221 -0.6178639 2.9162343 -2.9475935 -0.42941928 0.87915796 -1.5006206 8.26525 -4.5492544 -3.3127913 3.3301475 4.506645 3.867665 1.2776024 2.4805768 -6.349472 -0.9885182 2.9833245 -5.74214 4.9287605 7.3923273 -5.739609 3.7947931 -0.1139453 4.572642 -8.832216 5.516644 11.6128 -0.5361873 1.1677239 -0.34690088 11.520497 4.831368 -3.0067513 -0.90834904 0.49911273 3.2293637 8.280223 -7.276265 -4.7231717 6.3972344 -3.458416 0.72193635 0.77488834 3.0024674 -7.265572 2.3655357 2.5676901 2.5993173 9.31792 5.2282405 7.3115873 -3.3828452 -7.275778 -1.1549333 -3.6886063 -1.2611029 0.2614307 -1.4828627 13.175703 1.8274996 -4.94299 0.45073742 2.1513662 5.092569 4.5166073 -2.4776525 -3.0986612 1.9327354 9.539116 8.660013 -2.9775095 -1.6851546 -4.369908 -2.3544307 -7.7839046 3.529268 1.9918398 0.23041888 0.74310005 -0.953416 2.954299 0.58455396 4.9212923 4.4063187 2.2611594 -0.22854169 1.9169486 4.378556 5.4918203 1.901594 1.6943204 -0.1574014 0.7418674 2.419714 3.524579 5.540672 3.4258652 -0.69578695 1.3273787 -1.0443064 2.011788 3.656088 4.909166 -0.4214286 -2.9464545 -0.94708073 0.980458 2.8731387 -2.4904735 -0.7013547 4.0583067 -1.5004221 0.08972499 -0.10603267 -0.9326888 6.0810485 -5.930247 -3.141028 -3.6477633 4.5561967 -0.9761953 3.5476968 1.4781754 1.4732525 -0.042154387 1.0565609 1.3001473 -2.1154668 3.1700053 1.3887345 -7.034684 -6.1036134 -0.8036986 -0.48665202 -2.2475183 0.02330032 5.241834 -1.0259411 -2.3297453 -1.2900356 -2.7430096 -0.5390415 5.226931 1.3708566 -2.8443213 4.8151255 2.3536727 1.3990664 1.9055624 -3.9613347 -1.8783156 2.377439 -3.249442 -3.6289399 1.09724 0.8250151 0.33878565 -1.233938 4.7448907 0.09699191 5.186881 -3.1414704 1.8726026 1.0981839 -3.7914262 1.0537994 7.208879 7.4841146 -1.7418703 -2.827134 0.4241653 1.8762306 -1.3065144 0.58948946 1.7156466 0.8343573 5.2188535 -3.896645 -4.68243 0.27540633 6.313582 2.0706215 4.294666 -6.3690395 10.784337 -3.7445018 -1.7981974 -9.960467 -1.2801894 -2.5849447 5.441824 3.9107432	Deaminoneuraminic acid is a ketoaldonic acid obtained formally by deamination of neuraminic acid. Although not containing nitrogen it is regarded as being a member of the sialic acid family.
135612794	0.16993639 2.4144363 -2.0969472 -1.2681754 -1.315523 -0.6740178 -2.5293963 3.0384312 0.7385102 2.718373 4.2611337 -3.222315 1.2619764 6.837018 0.81912476 -2.7198071 4.1890635 -0.031412978 -8.644506 1.4738972 -3.097794 -2.4851706 -1.1081016 -3.1336627 -4.6057806 -1.7911569 0.68627465 4.716309 -1.7107321 -2.0429132 1.2652994 1.3358004 2.5166945 7.7760034 4.289495 4.694514 1.9078823 0.48016798 0.76505125 -1.6590722 1.9266893 1.1857295 -2.3558095 -3.3561146 -2.337614 -0.8961716 4.193483 -0.7531609 1.295547 3.0072966 2.9134638 0.09137582 2.463988 2.245951 1.2417897 1.5727144 1.1494137 -2.3828576 -2.3649588 -2.3635519 1.7419444 -0.5767609 2.7853527 3.0766284 -2.0971165 -1.815756 1.5792841 3.5601375 -0.82320344 1.8899639 0.1942586 1.3670313 -6.4587603 0.028416842 -0.89605 1.9338167 -3.538579 2.534972 4.06738 3.1324778 -1.6383483 -1.5415127 2.351478 3.786712 -1.1793693 -0.27764994 1.443016 0.92990535 3.2253723 -3.0832148 -3.3734713 -2.7912405 1.3494459 1.9259586 -0.21805182 3.067161 1.5127783 1.4568335 1.0869136 2.2751386 -0.19278024 -0.97187907 -1.5412676 0.17184146 1.5141481 -1.137574 -0.31363437 1.9526705 0.777155 4.0302567 -5.1472464 -3.7198124 -4.867967 -4.5631585 2.981879 -1.2566028 1.8959844 1.3508133 1.8177218 4.418339 2.1513028 -1.77573 -4.101913 -1.6714168 3.1759439 -2.2173727 7.979891 1.438928 -0.9719258 6.1776505 3.4060822 -0.9124046 -5.7629232 2.0582154 5.079515 -0.6890147 -0.27025634 1.698159 4.96622 4.644212 -2.5784178 -5.098854 -0.16922392 4.771576 4.2679796 -3.1320481 -3.4758363 4.6983857 -6.5885115 0.2929684 2.6274297 -0.5662753 -9.059784 2.2191508 -1.3637985 -1.3806188 2.3906107 1.5281141 1.9768248 -5.0777187 0.92448276 -0.21404988 -6.5610704 -2.7733607 0.7984272 -2.0404935 4.8229084 4.7870407 -0.63592 -2.1345158 0.64378774 -0.72565234 2.5628026 -2.2513294 1.9098349 -2.3275733 3.5444818 2.5351603 0.6156151 1.7539465 1.982655 -2.8064554 1.4647133 0.3772723 3.1715283 -2.2501578 -0.75789344 1.7803522 1.5289046 -1.4887272 5.03603 0.07968644 -0.9379526 -2.2829878 0.7351771 2.0392296 -1.7180285 -4.200893 0.5248431 -1.0314758 1.7113316 -3.6421065 2.2442474 2.0185978 -1.9854815 3.1766057 -0.798329 -2.1035795 4.966099 -0.18551707 1.7105504 5.3498025 2.3508434 5.6117682 2.8646045 4.6434984 1.143051 4.2423434 -1.6084123 1.3962439 1.2898465 -9.01121 -2.7647014 -0.3339648 -5.599685 -2.274344 2.2237802 -4.496611 1.9553566 -1.8602649 -1.9377197 3.7035296 -0.4944393 -1.6950392 -0.0695373 1.7378929 2.553539 -0.5010162 3.9140375 -0.8253762 2.335203 -2.1485417 0.13525133 -2.4424665 0.2040459 1.387745 2.8162374 -0.4977908 0.26910228 1.2025453 2.8789113 2.9312654 3.9674208 2.427731 -2.7840772 0.81535226 1.2444003 -3.5694823 1.1603345 -0.97620726 -0.69389534 0.42993945 -5.002032 1.7706043 -2.3505974 0.7777408 0.55076396 1.9175195 2.6511831 1.6904728 0.6838586 0.4986606 1.4594009 1.4524264 4.68243 -3.959554 1.7925094 1.0755899 0.74732006 -0.8505491 -3.1375499 -2.155949 -1.9405038 2.1760166 2.6290565 -1.5130751 -1.2156086 -0.18876442 2.3825579 -1.7455332 2.301754 -0.6800262 5.2270827 -3.4694316 -1.607084 -4.5162196 -0.41847652 4.715104 -1.5794677 -0.6564383	Terbutylazine-desethyl-2-hydroxy is a diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by an amino group at position 4 and a tert-butylamino group at position 6. It is metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.
5460131	3.4193976 2.6277366 -1.1604538 -1.4480178 -2.538834 -2.447463 -1.4481004 0.09210347 0.08281401 1.7126064 1.7160152 -0.9451739 -0.10474517 2.935772 -1.2704139 -0.5781251 2.9631546 0.20496225 -0.8327469 3.0593903 -3.544229 -1.697201 -3.7137017 -1.7986493 -1.8777528 0.11688483 0.46378055 4.761134 -0.31534103 -1.0360879 -0.67082137 -0.13560185 0.56733364 2.4650848 3.8640058 0.10733158 0.122190975 1.2671087 -0.40710086 1.9450836 -2.8577533 0.82542443 4.1206017 0.62013716 -0.38254973 -0.63045204 1.8110605 -1.2522757 -2.5175018 0.4633873 3.1307805 -0.52731574 0.77098393 1.1023824 0.43312287 2.1095865 0.66385925 0.4226219 -1.3731735 0.62596416 1.0156896 -0.55288863 -1.6194339 0.9222571 -1.1881403 0.9560777 0.69743496 1.3812847 1.2476438 -0.6370261 0.072321095 2.3873725 -0.52011436 -2.272719 0.68582034 -3.1739562 -1.4890764 2.844758 2.1994343 1.5727999 -2.0033197 -3.322666 -0.5146553 2.3380628 1.983882 -2.9627645 0.28584844 -0.42077672 4.431188 -2.4224217 0.9565325 -0.74747837 -2.49341 1.6550941 -2.870937 1.8020006 -0.69944704 -1.3135004 -1.8221464 -0.5581635 1.1080385 -4.3210793 -3.653151 -0.940771 2.0286438 0.08966736 -3.0481925 -3.0790682 -2.3935416 3.112295 -2.113105 -0.10050808 1.7771223 0.59592736 3.0523505 -2.148301 0.6374346 -0.80529726 2.534852 2.271644 0.89729506 -0.22275402 -1.875867 -1.7773802 2.631343 -3.5216491 4.34795 2.0248246 -0.58007824 2.9007158 2.486592 0.92781353 -4.823138 1.4783064 4.378737 1.5667205 3.4003189 2.0742433 3.3318586 2.9114525 -1.0360754 -0.61691034 -0.10039395 3.5725377 0.015993863 -0.4083112 -1.7342945 3.155076 -0.026541084 0.20436908 -1.2301589 -0.19639492 -1.9854642 -0.5338735 0.9683578 -1.5138639 2.9165323 0.50593 1.1145338 -1.3026735 -3.7061691 0.41415802 -3.355016 -1.5271369 -2.961168 -3.9816723 2.8616402 0.63033193 -1.2696737 -0.47244644 -1.7166073 -0.33704722 1.2239656 0.38773358 -0.99633247 -1.2592589 -1.1077666 2.586671 0.62414503 1.4556417 1.6402764 1.6827476 -2.3173687 0.29549146 0.86131215 -1.2697062 -0.47062895 0.59129524 0.15733993 1.1729072 3.4961932 2.5531414 3.109466 -1.425252 -2.1602595 1.0557685 2.6483104 0.19538812 -0.2172175 0.5351607 0.1444979 -0.84090924 2.0284634 3.4862566 1.3196031 2.460268 1.5636503 0.11969055 0.15446508 3.1347995 0.03741467 -0.39064232 -0.47546273 -0.009885792 2.626936 0.62223065 -0.8018034 -3.1400542 -1.2102993 1.1488686 2.4757824 -1.7599822 -1.9627678 0.6904334 -0.57593715 -2.2873611 0.53811806 -0.41407317 -1.5707635 -0.18644123 -0.91909987 -0.6574514 1.8928851 -0.40692425 0.92824006 1.377057 1.1737628 0.2414824 1.1396499 -1.2824366 -1.0188577 -2.9715939 -3.0947769 0.3196808 -2.1072757 -1.3372772 1.8827499 2.8642385 -0.78572637 -1.6973169 2.172812 0.9903276 0.43932694 0.976128 -1.2195424 2.464065 3.286581 -2.511561 1.1109881 -0.7569615 -2.39953 -0.342582 -1.4360697 0.12485833 -4.229176 -2.0143661 -0.32116732 -0.27596357 2.5476348 0.69006014 -0.6398189 0.7251615 0.9015659 3.8264706 2.4504466 -1.4636478 0.4408008 -2.2743325 -3.1196237 -2.8247561 -3.9748492 -2.2086585 -1.066277 -0.1637724 0.21147111 -4.0483794 -2.948018 -0.8259734 2.856691 0.85629374 1.8202533 -1.147983 3.6786685 -0.23130988 -0.70500815 -4.319702 0.44078603 -1.6457616 0.46860608 2.5461214	4-oxocyclohexanecarboxylate is a 4-oxo monocarboxylic acid anion. It derives from a cyclohexanecarboxylate. It is a conjugate base of a 4-oxocyclohexanecarboxylic acid.
56927772	-1.3306051 8.718163 -4.0295825 1.646834 -0.929147 -20.313198 -7.2239614 0.4847492 9.535119 13.539462 1.8416746 -5.5630527 -10.012796 20.307295 9.998998 -1.5297132 10.496094 -6.52188 -33.42322 13.839559 -10.207144 -24.27495 -14.282921 -1.2791262 -9.117607 4.831749 -3.077251 12.789287 2.7349825 -14.972346 3.325539 -5.544207 -0.8564043 12.973411 24.734953 -1.0092115 -5.2431087 17.652395 -5.146335 -4.7718973 -13.010146 6.7749667 6.252703 -5.437731 -3.2696545 -8.181368 0.5875195 1.7885044 1.9797721 24.54872 12.590256 -9.443351 18.982723 -2.9419951 15.706981 3.7099757 -8.047161 5.957277 -8.142219 -0.33345115 8.076757 -7.3772626 -2.4269738 15.321448 -6.0482187 -2.0631478 4.839232 10.787199 1.147578 -9.695387 -2.8079734 5.376648 -17.257103 5.0455008 3.1031866 -8.337542 -16.520033 16.34523 1.828055 10.107218 -11.944058 -4.0494165 2.778648 8.467722 5.854896 -8.375298 12.851622 -5.7449226 14.582015 -8.938888 -2.3253117 3.7024279 1.4743941 0.29339865 -5.822809 0.41880336 3.0292242 5.1111255 2.6721816 -8.947584 7.689838 -9.0185795 -16.14202 0.31693786 15.634988 7.69324 0.64859027 -8.849063 -4.7360573 7.2561255 -12.135385 1.6542817 -0.72266734 -4.1667743 19.628637 -9.347806 1.4113606 4.6492476 13.250292 7.1748905 11.272543 3.2275748 -13.169996 -2.6633985 12.410304 -29.462881 25.004124 6.733603 -14.883364 13.889615 8.646236 4.176321 -18.610043 17.906742 27.02384 8.251076 10.07256 1.9616655 12.649184 19.931225 -6.45107 -1.8956196 -1.084501 3.8816419 20.027502 -2.378247 -7.4781976 16.907122 -18.331078 1.8722655 9.66476 -1.4660337 -20.845486 4.9336133 -4.7536407 0.81293696 21.54481 8.934016 18.34827 -9.777474 -19.027737 3.7524872 -11.503088 -1.8187684 7.5773077 -2.7611725 28.877996 13.922125 -18.629726 -2.4059262 10.576348 17.871054 6.209664 2.3448517 -2.5431874 -3.7260025 8.740168 12.116464 -2.019819 2.3384366 -9.690912 6.118258 -12.692915 -4.4467306 3.1134362 -11.167398 -8.017863 -1.1363108 4.1723757 0.49947646 8.707371 6.7953362 0.4632955 8.725205 3.6468248 4.068822 5.882865 1.2600243 2.687984 8.93075 1.4295422 -8.668147 6.587764 17.607388 6.3785667 1.4659371 -1.4742632 -3.97227 -0.18342382 6.8917007 2.617556 -0.06367812 -3.0470955 -9.918348 -4.4173203 9.379265 0.7163303 2.226808 -1.5477856 -11.2289715 -1.3500761 -9.359722 -0.81609327 7.398132 -7.6671257 -14.377035 -13.612953 -0.43856102 5.395288 1.8481581 5.864836 3.8068614 9.05827 -2.2705908 -4.0385046 1.2379415 14.913599 -3.185425 -14.9091015 -12.965208 -7.14167 -3.873223 -5.000751 0.13148916 3.3279867 -1.5351504 2.515192 -5.284956 -5.607922 -13.29597 8.933439 6.5499477 -6.43468 11.791913 10.174478 9.986846 7.3069053 -16.260773 -6.364481 2.8300588 -11.542271 -0.51926756 -9.2093725 -5.765348 -4.928906 -4.3316827 6.3265047 -2.4814925 10.327121 3.5006926 1.4878293 -6.0435796 -0.6983359 -0.3493522 14.931449 4.8020906 0.2572525 -3.0480473 5.767964 0.9921695 -7.9744687 -7.438154 1.9672248 8.916203 8.523988 -12.673454 -10.312687 -4.41403 15.4488125 7.2173524 -3.4828455 -8.076969 24.439266 -3.665777 0.32129848 -19.989483 2.795478 -5.5031266 1.8674158 9.744665	Mycinamicin VI(1+) is a mycinamicin cation that is the conjugate acid of mycinamicin VI, obtained by protnation of the tertiary amino group.
6931526	-0.6071956 2.772521 -2.018566 -2.7287378 0.6038228 -3.4081955 -4.814873 0.84261894 -0.58382213 -2.4884882 3.887603 -3.0661836 -0.82712406 2.3020453 -0.06952141 -0.17221254 1.9238374 -0.22877015 -7.4832134 2.785034 -5.36301 -3.734975 0.78841573 -4.7419624 0.88296384 0.7014277 -0.560175 4.5771494 0.7907771 -2.636874 -3.1900446 -3.9720306 6.0409594 4.4407005 -0.20829372 4.9482684 1.8404882 1.6994946 0.6367259 1.5169039 -3.5520494 -3.0501707 1.6792712 -4.6699114 -1.9827704 -0.6804112 4.2204638 -5.0809326 -1.2387873 1.6173213 3.231327 1.206083 6.2627535 4.154731 2.3351483 3.561523 -2.9143438 -3.2552297 -4.5066085 -0.18823692 0.8092201 0.90302694 0.2420161 3.016195 -1.4462367 1.4495817 1.7252294 3.4290903 -0.8611855 2.2079906 2.0046525 4.012553 -0.8824124 -2.5149736 -1.9201026 -1.1592193 0.19801638 2.2961535 5.9267325 4.730922 1.5138986 -4.2444386 -0.5183027 -1.3592024 -0.2922655 -1.0567328 -1.1469984 3.0343843 3.6151116 0.17793 -0.4757818 -1.5667244 0.4844276 2.1674109 -1.3121089 3.282227 -2.0786626 2.143629 -4.420856 0.16140394 3.175837 -2.1938105 -5.559618 -2.7667868 0.29758996 0.4132714 0.09615222 -0.7798979 0.86166173 1.0046986 -1.3414325 -3.5099545 -2.8655992 -2.733239 1.7703328 -2.3165278 3.285027 1.0252717 -0.717459 2.341064 3.0998352 -4.7307425 -3.7406151 -1.8968713 1.8151187 -2.058143 2.5767405 1.2388157 0.31476513 0.5959434 2.897587 -2.0205085 -5.8253603 4.3964176 4.984622 2.7628345 0.30857378 -1.480602 4.326727 1.7425957 0.40437168 -0.6594746 -0.5562941 0.96514624 3.9933977 -6.9513464 -1.8143945 3.256241 -3.9168541 -0.47475716 3.443643 -1.3866698 -5.620009 -0.6321256 0.6740627 -0.27944195 5.8700876 -0.5520718 -2.157036 -2.7594337 -1.5304699 0.11854275 -3.3878841 -2.8369515 1.3936807 -4.8337317 7.9707665 3.015811 -3.2771425 0.01715894 -2.0704336 0.5581356 5.42481 -1.8335737 2.2036624 -3.1838913 2.474294 -2.900714 -1.7253662 -0.77883285 4.535101 1.1190987 -2.9149382 -1.9837365 3.7458754 0.52938735 -5.2326536 2.9304922 -0.48026967 0.16903947 6.647577 2.4755425 -0.36094597 -0.8770621 -4.6556764 -1.0076579 1.7845541 -2.89731 -1.6470695 -2.4585993 0.22970602 -6.0365434 2.966845 1.603652 0.0383816 0.43477798 -0.9028672 -0.52283615 3.2666721 -0.033479884 -4.5250974 4.6595454 3.167262 0.31088537 3.6652365 -0.9305915 -3.121142 -2.15882 -1.6107498 0.50823915 3.0797737 -4.933078 -3.7670653 0.6994383 -2.9006834 -0.76191413 3.5594628 -6.675475 1.3162518 -2.926549 3.5622907 4.3517075 1.3944261 -0.32257575 -0.23124391 0.54299396 2.5031114 -0.49010307 -1.5323529 4.1626973 0.78771627 -4.4711475 -1.1942538 2.4551704 -1.414104 -1.6925538 4.092335 2.3225198 -3.6934006 -0.8449616 1.8445354 2.7558954 0.7408556 -1.9437901 -3.732699 -2.1114306 4.5381956 -0.9102292 1.7179132 -4.352636 1.0679208 -1.2375568 -0.6641716 3.0341942 -4.2746897 -0.6914752 -1.3739283 0.3454753 1.6291976 1.5650736 1.639674 -2.0621274 3.4934018 6.7199273 6.304106 -4.2380066 1.6045936 3.939284 -3.8747225 -0.5226588 -6.6795783 -3.6477695 -3.2866726 2.0918996 0.9179605 0.9160986 3.2726352 -1.1455561 1.8365506 -3.0973117 3.5960603 3.439706 1.4456972 -4.2816734 3.309992 0.007643558 1.6640399 3.879652 0.8244604 1.2682731	Chlorfenac(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of chlorfenac. It has a role as a synthetic auxin and a herbicide. It is a conjugate base of a chlorfenac.
91865187	83.02332 207.94441 -25.397156 5.0112653 61.249374 -207.84935 -65.96625 137.95688 126.46364 84.44589 125.463196 -170.9445 -8.475284 224.36424 38.58962 -27.087187 72.42419 -4.340036 -319.36893 168.06607 -109.47954 -104.58678 -189.95891 -69.63286 -133.14746 0.6215275 -33.867107 138.09521 -13.005552 -128.87277 20.773275 46.284203 30.667307 96.44711 183.89592 4.3936076 27.141735 109.44451 7.8605866 -104.216125 -62.772537 81.86929 -23.173199 -41.905 -118.41282 -15.611404 50.634056 5.4028797 12.219153 47.94128 149.74992 -83.86289 56.716984 82.24165 101.090004 -81.31269 -38.374092 -65.15465 -113.92173 -56.417652 30.78891 -35.178455 59.140915 132.54297 -77.58952 -14.4009495 -7.387886 65.31314 39.222282 3.9756155 1.1729184 14.679223 -157.2429 51.936504 -14.655013 33.030415 -171.84927 136.58936 78.292595 77.03317 -46.49293 -109.61811 54.49996 83.02024 -64.60834 -19.762905 150.93881 43.224167 125.31563 -138.57532 -38.461494 -33.42142 40.65891 8.587834 -73.40008 4.1709805 108.69245 -59.148315 25.44642 -32.854885 16.837269 9.212677 -163.23114 -4.7079887 91.5418 -5.565544 86.152534 -69.576645 6.3307924 177.70619 -124.704094 -24.798191 -40.023945 -37.105778 175.33856 -44.191883 1.7182677 -0.034652792 148.28516 88.2176 147.17963 -30.398914 -265.11606 -32.59087 152.17722 -173.74643 267.66824 85.1963 -25.30764 170.44327 79.565445 29.526709 -192.59717 178.94347 277.62155 8.518678 118.66404 12.477993 142.39499 195.27928 38.27884 -35.96545 42.470352 89.02498 238.09991 -27.488495 -61.730385 238.39081 -174.45193 35.344524 158.74663 27.310223 -263.54147 -31.600956 -47.693554 65.64283 188.76 154.83871 143.23721 -110.27441 -102.51618 -61.92734 -271.29828 -26.279747 33.81136 -130.34897 322.4835 97.1748 -99.48894 -44.07277 67.52808 -23.978472 146.41571 -75.43295 37.69838 -29.588924 150.69876 34.435898 81.687454 106.49552 -30.153355 21.962664 0.2630611 -49.27464 135.5726 -51.18874 -1.777516 -66.75184 21.164751 -89.70621 164.09216 6.0914373 -11.647037 -30.341269 -61.04167 89.64498 -27.911934 -75.35268 -44.02144 10.421143 13.676922 -97.193016 90.721176 105.69784 115.75752 58.915432 34.378586 -113.390396 93.64206 105.87267 53.203968 61.67193 -18.66247 126.7194 -15.627944 131.73639 41.642426 105.37248 12.11876 -79.56132 -38.645565 -249.36148 -63.583027 30.44056 -115.61932 -124.26255 -53.414852 -89.53517 71.488 -85.35283 32.44761 97.92854 4.0517025 15.988737 -57.027298 27.838055 130.4173 -13.709362 -11.311106 -55.020233 50.028606 -125.51648 -61.74347 -17.124699 47.340225 -35.849136 39.190533 -84.62744 -14.500578 -24.419516 75.31729 77.34286 74.02801 -8.8386755 15.043956 135.07613 -22.802769 -218.08759 -64.901566 -22.158278 -57.168583 -35.348183 -69.08394 44.29671 -4.756693 -51.488068 27.619314 23.48285 4.4019475 16.937126 32.97786 74.79926 86.52549 -63.705734 209.11235 26.388102 89.02697 -115.291725 7.674974 16.382746 64.950066 -147.40701 -67.85572 14.590278 48.768867 -146.01701 -13.4614315 -91.52608 31.1371 -67.145164 -7.941574 -73.118324 179.757 -60.814564 21.728813 -117.74397 -57.310562 29.710447 -3.0289264 43.55397	5'-GsCsCsGsAsGsGsTsCsCsAsTsGsTsCsGsTsAsCsGsC-3' is a phosphorothioate oligonucleotide consisting of seven deoxyguanosine, seven deoxycytidine, three deoxyadenosine and four thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence G-C-C-G-A-G-G-T-C-C-A-T-G-T-C-G-T-A-C-G-C. It has a role as an antigen and an antisense oligonucleotide.
46878574	13.951002 25.42913 5.304667 -11.287477 0.97624207 -33.379013 -8.408638 15.857757 8.678445 21.145159 21.636818 -21.858349 -5.277449 18.010223 6.9345856 -7.7267466 13.973642 -6.176975 -42.444218 18.798635 -30.017134 -28.687878 -26.753033 -17.85479 -27.320578 10.958232 7.989533 31.469728 -8.203456 -22.396736 0.51336914 -0.40184498 -0.64539135 23.4821 32.198273 7.46389 0.5978382 22.195152 -7.757696 5.3730955 -21.079468 0.32651606 5.1515207 -8.244174 -19.778475 -0.98019624 11.150267 0.6565758 -5.4885697 15.770642 27.930416 -6.404377 19.60459 7.0672626 23.561823 0.5171065 4.225813 5.994782 -11.287255 -12.919222 12.488881 -19.787994 8.111972 24.78585 -8.601936 -4.2316303 12.319525 8.653976 5.562801 -4.395199 -5.226911 13.1085825 -27.888485 7.785454 0.98301965 -3.7419112 -24.57444 14.881734 9.468648 10.688452 -12.899298 -12.552486 -3.2968605 15.806055 5.1153655 -12.404298 20.196426 5.009412 28.329844 -11.917911 0.07589229 -4.107093 1.9979503 5.0463033 -11.088826 7.7262254 14.898033 0.7196144 -0.20009041 -0.56500167 12.333694 1.3822038 -19.895742 -1.8645701 6.78942 -0.21103498 -10.242142 -6.6796017 0.32411397 29.41827 -28.123354 -4.8073673 -4.461801 -2.6819477 24.281115 -8.266807 -4.2382126 1.495155 21.488756 20.123526 22.85878 0.71994275 -31.32981 -2.1336262 17.429855 -33.71447 39.556744 21.63956 -10.1863785 26.516691 16.449518 4.172098 -27.76757 21.832249 33.450832 2.3541248 13.257716 2.7496476 35.127068 21.943293 -8.003709 -5.340555 5.3462315 20.312101 29.699715 -25.072235 -11.334041 31.83708 -26.803026 3.2001173 12.613434 0.1056591 -30.755339 3.6715693 0.48207474 1.3717335 26.144293 25.022923 28.942158 -14.099167 -22.132357 3.3679912 -26.53694 -15.380178 -4.125016 -14.181367 38.802048 14.164048 -25.592274 -4.8174963 4.8191237 18.059526 12.426174 -4.7523127 -2.8563952 -10.683188 25.63575 23.036896 -1.9815989 -5.9490137 -2.217526 5.22685 -14.592448 -1.0941368 15.299372 0.3913496 -2.1896336 -5.737384 8.542072 4.4318123 21.870556 20.393175 6.5609617 -10.377927 -3.7908762 8.674945 8.720336 -1.9269029 -0.5601228 2.7242837 -3.5193036 -7.2044225 17.848845 24.983215 8.5568075 8.237613 5.826272 -3.3759608 16.555485 19.637617 6.210436 -0.36587355 -9.049001 -0.39318204 -2.241138 16.572052 -2.5344422 4.93507 12.160754 -2.2779167 0.7239051 -17.084558 -10.947901 9.035156 -16.900814 -19.866314 -11.029016 2.0900328 0.3435972 5.5286026 1.0217717 12.65323 -2.8810835 -4.138396 4.8871555 3.9800453 23.501099 -4.2693563 -3.2343466 -13.618847 0.2490376 -0.46821406 -4.72546 -4.892032 10.58095 -0.71589184 -0.3034399 -2.8071215 -5.811114 -8.139333 18.08964 9.077992 1.8577073 4.9748006 -1.6352726 16.739502 9.194975 -23.744888 -5.4528747 2.8467836 -6.7007475 -6.209252 -5.934655 -1.3582184 3.5837839 -6.355764 8.484343 1.7718561 16.346685 -8.031338 -0.4461105 3.621925 9.094736 2.5166807 34.557747 5.6941915 -0.12544934 -17.037926 -1.3219343 -1.8847005 -3.230841 -10.899245 -6.1556993 1.9096526 16.108637 -18.490406 -13.901925 -9.884544 18.154516 -1.4555237 18.750809 -2.7270164 30.29189 -8.984368 -2.337961 -31.399035 -3.1857755 6.543549 9.196275 12.261923	(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA(4-) is tetraanion of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate OH groups. It is a conjugate base of a (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA.
413589	0.8302728 2.7690613 -1.9794002 0.1826533 -2.3306742 -2.7387903 -0.71738726 -0.3899364 0.4264627 0.60077554 -0.32174492 -0.81920695 -0.8383803 1.4706631 -1.0887203 0.6705335 2.3933036 1.2520298 -1.734726 2.4811447 -2.5640326 -1.7537416 -1.781298 -2.0737042 -1.5521766 0.65788627 -0.02926758 2.0949922 -1.1801455 0.15839481 -0.26518354 0.44722396 2.0667067 2.8025398 2.3634012 0.8700607 -1.0396448 -0.3548471 -0.7757204 1.2196586 -0.840661 1.5613794 1.0024725 0.13412672 -0.66097903 -0.6592772 0.6125013 0.083559945 -1.1996363 0.58264893 1.5677212 -0.61954695 0.65489703 1.5450836 0.5041734 1.7600124 0.3032279 0.4146186 -1.229796 -0.096818306 0.668887 -0.18570864 -0.49835253 2.1026578 -2.1945434 -0.3830618 0.6890318 3.000094 0.38611597 -0.33314675 0.53858227 2.9563498 -1.941274 -2.322982 1.0957261 -3.048148 -2.3940222 2.1415925 2.5042427 2.19363 -1.0207958 -2.7327902 -0.12960231 2.6280913 1.50551 -1.6796569 -0.40774602 0.27806887 2.924218 -2.2886498 0.20441572 -0.22461042 -1.4325747 2.1525655 -2.4292064 1.7109927 -0.75025 -0.75372064 -1.1531035 -0.7687644 0.436576 -3.0563743 -3.3154747 -0.8949957 3.2722073 -0.1708699 -2.1946578 -1.4186273 -1.7540214 2.7935007 -1.3218672 -1.0890483 -0.014591174 0.07099831 2.2524548 -2.5553193 0.70527774 0.41692406 1.9211154 1.9618934 0.54833525 0.042900838 -2.8053255 -2.0961435 3.153643 -2.5499163 4.927125 1.8541731 -1.0141962 2.489018 1.782783 0.2927391 -3.3800967 1.844586 5.4946856 0.6644882 2.4389198 1.4272125 3.3823912 3.343201 -0.8291893 -1.7344849 0.65180606 3.341725 1.9758548 -1.176899 -1.9408967 2.8836293 -1.0200226 0.7232777 0.10144378 0.34171018 -3.0875556 -0.6965119 0.36893326 -0.94146854 4.4283414 0.3164613 1.6484551 -2.3187664 -3.5668075 0.66001993 -3.3954296 -0.5455508 -1.1729703 -2.9864168 4.697176 1.5035859 -1.8495994 -1.3376762 -0.9503241 0.6790186 1.7321936 -0.4990179 -0.15960383 -0.56292194 1.2580214 3.7254288 -0.43853843 1.7061636 0.4322551 -0.15184055 -3.4092119 -0.049864113 2.0568023 -1.3937415 -0.218139 0.34855786 1.3604922 0.16139099 3.1545234 2.411592 2.8399923 -1.0762331 -1.921318 1.5376223 2.7357666 -0.0042770803 -0.08689295 -0.068826646 -0.13582265 -1.7373046 2.0480084 3.2973547 0.5427027 1.7421213 1.3448145 -0.077055834 0.39020914 1.8279369 1.558948 0.65326214 0.53116393 -0.23707405 3.3588595 1.3422418 -0.5777217 -2.549324 -0.66002154 0.24362013 1.6440926 -1.958226 -1.5177113 0.5081655 -2.071611 -2.8202648 -0.5437278 -0.11278044 -1.375526 -0.14356677 -0.42119032 0.34948593 0.4584272 0.06954726 0.1765407 1.0284295 1.1297925 0.6708478 0.0141918585 -1.0691031 0.010270327 -3.0671241 -2.8938277 0.43193698 -0.8050479 -1.7905077 1.462922 1.5108418 -0.042440712 -0.8334394 3.3957238 1.0245637 -1.4970579 1.1820166 -0.57174927 1.4158099 3.2634888 -3.4041412 0.8633604 -0.14944679 -2.2695684 -1.3008666 -2.111309 0.8663816 -3.2951446 -1.2295518 1.1156652 -0.27591145 2.3594584 -0.24559627 -0.068701744 0.8804609 0.34433436 2.7173378 1.5853271 -0.15120944 -0.29849818 -1.3922185 -2.0894337 -1.5340469 -3.4326093 -1.1957116 -0.3484745 -0.027664434 1.0773777 -3.2972302 -1.8985685 0.33098352 3.204145 0.23284607 1.7571104 -2.8567388 3.8639305 -0.702015 -1.0904067 -2.9640918 0.8136639 -2.4336634 1.9827225 1.4930091	4-oxoproline is the 4-isomer of oxoproline. It has a role as a metabolite. It is a conjugate acid of a 4-oxoprolinate. It is a tautomer of a 4-oxoproline zwitterion.
107782	3.9014914 10.184422 -2.9376369 -0.61924577 -4.1700306 -10.833637 -4.3223925 0.3055313 4.948502 11.537453 10.2624855 -7.359308 -3.6270537 12.586635 4.1934953 0.58266824 14.170944 -2.8128974 -16.891647 8.998959 -8.33941 -16.584007 -10.022529 2.263675 -9.347388 2.1177442 -0.9033159 12.993943 0.04210283 -8.949338 -2.2193942 0.84584683 0.3386757 8.323041 9.988154 2.553679 -0.28766412 9.073229 -6.3054023 -1.2945423 -7.1220655 5.8806915 9.988363 -8.09844 -3.8999345 -2.0218096 3.2534735 -3.5950556 -3.9322748 3.7582736 9.600121 -4.887916 8.078955 0.3585558 5.431776 8.634851 -2.2086136 4.2380533 -4.981156 -3.2767768 10.876943 -6.2766356 -1.9883225 11.68921 -4.7163806 -2.8047235 4.508165 6.763158 2.1557765 -1.3205671 -5.72503 3.8426762 -11.38267 2.8503582 5.5832744 -4.9974003 -2.6989536 8.416403 5.1397877 5.8329144 -0.9276067 -4.1060867 -2.4640112 7.325979 1.1075561 -8.477607 8.554338 -1.4769467 13.7337 -4.202532 2.5054343 -2.351838 -1.057976 0.6995791 -4.4619603 8.13281 5.123189 0.47594965 -4.2707086 -2.8468342 3.490068 -7.495304 -10.163142 -1.923156 6.2014546 2.9540632 -4.700699 -8.014891 -4.1536407 12.002774 -12.958235 1.3508313 4.641125 -0.6209973 10.013092 -4.1494193 -1.5106367 -2.6904144 4.5643883 6.2059345 5.288997 1.5362271 -10.966477 -1.5702362 9.255413 -11.969705 11.642756 7.9688683 -4.7987847 12.516734 5.1549125 3.811427 -12.323409 4.8757057 14.784645 4.8793993 7.892076 2.557884 10.928278 8.919572 -4.7491946 0.91214985 -0.7932819 5.045134 6.0082073 -9.312774 -8.6617365 6.538095 -6.075792 0.2228306 0.8610855 -4.0012183 -10.321071 1.4017558 1.2189591 0.8927498 10.62521 7.3673697 6.893821 -4.2281017 -4.905899 1.7970836 -9.81753 -2.8355584 -8.165913 -3.8096864 15.425624 1.4748011 -13.21728 -3.9788606 2.8605134 7.3505635 5.4696946 0.15942043 -0.42855284 -6.343951 6.848752 7.9113307 -1.0224514 4.152897 -2.7742631 5.658345 -10.862252 -2.2008274 7.1321864 1.0659082 -8.0300045 4.7650967 2.9544084 1.840177 10.526526 7.4013376 5.656048 -7.5848193 3.7391229 1.6426533 11.9454565 0.20960343 -2.3031783 2.790002 -0.66377074 -2.4147296 5.980883 7.8525057 6.1262245 6.439825 3.6960125 -0.6798247 5.537093 9.194864 -0.17227334 3.1602788 -4.252695 -6.539953 5.2125254 1.5357065 -3.4594738 2.078535 1.300328 0.94261944 2.113156 -8.526396 -3.392407 0.49431628 -2.2503982 -9.025489 -1.3908455 2.2595053 2.6200418 2.6633735 3.179309 6.5129495 2.790483 -3.730784 -1.1613727 3.5797255 3.811167 -1.4313571 -3.674879 -11.7522955 -3.8526447 1.4171499 -6.387677 4.6474833 -4.129273 -6.0074224 -0.30487466 4.259558 -2.4013188 -7.5131083 3.4005327 2.023128 -3.1749976 2.937425 -0.9057577 6.900849 3.900056 -3.2361226 2.9573383 2.0756657 -7.4118032 -0.4989372 -4.4737625 2.2718887 -3.0757961 -7.229812 3.0677369 -4.4057436 2.0603483 -6.3115735 1.6380628 1.7334254 -3.0323694 4.3213177 12.958197 1.0393896 -2.9354827 -2.2673645 -1.790649 -5.0589075 -7.759488 -5.247825 -2.770144 4.181615 2.1823552 -8.166446 -9.532101 0.5050592 8.316069 3.7327478 3.0010917 -4.87799 14.771068 0.8016789 -3.498215 -10.626477 3.2905192 0.71538746 4.6771426 8.009991	Betamethasone phosphate is a steroid phosphate that is the 21-O-phospho derivative of betamethasone. It has a role as an anti-inflammatory agent and an immunosuppressive agent. It is a steroid phosphate, an 11beta-hydroxy steroid, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a betamethasone. It is a conjugate acid of a betamethasone phosphate(2-).
122797	-5.116227 2.890851 -2.8783917 0.3544864 -1.0908393 -9.25473 -7.4560204 -0.9636148 2.0142882 3.150555 8.477972 -10.164137 -1.2180799 15.957369 7.656751 2.9671633 7.116402 0.63551915 -15.880864 8.763157 -1.5642335 -7.9126196 -3.0342054 -6.1198435 -2.923881 1.4658852 -2.8326626 13.885435 1.2812097 -1.700041 6.3784957 -4.779351 6.9468145 7.1705074 3.7274091 2.9652634 -1.2085092 4.395242 -1.5379436 -4.8782454 -5.88232 4.6495333 -0.48258078 -5.542955 5.917092 -10.610386 8.78984 -7.298761 1.8226618 8.518658 7.649893 -5.504713 7.869647 3.6906862 2.7994535 3.952299 -8.416948 -0.23318031 -4.512037 -1.7092376 -2.2294886 -4.6704164 -7.1549096 7.944825 0.46691194 -5.7601175 5.276771 4.683602 1.2262187 1.2323682 0.8584368 -0.70080566 -0.050718695 2.0051057 0.28670585 -4.5787196 -12.617886 15.876914 9.97946 5.8053074 -0.55238444 -4.845121 1.5105674 1.1745659 1.6661199 -4.299616 0.30852148 -7.467226 15.6188755 -5.416957 -2.6523435 -5.2882123 -0.8431116 -1.3096341 -2.4385314 1.8365803 3.3357093 1.8992453 -1.5567931 -3.0084543 2.7473454 -11.198394 -12.007727 -4.2187133 9.369108 4.287291 -1.5173534 -7.548086 2.9953132 3.1351116 -5.0378404 -1.3147879 -1.9863758 -1.6778982 11.812285 -5.9339714 -1.3483447 0.20555614 5.663768 5.9715466 5.566846 1.0728084 -4.4617567 -1.4880358 10.821243 -13.781307 10.3296795 8.238478 -8.089088 4.6384706 0.9388316 2.8860261 -10.547744 2.1782966 14.517156 8.798978 2.9445126 -2.2953348 4.9434 10.469396 -3.8326712 -1.29336 -1.829305 4.593661 8.503671 -7.231945 -1.7035736 0.49585414 -10.11468 1.1479201 6.8204217 -2.1194766 -16.144917 2.927861 -1.3995935 4.0831223 11.34785 -1.3350846 2.362731 -9.275916 -9.3118515 0.95032144 -2.6996698 -3.1889927 7.1558456 -3.9443069 13.264585 7.201154 -5.472776 -7.4963703 0.33432385 3.5770578 8.289312 -2.5078454 -0.31752634 -2.2685168 3.967658 6.8956347 -4.013714 5.9309816 -0.17194223 0.8664551 -11.819701 -5.088759 5.2030053 -3.128988 -3.3355472 0.8996796 2.6669397 2.2633348 3.5008361 -2.840731 2.5055711 2.1506515 -4.758002 0.24307361 5.657171 -3.663381 0.80419564 0.88019645 4.6124363 -5.758481 3.806373 6.8342752 3.291267 0.20269114 -2.9081144 -1.9498763 3.4339912 4.1128798 -0.024800055 3.5447636 0.93007225 -5.869166 3.8404708 4.80432 0.9478725 2.9553506 -2.7975886 -3.0163105 6.711426 -11.210245 -7.351521 -0.3437178 -4.8741484 -6.1465755 4.820869 -2.6068556 0.91782904 -5.2467713 5.682603 7.8865786 4.8473153 -0.824428 -2.250257 2.5494597 -2.9368975 2.9244165 -3.4811912 -3.8396027 -1.9965106 -9.674062 -7.908655 1.502126 2.5763745 -2.8319006 4.7664585 0.25251943 -4.5336494 -2.6105194 3.4701688 8.40623 4.564451 4.384743 -4.5326486 0.8795112 4.263354 -8.345811 -1.5412213 -4.139079 -3.9211848 -7.660325 -4.16392 3.5012918 -10.069227 -1.3112768 -3.174322 1.6125338 0.9423038 6.1677847 2.0684981 -6.7981935 1.0825677 9.686991 13.561797 -4.7070284 3.9975553 5.3805785 0.8393661 -0.8822412 -15.004641 -7.0215135 -7.365543 10.106623 8.378124 -8.362213 0.5583248 -3.1530585 9.879308 0.72423685 -0.574149 -0.7944118 11.96833 -2.8764853 4.0217066 -8.721784 1.3712709 -5.6827893 2.0384138 8.630671	4'-demethylepipodophyllotoxin is an organic heterotetracyclic compound that is the 9- epimer of 4'-demethylpodophyllotoxin. It has a role as an antineoplastic agent. It is a furonaphthodioxole, an organic heterotetracyclic compound and a member of phenols.
70698056	6.8474946 4.411478 -2.2703106 -2.3094718 -4.8117113 -3.9082575 -7.085848 -0.8037261 4.067468 9.479435 8.965014 -7.943698 -3.6809611 14.710463 4.0876036 0.7495744 15.620472 -2.5167384 -10.108636 6.016188 -4.7848 -13.603027 -10.314744 1.2502007 -10.281892 3.0932307 -1.3506658 17.626854 0.3886652 -7.9034834 4.01015 2.4658551 -1.1700742 7.238463 12.620781 -0.56536674 -1.0603583 4.843489 -7.9385567 -1.5584103 -8.092706 5.103096 17.661743 -2.655128 -2.0666611 -3.8127704 3.455406 -2.0705302 -2.2582211 5.0442953 7.160583 -7.4532948 6.705814 -0.43139005 1.6150023 11.074758 0.29644263 8.493405 -1.6227148 -0.5067147 9.168773 -9.004101 -4.5295978 14.458274 -4.7791057 -5.4771924 3.748899 5.522583 2.630146 -4.545476 -7.5970225 1.0885347 -7.226139 -1.9387918 6.8432894 -5.7781777 -1.0051686 13.250604 4.991414 4.8567247 -3.4758048 -1.9927849 0.12776324 8.975073 2.941922 -6.6828804 4.577819 -7.211912 12.925377 -5.298651 4.864338 -2.6229997 -4.641364 1.7485268 -2.5604367 6.0870795 -1.3686999 4.1751704 -6.3561163 -3.967918 0.6040318 -13.021143 -7.726563 1.3308386 8.837045 7.4038296 -8.264747 -10.439582 -4.519865 9.135279 -9.976928 5.2114725 4.8240895 -0.80835825 9.58537 -6.9073405 -0.9553788 -2.603673 7.927113 9.59839 4.5138187 4.6738534 -3.8867998 -2.7313077 11.445799 -14.069356 10.6283865 3.9433663 -5.169458 9.153627 1.1335033 2.4724975 -10.49619 1.6990278 11.513281 5.9079547 5.5111065 3.7046845 9.250287 9.599768 -6.1696577 -0.0648177 1.6594296 5.5649424 1.0715901 -6.8412194 -6.925756 5.347128 -6.2924457 -0.931922 -4.816691 -3.590457 -7.887513 3.3367925 6.051853 -2.2498717 6.3343263 4.544617 8.116109 -5.9698443 -5.8959303 2.303474 -7.0333247 -4.7007365 -13.847932 -0.21617118 11.085197 2.7261407 -5.9113936 -5.885108 1.7297196 6.727896 0.89829034 0.75443065 -3.8952823 -3.6663775 -2.5488563 8.026596 -2.135545 4.48568 -5.445322 5.6036377 -9.475253 -1.3899139 6.764449 0.5071343 -4.906262 1.4107355 3.3171942 2.1107671 8.692666 5.4750485 4.8054824 -6.4692273 3.993662 1.275243 8.030514 -1.8231165 2.0369198 4.121974 4.170608 1.5281161 6.3414536 10.91886 4.816957 6.1649284 5.9117517 -1.9188597 2.6305568 6.1788383 1.7025458 -0.9686618 -7.631187 -8.252129 2.725552 3.223574 1.9550815 -3.1628878 -1.2984769 1.8229582 7.76862 -7.9455895 -6.048673 -1.4708064 2.3035748 -11.569396 -3.2349932 1.8462101 1.0907949 6.263457 -1.5327679 -0.040457457 6.4117723 -3.2822123 2.1558182 4.0358024 3.905728 1.230223 -2.5099666 -11.519193 -6.5456095 -2.1129959 -7.5529103 2.8391347 -6.11319 -2.0209916 -0.11419796 7.664876 -4.433764 -7.525551 2.2271888 3.277602 -2.909692 2.1995692 -0.089759246 10.47617 7.2303977 -5.616978 1.7573538 -0.19599013 -9.493661 2.0898929 -6.653789 0.66070575 -6.2557015 -6.9648232 2.3269188 -1.6155188 6.087327 -1.5636092 0.46622047 -1.9913995 -4.4689713 10.99145 9.176546 -2.4295514 -2.5512881 1.9008045 -3.6874902 -7.145046 -13.5779 -3.709921 0.31128243 2.4742908 -0.5099847 -7.957288 -14.653142 -0.5106549 12.333823 5.32102 4.961489 -1.6637446 16.37827 3.6745148 -5.1782846 -15.360135 1.7494015 -5.100717 1.9783932 8.249936	3-hydroxy-24,25,26,27-tetranortirucall-7-ene-23(21)-lactone is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a tetracyclic triterpenoid and a butan-4-olide.
3902	-2.5322576 6.42235 -2.1313903 -2.6676254 3.5723717 -6.6379437 -12.9460335 1.9983165 -4.0203776 2.8426998 5.0710526 -6.11891 2.5729256 6.5774665 0.7838516 -2.166994 2.6114688 3.6515822 -12.56953 4.317913 -2.2446222 2.1582098 -2.7012796 -7.569922 -1.1528363 -0.73860294 -2.7913353 7.115185 -1.7885065 -7.2217627 1.94505 -0.65297186 3.0522575 2.9372237 2.6445892 0.89395505 5.191219 2.8255486 1.75305 -4.309186 -3.6732733 0.9603985 1.6422622 -3.2794178 -4.8993506 -3.6233878 7.8841004 -3.8486202 -2.0792155 -0.66078895 9.162723 2.494148 3.0873358 2.8711143 -5.9517603 -2.042588 -1.9028382 -5.3501225 -4.4499474 -2.269995 -3.3769214 -1.1675441 0.3757438 3.956135 -0.43430284 2.7511234 -0.7127212 -2.7666936 -2.228272 6.0638103 -0.97774154 4.3678217 -1.6849297 0.5991658 -6.9882126 2.9811912 -3.9382823 3.7822173 7.5895944 8.629222 3.731717 -2.398414 2.061516 5.1801987 -5.0284963 -3.271428 5.350256 -1.9214809 8.662899 -1.2378321 -3.7691445 -12.450206 -1.7648879 0.51696795 1.7635828 1.5491508 0.6119021 -1.0097039 -7.8203483 2.2421782 0.6680424 -0.80078745 -3.94968 -2.2770424 1.6983881 2.5712364 1.7805653 -1.8909217 -0.64216626 5.3050027 -2.152729 -5.4007454 -3.9735596 -6.207951 8.163446 -3.4887307 4.983887 4.4678783 1.9938867 5.6080246 1.9507449 -5.9618587 -5.513361 0.17439446 8.708906 -4.4603806 7.5691333 6.3944607 2.4688134 1.9060998 3.4306479 -0.26345843 -8.132515 2.007457 7.560488 1.770431 -3.6927147 -7.180254 1.5375487 3.247715 0.29554084 1.0455744 7.1491075 2.6399753 9.390503 -7.622481 -4.519517 4.5580006 -10.237003 1.0687425 8.610386 -6.4725513 -8.878305 2.6703525 -0.005478028 0.05558905 1.0960493 2.0252554 -0.99730444 -5.081911 3.1408377 -1.7622006 -3.7464767 -1.295334 3.2077293 -5.508709 12.983273 3.6066034 0.28033295 -5.0634894 -3.8443413 -3.8181806 9.906503 -5.72725 5.868379 -5.650821 4.606943 -6.1552763 -7.9262733 -0.8099966 6.939018 -0.16441001 -0.64919746 -3.631056 6.472961 1.2614635 -8.012037 1.6613865 -1.2305447 -1.2746656 13.388264 -3.855523 -4.7995243 -4.40111 -4.630942 -3.6111095 0.5610068 -0.25994837 2.3002906 -2.2626274 5.9615164 -8.349612 2.475122 -0.06481497 2.7106805 1.6334429 -0.14229754 -3.048131 9.091367 1.5328853 -0.2583288 10.040443 3.35551 5.601921 6.0479074 5.738422 -2.7745268 8.559392 0.41138217 -1.7897701 6.1459146 -12.363599 -7.082753 -6.3241234 -6.720137 3.5976686 5.361731 -4.839348 2.482923 -0.3890871 -0.7635733 11.821182 0.26580647 -1.0162139 -2.475012 1.9834058 -4.1366177 2.1981597 1.1354843 -0.6704994 3.3994203 -8.346543 -3.1160645 -0.16087455 -0.5102243 -1.8584924 4.2340446 -0.8293677 -7.5440054 3.153903 1.7631614 7.4625463 10.525347 -0.55019087 -5.5778594 1.2853267 3.7060723 -7.4872427 1.4095676 -7.4060407 -4.6570845 -0.6122557 -4.742276 1.4923997 -4.709534 -3.5325046 -0.5171077 3.2527719 2.421211 1.713151 3.4075432 -1.7225679 0.565832 11.841716 15.688628 -6.382181 4.0539575 8.785909 -2.3544438 -0.092874885 -7.7377596 -11.034803 -8.874304 6.8553343 2.6813016 -1.7777295 2.261797 -3.7052193 2.6637094 -1.3206503 4.63886 4.861099 8.197279 -3.9332435 1.4930925 -6.4268327 0.044913597 4.5229673 3.6570284 4.2196665	Letrozole is a member of triazoles and a nitrile. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor.
6364602	3.4742851 11.383483 -5.126266 -3.7866623 2.5337105 -7.316732 -14.850837 3.7273643 -11.635441 6.668279 12.741671 -9.541274 4.1899204 15.840863 8.045958 -6.1489916 6.175524 4.440497 -12.481561 5.4979277 -4.338814 -1.2224922 0.3852109 -8.594611 0.1783477 -0.70780915 -2.5858593 11.667624 -4.074912 -10.089324 -2.866777 -2.0181916 3.69599 4.8731523 2.4550967 5.756064 3.6953933 2.977838 -0.32116765 -0.0028745905 -2.5355914 2.2029092 6.3857055 -5.1396074 -2.4724333 1.539661 13.020196 -8.665351 -0.97466284 -4.580884 9.75148 -0.13575219 5.950324 5.2932305 -7.281272 -1.5930538 -6.6590395 -9.078854 -7.5090504 -3.113608 0.60882014 -0.9454963 -2.5293584 6.1164956 -2.6226997 3.9998364 -3.6857116 -0.4404734 -4.192548 0.7987712 1.893637 2.0270543 -4.1136656 -1.7948503 -3.2381327 -3.1936874 -7.963643 11.243749 12.172512 10.530052 5.8310494 -4.543019 1.8736056 4.9480925 -4.4521494 0.87771505 0.88436425 -4.394892 13.780276 -4.6924148 -3.0339272 -9.719494 0.8595885 1.4487092 -0.59487116 5.3868012 -0.88007116 0.02405662 -8.760269 2.7762818 -2.8803906 -9.610198 -6.912371 -1.0136148 1.4425584 3.6631088 2.6577263 -7.4721365 3.2062926 4.838498 -4.4248238 -3.5921195 -12.86051 -8.977816 8.9151125 -3.8534012 3.3236325 3.9380429 0.28568628 13.096525 5.910809 -5.517969 -4.42258 1.7770896 14.422809 -14.780221 10.156238 9.541 2.709309 6.364997 7.6630282 -2.227568 -13.46347 2.8778348 11.40351 3.6919296 -3.3186383 -9.314663 0.4772364 9.0796385 -4.3478947 3.0659184 3.1154602 5.6111135 15.186656 -8.945562 -4.4699235 5.9654584 -8.747287 1.2674904 12.120385 -9.232194 -16.808027 3.675855 -3.6671157 -4.212389 0.3019544 1.9165401 3.7794123 -13.265472 0.38834327 0.9393067 -9.835765 -4.7260904 8.171116 -2.9235413 14.5272665 9.200501 -3.783338 -3.9329617 -0.03376888 1.8684149 9.3296585 1.6344199 5.3019366 -3.7448466 7.960332 -0.6506931 -10.087534 0.8590059 12.409823 -0.25414014 -9.525419 -6.9206414 5.790086 -0.5729649 -14.58429 5.807213 -6.3885903 -1.8998433 16.62887 -1.4012519 -0.11872965 -3.6070616 -4.8161354 -4.191433 5.7692256 -2.6590521 -1.9126887 -0.29761273 7.792065 -15.154932 1.7225671 1.5927575 2.323891 3.1327157 1.9407153 -7.9428587 11.537341 1.3375729 -2.4750142 12.225917 7.2630987 4.6773095 9.831496 3.339593 -1.9661688 2.6799293 -3.8410976 -4.0202317 6.5445933 -12.001982 -9.732358 -9.903663 -11.971604 1.4513111 9.161745 -6.383833 4.993178 -4.809014 6.981348 13.760487 5.552203 -4.470412 -3.0203366 -1.5957769 -6.6016912 0.63684356 0.13132715 -3.7315633 1.586359 -12.323896 -6.0565543 0.034600895 -3.230406 1.0556376 8.2156315 1.9680513 -8.794707 7.3404713 3.8955266 11.848442 9.292014 -3.4535198 -5.976015 -2.1240313 6.6986713 -1.8310424 -1.4748482 -16.57611 0.7247352 -5.2700977 -12.629125 4.8052435 -8.336016 -0.09072732 -2.826813 3.3620229 4.0014224 8.341011 3.5146303 -4.761142 4.0457873 15.07278 11.401321 -5.4473977 4.559246 12.242438 -0.25549108 -3.1832616 -11.927455 -7.4955 -7.968593 11.251457 4.008084 -0.8208697 8.365488 -1.432462 5.0669565 2.0378468 4.822336 5.4677124 8.484212 -3.867337 6.202052 -6.1570587 0.93160915 5.7429457 2.6705294 2.7972367	Carbocyanin DBTC is an organic bromide salt and a cyanine dye. It has a role as a fluorochrome. It contains a carbocyanin DBTC(1+).
6443760	5.1362686 19.857466 2.9632342 -5.3918085 4.5961514 -25.828964 -3.339218 13.063827 6.3922586 13.566167 15.545892 -13.039132 0.18015969 9.545184 6.5790863 -7.72169 8.650533 -2.3053555 -32.739094 15.179155 -17.604763 -16.997856 -19.93376 -15.1352 -17.114933 4.242428 5.5803227 18.600327 -6.7750034 -13.572334 -0.6785373 0.6295612 3.474168 15.903818 20.011274 6.841518 4.834962 16.479576 1.999155 1.5726556 -10.6641245 3.6895554 -5.1728806 -7.4722624 -17.455265 -1.0182953 6.7784376 -0.21605617 -1.6594326 9.504907 20.435165 -2.2271295 11.080171 10.644666 17.933521 -3.7808435 1.2117923 -0.556983 -8.259586 -13.471833 4.881404 -10.309694 11.1116 16.628098 -7.439341 0.26929247 6.2938013 2.0222936 6.007802 4.351159 1.4648551 9.348333 -22.378736 8.218526 -0.7233933 2.249858 -20.6875 9.0874405 5.582917 6.7192497 -8.370072 -8.783775 -1.4585361 9.994331 2.121939 -3.796439 11.367289 4.844721 15.724793 -9.658841 -5.178703 -2.0454836 6.981179 5.617266 -6.906558 -0.92573 15.284588 -3.0757084 4.8825645 1.0748142 10.954199 6.9862967 -12.268365 -2.225422 0.24716538 -2.5780752 0.6071631 -1.1413261 6.1164985 21.146671 -16.294407 -4.7389655 -11.892767 -3.4624994 13.1158695 -4.085769 -3.1085064 2.8176708 12.4917555 13.279497 14.66823 -1.6179831 -22.351116 -0.25040877 10.358552 -20.544407 29.217516 13.570421 -4.2710013 20.32875 11.573667 2.2465463 -19.049501 20.473724 26.3485 -0.2451823 7.152623 0.8063129 27.20853 17.798914 -0.98119414 -5.5694447 3.9896271 16.59413 26.61836 -23.586893 -6.7750516 25.125628 -23.463358 3.8449616 13.869657 0.48975414 -24.145948 5.0509844 -5.261497 4.315758 18.851868 20.48747 23.383041 -13.140774 -14.629223 1.7047932 -21.269102 -9.518575 6.853741 -11.411697 30.711966 12.18373 -16.628086 -3.4153295 5.7704573 12.043356 12.539776 -5.0110216 0.366635 -6.5305195 23.607466 10.948694 0.06321129 -2.6321278 1.2515553 -2.6557026 -7.279267 -2.0128603 14.5448 0.7241108 -3.3777058 -4.6326003 2.180784 -2.5502243 15.829229 10.867004 4.9430785 -5.632252 -3.9626396 8.237865 5.028737 -5.2054477 -2.4044342 -1.1101658 -6.8138137 -9.518721 11.9526005 16.601252 1.639237 3.576657 3.5509458 -4.075143 12.654607 13.5235195 5.089083 4.4975963 -0.06285451 3.7960215 2.0001314 13.081551 -4.7304273 8.062484 11.73311 0.014286749 -3.211504 -8.192962 -7.9288163 8.663736 -15.010552 -9.370207 -5.577693 2.545112 1.7975717 -1.0591935 -0.47812927 12.511198 -6.744116 -5.1942744 -0.10574877 2.5818596 14.970381 -5.054123 -4.599495 -6.6510406 5.6659503 1.9085236 -1.4348973 -5.8427124 10.158812 -2.674344 0.3447142 -8.617399 -4.188807 -1.9258366 13.454633 8.68167 4.7599025 0.58495426 -2.5623083 8.654516 3.0871792 -19.892202 -4.176859 -1.5348688 -4.149601 -9.253375 -5.441774 -2.9568784 4.470308 -3.147185 9.376668 4.724928 8.382995 -6.4266243 -0.24726272 5.2132754 13.0081415 -1.9752592 20.562729 3.8426921 -3.0594451 -11.614139 -0.8269261 2.57007 0.08018485 -4.09023 -7.93423 1.0122721 10.823033 -10.87769 -0.6056806 -5.505145 8.73889 -5.0593457 14.9187 -4.5068293 14.277707 -5.8546906 0.90285563 -17.40803 -2.965465 8.666412 6.8843875 6.927371	2-methylcrotonoyl-CoA is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a but-2-enoyl-CoA and a tiglic acid. It is a conjugate acid of a 2-methylcrotonoyl-CoA(4-).
909780	-1.772295 5.796765 -4.409134 -3.637962 -2.5642014 -3.6336856 -6.4171834 2.9285839 -0.6003069 1.2761283 4.1115556 -7.1881356 1.5836619 8.97705 2.8540773 -2.9819095 2.7128491 1.2382764 -10.235607 3.2285843 -4.190961 -4.460332 0.073076054 -4.2184777 -3.2783906 -1.9501619 -2.1315079 5.9429526 -2.7336636 -7.1344852 0.3041137 -1.7548856 1.266078 7.1203537 3.4712672 5.7585278 1.6505222 1.306191 -1.528003 0.41767764 -1.2550653 3.2403052 1.5345589 -6.685321 -4.227987 -2.4458742 6.6721544 -0.17567766 -0.95517486 3.0536723 7.556502 -1.3667254 2.703061 4.725302 -2.3670046 -0.2322037 -0.5066191 -3.7438302 -3.5220008 -0.25192654 0.19319078 -3.1899986 -0.6935875 4.981311 -5.33556 -0.19177069 2.0291948 5.461656 -2.0441792 2.25068 -2.0876966 3.078682 -5.686756 -3.5046148 -2.0247939 -0.1749143 -3.9557517 6.64353 6.522061 10.166504 3.0620918 -2.0611217 2.2190979 4.4594693 -2.1588943 -0.6290793 1.4743261 -1.4424632 7.063113 -3.209033 -4.246083 -5.561875 -1.5202507 0.6040036 0.829179 5.3443913 1.1494085 1.8468467 -6.3639836 0.4592179 -4.2693644 -7.0416427 -4.4900765 -1.7849526 4.2915406 -0.6713893 0.959378 -4.289962 -2.2497861 3.2583141 -1.8455979 -4.3283796 -5.7439256 -3.6354647 6.6173925 -2.1021495 3.7824194 0.88093185 2.4543135 7.617666 2.8696008 -2.1539514 -7.3017693 -1.2000362 8.27532 -5.9820065 9.1137085 4.5303645 1.745768 1.8809007 6.0934515 -0.25250402 -9.219888 0.6122868 8.698671 3.320461 -1.4504832 -2.46344 5.0733137 8.327451 -3.4620132 -1.7848563 -5.0897155 3.1325188 6.619817 -6.2499 -4.5921173 2.0003428 -6.202827 0.43638587 4.67934 -2.8619409 -15.273994 3.0326512 0.7890729 -4.0813723 5.059226 1.6047182 1.2519944 -9.305963 0.9219569 -0.96757084 -5.7092605 -1.6800499 2.0708282 -4.4880886 9.351671 3.5096602 -3.1856425 -4.1637354 -0.8231657 -0.88948363 5.4340925 -1.0701135 1.4858477 -5.03026 3.184562 2.9402347 -3.1692069 0.7964573 5.2849293 -2.4960897 -3.5124772 -0.8111724 5.197655 -1.2016118 -7.7583838 7.879422 -0.9085058 1.0528849 9.730016 0.8787111 -2.0037582 -5.04581 -2.6105027 -4.1349263 3.7665014 -1.3506818 -0.4394467 -1.0036706 1.2618144 -5.6438046 1.2878044 6.3121214 -2.9048197 3.6969955 4.47178 -4.097292 7.8703003 3.9429762 0.8479652 7.3843355 2.2316554 3.56737 7.404608 2.3522081 -1.7521192 4.810379 -0.6402554 -0.72944444 3.1562643 -12.199665 -7.5331573 -3.387862 -9.440904 -0.93431973 5.6637135 -2.5342188 2.056692 -2.9050448 1.1336612 9.655337 0.7411241 -4.838307 0.86642355 0.23113851 1.1464152 1.1042417 4.0555673 -2.4273255 -0.0123327 -3.649997 -4.4523544 1.3776621 -1.0618277 -4.3071084 4.074837 2.9031382 -4.3651204 -0.42017913 5.1539235 3.1983497 2.981031 -1.9556893 -4.6169796 2.108563 3.7462523 -3.3292503 2.9978344 -5.8902173 -2.1568584 -2.3145642 -8.222474 5.335927 -5.8814588 -0.11705481 -0.5715797 0.8147608 1.5485389 2.920629 3.8555477 -1.7866043 0.7615134 10.229994 9.995816 -4.8661523 5.461237 5.567636 -1.7175064 -4.027611 -5.9359326 -5.3385253 -1.9591727 7.384489 4.3433146 -2.4949543 -0.41479012 0.0016289279 4.1792474 -2.0643792 3.812272 0.92819506 7.931577 -3.8141022 -1.4591291 -6.8687654 1.219963 0.52779716 0.2514677 4.6247025	(S)-imazaquin is a 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid that has S-configuration. It is a conjugate acid of a (S)-imazaquin(1-). It is an enantiomer of a (R)-imazaquin.
70679239	-8.149288 16.925291 10.187813 -2.2853775 1.6044977 -49.62611 6.1971397 -0.8878658 29.713549 11.874722 -0.23561928 -12.368496 -23.433413 13.937081 12.902938 -8.049961 13.23925 -22.971916 -58.42971 28.427324 -14.474241 -37.886116 -28.85485 -13.030562 -21.381315 4.8976426 7.841718 15.762168 3.5299556 -15.477922 6.528973 -5.5840187 7.620244 22.246044 41.36361 0.8265521 -13.527826 26.120312 6.945597 0.7133321 -26.672262 11.001635 -4.7103386 2.8259652 -8.002685 0.010315327 -2.5408165 19.049047 -3.1829162 53.033337 18.5934 -8.170489 25.99339 5.4964757 38.747765 -0.47397542 -9.583048 25.334522 -9.662579 -6.7043357 11.787807 -18.218752 3.5369148 13.483818 -16.408962 0.56749916 12.313633 9.620561 -1.575047 -18.241772 2.0747066 11.81693 -27.264618 10.333206 -0.932297 -17.097683 -43.855442 27.399525 -1.488745 5.8846602 -24.674603 -18.40735 -14.629798 7.724292 15.049676 -6.523662 22.716206 7.294491 21.127022 -7.9918656 -3.299454 0.40588593 -0.96595967 10.549356 -5.361482 -12.462158 22.057238 7.1722097 -0.34246784 -9.191833 24.986296 -1.8260738 -35.17887 -1.805527 21.77259 9.777537 -4.4464808 3.1498103 4.5492487 14.019638 -19.125572 15.661155 8.821245 -4.783654 36.607624 -24.28679 -10.831946 14.156236 25.458416 21.262413 23.225138 9.024055 -28.536446 -9.107281 18.225801 -48.785664 41.79033 20.80358 -30.466932 20.914618 0.5941445 11.912424 -32.81014 43.519073 52.659306 10.92728 12.117442 -9.023353 41.457676 34.65873 -21.010378 -0.99539083 9.368573 12.5252695 56.067787 -21.296556 -19.09254 41.922604 -32.182266 5.3314443 21.236938 10.840216 -24.72199 10.752609 1.0514326 13.568439 46.66242 26.252794 50.980545 -10.637282 -47.569817 1.5586444 -23.490437 -1.8561149 15.391734 -7.186207 69.78789 19.952816 -29.356169 0.20508492 19.813131 28.200947 21.734015 -5.697328 -8.551854 0.28678823 34.97776 33.895496 -8.552804 -6.5370207 -26.394377 6.016215 -24.429607 1.4132895 2.7797072 -8.7949915 6.7665753 -20.086458 9.6668825 -1.7481596 17.230745 13.219876 6.5685735 16.92779 1.7474469 18.54979 5.056915 2.6568904 5.7466726 6.5411615 1.5689993 -4.7072306 13.709818 34.51263 12.975525 -2.815673 -4.799315 1.8280462 -1.2492272 20.26219 4.787976 -6.9841013 -18.45279 -10.015443 -12.670029 21.599663 -6.6077833 -0.13082677 12.7874975 -14.428951 -5.5691 -0.35183987 -3.085332 24.650427 -11.059765 -23.447763 -24.207724 9.442992 10.269207 14.186168 -0.8056539 6.4690847 5.6575146 3.0085247 -5.3177423 4.272642 26.30985 -2.640815 -35.76298 -15.613069 -6.894244 -2.0102727 -0.22193083 -7.8069973 20.594076 5.9623213 4.3765683 -17.725405 -7.5294795 -4.4970756 9.180829 8.542707 -15.906967 13.776284 15.449523 20.172884 0.59572214 -36.78002 -15.777648 8.960239 -16.862234 -17.754736 6.463071 -4.116169 5.2527533 -10.652246 17.42397 15.761675 26.797379 -6.7811394 3.02745 1.422203 4.099277 3.420608 38.602196 34.953056 -4.8364773 -17.205236 19.071648 17.09662 -0.024246931 -6.071648 6.618051 1.2090102 25.487925 -23.208523 -14.302617 -8.863164 30.911098 8.331195 15.016135 -15.704398 43.824802 -4.344895 11.547423 -39.127373 -6.9308953 -8.927484 21.990389 10.096213	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4). It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
123976	6.2188134 5.340049 -1.4468179 -5.4610734 -4.2873025 -8.215116 -6.4241333 -0.10106373 0.899508 10.05374 6.493673 -8.93461 -1.8369017 11.155339 2.2126272 1.0723367 7.8073387 -3.648384 -9.756248 6.9809546 -10.238899 -9.015962 -10.617891 -3.8670135 -10.376072 4.0489492 1.6553108 17.647467 -2.022175 -7.152382 1.8585681 1.7747965 -3.2529478 6.5718155 13.144233 1.0611963 -3.554631 5.505001 -7.8377666 1.6282086 -5.093096 -0.21488342 11.233102 -0.44929445 -2.7869391 -4.1406364 3.5426376 -0.52950716 -2.2238955 8.286894 6.2161484 -3.8482652 6.7129 -1.6565543 3.634311 4.9081135 2.7036138 7.2177505 -0.8421373 -1.0442076 5.8877287 -10.472341 -1.8661155 12.804619 -3.5994434 -2.0273778 3.1008945 4.258309 2.1341665 -3.9661176 -5.275147 3.3298352 -6.44618 -0.59224707 3.6789298 -6.202453 -2.8345485 10.760754 4.0037622 4.6650424 -4.7377787 -0.86176944 -0.7558425 9.030751 4.1335154 -8.129287 7.0718575 -3.77142 16.39788 -5.822731 4.234541 -1.9454863 -2.8456936 1.7021995 -1.9805083 6.6128626 -2.6890604 2.0944707 -4.523855 0.3181581 1.364327 -7.8434734 -9.675755 0.32325748 4.515913 4.6714687 -8.956972 -5.494395 -5.775176 8.782054 -10.038027 1.9435942 3.1052213 -0.26587373 6.7939873 -6.700164 -1.5157776 0.59559107 6.8661 9.913415 5.988332 4.7709236 -5.0941176 -1.4852432 7.1715574 -12.696781 11.079793 7.270229 -6.2675586 8.441018 7.071169 1.0909917 -10.52797 2.4001164 9.019457 1.7414082 5.43009 4.78398 11.691787 6.2495694 -8.819149 1.7916281 1.7663604 6.187478 2.4142003 -8.777237 -6.4985023 6.8090143 -6.653603 1.7654276 -3.4684544 -3.7846406 -7.916921 4.238682 5.0057783 -3.008753 6.829965 6.661586 8.541818 -2.974257 -7.8757415 1.9817206 -7.548101 -6.556825 -10.940567 -2.2291448 9.0178175 2.1145475 -4.8731484 -1.4438207 -0.75873744 5.9973717 0.35331354 2.0985124 -3.7037296 -3.979664 2.4728699 11.48961 -5.7498846 -1.5483562 -2.5191705 7.255925 -7.486328 -0.097809955 7.495717 1.3417317 -0.41409692 0.1833025 4.3593607 5.999445 7.8376455 9.819781 4.424795 -7.123464 2.032476 2.679692 6.881646 1.6584091 3.5861306 4.0827665 4.1445665 -0.19491409 8.652381 9.096042 5.508246 4.636509 2.642617 -1.3277977 2.0359962 5.9076076 -0.05094977 -2.8838134 -6.572461 -6.994329 0.18954119 3.8744674 0.9140657 -3.4353828 0.37514177 -1.0324634 4.6833625 -5.8755 -4.442658 1.8832904 -2.1016316 -7.7339377 -5.7387447 1.9902624 -1.4431095 8.283485 -0.25265852 -1.394529 4.4290476 -2.2346833 4.1703258 2.6000035 5.9615045 1.2350068 -0.72140384 -8.706491 -6.910715 -1.7211281 -2.2403886 1.1486825 -3.4460158 1.5126039 -1.7870771 4.00898 -2.760897 -4.906394 4.159422 1.8801539 -1.6738741 4.132265 0.27034247 6.5856214 6.5696974 -5.1967483 -0.04042097 3.7867203 -6.6237555 1.7662349 -4.9513335 0.10912101 -3.797344 -3.0978262 3.3413606 -3.0118642 6.644002 -1.9614415 -2.4594777 -2.8905685 -5.408537 6.4762154 9.677136 -0.4197494 -1.1802683 -2.4926014 -0.3894421 -7.6602726 -10.439386 -2.6864307 0.37716186 1.26727 3.727887 -8.371973 -12.627128 -1.7216603 11.349382 5.2813134 3.8220863 -0.25331995 13.733256 -1.8927093 -4.577365 -13.940095 1.0590463 -3.0338 2.4982111 5.549163	(25R)-cholest-5-ene-3beta,26-diol is a 26-hydroxycholesterol in which the 25-position has R-configuration. It has a role as an apoptosis inducer, a neuroprotective agent, a human metabolite and a mouse metabolite. It derives from a cholesterol.
25202155	-2.823967 3.6994908 -3.168129 -5.517253 -2.0283945 -7.806498 -3.3112159 3.659687 -0.3081685 0.9324427 8.335958 -10.421993 1.3997842 10.018142 6.030344 -0.9120772 5.713614 2.1861143 -13.927427 2.9836705 -3.4190466 -10.080461 1.032391 -7.7213073 1.5738373 0.06965789 1.1171303 10.83776 -4.144239 -4.933623 -1.4281986 -2.202499 2.9198456 5.6360397 2.0107152 6.649092 -1.3686212 3.7479517 0.63826627 -0.47145998 -0.58523667 -1.6811125 -1.0611765 -9.387805 -0.40745953 -1.3180698 7.4062543 -2.6096473 2.2186623 9.615217 7.333567 0.87725323 3.6404247 6.659836 -0.7169447 2.8536925 -6.3392515 -3.9415033 -1.1986014 -2.5831988 -4.6413836 -4.2675586 -0.96800107 3.1305778 -2.768816 -1.1149926 3.800714 3.5575988 -3.0611923 7.848775 6.5001903 0.8135707 -2.3437252 0.60807616 -4.0609236 -6.046913 -7.9392695 11.384382 10.946754 10.57238 -2.214267 -5.1808596 -0.37651637 1.7633222 1.9924273 -2.05233 0.5996535 -3.1611068 12.212698 -3.9539053 -1.405346 -4.3754215 -0.8054068 0.91575706 1.082088 3.7697053 2.7410355 0.85700643 -5.2363076 1.583472 1.7092166 -7.945705 -10.977675 -4.2384334 5.275578 0.22737457 -2.8703136 -1.6694543 1.8851967 -1.1474389 -5.653546 -3.9577878 -4.38305 0.08327304 6.904395 -3.571895 0.25712174 -1.9570584 3.391337 9.818217 6.421735 0.86621165 -7.4185944 -2.688576 8.044434 -7.42946 7.7150326 7.2206078 -4.6678114 3.09831 6.001433 0.05368817 -10.775681 -1.0969017 12.859177 5.2987313 -1.6543844 -2.4603508 9.489904 9.105308 -6.9027247 -2.3516755 -4.7995534 6.864013 10.594552 -10.71735 -4.310064 0.93701196 -8.657631 1.7626706 8.9342785 -3.3355808 -19.62746 5.079971 -2.238266 2.1577673 9.268502 3.807092 -0.60782105 -7.911709 -4.439015 2.6227777 -2.443396 -5.15189 7.9602685 -4.590921 11.856447 5.691883 -2.512107 -4.5377216 -1.3812875 3.6664352 5.4629154 -3.0722404 -0.89824104 -2.1425867 7.6272354 3.1746836 -5.082094 1.5053377 4.5748463 -3.3625047 -11.078242 -3.3102877 3.9907339 -1.964144 -7.83475 6.673433 0.46211717 3.1679769 3.9032001 5.3143024 1.8723351 -0.7900972 -8.475461 -1.1583354 5.7277803 -2.0749092 -0.78801316 -1.1846061 0.09579869 -9.375106 4.0830097 4.3554688 -0.7894776 -1.3064833 -1.0802171 -3.6916714 5.592172 1.0229259 0.39365232 8.949972 0.80616355 -1.1934215 3.8635879 -0.4331866 -1.6856706 4.185467 1.951502 -3.1567647 1.2235678 -4.7410903 -4.7508116 1.143248 -10.092699 -1.157443 5.6859565 -2.2577584 0.29545853 -4.627628 5.4149876 8.835911 1.8485239 -4.5127826 -2.013492 -0.56479096 -0.19799587 0.08021359 1.1350176 -4.7608747 -0.82308596 -6.341275 -5.9514337 -1.1212008 3.9755104 -3.4986062 2.5333533 -1.1163611 -2.686336 1.6215003 4.685054 6.7035213 2.7319605 1.8689681 -3.0552576 -2.859808 4.6866593 -6.550169 1.2279763 -5.3429008 1.8620924 -9.895542 -5.744283 2.9555779 -4.9058485 2.6220977 4.0776324 1.2154881 2.886722 2.2962005 2.4331167 -2.5145943 0.10250615 13.030117 10.1098175 0.967013 3.7684596 3.1111305 3.1330523 -3.084033 -13.022658 -5.893358 -5.4023085 5.5914536 10.1349945 -6.590654 1.8355718 -0.0035558194 10.572644 2.933523 1.9577125 1.7266693 8.162798 -2.949266 1.5892105 -8.786022 6.014683 -1.8841338 4.2088947 6.4107776	(S)-5'-oxoaverantin is a hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1-hydroxy-5-oxohexyl substituent at position 2 (the S-enantiomer). It has a role as a metabolite. It is a polyketide, a polyphenol, a tetrahydroxyanthraquinone and a methyl ketone. It is a conjugate acid of a (S)-5'-oxoaverantin(1-).
440936	-1.8555938 4.899645 1.9190922 -1.603461 1.5924788 -12.161521 -1.5818193 1.0393449 3.3713107 1.9146146 1.8258108 -4.913516 -3.3109896 6.621079 4.336174 -1.2470949 2.9337218 -3.1798873 -14.20711 6.4180326 -3.9301696 -7.5394 -4.0470448 -5.577389 -3.032928 0.5991801 0.18567204 4.6655493 -0.25177836 -3.052601 0.5590939 -0.57357764 2.9306102 4.3255444 6.771976 1.2927032 -1.3585882 4.5681124 1.0619853 -0.637269 -5.982386 2.2329533 -0.02274138 -1.4414473 -1.1310395 -0.88402283 2.7378912 1.6691952 -0.18767232 10.370011 5.3132644 -0.42603597 4.6335344 0.77227956 4.602259 0.4981165 -3.7259507 1.3299042 -2.8042057 -0.6125053 0.0154186785 -3.043035 -0.63253045 1.7072651 -2.3247154 -0.061684668 0.79740614 1.0616332 -2.1429164 -1.9543308 0.9534289 2.9653971 -2.9166117 3.1595669 -0.5030949 -4.1419506 -8.48521 7.669936 1.3972069 2.726123 -1.6174334 -4.8932276 -1.9423919 0.06712656 1.3835497 -1.35355 4.3975697 0.04716581 5.934595 -2.914495 -0.47134835 -3.9336946 -0.61303085 1.2372942 0.8002337 -2.234812 3.4013941 1.919021 -3.1561608 -1.3712207 2.7557092 -1.9908594 -7.9674926 -1.0575706 6.277698 2.9415495 -0.46459353 -0.97051704 1.7227854 1.3687059 -4.106054 0.5188935 1.010908 -2.0403168 9.033424 -5.9065104 -0.30081403 1.6262593 4.7121115 4.9503345 4.5172634 1.2444226 -7.2452826 -2.460881 5.349809 -10.321238 6.887833 5.7480903 -5.6502953 3.2503607 0.774719 2.1400836 -6.8824844 5.28506 11.546086 4.344028 1.6522601 -3.2440677 6.57107 6.89027 -4.3482313 0.26370925 1.8596771 3.1193147 13.809471 -5.3145185 -3.7746067 6.3691607 -7.231936 2.1571202 8.462214 -0.72370446 -8.787849 2.1159842 -1.6483543 3.717188 8.869452 3.616222 7.8122106 -5.198442 -7.3124576 0.20051561 -3.9296565 -1.5815128 5.199327 -1.6573845 16.275562 4.326972 -4.5395093 -1.9309617 3.0462863 4.255732 5.993228 -2.0767949 0.36354524 -0.71048224 6.427398 4.02992 -3.5940852 0.6698017 -1.9277208 0.57691026 -7.546754 -0.81836975 2.2703602 -2.0160892 -0.77241045 -3.4013972 -0.37769312 -0.13234982 5.8322635 1.0077684 0.8399902 2.387373 -2.9176106 2.7094302 2.4680967 0.098054975 0.12640102 0.00031627715 1.3399796 -4.620862 3.3623135 6.0266566 2.517042 -0.80386686 -2.175763 -0.175048 2.4975731 4.503772 0.40173352 1.4899925 -3.2234654 -1.2492957 -0.3130035 3.9401648 -2.0426865 1.4853683 2.1880422 -5.026438 0.08710159 -4.861275 -2.7544117 2.5022674 -4.0354614 -4.1683927 -1.2269547 0.35162252 2.4530287 -0.020022385 1.3752254 4.5281496 2.214091 0.10489518 -3.1805816 -0.17999445 3.4440382 0.29334974 -5.0800433 -3.2479544 -1.6892868 -2.7957504 -1.5357038 -0.42204216 3.682444 0.05713647 1.3384829 -3.2459476 -2.2184033 0.6582943 1.4402068 4.171652 -2.0440264 2.10486 1.6059629 3.6144001 0.92003274 -8.11852 -3.2010632 -0.6493399 -4.205383 -3.6035774 -0.9767418 1.5657973 -2.4370995 -2.6770875 2.235723 2.0689244 3.5817657 1.3681424 1.404534 -0.25466448 -0.11511561 4.033725 10.250805 5.101761 1.3881398 -0.7977062 3.345379 2.2115357 -1.9589934 -5.323177 -1.5447208 2.2897215 5.486111 -4.9165726 -0.5144943 -2.5918505 7.5653176 2.1296144 1.8472178 -1.2337619 10.235627 -1.1020088 2.5727258 -7.319909 0.50821984 -2.4886618 4.142028 3.0961938	Hydroquinone O-beta-D-glucopyranoside is a monosaccharide derivative that is hydroquinone attached to a beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a beta-D-glucoside and a monosaccharide derivative. It derives from a hydroquinone.
527024	2.2123017 4.6385093 -1.7304469 -3.391113 -0.1496829 -3.4206686 -5.3536534 2.0876908 -6.5134096 3.7871768 4.273644 -4.2137246 -0.7296514 4.7000303 1.0802213 -1.9274802 4.1683745 0.5303094 -3.4261687 4.684572 -4.756852 0.5282494 -3.1744132 -4.5101776 -0.73649794 -0.29485744 -0.48023218 6.6556597 -0.6476326 -5.521205 -0.093278214 -0.03501191 -1.5764593 3.9790716 2.4384615 1.0713401 2.008319 3.7175598 -1.3812232 0.11252685 -4.2204857 1.0314726 4.457425 -0.5503761 -2.645257 0.0009905647 4.2188816 -3.8592775 -0.75834024 1.4416329 5.0487466 -1.0201827 1.8237246 0.09399006 -2.307379 0.41572672 -0.3947064 -1.8754423 -4.8662386 -0.25856805 1.9566283 -1.8747373 0.22904873 5.565931 -1.7298713 2.6538637 -1.6554486 -1.3832116 0.027679607 1.2264752 -2.4093883 1.0881788 -2.8750494 0.34805697 -0.22781777 -1.996761 -0.194302 5.7829175 4.31845 4.009286 -0.5159135 -2.4002278 -0.0725717 3.7041192 1.2655804 -4.022796 3.4919128 -1.6928728 7.5689225 -2.5241745 0.84728616 -2.6657748 -2.029619 1.2588484 -2.1749954 3.9835954 -3.1383717 -0.81670326 -2.8224788 -0.14865376 -1.9173889 -4.503094 -4.3688264 -0.93148065 1.0992776 1.9914639 -0.95664376 -4.211848 -2.6722748 4.3977633 -2.752968 -2.082095 -3.2179098 -1.8686855 5.120062 -3.4870124 1.6555603 3.8102915 1.071656 4.4706464 0.66217846 -0.62703997 -2.338912 0.80285496 5.923586 -6.8412266 5.5427327 5.4462237 1.664532 3.310748 5.9031296 -0.59819084 -9.302342 5.3285427 4.5651817 2.127721 1.1278621 -2.0746906 1.6051251 2.1224205 -2.8147933 1.0934681 0.56355566 1.5221493 5.21963 -2.6251845 -1.9874271 3.7477455 -3.067147 1.8987808 3.7505183 -4.4818587 -5.825968 1.0897673 -1.4819229 -2.8299353 1.6632967 0.3479058 3.660104 -4.6296453 -3.6854172 -1.5443181 -7.356627 -2.1103675 -1.1971713 -3.6151123 9.180779 3.7856421 -3.1244173 -1.5349615 -0.30423394 -0.38527095 5.128756 1.7405324 1.8398474 -2.4269693 2.447175 3.3183541 -6.5343447 0.07584754 5.551663 2.3538525 -3.8220062 0.8861128 3.9042997 -0.15287276 -3.6618109 3.7858026 -2.2662683 1.6659302 6.259944 -0.24887903 1.6398191 -2.586017 -2.1263447 -1.5930109 2.7598763 1.0747199 -0.1332837 2.786925 3.053582 -5.2295804 0.6227223 1.6213603 2.6574829 2.752511 3.563815 -0.721597 1.4457245 5.065245 -0.050072044 2.9344425 1.9132473 1.2152243 4.8677096 1.209441 -0.8724276 -1.9088173 -3.036002 -0.91806966 3.1146157 -5.355602 -4.1746025 -3.1399674 -4.3760915 -0.7065156 1.8013159 -1.5781497 -0.78914964 -0.22339448 1.345347 2.168347 1.5126029 -1.2219911 1.2965653 2.7752707 -1.7309303 0.30960625 0.02002096 -1.6697811 -0.96911204 -3.33976 -3.706875 1.0728625 -4.3785853 -2.6621215 1.786295 1.508232 -5.4907317 0.42730415 3.8713663 3.999742 3.9407492 -0.3236436 -2.893505 1.7743776 3.977501 -2.1815906 0.30772468 -4.986685 -1.2098786 -0.5758867 -4.459005 1.1234468 -3.4842145 -0.96365434 -2.020114 -0.402788 2.5612497 4.496637 -0.64356995 -2.4538257 0.8884548 4.641507 7.442373 -4.6508946 -1.7535992 0.5067302 -2.2038767 -3.3914459 -7.1692014 -3.1031046 -2.6110368 4.031257 1.1516436 -1.6473979 3.0900776 -2.407533 2.206849 -0.28863016 1.6902153 -1.007 7.016954 -2.4627228 1.0060325 -6.2860756 1.4478415 0.66944945 0.3780759 3.857229	N-methylfentanyl is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 1-methyl-N-phenylpiperidin-4-amine with propanoic acid. It is a member of piperidines and a monocarboxylic acid amide.
25202133	-1.1559095 1.2200578 -1.1141675 -1.4125502 -2.289693 -3.3900993 1.4705937 0.07932148 -2.8709588 1.5796796 1.4270366 -3.969388 0.7482592 0.2135611 0.51409006 -0.7438946 -0.3711927 -1.3357135 -4.5342193 2.2025287 -4.2250314 -2.7972906 -0.99098426 -3.3066194 -1.9384909 1.721461 0.00081232935 2.9550238 0.06005177 -3.3662865 -0.27315727 -0.51856154 -1.1446509 3.9962277 3.4234529 2.09907 -1.9147552 2.5994728 0.08469772 3.4968202 -1.2492836 -1.1300646 -1.6821979 -1.642026 -2.3327136 1.0612026 0.8945642 0.19158459 -0.72780967 2.7524624 2.2540007 0.5399023 0.6384946 1.9004047 2.4916282 1.4511642 1.6536597 0.95525986 -0.5133646 -1.7225008 -1.7139357 -3.011722 2.9568021 4.245933 -2.529224 1.2036179 2.7060456 1.2067691 -0.15200533 -0.5145691 0.5355661 3.669997 -4.6270328 -0.99362683 -1.7105384 -1.8667244 -1.8674942 0.58945125 1.4977654 2.4611588 -1.4877588 0.38703588 -1.4063882 2.9318016 1.8210887 -2.3067024 0.4035658 2.311511 3.179358 0.38060588 -0.24276143 -0.57708204 -0.91485137 1.3270164 -1.536409 2.414288 -0.6273122 0.44703007 -0.32969874 0.3201173 1.4762689 -1.4350623 -1.6683911 -0.88018656 0.33152226 -1.0234957 -2.773875 1.5989554 -1.4494145 2.3242698 -2.0559473 -2.6527512 -3.3170497 -0.6517027 -0.9615135 -0.47262383 0.96378434 2.994187 -0.033402875 3.0592291 1.2627901 0.7733394 -1.3631556 -0.45006752 0.56529504 -3.1292202 4.3823 3.3110716 -1.0916955 0.71910065 4.5968914 -1.0405725 -4.1481433 1.9334822 2.3759346 0.21993828 -0.85530025 0.07267884 5.3604403 -0.95313394 -3.5267854 -0.2130818 -0.54334474 1.4982415 2.6792533 -4.460943 -0.75708777 0.7728892 -1.5308352 -0.032357406 -0.90938884 -2.111197 -4.137943 2.5437295 0.6046177 -1.8041337 2.8980613 0.8998346 2.133122 -1.2129964 -1.8164395 0.6755796 -1.330902 -2.2021897 -0.49327123 -1.2787294 4.368126 3.2672951 -0.9120294 0.32732677 -0.8994432 2.7333362 0.711834 1.9544125 -0.82171726 -2.6133003 4.2181873 3.4835007 -4.4061527 -3.6564813 2.0329545 -1.0511067 -2.8805506 1.1449753 2.5445602 0.6239697 -2.6490066 2.3961582 1.245723 1.7744149 2.9547987 3.52131 1.649361 -1.9578536 0.7547914 -0.6932889 2.7209756 1.3850371 0.5074751 -0.15511712 -0.92809737 0.10396444 1.4182338 2.055269 -0.6745943 -1.2555628 2.0868683 0.78236073 0.5988013 0.8588399 1.1555984 1.0600965 0.7527956 0.16267091 2.7499576 1.1126764 -2.3601537 0.8953628 2.2086782 -0.15474565 -1.2912432 -0.41855168 -1.6259024 1.9775499 -4.4378405 -0.57964146 -0.95262706 1.9942164 -1.4581562 1.6048874 1.4915068 2.7944317 -2.5814724 -1.2008879 2.1285331 0.88143563 0.56721705 -0.6663912 -0.94377023 -0.8254711 -1.3288312 2.7117288 0.5855171 0.042247087 -0.43023098 -1.3741771 -0.7144121 -0.6536032 -2.5404603 -0.44323158 2.7917027 0.23715773 -0.97651064 3.460896 -0.7779778 -0.5169101 1.7833532 -0.8063975 0.5677271 1.7956383 0.56210214 -1.3466072 -0.32571906 0.029783133 0.25995916 1.7126426 3.6002023 -0.36136234 2.53027 -0.8679776 -0.7879396 -0.8111566 0.47271118 1.1669534 3.5729532 -0.34430775 -0.70196563 -0.26415193 -0.5874186 -2.2323592 -3.254336 -0.18865177 -0.17214015 1.2716079 2.863997 -0.2206403 0.17574184 0.12909363 2.0250385 0.91247153 3.559233 -1.3601906 2.0738082 -3.5641758 -2.2766347 -3.3773031 -0.81263655 1.023545 3.590284 0.22526054	N,N-dihydroxy-L-valine is an N,N-dihydroxy amino acid that is derived from L-valine. It is a N,N-dihydroxy-alpha-amino acid and a L-valine derivative. It is a conjugate acid of a N,N-dihydroxy-L-valinate.
86290201	4.0101423 5.1618643 3.1594594 -11.951389 2.758202 -7.718401 -4.025573 9.572282 -8.933544 4.8189063 8.249745 -13.881218 1.7987915 -6.279837 -4.249882 -7.8830433 -3.077132 8.3447895 -12.106249 -1.6622385 -9.5478945 -5.501385 0.6907559 -20.629883 -2.7785738 12.232261 1.1102016 12.676321 -9.31079 -9.008888 0.52122235 -8.9274845 -1.3263208 9.427237 9.7176285 8.447215 -8.10742 21.679815 -3.135381 13.492524 -4.935681 -14.692507 -0.24223132 -3.964486 -16.56784 -0.38929126 -4.7610707 5.16102 -1.5220873 10.04064 11.3050165 5.6136365 8.685478 9.463602 7.7954044 -11.112833 3.8408341 -3.8891416 0.35541216 -3.779388 -3.370042 -16.902533 1.6223491 18.964985 9.721729 1.608808 -1.1825243 -2.593156 6.251561 -3.1237836 -0.30739743 -2.1578245 -7.9177704 9.231598 -4.6849833 0.13985094 -1.23551 8.257217 1.4878286 2.1667023 -10.840056 -4.0395226 0.037820883 10.069515 3.9104252 -0.55535245 5.4297366 6.100442 17.152388 -8.554254 4.192876 11.311889 8.017155 -1.5595186 0.73380136 -1.6083909 2.8831396 -1.0360254 8.475621 11.220559 8.557533 7.3728437 -7.900442 -1.7473283 -15.267118 8.638571 2.9306653 1.2465937 4.988795 15.092779 -7.2884603 8.989671 -12.681581 -2.0018225 1.7830588 -0.90835655 -0.8966007 5.2881203 9.73587 14.028155 18.378395 5.348257 -10.733326 -1.8041524 4.701366 -21.648787 11.095642 16.833197 3.0036616 8.6883 18.621988 -11.261065 -6.649133 6.8141017 10.1364975 -3.6922886 7.3636856 5.0577745 21.43409 -1.5552571 -10.878923 1.7984811 0.29667547 8.344328 16.617332 -22.979355 -7.3565807 16.003756 -11.367416 3.1016402 4.5204372 0.23526877 -10.775189 3.866293 -8.208136 5.1129766 10.114072 15.808638 22.20946 -0.43595344 -16.388205 3.6093392 -8.799577 -12.508489 11.04549 0.22556746 8.961208 14.499461 -8.171031 11.839084 6.5426164 13.538494 -3.3434937 2.593778 -3.8101277 -2.1139984 20.713873 8.279989 -19.252691 -21.991966 4.0343466 2.131102 -7.3635197 3.2299795 11.163378 7.1084075 -4.5612655 2.2498953 8.667087 15.036853 4.3426337 21.144617 -5.0215263 -0.7218274 -2.9336627 1.5352049 1.9414271 11.510081 7.7570076 2.0264719 -12.324106 -1.6385465 5.722379 6.9042983 2.549733 -12.3850155 2.3031561 1.4300804 0.6500357 2.7480476 -7.8672185 -1.8200635 7.894108 -14.587114 0.99023515 -2.1349986 -12.410966 -3.965878 13.750313 -4.9273458 -5.438007 9.180268 -9.23988 7.871736 -29.03881 3.6225119 -7.1728005 0.94336027 -11.676522 11.150818 0.24186659 3.2171917 -10.145652 -8.671936 2.782804 1.7781187 19.16922 0.12670629 -6.0379915 3.0110846 -0.8221767 -4.509444 4.769151 -3.8975315 5.2902174 4.029849 4.8179216 -3.3389542 -7.1242743 10.628756 10.175193 -1.9491115 -3.0663047 3.066147 2.0308602 -3.77085 10.32008 -11.166313 -10.247034 -7.2229347 3.3633912 -9.357272 0.0655704 -6.6542335 9.516807 0.7734833 -0.06638038 -10.529601 12.370423 -5.2372847 -8.754555 -6.4051995 4.719227 5.66723 1.5675565 16.214367 -5.771187 -6.9147015 10.024016 -7.205885 -9.094468 -1.951657 -4.8823357 -4.8145924 13.325593 6.8398275 2.9681656 -3.0961027 9.324142 7.369885 14.862557 5.2712836 9.366874 -0.782483 4.9553723 -13.4497 9.163936 -0.7844572 7.2424784 8.9947	12-PAHSA(1-) is a long-chain fatty acid anion that is the conjugate base of 12-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 12-PAHSA.
151410	-1.0294826 4.6043296 -0.834879 -5.764611 2.0602274 -7.7809277 -3.4313285 4.6063843 -5.162676 1.6926925 3.6394527 -6.713694 -0.10750663 -0.37827662 -1.2821082 -2.9454782 -1.1372789 0.42538214 -8.02109 3.4432676 -6.4314775 -3.46031 -2.622587 -7.092444 -0.8204421 2.2865672 0.709635 3.4127874 -3.2910945 -5.6946464 -0.5221467 -2.7615852 1.8771812 3.4802675 1.2066618 4.169927 -0.5886091 4.3338084 0.18706927 6.0728292 -3.0221925 -0.73804706 -0.011619747 -1.3898841 -8.215163 -1.0316553 1.1394368 1.5737152 -2.7390628 4.74762 4.7021604 2.2630308 0.6730987 3.4296865 1.5154971 -2.0649807 2.07013 -1.674355 -1.9529877 -2.277755 -2.0355248 -2.6851559 5.209593 4.873682 -2.8768384 4.513289 1.2368243 1.1752958 -0.82092154 2.3426487 0.19959837 4.5204735 -5.196816 1.5221148 -3.2692842 -0.17567883 -2.4791558 2.4961355 1.5250051 6.334558 -4.842934 -3.256003 -0.09583656 3.9982128 1.8512968 -2.6865141 2.2447486 2.1341057 6.6383333 -0.3394671 -0.487215 -1.3964604 -1.113711 2.469456 -0.87060964 0.47442555 -0.45780325 -0.9294624 -4.623971 2.64974 1.3958697 2.392935 -3.6003513 -3.703477 0.37146962 -1.0965627 0.30094594 -0.93755364 0.96061265 3.5302749 -3.822892 -3.9889076 -6.1530023 -0.3635372 2.7634974 -3.3145747 3.6746285 3.388345 2.5258915 5.568437 2.2317865 0.3562568 -6.7690067 -0.34505564 4.752011 -6.777829 6.0711036 8.622023 0.42240548 0.6430228 9.451991 0.09505438 -4.943956 4.922412 5.9242535 -0.32586104 -2.7161999 -2.4096568 7.890626 -0.020818204 -1.818577 -0.30751246 2.0367224 5.608949 10.472014 -9.260723 -2.738149 5.175539 -7.1526933 1.8896657 6.754282 -2.9060316 -6.6340156 2.4271638 -2.539459 2.0215247 6.5661573 3.3024135 5.160518 -4.097646 -5.6783805 -0.13663259 -4.079366 -5.486666 3.6601214 -4.5293717 11.047959 3.6363142 -2.688058 -0.39906472 -1.0715216 2.558116 3.4723146 -0.35685652 1.0915592 -4.1347976 11.044349 4.169741 -10.698669 -9.81299 7.1359143 -1.4901625 -5.694578 0.4803477 6.8785644 4.369709 -3.7121432 0.6630832 2.3159378 3.5093207 7.6672835 4.103453 0.7135885 -5.0153136 -4.325682 1.0147552 1.4953746 3.4793985 1.4274417 -1.9537859 -4.532593 -6.5219383 1.9204602 2.927481 0.86506 -2.081394 3.0526962 0.77006286 4.743893 3.3097286 0.019702807 3.5335214 1.4821733 -1.0152929 2.9557836 2.071086 -6.6093073 0.494558 3.1905656 -1.683017 0.09452907 -0.98347795 -4.7005706 1.7408856 -10.7739105 0.6182314 -0.87247723 0.033784077 -4.6408296 2.7006054 0.19488432 5.7629867 -3.992341 -2.4935775 0.2495727 1.8870373 2.9445245 -0.18271391 0.10467815 0.4023616 1.2256762 -1.620514 -0.70999265 0.21242787 1.5284876 -3.6555226 0.5418457 -1.683891 -4.5546556 3.3620024 4.9338336 4.427341 0.16099563 2.0003796 -3.462608 0.11289121 6.3093414 -6.117796 0.99871945 -2.5900679 0.17574489 -4.7360077 -2.7136028 0.29412657 0.61655337 -0.954183 2.5071228 1.6233715 4.557365 -0.33626807 -2.0995696 -0.09510416 2.7608685 5.0737486 8.111102 -1.2089273 -0.14168927 1.4979315 -1.3213618 -1.3529465 -5.7450128 -4.8992224 -2.5857756 3.4192345 6.9017487 -1.7223825 3.4354813 0.97429967 4.146959 -0.8996094 7.700442 -0.51372576 5.410984 -2.797427 0.106761895 -5.8585525 2.216279 0.6971567 2.3719854 4.222169	Lys-Phe is a dipeptide formed from L-lysine and L-phenylalanine residues. It has a role as a metabolite. It derives from a L-lysine and a L-phenylalanine.
129626660	3.2078722 6.2569194 3.0665576 -5.0437026 -1.7757826 -6.6237307 -3.8537886 2.9035108 -5.5154786 7.6227098 8.790904 -5.7663507 1.6201524 0.90401524 1.3167037 -5.053154 3.4949234 4.569167 -11.197567 2.6720269 -2.6624835 -4.037354 -3.5349736 -9.775536 -5.022623 7.17199 2.2854235 11.3963 -3.2252614 -6.3082333 -0.50025827 -6.0915027 -1.8648226 5.263678 13.160716 4.972513 -1.9390662 10.764767 -1.3881718 4.9539914 -0.85544056 -7.601893 -0.37220046 -0.7798351 -7.959587 2.8430994 -0.5452371 2.641018 -2.5494106 6.2178135 7.5554247 2.9153347 7.910988 5.404605 4.756408 -5.600365 -1.0073159 0.32718372 -0.12693822 -3.4143765 0.31573415 -8.261771 -1.494858 10.31906 2.192254 -0.15993705 2.2498925 -0.013869874 4.6497035 -9.355643 2.928241 -0.84102935 -4.5869083 2.1522748 -1.5909375 1.4836988 -4.1881733 8.478627 1.8332281 1.2801604 -4.7355256 -1.598867 1.6118187 7.1346903 2.049596 0.04645405 0.71313405 1.7641828 8.154536 -7.478034 1.4361106 4.62059 7.0310216 -2.2989914 -2.8851295 -2.0005305 0.5749202 1.0791804 2.1922088 2.4183154 4.311556 1.444437 -6.6541944 -1.0544394 -5.9936857 5.4870853 0.7004313 0.07167655 4.9977403 6.7591166 -5.031864 2.7994685 -9.006826 -4.046128 1.7585591 -0.037187636 -5.3074207 4.7217755 6.868071 9.922509 13.5446005 1.5461053 -0.67323256 -0.030431032 7.393965 -18.447105 9.525795 11.637739 -5.2417703 9.236341 9.46249 -7.0380816 -4.89559 4.117973 9.557192 -2.1355283 5.074058 0.41253936 12.839814 4.724326 -3.9836626 0.31499404 3.2397823 6.280714 10.759248 -13.034192 -4.0489717 11.282204 -8.895712 -0.25314125 1.6460792 -0.79792225 -10.265778 0.97991604 -2.8055875 3.2776961 3.9855475 8.343004 14.847689 -3.2372332 -13.253639 4.4307885 -3.0019295 -6.183026 8.104746 -0.66307545 5.97883 10.184191 -5.0657196 5.837144 1.8035598 6.5322247 0.74103516 1.7302567 -1.3508669 0.8065448 11.532747 4.462654 -6.0644016 -5.330668 -0.16782805 2.6705127 -5.3974123 0.55232155 6.0514035 1.754162 -1.9105653 -1.7601857 4.1434956 5.961817 2.9476073 10.467974 -0.7166487 0.7032175 0.23857263 6.365684 4.3921227 4.4412904 5.0438414 2.4260044 -2.6546106 0.40295437 3.894123 3.9968054 4.3926234 -5.9411235 0.47592008 -3.6447048 0.9713566 -0.8507395 -2.7458186 1.0733968 4.0085306 -10.062303 2.2317915 -2.8233974 -1.1572602 -5.1060505 6.358717 -4.5392504 -3.2586515 6.893479 -5.638486 5.4117746 -14.971149 1.8182713 -7.6038337 -0.78669035 -4.2365346 4.903631 3.4605935 0.95821106 -1.8022046 -3.378074 1.5872872 -0.14043456 11.827841 -2.7083752 -7.791288 -4.6884494 -1.4986473 -2.9305727 -0.01704137 -3.1654935 2.451431 4.052482 -0.82045484 -0.90088576 -4.2822247 9.209844 9.3990345 1.3675711 -1.9461765 2.9334867 4.747032 -2.6855216 8.857006 -6.471081 -9.167789 -5.1909547 2.2447991 -6.3914866 -1.5853891 -2.964891 2.631655 1.0296285 6.0856957 -3.5647793 8.717358 -3.0607018 -5.998055 -0.77313143 2.3302855 2.372617 2.050957 13.349279 0.06470397 -1.59477 5.8100834 -4.336601 -6.106156 3.7926643 -2.957618 -1.1364208 7.8470607 3.626142 -0.55785227 -4.09953 8.716662 7.070455 5.599938 0.9719127 6.7174597 -0.49647897 4.387327 -4.068239 3.3377545 0.76810086 3.1569474 3.3586063	8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion. It derives from an 8,9-EET(1-). It is a conjugate base of an 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid.
8730	-2.221319 1.0344024 0.0015745461 -11.084103 -0.5273733 -9.455402 -0.9792669 5.42803 -2.8872304 -1.2526946 7.2092533 -10.259909 -0.58141327 8.980473 5.425675 -3.0822906 2.330504 -0.4461536 -14.236828 10.010612 -8.188398 -10.466751 -6.0019946 -7.572795 2.8176134 2.2593517 -0.2484255 5.0315924 -1.5800558 -2.3065488 2.9470842 -2.5004115 4.892423 1.335149 -0.63314897 5.0194755 0.46028733 2.9201097 1.7486484 2.5481758 -5.377959 -3.2661827 -4.5017157 -6.5670958 5.013536 1.2891768 8.11278 -4.9316998 -2.732045 8.517934 8.755058 3.13941 2.1569064 8.975665 0.48955142 3.740706 -1.1119479 -0.39765975 -4.1726584 -2.329395 -1.774555 -4.393832 -0.3331539 1.7613498 -3.0487764 4.9285283 3.653988 -0.6428692 -3.454873 8.279978 4.9441676 -2.1718357 -6.7175746 -2.5364814 -8.891806 -4.4895973 -2.9283264 4.758284 9.10908 7.9611216 -4.740786 -1.8232502 -2.012267 -1.9697089 5.669819 -2.159145 1.7619423 2.0624807 9.187895 1.7392744 -3.5883615 -3.5599988 -3.595616 1.8315145 0.96559733 4.773402 3.9534268 1.9843494 -6.6880608 4.259318 7.7371283 -5.297626 -8.644926 -4.3905644 -0.4506228 -2.0062172 0.470797 -0.49764878 1.2987784 -0.50735235 -2.294153 -2.6936762 -4.5297356 3.2233176 4.0020895 -3.522831 4.389612 1.8184347 3.199073 6.829447 4.8197637 -3.0449228 -7.4802604 -0.028272226 6.279489 -5.1947546 5.626078 5.7794633 -4.8355937 -2.6092265 8.907569 1.4858792 -11.900461 5.672114 12.731935 7.26681 -2.4146433 -6.5285263 9.590647 3.5745625 -4.7297754 -0.94901985 -2.7657957 3.568453 13.132543 -14.220428 -0.60392565 3.557652 -5.2650485 2.0061784 6.6731076 -3.1305308 -13.86391 1.8188963 -3.135233 2.4728472 12.2225685 2.102362 -3.851646 -3.6276095 -2.1404781 0.90883875 -4.0282345 -4.805438 8.563968 -8.810996 13.626885 4.7942524 -0.022907373 -3.0605142 0.14140692 2.1752179 9.175146 -5.731183 0.8876706 -2.6619518 10.184104 0.70930076 -9.326299 -1.3215275 6.4763103 -1.3929386 -6.927525 -1.9916945 5.5916343 -1.5921096 -5.5719905 8.743696 1.0834799 1.556882 6.0899115 0.37136662 1.0139885 -1.8722724 -8.639631 -3.8008056 -0.9276645 -1.3733038 -0.21387692 -3.294437 -2.5168455 -12.320569 3.789828 1.2639421 -3.9896626 -3.4474273 -1.817472 0.826228 2.646024 3.1930392 -1.9682814 8.341196 2.1021438 7.8947725 5.8632436 -0.50365025 -6.9712257 6.158955 1.0707127 -0.20477898 3.9525642 -2.431783 -8.989902 4.056304 -9.364909 -2.4319746 7.755937 -2.5966809 1.6398329 -3.3624284 3.0943747 11.745669 -0.82445526 -4.692217 -1.5467405e-05 -0.24574396 -1.5803906 0.6541014 -0.93916166 1.4222723 2.1468475 -4.4506273 -4.197048 -1.6747901 7.039796 -1.4557726 3.2656085 -0.7381396 -5.8323517 2.5828202 -0.29493845 9.839446 6.2969785 1.7554235 -10.286453 -2.6894875 4.62706 -10.3048315 10.202457 -3.5396712 -3.3322484 -7.5307407 3.5426948 0.52841955 -3.467144 1.4762479 5.4179144 3.8394942 4.873634 1.8203804 5.9137664 -1.6118757 1.3173621 10.248629 12.805835 -4.764342 2.182854 3.222156 -0.20835902 -0.29333413 -9.560471 -6.3688173 -10.754708 5.581718 10.368645 -4.812739 5.901925 2.5803497 6.2698574 -0.770144 6.95397 -3.232535 7.090925 -5.4028754 0.769571 -6.638412 1.1916349 1.769364 6.707659 4.7924504	D-thyroxine is the D-enantiomer of thyroxine. It is a thyroxine and a D-tyrosine derivative. It is an enantiomer of a L-thyroxine.
442408	2.4014492 4.028522 -0.06317371 -2.0964603 -4.5723543 -5.453053 -3.328638 -0.35603148 6.2454343 4.523183 3.3227906 -3.4300768 -2.60726 8.431587 1.7158717 -0.6226462 8.248272 -2.0716383 -11.862006 4.38711 -0.3158204 -11.177668 -7.8939757 0.7783726 -4.9798064 0.8513112 -0.2729471 7.0918856 0.9994043 -5.542023 2.7978008 -1.9458225 0.13714063 4.9377203 8.771716 -0.66072476 -1.4171181 5.818872 -2.5796854 -1.9108411 -5.3593187 3.563927 7.273414 -3.8016126 -0.34371024 -2.2241335 -0.8017094 0.61471385 -2.4515407 5.7389235 5.56412 -5.378139 3.9180672 0.68774474 3.4969988 5.2044578 -3.638654 5.07987 -2.2421563 0.13488995 5.055295 -4.372473 -2.7893453 9.884136 -2.818093 -2.080129 3.6358914 5.693117 0.013874102 -3.7236068 -2.6324859 0.61180246 -5.869295 -0.025466084 2.560852 -1.9905903 -3.904683 9.444388 3.1654494 5.877213 -2.8624804 -1.7239588 0.84684265 5.409195 0.4000411 -3.0821674 4.938615 -2.1331022 8.11862 -3.4838703 1.8281459 0.4153381 -2.3572185 -0.24453743 -2.9182286 2.4238622 2.6482615 3.8782563 -3.5227706 -2.178179 2.8356206 -5.823255 -7.4593625 0.42791843 7.4514594 3.743952 -0.23180862 -4.8815203 -1.975483 4.4742336 -3.9766943 3.389867 2.6045325 -2.9726827 10.100388 -4.5464883 -0.86971235 -0.4940961 5.1986866 6.3992376 2.6270604 1.2602785 -5.423048 -1.6933662 5.614664 -10.612681 7.104136 3.4029644 -2.94346 6.3641186 0.8683423 2.626379 -8.562535 5.268447 12.997948 3.6860006 3.9501734 0.91622436 8.6784725 8.586893 -2.7056103 -0.25139374 0.05732709 0.8853513 5.5926495 -5.6654205 -6.27842 5.540414 -5.8335366 -1.4746319 0.05037193 1.0101342 -7.5925946 2.4207869 2.0854015 0.23934 7.1850452 4.3150945 5.7561255 -3.9428027 -5.423751 0.5797106 -4.367861 -1.6010531 -2.4993742 0.01956632 13.095323 3.962703 -8.1291485 -3.12443 2.997058 5.665855 2.9397378 -0.85094255 -3.806583 -2.1647305 3.7041283 5.422092 -1.592112 2.296916 -4.6443896 1.815232 -7.884921 -0.3422145 1.328396 -1.0732379 -3.280468 1.5696368 1.4757522 -0.5213669 4.8497357 2.7745159 -0.41118932 -0.22284219 3.3688312 1.0328004 5.0058975 -0.9894201 1.5774689 2.4383745 1.026333 -0.412867 1.4309254 7.735864 3.1872685 0.8531579 4.271417 -1.4467185 2.978879 4.6977954 2.0757003 0.5245069 -3.597273 -5.246974 0.029030269 2.5971808 -0.14957538 0.64927244 1.4717218 0.2582578 0.6424862 -6.181061 -2.5005922 3.0149465 -2.8852649 -6.544182 -2.2147455 0.7331138 3.3275452 1.4754727 1.8831327 2.7996624 3.4372115 -0.7109206 -0.6954507 0.9396888 2.5499785 0.45948622 -5.001124 -6.8486533 -3.119011 -1.0735953 -6.083092 2.486586 -0.1487132 -2.7892463 -0.03399516 0.881348 -3.5386715 -4.968811 2.719837 1.5586624 -3.165735 2.8098834 1.9314842 4.299864 1.2273045 -4.1652665 -0.25666448 1.1431383 -6.1339846 -1.5671942 -1.6604877 1.1387424 -1.7811798 -3.7193997 2.1758518 0.16651122 2.8588667 -1.2598215 1.6847327 -1.2112651 -2.221594 4.641491 7.2573433 2.4921248 0.69256043 3.4884033 -0.64131474 0.35888118 -5.8722715 -4.0958433 -0.9769889 3.2054865 2.6074362 -5.923752 -6.921609 -0.7738352 7.2434807 3.8951485 2.331389 -3.1623378 13.044541 2.1211512 -2.288339 -11.094703 2.6991525 -2.1935678 2.923859 6.543781	Deoxynivalenol is a trichothecene mycotoxin produced by Fusarium to which wheat, barley, maize (corn) and their products are susceptible to contamination. It has a role as a mycotoxin. It is a trichothecene, a cyclic ketone, a secondary alpha-hydroxy ketone, a primary alcohol, an enone and a triol.
46931115	2.35191 2.9956667 1.3786075 -1.8897647 -1.7638043 -3.0626194 -1.3164802 1.6077753 -0.687638 2.4510047 4.046149 -1.3245189 0.68280363 -0.8328051 0.02436763 -2.223143 -1.0902348 -0.19102028 -1.6926793 1.6655912 -3.1686366 -2.7688265 -1.9797205 -2.6349697 -2.469084 0.8847163 0.7309508 1.7798755 -0.9373584 -2.626812 -2.8262439 -2.868641 0.46438462 1.2153642 2.1530495 1.6565982 -0.41225547 2.8855422 0.37996805 3.2735193 -2.120699 -2.4362535 0.6418407 0.80500156 -0.8087349 2.1888745 1.6315062 -1.346993 -2.8925 -0.8818171 4.0535593 -0.7567539 2.08597 3.0107071 1.9217025 -0.5798635 1.0190384 -0.890322 -1.6393154 0.38259912 1.4617662 -0.7605361 -0.591827 0.057900533 0.5734804 1.3772467 2.1327696 0.5478837 1.0210669 -1.9855003 1.2681253 -0.32712823 -1.0141872 -0.7772784 -2.0853434 -1.574233 -1.0185946 0.5429648 1.7821984 -0.43823788 -1.2306542 -3.5251896 -1.4989291 0.20808579 1.2854924 -1.5717504 -1.5035778 2.1365356 0.22326177 1.0341071 -0.35163316 1.3339825 0.024950288 0.38414496 -1.9483148 0.81262124 1.8727107 -1.8751312 -0.8694216 0.13982047 1.3374896 -0.029503703 -1.0196682 -1.5638626 -2.886434 -0.47355986 0.23540737 -1.8676094 2.00351 0.5175983 -2.4053538 -0.018781416 -1.3129308 0.2304025 0.6703042 0.38957894 -1.7072642 -1.0899682 0.8990579 1.6183792 3.4136896 -1.4195933 -1.468651 -2.263377 1.32441 -1.9803692 1.8436953 2.7170732 -0.09000431 0.2216924 0.2714654 -3.1235976 -1.8025289 0.9816075 -0.100606084 1.3108145 1.8775005 -2.8650997 4.0039954 -0.21388584 1.4911911 0.50102454 -0.219212 2.6145723 3.2292242 -2.0241387 0.018578991 4.016642 0.8320037 0.18495452 0.12680712 -0.37376615 -1.7407949 -2.0157106 0.88115704 0.73072326 1.5844057 1.0409248 0.73039407 0.9076116 -3.4182546 1.5653874 -0.98070157 -0.615497 0.6769395 -3.144323 2.12375 2.2597897 -2.8301985 0.29817957 0.9850908 1.5158782 0.84272784 -0.75986993 1.6811845 -0.3266558 3.8714247 2.175909 0.68314695 -0.8957047 1.4911696 0.0656336 -2.3567278 -0.5171559 -0.47908998 0.3601545 -2.910129 1.52065 0.771221 1.4023571 2.5353422 4.1080217 -0.582242 -0.3273735 -3.9906454 0.755453 2.146953 0.28208905 0.121996745 -0.60400534 -3.211381 -0.84541297 2.1446881 2.5870903 -0.16632414 -1.4004213 1.5180221 -0.49745125 1.3295513 1.8502327 -1.4359562 0.82967526 0.2802425 -0.10913965 2.3070343 -2.2662005 -1.1955512 -1.7302146 0.4532866 1.1990037 0.7458507 0.6418721 -1.6623023 0.70996827 -2.5318894 -1.0298487 3.0528274 -1.8032204 -0.76611894 -1.2453877 0.14740139 1.9029486 0.20702139 0.1459809 1.7094691 -0.3949205 0.2861044 -0.124808416 0.5058358 0.2981796 2.459511 -1.785354 -1.7518039 -0.19523814 1.3062205 -0.4792332 1.6490774 1.5577418 -2.1432598 1.2133899 1.5307817 1.9516436 1.4526211 -0.35088396 -1.7246106 -1.3722372 2.8810918 -2.405474 0.18521407 -3.3365998 2.1852393 -1.4250296 0.5820193 -0.4787315 -0.8542941 0.22058901 0.55225134 0.5067917 2.7305572 0.23750776 -0.700584 1.4845808 4.1984873 3.8600323 2.6672876 -0.4243979 3.0526683 -0.58558184 -0.56924236 -1.296581 -2.2635868 -0.011712521 -2.0568395 -0.37245917 2.4975708 -0.5747992 0.24937305 -0.38353217 0.6531327 0.6505303 5.480675 1.3974042 0.68892187 -1.8017272 2.0880044 -0.54885614 -0.30641755 0.46431848 2.6794834 0.5664962	3-(dioxido-lambda(5)-azanylidene)propanoate(2-) is dianion of 3-aci-nitropropanoic acid arising from deprotonation of carboxy and nitro groups; major species at pH 7.3. It is a conjugate base of a 3-aci-nitropropanoic acid.
9548778	1.124145 9.783926 -5.3436794 -0.5762755 1.9863969 -4.1105857 -10.004795 1.9490035 -3.7052255 3.2534997 6.324074 -8.46503 2.179143 18.472218 4.069572 -0.7438372 4.686992 2.606053 -10.179844 6.8196726 -8.178451 -1.4266478 -0.054824293 -5.415009 -2.295917 1.7794251 -3.711988 8.427968 -1.256487 -2.4578779 -1.1952732 0.32134056 5.844923 7.690474 3.6496031 4.058104 3.0332909 2.6621015 1.1447266 -4.028641 -0.95335144 2.130613 1.8072318 -6.7254734 -0.4895924 -3.6507592 9.789389 -5.2396393 -1.0923225 3.3490863 5.3420863 -2.6372907 2.6088557 3.0802493 -1.2519834 0.2207335 -3.8845432 -5.109018 -6.4153843 0.96672904 -1.7513735 -0.2567624 -2.217185 1.6289935 0.042421803 -1.5147152 -2.9412954 5.357235 -1.4938093 0.25562346 1.0822834 3.4912279 -1.1922437 -3.6392345 0.7721748 -1.0865964 -3.319388 9.928903 10.415063 6.3361387 3.5686462 -6.80309 3.1425228 1.9542227 -1.123531 -1.449361 1.6156777 -1.8061073 9.864277 -7.1567345 -1.1358769 -8.72381 -1.9061882 -1.4783546 1.3450282 4.4960084 -1.6148878 -1.6033334 -6.1561294 0.823754 -3.084059 -10.02708 -6.814351 -2.3134184 7.6356235 -0.17327887 1.0817282 -4.6385713 -0.6707654 5.450424 -5.0320845 -3.8769042 -2.7480466 -4.727302 10.693509 -4.320911 4.972657 -2.1713703 2.59441 8.124568 3.6537206 -1.5600653 -9.298525 -4.4762244 11.657858 -5.995662 9.696009 5.6044354 -0.88084126 6.7946978 4.725881 0.8777638 -12.488262 -0.60466546 11.565922 4.97642 -0.19173822 -1.7819227 3.2453516 9.04769 -4.5843763 -2.7639399 0.40369123 7.9777884 4.6846166 -1.1835268 -3.708432 2.2387471 -7.3454704 3.3819728 5.648105 -3.798025 -16.332975 0.43399844 -3.5229342 -3.025207 5.9093633 1.2252645 -0.19193918 -10.315041 1.683595 -1.4634143 -8.197673 -3.3103929 3.407141 -4.5172486 5.6851153 2.082149 0.7209757 -1.812306 -3.230283 -5.0097485 5.405781 -3.4295888 4.9299273 -3.4333396 0.7199421 -1.003397 0.33467552 6.412902 7.5837345 -0.48461646 -3.7773798 -3.0182855 8.622803 -3.8810072 -7.434956 3.4889379 -0.79640776 -1.4912997 11.304135 -0.8965095 -0.6619311 -5.051082 -6.5783606 -1.0054789 3.4713142 -3.2321267 -2.4617956 -2.7145236 6.187308 -8.348006 3.6663032 1.5799562 2.810286 6.341199 -0.34636465 -5.217539 7.2059083 3.8756444 -2.2166326 11.389662 3.261361 3.522396 9.354316 4.1102595 1.050586 3.5903797 -3.4193134 -2.3772056 4.319584 -16.851759 -7.052243 -4.8433175 -7.145338 -1.0650842 7.7733693 -7.871461 3.999598 -6.870745 0.92110413 8.221613 6.005058 -6.0443993 -1.5646946 1.8363968 0.73881054 2.392773 6.6485143 -2.3531039 1.7083266 -10.794472 -5.837101 1.4889652 -4.5742083 -3.2899761 6.4334636 2.0224898 -0.28460118 1.855005 2.1805873 6.05752 6.8154473 1.5041885 -4.7496347 2.664772 5.530844 -4.3630943 1.5661907 -8.06552 -3.6795568 -1.2975838 -10.028849 7.072112 -13.918867 -1.4112635 -3.6632 -1.4488547 1.0940716 5.930577 0.96038157 1.4734768 -0.75556314 9.816059 10.442064 -7.0210214 6.629863 4.0374846 -0.4432805 -4.898464 -8.122559 -9.758488 -2.7105143 8.179989 3.0818396 -5.409487 -0.61322373 -2.2253006 5.537551 -2.1185524 -3.207175 0.024022669 7.9056797 -3.12965 0.8252926 -4.7297807 2.225269 0.56287 -2.2411652 3.29341	Bacteriochlorin is a tetrapyrrole fundamental parent that consists of two pyrrole and two reduced pyrrole units connected by methine linkages, where the two reduced pyrroles are located diagonally opposite one another. It is a tetrapyrrole fundamental parent and a member of bacteriochlorins.
3637398	-2.3365834 6.0608597 -1.8382756 -2.6010375 2.1362684 -5.663531 -8.62929 1.6800077 -4.8562984 3.579449 6.356888 -2.5146213 -0.69632137 5.640365 0.74973637 -0.5449009 4.753402 -1.3924613 -7.738444 5.2921276 -9.400179 -1.2665911 2.1102781 -6.979954 -1.1947669 -1.2827966 1.1782013 4.7711225 0.7817353 -3.8846722 -3.859992 -0.43045068 3.319961 4.6421757 -1.8518866 4.9078836 7.955263 2.4729757 -1.1238096 1.3969347 -5.282586 1.1885337 2.3015065 -3.0194726 -4.2938647 -2.9536817 7.413237 -4.732734 -1.7091032 1.2999245 8.046769 3.904357 5.2013545 0.9039559 -2.1099086 0.6288856 -0.30718577 -5.736568 -5.9661922 -0.53511244 3.6989005 1.4845896 -0.058927 -0.52154654 -0.55872536 3.6375844 1.3871645 0.5575812 0.49228185 2.0161476 -1.0961286 4.5809846 -1.6850512 1.027279 -4.4482737 -1.3792073 -1.8871053 2.6423159 7.410789 3.2273812 5.2762427 -3.7683558 0.44417793 -0.496072 0.29019403 -3.9246519 0.7654316 -0.48293206 7.434709 0.7974392 -4.97454 -9.185685 0.10778932 2.38976 0.59867954 1.8509238 3.2075732 -1.3515317 -7.6981087 2.1905062 -0.40494367 -2.6915236 -1.5784316 -2.2780979 -0.29633665 2.2708132 -0.40424502 -1.9254569 1.8870264 3.3249223 -5.161051 -3.6627889 -2.4202356 -2.7484643 2.1925201 -4.4954147 -0.04124199 1.8142524 0.20822787 3.9906383 4.1698294 -5.6851625 -5.5319734 -3.2232664 5.6592703 -5.694364 6.996394 6.7726374 0.8918326 2.3647215 6.2849145 -1.832606 -9.646408 4.8374014 5.240782 5.2414103 -2.6406016 -7.6049557 0.43044165 3.2646804 -0.68409634 0.44087383 2.3048081 6.1392574 10.257095 -9.501492 -2.7537258 3.6600556 -5.370542 2.5661073 6.5238943 -7.6710386 -7.66531 3.6919277 -1.4241159 -2.6037593 3.6894727 0.69396347 0.17706738 -5.7796493 0.14911015 -1.5390692 -4.267014 -0.8498709 1.6950397 -4.028197 10.451639 1.015103 -4.4820757 -4.1454988 -2.278604 -2.9973407 8.897668 -0.7696222 8.163933 -6.6184444 6.0761166 0.46213096 -4.535431 1.0395771 11.39512 1.1537042 -3.4157438 -1.414777 5.537807 0.4628076 -9.016196 2.9535058 0.50086606 2.3393574 11.193312 -0.6548654 -0.63244057 -5.5911136 -4.872502 -2.543734 3.209835 -0.7527709 -2.4772797 1.3071042 0.8221718 -6.689903 1.2477939 3.2089245 -1.007087 2.3993988 -0.7537142 -3.125875 7.1925926 4.2670245 -3.4832492 7.3731537 1.3361536 4.13521 7.6625805 2.1300657 -5.547617 3.106877 -4.2227135 -2.9560843 5.178636 -7.219886 -8.337756 -5.454931 -7.0612245 -0.070104346 5.7497597 -1.388236 2.1659038 -2.4925082 2.0320249 12.96485 2.1958337 -3.0399253 -1.5737131 2.0754242 -2.9387062 1.7386239 2.6978967 -0.71816623 1.4909863 -2.94725 -2.9129918 3.8974247 -0.60840374 -2.4746182 6.0793357 2.6962144 -7.041086 2.5971932 2.653833 9.116552 8.144313 -1.3856936 -8.593714 0.87291706 4.380775 -5.649035 2.1577373 -5.8042407 -1.995896 0.3132322 -4.4857545 1.7706995 -7.3287406 -3.0519238 -0.9582711 1.5484853 1.835423 3.5561004 4.162315 -0.6849533 5.2336473 7.879097 12.745507 -6.371951 3.8204823 4.2570186 -0.3100651 -1.1756673 -9.102948 -5.3104157 -7.4416356 6.3460493 4.4069586 -1.4553299 2.057763 -5.3635015 1.4996358 0.15823899 5.151797 3.0465138 6.6308146 -3.2665277 3.332145 -6.3947353 0.5287749 5.3328958 1.426649 4.399699	Flufenamate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of flufenamic acid. It has a role as an antipyretic, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It derives from a diphenylamine, an anthranilic acid and a (trifluoromethyl)benzene. It is a conjugate base of a flufenamic acid.
54674038	-0.080424726 14.027324 -6.4508905 -10.80322 8.288573 -9.550459 -12.792381 10.653391 -12.698417 14.391469 12.268909 -12.437166 0.8629177 4.723136 9.585456 -10.626255 2.9835167 1.5350906 -22.256723 7.349238 -14.43765 -13.641123 -5.658658 -17.319029 0.028261885 8.174239 1.8828518 15.86187 -5.649921 -19.863222 -1.3349367 -5.660535 0.8558908 13.535486 5.854761 9.488097 -1.364612 21.952015 -2.0620413 4.40256 -7.716424 -1.1410588 2.9376621 -10.715476 -10.375024 -1.6286948 9.7670145 -5.6181893 -6.579062 12.351984 16.886347 -1.5470155 14.57242 6.1961665 4.960205 -4.7531834 0.86676645 -8.240101 -5.7472816 -5.3866806 4.5865 -5.056751 4.436449 5.4583664 -1.6755322 3.482757 5.4342127 -3.8609781 -1.2217033 4.6933203 0.42081502 3.864883 -10.864308 7.684572 -5.7243886 -3.5467906 -7.5495086 6.516631 11.47964 8.632099 -3.9252648 -10.823716 -3.851895 3.0341275 5.1014214 -4.9647465 3.174928 3.4510605 19.466072 -3.6332593 -1.4786983 -0.76104206 1.9112318 3.6838458 1.3676134 -0.33468938 3.0802588 -5.7819996 -3.9349456 3.1998208 -3.2042615 -1.5670111 -7.7105646 -4.811444 1.0943209 3.142374 1.2586726 -11.7046175 2.2865677 15.5560875 -18.569584 -3.4078488 -17.91785 -0.20291534 10.117736 -1.7008171 4.4594417 5.57757 -4.338245 16.047817 12.324353 -4.668893 -10.408266 -2.0797126 13.457597 -23.317429 18.08704 15.750568 -0.45056883 14.7872095 20.961657 -5.901543 -13.687306 11.441865 9.456126 5.782052 -3.9607432 -5.723851 15.001011 6.9103765 -6.8519163 -0.37059188 1.8701808 9.647225 18.968866 -18.847057 -2.422061 10.967708 -17.488905 4.3508677 15.448959 -9.786553 -13.8518715 5.8143845 -10.192345 -1.8321352 13.324814 7.8371344 14.869581 -11.651499 -11.54453 -2.9005396 -14.109304 -7.556968 19.413982 -7.843554 16.69212 14.389288 -16.074713 2.4630318 6.5803323 6.4097934 8.100971 0.29334688 6.9663353 -9.802128 19.764124 7.296537 -21.03006 -10.956454 14.388914 2.3547428 -13.076123 -3.600708 10.966084 6.5986633 -15.221477 10.15008 -1.9270688 5.9203334 14.928669 7.6800356 -2.6683707 -0.49910378 -9.914693 -5.6733537 7.3979506 9.209214 2.653242 2.337354 -8.609497 -18.86307 3.711059 8.994428 0.43471667 -2.3554373 1.5230601 0.11078662 4.6886 7.9643846 -9.43398 11.935312 8.409611 -7.121141 10.315869 4.6763806 -11.635406 5.631606 2.4286659 -4.2712135 5.295907 -4.206036 -15.517137 -1.0944059 -18.814938 0.6647837 8.317906 0.49187574 2.3436308 -2.3692517 3.2703865 15.795996 -5.929952 -12.908692 -0.24805373 7.572627 4.6646247 0.3180858 0.3096679 -3.9559414 6.1822844 -1.3726479 -1.1380007 -1.1193697 -3.482966 -6.1336727 10.838426 -1.6206185 -10.631983 8.521347 10.334942 8.688373 11.116652 1.8850358 -7.893581 -2.1687984 13.051272 -9.701657 -0.8238881 -15.74475 3.324884 -10.236257 -8.751504 0.6672131 -0.06565061 -1.3618212 -0.07499842 1.4103917 7.070042 2.5925977 -3.4833531 -0.72397 8.717083 9.970361 20.704187 -5.1466403 -0.98874366 2.3370278 4.752144 -1.9538748 -13.168193 -9.788383 -4.2546425 8.27731 15.280654 -2.4355803 7.446935 -1.1499796 10.991502 1.3061978 8.853681 4.1212626 13.725991 -1.8745792 8.585136 -13.873101 9.284629 6.1473904 5.8313823 10.731696	4-(21-amino-4,9,12-trioxo-16,19-dioxa-5,8,13-triazahenicos-1-yloxy)-malachite green cation is an iminium ion consisting of malachite green cation, substituted at the para position of the otherwise unsubstituted phenyl group with a diethylene glycol diamine linker, the terminal amino group of which may form part of a fluorogen activating protein (FAP). It has a role as a fluorogen. It derives from a malachite green cation.
70678717	-3.4889073 5.7947135 1.2103342 -0.028395504 -0.025799733 -21.543728 2.501317 0.41739804 10.899708 4.292178 0.8833058 -5.570961 -8.43528 4.517668 5.367074 -3.436206 3.3570728 -7.744393 -21.844332 10.988743 -7.4587183 -14.193144 -9.240984 -5.8520374 -6.8693037 1.2208042 2.2201827 6.099129 -1.1979047 -5.0252323 0.26676315 -1.0097291 3.1033263 10.317455 13.480399 2.7821746 -4.98882 9.865434 2.4972246 0.40672565 -9.539556 5.4889297 -0.5165762 1.8943183 -4.6628537 -0.14612226 0.7596269 4.160407 -3.027977 19.327452 6.6650724 -0.92640316 9.985635 3.981373 13.005067 2.3395398 -5.573024 9.342747 -3.4811451 -2.9594455 6.024999 -6.4159837 1.0640694 4.885542 -9.291286 1.7181263 5.401295 4.0969014 0.7572278 -5.281804 2.954913 3.0724308 -9.594082 2.7662942 -0.9913478 -7.8327627 -17.498583 11.257626 2.0533254 5.374001 -7.7090816 -8.696662 -5.4016933 4.5145483 4.936544 -3.818373 4.097277 3.771686 7.5380945 -2.1698823 -1.5745739 -0.8205107 -2.415474 6.0761533 -2.0932853 -3.348836 10.707004 0.009332262 -0.50300485 -2.952245 5.8150344 -0.99426186 -13.770693 0.3220323 7.9015527 2.947338 -3.5579424 -1.1871305 1.5190916 4.566117 -10.220026 4.6322637 3.0515864 -2.1664684 11.723653 -7.7470913 -2.0800898 7.0644054 8.060784 9.783917 8.856554 2.2985067 -10.251836 -6.9479256 7.6990576 -16.087076 17.015184 6.991222 -11.310559 7.847367 0.9656571 3.5018792 -11.122471 15.631421 18.701029 3.3532772 6.284844 -3.4426503 15.245353 12.162524 -6.9805 -1.1130321 2.5549774 3.3855937 21.386879 -7.732867 -8.119094 14.597538 -9.666608 0.97184086 8.515754 1.016478 -5.8612747 1.6996505 1.1476566 5.400381 16.872353 6.7778287 17.304306 -3.7861829 -17.17124 0.9486307 -9.320705 1.0111871 4.367574 -3.877971 25.615183 7.397252 -12.073299 -1.6622794 9.220786 10.659359 8.7024355 -0.8519559 -2.9658186 1.4343551 14.59044 13.549278 -3.4914823 -1.6301913 -8.530214 4.1393247 -10.934143 0.55704343 2.1776628 -0.7808226 1.6700671 -6.6737776 3.4741797 -0.6161642 8.4232645 6.0016727 5.236186 6.6497083 0.6210321 4.230811 4.8374205 2.0345488 1.0682548 0.7118011 -2.6221495 -4.0845356 6.588175 13.281148 4.530965 1.1729811 -0.332191 1.1706307 0.7815753 8.387484 0.4942695 -2.1374805 -6.727552 -2.2567382 -1.6617421 7.7401047 -2.4644587 -2.3591006 3.472744 -4.8878627 -3.542227 -0.3676605 -4.4422073 8.9547205 -3.7076232 -9.637529 -8.2485 5.29082 3.8859878 5.0339823 0.35193592 5.328505 1.4938335 1.9154956 -1.9723951 1.9499356 9.989157 -0.70973265 -13.803309 -6.037755 -2.9716096 -1.4479983 -1.7626541 -0.77715147 5.291478 1.0451554 4.266947 -7.3423038 -4.0696917 -3.28053 3.6765802 4.131529 -5.199115 5.735462 3.2727637 7.583807 1.1328583 -13.144864 -4.439312 3.1607575 -4.9927526 -5.837061 2.7348697 -0.32974282 0.6911077 -4.6672997 6.391478 5.589398 8.294563 -0.44910187 0.6713567 -0.39465478 2.1785362 4.183683 14.437086 11.254091 -2.0301795 -6.6016316 7.1896486 4.6343246 -2.275289 -2.7243226 2.748328 2.2914376 10.448894 -9.775419 -2.8191626 -3.4686706 12.345123 3.657052 8.469656 -9.018891 16.502428 -2.8874218 1.9606979 -14.254441 -3.0279937 -4.3004527 9.879907 4.1340637	Alpha-D-GlcNAc6S-(1->4)-D-GlcA is a carbohydrate acid derivative that consists of D-glucuronic acid having a 6-O-sulfo-N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It has a role as a mouse metabolite. It is an amino disaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.
70679233	-8.511854 20.248806 11.989551 -1.9656353 2.3321695 -57.629246 6.9125786 -1.0710322 34.836872 13.012425 -0.8703263 -14.390006 -27.089584 17.046118 14.90256 -8.860845 15.137733 -25.836422 -68.28205 32.83739 -16.55917 -43.810493 -32.973995 -15.075236 -25.77542 6.272456 8.509804 17.874657 4.337674 -17.97823 7.002527 -5.7876406 9.100718 25.687656 48.37775 0.7991055 -14.955336 30.07326 7.812704 0.6264746 -31.497677 12.469232 -5.423674 3.5062578 -9.242489 0.14059633 -2.7112079 21.033518 -3.4797094 61.089233 21.345846 -9.173697 29.503815 5.478959 44.94946 -0.058695935 -11.011603 28.622725 -10.902519 -7.0631433 13.32501 -21.226543 3.4714956 15.79281 -18.48646 0.29156747 13.577475 11.197526 -1.9775212 -21.700342 2.5241144 13.6551 -30.512672 12.635618 -0.27581173 -19.046417 -50.05526 32.267006 -2.6148062 6.9149914 -27.953264 -21.4202 -16.21258 8.601649 16.729845 -7.070244 26.423655 8.383162 23.837025 -9.869384 -3.8145015 -0.18999194 -0.7964519 11.429973 -5.714769 -14.431638 25.80828 8.242911 -0.14165442 -10.61907 28.34623 -1.9485593 -40.375805 -1.9386716 25.524155 11.655359 -4.027415 3.5906224 5.413322 15.5843115 -21.60748 17.987734 10.614251 -5.763205 42.381485 -27.702974 -12.701503 15.711157 29.873487 23.831486 27.198154 9.944284 -33.38337 -10.712764 20.08378 -56.901585 47.67119 23.792055 -35.435833 24.191252 0.36277103 13.182178 -36.76913 48.933178 61.436672 12.962758 14.713612 -10.020613 46.488205 39.847923 -23.847439 -0.66015375 10.755777 13.659192 64.8197 -23.765059 -22.291416 47.96851 -36.879448 6.372823 25.455114 12.270905 -28.248407 12.017735 0.487938 16.747105 53.35668 29.95182 58.255276 -12.475508 -54.395653 2.2530665 -26.404398 -2.1259809 17.78666 -8.122669 80.98396 22.797787 -32.633926 0.24097946 23.174292 32.31349 24.804518 -7.0663505 -9.416318 1.171583 39.711864 37.969505 -9.573631 -6.548322 -30.637806 6.943423 -28.564333 1.2358013 3.6872106 -10.2018385 8.385936 -23.669294 10.299577 -2.6930103 19.91488 15.332872 7.463308 19.374819 2.3579888 21.638039 5.3353596 3.1390364 6.4632497 7.1780066 1.5809796 -5.2775254 15.821257 39.369213 15.178452 -3.4161844 -6.2709446 1.7620798 -1.7498646 23.420986 5.8977137 -8.0554285 -21.848642 -11.648094 -14.919805 25.015171 -7.467316 0.09333318 14.871321 -17.28568 -6.475319 -1.2674408 -3.0540748 28.000221 -12.3460045 -27.392265 -28.340712 9.957274 12.574257 15.334159 -0.35639232 7.295547 7.1698008 3.7107837 -6.43181 4.738667 31.403984 -2.6495528 -40.834164 -18.11246 -8.5584345 -3.4194949 -0.8248181 -8.232819 24.302826 6.871589 4.7621317 -20.994137 -8.103347 -5.3781457 10.152201 9.944872 -18.152834 16.107286 18.351019 24.322306 0.3505432 -42.807228 -18.82888 10.342793 -19.97766 -19.651293 7.5464354 -4.274927 6.213691 -12.499345 20.50867 17.166193 29.75198 -7.126993 3.055397 2.165686 4.501559 3.3160484 44.485992 41.0072 -5.0961723 -19.983929 22.017414 19.478981 0.9700951 -7.922606 6.9894247 0.94645655 29.113256 -26.46998 -16.587847 -11.079947 35.344402 9.697799 16.142582 -17.86668 50.825 -4.623022 13.633744 -44.08782 -7.889394 -10.618401 24.873865 11.767229	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino heptasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an alpha-D-mannose residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
25271693	-1.866668 2.1785557 -0.2400589 -4.342527 -0.11147457 -4.2876 -2.6462908 1.2148243 -3.6600516 0.27960694 6.0849123 -6.7396154 1.0019373 4.6735716 3.8275273 0.3033917 0.28398234 -1.1364946 -7.763738 2.952796 -4.375737 -5.059082 0.14044674 -4.760987 -0.68183434 1.3242304 0.987653 5.38803 -2.5253007 -2.5643542 0.86688465 -2.7427197 0.026926398 3.9055383 1.2855549 3.9545681 -0.015032165 1.5443095 -1.6838295 0.08918263 -2.3268113 -0.7642886 -1.5731673 -4.264287 -0.21401086 -1.4816695 4.8330383 -1.3980235 1.415307 7.407433 4.23262 1.2478534 0.8523008 1.1082277 -0.062896 1.428118 -0.74818426 0.3063264 -0.6467449 -1.7150912 -3.037745 -3.2254488 2.2851844 2.7953405 0.503602 -1.4040611 2.2788901 0.357687 -1.4477082 1.8789314 2.1944008 3.6275225 -2.7748294 0.8477302 -3.0327723 -1.5866194 -3.9389827 5.5109143 4.419578 5.662648 -0.529822 -0.86822176 -0.8191877 1.0604652 1.3738536 -2.722188 0.9273677 -0.9542381 8.733257 -1.5217478 -1.9654604 -4.514039 -1.0276023 1.137255 1.1102405 3.1758616 0.2320278 1.9957706 -4.1195836 1.994706 2.122656 -4.1124196 -4.677559 -2.1023376 2.3474743 -0.45670754 -2.8863046 -1.1026918 0.31466222 0.38067186 -3.5114605 -4.7367096 -3.2966297 0.4846877 3.701858 -2.5797915 0.9661102 0.3720262 -0.43245468 4.6463637 1.7466843 0.25586683 -3.4514692 -0.78157175 3.9330425 -4.655985 4.0268345 5.588996 -2.715715 0.4306245 3.6236699 -0.66744494 -5.672843 -0.2945966 4.3858023 0.87220716 -2.8506699 -1.2667485 5.1523786 1.8606784 -4.0489006 -1.6833702 -2.0982404 2.6094537 5.979071 -7.7544165 -0.975549 0.5801261 -4.656207 1.3410457 3.59403 -1.7609581 -9.252991 3.3911395 -0.9650434 1.1318879 3.5308273 1.7723931 0.220413 -5.4734073 -0.9683119 -0.5037077 -1.1848403 -4.1735764 4.193992 -0.92722064 5.7707987 2.5156465 0.46396112 -2.8800242 -2.0697582 2.2077558 3.1865473 -1.4810936 -0.105311826 -1.90437 3.771062 2.3335974 -5.0590863 -2.118546 2.38531 -0.7072797 -4.9350586 0.056961566 3.5334585 0.48196155 -2.2865539 2.2418332 0.011992 3.6078672 2.7272985 1.7350556 0.025116175 -1.3883464 -2.837822 -0.6314957 2.469199 -0.04563368 0.26742166 -1.5644431 1.250366 -3.1867273 2.7870803 2.0120194 -1.3024461 -2.236765 -1.242566 -0.9192285 2.2530005 0.99762595 0.98176086 2.0945783 -0.46202204 -0.17602932 0.76849294 1.5074844 -1.4804325 3.1980941 0.10639361 -1.2099218 1.4989082 -3.496912 -2.9625573 -0.6371998 -6.133248 0.028591018 2.6311662 -0.5684491 -2.1629608 -0.22142723 1.836009 5.970002 0.08644909 -2.6254153 0.5421134 -0.3606824 -0.23409322 1.213021 0.85832953 -1.8273796 0.37007844 0.2094644 0.35049117 -1.2314677 2.9095135 -0.07011622 -1.1497066 -0.8580588 -1.8283213 1.9485185 1.9118383 4.7822633 1.8316901 2.0617883 -3.4552784 -1.6297853 2.1297634 -1.7676109 0.6902386 -1.1201029 0.7946461 -2.2090046 -2.8954775 2.054009 -3.0713253 1.9612083 1.9086206 0.6147398 2.3333702 1.5615226 1.2494681 -3.0524724 -2.2753448 4.3826666 7.149437 -1.642188 2.4102807 2.4573662 1.5022516 -0.4807599 -4.843731 -3.2723918 -2.7192905 4.2614155 6.688062 -1.7505143 0.54178256 1.3532281 4.992407 0.20213039 2.0677333 0.44384497 4.295145 -4.353231 -0.87511235 -5.799699 -0.14627182 -0.9222161 0.8961397 1.3867723	(S)-orciprenaline is a 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol that is the (S)-enantiomer of orciprenaline. It is a conjugate base of a (S)-orciprenaline(1+). It is an enantiomer of a (R)-orciprenaline.
119058157	6.7939734 22.57808 4.4386053 -6.72923 5.856909 -25.521088 -5.0038667 13.416036 2.583966 14.721488 19.66539 -14.254419 1.1098387 10.380276 7.318832 -8.400663 9.865761 0.08642332 -35.450348 15.997802 -18.362211 -16.955755 -18.035122 -16.35078 -18.095917 6.8569117 5.1126065 19.971329 -7.5611534 -15.067854 0.049333505 -0.65695107 2.1727436 16.258501 23.243574 9.025592 5.186995 18.485119 1.4466488 3.251292 -10.872255 -0.073459595 -6.1427574 -8.27024 -19.285913 0.86637515 7.4640503 0.033647195 -2.9014738 10.137156 21.739113 0.661497 12.528654 11.700364 17.86489 -5.346094 1.1763984 0.38782138 -8.233784 -14.093168 4.574115 -12.391223 11.022041 18.323214 -5.1820345 -0.4340186 6.6149263 2.3321004 6.543062 0.400472 2.3072 7.0292788 -21.520107 8.380188 -0.55823934 3.9128058 -19.335812 11.356571 6.879478 7.090505 -8.204086 -8.164314 -0.17667635 11.916707 2.5915425 -2.7045562 10.053788 4.7806873 17.598972 -12.588372 -3.8359215 -1.9911897 9.196705 3.163502 -7.1860895 -1.0032374 13.758404 -2.2511766 5.367073 3.3389738 10.959219 8.083567 -12.568933 -1.4472673 -1.5533208 -0.9538708 1.452301 -0.19726725 7.637298 22.402689 -18.265017 -5.0428157 -14.489656 -5.195997 13.541222 -2.1085525 -6.1487927 4.902412 14.2635975 14.507561 19.561207 -2.269589 -21.910515 -0.027024906 14.341295 -25.389446 30.748037 17.45033 -6.2573495 23.181732 13.604427 -0.76342386 -19.290657 19.95839 28.372774 -0.506341 8.870506 -0.35373837 28.198261 18.697113 -0.64330614 -5.5089717 5.616529 16.820553 27.8428 -25.07106 -7.747217 27.567165 -24.74173 2.8946648 14.866098 -0.51840496 -25.499449 4.724957 -7.631393 5.183503 17.856943 21.58526 26.024889 -13.7451515 -15.502261 2.814258 -21.577372 -9.772092 11.095236 -10.527726 29.829262 14.034503 -15.834858 -2.153912 5.8731236 13.376825 12.179924 -4.76227 1.57142 -5.3910904 25.810553 9.216899 -1.9650158 -2.7575848 1.2304747 -2.0569239 -7.574266 -2.1683488 16.632942 1.2717819 -3.095967 -5.1609783 2.5468428 -1.2827696 15.454017 12.210993 4.9631824 -5.196269 -2.8742368 9.825918 5.5873103 -4.2270384 -1.2712077 -0.90420014 -5.9067826 -9.3398285 12.305731 15.169609 3.2266226 2.5913017 2.7282345 -6.0723004 12.744555 11.436787 3.514466 5.9511647 2.9860044 2.0419354 2.8567502 11.5744 -3.874606 6.005972 12.229961 -2.023874 -4.2668505 -6.138386 -9.658234 8.853346 -18.19024 -8.132893 -8.065046 0.8727712 1.2997056 -1.4107482 1.3869975 12.834887 -6.127892 -6.6679745 -0.29060537 1.8762696 18.559507 -5.3479075 -6.0847273 -7.6685076 4.8654327 0.11640104 -1.1401691 -5.6306024 10.785808 -0.69711107 0.035972536 -8.376381 -4.485946 1.9367323 15.88787 9.004047 4.848881 1.1167911 -1.1460156 6.5015707 6.7926292 -19.66157 -7.3308825 -4.34466 -2.064322 -9.653129 -6.932663 -3.3750596 5.7585382 -3.1026008 11.8668 2.7932065 10.434729 -6.7295094 -0.88892466 4.9757924 12.412332 -2.1451046 20.029446 8.428707 -2.8860536 -10.853226 2.0172172 1.5172513 -0.052109487 -3.1673625 -8.364676 2.8199935 12.756212 -7.4621654 0.33282045 -7.95189 10.045285 -3.3029435 13.633781 -4.307206 15.204154 -6.321324 3.1815794 -16.152273 -2.8195486 8.804146 5.9588447 6.777871	(2E,5Z)-octadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5Z)-octadienoic acid It is a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,5Z)-octadienoyl-CoA(4-).
86289707	1.5227238 3.8232749 0.87962836 -7.311503 0.6978961 -9.453931 -1.2848109 5.775082 -1.0557578 3.6328049 3.2216382 -9.453425 -2.8124332 1.0084844 -0.9089175 -2.40309 0.3936484 1.9706643 -16.309322 3.2240534 -8.017575 -9.097088 -3.2648675 -13.514598 -5.255203 8.125628 0.63066286 11.542222 -4.306833 -6.0078907 2.177723 -4.7764297 0.4203393 8.600744 12.278682 5.508476 -6.984952 15.800709 -3.675655 6.3938737 -6.5196204 -6.6175246 -0.28481436 -1.9084722 -10.07744 -1.6512 -2.2169247 3.8696098 0.17294389 11.9423 8.0386505 0.7974807 8.040568 4.501086 8.325663 -5.931015 0.9699533 2.1724348 0.03611751 -2.8439624 -1.3123858 -11.81617 1.6171595 14.854956 2.7210631 -0.55269957 0.8731541 1.7147915 3.2536075 -5.626962 -0.52362525 1.1887126 -8.368908 7.4051423 -1.6062738 -2.428624 -6.1082115 9.213901 1.5409495 3.8100853 -11.083005 -3.932229 -0.81004983 7.5740757 4.228326 -3.2728822 4.721173 2.9473426 13.78078 -6.724138 0.703962 5.686833 5.2165565 -0.20039746 -0.4917733 -1.4923387 2.171078 -0.24697058 4.724833 4.9787374 7.5949073 2.872484 -7.847957 -1.8801785 -4.177801 6.905379 -1.1257703 0.80307657 2.284899 10.147048 -7.068893 5.793724 -5.486988 -1.325772 5.575056 -4.9556475 -1.1513011 5.4218216 7.9634743 10.631211 11.985265 4.848595 -10.005142 -1.5049361 4.032973 -19.258957 11.455701 11.538313 -4.624511 5.881763 10.372494 -5.7721257 -8.954204 8.007849 11.950209 -1.2326254 6.025901 3.316688 16.718803 3.5057545 -9.041142 1.1436675 0.19435339 6.0636725 15.229543 -15.3087225 -8.390182 15.1359825 -11.593436 2.0108004 5.5942388 0.8554492 -9.840336 4.019786 -5.1440816 4.8952026 11.469619 12.463744 18.03177 -2.8582008 -15.049392 1.9275794 -8.08475 -7.202723 5.6150327 0.09271073 13.530828 12.525028 -7.195373 5.7393966 5.5163093 11.009159 0.21488899 0.7288714 -3.2566636 -1.9862506 16.194002 8.373946 -13.052913 -12.305912 -0.27956724 1.0220995 -7.7849717 2.185642 7.880233 4.0147076 -2.2616727 -2.0876508 5.4745893 9.132738 5.720636 13.633898 -1.9170895 -0.99279785 -0.524514 3.3094163 1.3851637 7.2848077 6.5897384 2.7230375 -6.512711 0.42306998 5.4653144 8.07378 3.240843 -7.5583916 0.5623631 -0.31032372 -0.12513235 2.4372914 -1.7947237 -1.9944592 0.34928977 -9.930092 -0.7404562 1.3664 -6.582708 -1.907169 8.27912 -4.7479305 -3.9006813 4.374132 -5.43855 7.048029 -17.787382 -0.6547269 -8.167118 2.1179125 -5.4289594 8.323078 0.8939039 2.1960359 -5.1087303 -3.214448 -0.40463647 0.81266296 13.998622 1.0474851 -7.1861567 -1.2211425 -3.2221992 -3.1016273 1.6843029 -1.390216 5.6345754 3.567175 2.4874187 -3.8911536 -5.213921 3.3035572 7.8111825 -0.46679872 -3.6946504 3.9354308 2.755556 0.050235927 6.617211 -11.002574 -7.5387945 -1.5682238 -2.2981825 -6.211085 -0.50481063 -3.118549 5.172241 -0.70707226 3.1965568 -6.7084923 9.234882 -3.0950303 -5.473011 -3.7649689 2.1797695 1.717776 5.5581603 12.913061 -4.0773478 -6.4584885 5.925383 -3.3564548 -5.8275433 -2.8669872 -0.72302234 -1.9404033 8.775679 -0.481412 -2.125459 -2.006033 9.851105 5.4388504 8.046744 -1.2870121 11.410243 -2.1133456 2.0833952 -13.415575 4.5617886 -2.0537941 5.9691863 6.596001	Ascr#36 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (19R)-19-hydroxyicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (19R)-19-hydroxyicosanoic acid. It is a conjugate acid of an ascr#36(1-).
2481	-0.9987921 3.8688827 -3.4909508 -1.099864 -5.1506467 0.296101 -1.5785711 1.3239628 1.0676967 0.8897364 0.52156895 -3.236034 2.3066049 5.6279025 -1.3647898 -1.0078833 3.6285264 1.2033818 -5.501013 0.44997704 -2.5636005 -3.0559094 -1.2210052 -1.588838 -3.5640118 -2.904329 -0.63051176 4.313453 -2.2500992 -3.6021986 -0.7750931 -3.728875 -0.4761727 4.884922 4.943046 2.614549 -1.4174622 2.0785825 -3.5342782 0.71199834 2.721078 -1.6537671 0.49784636 -4.329283 -3.8483675 -2.4693518 0.31342304 2.800529 -1.0791613 1.1449125 5.4847593 -1.242934 2.4598851 5.008133 -2.329676 -0.6306517 0.39345706 -1.6183909 -0.2149919 -0.9914337 0.09125148 -1.6197511 -0.9355027 5.871823 -1.9297354 0.6109967 3.3736722 4.216613 1.6171227 -0.7306297 -0.71507937 2.3079624 -3.4331386 -2.5240552 0.09546062 -2.6308992 -3.0538864 5.1627345 4.88331 7.3164682 0.500372 -1.126354 1.2574852 6.1553583 -0.26609898 -0.9872426 1.5025635 -0.42160514 5.51734 -3.0821939 -2.409076 2.4967217 0.11581858 0.6107168 -2.577342 3.5237372 1.3116063 0.92132 -2.2087705 0.22206822 -0.87530863 -2.269758 -4.1257586 -0.73245025 1.7123392 0.102155045 2.3794916 -2.7105916 -1.983021 3.424073 -1.4802673 -4.175874 -5.0455804 -0.733108 0.59733677 1.1075108 0.22715327 -2.162592 2.4646566 4.524723 2.3729746 -0.9308161 -5.714436 -1.6165837 4.2579875 -5.9062443 5.659361 1.474916 2.2760255 2.8458467 5.2255087 -4.8756266 -5.401302 1.0649893 6.5311136 -0.39301515 2.1335032 0.9880768 5.130966 5.5491304 -2.1964672 -1.5198748 -2.5456543 2.795437 4.5806966 -2.5745158 -3.0189524 4.0553327 -3.8107538 -1.1592894 -1.05764 0.5633958 -11.960098 3.2691863 2.3183565 -4.1886225 3.1744447 3.6778502 3.0232306 -4.107069 -0.10807632 2.6969337 -4.3606067 -1.7456701 1.0718561 -1.8977468 4.1306725 2.9278657 -3.9541929 -2.7471604 -1.496041 3.6455476 0.99131536 -2.7237828 -1.2952265 -3.7962284 4.25613 2.9370427 -1.0385461 1.1298921 0.44823188 -0.9355694 -1.4746346 -0.8500745 4.2988777 -2.5007298 -5.353481 5.8082886 2.844608 1.0443523 5.172109 5.7897196 -0.26956093 -2.8098955 -0.8425126 0.35768962 6.3788195 0.13300729 0.9457139 1.5947443 -2.8315084 -3.4103377 2.4254386 5.228421 -1.4464172 0.24457178 3.4073818 -5.222304 2.4557734 0.68740886 1.4236563 3.0713344 1.7596482 -2.2396626 3.59232 -1.541118 -0.68901974 0.08602548 0.66546834 0.6476874 1.4016509 -2.9955153 -2.0429778 0.43004447 -8.362531 -1.1978444 0.32460824 -1.4711238 -1.3254789 -1.2764521 1.082055 2.479696 2.6540246 -2.9721093 1.7553871 -1.4095114 3.2605865 -0.4723483 0.7589493 -3.2387013 -0.15568297 -1.9217421 -0.468951 -0.9608335 0.16808194 -2.3887749 1.3172524 1.0309467 -2.1788223 0.27204925 5.160683 1.6640536 -1.7238835 -0.04717643 -0.35289204 0.32199186 3.4636707 -2.987443 0.4400165 -1.7169319 0.48337913 -2.1183767 -5.687768 -0.38296616 -2.6085324 0.30316216 2.2569668 0.072854966 2.3852813 -0.106566176 1.508757 -2.7416768 -1.6827271 5.30025 2.1176684 -0.2532854 3.888351 5.416724 0.30615318 -5.1418376 -7.667152 -1.9565629 -4.5298133 3.5356414 4.7861123 -1.9214443 -4.4838 1.2132576 4.4488845 1.737323 2.044988 0.99939907 7.3447957 -1.2733561 0.32250458 -3.4357781 2.7665124 -1.5359308 -0.27089903 3.7683806	Butalbital is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by an allyl group and an isobutyl group. Frequently combined with other medicines, such as aspirin, paracetamol and codeine, it is used for treatment of pain and headache. It has a role as a sedative and an analgesic. It derives from a barbituric acid.
54671804	1.6656201 3.86606 -3.344937 -1.9658997 -3.6224804 -5.585872 -3.7591624 0.28475738 0.025520116 3.8992667 1.0157795 -4.0048866 -1.2397848 6.236798 0.36397547 1.0576892 3.8863254 -1.3266486 -6.5763993 6.46506 -5.891868 -6.638318 -5.3821044 -3.8856425 -4.105463 1.2580855 0.4336658 7.6909013 -0.78883606 -3.8593326 1.16143 -0.8006861 -0.19448785 4.5977807 6.9450626 1.3962986 -0.5428164 3.6827054 -2.7629757 2.8753219 -5.2562346 3.2827694 4.7984724 -0.3354131 -1.1657602 -3.0739167 2.598459 -1.272429 -2.6321483 5.4360046 5.703606 -1.9272494 2.13547 0.23636961 3.4346588 2.4468215 -0.36245555 2.7485554 -0.8905042 0.39266786 1.3190131 -4.978556 -0.72513086 6.7583504 -3.472081 1.7329885 2.5379875 4.082615 1.5038458 -1.5503632 -0.2754387 4.491108 -3.8098013 -2.2617283 0.74799025 -5.068678 -4.1570263 5.343016 2.8374128 5.035574 -4.1328735 -2.002887 0.4102522 4.7644234 3.0454924 -6.5237055 1.3923631 -1.4251516 8.84628 -3.002955 0.62489384 -1.1524621 -1.3552208 3.307465 -2.6800966 3.195217 -1.1269603 -0.5206571 -3.6610284 -1.4839555 2.477306 -5.639649 -6.7829423 -1.0340375 3.9750757 -0.023562253 -5.215097 -3.3542435 -4.7067556 3.5708375 -2.366094 -1.3674473 0.5305961 0.22403118 4.1086426 -4.4577947 1.8405935 2.6512067 3.9989202 4.4649463 0.76303256 1.3417034 -3.209683 -2.170478 3.7001476 -6.172445 8.842625 4.5677285 -3.69603 3.4429584 5.7295933 2.8952036 -8.619267 3.3203163 7.7118993 2.094694 2.971636 2.3193312 8.0370865 4.5821295 -3.0562203 0.035993665 -1.605451 2.8103635 2.9052474 -5.0911374 -3.2289047 4.5728393 -3.4618046 1.6574267 -1.3307843 -2.174162 -5.5187287 2.0341244 3.049308 -1.5982422 6.6600575 2.4567614 3.3795764 -2.574281 -6.4429846 0.5855211 -3.157877 -2.502148 -4.1599503 -4.480276 7.0743265 1.9203552 -3.5535715 -1.2125511 -0.8808438 2.1688724 3.1034994 1.728902 -2.2137983 -1.7116215 2.4034574 6.69262 -2.1584563 -0.30274466 1.9331938 1.8209788 -5.1485696 -0.07568565 3.6559289 -1.6985034 -2.343936 -0.0681868 1.6942108 2.8684545 5.449729 3.8849926 3.7294142 -2.5616329 -0.4846142 0.13389413 3.4593966 0.8790057 1.5811715 1.4660952 -0.29412794 -0.89688444 2.630976 5.7799373 1.3596203 2.2676291 2.9929185 -0.7656548 1.9035797 4.6628594 1.5348531 -0.65183055 -1.4114633 -1.7624741 2.6759682 2.3199425 -1.9002484 -3.4190402 1.0199611 -1.6615918 0.8793622 -1.3398043 -3.8007226 2.3130198 -2.9748807 -2.7796748 -3.6754231 2.0648038 -2.8693633 2.262458 0.67567784 1.0526102 1.60641 -1.5086318 2.0425432 1.2362854 1.8558737 1.0226731 -0.8825343 -3.3081625 -3.8124857 -1.8223121 -2.1938992 2.3235474 -1.6459302 -3.1572626 0.41689658 1.9335966 -2.1816525 -4.3004484 4.3440237 1.7580372 -1.1894145 3.6418684 -0.39048734 3.1449835 4.641842 -3.6386397 1.1439894 1.7030271 -4.2138906 -0.10718819 -4.1866317 -1.9914869 -5.4721236 -1.7073551 2.0817854 -1.873058 2.9700863 -0.35383135 -1.5564438 -1.1538004 -1.4385004 3.7738976 4.6187835 -2.467132 -0.9359308 -2.0153642 -2.4734554 -3.4773972 -6.2604966 -1.706274 1.8260343 2.1025374 1.6334984 -5.979004 -5.061223 -1.2195325 4.2426705 2.2295094 1.6550957 -3.9735138 7.373566 -2.7681675 -2.8387196 -8.200301 0.9384123 -3.4201643 0.99750936 5.051791	Mitchellene D is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpenoid, a dicarboxylic acid, a carbobicyclic compound and a member of octahydronaphthalenes.
53262350	9.79154 10.950858 4.024577 -21.714766 10.058441 -12.102135 -9.054068 20.991102 -19.375402 11.832786 14.933589 -34.900265 0.07478085 -9.828908 -8.639598 -10.012842 -8.387883 19.634878 -28.916882 -4.214615 -20.135508 -13.844664 -3.0682137 -46.55516 -8.742144 35.828224 1.2299733 30.66881 -18.363468 -17.05559 6.276403 -16.247 -3.1651165 18.789577 22.51425 15.660487 -24.488832 49.44372 -12.062324 23.754383 -11.045425 -33.956745 0.34811783 -4.1424603 -33.104324 -2.2013912 -11.070054 10.787292 -1.1957618 23.136263 20.586338 10.692064 18.94491 17.549276 17.246082 -24.926636 5.6947513 -2.1651797 2.6415806 -9.23676 -7.234114 -38.232098 2.595466 45.404076 24.727491 -3.280528 -4.2911773 -2.7414355 9.904096 -10.997248 -3.4203167 -8.069612 -13.68157 20.49841 -3.0334327 -1.2597404 -0.973944 20.335249 4.4552135 3.2144105 -24.639135 -6.8689017 2.8856552 24.891502 7.348046 -2.8387349 15.100584 8.252731 42.5265 -22.688755 12.460923 25.205988 21.037079 -8.179778 1.369406 -2.4964736 0.6183316 -1.0392128 17.480297 26.67065 18.525412 17.580608 -19.61744 -1.1431215 -25.674929 20.662758 4.3645177 7.1510067 12.60873 35.756477 -15.304082 20.561913 -25.289429 -4.6272106 8.816698 -6.397626 -1.384045 13.228147 22.69628 34.70442 38.672947 17.403288 -29.172955 -1.7928315 11.974546 -49.783817 24.31652 36.00355 3.7585175 19.863499 40.763035 -25.707365 -14.03829 14.18886 23.762476 -9.183851 22.397264 13.024226 44.579903 -5.328436 -25.52708 4.179615 3.4745557 18.028652 35.95915 -46.259537 -18.223686 37.669994 -26.19405 5.9425745 10.200393 -0.24778415 -22.389002 7.2804103 -19.248283 12.8562155 23.45326 34.62645 49.17249 0.046185907 -34.127308 7.4212923 -22.171787 -27.160751 23.658081 5.714041 19.43767 33.366585 -14.379591 25.370712 11.084473 29.032303 -6.3242807 2.074223 -10.434249 -3.7950587 42.92431 20.022617 -44.994545 -46.253685 3.6790135 6.140596 -15.998972 4.1956124 27.382492 14.974196 -4.0425262 -0.38273388 22.379944 33.37797 6.880261 43.21883 -12.412922 -2.298628 -3.5300674 7.7394705 -1.6314607 25.688986 19.982227 6.2925816 -23.82755 -3.5248463 12.710842 11.66812 8.218204 -30.77479 2.448865 1.7330154 -2.015237 1.3589687 -11.74935 -4.8594823 19.355433 -33.684788 1.2506994 -4.475173 -26.430931 -7.2861423 27.294638 -16.338314 -10.181254 15.246824 -18.275742 16.109718 -62.26231 4.5724635 -20.453316 -0.84682184 -24.172842 28.727451 -1.2093527 4.1066847 -20.44462 -12.252798 0.3292913 1.1403068 39.06236 3.7323 -12.927414 5.4476194 -6.431971 -15.100656 9.41467 -6.0214562 11.275309 12.405604 9.793447 -9.887325 -12.772089 23.599453 21.606388 -3.6354165 -7.2148166 13.311841 4.16517 -7.6427608 20.317806 -30.319155 -28.045525 -14.182131 3.092516 -20.398561 -2.2035384 -14.514716 16.505426 -0.68345964 1.3463252 -28.42162 27.797956 -11.10443 -21.16345 -15.0632105 0.6807629 5.386223 3.6934662 35.64136 -15.832312 -19.27981 23.192585 -18.005535 -18.714657 -9.440821 -10.583372 -10.169742 30.277319 8.862136 2.7115214 -2.2252657 24.677145 20.792147 24.538628 4.868212 22.47245 0.12679392 10.286092 -27.424925 22.93357 -5.2786903 15.568232 20.991772	(2R)-2-{(1R)-1-hydroxy-12-[(1R,2S)-2-{14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3.
49792004	2.1658595 13.626336 0.36486396 0.5149383 2.4603925 -20.17365 -0.9917066 6.9431224 11.346009 5.5393963 5.5972605 -8.296949 -7.5493994 12.928483 2.6863775 -4.422872 4.581982 -2.5200956 -24.365105 10.1896925 -9.932913 -14.225589 -11.591569 -3.2530477 -10.940465 2.5867429 -1.9506191 8.491998 -1.3206265 -9.022681 0.092788085 -0.6589711 3.0296915 8.752142 16.85121 1.5101514 0.3486805 7.2319746 -0.7692209 -3.081825 -9.350386 6.0783296 -1.8179603 -4.3657565 -8.223114 -0.41214323 3.9999733 1.8391229 -1.3439516 8.868525 13.641755 -3.3402898 8.876609 3.1089368 12.75778 -2.0684237 -4.8023825 -0.7714134 -8.482223 -3.4241445 5.354072 -5.8100185 2.7622595 5.7719364 -5.0394897 0.60015774 4.8673873 5.701452 2.878333 -4.504344 1.7799265 5.0977664 -13.041144 4.8164945 -0.16340183 -2.2745786 -15.487154 10.80973 2.5259366 4.6761136 -5.7535534 -9.678049 -1.2211708 1.2491821 -0.025326893 -1.4481655 11.638719 4.787177 9.178946 -6.554068 -2.5865588 -2.7817178 2.1743176 1.0682015 -6.9033055 -0.49924287 10.969584 0.3471328 3.0584488 -2.3668082 6.6429486 1.3911408 -13.318995 -0.81594336 6.266621 -0.25393477 3.2043724 -2.5896113 2.7662313 9.394315 -10.865135 -1.5470701 -1.8369378 -2.2861857 16.957464 -3.2328222 -1.4297895 -1.1803241 12.305636 6.6485634 12.155657 -1.8591534 -18.202833 -2.4680607 8.557356 -16.968817 19.852886 11.031159 -5.976906 12.836139 3.9515412 4.309863 -13.60709 12.728017 23.203173 3.6366537 10.574993 0.18223026 13.676029 14.210915 -0.6192763 -3.1763783 0.5586205 5.943228 21.610853 -5.9797773 -4.132685 19.175388 -13.814798 1.121584 12.857811 2.2659602 -18.533594 -0.70922375 -1.5956107 5.670153 16.852007 10.952054 13.8116045 -8.399944 -10.28943 1.393462 -14.811653 -3.362906 5.603082 -7.9861054 26.400042 7.051133 -12.183256 -2.642859 8.539157 8.508981 9.46302 -4.944376 -1.5258594 -3.4957712 13.578614 6.3977475 5.4525366 3.4626808 -6.985507 1.5899361 -8.761864 -4.1132307 3.5107615 -4.6565537 1.6130987 -4.6660376 2.9958925 -4.7298245 9.095736 5.704012 3.6937723 2.6143801 -4.0346236 5.521869 2.8321776 -3.5768702 -4.236519 0.399582 -4.7835293 -7.9434333 6.095071 13.4858465 7.3821497 4.7650886 -0.038157538 -3.552898 6.9666605 8.801822 2.5127316 0.2115815 -4.2454324 2.9443398 -4.8938446 6.977454 0.7356954 5.235401 6.0869837 -4.7201653 -3.2997887 -12.527103 -3.6277816 5.215327 -6.298127 -10.6803875 -6.7939844 -3.8560355 3.1795166 -3.0522175 1.5551797 6.9074583 2.9804327 1.644966 -3.9916782 -1.2198563 12.179291 -2.704496 -5.6373873 -6.0139146 0.5155083 -5.4784884 -5.2465396 -2.9906678 8.623871 -0.61098593 2.664939 -4.374093 -0.09216477 -3.780116 6.693342 5.2835855 -0.28298023 4.545544 3.8386362 11.159035 -0.122061945 -14.353154 -5.241611 1.3019483 -4.9698367 -2.2855823 -1.1233492 0.4780819 2.8923638 -4.795773 3.181766 2.6708498 4.6297507 -0.023069073 1.4989402 3.5259614 5.5494533 -3.2285647 16.052193 10.16061 3.3967528 -9.6397295 2.9747405 5.7571683 3.4998975 -9.143127 -4.2536697 1.7942835 7.9283457 -10.210335 -3.3491595 -8.231916 7.0331936 0.47746572 2.4536626 -4.581585 15.511589 -5.176582 3.5993397 -11.748704 -4.208917 -0.086112365 2.7283316 6.24161	CDP-4-dehydro-6-deoxy-D-glucose(2-) is dianion of CDP-4-dehydro-6-deoxy-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-4-dehydro-6-deoxy-D-glucose.
70698049	4.3511424 4.8969173 -0.25298947 -5.021032 -7.655599 -7.4224358 -2.5319402 0.21641916 3.6635022 10.806202 9.127146 -10.233864 -2.6248577 10.111466 5.408327 -1.4473114 12.962175 -4.5267587 -14.555418 5.9296966 -5.6428967 -17.56034 -9.367053 -0.82065207 -8.787104 3.7720125 0.57863176 16.281372 -1.7145786 -10.086045 1.8442081 -1.4033182 -1.2911894 8.881839 13.193406 2.0150428 -2.5666926 7.9910874 -4.221623 1.3495843 -7.2890935 4.2111416 14.827853 -6.8972783 -4.9528356 -0.5456492 0.8655593 0.5368069 -3.7095778 8.353638 8.717993 -7.4367623 6.3664336 2.4032562 4.244209 10.161435 -1.5392498 9.340358 -1.5598452 -2.455264 9.073722 -10.24544 -1.4793129 16.272314 -6.164222 -2.81963 4.360226 4.8001156 1.4949988 -4.648765 -4.9808702 3.0432124 -13.011499 -1.0125663 4.048085 -4.5655627 -1.4677043 12.071789 4.087525 7.2851186 -4.6589446 -2.5376995 -2.020031 8.957091 4.095191 -6.8848267 4.419265 -4.316 13.171902 -2.4920704 5.1669974 -1.4473945 -3.0661438 2.48893 0.06560393 7.0958867 1.5605397 4.2139378 -8.618598 -4.2874875 3.3675683 -9.4065895 -8.642056 0.14399004 5.569965 6.2771506 -6.890471 -8.92741 -3.9630704 11.301926 -9.276957 4.5868816 0.7367415 -2.147967 10.210999 -5.792635 0.83675563 -0.2905145 6.1040587 11.665895 4.148243 4.5052023 -6.2551637 -2.2971199 8.991062 -14.4275465 11.746797 6.1379614 -4.9983835 8.633011 3.7438338 2.0426886 -14.179667 4.4058185 12.951792 5.4038444 3.7760706 3.5168757 17.402363 9.146101 -8.404039 0.89172953 0.6472966 5.394047 7.199614 -14.503431 -10.729732 6.5840096 -5.952617 0.4422741 -4.0202465 -2.8896117 -12.0408535 4.38869 5.4486084 -0.37184405 8.761102 8.261717 11.249176 -5.371046 -7.175392 2.40031 -6.2516494 -5.1559277 -9.680218 -0.500454 16.172981 5.737339 -11.636882 -3.0127017 3.5495229 10.8396225 1.3064525 1.053512 -3.2839005 -5.1789923 4.523362 9.961852 -6.130833 -1.8227739 -4.2287297 3.7205048 -11.640114 0.7554184 7.3734574 1.553178 -10.221248 4.3186727 1.8119678 2.648073 10.879506 9.030292 3.2752318 -6.719461 5.263812 0.92471933 11.813668 0.42950153 3.6063783 3.1771593 1.0357163 1.3115032 6.4659867 12.08707 2.2371686 2.134362 8.083626 -1.4528654 5.3408294 8.095412 0.43321848 1.1602135 -6.784864 -9.699262 4.575763 1.0148779 -3.0981855 -1.4431366 5.3050375 2.1807425 4.787654 -4.6985807 -7.595186 2.7987714 -5.757583 -8.02705 -3.9650905 5.2811093 1.6338462 7.9430842 2.0008793 5.358112 1.9152598 -6.38931 2.2273388 2.5116415 6.1466446 -1.078612 -7.2596617 -13.015728 -5.0433254 2.5822134 -6.2550373 2.8273487 -4.929261 -3.9197555 -2.461946 4.5626354 -7.8666625 -6.455162 3.5034428 2.4464455 -3.8309622 2.9288528 2.2512295 7.5697865 5.4550953 -4.5976973 1.5030733 0.17800708 -9.166757 -1.4681078 -6.0584607 0.75333834 -2.5486176 -3.8404243 4.938062 -1.7339221 6.0530915 -5.3071256 0.9987909 -1.3014399 -4.581243 11.383121 10.267614 0.90303195 -1.9491119 4.5260897 -1.2181789 -4.465233 -11.456822 -2.8279529 -0.59591913 1.9591043 3.5588965 -6.561518 -11.845286 1.4283824 11.625488 5.704224 8.085474 -3.4252539 17.116365 1.7856375 -6.220452 -17.903574 3.3057208 -3.4358397 5.6525183 7.9136972	Rel-2alpha,3alpha,23-trihydroxy-19-oxo-18,19-seco-urs-11,13(18)-dien-28-oic acid is a tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a methyl ketone, a tetracyclic triterpenoid, a triol and an oxo monocarboxylic acid.
92042762	0.1939259 3.266181 -1.9438925 0.77278507 0.2794661 -6.1015873 -3.1825387 0.5574056 -1.1588699 3.940079 1.0204372 -3.9507017 -1.5856502 1.8120685 -1.7394707 0.23006263 2.9996448 0.48012587 -5.7515697 4.4954476 -3.3602126 -2.9207602 -4.5936055 -4.6885552 -1.2661563 2.839309 0.6949685 5.509472 -2.223754 -3.394729 -0.55851275 -2.1807384 0.46348193 6.0831633 4.9852743 0.8453358 -2.843205 3.0658407 -1.7186707 2.5229416 -2.4381018 0.4688831 2.7066662 2.0853899 -4.564894 -1.8653882 0.45964473 0.75709283 0.0538796 3.3650377 2.5338933 -1.2749375 2.9842296 2.0432367 1.4296654 -0.852248 0.51766175 -0.4751584 -1.7764767 -2.9050114 -0.023376592 -2.9522161 0.8784894 7.1361704 -2.6036053 -1.0392818 1.2678448 3.323312 -0.8872752 0.5632267 -0.6647514 2.5386376 -3.4968615 -0.9413979 0.7466842 -3.3405771 -3.8256245 4.4189453 1.9130535 3.322678 -3.2777805 -1.5955299 0.2678316 5.6794944 1.2949294 -2.856451 0.9916174 0.77061397 6.229467 -4.220674 -1.1680837 2.6570795 -0.4716588 2.8207595 -4.247414 1.3430384 -1.2161714 -0.36996207 0.41896832 -0.52599204 0.5711382 -0.7545376 -3.4972496 1.0371709 2.9980915 0.18483908 -0.77638936 -1.7057256 -3.0254557 5.788686 -1.7416137 -1.7136104 -2.838732 -1.6285444 3.1179109 -4.451919 1.2722348 2.8734577 3.7697113 3.1989634 0.70300347 1.2362299 -4.4584055 -0.38446102 3.4274247 -5.5571814 8.971418 2.9737113 -1.8130157 3.708996 5.4831815 0.24621461 -4.2997127 5.834395 7.118844 0.22475718 2.6868181 3.3282402 5.433614 5.3144746 -0.5946414 -0.7827928 0.47684476 3.4237406 6.799324 -2.064062 -4.417328 8.005879 -3.8502362 1.383277 2.9614668 0.7379625 -3.8600745 -0.41474336 -2.0504174 -0.041109517 6.324567 2.7426639 5.3525634 -3.7235112 -8.871772 0.1868588 -6.149388 -2.2861683 -0.64959913 -4.201585 10.086349 5.360273 -5.5108004 -0.82918036 -0.42337012 1.6692894 4.1408243 0.80908424 -0.030913405 -1.9282614 5.1127586 6.7577043 -3.5477204 -0.22056061 1.0956471 0.8932795 -4.419234 -1.6127802 3.7965658 -0.7798142 -0.8148399 -1.2534107 1.9386762 1.7369901 5.2941356 2.8470166 1.2293018 -0.8084981 -1.8944732 3.6732006 1.0473924 1.9055997 1.9427191 1.062156 -0.500466 -4.394751 1.0661331 3.9428253 1.1621346 1.3003098 1.9367042 -1.9311724 0.27416617 1.0664628 1.861429 -0.015974972 1.9495766 -1.333672 2.6162171 2.9677007 -2.0275471 -3.9861279 -1.5702878 -1.6800514 0.9215777 -2.0859923 -1.6188154 2.1360254 -8.126142 -3.233801 -3.7869358 -0.73822 -2.8004932 0.78395945 2.5286565 0.9619758 -1.0431585 -0.018698469 -0.094816856 2.9238882 4.9666934 0.44699463 -1.6852243 -1.3751397 -0.97589886 -2.7871814 -1.5611513 1.1274104 0.7763924 -2.8980207 2.5287836 -0.5050754 -2.6882234 -1.674773 7.1581235 2.1914172 -2.7898512 0.1172809 0.33711907 0.5651061 4.1421385 -6.4938865 -1.4802587 -0.9482328 0.1526235 -2.5375566 -4.5457506 -1.8408365 -1.0604012 -1.459091 3.6992586 -0.50654167 5.3215594 1.0939027 -1.391038 -1.0619453 2.1151416 2.5606282 4.8653708 1.3712856 -0.5398514 -3.7393975 -2.0446885 -3.3588624 -3.1378782 -2.2721019 0.14156178 0.65480727 2.9508996 -2.9937422 -1.4614284 1.2646495 3.6321187 0.87688273 3.601253 -3.0178633 6.872988 -1.377446 0.89133734 -6.727544 1.9555901 -1.2717154 1.4665165 3.3883097	3-[(2-aminoethyl)sulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is a beta-lactam that is 7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid carring additional (2-aminoethyl)sulfanyl and ethyl substituents at positions 3 and 6 respectively. An intermediate in the biosynthesis of carbapenem. It has a role as a bacterial metabolite. It is a beta-lactam, an aliphatic sulfide, a monocarboxylic acid, an organic heterobicyclic compound and a primary amino compound.
122164862	0.8973 16.221043 -1.5616584 -21.55678 -8.302798 -26.091501 -4.7939653 13.287867 2.4895031 23.713034 17.360836 -17.142569 8.084736 13.965567 13.733645 -19.922974 16.764858 -4.3295784 -51.630478 -3.024703 -4.7922525 -26.785341 -21.893263 -27.44907 -19.108791 -0.8040768 9.34957 46.26099 -12.224782 -21.533813 -2.5284507 -1.4257925 9.483482 14.000958 39.87136 12.127352 -4.1088777 22.172283 2.5833046 -1.0131121 3.5566406 -3.927926 -3.2447863 -19.087 -25.966257 9.551561 0.36023504 10.576808 -4.085958 28.79171 26.774488 -12.582398 30.093077 24.34053 28.746967 -9.55833 -11.327504 0.7693661 -8.344256 -20.750984 16.88184 -22.767048 5.7403975 34.021404 -16.197113 9.890106 10.984726 -6.325133 21.738976 -6.6437798 13.808175 15.796972 -40.29641 11.311113 -7.547197 -2.160556 -32.927883 17.22621 9.823211 -9.773662 -23.807678 -6.5261817 -12.271985 12.807287 8.223397 -1.7567556 13.922508 -2.7238867 25.220327 -10.17567 -4.6401896 8.895577 24.944868 6.4867864 -3.891979 -4.9015427 24.946108 1.4976286 12.296956 -6.5579453 18.947195 0.34615806 -31.198267 -12.054865 -5.9261923 14.238998 -2.8611047 -3.6661537 17.562593 19.090626 -18.121096 10.753518 -25.276577 -5.2933683 6.370373 -17.665657 -16.005886 12.494794 23.772036 36.529953 32.131226 7.1907954 7.0670857 8.384373 10.872587 -55.690323 38.273792 31.21062 -15.091921 31.479605 16.093863 -0.7748502 -35.43812 30.46627 43.40262 -3.2398229 4.8799562 6.2790194 60.894024 35.486996 -24.114931 0.14315134 -0.9608868 22.656073 36.170425 -65.62078 -13.298237 26.571756 -48.0796 7.9749594 -4.13814 2.8565094 -49.00202 19.700304 9.520085 1.2954733 32.748714 42.04827 58.63529 -20.497114 -52.216187 10.898098 -18.634918 -23.172255 13.5197935 -6.0895877 30.636915 32.348232 -28.65794 6.271167 19.08879 36.84902 5.203884 6.9999933 -18.579012 -9.355505 44.587025 33.25968 -15.37272 -16.202347 -9.168152 2.71432 -27.37107 -1.85576 24.459917 5.4769354 -7.845101 -6.09764 4.030329 4.322723 8.202631 38.799484 14.328215 -5.6287456 2.8601491 12.002975 20.359789 2.092981 5.237056 13.634022 -5.1888385 -1.026616 19.17481 26.259684 3.161399 -6.055511 4.573297 -9.066691 8.545291 11.134354 -13.617608 7.519373 -5.57966 -25.806479 5.911317 0.8941338 4.5356393 -1.2450883 28.358437 -9.81892 -4.6674147 22.154665 -19.307657 20.56471 -35.834526 5.9852343 -19.038624 10.128894 2.496926 11.4451065 3.204829 9.610193 -10.449369 -14.328966 6.218835 4.6978526 21.440332 -16.026407 -24.27778 -26.323263 -5.9661994 9.656232 0.45545563 -13.31013 3.6432538 10.650031 -0.21774127 -7.133036 -10.691653 20.234837 11.872487 0.6460194 -2.5294554 7.959919 10.484527 0.68376064 13.269314 -30.188223 -14.075217 -3.752552 -10.683664 -32.574074 -9.267811 -1.5821126 5.717164 13.072595 17.43408 12.862742 20.427284 -10.064457 -11.841326 -4.3208756 14.036577 5.5869956 15.869075 32.879616 -4.6098475 -6.8767343 17.2474 6.2297354 -23.883503 20.82425 -16.204994 -5.5413074 25.0348 -13.212695 -7.3285522 -9.325208 36.759182 21.092863 26.012651 1.8166118 28.451012 4.1587834 3.1962109 -28.428368 1.5406575 10.0105 15.292909 10.205066	Alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-).
4497	2.3159773 10.611612 -2.6680226 -5.4766326 -2.716574 -6.906137 -7.9542747 1.6910479 0.34656513 0.5776574 8.2734995 -7.8122663 3.006242 7.8850636 0.5820647 -1.7886816 2.183742 1.208057 -11.313162 5.680794 -4.5533676 -3.9699671 0.2505073 -7.8655443 -5.5767155 -3.3068223 -1.3115191 10.552349 -5.256131 -6.47381 -0.1909703 -3.4490812 0.4168126 7.086329 3.9957466 6.1849246 -0.5416529 7.8987727 -0.849236 2.0151436 -2.725177 2.7783108 -0.87352103 -8.637252 -2.7521565 -4.471138 5.3605857 -2.0820606 0.1239921 3.9291062 10.987685 -3.6625066 2.580448 5.226008 2.6533155 -3.7218509 0.49215892 -5.0120378 -5.5307283 -0.609332 -1.3205258 -2.7151034 -1.064647 6.2652617 0.16378567 2.8605716 3.483472 4.2651324 2.5082936 1.2733355 0.27073947 3.7759287 -5.4466825 0.45310622 -3.247301 -3.9678555 -9.893597 9.657665 10.6053505 9.88031 -0.44753063 -6.410833 -1.2864571 3.4387197 0.7254587 -4.7985616 -0.61496437 1.7170005 13.0683365 -3.2659078 -4.974138 -1.4480735 1.0458233 3.7892292 -2.8729336 3.9899628 5.4610844 -1.5834855 -1.3399874 0.90521026 -0.06978207 -5.320642 -5.554372 -2.7206 -1.2963865 -0.4783906 2.0085483 -12.114119 1.0859549 6.092145 -4.743125 -4.289253 -7.719744 0.40282655 5.3566284 -0.77124196 -0.2933489 0.49548844 0.089861885 5.047928 5.210303 -1.7674048 -7.504403 -5.8526306 8.427713 -12.840328 13.65931 5.207677 2.1880622 5.593166 6.394982 -6.142084 -10.540249 6.826294 5.853437 5.246206 0.032508433 -2.2726502 8.659195 8.767034 -2.6601818 -1.3663293 -6.9733276 0.81862754 11.520368 -10.32956 -2.5335484 9.745635 -5.197502 1.9346844 5.0978665 -0.75162387 -12.613911 0.4529529 0.24290562 0.49588534 6.1805606 5.081709 5.001984 -6.578358 -6.9265766 0.006932972 -7.9530025 -3.4551919 4.2639723 -3.756308 12.211679 9.322895 -10.145041 -2.2118165 3.9719875 5.706707 5.9590297 -1.0920235 2.3557894 -5.022421 10.318211 7.916266 -4.9956098 -1.2615478 3.6572816 -0.07747475 -7.254943 -3.4340916 1.9234612 -1.0793748 -9.710737 7.8183 0.32921278 2.712013 7.2980995 6.437657 0.49855575 -4.0485806 -6.09633 -5.1791143 5.127492 -0.4673581 -0.28763968 0.98563135 -6.280006 -5.7952147 2.7884574 7.899396 0.6163673 1.3709818 2.9341242 -1.1712339 5.459833 7.4205184 -3.6976357 2.628621 0.97900003 -0.14795929 2.539951 1.2421502 -2.3638337 2.3540118 3.0025165 0.38776505 2.5597196 -6.3258233 -7.8371377 -1.4500132 -11.190435 -2.6070936 9.268305 -4.151602 1.2182857 -4.8526673 5.760773 13.5562315 0.08943364 -5.8479123 1.2004892 2.4210544 1.240675 1.6882111 -0.07584234 0.88066775 3.3700514 -1.7982055 -2.1954162 0.7941972 -0.34167603 -4.8998137 6.073321 2.38166 -4.148863 2.4723558 2.5568106 5.906576 4.9725914 -5.5402 -4.797844 -0.066555485 3.6189864 -6.829196 2.0495985 -6.4573774 1.9819378 -3.08194 -4.254839 0.48670948 -3.289164 -0.13256729 -3.1635551 1.377533 0.7175525 2.2507715 2.0429664 -3.0758479 6.340408 8.518123 10.741225 -4.338966 5.0864987 0.5139677 1.7523866 -1.3738664 -9.844633 -7.059827 -7.715111 6.0316577 6.9367995 -1.9424256 3.6369565 -2.7940238 3.3174264 -2.4462438 4.644755 3.7844777 9.773308 -6.7939653 6.2534003 -7.015107 0.20729986 -0.8533664 -0.77829003 6.9688964	Nimodipine is a dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a (2-methoxyethoxy)carbonyl group at position 3, a m-nitrophenyl group at position 4, and an isopropoxycarbonyl group at position 5. An L-type calcium channel blocker, it acts particularly on cerebral circulation, and is used both orally and intravenously for the prevention and treatment of subarachnoid hemorrhage from ruptured intracranial aneurysm. It has a role as an antihypertensive agent, a calcium channel blocker, a vasodilator agent and a cardiovascular drug. It is a dihydropyridine, a C-nitro compound, a diester, a member of dicarboxylic acids and O-substituted derivatives, a 2-methoxyethyl ester and an isopropyl ester.
3036289	3.9267552 6.1341805 -3.6245227 -3.4934552 -0.26205832 -1.5984262 -8.106384 2.0209632 -5.367708 2.269589 6.236967 -5.7910953 -1.9612374 6.282742 0.3050223 1.6863604 6.9341006 0.5122398 -6.744281 6.0470324 -6.9070106 -1.006591 -5.4148417 -5.7243166 -1.3654232 1.9819506 -0.23449141 10.499538 0.33737326 -4.811442 0.8186948 -0.6777174 2.0787745 7.4032125 5.0612497 0.5812045 1.4305104 4.048923 -0.5301708 -1.0972465 -7.2783775 -1.0494585 7.567067 -2.793978 -1.3658981 -1.2811533 5.808095 -7.1489234 -3.1076562 3.1989996 5.666088 -1.2136239 4.829682 0.3838455 0.98052275 5.108766 -2.265521 0.31982788 -5.8406653 0.0027793348 2.752244 -2.14887 -1.070478 8.740036 -2.546516 2.385687 -0.71552473 2.4917462 0.9026676 0.18777494 -2.0607967 3.6578932 -0.8022393 -1.7301412 0.23768497 -2.6462917 1.0783933 9.194907 8.1396 7.216031 -3.1292608 -4.5372314 -0.31954426 4.3563447 4.003128 -5.8256803 2.4917848 -0.54697204 11.816438 -4.408438 0.7193984 -2.9397466 -3.2138128 3.3622448 -3.8968039 6.530451 -5.589846 -0.14460719 -4.9485807 0.4719062 1.666082 -7.481365 -8.294658 -1.8495402 3.979995 2.6058273 -2.9118276 -4.723912 -3.5020466 4.8902764 -3.591007 -2.3982818 -0.6984514 -1.5296 7.602565 -5.719823 2.306787 3.2888057 2.223089 5.533879 1.0073893 -1.6599492 -5.4197555 -0.8249701 6.1554356 -8.209511 8.222703 4.42069 1.1727324 4.9633164 5.429469 0.07493355 -13.633634 10.1665535 8.740161 3.0092394 3.1934242 -1.128398 4.0459933 3.625948 -0.92058396 0.3187623 1.2663896 2.1632233 3.9076495 -4.6642137 -4.4893417 8.649398 -4.7364707 2.6010249 2.2693365 -1.6120338 -5.095328 0.45818675 -0.25860858 -2.3388622 5.3520937 0.15795247 2.3104978 -4.7976575 -4.909461 -2.0326493 -10.387335 -3.5379024 -3.295 -7.464839 13.451177 6.192469 -3.3687236 -1.5541074 -3.8824148 -0.12622252 7.320278 -0.9607774 1.2561048 -2.945594 -0.15302041 1.4864535 -7.200993 1.0050261 5.4113817 2.532362 -5.2609444 0.83718044 6.1826916 -0.712361 -2.3243716 2.8356314 -3.2267299 2.0197668 9.647096 2.1541576 3.799227 -2.5017395 -4.476532 -0.3679192 1.729711 -2.1174343 -0.2696735 2.431321 5.871353 -5.3946557 3.1435483 2.4365556 4.112777 3.5520396 1.3506193 0.4299246 0.059970763 6.1627717 -1.4450964 2.165843 2.6649265 0.13274539 6.2149653 0.8024895 -1.5494285 -5.3711805 -4.1991224 0.8821989 6.3750453 -8.008181 -4.5529866 -4.148655 -2.2807207 -3.075966 0.64971936 -6.707473 -0.640877 0.4438196 0.67512786 1.485271 3.0709882 0.83368504 0.6076965 5.0341477 0.21075131 1.2939459 -1.1579345 0.34748504 -2.2039845 -6.754301 -4.5887446 2.9004884 -7.3561697 -2.1354787 4.181518 3.3159223 -6.8049874 -1.3253131 5.407311 3.8937669 4.95688 -0.058206543 -4.2806587 2.4687445 5.949331 -4.7748666 0.75337285 -6.779066 -3.0408278 1.6999288 -3.811207 2.830285 -7.2406645 -2.773405 -2.067295 -2.5567474 5.4243565 6.680672 -0.4042465 -2.822761 -0.15319157 7.327762 11.488592 -8.493153 -3.4406738 -0.034659952 -5.9150352 -4.7645683 -10.987518 -6.8398895 -5.0449595 3.9378562 0.7985461 -3.6996696 1.7509896 -3.9701712 3.740354 -0.5447781 2.0718238 -0.13476375 6.445896 -3.0302477 2.599311 -5.9879556 3.343076 1.436769 -0.8222225 4.698559	U50488 is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of 3,4-dichlorophenylacetic acid and the secondary amino group of (1R,2R)-N-methyl-2-(pyrrolidin-1-yl)cyclohexanamine It has a role as a kappa-opioid receptor agonist, a diuretic, an analgesic, an antitussive and a calcium channel blocker. It is a N-alkylpyrrolidine, a monocarboxylic acid amide and a dichlorobenzene.
91825647	2.7679992 4.3925138 -2.6840138 -2.719116 -1.1981051 -3.8634856 -3.9765527 1.5008707 1.2124795 4.1035647 6.416009 -7.707784 -0.13367787 11.738931 2.88117 -0.3460498 9.165857 -0.3186134 -10.197979 4.1492867 -4.0149765 -7.8252444 -3.0397182 -3.5643318 -3.0053403 2.0357199 0.8552602 12.5812235 -1.2291698 -4.1098204 0.2099139 0.7694992 1.6982443 5.2423854 6.1482987 2.5886536 -0.45029637 3.9944506 -2.6221964 -0.2054705 -3.5416262 0.6096534 6.6113954 -4.899215 -1.8756005 -1.1732324 5.304816 -3.0489671 0.39910296 6.031803 4.3370185 -1.3295723 3.7481465 1.793965 -0.22823592 4.780877 -2.75876 -0.13918959 -2.5242555 -0.3132956 1.5068688 -4.951922 -2.020064 5.4434905 -1.8561404 -2.3677046 1.2184838 5.4597483 0.79418 -1.1763171 -0.8068295 0.47507748 -2.7875464 -0.95523036 2.4802346 -5.4666543 -3.8363652 8.919841 6.4209814 5.0794578 -1.2075891 -4.395292 -0.16854358 3.3948495 0.9860291 -3.3353336 2.6861913 -2.9341965 9.566119 -5.7191 1.5022817 -1.8099796 -0.6739285 0.2927631 -0.9447628 4.0328655 -0.27962342 1.9347951 -4.350567 -1.0515531 0.7161078 -8.877165 -8.850873 -0.97362256 6.1416726 3.0273466 -3.5533185 -5.497346 -1.2317768 3.5944664 -6.3703184 0.5631075 0.72687507 -1.6133853 6.8580494 -5.38382 1.9545889 -1.5182669 3.117334 7.6532354 3.996683 2.4400141 -5.6894965 -3.909756 6.9527636 -9.621775 7.3997116 3.604633 -3.8898401 6.20819 3.7869418 1.4905834 -8.936972 0.89209557 9.702993 4.1849484 3.593243 1.8024197 7.5530314 8.227036 -5.080075 -1.0378977 -1.371776 4.8190165 4.835208 -5.5753055 -4.282095 4.3238034 -5.776454 0.9374936 2.3301907 -1.8174239 -10.720561 1.5503093 -0.9704957 0.17343855 6.4358244 3.4938765 3.8173323 -6.374774 -5.53607 2.1664262 -5.239133 -4.248714 -1.5493643 -3.1538897 9.842736 3.9309964 -3.1906157 -2.5302517 -1.0653908 3.148729 4.2799973 -0.109495744 -1.7632504 -2.4489775 1.9485899 4.9009223 -3.0527503 2.8797867 1.8294749 1.258465 -8.157025 -1.5593476 5.126692 -1.5531479 -3.0309138 1.3027629 1.3623747 2.9855082 6.141163 4.550509 2.567726 -3.264441 -2.164405 1.7717376 3.5255673 -1.4049056 0.6694624 1.0057861 1.4428694 -4.0603647 3.8779144 4.9665456 1.9981741 1.9835855 1.3489043 -1.361661 3.3799322 3.715198 -0.67764014 2.9874396 -1.1451911 -3.5612445 2.1388352 0.27156702 -0.8151269 -0.6348117 -0.57830256 -2.2705743 3.3880272 -5.8249884 -5.214978 1.4702061 -3.7014453 -4.5055394 1.1728562 -1.4924091 -0.28384605 -1.461382 2.264779 2.854444 2.3870647 -1.8856918 -2.2087915 1.6863678 2.340964 0.2057484 -0.48648763 -5.29977 -2.6054711 -4.4064817 -5.474996 1.0369279 -1.3384349 -1.7410896 1.5739514 3.2197862 -1.6060545 -0.70958483 2.4989014 3.9936304 -1.2045453 2.5591314 -1.5683798 3.0645192 5.2142177 -6.1267557 -0.01075054 -2.4641106 -3.3654659 -2.4722075 -4.560025 2.7113023 -5.8604846 -1.8049507 1.2138051 -1.1093645 3.282849 1.739974 0.32652292 -0.6780398 -1.2585717 6.7773895 7.4040127 -1.2992077 0.92740744 0.88218284 -0.24288614 -4.3290925 -8.803807 -5.411626 -2.6784544 2.6197116 2.9036155 -6.445465 -3.829224 -1.1694494 8.82915 2.7156491 0.61813027 -0.88613456 9.807243 -0.093327984 -0.71190214 -8.166316 3.210769 -2.7808492 1.6559377 4.8746142	3,4,17-trihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one is a seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3, 4 and 17 and an oxo group at position 9 and in which the A-ring is aromatic. It has a role as a bacterial metabolite. It is a seco-androstane, a cyclic ketone and a member of catechols.
122198267	5.15024 8.346677 1.9233282 -6.3688145 -2.5554836 -5.75349 -6.2584634 3.0512838 -9.217099 7.119866 10.9202795 -6.0126038 4.507589 1.8736293 1.2446071 -4.8016453 4.5018463 5.2691054 -11.923184 2.6588962 -3.2261803 -3.8008947 -0.6994917 -9.635174 -5.616101 5.618105 4.3976326 11.418531 -5.332226 -6.7758636 -1.0799739 -5.6931252 -3.5569072 5.04444 12.612736 7.0171766 -0.07945548 7.845927 -0.8591086 6.0640526 1.3926228 -7.9570084 -0.55020607 -0.49399942 -7.9715195 3.867555 -0.6745509 1.3726282 -2.9163837 2.5104883 7.972044 5.4311132 6.5462914 6.021003 1.7233669 -4.962729 -1.0897946 0.36415684 1.0474731 -4.5636053 0.807721 -8.530084 -1.0946419 10.104153 3.3044105 0.77638054 2.5495872 -1.0440156 4.9476275 -8.728768 5.206598 -0.94201916 -5.8553615 0.87503934 -2.455519 2.9487755 -4.133784 7.0487986 3.4554412 2.7987118 -4.3230524 0.05016291 2.28458 9.455513 1.5151696 -1.6201316 -2.0817509 0.09650563 9.433478 -6.2143183 2.7026052 3.549034 6.937378 -2.3320007 -2.081176 1.1725609 -0.65963876 0.6196518 0.82634 3.3773427 4.7823763 0.6189047 -5.7600718 -2.422794 -6.727538 5.6095886 -1.5670135 1.3075043 4.3313355 6.078662 -5.2166224 0.5496102 -10.995996 -4.632035 -0.79430044 1.1643709 -6.4774933 6.3659453 6.121929 9.301436 12.97171 -0.07269788 2.6798766 1.3652732 7.2641826 -16.460136 8.207123 11.995579 -4.211449 8.126657 10.004333 -6.259306 -4.2866354 1.9826984 7.4373055 -5.2029624 2.8310707 -0.12020381 12.062925 2.9407408 -2.571014 0.78793544 2.720346 5.658025 8.443516 -14.4376135 -3.3455484 8.1497345 -6.695431 -1.2034659 -1.7099632 -2.0281918 -10.049756 2.6847355 -0.87006354 -0.0033749556 0.16408119 8.4888735 12.876333 -2.1578627 -10.776249 6.9840984 -0.24618858 -5.7769775 8.626218 -0.018136732 2.4946423 9.277416 -3.187504 5.7112026 -0.35074 8.811573 -1.2411224 2.927269 -1.8720953 2.5970702 11.399626 3.5348847 -5.733203 -6.7332025 2.2718623 2.4151917 -6.4583564 -0.06452517 6.4065304 2.8333611 -4.6906347 -1.4080294 3.9578772 7.210817 2.7651825 11.723708 0.561047 -2.7641592 2.5883567 5.6380587 6.1255555 3.6571796 5.613073 1.7181383 -0.08589786 1.809015 1.9974688 0.027421385 2.8609023 -4.6741095 1.1142128 -4.673917 4.120312 -2.0370843 -2.6679204 2.3647532 6.6831956 -8.231972 4.1251764 -4.097631 -0.33346564 -6.6965785 5.88703 -3.5471475 -2.7844381 8.303532 -4.9630785 4.2621927 -15.046916 3.9331484 -6.827036 -0.70405054 -4.479537 5.555846 3.6364944 1.9216006 -0.33286393 -4.4820538 3.7927604 -1.9119773 8.065485 -4.106663 -6.333316 -6.681544 -2.6993475 -1.7838074 1.8725868 -4.19938 1.6017346 5.1036315 -2.7117498 0.3733906 -4.5042496 9.987577 8.20838 1.6599979 -0.4369297 2.9249866 2.9132404 -5.486691 9.683622 -2.3561137 -8.111938 -5.376179 5.304776 -5.285539 -3.377108 -4.203371 2.3564157 3.7852302 7.1452155 -3.5816367 8.285496 -2.5950885 -4.462574 -2.1463177 0.80770063 2.684447 -0.45816833 11.26332 0.094929606 1.8467537 6.231475 -4.803069 -7.5032086 5.6836185 -4.2418065 1.5670164 7.911721 6.385447 0.9616762 -3.2051697 7.17652 7.1131396 6.6269875 2.738599 4.7126184 -1.7993315 2.3838134 -1.7169989 1.6074957 2.2332196 2.6775627 1.9073908	9-HETE(1-) is a HETE anion that is the conjugate base of 9-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-HETE.
257428	-2.5047836 5.542261 -2.3218083 -3.3112645 1.4915634 -4.7649813 -7.3791027 2.1239948 -4.557846 1.1226156 5.880232 -6.5053177 2.9912934 11.246776 4.8787885 -2.2189577 2.7906477 2.0075324 -10.067114 4.7451363 -3.616067 -1.6916014 1.1245294 -6.72409 0.009811655 -1.2142854 -1.8995676 6.7991533 -2.9315574 -3.4555233 -0.39593413 0.26808164 3.2960224 4.046855 0.62600935 5.0322976 1.6862897 1.9885671 0.8732452 -2.0566618 -0.6314776 1.8388878 0.28700086 -6.0463576 -0.81432366 -3.8873065 8.510879 -4.3295994 1.2427673 3.8959048 6.6459546 -0.5860349 3.5932715 4.1874785 -3.0208845 -0.3469372 -3.8054357 -6.2306895 -5.8837857 -0.73253167 -2.8615096 -1.0030246 -1.88503 3.403021 -0.39133173 0.4028593 -1.6760358 0.5800601 -2.667546 4.822393 1.2715117 1.4490174 -1.5982103 -0.32609892 -1.8092654 -1.1681714 -5.7018757 8.332866 7.383109 8.524769 2.2605176 -3.4336662 2.153029 0.5004098 -2.075192 -0.4615778 1.8294578 -4.294917 9.271913 -3.3808608 -2.9457421 -6.213935 0.622442 -0.2958606 2.4420977 3.131659 0.009731628 0.5072345 -4.642899 0.75386834 -2.408162 -6.053553 -6.652488 -3.157261 4.9012766 2.1112344 1.1594609 -4.9663577 0.8330324 1.4248095 -2.8282835 -4.941628 -5.559987 -3.5580285 7.270217 -4.1145234 4.1766133 0.42487156 1.8891937 5.821559 2.9162636 -0.5440201 -6.5184617 -0.8653762 9.821076 -7.014973 5.613347 4.1058683 -0.33777386 2.2600765 5.8496885 0.22606188 -8.854041 0.9855237 9.095599 4.917476 -2.263405 -4.6707544 2.8266304 7.5141106 -3.3962097 -0.5227369 -2.1019685 4.3464036 9.447574 -6.6759257 -2.0569518 0.6921724 -7.3811374 3.2613177 9.638101 -4.23929 -15.9728 3.1491246 -2.8965917 -0.6891507 4.796168 0.9181241 0.57651645 -9.762958 -1.322725 0.659337 -4.515369 -2.2333012 7.893338 -3.7688122 9.945579 5.068671 -2.172752 -3.2415626 -0.5923809 -0.7324439 6.141963 -1.9510475 3.3331876 -3.653106 3.5406528 -0.11828573 -4.145669 1.5714848 7.2796016 -1.102167 -5.2902174 -2.9639401 5.122923 -2.5288267 -7.6690364 4.579723 -1.6221688 0.42370263 6.234005 -1.2696898 -0.75286424 -2.4865205 -6.3440795 -2.553986 3.0110097 -2.5252972 -0.5485264 -0.8214683 3.5186832 -10.296713 2.228933 2.5136585 0.03440913 2.5002546 -0.5533171 -1.8789454 7.1809254 2.9134233 -1.4639015 9.530799 3.1748512 1.8453956 6.1363006 2.0475352 -1.2643207 4.8901477 -0.9217162 -2.9959342 2.9068048 -11.290181 -6.046012 -2.4487963 -8.662621 -0.36446214 8.075581 -4.937822 2.8445542 -4.9818797 1.496391 8.829236 3.0088754 -4.2209687 -2.2011673 0.23125252 -2.0984557 0.16209567 2.680653 -1.337821 0.25832868 -6.2903476 -4.338944 -0.58640414 -0.38091913 -3.5992227 5.099197 -0.3365864 -2.8770895 2.4551897 1.2253144 5.07458 5.003763 -1.263869 -3.464378 -0.6123626 3.801244 -6.0040793 0.62234795 -7.1750135 -1.6806247 -3.525627 -8.582528 4.3138514 -7.0799184 -0.08067193 -1.9645686 0.9329797 1.1782113 5.4124966 3.0229657 -2.2304225 1.2649739 9.214428 9.97643 -4.9616685 4.727044 5.4211607 2.436261 -1.785986 -8.330994 -8.869288 -6.1090617 8.183809 4.727529 -4.074122 5.1258917 -1.1324666 6.0276356 -1.0747546 0.70553786 2.4678607 7.5050235 -2.7496114 2.635145 -3.7744286 2.3606331 0.5610913 0.9088515 5.3843207	2-[3-ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol is a pyrazole that is 1H-pyrazole bearing an ethyl group at position 3, a 2-hydroxyphenyl group at position 2, and a 4-methoxyphenyl group at position 5. It has a role as a metabolite. It is a member of phenols, a member of pyrazoles and a monomethoxybenzene.
135563650	5.4047303 25.857681 2.3862808 -25.570724 -6.7533236 -33.665455 -5.284994 19.321611 3.9248118 27.37815 27.083563 -19.19247 6.6307654 11.733386 14.11274 -23.959087 14.726347 -4.028831 -58.806732 0.2884008 -14.149718 -34.353252 -26.775494 -32.189255 -25.303076 0.811501 10.884355 51.485706 -16.88797 -28.170412 -3.0435226 -6.2363687 4.609768 18.275988 45.9945 17.009321 -3.9313166 30.07121 -0.2080233 0.4996382 -0.40567696 -3.5451972 -4.797177 -24.911085 -30.680437 11.082158 3.3058515 11.586449 -6.8578086 28.814375 37.48116 -12.144725 36.405823 27.280655 36.574768 -14.508907 -9.664653 1.603519 -14.809212 -25.496168 20.820518 -28.714725 10.4839735 38.72654 -14.9748335 11.039861 18.339851 -10.039947 27.004414 -6.258914 14.015803 19.364868 -47.6102 12.668893 -11.321736 -0.47545913 -40.991478 18.721493 12.855334 -5.9745045 -29.067497 -10.370693 -13.459685 12.18784 9.374296 -4.30005 21.136965 5.236134 34.904163 -10.099208 -6.3885264 11.146677 25.992004 6.39367 -9.78097 -0.69464445 31.782005 -0.65715945 15.800745 -4.4099536 26.002405 4.230564 -35.576946 -15.0428295 -11.278551 10.000807 -5.109873 -6.776341 19.48024 26.537413 -23.945024 6.4678197 -32.24072 -4.016865 13.482975 -13.7772255 -20.258234 11.410729 28.628363 38.637188 40.19483 7.873728 -2.1893358 8.423453 16.755882 -65.203835 48.085472 41.3233 -13.979768 38.417606 21.33479 0.098265395 -42.847717 37.194195 49.516754 -3.7144637 7.3719115 6.5668783 72.74363 37.46051 -24.893866 -3.8296297 -4.082559 27.628897 47.44124 -76.118675 -9.183838 38.812275 -53.309383 8.0829935 -1.1046085 6.547338 -56.963318 17.78459 11.363042 2.7530332 38.208225 52.5154 67.701355 -21.78446 -58.821373 12.202379 -25.34783 -27.062372 19.871864 -10.354069 36.960346 34.729206 -40.046555 10.790252 24.490267 45.14856 7.54226 3.507008 -22.024004 -13.04448 57.329494 40.69168 -12.622844 -24.313805 -10.097707 5.744869 -32.2134 -2.0946865 24.66818 6.7651796 -7.6724825 -3.5543826 8.180663 7.234835 10.219758 48.175972 14.387427 -5.2583914 -0.35416007 10.425098 23.38832 2.6624255 1.8549435 13.90773 -12.9222975 -4.6451964 22.403316 33.940273 7.6714315 -4.362746 5.1100903 -8.8724165 11.735149 16.275875 -14.8043 3.0571234 -6.9116645 -26.362808 0.09160818 2.4375556 2.9808998 -0.7368116 38.636475 -9.731831 -6.4774985 24.828423 -21.764713 23.685661 -44.538555 2.4977677 -21.133965 11.66417 -0.48130372 15.122686 2.297238 15.31226 -12.3990555 -19.779764 11.092977 2.6862292 28.482325 -18.728786 -28.388445 -28.456308 -0.83763045 11.2875 3.8845348 -21.926199 12.839121 11.3615465 -0.9664036 -6.471553 -9.627808 23.289917 14.748603 2.7330406 0.78988993 7.2409964 9.428334 0.26252237 15.430153 -36.64843 -15.049105 -3.7306068 -6.0844707 -35.136585 -5.6593046 -6.455429 12.756548 10.874489 15.87358 14.143193 26.56201 -16.432825 -11.326958 -1.3565573 17.507338 1.8687433 25.034868 40.57642 -4.540866 -16.702272 21.244432 10.138252 -20.546904 17.906895 -20.78734 -5.2091885 33.655556 -16.135841 -6.0186214 -11.243482 38.76674 19.139336 34.737087 2.986223 34.578773 -2.1687884 7.5951095 -35.10454 -6.0356793 13.2964945 18.516315 15.887733	4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[di(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.
92207220	-0.8921839 2.638038 -2.3246017 -2.627303 -1.4908463 -2.8400986 -2.0284379 1.9262092 -1.0247054 -0.042056605 4.030726 -6.4747753 1.7243314 8.002375 1.4638128 -2.0712202 2.45077 -0.63970006 -8.722365 4.1331143 -2.5601134 -3.2747738 0.14722134 -4.6124268 -0.87008876 0.3381402 -0.57460666 5.3685756 -2.561603 -3.1117823 1.2270079 -1.0199502 3.6714435 4.1133046 1.3758395 4.6341896 -0.5920123 2.798757 0.39490262 1.4628543 -0.72820055 1.4094542 0.0061641037 -5.2157307 -1.9617954 -1.9370015 3.4245675 -1.2740681 0.33431506 3.5660765 3.656213 -0.9900617 1.0124403 3.9079418 1.2635157 0.15895689 -0.14817654 -2.9164484 -1.8400117 -1.3235443 -1.6929348 -2.3040638 0.42081472 3.9452813 -2.7332182 0.8969743 0.52459097 2.769989 -0.6948984 1.5001953 1.3944314 1.9291588 -2.7922723 -1.0877512 -1.6062473 -1.0038117 -3.1011677 4.1907415 4.1757455 5.7917333 -1.7908581 -2.7681837 0.6779454 1.7303654 1.2339982 -1.8890536 -0.6079233 -0.7498126 4.7383566 -1.5863731 -2.630959 -1.2581723 0.9534925 0.80701166 0.28625396 2.5294394 1.4660475 1.311532 -3.0604162 0.29808977 0.60346884 -3.884315 -3.9064875 -2.7400897 0.6197961 0.2478891 0.8353067 -3.2355018 1.3340434 -0.41698742 -1.4025844 -1.6444094 -4.1414156 -1.9998391 2.029158 -1.9513237 3.9042184 1.4478717 1.1925178 3.3848615 1.3312737 0.6096812 -3.0578656 -0.8880997 3.351739 -5.172757 4.8215656 2.250193 -1.4883024 1.0612574 5.1492805 1.3145025 -5.571621 1.43882 5.68067 1.4510019 -1.597663 0.16383928 5.639016 3.9039462 -2.3034534 -0.55134594 -2.712772 2.7618504 6.6750712 -6.674569 -2.0658054 2.2973256 -3.8303645 1.7292916 3.5551097 -2.3861413 -9.076451 2.1636465 -1.0505577 1.5489479 4.4854074 2.1719031 2.0578978 -4.432454 -4.0996947 0.08330678 -1.7307236 -3.6720045 3.7266788 -3.044488 6.0532928 5.3930945 -1.5239267 -0.68296254 -0.30961 2.2174428 3.326161 -0.32926562 0.34593496 -2.1971834 6.3830705 3.2141502 -4.0352926 -3.3468559 4.719542 -1.1505547 -4.351446 -1.4117332 3.4236183 0.5748464 -4.8639264 1.3187517 2.0668743 1.7019144 4.205463 1.8196421 1.1496062 -3.0508912 -2.3743818 -0.34141082 -0.60379833 -1.8552834 0.8665649 -1.8152987 -1.8187708 -3.1926033 1.3803445 1.5920564 -0.4152076 0.44242147 0.49572942 -1.052427 4.967176 2.4438758 -0.52778757 3.931548 0.86172706 0.5961979 2.2324007 0.32773533 -1.7406666 3.1099217 3.0056036 -1.5925888 -0.060059577 -2.4426804 -4.906975 1.6966605 -6.536999 -0.6073529 2.6262343 -1.3567845 -0.85307544 -1.1156996 1.9884548 7.356579 -1.3141514 -3.7246845 0.40199307 0.7493151 0.03232222 -0.12810656 0.49308905 -0.24248357 0.7272686 -1.5170513 -0.863866 -0.5609376 -0.479619 -2.082077 1.6658039 -0.38079453 -2.8461661 0.87366164 0.58486956 2.7765064 1.7503476 -0.12405988 -2.853084 -0.08026703 3.3640053 -3.4194224 0.78295624 -3.0633912 -1.0031686 -3.8940701 -2.117977 2.2417793 -2.3534443 0.8916521 1.2137241 0.4568188 0.19782606 1.1304642 -0.055736527 -0.7710378 2.7532692 4.3101587 5.250082 -3.6873605 1.591263 3.1281006 0.24723107 -1.5599976 -6.2645984 -3.7742512 -4.0485716 4.198547 4.190209 -2.7454665 2.8047907 1.2865069 3.9053094 -1.4383976 3.7453258 0.3325785 4.7563787 -3.8733847 -0.13065943 -3.7222915 0.40387177 1.1779113 0.5799273 3.4451058	L-O,2,3-trimethyltyrosine is a non-proteinogenic L-alpha-amino acid that is L-tyrosine in which the hydrogens at positions 2 and 3 as well as the phenolic hydrogen are replaced by methyl groups. It is an O,2,3-trimethyltyrosine, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a D-O,2,3-trimethyltyrosine.
12046	-0.5914605 1.495509 -1.1635175 -2.45062 -1.8093146 -3.653536 0.6155523 1.9336215 -0.91665167 0.783059 0.402599 -4.0377316 -0.015466377 -0.52212596 -0.6156187 -1.5649633 0.52318615 -0.6333109 -3.3188686 1.9595838 -2.5673904 -2.9033928 -1.2981954 -3.5678349 -1.2448412 0.59490037 1.0442413 2.413733 -1.8802829 -2.9531894 -0.7670803 -1.5973253 0.6721351 3.8614068 1.8348227 2.6797643 -0.8237959 2.6996899 -0.11680913 3.526197 -1.6381849 0.61619055 0.028353065 -1.0341858 -4.0309606 0.2261791 0.029678427 1.2896385 -0.8758542 2.9224358 2.0869176 0.64927864 0.66479284 2.6268415 1.6713771 0.123043135 0.22609183 0.2580905 0.45406085 -1.266907 -0.23194897 -3.4572787 1.7550793 3.7457647 -2.106575 1.5167975 2.1383083 0.8352159 1.1320742 0.5139556 1.3224393 2.7160075 -2.719319 -0.2174058 -1.4637072 -1.7533132 -2.2560365 1.2655134 0.22283942 1.9667264 -1.9938693 -1.4724371 -0.7834743 2.4073362 1.3586528 -2.4251099 -1.1273851 1.7541342 2.89781 -0.42261684 -0.5210575 0.61683357 0.28591523 1.7543141 -0.22540456 1.2206559 0.14416671 -0.43682796 -1.4898593 -0.22378916 0.8153729 -0.30471277 -2.3105512 -1.7636354 -1.4420506 0.22506383 -2.4664416 0.07905432 -0.8307386 1.7884543 -0.97092175 -1.0891435 -2.512255 -0.424681 -0.54809076 -0.9724227 1.1205466 2.367901 0.7242317 3.0341208 0.92950267 0.9709042 -1.7299488 -0.6983335 -0.062315308 -1.8435763 3.6627092 3.3259687 -1.4600627 -0.15850627 3.3743644 0.1792095 -2.8359683 1.2862518 2.6207175 0.053740487 -0.31231868 1.1079099 6.580605 0.056739837 -1.5567014 0.31799227 -0.34744677 2.4261856 3.536245 -5.250359 -2.1131163 1.6796526 -1.590533 1.0485221 -0.14328204 -1.3728241 -4.054557 1.3147441 0.6914555 -0.10678844 3.4694767 2.3845794 3.404233 -0.57734984 -4.221835 0.695919 -0.4147269 -2.4555788 -0.37415338 -2.463994 4.486164 2.2468746 -2.5622747 0.4745088 0.13738123 2.3859613 1.104763 1.2006512 -1.1272119 -1.0899692 4.7356358 3.5946908 -3.2603855 -3.8037472 2.213933 -1.4827527 -3.2573428 1.6238557 2.7940946 1.817984 -2.1614475 0.49363357 1.08076 2.6253235 3.1454356 3.5158339 0.8547954 -1.7164719 -0.86231107 -0.102502346 2.4436686 1.8189567 0.93864095 -0.65561795 -3.0973341 0.45046258 0.9218408 3.0597897 -1.3408173 -1.3656325 1.9976867 0.39047226 1.8974959 1.9616277 0.4680093 0.28729507 -0.32915425 -1.6609685 2.437513 -0.24122459 -2.8042593 -1.2684934 3.289686 -0.2621364 -1.2002689 2.0779598 -2.9537334 2.5345457 -4.6141453 0.41516858 -1.7952565 3.0392804 -2.4886484 1.8067714 0.9976613 1.3682436 -2.5807955 -1.5953047 1.0410082 0.44958824 2.226038 -0.17525771 -1.6910735 -0.80523425 -0.7783314 0.76858777 -0.37730873 0.44324544 0.6514977 -2.279169 -0.38598722 -0.710572 -2.4491928 -0.65824497 3.3524315 0.6071319 -1.5002202 1.0692163 -0.6466896 -0.4091359 2.6094778 -1.2087027 -0.43181974 -0.08359644 0.5098011 -2.638589 -0.47722158 -0.19717911 -0.03527704 1.2495745 1.8818692 -0.7359401 1.4106325 -2.1544328 -0.7827816 -0.5240171 2.013261 2.4304268 2.1470933 1.0068226 -0.838868 -0.5763664 -1.1070813 -1.4280992 -3.3169236 1.0349867 1.3814017 -0.07183035 2.3644729 -0.65992093 -0.13612461 -0.39782754 2.3707805 0.4388098 4.3326178 -0.96876913 2.4092195 -2.166952 -1.513178 -3.8071334 0.16442475 -0.79416746 2.6869252 2.1127708	2-methylglutaric acid is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 2 by a methyl group. It has a role as a mammalian metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-methylglutarate(2-).
138756152	4.3486714 11.300136 6.1248975 -17.0741 5.7244735 -19.029976 -5.2696614 13.872412 -8.378527 7.9986086 10.571423 -24.228327 -2.870709 -4.7260528 -3.2848592 -10.217614 -4.418668 8.791146 -29.287725 1.7670194 -16.423609 -15.320091 -4.170533 -32.641644 -8.417371 21.788868 2.8708904 19.036764 -12.455779 -15.122752 4.351606 -12.005606 -0.28379327 17.05674 20.970543 13.023339 -15.665755 35.045795 -6.070492 17.537128 -11.135775 -20.826096 -1.6128604 -3.2172494 -24.028034 -0.25790772 -7.477282 11.801827 -1.9584469 24.267784 17.524063 7.907906 16.32048 12.4630785 16.914759 -16.223692 4.1487484 1.3123461 0.721604 -7.3458247 -2.7555215 -28.442867 5.4893446 29.733555 12.722698 0.10594926 -0.7119038 -0.70305836 3.7616074 -7.7555385 -1.1828637 -2.4082308 -12.815194 15.697357 -4.877135 -1.5216463 -6.4669023 16.29937 1.075569 3.3061838 -19.2481 -8.329159 -0.46868938 16.841995 7.3669353 -2.7741625 14.297137 8.003769 30.033085 -13.5321665 6.132509 14.042775 12.034502 -2.3810315 3.8671834 -2.7972076 5.403415 2.1884854 10.621839 17.682991 15.510249 12.082919 -17.09039 -2.004167 -14.615946 12.407621 3.0979989 8.465863 9.079308 21.836927 -13.708214 15.332327 -15.401823 -5.0117636 9.841608 -8.34373 -4.8578663 10.734959 17.948223 26.094248 29.09863 11.684915 -23.442965 -2.0529733 9.768194 -37.73584 20.852055 27.936674 -2.0940382 15.814846 26.554335 -13.021934 -12.648941 15.221451 23.520542 -6.1100383 12.643062 5.404619 35.963177 0.5781802 -19.031166 2.799399 4.2786694 13.7835655 33.11292 -35.279964 -15.028548 29.640797 -22.816725 4.567335 11.599737 0.621231 -18.96667 9.076282 -12.626149 10.753261 20.806849 26.839478 39.42793 -2.8989081 -27.893269 4.6587787 -16.762024 -18.404995 19.235989 3.3333483 24.502087 22.125393 -12.301808 16.887152 10.631582 24.803825 -0.5976009 -0.5449441 -8.14796 -1.2287167 35.41582 18.115294 -31.023705 -32.933224 -1.4557844 3.8755434 -14.61587 4.5686903 17.313845 9.162434 -1.3887061 -2.8551784 14.85843 21.785364 8.129656 30.307568 -8.168018 0.5353192 -1.4851668 7.248842 0.37954533 17.190884 12.733716 3.4934597 -14.729671 -2.2641828 10.223459 12.24242 6.701058 -19.767015 -0.13657632 1.5188774 0.3544379 3.7742722 -6.4228315 -3.3696923 9.069727 -21.416792 -2.5095067 2.2521355 -18.81365 -2.7470896 21.074188 -12.448804 -8.591387 11.318836 -10.645238 13.824236 -41.956635 0.559662 -15.789837 0.85263854 -14.719521 20.689268 -1.5058782 3.9481952 -12.943986 -8.003345 1.21528 -0.20799166 29.35671 2.3907773 -13.963059 1.3280324 -4.120756 -9.956474 6.8525696 -5.955543 13.0960655 10.464405 6.3906283 -9.999262 -10.364408 16.575329 15.507294 -0.5410971 -5.2657743 9.729837 5.722566 -3.2745035 13.7008 -22.685583 -19.622446 -8.402886 0.86893326 -15.559763 -0.3647218 -8.938866 13.275978 -1.7412801 4.8476987 -14.020825 22.22275 -8.169548 -11.701533 -9.276141 1.4611553 4.846743 8.736053 30.814325 -10.37937 -12.927784 19.026697 -7.506966 -11.137849 -4.4153953 -5.2676725 -5.68892 25.074913 5.58133 -0.44592452 -1.925535 20.660883 14.946774 20.393164 3.7874084 21.19652 -1.7111003 8.525505 -23.561554 12.7059765 -1.9546328 13.574611 14.493751	Alpha-C-GalCer is a neoglycosphingolipid that is a synthesized C-glycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is a C-glycosyl compound and a neoglycosphingolipid.
44584621	4.834825 8.715673 -2.1908157 -4.6448493 -4.7818294 -7.067067 -6.6944065 2.7680106 -1.8254207 9.251068 7.941415 -7.4256396 0.10976299 8.114313 2.7321532 -2.2438521 12.222752 -0.563585 -11.46093 3.3811307 -3.2856739 -8.373614 -7.162475 -5.2368507 -6.026233 1.2559135 0.92996097 16.072374 -2.1550255 -7.8549056 -0.25900432 -1.3942834 -0.14617671 5.449859 9.180889 1.0981835 -0.09925942 5.3416705 -1.6686995 1.0176809 -5.099145 3.7780159 10.08042 -5.783439 -5.283328 -2.8177886 2.303369 -0.7135049 -3.1403902 4.517672 8.78904 -4.1777782 4.3894153 4.127585 2.204256 5.0125313 -2.7531993 2.6171153 -2.8923995 -0.20183371 6.9095907 -5.9694605 -2.604906 12.206746 -3.7929018 0.3119679 2.3478801 2.0087428 4.238496 -1.6592462 -1.3026791 3.9968202 -8.746981 -0.3421396 1.9472632 -3.495373 -5.7959895 10.080548 4.7284946 6.1796727 -3.7898767 -4.22247 -0.98348564 6.9467587 0.9990543 -4.589549 2.1596568 -4.30191 11.821476 -3.4416413 1.4778074 -1.5849444 -0.5113264 4.3143272 -1.506154 2.8832414 1.3314961 0.22182277 -6.519066 -3.2912166 1.3849947 -8.263147 -8.804062 -1.9649382 2.4272764 5.720495 -4.388554 -8.851766 0.21572343 7.9879117 -3.8793175 1.2656829 -2.993583 -2.1599753 7.6097045 -6.365838 1.035912 0.42831767 5.7119474 9.775093 2.9099016 2.1132808 -2.986022 -2.7170427 8.672877 -12.248772 9.660138 4.858518 -1.3225738 7.5137763 3.5404506 0.7615183 -13.183468 5.4290924 11.458374 4.2510905 0.4963396 1.0283353 11.729483 9.459402 -5.70443 -0.7995373 0.5727844 6.36341 8.200712 -13.032362 -6.1171494 6.34631 -8.002435 2.667955 -0.64714855 -2.2346504 -13.203387 3.9286225 4.410811 -0.3353152 7.2857113 7.175102 10.586902 -7.9934053 -9.277136 1.7152574 -5.283388 -5.885918 -4.614374 -1.4308649 13.776251 7.1992216 -8.184565 -2.6382728 0.84458846 5.2677903 2.8963573 1.9978449 -2.024433 -4.2387786 5.3144307 8.503628 -5.7793055 -0.5699283 2.216397 1.198334 -9.859974 -0.47774088 7.326579 0.17286849 -8.278025 1.8987331 1.6054139 2.2691529 9.457961 6.1326137 3.7042792 -5.0700665 -1.7580627 1.2338351 9.883181 0.2289817 2.5283823 3.5136364 -0.49830452 -3.725245 5.6907663 10.248774 1.6298358 0.2998808 6.3823028 -2.0373607 5.6003246 6.10046 -0.21634871 3.099294 -2.1414537 -7.560893 5.8328195 0.40239745 -1.5914904 -3.9771178 5.406343 0.15093541 5.3047304 -1.7669523 -8.555146 1.4615934 -9.066429 -3.2408698 -2.0099266 2.5452015 0.6357405 3.9847586 2.3893406 4.929713 1.2370255 -4.59752 0.31178683 3.9176543 3.7661126 -1.980032 -3.7067132 -9.43339 -2.711662 -0.8480946 -5.777823 0.86510193 -5.0260315 -3.5914578 1.2005464 3.0671198 -4.7856045 0.20174861 4.9786067 5.46106 -1.7543228 -0.12129823 0.33909357 5.4315295 6.7013326 -7.775957 0.011509024 -4.3624706 -6.625366 -3.9057238 -6.2571344 -0.94159687 -5.943387 -2.145308 2.1160655 0.14113286 5.710596 -1.5166898 -1.7539828 -0.35619545 1.5169964 10.74968 7.2208633 -1.063465 -1.2717775 2.2953088 -1.9775097 -3.9817715 -12.975749 -3.5583284 -5.2650886 1.5721779 2.1272972 -6.0064063 -3.8936472 -2.7028253 9.81924 2.8731475 6.470802 -0.57953113 12.526005 3.9557068 -1.9541306 -12.077284 2.7650309 -2.72982 3.9295797 9.089738	Scoparic acid A is a diterpenoid isolated from Scoparia dulcis and has been shown to exhibit inhibitory activity against beta-glucuronidase from bovine liver. It has a role as a metabolite and an EC 3.2.1.31 (beta-glucuronidase) inhibitor. It is a diterpenoid, a benzoate ester, a hydroxy monocarboxylic acid, a primary alcohol and a carbobicyclic compound.
504670	-2.6935453 8.661424 -5.244611 -0.342743 0.77099 -6.424715 -9.541562 2.5327368 -5.066891 5.019098 9.022832 -7.41083 1.8724244 11.178277 0.95908487 -0.58238983 6.3781714 0.70849836 -11.05092 7.254733 -9.050435 0.3649448 1.7545055 -8.530021 -1.7324648 -2.603285 0.156035 6.8494487 -1.2718853 -5.7452984 -3.8902652 0.591675 4.8100266 6.8474793 -0.84570706 5.275182 9.051695 1.3356748 -0.9587174 -0.019464193 -3.8666725 1.8646898 2.5700028 -4.6449695 -6.114979 -2.8330739 9.915024 -5.3913846 -1.5672774 -2.1154306 9.349599 3.8177562 4.6175117 1.9494047 -4.002748 0.13653484 -3.737482 -8.946665 -4.4838734 -2.0776565 2.1732712 1.3223957 -0.75019115 1.5800431 -1.6493528 3.9061263 0.6448369 1.2699571 0.6719748 1.5545338 0.0958879 4.457226 -1.6576585 0.16731572 -3.7461205 -4.2417774 -4.865955 5.7907243 12.140293 5.681636 8.014223 -5.655085 1.8714598 1.6183205 -0.28749806 -2.9093246 1.6908095 -0.36507806 10.578137 -3.3533673 -5.6014647 -10.730153 1.948545 1.7658893 -1.3639194 2.3099978 4.0278206 -2.8857858 -8.338387 2.639403 -0.67793095 -4.415496 -3.6740398 -1.0336825 1.1877588 3.453005 1.3907079 -1.742989 0.74041355 6.3077946 -4.367821 -3.9397206 -4.7081556 -6.4130216 2.1196234 -3.109406 0.040382817 2.206435 0.18398109 6.1103153 3.9870024 -6.702303 -7.0539975 -3.38107 7.379329 -7.830681 9.922024 8.231328 2.1797757 6.1685753 7.0543814 -3.2116444 -13.366468 3.7984693 8.962323 4.250517 -1.1471616 -6.7942147 0.90989757 6.090113 -1.5899557 2.8680127 4.513094 6.733687 13.134136 -8.708763 -5.672444 6.769257 -6.9345093 2.6853538 8.426973 -9.665355 -11.339494 4.452778 -2.8297753 -3.4596248 4.127865 2.666892 1.1770848 -7.860539 1.7721992 -1.8857431 -7.4141874 -0.30359888 3.1248684 -5.27022 14.401624 3.176418 -4.7065916 -5.1403403 -2.1666815 -2.027629 11.440547 -0.9733343 7.951565 -5.9881835 8.432755 -0.6636488 -4.7071967 5.3505588 11.107905 -0.19917297 -5.214782 -4.595712 6.4125843 -1.1664071 -11.415371 3.6570773 0.10570489 -0.16940442 15.429999 -0.5241971 1.0979759 -5.64738 -4.48343 -1.3868403 5.7798553 -1.954145 -2.296871 2.4581263 3.2784584 -8.502994 1.3174824 2.4548793 1.2698314 3.6456106 0.18702787 -8.429159 8.986884 3.1922836 -1.5309018 9.948733 5.546258 5.6798716 9.890587 3.792067 -3.873929 5.2376943 -4.1704397 -3.8725927 6.1519446 -11.291774 -9.803323 -6.7980638 -9.939856 -0.7634936 5.599055 -3.6231318 3.320982 -4.530504 5.9313884 16.148304 4.0220838 -3.261526 -3.2812157 1.1071951 -5.1562614 2.7489324 1.3413205 -1.8555146 1.4879601 -7.9467516 -5.2132154 4.1467705 -2.8249118 -2.3187714 7.965637 3.3332255 -9.105058 3.2120934 5.5114183 11.6624975 9.365733 -1.1903194 -9.038483 1.2881453 5.478655 -6.304632 0.11195492 -8.742202 -1.9073572 -2.0942316 -8.687121 2.1909752 -10.380969 -3.4916997 0.8943802 1.0205301 2.2575164 4.322938 3.9657269 -2.021786 4.2615743 10.204294 13.841068 -6.3433037 4.2621937 6.974155 -1.740885 -3.4664862 -11.8004055 -6.2125726 -9.924706 7.9920697 4.5909815 -2.5998604 1.5242516 -4.105103 2.3453288 2.7877903 3.1285856 2.6496346 8.876546 -4.3206806 5.224852 -6.9608836 1.9385625 6.4025326 3.1340551 4.6936145	CFTRinh-172 is a thiazolidinone that is 2-thioxo-4-thiazolidinone which is substituted at position 3 by a (m--trifluoromethyl)phenyl group and at position 5 by a p-carboxybenzylidene group. It is an inhibitor of cystic fibrosis transmembrane conductance regulator, a membrane protein and chloride channel in vertebrates that is encoded by the CFTR gene. It has a role as an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a member of benzoic acids, a member of (trifluoromethyl)benzenes and a thiazolidinone.
19649	-3.0574937 10.63897 -3.7447143 -0.8777617 1.0365323 -23.213024 -4.1580725 -1.1374911 6.342928 10.752333 1.9073184 -11.783546 -9.448209 4.620102 5.0610733 -4.5588217 8.87913 -11.74378 -33.02905 12.315185 -4.8359 -15.903201 -12.286282 -3.4612393 -10.561119 2.9663115 0.58797014 8.279421 -0.65353525 -11.775705 1.7417135 -0.10460168 1.8543694 13.647164 21.699759 -2.8199675 -11.17441 11.995127 3.3047776 0.8057669 -15.285385 6.9714646 -4.5476117 0.065573126 -7.037913 -2.6596324 -3.4024456 5.057247 -5.079909 23.048845 7.7913437 -5.4203844 9.928229 -0.33483157 16.69704 3.3695095 -8.530353 9.567514 -7.9337025 -4.392881 8.622813 -8.128394 3.4233792 9.809915 -9.695203 3.3406992 6.9276195 9.632298 -3.586928 -7.609214 2.3613029 7.7880416 -18.550993 3.929977 -0.803262 -7.7267756 -17.772345 11.027103 0.83756447 11.611244 -12.601403 -9.964321 -11.785095 11.422196 5.086185 -5.9679103 8.8447275 1.1631784 9.852806 -2.7827778 -2.5221138 1.4317721 -5.44802 5.2325587 -3.8513591 -5.0007443 6.844202 -0.8728435 1.1110024 -3.330885 13.474008 -2.06626 -16.340158 0.2759693 15.0135355 2.366557 3.1668503 -2.2209756 -0.6750595 5.326819 -10.830689 9.02146 2.4672525 -1.5478604 20.54402 -12.996293 1.7674137 5.606898 9.491253 10.352722 8.731257 1.4086982 -11.406219 -2.754863 5.8704767 -21.229431 20.16722 10.967809 -11.576321 9.633214 3.857975 2.3965206 -11.86393 19.99981 20.412645 0.07224333 3.6324368 -4.5714746 18.304152 14.578233 -6.9962792 -4.0380397 4.2443194 2.5980992 22.83993 -6.841067 -11.271448 20.305952 -18.743027 1.3095094 9.263975 5.4481854 -8.199051 3.2899194 1.5590192 5.8008275 21.348352 10.660579 19.855364 -7.0163918 -20.597446 0.2662117 -7.1275473 -0.84657633 7.781983 -3.9271455 33.09713 9.879804 -12.741158 -5.681013 4.7937546 14.16688 9.233964 -1.3442327 -2.3538923 -0.7206794 12.773588 13.200437 -5.3725004 -7.227111 -11.71323 0.31794384 -12.279155 -3.8767219 3.5526462 -4.126687 0.5153494 -10.816761 7.4091806 0.028915852 13.582745 8.32534 2.758914 7.043111 -3.3767424 8.754507 6.481158 1.2652564 4.7787943 2.2978585 -1.0167172 -5.6544633 6.1278667 16.039785 6.9070277 -1.5603144 0.5098721 4.949929 4.155865 11.2276745 -0.056740105 1.1408106 -6.959096 -8.191837 -2.290495 9.344886 0.20728135 2.5500264 5.781682 -5.246105 -2.782194 -7.213633 0.23334458 9.653034 -6.657681 -7.8504734 -11.652385 -3.8366377 0.5496196 7.6309714 -2.5748847 1.987816 -1.1054636 3.3811007 -3.1895263 5.659684 11.312303 -3.6382387 -11.224067 -9.22122 -2.0068626 -0.4117554 -1.4705163 0.2822636 4.168836 -1.1195005 1.1559486 -6.483693 0.6789807 -0.8831898 5.250853 0.3746472 -9.410909 13.190366 8.661836 15.900301 1.2838933 -19.231497 -3.1160529 4.676099 -7.9454236 -7.17112 0.1788975 -4.964377 2.8658013 -3.3330922 7.9919324 10.772316 10.959996 -0.34907958 -4.85091 -1.0460129 1.9043608 2.4810712 12.435648 10.614086 0.7329341 -3.2690718 7.6024785 6.266873 -2.054978 -9.376288 1.7715869 -0.58586496 10.566894 -12.177013 -5.7456403 -4.408826 10.749446 2.1016579 5.7070994 -11.121248 18.226746 -0.08009342 2.0953014 -17.592272 0.23488283 -1.9883735 9.793789 7.942764	Streptomycin is a amino cyclitol glycoside that consists of streptidine having a disaccharyl moiety attached at the 4-position. The parent of the streptomycin class It has a role as an antimicrobial agent, an antimicrobial drug, an antibacterial drug, a protein synthesis inhibitor, a bacterial metabolite and an antifungal agrochemical. It is an antibiotic antifungal drug, an antibiotic fungicide and a member of streptomycins. It derives from a streptidine. It is a conjugate base of a streptomycin(3+).
6454626	-3.0643604 5.221186 0.45161095 -1.6430712 1.1577268 -11.891503 -3.4902508 1.2899767 1.7329135 2.4954295 2.4838495 -4.7461233 -3.6514192 7.738592 5.276847 -0.8358074 3.4768212 -2.76503 -14.611978 6.146229 -5.4511623 -6.756033 -2.4673061 -4.9905305 -2.415741 0.6479254 -1.6842495 5.7553744 -0.32442552 -4.6388936 0.10128482 -0.9193885 2.9205322 4.1873245 5.703279 1.9134218 -0.259834 4.2464666 0.49048018 -0.029878661 -5.9666724 3.1952121 0.36463457 -2.7370193 -1.089154 -2.1987443 4.690874 -0.57942164 -0.22056437 9.0918455 6.0126014 -0.7965325 5.1247454 0.17605752 4.0001097 0.13850127 -4.6293273 0.49684545 -4.239082 0.6828132 0.08052893 -1.8880792 -0.9025732 1.8675591 -2.8859537 0.8353497 0.07202591 1.4827446 -1.633312 -1.7437383 0.035382718 3.2932186 -4.353276 3.1814697 -0.90883464 -3.2737212 -8.59617 7.910942 2.717126 4.980097 -1.6311984 -3.9823248 -0.62217516 0.002889514 0.39411548 -1.5885739 3.6967459 -1.7755986 6.146679 -2.991597 -1.7202209 -5.291053 -1.1427574 1.3718286 0.5310919 -1.0904795 2.3342988 1.6639813 -3.2771502 -1.4409256 0.41709673 -3.2554045 -6.5145783 -0.8351195 6.3362045 2.69559 -0.044728562 -3.718528 1.5500562 1.5345472 -4.2568073 -0.34078085 -0.59583473 -2.0905445 9.543709 -5.897151 1.0137053 2.2227943 4.33041 5.04685 3.6553295 0.6005625 -6.2847033 -2.5389593 6.988942 -10.972372 7.344403 6.281398 -5.44256 2.634005 1.7173132 1.9398465 -8.181827 4.9610014 11.354517 4.651203 -0.11264488 -5.405001 3.88994 7.993224 -4.3048253 -0.14677037 0.73121274 3.2724576 13.325254 -4.381373 -3.4226217 5.2173133 -8.044572 1.9764117 9.865954 -2.5349245 -10.554973 2.6791332 -2.1886091 2.2182474 7.4757776 1.5597181 6.4794827 -7.472342 -5.864572 0.108117506 -4.4492245 -1.4320371 5.6482143 -1.6940644 15.20465 4.960414 -4.971133 -2.8784738 3.021872 2.7770474 5.487039 -0.9753108 1.8506386 -2.1557186 5.441002 2.8869023 -5.049555 -0.026134372 0.56340146 0.5625564 -7.6572275 -0.9652943 2.5231743 -1.399406 -3.8483481 -1.3738469 -1.8106184 -0.51161075 7.0750566 -0.49799278 0.74482226 1.2122812 -3.0876296 0.05964297 2.8041315 0.29671693 -0.51375735 -0.5198103 1.9730132 -6.5720577 3.5214093 6.278342 1.8629737 0.99410826 -1.5784419 -0.7230369 3.8481424 4.5978703 -0.1111999 3.111643 -2.559102 -0.16516691 1.2053998 4.175088 -1.4896214 2.556972 0.41161847 -4.558101 1.3321089 -6.765959 -4.0688844 -0.11403261 -5.044791 -3.0830333 0.74459785 -0.19757777 3.393473 -1.2808939 1.7540988 6.873676 2.8652508 -0.9313175 -3.9037135 -0.55485916 1.8655405 0.547601 -3.2304804 -3.127283 -1.733244 -3.967286 -3.0161796 -0.32162753 2.2416148 -0.14750323 2.9845157 -2.6601224 -3.8937593 0.17693897 1.9136032 5.2200146 0.43225765 1.5368977 -0.39672673 4.0427065 2.2015355 -7.0982714 -1.7977973 -1.8594801 -4.859824 -2.3285496 -2.7677562 2.6449056 -3.8765774 -1.6926374 0.28979772 1.6293771 3.3790057 3.1468763 1.9813004 -2.1901834 0.9141928 5.6037326 11.421826 2.394416 1.7234653 1.462315 2.7105587 1.6246073 -4.183077 -7.000579 -2.0912812 5.1688466 4.8185897 -4.6032324 0.7325753 -3.4556308 7.695944 1.3232268 1.3949369 -1.029357 10.100729 -2.2883265 2.4115453 -7.046287 0.032401294 -1.9831795 2.9079235 3.48706	2-naphthyl alpha-L-fucoside is an alpha-L-fucoside that is alpha-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is an alpha-L-fucoside and a member of naphthalenes. It derives from a 2-naphthol.
54675850	-1.1143558 3.04556 -1.3145297 -1.6278529 -0.45777625 -4.2540317 -3.0682545 2.1619754 -1.1288285 1.0645097 1.8304658 -2.696333 -0.12597682 1.9504596 1.6286471 -1.1879382 0.9540723 -0.115853 -3.8857963 2.0939817 -2.16186 -2.0096648 0.20903556 -3.6021802 0.17916828 -0.938201 -0.3559956 2.022025 -1.0932773 -2.928804 -1.3541199 -1.1249288 1.624446 1.5590029 0.08725825 3.384472 1.0976592 1.3146813 0.17463076 1.7535032 -1.9929726 1.4470701 0.7902984 -2.168849 -1.0566672 0.048815183 2.8526142 -0.92627734 -1.61478 1.0954725 3.7050388 -0.025403365 0.86102146 2.2928798 -0.65890074 -0.91042924 -1.9727225 -2.8585434 -1.8219849 0.27582392 0.024789732 -0.70966756 -0.8171578 -0.0821659 -1.3528416 2.1338127 0.4829482 1.3067782 -1.1020235 1.4098586 1.0230871 1.2675197 -1.3318614 -0.4156926 -1.4696752 -1.3745937 -2.5007372 1.9972876 3.0412402 3.2432454 0.9563301 -2.7943745 0.40302765 0.23943718 -0.5590664 -1.2816726 -0.55741996 -0.055073448 2.4316502 -0.4254244 -0.48331532 -2.4457352 -0.09777592 0.66077393 0.04371401 0.55319643 0.77994645 -1.1314963 -3.82985 -0.04639931 -1.1123286 -2.0893135 -2.7947218 -1.7175136 1.7652234 -0.3648278 -0.2597174 -1.6032436 0.83035326 -0.12687464 -0.3104767 -1.5471406 -1.7626818 -1.3151753 2.8997853 -1.2511847 1.6812314 0.74438375 0.89341545 2.9087894 1.0991021 -0.7820118 -2.459969 -1.2720019 3.1405578 -2.0310884 1.9665371 2.7826133 0.16106346 -0.37689784 2.3998754 0.85720617 -4.019926 1.1247876 3.0309222 2.5193517 -0.8484902 -3.4936206 1.9959581 2.741372 -0.5208567 -0.4204639 -1.6480129 1.7033843 5.068855 -3.8724494 -1.1019669 1.1408271 -1.8089767 0.87150204 3.932787 -2.6838062 -5.591871 0.7211226 0.010229632 0.032673985 2.7087588 -0.48747957 0.4063939 -3.0601313 -1.258641 -0.68627 -1.0870038 -0.30880964 3.0061598 -2.4383059 5.1091437 1.5072749 -2.6481633 -1.5060823 0.17182982 -0.74049854 3.4815774 -0.9371892 1.446716 -1.1395162 3.122911 1.1783166 -1.7953966 -0.3945679 3.6542542 -1.3150567 -3.959452 -0.6284962 0.79989517 0.028574884 -3.689934 1.2922013 -0.66634303 0.092564575 2.8407419 -0.54424965 0.29744118 -0.28262284 -3.629152 -1.1525788 2.4513118 -0.5200615 -0.7456743 -0.78691757 -1.2754664 -3.827918 0.025115684 2.6683664 -0.24486865 0.11519491 2.0236893 -1.4416863 3.4789352 2.2552521 -0.87514955 3.3102396 0.54648703 0.12259128 3.7128983 -0.533584 -1.9942074 0.5569191 1.2623544 -1.6927395 0.5110206 -2.3082738 -3.6918278 -0.32760864 -3.6639476 0.44575995 2.64549 -0.20120284 0.41313952 -1.9807844 0.8496711 4.5198655 0.3743136 -0.39164028 -1.0216471 -0.6336963 -1.7150393 -0.3663578 0.56149185 -0.47203618 0.009914469 -2.2318933 -2.177696 0.86981523 -0.12030757 -2.8506937 2.0135794 0.74388427 -2.0859993 1.0308326 1.7215494 2.159215 1.2834462 -0.5403447 -2.1545825 -0.27310434 2.115818 -2.2350621 1.0830771 -3.060884 -0.39753962 -1.9664727 -2.2406757 1.1215308 -3.0916765 -0.99563855 -0.41427886 0.6850852 0.23369062 1.1776686 1.6268493 0.13500802 1.8673695 5.2645392 4.208073 -1.392617 1.7660048 1.973453 -0.5614602 -0.53748184 -3.1473763 -2.6969843 -1.2853861 2.5469353 1.7572625 -2.0529294 2.0902379 -0.52507114 1.6257961 0.21107578 2.14364 0.35428753 2.401972 -1.5560248 1.2102623 -2.2060807 1.260917 0.2493737 1.54127 2.8793337	Salicylate is a monohydroxybenzoate that is the conjugate base of salicylic acid. It has a role as a plant metabolite. It is a conjugate base of a salicylic acid.
5344	-0.67627037 4.119765 -4.3026133 -3.0132012 1.6464486 -4.26803 -5.4004064 4.2585516 -1.5307311 1.828395 5.805495 -6.40666 0.85615945 7.952727 3.7259147 -4.807104 1.9890387 -1.5427512 -9.580373 3.7711663 -5.000029 -2.4787507 -0.91529286 -3.7710173 -0.4046356 -0.8913187 -0.14453638 4.7510166 -4.116831 -4.332482 -0.63949585 0.4162733 2.6837163 6.6137815 0.68869245 5.9993324 1.0359105 3.2966502 1.0226578 -2.120654 -0.51930296 1.488327 2.0407648 -2.2231665 -3.751675 -1.340589 7.7666855 -4.2703032 -0.8242043 4.1518226 4.126539 0.4680185 4.1906867 3.8779175 -0.76426315 0.982715 -2.7011983 -3.3624582 -4.223322 -2.0419748 2.353491 -0.5731076 0.5203629 0.04174602 -4.743655 2.3169813 0.21083051 3.3124585 -1.6700317 2.3998895 2.1708648 -0.7566945 -2.992605 -1.2801493 -2.7742014 -0.73594415 -4.731607 6.0017233 8.286534 7.8978376 1.343307 -3.5459402 1.1914972 2.7602184 -1.5126165 -0.9455606 -0.9214872 0.23933955 6.4403996 -2.483596 -3.6777015 -4.6502833 -1.1065774 0.9139913 -0.17439422 2.2715642 4.586099 -1.4269707 -4.4784145 2.4145596 -3.431067 -3.9813185 -5.660251 0.1180329 3.0720484 0.006188063 0.7964263 -3.337726 2.3891563 0.63051784 -7.3809 0.12194142 -1.9870242 -3.9976604 4.552047 -1.9534988 3.6818407 1.4972862 -0.11814828 7.8570275 2.9482183 -1.5481379 -4.9729342 -3.4649487 5.9684396 -4.0920496 7.299479 1.1180083 -0.3348302 3.478206 5.3168845 0.7262614 -5.2032576 3.109804 5.7401533 0.47080964 0.39347982 -3.659721 3.4490867 6.0846205 -1.7689388 -1.5868222 -1.488744 2.2362282 8.235581 -3.9035828 -3.6364439 4.6852593 -5.8461494 -0.67171717 7.4409 -4.7676497 -6.9707413 0.4631536 -2.396569 -1.4226692 3.1876268 0.6504016 0.6180565 -5.9714575 -0.21045278 -1.6477993 -6.0749617 -0.35670957 5.227151 -3.5973186 7.087243 4.1912546 -2.440599 -2.5177555 1.1509111 -1.9889734 6.296873 -0.54785085 1.8675189 -1.1534872 5.041857 1.8302906 -1.4237915 0.3386535 4.1189647 1.4974391 -2.1724324 -1.8255496 2.4283204 2.49169 -4.3275833 2.722587 1.0670834 0.17412797 7.7745523 0.30980852 0.1431376 -0.7053375 -2.802505 -3.5537148 0.6870272 -2.1514285 0.074973494 -2.1080394 -0.3842771 -9.092231 2.0170403 4.00497 -0.4222152 3.7801821 0.72979814 -2.2052836 7.2578025 4.5088677 -2.824428 7.394915 1.7681811 4.438476 3.5320227 2.4678912 0.26768225 4.412013 -2.6860716 -1.8789803 -0.5134653 -9.315881 -7.337879 -0.85362005 -4.632449 -2.095158 6.740846 -3.5210407 3.4602938 -2.3852313 0.7274564 9.714746 1.3193238 -2.1891603 -0.5730541 1.6861962 -0.30982938 1.308079 1.7956712 -0.16265523 1.5526959 -4.4672155 -3.3695514 0.36084896 -2.7155159 -1.7380438 6.5294504 -1.2271967 -3.565275 0.40768176 -0.054766804 4.271038 5.971976 -0.24733332 -4.939028 0.094116375 2.9755073 -2.6407876 0.80364203 -6.287282 0.788993 -2.1196034 -2.8158348 5.7083592 -3.810954 -1.0533578 -1.2885977 2.8997772 -0.7829404 5.741399 1.3533149 -0.02959203 2.6274934 5.292139 8.129633 -6.2352343 3.4541357 3.6685612 2.8813748 -0.7876032 -5.352823 -5.3064127 -1.8807297 7.579262 5.0172234 -4.496497 3.849616 0.4571281 3.776312 -1.8050736 4.239222 -1.205395 5.522454 -3.1965652 0.777843 -4.5633774 0.42276716 3.0622826 -0.5356971 1.3185134	Sulfisoxazole is a sulfonamide antibacterial with an oxazole substituent. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms. It has a role as an antibacterial drug and a drug allergen. It is a member of isoxazoles, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.
70678745	-10.898076 11.848693 -11.451971 -6.299358 -5.936901 -18.173225 -6.575686 4.0077443 -5.6353774 5.0925136 2.6508763 -20.036173 -0.9848365 6.8286786 -3.532724 -6.9275317 3.0341773 0.33311534 -25.150902 6.5826626 -17.567547 -14.06405 -6.718114 -14.283715 -6.7773867 3.0495324 4.3524637 15.810453 -8.64924 -16.113789 -0.95707583 -11.715535 2.3046641 14.591352 11.101289 11.082062 -5.6038547 2.1430037 -7.0934772 10.876266 -2.0589333 3.03952 -3.3969455 -8.038318 -19.649105 -12.840443 7.3707623 6.3816447 0.9716082 15.255017 14.329354 2.0066514 7.7377706 11.850795 2.3039403 -2.1947496 3.3887835 -4.546219 -6.750074 -4.087901 -3.085453 -1.800867 5.769712 10.400373 -11.804356 5.478946 16.140448 16.230703 -0.5154269 1.1740696 -1.9872988 14.43906 -19.569893 -5.862878 -0.78224266 -9.702405 -17.422459 14.345013 12.099426 23.222858 -5.521632 -11.294394 -0.04227311 16.54987 4.973428 -4.9250736 7.2329493 -0.3757162 21.460983 -10.341936 -5.685497 -6.575268 -1.2346941 7.7591395 -8.615492 11.896431 1.8801304 3.8985293 -11.852801 -0.6116444 -1.7154573 -7.2210197 -18.939594 -5.6588764 17.99051 -3.4867575 -1.3439045 -7.874595 -2.8118403 17.968632 -13.392839 -16.836462 -19.88577 -3.5879555 14.560199 -6.2610197 11.231092 6.30582 7.488001 17.299227 6.267994 -2.5151649 -18.442245 -4.2409563 19.54592 -24.6238 29.450882 16.815395 1.288693 13.228679 26.712315 -6.521447 -20.465363 16.259188 24.677309 0.65670305 1.521727 -2.4081483 19.369856 15.013048 -5.5317664 -10.419104 -4.449968 17.536623 27.276087 -15.252907 -5.049144 13.121119 -18.637596 -4.444325 11.781369 -7.133928 -35.531967 7.6622057 -1.3434006 -8.94754 21.314047 4.7117305 13.1194935 -21.246891 -15.104584 4.7801466 -20.538221 -11.662109 10.138007 -11.838337 31.460596 15.178839 -14.399856 -12.535736 -8.165448 14.595945 14.26972 -2.2981286 -2.042039 -16.402466 16.337317 21.561037 -18.319239 -10.541722 9.911025 -1.6666449 -13.308223 -2.7148943 13.177425 -4.7096634 -9.337515 13.92177 9.958842 5.181056 18.759338 11.433426 6.361348 -9.044276 -8.376651 1.435029 10.17947 6.7594056 1.001858 -0.21761882 -6.0599732 -20.835264 7.372033 20.356524 -0.5511439 2.5732198 8.562807 -6.199102 9.349761 6.2631626 10.269207 6.227689 6.522637 -0.93201935 10.465206 9.811275 -7.807972 2.2634277 -3.1527824 -3.1205084 6.7179933 -17.276628 -12.435043 0.38578993 -26.190329 -4.577978 4.7084856 -4.2153654 -11.635951 -0.62826943 2.9143724 13.3788395 -2.9460623 -5.3922014 1.5357065 -0.82457596 7.6878533 -2.5457652 1.8378667 -3.5420656 0.84847355 -7.853056 -6.7781715 -0.77157986 3.6584048 -10.812995 4.910153 -2.9490588 -8.521122 0.8513141 22.850182 12.347965 -5.882756 8.10806 -11.128981 6.3404813 17.25885 -11.734939 0.9634924 -6.6139145 -2.6973367 -15.233271 -18.582535 4.387862 -9.775216 1.9432704 3.0879085 8.372108 12.969728 3.381782 2.5224001 -10.427065 -0.7621236 15.418721 19.909756 -9.170005 6.042875 8.706768 -4.0127406 -9.840378 -27.418098 -8.465512 -9.585538 16.408594 19.561754 -8.946006 -2.2963586 4.775765 21.454315 -1.5563349 11.548017 -7.484916 22.435162 -10.414524 -1.853688 -18.376015 7.5919003 -2.8054922 -0.46748906 12.473691	YM-47141 is a 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has a role as a metabolite, an EC 3.4.21.37 (leukocyte elastase) inhibitor and an antimicrobial agent. It is a cyclodepsipeptide and a macrocycle.
13895607	5.1712494 8.551736 -3.9278424 -0.5073992 -3.6228402 -3.0513473 -6.2446795 -0.027785748 0.08715168 7.322047 3.0009599 -3.0971742 0.9786397 13.4858265 0.6966042 -0.26848233 9.957367 -1.7006896 -7.3265057 6.4413195 -3.963572 -5.0734067 -8.135866 -1.3924978 -5.3723526 0.4063052 0.75936437 11.431157 1.5121045 -1.0782181 0.8501164 -1.2988626 -1.5686606 4.2345114 7.6230865 -1.3977518 0.53633 3.5330348 -2.6111343 -0.9317044 -3.3912437 0.788733 8.341197 -1.3418232 0.437963 -7.550918 1.5031397 -3.7662566 -0.8405224 3.3437777 6.5857177 -1.8538226 3.580353 1.6389018 2.488351 4.638008 -1.2459166 2.295106 -0.58429515 1.5522903 2.3880394 -3.2125735 -5.069835 6.7412567 0.5166082 0.5497627 2.2263577 4.601524 2.5979996 -1.6823208 1.0582979 1.5723828 -1.2063073 -2.1769202 3.4530256 -3.6323428 -4.230877 9.042036 5.9009256 5.3208685 -3.7944639 -1.7624683 2.723205 6.05724 2.1488175 -4.818926 3.1204536 -4.019338 10.309451 -5.035189 0.72826815 1.5469495 -2.6156955 2.1697493 -4.8368664 1.373496 0.46807554 0.20812017 -1.7283852 -0.80327916 3.3808637 -7.8169622 -7.963978 0.34735253 4.3950872 2.4306674 -2.9465735 -3.9573658 -1.6495844 2.4826245 -3.3144236 0.4876078 1.994238 -0.017887272 4.173715 -4.2964997 -1.4624736 -3.5624573 6.281961 3.7274566 1.1412648 1.4828179 -3.3777807 -4.0944395 5.030957 -7.483632 5.4513183 -0.1697033 -2.3253841 5.5085974 3.0599458 0.49315417 -8.723053 1.4647391 8.879549 2.2477176 3.7253695 3.7930562 5.02146 6.573864 -2.7911587 -2.588051 -0.32855695 4.7155647 3.188184 -1.7580631 -2.4299376 4.475469 -6.20092 -0.29167858 -1.7137644 -1.3573476 -8.09782 3.487895 3.367758 -2.3820934 4.560711 4.571658 0.94256794 -3.8118706 -3.8268871 2.8596237 -3.8511386 -3.824131 -4.6208224 -0.8501494 5.9916573 1.9865384 -2.5261412 -3.065059 -3.640477 1.6680546 2.4400358 -0.82724935 -1.1950665 -2.583169 0.96090966 4.1872067 1.8016694 5.6114507 1.0537387 4.374777 -3.1080494 -2.096203 3.110024 -3.3694963 -5.730145 0.47919798 4.427676 1.7585362 5.033107 3.4974508 1.7300303 -1.8906509 -3.0550265 1.4701128 4.8085036 -1.0849297 2.9954734 3.863648 1.6528333 -4.868144 3.3165317 5.1559634 2.259259 0.2993162 1.2916776 -3.7415302 2.6933115 3.5321546 1.9366686 2.0984318 -1.0504068 -4.581071 0.41180983 1.9748231 0.13988163 -3.5095348 0.84999 -0.87996876 2.4464252 -3.07592 -1.2508101 3.049966 -3.963521 -4.69985 -1.6592677 -2.0578942 -1.4709516 1.324218 1.9167542 -0.46831983 7.523944 -2.717745 1.8407639 1.9525785 3.313668 -0.32014173 -0.59361917 -6.1154795 -3.3920555 -4.8624773 -4.3831286 -0.7586709 -2.5614934 -2.4945834 1.3940363 0.6344732 -1.8161685 -4.515055 2.1936493 5.4037848 -1.6213946 3.0777116 2.3023427 4.0644255 6.109038 -5.113985 -0.035925835 0.35169277 -5.0503087 0.79871905 -3.1790843 -4.275531 -8.600605 -2.8105035 2.2533607 -1.5239786 2.0477176 1.779091 -3.5533304 0.1304572 -2.3205376 4.939245 2.393075 -4.4126925 1.6178197 2.274471 0.31482765 -5.143196 -11.3358135 -3.8459244 -3.150408 2.837594 0.79424953 -6.713939 -8.394783 -1.5774301 5.579661 1.9880787 -2.2799573 -1.3746018 9.828201 2.1666052 -0.7844662 -8.117491 4.4767466 -4.1808586 -1.9975954 6.9598365	Verlotorin is a germacranolide isolated from Laurus nobilis L. It has a role as a metabolite. It is a germacranolide and a peroxol.
104770	0.8127346 0.88388425 -0.08635414 0.24291784 -2.9425242 1.0260062 1.967239 0.7020651 0.09427127 0.73718697 1.8538661 0.064071275 0.96538997 -0.9450208 1.0304325 -1.8465083 -1.1990664 -1.2414036 -0.79509485 0.98593915 -2.2376902 -0.4305419 -1.355363 -0.51107144 -2.0914989 0.09918325 -0.8010204 0.24329339 0.37000054 -2.3753772 -2.0212896 -0.55543876 1.074673 0.58054644 1.0171114 -0.5065127 0.24595356 -0.7266718 1.7096356 0.39739347 -1.4333746 -0.9974996 1.0418452 -0.42848718 0.10033612 0.90751857 1.8039681 -1.5582892 -1.8555092 -1.4763447 2.1150093 -0.87843865 0.9395298 1.09672 1.3672397 0.80512065 -0.3052367 -1.5693811 -0.22516641 0.6751596 0.25592008 0.24115017 -0.6221663 -0.10055119 -0.3844694 1.2893424 1.2535915 -0.21074925 0.21331415 -1.603431 -0.37681437 0.59843934 -0.86682045 -1.062251 -1.1806614 0.009938315 -1.1311289 0.81618494 -0.07377141 0.308628 -0.9305351 -1.0334104 -0.3795446 0.18274273 -0.06759624 -0.57521397 0.088076785 -0.1358 1.0771118 -0.20727703 -0.035383873 -0.6013745 -0.26728168 -0.7887194 -0.37989318 0.33381546 2.128391 -1.197045 -0.32912076 0.3225292 1.1537937 -0.57963574 -0.11966879 -0.47962937 -0.22279644 -0.39508694 0.7593076 -0.4668956 -0.08097622 0.4430827 -0.38507953 0.62872136 0.33146787 0.19818324 0.11087142 1.8647716 -0.1105367 -1.8226225 0.8676757 0.156124 -0.21920508 -0.92246723 -1.3876858 0.614431 -1.0572002 -0.795038 -0.26936176 1.3953938 0.96672106 -0.2953914 0.8792193 -1.4164956 -1.2687457 -0.25931618 0.097513765 0.42688808 1.426212 -1.213806 0.7760302 -0.53452283 0.7610118 2.2355537 -0.044882696 0.9780511 1.8742496 -0.3688964 -1.1816881 1.9062082 1.5737984 -0.067768395 0.74571574 -0.25785533 -0.3484618 -0.21790273 -0.34491664 0.961728 0.24454826 0.15275645 -1.3729218 0.0039428025 0.24370149 0.47826496 -0.4228396 1.5466892 -0.04037886 -3.433363 2.027215 1.0046059 -1.1943998 1.7238891 -0.030903727 -0.6198379 -0.17929618 0.6532289 1.0694294 -0.87436104 0.027942885 0.25330067 2.126482 -0.35505244 0.11395056 0.4440646 -0.5776605 -0.7651035 -1.3544292 0.5812319 -1.8483217 1.3344314 0.4412888 0.82880664 0.84311384 2.1666625 -0.011144776 0.24741587 -0.39007124 -0.44774985 1.1111403 -0.2210663 0.7950258 -0.068960756 0.030610368 -0.4600768 1.7257938 1.4197303 0.58215284 -0.31964034 -0.32642174 -0.77023053 -0.11112139 0.58582354 -0.51323533 0.7971684 0.71213144 -0.017792039 2.1698124 -1.0169533 -0.6575643 1.2181288 0.5679624 2.812438 2.3288927 -1.9743243 0.15407015 0.45750254 -1.9886363 -0.53418803 0.50459015 -1.5326524 0.059407514 0.039791003 0.8566321 2.0246623 1.0103625 0.72814053 0.5117901 -0.7662591 -0.6694189 0.98510456 1.3128121 0.32105786 1.2517393 -2.7926064 -1.4185903 0.85074914 -0.6089839 0.028874338 1.3326097 0.4221393 -1.5507004 -0.60460275 0.03606538 -0.679816 2.3408537 0.9782169 -0.14770475 0.7563723 -0.2463202 -0.6763857 0.21869491 -1.1445508 0.046947405 1.0106765 -0.9862584 0.28916693 -0.31133825 -0.7107564 -0.5588952 -0.7224287 1.9154655 0.32738584 -1.2377602 0.8444606 1.0197399 1.2354362 1.29167 -1.4564909 1.8708991 0.41935104 -0.22434655 -0.9171729 0.58941203 -1.3018303 -1.5532885 1.1108885 2.164313 -1.6355598 -1.1079199 0.6085803 -0.35213754 1.1898291 1.7470522 -0.054957747 0.19101512 -0.81460464 1.6203059 0.14486352 0.33780268 0.74460375 -0.040335223 -1.0498158	Chlorate is a monovalent inorganic anion obtained by deprotonation of chloric acid. It is a monovalent inorganic anion and a chlorine oxoanion. It is a conjugate base of a chloric acid.
9964	-1.4654694 3.650783 -2.073832 0.33993506 2.8437092 -3.283852 -6.8472877 -0.22548395 -3.3037965 3.5976079 4.067451 -2.5826013 -0.7362333 5.022085 -1.0012965 0.8174241 3.9971933 -1.691861 -6.7293406 3.2738543 -6.395353 0.13398781 2.2452893 -3.5220745 -1.6528506 -0.715748 -0.123490326 2.9551816 1.2398318 -1.0613844 -2.325969 1.8078171 2.8252935 3.7755542 -1.2667719 1.8961006 5.808157 0.5971713 -0.96023095 -0.96728706 -2.4861064 0.2528752 0.98337424 -1.6140505 -4.3193464 -2.453634 4.476268 -2.9293633 0.21256837 -0.12562966 3.1720889 3.5360317 3.3194718 -1.4021388 -2.4364414 1.7757627 -0.30005816 -5.0532346 -3.1826427 -1.9325011 2.5294883 0.79813874 0.98190886 -0.74511963 -0.22217305 1.3089677 1.2772014 0.7029281 0.81807226 2.0800412 -1.5296427 2.9427092 0.20541236 0.99948215 -1.826652 -1.7619362 0.048725687 1.9599394 5.9702053 0.4522316 5.035967 -2.0439665 -0.14246581 -0.97086316 1.1315544 -2.5068617 1.4514999 0.496668 5.364212 0.17412445 -4.058031 -7.244723 1.0372357 0.49556398 0.42074847 0.9650848 2.400241 -1.0295563 -4.0291333 1.7836494 0.32630482 -0.84854853 0.7341676 -0.7658589 -0.56767213 2.9959056 0.6150162 1.2717226 1.838382 2.0656636 -4.3495345 -1.8282275 -0.5887883 -2.2513194 0.94603837 -2.4572258 -1.1398488 0.7304598 -0.22620703 1.3845366 2.535392 -3.9277542 -4.381695 -1.887802 1.3891441 -2.8178277 4.430901 4.685644 0.7426625 3.0620494 3.4026406 -1.7589656 -5.775588 3.1993306 3.2305639 3.1956823 -1.0970715 -2.9697998 -0.34083024 0.79147315 0.104605526 1.6296724 3.2115993 4.517384 6.508113 -6.08016 -2.4369035 3.6651323 -4.5358777 2.24695 3.3953774 -5.423405 -3.1232035 2.8930612 -2.5344663 -0.93100655 2.6394444 2.382133 0.19381568 -3.0078712 1.8929318 -1.5832456 -2.0631337 -0.5421269 -0.2587258 -1.74769 7.3215017 0.18547937 -1.5390071 -2.839283 -1.5535054 -1.2821032 6.147647 -0.29735908 6.0956964 -4.516208 5.0414057 -0.8413558 -2.1689906 1.6775066 6.7219863 0.58804965 -1.3184421 -2.939055 5.3797216 0.87736815 -5.2245545 0.4319197 2.2263596 1.6621019 8.395957 0.43279096 -0.27155238 -4.552617 -2.2549462 -0.73755836 1.6231211 -1.246273 -2.0785072 1.9950427 1.5171462 -3.1097608 0.9899901 0.6556838 0.2745092 1.8906974 -1.9331188 -2.7738469 4.971294 2.018523 -2.3786917 4.7082043 0.9172535 3.6746075 4.3155165 2.8423207 -2.4257977 3.7171404 -4.182497 -2.5135639 3.5226243 -6.5123935 -4.7202096 -4.033154 -4.075809 -0.9828684 1.8318506 -0.805662 2.2792563 -1.2594695 3.0935414 9.243045 1.5174725 -1.2248607 -1.2563015 2.6138365 -1.6303953 2.156618 2.283717 -1.2433038 0.80934876 -1.1058276 -0.77617025 4.604382 -0.948799 -1.2184544 3.912901 1.6179221 -3.962191 1.5384824 1.0827312 6.103857 5.2989125 -0.34834707 -5.216506 1.3179156 1.6408956 -4.648489 0.59715647 -3.1126444 -1.6481979 1.4731194 -2.8721743 1.5128496 -3.4234064 -3.1095421 0.32256904 0.4067003 0.5437328 2.5895727 2.1335802 0.23449594 2.607728 2.5100756 8.900832 -3.6044924 2.3231425 1.782065 -0.47602552 -1.1124064 -5.07848 -2.734734 -4.93806 3.9046 1.7297316 -1.4584032 0.10836072 -4.047397 -0.3075913 1.1211795 2.7789958 2.3303356 4.2877254 -2.1272783 2.1097798 -4.627198 0.43029314 4.8669114 0.8758757 1.984564	4-trifluoromethylaniline is a substituted aniline that is a benzene ring substituted with an amino group at position 1 and a trifluoromethyl group at position 4. It has a role as a metabolite. It is a substituted aniline and a member of (trifluoromethyl)benzenes.
10461942	5.413615 12.843375 5.8400774 -6.619876 -6.2016053 -27.131163 -7.241087 0.43877617 3.0092804 12.704505 12.961305 -9.6967125 2.253756 8.444655 8.939397 -9.573351 12.559955 -6.4128294 -33.164215 12.447191 -3.056567 -18.53695 -12.199999 -13.367714 -17.928797 1.1889886 12.378592 21.230005 -2.899634 -14.016805 -2.6264153 -0.8637974 0.25328356 11.802233 28.50687 5.728676 0.6388956 8.713198 7.8311505 3.166455 -5.1942096 4.085433 -0.7081604 -1.2291213 -4.3058887 4.657706 -2.5796595 3.9231243 -1.8319229 14.536924 14.789906 -0.21765247 7.5335855 4.463101 13.735 0.74233776 -8.378422 8.567918 0.24761128 -6.2898655 8.100467 -7.933647 -1.2945569 12.315819 -9.075568 5.22638 6.713089 3.3868372 6.473022 -13.401283 11.128323 6.5931745 -20.444382 3.4028971 -4.4832506 -6.4389577 -25.673094 16.056868 2.023064 8.4505625 -11.670157 -6.1860404 -4.7060804 13.343998 5.3441687 -4.675581 0.660745 -2.3919048 11.461801 -4.106828 0.14090154 0.4289236 6.2064157 6.926823 -3.0910647 -4.6266403 9.813442 0.14320406 -4.0124373 -4.2744427 13.973933 -3.7682762 -16.634323 -3.071957 4.267654 9.185934 -3.1435874 0.27529675 4.6727796 6.578771 -5.3467197 6.280099 -7.526358 -10.1406 11.247575 -11.521185 -8.620651 13.711025 13.670473 16.065516 15.051339 -1.20553 1.4250083 -2.7170603 8.288334 -27.786572 21.27561 12.448986 -13.122252 13.312637 2.331128 1.4901041 -19.143965 18.20641 24.812355 0.2998554 3.2470164 -3.8495984 26.666233 19.149065 -7.507896 0.91747046 4.51745 8.340558 25.773119 -25.676443 -13.166725 17.487867 -14.482304 -1.194312 1.7273078 2.115133 -16.531488 8.657504 7.578072 0.69482374 11.996259 15.469787 27.311527 -7.8630652 -25.074762 9.63168 -2.4942548 -6.974088 8.512944 -1.3407545 27.70128 18.390833 -14.890738 0.020602688 5.6712484 22.280771 5.30013 4.6151805 -7.3553424 2.8849113 20.074738 16.013153 -3.6134923 -3.3826165 -4.9835668 0.07685304 -19.261305 -2.013054 2.1332507 -2.3319511 -8.226737 -6.438102 -0.15860125 -1.3012726 11.320805 13.179425 8.140753 1.0910144 7.880859 13.575975 14.505589 -2.4739585 8.403897 6.3977427 3.2376251 2.17806 4.4732027 13.684555 0.7078575 -5.264607 2.7823038 -5.3334312 7.218193 4.4844685 1.3787205 2.0707273 -0.830269 -8.0046015 2.560082 4.553556 -0.13177092 -5.0807037 9.172382 -3.8301878 -1.1438478 7.9634852 -7.49786 9.981077 -9.856173 -0.8224862 -12.118139 4.8781705 5.4815373 10.19865 2.6236978 6.8329 2.590532 -2.5803516 -0.7784113 -2.1837044 7.6154604 -8.1454735 -18.65203 -15.21678 -7.5416822 0.56742865 -1.3913916 -6.1696315 4.914153 7.3779078 -4.2321763 -4.713351 -7.1842356 3.1271946 6.1329565 6.186551 -5.42689 5.778555 6.483428 4.293173 4.0669603 -11.0113535 -8.9030695 -0.58282256 -5.71521 -11.4846325 -2.6938045 -3.9098637 -2.1221466 3.5463889 15.60316 6.3643513 11.916756 -4.283478 -4.5215836 -2.992414 3.4382741 5.674387 7.2356787 16.60909 -2.5175192 1.3084906 8.318299 4.118972 -10.613596 9.935651 -2.1791196 -1.2965777 8.442384 -4.54531 -4.726924 -2.808739 14.15371 10.273697 10.3606615 -1.0782349 14.311539 0.27018365 0.34109288 -13.900059 -2.0279062 0.49627972 12.281829 6.973791	Beta-D-gentiobiosyl crocetin is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-gentiobiose. It is a dicarboxylic acid monoester, a glycoside and a disaccharide derivative. It derives from a crocetin and a gentiobiose. It is a conjugate acid of a beta-D-gentiobiosyl crocetin(1-).
25195380	6.2051024 22.83475 -12.488928 -18.219612 -1.1547918 -21.138733 -18.613396 17.68863 1.7417274 19.690588 18.665607 -41.174664 -3.2015424 19.306692 3.791955 -22.95662 21.327164 -7.523666 -47.342552 7.343636 -8.104008 -28.211143 -19.6495 -11.912459 -14.836719 19.290941 2.5523796 30.850546 -10.167602 -32.84002 -0.06134388 -3.0628037 1.4314876 27.051834 22.130806 4.914208 -14.198039 23.315191 2.1237705 8.270724 -15.950301 3.1130855 4.3737493 -25.93905 -28.518776 -3.127307 -1.1661487 3.1762521 -4.1950426 19.754852 14.407405 -12.524673 14.76783 17.074665 15.169418 9.953622 5.933508 -4.4176784 -13.06493 -10.994389 18.786034 -14.899089 -0.121836714 17.341331 -17.353693 -6.7739034 14.170824 25.342575 -0.40923458 -1.8543763 3.025647 10.0602865 -39.23418 -4.8699145 -0.30085158 -6.604633 -11.117804 13.774048 16.745844 30.098288 -4.241886 -16.750006 -10.808283 23.795105 9.5659485 1.5959833 12.041178 7.6840296 16.91571 -16.82071 -14.201395 6.0740056 4.5712976 -0.93840194 -6.25412 10.4345045 10.433388 2.5551262 -9.93268 -0.6851781 9.423143 -24.826141 -26.011024 -3.0884748 9.420316 0.82117957 8.781156 -18.46611 -1.1433856 27.641253 -13.636569 8.512918 -19.602194 -9.228335 24.445105 -7.768547 13.581766 -5.8238225 9.755212 27.949703 19.488619 -4.832409 -21.184996 -1.587103 11.846349 -36.156097 37.94012 12.720525 -1.971195 24.91588 22.09488 -8.533069 -22.675503 15.848689 37.307514 7.1713586 7.6841745 14.010136 47.698288 30.132002 -14.172967 -13.908496 -4.512298 15.211785 25.74057 -31.752071 -17.482224 27.960167 -31.766407 3.9677796 9.159761 2.2533271 -45.36156 -1.2712642 -5.8135014 -0.65844154 33.056015 30.513485 32.356827 -26.679504 -23.215345 3.3237696 -19.435553 -20.020761 6.42187 -13.477572 37.28117 20.512148 -18.122011 -1.6777401 -3.0559466 10.306997 14.778169 -0.7024613 2.019037 -17.197884 18.612537 24.493393 -6.6561947 -5.9590645 5.24855 -1.406559 -18.710285 -11.79843 21.470646 -4.800983 -25.12073 15.272861 11.157006 10.027077 39.165344 22.018127 -0.3414541 -10.173083 -8.353247 5.7730947 12.74293 -0.08030252 9.572317 -0.9006704 -12.153562 -12.276136 7.7855635 26.443535 -9.899738 -3.7026615 11.494016 -2.95151 14.460713 19.04583 2.5591748 21.926863 3.8869019 -9.572996 16.792034 6.6527143 -7.4957113 4.9347463 11.833719 3.8582253 11.838256 -20.33872 -22.713573 10.545674 -33.67041 -8.855054 3.519358 -11.777867 -3.9525902 -1.9459885 2.6256163 16.352022 -13.912881 -28.193327 5.9165816 15.318525 34.70803 -7.698591 2.6486435 -16.443535 8.547652 8.143894 -18.233852 3.622007 -6.689111 -18.579845 7.1775103 9.214801 -2.1446147 -1.5501924 24.520061 8.979541 -14.306865 8.2101145 2.5106015 24.981586 20.037226 -18.029415 -1.3830036 -23.867142 -4.1704326 -24.741615 -10.706402 12.143338 0.8642334 6.652539 7.505006 5.8957767 9.072044 -9.95491 -12.732245 12.2337675 16.395857 15.164836 20.652216 0.97037077 2.1063604 4.122521 -4.561084 -10.764769 -11.595097 -11.081278 -2.6311939 -5.4753356 14.05182 -13.932587 -9.953875 0.8437079 23.058855 -14.867201 21.136827 -6.9782295 30.882719 -0.94848156 -3.5872262 -35.619408 12.5322 10.574663 10.081839 24.864223	Cob(I)alamin is a cobalamin in which the central cobalt atom has an oxidation state of +1. It has a role as a human metabolite, an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a cob(I)alamin(1-).
11196935	5.430288 4.500071 -3.719439 -0.61698747 -3.764668 -4.8369007 -5.7881618 -1.3445715 2.214589 7.508689 6.242563 -4.488677 -1.4754448 10.742418 2.2619715 0.3882046 10.398529 -0.85505086 -7.8334312 5.461459 -5.616038 -7.688346 -7.0173616 1.1515743 -5.3913207 0.61957145 -0.6121853 12.379548 0.003192693 -5.029859 0.3249591 1.6197187 -0.38029408 4.8541512 8.024682 -0.4071737 -1.2994673 3.8451324 -4.571944 -1.3578682 -3.810641 2.9206955 10.56925 -2.7282424 0.06577003 -3.4692335 3.3249562 -2.888133 -3.074416 3.9391372 5.9162436 -3.788308 4.796769 -0.48543113 0.39740288 6.958465 0.29555362 3.7526228 -2.0936372 0.39854884 6.8849883 -3.9172924 -4.3043747 6.1736073 -2.9428966 -2.5054016 2.412509 5.4096007 1.6198776 -2.4714422 -4.593398 1.8185208 -3.7253857 -0.8537724 5.766025 -5.9055295 -0.8220718 8.0838375 4.432837 4.990703 -1.6594222 -2.8321707 -1.1048326 7.081832 2.0773242 -6.902715 3.1364717 -4.0886035 10.083939 -5.884891 5.0329337 -1.7251633 -3.3069446 1.3448493 -3.0587366 5.348561 -2.3997307 0.6039617 -4.895556 -2.0757284 -1.8320922 -9.3414135 -7.8107176 0.18982658 6.9875493 3.4719152 -5.6565514 -8.699564 -5.8440294 7.3416896 -8.741011 0.98217785 5.0881677 0.49865478 7.051759 -3.9625895 0.46676087 -2.0494094 4.3917475 5.833778 2.3737285 1.7022061 -4.0120134 -3.276517 8.654283 -8.876147 8.11307 3.4728923 -3.5071564 8.911885 4.1791434 1.6581204 -7.597111 0.9313289 8.093654 3.1096864 6.1382494 4.2320714 4.1971292 7.782541 -4.481984 -0.3710991 0.27597463 4.672559 -0.21083516 -1.4341836 -5.627582 3.4676287 -2.5201576 -0.6464435 -2.137651 -3.4129238 -5.7537627 1.2240835 2.1695762 -2.721578 4.436679 1.6179694 3.25389 -3.1974955 -4.115236 1.5499178 -7.3221664 -3.268871 -8.340283 -3.0377665 6.7485743 1.1923954 -5.0890822 -3.4435327 -1.1846486 3.093873 1.6172291 0.5870783 -1.1667936 -3.043779 -0.93669605 5.710705 -1.6852558 4.8852406 -0.6788908 6.2062335 -7.001119 -1.3790967 4.7445765 -0.15340805 -3.698887 2.0835056 2.112442 2.4262671 6.371852 4.9157734 5.1620235 -5.181316 1.0215193 1.8856193 7.3221955 0.5370578 1.0141832 2.5443754 2.618645 -2.7340372 4.553422 5.6520905 4.698986 6.7247314 2.9540591 -1.6598926 1.0793263 4.7546806 -1.0916969 0.9315113 -2.8423724 -4.7705283 3.6275811 1.7185116 0.56590444 -3.975197 -3.1120353 0.87555265 5.0581465 -7.3303423 -3.1639135 -0.5661092 1.4263511 -6.382482 -0.5873234 -0.5896848 0.8177482 2.864846 -0.09857975 0.58350354 5.4878182 -1.9282385 0.2669517 3.3136907 2.715135 0.8647957 0.38004726 -8.243801 -4.5959463 -2.763083 -4.8840213 2.367133 -6.5071 -2.098968 0.82094336 5.143678 -1.5013361 -4.95036 2.4058473 1.7836834 -1.8066556 1.9218212 -1.2944075 6.178552 5.7628436 -2.1628602 1.8671901 0.602305 -5.44695 1.6529583 -5.2260127 1.5984783 -7.0404625 -5.451514 0.27297118 -3.554851 3.612855 -0.15455654 -0.28373617 -1.2871517 -4.546587 6.781943 6.590908 -2.6899846 -1.0312264 -0.71811867 -2.2332115 -7.492061 -9.170868 -5.0893254 -0.03293968 3.1982336 0.7690406 -6.5375633 -9.521794 -0.04846847 8.818471 3.7122436 0.20315346 -1.7933171 10.914817 0.6152311 -2.8385224 -7.273697 3.6732435 -3.3767664 0.17573892 5.318339	5alpha-androst-1-ene-3,17-dione is a 3-oxo Delta(1)-steroid that is androst-1-ene substituted by oxo groups at positions 3 and 17. It has a role as a human urinary metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1) steroid.
21776156	2.2365844 0.32681933 -0.5188618 -6.172869 -6.861649 -3.4003258 -1.4784139 5.2011976 -1.5710522 7.217604 5.8135734 -5.889505 1.9974674 2.7578864 0.26277107 -5.813929 8.756421 0.1288087 -11.404844 -0.4413745 -4.751197 -8.543205 -5.0762515 -8.422102 -6.746741 1.8281991 3.5696669 15.2140255 -5.1317487 -7.2846665 0.04229448 -2.268165 1.5683222 8.205544 8.387437 4.4380684 1.2250612 7.268411 -2.067829 4.4458323 -0.5696224 -0.71724606 4.305901 -5.7091417 -8.3407135 -0.112670004 1.3314257 1.3997568 -1.7080234 6.6806498 6.2084117 -1.4840735 6.454548 5.059887 4.5254617 4.0171447 0.2728986 0.47896108 0.38955036 -3.9490132 4.845048 -9.2594795 2.2186356 12.693319 -3.637133 -0.5330851 5.5380454 0.7181084 6.3146687 -0.56596357 0.2948841 4.701356 -9.825515 2.4619544 -0.0846247 -1.6540352 -4.8301816 5.272625 4.060392 2.5541506 -6.2128615 -1.0604557 -0.15719052 7.731389 4.1419578 -4.9211793 2.1453235 0.29617745 10.3757 -3.1611521 0.3665829 1.903059 3.4480093 3.1481209 -1.417832 3.7230098 3.1682322 1.4682196 -0.021407008 0.31920683 2.6964533 -2.7061856 -5.0074267 -2.9465137 -2.9141624 4.3604994 -4.8561068 -1.7847259 1.5456333 8.295538 -5.3763433 0.0748893 -8.021868 -2.535692 -0.394418 -2.198495 -1.560121 2.2286623 4.197744 11.037999 4.352943 2.8282683 0.6198369 -0.2511738 2.0021374 -13.102698 10.611957 8.39867 -2.0177155 9.303221 7.4091215 -2.7877963 -10.025707 5.026499 8.49292 0.022332735 0.84086794 5.9507065 16.460457 5.8299212 -7.5523376 -0.8371134 0.37229902 8.244921 7.3696036 -18.522867 -6.067039 6.5996237 -9.336538 1.5372064 -3.5593224 -3.2656357 -11.926082 5.667165 2.2205184 -1.0022073 5.294906 9.68822 12.745972 -4.7976265 -11.172271 3.1381354 -3.6956968 -9.558283 -2.938676 -0.65385723 8.355265 9.542357 -7.4419804 0.85809183 2.64944 9.3333845 -0.59090894 2.3815997 -3.348637 -4.591935 10.573604 10.278788 -7.7085667 -5.324209 3.256284 -0.9348535 -8.508293 2.1318126 7.317408 3.6676755 -6.131278 2.719864 2.0987241 4.9126782 5.52491 9.742087 2.9997969 -5.184869 3.369953 1.5736191 6.148483 1.5969237 3.5618756 3.3583455 -4.3434606 0.7800096 3.7803557 7.548322 -2.5118182 -1.549495 3.082119 -2.0511549 2.834146 1.8906282 -0.064282864 0.61489326 -0.93509996 -8.229029 4.8198643 0.659658 -2.5587254 -2.3588345 6.4044685 2.0174294 1.9207693 4.189539 -7.8915386 3.8966928 -11.630307 0.63506657 -4.180843 4.7502127 -2.0937865 6.050182 1.9505167 2.7418172 -2.5452342 -5.503732 3.3959641 2.4413984 6.812174 -1.0000365 -4.0911956 -7.7973175 -0.8458089 3.3635778 -1.7963371 -1.588934 -0.8660621 -0.40777513 0.42214513 1.1802361 -6.4842486 0.9018929 6.8691573 3.678116 0.12663552 2.8254318 -1.3521785 0.36663398 6.437209 -4.9260573 -2.129032 -2.3395128 -1.4848502 -4.939375 -3.0648148 -1.5405266 -0.30916464 1.5183115 3.8626246 -1.7228099 6.08042 -4.376965 -3.5318983 -2.6520758 2.958199 6.546519 6.151896 3.0002978 -4.3673725 1.0686884 -0.93867314 -2.9142003 -12.34617 3.325005 -3.950266 -0.20416263 5.745618 -2.401929 -6.4108667 -1.9363112 11.47199 6.159742 10.565408 0.95730007 11.43541 -2.2068453 -2.242852 -12.015259 2.7745798 2.5671136 5.0620856 4.8021054	Muqubilone is a sesterterpenoid isolated from Red Sea sponge Diacarnus erythraeanus and has been shown to exhibit anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a sesterterpenoid, a terpene ketone, an organic peroxide, a methyl ketone and a dioxo monocarboxylic acid.
70788973	-4.1100736 12.63493 5.584177 -4.320341 -3.6891954 -27.391752 2.2459214 -0.03142669 12.989061 6.4905376 2.1129296 -7.4151254 -10.968365 4.4516196 4.2559247 -0.9631704 8.187943 -9.886623 -31.668716 16.320948 -8.960874 -25.447222 -16.17415 -8.990735 -9.994917 5.1016135 7.093383 10.249469 0.92551345 -11.349676 4.0895596 -7.5823536 2.4358344 13.844179 21.070898 4.1085014 -7.6665807 15.666996 1.0664356 2.4592638 -15.664513 7.2119007 1.7801104 -0.05944389 -6.690501 0.52248406 -1.1920227 10.697823 -6.341823 26.474712 12.788767 -2.6399195 13.33906 4.81022 18.006886 2.1324472 -2.4556146 17.059423 -4.20325 -4.598033 9.365428 -11.614976 4.557197 12.233978 -9.824258 -0.70230806 9.996791 4.8613434 -0.41299713 -8.672242 1.747643 7.415199 -16.487999 3.9339278 -0.41998494 -7.0255423 -20.31191 14.351591 0.8355045 4.9112706 -15.051296 -12.430599 -6.9475584 5.391987 9.324199 -6.6822977 11.794866 5.182403 14.261315 -2.5255182 -0.79480255 -1.3242494 -0.26372662 8.165649 -2.3781722 1.0100467 11.96304 2.458274 -4.101215 -5.403485 14.326368 -1.6055081 -20.093212 -4.617559 10.900319 2.2469802 -5.9075446 4.0509844 1.4616505 9.976645 -10.507861 4.346252 2.2296007 -1.9024069 20.50112 -12.670939 -6.8773084 9.036639 13.536096 11.165815 9.558264 4.6082253 -16.771854 -5.3350096 11.083588 -22.633047 20.513565 15.844702 -15.347955 12.189233 0.9652832 9.710908 -21.591637 21.792953 30.176178 2.6065152 4.462353 -3.7181447 28.28146 16.86979 -9.031873 -1.2857506 3.8638322 8.7688675 28.963793 -16.489594 -10.619643 22.377075 -14.442606 2.4258103 7.9397426 7.1913085 -16.608517 5.931618 3.828607 7.362357 26.622635 15.38506 26.45294 -7.271312 -25.215548 -1.1919445 -13.868003 -2.2894895 5.4334106 -5.2655063 37.19458 9.183063 -16.935568 1.23536 9.331395 14.577943 13.500681 -4.206389 -5.7517257 1.6607916 24.404167 21.860666 -6.637295 -4.1111856 -12.412827 -0.49079558 -16.143688 4.9236703 3.7294328 -1.6916777 2.275988 -7.7150073 6.696431 0.704672 12.593999 9.364019 5.3688855 5.3350153 2.0127838 10.59857 7.8288593 3.6131296 4.1234436 1.4665972 -1.1392553 -0.13173617 8.62099 17.263094 7.564646 -2.121643 0.90995204 -0.9663471 1.7234572 10.368698 7.161848 -2.523204 -8.55061 -3.0991333 -3.1118681 10.628885 -6.7663016 -1.6779404 9.945039 -5.812209 -0.90673524 2.262099 -4.0956306 15.618816 -11.220254 -10.891679 -12.278408 8.7736635 1.1987225 8.844533 1.0005586 3.8705425 0.7936987 0.5572524 -0.42827687 -0.4574545 12.517926 0.62119734 -20.004574 -11.851217 -2.0474677 -1.0192385 -2.4799776 -3.4279103 12.8876 0.35583586 -0.22147681 -7.93114 -6.1478806 -1.1845849 9.331891 5.3980494 -7.7667184 8.948331 6.806704 8.427215 2.934076 -17.48325 -7.4627695 4.39313 -8.589477 -10.602306 3.3077016 -1.0362366 3.120884 -4.7143526 10.531033 6.8386917 15.29061 -6.780675 2.1897864 2.9439514 -0.9620699 2.0891726 21.201237 19.841888 -4.6592155 -9.959186 7.5628877 8.203048 -1.6932185 -0.37478095 4.127041 1.1174221 14.214102 -11.485073 -8.788706 -2.675541 16.576197 3.6750696 11.441956 -13.21941 26.752254 -4.8903627 2.8986335 -24.845287 -4.0104113 -5.5241976 13.488491 8.679317	Beta-Neup5Gc-(2->6)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino trisaccharide comprising an N-glycoloyl-beta-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino trisaccharide.
70697752	2.8211298 3.2945943 -2.6211796 -0.54961693 -4.3886814 -3.0470896 -4.339437 -0.56359535 0.5981779 8.303549 5.7271934 -2.945106 -0.64147705 8.342101 1.8994445 1.6253186 9.793153 -2.6009107 -11.37108 6.3120055 -5.621698 -7.854064 -7.5906487 -1.0377201 -8.466227 1.5966022 0.36618248 12.152809 0.059126817 -7.4721212 1.5946102 1.4984121 -1.65252 5.9261017 12.333693 -2.011343 -1.0151584 6.0164227 -3.9096007 -2.2961051 -6.4733005 1.8305867 7.9235997 -0.4164068 -1.6843823 -4.1787353 3.4698746 -2.348103 -1.304679 5.4392586 6.226866 -6.388812 6.9525146 -3.743171 4.382835 5.756566 -2.717648 5.41804 -3.0683558 0.65078515 5.349435 -3.2908914 -1.7748276 11.352972 -4.6314774 -0.48048025 2.7051654 4.799141 3.2754707 -5.720847 -5.8062596 5.047726 -7.986672 0.4622064 2.2107852 -4.469313 -5.2120504 6.8602967 2.8536062 5.6637435 -5.724643 -1.0382646 -0.16871242 8.230128 1.4149349 -9.251849 4.6278863 -5.846671 10.563762 -3.9981663 2.3316112 -0.46012604 -2.1560478 2.206933 -4.152797 3.4627917 -0.1967442 -0.5677303 -1.8996332 -4.1181626 4.9871793 -7.8301 -7.585533 0.68313146 7.455309 4.0507965 -5.366301 -7.3128653 -6.5755887 8.011978 -7.6118574 2.1476111 4.9893584 -1.4596603 6.109142 -6.2800794 0.23895715 1.2182574 5.016661 4.8090906 1.2332226 2.4550295 -2.7360935 -1.8218749 6.303739 -12.147051 11.682655 2.8561544 -4.75423 7.557087 3.6196146 0.32608914 -9.763913 4.938301 7.3023887 0.8352775 5.809675 0.95015585 7.190189 7.6223135 -4.0725865 2.4843087 1.3064723 2.8132517 2.26146 -2.6544437 -6.4148517 8.553258 -6.632012 0.7282406 -1.2693062 -1.3941294 -5.869695 1.6289787 3.382378 -2.482803 6.8475966 3.5414155 5.3476167 -4.3773685 -7.991122 1.6370538 -5.2816286 -0.73408365 -8.862611 -3.2235804 10.335538 5.3284235 -6.6966405 -2.7937055 -0.9528052 4.3224783 1.1543435 1.9995357 -2.5802965 -3.3869553 0.4364883 6.978543 -0.86156076 1.5041755 -3.2998552 4.8091736 -5.4272513 -1.0435753 3.1674683 -1.9892068 -3.7154932 -1.2594116 3.1775627 1.931407 7.818054 6.590646 3.745522 -3.511764 4.0132504 1.818525 5.6555147 -0.24222627 4.466771 5.5834312 4.4236426 0.5890526 6.1737056 7.5862517 4.6929917 4.5110755 1.5263221 -0.42135635 0.81972617 5.148307 0.8846365 -0.47386262 -2.896875 -6.2987885 1.7818241 3.3303902 2.6570568 -1.6339694 -1.6785667 0.9033946 4.055472 -6.696693 -1.7434734 0.33212057 -0.084698126 -5.4714575 -5.751167 -1.0801986 -0.38986373 5.8151283 -0.2389593 -0.22716847 4.317827 0.80145967 1.2901148 2.6728704 1.2379143 1.7130475 -2.5162995 -6.3555074 -3.6981077 -3.116997 -3.2481205 1.9717795 -4.849834 -1.1057398 -0.39299434 4.1301775 -2.905701 -6.1227016 3.2906475 1.3819995 0.7306578 5.4418364 1.4945215 6.916872 5.319761 -6.2547016 -0.32552424 2.9090407 -6.0970097 2.7146327 -5.9015183 -3.56904 -5.7980967 -4.4335647 1.2683015 -2.8053122 6.2993083 0.20526946 -2.913064 -3.4387205 -2.602758 3.695673 7.001507 -4.060758 -0.88032746 -0.07553163 -1.9396942 -5.002766 -8.971765 -5.112262 -0.82478064 3.2099671 0.8967784 -8.155872 -10.703478 -1.6168026 8.270597 4.834689 1.0214825 -4.720224 11.784604 -0.927805 -2.4309883 -8.862267 0.6804317 -1.8794632 1.7969099 3.6840556	(1S,3S,4R,7S,8S,11S,12S,13S,15R,20R)-7-formamido-20-isocyanoisocycloamphilectane is a tetracyclic diterpenoid that is hexadecahydropyrene substituted by isocyano group at position 8, methyl groups at positions 1, 4, 7 and 8 and a formamido group at position 1. Isolated from the tropical marine sponge Cymbastela hooperi, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a tetracyclic diterpenoid, an isocyanide and a member of formamides.
10303842	-4.956355 8.111126 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824731 -6.4861226 -11.610264 6.0927653 6.210119 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366787 -15.0478115 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.166449 4.099534 11.65404 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.8342877 -13.337428 6.024906 -2.0362947 1.4981009 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.35718 9.783367 -4.093353 13.600583 3.2138393 20.038912 -0.41594744 -4.75175 13.490626 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957155 4.747697 -0.79038656 -8.881934 -22.732826 13.487684 -0.31028917 2.82367 -13.293354 -9.887864 -8.037347 4.248757 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266818 -0.31229553 6.442786 -2.96637 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958442 -0.95787597 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.157318 7.9028873 12.826271 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257682 0.54571223 7.1940475 -17.730225 22.747011 26.900908 5.0258827 5.823395 -4.662908 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.0942955 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.9436045 35.48847 10.67499 -15.675986 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779517 1.0429623 1.3834078 -4.3403487 3.0244102 -10.050365 5.018941 -0.652699 9.544186 6.772223 3.7284 8.288074 0.8703672 9.529584 3.0175488 1.7790236 3.1550963 3.2426007 0.31477743 -2.7119968 6.910839 17.615334 6.106352 -1.4076209 -1.6065607 0.8984368 -0.24386126 10.032387 2.6191208 -3.27968 -8.916222 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291823 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754895 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601089 2.405508 -8.785032 -4.2295365 -2.2563262 5.117706 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.51759 0.6351233 2.4410272 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350575 -2.4357896 3.9907255 0.6903733 13.142957 -12.096896 -7.104081 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.48164 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide comprising N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->3) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
14159264	0.72054327 4.320793 -0.048737973 -2.8065012 -1.5615579 -3.1159222 -3.1382332 -0.12691939 -3.800605 1.7239331 5.195653 -5.0616093 1.4924963 3.9878817 1.1609092 -1.180881 1.0644389 0.32321742 -7.905928 3.4477072 -2.958722 -2.493388 0.37301898 -4.6845026 -4.226229 2.2108681 0.93341637 6.7948484 -2.4372761 -3.5048192 1.0495528 -2.3809817 -1.6398327 4.6543436 6.1110325 3.4700966 -1.8090214 2.986125 -1.5662817 1.1575922 0.34396368 -1.6494603 -1.2148294 -1.6063755 -3.292723 -1.4014456 -0.16444659 -0.64807963 0.18113908 3.4016607 4.0625973 0.6807476 2.2986424 2.5022664 1.4122624 -1.1108758 0.6251776 -0.34030473 -0.7558726 -3.3290527 -1.088601 -5.460964 0.81889653 7.0572314 1.6143405 -0.5492059 1.5581381 -0.25724852 2.032681 -2.186379 0.41540506 1.6493697 -3.8098652 1.6664762 -1.5379179 1.7239463 -3.820388 4.840269 0.55555415 2.6927843 -3.8205264 -0.36662495 1.3264089 4.1072206 1.2301111 -2.350018 -0.40830287 -1.1783586 7.5079727 -2.4824333 0.4413175 0.5688759 2.8539968 -0.30854404 0.9370412 2.8064032 -0.10958593 0.5253701 1.6369016 0.9536382 3.390959 -0.11802438 -2.4733253 -2.7747414 -1.2923024 2.6554072 -0.97236246 -0.07181448 0.10325055 4.674018 -3.5775409 -1.7984471 -6.8982058 -1.4478141 0.3835623 0.16747811 -2.3845248 2.9357505 2.8247476 3.0780363 4.9610424 1.671499 -0.82084274 1.2816607 2.6832094 -7.791735 4.878946 5.108922 -2.7032826 2.2313101 5.425531 -1.8479785 -2.8490062 2.4157236 2.6408658 -2.416607 0.34490037 1.2986286 5.943204 0.25334632 -2.1776934 0.9026189 -0.8868259 2.1741886 4.970892 -7.4672823 -1.6231844 2.757176 -2.2517967 0.7311905 -0.4805515 -0.83152926 -5.4015675 3.282091 -0.9771006 0.6047791 0.7017207 4.534063 5.6081495 -2.4075444 -4.7187543 2.4209347 -0.25826946 -3.2810488 3.7394662 0.082338735 4.39645 4.40883 -2.585093 2.6393723 0.7067185 7.066845 -1.3551993 0.81906426 -1.9476827 -0.3871529 6.286323 3.4678192 -3.86874 -6.4394436 0.70259815 0.7963729 -3.9898322 0.7608217 3.6412346 1.5216559 -2.6460335 -0.048873432 3.0108223 3.8580918 0.31817934 5.030266 0.45699346 -2.4005694 2.2654083 1.4281304 2.3092027 0.83404446 2.7573586 0.34066966 0.30129713 1.552405 1.1760757 0.9485902 1.9598728 -1.539482 -0.65759754 -1.1666317 1.8414391 -0.21670172 -0.6040257 -0.59944546 2.043415 -3.6836648 0.253484 0.5551396 -1.8710433 -0.10099366 2.9975286 -1.2867973 -0.23758209 0.6074877 -0.37823367 2.485353 -7.687571 1.3287039 -2.675736 1.152566 -2.5788963 3.363623 1.9233482 2.2580392 -0.578928 -2.5807943 2.6489716 -2.1249597 2.5039492 -1.268779 -3.769549 -2.4713013 -1.4120078 -0.4246794 2.318747 -2.6023164 2.1362138 1.802756 -1.4066739 -2.2116315 -3.0322673 2.0713825 1.6595953 0.38189146 1.3717091 2.1727417 1.304771 -1.7786281 2.8606708 -1.027761 -2.8673217 -0.48485363 1.422462 -1.1524341 -2.5051663 -1.864558 2.7155454 2.110382 2.313001 -1.2397466 2.8915682 -1.0045445 -0.7114164 -3.2586794 -0.9448837 -0.039206043 2.342491 2.8847656 0.45284235 0.6609519 3.8833418 -1.5058724 -4.1561947 0.99021626 -3.2983978 3.6315844 5.632329 2.1949165 -0.030837536 -0.30525774 3.2340815 2.061668 2.515138 1.2561716 4.057423 -3.824113 -0.022058431 -3.485919 -0.5409028 0.4955869 -0.05911296 2.1059582	(E)-4-hydroxynon-2-enal dimethyl acetal is an acetal that is the methyl acetal obtained by formal condensation of the carbonyl group of (E)-4-hydroxynon-2-enal with two molar equivalents of methanol. It is an acetal and a secondary alcohol.
15127669	0.94325775 1.7806125 -2.3815923 -1.3428495 -3.878803 -2.6187706 -2.8374999 0.0032987073 3.2650437 3.6256711 2.422356 -3.714865 -1.7027918 7.0971303 1.9870973 -0.27660108 7.953634 -0.5658742 -7.120918 4.6531515 -1.2592404 -10.264313 -6.457803 -0.6403481 -3.9951959 0.46481925 -1.0587082 6.9664264 0.32789224 -5.1164 3.4007754 -2.498385 -0.12846026 5.3034363 7.0054026 1.7463126 -1.3924745 3.7551117 -3.013197 0.3349963 -4.9084167 4.2713475 7.5514913 -2.0887468 -0.7091876 -2.682818 1.7127503 -0.51650065 -2.7211668 3.8596165 6.611797 -4.4240055 3.872944 2.2974114 1.6578084 5.0179543 -2.1153774 3.6994846 -1.1008906 0.12616792 4.2758865 -5.4337063 -3.0773826 9.245548 -3.6296737 -1.1639202 4.0232406 5.2268467 0.61098623 -1.835752 -2.9292738 -0.020200372 -5.543941 -2.189677 1.7921438 -3.0551105 -3.7548857 7.668237 3.7414422 5.40407 -2.8026865 -1.4828529 1.5023459 5.6879416 1.6882885 -3.4875703 1.3782406 -3.6169608 7.0395055 -2.7563846 0.78020513 0.5057081 -2.1046002 0.91787845 -3.6954517 2.9306421 1.2620864 2.1534014 -3.9908566 -2.9906597 1.8485258 -6.936892 -5.206908 -0.49260923 5.8040833 2.872311 -2.4645448 -5.712736 -2.1197028 4.315375 -3.3801117 2.6278734 -0.007841267 -1.6153096 6.4649954 -3.128608 0.35835677 0.12820421 5.614697 4.861329 2.0473623 1.4209048 -2.8474064 -1.83859 6.862807 -8.106789 7.1903157 2.9558628 -2.056992 3.8318605 1.0959615 2.6616483 -6.978162 2.6255434 8.5101185 3.7838159 2.5309813 0.4181155 7.293089 6.932713 -1.460409 -0.51658535 -1.3678961 1.7549989 2.6898024 -4.4271283 -4.1416087 3.50854 -4.1542478 -1.9179946 -1.7592802 -0.80407786 -6.1155715 1.5550717 2.8649595 -1.37877 5.5038233 1.418302 3.772106 -3.8176253 -4.4888477 0.6533702 -2.2955675 -0.5654456 -2.6186604 -1.183697 8.595561 3.2282894 -6.6542206 -3.9598265 2.4191685 4.3976808 2.8585129 -0.0053023472 -3.1110036 -1.8143384 1.4119041 5.0982637 -1.22986 1.7240922 -2.2901847 0.8704319 -6.3586345 -0.7075377 1.7853593 -0.9074758 -4.6318107 2.3007545 2.329615 0.53031594 4.981768 1.2664149 1.6808175 -1.0558487 1.6167912 -1.0923911 4.5778294 -0.6341522 2.0792484 1.3545876 -0.56537807 0.46557269 1.590336 7.628187 0.7464874 1.6768503 5.1751595 -1.4354576 2.9832516 3.9955125 1.81788 0.04988371 -1.8113058 -4.06991 2.595291 1.7276475 -0.49628776 -1.5511818 0.27457064 0.08378255 2.2422895 -3.7052016 -4.6008296 0.77774704 -2.5718746 -5.10259 -1.039612 2.06651 0.34452802 0.87652177 0.84296197 2.8455133 1.9681059 -2.1955476 1.205095 1.3063982 0.4510029 0.4851576 -3.1524558 -5.3809185 -2.559697 -2.0557432 -5.0536213 2.2295048 -1.3582803 -3.8611095 1.3585417 2.693167 -4.045994 -4.6989627 3.6433291 1.4969665 -1.8658596 1.6052233 -0.10140751 3.9304018 4.371001 -4.2706423 1.3999736 -1.0657877 -5.7620482 -2.0460088 -3.940103 0.040998332 -3.8440378 -3.5488157 1.3480252 0.6768849 3.5780473 -0.5075035 1.2640669 -1.3583499 -0.3352371 6.924239 4.6878276 -1.9018886 -0.22971737 3.5108433 -2.3354034 -1.7304044 -8.095056 -1.263465 0.05996243 3.8822098 1.5452952 -4.6404696 -5.5668993 0.027315304 5.2768483 1.5460007 4.0830626 -2.8989556 9.392778 1.8972034 -2.2103949 -9.721717 2.2225966 -4.190897 0.6915614 6.417393	Pentalenolactone D is a sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone D(1-).
441290	13.880178 10.319691 -1.281927 -4.6394706 -5.909668 -2.7730746 -12.336001 0.5769627 -0.14875656 12.053233 10.865142 -4.902076 -3.8303776 14.342762 -0.6139644 3.6614578 18.269772 -1.6246021 -8.009659 9.803712 -6.5738297 -5.9755917 -16.204475 -4.0085588 -11.7860365 -0.47207874 1.3686839 21.609253 -1.5971861 -4.4016776 4.3159 0.96287185 -3.403039 9.132613 16.608992 -5.3875656 -0.3011161 9.594731 -5.16122 -5.3123393 -10.409542 3.1194034 15.683939 1.3633252 -0.6479403 -5.376457 4.675028 -6.309386 -3.5601473 5.739984 8.653322 -9.306318 7.4369597 -2.832275 2.443296 8.530394 -2.5209725 11.641242 -4.940541 0.53990173 10.575115 -7.8970237 -6.0644083 21.162525 -2.706961 -1.2981155 1.2763933 1.7705244 6.431188 -6.019652 -7.2543473 2.719374 -5.2194953 -0.1725512 6.0710316 -5.343966 -6.594126 18.079533 8.186946 6.9293876 -9.336013 -4.016219 -1.015287 12.338884 3.5662456 -12.112113 4.88807 -6.25945 21.24123 -8.5435 2.7649639 -0.73294836 -5.644184 4.53597 -9.722262 6.4210644 -2.4939468 -1.7819432 -3.6563673 -2.191405 4.5946593 -13.070947 -12.725661 -0.7201044 6.18359 9.064225 -9.519342 -12.866844 -6.325076 11.984393 -9.132431 3.8570163 7.462157 0.52675456 13.174837 -10.316229 -4.89695 1.2474519 10.589824 9.018286 1.8199953 3.8282824 -5.304015 -3.5475893 10.93837 -17.730959 14.683505 4.768272 -4.6193185 11.542588 0.89811826 0.015321374 -17.759552 10.23073 12.896191 2.9228766 9.864722 3.5411065 9.272723 10.306146 -5.3495917 1.4668813 3.437389 5.4975734 2.8125672 -4.295363 -9.464828 15.159075 -8.284815 2.3362741 -4.8181033 1.1597362 -5.47181 0.63580024 5.750392 -1.9222313 5.433176 7.899252 12.634279 -4.9896665 -13.82566 0.63005435 -12.6551895 -5.31846 -14.693981 -4.2883277 15.884761 8.183267 -8.911715 -2.7766585 -0.75568974 4.283343 3.6927836 0.62092793 -4.218944 -0.84715235 0.94705725 12.242028 -4.2837725 5.6455045 -2.625218 7.7117777 -9.39368 0.8857013 7.7238965 -1.4826 -1.9960909 -3.103669 1.4151368 4.4768896 13.765949 8.387837 6.636368 -5.397954 0.9578166 4.3999267 7.506745 -0.08104752 4.562875 8.383079 6.8058434 1.9855263 8.031643 10.780279 8.268823 6.397231 5.277832 -0.5648999 0.40278742 12.528143 1.067013 -4.6809797 -7.2926908 -7.2224536 3.3417313 3.125215 3.6995952 -12.732948 -2.627742 2.6533659 8.640362 -6.1816535 -5.218418 -1.8554057 -2.391553 -9.642235 -6.197579 -1.2643723 0.38959226 7.3741364 -0.38050866 -3.2557817 8.396958 0.50075245 3.904723 8.456896 4.6428294 3.3538852 -4.7173023 -9.346514 -4.765643 -6.131919 -6.726029 1.4763013 -8.07706 -1.962392 1.1158406 6.2811804 -6.0789986 -6.284315 6.1039343 4.4634533 2.087773 -0.035767622 1.3534307 10.138462 8.122683 -11.237279 -0.97578686 -2.115338 -9.445883 3.3735714 -6.3407784 -2.664822 -9.581485 -6.410893 -2.028239 -4.4589405 10.187773 3.6908143 -4.407379 -2.7224045 -1.5568439 7.9665794 12.935871 -4.978035 -4.3464203 -4.9546537 -7.7154174 -9.344184 -15.593762 -6.903803 -4.920326 2.2553456 -0.671379 -12.246925 -11.267599 -7.2766585 9.426525 3.3865108 3.739159 -4.9783115 19.005024 2.1340544 -0.5107708 -17.357513 1.2492942 -4.97468 -0.8158913 9.451803	Rocuronium is a 5alpha-androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a neuromuscular agent, a muscle relaxant and a drug allergen. It is an androstane, a 3alpha-hydroxy steroid, a quaternary ammonium ion, an acetate ester, a member of morpholines and a tertiary amino compound. It derives from a hydride of a 5alpha-androstane.
9880	2.8843725 5.853122 -3.7893312 -2.6855137 -5.699175 -6.661009 -8.249395 -1.7042751 3.5453415 7.4854536 7.008383 -6.189699 -0.1956139 10.776587 2.973194 0.15284072 10.422567 -1.8787345 -13.438979 5.2481627 -3.5198767 -12.66185 -7.577049 -0.22262603 -7.692896 -0.161123 -0.49121377 14.743701 0.15956676 -8.67058 0.24016179 -0.93398136 -0.91621554 6.567744 8.746469 2.322722 -1.0063851 6.19674 -3.588267 0.37212163 -4.5529065 4.4084573 11.6473055 -5.285864 -0.9261271 -4.111286 1.6696067 -3.532907 -2.409355 5.660746 8.280995 -6.239562 6.4718127 0.042907983 4.084405 7.149077 -2.7407808 3.1773286 -3.0536106 -0.23503442 6.15702 -5.354663 -3.9484174 11.663483 -5.1369777 -0.44718945 5.12515 6.5543284 2.1751225 -1.6680185 -3.1682565 4.0458403 -7.820633 -0.30125844 3.3554437 -5.1907115 -4.1755614 8.718362 6.2941747 7.829993 -3.234768 -2.80096 0.24667065 8.323372 1.4937003 -7.459128 5.2245617 -3.2875328 12.5111685 -4.2574773 2.7952876 -0.46608502 -2.028322 3.2973683 -4.551387 6.1637235 1.7621822 2.1855147 -5.262603 -4.69653 2.0631382 -10.164976 -10.198529 -0.7792301 6.229446 3.681235 -5.3703656 -10.226674 -5.6659765 7.714737 -8.201754 0.54482037 2.006541 -1.8759725 8.206993 -4.175096 1.0729752 0.20791653 4.2511435 6.829535 2.7893426 0.25748616 -4.3327746 -3.9142172 7.765307 -11.897836 11.497166 5.1412306 -2.8408182 8.147663 4.9835496 2.0014436 -11.307618 4.68453 10.862296 4.882218 5.522754 3.4906566 10.5759 9.27912 -4.681477 -0.41814125 -2.288894 2.819166 3.4639034 -8.534258 -5.800777 4.191332 -5.088092 -1.3603697 -2.1909833 -2.421946 -9.782697 1.7373574 5.7065806 -2.279017 7.837812 3.2543566 4.9246187 -4.433647 -6.500297 3.6553206 -6.7254386 -4.585755 -9.546764 -3.0239263 11.211112 4.3169026 -11.016365 -3.5278223 0.893553 5.9730086 2.9001112 2.4157267 -1.9490598 -5.3736157 2.722318 8.720326 -2.094319 2.5995412 -2.0592442 5.351214 -10.752353 -2.2747853 3.8574483 -0.7939952 -8.769029 4.956041 2.262825 1.8200108 8.110819 6.4014854 4.679038 -4.7244334 3.22214 -0.3133362 9.646602 -1.0263971 1.368939 3.4689398 0.62796247 -3.0176816 3.6011932 7.965864 3.8922455 4.8280816 5.560242 -1.1458724 4.0563836 6.2794685 -0.7342403 1.3521066 -2.925059 -7.644146 3.2457879 2.337797 -1.2037266 -2.6610568 -0.34815764 2.2060578 4.068208 -6.5067124 -5.232079 1.1369472 -0.9848991 -6.572167 -0.904168 -0.5924222 1.1226372 3.6029558 2.2504127 3.3158488 4.771796 -4.0245194 1.9743903 5.0908723 3.2532263 -0.8439345 -3.216784 -7.8654394 -5.6622343 0.39938074 -4.7808895 3.541658 -6.3244987 -5.3085814 0.77138937 6.01359 -3.473624 -7.065648 3.0564253 2.0651734 -4.7320247 1.7496276 -0.8455236 5.0804634 4.947483 -1.3349731 3.2485905 1.0953485 -4.9391375 0.394103 -4.594261 0.5675251 -6.3959804 -4.2450376 -0.21947218 -1.8591249 2.8054273 -1.8412725 -0.017444685 -2.9197865 -3.5634103 10.375641 7.863423 -4.161815 -1.5958453 2.7991745 -1.3547652 -5.383882 -12.288702 -4.2857194 1.1668634 3.5712283 0.18073636 -6.47893 -8.60436 0.15867265 8.162009 3.1264548 2.7136397 -0.046041895 12.323578 0.3696578 -2.9593313 -10.29146 4.762596 -2.3980074 1.1757443 6.4172306	Cyproterone acetate is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a chlorinated steroid, a steroid ester and an acetate ester. It has a role as an androgen antagonist and a progestin. It derives from a cyproterone.
72193698	8.571107 19.875437 7.4360895 -10.099663 5.6558056 -26.416464 -4.0190725 18.385689 4.8123217 14.17974 17.488712 -14.964379 -1.7964368 4.6461296 4.0751886 -13.185136 5.009501 0.12127374 -31.92391 11.932375 -23.39379 -21.134836 -19.767776 -20.1218 -16.722326 10.416682 5.8365774 19.02004 -9.54855 -17.901009 -3.1464074 -5.9994974 3.021222 17.313822 19.249187 9.712592 3.1592288 23.420591 -0.4505242 10.063212 -15.563238 -2.3773763 -2.810308 -8.248187 -20.41441 2.206183 7.5505786 -0.017695159 -5.7839136 8.5689125 25.15535 -0.45962256 15.617672 13.098641 20.548262 -6.2823176 4.032369 -3.4876904 -9.119228 -11.579848 5.939562 -13.907451 8.653913 14.29322 -2.765571 -0.5254834 8.542206 1.6223353 7.3428154 1.2035649 2.0619173 8.915923 -21.190325 7.5700564 -4.029667 0.99673235 -20.244822 6.916441 6.1885448 6.9366007 -10.236017 -14.532802 -2.53977 8.204617 4.0490227 -2.8612797 11.87827 11.490755 16.486946 -8.960717 -4.4899287 2.252124 7.182074 4.47965 -8.878873 0.52716595 16.357477 -2.8676937 5.4518027 4.29484 11.223738 8.60335 -12.394947 -3.2962506 -6.7483025 -2.9835935 0.47117162 -4.0751457 9.366506 23.873762 -19.369276 -3.7286897 -15.00539 -1.7221652 16.068394 0.547116 -1.350187 0.18908979 14.510001 15.2140255 22.850773 -3.5649297 -26.714666 -2.242437 11.858021 -26.577875 30.554592 18.799982 -1.2934493 21.677317 16.006563 -2.3965752 -18.74637 19.552359 26.27594 2.144394 9.126676 -0.36516005 31.828571 15.129505 -1.5362809 -6.0148435 3.665798 19.601944 29.846619 -26.855328 -5.086249 28.682722 -22.769154 3.5404353 15.766824 2.188202 -24.606884 0.50123984 -6.4741325 5.9217234 20.751862 22.334188 26.257658 -10.896249 -18.502644 4.0761786 -21.005106 -13.706878 10.868424 -14.331642 28.114422 14.226644 -20.910461 1.5919904 7.6976075 13.822097 11.684016 -6.5243216 1.4102337 -7.523689 27.330824 12.112161 -1.3332871 -10.283105 4.541716 -0.8227696 -9.637178 -2.1649003 13.501449 1.4250882 -5.4779906 -1.6135716 4.196495 2.9623876 17.201979 17.091442 1.99705 -3.081649 -10.492846 4.5892363 4.061139 -0.523171 -2.130359 -2.8716927 -14.164184 -11.562695 12.660382 19.807487 2.4557912 1.2428493 3.8953776 -1.3157333 13.841156 14.645448 1.1941478 2.198304 1.0898091 0.6576099 0.934122 9.553347 -8.075163 4.618133 15.64531 0.042361967 -2.610173 -4.88521 -11.849925 9.350433 -21.709782 -9.875068 -3.8814368 1.2892854 -2.2688875 -0.8644651 -1.4899918 13.685956 -8.9204645 -8.78047 2.713751 2.2099538 22.316143 -5.5968246 -3.0902905 -3.8071866 9.163009 -0.3924927 -2.206875 -8.0853195 14.184822 -2.2825456 3.929923 -5.2585754 -4.7694855 0.30758488 17.387562 8.081612 4.527994 0.13670716 -3.125036 7.718002 8.066517 -20.8691 -5.847483 -7.0319076 0.597767 -11.91816 -1.439218 -4.4856176 7.952011 -3.212265 5.0841055 2.2146611 11.991044 -8.686628 -2.5468578 7.034885 18.260357 2.8474176 22.750917 7.389524 -1.2242212 -14.828463 -0.3336459 2.3550339 0.13195363 -6.571726 -9.402101 -1.9490389 15.723035 -8.0171585 0.89887875 -8.369078 9.872776 -4.7759066 22.07915 1.5703151 16.00614 -6.6418395 4.804487 -19.27818 -1.177967 8.975944 9.178385 10.135884	3-oxodecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of 3-oxodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxodecanedioyl-CoA.
58085295	3.0028534 8.058106 1.2909354 -3.705577 1.2458576 -6.514362 -1.5784937 5.3304815 -1.6150732 3.3423352 5.718696 -5.360487 0.1493592 -1.0041693 -1.1297415 -2.5950363 0.6279329 3.142889 -9.709628 2.424096 -5.466097 -4.5232377 -2.2088847 -7.310742 -4.3960676 3.346754 0.21649346 5.7102394 -4.4542837 -4.782769 0.1854978 -2.7083814 -1.4045361 4.846649 6.179491 4.3447013 -1.6508965 9.517989 -1.5548251 3.002623 -3.434056 -2.3671486 -1.9991292 -3.9859548 -8.0400715 0.47603557 -0.050827153 2.370646 -0.6969299 4.478325 6.912166 2.461581 4.1972284 4.3149447 5.353958 -4.240533 1.3949592 -0.5843401 -2.2268991 -3.8588161 -0.29340285 -8.441985 3.7905445 10.4860115 2.5246673 0.8755487 1.0223382 -2.1101182 4.493602 0.8790707 -0.0908993 1.4004653 -6.2672634 4.606076 -1.4119263 0.8771257 -3.9627874 5.3082247 1.2693778 2.6809804 -3.9830976 -2.160481 -0.056393094 3.7700028 0.61054343 -1.0443491 5.2563477 4.085567 9.974178 -4.453775 0.49001098 2.7628999 3.572054 -0.7825293 -0.53200614 0.75282574 4.6210065 -1.4983189 5.0924973 3.5570817 5.599882 3.5802531 -5.1271286 -2.007262 -6.0225816 1.0256011 0.80276084 0.40632945 2.098664 7.1142898 -3.8535109 0.37910962 -5.9729156 -0.68056494 2.599606 0.05698276 -2.3838677 2.0672915 4.473032 4.983229 8.006148 2.3316348 -8.567261 -0.67236054 3.1777518 -9.449566 7.224115 8.750188 0.33682877 6.290614 7.7474403 -2.1121776 -5.1036673 5.30736 8.526832 -1.2336819 3.8999097 2.2841134 11.382039 1.9692638 -4.088827 -0.07704887 -1.4903908 4.060743 10.341031 -11.970724 -2.730762 9.526153 -7.017514 2.7081041 4.512791 0.9932621 -7.859329 1.48448 -3.3414598 3.8260078 7.292459 9.783911 12.065534 -2.4334223 -8.566581 1.3480469 -6.4620743 -4.95335 5.422172 -1.3555633 8.938538 5.087361 -5.8521852 4.327168 4.9137893 8.004533 1.289183 -0.46760774 -2.6305015 -0.83481205 12.086717 4.9539456 -5.4949384 -7.695146 0.10378548 0.40896028 -4.890051 1.1999748 6.0419283 3.0248237 0.25850087 0.51731306 3.1925056 4.371272 2.2595632 10.003526 0.104419485 -1.0082225 -0.31977814 1.5040877 2.9128284 4.129754 0.21800493 0.44254768 -6.4021463 -1.7186728 4.3126655 4.4330444 2.335191 -2.6825106 0.19649792 0.85350823 1.2954443 3.8773289 -1.3530638 -0.8100771 2.3491466 -5.076602 -0.5378306 0.8618988 -4.5920305 0.06311224 9.061251 -2.0770721 -3.7312856 3.0261219 -3.3702896 5.169353 -12.239548 -0.6560603 -4.100069 2.3033931 -4.3471417 3.2774558 1.3006568 3.3477623 -3.8776925 -3.637556 0.45292825 -0.24299338 9.190702 -0.9675952 -4.475671 -1.3360844 0.32639334 -0.5400092 2.5307488 -2.704816 5.4931583 0.95930064 -0.38259965 -1.8442891 -0.8528444 4.1288996 4.545242 0.29164228 -0.6957805 0.52533346 0.79347503 -1.4290987 3.6226177 -7.2057414 -3.9398108 -1.1748015 1.5325319 -4.3541226 0.0995225 -3.5113 5.240979 -1.0589288 1.2559731 -4.4724884 4.8066115 -4.1751513 -2.0101824 -0.71032655 2.145328 -1.2828611 4.6255674 9.664607 -3.4650354 -6.837363 4.4786787 -0.97233933 -1.1882823 -1.9865986 -3.3126843 -1.0068688 6.9953523 -0.08830626 2.2092676 -1.9705479 4.7406187 2.065211 6.4122443 -0.53702676 6.4188137 -2.3142216 2.729709 -6.1203794 0.5072504 0.71613586 4.292751 5.2456694	1-decanoyl-sn-glycero-3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as decanoyl. It is a 1-acyl-sn-glycerol 3-phosphate and a decanoate ester. It is a conjugate acid of a 1-decanoyl-sn-glycero-3-phosphate(2-).
52921635	4.602814 6.7148757 -4.231288 -1.6574664 -3.9297678 -8.494569 -6.047991 -0.5841711 0.40471607 10.153114 6.6181984 -7.1368146 -0.43491375 9.847234 2.583943 -0.1353485 10.880461 -2.4259279 -9.422009 7.617476 -6.6999393 -9.063809 -10.449083 -3.2970107 -7.985416 3.5588 1.4528053 16.361713 -2.0182068 -7.5830545 -1.4029944 1.1629676 -0.4630683 8.43121 9.359192 2.0353613 -2.2837195 6.0589957 -3.9500718 3.0872455 -5.2504206 3.1111248 11.970532 -0.005120367 -3.2490988 -4.267387 3.3343287 -3.0276718 -3.4679112 5.529709 6.813736 -4.158573 5.9307394 1.0921211 3.9721136 5.5346513 0.993703 4.381907 -1.4366951 -0.72163093 5.2958875 -7.2725983 -3.5148702 10.3320055 -5.352002 -1.1804872 2.558667 5.3404546 1.7455593 -2.6009355 -2.2700567 4.026249 -6.2927837 -0.6673089 5.075574 -6.957237 -4.53007 8.093997 4.414249 4.4968286 -4.033356 -3.3952327 -1.4754052 9.595063 2.8079498 -7.789931 3.144721 -3.002142 12.661421 -5.797818 3.0866642 0.48730373 -2.5209818 5.098597 -4.334656 4.9699264 -1.158612 -0.93463844 -3.8875687 -2.4234781 -0.042526573 -9.1022835 -9.300959 -0.32596108 4.4497085 3.206202 -7.619014 -8.390211 -5.9117393 9.920163 -9.090343 1.9916263 1.6870936 -0.4124143 5.236398 -6.297727 -0.063544214 0.21393758 5.0514293 8.307494 2.4684782 3.8452783 -3.6770754 -3.674469 8.256559 -10.636008 12.070828 5.4213033 -4.295771 9.335414 6.410894 2.4261212 -9.539671 3.1151445 8.936353 3.0650213 5.377815 5.3959703 11.192581 9.024981 -5.5392256 0.5396401 0.77140963 7.925146 2.6067207 -7.0413446 -6.770372 5.890859 -4.8066177 0.6920123 -2.9982724 -2.9275503 -7.562955 1.7170144 4.0498548 -2.7984366 6.562706 4.995107 7.6553736 -4.7932515 -9.934818 3.7557342 -8.067881 -5.3240843 -10.564312 -4.2328396 9.344483 3.4629445 -7.635511 -2.0314586 -1.5903357 3.424176 2.7034173 2.9116893 -1.7342592 -4.2969112 2.9267538 10.502396 -3.3514946 2.4257288 -0.5106021 5.5324607 -9.895391 -1.0302668 6.275096 1.211362 -5.4727945 0.615634 2.5569227 4.113478 10.1709795 7.1890974 6.7553387 -7.1028366 -0.12682419 2.4692748 8.489545 0.8972131 3.0875072 1.9173522 0.8389387 -2.792518 5.507385 7.992046 3.6757534 5.9753885 3.8417048 -0.7830133 2.778475 5.4532614 -0.39242226 0.3035782 -2.070725 -6.739447 5.671439 2.5480852 -1.85025 -5.773111 -0.32794338 1.4367726 5.0450854 -3.371139 -5.225806 2.0736933 -3.1403477 -5.9919853 -1.9353505 2.0466576 -2.205793 4.977415 0.793595 0.029655725 3.1377165 -3.8612666 2.2547235 5.3287964 4.8577027 0.24674007 -1.2150354 -8.251684 -4.360774 -1.3203071 -4.72681 1.8753089 -5.97265 -4.1838336 2.0463753 4.4731994 -3.1927025 -4.9491925 5.7807155 1.5393596 -3.7995884 2.100279 -1.0237225 5.632833 7.840543 -4.072192 1.1169456 0.70142305 -4.8544493 -0.80983746 -6.357686 -0.9328854 -6.786971 -3.7772362 3.174223 -2.6180878 6.16085 -1.9680555 -3.4658127 -0.681009 -1.0102649 10.148718 7.6032743 -1.8434073 -3.2190685 -2.8506048 -2.876326 -8.896942 -11.528896 -2.851243 1.4138588 1.136854 1.5363078 -6.9253364 -9.808823 0.07492559 10.466189 3.6877456 4.4662094 -1.573126 11.682678 0.5527425 -2.9845924 -11.073413 3.5067906 -3.0984485 2.7435029 5.5177894	3-(progesterone-7alpha-yl)thiopropionic acid is a steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 7alpha-position. It is a steroid acid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.
86290216	10.2439785 21.537373 4.6399665 -7.176669 4.472781 -25.157042 -6.1114926 14.655389 8.306946 15.686753 18.13082 -14.945703 -4.3009224 13.129036 6.1043897 -9.366046 10.591564 -2.0868294 -33.9223 14.473896 -23.28745 -22.48696 -22.477468 -14.630542 -19.666441 8.9574585 4.434945 22.974064 -7.215848 -17.182394 -0.94663906 -1.7836127 2.4944782 17.606888 23.221441 7.278854 2.960693 19.80743 -2.694839 4.6958275 -17.128881 1.3871274 2.686651 -8.44894 -17.36958 0.0026146863 9.778343 -0.9358853 -5.4598813 9.288574 23.919456 -3.434297 15.494484 9.379154 19.130161 -1.3456252 3.185448 1.0202187 -10.288719 -10.991089 9.656497 -13.181481 7.30773 15.016649 -5.03164 -2.9576724 9.026066 4.608588 6.0037966 -0.8633218 -1.3594627 9.4522295 -21.053799 5.4483914 1.646332 -1.422502 -19.313234 11.852414 8.337908 8.170974 -9.25018 -14.014328 -2.1701355 9.931362 4.0401382 -5.2329426 14.431052 6.8627114 19.860586 -11.305061 -2.2058082 -1.5120238 4.411016 3.5529041 -9.657854 3.3028703 14.223994 -1.2308177 2.7007802 1.433161 9.186984 3.3657768 -14.662387 -1.582987 1.534543 -1.874685 -2.7461386 -6.6222076 5.521572 24.969606 -21.867512 -4.181003 -8.391795 -2.1760216 19.643478 -2.3850946 -2.169579 -1.1102397 15.693608 15.196019 19.717293 -2.3030045 -26.76556 -2.5131185 15.332696 -27.688795 32.025047 17.034868 -4.22014 24.6886 13.591007 1.2459841 -21.954813 18.815287 29.257742 4.141563 11.297182 1.8536189 29.225672 19.94049 -2.9788053 -6.7963576 4.050629 19.139423 26.344221 -22.11931 -7.503739 28.55411 -22.951056 2.9368083 13.842136 1.5617952 -25.539946 1.2117724 -3.8889337 3.9506512 21.563454 21.272293 24.945904 -13.159698 -17.21365 3.2617428 -24.119995 -11.933096 4.0940714 -13.830346 30.611507 11.865055 -20.650124 -2.4688299 6.584295 13.161506 11.878159 -6.9979997 0.18082166 -8.1628275 22.009163 13.684199 0.952417 -3.0912778 0.8095144 1.841572 -11.177161 -3.3889492 13.243528 -0.21830764 -3.109689 -2.9032624 4.278366 0.57499915 17.848173 15.605785 5.479987 -5.3900547 -7.558082 6.339342 5.9073405 -3.0080142 -2.5287063 -0.3201905 -7.685099 -11.5769415 13.834465 21.109594 5.351746 7.352742 4.3678045 -3.4835436 13.2654915 15.827166 3.3083363 2.6853492 -2.468597 1.0113065 0.741407 11.702545 -3.816052 4.2382627 11.518221 0.4775768 0.9730348 -11.658248 -10.852171 7.9300222 -15.309482 -15.24021 -4.8114114 0.074250355 1.3209193 -1.2873274 -1.3499377 11.907896 -2.9978108 -7.252941 1.4218764 3.360008 20.939724 -4.4158907 -1.7207215 -8.835614 5.1007376 -1.7998486 -5.159988 -5.4379535 10.533155 -2.207616 3.625487 -2.4155056 -3.4764738 -3.7516465 15.815365 8.85998 3.7750578 1.3185425 -2.6879702 12.0829 8.363821 -21.23857 -4.5855985 -4.150372 -4.285956 -8.230552 -4.449324 -2.034475 3.6724656 -6.6111403 5.826409 2.4635262 12.371507 -6.7553754 -0.9519975 7.0793424 12.989796 2.6534257 25.893892 4.6063223 -1.2863762 -15.14152 -1.6695303 0.06606698 -1.3217733 -9.841525 -8.632943 0.6199565 13.817483 -13.565192 -5.9040294 -8.410102 13.027569 -3.502957 16.816147 -1.3506323 21.569193 -5.6449494 2.9750085 -22.226395 -2.062263 6.9839787 6.913072 11.198974	3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA(4-) is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA.
132282520	-16.67068 4.03875 -22.523836 7.7519436 -18.664097 -18.855757 -4.446614 -2.8719158 4.0777025 7.0489445 -0.5386731 -34.181694 -8.614921 29.975998 -10.729623 -3.7649848 12.086023 2.5150707 -31.880278 10.455358 -20.68875 -9.835683 -17.996973 -10.199322 -14.250646 -1.1707913 -0.5784453 32.819786 -12.603296 -19.881628 5.978605 -18.974949 -1.1760902 22.52922 30.251377 5.0172677 -5.876009 -8.425143 -23.642988 2.3800747 6.044421 4.4368734 -5.868536 -9.680148 -24.94657 -15.764189 11.750646 8.986946 19.300123 14.339909 14.495882 -10.544708 11.298312 8.552031 -6.6841307 -4.3648224 0.44735876 -4.874485 -11.7820635 -10.403851 -2.0535724 -8.274561 1.5731696 27.856411 -10.881396 -4.557116 23.127657 25.57784 2.7460537 -0.5802749 -7.4094 10.420922 -22.135288 -10.871193 7.731807 -16.841887 -21.349604 30.369541 20.22026 27.321663 -1.8256333 -4.608674 -1.5465946 29.694073 2.1698408 -6.513841 16.121208 -7.0979595 37.06981 -29.113 -9.665702 -2.922724 6.1470957 1.6160866 -19.471506 28.674204 -0.80719805 12.981637 0.17186485 0.60989976 -3.9186652 -14.496334 -24.503391 8.03176 17.47171 4.4024158 2.438716 -8.114069 -16.530462 28.674122 -10.0128145 -18.97359 -27.98999 -14.331543 24.70121 -6.0487275 7.2984495 11.472837 19.251316 20.65782 0.31110013 1.0956662 -16.841597 5.5334225 17.89588 -31.708096 45.04984 18.840836 -1.9069757 23.104513 28.565228 -15.423417 -30.94734 17.978352 32.088158 -0.6617544 18.08028 16.82702 19.923473 24.410824 -9.953197 -9.650328 -9.602466 13.542335 28.303385 -5.7847075 -12.649236 24.736088 -17.900501 -10.025036 5.365659 -12.680975 -55.515133 9.392604 -1.5800532 -18.97304 20.608791 12.79717 18.760603 -19.151123 -17.442291 10.959132 -40.805798 -13.291738 0.5004358 -15.943838 37.763912 26.032755 -17.891764 -20.389471 -3.3758454 29.584766 20.394287 1.079133 -11.146027 -22.13804 12.382151 37.844444 -18.801392 0.8011447 0.81059253 3.9786417 -11.110666 -14.084828 19.00568 -20.623154 -4.044088 26.236124 11.714961 10.435612 17.937023 15.549597 8.961987 -6.544949 1.0786134 7.5993366 4.2141404 5.1177692 5.0032105 14.913948 6.6919923 -17.738396 7.743429 18.82198 6.4631524 13.241891 12.838112 -22.263294 0.7891063 -0.89672846 17.532753 -7.3665433 4.118195 4.4042487 1.4992405 14.05066 12.082592 -0.12669319 -16.354202 -3.4496853 9.234996 -34.467606 -10.515022 -3.3808532 -34.002186 -10.702184 -6.0583353 -12.143172 -15.731815 1.1014378 10.037068 9.368713 4.108474 -0.8735493 8.630993 -6.2115173 14.628267 -2.5327485 -2.7661827 -8.683447 -9.643709 -15.2409935 -6.05862 0.95824915 4.6917973 -4.9394264 3.7963274 0.49028966 -10.0604105 -7.7687583 33.33671 18.17492 -5.4841805 7.837516 -12.553339 8.490142 13.332915 -14.289546 -3.166683 0.4348281 -4.023498 -9.682417 -30.641293 -3.7715292 -14.359275 6.5984087 4.141926 4.1014433 16.425993 12.6365385 8.732191 -33.889908 -11.919362 17.934101 22.027323 -9.126508 9.1895 8.241708 -12.9592705 -23.980598 -43.730385 1.2337524 -19.705442 20.422121 20.65805 -12.142007 -16.15768 4.2913895 26.750128 8.116221 2.79778 -9.984736 41.96501 -22.655085 -6.4732776 -29.366192 1.8011962 -2.4630144 -7.26102 11.23078	Cyclosporin A metabolite M1cAL is a cyclosporin A derivative that is cyclosporin A metabolite M18 in which the 2-hydroxyethyl substituent of the dioxolane ring has been oxidised to give the corresponding aldehyde. It has a role as a drug metabolite. It is a cyclosporin A derivative, a member of oxolanes and an aldehyde. It derives from a cyclosporin A metabolite M18.
5164	0.9200634 9.171788 -4.7741075 -3.694066 2.4288602 -5.6065454 -12.244447 4.5298057 -3.016819 3.7697415 6.1032434 -9.786442 -0.734773 12.915352 0.9625659 -1.0004125 4.412349 0.87627405 -11.570834 6.473756 -8.674773 -0.33905897 -4.851316 -7.105261 -3.626448 -0.314455 -2.6149762 7.809069 -1.5331471 -3.0015976 1.6763562 3.9035745 4.4688296 4.6125784 3.616364 2.3360271 4.158388 1.6425995 1.2777352 -3.8342748 -3.1830473 2.8813868 2.1253314 -2.32633 -3.8937309 -3.163005 7.593136 -5.307789 0.45552415 1.5169611 6.005656 0.076102495 4.267254 3.7824602 -2.4646103 0.4719434 -0.6110076 -5.491617 -7.164228 -1.8602949 0.89317423 -1.293582 0.24703428 2.440916 -2.9918032 0.41567212 -1.526005 2.12181 -1.413281 3.9508069 -1.4469781 3.0478768 -3.392395 -2.505144 -1.6416464 -0.43473282 -3.1492884 9.050393 9.685837 6.8137417 1.6712213 -5.1608205 3.5141575 3.1925063 -0.4524438 -2.4723592 4.3906417 -1.379974 11.32296 -7.506748 -4.7139335 -10.046111 -0.13268842 -0.963896 -1.7104509 3.3638222 -2.47435 -1.7595823 -5.961162 1.6630754 -2.2439446 -6.887106 -7.821187 -3.0279217 7.0831604 1.2311926 0.56037414 -2.5514202 -2.0475378 6.5526505 -5.032328 -3.1047046 -2.8461165 -4.2258573 10.428708 -7.647756 3.0039728 2.6175833 5.647942 7.3155584 3.864718 -3.7059507 -10.906757 -1.1058 10.483662 -6.796065 12.893383 5.9465623 0.024278091 4.9924297 6.749967 0.9805338 -11.65413 4.41775 13.030697 3.53916 1.2253691 -3.3070903 3.9714448 7.619325 -0.61070085 -1.6156425 1.5556271 8.013483 7.3567715 -6.1989574 -4.1345353 6.863553 -9.56064 2.520197 8.4160385 -3.7522388 -12.652803 0.7127458 -2.9370933 -2.734766 6.9705987 3.4235513 2.7272704 -9.505365 -0.7282662 -3.1212516 -10.66429 -2.8604853 1.5971819 -7.4891567 14.1171665 1.8802595 0.85648006 -3.1232977 -3.4063592 -6.554327 10.941792 -4.011908 5.5947943 -4.253284 0.15304895 -1.0022885 -0.8543144 3.827323 7.014038 0.44113266 -1.5199676 -3.8958533 10.194291 -2.0752912 -4.7510233 1.6080531 -1.0398078 -0.62097704 14.406984 -2.1654902 -0.73278034 -5.4404564 -5.6760063 -1.6335796 -0.7662217 -3.7975986 -1.0397494 -0.45370406 6.3576145 -8.407364 2.1320114 3.0564983 1.740373 7.3360605 0.05810985 -4.087742 8.422736 5.016265 0.26462537 9.043938 4.2481313 8.306566 7.51845 6.617119 0.8030986 1.5889297 -6.6414127 -2.5219953 5.158259 -17.615885 -8.425642 -5.2929554 -7.134762 -1.4573653 6.3887568 -7.49037 3.1428037 -3.7510982 -3.2950807 8.098817 4.2847686 -4.273481 -1.1051596 3.5634997 0.76158017 3.106853 4.774704 -0.8600344 0.99748355 -10.642211 -7.7350726 2.9370992 -1.826319 -2.8580515 6.9739413 2.3697896 -5.043868 0.027452186 5.1310635 6.1014853 7.938128 -0.7900824 -5.8098416 4.231636 5.8595734 -9.890285 0.84746444 -8.241745 -5.3890076 -0.9167826 -7.7433376 7.378437 -10.282529 -2.5446393 -3.4655707 1.0938917 1.2472419 6.0291843 1.6245419 1.7543395 1.7652489 5.9568825 14.600586 -7.761728 3.697628 0.2738201 -3.1998076 -1.8357686 -6.0458813 -8.3090105 -3.2336657 6.278313 1.3944514 -6.1305966 0.4623466 -3.6356666 2.998188 -4.0336976 1.2187047 -0.12004831 9.131807 -4.460145 2.0579734 -7.261661 1.4641144 2.2829206 -2.1943552 3.4306412	SB220025 is am member of the class of imidazoles carrying piperidin-4-yl, 4-fluophenyl and 2-aminopyrimidin-4-yl substituents at posiitons 1, 4 and 5 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an angiogenesis inhibitor and an anti-inflammatory agent. It is a member of piperidines, an organofluorine compound, an aminopyrimidine and a member of imidazoles.
46906042	0.18443057 0.9644154 0.753662 -2.0525813 -0.53355086 -2.9958544 -0.57283694 1.6610857 -0.8283915 0.9845581 2.327966 -2.5077972 -0.15458328 -1.4831303 -1.8550777 -1.7481012 -2.5560455 -0.22344738 -2.3056905 0.7198434 -3.546454 -2.5973442 -2.6502123 -1.9256978 -0.44547808 1.9067106 0.40153927 -0.006981194 -0.75246876 -2.1527677 -0.17579596 -2.9544647 0.2614834 1.090536 1.8499203 0.5184677 -0.8357797 1.7089443 0.73002607 2.8446903 -1.3635691 -2.2815442 -0.6754714 -0.049350522 -1.9274732 1.2799768 0.02721879 0.86439204 -1.8332677 1.6448648 3.027136 -0.14961185 0.95189106 1.1988347 1.2686547 -0.43320647 1.3883165 -0.63154525 -1.1090336 -0.24894886 -0.15949827 -0.9251076 1.6171229 1.3034701 -1.4369527 1.5654762 1.0298787 0.41306967 -0.079234615 0.19566333 0.70289886 1.7964255 -1.9598031 -1.174683 -2.1589592 0.019950636 -1.086234 -0.18348089 -0.5122192 2.4288554 -2.06444 -1.9369972 -0.35467616 0.88885796 1.0843431 -1.5441035 0.9222204 2.5744572 0.1017583 1.498316 -0.5991141 0.6667166 -1.0816997 0.53816867 -2.0479763 0.8669679 0.4352718 -0.25153518 -1.2756513 -0.20017917 1.5820317 0.61585045 -1.0730652 -1.2857105 -0.80788463 -1.368507 0.8283606 -0.72539264 0.0247063 -0.080249034 -0.81072366 -1.645263 -1.3260245 0.95408595 2.3452077 -0.19930741 1.7001039 -0.55947375 1.9681911 0.80429626 1.8741038 -0.79809564 -2.9305272 -0.733243 0.0061866352 -1.679763 2.378124 2.5448885 0.31814417 -0.8410834 2.7617216 0.32650772 -0.966135 0.8533921 1.4477034 0.42448518 0.41947073 -0.3027484 3.6712608 -0.770982 0.001776576 -0.20748273 1.018652 2.400387 3.076123 -1.7345564 0.254767 2.4485536 -0.7839465 0.7101996 0.7956407 1.1142685 -2.727318 -0.9176712 0.5496332 1.0262196 3.0778923 1.2295076 0.9512028 0.089497864 -2.0138993 0.6360932 -0.43256187 -2.2547293 0.89988285 -3.256097 2.4535997 1.0178081 -1.6011828 1.431203 -0.18766528 1.5899904 0.33976683 -0.7541991 0.5918619 -0.92261565 3.370169 1.3754345 -0.88152426 -4.0834513 2.2516747 -0.0015989486 -1.6058077 -0.29170588 1.1437757 -0.13106209 -1.0959829 -0.17402294 2.0607908 1.7053093 2.422394 3.5453365 -0.019028127 -0.79929817 -2.8319976 1.2842199 -0.13571323 1.134188 0.8246343 -0.6447608 -3.0731764 -0.53991234 1.0097388 1.1168356 0.057567663 -0.49494603 1.4179596 0.46064717 1.2922318 1.4784662 -0.31790835 -0.2673387 -0.428325 0.047605976 0.2603633 0.38698035 -1.7955449 -0.15787873 1.3033321 0.30059978 -0.010690518 0.84831053 -1.0660926 1.3226051 -3.498745 -0.71317947 -1.352199 -0.7953236 -2.7049336 1.7118132 -0.70767033 2.3023221 -1.513764 -0.7206915 1.5847747 -0.33129504 2.270126 -0.61160123 0.65224093 0.6760364 1.9107165 0.33954856 -0.24329169 -0.6461064 0.8072026 -1.7257949 -1.4799061 0.9352865 -1.7340584 0.9580321 1.9897524 1.2617875 -0.47564945 1.6963385 -0.44568425 0.4577353 1.5612959 -3.8215458 1.6115867 0.13481405 0.8270304 -1.010453 0.8548156 -0.61542916 1.1807263 0.6400919 1.4548087 0.9906911 2.9219794 -0.1548908 -1.4109147 0.91664034 1.6740533 1.6006458 2.688349 -0.96171135 1.4948566 -0.48312414 -1.511201 -0.9807935 -1.0006105 -1.5090153 -2.0116622 -0.2510756 3.133323 -1.18153 0.01451448 0.59178185 1.4800731 -0.3071425 4.265458 -0.007827222 1.5201566 -1.9414963 -0.52766275 -2.671956 -0.55901396 0.1454474 2.0639954 0.59743357	3-amino-L-alanine zwitterion is the zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-amino-L-alanine; major species at pH 7.3. It is a conjugate base of a 3-ammonio-L-alanine(1+). It is a tautomer of a 3-amino-L-alanine.
92136142	3.203203 9.7980585 2.5481694 -8.439788 2.4898791 -9.85272 -3.3449283 8.002734 -5.905892 4.4327755 9.143501 -11.53088 0.13960096 -1.7001569 -1.9754013 -4.759569 -1.5020158 4.0422015 -14.591384 2.6409695 -10.408308 -8.422988 -2.7371025 -14.264362 -5.105609 8.877057 1.6021097 8.690238 -7.019554 -9.324602 1.3372642 -5.779418 -1.2302977 8.807221 9.370311 7.909267 -4.743244 15.656418 -3.7650447 7.741066 -5.026494 -8.426166 -2.0723922 -4.3362775 -13.068179 0.7136743 -1.2995536 4.2492857 -1.2690104 8.340326 10.243508 4.212059 7.2013283 7.3059864 8.340656 -6.9943714 3.6034467 -0.11988033 -2.0822783 -5.558162 -1.0502841 -13.869333 7.0226135 16.51098 4.957343 1.4638486 0.94228184 -2.3628542 3.3137362 -0.17333028 -0.4647357 0.9490509 -8.929266 6.754764 -3.2082062 1.1107752 -4.0798006 6.533328 1.3030632 3.055419 -8.093326 -4.049625 0.15318291 7.9729815 2.2029603 -2.828458 7.430383 4.932123 15.639317 -5.647547 1.64605 4.8806124 5.4756207 -0.8618407 1.1519438 2.130749 4.1540737 -0.15330046 5.9338346 7.9184184 8.080404 6.9076433 -7.7645555 -2.7840197 -8.1825 2.0035248 0.3008604 3.5392878 3.420095 11.229329 -7.5635977 1.9041716 -9.711315 -1.7064279 3.8963804 -2.2123027 -3.125917 4.7514033 7.6726646 10.680633 13.005141 5.35067 -12.984095 -0.12268339 5.167335 -14.996726 11.019852 15.028388 0.25797468 8.456307 13.486753 -3.42018 -7.635048 8.053495 11.434699 -3.97822 5.241417 2.0885766 18.732841 0.13273086 -6.5855303 0.15566194 0.48474804 7.563865 15.374652 -18.619621 -4.933667 13.907852 -10.524721 3.0305579 5.4507537 0.4174741 -11.739669 4.010783 -5.13423 4.443303 9.63579 13.6982765 18.245262 -2.9174685 -12.661972 1.909944 -9.762053 -8.966013 8.79571 -0.17619099 11.849275 7.9615135 -7.255896 7.5656905 5.434351 13.372704 0.72143936 -0.6867414 -4.531627 -1.2824166 19.44843 9.63583 -12.629478 -16.463991 0.41616875 0.94127715 -7.101422 3.5308826 10.139487 5.1585793 -0.119049974 -0.17968781 6.7314615 9.684471 4.087151 15.456803 -1.8062134 -2.6134949 -0.23572168 2.7752306 2.4144502 7.3761067 2.7612264 -0.003865108 -8.389709 -1.56615 6.4664383 5.6896353 3.4362893 -6.1397643 0.055794016 1.6100341 2.0515432 3.3246975 -1.5213251 -1.8154153 4.434044 -7.7805557 -0.49655783 2.2573771 -8.941753 -0.09167862 11.877452 -4.15178 -5.5222507 5.3988366 -5.035597 6.8292437 -19.494081 0.32070208 -6.767374 1.8777958 -8.9008875 8.278051 -0.19312496 3.1320992 -7.728133 -4.2314034 1.8180735 -1.4700612 12.627836 0.10244863 -6.187722 0.033443972 0.10170093 -2.4094052 4.3247323 -3.657827 8.4193 2.965944 0.68636465 -4.313786 -3.661409 7.765359 7.930352 0.37230223 -0.49997938 4.0294085 1.3324702 -3.2556086 6.6972513 -9.33016 -7.3112726 -2.9377244 3.1728342 -6.819271 -1.5145112 -4.795295 7.55014 -0.27744097 2.5003276 -6.4058857 10.0452585 -6.0937815 -3.7619462 -3.5477748 1.3942751 -0.70609707 5.7773356 13.525632 -5.5428386 -7.707547 7.36802 -2.6484463 -3.5198312 -1.7514048 -3.464407 -0.68063486 12.849126 1.954384 1.5595931 -0.8877719 8.707818 5.032258 11.0085945 0.46069822 9.74187 -4.3697586 2.8181756 -10.700369 2.0166624 1.7199943 6.7295856 7.429285	N-hexanoylphytosphingosine 1-phosphate is a ceramide 1-phosphate in which the sphingoid and acyl components are specified as phytosphingosine and hexanoyl respctively. It derives from a hexanoic acid. It is a conjugate acid of a N-hexanoylphytosphingosine 1-phosphate(2-).
23615305	10.583768 16.156107 5.805324 -2.334301 0.47190368 -20.48687 1.2269411 11.16999 8.7766695 7.1311507 11.484399 -4.9829364 -8.565667 7.911627 1.320542 -7.3865 1.2442836 -1.9918861 -16.93996 10.612385 -16.56851 -14.444304 -14.945925 -3.5413196 -14.563846 2.800278 0.3812132 6.2634587 -4.358565 -5.0998216 -4.3765445 -2.2861333 0.56994474 6.1742806 16.359102 2.6161315 3.2681022 10.253606 -3.3971376 0.008476138 -13.852721 1.982703 -5.045462 -7.2044215 -7.3617826 6.460953 6.4409513 -1.9960897 -6.3187413 1.2439578 20.068676 -5.9963098 12.654174 4.19267 16.580954 -4.3016734 -1.2803032 -0.9473925 -14.822712 -5.8769517 9.272862 -7.3793864 1.83115 8.239901 2.406571 4.435584 5.116505 1.5425107 5.4302187 -6.541813 0.6347238 5.728871 -14.143678 2.980975 -0.9943241 -0.5963487 -18.666668 5.029554 2.349239 1.9085788 -3.9485047 -12.297342 -4.4251795 -5.442464 -1.5363071 -0.7658483 14.609134 8.49711 9.248558 0.4722255 -2.6196759 -0.0908595 1.2220998 -3.0945768 -10.077686 2.2052674 18.8674 -2.8452387 7.236017 -1.0758921 12.65723 5.680789 -10.383379 -4.2272973 -4.5513244 -5.1052775 0.13861674 -5.47267 9.828323 8.562428 -14.44474 -2.6780279 0.059077643 3.5551689 16.655643 2.3927116 -2.40074 -6.5945644 11.610388 2.947856 16.137653 -1.3909957 -24.531641 0.8292155 5.403238 -15.26443 15.345117 11.924632 -2.191093 10.187188 4.758911 2.8939219 -10.455157 11.263205 16.22644 4.8980236 17.007914 -4.953426 13.172477 8.687137 1.2662292 -0.6706956 -2.5157099 6.678049 17.807161 -9.786894 1.7043605 19.208748 -8.135497 2.178914 11.994989 6.014803 -14.751912 -8.955641 2.280208 7.123657 15.524843 12.856248 13.142761 -1.9177305 -8.702627 7.9877896 -13.597458 -1.718018 4.8131175 -10.085244 17.201555 2.8561366 -19.186758 -0.15462992 12.380557 14.629798 7.10265 -5.2408986 -1.7305871 -4.452653 13.325192 7.9653854 14.255159 -1.87309 -7.2108054 5.8355274 -7.5799427 -5.2237124 -1.5934458 -4.8462234 4.6202927 -3.6986248 4.7329564 -0.6526413 3.4835532 13.538697 5.157652 2.840668 -9.068871 0.9056851 5.6306753 -1.5746746 -10.873217 -0.92124104 -11.422375 -6.2444305 10.577555 14.686162 8.932207 7.4271626 0.3574053 5.7199025 11.200797 15.932766 -0.9737983 -3.7702794 -7.0748577 0.73216957 -7.137201 -0.42465815 1.0778478 3.9536128 13.191281 0.9368798 -7.6156545 -8.103745 -2.9650288 7.28474 -3.2947989 -14.708073 -1.0156995 -1.5878295 -0.33586657 -2.1276379 -2.8672903 9.886155 0.6536826 1.5606904 0.52472734 -2.9517717 14.314045 -9.325375 -2.8290296 -3.0243354 4.365775 1.7203901 0.4150435 -6.799497 14.817567 -0.30991337 -2.5101326 1.3764874 5.1640215 -3.652384 2.935711 -1.3960079 0.68904823 1.0756415 2.9549127 7.101088 -2.7252543 -13.024428 -1.3543682 2.5418544 -1.1624333 -0.17236832 5.1215363 -3.520935 7.935932 -4.539849 -1.7599078 0.1772442 4.7715116 -3.7967007 1.0126406 8.77405 10.538942 -10.043027 15.793664 8.117384 2.4925878 -17.866228 1.9933538 7.3495893 11.609185 -11.208355 -10.469268 -1.7530388 7.060471 -11.02508 2.3900986 -9.064227 -0.052096605 -2.1751242 7.874449 -0.5176382 7.8176484 -4.71714 3.8356392 -6.857806 -9.870494 5.6052785 7.5057616 6.2314095	Myo-inositol 1,3,4,5,6-pentakisphosphate(10-) is the anion obtained from global deprotonation of the phosphate OH groups of myo-inositol 1,3,4,5,6-pentakisphosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a myo-inositol 1,3,4,5,6-pentakisphosphate.
15817377	0.15477555 3.6750646 -2.0374265 -4.4555154 -6.9423385 -6.3913536 -6.8121247 2.1266205 0.47068992 10.933046 7.9606867 -5.911641 2.0630498 8.955791 7.281407 -4.586114 7.2020035 -2.5518646 -13.255114 0.9519458 -2.211617 -11.844145 -6.5861435 -3.6122537 -4.42735 -0.6212777 1.4827089 14.578028 -2.0201287 -8.337322 -1.1632414 -3.3987195 0.011620149 4.3745866 8.908441 3.6899488 -1.0182592 7.0937533 0.34886554 -1.6259284 1.4584714 3.5333807 6.9437594 -8.875498 -2.6732588 -2.0383732 1.0327957 -0.79556286 -0.91427237 7.574002 9.372933 -6.0793242 6.9696517 4.320955 2.4418044 3.9637518 -2.8656924 -0.44561264 -2.5137587 -4.5318904 7.33803 -5.1756735 -2.164936 9.297728 -6.178484 1.0064756 3.9031107 2.2823074 1.6569884 -0.14071783 0.10073905 3.3038824 -10.084589 0.9678121 0.7970543 -1.9893698 -3.8249776 8.166346 3.5727377 3.7230527 -3.8452966 -1.5387152 -1.1781198 6.8258753 4.1383147 -5.474325 1.9754273 -5.4584203 8.99795 -3.2800193 0.6405431 -0.8305087 3.921962 0.39611173 0.02828987 2.711562 3.5299232 0.9335642 -4.703221 -4.376269 1.122463 -6.8769593 -7.61794 -2.3495243 2.4095268 3.5094376 -0.10499869 -6.530587 0.22966501 4.812382 -5.06593 0.24189883 -6.386933 -3.5390136 4.928374 -2.9657433 0.28348958 1.9026401 4.9995656 9.357544 4.126234 1.0649039 1.5242133 1.0786045 5.596444 -13.176675 10.165873 5.914149 -3.5227127 8.686928 5.8716516 1.9918454 -10.478319 4.351622 11.678285 4.002743 0.30911 3.6065314 13.190058 10.876301 -5.165486 -0.6687502 -3.2796156 5.698623 7.683357 -15.673563 -5.457121 2.1250105 -7.353673 0.3640709 -1.9402847 -4.2477593 -14.015712 4.531819 2.4381216 -0.50506675 6.0309577 7.67544 9.665581 -6.585602 -8.307128 3.5117111 -2.1866245 -7.462449 0.74779856 -1.0590974 8.664697 7.8056846 -11.820297 -0.7747364 3.5692363 10.689962 1.393379 2.6165535 -2.1277678 -3.8612792 6.197589 7.924562 -4.3594065 -1.4083073 0.356604 1.6813347 -11.565614 -2.8793461 5.5928082 -0.21723801 -12.684274 5.5936933 0.109768674 1.2503034 6.794636 7.8274164 2.2639594 -2.4785607 3.1946342 -0.09747195 11.612741 0.38664836 2.2842507 4.502487 -0.24759278 -3.8320026 3.395172 8.369418 -0.42429996 1.0794319 5.564405 -4.7344036 4.958157 4.1353106 -3.3739965 4.9065895 0.17459512 -8.426737 5.3555994 -0.8658334 -1.4368577 0.8092597 3.0913339 -0.96446216 3.3284802 -0.17508227 -5.7997656 2.1645498 -6.779643 0.000981696 -0.027575105 3.1916344 1.8074468 2.5334718 3.1716852 6.7589 1.1811962 -8.391868 1.8584746 1.0708404 2.0431814 -3.6099725 -6.5178795 -11.185079 -2.4587958 2.491792 -3.4769025 0.16140461 -3.9228296 -1.8421738 -0.8319919 1.2522954 -7.4460554 -2.3997931 2.4811566 3.0720959 -0.1875354 1.7272217 1.1401516 0.010295361 4.215045 -3.4328585 1.3625218 -2.4529483 -5.8438344 -5.872649 -6.549458 1.068964 -4.28979 0.8342205 3.017999 0.95790637 2.6955385 -1.5940566 0.22419779 -2.75689 -2.4472005 9.198781 4.8630295 -0.7853625 0.31748492 6.3344684 3.2996821 -2.646923 -12.598509 2.902292 -4.2923026 3.5688443 5.176347 -3.856022 -4.433868 2.9636197 7.927916 6.644373 6.233003 1.4495094 10.842176 0.86312497 -2.65598 -10.547168 5.4594903 -0.8752892 2.0776923 6.303765	Vibsanin B is a vibsane diterpenoid that is (2Z,6E,10E)-cycloundeca-2,6,10-trien-1-one which is substituted at positions 2, 5, 5, 8, 9, and 9 by hydroxymethyl, methyl, 2-methylpent-2-en-5-yl, 3-methylbut-2-enoyloxy, hydroxy, and methyl groups, respectively (the 5S,8R,9R stereoisomer). It has been found to inhibit root growth in rice seedlings (IC50 0.14 mM). It has a role as a plant metabolite and a plant growth retardant. It is a vibsane diterpenoid, an enone, a cyclic terpene ketone and a tertiary alcohol. It derives from a 3-methylbut-2-enoic acid.
101596917	3.771953 2.9539123 -1.962334 -1.4932753 -3.4179158 0.31168395 -3.3282204 -0.7945742 0.43097013 3.8613935 5.212171 -4.438694 -0.5309396 8.997803 1.4306929 0.04047507 8.136264 -1.2555665 -4.4785876 2.4032931 -1.8684005 -5.689877 -4.48223 0.46037504 -4.657685 1.602522 0.13498062 9.186602 0.22112152 -4.255773 1.708519 1.710592 -1.3570454 3.7005465 6.3496003 0.13405743 0.0026143491 1.9591242 -3.4579518 -0.763606 -3.7260258 2.1584294 8.984716 -3.5517263 -0.84896725 -1.4447125 1.2103461 -1.4550318 -0.5731505 2.4505973 3.5566528 -3.73438 1.4300256 -0.5307103 0.5748106 5.2063937 -0.07545249 3.5258238 -1.3515012 0.7211367 3.5371861 -3.482417 -2.7437887 6.586813 -1.682493 -1.1136224 1.2779089 3.8043923 0.9145036 -2.8566399 -2.8324566 0.6863987 -3.8105607 -2.3205795 2.9301548 -2.6217885 0.36458766 6.8656635 3.446885 3.519105 -1.7811499 -1.3128085 0.033138722 5.1719837 1.4010618 -3.251952 1.6990893 -3.811966 7.7453427 -3.4132638 1.875475 -1.3300686 -1.8330195 1.07312 -1.0185921 4.986154 -0.3864866 2.2232947 -3.208045 -1.2649989 1.1920586 -8.864683 -3.9285457 0.931233 3.3581536 3.0769253 -3.587966 -5.84312 -2.9152837 4.4896564 -4.351815 3.2007804 1.2864116 -1.887579 4.232309 -3.972303 0.7020358 -1.8633659 2.3473692 5.4294295 0.8917168 2.640507 -1.4746146 -1.7178453 4.8804216 -7.1241884 5.7762165 0.2691484 -0.7416195 5.503566 1.6471318 0.9698227 -6.6941805 1.375686 5.3008413 2.9529808 2.4032688 2.3762598 5.788011 5.5144725 -3.526161 0.17830111 -0.5915505 2.571776 -0.13875705 -4.0003004 -4.758462 3.4203022 -1.8961861 -0.65925694 -3.8892734 -1.4758344 -5.076897 1.7007234 2.9036858 -2.4991086 2.354656 2.7753162 3.196392 -3.7842247 -1.8733428 1.6772574 -4.032803 -2.3861668 -7.4871163 0.35674164 4.5951796 2.1925058 -3.0198464 -2.2083793 0.02604857 2.9384792 0.2776997 1.2769836 -2.5545692 -2.7019584 -2.2507994 4.178358 -1.0449727 2.0325954 -1.4664999 2.8051808 -4.6076717 -0.42882636 1.9729712 -0.8315176 -3.4332237 2.0867996 0.5664164 0.87973017 4.0895987 3.123696 3.0059035 -4.4135485 2.550499 -0.7482545 3.6261477 -2.074969 1.082151 2.2832737 2.4952374 1.2658819 2.633768 4.867045 1.8415389 3.304341 3.1948311 -0.7951142 1.5320086 3.3830326 0.48696345 -0.2681847 -2.7723908 -3.558635 1.905222 0.31672314 1.2537253 -1.691165 -0.20042458 2.4201038 3.6378508 -4.048911 -3.3384695 -0.91088367 -0.1618833 -4.4572625 0.069458246 0.05112191 0.5500718 2.7626224 -0.64788795 0.96813446 2.8509612 -2.8582947 1.2095578 1.760646 1.3093481 -0.26234716 -0.5655174 -5.8847346 -3.1623025 -0.083022796 -3.9633949 1.668551 -4.6174517 -1.4130266 0.26023027 4.088735 -1.9147807 -3.1368124 0.54118854 1.1560998 -0.5480275 0.35400862 -0.3935933 4.5910826 2.8293164 -1.4605858 1.5607703 -0.7583617 -5.0252776 1.6340456 -3.7640324 0.46069682 -4.280093 -2.2908902 0.3846809 -0.6561864 2.0834312 -0.37700388 0.15857089 -1.1627502 -2.0111814 5.649525 2.9743726 -2.76844 -1.4673802 1.5220716 -1.4287115 -4.136252 -7.3504343 -2.589593 -0.62318873 1.1395947 -0.40715715 -3.5310774 -6.429019 -0.20125028 5.6374855 2.6849062 1.2293584 -0.30277455 6.740773 2.0077946 -2.8707387 -7.202749 1.3303199 -0.95227945 -1.0339749 3.5905612	Beta-maaliene is a sesquiterpene that is 1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene carrying foru methyl substituents at positions 1, 1, 3a and 7. It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene, a carbotricyclic compound and a polycyclic olefin.
196065	6.051276 6.482235 -1.6465542 -5.1593966 -4.672713 -8.690548 -4.498357 1.1088601 2.1748302 8.936987 5.603473 -9.695382 -2.9415097 11.234688 0.58275765 1.1972201 9.629867 -3.199824 -13.0604 6.3834643 -9.308762 -10.644527 -9.247542 -4.0446744 -9.917642 4.086709 2.7334626 17.20562 -1.4202328 -7.16426 1.8907988 0.57590693 -2.2431037 8.498344 14.341222 0.9096274 -3.7610338 6.0890665 -7.5377016 0.4670413 -6.232745 -0.8310132 9.071899 -1.9882703 -5.1657305 -3.1278713 2.8094938 1.2818615 -1.4065325 9.174007 6.022496 -4.455987 7.126465 -1.1684386 4.389628 4.347882 0.84210473 6.528447 -1.6884028 -1.8156011 5.275232 -9.21893 -0.90019196 13.356623 -4.0758476 -2.7451642 4.244976 6.638177 1.8785541 -6.001691 -5.438363 4.486891 -8.241461 0.7661637 3.749639 -5.7556324 -5.635572 10.822828 4.8037305 5.215983 -5.2887387 -1.7713642 -1.6296217 9.604399 2.8114412 -8.089224 7.530299 -3.1302757 16.295292 -6.159283 4.643851 -1.459034 -2.638215 0.7538283 -3.6052635 6.372225 -0.3449508 2.7374778 -3.8887882 -1.9615467 2.5407007 -6.641307 -10.623682 -0.30281442 6.586754 5.376647 -9.016853 -4.6148505 -5.719243 9.953865 -10.889066 1.4382191 4.7639403 -1.1929677 8.36664 -7.5797405 -1.5619972 1.670739 8.109145 10.013132 6.415789 4.3217583 -7.4453692 -2.1732857 7.1639266 -14.265228 12.828445 7.7813706 -7.0629725 8.746982 6.554814 1.7280676 -11.277852 4.1690392 11.51828 1.3468293 6.5081787 4.8718314 11.893298 8.073253 -8.794872 1.24725 1.6081793 5.8427744 4.4334497 -6.2682514 -8.43669 8.343021 -7.3266387 0.8028467 -1.3574954 -2.3300896 -10.383756 3.1047895 3.8657346 -3.143767 9.312428 6.7049055 9.631546 -3.777576 -10.321715 1.4302855 -8.585268 -6.1998787 -10.973888 -2.386984 12.4511795 4.6291213 -8.093796 -2.3796165 -0.16318083 7.1602097 1.2332535 2.3653562 -4.5685368 -4.2871485 4.4002304 12.625357 -5.4736166 -0.8910588 -2.4090545 5.7600865 -8.0082 1.2546177 6.0928116 1.1583076 0.08888535 -1.0424615 4.930023 5.9202275 7.687619 10.031056 3.7436888 -6.7840824 2.3920178 3.939025 6.2518687 2.6018658 3.5152729 5.141751 3.9751668 1.3176829 7.7794657 9.511626 6.105242 3.475837 3.2137244 -1.7659159 2.8719742 6.3513303 1.3812001 -2.212788 -7.25278 -6.606589 -0.9826348 4.271174 1.0406067 -2.7261443 0.97260857 -2.1105206 2.5482862 -7.114931 -4.3384104 3.4391892 -4.12391 -8.432064 -6.8776636 1.926785 -1.0830762 6.593711 3.0713341 -0.40562436 2.7104611 0.17889547 2.321532 2.7438924 7.528751 1.1039492 -2.0389354 -8.600932 -7.3302555 -2.1372569 -3.8043666 1.7765542 -2.1619596 0.91612065 -1.7596496 3.2500944 -2.6056747 -5.5490613 5.0106463 1.6824795 -3.3960502 3.8324687 1.1686139 6.356457 6.2498965 -6.2364492 -1.5849856 4.71157 -6.3728623 0.15635651 -3.6006422 1.7897685 -2.739951 -2.9982433 3.2681172 -2.8410227 7.0070324 -1.7549907 -1.3598387 -3.0914433 -3.5213144 5.0791326 11.581683 2.3239076 -0.23850721 -3.1986506 -1.0819986 -6.745891 -9.194273 -3.800858 0.75423235 1.1709633 3.9983916 -9.3091 -12.514678 -2.7394013 11.990427 4.8759294 3.3804634 -2.5019546 16.204891 -1.3864406 -4.8595223 -15.828073 2.287892 -3.01037 3.2149386 5.7769976	7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
91845333	-4.6304107 15.387414 9.092575 -0.453372 1.8820391 -41.24368 4.388609 -1.0903006 25.332285 8.367678 -1.8149524 -10.914127 -19.81152 14.671462 10.575855 -5.669625 10.758614 -17.194717 -49.421238 23.189682 -11.378208 -30.0608 -22.58307 -10.425681 -19.267496 5.1947823 4.7468085 11.93799 3.4573152 -11.780125 4.376661 -3.078319 6.7584596 17.892939 35.236374 -0.31888342 -10.240796 20.52196 4.9746566 -0.032501124 -23.569023 7.500227 -4.083843 2.8039932 -6.1211925 0.85498285 -1.7763177 14.195017 -2.1624792 42.806305 14.280294 -6.145042 20.128143 2.1492264 30.942768 0.71715826 -8.104842 19.180033 -7.5166564 -4.2806993 8.59059 -15.359409 1.4215713 11.275152 -11.922325 -0.9683498 8.120836 8.601684 -2.4699388 -16.379469 1.8051485 9.757202 -18.792587 9.5626335 1.1514766 -13.080238 -33.48325 23.652222 -2.9789007 4.42473 -17.37246 -15.036958 -10.492558 5.3288927 10.453164 -3.6270864 19.318848 5.6986904 15.521428 -7.5925026 -1.9535135 -1.4668322 -0.7975322 5.894177 -2.730426 -10.714186 17.718712 6.6314507 0.028135061 -7.3967185 19.036564 -1.1483979 -28.055634 -0.8758347 19.14113 8.993188 -1.0294842 4.075083 4.116658 8.853022 -14.390458 12.948045 9.368556 -4.9596105 29.951466 -19.497734 -9.457142 9.837915 21.451385 16.165714 19.82252 6.5513577 -24.598108 -7.580403 12.209307 -39.979733 31.750832 16.098724 -25.482533 16.390978 -0.5441902 8.298816 -23.546707 32.111004 43.974003 9.733452 11.685273 -6.7154875 30.276573 27.556734 -17.118063 0.50679076 8.505398 8.26781 45.39611 -14.37155 -16.4954 32.50082 -25.776379 5.1065855 19.480984 8.305715 -19.455956 7.4700766 -0.66531456 13.216077 37.273754 20.345398 39.666527 -8.878832 -36.708412 2.397994 -17.172731 -1.3464859 12.1963415 -5.241819 57.889606 14.862127 -20.738651 -0.21421117 16.237694 22.466751 16.910343 -5.864611 -6.268911 2.377865 25.83187 24.50364 -5.836851 -2.6838877 -22.30115 4.830155 -20.361048 0.014239982 2.716213 -7.8854713 7.6248474 -17.65123 6.3874507 -2.81933 13.589406 10.924623 4.588608 13.941855 1.5991793 16.025354 3.1440358 2.2421331 4.0888257 4.466149 2.2149408 -2.8670979 11.253032 26.784779 11.311757 -2.3709066 -5.7926426 1.0025363 -1.0308083 16.912819 4.704507 -4.977836 -16.401503 -8.244054 -11.128833 16.982725 -4.6161056 0.91861326 10.45816 -13.730169 -5.025714 -3.2444594 -0.661246 19.539364 -7.865876 -20.383718 -20.03235 5.3688264 10.268397 8.779816 0.94032055 4.996118 6.412734 4.0734553 -5.5086465 2.4143896 23.454565 -1.3262453 -27.95055 -12.528315 -7.6510844 -4.2451687 -1.7791963 -3.9862406 17.850779 5.4126573 2.7745793 -14.895092 -4.9235654 -4.093421 6.6040363 6.909932 -13.490339 11.535597 14.563102 18.081858 -0.375912 -30.573923 -14.30411 7.7008758 -15.312573 -12.92882 5.859239 -1.7374631 4.202791 -9.038926 15.158816 10.274206 19.25451 -3.530717 1.8952124 2.1757479 1.9472376 1.3361424 31.523464 30.121046 -2.4342196 -14.212939 14.9364 13.097031 2.3799052 -6.9991837 3.7283728 -0.2819717 20.28713 -18.250792 -12.214689 -9.08864 24.747938 7.483112 8.773081 -11.596079 35.775192 -2.4635122 9.64296 -29.29973 -4.6334667 -7.946755 16.835958 8.086729	Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-alpha-D-GlcpNAc is a mannooligosaccharide derivative that is alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy group at position 3 of the mannopyranosyl residue attached to the acetamidoglucose moiety has been glycosylated by an alpha-D-mannopyranosyl group. It is an amino pentasaccharide, a member of acetamides and a mannooligosaccharide derivative.
71768115	6.1206336 12.231606 4.819387 -13.108776 0.20999599 -8.301027 -9.584171 6.039316 -14.291197 10.80021 18.26006 -12.287829 6.052647 -1.4647093 0.03746108 -6.600874 4.32715 12.70269 -19.69848 0.82491744 -4.8029213 -2.877633 1.6102836 -21.139458 -7.365584 11.5903845 1.6751541 20.50352 -10.322493 -10.557489 1.9230025 -10.319479 -5.97112 8.587515 20.870966 12.149069 -5.106354 22.471237 -2.8501236 10.223745 0.5907716 -18.308413 -3.0348377 -5.32767 -17.00098 2.959828 -2.4751086 5.843738 -3.9662075 11.01135 14.940061 8.988916 13.45258 9.897205 6.271489 -13.668027 -0.30584082 -0.15616065 0.62708056 -7.754123 -1.959384 -19.724487 0.013118118 24.999615 9.300234 2.426883 1.6735384 -3.4648209 9.499319 -11.090027 3.3387642 -3.7693052 -8.33245 7.450557 -4.124628 5.3785734 -4.793061 16.337646 6.30658 3.7242923 -10.796997 0.45213917 3.7384431 16.941277 3.651657 -0.60824597 2.7186391 3.6631794 24.443808 -15.008256 4.9687376 8.1217785 14.128302 -5.0425744 -1.7385734 -2.4050348 1.2438691 0.5743113 8.812442 10.968242 9.621866 5.9218082 -9.989529 -2.4229195 -16.855852 10.594789 1.9548638 1.9603262 8.166463 16.200987 -9.456268 6.1537557 -19.816973 -6.9051886 0.1541038 1.9542466 -10.923817 11.494244 12.652704 18.246315 25.5293 4.0005727 -1.9393941 0.46015543 13.2451725 -34.553764 16.416225 24.50722 -3.8207796 17.776363 21.030815 -14.726074 -8.008834 7.9408245 15.848191 -6.2766547 6.919467 3.4621716 24.310072 4.9803095 -10.583659 2.1512847 3.451052 8.153208 19.025587 -30.222517 -8.379001 20.897278 -17.119225 0.4959836 1.7237352 -1.0631087 -16.1559 5.0265594 -7.4590573 5.851072 5.7455087 19.098463 29.396957 -4.926341 -21.01076 7.350001 -7.268224 -12.308985 16.973003 2.4761212 8.167066 18.689125 -8.773258 14.325226 6.6029844 15.488132 -2.1416726 4.23476 -3.40134 1.5908628 25.108595 7.5251226 -19.286518 -17.246748 0.6410229 4.403736 -8.516128 1.0160552 14.082981 7.2517276 -4.100635 -0.6688526 9.342133 14.410773 3.0351071 23.784895 -2.0307271 -2.0441866 3.161253 6.4549456 7.506049 11.094357 10.783506 5.3074117 -6.6757607 1.4529351 5.6342435 3.1673546 6.3665824 -11.854665 0.6662787 -4.805808 1.9297613 -1.1017141 -9.822292 1.4544116 12.01278 -19.073858 2.9706407 -4.5708866 -4.1656837 -8.517937 15.782373 -7.662759 -7.0174074 16.14049 -11.369372 9.116134 -33.99045 7.9588733 -13.294408 -1.599212 -10.21109 11.650732 6.6876664 3.9292247 -5.456717 -10.566172 3.7997777 0.8997325 22.152195 -2.6544619 -13.4744625 -5.799678 -3.3772733 -3.9756937 5.9917564 -5.0961804 3.4950008 9.005963 -0.021164 -2.0770316 -7.763652 21.044111 13.939508 -0.08032937 -1.310524 2.5657992 6.9868083 -9.60517 15.480659 -11.404689 -14.933885 -8.954383 6.3151965 -9.984567 -4.1077557 -8.202053 9.912763 1.6766459 6.475355 -9.554073 15.205759 -5.757608 -10.328816 -6.2212505 0.7614647 4.095767 0.4335122 25.97712 -4.878253 -3.9562888 15.663575 -8.477578 -11.296498 5.3369613 -7.689963 -0.84374267 16.54095 12.617862 3.5329068 -8.254432 13.250306 13.890882 11.75923 4.7229457 11.63221 -1.8184104 10.052919 -7.8239846 7.5402904 0.9183948 3.6762166 6.7725186	1-oleoyl-2-O-arachidonyl-sn-glycerol is a monoglyceride that is 1-oleoyl-sn-glycerol in which the hydroxyl hydrogen at position 2 is replaced by an arachidonyl group. It is an ether lipid and a monoacylglycerol. It derives from an oleic acid.
118753251	2.4837756 8.303273 0.08542763 -1.8500788 -2.1261 -15.3772335 -3.8312056 -0.054786056 6.8152966 5.452507 4.0229077 -7.071798 -5.619234 12.202395 4.421326 1.3626157 9.034872 -4.4875774 -18.185991 10.51679 -7.7564883 -11.781321 -8.682954 -6.237106 -8.193756 4.0240974 0.95025784 12.673784 0.6136419 -4.658173 1.8875782 1.4993979 4.112863 8.8769 13.479362 0.30072927 -2.0907261 7.3058805 -0.78252774 -0.3891903 -11.239402 4.209509 4.985304 -1.8757684 0.025752261 -2.8757343 3.6516938 -0.44894972 -2.2290926 13.106887 6.806166 -4.4643197 7.1746945 -0.20927346 8.181487 5.423934 -4.227274 7.1129923 -3.555952 0.17255871 3.4667552 -5.5087776 -3.3271916 8.279458 -5.209944 -1.7598232 2.3720505 5.401255 0.30561164 -5.7270904 -1.6101376 5.5557847 -6.3556094 1.672744 2.8913388 -8.247531 -12.265073 12.799579 5.028417 6.2944937 -4.511963 -7.371092 -2.7010527 5.096129 3.7727952 -6.6928086 5.2607393 -2.0014863 11.694095 -5.512009 2.083261 -4.7924843 -4.054384 3.4474635 -1.5394771 -0.1257471 3.3747928 1.7921779 -3.8879638 -4.129824 4.533954 -8.175467 -12.817711 -0.09386581 11.363404 5.2347665 -5.98675 -6.3267407 -2.723946 6.7186623 -8.274753 1.9473385 6.0922546 -1.9899513 13.271764 -10.646056 -0.56027263 3.58984 8.892598 8.678129 6.1904655 2.6058109 -8.886153 -5.4232473 9.795737 -16.612831 13.808307 7.719076 -10.76148 7.721847 1.1892651 3.5665731 -13.147108 7.667655 17.982616 6.7523384 5.762106 -1.081177 11.251658 12.087344 -7.823958 0.2887311 2.9356587 4.7718544 12.890786 -6.9675703 -8.166665 9.262261 -9.2779045 3.3677454 5.9407387 -0.6197848 -10.312183 1.6175814 1.4853286 2.6820343 14.499369 4.649804 11.242175 -7.6957674 -13.85028 1.3442272 -8.111001 -2.459171 -2.5703945 -3.8295727 21.62288 6.4354615 -8.52021 -3.6160016 2.413464 6.0847735 6.6989927 -0.9277429 -1.8924415 -1.598359 5.9959784 9.671623 -4.5215917 3.9332788 -3.9940038 3.235285 -12.870939 -0.828639 5.1219754 -2.94375 -0.83811677 -5.1630692 0.6192713 0.5107159 9.863922 4.336879 4.7868423 -0.17800966 -0.8694042 4.1257 5.936332 0.52253556 1.5543553 2.2991025 4.5308495 -2.2319355 6.469638 9.71953 5.5586686 3.366947 -0.18808842 0.43822792 2.1729348 7.907717 0.66360325 0.8465562 -6.378239 -3.9379306 2.0575624 6.670678 -1.3513682 -1.9665723 1.1807349 -3.8453937 3.2153714 -8.920304 -5.37555 3.6545641 -2.3850443 -9.476349 -3.8508015 0.7624675 3.040292 1.6234733 2.1266363 3.897905 4.8785 0.8292467 -2.6451626 2.7572095 6.2564564 1.2021675 -6.3691974 -6.5138545 -5.891436 -5.6379876 -5.6730742 2.6910899 0.31056917 -1.4339962 2.3922539 0.31641674 -3.2747285 -4.743842 3.6662805 4.8428607 -3.5823827 5.0624037 2.3761916 8.892217 4.865034 -11.528533 -1.8161154 1.5734344 -8.52729 -1.9928391 -2.608399 1.5192864 -7.126863 -5.0262256 3.430869 -0.3229913 7.0453854 1.0375354 0.01999095 -1.0401735 -1.3830535 7.8248997 14.977984 4.028335 -0.039217204 -2.917896 0.53022754 -1.219014 -6.9493475 -8.722952 0.25636268 2.3718734 4.97177 -10.718307 -7.7610254 -4.4015417 12.611992 4.3854957 1.691438 -5.4989386 17.651342 -0.9599028 0.052469194 -13.995983 1.1947924 -5.725757 5.88743 6.222894	16-epiestriol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 16beta-hydroxyestradiol. It is a conjugate acid of a 16-epiestriol 3-O-(beta-D-glucuronide)(1-).
1057	-1.2769324 1.246628 -0.9786368 -1.5583014 0.88923126 -3.559238 -1.4883631 1.0073662 -0.85630727 0.73394334 3.2804217 -2.5528896 1.1703047 3.8311071 3.5015018 0.6411348 2.373976 0.47204214 -5.2627463 1.9457055 -1.3798378 -2.7752392 1.0895554 -2.5251956 1.6221328 -1.0636991 0.20180428 3.7541678 -0.9622047 -0.67479455 -0.62081826 -0.729031 1.6488574 1.4770977 0.17769046 1.6255273 0.7416018 0.6226148 0.3222682 -0.80281293 -1.0889492 0.45296293 0.35343874 -2.7532115 0.041412205 -0.7932753 3.7218885 -1.5550133 0.8424873 3.6947472 2.6135445 0.7922558 1.230665 1.2865561 -1.7927673 1.302303 -3.6834729 -1.5698544 -1.5902468 -0.6653786 -1.2439251 -1.352305 -0.15825765 0.5048858 -0.4580865 -0.61856997 0.196939 0.6583898 -1.550487 2.7626235 1.5774772 -0.5208664 -0.06480932 0.88468534 -1.1054106 -2.6583323 -2.4873981 3.6848574 3.041986 2.7526202 0.84547114 -2.072288 -0.515492 -0.60803187 -0.3785907 -1.1228647 0.07289913 -1.6989256 4.091684 -0.9169653 -0.13379365 -3.3179288 -0.14798495 0.6508773 1.1569513 1.3142985 0.1534719 0.44661823 -3.3588696 -0.27680537 0.52599293 -3.0831456 -3.7785842 -1.2859455 2.7270339 0.6016354 -1.1026659 -1.2779582 1.0205722 -2.1618176 -2.0471804 -1.563695 -1.0437274 -0.21279237 3.2097392 -2.1717124 0.92857105 -1.1506432 0.24748129 2.9032845 1.0610445 0.53870255 -3.0511854 -1.1830308 3.5975373 -2.3675122 1.1679233 2.1105764 -1.7834988 0.65813667 0.8021347 0.6105744 -3.6387153 -0.77260804 3.7069323 2.8085148 -1.3455969 -2.4045367 1.8278162 2.4780345 -1.4696887 -0.6499383 -0.48551145 2.316351 4.699494 -3.1596541 -0.8068793 0.15541935 -3.0057623 0.6379859 4.3349257 -1.9079247 -6.7467184 1.7702376 -1.7972659 1.7448446 2.7088642 0.48625404 -0.8593309 -3.2561798 -1.0370773 0.27082756 -0.40545487 -1.3817508 3.0888793 -1.4674028 6.258244 2.0159702 -0.94588107 -2.9326632 -0.56047934 0.54395777 3.0106966 -0.7795534 0.984184 -0.61031187 1.8018073 -0.016709097 -2.7339833 1.4722115 2.5928602 -1.6083412 -4.576832 -1.1902105 1.9503248 -1.2246991 -2.575863 0.9160391 -1.0152726 1.2548822 2.5235481 -0.050706316 0.5119812 -0.3499915 -3.83967 0.38846117 2.481367 -1.3028313 -0.6399934 -0.83715135 0.8594839 -4.6206756 1.8153609 1.7440147 -0.3687222 -1.156536 0.04027073 -0.6637876 2.8296292 1.1060354 -0.57703257 2.8862119 -0.47500986 -0.52545565 1.4656818 -0.30008894 -1.3256749 1.6167037 0.10498618 -2.3287876 1.1767298 -3.2347317 -1.6857376 -0.104708344 -3.0767984 -0.7339631 2.5262392 -0.42624545 0.29981613 -2.038817 2.250964 3.193283 0.6543706 0.029779017 -2.193238 0.110756725 -1.8347038 0.21042618 -0.13621736 -2.1552873 0.03763584 -2.046054 -1.8153093 -0.10711789 1.3533454 -0.78118145 0.30871806 -0.63687456 -0.42412955 1.8016572 0.3557184 3.1554832 0.5692806 0.604287 -1.401136 -0.60842514 0.513646 -3.5371094 0.20055026 -1.2333496 -0.32497224 -2.3418608 -2.5541687 1.1630809 -2.7273192 -0.34704494 0.07679653 1.1221007 0.73705804 2.3795505 2.0168724 -0.79836565 -0.122740716 4.7100143 3.1231177 -1.1283867 2.3342414 2.512806 1.2343907 -0.32747072 -3.7360847 -3.038277 -2.3160646 2.156271 2.7685065 -2.7984679 1.9109783 -0.39144737 2.900584 0.86260015 0.55728036 0.49148005 2.68199 -0.16391258 0.52096885 -2.066578 1.850041 -1.4839989 1.7997708 0.9240613	Pyrogallol is a benzenetriol carrying hydroxy groups at positions 1, 2 and 3. It has a role as a plant metabolite.
7058182	0.5593411 10.007001 -2.0179746 -9.0855465 4.4420314 -13.6627 -9.444421 6.863816 -8.424383 5.561394 9.493351 -9.889868 1.9001343 -1.533743 1.9342535 -6.6056056 -1.3031405 -0.2983376 -10.412285 4.889303 -8.237861 -4.143043 -2.8800128 -8.828955 -1.2727647 0.7127447 0.8664125 6.443839 -4.4119763 -9.044684 -2.448194 -3.6843057 1.416023 4.7502007 1.1645645 5.473839 -0.27657288 5.7291684 1.6553764 6.329131 -6.303294 0.08491959 -0.17168626 -1.8939248 -7.9000387 -1.763763 5.693357 -2.2913308 -6.836274 4.987808 10.568268 0.8322059 3.7259238 4.963988 1.9953024 -3.7104008 0.7751833 -4.0773616 -8.1125555 -0.56175786 3.3390431 -1.2254909 3.836139 0.6084822 -3.0140603 7.9368014 3.323389 2.4427204 -2.2453158 2.5887072 1.7581594 2.942902 -6.7444544 2.8877633 -5.6262536 -1.9939061 -4.0642996 1.6002595 6.225109 8.918714 -3.7910368 -7.858698 -4.579065 4.5564423 1.3351231 -5.4610085 1.6343408 1.0296265 7.2943234 2.4631195 -1.5190141 -3.632226 -2.4129884 4.413303 -0.8919246 0.67974615 1.7116709 -4.4489965 -7.89642 1.8546009 -0.518406 1.170531 -6.5364733 -4.161967 1.3608251 -2.1507413 1.0134623 -6.442757 2.620339 4.6829815 -8.359018 -4.736503 -5.9449935 1.315505 6.7741003 -4.935667 4.39982 2.7530327 1.1958361 8.368614 4.902957 -3.6962605 -5.9915276 -3.2985332 8.68751 -8.454769 9.316465 11.138838 1.1513346 1.7879654 9.671577 -1.763464 -7.1876616 7.4198236 3.8010807 0.6414737 -3.4838684 -7.677832 7.7329493 2.1300805 1.0789684 -3.54416 2.428823 5.55721 13.1102085 -9.031128 -1.0839738 7.934581 -9.379232 0.8142172 9.997971 -4.4853783 -8.462139 0.36540318 -0.30066246 -0.5783012 6.642617 1.5486898 4.2522225 -5.97703 -6.714986 -1.7423106 -5.4346414 -5.0240455 7.100717 -5.9999795 14.001657 6.2142673 -7.8245616 -5.759976 -1.4158291 1.2880049 5.981132 -1.2831992 5.6803284 -6.348959 11.363337 5.004261 -11.717245 -8.474718 9.7845955 -0.7811696 -6.831628 -0.26277876 4.8127584 3.8270736 -8.321911 2.4226112 2.0470982 3.9016266 12.243804 3.5384674 -1.8869245 -3.9111974 -11.290545 -1.0660309 5.788287 2.2706482 0.9977807 -1.5638036 -5.574871 -12.878666 2.938874 6.611025 -0.1629182 -1.8311611 5.366824 2.2536008 8.573546 7.8195114 -2.7283254 8.403843 1.4390049 0.11894157 5.102372 1.471866 -6.288032 1.6295966 1.7947688 -2.2912297 3.4420776 -6.0219765 -9.174367 -1.7497244 -9.449468 2.3685656 6.707735 -5.2971163 -3.42922 0.101332225 -2.0445046 8.47837 -3.5831618 -2.2972646 0.9786081 3.662721 -0.06281327 0.016219292 3.3262203 0.25066045 4.4319053 -1.7888371 -4.147983 -0.04665801 -0.6689105 -5.003268 5.159069 -0.088262744 -6.3152604 6.586041 5.1878605 7.2272625 4.9033856 2.213797 -6.3580856 1.8832011 7.601517 -6.8534255 1.9544475 -8.003813 1.4642181 -5.624673 -3.217556 2.1575773 -1.8603996 -1.102273 -1.5061085 6.8417797 5.2893777 2.98875 -1.1101066 0.51842284 6.163343 8.497095 11.426762 -5.593716 4.8784857 5.21506 1.6195748 0.94322544 -7.972288 -8.340635 -4.2976713 5.2036834 7.6652637 -2.4776232 4.7094436 -1.6353658 3.4425926 -3.5354517 9.858721 1.0367066 6.2099195 -4.5511656 3.1301699 -6.502198 2.5319796 0.9937765 4.3347874 6.375829	N-benzoyl-D-argininium-4-nitroanilide(1+) is conjugate acid of N-benzoyl-D-arginine-4-nitroanilide arsing from protonation of the side-chain guanidine function of the arginine residue. It is a conjugate acid of a N-benzoyl-D-arginine-4-nitroanilide.
9013425	0.84934354 6.184516 -4.8140717 -4.5687923 -0.21903521 -1.3333169 -7.13898 3.6812274 -1.9678944 4.2476945 6.211856 -6.8836126 2.262144 9.27425 3.1552553 -3.9727843 2.7512262 -1.2149718 -9.613792 3.1141686 -1.9415239 -1.7023587 -0.097905986 -4.1526976 -1.5209924 -0.878268 -0.073406786 6.4854307 -2.3434615 -5.910113 0.07620156 1.5094665 1.8631972 5.77348 1.2384672 5.416912 1.9245462 2.8051708 0.8606456 -1.3759964 0.1136245 4.0204296 0.27754053 -4.4339476 -2.8959708 -1.9664832 6.421141 -3.5789917 0.66577005 4.2317753 5.3551044 -1.3024417 2.5749164 4.10288 0.95588136 -1.1995332 -1.9349113 -4.5208635 -4.122202 -0.21328238 1.450194 -1.230926 1.0720961 1.6988076 -3.2030969 0.63031256 -0.91686565 2.8577008 -2.0095072 2.17375 1.546803 1.5518613 -6.449352 -1.6599925 -2.892069 0.8028306 -4.857637 3.379558 6.7813835 6.0346727 0.59286004 -2.8850708 2.398934 2.7334828 -2.7818332 -0.3821905 0.62547386 -1.543453 5.1597486 -3.4616487 -4.191257 -3.8091695 0.28118986 1.8093232 1.3183188 2.115455 1.8242471 0.7413785 -2.903297 1.7818023 -2.4114268 -5.3277035 -4.2023273 -0.6028776 2.5893419 -0.044003546 0.38034475 -3.8499374 1.3266107 2.5118883 -4.009104 -1.2241447 -5.6675014 -4.6833696 4.902882 -3.6089654 4.666964 2.9194264 -0.30068523 6.053063 3.030982 -1.811893 -3.0061371 -2.4518166 6.8674498 -5.1025176 8.160299 2.8172407 0.04896954 3.9846923 5.0202017 0.5305509 -8.056801 2.0336335 4.464908 0.5659623 -1.7365738 -2.6049707 4.397872 7.014767 -3.3109047 -2.9418983 -4.429182 3.31838 7.2650604 -7.376499 -3.088158 3.3591056 -7.9738936 1.3419981 5.015944 -3.4967687 -10.989481 2.3583202 -0.3004425 -2.011543 2.4735558 1.925155 1.0093338 -7.600075 -0.87234837 -1.770731 -6.5480347 -2.0590467 4.308021 -2.7802706 6.519001 5.298107 -1.7711182 -1.8856354 -0.08348225 -1.9754486 5.570553 -0.47741657 2.0375388 -3.4824128 5.184996 2.9891608 -2.499902 -0.75446314 5.633167 0.3413505 -1.5942011 -0.7804886 3.0422804 0.76643133 -6.1709337 3.406106 -1.2144355 -0.19089772 6.7569284 -0.76519394 -2.2711854 -3.0322132 -3.4192033 -3.0881987 -1.7305056 -2.8098009 0.5952641 -1.5172149 1.1677856 -6.5811963 0.442513 3.2516086 -1.3363698 2.2179747 -0.0031396225 -2.8677099 7.739168 2.4698257 -1.9938539 7.8896956 3.625127 4.7896695 3.7553012 3.4099958 -0.77966696 4.8230686 -1.4772855 -2.0405836 1.0159624 -8.817135 -6.3546786 -2.284949 -7.4672956 1.3217235 7.285125 -4.7441206 1.890318 -3.1956282 0.22191685 8.784643 0.56666803 -5.2519803 -1.3683705 2.150261 -1.8567051 0.10301381 2.550845 -0.5688221 2.012937 -4.214522 -1.6053813 -0.52644664 -2.0863466 -1.6534896 4.5741506 0.5030626 -2.7657142 2.6370106 0.22798337 4.85425 5.6941338 -0.70576483 -4.019643 0.35370073 2.51158 -2.0842574 1.341744 -6.237699 -0.36922818 -1.5949454 -6.5939574 3.5342166 -5.8519263 1.2762092 -2.4753845 1.8245796 -0.4561323 4.2252517 0.23187375 -0.52771354 2.6625898 5.8474073 6.8804555 -8.011589 4.1977363 4.6346226 2.0056896 -0.024289802 -5.599845 -4.927541 -2.1370955 5.3047347 3.1524925 -2.2894814 3.5925746 -0.0070427656 2.6757362 -1.5132973 1.2790568 0.470663 4.344864 -4.3245487 0.057307903 -5.3694286 0.77158797 4.449425 -1.6868905 2.1349254	Ferimzone is a member of the class of pyrimidines that is 2-hydrazino-4,6-dimethylpyrimidine in which the two amino hydrogens are replaced by a 1-(2-methylphenyl)ethylidene group. It is used for the control of fungal diseases in rice. It has a role as an antifungal agrochemical. It is a member of toluenes, a hydrazone and a pyrimidine fungicide.
46873827	1.5234032 13.029311 -3.4249816 -21.495953 -8.688375 -18.182764 -5.5805483 13.408918 -2.4494731 22.21256 17.768925 -15.070342 12.176799 10.637055 11.468916 -18.57401 14.645521 -1.1722126 -41.916786 -7.669426 -2.5498567 -21.463068 -17.58748 -25.568457 -15.212087 -1.8074933 8.689341 43.905647 -12.871497 -19.613327 -3.376401 -0.8943379 8.308684 10.653644 32.81853 12.611929 -2.0871575 18.13476 1.8657707 -0.78789014 8.2418995 -5.174035 -2.242725 -19.575365 -24.99456 9.36545 0.85846716 7.7492423 -3.7666538 20.524378 24.135866 -11.300989 26.240599 24.03164 22.894192 -9.723281 -9.638545 -2.7919135 -6.651479 -19.972075 15.506776 -19.771606 5.826967 31.738031 -14.132472 10.366669 9.643286 -8.008666 22.150871 -3.4261084 13.726908 13.953535 -37.07269 9.286604 -7.8330636 0.45577928 -26.509577 12.423984 10.503462 -10.681591 -20.762259 -3.8622413 -10.405767 11.887705 6.2382827 -1.2621703 10.195235 -3.8779376 22.34895 -8.599397 -4.421169 9.258181 25.271973 5.817445 -3.4405103 -2.4257941 21.84481 0.13376471 12.159733 -5.158427 15.260669 0.58021665 -25.87727 -12.001677 -9.654462 12.229534 -2.906905 -4.399965 16.827751 17.589706 -15.547992 7.9908385 -27.406136 -4.3010755 0.49181908 -13.982184 -13.979667 10.836433 19.561485 33.419 28.1141 5.732014 11.994461 9.701681 8.592961 -47.704967 32.271 28.323942 -10.149085 28.601213 16.296389 -1.9131935 -31.203781 24.285782 34.88909 -5.3831973 2.4900196 7.6329646 55.621445 30.186478 -20.424442 0.01554098 -2.7200449 21.209314 27.41639 -63.13661 -10.141157 20.355703 -43.107616 6.8046246 -8.03339 1.0963182 -45.5111 18.508062 9.838054 -1.5352817 25.530993 37.987877 51.105995 -18.978006 -45.297985 10.449677 -15.4602 -23.18001 11.152979 -5.1884995 19.260828 29.693222 -24.791676 6.418065 16.027151 32.59596 2.062434 8.3636675 -17.291769 -9.875855 40.044067 28.891819 -14.38462 -15.696813 -4.651392 1.6024956 -23.596846 -1.7355334 24.004515 7.1251674 -9.525911 -2.5841095 2.6843896 4.9020343 5.9407234 36.677715 13.626804 -8.590365 2.6113122 8.896039 19.887936 1.8782734 4.5348744 12.662703 -5.974441 -0.63160384 16.91738 20.957119 0.6934914 -5.612805 6.0501018 -9.34161 8.86821 7.646496 -14.403737 8.602184 -2.173171 -23.970398 8.188651 -2.2344744 5.196164 -1.4724543 26.471128 -7.0384727 -3.4854317 23.138325 -19.599903 16.874203 -34.372753 10.099491 -15.1159935 9.165067 0.22132474 9.761201 2.9795904 8.524479 -12.021492 -15.139862 7.2847595 4.2657027 16.65021 -15.728263 -18.773539 -23.947575 -4.4416213 10.545007 0.6026458 -12.606562 0.18402532 9.463656 -0.70638216 -4.1876106 -9.836627 21.03403 10.727965 -0.5468746 0.22285274 5.883638 7.485932 -2.811717 13.506983 -24.132378 -11.251913 -5.3400702 -7.5390267 -30.021662 -10.590848 -1.215715 4.793752 15.020313 14.561969 10.904962 16.762228 -9.43942 -12.30621 -4.7169323 13.846033 5.5020924 9.547254 27.066166 -4.2200522 -4.0459957 14.430727 3.8139253 -24.64136 22.411322 -16.703394 -5.49352 21.068861 -9.711671 -4.822574 -7.4444013 31.905813 19.71996 24.686073 3.75895 21.688465 4.5060115 1.1610157 -23.079422 2.424487 11.678661 12.085352 8.835407	N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol is a polyprenyl glycosyl diphosphate having N-acetyl-D-glucosamine as the glycosyl fragment. It has a role as an Escherichia coli metabolite. It is a polyprenyl glycosyl phosphate and a N-acyl-D-glucosamine 1-phosphate. It is a conjugate acid of a N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).
3077214	1.3406307 11.383604 -5.567043 4.377615 5.0821004 -0.6638547 -23.628176 -5.070927 -7.567185 15.176782 18.66528 -2.1794844 -14.549696 25.300272 -14.147634 6.5273395 28.398237 -10.393222 -19.308983 15.979652 -35.520214 2.5271327 2.7516246 -12.056905 -20.748861 -2.9326568 5.7891207 14.62502 12.532826 2.5929189 -10.194601 13.533829 9.4182415 20.593235 1.1268257 -0.9844703 33.942097 6.4401717 -10.762584 -7.788824 -13.893737 -9.170071 2.1532845 -4.371751 -19.00972 -7.7294683 12.930341 -15.793274 2.5744643 -7.986813 12.966946 17.686102 14.813644 -9.767145 -2.9847999 18.168974 7.282524 -10.668984 -10.964132 -12.198128 23.858025 -2.8532636 5.1214485 6.3253517 4.078731 2.077546 11.045376 1.7397105 17.198807 2.5370831 -11.68307 9.845418 -0.5629429 4.137935 -6.680235 -9.040429 8.128208 11.611877 23.983068 -12.304167 14.149249 -6.115914 -2.9169707 1.1847366 14.742511 -18.135914 9.4606285 6.735508 29.689339 1.3991067 -21.697153 -27.273996 7.8339105 -2.0250561 -12.6417 6.64846 11.784042 -6.043582 -4.4185886 16.42597 16.758055 -1.538961 7.8298774 -4.904774 -12.565618 17.8533 -1.6287982 19.187044 4.550204 18.101507 -17.866756 2.4876385 5.216616 -5.730208 -8.377417 -12.85446 -28.425205 0.78233224 6.222462 1.3058379 16.47243 -13.533035 -17.424261 -6.1455755 -5.2266245 -16.425903 25.073296 20.277573 0.70381457 21.067463 7.3168025 -14.255629 -31.391325 21.32426 18.307268 13.597063 7.7058506 -7.030112 3.3834248 0.20895983 0.056494668 11.015802 18.895012 27.930979 18.05252 -28.74635 -15.855199 23.833939 -14.958065 5.5712256 -5.3195624 -19.541538 4.3112397 18.336416 -7.8871665 -6.5762877 10.339541 21.119144 6.565782 -0.70732623 1.9557815 -4.4607797 -12.978836 -0.6219321 -19.447994 -9.069414 26.485483 -3.6366353 -9.288247 -7.374711 -6.798874 1.4698393 23.967293 -1.7527512 22.794428 -21.185156 24.263817 4.0226307 -4.6639776 12.113576 22.320244 10.675571 -1.3933613 -6.3384557 23.270802 6.326025 -15.914894 2.5864549 16.424124 11.752835 34.155563 11.220776 5.498029 -25.36274 2.2762065 0.2845654 7.7717934 -6.6537733 -9.104757 21.0523 7.6587725 11.830358 3.4661608 6.754964 0.2501975 8.581862 -11.264784 -13.280545 8.134894 10.069711 -5.9294443 4.1253667 -0.6317554 12.046851 19.433922 10.246631 -8.362492 4.0819445 -24.246723 0.4634134 16.226202 -13.332138 -12.397732 -22.45057 -11.410989 -13.317269 -5.6743 2.20028 8.280631 1.4462904 10.640753 29.206856 9.158771 -4.0001025 4.07623 14.69587 -7.397934 15.232477 2.2794626 -9.065783 5.3911614 -1.3771384 -9.584577 21.403303 -0.23007318 0.41593283 15.605263 10.8916235 -25.117636 -4.9121456 10.317551 23.077423 30.844707 0.96591735 -23.04399 8.835378 7.3161054 -20.11525 0.47882652 -8.263882 -9.640797 8.14865 -6.6820064 1.031837 -7.9535837 -16.46743 3.6384144 -5.758319 6.8036985 1.0522625 4.2428603 1.7152333 16.95172 0.4180248 41.140568 -8.6993475 -4.4630995 -4.8401604 -13.0870695 -9.209583 -25.512667 6.1014066 -29.341646 8.63634 10.094021 -4.4376926 -16.173668 -25.39295 -5.897489 12.143052 16.033827 7.4860578 20.452082 -7.967048 9.803007 -27.877226 -3.7586076 28.929193 7.0443687 9.652442	2-(perfluorooctyl)ethyl dimorpholinophosphinate is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.
50906291	-1.1027262 5.70136 -2.850029 -4.3586607 -1.7062479 -8.417761 -5.913691 2.7835815 -3.1479194 2.6093082 7.5343485 -6.5264773 3.0242825 6.1299877 3.4690971 -4.3560987 4.850786 -0.047415156 -10.9711895 5.699565 -3.2191253 -3.6867588 -0.19350106 -7.9825306 -2.4938622 -2.643606 2.7956138 8.315129 -3.1737938 -4.733922 -2.150043 -2.0443778 3.1913915 5.5387945 3.1453104 6.059991 1.5021179 3.8790038 3.4626846 2.2766533 0.73500884 4.687323 -1.9111228 -4.9677544 -1.5132821 -2.108354 5.0466194 -3.1265116 -0.47652507 3.5619164 7.3358235 -0.6721308 1.9955746 6.358047 0.27540538 -1.5028841 -2.75065 -4.8845735 -4.5767756 -1.7207085 -1.5154718 1.0888681 -0.22813442 3.5702896 -5.536463 3.6244922 0.5847524 3.049811 0.8957662 1.8118479 2.5831282 4.15325 -7.2529435 -1.0733986 -3.965021 -1.4658624 -8.441915 6.247741 6.579705 10.125566 -1.9623717 -5.702894 -0.574611 3.6955824 0.5017236 -1.836453 -2.9557583 -1.6422886 5.811324 -1.9930501 -3.5053794 -3.3229868 0.5186574 4.328694 -0.3274474 0.8529346 1.2098652 -2.2899418 -5.903163 -0.47077847 0.1822581 -4.8971925 -6.9257874 -4.2958417 3.3818047 0.061825335 1.5208182 -6.238163 0.5508423 2.8096626 -1.6398289 -4.6478143 -8.735818 -2.4234512 7.4447885 -4.349122 3.7037852 3.6946344 1.7568395 7.4636526 3.7210708 -3.2437289 -3.83737 -1.9202131 8.071585 -7.507401 9.727168 5.789597 -0.6391635 4.014348 6.939451 -0.43856066 -11.227123 5.9836316 9.08757 2.0816247 -2.767489 -4.9631696 6.672292 9.08674 -2.560857 -3.2492704 -2.4417124 6.0628347 9.277439 -8.876736 -2.2878609 3.1499708 -6.586261 1.3831959 5.4394636 -1.1846706 -13.738878 2.6097877 0.28972518 -1.5603988 4.722843 1.1662251 3.7507672 -10.202987 -5.6841183 0.5701482 -2.771953 -4.6614194 6.253249 -6.049366 10.265211 6.762579 -5.449246 -2.7706902 -2.245681 1.2031151 6.265069 0.4259444 2.6360383 -3.0120146 5.181444 2.8312144 -2.9772022 -1.7421529 7.984893 -3.246004 -5.0371284 -0.4635616 4.6831083 -2.6572688 -9.310982 3.8855367 -1.3172776 -0.33437195 9.354687 -0.5870244 1.7463944 -3.047444 -4.1352887 -0.5128587 7.3733125 -2.411852 -0.3502139 -1.5163788 -0.10691349 -6.8117886 2.1446745 4.540903 -1.8891073 1.4238224 2.8363698 -0.8705552 8.253877 2.720185 -1.2329022 6.9375134 3.3705683 0.55715686 8.375128 2.7281728 -2.906566 1.4225143 -0.8777782 0.11944534 2.1917892 -4.4584346 -7.5055146 -1.5152037 -8.544716 2.8247213 5.947619 -1.8369871 0.23432991 -2.5486617 1.6885295 7.9002185 -1.1285971 -3.825244 -1.8239899 0.94868886 -0.750036 -2.1187954 0.26018593 -1.1014378 3.066784 -3.5801132 -2.9574552 -1.5041676 -1.3104651 -3.0112758 3.0153039 1.3923283 -3.7646174 3.1731045 4.9419737 3.523416 3.039121 -0.04079086 -4.7506413 0.5783737 4.2559505 -4.6181335 3.0184057 -6.7427783 -0.51057947 -6.2397666 -7.489074 3.139939 -6.9539146 2.6399603 -0.91074014 3.2069893 1.915574 1.3665907 1.3610516 -1.9086518 3.919152 9.666732 6.76012 -4.2073026 3.0178826 4.707877 0.031421125 -0.9966838 -9.910557 -2.964734 -4.368682 5.632218 2.7122815 -2.44106 5.2348337 -0.21408042 4.230086 -2.4741392 4.2972918 -0.03594795 5.9253755 -4.0178385 0.9896518 -4.873959 1.1656115 1.1394974 1.6529675 4.6677113	Dichotomide III is a beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. S It has a role as a plant metabolite. It is a beta-carboline alkaloid, an organic heterotricyclic compound, a monocarboxylic acid amide, an aromatic ketone and a methyl ester.
5288364	2.0614965 10.998232 2.9138498 -2.6574981 4.5452805 -15.3321905 -5.43598 8.066483 7.2464447 5.8462334 6.800295 -10.272193 -3.6363924 7.6844416 4.079968 -3.281388 1.9037666 -1.4777819 -18.412045 6.1674805 -9.414261 -7.470161 -12.395461 -4.4284024 -8.015577 2.0673063 -2.373144 6.827428 -0.56619287 -8.461539 1.9636701 -0.075726986 2.0505407 4.484574 12.232444 0.4612022 0.20299241 8.686293 4.1807327 -2.3457441 -7.875398 0.4386125 -2.9353786 -2.6990862 -7.254467 0.38576856 3.4498436 1.6754645 -0.34516996 6.24107 10.221151 -3.0671537 6.526744 4.7969427 8.595002 -3.401369 -0.6959165 -2.6237767 -6.094298 -4.795751 1.2139078 -4.5098515 3.4287481 3.2234302 -5.0396247 0.5662919 1.8092656 1.5103469 2.0115528 1.2362438 0.28115168 1.8725963 -8.632836 1.8752323 -1.723504 0.94361484 -10.210735 7.2085085 2.421776 4.931813 -2.99555 -5.643904 0.11618158 4.814212 0.078666 0.07011789 8.987521 4.12379 5.999272 -5.8815274 -1.9661945 -2.3415375 2.3676395 -0.8705374 -4.6390877 -1.0626996 6.3964086 -0.8836364 0.5753625 -2.1199157 3.2480192 1.5987476 -8.746097 0.19486427 2.5132477 -1.675799 4.368964 -2.430282 2.8135576 8.587682 -6.8590746 -0.62532485 -2.803628 -2.1520402 11.799535 -1.4589443 -0.060842015 0.55179673 11.033933 5.539451 11.213615 -2.2619154 -15.49718 -0.9763267 7.6205616 -11.96336 17.50582 7.1130257 -1.8613201 8.737398 3.707828 2.395997 -9.243044 10.563847 16.33183 3.121441 4.974364 -1.7144626 12.94196 10.1035185 0.75674546 -3.0070488 3.5172534 7.208403 14.300593 -6.948227 -2.609465 14.716382 -12.500272 1.502834 9.972707 1.8066735 -14.698559 -1.5384834 -2.0064073 3.3898058 12.5302 9.432291 11.565527 -5.0075326 -6.6290364 -0.16204551 -11.707869 -4.6851196 3.5671742 -8.994852 19.460052 5.6977577 -6.478954 0.1092294 3.9770353 1.6897122 8.748418 -5.546338 2.448968 -2.1233187 7.3809853 1.560889 3.8665974 0.28843948 -1.4489696 0.43834934 -1.8390429 -4.5950665 7.475954 -2.6482997 -1.3122262 -2.59679 0.64124775 -3.0374181 11.4785 3.915872 -0.2229474 -0.13291979 -5.466775 2.0736954 -1.8042969 -3.3120337 -0.83259374 -0.72519207 -1.953002 -4.6052213 5.8592577 9.519649 3.2164948 2.518644 1.7641844 -4.1670413 6.452292 8.418054 1.0064497 2.240413 -0.96593124 5.39187 -2.078755 7.450758 1.1360371 4.5458217 4.3558693 -2.8352861 -0.7649229 -11.037234 -4.9101973 3.166275 -6.8651915 -7.0572357 -2.49018 -4.1981735 2.11569 -3.354329 -0.87366194 6.26846 -0.8717365 -1.1866801 -0.30086493 1.9057174 9.986379 -1.3973435 -2.1625721 -1.9771945 2.0463395 -4.6588287 -4.052792 -1.7311865 5.6307864 -1.2430983 0.64765966 -3.1340833 -2.1454248 -2.2935266 5.514413 4.5533915 2.8439183 -0.3157739 1.961204 7.26368 -1.0340824 -13.779055 -3.2216082 -2.711499 -2.7712488 -3.4139686 1.1169128 1.7783179 2.2004209 -2.5971963 0.8440721 3.0285742 2.0696235 0.5627036 0.13743928 5.0028706 6.2026615 -1.1434728 13.902913 2.336491 3.1882596 -6.7335176 -0.3989098 3.1180038 3.081664 -5.7151976 -2.7572653 -0.72616196 5.1900477 -7.716259 -0.69531 -6.3947883 3.285246 -4.0342236 6.507245 -0.49179363 8.128386 -4.6832604 2.595198 -7.817053 -2.6084855 1.3155704 0.8885263 3.0249817	Glycyl-AMP zwitterion is a zwitterion resulting from the transfer of a proton from the phosphate to the glycyl amino group of glycyl-AMP; major species at pH 7.3. It is a conjugate acid of a glycyl-AMP(1-). It is a tautomer of a glycyl-AMP.
25155335	1.2649105 4.1449733 -5.0939155 -5.347328 -4.598576 -7.60892 -5.4028125 3.1933768 0.12705202 5.371899 11.123125 -9.467258 3.261264 15.442883 8.530582 -2.1751344 11.328339 0.57605076 -16.405 0.64384305 -1.5239978 -10.812798 -3.7340093 -8.249248 -1.6185577 -1.643121 2.0567777 20.114555 -3.1579332 -3.8210382 0.6475195 -1.754451 5.6494374 5.601771 7.59734 4.363337 2.1099114 4.0143647 0.08278842 -5.896674 1.4053911 0.9807114 3.2649708 -12.47815 -0.22009307 -3.7710273 7.494043 -5.1964755 3.0195537 9.479882 7.7451897 -3.9605634 7.764096 8.702321 0.45401436 5.595463 -9.405926 -3.4304738 -3.7504396 -4.240189 2.130636 -5.144836 -3.7078223 9.668102 -3.9091465 -1.7913611 4.590639 3.2500937 1.6839228 4.312504 4.696638 -1.1813666 -6.1112146 0.41897303 0.6191819 -4.9887815 -9.357726 13.747095 11.821917 4.6763535 -2.1369982 -4.376299 -2.0318081 3.6810105 2.6479769 -4.1939754 -0.6099807 -8.342326 13.422857 -5.0025325 0.009179592 -4.5494685 1.7915659 -0.25431743 0.8138565 4.522144 3.3134015 2.0188544 -3.5933003 -2.6557243 3.174208 -13.677283 -13.009979 -3.6064694 4.6814556 6.1742835 -2.6921926 -5.4780917 3.022643 0.7241421 -6.4194455 -0.019521736 -6.033525 -3.4282143 7.5777335 -8.414068 -0.6078651 -1.6090817 6.357542 15.287003 7.333585 2.6900036 0.39509028 -0.75320506 10.712539 -15.312657 11.019808 7.4021773 -6.376772 9.428542 4.6467085 0.9244707 -15.745014 3.6613443 17.332539 6.4747787 -1.0193963 1.7183857 13.39423 14.902587 -8.254514 -2.946991 -2.6671133 9.675701 8.513886 -17.091019 -5.207786 1.3136567 -13.63622 1.6806418 1.7731137 -3.401876 -22.462515 6.8075085 0.17828001 -0.66142607 8.861329 6.762822 5.7256694 -11.144966 -9.733786 4.078028 -2.4137044 -9.843974 3.5953639 -2.1248631 11.739332 9.9744 -6.8995 -6.0090094 -0.1875702 9.499311 5.0718527 -0.38036215 -4.421317 -3.220976 6.5049477 7.4569416 -5.6590257 3.5257196 3.076722 -1.6868029 -14.958806 -4.86023 7.7780247 -1.6669745 -9.070167 3.4916477 0.6999255 3.068141 4.919319 6.3270006 3.784845 -1.3120558 -3.9413793 0.43419033 10.132739 -4.182629 0.8310098 2.7490752 3.7404768 -7.8876734 5.3766713 7.7459846 -0.63221776 0.023962617 1.4363964 -5.999716 5.271189 1.4443855 -4.825851 7.1708727 -0.05989244 -9.422848 6.123151 0.8235402 3.1267402 0.47582847 1.2071362 -1.3332869 5.080163 -4.599685 -8.400697 2.2127354 -9.175975 -1.1435832 3.4154396 -1.8743849 2.5857322 -1.6638235 6.170088 6.7439337 4.03566 -5.207513 -0.7868575 0.8768395 -0.7919726 -1.8773825 -3.8490853 -10.812444 -0.8356475 -4.8514237 -8.059958 -1.2156532 -1.1066332 -0.12071887 3.147467 1.9514626 -4.030342 1.8514345 3.0836172 8.308792 2.5611546 2.659592 -2.706526 -1.6526877 6.627865 -9.382347 0.3233582 -5.905464 -3.6076832 -9.56358 -7.978962 3.0560844 -10.154313 3.4992204 2.4250164 3.2635355 4.4473495 3.8545122 2.6675923 -5.388085 1.156319 16.209833 8.142915 -1.2647976 3.4401102 8.831323 2.2367005 -2.570991 -20.52812 -1.3518655 -9.319789 6.109104 8.045382 -8.6171055 -1.7450583 -0.4669446 15.881372 6.084363 4.751231 2.14441 12.86318 0.823373 -0.7361796 -11.0007925 5.26294 -2.8812442 3.9388285 6.447218	Macaflavanone G is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4', a prenyl group at position 6 and a (2S)-2-methyl-2-(4-methylpent-3-en-1-yl)tetrahydro-2H-pyran ring fused across positions 2' and 3'. Isolated from the leaves of Macaranga tanarius, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
11982640	-1.5676167 4.4452243 -3.38482 -5.000258 -3.9604926 -9.585455 -5.794832 1.2466117 -2.4087222 5.6732717 9.905519 -9.507292 3.4296477 15.2323675 7.695228 -0.84854215 8.468215 -0.25400367 -15.322232 4.361435 -3.3797565 -8.809661 -2.714088 -9.551708 -2.047463 -1.0044076 2.4430966 16.60054 -2.6698358 -1.9052365 0.3884112 -2.378302 4.218297 4.543435 4.39581 3.9201694 1.2069774 3.405864 0.3094654 -3.1010716 0.7709023 1.2633007 0.7589925 -9.018753 1.2728165 -5.986339 7.251389 -5.5064063 2.5586562 8.993922 8.4514885 -1.8354247 5.829653 6.967404 1.8357095 3.9527392 -7.030552 -3.1108708 -3.3285322 -3.2702641 -2.6102223 -4.0281963 -3.2705567 7.8647895 -2.3776853 -1.0542563 3.922284 1.8090761 1.6193588 4.522683 5.3592963 2.1352556 -4.7532997 1.1481268 -1.3109828 -4.4493012 -11.360292 12.049475 9.908389 6.3623767 -3.0428338 -3.8942664 -0.98062134 1.827292 3.4959886 -3.6998692 -0.17756811 -6.2280645 12.478892 -3.2643988 -1.4410658 -4.104164 1.6083051 1.1670388 0.3788873 3.107288 3.195663 1.5321717 -4.152871 -1.6464269 4.2351837 -10.3965435 -11.974464 -4.763225 3.697103 3.5104082 -3.0798662 -4.4398994 3.7559783 0.17369676 -4.772825 -3.924984 -7.074612 -1.8002967 6.5472913 -7.057051 0.8381033 -0.5878628 5.2915792 10.562916 6.076703 1.6307943 -1.8996632 -1.0329543 9.282726 -12.431921 8.68176 8.04559 -6.1375237 5.058465 5.464775 1.3558267 -14.266115 2.438803 15.163726 5.075392 -2.1914787 -0.08263427 10.951688 10.203539 -7.5386086 -2.9796574 -2.7357326 9.054181 11.218402 -15.479996 -1.6779764 0.040707536 -11.636615 3.2295678 4.4853344 -3.522508 -21.036175 6.828605 0.13884273 0.9611091 8.182367 5.6766524 3.425798 -9.903038 -8.590092 3.8914366 -0.76503205 -9.0484295 5.5828757 -2.9859576 11.4953 8.780829 -4.8201838 -4.7011347 -1.8278881 6.7714753 5.430472 -0.7330405 -1.3600392 -3.6695468 8.659056 6.359947 -5.3311987 1.1849186 6.235417 -1.7326552 -12.023153 -4.523405 7.519526 -2.7701225 -9.776834 2.86497 2.1530607 3.5035834 4.358821 4.4724956 3.1022706 -1.9723072 -6.1071935 0.81295 7.4431057 -3.5417051 0.81692934 0.99420846 2.7497995 -8.976353 4.826016 5.241618 -0.7268331 -1.5107766 -0.5518287 -4.3689036 6.8666086 1.9164486 -1.8947366 7.321072 0.2836622 -5.2613153 4.4959373 1.9243516 0.28045458 2.2815027 2.624289 -2.782218 3.3431432 -4.143854 -6.618265 2.350518 -10.781366 -0.39214396 3.835813 -0.9045779 -0.644481 -1.5472056 5.707647 8.61335 2.9860363 -5.817156 -0.25384408 0.7424955 -1.9379963 -1.1735163 -1.950505 -7.102162 0.24305186 -4.292586 -4.4592543 -3.4573374 1.3905783 -0.7451502 1.200815 -0.97085464 -3.1633801 1.7013546 2.0617785 9.1073065 2.3434322 3.3464677 -3.0629478 -1.9999006 5.2692003 -8.541121 0.2898175 -3.9123762 -2.0875347 -9.090696 -6.2622232 1.5765936 -9.406414 3.7858667 2.3746068 2.6758132 3.1735706 3.748339 0.4460001 -4.3515 0.9346489 12.514671 8.810096 -3.3222637 3.8168688 7.378328 3.217368 -2.019131 -17.674921 -2.9832187 -9.278397 7.31011 8.284602 -7.4879622 1.4842316 -0.6775991 12.485918 3.0798345 3.9193847 2.1794589 10.387745 -1.5019432 -0.33968958 -8.316678 3.7724564 -2.6873236 3.3443527 6.597115	(2S)-(-)-kurarinone is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7, 2' and 4', a lavandulyl group at position 8 and a methoxy group at position 5. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone, a monomethoxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
474540	-3.2275496 6.7797313 -3.3516207 -4.772873 1.8130364 -17.87551 -6.042357 2.4976068 0.51453775 3.543623 11.495483 -13.273824 0.63079494 19.980682 14.457454 4.4087806 11.755543 -0.5846992 -23.366142 10.259148 -6.324925 -14.745091 0.31757262 -10.954937 2.1450632 2.3129492 2.0785737 17.034752 -2.0419455 -1.3378785 1.768992 -4.1880374 9.476109 9.997799 4.3821635 3.0738406 1.8637079 4.270739 -0.8767934 -7.072045 -7.698464 3.203685 0.38530135 -11.265685 4.824484 -6.636217 13.863174 -6.873788 4.3623486 18.704287 10.879918 -1.482427 8.100881 4.776647 0.040365532 6.9854493 -16.239532 -2.6816382 -4.9198713 -3.0980525 -4.553623 -6.172243 -4.188606 5.3964415 -0.8228535 -6.9190946 4.440124 6.04456 -3.8786607 5.4482684 6.899963 -1.0819561 -0.58968645 2.3952253 -1.6169689 -11.087436 -15.198442 21.191933 15.835741 9.654847 3.0602095 -8.664726 -1.1667464 -1.737665 2.9219863 -5.0346947 -0.12289485 -7.3390627 19.631283 -7.3700285 0.1448315 -11.872231 -2.4342327 0.6032045 2.2376719 3.9683347 4.1981497 3.24413 -9.715287 -2.1605506 5.2998405 -16.066965 -17.658518 -2.7313242 14.726577 4.2965136 -4.213274 -5.5251727 4.817772 -5.011672 -9.83342 -2.1762242 -0.93037814 -0.98601305 17.598133 -11.795786 1.0507497 -3.998632 6.2418914 13.602021 8.860414 1.6449692 -11.968569 -5.5947027 16.124573 -16.038128 10.472234 10.981377 -12.309339 6.2313437 1.958928 3.3746529 -16.92387 -0.59149915 23.110916 12.855239 -1.7429385 -6.956621 9.233504 15.310475 -6.8519435 -3.311575 -0.7402077 8.972258 20.047081 -13.062524 -4.0697145 3.0508525 -15.556033 3.5214486 15.947781 -4.163441 -27.750164 6.273238 -6.6337376 5.8921947 16.80929 2.4118168 -1.463512 -15.702881 -9.202557 1.2775837 -1.5308658 -6.608666 12.395264 -5.0273075 26.075953 8.894988 -6.29404 -12.535382 -2.7569995 5.998509 14.317328 -4.7902794 2.3819609 -1.5217624 6.8140335 4.607204 -6.6831007 10.968003 4.1388216 -3.754942 -21.003502 -7.318781 7.3635826 -5.8680153 -6.19587 0.16830167 -0.048653383 4.478127 7.410701 0.13678944 2.4070954 3.0622978 -14.297957 1.9187675 9.573665 -5.5522246 -2.4023967 -1.5454248 7.2753987 -16.015139 6.809023 8.481411 0.69476706 -3.6310787 -3.7888544 -4.524185 8.72904 5.5807195 -0.9615582 9.895979 -2.0637228 -6.276526 4.4222226 3.7012012 -0.7301273 6.292984 -0.7735041 -9.218801 6.4393992 -16.299932 -8.459968 0.42896947 -10.960131 -7.997951 6.7273197 -4.3970695 2.042355 -7.475552 12.182439 13.493825 7.010822 -0.41721398 -8.518482 -0.36797526 -4.064205 3.2070687 -2.506584 -9.757921 -0.24856754 -12.292508 -11.022008 1.1332167 6.409062 -2.3199222 1.436359 -1.9868786 -2.399693 1.2814677 4.1938715 15.890035 1.6567428 6.930061 -4.1635423 0.87912583 4.8294473 -15.765726 -1.4106374 -5.736004 -3.1454892 -9.977731 -7.6521254 4.635395 -15.444227 0.15871018 1.8122044 2.3994203 3.3810863 10.012816 6.108825 -5.895587 -1.3633844 18.15618 16.642794 -2.2694683 8.421227 8.895619 5.607712 0.55570155 -18.420954 -11.253081 -8.345897 10.746302 13.218765 -13.981294 1.6691527 -2.859006 16.484308 4.4448266 -0.8881232 -1.4884375 16.453169 -1.3287389 3.3637528 -13.272621 8.528012 -10.248753 6.6090097 7.472029	Procyanidin B6 is a proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 6' in alpha-configuration. Procyanidin B6 is isolated from leaves and fruit of cowberry Vaccinium vitis-idaea and other plants. It can also be found in grape seeds and in beer. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin and a biflavonoid. It derives from a (+)-catechin.
6857567	0.38335928 5.6779575 1.9482685 -3.5969305 -4.93871 -8.9872265 -2.76082 1.6028699 -1.3681804 0.951198 5.010254 -5.3555827 -1.2294312 0.76609385 -1.7045517 -0.7856525 -2.8855734 -0.9806974 -7.547921 2.9601836 -7.2130013 -6.695631 -2.5674016 -4.9136515 -3.1866333 3.0876584 2.6185622 2.8338287 -1.5527517 -5.8748946 -0.8102693 -5.583523 -0.9560977 3.080375 3.8393073 3.313676 -1.1779257 3.0066116 -2.399498 6.7883177 -4.3812943 -1.1755385 -0.96292543 -0.70468265 -2.2083194 2.3333364 0.14167926 1.746578 -3.6034799 3.1888738 6.2797503 1.4468468 1.2561561 2.4562926 4.221579 0.92248386 2.651685 2.035449 -1.721349 -0.28065354 0.0020336956 -3.5901155 2.6031783 2.7541006 -1.4553171 0.992223 3.9675527 0.28586835 -1.179323 -0.10011229 2.7387779 5.111903 -3.9784853 -0.8886076 -4.6682405 -1.1727335 -3.748967 -1.0156852 -0.13293308 3.6867423 -3.385825 -5.0703344 -0.67216104 0.8457495 1.733535 -4.8506618 1.210375 4.992235 2.6878874 1.9743876 -1.0312896 -2.668794 -1.4970175 1.927842 -0.43239963 4.2617574 1.0811299 0.026451722 -3.8624063 0.44444573 4.008103 -0.69399565 -3.8369029 -4.5866446 -0.2574603 -3.7913308 -3.5629163 2.692684 -0.6348083 0.38789153 -1.1540455 -4.511935 -2.4556017 0.44637847 3.6969748 -0.9873425 -0.5659128 1.2690879 3.29533 2.180629 2.8904767 0.10263724 -4.8881755 -1.3288345 0.8065398 -2.249561 4.3660336 7.585135 -1.6956882 -0.17448322 3.6509476 2.136073 -4.722082 1.8350319 4.9499793 -0.62632525 -0.5137592 -1.9348639 7.4123893 -1.1499368 -1.6137935 -0.91124654 -0.25352246 4.7526836 6.3482237 -5.955777 0.40058118 1.6711009 1.2641306 0.22112158 0.028119504 0.7829217 -6.331689 -0.4496979 2.8986518 1.4279897 4.977081 2.0540247 2.699615 -0.61039215 -4.528821 1.586622 -0.19364989 -4.161259 1.3867846 -2.806227 6.262369 -0.2772518 -2.0171535 2.2151408 -0.99560463 4.603898 1.4357078 -1.280987 -1.7123932 0.28144544 6.568112 5.969553 -1.5423541 -7.3167567 1.1656635 -0.6618465 -5.8176875 2.0902026 0.66279215 -1.2677066 -1.9956462 0.41715235 3.3947814 3.062999 3.7064674 5.6577864 1.9525551 -1.2570107 -1.1904904 2.0525455 2.5083146 1.5842975 -1.082483 -2.7983394 -2.455358 2.021778 2.5463784 2.4033039 2.4937935 -0.70186657 0.8401933 1.023206 3.8015506 1.377991 3.36586 -2.0448883 -0.91364074 2.5037825 1.0881945 2.0893729 -4.1252875 -0.75731903 2.6788118 -0.583726 -0.6411779 0.9203225 -0.8366271 2.3904452 -5.9451284 -1.2057323 -0.9795972 1.7539103 -4.2776866 3.420711 0.316501 3.807204 -2.108622 0.080728576 3.699604 -4.1311755 1.8462327 -1.4925036 -1.9177222 -1.6629583 1.3024042 0.02859246 0.2978583 -1.2769756 5.6395965 -0.68803686 -1.985045 1.0044345 -1.8478457 1.6089659 4.5327277 2.8744152 -1.1411679 5.0503893 -1.3563932 -0.28621626 2.7355797 -2.3812127 0.82840097 2.116704 2.9331915 -2.9756005 0.17108476 -1.1068579 -0.84850407 2.3042269 2.1680076 0.51860577 5.1050534 -4.0957217 1.7650993 -0.40000975 -0.8939558 3.1441047 6.628722 3.7353306 1.4316354 -2.9157822 -1.8069332 -0.39749902 -0.98300123 -0.33597404 -1.2472262 1.147737 6.8655996 -0.74724364 -1.5394707 0.76352024 3.4017715 1.7233095 6.0837083 0.19197802 5.4346952 -6.9297495 -2.149491 -5.244067 -3.6164284 0.84259194 5.4298983 1.5597053	D-idarate(2-) is an idarate(2-) that is the conjugate base of D-idarate(1-). It is a conjugate base of a D-idarate(1-). It is an enantiomer of a L-idarate(2-).
71296193	-1.4243377 5.2389436 1.0377393 -2.7968826 -3.4892707 -6.4129424 -2.6991334 1.2890046 -2.4988601 1.480183 5.2522826 -4.8551702 -1.6556331 1.7224836 -0.15860924 -0.33570778 -1.0734369 -0.77096224 -8.544087 2.563076 -5.506799 -4.10373 -2.3735366 -3.066711 -2.8292234 2.1628075 1.7567523 2.7489312 -0.9251072 -4.320494 1.1986864 -4.013447 -1.5813758 3.2403326 5.242751 3.5148668 -0.89152855 2.3964927 -1.4502752 1.6296247 -2.230408 -3.1648219 -1.5490092 -1.2792114 -2.768418 1.840523 0.9587542 2.1565764 -2.3924649 4.9605393 4.5875316 0.8460643 2.4772475 0.9171585 2.2535772 0.5884957 1.6688106 2.0624213 -1.7803689 -1.9306902 0.2849245 -3.9383197 3.6692233 4.2258644 -2.070143 0.8092125 3.330649 0.40711167 -0.7084138 -1.0013208 1.0405353 3.9467597 -2.024978 0.23273744 -2.738551 0.6594808 -3.0873861 2.1291218 0.5749243 3.8491771 -3.45025 -2.5500183 0.9186191 2.4674058 1.8169196 -3.840921 2.8246598 1.975216 4.7221475 0.7754475 -0.2712796 -2.5301077 -0.28136376 0.1563681 0.5080235 3.434814 -0.2662595 1.0201977 -2.5063255 0.22057672 3.1218724 0.4403537 -3.0695949 -3.6331809 0.84533936 -2.5068138 -2.4727504 4.183684 0.18236396 -0.48146763 -2.5274553 -3.2310562 -2.8007002 -0.6750677 2.5789726 -1.3157202 -3.2127907 2.4047 2.7975452 3.0408154 2.3182046 2.4898357 -4.6047716 0.036079496 0.90216273 -3.0575094 3.9451501 5.7952766 -2.6473446 -0.04618348 2.9660904 1.934802 -3.0530934 1.3578777 3.8677738 -2.017352 -0.5157448 -1.6283159 6.733453 -0.11570434 -1.8792431 -0.4072896 1.596364 4.202143 5.62649 -5.0354652 -0.48051825 3.3030875 -1.5506676 0.20599824 1.3210685 0.41987094 -6.2882032 1.2252538 1.755629 1.186153 3.1894042 3.3410084 3.963248 -1.3924167 -2.9782817 1.5263048 -0.47419977 -2.4992526 2.2027779 -0.30730852 5.4203863 -0.42741755 -1.0716674 2.84027 -0.44864222 5.4632397 1.0267478 -2.8293364 -2.1186426 0.8970283 6.4717226 4.3322477 -2.4228387 -6.058153 -1.3202068 -0.41490895 -4.6609693 1.532164 1.8824772 -0.036466047 -0.16037038 -0.32248667 3.5541766 2.394307 2.7789962 5.0959773 0.6513779 -1.5235921 0.458681 2.379306 1.5398054 1.3314689 0.9617202 -0.32760444 0.051060617 1.6577016 2.5097744 1.3221648 3.6615899 0.12849218 -1.3878092 -0.45966524 2.1429482 0.571131 3.0480185 -0.33010608 0.10670426 0.4090979 -1.2495729 1.6097419 -0.93617076 0.7163861 3.1443074 -1.80942 -0.6722241 1.2435371 0.9447109 2.324543 -3.8431613 -0.014436781 -2.7374089 0.95875216 -3.3410401 4.5008564 -0.11620945 2.1390777 -0.687093 0.45507678 3.5781581 -3.9218538 1.111259 0.19203377 -3.3372924 -1.9005017 -0.38578704 -1.3085122 1.1388477 -1.9032302 4.6360803 1.3301986 -3.6559062 -0.5171362 -2.6722739 3.10214 3.1034095 1.7161001 1.5081224 4.274424 1.249443 -2.0204368 1.933095 -2.7036448 -0.4232588 2.199017 1.4094093 -1.9164327 0.046683654 -1.1599725 0.43038738 1.3278793 3.7415571 0.21782513 5.0250816 -2.0441103 0.6005181 -0.80345577 -3.9219627 -0.70925844 5.4161296 4.4479966 0.0035107583 -1.1548122 1.0965044 -0.2303774 -1.4804555 1.2255651 -0.8295014 2.218767 6.878963 -0.7197874 -3.0535445 1.6372515 4.499466 2.6638985 2.4424412 -0.5188306 4.8801045 -5.3802557 -0.8430358 -3.9714284 -2.8023305 0.38143316 2.8535597 1.0815555	Aldehydo-D-kanosamine(1+) is a primary ammonium ion resulting from the protonation of the amino group of aldehydo-D-kanosamine(1+). It is a primary ammonium ion and an organic cation. It is a conjugate acid of an aldehydo-D-kanosamine.
107968	-0.24600503 2.1105924 -2.9967813 -1.7949599 0.33911523 -3.6793094 -2.03823 1.516026 -4.054012 3.0994205 2.5676076 -7.0668106 1.0143842 -1.16336 -1.0492346 -1.909754 -0.09933892 -1.4627668 -7.41571 2.9605892 -3.3018582 -1.8207812 -2.422503 -4.739088 -1.4965906 2.4642594 -0.5544266 2.9999087 -3.581997 -4.9700074 -1.0899961 -0.26826456 0.825109 4.745781 2.5737875 1.0664837 -4.2792826 3.0295866 1.6761801 3.8868465 -2.0200636 -0.23117884 -1.6058596 1.1746252 -5.3802023 -0.4299354 -0.21204835 -0.4541525 -2.5250285 2.213036 2.0286894 0.19497776 0.25593275 2.3006299 2.8919978 -0.20581275 -0.3734481 -0.6001287 -1.0658352 -2.2743979 -0.5930854 -4.047206 3.3132246 5.508536 -2.4400475 2.4802105 1.5703852 1.9481535 -1.6911806 1.3799186 2.1030443 2.4003794 -4.9077153 0.14446406 -2.139967 -0.96493334 -2.0097344 0.11312467 0.4245016 4.2392735 -4.2051406 -1.5721426 -2.441502 4.704518 1.3680176 -2.2598329 -0.34305757 1.9984875 3.7969637 -0.27028728 -1.1647277 1.6242874 -0.84410745 2.157177 -1.0295154 0.20133737 -0.13977219 -2.7480924 -0.035691977 2.1328056 2.256712 2.3279524 -1.7362103 -0.9820248 -0.16927838 -0.90697205 1.042436 0.8460697 -1.1214311 3.027021 -2.2289581 0.24147339 -4.188205 0.3086404 0.18301223 -1.8232688 2.1045127 1.1941023 1.9612935 3.3752367 0.48091683 0.35566264 -2.751555 -0.5182819 0.23790738 -2.5755157 4.8103137 5.015358 0.18054643 0.64517254 5.6545434 -0.938952 -1.5909942 3.5605369 1.634939 -2.0439484 -1.0724472 1.0944028 6.3330765 -0.19719513 -1.506351 -0.17199662 1.3944422 2.953408 6.3976665 -4.3408184 -3.1729057 4.7179427 -4.029051 1.1347737 1.3791791 -0.2810948 -2.0551085 0.99811673 -0.41834444 1.068421 2.9120345 3.7093294 3.6298583 -1.2149588 -4.634393 0.28694937 -1.364553 -2.5591743 1.9403236 -3.1908321 6.095922 3.611335 -1.3667026 0.13659877 -1.4201709 2.261076 0.6331531 0.77981114 0.2279111 -1.5638719 7.1670666 2.9417002 -4.7450233 -6.7921495 2.993139 -1.473234 -3.1344798 -0.9826126 4.0773067 3.1983118 -2.6614196 -1.7508838 3.2012775 2.8891857 5.389394 4.308772 1.1254103 -2.5724196 -2.904057 1.8445354 0.51913595 1.2678742 2.7665513 -1.7775004 -3.7183936 -2.8608408 0.9009691 1.909397 -0.18921696 -1.6905107 1.5123887 0.6311649 2.8301783 1.3424046 -0.8112408 1.8664296 1.3312172 -1.1366293 2.79463 1.9678086 -3.1313872 0.5032064 3.1623228 0.35653457 -1.0691018 0.10097775 -1.7602702 2.086996 -8.091843 1.6507998 -2.3518848 -1.7365165 -4.0591936 2.970169 0.004199188 2.3710644 -3.5855665 -1.8057019 0.42489418 2.5545824 2.4431117 -0.45977682 0.43028703 -0.95775044 1.520289 -0.70244 0.80956423 0.1064415 -0.7594705 -2.1501846 2.0144894 -1.65085 -1.0689484 2.1880744 3.214086 0.2844372 -0.6704861 2.7855136 -0.7313205 1.9947536 3.0564022 -4.859925 -0.30554432 -0.46793386 0.9871329 -3.1488883 -2.250655 -1.9691161 1.883745 0.5494133 2.9510038 1.5706867 3.7733026 -0.709539 -3.6149833 -0.6391004 2.949598 2.8640988 2.0889282 -0.5078518 -0.34688348 0.1806402 0.35694802 -2.0088582 -2.8952587 -3.3015604 -0.8813874 -0.25251448 4.229998 -1.2101058 1.5871805 0.59449273 1.4931338 0.10844808 5.18185 -1.5659897 2.1642354 -1.7913119 0.28534168 -3.4971802 1.2099212 1.7198821 2.835706 1.8173168	S-methyl-L-thiocitrulline is an L-arginine derivative in which the guanidino NH2 group of L-arginine is replaced by a methylsufanyl group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a neuroprotective agent. It is a L-arginine derivative, a L-ornithine derivative, a non-proteinogenic L-alpha-amino acid and an imidothiocarbamic ester.
107911	-0.39778313 4.274555 -3.6972802 -1.8402276 -1.3689667 -4.848096 -4.0523925 1.6200747 2.2696052 -0.24333602 3.273425 -3.8796422 -1.7048734 6.6511135 2.1691504 0.51275355 5.7864103 0.49734765 -9.271197 4.3244247 -2.9397433 -6.359284 -0.9419374 -3.2666035 -0.21760412 -0.42012516 -0.07337043 6.1658115 -0.6050975 -2.9491186 0.51555496 -2.6544845 3.6331692 5.3704286 2.9206276 3.7270281 1.7247032 1.9735705 -0.35117242 -1.1823053 -2.3027377 1.4709556 1.0557697 -5.4381247 0.19932204 -2.6551576 3.9547074 -2.9593194 0.583306 4.77469 4.0797753 -0.35656434 4.072597 2.9760876 1.045492 2.9420547 -4.111566 -1.7916651 -2.247387 -0.50019145 -0.1790149 -1.4591643 -0.95523363 3.6311426 -2.2202623 0.6268373 2.76257 4.9359255 -0.5856435 2.854664 2.0536103 0.6288384 -1.6723226 -1.4147682 -0.45090884 -2.6733363 -4.329703 6.6930895 6.9145074 6.5475893 -1.2615249 -2.8633611 0.8089814 1.6546828 1.0705646 -2.39669 -1.4901886 -1.5382291 6.4607153 -2.5230918 -0.8067238 -1.7950505 -1.2287595 1.5017463 -0.74029416 2.5479064 0.22715592 1.1864972 -2.6986406 -0.6906938 1.4984334 -5.8806868 -6.4661403 -1.3354064 3.61587 1.0158616 -1.6544204 -1.54526 -0.7251427 -0.2940765 -2.2104867 -1.8572866 -0.7223845 -1.611019 4.460203 -3.0153794 0.78030777 0.46844172 2.2765129 5.1024914 2.9397962 -0.8751439 -3.518968 -2.4842684 4.6548324 -3.8242726 6.3297787 2.2641199 -3.1155715 2.5643048 2.7688339 1.0501432 -7.624939 3.6386776 8.75008 3.1934094 0.4993917 -0.6294831 4.1878357 6.6461086 -1.1594182 -2.321848 -2.340185 2.1484575 4.1280985 -4.8664618 -2.9761436 3.2196875 -5.451041 0.35857788 3.764667 -1.7582829 -9.167319 2.0493715 -0.17911768 -0.90975773 7.052116 0.08259842 -0.9614848 -4.8522806 -3.1955006 0.5081028 -2.6360512 -1.9966481 2.2411814 -4.1506305 9.416186 3.8520763 -4.1397724 -3.1328354 -0.95856816 2.0422974 4.960296 -1.8250645 -0.5056155 -0.80326533 2.1517603 1.8082895 -0.9014108 2.5692408 1.789648 -1.1840582 -5.8396964 -1.7956665 2.1889887 -1.7122998 -3.7422135 2.6225648 1.1225618 0.77055275 3.0588214 1.7271854 0.9646784 0.78668815 -3.889645 -1.3589172 2.6600788 -2.717971 -0.6663259 -0.45212182 0.681172 -5.224108 1.496761 4.450508 -0.2926918 1.2522557 -0.05831796 -2.1843283 3.1255684 1.2934451 -1.158721 3.8412852 1.2739321 -1.7657231 2.8612683 0.7333984 -0.25750133 -0.36541644 -0.81566364 -0.9714183 1.7227103 -4.1213546 -3.805316 1.0087494 -3.235158 -1.9975536 1.2548592 -3.0543635 1.3731258 -2.408679 3.2538085 4.1483192 2.555536 -0.5217079 -1.5553021 0.44717902 0.580998 0.46333098 -1.3694899 -1.0986956 -0.9689935 -5.293872 -4.27669 1.349157 0.34789807 -2.491314 3.4386787 1.4640583 -2.0077548 -2.1216238 3.5521264 4.0847096 1.3320707 0.883924 -2.1766396 -1.2427853 4.4458323 -3.5613005 1.7400023 -2.9422565 -1.0803145 -2.1736448 -2.943533 1.0679483 -5.6798773 -0.48801452 1.3201681 -0.08261131 2.2539396 2.604965 2.7523394 -2.1062043 1.1860305 7.2065363 5.918606 -2.861085 1.3474684 2.5609157 -1.5301483 -1.1348779 -8.989672 -3.0118022 -1.9264193 4.6976323 3.1063778 -3.601901 -0.3226057 -1.0895915 5.3280706 0.19072238 1.1350163 -0.6179183 5.3508153 -2.8790796 1.0381335 -4.670444 3.021769 -1.5235567 0.6908118 4.1762733	Ochratoxin alpha is a member of the class of isocoumarins that is 1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid carrying additional methyl, chloro and hydroxy substituents at positions 3, 5 and 8 respectively. A non-toxic metabolite of the mycotoxin ochratoxin A. It has a role as a bacterial xenobiotic metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a member of isochromanes, a member of isocoumarins, an organochlorine compound, a member of phenols and a member of benzoic acids.
52921992	5.036434 10.345772 1.3080134 -5.9486904 -3.607954 -8.33455 -7.0276365 0.3900146 -12.258845 9.497167 15.993318 -7.3371754 6.2108293 5.4432664 4.1902866 -4.384819 7.652909 6.6602216 -15.148382 5.626184 -1.4132721 -2.36378 -0.20965402 -9.22259 -7.4991155 6.0682135 4.5125747 15.3096 -6.013435 -6.9858723 -1.6960256 -5.978059 -5.1732564 5.3295875 16.479752 9.305369 0.70171297 8.005957 0.6541874 5.9852114 2.775908 -8.800147 -1.8772888 -0.96909904 -9.057216 3.7500916 0.008054599 1.1980869 -3.9619174 3.1449296 9.063136 7.1326804 7.2320013 6.6396437 1.9652485 -4.8753304 -3.641707 2.2967877 1.4737644 -5.989911 1.2436926 -9.921867 -2.1033816 12.319018 2.2315364 -0.12337574 3.5611682 0.99632865 6.5160437 -13.56905 7.6220317 -1.2162353 -5.6562867 1.01092 -0.5506653 3.6665938 -6.5430603 10.268928 4.577131 4.2708592 -3.5612025 0.9020209 2.962323 13.331473 2.7206788 -1.598847 -4.399688 -1.6117277 11.027068 -8.78075 3.469759 2.5644486 9.779703 -3.04456 -3.3137217 0.36588413 -1.6730161 0.9190643 -0.0106063485 2.835263 4.6405425 -0.18497577 -6.8481236 -2.2215035 -7.4203496 7.062124 -2.9639213 1.1254838 5.4521637 8.215184 -6.546935 -0.74867976 -13.75552 -7.0026536 -2.0631754 3.3564444 -10.205908 9.071711 6.603261 10.483872 15.592319 -0.5037687 5.9240556 2.0670297 11.859711 -22.011942 11.208397 14.975983 -7.694868 11.769328 10.2282095 -7.8601274 -4.9836493 2.0484426 9.327869 -6.65214 3.0493839 0.34924364 13.128315 5.669755 -2.8372028 0.24778315 5.5435324 5.9408503 9.830713 -16.47395 -4.7205973 9.706179 -7.8428907 -2.3477862 -2.1845994 -3.2018967 -12.066653 2.913466 -0.87914896 1.1180781 -2.0378897 10.286506 15.961236 -3.4547775 -12.269583 8.658664 0.4106753 -5.332977 10.205457 1.2172883 2.8721206 11.867806 -3.3106132 5.386769 -1.1743084 9.42324 -1.2436413 4.839038 -1.1928414 4.1977396 14.781203 3.5488698 -6.171169 -3.7334971 1.7379793 3.0427809 -7.595002 -1.3081723 8.089093 3.1193597 -6.7765083 -2.9087029 4.758044 7.298237 3.7975225 11.977194 3.3282957 -4.1055284 4.523763 8.757517 9.871921 3.4635286 7.852327 2.6252327 1.8901582 3.2735746 2.3135543 -1.3301477 5.5453267 -4.942145 1.1426408 -8.161497 4.97331 -4.4371343 -2.8600526 4.4071584 8.457957 -10.657178 5.9431944 -4.6798944 2.7628107 -9.249351 6.5505943 -4.6903105 -3.7608016 11.521387 -6.154207 4.531928 -16.726057 5.620343 -10.42863 -0.6083856 -4.7486014 6.4684176 7.7659864 2.2731738 0.8326185 -6.3671803 4.3151603 -1.1615604 9.885936 -5.181832 -10.672133 -10.793009 -3.9401128 -1.5611837 1.230958 -3.9911382 -1.1729283 6.190539 -4.3323326 -0.1316203 -4.955079 12.9645 10.667219 3.546359 -1.5954751 2.2715194 5.3496814 -6.8405194 11.965828 -0.39717907 -11.144382 -6.1490064 6.3356466 -6.491382 -5.016079 -4.367331 1.9086528 3.4749591 11.574579 -3.520596 9.629134 -3.329403 -6.6487236 -1.6157777 0.008307993 2.932765 -1.9929565 14.69225 -0.15928707 4.213939 8.029097 -6.1744576 -9.117106 9.518103 -4.3665037 3.7084382 8.3901005 9.031935 0.7808268 -4.8706384 9.172408 8.241656 4.9859 1.6235939 5.363006 -1.9489923 3.4084141 0.3382594 1.0438826 2.4710162 2.5517812 1.4330149	(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoic acid is a docosanoid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 17S. It has a role as a mouse metabolite. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoate.
5311497	5.3479323 11.695247 -0.3142307 -5.416087 -9.121666 -14.79442 -17.722485 -3.2873735 0.20534444 7.336576 14.697649 -13.066367 1.510796 24.314213 5.5535507 0.8595866 19.891733 2.670097 -14.941901 14.415868 -4.3526387 -4.640061 -9.143707 -8.501517 -6.979164 -5.7512665 -1.8651766 21.341202 -5.9842553 -9.056201 2.3421671 -7.7942896 0.30963168 11.851288 8.602456 0.77203923 0.22890306 13.211456 -2.3351574 -3.1365128 -4.6149 9.295932 11.041995 -11.401081 3.1118195 -9.703576 6.174493 -6.0877814 1.5870047 3.8896294 15.526697 -13.239251 5.5610857 5.290785 -4.2498975 4.308808 -7.0140395 -1.5624008 -12.226052 -4.1202245 4.510914 -5.229186 -10.577334 23.02488 -2.7681599 -4.5741625 -1.6439848 3.7842712 1.5083864 3.6934385 -5.2598057 1.4155533 -6.7462206 -0.8853239 3.269996 -5.9086986 -10.051482 23.727667 14.779308 19.945274 -0.042041965 -7.843958 -1.3352095 16.235203 1.9341322 -11.587009 3.0642924 -8.175633 23.647194 -9.035638 0.24152742 -1.9589636 -2.0036376 2.5169039 -3.9363456 14.268227 -2.6559465 2.2598002 -9.502014 -2.0733101 -0.32736117 -15.718238 -15.96733 -0.95537066 6.9354963 7.4562497 4.0324297 -21.0917 -7.1136646 14.875081 -3.2422047 -2.8791492 -5.5089107 -3.4065075 24.427689 -7.9622946 2.6682253 3.8235817 10.068115 9.801529 4.500815 0.33387175 -10.522648 1.9506432 20.001635 -23.18052 18.597895 10.099849 1.8655137 14.084292 8.80235 -1.4379494 -25.89839 11.474759 23.571947 10.219255 2.8830976 1.1970528 12.857108 17.415436 -9.122793 -0.89667475 -0.52446127 2.1508098 14.926272 -12.104997 -10.377488 9.611232 -7.0377855 6.3182287 4.5741954 -0.6461067 -25.0505 3.4258225 0.79699713 1.9235554 7.8564134 8.115704 12.336369 -10.58268 -13.672801 -0.07756115 -13.524644 -8.317381 -1.0061166 -8.976643 25.708015 12.386547 -17.868372 -4.5284986 1.3992165 9.804668 11.100032 0.46067923 2.2586398 -3.2327592 6.222936 13.823907 -9.209207 3.6530511 5.8240314 2.979574 -13.547453 -4.8163285 11.850687 -10.149133 -17.742828 12.756338 -0.7184011 6.073642 17.548529 2.0535357 2.6202824 -6.4910984 -2.1881819 1.0868703 14.509157 -5.3341002 2.4764755 6.279955 9.901774 -7.0328126 5.1337605 8.164993 8.259879 8.018111 9.471366 -2.2767353 9.675405 14.166483 -1.2492739 5.341696 -0.8755739 -4.8225446 9.567617 3.681112 -1.1071724 -0.2954701 -1.9741272 1.3330257 11.895455 -17.479662 -7.393172 -6.282345 -14.628876 -7.7189374 4.288469 -5.4656935 4.1925893 -0.12241416 8.846155 11.915263 6.0903087 -7.391606 2.6994095 5.7313724 -1.0585971 1.9901043 -6.337048 -6.872652 1.4656208 -10.442978 -10.965154 2.0375419 -9.273533 -8.883162 3.7502363 6.4268923 -9.629538 -2.5811715 8.298477 9.370908 7.4366527 -2.8999417 -2.809431 5.103224 3.2073233 -9.945083 3.5699117 -9.128349 -6.1139455 -5.2446766 -14.91741 1.0345846 -14.012879 -2.992407 -5.2184997 -0.49913505 6.4234643 2.663124 5.62934 -10.776835 -2.4063914 22.909824 18.145695 -10.059523 1.4403048 8.610956 -6.282338 -9.175695 -25.615173 -8.881484 -18.276093 10.592417 6.605472 -8.951501 0.88437784 -1.0319331 10.028537 -1.3882256 7.4509687 0.8041314 28.509506 -6.631293 1.9922633 -15.957635 1.960167 -5.2568197 4.6563916 15.850046	Vinorelbine is a vinca alkaloid with a norvinblastine skeleton. It has a role as an antineoplastic agent and a photosensitizing agent. It is a vinca alkaloid, an organic heteropentacyclic compound, an organic heterotetracyclic compound, a methyl ester, an acetate ester and a ring assembly.
9810000	-0.010976807 11.5246 -4.4311013 -5.866791 -8.296386 -11.066428 -3.8126664 1.8786583 -3.128178 4.7133856 7.77967 -9.511917 2.253171 4.549885 1.251311 -3.672984 3.9077191 1.7057188 -20.30289 7.3473434 -8.668016 -11.580006 -6.0599594 -12.564591 -10.486458 5.1239977 2.3488977 14.637112 -4.5692525 -9.871003 1.147841 -7.217122 1.5050062 12.8066225 16.049417 7.308065 -3.9221172 9.161192 -1.9077712 5.4400096 -3.915447 -2.6476686 -0.18545331 -4.5124116 -9.244675 -2.1375928 3.1516807 1.5856322 -5.03749 9.769124 14.916936 0.01046874 7.953257 8.015601 6.0949535 -0.8953848 -0.12274585 1.9991441 -1.091598 -5.2364492 -0.6218292 -9.917532 0.90120614 14.957709 -4.1816893 3.1015825 7.6181192 5.058649 2.4280336 -5.768468 2.087917 8.37157 -10.986618 -0.67765146 -2.6851919 -3.9012587 -13.8675995 12.854557 7.349958 9.392279 -9.110173 -6.3450527 0.7026308 11.955214 3.9238677 -5.1380386 2.5419436 -0.5755894 18.855639 -8.764794 -1.1267484 -2.0825565 2.6296697 3.4430828 -5.2961187 4.6481543 5.635781 -1.4466801 -1.8953972 1.9891835 8.30124 -4.689636 -11.537841 -4.451209 3.7173715 1.9171741 -2.8185844 -1.0914875 0.07313456 11.010225 -7.7831535 -1.7885436 -11.345187 -2.7156284 7.6864743 -2.096659 -4.387571 6.417547 8.306354 13.286449 8.610724 0.47124812 -9.849044 -2.3017626 9.458579 -22.28404 18.825027 14.549313 -5.069844 9.504022 11.671268 -5.2187176 -13.821576 7.5921483 17.74167 -1.9765837 5.483125 -0.7047886 17.547314 8.516582 -3.9245129 0.7284062 -0.1055868 9.994176 16.761023 -16.237642 -7.867315 14.413174 -9.382529 -2.392874 3.5900986 -1.6066027 -16.350203 6.1626663 -0.6020214 -1.1362716 11.7624655 9.628365 13.376695 -10.364725 -12.988264 4.306787 -9.114421 -5.38637 7.0000434 -4.9063272 18.33052 13.04318 -9.628236 0.18989697 0.14014253 12.499947 4.5758924 -0.19109263 -2.9152691 -3.176638 14.951965 11.530083 -10.226491 -6.047301 -1.2363126 0.2902619 -12.88088 0.7591922 6.319854 1.1740263 -5.139941 2.854058 4.606136 5.104446 9.683213 12.543228 3.8507097 -2.8736196 0.7292862 2.126186 10.777019 4.518285 4.6944075 1.0345234 -2.0125067 -2.8264782 6.534182 10.447825 3.6626625 -3.5627131 3.0113747 -5.077666 3.360775 2.8568025 2.8869784 1.8909948 4.890275 -5.296416 6.2542386 4.444678 -4.5776467 -0.4858547 5.2174764 -0.73226285 2.7770858 -1.9691691 -6.868939 4.2906733 -18.387974 -1.3288852 -3.4201012 0.71202284 -5.2942634 5.052905 4.120593 8.003652 -1.0342349 -3.33316 3.7048385 -1.7872044 5.765161 0.75806904 -7.7661915 -5.9024243 -1.7241504 -7.095268 -2.7975497 -2.5660572 4.2162404 -0.08338919 1.8973384 -2.9866788 -9.028217 2.9733808 11.550536 3.5661256 0.87025434 6.6288395 0.56625843 0.39701623 9.083877 -8.963562 -4.7719355 -3.7077045 -1.5596365 -8.24171 -6.4544215 -0.99603444 -0.6788168 0.08378619 5.8314176 -0.11023861 10.946566 -2.4301784 -2.6536314 -4.170028 -0.091923736 6.7466865 10.010606 8.171465 1.2765988 0.90352577 4.101838 -4.0089025 -11.758867 -0.5722435 -4.779885 5.917655 13.3316555 -2.7706897 -5.85274 0.35947603 11.346328 6.3009953 9.549691 -3.071915 15.156924 -6.0000725 2.9106798 -14.357326 3.9622993 -2.0023167 5.394577 4.3575206	Thiomarinol B is a sulfone produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a sulfone, an enoate ester and a lactam.
440221	-1.4226748 6.9642067 -0.334592 -4.3484674 -0.55525553 -17.304638 -2.5521684 3.4064317 6.3144727 3.0376768 7.4862995 -9.070268 -1.220851 11.160141 9.780516 1.0379529 9.597149 -1.1082214 -21.989151 8.558743 -4.7006354 -13.449583 -1.5516622 -7.8570786 -1.7094953 -0.86808735 1.4137874 11.873685 -2.6362128 -5.4247947 -0.279813 -3.3128104 5.5214443 8.970037 7.3923006 3.2881908 -0.59450877 6.657215 2.8772886 -0.8381062 -7.540739 4.201614 -2.225478 -8.045616 0.9367025 -1.810098 6.8167996 -0.23990104 1.5940465 17.695477 9.48642 -1.0647589 6.2179837 4.655177 5.9815254 2.8565435 -10.536444 0.2671019 -3.3164227 -1.1860292 -0.77508795 -7.4883037 -1.120697 4.1520543 -3.6620867 -1.9402812 4.179397 3.2279572 -0.81243205 3.1767716 5.0375047 0.58277166 -5.037125 4.2398543 -3.2968047 -7.997965 -15.382078 13.597994 7.2756505 9.158699 -2.593861 -8.795728 -3.5214033 0.8654691 2.3740354 -3.3325698 1.5962588 -0.66682523 12.924251 -4.316568 -1.6713624 -5.791727 -0.97910523 3.5811658 2.3872726 -0.10163525 7.364309 1.1509163 -5.9908266 -2.8244085 4.7345357 -7.991936 -14.06701 -2.9574697 7.971602 1.6599008 -2.1392546 -5.086101 2.291462 -1.2544125 -5.8969436 -0.14688385 -0.16211578 0.5078626 12.901251 -6.8561783 -0.36362672 0.065431386 5.8359227 9.527842 7.4939938 -0.39129734 -10.552282 -5.633922 9.30824 -13.099684 11.658085 8.21954 -8.964273 6.06881 1.6561929 2.8906302 -13.571918 5.1483707 18.5154 9.060512 -0.9917115 -5.2345376 11.153547 13.39875 -7.0079317 -2.257668 -1.5291655 4.476414 17.812538 -11.129166 -5.848334 6.72554 -11.610917 3.078115 12.41422 -0.34694338 -18.18353 4.548526 -3.3541307 7.680601 14.808497 5.737275 7.178796 -8.605622 -11.317402 1.2504287 -3.2130086 -3.9259343 9.021045 -6.18239 24.406715 8.060352 -8.33386 -5.648199 3.116711 7.13085 9.387949 -1.5939646 0.058031112 0.6086806 8.955457 7.3812647 -5.169421 3.361153 0.39204252 -3.1672804 -15.315692 -3.21225 4.59756 -4.7580814 -4.557495 0.34921718 -0.43578753 3.1076324 8.199875 3.0126605 2.8725343 3.5490446 -7.633278 2.7514894 7.161817 -1.6057049 -1.1072793 -1.5632571 -0.7506324 -9.219355 5.614655 9.346849 -0.35002726 -1.6326357 0.20563471 -0.0032603443 5.39074 6.945508 -0.41405675 4.7738066 -3.4240432 -4.14514 1.2555257 3.0164907 -3.4682586 3.42946 4.488315 -5.6037874 2.3221197 -5.566134 -6.090551 4.336761 -7.911075 -5.4717226 0.6807642 -0.062087424 3.7778997 -4.0194817 6.867184 9.0014305 1.9128137 -0.78773344 -5.568413 2.802848 3.346818 0.64934194 -5.2540665 -6.197955 -0.86107683 -5.0054355 -5.357997 0.70354474 5.2931786 -1.647855 2.478056 -2.4913054 -1.822642 1.9239612 4.494592 8.500704 -0.91420746 2.9039395 -1.464818 3.5173368 0.3167159 -12.241645 -0.31856692 -2.1171942 -2.4522839 -7.748181 -3.657077 1.353795 -6.2368126 -1.280182 2.9800553 3.3235087 4.9957924 3.2258399 4.1222134 -2.5868387 1.2121522 12.475302 13.101073 2.6761453 3.0495434 1.282285 4.3858137 2.2977638 -8.576705 -7.4260516 -3.9620073 4.2266045 10.201061 -9.653661 1.9018731 -4.134992 10.181447 2.5441933 3.3784647 -1.0389414 13.328194 -1.2797072 3.231996 -10.408373 3.7286265 -6.289425 7.249732 5.739246	1,6-bis-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having two galloyl groups in the 1- and 6-positions. It has a role as a metabolite. It is a gallate ester and a galloyl beta-D-glucose.
91862235	-2.06359 9.764977 5.7807636 0.36359107 1.2713976 -25.142185 2.3400419 -0.9788817 15.641001 4.5448327 -1.8791751 -7.1039715 -12.080435 10.155642 6.147769 -2.7250433 6.449723 -9.716505 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.2050831 6.6143055 2.3704214 -6.76058 2.215778 -1.1922061 4.4125423 10.648258 21.612856 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676755 -14.919445 3.7696128 -2.4118617 1.9644978 -3.5888467 1.0260633 -0.81063986 7.9482026 -1.1845601 25.397507 8.108898 -3.349309 11.587835 0.17547335 18.08666 0.9401362 -4.9625025 10.897421 -4.1309495 -2.1105661 4.8483095 -9.430394 0.4831769 6.7329583 -6.5756145 -1.121744 4.051073 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708821 6.0016317 1.5792539 -7.4808197 -18.778946 14.542602 -2.480696 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109304 12.039173 3.2024045 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096896 2.4569402 -0.78678226 -6.3797154 10.57263 4.461856 -0.024191007 -4.386026 10.69521 -0.51425904 -16.574554 -0.29122806 12.221344 5.652648 0.42368233 3.583502 2.7334886 3.9864655 -8.208828 7.665515 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117586 3.396108 -15.278109 -4.696921 5.992447 -23.533451 17.787853 9.365388 -15.563067 9.612424 -0.7951472 4.718785 -12.701147 17.519432 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.96265185 5.6210523 4.1253657 26.930302 -7.1906304 -10.440323 18.550915 -15.2528515 3.3031316 12.598665 4.562931 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.481809 22.842836 -5.5613875 -20.946596 2.0220387 -9.382184 -0.96448976 7.034372 -2.9003055 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.460656 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.661696 -12.485177 -0.47631443 1.7753136 -5.0790567 5.563492 -11.128672 3.0854442 -2.3031795 8.164759 6.598734 2.4498444 8.263756 0.97093815 10.112075 1.5765295 1.5789735 2.1994355 2.138904 1.7463208 -1.2668688 6.7114873 15.190017 6.910498 -1.4055619 -4.0766892 0.34784514 -0.34836125 10.170877 3.3217762 -2.3562274 -10.27143 -4.705947 -6.9560122 9.837888 -2.529979 1.1038871 6.3642783 -9.171962 -3.1189172 -3.2493124 0.24292322 11.618441 -4.1640487 -12.765195 -11.9555435 2.1107733 6.83987 3.8187387 1.3634396 2.7606924 4.4620786 3.4438949 -3.9811432 0.82010084 14.689735 -0.36644745 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091952 -1.1593832 11.16553 3.4968185 1.2921618 -8.9001465 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835399 -7.0151844 3.6926045 -0.102335215 2.2739282 -5.3609977 9.611773 4.8704286 10.340719 -1.1075387 0.85023534 1.7847211 0.47953257 0.2612836 18.720427 18.864527 -0.7134429 -8.496693 8.579224 7.490247 2.326954 -4.950394 1.5994399 -0.8483986 11.908119 -10.640167 -7.5221286 -6.212194 14.596338 5.00286 3.7617486 -6.518439 21.487715 -1.0365297 5.612374 -16.556736 -2.1216745 -4.9427714 9.6094475 4.8768277	?-D-Glcp-(1->2)-[?-D-Glcp-(1->6)]-beta-D-Glcp is a glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 6 have been converted into D-glucopyranosyl derivatives. It is a glucotriose and a partially-defined glycan.
102221562	2.1893632 16.934399 9.262286 -9.690458 4.6260734 -31.704512 -3.0452008 7.2146626 8.269675 7.9343567 6.6986914 -17.095036 -9.21077 3.558271 2.7297814 -8.444649 4.4847784 -0.5190742 -42.78623 11.942787 -13.891039 -21.950378 -10.740272 -23.955221 -16.21114 13.344158 2.1832464 17.781742 -6.523067 -15.571544 3.3617337 -8.499693 1.8167514 18.46094 30.533035 7.762021 -12.183011 31.744762 0.6346421 10.272268 -19.13603 -7.845415 -3.3738449 -3.1267807 -18.125013 -0.6380836 -4.5192227 12.48647 -1.9889394 34.823444 19.060131 2.714975 18.570215 7.4721823 25.776913 -8.77981 -1.3894849 7.503507 -3.78255 -5.2852845 0.8836337 -24.845509 1.8103532 24.594421 1.8539159 0.4232697 3.508603 2.2252598 5.2390466 -11.90592 0.38476342 4.1075573 -17.192287 15.577742 -2.083656 -6.262537 -21.361355 23.573343 -1.4593655 6.0803027 -19.418463 -11.940897 -5.039005 12.488513 9.119713 -1.7474264 17.137785 9.443762 26.072393 -15.0084915 3.0090861 7.318864 7.9837446 1.3797661 0.06480386 -7.662463 15.082509 2.6370015 9.223137 5.94201 18.457127 5.8842635 -22.67981 -1.5289394 -2.6767082 12.629828 3.9767153 2.541848 6.2971544 18.263342 -13.356365 14.165315 -5.864273 -5.3484244 19.402191 -10.404846 -8.605656 10.428552 21.984943 20.024572 28.379353 7.793934 -24.700336 -6.7931976 11.570022 -45.50111 28.783993 24.886301 -11.638341 19.711979 15.584851 -5.387963 -18.32843 24.059324 37.41615 3.5838537 13.583372 2.2853627 35.23446 16.213503 -19.575033 2.2427847 3.7985532 9.912269 43.167587 -29.758673 -16.868649 34.215595 -26.177917 6.0420537 17.97645 5.340913 -20.263157 7.7620454 -9.3769 14.915947 30.29316 27.199965 44.71691 -7.445278 -36.61199 4.6373944 -17.432964 -12.380108 18.093687 -1.6831349 44.340446 22.059978 -18.245138 11.610873 17.630486 25.577856 6.476268 -2.2828465 -6.8706684 1.0992848 34.80722 20.617807 -21.41949 -19.556583 -10.615731 4.5274386 -19.874743 2.547529 12.651836 2.2271967 1.9279139 -8.579193 9.770601 10.116611 11.553888 25.821768 -0.658558 6.999808 0.4447133 9.860569 3.5823264 12.535767 9.341715 4.58223 -10.7267275 -3.1013036 11.561041 21.332766 9.026347 -12.250864 -2.7874732 1.3773502 -1.6124244 12.381002 -4.0799227 -5.181885 -2.3570814 -18.411793 -6.822368 9.905157 -12.963634 -2.3388164 20.652517 -13.107254 -7.8333206 6.415522 -8.702356 18.329758 -30.767265 -8.206009 -19.611677 3.3812277 -3.3091297 13.5585165 3.0337682 6.238991 -4.2889924 -6.6472025 -1.4327387 3.3278165 33.425312 0.5980218 -22.863754 -5.9065175 -5.915343 -7.7916775 3.5116441 -5.423827 16.114674 6.900657 5.271105 -12.774842 -7.189425 8.268654 11.8211775 2.4529457 -9.721258 7.849937 11.942734 7.950185 8.400136 -29.518883 -18.405151 -1.6154815 -6.1672277 -14.931733 3.631785 -7.453246 12.285034 -6.5794168 8.995011 -4.798415 20.366045 -6.708106 -7.501028 -3.4885116 4.1869254 4.3814607 20.562965 35.802715 -7.4285593 -16.102682 19.729479 1.9978862 -4.461062 -7.148869 -3.3088524 -4.334222 24.362476 -3.2339065 -3.8777747 -10.057263 22.823406 11.670092 16.992455 -2.3279061 31.72579 -1.8383794 12.648519 -27.153027 5.2749743 -6.3876886 15.289094 13.434523	3-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-yl]-1,2-dimyristoyl-sn-glycerol is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting only of lipid + core region. It derives from a 1,2-ditetradecanoyl-sn-glycerol.
11846227	5.595978 13.2053 5.0576715 -12.6460495 3.9076805 -12.726716 -4.992534 11.615858 -6.8911667 6.1738133 12.361298 -14.391015 1.4518777 -5.8782177 -3.4064212 -6.962326 -1.2631288 10.210987 -20.04969 1.3494048 -11.724202 -7.411785 -0.6029172 -22.536518 -6.7014217 11.795893 0.29960635 15.429777 -11.504495 -11.1619625 2.141484 -9.116728 -3.8673425 11.158424 14.187615 10.53129 -8.454153 26.348425 -3.742943 10.881582 -6.69874 -13.14952 -3.1412182 -8.140103 -19.611677 -0.6695168 -3.5444024 7.448189 -1.4438889 13.033522 15.607478 6.902066 10.530181 10.200357 11.29227 -13.562164 3.6391444 -2.2415376 -2.3953013 -7.303358 -3.2783632 -20.857502 5.283481 24.602251 9.189876 1.1756473 1.111903 -3.9011707 9.364495 -0.90318984 -0.97449195 -0.20960543 -11.276181 12.233921 -4.737364 1.3319719 -5.4948044 12.587351 2.882594 4.9451776 -12.743726 -4.268814 0.26086318 11.397775 3.9474728 -0.9333078 10.199259 9.210291 24.402906 -11.762425 4.053549 10.093869 10.106456 -2.003394 0.1530294 -0.55927706 7.017459 -2.1395955 11.885018 12.509032 12.591225 9.3651285 -10.549675 -2.7270603 -17.054356 6.895136 3.5079079 1.8860307 5.6561213 18.285858 -8.683304 7.07788 -15.37918 -2.5387669 5.05238 -0.12703717 -5.500535 6.2642794 11.962549 14.952495 21.443682 6.950637 -17.141989 -2.0259278 8.265204 -27.139414 16.4907 21.669676 2.9490132 13.9272 20.724121 -10.255223 -9.923197 11.121635 17.130625 -4.03519 8.610045 6.8740115 27.103937 1.6517428 -13.042195 0.55067897 -1.2138377 9.344089 24.156977 -29.154327 -8.000325 23.461454 -16.66308 4.5073295 8.8658695 1.7647314 -15.197959 4.635379 -10.005576 8.496402 14.546454 23.0334 29.675571 -3.3008122 -20.380518 2.774403 -13.7450075 -13.689872 14.448268 0.19533077 16.88107 15.991978 -11.756351 14.073481 10.5905905 17.8369 -1.1302552 0.41994733 -6.235427 -2.3394718 28.765057 11.369425 -20.60517 -23.523224 1.4216312 1.9501332 -10.338789 3.4249153 13.800874 8.471713 -1.6914124 2.0217211 10.212595 14.889899 5.192796 25.496883 -3.6865284 -1.1905817 -1.395324 2.3751645 3.9213428 12.340705 6.3256006 2.6832457 -15.132966 -2.8706326 8.315213 9.725542 5.4192424 -11.812291 1.2027372 0.7924613 0.5462036 5.2598686 -7.048858 -2.7379398 8.202613 -15.341921 -1.9298007 0.6869647 -12.905531 -1.7187585 20.755337 -6.3375416 -7.527822 9.769639 -9.844766 11.033262 -34.147705 2.2012777 -10.415386 3.0974073 -11.682153 12.445235 2.3675804 6.60525 -11.078271 -10.54154 2.2832558 0.97337765 23.9013 0.41714126 -10.509952 0.66603935 -0.20355995 -4.473118 7.0788646 -6.6483746 9.907594 4.848366 3.0570056 -5.161707 -5.6030903 13.5935335 11.455851 -0.95646834 -1.952755 1.3706468 3.2047489 -4.83314 10.296923 -17.09274 -11.893257 -5.761453 3.5690553 -11.341809 0.9874885 -8.930648 13.257581 -1.9954164 0.99419415 -11.377568 14.185879 -8.355355 -8.274264 -5.073057 3.6962914 1.4544888 6.969574 24.225813 -8.729976 -13.735731 13.437605 -5.4517198 -6.7497125 -3.7280037 -7.261077 -4.291569 17.614925 4.955999 4.072882 -4.110115 12.261376 7.59729 16.551132 2.533618 14.19749 -3.1749477 8.111846 -15.8527565 6.4808774 -0.6720828 8.940994 11.839402	1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol is a dipalmitoyl phosphatidylglycerol in which the stereocentre of the acylated glycerol portion has R-configuration. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol(1-).
9380	-0.9606033 0.41133493 -0.9502405 -0.37307048 1.0978464 1.3745075 -0.5590702 0.29911253 -1.3130864 -0.068513304 0.51065135 -0.1650929 0.19916311 -0.4455432 0.6509853 -0.1629535 0.78776234 -0.88007975 -1.762551 1.6284323 -0.77277917 -1.6309247 -1.2907834 -0.4749825 -0.75828683 0.43481672 0.83734834 0.23745753 -0.3316179 -2.7711911 1.5147072 -0.5975649 0.34994784 2.5775359 0.8222512 1.0674473 -0.0152055845 1.9367464 -0.05421765 -0.49791008 -0.6778021 0.97294116 -1.1001164 0.12842761 0.102786615 -0.53793246 1.0288002 -0.61191314 0.6084424 2.0391884 0.47277316 -0.5299601 0.9419663 -0.24827343 1.0487573 0.44159245 1.5671315 1.6235528 -1.1535343 -1.0538367 0.71485865 0.24558729 2.9610317 1.512427 -0.5554942 0.38213 0.65159446 0.95874107 -1.0155442 0.22691655 -0.26135045 0.82168365 -2.5913904 0.42656612 -0.75308406 0.14368318 -0.8430292 -0.1133554 1.1558648 1.9784398 -1.6614081 0.2594266 -1.4675697 2.4316607 0.5451485 -2.0227928 -0.07852051 -0.7400089 2.0437105 1.0359114 -1.0877814 0.32378104 -0.48314786 1.9913778 0.4142231 1.0321329 -0.13588697 -0.056470275 0.6008468 0.5128238 0.7182524 -0.583716 -0.90853083 -0.040909596 0.58986914 -0.3233416 -0.17542651 -0.87060463 -0.2144482 1.1692661 -1.4441209 -0.9725957 -1.4064473 -0.086373106 1.2093877 -1.7198207 0.7489588 1.2409753 -0.8733002 1.0680007 -0.011071786 0.12938115 0.30304056 0.3404178 0.98459005 -0.93057084 2.2905931 0.20912357 -0.19278228 2.5948405 0.74369663 -0.02810403 -1.4965968 2.4305205 0.08247429 -0.9152677 -1.3554815 -0.82741797 2.0490515 1.1188439 -0.6673245 -0.96342427 0.2619112 -0.14700876 0.31823343 -1.9517074 -0.8540487 1.47892 -2.5785444 0.38026932 -0.062789656 -0.30249172 -0.97705233 1.5690451 -0.19533254 -1.161581 1.589577 -0.07848706 0.43905085 -0.9730673 -1.1415645 -0.72826344 -2.4088082 -0.6879299 1.4098313 -0.1153342 1.314265 2.2805393 -0.8601056 -1.8841041 -0.4773509 0.39718065 1.5255787 0.38170427 0.1951091 -0.6162967 0.87950945 2.1069648 -2.227149 -1.5728693 0.472519 -0.90389967 0.5740064 0.5567586 1.2637801 0.013001695 -0.42692065 0.71994984 0.12918909 0.5951608 1.4214056 0.057018295 -0.6820626 0.08114637 0.33261868 -0.85862684 0.11047914 -0.15557969 0.84277344 -0.1846801 0.51586854 -1.4769721 1.171467 1.5415711 -1.166429 -0.50128174 0.44255 1.3220522 0.47762772 0.8570588 -0.27420506 1.2658013 0.37633204 -0.45985526 0.46514925 1.0533562 -0.6421088 1.0267227 -0.8484415 0.15228364 0.6835877 -1.506841 -0.5792214 -0.74867415 -0.8331543 -0.30275422 1.1120838 0.055045366 0.1071831 0.8901267 -1.4901912 0.6251918 -1.6329967 -0.48452514 0.61862075 1.1394248 -0.8277461 0.3124805 0.509622 -0.033165812 0.87169254 0.49852973 0.75427264 -0.6235291 0.15417367 -0.6352818 0.15487383 -0.3599628 -0.4459018 0.4471531 0.35314658 1.1351765 1.858928 1.0929447 -1.4364974 -0.49534008 1.0957271 -1.3104128 0.36534825 -0.30499956 0.37955678 0.042107463 -1.2587385 -0.9385456 -0.10628763 0.31053922 0.6215964 0.85956734 1.2651811 0.8784725 0.18863186 -0.71506506 0.66030955 0.1403306 1.4231111 -2.630896 0.44812107 0.8795028 0.5306034 0.8903092 -2.1695998 -1.190269 -0.077805884 1.6054727 2.2631168 -0.60341203 0.7098673 0.7026976 0.29830575 -0.81984365 1.7329302 -1.1011705 1.8535861 -0.992561 -0.786861 -2.0467153 -0.955335 0.58210397 0.15464443 0.7047615	1,2-dimethylhydrazine dihydrochloride is a hydrochloride resulting from the reaction of 1,2,dimethylhydrazine with 2 mol eq. of hydrogen chloride. It contains a 1,2-dimethylhydrazine(2+).
122164842	4.5413604 6.6331778 1.3961635 -4.6582317 -1.9753335 -7.5304856 -4.334175 3.0717452 -3.6673028 6.82439 6.7844467 -4.634684 0.68513054 2.191751 0.37358996 -1.6807488 5.5826087 1.8111959 -11.582622 4.197219 -4.5652447 -7.9141617 -3.2536933 -9.11873 -5.4713697 6.714445 4.5315967 11.544078 -1.9681857 -5.9833717 -1.4335748 -5.808527 -0.58581626 7.14008 11.982735 3.8708754 -0.85492367 8.989611 -1.772001 4.6451902 -3.2863476 -4.426093 2.4260254 -0.44978112 -7.3660736 1.23312 -0.44973513 2.1244147 -1.8873259 5.830281 7.2345886 0.69062257 6.8220015 3.9939156 4.456479 -2.8567722 -0.028979719 1.3757815 -0.3399971 -2.7709596 1.8804483 -6.710411 -0.19158828 10.143121 0.6281109 -2.047396 1.8759469 1.1453422 4.189385 -8.145514 2.3554103 2.7440252 -6.9822087 1.3338643 -0.4644301 -0.9796103 -6.2828903 7.247335 2.465316 1.7728547 -5.297795 -4.18888 1.0259823 6.5612473 2.6175578 -2.3767805 -0.01673875 0.5906398 7.6004314 -5.4910827 1.975827 4.197994 5.00378 -0.111696504 -2.6451178 0.35461134 0.87155306 -0.57861984 0.5905017 -0.68447727 4.568946 -0.30605197 -6.1399074 -2.5644054 -1.7365024 5.0364714 -1.9999602 -1.2339225 2.5750215 7.11242 -5.648881 0.44784018 -6.186348 -2.7784753 3.6516857 -2.2851226 -2.698798 5.7501802 6.0410266 6.7318583 9.893292 0.2666266 -1.8987219 -1.5580345 5.8664436 -14.711975 8.388079 9.2154045 -5.3487997 7.402624 7.285802 -3.5537229 -7.726207 4.291337 9.11171 -0.65286833 4.4643254 0.7239571 11.9667 5.6889253 -2.11198 0.69892305 1.2046876 6.151637 8.995598 -10.891599 -4.720187 9.511499 -7.0399413 1.2846373 1.1415657 0.8892732 -9.667136 0.6018234 -1.7106978 1.2007005 6.4260497 7.782521 12.926491 -4.770465 -14.336261 3.4711597 -2.7978005 -5.3917656 3.698057 -2.136101 7.50637 9.36587 -7.2428017 3.689961 1.2804104 8.073846 0.6958212 2.4720428 -0.9021618 0.3555145 10.220041 6.177569 -4.917519 -3.9251597 2.0511482 0.99369967 -7.820017 1.6540275 5.6798234 0.65305054 -2.943099 -2.7412024 2.3175597 5.7618165 4.9158144 10.367987 0.97204083 -1.5168935 -0.23838548 6.1287756 5.5750756 4.3505864 4.181124 2.4648542 -1.0467303 -0.018733406 4.078226 4.1104345 2.540086 -3.7645307 1.0197197 -2.8423305 1.8210249 0.69895506 -0.60355407 1.496721 2.9009922 -7.7347226 3.324348 -0.6055772 -2.513526 -6.0211678 3.636318 -3.528381 -0.68275714 4.645792 -5.2740173 5.857332 -11.588886 0.38075602 -6.1538625 1.5478889 -3.6919296 2.8196607 3.9407442 0.48593467 -1.7338676 -2.7552972 0.4471442 0.12723549 9.850012 -2.3544252 -5.3643236 -4.6175747 -1.8149724 -1.7247792 -0.12202077 -1.5182146 3.241105 1.6455445 -1.1585672 0.36499497 -3.4557097 3.921751 7.9964423 1.4422729 -3.5846217 2.9957793 3.615386 -1.3704667 8.43471 -5.65099 -7.121673 -3.6300805 1.1676856 -5.499903 -2.3226082 -2.932633 1.2182353 1.7122593 5.3287277 -4.2106586 7.576243 -2.7518244 -4.820469 -0.17801334 3.0148218 2.2333915 2.0041144 8.905839 -0.671336 -2.9659343 2.9225292 -3.7105358 -5.752791 2.2795033 -1.3873521 -1.4064269 5.181505 0.43104675 -1.2275921 -3.631158 6.856936 4.4127707 4.8884172 -0.7461932 8.043101 -0.8489314 1.272837 -7.3892527 3.514716 -0.3675773 4.60607 4.4666195	15-oxoprostaglandin F2alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 15-oxoprostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-oxoprostaglandin F2alpha.
14978	-0.5408176 7.5414696 -0.06659654 -2.1039886 2.7897196 -13.412836 -5.647808 5.0373936 6.787524 4.726427 2.766711 -9.76909 -4.069832 7.467143 3.7955704 -2.3624759 3.9605649 -3.4278982 -17.50097 5.953601 -4.7558146 -6.4883885 -8.693296 -4.3115406 -3.7455769 -0.14165209 -1.535476 5.0635667 0.034448624 -7.288405 2.0809033 0.7098221 3.2250638 4.200818 9.028681 0.3093167 -0.35970935 6.053848 3.4981112 -1.079045 -6.3659096 1.8345134 -1.4176439 -1.9295444 -4.7458553 -0.27693695 1.331776 1.9043363 -0.053121764 7.8870697 5.6253304 -2.5005236 4.1000595 3.320184 4.3877516 -1.8276768 -2.2426994 -2.3138788 -3.8785386 -4.489294 0.62935716 -3.194079 2.2996101 1.3722245 -5.4653807 0.5744797 1.4189868 3.9594579 -1.5892 1.7936605 1.2746385 1.4993567 -6.6375747 0.4981851 -2.1682122 -0.8078338 -7.333653 6.7604785 3.4358015 5.431367 -2.410337 -5.129948 -0.79105186 5.186387 0.6880094 -0.28253666 5.7650423 1.1825037 4.394675 -5.4030538 -2.2509048 -2.3859496 0.14543758 -0.08757782 -1.5918298 -1.8444364 3.6914313 0.121069536 -2.2636933 -1.5161066 2.1233714 -1.0700953 -8.4399395 0.816019 5.9612055 -0.039964184 3.5274527 -0.22282201 1.0894171 3.7824655 -4.3436875 1.7065464 -0.39619082 -2.8651595 11.168932 -4.637368 1.2257272 2.5750873 8.243262 7.186346 7.024202 -1.5232036 -10.870728 -0.4386158 5.316224 -7.785411 12.5132675 5.2228527 -3.8104763 5.3850374 3.6568184 2.6648254 -8.462289 9.505695 14.341953 2.38879 2.1566572 -2.4580958 9.801571 10.0478325 -0.23042434 -2.8031209 3.1400025 4.7246623 12.444512 -4.5627537 -4.472105 10.665416 -10.884721 1.187729 8.525654 -0.0543454 -11.751877 0.91165155 -2.4640837 1.7842638 10.849798 5.927576 8.37797 -5.3912935 -5.862671 -1.7433391 -7.5807896 -3.2960145 3.9875064 -6.993076 17.883184 4.212038 -3.7088706 -1.9220277 1.6357383 0.11490962 8.920508 -4.199098 2.3275838 -0.73571223 4.737086 2.1041856 1.1398727 1.1413065 -1.0530573 -1.279898 -2.7014503 -3.8064287 6.085987 -3.2612786 -1.6830378 -2.6467972 0.5431457 -1.9136686 10.043102 0.10524723 -1.138917 1.2284039 -5.1052666 3.1746922 -1.3400806 -2.7761242 0.21728252 -0.7921358 1.6957896 -4.8359256 2.7169623 6.74443 2.1168237 1.0340389 1.738388 -3.842763 4.8955364 5.926317 0.83934784 4.3776326 -1.2119349 4.115516 0.61743057 6.647262 1.2368256 4.65157 0.4426941 -4.1558046 -0.5015403 -10.391863 -4.0059366 2.7353172 -5.4205995 -5.105508 -1.7944272 -4.4827313 2.846726 -3.0426965 -0.33139318 4.8590484 -0.721696 0.6795899 -1.8672147 2.2498543 6.4395137 -0.2028166 -1.9768893 -2.5615523 0.45041323 -4.9796076 -5.0146346 0.8721304 3.3782172 -1.3057343 2.4998612 -2.1513014 -1.4995321 -1.8704652 5.03949 3.5956967 0.8926082 1.4976307 1.2573493 6.3961964 0.2967252 -11.31007 -1.9466828 -3.1496317 -3.5652046 -4.328263 -0.21699011 2.7216926 -0.86734504 -1.9272094 1.8766892 3.6938546 1.9526348 1.3943415 1.0601807 2.282291 3.3524985 2.9744232 10.783622 2.277972 3.399239 -2.1756718 -0.18318003 1.7629343 -0.08059098 -4.290082 -0.032449946 -0.39431778 3.6108875 -7.935068 -1.2550021 -3.569625 4.182258 -2.6833797 3.9021478 -1.8166585 8.802741 -2.464198 1.6039206 -7.6686373 0.5961839 1.2043829 1.6943817 3.396573	Sangivamycin is a nucleoside analogue that is adenosine in which the nitrogen at position 7 is replaced by a carbamoyl-substituted carbon. It is a potent inhibitor of protein kinase C. It has a role as a protein kinase inhibitor. It derives from an adenosine.
44229302	2.9520497 7.428456 -1.9526117 -3.3467598 1.7386756 -0.7405181 -9.286393 3.8404634 -7.855337 5.650318 7.637247 -7.2671185 0.1443964 7.103456 0.74826187 -3.02945 4.2032166 1.802191 -6.915053 2.8829932 -5.053933 1.2507894 -3.2829304 -7.792024 -1.5850756 1.6160613 -0.97180635 6.9982886 -1.6940236 -4.6571693 1.250146 0.39033958 -1.3798566 6.377023 4.0290976 1.1808113 0.9011115 5.351364 1.2201618 -2.1207023 -3.0430398 -1.7401589 1.3688662 -2.4855149 -2.981783 0.7414638 5.185353 -4.5709987 -0.23835248 2.0045507 5.1369987 -0.3397947 2.3031511 2.95371 -1.8490604 -0.84381044 -0.057468697 -3.1559336 -5.6127443 -1.3019942 0.38770366 -2.340223 0.101153724 6.9996367 0.8209622 1.1109518 -2.4808788 -0.8147118 -0.687321 1.5036998 -1.893764 -1.2781708 -4.1154485 -0.12179634 -1.1923912 0.6292186 0.691617 8.853854 6.6166925 4.1734614 -2.1805596 -3.5424805 1.0983396 4.144184 -0.14837009 -1.5551357 2.576232 0.16960284 9.768818 -4.7380533 -0.6193996 -2.9051723 -1.6466539 -0.41084003 -2.0074744 4.56067 -2.9587889 -1.1150682 -0.257833 3.1715255 -1.7378561 -5.042782 -5.184803 -0.4584039 0.45931113 2.8536346 1.3386126 -2.0601375 -1.6130538 5.1815605 -3.985213 -1.4284863 -5.8841434 -4.0784354 7.867882 -4.2198353 0.70030624 4.25745 3.544871 7.1885104 4.057994 -0.32165146 -6.288644 -0.60660774 8.1645775 -8.01089 9.287765 5.608803 2.191641 5.318969 6.9642663 -1.1187841 -11.975248 6.083624 9.077932 2.8827677 0.99681854 -2.497004 3.746687 4.2430463 -4.3558893 -0.597023 -0.06614663 4.5373516 4.595601 -3.103678 -3.6650786 5.738661 -5.473468 3.0629685 4.581956 -2.2266972 -8.776267 1.59519 -3.610514 -2.8465 2.892013 1.3915951 5.1201077 -6.504852 -2.5458446 -1.7717783 -9.7527485 -3.971948 2.710709 -4.3637524 9.437689 5.8989115 -2.070122 0.9063004 0.14728004 -1.1776017 4.977987 0.1589249 2.032457 -1.6624106 2.6222723 1.6774073 -7.4927416 -0.9506984 5.369494 0.2986544 -3.7692964 1.3679905 5.880532 -0.962548 -2.7740781 4.3616495 -2.263714 1.3953545 7.740328 0.71022534 -0.90005946 -0.9902699 -2.8435547 -1.7720937 0.00493899 -0.7407588 0.008683477 1.2396017 5.810325 -5.744765 0.55658394 2.5717225 1.6704342 2.8755367 2.0545113 -0.8340958 2.9439147 4.805876 -1.8801682 5.154741 5.697638 3.058526 6.507887 2.3977766 -0.81462914 -1.1595314 -2.7141633 -0.6486464 2.2758327 -9.52882 -5.0014143 -3.3001394 -8.86703 -1.4166884 3.4413195 -5.237158 0.9094906 -2.028543 -1.3335443 3.0493755 1.2749525 -3.262629 0.65623605 4.3958583 0.3269589 0.1765703 2.082342 -0.20866506 0.15721232 -5.8250933 -3.47621 -0.31092528 -3.0779 -0.8382746 5.0041213 1.5379183 -4.897369 2.820938 5.7731953 2.4572313 6.702515 0.55036426 -3.0707889 0.011140585 4.2579484 -5.5207634 -0.64936006 -8.184468 -0.37744942 -0.30049548 -6.4627633 3.891564 -2.8192074 1.4972541 -3.4826894 -1.847081 4.8077335 6.3593245 0.62761825 -1.2320762 2.56738 4.881983 10.408117 -4.4742813 -0.77756333 -0.57032603 -0.25379044 -3.711674 -6.335452 -6.1237445 -3.7318676 3.6803637 2.989141 -0.21874335 5.1664796 -4.492789 1.7167547 -1.0730135 1.1527566 0.9850372 6.7874646 -2.528563 2.7177365 -6.938037 2.158217 2.1922188 -1.4845148 2.8058255	N,N-dipropyl-2-(pyrrolidin-1-yl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted by a pyrrolidin-1-yl group and a dipropylnitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, a member of pyrrolidines and a tertiary amino compound.
52922072	1.6992786 5.093609 0.84080154 -9.247126 1.0054542 -6.9648085 -3.0334663 6.7890487 -6.721694 4.617791 5.9554386 -9.697203 2.3000135 -4.743244 -2.2920055 -6.625273 0.50459135 4.30133 -10.667665 0.6834802 -5.658467 -5.336615 -1.0975822 -13.2301 -2.8981998 7.7228193 2.9085329 8.861581 -6.7102933 -8.491239 -0.012202833 -6.1938095 0.042947844 8.495365 7.749733 6.591956 -5.0252104 12.829226 -0.43186754 10.283485 -2.446909 -7.7440395 -1.0738919 -2.4607677 -13.156623 1.0651501 -2.9687316 4.446058 -2.8827693 7.5226398 7.1363173 4.4884987 5.8291836 7.1857343 5.298142 -5.9267273 1.8249251 -0.91560006 0.7871445 -4.3592834 -0.5473771 -9.850198 2.7618294 11.563215 1.9850991 2.9546847 2.164813 0.28963795 3.7306569 -2.2797637 1.9187802 0.7936312 -7.418238 4.0137362 -3.4602435 -0.085528135 -2.5750492 4.614216 2.2910311 4.037777 -8.466034 -3.6994114 -1.5292048 9.327882 4.0928173 -1.5926734 1.130858 4.1204867 11.175819 -5.0386944 1.5976459 6.4214435 5.096816 1.3927044 -0.54234254 -0.91841185 1.4921808 -1.0796825 2.0153022 6.16453 4.974895 4.421085 -6.6303964 -2.3909132 -7.249367 3.6936574 0.17898962 0.62127453 3.1914535 9.524852 -6.1460724 3.4648154 -9.873337 -1.0379522 0.47903946 -1.2501993 -0.43769583 5.8274527 5.6967506 10.941881 10.968376 2.3605385 -4.7443886 -0.6955589 4.844037 -15.129166 9.911371 13.487971 -0.36133435 6.997916 13.7500725 -5.9702773 -5.456054 6.197042 7.9952736 -3.7440343 2.2527294 2.1005723 17.033642 0.42281988 -5.3403325 -0.10557765 1.777395 7.0970464 12.012269 -16.76038 -5.5514536 10.840277 -10.185035 0.9357057 2.187592 -0.9769284 -8.456142 3.1982212 -4.0147696 2.383477 7.7199655 9.860676 15.865653 -2.5569177 -13.922402 2.8213246 -5.1434793 -8.568523 7.508993 -2.3459256 8.134704 10.334875 -6.7913475 5.9472394 1.8367364 8.837984 0.020880595 2.322833 -1.7359337 -2.0991616 15.469337 7.6987157 -13.525201 -14.655579 3.8803089 0.009623934 -6.372045 2.985436 8.89035 5.6607327 -4.017918 0.5086524 5.891453 9.884926 5.77425 13.92374 -1.0758208 -3.0071597 -2.1295707 2.5382624 3.5516152 7.569178 5.7713223 0.95945054 -7.970164 -1.625423 3.3449316 4.711632 0.025103271 -7.99374 3.0209367 1.5346483 2.594409 2.3849235 -3.3539083 1.0215197 5.1321464 -9.51775 3.9746659 -1.2423171 -8.483968 -3.5985239 9.347968 -2.7333875 -2.6726813 7.883649 -7.7822213 5.705018 -19.40926 3.5211487 -5.868379 0.778506 -8.594577 7.8104434 0.59650505 1.6709819 -8.302493 -5.46208 1.8241023 2.7585883 12.170408 -1.0281612 -4.236007 -0.35646644 -0.12914994 -1.3103304 1.5444252 -1.9622252 2.0713763 0.5466125 2.0350523 -1.9227749 -5.224974 8.751605 9.523066 -0.41940385 -2.6068532 4.0608416 0.75947446 -1.9812979 9.9142065 -7.0589232 -5.4053283 -5.9289107 2.4760337 -8.383044 -1.943883 -3.1564739 5.294407 0.9626799 3.0470033 -3.385321 9.582058 -4.789847 -6.5770226 -2.5103738 3.461469 4.7141376 1.6772139 9.486422 -4.008876 -2.3157334 4.9078107 -4.9974523 -7.6545253 1.0589736 -1.683024 -2.1073833 9.449008 3.7489367 1.6267804 -1.3799644 7.2077093 4.3829107 11.40815 0.4002807 6.1540246 -0.9570037 2.350296 -7.556241 6.5016828 0.4028511 5.22712 5.7890325	N-oleoyl-L-glutamine is an L-glutamine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamine. It is a L-glutamine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-glutaminate.
122198221	-2.641901 1.0238526 0.9538652 -1.9059044 1.8365132 -6.175781 -4.6296067 1.9720371 -0.9304205 2.5082712 6.594993 -5.429867 0.0053819343 6.4350686 4.224008 -3.4376285 -0.7964457 0.7895292 -7.3900657 3.97448 -4.9994264 -1.852034 -0.95459986 -5.5038466 -0.41373593 0.098071575 -0.6261636 5.624658 -4.412358 -0.48736215 -0.7274692 -2.8497548 0.7354012 3.0540433 0.5156079 3.0454578 -0.55764574 3.65016 -0.096990205 -1.6664289 -0.70714974 -0.9670745 0.42841446 -1.6618657 -0.965498 -2.928067 5.924062 -3.4518852 -1.280825 4.583275 4.963002 -0.30979726 4.524765 3.6432042 -0.99919546 0.21657258 -2.943516 -2.14832 -3.4832006 -1.2261981 -1.0380844 -0.8990379 -2.4157646 1.7022791 -0.8102218 -0.166845 0.11475401 -0.7980921 2.0774617 1.2006865 1.2449249 -0.53556275 -0.18652017 0.9513733 -2.7300715 -1.9399648 -5.8345437 6.717305 4.905292 6.4024816 0.17898674 -3.575872 -0.12529927 0.105494164 -0.017911777 -1.2161882 -1.2230147 0.59115314 6.219365 0.21995524 -0.9598544 -1.0750482 -1.1444424 0.015352547 0.22699225 0.6183871 4.0724783 -0.87354064 -1.8884192 0.8195238 -1.9767885 -1.0462571 -4.723968 -1.3399311 1.1891377 1.5572876 0.87994665 -6.5191455 2.8545315 1.5185431 -5.842244 -1.7533062 -2.571453 -0.81408346 5.3864756 -0.3636611 2.6533997 -0.26025185 0.53172004 4.54874 5.5127225 -0.3613736 -5.0175767 -3.1742127 4.8914056 -6.5290895 5.2281938 2.5697415 -0.40894067 1.3145981 3.320899 -0.41442144 -2.9867184 1.834865 3.5374465 2.3840241 2.470942 -2.2435815 3.4563475 3.4899337 -4.348529 -0.103392765 -0.46802747 1.3153129 7.56975 -3.7607672 -0.7401746 2.6686356 -2.921968 1.9829104 5.631903 -1.9140798 -5.054873 -1.7477217 -0.6304778 3.1130607 3.773579 0.14496733 2.6307664 -2.1666553 -3.27437 0.6783965 -3.0527127 -0.20036775 5.5729637 -3.3459353 4.480719 2.4094858 -3.908954 0.100749075 3.9098556 2.3271627 3.340188 -1.6248628 1.7560076 -1.4183 5.466394 3.1427515 -3.4245207 -2.52097 3.533116 3.3190455 -3.4639332 -1.4962002 2.9423144 0.11800951 -2.5662572 2.1751645 1.6490623 2.2550375 3.8519192 2.4996605 0.6468533 0.56122696 -4.195518 -1.1647663 1.288789 0.23065412 0.8898656 -0.57296693 -2.3295946 -5.5219626 3.6994631 3.5755975 0.7068505 0.96482056 -1.5527905 0.5643077 3.0472372 4.5292296 -3.9577613 2.1815836 -0.39811808 -0.7802912 1.6331707 -0.1932123 -1.706296 1.038272 -0.12657633 -1.7531377 0.76279855 -3.544934 -4.8747888 0.89864963 -3.9900753 -2.5709908 3.6869664 -0.010196418 -0.14268938 -0.9845554 0.1114347 7.227856 0.18020248 -1.0955925 -0.0905762 0.15197483 1.8834155 0.5428051 -0.85852534 0.9027775 1.7230669 -2.2777433 -0.44292504 -1.3738136 0.5512872 -0.79324126 3.1395059 -0.79611117 -3.0174854 1.5916649 -0.32076323 3.4978592 3.9989579 -0.0060094967 -3.648425 -1.3997254 0.7228966 -5.7093115 1.4299595 -3.1534805 0.67836034 -2.5925822 -0.7200638 2.0004916 -1.9116278 -1.4689392 -1.796977 2.1342254 1.0976484 4.5839124 0.46554708 -1.9744937 0.91931015 6.081197 8.492354 -2.5314786 3.009789 1.2396086 2.417084 -1.3226516 -5.139334 -5.2970414 -6.6825433 4.0761724 7.6017346 -3.6306293 4.6588078 -0.6909003 5.816215 0.34664685 4.443602 0.1323373 5.564845 -2.6908252 1.7061502 -2.8540854 -1.3781152 -1.1838279 3.149531 3.6946495	3-methoxytyramine sulfate zwitterion is a zwitterion obtained by transfer of a proton from the sulfate to the amino group of 3-methoxytyramine sulfate; major species at pH 7.3. It is a tautomer of a 3-methoxytyramine sulfate.
131953095	7.046369 8.306221 2.855628 -7.5467544 -7.866801 -13.913787 -5.311178 0.45680076 0.3083099 8.906015 13.390727 -7.80756 1.5436817 8.777904 5.1751394 -7.2695723 9.810327 -4.3535323 -17.624073 7.834505 -4.0021496 -13.81131 -8.17909 -8.755941 -11.314168 2.783207 7.791236 17.500683 -2.0620563 -10.654003 -1.7504482 -0.5136208 -0.27220127 8.706382 18.99238 3.7301047 1.0470266 5.6601906 2.2170124 3.658455 -4.628348 2.5262508 4.5139666 -4.366478 -0.8585778 4.103078 -0.26276714 -0.89179075 -2.106819 6.637987 11.77793 -3.3004303 4.4911447 4.323152 7.343351 3.3747416 -3.877459 5.64676 -1.9181602 -1.799524 6.3244076 -3.5763714 -2.9554787 9.816393 -5.667815 2.5906847 4.293822 4.6039705 3.9543989 -10.222021 5.509012 3.5406113 -14.783109 -2.2831278 -3.8998535 -6.954053 -14.758283 11.459918 5.3372264 6.7325025 -7.336821 -6.646181 -3.1378927 8.782601 3.3697245 -3.5880725 -2.4257188 -2.6316433 8.281576 -3.3591862 0.11298839 -0.36233813 1.7503214 4.7672105 -3.1163344 0.9993741 4.996303 1.2267472 -4.0716977 -2.4281933 8.955648 -10.014829 -10.45108 -1.2648368 2.7840896 6.204266 -3.5702834 -5.8064947 1.8212303 4.4421234 -5.804189 5.5519896 -5.5237174 -7.3431644 9.6273 -8.630264 -3.0977485 5.8204246 8.51019 11.938475 10.261695 -1.2643528 1.3830234 -3.6188438 7.823678 -19.297607 14.385101 6.829245 -7.3807063 8.126444 1.6529648 -1.1310668 -14.914953 9.082917 14.71277 3.2033503 3.879647 -2.8462794 17.730206 13.631422 -4.417137 -0.045781523 1.0161365 6.0994744 13.38664 -17.252268 -8.627822 11.233577 -6.5476413 -2.2436075 -2.4848683 0.9808546 -11.646282 3.3343515 6.2148905 -2.2453704 6.3692775 8.109608 14.266462 -7.6763854 -14.453825 7.032691 -2.1787128 -4.9104533 2.4749272 -1.6463687 15.147707 11.849129 -10.34718 -1.2820642 3.0665886 13.639647 2.2316723 3.8567002 -4.671604 -0.2187036 8.166012 10.108864 -1.1455317 -0.80884516 -1.7588054 0.78717047 -13.020242 -1.5941477 -0.35019982 -4.072662 -8.380666 -0.5598459 -0.6296678 0.38843888 8.612309 9.556969 5.2311926 -0.13301077 3.7667363 6.092172 10.563414 -3.4980345 4.195789 3.3433697 2.2729619 1.7754357 3.7901561 11.282456 -0.40159214 -1.2818233 4.678894 -2.762771 5.7265 3.6657746 -1.1844279 2.5580676 -0.44886297 -4.4851575 4.990731 0.4140897 -0.33559203 -4.722929 3.0549943 0.48992664 2.5852702 1.6999288 -7.5224104 4.9089227 -6.169086 -2.7748923 -2.1586266 1.7961125 2.2217438 5.1168604 0.90072477 6.7947216 1.9285148 -4.4371524 0.8963874 -2.0091672 3.5168536 -5.774469 -8.425345 -9.601077 -3.233944 -0.479535 -3.8509843 -2.5080104 0.8683101 2.6849174 -1.0303684 2.29267 -5.4736505 0.0041276813 3.7725801 3.8383384 -3.7718441 3.609987 2.9779294 3.9733286 6.357596 -7.789446 -1.7820286 -2.9334507 -4.119128 -5.763895 -4.656908 -1.3968014 -4.9888086 3.660263 7.8069158 3.5597706 8.461476 -2.60063 -2.1253319 -2.4849188 4.0293264 8.476345 3.6251342 6.5196943 1.1044436 2.9136882 2.5354822 -0.33841366 -10.52344 3.9497442 -2.518864 -0.7002824 4.262096 -3.497992 -4.7633786 -1.1210263 9.731077 6.984324 7.7300262 0.13222641 10.729401 0.49933243 -2.1374874 -12.595716 -1.005624 -0.4175529 7.3407855 5.379566	4-(beta-D-glucopyranuronosyloxy)retinoate(2-) is a retinoid glucosiduronic acid anion obtained by deprotonation of the carboxy groups of 4-(beta-D-glucopyranuronosyloxy)retinoic acid; major species at pH 7.3. It is a conjugate base of a 4-(beta-D-glucopyranuronosyloxy)retinoic acid.
12895793	5.7551284 8.337366 -0.47992948 -5.0028186 -5.977024 -14.881493 -6.302739 -1.1936923 5.61282 12.480701 5.2871075 -10.299451 -4.9627495 15.564594 4.1590486 -0.18259832 11.166233 -8.094787 -18.13709 11.501668 -12.620425 -14.594584 -15.985213 -5.1507616 -15.343528 3.672808 2.1713665 21.12475 -0.6883752 -8.4151745 2.5460265 1.5533617 -2.382756 9.713409 20.374256 -0.26729947 -4.961701 8.214706 -6.8418927 1.4337463 -9.442092 2.154511 11.637664 0.49187282 -2.9867964 -4.9527774 3.8738043 0.4889391 -2.5514956 15.580326 9.97872 -6.095832 10.740572 -1.4828755 9.826814 6.306468 1.1733667 10.874642 -2.286089 -0.82081985 7.312624 -12.994393 -3.0477817 15.344886 -6.0935726 -1.443245 4.404774 5.775452 3.2531223 -7.4547615 -4.8002253 7.4878654 -10.309635 -0.1143306 3.91035 -9.170919 -10.6625 15.110876 3.347454 6.6137233 -7.652881 -3.2727969 -2.6909306 9.79212 5.980517 -9.11908 9.465833 -3.0514245 18.32735 -7.259372 2.783867 -1.9231492 -2.9690325 3.8535004 -3.206088 4.3713417 1.1693634 3.1346936 -4.517589 -1.734283 4.7296615 -10.2111 -14.885298 0.25118795 7.622206 6.1537876 -10.021622 -7.026989 -5.090049 9.932632 -12.089758 3.2700832 4.7837744 -0.19873157 10.684741 -9.83523 -2.6343262 1.4378966 10.538293 11.94616 8.72079 5.1079516 -7.977629 -3.3944023 9.126825 -20.91883 16.88876 8.98207 -10.763586 10.755471 6.7648063 1.6465638 -15.364588 7.8594456 16.283873 3.7767432 7.1379137 3.8200483 16.295778 11.632995 -12.510897 1.6338598 2.2713852 7.68951 9.968977 -11.897711 -8.903651 11.202571 -12.0812435 2.9546766 -1.3388977 -2.470359 -11.488075 5.491049 6.708478 -0.94251376 11.911607 10.835427 14.694807 -5.261233 -14.542717 3.4068565 -9.242153 -7.4125915 -10.59671 -3.0923345 18.869131 4.8902636 -8.004254 -1.7629043 1.1549073 9.1154 3.027944 1.586277 -4.2578835 -3.8874097 5.9105783 14.83121 -5.402413 -1.0509017 -5.2766604 9.352773 -10.112864 -0.8841536 8.248765 -0.9199991 -1.2396002 -3.225464 5.020241 5.403655 10.254335 11.709565 6.050588 -4.746233 2.2645302 3.9401498 8.268284 2.3088858 4.436441 5.34495 4.217252 -0.5618253 11.067246 14.187529 6.3077307 5.08351 2.2354784 -0.54729766 2.3031914 9.649799 0.7368542 -4.0092688 -11.0415945 -8.774214 -1.4318938 6.784305 0.28154466 -4.3524475 2.4764636 -2.084693 3.9650936 -5.8268986 -4.7592163 5.307029 -3.4817 -10.7706 -8.930503 3.6334496 0.30727822 10.332415 0.10717708 0.24849805 6.894344 -2.9072895 4.292372 3.7376175 10.115844 0.49366522 -5.0918818 -11.634416 -8.322733 -1.3090196 -2.1614387 0.3713988 -1.5943872 2.0264363 -1.6215652 1.841007 -3.897681 -6.6779265 4.7320633 3.4790525 -4.977145 4.9841957 3.7955163 11.45 7.002271 -10.746036 -1.4099549 5.5512233 -9.597401 0.19350551 -4.0519295 -0.81215614 -4.72849 -4.0403833 5.8070283 -1.4611591 9.369564 -2.3244052 -3.544281 -2.471158 -4.731371 7.5344605 15.085458 2.881503 -0.8359991 -3.9537039 1.746816 -6.0123663 -11.294399 -4.3103623 -0.22411151 1.8781883 6.34915 -11.923395 -15.79644 -4.595311 15.880257 6.3132915 5.601047 -1.3779666 20.60126 -2.2156892 -3.2451086 -18.851702 -0.06648074 -4.2503977 4.7618012 7.081221	24-methylenecholesteryl beta-D-glucoside is a sterol 3-beta-D-glucoside having 24-methylenecholesterol as the sterol component. It is a sterol 3-beta-D-glucoside and a monosaccharide derivative. It derives from a 24-methylenecholesterol.
21593535	3.2692337 4.4331326 -1.8857529 -0.73496974 -3.3433692 -1.245842 -3.759956 -2.077876 -0.581584 4.240138 3.1702783 -4.82166 -1.553965 9.146175 0.18548904 1.4563531 6.702104 -2.5485868 -4.9733233 3.7557445 -4.553926 -4.2314935 -6.543077 -0.62163115 -5.7610793 1.6107128 -0.2189964 9.270569 0.76149344 -2.492634 2.2978432 0.2289765 -2.3019981 3.7926924 8.85111 -1.7626369 -0.78771555 1.9177634 -3.2565808 -0.066003636 -3.8803196 0.39644194 6.748587 -1.6953329 -1.6303086 -3.6179686 1.2384039 -0.9599768 -1.2807724 3.9026458 4.8018694 -2.2485352 1.4956293 0.28334767 1.6389015 4.6044154 0.64074785 5.1020417 -0.6629392 0.11897048 2.8833401 -5.137587 -1.3510303 8.437676 -0.86340564 -0.3765372 1.9330101 2.859884 1.3633788 -3.1578546 -2.190968 2.7664611 -3.6325753 -3.0270672 2.8853152 -2.723414 -1.4310458 8.415769 3.157534 3.9622538 -2.984012 -1.0278891 -0.3989078 5.7386246 2.301027 -4.0294147 3.0424287 -3.6646516 9.963945 -3.5227244 0.8091846 -1.1431144 -2.9642644 1.8868177 -2.5746007 4.2779274 -1.1503223 2.060365 -2.8375645 -0.59748274 2.5695758 -6.5262237 -5.0073633 0.6194928 3.5752218 2.400054 -3.811221 -3.2851863 -2.3003252 4.0106444 -3.019574 0.26819232 0.6611594 -0.07485945 4.418401 -4.1055665 -0.15252934 -0.94442195 4.480899 4.3377485 0.2028232 2.7078109 -3.0755558 -1.003653 4.1787825 -6.7260456 6.0211062 1.5177051 -1.4398727 4.538993 2.148894 0.5372591 -8.589923 2.121131 6.3904924 1.5428283 2.5491567 2.406388 6.2468305 3.8911703 -3.5972714 -0.37711808 0.13828687 3.1731415 0.6773094 -3.2374933 -3.9167442 3.8883226 -3.316437 0.008086875 -4.0971146 -0.72766054 -5.967253 3.7388222 3.6465194 -2.8021579 2.7342663 3.7042172 3.990509 -3.2530618 -2.3918905 1.3826013 -3.891884 -3.332853 -6.251236 -0.058262497 5.590002 1.8082343 -0.9830679 -2.1196694 -1.765207 3.3068106 0.32606512 0.26907274 -2.3831077 -2.761076 -0.7800332 4.7345614 -1.9141736 1.0981126 -1.4166856 3.0142646 -2.791766 0.048554704 4.080407 -1.9334015 -2.028689 0.663428 1.2816957 1.918764 5.0626774 3.8093724 3.0191061 -4.2067547 0.6079147 0.5778942 3.93563 0.058100007 2.2414665 2.8214188 2.536726 1.0702045 3.476059 5.0188866 1.8812578 1.42482 2.5170681 -1.3136965 0.6964641 3.2682683 2.1601067 -1.9908727 -3.4142647 -2.8189044 0.936868 1.6469773 0.6525576 -3.1046078 0.7692456 1.2499704 2.8338342 -3.2147763 -1.8887047 -0.12043828 -1.987561 -4.3912115 -2.5503943 0.0669235 -1.1413583 3.8055823 -0.25296777 -0.8798685 3.5211174 -1.8729156 2.847357 2.0322864 2.3670814 0.17402309 -0.2911439 -5.675572 -3.977707 -0.66976684 -1.9397459 0.8646419 -2.707017 -0.81052303 -0.48880485 1.8670505 -1.7507653 -3.3282828 1.9879187 1.6366174 -0.7130503 2.3689473 1.3423088 4.875395 2.8323772 -3.2698224 -0.0023486614 0.67835724 -5.1511374 2.3173692 -3.746327 -0.5939733 -4.397488 -1.6016256 1.7422739 -1.308347 3.2739217 0.6862272 -1.666579 -1.3838159 -3.090781 4.1585364 3.7894485 -1.9550704 -0.23085658 0.7473342 -1.4157752 -4.4993324 -7.7688837 -2.7916484 -2.5720956 1.6481471 0.95580554 -4.8586297 -7.223483 -1.8801982 4.7574778 2.0956178 0.93445224 -0.9831725 7.9656997 0.66227835 -2.922662 -8.335649 -0.055384934 -3.1151557 -1.0639095 4.587827	10-epi-juneol is a eudesmane sesquiterpenoid that is 4a-methyl-8-methylidene-decahydronaphthalene carrying additional hydroxy and isopropyl substituents at positions 1 and 2 respectively (the 1S,2S,4aS,8aS-diastereomer). It is a eudesmane sesquiterpenoid, a secondary alcohol and a homoallylic alcohol.
86289805	1.9801188 3.233541 1.962193 -6.907451 0.90165955 -4.9562097 -2.3717499 4.9928555 -5.1391916 4.028366 5.577361 -7.6267424 1.3879447 -2.5835865 -0.82318354 -3.4828527 -0.41911864 5.1480913 -8.518272 0.33552313 -4.1777635 -3.5605066 -0.19190225 -13.305579 -2.8772087 7.434972 1.4584345 9.403677 -5.4790053 -4.84689 0.5685835 -4.017855 -0.35119486 5.361059 7.711348 5.9591274 -4.3700266 12.846481 -2.0087404 6.5015717 -1.964475 -8.090589 -0.5592832 -1.3432115 -8.516024 0.9497153 -2.4483566 2.7804422 -1.0503665 5.777545 5.858092 3.573614 4.6359673 4.693644 3.4882152 -6.630141 0.29492316 0.29015812 1.5919663 -3.3777044 -1.579494 -8.714996 0.5168738 10.842208 4.6506658 0.32093307 -0.70705783 -0.33216438 3.1945722 -3.7577565 1.1401032 -1.598904 -3.963693 5.0174475 -2.3214557 -0.22391638 -1.8131452 6.5117826 2.0656052 1.6091292 -6.3934717 -2.1670258 0.3014668 6.448442 2.0571017 -0.50012934 0.71167654 2.1865013 10.487354 -5.3389688 2.0648763 5.2502995 6.300778 -0.94620043 0.2711572 -2.1425388 0.4742673 -0.91524017 3.0873003 7.0915647 5.0477505 3.8903403 -5.322207 -0.88495535 -7.3416057 5.302637 1.3436164 2.3157725 4.5250554 7.455044 -3.964665 5.4746532 -7.8472033 -3.087684 2.100135 -2.0164485 -2.3664706 4.9374533 5.137846 10.184963 10.910341 3.4411204 -5.0921464 -0.63080394 3.7092493 -13.238255 6.5462575 9.799365 -0.9680934 5.3636475 9.181538 -7.4440103 -4.332157 3.5189393 6.527282 -2.2028475 4.6713767 1.6835129 13.020612 0.26179472 -6.146248 1.9315563 1.1898406 4.53667 9.97698 -14.584672 -6.328102 10.473426 -7.4530296 1.0536458 2.8169792 -1.0441442 -5.5835137 2.806583 -4.1617475 4.0187106 5.1090207 9.090187 13.808685 -0.82963455 -9.366968 2.4205012 -4.208329 -6.4637012 6.9722185 1.4101863 5.7042413 9.67824 -3.7913544 6.226441 3.2436051 7.887441 -0.8305793 0.89040315 -2.5664897 -0.44700944 12.26779 4.28475 -11.204051 -10.759888 1.0793515 -0.20512676 -5.4863396 0.8047818 6.273434 4.178832 -2.2744093 -0.030433714 4.2301693 7.3882346 3.1766887 11.194678 -2.120262 0.059409916 -0.26037166 3.3664663 2.5039706 5.360833 5.510263 1.7817099 -6.2313156 -0.3422525 3.5444539 3.650303 1.5076922 -8.079612 1.3240997 -1.0380933 0.72899586 -0.52879447 -3.7026987 0.388046 5.2252455 -9.2007 1.6224144 -2.414653 -6.3031335 -2.188958 8.01712 -3.9663126 -3.0724442 6.369664 -5.810093 4.9505243 -15.689233 2.6406217 -5.3306065 1.186894 -4.8813314 7.1135483 0.012330458 2.1426446 -4.941964 -3.0542731 -0.59079075 -0.6762793 9.464127 -0.06544623 -5.205418 0.42333016 -1.7812192 -3.7717178 1.9960991 -2.2432292 2.9121094 3.9882936 1.6229523 -2.3082876 -4.216764 7.26152 6.35511 -0.8815681 -1.3107116 2.628976 1.4275017 -3.6770236 6.333668 -7.670743 -6.6722193 -4.532786 0.5268238 -6.059986 -1.0367007 -3.8010614 3.827732 0.12893239 3.4991322 -5.9780755 6.612268 -3.2766702 -5.5224657 -3.1787035 1.2997969 2.995876 0.038800802 11.288924 -3.908773 -3.8564086 5.753079 -4.4137797 -6.1764517 0.3879615 -2.46961 -3.0568106 6.8667803 3.1945124 1.3233083 -0.5160939 6.027245 6.524765 6.4726624 1.2984396 4.155736 0.17501178 2.879932 -5.853141 5.4604225 -0.5344095 4.9235835 5.2021317	(2E)-19-hydroxynonadec-2-enoic acid is an omega-hydroxy fatty acid that is 19-hydroxynonadecanoic acid which has been dehydrogenated to introduce a trans double bond at the 2-3 position. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.
152322	0.89363825 4.4644833 -1.6654226 -4.0075784 0.034528702 -7.4708743 -5.098267 2.3746662 -2.057895 0.93400574 2.7904007 -6.1186295 0.7828934 2.0515828 -0.5311892 -0.6391927 1.1798227 2.1962118 -5.5750875 5.1505275 -5.49111 -0.55906105 -5.364798 -4.693294 -2.2370076 1.692067 0.19770738 5.0355268 -3.8034303 -2.8836105 0.9266472 0.34131685 2.0893278 3.1780603 2.8734508 0.28278747 1.7591935 1.5062709 1.9268852 2.8105662 -3.8217583 -0.6256952 1.4973712 1.1457759 -4.5639567 0.055386662 1.6553885 -0.9801744 -1.6330338 1.3203504 2.8653152 0.60513425 0.21882895 1.2091678 0.5661022 0.09578046 0.47386348 -0.38721734 -3.6590674 -1.8893878 -0.77184206 -3.3828266 2.6654382 4.4954214 -4.274867 2.122111 -0.33665118 1.72188 0.65458727 1.2264774 -0.37206116 4.3788214 -3.8495812 -2.4746351 -1.6554284 -0.3964693 -3.546931 2.2321599 2.455648 6.6605425 -3.0493522 -2.2412038 0.2419661 5.5484037 2.3935294 -3.5896714 3.2539465 0.9886215 5.300046 -1.7970647 -1.7940589 -1.0483168 -2.8662891 2.5108607 -2.367076 2.554249 -1.9941375 0.23118174 -4.5842795 -0.9161021 0.5514718 -1.5159137 -4.8010545 -2.5268087 2.039197 -1.9267268 -1.08213 -2.9931765 -2.5020607 4.3131723 -0.82430834 -3.5917046 -1.2227966 1.1065322 4.691665 -4.1809783 3.1792502 3.318078 5.398999 4.6533656 0.69425404 -0.2400864 -5.3192005 0.43284687 4.2682495 -4.995198 8.007853 5.2656846 2.1538982 1.5750518 5.7990465 1.7371846 -7.0809274 4.68762 7.9239693 1.055032 1.0993365 -1.3145049 7.4647174 3.9515505 -0.23953919 -0.8843693 3.5349994 4.972401 6.2276983 -6.7018094 -2.1756103 5.3054614 -5.137978 2.1895542 2.4402838 1.1028898 -5.433498 -1.2872866 -0.64894986 0.016204298 5.3295836 2.3532827 3.828657 -3.167649 -4.492969 0.8384758 -5.6647334 -4.0139246 -0.9721241 -8.960595 9.86598 2.4889283 -1.5455223 -1.5750259 -4.451533 -0.21249807 4.6158624 -1.294125 0.32524312 -2.0498235 3.8566258 4.541822 -4.545838 -4.1093187 4.4846215 -0.82091165 -3.9344826 -0.3927619 6.979828 -0.5486473 -2.477033 0.79094315 0.44740498 2.7422388 10.444767 3.5774572 2.6054666 -3.9792197 -4.505247 0.86847544 0.55704904 -0.86953145 0.6644965 -2.0515826 1.855543 -4.457319 2.346203 1.8970999 -0.00048285723 3.4532888 3.9717155 2.0298934 3.6406336 6.6505046 3.0742784 1.5000434 0.45150214 2.426107 4.3439837 2.6357906 -2.5819936 -1.0789868 -0.27747217 0.48650092 2.8258061 -3.7454183 -4.0661755 -1.3861748 -5.4068766 -1.7119551 -1.9570221 -2.0151513 -2.7819192 1.6256564 -2.9057243 2.2064295 -1.6145657 -1.7530473 3.1783416 3.5328484 1.6774635 1.1431063 1.1101433 0.017728329 1.2612315 -3.4760978 -4.579454 0.2830847 -1.0760624 -3.5917788 1.183334 1.3487624 -4.0907774 0.8515682 6.2289324 3.669467 0.82064134 1.3118376 -3.4887924 4.037379 4.584412 -7.066081 1.3856808 -1.9225796 -2.8188362 -2.1299038 -2.1410596 1.3498266 -1.8326845 -1.1693583 1.2242067 1.1407135 4.8368793 0.81631774 -1.8486618 0.89884424 1.3735948 5.074718 7.2322407 -4.7487426 0.019019797 -1.265417 -5.4229026 -3.0694425 -3.6230206 -2.8396723 -2.4335113 1.7571114 3.6531854 -4.9756603 0.3068172 -0.94930345 2.4436033 -2.9966846 6.5853224 -1.3312979 4.1812863 -2.6333532 -2.0148737 -4.701465 0.15562205 -1.1824476 2.3799717 2.4088852	His-Pro is a dipeptide formed from L-histidine and L-proline residues. It has a role as a metabolite. It is a tautomer of a His-Pro zwitterion.
137394	-1.104638 0.89653206 -1.7122412 -2.0721266 -1.4380864 -3.2043314 0.920264 1.4196483 -2.5132682 1.6282791 1.0252793 -4.346465 -0.085900195 -0.53685117 0.22849745 -1.5282679 0.3831935 -1.789959 -4.757174 2.297406 -3.0301206 -2.8683898 -0.7959664 -3.738034 -0.6018799 0.7850943 0.68657833 3.8851857 -0.5826868 -5.376107 0.46999508 -1.1767327 -2.5493157 4.268324 3.0111246 2.5643811 -1.9013813 4.9546404 -0.3298727 2.949935 -1.5782356 0.019877333 -0.78063464 -1.8563535 -3.7101908 0.46771893 0.71142685 -0.59620404 0.3771901 3.2739778 2.4811265 -0.270908 2.0050752 2.1499271 1.9228708 0.044976603 2.2062612 -0.51481175 -0.86887145 -2.053574 -1.3370683 -2.8787265 3.2715316 5.138835 -3.2941709 1.5659032 2.641615 0.43452835 0.48991412 -0.484569 0.38850892 2.042548 -5.024283 0.74333566 -2.0635602 -1.3470516 -1.6566156 0.7938967 2.5290782 3.2098536 -2.0180216 -0.45207345 -1.8886378 3.062511 2.9980922 -2.2619524 0.7200752 2.3828545 3.0191872 -0.6431741 -1.4275752 1.3404312 -0.9058697 1.1479408 -1.1954013 1.7679313 -0.2185356 -0.44688725 0.81215 -0.28131035 0.7790495 -2.0379329 -1.5078121 -1.1332477 -1.7724376 0.13393268 -1.9389775 -0.4427656 -1.5490234 2.4095318 -3.095697 -1.0774033 -4.864877 -1.3223661 -0.6863188 -0.19481154 1.0964601 4.216613 -1.2081157 3.257546 1.989382 0.9340886 -0.7717108 0.04858084 0.17016116 -4.5890727 4.9466276 4.456839 -0.80025893 1.7016803 5.970467 -1.7115694 -5.0012364 3.527358 2.119319 -0.33270222 -0.28958946 0.5213706 6.6021557 0.38094473 -3.4953 -0.463905 -1.783232 1.1258584 3.1512167 -5.1264567 -0.54168785 2.0406194 -2.1362336 0.38185605 0.14521453 -2.24556 -4.3727236 1.9884474 -0.16088504 -1.8346363 2.1901677 1.4142724 3.9337554 -1.5518847 -4.303947 0.39340138 -2.3839812 -2.456036 0.02083692 -2.2821271 5.157983 4.0108533 -1.9710283 1.5098315 0.64076304 2.6195872 2.0868561 2.9147382 -0.19549993 -1.9804337 4.6326747 4.095033 -5.2812567 -3.7625372 2.310298 -0.6639769 -2.7114654 1.4959637 2.2641547 1.0601038 -3.4978662 3.622779 0.11470383 2.4710298 3.9375024 3.2960582 1.0725416 -0.7371551 0.5741038 -1.1568956 2.6208203 2.4263263 1.2226973 0.684173 -1.7503805 -0.63093597 0.4482825 2.3636117 -0.37708822 -1.2517891 2.433455 1.256521 0.32627708 2.091663 0.33996522 0.63668 1.1831074 -1.2434361 2.4726703 0.23130834 -2.158222 0.42942438 1.4716713 0.02338998 -1.785737 1.3819244 -2.4175634 2.3292341 -4.3632007 0.37244827 0.1586068 2.1472027 -2.5375657 1.1453327 2.6746213 2.1143298 -3.5169551 -2.0889442 2.2059286 2.0592954 1.0525703 -0.6429733 -2.1257172 -0.5644202 -0.2969701 2.6346645 0.3652096 0.18551841 -0.17489061 -1.6727984 -0.13000429 0.6628617 -3.1157558 -0.5555682 3.6380534 -0.029597893 -0.6178642 1.7520697 -0.91388303 -0.9063221 2.8773608 -0.56707686 0.30704126 -0.34580255 2.0263047 -2.297843 0.22973779 -0.000582492 0.9175346 2.739484 2.1402857 -0.892104 1.7886302 -0.034891248 -1.3216602 -1.0373755 1.9302568 2.3734941 3.5408502 -0.771215 -1.3919239 0.35284436 -0.43965045 -2.2970467 -4.61066 0.57578874 0.4997565 0.73046833 1.6781442 0.20114309 2.0230362 -0.4074926 1.7061765 -0.1871732 4.1334915 -0.9520954 2.9247653 -3.1553228 -1.1254855 -5.2255287 0.30793568 1.4473488 3.1281798 1.6548003	N-isovalerylsarcosine is an N-acyl-amino acid resulting from the formal condensation of carboxy group of isovaleric acid with the amino group of sarcosine. It has a role as a human blood serum metabolite. It is a glycine derivative, a N-acyl-amino acid and a tertiary carboxamide.
56928012	8.794085 27.252733 5.2483597 -10.126398 5.122763 -27.765495 -8.55026 14.2307825 -4.261504 19.812086 27.109383 -18.095621 3.557015 11.195139 8.3071 -10.315836 12.966816 5.353345 -42.218803 16.414953 -18.122671 -16.87637 -17.364851 -22.124058 -20.889242 11.456951 5.6109366 27.07971 -10.525798 -17.973911 0.307777 -4.8323674 -0.45337093 18.267706 31.655212 13.87924 4.335545 25.771591 0.5909848 7.1735477 -9.225051 -8.042174 -7.421868 -8.927848 -25.64502 2.7322962 7.3524213 1.7041069 -5.1868773 13.3068 27.304693 5.207415 18.638998 16.042686 19.909874 -10.14705 0.14195326 0.70180506 -7.683396 -16.94759 5.024044 -20.119627 9.680325 27.015455 -2.1600096 -0.18041605 7.448017 1.7876587 9.559905 -6.7047825 4.8654017 4.8477235 -23.134125 9.987617 -0.6886263 6.8376484 -19.895615 17.252625 9.773103 8.094344 -10.69593 -7.285085 2.3250518 19.404882 3.9255335 -2.7087834 10.11894 4.7313952 24.938503 -18.896486 -2.1587126 0.6166074 15.765684 0.2858554 -8.598562 -1.9045948 12.975676 -1.1487105 7.357704 6.898214 13.609823 9.609893 -16.25515 -2.0769348 -8.037738 3.3649147 1.1624535 1.2221533 12.084146 27.811117 -21.44174 -3.0223184 -21.861372 -7.8845205 12.087272 0.015906036 -11.340423 9.535287 18.825146 20.9565 29.764437 -1.2463775 -19.84913 1.0324228 20.953035 -38.63955 36.285316 26.788208 -9.391851 30.914032 21.172295 -6.866157 -21.035156 20.847872 33.817085 -4.098573 11.552965 -0.07398619 35.347992 20.764599 -3.4036808 -5.426021 8.434202 19.86368 33.90445 -35.183147 -10.281076 34.624313 -30.843853 2.315097 14.8158455 -2.1202612 -32.38437 6.2218146 -10.212314 7.198642 17.99711 27.820114 36.013084 -15.29279 -22.622868 6.8681855 -22.856495 -13.19351 17.80751 -8.733849 30.196669 21.210674 -17.544949 2.4936485 6.132665 17.173939 11.680434 -2.6893933 1.9904417 -3.510755 33.900288 10.486371 -7.82189 -6.5203 1.2386011 0.5812377 -9.648213 -2.4401004 22.265287 3.2422287 -5.251751 -6.634533 6.5970864 4.1973658 16.28315 19.943396 4.707355 -6.5836725 -1.4578506 13.693656 8.62999 -0.030397322 3.1403613 1.106502 -6.4852915 -8.112552 14.025422 14.1641245 6.917661 -1.6503469 2.8353963 -9.495798 14.257089 9.308977 0.65249157 7.8967566 8.188538 -5.3873615 5.1327524 8.419115 -2.869222 1.2361355 17.157522 -5.810009 -7.5106115 0.66385114 -13.547135 10.759001 -30.43014 -4.5975986 -14.09672 -1.0172205 -2.5575793 2.8624768 5.2073283 13.39009 -7.0879483 -10.302738 1.8561243 2.5759563 26.594288 -6.679809 -11.382668 -11.479045 2.9481375 -1.2419616 0.2589974 -7.1483746 10.402235 3.0594406 -1.2530034 -8.3213825 -7.2384014 11.5679655 22.240545 9.753554 4.01692 2.4125326 2.4801416 2.5330782 13.308983 -21.841784 -14.751739 -8.525539 1.3540308 -12.970302 -9.102013 -6.3632674 8.024481 -2.315186 15.787627 -1.2546134 16.7181 -8.377733 -5.4647136 4.0251236 11.650906 -0.69370246 18.247126 18.469135 -3.943503 -10.192419 8.287353 -2.6597736 -4.831346 0.7780277 -11.317324 3.6904156 18.398462 -1.2433519 1.2654262 -11.590152 15.098562 2.3521898 16.636671 -3.0131953 18.789371 -6.289168 7.1106515 -16.522802 0.06942984 9.381859 6.2842827 7.827548	(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenic acid metabolism It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA(4-).
263244	-3.4412742 4.3416495 -2.773021 -2.019321 2.2675707 -7.7974243 -7.5884824 4.053539 -4.484472 2.6586254 5.2484107 -5.458766 1.175469 7.730291 6.043354 -1.8133814 3.4403398 1.3004473 -9.52465 3.570372 -5.089464 -0.9157817 1.8975637 -5.8610234 3.754518 -1.5148984 -2.368143 7.015462 -2.8079066 -3.5386314 -2.4343 -1.7927835 4.184148 1.5251813 -1.3359275 3.5695717 2.840499 0.82192856 0.75797665 0.5534975 -2.0843444 2.9173594 2.207095 -4.5520544 -0.8209624 -2.1008964 9.859687 -4.100011 -1.4072558 3.0053377 6.0437446 0.39928818 2.643494 2.7732415 -4.104505 -1.4092687 -5.8663754 -6.488959 -5.6390376 0.19788651 -1.5370781 1.2378415 -1.3812504 -0.24872449 -2.6075485 1.9209944 -2.2033682 0.9788906 -2.180258 3.4466295 0.034452885 2.1205697 -0.11348796 1.5737057 -2.087005 -2.0192368 -3.9173656 6.7648163 6.5746846 7.5729337 3.382399 -3.002387 1.370146 -1.9057858 -2.8501754 -0.8710637 1.341577 -3.6528094 6.3624563 -2.2499921 -0.76356775 -8.342267 -1.0688703 1.3279896 1.6949233 1.4132471 -0.7376343 0.2022992 -8.095883 0.28283113 -5.1391764 -4.078101 -4.9008985 -1.6864763 4.699256 0.72237974 0.86222744 -6.298701 2.8552878 -1.6713637 -3.2441537 -3.818044 -3.9352388 -2.2274618 8.537265 -4.4180336 4.099234 -0.11203339 1.285539 6.361414 0.5730724 -0.53010803 -5.6987395 -1.4346474 8.956478 -5.532986 2.0078964 6.7350173 -0.6683222 0.7657525 4.3849196 2.2136922 -6.7911725 -0.49501795 6.311436 4.5147576 -4.3175273 -7.3475122 -1.5578548 6.0666437 -2.2285016 -1.1291631 -0.4118425 5.2105727 9.89541 -3.8402264 -0.27396858 0.02588148 -6.673819 1.5816951 11.022966 -6.3390326 -13.3456335 2.3687797 -3.3447335 0.799675 2.4422326 -0.83853924 -1.4796143 -8.67524 0.11520572 -1.25214 -3.0234423 -3.0744977 6.7401004 -2.4333856 9.67292 3.254956 -2.9641614 -5.2580338 -1.4596906 -2.1944592 6.015115 -1.1891046 4.2070847 -3.663339 3.3882954 -2.0320864 -6.7640977 0.638734 9.814743 -1.1962327 -6.6078377 -1.7565006 4.1012673 -0.2086974 -7.7849064 2.2262733 -3.7540007 0.6380823 8.3591175 -3.9032204 -1.1245234 -2.1754906 -7.3644547 -2.3268025 4.0141764 -0.60302293 -2.801748 -1.9678266 2.5403986 -12.015215 2.0056562 2.4375508 0.85534865 2.168459 0.78755987 -2.7310207 7.826936 3.3057342 -1.9825623 7.859776 0.24493483 1.9643517 5.1227317 2.1316133 -2.7034595 3.588525 -2.1197236 -4.1559286 2.5907915 -10.232794 -6.174031 -5.446424 -6.569146 0.39196223 7.4766693 -1.6890069 2.437134 -4.1988997 3.5421057 10.257509 2.3529851 -1.7186487 -4.0451536 -0.59152454 -3.2782185 1.1730042 2.5548174 -1.9168913 0.065508075 -5.8447657 -3.6274257 -0.021418335 -0.81506544 -2.0926409 3.7960038 0.16283798 -5.1275024 3.517696 2.0194192 6.095194 4.605958 -1.9855527 -5.0156517 0.28425124 3.4727542 -4.763341 1.2036399 -7.410437 -1.3918552 -3.0357068 -6.2444506 4.93329 -7.2671876 -0.9422403 -3.2485228 0.6761646 1.051766 6.3100986 3.9998598 -2.5726721 0.67412394 9.947228 10.477855 -3.7678497 4.6100917 6.576086 1.2427542 -1.1990511 -7.8116817 -9.496541 -5.2607074 7.899039 3.0741503 -4.6190386 5.4457493 -1.3674405 5.957287 -0.040327556 0.98665476 1.956991 6.5358686 -1.9275861 2.1497772 -2.786071 1.9901263 -0.3769195 1.8545986 3.8300276	Benzo[c]phenanthren-1-ol is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 1 has been replaced by a hydroxy group. A metabolite of benzo[c]phenanthrene. It has a role as a xenobiotic metabolite.
86289853	1.7043062 4.7966456 0.9849836 -6.0535955 1.4661881 -9.518048 -1.2991203 4.8094864 -0.3844595 3.9200058 2.3207052 -8.069705 -3.6623912 0.7668927 -0.021871805 -1.6263905 0.95653856 1.7328361 -15.608454 4.075766 -7.2884965 -9.979677 -3.1295109 -12.472436 -5.5898137 6.6082954 1.1042496 10.004245 -4.069758 -5.63046 1.5143025 -4.050692 -0.22044225 7.7623363 11.147506 5.628609 -5.7499385 15.056711 -3.7014987 5.3707347 -7.1067014 -4.797403 0.13274074 -0.39025047 -8.722098 -0.91190577 -2.0048838 3.598508 -0.04208551 12.235113 7.071509 1.2713594 7.333398 3.0178556 7.809041 -4.694283 0.6755599 3.0153446 0.14427593 -2.8245254 -0.25945747 -10.995058 2.1863964 12.9769945 2.8344998 -0.99835986 1.0893152 0.56502074 2.2944052 -4.4313016 0.21157365 1.1592836 -7.3694916 7.493384 -1.3476434 -1.725413 -6.0397096 8.821422 1.3481982 3.4362104 -10.83828 -4.515264 0.24535552 6.190422 4.263099 -3.843068 5.090625 2.808912 12.816052 -5.4464264 0.83867335 4.9842243 4.2029405 -0.36499837 -0.35137936 -1.4726071 2.0761135 -1.3944656 3.827858 3.6835496 7.493534 2.898651 -7.816205 -3.015469 -2.1292207 6.069973 -1.8597863 1.3796365 1.8077099 9.986972 -7.170432 4.99779 -4.761809 -1.1050987 6.4990797 -5.057407 -1.727637 5.3934345 7.634449 9.232655 10.668678 4.6071105 -10.2941475 -2.3936524 4.0258307 -17.247927 10.727125 10.590067 -5.4756846 5.982291 9.07187 -4.5258713 -8.707511 8.177237 11.658642 -1.1299738 5.0703936 2.4897401 15.499936 3.4363809 -8.747681 0.5856386 -0.079482585 5.74642 14.852911 -13.596916 -7.159457 14.236779 -10.366735 2.559358 5.679228 1.2163157 -8.2444515 2.9676237 -5.014206 5.353766 11.872933 11.758647 16.817385 -2.3261166 -14.24418 1.6361738 -7.1785975 -5.986993 5.9488845 -0.18388683 14.204316 10.191137 -7.1378274 5.354796 5.6358404 10.703043 1.4351883 -0.36927325 -3.0280387 -0.71355814 15.587939 8.5944395 -11.097958 -11.298168 -1.0871466 0.73218733 -8.636194 1.5958718 6.706266 3.202689 -2.418386 -2.0124183 5.804307 7.58987 5.7847486 12.823719 -1.6811064 0.21200201 -0.30309147 4.0937705 1.7434177 6.0137105 5.461501 2.13044 -6.0041127 -0.47108218 5.1576343 7.826453 3.7999778 -7.0996194 -0.23849723 -0.35974792 -0.007784629 3.5256636 -0.71394944 -1.4842967 0.45583797 -9.046926 -1.0492514 2.0052218 -6.133091 -1.9679819 7.0960107 -5.3436666 -3.2906764 4.480302 -3.7942233 6.776588 -16.589218 -1.5993717 -7.761503 2.6256356 -3.8938966 6.9034433 0.78328186 2.3993 -3.39798 -3.1860015 -0.23131056 0.434065 13.065707 0.9008171 -7.998648 -2.3576021 -1.7540764 -3.1394627 1.6621451 -1.8277835 7.0700893 2.8926163 1.7935742 -3.690807 -4.3136916 2.9915366 7.4322357 0.78301054 -2.9702325 4.469421 1.8278618 0.11074245 6.6850495 -11.047182 -7.0453463 -1.3378983 -2.2798393 -6.590881 0.033467293 -3.8181822 4.733371 -1.3266977 3.1702783 -5.537547 8.851276 -3.1903715 -4.32084 -2.372626 1.371114 1.1719722 6.6422787 11.946099 -4.3396215 -7.2529054 5.564539 -2.3069937 -4.9076653 -2.7817733 -0.12611116 -1.9281403 8.589515 -1.8228521 -1.5373657 -1.6418663 9.173258 4.0228195 6.4436474 -1.6394938 11.30783 -1.8954958 2.536286 -12.8087635 3.8885925 -1.8676822 6.029156 6.725836	Bhos#30 is an omega-hydroxy fatty acid ascaroside that is oscr#30 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#30 and a (3R)-3,17-dihydroxymargaric acid. It is a conjugate acid of a bhos#30(1-).
135563795	3.5398133 19.57013 1.2307532 -1.616528 7.708851 -25.774654 -14.558115 12.467985 14.806981 9.68345 11.951696 -18.14061 -8.347775 20.859955 9.330078 -6.3707523 3.6889164 -3.4527316 -33.61376 10.536917 -15.334183 -11.601319 -27.444536 -6.1386476 -14.68656 2.8583515 -6.2604384 10.575943 2.7633598 -14.259665 7.0602293 1.2407775 5.818146 7.6678066 23.10598 -2.7095394 1.746866 13.19489 6.5880847 -10.608961 -13.773003 1.5099837 -2.9646077 -2.225861 -11.230933 -1.5324235 6.4926424 0.839715 -0.50922656 9.237973 17.504839 -7.4551997 11.142084 9.974087 13.281 -4.658164 -3.3508627 -3.8250444 -11.6522875 -8.037734 2.848651 -7.934025 4.239584 7.9833336 -8.553646 -1.4136875 4.450618 6.0067286 0.908656 1.3482658 0.7241293 -0.5629526 -12.030729 1.779795 -2.1851017 3.9761662 -14.987978 11.862919 5.56353 5.6378703 -4.737125 -8.796953 4.0167766 8.981169 -3.2218275 0.24910212 15.592945 3.6153748 9.1376 -11.89475 -2.8844745 -5.871977 3.7871525 -4.892758 -9.489021 -3.8967285 9.534643 -2.719969 -0.3310359 -3.3755827 6.225915 2.5363126 -17.032795 1.5691485 9.5652485 -0.48677632 9.703929 0.746184 4.4426317 11.308859 -10.4145 1.5216861 -1.9546967 -7.2703233 22.955124 -6.2885857 -2.477719 0.58308625 23.96411 12.433218 17.963367 -2.0369487 -27.614138 -1.2180442 16.10489 -18.665365 30.20963 9.018183 -4.8225837 13.5942745 1.6956427 5.9469695 -16.688953 18.338373 31.614048 5.3469105 10.167846 -3.841448 20.378632 19.635353 5.644577 -6.707556 10.678038 14.1226015 21.97727 -6.2176566 -6.0587897 26.270718 -24.20039 -1.1623731 16.949497 1.4280882 -25.065252 -1.7531418 -2.958821 2.8609178 20.458385 14.681312 15.59688 -8.938151 -8.323549 -1.9782709 -20.778498 -5.778876 7.0194325 -15.229651 35.06996 9.078042 -9.70225 -3.9308124 4.672935 -2.1428032 16.955215 -12.243142 3.2541747 -3.3262923 9.892403 -0.25925905 9.1282835 6.173414 -6.811147 1.3541765 -2.3590648 -9.014602 12.6349745 -4.432674 -0.66493875 -6.5751467 2.735068 -9.352318 19.591816 -0.77177376 -3.7894988 1.4185721 -9.154778 4.0257235 -5.6087737 -10.15294 0.32007664 -1.9126668 3.6061568 -7.397834 8.555142 17.773916 8.127976 3.0295954 3.9548268 -11.545375 11.609586 11.441578 3.263287 4.169432 -1.971276 10.981937 -3.8553312 15.174596 6.796484 10.260328 3.2401695 -7.1538215 -1.1414831 -28.801846 -7.745535 3.966489 -9.220263 -13.616896 -3.5893233 -12.034378 6.35864 -7.221688 -3.0989544 8.955829 1.7715222 3.0440953 -0.8181219 1.8608086 13.344639 -0.54734766 -3.93982 -4.8512073 3.8750136 -14.808741 -11.778378 -1.6005473 9.482052 -1.4173758 5.4168887 -7.4275393 -4.7268105 -8.171635 12.386804 8.730888 8.132363 2.2796438 3.8833508 13.476092 -0.6705655 -23.900108 -9.68192 -6.279319 -8.493494 -4.912361 0.74048024 5.8841243 -0.61390024 -6.8226347 0.6406405 5.5362797 3.8236752 2.7798805 2.5092072 7.2383256 10.657934 -1.0912468 26.523712 3.138119 10.097597 -7.0849657 -3.1791773 7.2180057 4.488209 -10.352581 -2.2713714 1.3319656 7.7471213 -15.6487465 -6.6084456 -12.586991 4.9386115 -7.6692357 8.694672 -0.17732042 15.367155 -7.536623 4.9569373 -12.916937 -3.3194788 1.12558 -0.45961362 2.6517355	5'-hydroxy-diadenylate with a cyclic 2',3' phosphate is a linear 5'-hydroxy-diadenylate with a cyclic 2',3' phosphate terminus; major species at pH 7.3. It is an adenyl ribonucleotide, a cyclic oligonucleotide and an organophosphate oxoanion.
443850	-1.4259073 2.1421664 -1.2439841 -3.4489028 -1.9947655 -5.103359 -2.400456 2.7616346 -2.5788624 3.6427891 3.5985713 -5.4710045 2.820888 3.9105072 3.3690257 -2.3574765 2.9953213 -0.13788742 -7.973705 0.48859334 -2.022704 -5.211215 -1.0680686 -7.486701 0.13761619 -0.906307 1.9409844 7.5723906 -2.9275575 -3.3558903 -1.7821509 -1.8151569 2.8121114 1.8341421 1.3589107 4.303055 0.7893 3.031772 1.2405324 2.2382119 -0.71627045 0.987167 1.3844199 -4.37945 -3.2077742 -0.31089887 3.683287 -0.8715486 -0.8486036 4.905296 5.400605 -0.24598241 3.3820627 5.187005 1.8060627 0.55525863 -2.9340193 -3.4457307 -1.3848798 -2.0391693 -0.06811668 -2.7354612 -0.17608097 3.1904197 -3.7826471 2.0219939 1.5964079 -0.488548 1.2843812 2.9858017 3.2621703 2.583543 -4.3411255 0.46535748 -1.6345661 -1.9310524 -5.0375824 2.7581189 4.1429114 2.2557492 -1.46599 -3.278849 -0.8482647 1.1032661 2.1326904 -1.5463836 -0.2925806 -0.76662946 3.8102999 -0.9615763 -0.7692268 -1.3679218 2.222218 1.737937 0.44843987 0.78539884 2.6741395 -0.97056973 -3.9899454 -1.9534669 1.4871333 -3.4361296 -6.123152 -3.4742415 1.0673977 0.48973206 -1.0737367 -1.9980782 2.198215 1.4900793 -1.3766303 -1.6898074 -5.6244807 -1.7072039 2.0299 -3.1026156 2.9959593 2.3693738 2.022363 6.0723567 1.9136673 0.09158814 -0.2240997 -0.55992603 2.8384027 -5.6345925 4.645634 5.944342 -1.1134626 2.7903652 4.4338794 1.0604995 -7.6073723 2.6190677 6.532619 2.188064 -1.855842 -0.48471716 9.151168 4.8897476 -3.6142924 -0.6829285 -2.080405 5.008529 7.1721835 -10.736582 -1.6359576 0.7787582 -5.8169494 2.445697 2.4762108 -2.527445 -9.940547 2.101027 0.43849665 1.1228296 6.042102 3.6900625 4.625138 -4.5469356 -6.7022676 1.1074609 -0.9680057 -4.9783673 3.1765714 -3.040829 6.777688 4.6903214 -3.7411156 -0.72242403 0.5302254 4.1142774 4.4624343 0.6928712 -0.1608496 -1.638296 6.5931764 4.5299907 -4.09675 -2.3777728 5.0755677 -1.9072368 -6.9178543 -1.3548638 4.503646 0.17047544 -5.8236666 1.4285349 -0.47893363 0.77027094 4.6962376 2.9453332 2.8236854 -1.3781073 -2.6946921 0.87247086 4.074099 0.46208662 0.34922737 -0.344441 -1.9108127 -4.5722795 1.599253 2.9519906 -1.6195941 -1.0803357 2.0598214 -2.1682153 4.26312 2.386576 -1.4741781 4.0470796 1.6682967 -2.4767942 4.802616 0.2696126 -2.4927034 0.037488863 3.3524268 -2.1914444 0.92434925 0.5756369 -5.6255884 2.2967794 -7.2567067 2.2713232 1.8349965 1.1581299 -0.8832685 -0.94487596 2.2278361 5.1011424 -1.6565359 -3.1676497 -0.25957474 0.6133564 0.043647856 -1.7278343 -2.1039662 -2.5502937 0.8656111 -0.48276615 -1.5010365 -0.7976351 0.029399622 -2.5064394 0.8912751 0.2512774 -3.354259 2.100321 2.7253337 3.5407114 0.0120102465 0.795132 -2.2695243 -1.5789427 3.1479876 -3.9374638 0.2846422 -4.1847367 -0.7673651 -6.9250703 -3.7395198 0.63586795 -4.724011 1.8629866 1.686328 1.8538073 1.6001097 0.6217108 -0.8343055 -0.42001748 1.6250901 7.6797943 4.7848573 -1.5810139 0.17564523 2.7085571 0.07931882 -0.32964414 -7.3604436 -0.017947905 -3.1369982 1.4540265 3.4849098 -3.3043354 2.7100863 0.83453816 5.676835 1.533891 5.560777 0.4808202 4.2163687 -0.87256294 0.046802767 -3.7745438 2.3058436 0.20647359 3.1277945 3.308823	3-dimethylallyl-4-hydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of phenols. It derives from a pyruvic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxyphenylpyruvate(1-).
21631107	3.15764 13.0302515 2.0687816 -5.714087 -2.7664425 -19.883715 -7.285087 1.7313142 4.604301 7.182787 8.804403 -5.961399 -3.3290768 9.196551 6.167656 -3.5777912 12.610485 -1.081783 -23.285347 9.82436 -4.0506544 -15.450224 -9.624245 -5.605785 -6.8828564 0.06577596 0.17132449 13.517227 -1.3959184 -10.711062 0.32631022 -4.839976 2.202732 8.734931 11.690983 1.507167 0.4698636 10.576177 -0.74498075 -1.0703031 -11.320949 9.767298 7.491304 -7.4614944 -3.4903696 -4.32557 2.8302033 1.9029295 -5.546515 12.795192 13.720688 -3.9462342 7.613969 3.4652834 6.5581656 4.7201104 -8.980657 3.8159432 -6.078544 1.0531002 7.47712 -7.1130857 -2.861048 13.636917 -5.393822 0.63482577 3.2083125 2.318152 1.6739461 -2.0537124 -3.557324 4.161081 -10.334217 5.327295 1.9697137 -3.8637736 -13.162425 15.89777 4.635377 11.296851 -3.6661305 -7.3601146 -1.8248546 5.3782415 -0.81742966 -6.314515 7.0019493 -1.4239126 14.424079 -3.7518516 2.808425 -5.4286427 -3.203523 4.8074846 -1.3783529 1.4124887 6.6125903 1.8822441 -8.660236 -4.2478533 3.3381498 -6.9710846 -13.723613 -2.9861832 10.414187 5.7382445 -0.055026323 -10.470471 -0.35196462 7.112938 -5.038522 1.5459621 0.3135415 -2.6521232 19.25451 -8.541245 1.138182 2.4249454 7.427305 10.612235 4.0070667 0.46782 -11.7423725 -3.8818002 14.11757 -20.592058 13.15509 11.359654 -3.6805592 9.94948 2.6684618 4.559753 -16.517687 12.809404 21.404657 6.9310117 0.3391073 -4.7383547 12.218787 13.924864 -5.1559854 -0.6802789 0.87474585 3.8501878 18.929146 -13.922325 -8.917158 11.113849 -12.042634 1.4308197 9.584182 -0.09865826 -15.680332 4.969822 1.1770653 5.0350103 13.366858 7.377474 13.250351 -10.900685 -12.427182 -1.2326378 -7.543551 -4.754943 2.3986788 -2.6892674 30.692036 8.666114 -15.478426 -5.2197604 6.307399 7.6506658 9.637358 -1.2535493 -2.080075 -1.7204951 11.664563 8.1357975 -8.0891285 0.28530785 -1.7858335 0.80225074 -15.838633 0.2712562 4.767258 1.4737161 -7.787697 0.98655987 0.11136612 0.08890308 11.861738 2.2106667 1.0077865 -0.1824754 -0.71298814 0.42667598 11.991762 1.1764144 1.7036192 2.0492365 -1.2576152 -7.0819607 3.5324852 14.099337 6.1888914 0.42751497 6.2775855 -0.10908476 8.226956 10.452861 0.3382321 2.672263 -4.4045906 -7.741844 3.0464206 5.361533 -3.932771 0.72826874 6.3600507 -1.7374024 3.6402733 -9.131507 -8.210142 3.730187 -10.227188 -6.1696362 -1.2305999 2.7178137 5.4102173 3.7496881 4.964848 9.522763 4.023848 -1.1851542 -3.6885319 1.7025092 4.288659 1.1714665 -9.876349 -9.899053 -1.5004053 -2.471027 -7.8685045 2.0602846 -0.05132872 -6.072589 1.5648264 -1.5650206 -7.3462644 -0.7486445 5.0221496 7.0938277 -2.749063 0.8237994 -0.00591439 8.277961 2.2737942 -10.384151 -1.018658 -2.2668674 -8.929257 -4.1480284 -3.5419934 1.3792135 -4.1259794 -7.3491774 0.52281016 2.3000698 5.9043264 -0.23891103 3.345966 -2.8302433 0.10116598 12.2904415 19.135967 4.9354734 0.15846264 3.1372163 -0.47282493 3.6528308 -9.377201 -9.611467 -4.6905036 7.839678 6.4976006 -7.267978 -2.9962463 -4.2574573 12.711558 3.1742814 8.238898 -3.0428753 22.81594 -0.12914367 1.5890939 -16.276817 3.766788 -5.3509274 7.8841453 11.251899	Beta-benzoyloxypaeoniflorin is a monoterpene glycoside with formula C30H32O13, isolated from several species of Paeoniae. It has a role as a plant metabolite, a platelet aggregation inhibitor and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a 4-hydroxybenzoate ester, an O-acyl carbohydrate, a beta-D-glucoside, a bridged compound, a cyclic acetal, a lactol and a monoterpene glycoside.
107423	5.4054856 7.9113116 -1.7977102 -3.3527246 -6.064756 -8.337358 -5.556588 -0.1775569 1.7508626 9.982708 9.880834 -7.914889 -1.1449695 8.805458 1.7230604 0.53176135 12.228592 -1.0775652 -13.156221 6.330142 -6.7587914 -12.067993 -8.629683 -2.1553688 -8.134085 2.680075 -0.4928653 15.920945 -2.15263 -8.374327 -0.5720402 -1.3966302 -1.0857663 7.3156066 10.576859 2.4743001 -3.1150703 9.264289 -4.7305803 4.1623855 -8.073897 3.1226327 11.072015 -4.3256187 -2.9000087 -2.0366187 1.7116159 -1.575377 -4.8116784 6.295275 7.948364 -4.361377 5.4791217 1.4234625 4.830548 6.6602483 -0.274322 5.5628343 -2.9316013 -0.17902166 5.6957326 -7.972388 -3.9956524 13.235546 -2.6642299 -1.5580217 3.4940617 4.434139 3.5059896 -2.8054736 -3.8332257 1.8670425 -7.9457164 1.5238733 5.838827 -5.1231427 -3.3515973 11.353914 5.2955537 5.931935 -4.422575 -4.4501905 -1.6088663 9.3186655 2.6024675 -7.0769997 5.206832 -0.828769 16.461853 -6.731761 5.3285904 0.50600255 -2.4586272 3.2896721 -3.7331522 7.3035793 1.5662934 0.1652481 -2.4847496 -1.4653411 1.9423138 -9.23349 -10.840222 -1.4050484 2.9587874 4.1161633 -6.2205844 -9.900435 -5.383042 11.966317 -10.144898 3.010089 1.8839964 -1.0214512 8.638426 -4.065131 -1.6546758 -0.20749122 5.6593695 8.527425 4.5496144 3.4432578 -7.16574 -4.130904 9.404957 -14.446584 11.247237 8.204064 -2.7134247 12.531021 6.790049 1.2586591 -12.26028 4.5313454 12.661567 4.9464703 6.821773 4.7251406 13.599441 8.904831 -7.582961 0.65436506 -1.4856389 5.7679243 3.68921 -10.813878 -8.385166 7.177087 -5.0563207 0.8880514 -2.6285715 -1.266865 -9.579756 1.489329 2.653501 0.5990694 9.278316 7.0158505 10.174192 -4.178375 -9.697638 3.1152852 -10.034368 -5.543118 -8.740308 -3.2239106 12.447012 4.1756043 -10.062721 -0.5176929 2.489592 6.752339 2.0089576 2.115943 -2.8887389 -3.2461715 5.736888 10.412349 -5.260602 0.6031465 -2.275045 5.768071 -12.154104 0.1458903 7.364923 1.1385617 -5.3039975 3.578059 1.5260485 3.6296089 8.842872 9.814445 6.8902082 -6.213191 2.4440563 1.6131667 10.662509 1.9246643 1.1903391 2.353985 -0.42593357 -1.4129649 6.3113465 8.614249 6.504045 5.0021176 4.568221 0.46079224 2.4997284 8.326777 -1.2560483 -0.74589336 -2.3208544 -8.668391 5.072257 1.6005805 -2.3910847 -5.47104 2.5202966 2.875672 3.4471946 -2.4551666 -6.089175 3.3583598 -6.1308303 -6.0510592 -1.7001967 2.2845154 -0.8207867 3.7787466 2.0576496 0.50388104 2.7496312 -5.3529396 1.482797 5.328919 6.834829 -0.86855894 -3.6781697 -9.305583 -4.9949164 -0.60127497 -4.2309318 3.4964356 -5.071015 -4.297569 1.4966571 5.4857955 -2.5764513 -3.000852 5.3980994 0.47076988 -4.145122 1.4708452 -0.41480035 5.1212864 5.8800755 -3.2053676 1.6945829 0.7042582 -5.690933 -1.4151106 -4.517671 -0.70264316 -3.3701372 -5.167674 1.4718535 -4.1043797 5.8064804 -4.2400656 -1.4278938 -0.82479584 -2.2066956 9.5735445 9.125344 1.9076071 -4.2983046 -2.888996 -0.909145 -7.2326307 -11.562042 -4.8794656 -1.5368738 1.2345027 2.8037276 -6.024574 -8.358362 -1.9400419 10.440098 5.004549 5.307292 -2.07238 15.115237 1.236808 -1.7149856 -11.953722 4.344883 -2.2476356 3.7654173 7.312783	Hydrocortisone caproate is the 21-O-hexanoyl derivative of hydrocortisone. It is a cortisol ester, a glucocorticoid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a hexanoate ester, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a cortisol. It derives from a hydride of a pregnane.
62331	-3.838546 5.930514 -8.147625 -2.355232 1.5445606 -9.635481 -12.833202 1.8623569 -11.416985 9.00879 8.662943 -12.054089 3.2273142 9.46013 7.971781 -0.17614242 4.8307705 -0.81928414 -16.541769 5.91907 -6.5776844 0.28169343 2.6491146 -7.5626373 2.492499 -4.016044 -2.625822 8.708972 -4.8657618 -9.460092 -5.038877 0.7408618 3.1629362 2.0706875 -4.6984076 5.757347 1.7861522 1.8335001 1.4125227 1.3718132 -5.0191436 5.0914207 -0.5101156 -2.0783284 -2.3593597 -4.525254 12.868691 -8.1539345 -5.13096 4.2841244 9.369685 2.4933612 3.3803504 3.2260637 -0.9147012 -2.496585 -10.373757 -6.016535 -7.462998 1.4113225 3.428763 -1.2322997 -0.7495515 -0.19876888 -2.2465913 4.3464303 -0.93380725 1.8511546 -4.5305285 4.7958045 1.9932554 0.7813842 -4.5125475 3.5380774 -2.7933514 -4.397888 -6.0706835 5.396225 11.055253 12.760144 4.1021194 -8.493753 -1.4338132 2.9951665 -6.060752 -2.424247 3.5728264 -2.8487682 10.04308 -1.4219544 0.49102557 -9.717847 -4.0742097 2.0989873 3.1538925 2.5338447 1.8789796 -4.25064 -9.461788 0.75046295 -6.923049 -2.3606102 -8.26893 -3.5908961 9.852334 -0.55224997 2.645989 -7.0023823 3.314832 0.7311256 -8.007782 -2.0541155 -8.477046 -3.3932912 9.90134 -5.673811 7.2449927 0.6090321 -1.3045677 7.2631435 1.0084324 -4.086219 -6.4983964 -4.655891 13.886047 -4.8731194 2.1829696 11.62521 2.8002298 3.4557102 6.3603 0.7428596 -8.032536 1.5224321 2.7834027 -0.050575346 -6.7947764 -14.157553 -1.3945854 5.780132 -5.6477795 -1.139096 0.77598506 3.6481874 17.46164 -6.119384 -3.537414 1.6918298 -10.813636 0.94827443 15.550014 -10.753647 -13.873689 1.4945207 -1.6367295 0.043200873 3.8173862 -0.2193551 0.12709008 -8.727946 -0.48674867 -2.2086833 -6.0426435 -1.4306327 11.169051 -2.4514306 14.909898 4.7084765 -3.8673682 -8.992062 0.14395294 -2.418117 9.551004 -0.22032493 6.4477882 -3.4329774 9.4893265 -2.23425 -12.104632 -2.096709 12.337994 0.272409 -6.9649296 -4.4313865 5.1473484 3.3945813 -11.696789 3.4308922 -3.4621544 -1.4189787 13.366076 -4.187067 0.86806023 -3.6455736 -11.965449 -2.1430085 5.5984592 0.6570404 -1.2657895 -4.6705346 0.2718368 -19.795238 2.35955 3.4090416 4.1286716 2.4976246 2.0967104 -3.94966 13.704303 3.6538427 -5.3920984 14.88399 4.1617627 4.0487456 6.9118323 3.955428 -3.4536047 6.820139 -1.4113754 -7.5366974 1.4045995 -17.134302 -6.252775 -6.1968713 -11.122742 3.4812164 13.238703 -5.121524 2.9500842 -5.4860883 4.2272515 13.635545 2.7925682 -0.9968297 -6.159545 2.293369 -8.022712 -0.20453952 2.5793343 -3.3852916 2.113578 -10.945776 -3.019981 1.5896115 -2.7235777 -4.197495 7.6029916 -2.5116239 -3.737605 8.610105 -0.16526392 9.546023 6.6692195 -1.6203288 -8.451682 2.2578063 3.382003 -7.087081 1.5742311 -7.3948603 0.18541837 -5.204084 -8.872122 4.2819157 -11.846452 -1.7837615 -5.6884756 4.4052305 -0.38486394 8.63057 1.3142321 -3.3734043 0.36670682 15.251259 13.231013 -9.154354 6.224041 11.170217 4.203534 0.9289914 -11.201342 -15.880465 -6.380914 9.141009 8.24283 -6.073961 11.587419 -1.6534234 4.5653324 0.82207626 -0.13080932 0.978777 9.303287 -2.8220153 4.2291675 -3.2842991 3.1165633 3.625383 3.2359207 5.0587177	Sudan III is a bis(azo) compound that is 2-naphthol substituted at position 1 by a 4-{[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections. It has a role as a fluorochrome, a histological dye and a carcinogenic agent. It is a member of azobenzenes, a bis(azo) compound and a member of naphthols. It derives from a 2-naphthol.
6992871	-0.58595395 2.9328258 -0.4434466 -6.0758014 0.36487603 -5.7654915 -0.7073303 3.4479284 -2.4709044 0.6511669 1.5374418 -4.8919587 0.5119083 -2.8872876 -1.6893642 -2.806789 -0.100611106 -1.3316331 -6.2172775 3.2959924 -5.4379096 -6.007676 -2.8479655 -5.9350324 -1.8541114 1.8202567 3.8250418 3.1341977 -2.8734112 -5.7519093 0.71932155 -3.7887826 -0.30978027 5.172092 3.0731215 3.9206455 -1.003421 4.5509505 -0.4190435 6.4319916 -2.0730724 -1.1481335 -1.0670933 -0.7671277 -7.383505 -0.3677095 -0.030908942 1.8968766 -1.273638 5.3282914 3.73179 1.9450109 1.3779866 3.2577436 3.016437 -0.58673954 3.9311545 1.0444757 -0.59036225 -3.8023977 -0.5363502 -2.8337302 6.036633 4.11836 -3.6136742 2.7697186 4.2400303 2.8099046 0.060495436 0.86630726 0.6815219 4.5273304 -6.262109 0.19356647 -2.9331656 -1.266991 -3.6255405 0.32567525 1.2091072 5.0419874 -5.7211695 -2.5881002 -3.0521746 5.009953 3.9217901 -3.4795885 -1.2046971 2.7439408 5.504625 -0.65015644 -1.4733123 0.6769996 -0.966096 4.2875967 -0.6919435 2.0337255 0.82042545 -0.5632616 -2.8147395 1.9421661 2.0571477 1.4461262 -2.872658 -1.9059292 0.08566496 -2.2643638 -3.0556092 -0.41928452 -1.3530691 4.357252 -4.555483 -2.9619691 -4.379515 1.0024183 0.8400275 -1.9675844 1.1976162 3.9110017 0.11307878 4.7670765 2.0796242 0.1754626 -2.889978 -0.034411997 1.641017 -5.0231714 7.319286 6.9053845 -0.7719066 2.4718146 7.5130663 0.057408042 -3.8721652 5.34053 3.9816723 -1.6647551 -2.1850553 0.27750292 10.139531 0.5198522 -0.9460865 -2.0328245 0.108477585 4.4924183 5.680786 -8.319125 -2.2074676 4.548811 -4.8200912 -0.048258655 1.6779225 -1.3097183 -3.1687036 2.8489995 -1.0059383 -0.72065336 5.47885 3.3274105 5.228626 -2.7161224 -6.8737507 0.12360919 -3.4436262 -4.8696036 1.1798389 -4.613898 7.1984153 3.2447815 -4.173188 -0.3383194 -1.9388222 3.8533762 2.222388 1.3897392 -0.64561814 -3.055397 7.348633 7.0538197 -8.186157 -8.818541 4.738527 -1.3560749 -3.5492253 3.0516953 4.9161077 3.3699217 -2.0451043 1.4722348 1.7152667 4.990233 5.724405 5.0854473 1.3588171 -3.446305 -1.481853 -0.25140893 2.3706336 3.652839 1.7539798 -1.31326 -3.6727023 -1.9702296 1.5475649 4.5113783 -2.1205606 -1.7548807 3.4458017 2.3716834 2.531211 2.9924195 1.15135 -0.83102465 -0.15920351 -1.4366026 1.7373624 2.6837335 -5.827924 -1.7266767 1.9870309 0.7796057 -0.11994767 3.1944594 -3.6198194 2.6027358 -6.878308 0.5187414 -1.8828188 3.3149533 -5.0074973 2.9200425 0.012235325 1.852051 -6.5601397 -2.9789848 2.766906 2.0770888 3.4692144 0.2559361 -1.6263562 0.38513923 1.2170728 2.18303 0.18586698 -0.21957251 2.6057472 -2.7075953 -0.4529771 -1.0770502 -3.2664633 1.1451122 6.175873 2.0877008 -0.96791476 1.7434449 -2.542255 -1.5242951 5.0630116 -2.00173 1.2846963 -0.7465047 1.4775691 -4.8144975 -1.2933135 0.17414552 1.8633773 0.63756293 2.7942216 2.534879 4.389903 -2.7212868 -1.3888035 0.08184472 2.0857875 3.3410788 5.1391697 -1.0917397 -1.3170952 0.11776854 -1.6332791 -0.8364389 -4.770134 0.9258737 0.7192841 1.3933797 5.487336 -0.55791324 0.18790008 1.6692872 3.1164396 -1.6214069 8.793188 -2.28135 4.6930647 -2.7860699 -2.148046 -6.6503577 0.64994305 0.36543205 2.9383376 2.6580424	Gly-Gly-Leu is a tripeptide composed of glycine, glycine and L-leucine residues joined in sequence. It has a role as a metabolite.
73534	12.604745 16.737574 -2.176928 -5.416632 -8.755152 -9.377832 -20.070177 -5.0002728 0.22445555 8.380218 17.915895 -11.13687 -1.5979462 23.09705 4.4472504 4.3777432 23.071917 4.8240504 -12.767618 13.811301 -5.108097 -3.731613 -15.164408 -6.0402355 -10.823564 -3.9171598 -3.7378173 24.175898 -5.294958 -6.889038 5.773882 -2.92551 1.0661982 12.209019 11.961131 -2.7129893 1.1411643 11.770434 -5.318933 -4.365427 -11.989384 7.1578584 19.48191 -7.299959 2.4702702 -9.580332 6.894346 -8.741901 -6.6291695 0.44983968 15.492158 -11.550726 3.745171 2.4851384 -5.3115616 11.087536 -5.9285917 7.357902 -9.572441 -1.3572835 10.63859 -8.11545 -11.717215 26.245272 -2.0546818 -7.8080554 -1.0066599 4.534169 2.9434853 -1.5256687 -9.022596 1.1209292 -5.31475 -1.0861747 7.956255 -4.526217 -3.6824827 27.282318 15.187203 17.138983 -3.0564358 -9.565034 0.15237236 16.870483 1.9274302 -15.346935 3.4761472 -9.933654 26.644016 -10.723672 3.727472 -5.0154324 -8.175386 2.6540308 -8.815529 13.472506 -6.2310176 0.43591762 -12.278954 -1.6001204 0.8559255 -17.374134 -15.296552 -1.9553535 12.725202 9.583112 -1.0727782 -21.948133 -6.8911567 16.788078 -4.7810116 1.1330583 2.772344 -0.9293058 26.649424 -9.995593 -1.7376964 -1.8775078 9.989891 9.526775 0.48906183 2.5138133 -13.388529 0.11056699 21.29214 -22.394053 17.356903 8.216024 1.3223482 12.937131 -0.029093966 -0.7299178 -25.512323 9.836313 20.456995 7.7028236 5.857785 0.9405921 9.600058 14.544043 -5.4747505 -1.0466721 4.3563247 3.7406263 6.901622 -6.8059616 -14.606771 14.673573 -5.3560386 3.370066 0.8958267 1.2083566 -13.939908 3.010268 2.0235252 2.58163 6.7680554 7.35261 9.8729725 -8.198604 -9.8453865 -4.5138907 -16.824305 -3.2860322 -8.306244 -7.171319 26.693642 9.59755 -13.798703 -8.924018 -1.9746081 3.4070292 9.314796 -5.0918326 0.5542618 -2.234276 1.1141598 10.592682 -9.070453 8.573333 -1.0666574 3.3668098 -13.66611 -1.3198196 11.428191 -3.9764972 -10.207026 7.657825 -0.30748048 3.9604344 17.766268 0.3859341 5.518007 -9.658172 -2.400052 2.4888504 13.711254 -6.3732514 5.5472994 6.033899 9.594032 -0.26008308 5.7841287 11.373035 12.600331 8.661249 10.573539 -3.851899 6.4582486 14.963487 2.1493478 0.7773063 -4.432486 -6.3378096 10.458475 1.1595744 2.3026576 -6.163343 -3.5301614 5.105665 16.922098 -20.50927 -7.3053436 -8.894132 -9.726872 -13.0970745 3.4035127 -5.8396254 4.6696005 2.6321616 3.1334646 8.00992 8.73064 -3.0355678 3.246329 7.916405 -3.0074983 6.2679286 -4.399687 -10.520074 -0.67958474 -12.725764 -15.76915 4.4689393 -12.707469 -8.909974 3.0366328 8.58919 -10.886514 -3.7190762 10.059891 7.6233273 8.40321 -1.8765484 -3.9952805 10.913737 5.349491 -12.4597 2.2567966 -9.404143 -12.536607 -2.3009715 -12.326446 3.5861683 -14.122201 -10.489419 -4.665036 -1.9772676 7.9137707 4.136003 3.0719714 -4.9138136 -4.0555816 19.772154 20.906315 -9.147622 0.17195874 5.5060287 -13.663156 -7.66788 -24.099749 -13.200432 -17.190321 10.48573 4.8190756 -12.217006 -8.160865 -2.888095 11.3657255 -2.5748177 5.6809454 -3.9267607 29.252937 -0.5516155 0.95498586 -18.59518 2.3458323 -8.978002 1.6891023 15.323904	Vobtusine is an indole alkaloid fundamental parent, an alkaloid ester, a vinca alkaloid, a hemiaminal, a methyl ester and a spiro compound.
6599	-0.48842713 0.60005933 -1.2972037 0.07647713 -0.11730853 -0.29323292 1.6599451 1.5968878 -2.3040142 2.7349036 2.3159196 -1.6279315 1.2974808 -0.5170469 2.1756654 -1.396749 0.093515724 -1.1632524 -2.669476 3.0105813 -1.5259055 -0.76101273 -2.4359057 -1.704243 -0.615175 1.2954788 0.27138245 0.34512642 0.90735835 -4.352995 0.52635574 0.7924803 -2.1029706 3.5439644 2.7408109 0.08001788 -0.70431733 3.1784089 0.6499758 -0.30701804 -0.730882 0.48467484 -0.22389565 -0.3197144 -0.74569905 0.78390646 0.44267341 -1.3519166 -1.1156305 0.7773186 2.0155241 -2.220568 1.3006381 0.5407505 1.5340576 0.0664864 0.31902468 -0.41211647 -0.87659514 -0.16328505 -0.8003366 0.63365144 1.7519691 3.634688 -2.5197914 1.3893209 -0.7776338 -1.3512931 -0.5620009 -0.7114638 -0.94070745 0.30540407 -3.5679808 0.57112026 -0.8420127 0.14443177 -0.9662354 -1.2726841 1.5573553 1.0708609 -0.15954992 0.513734 -0.8141059 2.0286062 1.3970593 -0.0832655 1.6449249 0.25017023 -0.39078534 0.572675 -0.18867204 1.6082698 -1.3106115 0.81061316 -0.5144888 -0.2899593 0.14657246 -1.4304352 2.2389007 -0.5669356 0.24463701 -0.46057683 0.53958863 1.0464425 -0.59958136 0.74165636 0.88927245 -0.9831888 -1.3664788 1.834473 -1.8805333 0.2198008 -2.9840937 -1.4912013 -0.7846095 0.074726015 0.81244415 2.3669531 -1.8478744 1.4403672 1.4119434 -0.35841444 0.4299668 0.7454027 0.7711047 -2.7551932 2.9225533 0.99068606 0.64797986 2.1933312 3.338305 -1.4014881 -3.6971972 3.023009 0.34058428 -0.9914446 0.65707403 -1.0814985 1.7837484 -0.099011965 -1.7925644 0.75204873 0.53940964 -0.18449995 0.69535106 -0.15153554 0.14223102 0.9116756 -1.6095915 1.1345183 -0.1187931 -0.7882976 -1.8581821 1.3308988 0.01291056 -2.4637687 0.08591039 -0.6236119 1.5551448 -1.728734 -0.9098771 -0.93333364 -3.0805228 1.5538371 0.5142177 -1.3036395 2.7038283 3.481428 -1.0564586 1.0035313 0.8517281 -0.026318133 0.84545183 2.0711243 0.8018728 -1.1074377 2.1886766 1.747949 -2.1253495 -0.2063489 1.15321 -0.22186515 0.2948142 1.2464886 0.9472461 -0.75732726 -1.9961784 1.3388321 -1.2305237 -0.48555523 2.5435703 0.56064785 -0.3482704 0.19232056 0.55754054 -0.5105605 1.363512 0.2534714 0.91914546 1.8217082 1.3880861 -0.8826889 1.6729907 0.14962299 0.050647847 -1.3473068 0.6676949 0.53318346 -0.56080186 1.255502 -0.55956566 1.942938 2.6990905 0.51759535 2.9620636 1.5663302 -1.0015832 2.4245944 -0.14953381 0.27699536 -0.06880519 -0.8737786 -0.71808743 0.49203044 -2.0793314 0.0055672377 0.12184734 0.2898764 -0.24521059 0.178541 1.0152104 1.2776872 -1.729625 -0.2625653 0.52064085 1.6763685 -1.7093375 -0.912173 -0.70342 -0.17461972 1.694971 0.1519754 0.3723306 -0.74695444 -2.7183475 -0.22905378 0.4436655 -0.3765887 -2.1214442 0.70068854 1.3889621 0.03817735 2.4194393 2.39422 0.17693767 0.9131763 0.6683673 -2.0875156 0.3748678 -0.43837526 0.0049703717 0.2469035 -1.1762841 -0.9668996 -0.4153563 0.97523344 2.1256847 0.8508407 2.012543 1.9286354 -1.3747312 -0.6078274 1.9982504 1.3283212 1.3500831 -3.4722056 0.051260978 1.3487389 0.45695078 -1.9858439 -1.4199698 -0.99690914 -1.7640347 0.5074893 0.7251909 -0.694992 1.9110198 -0.5243859 0.27520144 0.75405043 1.5005425 -1.8462949 0.77515656 -1.162819 -0.71779394 -3.003953 0.46591082 2.1257951 2.763924 -0.31255826	Dimethyldithiocarbamic acid is a member of the class of dithiocarbamic acids that is dimethylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of a dimethyldithiocarbamate.
25202663	-0.101275675 3.077242 0.2815756 -1.6722769 0.56491864 -2.1054978 -1.2788717 2.8582654 -3.5985103 2.494037 3.3533497 -1.9988922 1.7987564 0.18108508 2.0824785 -2.5845356 0.25520965 -0.06871988 -2.7662468 2.938845 -3.728451 -0.22077996 -1.6519853 -3.778638 0.01721545 0.44297215 0.34443247 1.9051868 -1.097473 -3.830275 -2.1139731 -1.3238341 0.64703727 1.2195971 -0.20266302 1.7423218 1.7934656 1.6443434 0.7327021 1.281415 -2.5377831 0.20162316 1.7587672 -0.9423469 -2.5496662 -0.9755637 3.4815671 -1.70554 -2.692183 0.6814564 4.4924517 -0.048604384 1.9680973 1.7159147 -0.39255643 -0.92969775 -0.7336668 -2.8738532 -2.3169727 0.8378714 0.17995568 -0.11063052 0.32784936 1.5364199 -0.43780643 2.4202697 -1.6027898 -0.4651754 -0.6776352 0.4907577 -1.4182438 1.7007293 -2.8387291 0.6289687 -1.3484958 -0.17228983 -1.895918 1.266724 1.1743677 3.0506067 0.92440915 -1.5167761 0.68529683 1.2452927 -1.1137686 -1.1502757 1.6369282 -1.0336646 2.5021722 -0.3378595 0.3489467 -1.6634072 -0.5520676 0.8906573 0.07719277 -0.18444762 0.4438926 -1.1008935 -2.915359 -0.22166315 -0.67002815 -0.26106662 -1.7162275 -1.0832065 1.1991316 0.13681966 1.5537219 -2.6257598 0.5781456 2.3326542 -1.6708822 -2.0916007 -3.4196117 -1.1426287 1.016 -0.8191265 2.761093 0.46770743 -0.32318684 2.6252131 0.73543024 -0.9476215 -2.779152 -0.40960887 3.8116794 -3.7324967 2.2250843 2.8625095 1.7870963 1.2749189 4.3589683 -0.8531882 -3.4669416 2.4160154 1.5990124 0.0475481 -1.1216253 -3.4185414 1.1205399 1.1414856 -0.9581862 1.590051 0.8036941 2.3055203 5.374791 -2.5573459 -0.60633105 1.5107918 -2.535111 1.6699598 4.731946 -2.8744478 -4.7375455 0.48318952 -1.4351844 -0.11304608 1.1166048 -0.11863229 1.2769711 -3.8418155 -1.6379457 -1.1533995 -2.982557 -0.13129014 2.7927551 -2.1970465 5.951028 2.355178 -1.9725127 -0.54413265 -0.43653414 -1.1529028 2.97383 0.6488444 2.2342894 -2.1618013 3.302829 0.14586633 -3.2986028 -1.3697467 4.675724 0.30049825 -1.466476 0.2303422 1.9663026 1.1304255 -3.8388922 1.4166386 -1.2317874 0.16486849 4.332825 -0.17269196 -0.89514756 -1.8149905 -2.5259078 -0.79938596 1.9535466 0.835253 0.59490997 -0.31266743 -0.42868295 -4.9063473 1.9006863 1.7616158 0.32206804 -0.9411226 0.8453157 -0.8419019 2.575448 2.36257 -1.0561235 3.889216 2.4283607 0.5823411 3.3448496 0.599962 -3.488067 1.8717635 0.41322327 -0.82788867 1.8591877 -3.8901262 -2.464246 -0.8082281 -4.9821744 1.2282224 3.2711527 -1.0979217 -0.19207796 -1.0396708 1.2585782 4.5288253 0.3389798 -0.41411835 -0.9676561 -0.017591134 -1.6061177 -0.1906191 0.7059957 0.05324368 1.9271054 -2.998773 -1.1355665 -0.3435934 -1.2276336 -1.5854465 1.7509432 -1.0312394 -3.1168122 1.8827134 1.1825668 3.140398 3.2619452 -0.38331193 -2.059899 0.5182609 2.3948445 -2.5874171 -0.060846627 -3.2288835 -0.32237804 -1.3114284 -3.3050172 0.7397707 -2.5301192 -1.2975876 -0.6639222 0.99327314 1.9653058 2.1989765 -0.09928249 -0.4062677 2.1954212 4.1262503 4.6887965 -3.557442 2.2541885 2.9350507 -0.09944384 -1.0554721 -2.3594577 -4.3231626 -3.7398043 2.829318 3.2814722 -1.1560643 3.0120296 -0.16872664 2.0575495 -0.18869546 2.8774009 -0.073141806 1.987596 -1.6511014 1.5724516 -1.7419169 1.1269337 1.2139837 1.1177276 1.1146342	Phenylthioacetohydroximate is conjugate base of phenylthioacetohydroximic acid arising from deprotonation of the acidic SH group; major species at pH 7.3. It is a conjugate base of a phenylthioacetohydroximic acid.
193986	-0.8684374 2.0458834 -1.1176167 -1.8685359 -1.4839208 -1.1412308 -0.46387517 0.1340209 -2.491748 0.8156346 4.2205048 -2.7519426 1.7634529 -2.0528622 0.6325949 -2.5790462 -0.31665808 -1.3543007 -5.627838 2.9828005 -3.1420813 -1.6653769 -0.5123902 -3.0407763 -2.636059 1.4220217 0.31505433 3.0430553 -0.23466507 -4.01383 -0.6853757 -1.8244164 0.5799652 4.305277 2.780587 1.2483338 -0.91470397 1.321263 2.678636 1.628916 -2.641354 -0.61063266 -1.1821597 -2.6065512 -2.738564 -1.4793705 0.84371734 -1.0918443 -1.897555 2.3474085 3.2192836 0.6588434 0.9351421 1.4956077 2.5479445 1.2841257 0.69399655 -0.96357554 -1.5633386 -1.9564819 0.20473644 -0.6742993 1.4894645 2.7155879 -1.6639341 1.5162708 2.5845335 0.8997816 0.8292887 0.6018021 0.314902 4.1381493 -3.8115263 0.14612228 -2.1140492 0.57628584 -1.9973068 2.0140595 0.7178171 4.436934 -2.9882534 -2.0435371 -1.3591963 3.1309202 2.3213632 -2.0867617 -0.7049302 0.14197399 4.360737 -0.6975022 -1.1820612 -0.46219024 0.2329099 1.8087126 -0.47877038 1.107882 1.2570593 -1.3229119 -0.34259543 0.47629005 3.7550156 -0.5862284 -1.7219002 -1.6373419 0.5546775 -1.118691 1.1595151 -1.2854548 -0.9631798 3.5943632 -1.4184741 -1.1750537 -3.5388112 0.22976339 0.6860598 0.6767795 0.8555393 0.9071931 0.13660234 1.3045242 0.26931894 -1.2077103 -1.579095 0.35227597 -0.19564453 -4.008079 3.4899745 3.4462953 -0.18287805 1.5778896 4.4529014 -1.9368126 -3.1645768 3.9099302 1.9395392 -1.4151174 -0.80949265 0.28133702 5.0768538 0.6424191 -0.18171483 -0.3370168 -0.21753868 1.5995703 3.9734762 -4.584125 -2.355341 3.7866096 -2.2232182 0.1819453 1.1480662 0.54489213 -1.5435154 1.5362735 -0.6571761 1.1961076 3.2697232 2.1705806 1.3819157 -2.9389105 -3.1960394 -1.1904314 -0.9797159 -0.9976994 2.2025218 -3.286566 5.631848 3.2500257 -3.0796206 0.98272324 -1.231154 1.539309 0.69424623 0.27833897 1.0735755 -1.8744645 3.2572985 1.4203407 -2.4686506 -4.1706185 1.731049 -0.3566291 -1.7779621 0.87008387 0.99090207 1.8304076 -2.6618357 1.0764369 1.337012 1.3626027 2.479377 3.6429644 1.1402861 -1.2838242 -0.30928814 0.9771058 3.0198596 0.5541 2.3145595 -0.18047675 -1.1869837 -1.0013262 1.9786736 2.198543 -0.054812357 -1.6657056 -0.19048472 0.4926781 -0.058559775 1.5757293 -0.3091839 1.3202947 1.3712981 -1.5098277 2.7033992 1.4749289 -2.8652148 1.8003559 2.3321493 2.6469731 2.7883842 -1.0559493 -1.0360863 1.5352408 -4.594533 1.3020196 -0.86843103 -1.0678797 -2.046472 1.9205883 0.9165748 3.0595322 -2.381432 -1.3536078 1.4658886 0.7654067 2.232754 0.27149028 -0.30193195 0.24429514 1.6602366 -0.09446651 -0.15148544 -0.12804513 -0.74336547 -1.3824009 0.83733386 -1.4288012 -2.555085 0.5366901 2.1165028 -0.15109709 2.26019 1.6888995 -0.44251287 1.7091491 1.6660129 -1.7759527 0.31183594 -1.1281586 -0.22042519 -1.4943109 -0.8140422 0.11714886 1.287174 -0.2785951 0.8834587 1.3418118 3.143826 -1.2535594 -2.918345 -0.36313277 1.0452031 0.8402115 2.6193278 -1.5017831 0.2604222 0.44099906 1.0428649 -0.9569549 -1.7502434 -1.4998492 -1.7907052 0.98932093 4.244431 -0.30995616 -0.70750135 0.94166934 0.8832194 -1.3591952 3.0316172 -1.1200036 1.2020729 -2.1859853 1.6075683 -2.2627776 1.0993179 1.8531559 0.40267044 2.0651338	Chlormerodrin ((203)Hg) is chlormerodrin containing the radioactive isotope (203)Hg. It was formerly used as a diagnostic aid in determination of renal function. It has a role as a radioactive imaging agent. It is a chlormerodrin and an isotopically modified compound.
56834067	0.1665407 10.876577 -4.0542636 -5.5345526 -0.17920876 -12.5433855 -9.222936 4.3587375 -6.7110076 4.5836463 9.713078 -9.094028 1.8051853 10.761365 6.0307317 -3.088362 6.423173 2.205957 -14.477006 7.0974946 -5.75546 -5.99556 -1.1202838 -9.495285 -0.76631105 0.4601055 1.9660143 13.607653 -3.4681206 -6.1331377 -2.2455373 -3.3436887 4.396768 5.9041123 3.2915406 6.5820236 4.2491093 4.153892 -1.8154582 0.119988084 -4.085615 2.1974874 3.3942266 -6.683617 -4.0241427 -4.316122 9.216803 -4.977143 -1.0080591 5.370468 10.035122 1.4892049 4.654886 5.172501 -3.37529 0.19223846 -6.5885577 -5.173429 -4.4363055 -1.8736211 -1.1411507 -2.905514 -2.0549953 5.7034826 -0.8954889 1.8666449 0.5039995 2.8676817 -0.48637205 1.7062849 3.1921475 3.4394236 -3.2802246 1.4104269 -1.8470957 -4.576837 -8.682265 12.67293 8.6447115 9.899654 1.4650979 -5.5902286 1.9206141 1.8833213 -2.0776007 -4.0704083 -0.74213994 -6.314932 12.673368 -4.2116027 -0.29297808 -7.9550433 0.646463 1.2565496 0.5731678 2.8343616 -0.5736755 0.1281494 -8.852128 -0.10054717 -0.06778495 -8.100695 -9.678678 -4.7366076 4.291715 4.1257772 -2.1514482 -5.0382266 3.56625 -0.25208643 -4.6423593 -5.1749597 -7.5179095 -4.197521 8.429535 -6.25998 2.406879 1.4167901 2.5279565 11.249728 5.925754 0.34017342 -6.9110947 -2.1233356 12.579022 -12.524806 7.6557713 8.825953 -3.8193839 2.114683 7.615906 -0.1598801 -11.134687 0.7632477 12.053175 5.0229387 -2.4652767 -6.768448 4.918503 8.620269 -3.6676633 0.4315343 0.36275023 8.829927 14.261217 -11.746503 -4.031742 2.4729085 -9.957862 2.3196099 12.00567 -7.9462843 -20.719463 5.0864186 -2.906525 0.075741954 6.2470527 1.8620832 2.4662101 -11.395926 -5.7254233 2.5059657 -2.7272317 -6.068801 7.9911184 -2.8634675 15.607974 7.2468963 -4.7487106 -6.378089 -2.796934 2.5957594 8.045821 -1.474493 1.3069316 -3.6841304 8.598023 1.2214923 -8.966191 0.35606238 9.0648155 -2.200674 -13.235184 -3.114766 6.279241 0.8757965 -9.782042 2.4936361 -0.77212507 2.5096126 7.9741464 1.3475646 0.7489197 -3.044684 -8.226984 -0.6850859 9.473173 -0.19510812 0.40958297 -0.29024822 1.6760288 -12.1725 3.6102667 6.3489027 2.1900878 -0.9839596 0.7436244 -4.982661 9.451634 2.5267675 -0.7632904 10.016486 2.5171394 -4.2534237 6.994547 -0.12014437 -2.8081229 1.3473603 1.0019488 -5.459484 3.4948666 -8.8835 -8.470318 -0.5576176 -11.824616 -0.2480753 5.8336067 -1.2568175 0.045400836 -2.0269194 5.994089 10.807786 4.516815 -2.3339128 -3.7681472 -2.4606597 -2.9496276 -0.39662558 -1.3995526 -5.8875813 -1.9958576 -8.967911 -7.234492 -0.6517703 1.7313285 -2.8132339 1.603636 -0.9389707 -6.2139606 2.862187 4.8306403 10.432293 2.9839058 0.43280482 -4.3026323 -1.8345909 8.939378 -7.3092766 -1.594009 -7.5387993 -1.1347106 -7.93187 -8.127673 2.0516384 -8.965266 0.7671284 1.1210799 -0.15472206 2.6016073 4.904596 2.8067112 -3.9232624 2.8076532 13.021975 11.326674 -0.7949112 5.195641 7.6678176 1.2323623 -2.6012437 -15.815778 -7.3531175 -6.6748996 9.743013 8.219617 -5.4286633 3.8171284 -1.6643535 11.531629 2.6516578 2.4775763 1.8863802 10.297419 -2.178976 2.2891126 -8.658231 5.1106563 -1.889029 3.3405356 7.9915233	Chartaceone A is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a 6-carboxy-1-phenylhex-1-en-3-yl group at position 6. It has a role as a plant metabolite. It is a dihydroxyflavanone and a monocarboxylic acid.
51042204	2.968041 3.1848173 -0.45457432 -6.443187 0.788691 -5.66919 -4.7403383 6.016351 -2.9355478 4.781437 6.609816 -8.11187 0.44913328 5.1790695 1.8082682 -5.4279885 5.5155406 5.418593 -11.91518 0.16137232 -4.471597 -9.490403 -4.0643735 -8.926691 -2.7642221 5.759172 -0.74754065 12.752916 -4.7478347 -6.120749 1.2493422 -3.9038315 1.1758566 6.083695 7.012986 3.7479498 -1.8812512 10.59598 -3.7126107 0.43193203 -2.8001773 -3.5926385 7.1751804 -5.628728 -7.485871 -4.249659 1.2926749 0.4469107 -0.45797727 6.6351037 7.416846 0.6783315 6.98561 5.350491 0.55117375 0.6204376 -3.11926 -1.1302859 -0.43033648 -1.1671939 1.8071836 -8.748432 -2.5710676 12.661492 3.024877 -2.2248597 1.4269836 2.017418 2.43537 -1.5257188 -3.0138361 -2.6115308 -4.1888285 4.3863707 1.4280702 -1.422683 -2.2373075 11.421825 4.616349 5.1956105 -3.8702552 -2.8850586 2.475122 6.8021507 0.922093 -2.432223 3.884414 -2.3555653 13.166699 -7.010719 3.9406998 1.1708139 1.7078907 -2.712931 -0.6142125 1.4334663 0.65655917 2.1479678 -1.421581 3.2929702 1.7614677 -3.7047157 -7.8849516 -2.0258033 1.5124078 8.297067 0.7477263 -4.9571304 3.0236118 7.7675776 -7.178892 4.271085 -5.234371 -2.7078376 7.973934 -4.1502423 0.6298919 -1.18349 6.9579763 12.630697 8.078396 3.869235 -7.854376 -1.3011482 9.992424 -17.180225 8.271456 9.150336 -0.22667213 8.018626 7.6129007 -3.885062 -6.431389 3.618501 12.269281 1.4717388 3.7946384 2.8459048 10.609988 4.8780746 -4.886377 0.10509106 0.8044724 5.9795485 10.184334 -12.743334 -6.691921 8.727931 -10.5025215 -0.9778537 4.662073 -3.286503 -10.96929 2.7691708 -4.2507915 1.7350482 5.681899 8.183215 10.074149 -5.8034296 -7.2422643 2.1922526 -5.011816 -8.348059 3.4549627 2.2270117 12.2824745 9.508649 -6.545529 -0.10181174 2.8767865 8.60707 1.2569908 -0.5067002 -2.957727 -3.5732725 8.920246 3.8947709 -10.856985 -4.190749 1.9919286 1.1851705 -10.222098 -1.1164138 7.2222886 4.6941566 -6.764712 2.9244778 4.4795747 7.03596 6.9274826 7.3641753 -3.2607672 -2.5275483 -0.43351042 0.24441308 5.148166 4.363744 4.5090895 1.7808831 -4.1917787 -4.773756 3.2387943 7.3035026 1.9628088 -4.65106 3.0789096 -2.458379 3.260274 1.3812375 -2.466248 1.9500235 2.9375916 -10.729842 2.397792 0.112111986 -4.4595675 -0.7784008 3.6439004 -2.2995543 1.6287833 -4.8167872 -7.1957035 1.3024101 -13.546343 -1.4929689 -0.72552514 -0.8403066 -2.7789397 5.0574546 2.1950665 4.8617706 0.46571755 -3.5840955 -0.8126311 0.567713 7.7700906 2.3182049 -3.9848998 -4.6696305 -0.26488587 -4.965464 -4.8896084 -0.45745614 0.660831 -0.6571893 2.642527 -1.054867 -6.3549953 1.5685084 6.0467043 3.3976464 -0.9726423 1.7764312 -0.8497895 1.0478016 7.4299946 -7.777566 -5.487051 -7.131104 -2.1345098 -4.75949 -3.443884 1.0670481 -1.558116 -3.284276 -0.3191322 -4.7671185 6.69476 0.22818628 -2.4753714 -4.4050126 -0.20427577 8.482636 7.349518 4.7807345 -1.3957477 2.68097 1.7979462 -4.3528633 -11.467858 -5.881164 -4.6459303 3.965788 7.2648134 -1.2139724 -3.0211957 -0.37518302 12.496726 5.7750697 7.404729 1.0626642 12.833071 1.2466835 0.40404147 -11.231689 7.358534 -3.6781754 4.43206 7.6585965	Plakortolide N is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.
1388674	7.785269 7.7785764 -2.9047437 -3.0844734 -3.0531335 -0.45092896 -8.270757 1.1283797 -5.2896724 3.5854583 6.5237045 -6.263869 -1.7084155 10.084761 0.15024753 2.5756907 10.224162 1.9139864 -1.7445443 5.7073874 -5.425294 1.7078593 -7.1027994 -4.433895 -2.3372903 1.7479753 0.605589 11.49272 -1.0596967 -0.10159077 1.9955133 2.2515242 2.318547 5.2726636 5.4339614 -2.9195728 1.6181418 0.7362055 -1.7345791 -1.8188841 -6.598196 1.7590199 7.857632 -0.7433831 2.1880195 -0.8092855 6.318832 -5.604997 -2.773059 1.0139973 4.5319266 -2.118899 0.22043186 0.6260304 -2.082552 4.4413857 -2.0340161 1.2442274 -5.519403 0.049420148 3.0742023 -2.3641596 -4.297031 5.9840417 0.2950275 -0.026106272 -1.7966344 2.5429063 1.5388174 -0.8290771 -1.7047445 2.5046065 0.2721204 -3.3592494 2.1863427 -4.231867 -1.2068855 11.457445 7.798627 5.204094 -2.2855651 -5.165334 -0.7294268 5.4048324 2.9870985 -5.9935713 1.3642777 -4.6427703 13.1226845 -6.6544156 0.9716627 -5.514981 -3.8949623 1.7300711 -3.3360522 7.1881633 -4.147426 -2.048265 -4.7172294 0.5318848 1.4902742 -10.986618 -9.243851 -1.0891606 6.763965 1.995807 -4.4699817 -5.3549924 -3.875076 5.522457 -2.2092607 0.07685132 3.078616 0.583208 9.789649 -8.743075 0.9845154 -1.0634457 5.5235496 6.8544464 -0.19446813 0.563623 -4.876492 -0.7258076 7.989034 -7.395662 7.656147 3.3805037 -0.24235398 5.104368 3.0503137 2.5804095 -12.365901 4.8073473 10.306372 3.2176526 3.8582497 -0.4840016 2.1881046 6.622217 -2.2039387 -1.4491793 1.8658412 5.826777 1.455138 -1.6080396 -4.533913 7.4840937 -3.3803682 3.8145251 0.25175124 0.6740254 -6.828353 -0.21432531 -0.9507724 -2.85651 4.36104 1.3725263 1.3774945 -5.6243677 -4.313586 -1.4904416 -8.79837 -3.851264 -4.162851 -6.9792376 8.631342 2.845255 -0.7839657 -4.1709695 -6.7078037 -2.8551283 5.931598 -2.7136335 -0.76100934 -0.7556945 -4.45747 3.4515681 -3.2487793 4.7270436 4.5109367 1.2617997 -4.6846476 0.2228773 4.909502 -3.283338 1.0565425 0.08699814 -2.2962599 2.4243374 7.12686 1.0616207 4.806349 -2.9472911 -6.0277977 0.988693 2.4662092 -2.984979 -0.45982972 2.2873518 7.8631344 -3.1797621 2.701046 3.815318 3.6836467 5.692277 0.95831 0.22141054 0.42944503 7.703477 0.6152748 1.688874 -0.675823 0.6660125 6.780063 1.4056853 1.2586079 -5.6140733 -4.457078 1.5501697 8.171087 -8.36584 -4.0609837 -6.0638413 -1.6814535 -3.6439064 2.522565 -5.5073647 -1.2508985 -0.24287477 -3.0213647 -0.51168686 5.162829 -0.34820402 0.008755088 3.7160766 -1.9766209 2.7279687 2.6590104 -2.6850765 -1.5950342 -9.109114 -7.4822283 2.0483744 -6.5355573 -1.5357118 4.004999 5.2333755 -3.6476762 0.04942669 4.846254 4.9160614 6.3766284 1.0265526 -4.007007 4.7316527 5.425897 -6.899136 1.2279997 -6.6395583 -6.1334414 0.57268614 -5.542043 2.8785775 -10.800611 -2.258609 -3.044242 -1.990061 5.095196 6.5678787 0.912572 -1.3939277 -1.0868667 7.7548137 9.7313175 -7.3006597 -1.4400631 -1.1587144 -5.7358303 -5.2029696 -10.218926 -7.8623405 -6.578692 2.5935357 0.7760269 -8.36692 -2.3064978 -3.655075 5.504102 0.46709734 0.35892552 -1.5846018 8.60252 -0.13078937 0.7437586 -7.2691984 1.849362 -2.8504236 -1.418749 5.988987	(S)-tetrindole(1+) is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-tetrindole. It is an enantiomer of a (R)-tetrindole(1+).
14647151	2.7539716 5.382648 0.9980312 -4.707017 2.0759568 -5.7163224 -0.75977635 6.2926807 -3.2542367 3.3546388 5.2020054 -7.4846168 0.6693384 -2.1040688 -1.9213264 -3.6090353 -0.10432997 4.4706554 -9.110874 1.4014341 -5.303237 -4.441734 -1.8535389 -9.737636 -3.2989652 5.910778 -0.0053230524 6.7540684 -5.104486 -4.2774234 0.16321665 -3.2553878 0.34022826 5.185394 6.2338047 4.689998 -3.6951413 11.947142 -1.5033334 5.367466 -3.3551254 -5.319303 -1.2935061 -2.7461417 -9.748681 0.06744866 -1.1098708 2.228486 -0.84350985 4.4420247 7.1268873 2.2714634 4.8178835 5.311504 5.4401784 -5.8641524 0.9665489 -2.0273492 -1.0261328 -3.322181 -1.2521528 -9.197914 2.1626668 11.647273 4.324803 1.4376365 -1.4028597 -1.0577941 3.9715185 -0.7560948 -0.40142953 -0.34848106 -6.115321 5.74009 -0.7066807 0.035052404 -2.709612 5.0608144 0.745784 1.3662826 -4.8329988 -2.5646787 -0.5710769 4.926136 0.8302911 -0.20237096 4.5658655 2.9518712 10.017726 -5.1578336 1.6401863 5.335031 4.9967856 -0.6558547 -0.38181672 -0.8612644 4.3093295 -1.3757263 5.727406 5.304203 5.761113 4.6443205 -5.558318 -1.0632076 -7.7881794 3.395832 2.02289 0.39976493 3.9428153 8.987724 -4.633362 3.891637 -5.966653 -0.5579186 1.8095552 -0.36072353 -0.5999922 2.129189 4.9950194 7.1194563 9.84759 3.0947626 -9.088647 -0.42577982 2.9912174 -11.662379 7.3120847 8.946985 1.6944549 6.3914833 9.637177 -4.475758 -4.7035694 5.1778336 7.9499993 -1.8281987 6.350877 2.6156237 12.148479 1.0729315 -5.026713 1.4730542 -0.71666586 4.4822655 10.44656 -13.05793 -4.549246 10.475571 -7.5440083 2.5468245 4.531235 0.56613183 -7.716857 1.4839844 -4.6911025 4.3794665 7.1515574 9.880297 13.316794 -1.4307992 -8.784467 2.0604517 -7.3675222 -5.871358 5.9462957 -0.49819022 7.574182 7.719291 -5.3140483 5.173066 4.674976 8.390999 0.23720777 0.6879187 -2.5157893 -1.0087476 12.687329 4.519724 -8.1662445 -9.404301 0.5594747 0.63927513 -4.4658394 0.84525967 7.0440626 3.6648302 -1.0798298 0.026933908 3.9717221 6.1781883 2.8664145 11.320524 -0.64591557 -1.1891757 -1.4073247 1.7340392 2.2771807 5.4677167 2.0885236 0.86570734 -7.736214 -1.9490482 4.819671 4.1867647 2.2043686 -5.163059 0.7749593 1.4629766 1.3862422 3.539679 -3.0583339 -0.61682993 4.0088763 -7.252024 0.6641713 -0.79494315 -6.6360865 -0.40550438 9.015262 -2.5372603 -4.400049 3.970979 -4.710599 5.06395 -14.165372 0.4772975 -4.2465787 0.7952702 -5.926474 4.752085 0.41855747 2.6124794 -5.475264 -3.1578915 -0.7250077 0.75282425 9.934005 -0.8947912 -3.9628477 0.6394411 -0.6160954 -2.0523844 2.5384815 -2.0428243 3.5751748 1.5786345 1.4184235 -2.4508107 -2.146686 4.943655 4.9127064 -1.1103307 -1.8975668 1.1146243 1.3267057 -1.050011 3.8236976 -7.3727136 -5.526256 -3.0549226 0.7474978 -5.3308926 -0.3806866 -3.5721257 5.6161146 -0.9117611 0.85166204 -6.369688 5.4249535 -3.4740283 -4.19283 -2.0351439 3.1540463 -0.032668978 1.6211053 9.429846 -4.2913413 -6.167228 5.189987 -3.054186 -2.8942792 -2.4282622 -3.9743001 -2.4109595 6.3847294 1.3788061 2.8558958 -1.7117145 4.776476 3.4254901 7.1295776 0.23792289 4.7817073 -0.45744002 2.8316002 -6.2713957 3.7004247 0.34682158 4.5182285 5.495689	Hexadecanoyl phosphate is an acyl monophosphate in which the acyl group is specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a hexadecanoyl phosphate(2-).
122202618	6.0957355 4.444237 -0.89373946 -2.9961593 -4.2076664 -2.451335 -2.6621845 -1.0164683 3.2000759 6.31374 6.5628576 -5.462394 -2.9372137 11.060127 2.807699 0.77382946 12.511184 -3.549279 -9.347718 5.4613724 -2.3529081 -10.848709 -6.4410586 0.8055821 -6.696847 2.8424761 0.81119645 11.550131 0.62481034 -4.8340626 2.6696703 1.6147441 -0.9133092 7.044676 9.7745905 -0.4291115 -1.3932402 4.4498467 -3.9678652 -1.372473 -6.855121 4.496062 11.649996 -2.390377 -1.946205 -0.76291007 1.439984 -0.2968566 -2.2967517 5.4722953 5.5030646 -5.671811 4.331796 0.43959498 2.5433738 7.837889 -1.1765434 7.5727763 -2.335575 -1.0222574 7.4294105 -5.4690256 -2.7470887 10.797753 -4.0812984 -3.7801816 1.8573989 4.3340354 0.9726621 -5.1593494 -4.9394636 1.0365249 -6.8166056 -1.5248895 4.1512485 -3.5941067 -1.0197439 9.002495 4.583798 4.6502223 -2.7603464 -1.9430696 -0.64478683 6.318871 2.386271 -4.197083 3.2161283 -5.6212096 8.04487 -2.921977 3.5057266 -1.1413336 -3.2933176 1.7175372 -0.76683164 4.4990907 1.5336152 3.538941 -5.23992 -3.4586668 2.5056374 -8.353868 -6.5957804 1.7605547 7.279184 5.325397 -5.076124 -7.1211524 -3.4023192 7.4828787 -7.0410695 4.851173 4.4129725 -1.0828152 7.4604897 -6.238994 0.2937024 -1.1173598 5.548959 7.089537 2.331161 2.7721062 -3.289814 -2.2489371 7.6628265 -10.310756 6.9328904 1.8559856 -4.0901423 6.7367525 1.0681821 1.2902459 -9.575162 2.813942 8.977814 3.6879308 4.22225 1.8982981 8.2855015 8.451492 -4.961134 0.075901285 0.00694257 2.7803004 3.3505414 -4.9905787 -7.1625414 6.204008 -4.6325545 0.3408807 -3.3757892 0.024022803 -6.678726 2.523175 4.5890036 -1.1808214 5.4445953 4.689463 6.0939136 -5.2106824 -5.468321 0.95729995 -4.6511707 -1.2163788 -8.662915 -0.12883557 10.109483 2.7606637 -6.678056 -4.788339 0.67413735 5.5172033 2.0246408 -0.3425265 -2.9671237 -2.6469278 -0.9474109 5.9179792 -0.9453311 3.0305297 -3.6990302 3.95154 -6.0043488 0.47026253 3.1285985 -0.6449225 -4.229082 0.039343093 2.2669983 0.87116987 6.170715 3.824736 2.819176 -4.7580366 3.712068 1.462636 4.575661 -1.8229172 1.9593004 3.4071107 3.788367 1.9153548 3.4478598 6.9862785 2.8317294 3.4106815 4.01185 -0.7412192 3.4015827 6.088834 0.92135173 1.0215225 -5.437379 -5.132849 2.0840318 2.2420304 -0.2578342 -1.6369979 0.2751579 0.752179 4.5970755 -5.745652 -3.8092463 1.1053262 -0.29530644 -7.3950124 -2.5492682 1.5335846 1.9854225 4.526175 0.034639582 1.7816877 4.11516 -2.5886002 0.22927795 1.940528 3.2404225 -0.13988838 -2.663552 -8.651077 -4.3455286 -0.06011545 -4.501859 2.7082605 -4.779441 -1.7134748 -0.7718839 4.455437 -3.68111 -4.564014 1.1697344 1.5048035 -2.4291961 2.1455665 1.2687763 8.189158 4.5122156 -4.0956407 0.9093971 -0.3409618 -8.081769 0.9518201 -5.305622 -0.40865508 -4.366169 -3.6224926 3.2627277 -0.3568252 4.29046 -1.231748 0.8901824 -1.5102234 -3.4979112 6.611617 6.3844986 -1.1786996 -1.1599003 1.6820376 -0.7247014 -3.9617987 -7.863204 -4.2704363 -0.36292672 1.3407891 -0.29006055 -6.372715 -9.447469 -0.6509132 8.034293 3.1735697 2.5951703 -3.985099 13.054928 2.791903 -3.4634693 -12.295912 2.7526379 -2.5215635 1.0055778 6.280711	2alpha,3alpha-dihydroxy-ent-isokaurene is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries two alpha-configured hydroxy groups at C-2 and C-3. It has a role as a plant metabolite.
131708358	7.353859 12.283846 5.5400987 -14.713267 4.0469975 -12.676043 -4.4161 13.715357 -8.228273 6.5654607 13.092505 -14.89095 2.0652916 -8.130985 -4.354185 -9.77481 -3.9011211 10.093601 -18.270197 0.077981636 -14.500164 -10.202772 -2.1444335 -24.42444 -7.284338 14.209399 2.293873 14.59737 -12.603562 -13.17388 0.72400427 -11.494647 -2.9714274 12.222119 13.346151 11.151964 -8.519905 27.2402 -4.277033 15.384664 -7.1363597 -14.831239 -2.1054819 -6.4944553 -20.114677 0.37275708 -3.5610487 6.690728 -2.9793782 11.667921 17.81657 7.2645817 11.591366 11.888388 12.772279 -13.756719 4.848854 -2.90195 -1.860917 -6.3709254 -2.2404213 -20.365494 5.0791163 22.928623 9.699578 2.2370472 1.9938306 -3.8184047 8.995603 -2.178259 -0.37429267 -0.7463821 -12.041562 10.937562 -6.2336802 1.0482424 -5.49351 9.442236 2.1142569 5.122093 -14.343718 -6.7843966 -0.5150156 11.785857 4.705182 -1.8152426 8.707065 10.820163 22.932371 -9.90564 3.870254 12.305053 9.172723 -1.1036977 -1.1520786 -0.024759382 7.2062497 -2.5899343 10.196512 14.001332 12.171609 10.142827 -10.710396 -2.9573243 -17.587162 6.123786 3.1287925 0.32017666 5.968163 19.261599 -10.3644 7.040235 -16.240585 -1.0503997 5.6561503 -0.040327452 -3.2528486 5.8207693 12.619125 16.219416 23.22969 5.361484 -17.503681 -2.4339876 9.125521 -28.16901 17.26992 23.361702 4.0733843 13.759976 23.084211 -11.413992 -9.983318 11.327008 15.737493 -3.9327574 8.9209 5.159545 28.366522 -0.71527374 -11.368112 0.06705576 -0.5891086 11.446868 24.732918 -29.86301 -6.976677 23.515839 -16.101385 3.4381454 8.311279 1.7023828 -14.562966 3.6152613 -9.87321 7.565129 14.825926 22.092258 29.080835 -2.495986 -22.094189 4.3256197 -13.818838 -15.522878 15.71379 -2.390476 15.434214 17.18993 -13.581954 14.107054 9.419547 18.70006 -1.5008621 0.5134255 -5.439414 -3.5501187 29.321238 12.587664 -21.09854 -27.146374 4.1958084 3.014942 -10.7640915 4.084533 13.644499 8.54516 -3.2395186 2.8152976 10.368114 17.301712 6.4300427 26.770811 -4.4014564 -1.702773 -3.9176214 1.8146422 2.9738204 13.371646 6.777846 1.6188784 -17.513906 -4.1741505 7.880334 10.853442 3.4697134 -13.1649475 3.050993 2.4417875 1.7853885 5.4433 -7.811147 -3.7454388 8.895925 -15.659394 -0.3278774 0.085798614 -15.543291 -2.9274876 19.762747 -5.248465 -6.439638 10.736571 -11.375304 9.709753 -35.753227 1.9369069 -8.941326 1.5553488 -13.7125 13.476962 0.08946717 6.262944 -12.858721 -10.768186 3.1055605 1.0586455 24.006397 -0.21483591 -8.3681965 2.395535 2.1841621 -4.957751 6.2480497 -7.623136 10.281918 4.262475 4.482869 -3.8753853 -6.3200636 14.184279 12.737435 -0.23133892 -1.44128 3.3284273 0.8927646 -4.6556716 12.447236 -17.000616 -11.148532 -8.120729 5.1782813 -11.954187 0.43599707 -9.253239 12.797278 -1.5861863 0.347267 -10.94022 16.33465 -8.834958 -9.337518 -4.568773 6.209858 4.259263 6.795636 21.348385 -7.146883 -12.212197 12.204949 -5.8994465 -7.784573 -4.175605 -8.275351 -4.5212245 19.358309 5.584685 4.419683 -2.6172569 12.195049 7.866063 20.949238 4.1586056 13.972313 -3.031974 7.6504817 -15.105306 6.8964105 -0.1768758 10.671539 11.638376	N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine(2-) is an anionic phospholipid obtained by deprotonation of the carboxy and phosphate groups of N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine.
44260134	6.6673193 9.321255 4.629521 -15.215468 9.731001 -11.461136 -4.375112 13.524817 -11.421996 7.152287 14.445136 -19.293716 2.3026059 -3.1167493 -3.1074638 -10.596682 -6.672314 10.6247015 -22.679966 -0.4538331 -13.897907 -12.214451 -1.8732657 -26.807467 -8.301535 19.102924 0.3827515 18.312025 -13.044301 -14.437315 1.844645 -11.555556 -2.4688125 12.716488 15.212392 14.263202 -11.329282 33.64277 -5.704463 15.576355 -7.1677775 -19.796366 -3.3602374 -5.4854136 -23.560724 0.8819601 -2.3816898 5.0918236 -0.80066705 11.334653 17.633188 5.604925 14.708101 9.835699 14.176183 -17.376497 4.7071953 -2.7915876 -0.9773907 -8.927709 -2.8343775 -24.180477 6.687716 26.675936 12.914145 2.632887 -0.8486363 -4.485137 6.9973636 -5.546681 -2.0410216 -3.0541766 -11.156622 14.2280855 -3.4987183 3.1613927 -5.721891 11.212591 2.4330282 5.059893 -15.177033 -4.479293 0.4846598 14.179705 3.717913 -1.8576143 11.496583 8.325139 27.491472 -10.322909 2.8365169 13.97414 13.34103 -3.9286628 -0.2965352 0.7809776 6.406834 -0.26606798 12.628949 18.468473 12.87931 12.580313 -9.37022 -1.1513852 -20.966782 9.159954 3.5059967 1.0840836 9.827146 23.353943 -14.015989 10.4147005 -19.506762 -3.2003818 8.022198 1.7513673 -3.4639862 7.9170613 13.164465 20.272078 26.917906 8.034639 -19.904203 0.16214763 8.448417 -36.455902 19.244553 26.561472 3.5507874 15.81693 25.065735 -15.22947 -9.876746 10.422241 14.976623 -3.9853587 11.721687 5.6148653 31.375042 -2.1625226 -14.6986265 3.2971437 2.0401657 11.224558 27.219107 -32.271 -8.315545 26.66993 -19.235899 2.9943235 9.612328 0.1730299 -18.162088 6.1079893 -13.072685 9.881719 12.221756 24.45002 33.29463 -1.4969323 -19.918186 7.1753182 -16.1252 -17.098242 19.175184 1.2458296 12.826446 21.150238 -10.429439 16.996635 12.364284 23.366497 -1.7634878 1.7834184 -5.65209 -2.6837273 35.12133 12.50451 -26.4069 -30.888542 2.8416667 4.52166 -11.071852 -0.86144555 16.928383 10.27491 -5.795987 2.4232981 10.961076 19.717625 8.905266 29.70933 -7.3684216 -3.2895045 -1.7705834 2.2640114 -0.038473874 15.63022 9.680299 3.0605643 -16.825499 -3.711893 7.9663687 7.4247227 6.6933584 -14.8431225 1.2623606 0.74869704 2.0011516 3.2462282 -9.218642 -3.7281833 9.398308 -18.297775 -2.8360503 1.0423828 -15.5047035 0.47293496 21.144766 -7.940113 -7.7593226 12.065703 -11.05701 7.9663253 -38.128002 0.74866134 -12.040706 -0.68236643 -12.519964 16.473684 0.9512325 5.965461 -13.526418 -10.681534 3.9035718 0.35696876 24.670858 0.92578995 -10.478757 3.3053012 -0.9572451 -6.2846994 8.609209 -7.8754516 10.626647 7.5154347 4.9263296 -5.6937 -7.0598297 15.723967 10.839928 1.2378725 0.5582296 5.185561 2.015845 -5.6560855 11.697833 -16.890396 -15.006308 -10.590541 5.8307276 -12.4097 -1.5784312 -11.399916 16.834982 -0.88092685 1.7396803 -14.810901 17.557283 -7.697456 -12.039554 -6.98182 5.4860187 3.4471316 5.489545 23.924744 -8.918739 -12.046089 15.307004 -9.350733 -7.9277124 -5.1539397 -8.575731 -4.290171 19.995056 7.4284687 5.348829 -1.0953718 13.131537 9.899733 20.590986 6.782526 13.6670885 -3.2017186 9.955003 -17.74649 6.763397 3.7684379 10.79477 12.940293	N-tetracosanoylsphinganine-1-phosphocholine is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is tetracosanoyl. It has a role as a mouse metabolite. It is a N-acylsphinganine-1-phosphocholine and a sphingomyelin 42:0. It derives from a tetracosanoic acid.
9588170	0.053172633 6.332935 -7.8783274 -0.78183603 -0.33889425 -9.427076 -10.151037 3.652997 1.9031261 3.789877 6.7828617 -12.493006 -4.925229 13.659892 1.2573704 -1.6531805 8.3967285 -0.91626215 -16.06989 11.070886 -9.211998 -3.6073039 -6.462611 -8.149177 -4.028814 -3.122508 -1.5182803 9.694932 -4.0499105 -4.499095 0.7300432 1.5091054 3.164174 10.065285 5.6907024 3.0527744 1.1462138 6.7210646 -0.9270052 -3.219191 -3.128727 3.9450784 2.1021392 -0.57221395 -4.682146 -2.4842563 6.752678 -5.0522866 -0.16825037 5.3185544 6.1410275 -1.1108632 4.3430347 5.4670463 -2.1223474 1.9249078 -3.7499495 -3.2738814 -6.2268558 -5.4307365 2.6388958 -2.6877902 1.1849205 5.8385983 -6.855383 0.5873444 1.9312664 4.6806226 0.7755727 4.824786 0.74584055 1.089551 -4.244643 -1.5672288 -2.800355 -5.150717 -5.8993163 12.291282 12.930713 10.886731 -1.9947187 -8.023707 -0.6674676 9.452316 1.1062673 -6.1254735 0.62765 1.8816824 14.354262 -7.39245 -3.7910752 -4.7456427 -3.159316 1.5459238 -3.4695807 3.4078517 2.734542 -5.4936543 -3.5280774 3.775353 -1.6491218 -5.1494913 -10.209956 0.40560794 7.1010785 1.4393388 0.7281268 -4.03272 -3.3859954 7.9887815 -7.7322135 1.2024838 -1.0460658 -2.1786165 10.136086 -7.570172 2.1648283 4.4989963 4.7831993 10.679919 5.766679 -2.150475 -10.307372 -3.52403 7.050136 -6.3384027 15.305454 5.403519 -2.312207 6.764419 8.53392 -1.5422766 -12.49071 9.122549 13.8446455 1.6290154 5.819551 -1.5062691 7.358502 10.182633 -4.46644 -1.9796643 -0.13890183 5.182603 11.743362 -5.0955606 -8.656554 12.07588 -7.6302133 1.2283798 7.1982417 -3.0903754 -6.9528484 0.8208635 -2.3313034 0.5265857 10.494405 3.7625477 5.298588 -5.9640017 -6.676162 -3.707273 -12.551599 -0.8953912 1.7466305 -11.214628 16.585367 4.0610547 -5.653921 -3.7409637 1.3470032 -1.1537076 12.215499 -3.0119352 3.0160236 -2.1046531 5.6886406 6.1358676 -2.9256551 1.5496897 5.265956 2.773724 -3.4093883 -3.1248033 8.704034 -0.6521624 -3.6524808 2.4643273 2.5969706 1.8605047 12.747338 1.0434351 2.466201 -1.8006532 -5.434927 -0.23778422 2.0563774 -2.4481356 -0.3785169 0.58241457 1.7115949 -7.5922627 3.63844 5.9179287 1.8454279 6.2832537 1.7442473 -3.075767 5.707847 7.596897 -2.4106276 6.0746775 1.212159 4.781176 7.886848 5.4086676 -0.36507323 -0.20377795 -6.9796753 -2.555486 1.9139981 -11.245772 -7.6872625 -1.9160848 -8.296087 -5.100879 2.2891703 -3.6584086 2.0287995 -1.2717537 -0.719228 9.510096 0.9039164 -0.95323455 -1.2526971 4.2656555 2.0223055 4.0335426 -0.6272572 -0.9821024 1.2232913 -10.727888 -6.8594084 3.2724633 -2.6584425 -3.020772 8.08716 1.9090985 -6.4662495 -1.0823841 5.98744 6.0298505 8.001986 1.2681127 -7.781471 2.6511426 4.5607677 -12.2550745 3.8110986 -5.6929965 -2.9534626 -3.8682823 -5.4991384 3.8672698 -8.019249 -4.509383 -0.6982504 1.6167091 1.7440608 5.0014615 2.392404 -2.027509 1.5582771 9.775476 14.931292 -5.767874 1.6909415 -2.2993288 -2.644954 -4.7912726 -10.41042 -6.8821797 -5.0266757 4.979755 5.9778423 -9.295601 1.0047253 -1.4363658 5.2668777 -0.4236435 5.2820683 -5.8726654 14.075409 -6.3620815 0.90311193 -10.737077 0.63452774 1.5549691 2.166823 6.604123	Gemifloxacin mesylate is the mesylate salt of gemifloxacin. It has a role as an antimicrobial agent and a topoisomerase IV inhibitor. It contains a gemifloxacin.
169235	-0.38707083 1.3892391 0.24326983 -3.6840343 1.0276456 -6.1049986 -1.0393298 0.5296571 -2.6166828 1.2153056 3.7163339 -5.7872043 0.117720455 3.0309362 -0.49923074 -2.2261548 -1.9491986 -1.0378331 -8.35929 2.2161622 -3.970915 -5.1666093 -0.21538796 -3.2095869 -2.8481002 1.4970663 0.21728814 7.6098647 -1.5958241 -6.092987 -0.16569784 -5.2839904 -3.1482873 2.492037 4.3643913 3.9450788 -2.1646168 6.8597646 0.10974778 5.424047 -2.7602582 -1.4959769 -2.2096748 -1.499408 -7.5035744 0.13983452 2.4540086 -0.47215563 0.67642146 2.3717437 5.1475506 0.15189195 4.1155066 -0.041673407 4.229588 -2.161476 2.8622012 -0.36119908 -2.1728847 -3.2780507 0.2769324 -5.275715 3.46861 4.6260076 -1.9505018 2.6327183 3.371122 1.2111418 2.302707 -2.9684906 -0.23437923 4.2316527 -5.84415 1.492836 -1.6092783 0.36534202 -5.5473247 1.7152617 1.310546 5.43014 -2.6851976 -0.1543841 -2.7253118 3.480487 2.406549 -2.754611 1.621083 2.2455354 4.9376607 -0.44356996 -3.069322 0.77995443 1.5519533 0.49891537 -2.4782069 3.3824103 2.1645074 1.4289743 0.097285256 0.78218657 2.2265646 -0.8281224 -0.71754134 -1.5913594 -5.771201 -0.5954225 -2.3375487 -3.3454375 0.981547 5.404033 -4.648374 -2.4072292 -6.9192452 -0.4359848 2.0262566 4.05708 1.147772 3.17759 1.39448 2.4535134 4.9426856 -0.9278871 -1.6061428 0.09688715 -0.07747768 -10.307577 7.860755 9.344832 -0.49331117 3.0605237 6.1515965 -2.8891196 -4.512039 2.17984 2.141016 0.71424997 0.1227 0.7589587 9.38051 1.1996846 -4.25396 0.17876223 -1.362246 2.3857996 6.91458 -7.21908 0.8398164 3.716452 -3.0548716 -0.17167051 0.8736264 -1.0119927 -9.050115 1.4924475 -1.0233643 1.3236033 1.610161 4.006563 7.3185267 -1.5780449 -4.551817 4.2141714 -1.6163168 -5.7733526 1.7736048 -3.6250892 3.2239978 5.333142 -1.4697309 3.1446285 2.548914 6.800854 0.96355605 4.680235 -0.18495318 -0.6377727 8.577149 3.901344 -5.264186 -7.4478574 3.611548 0.47966778 -3.243261 -2.8605716 3.3327332 1.0359652 -6.960259 4.2252135 1.3929125 5.0508304 7.208528 8.803853 0.8650214 -2.5358148 -0.42855883 -1.2088587 2.1310303 4.1877804 1.8287991 0.12402595 -3.404048 -0.58444935 1.3556002 1.7734812 1.9261919 0.41524678 2.740853 -0.17828766 3.5800586 2.6777768 -1.2898086 -1.4267845 -1.067184 -1.1027478 -1.3696895 1.2793329 -2.1986628 0.4443674 4.026195 -0.1156611 -0.8698444 3.4059393 -2.8402016 1.5422457 -7.1702986 -0.9018995 -2.173399 2.0568562 -2.4847913 1.9188617 5.322839 3.9773095 -3.564514 -4.7375336 5.372619 0.8989134 5.1358013 -1.2140762 -3.4656124 -0.62095565 -1.0011617 2.8850062 2.0278392 -1.6231154 2.647895 -0.5830827 -1.5002214 1.7335931 -2.423736 -0.12439015 2.8339076 3.9625425 -0.9871247 0.5827122 -0.44774646 -0.20373112 3.8244882 -0.47016978 -0.518192 -0.8800484 3.5322425 -3.7195897 0.25401893 -2.189864 4.337281 3.261408 0.8072946 -1.6449708 3.6235843 -1.1463699 -2.3364346 -1.2369943 3.4858267 4.968374 4.442699 1.7001367 0.9315097 -1.0534959 -0.4242115 -4.520059 -3.55071 0.2952752 -1.581314 1.5961671 3.367548 1.9529332 2.8082535 -2.130437 1.1215966 -1.6672091 7.691598 3.173769 3.8738432 -5.2651873 0.370721 -7.968798 -2.872941 3.247017 2.562199 3.1345308	Isovaleryl-L-carnitine is an O-isovalerylcarnitine that is the 3-methylbutanoyl (isovaleryl) derivative of L-carnitine. It has a role as a bone density conservation agent. It is an O-isovalerylcarnitine and a methyl-branched fatty acyl-L-carnitine.
5191289	-1.4315097 3.95858 -3.3105793 -2.2323978 1.5319724 -4.8070297 -7.6847925 1.8086011 -2.1358619 -0.0116249025 4.8069396 -6.909928 -1.323948 6.511315 0.29110265 -0.4337787 1.0054314 0.15588155 -9.343343 4.2978945 -5.9771547 -1.751667 -0.42057022 -3.6130733 -0.4170342 0.3484174 -1.4859368 4.311774 -0.5528617 -3.5433362 -0.0315641 -1.7049401 2.9469838 3.7063348 0.008889284 2.6857638 3.0128412 0.7841172 -1.0718431 -0.65338814 -2.2103717 -0.0965451 0.69433916 -3.8879516 -2.8540468 -1.1378887 4.870286 -3.5242505 0.28295478 2.068907 3.6999474 1.0683365 2.6502285 1.8832436 -1.4361712 0.33006996 -1.3122137 -4.089226 -3.3166392 -2.1890705 -1.2283319 -1.5517371 2.2400198 2.868926 -1.9520239 0.49557132 1.503927 2.123818 -0.8893469 2.1397514 0.9568038 2.9854333 -0.8674196 -0.91266406 -3.390828 -0.57084006 -0.25889486 4.640034 6.151824 5.3145704 1.1444412 -1.7509758 0.18820654 0.20243022 -0.11506933 -1.6422313 1.3330882 1.665311 7.766593 -2.296217 -3.063416 -5.3123994 0.057485193 0.36666733 0.098603986 3.4918506 -1.1524297 0.78693336 -4.373858 2.4866643 -0.028393239 -2.0438435 -3.1684992 -1.3557659 0.8921896 0.027208462 1.0726949 -0.10711217 -0.94598746 2.1542397 -1.3899261 -3.7445323 -2.5586305 -1.296713 3.8936534 -2.8747 1.7042222 1.8851128 0.57212 4.20463 2.9332747 -3.3063498 -4.9907656 0.32840475 2.3396187 -2.4852166 4.8820944 5.0681553 0.46820858 0.6807905 4.853314 -0.7851269 -6.6994042 2.5162315 6.6675806 2.37223 -1.4311258 -1.609062 2.7416596 2.9036202 -0.8890571 0.12927632 0.44545954 1.482489 6.217309 -7.035792 -2.8099597 3.727225 -4.74617 0.89437646 5.2110085 -2.7367187 -6.74754 2.0326939 -0.9343111 0.13556406 5.045809 2.0625532 -0.62490577 -4.5103292 0.03210695 -2.1717153 -4.5555463 -3.5304797 2.0153246 -5.1316977 8.501485 1.7747751 -0.9175009 -0.9248339 -1.757202 -1.7995471 5.8440413 -1.5491043 3.350186 -3.6079893 3.830187 -1.3221241 -3.7445576 -0.7132534 5.3587704 -0.09653539 -2.7202578 -2.185958 6.1998854 0.68510705 -4.31562 2.5760787 -0.13346408 1.2408413 7.3684425 -0.152906 -0.9467902 -3.1071494 -3.1313703 -2.1964169 0.40500042 -1.644868 -1.5885612 -1.1144776 2.8327873 -4.3165417 1.4447691 0.50961864 0.10570054 1.769083 -0.526965 -2.5451124 4.505121 0.57982683 -1.4299623 4.178193 1.5429534 3.322458 3.3411694 1.5137348 -1.4091328 2.715746 -2.8246205 -1.1603513 2.6763902 -7.488623 -5.327905 -2.6694217 -6.08486 0.53025913 1.6926512 -3.77493 1.2778659 -1.9977409 3.166314 7.5863647 0.8207711 -1.4837769 -0.90536386 0.55235165 0.7899382 2.9312956 1.2350736 0.3747092 0.8606839 -4.4134483 -2.801032 2.3460832 0.28579402 -0.52728283 3.3611648 1.4551214 -4.386468 0.52410764 3.149642 4.2811413 4.751362 -1.0996019 -4.815459 -0.5545554 1.9935458 -2.5781906 1.1907694 -3.558507 -0.1519396 -0.6858766 -2.2947745 3.9651365 -3.6305494 -0.5158595 -0.4561003 -0.3258174 0.64162606 2.393079 2.1217723 -2.368547 0.78397256 4.5779314 9.400612 -2.4786484 2.7745504 2.146355 -1.8859076 -0.6921861 -4.7518854 -3.7555208 -3.0673552 4.6222076 3.3135939 -0.567039 0.99005437 -1.8764055 1.5584681 -0.7341021 2.1405852 1.5777564 4.753374 -5.1713 1.9668689 -3.8191407 0.02817531 2.8410413 0.31887352 1.8766944	1-(6-chloro-5-fluoroindol-1-yl)-propan-2-amine is a member of the class of indoles that is 6-chloro-5-fluoroindole in which the hydrogen attached to the nitrogen has been replaced by a 2-aminopropyl group. It is a member of indoles, an organofluorine compound, an organochlorine compound and a primary amino compound.
151276	-2.4713728 1.5274459 -0.8486341 -1.0500792 -0.12945278 -4.0200634 -3.0314746 0.66287315 -2.4211318 2.182274 5.131135 -4.3974485 1.7550898 6.4980044 3.5604339 -0.594353 2.89834 0.87719107 -6.510339 2.5873632 -1.5505105 -1.8810327 0.4893368 -3.5766313 -0.41988778 -0.40791643 -0.12824479 5.7134304 -1.5348877 -1.0015357 0.14288534 -1.5292568 1.6809587 1.8537129 1.2798961 3.277132 0.8607404 1.5380255 0.5599014 -0.54125774 -0.21973497 -0.06996544 0.0020554066 -3.3309846 -0.004145682 -1.9570868 4.576737 -2.9047906 0.4058498 3.1953342 3.4727867 -0.48183134 2.6189215 2.010489 -0.36278272 0.69156456 -3.6206348 -2.376027 -2.1020846 -0.6130193 -2.0283535 -1.1697327 -1.6410367 2.4072254 -0.39122927 -0.77534413 0.6058292 0.15622595 1.0692098 0.7923686 1.5884968 0.3023425 -0.51273096 1.4130521 -1.2363738 -1.2159997 -3.5343294 4.4342093 3.4544878 3.7835011 -0.43523252 -2.4827616 0.14755142 -0.17620143 0.40921932 -0.75752276 -0.88839245 -2.0926614 4.6782894 -1.4738632 -0.91367966 -1.4551331 1.3171312 -0.15954612 1.3490564 0.73083895 0.84224683 -0.08351083 -1.9838617 -0.7276542 0.3005098 -2.8589048 -3.882126 -2.23149 1.449595 1.4549006 0.014368616 -3.090848 1.9169083 0.12136129 -2.6919603 -2.0569346 -3.7475739 -0.73741454 2.702668 -1.4316273 1.5449474 0.32181478 0.65903705 2.7956183 2.450059 0.5507348 -1.6307726 -0.7451838 3.9915004 -5.271042 2.8940287 3.2645066 -1.9781848 0.7729408 2.4080782 0.2904106 -4.412339 0.28914422 3.8997483 2.2253318 -0.48389465 -1.7398207 3.1657057 3.349081 -2.3959055 -0.5592456 -0.8609941 2.4708161 4.8378487 -4.654192 -0.6653527 0.45119506 -3.5869646 1.3994784 4.1853733 -1.8414993 -7.376481 1.1082671 -1.1642247 2.02084 3.0673237 0.33474362 1.645797 -3.6936483 -3.2302365 1.330372 -0.61013436 -1.5684745 5.098953 -1.8224605 4.1638927 3.1891286 -1.6454796 -1.950702 0.6315047 1.575539 2.6072488 -0.59501845 1.2956564 -1.2132211 2.9017603 0.7480144 -3.3725088 -0.29215622 3.2517169 -0.90124285 -3.7456384 -1.6666073 2.9632044 -1.4485961 -3.2491028 1.2689203 -0.09999227 1.0245782 2.0682983 -0.21201864 1.3692117 -0.49724978 -2.5822766 0.86395544 2.1029525 -0.9222877 0.49552977 -0.36446238 0.21469508 -3.7935777 1.9889748 1.312525 0.13917588 0.14574525 -0.6758032 -0.19120276 2.7824662 1.3548763 -1.559085 3.1556797 1.1367275 -1.8214558 2.1207643 -0.82338387 -0.6653797 1.8380152 0.77566826 -1.8997582 1.408591 -2.7895734 -3.3681166 0.68007207 -3.8797526 0.11106272 2.8532743 -0.8558976 -0.80443996 -1.9341599 1.2493489 3.9043653 0.17488167 -1.5047216 -0.9270295 0.44546193 -0.9388464 -0.74075496 -0.21367143 -1.1407353 -0.4505077 -1.8683331 -0.72017276 -1.0426059 0.5114954 -0.61983967 0.70114017 0.14026397 -1.6725433 2.1456182 0.43413427 2.8690498 2.3190753 0.6841717 -1.5206907 -1.5207996 1.3573172 -3.4939656 0.28302598 -2.1099472 -0.3279727 -3.0739365 -3.086781 0.68946534 -3.3750832 0.30998996 0.21726573 0.7502152 1.0556777 2.5169964 0.34002185 -1.8241634 0.1514441 4.136898 4.22955 -1.1172328 2.4469566 2.950478 2.0893304 -0.50407773 -5.5158086 -2.9388285 -4.481792 3.2596748 4.058873 -2.066748 2.716398 -0.24116895 4.024262 1.0262684 0.86374867 0.6300473 3.6723106 -1.0097686 0.9440476 -0.8233332 0.35869396 -0.82059586 1.4838703 2.3829122	(4-hydroxy-3-methoxyphenyl)acetaldehyde is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes. It has a role as a human metabolite and a mouse metabolite.
9553856	5.0281296 7.833854 -2.7807512 -2.6731682 -0.051890805 -3.2827199 -11.484374 5.0292797 -3.6152503 5.0418115 9.820287 -8.107511 -2.2720072 7.5760536 -0.00545647 -2.5531073 5.331263 1.6226251 -6.610072 5.1168957 -5.7757006 -0.92556167 -7.455726 -5.920014 -4.3379483 -2.081819 -0.58316433 8.615589 -4.4079366 -3.3207202 0.7440294 -1.351751 2.42777 4.644949 4.0895567 2.2451358 2.1857984 4.9625444 -1.3474469 -1.9594207 -4.6479354 -1.8042644 2.7572687 1.7364297 -0.7657859 -0.36479035 6.826203 -7.623215 -2.0857122 -1.2893848 6.5539937 -1.4230342 3.3574548 2.080478 -2.4701827 0.5194163 -2.7679226 -1.281013 -5.3303237 -0.551335 4.54473 -2.8998399 -1.988616 3.9573956 1.0929822 2.1003377 2.5047808 2.642184 1.1299796 -0.313715 0.87916553 -4.1200023 0.35719258 1.2251542 -0.2999236 -3.650209 -1.0854776 11.075576 9.671739 3.968439 -4.436883 -7.980467 0.23163891 4.8212023 2.534522 -7.1862288 0.3047297 0.18600439 11.166577 -4.6139755 -1.3165458 -1.6375884 -1.6251179 -0.7707965 -6.4091997 2.6320872 -2.0056062 -3.9109964 -2.4530594 2.6727793 -0.06777795 -3.6774898 -6.4783683 -2.5985942 2.6270995 3.4164352 1.2720009 -3.5642335 2.0216892 3.1966228 -6.079349 1.1982269 -1.4858856 -0.5991327 8.90294 -5.3235583 -6.181283 -0.325947 4.7250433 6.6133595 2.954007 -0.5626159 -5.0922484 -2.9226055 6.3391395 -7.5793796 8.195921 6.917437 -0.9735041 4.3478756 -0.2712092 -3.1282535 -8.421626 6.6071486 6.0020676 1.3827735 4.3618994 -3.301692 3.4242077 4.319382 2.3937051 -1.3736017 3.5752883 5.852598 7.458917 -1.2604387 -3.7171564 11.652894 -4.6915593 -2.450177 3.987588 -2.538244 -2.6667404 -2.0436015 -0.8868601 -0.18956658 2.6420028 2.810506 3.2513366 -1.3486823 -5.716486 -0.87994885 -8.312567 -2.0814767 3.2530115 -4.497022 11.665796 5.8488092 -4.574158 -4.8893833 -0.16157871 1.4329652 6.3704863 -4.8857226 1.9301869 -0.029256038 4.5761404 2.922753 -4.34815 2.9275608 2.4574046 0.65330064 -6.106488 -1.6742119 2.4790099 2.0755286 -2.3476644 1.4496799 0.6269344 1.197843 7.8768697 0.21138126 0.6891766 -0.03047742 -7.0564675 1.5750632 1.9354093 -2.5605083 0.75308347 1.9677287 -0.053501777 -4.505684 0.9092078 5.135868 2.8673496 1.8329376 2.95305 -4.2105064 2.6639016 4.5751023 -0.6301897 2.1346962 1.6476166 1.0564262 3.3419712 -1.5080355 2.3822856 -4.0253325 -6.1635437 -0.7984541 4.266214 -7.6169615 -4.8903804 -6.0308914 -3.9246302 -2.064865 6.1652794 -7.361023 0.3321982 -3.0254464 -1.0729927 2.4646432 5.1008077 1.787464 0.871881 1.1690929 -2.980167 3.7255168 -0.4797758 -2.066865 2.640425 -11.673163 -9.034214 0.89936954 -0.14214575 -1.6511147 6.2405715 1.9414573 -7.720843 2.160603 6.3469744 6.8957806 9.168048 -0.3692663 -5.532515 0.22105603 5.858723 -7.926878 -2.252065 -9.333 0.18577869 -3.2749805 -3.2270832 3.218288 -6.7542405 -2.6734881 -3.7875662 1.5237982 4.1896925 6.734365 0.12977636 -1.3601863 2.124573 5.199731 11.500724 -4.0615478 2.3217697 0.95922774 -3.8665025 -0.7993961 -11.805035 -3.288171 -5.7539387 4.595946 4.969452 -4.0299063 -1.4892899 -1.8658197 3.672623 1.574022 3.406296 -0.67785406 9.031643 -3.633788 6.030689 -5.9191375 0.2921496 -0.8800769 -0.4776003 3.7083013	Furaltadone is an oxazolidinone that is 1,3-oxazolidin-2-one substituted at position 1 by a (5-nitro-2-furyl)methylene]amino group and at position 5 by a morpholin-4-ylmethyl group. An antibacterial formerly used oraly but withdrawn due to toxicity, it is used topically (as the hydrochloride salt) for treatment of ear disorders. It has a role as an antibacterial drug. It is a C-nitro compound, a member of furans, a member of morpholines and an oxazolidinone.
16134403	-12.177577 18.25144 -18.328438 -4.807383 3.5980895 -30.151537 -20.706118 3.9864428 -6.3202615 -1.5753583 18.47732 -26.51628 -1.2380538 19.922155 10.580341 6.1546664 14.519303 5.6062746 -40.073906 18.497597 -22.406021 -20.873705 2.3968842 -22.905647 2.9023495 4.911886 -2.1482832 29.167074 -7.510373 -13.927404 -7.11706 -14.480852 26.039635 25.15532 1.0575943 20.265623 2.5220354 2.4122684 -1.2023689 1.0273079 -9.0878105 3.0141704 0.47570533 -20.767817 -3.690416 -13.552832 26.926308 -13.756211 1.3458921 19.601664 17.381454 0.97650903 21.00023 13.98778 2.6898174 8.902748 -21.729248 -10.569279 -17.55392 -5.8105173 -4.9810553 1.7394074 -0.541549 10.650574 -9.477481 2.001654 10.928348 19.780426 -6.3109865 12.931272 9.382171 16.788832 -5.3232813 -7.6558285 -5.4540486 -15.04089 -22.429771 26.998056 36.254242 31.10415 7.8681235 -20.582932 -0.81799805 7.3159246 -0.22574788 -7.2414155 0.19228892 -3.940481 35.611107 -10.182811 -4.283282 -22.116488 -4.4798274 12.112277 -4.3726892 16.552456 -1.4837631 3.8060653 -26.237185 -1.8229556 3.1832821 -21.85005 -35.25918 -10.6927805 27.454401 -0.58635974 -4.7681165 -12.716297 0.9279599 13.082239 -12.969863 -21.445684 -14.671017 -7.481673 26.569786 -16.653744 13.675742 3.102384 5.275469 24.66413 11.094103 -13.182193 -24.44742 -9.752236 32.32191 -21.826916 30.561932 18.650047 -6.374066 13.53473 16.865896 -4.0216784 -35.21317 18.315586 37.954502 16.071081 -1.1678687 -14.607816 15.696297 24.510677 -4.462893 -10.9162855 -0.15719405 16.585339 35.21708 -25.432877 -11.445646 14.960713 -28.607292 1.2678355 27.585142 -11.289618 -48.831055 3.7674258 -2.5728042 -2.341605 33.895752 -1.3598715 -4.9435954 -29.229826 -9.419517 1.3455522 -24.205496 -12.830275 16.967283 -23.184996 48.575348 20.049221 -19.273052 -22.793978 -14.796064 4.714826 31.570175 -12.423548 9.167814 -15.532261 13.946486 6.9255624 -15.864772 8.637955 17.4672 -2.3159833 -26.170694 -15.646137 21.842005 -7.642861 -23.405413 15.151314 2.2408295 2.0206156 32.41153 0.95188737 5.096615 -3.538597 -27.139957 -2.5554276 18.288687 -8.575699 -7.9127226 -7.660418 8.375962 -40.744724 15.456144 14.019453 3.385352 5.0502214 -1.2968113 -8.517632 17.84123 6.016409 -5.9780264 26.337852 11.137648 -1.1566781 22.727165 7.21156 -8.305559 3.7475796 -11.590942 -8.352951 21.009417 -35.667538 -22.802404 -9.097967 -25.341616 -6.457784 17.732512 -24.08591 2.0646827 -12.512811 15.652931 29.883375 10.338239 -2.5174136 -10.372647 3.221154 -1.0950977 3.0552154 -1.2812365 1.1755161 3.9026883 -28.978432 -16.620216 8.673517 -5.118271 -14.05528 16.388056 3.682069 -14.175721 3.7339993 17.30398 27.479895 6.8770084 1.150607 -23.555782 -0.6375188 20.63044 -16.109976 6.4366856 -20.941261 -1.8346032 -15.476087 -20.854984 11.945854 -32.598892 -4.4300394 -2.5033839 6.9950714 9.995732 13.765208 12.2841625 -15.971475 0.962239 38.989807 38.030537 -22.133223 12.297839 20.321184 -8.380529 -6.3592978 -43.178 -24.56326 -18.02721 25.79927 19.167889 -16.281647 7.825514 -0.77931476 24.963713 -4.2794886 6.4126534 0.06536652 26.066633 -16.99988 11.482737 -14.884265 13.906065 1.1677232 4.4813237 12.615225	Chloropeptin II is a heterodetic cyclic peptide consisting of N-acylated trytophan, 3,5-dichloro-4-hydroxyphenylglycine, 4-hydroxyphenylglycine, 3,5-dichloro-4-hydroxyphenylglycyl, tyrosine and 4-hydroxyphenylglycine residues joined in sequence and in which the side-chain of the central 4-hydroxyphenylglycine residue is attached to the side-chain of the tryptophan via a C3-C6 bond and to the side-chain of the tyrosine via an ether bond from C5. It is isolated from the culture broth of Streptomyces and has anti-HIV-1 activity. It has a role as a metabolite, an antimicrobial agent and an anti-HIV-1 agent. It is a member of indoles, a cyclic ether, a heterodetic cyclic peptide, an organochlorine compound, a peptide antibiotic and a polyphenol.
70678550	4.304549 20.775848 -12.909812 -14.982504 -0.23046407 -21.828232 -21.007055 16.745182 2.919838 21.451057 13.513975 -40.50737 -5.0514235 16.598957 4.331281 -21.10571 19.831327 -7.204122 -42.825714 2.4125378 -5.8717375 -24.295803 -21.753061 -9.132271 -13.962264 18.021877 -0.71126896 26.370462 -6.39511 -32.305687 0.00913614 -0.77542317 2.4351966 23.438063 21.468971 0.6921104 -14.049198 21.458435 6.5695243 6.523594 -16.399593 1.2651938 4.580944 -21.23019 -28.574484 -3.4512315 -4.941775 4.390565 -5.1593466 16.412962 10.747271 -11.865336 13.167428 16.73027 12.564075 11.144564 5.6434655 -4.8954387 -10.528037 -11.237211 19.220377 -14.199831 -1.0872165 14.15976 -17.775879 -7.066089 13.126368 24.436274 -3.3329926 0.4655603 2.4328282 6.0161257 -36.610756 -6.7132096 0.60401773 -5.9127264 -6.909124 12.178277 14.578843 26.761864 -2.678472 -16.82312 -9.981421 26.387596 8.803195 3.1451573 11.303137 6.222466 10.837464 -16.576324 -12.273384 5.2526555 4.561126 -3.8728468 -6.6414433 7.7094927 6.716932 0.6575676 -11.078458 -3.6836202 7.5046363 -23.078228 -24.017647 -1.9112256 10.120907 1.4836636 11.358155 -14.140677 -2.0076323 25.05008 -10.96838 10.9077215 -18.019104 -11.620942 23.42772 -7.066804 15.043856 -4.780763 13.427431 27.179472 17.850952 -6.8222947 -20.280954 -0.47947282 11.064914 -28.646994 36.120922 9.6118145 -1.4308088 22.92135 18.510899 -7.906758 -19.238968 14.17597 36.06593 7.00474 5.8878407 12.287772 45.294605 27.38001 -10.040381 -13.765059 0.8848839 15.590514 19.745174 -25.639343 -18.5016 25.57686 -31.62163 2.460061 7.5023837 0.9442451 -41.885704 -2.7738726 -5.854155 -2.6521037 31.472605 27.371166 31.180077 -23.487423 -19.29314 3.5218203 -15.466453 -19.540401 2.5940442 -14.158326 36.573982 17.572231 -14.022674 -2.4061604 -4.3935866 4.278524 14.787001 -1.3945799 4.618597 -14.247785 11.901376 17.999584 -3.4110126 -3.178349 3.4456604 -4.3697534 -14.870169 -15.090343 23.160553 -6.179582 -25.776121 13.582011 11.352071 7.365845 42.637005 18.082483 -1.7594551 -9.088528 -8.796284 6.3512497 12.029351 -1.1010897 11.456815 -2.4902842 -9.656828 -11.18899 7.309179 25.745476 -10.316249 -3.844457 14.664329 -4.9457803 15.277711 16.921888 3.491961 24.569437 6.8703227 -6.6841707 19.528173 7.508801 -4.219277 3.55658 9.133407 4.2354636 13.191483 -25.17999 -21.300756 10.492913 -31.183472 -9.118687 2.972972 -14.402702 -2.5040004 -3.5167456 -0.14746195 11.732837 -12.913754 -25.652834 7.0152574 18.104643 34.24516 -8.058246 4.9008293 -17.016144 7.519495 5.8212543 -21.514387 6.8940086 -8.685401 -18.95888 8.23 8.6302185 -0.78750217 -5.4903464 26.312117 6.902931 -15.8868475 9.78832 4.5365214 27.31813 19.325853 -19.124088 -2.682844 -24.693132 -5.7292147 -24.342186 -9.197805 13.113592 0.4038495 6.038796 6.293499 6.7958965 7.808327 -9.209674 -14.174184 14.600796 17.77866 17.044298 17.29011 0.07605712 2.3267953 5.174693 -8.22923 -11.482455 -10.367418 -8.391605 2.537123 -9.426 9.99119 -14.614155 -10.773025 -0.91007316 18.861628 -16.789349 21.98308 -5.333622 27.076889 2.1282225 -4.648807 -31.863232 15.512016 8.859705 9.674696 22.698353	Adenosylcobyric acid is a cobalt corrinoid that is cobyric acid having a 5'-adenosyl group attached to the central cobalt atom. It derives from a cobyric acid. It is a conjugate acid of an adenosylcobyrate.
51580080	-0.31583044 6.9353347 -7.2094407 -5.106511 -4.261171 -10.321971 -6.051445 3.3049548 1.8158566 6.155745 7.766073 -11.371594 -1.4925181 10.590301 2.7855778 -3.4713047 9.176986 -1.5561893 -19.326347 3.112508 0.14410494 -12.498577 -6.026501 -0.6615608 -0.34319666 -1.3922509 -0.35953367 10.347689 -2.2149713 -10.230006 -0.24909745 -4.0367823 -0.41144806 7.578411 6.895257 2.6625078 -4.020651 8.158689 -3.246368 -1.099962 -6.994865 2.002262 3.8615017 -10.533648 -3.2860966 -1.5570123 3.386139 -1.9380919 -2.1482542 7.4683495 7.514232 -6.0262127 4.8616743 2.9180903 -0.49985194 5.331583 -8.977698 -2.125817 -5.8844824 -2.1253064 2.1215074 -1.8268169 -4.6543055 8.371304 -5.0569715 0.24090178 5.9826026 8.473628 -4.713347 5.565138 1.3367516 -0.36356822 -7.961328 0.639472 0.46135497 -5.4361496 -6.0717764 9.120865 9.068313 14.160244 -1.2613478 -5.5214047 -2.6954057 7.024249 -1.0298569 -4.4202147 3.9416392 -3.1845548 9.208387 -5.8202252 -0.756995 -0.45832074 -2.8280807 -1.9012713 -4.1252627 5.3245115 1.3024069 1.8942086 -4.530303 -0.75022525 4.1324043 -11.107999 -13.494148 -0.07029502 8.87596 2.1996655 0.55322546 -6.0185423 -4.5737276 1.1581098 -6.064227 -0.3473906 -0.85159564 -3.9548566 14.170263 -2.4988725 5.326335 -2.695315 1.9006649 9.985683 2.6207376 -0.5120627 -8.168358 0.85331315 5.242134 -9.824133 7.523868 3.7896984 -3.1831071 5.118944 7.0808787 -0.95631933 -10.906762 1.7328988 15.04851 5.7899437 4.8248463 0.37989274 8.897133 11.172724 -4.0841002 -3.5736752 -4.588912 1.2633144 7.23317 -3.1951234 -6.0897493 5.4719534 -9.258135 -1.5626003 7.5549 -2.2762918 -19.42284 2.0060606 -1.9217114 -0.57872236 11.243608 3.1924715 -0.86504114 -7.2829633 -4.1111994 2.6199741 -3.9913323 -3.1821892 3.8009942 -5.8782797 16.449398 6.25712 -8.624032 -7.3803663 -0.6080519 6.0095305 7.059616 -1.8751206 -2.416967 -2.985056 5.0661607 3.5424018 -3.0967877 3.4798226 -1.5095164 -1.94565 -11.809516 -6.6324553 0.67476654 -5.526731 -9.42895 6.6975865 2.1925454 0.53320974 6.2751865 4.440912 0.09334536 1.8750503 -4.5616293 0.31141722 9.836327 -2.5819266 0.05136646 2.976071 -0.1568993 -11.23596 2.0052512 8.26655 3.648193 0.6789194 4.4327326 -1.1947247 7.4006734 4.9903703 0.040879898 7.6070457 -0.11595846 -6.1355734 4.790352 1.1241403 1.2461715 6.101379 -0.13932595 1.4945002 1.8363761 -10.558808 -2.752617 2.773513 -6.1569057 -5.3900585 2.261862 -6.416149 2.5228202 -2.5640786 6.032013 4.9157653 2.8992853 -0.6897311 -3.1626923 1.1834364 -0.04754325 -3.7593672 0.019053876 -7.4160767 -1.406068 -4.064757 -7.990816 2.0649807 -2.9051876 -7.110348 1.1536714 4.408421 0.55258924 -4.0098643 6.7903886 3.8643425 -3.0443294 6.2988744 -0.7641161 4.141739 4.335206 -5.6398807 5.201337 -2.9538665 -0.38542703 -7.551183 -6.6454287 -0.6701683 -4.6598015 0.648621 2.9598176 3.1552627 3.374376 0.16078821 4.4140973 -5.7979994 0.17347628 14.855201 7.9901886 -1.8503971 3.25096 8.458452 -1.7915354 -5.854997 -12.717424 -10.02784 -3.7010953 5.0150986 3.6149144 -9.239995 -2.2723053 1.5122178 11.260064 2.6891255 1.3359071 -2.347796 13.518772 -0.29421365 -0.92442906 -11.31725 6.950836 1.3762337 7.305045 9.620235	Tetracycline zwitterion is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of tetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antibacterial drug, an antimicrobial agent, an antiprotozoal drug and a protein synthesis inhibitor. It is a zwitterion and an a tetracycline zwittterion. It is a conjugate base of a tetracycline. It is a conjugate acid of a tetracycline(1-).
11256139	-0.42485118 8.067514 1.4522706 -4.053949 2.3500419 -10.477269 -5.707138 6.030463 4.885873 7.0015664 4.1928697 -9.095512 -3.305605 9.177488 4.733031 -2.935706 3.6180785 -3.7029054 -15.945125 5.0044403 -7.7036657 -7.3923526 -12.398697 -6.0714893 -7.2632627 1.4683071 0.51528907 7.334197 0.68206775 -6.6094313 2.680881 0.7557876 2.2071092 3.5730975 9.987514 0.8570006 -0.12992504 7.3939495 3.4005089 -1.8712486 -5.1473446 -0.033687145 -1.1035633 -0.3580836 -5.069799 -0.98379946 2.0314085 2.1103857 0.083424 9.238022 6.7846785 -2.516075 6.4487514 4.549743 7.5277004 -1.9406028 -0.49624097 0.43175027 -2.575191 -3.7760336 1.0230135 -4.4491186 2.9930782 3.1704235 -4.085329 -0.11750233 1.8699045 1.3899198 0.6006232 0.26738304 0.25353134 2.0053232 -7.180447 1.3367035 -1.7876161 0.036844 -8.384236 6.6699443 2.6374674 2.4774795 -4.3928804 -4.1871777 0.677496 5.3379693 1.640705 0.2518456 6.441513 0.8167907 6.6000857 -5.940663 -1.8134605 -1.4145728 2.444371 0.19813046 -0.9797735 -2.1876872 3.6790416 0.4603879 -1.2953919 -0.524649 1.952049 -0.03140366 -8.440043 0.0059452057 3.9142628 0.22916715 1.3368244 0.88038 2.2334826 7.517912 -5.9086943 0.59224844 -2.8655238 -2.9140077 7.96755 -5.192924 -0.5362567 2.9982865 8.788365 8.473604 8.469045 -0.7639835 -10.869002 -0.9262284 6.789688 -9.511181 13.926405 5.0498347 -3.6753008 6.9863825 3.2137678 1.261104 -9.637994 9.641037 14.151329 2.008466 1.1685308 -2.6209543 13.198996 9.692436 -2.1986532 -2.334423 4.275352 8.334186 11.213442 -8.869394 -4.7316937 10.73788 -13.5539465 1.8210466 6.7033167 0.041210234 -12.416508 3.1617355 -0.90085924 -0.2549746 10.224506 8.397433 11.37388 -5.6792345 -6.5611076 -0.12949792 -8.877648 -5.819729 2.8803205 -5.808187 15.646036 5.326283 -3.8827398 -0.2918847 1.4900243 -0.47013748 7.3363013 -4.6639543 1.9262172 -1.8373799 5.771698 2.0729105 -0.013121918 0.328574 -0.16261226 -0.20507999 -1.2195579 -2.3418696 7.94203 -2.1035962 -2.3274379 -2.4762893 -0.33192086 -2.5863504 10.039659 1.3975679 -1.2965002 -0.7775901 -3.1625242 1.9552164 -1.8930961 -2.2554026 1.9137713 -0.3209195 1.9364007 -3.9274776 4.908128 8.277667 -0.02187258 0.40560862 1.1603134 -4.255196 5.329305 5.1936955 1.2452097 4.225579 -0.15225625 3.2714176 0.06459329 7.145459 1.0389781 3.0684402 2.1775281 -2.8842084 0.44270313 -7.757672 -5.128142 3.1525886 -7.117684 -3.3743167 -1.0590744 -1.7462023 3.0748172 -2.021956 -2.96503 3.107634 0.38408613 -2.7462082 0.044982344 2.3426204 6.815771 0.13171466 -1.7952527 -3.229963 0.60068613 -4.1230173 -3.1654098 -2.2592988 4.285253 1.2417674 1.698849 -3.8174677 -2.397965 -1.5814986 5.5345607 4.5917883 3.2770503 0.23357472 0.71138996 4.062413 1.2769475 -11.045869 -4.057913 -2.8572593 -4.252541 -4.7382584 -0.9698922 2.5711052 -1.8049257 -0.65024537 2.4409924 2.8346004 2.9221094 0.10948587 -1.0526329 2.9475198 4.3277164 1.9473821 11.852005 1.1796241 2.510042 -2.138138 1.4298208 2.195072 -1.9145731 -2.5878835 -0.13693795 -0.25679243 5.117167 -6.533216 -2.9423568 -5.008154 5.344881 -1.820995 5.415136 0.87015283 8.396621 -2.0628963 1.5238293 -7.831448 0.910124 1.5436163 0.8762819 2.7037268	N(6)-isopentenyladenosine is a hydrocarbyladenosine in which adenosine is substituted at N-6 by an isopentenyl group. It has a role as a cytokinin. It is a hydrocarbyladenosine and an isoprenoid.
442830	-5.572944 10.1699915 3.8934264 -1.1473492 -1.6503724 -26.846933 -8.167456 -4.710905 12.370243 6.3975296 10.187602 -15.094668 -9.778826 25.218643 12.645836 1.6821653 11.271124 -8.347569 -37.0292 20.674994 -7.1125884 -16.694088 -10.446863 -11.745467 -13.905142 3.2131412 -2.0568717 18.521826 2.1235197 -4.4700747 10.409482 -2.772451 9.8961525 14.614798 19.150444 1.800947 -5.2038665 11.714559 0.41758218 -6.340016 -13.831176 9.09034 -5.0802226 -6.0796285 5.5970635 -11.65736 8.371526 -3.2495341 2.683793 26.514965 12.6437 -10.192616 13.765378 3.48814 15.784793 4.222587 -8.632815 7.0272455 -8.555038 -4.2947164 -1.6785216 -10.644011 -7.038361 13.60112 -2.0844471 -9.931681 6.909195 5.071894 1.7207065 -6.0213737 0.8980857 4.628505 -6.816306 7.169176 0.8712022 -9.636434 -25.784924 25.269047 8.231678 8.531952 -8.1875925 -12.139309 -5.0900254 0.6989403 6.235393 -4.985265 3.6539924 -4.186733 22.090616 -8.830534 -3.9332278 -7.100601 1.271039 1.1449006 0.30766428 -1.020251 10.627438 3.2817888 0.7131545 -5.0415325 9.970016 -12.6273985 -20.306368 -3.4830217 15.211624 10.118651 -0.8718934 -9.8352 5.189939 6.7539515 -10.516421 4.02641 0.5137177 -3.251527 25.626734 -13.274809 -4.9268646 3.8120105 13.084765 9.512896 16.242825 4.5112343 -14.414696 -5.0319843 15.503776 -31.663555 22.522305 13.016178 -21.344984 10.801968 -0.27467126 4.364143 -20.519331 15.261213 30.937687 11.674284 8.187961 -4.0105743 17.08426 21.378267 -12.674143 -0.8312464 0.5870174 6.6734033 28.107574 -15.499063 -8.799152 15.07091 -18.136286 6.044081 15.211992 0.8626758 -22.355831 6.009273 -3.1346824 12.579785 25.035519 8.050444 20.298399 -13.727804 -24.977259 0.5717809 -9.458176 -4.818912 14.818138 -5.6572547 35.595932 15.263523 -12.509445 -4.118035 9.710117 12.139279 13.904282 -6.4612803 0.84236217 -1.0474725 14.521786 15.969554 -8.071884 2.384727 -9.116318 3.8195684 -18.931992 -5.5748506 7.6845818 -7.0326347 1.1705115 -7.353665 4.001348 0.50485945 6.732349 1.1456052 5.281389 6.9807568 -4.361942 7.448415 4.168599 -3.9632168 2.867227 0.15055537 6.5994434 -3.2165728 9.799587 17.417957 8.460348 -0.90163696 -7.537494 -0.26652128 2.1529682 11.522947 -1.9594032 -0.5563321 -9.159913 -8.34157 -1.5523392 10.804926 1.5690858 6.261272 4.2105412 -9.066903 5.6045856 -13.929697 -7.000928 9.292527 -8.974342 -14.445143 -0.87258726 -0.08968882 4.5200057 -1.9114757 5.2178106 12.077563 4.12288 0.26894802 -3.9451406 1.6380732 6.472182 2.7978036 -14.033812 -6.704289 -3.8694296 -8.921728 -4.8662353 -1.4195484 10.819694 2.0079975 4.7742605 -6.264704 -3.9703343 -2.5034223 1.6498939 9.191307 1.0014806 5.618785 2.4157534 8.396663 1.4863039 -22.082006 -5.908506 0.21723402 -11.975668 -10.108785 -1.0907183 4.336255 -6.5049515 -5.2257814 1.5154731 3.5697417 6.6989484 4.9984074 3.1286392 -6.0362825 1.4653369 9.134191 27.942776 10.880725 6.52907 -1.7952025 9.2777815 5.5003767 -11.449007 -11.400293 -9.023395 8.96633 16.530344 -15.139607 -3.017484 -6.9548993 19.322187 3.168345 2.3593988 -4.3480988 28.351254 -6.2620544 8.407807 -18.593664 -2.8353615 -8.024219 8.198611 11.925511	(-)-syringaresinol O,O'-bis(beta-D-glucoside) is a beta-D-glucoside that is the 4,4'-bis(beta-D-glucosyl) derivative of (-)-syringaresinol. It has a role as a plant metabolite, an antioxidant and an anti-inflammatory agent. It derives from a (-)-syringaresinol.
5282197	-0.28686485 2.6205773 -0.32460758 -7.9956264 -4.704038 -3.634185 -3.1375868 3.2596774 -3.1179714 7.5819325 5.825285 -4.8160744 4.6229463 2.3459046 3.2398934 -5.4582973 4.6189475 0.5694716 -10.687296 -4.376468 0.95251137 -4.900639 -4.202561 -8.889279 -3.6324403 -0.72544587 3.3599427 14.353781 -4.2632265 -5.620081 -1.2397509 -1.6593 1.7036976 2.1472554 8.991307 4.69458 -1.0450323 5.005043 0.6414659 0.27125978 4.344252 -3.2999547 0.4841534 -6.050303 -6.383464 2.9172945 -0.34335995 2.7955942 -0.6466277 5.5334864 5.7257614 -2.910977 7.2369275 6.7646255 3.9057906 -2.4650226 -3.0118613 -1.6264801 -0.65706176 -6.3001347 3.6062229 -5.8451815 0.7552821 9.187431 -3.4432614 2.822246 2.5391362 -3.3274577 6.1619277 -0.4076172 4.323824 4.1951737 -8.41632 1.8749559 -3.0637214 0.12643707 -5.3267164 3.7216961 2.7532222 -4.2277884 -5.1015244 -0.13409647 -2.4540484 3.8662426 2.571969 -0.16041705 1.7478445 -1.8450094 6.668962 -2.0482411 -0.49719566 2.7346957 8.018981 0.7769197 0.46247774 -0.5769964 4.040527 0.8856741 2.0643287 -1.1005706 3.2699866 -0.8316108 -6.86722 -3.973175 -4.13666 4.3145976 -0.9929331 -0.05763578 4.9902253 3.8706083 -2.78174 2.1467116 -8.83827 -2.9690545 -1.3980765 -4.3855925 -4.3062944 3.992937 4.466107 10.9225025 7.349676 1.838438 6.8856096 3.6342509 1.5326232 -12.570325 7.221609 8.119737 -2.1434665 7.544619 4.773778 -1.5208683 -8.258587 5.511789 8.427398 -0.9192758 -0.77048904 3.150034 17.16744 7.806342 -7.3425975 0.6979469 -0.30475754 6.4273424 6.3064513 -20.062077 -3.385168 3.8417218 -12.121502 2.455044 -4.4495044 -0.4868117 -13.287612 5.708501 3.8216655 -1.0210825 5.8054366 10.677934 14.503429 -5.294036 -13.042755 3.4833207 -1.7487787 -8.426492 2.5113513 -0.5669308 3.1450164 8.470053 -6.3544602 3.1113865 3.4892747 9.182578 -0.24025409 2.737326 -5.590746 -2.4346066 10.533166 8.622158 -5.580158 -4.9973555 -0.31773776 -0.2455118 -7.509083 -0.35297728 7.0413127 2.075266 -3.6815805 0.6973823 0.17193843 2.255235 1.3827058 11.018115 3.2710223 -2.54067 1.1173041 2.344597 7.1931043 0.7791554 2.5786023 4.50628 -0.031436503 0.81402767 4.297557 4.9037247 -0.583294 -2.9473727 2.274448 -3.8149638 2.5500326 0.96639705 -4.7946944 3.6125135 0.7125424 -9.049361 3.9575362 -2.496792 2.0515885 -0.8527537 7.572788 -1.9780223 0.14866018 8.622218 -6.1788177 4.6351185 -10.672416 5.4266863 -3.3669121 3.1163108 -0.7619741 2.693967 1.3932598 1.4014076 -3.4775505 -5.006158 2.477428 0.38019538 3.128552 -4.399129 -5.5099487 -7.286397 -1.7931397 2.7808883 -0.0857155 -3.1884673 -1.2773097 3.418055 -1.0065473 0.28624928 -3.5826464 7.846676 3.7863097 0.20201299 0.21993756 1.0936558 2.399397 -3.8739505 5.0555563 -5.611355 -3.4205062 -2.6959229 -2.5521045 -10.240903 -3.4941 -0.07629883 0.23894083 5.821666 4.6539087 3.1596017 4.234735 -3.1868646 -4.699855 -2.0035431 2.515646 3.967948 1.4553405 7.808237 -1.1174874 0.9520687 3.527022 -0.483745 -10.091334 9.589598 -5.472277 -2.359905 5.9275813 -1.3274717 -1.8140969 -1.1530589 10.092178 7.5784435 7.115646 3.2552915 5.762458 2.2601361 0.04534234 -6.405713 2.5259414 3.54235 3.9789293 2.9755104	Plaunotol is a diterpenoid that is geranylgeraniol carrying an additional hydroxy substituent at position 18. It has a role as an antibacterial agent, an antineoplastic agent, an apoptosis inducer, an anti-ulcer drug, a plant metabolite, a nephroprotective agent and a vulnerary. It is a primary alcohol and a diterpenoid.
135398727	0.170663 10.34509 -0.43167958 0.027720675 2.7507818 -13.814464 -2.5959172 6.615279 7.964868 3.6196404 4.571769 -9.523504 -4.05511 11.856931 2.5439436 -2.200639 3.3297243 -2.1417224 -19.314512 7.9843645 -7.6624355 -8.140366 -11.375479 -3.9556637 -7.4354663 0.08709026 -1.7518076 5.69408 0.36413577 -5.53726 1.8991497 1.3385202 3.6379879 5.3478937 11.734655 1.5633237 0.12217705 6.082538 2.1036687 -4.188032 -4.511538 2.07169 -3.1025572 -2.922036 -6.349527 0.095782235 2.271779 2.4310672 1.1255803 5.8703895 7.954811 -2.811283 4.736571 4.860576 6.7661905 -2.9404955 -1.0735124 -1.816681 -5.8788233 -4.8839912 0.71256006 -2.991276 4.31874 4.87728 -4.924464 0.54204047 0.95456386 4.217032 0.5141848 0.5440762 0.7597809 2.065566 -8.777854 1.1769829 -1.1053421 0.023035318 -8.5258875 8.487643 3.0112824 4.01482 -2.5968473 -6.2975087 1.0098823 4.3302965 -1.088447 0.009467229 8.074798 3.244787 5.963713 -6.409062 -2.483948 -2.4742503 1.8203003 -0.55068386 -3.1460152 -0.8446105 5.1009097 -0.592005 0.14364365 -0.71069026 2.7162752 1.0350661 -9.934534 -0.17429435 5.476502 -1.4108361 4.003939 1.199287 1.991981 6.725165 -6.719603 -0.95444655 -1.3857944 -2.8510098 11.112035 -4.0811596 -0.00030834973 0.7877194 8.952003 7.104038 8.547968 -0.2863126 -15.897273 -1.2390959 6.717257 -8.068025 14.616076 4.972941 -3.2241318 8.223793 3.7043896 2.4269168 -10.144489 9.835868 17.332829 2.278119 6.294945 -1.1799368 11.622904 11.076739 0.04852593 -3.1239276 3.368382 7.2056336 14.078532 -4.0663376 -4.692427 13.409298 -11.569939 1.3074756 9.661336 1.52633 -15.935707 -0.16656432 -2.7339904 2.8732224 13.599651 7.463721 9.672669 -6.479632 -4.932888 -0.62322223 -12.872226 -3.3277607 3.4459214 -7.7305336 19.358189 4.711088 -4.7992578 -2.1866531 3.1216412 1.2414904 8.979963 -6.107277 1.883631 -1.8459712 7.5517616 2.0587852 4.066285 3.4619896 -3.2195194 -0.48388803 -1.8036315 -3.2176738 7.8625956 -4.01447 0.2564924 -2.8737097 1.2917508 -5.008391 10.021274 1.9684628 0.8570672 -0.8390024 -4.118824 4.682626 -0.3170006 -3.9540873 -2.4803474 -1.1646509 0.7321056 -5.384586 6.1242037 7.716865 4.1989 3.4877338 1.0442718 -4.4265647 5.6609716 6.4288383 3.2180586 3.9702737 -1.3956044 5.5625873 0.72726524 6.769869 1.7415125 5.1712003 1.5637672 -3.562473 -2.7976413 -12.784393 -3.3686526 2.8290722 -5.708534 -7.9271317 -2.5975199 -4.3100147 3.2848017 -3.8435593 -1.6637996 4.7818785 -0.38236153 1.1369555 -3.039536 0.028008701 8.025972 -0.8585042 -1.5900418 -2.6615205 1.1828328 -5.755507 -4.161719 -1.0586402 4.994975 -0.8850637 1.1595235 -3.853641 -0.07204757 -1.8472501 5.6188936 3.515783 1.513942 2.1486018 1.3879659 6.087432 -0.8019537 -12.199498 -3.3752964 -0.9524286 -4.330108 -3.9970655 -1.9006488 3.2488427 -0.31026882 -2.425872 3.0825064 1.5379041 1.5460079 -0.46819192 1.326192 4.5906415 3.3329887 -2.5511246 11.347999 4.1349435 2.7626731 -5.9965715 0.3950803 1.4701017 2.1820722 -5.476738 -1.692595 0.38551432 4.3911715 -7.9028187 -1.6597977 -3.972921 3.999012 -3.1705625 1.5850267 -3.4137225 9.506815 -3.5289052 0.95991695 -6.779425 -2.4628134 1.0718824 0.98007524 2.7609932	Guanosine 3'-monophosphate is a guanosine 3'-phosphate compound with a monophosphate group at the 3'-position. It has a role as an Escherichia coli metabolite. It is a guanosine 3'-phosphate and a purine ribonucleoside 3'-monophosphate. It is a conjugate acid of a guanosine 3'-monophosphate(2-).
24434	1.753527 2.7706947 1.1001923 -1.0398446 -0.119868785 -2.6432025 -1.8374408 1.3216369 0.4802827 1.701643 3.6268048 -1.3453848 -0.19857512 -0.39043987 0.3257964 -0.83567834 -1.6633995 -0.2309244 -1.0880319 0.95925593 -2.191815 -2.0988896 -1.179008 -0.9143668 -1.9831439 -0.31287944 -0.42082912 0.099116236 -0.7596485 -1.1658756 -1.3991191 -1.6288526 0.2863374 0.1002513 0.55112904 1.5642155 -0.6071316 1.9519566 0.03457009 1.66102 -1.7580101 -2.1755915 -0.29077002 0.8958347 0.5575428 1.9757683 2.0080712 -1.1412027 -2.4918048 -0.96461934 2.934658 -1.1736964 1.2278742 1.8473449 1.2233081 -0.6380261 1.0484393 0.13386154 -1.9023259 0.6833228 1.7632834 -0.2647312 -0.10444288 -1.3026841 1.028796 0.90159327 1.9185216 1.2857449 -0.1433624 -0.56247026 0.64404607 -2.245532 0.27487722 0.33235607 -0.8449025 -2.1955807 0.16248995 0.10456598 3.229002 -0.97136295 -0.8246049 -2.8813493 -1.822561 -0.21559766 0.83635306 -1.9619157 -0.85135984 1.720181 0.2351827 1.8589267 -0.11271205 0.6971768 -0.2880927 0.23589796 -1.6030121 0.8303098 2.064613 -1.7616336 -0.3547979 0.32150683 0.23658913 0.7719973 -0.5769776 -0.5407539 -1.8522526 -0.51003706 0.26975524 -1.0518196 2.2465622 -0.49364662 -2.7972362 -0.07297166 0.5575676 0.74907833 0.9329273 0.2504743 -3.0156417 -1.3720473 0.25729048 0.75149435 2.6328232 -0.66140497 -1.9109776 -2.899759 1.4121332 -0.40066653 1.4124186 1.1920134 -0.33486766 0.02455312 -1.8730865 -2.3114657 -1.079893 1.08309 -0.8163583 1.1932888 2.143669 -2.9178975 2.0262 -0.061157852 1.8879396 -0.3722451 -0.4661974 1.1343824 2.3027499 0.020602021 0.26086512 3.9483085 0.93421483 -0.36339438 0.42580026 -0.5682244 -0.38418853 -2.1290772 1.0594894 0.7733184 1.2483487 -0.033933714 -0.45330122 1.6884815 -1.4195707 0.4738766 -1.8119289 0.5218654 0.73432887 -1.5895039 1.817406 1.734959 -2.5533547 -1.3043242 2.0087945 1.1300389 0.8953545 -1.9029262 2.007903 0.05453794 3.7217214 2.0433955 -0.17314652 0.42604887 -0.24709444 0.011445738 -1.8603913 -1.1050798 -1.1309813 0.6601761 -1.8123336 1.4616971 0.9514223 -0.035664693 1.2853725 2.5124602 -0.7894955 0.072122514 -3.9793198 0.13263966 1.1274363 -0.6987578 -0.57868934 -0.0984404 -2.771203 -1.2864479 1.8655058 2.2661994 -0.097421154 -0.9822796 1.1697129 -0.4015797 0.9370959 1.9207549 -1.7320437 1.0274487 -0.39364383 1.3569368 0.4727503 -2.0878 0.011641398 -0.6853281 -0.7381251 0.15284106 0.64138335 -0.4511264 -1.0223551 -0.26128614 -0.21242265 -1.7155398 3.9452918 -2.4152582 0.9808462 -2.114459 -0.064662434 1.955885 0.796379 1.6057861 1.1809897 0.08703474 -1.441821 0.95485735 0.8426531 0.6907751 2.0371559 -1.7921139 -1.8147525 0.6160559 1.2723448 -0.13844538 2.6763294 1.056966 -1.5729467 1.3554478 -0.17131193 2.229971 2.378345 -1.0818123 -2.3430073 -1.7212554 1.2496834 -2.3628192 0.87606114 -2.3589196 2.105384 -0.39574218 1.176635 0.36124673 -0.64712894 -0.9198644 -0.10062499 1.2394406 2.0696418 1.4217476 1.4450746 0.9095516 2.8148637 2.9114518 3.0854163 -0.7649316 3.0520258 -0.84004295 0.24722779 -0.08823452 -1.4531955 -0.8562403 -1.8478756 0.049319416 2.309208 -1.1512333 0.060350806 -0.33486068 0.07530497 0.6338476 3.9959648 0.9268985 0.5785817 -2.1258652 2.6273675 -0.08189452 -0.6581605 0.07356163 1.8756881 -0.20465532	Potassium nitrate is the inorganic nitrate salt of potassium. It has a role as a fertilizer. It is a potassium salt and an inorganic nitrate salt.
16722113	3.8779159 13.103054 -12.107616 -12.143739 -6.812789 -8.669499 -10.478456 10.747322 -1.6362178 14.143772 9.028018 -28.294516 -0.636036 12.576028 2.7349858 -16.492514 18.599129 -2.2167535 -26.18654 1.3679029 -0.00727839 -20.936188 -10.084149 -8.791426 -9.286009 14.955221 1.5892516 21.825293 -8.698586 -24.336555 -4.66882 -1.6103928 1.3458667 20.01186 10.831159 6.8861775 -10.036631 18.312433 0.4344726 9.835649 -10.065764 1.9660338 7.6354914 -18.54828 -20.821827 -0.8389441 -2.8613565 1.0061635 -4.264011 10.066381 7.2872906 -8.285281 10.029918 15.471711 8.390263 12.573392 4.830225 -0.9479281 -4.5103903 -5.383954 17.821331 -14.187133 -3.520094 17.24058 -11.759155 -8.411087 10.541952 19.459589 0.7824709 -2.8820736 2.9519777 5.7463403 -26.913507 -5.4487953 2.6127763 -7.8490853 -3.0075107 8.364969 11.802069 18.60631 -0.25825432 -13.089616 -5.367246 18.956373 6.358318 0.34174135 2.5943835 5.5094886 9.254517 -12.350082 -8.107248 7.3004436 6.4678044 -1.7118974 -2.133079 10.251548 4.6206703 0.77977014 -8.744207 -3.2947388 4.719834 -23.60178 -18.23456 -5.4862876 2.9812858 4.3452225 1.8332669 -13.165284 -2.7607658 19.471626 -6.7549167 9.308024 -16.9947 -10.271256 9.839338 -3.833188 10.456569 -5.265554 3.242299 21.679062 10.612004 -2.746772 -10.091373 -3.0389264 6.1453633 -21.281895 21.771582 5.352225 -2.5598106 16.491888 13.445382 -8.867581 -12.688248 2.4578726 23.78552 6.531133 5.007435 13.20708 37.840008 18.34518 -12.717836 -7.4295664 -4.612401 11.202493 11.629977 -25.184664 -15.169255 13.784527 -17.331356 4.2042413 -0.15599804 -2.094983 -33.664814 -1.3210882 -2.9665048 -1.6626949 22.215761 21.85071 23.555635 -16.7512 -17.397264 6.7931676 -8.224462 -13.822498 -1.084042 -7.3453746 21.826632 13.291836 -11.720569 0.953079 -1.0624267 5.8141956 7.579005 3.3164186 -0.9211162 -9.488343 12.663225 18.592396 -5.354219 -2.2908113 5.41883 -4.812244 -16.531464 -7.993181 16.663452 -1.8842463 -24.88195 16.199228 9.583652 10.084247 29.28921 18.404879 0.13862363 -8.710235 -2.1424077 3.8130884 15.357191 2.2683578 10.457121 -2.7313511 -12.997623 -5.0920315 4.5781503 20.567093 -12.322907 -4.9542904 12.107724 -2.0151622 9.963214 11.420067 2.2838087 20.395952 6.7539077 -14.122714 20.812157 -2.3215623 -8.700531 -3.0721912 11.1173115 5.356074 9.32836 -9.153907 -17.153706 11.937279 -25.394379 -5.7985954 4.76411 -1.7910216 -2.9279385 -1.0897669 3.192186 8.194412 -9.485461 -25.06707 6.5928764 11.055782 24.704647 -5.0901484 0.30073023 -13.936409 4.9185476 7.968345 -16.248455 6.555033 -8.755464 -18.619635 4.965621 9.7137985 -2.840241 -4.27723 21.181326 4.8463326 -16.807957 5.884923 1.646698 13.688981 21.147741 -7.726907 -1.0497531 -19.441395 -1.6292522 -20.85362 -9.799098 8.106234 -3.483454 7.1024275 6.7249036 -2.472164 5.2809095 -11.563695 -10.981616 10.74336 14.313859 17.7772 8.173306 0.9671789 -2.9510427 6.4740987 -8.492415 -13.218504 -14.647186 -1.9788043 4.38214 -7.135609 7.5779886 -8.18829 -8.814734 3.387102 19.972504 -8.571803 18.998121 -5.767407 23.398575 2.9904432 -6.169284 -25.042582 12.745549 4.81578 13.802684 19.69686	Cob(II)yrinic acid a,c diamide is a cobyrinic acid a,c diamide. It is a conjugate acid of a cob(II)yrinic acid a,c diamide(4-).
13981	-1.9097553 6.15412 -10.066825 -1.1548258 4.021465 -10.308543 -14.289168 1.4089485 -7.9177833 9.521506 7.609366 -16.28288 2.722416 8.991086 7.0569386 0.21656701 5.66157 -2.8769264 -20.461515 5.551396 -5.250613 -2.5564892 0.6644548 -6.0679255 1.574949 -1.2362118 -3.9805222 7.668173 -5.2962074 -11.349225 -3.082937 1.8214213 4.0486774 5.874306 -2.5093617 5.8566704 -2.06633 3.494414 4.0155497 -0.47925216 -5.1692033 4.920813 -2.6061735 -1.6617578 -3.0602162 -3.1936285 10.490027 -8.605029 -3.9004977 4.6381717 7.0250235 0.69030726 3.5267744 2.4230661 0.05558315 -1.4339374 -9.188155 -6.0512385 -6.6476893 -3.0762227 4.5373673 -2.9668202 1.0994207 -0.8373171 -3.4361343 2.2649813 1.4895737 5.514974 -6.072635 6.5409307 4.771199 -1.0236497 -7.0926743 1.0636046 -3.278438 -2.9288645 -6.476459 5.528653 13.862661 14.582009 3.5708804 -9.685505 -3.0978546 5.7549405 -4.145163 -1.4532843 2.0872402 0.5981822 9.895824 -2.8191714 -1.7116185 -7.4316244 -4.8484 0.9707435 2.459886 1.7221253 4.5216727 -6.049261 -7.7246194 0.51374364 -4.592564 -2.611538 -7.718273 -0.64405215 8.792632 -1.2443663 6.048397 -6.33768 4.248 1.2794966 -10.687524 0.50591075 -7.254084 -2.788087 12.191974 -2.8607588 7.632391 -0.13189772 0.17126942 7.711721 3.494155 -7.371126 -7.4787855 -4.324311 11.243947 -2.8995175 6.404948 11.017381 1.0990095 5.5039206 6.556212 1.1227709 -6.1620817 3.7355437 3.8931274 -2.0848508 -5.615666 -9.286364 1.4503844 5.8223257 -3.456295 -2.8307986 1.2713997 0.94293314 16.191708 -4.6620374 -4.7436805 4.7981033 -11.990206 0.3248013 14.690463 -8.023493 -11.429761 -1.4417661 -3.467123 2.325158 6.3079386 1.8421261 1.1746063 -7.227019 0.14040802 -4.3006124 -6.577505 -1.3596277 12.5644865 -4.519643 14.977981 5.567976 -1.5983167 -8.040813 0.27745762 -2.7288578 10.831476 -0.4746576 7.05224 -1.0428156 9.827437 -1.4011514 -6.168736 -1.6488986 8.547026 -0.82900125 -4.1635323 -9.718991 7.5933657 4.074629 -9.6967745 2.0828166 1.9991653 -0.3074246 14.719227 -3.2612157 0.62440944 -1.0593073 -12.111974 -0.69491684 1.3916682 -0.76481146 -0.018140566 -7.237922 -1.1923096 -17.563395 1.7731194 0.95277256 4.2285247 2.7631235 2.4494789 -5.8361077 13.801957 2.8356314 -6.8870435 16.66767 4.5544777 6.8786063 5.100601 5.670395 -0.8338713 10.129546 -2.1073148 -7.783789 0.54184073 -20.449877 -7.1292048 -2.8821173 -10.855846 1.6003515 11.084845 -9.429661 3.4883 -6.670413 4.805959 15.807179 0.89934313 -1.4680855 -5.1418877 5.6532116 -3.353617 -1.3464458 5.4498954 -3.0379407 3.5804906 -10.752718 -1.909935 4.6603956 -4.0548515 -5.470442 8.671321 -3.2405343 0.6522026 7.785894 0.027984858 8.312036 6.089526 1.1533796 -6.599099 4.909603 2.3956826 -8.23549 2.1330595 -8.75394 2.386268 -5.312569 -7.018949 5.687653 -8.549256 -1.7604537 -3.3342938 6.4025154 -1.6204095 9.394749 -0.8596964 0.3040393 1.0009845 11.959907 12.338837 -9.787512 7.773771 8.115971 4.2693725 1.6250978 -7.4833574 -14.926731 -2.893242 8.082602 8.258318 -7.896954 11.005348 -0.2940783 0.81484973 -2.942961 0.96858156 -1.7256861 7.958882 -3.200507 3.3538585 -5.1620317 3.0095134 5.0365143 -0.17604911 2.7080822	Basic brown 1 is a bis(azo) compound that is 1,1'-(1,3-phenylene)bis(diazene) in which both azene hydrogens are replaced by 2,4-diaminophenyl groups. A metachromatic dye which stains acid mucins yellow. It is also a constituent of Papanicolaou's EA solutions, used for cervical, and other smears. Its dihydrochloride salt is also a biological dye known as Bismark brown Y. It has a role as a fluorochrome and a histological dye. It is a bis(azo) compound, a member of azobenzenes, a tetramine and a substituted aniline.
3118	3.7276366 5.4169397 3.00005 -0.65814 3.3595786 -1.4283074 -1.4625881 1.0597154 -2.301643 4.8072934 6.888571 -5.1834183 4.1185837 3.056894 0.97892594 -2.6535764 1.4390259 -1.1733866 -5.76993 5.408864 -2.9410806 -0.830495 -3.9558983 -5.6917057 -3.5484767 2.916653 0.08205652 5.9164453 -3.9260066 -5.496731 -1.4442064 -1.0615541 -3.0121276 5.874466 5.355899 1.2577543 -2.4985185 6.4859614 1.2307882 0.9475134 -0.7223299 -0.5897344 0.14560986 0.007879734 -4.6881094 -1.6502128 2.4290633 -1.4243132 -0.5779419 0.78471667 5.6956167 -1.2921581 1.6847318 3.5916107 4.1257577 -4.5266185 1.2999545 -2.1196957 -2.0039916 -1.7951063 -2.089336 -6.1217847 1.8007431 9.936493 1.1643274 0.47601292 -1.157734 -0.9280556 -0.41900975 1.6896567 -1.7796983 -1.2602413 -3.779446 1.9242653 -0.23509866 2.0184631 -3.2050102 1.8440157 -0.8423528 -0.0226814 -1.9730214 1.3383468 -0.015231743 3.1843815 -1.2027565 -0.6055271 1.3451215 1.3348062 5.062106 -2.5242956 -1.2914191 3.8743 2.8506732 1.8156073 -1.0806671 -0.5957352 3.4243848 -1.7652717 4.9968424 1.9535065 0.627489 4.247276 -0.16117625 2.4868252 -4.454713 0.49806702 4.049151 -1.7773373 -1.1834772 8.101678 -2.89918 -1.3609438 -6.0791245 -0.6141689 -1.87691 1.1627774 -1.405561 0.34131706 2.6044827 2.00983 3.3445616 1.1514764 -3.3922827 -0.3459906 3.8644185 -5.8073416 7.5454917 1.8374801 1.7701622 5.947932 5.4515033 -1.2212318 -3.5622191 6.8890066 2.7044172 -0.11639391 1.2907871 3.4243724 4.973525 4.169987 -0.38039756 2.0574508 -1.0544599 1.5906516 6.2886486 -3.0069616 -0.9095598 6.4069295 -3.577605 3.1979158 0.59600896 1.5138135 -4.2956333 0.6934134 -2.0911396 1.0161035 -0.5822693 6.0013766 6.402923 -3.6430862 -6.7327285 -0.35735235 -5.646392 -1.8785918 3.045683 -1.2228122 5.4244027 5.8016596 -5.667271 2.0740204 2.0227258 3.3854346 1.0523415 1.6485991 -0.5787078 -1.8381357 8.545284 2.9451575 -1.4976789 -2.4043162 0.54052347 1.7011029 -0.31353593 -1.0196033 3.1211424 1.9649534 -1.8122326 -2.0188823 1.0252192 0.2500025 1.7221618 3.6453953 -1.0307269 -2.3282464 -0.123051375 0.7987514 -0.5482818 0.21195473 1.293714 0.18226829 -2.7467632 -3.0266724 1.2713946 3.5873616 0.19284725 0.3768506 0.41640335 -1.0200105 1.5301608 1.8762422 -3.1682875 -0.6508491 2.9053438 -1.1041844 0.9115152 3.9805732 -3.464153 1.91294 4.050124 -0.04364726 -1.8594402 0.4228575 -1.7403601 1.834778 -8.746884 0.52074456 -1.396847 -1.2958382 0.25589904 -0.73953116 4.245023 3.1808994 -1.9705411 -4.0564246 -0.27990073 2.6029823 4.790206 -0.9209388 -0.10504453 0.021242127 2.9187982 0.55788887 4.45277 -2.2018042 0.02417384 -1.545732 3.9881272 -3.905793 -1.9631051 0.9208406 2.1716936 0.061613843 2.4295204 -3.3415465 0.98825204 0.07762721 1.887145 -4.6847816 -2.5447042 -1.9265894 2.4556088 -0.92199653 -6.3863935 -4.048208 4.700635 0.033017233 3.8319175 -0.25542843 5.292797 0.17620239 0.37727952 -1.9642016 6.08272 1.0655264 5.277991 0.8559871 0.7639717 -3.6815937 3.5047312 -3.1063035 1.1579143 -4.0199313 -4.677108 1.8670076 3.911916 2.1119306 3.3639362 -2.244083 1.2860299 0.30855215 4.475502 2.4766643 2.3583572 -1.7394111 4.4345503 -3.0515084 -1.7466481 2.4933453 -0.018461183 1.8179239	Disulfoton is an organic thiophosphate that is the diethyl ester of S-[2-(ethylsulfanyl)ethyl] dihydrogen phosphorodithioate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate and an organothiophosphate insecticide.
37632	-2.3758948 7.639748 -4.9818215 -3.2077403 2.19401 -4.5570664 -11.62222 3.3405545 -5.46031 3.3799534 6.258732 -6.595026 1.084873 9.700775 4.7739925 -1.7273726 2.5157993 2.0275908 -10.731035 5.4567723 -5.2670813 0.2899334 -0.8521726 -7.4436655 -0.7759522 0.2881563 -3.148582 6.363535 -1.2349771 -7.9700785 -0.42793268 1.9308149 2.3116708 6.342708 1.1851094 5.1099386 2.08175 3.6126308 1.2598689 -2.6724586 -2.5341396 0.9195689 3.567002 -3.717437 -2.3737004 -2.0739815 9.282386 -7.7331314 0.29382554 0.7537252 6.1847177 -2.0185533 6.274072 2.6824017 -2.0903869 0.8631212 -2.3874948 -5.108365 -7.0601735 -1.1354979 -2.6065383 0.12894416 -0.3628624 5.851696 -2.348632 1.2295612 -2.189678 -0.28881955 -4.434614 4.9608574 0.19766432 2.4722695 -2.482068 -0.37935334 -2.5894084 -0.3358891 -2.4959717 7.218586 11.194774 8.1884165 3.4126253 -2.525516 3.544996 2.2052624 -1.6301421 0.4041083 3.996696 -0.32491618 10.027903 -4.922513 -3.4056711 -7.7205873 -0.5134891 -0.9518078 0.10629445 2.7387197 -3.2384744 -1.1005707 -3.8138332 1.6022731 -2.4925482 -6.2785225 -4.9361434 -1.7771221 3.6602757 2.407859 0.558967 -3.0262592 -1.2723414 4.2351036 -3.9200919 -4.348852 -6.794832 -7.5548897 6.9206076 -4.805293 2.4668946 4.583462 0.08560601 7.5109653 3.3778772 -3.1921294 -6.2118134 -0.18548213 10.031858 -7.47206 8.884409 5.9857407 0.85517734 2.9240265 7.189516 -1.8628602 -11.934867 4.5507193 10.176112 4.81347 -1.1701655 -5.956221 2.406567 5.5097456 -3.5000312 0.49378037 0.13809474 3.2444007 8.304048 -6.8488903 -3.4209468 3.8246548 -8.767041 2.2467458 11.040881 -7.1093483 -12.301372 2.5848992 -2.788176 -4.3342137 3.2137103 -0.31779468 0.7879399 -9.573781 0.104844876 -1.2095555 -10.578433 -0.92662364 3.717538 -5.3082705 13.602707 5.9031754 -1.0985663 -0.84151936 -0.26198688 -4.740595 9.772486 -0.49444723 6.5350056 -5.4066315 3.9035606 -0.75791574 -6.583237 3.5509899 7.8318295 -0.5367294 -4.547459 -3.3193977 6.011356 -0.49349535 -8.54833 7.53076 -4.387595 -1.1661682 11.600017 -2.4676418 -0.8857277 -3.1257555 -3.977432 -3.8280802 1.082473 -2.4935272 -0.25852 0.1294261 7.072936 -11.016743 1.1166577 -0.104804754 0.8895619 4.0421777 0.41134608 -3.2536213 6.2413526 2.3371303 -1.9330466 12.25711 7.407533 6.092445 8.482687 4.170691 -0.9498452 4.65652 -4.4652224 -1.7443309 3.6551783 -15.485776 -6.750146 -3.8983207 -8.802436 -0.78903705 10.252824 -8.90674 3.885933 -5.3425684 2.137118 10.167996 4.7609386 -3.8152103 -1.3124098 3.6735814 -2.9586737 1.5055559 2.1492734 0.77280176 0.1956054 -8.645553 -6.4997115 2.0020132 -4.3390536 -3.1201537 8.068648 1.9048761 -5.95242 1.5148594 3.7413433 5.7876267 7.643386 -1.7927872 -5.4833508 -1.251694 6.774387 -5.491763 0.8212481 -9.719518 0.42686123 -1.2230054 -8.196459 5.850433 -8.6230545 -1.141569 -2.5869427 0.80400395 1.7524047 8.138355 1.1780612 -1.9333003 2.764383 11.61691 14.618754 -8.233426 2.5900476 4.7875004 -2.2249103 -4.0013847 -9.422005 -9.032225 -4.1239853 8.62673 2.2213197 -2.0367978 6.118599 -2.7622385 4.6210947 -1.157318 2.0459971 2.4080021 6.9749613 -4.21637 4.778836 -5.053966 4.013209 6.1098766 1.2567033 2.5686607	Adinazolam is a triazolo[4,3-a][1,4]benzodiazepine having a dimethylaminomethyl group at the 1-position, a phenyl group at the 6-position and a chloro substituent at the 8-position. It has a role as a sedative, an anxiolytic drug, an anticonvulsant and an antidepressant.
71464656	-1.5481331 2.1362207 -0.8813139 -4.369429 2.3216386 -5.6498837 -2.128166 3.7109277 -2.3768644 0.9053118 3.7406166 -8.285173 2.051049 7.402655 0.2770533 -3.0823774 -3.6050024 0.019303426 -11.129345 3.620221 -6.336375 -5.9623637 -4.3986726 -4.9050236 -4.0349007 3.9901803 -0.7446254 4.841773 -2.5279703 -6.921758 -0.53901136 -3.336686 2.5026228 3.1952116 3.3967052 4.175236 -0.4660582 6.8648334 1.8912401 5.4727645 -2.9045577 -2.5762317 -2.833166 -1.1865166 -7.0388927 1.2810441 3.193699 -0.62230474 -0.7496998 1.7448545 4.4833727 -1.097414 2.7982569 1.9180123 4.758333 -2.2498238 2.3188157 -1.7841661 -3.0240695 -3.116677 -2.7100022 -4.114283 4.6722903 5.094089 -3.4405475 4.3282647 0.8436192 0.63461125 0.8597345 -1.2167289 0.57047445 4.150847 -5.174235 -1.1496215 -2.729192 1.5440915 -5.035072 0.5465711 1.2418097 6.8811283 -2.6439614 -1.63119 0.7874527 3.8210151 0.84418654 -1.7205689 3.2297223 2.905911 3.091794 0.8344636 -4.608217 -0.17872424 1.1993934 -0.63524806 -1.9565625 3.2519855 1.2991257 0.78563076 -3.0625143 0.86415917 2.136671 0.50911206 -2.4520938 -2.9905849 -3.0059803 -1.7296643 1.0453032 -2.5990517 0.9277367 4.014474 -3.002671 -3.9530947 -6.2800465 -1.397938 4.287956 1.3431083 5.275871 2.7216563 4.2640724 4.8692513 4.8213096 -1.0902883 -6.754727 0.2170705 2.0394733 -8.497538 9.15492 8.33702 0.511362 1.2699995 7.3463435 -1.0744538 -5.7334194 2.016203 6.5655017 3.09646 0.14120398 -1.845416 11.495854 1.6751426 -2.1929996 0.9989174 2.9472282 5.550882 8.456373 -7.8403425 0.08535093 4.050814 -6.4291 1.8757361 3.1314812 -0.4099447 -13.183729 0.12951632 -1.6718526 1.3436674 5.521085 3.8159883 5.8437285 -2.6058614 -3.2869046 5.6234202 -2.8528466 -7.191973 3.0372262 -7.921821 5.709129 5.236434 0.15443683 2.2651618 -0.019402206 3.9281082 3.085092 0.6250686 1.3745377 -2.2166593 10.109667 2.3622506 -4.3576536 -7.6940117 5.8733444 -1.6144371 -4.1864886 -4.435268 8.427675 -0.56942385 -7.4446216 2.803676 1.612627 2.5954063 12.3613615 7.9779515 -0.0502491 -5.7117147 -3.1796238 0.027047068 -1.4720117 1.601133 1.4076108 -3.3695483 -2.4634426 -3.0428019 2.3836546 0.639555 0.43777657 1.6914265 2.4861164 -0.49713203 6.6970983 3.6626806 0.326739 3.2552352 0.83665884 2.0279536 2.793405 2.9135485 -2.8938272 3.984404 3.273933 -0.781203 -0.24316916 -2.0556328 -5.3652954 0.28049624 -9.082524 -2.1767263 -1.1230729 -2.5602236 -1.68546 -0.14983286 0.76986575 5.5615616 -3.3058832 -4.9272146 4.1784353 1.3677031 4.2932286 -0.30168864 0.23336326 1.2386966 1.5805151 -1.3253891 -1.0805869 -1.2392087 2.5276997 -3.0409124 0.20116583 1.0323148 -2.057527 0.5634492 3.6440752 5.508376 0.97648346 3.8579206 -3.3447108 1.31145 4.909964 -5.6904683 0.034695163 -2.736595 1.3162155 -4.7004166 -2.4042606 -0.4003052 0.9122234 3.0113313 2.661148 -1.0231974 4.3767347 -0.4520285 -2.9644673 1.0250474 4.3834257 6.518226 7.4704385 -3.1920629 2.2958798 0.83418083 -2.7784195 -4.843475 -3.7429025 -3.7715347 -2.9514613 2.6872537 5.86636 -2.427371 2.8056564 -0.6388628 2.7360923 -2.6683123 9.008632 2.2370539 4.2784843 -5.768553 -0.6532229 -5.6479244 -2.3905747 3.5634692 3.9617226 2.4653203	2-[3-carboxylato-3-(trimethylammonio)propyl]-L-histidine is a L-histidine derivative that is L-histidine substituted at poisition 2 (on the imidazole ring) by a 3-carboxylato-3-(trimethylammonio)propyl group. It is an amino-acid betaine, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid.
6971253	0.20217103 0.53888935 1.5059265 -1.3294704 -0.94270825 -2.8329139 -2.080925 0.2639558 -0.8283479 1.4744797 2.4285069 -2.0165405 0.55232424 -1.7829374 -2.4321177 -1.8804688 -1.3081794 1.2259948 -3.1493528 0.6277828 -1.8180201 -1.1814824 -2.913435 -3.236352 -0.7598311 1.5883982 0.63252187 0.9344169 -0.626437 -2.9089744 -0.0699539 -2.951536 -0.4474074 1.844443 2.7545037 -0.5324677 -0.117877886 1.8177023 1.5081838 1.7831936 -1.3817962 -3.161019 -0.6863409 0.10822305 -2.4290347 0.75694597 0.6803534 0.39008543 -2.0620925 0.400197 4.569218 0.55191076 1.2561908 1.9389796 -0.3263182 -0.7509575 1.8488232 -0.78214777 -1.0781873 -0.68001425 -0.68605953 -1.1900241 0.67781556 2.0485792 -0.94423485 1.6150358 1.1392105 -0.99198157 0.35980985 1.0089084 0.82306945 2.3277774 -2.197179 -1.1775365 -3.9315927 0.63489115 -1.6706238 -1.0491999 0.016596884 3.3447433 -1.0929112 -1.5592754 -1.0660806 3.224192 -0.25724396 -2.233504 1.3776206 2.2274842 0.17874195 2.5138028 -0.9235424 -0.6723176 -1.4789057 0.3610203 -1.7548593 0.75727993 0.77393496 -0.8598068 -1.5159491 0.73201656 2.318571 1.0124354 -1.1049635 -0.8333974 -1.8669487 -0.14073694 1.1229426 -0.38425913 -0.96192646 1.6053996 -0.34547782 -1.5518336 -1.1286777 -0.40199333 2.3363478 -0.09417927 0.88604796 0.51480144 1.9161488 1.0849786 2.4858854 -2.121397 -1.5624969 -0.62255573 0.35875565 -1.6534674 3.3139083 2.8305652 0.74882376 -0.05240345 2.4828808 -1.1147296 -1.8274007 0.6386011 1.298592 -0.105354935 0.40806657 -1.2101905 3.03305 -0.6435888 -0.31186035 0.061161555 3.3947787 2.492074 2.968451 -2.0868225 -0.7126375 2.460313 -1.5960468 0.3886881 -0.32333896 0.7012887 -1.8066707 -0.5090602 1.6795882 0.61481255 1.1809057 1.6624207 0.21378133 1.3211389 -1.583852 1.1418643 0.5195682 -1.5835494 0.62128514 -3.9691458 2.8008678 1.0063698 -1.1865456 1.0664805 -1.3761724 1.6671948 1.2274768 -2.5874743 1.479823 -1.6691251 3.5264854 0.12178581 -2.0738776 -4.403305 2.7426538 0.805646 -0.27224374 -0.40712625 1.0900706 -0.3530556 -2.4998994 0.284674 1.9060479 1.9598597 4.096367 3.5550416 -1.2867367 -1.3734012 -3.0561564 0.6047271 -0.1908884 1.4295387 2.3866858 -0.3912384 -1.5593501 0.1400547 0.9442594 0.6136865 -0.023160815 -1.0030694 0.83665156 0.1271755 1.3412653 0.74465084 -0.81900865 0.9959192 -0.17722732 -0.040111296 2.0856643 1.1730262 -2.4954367 0.99176645 1.8298163 0.8752825 1.314452 1.3935144 -0.7601313 -0.27753308 -3.222339 0.5523138 -1.1577692 -1.2005175 -1.9233762 3.0959268 -1.3438324 3.257457 -2.2936149 -0.2824944 1.5600708 -0.19433439 1.2524855 -0.16689706 -0.05563883 0.61522406 3.042217 -0.94465864 -0.4164136 -1.121615 0.69733006 -1.5879065 -0.4909157 0.896725 -2.9982183 2.1688442 1.6849513 1.3723485 1.7407469 2.2208817 -0.6038809 0.42012617 1.9888098 -4.9450827 2.311921 -0.95810074 0.26312014 -0.8617332 0.35958976 -1.990681 1.3261466 0.29643705 2.7592156 1.2577244 3.847033 -1.3614677 -0.49436674 0.3785117 1.6572287 4.511889 4.134632 -0.6811385 1.3851539 1.86516 -2.1277063 -1.7492775 -1.8260105 -2.0740082 -4.5236855 -1.0022678 2.6444066 0.4722285 -0.63552207 -0.29925677 1.3039558 0.20383629 4.99418 2.0222628 2.1758025 -1.8014675 -0.086709075 -2.6814253 -1.2428789 1.1802382 3.7297304 1.427609	3-cyano-L-alanine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-cyano-L-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 3-cyano-L-alaninate. It is a tautomer of a 3-cyano-L-alanine.
20264499	0.7269373 3.590673 0.2695708 -7.9383144 3.3205764 -7.135468 -3.5287519 7.483651 -6.62434 3.4144087 4.8274064 -10.175634 2.0128314 -0.14401801 0.10807413 -4.4806294 -0.8792992 6.1391735 -10.00332 0.32986426 -6.2405934 -4.393698 0.105127506 -15.784365 -0.42918512 7.6214747 0.42213184 9.591369 -6.836404 -4.8162775 -0.2768647 -4.582755 1.6306993 5.777852 4.100705 6.8629994 -4.106864 13.753433 -2.220109 7.1563234 -3.7685177 -7.408511 1.4102664 -3.091589 -10.092219 -1.6634396 0.37699813 1.7846729 -1.340057 7.5479608 7.8325243 4.4806533 5.501949 6.687943 2.4555678 -6.6978254 -0.78832316 -3.8349738 0.33026883 -2.2708185 -3.1490312 -9.987553 -0.044951864 10.935926 5.537264 0.72305113 -2.0678375 -1.037625 2.1519787 -0.77819604 0.48971042 -1.0884945 -3.0446048 6.6548085 -2.4943058 -1.9007456 -1.8039839 6.9808073 3.1265497 3.3338335 -5.1101317 -4.0815544 0.93654174 5.0521684 1.4899175 -0.740617 3.195515 2.1957622 12.299161 -6.046363 2.0603874 4.207392 5.155488 -0.8838574 1.5607297 -1.7710733 0.88354844 -0.7287332 0.776754 7.2272153 4.0785837 2.8529727 -7.006273 -2.2319012 -5.8172874 5.9543133 1.560716 -0.105163276 4.738429 7.857118 -4.9810395 4.7003074 -8.503839 -2.2140255 3.593123 -3.4664295 2.4533935 2.9817097 4.8862977 11.281284 10.015125 3.936008 -9.519091 -1.5635799 6.1467304 -14.4202 5.99732 11.5870285 1.6288339 4.4979177 11.83071 -6.144817 -5.1406493 2.4591386 7.996958 -0.88770086 3.5291357 1.3395287 13.420796 -0.23662347 -7.3574023 1.6250193 1.0056868 6.151783 13.760085 -16.234764 -5.8624873 10.01043 -10.063178 2.6881056 7.5988007 -3.062709 -9.845701 2.9504306 -6.9006777 4.613598 7.228765 9.64463 12.908914 -2.7559834 -9.244151 1.7899001 -5.6344576 -7.9719872 9.013398 0.40417254 9.384399 9.804209 -4.249328 4.7709627 3.3011906 6.68457 1.6707474 0.3210991 -1.0217725 -2.39435 14.078466 3.2380316 -14.618722 -11.202157 5.334125 -0.09275152 -7.428456 0.43622863 8.82597 4.84291 -4.7088714 0.91067606 3.984298 9.216238 6.4780426 9.9468355 -3.4280381 -1.6597546 -3.9984856 1.2997372 1.8489115 6.9966817 5.298285 0.19795652 -7.6885495 -5.08477 3.5857491 4.1594553 1.0639627 -8.553719 1.2201642 -0.0366068 2.9429302 1.4681004 -3.925396 2.4412024 5.867856 -8.851082 2.8798783 -1.5700047 -9.252624 -0.6539279 8.159977 -5.306361 -2.393154 1.4957175 -8.103284 3.459848 -19.14225 2.4230714 -1.5781887 0.18101507 -6.7224226 5.728319 0.1699718 4.9708223 -5.2831087 -4.610855 -1.548307 0.98757935 9.238457 1.5223063 -2.694853 1.5031304 -0.83828026 -5.228888 1.2247602 -1.7879488 2.91684 1.1102058 3.9176984 -2.7977324 -5.3767176 7.358124 6.354006 1.1822382 -1.3178796 2.099982 -1.1462841 -2.8976195 6.949839 -9.220669 -6.8958373 -7.119392 0.5158036 -7.1257167 -2.4370458 -2.0626528 1.2460579 -1.1225221 0.36154103 -6.797326 6.799212 -1.0780624 -5.3423615 -3.2313075 1.8513749 6.146728 3.6713805 8.336794 -3.4272158 -2.0436947 5.645476 -4.404258 -7.8524065 -4.9361444 -4.0103383 -1.00318 8.841173 1.7200642 3.575414 0.02520115 8.443811 4.989572 8.520586 2.0305977 7.00654 0.13057685 3.2599676 -7.8081427 7.3489532 -2.039586 5.7313285 6.757798	19-(4-hydroxyphenyl)nonadecanoic acid is a monocarboxylic acid that is nonadecanoic acid in which one of the terminal methyl hydrogens is replaced by a 4-hydroxyphenyl group. It is a monocarboxylic acid and a member of phenols. It is a conjugate acid of a 19-(4-hydroxyphenyl)nonadecanoate.
1018	-1.1985995 3.0568037 -1.4645548 -1.4724176 -0.16507527 -3.404072 -3.2330499 1.780355 -1.4012897 1.653796 1.1013201 -2.0609825 0.15226929 1.571595 1.7570369 -0.93168634 0.64025044 0.22429639 -3.621606 2.464292 -2.1188273 -1.091318 -0.75777155 -2.6915777 -0.5894801 -0.9718097 -0.8488739 1.7562449 -0.99915093 -2.6821513 -0.41563767 0.016756933 1.291025 1.6704806 0.5123894 2.497761 1.622551 1.1255022 0.6743023 0.84333605 -1.8385314 2.1876998 0.8854505 -0.9337419 -2.0616617 -1.1220104 2.8697374 -1.3462305 -1.1928983 1.0473651 3.5019433 -0.0052324384 1.298936 1.9096409 -0.36830157 -0.3644691 -0.90544385 -1.9377886 -1.779321 -0.4970934 0.31684932 -1.2352033 0.44099754 1.3808225 -2.147597 1.553537 -0.52691984 0.1325457 -0.7834907 1.8134056 0.42380154 2.09518 -2.189849 -0.6575981 -1.3895186 -0.2993252 -2.4514995 1.7558746 1.3921244 2.7418792 0.7594882 -1.5575153 1.2588736 0.6672614 -0.9737359 -0.5404332 0.19763058 -0.80918175 2.2222247 -0.6903272 -1.4387848 -2.9807215 0.023856454 1.3427945 -0.02433026 0.30839992 -0.299061 -0.5829266 -2.8734927 -0.7114263 -1.2920225 -1.7694149 -1.9780998 -1.7973363 1.318688 -0.18919869 -0.37791905 -1.5227171 0.10680488 0.74199337 -0.16899472 -1.7322978 -2.4161568 -1.8274461 2.1156888 -1.6742892 2.063961 1.8516022 0.8409264 2.175904 0.69107765 -1.0903306 -2.4176974 -0.5678243 3.266141 -1.7610801 3.3833866 1.8503292 0.43999043 0.26012745 2.1898208 1.2043953 -3.4900408 1.299878 3.331289 1.3277826 -0.9815541 -2.5400438 2.0413704 2.552201 -0.59451205 0.077008724 -0.6566516 1.9315654 4.199754 -3.9302557 -1.0864683 0.9280285 -3.0558023 1.1883408 3.6882648 -2.5586805 -4.6081905 0.7116811 0.15890747 -0.54824805 2.101048 0.020780623 1.4612291 -3.46049 -0.9269715 -0.73540604 -2.0623002 -0.5406608 1.4293644 -2.2989314 5.2476826 1.140399 -0.9251553 -1.1697012 0.002126053 -1.9652447 3.5033858 -0.44980615 1.4598411 -1.4699032 1.7713242 0.34940022 -1.8260851 -0.4521187 3.194451 -0.8733872 -2.0070941 -0.214114 2.1356888 0.35608333 -2.8401928 0.9697962 -1.4056572 -0.5171949 4.4695444 -0.9943538 0.2854339 -1.1599001 -2.4069755 -1.3873872 1.3593631 -0.43152758 -0.19923064 -1.1038527 -0.13320693 -3.149577 0.7041721 2.7448678 -0.6766702 0.9232885 1.5985693 -1.1312102 3.547237 2.5139961 0.29563165 3.1384687 1.2868997 1.8294328 3.2236898 1.0568862 -1.7323927 0.5890765 0.41769612 -1.2148175 0.728283 -3.4775252 -3.3328953 -0.6732606 -3.2173681 0.44889727 2.3605874 -0.012071654 0.3868986 -1.6328785 -0.07536507 3.9299 0.17681164 -1.2304763 -0.45539665 0.5339094 -1.126359 -0.22210401 0.39723375 -0.5100348 0.046247195 -2.2618692 -2.1978238 0.4958567 -0.1384919 -2.1680555 1.8487179 -0.082260735 -2.2499385 0.04292566 2.0106034 1.9703163 1.3800132 -1.2412266 -1.5530956 0.7610862 2.0923998 -2.546368 0.24948624 -2.3490095 -1.5783015 -1.5237174 -2.4474742 1.6335909 -2.6689894 -0.7553455 -0.931554 0.7207163 -0.016154047 1.3301167 0.28127682 0.4684406 2.225138 3.8329866 4.2222953 -1.9446738 1.0524426 1.1450845 -1.3476229 -0.2657567 -2.2124689 -1.6989999 -0.41714182 1.8777456 1.138698 -1.730359 2.1450992 -0.7694554 0.7570965 -1.2664672 2.3103364 0.023107305 1.8466552 -1.2029338 0.37789574 -2.3633802 0.5858458 0.39368436 0.9691228 2.0038283	Picolinic acid is a pyridinemonocarboxylic acid in which the carboxy group is located at position 2. It is an intermediate in the metabolism of tryptophan. It has a role as a MALDI matrix material and a human metabolite. It is a conjugate acid of a picolinate.
84802	1.7809484 7.3242693 -4.9566646 -3.7842414 -0.5166197 -5.1337056 -7.895088 2.9458394 -5.191058 7.581234 8.9439745 -9.2748 3.597869 6.938996 4.174419 -2.9908013 1.7987387 -1.2046266 -12.705583 4.6442747 -4.871808 -3.5980463 -0.6070503 -6.337158 -3.7953198 -0.20366722 -1.7323639 6.9939995 -2.7412102 -9.501578 -1.43555 0.10918478 -0.08984439 5.469898 2.055926 4.484186 -1.4451475 7.418522 2.6233244 0.48640034 -3.07748 1.0930738 -1.623494 -3.279374 -1.904922 0.43122727 7.687823 -5.7615004 -2.4943483 2.7426667 7.875161 -2.7046561 3.437419 5.442349 2.9762368 -2.3844 -1.7440122 -4.702668 -5.406795 -0.8409475 0.6723335 -2.0496397 0.83528066 3.1741316 -2.1443498 4.2069507 2.5179484 0.9717618 -0.6279181 1.6007552 1.1902884 -1.4296397 -5.2220316 1.1469187 -3.8900094 -2.4788623 -5.845409 4.724236 11.120968 5.5849385 -1.3123417 -6.124037 -1.3397858 4.223325 0.49868473 -1.6571982 2.2617047 2.210497 9.464452 -1.7986664 -2.0799153 -1.1956456 -2.5369349 1.085233 -0.91532123 2.7723558 5.567829 -3.8713698 0.24582785 1.7955266 -1.5916144 -4.3106227 -4.864937 -1.6900597 0.35370588 -0.31777567 2.6393719 -6.3075953 1.5499766 5.3968577 -8.84142 1.2836034 -7.741827 -3.306336 4.7378826 -1.164344 0.51574194 3.1711824 0.09229909 7.1028886 5.494272 -2.8949926 -5.1754165 -5.500525 8.148711 -9.141311 9.174973 8.194823 2.005116 6.436571 5.8399653 -4.1340165 -9.814265 5.9853806 5.1576123 1.7452587 0.6771775 -6.9373326 7.4752684 5.474088 -4.12083 0.5174369 -2.7374115 2.3372731 11.166992 -8.335703 -2.235768 7.3833885 -6.703134 0.6469903 6.2254295 -4.197961 -8.565794 0.09694868 -1.3313648 -1.0567416 5.1443167 3.2794626 3.4975746 -5.085066 -4.331501 -0.043057173 -9.133494 -0.84593433 6.124285 -4.4669824 10.605393 8.125465 -5.437367 -0.9421885 4.216776 3.0018382 7.2467575 0.6303183 3.8218138 -3.221558 11.570119 5.2456923 -7.5942073 -1.8444282 4.7001877 1.2159597 -6.5320582 -3.4400043 2.7480502 1.9852285 -8.475469 6.934876 -1.2024446 -0.07462665 9.958575 4.2166576 0.11435493 -0.946658 -5.186747 -3.663897 2.1300645 -0.376315 -0.21468915 -0.9080731 -1.3860791 -9.392439 2.1447194 3.8959367 1.7319537 0.8083202 1.7390851 -2.1016662 5.5258217 5.403195 -4.8514237 8.265437 5.642807 3.3318462 4.951762 3.2785304 -1.951059 4.711629 0.27441242 -0.6349923 0.5363927 -8.3832655 -6.0174685 -1.4174656 -8.659523 -0.22594593 9.9034815 -5.1052895 2.3830314 -5.4351454 3.1757572 9.9471655 0.7291323 -3.2454686 0.5072676 4.760433 -4.1973014 0.9873158 1.5278099 -0.08698049 3.8696792 -6.667503 -2.4840236 0.94567615 -1.2438674 -2.260364 8.530202 0.5353854 -4.5735054 4.788221 1.1150539 5.550594 7.758277 -0.77507466 -5.845951 -0.7236743 3.0481687 -5.4213223 1.4343665 -7.7825575 3.228026 -2.8780446 -3.9270709 1.9977229 -4.0675073 0.79664147 -2.4384787 1.9764854 2.0570643 5.4758015 -0.6402694 -0.8451444 4.9036593 9.408441 10.499218 -6.400839 3.349545 3.1393437 4.4129095 -1.1344602 -8.086002 -7.090751 -4.3082433 4.7147303 7.0657105 -2.617661 6.894709 -1.8372104 1.6897119 1.0599645 4.611352 1.6152637 6.3423386 -5.0918703 5.697018 -5.896603 1.385228 4.2175 2.6078234 2.2240796	Disperse Blue 124 is a monoazo compound consisting of diazene with a 5-nitrothiazol-2-yl group attached to one nitrogen and a substituted 4-aminophenyl group attached to the other; used as a dye standard for the assay of allergy-releasing dyes in textiles. It has a role as a dye, a hapten and an allergen. It is a member of 1,3-thiazoles, a monoazo compound and a tertiary amine.
5585	0.37366915 2.1591911 -3.2621732 -2.038719 -2.19524 -2.0659614 -4.0756335 4.511889 1.5439568 0.90522367 5.4255414 -7.19891 0.29211628 12.573303 4.3560524 -3.0611498 6.5707455 -1.3470428 -10.467257 2.818559 -3.1651301 -4.883562 0.7575323 -2.224908 0.60642886 0.17219694 -1.1460252 7.7115874 -3.027187 -4.284539 -0.34104395 -0.9518693 3.9978614 4.9197845 0.8199117 5.30959 0.42009723 2.9786742 0.210083 -1.2159752 0.7577499 1.4949502 0.41120675 -7.9578915 1.8773967 -0.6066491 6.975063 -3.0693917 3.6531665 5.3214116 3.740665 -1.7644465 2.8676844 5.040928 -0.08186199 0.5148777 -3.7971227 -4.8855953 -2.1737132 -0.39680275 -0.9274707 -2.1077933 -1.3939072 0.48287258 -1.4986086 -0.2675276 0.83475506 4.644724 0.9915379 0.5332056 2.8896036 -2.1246932 -1.5398693 -1.7996955 -2.4508262 -2.0201068 -4.0242662 8.24475 7.5916586 6.3396864 0.4816976 -3.171569 2.755 0.9313939 0.08111288 0.20020998 -0.4466619 -1.3379875 6.149276 -3.9435625 -3.1002493 -3.150252 -0.23005809 -1.1619687 0.9303473 2.004578 1.7645407 2.5285258 -2.206319 0.96506786 -3.02577 -7.6620097 -4.377653 -0.7051581 2.6745434 1.1157143 1.6951692 -3.9230988 3.7015748 -1.6741052 -4.1857333 1.2525419 -2.3200657 -0.83878267 5.2695303 -3.0245068 0.53795505 -1.716299 2.5678475 6.1986365 4.4960756 0.6683367 -3.4990819 -3.9894705 5.452514 -6.8284764 4.693629 2.4380312 -2.6744094 3.043122 3.1391568 1.5332918 -6.5309253 1.0501726 8.30002 3.33882 -1.0684049 -2.1369286 2.7881 9.517314 -2.9104662 -3.282139 -4.23503 4.6445775 8.088255 -4.5476165 -0.77866554 2.0662007 -5.5582657 -1.7752289 4.376044 -2.0198047 -11.907643 1.9621111 -1.9461181 -0.09380704 3.5400283 1.8313584 -0.40261862 -6.680262 -1.2102852 0.570987 -2.731272 -4.350736 6.857409 -2.1765373 4.81274 5.2641306 -2.1690462 -2.3340702 0.18139559 2.6046154 4.652672 -1.280995 0.53552103 -1.5592433 4.1354055 1.9037633 -0.9373133 2.0391357 3.8179915 -0.55742735 -4.592805 -1.572018 0.8397018 0.16533859 -5.9846926 4.40991 1.1599245 0.9450434 4.3177953 -0.76198304 -1.1243613 0.32554844 -3.675693 -3.0633788 0.0566321 -2.6722753 -2.230189 -1.9471611 -0.21805301 -4.7218814 0.70924944 2.752715 -3.1619122 1.3001344 -0.6283269 -3.072487 4.6052012 1.7180933 -2.2622743 5.469609 0.74601525 1.214665 1.9764271 0.47108516 0.5004009 5.8601284 -2.1060183 -2.369905 0.09609515 -6.3936114 -5.988786 -2.9129677 -4.4686446 -1.4326174 7.560173 -3.3312542 2.7038476 -5.838389 4.648599 9.004424 3.5749269 -2.6391616 -3.1450145 -1.4329157 -0.8413679 1.9610485 0.8347115 -1.7659435 2.323514 -5.6743107 -5.458519 -0.012303583 0.17317984 -0.7227062 4.5009933 1.2547429 -4.713368 0.4745384 0.6087082 4.43614 5.4422703 -1.3075954 -3.9215324 -0.35270804 3.0847354 -1.9753735 1.2535872 -7.7206874 1.2104008 -2.0443692 -3.2175412 5.883293 -6.917729 1.7842468 -2.078277 -1.0803115 -0.9590858 4.6789637 3.535425 -3.1876147 0.64033604 6.7106457 7.4129915 -3.961615 3.7690973 5.4995766 2.0115135 -1.0666735 -7.98592 -4.3252544 -4.065585 6.735801 3.9814858 -3.5646796 1.0316396 0.6495309 6.079881 1.3848819 0.5216035 0.512429 6.268146 -4.20009 0.92858577 -4.3664784 0.28496033 0.5227661 -1.0304568 2.0012522	Trioxsalen is 7H-Furo[3,2-g]chromen-7-one in which positions 2, 5, and 9 are substituted by methyl groups. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered orally in conjunction with UV-A for phototherapy treatment of vitiligo. After photoactivation it creates interstrand cross-links in DNA, inhibiting DNA synthesis and cell division, and can lead to cell injury; recovery from the cell injury may be followed by increased melanisation of the epidermis. It has a role as a photosensitizing agent and a dermatologic drug.
193520	6.119631 20.76803 4.300747 -6.93689 7.705723 -24.504845 -3.0503314 16.00662 4.568506 13.315773 15.352986 -15.341264 -0.875406 8.066562 5.2034783 -8.83705 7.3279257 0.051603764 -34.25172 13.78 -20.197657 -18.037199 -18.470055 -18.11845 -16.108719 8.2386 4.0342436 18.385088 -8.185077 -14.865273 0.1372367 -0.8740504 3.735398 16.948689 19.657307 8.485493 2.8581219 21.333876 0.16678336 4.552816 -12.998284 -0.63137627 -4.9649334 -8.433432 -21.07125 -0.2618067 6.7485557 1.0021613 -1.9163721 11.297717 20.887505 0.24275927 12.891937 12.38667 18.765394 -6.3638196 3.2420106 -1.4177401 -8.0464 -13.660297 4.002458 -14.414686 11.896692 19.179007 -3.725386 -0.95293283 5.2027397 1.2213328 5.927107 3.9183123 0.3343355 7.068509 -21.665762 10.298812 -0.798017 2.7563684 -17.539366 10.379509 5.475588 6.2318554 -9.361089 -9.767215 -0.7651661 10.578342 2.24196 -2.5462759 13.039192 6.98178 18.293306 -11.596979 -3.8197575 -0.04029663 8.45987 3.6367576 -5.5492134 -0.7153406 14.889555 -2.632933 7.557755 4.6121125 11.031596 9.883188 -12.676289 -1.6777581 -2.8712726 -0.91699255 2.2515733 0.40262154 7.840084 23.568794 -18.34101 -2.782433 -13.244047 -3.116024 13.593366 -3.0009394 -2.822841 2.8484848 14.107871 14.982116 19.06276 -0.20710906 -26.627811 -0.7072187 11.611362 -23.73996 29.349897 16.349228 -3.220794 21.774172 15.308617 -0.43208086 -18.58143 20.249203 28.046797 -0.00060610473 8.845656 1.2710786 29.524218 16.397783 -2.9972484 -4.987975 4.484976 17.365208 29.28388 -25.435783 -8.323621 28.039118 -25.44819 4.930451 16.897722 0.361211 -24.954775 4.990892 -9.14082 6.532558 21.1955 22.868896 26.883274 -12.284642 -16.229038 1.3141277 -23.77904 -11.083572 10.154743 -10.703894 31.349337 13.646686 -16.529293 -0.64997154 7.9382744 13.70037 11.965986 -6.0635004 0.80281633 -6.3139124 27.185904 10.3691845 -5.0415707 -6.749039 1.8655316 -2.463004 -7.557269 -1.203787 17.390005 2.809822 -2.1910005 -4.330103 3.6540647 0.18200253 15.8368435 14.062292 2.7890992 -5.0249057 -5.009521 7.800194 2.7333272 -1.6790522 -1.5154257 -1.6976262 -9.348108 -10.81225 12.980449 16.728065 2.8987997 1.6458766 2.462644 -3.392252 11.49175 13.386091 3.3687327 4.4900465 1.751693 1.3218234 1.562972 12.11844 -7.735368 7.959535 14.362618 -2.2235413 -4.5929494 -7.4822397 -9.274534 9.502263 -20.144484 -9.52953 -6.9732127 1.9381595 0.0384318 -0.6177522 -0.39389345 12.471161 -8.4655285 -6.3780828 -0.8908574 2.4991832 20.118637 -3.491641 -4.3468122 -4.6290703 5.657958 -0.40735495 -0.5361042 -5.2972713 12.543203 -1.7932069 2.4047568 -9.617395 -4.6538444 0.16814122 15.3822 7.5246406 4.6392126 1.154748 -2.0246127 7.5095186 5.5912414 -21.825912 -7.1887193 -4.055557 -2.8220248 -10.519494 -5.0284724 -3.6236255 7.760031 -3.9170175 8.687752 0.6949042 10.568358 -7.094641 -1.2968128 4.7814245 13.361064 -1.8740529 21.598711 8.170792 -4.723335 -13.969735 1.7321715 1.2395164 0.34165633 -6.6376653 -8.36989 0.18875976 14.201056 -9.054848 0.49379906 -6.842335 10.55254 -4.0747743 16.150368 -3.830694 16.443441 -5.7420583 3.3897934 -19.2278 -0.9636105 8.149873 7.673045 8.596036	Nonanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of nonanoic acid. It derives from a nonanoic acid and a coenzyme A. It is a conjugate acid of a nonanoyl-CoA(4-).
90657121	-3.0595248 2.9601612 -2.2997065 0.0039284453 -1.229001 -9.14641 -7.7600436 -2.106852 2.1713095 0.95830256 8.83756 -9.815548 -2.762594 19.019667 7.384737 1.2015729 8.125388 0.054805323 -14.07922 10.09655 -2.077559 -4.454411 -3.9026003 -5.6589503 -3.7008743 -0.007934764 -3.138866 14.693547 0.87215984 -1.0113379 6.9534025 -3.6733155 6.738384 7.2089725 5.584406 1.7224575 0.87147236 3.8272433 -0.70443225 -6.5406256 -3.990567 4.1621475 -0.6746757 -6.4318566 5.4928083 -9.840707 7.8347697 -9.553188 4.869074 6.2198544 6.4440947 -6.0918336 6.796601 3.380012 1.4606977 4.3072605 -7.444242 -1.125883 -6.6082497 -3.6577706 -1.8063707 -3.750334 -6.6805177 8.945805 1.1743844 -5.747057 2.6975327 2.5252686 0.59542084 2.278239 0.83206224 -1.1695421 -0.4661014 1.0290297 0.7706436 -4.039612 -11.04335 17.054132 10.270492 7.5502954 -2.5817251 -5.241229 -0.904449 2.0570114 3.1086156 -4.6228347 -1.0268208 -7.9696474 16.579231 -5.939949 -3.099463 -4.432103 0.19477423 -1.6090347 -1.173912 4.0876293 0.9121267 2.3683903 -0.47766107 -1.9595742 3.1747265 -11.985545 -10.238934 -3.4585812 6.586122 6.3460355 0.0768182 -8.442217 2.339231 3.37342 -3.6037674 -0.78231806 -3.4650054 -1.8212179 12.982304 -6.505018 -1.0402147 0.84575653 6.692458 5.227724 5.115608 2.0589254 -3.1274471 1.9382821 10.615976 -15.041208 10.9620285 6.769404 -8.229261 6.0454707 1.5765879 2.907981 -13.352576 5.6311226 15.054333 7.3828807 2.8555315 -0.13455355 4.5528097 10.166931 -4.935113 -1.6082968 -1.2209327 4.172278 9.687243 -6.7784486 -3.2425587 2.9398499 -9.132347 1.6210767 5.7681246 -2.6326182 -15.287975 3.5833144 -3.498773 3.0784452 8.893628 0.23595197 4.561293 -9.065693 -10.009501 0.76195264 -4.7855177 -3.991318 7.3970995 -5.045845 14.129123 9.607404 -5.0286846 -5.5369973 1.6251395 4.5043774 7.5375543 -1.8867368 0.45065334 -1.9605584 2.7880142 6.8824573 -5.167814 4.0903354 1.8224455 1.4302317 -8.780113 -4.789176 5.7720556 -4.5483375 -4.787241 2.1706264 1.0740846 3.3952744 3.4588575 -2.9311223 2.1550353 0.99420583 -4.457084 0.14282775 3.6762662 -5.012679 1.3564805 2.1964316 7.378452 -4.801582 3.6161516 4.7552004 4.123696 0.12958914 -1.6884006 -1.958492 2.3401423 4.289016 -1.3034744 2.4621747 -0.47798777 -3.4375374 3.4143057 4.7603245 2.3655033 2.9635448 -3.650577 -1.6487457 8.021823 -11.47046 -5.7858896 -1.6685085 -6.40945 -6.6235256 4.6789846 -3.8960574 1.4378937 -3.2468224 6.30148 6.935551 3.6036596 -1.421029 0.01072488 2.052127 -1.9167104 1.997869 -4.6236014 -3.7367122 -1.7543579 -9.965963 -7.7481456 -0.21569692 1.8104372 -1.3652358 4.838435 -0.13216914 -4.910292 -2.2946837 1.1676824 8.583734 7.674107 2.4374251 -3.402044 0.8645674 3.4722672 -9.447381 -0.8417819 -5.606373 -5.01909 -5.5835752 -4.3682127 3.6516938 -8.934471 -1.7568862 -4.3129907 2.5314567 2.1790423 6.85034 2.1623652 -7.233026 1.1590021 9.701331 13.452266 -3.926546 4.2549887 4.4395947 -0.37716466 -2.2466214 -15.887448 -5.1862316 -10.680543 9.54144 7.364974 -7.5582666 1.9444917 -1.7648752 7.7264786 -0.033305883 0.31899452 -0.5570371 13.994045 -3.98011 3.310428 -9.22952 -0.6446333 -4.076562 2.0840285 9.127099	(-)-noscapine hemiacetal is a lactol that is (-)-noscapine [which is also known as (-)-alpha-narcotine] in which the carbonyl group of the lactone moiety has been reduced to give the corresponding lactol. It is the biosynthetic precursor of (-)-noscapine. It is a benzylisoquinoline alkaloid, a cyclic acetal, a lactol, a tertiary amino compound, an organic heterotricyclic compound, an organic heterobicyclic compound, an aromatic ether and a member of 2-benzofurans.
86289952	1.6442941 5.727527 0.33503664 -0.04090768 -0.86004156 -6.564317 3.1905618 5.32472 2.1330035 4.9662514 3.430875 -3.209582 -0.6570729 3.2630892 0.22575611 -1.3483287 5.2289205 0.14464515 -9.437347 5.82304 -5.4720616 -5.9564924 -5.3491564 -4.2894797 -6.6569195 0.90719545 0.5722696 6.145384 -3.0703177 -2.6719468 -2.0143595 1.823572 2.5549886 5.1011934 5.8367968 3.5851452 2.472101 6.113411 -1.5913614 0.67148566 -4.0684905 1.9978228 -1.9993548 -3.4884112 -7.0246882 1.3474437 3.9361353 -1.0597476 -1.3554646 1.3829482 5.6764255 -0.3296816 3.5460238 2.719421 5.717451 0.29842052 -0.4552174 -0.48701173 -3.274101 -5.2551017 2.6119518 -5.4552703 5.200214 8.339055 -0.8251794 1.209393 0.64154655 -0.54553986 4.006675 1.2766144 0.44207954 3.9381511 -7.7871275 4.3831434 0.9512405 0.84389263 -5.2542615 3.4145532 0.72384197 0.92215383 -1.2148595 -2.3788564 -0.70001256 0.5020862 -0.9704667 -1.4480808 4.963984 3.2408292 5.8132644 -1.4479021 -2.0064137 -0.13109863 3.126769 0.44278038 -2.2973468 0.936967 6.2816734 -2.172023 3.7852833 1.1015689 5.447472 4.13367 -4.0588694 -2.1523328 -3.4107556 -1.5238434 -0.24666598 1.3499418 3.625662 7.030561 -5.187911 -1.9070258 -3.6205208 -1.0856386 2.1055634 -0.5672388 -0.7807033 -0.4411326 1.8158958 3.1874654 4.052654 1.5542747 -9.361634 -0.009926692 0.21335995 -4.995768 6.9059305 5.5826087 -1.9155972 6.6740823 4.2265506 0.3392593 -5.889277 5.0031147 7.961214 0.2577132 5.4543896 1.6123695 10.044526 3.1492271 -2.5724392 0.4551652 -0.31261304 4.8726873 8.601131 -9.369576 -3.1271577 8.5381155 -6.5344863 3.5785902 5.056404 -1.2039475 -8.182655 1.1106825 -1.937331 4.7722325 6.678837 7.471819 8.67779 -2.1670477 -5.101174 1.4959142 -7.732167 -2.296823 0.34755766 -3.2706428 10.536086 3.3777964 -5.354648 -0.32680848 5.0379057 6.5452604 4.295556 -1.1687908 -1.0155209 -2.6481194 10.532208 4.393719 0.30453822 -0.6000295 0.45585984 -2.239609 -3.6528149 -0.0425596 4.714917 1.572107 1.0257604 -0.8132813 0.81600493 -0.49764732 4.452899 6.039349 3.4483519 -2.4081078 0.013812225 4.7349486 3.981215 -0.6805055 -2.9177117 -0.535319 -6.8075557 -2.278925 5.9597006 4.751437 1.1448146 0.90664786 -0.30723378 0.6777403 3.20905 5.3819 2.0403347 0.86008 -1.182851 -1.5951378 1.4311807 1.6127933 -3.871842 3.5630126 7.9731812 0.7925099 -3.453108 -0.8721297 -2.1954465 4.4787 -5.1013675 -4.7158103 -3.1327384 3.2563226 -0.5675477 -0.495469 1.2968224 3.9972887 -2.50202 0.5279235 -2.4157557 -0.53556645 5.220471 -2.0927553 -3.3714123 -2.48709 1.259954 1.1885079 -0.3395491 -1.9466563 5.0866737 -1.1019859 -1.9020005 -1.9815392 -0.12833679 -1.1228387 3.3221128 2.3429713 1.0444764 1.7569021 -1.2809787 1.1012192 0.79705673 -6.867696 -1.4706213 1.0881386 -1.0311112 -1.9242507 -0.61700153 -2.039935 3.429366 -1.9861324 4.0851316 -2.6667604 1.0934651 -3.7128713 -0.9108602 2.5862174 4.7919083 -3.4572122 6.7230163 4.616425 -4.2188683 -6.8622756 -1.5278637 -0.15788862 0.25193834 -2.8579683 -5.6045876 -2.0466676 2.7451832 -5.5134587 1.3286588 -1.9881852 3.376321 0.22485472 4.387604 -4.1449423 4.1429143 -3.3504517 0.033954665 -4.5003924 -2.717388 4.7702055 6.1212296 4.2571073	(R)-3,5-bisphosphomevalonic acid is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at positions 3 and 5. It is a conjugate acid of a (R)-3,5-bisphosphonatomevalonate(5-).
10250769	-1.5632011 4.354144 -2.855461 -4.2267966 -2.4524648 -9.69324 -3.6184082 1.7609701 -0.9487414 4.730595 3.6115797 -4.731372 0.29885668 0.9604892 -0.16703689 -3.33439 5.4932623 0.13669196 -8.082445 3.514781 -2.1922314 -6.6213613 -2.8803034 -4.6864142 -1.0064456 -1.2555209 1.4792452 6.2321005 -2.486881 -8.746439 -0.54948753 -3.2949896 0.6159241 5.6190143 3.7406754 3.9742792 -0.677963 2.2856834 -1.576697 3.1014037 -4.36557 5.7532945 5.304022 -3.4412556 -6.3429794 -2.4151306 3.8599567 0.2030513 -1.9398727 2.7896914 8.7654915 -0.1945141 5.213593 3.7316818 1.2507952 0.73686594 -0.5068456 -2.193689 -3.084678 -1.5424768 2.4390657 -2.8898482 0.12589258 6.572521 -5.6022263 3.699754 3.177501 1.9099896 -0.30381042 2.5405846 -1.7919061 5.086625 -10.026463 -0.79750055 -3.0014768 -4.891201 -8.300478 4.7160497 4.092043 7.8070235 -2.484031 -5.0965347 -1.4409899 5.52986 1.1698165 -1.0308986 3.718875 2.1515234 10.072171 -3.681325 -3.207241 -2.808734 -0.44290617 6.8263946 -3.2820144 3.4982557 4.2326183 0.42077765 -3.9215848 -1.611084 2.575436 -6.0347767 -6.4442225 -2.434401 2.6485276 -0.54457283 -2.2557683 -6.8149624 -2.480976 7.9335456 -2.9011412 -2.703411 -7.7889996 -2.8602488 5.1399636 -3.3516839 5.268712 3.3082871 1.0621312 5.6514277 1.2309088 -2.705764 -3.6708605 -1.1064563 7.847106 -10.588216 10.367115 6.0083814 2.4348803 6.461718 6.949245 1.57255 -9.365835 8.785443 9.898341 1.7502928 -0.12891889 -0.019275934 8.278626 6.103789 -2.954034 -0.4620176 -2.5044553 3.6395075 13.155546 -10.369772 -4.068905 8.192491 -6.120846 -0.013442084 6.5848336 -3.9789586 -9.797854 2.2649617 -0.2906973 -1.6545151 7.3993998 3.8114076 8.14454 -9.40106 -9.40816 -0.7033877 -9.835298 -3.061859 -0.2282058 -4.5935135 17.734936 8.163333 -8.807614 -2.9945376 1.8495244 3.761983 8.949032 3.7903593 0.15608044 -6.162729 8.1383295 8.125444 -7.6829004 -1.3288484 4.4894004 0.5441967 -6.4986267 -1.5015924 2.5779169 -0.67703176 -5.9499483 5.3090773 -1.1634591 0.35573205 10.521457 1.5967959 3.9441092 -2.9019558 -0.8231171 -1.7524378 5.709025 3.1194177 0.008245749 1.2006037 -3.482775 -7.8854647 1.4417642 8.231992 -0.7321363 0.08855326 5.1743355 -0.7718031 4.4174027 4.0176377 2.879036 1.4451715 2.8638444 0.65795386 4.3499107 4.8611217 -5.732467 -0.3265951 2.0263252 0.47011265 3.6858196 -3.9691565 -7.2641068 -0.1528647 -10.712057 -0.6747175 2.8107378 1.5107703 -4.263394 1.0565957 4.003084 7.3543043 -1.9684896 -3.514395 -1.4143953 2.900868 1.3765407 -1.8175416 -2.4763455 -3.3529785 0.92948717 -1.0257736 -2.8968775 -0.27219892 -1.2723358 -4.147804 2.9855006 1.1168799 -4.7757397 -0.14758189 6.080129 5.5666757 -2.4130635 -2.7226586 -3.511277 3.3308916 5.1244063 -3.800604 1.2676747 -4.66621 -1.5576941 -5.5498238 -6.2872934 -0.93758196 -2.9447923 -2.700836 -1.1425556 4.479629 4.4057093 0.84426 0.36690694 -2.2400682 4.148569 9.153664 8.5523405 -1.7155122 -1.6130755 0.8651458 -3.754344 -1.8101828 -7.806237 -3.1448896 -3.7210174 4.1116004 4.0222354 -1.6913762 2.8545558 1.3150295 6.023001 0.853587 9.5282545 -2.8696864 9.482754 -1.1878699 0.96985936 -11.599044 2.0006757 2.2498932 3.7236888 5.6885195	Penamecillin is a penicillanic acid ester that is the acetoxymethyl ester of benzylpenicillin. It is a prodrug for benzylpenicillin. It has a role as an antibacterial drug and a prodrug. It is a penicillanic acid ester and a semisynthetic derivative. It derives from a benzylpenicillin.
5275507	-0.3756759 1.0739514 -1.8023043 -5.3384895 -3.8900416 -2.9585018 -2.3841617 2.207537 -2.5882494 4.977969 4.8085814 -3.7983713 3.8189158 1.1984893 2.5966685 -3.9588637 2.7607694 -0.68612736 -7.7394013 -3.3088 0.7527447 -3.8487675 -2.1002784 -7.228351 -2.533361 -0.96927214 2.6006653 10.866248 -2.954196 -4.8373256 -1.2372607 -0.54260653 1.8921858 2.1920626 5.7717543 3.9310062 -0.3970109 3.3932714 1.4705954 1.0745853 3.1352246 -0.6281356 -0.34567618 -4.6596684 -4.7565875 2.330387 -0.36644065 0.93753237 -0.44624892 3.431027 4.6549954 -2.3223479 4.239551 5.9018 3.256054 -0.9767528 -1.6406428 -1.1494768 -0.27898914 -4.8389316 3.2064288 -3.5262394 1.0542359 7.0876226 -4.2295303 2.8383932 2.4219313 -1.443875 4.7289186 -0.56960046 4.046845 3.2872725 -7.8888717 0.91775507 -2.4024906 -0.484505 -5.2059994 2.0937886 3.121699 -2.1143267 -4.3536325 -0.78571486 -2.4683304 3.7904725 2.208308 -1.3643125 -1.3258069 -1.8724202 3.7388742 -0.91946113 -1.0673506 1.5169419 5.6797895 2.18841 -0.451926 -0.35105282 3.4636996 -0.8746717 1.2720889 -1.668877 2.573546 -1.6044087 -4.4460583 -3.0288656 -3.056638 3.002603 -1.607252 -0.8683977 3.2367296 2.8545861 -1.8085188 1.356457 -7.66296 -2.384663 -1.6843045 -3.333583 -2.3274045 4.4266906 3.428947 7.8899803 4.8313446 1.094145 6.32306 1.7516289 1.0334967 -9.013979 6.243897 6.032776 -2.1268752 4.840666 3.2164278 -0.7531539 -7.1608715 4.3431997 5.686142 -0.87401766 -1.2633352 1.9902194 12.868164 6.1269627 -4.211763 0.018481202 -1.4225984 5.075969 4.487985 -15.407446 -2.7688215 2.1516373 -7.473407 1.1080159 -4.256108 -0.8587449 -9.161009 4.6111045 3.6016147 -1.4322151 3.9800992 6.8451447 10.400401 -4.506591 -9.954688 2.4831939 -0.5158375 -6.2016315 1.4339705 -0.79060036 2.2680852 7.6308546 -5.598308 1.5844616 2.5671334 7.355817 -0.377827 3.4537532 -3.8329554 -2.0299578 8.167801 6.5251083 -4.245118 -4.3392897 0.7204317 -0.89578736 -6.661665 -0.116957135 5.0566864 2.3030198 -4.947484 0.51259434 0.015408494 1.0163256 1.9843132 7.8610477 3.684203 -2.2345896 1.2711505 1.1637104 6.176865 0.41402623 2.0381777 2.8862026 -0.9318769 1.2865901 2.2579784 4.088269 -1.5728172 -2.086925 3.0423903 -2.773411 2.228004 0.3503634 -3.954781 2.5763419 0.992251 -5.9084964 4.5988836 -1.3478045 1.2279592 -1.8005356 4.868777 -0.86981213 0.05978414 6.7562275 -5.662203 3.2635956 -7.731774 4.7302213 -2.417951 3.4414787 -0.8169286 2.455364 1.1987625 2.3470268 -3.8481793 -4.0551877 2.1250648 0.712851 1.394151 -3.6257408 -4.836376 -5.304704 -0.93488973 3.2371747 -0.09370934 -1.5572021 -1.6046063 1.5662329 -0.00028453767 0.13844767 -3.6735637 4.3095183 2.8639169 -0.4481991 -0.2607277 1.2994443 0.78210354 -2.382866 4.000617 -3.1716523 -1.5833504 -2.2049303 -1.3825783 -7.4219875 -3.1014073 -0.031271175 -0.7063275 5.0567155 3.3156178 2.187861 3.193769 -2.1193948 -3.2309704 -2.087494 3.314814 4.097892 -0.036294613 4.1359167 -1.1892607 1.3795401 2.0205286 -0.20179293 -8.3441515 7.2735267 -2.729309 -1.4206076 3.233965 -1.0801643 -0.4736722 -0.5991389 6.1266026 4.881007 6.7706223 1.4164298 3.4906313 0.9219905 -1.1542751 -5.25027 1.6129128 2.296889 2.992688 1.933949	Farnesoic acid is a methyl-branched, trienoic fatty acid consisting of dodeca-2,6,10-trienoic acid having three methyl substituents at the 3-, 7- and 11-positions. It has a role as a signalling molecule. It is a methyl-branched fatty acid, a trienoic fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a dodeca-2,6,10-trienoic acid.
56927922	3.2463918 10.653718 -0.8705413 -6.134245 5.5535107 -6.875989 -16.443745 3.845717 -11.304743 4.284475 8.308444 -7.458472 1.5038075 10.487623 2.0191607 -1.8917588 3.5046196 3.6294446 -5.9944534 6.531002 -8.714036 1.5046421 -5.3722425 -14.574588 0.9734566 -1.0639254 -0.9906833 11.762578 -4.256011 -3.644411 -0.831177 -1.6653693 1.1206583 3.0476367 -0.09543559 1.9989156 7.8880944 6.910974 -4.2872705 -4.695748 -6.834808 -1.4666282 9.412974 -3.953453 -5.047178 -6.1663337 9.569339 -7.0527806 -1.3103517 2.603564 10.231626 1.4353485 4.986092 0.7337268 -7.381629 -2.574628 -1.4209096 -6.8273845 -5.164777 1.2371941 -2.5724008 -1.3926878 -2.6769052 7.9904275 3.247609 4.8603735 -4.6040854 -7.978349 0.68469346 4.6993523 -2.8927145 4.3415117 -0.048755407 2.119241 -2.57049 -1.6393464 -2.4927337 13.119282 9.4956455 8.184381 3.663143 -3.371316 1.7731892 0.3034059 -3.818608 -7.9069095 4.5646224 -2.8799567 18.860823 -1.9078345 -1.3140587 -11.461712 -0.11868885 0.23564018 -0.79960567 3.2334146 -3.0520685 -2.564784 -9.485503 3.275198 -1.2450385 -4.30518 -8.767386 -6.4777985 1.688847 8.385375 -0.96588266 -5.3358645 0.6653696 6.4915004 -5.752546 -6.3925366 -5.787889 -1.1383297 9.866428 -7.9631343 2.3613963 2.8078396 1.8955395 8.882922 3.8176851 -1.080302 -9.880219 -0.13179493 11.187672 -13.8166895 9.24588 9.451975 4.785934 2.5630057 10.140554 -0.81273806 -11.78539 2.951442 8.586572 4.93686 -1.982129 -4.595586 0.81323683 2.2865095 -6.225688 5.3425794 4.818487 4.5197244 11.942036 -11.729625 -1.6210929 4.699282 -9.733669 6.4423404 8.662372 -8.485999 -11.557615 1.5821882 -2.8325868 -0.96800435 4.8533397 3.0877085 4.223704 -8.368477 -0.02538123 -1.3525355 -6.910501 -6.3364205 4.2478795 -3.7112198 14.252367 2.9354095 -1.5418098 -0.36036956 -1.5072243 -2.2452338 9.352337 -0.980641 4.3787994 -6.170682 6.6802645 -1.6539838 -13.845052 -2.8502083 11.01631 4.2020307 -7.9358964 -4.810611 10.502468 3.4532518 -9.3074465 3.5174336 -0.7371188 4.1556787 14.248927 1.4378546 -2.4179282 -5.475676 -8.185095 -5.5925817 4.9539995 1.6969923 0.42341667 2.2968614 2.9188676 -11.29456 3.6567912 3.6523297 4.1240788 2.873318 -1.379911 -1.2606813 6.124857 7.541686 -5.069113 7.228456 4.1133475 0.27797937 8.088775 1.182101 -5.829678 0.045140065 -3.0044692 -4.5439105 8.987174 -12.086888 -10.404835 -6.7103844 -13.762415 -0.8840741 6.488995 -2.7990682 2.9096332 -0.49299124 3.3439128 12.465207 5.4444604 -4.271352 0.7338551 2.8075035 -1.8108481 5.703623 -0.52765584 -0.50520474 2.947371 -7.858006 -4.5265884 2.5051303 -3.9762862 -4.837356 6.0017753 2.985428 -11.076927 4.0998807 4.703098 10.689561 10.809603 -2.6358109 -6.5928564 -0.64283335 6.4976854 -10.382292 1.4263314 -10.193871 -4.520353 -0.36770198 -7.478466 2.5445096 -8.299634 -4.4626994 -4.582658 -1.7385228 5.3056383 6.7292347 2.6423442 -4.6224704 -0.057615854 11.120375 20.392794 -7.4370904 0.25652587 4.533039 -3.8257558 -3.1525414 -12.97104 -12.1187935 -11.793044 8.538924 6.5171537 -3.0647008 6.5155835 -4.322084 6.6025987 -0.06041726 4.338223 5.307769 13.763877 -3.8398154 4.8719153 -9.802089 2.2288938 -0.8675223 1.0923729 6.6488357	Vanoxerine(2+) is a organic cation obtained by protonation of the two tertiary amino functions of vanoxerine It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a vanoxerine.
10531760	0.31168166 15.20369 1.2035818 -1.6205668 -1.5045838 -22.47714 -2.8419678 3.821025 8.808936 5.5534167 5.5437474 -10.33901 -7.758935 10.741727 1.8986851 -0.6371076 6.375455 -3.4332225 -26.566818 12.992322 -7.980088 -16.178719 -12.770732 -5.499404 -8.993857 3.7542083 1.0506849 8.877048 -0.2808483 -10.291144 2.312229 -3.4935405 1.930917 10.291697 16.434065 2.7727242 -2.0098922 8.871281 -0.3883165 -2.412925 -10.7398815 7.2318277 1.0849072 -2.307365 -9.02171 0.3192416 1.8269114 5.5517874 -4.566103 13.319213 12.069965 -2.03607 7.1140604 4.524282 10.128334 1.0614611 -1.7095454 5.9213877 -5.5859585 -4.780717 6.501552 -8.515934 5.4019747 11.045375 -8.019946 -1.731223 6.0324535 4.6709123 0.8746637 -4.0556173 2.0288858 5.835647 -12.622238 3.6861405 -0.14597413 -1.2700142 -12.3197565 12.36181 2.541082 5.4169273 -7.2882514 -10.483817 -1.4596553 4.224038 2.8214202 -4.113764 10.562214 5.165288 10.621547 -4.603563 -0.8990415 -5.6828127 1.4779521 3.1543343 -2.8719695 3.0612931 8.721507 -0.26761633 -2.8895874 -3.5605953 7.660475 0.07917623 -14.824222 -3.8676827 7.9391146 -0.06826074 -0.058446646 2.926688 1.4179502 9.556336 -8.338363 -1.582745 -1.3384708 -2.84828 17.435633 -7.059059 -3.7878394 3.3805554 11.948868 8.00159 8.577308 0.7663908 -17.612677 -2.8168852 8.688135 -13.895007 16.7774 13.637981 -8.714794 11.62482 2.1488564 7.2960773 -16.577406 13.318586 25.455252 0.6522398 6.050696 0.09414197 19.12239 12.916254 -2.884151 -2.3968256 3.004272 6.994317 22.242033 -10.113152 -7.546969 18.388966 -11.786199 2.6695158 9.433878 3.4562776 -18.146698 1.8244619 1.0107481 7.375344 19.339073 12.53282 16.288467 -8.745056 -13.002312 -2.9298315 -13.977688 -3.5352132 2.9013581 -6.87051 30.17803 5.8885756 -9.898869 -0.60565674 6.880376 6.572773 11.797957 -5.584915 -1.9671695 0.3783799 18.133642 10.771443 -0.5203067 1.6668379 -6.9596496 -2.0558467 -10.565134 0.9225087 6.915931 -1.268944 1.6596426 -4.9598346 4.8468595 -3.1594229 12.669974 5.262486 4.1651816 0.27799502 -0.79166406 9.34225 5.740206 -0.617826 -0.3813194 -1.0758917 -1.6073862 -2.19907 7.1897774 11.714232 7.9159083 1.3234489 1.778929 -5.2303567 5.9153457 8.115341 6.6369905 1.7096334 -5.0208426 3.387423 -0.9246991 8.401211 -2.5586557 3.3433015 7.357495 -5.2554812 -1.336019 -9.767838 -4.0286684 8.817661 -10.830347 -8.908645 -8.084767 1.9441725 1.6196274 1.1786484 3.5533874 6.5289617 0.7904932 2.308712 -1.8566039 -1.970328 10.847104 1.1247292 -10.317008 -9.415314 0.6924279 -4.7427044 -5.722922 -1.0060872 8.908422 -1.8602599 -0.46768695 -5.4021764 -3.351738 -1.3364766 9.146501 5.846478 -1.5744814 6.0541973 4.4679585 9.1061535 0.9178379 -13.777946 -6.111789 1.4582326 -6.103225 -5.083395 -0.053712357 2.70663 2.1593606 -4.256965 6.8633327 2.2543945 6.676007 -2.6061876 2.1382093 4.8762016 0.18041278 -1.4861168 17.868254 13.470861 0.6457854 -8.955965 1.5456659 4.83178 2.004462 -4.827223 -0.6732777 0.9615898 8.975326 -9.674629 -5.2311826 -4.885051 9.165962 0.36305287 5.499098 -9.960389 20.042282 -6.513863 0.91312563 -16.149532 -4.0225 -2.4860084 6.4128094 7.047605	CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid is a CMP-sugar having 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid as the sugar component. It has a role as a bacterial metabolite. It derives from a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid. It is a conjugate acid of a CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonate(2-).
123607	-2.103949 5.9153237 -4.3895893 -2.174468 0.06798864 -7.2954626 -4.6123285 5.612682 -5.5612717 3.9738483 4.8633413 -8.959702 0.4797654 7.836962 4.034365 -2.26828 5.262023 1.0498145 -12.292267 7.5085015 -8.511693 -4.4955144 -3.972936 -10.361186 -1.8573898 1.1933489 0.9866678 10.046223 -5.38538 -6.8042984 -1.1876131 -1.3458401 0.5127844 8.505565 4.8337235 4.4515586 -0.8189211 8.31859 -1.0816485 2.064057 -4.172773 0.0012914427 4.2742004 -2.4413338 -5.5379367 0.359189 6.571297 -3.7013164 -2.3181548 5.88641 5.5349603 0.97273207 4.624636 4.0562057 -0.60585415 0.6557557 -2.1656644 -1.8863546 -4.1279216 -3.6038327 -1.6247067 -2.3881042 1.2228615 7.102133 -5.6206217 3.924469 -0.63738817 0.032017246 1.2792886 0.60849917 0.53803635 3.261872 -3.4875953 -0.28876498 -2.6076453 -3.1517222 -3.414196 8.13516 8.725448 10.400291 -2.8732078 -4.160237 -0.3022621 5.3883653 2.9406924 -4.246197 1.3153796 1.5437912 10.666088 -3.1720839 -1.2589977 -0.9370499 -3.7686563 2.4497628 -2.1307173 4.618802 -1.22327 -2.4991915 -5.9553146 1.2210164 -1.9039822 -5.080017 -8.220634 -3.196913 2.8036902 1.109147 -1.7793459 -4.6720924 -1.7936263 4.72372 -6.1744685 -3.584174 -5.8350673 -2.8895206 6.8248982 -4.9023166 4.219226 4.821687 1.6509255 11.299985 3.603455 0.8724929 -8.439546 -1.870296 7.458741 -9.829949 10.579083 8.307221 0.81342256 5.665564 11.142465 -0.71783197 -13.080351 7.5543485 10.541928 1.8518964 1.247079 -4.8485203 9.898261 5.987061 -7.2997675 0.5334669 0.84730446 5.8444343 11.541897 -8.079621 -4.368325 6.3206816 -6.7616158 4.530973 5.9026594 -4.109323 -10.887259 0.9309775 -1.969089 -1.1773521 7.790704 1.8730023 7.198638 -6.0924063 -6.056886 1.1773379 -8.652342 -4.6250377 2.03741 -8.294584 12.970261 6.733398 -3.8484766 0.10890077 -1.099205 2.7483318 7.697997 0.08345669 1.6121829 -2.542688 7.281388 6.234653 -9.571878 -4.75963 9.141355 -0.98252356 -8.244135 1.3326291 8.377705 0.011574373 -5.6900096 4.8744774 -0.5655115 3.362413 13.27291 4.5667505 4.0809245 -1.4152832 -3.6097138 -0.08774093 4.5803623 0.90808296 -0.16919962 -0.8105816 0.9905343 -8.580236 4.5238338 2.6926606 0.73254496 2.371382 2.915563 0.36324558 4.3637805 7.883605 -0.17194687 5.684493 3.0442197 -0.7718368 9.90393 0.3617353 -5.001317 -1.4903294 -0.4604199 -1.3959842 0.64907664 -4.379689 -7.264742 -0.4957753 -10.00018 -2.998269 0.31985033 0.44297233 -0.8295339 0.42804518 0.13412245 6.143972 -0.2754346 -1.1757085 0.45124152 2.971768 0.92055035 0.5173695 -1.3934139 -1.2145491 0.5277169 -5.2562046 -4.452061 -0.46510568 -2.448313 -3.285835 4.1687174 1.1852034 -7.2361503 2.038089 8.1862135 4.864825 3.6223986 2.9985116 -7.1388545 -0.16906059 7.0108423 -9.443293 1.3054284 -6.9008765 0.6296 -3.6149395 -4.680775 1.9583641 -6.069215 -0.45897707 2.5729184 -1.2777824 5.7781334 3.9016278 -0.02112171 -0.9021338 0.5526682 11.432576 13.641449 -4.499002 -2.3724208 -0.33715189 -1.8235934 -6.556902 -11.013249 -6.9951744 -5.733317 5.7883186 7.583964 -6.9560266 5.273744 -0.95442015 7.990878 0.71459055 7.442893 -3.212429 10.131783 -4.50435 0.06562343 -8.4353285 1.6526725 0.6640211 5.592025 4.9861636	Almotriptan malate is the malate salt of almotriptan. It has a role as a vasoconstrictor agent, a serotonergic agonist and a non-steroidal anti-inflammatory drug. It contains an almotriptan.
118753621	-15.770708 0.24446791 -19.136675 8.47654 -24.127075 -18.096937 -3.675524 -3.995947 1.8478448 10.652672 2.5874233 -31.503036 -3.7066944 29.403616 -9.114298 -3.4873843 18.251537 4.6640887 -31.230436 8.887555 -20.460342 -9.086411 -11.952243 -15.782923 -15.7851515 -2.5333166 2.832953 36.03071 -16.39484 -17.655684 3.6319432 -17.254568 0.6938309 25.468782 27.237673 8.566974 -1.3529835 -11.210192 -22.260553 5.821694 8.712519 3.2544034 -6.3667393 -11.803094 -23.420994 -14.149188 13.089145 8.171544 16.939798 13.344906 15.397318 -7.657679 12.701609 9.5045395 -6.5782456 1.0254742 0.7614454 -3.681549 -9.410162 -12.762019 1.9985878 -11.680488 2.54739 29.270672 -7.541503 -7.747679 24.129751 23.176228 3.6339245 2.0169132 -6.490182 12.0369 -22.578356 -8.336032 8.67802 -14.06534 -22.043537 29.791508 22.640598 24.232351 1.3507197 -2.971091 0.7239511 31.966198 3.0440738 -6.285739 17.314806 -4.900557 39.465935 -27.389477 -8.588148 -7.490508 9.670943 3.2760177 -17.607563 32.319233 2.085773 16.466507 0.7634598 4.082434 -2.7868857 -12.953027 -21.999252 6.198415 15.988812 2.723016 -0.43037125 -1.3376713 -11.776086 31.738794 -10.718809 -21.19716 -33.917553 -19.30729 20.388689 -3.6020539 3.3630004 11.141274 18.489367 21.136696 -0.33585033 -1.722383 -12.805719 5.0998034 15.599384 -29.864779 42.40978 20.949936 -0.9587407 28.256271 26.90621 -17.622992 -29.757229 15.187093 30.97623 -2.1285305 16.590809 18.52649 20.814264 20.89459 -14.563397 -10.454957 -6.734124 14.683299 31.701439 -13.006464 -13.287426 23.42064 -16.65985 -8.01792 2.8126898 -16.262392 -57.013435 13.833819 -1.1818419 -16.871264 15.631024 14.816256 21.309055 -18.406034 -14.09964 13.2514305 -40.810787 -13.741253 -0.5565592 -11.671524 37.74066 28.088057 -16.386219 -19.939013 -0.78002083 32.568035 19.287622 1.4357221 -8.928322 -21.75894 17.302397 41.146 -19.317978 3.4938562 5.6325674 0.20830163 -11.755846 -14.296456 18.715445 -21.996195 -5.7052164 27.263248 10.920695 10.675559 16.90178 15.144741 10.969138 -8.092074 6.81489 13.598636 5.3456583 0.57637733 3.9246783 14.785561 7.361131 -16.705778 8.404069 13.823378 1.9957496 12.9696865 11.2623205 -24.602926 2.293029 -2.912226 21.287292 -3.430534 6.7797437 8.087343 5.1030283 16.041115 8.288108 0.7498926 -12.111476 -0.9569989 12.274427 -33.642757 -9.0713005 -3.6378279 -37.57144 -11.74102 -4.8043156 -9.454224 -12.780326 1.235361 11.355439 12.62371 5.5834327 -1.5866313 9.725323 -7.236302 12.9078245 -2.7380245 -2.6738157 -11.027665 -7.6528935 -11.649668 -3.3493915 -1.6224921 3.1888385 -2.1712048 2.1398268 -1.1627285 -11.728261 -3.8079083 32.062534 23.502949 -2.9307883 8.362477 -16.035967 6.4091806 11.48063 -12.93416 -2.5935626 0.42550585 -2.1595092 -6.7662454 -31.42408 -6.436015 -14.673172 6.154288 7.1151648 4.896824 16.636408 11.799938 9.676018 -33.41177 -12.236986 19.136383 20.051445 -9.982371 2.7960203 10.694745 -13.151766 -24.50986 -44.996803 5.0140743 -25.492676 18.556913 21.548712 -9.801283 -15.6511545 4.5855694 27.73801 11.237114 6.927537 -8.366333 42.793144 -23.879925 -6.6378765 -29.811901 2.0459104 5.0438323 -4.262871 9.565777	Cyclosporin A metabolite M16 is a cyclosporin A derivative that is cyclosporin A in which residues 6 and 9 (both N-methylleucine) have undergone oxidation so a to introduce a hydroxy group at position 4 (the carbon bearing the two methyl groups) in each case. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M1.
17288	0.9785855 1.4112506 -0.94446623 -0.29053363 -1.7162857 -1.9598786 -0.31647286 -0.52958685 -0.3250684 0.2675383 -0.3170237 -0.61973643 -0.71405876 -0.033138037 -0.8970314 1.1449898 1.722371 0.67119616 -0.83317566 2.4012303 -2.244946 -0.8155085 -0.82346106 -2.2030704 -1.2082343 0.67220515 -0.05163306 1.5323331 -0.96858394 0.57787794 0.048695087 1.1894099 1.5628469 2.2374403 1.7330353 0.5779078 -0.88271415 -0.015145652 0.4432184 1.205206 -1.3337321 1.4609903 0.572897 0.31364435 -0.030886263 -0.1480406 0.09886962 0.03244769 -0.5953562 0.8963035 0.59183776 -0.23537838 0.17629567 0.76798046 0.5834489 1.4131451 0.27971625 1.0016999 -1.2152561 -0.26947358 0.47340757 -0.6320938 0.512243 2.0847337 -1.6142446 0.19134626 0.12320201 1.7066138 0.6973674 -0.676179 -0.060820542 2.79091 -1.8051509 -1.9774818 0.6030407 -2.720666 -1.6050074 1.8604304 1.7323211 1.3897717 -0.9893884 -2.1532283 -0.24366099 2.054193 2.2429886 -1.900555 0.07459839 0.18901756 2.5430183 -1.1627345 0.2630691 -0.34746906 -1.3999126 2.0671859 -1.4117258 1.3245287 -1.0590746 -0.66691995 -0.8704591 -0.6167709 1.2027857 -2.5320103 -2.213042 -0.8504945 2.265889 -0.19500487 -2.1032624 -1.3077683 -1.4708228 2.3461816 -0.6516969 -0.4618428 0.019258915 0.23398015 1.7483267 -2.8019025 0.37028778 1.0310917 1.3421503 1.3708777 -0.12905425 0.224186 -2.297016 -1.6019949 2.4452178 -2.419211 3.9993618 1.573176 -0.80492926 1.7820078 1.237289 0.33076504 -3.3241725 2.2304487 3.7729414 0.5708343 1.7706001 0.66539156 3.076524 1.8370866 -0.9646728 -1.1510124 0.828004 2.5453718 1.676683 -1.6899152 -1.373672 2.782114 -0.9538705 1.0751032 -0.527138 0.42766616 -1.348715 -0.47252926 0.3841958 -0.44413793 3.2366936 0.6040725 2.0036137 -1.7432425 -3.0184636 -0.081323475 -2.6578867 -0.33799812 -1.2012502 -2.2750213 4.164643 1.2342795 -0.9305684 -0.8678554 -0.93201333 0.54963803 1.5823743 -0.35154992 -0.033964872 -0.33054882 0.8411803 2.9744902 -0.81738734 0.69915086 0.34902868 0.16711739 -2.3657308 0.3084821 2.0928295 -0.9523316 0.004786283 -0.44745323 0.71175635 0.38636088 3.313761 1.7078967 2.1570275 -1.259052 -1.4491773 0.72401476 1.7377515 0.10830009 -0.028996002 -0.26969412 0.024766982 -0.39098188 1.47497 2.1961532 6.023422e-05 1.2574719 1.049114 0.7168086 -0.34726423 2.114193 1.0831522 0.3282997 0.21669373 -0.19072834 3.138949 1.093095 -0.6919519 -2.5006304 -0.468267 0.37226412 1.6388519 -0.96417964 -1.4769535 -0.053726185 -1.1201402 -1.9296765 -0.5348322 0.30405658 -1.3159328 0.7124808 -1.0760896 0.17607939 0.15051913 -0.27332777 0.40826315 1.2017037 0.60208523 0.9453722 -0.30775955 -0.5497494 0.1010201 -2.0991797 -1.7440294 0.870026 -1.23675 -1.4014466 0.96609426 1.2037978 -0.93322814 -0.18058862 2.35317 0.72861487 -0.8132038 0.90094745 -0.6467611 1.7652557 2.5339746 -3.115352 0.7267014 -0.36062765 -2.6710088 -0.527061 -1.4654423 0.4608377 -2.724409 -1.1293821 0.5238513 -0.3129353 2.3125324 0.1771029 -0.8307165 0.6924 0.08825609 1.3013197 1.5823249 -0.77339756 -1.1409264 -1.430467 -1.7492288 -0.94700146 -2.4495404 -0.91881984 -0.008443773 -0.2194288 0.2156935 -2.5924172 -1.186388 0.040199943 1.9825985 -0.19977467 1.8583145 -2.742117 2.889945 -0.67282796 -0.7787602 -2.8258061 0.3406147 -1.8044778 1.4943032 1.2372469	Azetidine-2-carboxylic acid is an azetidinecarboxylic acid that is azetidine substituted by a carboxy group at position 2. It is a plant non-protein amino acid. It has a role as a plant metabolite and a teratogenic agent. It is an azetidinecarboxylic acid and an amino acid.
11201846	-4.3984046 2.4028485 -3.4549427 -2.8184729 1.2227343 -4.337019 -5.663991 4.946698 -0.3612561 1.0131315 4.2185044 -9.2095785 1.1276524 14.346496 5.565533 -1.0930816 3.8466458 -0.31591678 -13.536632 4.244257 -7.312691 -2.607128 -1.8774415 -6.8166637 -3.410186 -1.2664022 -2.6745453 8.437465 -1.2046818 -2.7940044 0.93247426 -0.28520945 5.797339 5.5500507 3.5032384 5.0466723 0.53936225 3.1654532 2.5950284 -3.9819968 1.338953 -0.23544349 -4.611405 -6.97792 -0.6737349 -3.7719314 8.40567 -3.4816813 2.7513227 5.631447 5.9248657 -3.3454518 4.766693 8.538315 0.20321587 -1.5721116 -3.0212357 -4.822214 -5.464254 -2.1612797 -3.918381 1.2333566 0.29159018 1.9088209 -1.3355825 -0.21889412 -0.35577247 0.5978526 -1.0331655 5.2328734 1.505923 -0.08944888 -4.6117806 -0.16796832 -3.6382797 -0.46745488 -4.7335153 6.788917 10.682062 6.921814 0.40156984 -4.6923685 1.5759864 1.8398906 -1.3749297 -0.89671975 1.2514356 -1.1114063 8.374069 -4.002967 -3.0326293 -4.486884 1.0870697 -2.0560076 1.3210264 3.4298556 0.026008204 -1.0518594 -1.591024 0.87153137 -0.6067562 -4.797302 -8.221418 -3.9605498 4.309234 1.4313271 3.4753022 -3.340569 0.73438543 4.8181286 -5.3091083 -3.9965715 -7.0341744 -3.4441168 7.764402 -4.087485 4.2246118 0.6288818 6.057117 6.953732 5.632203 -2.5155363 -10.085008 -2.9042346 9.282532 -7.855551 10.845333 3.3098059 -2.1836483 5.992164 5.681384 -2.2737374 -11.885692 4.3404837 11.775693 4.294111 0.16290362 -5.0606465 7.3652678 9.385642 -4.865755 -3.1178048 -1.0791255 6.604857 8.719335 -5.862711 -2.6030033 4.9376044 -10.399527 1.430692 6.783073 -1.864003 -18.36231 0.7447927 -1.8615268 -2.0378735 7.6492214 0.7599022 0.85811394 -6.939614 -0.87144077 -0.097894125 -7.7736373 -3.6843383 6.931434 -6.022619 8.800218 5.293408 -1.036036 -2.8952293 0.03139864 -1.5713366 9.427917 -5.9239655 5.522304 -4.658493 2.9411745 -0.36154133 -2.6592486 2.3946435 5.4125986 -1.5085735 -0.32922506 -3.6807835 8.084761 -4.243305 -6.1324096 4.6412387 -0.33682716 -1.2001994 9.420439 -2.207609 -1.0867882 -1.6806449 -5.567435 -0.5339395 0.11796185 -5.032868 -0.4481902 -2.7267714 2.880589 -8.39158 5.794552 3.4674788 -1.161109 1.6935066 -1.8405195 -2.829759 5.915227 3.4112775 -5.245968 10.286924 3.7470663 5.022643 6.9922338 2.732375 -0.5375427 5.062132 -2.3510795 -0.9948952 3.8885987 -14.792124 -6.3283153 -0.21122617 -8.32053 -1.5589638 9.27599 -8.402299 4.095821 -7.777207 0.4457492 7.1913676 2.1466627 -2.6721165 -0.99691033 0.9682363 0.20960549 -0.05917515 3.8708305 1.7054387 3.885418 -8.946382 -3.0294719 -0.14880048 1.7267106 -1.5319016 5.678722 1.0301096 -2.486339 2.326874 3.1278977 4.791878 8.345377 0.35127226 -5.3615847 0.70286435 3.2645013 -10.491752 2.7550895 -6.2400765 -0.5889423 -2.9567423 -7.1018453 4.263356 -9.564928 1.9815809 -2.7553928 1.9268309 1.9663833 4.5579076 4.307831 -2.9606106 3.0265887 11.201332 13.567961 -6.2558637 6.3306975 5.071718 -0.20495832 -2.3600752 -8.970171 -9.639194 -8.778765 5.022624 6.0728836 -5.797699 3.3410046 -2.209192 4.869327 -3.719643 2.1512249 1.6526276 9.226954 -6.620222 2.5425994 -4.3314633 1.1133177 2.8123598 0.9786204 2.3629825	Ceratamine B is an organic heterobicyclic compound, which is imidazo[4,5-d]azepin-5(6H)-one substituted by a 3,5-dibromo-4-methoxybenzyl group at position 4 and a methylamino group at position 2. It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. It has a role as a metabolite and an antimitotic. It is an organobromine compound, an organic heterobicyclic compound and an alkaloid.
5365770	1.4178889 3.280676 0.32075348 -2.9168582 -0.91577953 -1.9644076 -2.5123065 1.23531 -3.4326394 2.0261347 3.8262787 -3.6791503 1.3897909 1.271292 0.24511386 -1.374365 0.46621 1.6485553 -5.54674 0.6154915 -2.2453148 -1.80481 0.18571924 -4.6541314 -2.383771 2.3193612 0.66858447 5.1453357 -2.3713555 -2.8357947 1.0153197 -2.383079 -1.6168253 3.0859246 5.2405353 3.2923102 -1.1832817 3.6969645 -1.5966092 2.1997292 -0.0077988207 -3.4150212 -0.44210762 -1.2124127 -3.9449303 0.49773163 -0.22642732 0.96949685 -0.023201823 2.5376353 3.3424156 1.6745121 2.5116038 2.341593 0.86182505 -2.4203022 0.80318683 0.061901428 0.3965823 -2.4760168 -0.59197414 -4.9532547 0.6589845 6.0394764 2.0757723 0.22963236 0.91127205 -0.27338937 1.0930822 -2.3949118 0.66068053 0.11088812 -2.8495367 1.0112765 -0.8024392 1.0487764 -1.4183577 3.4674835 1.3611263 1.1214055 -2.2179046 0.5201205 0.99708265 4.1555285 0.6162721 -1.2044985 0.46757644 -0.34439704 5.7307963 -3.227121 0.75109625 1.0763075 2.5137727 -1.1457834 0.20752463 1.183088 -0.10925947 1.0605105 1.303542 2.0845268 2.3135884 0.4913547 -2.0290847 -0.5563049 -2.4574523 2.23636 -0.6940433 1.3072665 0.9644445 3.1126714 -2.644703 0.06945044 -4.7467275 -1.9166698 -0.115039065 0.028756272 -2.4843037 2.7991772 2.7138448 4.1882296 4.9237843 1.3681263 -0.4656338 0.8966754 2.4123378 -6.850678 3.6886168 5.2696657 -1.2176179 2.7489653 4.9180255 -2.72107 -2.448061 0.85887796 2.7944045 -1.9905958 1.0910928 1.0488971 5.478905 0.5628644 -2.1185791 0.5579367 -0.020030439 1.9918162 3.617083 -6.8021955 -2.0606496 3.4930036 -3.335924 -0.042936575 -0.62191516 -1.0884688 -4.7544546 2.3309648 -1.0800793 -0.04303652 0.47586867 4.1852436 5.5296016 -1.4002452 -3.6064103 2.195515 -0.95139897 -3.2339973 3.0068152 1.0291828 2.0244708 3.5258155 -1.4740865 2.3671687 0.53152204 5.3230596 -0.91140425 0.8453403 -1.8174503 0.21674639 5.2643437 2.4715123 -4.0931063 -4.713693 -0.059936382 1.010382 -2.782904 0.64750624 3.160172 1.6096562 -1.448741 -0.1543522 2.1116157 3.6308868 0.6711863 5.4331646 -0.5054972 -1.4232018 1.6558359 1.1805062 1.8792515 1.9055778 2.3517618 0.9998487 -0.14446418 0.9322395 1.1017228 0.6374819 1.0345975 -1.9003295 0.21005666 -1.4722689 1.2638675 -0.6705488 -0.8305001 -0.23696873 2.2390594 -3.4964979 0.31252643 -0.26788017 -0.90729594 -1.427996 2.6738548 -1.6591043 -1.4443125 2.3538396 -1.5008969 1.9426719 -7.101534 1.4612453 -2.940901 0.098367274 -2.4767601 2.9993417 1.3281447 1.1054194 -0.64800376 -2.1080253 1.9801084 -1.1360933 3.5693538 -1.0111839 -2.7153115 -2.0541255 -1.8342206 -0.47770903 2.0855422 -1.0877428 1.5817329 2.3221087 -0.68136215 -0.8476736 -2.3358696 3.4234912 3.0850382 0.18041164 -0.25776017 1.7162046 1.4808323 -2.2409844 3.4080338 -1.0912563 -3.092827 -1.2963213 1.605365 -1.4130203 -2.1747587 -1.6683764 1.7899202 1.5676425 2.4048176 -1.9704013 3.4718516 -1.0576732 -0.9558307 -2.5173168 -0.88638884 0.64574873 0.48464507 4.490624 -0.16221052 0.42270976 3.3560212 -2.031473 -3.0465407 1.5714555 -1.2805693 1.3177465 4.1699677 2.590164 -0.5025193 -0.91476697 3.1524186 3.1619887 2.7804255 1.3864044 3.0984633 -2.07418 0.6028863 -2.9095032 0.74124604 0.47955012 0.32217422 1.1885285	(E)-dec-3-en-2-ol is a fatty alcohol that is (3E)-dec-3-ene substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a secondary allylic alcohol, an alkenyl alcohol, a volatile organic compound and a fatty alcohol.
4096	-0.420787 1.5745283 -0.59769297 0.7111365 -0.19624592 -0.7478686 -0.0054846704 -0.76176304 -0.5115791 0.989229 2.4356349 -1.9367006 1.0249887 2.3269138 0.8948123 -0.7638365 0.9258388 -1.4998578 -4.1559405 3.2309663 -1.680816 -1.2520556 -1.6333388 -1.1902963 -2.392326 0.83085865 -1.4560705 2.563274 -0.51843494 -2.6379025 -0.90924704 0.058123134 0.22776505 3.5570154 2.8493614 0.093710884 -1.6222285 1.0618302 1.6403344 -0.6336805 -0.42422196 1.3816582 -0.5678243 -0.22567004 -1.7105478 -0.7745626 2.0183365 -1.540948 -0.23729561 -0.076248586 2.4114392 -1.5686128 0.58608043 1.1020412 1.8715432 0.1370858 0.2285861 -0.992206 -2.0289142 -1.6281885 -0.8972522 -1.2559059 1.0869459 3.7920609 -1.5823696 0.2978185 -0.08491475 0.62657005 -0.29177874 0.38296926 -0.21717355 1.3899182 -2.9351752 0.31830138 -0.27361387 0.3837892 -2.6095946 0.73145676 0.11906926 1.5843977 -1.1867967 -0.01999399 -0.62352926 1.3558292 -0.13790773 -0.65542483 -0.21565741 -0.3358727 2.1128006 -0.5086043 -1.8025298 0.1547636 0.9478224 0.9272124 -0.9365694 0.35343254 1.8969804 -1.2234696 1.7058111 -0.11675398 1.4447576 0.82390714 -0.27948114 0.5047549 -0.49622595 -0.35653654 1.4131992 -1.2623765 -0.2637813 3.109774 -1.4738121 -0.82910025 -2.1828227 0.13938625 0.1546477 0.4245978 0.18701206 -0.23311463 1.5018846 0.02588433 0.17706004 0.5166183 -1.7576151 0.013790565 0.49827096 -2.3588114 3.1683962 0.8579705 -0.5267382 1.7787212 1.9182876 -0.44590384 -1.9890981 2.5894718 1.0068958 0.09882179 0.78658694 0.5598121 2.016061 1.6259141 0.2796528 0.40151992 -1.0835527 0.64020723 2.8722134 -1.2985146 -1.2131299 2.9006388 -1.5011299 0.6415789 0.9365871 0.3535821 -2.3745377 0.4453048 -0.66852003 1.1172549 0.17823733 1.792052 1.4095755 -2.0315223 -2.21481 -0.08271969 -1.9735311 0.0042547435 1.0304182 -2.1640558 3.5061536 2.943707 -2.4834638 0.29169923 0.7623547 1.4990014 0.84061396 0.8011723 0.5613278 -0.83323014 2.917916 1.0732528 0.43315262 -0.9117966 0.103905834 0.092908405 -0.34413213 -0.7130737 1.0326091 0.7794701 -1.6344777 -0.13485214 0.7982218 0.17910847 1.3465906 1.287405 1.3581052 -1.7292652 0.21195155 0.797574 0.4954204 -0.85594755 0.9460842 -0.5079489 -1.0563585 -1.0804492 1.6304123 1.807232 0.43540892 0.44876114 -0.31214365 0.13748144 1.1696055 1.4793918 -0.7111151 0.6236119 -0.022720277 0.39240438 0.8136011 1.5503858 -1.1946558 2.7878768 1.6672227 1.0964364 -0.04197803 -1.6678237 -0.10873787 1.0025855 -2.525698 -0.40217978 0.06926539 -1.3393116 -0.24914533 -0.155685 1.5249677 3.010341 -0.9005066 -0.6243866 -0.007275641 0.94380987 0.50444716 -0.3047524 0.00581176 0.050080936 0.8598367 0.023533016 0.60605216 -0.6663673 -0.7235062 -1.1800765 1.5115883 -1.0301538 -0.55722195 -0.7322105 -0.22238252 -0.62726897 1.9869845 0.19386959 0.496079 1.5756063 -0.053436518 -1.9124432 -0.33296424 -0.27319497 -0.0837224 0.0053652227 -2.4904428 -0.5981297 1.5964094 -0.40798616 1.5162137 0.30186042 1.7196808 0.2928504 -0.40693885 -0.33494088 2.381133 0.15843628 2.0537555 -1.7008219 0.8902612 -0.8119903 0.59991515 -1.188783 -0.29974946 -2.2427938 -2.927356 1.3156381 1.7279475 -0.734852 1.1600384 0.24818935 -0.10298854 -0.44132572 2.1322272 -0.6027741 0.7662109 -1.7502158 1.079038 -0.6310892 -1.0333219 1.7681868 0.17675419 0.492421	Methamidophos is an organic thiophosphate resulting from the N-deacylation of the proinsecticide acephate. It has a role as an acaricide, an agrochemical and an avicide. It is an organic thiophosphate, a phosphoramide and an organothiophosphate insecticide.
8655	-2.8406115 1.7013133 -0.51123023 -0.31878743 -0.7821552 -4.0366 -3.554469 -0.9800659 -1.1281714 1.3249681 7.0037737 -5.5056148 1.5176747 8.460305 4.428442 -0.1338702 3.6997347 0.38389933 -7.6121874 4.4461584 -0.8085743 -2.1082475 1.8031399 -3.0396965 -1.7018892 -0.74747914 -0.3711659 6.930538 -1.1386914 -1.0460998 1.745542 -1.3957292 2.4930658 3.0996566 1.788463 3.6173348 0.7143392 1.3916974 0.8704581 -0.9118706 -0.048013687 1.1966871 -1.6774404 -4.5703764 2.6446328 -3.1100361 4.645955 -4.27462 2.0287795 2.5159435 3.7942262 -1.7910129 2.1595523 1.9896673 -0.07157229 1.6927009 -3.5400221 -1.5684941 -2.138392 -1.3529588 -2.6806593 -1.0975969 -2.1811285 3.2445354 0.09386864 -2.0242636 1.161246 0.65063 1.0535307 0.5951236 1.9422234 -0.5294733 -0.5242033 1.2952912 -1.715465 -1.4162728 -5.2881107 6.5285835 4.77499 5.385448 -0.5414005 -3.2854981 -0.65700346 -0.031997927 0.89148647 -1.2215044 -3.0997155 -3.2314293 6.2213383 -1.8147053 -2.270714 -2.108773 1.4743874 0.0069443285 1.9210774 1.1285586 1.9998729 0.13597505 -1.1169324 -0.6534339 0.8230754 -4.8327136 -3.8615983 -2.0355182 0.58440053 1.8733199 -0.0070531406 -4.9866724 2.3287966 0.06504796 -2.674601 -1.292416 -3.3393154 -0.9307883 3.3170075 -0.9867563 0.6507728 0.5324544 0.6585922 2.4328728 3.403029 0.1332977 -1.1729932 -0.7044598 4.4135356 -5.8518972 4.3120446 2.1897988 -3.6146247 0.766499 1.0264838 0.42286655 -5.257975 0.27337748 4.43046 3.0154862 -0.2931717 -1.9640584 2.6340766 4.7087293 -2.4846706 -0.62584364 -2.2416072 1.4759412 4.62959 -4.891294 -1.4534209 0.35332936 -2.5750303 1.0944877 4.057093 -1.1135054 -8.428363 1.7359259 -0.776283 3.1864846 3.2089794 -0.38832897 1.8966779 -4.0353737 -3.9486449 1.2591019 -0.60784185 -1.0246255 6.1828084 -1.9831244 4.417778 4.1944313 -1.7551557 -2.3354008 1.0751046 2.0479624 2.7983027 -1.3164934 1.5286745 -0.83043396 2.2872427 1.7597593 -2.6476088 0.21168573 2.073174 -0.80518246 -3.91162 -2.5391004 2.585522 -2.6723256 -3.8502834 1.3736922 0.38949504 0.9503225 1.0883466 -0.9489182 2.1011233 -0.075246304 -1.9869211 0.7843682 1.9976854 -2.9374552 0.7868239 -0.18575242 1.7558137 -1.9837252 2.335508 1.8891517 0.4694548 0.25776252 -1.2051208 -0.025013566 3.0073311 1.9759544 -1.613622 2.805038 0.63175803 -1.9321084 2.0272393 -0.95617735 0.38504833 2.5692914 0.59820664 -1.3990574 2.423087 -2.8800273 -3.5507324 0.7377814 -2.6682265 -0.8438689 3.5058827 -1.2232153 -0.3732038 -2.379624 1.8320577 5.392465 0.032255173 -1.7747881 -0.83771 0.48098856 -2.0399637 -0.49526706 -0.75678647 -1.1497775 -0.3847102 -2.0074456 -0.5428071 -0.87816143 1.1339543 0.20825005 0.58569723 0.21379372 -1.2534927 1.4758328 -0.7462271 2.6586967 3.8007414 0.23191184 -1.7976756 -1.5306673 0.53324986 -3.1467755 0.98497236 -1.9224207 -1.0439539 -4.106184 -2.9191275 1.1412585 -3.5133796 0.7326176 -0.42192942 1.1445982 0.2523948 2.598426 1.1709378 -2.9510245 0.90494096 4.4531612 4.286339 -1.6788809 3.2670944 3.7873805 2.6328347 -0.564254 -6.7095256 -2.613767 -5.4547033 4.042242 4.573846 -2.688403 3.249613 -0.31136164 3.0923312 0.20420802 0.13837668 0.9790652 4.41056 -1.4659096 1.4184746 -1.649125 -0.82407236 -1.0387967 1.5157464 3.1700137	Syringaldehyde is a hydroxybenzaldehyde that is 4-hydroxybenzaldehyde substituted by methoxy groups at positions 3 and 5. Isolated from Pisonia aculeata and Panax japonicus var. major, it exhibits hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a hydroxybenzaldehyde and a dimethoxybenzene.
4269236	-0.52397734 3.650924 -3.426746 -2.1813846 0.5877208 -2.3653052 -6.90309 -1.643578 1.5711812 -5.829671 5.6703253 -2.9033782 -2.5976548 3.630117 0.13183683 2.5986655 4.4565644 0.23761812 -10.149855 3.0321517 -4.6303062 -4.365698 2.711247 -2.3947914 0.025503248 -0.17717202 -2.357987 5.5787897 2.6981773 -0.93680364 -2.0671787 -3.5595078 8.677228 5.9669795 1.2850683 6.198327 1.2324581 -0.5662629 2.1077397 -1.4237788 -3.5086052 -5.821721 -0.23481004 -7.7537565 0.058028683 -0.49913487 4.400215 -7.104965 0.31504428 0.8461746 2.1708329 0.94245756 6.442933 4.8401785 2.5831115 5.6769514 -6.1470895 -2.0154176 -5.8078895 -1.1629704 0.77703804 2.0280516 0.30132955 2.7709763 -0.5458879 1.257377 3.0728211 5.8518796 -2.9614582 4.5122304 3.024523 3.9376159 -0.26938885 -3.8530557 -1.4564556 -1.2412297 2.5235395 3.6060631 9.896904 6.6162186 1.0492889 -3.8492908 -1.2884526 -0.89322126 -0.71465397 -1.908964 -2.0092292 2.4320629 6.7061186 -0.68582016 0.7756236 -2.1130676 0.6723906 1.4774667 -2.3193338 4.7412415 -3.076294 3.7934139 -4.257199 1.7641766 6.189758 -2.6887822 -6.6921725 -1.8308142 0.94731414 0.16239157 0.10860911 1.5721644 0.58785874 0.6118291 -1.2247663 -3.380167 -0.59622985 -3.2744873 1.642163 -2.1539109 0.8263844 1.6996615 0.069019645 1.8623786 2.8251452 -6.6675224 -4.028701 -1.8421307 2.7099457 -0.82171595 3.206462 -0.7008865 -1.4433537 -0.30630645 1.6892666 -2.9806335 -7.829734 5.7753334 7.4956374 3.7379012 1.2910143 -2.2598653 3.5670698 3.128041 1.8285925 -2.4981484 -1.5115392 -0.21469364 2.8562486 -7.2168636 -3.9459941 4.888612 -3.9216678 -4.106511 3.0992002 -0.8115599 -6.462709 -0.26351368 1.5244433 -0.2416701 7.300006 -2.0619113 -6.067896 -1.7764661 0.2570432 -0.10488954 -4.5150604 -1.5652987 2.3490243 -5.5731616 9.752699 3.4353538 -3.5908842 -1.1513785 -3.2002094 0.938154 6.2820086 -5.6191316 2.4277012 -3.9003503 1.6221358 -5.533802 -1.3423468 0.43785322 1.8529917 1.692863 -3.106268 -4.031469 2.556631 0.374954 -6.5973434 4.1714373 0.14681304 -1.1097438 5.3671174 2.6182473 -0.13400409 0.06649883 -5.415012 -1.9013907 1.6627579 -7.4100046 -1.9256157 -2.1333635 3.4069602 -7.34287 3.3885279 0.37657303 0.83713007 0.49643117 -1.7769781 -1.4912087 2.9016676 -1.8172976 -6.977456 6.9984536 3.727933 0.8676283 3.9261408 -1.9124925 -1.355653 -1.3714912 -2.2053077 1.7651638 4.0867457 -6.0956516 -2.4044 0.89117664 0.15328014 -1.4593122 3.9936972 -12.468742 4.4590387 -4.098573 4.7921963 3.465157 3.6762028 1.4824789 -0.2877608 0.17075473 1.8895682 -0.39368823 -1.7800162 6.299628 -0.9294361 -7.7187824 -1.2289226 4.1407433 -2.0219917 -0.8461147 5.7527537 2.7206159 -3.8996592 -1.3899492 -0.814033 1.9327474 2.8213742 -3.4206147 -3.7032123 -3.8998156 4.812665 -0.13550593 4.68321 -3.9422674 0.4815587 -0.26712757 0.21282652 3.2630482 -4.209407 -1.8100158 -0.8437452 1.6035619 1.1701577 1.2531848 4.9310985 -4.3868146 2.7389538 8.121127 6.2872987 -4.243403 2.2678192 5.775564 -3.6468632 -0.72495043 -8.0517435 -4.272405 -3.6191707 2.9143867 -0.6176574 1.9272203 2.0889435 -1.1879324 -0.28959048 -3.6683087 0.7710138 4.974954 -0.14425348 -5.204919 5.8749037 1.37797 3.0593543 6.4353356 -1.1072772 0.060362674	Pentachlorophenolate is a phenolate anion that is the conjugate base of pentachlorophenol; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a pentachlorophenol.
70133	-0.17551145 1.7988193 -1.7339185 -2.773002 -0.49326313 -3.345786 -2.4956326 2.0451932 -0.4777369 1.0672736 3.4433374 -4.119333 1.0014799 4.482223 2.2989452 -1.2385224 2.270527 -0.71553695 -5.4424577 1.6175405 -0.92555964 -3.044054 0.003730774 -3.2645564 1.1279268 -0.7956295 0.48098832 3.9000862 -1.2982827 -2.7189445 -0.21780439 -0.9884325 1.5173059 2.3743906 -0.0095310025 2.9986866 0.8630509 1.7305188 0.18764056 0.22623432 -0.46259665 2.2568607 1.2807932 -3.8308985 -0.72022736 -0.4307157 3.1296644 -1.0706402 0.29218137 3.3333855 3.3135026 -0.85061586 0.77901703 2.5660477 -0.32424828 -0.086564794 -2.0466275 -2.9929078 -1.3871126 -0.12310225 -0.88014615 -0.14209254 -0.2813507 0.36067036 -2.2536864 0.75315166 0.4948466 1.306904 -0.6612904 1.7760158 1.5672249 1.3379488 -1.7033486 -0.25053233 -1.0832462 -1.4689577 -3.588361 2.3486936 4.417299 3.2833712 0.37707523 -1.9212797 0.23242266 0.7467935 0.058761 -1.0108523 0.059629053 -1.2136782 3.2531998 -1.631952 -1.2007177 -1.8465581 -0.103003845 1.2090025 0.15171818 0.9564182 1.7055241 0.6878617 -3.2237236 -0.47295293 -0.7973089 -3.637675 -3.4093301 -1.0641589 2.2102268 0.42722678 -0.85081255 -3.2339141 1.2465663 0.20740643 -1.5574379 -1.1969558 -2.0378907 -1.1569502 3.1663034 -1.8693749 2.43169 0.74904126 0.43156868 3.3007202 0.7826393 -0.028331488 -1.4918528 -1.5377276 2.9975054 -3.5397284 2.8558128 2.5663915 -0.1848405 1.2858852 2.4607685 1.0311369 -4.7943673 0.6783258 3.6348925 1.8416444 -0.3938023 -0.7300515 3.4092188 4.361383 -1.2914181 -1.3097029 -2.4288902 1.8198998 4.942782 -5.1043615 -0.8368331 0.8993605 -2.941415 0.6657717 2.5835042 -1.5908176 -6.9793773 1.221482 -0.24861959 -0.16276436 2.301254 0.6011004 0.31490642 -4.048867 -1.7075896 -0.45864692 -1.6003679 -1.6284093 2.763704 -1.7767563 4.2070723 2.9939065 -2.621788 -1.5022429 0.018021032 0.9492191 3.3995805 0.042505875 0.6994561 -1.641401 3.1470058 2.4604244 -1.8069422 0.2826745 3.2658317 -0.26011917 -3.8413203 -0.5937485 1.4550929 -0.22840449 -4.1509395 1.6157904 -1.0868831 0.95732605 2.9101596 -0.077296644 0.19506885 -0.88548887 -2.7248113 -1.2234778 1.4106255 -0.951019 -0.5112473 -0.5671662 -0.3219051 -3.6058195 0.23406322 1.8286481 -0.72708356 -0.107418396 0.43116558 -1.3248951 3.3248925 1.944836 -0.8700573 3.1154866 0.5799889 0.43584794 2.3456078 0.5161632 -1.1629522 1.5761684 0.123565815 -1.6445125 0.5640204 -2.0463438 -4.1827054 -0.6322217 -3.575419 0.45901105 3.0902505 -0.41305083 -0.23720603 -1.9432328 2.0214639 5.1730165 -0.34632218 -2.0150387 -1.1979307 0.6320342 -1.6107788 0.14512412 0.25969055 -1.0555923 0.5763261 -1.0798308 -1.1727531 0.42471358 -0.827958 -2.2187457 1.6511799 0.8410058 -2.0616071 1.1579067 0.67265916 2.8629975 1.0726922 -0.25836384 -2.010089 -0.34986073 0.9837523 -1.1706655 0.776 -3.1706512 -0.16054827 -1.9904649 -2.7892876 1.7494822 -4.0988855 0.4160915 -0.34389627 0.5768186 -0.15769587 1.4925182 1.2189403 -1.0886958 0.5888146 4.6086655 3.2133484 -2.9837482 1.4179775 2.8706963 0.4353913 -0.117606066 -4.162481 -2.2972565 -1.7517986 2.6366372 1.628412 -2.218683 1.8201154 0.46198943 2.9078007 0.32509077 1.5415198 0.4259863 2.9977155 -1.9598608 -0.15044741 -3.5915456 1.1728776 -0.27049655 0.19863436 2.1142423	4-hydroxy-2-methylacetophenone is a member of the class of acetophenones that is acetophenone substituted by a hydroxy group at position 4 and a methyl group at position 2 respectively. It has a role as a metabolite. It is a member of acetophenones and a member of phenols.
16219824	8.068155 14.129793 5.094434 -13.017774 4.970201 -12.128231 -8.661875 8.865771 -13.669456 10.925122 21.531967 -15.088887 6.6865873 0.9680965 0.08653207 -9.719238 1.8510777 12.991023 -25.325773 2.0240028 -7.4954405 -7.6102414 0.38005987 -21.778107 -11.133459 14.170277 0.250201 23.08249 -12.664204 -14.815601 0.469497 -12.2081585 -6.4531484 10.317257 22.064419 14.644244 -5.9900827 29.125587 -2.1365857 13.02664 -3.161173 -18.132689 -5.263387 -7.594294 -22.501873 3.6311536 0.34375995 4.120304 -3.2028506 8.670291 19.74985 7.3831697 15.895306 9.701015 12.011955 -16.207178 0.5832093 -1.9737726 -2.3399909 -9.702582 -1.1654499 -22.651001 2.487973 26.72444 9.360717 3.8788426 2.3158214 -3.993172 12.152651 -12.033606 2.4406497 -1.8334541 -11.959496 10.860773 -2.7324095 5.8914604 -9.5278425 15.4562845 6.3067946 7.280541 -11.623952 -1.1254333 1.7362032 16.990734 3.4920592 -0.8319165 6.8207226 6.421732 26.621868 -14.721614 2.7467952 10.402918 16.5364 -5.1857886 -4.524689 -0.5337886 7.0437355 -0.4737851 11.528101 13.3745575 12.076837 8.189915 -9.688023 -1.6928852 -22.621674 9.9315815 2.7784884 -2.9798238 10.3566265 22.071533 -12.584564 5.818574 -22.95676 -5.898114 4.6215963 7.677136 -9.951567 10.627953 13.888145 18.126 29.522253 3.2092426 -8.11704 0.48040932 13.885178 -42.524124 22.2808 29.537891 -1.1832899 21.647993 23.554691 -16.504068 -10.786155 9.399538 17.82316 -3.9152203 10.414989 4.4121027 29.15745 5.6252513 -11.816194 2.2097874 2.1285262 9.26602 25.316404 -33.3686 -6.6913013 26.121923 -19.318174 1.0227127 5.777461 -0.37365377 -21.703463 4.292068 -9.913804 8.951079 7.5336905 23.696884 34.548607 -5.020624 -22.628736 10.706146 -11.577847 -14.949789 20.403254 0.093051136 10.380569 23.101492 -11.25478 16.199368 11.219905 21.350595 -1.5578499 5.7246227 -3.4575412 0.3395695 33.28347 9.121163 -20.349669 -21.722933 2.2322733 5.6645117 -11.066017 -3.0065603 16.076159 8.005138 -8.073502 1.655453 9.315095 16.269098 7.5495763 29.692879 -1.6170018 -3.5723674 1.5461344 4.617444 7.02042 13.303576 9.592174 5.302384 -12.324548 -0.9723292 6.8812895 4.7122154 8.816343 -10.700842 1.8795063 -3.9238267 4.345368 2.0766103 -11.151264 -0.42813292 11.072026 -19.31464 0.19691975 -2.22776 -6.3350916 -5.143301 21.206545 -7.370137 -8.487879 16.685154 -13.566903 8.272518 -37.497437 4.3568883 -14.835806 -1.7425345 -10.000172 12.564134 8.649162 7.486299 -8.398764 -13.8966255 6.1381555 1.8828768 26.376299 -3.5410547 -14.905091 -4.5082803 -2.7202413 -2.9140408 7.29334 -7.706393 5.75104 7.616741 0.82410514 -1.4602529 -6.543461 20.466305 13.192267 2.9377208 -0.38804817 1.9394909 5.976209 -7.0048304 15.255951 -13.4983 -15.824567 -11.2560425 8.922047 -11.77721 -3.4471776 -11.886517 15.313916 0.81918883 5.857821 -12.05724 17.136545 -7.308305 -12.012722 -4.9931874 5.6657643 4.4208546 3.513397 27.726109 -5.7602425 -8.120563 16.467758 -9.607484 -9.216731 1.4266541 -10.500514 -0.6739434 17.845932 12.038542 6.5356727 -8.955618 12.728436 11.349284 17.251696 6.717758 13.496207 -3.943211 12.6991625 -11.887853 4.319349 4.421132 6.5668 10.141168	1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:4 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 38:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.
256418	-0.84928507 4.3783245 -1.7190528 -4.6628304 -2.019394 -7.0071216 -5.8454227 2.6118555 -1.6946312 1.7555861 7.7367506 -7.9304857 1.762035 9.55457 4.8143306 -4.351888 4.027224 -0.3309773 -11.378438 2.7324655 -2.3017938 -7.4596796 -1.3148583 -6.189185 -0.9616904 -1.9917712 -1.2096967 11.070901 -3.269769 -6.8721347 0.24512665 -1.498917 1.207959 4.4509077 1.6587039 5.5365243 0.17766073 4.505338 1.2599545 -1.8247966 -1.3801637 5.962119 2.9759767 -9.932033 -0.50531447 -4.0782957 6.7098494 -3.4883537 2.8182306 5.1569414 8.648639 -1.775364 4.6118975 5.486893 0.015153095 1.1637611 -4.1242733 -5.2420754 -4.1466503 -0.94700915 -0.622488 -1.8304005 -3.5028534 5.0255604 -1.9969802 2.166504 3.0394166 -0.6688639 -0.99140346 3.8782926 1.2666268 0.9343344 -5.200062 1.4113528 -1.9093993 -2.547395 -8.162373 9.090245 7.900297 7.572318 0.6366513 -3.4958558 0.3963628 2.2856128 0.8917413 -2.3967433 1.6777716 -3.685864 10.832294 -3.8606036 -2.47704 -5.6362514 -0.41150555 0.23475182 1.6540602 2.2238317 4.63755 1.55946 -3.6759257 -1.1571584 -0.5230837 -8.717995 -7.029515 -2.1201692 1.8057348 4.4988956 -1.4252944 -8.701783 1.310266 5.0611563 -4.567519 -3.144642 -6.5298038 -3.537453 7.0780544 -3.0647137 3.5842183 1.6409177 2.6994774 8.242785 2.4256868 -0.21724367 -1.7864428 -1.1042719 8.863447 -11.444203 8.276621 6.913422 -0.7982368 4.900144 6.3423924 -0.086063 -10.4118805 2.9337862 9.746753 6.7804484 -2.4328043 -1.2458756 6.7868304 8.908157 -5.0114713 -0.98453194 -4.3949723 3.616128 10.289524 -12.520753 -2.8236794 0.81005853 -6.730405 0.6686324 5.8123956 -4.6377945 -15.239162 2.4222236 0.03680469 -0.82741034 3.9480903 2.0666416 4.141902 -8.962168 -4.285073 2.1706238 -2.5465522 -6.39222 4.92605 -1.5561872 10.946339 8.099841 -7.7712183 -2.5356414 2.7915883 6.245945 4.922914 1.8844936 -0.26667428 -4.537262 5.541072 4.31779 -5.771479 -0.29474154 4.9002857 0.7598773 -9.807002 -2.4875088 2.0710585 -0.12929899 -11.726044 6.6402273 -1.3982724 1.5401345 6.8455734 0.8302897 1.0442824 -1.3304745 -1.4098186 -5.0915136 6.7856803 0.28833684 -0.5937672 0.563895 0.009627245 -8.536902 1.1915007 5.0894656 -0.65131104 1.5673354 1.068506 -0.65373355 6.6953263 3.2999399 -3.272634 6.463974 2.0279145 -2.4490852 6.0659695 3.0452762 -2.6824691 3.1277964 0.6780821 -0.26423538 2.5533495 -7.360536 -9.263892 -1.9478985 -7.401406 0.19797902 8.123851 -1.4598324 2.8576667 -1.5326172 4.4835463 10.893414 2.567853 -7.418348 -1.0994177 1.5502335 -0.060881898 -1.1657131 -2.071978 -3.7064054 0.13956283 -1.5525041 -3.8428617 0.6298847 -2.177412 -4.8637547 5.5909333 1.7361236 -5.419353 -0.008361474 1.1257008 5.831253 2.976623 -1.6804676 -4.2973976 0.22859564 4.314026 -2.7559266 1.1157652 -7.4185743 -0.40072274 -4.51577 -6.515109 2.7297091 -7.7841454 1.6020346 -2.50235 1.2768865 2.1033604 1.9927118 2.8713572 -4.9031067 1.5354174 12.8009615 10.137983 -5.264817 2.4002366 5.864119 1.6870468 -1.79341 -12.424351 -7.293923 -5.207834 7.679212 4.0205708 -2.9975476 3.6388104 -1.1399438 9.009897 1.7185531 5.130618 3.5138648 10.273092 -2.740079 1.4527264 -9.058014 1.9779085 0.3055539 1.6554482 7.0777392	2,2-dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-(acetyloxy)phenyl group at position 3 respectively. It is a member of chromenes, an acetate ester and a diester.
86289198	11.037271 21.382027 6.856279 -14.335639 3.5224698 -15.909721 -7.53696 14.8299 -7.554128 10.909408 19.072174 -14.503809 3.553809 -4.6342645 -1.5633715 -9.718535 0.8078414 13.375719 -26.114035 2.7216747 -14.4991455 -10.428344 -2.5798063 -25.775496 -13.102415 13.453668 1.5227143 21.71593 -15.129127 -15.842727 0.7718976 -11.360834 -7.317846 14.444391 21.588121 14.323194 -6.2557774 30.02206 -6.310638 11.334117 -6.5621266 -14.191437 -4.9398594 -11.147168 -22.51895 3.2464767 -1.265796 7.384737 -3.577375 11.340248 21.939812 8.913067 15.704039 12.307378 14.408196 -16.947573 2.6894271 -1.3709327 -4.511315 -11.008389 -0.45737183 -25.483671 5.9078474 29.278757 11.1645775 1.037385 5.2820606 -7.1205544 14.045726 -3.9683514 1.7628958 1.0095497 -15.157855 12.667183 -6.1342993 4.7009397 -10.159414 15.982705 6.8431835 7.6178007 -14.295719 -4.298327 2.1316118 13.53654 2.8017902 -2.492268 12.4832535 12.56407 30.788986 -14.901094 3.2513156 10.636801 14.197882 -4.642065 -3.5681589 1.0513511 9.492144 -2.9106112 14.566926 13.81602 15.578337 10.951277 -13.438463 -4.4533052 -20.08406 6.291355 2.0928037 -0.23811957 8.109 21.519114 -11.72102 4.0275936 -22.563213 -3.3847613 6.624646 3.4932706 -10.961263 7.0653706 15.786345 17.841629 29.039139 6.139991 -17.31013 -1.081537 13.325803 -37.21747 21.759869 29.729856 -0.12113676 20.847317 25.132532 -12.786475 -12.680934 12.195606 21.74894 -6.2590995 9.423387 6.620376 32.869656 4.1036997 -13.066726 -1.3706902 -2.2939131 11.879738 29.456148 -37.285774 -5.8181114 29.243006 -21.99397 3.1668034 8.509678 2.2137198 -21.907696 4.2425623 -8.680164 9.780757 15.166435 29.303541 36.099716 -5.375623 -26.496113 6.746904 -15.20519 -16.288544 20.198097 -1.5142685 18.432196 18.99849 -17.274668 16.749723 12.83266 22.91701 -0.005950786 -0.72138035 -7.4946365 -2.3311417 35.2981 13.27593 -18.396196 -25.962105 0.77687275 4.834395 -13.27515 2.0434678 15.471334 9.879129 -1.9962094 2.0990474 12.129051 16.981907 4.2685266 32.42504 -3.6090875 -2.1605954 -0.6640407 3.7683415 7.2935843 12.693283 5.37346 3.6116219 -17.698183 -2.7036989 9.690335 11.264247 7.979768 -11.474506 0.63013107 -1.0937406 3.8738654 5.916542 -7.9251122 -2.7740204 9.010381 -18.443447 -3.250619 -1.4752653 -10.683302 -3.562591 27.201637 -7.940692 -8.989983 13.737592 -11.397347 12.546035 -41.849243 1.5730188 -13.298045 2.5379348 -12.319168 14.035896 4.234311 9.644563 -9.397737 -13.877926 5.3454056 -1.2775147 29.419584 -3.309903 -13.564485 -4.833587 0.49854273 -3.7555547 8.558058 -11.136473 14.104151 7.594752 0.588386 -3.8579273 -5.074258 19.917467 14.63048 0.3495176 0.3185355 2.3498416 3.5985973 -6.328602 14.7119465 -20.62231 -14.370398 -6.929703 7.8888273 -12.734721 0.055449277 -12.019016 16.23568 -1.8300921 2.6788762 -11.768041 18.037525 -11.699469 -8.495606 -3.8845563 3.8919961 -0.6028421 10.380766 31.858248 -7.4707613 -16.648476 17.301714 -4.8602843 -6.2871385 -2.480243 -11.137117 -3.5207756 23.521284 6.437557 4.432245 -7.144015 15.21064 10.536062 19.697483 4.386635 17.739073 -6.407646 11.695391 -14.717908 3.65439 2.4448152 9.076037 13.766079	1,1'-dioleyl 2,2'-dilysocardiolipin(2-) is a 2,2'-dilysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dioleyl 2,2'-dilysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1'-dioleyl 2,2'-dilysocardiolipin.
9841926	3.9512808 3.8892615 -0.13304408 -4.002388 -4.285216 -3.3297825 -4.8563056 2.0167737 1.422611 7.5995812 7.8288875 -5.063156 -1.1967949 7.877181 3.192632 -1.5020587 10.718208 -0.95011306 -10.016853 2.0183578 -2.2902775 -11.459182 -6.6934676 -0.7725704 -6.0801744 1.0370319 0.07000357 12.57517 -1.5489881 -7.232764 1.3846562 0.5931492 -2.0293849 4.1576405 9.0889635 0.088376135 0.050916664 6.2275405 -3.2741318 -1.3945706 -4.796509 4.612863 10.284813 -6.617143 -1.9178206 -3.2827277 1.7213713 -1.8139274 -1.028381 4.7903285 5.7290773 -5.053189 4.3707013 0.4221751 2.139726 6.4510655 -3.310162 3.2951553 -3.0711184 0.53276724 6.17148 -5.617261 -2.1957073 12.936107 -2.8313627 -1.4470826 3.1621773 2.2388616 3.5256839 -2.4550982 -5.55378 0.54603577 -8.296861 1.3760574 2.7221282 -1.9312348 -3.0412412 9.846351 3.3484466 5.967402 -3.9676015 -1.8558004 0.9610628 5.816642 0.8684493 -4.162826 3.8725827 -4.207875 11.347785 -3.8066006 1.3328296 -1.3524863 -1.9202266 1.2165803 -1.4953606 4.0564613 1.6600717 3.0756786 -3.1817324 -3.6618829 1.6196512 -9.302855 -6.2753067 -1.2618601 4.9769325 5.8571863 -3.1702642 -10.286947 -1.6871643 6.904163 -6.206977 2.9540784 -1.2277453 -2.9420328 8.89273 -5.273743 1.3767748 -1.0750821 3.8125863 8.706865 2.503098 2.2518022 -3.2622569 -1.1985486 7.769734 -12.849366 8.9882345 3.1200695 -1.3356898 7.8927293 2.436543 1.785521 -9.656923 5.5138545 9.930565 4.0468273 2.1415896 1.1229827 8.865346 8.207096 -4.3698955 -0.914244 -1.4298071 2.7283351 4.1365933 -9.857448 -5.478455 5.565682 -6.7128706 -0.1192569 -1.155487 -1.1759958 -9.279562 1.9048182 2.6374946 -0.5884319 4.8510065 5.2361474 8.165627 -6.309452 -5.775051 1.9100463 -4.153768 -4.7566695 -5.323359 0.6779017 11.94557 5.7904673 -8.649002 -2.1625419 3.460203 6.579502 0.7219583 1.9231925 -3.440949 -3.904385 1.6170595 6.783892 -4.0648866 0.054907605 -1.0398697 1.2062196 -9.391214 -0.58758926 3.7343252 -0.15062648 -6.2810717 3.4131076 0.31380197 0.63168174 7.149869 3.4513724 2.083362 -3.7595873 4.5104933 -0.8985975 7.3334737 -0.44171464 1.1745186 3.5972214 -0.3992198 -0.6018135 3.4654882 9.447891 1.9257904 2.6026664 4.823187 0.52333987 3.4969513 5.8302803 0.53746897 -0.7387132 -3.3466253 -7.9793615 2.600821 0.76321197 -0.24178419 -1.159954 1.4954187 2.241803 3.5564008 -4.5621386 -5.7315254 -0.24258953 -2.8938575 -4.645736 -0.28442752 1.5482396 2.1835592 3.1644993 0.8535531 2.8691206 2.7820704 -3.7078178 -0.41749966 3.4332767 2.6571915 -0.21981971 -3.096782 -8.068358 -1.9428298 1.2433366 -6.0599174 2.3473942 -3.6602783 -3.3181126 0.10272575 3.816964 -4.4537024 -4.57731 2.7305622 2.2804549 -1.60052 -0.068402946 -0.91158664 5.6522384 2.8519797 -4.6121254 1.5339807 -1.9473884 -6.264914 -0.06394616 -3.9671884 1.2386563 -4.1399446 -2.719783 -0.7515785 -0.9855735 3.846198 -0.76989186 0.6481359 -2.291116 -0.6006025 7.52307 7.60857 -2.4598303 -2.674386 2.272386 -2.0002892 -1.9350638 -10.324708 -4.52824 -3.1679904 3.307299 0.9981758 -5.8845596 -5.1907034 -1.5862145 9.305804 3.4209735 4.6957006 -1.4751258 12.182085 3.2003865 -3.2932456 -12.591425 1.4102391 -1.9824578 1.5136471 7.0861626	Rotundifuran is a labdane diterpenoid that is isolated from the fruits of Vitex rotundifolia. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a labdane diterpenoid, an acetate ester, a member of furans, a tertiary alcohol and a carbobicyclic compound.
442119	-0.9852985 3.8694143 -4.0038857 -1.2339964 1.259339 -5.150084 -4.6677403 2.108625 -1.9923805 0.15579405 2.9859953 -5.1367946 1.2665077 5.297018 2.0860357 -2.04293 2.4083219 0.2379196 -8.270399 3.9263556 -3.4848986 -2.5699766 0.80067813 -3.9331841 0.104004845 -0.3123255 -1.1159449 4.1293554 -1.7578166 -3.540207 -2.7139015 -0.83407915 4.6959867 4.702969 0.53191817 3.4523785 0.12207866 1.7847979 1.1290809 0.47504696 -1.5590144 1.196 0.7800467 -4.0865126 -1.1769128 -0.52949035 5.6900544 -3.835192 -0.38837245 0.92704165 3.0064895 -0.445167 2.677535 3.229783 -1.2312081 0.15459092 -3.1200278 -4.7565084 -3.956891 -1.2015926 -1.5956513 1.6117835 -0.37804043 1.771411 -3.6414244 2.9671595 -0.31753856 3.0616 -2.1855302 1.6714021 2.3971186 3.2507877 -1.83052 -2.2908356 -2.6987603 -1.874613 -2.7156737 4.183049 6.1767144 7.802204 1.529677 -4.081697 -0.7219494 1.2755 -0.81443936 0.33237776 -0.0030556545 0.583409 4.4820147 -1.1972046 -3.101837 -3.8438706 -1.3971447 2.098268 0.10994089 1.6395401 -0.7316769 -1.1142279 -5.1394134 1.0816861 0.25969982 -4.119231 -5.074179 -1.6822712 3.0690515 -0.56177866 2.0490534 -3.2574255 -0.19072667 1.8513442 -1.4598639 -3.0241737 -3.7067719 -1.5652876 5.4578223 -2.8077884 4.506868 0.4795133 -0.011912564 5.7007895 2.1991336 -3.665923 -5.1858354 -0.7993494 4.553098 -4.3374023 4.9708467 3.2876055 0.6755518 1.7485304 5.197877 -1.52272 -7.1157413 2.7017426 7.117493 2.1410751 -1.5425324 -3.7483041 1.8534776 4.99552 -1.4812784 -1.1221962 0.41837022 2.479082 6.675837 -3.846811 -2.1382902 2.8935623 -5.258604 0.82500905 5.6868477 -1.3649637 -7.887045 0.34087086 -0.6228047 -0.97597986 4.9976854 -0.048557013 -1.3711377 -6.487419 -0.06999642 -0.37978595 -3.9768152 -2.4677117 3.5211737 -5.2420955 7.923264 3.3391337 -1.8507737 -2.4776204 -3.4168992 -0.7211291 5.951614 -1.6339349 3.8328881 -3.2478843 2.6375163 -0.80016565 -2.4396496 0.27533415 5.3822613 -1.0569184 -3.1391916 -2.7988794 3.99417 -1.6190822 -6.35339 2.6793365 -0.783921 -0.9183471 9.828008 -0.22091885 0.06312415 -1.3168133 -4.8450017 -1.025789 4.027273 -1.9918694 -2.2271383 -2.428566 1.7412007 -7.7819686 2.3974388 1.0260525 0.17904401 1.7427685 0.18669479 -1.0191269 4.7683835 1.8336022 -1.7019508 6.7579417 1.955759 1.177592 6.8765926 1.8282266 -2.0263963 2.2011366 -2.2692626 -0.26075947 2.6858597 -7.271927 -4.52933 -3.6583345 -5.251992 0.0057424232 3.789227 -5.8579917 1.2471577 -3.185214 2.49574 5.965206 1.5671515 -1.4143721 -2.0051239 1.0639868 0.3630698 0.33890343 1.8248785 0.7456001 3.1230772 -5.2125273 -2.794367 1.9233347 -2.3035445 -2.7684457 4.4184513 1.7030643 -2.6796293 1.5861669 3.3526602 2.6841145 2.4178278 0.30337304 -3.666339 1.6356933 3.1179097 -2.3675578 2.528284 -6.583014 0.5570591 -2.5498285 -5.4426417 3.3691156 -5.1613708 0.20234117 -1.2328688 1.6815395 1.3630012 2.643883 0.882916 -1.2942493 1.5368062 7.164056 6.481125 -4.4317465 3.0179155 5.136377 -1.3641587 -2.2692282 -5.307551 -6.0830154 -3.0521255 4.0481634 1.315143 -2.1643941 2.9059136 -0.07650331 2.4439704 -2.3466556 1.5851079 0.9947557 3.5037305 -2.6552386 2.767907 -1.7757066 1.3703332 2.6395326 1.0822301 1.8267616	Thienodolin is an indole alkaloid that is a thienoindole ring with carboxamide group and chlorine substituents at positions 2 and 6 respectively. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an indole alkaloid, an organosulfur heterocyclic compound, an organic heterotricyclic compound, an organochlorine compound, a monocarboxylic acid amide and an aromatic amide.
127693	-1.5725112 3.9512587 -4.797204 -3.5073915 -1.9880673 -8.019156 -4.1566453 3.3911495 1.5550044 -0.10876126 7.0517344 -10.109128 1.6971909 14.082813 8.044255 0.65782195 8.686602 1.0368853 -13.030801 5.443348 -3.7309508 -8.564323 2.066197 -7.290494 3.7524998 -0.39982036 -0.22920431 10.94906 -4.4591546 -3.5124793 -0.8844384 -1.5418563 5.5443416 6.7373247 0.46502548 6.441007 0.5921338 3.2627473 1.4145029 -1.179687 -1.7870108 0.6191143 -0.27404004 -10.575617 2.9941046 -1.5449166 9.762077 -5.16476 2.7166374 8.383696 6.07061 -0.54952854 3.1814375 6.239519 -1.4826615 3.5809312 -8.336663 -4.6087084 -1.83264 -2.0819225 -3.3942635 -3.1507082 -2.551174 1.7550392 -2.6071692 -1.7640253 1.5155712 5.3730617 -3.724945 6.350901 6.6379952 -0.55388117 -1.4710315 -2.0426981 -3.3215127 -6.9417815 -8.290806 10.902502 12.633096 11.079583 1.5181732 -5.5729046 -0.788543 1.3547999 1.110313 -2.0646472 -1.7209904 -4.0165057 10.929355 -5.2650943 -2.2023082 -5.4874682 -2.0655117 0.52331203 1.3430035 4.262882 1.8475167 1.3698364 -7.4469047 1.1315048 0.42427033 -11.901978 -10.657835 -1.7762014 5.5096974 -0.15202558 -2.2152033 -4.414714 1.8366106 -3.0458386 -4.865869 -1.8422022 -1.5370076 -1.3348932 8.4720745 -5.0477724 2.234786 -2.2726758 3.301146 9.817485 5.6132145 0.364577 -6.6672864 -3.8086839 9.575323 -7.037612 7.392377 5.5871286 -5.809465 3.5054126 3.9871285 2.149596 -11.399528 -2.5017695 13.577688 7.0481024 -1.3950392 -3.0845628 7.0108433 11.369519 -6.059966 -3.463202 -4.5748134 5.5396004 9.528511 -8.001322 -4.4026012 0.1516423 -8.132622 2.225009 9.050928 -4.3431826 -19.072641 3.195985 -3.747367 2.621984 8.889188 1.19425 -2.5573037 -8.531355 -3.465548 1.0644448 -2.3539493 -4.232599 8.205653 -6.2362823 11.485808 5.326742 -1.98908 -6.3967867 -2.5584705 0.9171283 7.6609497 -3.437321 0.71379733 -0.7253686 4.0826964 2.6384168 -3.5059898 5.1960187 6.0802655 -2.9649236 -10.376987 -4.216028 3.8655689 -3.986632 -7.8394265 4.699143 -0.7547704 3.4883065 6.1287 0.9083289 1.7063601 0.84857094 -9.699869 -1.3464658 4.5357776 -4.1068025 -1.4775157 -3.424096 2.2316842 -9.926416 3.5709875 3.4909613 -2.8335392 0.5007512 0.0070007443 -4.025268 6.2314014 3.265102 -1.0805191 9.662363 -0.010480806 -0.21149439 5.72855 -0.4614255 -0.770352 4.2756443 -0.15380794 -3.4881072 2.1808348 -7.856255 -6.510947 -0.48087743 -7.6943426 -4.047372 7.167141 -4.006933 1.9432802 -7.7368736 6.9613223 11.614375 3.0153625 -3.7214403 -3.5944088 0.63832897 -2.4746375 1.279636 1.5197444 -3.993257 0.18467101 -8.0093155 -7.41206 0.34273884 1.2884765 -3.7216043 4.4764404 0.8226158 -2.241867 0.064278156 3.5179996 8.08182 3.7540817 0.9283391 -4.2098355 -2.0509856 5.183795 -7.0536766 2.7769186 -7.2767005 0.25952402 -8.142711 -6.302525 4.498108 -10.326278 1.4483 2.216378 0.5674319 1.2842479 4.828253 3.8477907 -1.7553626 1.3159132 15.046131 9.672061 -3.7717946 5.0275764 6.0572743 0.9868761 -3.373914 -12.569445 -7.755429 -6.1638513 6.2248573 8.081902 -9.052929 3.4285707 0.42269725 8.864304 1.0476753 1.1144706 -0.051362015 8.49484 -2.3161416 1.2990227 -7.491234 4.669422 -3.0836773 4.3316083 5.6327376	Tetracenomycin F1 is a tetracenomycin that is 1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It is a tetracenomycin, a hydroxy monocarboxylic acid and a member of phenols. It is a conjugate acid of a tetracenomycin F1(1-).
6389	-0.09096452 1.7024783 -0.88515055 0.74289083 -0.7110984 0.42765445 -1.4603984 -1.4687105 -1.3560975 0.46077067 3.2536242 0.33685008 -0.14257178 0.5342735 -1.0091377 1.5688844 2.142508 -0.43464774 -4.0188212 2.0939074 -3.9838684 -0.76444185 1.0526274 -0.54544604 -2.8134425 0.36091495 -0.9806023 2.0636344 2.4084015 -0.2622911 -2.5807703 0.07784726 3.2102447 3.283458 0.4118222 1.871719 3.2616327 -0.38065684 0.80742 0.5096793 -2.059111 -2.8983495 0.09665308 -1.890415 -1.2821621 -0.149954 2.2158406 -3.3784351 -1.4221989 -1.6145358 1.5447276 1.749004 2.8936431 -0.18290514 2.2673168 4.459102 -1.3164437 -1.0488433 -2.0149255 -0.85233915 1.9518763 0.09723305 1.8049148 2.064883 0.10113624 0.9158746 1.5060942 0.78678757 0.80736506 0.751462 -0.19569474 3.34778 -0.47407565 -0.34401917 -0.7111617 0.30658227 1.7637541 0.26126423 2.7854295 -0.230894 1.7618337 -0.54327893 0.8712657 -0.67474943 0.2881685 -1.8735572 1.1387008 1.672851 2.6498516 1.0998347 -0.6318565 -2.4198215 0.97755027 0.876309 -1.9982975 2.318935 0.39259875 0.42017245 -0.48090035 0.9079831 3.9922018 0.5705349 -0.19721226 -0.97029793 -1.0743191 0.45121592 -0.027741149 3.0181522 0.5113899 3.129393 -1.3451874 -2.0658998 -0.35999638 -1.6918862 -2.4051642 0.5019802 -1.6099181 0.050809324 -0.8321915 -0.7078939 1.0815995 -3.4791813 -2.5051246 -0.92247415 -1.0075083 -0.8847754 1.9222189 0.886652 0.3247002 1.8871917 0.85220855 -2.7900388 -3.9914613 3.2421994 2.1053853 1.5133487 1.4779963 -0.89478856 1.1630757 -1.5083594 1.0921328 1.0419737 1.697649 1.3565702 1.6140573 -3.6068795 -1.8875474 3.1833029 -1.3157412 -0.22254835 -0.50843906 -1.6460974 -0.41523865 0.9791563 0.5299438 0.14532228 2.6185925 0.49001676 -2.428137 0.3912794 1.562566 -0.28850415 -2.6069524 0.254727 -2.1110165 -1.705447 4.829153 0.90292907 -1.5144354 -0.64425516 -1.0729468 0.22586036 2.1340764 -1.6136593 2.83914 -3.15135 2.749939 -2.300883 0.017478362 1.3165352 1.5457593 0.9620251 -0.11667737 -1.4810185 1.7420487 1.150007 -2.8843455 1.3697846 1.0565511 -1.1944785 3.422889 1.9871336 0.5086553 -2.2979763 -0.17211339 0.4159924 1.686299 -2.6351256 -1.1591713 0.84842396 0.53937644 -0.70078206 1.8858918 0.12872855 0.8300664 0.4040436 -1.8550225 -1.2047119 0.63457686 -0.3084837 -1.8117099 2.3198283 1.8894736 0.9858981 2.7307618 0.42832375 -1.4012481 1.2449702 -1.3329344 1.9837394 2.792293 -2.9455445 -0.45783496 -0.998027 -0.5820614 -1.3464377 -0.088848196 -3.8643966 2.3787823 -0.7305396 2.8319592 2.7808592 2.006754 0.7072657 0.51870614 1.0262018 -0.18765008 0.90368384 -0.7406573 1.4519619 0.29538628 -1.3649642 -0.07924416 2.8373246 -1.4521253 -0.27886343 1.8053037 0.838383 -3.3727906 -1.0322425 -0.05059061 2.4928198 3.4229429 0.16087794 -2.226186 -0.7453576 0.67142725 -0.076848924 1.0734153 -0.13645345 -0.36947402 1.9786307 0.36532277 -0.21494903 -0.5017385 -2.2532787 1.2023098 -0.21101445 1.3533001 0.2031062 0.22832927 -0.57805383 1.9394989 0.5017302 4.507968 -2.6479275 0.22623752 1.3407362 -1.8861718 -0.6005505 -2.9213524 -1.1624286 -3.844806 1.0468878 0.46074158 0.77181995 -1.2535068 -2.159118 -1.0483261 0.36569726 1.463184 1.644461 -0.11345811 -2.5432582 2.7138495 0.5503321 0.17997563 5.6132054 1.2973306 -0.94777644	Trichlorofluoromethane is a one-carbon compound that is methane in which the hydrogens have been replaced by three chlorine and one fluorine atom. It has a role as a refrigerant and an environmental contaminant. It is a halomethane and a chlorofluorocarbon.
21270557	0.7705905 1.9580139 0.5527627 -2.929585 -0.93543833 -3.0429432 -0.8650214 3.4406195 -2.623336 2.8438158 2.76195 -3.0181768 0.75552344 -1.0499766 -1.2528158 -3.1089735 0.5989869 2.3390765 -4.2690306 0.003628185 -2.9276118 -2.414231 -1.4752592 -5.4077706 -1.5046971 3.5357692 1.3140643 4.6492333 -2.143257 -3.3855548 -1.3004156 -3.5251067 0.23930085 3.4441056 3.9249787 3.2687452 -1.1393615 6.076618 -0.7880741 4.656498 -1.1887894 -4.281875 0.3847753 -0.5813844 -4.741533 1.6729397 -0.2940106 0.6633601 -1.5657783 2.1114051 3.885398 1.160141 3.6737988 2.9159236 2.213572 -2.1433551 0.13923202 -1.5396335 -0.20635691 -0.88841426 -0.1203201 -3.577623 -0.045943603 4.419329 1.1805022 0.7652835 0.5697099 -0.18387595 2.8819315 -2.505355 1.3288727 0.73514414 -2.497052 1.5342354 -2.026423 -0.25966644 -1.0963231 1.5047132 0.5368258 1.2708323 -3.1401694 -2.719222 0.028439581 2.3606498 0.699453 -0.3361741 0.27033693 2.0682712 2.8867168 -1.9480265 0.26062834 3.9833517 2.3474076 0.13831846 -0.90652126 -0.6263304 0.8276976 -0.6606623 1.555778 1.56954 2.3696501 1.2177271 -2.6480656 -1.3998832 -4.430497 1.7654606 0.27022636 -0.4600953 2.3745463 2.9977062 -2.7482035 1.5757445 -4.617236 -0.5185145 0.25935906 -0.20314659 0.49585432 1.2203276 2.1318796 4.367676 5.446536 0.9603623 -2.128276 -1.0204868 1.0892994 -6.470951 3.4244692 4.550516 -0.01744771 2.0234766 5.097742 -3.0930657 -2.1251483 1.2500298 2.5215003 -0.9041574 2.3270705 0.21113047 7.096219 0.43757445 -2.2320957 0.45134434 0.38546294 3.7146688 4.5815616 -6.2762523 -1.7169621 4.6006618 -3.4802785 0.26269588 1.2584285 -0.14282817 -4.4610043 -0.042791724 -1.2944239 1.193951 3.388473 3.3913918 6.252079 -0.47560063 -6.039111 2.71242 -1.7177621 -3.593456 3.1720915 -1.3777682 1.7874744 4.2797375 -2.8293486 2.81799 1.3361752 3.3881202 -0.2660431 0.5025412 -0.7538884 -0.84085906 5.4484005 1.9863969 -3.8253849 -5.5703325 1.9889542 0.18229032 -2.4133813 1.0262945 2.9276032 1.105721 -2.0208611 0.7530582 1.9160295 3.5824182 2.4511695 6.1912017 -0.5969837 -0.2442194 -1.9757689 1.3950377 1.4544662 3.2193563 2.0621257 0.11995092 -4.5489635 -0.66144794 2.2077518 2.477206 0.33888364 -2.7310858 0.91888547 1.1272762 1.17004 0.8238705 -1.9383216 0.429061 2.1554582 -4.5403833 1.4394033 -2.6400914 -3.069807 -1.9093832 3.566846 -1.1779506 -1.3712862 3.2055387 -3.0676556 2.8166018 -7.235943 1.0379533 -1.2805904 0.37925303 -3.734505 2.4287257 -0.55000937 0.50740063 -2.7868066 -1.7640959 1.0082494 0.2157371 5.0090966 -1.5240238 -1.4267137 0.05677551 -0.19642454 -0.9840357 0.5683389 -1.5556351 1.4558681 0.6278859 0.4618097 0.5198969 -2.1423333 3.4273987 3.7806454 -0.2055986 -0.622688 1.8357849 0.5133553 -1.4870702 3.9127214 -3.4987383 -2.2094502 -2.0986214 1.3164071 -3.402202 -0.12036512 -2.1971514 0.99544984 0.9214443 0.9609641 -2.4713256 3.8757992 -1.445682 -3.1588848 -0.8164233 2.2275653 2.3960657 0.3565756 4.249405 -0.15186375 -1.4002943 1.5365161 -2.301429 -3.8196273 0.009361133 -1.9686891 -1.9469308 4.134854 0.98943514 0.75198 -0.7813234 3.4108844 2.7524292 4.7817917 1.0331542 2.444483 -0.23869814 0.5314766 -2.192992 1.8672307 0.09233329 3.1756775 2.0244641	9-oxononanoate is an aldehydic acid anion that is the conjugate base of 9-oxononanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an aldehydic acid anion, an omega-oxo fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 9-oxononanoic acid.
11966190	8.222958 24.69775 5.3131013 -9.976359 6.5752196 -26.680481 -6.489769 16.35126 -0.88677144 17.71962 22.414614 -17.8583 2.2804928 9.160658 6.6276298 -10.320083 10.550814 4.3663206 -39.973495 14.657865 -19.474909 -17.806377 -17.82953 -22.949276 -19.060278 11.333308 5.066925 25.210732 -10.721101 -17.453075 0.284107 -3.6379888 1.4549617 18.616407 27.694815 12.596808 2.9261363 26.103588 -0.21067779 7.020529 -10.725777 -6.6757994 -6.4072437 -9.103901 -25.271236 1.8939381 6.67208 1.8907267 -3.9165978 13.030047 25.332874 3.6799674 17.398859 15.3572035 19.810123 -10.199666 1.6463519 -0.48969585 -7.350247 -16.223297 4.4051776 -19.368866 10.499178 25.900867 -1.6485715 -0.27219176 6.0780497 0.97437567 8.799909 -2.5977218 2.9778397 5.368176 -23.491796 11.25832 -1.236176 5.4842243 -18.988743 15.46142 8.515934 7.4357324 -11.501019 -8.468226 1.3285317 16.81631 3.0966916 -2.7648091 11.9081335 6.2765927 24.10201 -16.8932 -2.4845667 1.4551094 13.991791 1.3035088 -7.133085 -1.9145865 14.032382 -1.9642478 8.677267 7.129028 13.169871 10.78759 -15.59489 -2.1956782 -7.15384 2.596892 2.0020292 1.003891 11.321831 27.269617 -20.933239 -1.6900584 -19.685804 -6.027736 12.557677 -1.5106558 -8.061453 7.174655 17.96042 20.379692 27.299961 0.009512846 -23.145147 0.26960772 17.307743 -34.99493 33.97931 24.081966 -6.8370996 28.134314 20.711432 -5.471182 -20.341465 21.020872 32.37112 -3.162591 10.807134 0.9188288 34.914787 18.9163 -4.5137477 -4.7646227 6.821126 19.474976 33.38435 -33.75111 -10.343788 33.414043 -30.293587 3.5600696 15.832001 -1.0940619 -30.273891 6.257927 -10.4001875 7.624114 20.1035 27.200615 34.58433 -14.07961 -21.815037 5.059178 -23.962727 -13.56677 15.68612 -9.403995 31.239777 19.562288 -17.913536 2.5818589 7.816281 16.99122 11.432455 -4.0512476 0.925623 -4.7034903 33.047634 10.962328 -8.851126 -8.797181 1.6886654 -0.5646943 -9.339094 -1.6828284 21.35241 4.2222967 -4.100581 -5.764267 6.2481027 3.8679194 16.14323 19.868391 3.1990752 -6.2520247 -2.954723 11.546897 6.2308197 0.4068032 2.1135004 0.24859186 -8.960823 -9.253338 14.222008 15.516812 5.4059787 -1.5018045 2.6915178 -6.6938643 13.166375 11.116484 0.8204477 6.4987655 6.021177 -4.42239 3.7216358 9.128738 -6.0062027 3.8979259 17.73149 -5.0643396 -6.91962 -1.4539695 -12.505527 11.135306 -29.07634 -6.194162 -11.807803 0.20029077 -2.1887784 2.6153235 2.7817414 13.27016 -8.410702 -9.030261 0.60742116 2.3385813 25.648102 -5.4966273 -8.923437 -8.568055 3.712097 -1.373856 0.419447 -6.6676254 11.8199415 1.867033 0.6950817 -9.323086 -6.8966484 8.42698 20.191532 8.117434 4.295721 2.4386568 0.7408551 4.1079497 11.235084 -23.550217 -12.414499 -7.162696 -0.27891117 -12.884868 -7.4626117 -5.698087 8.942583 -2.773738 12.8424835 -1.4941537 15.233069 -8.3618145 -4.5032516 3.629678 12.406401 -0.8001065 19.620623 16.116796 -4.982524 -12.543923 6.6225204 -1.9258559 -3.6561227 -2.5050502 -10.928014 1.2688044 17.994324 -3.802587 1.1801852 -9.951603 14.312548 0.9974693 17.680681 -2.8673239 18.535217 -5.9256806 6.2534633 -18.436558 0.94863534 9.007104 7.345817 8.917589	All-cis-icosa-8,11,14-trienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of all-cis-icosa-8,11,14-trienoic acid. It has a role as a human metabolite. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,11Z,14Z)-icosatrienoyl-CoA(4-).
52921665	-4.8979006 21.446758 9.410169 -0.93891627 0.82017595 -47.929222 3.354876 -1.9427911 27.676062 8.419442 -3.2242668 -13.207836 -25.612663 19.722391 11.626189 -5.1793766 12.383052 -18.588406 -59.459164 27.797878 -14.4392805 -33.31704 -24.664585 -11.399182 -22.93486 8.409728 4.245594 13.609718 4.609742 -12.004349 5.5521464 -4.1595473 7.07366 21.1858 42.932014 -2.2360806 -12.60234 23.58849 3.2933755 -0.18351555 -28.56476 6.617747 -5.900679 2.4050431 -7.563236 0.79976386 -3.5640035 17.45177 -3.866551 50.15663 15.620447 -6.8195133 22.24711 0.90414816 34.01762 2.2222936 -9.218606 22.926508 -9.619753 -5.409768 8.791154 -18.661472 1.9865546 14.85619 -13.437464 -2.8316061 9.3993 11.460746 -4.2368846 -18.494755 0.81028104 12.870082 -20.044046 10.127961 1.4714551 -15.180476 -36.915203 28.89742 -2.6973653 6.2538033 -19.613865 -17.30991 -10.921926 6.622266 12.350588 -4.489267 22.614742 6.6128674 18.77804 -8.983794 -1.3926582 -4.621252 -2.9393122 4.515413 -2.417693 -11.589554 17.988123 8.19121 0.06520416 -8.107524 23.178976 -1.6166815 -31.904367 -1.0989807 24.177822 10.128078 -0.68616074 7.437024 4.003205 8.055839 -15.942128 14.501388 11.952981 -5.766877 35.849693 -22.704777 -11.650007 11.426453 25.00022 18.167894 22.214626 7.9281073 -30.941914 -7.985271 12.074584 -45.237408 35.740566 18.785402 -31.262428 16.97507 -0.41800565 7.8448772 -25.53996 35.1221 52.2878 10.601617 13.406941 -8.755241 32.774902 30.338423 -20.67244 0.57059145 10.845626 8.685646 51.587543 -14.810229 -19.102568 36.734974 -28.918026 6.5874057 23.03949 10.426668 -21.147606 7.987631 -1.5369903 16.360065 44.91309 23.41471 43.486507 -10.646558 -40.032978 2.4828577 -18.292223 0.06531987 13.42744 -5.5385966 67.322105 14.375766 -21.552336 -0.7927159 17.78269 25.075407 18.657568 -7.9745994 -6.9084883 4.3943067 27.19998 26.898308 -7.1663218 -3.0749638 -27.340075 4.300617 -23.556076 -0.7331814 3.6568062 -9.948317 11.430334 -20.723433 9.316986 -2.6394866 14.322529 13.595765 4.834177 16.779415 1.4968777 19.129358 4.179509 2.7130299 4.1969676 4.4492683 5.092619 -2.2196176 14.403812 30.30671 15.009025 -2.2986622 -8.142033 1.1315457 -0.87908226 19.740255 6.431471 -4.4985957 -19.562214 -8.744922 -12.624668 18.859802 -4.308395 2.2693686 11.705623 -16.522087 -5.7657638 -6.870972 2.1060054 23.515799 -9.852066 -25.448511 -23.655994 5.535284 12.153341 9.810852 1.8603376 6.467899 8.405702 5.862232 -5.318476 1.7779496 27.943867 -0.63051665 -31.126642 -14.443903 -10.0999 -6.348335 -2.1952329 -3.1488407 21.902534 6.522879 1.4088597 -17.088514 -4.870044 -5.133082 8.069663 7.1956587 -16.448032 15.454355 18.353853 20.668587 -0.60630107 -36.224957 -15.454789 10.923973 -18.524218 -13.92994 7.873515 -1.2958772 6.247797 -10.376719 18.485767 11.194399 21.909485 -4.0237713 2.4674115 2.5559924 -0.8716312 -0.13838941 37.169765 35.838684 -2.470591 -17.112083 16.520027 14.0873165 4.9131055 -9.418855 4.1841507 -0.24650571 24.054497 -20.785994 -16.039698 -10.045694 27.826933 8.259949 7.673115 -14.166685 41.467228 -3.7439396 9.917697 -33.47265 -5.043084 -10.6087885 19.68892 8.143186	Alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-1D-myo-inositol is a glycoside comprising the linear pentasaccharide alpha-Galp(1->3)-beta-Galf-(1->3)-alpha-Manp-(1->3)-alpha-Manp-(1->4)-alpha-GlcpN in (1->6)-linkage with myo-inositol. It is a glycoside and a pentasaccharide derivative. It derives from a myo-inositol.
21327	1.8404579 5.159868 -0.41027015 -2.429113 1.2191775 -5.771426 -5.2614093 3.6231065 -0.64482665 2.6809752 5.0330706 -4.4609084 0.06947035 2.7874267 1.3922801 -0.89405686 -0.5513904 0.8567302 -6.434855 3.2916121 -4.297991 -3.3226168 -2.851601 -4.7465696 -3.2327855 -0.428873 -1.6712714 5.3690367 -2.0892496 -2.4960916 0.4763 -1.4414586 2.1836147 1.6764629 1.3357921 2.2411811 -0.040916137 3.52944 -1.0901155 -0.01659485 -3.9089675 1.8557454 0.99078465 -0.35290527 -0.49619463 -1.4572295 5.296803 -2.17884 -2.3851364 2.2010086 5.1836624 -1.3853033 2.7104256 2.3914428 0.46627474 -1.5164454 -0.7952121 -1.4854114 -4.3124757 0.75257915 1.0309715 -1.1776757 -1.4696018 1.0839676 0.9801826 0.68828124 2.5406575 0.6606636 1.0816746 0.34268096 -0.08665819 -1.1204084 0.3264773 2.9379125 -0.60410786 -2.7552526 -3.23413 4.5232105 4.7973175 1.0959082 -0.6072513 -3.997995 -0.3897264 -0.91548127 0.044260457 -3.128039 0.75409395 0.13082919 5.3102274 -0.6246681 -0.82877696 -2.622021 -0.051982947 0.50439584 -1.3844382 0.8339592 2.029813 -2.899366 -2.123454 -0.07310201 -1.1486136 -0.67634857 -3.6871333 -1.7263627 1.1186724 1.3839669 0.4619481 -4.7429905 2.2499325 2.4453382 -3.8509133 -1.6534156 -1.6647229 -0.005751893 5.119755 -2.3463347 -1.867368 -0.17732629 1.9816319 3.0044258 2.6726055 -0.127671 -4.741572 -3.9070966 5.797417 -5.490973 4.6590457 5.208466 -1.2943164 0.9749372 0.22349137 -2.3235397 -4.025167 2.6712031 2.630336 3.2066243 1.3873874 -3.512717 2.2237191 2.1189106 1.6616586 -0.14207175 -0.17712516 2.867605 6.6982617 -3.4836617 -0.02021763 5.841788 -3.0010078 0.7634112 4.620982 -2.1506608 -4.266797 -1.3143756 0.012772277 1.6510797 3.845507 1.6055297 1.7737519 -1.7768185 -3.6064606 -0.8569946 -3.9166417 -1.1567686 2.9742289 -2.1293426 7.563376 4.3150153 -4.329276 -3.7731795 2.5060632 1.1922795 4.1845646 -3.6282115 2.2598236 -1.786879 5.1576514 1.2313747 -3.7154877 1.2141042 1.3919582 0.5659516 -5.410365 -1.6126306 1.3415636 1.7799993 -1.748595 0.4050868 -0.41458997 -0.4150697 3.9103456 0.56495535 -0.88082504 -0.31347072 -5.1696873 -0.4619344 0.9632596 -0.5017685 -0.7233273 -0.14631735 -2.7456892 -4.979914 1.9266441 4.0018883 1.8023323 -0.2297567 -0.006931415 -1.6746775 2.2487862 2.9621346 -2.157192 1.953953 -0.18746325 0.8193003 1.0317293 0.67131525 0.2334358 -0.09902153 -0.8647858 -2.1887264 2.514401 -4.717903 -4.8736553 -1.8788537 -3.2295964 -1.1067882 5.193669 -2.5882487 1.0282208 -2.9300296 0.019304395 4.961853 2.1310642 -0.009964496 -0.5936185 0.67794335 -1.278221 1.9695864 -0.045932114 -0.48795623 1.3836186 -4.135239 -2.24649 0.40807632 1.7592736 -1.1708088 4.3896503 -0.025707953 -3.2420046 2.2841308 0.47171402 4.751432 4.2864065 -1.4155717 -4.7633705 -0.6249884 2.85999 -6.023615 -0.98686457 -4.544501 -0.38154164 -1.904335 -0.99677515 1.4640946 -2.9876494 -2.2732716 -1.6156094 1.3655174 1.8878163 3.399811 1.993611 -0.23803584 2.7904234 3.4743245 9.182774 -1.2412993 3.9419794 0.31537983 1.2510858 1.1227715 -4.5060177 -5.392037 -3.3270273 3.520014 2.759338 -2.9572728 0.62369984 -2.2166297 3.4995074 0.16876653 3.2077699 1.4461025 5.407844 -2.6106033 4.7120113 -2.5137823 -0.28632855 -1.2238095 0.99920154 3.1300774	1,2-epoxy-3-(4-nitrophenoxy)propane is an epoxide that is oxirane substituted by a (4-nitrophenoxy)methyl group. It is an epoxide, a C-nitro compound and an aromatic ether. It derives from a 4-nitrophenol.
124202055	-9.652799 59.836723 18.323856 -12.40047 -6.020242 -109.15429 1.8050845 0.44524306 54.49445 18.699417 0.88954806 -25.567059 -54.246475 32.624725 17.65306 -4.940095 29.28997 -34.647923 -135.4329 67.432755 -39.607483 -84.5923 -63.021675 -32.81823 -49.399323 22.565144 14.314149 40.211346 5.897594 -34.418972 18.544483 -21.187056 9.996122 53.16247 94.958435 5.2057676 -26.089134 61.53979 -0.5402577 1.8116096 -64.561745 21.876858 -6.4501987 -2.2838204 -25.462156 -5.2638855 -7.647916 38.89458 -18.941013 109.825165 42.191303 -15.042165 47.50397 7.891983 70.24708 8.9359665 -10.916683 59.28475 -20.728964 -16.86568 22.496153 -47.015774 15.273339 52.07909 -33.651157 -7.058182 35.93981 21.693457 0.38314235 -32.531204 0.17853692 31.845179 -54.96071 19.976797 -0.3002969 -27.22979 -82.912766 67.58379 1.4721549 26.355675 -58.3369 -42.018177 -20.139845 20.79279 34.497154 -23.271637 48.677162 21.131643 58.54558 -18.800941 -4.803085 -12.875179 -8.442636 15.774475 -12.319183 -9.541822 39.46451 8.049414 -2.2513866 -15.519295 57.929607 -6.1011333 -71.643974 -12.051661 50.17749 18.055126 -11.59518 14.107194 4.907518 30.111622 -39.469337 21.15606 14.35032 -8.720039 86.48622 -48.117336 -32.466423 29.64471 58.275925 39.10104 43.282948 23.112814 -75.90625 -20.144554 34.582886 -102.8666 84.46766 58.072533 -68.90621 41.650738 4.007732 21.119377 -71.07365 83.383224 122.62886 15.893135 23.539406 -13.572804 93.713196 66.76922 -40.128807 -5.096895 19.595549 29.713413 115.02766 -56.748234 -39.84144 90.84846 -63.43481 10.452044 42.942974 28.42541 -51.776585 19.49148 1.2321093 38.909756 107.55801 62.63676 98.17673 -28.693419 -94.154526 -1.4640545 -48.276997 -5.2764683 28.379408 -16.823654 152.7197 31.95121 -54.48841 2.2605634 39.721607 55.15507 45.155952 -21.352741 -19.901112 7.918713 83.91291 73.81071 -27.420448 -14.764767 -55.32011 0.37029293 -62.09607 6.777356 18.207863 -9.5288105 21.246096 -35.34734 28.88205 2.2854457 42.133587 38.4229 15.513759 29.950197 5.1976767 40.805252 23.754194 12.032703 13.988153 5.976531 0.19205618 -1.3999884 37.306236 74.589676 36.317566 -6.7411957 -7.8545284 -3.4555855 -1.0614603 42.419907 21.026268 -13.121088 -41.48415 -19.695133 -20.28194 43.716473 -14.94931 0.9584114 33.884758 -26.958952 -7.385502 -7.607483 -4.634164 60.34767 -41.569206 -53.959343 -51.937405 25.716026 13.361515 29.566044 4.6093955 20.281712 10.426593 4.3190656 0.060484268 1.5864363 61.806705 4.7455087 -75.57759 -41.959972 -13.654893 -10.922288 -7.302628 -10.105497 58.38674 3.8705294 -0.0132933725 -35.699924 -15.9439745 -9.850025 30.583197 18.989054 -30.445349 36.43849 34.144135 39.73029 8.153058 -83.979454 -28.102549 24.594763 -37.036213 -33.405106 18.96171 -4.1370816 20.069405 -25.346615 42.23073 21.351828 53.137474 -19.56727 5.1650753 9.643364 -5.353894 -0.79632485 88.89281 84.429214 -10.975019 -41.71394 30.70571 32.373833 4.6112213 -16.03794 12.010817 4.6393466 58.438686 -46.94591 -41.0409 -14.783197 63.583782 12.552464 30.40434 -44.964558 103.52792 -20.421131 15.8049555 -89.138054 -17.864819 -28.361042 48.64163 27.728445	Alpha-D-GalNAc-(1->2)-alpha-DD-Hep-(1->6)-alpha-D-GlcNGly-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 8 (O67) lipopolysaccharide (LPS) core region.
8122	3.241176 3.5631747 1.6218284 -6.312154 1.6361215 -3.3017156 -3.049376 5.1997476 -5.3247843 3.3475764 5.545127 -7.566736 1.9434804 -3.297873 -2.3980868 -4.2134285 -0.9049734 5.165729 -7.7080927 -0.9897239 -4.2604346 -2.3167884 1.0824314 -11.202466 -2.1757872 5.8894353 -0.15664572 6.9805775 -5.7734184 -4.9257517 1.126442 -4.652134 -1.3363047 5.2702255 5.70407 4.6406975 -4.7989264 12.764891 -1.2850896 6.811331 -2.4086196 -7.1114016 -0.41954064 -2.6682286 -8.645523 -0.94814754 -2.6757517 3.0430894 -0.35922885 5.95305 6.535054 3.2103224 4.566464 5.5392156 3.985341 -6.6517673 1.7974817 -2.5788233 0.17896909 -2.0223138 -2.231812 -9.995822 0.33893925 11.930279 6.1721506 0.94328666 -1.0887936 -1.5300069 3.5867608 -0.9645218 -1.0261052 -2.6551907 -4.2812505 5.7680902 -1.723374 0.22893389 -0.9505488 5.602054 0.7670666 1.0339996 -6.219495 -1.4454054 0.15723078 6.5070133 1.978423 0.12631898 3.1157117 2.9966664 11.314401 -5.786631 2.6056848 6.9048557 4.9117246 -0.46275494 1.2098527 -0.95067513 2.3890107 -0.33304983 6.13837 6.7960987 4.3155956 3.7771747 -4.09301 -0.14503956 -9.233189 5.209948 2.624551 0.4083165 2.461719 8.930879 -3.6971936 5.308841 -7.4408765 -1.4476091 0.670351 -0.13656965 -0.8520914 3.6557107 5.445936 7.795247 10.229758 3.0401428 -6.1194124 -1.1121773 3.4558914 -12.968202 6.0602946 8.860849 3.0546238 6.06583 10.84143 -6.481505 -3.8386333 4.810412 6.1748123 -1.2791151 4.5888586 3.879406 11.659962 0.04815592 -6.4980297 1.6647439 -1.0042355 3.6534734 9.891645 -13.855537 -4.9516363 9.536832 -7.0247164 2.319769 2.7072644 0.33945435 -5.904016 2.6941774 -5.2543144 3.513741 5.5887394 9.795599 13.709724 -0.80924785 -9.80433 1.794685 -5.9898496 -6.7119684 6.8120923 1.0791566 5.9334702 9.439019 -5.261592 6.8594804 4.726806 8.500998 -1.8631698 1.9002709 -2.4781914 -0.9470012 12.553078 5.0958424 -11.585222 -11.864079 1.6321326 1.5322067 -4.371485 1.5393883 6.6375523 3.9878778 -2.3601763 1.1003944 4.1824784 8.050905 1.5437167 11.594121 -2.5808542 -0.31095886 -0.23336193 0.40091407 1.1116984 6.500957 4.6781187 2.0551963 -6.84879 -1.3386402 2.6362715 3.770522 0.86676794 -6.965378 1.0108956 0.9943014 -0.18631643 1.7161672 -4.766843 -1.118339 5.7375607 -8.736193 0.83741385 -0.5116344 -6.948927 -2.2971911 8.136882 -2.5413213 -3.3118267 5.5341854 -5.615833 4.4959874 -17.050241 2.7021127 -4.3649344 0.45066625 -6.073099 6.015087 0.68861187 1.795964 -5.0337505 -5.3258185 0.5021217 1.9946078 10.88559 0.24178602 -3.5212405 1.1431477 -0.85972774 -2.4860039 3.89479 -1.715469 2.1299236 2.529622 3.7537475 -2.2481887 -3.6865337 6.4741397 5.1999574 -1.3322077 -1.4678186 0.30341703 1.425439 -2.81836 4.8970504 -6.475837 -6.040942 -4.4095664 1.5615373 -4.7361727 -1.53281 -4.8199253 5.551433 -0.36598593 -0.30957538 -6.460655 6.834779 -2.2545202 -4.6399426 -4.338167 2.4988751 2.702992 0.44641152 9.25894 -4.1862917 -4.1048064 7.268659 -3.9807618 -5.199438 -1.481766 -3.275733 -1.8383738 7.6318 4.393558 2.6940577 -1.970489 5.4272275 5.2832847 8.184626 3.0683842 5.7896495 0.24759722 3.9332066 -6.8833385 5.365581 -0.6016369 3.2839854 5.4577146	Ethyl octadecanoate is an octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and the hydroxy group of ethanol. It has a role as a plant metabolite. It is a long-chain fatty acid ethyl ester and an octadecanoate ester.
129626743	6.432397 7.758186 -1.9532247 -3.6350832 -1.4710984 -5.0789237 -1.4624088 5.2473974 2.7002852 8.60958 9.664786 -5.840841 0.45756057 11.269234 4.2370615 -2.819435 10.565627 -0.83689296 -12.818787 5.4324365 -5.1798377 -11.960748 -9.817917 -1.6460657 -9.205669 1.4358039 -0.8131117 14.840777 -3.2861161 -6.823855 -0.09417256 3.2673366 0.07411115 5.217684 12.17546 2.2711449 1.4680994 7.0800815 -4.302967 -2.421037 -4.391708 3.4840603 6.858678 -7.310153 -6.827485 -0.16353633 4.135059 -1.9643934 -1.0352974 3.2216473 9.343719 -6.186953 6.624927 3.5483444 6.7245555 3.1539304 -1.9537933 2.669201 -4.5853815 -3.8584743 7.2668405 -7.3182945 1.8131139 14.108299 -4.0387936 -0.2859071 1.1227014 0.88159615 6.209396 -1.0644816 -2.1110044 3.916488 -12.775189 1.8520697 3.124515 -1.5827987 -5.0375433 8.537467 3.8889127 2.693762 -3.7912564 -1.8628502 -0.7108817 4.644228 -0.22841568 -3.11063 7.369006 -3.539022 12.115888 -4.9402227 0.023561224 0.41081724 2.2658105 1.3365457 -3.085253 4.299527 5.6784315 0.7270737 1.3530506 -1.2931408 5.456481 -4.915966 -8.720974 -1.6587969 0.5592298 2.7483673 -2.8274572 -7.8285313 1.006708 10.327837 -9.16954 2.324264 -2.5997627 -0.63178015 6.3373613 -4.1052575 -1.4696561 -2.4470081 5.481893 8.502228 6.6610394 3.3085728 -6.4512815 1.2401115 6.865557 -14.086105 12.352331 5.6146393 -2.2180023 11.461872 4.841497 1.7158544 -12.045946 5.6290994 12.937766 1.9323844 6.9032583 3.777659 14.623537 10.0951185 -4.7322803 0.20650414 -2.5555942 5.612189 5.901673 -14.213838 -4.6526628 9.890049 -10.872281 2.6744566 -0.53769505 -0.71956027 -13.683261 3.137421 2.5874026 0.51004213 8.760398 11.563509 11.868465 -6.907402 -7.326165 2.8942888 -10.029332 -4.5619593 -4.0577273 -2.1027963 10.492656 4.2204676 -7.5040493 -2.3029144 5.1983156 9.47267 1.5355549 0.35126656 -5.2426763 -5.0807376 6.3550844 6.865067 0.08744812 0.42172998 -3.1407526 3.1420045 -7.0565057 -1.4066178 7.3699427 0.61252123 -3.1097765 1.2025285 0.4456803 0.23946527 6.5434427 9.933517 5.084508 -5.878234 1.7790835 1.7634852 6.937362 -2.858708 -2.0402465 2.8156605 -2.3297405 -2.0807612 8.508451 9.798214 2.6780002 4.0663943 2.6814585 -0.7097408 4.242365 8.153091 -0.20726517 1.0080101 -3.3196716 -5.948419 1.5711883 0.7868293 0.15418565 1.0785244 6.798523 0.9720737 0.6990283 -1.8556311 -4.9401875 2.8128128 -3.5657282 -6.4259233 -3.7361913 2.404255 1.0324543 2.30779 -0.4605859 3.1341915 0.81697685 -5.3343525 0.7835141 1.1495464 6.1907673 -3.3826544 -2.9748652 -8.947678 -2.0375726 2.5662076 -2.8205392 -1.5639405 -0.789173 -1.6103823 -1.8246157 2.344851 -1.3759089 -2.9213421 2.01962 1.7624408 0.09456037 0.8025998 0.8485021 5.8080163 4.1336994 -7.458286 -0.06023644 -0.4896829 -6.545115 -2.164007 -5.496744 -1.6784103 -0.20242992 -2.4078214 3.715956 -1.8428855 3.2763433 -4.121055 -1.4883057 1.0117021 2.2053404 0.6674773 7.0158257 2.1387737 -3.3197937 -4.000049 -0.546716 -2.108942 -5.808512 -2.4926293 -5.5066376 0.18565571 2.1371853 -8.107737 -5.2658854 -1.3933632 8.498651 2.607245 4.6235857 -2.781626 9.9249735 1.2105019 -2.647832 -10.793473 -1.4205703 2.194985 3.3013363 7.091154	(+)-kolavenyl diphosphate is a diterpenyl phosphate that is the O-diphospho derivative of (+)-kolavenol It is a diterpenyl phosphate and a member of octahydronaphthalenes. It is a conjugate acid of a (+)-kolavenyl diphosphate(3-). It is an enantiomer of a (-)-kolavenyl diphosphate.
21820031	0.77791226 16.095854 -3.9017076 -3.7184434 -2.7597783 -8.951477 -8.359121 7.6493974 0.109234646 3.3943303 11.901409 -13.99965 -0.2480349 18.4323 1.8938318 -3.5368953 3.6923902 1.8996222 -21.538204 7.7747145 -9.353255 -8.292602 -5.518007 -7.2178617 -7.971758 1.6180507 0.50401455 9.385959 -4.521907 -9.946878 0.79140687 -1.7083938 2.4139771 9.853726 8.800109 9.709282 2.0286999 5.085532 -3.7379782 -0.7896515 -2.2219315 1.1066903 -2.420523 -7.2101245 -6.6920495 3.2094321 8.696272 -0.5548223 0.25341147 3.8324022 10.569874 -0.30211067 3.9351215 7.1701703 2.9472904 -2.7585032 -0.19990882 -3.822715 -6.8399477 -3.553112 -2.0135624 -4.559182 4.8463354 7.4981637 -4.66998 -0.5583267 2.2611449 4.181559 -0.5150053 1.3729241 3.87264 4.3529305 -7.5903482 -1.0692432 -4.286263 1.7187089 -7.9467525 9.268223 8.734719 9.788209 -1.7556466 -8.392192 4.7914147 3.6279283 -3.2221544 -1.9668282 5.5600753 3.9497952 11.179618 -7.1153283 -5.4317765 -6.1164823 2.4993694 -0.878657 -0.087393746 7.622927 3.5205624 -0.03497559 -2.6835082 3.0693352 1.4058814 -3.830299 -11.060561 -4.7166986 3.2786705 -4.9321866 0.1892428 2.5699136 0.942526 4.761316 -5.852767 -6.869987 -7.3413363 -4.790269 10.530145 -3.612633 -0.13428265 2.3772607 5.315586 9.643215 7.4774404 0.51883113 -15.881112 -1.9077163 7.8997965 -7.255947 14.470825 9.689218 -2.2142894 5.750265 8.015324 2.8748374 -13.489512 3.58791 17.102158 0.13957171 3.6118343 -1.9219794 12.467983 10.006407 -2.701857 -4.3587775 -2.9598796 8.591629 13.451794 -8.408212 -4.001642 9.586971 -8.643623 0.31806016 9.49181 0.65025795 -22.09836 0.9483851 -1.1355964 -0.040797576 10.173455 6.9324107 6.195358 -9.559658 -3.8345182 1.3693049 -12.12426 -5.2206783 7.419806 -7.012745 14.317552 3.407266 -1.7705106 0.70397234 0.7105413 2.9560542 9.007668 -6.6168704 -0.7771692 -1.2078432 11.275544 5.128419 0.64223826 -0.27218866 1.0842638 -3.26908 -5.8561406 -0.09775755 7.0712256 -3.362758 -1.2661153 4.154311 2.255069 -1.1646055 9.536618 5.30231 0.15458064 -4.6770372 -2.4125824 2.490274 -0.30482656 -3.1799803 -3.8116066 -3.3132265 0.82968307 -4.938513 3.9737632 3.7956223 3.9462376 5.9398627 -1.1268818 -4.218265 9.959858 3.2444818 5.318341 7.01117 4.347294 8.081991 3.3032427 3.8516078 0.316185 7.651376 2.5237474 -3.7495902 -2.1159782 -11.917473 -6.0387654 0.4403092 -10.928646 -3.0031312 3.6821356 -6.108822 -0.92881495 -3.6058855 -0.22418071 9.0233135 0.07892428 -2.0324585 -0.33885124 -4.6999497 3.4095833 0.5366014 1.1645293 -2.397308 1.736894 -9.675511 -4.4194913 -3.7261968 7.7167006 0.44053644 1.3678318 1.5753239 -0.81950974 4.104157 7.556572 4.829195 6.528588 4.077312 -4.163647 -1.4741718 3.6547134 -7.315208 -1.412369 -4.1375155 2.6735644 -6.0151844 -7.100385 4.405739 -5.5321245 2.7309847 2.2404025 -1.546011 3.2916324 -0.08205432 4.143543 0.6601294 -1.6300038 1.8649644 14.169345 4.0142612 3.9661238 -3.396794 1.1100318 -1.137015 -3.3190284 -5.5269647 -4.103371 6.3939457 9.655819 -4.076195 -0.23632844 0.24706566 7.335401 -0.16700268 0.83282506 -2.0643358 11.605478 -10.143101 0.28168702 -5.97979 -4.032957 4.1501575 2.1788824 4.018253	8-formyl-8-demethylriboflavin 5'-phosphate is a flavin mononucleotide that is FMN in which the 8-methyl group has been oxidised to the corresponding aldehyde. It is a flavin mononucleotide, a ribitol phosphate and an arenecarbaldehyde. It derives from a FMN. It is a conjugate acid of an 8-formyl-8-demethylriboflavin 5'-phosphate(3-).
101764367	-0.23426603 1.8446451 -1.4460669 -3.0297074 -2.9551644 -1.9042966 -2.0133011 1.3160282 -1.840284 3.7524362 4.412556 -2.242922 2.912279 2.2659507 1.8691318 -2.7537344 2.4776182 -0.23569156 -5.855256 -1.7807431 1.0691687 -2.2803307 -1.8946283 -3.4684026 -2.853542 -1.4731362 1.8530961 7.7000775 -1.6014938 -3.1207771 -0.7282395 -0.5374524 0.3239097 1.354164 5.214255 3.2741737 0.20635435 1.7952622 1.1146623 -0.254631 2.81376 -0.31499442 -0.36495334 -3.467723 -2.8765604 1.2877926 0.3769958 0.058400452 -0.26132798 2.1157956 3.9250875 -1.9286017 3.181158 3.356618 2.117753 -0.6012004 -2.012009 -1.4605299 -0.7014485 -2.9548204 2.080153 -1.7448983 0.45844072 5.051973 -3.0270321 2.5857377 1.7386324 -1.0270351 3.3067667 -1.160611 2.651596 2.2328508 -4.926507 1.1157191 -1.4363008 0.4659003 -4.1698527 2.0476367 1.8823816 -0.7070808 -2.941406 -0.5292438 -0.98608464 2.558766 1.1528097 -0.94598025 -0.29070252 -1.865937 2.7880476 -0.9860844 -1.2204491 1.2146344 3.8433213 1.3315029 -0.70585936 -0.23401591 2.5672717 -0.67588234 1.274243 -1.5772746 2.3043144 -1.3140727 -2.7872179 -2.0080829 -2.4728081 1.9833388 -0.6846001 -1.4492402 2.291374 1.9582947 -2.0813556 0.42102233 -5.541562 -1.601032 -1.5245214 -1.6319115 -1.6403211 2.8024359 2.0401378 4.5855346 3.303593 0.7265864 4.5182095 1.1648027 1.2894002 -7.1638627 4.8218565 3.5681064 -1.2896465 3.2749214 2.3619099 -0.5245751 -4.6306243 3.0410755 3.0702565 -0.60653454 -0.5088051 1.1636846 8.011303 4.561578 -2.2764456 -0.20363715 -1.2230419 3.3378131 2.8212419 -9.536988 -1.5229526 1.8855433 -5.025941 -0.0022368878 -2.5328033 -0.23364045 -6.5516376 2.6233017 2.6810071 -0.998844 1.6430985 4.463571 6.669134 -2.9150372 -6.248618 2.6247692 -0.47514707 -3.9714146 1.3062786 -0.03895939 0.9548077 4.8330774 -4.035061 0.7384278 2.0319157 5.7360516 -0.3428166 1.9153527 -2.5856745 -1.2888656 5.204505 3.8808982 -1.9414916 -2.4713032 0.047956735 -0.103858575 -4.0151143 -0.5203952 2.6659482 0.8408689 -3.5356529 0.3292719 -0.08394979 0.16949096 1.4086094 5.0999007 2.7765079 -1.6462903 1.3579006 1.0020977 3.9457457 -0.111429386 1.421062 2.6289744 -0.47074643 0.7425024 1.4760395 2.515415 -0.19398929 -0.40296814 1.5254834 -1.7571317 1.8654032 0.47623768 -2.6878092 1.489099 0.9566744 -4.165802 1.9772191 -1.1867083 1.7700692 -0.871396 2.8276145 -0.20804295 0.054498803 4.333033 -3.0145385 1.6772653 -4.0988293 3.089976 -1.2269299 1.220196 -0.795794 1.6894 0.66101897 1.521368 -1.3720417 -3.1882558 1.8275105 0.2870959 0.48679096 -3.131856 -3.276296 -3.996686 -0.83804065 2.179757 0.7505282 -1.7330146 -1.3249593 1.5717102 -0.69698364 0.58202034 -2.166484 3.4168239 0.8714724 0.10022476 0.58200216 0.6095971 0.8236136 -1.5257957 2.0833325 -1.8953419 -0.73258764 -0.8904192 -0.93887264 -4.220985 -2.4805586 -0.9030957 -0.6520573 3.3291638 2.1738608 2.2204826 2.1637096 -0.72577655 -2.0997987 -1.9637475 1.6842077 2.5644133 -0.2978224 2.1135616 0.017255252 1.7904397 2.09496 -0.29230672 -6.303394 4.6708417 -3.459765 -0.107088655 2.412431 -0.41005963 -0.3606586 -0.3908662 4.181951 3.444131 3.6036413 1.4536353 2.471326 0.8178861 -0.69533384 -2.6204395 0.08835761 1.5271887 1.1899674 1.129044	(1E)-2,6-dimethylhepta-1,5-dien-1-yl formate is a formate ester resulting from the formal condensation of the E-enol tautomer of 2,6-dimethylhept-5-enal with formic acid. It is a formate ester and an olefinic compound.
52924038	4.9338136 11.156263 4.113199 -7.743484 2.81213 -9.305941 -6.122787 3.4014888 -9.148346 8.442532 17.387226 -9.04024 4.5829225 4.9537597 2.1433296 -5.8834524 3.3450646 7.2371616 -19.320915 4.106984 -3.5708127 -5.7761707 -0.9682613 -11.156283 -9.300613 7.765876 0.24957567 16.474285 -7.1059856 -10.724708 -0.19309413 -8.3411875 -5.722239 5.830979 17.757294 10.614338 -1.6818345 17.518076 -0.41348594 6.4957347 -1.0655838 -11.040938 -4.785877 -5.3448095 -14.299498 4.4374385 3.031048 1.5211371 -2.770527 4.306481 13.685692 4.0160456 11.508375 4.654649 7.9869876 -9.90448 -0.8217292 0.27313963 -3.0662434 -8.059816 0.9241087 -13.65642 2.6525607 16.406952 3.4498482 3.2921448 3.5856206 -2.364469 8.225015 -10.914799 2.8491108 0.77713567 -7.9485903 5.148645 -1.0971313 5.507299 -8.70207 10.931558 5.2465706 5.867971 -6.1598396 0.24570207 1.3133532 11.142956 1.8854712 -0.8152809 4.2680597 3.442877 17.075901 -9.068701 0.18881075 3.9948812 11.361356 -4.3506837 -5.069825 1.0066012 4.819138 0.7949491 5.6992707 6.487495 7.898912 4.212219 -6.2938995 -1.7408246 -13.9074 5.1958513 0.38198555 -2.684221 7.8249936 13.88393 -9.619514 0.34063694 -15.954461 -5.2611136 4.4374585 7.3468165 -9.324552 7.775157 8.778064 10.816104 19.919285 0.5726513 -2.838008 1.4831753 10.557556 -30.164927 16.84729 21.284481 -3.9246724 16.170485 13.559187 -9.714899 -8.236237 5.9830003 12.735718 -2.1238282 6.440666 1.1279483 19.450253 6.332567 -6.4318776 1.2280179 2.9045296 5.8718777 16.960224 -20.927162 -2.6169646 17.698853 -12.945218 -0.03769262 3.017906 -0.5514107 -17.270678 2.1766696 -4.767862 5.5737233 2.7711546 14.878531 22.424133 -4.6863537 -13.928893 8.669622 -6.5125594 -8.549899 13.966186 -1.1149839 6.3273606 14.380715 -6.966225 10.084414 7.171189 14.154464 0.6315764 4.257729 -1.5900855 1.1824002 22.438711 5.7166557 -9.537884 -10.688126 0.36430836 4.0681744 -7.5089693 -4.068284 10.036885 3.6639628 -5.8032894 0.5944769 5.1878643 8.349383 6.4579377 19.0776 0.7917251 -3.1226 2.0842867 4.6352177 6.5895195 6.720285 5.149504 3.6128755 -5.1294622 0.11200472 4.622238 1.973249 7.971351 -3.9511518 0.5649097 -4.9364643 4.622015 1.4383357 -6.61672 0.8508594 5.5032682 -11.033352 -0.44477865 -1.2230539 -0.14662308 -2.9862895 13.625844 -5.1193027 -5.590776 11.380143 -8.195547 4.935526 -21.713905 1.8063686 -10.986264 -1.6869072 -3.98336 6.2798634 8.549059 5.749213 -3.307878 -8.989946 5.5552692 0.36767092 16.074963 -3.6453962 -11.986739 -5.9014125 -2.059283 -0.59012735 4.169865 -5.72048 4.042092 5.00233 -2.5147882 0.49203905 -3.4845564 14.169892 8.654451 4.5813894 0.93487567 1.0520072 5.2844157 -5.097346 10.432238 -7.281841 -10.14893 -7.0758734 6.8334923 -7.1549478 -2.7239187 -7.2182126 10.126787 1.2860408 6.716837 -5.709651 11.178948 -4.820288 -7.031235 -1.1323229 3.3576 1.6977999 3.928716 18.838238 -1.6184002 -4.277321 9.813714 -6.0125265 -4.7739644 2.9411845 -7.5136757 1.6094999 11.054234 7.4571676 4.309376 -7.4723053 7.984237 6.5262365 9.719367 3.8013809 8.6962185 -4.69347 8.990017 -6.6534715 -1.4532747 5.1645656 3.2786477 5.6115923	2-arachidonoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 20:4 in which the acyl group is specified as arachidonoyl and is located at position 2. It derives from an arachidonic acid.
124202351	5.8245606 5.8579655 1.056227 -6.814577 -5.9849315 -6.1368723 -6.845309 0.099256024 -3.726191 7.50546 12.312526 -6.8171134 5.3879347 7.50101 4.192144 -4.5717306 9.232275 -1.7753644 -12.055656 4.4870872 -0.8191521 -8.501658 -4.0279303 -7.5498 -8.054265 1.105718 6.467966 15.694105 -3.101233 -8.123089 -1.0047803 0.83705926 -1.0431912 4.931908 12.509781 4.389164 1.9970561 3.0333486 1.3338529 2.2562263 -0.04619505 1.1485813 4.421798 -4.476472 -0.98947686 3.09261 -0.47571826 -1.3207271 -0.81073767 0.8156923 7.2386785 -1.3867406 0.13769089 3.2746873 0.89925563 2.2524383 -3.0942693 4.3509016 0.79484147 -2.970072 4.350589 -2.2972953 -1.3732941 8.803616 -3.0588229 1.8803353 2.1829538 3.0849786 3.7846768 -6.8969917 4.789932 1.8907772 -10.190717 -2.1919482 -2.100382 -3.7100534 -7.716972 9.31011 5.7483335 5.206649 -3.7827609 -2.3966486 -0.6967172 8.198658 1.3438076 -2.7545264 -4.406502 -4.3011794 8.416929 -3.4593635 1.0590231 -0.94137514 3.6241493 2.910376 -1.0638592 1.871079 1.2349072 0.28068867 -4.4651403 0.042369425 5.1326456 -6.90927 -6.2757516 -1.1072693 0.8593104 4.7704344 -2.873202 -2.750527 2.088013 3.72814 -3.1289477 3.2936754 -6.8146772 -7.587012 4.5117188 -5.9306803 -3.3188124 5.4454594 3.94786 10.083006 5.8268414 -0.62830144 3.8260736 -1.2892789 5.50255 -11.81456 8.121348 4.561621 -3.4298627 6.0117397 1.1505284 -1.3826056 -10.649252 3.8479497 8.231764 0.58041143 1.2506154 -1.466567 13.740337 9.092779 -2.5759509 1.0526894 0.44725183 4.54998 6.552869 -15.4376335 -7.6632996 6.584399 -4.112947 -2.2288926 -4.556888 -0.6952252 -9.373786 4.8783355 5.5780077 -3.6127079 1.1384174 6.863545 9.983459 -6.0448284 -7.492256 5.259527 -0.20455222 -4.530668 0.75271297 1.3626977 6.827691 8.804573 -5.6920967 -0.991282 0.512802 10.369076 0.29360598 3.4913723 -4.3911877 -0.34764034 6.4182353 6.0889406 -2.49375 -0.20467575 0.5748937 -1.6379366 -9.974258 -1.1726497 1.4828019 -0.61224383 -7.820194 0.9737379 -1.6212234 -0.21231355 6.146606 7.0126486 4.5094013 -3.508365 5.3330393 4.7057204 10.301296 -3.841218 4.5060167 3.5334735 3.0092032 2.1140075 1.6393653 5.5415883 -1.6094512 -1.6578939 4.508385 -4.671624 5.628923 0.1615493 -0.47871184 4.0642786 2.750879 -4.405424 5.753941 -1.561431 0.67513394 -3.9554267 2.8550024 1.1233776 2.1485565 2.9842184 -6.775872 2.7935777 -4.6976314 1.4540269 -1.1313267 2.621004 1.5976593 4.0345035 0.95504224 4.3629837 1.4554249 -4.2117667 -0.1848076 -3.1586921 -0.7802561 -3.7297075 -5.8556533 -8.109047 -3.5648751 0.3056907 -2.5233068 -1.1977618 -1.4177011 2.457572 -2.964176 2.3903298 -4.4651566 1.6759826 2.746868 2.3435676 -1.3432732 1.4089072 0.8497917 -1.0983375 5.462751 -2.127705 -1.337682 -3.7398355 -2.796694 -4.822604 -5.7952385 -1.019824 -4.8827825 3.852464 6.9246836 1.2754611 3.6050026 -2.5008218 -2.2907896 -2.5281339 0.9337059 6.0001163 -1.4036338 3.384215 -0.93033826 5.155183 1.234004 -1.9107908 -10.687396 5.8068857 -2.0555873 0.29760626 1.0088296 -1.2204177 -3.0497396 0.8061712 6.2178416 6.2682657 3.936854 0.3357188 5.376077 1.773092 -2.948396 -7.7844186 0.9392419 1.3578058 4.2370486 4.829334	(4S)-4,16-dihydroxyretinoic acid is a retinoid that is all-trans-retinoic acid which has been hydroxylated at the 4-pro-S position and at the 16 position. It is a retinoid, a monocarboxylic acid, a primary alcohol and a secondary allylic alcohol. It derives from an all-trans-4-hydroxyretinoic acid. It is a conjugate acid of a (4S)-4,16-dihydroxyretinoate.
6579	0.585506 1.5199766 -0.48543045 -1.6065475 -1.1840527 -1.1391739 -1.6658548 1.4242553 -1.7261128 2.4154582 1.3594004 -1.1733431 1.3851831 -0.47920352 -0.71940583 -1.5017853 2.0779245 -1.1219003 -2.5011322 0.98560923 -0.82134604 -0.7502142 -1.0108653 -1.6089193 -1.2402748 -0.6995292 0.85676146 1.835542 -1.1487501 -1.3078253 -0.52400744 -0.30652627 -0.45785916 1.6778228 1.9700923 0.29604262 -0.5110605 1.4168333 0.7037922 1.4594716 -0.73808575 -0.26476276 0.14203647 -0.18032709 -1.4193875 -0.5137918 -0.7409813 -0.23912291 -1.180087 0.59147465 1.4080139 -0.02974543 0.6668591 1.2054143 0.17931536 1.0572052 -0.17340244 0.2991273 -0.19895104 -0.5984556 0.28556368 0.07667721 -0.10540162 1.6316581 -0.7697707 1.4651268 0.9938312 0.055900246 1.102526 -0.218673 1.8517997 1.4943923 -2.1969163 0.0069410354 -0.84317905 -0.27661833 -1.8575164 0.48388657 1.206007 2.4827967 -1.6769917 -0.8561762 -1.0340387 1.9208852 1.4086661 -0.5765285 -1.1799476 0.15551078 0.8747258 -0.0057123676 -1.4583507 1.293459 -0.07948091 1.8303934 -0.88404596 -0.7733082 0.026820056 -1.4265462 -0.7236135 0.20596112 2.0290582 -0.43019095 -1.1532528 -0.59773767 -1.0183287 0.037823007 0.0052476376 -0.91721094 0.30822647 0.6210086 -0.22318631 -0.6108028 -1.904925 0.1757547 -0.14034748 -0.5468164 0.087409794 0.2051138 0.6905338 1.2089638 0.34825137 -0.61120194 0.11394746 -0.3261233 -0.016393479 -1.5923784 1.1080325 0.55269164 -0.25925362 -0.13530964 1.2383018 -1.6723713 -1.9556816 1.1836021 1.0679893 -0.6737986 -0.4412596 0.18226352 2.7766395 0.72818 -0.031333447 -1.1553048 0.32924774 1.1999495 1.5562894 -2.039145 -0.9572116 1.848656 -2.2273421 0.23921454 -0.5072374 0.09784895 -1.2944832 0.8393844 1.3311946 -0.4060946 0.09662172 1.895906 1.770561 -0.9841554 -1.4744701 0.6540491 0.5670664 -1.3014417 0.3476218 -0.43781877 1.3815312 1.4526799 -0.542761 -0.12414969 -1.453429 0.6802154 0.2152535 -0.6478766 0.7667568 -0.7130391 1.8013119 0.35243946 -0.03236392 -0.9489614 1.0962527 -0.55439174 -0.6459772 0.015353277 1.7397535 -0.40997368 -2.9283566 -0.76944077 0.7798841 0.47969753 3.0167964 1.4075311 0.5129326 -0.58112556 -0.9810231 1.2797241 2.4258118 0.29449904 1.5333698 0.4440535 -1.4814667 -0.855482 0.79011106 1.0327739 -1.4183726 -1.3603473 0.7571454 -0.043116644 1.2037951 0.869105 0.106541045 1.32059 0.22146007 -1.0790343 1.656532 -0.41878635 -0.2953191 -1.3294038 1.3037809 0.5960117 0.4230283 1.8347764 -1.2312858 1.4342538 -2.921187 1.4596976 -0.8414916 -0.60339653 -1.735316 0.8193728 -0.5248926 0.12995487 -0.16100776 -1.4230624 0.7259639 0.9680953 1.6803026 -1.193524 -0.1140798 -1.3125837 0.87565553 0.9800285 0.5201254 -1.073189 -0.7607762 -0.6144738 -0.0844924 0.21871085 -0.46785492 0.8143927 1.1313065 0.26249933 -0.6501895 0.56890476 0.9099652 1.0981396 1.8000935 -1.5952489 0.23801212 -1.1356932 -0.03192111 -1.0119717 -0.972444 -1.8143817 -0.5762704 0.7088103 1.3860692 1.3379433 1.0550109 -0.14650868 -2.1231656 0.20669813 1.1066288 0.86123115 -0.7704796 -0.75405455 0.5172598 1.7829707 0.26726937 -0.834579 -2.3906443 -0.45494267 -0.9651452 -0.48060712 -0.21448958 -0.78791136 -0.44300234 -0.58696663 0.50393534 -0.39162037 1.48969 -0.32596278 0.8660785 0.8724038 0.18165292 -0.631383 0.9711777 0.62168133 -0.019361056 1.6934539	Acrylamide is a member of the class of acrylamides that results from the formal condensation of acrylic acid with ammonia. It has a role as a carcinogenic agent, a neurotoxin, a mutagen, an alkylating agent and a Maillard reaction product. It is a N-acylammonia, a primary carboxamide and a member of acrylamides. It derives from an acrylic acid.
21630094	6.645321 15.2939205 6.2947316 -4.6132727 -6.350919 -32.218117 -4.2290635 -3.9235907 23.732967 16.222174 9.598644 -16.025414 -19.133345 29.153639 12.787536 -0.35862088 27.586037 -15.312786 -46.237926 22.968515 -12.577263 -38.524673 -27.696411 -4.5824556 -26.940937 8.070253 0.6175997 28.154978 2.6862292 -17.432978 7.636689 0.81711626 1.2518713 20.011738 42.02725 -2.7398322 -8.864693 22.198275 -5.395985 -0.71923953 -27.187399 11.189189 19.087193 -2.3266451 -6.088357 -2.140666 -0.26938137 8.505567 -5.5656343 36.127144 18.202488 -15.282138 18.768578 -0.38774696 24.057108 15.528569 -7.022088 27.08561 -6.807673 -2.012103 16.534187 -21.9058 -4.7738433 28.45737 -14.326458 -7.233414 7.3423033 9.846539 1.536205 -17.999517 -8.655872 6.642631 -23.40122 4.7638445 9.489023 -14.336132 -23.77366 34.39162 2.872506 11.040572 -17.96471 -13.245837 -7.322432 15.153027 10.380139 -9.808887 16.60649 -4.5819645 25.606007 -10.218131 5.0857916 -3.998298 -7.307926 6.3446217 -3.5433297 0.9663483 11.0219755 9.800015 -8.088174 -10.366253 14.853415 -16.300167 -26.027918 2.0527892 21.872477 16.052826 -9.271504 -13.204617 -2.6320336 18.515682 -20.855719 17.442787 11.565726 -4.745704 33.763832 -20.872759 -6.63359 3.892859 24.027884 21.724337 18.319548 10.921763 -22.326996 -9.012342 21.184015 -45.672512 33.75694 14.640797 -23.319756 21.686829 -1.4493163 6.347395 -30.51523 24.167175 44.222946 15.112896 13.522065 -1.9065701 34.12804 30.330208 -20.370378 1.796457 8.329341 10.136674 32.570297 -19.387276 -22.377325 28.911135 -22.751633 3.1590235 5.5722723 3.8701556 -21.141125 8.7859 6.897334 9.190342 31.81348 21.304474 39.011948 -13.02399 -31.593225 5.112916 -18.272505 -5.1781664 -9.481564 -1.1239822 53.95373 13.9872465 -22.607569 -5.5254107 17.211721 25.655582 9.512022 -2.6926866 -8.307772 -0.7787498 13.921209 24.531343 -7.73272 1.9108335 -24.138088 8.804182 -26.350924 -0.8705289 9.972384 -5.919979 -2.3097894 -10.105286 5.3852534 -1.3228847 20.83004 14.908636 9.193404 0.8007165 8.581397 11.515295 13.023275 -0.9228166 5.718865 7.175898 5.414271 3.7042022 15.87859 31.831396 13.363377 4.988814 5.0430956 0.055206086 3.410788 20.356146 5.0214415 -6.7244334 -23.429749 -16.443275 -3.795226 14.130838 -0.39289254 -3.12659 8.518681 -4.601653 5.093916 -10.088027 -7.470089 12.127875 -3.9656262 -28.456282 -18.665203 8.056557 12.057647 14.521285 -0.09131643 3.638482 11.03175 -2.8105538 -1.2572457 6.044687 21.808928 -0.18780026 -23.92321 -24.0678 -13.056598 -3.1589327 -10.395185 1.7023494 4.9996076 0.7286956 -0.07921149 -1.0655031 -8.73319 -12.399373 5.5283365 6.900045 -13.665064 9.118301 12.089926 25.881502 5.4411592 -28.34832 -5.504664 5.8939023 -24.698648 -4.4284015 -3.8906279 -1.1094935 -1.7095387 -14.050182 14.311092 4.4901614 19.816223 -6.347066 2.3717413 -0.5974078 -4.487213 16.435421 31.179913 19.990852 -5.4716115 -6.905696 5.1972146 0.92201555 -12.709348 -11.052598 0.89264303 0.8925156 11.837132 -20.810246 -25.120249 -7.932358 29.964104 11.369736 12.67915 -10.492782 44.82193 4.692043 -1.0187864 -38.13836 -1.826032 -12.24841 14.869903 14.988571	Cauloside D is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin.
11954129	-1.6997558 1.8433073 -1.5574281 -2.218843 1.4324155 -6.0344696 -5.563471 2.7601929 -0.86267024 0.30884758 6.4756994 -6.7425694 -0.6033031 8.335459 5.730963 -0.61159784 4.4296036 0.016906932 -9.265014 3.7886426 -4.1424017 -4.7781773 1.289585 -4.6903076 2.6880016 0.16217536 -1.3154485 5.3832917 -1.7124697 -1.9767035 -1.7128991 -1.9294264 4.9220934 3.1279979 -0.6902914 3.4313488 1.1214203 2.3857522 1.4702077 -1.430083 -1.704663 -0.017583847 -0.14903833 -6.261353 2.32596 -0.9409527 6.9397855 -3.5925457 1.3374197 5.888053 3.6617453 0.12083087 3.545564 3.3865776 -1.1270537 2.3928933 -5.9903235 -3.61683 -3.023774 -0.4534536 -2.313682 -1.0656555 -0.98519456 1.0565015 -1.0195932 -0.22209188 0.58056664 2.43351 -1.8125418 3.1961737 2.9053416 0.05670241 0.111733176 0.15703028 -2.3361342 -3.4036522 -4.0863833 8.126829 7.029522 6.0679765 2.2938936 -3.5280294 -0.16920337 -0.5711039 0.25480622 -0.26785868 -0.422878 -0.9176619 7.128001 -1.8969148 -0.17809519 -5.929057 -1.1711382 0.4240923 1.6654187 0.85319215 -0.7637729 1.3392895 -5.6500497 0.89652497 -0.22179335 -5.354823 -5.9922795 -1.5455302 3.8566422 1.0390921 0.18501084 -2.7266054 2.333278 -1.717268 -3.63317 -1.8525114 -1.9153342 -0.55938077 6.0433784 -3.9910073 1.5914214 -0.7915527 0.9190561 6.5268264 3.8256953 -0.99008006 -4.8911443 -2.3359835 6.3041086 -4.478035 2.8516946 4.2333407 -2.9754765 1.0559947 2.174381 0.4504657 -6.207148 1.037546 7.8579874 4.540553 -2.385775 -4.5962925 1.9584817 5.3536444 -2.3872466 -2.0008442 -0.54481864 3.9941032 7.6203723 -5.337587 -0.95783633 0.9100432 -5.8978796 -0.15336512 7.179676 -2.6397362 -10.00116 2.152952 -2.2823606 1.3267803 4.8317003 0.26167008 -1.5619143 -6.5454345 -0.23826665 -0.57359886 -1.840106 -3.5039973 6.890422 -2.6304517 8.712061 3.3489661 -2.2555404 -3.586758 -1.0984606 1.4863371 5.7967 -2.4965808 2.1050324 -1.3610829 3.055831 -1.4971844 -3.3161204 2.4831028 4.285959 -1.3480593 -6.4376755 -2.7346137 3.4412963 -0.5668541 -5.593006 2.7307212 -1.1372123 0.6650197 6.4445505 -1.4488951 -0.83878464 0.3017915 -6.0187078 -1.647037 3.5197246 -2.000059 -2.7703848 -2.6064925 2.2640188 -7.3933873 2.1455047 1.9098037 -1.212386 -0.40145752 -1.6077098 -1.6627928 4.0758867 0.87892646 -2.9798062 5.6543875 0.88363874 -0.094675094 3.7651463 1.1482565 -1.2240734 2.558058 -2.7777538 -2.6473975 2.2610283 -7.3830442 -4.716742 -3.8121464 -3.9662025 -0.7074549 6.0004296 -4.0793324 2.1461813 -4.1384263 4.0102105 7.8110156 3.2451296 -1.2766674 -3.863002 -0.3295107 -0.80538654 1.9662256 -0.80772316 -0.6884617 1.5368463 -5.5663977 -3.655052 0.8221182 0.4083751 -1.3994538 3.2619252 0.30410147 -3.9861057 0.7571672 1.1149526 4.805589 3.1483204 -0.35981193 -3.7739801 -1.2297965 2.7024364 -2.5434837 1.3151723 -6.97129 0.68330747 -3.006638 -3.8286023 5.0587635 -6.7687626 -0.50831974 -1.920394 0.09760971 1.0401505 4.722875 3.430608 -3.1894436 -0.07524863 8.8530855 8.827496 -3.1251194 2.9294693 5.6377306 0.081530094 -0.62941945 -7.0873585 -5.7651567 -3.2183995 5.3806896 3.3437383 -2.386383 3.1486511 -0.2647528 5.3932076 0.47479373 0.85322356 1.7060081 4.164234 -2.5350325 2.922782 -1.9402456 2.2007885 -0.5528862 1.1447703 1.9849193	8-chloro-2,7-dibenzofurandiol is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a chloro group at position 8 and hydroxy groups at position 2 and 7. It is a member of dibenzofurans, an organochlorine compound and a polyphenol. It derives from a hydride of a dibenzofuran.
54587064	4.760172 7.4046693 -1.2777573 -4.0730424 -6.868417 -14.762421 -5.635233 -1.5716287 4.214309 11.972466 6.637519 -10.900233 -3.9222844 15.216814 4.943788 -0.8737974 11.537979 -6.7135267 -19.767 11.742225 -11.59512 -16.438002 -14.604483 -5.2549233 -15.625981 4.33132 2.221916 21.588272 -0.8308148 -11.012006 2.033633 -0.017731905 -2.7531369 11.474559 22.016525 -0.80132616 -2.7365925 8.61552 -5.7215433 2.7619858 -9.457392 3.880705 11.3705015 -0.6262537 -5.5224547 -5.9018607 2.8984 0.15806603 -2.7167194 14.017355 11.613498 -7.0819445 9.701183 -0.6059376 10.00256 6.2128882 -1.1455765 9.987862 -2.3136854 -0.6506457 6.7824235 -12.490143 -1.7267565 17.608355 -7.7649713 -0.58537817 5.1953235 6.3838725 4.916299 -7.9258223 -5.5791535 7.5997987 -14.294593 -0.13991357 2.861227 -8.766911 -12.787439 15.776263 3.7214048 7.7374783 -9.839803 -3.151275 -2.4575307 10.86353 6.169349 -9.581117 7.968052 -5.7164803 17.545364 -5.973301 1.0598551 -1.0444851 -2.7586546 4.6076922 -3.766024 3.9585364 2.9620605 3.0049632 -3.6187701 -4.3248672 6.579335 -10.240397 -13.125896 0.42854905 8.814376 6.9429584 -8.369232 -8.42325 -5.2885957 10.43388 -10.559857 5.099431 1.5716473 -0.9253353 10.248457 -9.447925 -1.222579 2.9101467 10.8903055 11.931593 7.390709 4.240909 -6.2331333 -2.6555505 8.246693 -21.926382 19.495485 8.792011 -10.584354 9.752837 6.743939 1.1664755 -17.088942 9.415573 17.109272 2.9727306 5.8231287 1.8262525 16.599707 12.88018 -10.063441 2.2977433 1.4068896 7.0481462 10.473491 -11.906033 -8.939826 12.24572 -11.887975 1.7658534 -2.6614637 -0.7710142 -13.033248 7.3410606 6.6190534 -2.489594 12.145502 9.863556 15.710359 -7.724913 -15.745103 4.4574327 -7.298346 -4.882121 -8.592213 -3.8891227 20.197449 7.391096 -9.623984 -2.705674 2.8728585 11.312166 2.243482 3.7516158 -5.5742083 -3.7506058 4.9321866 14.458743 -4.5785646 -2.3034003 -5.5368567 6.2184668 -10.976181 -1.3428693 7.372296 -2.127652 -4.4248457 -1.9153135 4.1628523 5.1198792 10.696291 11.764066 5.5448246 -5.0113826 3.729018 3.4176304 9.22796 0.6462457 4.827638 6.356939 4.1938467 1.1083205 10.173697 16.052355 5.352335 4.2403564 3.6068528 -1.0546043 3.0363896 9.316541 2.069264 -3.53931 -9.256908 -8.808203 0.19295423 6.6667266 0.23818775 -2.974557 1.9121997 -1.093941 4.566779 -5.4141035 -4.3980584 4.5837173 -4.1673093 -10.6733675 -9.659099 3.3324208 0.3221603 10.252857 0.10339128 1.0232036 5.5666714 -2.976552 4.9195356 3.652725 7.9794884 -0.080607854 -6.536755 -12.070352 -8.607562 -1.444008 -4.0758867 0.40480524 -1.7060672 0.7890665 -1.0277286 1.7864645 -6.3242536 -8.013851 6.097304 3.549938 -4.134834 7.0107274 3.210605 12.495103 6.262446 -11.143231 -1.0578176 4.3084044 -10.488257 -0.18022431 -6.4065447 -2.1521006 -3.806346 -2.6457891 6.9401627 0.10959374 10.881949 -1.4692187 -2.539436 -4.693233 -1.8200446 7.7928905 12.400442 1.9778221 -1.4654092 -1.2346861 0.27662688 -5.076817 -12.519526 -1.8045039 0.35655105 2.2309117 4.4807105 -10.30895 -15.161597 -3.771344 14.4289 6.163131 7.2676687 -2.1712606 18.806192 -1.5597839 -3.7471185 -19.921244 -0.8384397 -4.7601295 4.90925 8.396983	Fruticoside G is a steroid saponin that is 4-methylstigmasta-7,24(28)-diene-21-thioic S-acid attached to an alpha-L-quinovopyranosyloxy group at position 3 (the 3beta,4alpha,5alpha,24Z stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a metabolite and a plant metabolite. It is a deoxyglucose derivative, a monosaccharide derivative, a monothiocarboxylic acid, a steroid acid and a steroid saponin.
2724480	0.3341054 0.73775744 0.05847171 -1.8355571 2.012821 -3.5952265 -0.46100786 0.71190774 -2.0350156 1.412758 2.6629333 -3.6253843 -0.35936055 2.8927877 0.038725376 -1.7994208 -2.0905957 -1.0318329 -6.413536 1.7062658 -2.4508255 -5.1023016 -0.88744205 -1.9852393 -2.3049889 2.4377444 0.4185515 4.222411 -0.6419373 -4.7087774 -0.93543947 -3.8345773 -1.4229403 1.5578938 2.0362747 3.2800145 -1.0091201 5.8799143 0.21936457 4.097835 -2.3432727 -0.9394645 -1.6359318 0.31547326 -4.390185 1.561592 1.8494483 -1.0385464 0.5020581 0.6696956 3.0471609 -0.26337814 3.5952084 -0.5571279 3.4496064 -1.309858 2.3244498 0.5139892 -0.94211245 -2.3672695 1.2574577 -3.6887636 2.8058572 2.360071 -0.54736304 1.2270238 1.7070582 -0.48399454 0.8932783 -2.5046 0.32513165 2.094683 -2.957688 1.2512957 -0.5672569 1.183355 -3.5055246 0.35599998 0.6556748 3.3279474 -1.5868988 -0.7741493 -0.72059673 1.872781 1.1092241 -2.0857155 1.6119437 2.0137007 2.5939257 1.0177457 -2.7136183 0.79377186 1.2927117 -0.2514566 -1.4479584 2.5999045 1.2638986 0.8581213 0.03110364 0.6793847 1.5134225 -0.53444904 -0.38808793 -1.5316981 -3.9819002 -0.094996616 -2.0027966 -1.9474204 1.8235399 3.4344463 -3.6663046 -1.2655327 -4.808962 -0.601603 2.6608176 3.31495 0.84736574 2.230194 0.90152675 1.3353516 3.860978 -1.0183408 -1.9306769 -0.07577559 -0.43060455 -6.963775 4.444174 6.01506 -1.3890862 2.1537302 3.1115994 -1.997128 -2.50341 0.4308731 1.2743088 1.1563599 0.4332389 -0.51381505 6.4509754 -0.0221771 -2.8191538 0.7840725 0.03993298 2.0786812 5.3813543 -4.213572 1.2729564 2.4388711 -1.9077728 0.34967157 1.2188069 -0.6508603 -7.0905995 0.7747038 -1.1764041 2.063194 1.3831136 2.7678804 4.9646387 -0.42015755 -2.7617037 4.027218 -1.0617174 -3.6790183 2.5834754 -2.613364 1.4410735 3.6574738 -0.0578627 2.8576515 2.3265455 4.912953 1.5276232 2.7793021 0.5719707 0.86897385 6.898901 2.203681 -2.4423187 -4.547746 2.256748 0.5903125 -2.991211 -3.5396035 2.77072 0.3806716 -5.525144 2.4940233 0.59783053 2.9468818 5.6475215 5.7831693 -0.26320955 -1.4078299 -0.49962443 0.26943082 0.52253383 2.8100824 1.0121484 -0.3755268 -1.9066882 -0.74468195 0.7057932 0.034307033 2.0062973 -0.028124414 0.9751715 -0.63097364 2.737572 1.5735338 -0.3889432 0.15368602 -0.5088749 -0.58718985 -0.8201519 0.66238695 -1.7403911 0.549175 2.5394113 -1.13855 -0.093711965 2.5841868 -0.9757033 0.8042916 -4.57363 -2.092834 -1.4724813 1.2066331 -0.41785473 0.89059556 3.2850525 2.427195 -1.520124 -2.9279761 3.5148478 0.042192817 3.0875187 -0.8487124 -2.677577 -0.6932516 -0.0077465475 1.1768544 1.1861008 -1.3864352 2.8721488 -0.2971496 -1.6033747 1.5517076 -1.0568994 0.16860497 1.5343208 4.129282 -0.02701912 1.4518517 -0.8389727 -0.32949314 2.9777656 -0.4079049 -0.79166615 -1.6900144 2.7691088 -2.9031427 0.099112734 -2.3790472 2.7730126 2.3109975 1.2563099 -2.44456 3.07493 -0.71620464 -1.7399325 0.35119316 2.7042353 3.5041547 3.0245247 0.9312079 0.5187849 -0.8031188 -0.6577629 -3.4093616 -1.8159066 -0.37668526 -0.673957 0.6998763 2.3085048 0.41861305 2.5270047 -0.3064457 0.7856606 -1.219293 5.13769 2.2269125 2.7945898 -3.1057503 0.51300836 -5.432946 -2.501202 3.5230348 3.006243 2.2763674	(S)-carnitine is the (S)-enantiomer of carnitine. It is a conjugate base of a (S)-carnitinium. It is an enantiomer of a (R)-carnitine.
91828277	9.595768 21.63844 7.351574 -12.649508 8.897944 -26.686516 -5.400874 20.211107 1.1566149 15.073624 19.530924 -20.116674 -2.10661 4.3253956 3.8964062 -13.31376 2.2953465 3.0347273 -36.035324 10.812614 -25.823257 -20.89558 -17.364355 -25.768064 -17.971912 13.2865715 4.639329 22.001488 -12.343304 -18.181566 0.02699697 -6.2179775 0.8716602 19.152645 22.694681 12.282534 -0.52025384 28.999685 -2.870257 10.739888 -15.942708 -7.488678 -4.221377 -8.855989 -24.150385 0.83810574 5.788935 2.126919 -4.0505276 12.678399 26.849077 2.0944932 17.364307 13.659475 21.653606 -11.350371 5.2876153 -2.8688545 -8.442084 -13.953353 4.5056047 -20.435652 10.5315895 21.7056 2.8539302 -0.5274059 6.9770155 0.0022192039 6.6526155 0.61463135 -0.088663146 5.346344 -21.991957 12.332675 -3.851071 2.9982457 -17.763685 11.039886 6.781581 6.6810884 -14.265526 -12.249179 -0.7692673 12.006515 4.504641 -3.7487817 16.119383 10.981665 24.437756 -11.744522 -2.148686 4.571351 9.563489 1.5626478 -6.8299084 0.14267492 15.141305 -2.1236286 9.523208 9.663027 13.927744 12.61443 -13.959242 -2.3968883 -9.167915 0.7483469 1.6668768 0.36078554 10.106931 28.101469 -21.888765 -0.21095435 -17.433277 -3.11264 16.734806 -0.94224024 -3.5479693 2.933601 18.494406 19.224907 27.435766 0.46293575 -30.735905 -1.3381894 13.386479 -32.28852 32.446274 23.50074 -1.2201874 23.677929 21.581581 -5.605996 -19.656616 20.943327 28.243427 -0.9922495 11.302209 2.0712178 35.387615 12.753863 -6.511934 -5.6686797 3.8678086 19.980474 34.49952 -32.39125 -7.4715204 33.42014 -26.906239 4.0784097 17.23513 1.3383687 -26.60802 3.7214391 -9.753111 7.7160645 22.279247 27.739939 31.868856 -9.86064 -19.472075 4.1901407 -24.142326 -16.535894 14.928679 -10.769122 30.626245 17.755707 -20.919315 4.704544 9.61579 19.076826 9.669254 -6.8225 -0.5857803 -7.33024 32.87033 13.549423 -8.86939 -17.22723 2.6514792 0.5437429 -10.556478 -2.2880414 16.698254 4.026678 -4.7875643 -2.135402 8.746923 7.2204227 15.868935 22.535315 -1.2912225 -2.7966964 -8.41734 5.57449 2.5280604 1.8086953 0.9494416 -0.699399 -14.466743 -11.850683 13.394849 19.666346 4.5885234 -2.6947181 3.3508875 -2.7003782 13.400559 13.905462 -0.40474668 1.7941502 4.063054 -3.1144166 -1.7466089 9.615893 -10.191911 5.9609385 19.107883 -3.7861965 -5.132128 -3.83006 -11.687075 10.352436 -30.487627 -9.178767 -7.7392592 0.11404193 -4.454303 4.417947 -2.1050062 14.6523485 -9.807561 -10.123716 3.0948985 1.6580604 26.73093 -4.161953 -4.731609 -3.1825829 7.0283427 -2.905623 1.8310826 -9.450093 16.648699 2.261298 4.9105024 -8.281165 -6.724504 4.3491755 18.225143 7.0409045 5.002565 2.228872 -2.4154806 5.806111 9.415658 -24.649374 -9.991294 -6.818402 0.3624574 -12.324968 -2.299025 -7.125851 11.674538 -3.7293606 5.6192346 -2.0647779 15.987927 -8.441577 -3.7258823 2.8792183 14.275697 1.0975585 22.953344 12.720417 -3.9986923 -17.109024 6.3471503 -0.1606154 -1.6615831 -8.53936 -11.180519 -1.3740034 20.316153 -5.4457235 0.87024486 -7.671418 11.946301 -1.2708052 22.524042 2.9181678 18.93149 -7.016462 6.338427 -23.637562 1.102579 8.670418 9.16589 12.022599	(3S)-3-hydroxyicosanoyl-CoA(4-) is a 3-hydroxyicosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxyicoscanoyl-CoA; major species at pH 7.3. It is a 3-hydroxyicosanoyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S)-3-hydroxyicosanoyl-CoA.
52926272	7.9144835 17.643896 4.021139 -12.98978 1.744884 -14.188335 -9.368621 8.988369 -13.910235 10.717728 21.71461 -15.561051 7.187837 -1.2116364 -0.503149 -7.405988 3.5875056 13.714397 -25.610788 4.215967 -8.472619 -5.8650794 0.048334107 -23.303053 -10.490288 12.755258 0.8222279 21.597322 -12.609351 -13.741942 1.1618444 -9.774359 -5.380634 11.444991 23.363367 14.193546 -5.452662 25.304367 -1.8691099 11.49134 -1.7751971 -17.5737 -5.5846705 -8.0797415 -21.924925 3.5724392 -2.0757246 5.79222 -4.743094 10.51943 19.233818 10.250494 13.464001 12.332784 10.45161 -15.053929 -0.28900796 -0.8401137 -1.2697909 -10.1579485 -2.0123718 -22.794037 3.2057278 29.709665 7.5753303 3.696843 3.2915316 -2.7668676 11.649077 -10.209863 4.790434 -1.4717034 -12.826109 9.479085 -4.4786253 5.7405477 -7.7482514 17.387129 6.686222 6.9469776 -12.322698 -1.4137731 3.26382 18.686531 3.9659863 -1.952152 4.985184 5.9978786 26.323877 -16.499214 4.354235 8.357533 15.529105 -4.2778573 -4.1154394 -1.0939562 4.998893 -1.9148873 10.058562 12.193907 13.209641 8.611218 -11.91965 -3.3570385 -18.947565 9.101049 2.841468 1.1302772 8.32542 18.87238 -10.757812 4.660971 -22.261385 -6.026941 1.4237434 3.2204325 -12.012582 10.91569 15.744845 18.659283 27.807688 4.302537 -7.9705853 -0.3158737 15.702968 -37.47243 21.40963 28.979527 -3.513173 19.53256 23.798153 -14.282838 -10.889578 10.0892725 20.43643 -7.297107 8.3604965 4.0465665 28.758753 5.595967 -9.757403 0.8862958 3.0453815 10.063575 25.328535 -34.04669 -9.222136 26.05075 -19.267023 1.0774226 5.013675 -1.0791557 -20.362001 5.273238 -8.14146 8.28512 9.360626 24.015795 32.589985 -5.6606183 -23.123377 7.9620543 -10.695869 -13.839009 18.327333 -0.15805912 13.934851 20.656868 -10.726733 13.82145 7.4862175 18.446453 -1.0525062 3.2654104 -3.9985464 0.46855223 32.455544 8.370798 -19.577377 -19.888727 1.632217 3.6834152 -11.370314 0.657538 17.41644 9.562534 -4.8466554 -1.9543152 11.800154 15.078889 5.5702095 28.03501 0.39722157 -5.2438755 1.6105498 8.077164 8.435954 11.186468 9.448957 3.7315154 -11.817651 0.18010435 7.6809855 4.683461 8.121075 -11.224942 2.2808466 -5.49692 4.251559 0.9355988 -8.833754 1.2570126 11.678649 -18.228699 2.9279559 -3.4790359 -6.00427 -7.079261 21.37771 -7.847494 -9.96552 15.9429455 -12.786481 10.606965 -38.800957 6.477885 -16.578127 -1.4869184 -12.209748 13.743615 7.2541337 8.22853 -8.020597 -12.339732 4.5260835 0.73727405 25.77909 -3.5510304 -14.3906555 -6.8280606 -2.5677567 -3.8772511 6.2907996 -6.594866 5.252844 7.06377 -0.889647 -4.0569477 -7.5916786 21.838388 15.405713 0.88922846 -2.0475712 2.8733835 6.223812 -6.8037643 16.394278 -15.945847 -15.641239 -8.068831 6.8708267 -11.73382 -3.256993 -9.745653 12.519698 0.27373534 9.180588 -10.205804 17.540924 -8.230759 -11.38712 -4.6747456 3.1577446 2.6310277 3.107235 28.610542 -6.188032 -7.6344 16.402275 -8.86006 -10.723718 2.5064502 -9.50812 -0.4115947 19.227848 11.038395 4.736892 -8.873472 14.070081 11.904564 15.697718 2.4087303 13.487094 -3.821695 10.21976 -9.717544 5.8575077 1.7420819 5.826105 8.97475	1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine is a 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine(1-).
11217472	-1.2978851 3.6729784 -1.278373 0.6269067 0.30628535 -3.1913078 -3.7361963 0.6580718 -3.4105027 2.0599234 4.0589037 -2.163788 3.617955 4.0953436 3.8242376 -1.5417322 2.117919 1.3666694 -5.9398546 4.1992087 -2.129729 0.42720157 -0.20006332 -3.2920344 -1.4739002 -1.3634819 -0.5689607 4.2855573 -2.0475736 -3.0641034 -2.7063873 -0.95633703 1.9583455 0.81145936 2.3365092 1.3556731 2.4058995 2.335209 1.1979015 0.2710652 -0.26225853 0.23445404 0.3259887 -1.4957685 -0.6856292 -1.2081939 4.4222493 -2.3680005 -1.0225085 -0.4611361 3.7605753 -0.07530461 1.9624203 1.3276234 -1.4387641 -1.827334 -3.4216833 -3.0437424 -2.4161556 -0.80910766 -1.6516244 1.6445843 -1.0009433 1.4619104 -1.2355897 2.9649377 -2.717579 -0.41809553 -0.101624586 -1.2138598 -0.09370568 2.9203885 -2.0985582 -0.5887476 -1.376447 -0.17486538 -3.760251 3.2585576 3.0505803 6.073663 2.338948 0.26319063 0.8057483 2.3742085 -3.0718265 -0.9593852 0.8591626 -3.038877 2.8661077 -0.8032493 -0.60570264 -2.6431012 0.11609044 -0.107014865 -0.23124084 -0.05503819 -0.48353404 -1.183073 -5.3495502 -0.29916668 -0.44847262 -1.588117 -2.9927244 -1.1301167 2.687269 0.5018157 3.1968303 -3.3334706 0.57471555 1.159679 0.40186062 -2.5712848 -2.6363568 -2.3560817 3.5000484 -2.1688368 2.4939086 0.88298744 1.1063915 4.34697 1.2561152 -1.5789121 -2.3703632 0.21746376 4.9455347 -5.125507 2.4808052 2.7919116 0.9267098 1.9465764 4.239846 -2.5941072 -4.532846 0.22897819 3.454462 1.2934339 -1.0363655 -6.5464573 0.20907699 4.810146 -2.1963432 1.7849582 1.9031403 2.9015286 6.6112685 -3.0345235 -1.5781295 1.0722395 -4.0552444 1.7646533 4.1593 -2.001982 -7.915729 1.2222923 -0.25863028 -0.4093625 0.94942075 -0.51166874 0.8762775 -4.587612 0.5728111 2.1115003 -0.36593026 -1.4182105 3.881387 -2.9313667 4.1600757 2.6490078 -0.79285634 -1.7003382 -2.7735832 -0.047486708 2.5763187 -1.2937386 2.684525 -1.3104849 1.3530469 -1.658164 -1.6818098 -1.098585 5.4610014 -0.99946225 -2.062288 -2.6103613 3.0474494 -1.1525617 -6.7530046 1.5265301 -1.2123214 -0.68078476 6.6250734 0.46049094 -0.29185095 -1.1811746 -2.1130574 1.1783878 4.9367743 -1.1605114 0.655937 -0.6075363 2.6952088 -6.2413588 2.5879006 0.18912075 0.18736023 0.68363297 0.82949054 -2.5607684 4.3964376 2.1340342 -1.6907068 6.9324336 2.2953017 -1.2272935 5.881612 0.16647863 -1.3380849 2.2463222 -0.8469779 -1.1393346 1.6651074 -4.5320697 -2.1299798 -2.5274954 -5.148241 0.7242595 1.9405942 -3.3675654 2.6144218 -0.7617585 0.8325588 5.436544 3.2681034 -0.65960526 -1.4445926 -1.559543 -2.217433 0.23661539 -0.11009283 -0.7680127 1.2080337 -5.039189 -2.071892 -0.7701577 -1.4732847 -1.3404071 0.92476976 0.71970665 -3.1871436 2.9381232 0.5792332 3.8608613 2.779829 0.82473344 -2.7096114 0.38416442 3.0328956 -5.0255494 0.696302 -3.6403213 -0.5887993 -1.2303348 -5.4221787 -0.6180085 -5.157013 -0.5438537 1.1873413 0.6077048 1.4355814 1.7800438 0.43670058 -1.4153633 0.27409956 6.478769 4.5638437 -3.306325 3.891833 5.3562374 0.18113759 -2.9306834 -4.222592 -4.634607 -5.4734464 4.565867 2.4066663 -2.9694433 1.6947831 0.91259325 2.6640985 0.64437044 1.4072549 1.0328565 3.2459617 -1.2676661 2.3143597 0.43287364 0.5795298 1.2514818 1.7310189 1.3188925	3-(2-isocyanovinyl)indole is an isocyanide that is indole which is substituted at position 3 by a 2-isocyanovinyl group. The Z isomer has been isolated from a Pseudomonas species and has antibacterial properties. It is a member of indoles, an isocyanide and an olefinic compound.
442520	0.42315957 5.847322 -3.6169388 -1.7943738 -0.34206346 -6.3411975 -4.5186224 1.9438818 -1.2922093 1.6005747 5.404403 -4.8100114 0.7376762 9.723815 4.2891192 -0.7152052 5.900314 0.64596695 -8.97502 4.1822414 -2.3778589 -4.6911407 -0.4257737 -3.941664 0.49099192 -0.22270423 0.3252449 8.560656 -1.4990762 -2.3664598 -0.5465623 -1.2543023 3.9709272 4.2237296 1.2033694 3.5032837 1.970526 1.5796893 -1.2387091 -2.610926 -1.8487651 2.5880919 2.0792718 -5.8373 0.17135593 -3.924236 7.322139 -4.2915525 1.2224799 4.354288 5.5436783 -0.5374925 3.4865046 3.3491552 -2.024087 2.0765193 -4.9706826 -3.9299963 -3.5901713 -0.58316076 -0.24982527 -1.1508049 -2.7418451 2.5111039 -1.1486893 -0.70530695 0.3865341 4.161329 -1.7121222 2.7156126 1.9344923 0.6689813 -0.8360082 -0.34976685 0.02817066 -3.8112595 -5.5433974 8.426744 6.8354993 6.177706 1.7641592 -3.8087716 1.1014543 0.41089296 -1.1158105 -2.3032496 -0.17286724 -5.4807997 7.7206526 -3.2709546 -1.2195593 -5.349468 -0.8423389 0.7765131 0.009873383 2.9311717 0.51450026 1.504394 -4.912007 -0.4420379 -0.5997043 -8.4381 -6.8678265 -2.0562434 5.1944566 2.1474645 -1.0034461 -4.018457 1.9992892 -1.8957287 -2.9516776 -2.4803617 -2.5562038 -2.1300359 6.5858808 -4.6907644 1.8049328 -1.7073002 1.7362881 6.2141247 3.0856445 0.5188665 -4.581313 -2.236135 8.463136 -7.226233 5.2019005 2.803355 -2.8701036 2.6939583 3.2400076 1.0631866 -7.6148133 0.4784147 9.228779 4.7001085 -1.1873276 -2.9975076 1.494659 8.14511 -2.443896 -1.3972657 -1.6435658 5.2332144 7.9388747 -4.984848 -2.1514678 0.86415166 -6.510787 1.3338547 7.7326894 -4.1501174 -13.810656 2.9084914 -2.192393 -0.122315496 4.826809 0.10463953 -1.3025028 -8.371876 -2.7966807 1.1938277 -2.129769 -3.3351789 4.661043 -2.0852132 9.949798 4.7750936 -2.8023717 -5.9791093 -2.4697454 0.7942367 5.986729 -1.6923252 0.7501142 -2.4655762 2.7968452 1.1674569 -3.3924923 3.8015275 4.408899 -0.94428855 -8.198732 -3.0429978 2.6332479 -1.3907894 -5.373605 2.2300055 -0.14579529 0.8722919 3.6433687 -0.8151924 0.7074245 -0.67289007 -6.180407 -1.350582 4.4069657 -2.4190001 -0.91373694 -0.15379804 1.9251839 -8.756094 2.4577055 4.347012 0.70013624 0.64278936 -0.6159372 -2.831404 5.289421 1.8647714 -0.41719174 6.14276 0.52910185 -1.8997129 3.2700346 0.6186251 -0.037282728 2.651074 -0.89560956 -3.290107 2.966412 -8.114794 -4.525317 -1.0154251 -5.306984 -2.316474 5.435376 -2.7748165 1.4474033 -3.583398 4.668644 7.2078247 4.1820765 -0.92217237 -3.1402676 -0.83168864 -3.231159 0.13517731 0.59973085 -4.038861 -0.55614364 -6.4823046 -6.296889 -0.033539027 0.46092182 -2.1148894 2.4317977 0.06442245 -2.321781 0.17857619 1.8229445 7.0668993 2.4596786 -0.078939006 -3.1728008 -0.085520364 4.4266524 -5.2576513 0.10432006 -4.5184245 -1.6807731 -4.3498206 -5.029971 2.4773886 -7.293004 0.22698838 -0.16526759 0.4380662 0.52761775 4.6146803 3.5130446 -2.2855434 1.6491491 8.5727 7.253895 -3.0439825 4.2001166 5.2043233 0.8917118 -0.98060447 -10.650993 -6.161164 -5.591639 6.870548 4.878067 -5.492701 1.7212067 -0.5466329 7.8584676 0.7913532 -0.031778857 0.5650316 7.252291 -1.1745576 1.3634107 -5.8770313 3.437646 -2.0444288 0.7694795 4.81446	Strobopinin is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7 and a methyl group at position 6 respectively. It has a role as a plant metabolite. It derives from a (2S)-flavanone.
118987290	-0.4029231 5.126598 1.8226557 -7.9534717 0.47960517 -6.9179177 -1.1991031 4.0651703 -4.6849604 3.2170384 5.406159 -9.039576 -0.48840648 -1.9269595 -0.9533191 -3.969725 -1.3623955 -0.50702024 -8.097803 2.3003259 -7.3501625 -6.7412434 -2.9976287 -10.047701 -2.9224598 4.5838637 3.760492 5.7290816 -4.2197666 -7.606476 0.8277462 -4.2696986 -0.68105364 6.6809793 5.4765606 6.3645625 -2.9498875 8.453298 -1.6721579 7.340761 -2.842783 -4.32777 -0.75051564 -2.019816 -8.48548 0.7168774 -0.8254878 4.0369444 -1.0764154 8.734607 5.328614 2.3805046 3.3118017 4.6605897 6.1274233 -3.0747778 4.037115 2.0535843 -0.33643275 -3.019943 -0.778303 -7.346706 6.5887475 8.554007 -0.6643449 2.6046765 3.2905383 -0.78619146 0.79865074 0.012504749 1.0769415 1.8239596 -6.4674683 3.076721 -3.7087424 -0.0430952 -3.7909331 3.8391657 1.1630583 2.3533425 -8.217847 -3.271369 -0.99564046 5.792605 3.7719371 -3.9600065 2.529151 3.6505423 10.05811 -1.4022926 0.24710274 1.8465168 1.9913237 2.0154133 0.9672306 1.9685477 0.68597996 -0.10851506 0.32895806 4.123397 3.9172223 3.437427 -5.853509 -3.4158452 -3.5622983 0.4829802 -3.093331 3.1533573 0.7997745 7.599906 -6.417882 -1.1189157 -6.9777427 -1.3363438 2.5544684 -3.9544685 -0.9086254 5.658579 3.8243093 8.809179 6.4159703 3.8567517 -6.0147753 -0.707747 2.4139793 -8.448243 9.016053 10.618258 -2.8437157 4.220901 9.107174 -0.26476282 -6.860797 6.5774183 6.792611 -2.1223133 -0.803194 0.46465847 15.477972 -0.10036057 -4.7177997 -1.2092632 1.6578832 6.69152 9.900251 -12.993204 -3.2497797 7.3463497 -6.899907 2.1661859 1.9312024 -0.34444636 -6.963206 4.623926 -1.3346472 0.94495016 7.7363667 6.9105487 11.164478 -1.6741573 -10.004923 0.53780204 -5.081373 -7.278329 4.755725 -1.9754627 8.782905 5.2679343 -5.4348946 4.3753715 1.8116735 8.506615 0.9014396 0.52705216 -2.436642 -2.1098921 13.866601 10.5371895 -11.361809 -13.587227 2.5397277 -1.4716885 -6.016897 4.1787653 6.1861086 4.0968733 -0.8040917 0.6387882 5.040652 6.250785 4.459157 9.489872 -0.7422603 -1.6243181 -0.3462872 1.960043 2.237043 4.3021197 2.8271544 -0.3506573 -4.682687 -1.4780761 3.202679 5.7315016 0.7736761 -4.2631903 1.6008818 1.330317 2.1312609 2.892195 -0.5745457 -0.33072358 1.8082694 -5.1695523 0.8412622 2.6472073 -6.5173182 -0.8426897 6.519502 -2.0613158 -1.6377369 5.059401 -4.8831434 5.1311803 -12.297443 0.80906737 -4.522151 3.5987864 -5.2983365 5.996872 -0.6605543 1.2831687 -6.294673 -3.4553962 2.8578088 0.009952366 6.603768 0.74732125 -4.4184275 0.38708526 1.5469242 -0.15960643 1.6008005 -2.5459945 5.16147 -0.015174001 0.31123462 -2.8622372 -4.684749 4.240837 7.2169514 2.1340253 0.54223305 4.4312186 -0.8436035 -3.2983806 6.3610344 -4.9236565 -2.475127 -1.3347085 2.4408662 -5.860877 -1.4855965 -2.3596468 3.5073216 1.9349279 3.88452 -0.3207414 7.856664 -4.388645 -2.1400616 -2.176211 1.4870973 2.9274757 6.866818 5.104251 -2.5806682 -2.2780683 3.1221075 -1.0437403 -5.8704805 0.6894479 0.18284628 0.70533204 9.77649 0.27625054 0.09385964 0.16315526 6.64972 2.4696922 9.027723 0.063435204 7.4249067 -4.0167294 -0.09933956 -9.511067 0.90866244 0.48661688 5.431788 4.267492	N(2)-acetyl-N(6)-(1,4-dihydroxynonan-3-yl)-L-lysine is an L-lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with acetic acid and the epsilon-amino nitrogen carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with N(2)-acetyl-L-lysine, the epsilon amino group of lysine reacting with the double bond function of HNE via formation of a Michael adduct.
65237	0.22278868 5.7189565 -3.2696185 -3.0292952 1.619626 -3.6657581 -6.62712 4.8929834 -1.7884109 3.5336554 5.1432147 -7.1890907 1.6021543 9.743904 2.9930987 -3.4803174 1.1819305 0.26277974 -8.832843 2.0136464 -4.0422025 -1.719374 -0.6025448 -3.9676206 -0.8753412 -0.28099254 -1.8391045 6.161523 -1.5543102 -4.3259974 0.58853304 1.3054606 2.3662953 3.6044905 1.0246152 3.537188 1.8207302 1.8651403 1.4456311 -1.6480157 0.11047158 2.9634068 0.7144821 -3.9793003 -2.5312755 -1.6604673 7.520236 -2.6386592 0.58332807 2.956469 5.324331 -0.49388036 2.1662629 3.926587 -0.5476397 -1.8508475 -2.239242 -5.110906 -3.882361 0.41857052 -1.2637398 -0.42781097 0.057876453 -0.15919074 -3.2067332 0.22883007 -1.2069347 1.9816852 -1.559556 1.8447058 0.5998323 -0.13165507 -3.0729482 -0.7742382 -1.9558203 0.7390994 -3.7048438 4.489046 6.402712 4.838337 1.7508656 -2.852676 2.7790563 0.25676966 -2.617701 0.7058987 0.5973543 -0.6768661 4.408162 -4.3096175 -2.6635969 -5.505119 0.17811349 -0.13397822 1.4048209 1.2836004 -0.15005685 0.86805403 -4.192911 1.5941287 -4.0867248 -4.5395293 -3.8927321 -0.33618098 2.487213 0.03449759 1.0444423 -2.89632 1.8023553 2.091412 -3.5863388 -2.0298598 -4.6547694 -4.3264666 6.405413 -2.4891012 4.8470283 1.7238249 1.6956378 5.1038113 2.5977297 -1.2972069 -5.3173404 -2.5119863 6.7691464 -4.0500813 6.6908035 3.8550446 -0.10137308 2.659145 3.7975757 1.4594593 -6.9586763 0.2042918 5.651768 2.6692438 -1.4854366 -3.2792654 2.3780885 6.2889524 -1.9544567 -2.084351 -1.8644032 4.376845 6.85552 -4.1073008 -2.600012 3.1205006 -7.6050205 0.62325513 6.839614 -3.8362415 -11.295783 1.4507129 -2.2114034 -1.4163716 2.3788044 1.2744669 -0.18310112 -6.7960777 1.5350354 -1.3823617 -5.700036 -2.6623309 4.4784374 -3.3643346 7.0963726 4.3032475 -1.0782983 -2.507178 -0.17369142 -3.2306662 5.6412716 -1.4796761 3.0151882 -3.1272998 3.3190181 -0.94370013 -1.9960159 0.9009272 5.6831293 -0.47200972 -1.5253613 -1.6175076 3.6473708 0.29164696 -5.924595 2.1484392 -2.0268524 -1.230447 7.309038 -2.6768541 -2.266127 -2.6294265 -3.906465 -3.102604 -1.4406004 -2.2655907 -0.34834 -1.9420589 1.9042182 -7.293647 1.2086868 3.085246 -0.2478446 3.080625 0.20878766 -3.0868402 8.161109 2.4809618 -0.945379 7.0747385 2.5298524 5.766448 3.3464336 3.5909429 -0.31806368 4.1813107 -1.5849369 -2.8923848 1.8371375 -11.323942 -6.9240394 -2.5675957 -6.2383018 0.1299003 6.5329204 -3.7337644 3.1067722 -4.1620483 1.2232969 8.541632 1.308397 -4.3197513 -2.436734 0.4871746 -0.83165133 0.9445174 3.9085689 -0.656687 1.2016213 -5.182018 -2.7739656 -0.107751496 -1.3719105 -1.6529645 3.421066 0.8042309 -3.5298054 1.4099816 1.0054703 4.5412245 5.256825 -1.254766 -3.8161077 0.85492045 1.7755243 -2.412184 0.5596012 -6.7593017 -1.5043879 -1.3798684 -6.0482874 5.255124 -5.46112 0.76415586 -2.762427 -0.13574907 -0.65301955 4.5743737 1.8761587 0.13245112 1.4285523 5.0643897 8.363081 -5.670636 4.6438828 4.2146387 0.78609395 -0.02982265 -4.3431945 -6.431149 -1.2316924 6.301819 1.7539089 -2.5944657 3.375516 -1.4150429 2.5838223 -1.5712912 0.3765198 1.3196646 4.6085095 -3.5312762 0.0422459 -3.3312712 1.1701336 1.9582484 -1.9124296 1.6718503	Neocuproine is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two methyl substituents at positions 2 and 9. It has a role as a chelator.
91825568	-0.33010933 1.9771796 0.26079357 -4.6815143 1.3353497 -7.5655828 -0.6695906 1.5954841 -3.1734831 1.7635919 3.2827635 -6.4338803 0.46504357 2.5174963 -0.46921152 -3.0305426 -1.4524195 -0.45332858 -9.86303 3.3309796 -4.4433217 -6.4406667 -0.08713646 -4.638675 -3.3290877 1.9246138 0.7584265 8.539375 -2.3709946 -7.278985 -1.0184071 -5.582745 -2.5850945 3.3856416 4.339251 5.0123196 -2.4159944 8.377745 0.77991104 6.975708 -3.7408726 -0.83091486 -2.1515622 -1.1921246 -8.600954 0.6798484 2.0999784 0.1729787 -0.023057196 3.1976962 5.567396 0.8351127 4.306891 0.82378215 4.8958807 -2.2818878 2.6926835 0.16035978 -1.3742596 -3.3300822 1.0750697 -6.087088 4.019432 5.2431574 -2.7717693 3.1912875 3.699993 0.97090614 3.1274161 -2.58915 0.64646846 4.0752563 -6.07805 2.2872884 -1.8704457 0.06073667 -5.9378057 2.1050072 1.2704425 5.718243 -3.9497106 -1.6573477 -2.7189176 4.1322074 3.027086 -3.5728455 1.3532467 3.1306298 5.3930187 -0.027315468 -2.7855124 1.2937431 1.779974 1.5267559 -2.292921 3.3526335 2.2872756 0.29182202 -0.20323756 0.35593098 2.557457 -0.47750294 -1.7175065 -3.0905612 -6.788135 -0.5935546 -3.048727 -3.091807 0.8693758 6.1376224 -5.095685 -1.9348992 -7.6422243 -0.37627092 2.174748 3.7590222 1.4418459 3.9821553 1.7066993 3.1344836 5.4901495 -1.2271485 -2.8738408 -0.93139327 0.18419465 -10.463765 8.906086 10.549495 -1.348838 3.0560837 6.273194 -2.4957395 -5.1684933 2.6510215 3.2599926 0.7488758 -0.19914943 0.57252985 11.819785 0.810803 -4.4519205 0.35889256 -1.1873702 3.1001406 8.410282 -8.759369 0.4311251 4.699956 -3.2668033 0.600488 1.5323305 -1.0366646 -10.047132 1.4482093 -0.8383734 2.4039116 4.013781 5.2774053 8.918474 -1.2948204 -6.653324 4.3741064 -1.8666848 -6.305802 1.6522162 -4.7596836 5.3392267 6.1507573 -2.1450071 3.8164332 3.256432 7.1585016 1.9234238 4.8942246 -0.24297218 0.025176093 11.012547 4.528875 -5.6114283 -8.088376 4.1174045 -0.5112863 -4.658502 -2.580144 4.3180184 1.7011939 -7.899199 3.9442716 2.383283 5.301454 8.892697 10.219051 1.1121999 -2.6833572 -1.1616168 -0.34917206 2.9243903 4.2723265 2.395984 -0.48221007 -5.27135 -0.72782946 1.9392092 2.6848326 1.7280158 -0.16693947 3.1203055 -0.024857534 4.6039844 3.5097086 -1.0546012 -0.51869714 -0.41262043 -1.5463605 -0.16248268 0.62577486 -3.3096306 -0.45200217 5.6712437 -0.25222325 -1.1435175 5.036209 -3.9396253 3.1644409 -8.589268 -0.730969 -3.1628482 3.2397215 -2.6105146 2.350577 5.4854965 3.8206773 -3.95053 -5.038545 5.3642254 1.4618369 6.430427 -1.0466646 -4.438498 -0.9534788 -0.25413576 2.6129293 1.4431938 -1.8298424 3.1345928 -1.4567909 -1.7032143 1.2807881 -3.2969255 -0.3051155 4.191283 4.2576995 -1.3692207 0.71321 -0.83971 -0.27029222 5.2015004 -1.5379509 -0.5327753 -1.5090864 3.5315363 -5.33011 0.8070862 -2.9379702 4.3547764 3.3807514 1.6126887 -2.0842001 4.3328137 -1.9845955 -3.1514988 -0.19231004 5.04109 5.74911 5.112281 2.2067633 -0.5471991 -2.227917 -1.010004 -4.7805185 -4.1287026 0.50281566 -0.49192044 1.1566569 3.5179431 1.4836237 3.2261655 -2.4094164 1.6418095 -2.2703838 9.079538 2.2870145 4.4575157 -5.449692 0.36235315 -9.208658 -2.2565215 3.1499832 4.5300307 4.0235257	O-3-methylglutarylcarnitine is an O-methylglutarylcarnitine compound having 3-methylglutaryl as the acyl substituent. It has a role as a metabolite. It derives from a 3-methylglutaric acid.
7510	-1.6866242 2.4003844 -0.021012306 -1.9876845 1.2880843 -2.449274 -4.044245 1.364121 -1.5339575 1.7819359 1.5262768 -1.8834827 0.58629507 2.966318 1.5876634 -0.8886922 0.15513995 0.6018067 -3.4969795 1.5176275 -2.373881 -0.4352063 -0.7162892 -2.4866521 -0.7016432 0.20967719 -0.44795525 2.9013572 -1.4762675 -1.6624553 0.05615593 -0.67566735 1.3094456 0.48781437 0.11208095 1.6384994 1.8243117 1.079001 0.27512246 0.02231957 -1.8360525 0.19621852 1.6151605 -0.7131281 -1.6975371 -1.2430861 2.795211 -1.0461066 -0.30363905 1.5094172 2.0755837 -0.28278852 1.9697566 0.6311095 -1.1952587 -0.30085313 -0.88925856 -1.165718 -2.247929 -0.41211706 -0.78464174 -1.20133 0.5619858 1.3237044 -0.21359828 0.5648823 -1.133556 -0.5987558 -0.3858552 0.3497043 -1.0058748 1.6750145 -0.67699033 -0.033947714 -1.097147 0.63381064 -1.5321304 2.1925797 0.94148815 1.8338937 1.1679738 -0.20946847 1.56387 -0.54629225 -0.848131 0.04404021 2.2726004 -1.068043 3.1163943 -0.7248582 -1.4280674 -2.042698 -0.1885436 -0.51047826 0.45564753 -0.23779382 -0.9222167 1.7435932 -2.613711 -0.65999246 -0.86410314 -0.42646933 -1.6823764 -1.9645265 1.0605273 0.5166984 0.45909414 -0.8100349 0.3278721 0.5786949 -0.73042655 -2.1230097 -1.354265 -2.3642025 2.548445 -2.064285 1.7173555 1.4714315 1.1604382 1.9549502 0.7118614 -0.19503614 -3.2922094 -0.04835854 2.7173734 -2.6085818 2.2360594 2.3023036 1.5366483 0.08654683 1.7531719 1.2212403 -2.6950805 0.56608546 3.251455 1.8321309 -0.20127454 -2.5794206 2.4672885 2.2051606 -0.98685193 1.0620483 0.72563255 1.6180229 3.8122663 -4.480151 -0.49090943 0.8412282 -3.781882 1.4523044 4.115039 -1.5850484 -4.569858 0.016508093 -0.6104378 -0.15278274 1.9613367 0.57649124 1.6479031 -2.8767524 -0.47477818 0.47705668 -2.0636785 -1.3641638 1.5556766 -1.9370894 4.8551273 0.2690551 -0.6236058 -0.7522844 -0.24783209 -1.2198125 3.3078463 -0.77386874 0.7719031 -2.2445922 1.5927037 -0.16154468 -2.1080003 -0.6710208 1.9208336 -0.57332516 -2.0591269 -0.68232954 2.8829048 -0.49088535 -1.7361113 1.2176788 -1.3541135 -0.089960694 4.753089 -0.086248875 -0.62289584 -0.68955684 -1.3574781 -0.75537413 0.22798048 -0.38983846 0.18549639 -0.79094976 1.119764 -3.5121644 0.66461957 1.6665558 -0.607938 1.5785701 0.4058849 0.21472833 3.2870648 2.5516715 0.41235802 2.8586092 1.5222869 1.3328776 1.2269425 0.40002778 -1.7011678 1.6559558 -0.22836101 -1.1129096 0.96543103 -4.505767 -2.8482747 -0.48426014 -2.3715265 0.19712797 2.5056694 -0.9973494 0.3638611 -2.004071 -1.1657987 2.728861 0.9661664 -0.8202904 -0.34812385 1.024216 -0.92928654 0.34279326 0.73005563 0.534181 -0.39711124 -2.3298163 -1.7626518 0.031103134 1.4010032 -0.7918891 1.9239292 0.6194776 -1.8681911 0.36743084 1.0086986 1.7458328 1.4348257 -0.9105979 -1.315337 -0.16825618 1.617079 -2.7705042 -0.7899895 -1.7319425 -1.047289 -0.7712912 -1.8961974 1.4715579 -2.0106685 -1.0802356 -1.0792824 0.06845999 0.7384007 1.830066 0.20563503 0.059584744 0.61515254 2.8580835 4.8339353 -1.493787 1.4671106 1.3733948 -0.36493778 0.42099097 -1.5290965 -2.8003707 -1.5952309 2.4481094 2.6764834 -1.9120685 1.4747283 -0.49632144 1.0742152 -0.19105598 1.7857018 1.148473 2.2082326 -0.47953922 0.72349906 -1.6428939 0.7125722 0.15283358 0.5704661 1.5447214	3-pyridinemethanol is a member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3. It has a role as a vasodilator agent and an antilipemic drug. It is a member of pyridines and an aromatic primary alcohol.
522341	1.0227152 1.5890783 1.0413636 -2.2985306 0.60184413 -0.66403985 -3.2184305 1.6389685 -2.4917448 3.2676265 1.8399532 -3.7783997 1.1437731 -0.885063 -1.3399733 -3.2220602 0.33733743 3.3463745 -5.986444 0.2362643 -0.73388696 -0.19605465 -1.3278816 -6.969514 -1.5448737 4.1495023 -0.70595276 4.8907905 -3.5886905 -4.384637 0.62853444 -1.8421856 -1.3357744 3.7705495 4.764946 1.5263479 -3.6296918 8.18136 -0.8433786 1.7077969 -1.232281 -5.171908 0.34411228 -0.8149096 -5.5734 -0.3881571 -0.99472475 1.7147509 -0.63768035 2.5091524 3.6438515 1.6763233 3.0672002 3.2473862 0.43379113 -3.6540194 1.5410193 -0.57395333 0.68376416 -2.6482172 -1.9716644 -5.648002 0.28999197 7.353345 3.4975407 -0.20210594 -0.35793576 -1.4677407 0.47338852 -0.6281609 0.72234035 -0.62217474 -2.3446925 2.9227183 -2.3486202 0.30356228 -0.054551043 3.3428588 1.0708939 1.5902708 -2.2493887 -0.35653496 -0.30565777 6.0464067 -0.32883918 -0.14565949 2.3991513 1.4028082 6.7459426 -3.0200098 0.70951515 1.7512513 2.1820223 -1.3055286 0.2224244 -0.71516824 0.45304435 -0.7597903 2.4591937 5.1760654 3.141286 3.2556105 -2.2607224 0.6858033 -5.274921 3.6932235 2.1449323 1.5672623 1.2605401 5.287364 -2.8077943 3.3103979 -4.1050596 -3.1747942 1.2762976 0.042001873 -1.5367222 2.3308687 2.29491 5.6377087 6.1074877 1.1856416 -3.1039326 0.15882549 2.200888 -6.7387047 4.3159623 4.5680733 0.7814162 3.678588 5.213086 -5.4273915 -1.3790264 1.018981 3.1862578 -1.5461094 2.3094554 1.5763838 6.505131 -0.01655706 -4.013673 1.4091518 2.8631945 1.6532428 5.331397 -6.398691 -4.940724 6.417 -4.818118 0.73681015 1.8877878 -1.7272202 -2.0287802 1.9195528 -1.9822433 2.399302 1.22558 6.226103 6.880098 1.3808903 -4.0077415 0.977121 -2.7131941 -2.9259398 3.6377416 0.73036826 3.1044755 5.0208254 -1.0602853 3.3477104 1.4780025 4.4573855 -0.12032089 -1.3799908 -0.5385246 -0.9953274 7.4178452 1.547139 -7.268194 -6.4448442 -0.21507092 0.97463334 -1.3659507 -0.020931497 3.1908734 2.9403768 -1.568116 0.57770246 2.966802 4.0979404 3.2566261 6.1485424 -2.9932423 0.041425727 -0.20610182 1.346899 -0.04548842 3.8853607 4.6591334 0.4402914 -2.466827 -0.5521158 2.2340891 1.6679801 1.6095454 -4.3874907 -0.53625286 -0.7807181 0.24783668 -0.8443341 -2.2409654 1.4120091 2.8099768 -4.8335676 1.055595 0.018848822 -3.6627893 0.9552224 5.034483 -1.7589632 -1.3869908 2.2542558 -2.005064 1.8535968 -8.599337 1.2587508 -2.751613 -0.63828737 -2.5670495 4.1991787 -0.4249454 1.9392196 -2.7468984 -1.8365545 -0.1429118 0.63791525 5.4068627 0.70490086 -2.9085479 -0.010567933 0.5410786 -3.209049 1.9165068 -1.7509335 0.97100943 2.0244176 2.416826 -2.2162492 -2.6562796 3.714907 2.6677637 -0.65460116 1.0532652 1.7434504 1.690828 -1.9479127 3.7331538 -4.911605 -3.851888 -3.3753326 0.3441459 -2.6295857 -1.1246634 -3.0970087 3.4532044 -1.0203718 2.4997532 -2.6870801 4.2284117 -2.2485607 -2.74951 -1.8998005 0.9715421 3.7889533 2.3745065 5.3153305 -1.8832334 0.01705125 3.333313 -3.0100315 -3.4540412 -2.284896 -2.8342571 -2.1544423 4.6669545 2.1860108 0.040375616 -0.8253344 3.5779924 3.507809 4.000709 2.687477 4.221695 0.011584264 2.5515532 -4.4954705 2.5199692 1.0075355 3.1741896 3.314476	Dodec-10-yn-1-ol is an acetylenic compound that is dodecane carrying a triple bond at position 10 and a hydroxy group at position 1 respectively. It has a role as a metabolite. It is an acetylenic compound and a primary alcohol.
73062	8.498496 6.636192 -0.8314151 -2.4983122 -4.5275655 -1.2714596 -4.073385 -1.6559197 -0.4868561 7.425637 7.729532 -5.6625633 -1.5338337 9.486963 0.4993531 1.0233533 14.024583 -1.8122535 -5.5202947 5.5013757 -3.1141267 -7.274365 -8.692897 0.6364325 -7.093207 1.3464677 0.28050655 12.087437 -0.035964042 -3.106667 2.5539184 2.0694184 -1.9257494 5.9342413 9.3869 -2.1842132 -0.6677693 4.5641103 -2.9877098 0.18372133 -6.9009953 3.2611334 13.867651 -1.6184132 -2.0765102 -1.5313532 1.2578202 -1.8939661 -4.8957005 2.1772976 6.4738917 -3.849811 1.6994544 1.5446717 0.848998 9.774743 -0.16953455 8.646542 -1.1637936 -0.14760883 7.42265 -6.1857996 -3.4719718 12.536181 -3.2438686 -1.8883617 2.1400826 2.5582647 3.3982117 -3.3084803 -3.9907987 0.9401627 -5.1905384 -2.8353922 4.774472 -3.5723624 1.1829593 10.189592 4.2985444 4.784102 -4.7455654 -2.5886292 -1.3942777 8.156904 3.56223 -6.109814 1.8527782 -5.115182 10.070009 -3.1507442 4.245264 -0.30818105 -6.0030174 3.9214387 -3.171747 5.1821127 -1.3998408 0.9190463 -5.9630094 -1.7321653 3.0688384 -9.123824 -7.0249624 1.1702422 4.5145674 5.4415274 -7.127656 -7.687882 -4.1134624 8.332087 -5.6002293 4.3744917 4.8980913 0.70758814 6.728194 -6.03593 -0.4016779 -3.240682 6.05426 6.56125 0.0013118684 4.0708985 -3.8664064 -2.9912772 7.930075 -7.609268 6.515855 1.6879162 -1.6449506 6.1408753 -0.31883818 1.1372818 -11.061796 1.7251397 8.435262 2.8190799 4.2100263 3.2063112 9.204165 5.9253907 -4.2313104 -0.9552798 2.2697217 5.2709584 0.19747692 -4.8111043 -6.8690753 6.3730717 -3.045363 0.7271812 -6.484621 0.92367226 -5.2062173 2.8490906 6.0919724 -1.6143903 4.2277174 4.6649632 5.0573735 -3.4812257 -4.3768177 1.0843852 -5.4373765 -2.3300042 -11.287834 -1.3396759 8.665802 1.5489423 -3.39021 -4.5500793 -2.5052073 2.9516032 1.4690253 -1.528837 -2.4474566 -2.381319 -1.2090418 5.2838244 -1.7426331 3.470435 -2.6257505 3.5483751 -5.592239 1.6666883 6.0178947 -0.13115403 -4.3683887 -0.2334233 2.474794 1.4337124 8.248782 4.7891784 4.8650265 -6.8992004 0.7470567 2.043689 7.0570774 -1.7097836 2.845366 3.3116903 2.7326038 2.4948375 4.4183974 7.484666 3.1993577 2.8347223 5.013565 -0.45161211 2.731083 6.6577215 1.4442434 -0.74141514 -5.2140512 -6.312193 5.158007 0.82215405 -0.26693618 -6.6759453 1.4071361 4.2178774 5.7179184 -2.9901996 -4.289278 -0.71438193 -1.0486275 -7.377426 -3.5754046 1.1226351 -0.65271086 6.93272 -2.650862 -1.2129575 4.1523366 -2.9334838 2.1091642 4.8848457 2.5133035 0.34539706 -1.6640648 -9.722555 -3.7966647 -1.5577403 -5.3757296 1.5228305 -6.9491863 -3.412387 -0.73294806 5.6963253 -3.6724277 -4.0179195 3.0584295 2.0237079 -1.7050598 2.1411433 0.8165517 8.480293 5.8735685 -5.3145533 1.988603 -1.6615068 -8.307988 1.2314613 -5.295164 -1.5771705 -6.453086 -4.7278714 2.7848 -1.7621065 5.7724314 -1.6110313 -1.6061211 0.54716736 -3.3008363 8.721206 4.981296 -2.338326 -3.107005 1.0659242 -3.5618024 -6.3075914 -10.966951 -4.7182937 -1.6867793 -0.1595226 -1.7860274 -6.704766 -10.1261835 -1.4300135 8.014113 2.117021 4.1162 -3.657254 11.57912 4.670225 -3.4684138 -11.201331 1.4228909 -5.0281353 1.0671836 7.58063	Ent-kaur-16-en-19-oic acid is an ent-kaurane diterpenoid that is ent-kauran-19-oic acid in which a double bond is present at position 16(17); exhibits anticancer and anti-HIV 1 activity. It has a role as an anti-HIV-1 agent, an antineoplastic agent and a plant metabolite. It is a conjugate acid of an ent-kaur-16-en-19-oate.
14522145	3.092204 8.566203 0.68676215 -4.1704845 -1.5539861 -6.8579607 -4.867227 2.9212732 -6.3667617 6.5985336 7.655404 -6.1680613 2.2464082 2.9867637 2.0628169 -3.604203 4.592716 3.9883885 -13.204263 3.9553418 -2.9926124 -4.817909 -2.2746153 -9.3419895 -6.2424088 6.6670995 3.0612803 11.421922 -4.1312323 -6.5167084 0.04117644 -4.678314 -2.1357787 6.5585113 12.856217 5.8483973 -1.2750331 8.647732 -1.7980399 3.7561026 -0.20970604 -5.168513 -0.12852061 -0.39909652 -8.900706 1.3180355 -0.8441615 2.5544624 -1.5992985 5.7064962 7.0254426 3.6551845 6.9679565 5.2233105 3.4158432 -4.73548 -1.251526 1.0823457 0.6853499 -4.697521 0.62673116 -9.343231 -0.11566588 11.075387 1.8987507 -0.3187652 2.65335 0.1500113 4.1869726 -7.929629 3.5308769 0.49244726 -5.697111 2.2752988 -0.5433346 1.9184418 -5.1328907 8.109944 2.4339004 1.3820894 -5.311267 -0.4838981 2.8295546 8.41936 1.9943626 -2.3464305 0.09598899 -0.23554286 9.687399 -7.189664 2.470052 3.19033 6.916433 -1.8092871 -1.5547383 0.307663 -0.4067374 0.25628537 1.6818204 1.7630737 4.7349167 0.27011478 -6.4863625 -2.135259 -3.7068985 5.609103 -1.5031775 1.7786157 3.3255842 6.680602 -5.5211296 1.0673511 -9.490814 -4.5465117 0.54598916 -0.29065505 -6.06271 6.053396 6.2445016 9.190011 10.634908 2.3017712 -0.3182907 1.0115091 7.538334 -16.7345 9.394091 11.436272 -6.0389457 8.096739 9.338068 -4.5764303 -4.892476 3.3332334 9.133309 -4.134407 3.2164507 1.4538574 11.882081 3.5836287 -2.2534804 0.59308445 2.5900164 6.5741587 9.531103 -12.894233 -3.8913188 9.145422 -8.532831 -0.58132493 -0.2549382 -2.0528948 -10.573602 3.2038066 -1.9486623 1.3407587 2.6944535 9.230447 13.477342 -3.6659856 -11.641849 5.1902366 -1.453051 -5.7775393 6.918699 0.24422365 6.7486353 8.819518 -4.225263 4.7219615 0.27987817 8.730524 0.23745987 1.3931522 -2.4536297 1.5295426 11.71098 4.654748 -5.8481474 -5.568735 -0.29131174 1.9863873 -7.642174 0.48649397 6.8348765 3.133318 -3.295514 -3.5117822 5.171482 6.209048 2.9167514 9.951326 0.20230195 -1.9907285 2.562148 5.580086 5.42185 3.4570107 5.4573236 2.0601077 -0.5542445 1.0452914 2.16319 1.8674293 3.787933 -4.6562376 0.33604562 -4.9055305 2.610675 -1.697383 -0.8873606 1.6407408 5.1537495 -9.444254 2.9701827 -1.6217055 -0.605896 -5.121744 5.927019 -4.431691 -2.7031558 6.092734 -4.0392513 5.639777 -13.914861 2.3611631 -8.547063 0.6602005 -4.263226 6.3295975 3.3550155 0.7892877 -0.12948984 -3.427376 2.3404572 -1.6045536 9.275986 -2.5839987 -8.196794 -6.845355 -2.8619688 -2.4119382 1.1918137 -3.540545 2.9691944 3.5177667 -2.18402 -2.5248513 -5.093566 7.5457125 8.52634 1.2470586 -1.7734185 4.088551 3.9233449 -3.4766576 9.125833 -4.424433 -8.850021 -3.9393277 2.763156 -5.0924034 -3.3101542 -4.072333 2.362053 2.145561 7.32973 -3.588815 7.859472 -2.8410902 -4.353536 -1.6963637 0.09065682 0.68861264 1.6384819 11.712627 -1.4002087 -0.4728741 6.171853 -4.004179 -6.652722 4.435625 -1.4537984 1.6009842 7.0077524 4.0879173 -1.738303 -3.0440664 8.506102 6.616105 4.7589025 0.14555423 6.704391 -2.032119 2.5787413 -3.7538428 2.8207388 0.6563007 2.3216639 2.5963907	(8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoic acid is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11S,12S)-epoxy groups. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoate.
5040063	-2.1822805 5.8265834 -2.9548726 -5.869278 4.2270007 -9.992239 -10.06804 5.939865 -7.0094776 2.6918833 8.280674 -10.836841 4.0939655 13.785561 6.338346 -2.9983397 3.7816565 2.5829582 -12.46131 5.0468745 -6.411699 -3.1344113 0.9657872 -11.649182 2.8387282 -1.6389546 -0.87579507 9.639768 -5.9387197 -3.8912451 -1.711366 -0.8071451 4.3753386 4.3300176 -1.6328262 6.47635 4.129462 1.7046075 0.059016265 -0.7738761 -2.7980275 1.8907105 3.845498 -6.2059126 -3.0283494 -3.090266 12.677029 -5.6741366 0.4455457 5.1327443 8.382851 2.8559847 3.5057464 4.5023704 -5.231182 -0.21496025 -6.5093155 -8.962399 -6.0272417 -0.70860326 -3.482523 -2.6468844 -1.6450824 2.0656474 0.52747965 1.5236249 -2.0650609 -0.343444 -3.3191168 6.2536497 2.5967598 0.6958392 -0.63417083 2.283476 -3.2051907 -2.7859125 -5.9182754 10.688701 10.189669 8.810684 3.8082683 -5.4796143 2.610687 -0.3925615 -2.578249 -1.5527463 3.1189811 -2.4102156 12.576721 -5.6415014 -2.4368432 -10.705066 0.361269 -1.1420205 1.8027704 2.290955 0.12766655 0.064594 -9.186933 2.3427215 -2.5068915 -6.1343603 -9.335102 -3.4707313 6.667852 3.1261086 0.6697708 -4.756948 1.2618897 2.084674 -5.0319953 -5.1776233 -5.932332 -5.21202 10.050677 -6.7963243 5.8210583 0.52726805 2.7074747 9.277231 2.815808 -1.3597299 -7.927565 -2.330722 11.472968 -8.127005 5.76618 9.514693 0.14821981 2.459814 7.4934096 1.66552 -11.095677 0.37348807 11.435701 5.4040594 -3.141034 -4.958528 4.355392 7.1312294 -3.0249894 -0.19372177 -0.75514543 5.6280165 14.157839 -10.084719 -2.7053058 2.6287217 -9.8376255 3.2479312 14.119549 -7.177533 -17.141842 3.178941 -6.1234064 0.4960988 4.64646 2.2470598 0.6463938 -11.3633995 -1.3965876 -1.1942888 -5.1148276 -4.7417126 9.547074 -4.6738 15.335959 5.2033167 -2.8606925 -4.9992123 -0.3719127 -0.2824851 10.281334 -1.0143516 3.9204512 -4.3397965 6.316838 -1.5329865 -7.84502 2.090253 11.40874 -1.7875566 -8.796786 -3.48548 6.7337813 -0.50360924 -8.549071 3.7999625 -2.796511 2.321403 11.327329 -2.5488846 -1.2429297 -2.4864037 -8.3153515 -2.0756192 3.65582 -1.9543893 -1.0070748 -1.6742835 3.3581085 -14.850133 1.5425225 2.1708944 0.04167223 2.2583096 -0.042766362 -3.0330572 10.939487 3.9230983 -1.9586785 10.453979 4.4927692 3.3917036 5.9414697 3.434174 -2.937022 4.643781 -1.7433628 -5.832544 2.5243902 -14.631297 -10.565302 -4.214432 -11.890295 1.3497307 9.649908 -5.942753 1.5638516 -5.926357 3.2878265 12.552093 3.5738947 -4.698313 -4.4115424 0.61035794 -2.9957762 1.8097154 2.5866988 -1.2109649 0.38242057 -7.8040476 -5.774454 0.69507205 0.051026136 -3.801809 6.4951153 -0.046490647 -5.7704797 4.2574263 2.8385832 8.970041 5.3939 -0.24457255 -6.7504015 -1.261238 5.4316382 -6.2295856 -0.89346313 -10.245952 -0.48034644 -4.357501 -9.848425 6.5331407 -10.223896 -1.1732092 -2.5739734 1.1375741 1.5377645 7.747838 4.3208885 -2.665405 0.43869328 12.496287 14.25973 -6.006754 4.4853806 7.3493476 1.039172 -0.4000454 -9.356866 -11.047538 -6.958882 9.998059 5.4548235 -3.8221087 6.953793 -2.100487 7.5933156 0.13956669 2.372793 2.9410424 9.6206 -4.3531017 2.91519 -6.5554237 3.4497461 0.12305495 1.4600459 5.0390944	4,4',4''-(4-propylpyrazole-1,3,5-triyl)trisphenol is a pyrazole that is 1H-pyrazole bearing three 4-hydroxyphenyl substituents at positions 1, 3 and 5 as well as a propyl substituent at position 4. Potent, subtype-selective estrogen receptor agonist (EC50 ~ 200 pM); displays 410-fold selectivity for ERalpha over ERbeta. Prevents ovariectomy-induced weight gain and loss of bone mineral density, and induces gene expression in the hypothalamus following systemic administration in vivo. It has a role as an estrogen receptor agonist. It is a member of pyrazoles and a member of phenols.
1595403	-0.18834537 2.1437435 1.4680908 -4.7356644 0.21896876 -5.889535 -1.0444758 2.9333735 -1.9038517 1.9347484 2.7179966 -3.5549338 -0.0970622 -4.1322427 -2.0729856 -3.778973 -1.4391191 -0.7090887 -3.726592 1.3694265 -4.860361 -4.3292365 -2.8028986 -3.7608204 -0.69888884 2.3170931 2.7889972 1.7685504 -1.7996604 -4.538491 -0.77417654 -4.878699 -0.40574864 3.3808978 2.33372 1.4714892 -1.9000673 3.4395764 1.7143307 5.8415284 -2.730927 -2.0606704 -0.86724746 -0.10048576 -5.154662 0.77065754 -0.1744066 1.9182329 -2.546272 3.8396528 4.274296 1.0721147 2.068219 2.6551213 2.819624 -0.59294206 2.6600432 -0.36117342 -1.4647825 -1.1014663 1.3410733 -0.70346904 2.7337284 0.21905048 -3.2559888 2.8233747 2.9122934 1.3844343 0.7007247 0.33675975 1.2636287 2.9434385 -4.4495153 -0.8038162 -3.0939877 -0.8140573 -2.6402636 -1.2799251 -0.14183953 4.2741623 -4.235131 -4.3608923 -3.3965273 2.9548392 3.4372025 -2.2185428 0.1987488 3.7699785 0.7184749 2.0796077 -0.9433832 1.7570755 -1.6084524 2.9138181 -2.6579776 0.56014323 0.9095545 -1.145678 -2.4950378 -0.28885773 1.8343028 0.9263737 -2.7486465 -2.4707386 -0.78707695 -2.4845684 -0.32291824 -1.6357303 -0.24490975 2.865037 -3.1675446 -2.0680845 -2.6313574 2.0552359 3.0205896 -0.9193478 2.4734502 0.9963434 1.6340358 2.062525 3.046554 -1.6946257 -2.9317546 -1.499562 1.1035634 -3.6943257 5.644147 5.599801 0.6127825 1.1148171 5.2217116 0.31268647 -2.8584197 4.0703907 2.3062804 -0.43694076 -0.46000695 -0.53623056 7.677414 -0.09674591 -0.1540572 -2.3314333 1.1267471 4.296361 5.06258 -3.886112 0.3783191 3.8308778 -2.5964334 0.22659397 1.4129395 1.2881379 -2.9052825 -1.2610714 0.11400058 0.18564713 5.40181 1.8472786 4.1608324 -1.273447 -6.252432 0.5060677 -1.3912872 -4.0835223 1.416868 -5.4047303 5.1195774 2.3355396 -4.540205 1.6170039 -1.1305153 3.0352259 1.5752205 0.50889707 1.146899 -2.276097 5.1938996 4.6745195 -3.1502562 -7.0363674 4.043798 -0.5527059 -2.6326604 1.7367647 1.8863171 0.17016008 -2.7632735 1.0595341 2.9102442 3.8209841 6.0774107 5.75802 0.5821621 -1.1581529 -4.4788513 1.2315946 1.9507376 2.6979184 1.7085549 -0.5992592 -5.1283956 -2.0232844 1.2616534 3.7212687 -1.599607 -1.5217365 3.213004 2.8036518 2.218717 3.6808448 -0.18438192 -0.34862307 0.22954139 -1.0039185 1.9368616 0.9885669 -4.7865434 -1.525414 1.9342581 1.1059806 1.0220209 2.6375072 -3.033243 2.1037679 -5.2266345 0.22986054 -1.1189557 0.047754362 -4.8902755 2.4176927 -0.6918251 1.3237783 -4.9774117 -1.4285688 2.2183425 1.8479024 4.509397 -0.96781087 0.044830516 1.4789609 3.6061072 1.6601646 -1.2353922 -1.133692 1.4448856 -3.2225876 -0.42207053 1.6510245 -2.731808 1.529887 5.0124145 1.3465889 -1.4954782 2.4944115 -0.9288989 0.98682725 4.128792 -3.7773366 2.1421335 -1.9688109 1.902703 -3.700335 0.7989163 -0.55471486 1.6049905 1.0491961 0.98288435 2.7718167 4.8847513 -1.5846251 -2.4557114 1.8392363 3.462465 3.4414735 3.6296868 -1.2996883 0.31139582 -1.0134345 -2.303424 -1.1635828 -1.9496977 -0.49495187 -1.2962507 -0.75969535 3.8602383 -0.6412543 0.7204644 0.5277329 1.6187034 -2.2365167 7.4498267 -1.0577748 2.1995258 -2.293116 -0.64242554 -4.5869193 0.44861573 -0.08419621 3.6224399 2.009923	Gly-Asn zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Asn. It is a tautomer of a Gly-Asn.
131204	-0.16649844 1.9913015 2.5294023 -3.7287042 -1.0985316 -3.287591 0.115134 1.764331 -1.8033016 4.150058 4.2582846 -1.7988639 0.3141405 -0.34653854 0.4081938 -3.1196036 2.8231187 -0.45442528 -7.365821 2.0450788 -5.068576 -4.5571384 -1.7893169 -6.450807 -4.1503196 1.6921797 4.290268 4.685825 -3.088945 -2.8756142 0.3162902 -1.14798 0.171747 6.376349 3.3779542 4.635004 1.3153272 4.595913 -1.7662095 4.414384 -2.924115 -1.8463528 -0.55878776 -2.0548146 -4.017537 0.9976954 2.25411 1.0421354 -1.1073291 4.471066 3.509883 2.0972977 2.5079076 1.1559982 3.2190099 1.5654976 3.274019 1.7596428 0.23835671 -3.5334945 1.6039921 -3.159938 3.9835854 3.9725552 0.18703777 -1.7754726 3.044886 -0.22440895 0.10138162 0.259684 -0.3780041 3.1959584 -4.4097753 3.101494 -0.3864116 0.32222864 -2.342652 0.6497986 1.7642685 0.55929196 -3.1197581 -1.8386558 -0.6453595 2.1363387 2.899668 -1.6036065 2.122797 2.8056452 5.3051176 -0.6092632 -0.98825336 -0.7805412 1.4698658 2.2596245 0.3397626 1.0880051 2.10084 1.9836049 0.8361346 2.9359097 2.847991 2.358036 -0.7974607 -0.98193127 -0.9653373 0.16179532 -2.6352627 3.4940066 2.0825353 5.7626977 -5.472601 -2.51752 -3.9542408 -2.5209255 1.4511474 -1.0293807 -1.6315947 1.1551192 -0.022168994 4.4409604 3.2521467 0.057819635 -3.4883506 -0.8595454 0.3191874 -5.4431415 4.4074984 3.7043025 -1.1059663 5.9153323 4.1040273 -1.4397044 -4.3439484 2.8923857 4.4853663 -0.18699735 -0.5895055 1.1308396 8.497963 2.0859404 -5.204937 -1.8446386 2.7482464 4.040427 6.664135 -8.43536 -3.1576881 4.683839 -5.3123803 1.700908 2.1884968 -1.2382894 -3.4585042 3.815386 -1.9717851 1.3904718 3.7946908 4.458232 6.353389 -2.2449095 -3.1803315 0.11630164 -3.3718305 -3.8651133 2.0323615 0.25608912 5.8328114 3.2078834 -3.917845 0.6629572 1.3922291 5.0630784 0.8020081 -0.908617 -0.062374286 -1.9102175 8.117252 6.0575304 -5.324498 -4.0479736 1.8401458 -2.4561024 -2.9833906 2.5859551 2.0894923 0.29881838 -0.038382024 0.47307044 2.2676528 1.1689056 2.1681457 3.8898654 0.6953979 -0.42155278 1.5393138 3.6676896 2.1678674 0.012193615 1.1302744 0.42088738 -1.548513 -1.6233778 2.7001872 3.8110218 -1.7050011 -0.89213336 0.29597422 0.289518 2.261534 1.880748 2.394732 1.7123606 0.21002719 -1.5489881 0.932339 2.313752 -4.0416436 2.6247241 3.6073945 0.42265314 0.78338826 1.7882245 -1.3486512 3.4818494 -5.37841 -2.2825406 -1.6058547 3.8602755 -0.11967203 0.8633229 0.096108496 2.4351194 -3.082807 -1.5031359 0.7436792 0.21018219 2.981665 -0.2676589 -0.5881806 -0.79874325 2.241962 2.162986 1.3306818 -2.1223776 3.3465397 1.4572761 0.45521235 -1.208952 -2.4213903 2.464417 5.136496 3.146582 1.2360928 1.95235 -1.7328546 -1.2227204 2.736026 -3.5424273 -0.10432556 0.6538242 -0.4302555 -2.7223825 -1.8431147 -1.8734559 1.5117816 -0.4393604 4.8536034 1.575709 5.454069 -3.144081 0.3092364 0.09837 1.1626949 1.5533217 4.956929 1.4292126 -2.4428315 -0.8339727 0.71880186 -0.059407428 -2.8451965 0.13347343 -3.0431266 -0.0068754703 6.159438 -0.88824916 -1.6912215 0.6574751 4.6294384 1.7726706 5.0611167 -0.32812294 6.1605363 -0.91499007 -0.6277771 -6.99571 0.6226499 3.523926 4.2344904 1.7924926	Pantothenol is a monocarboxylic acid amide that is 3,3-dimethylbutanamide substituted by hydroxy groups at positions 2 and 4 and a 3-hydroxypropyl group at the carbomyl nitrogen. It has a role as a cholinergic drug and a provitamin. It is an amino alcohol and a monocarboxylic acid amide.
86289780	1.3387412 3.4280598 0.83886975 -4.214271 0.67516184 -7.419654 -1.1140563 3.4043431 0.9641114 3.2256415 1.554348 -5.1424084 -2.9519615 1.5197256 0.3056686 -1.3053404 2.1423252 0.84227693 -13.100374 3.4708502 -5.112593 -8.278811 -3.430322 -9.061875 -4.660989 5.216228 0.5059355 7.848603 -2.7824073 -4.575783 0.8213323 -2.8728442 1.0006477 6.404244 9.3399 3.7928069 -4.459267 11.914811 -2.286363 3.7587245 -6.167661 -3.1130638 0.74683285 -0.44545063 -6.3194795 -0.80320525 -1.2127861 2.6407232 -0.088418275 9.691708 5.497784 -0.17911643 6.2078905 2.5404243 6.5896134 -2.8671334 -0.4043484 2.3650463 -0.08528284 -1.6989315 -0.114813775 -7.724066 0.72393894 10.044075 1.3146826 -1.1421309 0.6840716 1.0357627 2.2219417 -4.3181934 0.22099766 1.3264824 -6.1997976 5.352218 -0.44756866 -2.5039837 -5.9648256 7.219056 0.7601147 2.5214715 -8.176282 -4.2395744 -0.25914475 4.700025 3.267564 -2.301647 3.4250398 1.9479992 9.359249 -4.8492417 0.46272522 4.0884953 3.5844126 0.11019263 -0.6632885 -1.7919408 2.6971052 -1.0706782 3.1666236 2.0529351 5.7432165 1.5402195 -6.329675 -1.7732006 -0.9737691 5.389497 -1.0212096 -0.34947366 1.593754 7.7741585 -5.509331 4.3868113 -2.570243 -1.0061532 5.6152387 -4.1970644 -1.0613904 3.845068 6.003771 7.1733346 8.279337 3.274161 -8.032472 -2.1101732 3.6919754 -14.752738 8.7972765 7.2684727 -4.3288155 5.292017 6.0700383 -3.3626454 -7.424946 7.042075 10.138963 0.6001596 4.8355594 1.8051248 12.135176 4.5860653 -6.4917736 0.9774038 0.15532723 4.336878 11.950918 -10.259337 -6.7466316 12.132053 -8.893779 2.1477118 4.876115 1.4986565 -6.4973927 1.9599112 -3.9757705 4.3056197 9.9810095 9.222876 13.975904 -2.582877 -12.576308 1.2109048 -6.2629657 -4.028971 4.3760433 -0.3629072 11.990254 8.910894 -6.496604 3.7812521 5.360871 8.072834 1.2831502 -0.24976149 -2.3096218 -0.7808396 12.304533 6.9648533 -8.052547 -7.227236 -1.2778682 0.62923914 -6.9918427 1.4693426 5.16453 2.0283778 -1.55552 -2.3777833 3.370542 5.142821 4.9173594 9.492928 -0.5279982 0.100630075 -0.2935157 3.2979772 1.4408194 4.8411107 4.4415298 1.954586 -4.7082343 -0.21300271 4.3663316 7.2313843 2.5027125 -5.1332693 -0.35194907 0.0044747237 -0.6993732 3.0017614 -0.8070471 -1.2026856 -0.4630959 -7.622296 0.009978116 2.1421654 -4.505319 -1.6916466 5.275372 -3.6533663 -2.4599783 3.0167787 -3.764413 5.6486106 -11.817137 -1.805963 -6.0679035 1.8937058 -2.3148184 4.5034556 0.6543103 1.3826977 -2.4588103 -2.0677278 -1.3596249 1.1148245 10.530441 0.75028145 -6.539086 -2.1060843 -1.6695045 -2.464513 0.5318253 -0.68069875 4.678491 1.5329778 2.3653793 -2.8249435 -2.9049141 1.614299 5.6701283 0.21791355 -2.872805 3.0798967 2.4275432 0.9209227 4.896546 -9.19391 -5.8286395 -1.653935 -2.6313736 -5.094939 -0.50580674 -2.652137 3.2498586 -1.8360758 2.6930146 -4.115334 6.77109 -2.3703415 -3.8934407 -1.2932408 2.4343603 0.9615202 5.147348 9.624559 -3.2707105 -5.631653 3.894691 -1.1932554 -3.4591942 -2.4950855 0.23837088 -1.9451622 6.226787 -2.4417605 -1.7517487 -1.9033946 8.049847 3.6581426 5.20909 -2.113207 9.626715 -0.6643442 2.4765506 -9.554312 3.0487251 -1.8550323 5.1250615 5.268796	Oscr#20 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 12-hydroxydodecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 12-hydroxylauric acid. It is a conjugate acid of an oscr#20(1-).
473	-0.31504396 1.7143357 0.60171586 -0.5533345 -0.30146375 -3.454451 -0.78648293 0.53676635 -1.718126 2.4654663 0.5808805 -2.4831743 0.8188715 -0.43076345 0.36036158 -1.0133 1.433288 -0.9940139 -3.6374965 1.879897 -1.8012351 -2.886746 -1.6978781 -4.5472364 -1.2130063 2.4076211 1.3433207 3.6719751 -1.921207 -3.8433616 -2.0488477 -1.5365143 0.42772076 4.005781 1.7855027 1.88397 -2.2517173 3.2995036 1.2104404 4.3289285 -0.8488323 0.1495329 1.0469605 1.3150245 -3.2784033 0.16261518 0.6684448 0.45196837 -1.1634096 1.3981414 2.432714 -0.0068618655 1.310533 2.477708 2.7542892 -0.122425534 0.7928473 0.14961886 0.19857761 -1.0594019 -0.6414561 -3.0182047 1.0768415 3.5178056 -2.5709398 0.5283193 0.5704185 0.88568676 -0.3038436 0.5846052 1.5384787 2.4290087 -3.035575 -0.15405618 -0.8688337 -1.6521251 -2.5526316 -1.2825732 0.012252219 0.5213273 -2.3807104 -1.2803721 -0.86389446 2.4075835 1.3735927 -1.7851181 -1.5668265 1.1786668 0.4650163 -0.013880383 -0.58184576 1.9524487 1.1886346 2.8224592 -0.69089055 -0.36540583 0.57896686 -1.8262221 -0.58243746 -0.18740542 0.67016286 0.81141394 -0.84851706 -0.6678101 -1.2204119 -0.4725739 -0.9299767 0.36403278 0.0086914 3.230772 -0.17518914 -0.74888504 -3.339057 -0.3486781 -0.8806087 -1.1031632 1.2417018 1.837874 1.4189252 2.1087127 0.0229097 1.1157647 -0.5661742 -1.0958602 0.30361998 -1.660853 4.0013895 2.069283 -0.89652324 1.4491668 2.4282029 0.37587044 -2.7621682 2.7982519 1.3992603 0.2741695 -0.5260601 0.65880656 5.110274 1.6899195 -0.61669505 -0.09251918 -0.41552335 3.4280457 4.240119 -3.442097 -1.3192267 2.4215038 -1.5773531 1.3194095 -0.5088942 -0.10562435 -2.5538108 0.4076341 0.13363849 -0.14715445 2.0552976 2.0691829 3.8336377 -1.6669586 -5.5274024 1.3525912 -0.52026814 -2.539499 0.55589217 -1.9089061 3.3562703 3.4940796 -2.995741 0.9134104 -0.3465346 1.427254 0.78657156 0.8517119 0.34437346 -0.8074004 4.5293927 3.2222798 -2.2286434 -3.533868 2.417788 -1.4582082 -2.225947 0.60115325 2.1132967 1.1403538 -3.42465 -0.70743084 0.8961895 1.3416643 2.987463 2.4306223 1.3746836 -1.7137384 -1.5882034 0.8878385 1.2148801 1.018246 1.717899 -1.1664639 -3.0634012 -1.3270828 0.5746 2.6479585 -1.8867838 -1.2025963 1.7211571 0.5140651 2.1512542 1.1370485 -0.31170487 0.8849151 1.208469 -0.9859737 3.6895344 0.4894385 -3.3317437 -0.97359437 2.698977 -0.24140224 -0.45843846 2.6273096 -2.2506356 2.0525494 -5.2267537 0.93249184 -0.32780382 1.6793182 -1.5773624 1.1992905 1.2910552 1.7681966 -2.996992 -1.7782514 0.38891357 1.0401802 1.9420314 -0.752139 -0.9215949 -0.42083648 0.9658201 1.3202809 0.81267375 -0.62047553 0.036074903 -2.916766 1.4081608 -0.9292028 -2.032796 0.15264179 2.8948677 0.22025414 -1.1739975 0.8832825 -0.4013327 -0.26644298 2.946081 -2.3953846 -0.64317733 -1.272559 1.2150822 -3.2490773 -2.3268821 -2.4690967 0.05642204 1.0193722 2.7800221 -0.3988289 2.8558836 -1.4968737 -1.190506 0.21444361 3.1317499 3.3712924 2.0256805 0.00012730062 -1.068713 -1.414278 -1.0239495 -1.8322527 -1.7647203 -0.0052561387 0.19080135 -0.32326847 1.32623 0.2350924 0.931333 0.56296384 1.4524554 0.6725608 4.9145823 0.098632425 1.3038211 -1.1205709 0.082632616 -1.8922975 0.7072968 0.2574024 2.8977025 0.83570313	4-methylthio-2-oxobutanoic acid is a 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase. It derives from a butyric acid and a L-methionine. It is a conjugate acid of a 4-methylthio-2-oxobutanoate.
161671	6.080096 6.4196897 -4.2936444 -1.7176019 -8.721756 -5.9953785 -7.8673477 0.44771203 4.3177624 11.459375 6.686296 -5.2355685 -0.29084423 16.685686 3.5485644 -2.6994379 15.833337 -2.0773735 -16.790472 6.077767 -5.3845367 -14.170791 -8.915597 -0.6832746 -10.38635 1.453474 1.661485 18.67969 -1.166853 -7.817916 1.3747813 0.7291944 1.1387769 9.912494 12.31227 2.048578 1.1902559 4.5907483 -5.231814 -2.1048255 -4.3447948 4.284667 13.494332 -6.417417 -1.6265076 -6.188506 4.779196 -2.9837277 -1.3928839 7.4680285 9.318994 -5.748515 9.407461 0.2845889 3.4679406 9.68983 -1.2208421 3.232073 -1.8193219 -0.34113857 10.433205 -8.507127 -5.1709476 11.782509 -4.3906245 -3.1599548 4.870408 9.279401 3.0273933 -4.4269123 -4.112914 3.5997682 -8.10431 -0.40919042 6.305973 -5.0459237 -4.177727 12.77179 6.83568 7.11686 -2.8064327 -1.9864534 3.3009384 9.207115 2.3928413 -8.23299 6.5333166 -5.318619 13.730186 -7.1861105 3.60909 -1.9624097 -1.4273368 1.4078476 -3.7562702 7.206828 1.7847568 4.4102516 -3.9970765 -2.993886 -0.05498758 -12.364292 -10.7970085 -0.06801149 10.534666 5.127814 -5.1998973 -7.139446 -3.9656422 7.0334473 -9.573594 2.0304127 3.1303718 -3.7744844 9.74924 -5.279091 -1.1578017 -2.282782 6.8046145 8.730729 3.0926895 1.8293762 -5.2523465 -4.7897534 8.031643 -15.409369 12.568814 3.9084332 -5.1381493 12.936617 4.720185 2.646253 -11.598351 2.9739652 14.116762 3.5760336 7.140804 6.139994 8.79228 12.304244 -6.226298 -1.8710158 -1.4924357 5.8083997 5.7521963 -7.3162694 -8.181591 7.0339193 -7.7550697 -1.4630866 -1.062932 -4.671275 -13.697658 4.501102 3.5096548 -3.3716786 8.054481 6.126472 5.1333237 -6.7757616 -6.859247 3.4068651 -8.202694 -5.791394 -8.732941 -1.0728258 14.430188 6.505578 -9.27815 -5.4418583 0.49716902 7.1986327 3.6020327 0.47635886 -2.8682902 -4.2296805 2.819675 10.525202 -0.6884153 7.1247168 -1.8334066 5.0367637 -10.440465 -1.4645832 3.1647294 -0.96515214 -6.0509934 3.459317 4.0632167 2.2028778 6.794707 6.643556 3.7960165 -4.7186685 4.054085 2.362706 8.493312 -2.2744322 3.0836987 5.595202 2.3880472 -3.7534094 4.149481 10.185723 2.7875767 6.4980927 3.7525895 -5.2800555 4.5919423 5.6890006 2.7797036 2.6560636 -3.6994214 -6.8969517 2.1330988 3.0238233 0.5715075 -0.8704145 -0.1328099 0.3583164 5.405032 -11.977984 -4.390566 2.011437 -2.7949374 -9.6849 -1.094666 -0.11012586 2.5144103 3.230027 2.9422617 3.899705 8.440901 -1.673844 1.121031 1.3104951 5.0200925 1.587966 -2.2016544 -11.63904 -5.2590456 -3.2765946 -8.899747 1.747221 -4.290991 -3.2203948 0.37400705 3.1168957 -6.010617 -8.6018305 4.313289 5.0116205 -2.1566467 4.5982976 0.7075884 7.918425 6.328739 -4.5256534 -0.35731587 0.9617889 -7.4605575 1.7177804 -5.272456 1.1792973 -7.865112 -4.752712 2.2677789 -4.266012 3.5434313 1.5682985 -0.823591 -2.0481155 -4.514972 6.9471884 10.096432 -2.8144064 -0.77416265 2.7158082 -1.2238313 -5.5662227 -13.342685 -4.498214 -1.9884852 5.5151854 3.834312 -9.08981 -15.053446 -0.5047632 13.256229 6.282019 1.4044782 -2.229425 19.096231 -1.0430303 -4.095608 -15.712205 5.8878264 -1.9754375 0.9692646 7.6542387	Withanolide D is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 22 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a withanolide, an enone, a delta-lactone, a secondary alcohol, a tertiary alcohol, a 4-hydroxy steroid, a 20-hydroxy steroid, an ergostanoid and an epoxy steroid.
160434	0.84824586 1.957926 1.0063236 -2.2275457 -2.1873384 -4.8601127 -0.04715097 1.7394366 -0.7206476 1.4305743 1.4226173 -2.0786521 -0.116783515 -1.4521103 -1.6740204 -1.9751514 -0.96072024 -0.43431756 -2.9374013 1.5243984 -4.204005 -4.3344574 -1.7380286 -3.2885325 -1.3013787 1.2081492 2.1838944 1.8495088 -0.7814288 -2.9893336 -1.6587572 -4.009196 -0.23322852 1.8913517 1.777232 1.3226484 -0.22719277 2.5577345 -0.36085537 5.109422 -2.1793952 -0.84928465 0.5819992 0.2293256 -2.1861858 1.2489552 -0.0104332585 0.27033696 -1.8515278 1.5130792 3.8226557 0.9974896 1.8097659 2.4433255 2.1972318 0.37900326 1.8019574 -0.41255456 -0.9614928 -0.10481194 0.66816163 -1.3806747 0.8576407 0.75403714 -1.0151125 1.1059926 2.4092267 -0.11101154 0.9975766 -0.76515925 1.8017846 2.272451 -2.7488797 -0.8970672 -2.8751237 -0.87995446 -1.7916934 -0.75069964 -0.25839463 1.3463405 -2.1128194 -3.4564834 -1.1715256 0.20414932 1.4511197 -2.0627306 -0.61422276 3.2001808 0.23233742 1.1257381 -0.65176857 0.6881206 -1.237884 1.273596 -1.5536855 1.6599255 0.7286279 -0.690989 -1.7918521 -0.4652745 1.9712214 -0.5687671 -2.0248501 -2.8867037 -1.7929504 -1.0898249 -1.5410955 -0.4433163 0.033139575 1.0833223 -1.5992422 -1.3084692 -1.9607445 0.76263726 1.7482817 -0.49211562 1.46176 0.13363323 1.6575344 1.3610038 2.8267324 -1.0580647 -2.1498327 -1.6339725 -0.14634211 -1.6623994 2.7403011 3.9704206 -0.26679236 -0.054103345 2.8831396 -0.06096804 -2.5742753 1.1952038 2.2630668 0.64096147 0.23161143 -1.0689739 5.376947 -0.41620952 -0.6344626 -0.44095135 -0.42718232 3.3373818 3.8988256 -3.428053 0.5840263 1.5498724 0.43312728 0.61942416 0.04029698 0.48134848 -3.4107358 -1.1005465 0.80897796 0.41969526 3.7322009 1.2669338 1.9967326 0.15408638 -4.105885 1.5286028 -0.11154944 -2.761091 0.6589761 -3.5451272 3.0896113 0.8822336 -2.2717052 1.5574403 -0.24610785 2.647071 1.121206 0.45532694 0.21526468 -0.55068105 3.2211504 2.935175 -0.4143908 -4.166096 2.7392287 -0.4375386 -2.8677323 1.2459905 0.93073905 -0.72271556 -2.4548905 1.2433577 1.6408504 2.5729554 3.6551528 4.2326293 0.45024592 -0.27852026 -2.5613058 0.96001065 1.6019757 1.430767 -0.1840706 -1.8055751 -3.140978 -0.13331145 1.4071269 2.5044167 -0.19830084 -0.6819422 1.351492 1.115541 2.1369846 2.173705 0.3494712 -0.90723974 -0.19540125 0.13580829 1.6576247 -0.48088878 -3.386194 -2.1167088 1.1809723 0.36917034 -0.016917616 1.4712944 -1.5876081 2.1071723 -3.9669368 -0.7047044 0.08997178 1.1940422 -2.507796 0.8439187 0.24426955 1.8399007 -1.6823924 -0.8912807 2.0029898 -0.6813378 2.4352636 -1.1871642 -0.8105879 -0.09755501 1.89247 0.40478557 -0.6024601 -1.0155286 2.7926598 -1.3734459 -0.49360266 1.5182155 -1.6937063 0.010722816 3.2473097 1.6588001 -1.2467929 1.9410121 -1.2695556 -0.12928528 2.653109 -2.0786517 0.65001696 -0.53194207 1.6178901 -2.4340527 1.019117 -0.8797672 -0.4010626 1.6863468 0.3802119 0.056827947 2.770446 -1.8348637 -0.3803578 1.0402732 2.520757 3.2230475 2.7636373 0.601754 1.2358525 -1.3674126 -1.8900799 -0.9315788 -1.7815311 -0.026426822 -1.2288436 -0.5976216 3.0003142 -0.38521138 0.71638983 -0.4446756 1.2840039 -0.5341517 5.243307 0.5459206 2.3419397 -2.5955503 -0.9029747 -3.1265333 -1.0706794 -0.12353602 3.565753 0.95757264	Malate(2-) is a C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid. It has a role as a fundamental metabolite. It is a C4-dicarboxylate and a malate. It derives from a succinate(2-). It is a conjugate base of a malic acid.
54672240	0.22598156 2.0019267 -2.0576386 -1.9956179 -1.8795873 -1.8436913 -1.1636838 1.4597626 1.1834279 0.4271844 5.6835914 -5.8901696 2.0622942 8.069952 3.402954 -1.5233004 5.9866185 0.15990856 -8.98682 2.0108342 -0.91752887 -6.0240426 0.5932691 -2.580416 -0.4959836 -0.787491 -0.41647148 7.586888 -1.8445882 -3.4483485 0.5808669 -2.454069 1.8127245 5.494639 2.4404752 3.7594256 -0.6005552 3.058176 1.1462173 -1.9737877 -0.02918826 0.3033828 0.9944231 -7.6959524 0.24473079 -2.5294824 4.00675 -2.2812757 2.6414714 4.471087 3.6113484 -1.1008713 2.950641 4.519708 -0.8032228 2.9286852 -2.8923097 -2.281648 -1.2602097 -1.7318016 -0.024502873 -3.5960379 -1.5122482 4.852226 -0.52582544 -1.5139053 1.9883734 2.765398 -0.6076537 2.730534 0.7308711 -2.4470775 -2.3146603 -0.003686875 -0.42401385 -2.411634 -3.4603612 7.544535 5.64655 6.303224 -0.14078689 -2.5141568 0.4854794 3.3076231 0.6470915 -1.8580819 0.06645244 -2.6701112 7.24646 -2.912907 -0.9692189 -0.8225993 -0.16246103 -0.9093795 0.95976925 3.6230793 2.6841242 1.8646703 -1.323054 0.022867188 0.9399817 -6.219659 -5.633674 -0.81618166 2.0360742 2.4523706 0.7063683 -3.5891557 -0.006516408 0.37446922 -3.3892343 -0.21997207 -1.986978 -1.5259873 3.5830908 -0.55006045 0.5674122 -1.8416852 2.2388377 4.742488 3.4639893 0.76909614 -3.5007267 -1.9701356 4.747423 -6.6971526 4.9167495 1.4545538 -2.2582438 3.906303 2.684389 -0.527913 -6.742271 1.2004958 7.87751 3.7487366 0.08102061 0.8089584 5.674142 6.6811004 -3.4676683 -1.4541439 -3.7134423 1.933481 5.1948175 -5.930856 -3.5818977 1.8774203 -4.3237977 0.37497705 3.3471358 -1.0177379 -10.866506 2.6866844 -1.6948022 1.3021277 4.221813 2.6077323 0.7584229 -4.8799543 -3.1719246 1.2535256 -1.9298311 -3.2164166 3.9920933 -1.9835317 8.573002 5.147189 -4.128182 -2.5167918 0.23687817 4.046466 3.4677892 -0.8290084 -1.017529 -1.2093375 3.4482372 2.358665 -2.4790237 1.5810087 0.9682315 -0.76173604 -6.012843 -2.3579645 2.6567726 -1.193748 -5.581296 4.585087 1.3925399 2.2713404 2.8486056 2.7828329 0.36227426 0.06425297 -1.4921025 -1.3402221 3.4616446 -2.268331 1.0416964 -0.39019912 0.1437113 -4.2350245 1.8916459 4.137507 -1.3491038 0.24918759 0.062377926 -1.9288316 2.9818263 2.0585485 -1.7247642 4.1211042 0.6758954 -3.4835894 1.8874428 -0.88337404 -1.0789053 2.706005 1.6419725 -0.34772488 1.798821 -4.6789713 -3.1748593 1.8720315 -5.199964 -1.7483425 3.3673062 -2.2937148 1.571395 -2.7655988 3.992441 5.9977336 2.1644566 -3.1791446 -0.73776567 0.5286479 0.5629555 0.031775914 -1.0609025 -3.0923245 0.05814077 -2.6509814 -3.7919703 0.29992217 0.47484156 -1.7035989 2.6663814 0.046843994 -2.246934 -0.7914809 1.8198512 3.3882797 1.4914205 0.48176274 -0.9277493 -0.05159481 2.4809017 -2.8995485 0.16107222 -3.578216 0.047833547 -4.007936 -3.2734048 1.7935684 -2.3044667 0.9205525 1.0980084 -0.6806833 1.4806674 1.677133 2.556682 -2.5113316 0.69486135 7.0542254 5.196237 -1.9910343 2.3059645 4.9890084 2.0359404 -1.6838732 -7.9788976 -4.0435967 -5.056798 5.086074 5.7595296 -2.9934855 -0.18449426 0.16638617 5.5233617 0.56876135 2.0538027 0.81119096 7.4078274 -1.9263788 1.1132153 -6.1703334 3.033093 -1.1925769 1.2632885 4.1821995	Purpurester A is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methoxy group at position 3, a methyl group at position 7 and a propyl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite, an antiviral agent and a Penicillium metabolite. It is a member of 2-benzofurans, a gamma-lactone, a member of catechols and an ether.
50994225	4.102959 3.631169 -3.3556938 -4.094895 -5.8749585 -4.7472696 -6.0599384 0.5498973 0.9657463 10.215321 8.5498905 -12.27966 -2.6385248 13.675169 4.4157605 -1.718915 9.479579 -3.9975836 -10.415799 3.3888416 -8.330493 -13.651789 -8.093697 -0.80938876 -7.910909 3.6795514 0.04008454 17.851774 -2.139208 -9.772116 1.5210497 0.07267228 -4.5226574 7.6238666 11.442527 1.9449912 -3.231052 5.6685677 -9.236778 0.430225 -3.1455717 1.9218247 14.151439 -6.1284156 -7.0237145 -4.2985477 1.9598095 -0.067918584 -0.29571316 5.91092 7.6986938 -5.1546454 7.190946 1.9034067 1.2750356 6.950128 2.3663962 4.813384 -1.3264884 -3.1975958 8.512212 -10.295626 -2.0110939 13.42715 -4.274475 -3.6183846 5.5586042 6.0159125 1.1678125 -3.922929 -7.2640595 2.4107757 -11.638692 -1.8314571 4.3677306 -4.7553363 0.22435525 10.859632 4.703635 6.9112167 -2.393135 -0.03822741 -1.3722637 9.351761 4.022062 -6.9141994 4.3571205 -5.6970468 13.833203 -4.5398808 3.1254306 -1.0775371 -1.5604877 -0.36639217 -0.36439878 8.128834 -1.041682 6.1575217 -8.175704 -2.3485122 -1.2094073 -9.454914 -6.3264203 1.2752163 4.647474 5.8875732 -6.850377 -9.059922 -3.920035 9.54482 -10.822134 1.9699955 -2.328785 -1.1498067 5.206171 -3.7784345 0.9620488 -2.1510448 6.1152406 11.40594 5.9505095 3.8911405 -3.896856 0.08381579 8.744297 -13.885801 10.590727 5.2608213 -3.7723575 8.52526 8.266556 -0.8186723 -9.416261 0.032515466 8.339832 3.377646 2.9196491 4.9161224 11.017223 7.6727614 -8.496932 -0.6490008 -0.388821 5.859437 3.7113807 -10.671809 -7.366085 2.9077802 -5.9867496 -1.5341561 -4.933372 -7.399811 -11.575541 4.9381003 4.1062365 -4.23225 3.46706 5.726817 8.151945 -4.410891 -2.7147303 3.4614463 -5.165612 -7.429934 -9.576333 0.0965857 7.4686027 2.9539742 -8.142214 -4.211217 0.83594584 9.221566 -1.2064 1.9890978 -2.1703117 -6.6106086 -0.21981725 8.691855 -6.202397 -3.2496316 -0.90803194 6.7525516 -6.9930563 -2.1616852 7.929453 2.0581627 -9.756425 6.418599 3.9631472 6.0954223 7.8351912 7.529549 2.875509 -7.745674 4.3731165 -0.79688764 8.966956 1.6222491 2.4686434 3.6089714 1.4289377 -1.3144505 6.0972805 10.461552 1.5650249 4.3935947 7.891121 -3.0216434 4.578871 4.8178196 -0.17249034 0.13959622 -7.2469535 -8.675674 2.3495586 0.45493034 -0.80456483 -0.24857527 0.75787294 0.6801339 5.037009 -6.9920774 -5.904184 -1.0415902 -3.5020988 -8.561611 -2.3804255 3.0020096 -0.046025187 7.7909975 0.47751072 3.7394476 2.557811 -7.7026186 4.6337466 1.8075542 5.871962 -1.5715115 -0.63931525 -12.017861 -6.8198843 2.703946 -3.7820644 2.1532457 -6.50834 -0.95409226 -1.2403669 5.5403523 -5.9901147 -6.4171786 3.3561244 2.93506 -3.2767944 1.6578436 -1.137471 7.8708425 6.3795323 -2.1932983 1.8418465 0.96839523 -6.540503 1.4477768 -7.9476147 2.7529657 -2.9035285 -2.8911736 3.5073414 -2.0363457 4.474368 -3.5726058 1.9393201 -4.475342 -5.2523284 10.894351 8.3452425 -2.8135245 0.4349947 5.728696 0.08053247 -8.156623 -13.627941 -1.8517308 -1.23205 2.9910893 3.8841553 -4.5160146 -11.875367 2.4324236 10.623037 5.2136507 7.2318497 2.0477395 15.417251 1.0785638 -6.5498724 -14.540577 2.6064777 -2.6873064 0.6466849 7.8717217	Cornusalterin E is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-1,7-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a cyclic terpene ketone.
164701	-1.152442 1.9707289 -1.4597181 -0.8284227 0.1274603 -6.277818 -0.31328696 1.6904037 0.36918974 0.8646407 3.0750804 -3.8828866 -1.2533238 0.63345987 0.96813095 -2.1581175 -1.3643326 -0.9770825 -7.131242 3.478173 -4.248904 -3.272931 -1.3304868 -2.6582353 -1.1243486 -0.34219238 -0.5957747 1.3106407 -3.2088127 -2.1367626 -0.8169724 -0.6156895 0.3368523 3.8329556 1.6737329 2.9522715 -2.1252139 3.6017249 0.034515426 0.7039002 -1.5307652 0.9099973 0.009012133 0.51873285 -3.662018 0.5610228 1.1173942 0.08481329 -1.9652337 4.1404395 1.7596022 1.9997165 1.8573961 2.3297853 0.99309826 1.7966918 -1.8892525 1.4681876 -0.7254434 -2.606501 0.5315441 -2.3225496 1.9132204 2.6777058 -4.3524537 1.802721 2.303334 0.73076224 0.8811721 1.2828418 2.0420244 0.54363805 -1.4077843 -0.33376968 -1.9175582 -1.9308978 -3.5776148 3.4265637 1.7141039 4.5390425 -0.98405886 -2.3062844 -0.74433345 2.6034021 1.0691246 -1.9897707 -1.88978 2.757594 3.1673546 -0.23979577 -0.47296482 -0.65508235 -1.83543 1.9665163 -0.3587114 0.9473927 3.431907 -2.196713 -1.2185683 1.4255927 -0.35816625 1.1848347 -2.9143355 -0.028642118 -0.39752564 -0.7686724 -1.5320067 -0.8419395 -0.08192862 0.3275541 -4.116044 -0.96784997 -0.7840984 -1.0493526 1.1594187 0.17235902 0.91051215 2.4450376 0.578425 4.308695 2.2242064 0.5144343 -4.260631 -3.0197976 2.2842638 -2.1159897 4.916606 2.012315 -1.1970856 0.71775985 2.7070262 -0.26316515 -1.4270673 3.095419 3.056791 0.11531581 1.6729872 -0.6947395 4.6501203 0.7186936 -2.0960402 -0.0596523 0.08954442 0.567694 6.988161 -3.0692184 -3.1851094 4.0461516 -1.365313 0.20353846 2.952558 -1.8731289 0.019611903 -0.6747593 0.18102902 2.3903406 3.8702862 1.6095821 3.2494593 -0.13905063 -2.6737692 0.07281684 -2.5697756 0.020600185 0.80878556 -2.5253966 5.758147 1.2489827 -2.537515 -0.42890185 2.535983 2.7533913 2.355536 -0.6788256 -0.9391527 0.5301659 7.1244507 3.825889 -2.1882422 -3.4208019 0.25962186 1.7628868 -3.6721768 0.4025636 2.9874473 3.1903603 -0.1534005 -0.57030416 2.3394802 1.0678457 3.4953969 3.82105 2.952987 -0.07481712 -0.7703399 -0.59794927 2.497737 1.5385574 -0.03834197 -1.5891781 -3.9539516 -2.8608131 2.8198261 2.6735632 1.33003 1.0387447 0.65659183 0.22885022 1.5200487 2.7338839 -0.97752744 -0.13879758 -1.2332408 -0.027110532 1.6133693 1.2232544 -1.0257877 -1.2295829 1.5774314 -0.80437607 -2.705947 1.1300645 -3.3815017 2.6365073 -3.5735369 -1.8350992 -2.6112626 2.5584917 -0.81901026 2.583358 0.42742968 4.576984 -1.2557856 -0.4560098 0.09231593 0.10571435 3.3067083 0.08726496 -3.8366938 -1.8733531 0.34856674 -0.52593815 0.104928404 0.19983545 -0.115133375 -0.7898264 1.3646204 -2.447567 -1.7644156 -0.05071429 1.4948629 2.1543217 -0.23176427 1.1084856 -1.8197987 0.18096729 1.9218862 -3.7745695 0.27761787 0.31415537 0.46171957 -2.6935909 1.4418446 -0.22909811 0.97298414 -2.3196907 2.3425407 1.3589392 1.4657557 -0.19253266 -1.0498396 -0.68300086 0.6520505 3.3217173 4.789941 1.3755322 -0.5613659 -1.9346513 1.7697506 -1.4536924 -3.0494928 -1.5731304 -0.21132499 2.4365287 5.5726886 -3.2603617 2.0989318 0.03951837 4.138659 0.8336115 5.8200197 -3.5198507 4.4090495 -2.3047178 -0.51000917 -2.9415724 -0.8468316 -0.21432368 4.0136724 1.925991	L-serine O-sulfate is a non-proteinogenic L-alpha-amino acid that is the O-sulfo derivative of L-serine. It is an O-sulfoamino acid, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-serine O-sulfate(1-).
2771919	-3.8065605 1.3422093 -4.460563 -3.871452 -2.8541176 -8.429729 -4.53819 8.587184 0.09596893 0.6283772 3.14002 -9.187622 -2.497214 13.714751 6.113404 -1.8647252 6.8323426 -0.4518172 -16.46388 2.8845263 -10.047312 -4.8670163 -0.38598135 -8.987813 0.79847026 -1.304406 -4.557625 10.827115 -0.36656788 -3.099288 -2.7219555 -2.1623394 7.613624 3.5527556 2.5060298 5.074003 -0.8056292 3.0506334 1.883466 -2.095264 -0.9099654 -3.8020835 -4.7940187 -11.519375 2.0968394 -0.9500692 10.655925 -4.5799603 0.660408 5.379023 9.178946 -2.5062695 6.116056 13.32761 -1.873225 -0.06303015 -7.121767 -7.8086205 -5.2698674 -1.8159473 -2.9890156 1.5447016 -2.6866329 -3.5924706 -0.88037956 3.8385713 3.1264763 0.22746672 -2.8972213 8.645441 4.5574813 -1.3578 -2.850279 -1.0959773 -5.1708326 -4.876773 -3.8393981 8.665404 17.603237 8.105918 0.5602358 -7.8512936 -1.0040989 0.026251752 0.46769574 -3.2487051 0.8419847 -0.9100903 10.347121 -2.6817079 0.19842991 -8.147708 -2.5997427 -4.36815 -0.7906825 3.9605248 1.73425 -2.8175204 -3.3654082 2.3137944 0.45024222 -7.059795 -10.169509 -5.581867 5.057451 1.5632433 2.127542 -2.0059736 3.7456632 0.10900966 -6.2227182 -2.0251791 -4.665506 -0.44838753 10.645304 -3.512764 1.3210285 -2.2063036 10.11819 9.964305 7.063555 -3.7063913 -10.548558 -4.0637593 10.036652 -8.557181 7.1560125 6.2774587 -4.344386 4.7110243 6.2484837 -3.913528 -15.120158 3.412726 14.840097 9.549103 0.49715525 -10.331683 5.837192 10.984184 -5.908884 -3.437659 -3.7079082 9.0145645 12.748644 -5.864776 -2.3262427 5.4800034 -9.030851 -1.730675 8.676383 -6.8695445 -21.839624 1.3497065 -0.8156668 -1.1445029 9.177535 -1.1578252 -4.6851783 -5.38448 0.36365268 -0.77687454 -5.9494243 -3.1101496 8.951987 -6.9060426 9.9587345 4.3501844 -2.9905357 -4.2306824 1.2649213 2.110011 11.882579 -8.600955 6.626667 -5.0889187 4.760596 -0.5635262 -3.1142886 3.957895 7.439631 -1.1199516 -5.3231287 -5.5777335 3.9064033 -3.11029 -10.340928 7.7359185 0.5218549 -0.032070205 8.069712 -2.4342241 0.16345955 1.8065374 -13.212513 -3.585692 4.5926456 -4.5424685 -3.3695643 -2.1005366 1.0526245 -12.5406065 6.8355355 4.1537385 -0.0015832447 -0.41114652 -2.0513442 -5.001439 5.480258 2.830812 -9.37109 13.072514 1.4940182 4.3674655 10.579467 -1.1418478 -1.2249961 4.431219 -1.0650411 -1.7400961 4.866925 -12.86125 -6.9027905 -0.5384375 -7.9190564 -1.4815375 12.6566515 -9.688713 7.0941343 -10.458847 5.948226 10.276688 6.3256044 1.0008205 -2.6875598 -3.415761 -2.6024902 0.21225256 3.2024758 0.46252307 4.574507 -14.2185335 -7.8191032 2.9583626 2.9736788 -2.919941 8.902152 3.083266 -6.3282466 3.1107912 3.579041 7.1994047 11.438515 0.4127493 -6.8036313 0.25018466 5.970024 -12.248264 7.1420164 -10.501952 0.07531494 -4.15351 -4.477831 3.5501606 -12.368678 0.5352765 -3.0386262 2.3697793 2.7387629 4.963701 8.58592 -5.5744877 3.8526769 21.620909 17.755362 -4.8288226 7.1279106 6.701391 -2.7233653 -4.4761114 -14.466287 -12.665729 -13.565307 4.8794656 6.0460186 -8.944904 3.263059 -3.956194 7.4270635 0.6039648 3.0821302 2.0975456 11.8186865 -9.233582 5.8175106 -6.9879966 4.669244 3.2952526 5.430324 4.0385633	2',4',5',7'-tetrabromofluorescein(2-) is a carboxylic acid anion resulting from the removal of protons from the phenolic hydroxy group and the carboxy group of 2',4',5',7'-tetrabromofluorescein. It has a role as a fluorochrome. It is a phenolate anion and a member of benzoates. It is a conjugate base of a 2',4',5',7'-tetrabromofluorescein.
71306348	-0.6223476 3.3106985 -6.562062 -2.100127 -1.0063493 -7.6673455 -5.065217 1.8035659 -4.5826025 7.921127 5.327687 -9.410401 1.5969824 3.7391999 2.0918458 -3.5133195 5.8222837 0.6376773 -11.641712 3.4231327 -2.2829776 -4.8423576 -2.3420067 -4.8256264 -1.6942805 0.88187927 -0.6352076 6.8184032 -5.0264254 -9.366801 -1.9493238 0.67554134 2.2560115 8.089905 5.34767 4.853013 -3.278733 2.31047 -1.6180648 2.458825 -3.1051679 3.026413 3.0233502 -0.22566302 -6.8104825 0.2308889 5.149763 -2.3994906 -3.7358057 1.0801997 6.260127 0.39199615 5.28305 3.2408104 0.55511767 1.17155 -4.913657 -1.7684755 -2.1778066 -3.1829357 4.9756413 -4.4695973 0.18654987 6.622567 -5.2926292 2.4818113 2.589458 3.6018198 -1.9148488 0.8123675 0.71684086 2.8987865 -8.31971 -0.933873 -1.7270112 -4.931813 -5.8357687 3.8676207 7.056339 7.956242 -0.6751369 -5.4481997 -1.1341524 7.7373962 -0.97933245 -0.65391 2.3585384 1.6760966 8.959557 -4.2124176 -2.0194926 -2.7686446 -0.4393741 3.7052124 -1.9918119 2.7057664 2.7306852 -1.4149734 -3.86552 0.3867534 1.029227 -4.8972006 -6.34172 -0.84764725 5.3814692 1.2621863 -0.3904652 -4.6840825 0.021747485 6.4943366 -6.3396535 1.2974445 -7.9960847 -5.216583 4.7521477 -3.4811788 4.409953 2.030532 1.6153725 8.562819 3.5820553 -3.69624 -2.8480291 -0.99845076 8.942442 -9.53305 9.927258 7.3101053 -0.18911065 6.7828093 6.0127783 -0.9725869 -6.1572866 5.2096434 7.539591 -2.9498956 0.16582195 -1.549918 6.6394205 4.449407 -3.6831758 -0.09021054 1.9750531 2.8007257 12.803166 -7.5140443 -6.529195 8.86024 -9.26404 -0.97911763 5.461534 -5.546222 -7.978019 1.0604708 -0.42402947 -1.2881391 5.594648 4.081638 7.3575416 -7.3455462 -5.851291 -0.057513293 -8.408088 -1.3518311 3.2937732 -3.1465824 15.127913 8.216019 -4.745572 -4.855285 1.1777257 2.60914 7.1861305 1.5852586 0.072655976 -3.7072177 9.314387 4.7109995 -6.730289 -1.6327516 3.2980983 0.63904065 -5.409057 -4.964005 4.955593 1.5426129 -6.268987 1.2714677 1.6626995 -0.06997555 12.145972 2.607441 2.5798905 -2.6546419 -2.847816 1.3591424 4.8339252 1.3191607 1.68568 -1.2005388 -1.4069583 -8.020527 2.634781 5.011508 1.6458621 -0.04874129 3.8815098 -4.1602607 7.339176 1.3939704 0.031713396 6.7398753 4.133827 0.7980832 6.0264106 3.2297428 -1.9510515 1.8074148 1.2373512 -4.0305414 1.8091218 -7.655882 -6.055084 -1.4871528 -12.037269 -0.1522585 2.3476148 -3.1171687 -2.4461281 1.0297339 2.9914503 7.048589 -0.8843803 -2.1586976 -2.110471 2.1350167 0.4887582 -2.4694679 -1.0095195 -5.2185564 0.18614063 -5.7700987 -1.7417983 1.030252 -3.519693 -2.3700824 4.1197596 -0.7100926 -3.7050278 4.670647 5.195028 5.425701 -1.2959862 1.2399375 -2.1573207 4.12291 6.3226213 -5.4093604 -0.8424724 -5.8642206 -1.1888921 -5.4185357 -8.024173 0.8518714 -3.8481483 -2.4345706 1.7512307 4.228667 4.2556777 2.7325613 -1.8711585 -1.3077701 1.5467093 7.6537786 6.3576417 -1.2324712 1.6623535 4.2895393 -0.6644377 -2.6295078 -7.5057397 -4.204365 -1.9971223 3.4428413 4.583532 -2.349551 1.3366277 2.4407113 5.2732325 3.749357 6.5745754 -3.274052 7.794124 -0.7527208 0.48641968 -7.8588896 3.0120814 4.100202 3.6467164 3.0354881	6beta-({5-[(p-aminophenyl)imino]pentylidene}amino)penicillanic acid is penicillanic acid carrying a (p-aminophenyl)imino]pentylidene}amino substituent at the 6beta position. It has been used as a hapten in the production of a generic monoclonal antibody for determining penicillin residues in milk. It has a role as a hapten.
1489	-1.9330776 3.0362825 -2.1459594 -2.7457433 1.3788246 -3.7040455 -5.427601 1.171176 -1.8096104 -0.93926376 3.3120487 -4.133716 -0.5311321 2.0196128 0.9919484 -0.537586 1.3958023 0.9027027 -8.915834 3.2870793 -3.6604095 -2.6926124 0.8677097 -5.5502977 -0.3815435 1.3534249 -1.112699 5.6681495 -1.2809764 -3.4415722 -1.5207057 -2.5562656 4.3092012 4.806696 0.11380975 4.8189783 1.0445149 4.009509 0.20885256 0.48971835 -3.4759147 -0.68330634 1.0139908 -4.043204 -3.0148342 -2.2067614 3.7653878 -3.5822635 -0.79180175 3.1882913 3.8950381 1.0631777 4.9129443 2.7175176 1.3095019 1.3106997 -2.8038375 -2.1237898 -2.854065 -1.0116408 -0.3744431 -1.0516617 0.34445658 4.2518067 -0.62077206 0.5947856 1.4833592 0.65746844 0.13854787 2.2569423 2.276644 3.6848116 -0.38322553 0.43193597 -1.9797399 -0.8662966 -1.336284 3.8675942 4.8359313 4.534407 0.5094543 -3.369959 -0.11779314 -0.37413362 -0.09400971 -1.4213233 -0.93367535 1.903747 6.821743 -0.8050801 -1.079879 -2.370112 1.3091596 1.8341312 1.0420558 1.6316704 -1.2621378 -0.008721277 -3.3362398 1.0095134 1.3665144 -1.2251236 -4.784615 -2.8632464 -0.38317227 1.6576394 -0.451374 -1.6958021 1.0802677 3.126048 -1.810361 -2.678935 -3.6969054 -1.6402977 2.3044562 -1.7079645 2.1255145 2.2559907 -1.163795 3.6125572 2.800134 -2.5958593 -4.015217 -1.3043364 2.8062372 -4.5714736 4.056611 3.5923438 -0.63181347 1.1016765 3.7638612 -2.492762 -5.225112 3.6106942 5.274092 2.900695 -0.28099805 -0.8255923 4.9454565 1.7847617 -1.2564459 -0.09389563 -0.012913898 1.4642758 5.736415 -8.625662 -2.84477 3.7741988 -4.5321665 0.9938281 4.37216 -1.7308496 -5.5119195 0.5939537 0.10675198 1.6188248 5.733088 1.2360324 1.6878433 -3.0515895 -3.3794737 -0.8194062 -4.0616875 -1.9851949 3.436918 -3.6015644 8.193474 4.1481423 -3.435189 0.12696615 0.121067226 0.60345405 4.6465034 -2.0969863 2.3427718 -2.7826822 4.562721 -0.5085444 -4.6206384 -1.9841528 3.411418 0.33611315 -4.088543 -1.1306993 4.5860314 2.013829 -4.7566304 2.3159695 -0.41228497 1.6824768 5.9087086 1.9102712 -0.3138721 -1.1100255 -3.3679967 -0.9582615 2.1610653 -0.7803539 0.04057059 -1.5838441 -0.52650857 -4.4399023 2.6837838 2.4485323 0.28560746 -1.0121051 -1.6594863 -0.57314205 2.3356302 0.830985 -3.3721142 4.009383 2.4984636 -1.8007989 4.689068 -0.08971649 -3.5729253 -0.27453914 0.40270358 -0.32586896 2.9228883 -3.4540975 -5.214978 0.26818207 -5.4429517 -0.0575592 2.184104 -2.8929157 0.194031 -0.87785566 2.274789 4.8556576 0.2505268 -1.6359694 -1.356546 1.2497333 2.9541528 1.1022744 -2.2663033 1.645646 0.68083155 -3.2482069 -0.38942605 1.5648729 -0.7258291 -1.9144744 3.6206846 0.3254301 -3.7904134 1.0953063 2.2280543 2.4684093 2.1665971 -1.1093173 -3.5088532 -1.9800676 3.6498425 -2.2356312 -0.21523407 -4.367641 0.3821962 -1.9896878 -1.7802613 1.7997009 -2.56088 -1.1450763 -1.2108457 -0.7329636 0.8946634 0.75903964 0.10756236 -2.3311605 2.4552362 4.532557 6.769008 -1.2900958 -0.17050342 1.8302393 -1.4452013 -0.7420717 -5.856404 -3.6776948 -2.0014796 1.6702188 2.3831685 0.48510176 2.7482576 -1.4289126 3.5621054 -0.9445352 2.561188 2.2823877 3.210567 -3.4128437 3.8246813 -1.3926507 1.2875032 1.9820123 1.9966006 2.7514627	2,4-DB is a monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a 2,4-dichlorophenoxy group. A selective post-emergence herbicide. It has a role as an agrochemical, a synthetic auxin and a phenoxy herbicide. It is an organochlorine compound, a monocarboxylic acid and an aromatic ether. It is a conjugate acid of a 4-(2,4-dichlorophenoxy)butanoate.
58978532	7.1981125 6.1964607 0.4497237 -6.581995 -3.5529397 -7.1786695 -5.2948303 2.1816955 -4.0814586 3.9141881 6.949521 -6.932246 0.79444337 0.39166856 -3.3647556 -1.7855054 3.4988198 0.5679604 -4.4246135 5.1563897 -6.672467 -1.682887 -5.6817064 -5.9631014 -5.672867 0.21423331 2.9791322 9.336053 -3.5582893 -5.4133463 1.5674566 -1.8021075 -2.340292 7.074562 8.26548 -0.05829004 0.61085117 3.5283725 0.09384817 5.016043 -5.131641 0.5147631 4.145961 0.184732 -5.307596 -1.5202454 1.7197345 -0.9295909 -1.6448495 3.9292357 7.2068586 -0.50832534 0.7030423 1.8675299 3.6033292 0.5995035 3.1148295 0.5268707 -3.757817 -0.2048551 1.0136163 -6.2012663 1.7660705 10.181701 -2.5886075 3.0672145 1.9728999 1.8021336 3.5409515 -0.50309134 -1.8365364 4.3743176 -6.2990875 -0.40671855 -1.9410536 -2.2410488 -5.596297 5.77766 1.5019983 5.981487 -8.165573 -3.0698884 -1.6209455 8.547192 3.5073695 -7.3920684 2.0054479 1.3709077 11.32126 -3.5594234 0.49028414 0.47243485 -3.2148173 5.044227 -3.297791 5.135978 -0.72420126 -1.4183753 -1.0283637 0.2863134 1.8157327 -3.3875616 -6.3409705 -1.6191124 0.47378314 0.4129734 -4.976221 -4.967916 -5.8769035 8.575153 -3.7163577 -2.7877028 -1.3136163 1.9429579 5.324083 -4.600404 0.74135345 4.459698 6.242877 4.6538243 3.1563387 0.6690792 -3.8087084 -1.6321744 4.329159 -9.387933 11.844194 7.2862873 0.6687746 4.5071435 8.369394 1.7014126 -10.584825 8.546195 7.872513 0.5401824 2.8462706 2.7158856 8.716116 3.2230413 -1.796377 -1.5077735 0.40368333 4.5472484 6.0166903 -7.472618 -3.33497 8.360494 -2.9671507 2.984438 -0.6909917 1.5324478 -4.761072 0.93011314 0.54249656 -1.3518568 5.491392 4.442626 7.021335 -3.066794 -11.579803 -0.3943257 -7.384282 -5.8536596 -3.3386111 -8.240816 12.388395 6.2746043 -6.3300276 0.08971991 -2.4099972 4.2032027 1.9711113 3.274028 -2.0594919 -2.6559186 4.959954 10.287242 -7.248784 -6.9420652 4.953965 1.7559724 -5.0823035 3.760693 5.0500574 -0.46740866 -1.0563949 0.515515 0.85857856 6.1109457 7.109761 7.6590166 2.915635 -3.4727933 -2.4292428 0.5756071 3.391884 1.1565808 1.4009888 2.6769392 0.67038184 -1.7223752 2.7248023 7.5682077 1.253121 1.7822442 4.611099 3.0391467 1.7239887 8.149346 0.8544346 -3.7945015 -0.6288558 -1.3949028 2.736167 4.311437 -3.500913 -5.6698236 0.99255276 1.2791967 2.8445296 -1.172546 -4.5748363 0.10471913 -8.21759 -1.8153532 -4.3992953 0.73549396 -5.377787 4.4978733 0.423163 -0.11506131 -2.8250272 -1.7826847 4.1855755 4.8762617 5.49489 0.8116561 -1.2262073 -0.97152644 0.07724465 -2.1927586 -2.1580832 -0.11033404 -1.4863337 -2.980553 1.5183444 1.5413824 -5.9250755 -0.6108778 7.224764 3.1677551 1.3974656 1.0996711 -0.9712577 3.3576663 4.849757 -5.7169013 0.7602944 -0.7962217 -0.950007 -0.24152666 -3.6708922 -2.12964 -0.7568196 -0.31370872 -0.4041043 -0.34782356 7.725659 1.0197723 -1.0655652 -2.5395913 2.7590244 4.177974 8.208829 -3.0179195 -0.7135024 -3.7613995 -3.495502 -3.925132 -6.2489667 -2.6488001 -2.9392297 1.6452719 3.966085 -2.7037213 -1.3813281 -4.5444937 3.6380172 0.28844458 7.9045467 -0.14644599 8.962185 -3.6999168 -1.5656438 -10.718501 -1.38584 -2.0053997 2.0425947 5.091446	Perindopril(1-) is a monocarboxylic acid anion that is the conjugate base of perindopril, obtained by deprotonation of the hydroxy group; major species at pH 7.3. It is a conjugate base of a perindopril.
28125539	-4.0019803 6.9481473 -1.6950146 -3.4390957 2.6087744 -7.269315 -10.581745 -1.0856329 -2.6608164 0.8156538 9.451555 -6.1472616 0.040940605 10.380374 0.6886843 1.5297686 3.609128 -2.6465006 -14.224701 8.150618 -10.946907 -0.8283024 2.7871883 -8.148682 -5.3799863 -2.351212 -0.3687339 9.208905 0.30064502 -2.4666731 -0.74695385 0.66709393 4.758287 7.5855675 -0.75722075 4.579308 6.842756 2.7292278 -0.16574568 -1.6619545 -4.2386684 1.8885034 -1.6827619 -6.494893 -4.2425823 -7.8262196 7.907469 -6.051632 1.838549 3.1663866 7.9443913 3.70709 6.2035155 0.848796 0.5444016 2.1778662 -1.0801232 -5.753944 -6.8704123 -3.2434525 -0.7933699 -0.27798298 0.20462844 3.9366336 -0.7624872 1.9205297 3.0790832 0.24641621 3.2391684 4.05381 -2.4446645 6.465547 -1.8888918 1.7948556 -5.6556726 -1.3410269 -5.064861 6.7823153 8.932287 5.7908545 4.972359 -2.8932002 -0.10481036 -1.1675743 1.5451889 -4.0686693 0.6421201 0.64587665 12.50458 -0.2667684 -7.5409994 -10.699272 1.6692526 2.73067 1.4055507 2.6875634 4.199883 0.59305817 -5.0883875 2.4856982 2.4510496 -2.6196504 -2.5181413 -2.8559396 -0.6197162 3.7593732 0.39951926 -2.4549458 0.17794485 5.870483 -4.5688214 -6.110508 -4.224505 -2.8617365 1.5895914 -3.8411372 -0.9176272 3.128867 0.8255047 1.81335 5.8555136 -5.546437 -7.6977367 -3.357698 5.7392907 -8.370377 11.24276 6.9743567 0.585065 2.8316495 6.0821357 -2.9362972 -11.958014 7.7261796 7.655641 6.6869473 -2.2247612 -4.9968452 3.4423225 3.998545 -2.3504157 1.5013 1.2106559 5.366271 11.922732 -14.178588 -3.465315 5.120165 -8.077516 2.818363 5.9999046 -5.5710254 -9.275663 5.321973 -0.6413845 -0.89728236 5.6236796 3.6788595 2.3162758 -6.716711 -0.6016937 -1.0902306 -4.7685776 -2.5940547 1.1334268 -5.660002 14.498127 3.8705466 -5.572821 -3.5075853 -1.1471337 0.11479619 9.53137 -1.2773134 7.058464 -8.76694 7.7913847 -0.8714934 -5.403115 0.23341121 8.601032 2.0273454 -3.3564148 -2.8768206 8.70646 0.24326965 -10.017897 4.361151 1.2827365 2.2820747 12.695293 0.9763037 0.5292074 -7.399935 -2.8018515 -4.610743 3.2495239 -2.8176117 -2.3733413 1.7428876 2.78556 -4.4825788 3.5576718 3.6686695 -0.47812852 3.389986 -3.519516 -1.345923 7.4225917 4.289054 -4.5747347 4.9899282 1.7417587 4.860273 6.1030235 5.563278 -5.022817 6.598233 -3.100262 -1.2686701 6.342345 -11.222689 -9.082458 -5.015332 -8.099656 -1.1307322 5.7250605 -2.3224163 2.7143884 -2.0460954 4.9504085 15.279211 1.4846293 -4.8209834 -1.0361634 3.4197052 -1.5531477 2.995057 0.060348757 1.4436036 0.7527436 -2.1975882 -0.38082528 3.4946089 -0.15265764 -1.271073 6.023988 1.6223983 -7.776959 0.52664095 0.289984 7.936936 9.182234 -2.997997 -9.5526285 1.1794417 2.1528287 -6.8689475 2.3330956 -3.1542814 -2.9424384 0.5717 -4.277804 2.771019 -5.5592666 -2.8769312 -2.0876162 1.0746486 1.0792166 2.7322233 4.8213873 -4.4688168 3.8908882 7.461178 17.25118 -6.654586 3.825288 3.5189126 0.07752586 -1.3447287 -11.335579 -6.1415153 -10.726912 8.525711 5.772908 -0.9127756 2.1873848 -6.628463 1.8722181 -0.8793745 5.5833874 4.7711115 8.569451 -6.8881397 3.714115 -7.467292 -1.1964834 6.6238847 0.86291355 5.2812786	(S)-haloxyfop-methyl is a methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is the (much less active) enantiomer of the proherbicide haloxyfop-P-methyl. It derives from a (S)-haloxyfop. It is an enantiomer of a haloxyfop-P-methyl.
5546	-0.023207009 9.4350195 -3.5466015 -3.3639739 3.2629526 -6.389559 -10.312429 4.9220138 -1.0524075 5.576012 5.287974 -8.805984 0.11610233 9.3125105 3.1338632 -3.6171336 0.81200725 -0.46904206 -12.98664 2.0657563 -3.924783 -1.6271768 -4.2292566 -3.3589003 -3.6350493 -0.8006964 -3.7189007 4.534245 0.26145917 -5.20354 1.2927014 2.913165 2.3927064 5.571752 4.7969866 3.287014 0.06093271 2.2453396 4.3733764 -5.1917048 -0.95910466 2.899691 -1.6406255 -2.9666944 -5.321504 -2.0462615 5.4600325 -1.6119359 1.6223998 3.0617409 5.195928 -0.5931164 2.302472 3.7374058 -1.9497736 -1.1632147 -0.6200064 -5.6874824 -5.411134 -3.700057 -1.0665152 0.044483446 1.9790483 1.0765444 -3.6582386 -0.23907198 -1.2680848 2.4350607 -3.723919 6.2488313 0.59933805 0.1493731 -7.410139 -1.6508391 -2.0810525 2.4720397 -3.8145876 7.177763 5.441343 6.2933855 0.931558 -4.138121 2.7915094 2.9477594 -3.5536487 1.2729731 2.332685 -0.25873 5.1197844 -5.1431093 -3.8248007 -7.665199 0.04970541 -1.7013488 -0.0049032196 0.6583021 -1.0008341 -1.6168603 -3.3103962 0.7997892 -1.4640963 -4.0030956 -5.358846 -0.51285803 3.0843358 0.13583995 3.9102712 -0.76153976 1.5393384 1.7431903 -5.1187024 -3.2997265 -5.5030937 -5.8886185 11.144847 -3.7701864 5.101692 2.7638028 5.169137 6.5190353 4.5925584 -2.855336 -9.934377 -0.31118292 8.958274 -3.2524195 11.240625 3.888729 -2.2625017 3.320637 4.921758 1.8336085 -8.438871 3.1227338 10.437524 2.3464963 -1.6435428 -2.8219242 4.3901176 6.1519933 -0.4154653 -3.8164349 -1.0452847 6.8320456 7.3975253 -2.6743011 -4.066766 5.5143285 -11.163781 0.8097097 10.493193 -2.7896059 -14.400796 0.6620212 -4.1532497 0.17601909 6.193932 2.0109425 1.6101255 -9.102878 1.9799087 -3.1041558 -7.623778 -3.8436513 4.8275156 -6.092387 11.900913 4.198122 1.5289819 -2.2309794 -0.81636286 -5.535603 8.675194 -3.3978555 4.88529 -2.737357 2.7837794 -2.3298376 0.91257715 0.920074 3.1820278 -2.877441 0.7441782 -4.469306 8.073162 0.19458178 -4.2730794 2.2541463 0.58776265 -2.127944 10.934001 -2.7478383 -3.0472713 -2.330955 -5.6714063 -1.4542927 -2.2720032 -3.9475894 0.07083163 -3.2890043 4.2821336 -7.9270062 2.7668915 3.6404922 1.3047324 2.864521 0.9381014 -4.766341 10.28103 2.197994 -1.7429574 10.892324 4.3842025 9.797602 4.4429545 6.2633696 1.6148555 7.4096704 -3.218408 -3.095738 2.0301754 -18.716496 -5.728547 -0.384206 -9.003821 -1.9056509 6.4856186 -9.055424 3.1197886 -4.821955 -1.3667619 8.413336 0.86700153 -3.2492495 -2.1834867 2.6762538 2.3679717 -1.362565 5.5575347 -0.64291346 1.7364483 -8.007708 -4.288128 0.8497064 -0.98991096 -2.4048998 3.4801621 -0.76311135 0.03931266 1.2994528 2.3894274 3.4864025 5.183275 1.3171318 -1.4194429 3.815316 2.8148084 -7.7056384 1.0925658 -7.415034 -2.6590786 -2.3974383 -7.2606864 7.1040707 -4.2434764 -0.010143995 -2.9108784 3.1864805 -0.5725789 5.7536273 0.69933546 3.33432 2.959055 4.485306 11.348358 -5.7841663 7.054051 0.61473113 -1.4863133 -0.8224077 -1.3268698 -6.960721 0.42953217 5.298087 1.1804987 -4.1640453 3.9686704 -0.9497099 0.486749 -6.0079885 1.0447931 -0.3766912 4.2971697 -3.3949754 -0.11133492 -5.307752 1.5879241 3.4072933 -4.3929844 -0.012555778	Triamterene is pteridine substituted at positions 2, 4 and 7 with amino groups and at position 6 with a phenyl group. A sodium channel blocker, it is used as a diuretic in the treatment of hypertension and oedema. It has a role as a diuretic and a sodium channel blocker.
132282048	3.613084 5.810569 -3.153419 -1.7751797 -4.4087768 -4.6434274 -7.172657 -0.19803466 5.808462 5.2102995 5.3659554 -3.168939 -3.8801954 11.8930435 0.9789348 -0.39295343 10.520595 -0.01576095 -8.853534 3.84097 -2.053893 -11.178918 -11.609914 2.0702438 -6.583302 -0.9759689 -2.0647821 10.587708 0.42526573 -4.55815 3.407327 -3.9083345 0.04088559 5.0690894 9.608389 -0.87738 -0.3800853 5.359745 -4.8843765 -3.0754006 -6.353662 4.7553 10.424616 -1.6328421 -0.18588579 -6.4453874 2.6783774 -3.8836372 -2.6067328 1.4741269 7.7896867 -6.035232 6.826956 0.22379905 1.6088166 7.0763445 -4.1140046 4.991057 -2.4668958 0.33709317 8.290864 -5.5822525 -5.461913 11.931739 -1.4988672 -1.2845051 5.050395 4.561165 1.5597781 -0.61754763 -4.3193293 -2.1506777 -3.2661948 0.10061917 4.7523427 -3.307301 -2.9620836 11.338373 5.971736 5.9623804 -3.7013302 -1.6136451 2.8513966 7.2983513 0.30227625 -6.5594716 5.4841046 -4.705442 13.935043 -5.161897 -0.24862516 -0.074725255 -3.700548 -0.1711941 -8.63012 4.2053485 2.210679 2.1302338 -2.317684 -1.59152 3.431116 -8.822001 -9.715813 -0.056273423 6.874304 6.089836 -2.8195457 -7.2529855 -3.47897 5.193072 -5.897183 4.5583577 4.607902 -1.2789192 10.22208 -3.8113613 -3.899674 -2.316041 7.9924245 5.686316 1.9013687 1.6682909 -4.1942754 -1.1159565 8.205637 -12.654726 10.153506 3.5092163 -3.0990868 8.643006 0.30062112 2.0298278 -9.623126 4.781185 14.202712 4.359706 6.3970556 2.603596 6.437832 7.8929706 -0.3554395 -1.0704463 -0.2732618 2.6878443 1.1691222 -3.9536374 -5.071939 7.0533233 -6.441899 -3.9542618 -1.4529816 -1.0820571 -7.909934 2.5895185 3.756468 -1.8119285 5.79296 3.3936334 3.5729144 -3.4479296 -6.401271 2.045598 -5.655126 -2.6137545 -4.61257 -1.8111908 13.226137 3.4114337 -9.095154 -5.5715466 2.3657868 4.804579 4.4835205 -0.025969759 -4.9849286 -1.7978009 -0.17686352 6.1585236 0.29530978 5.7522583 -5.8662186 4.9390225 -9.665112 -3.8302655 1.3916205 -0.7136634 -4.634218 4.14712 3.1037998 0.78874123 6.922528 3.367636 2.4354796 -0.34900388 1.7763577 -0.8703727 7.1315913 -1.7445436 2.0082 5.193405 1.8831989 -1.9012061 2.3446739 11.676121 5.14236 3.546145 4.1274514 -2.5333939 3.9190452 6.245825 1.9896038 -2.7362223 -3.1219168 -7.2162914 -0.37435144 2.290266 1.9316005 -2.6893451 -2.053824 1.3147994 4.1974316 -7.1789284 -2.6936963 -0.657349 -1.2890598 -8.545793 -0.21909231 -2.6583738 2.387649 1.8299842 1.2233788 0.28093472 8.507936 -1.2623346 2.3461711 3.0180254 0.4998291 1.348298 -3.548705 -7.470477 -4.2150702 -5.7967634 -9.99389 2.3437614 -1.9631209 -3.7485986 3.5940866 4.4365396 -4.5155015 -8.561161 4.953032 3.6596975 -0.26028872 2.8633957 -0.060899287 5.797009 5.4736333 -3.515907 0.056803107 -1.5049069 -6.8244343 -0.79758686 -3.2452514 -0.009819545 -5.1004667 -5.1703377 -0.81102943 -0.67869604 4.3010907 0.50484014 2.2601016 -3.3606539 -0.4019059 8.038225 7.9482384 -2.2558045 -0.5476035 2.64023 -4.957383 -2.6394057 -13.27379 -3.1044455 -4.1744156 5.812731 1.7012767 -6.734098 -10.827209 -1.3691177 6.968571 3.0050993 3.642328 -1.4497609 13.601001 1.5974158 0.29635876 -13.328465 2.9603527 -3.7804754 0.16056766 7.906013	Jacobine N-oxide is a pyrrolizine alkaloid that is jacobine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite and an insecticide. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary amine oxide, a tertiary alcohol and a spiro-epoxide. It derives from a jacobine.
117072652	2.385009 7.948567 -1.6825309 -2.2670915 -2.9654875 -14.888762 -4.22826 -0.12754363 5.435249 5.7857723 4.259163 -7.359912 -4.359381 12.930115 4.6896553 0.5609138 9.53841 -3.0859914 -17.016884 10.19669 -6.685062 -11.289683 -8.208456 -5.6027827 -6.7169237 2.5561335 0.5381076 12.555725 -0.022185564 -4.9518027 1.186786 0.78266597 3.2086732 8.873559 12.569013 0.67400074 -2.204677 6.88784 -1.3541515 -0.5693679 -9.902771 4.2265534 5.940474 -2.4377737 -0.10742304 -3.2482948 3.6624174 -0.43946472 -2.5622358 13.131769 7.387828 -4.092782 6.6036835 0.7574087 6.956512 5.484948 -5.100027 5.2593985 -3.5159557 0.39294726 2.4831421 -5.285155 -3.7413585 8.100071 -5.368981 -1.0683329 2.8336573 5.8482957 0.2186158 -3.4740026 -0.8063373 5.2498517 -5.793556 0.97496086 2.0937896 -9.036238 -11.802218 12.823781 5.852872 7.216421 -4.5617986 -6.8470592 -2.1599178 5.969006 3.5646203 -6.6495543 5.287726 -2.5516312 12.381171 -5.984648 2.3236632 -4.04884 -4.355119 3.325623 -2.673436 0.7341248 2.6183503 1.798356 -4.6650248 -3.8318477 4.1396146 -9.57449 -13.486473 -0.7168716 10.909587 4.4869313 -6.0142703 -6.8887286 -3.417076 5.6837854 -8.348737 1.6749367 5.320621 -1.9012789 12.316864 -9.897365 0.50826806 2.5159662 8.031498 9.083766 5.556578 2.5273044 -8.782121 -5.303449 10.565068 -15.708682 13.826952 7.625606 -8.886533 7.6949034 2.9252388 2.9880302 -13.04982 7.135653 17.562756 6.4153156 5.9055543 -0.13391963 10.710749 12.025936 -7.506992 -0.49454308 1.7088361 5.025371 12.137636 -6.7533383 -7.589439 8.603359 -9.293878 2.577751 5.1665406 -1.3582885 -10.938073 1.7361897 1.2084321 1.7809306 13.585846 4.250737 8.929446 -7.255979 -12.633862 1.5808514 -7.796976 -2.552688 -2.4824834 -4.234379 20.411837 5.917147 -8.28086 -4.793843 1.677578 5.659868 6.6483636 -0.75165063 -2.3022463 -1.8438343 5.431888 9.083773 -3.9191198 4.351807 -3.0939093 3.5342941 -12.174088 -1.2991521 4.3312974 -3.2336247 -1.7043643 -3.3552063 1.327728 1.2214433 8.769531 4.421348 4.67712 -0.009215027 -1.7395256 3.4034472 6.6354446 -0.19516365 0.98667246 2.167939 3.496014 -3.9902964 6.0798473 10.036811 5.1985855 3.319669 0.808592 -0.05475121 2.5383277 7.8495946 0.9670023 1.5636195 -5.0054584 -4.0121098 2.5409274 5.7849507 -0.908332 -1.8534038 0.35424733 -2.9721265 2.3672388 -8.678477 -5.0920844 3.198096 -3.1956797 -9.233744 -2.9823756 -0.12750266 1.8746114 1.4860693 2.3377087 4.325782 5.4098873 -0.0029422697 -1.797968 3.8302438 4.9675236 1.0771748 -5.2919173 -7.1364536 -5.6585417 -5.8110957 -5.8602777 2.06549 -0.756007 -2.2686055 2.7754345 0.5244996 -3.0020146 -4.9219847 3.9067504 4.956154 -3.8538704 4.618555 1.676327 7.7971935 5.350122 -11.025629 -0.96277416 0.9671412 -7.355508 -2.5434377 -3.495599 1.2464595 -7.7673564 -5.234347 3.2840989 0.11899289 6.6409054 1.0453683 0.13180092 -1.5889969 -1.3360829 9.088791 13.658811 2.621489 -0.11035387 -1.9222602 0.6156707 -2.119258 -8.368746 -8.32028 0.108855814 3.0192766 5.2404394 -10.485897 -7.080522 -3.1916203 12.664842 4.395963 1.8804586 -4.543851 16.174715 -0.8772203 -0.15879469 -12.983608 2.2641232 -6.06393 5.242552 6.383456	16alpha-hydroxyestrone 16-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 16alpha-hydroxyestrone in which the hydroxy hydrogen at position 16 has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 17-oxo steroid, a 3-hydroxy steroid, a member of phenols and a beta-D-glucosiduronic acid. It derives from a 16alpha-hydroxyestrone. It is a conjugate acid of a 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide)(1-).
5850	8.900288 4.604731 -1.3756647 -3.2080278 -0.35228002 3.2747126 -5.9650016 0.622519 -4.537355 4.0791554 4.4812326 -4.2451696 0.42309424 3.5177906 -3.029551 1.4013968 4.5129156 2.4014714 2.9961305 2.160337 -1.4001812 3.104067 -6.9568176 -5.464367 -1.907936 2.6850085 -0.9900765 10.168219 -3.542272 0.2320165 2.124588 -0.23918378 -2.7657762 3.5146208 4.727213 -3.1654685 -1.6995716 3.846756 -0.27494377 -2.3985643 -4.4096146 -1.1110225 5.49872 1.6510078 -2.5641422 -3.3602128 2.9581988 -5.543783 -1.9270134 -1.342694 2.9749181 -1.7118683 1.2691847 -0.29876947 0.84409094 1.0714437 0.20951238 4.313968 -0.7449799 -0.29073736 3.506407 -5.5405555 -3.4327362 9.938773 4.7412663 2.9949026 -3.0287979 -2.0213876 1.8536651 0.1443317 -2.0027213 -0.45760128 -0.03230881 -0.6571691 2.2515042 -2.502822 -3.0256555 8.272426 4.8988786 1.6984525 -3.1703162 -0.9669391 -1.647793 5.342268 0.6665301 -2.8019626 1.3453246 -1.4298314 15.4173355 -5.178615 -0.24307927 -0.23745257 -1.5394769 3.231774 -5.9779005 3.3810432 0.20615801 -2.1121485 1.5153131 4.6325974 2.7749636 -4.6175313 -5.874881 1.3779386 -3.8811414 5.3196354 -4.6193223 -5.8797355 -0.7467104 6.7880583 -3.7022462 5.4021893 0.67633665 1.0242139 2.2658045 -1.1272092 -3.358193 0.06819707 4.0234046 4.2548537 2.154935 1.5874573 -1.6827459 -2.6907213 5.2452955 -9.442626 7.467985 1.3298376 2.3725798 7.7878118 2.0667534 -2.9733195 -5.5570407 4.962953 4.0939627 1.0126295 5.739032 3.0905612 3.0172768 1.6679833 -3.6090379 2.2892652 2.003964 1.1278645 0.2868904 -4.5106373 -3.3719764 8.401316 -2.3128772 2.463628 -2.8120732 -1.4526973 0.24187762 -1.3121146 0.03669773 -0.5630718 -1.1331762 3.353458 6.1299276 -0.8563472 -4.8850727 1.2631338 -8.618281 -4.070043 -3.9588037 -1.277685 5.052576 4.645552 -1.2788787 0.97611606 1.2248609 1.7129315 2.3873773 3.0006003 -2.8789623 1.9272673 -0.42514357 4.911016 -6.64109 -0.089248955 -0.61823523 5.650102 -4.073845 -2.658437 3.4279447 1.5501953 0.89356494 0.6724093 -0.93471307 5.599577 5.4980726 7.2165074 4.419822 -0.80645776 -3.9860063 -1.5197728 0.3633414 1.9813306 2.362195 3.8543537 1.8766316 -2.7498865 4.983294 6.8273606 3.9801936 0.82297057 1.0811448 2.0869486 -1.3779162 7.6717362 -3.1544302 -4.701076 -0.23017219 -2.5065756 0.060661018 1.0438356 -1.2928845 -7.573282 2.0642774 1.8770616 4.333709 -0.6620012 -3.049529 -2.3859565 -4.233307 -6.154576 -0.3876668 -2.8478148 -1.344046 3.74332 0.60716724 0.55656886 2.5929666 -2.0320828 2.9446318 6.636403 2.4471133 1.7723522 -1.9601786 -0.27738437 -2.6976268 -5.841799 -3.2762187 -0.3635593 -5.86232 1.4052457 5.8830833 2.7496684 -1.8147463 0.10283835 1.7647494 4.6291614 2.9977477 -2.9998734 -0.522043 3.8546321 5.927709 -6.664313 -1.3334055 -4.710022 -4.026715 2.3833313 -1.5307065 -1.9058032 -1.5371543 -2.6163244 -3.3901417 -3.601777 6.2380347 3.480632 -1.7092367 -2.6528993 3.9997182 6.506991 3.3417766 -4.085791 -5.6694365 -4.7072697 -3.6755977 -6.251729 -7.9341784 -4.1810784 -7.7525554 -2.0972872 1.378583 -1.8003308 1.9419048 -4.7946944 1.1443884 0.8840685 3.7627497 1.3590579 4.095558 3.0469368 3.7057748 -8.344074 1.3782485 -1.76273 -1.1043613 5.3598957	Pentolinium ion is a dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension. It contains a pyrrolidinium ion.
107738	0.30468222 1.2168974 0.8716869 -3.2029724 1.586817 -4.747927 -1.0559428 0.76445186 -2.9920704 1.6353012 4.2996726 -4.304732 0.6088107 2.2636473 -0.4134944 -2.477035 -1.2914429 -0.09056021 -7.2548394 2.016641 -2.5179884 -4.884248 0.036123484 -2.5934896 -2.278144 2.1128578 -0.0050767325 5.777337 -1.1186211 -6.1993656 -0.7792398 -4.9174933 -2.3067067 2.1554224 3.2163053 3.7725291 -1.4911513 7.2271457 1.3624449 5.243947 -3.1749356 -1.0778886 -1.6083248 -1.3104513 -5.8462906 1.1084577 1.7442775 -0.6806038 -0.007892236 1.5874171 4.783347 -0.06219557 3.7330961 0.085486874 4.255741 -1.8907584 2.307859 -0.6116364 -1.9455042 -2.386508 0.8892588 -4.3141766 2.4324086 3.9445963 -1.0185235 2.6033516 2.008993 -0.18490326 2.607779 -2.502575 -0.17871946 2.5365713 -4.319586 1.8964738 -0.91053987 0.82808095 -4.657984 1.2729648 0.74446803 3.9088113 -2.1299675 -0.95988965 -1.8969306 2.8428113 2.0633159 -1.5989939 1.6514363 2.414464 3.779004 0.058963966 -2.0516489 1.469144 1.7539234 0.680372 -1.9824582 2.5864754 2.8181832 0.59292644 1.0970824 0.15087476 1.9976496 -0.6916044 -0.76304394 -1.4959928 -6.3287573 -0.1312225 -1.2174681 -3.905316 1.2763385 5.613088 -4.111435 -1.3754964 -6.1446424 -0.6528059 2.4991956 4.4047947 0.87687963 2.898542 1.3847941 1.6286752 4.999853 -1.6350427 -1.5807333 -0.4961289 0.67656183 -9.514926 6.6766934 8.252929 0.13220382 3.7373405 4.7047644 -2.1605325 -4.10983 2.5536022 2.3976786 1.8230989 0.87783456 0.34969318 8.282033 1.2855122 -3.2547638 0.8471433 -0.789768 1.6790413 6.4365716 -6.123661 0.83715194 3.6627712 -2.280431 0.5981415 0.9833912 -0.0853975 -7.8433833 0.46899378 -1.2091129 2.0002346 2.1540422 3.6146533 7.173376 -1.3084383 -4.770377 3.7824976 -1.96385 -4.8176217 2.0902152 -3.2869902 2.9880905 5.1973853 -2.3007174 3.7519238 3.778248 6.02563 1.1855216 4.4159036 0.23810485 0.2996855 8.699322 3.280107 -3.6530306 -5.6290035 3.0659564 0.71815276 -3.499929 -2.659155 2.9218426 0.65913004 -6.527263 3.32518 0.6951775 3.215803 6.3027887 7.6164627 0.94921505 -1.8062948 -0.44853124 -0.7941927 2.196889 3.7507777 1.1799779 0.14737704 -3.5928814 -0.91578144 0.91153276 1.0698968 2.0456452 0.4025759 2.1990254 0.054092452 2.8667216 2.9223533 -2.0863836 -0.5131664 0.17428143 -1.4863105 -0.27051258 1.2454908 -2.507837 -0.22770031 3.916149 -0.17477044 -0.58583283 3.792267 -3.0333567 1.6747749 -6.319423 -0.8505222 -2.1165552 1.7472371 -1.45021 0.8810215 5.0419602 3.132006 -2.8062215 -4.526803 4.1173058 1.5531311 5.137194 -1.2569709 -3.7988412 -0.5931123 0.17564353 2.0268438 1.2458873 -1.0871705 1.8312858 -1.3447866 -0.65748507 1.6447792 -2.0231826 0.4020472 2.4322453 3.7595892 -0.71450734 -0.10376038 0.09756013 -0.097818986 3.4947147 -0.47906706 -0.5567956 -2.288817 3.1068063 -3.4495752 0.27108225 -2.80342 4.0055723 2.2655892 0.64217997 -1.9426061 3.7189944 -1.1031055 -2.540832 -0.36374694 4.239316 4.6471367 3.4709418 1.7510562 -0.14616154 -1.7383034 0.01562795 -3.76786 -2.3610902 -0.18434644 -1.1120888 0.98833907 2.5498495 1.7961439 3.607216 -2.6408896 0.72928244 -1.4670947 6.9689693 2.5745356 3.570623 -3.5637405 1.335047 -6.912133 -2.0270517 3.2304735 2.9275177 3.422942	O-propanoylcarnitine is an O-acylcarnitine compound having propanoyl as the acyl substituent. It has a role as an analgesic, an antirheumatic drug, a cardiotonic drug, a peripheral nervous system drug and a human metabolite. It derives from a propionic acid.
9543329	-0.3581465 1.0027059 -0.2572444 -2.1725862 -0.20669955 -0.9734777 -0.43314222 0.3139693 -1.6084175 0.34994805 1.9217591 -2.8797317 0.1572166 0.54861283 0.30754715 -0.5950613 -0.65795624 -1.4231172 -2.6017473 1.0546308 -2.3815134 -1.1692833 -0.8066444 -1.6700428 -0.9833473 0.2400575 1.0899596 2.2709966 -0.7791432 -1.5736752 0.7957541 -0.95926666 -1.3217657 1.9572434 2.1560173 1.6244731 -0.6228779 0.8063884 -0.77031505 1.223895 -0.5410321 -0.97133696 -1.1980473 -0.8655242 -1.8530507 -0.36533177 1.0803282 0.057548746 0.4524574 2.5286083 1.5482401 0.6350011 0.42046216 0.83205104 0.38412225 -0.3466525 1.7611028 0.6491954 -0.7978848 -1.6980128 -0.33199814 -1.8323445 2.0738697 1.7822385 -0.6630414 0.3882717 1.5555191 0.99660516 -0.63617 -0.5262567 0.045813784 1.8455714 -2.9715238 -0.16706578 -1.1573962 -0.508009 -1.4002956 0.87237746 0.9321928 2.1801019 -1.191122 0.4988043 -1.4831647 1.9508258 0.9287511 -1.4680758 -0.13491933 0.2128202 2.8557565 -0.7658909 -1.2008585 -0.11756356 -0.34727252 0.571773 0.14583427 1.513579 -0.23247334 1.0357563 -0.6457031 1.1064845 0.97286254 -0.5840375 -0.82873863 0.1336708 0.22458136 -0.52150244 -1.2728546 0.2009672 -0.42910975 1.3566765 -1.7056999 -1.7490522 -1.9466674 -0.08313486 0.034207422 -0.5339955 0.44188258 1.3098845 -0.37012354 1.9435437 0.8372585 0.53041995 -0.52108115 0.6332038 -0.0553796 -1.9583972 2.2520983 2.0315752 -0.73696387 0.40255016 2.7494867 -0.9623593 -1.9787786 1.3002654 0.28458595 -0.946584 -0.90686905 0.10491384 3.1827476 0.68785095 -1.5511367 -0.9586524 -0.6492667 1.0413016 1.7160711 -3.4187407 -0.91112214 1.4136248 -1.7523597 -0.216244 -0.26052868 -0.4721261 -2.3994622 1.8653224 -0.08820396 -1.3788953 0.39017746 1.0842636 1.2909918 -1.2645339 -1.0059414 -0.0308161 -1.1422142 -1.8071481 1.1656072 -0.55991757 1.8626932 1.355098 -0.45810688 -0.6138294 -0.9882387 1.8776723 0.38973686 0.13518816 -0.59924626 -1.1396854 1.6338382 2.0289044 -2.9683926 -2.9933643 1.0282291 -0.21831982 -0.58869314 1.0323987 1.4091725 0.6461873 -0.4335824 0.8146315 0.048642874 1.9705541 1.1325635 1.9818408 0.122070454 -1.2516229 0.04301136 -0.16865748 0.6154832 0.6673317 1.1492441 -0.0037114546 0.110542275 -0.1921904 0.5556264 1.5628127 -0.8935221 -0.68365383 0.5924412 0.11362873 0.5871215 0.43238184 0.11630273 -0.31071654 -0.80645037 -0.10382834 -0.06905478 0.7107845 -0.831902 0.70012873 0.20357865 0.04684023 -0.14352605 -0.266133 -0.77816343 0.53807086 -2.203093 0.31632695 0.11013271 0.64570475 -1.4112372 1.2113591 -0.14767817 1.3150403 -1.7001171 -1.0145994 1.467276 -0.35463294 0.63283 -0.16234288 -0.042451166 -0.5207422 -0.7336233 1.6181332 1.41637 -0.60630816 1.4458249 0.5859007 -0.67139804 -0.3792228 -0.72235066 0.8603952 1.1281824 0.8170671 0.18144181 1.0232366 -0.9805647 -0.7733442 0.7482182 -0.41794986 0.1999426 0.9264109 0.7368714 -0.50020003 -0.82775074 0.3238092 0.6200768 1.480518 1.502317 0.7234212 1.5045017 0.0016752407 0.36293173 -1.355171 -0.6316277 0.42810997 1.8423831 -0.17044249 1.2973404 0.856159 0.6761188 -0.5539194 -1.7354853 0.110647045 -0.55974376 1.0070323 2.6651506 0.26472485 -0.53574365 0.5775135 1.3382293 0.109998815 2.1539578 0.011329405 1.4362451 -2.18042 -1.0751289 -2.586617 -1.0516472 0.5589589 0.31765154 0.51656985	N-hydroxy-2-methylpropanamine is a member of the class of hydroxylamines resulting from the replacement of one of the hydrogens attached to the amino group of 2-methylpropanamine by a hydroxy group. It has a role as a bacterial metabolite. It derives from a hydroxylamine and a 2-methylpropanamine.
7058075	1.8220539 2.5068638 2.2649229 -6.2523756 0.8494543 -3.9576485 -1.3897804 5.000212 -3.8973227 3.116327 3.4364812 -6.423276 -0.19627094 -3.0606177 -2.1511273 -4.2705355 -1.7461569 3.8404748 -6.039618 -0.42742774 -5.16797 -3.5122564 -1.3497604 -10.944929 -1.534733 7.076658 1.0877326 6.3239956 -4.219784 -4.437683 -0.20202418 -4.9221816 0.041329253 4.671445 5.1509194 4.071892 -4.373943 11.902729 -2.1003437 6.970272 -2.866159 -7.6429005 0.41440722 -0.82620174 -7.8086414 0.6176934 -2.2192166 2.6613147 -0.951341 5.129998 5.4234786 2.5889788 4.873087 4.8372135 3.7117841 -5.4685774 1.8321786 -1.6158215 0.57785904 -2.1368058 -1.4635429 -7.7489753 0.46610028 8.455651 4.667265 -0.105578244 -0.6188461 -1.1483531 2.4319105 -2.3914237 0.3036173 -1.0493157 -3.2570574 4.0418277 -2.7137978 -0.7127777 -0.33615774 4.12665 0.26276776 0.48111054 -5.144559 -3.2036881 -0.29815915 4.076399 1.9757483 0.21518672 2.1424763 3.604303 7.879347 -3.8323805 1.2778307 5.897848 4.0540876 -0.8802218 0.08383238 -1.2192762 1.096051 -0.21926326 3.3062859 5.973108 4.3830338 3.5419233 -4.3822064 -0.97619927 -7.5472355 4.143065 1.694598 1.417091 3.7772033 6.629371 -3.778951 5.138948 -5.971538 -1.2475843 1.876778 -1.4247894 0.023512304 2.028275 4.0542126 7.8896055 9.588121 2.835531 -6.662388 -0.68457407 1.9094385 -10.380064 5.039045 7.67816 1.0597062 3.9165852 8.727161 -6.284646 -3.0170436 2.7334542 5.083299 -1.1849911 4.4096055 1.7031757 11.615308 -0.9334651 -5.8904195 1.5171279 0.82118607 4.8213196 8.986289 -11.41027 -4.4563637 8.917994 -5.8846927 1.8219784 3.417785 -0.1544751 -5.1641874 1.477974 -4.4453206 3.4848754 5.8116174 7.9027166 11.397086 0.20634225 -8.602849 1.8110824 -4.6000185 -6.2465873 5.8483653 -0.00078784674 4.6762924 7.353037 -3.6358063 6.290019 3.0869553 5.88807 -0.67787313 0.3861968 -1.7516309 -1.1164714 10.1619215 4.2057004 -9.111282 -10.588266 1.6911083 0.6064674 -3.9956565 1.4606422 5.163606 3.061175 -1.5991668 1.0449073 3.9102783 7.367146 3.2206144 10.265169 -2.8957891 0.57543087 -2.3841128 2.0181272 0.6842837 5.8886046 4.040947 0.6155198 -6.8219337 -1.1278661 3.4903536 4.52158 1.1768079 -7.00765 0.9060013 0.74074227 0.18112716 0.9901773 -3.2983055 -0.66038203 3.552957 -7.6368623 0.93988985 -2.1090353 -7.111199 -1.6200817 6.775117 -2.7003043 -2.451564 4.128853 -4.5485964 4.375127 -14.136159 0.8345878 -2.9646277 0.8100655 -5.44548 5.31959 -0.87748927 1.3051062 -5.2236767 -2.9769397 0.33861616 0.3060973 9.264442 0.33153075 -2.7435403 1.933217 0.09361175 -3.240393 1.6207306 -2.3840656 3.5083675 2.3912396 2.3782585 -1.300074 -3.3159273 5.294182 5.7451487 -0.9024519 -1.3407482 2.106423 1.0570487 -2.3594809 5.0678706 -6.7736607 -5.7349257 -4.2307563 1.0941652 -5.512069 0.40223566 -3.02058 3.970605 0.07022402 0.8595155 -5.544145 6.260563 -2.8229673 -5.160096 -1.9435439 2.9732077 3.1917953 1.1698874 8.8132305 -2.3167865 -4.0553746 4.043975 -3.7980382 -4.6513987 -1.3475232 -2.5889838 -3.8739207 7.2205863 1.8760332 1.2564663 -0.17597635 5.322114 4.398433 7.604518 2.253388 4.45 0.22927374 2.4739053 -6.2381506 4.5370107 -0.46206355 5.1618514 4.6479115	16-hydroxyhexadecanoate is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 16-hydroxyhexadecanoic acid (also known as 16-hydroxypalmitic acid or juniperic acid). It has a role as a plant metabolite. It derives from a hexadecanoate. It is a conjugate base of a 16-hydroxyhexadecanoic acid.
1989	0.87586486 3.393888 -3.0063365 -4.3741117 -0.27514428 -5.6676283 -4.9726763 3.70245 -4.4190154 3.901554 6.9387712 -5.157189 -0.35001102 1.914927 1.4325259 -2.0873764 3.6348276 -0.73123324 -5.7832236 4.5080943 -6.206561 -2.6473417 -3.7469912 -4.8410006 -0.66114444 -0.70363784 3.0231214 7.8827987 -3.3623946 -3.9859633 -0.012948236 -0.59471196 0.88925993 6.388406 2.5048888 3.496866 1.2980607 2.4512463 1.3177392 1.0219421 -3.5993285 3.4041674 4.7244506 0.08660762 -2.974043 -1.6654446 6.3691287 -3.4645472 -5.369775 5.382009 6.506301 1.9244941 3.2086406 2.588133 0.7603861 2.4841306 -1.957357 1.6762135 -4.1750226 -1.3963672 5.237956 -1.2790442 0.4263099 1.6200426 -5.018003 4.39454 1.7824235 1.9303143 1.3371335 1.0456243 0.90375185 1.2664447 -3.5503867 0.067474276 -2.0159512 -2.7946172 -5.630188 6.4145308 6.5104623 7.5500207 -3.1154013 -4.9809833 -1.7775952 4.8117046 2.36842 -4.5265136 -1.0635811 -1.0575302 9.4609165 -1.8494049 -1.0437742 -4.0182753 -3.420488 6.2767067 -1.7150612 3.6259887 3.3028622 -3.5659301 -6.0223827 1.112329 -1.7556728 -4.0315714 -8.1192465 -0.52728057 3.7125456 -0.007912748 -5.0161953 -5.539014 -1.2307816 5.391459 -6.956068 -1.344912 -0.5325078 -1.0497934 5.442719 -3.8695023 3.865186 3.6598792 0.9754195 8.73345 0.4934141 -1.4337692 -3.0715704 -3.7567115 7.0795493 -4.5033674 8.947412 3.219449 -0.11587751 5.6282973 5.6969843 3.05948 -9.605764 7.8581486 6.12482 0.1543964 1.2806029 -3.2245653 5.0468664 6.14135 -1.5564042 -2.1609476 0.13763395 3.5824769 6.3616476 -5.2837625 -4.632646 7.047538 -4.2464232 0.5293118 3.4017694 -2.7912157 -3.8522363 1.1891797 1.1126703 -3.2198176 3.8600795 -0.20772399 3.655806 -4.861411 -4.4805055 -2.1394165 -7.9173274 -2.0176196 0.78919417 -5.7553406 8.829476 4.614502 -5.743194 -4.0809655 -0.731778 -0.4610257 5.7225757 0.4641034 -0.32465336 -1.5533078 3.4215887 5.0828958 -5.069624 -1.0697149 5.262292 2.6326184 -4.474742 2.6271784 2.9133224 2.1656945 -2.1462064 1.1660907 -1.4990971 1.2082647 8.426516 1.4423965 4.8903046 -1.8245525 -3.4252172 -1.7853799 4.3528805 0.044793747 0.1556238 0.17961958 -0.009072907 -8.036113 2.7447863 6.733804 1.0870789 4.4896927 2.7224584 1.1325607 4.1650977 7.3591294 -1.6455172 2.8552694 0.23085907 1.9078138 5.4333715 3.1006958 -2.4769027 -3.1242783 -2.6797452 0.68035597 2.7151759 -3.402507 -8.188623 -2.2454796 -1.9114461 -0.9577175 2.5628748 -0.03771487 0.21958089 2.8345091 -3.1073623 4.9079137 0.14429331 -1.3364713 -0.12932721 4.1315546 -0.7483248 0.44834065 -0.30415562 -2.4452655 -0.67314714 -2.6112044 -3.300717 -0.12116417 -5.3482904 -1.2985895 6.159141 0.2854462 -4.905676 0.56785333 3.081294 4.6000876 5.3584137 0.82623136 -6.7765555 2.5144985 3.683286 -2.729818 1.3447123 -4.836434 -2.264056 -1.6208911 -2.6409101 2.9616032 -5.021112 -2.020015 -1.140411 2.8865895 4.3136525 4.224279 0.80841285 -1.9624077 1.3183281 7.112546 8.50745 -6.2725983 -2.0950723 0.5125102 0.56651914 -1.6072252 -8.6813 -5.1225176 -2.038912 4.998443 3.7131681 -5.78762 2.5075998 -2.2459092 5.242069 -0.29128343 6.1612935 -2.361488 5.9676 -1.4387555 -0.50215334 -7.1544886 0.50689006 0.7149626 1.489552 5.3940053	Acetohexamide is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a p-acetylphenylsulfonyl group, while a hydrogen attached to the other nitrogen is replaced by a cyclohexyl group. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a N-sulfonylurea and a member of acetophenones.
90659849	0.9313439 8.125414 -5.9232826 -4.7236953 -1.3133649 -3.3470557 -9.507253 2.4769366 -1.8336055 1.5042903 6.42568 -8.380086 2.4845266 13.687318 2.3373625 -3.3010728 5.128383 0.7535521 -11.6998625 5.7904797 -3.1188188 -1.7137139 0.59353185 -6.1461787 -3.0252671 -0.9807196 -1.9639184 8.250929 -3.2827933 -6.252342 -0.7528013 1.6397779 4.307721 9.12941 2.4895666 7.1414113 0.617609 2.7566578 2.1117992 -0.97700393 -0.98952734 1.8568146 2.4336417 -5.7457795 -2.8888154 -2.6593087 9.476196 -6.7441387 1.230913 2.4251814 6.239269 -1.2727876 5.1199465 5.544395 0.17499414 2.165903 -1.0732362 -6.6489825 -5.975018 -1.7773212 -0.57857645 -3.0586982 -1.6631508 5.744452 -3.457361 0.044171274 -1.1565844 5.5792756 -2.510074 3.208703 1.7245691 3.228377 -4.463682 -3.347527 -2.7745578 -1.9920048 -6.1532454 8.811328 11.228452 10.230309 1.6060624 -5.351072 3.3482044 4.3121405 -0.713867 0.4575132 0.9979205 -0.043239743 10.416508 -6.963018 -6.856072 -5.858921 1.884045 0.86739033 -0.41339087 5.1273904 0.98879296 0.5460304 -3.351531 1.6410868 0.37907723 -10.514127 -7.3583364 -2.973316 4.002552 1.0857954 1.0158345 -4.8012605 -0.5414917 5.1322966 -3.1211374 -2.397322 -7.6317024 -7.417411 5.6420794 -3.90764 3.7286453 1.3442879 1.0731882 6.676892 4.361385 -3.5587518 -6.2851973 -2.60105 8.122009 -8.52133 11.138462 2.483655 -0.27223295 4.901335 6.003913 -1.2692553 -11.174366 4.222618 10.894487 2.797242 0.16328898 -1.4751318 6.3605328 9.579813 -3.4123282 -1.498658 -3.7239656 3.1062732 10.127882 -8.257281 -5.8003407 7.433257 -8.703328 1.8800288 7.9849977 -4.1270266 -13.447664 1.9863122 -2.7584805 -2.7962363 5.125059 3.8610463 1.2965167 -10.847927 -2.6378756 -0.03554967 -8.801053 -2.5475457 3.8891072 -6.3130794 13.780964 7.737721 -2.7670274 -0.68623704 -0.74094844 -1.7057086 8.978856 -0.4277639 4.2607327 -4.023639 5.0844116 1.8386313 -2.412706 3.0907483 6.7519484 -0.47882432 -3.9549959 -3.9948492 4.271114 -1.636134 -9.803505 6.9646435 -0.7789743 -0.14832275 11.9038515 0.4298473 0.12459807 -4.29818 -3.5514288 -3.5549958 1.558083 -3.9938707 0.5247262 -1.7529302 2.8676937 -8.455677 1.7399542 3.4572504 -1.1400164 4.320022 0.20766485 -3.1594412 8.14916 3.7648482 -1.423748 10.587036 5.975863 5.1369057 6.894307 3.6729894 -1.132477 4.731653 -2.0937626 -0.85933524 3.9704602 -13.958863 -6.971817 -1.9568868 -10.404574 -1.584057 10.70955 -9.179365 2.7670436 -6.543931 4.4860806 11.309989 3.1448166 -6.524804 -0.44632486 2.8278644 -0.056415506 1.3251843 1.8698308 0.5160698 1.7002044 -7.5270724 -6.371425 1.7149088 -3.6742773 -3.739838 8.144496 2.5270567 -5.289722 -0.19519646 2.7360258 5.479811 5.0389977 -3.668374 -3.826121 0.655205 6.1428065 -3.492334 0.94357216 -10.685982 -0.1336842 -3.2465658 -7.819231 6.5327935 -7.447811 0.08081567 -2.6407566 0.5123256 0.4116287 5.7849355 0.8310798 -0.41958517 4.1870294 9.655391 11.290635 -8.15622 4.0202165 5.0665736 -1.0343618 -2.7165458 -9.487487 -7.058272 -4.832621 7.8236547 3.3483026 -2.441693 3.865599 -0.50473464 4.713659 -3.179163 3.4663503 2.0147092 8.141487 -5.318432 3.6884975 -6.334488 3.1086574 5.7722507 -1.2064986 3.7659085	MS-566 is a member of the class of thienotriazolodiazepines that is the methyl ester of [(6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. It is a member of monochlorobenzenes, a thienotriazolodiazepine and a methyl ester. It is an enantiomer of a MS-417.
160717	-2.6167498 2.6070597 -2.965145 -2.868162 -1.4277507 -5.6839013 -4.291224 1.2043871 0.47500008 0.000950858 7.2069225 -8.723427 1.6739464 12.208453 5.843404 -0.6975813 5.0265512 1.9916904 -10.47948 3.975028 -1.3218955 -5.558185 2.7058063 -4.766396 1.5479459 -0.75079393 -1.20305 8.249753 -2.8339157 -3.5801136 0.006750047 -0.23158237 3.2621555 4.954837 0.16542068 4.7926126 -0.6607586 1.613133 1.090724 -2.8928525 0.086214006 1.2531472 -0.60055876 -8.783137 2.6701725 -3.610223 7.749486 -4.732097 3.0500185 5.7659807 5.790237 -1.7147206 2.541867 4.8890944 -1.8055515 2.590013 -5.746077 -4.4774203 -2.3646688 -1.3634114 -4.2644486 -0.9048055 -3.3921037 1.641089 -1.9520061 -2.3717287 1.7560867 3.7936068 -2.918065 6.1563163 4.597953 -0.19355166 -0.44596118 -0.7442193 -2.4045193 -4.6949644 -7.212887 10.254166 10.069608 10.014178 0.69959724 -3.893808 0.07127559 0.9511196 0.54280084 -0.37220183 -1.061736 -4.6152997 9.684401 -4.2168164 -2.5611296 -4.5650487 -1.0298101 0.059073135 1.9190401 2.8907573 2.9013622 1.4575671 -3.9969225 0.8971181 -1.2408918 -8.485619 -7.591282 -1.5657445 5.427989 0.5748908 -0.74177665 -5.244155 1.5454806 -0.46640855 -3.974786 -3.1468313 -2.553875 -1.0640988 6.551215 -2.5143027 1.8271167 -2.2039526 2.0451727 6.054089 5.1278625 -0.6124923 -4.7262454 -2.0978515 7.993805 -6.3409524 6.3933597 3.8049235 -3.359265 2.1215825 3.4132514 0.56089455 -8.447816 -1.7860135 10.359534 5.797718 -0.5594819 -1.7599738 3.8461986 9.541602 -5.320286 -1.9617903 -5.1427665 2.6534986 8.213721 -6.4951687 -3.5393162 -0.5582207 -6.168307 1.8348747 8.32467 -3.3612366 -15.510691 3.5677893 -1.6220086 1.947343 6.16112 0.649308 -2.046835 -7.8378363 -2.090915 1.0753264 -3.178352 -1.5835569 7.684981 -4.097639 8.581085 4.697737 -1.7981815 -4.7565713 -0.27394682 0.6513462 5.1380606 -2.541957 1.2933277 -2.5154397 3.723519 1.8613334 -2.2580087 4.3482943 4.1682143 -0.86506283 -6.9417696 -4.344538 2.4540489 -2.853035 -7.0814414 5.9771433 -0.42132643 1.2942734 2.0824244 0.34213132 1.5704813 -0.2902545 -6.9208503 -2.3774972 3.1037993 -4.1050277 -0.98828775 -1.148757 2.2623947 -7.6475854 2.303069 2.5653822 -1.1678884 1.5287174 -1.762652 -3.6464772 4.697597 1.5029546 -0.115489684 8.866683 0.7333068 1.1029563 3.7801156 -0.09790207 0.07373295 5.288776 -0.059461415 -2.3796012 2.2760139 -7.803761 -4.533275 -0.82974786 -5.9663796 -2.2979457 7.2599406 -4.2735095 1.7493404 -6.8136225 4.6221814 10.23504 3.3469956 -4.3870606 -2.4446664 0.28433713 -2.4032412 0.6040567 2.5584252 -3.0937288 -0.79312265 -6.2112083 -5.799831 0.13272615 0.5865868 -3.7312925 4.2196007 -0.67410266 -2.1760912 -0.4180203 1.6023238 6.0894566 4.2908597 -0.36182946 -2.6175456 -1.2590318 2.2757158 -3.92792 1.8564484 -6.1490374 0.35067856 -6.7115254 -6.549344 4.385742 -6.0593314 0.9700452 1.1466048 1.1411684 -0.44092044 4.1158204 2.4217482 -2.716651 0.44095677 10.368964 8.818857 -2.637281 4.680208 4.70981 2.7859101 -2.2585897 -10.161384 -6.9607825 -5.816811 6.9664397 7.1668043 -5.5217977 3.029857 0.1372434 7.5047827 1.1852553 -0.5927521 1.2378132 6.9161134 -2.6915655 1.9765285 -5.4242487 3.2714083 -1.2646286 1.5930578 6.4627237	Questin is a dihydroxyanthraquinone that is 1,6-dihyroxy-9,10-anthraquinone which is substituted by a methyl group at position 3 and a methoxy group at position 8. It derives from an emodin. It is a conjugate acid of a questin-2-olate.
5054	-1.1579851 1.0147489 -0.4123357 -1.5555979 1.1992218 -4.0975676 -2.0339565 1.1389384 -2.1965036 0.7384732 2.4607637 -2.5406399 1.1719502 3.370584 3.0477965 -0.2059069 1.3160726 0.30684072 -4.165478 1.8091279 -1.4083707 -2.3298378 0.76010716 -2.9758961 1.3583103 -0.4062999 -0.4184146 2.3229237 -1.0276506 -0.9659054 -0.8562557 -0.9716825 1.1341867 1.1034191 -0.66675013 1.3492397 0.91149807 0.50538176 -0.054734997 -0.765672 -1.4267412 0.6612689 1.062731 -2.0747523 -0.26817212 -0.8736279 3.2145438 -1.059015 0.3742974 2.9344506 2.590567 0.5947651 0.71783274 0.903195 -1.7352116 0.9065813 -2.847394 -1.9163262 -1.4280127 -0.00057719275 -1.6424081 -0.6695067 0.037181165 0.048501045 0.012292424 -0.42381227 -0.33627033 -0.2918426 -1.6322405 1.8187093 1.2780861 1.1951975 0.018865645 0.91282123 -1.1098855 -2.088284 -2.2131875 3.4139137 2.3565125 2.2258005 1.3156645 -1.4921871 -0.33037478 -0.427505 -0.4899646 -0.8680241 0.81807935 -1.5702776 3.7227893 -0.8525589 0.01250755 -3.4648066 -0.46941048 0.30852807 0.6169158 0.3246593 -0.28836203 0.592975 -3.6696792 -0.13411972 -0.40643132 -2.3316755 -2.8945377 -1.238171 2.356793 0.7453732 -0.68462837 -1.8448552 1.0206819 -0.9970491 -1.5828139 -2.0685737 -0.9064232 -0.4606361 2.932415 -2.2055855 1.6770015 -0.78682965 0.2373873 2.560864 0.627498 0.05387469 -2.1505342 -1.1723623 3.6815414 -2.5487764 0.6864852 2.9290473 -0.31335276 0.037736513 1.1510488 0.3093827 -2.985815 -1.1494406 3.1963909 2.2692773 -0.9460441 -1.8351063 1.1706829 1.8100517 -1.1281292 -0.11105752 -0.53171074 1.866402 4.851199 -2.9936676 -0.35735637 -0.21163455 -2.5973399 0.8417843 4.303049 -2.0928824 -5.605313 1.2082696 -1.3591373 1.3187116 1.9265151 -0.27208456 -0.2744939 -3.647761 -0.5653466 -0.53943175 -0.5545569 -1.1489269 2.6210966 -0.8486298 4.9566627 1.3472991 -0.61261255 -2.6897311 -0.43361047 0.12133919 2.9572108 -0.5436393 1.5962456 -1.4593801 1.6820552 -0.14550216 -2.6400154 1.0364159 2.8650815 -0.44144014 -3.807096 -0.7980965 2.016501 -0.32597053 -2.697445 0.5289379 -1.2224767 1.3952277 2.8809721 -0.78863364 -0.014757615 -0.40798473 -3.3823547 -0.43490887 2.3272638 -0.7805761 -0.7804626 -0.98415357 1.0166038 -4.275703 1.3921428 1.0235555 -0.3765931 -1.0469818 -0.07377507 -0.7675629 2.4731445 1.3367039 0.12286719 2.7570982 -0.021615282 -0.1572783 1.8536761 0.16267556 -1.0810155 1.1001364 -0.27069792 -1.9408476 0.78109413 -3.530399 -2.2834368 -1.2828181 -2.8958368 -0.1673823 2.2228303 -0.71466434 -0.531165 -1.7387391 1.3918205 3.7261682 1.2215408 -0.49679172 -1.7090931 0.0749089 -1.8159443 0.7268714 0.64748394 -1.6693207 0.04196576 -1.1716319 -1.3388298 0.22637205 0.39923084 -1.1026694 0.55154246 -0.6418667 -1.1776501 1.2649677 0.442973 3.2000983 0.2732822 0.34737802 -1.4770966 -0.493438 0.9926992 -1.9661801 -0.37935624 -2.174811 -0.52777183 -1.6134354 -2.7776291 1.5528159 -3.3141766 -0.980805 -0.50852203 0.6596916 0.18791349 2.2354913 0.88187915 -0.909419 -0.12334496 4.3254776 3.5314076 -1.3501015 1.6355051 2.37488 0.53088963 -0.30028796 -2.5867727 -3.1529977 -1.8518345 2.4896386 2.157144 -1.6492115 2.1745782 -0.32909966 2.590274 0.55273056 0.73277444 0.5836612 2.326261 -0.5338152 0.417186 -2.0102725 1.4275259 -1.6727334 0.9719329 1.0554829	Resorcinol is a benzenediol that is benzene dihydroxylated at positions 1 and 3. It has a role as an erythropoietin inhibitor and a sensitiser. It is a benzenediol and a member of resorcinols.
56927953	-2.8204226 6.410957 -3.4000468 -2.0858984 -7.3958406 -13.982883 1.6312356 -1.2738585 11.581572 10.799533 6.7435064 -5.9429474 -12.410855 19.21109 6.531414 -0.6469017 17.116922 -7.8841977 -34.1655 11.131235 -6.9058175 -26.978247 -14.885071 3.4314737 -11.360809 4.8570914 -2.3056056 15.085179 3.4516282 -15.174676 7.8239555 -5.790683 -4.1555576 14.717333 27.053345 -3.0815523 -7.9815507 17.229853 -10.14574 -6.579145 -14.755027 10.732198 5.5398583 -10.738553 -4.0188727 -6.7200437 -1.4920273 4.3359776 2.751743 22.41319 10.061178 -12.899036 15.2130575 -2.394128 14.102547 10.539778 -11.643735 13.692755 -9.888712 0.039873093 8.613512 -5.465988 -2.0607574 24.837677 -7.7661214 -5.1883197 9.720778 12.100313 2.2077248 -9.364916 -10.115913 1.3035845 -21.13247 4.090701 6.2567987 -6.2875986 -16.555481 17.668156 4.920597 11.394359 -12.661756 -0.9945637 -0.59089464 12.035743 4.199392 -8.603297 11.4854145 -8.504924 16.850805 -8.802681 -0.9339884 5.116378 -3.79367 -0.48893023 -8.827218 6.1558065 4.574207 9.496564 6.636647 -8.120099 11.95417 -14.420241 -15.965237 3.718215 16.1612 10.896148 -2.5888395 -11.419264 -7.983863 11.291234 -14.102549 6.2870135 2.639669 -8.082497 22.290564 -11.542427 1.6046697 3.5543785 11.736666 10.60644 6.300296 8.076065 -10.253823 -0.17553534 13.566301 -29.312597 23.308104 4.886902 -13.628551 16.02774 3.9432337 1.4077839 -23.179844 18.566074 29.148373 7.7337656 11.611891 1.884488 18.807667 22.063301 -8.903923 -2.6215508 -5.785514 0.9947163 12.570316 -4.944364 -11.388368 17.324055 -18.80491 -2.0284083 1.5426252 4.0448923 -22.295258 6.088673 -1.0353166 -1.8359691 21.642117 8.013114 17.66591 -14.238452 -17.562729 3.5414248 -11.286373 -0.39102665 0.3315127 -0.7063232 31.883131 15.994809 -21.964525 -5.8062186 11.455503 22.343287 4.8817816 2.7876217 -11.092526 -5.6309614 6.9785404 15.182018 -2.6336436 1.6282761 -16.938522 2.879115 -16.149717 -1.1331594 1.1899573 -10.904589 -6.3344383 2.155071 5.5467634 -1.3752674 6.707111 9.425568 1.9849503 6.2686954 10.709387 0.46229637 8.415049 -1.9601215 2.0673833 10.106768 5.120822 -0.9437733 7.5247355 20.871408 7.8095 2.487578 1.7913098 1.0440778 1.6832145 8.586007 3.2771063 -4.477793 -4.816228 -13.767156 -1.9659448 8.699909 5.876807 4.183402 -1.5004772 -1.4610327 -1.109435 -10.497238 -0.27808112 8.099637 -6.825944 -14.542879 -13.287916 2.0892518 5.5029764 4.705921 4.7217584 1.1527717 5.538727 0.43484673 -4.8490357 0.56006545 8.533345 -4.125333 -15.756527 -14.64275 -6.0672193 -0.6926761 -6.56863 1.3075439 2.4149501 -1.684867 0.9981525 -0.80039704 -2.6359496 -14.2686615 9.777746 1.6322035 -8.616418 14.531409 6.647459 10.896341 5.983242 -14.417987 -2.018874 7.070023 -14.548014 -0.7297457 -9.118984 -6.220026 -3.8281584 -2.3381436 6.4183674 0.22975868 13.986795 -1.1010207 4.837904 -12.330384 -0.9489814 4.8465247 13.260048 3.634638 -1.9770559 -0.36568865 2.118021 -1.1594746 -14.161829 -8.86313 -1.5959826 10.736506 4.9845047 -13.995561 -13.561112 -5.131897 20.391943 8.79994 0.3799491 -14.1370735 27.641773 -1.6191009 -5.548596 -24.942356 0.6055513 -5.917987 5.7231236 11.346488	Erythromycin C(1+) is an erythromycin cation that is the conjugate acid of erythromycin C, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It is a conjugate acid of an erythromycin C.
9543540	-1.0741534 6.8136106 -1.238495 -7.123032 3.3865654 -7.5132675 -6.62627 5.874188 -6.5538616 2.686615 4.3924036 -4.6611366 2.4157612 -1.0279044 2.1118436 -5.088577 2.166701 1.8330772 -9.502128 3.7832346 -5.904172 -4.375372 -0.781559 -9.08384 1.3105047 2.0344033 1.1210815 5.825661 -3.706834 -8.567845 -2.0377824 -3.942861 2.379591 4.749128 0.648167 6.5658484 1.0087463 7.671066 0.4078077 4.641395 -4.876268 -0.041677497 2.7160416 -3.023701 -7.5285325 -1.5999985 4.3408923 -1.3777791 -3.4163759 4.9876566 8.581125 2.3020327 4.941925 3.7938333 -0.94488335 -3.5689116 -0.027700737 -3.6065378 -4.3810225 -1.7501746 1.4139543 -1.6686019 2.019981 3.3697288 -0.73039407 4.143162 -0.344306 0.6241442 -1.163327 2.2505279 0.5869827 3.7061634 -5.8842545 2.7548146 -3.8038597 -0.5780846 -3.3088946 3.8307133 3.8000052 7.461348 -1.7390149 -5.0758266 -0.7545626 3.926324 -0.7887881 -2.110771 1.4128305 -0.97575665 8.508475 -2.2783437 -0.7942943 -2.7296054 0.47047642 4.5150433 1.6662393 0.8963593 0.8440838 -1.3415588 -6.3355565 1.9536785 -1.0719596 -0.088300936 -5.2018156 -2.3215175 -0.81537926 1.0616055 0.6457163 -5.5008497 2.5663033 4.369936 -5.733085 -2.809302 -6.87999 -1.2695286 4.5412073 -3.4676075 4.0171847 3.7596698 0.47941732 7.970232 3.9612136 -2.223434 -5.6030493 -1.3703443 9.2523365 -8.794954 7.1363378 8.049331 1.0933456 2.9180977 9.463105 -1.443274 -6.481768 5.122733 5.94931 0.6916168 -3.7160244 -5.026522 5.9182615 3.5985851 -1.2630899 -0.5610802 0.8975832 5.182025 12.3067 -10.516588 -3.17223 5.3055673 -8.298717 1.562886 10.567945 -5.79852 -10.520047 2.5393288 -3.444371 -0.23549151 5.080423 2.12686 6.661607 -7.962338 -6.117096 -1.3913007 -7.0834208 -4.5917516 6.900428 -3.353763 11.095729 6.8332114 -5.2908716 -2.1180236 -0.5589959 -0.30117324 5.3036385 0.06374675 3.8642273 -4.6500597 8.468409 1.914144 -10.631184 -5.806091 9.273735 -0.7536637 -5.2167006 1.6609228 6.4904537 4.1498017 -7.5117354 2.9266872 -1.4391341 3.8630233 8.813912 1.4000665 -1.5205152 -3.491313 -6.096186 -2.2164004 3.1314564 3.6564765 1.3550475 -1.8608913 -2.9689348 -9.920745 3.2441068 3.9940023 -0.5030525 -2.058662 2.6448786 -0.68379545 5.702078 3.5994177 -1.9199362 7.6032767 2.754794 0.02191668 5.3606977 0.8113106 -7.720432 1.4262725 1.9568998 -3.1660156 2.2699687 -3.3951318 -8.714259 -0.6049046 -11.753126 2.9759123 4.793824 -1.2013975 -2.1425705 -0.22688526 -0.04907807 8.410789 -2.367254 -4.4597507 -1.9584322 1.7250526 1.8322916 -0.20374611 0.64144707 -0.8669598 1.0260465 -3.8108058 -2.1781857 -0.88063 -0.068757355 -2.4500937 4.092644 -2.447271 -5.040797 5.7357416 4.6777353 5.586088 3.4625673 -1.199813 -4.3794804 -0.25955483 7.620642 -5.2013683 -1.1139905 -7.8727736 -0.7908383 -5.495174 -4.3945723 2.2852952 -2.2879722 -1.8307843 -1.7737129 1.5072778 3.9622111 1.492558 -0.3325325 -0.93707836 4.5543637 7.8216186 8.13922 -1.6703169 0.8678101 3.2514913 2.1919065 -0.85217315 -8.342734 -5.7017965 -2.7535665 4.635038 6.2249002 -0.5513476 5.2125716 -0.8328446 5.500571 -1.5325258 7.3466225 0.07781942 6.5502763 -1.3533826 2.295209 -6.673298 4.275378 1.3061608 1.6787307 4.6590343	BML-210 is a dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and 1,2-diaminobenzene. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It derives from a suberic acid.
5366415	-0.033310644 0.03509058 0.52754104 -0.053623922 0.7606549 0.05199678 1.5223029 1.230631 -1.84441 2.2103696 3.436772 -1.0937228 1.7888541 -2.4581594 0.7463415 -1.9161801 -0.75162375 -0.8432833 -1.6646811 2.7547896 -1.8959806 -0.87534684 -2.8081927 -0.85749274 -0.6374368 0.8351102 1.2113627 -0.7837315 -0.4378882 -3.1285045 0.21828005 -0.77298063 -1.0093452 3.3540053 1.3594506 1.2166449 0.21765125 2.4506762 0.75769824 0.90128905 -0.5951644 0.1477677 -2.1492012 0.5821095 -0.15975787 0.83250797 0.87215483 -0.41362938 -2.4936376 0.90991706 3.3237977 -0.9180013 0.9665894 1.4495009 1.9018273 -0.24166183 0.9534576 1.1394303 -0.8698728 -0.082996264 1.963139 0.3963174 2.30075 1.4481575 -0.5511509 1.3831335 -0.23132159 0.030345093 -0.6532779 -0.07128708 -0.23295546 0.030622616 -4.7429976 0.34703583 -1.268437 -0.25933385 -1.416676 -2.191204 1.7342254 1.2581455 -0.08697262 -0.39488187 -1.6417185 2.8336024 0.13837421 -1.5839511 0.5852401 0.918883 0.19151787 1.5206 -0.26187032 1.3944231 -0.89580333 2.3739734 -0.87263227 0.6780549 1.7418301 -1.3014209 1.5697236 0.24366155 1.03121 0.64198273 -0.52428085 0.8758687 -0.82656074 -0.6538217 0.37791985 -0.6757406 -0.4645095 3.4979458 -2.277621 -0.35157752 -2.253416 -0.34272316 -1.2252091 0.4240579 0.824521 0.7106952 -1.8165632 1.2725602 1.9005111 -1.4039509 -0.0028666258 -1.0091316 1.6291102 -1.3410875 3.395258 -0.37227446 0.5527149 3.3005502 2.05662 -1.4754906 -1.9684916 2.8809826 -0.34569922 -2.3109777 0.31742138 -1.1329337 2.2744973 0.5580587 -0.9479979 -0.43763712 1.4582653 0.054813333 1.127419 -0.43131202 -0.8999776 1.9686738 -0.8923639 0.37188163 -0.56902814 0.06386448 -1.9759192 0.4526159 0.2329306 -2.1233258 1.2385505 -0.62066567 1.3363875 -0.9489673 -1.2283309 -1.4379987 -3.377235 0.9369918 2.5061278 -0.27752405 1.7641674 3.2387366 -2.3592913 -0.9342006 0.54620343 -0.2572527 0.90137887 0.19089875 0.7084388 -0.31668133 3.0050344 1.7974099 -1.2289429 -0.5218264 0.2005075 0.16803272 1.2457969 1.4031373 0.25995356 -0.76504457 -1.5569752 0.4858255 0.26387307 -0.75274765 1.8787249 0.7704433 -1.0099883 0.067997456 -0.4739795 0.6434702 1.8359014 0.33781084 1.0699414 0.38367757 -0.30686635 -1.4697801 2.0107632 2.4677026 -1.2641506 -1.7877681 0.83985937 0.8257185 0.5070106 1.4469944 -1.3715429 2.269014 2.462291 0.9541775 2.5470762 1.1722276 -1.8661511 1.4601393 -0.105045155 0.032039512 0.4889028 -1.4809792 -0.8603339 0.39413974 -2.5471842 -0.37382236 1.3868449 -0.06859013 0.50552565 0.37907776 -0.2868866 1.5847877 -2.3430681 0.043385502 0.56192666 1.0158584 -0.7454175 -1.0270512 -0.37911126 -0.04364141 2.9243774 0.5617596 0.9344317 -1.9145598 -0.79582167 -0.45084587 0.96286464 -0.7169219 -1.5361571 1.489766 0.85898495 1.445792 2.761045 1.660274 -0.7293345 0.19547978 0.6843682 -1.9381506 0.35094517 0.15092756 0.94108486 -0.4810858 -1.1166353 -1.3899344 -0.49743724 0.3657913 1.590696 1.4386052 3.0094109 0.5659471 0.8451581 -0.42918286 2.803393 0.74812025 0.7582212 -2.2651556 1.7922363 1.3157023 1.1040637 -0.049904518 -0.114674926 -1.8160746 -1.9941397 -0.26876947 3.2153893 -0.13641453 0.9868429 0.7013064 0.1545884 0.19237602 2.8545783 -1.5118535 1.0997255 -1.8204248 -0.37647706 -2.0069757 -1.1218619 1.7434435 2.7366717 -0.31438497	Metam-sodium is an organic sodium salt and an organosulfur insecticide. It has a role as a proherbicide, a proinsecticide, a profungicide and a pronematicide. It contains a metam(1-).
11647495	4.0947833 8.719865 1.8489187 -6.347481 2.557169 -5.9872866 -2.5233707 6.4511065 -4.601459 5.2334223 8.455488 -7.777811 0.9548377 -0.5473407 -0.84328866 -3.6656375 0.023226663 6.17715 -12.859159 1.9212112 -6.597705 -4.847398 -2.28352 -12.718305 -5.9055843 7.2395725 0.23917371 10.722025 -6.47885 -5.6350107 0.71898013 -3.3973742 -1.889045 6.7073956 10.3214 6.917688 -3.2155504 15.029095 -3.5994542 3.954848 -3.0263302 -7.8896804 -2.8199892 -4.0691934 -11.250131 1.4783663 -0.3215417 2.2429872 -0.9757485 6.1492124 9.04677 3.870597 7.0588274 5.435685 5.9622545 -8.141542 0.70860684 -0.45910746 -1.2530304 -6.1641755 -0.62550086 -12.088032 3.4222536 15.6327505 6.169073 0.6185718 0.34660313 -3.5079036 5.488856 -1.8923968 0.4853018 -0.28199273 -6.5614753 6.75062 -1.7602226 2.9525232 -3.2777717 8.456791 2.6501532 2.3560555 -6.2870293 -1.4875426 1.3328304 6.3075128 0.26692718 -1.230143 5.821661 3.924524 15.588656 -7.094892 1.1387612 4.7314043 7.2387643 -3.1888857 -1.1128422 -0.3961221 3.6185045 -1.3544791 7.3044405 7.419612 7.609296 5.808132 -6.859711 -2.288204 -8.523162 3.9402285 1.9755986 1.4437155 4.791205 10.786708 -6.834935 3.2152958 -10.18592 -1.6678821 2.9891212 -0.44674283 -4.662484 3.395391 6.855338 10.025617 13.686089 3.8341317 -9.546728 0.12286116 5.698745 -17.450542 10.169469 13.259701 -1.1822071 9.35276 12.538441 -6.832856 -5.8667693 6.413066 10.575562 -3.2565362 5.6763105 2.547508 15.431872 1.8440734 -6.824577 0.9681916 0.12128236 5.3554935 13.525787 -17.517855 -4.758272 14.279401 -11.225627 2.0224242 4.6930184 0.59207505 -9.744233 2.755208 -5.474187 5.459335 7.3683214 13.499697 17.141731 -2.4832919 -11.057681 2.7026908 -8.201593 -7.1235747 9.579126 0.1354314 8.488042 8.630112 -6.463234 7.408464 6.178949 10.490684 0.74339664 -1.1666116 -3.33891 -0.9623922 16.637531 5.027916 -9.642432 -11.591536 -0.45632598 1.8447058 -5.5659657 0.45030996 8.577324 5.2129865 -0.08016142 -0.25482947 5.6510835 7.3837132 2.0891094 14.433597 -1.7951913 -1.549638 0.21402898 3.4748054 2.3728955 5.747364 2.8881853 1.6578636 -7.915951 -0.9718594 5.3430023 3.949125 4.1342573 -5.9850273 -0.46806717 -0.797213 0.9885194 2.3604167 -3.8378816 -0.8402364 4.283992 -9.603163 -0.5839739 -1.0247864 -5.537113 -0.021867044 11.496741 -4.286236 -4.897008 5.9553614 -4.50219 6.089744 -19.155926 0.26952282 -6.5995655 0.6295934 -5.728735 6.2863536 1.2998157 3.768932 -4.701379 -4.3339577 0.5999987 -1.0537587 12.844527 -1.1432216 -6.17258 -1.6823521 -0.28582048 -2.1047983 3.8075547 -4.0121975 6.337918 4.038935 0.065989524 -3.06118 -2.5227947 9.170372 6.3545184 -0.43650836 0.36341855 2.0338552 1.5661423 -3.0863233 6.1708827 -10.612312 -7.13691 -2.9189706 2.026021 -5.6135893 -0.80891716 -4.802948 7.738921 -1.005273 2.8542066 -6.903607 7.4847794 -5.0717263 -4.3351636 -2.4680452 1.3438834 -1.6793265 4.0295267 15.170668 -4.3429403 -7.937939 7.989975 -3.2841651 -3.0052505 -1.9094191 -5.4251466 -2.3274791 10.453775 2.3167388 2.3217766 -2.3084023 7.1760297 5.6727242 6.682888 0.5912014 7.524569 -2.0502417 5.1643586 -6.8820586 2.4971607 1.7198727 4.3571825 6.2921243	1-oleyl-sn-glycero-3-phosphate is a 1-alkyl-sn-glycerol 3-phosphate in which the alkyl group is specified as oleyl. It derives from a (9Z)-octadecen-1-ol. It is a conjugate acid of a 1-oleyl-sn-glycero-3-phosphate(2-).
44602472	-0.26286265 4.8582006 -1.0963963 -5.733118 0.9622832 -8.248488 -2.1951344 3.2750018 -5.470968 3.9890497 4.568055 -5.5888543 1.3974155 -1.2904385 1.0475068 -5.161248 3.225569 0.024906438 -8.047056 4.681517 -6.5856237 -7.696141 -1.0072317 -7.3579035 -1.5229646 3.2222946 2.6183248 3.3780508 -4.354468 -8.570121 -1.9297167 -2.6035664 1.7318878 8.048851 2.5538716 6.5232205 -0.8085972 5.34641 -2.1668365 7.6803064 -5.412616 1.1418651 3.872212 -2.6643186 -8.133662 -0.65237194 3.51984 0.5222277 -2.7330198 4.3408012 5.88547 2.350319 4.1375957 4.5984874 1.1556447 1.6133724 1.8630997 -0.8131814 -2.3986156 -2.1319122 2.0446718 -3.4881325 3.8011715 6.281859 -4.6223464 2.317878 1.8171127 2.989075 -1.5665519 0.54997325 -2.3613982 6.191497 -8.868276 -1.8206348 -1.9259132 -4.6992054 -4.4937606 1.753658 2.702788 7.822957 -2.4108727 -5.5430427 -1.8936083 6.900224 2.7004185 -1.9917157 1.3047552 1.5847919 7.4314914 -0.78373617 -1.4172812 -1.4846228 -2.0663283 6.4393573 -0.22528332 3.4262922 0.7918986 1.1473275 -5.8892517 0.1986826 2.1528728 -3.918496 -4.3524923 -2.54818 3.5033715 0.012855604 -2.4513416 -4.692645 -1.0877956 7.4301524 -5.076718 -3.2621465 -7.2880697 -2.633773 4.3506675 -4.294585 5.605381 3.5144908 0.00089225173 7.5454884 3.8233066 -1.4806082 -5.511914 -1.6336755 9.000541 -10.826345 9.491465 5.983619 2.003348 5.752299 8.659635 -0.26971832 -8.161075 7.7543316 8.816743 0.10517591 -2.1245387 -2.5112243 10.177084 3.8947105 -3.9525135 -0.57180715 1.0221913 5.780713 12.520583 -11.081099 -4.412304 6.665293 -7.3553977 1.972674 5.438913 -3.9781153 -7.0801296 2.8917735 -1.9984105 -1.5213867 8.291266 3.4963992 8.135715 -9.158505 -7.5555787 -0.856935 -7.0739098 -3.7979336 2.4249527 -3.7647002 14.989036 6.639844 -6.6890435 -2.9452763 -1.242361 5.011254 5.521671 2.1229103 -0.014093846 -5.51233 10.038143 8.194065 -10.550679 -7.834707 6.885315 -0.6919449 -6.4824824 1.263058 6.722632 1.5823312 -6.3494225 2.8895884 1.1077883 2.135787 11.651005 4.228301 1.5249829 -4.271273 -2.4068444 -1.2773379 6.12754 3.4528267 0.5583845 -1.766908 -3.0729473 -6.930393 3.8508968 7.4576435 -2.6483502 -1.5711505 4.862684 1.7992258 4.57272 4.9306164 1.9812083 3.4617538 2.6220906 -1.7309147 7.011941 3.8892777 -8.166955 -0.61428 1.8920633 -1.4506481 2.8896303 -1.9453379 -6.3894963 -0.34870607 -10.793498 -0.6159923 0.6831486 2.6957219 -4.278529 2.059253 0.9676882 6.137719 -4.327095 -3.9097247 0.3283955 2.0166056 1.795953 -0.7357437 -1.1088063 -1.567356 2.7294204 -1.065572 -1.6660404 0.9518391 -0.5208635 -4.414427 2.809404 -0.764225 -5.6070457 2.5126233 7.242854 5.410007 -2.6655784 0.057962075 -3.7428782 2.2428107 8.190072 -3.9454312 1.1551462 -5.6303334 -1.6071202 -5.874892 -7.1443915 0.33710456 -2.1939123 -3.19473 2.2768881 3.4331641 7.6098633 -0.75810033 -0.20753531 -0.67631894 3.1416194 8.719727 7.9487314 -3.1614974 -0.6765413 3.2859027 -2.7306976 -2.0109165 -7.0298953 -3.1222906 -2.06979 4.923845 6.707347 -1.7953327 1.8804841 3.2748418 7.1724358 -0.3908169 12.407309 -3.8932347 8.210712 -1.3573638 -2.0319638 -10.824034 1.9744183 1.227725 5.7648454 5.0260024	Benzylpenicilloyl-butylamine is an amide formed between benzylpenicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from a benzylpenicillin.
42626465	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Lanthanum-139 atom is the stable isotope of lanthanum with relative atomic mass 138.906348, 99.9 atom percent natural abundance and nuclear spin 7/2.
49792037	4.574287 27.689432 8.918108 -15.717294 5.5957665 -44.46556 -1.1587216 13.671059 5.8684916 11.007194 12.501054 -29.579788 -12.752592 8.409543 2.0806496 -8.00337 2.4895487 0.14883186 -56.54069 17.491386 -26.058016 -31.576906 -14.731177 -34.768322 -22.764572 23.548538 5.8013153 25.274418 -9.95199 -20.597927 4.581931 -10.521463 2.0380504 26.89367 40.98728 13.285103 -14.99625 42.235867 -6.100846 15.91652 -24.486616 -14.83892 -8.609798 -6.7626715 -29.586264 1.964828 -5.225166 16.108288 -4.576103 41.453297 29.547733 5.267373 24.606916 12.972019 35.689148 -15.400949 0.6729623 11.7801285 -7.3688445 -11.466393 3.5285397 -36.658268 10.828139 38.204468 2.888146 1.4611607 4.546019 3.38831 2.285087 -13.322218 0.9995668 5.2748637 -25.884436 21.093609 -3.7520509 -3.8090305 -25.917046 27.317797 2.1740098 7.997834 -26.680546 -17.925013 -4.454182 18.183594 8.870198 -6.3737373 25.919632 12.215155 37.76197 -15.859798 3.3338585 6.394829 11.35496 0.51109046 1.0729443 -2.8614452 18.51354 2.6837487 12.367668 12.517745 27.593246 13.525839 -31.192308 -5.5491867 -2.9594543 10.085754 1.5598922 11.829261 10.86893 25.52519 -23.247997 15.026335 -11.95354 -4.458149 25.345911 -16.030865 -10.19342 15.347272 29.574806 30.175447 37.635933 13.166403 -40.381184 -4.9832444 14.311589 -53.364967 37.81742 37.94959 -16.760464 25.446861 25.641703 -4.835941 -25.425087 28.80016 48.46402 -3.0402598 19.156132 -0.8384825 49.779343 14.491448 -23.244856 1.6907295 6.300637 15.824789 55.430565 -40.778175 -20.103685 44.594864 -34.38547 6.8905993 24.094898 5.561972 -32.25881 11.353006 -11.236982 17.805765 41.213978 36.79544 55.47452 -9.548928 -42.32607 7.4644675 -27.35661 -15.914861 22.911165 -1.5801277 55.486584 24.905087 -23.323248 13.617659 20.08486 38.529606 9.329838 -3.749932 -9.684257 0.47547203 48.112206 28.972446 -29.004951 -29.939724 -13.581194 4.0724716 -25.122713 4.1333075 19.199642 3.5686288 6.1019864 -11.874581 17.08546 16.630571 15.148901 36.67107 -0.98073554 2.5550394 0.53302544 15.996915 4.5402045 15.749217 7.406712 2.5139036 -13.876466 -3.4780536 18.169859 23.608654 15.809183 -14.051565 -2.4914594 2.9872894 5.595275 15.808398 0.6814892 -4.813687 -0.85119784 -17.732712 -8.821862 11.474112 -20.346727 2.3247914 29.496534 -18.2814 -12.748868 3.9473705 -8.498689 22.244507 -42.08432 -13.177745 -24.931795 3.7524006 -7.85954 21.466713 2.0666127 9.76676 -11.055105 -3.0417867 -1.1857551 -2.0128212 39.962654 -0.33828765 -24.73601 -5.209432 -7.2643948 -9.804125 5.644673 -7.9214873 26.160175 10.166874 1.7991271 -17.286966 -9.720788 11.575848 17.806879 2.7076435 -9.338145 17.886621 11.9152975 8.204478 9.477694 -37.65191 -22.495138 2.0961056 -5.639557 -17.91716 1.7116933 -9.768902 17.064451 -3.8421059 13.743536 -8.931671 28.685947 -11.311906 -7.817138 -5.281607 0.77899945 -1.1981745 27.543352 45.016434 -12.7948675 -25.120659 23.89429 0.0059416145 -3.3700583 -11.018176 -7.245668 -4.697811 34.456707 -5.417486 -4.4707184 -8.579063 27.233572 14.516419 20.695267 -6.19363 37.935963 -7.7225113 9.618534 -36.135876 3.920963 -4.404627 22.776608 16.899448	Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t20:0/2,3-OH-26:0) is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/2,3-OH-26:0).
44558888	4.5335903 15.130224 3.6215124 -14.066201 -0.009961486 -10.882725 -12.976789 6.6430135 -17.728329 11.486179 20.454098 -11.881197 7.685448 -0.7441809 2.2263136 -8.434769 5.6574683 12.764053 -21.332815 2.413871 -5.778236 -2.2819388 2.3903568 -20.436485 -7.283477 10.128138 2.1989317 20.82378 -10.103962 -12.8759365 0.6281619 -11.177998 -5.5827823 9.046702 19.042355 13.983715 -2.818949 21.044317 -1.237431 11.243849 -1.6927977 -15.278784 -2.3279932 -6.657056 -18.225098 1.3932884 0.7499263 4.319781 -5.6701384 11.62918 18.4495 9.942852 13.440107 10.5203 5.3575315 -13.153944 -0.6457249 -1.6797045 -2.4505267 -6.583847 -0.5787758 -17.166523 -0.7694053 22.300741 7.780042 3.864609 1.9803882 -1.9974353 9.154079 -10.575864 3.8990264 -0.8138114 -10.075156 8.066021 -4.103007 4.554624 -5.771756 15.537461 7.678446 6.9430637 -8.887377 -0.52699214 3.1453817 16.97994 3.3881207 -1.3988845 2.3194842 1.2876073 23.989882 -15.206664 4.6784887 5.086626 13.854053 -2.5984094 -1.554811 -1.7235953 1.3115001 0.3277482 4.1572967 9.998418 7.3055677 3.5567994 -11.055318 -2.6908028 -15.472486 9.757484 1.3335721 -2.0464673 8.095829 15.960091 -9.373673 2.399825 -20.875673 -7.0083756 1.2991898 2.0684147 -8.817792 12.214649 10.915789 17.90928 23.312775 1.4579258 -1.4413917 -0.19497885 17.540503 -35.136257 17.441198 25.796011 -3.3060482 17.631117 22.31335 -13.981378 -10.337462 7.855408 16.142496 -5.5759563 4.022168 0.34657258 21.78237 6.978418 -9.426339 -0.14781642 2.9637442 9.406125 20.922401 -30.88968 -7.7959085 19.081497 -18.006578 0.104583606 5.4908905 -4.343099 -20.532017 6.010574 -7.2845073 4.12102 5.577499 16.810013 27.78776 -8.602306 -20.748772 6.790804 -8.2738 -12.770711 18.424856 1.3075281 10.589086 20.217545 -9.44103 10.46746 3.8720806 12.001706 0.10675765 5.000814 -0.1683271 -0.3438298 24.704166 6.5327125 -20.995026 -15.932792 5.544389 4.16555 -9.7151575 2.096779 14.396167 7.4635706 -8.395181 0.95619184 7.4168754 14.17823 5.148834 20.728262 -0.9227209 -4.114244 0.7392819 4.954933 9.896409 10.800663 10.437767 4.7793427 -5.9290733 -2.8330314 5.7960677 3.9630046 5.6227694 -11.166287 2.4745119 -5.552942 5.5845585 -0.15448016 -9.332338 5.955398 13.083929 -16.800009 6.0360622 -4.166869 -5.170763 -7.950699 14.611354 -7.7749615 -4.9569836 12.769206 -14.483395 6.929845 -35.070675 9.392369 -9.325656 -2.0496056 -10.337261 10.146164 6.6814985 7.3491063 -4.7715163 -12.315629 3.848414 2.0815074 20.148035 -3.5841966 -11.133633 -6.9123654 -3.58243 -4.304257 4.0280843 -5.5979037 0.9580902 6.7059083 0.8157464 -1.9789206 -9.065391 22.54283 14.896196 3.151777 -0.16386572 1.4989129 4.265279 -8.20398 17.439184 -10.127639 -14.038235 -11.37372 6.1562753 -10.621305 -6.673935 -6.5623403 5.642712 1.3044949 5.4735484 -7.337655 15.494859 -3.8164964 -9.237105 -6.24598 2.2100062 7.3163996 2.9105585 21.65128 -3.0676508 -0.23103127 15.7470875 -8.141651 -14.218795 3.3413389 -7.8661537 3.2612958 16.462097 13.24118 5.092329 -9.015206 13.905441 11.442378 12.442593 5.012088 12.572614 -2.634865 9.854389 -8.195188 8.322386 1.3331857 2.5535357 7.5915675	1-linolenyl-2-linoleyl-PAP is a carboxylic ester that is a modified acyl glycerol with linolenyl and linoleyl entities at C-1 and C-2, respectively; and an anilino moiety at C-3. It derives from a PAP, an alpha-linolenic acid and a linoleic acid.
91861119	-2.0635898 9.764977 5.7807636 0.36359107 1.2713976 -25.142185 2.340042 -0.9788817 15.641001 4.5448327 -1.8791751 -7.103972 -12.080434 10.155642 6.14777 -2.725043 6.449723 -9.716505 -30.277178 13.721106 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.2050831 6.614305 2.3704212 -6.7605796 2.215778 -1.1922064 4.4125423 10.64826 21.612852 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676749 -14.919445 3.769613 -2.411862 1.9644978 -3.5888467 1.0260633 -0.81063986 7.9482026 -1.18456 25.397507 8.108897 -3.349309 11.587836 0.17547323 18.08666 0.9401362 -4.9625025 10.897422 -4.13095 -2.1105661 4.8483095 -9.430393 0.4831769 6.732959 -6.5756145 -1.121744 4.0510726 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708821 6.0016317 1.5792539 -7.4808197 -18.778946 14.5426035 -2.4806962 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109304 12.039173 3.2024045 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096896 2.4569402 -0.786782 -6.3797154 10.57263 4.4618554 -0.024191007 -4.386026 10.695211 -0.5142589 -16.574554 -0.29122794 12.221345 5.652648 0.42368233 3.5835016 2.7334886 3.9864652 -8.208828 7.665515 6.616148 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029785 9.221865 12.117586 3.396108 -15.2781105 -4.696921 5.992447 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.7951472 4.718785 -12.701147 17.519434 26.729155 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.96265185 5.6210523 4.1253657 26.930302 -7.1906304 -10.440323 18.550915 -15.252853 3.3031316 12.598665 4.5629306 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.481809 22.842836 -5.5613875 -20.946596 2.0220385 -9.382184 -0.96448976 7.034372 -2.9003053 34.966328 8.239307 -10.924734 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.407963 2.4606557 14.348917 13.402825 -2.9803586 -0.24613522 -13.616086 2.661696 -12.485176 -0.47631443 1.7753136 -5.0790567 5.5634923 -11.128672 3.085444 -2.3031793 8.164759 6.5987334 2.4498444 8.263756 0.97093815 10.112075 1.5765297 1.5789735 2.1994355 2.1389039 1.7463208 -1.2668688 6.7114873 15.190017 6.910498 -1.4055619 -4.076689 0.34784514 -0.34836143 10.170877 3.3217762 -2.3562274 -10.27143 -4.705947 -6.9560122 9.837888 -2.529979 1.103887 6.3642783 -9.171962 -3.1189177 -3.2493122 0.24292322 11.618442 -4.164049 -12.765195 -11.9555435 2.1107733 6.83987 3.8187387 1.3634403 2.7606924 4.4620786 3.4438949 -3.9811432 0.8201009 14.689736 -0.3664475 -16.004538 -7.3605576 -5.6728415 -3.7692313 -2.1091952 -1.1593832 11.165529 3.496818 1.292162 -8.9001465 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.46615 -0.5014715 -18.401396 -9.218423 4.7924 -9.835399 -7.0151844 3.692604 -0.102335125 2.2739282 -5.360998 9.6117735 4.8704286 10.340719 -1.1075387 0.8502352 1.7847211 0.47953257 0.2612836 18.720427 18.864527 -0.71344286 -8.496692 8.579223 7.4902472 2.326954 -4.950394 1.59944 -0.8483984 11.908119 -10.640168 -7.5221286 -6.212194 14.596338 5.0028596 3.7617486 -6.51844 21.487717 -1.0365297 5.612374 -16.556736 -2.1216745 -4.942772 9.6094475 4.8768287	Alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->2)-alpha-D-Glcp is a glucotriose consisting of three alpha-D-glucopyranose residues joined in sequence by (1->6) and (1->2) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp.
12304080	3.2915542 4.777391 1.8289044 -10.1822605 2.9423563 -7.1590843 -3.304038 8.890708 -9.038518 4.5151057 7.4757547 -15.247705 1.2967952 -4.7559347 -3.4260306 -5.449444 -4.093076 6.9372826 -12.960951 -1.0311272 -9.528863 -6.144379 0.45191473 -20.061426 -3.110039 12.197045 0.72953475 10.896125 -8.820388 -8.261575 1.6847903 -7.2029343 -1.2190276 9.287314 8.952659 9.121053 -8.811966 20.330654 -4.2951703 12.025079 -4.5712614 -13.647751 -0.82308745 -2.7685518 -14.4932 -0.04416249 -4.241519 5.1515374 -0.98384976 10.37458 9.822174 5.834621 7.166252 8.578056 7.0638514 -10.177293 3.649315 -1.5816953 1.5149932 -4.510459 -3.6130898 -17.151773 2.8442256 19.30426 9.224156 1.3798324 -0.9780864 -2.0631843 3.2852058 -2.558408 -0.30057588 -3.0514219 -6.45482 8.654156 -3.2769732 0.42012262 -0.4368547 8.142964 1.3351266 1.8129911 -10.835977 -2.7829206 1.2458662 11.124777 3.6212537 -2.501054 5.535582 4.792773 17.992819 -7.332047 4.3221946 8.848406 7.5390453 -1.7628536 1.9287126 0.19746268 0.9157087 -0.48520648 6.732452 11.541374 8.025425 7.8889537 -7.568162 -1.5658985 -12.141744 7.5594234 1.1205822 4.7440944 4.0958667 13.404106 -6.5831413 7.5822134 -11.526447 -2.5262723 2.213688 -2.464561 -1.632514 6.6000104 9.849203 14.279887 15.930818 7.218655 -11.655075 -1.1376224 4.2158976 -18.79629 9.925826 15.994979 1.316974 7.0055995 17.2812 -9.214735 -6.3343077 6.1199636 9.925014 -4.057234 6.578576 4.9083138 20.322706 -3.1657662 -10.757993 1.984148 0.94058406 7.5918818 16.194256 -21.410631 -7.7853255 14.574057 -10.036305 2.8756711 3.7580724 -0.9935646 -10.117103 5.1065745 -7.1302953 5.1922355 9.40743 14.782054 19.999966 0.37554276 -13.324631 3.148612 -8.299422 -11.429376 10.111062 1.783666 9.257776 13.058919 -6.170693 10.606244 4.962423 14.021786 -2.3009849 1.4461987 -4.4762144 -1.1872772 20.581976 8.882651 -19.50769 -21.307503 2.1790702 1.4121034 -7.7855983 2.917682 11.564582 7.1524997 -2.9642751 0.56136024 9.288424 14.109444 3.6892152 18.434706 -4.8325357 -1.6794946 -0.8026651 2.396658 0.8018358 10.391561 7.4516225 1.5875111 -10.140351 -0.61718106 4.8106465 4.9350424 2.5746136 -12.182202 1.4174569 0.37116504 0.6486772 1.2682164 -5.115459 -1.8434771 7.8510528 -12.514949 0.901948 -1.0232499 -11.790932 -2.5699646 12.880539 -6.4412017 -5.849758 8.011837 -7.435778 6.8856444 -27.13301 2.9442022 -8.49286 0.8644156 -10.796705 12.209968 -0.30544555 3.174087 -8.927148 -5.9927316 1.7832569 0.053040706 15.675587 0.95903754 -6.2860913 1.9691678 -2.398386 -5.027344 5.2861767 -2.913875 5.5341682 4.7373457 3.7852018 -4.87965 -7.0470157 9.7911005 9.225595 -1.3009647 -2.400406 5.119104 1.2235305 -4.4079986 8.363775 -10.622543 -10.328608 -5.127789 2.448047 -8.059714 -1.2357032 -6.5919504 7.887162 0.563128 1.9362648 -10.861741 11.878633 -4.83075 -6.7280946 -6.963442 0.6934849 3.6988142 2.1055782 14.864088 -6.7376475 -6.6971884 10.275374 -6.8808675 -8.428023 -2.3600428 -3.7220266 -3.2121086 13.615981 5.521592 2.1043112 -0.62365735 9.456103 8.4357815 12.660738 3.191973 9.264725 -1.9474481 3.4774482 -12.531698 7.6893024 -1.1821431 6.69689 8.325915	Corynomycolic acid is a thirty-two membered mycolic acid consisting of 3-hydroxystearic acid having a tetradecyl group at the 2-position. It is a mycolic acid and a 3-hydroxy fatty acid.
26741774	1.0787404 10.127328 -3.106989 -2.4704034 -0.18482503 -8.94447 -12.329139 3.1927388 -3.3394928 2.829804 6.8624945 -8.132285 -1.6661041 12.80036 2.2506616 -0.74655896 4.342731 0.30516082 -11.965625 8.442389 -10.657954 -5.767648 -6.1374702 -7.4915915 -3.2991486 4.72096 1.0580714 11.2211895 -0.45284665 -1.8935443 4.365206 -4.153711 3.6596675 5.9616184 2.991513 2.2405572 6.6744304 3.7186382 -5.400654 -3.238203 -7.9296303 0.8882811 4.8594356 -5.43262 -0.47867647 -7.62324 7.1155 -5.360854 -0.58630234 6.3307633 6.4690886 0.50723636 5.0968065 2.1931944 -2.1232042 3.4490287 -0.4720583 -0.55466974 -2.4357135 -1.200742 -0.027267892 -3.156065 -1.5033245 4.546626 2.2304184 -1.1048813 3.743661 -0.09445194 0.5289564 2.6283283 0.14412081 3.6324558 1.7656177 -0.48530877 -0.1984599 -3.7703779 -1.9972432 11.264889 10.968957 6.8402867 1.0761309 -3.5598078 1.785305 0.2806056 4.287562 -9.398273 3.0625694 -2.818536 17.998524 -4.1460347 -1.7541827 -10.079309 -2.5409398 -2.21992 1.1785088 4.7902436 -1.0277536 0.0012981296 -7.1569867 2.4379945 2.868146 -8.986882 -8.600264 -3.7670345 4.7532573 5.201379 -3.7794604 0.3690879 -0.23625097 3.22508 -5.1059318 -2.935276 1.1866033 -0.86083555 10.3553095 -7.1474433 -2.3626847 0.9521116 4.139512 7.573041 4.704956 0.6208411 -8.926516 -0.8517273 7.9341407 -10.069823 8.984331 9.115568 -4.493975 4.9171457 8.0627 1.1059611 -12.09361 1.823036 13.745373 4.73073 0.9316602 -1.1858557 4.7046733 4.688843 -4.5508914 0.28827736 3.4099088 8.119977 7.0709314 -12.080233 -3.225487 3.5657647 -7.791742 3.1308181 3.9103963 -5.5345464 -12.30326 4.0816555 -2.1359935 -0.80597013 10.92797 3.4348946 0.60826576 -6.892181 -3.1585402 -1.4374049 -3.9414713 -6.459523 3.3926966 -2.8587644 11.77925 0.1616481 -0.660349 -2.9942267 -3.9333782 0.118660145 8.658005 -4.205152 1.3156884 -2.5667853 4.1797967 4.331715 -6.339616 1.2069885 5.815176 1.3948083 -8.308668 -2.1485496 8.3422575 -0.13533509 -3.3041852 0.6585942 3.9433317 5.5200796 6.7943473 1.2728139 -0.3021418 -1.2921348 -4.35226 -0.72674614 5.2530036 -1.0414317 0.29711974 2.84631 6.2022905 -5.556729 4.868414 4.9242005 2.30255 1.3395269 -3.787084 -3.6136608 3.8009994 3.5540502 0.63077265 4.573443 1.4949408 -2.145921 5.5306277 3.886222 -1.9302638 0.22507703 -4.1209497 -2.918294 7.9679456 -10.059004 -8.276447 -0.68307304 -7.8182344 -4.575274 2.4204495 -0.48172587 0.59663546 1.3664124 2.8031077 7.593644 7.1771865 -2.8014545 2.426135 -1.197936 0.80587435 6.5677595 -0.80468893 -3.9077106 -1.3787985 -9.353574 -7.3675766 3.665659 3.680811 -2.3129525 3.4128869 2.7301264 -7.3254666 -0.28850725 5.9140615 11.290338 7.572267 4.5742073 -5.759987 -0.65139055 7.5121746 -8.12209 0.14992723 -5.165908 -3.3007646 -0.987216 -3.169073 2.2675583 -11.092048 -3.4370701 0.6639382 -2.459464 4.289492 2.9999268 4.3210273 -2.727964 -3.4040265 7.132867 14.822276 -2.8530664 2.496451 2.7491288 -1.4959373 -1.3898451 -11.963684 -4.8507323 -5.1483703 8.708447 8.645306 -6.435918 -6.303089 -0.91997224 9.568518 2.3835273 1.410397 -0.94331443 14.1033745 -6.3423424 1.4754517 -12.685174 1.5956839 -3.1516259 3.1936324 8.097256	(S,R,R,R)-nebivolol(1+) is an organic cation obtained by protonation of the secondary amino function of (S,R,R,R)-nebivolol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,R,R,R)-nebivolol. It is an enantiomer of a (R,S,S,S)-nebivolol(1+).
5842956	-1.2118248 6.6950192 -2.8200948 -1.6443212 3.4276557 -7.702633 -12.673761 -0.13374785 -7.6855893 6.4797125 5.308495 -5.33916 3.2653384 0.35684553 1.6616583 -5.5203953 3.3750663 0.7735559 -12.820493 5.1621146 1.162405 3.1735334 -2.666696 -7.2251487 -0.56001115 0.5770612 -1.9644243 7.0043106 -2.7093766 -9.558901 -2.3785114 -0.53788674 1.1057459 6.096778 3.4734173 0.03532484 -0.085087724 2.8029368 4.20206 -1.3808424 -4.3065214 2.680244 2.090595 -0.63620377 -8.48305 -4.0485554 5.8921537 -3.5068946 -4.5343766 -0.25553417 9.575186 0.2840404 2.6495135 3.4083343 -4.231473 -1.7060657 -0.7770931 -5.7995453 -5.601766 -2.9542897 -1.5305156 -2.424058 1.2081683 6.0306387 -3.452238 5.8984714 -1.7223971 -0.2629145 -6.054904 6.6597824 1.3218517 6.928518 -7.3893056 0.12789199 -7.5324926 0.7996497 -4.3694606 0.60637355 3.338091 9.877094 1.0898659 -1.0570335 -2.4054646 7.7554684 -4.5151896 -3.5915565 2.4592547 -3.153057 5.302106 2.4581196 -3.450889 -8.345463 -2.1985173 4.4277353 1.2600101 -1.7281145 -0.7895735 -3.8323982 -7.0621767 1.7758694 1.8368884 0.7481045 -2.1015015 -0.8871907 0.8918451 1.8888938 3.8489943 -2.2821596 -1.1207535 4.332812 -0.652971 -4.3160787 -6.178594 -4.377157 5.5008955 -4.247456 6.074514 4.144375 0.5449162 6.386183 1.373756 -5.3917437 -1.6906052 -0.1538854 7.256879 -5.388506 7.5861797 4.1196856 1.9006119 1.0827498 6.1963563 -1.8647956 -5.6328044 4.9409904 4.0644073 1.4149328 -6.0144033 -5.200931 0.3388969 3.531553 -0.14395261 0.108435065 5.862373 3.172398 11.659147 -5.5374346 -4.8485847 4.612882 -9.670769 2.4164093 8.606751 -6.419119 -6.841914 3.1174827 -0.09203398 0.7545519 -0.41193599 1.0912153 -0.20503482 -6.70978 -2.908234 -1.6386931 -1.4783093 -1.4557042 4.0108275 -4.8457704 14.641812 6.916337 -1.4650655 -5.6147633 -6.4073043 -2.1680644 8.3193245 -2.7258315 7.4353447 -6.767107 7.6999116 -2.1737783 -10.431341 -4.7731447 8.6134 -0.95286644 -2.5605378 -4.3124237 4.720315 2.8486035 -10.99888 0.02693326 0.36842003 0.16626589 13.003589 -2.0032816 -3.8783257 -5.269291 -7.8723917 -1.6332622 2.5670085 0.42848855 4.66283 -1.432914 1.7532645 -10.714059 1.1639745 2.0835257 0.41957986 -2.741259 1.7011496 -1.5607215 8.444164 1.6316999 -2.5367336 11.635815 2.4594254 1.4136039 8.098585 5.0162473 -5.1553206 7.482587 2.7686002 -1.1062076 5.6046677 -7.6393833 -4.972727 -4.8882136 -9.539104 5.582538 4.0657845 -5.9960527 0.17654662 1.6710901 1.5506328 11.1359625 -2.3022316 -0.6132492 -3.6754212 3.8247075 -2.7889235 -0.58368826 0.9048678 -2.1364446 4.7673216 -4.7333364 -1.6577553 -0.2136664 -4.844989 -4.119072 5.254896 -2.6833134 -5.6755757 4.9407945 1.9733765 6.457153 6.854043 0.075079925 -2.3800223 4.1791687 5.438898 -8.32065 2.4094226 -7.891276 -2.87059 -3.1383364 -8.436521 -2.82731 -1.6682817 -2.8180294 2.9087684 7.1728525 3.8815682 3.3698921 0.7320469 -2.5107436 6.251472 14.867241 11.280963 -5.9967785 4.2048125 9.795242 -1.6490681 -2.8465843 -7.451822 -10.927642 -8.484725 3.7439857 2.07382 0.42614022 5.4437704 -3.081414 2.3019657 -1.6512668 6.872283 4.8470182 4.8025694 -1.1260266 3.9680192 -6.1087756 2.5725436 5.175116 4.5369806 5.399436	1,4-diamino-2,3-dicyano-1,4-bis(phenylthio)butadiene is a dinitrile that is succinonitrile in which the methylene hydrogens at positions 2 and 3 are substituted by amino(phenylsulfanyl)methylidene groups. It acts as an inhibitor of MEK (mitogen activated protein kinase kinase). It has a role as a protein kinase inhibitor. It is a dinitrile, an enamine and an aryl sulfide. It derives from a hydride of a buta-1,3-diene.
16736655	-2.4430685 6.577371 -2.4037664 -2.6361318 -1.5214965 -12.88393 -4.0306087 0.7618905 4.48609 2.6799958 5.6499743 -8.418803 -2.3063788 13.321322 7.085991 -0.2510238 6.988361 -2.16004 -18.590181 7.046169 -2.6578033 -10.603271 -2.8568928 -6.232843 -2.4726398 0.1694949 0.9672624 10.6079645 -0.12679932 -5.084429 0.8623025 -1.7919384 4.48841 8.033946 7.552668 2.575495 -0.37232542 5.4038305 2.0834887 -2.3975585 -5.8380632 3.865658 0.34136745 -6.4406004 0.009839267 -3.7497938 6.78166 -1.7553338 1.4116027 13.42624 8.89332 -2.44701 5.4929976 3.1843069 4.818939 2.3570247 -6.956436 -0.30148 -3.4437435 -0.89690167 -1.3884904 -3.419007 -2.6265554 4.5582066 -5.2364182 -0.062743604 2.3388746 5.225723 -2.7237158 0.9970264 3.5562747 2.936884 -4.8925066 1.3943306 -1.0945634 -6.3128815 -13.252047 12.084673 7.616216 8.605628 -2.486302 -5.6613474 -1.1092608 1.9700978 0.9580116 -3.0581615 3.4316037 -4.0302343 10.06021 -4.442008 -2.1387317 -5.047454 -1.4637882 2.2564957 -0.27199537 -0.042770788 6.2391744 3.1319013 -4.676963 -2.771644 3.6227021 -8.154676 -12.35538 -1.2929325 8.4962845 2.1060014 -1.7940707 -4.043028 1.9366585 0.047243856 -5.199088 -1.1352559 -0.20297508 -3.227183 11.532967 -7.6306925 1.129486 1.9414824 6.0053334 8.352047 5.8041463 1.0875698 -7.708697 -4.52901 8.675498 -13.235822 11.2025385 6.595939 -7.8130994 5.6587086 2.6868577 3.2357492 -12.553618 4.395291 17.296825 7.358359 0.72481006 -3.8545887 8.964876 13.289632 -6.554385 -1.6225302 -1.7610569 4.0317197 15.615105 -8.975348 -5.2359467 4.7887845 -11.313662 2.565623 10.280523 -2.2748125 -17.899473 4.2565355 -1.2510362 3.1137357 12.03784 3.7546418 4.9840627 -9.888857 -9.829924 2.411838 -4.2576113 -3.28084 6.0700006 -3.762675 19.513971 7.969709 -7.2842975 -4.888228 1.4843934 4.9329934 8.159093 -0.59967005 -0.92446375 -1.9438192 7.321988 6.8431916 -4.1440854 3.4218166 0.3023357 -0.4439091 -12.025075 -3.3002107 2.2133603 -4.2699704 -5.3356986 0.7443344 0.16894032 0.40636787 6.0707626 2.7543652 2.0429597 1.8246813 -5.359624 0.84046847 5.0905466 -2.231338 0.23600003 0.71283644 2.1948314 -8.602978 3.9245903 8.038049 1.0225269 -0.24287593 -1.1616027 -1.8061739 6.0055804 5.3678184 0.954597 6.2109733 -2.5577765 -2.0242217 1.0580698 4.375987 -1.4549212 3.9030564 2.1843626 -4.94102 1.3613406 -8.272375 -5.133529 2.9764273 -6.8341336 -5.521853 1.8066018 -1.5381017 3.6171496 -3.3956823 6.775708 10.025497 3.549896 -1.363448 -3.766175 1.6242732 1.6216229 -0.093968995 -4.0708437 -5.6263084 -2.5987701 -6.259579 -6.6041327 0.21292764 3.2523935 -2.5684805 3.626424 -2.3581915 -3.1158824 -1.6780281 3.3904476 8.371351 -1.0369298 3.1113229 0.38605183 3.647472 2.6789618 -9.78427 -1.1474621 -2.1129532 -3.1447334 -6.6453524 -4.0187764 2.236636 -6.833369 -0.11985339 2.8350914 2.0973997 3.8348982 3.6918802 2.532324 -3.09287 0.8328516 11.079824 12.579194 1.2651819 3.637506 2.7813222 3.853488 0.41212192 -10.40254 -7.5301304 -3.6656716 5.8406754 8.625552 -8.234043 0.6327755 -3.222824 10.512666 2.899054 1.5251164 -0.85765254 13.174474 -1.7207648 2.5425408 -10.675795 3.7251306 -3.7399526 4.467039 6.4822197	Alvaradoin E is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a (1-O-acetyl)-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a C-glycosyl compound, a member of anthracenes and a polyphenol.
129626627	5.294986 18.979877 4.0397573 -3.609353 4.8511224 -26.831463 -5.786242 12.623522 12.610431 8.90412 10.368122 -14.226507 -7.448406 13.690806 7.869974 -7.3055964 4.6792965 -3.4476798 -29.619184 12.286328 -14.090752 -16.056133 -19.926992 -7.9078956 -12.825916 3.4876125 -3.3036761 10.322255 -0.9345436 -15.401067 0.3464777 -1.8354717 6.037551 8.367699 18.657223 2.0047877 1.3969808 13.738513 4.742099 -1.7275183 -15.351501 5.8595862 -3.8137207 -5.277656 -7.8907075 2.7854798 6.8853073 -0.108923376 -4.137929 7.815458 18.521532 -6.457096 11.257363 8.448666 17.040537 -4.5815916 -5.4942784 -4.113186 -10.604121 -5.3881907 5.813358 -8.429052 2.7393353 4.649875 -6.610333 2.9582617 3.1381557 1.8135058 1.6239691 -1.3321912 1.5437273 4.274731 -15.381271 2.1175594 -3.9461339 -1.3038161 -20.546661 9.837337 3.4664822 7.5636373 -3.1740334 -12.6997385 -2.483612 2.904108 -1.6286192 -0.24921 12.543302 6.9393935 9.208672 -5.726373 -4.692699 -3.6317475 2.4570138 0.1912951 -6.3249545 -1.2900487 14.074973 -1.64731 -1.4345393 -4.1538696 7.227823 0.6694454 -15.27016 -0.34928662 4.1432033 -2.2018032 6.0182185 -5.7415547 5.4176245 12.4652605 -8.831392 0.57917154 -3.0571833 -3.0744395 21.618053 -2.7073035 1.3520825 -0.3810134 16.112566 10.237493 18.840807 -5.937926 -24.02827 -1.7963845 12.057352 -20.837854 26.869444 12.250824 -3.4570363 13.65233 5.5478125 5.5754385 -17.78454 17.655783 27.779282 7.8425503 9.142166 -6.350378 19.875305 17.495094 -0.67247456 -2.1634393 5.2619643 8.660937 25.206205 -11.706841 -4.9344544 22.35137 -16.977034 3.4706538 16.781301 2.254386 -23.684961 -2.7058883 -1.7038391 6.2569895 20.471657 12.269027 18.756132 -8.278694 -11.7477 1.0373673 -16.062155 -5.3589764 8.292115 -14.769402 33.31773 8.071171 -13.792233 -0.8400302 9.176086 4.788467 15.325193 -6.4019475 1.3483238 -1.8429886 13.767499 5.9776535 7.330072 1.1320428 -3.58874 1.0696002 -8.634291 -8.730173 7.8349504 -6.0540485 -3.2053826 -3.8001847 0.47721815 -4.921546 18.577671 5.8434896 0.97565603 3.3857176 -9.508971 2.6223307 1.944332 -4.249401 -3.7676272 -2.766954 -5.172384 -10.089628 9.0217705 17.61848 6.8365884 4.8389125 3.416489 -4.474707 11.113841 14.129599 0.27028114 3.353623 -3.1242971 5.619304 -1.8987398 9.707774 -0.03210053 7.423063 10.160943 -5.262879 -0.59997874 -15.721615 -9.31924 5.487941 -9.339517 -13.127905 -3.6883328 -5.378725 6.630194 -6.1116314 0.59889525 12.009492 0.27834052 -0.28446132 -2.5801904 0.45238975 12.815601 -3.9800456 -5.8231115 -4.4606075 2.5069435 -8.917234 -8.247301 -2.1278987 10.020165 -1.8217692 4.8208985 -2.95449 -1.7611023 -3.7409594 8.279772 9.242088 4.474727 1.2420787 2.3346767 12.71638 -1.4993972 -19.386839 -5.2650676 -5.5521755 -5.643228 -6.120266 0.7868983 1.6967093 1.2960374 -4.960597 1.0321608 5.7363033 4.1330314 -0.70905584 2.4974895 7.2041335 12.459536 2.1698678 22.495459 6.8359313 6.220378 -9.441469 -0.42181337 7.530181 5.0445137 -10.773984 -5.8614087 0.39704564 9.220081 -14.089436 0.63962644 -10.188569 5.2210507 -4.1033397 10.766988 -0.39862776 14.921379 -6.2674785 6.151833 -12.935879 -5.552663 2.56848 6.386305 8.584834	5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate(3-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate.
3335443	-0.99659073 2.1336248 -2.069561 -0.9125821 2.215635 -6.303978 -4.153717 2.6356375 -1.78391 2.6456885 4.091647 -4.325707 -0.5163245 2.9794888 2.807755 -3.0135489 -0.6044571 -0.08671715 -6.446153 1.8928453 -4.169424 -1.5092502 -0.09626451 -2.6410205 0.97291875 -1.0756701 -0.7333232 2.66374 -3.2626746 -2.2656817 -1.9985764 -0.8675971 0.7910065 3.318386 -0.45580006 2.8378496 -0.22404453 1.9277747 0.010027431 -1.1111021 -1.065466 0.7577679 2.220719 -0.04206389 -3.1792102 -0.61293536 5.121539 -2.5278072 -2.5218859 2.505373 3.1375277 1.3860917 2.9771369 2.1550956 -2.2776651 1.2585745 -3.3104537 -2.3997517 -3.2415857 -1.7463281 1.5567315 0.42502904 -0.21871883 -1.38101 -2.9214082 1.4324414 0.78580105 1.4356394 -0.6753402 2.0464664 1.7240803 -0.6599846 -0.46546227 0.07837352 -1.7012533 -1.8090839 -3.0906186 3.8282108 5.2554927 4.8910265 2.246363 -3.1582365 -0.6413406 0.4355941 -1.1854059 -0.67804474 -1.3799562 1.1854934 3.3842843 -0.3142223 -0.3143164 -3.3719935 -2.3311825 0.9515335 -0.13600294 1.112831 3.4724255 -1.9396932 -3.8817096 1.2729694 -3.669037 -0.47975323 -3.548049 0.61984825 1.9118888 0.21879335 -0.2730498 -3.1766973 2.388783 0.45436788 -6.2025037 -1.1780202 -0.6469366 -2.4738617 4.184395 0.36285913 3.3168757 0.3979984 -0.7936693 5.0706153 2.248526 -1.6733046 -3.9737034 -3.03164 3.7526379 -1.3095741 3.2921035 1.2664671 0.8727578 1.8103757 2.709237 -0.25355205 -1.7961056 1.4683452 1.8908077 0.66569567 1.3245945 -2.9906056 0.5237916 2.123694 -1.2333508 -0.5706758 0.5310178 0.55744916 6.573732 -0.69549656 -2.0278475 2.8448465 -2.4649537 -0.31324357 5.8620777 -4.2805204 -2.7450323 -1.5395753 -1.5480387 0.5440142 1.9671581 -0.8923621 0.015739419 -2.0517318 0.8898512 -1.0865643 -3.2895622 0.56142884 3.2477777 -2.4365177 5.074873 1.4754243 -2.514384 -2.3063333 2.077692 -0.40291247 3.9882202 -0.7179523 1.9556143 -0.46727344 4.07465 1.0253243 -1.4950279 -0.20715109 2.9587219 2.219177 -2.4697 -1.70756 1.9082355 1.9545453 -2.5889595 1.3505585 0.7921909 -0.03489051 5.0562134 0.7183671 0.9859796 0.5233964 -3.9320605 -2.1833003 2.3961704 -0.044200193 -1.1383798 -1.7166013 -1.16063 -7.9181676 2.686107 2.8718927 1.6861562 1.9079399 0.50534123 -0.9718569 4.9259133 3.366652 -2.779294 4.3045807 0.023801971 2.567813 2.5671046 0.76111495 -0.028396875 1.0709835 -2.0455763 -2.2888603 -0.21975797 -5.826792 -4.685774 -0.45245564 -2.448973 -1.8014137 3.4718406 -0.79239774 2.2453485 -1.2903781 1.3408351 6.810979 0.28878602 0.34783328 -1.2847981 0.6633741 0.23687282 -0.12588917 0.48757523 -1.1622971 0.9058448 -2.7685828 -1.5018758 0.9655819 -2.0058155 -1.1200439 4.054118 -1.3782392 -1.6280862 1.1071514 0.1205003 3.6425073 2.532439 0.0379303 -3.533336 0.15269947 1.0346489 -2.0126078 0.5220187 -3.6057506 0.57716125 -1.844248 -0.87632287 3.3049264 -2.0108209 -2.160975 -1.1449245 2.595101 -0.27598095 4.1629114 1.1828729 -0.3261674 0.87739676 5.16437 6.160167 -2.5770092 2.9108539 1.4898483 1.6927682 -0.89185894 -3.5113041 -4.26663 -2.0188723 4.5325685 3.8078575 -3.5534484 4.210985 -0.7259034 3.1291556 -0.41098326 3.9504204 -0.79590243 3.8961284 -1.4796363 0.37145472 -2.1424184 0.25162178 1.2196072 1.8884382 1.653042	4-aminobenzenesulfonate is an aminobenzenesulfonate that is the conjugate base of 4-aminobenzenesulfonic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of a 4-aminobenzenesulfonic acid.
5317844	3.1501272 3.3944597 -3.1946824 -2.4250484 -2.8427243 -1.1985791 -4.3299537 -0.9451392 -0.7505575 5.263211 1.631043 -1.0234095 -1.0667193 8.9591465 0.8483914 1.3807731 6.9873643 -1.60266 -4.0458193 3.2667942 -4.046246 -5.152474 -6.903541 -1.534022 -4.4029827 0.1041521 0.37434214 9.335682 0.938373 -1.7309619 1.3272322 1.262662 -1.2283248 1.6101578 7.0461197 -1.1567966 -0.7072601 2.9730937 -2.9230459 -0.90225774 -2.7130036 1.0938271 6.381508 -0.03607887 1.0330265 -3.503053 2.3764036 -2.3208506 -0.89467454 3.728663 3.8543696 -2.7883716 3.3666046 -0.7223691 1.9412966 3.7162385 -0.04218797 3.4026198 -1.3970617 1.0660676 1.826207 -1.866582 -2.1834702 5.23385 -1.261642 0.84211475 0.5875703 1.8186126 2.5671327 -1.6635466 -1.2033917 3.328146 -3.6386523 -1.6413138 2.2901928 -3.5848405 -3.7584274 5.8816304 3.74367 2.464445 -4.7838016 -0.44674426 0.58325636 4.9770474 3.2670965 -4.4632244 3.4678667 -4.734962 8.798083 -3.819394 0.33173394 0.16924837 -1.2516034 1.7365543 -3.4450977 2.599299 -1.3540468 -0.090397865 -0.45327273 -1.0107005 3.2490275 -7.0663724 -6.324146 -0.7226466 3.965426 2.0377526 -5.1075163 -3.8014784 -3.0863557 4.6884837 -3.5114007 -0.104856476 1.1990236 0.469162 3.2305558 -5.4135413 0.37198287 0.31317884 4.156528 4.2259808 0.19308726 2.0640316 -0.39097774 -1.0772549 4.022402 -7.129483 6.565075 1.7065982 -2.9696329 4.614505 3.549047 1.1379267 -8.798408 3.6762397 6.96053 1.4624465 2.7624931 2.6144912 5.6693606 5.5365896 -4.010742 -0.60023195 -1.2832779 4.0309567 -1.0955106 -2.7056606 -2.042552 3.8893404 -4.932769 1.2470186 -3.2341297 -0.5704557 -5.061155 3.053423 2.8269005 -4.5044613 3.9039106 3.1979837 3.3023367 -3.2643077 -4.9261484 1.9564646 -3.87871 -2.7463264 -5.915065 -1.902575 2.8206372 2.213074 -1.5716014 -0.5634155 -1.6758778 1.8364416 0.31918696 1.639016 -2.5804942 -2.9367204 -1.0780342 5.0314426 -0.37633175 2.15621 1.3087263 2.8756099 -2.282453 -0.708985 2.8678894 -2.8905525 -2.9297626 1.1550257 0.82647264 1.7594984 3.7685292 4.193826 3.6220484 -3.1245766 0.26639634 0.18819618 3.0669487 -0.033348456 2.0234613 3.6281834 2.4335744 -1.5260997 3.4872744 4.0369844 1.4694597 2.6565545 0.5535623 -0.58171284 -0.35618272 3.2647812 1.1015487 0.24863425 -1.3038394 -2.4802434 1.7330898 2.441294 1.2364333 -3.2057648 -1.5925467 0.5166215 2.8966994 -0.57204473 -1.407318 0.5155754 -0.77048707 -1.912687 -1.4629359 0.06680623 -1.2578355 1.8039125 -1.3340498 -2.3409011 4.4482403 -2.471098 1.9407084 2.047352 0.63845116 0.52638465 0.47796458 -4.051388 -2.8531733 -1.3391986 -2.086082 -0.033194512 -3.276298 -0.14578718 1.0926315 2.6169336 0.22649986 -3.5617971 1.6436975 1.6910896 0.3057615 2.9748344 0.060600534 2.6924455 4.347538 -2.881802 0.8486753 0.60424715 -4.9764333 0.60772425 -3.986138 -2.3383853 -6.695286 -0.73699635 0.5851255 -1.0464222 3.7277868 1.1115717 -3.0236528 -1.4923456 -1.7786523 3.2084408 2.1745963 -4.7817335 -1.9005632 -1.138959 -1.7065631 -4.1545663 -9.0014 -1.9102702 -1.055554 2.005651 -0.7986024 -6.769871 -6.0297117 -1.9400684 6.150657 2.290644 -0.11293362 -1.8554527 6.288472 0.53532785 -2.7871456 -6.921163 1.4834954 -1.750323 -0.9583133 4.133037	Alpha-guaiene is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,5,6,7,8-octahydroazulene which is substituted by methyl groups at positions 1 and 4 and by a (prop-1-en-2-yl group at position 7 (the 1S,4S,7R enantiomer). It has a role as a volatile oil component and a plant metabolite. It is a carbobicyclic compound and a sesquiterpene.
12136678	4.122253 6.5506406 -1.4273714 -5.044962 -8.13536 -9.57984 -8.341043 0.60558957 6.3626018 6.9979334 9.67699 -4.352916 0.14219607 9.090915 2.7816198 -0.31433493 10.691048 -0.7243869 -15.780111 3.9854674 -1.215282 -15.9653225 -11.578269 -1.594619 -10.032475 -3.44334 -0.48322147 17.21085 0.54941 -8.481294 3.8336887 -3.834289 -2.8272789 5.35462 12.219915 0.5250183 -0.77440065 8.961422 -0.43576938 -2.429331 -5.845746 7.4154124 9.788271 -7.6711717 -1.3308119 -6.4186635 0.19245553 0.3116696 -1.3694714 7.8643346 11.410317 -6.77809 5.48222 2.0923915 5.7245855 4.900288 -3.027353 4.4409513 -2.8244414 -0.76581866 5.488205 -7.4943676 -2.2850735 16.43282 -5.0080724 1.6966455 7.6899757 0.7236296 5.6946673 -0.33917072 -4.141098 3.0375059 -10.304349 2.4340885 1.0196522 -1.1581944 -10.028894 15.113907 4.5294747 9.233898 -9.346087 -1.9296736 2.4735837 9.727999 1.1694493 -9.627301 7.068701 -3.3846457 19.30207 -5.2803593 0.30758125 -0.93249863 -3.1506186 2.3807254 -7.0716214 3.7679021 5.192596 2.1390777 -2.7566364 -5.1779957 5.183585 -10.232443 -11.045773 -4.288805 4.867648 4.797987 -4.297549 -12.5806055 -3.7672584 10.987535 -6.4151645 0.0322387 -0.8804349 -1.1370401 12.228021 -4.5649323 -2.389695 2.775086 7.9934263 8.437775 1.5908508 2.1319604 -3.7014582 -1.8228662 7.1522493 -17.803295 14.527625 8.694604 -2.2768433 10.66611 5.0695066 4.2789345 -13.838253 8.354546 16.169645 5.5249324 2.7959163 3.8045592 14.734179 10.311323 -2.962534 -0.007171549 -4.04173 3.4091237 5.317653 -14.992534 -5.3559446 6.6385098 -7.5027065 -2.5630326 -3.059516 1.6786555 -12.40558 4.319085 5.450802 1.0393536 9.56747 7.738745 11.55183 -6.077759 -11.792896 2.7471302 -3.8341174 -8.742163 -6.435767 -2.3438418 18.105972 8.552899 -13.790733 0.0024698898 5.7821584 11.414443 1.2648642 4.722414 -6.9757013 -4.506354 4.7957397 10.25687 -5.118197 -2.0238965 -3.2226558 3.0456536 -14.184073 -0.4236417 1.7610837 0.9901047 -7.7327194 5.4327006 2.5743217 1.6275027 8.365489 7.873464 3.1411972 -2.5294144 6.5789385 -1.8393968 10.873317 0.46196228 1.4635855 5.651751 -2.0289855 0.12496042 2.8285017 11.472719 3.378845 2.715344 7.5580244 1.1444092 4.5186796 7.259421 2.4979832 -3.5616531 -2.4537804 -9.911931 0.4599324 5.0017524 -1.4009525 -2.9799497 2.806304 5.261187 3.8682013 -2.457656 -6.183274 3.48996 -3.9868903 -5.6647806 -3.131711 4.709207 3.0573373 5.1501737 3.2660792 3.7834659 3.888701 -4.1466575 3.1494951 5.1877875 4.170527 -0.14018647 -7.2735286 -8.383518 -4.039199 2.652895 -6.467664 2.1040466 -1.4386593 -5.8460097 -0.33788443 2.8311787 -7.4657903 -7.26898 4.595379 1.5747529 -2.3825097 1.8378513 -1.3677226 4.3554435 1.4776874 -4.4496317 2.4303157 1.6417022 -5.189121 -2.3936746 -1.9740813 -0.8893079 -3.5458956 -2.2204993 -1.048133 -0.1579288 5.5795164 -3.3355308 0.6334973 -3.7625494 -1.1775106 9.456101 10.797649 -1.2270272 -3.696838 -1.0820923 -3.0814395 -1.7289494 -12.769532 -3.9995306 -2.88059 5.1496177 2.3174968 -6.5094934 -6.477249 -2.942031 7.8596745 3.623979 7.8092003 -0.017217323 15.814541 0.41880015 -2.3592541 -18.038881 1.4216113 -3.6282802 2.6026978 8.728651	Ajugalide B is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide.
86290076	7.368294 16.617613 6.6471176 -12.217837 4.038961 -21.578209 -3.315938 12.717787 -1.0328238 7.9294567 12.681887 -15.932463 -3.2764432 -0.9438915 -1.7543945 -8.771959 0.35926938 7.0099516 -27.716887 5.316969 -16.10142 -14.280287 -5.419119 -22.832182 -12.001939 13.777896 1.1787789 17.167463 -10.598223 -12.467934 0.85527337 -9.208384 -1.5214319 14.260418 21.793598 9.298589 -8.362235 28.73606 -3.176885 12.067684 -13.34795 -12.416347 -4.1162663 -8.454853 -20.738148 1.0880448 -2.492364 7.7753496 -3.8784583 17.244377 21.608543 4.2160153 15.836682 9.871045 19.06665 -13.435313 1.2213864 -0.32852715 -6.2515984 -7.1609306 1.073937 -22.78758 3.3906832 24.841244 7.8469634 2.7194564 2.183588 -0.7989698 8.612458 -6.6306443 -0.45134628 1.1386789 -15.86705 13.052851 -3.7538724 -1.1448367 -13.571692 15.076096 2.8092308 4.7505813 -14.54639 -9.893453 -2.8865771 10.201902 4.2839665 -0.59262073 14.581066 10.272131 25.08101 -11.621113 3.8301048 9.626808 9.408603 -1.5516258 -2.696712 -2.0020194 14.092484 -1.3487272 13.060898 10.438342 16.339857 9.856776 -15.54621 -2.4854608 -14.034744 6.84883 3.9859018 0.16694064 8.379592 19.590538 -13.869741 9.306371 -12.029274 -1.5266556 11.693874 -1.7809157 -4.9615445 5.6814437 17.190075 16.94084 26.752008 5.5070124 -23.428823 -2.9384131 9.674076 -34.66626 22.205502 24.646564 -0.8958225 17.66227 20.15506 -8.535128 -13.49583 15.585012 24.601301 -0.7770586 14.492721 3.0982327 30.506704 7.0567822 -13.02734 1.2412502 -0.3591385 9.712034 31.20934 -29.415182 -9.613242 29.033588 -19.998524 4.253577 13.565199 4.2349763 -18.887741 2.502779 -8.414096 10.476283 21.840626 25.10265 34.845943 -4.5191116 -25.410206 6.353205 -17.240393 -12.953092 15.449377 -2.8167412 25.372484 18.387833 -18.563133 12.209413 15.290578 23.183578 1.3567829 -0.088269964 -5.5561366 -2.4508872 30.508307 14.337443 -16.670128 -21.59063 -3.037534 4.3645973 -13.556282 1.2688249 11.340629 4.7291107 0.20526257 -1.5502529 10.436795 13.400802 7.0791235 28.246904 -1.2059678 1.3668997 -3.8873937 3.4864306 4.7406034 12.262319 4.267003 2.8463438 -16.145811 -4.379407 10.770494 15.071041 7.8231606 -8.90687 1.3398471 3.378582 4.0960646 10.912099 -7.260928 -3.9120097 4.1359973 -14.829369 -4.3793297 1.6060586 -12.635411 -1.1561074 22.75298 -7.0570927 -8.848826 6.151358 -10.608165 13.284414 -32.062992 -4.249543 -11.663917 1.13809 -9.308419 11.497959 1.6880279 8.1476965 -9.39811 -8.21991 1.1604408 1.4625942 28.832006 -2.320894 -11.876668 -0.34999657 -1.3255644 -4.624042 5.2813888 -7.1405864 13.208779 5.1699705 3.919101 -5.7566166 -4.7763357 10.007925 11.360778 -1.5823396 -4.362965 3.9805026 6.4435816 1.4949262 8.314521 -21.786041 -13.082734 -3.9423504 0.83361727 -11.026383 2.735913 -9.056168 14.7049465 -3.2217348 1.5822952 -9.534664 16.353079 -7.7905087 -8.599532 -2.8950195 7.0512676 0.77275026 12.087132 27.124485 -7.558524 -17.70281 15.39295 -2.198198 -2.7416134 -7.7971888 -9.0806465 -5.30676 19.842218 1.4520347 2.8454046 -8.872047 12.739012 8.215174 17.818695 2.0992637 18.972282 -2.9047973 9.415538 -19.32197 4.8567333 -0.9713967 12.116835 12.530281	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-) is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate).
91972230	10.015909 11.135012 4.162354 -22.395576 10.351416 -12.443373 -9.204426 21.604935 -19.8744 12.082707 15.31622 -35.683582 0.15414721 -10.242602 -8.850677 -10.364021 -8.712528 20.291174 -29.604826 -4.4199934 -20.60523 -14.077629 -3.01942 -47.893066 -8.901365 36.737995 1.2326226 31.397669 -18.914467 -17.369463 6.427369 -16.661552 -3.181104 19.239952 23.055532 16.178877 -25.1172 50.88516 -12.352902 24.447775 -11.264135 -34.988895 0.29014313 -4.251866 -34.01478 -2.2979403 -11.428619 11.100928 -1.2601722 23.727215 21.207716 11.07099 19.479223 18.051992 17.690712 -25.760088 5.8168287 -2.3120015 2.8145428 -9.475963 -7.4782104 -39.271343 2.582037 46.570526 25.493057 -3.2825973 -4.5282407 -2.8409462 10.14845 -11.242918 -3.520238 -8.424979 -13.949658 21.19599 -3.194327 -1.2113738 -0.89845717 20.84529 4.5310125 3.275542 -25.332397 -7.0293117 2.9734547 25.516087 7.5441585 -2.818929 15.467009 8.516064 43.633305 -23.264753 12.759213 25.943323 21.647018 -8.380292 1.4856884 -2.7291129 0.6992162 -1.0865176 18.03246 27.598194 19.063898 18.135826 -20.048126 -1.1303661 -26.575909 21.253262 4.6297865 7.395217 13.075266 36.631042 -15.698487 21.368095 -25.972439 -4.7401624 8.973135 -6.549698 -1.4796547 13.529512 23.278776 35.67715 39.808674 17.860628 -29.956459 -1.823268 12.307684 -51.160385 24.835728 36.932545 3.9694548 20.360737 41.86389 -26.543392 -14.256893 14.495544 24.30383 -9.495513 22.976202 13.338986 45.709618 -5.5791626 -26.24896 4.3595004 3.5764806 18.4594 36.967632 -47.63032 -18.785275 38.748447 -26.965992 6.032983 10.594464 -0.29169708 -22.839102 7.550746 -19.90269 13.307252 23.968742 35.616425 50.509106 0.12121749 -34.904556 7.6220903 -22.749887 -27.85824 24.415152 5.9875026 19.84664 34.322304 -14.682922 26.10137 11.446152 29.767952 -6.5383677 2.0945306 -10.665972 -3.8987992 44.15139 20.37011 -46.316845 -47.54876 3.7787352 6.3038607 -16.364492 4.2718663 28.055616 15.471602 -4.207291 -0.3592639 22.956276 34.331005 7.064931 44.38089 -12.840466 -2.3321562 -3.6513457 7.9026613 -1.7051594 26.409044 20.575428 6.4676814 -24.577293 -3.629896 13.037087 11.919797 8.421607 -31.733183 2.5307508 1.7617396 -2.0791476 1.3120055 -12.203526 -4.9695573 19.940176 -34.650166 1.2341415 -4.6621246 -27.197128 -7.3808756 28.128292 -16.747536 -10.527169 15.768117 -18.744728 16.468666 -64.03541 4.7896595 -20.924711 -0.91359824 -24.84238 29.600674 -1.3348038 4.2697845 -21.045317 -12.604703 0.30501205 1.1740196 40.145084 3.8508408 -13.256259 5.705431 -6.5672183 -15.560506 9.749918 -6.2779737 11.551139 12.877309 10.116778 -10.210375 -13.144037 24.374254 22.108187 -3.8363302 -7.3403563 13.544782 4.2560887 -7.914196 20.80254 -31.144907 -28.792063 -14.622813 3.1437552 -20.930923 -2.1863422 -14.939712 17.044088 -0.79387784 1.3537517 -29.215702 28.500914 -11.370856 -21.800493 -15.47811 0.7564715 5.6116605 3.5968418 36.75597 -16.311026 -19.76145 23.954 -18.518856 -19.21513 -9.668808 -10.935475 -10.537956 31.046564 9.285339 2.869744 -2.1705656 25.250847 21.393665 25.254805 5.1236897 22.897173 0.27439567 10.6520605 -28.039991 23.650948 -5.3860717 16.002651 21.49486	(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid is a C80 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate.
44229120	6.9237366 14.702981 -7.6296554 -11.990751 -8.465906 -1.9465678 -16.348932 6.5104623 -4.472366 7.7759156 11.770157 -17.07687 7.198862 32.73927 5.7503495 -12.572028 14.655162 -1.5668745 -16.701836 5.5017576 -7.5770636 -7.040733 -1.9334093 -15.643363 -9.8032 4.495825 -0.36270884 16.068079 -8.101695 -5.260113 -6.290206 3.4637234 5.182127 12.558767 5.2570324 7.462059 2.1861 10.862619 0.29418105 2.358692 1.0605677 -6.734602 -0.8524456 -14.202062 -2.9945462 -5.555675 8.510627 -11.778694 0.045648836 6.26905 11.010702 -2.437169 10.008211 16.9874 6.606008 8.495777 0.20183374 -7.0783567 -5.4745865 2.7993264 4.0464087 -7.3400483 -10.4122095 9.281552 -1.872249 -2.8173423 0.21776055 8.320334 2.1450398 -1.5791166 10.840253 3.4207318 -15.816181 -6.1248264 -6.796811 -1.2323471 -10.292856 12.74187 18.82684 13.876519 3.394013 -10.2154045 4.7451572 4.9824047 2.0618567 2.0580308 -3.2291074 2.81476 8.12212 -9.881866 -14.48804 -1.2012248 5.2866063 -4.1037526 -2.2605336 5.3155794 4.81532 2.8215036 -4.5671725 7.0866957 4.778694 -23.067581 -15.051085 -8.387208 -4.361654 3.702372 6.4773674 -7.477596 6.5774765 0.50269794 -6.2002964 2.0279744 -16.397947 -7.7459135 3.3719735 -6.2699614 3.0216782 -6.7082763 6.094941 14.75217 17.266478 -7.363573 -7.8419223 -6.650423 9.261177 -15.030458 14.403107 1.6541245 -5.7377615 6.068628 9.558645 -12.677308 -14.048215 -7.037404 19.72713 7.4587865 2.2354045 -0.94262135 17.507435 11.042249 -12.927507 -5.0923796 -7.2896013 11.6780815 9.571438 -15.482525 -3.7715464 2.7795444 -16.423874 6.100755 4.690772 -5.9145255 -33.56165 3.3048372 -4.51244 -3.0751812 5.991183 13.105467 7.264116 -14.367828 -3.7702622 8.762323 -3.096366 -9.932323 9.735359 -2.2573495 4.4564004 8.16573 6.1902204 2.7433085 -4.124604 -0.6305461 6.1448708 -3.5549679 4.9264584 -6.4023457 12.07506 3.4353523 2.5723538 5.959439 12.320116 -2.0660179 -7.434614 -8.701816 12.700638 -9.117582 -21.817812 10.880614 6.5969834 5.292387 22.04403 8.548686 -3.0841641 -5.742421 -6.7812605 -0.38299978 2.6399014 -9.0436125 4.2008185 -5.1170983 -3.7788692 -9.064632 6.1215954 5.6305866 -11.1109495 -1.8856968 -4.204333 -7.645376 13.375544 3.534362 -2.5942357 20.793556 9.818555 2.8506336 13.676076 -0.6210952 0.868973 2.825817 2.309757 0.48572475 3.459848 -14.260793 -12.580937 2.468879 -19.526293 -1.3119751 16.460512 -14.410072 4.381807 -11.434562 1.9957814 12.12002 7.644688 -22.389643 6.9577503 2.2349436 10.805098 -0.78903556 8.779157 -0.09939578 7.643413 -6.6106095 -6.7276344 -5.298812 -1.4275544 -4.6688766 6.9916315 4.759415 -1.6734222 1.3200248 6.6046143 9.553629 3.843499 3.622731 -2.9801164 2.4589906 16.59853 -6.3267503 0.017222978 -19.415318 3.0815742 -9.556035 -10.825406 6.558154 -13.099959 12.218919 1.4897906 -0.8819617 -2.09843 4.498492 -6.564715 7.418941 15.98854 14.863757 7.0086045 -8.350358 9.067371 13.105661 1.3557806 -9.106255 -17.420414 -6.3494377 -10.219342 3.782396 7.233709 -3.372178 2.6805143 -4.7776504 10.397938 -8.51516 4.2870445 5.019952 13.250714 -5.0505233 3.418762 -7.6584735 4.804403 8.691664 0.5119938 6.165474	Magnesium protoporphyrin(2-) is the conjugate base of magnesium protoporphyrin, formed by deprotonation of the carboxyethyl groups at C-13 and C-17. It is the principal species at pH 7.3. It is a conjugate base of a magnesium protoporphyrin.
72551427	5.042973 4.725232 -2.6881196 -2.7940474 -7.2133055 -4.835223 -4.7741756 0.5436969 2.9786339 10.348308 10.310345 -10.508019 -3.1962035 12.678299 3.6154115 -2.2150378 14.823711 -2.9525824 -12.566707 5.0763464 -6.2170086 -16.993467 -8.992865 0.3359046 -9.973729 4.036044 0.16424415 19.036203 -2.356021 -11.270198 1.0959386 0.41410905 -2.523775 8.696586 12.163643 1.6858867 -2.4906178 6.611167 -8.193968 2.4005444 -6.8026333 5.8719645 17.38849 -5.0490913 -6.681305 -3.2860875 1.509101 -0.24187912 -2.3252962 5.7456803 7.2029457 -6.2324777 6.8791513 1.7301159 2.7941253 11.730081 0.15939948 8.722332 -0.71413183 -1.3958864 9.693899 -9.23954 -3.0165288 15.554923 -7.571692 -3.7061076 6.462198 6.7012467 3.2535632 -3.7332354 -6.9687476 2.0208185 -10.769471 -2.3407164 6.5630403 -5.909957 -0.010157436 12.005202 4.798187 7.6033244 -4.764241 -2.7362375 -1.8504716 10.5376835 3.9491758 -7.4427247 2.203951 -5.4572716 13.835572 -3.9581819 4.8909245 -1.8402779 -4.484199 3.8258243 -1.4181229 8.501623 0.45318118 4.570399 -8.77869 -4.8559923 0.6268579 -13.347102 -7.7535195 0.18055512 5.8373823 6.3010764 -9.273183 -11.055766 -4.8401837 10.120766 -10.77247 5.283462 0.77348506 -1.828589 7.687914 -5.6817513 0.43867084 -2.854433 6.876928 12.89266 4.495521 4.493237 -4.3524947 -3.0996408 10.693005 -14.240986 13.055455 4.807812 -4.533009 10.212826 4.221506 1.7282566 -11.25829 2.6996439 12.423258 4.851395 3.620781 4.7257695 14.389627 9.817153 -8.287967 -0.97149867 -0.054945655 7.2000976 4.0873475 -10.996171 -9.421376 5.552703 -5.678176 -1.8521969 -6.2628474 -5.252194 -10.807473 3.573093 7.0055747 -2.5414894 7.452412 6.207674 10.259658 -5.8859677 -6.22468 3.9727411 -6.3861294 -6.894499 -13.966151 -1.020767 12.065406 3.5456238 -8.76858 -4.8383503 2.263445 8.209428 0.28813452 1.9464525 -4.401843 -4.597297 0.041775107 10.401266 -3.486764 -0.6536376 -3.6700926 4.630689 -10.62864 -0.83658195 8.245892 2.2996871 -10.096516 4.892391 4.660039 3.296339 10.924753 7.933857 5.9793873 -8.050122 5.386389 0.24402116 10.908767 -0.5790671 2.0552473 2.45101 0.67734075 1.1681921 7.219522 13.034018 2.3532314 5.5595946 9.422202 -1.3549521 5.3062315 7.3241177 1.4521515 -0.45559812 -7.9018435 -9.3916025 5.172973 0.3652467 -0.49326253 -3.087397 1.9814214 3.168744 6.466865 -5.2185855 -7.7978115 1.0757458 -2.508811 -10.170751 -3.4222846 4.3165326 -0.09214895 8.733903 -0.7697084 2.0378356 3.3214996 -5.907632 3.6082103 3.2779517 6.641633 -0.89230335 -3.6684217 -13.875199 -5.664606 1.7156372 -7.6167583 2.5514395 -7.5983334 -3.8812091 -0.7772871 7.4958754 -6.342533 -7.94411 4.0685816 3.2108285 -5.1640987 1.2971315 -1.7190275 10.564781 8.0464735 -4.3649144 3.5864792 0.24805155 -9.075474 -0.113567285 -6.659373 1.0662549 -4.9217243 -5.6846128 3.9091346 -1.2680671 6.1131277 -5.241667 1.3158247 -2.3843594 -3.1911628 14.570649 9.5744705 -1.4255724 -2.8661478 2.9900167 -3.8213031 -8.050395 -15.733995 -2.3115392 1.0102341 1.8112491 1.4770707 -7.12713 -14.022861 1.9793124 13.258277 5.4590764 10.096025 -2.6703308 18.079165 3.2624667 -7.178354 -17.130808 2.2676342 -4.111302 3.7003813 8.756338	Dysolenticin H is a tirucallane triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, an epoxide and a tirucallane triterpenoid.
122391231	2.760886 2.0370257 -1.3770329 -2.9338098 -3.08864 -2.5568163 -3.413801 2.812754 0.40974683 5.78662 3.1485734 -3.3813634 2.0319939 5.0932484 2.805016 -1.1461248 5.9154186 -0.9871092 -6.716313 1.7218238 -1.321236 -7.175227 -4.2334046 -3.4355507 -4.4519224 0.7028949 2.1762125 9.9335985 -2.2084775 -5.2002325 -0.8284868 -0.11264838 -0.08977566 4.652548 6.067632 1.8733027 -0.03917703 3.9445503 -2.3344023 0.3551853 -1.1360759 1.4069697 6.3143883 -1.9888952 -2.941298 -1.2363136 0.86922437 -0.24454975 -0.55892944 4.097748 4.7717667 -4.149626 4.4190555 1.5201119 2.8851206 2.1849005 -1.0370855 1.5892248 0.20246187 -1.72568 4.441395 -4.0487747 -1.4231774 7.9000826 -3.729012 -0.39009577 1.3671887 1.3570535 2.6385624 -0.953827 0.110382915 2.7588422 -6.4286413 0.014952578 0.12814143 -1.72071 -3.3092103 4.076454 2.910571 2.530913 -3.2559226 -0.6453506 0.7927745 4.707837 1.1759671 -3.2247007 1.30251 -2.6749158 6.020532 -2.209555 0.6824616 1.5303115 1.4374816 2.112115 -0.97510946 1.4626068 2.1844277 0.107726306 -2.6432064 -2.107923 1.4794487 -4.762486 -4.8020782 -1.3985626 1.575131 2.818923 -3.179522 -4.3325014 -0.38241014 4.027692 -3.7701423 1.9638014 -1.8417195 -1.3157804 1.710276 -2.854295 0.20064214 0.9258801 3.395942 6.3522873 2.9985185 0.89899176 0.3740645 -0.5721801 3.1328468 -7.7645073 6.310878 2.4466143 -2.6869235 5.241569 3.4892035 0.44349083 -6.202513 2.72156 5.9691787 0.9941009 0.7945825 1.8725277 7.854626 5.860552 -3.1810656 0.47502476 -1.5711895 2.793841 3.5383868 -8.948543 -3.4811156 3.0509794 -5.759772 1.0526111 -2.3512213 -1.7844088 -6.8793035 2.1220677 3.1800318 -1.0116055 4.6368012 5.003289 5.8868604 -3.2811255 -6.4882207 1.6450872 -2.0077622 -4.168748 -3.5634453 -0.74380183 4.7615576 4.6267605 -5.1704693 -1.0396736 1.4746797 4.252091 0.34783798 1.439912 -2.0038326 -1.8897352 2.9842005 5.659882 -1.1888208 -0.78994477 0.07072109 1.7027391 -4.8459854 -0.6426799 3.4359133 0.5671998 -5.412075 0.7009126 1.181734 1.3039689 4.0040593 5.3557205 1.5999494 -2.6042542 1.2916464 0.91391504 4.052719 -0.39277124 1.8109319 2.477506 -0.2197224 -0.7061841 3.254537 5.276908 -0.80791056 0.005732104 3.0755138 -2.0185742 2.7510757 3.2749846 -0.05706045 1.6958449 -1.7455192 -5.192259 2.5872915 0.2381084 -0.18538623 -1.159286 2.0214746 -0.5748208 1.5933143 0.3021049 -3.7598336 2.1239138 -3.3408823 -1.9440358 -2.115006 1.9105992 0.8837737 2.8819263 0.8763671 1.346539 0.85101676 -3.3409414 1.8793721 1.8353387 2.8286 -1.2825279 -2.109812 -5.422585 -1.9923886 1.7403401 -1.3687433 -0.3970387 -2.256289 -1.1420987 -0.98365146 1.367952 -2.822804 -1.8246076 1.5811408 1.5108502 -1.4216064 0.42794913 0.38891035 2.2053697 3.607077 -3.037097 0.4514154 -0.7496158 -2.840426 -2.3335116 -3.4143782 -1.300611 -2.5394752 -0.11975732 2.8654048 -0.73225105 1.8126498 -1.805383 -1.3557098 -0.44193733 -0.21017765 4.83939 2.0188267 -0.94642234 -1.1202025 1.5019405 0.29969057 -2.0500863 -6.788639 1.6119024 -0.015328314 -0.45732975 0.924759 -3.7260835 -4.162688 0.73823875 5.0376644 3.2193916 4.138596 -0.16745317 6.4412026 1.527942 -2.5442994 -6.8776774 2.937851 0.21722806 2.3816154 3.6455479	Alpha-bergamotenoic acid is a sesquiterpenoid that is alpha-bergamotene in which one of the methyl groups attached to the exocyclic C=C double bond has been oxidised to form the corresponding carboxylic acid. It has a role as a plant metabolite and an insecticide. It is a bridged compound, an alpha,beta-unsaturated monocarboxylic acid and a sesquiterpenoid. It derives from an alpha-bergamotene.
5288728	-0.1338818 7.7935615 4.8887014 -2.9982498 2.5881693 -17.251251 0.025881767 1.5749162 7.440789 4.470236 1.3679084 -8.255863 -7.934703 5.461805 3.4843612 -3.9900985 3.5060766 -4.2310004 -23.794035 8.635412 -6.7438803 -13.026414 -8.16228 -9.993561 -9.072296 5.357912 1.2113149 8.03737 -1.2741623 -6.442525 2.2931988 -2.9924526 2.1061294 9.462349 17.512794 2.1770635 -6.4126806 14.831279 0.385544 2.6526194 -10.847308 -2.1637964 -1.7633461 0.28526187 -6.2403855 0.14683664 -1.7255169 6.7594643 -0.12600069 20.289324 8.322486 -0.9608213 10.121188 2.1142418 13.42092 -2.838959 -2.2788508 6.136031 -2.2702758 -3.0280888 1.436118 -11.218975 0.7645667 10.112675 -0.63463885 -0.6160077 1.7090595 1.9072018 -0.22182275 -7.424869 0.080308855 2.4898336 -8.268843 6.7137756 -0.09867591 -4.6194715 -12.66228 12.787914 -1.6894512 1.7264032 -9.201629 -6.4114747 -3.3480623 4.8261747 4.6833057 -1.1053303 9.439835 3.2771745 11.773696 -6.1082807 0.857889 2.387372 2.0305288 0.3689803 -0.12098999 -5.373629 7.155811 2.7608197 3.0573473 1.1302056 9.873883 2.093828 -12.656105 -0.11697631 3.6432133 7.011806 1.4700285 2.7145925 3.053649 7.56184 -7.7591867 8.145787 0.9479871 -3.1279674 13.032318 -8.122799 -4.499796 5.335611 11.175325 10.437998 13.49098 4.741241 -13.66223 -3.0937688 5.5914764 -22.802969 15.13361 10.134865 -9.501285 9.157367 4.828217 -0.9816777 -10.412346 14.297922 20.386547 3.669517 7.499108 -0.90929294 17.082764 10.60478 -10.881855 1.6165652 3.362512 4.6734924 22.898693 -11.731304 -9.395394 17.87682 -13.8820715 3.5094872 9.80483 3.4355512 -9.70927 4.112363 -3.7333899 7.7560797 17.186993 12.783433 21.947548 -3.6975923 -18.264614 1.7474949 -9.214391 -3.827498 8.995689 -0.9563356 25.771666 9.797204 -9.3984995 3.6715865 8.898531 13.281914 5.6784973 -2.716297 -3.679626 0.800098 15.749987 11.391578 -7.921683 -7.219057 -8.979739 2.8659234 -10.023785 0.22966829 4.5213027 -1.2809219 2.8109052 -6.92036 4.6003633 2.7182884 6.018145 10.163758 -0.23408681 5.847633 0.18710801 6.9931355 1.0758425 4.024086 4.212074 2.6655545 -1.7977434 -1.2537218 6.1029468 12.50377 5.1926885 -4.847199 -3.189475 0.5529961 -1.2448763 7.477547 -0.83739436 -3.003131 -4.3825912 -8.389521 -4.5532565 6.446778 -4.8835816 0.17348069 7.4579296 -7.525636 -3.8927016 0.5506009 -2.0268557 9.525856 -11.053878 -7.4663057 -10.365131 1.304046 1.8009981 6.071559 0.3533146 2.7317839 0.65150744 -0.24820311 -2.2835474 1.0873731 14.953839 0.21121792 -13.155186 -4.0623155 -3.4357178 -3.7723792 1.3053696 -2.4996476 9.032955 4.145775 2.4982262 -7.1489825 -3.3247044 1.665923 4.6250854 1.9780519 -5.5322323 5.356509 7.224294 5.8306217 2.11427 -15.86493 -9.326239 0.7174269 -5.711481 -7.2139807 1.938817 -2.9215622 5.1087894 -4.194278 6.354645 0.10596526 10.313455 -2.3269336 -1.8997966 -1.178418 1.0700263 1.1000324 12.930104 17.25317 -2.5935297 -7.8461795 9.428195 3.141024 -0.61997956 -4.17788 -0.5819101 -1.8376776 12.23316 -5.2361484 -4.037575 -4.314459 12.645782 5.819735 6.042639 -2.496472 16.94711 -0.86522484 6.318744 -14.51515 0.7514799 -3.443873 8.241924 5.6254897	Decyl beta-D-maltopyranoside is a glycoside resulting from attachment of a decyl group to the reducing-end anomeric centre of a beta-maltose molecule. It is a glycoside and a disaccharide derivative. It derives from a beta-maltose.
6616	3.3899698 2.671917 -1.328249 -0.88113236 -1.6858006 0.05451016 -2.1316254 0.94523764 0.07520792 3.9597554 2.9847958 -2.5255392 -1.0182478 5.0040236 -0.0057642013 0.03854665 6.540417 -1.4298778 -3.8820074 1.7305517 -1.7539005 -3.6728852 -3.2252254 0.15988874 -3.1906447 -0.06615673 0.48394826 6.0683765 -0.03193924 -1.8829833 0.53181416 1.3839067 -1.3196319 2.746243 3.8675709 -1.319447 -0.7876934 2.0116196 -2.29513 -1.2515554 -2.1998608 1.111041 5.38799 -1.103719 -1.37372 -1.7014947 0.5412828 -0.77529013 -0.08583743 1.8478819 2.0625675 -2.4725661 2.160121 0.3535478 0.54544216 3.8719115 -0.34936726 2.692682 -1.0570992 0.05957824 3.1152122 -1.2157909 -1.2282782 5.5755005 -1.5070006 -1.1819599 1.6432774 2.3328655 1.0754923 -1.6091213 -2.575176 0.8710957 -2.5879858 -0.41780943 2.1978877 -1.725492 -0.5763391 3.7498448 2.3140986 2.0745502 -2.0083365 -0.2458489 -0.38353407 3.7690508 0.6998572 -2.7135103 1.3613193 -2.9267104 4.2370496 -2.3369226 1.4926021 0.33634728 -1.9481448 0.82813317 -1.5246849 1.9855697 -0.55978745 0.6998715 -1.9269094 -1.1469511 0.9897934 -4.493258 -3.147672 0.49644327 2.991731 2.6566577 -3.277671 -3.388069 -2.1185272 3.4126992 -3.2728374 1.4027505 2.3837993 -0.7757688 2.4716752 -3.4709864 -0.18252032 -1.9240224 3.0871122 3.1884263 0.33483768 1.248186 -1.6900337 -0.9269005 2.8802078 -3.7586744 3.052773 -0.5664011 -1.338099 2.941441 0.78121054 -0.28242564 -3.758213 0.48294097 3.4797266 0.59303325 2.211258 1.9105262 2.537465 3.410792 -2.02324 -0.971856 0.19148004 1.8786196 0.4539304 -0.6334202 -3.2601466 3.0241587 -3.3860724 -0.15117556 -1.8032321 -0.521915 -3.276906 1.0897623 2.0971642 -1.8544276 1.6487775 2.322209 1.8457255 -2.186323 -1.9818932 0.70306313 -2.1881585 -1.7079384 -5.1479807 -0.38218746 3.7696939 1.2496535 -1.8309528 -2.2644463 -1.3445572 0.9075889 0.16066544 -0.59653145 -0.7578017 -1.7037145 -0.70395666 2.530795 0.19257787 2.0867016 -0.24858685 2.2883506 -1.2346568 -0.27202922 2.544842 -0.8683129 -2.9555907 -0.65944743 2.0588565 1.024309 3.8648975 2.2606053 0.40089548 -2.901325 0.6787889 0.90644133 1.9014012 -0.20854053 1.133424 1.838465 1.8769692 0.045570105 2.0943913 2.9269686 0.7000536 1.2617712 1.4820486 -0.6700702 1.5510367 2.4850657 0.4373446 1.2017658 -2.2138684 -2.7638516 1.5852143 0.72672915 1.2037243 -2.4836333 -0.8236291 0.6915342 2.3585532 -2.080289 -1.009623 -0.19668642 -0.7663857 -2.7112086 -1.4613402 -0.69020915 -0.09237355 2.411898 -0.42868328 -0.563722 2.008629 -1.3326806 0.5940957 2.2193635 1.8599273 0.044235826 0.33213726 -4.053549 -1.4927745 -0.715014 -1.3927442 0.6182976 -3.0782325 -0.9856569 -0.19187835 2.164296 -0.8799419 -2.3629787 0.76271075 1.1116289 -1.1979265 0.3803149 0.086274415 3.4968023 3.0967445 -2.5094447 0.44033673 -0.23308396 -2.64515 0.67787147 -2.9238482 -0.7115598 -3.8252459 -1.4973772 0.7273855 -0.9940392 2.20592 -0.06583745 -1.1096911 -0.5533756 -0.95965177 2.6086276 2.2038581 -1.9210027 -0.059953764 1.0768001 -0.79399455 -3.4294858 -5.0980873 -2.6549246 -0.18387386 0.46032688 -1.3007032 -3.414692 -4.941797 -0.45215076 4.0300465 0.98716956 1.0222111 -1.3573062 6.247715 2.216834 -1.5362147 -4.646407 1.6425514 -1.1848677 -0.29942313 3.3889477	Camphene is a monoterpene with a bicyclic skeleton that is bicyclo[2.2.1]heptane substituted by geminal methyl groups at position 2 and a methylidene group at position 3. It is a widespread natural product found in many essential oils. It has a role as a plant metabolite and a fragrance. It is a monoterpene and a carbobicyclic compound.
91665	2.3484116 5.0463815 -3.5949748 -0.53992486 -1.4480381 -2.5417113 -5.216239 0.90586764 -1.036255 0.69768405 3.3564699 -3.591295 -0.118995935 7.673707 0.24703366 0.31995422 4.2772603 1.784785 -2.4150312 3.5421016 -3.84747 1.1808984 -3.2135172 -2.7197607 0.14136139 -0.34341374 -1.5497885 6.7797112 -1.0131912 -1.159996 0.42599523 -1.0178664 2.1725717 2.741509 1.5148702 0.9551532 1.8419989 0.67342514 -0.8356057 -0.5170859 -2.546061 0.420995 3.1590602 -2.0143437 -0.3298759 -2.231467 4.074868 -3.6650338 -0.9198449 -0.5435452 2.165083 -0.46482223 0.5630238 0.94499487 -2.5386982 1.2484773 -1.7896901 -1.7492908 -2.170532 -0.36944085 -0.32167023 0.43057382 -2.2201025 0.9774891 0.3012324 0.83385223 -0.5460434 1.7737796 -1.0229442 1.361408 0.25651243 1.3209349 1.3952279 -1.8096521 2.201648 -2.6376634 -0.929132 5.1055098 6.1396227 4.4811187 -0.116223514 -3.1396484 -0.29181898 3.227664 0.51065195 -3.2578406 0.43725425 -2.3869402 8.408039 -5.0025883 0.42471385 -3.280582 -2.5191486 -0.10294977 -2.1851118 3.368919 -2.4788868 -0.86234015 -3.4631495 0.84039897 -0.79607195 -5.136235 -3.9623501 -0.55553997 2.7004576 0.6035435 -1.1747468 -3.0644448 -1.6345569 2.9022803 -1.3678243 -1.7276776 0.21408784 -0.95709074 5.2361374 -2.366033 0.49150634 -0.08508415 2.4505782 3.4226289 0.030296084 0.21561457 -3.0532901 -0.10655013 5.186754 -3.9651816 4.630004 3.6656694 0.20718911 3.8930142 2.7876797 0.64777565 -6.3256235 1.0318387 5.189308 2.1618743 1.8144797 0.9947034 0.71622163 3.8604422 -1.598641 -0.6812616 1.02631 3.5616493 0.9945503 -0.3421627 -3.6199548 2.8763435 -1.6654298 0.59416384 2.0214875 -3.3349662 -5.0493197 0.04905591 -1.9937145 -1.3670037 2.190991 -0.28746343 0.06944479 -2.733312 -1.0813762 -0.32034418 -5.9155264 -2.3674357 -0.6870463 -3.8886724 4.214725 1.5351801 -0.974353 -2.207484 -2.3532987 -1.6302404 2.9374855 -0.7244181 0.4916473 -1.0594214 -1.8584926 0.9152734 -2.2559645 2.817953 3.8364604 0.64221346 -2.514079 -0.8364286 2.682255 -1.2504233 -1.8207028 2.1453571 -1.8775549 1.467355 4.209294 -1.0074328 2.5773997 -1.7019726 -3.6476283 -0.013798177 2.1607418 -1.1053799 -0.4892213 0.24933681 3.6673346 -4.034441 2.1252384 1.2570353 2.4050794 3.2479665 1.4485705 -2.291349 1.6509053 2.0048478 0.074284025 2.1827893 1.3357553 1.795652 3.4952602 0.31468487 0.5483658 -1.4443651 -2.7740297 0.29044142 4.258341 -5.5777206 -3.038808 -2.136033 -3.200285 -2.1852818 2.9810023 -3.1261172 -0.31726366 -2.4958096 1.4899006 1.785246 2.8288918 -0.55260974 -0.23014116 1.3268304 -0.6542606 1.2273539 0.9576819 -1.1118157 -1.9104668 -6.538696 -4.6883407 0.9425235 -2.9340217 -1.5905107 3.577009 2.2622402 -1.9154595 -0.19213822 2.441884 4.311486 3.9136271 -0.6174875 -3.1461146 0.21906549 3.3674393 -2.616959 1.0295001 -3.4602685 -2.3071592 -0.44769245 -3.5055885 1.8556236 -6.798416 -3.0535748 -1.5354531 -0.31945226 1.7468987 2.7543035 1.4287412 -0.74814504 -0.2439889 6.1721535 4.9302797 -3.6147897 1.0605774 0.52453566 -4.2142735 -3.1778665 -6.8620734 -4.333973 -3.9815667 2.8386233 1.6556251 -3.8219159 -0.620206 -0.16273442 2.4045453 0.5845564 -0.26804858 -0.5732084 5.1153584 -1.7737856 0.75986075 -4.188412 1.2779511 -1.1283599 -0.8019339 2.9634528	Pyroquilon is a pyrroloquinoline that is 1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline in which the hydrogens at position 4 are replaced by an oxo group. A fungicide used to control rice blast, it is not approved wof use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a pyrroloquinoline and a delta-lactam.
118796936	-2.137718 7.1609426 3.8585107 -0.7781666 -0.093448445 -21.550337 1.9090897 -0.4171457 13.461053 5.8608804 -0.21154818 -4.8589606 -10.853502 8.339841 5.6464443 -1.3046304 7.1117406 -9.889106 -27.546453 12.830868 -7.199072 -18.469131 -12.850919 -5.3747087 -10.087278 2.3429184 2.7116213 8.492007 1.9907197 -6.534216 3.165348 -2.2494054 3.0629063 9.941609 19.678469 0.13500303 -6.304712 11.40708 1.4716259 -0.5767309 -13.110463 5.094642 -0.8766552 1.3736767 -2.7725554 -0.3456649 -0.5803821 7.3655143 -0.766916 23.173677 7.823389 -4.8823447 11.898593 1.1935803 16.861776 0.64998966 -4.474019 11.920774 -4.6554723 -2.137167 5.2435718 -7.5801406 1.263003 7.8828263 -7.0658813 -1.1994513 5.326626 5.5158334 -0.4255261 -9.529785 0.53555936 5.4714117 -13.032673 5.2097483 0.7480308 -8.021155 -19.74344 13.062617 0.30741248 3.340087 -12.007417 -8.182788 -5.495882 3.8458319 6.6985474 -3.857496 10.135408 1.8740911 9.664904 -3.9834402 -1.4526082 0.05607838 -0.30965814 3.8581586 -2.9055226 -4.6213655 9.389268 2.5128253 0.65147823 -5.4916515 10.942584 -1.6639669 -15.251897 -1.2041521 11.82937 5.3220963 -3.0919795 0.54628664 0.94740653 6.682626 -9.3641615 5.9915333 5.138035 -1.912296 16.846312 -11.598322 -4.6203384 6.313607 12.051363 8.563668 9.915265 3.6734474 -12.672336 -4.699705 8.240325 -22.537806 18.556612 8.785473 -14.748646 9.107015 -0.15164602 5.2763777 -16.314888 19.556461 23.82636 5.0344257 6.137539 -3.2362814 17.228882 16.686665 -9.172107 -0.6197581 3.3203921 5.233682 23.745022 -7.7198815 -9.387179 19.190002 -14.794218 2.4965086 9.309352 5.5342364 -11.367136 3.9423845 0.03539212 5.599825 21.472378 11.478694 22.129934 -5.885594 -21.80015 0.7606155 -10.880876 -0.4231962 4.9121366 -2.9503448 31.012733 9.885932 -13.861539 -0.8928585 9.181126 13.228097 8.677632 -1.8499317 -3.9630663 0.27777332 15.302178 15.145736 -3.3292072 -1.4524043 -11.346207 2.6681795 -11.70869 0.8811249 1.2681079 -4.296086 2.676281 -9.615666 3.9375763 -0.8785893 7.7591467 6.699237 3.2833138 6.398075 1.5373194 8.681224 2.3128557 1.278353 2.6970851 3.6816118 1.6370442 -1.3913193 6.736979 15.441594 6.56003 -0.4239198 -2.191385 0.109265804 -0.68436575 9.007026 3.2023346 -2.8315208 -9.262154 -4.362018 -5.756257 10.173799 -1.3961506 -0.65275437 4.0619345 -6.8473725 -2.4507778 -1.08814 -1.0514239 11.033916 -5.018098 -10.902339 -11.266083 3.8237627 5.0571427 4.7040796 0.882759 2.522541 3.4362302 2.003269 -3.1900344 1.7564209 12.288021 -1.107209 -15.378272 -8.105453 -4.281672 -1.0159616 -1.0564988 -1.5395173 9.340915 2.7491992 2.2381089 -6.9497895 -3.0955763 -3.688568 4.855663 3.8781579 -7.703657 6.4644933 7.242273 9.177219 1.0397316 -16.38933 -7.050526 4.7560935 -9.046261 -6.897726 1.7066587 -1.348204 1.758358 -4.6423807 7.8153815 5.585522 12.242601 -1.766532 1.4429123 0.39673868 1.5736154 0.05175528 17.371881 14.575417 -1.688993 -8.131748 7.3066597 7.227904 -0.11313951 -3.7780209 3.4910815 1.17278 9.947469 -11.722055 -7.433064 -4.9946027 14.2541 3.7007346 4.9800615 -8.181673 20.747185 -2.1514199 3.816473 -18.49486 -2.53995 -4.18219 8.594667 4.982503	Alpha-L-colitosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine is an amino trisaccharide which has an N-acetyl-D-glucosamine unit at the reducing end with an alpha-L-colitosyl-(1->2)-beta-D-galactosyl group attached at the 3-position. It is a glucosamine oligosaccharide, an amino trisaccharide and a deoxy oligosaccharide derivative.
5057599	-5.1353893 7.1477723 -10.683937 -4.6302543 2.8445954 -18.381973 -15.901645 6.38306 -11.815475 11.6780615 16.085543 -18.136497 1.4856 12.307674 12.795735 -4.4189377 4.8813815 -1.0592808 -24.75202 8.81403 -13.858949 -3.7756526 3.2246284 -11.848778 4.0335026 -5.512184 -1.32647 13.059746 -11.441103 -12.823554 -8.15743 -1.6835814 3.7991462 8.165063 -6.2950845 10.82883 0.6699249 5.7877483 1.4130898 1.4135768 -6.3081403 5.091088 0.38559765 -2.859914 -4.6408343 -4.7700415 20.560385 -12.663742 -9.611694 9.758179 14.069097 4.9728594 8.915818 8.658357 -1.32582 0.30801114 -15.42309 -6.5370483 -11.483891 -1.0604457 6.930534 -1.1973673 -1.7353067 -2.7693384 -7.0484805 6.2732086 2.8789544 4.388188 -3.5826092 6.83892 5.9440255 -2.0635495 -5.598267 3.705819 -7.4507694 -7.25122 -11.993127 9.807687 19.817188 20.659094 5.778061 -13.778804 -4.230265 4.782055 -5.859007 -3.1961105 -1.5509123 0.35208583 14.852716 -1.1595567 -0.2181949 -12.18363 -9.6213455 4.5460534 3.082833 4.519922 10.421783 -8.105253 -14.124962 4.370301 -11.8092785 -3.336234 -14.7665615 -2.281108 11.4314165 -1.9219624 0.13860694 -12.264325 5.5600433 3.3706427 -18.77301 -1.8308796 -8.108978 -6.0957394 13.233778 -4.069641 10.22432 1.7402226 -3.0787454 16.581356 6.0891647 -7.584315 -10.350318 -10.970497 19.761679 -6.186513 9.337055 12.839254 3.0906167 7.108144 10.233345 -0.64857376 -11.162822 5.252919 5.169865 0.25763297 -3.7589993 -19.651428 1.0327983 10.473455 -9.292502 -3.8179884 0.6264268 3.7777808 25.344315 -7.3256745 -7.8017983 5.919743 -13.245583 -0.8221744 22.26715 -16.022572 -15.389435 -1.6343699 -2.2678926 -0.62217593 6.973587 -1.745864 0.20454393 -9.538289 -0.8669628 -2.7656298 -11.171561 0.3579083 15.716769 -7.9311485 19.79008 6.1046762 -9.547833 -12.43168 3.7933843 -1.8255504 14.371621 -1.5829616 7.490652 -2.8603063 15.613991 2.6278696 -13.994621 -2.579402 15.66573 5.098566 -10.266458 -4.369256 6.4713545 6.004997 -14.81375 7.6827474 -2.1550326 -0.46768954 19.924799 -1.6229005 3.6401634 -1.3045655 -16.621958 -6.97289 9.865125 1.5736128 -2.9037728 -7.602496 -2.6123083 -30.801098 6.983567 8.9763565 4.8396106 6.022238 2.8540466 -3.337341 18.848803 9.655393 -10.29773 19.60988 3.5904129 6.4692554 11.365187 4.17944 -3.8491628 6.4753685 -4.5888324 -8.448594 0.5315964 -20.819548 -14.290316 -6.1845884 -12.373921 1.0268278 18.98718 -5.344921 6.425881 -6.649996 5.007498 22.837038 1.7551409 -1.3932693 -7.271572 3.7862692 -7.0690026 -0.19512418 2.1146939 -4.421678 4.6412005 -14.666907 -5.9846935 2.0475383 -4.9468365 -4.2953715 15.628711 -3.505245 -6.5742197 9.345416 0.74291205 14.993178 11.717432 -1.5378397 -16.438444 1.4159106 5.758351 -7.9543805 4.1302323 -12.255181 2.4112449 -9.827045 -7.160543 8.554119 -15.398915 -3.4194043 -6.7972407 8.72826 0.17812774 12.566885 3.6679394 -5.1395726 2.2190773 25.581753 22.225641 -13.042283 8.888349 13.174882 7.3303 -0.13669686 -18.851479 -20.0548 -10.023012 15.447245 16.833834 -11.5342045 17.097574 -3.3386817 10.5695715 0.18334451 7.655287 -1.6360964 15.655799 -5.261685 4.2345734 -7.110099 2.8699594 5.7399635 8.398191 8.376875	Sirius red 4B(2-) is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Sirius red 4B (acid form). It is a conjugate base of a Sirius red 4B (acid form).
49792050	3.1320362 21.899824 2.0684857 1.1733785 -0.5077649 -31.644363 2.827874 5.2958922 14.880076 7.606898 4.267243 -9.391377 -11.866594 11.797044 3.4555235 -0.98330665 9.025582 -5.6971865 -37.631634 22.726633 -12.599805 -24.67617 -21.401945 -6.957068 -16.783236 5.9683585 1.5519615 11.625918 -0.16207914 -8.057388 2.1759143 -0.9821255 4.6476526 14.371085 26.156534 1.1726749 -4.1958866 16.74431 -1.7874362 -3.0060186 -18.617083 10.876722 -1.8378243 -3.3721538 -11.806416 0.008427374 0.6222065 4.8573194 -5.9790335 20.473703 14.967531 -4.853638 11.72921 4.712538 19.895172 1.5489097 -4.2702074 11.643763 -10.412485 -8.181642 8.253204 -12.539942 6.414577 21.140175 -8.283709 -0.029809788 6.009239 5.826077 3.7403572 -6.564708 0.80391943 10.382445 -20.766727 7.663977 3.7141407 -3.180391 -22.33002 18.216352 -0.3935541 7.564926 -11.538412 -12.270368 -5.1883664 3.2623286 3.4993095 -5.448877 16.012802 5.0254135 16.049772 -6.512521 -2.6270099 -2.862603 0.9369241 3.250498 -5.8717074 -0.91547525 17.915005 -2.540063 2.675511 -4.4962773 18.62466 2.6943347 -20.881657 -4.1012735 8.664333 0.871832 0.74427557 0.99160576 5.35874 11.838718 -12.94286 2.5060787 1.9900877 -0.41621926 23.429895 -10.903428 -5.6711173 3.0237913 15.203962 9.861655 12.773045 4.405301 -29.458042 -2.0269008 8.651747 -24.324306 23.844341 15.61464 -15.555949 13.699938 4.5416646 7.606698 -20.382961 22.312595 36.248947 2.0277946 14.5129595 -2.2255802 24.631252 18.304495 -5.5607185 -0.09235099 2.2749453 8.676665 32.172535 -15.995939 -11.275736 28.322092 -18.077635 6.0806365 15.702337 7.223187 -19.185198 1.612589 -1.2563922 14.835435 29.810198 19.59792 26.144554 -8.924599 -20.912548 -0.053792447 -19.356812 -0.157558 5.720901 -8.136874 42.146667 7.2240195 -15.723609 -1.7016995 13.396472 15.97065 15.329265 -7.827016 -4.655221 1.2795321 25.858309 15.424971 0.64969385 -0.11830492 -13.805444 0.3206831 -15.099835 -0.69167256 10.055507 -0.2678844 7.2912498 -11.890166 6.882281 -3.8952003 12.028465 11.869118 7.8137717 3.1129713 -0.54776376 13.457935 7.628839 0.4514783 -2.4499722 -0.16995613 -6.8421025 -4.304072 14.407307 17.358313 12.978654 1.8444813 -1.7804406 0.14119725 4.025297 16.233524 6.8712378 -1.3146908 -11.47518 -3.0455859 -3.694538 9.762778 -4.106725 3.6166377 13.908682 -5.839473 -7.435005 -5.953049 -1.3011656 17.171722 -9.581053 -16.847149 -15.591716 4.2409234 2.484045 4.9546146 1.0038185 8.169763 1.4451314 3.2276413 -3.5420194 -0.87415874 18.013344 -2.1377351 -17.63119 -11.679397 -2.226509 -2.3243454 -2.5156384 -1.108057 15.0048275 -2.2139072 -4.2136517 -10.452859 -0.21672797 -4.337987 6.9779553 3.9474323 -6.190868 9.007399 7.7698774 13.760426 -0.767549 -24.525553 -6.343385 6.437766 -12.034652 -7.3925233 3.277775 -1.7407722 8.049387 -9.045105 13.168411 2.3476326 9.123122 -6.2724433 0.60155845 7.6171436 3.1863337 -9.364488 22.933811 20.71028 -3.5934646 -16.717865 5.216354 7.9740443 7.5868063 -9.286107 -2.743114 0.3022644 10.439067 -17.115116 -5.025997 -5.9023857 12.143908 -0.97379434 6.783101 -17.75436 23.64799 -4.4503555 3.464605 -20.007246 -7.1602387 -1.8627914 12.358553 10.365952	Alpha-D-Kdo-4P-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae.
135563726	2.7885635 7.904101 -2.86732 -2.23698 -3.1091578 -6.2528605 -8.8300085 -1.3111804 -3.0513294 1.5569319 5.4204736 -4.8026924 0.7826388 12.244846 0.9505292 0.12307353 8.486815 1.913913 -5.3609104 6.800791 -3.6088247 2.0241609 -3.936821 -6.9367466 -3.2632444 -3.1548924 0.52171206 10.936279 -1.9228455 -0.83581054 -1.1186395 -0.8249758 1.8884362 5.0620403 5.172212 0.5929395 1.8380433 3.1536365 -0.55722696 -1.6752346 -1.6549307 1.7632136 3.985424 -1.8301014 -0.13715121 -4.510078 4.122738 -4.1958303 0.84900475 0.8087044 6.3903933 -2.8744388 1.2536415 2.1394544 -3.2221289 0.13888182 -2.8548303 -3.112795 -5.307419 -0.8791282 -0.5078744 0.47998905 -4.8332887 6.540893 -1.0747514 1.0126221 -2.3053901 2.6165295 1.8297081 0.25918016 -0.3033226 4.6092176 -1.7684197 -2.5159373 1.2121681 -3.7437415 -5.8535933 11.168905 7.1841235 7.8171277 -1.0890424 -5.074713 -0.23864737 6.256505 0.2766208 -5.732696 0.07923892 -4.2514076 11.063834 -5.412929 -0.53939456 -3.3254874 -0.339433 2.1905303 -4.205668 4.288103 -3.5158005 -1.0988551 -5.218057 -0.49572006 0.686531 -8.196157 -8.475571 -2.8980687 4.8469653 3.0519814 -0.3679934 -6.8186893 -2.4583693 4.7063894 -1.5438892 -3.014228 -2.2415192 -1.167008 9.08622 -6.912826 -0.029636547 0.75697356 4.670139 5.628252 1.3238258 -0.32011396 -5.116234 -0.51657516 8.7981615 -9.668386 8.986758 4.213905 0.37694457 4.933051 5.3603587 -1.629582 -11.619419 4.931028 9.554895 2.690608 1.7781365 -0.72084934 3.2334454 7.533918 -2.8626332 -0.97134507 1.3558345 5.7732882 6.569116 -2.706981 -3.453797 5.104144 -4.198315 2.4778666 1.9838421 -1.1977726 -11.273469 1.9309092 0.022169702 -2.0466516 2.802487 2.2139778 3.8644218 -7.5372615 -6.187569 1.2636971 -5.5576725 -4.393737 -1.729739 -5.7615957 10.138018 4.7088547 -3.655008 -1.8653029 -4.508049 0.1305471 5.0762634 -0.5954242 1.5371844 -1.5959411 0.39918968 3.3771708 -1.8014326 3.1840122 5.9654975 1.272465 -4.8027782 -1.9659996 4.966838 -4.407622 -6.1551886 2.0700867 0.27109587 2.5811322 8.101563 0.86235374 3.3905897 -4.577882 -4.9343324 1.8584402 6.709594 -3.1424384 0.61065435 2.4859 5.1153355 -4.2021694 2.6388147 2.743828 3.532403 3.9451334 2.973403 -2.2264426 3.984112 4.692878 -0.05053059 3.6350489 0.7008861 -1.1232597 6.8643203 1.5018183 1.0133946 -2.7660582 -3.2909348 0.80164766 5.3185616 -7.47103 -3.1955044 -3.4801583 -6.386473 -2.2237782 2.730632 -4.889208 0.0027212016 -0.82162154 1.9584763 2.645759 4.479582 -0.8938729 0.70251596 1.7928846 -1.5731683 0.69323266 0.21185754 -2.0029984 -0.23539661 -7.4925737 -5.9088755 -0.38119805 -5.258488 -3.1620762 2.6399806 3.2504902 -3.459146 0.978858 5.0202055 4.1986365 3.2460942 -1.1044528 -2.0118644 2.342823 4.670622 -6.264234 0.82470196 -5.1773386 -3.0179229 -1.8096995 -7.5609293 1.4644709 -9.682411 -1.5008942 -2.2220058 -0.17763264 3.1384964 3.2875373 0.35900187 -2.90878 0.9014004 9.246754 7.099974 -4.484033 1.4252329 1.7754483 -4.1512823 -5.847329 -12.552965 -3.9164839 -7.3723407 4.2416244 0.8202846 -4.524021 -0.31112456 -1.0356276 5.1888094 -0.93185794 1.3527882 0.62513584 9.520908 -2.6443923 2.1945202 -4.3577685 1.7983744 -1.896587 -0.07478495 5.365822	(16R)-deshydroxymethyl-stemmadenine is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7R is substituted by a methoxycarbonyl group. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a bridged compound. It is a conjugate base of a (16R)-deshydroxymethyl-stemmadenine(1+).
444000	6.0057545 8.152652 -0.35314548 -2.6563988 -0.0082165 -8.03972 -6.8491187 2.169829 -2.3831804 7.992641 12.675646 -6.7192063 -1.7112842 8.367241 3.184916 -1.2401782 6.75731 -0.64396864 -12.67645 8.500818 -11.068612 -8.376176 -9.610313 -6.598684 -8.263108 5.9276276 -1.9953022 15.178109 0.4348203 -7.0842443 -0.424138 -0.5924578 0.8876931 8.7272415 9.39933 1.7418905 -0.41859603 9.790117 -1.5135131 0.41530758 -10.104813 -1.0703957 5.1738334 -4.9797773 -0.016127825 -0.9493715 7.0277724 -7.090872 -4.4081907 3.2755315 10.002455 -4.7778563 8.383 2.578949 7.2186246 4.9334726 -1.8324733 1.8039267 -7.3664923 -0.86082995 1.5206729 -3.260666 -0.98502827 9.597605 -0.32275486 1.6415391 2.474303 0.12786204 3.1376896 -1.9011812 -2.5447783 5.446314 -6.2276244 1.3626902 0.54608417 -4.271415 -5.3933873 8.393406 9.737874 5.612761 -1.8982439 -4.822148 -2.625455 3.2214303 1.4496343 -7.587369 6.2651234 2.0749917 15.147155 -2.1498744 3.32702 -2.096103 -4.0423255 1.1545463 -6.0025034 5.05394 1.8987219 -0.8114209 0.1747669 -0.024860725 4.9777136 -7.431215 -10.589255 -1.5613087 1.6702957 2.2641354 -4.7337275 -9.111851 -2.1070795 12.564533 -10.447286 -2.726748 0.610322 -1.4986359 8.334871 -3.8381133 0.42057875 0.85121506 2.6568508 7.8750014 7.6510186 -0.79876435 -9.258245 -2.9392817 9.842773 -15.713492 13.865918 7.95147 -1.9306533 9.573116 8.119098 -1.8204874 -13.2801075 7.619008 11.168168 6.680948 8.48464 -0.349352 9.510877 4.648263 -6.4827976 0.7624855 1.085704 4.0718856 4.607454 -8.523387 -3.6117098 8.571296 -6.844355 2.2106504 2.177072 -1.9593633 -9.168518 -1.5004927 2.3080308 -0.7297917 10.314891 1.7996123 6.107383 -4.60056 -7.95383 2.607182 -11.400732 -5.5414176 -4.149989 -6.1019764 13.82594 6.5015454 -9.332389 0.19400491 1.6016895 3.3727531 4.7865314 -0.569635 0.14370325 -6.960323 4.8097186 5.6690993 -4.96398 0.20802554 1.9938823 6.9734097 -10.412642 -1.8176732 5.060855 -0.5238391 -4.5659056 2.4968772 0.6462142 2.0962582 9.478615 7.4077005 3.4720843 -2.323687 -3.3189805 -0.48360866 7.622863 -0.26842666 -1.4908776 2.3663046 0.97652483 -6.435118 6.936941 7.107836 6.1168804 3.3006618 1.3385179 4.15879 2.4554918 8.692266 -5.4246464 3.7585182 1.3001094 -5.2677374 6.345248 1.787261 -2.97667 -1.9736394 1.4300587 2.2978685 4.775372 -9.887369 -7.177536 1.8114688 -3.3442984 -8.202726 2.1032073 -4.251738 1.1840872 0.30687165 1.8430817 4.3189387 2.9689674 -0.29307407 0.90610325 5.1928153 4.4084654 -0.75819284 -1.8843274 -1.11854 -1.6221849 -3.470856 -4.318778 1.7117178 -3.415284 -3.5776267 4.2579393 5.618361 -4.7253304 -2.1258888 3.2963912 3.2865415 3.6521854 3.2813005 -3.7300642 2.3860064 5.4804225 -7.2475767 1.9275894 -1.4316432 -0.9047744 1.5762929 -1.0581646 -0.81411743 -5.0131593 -4.055982 -0.68931556 -2.4950762 7.1996913 1.7450113 -1.2320809 -1.5752841 3.5390992 7.28464 16.369913 -4.128372 -0.7747588 -3.6966615 -2.4326365 -4.9082675 -8.901016 -12.80111 -6.049512 1.749506 4.032814 -6.052105 -1.8379092 -5.697714 6.78143 2.726456 4.6361337 1.1999623 11.201631 -3.8795362 3.3560994 -8.608599 1.8623819 2.9609468 5.4620914 5.831541	Estramustine sodium phosphate is an organic sodium salt which is the disodium salt of estramustine phosphate. It contains an estramustine phosphate(2-).
37463	-0.6151036 2.4082115 -0.8927508 -0.93236864 2.179482 -1.4201763 -3.0785353 3.032503 -0.13368897 0.53013027 0.42502737 -3.2440727 1.0931809 3.9293518 0.15541068 -0.43962884 0.41549677 0.90344983 -4.9898276 1.7350717 -2.3646734 -0.9027759 -2.131924 -2.6622949 -1.0456839 0.9111652 -0.81129706 1.9693811 -1.6937982 -1.7791994 0.59979063 0.4401693 1.2450918 1.7047721 1.6778697 1.3194436 0.06334594 1.9524722 0.39643282 -0.041441888 0.033283696 -1.1879505 -1.4118712 -1.0624713 -2.5886009 -0.4564493 1.3832915 0.49588874 1.0661293 1.683185 0.49450365 -0.49604586 0.90348876 1.6693999 -0.16516902 -2.0333157 1.3746763 -2.5151355 -1.8436269 -2.0180998 -1.9691582 -0.2451972 2.1695023 1.4058877 -1.0280358 0.4165573 -1.2819201 1.603488 -0.6102527 0.76401746 0.22363025 1.1409765 -2.5176792 -1.7766972 -1.224253 0.21680099 -2.1375034 1.6565893 2.6297724 4.058175 0.018569767 -0.17718391 1.4089633 2.9506288 -0.91311306 0.6490921 2.373074 0.018164558 2.5177112 -1.6364793 -2.4030743 0.5232927 -0.24374542 -0.6085863 -1.0311148 0.6209092 -0.2117053 0.4113475 -0.8053188 0.9062336 -0.5505264 -0.38848177 -1.5816646 -0.34313786 1.4300647 -0.9905254 2.919104 -1.3923274 0.3389695 1.6762526 -0.7709367 -1.1125809 -2.3163157 -1.5376449 2.5268724 -2.6429286 2.4775622 0.6606809 2.0038292 2.9572296 2.2546809 0.31830296 -4.1489186 -0.09161786 2.2166548 -2.9552534 4.3551 0.82598543 1.4941168 2.4848988 4.258924 -0.7096321 -2.4397798 1.6143707 4.421108 0.952232 0.093820244 -1.1941363 4.655309 4.7444515 -1.211831 -0.61834145 0.30967104 2.7958093 3.1231518 -3.4672382 -1.662913 2.97682 -5.305682 1.5142783 2.3624916 1.0006697 -5.2995205 -0.2769171 -1.3320496 -0.6301179 3.8223236 1.6329889 2.425072 -3.1915274 -0.95462525 1.2644095 -3.1674812 -2.1929514 2.2056303 -2.888121 2.5753477 1.5389035 0.4755636 0.41455173 -0.8128624 -0.04330633 2.198055 -1.5677056 0.9133559 -1.5467184 1.5493722 1.1812557 -1.394924 -1.8664603 2.822143 -0.682171 -0.40619257 -2.0124693 4.081283 -0.97730553 -1.2661287 1.2931353 0.40179735 0.21901935 5.9935584 2.3056946 -1.2433895 -1.5388803 -2.3182101 0.15748855 -1.8579738 -0.544342 0.5378373 -1.3397729 0.687452 -3.5084028 1.9502795 0.97871923 -1.195015 1.4799974 -0.004759595 -0.39612153 2.4989982 2.0440664 -0.15435901 3.326617 2.28414 1.0323344 1.7661248 1.4690372 -0.37820566 1.4175128 -0.963603 -0.9099422 0.18224013 -3.7031407 -1.9497098 0.16889542 -4.3508916 -1.401553 0.8402052 -2.837904 0.6305361 -2.189282 -1.4939852 2.5782228 -0.36350983 -2.0080528 0.6427945 1.061266 1.9972547 0.31881914 2.0686698 0.9820558 0.97002053 -2.1402683 -1.4947733 0.35110146 1.5625314 -1.4782574 1.7400447 0.52446353 -0.10019609 0.8500382 1.8811424 1.2573205 0.8378549 0.2921483 -1.6972768 0.20112017 1.9567305 -5.3542156 0.259681 -2.1099863 -0.08585173 -1.4642256 -2.375636 1.0268042 -1.0702295 0.62764895 0.8813589 0.52666837 0.7728343 1.1507844 -0.84269696 1.1678294 1.3967396 1.7254074 3.190944 -2.354495 1.6291218 0.14586003 -0.45239627 -1.338304 -0.8528057 -2.8971941 -2.0031033 0.5334726 2.8734076 -2.7904377 1.020709 0.27606162 1.2993779 -2.0114865 1.795347 0.57371026 1.9241383 -1.4134474 0.44604886 -2.0693653 0.23179226 0.8984904 -0.43912393 1.3006476	4-methylhistamine is an aralkylamino compound that is histamine bearing a methyl substituent at the 5 position on the ring. It has a role as a metabolite and a histamine agonist. It is a member of imidazoles and an aralkylamino compound. It derives from a histamine.
44423076	-0.26878807 2.860404 -2.5074654 -2.0142744 -4.0509806 -0.75854033 0.09352359 3.8396492 -1.2421615 2.7951274 7.0168204 -5.174985 -0.029194728 4.879878 3.1263075 -4.888491 3.2193635 -1.1331725 -6.088763 3.1136198 -3.9930928 -5.5250783 -3.3228197 -2.7670615 -1.7576219 0.4490751 -1.8417822 6.1986775 -1.400917 -8.240556 -2.611768 -2.4929607 1.3119258 3.6502473 2.611312 2.9607325 1.424813 0.52427036 1.0575078 0.74525535 -2.7223628 3.5876489 4.925742 -4.5874925 -2.5994017 1.1188587 5.18369 -3.2814498 -1.7821279 -0.7092067 6.710909 -2.4878051 3.2752292 3.528262 0.81923723 2.588957 -2.7047348 -3.9016645 -3.1379635 0.628248 2.247883 -0.81923056 -1.8121331 3.0986102 -3.7801406 2.7246652 1.8344936 1.4931027 -2.1635332 0.3672204 -1.745838 0.8678609 -4.494493 -1.8985727 -1.7635529 -1.1263307 -2.9898043 3.4838457 3.2191896 4.882484 0.2640895 -3.3657136 0.32764655 2.2478328 -0.6341791 -1.7815348 -0.2937905 -2.2576325 4.85947 -1.5950162 -1.0775479 -4.2100935 -0.39117762 -0.0766726 0.48640043 3.1943784 3.1491563 0.038395435 -5.716201 -1.5081251 0.23013543 -6.173181 -2.3019743 -0.45590246 1.7628473 1.0817229 -0.16909118 -5.4198823 -0.93070525 4.5125003 -2.5673928 0.73251086 -3.437166 -3.2000372 4.049302 -0.56471443 3.2688239 -2.3272943 2.2768614 6.052045 0.9311589 -1.8176425 -2.5856414 0.40960297 3.7716691 -5.60165 4.9493933 3.9013143 1.0871757 2.3635297 3.9511456 -0.42815068 -6.3844185 1.2579291 4.1204257 3.71607 0.24575847 -2.2825036 5.024002 4.3969617 -0.79634 1.7408918 -0.19400011 2.219547 6.719875 -5.312676 -4.790264 4.011465 -1.5960544 -0.507176 3.4173255 -4.190001 -7.7371182 -0.35590887 -0.036817297 -0.73127514 1.9071509 0.77271587 1.0689263 -5.340175 -0.3258749 1.0306296 -2.4907079 -0.7672011 0.077278584 -4.4643984 9.411862 3.7527273 -6.558751 -0.69184804 2.0182927 0.82932216 2.7278519 1.6577232 1.46277 -2.7555044 1.0356466 1.9211802 -0.2988278 -0.7662065 3.3938482 0.470169 -4.866772 -2.0509574 0.5262588 0.13922459 -9.994122 5.229909 -0.40928566 1.3111147 8.139178 1.8708276 -0.34472337 -2.2363896 -0.40845764 -2.509761 4.2137594 0.16726258 0.70669985 -0.93742925 0.17202115 -4.6073155 2.2587113 5.304016 0.09099807 2.3008273 3.3744214 -2.154115 5.1847305 3.0923061 -1.5773987 4.935409 1.0332582 -0.73530185 5.909636 -0.25421298 -2.3048131 2.8601508 0.9820551 2.0866063 4.9607916 -6.817672 -5.664306 -2.1750016 -5.7087336 -0.39018726 3.8926802 -2.0917044 0.6472061 0.11274059 1.5761122 7.855328 0.59033674 -3.1670623 -0.19309023 -1.3516893 -0.7219619 -0.44639558 0.05415669 -2.679288 0.95746964 -3.8341732 -5.1064415 1.5918125 -3.601451 -3.5381808 4.3843584 3.4270978 -5.693811 -1.352089 1.7601489 3.6363914 4.493173 -0.023174882 -1.9979901 2.8853495 2.834422 -1.6813107 0.9494694 -5.8836474 -1.9669354 -0.1648367 -6.076005 1.9534938 -4.072219 -1.7079481 -0.9774693 1.1364261 3.145727 -0.104209915 1.2279359 -0.24986188 2.4543753 8.8906 6.1032 -4.5893254 3.5926576 5.4918537 -1.1805867 -1.9237444 -5.439959 -4.197687 -2.8588939 4.357338 3.5518398 -2.0562792 -1.4874883 1.6287256 3.5933444 2.4986274 5.805294 0.783632 6.3106318 -1.6616591 1.1590617 -4.5417347 1.075086 0.81641513 1.5453371 2.960423	Carboxylato-PTIO is a benzoate that is the conjugate base of carboxy-PTIO, obtained by deprotonation of the carboxy group. It is a member of benzoates and a radical anion. It is a conjugate acid of a carboxy-PTIO.
72193651	-3.824166 8.8465 1.0420274 -5.335555 1.1487098 -23.055626 -10.340886 1.3526636 1.0222373 3.9138086 16.074848 -16.603388 0.6244793 21.885187 15.093898 -0.9029949 9.931786 -1.816184 -29.850126 14.43475 -6.4480066 -13.881648 0.5546817 -14.346405 -3.3442776 0.7333156 0.7294484 18.291592 -3.8254986 -5.764943 1.6322131 -2.6316023 7.8921595 9.043182 8.30113 5.886764 0.20273685 7.507314 3.4857645 -2.9753299 -7.0093575 5.520832 -2.781763 -11.868734 4.6846485 -5.6171455 11.39251 -6.0161753 3.0245607 17.692083 13.769474 -1.2226567 6.78906 6.4465785 4.237787 3.5449984 -11.759893 -1.1042645 -5.566835 -2.3810892 -5.659913 -6.365027 -5.2720633 6.9773827 -2.0512109 -2.8275948 3.0912268 2.5663476 -0.92109966 1.4681273 7.3188686 0.89256835 -5.7064385 5.146053 -5.3621216 -7.9217386 -20.462658 22.989862 13.2074375 13.929499 -1.9517156 -10.690112 -2.9520078 0.9420542 3.8417761 -3.3321877 -1.1844991 -4.8981805 20.083578 -8.112393 -2.724525 -12.246196 0.9378075 1.0563102 4.360609 -0.6904214 7.7557073 1.1105154 -8.428076 -0.41858116 5.5393476 -12.251836 -17.17691 -5.063411 9.949744 5.403457 -0.26669568 -9.406324 6.331863 -0.20441818 -9.203022 -1.5042336 -5.859558 -3.4753869 19.125525 -9.693531 0.5753908 2.68919 8.052208 13.069534 12.301943 -0.6958775 -10.7678175 -5.353723 15.690414 -21.503119 13.96778 14.174292 -13.106729 5.6197267 2.986231 2.3926113 -18.345428 5.10887 24.648582 11.8031845 -0.4733595 -9.3793 12.265246 17.245747 -8.192139 -1.6674732 -2.4387753 7.1713037 25.825264 -17.445543 -6.0316186 6.3952346 -13.27486 3.6429424 17.450415 -3.3035154 -25.806076 6.28218 -5.137414 10.20366 15.169478 4.5989146 9.025427 -15.428632 -13.448407 1.8536887 -3.9935217 -5.011579 18.215002 -5.894749 27.263933 12.113129 -6.914262 -7.13744 4.2301273 9.742669 13.305658 -3.5569496 3.511156 -0.43880746 12.980714 6.229982 -9.532034 3.522888 3.302694 -2.6608593 -18.723108 -6.3772664 7.9339447 -5.0233107 -9.071042 0.5361367 -1.2670672 2.4927633 9.822482 0.06936555 4.175016 2.828205 -8.437847 2.8693838 9.019091 -4.439694 0.012298629 -2.037094 4.750327 -12.150059 7.0481024 8.115785 1.6442245 -2.4509 -4.2559295 -2.3345284 8.748361 6.701145 -2.6096637 8.922581 -1.3639948 -3.1894078 5.262085 4.651789 -2.4917037 6.134128 2.4216523 -7.727617 4.266282 -11.531897 -11.2707 1.8351775 -10.83302 -4.760371 6.5273323 -2.7957122 3.4059906 -5.433871 7.457233 17.36017 4.4602823 -4.087594 -7.6208806 -0.3000059 0.20422079 1.2335906 -6.7824793 -6.83769 -0.81330127 -9.053467 -5.576095 -0.7401009 6.5717783 -0.5060062 3.1334038 -4.321994 -5.1076546 2.9278843 0.9321465 11.510878 3.9475212 4.0478516 -3.6704915 2.0136373 3.6161418 -14.464744 -0.9180404 -8.052613 -4.4522614 -11.342712 -7.6558237 5.3674016 -10.905536 -0.32658654 1.5884625 3.558969 2.806846 6.9090047 4.621751 -6.067258 0.4935022 17.149605 19.12503 2.4379895 6.2897363 7.1204205 8.201542 1.8844985 -13.627193 -11.062433 -9.134304 10.717193 13.092144 -9.6438465 7.1244717 -4.2559266 14.250956 3.6170382 2.2236068 0.22948253 17.478281 -4.0620155 6.2994585 -11.654919 2.2855618 -6.3180842 7.385424 9.016837	Malvidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It derives from a malvidin and a trans-4-coumaric acid.
72715851	-1.6956706 3.8488562 1.7754191 -0.9165841 -1.1005856 -12.835506 -0.13581802 -1.8107777 8.3247385 3.9824717 1.4636968 -2.736444 -5.8806186 7.941849 4.4068418 -0.5388881 5.237988 -6.425678 -18.311142 10.173224 -4.50385 -11.89151 -7.85321 -3.0010123 -7.965342 0.20894983 0.8502879 7.9735436 1.0864258 -5.0653024 3.2707665 -1.4783052 1.4451708 7.8907094 13.204648 0.4142853 -4.421344 8.1406765 0.46303332 -1.5601201 -7.1333466 6.4575534 -0.7687815 -0.41418672 -0.6338656 -3.5889566 0.13518275 2.489069 0.8754844 14.756274 5.5017676 -5.4137526 7.4478655 0.96236 10.980669 0.67991805 -3.0412693 7.0596128 -4.607617 -1.889514 3.2244344 -4.8300533 0.37012342 7.7863774 -4.7772617 -1.8986359 3.8914626 3.766832 1.8527277 -5.4637995 -1.333397 3.252817 -10.03857 3.8504486 0.40987676 -5.0442595 -14.741596 9.4742155 0.20342226 4.4676595 -10.259333 -5.313645 -3.2399395 3.0134718 4.947818 -4.3706937 5.1276383 -0.8260975 8.537691 -2.88379 -2.4812002 1.7489346 1.1362092 3.7392645 -1.9009707 -1.5096954 6.244449 1.4207505 2.2843409 -4.923739 7.3028994 -2.677851 -9.6230955 -1.3792377 6.695527 4.7202454 -2.1425493 -4.724148 -0.7439986 6.6846833 -6.550455 2.7681518 0.90740186 -0.79640675 11.391412 -7.01085 -1.6503326 4.6088924 7.873861 3.8728426 6.249703 2.7393677 -7.287609 -2.4473119 6.852491 -16.897993 13.987397 4.62963 -10.130319 7.094434 1.0058552 3.6528442 -12.762151 14.812842 14.852933 3.2938251 4.099801 -0.31759864 11.89718 12.158011 -6.0052195 -0.7647767 -0.54121107 2.4935844 15.256821 -6.821419 -5.7749095 13.383044 -9.895138 1.8765496 4.791027 3.9421668 -8.23049 3.628334 -0.15636095 4.030114 13.142213 8.067049 15.184666 -4.572879 -16.326483 -0.04474956 -7.4001412 -0.2813901 3.8142633 -2.6969519 20.0938 8.66985 -11.470514 0.054914333 7.7977276 9.36718 5.124783 0.48418158 -2.7740366 -1.125051 10.951169 11.659578 -2.4446464 -2.0727553 -6.1744037 2.3169868 -6.8342333 0.5787319 1.6666445 -3.31892 -0.3099532 -4.6398 3.1833327 0.38978353 4.1712236 3.4538193 2.661502 3.2396586 2.1974475 4.641762 1.8602928 -0.90893924 2.6193044 3.4200625 0.6966511 -0.58837366 4.7625566 11.533986 4.596582 0.28451878 -0.54372406 0.99019253 -0.31334868 6.189104 1.1219965 -3.0267093 -6.252881 -3.978262 -4.120069 6.6840234 -0.6424612 0.59861284 2.3342288 -3.4583318 -0.62634903 -1.0310178 -1.0117563 7.2410126 -3.585476 -6.6267486 -7.226761 3.2262597 2.9776611 3.425581 1.1576207 2.3583436 1.5818582 -0.5331538 -0.88394463 2.283263 6.994007 -1.0409228 -10.44637 -5.713909 -2.2836564 0.19705679 -0.12514552 -1.5813156 4.870672 1.1853724 2.1116362 -4.464217 -2.1036875 -3.8385823 2.732509 2.1449666 -3.1346133 3.1467876 3.938788 6.387233 0.51598775 -10.426958 -3.3623421 2.9605663 -6.601227 -3.643541 -0.9895071 -1.2462934 1.3399417 -3.1976748 3.322927 3.8199804 7.615775 -1.3675025 1.0531689 -1.6797754 2.2816017 0.020274073 11.360568 6.4357443 -0.75214267 -4.679123 4.9610343 4.721249 -2.449938 -2.1378884 0.84455115 3.1118715 5.859477 -8.099496 -3.726683 -2.6833425 8.41019 0.77406096 3.7855463 -5.7839775 14.579731 -2.8100479 1.9576488 -12.780653 -3.3922348 -2.4500158 4.7195354 5.114889	Beta-D-Tyvp2Me-(1->3)-beta-D-GalpNAc-OMe is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 2-O-methyl-beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.
25564831	7.258686 4.5287 -0.1497843 -3.0405476 -7.1639953 -4.8309245 -3.8071027 -2.2357843 6.013067 10.4777 11.01899 -9.597462 -5.081964 15.704925 5.6108055 1.6676253 18.515131 -4.8754106 -11.789454 7.2264915 -3.8697367 -18.80187 -11.314813 1.9839519 -10.648025 4.9786325 -0.19504349 17.427685 -0.07264633 -10.393297 3.7459054 1.8022375 -2.6231446 8.630932 14.900961 -0.2844301 -2.567839 7.398367 -7.388856 0.17135972 -10.288007 7.693255 21.435818 -4.4483247 -3.6222527 -0.4889028 0.56163734 0.12152414 -4.377778 5.9354134 8.589592 -9.766074 6.210407 0.65040946 3.024299 13.964239 -0.56318676 13.740438 -1.4992418 -1.1706336 11.923171 -10.009098 -4.4944944 19.422445 -7.734946 -6.1903005 3.6668644 4.9340796 1.508327 -6.3424263 -7.82293 0.20493598 -12.221395 -2.7982297 7.2075887 -5.6854224 0.2881797 14.207825 5.0175133 6.960054 -4.7402406 -3.4604325 -1.8075191 10.272032 4.665148 -6.457963 3.0702212 -7.0543213 12.523097 -2.4043899 6.3102355 -1.7737592 -5.7880197 4.002946 -0.043491587 7.925565 1.0401753 5.308898 -10.092213 -5.765534 2.5289333 -13.799849 -7.1268435 2.5333743 6.907858 8.977969 -9.682149 -12.581924 -4.237197 12.022095 -11.448084 8.533167 4.116439 -1.73802 10.902403 -7.655412 0.343914 -2.3513975 8.275133 11.855143 4.2892146 6.4265165 -5.440343 -3.4166243 13.425896 -15.395151 10.967781 4.119052 -5.547815 10.409165 -0.16916434 2.714302 -14.791757 3.375398 13.556807 7.270818 3.9497347 2.6087294 15.607201 11.137491 -8.889631 0.9896384 2.744453 5.838208 4.4612107 -11.607065 -11.218035 6.886543 -4.850112 -0.2013085 -7.52631 -2.2331896 -9.557161 3.6458766 8.436196 -0.5986639 7.653241 7.3280945 11.684296 -6.2493906 -6.223509 2.6087391 -7.3841414 -2.820176 -16.228428 1.4173238 14.496664 3.9278748 -10.326527 -6.070694 5.01651 9.535753 0.9282351 0.9369453 -3.4991155 -3.4367223 -0.025234222 9.730867 -3.330453 2.9009516 -7.8780694 4.9303207 -11.464568 -0.010925442 7.6729903 0.61076987 -9.473602 2.2430058 2.6094072 0.6119889 11.565947 6.687359 6.358405 -8.856573 7.073908 1.5469787 10.489676 -2.3669245 3.1401525 3.4922829 3.5775955 4.8950067 7.158297 12.427341 4.3512964 5.2729087 9.590647 -1.5664587 5.070846 8.17136 1.973978 -0.8413984 -11.191646 -9.135276 5.0533667 1.9800476 0.098704845 -3.2204282 2.8095202 4.137417 7.231323 -6.321118 -8.135478 0.10499955 -0.6284148 -13.622139 -4.4063983 5.6617627 3.3227704 9.932252 -0.85253215 2.7373228 4.560689 -6.2461987 2.3733778 4.0594316 5.399055 -0.6506426 -5.7925453 -16.23668 -6.4416947 2.0465536 -7.498561 3.8280594 -7.7071915 -3.5890007 -1.587254 8.8387375 -5.8086605 -7.931471 1.9449799 2.469692 -4.8749146 1.3328968 1.9446058 12.576036 6.3068504 -6.375598 3.421635 -0.45109633 -12.673774 1.8133471 -8.036631 0.07369645 -4.483789 -7.466873 5.662225 -0.67135733 7.591057 -5.682049 2.0620375 -0.28563306 -5.0316896 15.227583 9.058962 -0.0016265512 -3.7945604 3.6516805 -3.076644 -6.9102545 -13.698263 -3.9076486 0.23008463 0.28405285 -0.6199753 -7.7508116 -14.870098 0.74289316 12.760518 5.7071023 8.957108 -4.362643 19.4895 6.367965 -7.2946916 -18.377457 1.2287494 -5.3834395 4.7632947 8.926177	Epi-maslinic acid is a pentacyclic triterpenoid that is 3alpha-hydroxy epimer of maslinic acid. Isolated from Prunella vulgaris and Isodon japonicus, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a dihydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
5284514	3.7099965 8.792767 -3.334805 -6.3771234 -1.7742923 -5.121011 -10.165177 5.574964 -7.697625 6.1279745 9.256527 -8.4130535 3.033055 8.620415 2.516722 -2.8874605 6.359862 2.3501925 -8.024251 4.181415 -3.992432 -0.09033116 -3.9294715 -10.165434 -1.5390699 -0.7989496 1.8590995 13.365723 -5.2461934 -5.186522 -0.751753 0.5486991 1.9337623 5.1008353 4.457337 3.7097554 4.8015766 2.5138512 -0.027112098 -0.7319656 -2.8699675 1.6655208 4.2720137 -3.7861612 -3.1282566 -0.5450149 7.477674 -6.1087694 -3.0144262 1.0808189 7.821113 0.24234606 1.8193723 2.7411597 -2.5797386 -0.083659105 -4.762927 -3.4377503 -3.7415361 -0.7209613 2.6690958 -2.2135541 -1.8614151 4.8562703 -2.518773 3.4302852 -1.7866181 0.084032804 1.9709179 0.47596222 2.1104114 2.6450746 -4.4941254 -1.0279169 -2.7042594 -1.7282915 -5.1472683 9.192438 7.8139143 7.6379795 -1.531198 -5.1106772 1.5916601 2.879704 -0.31237635 -3.755181 -1.649235 -2.1561375 9.879369 -4.40508 -2.396456 -6.2968082 0.8761773 2.7299266 -1.5426662 2.8867006 -1.684618 -2.1580462 -7.92009 1.6815659 -1.1588516 -7.3925614 -7.301324 -2.993377 2.3468778 2.6708386 -1.7908614 -4.974516 1.24904 3.1803012 -1.589582 -2.5772119 -6.435341 -4.5230365 7.9252977 -5.515158 2.4683578 4.163965 2.4710925 8.940554 1.7051854 -2.227255 -1.5074333 -0.74494684 8.116567 -8.367432 8.485724 6.807201 0.18181267 4.1294847 4.9767947 0.2811791 -12.560575 4.605587 7.7411647 2.0842829 -1.6312342 -3.510105 4.7338543 6.483222 -2.3187256 0.34351027 0.5179694 5.080841 7.7154846 -9.673431 -4.865178 5.827356 -6.9999022 2.5769186 4.414188 -4.7463384 -9.938563 2.291836 -0.12503499 -1.5614849 1.5261426 2.7168505 4.864319 -8.003562 -3.5314276 -1.0563573 -5.389249 -4.509575 3.053808 -4.600054 10.622192 7.1897254 -2.1858957 -2.8794684 -1.9885973 -1.032015 5.8873324 -0.07014437 0.3484427 -1.732253 3.528338 1.0956438 -5.9147944 0.111646205 8.787657 -1.3088058 -6.474482 -1.0200999 5.0670304 0.38640207 -6.0157537 1.9470203 -3.812422 1.0495638 9.52893 -0.21069933 2.2482548 -2.6606247 -4.7261815 -0.5239387 4.089662 -2.1853712 1.1539521 1.0082558 3.1373482 -6.6036806 1.2290773 3.7937007 0.9574059 2.523788 3.5272808 -4.391298 6.9379687 4.075539 -0.441481 6.390393 3.7571487 1.356001 7.8080373 0.5237622 -0.12587509 -2.230341 -0.38503522 -1.6160158 4.6185513 -6.335469 -9.569693 -4.112508 -8.217562 2.2250915 3.8070982 -2.494429 1.3921634 -0.5086527 0.12153204 6.819357 2.0022829 -3.8753986 -0.94408375 0.77824765 -2.6379192 -0.49305645 0.37984672 -3.4802535 -0.8792644 -5.8739347 -5.189602 -0.62577015 -4.6550555 -1.6152552 2.7940812 2.1631627 -6.079392 3.8265471 5.047816 6.733895 5.764374 -0.979113 -4.6417627 0.5306462 5.75586 -4.558936 -0.24063396 -9.627688 -3.1419058 -3.374607 -7.509736 3.4991775 -7.6823916 0.8270262 -0.568475 0.17478147 2.0658195 4.97241 -0.7950913 -0.76680547 1.4484217 7.5311375 8.243716 -5.2675605 0.2968856 3.527168 -3.2174454 -1.6113217 -10.572051 -2.957268 -5.0610495 4.947865 1.095942 -3.2586536 3.673054 -1.8521279 4.3125753 0.90416175 2.0833127 0.39769495 5.8749175 -1.6283079 0.3276962 -5.8723145 1.9127332 1.6794407 0.3704064 5.4530315	Acrivastine is a member of the class of pyridines that is (pyridin-2-yl)acrylic acid substituted at position 6 by a [(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl group. It is a non-sedating antihistamine used for treatment of hayfever, urticaria, and rhinitis. It has a role as a H1-receptor antagonist. It is an alpha,beta-unsaturated monocarboxylic acid, a member of pyridines, a N-alkylpyrrolidine and an olefinic compound.
11124828	3.6264439 14.487241 3.7091348 -6.1694427 0.58742756 -16.92463 -2.590114 4.5151258 0.6154006 7.25764 8.540445 -9.295098 -2.178416 3.9944372 1.8080375 -3.0613842 5.783543 2.7170267 -23.725266 7.3705535 -7.4914536 -10.649091 -4.563768 -12.841831 -10.528358 7.3413677 2.4842396 13.073553 -4.7414975 -8.828763 0.9574845 -4.8669887 -1.5442723 10.413843 19.889523 6.4652634 -3.117974 16.174524 -0.9069427 5.274406 -7.0376925 -6.06511 -4.379209 -4.569334 -12.702693 2.6526263 -0.9204612 6.310169 -2.6975937 14.974654 13.306943 3.8730938 11.499583 5.599171 12.806883 -6.8361998 -1.5006173 4.520917 -3.2095084 -6.2808228 2.5757115 -15.109403 3.2280834 16.93086 0.8012853 1.1021087 3.2276537 0.197748 4.877331 -7.700561 2.5697446 2.1057491 -11.489023 7.153828 -1.3596585 0.41827536 -11.662059 13.744683 3.5718536 4.245644 -9.158067 -5.2424088 -0.57835597 9.391106 2.7659779 -1.5692295 8.460478 4.546986 16.687809 -9.619021 1.5868084 2.3880677 7.199296 -0.99376065 -1.7264491 -1.5364448 8.008722 0.6040036 6.201052 3.5265849 10.775727 4.148652 -12.710842 -2.4735806 -3.6827283 4.987609 0.47769487 2.4836266 5.2197843 10.535426 -9.336232 4.0593524 -8.412307 -3.2617316 7.6241097 -3.1626709 -7.3092427 7.870538 11.944233 11.806133 17.443047 3.0019536 -10.717608 -1.7922297 8.404791 -25.012905 16.449717 17.511747 -8.475916 14.537762 11.126198 -3.6924226 -10.353692 10.543055 20.739298 -1.8257469 7.2395167 -0.121669784 20.842417 9.349172 -8.340353 0.43125865 1.9634552 5.980963 21.923546 -19.19678 -7.5021286 18.80301 -15.70895 2.2138114 8.205802 1.5944579 -15.71256 4.1061196 -4.0641065 6.614141 14.907842 15.983492 24.768091 -6.1118345 -19.65675 5.270157 -9.728519 -6.4019713 11.084198 -1.4921097 20.475868 12.048123 -10.978299 6.21579 8.8130045 15.306032 3.6156929 0.637191 -2.753076 1.3047397 19.639568 9.821911 -9.7143 -8.474026 -4.7106943 2.2545528 -10.20322 0.8236208 8.6275215 1.609422 1.3057367 -4.0553975 5.6745825 6.09287 5.360797 16.68169 1.5115339 0.38564068 1.4753132 7.0972414 5.5442495 6.5092807 3.2999115 2.2852132 -4.7211013 -0.6915071 6.9773045 8.391769 6.246913 -4.477256 -0.5433949 -1.0119537 3.4471905 5.9908404 -1.7457049 0.5282136 1.7318006 -9.105259 -1.6265438 1.7219944 -4.699837 -2.1154866 13.560441 -7.3058186 -5.5554624 5.0347047 -5.487699 9.8699875 -19.388218 -3.2334344 -11.018886 1.5933931 -2.464903 6.3895855 4.6625333 4.7101517 -2.817181 -4.0598516 0.25144693 0.07043899 18.162273 -2.3340266 -11.830025 -5.9264545 -3.491589 -2.3951378 2.071173 -3.825726 8.802489 4.394759 -1.456224 -4.4276886 -3.4446337 8.437138 8.939081 1.5000974 -3.4975097 5.005731 6.529709 0.9169085 6.9742866 -14.515171 -9.941041 -0.63654 -0.1904738 -7.5407915 -0.5268952 -4.732742 7.190067 -0.7366334 6.942873 -3.9837656 11.596172 -4.9986687 -4.249269 -0.9527283 1.047481 -0.21768363 9.421342 21.260984 -4.3650513 -8.864534 10.990377 -0.8002079 -2.7269008 -1.0927308 -4.4437656 -1.2983366 13.725954 0.43488383 -0.063663885 -7.1730833 11.024124 7.23561 7.886017 -2.3798864 15.509008 -2.8975132 5.7580175 -11.676454 1.5607408 -0.997779 7.511355 6.067916	1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol(1-).
21575386	-8.744509 4.353139 -2.8638864 -1.9683347 -0.12048215 -15.068722 -14.091516 2.122559 -0.057724103 3.0514433 17.035357 -17.662876 -1.3191221 26.787615 13.581478 -4.5048614 7.913117 1.1853172 -24.22313 12.923528 -7.2449484 -4.644822 2.9024947 -10.236194 0.45836538 -2.040109 -4.3402944 16.504038 -6.9624763 -3.8857539 1.1581327 -3.1348517 7.7964354 8.8481245 0.590091 7.674431 0.052968554 5.520036 2.2180514 -5.4677854 0.20294577 6.095405 -2.591849 -11.209087 4.782366 -8.547444 16.59005 -11.572031 3.396794 9.218655 11.661657 -3.6551166 7.817291 9.268912 -3.4284337 2.8242326 -10.656256 -8.752958 -9.702736 -4.6298165 -6.2803454 -2.5923011 -7.173838 4.6810904 -2.7009406 -3.9524815 1.7664152 3.269082 0.676352 6.4800215 5.1043773 -2.9340367 -0.6123624 2.295438 -6.3984294 -5.7361097 -15.02227 21.647547 16.51376 17.357338 1.0551648 -9.867626 -0.6078685 0.38355717 1.4670662 -1.4649767 -5.702476 -4.478189 19.229736 -6.188924 -5.1237035 -10.754953 -0.09790002 -0.29921514 5.288188 4.2219296 5.9815645 -0.71299875 -5.120091 2.0214128 -5.0992107 -12.298872 -12.929934 -2.7325969 5.965744 4.3493037 2.355024 -14.77794 5.1742144 2.3669844 -10.657002 -3.200982 -7.018405 -3.203871 15.7734165 -4.270031 3.737383 -0.59261954 3.702755 12.419464 11.090892 -1.0838115 -9.454016 -4.1755624 14.919708 -14.877472 12.876454 8.497754 -7.6663013 5.4527493 6.432409 1.8394246 -14.462351 3.2000854 17.910664 9.048568 0.14186719 -6.504821 4.143266 16.10136 -9.326616 -3.5913467 -4.558057 6.031928 19.412865 -9.535395 -3.9504216 2.7930467 -9.108905 2.4476995 16.355824 -6.4722185 -22.695648 3.463557 -5.192814 6.9280186 9.650891 -0.15122578 2.0722277 -13.241734 -7.1259503 -0.137972 -7.498176 -3.044087 17.921717 -9.484157 17.125391 9.742387 -6.800491 -6.0425463 4.2188854 2.5797107 11.840624 -4.682748 6.2481303 -2.7865522 8.631893 4.7861423 -7.510515 2.8005388 9.428811 0.85053116 -11.005012 -6.2765903 7.3978677 -4.2685957 -11.413551 7.6163845 0.8945457 2.8989806 8.519109 -3.9543855 3.124926 0.32371286 -10.06998 -3.3336978 5.282741 -5.8595595 -2.486158 -3.5187626 4.898018 -13.445295 5.653485 6.451897 1.1640812 4.1626253 -3.3298213 -2.8380947 10.384094 7.0732055 -6.507483 10.617073 -0.41986614 1.4838381 8.615893 2.5810778 -0.84799564 9.750784 -3.7555718 -4.184144 5.184586 -17.218239 -11.807595 -4.3746433 -10.402857 -4.678285 14.733825 -4.6239896 3.750686 -8.762115 5.979788 20.934488 2.886179 -4.745535 -6.040395 -0.34910846 -2.7456756 2.549899 -0.95706916 -3.3741944 2.6643977 -11.925733 -7.73892 -1.9686458 1.0946424 -1.542602 10.567244 -1.1565686 -7.1698327 1.8944399 1.0147212 9.538377 13.792726 -0.5038946 -9.556063 -1.5603108 2.4971738 -9.847959 3.2300832 -12.72716 -1.0880586 -9.67948 -8.795735 10.775537 -11.86008 -0.8145931 -6.4800262 2.9668078 -0.3571268 11.701404 7.1746755 -8.856792 1.8095366 19.507072 21.96041 -5.560795 9.1546 8.945002 5.845183 -3.8450203 -18.4459 -13.734202 -14.934965 14.399469 13.287253 -8.772558 10.586734 -1.6626878 13.147611 0.9415306 3.5663757 1.8337922 16.005636 -7.7297306 6.0287404 -5.3903475 -1.3821385 -2.1971269 5.411877 10.3488	Lamellarin alpha 20-sulfate(1-) is an organosulfate oxoanion that is the conjugate base of lamellarin alpha 20-hydrogen sulfate. It is a conjugate base of a lamellarin alpha 20-hydrogen sulfate.
98037	1.5317072 3.246261 1.671312 -5.7661724 1.6044044 -3.7420793 -1.8220997 4.2069864 -4.239788 2.5415668 4.096936 -7.395093 -0.49840048 -2.2969434 -1.6063365 -2.5398884 -1.8797159 3.1629093 -7.223948 -0.083715044 -4.8259015 -3.2681081 0.01583758 -9.950277 -1.6061988 5.436503 0.55614686 5.413091 -4.0676255 -3.8340108 1.4884102 -3.9610794 -1.5575773 4.343414 5.248304 4.803475 -4.253411 10.526558 -2.3347242 4.991208 -2.1253932 -6.900615 -0.67053473 -1.5675434 -7.0284657 -0.05309739 -2.293397 3.2413406 -0.086533114 6.4782424 4.6584725 2.9796946 4.1272984 3.604681 3.2011118 -5.430912 2.2728808 -0.27495682 0.4058674 -2.7990966 -1.4938469 -8.987643 2.3431666 9.7798395 5.110387 0.15465567 -0.27793318 -1.5622032 1.3684152 -1.0440884 -0.71731853 -1.3392142 -3.0367653 4.608201 -1.8936205 0.573011 -0.088407636 4.9310303 0.9513137 0.8303553 -5.6970334 -1.1592635 0.9499615 5.0401354 2.0301964 -0.9116117 4.077471 2.638464 10.102707 -3.7653608 2.0293753 4.4371347 3.2555218 -1.5384727 1.3937579 -0.006698698 0.21253231 0.37652007 3.6967256 5.6938224 4.4590096 3.768554 -4.211659 -1.0943536 -5.626713 4.0219135 0.49174738 3.3818054 2.35999 6.485953 -3.77923 3.7564461 -5.6455927 -1.8140296 1.9014312 -1.6114084 -1.7597648 3.5333385 4.7472086 6.946851 8.333614 3.9213197 -6.388157 -0.5083529 2.0476458 -9.529307 4.7973456 8.015982 0.09350693 3.89742 8.477194 -4.574864 -3.4682324 3.4864743 5.448358 -2.1963494 3.1663907 2.467236 10.687327 -1.0545013 -6.3934836 0.81923306 0.45042565 3.9815164 8.897664 -11.14201 -3.8053732 8.147664 -5.953129 1.9684101 2.5379539 -0.08998415 -5.5988946 2.8113372 -3.9745686 2.6788626 5.096251 8.112673 10.770063 -0.22528674 -6.6959367 1.1438142 -4.35761 -5.6509013 5.950536 1.2844098 5.5509686 5.902804 -3.2265637 5.8905587 3.0558567 7.2858086 -0.8299412 -0.023852453 -2.5239046 -0.28782803 10.497055 4.8654866 -9.57875 -10.636153 0.2521004 0.85707426 -4.1320205 1.4237859 5.612327 3.2502139 -0.9543306 0.6250247 4.6418495 6.824597 1.6545699 9.600039 -3.2070284 0.1685376 -0.32399246 1.575979 0.66059196 5.024781 3.7064018 1.2709587 -3.9952543 -0.7834168 2.785604 3.0600724 2.0303495 -6.266366 -0.10942072 -0.31852013 -0.07115654 1.0845063 -2.4669268 -0.5635084 3.4980533 -6.55771 -0.8708243 -0.39319515 -5.5135508 -1.0137968 6.4533052 -4.0199404 -2.7561092 4.0214677 -2.714571 4.2500095 -13.891715 1.0159807 -4.127299 0.9504462 -4.846141 5.7443056 -0.025036857 1.591985 -3.763085 -3.44006 1.0809954 -0.39937863 8.235565 0.7984098 -3.961847 0.5600188 -0.8825612 -2.8314931 3.1651986 -2.091792 4.390904 3.2430804 1.1618354 -2.2812967 -3.2170532 5.5101237 4.619394 -0.19256775 -0.9043974 2.1618574 1.1041905 -3.1554148 4.4694114 -5.87884 -5.3437304 -2.2492259 0.7481325 -4.2975097 0.031351686 -3.0979257 4.4792814 0.12859507 1.0422394 -5.3185577 6.26945 -2.4713328 -2.9521728 -3.2222893 -0.51390755 1.0909386 1.8662874 8.624544 -3.1311464 -3.7035096 5.719678 -3.0123947 -4.1303434 -0.9802514 -1.9703871 -1.6805714 7.3275194 2.1229 0.80031574 -0.056985423 5.1406064 4.0343156 5.651814 1.665926 5.5205545 -1.0909368 2.1380625 -7.5630083 3.5300903 -0.4694053 3.3428335 4.475346	1,2-hexadecanediol is a glycol that is hexadecane which is substituted by hydroxy groups at positions 1 and 2. It derives from a hydride of a hexadecane.
5288783	11.047015 14.234437 -2.9334488 -2.82488 -6.331456 -6.811584 -9.671626 0.09613694 -4.059233 10.978575 8.783275 -7.4879365 0.0071095526 16.58838 2.4722855 0.7680249 13.266304 -0.8777676 -11.384577 8.582719 -8.908078 -6.8241644 -9.752505 -4.967251 -11.445894 3.4083145 4.089846 19.406855 -0.6827011 -4.3602123 1.5037172 1.4693543 -3.076408 7.759743 17.648907 -0.677068 0.2767573 1.5801346 -5.7537503 -0.067082286 -5.5641356 -1.4581878 12.959357 1.3105052 -4.196218 -3.5120182 3.2030256 -2.3456326 -3.6260464 3.6623466 9.453955 -1.941972 4.9446006 0.51616776 1.483448 5.6100736 0.0049720854 6.944992 0.45530546 -1.4961821 5.3910465 -7.815236 -4.8257093 11.972703 -1.5192341 -0.3943264 2.7455504 4.739515 2.6234965 -8.309267 -0.103643194 4.290725 -5.281159 -2.972478 4.0084443 -4.465412 -5.666465 15.350798 6.0977135 5.176431 -5.0313244 -2.3876328 1.0635256 11.2176075 3.2332313 -7.623554 1.8747296 -7.459902 17.155354 -9.0901 4.7446175 -3.5782704 -3.010621 2.0324783 -4.6626415 4.81448 -2.7853317 0.36933985 -6.191105 -0.9894385 4.670002 -9.968301 -10.550682 0.39203072 7.5261993 5.448626 -9.43446 -2.1470165 -3.6838305 7.547673 -9.456956 2.1193678 1.7274766 -2.9556737 6.018756 -7.874927 -6.2176404 -0.3542848 9.966659 10.888494 4.8868265 2.7040725 -2.957304 -1.5819758 8.647962 -13.138834 12.083067 5.75066 -6.6112313 7.677163 5.0059967 0.20204206 -11.762317 0.9529172 11.8976755 -0.791831 5.709479 3.0139587 8.392554 8.041926 -3.9824452 0.38970223 4.145436 8.565371 3.5969756 -4.6290374 -7.9967093 9.018219 -5.6902404 -1.458082 -4.048028 -3.3667266 -9.926653 5.390522 5.2190742 -6.0022483 3.1222196 6.9198074 7.096813 -5.945264 -6.7023687 5.13568 -4.886323 -5.181624 -9.189804 -1.3920797 10.331875 2.375408 -1.1633438 -2.5706801 -5.7828093 6.4858713 0.78252035 0.07518245 -3.3135421 -1.1731379 0.2551845 7.415668 -0.85726047 4.366646 -1.066816 5.4216843 -8.495899 -1.2966039 5.466478 -1.1498977 -3.485002 -3.7575336 3.9424796 3.6685884 9.218119 9.118866 6.6044397 -7.3324037 1.0914854 5.933649 8.299903 -1.5468911 4.67826 6.0229445 8.074278 0.571985 6.015138 5.8193536 5.827878 4.2402053 2.0205977 -6.353248 4.406858 3.0284426 3.619813 -0.25653797 -2.5508926 -5.2362814 2.5436852 2.945029 3.0551531 -8.321618 -0.5029682 -0.43923935 5.4259152 -4.3951445 -1.8805865 1.1614726 -3.3028457 -6.4554095 -6.8521557 -1.9478235 -2.0119352 7.3444977 0.63252616 -1.6081793 9.793586 -0.5625065 4.1604495 -0.12523982 4.026183 -0.2772581 -2.0611832 -12.409642 -8.213729 -7.082418 -5.1403017 -0.43641064 -4.3747935 3.5921793 -1.8989048 2.9537282 -3.8404086 -2.875964 5.473416 4.4191146 -0.6994842 5.2112045 2.874255 6.228378 9.204895 -5.03148 -3.2347693 -0.13150285 -5.9257846 1.4880137 -7.132004 -2.0592434 -9.424883 -1.852508 6.392129 -1.6993985 6.7407804 1.8359227 -3.5941505 -2.2575862 -5.186524 7.306772 4.443039 1.0931027 -0.17181285 0.9940125 -0.6303334 -8.909563 -13.259041 -0.6487627 -1.3454707 2.2972865 1.5291393 -6.545482 -13.541669 -3.492151 10.856689 6.409382 -0.2928695 -1.1796974 12.611585 1.4585581 -2.1785753 -11.539846 2.4661531 -3.7065082 -0.88666767 5.2854853	Calcipotriol is a seco-cholestane that is 26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene carrying additional hydroxy substituents at positions 1, 3 and 24. It is used (as its hydrate) in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has a role as a drug allergen and an antipsoriatic. It is a member of cyclopropanes, a secondary alcohol, a triol, a hydroxy seco-steroid and a seco-cholestane.
22815452	1.2806946 6.0149775 -2.759501 -5.7229347 -2.255292 -4.7949977 -5.9731483 3.04471 -3.677555 3.3161874 6.522782 -6.315723 2.169027 6.498468 2.5866256 -4.2460365 3.163474 -1.498675 -10.223548 5.4057302 -3.0829897 -3.8520486 -1.1453232 -4.2378316 -1.2811769 -1.7775118 -0.24221498 7.2752833 -1.6887863 -8.304537 0.48853335 -0.63038975 -0.33879274 5.7953024 1.79602 5.4371343 0.64060634 5.7713113 -0.5237638 1.8884312 -0.95416987 4.439947 2.669757 -5.707158 -1.1540842 -2.8001907 5.8445845 -4.158824 0.10105093 4.3892493 7.5424423 -1.5195159 2.7709904 3.3876066 0.47990242 -0.63795996 -0.351067 -6.444845 -4.3205395 0.47817755 -1.8401332 -2.1977606 0.2773632 4.359606 -4.16902 3.441162 0.9095179 2.0960832 1.1124661 2.3354542 -0.48284024 2.9330478 -4.220322 0.06307162 -3.5965202 -1.8382415 -5.3585525 4.995768 5.5986423 8.165117 -0.6587381 -2.4605463 2.093666 1.8582038 0.28950208 -2.5875638 1.3138989 -0.12163688 6.8229218 -1.7096447 -3.6641772 -1.9808996 -0.37432313 3.1406922 0.21697521 3.368518 1.15074 1.4947298 -2.2377465 -0.7513211 -3.2301545 -7.3244395 -4.4712105 -2.7445047 1.9762821 0.48429197 -0.07420167 -7.931234 0.6483933 1.1571206 -2.545492 -3.2298307 -6.647211 -1.8766187 4.009205 -2.2196171 3.832832 3.0547373 -1.4065797 3.870762 2.443282 -0.28283823 -2.848529 -2.732975 5.5055547 -8.888205 7.0147614 3.2209392 1.3450948 2.9344628 7.775212 0.59553295 -8.433361 5.7655087 4.7859387 2.2207155 -1.2084367 -1.9862783 3.743564 5.6196156 -3.258853 -0.8740393 -5.104044 1.2307386 9.289842 -8.41252 -0.2049105 3.0373166 -5.037682 0.58432126 4.992372 -3.528983 -10.886154 3.0281818 -0.31850055 -1.8959644 2.9431841 1.3866061 1.7690387 -7.220437 -4.024008 -0.7792397 -4.476216 -3.5672646 3.4547038 -3.1480825 9.859979 7.999746 -5.468965 -0.78503656 0.56640553 0.8478775 5.6418204 2.4540052 1.1716987 -4.819279 6.620458 5.3913393 -5.5399747 -2.4378428 7.036415 0.9196897 -4.824833 0.71944124 1.4019611 0.7314067 -8.003134 5.99633 -1.5593606 1.6481328 4.934716 -0.1870889 -0.10578495 -2.981023 -2.6478863 -4.858944 3.5401173 -0.1858494 -0.8278006 0.5433907 -2.0767784 -6.158723 0.8038508 5.2751255 -0.26751602 0.23278749 2.2846937 0.35012886 5.588013 5.1149445 -1.0990226 4.459786 1.9632927 1.0725925 3.0591161 1.6414958 -3.2664518 4.578791 0.4928889 -2.269191 0.60263497 -5.501141 -6.331436 -1.3780589 -8.099246 0.60129577 7.7034655 -0.12105428 -0.5094647 -2.6890557 5.48127 9.717376 -1.0037572 -3.6932945 -0.9835448 1.3647666 -2.979819 0.7157804 0.12382392 -1.2303 1.4134656 -1.4452362 -2.840167 -0.09713858 -2.4828742 -4.267003 2.2212987 1.049784 -6.302363 1.3840094 1.0063411 3.9212055 3.6005192 -2.370447 -3.003438 0.53808427 1.7546219 -1.7180136 1.0726413 -4.554026 0.12890156 -1.8468893 -3.0921676 3.7554617 -4.2885685 1.0948178 -3.139612 -0.12603308 -0.9110432 4.3513136 0.7843332 -2.7858937 2.5057716 4.8412027 8.616833 -6.740671 2.8865728 3.7741985 0.9293065 -0.9252068 -9.389583 -4.367712 -4.3436146 7.3128147 3.5582438 -1.9384404 5.054332 -0.4656307 4.6463985 -0.22900978 3.3799765 1.7640833 7.1759357 -5.1906834 -0.3112108 -7.2653756 0.30785364 2.0061796 -0.37002814 5.3378015	(S)-furalaxyl is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate that has S configuration. It is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate and a L-alanine derivative. It is an enantiomer of a (R)-furalaxyl.
91666407	3.5345047 9.843754 3.318258 -8.247495 3.024538 -7.603106 -2.5041058 7.51736 -4.3177476 6.1117387 8.529311 -8.256049 1.6193959 -2.4772933 -0.26020843 -4.960751 1.3766372 5.370915 -14.380893 3.348586 -7.6560225 -7.081201 -2.9581156 -14.765066 -5.742425 8.025879 2.487721 10.879647 -7.250949 -8.325705 0.44414237 -5.5605073 -2.1587112 8.279543 11.184065 7.897077 -3.168927 16.730938 -3.1512377 6.138131 -3.4563398 -8.022686 -2.361689 -4.4836135 -12.616396 1.5208577 -0.5976551 3.592852 -1.6591759 7.8558607 9.965708 4.028069 7.868657 6.2925596 6.8180737 -8.674975 1.8523235 0.08728349 -1.0800539 -6.7751184 -0.3627269 -11.541824 4.9331384 14.775029 4.823161 0.22272062 1.894864 -2.8519728 5.032503 -1.6443881 0.7010033 0.9468814 -7.8896413 6.691561 -2.5189033 1.9818046 -4.3133683 7.88258 2.7332075 2.6960702 -8.255588 -3.2097595 0.2567516 7.140641 1.8794599 -1.2354356 5.185943 4.7168813 15.745238 -7.296459 1.2839206 5.6888843 7.2211566 -0.69162124 -0.7450376 -0.3855796 4.0294175 -1.4710791 6.067761 7.0617046 7.8254533 6.609031 -7.3432965 -2.0637467 -8.241447 3.8491957 1.0445074 1.3742626 4.7250347 11.98228 -8.064293 2.7927446 -10.837669 -1.8346963 4.076188 -0.74614537 -4.8453755 4.4547925 6.065253 10.694337 13.86616 3.7985716 -9.790148 -0.10353659 5.9341106 -17.906677 11.454149 13.671034 -1.3308332 11.119855 13.26393 -6.173706 -6.911684 7.4151545 11.486091 -3.8068008 4.838678 2.6703198 18.577904 2.7971785 -6.5836735 0.28255674 0.48382908 7.509101 14.893867 -18.86176 -4.4966073 15.629976 -12.399216 2.6196005 5.1467094 0.14468437 -10.492361 3.649379 -5.878353 4.745637 9.309348 14.309568 18.56649 -3.7972164 -13.527218 1.9829028 -9.177424 -7.6330876 10.716569 -1.2604848 10.331879 9.644237 -8.341598 7.665723 5.3177004 10.971226 1.1883235 -0.3598648 -3.4901593 -1.5563451 18.239923 7.6828837 -11.204436 -13.195085 0.67441493 1.1511291 -6.4253845 2.042293 9.488772 5.532136 -0.3508852 -0.13982978 5.520455 8.049612 3.886534 15.762453 -2.1028616 -1.2880783 -0.7670802 3.6854482 3.6388984 6.1542788 3.2939086 1.2128997 -8.097062 -2.03628 6.2363057 6.534387 2.9693692 -6.818517 -0.06628132 -0.39825314 1.4507308 3.540912 -3.1021638 -0.30536696 4.351224 -9.5072 -0.12673795 0.1255836 -7.255234 -0.6752206 11.819168 -4.1035633 -4.339585 7.218917 -5.649377 6.979599 -19.817446 0.6121689 -6.9211698 2.3795655 -5.381861 6.4517603 0.8532282 3.9596493 -6.46316 -5.9357123 1.3045173 -0.22755033 13.542584 -0.67950755 -6.557685 -1.5396855 0.6958138 -1.8637633 4.110328 -4.680321 7.091934 3.1290016 0.4070561 -3.7678883 -3.447044 9.72888 8.933093 0.3655403 0.76203495 1.9646857 1.0399572 -3.7602851 7.9141817 -10.678404 -7.394168 -4.278948 2.1806002 -7.7791376 -1.466954 -4.8655367 7.9058366 -0.77687216 3.6837823 -4.8078156 9.485723 -5.879616 -4.6176395 -1.5327247 2.508443 -0.7781526 5.5412765 14.155678 -4.8313255 -8.094851 7.2929916 -3.1512625 -4.0933003 -0.55195296 -4.805095 -2.2383142 11.636863 1.6260678 1.9650145 -1.7518932 8.727748 4.4351473 9.642811 -0.25892806 7.887758 -2.0441928 4.8801045 -8.783535 2.7933376 1.8323957 5.5664697 6.7370677	N-oleoyl-sn-glycero-3-phosphoethanolamine is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-sn-glycero-3-phosphoethanolamine(1-).
57399053	4.412708 8.481866 -3.2954304 -2.3407671 -5.8392167 -4.8735423 -5.5756273 0.41731876 2.2378292 6.4781694 4.8105693 -3.30226 -0.65122765 11.366972 0.93702483 -0.887123 9.617077 -1.5302358 -10.122628 3.890924 -0.8455262 -9.0806675 -7.668836 -0.3106722 -6.2362585 -1.2519408 1.9049444 10.466959 1.1612439 -3.8652818 2.0986552 -2.2792282 -1.3826625 5.3096857 8.849841 -0.59516734 -0.59874517 4.0990744 -2.6845067 -2.4431589 -3.1462731 4.396146 7.904438 -3.504188 -0.7735243 -4.9791384 0.8522994 -1.2144437 0.09736035 4.5784087 7.0925074 -4.9955297 3.7556937 2.010697 3.101587 4.1635656 -1.912793 2.3991761 -1.6671696 0.6995934 3.5650575 -2.5631714 -4.8379045 9.638205 -3.3345277 0.06309308 4.211356 3.9849155 1.6472911 -1.4127197 -0.35569286 1.6573703 -4.711397 -0.67806053 2.8321986 -1.9510075 -6.2763104 9.054865 5.238901 5.682058 -4.959712 -1.5229065 1.5666944 6.551017 1.2265667 -4.704401 2.353751 -4.4259653 9.340614 -4.920951 0.3141203 1.305974 -1.9190464 1.9835222 -4.994494 2.3495026 3.133051 1.3391949 -1.8073347 -2.9045231 3.3353357 -8.395171 -8.166744 -0.2883251 4.772332 3.6574612 -3.1401117 -5.4873943 -2.3913362 3.0556118 -3.5061457 1.284848 1.5854108 -1.897069 6.6277413 -4.5821447 -0.90330905 -0.52908003 5.764388 5.1969404 0.55330414 1.6422031 -2.3816533 -2.7691321 4.762522 -8.607141 7.6704073 1.3732241 -2.8916097 5.530415 2.4114313 1.0947864 -9.828312 3.4546204 10.951182 2.8075907 3.273933 2.6481607 6.730495 8.776455 -1.8938622 -2.4098625 -2.9876924 2.9196122 4.349721 -4.792331 -4.2919984 5.24488 -5.594432 -1.2429883 -1.0091002 -0.02523242 -9.877713 3.0167472 4.0290256 -2.4352565 5.910213 4.5209637 2.5424843 -5.0309052 -6.9149175 2.5975707 -3.2792015 -3.5573754 -4.8339276 -0.83078074 10.184473 5.5514426 -7.234012 -2.8212707 -0.10014729 5.090876 2.6488757 0.52651495 -2.6924481 -2.088696 2.4151974 6.842053 0.99580985 4.0916996 -1.5633724 2.0618353 -6.7897444 -1.2008816 0.51597744 -2.9291532 -5.914388 1.7337444 3.0483787 0.081661016 3.836956 4.6859965 1.6182457 -1.5882506 0.6452507 0.5597438 5.6187253 -1.4291577 2.246316 4.974044 0.97953475 -2.9090672 2.0200293 7.094349 2.5408792 1.4202255 2.831675 -2.6625886 4.2136855 3.8007708 2.7535505 0.16931942 -2.025991 -5.495905 0.6745166 2.558355 1.2829432 -2.0062275 1.4901335 1.2854753 1.3510894 -2.9005475 -2.4364212 2.842895 -3.6792564 -3.9383447 -1.472063 -0.74658126 0.538514 2.5919442 2.832055 1.2167066 4.8941255 -1.5950674 1.3615259 2.1238759 2.0544972 -0.46466267 -2.6021848 -6.5975294 -2.6538377 -2.3794005 -4.982322 -0.26025844 -1.2902582 -2.7891183 0.48920524 1.5586413 -2.0884671 -5.328045 2.947363 3.098537 -2.7048533 2.0956893 1.9147135 3.5721328 3.433833 -3.84763 0.60952294 0.35293978 -3.9709303 -1.32695 -2.688382 -2.9383538 -6.4776483 -1.075402 2.0912411 -0.62166655 2.8348932 -0.19784008 -0.5351597 -1.9559342 -1.2676718 7.018895 3.1232972 -2.086594 0.44153047 2.087118 0.34091187 -3.1254172 -11.442721 -2.632449 -1.8866729 3.444385 0.7312031 -5.850466 -7.1982794 -1.2688384 7.2695217 3.0749006 1.4072398 -1.8882704 11.039534 1.3042034 -1.6510379 -10.324705 3.8583317 -3.2620955 0.41981557 6.45944	Inuchinenolide B is a sesquiterpene lactone that is 3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, an acetyloxy group at position 7 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an acetate ester, an organic heterotricyclic compound, a tertiary alcohol and a sesquiterpene lactone.
45266579	8.234553 19.59921 7.2294235 -9.078452 5.2163424 -25.904604 -3.7935371 17.464933 5.56082 13.80486 16.91477 -13.789403 -1.9154868 5.2666726 4.3918056 -12.658367 5.4964714 -0.8631685 -30.891996 12.240441 -22.68921 -20.785387 -19.840967 -18.11494 -16.483492 9.052025 5.832603 17.926756 -8.722052 -17.430199 -3.372858 -5.377672 3.045205 16.63826 18.437263 8.935007 4.101776 21.258444 -0.01465543 9.023122 -15.235167 -0.8291537 -2.7233453 -8.084079 -19.048733 2.351007 8.0884285 -0.48815182 -5.6873 7.682487 24.223286 -1.0280112 14.816201 12.344565 19.881313 -5.032141 3.84925 -3.2674575 -9.378672 -11.221045 6.305709 -12.348577 8.674058 12.543533 -3.9139166 -0.52237713 8.8977995 1.7716018 6.976287 1.5720679 2.211801 9.4489765 -20.78819 6.5236926 -3.7883253 0.9241825 -20.35805 6.151384 6.0748467 6.8449025 -9.196122 -14.292187 -2.6714683 7.267739 3.7548542 -2.890989 11.328634 11.095758 14.826759 -8.096714 -4.9373674 1.1461283 6.2671695 4.7804203 -9.053298 0.8761256 16.23615 -2.7967374 4.6235647 2.9035244 10.416005 7.7705255 -11.748917 -3.3153832 -5.3968296 -3.8693478 0.07327029 -4.4414625 8.6666975 22.561926 -18.777668 -4.9379683 -13.980872 -1.5527372 15.833738 0.77522403 -1.2067723 -0.2629594 13.636259 13.754927 21.147186 -4.250938 -25.53941 -2.1967814 11.3583145 -24.513023 29.775787 17.406496 -1.6098543 20.93146 14.355275 -1.1425443 -18.418468 19.092329 25.463902 2.6118832 8.258278 -0.83730054 30.13401 15.505596 -0.4534634 -6.284671 3.5129108 18.95582 28.333893 -24.79915 -4.2438636 27.065048 -21.61124 3.4048235 15.175714 2.2540712 -23.931734 0.09573709 -5.49252 5.2451706 19.978642 20.849237 24.25273 -11.008796 -17.336773 3.774982 -20.137947 -12.660642 9.732824 -14.741833 27.500967 12.793071 -20.455462 0.49600595 7.1550894 12.718631 12.005149 -6.554783 1.7578176 -7.3680778 25.490202 11.590922 0.65017486 -8.340496 4.392133 -1.0676674 -9.088899 -2.2792823 12.491763 0.6789789 -5.2308426 -1.6487769 3.3319988 1.53283 16.924974 15.348348 2.638362 -3.0313556 -10.310927 4.3444495 4.1716876 -1.6032591 -3.02016 -3.1343346 -13.039574 -11.405121 12.171013 19.42997 2.1506865 2.6804373 3.7725496 -1.3588198 13.937023 14.715893 1.8754114 2.3634164 0.21269321 2.105667 0.95895857 9.833773 -6.925868 4.760234 14.394832 0.6561921 -2.0913024 -5.6671515 -11.146448 8.812014 -19.050135 -10.200861 -3.17434 1.3894509 -1.2645842 -2.1743045 -1.3018153 13.441307 -8.0194235 -8.252616 2.7501707 2.1593845 20.692055 -5.7746353 -2.597021 -4.1939044 9.365878 0.29728484 -2.7097464 -7.7005424 13.771075 -2.9901016 3.4449239 -4.7740016 -4.21156 -0.85462064 16.634869 8.382984 4.716304 -0.21270059 -3.2614138 8.125153 7.3394237 -19.630472 -4.7276783 -6.370889 0.5209085 -11.11962 -1.465012 -3.8481255 7.144016 -3.046639 5.072967 3.4057841 10.936609 -8.286991 -1.5912907 7.6572347 18.146795 2.5092611 22.895857 5.717612 -0.5061455 -14.106003 -1.4757732 3.1250157 0.8826629 -6.229745 -8.873949 -1.3967152 14.569162 -8.651962 0.66154546 -8.451128 9.012221 -5.678183 21.00488 1.1870993 15.369051 -6.8632426 4.255535 -18.355583 -2.2540271 9.137014 8.526756 9.381252	3-oxopimeloyl-CoA(5-) is pentaanion of 3-oxopimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-oxopimeloyl-CoA.
9949088	3.737118 5.5734696 2.022283 -6.0561533 0.34079048 -3.1935565 -4.813491 3.5971367 -7.153026 5.4671474 8.268592 -6.452723 3.4800653 -1.3603458 -0.58925134 -4.139811 2.4769762 5.957473 -9.364361 -0.27084917 -2.4705863 -1.9302189 1.5200343 -10.405489 -3.3797534 5.060958 0.72949797 9.763634 -5.738024 -5.884001 0.66037 -5.183892 -2.5376732 4.975125 9.402732 5.6619325 -2.550833 11.500664 -1.2490059 6.0955386 -0.1588561 -8.079486 -0.9016032 -2.8749726 -8.676204 1.2283155 -1.2801373 2.732184 -1.0915564 5.2851224 7.3036137 4.0153084 6.202598 5.434538 2.7587175 -6.424669 0.4827202 -1.3578957 0.35490632 -3.4442267 -1.1561382 -9.714271 -0.15579477 12.328835 5.096618 1.4427558 0.31335062 -2.1347055 4.7865505 -4.302762 1.4330499 -2.301942 -5.095746 3.8891852 -1.7245336 2.0717604 -2.350385 7.53612 2.7060876 1.3020082 -5.3240905 -0.05763319 1.3465557 8.3655205 1.7224023 -0.2918616 1.0516365 1.7073601 11.885152 -7.431096 2.6904144 5.280472 6.659459 -1.7015524 -0.5078318 -1.2519249 1.5108634 -0.1420379 5.322639 5.3114 4.2606936 2.909364 -4.6695986 -0.6429162 -8.846982 5.7643495 1.4026289 -0.11179702 3.3922718 8.712837 -4.6773334 3.4561198 -9.698008 -2.972004 -0.42338887 1.3054255 -3.8823721 5.611773 6.044902 8.66649 12.061948 1.8381674 -1.0234528 -0.31666675 5.696321 -16.554817 7.9324317 11.037329 -0.72805774 8.957291 11.061444 -7.4272485 -4.3641376 4.3638678 7.431704 -2.1381216 3.645935 2.4067912 12.021143 2.9601834 -5.36969 1.2538301 0.16619945 3.9128609 9.122676 -14.989747 -4.309681 9.667269 -8.139185 0.9316982 0.5877724 -0.34691912 -7.951751 2.6120212 -4.0254774 2.723493 3.4770277 9.318885 14.545299 -2.4435685 -11.30101 3.559226 -4.242074 -6.291461 8.426994 0.78527755 4.218605 9.926549 -5.293241 6.9263244 4.0344644 8.806082 -1.2937247 2.8747082 -1.768696 0.6664427 12.356077 4.527918 -9.769699 -9.3395605 0.8388801 2.1997523 -4.373406 0.8099908 7.1637807 3.5634604 -2.8163145 0.19333695 4.0418015 7.386078 1.0545994 12.12536 -0.9260547 -0.6074272 1.4316003 2.150809 3.7734315 5.86341 5.174787 2.8862166 -4.140836 0.10505797 2.6017964 2.4117646 1.8290678 -5.7312174 0.4960319 -1.314502 0.8090596 0.5130478 -5.3326125 0.28451708 6.325719 -9.822448 2.2005937 -1.8741069 -3.1095672 -4.564971 7.3193536 -3.0943413 -3.6237774 8.08808 -6.301379 4.660802 -17.015741 3.7979636 -5.9784007 -0.6644264 -5.248537 5.0385866 2.947503 1.7522748 -2.9866612 -5.751966 1.6677527 1.5214605 11.08855 -1.554979 -5.9812346 -2.4428802 -1.4489757 -1.4154788 3.3829305 -2.015869 1.2888204 3.5252428 1.4006283 -0.74651027 -4.0496283 9.4001465 6.753361 -0.3487842 -0.97958404 1.0955173 3.0178235 -4.183385 7.560746 -5.1665835 -7.0394664 -5.174327 3.425615 -5.032187 -3.0581472 -4.958482 5.2928224 1.1741643 2.2365043 -5.1750383 7.2379384 -2.5509458 -4.6815987 -3.9330847 1.6302599 2.484034 -0.41462573 11.200894 -2.8789535 -1.8532891 7.7213326 -4.006616 -6.093805 2.241326 -3.6571274 -0.587428 7.91305 6.20186 2.4018247 -4.347041 6.459528 6.827021 6.689695 2.928625 6.016408 -0.75185704 4.9332128 -4.565433 4.1245294 0.46011305 1.8287392 3.878536	Propyl linoleate is a fatty acid ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of propanol. It has a role as a bacterial metabolite. It derives from a linoleic acid.
5283144	2.034095 7.6362004 1.4288325 -5.110258 -2.8918264 -5.967177 -5.4490237 2.8089707 -8.245498 6.4508247 9.638639 -7.8843517 3.1461968 1.8876523 1.1634908 -3.0741174 3.0382035 4.2890453 -12.225142 2.4809766 -3.5421062 -3.674024 0.12443493 -10.077528 -4.9036937 6.2782536 2.4986129 10.374152 -5.496049 -7.6006727 -0.20620908 -5.748754 -3.1335633 5.7611628 10.933349 7.654935 -1.5534575 9.551846 -2.1111305 6.3652587 -0.16066165 -7.400461 -1.5917804 -1.9893192 -9.033626 2.7576523 -0.38319796 3.024161 -2.6194556 5.711449 7.6537147 5.0118017 6.8645935 6.5026608 3.2994578 -4.764043 0.34434894 1.4256582 0.17753324 -4.839523 0.08451575 -10.424904 1.0988023 12.060604 2.1442842 0.34313303 2.9332125 -0.4971391 3.2268565 -6.6547456 3.9892368 0.5008538 -5.2116346 2.230178 -1.7425615 2.7729619 -3.341944 7.5443296 3.9518538 1.8390671 -4.7155476 -0.9387094 2.7805045 9.3119135 2.6985497 -2.7717917 0.5868172 1.2421273 11.118649 -6.6411433 2.0941603 1.8206027 7.0187387 -1.6205795 -0.19720244 2.0050454 -0.4211845 0.96494794 0.9226006 3.3926878 4.5903645 1.2402554 -6.404789 -3.1883762 -5.8648067 3.4264321 -2.0811136 3.0395446 3.5469844 6.441353 -4.5967197 0.09020968 -11.004105 -4.8115673 -0.37091985 0.8038998 -6.43888 6.9238544 5.9885864 9.492489 10.893095 2.3276904 -0.053948533 1.0568198 6.652781 -14.606971 8.246194 13.297014 -5.038729 8.515586 10.140775 -4.914375 -4.9888396 2.459788 8.360527 -4.8113036 1.8787591 0.76216257 13.571459 2.434544 -4.075291 0.098037004 2.1706712 5.6188045 9.406614 -15.190011 -3.5252185 8.2957735 -7.4455485 0.06903372 -0.93454033 -2.1100607 -11.661444 3.3190217 -1.1049051 1.8938845 2.2540498 9.218149 14.044903 -2.9680233 -10.95931 5.063347 -1.601118 -6.099875 7.4863806 1.1341888 4.7445836 7.7708073 -2.92801 6.6825905 0.8404598 8.900938 0.094168395 1.691442 -2.0941572 2.5357382 13.010568 5.599149 -7.4232283 -7.8108177 0.1644232 1.041253 -6.4924936 1.6893592 7.891917 2.6776736 -3.2769284 -1.3300503 5.2331347 7.3829184 2.6362925 11.135689 0.31607968 -3.1544652 3.2239344 5.4296474 5.3686333 4.6969576 4.542242 1.2824944 -1.086926 2.5343678 3.2296243 0.35222608 4.0605316 -4.817294 -0.08762793 -3.7296305 3.1049843 -1.6996676 -0.7884 1.9154829 6.163262 -7.5672603 3.58172 -1.9497956 -1.7577436 -5.176424 7.626151 -4.6885724 -3.525137 8.044568 -4.6148233 5.0886164 -15.624365 3.8016083 -7.375272 0.54282343 -5.774085 6.373197 4.1410704 1.5366898 -1.9427139 -4.2180347 3.7837095 -1.68595 9.382106 -2.123889 -7.826865 -5.617222 -2.5049665 -1.8911828 1.9921377 -2.7863946 3.120967 3.803699 -2.4911766 -1.1516775 -4.654783 9.97476 9.066215 1.4768099 -1.0656272 4.2880287 2.8943095 -5.1990952 9.115795 -3.5361314 -8.103635 -3.9128976 4.7557526 -5.4734325 -3.3828757 -3.9137268 1.9679196 2.9870017 6.481783 -4.388084 8.574147 -3.941799 -3.5022151 -2.0303707 -1.6222146 1.8812859 1.3531846 12.353394 -2.4892163 -0.750327 6.340438 -4.2335324 -6.9686003 5.600909 -2.02635 1.1643032 8.925237 5.7237873 -0.17576009 -2.8857782 8.5461645 7.0023327 6.0642467 0.66386366 6.889522 -3.8075335 2.5335336 -3.80313 1.6110975 1.6382616 2.4259315 3.190384	(5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid is a DHET obtained by formal dihydroxylation across the 8,9-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a DHET, a secondary allylic alcohol and a diol. It is a conjugate acid of a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate.
135886621	0.3577894 7.4025965 -5.0258813 -2.5429478 -1.2055144 -3.329647 -5.57579 3.7781982 -2.1887977 1.2530534 4.9296913 -7.7251835 2.1236424 8.148168 1.8430302 -2.8205535 3.405568 2.4410305 -10.054582 5.002107 -3.4576232 -2.9729176 -2.1903698 -5.6723146 -1.2521992 0.25232401 -0.74502844 4.9608617 -3.1518092 -5.911621 -2.303651 -0.7093293 4.462823 7.152083 1.0523541 5.4487796 1.6190976 2.3311749 0.95906216 0.26300472 -2.3738334 -0.49735293 1.9607124 -4.0220566 -3.9935694 0.7907106 6.9864454 -4.8204327 -1.6106409 -0.07645075 5.719717 0.025895 3.8645742 5.25988 -1.7196616 0.7670033 -2.821347 -6.000635 -3.3193328 -1.6420455 -0.9609083 -1.4297278 -0.332552 4.097764 -2.9165409 1.4523776 0.4035551 2.9100945 -2.3888521 2.573146 3.163817 2.6554701 -2.4959893 -1.8683829 -2.1474364 -3.2562122 -3.8233783 6.0473537 9.41257 7.930568 1.6922817 -6.105061 1.7095842 3.4169958 -0.910435 -0.13633752 1.5538757 1.7578107 8.572217 -4.99196 -2.9096053 -3.665093 0.7124219 0.55032605 -1.1406518 4.2337 1.1724776 -1.678458 -3.8407452 1.596936 0.43936998 -5.809054 -7.69269 -2.1225922 2.2697475 0.60830426 1.2769784 -1.9710828 -0.6094636 4.402357 -2.747833 -2.4398463 -5.1727567 -4.0932703 3.2825015 -1.049853 2.3435702 0.4804603 0.03456062 6.9309983 2.6112082 -3.9840147 -6.995126 -1.4504112 4.7887206 -5.837585 7.5275254 4.695112 0.6056357 4.0029345 6.144764 -2.8250406 -8.71851 1.1527646 10.40541 1.4789436 1.3743473 -1.7265077 5.6041384 6.014947 -2.2205925 0.7843045 0.45952737 3.6958778 8.253111 -5.7985573 -5.3255763 6.0016546 -5.3456154 0.97002465 7.5187163 -2.670229 -11.220544 0.3148799 -2.372004 -1.1202831 6.555353 2.8096507 0.33649898 -6.0616975 -1.5276433 0.2606867 -8.098521 -1.0853152 4.4393115 -7.053423 11.962096 4.623904 -2.0586393 -1.3275182 -1.1932569 -1.6810044 7.8227434 -2.617943 3.1375039 -2.0021646 5.4539895 0.21984906 -3.4690392 2.7367942 5.0425076 -1.7135727 -5.14076 -3.1144738 4.294566 -0.8636569 -6.5422006 5.234939 -1.3303702 -0.23795 10.719342 2.4159694 0.21835011 -1.8829603 -4.6310787 -0.8641512 2.6969607 -1.9602402 -0.046921194 -2.1338115 2.0459795 -8.382599 2.076867 2.530713 0.31846753 1.6362318 0.533529 -4.2268887 5.488607 2.4431703 -0.34699517 9.4753 5.5979705 2.9185457 7.6870317 0.80704594 -3.2093728 2.772956 -0.5909207 -0.43630278 3.5782175 -9.476632 -4.7943964 -0.8636342 -8.512235 -1.0116491 6.358316 -6.2496066 1.4977216 -5.3162527 3.5744 6.823889 2.4365604 -2.9250534 -0.9524095 0.83567667 -0.015875041 1.8787471 1.3599858 0.14729808 2.1321568 -9.247429 -5.3073 1.452185 -1.0389035 -3.508864 6.116944 1.7195002 -4.062971 1.9060074 5.3989463 4.3905053 4.2339563 0.13018548 -3.2664526 -1.1222835 4.8880477 -3.5050833 0.073401004 -8.085567 1.1657562 -4.6804137 -6.026507 4.346763 -5.7993536 -0.13329527 0.17787868 0.25781354 2.0052147 3.2370028 0.98102224 0.1590203 2.5127046 8.68305 8.05239 -3.6050725 3.2966003 4.9432826 -1.943536 -3.3471792 -6.5368385 -5.942249 -3.331633 3.0461168 4.1128154 -2.3515434 1.8954198 0.41401356 3.5050402 -0.35898292 2.571737 0.8840299 6.368781 -3.964326 4.187922 -3.9696336 3.0914135 2.5025492 2.7295294 1.4923095	FX1 is a member of the class of oxindoles that is 5-chloro-oxindole in which the methylene hydrogens at position 3 have been replaced by an N-(2-carboxyethyl)rhodanin-5-ylidene group. It has a role as an antineoplastic agent. It is a member of oxindoles, an organochlorine compound, a thiazolidinone and a monocarboxylic acid. It derives from a 3-methyleneoxindole and a rhodanine.
49859620	5.513175 3.0010252 -2.6362908 -1.5846839 -2.0784404 0.27117777 -6.3735414 0.07593873 0.28093672 5.125948 4.173307 -3.256152 0.56977487 11.050638 2.6716547 0.09714216 7.631402 -1.607854 -2.7103503 4.628053 -3.258582 -5.2664084 -6.497508 0.066843346 -4.0555835 1.1886435 -0.5108839 8.967553 -0.56832623 -3.8702254 1.3233212 0.86590374 -0.81898737 4.007021 5.612234 -0.39643696 0.7796454 3.103065 -4.1947465 -0.22767347 -4.0305657 2.679328 11.390356 -0.32139367 -0.39431304 -2.5872202 3.0323336 -3.1386917 -1.8328749 1.6937412 4.444903 -4.355206 2.6803527 -0.10570221 0.15282711 5.1612787 0.3153537 3.4426832 -1.1099708 0.4457286 4.748273 -3.9053714 -3.0392752 6.706663 -2.1751754 -2.0038574 -0.228692 2.440117 -0.52012837 -0.94657755 -1.83155 1.1106311 -2.2574604 -3.229239 3.1281407 -1.9336747 1.3120759 6.014036 4.278816 3.3851678 -1.5774035 -1.1381634 1.4347413 5.1961536 1.8911439 -4.0574536 1.9295362 -4.904811 8.868562 -3.8095896 0.7712054 -0.66366416 -2.4892335 1.1242045 -1.340263 3.8552704 -1.4533374 1.1763368 -4.9832087 -0.80580246 0.2885098 -8.167849 -4.222235 0.085720375 3.7139535 2.2148838 -3.354324 -5.632488 -1.9547892 3.4083242 -3.7951193 2.5488558 1.4292269 -0.38257676 3.9693723 -3.4924724 0.6520519 -2.2238436 4.1711645 4.8374553 1.6209521 1.7727962 -0.9307742 -0.5031262 5.953771 -7.065599 4.9861407 0.47284073 -0.9773122 5.644452 2.176643 2.1016686 -6.968791 0.03421846 6.117385 3.2994292 1.9491588 2.3370984 4.4364953 5.9576054 -2.6968486 -0.06072904 -0.3728864 2.4897785 -0.7326463 -3.7693849 -3.4579744 2.4605024 -3.6240003 0.517691 -3.5405276 -2.3869371 -4.2907414 1.5214057 2.5439718 -2.2961042 2.0629416 2.7538726 2.176821 -2.6413167 -2.4626725 0.35293308 -4.417456 -1.6997557 -5.5282526 -0.5787692 2.1119404 0.6610574 -1.76687 -2.9014862 -0.29158336 1.3652487 0.6591653 0.4814672 -0.9123697 -1.2984613 -2.9221992 3.9437084 0.04987765 2.917075 -0.007540092 3.4740717 -2.6422212 -1.0890641 3.4623647 -1.2400621 -4.190515 1.7363765 -0.4105705 1.4868151 4.8748837 1.9834092 1.969116 -3.772273 0.32625848 0.028644606 2.585071 -1.8437397 1.065969 2.1817548 3.1847007 -1.07574 3.5678277 4.742871 1.4737793 3.3072336 2.838551 -1.5098071 1.7309376 4.7287207 1.1064631 0.4585527 -3.2622204 -2.2929475 2.0666902 1.1449614 0.27010602 -1.8017621 -1.425044 0.051922172 4.3763304 -3.1353405 -2.7402418 -1.9064829 0.6339942 -5.724333 0.1832844 -0.8343821 0.81110144 1.5884862 -0.7096858 -0.5922592 4.789987 -4.3199716 2.8959684 3.4353049 0.6956024 0.68181634 1.1059371 -5.6746325 -3.0545661 -2.0535176 -3.4714627 1.3646656 -4.8472557 -1.5964642 1.122164 4.413826 -1.927694 -4.181987 -0.11629225 3.0526485 1.5033082 0.164289 -0.606276 4.3572044 4.494823 -2.8873985 2.1631174 -2.1254723 -5.3224454 1.5582012 -5.5984993 -0.6684127 -6.0625377 -3.9782617 1.1964995 -0.5955798 2.0224192 0.51691115 0.37752762 0.3400302 -2.0290399 6.923395 1.9872634 -5.6532393 -0.077419445 2.1034002 -1.7404009 -4.0291677 -8.013754 -2.0860174 -1.7760768 1.2465225 0.22326645 -5.472687 -5.7786207 0.71066207 3.5596838 1.9849851 1.802181 -0.020871408 7.2274623 2.4308248 -2.4984143 -7.8449817 1.2490723 -2.0488849 -1.1768484 4.777574	(S)-beta-macrocarpene is a sesquiterpene that is 1,1'-bi(cyclohexane)-1,3'-diene substituted at positions 4', 5, and 5 by methyl groups (the S- enantiomer). It is a cyclic hydrocarbon and a sesquiterpene.
70679220	2.5116754 11.09954 5.2040706 -15.777607 3.769047 -19.469604 -4.577028 10.808721 -5.426458 6.4821496 9.356394 -20.932684 -3.7262414 -2.4276834 -2.0867891 -8.158805 -3.5811918 4.9060197 -27.858065 3.5784726 -15.99746 -14.709162 -5.360475 -28.072573 -9.127075 17.173937 3.0033135 17.470707 -10.511771 -13.728927 4.316047 -10.7525835 -1.3541303 15.866064 20.573505 12.198452 -13.240432 30.027983 -6.2277093 14.584359 -10.054086 -17.552769 -2.704821 -3.5590372 -21.0387 -1.0795021 -5.588702 10.420297 -1.5388451 23.524624 16.483475 6.40933 14.868588 10.197662 16.305708 -12.971946 3.9837198 2.6831582 -0.16229203 -7.390037 -3.157024 -25.637625 6.1819882 26.624947 8.707458 0.71325505 1.5722333 -0.07332677 2.7440286 -6.95868 -1.0138229 0.72236204 -13.169786 13.077134 -5.5229735 -2.119858 -8.840398 15.233285 1.3936211 5.481814 -17.810705 -6.821649 -1.1368418 14.807978 7.4449177 -3.9184935 12.623355 7.845946 27.835096 -12.027806 3.5828023 10.2086115 9.451239 -1.6422325 2.5710874 -1.532251 4.688447 2.88344 7.672595 15.107255 14.439308 9.794596 -15.019909 -2.3494246 -10.656979 9.620184 0.7034368 7.2623024 6.71398 18.505852 -12.519393 10.9381075 -13.767943 -4.013453 9.617407 -7.726224 -5.288324 10.229931 15.728211 22.658947 25.229347 11.007168 -20.850039 -1.2837881 8.554966 -34.586132 20.021776 25.57332 -3.5561674 13.470899 23.091145 -10.561766 -12.487417 14.376465 21.37689 -4.982881 9.592683 4.177541 33.078724 1.5586177 -17.735498 1.6684089 3.3887951 12.197745 30.789246 -32.525085 -13.149319 26.426289 -21.02912 3.2236092 10.557082 0.12921205 -17.516188 9.167114 -9.997488 8.754465 18.286104 23.879198 35.29613 -3.3094459 -25.03159 4.2141495 -14.475472 -16.421593 16.55477 2.583453 24.32907 18.865856 -11.391547 13.892239 9.304451 22.756525 0.08572056 -1.2083235 -7.369646 -2.4644427 31.913382 17.477251 -28.226364 -30.0397 -1.8138635 3.3088775 -13.567512 4.7522006 15.248274 7.8960795 -1.3524926 -1.6930873 12.555257 19.405228 8.523654 26.532076 -6.1444607 -0.42350352 -0.5537528 5.522026 1.2306616 15.192615 11.107434 2.8049877 -12.184765 -1.2059208 9.576856 12.757468 6.0148807 -16.582006 -0.025017694 1.4574375 0.57963926 3.8571067 -4.336753 -4.571524 4.9989443 -17.926975 -3.6097405 3.7709355 -15.812759 -1.3062165 18.72656 -10.626869 -7.7411704 9.194619 -8.910041 12.038621 -36.38625 -0.31006134 -13.809366 2.4685447 -12.954825 18.74452 -0.54139036 4.768184 -11.530826 -7.359064 2.5038378 -1.0625342 25.384329 2.0991693 -13.745736 0.13895164 -4.1612287 -7.19987 6.891256 -6.2631974 13.363478 9.04091 3.9721456 -9.313011 -8.934621 13.542722 13.273601 0.06587019 -4.2257543 8.939957 4.9996243 -2.884007 11.360726 -20.149445 -16.190323 -4.459996 0.8317887 -13.284279 -0.07132608 -7.2818246 11.812287 -1.644974 5.093033 -10.1766815 19.317883 -8.083456 -9.220524 -8.329533 -0.09682859 4.3888226 10.756509 27.604382 -7.972943 -10.644009 16.384398 -5.4286256 -9.980028 -3.2334626 -4.5350385 -3.577602 23.883324 4.0607 -1.8261518 -1.1124678 18.620693 12.818236 18.47588 2.8800802 20.716928 -4.0174756 6.687121 -22.16789 8.537482 -2.0848153 12.168452 12.073719	N-hexacosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
248153	3.0817065 2.7224846 -0.5264541 -1.5505087 -2.6037393 -0.5146812 -1.9951307 0.5242858 -1.6500859 2.9857082 2.979785 -3.1710982 -0.497395 1.9696724 -0.44257385 0.21897359 4.610044 0.17632753 -1.904203 1.679253 -1.1882657 -1.3769376 -3.817056 -0.3374265 -2.3988783 1.4050331 0.45864552 4.3602524 -0.59834707 -2.5045016 0.5247119 0.17688745 0.06762309 2.8735895 3.8937328 -0.48638496 -0.6721418 2.5741892 -0.12092762 1.4495887 -3.9730747 1.0010619 4.565111 -0.9891608 -1.0451491 1.3356633 0.38467985 -0.9127457 -3.1333015 0.9229982 2.1542833 -0.9700204 -0.80142534 0.6610609 0.049797505 4.010526 -0.24493124 3.1283457 -0.8973348 -0.4591397 3.9324236 -3.3033679 -1.1340032 5.1398396 -0.9351907 -0.36061665 0.17830962 2.0055778 1.0768363 -0.92160964 -0.39511678 0.35928503 -0.9103115 -0.9363974 1.9556935 -1.5482845 1.095579 4.6902437 1.336979 2.408229 -2.5279818 -2.6228309 -0.98974824 4.3363843 1.9873023 -3.001127 -0.24253604 -0.97710073 5.465969 -2.3386655 1.1815922 -0.33154917 -1.6827886 2.239697 -1.1972798 3.7776423 -1.9394809 -1.2248675 -2.5529068 0.40107656 0.71818334 -4.1494827 -3.6365476 -0.24886978 1.1592351 1.1915199 -2.850574 -2.1697297 -2.2450163 3.193771 -1.1251106 1.4385424 1.1581919 -0.24850476 3.5105255 -1.7796551 0.6478796 -0.5603407 1.0767097 3.5161283 -0.71046025 1.657842 -2.688635 -1.155506 2.1838877 -2.8456457 3.0985625 0.9702014 -0.10924362 2.5918007 0.25850052 1.281038 -5.5820413 2.167288 4.524226 1.3935118 1.850002 1.05085 4.920785 2.0303745 -0.644022 -0.33603567 0.8470447 2.772789 0.28873762 -3.0434682 -3.922379 3.6297266 0.28578007 1.4072356 -1.9451013 0.5705698 -2.7339826 0.80043954 0.22081417 0.4075845 2.6190808 2.07714 3.0659752 -1.4072897 -2.464026 -0.054667536 -3.60582 -2.1337037 -3.1244774 -2.4606922 5.316058 2.1345487 -1.5034834 -0.85791767 -1.4972221 0.8983655 1.438233 -0.68006736 -1.2674092 0.4858238 0.3800606 2.5007324 -2.411737 0.22782591 -0.30720222 -0.5946369 -4.5928173 1.6197758 3.3361762 0.15216553 -0.8576834 0.3669144 -0.9936194 0.8757111 4.1083293 3.2213435 2.7119167 -2.261863 -1.0214741 1.5387604 3.462896 -0.77738833 1.097815 0.9902103 0.52375007 1.180511 1.1606526 3.771064 1.4734948 0.9782549 2.3960242 0.3255049 0.21870768 3.7562342 1.2091962 -1.0285943 -1.301526 -2.3143897 3.8165858 -0.8291218 -0.9434484 -3.952574 1.1314521 2.4172482 2.1812623 -0.17377919 -1.8289286 -0.4400644 -1.2615132 -2.489936 -1.9363728 0.5073785 -0.7016337 1.9942681 -1.8756406 -1.6382991 0.60565877 -0.27740017 0.4166776 2.552599 0.77966285 0.044945344 -1.5767547 -3.6302488 -1.427996 -1.3506818 -3.8698354 1.4027644 -2.8121793 -1.9512732 0.60505366 1.669487 -2.4575899 -1.2486373 3.5642374 0.8233327 0.29593292 1.236492 -0.17847876 1.974812 2.2711143 -2.1416752 0.65345323 -2.547496 -3.2703333 -0.3022399 -1.9480537 0.48427767 -2.2462108 -1.3696235 0.97097737 -2.040078 2.9986906 -0.1368013 -0.052988917 0.7842726 -0.13686168 4.0503635 2.6675222 -0.79565364 -2.9327893 -0.99339044 -3.159504 -3.2115834 -4.1518993 -2.0267496 -1.2352164 -0.42003387 0.16883773 -3.3224323 -2.6475735 -1.1307727 3.1533492 1.3780158 2.5544162 -1.4482102 3.2835696 1.0636333 -1.4383632 -4.180641 0.6811644 -1.3054368 1.7058172 3.447767	(1-hydroxycyclohexyl)acetic acid is a 3-hydroxy monocarboxylic acid consisting of cyclohexane carrying carboxymethyl and hydroxy substituents both at the 1-position. It derives from an acetic acid.
25246224	11.104557 32.631832 13.375192 -24.68913 -0.012429535 -48.57641 -4.4959235 20.966173 2.4972467 17.476429 20.542725 -30.704937 -12.988918 -3.1485772 -1.6704258 -14.4932785 4.3101244 3.2493758 -59.973877 22.950619 -34.130512 -45.398003 -21.61216 -42.49422 -23.07129 23.07854 11.528165 35.18861 -16.547497 -27.711037 5.9516106 -25.806192 -5.7745123 31.858702 44.32318 17.497639 -17.399973 56.004208 -9.6889515 21.617502 -30.154577 -8.360343 1.4457072 -7.519756 -34.83092 -0.96100026 -6.629407 17.479866 -11.01126 44.7516 39.57851 4.4003854 30.770203 19.106382 33.977654 -14.929702 5.163771 15.018469 -9.930243 -13.620811 10.784681 -43.424522 10.742658 50.3738 7.4972734 0.970538 14.301708 -1.1571251 13.289792 -14.671511 -1.2656076 4.890674 -37.13913 21.327497 -7.5130033 -2.9314437 -30.571865 32.70451 4.967759 14.342711 -38.85363 -22.725687 -5.462008 19.744022 16.473679 -14.699247 27.056707 18.59681 49.662964 -14.314778 4.558915 15.517444 8.683124 4.4799156 -6.0971193 3.4428282 22.83323 -2.6799827 9.895066 9.431911 33.893368 10.561255 -36.957993 -11.286414 -12.073151 14.120149 -4.0432334 2.1383474 9.557583 39.028614 -29.861391 14.330097 -18.048487 -1.50363 34.503143 -12.065351 -12.039923 16.494526 36.101913 30.871082 43.011013 12.779102 -46.727997 -9.885909 22.582933 -62.85047 45.571716 49.47869 -14.87221 29.183231 33.700462 -6.1434045 -40.15171 39.522297 54.2188 -4.581452 19.422398 2.4636824 66.053246 17.025381 -25.238432 -1.7315158 -0.248523 25.333405 63.87675 -57.869854 -16.937664 55.31087 -32.636345 7.9130516 17.708387 11.437336 -39.565468 7.9401236 -7.6414356 21.715115 49.796406 48.86533 64.80877 -8.468727 -53.724148 5.305336 -33.043633 -22.294804 24.453222 -10.430101 62.23984 30.060493 -38.32632 19.523508 23.097097 43.582012 13.151969 -3.786408 -13.661362 -0.00977017 64.08337 40.939587 -29.880186 -40.96862 -9.120633 4.62945 -33.213833 7.895845 22.020884 8.17442 -6.111162 -3.8272219 27.454308 25.82553 22.317802 49.280727 -1.6621768 8.11749 -3.6249137 13.935763 15.690688 18.577883 12.108254 4.837242 -24.502672 -6.1235113 22.498259 35.244694 18.713713 -18.426374 6.33069 -0.11629823 8.405749 23.420979 -0.7432524 -9.28171 -0.80447567 -23.935886 -7.4054675 7.6195307 -24.93401 -7.8478737 34.865494 -14.099504 -10.84999 15.047757 -16.664812 32.608677 -61.925865 -13.0101595 -26.556816 13.165694 -16.005526 27.757061 2.3023796 15.876134 -10.442934 -15.512011 8.658659 -0.7297043 49.219376 -1.6380169 -34.06219 -13.827813 1.4584085 -7.2473345 7.300535 -13.969926 33.69058 6.172939 2.5603645 -13.5877695 -17.003778 12.439707 28.015888 6.3698535 -11.271463 14.608686 7.3346386 6.1354218 19.632574 -41.603092 -21.245605 -3.079658 -4.128868 -24.547924 6.877696 -15.320451 23.06929 -6.3831854 9.538397 -9.653915 38.22034 -17.076136 -5.9566646 -3.7020013 5.208692 5.6284304 34.91013 44.95607 -12.102316 -28.786234 24.051018 -0.64228135 -12.670647 -8.169049 -8.618104 -1.5743848 38.02043 -6.570938 -4.316454 -9.671667 29.018833 9.522348 37.472664 -8.079039 49.768826 -11.184187 10.098493 -54.38023 2.8932428 -6.380564 26.668043 27.59621	(KDO)2-lipid IVA(6-) is (KDO)2-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is a conjugate base of a (KDO)2-lipid IVA.
49791981	-1.2733216 4.090377 -1.0935632 -2.7871876 -3.0715032 -3.7809122 -2.344347 1.4643116 1.2431992 0.35267183 3.3836603 -4.2233267 -1.0641161 4.3174653 0.20408168 -0.81687343 1.500706 0.61338365 -7.011345 1.0441513 -1.3544819 -4.723801 -2.3494298 -1.1733063 -1.6150424 -0.35309803 0.29094 3.7805738 -0.6952052 -3.074165 0.5802126 -2.8157716 0.6576754 2.2443829 2.9350362 3.7471893 -1.0246445 1.4714223 -0.6319716 0.21309194 -0.8729838 -1.2932067 -0.11332971 -3.158591 -0.23677963 -0.7035942 1.5879568 0.07240653 -0.57811517 2.7686749 3.188836 0.5089921 1.7350754 2.353141 0.57351017 0.44770983 -0.9642194 -0.87377155 -0.05601856 -0.93219596 -0.75721097 -1.3863555 -0.9598265 0.7354858 -0.7516645 0.8337474 3.6620533 2.3786051 -1.4957734 2.2609107 1.4945102 0.29894572 -0.19367218 -0.35804838 -1.2652215 -1.8553479 -2.6530924 4.325776 3.7546144 4.383143 -1.8599153 -2.4821773 1.1880698 1.1112262 0.8603266 -1.0278431 1.5550532 0.049036212 5.4101768 -1.9005982 -1.2107956 -1.5333041 -0.35009724 -0.7281133 -1.0645912 2.7680423 1.7782242 1.1708106 -1.5444266 0.5280223 1.2740996 -2.994707 -5.083088 -2.5340126 2.0071132 -0.81927025 -0.5779505 1.4316905 0.78208184 -0.5522108 -1.8024385 -2.1371646 -1.0726467 -1.19826 4.0591106 -0.21150658 -1.6643977 -0.9009525 2.4158726 3.5007954 2.1109636 -0.0852638 -4.3240976 -0.67178434 1.971387 -3.3010392 3.7805164 2.7844062 -1.3271332 1.3815609 2.250217 0.3607012 -3.8932781 0.73762864 6.3962426 1.871255 1.0969514 -0.5641547 4.208882 3.482422 -1.7627589 -0.9758814 -2.0986335 2.714587 4.3204412 -3.3085866 -2.034042 2.9822316 -2.658225 -0.86343074 2.7905807 -0.27526915 -8.348898 1.1128336 0.119903 -0.21291618 4.3265185 1.5654086 -0.175988 -2.0260653 -0.99172294 1.8313613 -1.4471995 -2.4753778 2.7651684 -1.3301686 5.785496 1.3765239 -1.345474 -1.189281 -0.59613323 2.013679 2.7417598 -2.9962647 -2.375238 -0.27115452 3.897202 2.6143157 -0.38502052 0.47328198 -1.083885 -1.7294407 -4.670218 -1.5506608 -0.6687275 -1.2354242 -1.5780405 3.2664852 1.7104812 -0.18030605 1.5731293 3.1432512 0.4657539 0.30018452 -1.9383917 0.15146255 2.8408337 -0.9975314 -0.26434398 -0.17612526 -0.9402789 -3.4998164 1.0605335 3.4630358 1.4950083 0.3802274 -0.56787556 -2.5650303 2.32826 0.48141444 1.7347558 2.4045422 0.91057706 -0.08346999 0.13464686 0.2677051 -0.34593946 1.7448665 1.0998836 -0.31628865 0.56402916 -2.3006933 -0.6343258 1.9930923 -3.453118 -1.3854257 2.3558133 -1.943508 0.35329333 -1.4906343 1.7550817 1.9805816 2.6119256 -0.8691711 0.69975066 -1.8595648 0.38944888 0.075296886 -0.62843424 -1.8645867 -1.0464561 -3.8587337 -3.1447234 -0.52096236 3.2913165 -1.1548566 0.67575634 0.26945275 -1.0854156 -0.27948782 3.293468 2.823833 0.6118074 1.1830143 -0.45622548 -1.4762379 2.3963916 -2.1651213 0.3412896 -1.4279556 0.8563412 -4.055934 -0.19264424 0.7174051 -1.181193 0.970453 2.401514 1.1276546 1.4741282 -0.28998667 1.7460469 -0.6920507 -0.6044549 3.644258 4.841431 2.5332808 1.9362438 0.10778851 0.32868534 -1.2914603 -4.9706626 -1.7864436 -1.9768631 2.8648682 4.812664 -2.9620907 -1.9646516 0.8089483 4.6912875 1.4562421 0.9187171 0.7244347 4.6237445 -2.8028467 1.4955746 -4.906097 1.4709527 0.20945776 1.5937029 3.415368	Dehydroascorbide(1-) is conjugate base of dehydroascorbic acid arising from removal of the acidic proton at the C-2 position; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dehydroascorbic acid.
5460984	3.2157054 3.380725 2.0460346 -6.7793117 0.5465355 -3.8407805 -2.8988488 5.1244226 -5.8050394 4.351069 5.772264 -6.7656136 2.1538687 -2.7177298 -1.7687114 -4.8075776 -0.33070827 5.4685526 -7.6695447 -0.90604174 -4.4826994 -3.0990193 -0.13208856 -11.997271 -2.277848 7.387198 1.1415312 8.627369 -5.1175175 -5.579812 -0.25677955 -5.613211 -0.6684681 5.5655046 7.2728367 5.3673606 -3.8462522 12.512891 -1.9119825 7.7059946 -1.500244 -9.107997 -0.09312466 -1.6416081 -8.963351 1.3399324 -2.159075 2.356253 -1.3877692 4.6720605 6.8898997 3.5946808 6.3984303 6.1452174 3.6851096 -6.6509566 1.2983987 -1.8704935 0.68923724 -2.918938 -0.87885576 -9.36041 -0.31397134 11.141625 5.7431235 0.57899964 -0.3924247 -1.6580912 4.004075 -3.927857 1.0443275 -1.8214921 -4.5145555 3.9398355 -2.552034 0.7173066 -0.84107274 5.118022 1.6820965 0.80365455 -5.611864 -1.9920045 0.6627401 6.7431626 1.6156776 -0.14954734 1.5519164 2.8441086 9.513786 -5.740311 2.0867815 6.6720543 5.8527913 -1.580055 -0.39600906 -1.1095861 1.0972595 0.050811224 4.6074085 6.184792 4.6582794 3.4718304 -4.799721 -0.877107 -8.746641 5.487328 1.5230824 0.47759938 4.30522 7.7820554 -4.390176 5.2585444 -8.501845 -2.02278 0.5079453 -0.23456782 -1.4171228 3.3974154 5.815021 8.94574 11.915924 2.3788197 -3.8669796 -0.5242854 3.7729564 -14.247742 6.0339923 10.141097 0.35967472 6.216777 10.689685 -7.6446867 -3.5445147 2.9083052 5.989059 -2.5821505 4.618546 1.8904339 12.53028 0.15009278 -5.708316 1.4021618 0.79057765 5.0643673 9.354994 -14.065246 -4.3964806 9.530942 -7.4095883 0.8632959 1.4160684 -0.49429587 -7.405763 2.121479 -4.2613363 2.8495464 4.5945096 8.807358 13.206786 -0.73107684 -10.364207 3.4614997 -4.3594694 -6.958618 7.3932853 0.048595197 3.6292007 9.205972 -4.483784 7.0301156 3.2873294 7.3931417 -1.2570803 1.7695369 -1.755705 -0.3509912 11.551353 4.0275536 -9.769829 -10.977316 2.0207644 1.8478681 -3.9419215 1.3180717 6.7213397 3.7344384 -2.9182458 0.57704467 4.5833693 8.614933 2.2720969 12.236278 -2.7100222 -0.6795281 -1.1981845 2.3634288 1.9086783 6.2834635 5.082572 1.3253676 -6.1855345 -0.28338614 3.2758703 3.2132099 1.1675509 -7.293897 1.098728 -0.17375213 0.9295529 0.3346374 -4.7619085 0.03202614 5.126659 -9.230583 2.0729952 -3.0786562 -5.9588404 -3.4708223 7.485723 -3.1882734 -3.1184056 6.354025 -5.4702215 4.712327 -16.874163 2.3654513 -4.2535605 -0.36777645 -6.2762127 6.0653105 0.3878461 1.5252396 -4.6821012 -4.258897 1.3662937 0.504693 10.667128 -1.029829 -3.7833333 0.08307854 -0.9018284 -2.74981 2.4293606 -2.3066196 2.4687245 3.271426 2.0605452 -1.0267489 -4.153726 7.9786205 6.631789 -1.0420064 -1.5825901 2.399378 1.7271305 -3.0553205 7.019149 -6.38934 -6.6672363 -5.220416 2.4459171 -5.4801054 -1.2241226 -3.8240914 4.238001 0.9966 1.1905485 -6.183822 7.555132 -2.886245 -5.496441 -3.2360702 2.599053 3.497766 -0.5866802 10.17721 -2.3353457 -2.630012 5.843388 -4.8277044 -5.9110518 0.41550827 -3.363717 -2.920304 7.8865848 4.5486217 1.7673447 -1.8726194 6.0621734 5.9444833 8.4462185 2.9188108 4.9251804 -0.22183572 3.232397 -5.391289 5.0643954 0.28324232 3.9585536 4.3609505	Gondoate is a very long-chain fatty acid anion that is the conjugate base of gondoic acid, formed by deprotonation of the carboxylic acid group. It has a role as a plant metabolite and a human metabolite. It is an unsaturated fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and an icosenoate. It is a conjugate base of an (11Z)-icos-11-enoic acid.
56598865	-2.509589 2.9218364 -0.48407364 -4.2406254 0.20222734 -9.273596 -8.749499 2.8814988 -2.2835422 2.2512527 8.834012 -11.822529 0.47423697 11.469608 6.022904 -2.0873897 3.79255 1.5477022 -12.803688 5.8245497 -5.244222 -5.8786826 -1.295735 -7.8113203 -1.6828316 0.3222918 -3.2801723 12.728283 -3.9804769 -4.077384 2.9896338 -4.9314175 2.9085689 5.5224786 2.7763085 5.0435753 -1.1245104 6.208361 -0.13540745 -1.8202173 -3.3900836 1.6893739 -0.02813968 -7.060309 1.1456492 -6.8598685 8.697471 -5.184525 2.1926036 8.549118 8.430198 -1.8655261 5.2217574 5.1646957 0.5020287 0.20824091 -5.937047 -3.569306 -4.264234 -1.6044307 -3.6777604 -7.117127 -3.4392762 8.205394 2.020996 -0.0037343502 3.10372 0.78771865 2.0704672 3.447078 1.3612292 -1.6386498 -2.0914168 1.5991472 -3.4645023 -1.6599063 -9.115007 14.923973 7.4278784 7.2151976 -1.7238748 -2.7205262 2.06805 2.0974593 2.2423508 -2.5960596 0.46028528 -3.6567218 16.142963 -5.0556536 -2.6012769 -4.6068735 -0.9656854 -2.3484414 0.45835143 1.630486 1.6527096 1.0171661 -2.4360473 1.2655437 0.25018406 -7.127078 -7.0470786 -4.403224 2.518122 3.7312822 0.8720194 -6.55616 2.8632753 4.6130924 -4.9137893 -1.6180704 -6.7719865 0.06340705 9.201612 -3.828642 0.1548838 1.1986381 5.2809057 8.794214 6.5351043 1.1351621 -5.023074 -0.70816576 9.289057 -13.018934 9.267525 10.15691 -3.2478743 2.5769334 6.655914 0.6657913 -10.117006 4.1536455 12.103879 6.519796 -1.0908408 -2.390136 6.5823655 7.5692296 -4.846555 -0.98181224 -2.6162753 5.1191936 10.764414 -11.037528 -1.5439447 1.847362 -9.457521 1.0859243 6.737553 -3.11269 -14.4308195 3.2099369 -3.7736866 2.411575 6.812179 2.2172554 4.4996924 -8.629984 -6.649643 0.28273326 -2.447784 -6.9626594 10.577713 -3.6586556 11.622387 7.4549155 -4.659324 -2.6208806 2.0038111 6.4451213 5.3730335 -0.43768647 -0.18071656 -2.8220005 8.236517 5.0437126 -8.253129 -2.5314348 4.6091323 0.020980425 -9.748989 -2.7644517 6.003884 1.2603089 -7.000873 4.8604217 2.0397642 4.5087695 6.443349 0.23989391 -0.56830174 0.26045772 -4.5114083 -3.7442036 5.330523 0.69297326 -0.05551836 -0.35911244 0.10529353 -6.6530275 2.7618651 5.7675595 -0.7801489 -1.1021817 -0.6747312 -0.88336164 4.44497 4.4012704 -2.8136826 3.0764053 2.8324783 -4.2165546 4.4481215 4.4212546 -1.7148962 3.9679854 -1.2967973 -1.9023619 3.6962373 -7.677573 -9.991764 -2.8578944 -10.759195 -0.5183611 5.678506 -2.4517696 0.39837837 -3.0874493 4.71974 9.701799 2.933979 -5.059793 -0.9244909 1.5648935 0.76322323 2.625136 -2.351749 -1.9178805 0.8199328 -7.0674825 -5.2143207 -0.36804217 1.913836 -2.827778 5.327768 -0.7038381 -8.051448 0.44915915 3.1482918 7.0913186 7.5623097 0.78715247 -5.527042 -0.923505 4.4102383 -5.4996333 -0.83221614 -8.836777 0.14437963 -5.9284015 -5.0510054 3.9042919 -5.794701 0.98112214 -4.137458 0.48217842 1.9955558 5.240927 2.003599 -7.122592 1.8741474 9.037358 13.637777 -3.4034414 2.9671197 4.683267 2.0364451 -1.3111659 -12.416691 -5.790738 -6.893414 10.269711 8.795509 -2.851173 4.0958624 -2.8245828 8.951957 1.0770994 3.8965728 2.5822253 9.158286 -5.2972527 4.2286572 -8.211876 -0.3943286 -3.008091 0.92373705 7.908777	Egonol-2'''-methyl butanoate is a fatty acid ester obtained by the formal condensation of (S)-2-methylbutyric acid with egonol. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles, a fatty acid ester and an aromatic ether. It derives from a (S)-2-methylbutyric acid and an egonol. It derives from a hydride of a 1-benzofuran.
5280637	-3.7504668 5.5512357 1.121654 -3.1449807 0.86167645 -16.232674 -5.089093 3.3690884 5.31955 2.34178 7.2044697 -11.265423 -3.901372 15.231282 9.863051 -1.4638326 7.4885073 -3.2786114 -21.92744 9.581822 -6.7802963 -11.390298 -3.5576231 -8.178481 -1.0391842 0.6039912 -0.92941236 9.141593 -2.866627 -4.46221 -0.0029207133 -0.9768088 6.408449 7.322969 7.382837 3.949405 -1.5709202 6.041109 3.1246004 -2.173017 -6.618465 2.251166 -2.4666493 -6.6004705 1.8987269 -1.0988266 8.667771 -1.0819724 2.1010683 16.549835 9.153152 -1.2895167 6.333709 3.865692 4.2308025 2.3494184 -8.669765 -0.87805855 -4.517668 -1.6634215 -1.8514601 -6.086041 -2.3271227 2.319159 -2.4380364 -1.205634 2.3373926 4.0973163 -2.5052516 1.5433164 4.7980285 0.40069228 -3.7271037 3.1562798 -2.840258 -7.249465 -13.548437 15.524275 6.892974 7.7622795 -1.1355228 -7.8053145 -1.2209321 0.71200955 3.120965 -1.5441946 3.5692217 -0.99097985 12.509594 -6.34775 -1.5460933 -8.179153 -1.2176864 0.1819393 2.6210918 -1.872072 4.798518 2.3130238 -5.252697 -0.57049066 2.7376518 -7.457344 -12.691314 -1.4452944 9.595844 3.3305843 -0.51331043 -3.0064805 3.3968124 -0.2382994 -7.741985 0.9658802 0.39263707 -1.4414786 13.985587 -8.261656 -1.4786893 -0.5489204 7.5584664 10.463461 8.749484 1.5310636 -10.623039 -4.9632897 9.945608 -13.858293 10.278335 8.920321 -10.646885 4.3131976 1.7603521 3.2476797 -11.47526 5.1279693 19.57407 8.778145 0.012358218 -5.9178896 9.17798 13.27317 -7.056471 -2.6735604 0.5785145 7.198998 20.02646 -8.533989 -4.479832 6.342104 -11.155271 1.3964739 13.811893 -2.147786 -18.115683 3.75047 -5.3673854 5.682418 13.026001 5.063003 6.6656647 -9.966259 -8.826749 1.3057356 -4.672125 -4.0872097 13.102974 -4.2383013 22.434696 6.9209466 -5.594467 -4.4040256 2.740439 6.728624 9.760728 -4.351059 0.8165552 -0.19335407 9.362274 4.8051643 -4.864935 4.04004 -0.27368516 -1.7938854 -13.917154 -3.493452 3.9983366 -3.9934757 -4.3083625 0.13660136 0.20281996 0.974491 8.748238 0.76113206 1.2612993 3.853001 -8.019955 2.2444682 4.209513 -1.2425278 -1.9657557 -1.8494958 2.124354 -9.242327 3.9695668 7.7983227 0.052944496 -0.8480065 -3.348636 -2.095835 4.4863753 5.319409 -1.5825139 5.7066665 -3.166731 -1.1753938 1.8682233 4.7613997 -2.257484 5.867609 0.76245713 -7.4009275 0.83398545 -9.908396 -5.745159 0.5757631 -7.1741395 -5.570533 4.2794743 -2.6977854 4.634994 -4.889568 4.240534 10.475605 4.7816167 -1.7749873 -6.5901737 -0.9695326 2.9987156 1.4348454 -5.6054587 -4.9589868 -0.76021737 -8.4250765 -6.709876 -0.6296402 5.6600986 -1.0903528 4.4648466 -3.416427 -3.944766 1.1276169 2.7940722 8.038046 1.2937193 2.9225078 -0.7745752 3.4682798 2.9194143 -12.006138 -1.500183 -5.8205996 -3.0102296 -7.520366 -4.0577583 5.146998 -8.071364 -1.895576 1.9274778 1.9120635 4.499414 5.2945046 5.0249844 -2.791465 -0.6779813 11.939728 15.917856 4.494016 4.525241 2.5019135 5.1376023 1.0961826 -7.88898 -8.99326 -4.1025357 6.0637054 9.968819 -8.28471 0.39146087 -2.3258157 13.122907 4.153036 1.2984368 -1.1866645 13.907455 -2.2669833 4.971674 -9.0564995 2.0215611 -4.4379854 5.360923 5.3473997	Luteolin 7-O-beta-D-glucoside is a glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It derives from a luteolin. It is a conjugate acid of a luteolin 7-O-beta-D-glucoside(1-).
79033	1.2235242 1.2033514 -0.72385573 0.3934269 -1.0729172 1.0953056 -0.82129246 0.037238523 -1.5167372 0.16288492 0.1616064 -0.7930938 0.026179317 1.1488926 -1.0491004 1.4531932 1.8200191 0.97399044 0.0069582015 0.8565304 -1.850574 0.76508164 -0.7426039 -1.0690613 -1.0648209 0.47939867 -0.25736636 1.190841 -0.4650798 0.6722903 0.25811553 0.9247698 1.293255 1.3657787 1.352077 -0.42871788 -0.056355 -0.81322575 -0.10150774 -0.41370207 -0.5396182 -0.045125872 0.60813534 -0.45539802 0.24493732 0.42334443 0.42750514 -0.4369905 -0.40859216 -0.21459758 0.21982333 -0.4381617 -0.19695301 0.09763032 -0.72287464 0.65188587 0.5599975 0.525091 -1.6278958 0.03629422 0.62225807 -0.069376394 0.072561264 1.599221 0.12026133 0.10303401 -0.66304415 1.5886521 0.3656794 -1.4493392 -0.16091865 2.0164452 -0.38788748 -2.1567352 1.0509715 -1.0361922 0.16846494 2.0635808 1.8983302 0.98249406 -0.5423986 -1.2489529 -0.063236505 2.0780666 1.2232791 -1.2328348 0.8505548 -0.75842136 3.3782525 -1.4132895 0.1180505 -0.54337764 -0.96714896 0.9739859 -1.6015222 2.6349418 -1.4986784 -1.0289781 -0.991389 0.28850803 0.22387461 -2.1909275 -1.8454871 -0.96076936 2.2765136 -0.15426594 -0.5226917 -0.6032753 -1.0481615 2.0683684 -0.45657715 -0.638565 0.22338927 0.25984523 2.1508358 -1.8880069 -0.11348638 -0.43534 1.2903849 1.2920004 -0.60598963 0.3461242 -2.6782975 -1.1425265 2.3804135 -2.0064728 2.746728 0.23829108 0.972933 2.3465056 0.9133578 0.13747689 -3.0784807 1.9493943 2.658717 0.24309292 1.643306 -0.32767224 0.57114303 1.7003944 0.056922287 -0.9321308 1.1174787 2.6319435 0.32922167 0.29909644 -0.9656524 2.1668503 -0.13183594 0.75668854 -1.5021244 0.6679268 -1.8175483 -0.74909556 -0.030173123 -1.6749152 1.5576802 0.3257757 0.81175697 -1.4441488 -0.3226901 -0.13298786 -3.5750122 -0.38281903 -0.9472462 -1.6196705 1.4853965 0.92417336 0.22767156 -0.7956321 -1.9345026 -0.2220282 0.7961373 -1.3659989 0.41130224 -0.07577455 -1.514384 1.3596793 0.010327525 0.9724809 0.60061705 0.27508274 -0.40195882 0.41072243 2.456048 -1.3216122 0.56477916 0.0326223 -0.2154533 -0.05343584 2.3209548 1.57468 1.4443716 -1.5441276 -1.8430741 0.4078278 0.57500005 -0.7333445 -0.6159694 0.13755408 1.4159355 -0.5905421 1.384841 1.0210371 0.8110797 1.7183602 0.27542663 -0.13109457 -0.85343003 1.9137715 0.9296931 0.31491143 0.08149547 0.35550678 2.9464157 -0.0038801804 0.93346196 -2.195818 -1.6022086 0.8033927 1.9693722 -1.3376007 -0.93129146 -2.168891 -0.7646564 -1.3402511 -0.05593729 -1.3742783 -0.5747582 0.036299285 -2.173722 -0.43513644 1.0134747 -0.12511055 0.43228397 0.83580184 0.08843937 0.9665126 0.8988352 -0.80359304 0.59875274 -2.4477596 -1.7105632 0.77150375 -1.6263031 -0.6231359 1.4267908 0.72002745 -0.6432359 0.7181918 1.4237548 0.63421386 0.92877775 0.41156712 -1.299032 1.6474131 1.5044904 -2.6201854 0.46672124 -1.179496 -2.5476458 0.51876444 -1.6557052 0.7054534 -2.9226422 -0.9499227 -0.52001214 -0.4292334 2.0099697 1.3087742 0.042899564 0.23200166 -0.9953772 0.6464467 1.2561562 -2.0537324 -0.9580674 -0.7567213 -1.3379623 -1.409955 -2.2634945 -1.4360373 -2.0747323 0.50673705 0.55791587 -2.1853826 -0.9880398 -0.7269921 1.0946294 -0.22103035 0.044432133 -1.1018429 1.7100322 0.10242982 -0.08403944 -1.3845779 0.21581808 -0.80522203 -0.48891574 0.489186	Pyrazolidine is an azacycloalkane that is the 1,2-diaza derivative of cyclopentane It is a saturated organic heteromonocyclic parent, a member of pyrazolidines and an azacycloalkane.
135398619	1.6358838 13.165003 -0.4753076 0.9299785 3.839289 -16.168617 -0.90628564 8.514987 9.697812 4.0667715 5.590834 -10.171761 -4.0774856 12.632016 2.9091969 -2.7097046 3.9069107 -1.4988773 -21.833605 9.397375 -8.887811 -9.879129 -12.963762 -4.0276203 -9.626622 0.9828056 -2.2830415 6.998597 -0.30468568 -6.6968412 0.9422253 2.1294317 4.4333262 6.479278 13.6512575 2.0064287 1.3278296 7.2282476 1.8263816 -4.9987984 -5.7273455 3.6300526 -3.8863149 -4.430996 -8.636992 0.7899174 3.6660964 1.5841475 1.1665272 4.801185 10.24019 -3.4129272 5.1945233 6.1107597 9.200177 -3.8052034 -1.83006 -2.414748 -7.334081 -5.9180074 1.5147785 -3.6456254 5.689113 6.6926622 -5.367415 0.6831191 1.2088422 3.8132324 2.270322 0.60304624 1.5316474 3.1559358 -11.581189 2.6323133 -0.1926069 0.58248496 -10.515722 9.604974 3.1601987 4.0746107 -2.7173717 -7.2809844 0.5799964 4.116696 -2.3111231 -0.14731836 9.850004 3.5314887 6.828074 -7.287212 -3.2604704 -2.915236 3.25262 -0.5476916 -4.4344115 -0.12693308 7.8761325 -1.5496094 2.300386 -0.94107044 4.490448 2.4411378 -11.372206 -0.37411398 4.678981 -1.8555404 4.763284 0.5960405 3.1708646 9.0128355 -8.238731 -1.6134868 -2.0968287 -2.5963895 12.8367 -3.5033734 -0.38246638 -0.100283325 10.089599 6.9578404 10.033644 -0.39064834 -19.100945 -0.9236 7.160329 -10.097499 17.218895 6.7589707 -3.300259 10.537029 4.3233695 3.1101882 -12.07367 10.63871 20.432608 1.7281218 8.71739 -0.4056429 13.465973 12.2892275 0.964633 -3.377781 2.456009 8.121165 16.036821 -5.527872 -4.5567346 16.107235 -13.211045 1.9977486 11.196097 2.065826 -18.8275 -0.06446419 -3.0770886 4.269074 14.989502 9.766067 10.828359 -7.337437 -5.6611753 -0.27772534 -15.619775 -3.1716626 3.7830515 -9.001447 21.63329 5.0863676 -5.922077 -3.0499954 4.419729 2.8369272 10.302862 -6.5394373 0.9398624 -2.3419304 10.33318 2.546938 5.643054 4.3548393 -4.2655225 -0.80275786 -2.5083225 -3.569023 8.730343 -3.5507498 1.4232882 -3.8287463 1.0804483 -5.967134 10.665487 3.849925 1.9312793 -1.5811158 -4.3456297 5.7883716 0.71612144 -4.827356 -4.1716175 -1.5058855 -1.812224 -6.2649713 7.676839 9.012609 5.2191086 4.3765817 0.58600485 -4.613369 6.734197 7.8335724 3.9907384 3.9376235 -1.8814447 6.105981 0.05519858 7.2807007 1.5266435 6.389037 4.1215315 -3.195154 -3.8720863 -13.424626 -3.7707746 3.3459663 -6.0824485 -9.263952 -3.8049428 -4.2316036 3.5238538 -4.3159904 -1.3109865 5.9341035 -0.6093095 1.26591 -3.797569 -0.46791562 9.55103 -1.842442 -1.8611656 -3.648679 1.4335645 -5.8645844 -4.3294272 -1.6503689 6.4831944 -1.4199725 0.81165206 -4.8311753 0.578024 -2.2221856 6.11728 4.009482 2.3745477 2.5552468 1.396431 7.791423 -1.4376525 -13.802217 -4.0771036 -0.765025 -4.3808947 -3.794529 -2.4192162 2.7617865 0.8699448 -2.8489501 3.8049312 1.0275139 1.3902779 -0.9783178 1.3345338 5.334912 4.9183893 -4.6703176 12.844195 5.7210546 2.2467747 -8.419526 0.39676186 1.9094771 3.5192938 -6.947621 -3.4509242 -0.0006508231 4.5684886 -9.491094 -1.1491448 -4.9426327 4.3139715 -3.6605096 2.1569128 -4.7722874 9.676512 -4.4885488 1.2602044 -6.823943 -3.9904346 1.9337773 1.7804697 4.1067824	GDP is a purine ribonucleoside 5'-diphosphate resulting from the formal condensation of the hydroxy group at the 5' position of guanosine with pyrophosphoric acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and an uncoupling protein inhibitor. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of a GDP(2-).
25244140	8.669283 19.80948 6.861017 -9.108168 7.374479 -23.735016 -4.8399167 17.27138 3.7526834 13.754458 17.807999 -15.231082 -1.5945973 6.1124697 4.751641 -12.114762 4.2927465 0.5034312 -31.807383 10.721145 -22.473051 -18.612293 -17.787146 -19.012733 -16.645033 9.620078 4.0343904 18.023703 -9.678455 -16.342213 -1.0433908 -4.0037556 2.1327212 16.668623 19.533867 9.150754 2.3413308 22.254206 -0.72867334 7.394393 -14.456882 -3.2239645 -3.4623485 -8.637677 -19.471634 1.1881793 7.4774456 0.3850403 -3.9358354 8.657615 23.721909 -0.30329657 14.903019 11.925247 19.322609 -7.439592 3.9025075 -3.1520987 -9.104049 -12.229752 5.26049 -14.566538 9.10271 15.856533 -0.57979476 -0.66600066 7.1644287 0.72173834 5.96927 1.3419102 0.17056787 6.401968 -20.152027 8.447571 -2.5487595 2.0987585 -17.877516 8.162416 6.0039988 5.6135197 -9.870369 -11.572465 -1.4932675 8.954651 3.0188248 -2.256877 13.537739 9.462428 18.213972 -9.707335 -3.270361 1.8322966 7.420118 2.5391226 -7.4325194 0.40494135 15.560083 -1.6815811 7.4815726 5.7135525 10.831205 9.867958 -11.395992 -1.1865082 -5.760008 -1.4083866 1.8422824 -1.9788525 8.726627 23.702265 -19.241652 -2.8373976 -13.5341835 -2.7313137 15.459879 0.29828107 -2.642698 0.63181627 15.407488 14.733756 22.207129 -2.0133624 -26.515469 -0.9786169 12.219777 -26.351908 29.218416 17.856672 -0.60065997 21.744562 15.827601 -2.3527172 -17.827543 19.041443 25.370348 1.5170321 9.6200485 0.5997021 29.198574 14.530362 -2.451333 -5.7266264 3.8478062 17.494062 29.076313 -25.626715 -5.654719 28.619293 -23.503428 3.440743 15.446819 1.7304938 -23.735712 2.0378883 -7.0786552 5.540329 19.098629 22.729252 25.685822 -10.304986 -15.861085 3.2628765 -21.781435 -12.834149 11.463172 -11.631794 27.389755 14.086181 -19.519766 1.3043598 8.436621 14.6075115 10.052439 -6.7537603 0.7119427 -7.1381693 26.519222 11.051108 -2.5182066 -9.918615 2.211451 0.03263233 -7.9983263 -2.6052086 13.473706 1.6088505 -3.512786 -2.5594413 4.8723335 2.3907783 14.53987 16.299368 0.9307389 -2.8242466 -8.10457 4.370719 2.4097095 -1.1640528 -1.5535307 -1.3129897 -11.2965145 -11.329982 11.787928 18.442072 2.7827497 1.6676118 3.0327237 -2.407966 12.868747 13.498965 0.63759494 2.3509488 1.6822602 0.7236398 -0.6459855 10.220212 -6.6486487 6.4741054 15.203103 -1.0728436 -3.4366517 -6.59682 -10.484804 8.327088 -21.2828 -9.928346 -4.8671675 -0.4509467 -1.2013868 -0.16510582 -1.9203509 13.227998 -7.366652 -8.125686 2.0272815 2.254537 21.488846 -4.608841 -2.4499307 -3.575595 7.451032 -1.081045 -0.13735619 -7.6617126 13.567522 -0.27759975 4.6739745 -6.607678 -4.3858495 1.0349282 15.208551 6.9780936 5.413842 0.25700247 -2.0430942 7.294881 6.4153323 -20.73172 -6.9082413 -6.0327415 -0.117174834 -9.498129 -2.8812883 -4.8973207 8.844365 -3.9626951 5.1234045 1.3426424 12.150349 -6.955483 -1.7058705 4.9958553 15.149672 0.32351357 21.69998 7.6123548 -1.7329873 -14.283673 2.7737586 2.2364235 1.0380707 -7.682708 -9.935781 -0.47048563 16.030321 -7.1226406 0.26030737 -8.069702 9.388636 -3.1392782 19.499043 1.8057606 16.188564 -6.1543164 5.3637757 -18.845455 -1.530724 8.951521 7.175748 9.307837	Decanoyl-CoA(4-) is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of decanoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a decanoyl-CoA.
50294	-0.9376161 3.9152143 -3.2173657 -2.2165751 -3.2061572 -5.4803967 -7.3758745 5.6525264 -0.050591797 1.5649275 6.304861 -10.939409 -0.2665205 11.747991 3.086424 -4.2218885 7.6144958 0.9598136 -12.531791 5.1116304 -5.6734548 -6.2004123 -1.0490434 -8.471538 0.6471104 -0.7843686 -0.45680326 7.218442 -6.262777 -6.5585117 -1.3879516 -2.7699366 4.0521684 6.8164334 2.036348 7.1528387 1.2588868 4.475819 1.2782979 2.4234047 -1.9330986 1.1039441 -0.58863527 -7.095291 -0.977348 1.6769896 7.0524373 -3.0935738 1.5507152 4.3326354 7.6501913 -0.14315072 3.0456576 8.4615135 -1.0591516 -0.84849834 -3.773507 -7.0408673 -3.380131 -2.464171 -1.2037475 -5.3235292 -1.4032472 5.1187325 -1.7122781 1.9820383 2.3746724 3.583008 0.33115238 3.7481031 4.539741 -2.6062536 -3.8663254 -1.6163378 -3.5709686 -3.766368 -4.862827 9.115088 8.514326 8.492445 -0.98225456 -6.5637403 1.4305845 4.2943454 1.2724602 -0.70569515 -1.0021045 1.8178891 9.130132 -4.7794414 -1.692501 -2.397672 0.8890282 -0.51895654 0.36288717 2.2212613 2.1088142 -1.1695062 -3.2472053 1.3684365 -1.3547066 -5.4349737 -7.9488826 -1.4659247 1.4113024 0.8340704 2.761097 -1.7820331 -0.34368372 2.150232 -2.5873134 -0.7622931 -5.7632446 -2.1681428 6.4792194 -3.7348137 0.90672493 1.7814311 5.8730726 9.457262 5.9765024 -1.4815978 -6.563156 -3.3683338 6.5510836 -6.786868 8.722681 7.1606913 -1.5965643 3.7475855 7.768976 1.8427181 -10.71218 4.5287833 13.94775 4.388379 0.09875741 -1.313367 8.298563 10.759449 -4.2514343 -3.0233078 -3.0628572 5.8454065 11.080059 -8.020938 -3.479127 4.5150657 -5.4399996 0.20546044 6.5555787 -2.5832238 -13.532236 1.3355669 -2.605761 -0.20841086 7.69019 3.5239787 3.5019677 -6.4227877 -5.929931 0.88564545 -5.49091 -5.008287 9.13896 -7.2189875 10.74096 5.382934 -5.760178 -1.4998021 1.5563859 3.7842715 7.7951465 -1.0995189 0.30640805 0.06538156 8.135368 4.4753933 -3.5786903 0.63450223 6.023072 -3.1693034 -7.5473413 -1.4761558 3.6916747 -1.6049775 -5.9551024 5.495354 1.3651431 1.4599706 6.9801254 1.0479771 0.5551044 0.99927557 -4.5320835 -1.0206696 2.2408948 -0.948751 -1.4941857 -2.0644326 -1.9194627 -6.483855 -1.4442608 4.3099127 -4.147348 2.0952537 3.4423797 -3.9478772 5.6217813 3.029128 -2.1378891 6.110954 3.5635722 1.2972379 6.4499593 0.8549654 -2.866851 2.4346435 -0.00018835068 -2.5618937 -0.87084776 -5.195436 -9.053448 -0.7214657 -9.428318 -0.25852424 5.509424 -3.3007746 0.6471246 -5.862328 3.0765777 8.622568 1.5709085 -3.7221932 -2.4907722 -0.6220354 1.9089328 0.93203485 -0.14720815 -0.96782625 1.9425951 -8.015267 -6.5753274 0.83186305 1.6784897 -3.6050048 7.6725383 2.8032768 -5.788005 0.88807595 7.402106 4.5777936 4.814488 -0.8476043 -5.3444777 -1.8083957 6.353727 -5.85497 1.9950984 -9.870233 2.2353172 -5.4796653 -6.5863137 4.4659834 -7.068455 1.2016791 -0.06594254 -0.6661454 2.7750793 3.4967418 4.8767853 -3.4659889 2.526091 11.634928 10.143321 -1.0710236 1.9261467 3.9178534 -0.3625548 -2.3353293 -8.8922825 -3.9994142 -3.3480146 4.810809 6.228545 -2.70401 3.0518012 -0.57282984 5.711307 1.6205007 4.4395666 0.22009167 9.247887 -5.0429897 3.2838483 -5.7287197 1.736569 -1.00891 2.497329 5.4507995	Nedocromil is a dicarboxylic acid and an organic heterotricyclic compound. It has a role as a non-steroidal anti-inflammatory drug, an anti-asthmatic drug and an anti-allergic agent. It is a conjugate acid of a nedocromil(2-).
23666456	-0.19593579 0.8600524 0.76647687 -1.4291013 -2.7403297 -2.7067237 0.2013179 0.36749995 -0.38119707 0.41646692 1.8474351 -1.7014676 0.018370263 -0.11413594 -0.6886549 -0.9616616 -1.4919287 -0.5639169 -2.4527833 0.95392466 -3.0175562 -2.4695435 -1.1958408 -1.7559328 -1.4492449 0.37543914 0.58340913 1.1101458 -0.44003314 -2.0453777 -0.38757938 -2.4541318 -0.33979794 1.6079974 1.9954896 1.3754431 -0.40578663 0.79432756 -0.4514442 3.1162302 -1.2586573 -0.47839153 -0.462476 -0.18966678 -0.9988398 0.7629927 0.66227627 0.6092323 -1.0530031 1.1917763 3.1021361 0.26411197 0.71268654 1.4461818 1.6134493 0.49450874 1.4280258 0.326908 -0.73261225 -0.2653941 0.25908187 -1.2287847 0.7803924 1.0364305 -1.0162525 0.81716096 1.8113244 0.39691645 -0.13646924 -0.47570902 0.75583696 2.0247002 -2.6259775 -1.0219718 -1.8573818 -0.71948653 -1.5621474 -0.23137057 -0.06482637 1.3525864 -1.2002164 -1.60844 -0.9242452 0.57365966 0.7074351 -2.0307865 -0.42145136 1.8671196 0.8226639 0.7735092 -0.8367061 -0.7465449 -1.0578885 0.7278466 -0.91886425 2.0426536 0.9109739 0.16568954 -1.3265431 -0.37258965 1.275564 -0.9839083 -1.282823 -1.3019586 -0.546201 -1.211536 -1.2767724 0.29216665 -0.38789147 0.6628989 -0.79202306 -1.7071157 -0.92682564 -0.09049608 1.112757 -0.07010752 0.24465254 0.0019304007 0.9098399 0.6578314 1.3837427 -0.59544194 -1.241417 -0.43384737 -0.057624415 -1.12234 2.3351562 2.671519 -0.39752787 -0.11822526 1.6837918 0.1931123 -2.2274501 0.27059 1.3929572 0.087186456 0.26885092 -0.3835484 2.9800932 -0.30062726 -0.7505589 -0.25448108 -0.52123004 1.6550003 2.5626314 -2.118672 -0.40811914 0.95628154 0.6351133 0.012661248 -0.49090087 -0.15660375 -3.0868137 -0.061087303 0.9653457 -0.3899897 2.018895 0.23597522 0.7746697 -0.3713706 -1.7072289 0.75408167 0.0351101 -1.8988545 0.14110231 -2.0132642 2.6010792 0.9574482 -1.4032965 0.64082384 -0.1574792 1.854934 0.11145964 0.0961976 0.0026678592 -0.64276737 1.9017041 2.3350418 -0.43881863 -2.6606207 1.1386653 -0.24109489 -1.9798204 1.0740691 -0.10731328 -0.53836155 -1.394386 1.0315018 1.0801786 1.1910697 1.6854632 2.6454322 0.78309256 -0.70142424 -0.90763927 0.38950217 1.5036197 0.66817373 -0.16041842 -0.6076764 -1.3406291 0.4727535 1.0700228 2.1848574 -0.5912202 -0.38587198 1.1936928 0.31165385 1.4352727 1.0283614 0.26490936 -0.77106315 -0.5167423 0.6699581 1.1833936 0.5028264 -1.5324731 -0.21870251 0.64950186 0.5057035 0.24733719 -0.22706214 -0.8943041 1.0578606 -2.6718845 -0.710353 -0.04423564 0.5502279 -1.392257 0.8985059 0.5213313 1.8241603 -1.2392564 -0.10159893 1.5015341 -1.1524285 0.9098666 -0.6609568 -0.52746654 -0.40551525 0.8205664 0.27086642 -0.4230996 -0.40998757 1.8029335 -0.526887 -0.53959167 0.86584187 -1.3139074 0.07797929 1.9587125 1.1815829 -0.32495126 1.7521236 -0.86913145 -0.30588937 1.0420234 -1.0941365 0.83791757 0.64157337 0.85358644 -0.7035035 0.18453537 0.31294024 -0.56194186 0.99488986 0.89781183 0.31081393 2.159837 -0.89608485 0.9193899 -0.16432416 0.9584597 2.298311 2.4768739 0.3700932 1.7743295 -0.30634028 -0.95011544 -0.55836487 -1.0383085 -0.34754956 -1.3467681 0.30866623 2.6522915 -0.32404512 -0.42964485 0.15390633 1.0280875 0.38592875 3.894411 0.000515759 2.3855388 -2.889772 -1.0815103 -2.27498 -1.7443827 0.023356393 2.4275417 0.11440866	Sodium lactate is an organic sodium salt having lactate as the counterion. It has a role as a food preservative and a food acidity regulator. It is an organic sodium salt and a lactate salt. It contains a lactate.
11052745	5.546383 2.7661443 -2.2585711 -2.7238886 -3.288031 0.7944243 -5.436215 0.47600967 -0.22126356 6.625472 3.3195968 -2.8618793 0.6543482 9.053791 1.9784181 0.56493354 7.523805 -2.1030128 -2.6850986 3.3226168 -2.5626636 -5.6047416 -7.264072 -1.5180295 -5.1524067 0.66568077 1.0466436 9.557519 -0.17347968 -3.514465 1.0727323 1.5162066 -1.6042213 2.6687276 6.3488903 -1.1137373 -0.050263524 3.1310134 -2.8422015 -0.58556336 -2.4138246 2.3453057 9.393052 0.12908478 0.40674883 -1.8955171 1.5412785 -2.504755 -1.4417658 2.531563 4.5794535 -5.34346 2.3809714 -0.26299298 2.0878303 3.81812 0.053337533 3.7333398 -0.5727664 0.5047587 4.476596 -3.3747578 -2.5485926 8.103452 -2.084275 -0.5519326 -0.57003963 1.3401139 1.7101846 -1.017688 -1.1558571 2.4731078 -4.0535526 -2.218766 2.0824935 -2.5838068 -2.0540895 5.3453674 3.6084237 2.5247402 -3.7277236 -0.7801636 1.4481237 4.649008 1.7484637 -3.6507182 2.7142181 -4.310773 8.29449 -2.4678478 1.1383698 1.0933269 -1.2516475 3.1007524 -2.0392838 2.2326505 -0.4712426 -0.09890702 -3.2275536 -1.5406626 1.50132 -6.627579 -4.914334 -0.14300606 3.1465194 2.3172295 -4.5294137 -5.6011634 -1.6497126 4.302166 -3.0627198 1.6567707 0.65218323 1.1083821 2.9163945 -4.1870933 0.7415819 -1.0941418 3.9208393 4.350966 1.0396644 1.6670631 -0.6807548 -1.4620486 4.3758717 -6.789833 5.535098 0.44107038 -1.4461004 4.6113787 2.369061 1.7904652 -8.068703 2.599372 5.4054294 2.141456 1.7275044 2.2893212 5.75401 5.2816844 -3.5396888 -0.44720128 -0.5436592 3.3203435 0.2237919 -5.510865 -2.0501008 2.553036 -4.313194 1.3552877 -4.1807437 -0.72309566 -4.3895817 2.2110689 4.221596 -2.6711376 2.4064262 4.411245 3.4553916 -2.5440564 -3.7925775 1.0673752 -3.6974409 -3.16642 -6.296411 -0.41417015 2.2719398 2.333985 -3.1069024 -1.4424447 -0.37859255 1.6963402 0.014635257 1.5115267 -1.4108646 -1.6849257 -0.36010224 5.227511 0.1828534 2.065754 0.22018397 3.3850033 -2.6235015 -0.8300771 3.5334811 -1.4570975 -4.7165165 0.9088748 0.4683295 1.3521283 4.166166 3.6009343 2.141672 -3.465836 0.289757 0.19221282 2.7853053 -1.2956651 1.7663331 3.2024815 1.4280505 -0.6148448 3.0601969 4.5759163 0.6718087 1.7551582 3.0676563 -1.507995 1.4806484 4.211424 1.0367216 0.35257298 -3.3375695 -2.6133144 1.1336277 1.4642707 0.0076312795 -2.5167024 0.5145482 0.28350893 3.219833 -0.6863315 -2.8200204 -0.30915284 -1.217767 -4.2639456 -1.2225659 0.96366847 0.14339659 2.6371624 -0.86659694 -0.2822949 4.0548434 -4.250821 3.0657973 3.5482893 0.89924145 0.028238282 0.2624333 -5.3899746 -2.133288 -0.23220152 -2.2080355 -0.16843447 -4.5513 -1.4377712 -0.022171557 3.3960595 -1.6799369 -3.4041574 0.4395741 2.31885 0.5543455 0.24502078 0.89116496 4.241611 3.6653776 -3.6587014 1.8309236 -0.9868742 -4.79831 1.0443854 -4.833041 -1.9828663 -5.1936517 -1.9519851 1.0311381 -1.0401816 2.1552534 -0.17344305 -2.1145885 0.17146204 -1.5694637 4.8711047 2.146196 -5.2397103 -1.1786906 0.92705303 -1.5496615 -3.4736614 -7.797854 -1.451788 -1.8766881 0.4834301 -0.77358943 -5.9944816 -5.8813367 -0.31889263 3.8888426 2.3125076 1.3702246 -0.38695243 6.810126 2.5809937 -3.172222 -7.8508983 1.5700732 -1.1253061 -0.24726135 4.4906616	5-epi-alpha-selinene is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2R,4aR,8aS)-configuration. It has been isolated from termites. It has a role as an animal metabolite. It is a selinene and a member of octahydronaphthalenes.
122004	-1.5354139 2.6151137 -1.9905908 -0.76474065 0.29208094 -1.1848888 -1.9256703 2.05781 -0.08200221 0.21015362 1.6822925 -2.3568742 1.2964554 3.393627 1.303503 -0.9890011 0.12121323 0.09427263 -4.7401886 2.3627148 -2.8888712 -1.5925378 -1.2782761 -1.7407956 -1.9739912 -0.93440515 -0.28336373 1.7143275 -0.6599035 -3.2536223 0.3684726 -0.5007513 1.7849479 3.200244 2.0932345 2.9145436 1.1549654 1.0267135 0.91626596 -0.7199228 0.38530612 1.1918342 -0.3161114 -1.323248 -1.414438 -1.237414 2.915816 -0.6689789 0.122569755 1.2648114 2.9665387 -0.6472487 1.2917254 1.8852625 -0.083485276 -1.33499 0.6429479 -1.7032304 -2.1750875 -0.40673608 -0.4882257 0.778775 1.3288803 1.3998163 -2.0071995 1.3227462 -0.33987767 1.519905 -0.7924687 0.77423126 -0.06816137 1.0603648 -2.0357647 -0.6476475 -1.6419882 0.63214964 -2.2978218 2.1533456 1.9954625 3.4252355 -0.26034397 -1.5706245 1.9377455 2.2093356 -1.3383877 -0.49536198 0.97877413 -0.9348156 2.3442585 -1.5837144 -2.4216142 -1.9796196 0.38050964 1.0522677 0.1949796 1.3161947 0.24668275 -0.46418846 -1.3548682 -0.12319354 -1.3583076 -1.235973 -2.4155328 -1.1893046 2.3844478 -0.6182408 0.9924935 -1.2367531 -0.8363765 1.7827017 -1.6867702 -2.1450088 -2.3755474 -1.8395863 2.4260728 -1.3399457 1.9381278 0.95954955 1.2555655 2.3886988 0.8943167 -0.9065961 -3.695143 -1.1099199 3.1327643 -1.8569108 4.55665 0.88769895 0.7089768 2.1106935 2.596549 0.083041936 -3.5699737 2.0403717 3.8950489 0.100714155 -0.040838726 -1.7950537 2.6464643 3.6502414 0.5930521 -1.2168312 0.2157423 2.6291654 3.1781468 -1.7485647 -1.1253661 2.3118658 -3.253941 -0.017143458 2.6346114 -0.23068231 -6.242856 0.7928258 -0.19412182 -2.1743956 2.393304 0.0864083 0.68824947 -3.8826172 -0.32618755 0.010672435 -4.014102 -0.6277283 2.1283443 -2.7162533 4.168686 2.1232762 -1.1638247 -1.5129473 -0.70470667 -1.8217102 2.9372482 -1.0870178 1.4538741 -1.3921378 0.89093554 0.065612815 -0.39763916 0.78111666 1.4430488 -0.9538631 0.06773096 0.03968355 2.2558331 -1.3898032 -1.8320444 1.6154168 -0.58364934 -1.2176219 4.644758 0.13005446 -0.74210966 -1.3879812 -0.7615686 -0.31589526 0.6950019 -1.3184824 -0.14006713 -1.0195196 1.1632113 -3.2337592 1.7252109 2.5435233 -0.59306663 1.9990277 0.5049508 -1.113721 3.0155504 1.52942 0.6572351 3.3087451 2.0260844 2.6453607 2.621011 1.9818823 -0.3962831 2.1588771 -1.713178 -0.053429127 0.93809 -5.8336725 -2.4711552 -1.4253558 -2.87547 -0.3533303 2.859346 -2.2765265 0.73759574 -1.9103298 -1.5357355 2.9394736 0.24967104 -1.089396 -0.080948874 0.5426106 -0.21999757 0.21513201 2.0158641 0.067980394 0.88679737 -3.0650065 -1.4764615 -0.5347312 0.43084115 -0.92748 2.3250694 -0.29557377 -1.3268442 0.23231679 2.1859748 1.0413007 2.5737014 0.15402669 -1.8600678 0.67014605 1.5030462 -2.6470816 -0.46573952 -1.640511 -0.3370081 -0.8245853 -3.5214972 2.050765 -2.6786113 0.6016264 -0.81745976 0.5547152 1.1786346 1.57608 0.91761017 -0.035251718 0.94896555 1.8988346 3.5058212 -2.4929607 2.4199765 1.5198628 0.47795358 -0.7393528 -2.1782215 -2.4072025 -0.9083507 2.6788218 2.5363426 -1.4697489 0.087209225 0.12895362 1.4044509 -1.500007 1.487216 0.29273507 2.7273817 -1.9156946 0.2979086 -1.8018869 -0.2935043 0.98706996 -0.27516323 0.8255843	N(4)-methylcytosine is a pyrimidone that is cytosine bearing an N(4)-methyl substituent. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone and a methylcytosine. It derives from a cytosine.
995	-2.1791847 3.9306831 -1.8687246 -1.3994733 1.4714321 -5.8031006 -6.190426 3.1028411 -4.669473 2.3914447 3.8509314 -3.270908 0.62743354 5.1003475 3.8042088 -1.9381056 1.9302106 1.1367521 -6.0394316 2.59327 -3.9810202 0.29691014 1.3646266 -4.1248884 2.3767617 -1.2186822 -2.1000519 4.6889963 -1.6774384 -3.0506349 -2.384999 -1.533157 2.742155 0.7191263 -1.7581239 2.87649 2.6056004 1.1013767 0.11142324 0.6420711 -2.0013647 2.7811859 2.5568774 -2.946607 -1.4920367 -1.7395762 6.9670568 -2.9314268 -1.2821105 0.95263386 4.448666 0.45346332 2.233858 1.8885951 -3.5805507 -1.7802529 -3.5572996 -4.912109 -4.6531506 0.6554489 -0.8166266 1.6835641 -0.9435238 0.0683445 -1.7935343 2.34691 -2.349052 -0.11707784 -1.9037726 2.0010238 -0.7878375 2.576484 -0.40913826 1.2005112 -1.1103716 -0.88575196 -1.985577 4.562199 3.8116195 5.654771 2.8956409 -2.1483023 1.3352764 -1.2369001 -2.9776585 -0.5625045 1.7506537 -2.925107 4.287235 -0.75605303 -0.5557766 -6.736107 -0.81169856 1.0731575 0.9710236 0.8683058 -1.5097184 0.10603024 -6.580065 -0.03178069 -4.60169 -2.1362023 -2.8036397 -1.7870326 2.7884667 0.43465936 1.174618 -4.781972 2.199726 -0.7677485 -1.552555 -3.9601972 -3.8451462 -1.9306538 6.0210733 -3.3697357 3.67008 0.7618717 0.3619641 4.4327316 -0.022821477 -0.7958147 -4.318023 -0.52970827 7.339661 -4.5248704 1.008932 4.902745 1.0180318 0.036979802 4.2327285 1.1924107 -5.047965 -0.25255597 4.1156735 2.922214 -3.5588214 -6.2600856 -2.5277846 3.6275644 -1.745767 -0.045420796 -0.020782651 3.8498979 7.7396903 -2.9275138 -0.22445126 -0.07855485 -4.8723907 1.4909302 8.994203 -5.5193067 -9.676717 1.8756148 -1.7567499 -0.017477095 1.0959257 -1.481041 -0.40123278 -6.961571 0.6687902 -1.3437808 -3.0383983 -2.287873 4.256427 -1.469482 6.987005 2.3808281 -2.3566215 -3.7795875 -1.0801849 -2.5506933 4.695587 -0.49554628 3.868985 -3.6095634 2.6649816 -1.9300737 -5.7450037 -0.5929074 8.075627 -0.40176365 -4.0344043 -0.77384037 2.9995058 0.86725265 -6.4520173 1.7824302 -3.4252656 -0.3378039 6.8809195 -3.5903933 -1.1147287 -2.4874952 -5.03466 -2.2374141 3.5464053 0.26936647 -2.2751477 -1.2774905 1.7127173 -9.267234 1.5447235 1.7749348 0.846925 1.9348317 1.1015784 -1.8300879 6.287574 2.492847 -0.98071975 6.3678584 0.70821565 1.8793403 4.390704 1.5277414 -2.541238 2.24104 -1.4900513 -2.9473748 2.2108822 -7.7592926 -4.8529463 -4.859955 -5.481948 0.9794943 5.688574 -1.137169 1.4386004 -2.644741 2.0342321 7.73789 2.4502242 -1.1998758 -3.01753 -0.5782815 -2.708057 0.6181189 2.0629377 -1.126367 0.16681933 -4.309682 -2.6870122 0.035361797 -1.5309019 -1.8112485 2.8359025 0.05428415 -4.966257 2.6257067 1.4403617 4.7866163 3.9115567 -2.0706336 -3.8972516 0.4906122 2.963763 -2.7084167 0.65449864 -5.88521 -1.3584509 -1.4791689 -5.1775074 3.8666995 -5.3206997 -1.2638688 -3.3460531 0.6512606 0.4525536 4.6779537 2.6269436 -1.8862206 1.2925999 6.9094887 8.397623 -3.5074692 2.9559796 5.325846 0.1515705 -0.8673041 -5.4292665 -7.4243994 -3.853544 6.2409935 1.801384 -2.3352578 4.9409738 -1.1637185 3.5890508 -0.5656924 1.2487835 1.8263094 4.627017 -1.8793569 1.9880385 -2.037728 1.1011354 0.28587186 0.49053264 3.0084167	Phenanthrene is a polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.' It has a role as an environmental contaminant and a mouse metabolite. It is an ortho-fused polycyclic arene, an ortho-fused tricyclic hydrocarbon and a member of phenanthrenes.
3082341	0.0015638918 2.4140308 -0.45247167 -0.07711767 -2.6263309 -6.031913 -2.074453 0.2505881 1.4631937 4.7736793 0.5450329 -1.2831471 -0.6019453 2.0959353 3.345831 -0.26504284 2.6662967 -1.2162389 -5.4848757 3.7483883 -2.5538409 -6.043448 -3.1156197 -0.53986686 -1.0978984 0.73390573 -0.27724844 1.9550426 -0.28217497 -3.342954 -1.2181976 -2.0369513 1.0817133 2.9323652 2.6440792 1.218057 -0.43005553 3.9148564 0.008531004 1.0520531 -2.2401361 2.4434872 4.1703954 -1.6744113 -0.015015304 -1.0742896 0.6131915 -0.6169583 -2.6124108 2.8339024 4.086212 -1.7655666 3.2703269 -0.0062307417 2.3769655 3.155406 -1.7341762 1.295336 -0.5393061 -0.28244606 4.102587 -3.1153252 -1.47562 3.5618646 -2.6745067 -0.29969853 0.8678372 3.1947591 -0.69389564 -0.62779415 -0.15353169 2.018595 -4.1591544 0.2739375 0.6502202 -1.3539357 -0.7569556 2.6071758 0.040766805 3.2481866 -1.2589889 -1.4925339 0.4951706 2.3530672 1.7645401 -3.6255481 1.1671375 -0.42150813 2.3163314 -0.58169156 1.0605798 -0.11088371 0.16342151 1.1388701 -0.43421847 1.0294017 -0.07705441 -0.078846425 -3.747952 -1.6034136 0.016873067 -1.6173021 -3.4993896 -0.69637424 3.7602649 -0.12621844 0.40413204 -2.048239 -1.2702881 1.1946361 -1.287195 0.022733215 -0.4340755 0.12352279 4.4341006 -0.87891126 0.9587697 0.3670472 2.283813 1.3299328 0.8645833 -0.13512112 -3.1757567 -0.75537723 2.4236147 -3.373238 3.1546555 2.334529 -2.7728212 2.3516753 1.3639688 2.4742446 -3.8725126 1.5043023 5.7494054 2.3336306 0.5635397 0.34971476 3.650972 3.0143132 -0.010441899 0.032429792 -0.41587925 1.1821077 4.418985 -3.4722557 -2.6205232 1.3798959 -1.3283147 0.7919523 1.8875854 -1.9340725 -4.4520226 1.0740855 -0.7149563 2.4037783 3.9434962 1.6405487 1.6983776 -1.345605 -2.3136132 -0.121154085 -1.172643 -0.35959923 0.7565143 -1.9838196 6.4891796 2.2171779 -5.030665 -1.1128255 0.8090933 2.2358215 2.5668697 -0.20500976 1.7487956 -0.40635863 2.7612138 1.6557105 -1.0953617 1.1094313 -0.03180968 -0.06311482 -4.1499267 -0.9323517 2.2221055 -0.69104517 -5.5098667 1.5564424 -0.21762669 0.3554925 4.141824 0.8868924 -0.1085639 -0.30082366 -0.16101108 0.8149668 4.6066837 0.5265235 1.1269822 0.73212767 -0.99855053 -2.7405236 1.5678205 3.6222217 0.40789947 -0.06237723 2.343361 -1.7970408 2.5857878 2.512689 0.2906025 2.0875778 -0.4458645 -1.8535014 2.090974 0.010159519 -2.4826293 0.48442906 1.4683838 -1.8517052 0.6993177 -1.9634154 -0.96566665 0.7619418 -2.884541 -2.3145394 -1.5090201 1.5277473 0.8110706 0.519158 2.3708162 3.0749283 0.798811 -1.476929 -0.6584016 0.49604276 1.6443806 0.042108 -3.2279353 -3.8098612 -0.73129195 -0.78547907 -2.5540729 1.182344 -1.0137627 -2.9842968 -1.3603961 -1.1580834 -3.5996838 -3.4854603 1.9449722 1.3098321 -0.54491234 2.0167966 1.8065743 1.6481099 1.4959378 -2.0173852 0.6868591 0.3716088 -3.2922273 -0.8449305 -2.3921647 -0.05501485 -1.823709 -2.191243 2.1514065 -1.5876603 0.49894595 -0.40065226 0.660205 0.9681318 -1.4182664 2.3624268 2.5091555 -0.4703643 0.29679045 1.7031183 -0.07151078 -0.35339645 -1.7004818 -0.6900352 0.3144039 1.5586174 1.7655232 -2.2665224 -1.6663128 0.94748294 1.3851781 1.7360824 1.020875 -2.2290146 4.933053 -0.70411766 -1.2139174 -4.007625 1.993223 -1.6641736 1.7792027 2.5132103	(1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid is a cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate. It is an enantiomer of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid.
181610	4.201294 7.9763613 3.1724892 -5.8691173 4.9974456 -7.5125055 -3.3174114 5.6376514 -3.7969491 3.9832745 10.009942 -7.8556995 2.2413542 1.5142422 -0.78141004 -6.1673603 -0.7738708 4.2982426 -14.462397 1.7401227 -6.176496 -6.843402 -0.78484637 -9.136494 -6.4966393 5.767361 -1.1016483 10.838914 -6.716226 -9.9997635 -0.4700998 -6.4918575 -3.2169402 6.11209 8.91817 6.718952 -3.1259665 15.940053 -0.37200865 6.3683925 -5.0589433 -5.126962 -3.0341723 -6.2644677 -12.665118 1.4026645 2.1462307 1.4978156 -0.26169097 3.4869494 10.787287 0.908749 7.491549 3.328714 8.454755 -7.283047 2.0231435 -2.4926617 -4.033533 -5.2881975 -0.4784578 -11.037178 4.3167925 12.289377 3.010596 2.9936745 2.291657 -3.2829351 7.338545 -2.0921216 -0.57563716 2.2709808 -8.392915 6.310524 -1.4455442 2.042923 -8.035437 6.3112316 2.054428 5.32011 -5.5619025 -2.001431 -1.4804144 5.627755 1.2702125 -0.6050597 6.6150975 6.1413603 13.755393 -5.0046425 -0.4564777 4.923568 6.4918866 -1.1444196 -2.981588 2.097553 7.8388224 -1.0962172 7.5534115 5.558152 6.6296806 4.3937707 -3.843303 -1.1163433 -12.556115 2.4437728 1.8221977 -5.0725107 3.6527166 12.939787 -7.33821 0.5889278 -11.314924 -1.4559003 5.1348815 6.3628035 -2.5132687 3.3362741 5.992652 6.4963894 13.171799 0.7808541 -8.8467865 -0.59744215 4.643922 -21.228065 13.6099825 14.959528 2.4999535 10.886764 11.237212 -5.8588576 -7.378345 6.852559 9.526284 1.6578195 4.935734 3.422066 16.768547 3.5346167 -6.4852223 1.143258 -1.4993573 4.4608626 15.000526 -15.999903 -1.3263263 13.7645445 -9.54423 2.312962 5.137636 1.719908 -12.664416 1.425635 -4.995362 5.3492293 6.5919547 13.24389 18.098925 -3.0472543 -11.743351 4.8587203 -8.607895 -8.416767 9.3735895 -3.0135727 8.526609 10.723746 -8.104421 8.503433 9.835309 13.496748 0.19356152 2.9415374 -2.6316516 -1.3934402 19.67421 6.704382 -9.033712 -12.899588 2.014584 2.358472 -6.9341025 -2.7205548 7.580178 3.9249887 -4.7473063 3.462244 3.117485 6.8310404 6.148467 16.69029 -0.20915109 -1.898888 -0.5597224 -1.1496203 2.7564254 7.087091 1.9403102 1.9237909 -9.368195 -2.473364 3.766335 5.132147 4.4181194 -1.9778874 1.1502442 0.407929 2.5180795 5.3458633 -5.650792 -2.460041 2.453658 -7.223575 -2.5887957 2.4569192 -5.0617604 0.8168533 12.973979 -1.652001 -3.692574 6.2846146 -7.0159683 4.5524244 -17.279938 -1.1587845 -6.099786 0.9902286 -3.773661 4.1091433 4.9881587 5.634724 -5.5585313 -8.626719 4.2463727 1.8506168 13.879335 -1.5808964 -7.163379 -0.6281248 0.38315144 0.5749846 4.407648 -4.69172 5.414132 0.5767225 1.5417747 -0.36801594 -1.8541952 5.928973 4.409658 2.930451 0.74036443 -0.75936913 1.849442 -1.1834581 5.59214 -7.4642205 -5.194501 -4.9730983 5.2017746 -6.186316 -0.39382437 -6.9849067 11.21008 -0.10320422 0.21966252 -5.2346973 7.5566144 -4.442908 -4.701714 -1.5763766 6.547761 1.9038453 6.6635075 11.977848 -3.1379833 -7.776071 6.291848 -3.037208 -1.5815555 -2.9064016 -5.4172006 -0.5477359 9.193128 2.9936638 4.7692933 -5.1340313 5.137077 1.9493084 11.828308 4.25248 8.630593 -4.445862 7.153854 -9.89654 -1.4879441 3.9473767 4.9040613 7.336257	1,2-diheptanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 14:0 in which both acyl groups are specified as heptanoyl. It has a role as a detergent. It derives from a heptanoic acid.
5281943	-2.6006355 3.3731973 -2.9641478 -5.83224 -2.462376 -7.7559423 -7.8404465 4.855075 -2.6509035 4.603961 9.343468 -9.00363 2.761586 12.197682 8.38388 -4.513445 6.7304826 -0.31713527 -15.092606 0.64348865 -3.1930087 -5.7919555 -1.1023034 -8.919918 1.0909034 -2.7055218 -0.114816695 12.995136 -4.722566 -4.778217 -2.6476932 -1.1030031 5.009499 2.4258268 3.489916 6.337978 1.7867829 2.9906096 2.2831469 -1.8193306 1.5812477 -0.36603874 -0.79548335 -9.677223 -1.9447132 -0.37219217 8.473579 -3.652068 1.3321173 8.43186 9.083641 -1.914071 6.0630646 7.9978027 0.1429011 0.29602128 -7.3884463 -6.814572 -5.1489825 -3.3295007 0.34274134 -4.617579 -1.19398 5.4607153 -2.6660879 2.5832334 1.5631918 0.94642824 1.6745644 4.845345 5.292614 0.44351828 -6.169018 1.575325 -3.5584533 -2.9790425 -8.653992 10.423992 8.288328 4.4390693 -1.2211089 -3.9749243 -0.11159573 2.075168 0.63923395 -0.9997748 1.1065482 -4.284412 10.322014 -3.5278091 -1.7479272 -6.1564503 3.68448 -0.22860432 1.8426223 0.76322204 2.3938673 0.60732096 -3.961329 -0.9710364 -0.5161633 -7.0859156 -9.46765 -3.8729038 2.983898 3.4705908 0.068849385 -3.913532 4.587149 -0.8946042 -4.9037476 -1.2177839 -7.378271 -2.1027598 5.119571 -6.4881477 -0.4487145 0.33631465 4.9066515 12.205424 6.614622 1.0260503 0.1286685 -1.2883034 8.204919 -11.509956 6.8531003 8.094964 -4.3896646 4.1595798 5.954871 0.9224305 -11.188163 3.5533104 12.880232 4.3087215 -3.6757977 -3.0233083 9.5123625 11.311825 -6.3703785 -2.9998772 -2.3173327 9.087173 12.326846 -14.56979 -1.327231 0.5321204 -11.790275 0.871834 6.664645 -4.6698523 -20.156816 5.5567627 -2.163413 0.34338027 6.478462 5.480568 5.8192806 -10.844604 -7.629438 2.5656223 -2.4726262 -7.609882 10.025404 -3.2013545 10.297689 8.358382 -4.7985773 -3.2601461 1.0414224 5.9807897 5.6821685 0.014266923 -0.67211413 -2.8582418 9.464135 4.104706 -7.012713 0.026356846 5.912022 -2.0339584 -11.508529 -3.5191722 6.8013763 -0.3823493 -8.892695 4.2813387 -0.49670023 1.7368892 5.9979353 3.585308 1.7435708 -1.5919276 -5.939878 -0.68979245 6.3856015 -1.1511031 -1.2658219 0.47243828 1.3561659 -8.9381 2.9061024 4.8999543 -2.1001024 -1.0394951 1.4670334 -4.939364 5.9554667 1.841914 -5.18437 8.573773 1.1434196 -3.107964 5.917396 0.88295287 0.66251206 4.1704655 1.1874897 -4.434825 1.3184379 -4.3484554 -7.978369 -1.1724521 -10.7880125 2.3756788 6.598484 -2.7315464 2.2474272 -4.250157 4.007861 9.511038 1.7211522 -4.363588 -2.4832685 -0.47905844 -1.4833481 -1.9088317 -1.9802612 -5.7772 -0.06914587 -4.718713 -5.795341 -1.9769926 -0.1956598 -0.4331184 4.387734 -0.23255283 -5.2645497 5.3030972 2.1694288 5.9518843 4.444321 0.18512066 -3.162888 -2.4331255 5.67838 -7.5223737 0.3470792 -8.335788 -0.92761683 -8.858531 -7.727876 5.0020323 -8.261772 3.2769132 -0.11711777 3.0388374 2.8620706 5.306019 2.5534558 -4.296763 2.122229 12.972829 8.964251 -0.016759917 4.0058494 7.13489 3.3309283 -1.5549505 -13.496095 -2.0147088 -8.127107 5.715741 7.1814747 -4.569071 3.305138 -0.42775613 11.52075 4.6142597 4.2354784 2.916697 8.326932 -0.6880698 2.311753 -5.636565 2.8032584 0.24570665 2.256858 4.1490073	6-geranylchrysin is a dihydroxyflavone that is chrysin substituted by a geranyl group at position 6. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.
23615494	5.5253453 10.525228 2.1946173 -7.981912 -2.9084024 -7.9608183 -6.3309894 4.5457754 -8.767061 7.2135725 9.800716 -7.3112288 3.1679845 3.1749465 1.653218 -5.7253423 4.4957438 4.4142375 -14.073456 4.709478 -5.326859 -6.3921056 -3.0892618 -10.780898 -6.9803324 6.254676 6.9451647 12.182582 -6.021537 -7.40431 -1.2279071 -5.056922 -3.699459 5.735352 13.971272 7.483531 -0.36370265 7.208744 -1.7829955 5.474443 0.54957056 -6.877568 0.21830173 0.881612 -8.371295 4.639182 -1.2670852 2.032534 -3.2085345 2.7513475 7.569396 5.475186 5.469488 5.2552786 1.3082124 -4.5027084 -1.3724604 1.3927218 1.9327023 -5.319865 0.61998296 -8.184625 -0.17666242 8.591708 2.649573 0.27905047 3.339802 -0.75908524 4.2397747 -8.510333 6.44945 0.41290525 -6.641683 1.2818025 -3.64696 2.1476912 -5.7037106 7.4508643 2.7849598 3.9522023 -5.3868113 -0.59359694 1.8315146 8.416192 1.7147593 -2.5125835 -2.2425437 0.33750787 10.236069 -4.5052934 2.90164 2.6316712 6.5039597 -1.981088 -1.5542629 2.278778 -1.491193 0.22449279 -1.4938354 3.5167615 5.766064 0.77510977 -6.9427586 -3.9291945 -5.259103 5.44861 -3.2206388 3.469163 4.4035764 5.5265713 -6.2573967 -0.39567977 -10.855309 -4.7513323 0.3395161 -0.91311 -6.9469585 6.4321146 5.3851624 10.902736 12.65701 0.49045053 0.57439274 2.3812914 6.367423 -15.44794 9.022907 11.720537 -5.254036 6.185303 9.959664 -4.7985783 -4.4177685 1.966801 8.097211 -6.3207254 2.0546236 -0.27357572 13.885621 1.8272803 -2.988562 1.3533717 3.7258606 7.0447054 9.452784 -14.699093 -4.038866 8.037982 -6.495212 -1.0932202 -0.68127894 -2.565823 -9.846898 3.6159103 0.054540545 -0.73591375 0.8931246 9.5298195 13.285706 -1.1735605 -10.814043 7.547163 0.3720997 -6.180501 8.427259 -0.04177729 4.616438 8.810522 -2.5399756 5.5977817 -1.4606266 10.38807 -1.3167452 1.6515263 -3.5624344 2.5629127 12.536769 4.81292 -6.060757 -8.142458 2.9835918 1.2493865 -9.459195 -0.3866281 5.533067 3.6819198 -4.63016 -1.6834147 4.066388 7.2665315 4.5605807 12.500028 0.5497152 -3.1689167 3.0357933 6.778369 6.554652 3.111438 5.862565 1.2167414 0.5437118 1.7983447 2.1373098 0.697538 3.4786162 -5.0437646 1.1349071 -5.328577 5.431623 -2.0189884 -0.34153932 2.5823143 5.9864726 -7.6592956 3.381507 -3.960526 -1.2746549 -5.603597 6.485935 -3.8648524 -2.0856369 7.2524943 -4.0360956 4.801977 -14.581462 2.7656689 -7.195403 1.3183537 -3.6770284 6.658966 2.6563478 2.3591185 0.19120951 -3.4510396 4.024741 -4.3143897 6.3459873 -4.2454333 -6.242685 -7.872978 -3.3564277 -2.8348823 1.4342737 -6.356768 3.668595 6.2642612 -4.2522826 -0.4800151 -4.7972226 8.438967 8.465122 2.3151815 0.71669734 3.911093 2.0891824 -6.322262 9.864886 -2.6417549 -8.528147 -4.5947866 5.002157 -6.657181 -2.5752974 -3.8888824 2.6840036 4.607866 9.515008 -2.4882488 8.295605 -3.067742 -4.095527 -1.681942 0.5505185 2.026231 2.4415479 11.974265 0.36006054 1.4405519 5.390664 -4.5002165 -8.100486 5.4575944 -4.246748 1.7080002 9.002606 4.1611834 -0.25902605 -1.0208336 8.411794 7.1297617 6.7438564 2.8619454 4.7821555 -2.1124997 0.75659597 -2.827209 0.87560666 2.5864003 4.8939424 2.4090357	20-hydroxy-leukotriene B4(1-) is conjugate base of 20-hydroxy-leukotriene B4 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 20-hydroxy-leukotriene B4.
76839	1.1019117 3.2037623 0.4510266 -0.31812286 0.89005935 -2.0162435 0.60100377 2.2149963 -0.8730919 2.020255 2.9273632 -2.8174407 0.108356 1.0020216 -0.5670359 -0.83193827 0.43754828 0.34962454 -4.0768843 1.9044082 -2.7412083 -2.447643 -2.0279858 -1.9677548 -1.9504197 1.2949084 -0.5416966 1.9106624 -1.4018581 -1.5235745 -0.52751553 -0.22289199 0.5659194 1.8383162 2.4490485 1.5608087 -0.00022612512 2.884401 -0.26778993 1.0027571 -1.7902055 -0.79378647 -1.015694 -1.1369326 -3.3426003 1.240759 1.3466188 -0.39834392 -0.04733102 0.19479114 2.5129557 0.09218515 1.1175749 1.7825978 2.1439376 -1.3552701 0.68047655 -0.8122223 -1.68244 -1.7080238 -0.067096494 -2.660302 2.4078884 4.2988625 0.8569541 0.98814034 -0.44545573 -0.40474826 1.3154439 0.15467149 0.03400816 0.5474483 -3.6971045 1.5179704 0.41034466 0.1899591 -1.1469395 1.6196846 0.15853627 0.024912238 -0.80953443 -0.96441007 -0.46345794 0.8748594 -0.77768946 -0.61774033 2.5572238 0.97446936 3.0635405 -0.9977944 -0.07303582 0.8549509 1.2903327 -0.33635202 -0.88811857 0.5233691 2.6393554 -0.7294298 2.6794522 0.70949423 2.4177911 2.1102617 -2.4017494 -0.39983863 -1.9812495 0.021158442 0.8104383 0.65600103 1.2361652 3.2350073 -2.4906423 -0.5168973 -1.3399092 -0.2310999 1.0902584 -0.2156111 -0.4296465 -0.015441716 1.5262618 1.4029915 2.8907447 0.92357683 -4.4915066 -0.17392673 0.4467684 -2.6708136 2.9769306 2.7506084 0.16165909 2.5890317 2.767483 0.14800362 -2.739846 2.1405382 3.5778162 -0.2975934 2.8488898 0.4608365 4.4557033 1.2595985 -0.8203206 0.64845645 -0.4698031 1.6508112 3.6967363 -4.03279 -1.1302364 4.1143045 -2.6346915 1.7905421 2.070272 0.45518702 -4.101771 0.28459597 -1.2143443 1.6232083 3.3677225 3.3884525 3.5993228 -0.98882776 -2.1989894 0.7532953 -3.658327 -1.2213919 1.5926106 -1.4555099 3.8991513 1.5370435 -2.2186623 0.55750376 1.8349378 3.224102 1.3473147 -0.10730003 -0.88388157 -0.59969807 5.09796 1.6541682 -0.6622059 -1.610358 -0.5732188 -0.15900159 -1.7178895 -0.09407933 2.8277147 0.64911795 0.61047816 -0.49066836 0.9768306 0.06702593 1.4331467 4.196774 0.71075153 -1.0278993 -0.702055 1.4849602 1.4283681 0.5823219 -0.96248037 -0.17735569 -2.4805675 -1.5302984 2.4096856 2.0595543 1.0939813 0.27363452 -0.13973194 0.64272434 1.3173652 2.6847262 -0.48999575 0.45660082 0.6850778 -0.9891411 0.16488104 0.084987074 -1.6336862 0.9340732 3.2406452 -0.69175935 -2.2675686 0.08523716 -0.95745045 2.219483 -3.3053632 -1.035791 -1.4155116 -0.052657194 -1.4312187 -0.39878452 0.25183535 1.3133234 -1.414813 -0.21951677 -0.51950777 0.0043096393 2.492413 -0.9084348 -1.1084913 -0.19903944 0.171856 -0.021255411 0.4453407 -0.2978313 2.256402 -0.4573572 -0.22922689 -0.5690627 -0.22990006 0.5714502 1.4573776 0.092170864 0.04019165 0.8627547 0.68484825 -0.034048244 0.65250987 -2.6345022 -1.15296 -0.00996384 0.38971025 -1.1034737 -0.7356577 -1.1075256 2.3303945 -0.24073087 1.699167 -1.8926979 1.6786283 -0.9475143 -0.27201402 0.49046895 1.7238455 -2.0232284 1.9167024 2.4323254 -0.6528218 -2.5711932 1.1534691 -0.080990694 0.48834532 -1.8418955 -2.2208436 -0.38113382 2.2601905 -0.9538994 1.4014243 -1.1084597 0.86077464 0.43469593 1.9451412 -1.2622254 1.6068836 -1.3629886 0.68141025 -2.143122 -0.97860175 1.3166969 1.744868 1.7741038	Butylphosphonic acid is a member of the class of phosphonic acids that is phosphonic acid having a butyl group attached to the phosphorous atom.
46931110	0.67755747 7.9791083 4.683766 -2.2259965 0.40758634 -13.354288 0.047035255 1.7944585 5.9977703 2.918868 3.334818 -4.1949487 -6.1366887 4.3337283 1.7163053 -2.3795128 2.0860815 -2.9827023 -14.964749 6.939819 -6.478077 -8.652821 -7.1434274 -3.9780543 -7.037083 1.9699929 0.46674496 4.164107 -0.5455447 -4.3260217 0.59326285 -2.1968606 0.4559177 5.0802336 11.647732 1.7220148 -2.2131717 7.1733108 0.17276621 -0.09334346 -7.559698 0.28107846 -2.2021413 -1.9986297 -3.6349988 1.5087029 1.4395334 3.5405762 -1.7365263 9.455067 7.5273128 -1.5134774 6.304459 0.63881737 9.247696 -1.6156518 -1.135803 3.6437833 -4.361234 -2.9406424 2.239674 -5.7930865 2.4724388 4.79121 -1.746121 0.66189915 3.341624 1.2133033 1.3314781 -4.1588798 0.114530236 4.6160665 -5.898408 2.294439 -1.1551372 -2.2725031 -9.529771 6.9911003 -0.5175482 1.8434367 -4.4829826 -5.207232 -3.1281393 0.5183918 2.0257788 -0.8944986 7.9863667 4.25153 7.0476685 -2.0153072 -0.8261769 -1.0549164 0.34168494 -0.44203967 -2.1460779 -0.73585224 6.5453324 1.9036317 1.6281489 -0.64202535 7.201245 1.6734687 -7.504527 -1.615428 1.0001435 0.26342976 -0.036731213 1.2605106 2.714236 3.675654 -5.6267757 0.6874815 1.0009581 -1.4414442 9.891727 -3.4453683 -3.9411638 0.6851413 6.594936 4.0955787 8.465323 1.4068649 -11.317653 -1.1963743 3.302042 -11.964916 10.306493 8.040251 -5.4044385 5.810581 1.5964391 2.2833543 -7.052286 8.527245 13.367213 2.2260156 5.381749 -1.3121164 11.520517 6.636413 -4.525964 -0.1449703 2.0053139 3.9498446 14.570227 -6.775773 -3.3901725 12.105753 -8.077095 2.1223676 6.945232 3.0089874 -8.147511 0.41190106 -0.14932594 4.769381 10.427997 8.2908535 12.087203 -2.9288988 -9.712093 1.424931 -5.9838367 -2.5373151 4.021652 -3.1909828 16.060135 3.3083086 -7.3441386 1.8883779 5.8267183 7.802928 4.6987844 -3.0452487 -2.5528145 -0.7091622 10.498653 7.2835674 0.40248057 -2.8898482 -5.4982934 1.3247548 -6.081652 -0.28253657 1.0874748 -1.7070224 3.5730088 -3.7795153 3.090991 0.40026748 4.486269 6.847741 1.2025299 2.6969564 -1.9729574 3.7818332 2.7054358 1.1830935 -0.83254457 0.34936967 -2.6967106 -1.0181342 5.2935023 8.879373 4.367081 0.41725922 -1.6026706 0.79058236 1.8053147 6.365886 0.68991137 -1.9511887 -4.989297 -2.2559562 -4.483364 3.6897693 -1.1731535 1.9606069 7.3847694 -2.8232195 -2.769767 -1.5649036 -1.0771148 6.4872265 -4.5801177 -6.5082946 -5.196748 1.4439048 0.74037147 1.9683647 0.5859773 3.463236 0.3166929 0.705984 -0.52940494 -1.1710203 8.78464 -0.9020593 -7.009209 -3.029076 -0.47770822 -1.6201698 -0.37606955 -3.2685938 8.233599 2.044805 -1.0442984 -2.531415 -0.279641 0.19478679 3.0656228 1.7017003 -2.0747893 1.5177441 4.470491 3.4527628 0.6045063 -9.743106 -3.5556746 2.1074178 -2.6751347 -3.1908967 3.364378 -0.5970537 3.6789331 -2.9682796 3.2740345 1.1625175 5.3078623 -2.8124287 -0.08840676 2.216518 1.8800471 -1.8863719 10.863806 11.373638 0.18168613 -7.740567 3.4712203 3.6198294 2.6431744 -3.521936 -2.00142 -0.88744754 7.495644 -5.369465 -2.2311945 -3.6251297 6.36084 1.7832009 4.703755 -2.0490437 9.750975 -3.1373014 3.1873364 -8.164272 -3.3275588 -0.16132364 5.4353375 4.111254	2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate.
70678568	2.6177466 3.331424 0.50688404 -2.2134979 -3.189167 -3.8902185 -1.7081033 1.6543156 -3.3307338 3.2108238 4.8784 -2.0857425 3.300578 -0.34823978 1.051083 -3.1425776 2.5741007 0.67417854 -5.2270746 2.5574424 -1.0668899 -3.3464305 -0.8881631 -3.9962506 -3.1878107 0.023448288 3.3709757 4.2445045 -2.0908184 -3.848382 -2.4042797 -0.9757933 0.0044153035 2.3999555 4.5481944 3.3177958 1.1820366 1.034152 2.378491 3.2010458 -0.35784113 -0.0057719275 0.32409135 -0.32005113 -1.3925061 2.8740819 0.43832266 -1.1248176 -2.648766 -1.5383226 3.9476104 1.5316807 0.3034079 2.3501909 0.401128 0.5902836 -1.8399963 0.04832469 1.156125 -1.1522338 1.0283213 -0.80764884 -0.7701896 1.779458 -1.8860096 2.2076166 2.1684027 0.98167163 2.2065012 -2.6707573 4.0954065 1.5842066 -3.6618354 -1.0826623 -2.017631 -1.3406916 -4.1255155 1.5038848 1.786561 3.2118723 -2.0037 -1.6569177 -0.47233984 3.346539 1.3958515 -1.99411 -3.8281755 -0.087043956 1.8610072 -0.01232969 0.66611373 0.37205824 1.6579841 1.7223707 -1.6368389 0.29955396 0.75566477 -2.2944472 -2.7911043 -0.20358922 2.4221444 -1.4162601 -2.5009248 -1.8079611 -0.9075308 0.9006941 -1.5764471 -0.27631354 0.9085515 0.94216174 -0.09258878 -0.7724232 -3.606252 -2.2786489 0.05215396 0.12911463 -1.5646056 2.9813998 1.1908948 3.0460603 2.3653219 -2.065759 1.9979963 -0.7306728 1.3815681 -3.910616 3.5835156 3.3304765 -1.5174613 1.4925095 1.7970016 -1.1559387 -3.7438536 1.6881344 2.7818336 -0.7848556 0.45139694 -1.3449876 5.136575 1.9075667 0.631653 0.6739036 0.3794495 2.3199499 3.522192 -5.707559 -2.53435 2.678952 0.19086245 -0.95925295 -0.9963267 -1.101319 -2.4988492 0.52278954 2.269307 -0.8188459 0.57605547 1.7282041 2.9155843 -0.8026584 -4.0886984 2.9414942 1.3658578 -0.7695887 2.026016 -2.3280644 3.2982726 4.4199796 -2.277248 0.30870533 -0.9892824 3.2241156 0.7295248 1.6339072 -0.45049095 0.9787512 4.0447054 1.6844232 -0.025439337 -0.9729924 2.6907706 -1.3871824 -4.6998057 -0.9597964 0.43033308 0.6485289 -4.643687 0.27388203 -0.48048177 0.52069867 2.863328 3.6509073 2.7077205 -1.2349355 0.7880446 2.3630292 5.338712 -0.41205728 2.1459968 0.61557716 -0.77746093 0.3843893 0.4125886 1.4013809 -0.849914 -1.6124208 2.091801 -2.2063687 3.022251 -0.17197937 0.0905482 2.3351424 2.8559127 -1.4301947 4.593673 -2.2206185 -0.6014343 -2.7305408 2.4339504 0.57686645 0.32082555 3.6425767 -3.0467558 1.7676059 -3.6591053 1.9493012 -1.1163825 0.75167966 -0.5594815 1.3082299 1.3885992 2.7685707 0.07695025 -0.81420386 0.49306744 -1.4935031 -0.42135814 -2.417007 -2.1794136 -3.3393712 -0.94154066 -0.782099 -1.2683351 -0.98225856 -0.57518065 0.24209915 -1.1611121 1.164944 -2.4133499 1.3659664 2.6135144 1.1805675 0.079565614 0.9235811 -0.3883497 -1.5947403 3.1228886 -0.23618138 -0.7189962 -2.5989363 1.0741919 -3.335952 -1.4484608 -1.5644807 -1.6404455 1.4629369 4.2345157 0.26219413 2.0539083 -1.041368 -1.5895281 0.27874592 1.8395773 2.5975084 -0.563454 1.3863358 -0.02161406 1.7307025 -0.32125583 -0.9093752 -3.8092487 3.0242682 -1.0100703 0.47867033 0.7322451 0.53394854 0.5930636 0.64785975 1.3148502 2.4793944 3.331872 -0.16285041 -0.27490816 -0.38908657 -0.022722095 -0.01768677 0.14136368 1.1191307 2.9027648 1.2479179	2-hydroxy-6-oxohexa-2,4-dienoate is the conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxohexa-2,4-dienoic acid.
21133358	-0.8243499 0.72166246 0.97121376 -2.5105717 1.2065771 -1.8468717 -0.44958198 1.767 -0.671242 2.2366018 2.6693351 -1.3225495 0.4931554 -2.1809227 0.0125697255 -1.9902667 -1.0357039 -0.31573057 -2.3810112 0.37212524 -2.4940927 -2.4033089 -2.5416877 -3.4962656 -0.31511262 1.7931778 1.9299636 1.6414499 -1.1358818 -2.182316 0.038490094 -2.4657938 -0.25909182 1.7902051 1.4585782 1.9547775 -0.3847511 3.3389864 0.88126147 1.9062496 -0.8625246 -2.2272255 -0.8175395 -0.6185807 -2.3674273 0.40838265 0.4137581 1.2959266 -0.9913463 3.1424153 2.737044 -0.082580194 2.3511658 1.7933594 2.2303689 -1.9033422 1.5684706 0.45033416 -0.22392699 -0.8522669 0.8361485 -0.76213306 1.8895903 1.3347133 -0.61871326 0.7923056 0.85974526 -0.5286784 0.6135001 0.0857237 0.13230605 0.8140126 -2.4695425 0.54247624 -0.95906544 -0.1694757 -2.1708822 0.29696462 0.65391004 1.2686977 -2.941006 -1.9430829 -0.9191989 1.8894949 1.3780291 -1.3886824 1.371124 1.1241242 2.3907106 0.4428687 -0.13581838 1.8864479 0.53438413 1.5443459 -1.2028828 -0.63775325 1.1182815 -0.16691253 0.25748056 0.08057511 1.2706331 1.2920763 -1.4143494 -0.7644502 -0.75501186 0.023140676 -0.18618307 -0.980529 1.03109 2.5998294 -2.4542549 -0.5301666 -2.1947684 0.5814454 2.320491 -0.97260725 0.19789416 0.763657 0.7336634 2.2381334 2.5436285 0.2918378 -1.9290442 -0.7459073 0.75348794 -3.719887 3.1008954 2.2484994 0.10357796 2.458158 2.5427964 0.36021256 -2.1055636 2.3651125 1.4487187 -0.3293934 0.31115595 0.08908534 5.719447 1.3821179 -0.9154978 -0.66952235 0.827956 2.9853094 2.813069 -4.008658 -0.029170558 3.2888842 -2.9458058 0.56070924 0.6721762 0.96554965 -2.0751512 0.91452384 -0.03043054 -0.04905383 3.3963058 2.0886981 3.9470248 -0.79111373 -3.5416183 0.039935164 -1.7870363 -2.153495 2.4245555 -1.5469072 1.76182 2.2671146 -3.7111557 2.095233 1.099454 2.4866786 0.23166317 -0.01551567 0.22956802 -1.3520151 4.208271 3.035109 -2.8999085 -4.150513 1.4460955 0.29272947 -1.0515764 0.9382091 1.3536335 0.7938716 -0.90486 0.23363113 1.3745779 1.5709033 1.871404 3.6522913 -0.7422816 0.015706284 -1.7181878 0.7209575 0.34745085 1.5690597 1.7896675 0.6391645 -2.667052 -0.82003784 1.0507631 2.40351 -1.1534432 -1.2159439 0.994611 0.9603646 0.28619006 1.5862749 -1.0115074 0.04735267 0.6716182 -2.0842426 -0.025375936 0.64232856 -2.0810385 -0.3537176 1.7032315 0.07371618 0.34914684 3.0533493 -1.6859953 1.7072073 -2.5538917 0.19997454 -1.0676284 1.3514478 -1.6935064 1.7119958 -1.5142341 0.7966763 -2.3664994 -1.3831015 1.3625085 0.61008406 1.9480617 -0.080430046 -0.4198217 1.0391495 1.8505913 1.5533843 0.7954441 -1.1184357 0.8490354 -0.7817501 -0.18969221 -0.19257143 -1.8663937 1.8914528 2.5273013 0.27175137 0.6935487 0.91700673 -0.61340255 -0.9360683 1.45029 -3.085442 0.4696671 -0.70784014 0.90333635 -1.8330812 -0.4303925 -1.1716874 0.899205 0.27974218 0.9470415 1.1792259 3.3935838 -0.74823576 -1.3527597 0.43987957 1.612376 1.3295301 2.085527 -0.48896527 -0.48859698 -0.6726699 0.42351115 0.20670229 -1.3266829 0.07412332 -0.97423744 -0.3087439 3.3498006 -0.7353871 -0.054984163 0.70250106 2.18582 0.21658836 3.9301834 -0.46761715 1.6838126 -0.5754637 0.25659686 -3.8259585 0.3074144 0.08449214 2.2329562 0.98601717	N-monoacetylalkane-alpha,omega-diamine(1+) is an organic cation obtained by protonation of the free amino group of any N-monoacetylalkane-alpha,omega-diamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-monoacetylalkane-alpha,omega-diamine.
21145142	0.838214 5.9690814 -0.091010705 -0.63956773 -1.2947289 -7.0881095 0.54827356 3.095389 0.36278826 2.419424 2.403749 -3.0648386 0.23856026 -0.16346571 -0.569299 -1.0122983 1.2974081 0.15235671 -7.5068736 4.2249465 -3.6856546 -5.3235765 -3.194543 -3.5646157 -4.0403075 0.8257319 1.4715445 3.0263875 -2.251728 -3.1109889 -1.299804 -0.75950086 0.62552327 3.2483344 3.5045214 3.2280834 0.4477085 3.412258 -0.20216729 2.354115 -2.746293 1.7129402 -1.4860835 -2.0703526 -4.5742736 1.3092123 1.2963588 0.36398458 -1.7845583 1.4481807 4.8397417 0.96103215 1.5802926 2.7047746 4.138398 -0.15970686 -0.03377928 0.28266865 -1.6129009 -2.6648083 0.46714342 -3.4702783 3.4951985 4.862669 -2.453137 1.9486309 2.2162511 -0.07274288 2.2533813 1.5034916 1.5648931 4.094597 -5.014975 1.2707597 -0.78329843 -0.44130176 -4.3383946 1.3169224 0.99074996 2.8436093 -1.7845927 -2.9619792 -0.67826235 0.99020994 0.43747267 -2.3858635 2.391091 2.3877192 3.8244658 -0.5141967 -0.7413442 -0.9717414 1.071135 1.4255797 -1.3376757 1.6677272 3.8049207 -2.1759555 -0.2349757 -0.24206793 3.8883753 1.5442078 -4.1440873 -3.255209 -1.0066003 -2.2044692 -1.796673 0.7913348 0.95539236 3.050845 -1.7570741 -2.5878742 -2.6341448 0.4213692 2.5084374 -0.6839369 -0.48745817 1.4085692 1.8970709 2.4028323 2.2842362 0.7278214 -6.209501 -0.686109 0.97277313 -2.6461375 5.4301248 5.4443893 -1.3266766 2.730653 3.3470418 1.7596958 -4.9655814 3.692074 6.51326 -0.13976501 1.8664216 -0.30406415 7.6568394 1.8387967 -0.6929647 -0.35902575 -1.2029393 3.5609066 6.714494 -6.736529 -1.3367 4.734124 -2.7513008 1.9405426 2.7822354 0.18514748 -5.742841 0.0834964 0.7597256 2.435362 6.3058295 4.536202 5.07581 -1.7382423 -4.9687815 1.1263275 -3.27972 -1.7133017 1.047746 -2.8677955 7.8717356 1.5338855 -4.0820475 -0.10432995 1.3341166 4.624001 3.3250809 -1.1281395 -1.2680206 -0.98976445 7.436871 4.2298346 -0.540309 -3.1771088 0.51994705 -1.5214142 -4.475533 0.8695345 3.1516075 0.979884 -0.38243017 -0.48718646 1.443999 0.4016287 3.2805445 4.6893964 2.683561 -2.221308 -0.8576296 2.2505686 3.6194046 0.90482885 -1.8707606 -1.3940928 -4.374531 -0.91372454 3.3215356 3.13728 1.1587776 0.34880194 0.8489821 1.0981702 3.149802 3.9028873 2.4384406 -0.08164284 -0.30738962 -0.460924 1.5687969 1.0534772 -3.1826398 0.7735892 5.817425 -0.4786369 -2.3910809 0.98949844 -1.7289395 3.3831286 -4.4659743 -1.4898813 -2.1620388 2.984168 -1.9750772 1.4188497 1.1013763 3.1981294 -2.6158743 0.07231383 0.050938107 -1.0812198 2.792892 -1.4765704 -3.1369534 -1.8686491 0.4364677 0.9922184 0.104713954 -1.1089971 3.6954029 -2.1077368 -2.3759527 -0.89688104 -0.5293914 0.22003843 3.1090057 0.9401598 -0.6335667 1.4682946 -0.7005101 0.25952712 1.0791441 -4.0850334 0.009709468 0.8589641 -0.05082891 -3.1823866 -0.04683408 -1.5594093 1.1435586 -0.54996186 2.8032284 -0.77946717 1.7554126 -3.65781 -0.05867511 1.8257356 1.3155884 -1.5092775 4.3740835 3.570582 -2.1977262 -4.4845085 -0.48799235 0.43249315 0.29004705 -0.9767688 -1.1727934 -0.3632916 2.5314417 -2.9754543 1.022112 0.041274257 2.0744398 -0.16979659 3.7284906 -3.0939624 2.7547262 -3.0299768 -0.23627652 -2.7532067 -1.5837854 0.81094396 4.3537183 2.7212095	(R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid is a 2-oxo monocarboxylic acid that is 2-oxobutanoic acid which is substituted by a phosphonooxy group at position 4 and a hydroxy group at the 3-pro-R position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid, a carboxyalkyl phosphate, an oxoalkyl phosphate, a hydroxyalkyl phosphate and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate.
20839325	2.3158953 6.8491964 0.60643023 -5.9655247 -2.6842585 -5.3270364 -4.961519 1.6105841 -8.556378 6.393942 10.272438 -6.8919272 3.8022134 1.6874127 1.3407471 -3.0106666 4.4377174 4.943872 -11.157947 2.4318643 -1.1646304 -2.1774676 0.06656587 -9.365167 -4.9968424 4.9389772 2.1021848 11.357317 -4.8531036 -5.919878 -0.008924365 -5.140398 -3.353259 4.964598 12.535821 7.913787 -0.878617 9.053701 -1.1810262 5.8777957 1.6755575 -8.611648 -2.2435608 -1.9079024 -8.829655 2.90032 -0.10929431 2.095454 -2.8317447 4.942694 7.7709756 5.4385934 7.124468 6.035017 2.516139 -5.116299 -0.78977907 1.3120047 1.1427515 -4.829731 0.28925756 -10.191747 0.120580375 12.384412 2.0688813 1.1734271 2.8839726 -0.016467124 4.185459 -8.847079 4.4565744 -0.28387898 -4.6352973 1.7375073 -1.7179604 2.6760902 -3.2272432 8.188835 4.6736836 3.2848883 -4.573312 0.5052669 2.4691427 10.271629 2.3858023 -2.1733785 -1.2169268 0.41323525 10.86635 -7.9576597 0.9950819 2.3793392 7.8633747 -2.4655871 -1.9390037 -0.25889224 -1.1820202 0.7725369 0.8755264 3.9914813 4.084743 0.91303676 -5.880468 -2.3722417 -6.820828 5.1878757 -2.0774727 1.8402153 4.216056 6.5531416 -4.76071 0.5227169 -10.915002 -4.4460244 -1.5503958 1.3944616 -7.028473 7.660795 5.6679716 9.450666 12.206997 1.4408734 2.7032204 1.1932423 7.5382047 -16.936613 8.642737 13.262283 -6.1761684 8.856025 10.094123 -7.189411 -4.567123 1.6689973 7.6900206 -4.779898 2.396014 0.42629734 12.406372 3.3640523 -3.629492 0.23311499 2.5227003 5.059542 8.457189 -15.558264 -4.1309056 8.960422 -7.8880444 -0.82412803 -1.0542195 -2.9313955 -10.845564 3.2409883 -1.7216084 1.6268901 0.96870697 8.516539 13.366803 -3.1598973 -10.642367 5.6541276 -0.87200177 -5.522153 8.130143 0.7599865 3.1340127 9.474068 -2.976375 5.2893744 -0.13690612 6.9031734 -0.17253745 3.026539 -0.79625595 1.6851526 11.676025 3.4252036 -7.752147 -6.0800357 0.7737911 1.6057355 -4.9297733 0.49614936 7.7363806 3.1784463 -4.1528482 -1.1432662 4.619228 7.463043 2.6081924 10.840011 0.65736854 -2.69014 2.5123966 5.2800536 6.382736 4.5840487 5.885291 2.2600553 -1.1349443 2.5580604 2.5154655 0.6083358 3.2478557 -5.5194793 1.0933944 -4.44076 3.3348756 -2.166531 -2.650612 2.869677 5.712925 -9.15545 4.0723133 -3.9656534 0.22970918 -6.057962 6.751447 -4.3782406 -4.0265365 9.408917 -5.824375 4.2959037 -16.076288 4.740881 -7.5407786 -0.30724978 -4.983745 5.868011 5.0249553 1.9583127 -1.7409093 -5.2115316 3.2291994 -0.44077733 9.618252 -2.4593387 -7.6686015 -6.004813 -3.1778326 -0.70810384 1.5752728 -1.839481 0.8722122 3.9083986 -2.7421455 -0.024831887 -4.703812 11.015509 9.0954685 1.235811 -1.5081397 2.8989723 3.540751 -5.4020143 10.027824 -3.1036842 -7.9312563 -4.468178 4.2639537 -5.1364536 -3.6037068 -3.115746 2.0429602 2.734295 7.342868 -4.326377 7.9951143 -3.2702956 -4.8047276 -1.9713944 -0.51763815 2.6477757 -0.4345646 12.402627 -0.9524138 1.4599229 6.3117003 -5.299818 -7.819832 6.1942472 -2.688488 1.7636296 7.4526772 6.8052917 0.22659427 -3.9543862 7.261716 7.1972466 5.102007 1.1417762 5.599825 -2.2210996 3.027587 -2.7443411 2.5825412 1.023082 1.5570831 2.1760523	19-HETE is a HETE that consists of arachidonic acid bearing a hydroxy substituent at position 19. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid. It is a conjugate acid of a 19-HETE(1-).
6101544	0.5951063 3.9404383 3.5052636 -3.105646 -1.3759862 -5.1018443 0.37991822 1.8205428 0.549315 1.7914598 4.8937006 -2.3647978 -2.4282978 0.72859323 -0.19974753 -1.945132 -0.94127876 -0.06259143 -6.112456 2.6228986 -4.883974 -3.292633 -3.0943182 -1.674933 -2.85364 1.0736749 -0.32664433 1.6475604 -0.770983 -2.418538 -0.26114 -2.7363994 -0.71149766 1.4218556 4.7996793 2.4765806 -0.59045506 3.2841241 -0.5788859 1.3359549 -3.301343 -1.5910896 -1.7874407 -2.3513565 -2.0547569 1.9895018 1.6977192 1.354702 -2.6835632 1.753742 5.4401774 -0.6036861 2.79234 1.0167521 3.4981592 -1.0435966 0.81345755 0.6002842 -3.3754153 -1.9978641 1.5693269 -2.5442252 2.4321313 2.130006 0.2336084 1.4036552 2.3287048 0.17662942 1.1825839 -1.0658047 -0.27653736 2.5834305 -3.6744711 0.17874187 -2.0739138 -0.37937614 -3.2488923 1.948719 0.53457206 0.7214926 -1.8656564 -3.1402407 -1.8246206 -0.39825892 0.59587693 -0.9820054 3.6583679 4.142189 4.5267305 0.85832024 -0.23334265 -1.4269116 -0.7509177 -1.0740036 -1.3809353 2.4283624 3.666769 0.7767848 1.3771936 0.06724012 4.0585995 0.954291 -2.6748967 -1.9749696 -2.9026282 -2.097945 -0.95807457 1.5131027 2.4516811 2.6000853 -4.050427 -1.3189683 -0.31849873 -0.937456 4.0312257 0.7852169 -2.1667354 -1.7081065 1.7836716 1.0102763 5.0541444 -0.24706279 -6.801238 -0.23280254 0.46860445 -4.0094447 4.348647 5.0616937 -0.41328123 2.0550458 1.3196458 0.9740281 -2.8004448 2.269901 4.4773865 0.37124804 3.4169333 -0.5277126 6.4425898 0.7363746 -2.048852 -0.13391721 0.92013997 2.8256273 6.3084903 -4.4082193 -0.77112997 5.947034 -1.6040882 0.8941917 2.5541222 1.4647512 -5.336023 -1.3420292 0.32651678 1.8728484 4.61437 3.5549827 4.1120043 -0.41329753 -2.1789756 0.7010062 -3.0175395 -1.7948495 1.7891091 -2.6770213 5.7051063 0.36528647 -3.9761965 2.3495312 3.280658 3.2542965 1.3926256 -1.9013835 -0.9582981 -0.832026 6.1675863 3.613514 1.1076899 -2.8168926 -1.7136159 -0.011990175 -2.8904145 -0.036434025 -0.3728075 -0.48304254 1.3491092 0.44311756 2.7924025 0.45084417 2.0142725 5.5758715 0.67961484 0.75132185 -2.5282786 1.1079295 3.2321262 0.26324835 -1.4395734 -0.3592216 -2.7230556 -0.929026 3.7071488 5.133105 1.9410857 0.14913023 -0.27252072 0.85240173 2.3427334 3.8500607 -1.0556307 -0.035175994 -1.4983125 -0.28371483 -1.2507071 0.03618121 -0.8315229 2.0303338 5.2116117 0.30370334 -0.8603989 -1.4633745 -0.82703215 4.2242346 -3.2637093 -3.1951852 -0.6442805 0.83905244 -1.01542 0.12440254 0.56721 2.8932312 -1.0539459 0.6163266 0.77400535 -2.0566094 3.5295398 -0.9162171 -2.2195656 -0.9006621 1.8284324 -1.1074471 -0.40507793 -2.2508512 5.427419 1.0918688 -1.4438295 0.7798691 -0.05007596 1.036757 2.0501513 1.0685277 0.70108217 0.3711509 1.2791544 -1.2288101 0.35290664 -3.787945 0.28529322 1.4841512 0.0933749 -1.180661 3.1203437 0.29825884 2.4970384 -1.107682 0.374064 0.09209186 2.6238956 -2.0011568 0.8983581 1.8786784 2.1089647 -0.517339 5.5510287 5.0287943 1.6800292 -4.065457 0.33158335 1.2344064 1.9341805 -2.3375585 -3.1002622 -1.0316896 4.795145 -2.251021 -0.22652924 -1.2537096 1.5876613 0.59211683 4.6807914 -0.3915969 3.72609 -3.3770945 0.7263308 -3.7790616 -3.1793864 1.6496671 4.284365 1.7486144	Sodium glycerol 2-phosphate is an organic sodium salt that is the disodium salt of glycerol 2-phosphate. It contains a glycerol 2-phosphate(2-).
121596214	2.0392146 3.7233772 -2.084193 -4.9497995 -1.7127755 -3.9099784 -5.4466004 1.7108723 -2.4603364 5.7475114 5.1407375 -6.9107633 1.838067 11.14882 4.3399796 0.04787503 6.6962676 -1.6378593 -8.634268 5.108609 -5.852611 -7.4221644 -3.2860491 -7.354291 -1.8168285 0.988314 1.676856 10.918944 -1.6652653 -2.781801 0.44892663 -1.6207087 0.009769052 4.1774664 4.689869 1.9025661 0.55438733 4.684098 -1.3266097 0.31814772 -2.9939718 -0.6330094 4.1481404 -3.974696 0.49126175 -3.0234096 4.2257915 -3.2510953 1.3547525 8.55339 6.368428 -1.4894234 3.8459554 2.9995327 2.5798888 2.360305 -2.2942948 0.5317995 -1.6594791 -0.9673838 -1.1705512 -5.925887 -0.9769565 7.0781527 1.0319306 0.13969728 0.94359195 0.6906639 1.0047365 1.6003885 2.582758 1.9254477 -4.0034084 -0.6361809 -1.1652652 -3.9089613 -5.4011016 8.577743 7.2249837 4.887226 -3.4452536 -1.6526893 1.5883393 3.4012368 2.978047 -3.7592585 3.2493076 -2.5553646 12.605284 -4.0415597 0.2844535 -0.5240486 -0.5721918 0.8257692 -0.2812661 2.3298748 0.52820235 1.0006679 -3.3774288 0.017195784 4.7821836 -7.005774 -8.748824 -2.0466871 3.567553 1.450036 -3.5644999 -2.596836 0.003578499 2.3742743 -4.3818283 -1.1649778 -2.9914503 0.14679044 4.4399176 -5.4853697 0.72872794 0.49222592 5.330575 6.406621 4.3724847 1.9051726 -3.4876618 -2.5430212 5.834437 -9.148667 6.347256 5.8736005 -3.9271235 3.7667558 6.1157722 1.5433446 -11.262395 2.0835714 10.013841 3.6821332 -0.1054596 0.63112277 9.611987 5.8992844 -6.350885 -1.6802595 -2.5577693 5.536718 7.249118 -10.583302 -0.946781 2.1011953 -7.958033 3.1485398 1.237556 -2.4414382 -12.1197405 4.145754 -0.07396636 -0.33821005 6.3079762 5.794404 2.877945 -4.9525094 -6.04564 2.0156205 -2.5722246 -6.094333 2.0764077 -2.5712714 7.680017 3.2507687 -3.2449293 -0.9177798 -1.3400604 4.866398 3.8819969 0.6140307 -0.92068577 -2.3968754 5.3795495 5.7801986 -3.5970356 -0.7695517 4.497368 1.7336723 -6.909885 -1.7788785 6.0886827 -2.262464 -6.9150887 2.6461997 1.6815606 4.547475 4.7185135 4.986609 0.86523753 -1.2149892 -3.4806802 0.01762861 3.1505144 -0.70319337 1.2597152 1.0464458 1.6046392 -5.564048 3.106595 3.410161 -1.1876597 -1.4823232 0.37218636 -2.0928946 3.4240408 4.5745015 -0.53957605 4.306918 -0.41158846 -2.4334817 1.0843694 1.729173 -2.865973 -0.39060605 1.8335739 -3.9704626 1.2287234 -1.9010938 -3.9136727 2.7807012 -8.852033 -1.9443308 0.91539836 -0.14625958 -2.112558 -0.98100966 2.8119214 4.8908734 3.9316313 -5.778271 1.6148459 1.457739 1.5384502 0.31629482 -0.9026988 -4.064648 -0.7481761 -2.7874153 -1.5739288 -0.74544 1.2417386 -1.2413161 0.7068625 0.26595095 -2.8467503 -0.18074405 1.5714397 6.253213 1.0621608 3.2779856 -1.0573298 0.19983584 5.52491 -6.0858436 0.8301507 -1.9930682 -1.7651608 -2.6670458 -5.2509093 -1.80087 -7.0381207 0.8450861 1.2651877 -0.9383541 3.2279994 2.4245665 -0.6851582 -2.6640697 -2.0439227 7.279988 6.3285723 -4.526528 1.375479 3.126159 2.1286502 -2.6732936 -10.26358 -3.2864583 -3.6518974 4.099126 5.641886 -6.153154 -1.3960325 -1.2199025 6.114244 2.840309 1.4136716 0.23429976 8.714737 -1.2890079 -1.0240178 -9.5497 3.7451754 -1.8252839 0.17187963 5.157839	2''-hydroxycannabidiol is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 2 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes, produced by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.
23652019	1.1907958 4.297933 -0.09956195 -3.7831597 -2.9828577 -5.1871467 -1.3758065 2.8535836 -2.9613798 3.761955 2.244895 -4.7004642 1.9574168 -1.1550543 -1.7145494 -2.4001293 2.3237565 0.33641484 -5.375574 2.788351 -3.356873 -3.8784196 -1.7755678 -6.379122 -3.152545 0.4421041 1.534242 4.6646953 -3.1121035 -4.4971075 -1.5566658 -2.5736747 -0.66053975 4.580241 3.4248803 3.2413754 -1.5214262 5.743575 0.88560116 6.022375 -2.5745604 0.469534 0.62007725 -1.437426 -4.8832254 -0.19905794 -0.7792791 1.2717834 -2.4472914 3.48101 5.0138865 1.2766466 1.3872054 3.7296157 4.047452 -0.040270664 0.7437153 0.010204911 0.08301866 -0.650093 -0.69463164 -4.991422 0.67725277 6.550258 -1.5908377 3.8088267 2.4863336 -0.34958532 3.8665793 1.3301086 2.1994286 3.4978704 -4.6857414 0.94211733 -2.3816042 -2.1021404 -4.863269 2.2244449 0.8738735 3.1924562 -4.9975505 -2.3842347 -0.92959106 3.8178573 2.7061744 -2.6149516 -0.5114126 3.4861867 5.402979 -0.5846595 0.052512854 2.1719222 1.1492103 4.112014 -0.9342099 0.8546989 2.2137344 -2.7209816 -0.23505646 0.4095474 2.9080403 -0.28847468 -4.2616806 -3.1778207 -4.242857 0.035984024 -2.7513425 -0.75910425 -0.7371621 4.717619 -0.867178 -1.6736444 -5.027635 0.20551246 -0.95664763 -0.38151664 0.58778375 2.9846725 2.467329 3.7017577 2.6255708 0.33463344 -2.4302661 -2.4546776 0.8301446 -4.581397 5.487796 5.901376 -0.48130426 1.9754 5.287899 -0.54860073 -5.6066422 4.120661 5.3663616 0.742232 -0.30696222 1.8392786 9.942235 0.26442772 -3.0602925 0.15887713 -1.3807026 3.9409637 6.6737986 -9.273588 -2.0839958 3.3788652 -2.9429512 2.8922691 -0.26059592 -0.6377382 -5.071177 1.8162355 1.6919633 1.0106579 5.833817 5.3840613 6.757365 -1.1382941 -7.8024855 1.8649852 -1.4885085 -4.354059 -0.28018397 -3.1658912 7.1893573 4.931959 -4.93774 2.2861383 0.7671264 3.9085813 0.88327986 1.9217887 -0.7547921 -1.5631392 8.880056 5.3747454 -4.5215178 -5.810074 4.223816 -1.3565079 -5.0896964 1.4998063 4.3106565 1.5884275 -5.002866 0.9245064 2.3159795 2.84998 4.217606 6.503733 2.0304482 -1.999766 -1.2094599 -0.30229098 4.6884956 2.9185889 1.4351963 -0.028891712 -5.888178 -0.9084479 1.5975375 4.2283044 -1.5341609 -2.6689827 2.8640392 0.8411904 3.060687 3.8212774 -0.40750504 0.77020407 1.4265838 -3.2190619 3.8502016 0.1951163 -4.905078 -3.3176332 6.9795356 0.30491328 -1.413596 5.039051 -4.8840804 4.3893366 -10.034804 1.9708898 -2.8204296 4.345782 -3.7981012 2.7034771 1.7216125 2.3532894 -2.8854039 -4.339828 1.7708504 2.1717086 4.952364 -1.2400427 -3.1861346 -1.6748173 0.24577801 1.3266027 0.7284304 -1.1163328 0.41802025 -3.2704604 0.21744317 -0.9041127 -3.2352848 0.5594538 4.7018685 1.3869728 -2.0244799 0.39668542 0.098760165 -0.82539177 4.03325 -2.8530772 -0.096988365 -0.9535503 0.7775838 -4.212681 -0.94522095 -3.721171 0.32338533 0.9058714 2.0477645 -1.1653429 2.9157288 -2.9859369 -2.9526324 0.10114846 3.236119 3.3569834 3.109542 1.4931366 -2.6678157 -1.9629226 0.52504724 -1.8772815 -5.1647434 0.17969596 0.003217943 -0.24377075 2.7050195 -0.062922 1.2674291 -2.280857 2.620424 1.3361659 6.8805947 -0.37212998 4.124693 -1.6583091 0.05592172 -4.7742777 1.5528252 -0.4364816 3.5473714 4.065548	Tensyuic acid F is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(ethoxycarbonyl)propyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, an ethyl ester and a dicarboxylic acid.
146672237	-2.559067 7.731273 -3.6005213 -4.5693746 0.14278474 -9.981622 -7.2627 4.52893 -7.6373277 2.622632 6.6804447 -8.897398 1.4319983 7.7916536 1.0919638 -3.6362987 4.486101 1.801305 -12.230157 7.422887 -11.272296 -3.8307085 -1.9848584 -8.94995 -2.880852 -0.4251403 2.8357244 8.85478 -4.1042204 -5.258433 -1.9169295 -4.0323167 3.8126926 6.4330974 2.1734016 6.930423 3.4500697 2.3965511 -1.3781027 4.333795 -2.3998857 1.1653261 1.1657587 -3.9873304 -6.302081 -3.7458549 8.043341 -2.307685 -2.0428805 5.4091334 8.909241 2.3766913 3.3087902 5.5498595 -1.5372095 -1.448704 -0.57673895 -4.5148654 -6.2868714 0.030518325 -1.5148985 0.48522544 2.13463 3.3595061 -4.8753376 4.890454 2.611507 3.8691275 1.2005429 0.3413683 0.27097178 6.85334 -4.6198745 -1.3448632 -2.9581008 -2.4923332 -5.143838 7.181796 8.445395 11.495617 -1.8625767 -6.87792 0.6967069 4.404406 1.742519 -4.76686 2.4759235 -0.48488498 11.707586 -3.3128216 -1.8879845 -5.5034633 -2.1629972 3.0197377 -1.8527231 3.4776297 -1.3033144 -2.0726857 -10.316801 1.8349745 -1.4398987 -3.7651644 -9.117259 -6.140891 6.3506145 -0.39394158 -0.7430078 -4.5559983 -0.44466007 6.5026054 -6.984456 -7.8613124 -6.8682914 -0.43668476 7.8313136 -6.2540703 4.211491 3.4212599 3.0981278 9.260883 3.2250469 -2.3960717 -10.541539 -3.5303779 12.269105 -11.413753 12.51187 11.28952 0.6601762 3.7037935 13.087636 -0.2156125 -13.1069565 6.3214283 11.843717 1.528919 -1.4385574 -6.7722697 5.826767 6.8560925 -2.1834176 -3.9500396 2.1881862 10.943245 13.5199 -9.196373 -1.4809449 4.7058687 -9.018786 0.56575847 8.218715 -4.4143457 -15.964251 2.0050924 -1.4603823 -3.1039007 9.244453 0.5212006 3.419413 -10.187114 -6.6591926 0.6661865 -8.005016 -6.1354184 6.209096 -8.662762 14.868052 3.9981222 -4.3194323 -5.120044 -5.8118725 0.75361115 8.8616085 -2.952045 4.356287 -6.7564926 8.615557 5.243928 -9.342696 -4.88875 11.936732 -0.050140884 -6.6795697 0.5626521 10.304179 -0.41224337 -8.032618 3.6931312 2.7771807 3.161644 13.635767 2.5649946 1.7563055 -7.0599957 -8.24405 -0.14542353 6.068851 0.96653783 -0.77925587 -1.2303638 -0.38178584 -12.387041 3.9663997 5.6539016 0.81267154 3.3075507 2.719185 -0.7436015 8.460433 5.892095 0.6453555 8.099056 3.3876786 0.11624414 10.006518 2.5563788 -4.9498734 0.084764555 -3.5502653 -2.356183 4.3018575 -8.388997 -10.41044 -3.3915236 -11.402266 0.414397 4.9183006 -3.5300786 -3.2333393 -0.56256574 -0.28468856 8.587379 0.51944923 -3.2006025 -0.4176638 1.7155204 0.4046352 1.678247 2.6361065 -0.7009939 3.341504 -7.9956355 -5.0342054 0.27809 0.38749325 -5.0350714 4.0970654 1.8408782 -7.736977 5.320541 8.340772 8.60802 4.872011 2.5683467 -9.140932 0.9336996 9.57699 -8.061344 3.5076377 -6.439544 -1.9029022 -5.994583 -8.341262 3.3073614 -10.814323 -1.1902206 -0.14161736 2.6248136 6.468514 3.273004 2.0372772 -2.4654367 0.30916303 10.22035 14.215551 -7.0679307 3.4986942 6.439988 -1.6397488 -3.111125 -13.627988 -7.2463393 -7.1759048 10.5054455 8.329988 -4.3683743 1.6456325 -0.6646754 8.669831 -1.4082769 5.9496026 -1.1293094 11.518675 -5.3261366 0.8298834 -6.719024 2.1166735 -0.66637534 2.7157094 5.532176	3-fluoro-Nalpha-(1H-indol-2-ylcarbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-fluoro-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.72 muM). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a secondary carboxamide, a member of pyrrolidin-2-ones, an oligopeptide, an indolecarboxamide, an aldehyde and a member of monofluorobenzenes.
23724979	7.6337094 12.797893 -3.3803554 -11.062903 0.078822196 -4.6537533 -14.299641 10.804556 -6.5800786 6.721169 10.931168 -16.610233 -1.8719287 15.264756 -2.0177033 -7.2903056 10.112991 5.114254 -15.952549 5.747601 -11.104876 -3.3372056 -7.641229 -17.276121 -4.743496 4.67102 1.9292917 17.856073 -8.194508 -6.285015 2.124111 -0.14853297 1.5612645 12.446375 8.991265 5.016268 0.6341666 15.855811 -4.2042303 1.0812204 -6.8453135 -6.3960557 6.5724707 -4.9701753 -10.386663 -1.0713174 6.4372044 -4.6971717 0.2819484 7.035385 11.327592 1.8376423 7.3737383 7.6350594 -0.46384227 -2.7408879 -1.0878619 -5.945461 -6.5237036 -3.244739 2.0684812 -11.66665 -1.992715 16.397133 2.3283021 1.5999537 -2.1990814 0.54237914 3.8599195 1.8076978 -1.4420347 -2.9275217 -6.247293 1.8284634 -2.7964604 -3.1746101 -1.5392392 18.834652 12.783886 9.627733 -7.9006906 -8.915263 2.6544843 9.593332 3.280082 -5.558978 5.9454355 1.9701229 23.195715 -13.095172 -1.8888999 -0.586004 2.3537898 -2.2075176 -3.391935 5.024241 -0.88253826 -1.1509503 -0.8570238 9.55787 3.1943038 -7.322532 -14.830544 -2.1331592 -2.6519496 8.748932 1.6531321 -2.9867003 -0.440713 11.291515 -7.7748756 5.5458426 -5.814693 -4.0417833 12.255407 -10.344503 -0.12578426 4.2498174 10.314466 17.440111 11.700093 1.8542099 -14.559324 -1.382435 10.442816 -19.633715 16.920727 12.572295 1.4420758 11.151902 16.485683 -4.44455 -18.828457 8.910215 21.190207 1.6757982 7.417296 1.6109227 14.983605 9.310609 -9.7591 -0.22429582 -0.10566783 10.385339 14.916713 -15.654212 -10.309021 17.071085 -14.761501 3.8003933 8.244494 -2.5006058 -16.011957 3.4364417 -7.8015375 -0.39659768 11.182214 13.144533 14.621539 -8.339149 -12.419845 -0.23109427 -16.034544 -10.638699 5.422891 -7.883483 18.037514 10.992166 -4.5582337 3.7263532 0.20061685 2.8291764 8.719358 -2.3446097 -0.72341216 -2.4196858 11.380281 6.770735 -13.470357 -5.316226 8.750709 2.1578279 -7.601711 -0.12739436 12.148045 1.1910408 -4.077692 4.5983634 4.851866 9.134893 13.824852 9.974689 -1.9048023 -3.5463204 -5.4864097 -0.93268335 -0.5141331 2.403826 3.476174 4.4327564 0.9333676 -7.527803 2.9815784 6.8503194 2.5002842 1.5616235 2.517344 -2.3223124 6.1684713 8.430632 -3.0138373 5.0285373 7.165966 -2.7943935 7.703744 1.5714643 -3.8993006 -3.0951424 -0.6738172 -2.3390734 2.4171157 -8.725161 -12.461595 -1.8678505 -20.092285 -2.1990917 1.6848731 -7.2160683 -2.4180727 2.8226194 -1.3976705 4.970622 1.3099797 -7.663831 0.7208828 5.0366096 8.919205 4.4189973 1.3813622 -0.31942767 -0.28125098 -14.09807 -7.246505 -0.3921264 -1.0322777 -0.31697074 8.833032 3.02635 -9.48352 4.407994 11.686083 4.1337905 7.515775 1.7091079 -5.4909725 0.99112344 10.708504 -13.646318 -3.7793808 -14.494068 -1.160377 -6.9303493 -7.5865293 4.073533 -5.4965568 -0.7246846 -4.441961 -6.8508673 8.90137 5.044517 -2.661785 -3.8307593 2.2001033 10.171724 15.112717 0.48794985 -4.204718 -3.439892 1.5433396 -8.2890415 -15.768243 -7.9714065 -7.7250094 3.3494208 8.711762 -3.4716222 1.4164836 -4.159113 9.914709 2.8770278 7.3461795 0.4534135 18.345476 -2.8471558 5.1091366 -16.320833 6.744115 -0.23520441 1.86578 10.39904	(R)-paliperidone palmitate is a 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (R)-enantiomer of paliperidone palmitate. It is an enantiomer of a (S)-paliperidone palmitate.
86583370	9.062647 72.43378 -2.735967 4.046648 23.15184 -100.7576 -20.14792 43.40595 52.6775 26.724897 31.383202 -58.6324 -25.107718 73.246574 16.442383 -16.347692 23.694857 -9.030443 -124.82569 54.83554 -46.390617 -48.8634 -67.10904 -24.594336 -48.951206 3.9966831 -13.630299 43.77877 -4.1821723 -45.178738 7.592612 8.677537 18.718596 35.93282 76.03059 2.6080418 6.605007 38.62483 10.370572 -29.214643 -33.42763 27.419579 -15.666682 -18.637396 -46.903477 -4.664209 16.440397 11.2446785 3.1080055 39.555428 57.90656 -15.601016 30.915684 28.983463 48.698128 -19.371456 -14.774277 -14.924125 -41.52332 -27.846973 13.320315 -23.369955 24.195545 32.789986 -34.528168 0.6595528 11.484603 24.18233 12.11442 -1.7631719 9.305085 15.1427355 -58.601456 21.916986 -6.9148026 3.9065497 -64.35779 58.69557 16.66444 27.734787 -20.635729 -43.20863 5.290193 21.603292 -7.3401523 -2.0874684 53.00805 26.066202 41.445644 -42.96619 -15.686388 -23.0197 16.931845 3.267035 -24.834703 -7.4851494 41.09242 -10.944669 4.37541 -8.039769 17.142056 10.557666 -65.223206 -2.2775147 33.89885 -5.0579586 30.840181 -6.1707153 12.120956 51.971115 -43.993572 -7.5141487 -17.209642 -14.895043 76.620964 -21.41853 -3.734348 1.4377401 62.75616 40.733852 56.99568 -8.389174 -96.66937 -9.442651 48.707657 -64.90701 101.584 43.11038 -20.437387 61.559418 22.992733 17.436687 -64.779884 66.76818 115.747345 13.758654 39.58149 -0.50601745 65.81744 71.997536 4.998597 -19.192577 19.156483 37.82235 103.816315 -24.894884 -24.587753 94.56498 -73.04214 9.746844 69.2905 4.604284 -96.70178 -3.4604726 -18.624586 29.465475 83.76936 55.52871 67.20542 -43.655857 -40.43454 -9.878649 -87.04068 -19.313099 23.283014 -47.935722 137.65788 34.433414 -39.118946 -14.000198 30.082523 10.299468 58.601112 -33.02436 10.684044 -13.911684 57.548805 13.265344 23.698362 26.280756 -19.880112 1.3174419 -20.53854 -22.857225 46.755486 -19.721613 2.2732282 -25.487633 8.676611 -33.774734 64.524315 7.7657566 9.92539 -0.6720117 -21.94636 33.256546 -1.7583637 -26.234686 -19.019947 -5.1067295 -6.641413 -39.778828 32.62788 53.647343 36.184902 23.167807 7.4365435 -34.06286 34.738087 41.415062 18.061132 17.174423 -13.243614 36.662743 -7.2527156 47.39002 8.348984 33.08117 16.650452 -27.392637 -15.243376 -86.794174 -23.979141 15.222924 -39.73042 -48.449677 -27.487638 -26.469868 25.252466 -23.35856 3.5006192 37.576748 2.8513083 7.988205 -22.407469 1.9721388 58.50281 -3.7784615 -18.775034 -22.857317 11.329515 -35.853848 -28.523048 -7.252301 31.177214 -9.637262 11.823157 -31.956669 -5.491214 -12.044699 35.60206 30.178968 14.908465 10.977379 10.165548 53.359512 -9.092563 -80.946335 -28.5049 -5.497364 -26.737198 -17.488665 -12.079352 15.817283 6.6776447 -21.96276 15.742916 15.58607 9.427586 3.1923795 8.442059 27.819714 27.385015 -20.031656 83.45975 34.49992 18.908155 -44.798485 4.3023562 18.956081 20.023502 -43.44316 -16.993456 5.009164 28.97572 -52.92546 -9.073342 -37.898167 26.319231 -17.169966 10.013941 -25.7182 70.43662 -24.786654 14.210366 -47.53043 -21.691545 3.2039468 4.2895403 21.057367	5'-GACCCCUG-3' RNA fragment is an RNA fragment comprised of two guanosine, one adenosine, one uridine and four cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-C-C-C-C-U-G. It has a role as an epitope.
11954366	1.9207575 8.128274 -4.6698565 -6.146792 0.6791203 -16.175793 -8.340401 3.7828739 -8.27045 7.469143 5.832309 -13.365632 0.57634294 -2.185593 -1.3264936 -3.5295255 2.6127355 0.00767532 -12.196965 9.321857 -8.734944 -2.4670796 -7.556748 -11.918324 -3.0094814 2.9479208 0.9343821 8.984972 -6.069209 -8.277879 -1.7147851 -0.5910598 1.534032 9.488239 5.89322 2.4992087 -3.200385 5.2983484 1.2356424 7.4224415 -7.1627645 1.0582488 1.3366408 2.9441175 -10.857027 -2.108266 1.5870763 -0.99780464 -4.746665 4.978918 6.6512938 0.35048503 0.7383111 3.3352933 2.365122 -1.1131033 -1.3612566 -1.556191 -5.152891 -3.1535442 0.25107804 -6.126319 5.1269712 10.194194 -6.478837 5.152974 1.1458733 4.340768 -2.9122765 3.7176619 2.3639 8.226479 -10.661676 -0.53830075 -3.934753 -4.077258 -6.3632 2.957155 2.5267372 10.686157 -6.422838 -4.9538903 -4.548975 10.292308 2.033851 -7.8644376 1.5712142 2.2919774 9.769747 -1.0728511 -1.3814353 -0.11271232 -4.1033273 6.7738028 -3.3041253 1.7494812 -3.399518 -4.3598185 -4.983869 1.1136246 3.3516161 0.87172574 -6.836573 -2.6787972 3.17534 -1.8455386 -1.2992634 -2.2416084 -3.5282478 8.452186 -2.638378 -3.453783 -7.005236 1.0021942 6.4417048 -8.748217 6.0857964 5.4162793 4.787763 8.158478 2.1449285 -0.29517832 -7.135895 -0.041810706 4.6856136 -8.845927 13.368294 10.296988 1.1854987 0.94461095 12.0094795 0.57630956 -8.894932 9.504974 8.1801195 -1.6190469 -1.6955595 0.5153108 11.729058 2.4472 -3.444191 -1.337374 5.0186405 6.3860626 14.7484255 -10.2741 -6.487914 10.9596195 -9.46487 3.8197258 6.0631876 -1.9801794 -7.030471 0.94837946 -0.56630397 0.35009798 8.696782 5.7400947 7.5344014 -4.8738017 -10.989902 -2.1597803 -6.5923743 -5.7689962 1.086533 -8.563606 19.059313 7.3382564 -5.6316433 -3.5214822 -4.951376 1.6981938 6.30284 1.2534666 1.4041544 -5.5256495 12.699179 8.968118 -12.318145 -10.493747 8.9457445 -1.9463897 -7.380911 -0.87313485 9.2288265 3.4739056 -6.057312 -2.4090965 3.5691144 5.7527943 14.962384 5.851491 1.2208956 -6.0395036 -9.451418 2.9704015 4.6132894 2.3511825 4.0720983 -0.81253564 -3.8550906 -8.172952 3.3025298 6.6389046 0.40031475 -1.7365861 5.8453026 2.0025458 6.1993284 6.897735 1.2098413 3.7642558 0.5165104 -0.021833241 6.566866 5.2865543 -6.6241574 -2.0867066 3.5696008 -2.2165043 2.4867063 -3.538722 -5.7600956 1.2289928 -15.959545 0.53740656 -4.7745566 -1.672631 -7.9143333 5.521962 0.41812235 5.382447 -6.163852 -2.044439 2.2240875 5.4913936 4.2295275 -0.3487147 -0.43225604 -1.8835565 2.3646543 -3.5965035 -2.8651013 1.1463317 -2.8170035 -6.471019 1.7270552 -1.8522888 -6.4073677 3.414082 9.885 5.6121325 -0.04748425 3.336381 -2.4608269 5.549497 6.5944743 -12.054388 1.2494184 -1.8975625 -1.7943544 -6.2854924 -5.314793 -2.409843 -0.320438 -1.0033145 3.902301 5.191218 7.584198 0.7902557 -4.9153776 -1.3000412 6.026327 7.260731 9.648456 -2.7712197 0.64926475 -0.3374057 -4.974207 -3.5793748 -7.3357167 -6.6942925 -3.007965 0.40944037 6.6931396 -4.5805025 3.0577893 -1.0579488 4.578122 -2.6260426 10.694961 -3.836161 7.948603 -4.286321 -1.6328924 -11.326185 1.4633857 0.44236493 6.359668 6.5903754	Zofenoprilat arginine is an organoammonium salt obtained by combining zofenoprilat with one molar equivalent of L-arginine. It has a role as an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a vasodilator agent. It contains a L-argininium(1+) and a zofenoprilat(1-).
5281024	2.3642828 3.4214034 0.63203555 -3.4873276 0.17405468 -2.2109046 -4.69477 2.8999965 -4.995498 5.009004 4.322975 -5.54923 3.5122771 -1.7390358 -1.4996898 -4.814784 1.9667217 5.1195526 -8.997082 0.46255508 -0.84517324 -0.6307932 -0.3249096 -9.97754 -2.4597664 5.4272814 -0.25138876 7.776556 -5.56383 -6.900983 -0.3839043 -3.4314146 -1.6164192 5.98311 6.743013 4.0918617 -3.3825912 10.871435 -0.2948724 4.7084036 -1.1588787 -6.873556 0.010147892 -1.7940309 -8.934083 0.4151265 -1.3723295 1.9789027 -1.5968988 2.7524753 5.8363023 3.560167 5.126295 6.333096 1.0625746 -5.038062 1.421554 -1.0809072 1.2299786 -3.7803805 -1.4503311 -8.900072 -0.07792344 11.200883 4.299927 0.58421826 0.37836838 -1.8746216 2.8860402 -2.1825318 2.3494558 -0.54959553 -4.1165166 3.2622278 -2.5915368 0.7889701 -1.0968835 4.8641376 2.576352 2.5795298 -3.1708624 -0.72327113 0.4782936 9.583506 0.03356789 -0.88980883 1.2117574 2.2513812 9.117376 -5.474184 1.4751642 3.4904628 4.251554 -1.3381467 -0.24485934 -0.6388089 0.5650209 -1.5042876 3.5098124 5.6781497 3.8856192 3.2915156 -3.7495275 -0.14693433 -7.8388886 5.3911357 1.3982674 0.84905475 1.7558277 7.631029 -3.724068 3.7222793 -7.728627 -4.3168244 -0.4177293 1.4675035 -2.5944657 4.4169927 3.8341088 7.8477407 9.424087 0.8604045 -1.900488 -0.4433366 4.3156457 -11.325294 6.3977323 8.263802 -0.034612387 6.1026316 8.508828 -7.3872385 -2.5245283 1.5530896 5.4213343 -2.7723613 2.98844 2.1355317 10.37495 0.8271354 -4.390042 1.4534893 3.0289836 3.2729309 7.601409 -11.132578 -6.0704145 8.385539 -6.7040825 0.6557342 1.0849857 -2.549228 -5.6156325 2.5876734 -2.530527 2.5026023 1.9791138 8.80283 10.903208 0.36842003 -8.080762 2.903606 -2.9769895 -4.4946246 5.7167377 -0.14337885 4.19429 7.835536 -2.759729 4.989961 1.9153852 6.5616674 -0.10163414 0.19993702 -0.6463438 -0.095281966 11.343826 2.2567925 -9.258137 -8.093132 0.9415264 1.344155 -3.0879831 0.44357538 6.3203635 4.4719195 -3.9025118 0.3656229 4.0084877 6.5472927 4.11665 9.751496 -2.5678258 -1.3036679 0.19799498 2.2260358 2.4702032 5.708008 6.2631807 0.510101 -3.7915041 -0.10695587 2.3225913 1.8038563 1.3452936 -5.645749 0.39437652 -1.6231217 1.2267042 -0.96974933 -3.5889893 2.6053686 5.2986975 -7.792888 3.7571607 -1.462852 -4.4265842 -2.1379623 7.5070534 -2.2901483 -2.4397063 5.6513095 -4.2741537 3.8873591 -13.708632 2.9338782 -4.6792126 -0.19107853 -4.679779 5.428277 1.1086226 2.2839198 -3.5025508 -3.9176345 0.6996106 1.3044441 8.975068 -0.3455302 -5.231022 -1.5208759 -0.23748825 -2.9859302 2.1984308 -1.612958 0.74786234 1.6676497 2.5196102 -2.1605506 -4.4093027 6.3099847 5.582383 -0.5761484 -0.43712538 2.0132446 2.2357392 -3.1261773 7.388624 -5.134951 -5.7668633 -5.466139 2.5038218 -4.354434 -2.2942157 -4.4441524 3.7602086 -0.12225275 3.5180373 -4.7109585 6.3616085 -3.407235 -4.1278834 -2.4089425 2.2382336 5.3978834 1.1187541 8.267173 -3.0113294 0.53772 4.4867134 -4.7198195 -5.7365417 -0.4092512 -2.7057858 -2.0473492 6.2257 4.683449 0.8402288 -2.456259 5.658113 4.991306 6.84273 2.7860525 5.848635 -0.55558676 3.5733492 -5.0555086 3.742327 1.261027 4.0070844 4.3515644	(9Z)-octadec-9-en-12-ynoic acid is an octadecenynoic acid having a cis-double bond at C-9 and a triple bond at position 12. It is a conjugate acid of a crepenynate.
121225552	2.1440074 4.8201547 0.19255178 -3.1139448 -3.2100017 -3.2191484 -1.4244736 -0.5157075 0.69663393 1.5802261 4.3088393 -2.652047 -0.20092735 4.4155054 0.097491965 -0.57848966 4.9035544 0.6556888 -5.7145724 1.8547761 0.10889238 -5.0689445 -2.9363334 -0.17955142 -1.7212969 -0.76909703 0.3559863 3.7404594 -1.3091027 -0.86035657 -0.0017213468 -1.2806804 1.0546477 2.078597 2.7620091 1.618216 -1.5851345 2.7771082 -1.7314118 0.24097326 -2.0828378 -0.4366694 2.2719343 -3.4484403 0.30140126 1.0079054 1.1531644 -0.9130864 -1.6467265 0.76150733 2.790704 -1.1602783 0.3123429 1.9201266 -0.885014 3.941108 -2.3671825 1.2105494 -1.4383584 -0.6698028 0.864117 -1.4890144 -2.6276062 2.9375753 -0.74659395 -0.8609946 1.8840946 3.7043946 -2.194427 0.7561614 0.61869025 0.32098085 -1.7221464 -0.735494 1.2145605 -1.5578169 -0.4244129 5.0568366 3.08185 3.3571103 -0.9844644 -2.5412903 -1.3936081 1.97232 0.7340214 -1.9858078 0.37306166 -0.8152395 5.374267 -2.9019241 0.8880323 -0.10835608 -2.3022592 -0.52581745 -2.2364147 3.2706 0.5490409 1.5083591 -2.5695474 1.4507098 2.5222316 -4.788443 -5.268018 -1.1310582 2.8051853 0.56332594 -0.79941595 -1.1221257 -0.39182082 1.3607199 -2.1628885 0.88296926 1.6150227 -0.7468367 5.543755 -1.5280789 -1.2788006 -3.040715 1.3793199 3.5605154 1.2437229 0.47448963 -3.9932075 -0.28146365 3.0369077 -3.8262022 2.3018959 1.744333 -0.24515685 2.3490353 0.18080339 -0.10758485 -4.6589603 -0.47994864 7.502252 3.4690309 2.6618817 0.4458391 5.2008376 4.7212777 -1.8955988 -0.40462607 -1.5252445 1.8159964 1.8713638 -3.365186 -4.5562696 2.3987017 -1.1866939 -0.71802175 1.2549402 0.841963 -6.535172 0.5519547 -1.0359496 0.91969585 3.6564963 1.5419017 -0.15321891 -1.9881368 -1.3208532 1.2750833 -2.2683632 -1.3195368 0.3488717 -1.3830512 6.147618 1.1072745 -1.943155 -2.266851 -0.78644866 2.7978208 2.2783146 -2.8540237 -1.5825135 -0.38775125 2.2645555 1.9130213 -0.9331682 2.3441598 -1.7595084 -1.4378837 -6.0678196 -0.5665394 0.724403 -1.2884245 -2.3871903 3.0262394 -0.37090632 0.017556854 2.2431571 3.2069738 1.2185817 -1.0769854 -1.7818967 0.8058324 4.5325403 -1.464834 -0.14432691 0.7290826 0.7777686 -2.4693391 1.6010195 3.5864782 1.9022584 0.3469828 1.4804221 -0.2898013 2.5530627 2.648378 0.6895059 1.729027 -0.78671926 -2.860425 2.328594 -1.33059 -0.10919345 0.3286323 0.90505123 1.9256247 0.81992275 -2.157672 -0.2822994 0.8802158 -1.8243707 -2.5613575 1.7753352 -1.4865855 0.68769866 -1.538296 1.1659653 0.16497627 1.4996525 -0.3071578 -0.88190615 -0.2465609 -1.0255297 -0.28785092 -0.64947927 -3.324122 -0.52858824 -3.1921337 -4.501661 0.5177743 0.6326194 -1.9794852 -0.5925132 2.1277823 0.28995574 -0.47441396 1.9543996 1.1916745 -0.8603008 1.1925132 -0.43506393 -0.6464053 1.7615228 -2.0934572 1.8838402 -0.618544 -2.1765573 -3.8508177 -1.4949014 1.4397812 -1.7292101 -0.9327618 2.052487 0.66332877 1.1625339 -1.4049518 2.556779 0.20211552 -0.691385 6.250253 2.287382 2.124929 1.3477063 1.9338199 -0.91081834 -1.4934607 -5.5260563 -2.6336157 -3.1197538 1.0571505 2.349745 -3.6468132 -1.9693655 0.7262081 5.068092 2.070366 1.520472 -1.2749946 5.9287767 0.92345506 -0.33083773 -5.133046 1.7437787 -1.3943579 3.1440017 3.359992	(S)-demethyl-4-deoxygadusol(1-) is an organic anion obtained by deprotonation of one of the hydroxy groups of (S)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-demethyl-4-deoxygadusol.
131021	1.7147901 7.01173 -3.7706368 -1.5590968 -7.7505345 -6.929491 -4.288897 -0.48664224 4.2081966 7.0305624 4.3955693 -3.5830038 -0.65170187 10.437425 0.0010866076 -0.7010311 10.666539 -3.536185 -13.307588 5.6806593 -2.3461218 -10.836345 -9.26711 -2.5186665 -7.785488 -2.7098548 1.8693975 12.608845 1.3726821 -5.2742996 1.4399319 -3.3569245 -1.4435169 6.065384 11.324342 -0.8126757 -0.83266556 6.222744 -0.2741927 -0.9560991 -3.9296587 6.255748 6.5079684 -3.186493 -2.9421668 -7.4001026 0.33489484 -1.0894213 -0.8306359 6.907039 10.175324 -4.310206 4.611322 2.7325282 6.0216393 4.0888605 -2.6781483 3.3341744 -1.4312387 0.74557465 3.3335416 -2.5119057 -3.6434488 11.467705 -5.196273 3.4416003 5.7496324 3.7611809 3.9606223 -1.3408699 -0.12841661 4.014948 -7.144576 0.25083452 2.6421797 -3.1966014 -10.763136 9.969847 5.0302896 6.934972 -8.399612 -3.6433501 0.8455743 7.447388 2.8391418 -5.957524 3.1171324 -4.155095 11.181159 -4.5182896 -0.98100615 1.0645754 -2.1339524 5.1759577 -5.693227 0.55963737 5.978113 -0.74706334 -1.6028751 -4.830899 5.6890526 -7.363177 -10.207014 -1.5954604 3.6709938 3.4178352 -4.2368646 -6.2532053 -1.8738408 5.936558 -4.2737565 0.3379576 -0.17967822 -0.95528895 6.161333 -5.0067153 -0.9757093 0.5975433 7.697536 5.6471214 0.5243684 1.2304093 -3.285317 -4.5900884 5.089427 -11.582859 11.199611 3.7548387 -3.7857544 8.02494 4.0460773 1.3819984 -13.391133 6.732858 14.3776 2.2236247 3.6573849 3.0256438 10.797268 9.980612 -3.3623283 -2.3007815 -2.4783905 5.660276 7.909467 -7.0579 -5.001219 7.037748 -7.4167495 -0.6660065 -0.85197556 0.34987894 -11.829226 4.7319446 5.423102 -2.0909913 8.036488 6.220845 7.093869 -6.578796 -10.137902 3.834321 -4.029244 -4.352281 -5.072003 -2.7487173 13.972233 7.2604165 -10.18732 -1.8690197 0.6921117 6.521189 3.2403965 2.7179494 -3.1680648 -3.117707 5.1059084 9.076782 0.46188802 2.5961394 -1.1941147 2.477754 -8.387726 -1.1098545 2.1117048 -3.0750651 -8.179356 1.433037 4.70179 0.21026406 6.941034 6.489144 4.2567644 -1.6123146 1.0886034 1.3329039 8.634027 0.3145389 2.6766837 5.0038323 -1.0446455 -3.7045329 3.6907237 9.862053 2.1332264 0.79493093 4.0109687 -2.4621818 4.7943187 5.5118856 2.6766105 -0.3402259 -1.817836 -6.1763864 1.2877762 4.2568207 -0.5894129 -3.269855 3.3105257 1.8089527 1.6412712 -1.2596446 -3.5607703 5.2627873 -6.893837 -3.5992424 -3.5440335 1.6812023 -0.78040326 3.896509 3.5543087 2.376197 4.508297 -2.810998 1.2388333 3.400916 3.9106627 -1.4639329 -4.827125 -7.3821974 -2.4715512 -2.4937859 -4.640358 -0.91226256 -1.6002785 -3.6308353 1.2261657 0.86089253 -4.0334325 -6.128793 5.416701 4.1172414 -3.534341 3.087728 1.8460406 5.5516872 4.463194 -5.893628 0.40809426 1.2328185 -5.59244 -2.0637212 -3.7403746 -4.1502476 -7.4834313 -1.1295297 1.8727151 0.32102692 5.080958 -0.7447262 -2.286096 -2.4541042 0.39184552 7.7384253 4.8264976 -2.7300973 -0.8048201 0.9336546 -0.31804556 -3.7896829 -14.025523 -3.2421265 -3.1790977 3.8357024 0.7676283 -7.1507373 -7.0494266 -2.7209828 7.069525 2.589205 3.7098978 -3.2334416 13.130925 1.3555729 -1.0928093 -12.916475 3.8374817 -4.357341 0.22013088 7.7869606	Lychnostatin 1 is a germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a germacranolide, an acetate ester, a cyclic ketone and a secondary alcohol.
118987336	2.4203687 11.451553 -3.1602697 0.8900628 -0.232256 -14.703874 -7.55382 4.1076574 7.0419235 7.195789 3.908667 -10.095237 -5.316735 12.706507 0.838664 -0.4338054 6.394836 -0.7895614 -21.756767 9.3847475 -4.495205 -9.646533 -10.927617 -3.929606 -7.493383 1.4388505 -2.037337 7.810815 -0.5554955 -7.016858 1.5982099 -0.3799561 4.2310743 9.290345 13.190495 0.39887476 -2.5591762 4.992965 -1.4067113 -4.232684 -7.5844235 4.914651 3.0480165 1.2696882 -6.0690327 -0.16284978 2.2840238 3.0439742 -0.64319503 8.061474 6.760231 -5.450935 6.694776 2.736544 5.009506 -0.9832847 -3.770767 -1.0896713 -6.1635404 -4.2987733 3.8245573 -3.5584269 1.1716282 7.7983613 -5.43896 -4.700519 1.9594312 7.876509 -1.6104618 -3.2457557 0.70256746 5.071397 -8.936021 1.3071115 0.7625285 -4.5001683 -9.931095 11.409688 5.1505184 4.646537 -3.8277318 -9.518559 1.7951734 5.7849574 0.10880062 -2.3033137 9.359866 1.8806995 9.438713 -8.98829 -1.788283 -2.0294693 1.2070999 0.33760464 -5.470473 1.2698973 4.2619867 -0.64840555 -1.6460996 -4.4002285 2.915413 -2.945013 -12.821886 -1.0683067 11.419913 1.5411749 2.3885238 -0.9963392 -1.5202707 8.782506 -5.878077 -0.9691091 1.1683679 -4.5011077 15.975084 -7.782024 -0.7383126 1.100377 10.242781 6.8592434 7.346396 -2.2444959 -16.108225 -2.0737538 8.690359 -12.710686 15.940661 7.0514736 -5.63388 9.1512 3.5663147 3.398593 -13.485774 10.698045 20.916159 2.1254983 8.622083 1.9302754 9.707351 13.166197 -1.233954 -1.8775212 2.7444203 5.5287633 17.095722 -1.4162434 -9.066407 17.555445 -11.575068 3.2089314 11.373782 1.9613166 -15.775329 -1.5893298 -3.5214055 3.711593 17.002153 9.60525 10.681949 -7.979682 -10.93191 -4.063438 -15.109336 -2.1604152 0.9048785 -7.5367885 24.66873 6.9015484 -7.9144177 -3.9141536 2.8343658 -0.08637145 10.884812 -4.7321777 0.8974823 -1.0314915 9.824536 7.2213974 2.8404505 7.1710095 -4.311123 0.20267028 -6.1940336 -3.3665464 6.0043044 -5.0315714 1.5641304 -5.552162 3.4111574 -3.1155589 10.578482 2.043896 0.5477695 0.79088795 -3.9007034 9.845934 0.6236273 -2.3254735 0.4255238 2.469048 2.6478307 -6.2029667 3.9305577 8.797872 6.6906567 2.6205761 1.4378481 -7.8837657 4.294481 5.614081 5.4295907 5.0420456 -1.8305042 3.944016 -0.5825385 8.393257 2.8348796 2.4841583 -1.4783286 -6.531507 -0.13406786 -15.250173 -2.7507002 5.030322 -9.488172 -9.189337 -5.801311 -6.011429 2.299978 -3.9475465 2.6948113 4.3093743 3.9206138 2.6424775 -3.4605494 2.5464268 9.886906 0.62063503 -2.7011526 -6.1895885 -1.2107458 -8.966295 -7.0428557 1.9220723 3.191311 -1.805936 3.3118317 -1.7996213 -1.7316176 -2.4626973 9.1447115 5.9258504 -1.8574157 2.7089257 3.9497056 7.8939834 2.3400521 -14.198891 -6.166221 -2.3854926 -5.023266 -5.069095 -4.466867 3.7532194 -2.5552278 -5.134254 3.9674613 2.5566573 4.584794 3.0321739 0.60638666 4.3226805 2.9323745 -1.0695411 14.870869 5.9299803 5.5525556 -6.804831 -0.4656448 1.4944853 0.9799124 -7.3892264 0.39662853 1.4593171 5.6371555 -11.559224 -5.49251 -3.0757875 6.9628134 -0.32403186 0.44003272 -6.7911916 17.768534 -2.6533165 2.3683012 -13.249901 1.3650802 -0.30394197 1.3771856 5.0305586	5',6'-diamino-1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-4',5'-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is an aminopyrimidine, a pyrimidone, a ring assembly and a N-glycosyl compound.
91849166	-0.36774358 5.4659247 2.094304 -0.3194819 -0.48500586 -14.329913 0.5710318 -0.8181182 9.408878 3.5025854 -1.049395 -4.2811036 -7.0206976 7.105351 3.2459123 -0.27565533 4.6862845 -5.923167 -17.694202 8.37572 -3.8446681 -10.8433 -8.382892 -3.4903316 -7.594508 1.8117865 0.8777199 4.9916778 2.0241737 -3.4135797 2.7111309 -0.54582775 3.0774806 6.6727057 13.400451 -0.808646 -3.4283533 6.493909 0.69361615 -0.47205752 -9.883666 2.6334915 -0.8038951 1.4528718 -1.8161027 -0.0976404 0.31156325 4.3139386 -1.9443728 15.258106 5.0714054 -3.142735 6.6170135 0.045966573 10.210723 0.924564 -3.1711614 7.270369 -2.6489434 -0.85357803 3.4051576 -6.3336415 0.19790268 5.0232115 -4.069386 -1.3589696 2.7525682 3.879733 -1.1219316 -6.9652753 0.22169589 3.2767267 -5.5814295 3.2340972 1.4944407 -4.873153 -11.728718 9.2657 -0.10008911 0.9541051 -5.934487 -6.1081667 -3.0155425 1.7366579 2.4696405 -1.7422596 6.936751 0.81430966 5.871796 -3.3423495 -0.26274487 -1.6693288 -0.91265213 1.2416071 -1.4636507 -3.1523893 5.8720284 1.8248012 -0.14256473 -3.4111218 6.6018815 -1.378461 -10.06633 -0.74728906 8.852212 3.5372715 -0.545354 1.6104134 1.2179856 2.6818156 -5.366932 4.5441413 4.364328 -1.7965236 11.8813505 -7.4904165 -3.376208 3.6512547 8.223254 5.4945793 7.0414395 1.9660811 -9.154085 -3.4707158 4.090107 -14.244529 10.447605 6.3747635 -10.232397 5.409232 -1.0990707 3.17717 -8.396254 9.823592 15.790367 3.3955247 5.172484 -2.6333797 9.964263 9.852429 -5.0024185 0.8138381 3.529767 2.3872135 14.674157 -3.7619803 -6.158701 10.891003 -8.993358 1.8111333 6.7145 2.7426035 -6.365247 2.2882757 0.0101515725 4.8533254 13.7236185 6.6765428 13.187337 -3.6902947 -13.021826 0.4886647 -5.4749045 -0.61427885 3.168833 -1.7220634 20.68058 4.9384556 -6.7060685 -1.1743395 5.9636474 7.8512096 5.634564 -2.055257 -2.172163 1.6015264 7.8267207 7.798428 -2.2341197 0.49495417 -8.318562 1.1294546 -7.994486 -0.2332174 0.96671945 -2.8168335 4.7075114 -7.309261 2.161394 -1.3960488 4.7271304 3.4347734 1.579264 5.170705 0.2156184 6.3830833 1.2459815 1.1514082 1.4692532 1.1298528 1.4406186 0.0014502355 4.157745 9.372543 4.612523 -0.16406347 -1.4932141 0.1582456 0.13889357 5.960615 2.2142923 -1.6303754 -6.22674 -2.5285616 -4.1234007 5.9936876 -0.25574657 0.40362725 2.8577049 -5.6553164 -1.0360868 -3.036236 -0.5945987 7.399194 -2.0356376 -7.9677424 -6.6792674 1.7122285 3.7806432 1.3089046 1.4246448 1.2492678 2.8171258 3.1089664 -2.292916 0.55738217 7.685771 0.4373498 -8.968674 -4.1754746 -3.6643422 -2.9882364 -2.0464354 0.21119584 6.7518244 2.0175307 1.109549 -4.5279317 -1.9988909 -2.4753873 2.4198265 2.4686391 -5.276769 4.5788336 5.2529306 6.842369 0.31800628 -11.429272 -4.850108 3.3221006 -6.2995515 -3.823656 1.9430386 0.08346681 0.4822495 -3.2509484 5.1529675 2.5473602 6.301913 0.2553477 0.83398044 0.490259 0.102478094 0.5170274 11.627157 10.438512 0.25354457 -4.940442 3.961723 4.6980968 0.9194971 -3.5274284 1.0726874 0.23641235 6.4290967 -7.269927 -5.3839865 -4.3095045 8.302613 3.0383499 1.781832 -4.451027 13.514427 -0.5364339 2.6816802 -10.983891 -0.82228434 -3.6657288 5.590358 2.8538961	Beta-D-Glcp-(1->4)-D-Xylp is a disaccharide consisting of beta-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-xylopyranose and a beta-D-glucose.
52921804	4.851676 7.854259 2.042221 -10.121886 0.61631167 -6.710907 -6.390902 5.9769716 -12.75367 8.518201 13.709331 -11.667402 5.086893 -1.9980266 -0.17271829 -5.9968877 2.601409 10.439291 -15.212378 0.29501346 -3.73582 -2.8881476 1.53437 -18.668295 -5.334233 11.416694 1.6265808 15.676467 -8.838515 -8.134668 0.8209208 -8.024184 -3.0276098 7.8279963 15.542623 11.021215 -5.052575 19.705893 -2.1892629 10.873359 0.14829017 -16.08673 -2.1337287 -2.480391 -14.918214 2.4103558 -2.8061256 4.05761 -3.0307379 8.2627945 11.851166 8.263547 10.89909 9.9654455 5.2426453 -11.526139 -0.43825382 -0.619209 2.1424448 -6.0300374 -1.2304175 -16.919321 -0.7563268 20.473295 8.398598 1.2581584 -0.113332346 -1.3813932 6.4771166 -10.635369 3.3942487 -4.5979166 -6.030765 6.6847024 -2.1224496 3.2447119 -1.9770682 11.53761 4.817006 2.4761362 -8.760277 -0.7410479 3.2001839 15.038643 3.3226266 -0.76166356 0.91400003 1.8829085 17.810741 -12.336412 4.1602354 8.922707 12.365227 -3.9268477 -0.94122446 -2.7565823 -0.02785115 0.19307129 6.196987 10.493834 7.4793453 5.325154 -8.443584 -1.1628538 -14.103175 10.247142 1.2772794 2.72493 7.8016615 13.213581 -7.2029495 7.6721673 -15.428915 -5.7091866 -0.54338133 0.8149901 -7.218179 9.642165 10.19843 15.881822 20.924797 4.1757154 -2.4176967 0.30726156 10.533653 -26.96783 11.792461 18.990831 -3.1118019 13.250253 17.450687 -13.438263 -5.796765 4.454799 11.499609 -6.269708 7.5356016 2.6095858 19.646978 2.2999117 -8.448085 1.7588499 3.4355114 7.394975 15.500727 -24.574703 -8.385285 17.040401 -13.2219 0.111292906 1.822388 -2.4975019 -13.0243435 4.3859916 -7.0930066 5.0370855 4.395615 15.309946 23.35686 -2.494211 -16.448183 6.8514643 -5.665591 -9.896658 14.172886 2.7595146 5.5477767 16.77001 -5.8046618 10.885044 3.525082 11.948035 -1.7945557 3.7681475 -2.071673 1.6710527 20.268755 5.3163104 -16.727598 -14.585922 1.347682 3.3038223 -6.9052606 0.94349575 12.562822 6.357098 -5.1232047 -1.4726845 8.249684 13.575118 3.279572 18.733206 -2.373868 -2.1012979 1.4780349 6.4236956 5.5472383 9.62368 10.248613 3.704363 -6.5848403 1.1082577 4.4590273 2.130963 4.1562243 -12.05687 1.5541193 -3.9833016 2.1816592 -2.2663462 -7.2773666 2.203193 11.114165 -16.544924 4.5601716 -5.583399 -5.2969537 -7.665392 12.363476 -7.2389917 -6.6598897 13.536321 -9.707894 6.8193107 -28.447996 6.6183157 -10.875017 -1.6937321 -9.57978 11.268894 3.8135388 2.5461712 -5.778739 -7.6568785 2.1012914 0.87386715 17.641556 -1.6624115 -10.014805 -3.487129 -3.5893483 -4.594728 4.0638895 -3.306894 1.7302432 7.215706 1.0029802 -2.0693543 -7.145587 17.039112 12.222717 -0.5561259 -2.638421 3.5907483 4.765896 -7.234317 13.062861 -8.973543 -13.838057 -8.952433 4.718435 -8.735906 -3.8926697 -6.8793087 6.053289 1.2824363 6.3587236 -10.50218 13.093085 -4.46289 -9.738484 -5.0295024 0.9972673 4.4366593 -3.0155249 20.06578 -4.924688 -2.0014846 12.537535 -8.636218 -10.8191395 4.187698 -5.4232626 -1.4600368 12.430802 10.370608 2.731538 -4.3633475 10.860421 11.652421 10.338122 3.0294585 8.138994 0.018047266 6.703111 -6.162879 8.185811 0.10927924 4.431668 5.812883	(19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid is an omega-6 fatty acid that is tetratriacontanoic acid having four double bonds located at positions 19, 22, 25 and 28 (the 15Z,18Z,21Z,24Z-isomer). It is an omega-6 fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoate.
71768074	-6.9161015 3.6698084 -6.2904177 -2.849512 -1.7746136 -13.427319 -4.986282 1.9855156 4.5560446 2.05732 10.350513 -12.874084 -2.952695 21.882217 11.993859 1.6260602 13.907772 0.18563682 -25.510967 7.741259 -5.4065275 -16.476768 0.32358846 -5.6800246 3.2884626 -0.023212433 -0.813097 15.854676 -2.5231657 -5.0734687 0.8423168 -3.464436 5.713603 8.688888 6.1705675 3.8309839 -1.6216685 5.875462 -0.6782638 -5.3170133 -3.023243 4.118347 -2.408791 -14.218502 4.6092973 -7.0214324 11.468227 -5.221462 6.697912 15.818378 8.085637 -2.2137063 7.776295 5.5371065 0.23960556 6.300577 -14.199198 -3.3291488 -5.545534 -2.466897 -4.3216147 -2.3649502 -4.0261865 4.78757 -3.982253 -3.8471024 6.276874 11.084415 -2.3724167 6.8216743 4.128445 -4.217663 -5.5797367 0.56530833 -2.682797 -10.81403 -13.832578 19.378416 14.91516 15.532326 -2.521812 -5.7005186 -0.9977919 1.5983139 2.9981582 -2.7659006 0.062067628 -8.481075 16.043358 -7.285753 -3.9417424 -4.9189496 -2.665544 0.07755924 0.91469073 5.543782 3.1478798 5.0921335 -4.570269 -1.2581409 4.2690725 -16.927471 -15.5542555 -0.14736423 11.348376 3.383912 -1.273293 -6.686928 0.5674339 -3.1367276 -9.4838505 -1.4118029 -2.8749676 -2.743211 15.382693 -9.8792715 1.7696416 -4.1277976 6.607538 13.581256 8.344616 2.548737 -9.803725 -3.8089359 13.684187 -13.435002 13.155463 6.809848 -12.058691 7.276678 5.0778413 2.0039003 -17.08344 2.5586503 22.383348 11.028275 -0.88843256 -4.541209 9.185114 18.621761 -7.9631424 -5.2098227 -5.7284007 7.897298 14.170584 -7.5519066 -4.9779634 3.0698037 -16.252205 0.7400017 12.436112 -3.1635442 -28.841137 7.4400954 -6.821988 1.6822487 15.850941 2.1579888 -1.586731 -14.775009 -7.735075 4.307707 -1.8296956 -5.323811 12.613214 -6.602307 21.965662 10.078527 -7.3260665 -10.857314 -1.3978572 8.318238 9.484359 -3.0655775 -2.6416812 -3.36939 4.3132114 4.0307064 -3.8656902 7.728812 2.8711784 -4.1221 -15.607888 -7.2012835 3.5443678 -9.455218 -9.092521 7.7585406 1.9438461 3.4774766 5.205959 1.7155279 1.8740809 4.085953 -9.382737 -1.7917553 7.167105 -6.0965075 -2.494437 -0.50005084 4.650647 -13.845559 4.895955 9.587324 -1.936816 0.10643702 -2.9489255 -3.8744764 6.560594 1.6982267 -0.9539592 9.876866 -0.8407628 -5.47932 3.9642582 3.20109 1.547504 7.794503 -4.3858314 -4.713809 2.8135378 -13.482969 -4.969504 -0.26038057 -9.21803 -7.4155083 5.988757 -5.6307006 4.413985 -8.124932 9.339504 12.190831 6.088359 -3.3059106 -8.089229 -0.8622103 -1.8572392 -0.41071346 -1.584466 -9.163587 -1.4561954 -10.740061 -11.276116 0.017939951 5.3594055 -2.9096432 5.9252324 -0.029427566 -1.128488 -4.0707994 7.736348 10.837192 1.8919132 7.0545645 -4.35589 -0.65266097 6.8463936 -12.213237 2.093536 -6.809757 -2.2673554 -10.813954 -11.137284 3.953983 -12.486944 3.7816937 2.999753 0.73280865 5.0133457 7.819498 7.971392 -8.277729 0.309912 17.418137 14.491094 -2.3806214 6.705101 7.7630115 4.100511 -2.8917592 -21.298525 -11.019291 -7.786521 12.380002 10.730726 -12.838713 1.3919101 -0.7910627 17.702402 4.2812395 -1.6127963 -1.9694028 14.362278 -2.2827115 1.9678924 -10.474172 6.4194183 -6.017274 4.3373766 9.598492	Chaetochromin A is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2R,2'S,3R,3'S stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a biaryl and a member of phenols.
12695	-1.7223605 1.3751568 -2.0694575 1.8912187 0.4229572 -0.35587454 -5.3758426 -2.7533836 -2.3313043 4.0505505 4.186013 0.35000652 -2.4891918 3.7166204 -4.7024407 1.8442788 6.5827265 -4.150988 -5.4747915 3.9443777 -8.967391 0.38363183 3.929023 -2.4498115 -4.9390864 -0.7178933 2.2242386 1.6727711 4.759707 0.42366183 -4.7461276 3.732852 2.7081687 5.582171 -1.8842217 0.8283106 9.3272705 0.14573005 -1.4029279 -0.21088877 -2.827209 -1.5001689 -0.55626947 -1.3309195 -5.708081 -2.003821 2.6134396 -3.1608655 0.4556538 -1.8274851 2.6598468 6.10102 3.622204 -2.0990393 -0.5615618 5.3469186 2.4864407 -5.076393 -1.9549448 -2.5417109 5.12347 0.6857964 1.69861 -0.5393377 -0.20916095 1.4690151 3.767343 0.7549161 4.527841 1.2971451 -3.0903258 4.748293 0.19109291 0.759513 -2.728578 -3.6750758 1.7557665 -0.2893532 6.0876236 -3.3291042 6.1366725 -1.1198026 -1.571255 -0.51541567 4.4722924 -4.2013707 1.1166701 1.8598126 5.742359 1.747453 -6.7834916 -7.734169 2.909445 0.7155194 -1.3703252 1.6667958 4.8059926 -1.8599348 -1.940298 3.1240718 4.187162 -0.5568822 3.8395662 -1.5899701 -4.362632 4.4742966 -0.79238784 5.48603 0.33196592 3.731248 -3.9567885 0.092132896 1.0853856 -1.9027189 -5.6545367 -2.7365224 -6.945457 1.3520492 -0.23202506 -0.82361084 4.2487783 -4.998137 -3.4820309 -2.9766037 -2.8253527 -3.1041126 6.2400236 5.249506 0.60324717 4.5620117 3.4031065 -4.3449497 -8.028426 5.2722855 3.9320352 4.19706 0.5773594 -2.8522556 0.7706934 -0.15480873 0.047493584 3.6271698 3.9541757 7.4169755 5.1706657 -9.449559 -4.277428 4.6854444 -2.5974274 2.4643493 -2.1208327 -5.9455457 1.0355974 5.513567 -1.4003953 -3.090584 3.5819473 4.9774585 0.042491805 -0.8087885 0.5773051 -0.57552844 -0.40193644 0.82894313 -5.86424 -2.4924502 6.9225597 -2.1345544 -2.7977705 -1.71281 -2.7918377 -0.25968206 6.8974166 1.0093534 7.4078913 -6.444974 7.2152824 0.76793754 -0.9611831 2.8051026 7.573604 2.378475 -0.83420146 -1.7340156 6.0687923 1.3907808 -6.577445 1.1113108 4.456822 3.2479897 9.508365 3.9613965 1.2784224 -8.192916 1.1167294 -1.013345 3.3324306 -1.1374055 -2.8633766 5.6364264 1.3740098 3.1239047 0.5094889 1.5910828 -1.5270666 1.5165132 -3.9734573 -2.544167 2.9164312 2.1423929 -2.60078 2.2769454 0.8815952 3.4075117 6.7563725 2.9656937 -4.0650215 2.6630623 -6.5810637 -0.17273258 4.413456 -1.7954979 -3.3003864 -4.99189 -3.3979018 -1.5972532 -0.81674254 1.8558657 1.9943719 0.29329506 5.062075 9.749606 1.2326548 -1.8833351 0.5753102 4.300268 -2.9606273 3.8607588 1.0606949 -2.3058765 0.89557564 1.9055526 -1.1716121 7.820916 -0.36579412 -0.60360956 4.589351 4.0173926 -6.4025908 -1.0202274 1.7169653 5.9591393 6.821003 -0.28447556 -6.5045924 1.5713965 1.5318117 -4.4549527 1.4711303 -1.2673424 -2.3196278 2.1664395 -1.3454562 -0.310202 -2.776598 -3.8090224 2.2919118 -1.1279927 1.6428028 -0.7148305 2.1014173 0.3762531 5.615392 1.2621527 10.051899 -2.908163 0.026353717 0.17482485 -1.767335 -2.710806 -6.734325 2.4262168 -6.8503942 2.1502724 2.0518713 0.031192124 -3.92544 -6.5854673 -2.3165207 3.985674 5.2092476 3.1781747 3.9348526 -1.8330172 3.005455 -6.6087503 0.41960183 8.560501 3.1011057 2.6414728	Hexafluoroacetone is a ketone that is acetone in which all the methyl hydrogens are replaced by fluoro groups. It is a ketone and a perfluorinated compound.
43184365	-0.10138336 1.8818297 -0.5235301 -2.1898496 0.30628255 -0.36223882 -1.5047343 -0.25531763 -0.97570974 0.29548806 2.214295 -2.93325 -0.5421711 1.6186695 -0.8628243 -1.1946087 -0.7075002 -0.34409544 -4.455357 1.8503643 -2.2094254 -1.1242372 -1.2320367 -2.7076106 -2.2722719 0.82271785 -0.8571687 3.887532 -1.5240574 -1.7395562 1.0996567 -0.32590243 -0.8649386 2.6989813 2.9401028 0.9301233 -1.4854136 3.8761375 -1.6329448 -0.39605734 -0.9530752 -0.42370117 -1.5526681 -2.202345 -2.309616 -1.1047293 0.4999814 -0.5551233 0.49123508 2.4535713 2.198746 -0.6082412 0.6858078 0.12549573 0.5099244 -0.5811857 1.0047232 -0.802478 -1.1336398 -2.7666981 -1.4621509 -2.7138922 2.0795934 4.484208 0.1269432 0.16615102 1.6107106 -0.92085373 0.42715722 1.2878263 -0.42943585 1.4319255 -2.1057835 0.5671449 -1.5128453 0.7650918 -1.8658264 3.2124784 0.48181513 2.864781 -2.2285302 -0.36146808 -0.5212765 0.6579936 0.5544408 -1.4163258 0.45875666 1.5297233 6.27938 -1.0991335 -2.170756 0.080752715 0.60781467 -0.09692247 -0.73901904 1.2033086 0.6384409 -0.33395958 1.6580898 1.7464752 2.1667678 0.31863782 -0.33046132 -1.2259479 -1.6421785 0.110093325 1.2648957 -1.873982 -0.81829 3.1355338 -2.0234883 -1.3251904 -4.2971835 0.6513007 1.6360253 -0.052836098 0.22024983 0.77139556 0.4720505 2.2780852 2.2149446 0.36969995 -2.949005 0.7474576 0.78353804 -5.6104374 4.7066793 2.4016871 -0.29562983 1.7347113 4.479726 -2.2654903 -1.7629095 3.3861911 2.0735795 1.0150641 -0.815036 1.5841887 4.6383276 0.74221843 -2.286235 0.5660658 -1.333498 -0.0043798685 3.640425 -5.1651745 -1.2430313 4.124972 -2.967132 0.8158289 1.3275704 0.8216611 -1.5162712 1.0784255 -1.3813032 1.910878 2.0280406 3.5069704 3.8478696 -1.6193721 -2.9368217 -0.80530685 -2.3549008 -2.1589286 2.6683245 -1.1392559 3.5104527 2.3474684 -1.9179758 1.9297583 2.474292 2.854025 0.72971 -0.86525315 -0.80900323 -1.9382402 4.752656 2.1012247 -3.2098358 -4.418062 0.3519277 0.33120915 -1.3612002 -0.9954863 2.3937953 1.4508631 -0.13175945 1.4955014 1.2839191 1.80866 1.1304384 2.8400397 -0.084792435 -1.0546439 0.16637498 -0.9222593 -0.44121403 1.2748483 1.1128528 0.27398387 -2.594985 0.338426 0.9474532 1.7996927 1.1845446 -0.5532601 -0.6313354 0.61316067 -0.67876285 1.0155978 -1.5258784 -2.0369055 -0.54615235 -1.662432 -0.9358405 1.558633 -1.0829028 1.992383 1.9893348 0.6762044 0.295761 0.26563632 -1.5402248 1.1698551 -5.35368 -0.28601462 -0.87564343 0.031765833 -1.1266276 0.91358477 0.9694668 2.6679494 -1.9240255 -2.559718 1.0582304 0.7180687 2.9095764 0.16736749 -1.2819321 -0.19795083 1.2968059 1.2594233 1.7050333 -1.0339055 1.5486509 -0.30802295 0.26627037 -0.6724619 -0.3391139 0.93703604 0.4056465 0.16020876 1.9892812 -0.4087341 -0.43726426 -0.13556202 0.6991197 -3.6009855 0.29636127 0.18454888 0.37139332 -1.0499212 -0.30680966 -0.67022747 4.1776667 -0.18496063 0.21084726 0.364168 0.50298697 -1.2293361 -1.2010932 -1.2414685 1.3882797 -0.7067237 4.070864 1.8644125 0.19734366 -2.3337505 1.1647911 -0.18138897 -1.1442491 -1.8148116 -2.596297 0.25589478 4.0036707 -0.31995156 1.0387101 0.05549143 1.4215038 0.0033977926 1.7969701 0.39058423 3.5185575 -2.2538233 1.9865607 -3.3034806 -1.230068 1.0770304 0.2247194 2.24898	Jeffamine monoamine is any one of a class of diblock copolymers with a structure consisting of a primary amino group attached to the end of a polyether backbone based on blocks of propylene oxide and ethylene oxide. Molecular weights are typically of the order of 600-2000. The compounds are used in protein crystallisation. It has a role as a crystallisation adjutant.
74395	-1.815106 9.53444 -3.0954583 -4.414514 3.9940948 -8.651569 -13.2816925 5.5725417 -9.121283 4.8428965 8.309101 -6.223464 0.74408615 11.356968 6.677235 -5.752187 2.6410773 2.216903 -10.046901 5.6316843 -6.3123264 2.6828694 -0.5647445 -6.3160768 1.4208285 -2.2663784 -3.5408454 6.4090657 -2.400148 -6.9823947 -3.4150398 -0.8527983 3.4459734 1.5847163 -2.2121694 5.06859 7.048764 1.5778806 0.5453534 -1.1738915 -4.490685 3.7374134 4.19898 -3.6562846 -4.630047 -2.733175 12.933557 -7.057848 -2.1979814 -0.43712896 10.013941 1.0177634 4.1275754 2.8023238 -6.0163 -1.8683617 -5.6612725 -8.687093 -9.492009 0.6081635 1.4532086 0.39503473 -1.1821221 1.194092 -1.3615141 4.628412 -5.480351 -1.0825678 -4.4255137 5.6962905 -1.004619 3.2581625 -2.7801533 0.86588895 -2.4413052 -0.5511007 -4.0504503 8.316635 7.19118 10.231042 6.1615095 -4.0514874 3.7167015 0.5021089 -6.7150774 -1.2827046 4.069661 -4.8787537 9.972143 -2.009918 -2.541835 -13.356179 -0.08804939 0.2908466 1.353433 2.547743 -2.421117 -0.10177692 -10.559949 1.1715983 -6.388808 -4.4145727 -5.4250145 -2.7047763 4.5086102 1.694763 2.549665 -6.135668 2.973335 1.4328074 -2.169977 -6.1976104 -7.2268977 -5.4778748 10.225911 -5.1557693 5.9812174 1.7176647 0.6101954 8.348059 2.111057 -3.3957214 -7.7546434 -0.24704866 13.156233 -8.843234 5.2116632 7.028173 3.4210224 0.8435864 7.578351 1.0435945 -10.019381 1.473817 9.02204 5.2143 -4.5309114 -10.927865 -2.3541195 6.5872326 -3.049231 1.3913461 1.828809 5.491684 14.732101 -6.4161053 -2.2148218 1.4435117 -8.608579 2.8244143 17.007076 -10.629931 -17.437653 2.7130663 -4.448348 -1.2154276 1.4197881 -1.4388807 0.7733295 -12.537454 2.3435364 -1.8988004 -7.6002717 -2.5818915 7.729268 -3.5646987 15.1018 3.7575092 -2.3449957 -5.00319 -0.49513564 -5.8385973 10.469343 -0.5224622 7.429704 -5.5160303 5.2342715 -3.201716 -9.49433 -0.080607444 13.002909 -0.16974793 -6.252006 -3.5832949 5.9050355 1.1806341 -12.096881 5.8503337 -5.035528 -1.0938334 13.735983 -5.0816865 -2.5269482 -4.9170446 -8.661148 -4.7810116 4.413871 -0.433649 -1.4180179 -0.72460043 4.657834 -16.654589 1.8237873 3.469385 1.2745867 3.798012 2.0132499 -3.9611037 11.924504 4.9871087 -1.641326 13.090742 4.1126833 6.352722 7.7089844 3.1506538 -3.4569986 5.7408733 -2.657659 -5.121774 4.777388 -17.152754 -8.728517 -7.844044 -10.251624 0.78096 10.962499 -5.566271 4.317095 -5.081336 2.4528127 13.236816 5.4764557 -1.7410111 -3.998456 -1.090126 -5.666487 0.99814487 3.22985 -1.3072691 0.4035474 -10.363797 -8.1808405 0.54478544 -2.7979603 -3.4872742 7.0131083 -0.14456505 -8.473097 4.11793 1.8885095 10.938003 9.849762 -3.4071634 -6.14902 1.0369848 5.087249 -5.215303 0.39644167 -11.259301 -2.3994358 -2.011081 -10.380423 6.435572 -9.389014 -3.1605382 -6.6287193 2.5644152 0.42581874 8.806022 4.5142217 -2.8045578 3.4770598 13.336065 15.088102 -7.6078134 5.4437213 8.605057 -1.2471836 -1.6225975 -8.291994 -11.985577 -7.5788426 11.056662 4.7614756 -3.1282828 8.674507 -2.85199 4.7328362 -1.2046635 2.5297039 3.5193973 8.487723 -4.4332814 4.464038 -4.920095 1.0107073 2.8865306 1.0306878 4.991364	Tetrazolium violet is an organic chloride salt having tetrazolium violet(1+) as the counterion. It has a role as a dye, an apoptosis inducer and an antineoplastic agent. It contains a tetrazolium violet(1+).
11048796	-2.0445018 9.079064 -4.078449 -3.559438 2.459019 -7.4703383 -13.889774 2.4669805 -2.820773 2.9851234 9.544342 -8.6373625 -0.31137323 11.712894 5.966951 -1.5333122 4.2039256 -0.67441964 -16.777964 10.020263 -8.366438 -0.8432506 -3.1824408 -8.418616 -5.5552306 -2.9553556 -3.577745 11.2224865 0.09684405 -5.5348883 1.4573978 0.2081013 6.4157925 6.9027634 1.8379195 5.037807 6.269951 5.198941 1.5161933 -4.9610667 -6.8890867 3.7745101 0.2177284 -6.194766 -2.7586985 -9.484633 10.303862 -10.004654 -0.76062536 3.6813788 10.405023 0.3502128 7.3942356 4.6818686 0.45333305 1.1840415 -4.52643 -5.8169904 -9.296709 -2.526617 0.3835712 -1.9804953 -1.3691674 6.7794 -1.088439 2.1494856 0.69531304 0.5879443 0.7840186 5.95848 -1.9389595 3.736527 -4.809379 0.86516804 -4.5157623 0.58222616 -6.42515 12.923725 10.521612 10.03314 1.7794707 -5.417218 2.892527 2.4565706 -2.2508113 -3.6757028 2.1684432 -3.843608 14.802578 -3.4013243 -5.8814807 -11.420275 0.81884104 0.39174485 -0.21063267 2.4280288 2.3176222 -2.275296 -5.326767 1.2703837 1.7157363 -5.668229 -8.104119 -5.6025705 5.838745 3.5729852 3.629325 -5.1039457 1.7520667 5.2138634 -3.5186036 -3.202494 -7.0805464 -3.8793752 8.049445 -5.563208 2.221323 3.6327393 3.1604328 5.9392853 5.181283 -5.1081424 -9.304973 -1.2258867 11.149737 -9.920372 12.070608 6.706869 -0.45016423 3.177895 6.3230762 -0.7013402 -12.954729 9.088788 11.369483 4.552289 -1.5598003 -8.043482 2.8860722 7.421821 -1.3517394 0.29164594 -0.48603246 6.1337442 12.130986 -11.690293 -3.7598298 5.867926 -11.67611 1.7138354 10.096829 -5.929447 -12.906189 3.6274948 -1.3005193 0.57227755 7.779891 1.9912803 2.8921041 -10.460137 -2.545873 -2.903553 -8.461051 -1.4822559 5.4283767 -7.1661086 17.660662 6.928593 -3.4699502 -4.6440015 -0.670007 -3.7089283 12.303095 -3.7281463 5.987145 -6.076819 4.9075074 -2.8928845 -6.1095424 0.64329904 7.9698067 1.2253486 -3.5531158 -4.4747963 8.927466 2.2267492 -9.851094 4.4185576 -0.7704126 -0.4122018 13.111356 -3.1090574 -1.5682287 -4.9138803 -6.027263 -4.5487676 2.0519698 -3.748396 -0.16638146 -1.0711955 3.442931 -8.822836 4.578536 6.426126 1.7800257 2.4684494 -1.8659563 -3.4856482 8.622361 5.4467835 -4.450271 10.06719 5.8898587 5.3529162 9.071701 5.8787465 -3.0935962 5.6494513 -4.026224 -1.3628762 7.5716186 -17.476927 -9.489901 -4.8119287 -10.300092 -0.75880206 10.628419 -6.512274 3.7964418 -5.163128 2.119069 13.581085 3.6927319 -3.6227033 -1.5482144 3.8201993 -2.9312885 3.1468754 -0.60115546 1.3670267 1.9931391 -10.093074 -4.696289 3.215791 -0.8944127 -3.2669685 7.585483 -0.8710444 -8.841419 0.57438517 1.6471225 7.8063607 12.516749 -2.816791 -9.058634 1.5449173 3.7702675 -9.288924 1.9619089 -8.932117 -5.5841184 -2.9717424 -6.59036 5.5280223 -9.142658 -4.4937153 -6.8983293 3.3871305 1.1579286 7.8876896 2.651797 -3.523996 4.235485 9.671888 19.302849 -11.321003 4.0611286 6.086856 -2.1827543 -1.0710765 -11.947731 -9.32518 -9.471749 10.428665 5.6209536 -4.69186 5.608349 -4.6383667 3.5994473 -4.2863703 4.7416363 2.4879897 8.817606 -6.3740225 5.2418623 -7.4866076 0.4498201 5.5624847 -1.3003606 6.872139	Fluoxastrobin is an oxime O-ether that is the O-methyl oxime of (2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methanone. A fungicide used for disease control of potatoes and a wide range of vegetables. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, an aromatic ether, a member of pyrimidines, a dioxazine, an organofluorine compound, a member of monochlorobenzenes and a strobilurin antifungal agent.
132472346	5.8997293 10.386552 2.4309921 -7.559585 -3.9389749 -8.160744 -8.119836 3.1263552 -11.251069 8.093598 14.068089 -7.219669 4.889278 3.4613256 2.3829868 -5.8257523 5.0240364 5.5446873 -15.705998 4.109528 -4.2251844 -5.275466 -1.5155683 -9.725602 -7.324025 5.7971144 5.823898 12.265184 -5.4710402 -8.511163 -0.59635866 -6.4450445 -4.593256 5.669187 15.219905 8.017664 0.034751944 7.5084715 -0.5515307 6.018558 0.740315 -7.906089 -0.9589366 -0.6645427 -7.893154 5.0040345 -0.94691896 1.990442 -3.8546846 2.8217294 9.381794 6.295568 6.283682 6.3359165 1.9696966 -4.51702 -1.612902 1.602069 1.0755751 -5.5747137 0.8852492 -8.776153 -1.1032333 10.448214 3.1406598 0.54795253 4.197825 -0.40754646 4.978655 -10.172377 7.0007057 -0.30748826 -6.333374 0.5574336 -3.0677884 2.8994987 -5.5282836 7.7269864 3.3651173 4.184068 -4.4028134 0.25537747 2.0917947 10.926919 2.4045248 -2.0715234 -2.88269 -0.41459176 10.802384 -5.840433 3.5179143 2.624225 7.40083 -2.2260485 -2.1545358 2.4929564 -1.3878813 1.2894726 -0.9331034 3.6713011 5.9618692 0.0719143 -6.553635 -2.8813975 -6.3861995 5.280539 -2.5129867 2.604745 4.516261 5.6166406 -5.1631255 -0.6482923 -12.237893 -5.9302936 -0.13520585 0.892193 -8.610419 7.793387 6.7368937 10.382924 14.135274 -0.6076557 3.2448776 2.4107642 8.883986 -17.895489 10.01676 13.384735 -4.8743973 8.690038 10.118516 -5.6623135 -5.3342633 2.7397335 8.905777 -6.2510576 2.7780635 -0.5440008 13.828397 3.500743 -2.6296868 0.3197192 3.95466 6.1905837 9.762406 -16.04092 -3.9261167 8.77275 -6.924941 -2.517231 -2.094815 -2.3967066 -11.528698 3.369945 0.3663587 -1.0866215 -0.35035837 9.634077 14.470282 -2.2240994 -11.450406 8.22468 0.16036153 -6.268102 10.060456 0.79076844 3.3435614 10.440397 -2.6904151 5.9940977 -1.1896834 11.306037 -1.2888117 3.0719907 -2.9814825 3.5563192 13.585081 4.5911508 -5.530565 -6.882983 2.0974927 2.5103364 -8.500265 -0.37048987 6.4691315 2.5743983 -5.6668434 -1.2933235 3.7023518 7.47305 3.709776 12.789089 1.4452176 -3.7471657 4.2360673 6.8183384 7.651321 3.3469925 6.072516 1.9411612 1.7693748 3.1587684 2.2783992 -0.45143074 4.019645 -5.2694206 0.85428953 -6.1895823 5.109235 -3.2903035 -1.2067027 2.7402976 7.911608 -7.474581 4.563065 -3.499505 0.5659902 -7.1135416 6.6128664 -3.9278667 -2.7753325 9.276768 -5.1071043 3.8551462 -15.665512 4.4429765 -7.986278 -0.881834 -5.11219 6.783985 4.173523 2.649327 0.21357 -4.5334325 4.8799644 -3.4990928 7.264262 -4.8642945 -7.6898375 -9.029915 -3.6861606 -2.5658674 1.7436326 -5.445871 2.025013 7.0894504 -4.189914 0.42973408 -4.625827 10.924361 9.165149 2.962471 0.14918076 3.755401 3.2514818 -6.3676443 10.323117 -1.076879 -9.807724 -5.874923 6.1933503 -6.5528684 -3.8184252 -4.5748396 1.5362782 4.242662 9.41697 -3.0673206 9.623282 -3.1242177 -4.420397 -2.9181268 -0.25696316 2.5528684 0.109061405 13.455792 0.12151717 2.8134453 6.9350524 -4.566881 -8.32828 7.8307443 -4.2993097 3.135691 9.500643 7.130578 0.2956972 -2.3885076 8.789265 8.381883 6.8917303 3.0276508 5.0781736 -2.9631083 1.6684921 -1.8155744 -0.13645211 3.2031016 3.6499066 2.4215457	13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoate is a docosanoid anion that is the conjugate base of 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoic acid.
11354606	12.611412 17.432978 -3.9077299 -0.042099595 -3.466984 -16.110697 -16.343967 -1.720459 6.5402837 12.133933 5.503201 -3.5838902 -9.711261 23.275291 0.15982746 -0.59108907 18.811836 -4.0986533 -29.716078 16.642998 -10.943033 -19.234095 -26.3025 -2.8273115 -20.765015 5.399581 0.15463084 22.792171 2.0219455 -6.3998375 7.9668956 -2.3458507 2.7651472 14.115659 28.341679 -8.509257 -2.957303 11.931945 -8.298765 -7.908645 -14.181488 8.78426 13.848514 3.647819 -3.2947962 -14.852205 4.073238 -4.021126 -3.002379 16.3994 12.700462 -9.860751 11.34313 -0.4096066 10.720571 9.197462 -1.4212058 10.971525 -6.9190636 0.5921232 11.2421055 -11.079321 -6.528177 25.627745 -4.567207 -5.3243012 6.897442 11.820483 6.797268 -10.493975 -4.2516084 7.415927 -7.0768824 1.8614779 11.200265 -5.625748 -12.46512 20.334131 4.4796743 9.898875 -17.699286 -4.3612404 2.943405 10.985025 4.199503 -12.316019 10.656191 -9.254603 20.387491 -10.174124 2.4599006 2.1088154 -6.18252 4.9817796 -11.703992 1.2001114 -0.3651204 -2.6847174 -0.8026179 -7.008615 9.555407 -11.591582 -20.719093 -1.6146325 18.243908 12.149593 -5.088499 -8.516826 -7.8025312 9.13129 -5.620241 2.3326735 9.46936 0.31416988 20.470472 -15.820233 -6.929376 -1.2030007 21.402147 8.883617 4.1751328 7.4352856 -14.087782 -7.0790186 17.438004 -28.005018 24.45838 5.4967804 -14.092251 14.329178 3.449627 5.621098 -22.326641 17.540506 30.269285 0.5969896 11.018923 7.963579 11.248996 18.188496 -2.7127159 -5.970962 3.0450127 12.298922 9.903134 -3.341265 -10.262696 21.19201 -18.424885 1.2513969 2.0531673 3.7366755 -14.543813 5.63451 5.165591 -2.218318 19.348007 14.470158 12.0193205 -10.282696 -23.488123 0.8706062 -13.94472 -8.036955 -8.039827 -5.7107563 29.655798 11.286947 -12.407542 -7.026779 -3.249228 6.953324 7.104372 -3.6353145 -8.745613 -1.1922048 8.678147 16.906664 0.47677258 8.6776905 -9.539511 9.127166 -15.233799 -0.855689 9.365359 -3.2202814 0.41531932 -9.2635355 11.834734 1.1208816 11.643434 8.424968 2.5528438 -1.535229 -0.6930554 9.11262 8.390787 -1.2840285 8.721404 8.704169 6.1599894 -4.386278 8.216327 20.515665 15.051021 1.1944473 1.3006858 -7.120379 1.9500936 8.406549 5.7036223 -7.059983 -10.2223015 -13.670888 -4.5320163 11.711137 6.008057 -9.59715 0.67502975 -5.572201 4.9128156 -12.476431 -1.2145057 8.320216 -10.136044 -13.5375 -14.874805 -4.538392 -0.95945555 9.764517 0.9362008 -4.4784384 14.699505 4.1387024 2.896437 5.2546043 13.213573 3.2552974 -10.087218 -15.510399 -5.8354516 -13.538353 -11.549768 -1.0144227 5.2360926 -2.520583 3.4950767 -2.3932376 -5.433478 -13.547003 12.308334 7.6033463 -4.456519 7.870963 8.029986 15.3607 11.942589 -18.093098 -8.794965 2.3842235 -15.384485 0.8279051 -4.359219 -3.8774312 -10.389848 -10.3622875 4.639214 -5.612768 14.802657 4.1077123 -5.1588373 -1.668606 -2.0002618 2.4426663 21.77666 4.151778 3.7102122 -5.497384 -3.8467805 -2.4638093 -17.182718 -10.458388 -2.4503305 8.57499 4.462162 -18.268888 -24.96384 -8.040711 18.23097 3.0913634 1.2826619 -7.519373 31.365524 -1.0440307 -0.93724704 -25.728592 4.5877185 -10.303596 -1.5576612 14.393859	Eribulin is a fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is a macrocycle, a polyether, a polycyclic ether, a cyclic ketone, a primary amino compound and a cyclic ketal. It is a conjugate base of an eribulin(1+).
70698391	0.9830748 3.8557124 -1.931303 -4.0014405 -0.16221635 -3.1556506 -3.1883078 3.4067247 -2.1744847 3.0075557 4.874058 -6.3746934 -0.92002356 3.8600523 1.2710855 -2.2390473 4.4775443 0.95832896 -8.661722 2.7186487 -3.1306498 -5.1306896 -3.5465217 -6.511085 -1.9975139 2.514428 -0.416798 8.913771 -2.6495957 -5.2169666 1.5781186 -1.5478724 1.739238 5.870418 3.3201895 2.7760365 -0.8078904 7.018043 -2.7431462 0.4793722 -5.146889 2.7562284 4.586502 -3.5287511 -4.4961486 -2.2911966 3.0131721 -0.77456224 -1.6412394 4.603766 5.809546 -1.0185652 4.514155 3.1381874 0.6521826 1.1880255 -2.0199733 -0.11568237 -2.0491927 -1.3968225 1.4151807 -4.075617 -1.5327414 8.059212 -0.61253196 -1.0969903 2.3369484 -0.24773741 1.4917402 -0.16877681 -1.3513796 0.6523111 -3.3093092 2.0668027 0.07492608 -1.2861341 -3.2076936 6.234215 4.0381436 3.961429 -1.4525006 -3.0189512 0.3580367 2.6565216 0.05072707 -2.7735293 0.5120987 -1.2344725 8.647763 -3.3698547 0.08594428 -1.6376619 0.01697737 0.16480413 -0.28337964 1.4847883 1.1259232 -0.86803293 -2.7402842 0.17240998 1.2496574 -3.746411 -5.4159284 -1.7710751 1.8050812 4.7882814 -1.6669605 -4.678679 0.52913284 6.617324 -4.010438 1.1145737 -3.4381366 -2.1258516 5.9449058 -3.563015 1.6169367 1.1980411 2.9527707 7.0342064 3.1477208 2.0979369 -4.852131 -0.7829468 6.5889072 -10.135924 6.3727546 6.1599236 -1.2102382 3.8366036 4.1246448 -1.5118656 -6.3197117 2.84256 6.8581204 2.8632073 0.6553127 0.028877094 7.15796 3.734293 -2.8118598 0.42682016 0.11991796 4.0461884 6.9276333 -9.023155 -4.1856594 5.736404 -6.369322 1.2201976 3.0368376 -1.9440818 -7.245768 1.4988693 -0.62408614 0.9473814 5.22437 4.07463 6.4416957 -4.729682 -5.8371367 -0.71645874 -4.084495 -3.2369227 2.2923462 -1.6273587 9.878484 6.118695 -5.6783557 -1.5200061 2.0068934 2.8808916 3.724789 -1.5296919 -0.97512937 -2.994856 4.990177 2.4536428 -5.914958 -2.197189 1.4717222 0.40664816 -6.561514 -0.20535615 4.4773927 3.000208 -4.4149065 1.0302995 1.0479175 2.2220979 5.995689 2.056425 -0.3538118 -1.6740243 -1.3760716 -1.2039189 2.8000019 1.7668059 2.152056 0.17215902 -1.9942153 -1.7430204 1.6659276 5.642651 1.6168895 -1.3167802 0.6502759 -0.48478436 3.1220758 2.8309205 -1.9572312 1.905052 0.5575153 -5.015644 4.4998446 1.2915428 -2.2550454 0.06883472 2.191372 -1.1490912 2.6850746 -3.5669909 -7.380583 0.047832936 -8.5359745 -0.8686008 1.2525331 0.861187 -0.992857 2.3803773 0.66343373 5.2370095 -0.55344963 -3.267719 -1.4331874 1.5001172 2.3856082 0.96197057 -3.3424168 -3.583213 0.5210655 -2.3714833 -2.1081629 0.45013332 -1.0445069 -2.4798098 2.8166432 0.7302601 -4.176944 1.2225795 3.386328 2.477453 1.5770385 0.89580476 -3.0853193 1.2165587 5.0926914 -5.7631083 -1.924944 -4.849346 -2.48965 -3.7062984 -3.448441 0.3798107 -2.8537695 -1.9543195 -0.32037237 -1.4254117 3.2920446 -0.22152044 -0.16810447 -2.3698113 1.658916 5.7242217 8.369028 0.58699334 -0.5390733 1.568704 -0.20485672 -1.283953 -8.032977 -5.353231 -2.5697849 2.7913551 3.1986654 -2.7149615 -0.83126396 -1.2015998 7.695521 1.9892678 5.27728 -0.68380326 9.21925 -0.28843993 1.498349 -7.601411 2.4379869 -1.1014276 2.75454 5.8916316	6-[4-(5,5-dimethyltetrahydrofuran-3-yl)phenoxy]hexanoic acid is a monocarboxylic acid that is caproic (hexanoic) acid substituted at C-6 by a 4-(5,5-dimethyltetrahydrofuran-3-yl)phenoxy group. It is an aromatic ether and a monocarboxylic acid.
447364	0.13976935 4.2818747 -0.40816993 -2.8005838 0.79727244 -6.155557 -2.753948 3.1930718 -1.0107064 1.9164056 4.71682 -5.273645 1.0410213 3.1907618 2.3090591 -0.9676441 0.7449937 0.2721831 -5.2861037 2.995469 -4.2755656 -4.486225 -0.27987963 -5.0909243 -0.58165365 0.07185531 0.08680934 3.9683528 -2.3410964 -2.8954558 -2.3939226 -2.1580539 2.5225596 2.342268 -0.2461437 4.3271985 0.12919024 3.8701124 0.65621555 2.8528306 -3.0214887 -0.60143447 0.83499146 -1.8683779 -1.3667461 0.53617793 4.86654 -1.9714999 -1.7075986 2.4943259 4.5300007 0.22994411 2.3295894 4.224552 0.353543 -0.41170534 -1.0417778 -2.02709 -2.6331074 -0.090040885 0.14181831 -1.5063922 -0.14888495 0.49715728 -0.42056617 1.2226186 1.7070947 1.5890424 -0.06176363 1.5414791 1.7695805 -1.0934289 -0.070500486 1.2234771 -1.6476585 -3.5592082 -1.9634976 3.0942562 5.5281405 1.9014626 0.37964812 -5.0175767 -0.925998 0.16813003 1.5453863 -2.3172786 -1.0780926 1.1647577 3.1320732 -0.18139423 -0.6207534 -1.3176004 -0.25939876 1.0847515 -0.20921779 1.2801046 2.173023 -1.8926866 -3.4783473 -0.14560264 -0.19425479 -1.5055025 -3.8322926 -2.1327646 -0.3635525 -0.1276528 -0.34536695 -3.003712 2.7771175 0.2868122 -4.399223 -1.1599908 -2.179371 -0.5216296 2.080308 -2.1354406 -0.04703951 -0.30325526 0.82138276 3.9951944 2.8668063 -0.15542935 -4.5092764 -4.1741853 4.4984517 -3.0010464 3.1177838 4.492357 -1.3441623 0.77404165 0.83190835 -1.716639 -4.4339805 1.1787786 2.8722644 2.8954186 0.047545537 -4.1430197 5.585448 2.0159078 -0.04472328 -0.52186835 -0.9220649 3.561318 6.8759418 -4.399054 -1.0762045 3.8668401 -2.816679 1.1565973 4.4012356 -2.6686776 -6.2467647 -0.96484095 -0.6586206 1.6370804 4.329288 1.6394435 0.7229275 -1.5385357 -3.7440572 0.3884154 -2.661238 -1.4616845 2.7874506 -2.8804467 7.059517 2.9471955 -3.6526334 -2.9341195 1.5299857 1.7157501 4.7757254 -2.1219442 2.6532614 -0.9083597 6.558722 2.1391408 -3.4340947 0.805898 3.6781802 -1.4525868 -5.275554 -1.1927618 2.1886652 1.1724527 -4.5232596 2.2257047 -0.18289244 0.7726697 5.1722407 1.9877244 0.01583915 -1.636751 -5.961518 0.17928705 2.552793 0.08096295 -0.61464095 -1.8026941 -3.5109975 -4.786924 2.1694427 2.6432042 -0.93211323 -0.90918344 1.2961069 -1.063936 3.4295404 3.5891933 -1.6390094 4.108226 0.2888518 0.63335085 3.1049013 -1.4998548 -2.8467925 -0.0988833 0.5385383 -1.8113616 0.827962 -2.4916167 -4.1522098 0.020052254 -3.7223084 -0.81988794 6.233893 -1.9276419 -0.0068937764 -3.558838 1.5342623 5.5458283 0.53715813 -0.78828984 -0.523269 0.7317182 -1.3884171 1.2150406 0.5944849 0.13888042 1.7645928 -3.2208533 -2.8755407 1.1225713 1.6193501 -2.5808966 3.1743517 0.38970643 -3.4377627 1.6833519 1.6995114 4.768549 2.0151923 -1.0320934 -4.214416 -2.0099819 3.7799551 -4.1169415 0.49010864 -5.2699585 1.5475851 -3.8477564 -1.1613209 1.8945647 -4.1755466 -0.47141287 0.4765142 0.7389126 2.1187656 2.2126393 1.1467705 0.79221344 3.1568835 7.023252 6.705967 -2.1889286 2.891397 1.4645867 0.43299156 -0.81138235 -5.7639875 -3.2593462 -2.4636533 2.1853535 4.03756 -2.7668414 2.2576814 -0.116589226 3.421837 -0.35774684 5.3128543 0.46244705 3.3517888 -2.6548288 2.5786562 -2.0654657 1.1400776 -1.047193 3.1591406 2.483747	(4-hydroxy-3-nitrophenyl)acetic acid is a monocarboxylic acid that is acetic acid carrying a 2-hydroxy-3-nitrophenyl substituent at C-2. It has a role as a hapten. It is a conjugate acid of a (4-hydroxy-3-nitrophenyl)acetate.
477468	-10.180574 20.744865 -13.1438055 -2.5872464 -2.487046 -29.109154 -17.22847 5.0701146 -3.8138156 8.32358 10.266256 -27.141232 -7.238504 22.041298 3.6766515 -1.0848724 8.271767 2.1280608 -42.239914 17.819653 -23.30401 -20.76724 -9.719041 -23.645828 -8.4876795 5.5835643 0.90477973 25.095936 -12.853138 -15.00567 0.1584073 -9.499411 8.757502 24.011995 17.511133 13.006651 -7.4237914 8.439537 -9.707564 0.8752583 -9.8549385 7.1345534 -0.17461723 -4.7151074 -14.826129 -11.515838 15.4484005 2.3709111 -0.56829774 24.044558 20.131903 -1.1259732 16.396887 9.410865 2.0110846 -0.7471574 -6.5430617 -0.07560013 -11.627305 -6.4159756 1.1790808 -7.81522 0.58820915 17.27967 -10.360514 0.1437037 13.281066 11.670843 -3.0945663 3.5386746 2.527502 12.101717 -15.020273 -1.6146867 -1.8630308 -11.099767 -24.89478 31.9422 22.782795 25.27124 -4.217675 -19.822681 3.404476 17.131552 3.5142212 -10.92366 12.067711 -1.0322168 37.26236 -15.22598 -5.737556 -17.697601 -3.8984547 7.180355 -7.942725 14.297874 7.1058125 -2.268091 -12.062285 -0.093417116 0.5872828 -12.548185 -31.515175 -8.526383 28.571064 1.7561861 -5.3701982 -6.8196025 -3.5512168 21.445768 -20.50972 -13.383222 -14.022569 -6.584498 31.845848 -16.17158 6.1210885 8.632054 15.901642 24.25673 9.905132 -2.666492 -29.60038 -8.456211 26.930975 -28.475943 37.34465 22.211727 -9.698727 17.139053 21.114681 -2.0863855 -28.99172 18.926125 39.16701 4.224194 7.693092 -5.8511577 21.09224 21.361929 -10.208649 -9.174061 -1.3272067 18.921434 39.449444 -13.149528 -11.420472 21.997015 -21.73499 -0.13816267 21.65414 -6.257767 -42.414356 4.441845 -3.1698554 -2.9253702 33.067898 10.642251 16.9461 -24.944952 -19.606071 1.4176362 -29.372492 -7.268082 14.962861 -14.570892 44.947746 18.44799 -17.145395 -14.577511 -2.1848176 13.354911 24.196424 -7.776482 -0.74254525 -9.203194 22.176609 24.82003 -14.314176 2.5826666 2.404689 0.60166585 -22.640308 -7.9841304 16.262802 -7.480713 -7.2741838 8.871581 12.225587 4.09421 26.47674 11.024571 6.5956726 -3.0665374 -12.509266 6.1481905 13.496445 5.132527 -0.7407032 1.1980823 1.7976604 -24.793749 12.020188 19.429869 9.094616 8.402658 1.8431532 -10.728102 12.119406 10.989577 10.0817175 10.842405 5.13157 4.003897 14.089767 15.032618 -3.1405258 2.9412744 -7.1070747 -10.952257 9.508142 -30.18296 -16.77001 -2.1052742 -32.86743 -12.417613 5.989463 -7.9762144 -4.2366037 -0.58738375 2.5081933 20.308018 7.2034173 -3.5749545 -1.7211418 -1.3103366 11.423361 3.1054616 -3.229767 -9.67999 -0.059260126 -19.711147 -11.008817 -0.14095551 4.422795 -9.517956 10.204267 -3.252387 -11.825245 1.0634809 23.445961 17.258503 1.304576 11.554086 -13.026994 10.048529 17.258398 -23.065845 -3.5335917 -11.058588 -6.248947 -15.726118 -19.503582 6.430988 -17.486547 -2.4988625 0.8183601 4.8883724 14.493108 11.920433 5.749017 -11.719933 -6.5263343 19.426521 34.904675 -3.0200925 5.6171346 -0.24119774 0.7495557 -9.682085 -28.435953 -18.176111 -9.727625 19.839712 23.898819 -18.519173 -3.054942 1.0478892 28.099005 1.4540524 6.2517095 -12.3937 38.513977 -14.434465 3.47442 -28.5924 6.852061 -4.9217806 4.103023 15.808406	Micafungin is a cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It is used as the sodium salt for the treatment of invasive candidiasis, and of aspergillosis in patients who are intolerant of other therapy. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug.
3806114	0.95682335 3.2310512 1.7445613 -2.5888937 -3.6628575 -6.08435 -1.064798 1.1561786 -0.76686984 0.9735546 3.507904 -3.1463256 -0.07320411 -0.65738285 -1.7621169 -1.1850617 -2.3435683 -0.37231016 -3.9711175 1.7327017 -4.8849363 -4.8535857 -2.309745 -3.4400563 -2.2294655 1.6191363 1.9733675 1.597479 -1.0233334 -3.3502893 -1.5371509 -4.1975837 -0.3437047 1.7145791 2.2259812 2.2264547 -0.64238495 2.0695016 -0.8811295 5.9136834 -2.8892002 -0.8457745 -0.16613759 -0.09336666 -1.4778111 1.791502 0.2772132 0.55515647 -2.9828825 1.627739 4.9063883 0.84636104 0.7425631 2.1652184 3.14814 0.49749386 1.7100481 0.5535369 -1.1031228 0.34568417 -0.05434961 -1.5345215 0.80204964 1.3102605 -1.2733207 1.3995967 2.8282702 0.34815353 0.12548871 -0.24607033 2.0692852 3.346807 -2.7747784 -1.2063475 -3.3329284 -1.2290788 -2.611821 -1.1857864 -0.5817839 2.3102148 -2.539394 -3.9417455 -0.9618355 0.29822835 1.0490973 -2.90814 -0.16647708 4.037598 0.7664951 1.6132612 -0.6423051 -0.91980463 -1.4090339 1.7323656 -1.4259226 2.7512493 1.1591353 -0.64114356 -2.8599126 -0.101395026 2.602023 -0.9125524 -2.718357 -3.1382236 -0.88069195 -2.2664928 -2.2047284 0.43372113 -0.38821635 0.8838923 -0.8272453 -2.8689237 -1.279813 0.6501758 2.7758367 -0.3884016 0.60560626 0.3813731 2.341258 1.061172 2.3516805 -0.99280167 -2.8491 -1.6712241 0.22339314 -1.648576 3.1959553 5.154441 -0.47243297 -0.37295583 2.8768487 0.7632929 -3.3558898 1.3138931 3.1195176 0.43635428 0.25414473 -1.2527664 5.269943 -0.9571669 -0.6330516 -0.4096551 -0.11774543 3.6639767 4.577417 -4.0430136 0.32043898 1.3506117 1.3717782 0.19832042 -0.2799471 0.9679028 -3.8053064 -1.2696869 1.8815565 0.7722791 3.9328363 0.86832225 1.4199809 0.048829094 -3.6522138 1.5820016 0.2446892 -3.168964 0.6762136 -3.5935159 4.1082244 0.50121087 -2.1864738 1.3927033 -0.70164865 2.751063 0.91339064 -0.27693057 -0.4603057 -0.3338164 4.291663 3.8525252 -0.62797004 -4.930744 2.2384167 -0.37426695 -4.00471 1.4406258 0.2117685 -1.1577743 -2.0612674 0.6850828 1.957212 1.99938 3.1650434 4.4852867 1.4508861 -0.80850613 -1.9358245 1.3563521 2.0379782 1.1113317 -0.92580867 -2.0327184 -2.5278633 0.8357602 1.7726154 2.3079278 0.8843746 -0.849975 1.5887132 1.1051649 2.7089033 1.8751763 1.1604743 -1.4338596 -0.65380526 1.3193021 1.8549263 1.0132916 -3.5495653 -1.2602459 1.5367948 0.21917899 -0.05140304 0.86054844 -1.3430399 1.7400609 -4.6597033 -1.0001851 -0.21140352 0.9769608 -2.8227253 1.6467724 0.46206012 2.9099474 -1.9715406 -0.3356218 2.3076785 -2.150344 1.6355803 -1.5633893 -0.75572205 -0.5517819 1.6025838 0.012055986 -0.51445913 -0.74446607 3.340004 -1.5440537 -1.0980074 1.52848 -1.4401191 0.6913587 3.3863773 2.0665772 -1.3829656 3.0027645 -1.393655 -0.10968253 2.2282164 -2.1690645 1.3209841 0.75896853 1.769414 -2.4825811 0.53810674 -0.63261396 -0.89814436 1.6645943 1.2672828 0.3413314 3.5504758 -2.8711164 0.71545184 0.55560684 1.1282864 3.4389257 4.4516387 1.782428 1.886488 -1.9578388 -2.198005 -0.81141603 -1.1681021 -0.47031415 -1.7057183 0.002986337 3.9305902 -0.59914947 -0.24007344 0.2765262 1.8166579 0.47848368 5.7110796 0.19442217 3.2508094 -4.022883 -1.370629 -3.3865323 -2.2989411 0.26674455 4.390407 0.91768014	2,3-dihydroxybutanedioate is a tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a tartrate and a C4-dicarboxylate. It is a conjugate base of a 3-carboxy-2,3-dihydroxypropanoate.
131801236	4.580588 12.22692 3.5880585 -7.8176622 1.3714411 -9.695205 -3.708696 7.334936 -3.653879 5.8196115 9.58528 -8.36476 0.9664378 -1.8310325 -0.8439151 -3.914493 1.3886731 6.298464 -15.796881 3.0557964 -7.5732923 -5.9471903 -2.0417314 -13.834554 -6.741861 6.445311 1.0967883 11.4288225 -7.387135 -8.254602 1.1725513 -5.7597113 -3.8566282 7.925376 12.128741 7.909213 -3.5020719 16.229298 -3.1935394 5.0213165 -3.408198 -6.821582 -3.2550945 -5.9023037 -12.39768 1.5291579 -1.0058864 4.9845257 -1.3885736 8.493447 10.870065 4.858312 7.9725 6.509794 7.4711375 -8.514383 1.8238602 0.5101355 -2.30225 -6.7425036 -0.5583801 -13.96141 4.882014 16.816027 4.7410073 0.30925488 2.8583353 -3.5055995 6.830496 -1.1778293 0.86610305 1.3946505 -8.448046 7.0566673 -3.2764015 2.3928895 -5.5245337 9.734009 3.5376492 4.2616224 -8.114679 -2.1539726 1.3944604 7.6363363 1.8926872 -1.7135448 7.225736 6.5052185 17.380148 -8.129056 1.5069937 4.518433 7.2452335 -2.124007 -0.8284945 0.7949006 4.46586 -1.2283431 7.1620135 6.756079 8.814476 5.5679617 -8.049985 -3.1995203 -9.403197 3.3034878 0.4964238 1.9480997 4.1574597 11.054045 -6.337516 1.7316042 -11.681019 -2.4193265 3.9279332 0.13803682 -6.4649296 4.8903985 8.1009655 9.714914 14.520839 4.3248177 -10.329118 -0.656986 6.6463575 -18.657389 11.826756 15.747322 -1.4919217 10.868216 13.067834 -5.606194 -7.5076256 7.2799754 13.178043 -3.6234295 4.5439386 3.68115 18.916815 2.824098 -8.0836735 -0.50113136 -0.6781366 6.852745 16.83761 -20.346004 -4.145992 16.00625 -12.486052 2.7141354 5.3213177 0.82984823 -12.807031 3.377312 -5.141959 5.653184 9.587211 16.077417 20.178825 -3.5594215 -14.444775 2.6661286 -8.745939 -8.355942 10.466941 -0.5587731 12.447874 9.456395 -8.32172 8.928414 6.7850986 12.280263 1.1424613 -0.69263613 -4.338534 -0.78309786 19.765785 8.059604 -10.8416 -13.368565 -0.26407415 1.3772091 -7.6946626 1.8790076 9.460421 5.228192 -0.25273645 0.69261134 6.5886054 8.505458 3.2169578 16.927563 -1.6459087 -1.299872 0.48404837 3.4293928 4.3403664 6.6581326 2.87468 1.7394273 -8.243706 -1.2586535 5.9593987 6.253578 4.699357 -6.4346194 -0.26380554 -1.1066718 1.6361873 3.522692 -2.8104331 -0.5733939 4.4109545 -9.4128475 -1.5812287 0.12389663 -6.189066 -1.2578211 14.4868355 -5.173989 -5.066508 6.8425717 -5.275503 8.058787 -22.332842 0.4835708 -7.8050313 2.9582448 -6.1440473 7.3727956 2.8347075 5.1524415 -5.21444 -6.747728 2.1524997 -1.065934 15.376396 -1.0352004 -8.638799 -3.1869771 -0.15342195 -2.1576319 4.641135 -5.4314375 8.569331 3.807199 -1.0279408 -2.9511735 -2.9502547 10.489088 8.424395 0.84445083 -0.10465184 1.6587504 2.257226 -4.229443 7.7924633 -11.825094 -7.771326 -2.607886 2.9697175 -7.534366 -0.082677364 -5.74398 8.167478 -0.8768417 2.8561096 -6.295261 9.6387615 -6.5093274 -3.8735125 -1.8361752 0.74452925 -1.1166434 6.774716 17.827353 -4.8423867 -9.276642 8.748243 -2.6445024 -3.891442 -0.8159231 -5.081666 -1.7178065 12.720077 1.9786682 2.0712326 -2.9782643 9.162596 5.4092255 9.634694 0.23593442 10.573902 -3.9180937 5.37372 -9.389693 1.6645979 0.80888784 5.5665135 7.414058	(S,S)-3-oleoylglycero-1-phospho-1'-glycerol is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the primary hydroxy groups of (S,S)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (S,S)-3-oleoylglycero-1-phospho-1'-glycerol(1-).
49806720	4.4400477 7.9915104 -4.4729776 -3.7354774 -0.6060747 -3.7766318 -14.853704 2.5149326 -2.7897985 2.2373347 9.711169 -10.665005 -2.1739585 17.778234 1.4834836 -2.342715 13.683578 4.356448 -11.220473 7.5002294 -5.1326475 -1.234061 -6.8554354 -9.044589 -2.3740957 -1.8907615 -1.3265587 16.266844 -5.2328835 -6.083909 1.802325 -0.424739 1.9837996 8.327827 6.160436 1.7950962 2.76199 6.75967 -2.37985 -6.6095457 -3.9090183 -0.49036625 6.909492 -6.7548747 -0.40275654 -3.1907456 9.536516 -7.4535336 1.9355923 1.1497321 8.240695 -3.174263 4.4392695 3.5073273 -7.8314123 1.9132193 -4.224005 -2.3126347 -6.9608464 -2.5802557 2.3701086 -1.5458052 -5.170814 9.551422 -1.4755844 0.5296229 -0.90152013 3.6031408 -1.2418423 3.71071 -1.4855816 -0.72247237 -1.9111938 -4.124226 -1.5170906 -3.0617623 -1.7046257 16.126717 14.675339 13.535382 -0.5301877 -6.591941 0.12949128 9.889344 0.29402143 -6.484011 2.4592912 -4.8184524 16.36669 -7.5580115 -2.3795736 -6.8810415 -5.2333293 -1.3906673 -2.34112 7.717446 -4.0911164 0.41961822 -8.580181 3.9278224 -1.3166767 -11.588301 -10.201935 -1.3140444 5.963104 5.1518707 1.1729708 -7.248621 -2.9524815 7.750764 -4.4799294 -1.9843338 -1.330588 -3.3162177 15.279165 -7.7606215 0.52845705 0.9104581 6.329847 12.029522 4.6709094 -3.0052428 -7.8624372 1.2184246 12.80569 -12.319272 13.25327 6.4005427 1.1529591 7.5811825 5.5351744 -3.2194998 -16.861973 6.2232223 15.093015 5.6726184 2.315551 -2.425813 4.418262 12.238288 -5.4785295 -1.0292641 3.6551154 4.9165177 7.8747473 -4.133603 -10.00617 8.386816 -9.41065 1.7868314 5.9073586 -3.5658574 -12.901976 1.1140369 -1.2199423 -1.8116826 3.6957762 3.31011 3.361406 -7.2874293 -3.144798 -0.97633857 -10.989319 -4.935044 0.75935966 -8.26247 14.523617 6.3538723 -3.3941095 -5.821352 -4.792641 -0.053370275 8.809861 -6.263422 2.1978917 -3.0771224 1.1388566 2.7595048 -6.5244865 4.3064785 6.8921895 1.9745123 -4.603247 -3.1064475 7.4299335 -3.230579 -8.211817 6.994215 -0.12045787 2.964671 13.942197 -1.4687687 0.364044 -2.7947397 -6.0668917 -1.6404588 3.3786306 -3.3356998 1.5075674 1.4040133 9.179628 -7.123132 2.9343443 2.600446 2.7334316 7.468211 2.83324 -4.7672844 4.7959123 5.6470766 -0.16492034 9.519154 0.5955577 0.9691484 10.287374 0.34997427 1.6415303 -1.1462517 -6.366137 0.46591446 9.087278 -13.330655 -8.099254 -9.194541 -6.501097 -3.0596192 4.661045 -8.658817 3.8951554 -2.2169423 -0.66034544 6.716855 6.2816176 -2.9639883 -0.17275563 2.851814 -1.1903973 3.073175 1.7831899 -3.290354 2.6665766 -13.999257 -10.517544 1.4643924 -5.7838626 -4.451046 6.9908986 4.2284527 -8.273083 0.88051414 8.68852 7.717214 11.715671 -1.657607 -6.2413025 2.7675905 7.6623263 -8.40604 2.062917 -13.071932 -3.3797581 -3.6494305 -11.540166 5.1388745 -10.89247 -2.2587547 -1.704218 -0.5439246 4.924547 4.461296 3.0657105 -3.945483 -0.728915 15.136959 17.336147 -7.462276 1.1664896 6.0761337 -6.6678147 -6.8237176 -17.074915 -9.927217 -10.199865 8.254135 4.85491 -6.9034348 -1.6127386 -2.5561213 8.298081 -0.63937813 2.1570866 0.67480177 17.474186 -4.731596 2.591258 -11.792083 1.3323202 0.35388848 0.89592654 9.423576	Alectinib is an organic heterotetracyclic compound that is 6,6-dimethyl-5,6-dihydro-11H-benzo[b]carbazol-11-one carrying additional cyano, 4-(morpholin-4-yl)piperidin-1-yl and ethyl substituents at positions 3, 8 and 9 respectively. Used (as the hydrochloride salt) for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is an organic heterotetracyclic compound, a member of morpholines, a member of piperidines, a nitrile and an aromatic ketone. It is a conjugate base of an alectinib(1+).
126843493	-0.53255355 2.8143287 -2.4341524 -2.3369565 0.4708714 -3.0468102 -3.7195935 2.4101317 -4.440264 3.4698617 5.0114183 -5.302764 2.1823668 0.0197922 1.6458106 -3.4658496 1.4091417 -1.2900946 -6.911197 3.07725 -2.5530345 -1.3014416 -0.7906402 -3.747997 -0.97715336 -0.25877893 1.0564961 3.0423195 -2.760776 -4.5107512 -1.256021 -0.4199547 1.9073542 3.4797907 1.5109189 2.6583064 -0.45342666 1.8258141 3.1137135 2.153015 -2.1024225 0.85641336 -2.2211213 -0.26305357 -2.1098206 -0.49752963 2.7879071 -2.3778007 -2.1682317 1.8573322 3.4589262 0.6142576 1.2201228 2.5635996 0.8919791 0.03659974 -2.0423894 -1.3878021 -2.340731 -1.3233458 1.1016301 -0.6156733 1.3432198 -0.14087734 -1.9115208 3.0874743 1.7781134 1.800277 -1.5404036 0.42872477 2.460595 1.0886273 -3.8357816 0.7833428 -2.4667385 -1.1614479 -4.182318 1.7606803 3.3658328 4.714998 -2.1409893 -4.1405787 -2.2379203 3.5415099 1.0263833 -2.358262 -1.3869536 -0.11764935 3.7103174 -0.67359084 -1.5299329 -1.3536085 -1.0018337 1.8905843 -0.30768204 -0.69854033 1.0853468 -2.8745143 -2.2930415 0.6381596 1.3110759 -0.85009253 -3.2709591 -1.5635113 2.6991177 -0.44171336 1.0254378 -1.7027746 1.2287253 1.7030783 -3.740963 0.268642 -2.9791703 -0.6403765 2.864361 -2.0703046 0.87347484 0.9056269 0.65998745 4.0819564 1.1964929 -1.6429689 -1.4603255 -1.4450805 2.853262 -3.4121413 4.1951656 4.369141 -0.90416175 1.9304436 2.8317628 -0.7264329 -3.2217355 3.3214715 2.058388 -1.1506274 -1.7288282 -3.9826148 3.4609885 2.5661716 0.31514567 -1.7001009 1.5702019 2.869945 6.075333 -3.56203 -1.9345673 4.119129 -4.4727182 -1.183673 3.4146042 -1.6675462 -2.953698 0.5821037 -0.6346363 -0.49059173 2.2706664 1.2185411 1.5560195 -3.009807 -3.011806 -0.6119269 -1.5760989 -0.76476806 5.6994753 -2.3477182 6.583402 3.351605 -2.0008745 -2.669921 -1.573975 1.2137387 3.3512392 -0.6460405 1.7207056 -0.62072974 4.220189 1.0919452 -2.8418653 -2.089469 2.9066083 -1.6352997 -3.0450635 -0.7923146 1.7427975 1.1686596 -3.8683972 -0.5779113 0.67412436 0.5997746 5.898738 0.80361426 0.6636757 -0.59335506 -3.6216888 1.1014605 2.852361 -0.76430863 1.5109928 -1.392261 -1.1791488 -4.66089 0.73364586 2.7798162 -0.1918917 -0.8727077 1.0591981 -0.39609915 3.915774 1.7737728 -1.3647014 4.3810534 2.060564 0.13702026 3.5078106 1.4417051 -1.4246895 1.9513086 -0.26628062 -0.49343598 0.9571575 -2.829326 -2.7655656 -0.92730576 -3.7727509 2.1732538 3.3094497 -3.0651536 -0.7486615 -0.23716669 -0.44202664 3.7808971 -0.9506552 -0.63862795 -0.713001 1.2517407 -1.1532295 -0.348913 -0.050400987 -1.365376 2.287311 -2.9223485 -1.6132579 -0.34276405 -0.33002436 -1.4361683 2.9586124 -0.8710513 -1.8323623 3.3401833 1.9799385 2.6039238 2.769463 1.9943441 -2.3258862 1.2289839 2.9937284 -3.6046207 0.15255444 -3.9032335 0.8649246 -3.50038 -2.4474938 0.54894394 -2.4940827 0.035530988 0.21761492 4.1484885 2.4616146 1.7363453 -1.2174019 -0.36943358 2.264567 3.5984802 3.2753463 -2.913949 2.354193 3.5807564 1.4371269 0.31199372 -4.5875263 -3.0144548 -1.6389577 2.447501 3.2956781 -1.4386897 1.7152065 0.4741693 1.6682326 -0.20141265 2.882621 -1.227864 2.0490038 -1.0471809 2.4088461 -1.4354204 0.82104063 1.9493326 2.0095465 1.3757802	2-((5-(hydroxyamino)furan-2-yl)methylene)hydrazinecarboxamide is a member of the class of furans obtained by reduction of the 5-nitro group of nitrofurazone to the corresponding hydroxylamine. It is a member of hydroxylamines, a semicarbazone and a member of furans.
11167	0.098128185 0.427169 -1.4243151 0.57108873 -0.507467 1.0164785 -0.9105483 -0.0067562833 -1.2908592 2.0100951 1.6351902 -1.6570305 1.6805634 -0.052103873 0.4901345 -0.9023971 0.98950064 -0.19584164 -2.9992108 1.5853504 0.0683479 0.94775784 -1.1850442 -0.71171206 -0.7879191 -0.04097 -0.4518789 0.5913978 -1.1861644 -2.564432 -0.7191281 0.67215616 -0.64947563 1.7652024 0.87277865 -0.55732703 -0.5043071 1.3082385 1.1635363 -0.82997876 -0.48179883 0.17672314 -1.1425372 0.467484 -1.1433454 -0.47359103 1.0455189 -1.246501 -1.7579882 -0.14252278 1.7331063 -0.37831336 0.25693476 0.6848485 0.66594696 -0.15686375 -0.8829353 -0.40478152 -0.54401356 -0.23966828 0.5728514 -0.6625785 0.5014635 1.7343962 -0.20087375 0.6449079 -0.13516316 -0.14996661 -0.43229485 0.45086253 0.3029969 0.25397336 -2.0021384 0.45458123 -0.834589 0.10819261 -1.1679051 -0.95246506 1.1135334 1.7805402 0.24629322 -0.44659033 -0.896802 3.103075 -1.2456841 -0.63171244 0.8797941 -0.067070514 1.1312326 -0.23510952 -0.03897064 -0.10695565 -0.93796873 0.31990087 -0.08739784 -0.039742976 1.1067736 -1.6733427 0.72186255 0.46288425 0.21415687 0.86218655 -0.2832628 0.6038296 0.09794959 0.46788853 1.5933609 -0.9196919 -0.8250904 2.1482258 -1.6967498 0.81663275 -1.1954331 -0.72903323 -0.5224917 0.5411153 -0.06017429 0.07370299 -0.6034378 0.8379569 0.5060755 -1.2437913 0.20470524 -0.5777253 1.1235287 -0.69605005 1.6613845 0.8812919 1.007171 2.1357965 1.3152015 -1.9344286 -0.36527985 0.7575068 -0.59218705 -2.0183785 0.18189567 -0.8200546 0.49327132 0.46534976 -0.64651346 0.4784028 1.6664732 -0.21604946 1.3523486 0.25245786 -1.5454549 1.2079194 -1.4246583 0.041658923 0.20749076 -0.7556282 -0.05575084 -0.20489389 0.42368552 -0.17879859 -0.7384516 0.9988467 0.48675543 0.15345162 -0.36771065 -0.5227449 -1.1681383 1.2344104 1.2020464 -0.86458355 1.5029193 1.2803776 -0.5028511 -0.6591985 -0.10600585 0.313728 0.401518 -0.18949637 0.6928535 -0.11607018 1.8685789 -0.07196286 -1.1736383 -0.6836161 0.41313326 0.6092306 0.8503909 -0.3273211 0.5290754 0.871276 -1.6240547 0.15520702 0.41330206 0.0017980151 2.4714556 0.69438577 -0.52247214 -0.3972745 -0.6627385 0.1588534 0.44487864 0.40829805 1.5940468 -0.4397477 0.35441273 -1.2857 1.166033 0.3013331 0.66541636 -0.57704955 -0.2836483 -0.538831 1.0145143 0.23733717 -1.2575647 2.2531939 1.6907072 0.25253612 1.5714025 1.3338438 -0.59950334 2.2163541 0.30169842 0.10176759 0.17722481 -1.6488258 0.286093 -0.57094264 -1.703722 1.1634053 0.87761784 -1.6538448 0.12707078 0.15168954 0.35761726 1.5144557 -0.5866917 -0.21506391 -0.47337198 1.0157512 -0.9291893 -0.15095206 -0.018620262 -0.4609016 1.7505755 -2.0990708 0.60877216 -0.44247645 -1.4294615 -0.41155782 1.6944225 -1.0269513 -0.6288546 1.3934827 -0.4118416 0.3422212 2.1860912 0.81257385 0.09989008 0.8454191 0.5653677 -1.530387 -0.2260736 -0.6430213 0.3657961 -0.19913092 -1.6162556 -0.9922362 -0.50014406 -0.33623582 0.5311799 0.99513054 0.9143228 0.029651895 -0.6362123 -0.5019871 0.88331974 2.1082685 1.1460919 -2.0967762 1.0536011 1.9080999 0.9827975 -0.7274256 -0.7620921 -2.2808099 -2.0951111 -0.10728608 1.8260854 0.058845237 0.55516934 -0.08970997 -0.11863881 0.74195254 0.4219995 -0.23146799 1.0226526 -0.6683664 0.90089417 -0.45787507 -0.026585694 1.5802388 1.1875278 -0.36426294	Methyl isothiocyanate is an isothiocyanate having a methyl group attached to the nitrogen. It is also the active nematicide of the pronematicide metam-sodium. It has a role as a fumigant, a nematicide and a lachrymator.
15993	5.4485097 15.4767 0.18091789 -0.03977569 5.395126 -17.09397 -2.300291 11.176181 9.453594 7.077507 7.80474 -9.698086 -3.5975275 11.929489 4.926018 -1.1706865 4.6943707 -0.1296116 -21.714834 10.285902 -10.472173 -9.006819 -15.488081 -3.3051472 -10.906442 1.0194812 -3.5684707 9.754452 -0.95932096 -7.467538 1.1704825 4.149985 3.6717887 5.2175245 13.9828825 0.74752367 3.2169871 8.8517885 1.0997813 -6.8631945 -8.529232 4.763782 -3.2600389 -4.9378333 -10.072415 0.69449 5.1388745 -0.5028485 1.3770651 2.8803222 11.392828 -5.102721 6.5391693 6.465422 9.995187 -4.1023755 -2.5176878 -2.6487892 -8.750042 -8.450654 2.2780488 -4.609066 6.3994985 9.569504 -4.6178703 -0.8362739 0.7491342 1.0498462 4.605925 2.510931 0.6536548 3.4412632 -13.724853 4.9248266 0.9472942 2.015356 -12.234809 9.506825 3.6218674 3.521692 -1.7582191 -5.6256423 1.4130529 4.056016 -3.462152 -0.19457653 11.690928 1.4890453 8.989088 -8.662418 -2.7766447 -3.7587667 4.352385 -2.2151124 -5.8384185 0.35150534 9.486754 -3.335903 4.2889023 -2.2480438 6.2194643 3.5862231 -10.610479 -1.1397707 2.9285607 -1.8289249 3.6725528 -1.6590238 4.382353 12.150131 -9.870616 -1.8494613 -2.3533201 -2.3126009 13.50838 -2.7212696 -1.1097583 -0.10458636 11.634433 5.2596674 10.964572 -0.4909501 -21.64767 1.5221474 8.500684 -11.445209 18.755348 8.155869 -2.8872 10.986185 3.9212487 4.260519 -13.463155 12.128526 20.232372 1.210132 9.977285 -0.70509195 13.567522 12.248976 2.147889 -2.0578754 1.4802508 8.560959 15.496069 -8.9782915 -4.3402243 18.38865 -15.57597 3.1905532 12.614332 1.6620514 -18.996538 -0.73597795 -3.6682932 5.1138372 14.697996 13.568839 12.114316 -6.485063 -5.185473 -0.9363757 -18.36648 -2.448505 1.7375189 -9.459626 22.195267 4.6810036 -6.691462 -3.95778 5.6080475 3.1073713 11.470829 -6.5854416 0.19294363 -3.3382006 11.467819 1.6836396 7.155853 4.6029787 -3.8459635 -0.32205153 -1.5700707 -4.0332 10.2135515 -0.96445763 1.9182122 -4.8690085 -0.48648906 -5.6271563 11.29308 4.6455393 2.245384 -3.256477 -4.4208264 5.5260425 -0.04464075 -6.101595 -4.7158456 -1.0982912 -2.486324 -5.5873218 9.505753 9.635363 6.3947716 4.507246 0.015437162 -5.3672185 8.202258 9.988695 3.9491143 3.7201858 -2.0043817 7.4677258 -1.9216164 8.13134 2.384844 7.1151834 5.9978976 -2.7245796 -4.2283463 -14.368027 -4.0157638 4.338579 -6.030189 -9.507019 -3.7929084 -2.7455618 3.188185 -5.031269 -0.38715923 7.542809 -0.36894116 0.6867004 -3.3032448 0.41195565 10.046135 -3.3550754 -2.760203 -5.42806 1.4830846 -4.395438 -3.468401 -1.2590483 7.8096848 -1.719041 -1.0675068 -5.1896224 0.6176379 -4.2680807 5.6261907 4.673403 4.703926 -0.08020832 1.2448326 8.10058 -2.281794 -15.102825 -4.7223406 -1.2399241 -5.1017866 -3.0594125 -1.6345417 1.8383844 2.3916776 -4.644342 2.384918 0.36888424 -0.027270481 -0.7332864 0.90796137 6.3658247 7.056659 -7.607271 15.794106 3.8329446 1.4565692 -10.764333 -1.751112 3.2309346 5.8200655 -7.6643476 -4.119324 -0.19071019 3.1861486 -12.679688 0.2855603 -6.5079007 2.5662208 -5.5928206 3.4153647 -5.3564563 7.9292626 -5.437767 0.8573528 -7.5215983 -4.73499 4.5072427 1.763601 4.593572	DATP is a purine 2'-deoxyribonucleoside 5'-triphosphate having adenine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-triphosphate and a 2'-deoxyadenosine 5'-phosphate. It is a conjugate acid of a dATP(3-).
22328017	-0.3167916 2.778172 -0.9711131 -2.959884 -0.54899806 -4.516627 0.06924963 2.7311738 -1.7130325 1.2705789 0.44955412 -4.7567925 -0.7450328 -1.0625744 -0.66726196 -2.0551193 0.6362246 0.3159083 -5.090101 2.3244314 -2.941979 -3.6934888 -0.43034112 -5.4912806 -1.2845459 1.647237 1.5228449 3.4534101 -2.5477629 -3.8399382 -0.83916473 -2.1259344 0.1690607 4.4058604 2.1390862 3.7882771 -1.2066523 5.421286 -0.56819683 4.4440413 -2.6578252 -0.13195226 -0.24138711 -0.5837238 -5.5749497 0.62796307 -0.69501626 1.7078317 -0.8145869 3.9427056 2.5459006 2.056651 2.0222728 3.2076955 1.9520422 -1.0549089 1.204468 0.37297183 0.46387935 -2.1204047 0.6692478 -5.1764274 2.778745 4.73682 -0.70636964 0.5069912 1.8399103 -0.056662217 1.4377073 0.014082104 1.7790614 2.2227497 -2.8702874 1.8254391 -1.6135675 -1.0377715 -1.7417697 1.8530173 1.1009445 2.0047238 -3.3015733 -2.8403199 -0.23200865 2.8349826 1.8725176 -2.5846858 0.18624672 2.6852088 4.152596 -1.0971329 -0.3904242 1.79519 1.0910262 1.4382596 0.37659973 0.6993139 -0.098034084 -1.3238513 -0.31606975 0.5790001 1.9626852 0.47341365 -3.4276962 -3.0807414 -2.1954377 0.95351577 -2.5591002 1.2863185 0.057571463 3.177179 -2.1374063 0.2966249 -3.9857922 -0.80358195 0.0639801 -1.2328573 0.45527336 3.021547 1.1257668 3.7025566 2.575513 1.5128541 -3.332452 -1.208727 0.33863544 -3.2481387 3.6921096 5.0119925 -2.1171877 1.0836622 4.2618217 -0.8224784 -2.9732418 1.5474665 3.4089997 -1.4301405 -0.025999054 1.1202183 8.608739 -0.14999072 -2.8433797 -0.35677797 -0.29522616 3.6245875 5.500066 -7.08629 -2.1665826 3.454829 -2.7438593 1.6132778 1.237093 -1.0847782 -5.0574336 1.4208795 -0.6477481 1.4408461 4.927264 4.5449967 6.0241017 -0.6420125 -6.127171 0.9320839 -1.4362445 -3.0378408 1.5789112 -2.160245 5.9668937 2.6167312 -2.627968 2.2271194 0.94565403 3.331033 1.8391504 0.59504926 -0.9928255 0.10651889 6.771176 3.8225715 -4.1243553 -5.2340307 1.8623179 -1.6358782 -4.258547 1.5631603 3.7633467 2.3396907 -2.9556544 0.6837117 2.479703 3.7240813 3.9601736 5.273695 -0.07854168 -0.8158151 -1.120951 1.2787833 2.835198 2.6381888 1.8519398 -0.84957904 -3.8950987 -0.042894952 1.3352635 3.2276387 -0.0012264512 -2.620048 1.2777241 0.26568675 2.0332627 2.009354 0.78277785 1.1104685 0.9593906 -3.0164666 2.2301667 -1.1055826 -4.1856713 -2.0731938 4.3299747 -1.5234649 -1.3746638 3.4789493 -2.4549794 3.890345 -7.3484516 0.45530105 -2.0473697 3.6918926 -3.129045 2.6440096 0.7553283 1.275292 -2.8206456 -2.3732772 1.1664567 0.22853565 4.456613 0.24361543 -3.1378467 -0.9858811 0.099059016 -0.22343725 -0.093451336 -0.4869317 2.9903505 -1.4459465 -0.28809273 -0.74179643 -3.0256515 0.8169923 4.766176 0.7752871 -1.9238958 1.6966757 -0.74711376 -1.1561587 4.6180844 -2.5631976 -1.7700365 -1.1795379 1.0483438 -4.2608385 0.24716969 -1.1923393 0.6335443 1.1750449 1.7615182 -2.465618 2.9449828 -2.6803513 -1.5574687 0.0956752 1.811002 2.366067 2.5494013 3.4862156 -2.3798232 -2.1988308 -0.24443802 -1.7172503 -3.7208161 0.906498 1.5662293 -0.9595198 3.3870602 -0.4326508 0.25697264 0.0074225683 3.2753935 0.16446574 4.7595143 -0.9806117 3.7506366 -2.2130497 -0.5313477 -5.541826 1.152429 -0.3787239 3.959085 3.2776358	3-hydroxysuberic acid is a dicarboxylic acid that is suberic acid substituted at position 3 by a hydroxy group. It has a role as a metabolite. It is a dicarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a suberic acid.
11237762	-4.441768 5.3277454 -4.1585307 -6.1720953 2.9975638 -12.397182 -10.087953 3.4384117 -2.1614711 1.5785093 10.970328 -11.740399 -1.0178821 8.616007 6.3376975 -2.8989038 4.6106343 -1.9880202 -17.910942 10.386092 -9.789555 -6.350272 -0.77344346 -9.3463335 -0.5907028 -1.1021109 -0.5430862 11.540068 -4.691762 -6.6103773 0.5828929 -1.5336314 5.9163938 10.413997 1.3258597 7.3887367 0.28701988 6.8034887 1.8845844 -0.113254204 -6.011624 4.599999 1.799184 -5.3016014 -1.9935844 -5.86103 10.730855 -7.363172 -1.851453 8.996348 9.38307 0.7051874 8.245679 6.04233 0.82071656 3.1818511 -5.2511764 -1.0024446 -8.409199 -3.9899957 1.106634 -0.5052513 -0.3772881 3.9623187 -6.610381 2.5654519 3.0630994 2.6317956 -0.66394573 5.473657 2.9675646 2.4190533 -5.669136 0.17281747 -6.3456936 -2.7024326 -9.18302 11.055678 12.098143 14.486137 -0.62651086 -7.2401295 -2.5706322 4.142503 1.3617293 -3.883878 -3.5411062 -1.1954457 13.3909025 -2.722182 -5.139275 -7.5200443 -3.6208477 5.47407 1.9053165 2.8549185 4.1003914 -2.2167575 -7.211073 1.9723203 -1.1738627 -5.8547134 -11.844003 -1.5810188 5.2247295 0.60120344 -1.6188594 -9.3099165 -0.1099713 6.35251 -8.956462 -4.01654 -3.7103376 -2.0024323 9.659762 -6.128654 6.038339 5.7484508 1.6234843 10.493662 6.043941 -4.5816975 -7.8437676 -3.5246954 11.781616 -9.095738 14.402158 5.896788 -3.1786225 3.7794387 8.009146 0.72323036 -13.033921 8.988233 12.198279 4.2162094 -0.2846905 -6.450902 6.536476 10.111885 -3.6765113 -3.7364683 -2.087002 2.939379 13.027221 -10.646684 -5.87773 6.9057007 -9.762906 1.2252496 10.968004 -4.0374813 -11.394235 1.7453526 0.40499753 -0.4619276 9.789367 -0.76910025 3.1917593 -9.815724 -6.064013 -3.2406058 -10.517733 -1.7050334 7.341169 -9.65236 16.073542 7.089072 -7.3336816 -6.737063 -0.29795998 -0.45111728 11.8072 -2.5109358 4.5950713 -4.5136356 5.8146214 3.8184075 -7.0979767 -0.38227296 6.807514 2.3712654 -5.7421656 -1.2562869 7.344056 0.6905528 -7.3928204 3.853805 -0.5201317 1.6423403 13.195134 -1.3634541 2.6469007 -1.4392498 -6.8424597 -3.9124317 4.9311266 -2.221451 -0.8485682 -2.569496 1.4615682 -12.835075 5.6833286 6.9130874 -0.52492476 4.4208393 -0.9078273 1.057925 8.147861 7.664231 -5.638894 9.079872 1.9126612 3.9860075 9.069429 5.056264 -3.994146 2.5142605 -4.5808163 -1.3323369 5.0755987 -11.45303 -13.210729 -2.5232205 -6.902202 -1.9543116 7.9720354 -5.336714 1.9132087 -1.816505 -0.11665832 13.585546 0.36871913 -4.152462 -3.1043382 4.6998568 1.1942074 1.125624 -0.62970406 0.16581447 1.6095837 -6.862373 -4.07524 1.2697198 -2.7897398 -2.9383628 8.992024 0.13805616 -7.243657 0.049919453 2.909158 6.7591 8.888174 0.12974703 -10.190582 1.9432296 5.591055 -7.386232 3.8417606 -8.412894 -1.2892616 -5.374234 -5.168666 6.0399766 -8.22997 -1.8805349 -3.007355 5.4512377 3.2312384 6.384066 3.133104 -5.9426603 3.5579944 13.116272 17.381258 -8.810008 3.0890815 4.317888 1.7659224 -2.1042094 -12.982492 -11.011194 -6.0918684 9.295175 8.032176 -6.37645 6.8344893 -2.8492103 7.600181 -4.1106834 7.591092 -1.7020555 10.932522 -6.314233 2.8962061 -8.275222 0.14893754 2.772497 3.0261855 8.000833	Lenvatinib mesylate is a methanesulfonate salt obtained by reaction of lenvatinib with one molar equivalent of methanesulfonic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, a fibroblast growth factor receptor antagonist, an orphan drug, a vascular endothelial growth factor receptor antagonist and an antineoplastic agent. It contains a lenvatinib(1+).
91828226	-5.318922 11.434654 6.8144145 -1.087841 1.3359494 -33.619 4.077424 -0.8385627 20.20663 7.689109 -0.5264596 -8.507625 -15.266423 9.201802 8.2097435 -4.567295 8.709512 -15.200835 -39.42437 18.724115 -9.483904 -26.291174 -19.166965 -8.9892435 -14.728058 3.7267787 5.3078413 10.195632 2.6040664 -11.03819 3.9936965 -3.3700695 5.5800023 15.095645 27.701412 1.2092614 -8.554636 17.22251 4.9586086 0.74742943 -18.162825 7.4925036 -2.7496338 2.1783905 -5.738445 0.12556407 -1.247299 11.959136 -2.1824865 35.41306 12.535812 -5.0965614 17.110998 3.1963217 26.240608 -0.00066782534 -6.1803055 16.778826 -5.824026 -4.114095 8.2076845 -12.302117 2.6196723 8.967251 -11.075113 0.6147362 8.166271 6.5325294 -1.3999411 -12.604543 2.0020924 8.019278 -18.20522 7.0501127 -0.13390133 -10.830668 -28.93264 18.355164 -1.4363515 3.8540008 -16.572021 -12.900704 -9.620126 5.126109 9.621259 -4.3594937 15.416711 4.732829 13.936452 -5.5784016 -2.4459708 -0.103210606 -0.1427854 7.3233976 -3.3196592 -7.621422 15.560887 4.709451 -0.33120137 -6.20886 16.318382 -1.0803617 -23.573748 -1.3008759 14.876103 6.3053546 -2.6200495 2.3652306 3.29531 9.2168255 -12.852757 9.942508 5.732273 -3.3768198 24.409346 -16.233406 -7.0268784 9.457808 17.241343 13.776678 15.476108 5.330247 -19.13598 -6.5119715 11.587315 -32.469967 27.70537 14.172035 -20.573524 14.534336 0.31434345 8.463811 -21.689222 28.161129 35.67827 7.0613585 8.419561 -5.6601725 27.837273 23.10133 -13.1017685 -0.3319027 6.1122737 8.069998 37.59989 -14.099937 -13.079238 27.802519 -21.383924 3.3990335 14.677511 6.7679296 -16.870369 7.3594165 0.54724514 9.32006 30.87975 17.027853 33.902287 -7.6389666 -31.71566 1.4286921 -15.439134 -1.7517368 10.257872 -4.8800654 46.68456 13.51995 -18.953758 0.30717653 13.582717 18.883976 14.5745 -3.7381253 -5.268125 0.7340225 23.685968 22.50081 -5.7290354 -3.6050346 -17.435993 3.663135 -16.914244 0.8654744 2.290909 -5.7471957 4.64377 -13.6332035 5.6516385 -1.5975487 12.228323 8.88521 4.6231356 10.735101 1.4809098 12.617844 3.2959917 2.2611709 3.8716714 3.879447 0.3267588 -3.2822945 9.022278 22.471897 8.309275 -2.0081341 -3.0781896 0.8324704 -0.7444985 13.19119 3.7288585 -4.351006 -12.312079 -6.2739096 -8.469643 14.741734 -4.7206545 0.05124034 8.890122 -9.94702 -3.386529 -0.28862903 -2.442148 16.38883 -7.1824064 -15.65948 -16.341267 5.7353983 6.870125 8.689177 -0.15851101 3.9744027 3.6470246 2.2703257 -3.838387 2.7122295 17.849007 -1.3916115 -23.383947 -10.569019 -5.055607 -2.0547843 -1.007627 -4.7023864 14.158348 3.7693748 2.79107 -12.053763 -4.803403 -3.1373944 6.089081 6.0416136 -10.316981 9.668876 10.45986 14.211116 0.46264923 -24.578869 -10.919887 5.846792 -11.355866 -11.185263 4.056766 -2.2734003 3.361415 -6.873696 12.089525 9.804643 17.173126 -4.0787754 1.5455374 1.3786036 2.843309 2.1562836 25.36109 23.937218 -2.9855986 -11.4369545 12.843568 11.456388 0.15928489 -4.286761 4.3620996 0.42782044 16.76829 -15.358367 -9.389314 -6.322708 20.339428 5.844633 9.804673 -10.846698 29.775007 -2.8488145 7.5679593 -25.99586 -4.493771 -5.946265 14.439782 7.187673	Beta-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino tetrasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues in a linear (1->3), (1->6), (1->4) sequence. It is a glucosamine oligosaccharide and an amino oligosaccharide.
122706051	0.760787 3.3494873 -0.88069534 -4.0925426 -0.3752753 -6.8228707 -2.6585817 3.7640185 -0.9264737 2.3221068 5.3570623 -7.105883 0.21315977 2.0138314 0.26013342 -2.0186553 0.5830017 0.21440092 -7.654588 1.8078476 -4.6822243 -5.710005 -1.8702064 -5.10652 1.3149916 0.8221313 1.3875902 5.0586743 -1.5237633 -4.7835407 -0.5656147 -4.304344 1.5033481 3.934249 2.1057763 3.8600938 -0.17451894 3.1673026 1.018352 3.7207823 -2.2386281 -0.9699845 0.34383336 -3.1104693 -3.1487026 1.411134 3.5692582 -0.56102717 -1.230832 4.5336003 5.7169957 0.056287676 2.3787935 3.279143 -0.052141532 -0.92853343 -0.47689122 -3.8917036 -2.6950252 -0.90526116 -0.3161818 -1.2766932 0.85919505 0.18929324 -3.7753015 2.0223918 1.8501002 2.4034371 -0.25818968 2.6070507 2.1870313 1.5579574 -3.3515167 -1.1310446 -3.1362932 -1.1454006 -4.542888 1.9038776 4.47001 6.4481726 -1.6462073 -4.6583376 -0.9194758 1.9066651 0.6543554 -2.7658453 0.32651314 1.8896528 2.376394 0.44623867 -1.5682408 -0.94414777 -1.0968213 1.5082089 -2.1090934 2.6595988 1.732588 -0.49170566 -4.5203133 -0.94248164 0.39314353 -2.96658 -5.194521 -2.3996267 1.4212881 -1.3167621 -0.082727835 -3.1534324 1.0494027 0.13894665 -3.1703594 -2.3539875 -3.2658446 0.30357575 6.056157 -1.453342 3.5686038 0.31589293 2.4538581 4.060685 3.5145636 -1.5637267 -5.061892 -2.4312046 2.4669836 -3.8750558 6.0497966 5.303439 -0.9497818 0.86374813 5.2341385 0.93626124 -5.8483095 2.345187 4.2279286 1.3191402 -0.27432632 -1.8798229 5.9566555 3.111375 -1.0445498 -2.4266 -0.82179296 4.5004435 7.4400153 -4.8686037 -0.06624372 3.7043483 -3.500582 1.0515143 3.6974297 -0.13042313 -9.546872 -0.8036069 -0.50666153 0.96168953 5.731037 1.7710713 0.63625973 -3.0993505 -3.309086 0.6180377 -1.9854134 -3.9949138 3.461328 -6.305068 7.2727175 3.7468328 -3.7181745 -0.24465978 -0.86379 1.5976655 4.6528945 -1.3965265 1.8886235 -1.1688333 5.165197 2.2690206 -1.7288483 -3.6178071 5.8369207 -1.0280678 -4.1690993 -1.9581542 2.8267453 -0.9685128 -5.1113524 1.9061382 1.6373688 3.0346005 5.6485915 3.8345459 -0.13186502 -1.2646278 -6.905751 0.3633418 0.2908133 -0.32982466 0.33729973 -1.3370235 -3.6114872 -4.4284415 1.4425052 2.7900586 0.096797474 -0.077860504 2.1937392 -1.1752608 5.230798 3.3008747 -1.951061 3.4543912 0.16380036 1.8506786 2.306595 0.07994333 -2.598573 1.607939 0.82209843 -1.9622122 1.2114735 -1.3156879 -4.5862193 0.9352335 -7.305621 -0.49905074 2.1503177 -2.0808144 -1.8435866 -0.45806232 1.9776375 7.2001467 -2.7986267 -1.4203994 0.57663685 0.46987066 1.6210504 -1.005824 1.2930915 -0.05030085 2.466156 -1.9631017 -2.231125 -0.1606825 0.63246477 -3.6031039 0.2502402 2.3273485 -3.1935513 3.0189948 3.0131204 4.0278363 1.1122618 1.6174603 -2.8186343 0.37441194 2.6182523 -5.975138 3.234715 -3.149468 1.2415423 -3.5927005 -0.5465321 1.117986 -1.5842099 1.5639796 1.5490285 1.7063116 3.0874953 1.7954457 1.0346725 0.80946803 2.3406084 5.744541 6.3061476 -3.2848475 3.2279148 1.3982198 -1.6746019 -1.4397383 -4.252854 -3.3371549 -3.6141434 1.7766907 3.7844844 -2.8772843 2.1130807 0.70925725 3.028599 -1.5621879 5.471482 0.7631457 3.8359728 -4.0375504 -0.34731612 -5.424181 0.6492592 0.46916696 1.9075128 2.0830815	3-hydroxy-4-methyl-L-kynurenine zwitterion is zwitterionic form of 3-hydroxy-4-methyl-L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It derives from a 3-hydroxy-L-kynurenine zwitterion and a L-kynurenine zwitterion. It is an enantiomer of a 3-hydroxy-4-methyl-D-kynurenine zwitterion.
21120958	0.08178049 10.701597 2.6291935 -6.110243 1.9465756 -16.807352 -4.278942 6.248144 4.3328958 5.544395 7.851582 -9.923487 -2.8978717 2.0124018 3.5573773 -3.3154168 1.6365806 -3.0553575 -17.349886 8.777218 -9.790107 -16.097393 -6.98724 -11.830766 -6.4288483 3.8975902 3.0205781 6.8317337 -3.9317803 -8.91271 -1.7599674 -5.850643 4.1293473 8.969344 8.082338 8.712945 -4.0103645 13.343266 2.061592 6.707841 -9.555622 -2.6268005 -0.71381664 -0.9865838 -4.6003857 2.6915762 5.032221 1.6910167 -5.6715703 12.19808 11.757755 -1.454118 8.754174 7.380303 9.666484 -3.8677626 -0.16497171 3.7733648 -5.0925293 -2.0751812 4.592122 -5.656646 2.3773415 3.1645222 -1.2391751 2.9158335 6.548971 5.6582804 -0.5976115 -2.4366608 3.3743305 -0.1879451 -6.2948313 3.8191664 -3.6629567 -7.3232565 -9.131953 8.033099 9.287463 2.536342 -7.1406183 -12.088972 -5.5247464 3.812525 5.7580895 -4.7171545 1.8658428 4.337189 9.873164 -0.60383797 -0.9174041 1.2078047 0.64317 4.9838104 -1.7655576 -0.35441104 9.482492 -2.9290476 -3.4612207 1.6975287 3.7055566 1.4748402 -11.02881 -1.8221099 0.2687176 0.64004856 -0.457152 -3.1284654 5.9955645 5.3147745 -11.93996 2.471965 -1.3160836 0.10398573 7.9199514 -6.616735 -6.2177887 3.1848295 5.941531 11.688533 11.173524 -0.3519625 -11.699245 -9.104421 10.341402 -12.665123 14.279137 10.589307 -7.1499844 6.8570256 2.6370757 -2.803562 -11.728673 11.540832 12.546161 3.4936132 3.209781 -8.623056 17.559805 9.006414 -1.532713 -1.7824507 0.582062 7.7723155 19.105864 -10.649025 -5.9596114 16.860363 -9.940507 1.3845837 9.03108 -0.99135876 -10.468715 0.26036337 0.32281208 3.2494822 15.556377 7.2488203 12.116887 -3.4429846 -15.174703 0.2270518 -11.074165 -2.5813372 8.3654995 -5.945215 19.000652 9.709361 -12.96681 -3.619844 6.669271 7.285031 8.878201 -5.9376063 3.0814497 -0.7657684 18.257254 11.443541 -8.218221 -2.1440222 -0.4362255 -0.6472564 -10.741702 -0.34183508 2.8845766 2.058771 -4.1588693 0.12923613 2.6497695 2.005066 9.372556 7.992786 -0.76532173 0.75074816 -9.787324 2.5426304 3.1015654 2.167587 0.78032297 -1.3763908 -6.95736 -6.948993 6.3527813 10.5707855 0.24125353 -3.5226815 2.7984524 -1.4249201 4.037769 8.7280445 -3.0439234 5.3205256 -1.9039135 -0.06494773 2.0262866 0.6814927 -5.9210505 -0.55785966 4.103862 -4.5941668 0.17607477 0.3111499 -8.30073 4.091682 -8.750088 -5.25368 5.1592846 -2.8546965 2.0962875 -2.0637217 -0.92234194 8.7177515 -0.5681429 -1.0140474 -0.29601336 2.0359392 3.8592615 2.1388543 -3.2144527 -0.6903696 1.6002946 -5.939903 -4.378859 -0.12889546 6.4152117 -1.0280929 8.165137 -2.6550462 -6.609608 4.5801306 5.55782 7.479541 3.3237958 0.112330705 -4.4519253 -1.0939759 7.8092813 -13.317203 -1.9382728 -7.5990534 0.19468692 -8.794523 0.6599914 1.9966407 -2.3607218 -2.880995 4.8260093 4.3293076 10.208537 0.43376106 1.7278655 2.144266 7.671282 9.850271 16.182407 5.123761 3.3521242 -3.2054417 6.410492 1.51965 -7.8884025 -3.972871 -1.7377346 1.1632197 11.808911 -5.5217667 -0.80542564 -1.8165227 8.475732 1.4772918 12.515106 -1.3125612 12.175299 -3.977641 7.9820676 -10.461982 1.8592343 -2.002538 7.6515 6.1323876	N-[6-(DNCP-amino)hexanoyl]-beta-D-glucosamine is an N-acyl-beta-D-glucosamine where the N-acyl group is specified as 6-[(2-carboxy-4,6-dinitrophenyl)amino]hexanoyl. It is a N-acyl-beta-D-glucosamine, a C-nitro compound and a member of benzoic acids.
70678761	-7.760932 10.08205 -12.627403 2.5228534 -6.4617987 -12.994676 -3.8729355 3.8444622 -2.134971 9.661654 -3.5074728 -22.225576 -2.0011592 2.1365473 -9.473731 -5.2655606 6.1038613 5.94274 -26.328674 1.3454138 -13.399097 -14.837684 -6.458508 -19.672306 -11.520919 12.8143 3.1108928 17.702589 -12.151327 -13.106708 -2.6433144 -9.512841 6.699435 19.361109 16.287807 8.809923 -13.867252 6.041191 -7.370856 10.28198 -0.428933 -3.429838 -7.7880034 -6.337589 -19.4771 -9.338485 -0.65211666 14.293505 4.062693 16.796757 6.598006 -0.34819922 10.997436 11.420615 5.2054596 -0.8934971 2.7216651 -2.2740276 -2.0123363 -6.8973417 -0.7625359 -6.6007204 3.5065937 17.717665 -4.3530626 -3.1481724 17.046257 18.368671 3.7319682 -4.0534334 0.37384614 10.483667 -16.93448 -4.8168945 5.9627333 -11.149659 -15.482584 20.71126 12.16243 15.351897 -1.8463984 -14.586554 2.577185 22.684484 6.288404 -0.8051635 10.369861 3.7310805 23.781425 -15.060333 -1.1733121 -1.0496593 4.3556323 4.1627364 -10.033569 11.192641 4.058257 2.1115196 -0.43959883 2.127196 1.7146841 -4.958344 -22.01134 -2.736197 15.388483 3.071201 1.9478291 -0.8842817 0.63131595 26.899414 -13.053659 -6.317951 -18.72342 -6.913307 16.217264 -5.334989 5.7320843 2.2404375 13.470837 21.064817 13.023574 0.21085544 -24.35519 -8.908512 15.02363 -26.958021 31.73499 13.341821 0.030094765 24.13609 23.185148 -17.409784 -14.892685 16.40598 29.875702 2.3830585 13.309015 6.9070873 26.464682 16.331661 -10.614888 -10.313952 -0.030397376 20.778656 27.95351 -15.224867 -11.5828495 21.578892 -18.995857 -2.0613198 6.2298136 -1.0285256 -35.412777 3.985609 -2.8557336 -3.2584605 30.045805 13.184211 22.951994 -16.081415 -18.44747 8.984529 -26.241253 -13.021072 8.991486 -7.104154 28.864838 21.72612 -15.7262745 -9.116029 -3.8074298 21.460363 11.907137 -6.3073273 -3.8032472 -12.177844 17.814518 27.178955 -12.755169 -4.000138 -1.1443311 -2.8257966 -14.813267 -9.055612 15.91912 -8.885908 -1.7250125 10.555314 19.510723 4.3939085 16.528769 21.605783 6.4312167 -2.3851576 -7.1378016 13.285844 9.108176 8.419124 3.7636287 1.718561 -9.163373 -14.571614 12.129306 22.361675 0.6059 -0.55188507 3.6301944 -8.512221 1.0843627 3.9186523 10.324823 4.976414 9.859873 -11.238596 13.898136 7.711155 -3.7700474 -2.257033 1.1806763 -3.5521982 7.104569 -16.077421 -11.972169 4.865696 -32.259586 -10.910055 -3.6778455 -6.627421 -10.050272 1.4234575 0.55757093 7.1861467 -1.6554811 -3.974441 -0.16128252 -0.29184857 21.53502 -0.9832884 -0.21792652 -4.6362224 2.0370977 -10.43045 -6.207099 1.1327176 2.6807377 -8.056898 5.3056703 -2.2736256 -1.9293087 3.8287346 28.239674 7.662387 -13.238266 11.669739 -6.487881 9.131229 17.422722 -19.736263 -7.6225796 -7.3907466 -4.725335 -17.352188 -16.857199 -0.68657196 -6.5520515 0.4793887 6.112185 -0.9736613 17.011486 0.2397401 -4.228916 -8.843883 -1.9724305 11.956535 11.191193 0.84112966 -0.75667006 -1.086328 -0.5236111 -15.519588 -27.889013 -7.0342674 -9.510871 2.8288672 21.02825 -12.0571 -9.63007 3.4662051 26.781 3.7006185 8.368216 -11.160065 26.225033 -4.7460876 1.1351999 -19.413586 15.295906 -3.0879765 3.6161706 12.757688	Glomosporin is a cyclodepsipeptide consisting of a 3,4-dihydroxy-4-methylhexadecanoyl group attached to the amino terminus of the linear heptapeptide Ser-D-Ala-Asp-Asn-Asn-Ser-D-allo-Thr which is cyclised head-to-tail via the 3-hydroxy group on the hexadecanoyl chain. It is an antifungal drug isolated from the barley solid culture of the fungus Glomospora sp. It has a role as an antifungal agent and a fungal metabolite. It is a peptide antibiotic, a monocarboxylic acid, a primary alcohol, a secondary alcohol, a tertiary alcohol, a cyclodepsipeptide and a lactam. It derives from a 3,4-dihydroxy-4-methylhexadecanoic acid.
5461071	2.991335 3.1965733 1.908257 -6.0985036 0.25356027 -3.4995415 -2.7484915 4.510588 -5.3060412 4.1011486 5.389632 -5.9822955 2.0745018 -2.304035 -1.5576333 -4.4564 -0.006061733 4.8122587 -6.9816008 -0.7006643 -4.0129833 -2.866052 -0.18088071 -10.659366 -2.1186256 6.477426 1.1388816 7.8985105 -4.566519 -5.2659407 -0.40774676 -5.1986613 -0.65248 5.1151304 6.7315536 4.8489704 -3.2178857 11.07146 -1.6214033 7.012601 -1.2815306 -8.075849 -0.035149712 -1.5322028 -8.0528965 1.4364817 -1.800509 2.042615 -1.3233588 4.0811105 6.2685246 3.2157557 5.864116 5.6425014 3.2404819 -5.8175054 1.1763194 -1.7236719 0.51627517 -2.6797357 -0.63475794 -8.32116 -0.30054075 9.975168 4.9775596 0.5810704 -0.15536231 -1.5585803 3.759722 -3.6821885 1.1442499 -1.4661226 -4.2464643 3.2422593 -2.3911397 0.66893995 -0.91655946 4.6079826 1.6062979 0.7425215 -4.9186006 -1.8315941 0.5749405 6.1185756 1.4195652 -0.16935393 1.1854913 2.5807781 8.406994 -5.1643105 1.7884896 5.934725 5.2428546 -1.3795415 -0.51229167 -0.8769463 1.0163748 0.09811535 4.0552473 5.2572484 4.11979 2.9166145 -4.3690357 -0.8898624 -7.8456593 4.896825 1.2578144 0.23338836 3.838681 6.907497 -3.995772 4.452359 -7.8188324 -1.9098278 0.35150772 -0.08249559 -1.3215129 3.0960486 5.2325253 7.973008 10.7802 1.921481 -3.0834749 -0.4938485 3.4398208 -12.871172 5.5147867 9.212108 0.14873752 5.7195387 9.588827 -6.8086658 -3.3259118 2.601618 5.447701 -2.2704906 4.039613 1.5756738 11.400572 0.40082002 -4.9864383 1.2222767 0.68865275 4.6336193 8.346509 -12.694463 -3.8348904 8.452491 -6.637647 0.77288795 1.0219954 -0.45038286 -6.955664 1.8511436 -3.6069283 2.39851 4.0790277 7.8173895 11.870168 -0.8061085 -9.586962 3.2607017 -3.7813625 -6.2611275 6.6362185 -0.2248654 3.2202332 8.250257 -4.1804514 6.29946 2.9256494 6.657499 -1.0429922 1.7492293 -1.5239826 -0.2472505 10.324274 3.6800618 -8.447525 -9.682243 1.9210422 1.6846032 -3.5764015 1.2418168 6.048215 3.237032 -2.7534804 0.5535749 4.0070386 7.6618958 2.0874274 11.074216 -2.2824805 -0.64599943 -1.0769067 2.2002385 1.9823772 5.563404 4.4893713 1.150273 -5.435793 -0.1783365 2.949624 2.9615314 0.96414775 -6.335506 1.0168431 -0.2024765 0.9934651 0.38160098 -4.307733 0.14210105 4.5419145 -8.265211 2.089553 -2.8917046 -5.192644 -3.3760896 6.6520724 -2.7790534 -2.7724917 5.832732 -5.001238 4.35338 -15.101065 2.1482553 -3.7821631 -0.3009997 -5.6066775 5.1920843 0.513297 1.362141 -4.081407 -3.906994 1.390573 0.47098005 9.584402 -1.1483696 -3.4544864 -0.17473337 -0.7665814 -2.2899582 2.094113 -2.0501018 2.1928935 2.7997222 1.7372127 -0.7036995 -3.7817755 7.2038174 6.1299934 -0.8410919 -1.4570497 2.1664393 1.6362123 -2.7838864 6.53442 -5.5635867 -5.920699 -4.779737 2.3946784 -4.947746 -1.2413186 -3.3990965 3.6993382 1.1070173 1.183122 -5.3897414 6.8521757 -2.6198204 -4.859396 -2.8211703 2.5233445 3.2723284 -0.4900536 9.062601 -1.856628 -2.1483722 5.0819707 -4.3143845 -5.410579 0.64349556 -3.0116136 -2.5520885 7.1173368 4.1254187 1.6091223 -1.9273199 5.4884715 5.3429646 7.7300415 2.6633334 4.500458 -0.3694378 2.8664286 -4.7762246 4.347021 0.39062288 3.524134 3.8578625	Elaidate is a long-chain fatty acid anion that is the conjugate base of elaidic acid; shown to exert detrimental effects on mitochondrial lipid composition and function. It is a conjugate base of an elaidic acid.
108161	0.88145983 9.451102 -3.4076548 -4.567932 -6.4804115 -11.6762905 -3.2031164 -0.25058404 2.8294513 4.047513 10.376902 -8.892452 -3.3551042 14.061119 6.0403504 0.1677173 12.449698 0.80099046 -21.754768 10.405451 -3.325672 -13.426211 -3.9714627 -4.3884053 -3.4001758 -0.61865383 -1.1960351 15.331806 -0.9764675 -5.9670506 1.4067088 -2.736664 3.2793598 9.639964 9.9557085 3.2647452 -3.9482806 7.6868515 -0.93926305 -3.1624753 -5.607522 4.1497293 2.0063498 -9.999703 1.9650079 -2.903013 6.959635 -4.304773 -0.25194257 10.887021 9.979641 -4.5072494 5.872372 5.476787 2.6475654 6.8554854 -8.499442 0.012012601 -7.035422 -3.2448797 -1.1958966 -3.2678826 -4.7398825 10.71183 -5.5021205 -1.9137148 4.3951197 7.6449914 -2.6431913 5.427954 1.9213012 1.2277578 -7.635743 0.60886717 -1.0843896 -6.5952673 -12.312553 16.76651 11.378218 13.874687 -7.6568837 -6.7266045 -2.27704 5.3022714 2.4254854 -5.7771363 1.8217237 -6.7101107 15.823742 -5.703906 -0.7961982 -2.7159088 -4.3599515 2.238035 -2.7435908 6.7048535 3.8585606 0.96315074 -3.77701 -1.6580813 6.74999 -12.809933 -15.165469 -3.3974674 10.372752 1.9016978 -2.685418 -6.473401 -1.9440708 3.9908655 -7.4500766 -0.8817522 0.13793212 -0.65080756 15.150051 -6.60288 0.9487161 -1.2770449 6.1304917 9.40913 5.5199184 2.290152 -11.620828 -1.8119867 11.588016 -13.798958 13.321333 6.1664405 -8.440081 6.056017 5.6820135 1.17473 -18.672258 7.7396216 20.271833 7.595843 3.66649 -2.506018 10.425088 14.900525 -6.997532 -2.6713004 -5.6069393 4.8493247 13.703162 -8.325982 -9.360339 9.098513 -10.782364 2.8618503 9.664532 -0.11292497 -20.429996 4.2466445 -3.2262993 4.5001154 14.854037 5.127925 0.65142125 -9.568941 -9.434795 1.1785061 -7.3290257 -1.5845256 4.6956716 -8.202705 22.871984 9.592326 -9.0347805 -6.9480376 0.5391102 5.265614 8.4523945 -4.903882 -1.7476473 -1.5174038 8.653492 6.108232 -3.417375 4.170765 -1.4710824 -0.7808244 -11.645122 -3.035873 2.934939 -4.579158 -7.835594 5.2271943 2.0367258 0.46440056 3.681992 5.707495 2.9000962 -0.34175298 -6.6504483 0.71413785 7.440193 -4.353976 0.67273444 2.4774222 2.5399187 -9.632445 6.0181384 9.536885 6.0201545 0.9032597 -0.46223414 -1.6653986 5.3398232 6.767862 1.0279436 7.791722 -2.9614224 -2.8164413 4.136627 2.2556279 0.8302176 5.1789727 1.2150875 -0.18199301 2.8299243 -8.079708 -2.233191 3.8108606 -9.788128 -6.8893623 1.767077 -4.4020042 3.219877 -2.0082135 6.5903163 9.2610855 3.527708 -1.4172276 -3.2031434 2.4090047 -0.79315007 -0.9947107 -3.8947093 -8.523638 -2.0815282 -9.094996 -8.533214 -0.12490347 1.4929758 -4.9350915 3.2131763 -0.7705363 -2.8447628 -2.6581936 3.4763417 6.2243834 3.4625444 3.624281 0.043108203 1.5714216 3.7895544 -11.567365 3.7621455 -2.8647268 -5.7698765 -8.7883215 -6.1100597 0.9990814 -3.6683474 -1.4200014 5.224982 2.8448052 5.3497972 1.5004853 4.107034 -2.0757563 0.2501425 11.258868 14.898074 0.7634328 3.867518 1.8404577 2.6314242 -2.2658548 -14.358685 -10.245268 -7.957949 8.243454 8.490157 -11.797881 -1.0072129 -0.5604448 12.720375 2.2797065 1.5420663 -4.879197 16.381557 -2.7005706 2.1330023 -12.524441 4.5386457 -2.9437733 5.456833 10.488662	4'-deoxy-4'-iododoxorubicin is an organoiodine compound, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin. It is a conjugate acid of a 4'-deoxy-4'-iododoxorubicinium.
92804	8.741807 4.9642925 -2.4417737 -3.2862227 -6.9193316 0.44035235 -5.0965476 -2.7174354 -0.09509744 8.579073 13.487927 -10.783417 -2.3485131 15.613695 3.544947 -0.36580592 15.403488 -3.3895972 -8.143637 4.959332 -5.428985 -11.129923 -8.794197 2.2069635 -10.202275 2.886366 -2.5650427 18.632416 -0.2775668 -8.221333 3.873479 3.729041 -3.4362984 7.2458873 14.043214 -0.43304157 -1.0875202 3.4194188 -5.5491242 -0.3142982 -7.3647003 3.5681214 17.025503 -6.196051 -2.9652178 -1.7701402 3.7031693 -2.8643932 -2.7040563 3.8038194 6.487311 -7.029284 3.1741004 0.83125263 0.53676224 12.509457 0.59045 9.079543 -1.6865318 -0.97955483 8.064376 -9.639278 -3.5524845 15.907345 -4.3471756 -3.4025505 3.5073082 5.201562 2.446256 -4.955939 -8.8060255 0.8501626 -8.739549 -4.69874 6.8800874 -5.2706714 2.558739 14.469114 5.979306 6.465116 -3.263456 -0.9258326 -2.3192623 10.849858 3.962713 -6.743239 3.0282974 -8.466286 16.423203 -5.3234496 5.541691 -3.8075738 -6.9248962 2.5178976 -0.7210136 10.112885 -2.4331985 5.9203625 -7.3307977 -2.2843275 1.0652727 -15.905698 -5.971713 2.946161 5.8761954 6.9959474 -9.241634 -11.777203 -6.53001 10.619005 -9.564588 6.1505327 2.7242322 -1.8399725 7.618416 -6.0972466 -0.313811 -3.6798885 5.750659 11.558286 2.119343 6.3459845 -3.4199548 -2.1095855 11.430502 -13.135033 11.451385 3.0440776 -2.5973387 9.306559 2.6133587 0.4584607 -13.215396 1.492522 7.6844397 5.520692 4.280947 4.641028 11.285425 8.145259 -8.735777 0.17903781 0.629359 6.289457 -1.6786594 -7.790581 -9.419199 5.878662 -2.903648 -1.1547785 -9.42483 -4.168616 -9.097617 4.960794 6.7782645 -4.835397 2.9044337 4.895283 7.5472083 -6.032174 -2.2493637 3.2631214 -7.945534 -4.7832265 -16.298298 0.7537443 8.436725 2.5395758 -4.1992006 -4.932229 -0.12473643 6.8109794 -1.6717494 1.7308443 -5.0360627 -4.891923 -5.684474 8.062613 -3.6737635 2.1068456 -4.11427 5.9621234 -7.808344 0.4408345 7.1796284 0.28627938 -6.8529706 4.5018644 0.5842807 3.2894893 8.75695 6.3920875 6.6038 -10.4742155 5.6931286 -0.4013292 9.052426 -2.8159132 2.1398053 4.218261 5.765037 4.170455 6.9343452 10.448885 4.103039 6.3929725 7.593069 -1.5067512 1.8477262 6.646881 0.271153 -2.1480055 -7.9257097 -7.5180845 5.222438 1.4347456 1.8423474 -3.8369496 0.70682764 6.17071 8.636961 -7.54787 -6.51621 -2.9070044 0.68377995 -10.539339 -1.7757906 1.1537861 0.94383067 8.269487 -1.7596372 0.30297595 5.1175246 -5.5686517 4.2969437 3.8043754 3.4498267 -0.095749825 -1.012193 -12.7420845 -7.9724045 0.228846 -6.8023243 3.4358675 -10.309737 -2.041545 -0.40367317 9.187419 -5.0313272 -6.325237 1.0979316 2.2090898 -0.6548156 0.2517106 -0.5341383 11.1838875 6.366528 -3.3130407 4.104489 -1.4338806 -10.846193 4.6442165 -8.78843 1.3147783 -6.814782 -5.8439274 2.562647 -2.0224335 7.1702347 -2.020351 0.9702172 -3.3793473 -4.796572 13.629767 8.309928 -3.5819001 -2.273682 3.2944138 -4.3682475 -10.321149 -15.132032 -4.546993 -1.2544397 2.2783298 -0.2930624 -7.094465 -15.202792 0.8002154 12.084397 5.401278 5.904907 -1.1839924 14.639362 3.7981946 -6.754337 -15.800428 0.3393504 -3.2536917 -0.32463998 7.7635384	Hop-17(21)-ene is a triterpene consisting of hopane having a C=C double bond at the 17(21)-position. It has a role as a plant metabolite and a bacterial metabolite. It derives from a hydride of a hopane.
91825734	12.570514 24.48898 3.1576965 -8.751288 0.60827374 -28.48553 -9.67477 12.636031 7.995968 20.151678 24.141317 -18.541971 -3.074404 19.279129 8.262416 -8.502551 14.713465 -3.4404814 -37.189175 17.83951 -27.20261 -25.633379 -26.965172 -13.278275 -24.56137 7.808602 2.561498 29.30281 -7.4196258 -20.170553 -0.45186836 -0.011204392 0.5289705 19.351835 27.032516 7.7673216 2.5987828 20.562511 -5.1386075 5.21642 -18.622091 2.9441023 7.4662476 -9.977144 -14.913548 -1.5128942 11.461591 -4.018285 -7.442567 9.806733 26.546364 -6.5511026 15.435664 7.7775583 19.19801 3.3734462 3.6792521 4.0045276 -11.041225 -10.616504 11.677509 -15.956751 4.6842318 20.347052 -6.579103 -2.7931058 10.751616 6.870021 6.1442165 -0.8595425 -4.6170554 8.704822 -22.932812 4.8714137 4.281757 -3.21968 -18.461723 15.085818 10.136665 10.8739 -9.817783 -12.883809 -2.62853 14.406857 4.067185 -10.161154 16.225264 4.760135 27.063854 -12.721038 0.24071452 -3.7195554 0.3010756 5.1892333 -11.487051 8.599698 12.467874 -0.6289311 -0.06330862 1.4595304 8.379909 -2.6562219 -17.470028 -0.90038276 4.18989 -1.5098436 -6.384591 -11.124127 0.30365995 27.846182 -26.413977 -3.851312 -5.6116476 -2.3079896 22.782614 -3.844295 -3.6758235 -3.1608303 16.8705 17.614748 19.149977 0.2917927 -28.599699 -3.4024293 18.86746 -30.010378 35.464993 18.938866 -4.917437 27.504328 14.221928 2.8453417 -25.635006 17.574705 30.067875 6.015754 13.230622 3.0917869 31.814342 20.780376 -5.508533 -6.0449486 3.7457323 20.245857 23.423899 -24.338455 -9.368882 27.90959 -22.320715 1.7449988 9.681652 -1.5786734 -27.314138 2.7443693 -0.2811019 2.186855 21.379667 21.553707 23.578642 -13.255865 -14.468282 4.8864093 -26.806597 -13.978423 -3.5197797 -14.626004 32.605434 10.490614 -21.922335 -4.6667666 5.033057 13.607649 11.358763 -6.455509 -0.656319 -10.589596 20.35301 16.465813 0.23123349 -1.3605193 -1.5206816 5.3139296 -15.064488 -3.9367862 15.92732 0.24270521 -5.988016 0.14826974 4.629011 1.0162888 21.394308 16.988657 8.826775 -10.052682 -5.308709 4.6894035 10.671002 -5.204998 -2.595903 -0.0066537857 -5.4983416 -10.516897 16.046827 23.430614 7.565567 11.461684 7.014106 -3.6029315 14.868424 18.638521 2.8520799 0.9593859 -5.4524436 -0.59175533 2.547274 12.345335 -2.5967855 3.6684499 10.246606 3.8207965 3.439454 -15.488781 -11.575622 6.1321836 -13.2902775 -18.200968 -3.896676 0.29076892 1.8234048 1.3324136 -2.668518 12.06458 0.05015436 -8.460341 4.4486327 5.3205748 18.697596 -4.4152336 -0.9766552 -13.143228 2.3888211 -1.1927494 -6.486945 -4.071067 5.8436337 -4.4087625 2.8762794 0.09372349 -4.299979 -6.700254 15.534494 8.390564 4.235141 2.1756907 -4.379957 14.89745 8.437039 -19.470863 0.017847173 -1.3101696 -7.8295326 -4.5684257 -7.1242523 -1.3661947 0.14029333 -9.433824 6.41841 1.5244333 12.748404 -7.7390733 -0.095113106 5.9741783 8.653654 7.6020303 29.529926 0.55799574 -1.5914745 -13.234732 -3.4186394 -4.220397 -6.517291 -12.15196 -8.929346 3.599548 13.02125 -16.093014 -11.995845 -7.074156 15.052919 -1.6640062 17.469986 -1.2620354 24.995554 -5.976473 -0.86284137 -24.583675 -2.4741862 5.975553 6.8052983 11.316591	17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA; major species at pH 7.3. It is a conjugate base of a 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA.
24779458	4.6096473 7.5156894 2.5096967 -6.2196283 5.7982244 -7.1855493 -2.4041877 6.779075 -3.9388433 4.3012238 9.09309 -8.744722 1.1786833 1.1868434 -0.75547385 -5.7741895 -2.54084 4.827125 -14.771005 1.3806753 -6.8317237 -7.6049604 -1.8154235 -11.225296 -6.95602 7.9384875 -0.6988149 10.848201 -6.8867474 -8.960682 -0.0004505515 -6.2756367 -2.8373303 6.286206 9.039254 7.6135106 -4.1061535 17.882862 -2.219376 6.4214745 -4.7903976 -6.6772017 -3.2795448 -4.6749153 -12.524688 1.5910833 1.3092306 1.613431 -0.08801249 4.1165695 10.638887 1.5022112 8.220606 3.4711678 8.61381 -8.575995 2.114969 -1.4873399 -2.641858 -5.8671165 -0.34062228 -12.5061865 4.4502263 13.207688 5.0315332 1.8553959 1.4604986 -3.5669658 5.814358 -2.701618 -0.6329803 0.76737595 -7.2198243 7.355244 -1.2438343 2.6173506 -6.7018557 6.5022626 2.0931792 4.9457874 -6.637167 -2.0315719 -0.19467586 5.878384 1.0949259 -1.1834123 7.446 6.112594 15.039477 -4.9165688 -0.6020566 5.820614 7.123922 -2.3480203 -2.2977026 1.7867879 6.268569 -0.94615877 7.4212456 7.8872514 7.332412 5.475685 -4.2772675 -1.1881255 -12.188378 3.2860856 1.4719294 -2.6288707 5.116638 12.868993 -7.7084584 2.424827 -11.5751705 -1.4857527 6.09093 4.78569 -2.6384292 3.5672462 6.364406 8.325293 14.238253 2.3619494 -11.022382 -0.003276378 4.4184546 -21.573265 12.399419 14.99569 1.5414569 10.269808 12.007454 -7.382944 -6.4982395 5.7898602 9.194486 0.40945783 5.943705 3.2660308 17.187511 1.3327179 -7.639147 1.5544413 -0.71633637 5.2505555 16.011496 -16.982994 -2.141437 14.899337 -10.378924 2.0504131 6.06989 0.9637186 -12.394241 2.0993347 -6.190516 6.435023 6.7921734 14.198745 18.398373 -1.8677168 -10.820373 5.2101455 -8.997651 -8.699288 10.857462 -1.4541227 8.130004 11.196837 -6.817743 9.054744 9.164987 13.775241 0.56403124 1.3583707 -2.7549539 -1.202312 20.308275 6.4486933 -10.473399 -14.247213 1.2948514 2.7026968 -7.208327 -3.4013486 8.344469 4.604343 -4.23227 2.8220453 4.1065936 8.26497 6.055713 16.707851 -2.2141616 -1.6737849 -0.6330285 0.19863158 1.2109632 7.579926 2.9063365 1.8985038 -9.5534935 -2.5360594 3.9157605 4.4540706 4.9731474 -4.6030793 0.4556112 -0.24987736 2.238765 3.8790126 -4.7684574 -2.257835 3.0902817 -8.243996 -3.144785 1.4936069 -6.079458 1.5423201 13.064005 -3.4023218 -3.8418553 6.0738263 -5.855604 4.119 -19.10449 -1.8512467 -6.4577026 0.599143 -4.0069437 6.24747 3.2503922 5.488058 -5.539643 -7.41619 3.4043455 0.35763326 13.759972 -0.93859464 -7.045779 -0.4244966 0.06408453 -1.1880755 4.8746486 -5.393063 6.919482 2.6348767 1.1505158 -1.2248814 -1.8514777 7.122674 4.5154243 2.9675329 1.3621087 1.0747281 0.85905254 -2.0178 5.4837804 -9.091789 -6.655369 -5.0639997 4.4136415 -6.4645424 -0.26827967 -7.3780813 10.780001 -0.5696786 0.8936997 -7.2302985 8.175221 -4.526152 -5.3036575 -1.7178801 4.695993 1.1448925 6.1027074 13.237908 -3.7173438 -8.283396 7.283264 -3.874422 -2.0003006 -3.726047 -5.730042 -1.4665222 10.224073 2.3493083 4.241249 -2.3175554 5.940983 3.3444648 11.167708 3.995238 8.462901 -3.6328287 6.915328 -9.789816 -0.42637852 3.8041666 5.8367434 7.5560727	1-pentadecanoyl-sn-glycero-3-phosphocholine is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as pentadecanoyl. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a lysophosphatidylcholine 15:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a pentadecanoic acid.
440756	0.15658614 3.829925 -0.522146 0.07120283 0.13343784 -3.3167849 0.27368838 2.1052415 0.3580113 1.1544282 1.6531652 -2.0429285 -0.95022786 1.4220694 -0.7913496 0.047849253 0.31656873 -0.9199977 -5.4826174 2.9460828 -2.7181346 -2.9799812 -3.3378968 -1.2478498 -2.3179271 1.0624279 -0.3620656 1.7844706 -0.50140995 -1.4545041 -0.28413174 -0.25297785 0.93428284 2.229681 2.8299365 0.9457071 -0.47286302 2.1105895 -0.14906733 -0.21232869 -1.684969 0.1542051 -1.1824036 -0.9475321 -3.3149686 0.5431627 0.83821416 0.47630042 -0.45727238 1.0919161 1.862601 -0.23261753 0.7462431 1.0382899 1.8866215 -0.23452799 1.0512362 -0.1153422 -1.4090841 -2.4558177 -0.24867503 -1.4033937 3.3071375 3.2528589 -1.0946038 1.0071766 0.8509203 0.50445044 0.37985975 0.795084 0.5089694 2.444918 -3.4095078 0.82409203 -0.17033786 0.1465216 -1.8260692 2.0238838 0.4150837 2.002341 -1.450736 -1.2306441 -0.42952037 0.93976504 -0.12575163 -1.6329284 2.242987 1.0390229 3.3278751 -0.59176624 -1.182198 -1.1170156 -0.14135276 0.035623364 -1.142518 0.7300652 1.7894492 -0.96441895 0.6958893 0.9814085 2.6206837 1.5557665 -2.1422453 -1.2316235 0.034648377 -1.2847435 0.19778031 1.1431043 1.0465972 1.9543208 -2.248378 -1.4702107 -0.8068283 0.1846102 2.2797003 -0.9105432 -0.94457185 -0.3030706 1.268934 1.3908515 1.182134 1.2378561 -5.4891148 0.39061415 -0.14896446 -1.5813546 2.955589 2.8923414 -0.9497038 1.8557469 2.0801256 0.6564131 -2.1012406 1.926036 3.7150478 -0.9184931 1.2007279 -0.13867469 4.0437403 1.1372921 0.054883614 0.45850995 0.009705912 2.0953255 4.050226 -3.5207994 -1.7075738 4.585699 -2.8248239 1.4921902 2.8226285 0.61355436 -3.5688329 0.7268718 -0.89362967 2.3282986 4.1419606 3.1340015 2.3170345 -1.5310122 -1.2370323 0.20441835 -2.9241285 -0.9612925 0.8946346 -1.8715767 5.045484 0.71923584 -1.1348131 -0.11955637 0.2608481 2.4087481 2.0752373 -1.4212986 -0.45866564 -0.886185 4.3295226 1.7122409 -0.24421749 -1.6090271 -0.8980795 -0.8468408 -2.1568336 -0.3562329 2.3975692 1.1542661 1.0742038 -0.8927791 1.5182091 0.025891125 2.6944602 3.1247606 1.036202 -1.5412734 -0.85160506 2.272581 1.6008831 0.45419133 -1.0430828 -0.9558424 -1.7028079 -1.2624134 3.049076 1.8826915 1.9801704 0.45762867 -0.6155253 0.3588556 1.7479126 2.1638587 1.178456 0.5150889 -0.35513395 -0.051195905 0.1136826 1.2041615 -1.3342266 1.408765 2.4328082 0.14461382 -1.0864336 -1.4792029 0.20808053 2.0995119 -2.9192753 -2.1786482 -1.899714 0.24343254 -1.135191 0.4706056 0.27818614 2.0088093 -1.3533783 1.238521 -0.37599352 -0.49763533 2.0013292 -0.43267578 -1.2900612 -0.960768 0.28353742 -0.06510455 -0.19146925 -0.28515416 2.724452 -0.88804895 -1.4426099 -1.0047363 -0.19146025 -0.25681162 1.6702633 0.5109418 0.24866107 1.7692394 0.60382897 0.6674445 0.1534074 -3.4025216 -0.17803155 0.90843785 0.1188136 -0.6832662 -0.21761066 -0.25016597 1.7371806 -0.82174057 2.6062016 -1.0559585 1.5463624 -1.3870224 -0.32960868 1.597038 0.45814097 -2.3988013 3.374409 2.2244978 -0.4503645 -2.7256978 0.009722386 0.32801843 0.89538217 -2.4128344 -1.2037365 -0.06938662 2.5147114 -2.4874334 0.18817085 0.5254293 0.71534723 -0.27706456 1.5194904 -2.1965353 2.1555839 -2.171456 0.07322449 -2.5476356 -1.2638366 0.9823377 1.3531504 1.5720516	1-hydroxy-2-aminoethylphosphonic acid is a phosphonic acid having a 1-hydroxy-2-aminoethyl group attached to the phosphorus. It derives from a phosphonic acid. It is a tautomer of a (2-amino-1-hydroxyethyl)phosphonate zwitterion.
92825	8.117464 5.3076854 -0.58431447 -3.0228848 -7.2117944 -4.658867 -5.992339 -1.8807397 3.8201728 11.497077 12.718305 -10.090032 -3.632547 16.247995 5.3764215 0.5955055 18.996008 -3.789478 -10.687365 7.1107116 -4.360498 -16.710989 -11.79337 2.2260666 -11.687832 4.0937223 -0.5061718 18.74056 -1.0464628 -10.517925 2.8434415 2.4140317 -2.9844704 8.324723 15.732605 0.5946705 -1.5989294 7.3655014 -6.664795 0.95812833 -8.978279 6.1851377 22.062723 -3.9994745 -3.4560041 -0.77540475 1.4421481 -1.1031016 -5.333748 4.5086145 9.151352 -9.294663 5.7772975 0.4229816 2.154394 14.216068 -1.1430886 12.723457 -1.240572 -0.7082314 11.960592 -10.457867 -4.765494 19.458765 -7.868973 -4.6406145 2.9201412 4.7413883 2.9333296 -6.1222134 -7.486198 0.46661773 -10.820059 -3.1508846 6.9323263 -5.670735 0.8053185 14.763993 4.6900234 7.581827 -5.0274568 -3.6532981 -1.053694 11.566511 4.2701783 -7.475727 2.8639724 -7.493028 13.42471 -3.0874844 6.5574155 -1.5673996 -6.1210527 4.468464 -0.60920894 7.912759 -0.7314098 4.439223 -10.296352 -4.725341 1.7408706 -14.194776 -7.311481 2.2865891 5.795956 8.509013 -10.018398 -13.4760685 -4.3437614 11.438199 -11.556733 8.207432 3.9701135 -1.8579928 10.115603 -7.0010333 0.2683934 -2.387101 7.8976445 12.1066675 4.213606 6.6855927 -4.817597 -3.3498952 13.582913 -15.028114 11.899407 3.9464233 -4.775787 9.853909 -0.06228187 2.9095774 -14.181351 2.5403135 11.886458 6.4456053 4.3471155 2.612001 14.994451 10.115865 -8.269681 0.64293396 3.307976 6.6312103 2.1881914 -10.858493 -10.563096 6.51584 -4.328208 -0.68359244 -8.382587 -2.8135924 -8.76175 3.4889338 9.624556 -1.2164863 5.9979663 6.635787 11.208444 -5.1369834 -5.8893037 3.6338658 -7.2642403 -3.5052912 -16.684092 1.2522273 12.279805 2.7535353 -8.407396 -6.0538216 3.6900973 8.698428 -0.010540351 0.63128406 -3.7569094 -3.045264 -1.0773768 9.159195 -3.157087 2.5314422 -7.3024063 5.4604206 -10.948141 -0.04902345 8.35287 0.52863306 -9.244191 2.038507 2.4883907 1.0946556 12.258988 6.7627444 7.089278 -9.687839 6.2801857 1.5357599 11.415721 -2.723804 3.3156297 3.7814314 3.034127 4.8078136 7.4204698 12.224553 5.1897388 6.413052 9.764735 -1.2658467 5.282159 8.299586 1.385732 -1.0876758 -10.326055 -9.977255 5.6870914 0.7196989 0.86437315 -4.570749 2.6296067 4.639417 7.3758273 -5.6719527 -8.226154 -1.2108848 1.2074487 -13.178164 -4.297646 4.353289 2.2298877 10.891378 -2.6968985 1.1636485 5.4603615 -6.23315 3.5466483 4.56802 4.3553805 -1.0012773 -4.853954 -16.159231 -7.3959417 0.90298605 -7.524459 3.0872998 -9.366188 -3.5899034 -2.079047 9.719245 -5.8837805 -7.450369 1.7317455 2.425163 -3.5317724 1.3856192 1.7711139 12.238496 6.739555 -6.052048 4.2202272 -0.7565405 -12.223661 2.1731117 -8.385926 -0.7280074 -5.7483573 -7.819503 5.2081566 -1.1767665 7.4651513 -5.1653314 0.5082042 -0.52965635 -5.457781 15.804741 8.381995 -0.79244316 -3.8159378 3.9833295 -3.492093 -8.160655 -15.563221 -3.393895 -0.40399525 0.42670876 -0.96082336 -7.713278 -15.665089 1.0015849 12.849483 6.4283724 8.761578 -3.0122054 18.443903 6.6312838 -7.497003 -16.68481 0.5693621 -5.4393516 4.7681017 9.26353	Gypsogenin is a sapogenin that is olean-12-en-28-oic acid substituted by a beta-hydroxy group at position 3 and an oxo group at position 23. It is a pentacyclic triterpenoid, a sapogenin, an aldehyde and a monocarboxylic acid. It derives from an oleanolic acid. It is a conjugate acid of a gypsogenin(1-).
86289921	-1.0676564 9.703071 -3.5223868 -4.3452134 5.377636 -7.139839 -13.975637 5.6691847 -9.6843605 3.5570364 9.206712 -8.936455 0.5715323 12.737461 5.2393255 -5.6673465 3.6229346 3.3809826 -13.217276 4.7975535 -7.022566 -0.29492652 -0.75822294 -8.998341 1.379341 0.3208219 -3.400402 8.831166 -3.4001853 -8.423406 -3.8296866 -2.9207978 4.685437 2.360843 -0.93050855 6.877307 4.436291 3.590144 -0.42235065 0.11860226 -4.3434935 0.5289006 4.9941354 -5.341496 -6.207253 -1.5817956 12.090317 -6.585992 -0.69732076 -0.16471577 9.045068 0.821142 5.6775846 5.358858 -5.735096 -2.821016 -5.2978373 -9.531744 -8.752556 -0.8821969 -0.36144438 -0.39761555 -0.8063416 4.263704 -1.1873424 5.316094 -5.014681 -1.0168141 -4.390357 4.1361732 -0.16045389 2.9401379 -2.4495876 -0.1163353 -2.361235 -1.3401077 -3.2094781 9.607584 7.990284 10.599783 4.510814 -4.8555565 2.2982259 1.6167865 -5.9750543 0.19779938 4.0980935 -3.5757535 11.7355175 -2.67681 -1.0937303 -9.781319 1.5763202 -0.097908005 1.9354913 3.5253499 -3.153347 0.7405174 -9.72358 2.582074 -4.433618 -3.0651827 -7.4250846 -2.3238173 2.6714265 3.136327 3.7030828 -5.0801544 2.9262443 3.3487778 -2.2076151 -6.2269764 -9.085019 -6.0496626 9.447049 -4.8270693 6.5377064 2.654265 1.1402794 9.819047 4.751707 -3.571842 -8.883744 0.4898336 11.706165 -11.514585 6.1381726 8.488176 4.040105 2.3664486 9.897948 -1.4009084 -11.144978 3.746254 11.285937 5.8825235 -3.5809286 -9.084726 1.39217 7.1725693 -4.293733 2.341375 2.7590895 5.4675093 15.564992 -9.821924 -3.4440749 3.9769304 -9.247529 2.764215 16.187351 -8.597418 -17.281284 2.9342382 -3.2943826 -0.5035954 4.235377 0.61890155 3.0980492 -11.709238 -0.44928533 -0.25164115 -8.747257 -4.9167128 8.343997 -4.354951 16.085407 5.290996 -3.4121578 -2.9257355 -0.08735327 -1.7997744 10.008219 -1.0314949 6.1917877 -5.211047 7.111561 -2.6824474 -11.661514 -2.581967 12.667819 0.04835688 -7.3257356 -4.386159 7.827488 0.735228 -10.945041 5.2821126 -4.286466 -0.3215071 13.829305 -1.6248366 -2.3325896 -4.204806 -8.025454 -4.051683 3.030692 -0.4383635 -1.1957022 -1.3339703 4.214949 -15.86543 2.0160928 2.5002882 1.779674 2.9344678 1.15644 -4.951194 10.457435 1.9279242 -3.595325 12.1043215 4.799484 2.9760256 7.5779185 1.5241851 -4.554422 3.3194318 -1.5898584 -5.203499 4.3718863 -13.389801 -9.04986 -6.4363074 -11.154552 1.2159714 8.232027 -6.861546 2.819133 -4.8219385 3.267705 11.18088 4.465909 -1.971107 -3.9147027 -1.5312237 -2.2740092 0.53263074 0.98471236 0.23483828 -0.096947 -11.750604 -6.1084156 1.1439437 -0.9194113 -2.2291849 8.285727 0.6411216 -7.936012 5.543907 3.766109 9.640223 8.130579 -3.8151674 -5.540202 -1.9724195 6.241306 -5.4375978 -1.146006 -13.165659 -0.015724584 -3.7426972 -11.472884 5.1867414 -7.155077 -1.9458268 -4.485191 1.586114 2.0374713 7.096973 3.8395674 -3.8901784 3.3262408 13.779537 14.242895 -4.38909 4.2444735 8.729162 -0.54069877 -2.1003692 -9.448439 -11.870787 -8.359117 9.191629 5.387293 -0.6628495 8.778095 -2.4471464 5.8331885 -0.017414875 4.1611643 5.3974204 9.318455 -4.9461384 6.9159346 -4.5485444 1.9794492 3.9296784 1.7408484 5.3971148	DH334(1+) is an organic cation that is DH334 lacking the bromide couterion. It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor.
52921585	-1.1012862 2.6095316 0.0038400441 -6.477451 0.77536535 -7.402766 1.2361029 4.3423705 -3.0054274 2.440788 3.3237557 -6.7008367 0.5854011 -4.0747986 -1.7844387 -4.132655 -1.5871181 -0.8579122 -6.82306 3.9917321 -6.6291428 -5.9399652 -4.4103827 -8.410981 -2.4689837 4.332523 4.1174283 3.1333947 -3.4462702 -6.1942434 -0.35607216 -2.8676796 1.2067016 6.10532 3.4223201 4.768463 -1.9114183 6.872047 0.11773273 8.068501 -2.1162877 -1.5936944 -2.2558916 -0.503009 -8.122254 0.6087817 -1.5017279 3.3794577 -3.1162257 5.8467093 4.1771955 2.024556 0.91258144 4.1911726 5.6590357 -1.8431027 2.849204 1.6775459 0.540068 -2.5355465 -0.38723007 -3.8568141 6.5731416 5.2777987 -4.0696774 3.9278042 3.1559465 1.3891562 0.124497786 0.9448368 1.2570659 3.479435 -7.119635 1.1913526 -3.3933265 -0.5481429 -3.875059 -0.21780686 0.70673954 3.6756268 -7.7617207 -4.1314483 -2.5705807 5.113386 4.8230023 -3.5258045 0.75565946 4.2190356 4.8945346 0.35911167 -0.87935734 2.5089524 -0.29271474 4.497692 -0.835806 0.17153071 1.4779882 -2.141988 -1.3109152 2.9066055 3.9764965 3.880921 -3.2692156 -2.6929994 -2.1732533 -1.6666943 -1.6573452 1.2362573 0.118878834 6.356548 -4.263172 -1.411524 -6.205265 0.8673902 1.4773461 -2.8570068 2.0826635 4.159817 2.309796 6.5901194 3.9146461 0.6942456 -4.9850826 -0.787562 1.7988498 -6.664113 8.038911 7.6849084 -1.1684582 3.1986878 8.533674 0.016147912 -5.5710793 6.2646065 5.8674946 -2.0996428 -1.6034646 -0.13350472 12.927243 -0.12233734 -2.4501271 -1.2200515 2.6742318 6.2471175 8.5729475 -10.212198 -2.953942 6.4082932 -6.2366977 1.303621 1.672281 -0.18731417 -4.0457635 3.6042643 -1.2488941 0.68855727 7.6783156 4.6745267 7.5807467 -1.9397975 -7.808778 -0.29919758 -3.673194 -5.3815312 3.3406513 -4.87693 7.9135942 4.5231404 -4.6570053 1.346823 -0.42070413 4.784145 1.4438239 0.5937655 -0.8838023 -2.7732973 12.472129 8.184158 -9.076829 -10.904339 4.6596684 -2.3864186 -4.1183724 2.896911 6.0593357 3.9069874 -1.9580986 -0.32707375 4.224357 4.2502594 6.1391716 7.0799804 0.83567697 -3.204301 -2.8640194 2.0614564 2.6918755 3.4315324 2.4590032 -1.168071 -5.9989195 -2.7189538 3.1127346 4.8125515 -0.9177199 -3.752499 3.6718783 2.139307 2.7001417 3.3589966 0.27712536 0.6493877 0.8892768 -2.7589703 2.890283 2.795989 -6.2175927 -0.3282858 5.0207553 -0.08813447 -0.43228847 5.561894 -4.769415 3.9825628 -9.993946 0.4655657 -4.874998 3.5277915 -5.3084307 5.29594 -1.3007078 2.1443295 -7.438255 -3.7320666 2.4446683 1.8368627 4.838327 -0.44422096 -2.0749047 0.20121646 3.6877038 0.7186049 0.20382616 -1.7747957 1.9466946 -2.4294808 -0.35821167 -2.6845372 -4.145051 2.9774234 6.9901524 2.8288732 0.121212326 4.41891 -3.2300096 0.2969175 6.0517554 -6.005342 1.0742275 -0.36853456 0.1294585 -6.2690706 -0.961342 -1.6777668 2.8055189 0.77877426 5.038423 3.1078207 6.6384463 -4.264673 -3.3320115 0.1554665 4.456555 3.8084586 5.2934823 0.2706486 -2.1151595 -0.7501352 -0.5695034 -1.3105451 -4.967814 0.124016345 -0.7653698 0.3154335 7.080825 -1.505604 0.8757102 1.208626 4.218369 -0.71613157 10.063813 -2.7137969 4.8387165 -2.3541877 -1.8109717 -8.102754 1.3841283 0.7996125 6.09978 3.5655644	N(6)-L-homocysteinyl-N(2)-acetyl-L-lysine is a dipeptide in which the carboxy group of L-homocysteine forms an amide bond with the epsilon-nitrogen of N(alpha)-acetylated L-lysine
6451998	0.70315266 7.1103244 0.48492414 -1.9067057 -2.335921 -8.231531 -0.95373404 2.1253605 -0.41701877 1.7707071 5.019983 -5.812706 -0.79996353 2.185456 -0.42868412 -0.22030996 0.19600679 -0.8067322 -9.822422 4.886002 -5.8189535 -6.4610553 -4.049131 -3.6223264 -5.2941694 1.9634668 1.1502032 4.7720995 -2.4632742 -3.972414 -0.110286444 -1.582577 -0.24983375 3.7112367 5.0831842 4.7133408 -0.620199 3.681612 -2.776589 2.8377595 -3.6464097 1.0064558 -2.4355092 -2.6131403 -4.3222456 1.4446127 2.0368516 0.34060875 -1.8947948 2.4809217 5.4933662 0.7934506 1.3506768 2.5387187 4.4349804 -0.1307045 1.4480898 1.6629119 -2.398688 -3.3281908 -0.204564 -5.1831512 4.4525676 6.4103694 -1.5631342 0.8316774 2.7598317 1.0175252 0.11949239 1.5661887 0.9716861 5.4340415 -4.984126 1.0917488 -0.93040204 -0.09780813 -4.8342986 2.0628548 0.8300374 3.8699963 -2.3218937 -2.763136 -0.8190564 1.5227342 0.1936645 -3.664687 4.167415 2.415022 6.6066494 -0.7973548 -1.7531042 -2.779823 1.174765 1.2864767 -0.4462981 4.0996003 3.4206967 -0.23992911 -0.5014088 0.83712703 4.549702 1.2792282 -4.5208564 -3.7859197 -0.24440202 -3.5851228 -3.2228677 2.3722515 0.7034573 3.0784013 -2.3660936 -4.771193 -3.1690001 0.4332963 3.2085574 -0.9492283 -1.9910613 1.6549438 2.0001726 2.9053297 2.3719254 1.8392284 -7.7722206 0.74125564 1.3030405 -3.7675314 6.142008 6.67009 -1.9062678 2.4162345 4.301689 2.3920798 -5.3603377 3.679454 7.0254803 -1.6533706 1.7984313 0.34332353 8.238464 1.2836012 -1.4787356 -0.43445823 -1.7893338 3.6813989 6.4320545 -8.129953 -1.1564475 4.396626 -2.1561372 1.1927719 2.372427 0.36292598 -7.22302 0.8581374 1.3025346 2.2604413 5.425118 5.1396832 5.0985293 -2.5303383 -4.0891523 1.2482986 -3.665699 -2.8592906 1.0823147 -1.4932932 8.142004 0.5129031 -2.6715302 0.52508307 0.35524678 5.707467 3.0847654 -1.364562 -3.193669 -0.74945956 7.999504 5.526619 -1.241407 -4.576231 -1.1263328 -0.54132575 -4.7533183 1.0570832 3.514 0.85850674 0.8377271 -0.2364016 2.0321746 1.6272593 2.5905197 5.271438 2.5569286 -3.1222463 0.8344967 2.0304167 3.6753964 0.97767544 -2.701171 -1.6017725 -2.7244463 0.56762755 3.9821568 2.680716 3.4857745 0.8669466 0.06014055 1.5240997 3.4354405 3.098913 4.13924 -1.3166603 -0.9545449 1.073799 -0.17978111 2.5931025 -2.9363923 2.0503633 5.2029185 -0.70492536 -2.8771808 -0.15578526 -0.3720632 2.9712093 -4.7721276 -1.7730894 -2.2745683 2.5431054 -3.2337434 2.339003 1.1547298 3.552381 -2.5455534 0.48540804 1.8177161 -2.8111627 2.1529794 -1.804213 -3.002226 -2.693923 -0.8951656 1.2317836 0.9941647 -0.75805616 5.5248065 -0.63345873 -2.9777782 -1.3189355 -0.28481022 0.30032367 3.5960908 1.0156478 -0.41335753 2.4102397 -0.36968637 -0.02586019 0.55357134 -2.9071882 -0.39511716 2.6121058 0.911072 -3.01572 -0.65704536 -0.47255802 1.856812 0.44614595 3.3155754 -0.8095076 2.565914 -4.6800256 1.5660245 0.15636773 -0.9171635 -2.8870015 7.2410936 5.5162754 -1.2972195 -5.2474837 -0.27208585 0.55421805 0.83259535 -0.87459016 -1.7407598 1.7165568 4.7307563 -2.8204143 -0.85212463 0.72984666 3.4181378 0.4972883 3.7462583 -2.1800177 4.586292 -5.6809316 -1.3482596 -4.9092197 -3.6649544 2.064783 3.9213672 3.183638	L-rhamnulose 1-phosphate is a deoxyketohexose phosphate consisting of L-rhamnulose having a monophosphate group at the 1-position. It has a role as an Escherichia coli metabolite. It derives from a L-rhamnulose. It is a conjugate acid of a L-rhamnulose 1-phosphate(2-).
442625	4.128976 4.187129 -2.473668 -0.9291497 -3.1161075 0.60923064 -3.7016945 0.8054485 -2.8102362 2.3710246 2.6388912 -2.8752534 -0.8125966 4.3270884 -1.168636 1.5007893 5.6206045 1.1279719 -0.7101685 3.307027 -3.3491092 0.45860517 -5.8638883 -2.3120527 -2.7683232 0.7955022 0.5782863 6.5768795 -0.48957565 -0.6810555 1.1999757 0.78316915 1.1476249 3.163437 4.5055537 -1.7374096 1.0137899 -0.09921353 -0.17658605 -0.6280317 -3.515139 1.4583147 5.129539 0.10243444 -0.34835348 -0.32054898 2.0130224 -2.3689883 -2.439519 0.36834493 3.0689967 -1.6969148 -0.22140229 -0.18687513 -0.27251658 2.8662207 -0.16090435 1.2957855 -2.7627954 -0.37588423 3.0659509 -1.880989 -1.503393 4.2498283 -0.940884 1.2694186 -0.5183717 2.0275285 1.475609 -1.4086417 -0.78018284 2.6241605 -1.0157974 -2.8071017 2.314361 -2.8340554 -0.7740202 6.6927123 4.3148165 2.8608453 -3.3047962 -3.5335236 -0.21107914 5.413604 3.7733166 -4.341507 1.6747241 -2.8556783 9.183721 -4.587674 0.6958996 -1.7966175 -2.02316 2.3993292 -4.09185 4.938982 -2.4776006 -2.1671078 -3.1041913 -0.26836085 1.3941457 -6.123212 -5.069596 -1.0551481 3.8851433 0.9860618 -2.6892526 -3.0726979 -3.0332975 4.9876275 -1.1477382 0.3016179 0.75878936 0.8910211 5.6314917 -4.1959186 -0.19398749 0.072131366 3.9414632 4.27737 -1.3182462 0.9100456 -3.3197174 -0.8113235 4.1478677 -5.4088187 6.455469 2.640767 0.9459216 5.2041597 2.7673404 1.3067088 -8.993151 5.166974 6.818752 1.5564231 3.5919392 0.97290313 3.8445463 4.514201 -0.20308688 -0.5987435 1.9469163 5.0713973 1.4186043 -1.5931575 -3.626582 6.1894894 -0.7953453 1.7655892 -1.8874071 0.21324825 -3.4229589 -0.19552076 -0.06992318 -2.3741875 3.2695942 1.5292623 3.1178975 -3.038205 -3.8456595 -0.5416241 -7.0278683 -2.5970094 -3.8428469 -4.8604565 5.971905 2.9102836 -1.7915571 -1.634509 -3.3609703 -0.083982855 2.8939006 -0.812679 -0.22412042 -0.5747376 -2.461768 4.0527196 -1.8188998 2.1190348 2.0657017 0.93916774 -3.669983 0.7010548 3.545957 -1.81248 -0.12285288 0.82948345 -1.5107238 1.0971422 5.4846478 2.4307427 4.8017907 -2.7446997 -3.053936 1.4617088 2.0070167 -1.1267482 0.426499 2.2745285 3.7528496 -1.4655236 2.047517 3.4430797 2.3485212 3.361993 2.0043702 -0.74036455 -1.0434189 5.3576217 1.9514858 -0.6341297 0.016464055 -0.21785864 4.9523206 0.80875874 0.750947 -4.9280047 -2.5589569 2.0440097 5.45261 -3.0406828 -2.6312566 -3.5566254 -1.3942522 -2.4274423 -0.77000403 -2.2609344 -1.5088719 1.2067835 -2.6288426 -1.4629191 2.5649524 -0.40092126 1.3157531 2.6975286 -0.45619065 1.6207027 0.52819014 -2.6466544 -1.0397599 -5.110702 -5.2620964 1.1436065 -4.7457547 -1.4527005 2.707063 2.6166732 -2.7429094 -0.5874311 4.0180874 2.7174325 3.4990518 1.0802613 -2.2003267 3.8119972 3.2612443 -4.299026 0.18497543 -3.7325675 -5.261739 0.38451707 -3.6548376 0.9371368 -6.104596 -2.4013562 -1.2315638 -1.0052876 4.223375 2.6702702 -0.69299304 0.0068002567 -1.0279245 4.233222 3.9304347 -4.7055206 -2.904051 -1.8427378 -4.027726 -3.5918212 -6.676237 -2.3701305 -3.329295 0.6879935 0.7450188 -5.6038938 -2.9454324 -1.6099042 2.691667 0.71237713 0.9613842 -2.0547464 4.7443614 0.30399254 0.16914053 -5.3271995 1.7637315 -2.406505 -1.3675092 3.1937351	Ammodendrine is a piperidine alkaloid that is piperidine substituted by a 1-acetyl-1,4,5,6-tetrahydropyridin-3-yl group at position 2 (the 2R-stereoisomer). It has a role as a plant metabolite and a teratogenic agent. It is a piperidine alkaloid, a N-acylpiperidine and a member of acetamides.
503731	-3.0727348 1.0024292 -1.721969 -3.90969 -1.0258136 -7.61841 -5.5533667 2.4855106 -1.2323716 2.2502823 9.692965 -9.3712845 2.018018 13.535181 9.099005 -1.558084 6.041053 -0.37434804 -13.3920145 3.0493698 -2.803123 -6.639898 0.3870812 -7.6938367 1.2301526 -1.835285 -0.68571424 10.526774 -3.6045437 -2.1780062 -0.5628565 -1.0460552 4.7999554 3.108313 1.5495365 4.970452 0.60950536 2.6187227 2.3486114 -3.4722495 0.781456 0.86022365 -1.6960907 -9.65551 2.5634398 -2.296306 8.571502 -4.67893 3.740554 9.068 6.192753 -2.1347804 4.509199 6.716241 -0.20035619 2.506179 -7.9449053 -4.744793 -3.9135332 -2.5994327 -2.7492127 -3.689515 -2.1475565 4.10602 -1.7608333 -1.5323615 2.0971847 0.6923859 -0.399987 5.3141723 5.378228 -1.0861695 -3.0890534 1.2359648 -3.0280747 -4.2619433 -8.949008 11.555752 9.037204 6.0615005 -0.34382614 -4.2465787 -1.2925789 0.595626 2.176041 -0.7678193 -0.6042322 -3.9476466 10.57684 -2.7082691 -2.0374436 -6.1066294 1.6513703 -0.6152875 2.7886713 1.4396361 2.3613517 0.7824632 -3.7218711 -0.45770538 0.94808424 -8.557028 -8.70438 -3.216978 3.7851467 3.4472082 -0.31635886 -4.4999466 3.7828732 -1.5096292 -4.6102304 -1.5841464 -5.3245935 -0.8022099 6.6135435 -5.9388742 0.51353157 -1.1730838 3.4672344 9.348371 6.055103 1.2779326 -1.8437977 -1.5383735 8.429715 -9.403495 5.7120028 6.408645 -5.546669 3.349484 3.5044029 1.1749864 -10.716416 1.3529587 12.274726 5.7587466 -3.1285522 -2.7259722 7.642366 9.439235 -6.5791936 -2.857627 -3.0314863 6.5378923 10.674693 -11.615477 -1.5281959 -0.3109294 -9.087336 1.4837732 6.9960628 -3.115065 -16.664928 5.019613 -2.5913892 2.1938558 6.92211 3.4097722 2.5449953 -9.423954 -5.308028 1.2132323 -1.3166952 -5.687502 10.0018635 -2.934476 9.997599 7.3202105 -3.5520163 -3.7706552 1.421947 5.036057 5.689026 -0.773572 0.65043837 -2.069781 6.83377 3.3271966 -5.1991715 2.1631913 5.0260024 -2.3047788 -10.337185 -4.1812954 5.3245306 -2.1953907 -7.7871876 3.7024796 -0.39692473 2.0243716 5.1551 0.9572604 1.5146928 0.044958457 -6.002825 -0.9450794 5.3910685 -3.1855452 -1.5303471 -1.087132 2.738664 -7.757826 3.2914057 3.6317363 -2.3752904 -1.3357556 -0.73545796 -3.4038239 4.794239 1.3714104 -4.14205 6.9505863 0.5081605 -2.531926 4.9802594 1.5439667 0.7107725 4.77803 -0.021976652 -3.1793292 2.3477669 -6.34492 -6.5305862 -1.6529415 -8.391885 0.055474646 7.17219 -2.6152902 2.2432308 -4.862562 4.618113 9.652494 2.2482514 -4.243407 -2.7108622 -0.10308372 -2.0613167 0.21169202 -1.3225352 -4.317795 1.4159452 -4.357046 -4.8000636 -1.5723791 1.3659856 -0.84366107 3.8778393 -0.34502888 -3.6493254 2.665942 0.70086825 6.162942 4.43154 0.7342894 -3.3098547 -2.356389 2.6058037 -6.346139 0.7967112 -7.4253964 -0.31803793 -7.3006077 -6.5416603 5.120044 -8.148212 2.076405 -0.56796813 2.5826612 1.9506848 5.427713 2.7628517 -4.1598797 0.9134034 12.471678 9.326889 -2.049754 4.3161 6.831464 3.6357603 -0.91143537 -11.625709 -4.2786984 -7.381776 6.4619155 6.90499 -5.202485 3.9856038 0.26314896 9.308765 2.6833386 2.8245869 1.9373283 7.491105 -1.7037753 1.9320567 -5.012125 1.8893411 -1.7907642 2.635307 3.9834957	Licocoumarone is a member of the class of 1-benzofurans which consists of 1-benzofuran substituted by a hydroxy group at position 6, a methoxy group at position 4, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite, an antibacterial agent, an EC 1.4.3.4 (monoamine oxidase) inhibitor and an apoptosis inducer. It is a member of 1-benzofurans, a member of resorcinols and an aromatic ether. It derives from a hydride of a 1-benzofuran.
470999	2.5011976 10.068306 -1.5761251 2.4158692 2.6774848 -17.092945 -4.451159 -0.11872597 7.5041037 5.5551424 -1.3655483 -6.5826206 -11.433455 6.2935314 1.39086 0.0018333197 5.739426 -6.608048 -24.71925 12.506963 -6.562974 -13.683661 -12.5078945 -3.87581 -10.23314 6.177946 -1.5824008 7.9609704 0.90047884 -4.203196 3.8269796 0.008817982 3.6112857 11.234854 19.312605 -4.0757613 -9.368943 9.510107 -0.8266305 -1.3951693 -12.502825 4.031885 1.1772933 3.6398597 -4.310626 -1.3694634 -2.381747 5.258479 -2.2422967 18.640684 4.495875 -5.0378036 8.218697 -0.035251 11.153839 1.8534553 -3.6516745 8.446986 -5.9591355 -5.185781 2.2442229 -6.7930975 2.5517902 10.05731 -6.4204392 -1.326591 3.6989956 6.787673 -2.4753938 -4.3604417 0.33967504 7.2667923 -11.305337 1.8402343 1.3746008 -7.328515 -13.388762 13.832193 2.3588486 5.62341 -11.693586 -6.7450366 -3.9122734 6.9636045 5.6509056 -5.692592 8.033952 0.5217185 12.281982 -6.108979 -0.35248017 -1.0614303 -4.3920627 2.761536 -5.217242 -4.141623 4.101246 -0.8523593 0.77589303 -1.9265449 12.193231 -1.4114376 -12.818371 1.414232 12.681545 3.2824657 0.2562974 -0.7451025 -0.8582269 6.1996403 -7.1474323 5.0982685 4.253966 -0.08482894 18.827145 -11.368106 -1.1214552 4.3752584 10.577172 8.823413 6.8672314 2.2032008 -16.002651 -1.2044945 5.504486 -18.484314 18.900679 6.3774796 -13.225097 6.689785 4.2536097 1.6158153 -11.082764 16.773859 22.301733 2.5730972 6.9918365 -1.0399874 10.709938 11.423544 -4.9972677 -1.5143685 3.3935645 3.9719734 18.301184 -3.076457 -10.117009 21.059143 -13.838449 3.7051153 9.625229 5.6030345 -3.9250443 1.6547289 -2.425155 7.8546557 20.652136 9.887096 14.800646 -4.593224 -16.123684 -1.9418266 -10.515562 0.019965457 2.9662418 -4.5996637 27.727924 7.0818167 -7.698691 -3.1258705 5.074541 7.868302 8.329043 -4.946456 -1.5355328 0.67921084 8.979718 10.008616 -3.0235991 -3.2525275 -11.436319 3.4727793 -8.983958 -4.173577 5.351437 -1.6788418 6.2511444 -12.673816 7.3481574 -0.5981623 6.206622 5.161868 1.8597295 5.0796795 -2.3635178 8.846372 -0.35600287 0.88946414 3.0118315 2.639992 0.6282606 -4.908667 7.0787554 10.995754 8.786749 0.01983668 -3.0885687 1.209302 -1.2753795 7.8400745 1.3267713 -1.2948527 -7.3353815 -4.234586 -4.0148373 9.677326 1.0760492 -1.756566 0.9194251 -5.4392405 -0.66673815 -6.1030064 1.03815 9.781354 -5.5709867 -12.307682 -13.767032 -3.2674036 2.7849412 6.7323 -1.5717252 2.3094387 4.1134057 4.439112 -2.0508924 5.2336297 12.866433 0.38798863 -8.966377 -5.403059 -4.481862 -4.569685 -0.60549223 1.6116271 4.6315665 0.24154687 0.54049885 -5.7377834 -1.3009819 -2.9357004 3.3831584 1.9091951 -5.523585 8.831982 6.2869954 10.563444 0.66885805 -19.22423 -2.6967354 3.7371728 -7.588868 -3.2983499 0.43594712 -3.69182 4.2260985 -6.6794853 8.352272 6.1971564 9.908087 1.0348496 -1.4897735 1.4441675 -0.18417826 -3.3772447 14.7812605 9.019814 -0.69113714 -9.111559 4.785267 5.566522 2.6205072 -9.570763 3.981962 0.3197027 7.0975795 -12.921256 -7.2244587 -2.2397926 9.099654 1.5429953 3.3027856 -9.779032 17.222364 -1.39991 4.035196 -16.412983 0.2713603 -3.7378087 2.8539748 3.9812768	Dibekacin is a kanamycin that is kanamycin B lacking the 3- and 4-hydroxy groups on the 2,6-diaminosugar ring. It has a role as a protein synthesis inhibitor and an antibacterial agent. It derives from a kanamycin B.
16061112	1.9775207 9.476927 -1.609156 -2.8604834 -2.6733487 -6.956047 -6.8295736 1.4080622 -6.997651 8.488909 7.7043295 -5.3302765 2.2649193 6.249693 4.080625 -2.416531 5.728457 3.7841587 -13.417402 4.7666636 -3.592908 -6.5086856 -1.5520959 -6.491108 -5.087473 5.7985516 2.722452 11.386204 -2.5300705 -7.149145 -0.99566925 -5.576936 -2.3459406 6.467991 12.17862 6.1909685 -0.67605376 7.35148 -1.9671959 3.103238 0.32001895 -3.6208644 2.2337 -1.8275558 -7.4798217 0.31820023 0.28695115 1.382178 -1.9307827 5.445214 8.163843 3.1990168 7.879793 4.249834 2.2664623 -2.8414679 -1.7010425 0.08655918 0.12664592 -4.7415676 2.2088947 -7.752476 -1.3096662 8.578691 0.920246 -1.0359035 3.1880684 2.356029 3.6203673 -8.1510935 3.7509294 2.179017 -5.3539643 0.37177077 0.39630792 0.5909077 -4.220294 7.9225597 3.1379569 2.4194057 -2.9504588 -0.706799 3.7671766 7.791689 2.4375534 -2.6963556 -0.5273056 -1.6923364 8.992601 -7.422344 2.5811343 2.264241 7.1488695 -1.8873389 -2.167535 1.854843 -1.9699243 0.88909477 -1.2639632 -0.45245188 2.492788 -1.9883169 -6.5745845 -2.4124887 -1.0059731 3.8298345 -1.9084654 0.16293879 1.8801076 5.8141437 -6.1391644 -2.187534 -9.685231 -4.2468014 0.82612264 0.70687896 -4.6034436 5.6905904 4.8718357 7.0763516 9.413464 0.31886423 -0.2649608 0.3709376 9.131822 -15.269799 9.75028 10.615252 -6.442274 8.064359 9.809068 -2.927358 -5.0649724 1.4620078 8.51119 -2.1730676 3.2083843 1.4986154 9.487467 4.638755 -0.7260933 -0.4633738 1.6456524 6.6021852 8.633977 -10.24882 -2.9263678 6.0620685 -7.0993347 -1.1386118 0.505125 -4.2810826 -12.307862 2.7662256 -2.3592815 -0.051771738 2.5873 7.292433 10.80994 -4.4369364 -9.684932 5.7314463 -1.3230233 -5.2751436 6.674303 -0.51747 5.1290503 7.68293 -5.3200564 3.110583 -0.8462209 8.159924 0.9907249 2.1056588 -0.1816911 0.4693687 9.351341 3.5559883 -3.8067782 -2.1532867 1.4674368 2.5514636 -7.806186 -0.7927987 6.5434813 0.903433 -6.407026 -0.91797876 4.087114 5.785143 3.7766771 8.4849205 1.3427712 -1.929967 2.0000181 5.131397 7.760732 3.6196637 4.4039717 2.50164 0.25702906 -1.7062644 1.6959872 1.2343876 3.1320286 -2.591384 1.2802286 -6.7404103 3.6227393 -2.3404121 -0.32513148 4.259242 6.428951 -8.260255 4.262792 -1.9963806 -1.0002887 -4.8210297 3.8090441 -5.3497133 -1.5081645 3.7529364 -4.4237046 4.5767746 -12.225193 1.3219829 -6.7354813 0.51992154 -3.746578 3.7129722 4.983773 2.2409093 1.4945463 -4.8443446 1.5232543 -1.5686675 8.37843 -3.4073668 -7.03944 -8.437126 -3.7833154 -2.3309846 -0.33799797 -3.0292149 0.95735335 1.7436851 -2.6548817 -1.1178361 -5.441508 5.0556602 8.4862385 2.6804903 -2.5846395 3.9460669 4.3010187 -3.7005477 10.495074 -2.1903913 -7.855012 -4.126736 2.6106782 -4.3224487 -5.460461 -3.4164371 -0.88792765 1.717066 7.523419 -4.5019436 5.8920293 -1.9116588 -3.5318587 -1.0802193 -1.488102 1.491634 1.3350022 8.8914175 -0.061962634 1.0720646 5.7306013 -5.170994 -7.465298 4.509305 -0.60953516 3.8710184 6.686993 3.6219604 -2.2097096 -1.5103297 7.469559 6.538896 1.7560204 0.03078489 6.7301083 -2.247505 1.4256928 -2.7333255 4.180357 0.1785746 1.0900557 2.8702714	Prostaglandin J3 is a member of the class of prostaglandins J that is (5Z,9Z,13E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and an antineoplastic agent. It is a prostaglandins J and a secondary allylic alcohol. It is a conjugate acid of a prostaglandin J3(1-).
129626635	2.7105742 8.047096 1.379546 0.5851802 0.661157 -10.220069 0.82473123 4.4890494 2.746539 5.63617 5.530358 -5.558086 -2.0917053 3.8485456 3.5501444 -6.69079 1.1158102 -2.5667956 -12.91864 7.8215456 -6.024248 -7.9597797 -10.287563 -3.147468 -6.357744 3.6053267 -1.4033201 1.9689064 -0.2976241 -8.845041 -1.9174768 -1.5460503 3.094146 6.3909917 8.896027 1.1313053 -0.2445685 7.5523195 2.453195 0.68536556 -8.039995 3.089871 -1.9053768 -1.6614163 -3.86329 4.6550393 4.129189 -1.5649116 -6.127451 1.1652844 9.910487 -4.2596364 5.549867 4.6747193 9.289915 -0.2313609 -3.3727286 -0.47035864 -5.3382535 -1.9059267 5.4742656 -4.3414073 1.1186913 4.5707927 -3.217549 4.314243 0.7366898 0.7739803 -0.70365024 -3.1224246 0.93657804 3.5209262 -9.79442 -0.2501129 -1.7187495 -2.2061477 -9.538919 2.3719037 1.687574 3.055405 -0.4037463 -6.5791864 -3.7275298 1.2951801 -0.66457605 -0.7180581 5.97616 4.0664787 3.593416 0.48623666 -1.6054777 -0.6145247 1.010839 0.6856979 -3.8298678 0.633796 8.683045 -2.5844078 0.23405716 -1.6044807 6.099425 0.36820927 -7.2847214 -0.33302575 0.48224223 -0.66415 3.3910022 -1.0590696 2.018757 6.4622617 -3.6045275 2.217281 -2.0201309 -1.9297839 7.702368 0.39769715 0.5596305 -1.2345911 4.753464 5.8855686 8.860069 -3.3021202 -10.104667 -0.8805006 4.008757 -11.23599 11.2647 5.850297 -1.218273 7.329622 3.7733042 1.0684487 -8.861698 7.7749376 13.150702 3.2133172 6.701227 -4.093685 10.510427 6.1913276 -2.3118696 2.4471734 4.0697827 2.8855298 12.291663 -4.994897 -3.675805 10.118907 -5.095939 2.3957162 6.6619163 0.3275662 -10.964216 -1.5032146 -0.791681 2.3818812 10.380201 4.892248 9.003546 -3.5925927 -6.183245 1.2906187 -7.1135683 0.42722175 5.406106 -6.3748903 16.084415 4.9593782 -8.293133 0.98662305 5.539523 3.6931996 6.580297 -1.3438281 0.021111414 -0.11893298 10.3664055 4.286559 1.9777911 0.28724653 -2.867074 0.39956436 -6.1437416 -4.04172 1.5710995 -3.1699512 -3.1390355 -0.95001906 1.0606484 -2.9314778 8.7277975 5.8793283 1.158247 2.7390735 -3.0910156 1.9995831 5.3444996 -0.14603375 -0.86295015 -0.4652228 -3.3493357 -5.100692 4.9679174 9.231311 3.38458 0.40280408 1.7510031 -0.49782312 4.1759024 7.1508126 -0.8891264 3.3301287 0.27082598 0.19288279 2.949492 2.4106383 -2.672371 4.201895 7.570434 -1.3821411 -0.49131012 -4.9995384 -3.364057 3.663226 -5.4649916 -6.477346 -2.355457 -1.4610443 3.4584658 -1.3983548 1.9352062 5.9618173 -0.34148157 0.79316425 -0.7440321 -0.4293679 3.8601458 -2.381817 -5.163648 -2.2234197 2.137153 -4.1904473 -4.1909695 -1.2264647 3.2884617 -2.0430217 3.2780287 -1.1127282 -2.1717074 -1.3092374 3.6159718 3.496158 2.7511535 4.2644267 3.1582816 5.2175198 0.51879364 -8.135776 -2.8652189 -2.875925 -2.0151672 -4.0647798 -0.8126635 -0.95841014 1.2526034 -2.442874 2.7638512 2.2027526 4.529569 -1.263052 0.6004807 4.416218 7.9306574 1.5107056 8.920825 4.574399 2.245823 -2.560565 0.9754703 2.4686031 3.5278988 -5.6469345 -4.2715816 -0.16753143 6.20641 -6.2444057 0.5713934 -2.788338 2.3545187 1.4321208 6.262917 -2.3861773 7.281472 -2.8418405 4.723451 -6.4326534 -3.1074111 2.7144363 8.131159 3.9172647	Ni(II)-pyridinium-3,5-bisthiocarboxylate mononucleotide(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide.
1988	2.3469882 4.447562 -1.4222596 -4.083003 0.7007212 0.005389273 -4.5860696 2.4861429 -5.146259 3.0592003 6.3575187 -4.8094397 2.6342304 3.8249173 0.9555466 -3.5094295 1.8968441 0.35777786 -7.545545 3.6380303 -3.4060726 -3.102938 -0.98286456 -4.780577 -0.72015446 1.6361148 -0.6963592 5.876578 -1.8420632 -6.4381638 -0.41054633 -1.4172667 -0.71141875 5.329435 1.5322181 4.3209715 0.4154122 6.8334837 -0.34267083 1.3141419 -2.5115323 -0.57796174 2.1357908 -4.550582 -2.6861854 -0.018955365 3.9078934 -3.554766 -0.4701066 3.1751213 4.4121766 -0.87131643 3.4538798 3.4027553 1.5842842 -0.9618653 -0.14440721 -4.6308684 -4.191188 -0.31576437 -1.7784114 -2.1899168 1.8065115 5.883903 -0.40373302 2.435462 -0.29055828 -0.8882344 0.5497162 2.0863106 -0.31222928 0.84546196 -3.044787 0.28923726 -1.945361 0.46328372 -0.94500726 3.372854 5.507642 4.6479464 -0.008233577 -0.7450624 1.5958818 1.244015 -0.47415033 -0.8665961 3.0924416 2.0630736 7.6767106 -1.1774501 -0.96133775 1.4713668 0.25392312 0.9050444 -0.5906885 3.2636566 0.77934116 0.90119034 0.52043074 1.0568136 -0.6266309 -3.4832046 -4.6861925 -1.830804 -1.3392967 1.0446732 2.0654109 -4.384739 -0.5561129 4.551914 -3.2990184 -2.6003087 -5.870652 -2.161469 1.1191657 -0.31834042 2.8764503 3.2907867 -1.6955297 4.308734 3.7335596 -1.2768767 -3.6314452 -1.4984365 4.7019224 -8.271447 5.9725056 3.2437098 2.9623623 4.8081527 9.223274 -2.0365307 -7.5076003 6.859611 4.8030624 2.6450284 0.8392985 -0.23519428 5.1039853 3.3057034 -3.022388 0.9993768 -3.220029 -0.3486399 5.4864254 -8.021732 -0.83632857 3.970088 -4.916485 2.0006614 2.972602 -1.6339362 -6.7887588 0.7139608 -1.6345352 -1.2662321 3.8336802 2.5712423 2.8544424 -3.850683 -4.346667 -0.77333313 -6.6047883 -3.5213547 3.2966251 -2.2635114 6.9006677 6.189209 -4.951601 1.9085528 1.843489 1.7631673 3.9629698 1.3424218 0.7678623 -3.7515197 6.7734528 3.0814385 -5.116645 -2.8023422 5.348091 2.2517605 -3.0575042 0.19782507 2.8561168 1.1043248 -5.3095307 5.1790805 -1.3794926 1.2603102 3.5593162 2.893589 -1.63057 -1.2686671 -1.0806603 -2.993682 0.511251 0.4975486 -0.6891337 0.76114756 -1.6949979 -6.1880126 0.3753121 2.317193 0.5277322 -0.048958942 0.9068999 0.570172 2.1721816 3.9250393 -3.119816 4.3816977 4.532555 -0.8202271 2.9814024 0.5628356 -4.0945005 1.7792721 0.92661643 -1.3028255 -0.27831706 -2.097776 -5.355699 1.0682912 -7.8525414 0.40415573 4.114593 -2.4544365 0.5514638 -2.7114608 4.234605 4.9221296 -0.5097571 -4.3478966 0.36738172 3.3275702 1.837615 -0.059576113 -0.33150953 1.4097824 1.5934229 -0.43704802 -0.3131439 0.7005855 -2.0111477 -3.4356737 4.084695 0.94893837 -4.270526 2.172554 1.2523767 2.1472716 2.9511483 -2.3273516 -2.159595 -2.3493917 2.873095 -1.3705713 0.32608724 -5.117716 2.5195844 -0.77457255 -2.9008086 0.77878475 -0.072824985 0.355967 -0.27866608 -1.3073974 1.398411 2.5349884 0.13224825 -1.7682518 3.2927268 2.587622 7.2431927 -3.9990242 0.11095778 1.3004854 1.8506442 -1.372112 -4.995921 -4.8689556 -3.3521001 4.0769553 3.5599666 0.6139398 5.286431 -1.8175199 2.3806946 0.19813329 2.5474155 2.3449132 4.8682356 -3.4830163 2.7083306 -4.0927916 1.9754716 4.197902 0.25349283 3.5500672	Acetochlor is a monocarboxylic acid amide that is N-phenylacetamide carrying an ethyl and a methyl group at positions 2 and 6 respectively on the benzene ring while one of the methyl hydrogens as well as the hydrogen attached to the nitrogen atom have been replaced by a chloro and an ethoxymethyl group respectively. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a monocarboxylic acid amide, an organochlorine compound and an aromatic amide. It derives from a N-phenylacetamide.
22873087	0.033891354 3.5366447 -8.235943 -0.61514306 0.16083242 -3.7749238 -7.2629566 -0.40507305 -6.8974314 8.116372 3.4036763 -10.248109 1.1561357 -3.345881 -0.055928994 -3.2433953 2.7408361 -3.8127618 -11.3796425 2.0311656 0.7353997 1.4080491 -1.0619872 -1.9128418 -1.077414 0.23342577 -1.4758961 4.2132125 -4.6683936 -7.078862 -1.4523964 1.664931 0.32177565 4.3657575 2.5293581 -2.4333475 -6.1598864 2.301657 3.1675072 2.71501 -4.0713463 2.8384457 -5.9062715 0.6578541 -4.9711423 -1.9740586 -1.1710634 -3.4709237 -4.1045613 2.2103179 0.71324515 -0.9840134 0.615341 0.8055447 3.345596 1.1818634 -3.931356 -1.1466916 -4.1219807 -4.0179358 4.782236 -2.9922795 3.6817732 2.4495282 -3.4628887 3.5948687 3.7115302 4.860268 -3.3263702 1.8797861 5.1608977 2.9571004 -9.950405 -0.4854045 -2.310527 -2.6531866 -2.5415242 -0.89916253 3.8265839 8.605222 -4.0886006 -4.198548 -9.067579 8.355939 0.9206021 -3.1943407 0.7254881 1.1071937 4.125357 0.8718913 -2.138455 0.9762242 -4.407513 2.6788 -2.1516497 -0.54177177 -0.06600663 -5.6526427 1.0915009 1.7302701 4.422443 0.31653583 -4.35432 -0.8318408 4.045483 -2.0172803 4.7489276 -0.44915968 -0.8377003 2.1932003 -3.8536913 4.0403895 -3.8793933 0.54288995 6.2791705 -3.601965 4.003978 0.33649832 -0.9861457 3.7735004 0.9668231 -3.5706997 0.20920597 0.8302839 -0.83411986 -1.5581682 5.078121 6.8521366 1.5675943 3.4414203 4.714228 -2.1556132 -0.4976381 4.9966497 -1.0274316 -5.912498 -2.0895162 -0.17094332 5.1650023 0.74401 -1.5839422 -3.567059 1.3663728 0.27789158 5.8170385 -3.1274178 -3.8074336 6.096796 -7.799878 0.17236325 1.7394537 -0.3529185 0.50100887 -0.24942988 0.84750634 0.94422626 4.5395403 4.234886 3.1474233 -1.0859355 -4.562142 -1.6833935 -0.8852736 -1.6721652 4.7345114 -2.7802858 7.064646 3.586893 -0.86485744 -4.305284 -3.6801434 3.232057 2.5948381 1.6214966 1.4353538 -1.8685458 4.902767 3.7736795 -4.0361414 -7.48195 1.9068666 -2.188935 -2.5736172 -4.9714675 3.655587 2.0760372 -3.5874298 -1.9974476 4.9076467 2.2970805 9.23595 4.284431 0.9856597 0.7128239 -6.982683 3.1458473 3.8658407 0.107063115 3.1684842 -0.92839485 -3.0074353 -6.6218905 0.15158874 3.0073233 1.1491451 -1.8848399 2.5532742 1.598382 4.8477893 2.844436 -2.815065 5.689718 2.7053716 -2.3573024 3.153866 3.0922081 0.37616122 1.914138 1.6413562 0.5086471 0.24636777 -5.409382 -0.4874202 0.55206406 -6.8907566 3.9581616 -1.0391142 -7.027792 -3.9280453 2.3959641 -1.5546023 1.504301 -4.2961082 0.098448575 -0.37645492 6.005345 1.6220684 -2.050193 0.6940439 -3.0378246 3.6185322 -1.1516271 -0.9814025 1.5521709 -2.99747 -3.3225698 2.9780335 -0.4573991 2.0061293 3.8783154 2.867174 -0.06816667 -1.3534472 6.5711436 0.5942038 6.8925962 1.7654173 -5.6052303 1.4894994 -2.174031 1.653201 -4.455464 -1.7926241 -3.1007748 1.0718918 1.026014 0.3225423 7.125856 1.3345333 1.4884838 -7.255599 -0.37961107 2.9097817 3.178679 -0.16447222 -2.743922 1.4374524 2.8185759 0.933527 1.2537603 -3.4324746 -5.2531404 -0.8317939 -2.5838976 3.788294 -3.9436853 2.9693217 0.06171491 -1.6549109 -1.6816272 2.6571205 -4.9195075 1.5012345 -0.9843689 0.8671625 -4.2286983 1.7862959 4.085272 3.5480683 3.1925194	Mitoguazone hydrochloride hydrate is a hydrate that is the monohydrate of the hydrochloride salt of mitoguazone. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It contains a mitoguazone hydrochloride.
64952	-3.462602 4.841101 -3.1022456 -4.4321556 3.116103 -7.54145 -6.5706096 3.9565728 -2.755784 3.4581544 6.3781767 -4.862775 0.9203151 3.4822428 4.740937 -3.4539678 -0.05323494 -0.24179281 -8.965849 4.3992844 -6.8172655 -2.2786453 -1.6902734 -4.6913743 -0.5381588 -1.836492 0.7141861 5.200985 -3.593492 -5.357603 -0.5891396 -0.4932155 2.0222778 4.779103 -0.054901477 5.8603578 2.9574165 3.4146316 2.0107484 -0.39581752 -1.1897551 2.979506 1.6662076 -0.7670622 -4.5861907 -3.221087 7.463207 -3.575199 -2.5620499 5.4089274 6.051841 1.8462231 5.449019 3.8550231 0.0082270205 -0.44422626 -2.1937191 -0.7818084 -4.922326 -1.9869366 2.6633816 0.25311622 1.6556897 -0.20546612 -5.235059 3.0569108 0.9037787 0.68710893 -0.763525 3.076665 1.2876934 1.0699619 -4.6353397 0.38732314 -4.163536 1.0297982 -6.649585 4.374623 5.962543 7.662146 0.43454507 -3.1258485 1.1167687 2.55162 -1.910075 -1.0789028 -0.61675644 -1.048254 6.5578613 -1.5792065 -3.30193 -5.747002 -1.9460301 3.648503 0.5627547 1.3791296 3.2869759 -1.6024593 -5.6754303 0.8226619 -4.0496554 -1.5526755 -5.6565895 -1.5006083 2.5755415 -0.842229 -1.8304913 -4.725941 1.1064416 4.4017453 -7.7971873 -3.151731 -3.7450578 -3.8259437 4.6361127 -2.9264007 4.3684206 4.7242866 0.44122398 7.788308 2.9041753 -2.9264193 -4.975838 -3.3235993 9.133777 -3.987667 9.856988 3.5701766 0.16996765 3.2203345 5.3426075 1.3238268 -6.6577654 5.2674904 5.572021 0.9525179 -1.8277175 -6.5366 4.6428995 6.3683686 -1.1941152 -1.5211262 0.26734018 3.5632877 8.788584 -7.284089 -3.7471285 3.9489403 -7.6612644 -0.2686215 8.785245 -4.940269 -7.195954 1.3288944 -0.41483474 -3.17651 3.001336 -0.3495468 3.247551 -5.947926 -1.1542146 -1.5256947 -7.7153363 -0.69192594 4.2864976 -4.4217453 8.6377 3.349807 -4.1952825 -3.539893 1.138532 -2.688714 6.753351 -0.8542625 2.9882193 -3.5126674 5.006354 1.8077495 -4.350946 -1.1615827 5.646396 1.3030939 -2.137031 0.8111389 4.175825 2.7805815 -4.9243145 3.2281613 -2.001407 -0.5698274 9.973298 -1.0707394 0.48961172 -2.1160989 -2.8846076 -3.5987813 1.9599226 -0.3908822 0.46386778 -2.5216353 0.450799 -10.432817 2.966108 5.248608 -0.7229419 4.5619645 1.1928604 -0.76573217 7.366532 4.9920607 -2.1552062 7.001256 2.4908297 5.02108 4.185439 4.3632603 -2.3767564 1.9953349 -2.7108588 -1.0296965 1.3927104 -8.444342 -8.839734 -1.3688432 -4.28644 0.7435175 6.3898716 -1.4979364 2.9245381 -0.96163565 -2.616462 9.10935 0.6038756 -3.4264312 -0.82799417 3.099301 -0.6487336 0.27344385 0.2571583 -0.80736434 1.4342421 -3.5715904 -3.2513542 -1.4998585 -0.86937994 -1.007994 6.138801 -1.8150101 -4.380698 0.74716294 2.0893967 5.3326664 6.424192 -1.3486056 -6.756707 0.046867087 3.7671103 -3.380226 0.32946733 -4.4955554 -0.6571095 -2.7724729 -2.9663112 5.0570526 -4.614062 -1.2911458 -2.3280282 3.9860637 1.3927001 3.837648 1.48274 -1.0155663 3.328947 8.071253 10.524096 -5.665839 2.7620156 3.2103288 2.4915175 0.78075504 -7.0237894 -5.029666 -1.1669858 7.0868316 6.1115913 -4.087244 4.904877 -1.8156579 4.4043813 -2.935508 6.482557 -0.916013 5.205264 -3.4510274 0.26185295 -4.6826205 -0.047264546 2.750864 1.9650565 2.2519803	N(4)-acetylsulfadiazine is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the drug sulfadiazine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines.
7048685	2.0411975 5.2495947 2.157677 -2.0071602 -0.1460375 -4.7787585 -0.68369097 2.7269628 0.78659284 2.0094802 3.9613333 -2.2069712 -2.0662389 0.55445766 -0.1020724 -1.5874171 -0.23217496 0.0024292842 -5.1276145 2.307434 -4.2567396 -3.5950255 -3.091995 -2.1896818 -3.361315 0.7974721 0.1905413 1.596385 -1.7304137 -2.5231736 -0.52329654 -1.7706848 -1.328533 1.9049634 3.9110522 2.4902034 0.15950747 3.7169456 -1.2649809 0.15109296 -2.8033931 -0.29486954 -1.2437654 -2.249693 -2.4879167 1.8296441 1.6319273 0.69685125 -1.319914 1.3667064 4.5515924 -0.060357735 2.7069976 1.1696792 3.1694634 -1.541119 0.82875395 0.20867449 -2.8498693 -2.4724457 1.391624 -3.287586 2.5669522 3.0306826 0.9817784 0.37410283 2.2388809 -0.9884895 1.4821756 -0.19703487 0.06478652 2.31768 -2.7570934 0.5985595 -1.3168082 0.3258051 -3.1975048 1.8553572 0.8643449 1.0965041 -1.5098925 -2.4117138 -0.40354168 -0.54038054 0.13162166 -0.87414426 4.296935 3.1904466 4.4378567 -0.1290389 -0.74104124 -0.19045912 0.40525734 -1.2634269 -1.4447682 1.9801741 3.0956502 -0.060978055 1.3637656 0.58092403 3.4443018 1.5563052 -2.6400232 -1.8766341 -2.1298308 -1.5147192 -0.8078408 0.5495045 1.908461 2.263747 -2.9209096 -1.9880799 -1.5184923 -0.24664153 4.1068373 0.5519448 -2.0592186 -0.7458248 2.2874908 1.0664613 4.1743255 0.5588902 -6.468562 0.027268352 1.384536 -3.327978 3.769226 4.4667034 -0.513988 2.598682 2.0602694 0.643776 -3.0507584 2.4554634 4.3272595 0.12780517 2.5840847 -0.095775135 5.659628 0.9666251 -1.1889282 -0.6644367 -0.6290134 2.5034876 5.4962425 -4.6339793 0.42160922 5.436155 -2.5109456 1.3881164 2.594044 1.1827981 -4.6307316 -1.0136567 0.17217821 1.8071588 3.5783796 4.6065354 4.296961 -0.80573344 -2.6387358 1.0064116 -2.7743573 -1.9151053 2.2716427 -1.9978062 4.706194 0.20005345 -3.9258459 1.8223076 2.4852984 3.852338 1.8948815 -2.0808067 -1.564592 -0.8309442 5.466385 3.1935365 1.6851368 -2.8578105 -1.3638475 0.5098525 -2.806601 -0.28340226 0.7195414 -0.19617432 1.3354764 0.17969134 2.041079 1.1285776 1.2403965 4.752279 0.04697582 0.46742263 -1.7490602 0.6374625 2.0097876 0.36830717 -2.0792217 -0.43934494 -2.9837813 -1.1407391 2.852555 3.6101463 2.1415153 0.39461023 -0.4856891 0.38716894 2.0602884 3.0621955 0.26341683 -0.69870025 -0.9916237 -0.5746776 -2.1906471 0.25357297 -0.4884478 1.2615324 4.8547673 -0.7146013 -1.6383523 -0.38124675 -0.47823054 2.7596993 -3.706219 -2.6839406 -0.9132983 1.1032724 -1.2261528 0.359406 -0.03265956 2.762983 -0.4947579 -0.69712865 1.0217593 -1.730136 3.7525697 -1.2137103 -1.8252923 -1.2915301 1.4295673 -0.26216543 0.8669146 -2.6816645 5.352788 0.74938 -1.5185378 0.38695014 0.9348935 1.2098521 1.9684548 0.7614269 0.6609404 0.028461143 0.43629193 -0.7260786 0.9270734 -3.6882572 -0.88112533 0.36175704 0.8075834 -1.1017718 1.682822 -0.99980146 2.333777 -0.9176186 0.3319284 -0.7856436 2.2398925 -2.2952228 0.58098674 1.747509 1.0225683 -2.1969957 4.834355 4.4635177 0.32543087 -4.943431 0.9839085 1.2397159 1.5406274 -1.8131039 -2.2719727 -0.4460579 3.680396 -2.4261622 0.44905964 -0.8145334 1.6653438 0.048292533 3.104914 0.00094889104 3.0618038 -2.612287 1.1387022 -2.9333644 -2.6750557 1.403271 2.3979115 2.722346	Sn-glycerol 1-phosphate(2-) is a glycerol 1-phosphate(2-) that is the dianion of sn-glycerol 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as an archaeal metabolite. It is a conjugate base of a sn-glycerol 1-phosphate.
122391266	1.7888782 6.1165633 2.5273674 -9.778294 0.9515466 -7.76445 -5.374666 6.440893 -8.5596695 5.013835 8.111368 -8.116428 2.931898 -1.6044728 -0.34671247 -6.241297 -0.35574973 5.485139 -10.080365 1.1747789 -7.7321873 -4.3698826 -1.1876342 -13.944483 -2.179049 6.6926684 2.0308952 9.651152 -6.1205378 -8.317579 -1.1115692 -7.299664 -0.046584204 5.3036366 6.2652197 6.9482923 -1.8171291 11.866062 -1.3573967 9.62198 -3.0795186 -8.028528 1.160915 -2.6385787 -11.353189 -0.24847946 0.58278406 1.9490004 -3.2324207 6.5338435 10.26684 4.494069 6.4253387 7.0237584 3.6155412 -6.9891996 1.263925 -2.8046184 -1.6718354 -2.313564 -1.2168415 -7.9624667 1.2081025 10.696681 3.667876 3.579173 -0.24200545 -1.5071375 3.4254923 -2.3652723 0.30567235 1.2585113 -6.5187645 4.280774 -3.89977 0.5421622 -2.4484046 5.5337954 2.0918612 4.184576 -6.2089477 -3.5978923 0.82144976 6.873886 1.4933174 -1.3754609 2.8287382 2.3158777 11.430402 -4.851327 2.3086693 3.22961 4.5904326 0.085268855 -0.4571253 -0.6378173 0.77549624 -0.0207007 -0.8246063 5.5441675 3.3581986 3.45352 -6.7820024 -3.1301227 -5.914559 4.0357165 1.4310887 -1.6810751 4.318104 8.558715 -5.9019713 0.7855908 -10.5059395 -1.9589646 2.552732 -2.0202763 0.8925686 4.903538 5.874221 10.311233 10.99213 1.2238104 -5.602133 -0.7038552 8.364231 -16.560045 8.549435 14.327341 1.330626 5.8442135 14.395121 -5.678306 -6.8690953 5.435687 8.161585 -1.8559276 1.6828562 -1.6787704 13.019494 0.59613216 -5.3065624 0.8678055 1.8823458 7.871766 14.162302 -16.744905 -3.3734317 9.068656 -9.951829 1.4759604 5.6555314 -3.3964093 -11.440135 2.7952983 -4.8866825 2.1512039 6.1975083 7.7526827 13.731615 -4.456897 -12.037871 3.0152953 -5.9955688 -9.136754 8.9917345 -2.5315099 9.35985 9.731776 -6.2675943 5.0721602 1.9545393 7.1454625 1.149754 1.8037777 -0.16763797 -3.3395653 14.857836 5.1794825 -14.439186 -13.904235 7.221886 1.5136182 -6.662032 2.4948177 8.632693 4.760996 -6.0593266 2.196532 3.513667 8.797804 6.356241 11.585089 -1.9374042 -3.6847997 -3.5849106 1.373216 3.0801373 6.961742 4.511726 0.34554672 -6.4321237 -5.13665 3.6313365 4.4474764 0.97203356 -6.907191 3.0067084 -0.04756251 4.0767245 2.5549796 -4.3247943 2.6581898 5.619343 -7.3273478 4.1116133 -0.9061449 -9.300934 -2.1701155 6.9986897 -3.9713845 -1.4856975 3.587026 -8.130299 3.2188654 -19.691784 3.2022111 -1.3957622 -0.73499376 -7.161743 5.3534966 0.98432785 5.1476116 -5.0064163 -5.24708 1.0010915 0.72234535 8.848695 -0.95080245 -3.0301106 0.6766827 0.34732747 -3.9566832 0.8288458 -2.519078 2.3847182 0.62369967 2.4988723 -1.5640546 -6.815944 9.562753 7.7768598 3.04998 0.09501721 2.3258498 -1.3216598 -3.1285567 10.185887 -7.6933074 -4.904482 -7.3184595 1.9679348 -6.914069 -3.846883 -1.9624625 1.8303145 0.011598885 0.65758413 -3.4764044 8.947676 -1.6894927 -4.4564357 -3.3676057 3.3061233 7.4176474 5.3802586 6.4547663 -0.97942847 0.52172625 4.0281644 -4.688023 -8.7030735 -2.232663 -5.7617383 1.5464768 10.328029 3.866398 4.0499196 -1.6584802 8.068649 4.676848 11.216049 2.9203238 7.3435774 -1.9731277 3.2402365 -6.601963 5.334057 0.50847775 4.2935615 5.4083443	N-oleoyl-L-phenylalaninate is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-phenylalanine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-phenylalanine(1-). It is a conjugate base of a N-oleoyl-L-phenylalanine.
11473	-1.2389339 2.0507874 -2.135749 -0.61612076 0.18779479 -2.7088585 -3.567896 0.9162026 -3.9978411 2.859219 2.1874144 -2.506007 0.6157294 1.3089608 1.7969235 -1.1339116 0.83775747 -0.38876754 -4.1598573 1.5916269 -2.012782 0.3735894 0.21713209 -1.7561103 0.23747393 -1.1576777 -1.0278944 1.6687413 -1.1513124 -3.1580768 -2.1174104 0.07543654 0.42296672 0.8560676 -1.2801518 1.8894644 0.66454107 0.82233995 0.28278422 0.66818655 -1.7195109 1.3599755 0.43011698 -0.08655861 -1.7064029 -1.0193812 3.4905646 -2.3542376 -2.129315 0.4634501 3.2573142 0.56362635 1.0482002 0.8048782 -0.5969881 -0.29118145 -2.3707108 -1.9820724 -2.6490011 0.5182536 1.4703473 -0.08066506 0.28516448 0.21003062 -0.9256921 1.9946591 -0.47324085 0.15248615 -1.1847651 1.6086866 0.36088243 1.1770447 -1.7263775 0.97765 -0.70970374 -1.2364984 -1.2435632 1.0012773 2.3332474 3.192292 1.16976 -2.0827522 -0.103435434 1.0225234 -2.1750877 -1.1058342 1.369167 -0.85915756 2.591015 0.28667852 0.10711655 -2.566374 -0.9804734 0.9969598 0.13923885 0.5139349 -0.0039026588 -1.363182 -2.6787157 0.056606635 -2.1879375 -0.29295298 -2.0058262 -1.0349036 2.1067584 0.13353476 0.66038644 -1.8967685 0.7645817 0.5089911 -1.979086 -1.2600206 -2.4171066 -1.1061517 1.8830537 -1.3659536 1.9838464 0.47314522 -0.8051758 1.9267133 -0.029905295 -1.2143489 -1.8005311 -1.4961276 3.5366728 -1.5512582 0.9204594 2.5159426 1.2525203 0.5219975 2.4587278 -0.20041364 -2.2219133 0.857708 0.5803961 -0.09810552 -1.2839066 -3.8768306 -0.7506086 1.1294641 -1.1953713 0.057070006 0.3361146 1.2363843 5.207231 -1.5473247 -0.8081807 0.5486731 -2.657492 0.14827739 4.5371947 -3.5340786 -3.6558294 0.45937538 -0.17122188 -0.33114222 0.8328465 -0.8630689 0.4173492 -2.7765152 -0.21832828 -0.62864715 -2.1466663 0.0029934505 2.694115 -0.82943904 4.3797903 1.4782704 -1.3581485 -2.3251867 0.020470716 -1.1884094 2.7801788 -0.025194243 2.1802723 -1.7155815 3.0689158 -0.30090258 -3.7034106 -1.076334 3.550957 0.6832364 -2.0902603 -0.7453545 1.3381778 1.6111859 -3.5178492 1.2286074 -0.8632208 -0.54124045 3.7050169 -1.0703989 0.2619188 -1.2462202 -3.3367548 -0.7609887 2.0167313 0.42430207 -0.34201765 -0.82192785 -0.49408486 -5.641724 0.77877223 1.5819063 1.0042483 0.306212 0.8490254 -1.048902 3.4228907 1.3728685 -1.3356378 4.361869 1.4797149 1.0564114 2.520128 0.45254916 -1.3948159 1.4801275 -0.46319968 -1.9827344 0.47185603 -4.2658687 -1.6849905 -1.5834541 -3.3549652 0.93960756 3.5065126 -1.4393373 0.4011284 -1.399782 0.79947823 3.6156101 0.92169046 0.1530217 -1.4777555 0.59394914 -2.7387316 -0.38969648 0.65946496 -0.9350319 0.2709365 -2.7633624 -1.1898711 0.42522058 -1.387631 -1.7081352 2.338947 -0.7939377 -1.8122076 2.3109822 0.26914427 2.723873 1.9562159 -0.3751202 -2.036453 0.4666578 1.3385774 -1.548116 0.29171488 -2.19569 -0.063321814 -1.1841005 -2.8199492 1.053806 -2.8194685 -1.1924164 -1.6968849 1.3658084 0.12562184 2.4421015 0.21014142 -0.82717645 0.9337802 3.872479 3.7560616 -2.5220606 1.522721 3.0160525 0.6370195 -0.21420176 -3.1502986 -4.1025834 -2.032317 2.4708843 2.1998959 -1.1174234 3.3170004 -0.32961315 1.365327 0.4570764 0.74068534 0.29588598 2.203478 -0.84433705 1.4787457 -0.6938978 0.83196086 1.4366912 0.89113355 1.4115181	Nitrosobenzene is a nitroso compound that is the nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene. It has a role as a xenobiotic metabolite. It is a nitroso compound and a member of benzenes. It derives from a benzene.
25062237	-5.5824594 11.302858 6.876 -1.468416 0.9938554 -33.524597 4.1485705 -0.7764474 20.022263 8.05188 -0.2998422 -8.558341 -15.70232 9.421262 8.47485 -5.1053863 8.930359 -15.493696 -39.285656 18.958757 -9.641369 -25.689028 -19.353603 -8.825173 -14.230656 3.3553843 5.2999883 10.438486 2.4430616 -10.458373 4.3680916 -3.697903 5.274326 15.001357 27.740099 0.75213385 -9.148841 17.307112 4.8090363 0.6090658 -18.022678 7.2710185 -3.038358 1.9864678 -5.4703403 0.18139541 -1.5751383 12.802233 -2.2049978 35.624523 12.421993 -5.3747582 17.453066 3.522725 25.891668 -0.2509977 -6.4407077 17.051897 -6.27687 -4.5341997 8.04554 -12.289748 2.598521 8.941622 -11.062257 0.41410387 8.243874 6.639098 -1.4093617 -12.363651 1.633956 8.024542 -18.180874 6.7722063 -0.5045198 -11.498264 -29.15113 18.289906 -0.99054044 3.7315986 -16.33878 -12.551798 -9.903565 5.1683354 9.926214 -4.307495 15.436529 4.798204 14.097845 -5.2771587 -2.1499417 0.13006659 -0.63939834 7.1121235 -3.4178405 -8.127689 14.911154 5.002613 -0.39479405 -6.181138 16.644958 -1.1919348 -23.697798 -1.2209198 14.852802 6.436999 -2.9933157 2.658229 3.1660786 9.153074 -12.943953 10.378623 6.0688334 -3.3895628 24.514051 -16.500702 -7.1835456 9.561254 17.036816 14.318565 15.520209 5.8688073 -19.216436 -6.223797 12.008951 -32.33938 27.827345 14.070245 -20.547468 14.13608 0.34318715 8.332393 -21.964573 28.927496 35.41443 7.169257 8.213332 -6.016853 28.079302 23.212618 -13.9551935 -0.53952885 6.4842257 8.382827 37.60198 -14.115624 -13.037454 27.972681 -21.658733 3.5279906 14.354605 7.09743 -16.834854 7.286539 0.79277194 8.97216 31.403217 17.389204 34.156876 -7.319839 -31.80801 1.1826895 -15.699884 -1.4741195 10.22977 -4.8446927 46.864586 13.329989 -19.542261 0.124386445 13.283197 19.024502 14.645462 -3.732779 -5.6909056 0.36957902 23.494816 22.794676 -5.696312 -4.099269 -17.709307 3.8477545 -16.553732 0.9227355 1.8388081 -5.9885798 4.705221 -13.563893 6.364881 -1.2320083 11.806095 8.893986 4.4298124 11.249692 1.119205 12.636514 3.4893987 1.9937309 3.8572776 4.2139163 1.1003789 -3.1070077 9.168274 22.917881 8.574263 -1.8503276 -3.0833635 1.1733558 -0.5667803 13.520244 3.4052477 -4.3624926 -12.32272 -6.4773374 -8.497205 14.45483 -4.521648 0.054447606 8.693612 -9.870747 -3.662304 -0.35668966 -2.1811614 16.729517 -7.3579354 -15.829239 -16.130913 6.1849422 6.8406796 9.225091 -0.38253707 4.2336564 3.7068605 2.378965 -3.7902424 2.678355 17.545013 -1.6810175 -23.816969 -10.445312 -4.9159994 -1.5343356 -0.5519298 -4.980138 13.908827 4.0464816 2.8941498 -11.730458 -5.084563 -3.0555186 6.262227 5.8323417 -10.82342 9.414153 10.556961 13.557177 0.4701609 -24.60751 -10.691962 6.051755 -11.385061 -11.841109 4.2964354 -2.4810395 3.3238933 -6.974317 11.876934 10.357904 17.883583 -4.3579626 1.9824741 1.0311776 2.6315718 2.345749 25.799124 23.696533 -3.1157014 -11.488999 12.714475 11.489837 -0.07719922 -4.0228615 4.489127 0.6425847 17.108912 -15.597914 -9.610059 -5.986718 20.759493 5.850939 10.004804 -10.626758 29.53735 -2.9179144 7.5168347 -26.384369 -4.419102 -5.9235044 14.763871 6.8863115	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has a role as an epitope.
92136129	-1.797974 2.632629 -0.5730394 0.7466557 -0.49699435 -8.069831 -0.40839523 1.5093459 4.015459 2.7714972 1.8684822 -3.685327 -3.5173285 4.188963 1.9926246 -2.645289 1.3641237 -2.2502084 -10.516229 3.990672 -4.209762 -6.594182 -3.6845794 -1.9862908 -3.1509213 0.7420205 1.6019363 3.0965745 -1.608669 -2.1525655 -0.43867227 -2.1929862 1.3838506 5.365625 5.250155 1.5626839 -1.6730989 3.2612703 -1.1125758 -0.33500147 -4.095635 0.83085126 1.2384988 1.5679249 -2.8643112 -0.37910488 2.4051416 0.5126704 -2.396515 7.2542048 3.5979693 0.29112804 5.238256 1.8333448 2.9675064 1.8627414 -3.347892 2.353485 -1.7002784 -1.2787671 2.835726 -2.1859722 -0.73288625 0.89299667 -3.600012 0.38916573 3.0550222 3.7899194 0.30651715 -2.6775978 0.9182134 -0.031904906 -2.255759 0.7011627 0.20457503 -3.8482072 -5.8184457 6.4185834 2.4666898 3.3146703 -0.7667546 -3.9000542 -1.3658476 1.3202951 0.662494 -1.3240297 1.2147678 1.3072722 4.5452724 -1.0946879 0.30960068 -0.31508145 -2.3414168 1.6508036 -1.6718575 0.22477947 5.901231 0.8289732 -1.1427684 -0.45949447 0.22166625 -0.26975885 -6.8336954 0.9677533 3.8805661 0.7459383 -0.89457685 -0.32742822 1.1389865 0.6936879 -6.500771 1.5367813 1.8502129 -2.463657 5.804768 -1.9872849 -0.6179667 0.85634613 2.4612157 6.007952 5.0299754 -0.3130689 -6.367884 -4.4369116 2.7456334 -5.9722447 7.004462 1.9141533 -3.0050886 4.0351353 1.8336052 1.0423634 -3.219503 4.563673 7.8401604 1.1928189 5.4859195 -2.0070176 5.019754 5.6186585 -2.9472623 0.046511352 1.0399718 1.2857344 9.041304 -1.0847565 -4.0607824 6.014319 -3.467141 -1.0737644 5.0485573 -1.1243588 -4.038543 -0.19654918 0.16953412 0.7676932 7.3749375 0.89672935 5.091557 -1.7162029 -5.1005588 1.2473248 -4.352941 0.5717996 2.1538978 -2.1414955 9.811466 2.1322086 -5.4584436 -2.2630107 3.670668 4.304993 4.555553 -1.0925746 -1.4725015 0.5796517 5.1149282 5.7633743 -0.22808996 0.8140008 -3.350949 2.8173006 -5.13644 -0.252279 0.31636742 -0.540303 2.1345243 -1.028384 2.0746207 -0.552239 3.2807593 3.8540885 2.2792099 3.1285906 -0.9586533 1.375644 2.9484692 0.8230347 -0.4256067 0.24666964 -1.4849899 -4.5484405 3.4981985 6.8298407 1.8614804 1.6851202 -0.54387057 -0.31558207 1.9645126 4.4257154 0.30644408 -0.19809432 -2.163516 -1.1227971 -0.75311863 1.8025836 -0.4480093 -0.8491914 -0.068367764 -2.757517 -1.4082296 -3.068097 -2.5945897 3.780686 -1.0150726 -5.7985353 -2.0150378 1.279485 1.6232547 0.255045 0.8937084 2.5113285 1.7894112 2.8657005 -1.069993 -0.5772415 4.111859 -0.12441106 -3.8233576 -2.6702795 -2.1394122 -3.3618078 -3.1892579 -0.025919352 2.7104707 1.1162392 2.6250207 -2.0207348 -1.961543 -2.2147236 2.5400753 3.021523 -1.6000102 2.9856255 -0.3436657 2.3616393 0.9624205 -5.116642 -1.939715 0.7368693 -1.3155926 -2.7757745 1.2791996 1.1616405 -0.59569955 -2.332171 2.359872 1.8950953 2.5841289 2.1533623 1.5922878 -1.1429033 0.3458017 3.4765043 6.8118877 4.366755 1.2835548 -1.8069245 3.385944 0.76561576 -3.017292 -2.2215524 -0.85072994 2.5329113 7.212017 -5.1178746 -1.2116767 -1.4973096 6.5569763 2.6874459 3.6269073 -3.7154064 8.232904 -0.73813707 0.5069184 -6.3395133 0.32606193 -1.7697845 3.6382613 2.844945	6-deoxy-6-sulfoglucono-1,5-lactone(1-) is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfoglucono-1,5-lactone, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 6-deoxy-6-sulfoglucono-1,5-lactone.
64947	-1.3341652 3.249225 2.1375716 -0.07988765 -0.24241231 -8.705336 0.07320753 -1.5467725 5.3608723 1.6396704 -0.29666543 -2.8730762 -4.3265405 5.155481 2.5857933 -0.72800034 2.6208365 -3.4517872 -10.992644 5.606243 -2.034308 -6.026935 -4.176944 -1.9265295 -4.745138 0.69086057 0.2822212 3.0272334 0.871081 -2.4450867 1.3189209 -0.5769953 1.583618 4.647425 7.9812574 0.11233152 -2.4140809 3.9887528 0.9363411 -0.507857 -4.86066 2.2037163 -1.0239186 0.2506293 -0.72005725 -0.5608827 0.07442978 2.2202957 0.20761591 9.223847 2.8705785 -1.9029102 3.8944707 -0.11995566 5.8725963 0.61153233 -1.7295427 3.5641453 -1.8070879 -1.2792839 1.3690997 -3.5514905 0.15875295 2.9888794 -2.2053525 -1.1643472 1.281226 2.1511827 -0.5542448 -3.544135 -0.1111165 2.2869322 -3.45769 1.9897847 0.6767084 -2.8351445 -6.764659 5.5893407 -1.2176973 1.3840185 -3.33316 -3.3085399 -2.2889087 1.0958015 2.0496528 -0.9080312 3.895532 0.15891764 3.5614192 -1.6384801 -0.6182404 -0.09821656 0.3787108 0.99752265 0.21420512 -1.5744565 3.58723 2.4463375 0.54412043 -1.9723709 3.689476 -0.6050929 -5.778342 -0.27484697 3.9255917 2.5843344 0.22475207 0.19343239 0.6331066 1.6266905 -3.0071664 2.093914 1.7994742 -1.5009829 6.614295 -4.2408257 -1.5491526 2.1186585 4.3859973 2.61817 4.2734094 1.318943 -5.1520486 -1.219467 2.1577983 -8.5102825 6.4084163 2.7947204 -5.962999 3.853635 -0.13195972 1.9055344 -5.0073934 6.4828563 9.248037 2.1117964 3.0261197 -0.6343456 6.5619683 6.140825 -4.1067295 0.40059128 1.2340649 0.855967 9.524846 -3.2087536 -3.9941163 6.655889 -5.705455 1.4636887 4.1698546 1.5227588 -4.712909 2.0037262 -0.44187832 3.2262976 7.4434905 4.0329857 8.296943 -2.4079518 -7.8516154 0.7480031 -3.0160577 -0.6667034 2.8489835 -1.3851821 12.540354 3.5418766 -4.443848 0.21314575 4.022261 5.295239 3.4808187 -0.8526396 -1.3008108 0.55297637 5.297194 5.414148 -1.1155307 -0.39434373 -4.5202494 0.91064936 -4.1392803 -0.17726526 0.9488101 -2.3438835 1.5467257 -3.2078524 1.1515055 -0.31716213 2.6368594 2.114088 0.9977462 2.5404537 0.4340817 3.4623888 0.968558 -0.096586555 1.1243756 0.8790165 0.8273907 0.004355386 2.645255 5.886936 2.2759125 -0.38609233 -1.28725 0.78953683 0.37784857 3.9527688 0.8152691 -0.7939192 -3.7853515 -2.0913286 -2.564019 3.1150808 -1.015782 1.3789378 2.3437946 -3.0501378 -0.72142386 -1.5923808 0.20082527 4.277354 -1.3618851 -4.4013567 -3.872777 0.90500194 2.2926154 1.1783838 0.82742727 1.2352723 1.1402346 1.0181706 -1.0716503 0.46841708 4.6519737 -0.10961771 -5.806106 -2.6512372 -2.2115302 -1.1795254 -0.96716356 -0.49057496 3.5823889 1.3951497 0.45825252 -2.6631749 -0.8278791 -1.2671493 1.1988764 1.2807207 -2.556496 2.1980069 3.6193526 4.114866 -0.27050883 -6.173669 -2.9234798 1.6024144 -3.9220479 -2.1743681 0.7389389 0.34939337 0.7975466 -1.8286669 3.0920057 1.5487703 3.4029062 -0.38598636 0.3811521 -0.23326553 0.2094061 0.3564526 6.5930953 6.006843 0.06806883 -2.5967689 2.992536 2.5762608 -0.18443796 -1.2472131 -0.18073335 0.33178398 4.30651 -3.7363775 -2.2192202 -1.8353658 5.0467353 1.5022544 1.4679961 -2.2334535 8.014157 -1.1711295 1.5878133 -6.007131 -1.1363554 -1.6305254 3.3266022 2.6195717	Methyl alpha-D-glucopyranoside is an alpha-D-glucopyranoside having a methyl substituent at the anomeric position. It is an alpha-D-glucoside and a methyl D-glucoside.
51040682	4.8425326 9.356694 -1.0937911 -6.443278 -14.252151 -14.740394 -10.120957 -2.0450628 3.5549579 14.163762 14.7273035 -8.081917 2.2898452 11.17078 4.3335094 -3.5014741 21.107775 -3.4798918 -22.260601 6.6507673 0.35943574 -19.18221 -9.167537 -5.0983562 -14.633 -4.5279794 4.8200216 26.387646 -4.505078 -12.331875 1.2872651 -4.0056386 -2.917664 13.5305605 16.171019 2.9595346 0.013027251 11.722013 -1.2829335 1.188857 -4.752468 12.78226 12.885769 -12.590479 -3.1357322 -12.985377 2.374567 -1.9999074 -1.6268505 11.89145 17.183458 -8.173561 10.352913 4.0277023 8.209403 11.984796 -7.451963 3.4608397 -4.6350093 -2.7725723 8.946582 -11.658919 -5.9499645 25.087677 -7.934137 0.74346036 11.677421 5.0609837 10.50078 -0.0018426478 -6.544313 7.492368 -16.79084 4.16511 2.80628 -3.6791942 -18.130424 20.859068 7.1959524 13.422161 -6.4697475 -3.8655057 0.70588744 13.99982 4.177981 -9.835986 3.8032603 -5.724821 21.496567 -6.295017 0.07917884 -2.3017054 -0.61903083 8.606329 -5.0828986 6.259214 9.990776 7.031377 -2.640328 -6.806136 5.4113007 -16.138805 -13.627173 -3.3401418 6.3795795 8.004892 -6.8932285 -18.760551 -1.6655549 13.337608 -8.540729 1.5964342 -8.240281 -7.0873523 12.734816 -5.556638 -0.7608459 2.590621 7.027015 12.150174 2.6934028 0.8971121 -2.2019153 -5.7338386 11.43273 -23.582869 20.298807 7.634705 -2.3943672 17.402063 5.826133 0.2247137 -18.036762 14.005774 18.749884 6.511234 2.4818165 4.732171 19.239876 16.859966 -9.260183 -3.520815 -5.9293184 5.868021 14.333596 -23.35949 -8.330797 9.62416 -12.553079 -2.2709768 -2.8732693 -1.1854548 -20.798412 8.187487 8.042934 -0.50967413 8.437491 10.654307 16.551273 -12.860069 -16.250637 7.2233653 -5.3033986 -9.908632 -9.468086 0.6054982 26.20722 16.098978 -22.541391 -5.667594 6.0806785 18.001709 5.245245 7.5560455 -6.6633973 -7.8958406 9.563517 19.716707 -5.172873 1.3143792 -1.7875468 1.5725607 -19.469013 -2.1218245 2.8389325 -3.1282299 -15.67309 7.3457127 3.6791546 2.7242436 10.148433 7.3022404 7.6390142 -5.6381936 8.797291 -0.17754003 21.816914 -2.105558 2.7088892 8.411077 -4.388171 -2.831645 6.2956033 18.535608 2.206422 3.1326 9.707791 1.846179 10.204222 11.560097 2.8333244 -2.2978435 -3.719264 -15.432811 5.0181828 7.0659246 -2.7575603 -1.1257002 7.90829 7.793102 6.245462 -7.0808244 -9.973526 4.279771 -10.220542 -7.2822194 0.7950566 6.242894 2.5965962 8.694111 9.270075 9.956905 2.8218496 -6.127435 1.1443163 6.1179056 3.2933133 -2.276069 -10.569627 -14.807785 -3.7699723 5.1821413 -8.250534 0.4454284 -5.710708 -6.3314795 -3.0640304 4.5943356 -9.6638775 -7.0490537 6.707878 7.034027 -6.8691993 -1.0413662 -1.799304 9.698184 1.9212043 -6.7018485 3.148826 2.0070696 -8.225227 -3.641278 -5.213158 -3.3467612 -7.475495 -2.3460567 -1.7416215 1.8443154 6.9523864 -2.9214158 0.35926896 -10.198189 0.35699344 18.0063 11.428854 -3.8833878 -5.6336856 5.52244 -0.9075503 -3.5740554 -27.472633 -1.6158795 -8.289585 7.218123 3.7194703 -8.416314 -7.0767384 -3.314377 17.837574 5.6944 13.970439 -1.2234536 25.165514 1.1222198 -5.4922523 -24.969183 4.928559 -1.5978042 4.450676 16.119263	1,30-diacetyltrichagmalin F is a limonoid that is the 1,30-diacetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol, a secondary alcohol and an acetate ester. It derives from a 2-hydroxyisobutyric acid, a tiglic acid and a trichagmalin F.
91972221	-4.2678437 12.063888 7.2908363 -0.77311504 1.1543679 -33.240547 3.673171 -0.90713364 20.20894 7.229977 -1.1802446 -8.892623 -16.155354 11.5624275 8.57623 -4.858747 8.86013 -14.330214 -39.568886 18.779612 -9.2932825 -24.136408 -18.463928 -8.3810005 -14.873396 3.8199677 4.0787225 9.825499 2.6495965 -9.279811 3.903108 -2.8746982 5.2779922 14.451322 28.222237 -0.29143614 -8.813288 16.569016 4.107551 0.054356672 -18.743614 6.0326285 -3.3705037 2.123704 -4.881391 0.72470164 -1.6059247 12.21055 -1.8656865 34.750412 11.527848 -5.141835 16.617722 2.1667435 24.741076 0.3018791 -6.6762857 15.891828 -6.2767215 -3.921891 7.053385 -12.3516035 1.4869891 8.966156 -9.844829 -0.6924182 6.8569965 7.0247126 -2.0674648 -12.920895 1.3557428 7.919029 -15.544535 7.2602205 0.49499115 -11.131505 -27.283438 18.784737 -1.8528385 3.3943987 -14.093794 -12.024116 -8.909778 4.4515395 8.773001 -3.0805047 15.611397 4.6100173 12.811442 -5.7149906 -1.438466 -0.8709547 -0.96704197 5.013565 -2.3771372 -8.744706 13.967676 5.5607476 -0.1726784 -5.96948 15.67663 -1.0259122 -22.8587 -0.7426903 15.38956 7.1153746 -1.4485497 3.6342707 3.2525873 7.2883525 -11.908545 10.621472 7.5755506 -3.980059 24.17761 -16.081558 -7.587588 8.282997 17.03631 13.59664 15.849509 5.631131 -19.751186 -5.974924 10.351327 -31.863796 25.869993 13.11026 -20.513649 13.114322 -0.3128208 7.029053 -19.587711 26.69689 35.196636 7.697976 9.089102 -5.718224 25.246048 22.367516 -14.280997 0.17155331 7.118193 7.1338863 36.644188 -11.90306 -13.296536 26.45491 -21.079193 4.065207 15.26281 6.8750253 -15.92953 6.204955 -0.10182127 10.037412 30.579487 16.646374 32.39181 -7.0406017 -29.882574 1.7035725 -14.258767 -1.0766202 9.801427 -4.3053575 46.693516 12.017165 -17.460888 -0.25010526 12.876538 18.354204 13.839844 -4.495585 -5.404446 1.4930708 21.097767 20.429619 -4.816025 -2.6725872 -18.057722 3.902948 -16.226309 0.19172795 1.8087102 -6.478626 6.005488 -14.068392 5.754754 -1.8744793 10.905268 8.811628 3.6938727 11.494828 0.9886379 12.937095 2.865593 1.7599858 3.3722503 3.829302 2.20296 -2.2968013 9.141596 21.928215 9.1088295 -1.7703947 -4.321014 1.0685027 -0.53017116 13.754018 3.594771 -3.9065087 -13.005642 -6.611398 -8.879056 13.567213 -3.7565732 0.6944538 8.374342 -10.873444 -4.119495 -2.3288622 -0.69250363 16.189568 -6.57964 -16.439222 -15.899363 4.854542 7.9633503 7.631824 0.49105918 4.1696587 4.9004483 3.3711977 -4.3945813 1.9483654 18.36044 -1.3175073 -22.879372 -10.028924 -5.9869037 -2.8359468 -1.1763093 -3.5604217 14.142032 4.503389 2.3890169 -11.626364 -4.349698 -3.2123506 5.632662 5.5077667 -11.244476 9.204592 11.661603 13.932433 -0.13073286 -24.546701 -11.252883 6.318316 -12.197142 -11.032271 4.7758737 -1.5787055 3.2418575 -7.191827 12.074114 8.869688 16.299911 -3.1848638 1.867265 1.4322642 1.5449557 1.4407021 25.639688 24.06691 -2.1745238 -11.43424 11.990638 10.71467 1.3855643 -5.1482124 3.3569994 -0.019419506 16.6618 -14.989324 -9.929455 -6.8718596 20.31463 6.11651 7.6466317 -9.433798 28.774986 -2.185386 7.5566397 -24.339281 -3.6749692 -6.255838 13.952485 6.4157157	Alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp is an amino tetrasaccharide comprising alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) alpha-D-mannose residues linked sequentially (1->3), (1->3) and (1->2). It is a glucosamine oligosaccharide and an amino tetrasaccharide.
50200	0.2563542 5.48191 -5.114401 -4.3136024 -4.7001023 -7.145452 -4.9031334 2.5440896 1.1526892 1.0019867 10.950382 -10.62587 2.4116216 16.954756 7.236796 -2.4344442 10.327441 -0.70790964 -16.390257 3.3694286 -0.831856 -9.5114355 -0.7014048 -5.383212 -2.567209 -2.1722217 1.6500796 16.198792 -2.3769932 -4.9610662 2.0896194 -3.82837 6.272095 7.049883 6.196923 8.39758 2.9871035 3.576057 2.8448858 -1.7649521 1.1823288 1.4239058 -1.1865153 -12.408866 2.5892818 -2.3298304 8.4086485 -6.8028073 4.9713874 5.811265 7.147159 -3.1976323 5.2346463 8.152359 1.5029138 3.9963903 -8.068978 -4.896098 -2.798448 -3.775305 -0.18995926 -3.0355997 -2.5646143 5.1885343 -3.3974884 -0.48406005 4.1223226 5.0850163 0.63439584 3.3073056 6.042464 -1.9509789 -4.6699657 -1.4541557 -2.5490077 -4.937685 -10.742451 11.527062 13.044065 9.718488 -1.7811692 -6.0389533 -0.11867285 2.6040924 1.7408566 -3.549934 -3.686602 -6.372842 10.534008 -3.625502 -5.2707644 -3.2106225 2.8618913 0.37782595 0.05307375 4.400032 5.0909834 2.6098773 -3.2785234 -1.8003943 3.0979004 -13.614695 -10.388747 -3.0685294 1.2212976 2.818926 -0.4501445 -4.8741484 5.446808 -2.4865065 -4.351937 0.20014627 -5.9959784 -3.4645364 5.5941553 -4.0413713 0.7811624 0.05999136 3.6469817 9.697696 5.7259765 1.0624684 -1.1720688 -2.7700605 7.923484 -11.871703 10.970024 3.1346836 -6.8631163 4.620551 3.4732785 1.3477845 -13.746088 2.4732401 12.113583 5.327978 -0.9170359 -1.6585622 8.980232 12.320502 -3.9798646 -3.5494056 -6.398964 6.846436 9.389477 -11.871488 -3.2202713 3.0833616 -8.685306 -1.5866702 4.3499045 -2.4416492 -21.348545 4.961671 -0.90722775 0.64625645 7.2677817 2.9150095 1.9327545 -8.747211 -7.559226 4.586252 -0.6650767 -6.7589746 8.496254 -2.7088227 10.242464 10.785939 -5.540297 -5.632336 -0.72494996 7.0221562 6.965421 -2.0237987 -2.0271497 -1.798194 6.151058 5.361068 -2.1852503 1.8284864 3.5110805 -2.4822552 -10.631143 -5.8917546 2.3218818 -4.330693 -11.090788 4.123688 1.6829472 1.5890626 4.7648344 2.9220245 2.689255 0.04300058 -3.9170558 -1.4690189 5.0365696 -7.280276 0.6636987 0.67483836 0.6721426 -6.799881 2.521838 5.785881 -1.7720369 -0.39868313 0.16272447 -4.8942647 7.66163 2.2858052 -2.662118 7.3477206 1.8975614 -3.8621743 3.3216317 -0.49379444 2.625717 3.799499 1.4234443 -1.5251871 2.8228486 -3.8974202 -7.9352674 1.8217709 -6.679463 -1.1501966 7.3820834 -4.295928 2.9465744 -4.0438833 7.181091 9.890253 2.7570229 -4.35483 0.032373466 -0.58073217 -3.8552072 -1.4907733 -2.2065067 -5.049798 -0.119981594 -5.1337852 -5.7292056 -1.406663 2.1683743 -0.62847376 3.1268055 1.8398769 -4.0565557 1.3087636 0.7649883 7.90038 5.484177 0.8729877 -2.6668346 -3.0873406 4.7154155 -4.9441133 1.719115 -7.310362 -0.3833534 -9.687388 -4.61458 1.4893007 -8.792464 4.509625 2.0450356 3.0510135 1.2940398 3.9603536 3.5701644 -4.6119566 3.7464533 11.746923 5.492346 -3.4742436 5.5262785 9.115099 2.774424 -1.8854778 -17.649805 -1.5992463 -8.77874 8.321699 7.0483723 -7.2816386 1.5104277 1.6242268 8.548564 1.672101 2.7412643 1.6664027 8.628007 -3.3658922 0.6793439 -7.559247 2.1133504 0.2467319 2.431647 4.737995	Mollicellin C is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 8, methyl groups at positions 1 and 6, a 3-methylbut-2-enoyl group at position 7, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense, it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, an aromatic ether, a member of depsidones, an enone, an organic heterotricyclic compound, a polyphenol and an aromatic ketone.
132282534	6.2209244 8.843934 2.5182285 -6.780084 -4.0552783 -6.6903896 -7.5687423 1.2000066 -12.304243 9.524486 16.504725 -6.058024 7.256616 1.9738765 2.4047709 -5.7507687 7.287221 6.136039 -12.704872 4.1357903 -0.9596137 -3.165636 -0.3641584 -9.392037 -6.901662 5.1548276 5.205247 13.671362 -5.136776 -7.732991 -1.9598198 -6.967313 -4.672338 4.6879487 15.983642 8.138579 1.4777677 8.221038 1.457466 7.249013 2.6319985 -8.823772 -1.3866976 -1.1292882 -7.6698527 5.1445084 -0.008124478 0.37689644 -4.7862554 1.963511 10.221308 6.440722 6.9318447 6.966402 1.8814825 -4.6490893 -2.9735508 0.9047962 0.8805026 -4.3720393 1.350912 -7.847316 -2.5765204 11.116549 2.1191616 1.7825708 3.5739 0.5193611 6.5840893 -12.557178 7.1329455 -1.274326 -5.558864 -0.59647465 -2.2402742 2.9121401 -5.5864305 8.387642 4.7191663 4.1303043 -3.582986 0.24796638 2.2249308 11.960161 2.882287 -0.99662596 -5.271511 -1.1131831 9.423026 -8.042182 2.590278 3.90183 8.699082 -1.8364427 -4.207526 -0.35557067 -1.1518636 0.4606419 -0.9067121 3.015841 4.7177124 -0.5638467 -6.006925 -1.8913583 -8.329114 6.1411257 -1.4298466 -0.6893974 5.28669 6.7842984 -4.6191072 -0.09597339 -13.432653 -6.428864 -1.1219206 2.800886 -8.576098 8.941624 6.6231146 9.659672 15.190231 -2.3472688 6.8301177 0.5872382 10.6578045 -19.91785 10.548666 13.975909 -5.667843 11.031208 9.885965 -8.487451 -5.822462 3.046843 8.194399 -4.6638827 3.8880284 -1.4024138 12.8272505 5.9475255 -0.99845445 0.25953588 3.8141217 5.6997766 8.630084 -16.483042 -3.9268923 9.690331 -6.29426 -2.558592 -2.8681717 -2.2242024 -10.95803 1.4505565 -0.36156613 -0.33916876 -1.589232 8.099021 14.408307 -3.7838607 -12.697803 8.416541 0.69175065 -5.2776523 10.54777 -0.24757066 1.3527858 12.31045 -4.225532 5.07976 -1.6080213 8.548163 -0.48795846 5.407921 -0.2830338 3.2740066 11.843484 2.8839078 -4.69805 -3.8453407 3.0179071 2.6006546 -6.2636094 -0.69723535 6.783806 1.2771575 -6.722895 -1.2038678 2.4508975 6.8822656 3.2532527 11.496766 2.6815608 -2.39773 3.271835 7.6772895 9.445892 3.1123335 6.484145 2.8849616 0.6208708 2.3660026 2.21034 -0.28321588 2.875269 -5.581832 2.0981288 -6.4332542 4.7525754 -3.356523 -3.8050241 3.8737023 9.238541 -9.318712 6.7237105 -5.3678036 1.8401768 -9.988258 5.3415604 -3.3935618 -3.138554 12.088917 -7.8464675 3.7169867 -15.929194 6.5389 -7.848132 -1.9033952 -5.039581 4.7818885 6.1171584 2.431441 -0.2336919 -6.2001414 3.6312408 -0.717532 8.907774 -5.7972283 -8.369343 -8.530183 -3.001068 -1.2716463 0.9458588 -3.619352 -1.1377473 5.3542886 -3.6205418 2.2820883 -4.6818085 12.695435 10.138741 3.1759055 -1.4604464 1.6073472 4.1157856 -6.367161 11.725189 -1.1784431 -9.461041 -7.9590845 6.1536937 -6.3939333 -4.9907722 -4.653717 0.49319956 3.7741847 9.497992 -3.113056 9.296778 -2.9422202 -6.095588 -1.6953422 1.9912832 4.179963 -3.4312296 12.518172 0.7732913 4.102003 6.7758512 -5.4116554 -9.273021 9.513987 -4.634369 2.651842 6.697563 9.036192 2.263185 -4.9700317 7.034396 8.179872 5.9486537 2.6974156 3.3954477 -0.8936776 3.623144 0.14773567 1.5778476 2.3016212 2.0026302 2.1055446	(4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoate is an oxodocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid.
89516	2.1151109 3.4330873 -2.2513728 -1.3872019 -1.0878043 -0.939675 -3.6229446 0.9802109 -1.6362635 2.034647 3.5011988 -2.7932405 -0.16812986 7.36879 1.5514979 0.32325295 4.250687 -0.010273337 -4.1903653 2.8206897 -2.3825846 -1.2002236 -1.8209598 -1.5734657 -0.4157291 0.62232614 -0.65822923 5.8784018 0.13132668 -2.2331495 0.8745438 0.1454826 0.9684551 2.81181 2.8963535 0.9199213 0.83005583 1.5215838 -1.3339577 -0.76248133 -2.2406402 2.0835588 3.985093 -2.6875005 -0.21087381 -1.9781524 3.3698041 -1.8243307 0.026149169 2.2761462 2.7575119 -1.3784401 1.121666 0.5565697 -0.803215 1.1342478 -1.474821 -1.2186939 -2.5128884 0.8499131 -0.1469771 -0.10606399 -1.4413995 1.784702 -1.0534666 0.47405833 -0.8833744 2.5499072 0.18327272 -0.45932359 -0.6632893 1.837643 -1.1261133 -1.341116 1.1448854 -1.8897531 -2.4046335 4.613284 3.9623466 3.1717129 -0.47517177 -1.3535451 1.0313973 2.5355396 0.44576627 -2.723348 1.434488 -3.6958199 5.6879034 -2.9935532 -0.1613845 -2.2235937 -1.2292484 0.65972775 -0.7534267 3.0304606 -1.0714163 0.9148861 -2.0477257 -0.41604194 -0.3597126 -5.72019 -3.845522 -0.45877784 3.450472 0.9847298 -1.7738113 -3.740973 -0.64894664 1.856685 -2.3191364 -0.9208406 0.03684249 -1.8758717 4.108133 -3.5614662 2.2998416 0.45066953 1.5097302 3.2382274 0.18640633 1.3697164 -1.9779863 -0.92557466 4.7185125 -5.0411506 3.9957323 1.5375266 -0.5345123 2.810589 2.7278755 1.6079031 -6.188588 1.7531128 4.427688 2.0267062 1.0524354 -0.20821199 1.7137725 4.539794 -1.44034 -0.69995844 -1.1833801 2.4199526 2.3897543 -1.8842473 -1.8202623 2.563263 -3.0730357 1.4613935 1.0941583 -1.620074 -6.401351 1.1864682 -0.7049092 -1.6772714 2.3016644 0.57314736 0.53229064 -4.3912477 -1.7371514 -0.02796857 -3.8743017 -1.4936309 -0.5321169 -1.6102225 3.615093 2.7229319 -1.1940842 -1.6029613 -1.6612594 0.17977476 2.3170831 -0.2222665 -0.55513024 -2.0304503 -0.10888827 2.2974665 -1.589761 1.1561824 2.943411 0.8247447 -2.6568954 -0.02666863 1.8532981 -1.3752563 -2.4312406 0.89446425 -1.4117674 1.2398726 3.1436133 0.7343998 1.1793313 -2.0644076 -2.2672157 -0.84615487 0.8281808 -1.6142185 -0.123874635 1.1776073 2.7625089 -2.8377402 1.4951887 2.184425 1.6304847 2.0282295 -0.29515707 -1.0981911 1.7370006 2.57387 -0.1525732 2.212833 0.25470865 0.2504931 2.4732342 0.91565704 0.27596372 0.056500286 -1.3728952 -0.920153 2.3082547 -3.8085732 -2.6047316 -1.8210735 -1.9920663 -1.2648823 1.8547046 -1.4930602 -0.30901492 -1.2760085 0.5905752 2.125075 2.063833 -0.987453 -1.155061 0.5415323 -1.0317335 0.4826931 0.45363745 -1.9414996 -1.27889 -3.4630263 -2.5460956 0.7141153 -2.8357174 -1.2578357 2.6007571 1.4384376 -1.6460986 -0.30419594 0.7387684 3.250155 2.2852662 0.695131 -1.1540498 1.3282493 2.6743486 -2.1792507 0.20228098 -2.7572305 -2.907229 0.798449 -3.6104665 0.8270227 -5.5396323 -1.2473167 -0.85973954 -0.9529293 1.0558338 3.0401342 0.5965471 -1.4814544 -0.16063777 3.7247038 3.582933 -4.301569 0.556064 1.6073399 -0.9301497 -2.3299952 -5.6527147 -3.9531085 -2.2866492 3.2975779 0.47670814 -3.4441414 -0.5593239 -1.007793 3.7534165 1.1305475 -0.5615689 0.13434447 3.949164 -1.214184 -0.39033583 -3.403273 0.8167175 -0.8773743 -1.5873271 3.0802221	1,5-dimethyltetralin is a member of the class of tetralins that is tetralin which is substituted by a methyl group at position 1 and at position 5, It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a tetralin.
2583	1.6842268 5.4061284 -1.9690106 -2.3311248 -2.512203 -2.0283396 -4.583516 1.5065979 -2.6488502 1.7176647 6.0396714 -3.2087548 1.0038967 6.547107 1.9698254 -0.69143325 6.3428483 2.2716131 -8.51095 3.2979264 -5.107373 -2.321646 0.099029385 -6.0055285 -3.6675248 -1.0541246 1.0603001 8.820279 -3.3813438 -2.8037238 0.81574255 -1.3300277 2.0155883 7.335536 3.1985312 5.655329 3.0039766 2.243117 -2.9042835 0.5283145 -2.0013194 1.2129654 -0.03611645 -5.8204565 -0.9447832 -2.5376291 5.6759357 -1.8235261 -0.5111377 4.5818324 5.770841 1.0798932 3.6925836 1.7403708 0.22232583 2.1736405 0.7987647 -1.566031 -2.5280006 -1.8992239 1.5731518 -2.7663078 1.0793504 4.591556 0.53296024 -1.4766436 2.8718803 1.061739 0.45681596 1.7183764 0.1371133 4.284709 -3.3284495 1.531621 0.88615465 -0.7973634 -4.6252027 5.5952682 7.351025 6.7711806 -0.74460316 -1.8409991 1.3386462 4.6763196 1.077799 -3.994727 2.3871846 -0.5346017 10.569108 -3.460749 -1.5891322 -3.871567 0.12568264 2.0185318 0.36356974 6.0198894 0.5773748 1.3518695 -1.1101418 1.830773 0.656189 -4.207128 -3.4096186 -2.7517729 2.4664364 -0.29104972 -3.1371362 -1.5840722 0.5751749 5.6156254 -4.2214355 -5.709581 -5.913608 -1.9685693 3.6668139 -1.3066502 0.025667056 0.43966576 0.98082364 4.7436757 1.9162698 -0.54874116 -4.4299126 -1.9131845 5.5691605 -7.917081 7.3851876 5.6000214 -0.6467774 7.0224385 5.2648916 -2.1457117 -7.2215457 2.3667562 5.8864923 0.7963131 -1.2118555 1.2822498 4.359988 4.644759 -5.7989025 -4.3148212 -0.45816633 4.9601917 6.9382377 -7.922395 -2.8199418 4.838995 -5.0506663 1.9560683 2.8894281 -2.309801 -10.955893 3.4304006 -1.4577932 -1.0915731 3.3229475 2.583844 3.4825988 -5.308103 -1.7742265 0.7771132 -7.094473 -3.8315537 2.633535 -1.1371309 6.703483 5.0482645 -2.9123118 -2.8507001 -0.270919 2.815801 3.2280881 -2.7958844 1.2648067 -2.659262 4.3068 5.015106 -4.2061167 0.5861286 4.776684 -1.5714709 -4.02937 0.261881 3.3353734 -1.637047 -2.6833413 3.8119252 0.40556026 2.3310924 3.4534721 2.2553992 1.5362849 -2.7998445 -0.9276241 1.5838212 2.3073535 -2.5615704 0.16628718 0.29454425 0.7162159 -4.778406 2.8080833 2.8979838 -0.21185498 1.628512 -1.5267832 -2.8178606 2.8032646 1.8083601 1.7367241 4.4679275 1.4487969 0.60071325 3.7745347 2.009448 -1.2191108 1.7128816 0.88375884 0.52109194 4.929627 -5.1888914 -3.3718464 -1.3438448 -8.9092045 -2.603776 3.514238 -1.0968776 -0.041283462 -0.8405529 0.72916853 5.928599 1.7187325 -2.8965688 0.72245336 -0.12757468 1.9141951 0.94931495 0.90074587 -3.5692458 1.4475416 -2.1193788 0.07446353 -2.7854576 1.2231282 0.4086832 2.0195234 1.0904206 -1.6859441 3.8241034 3.135402 7.146236 4.64802 0.6375158 -5.506591 -0.9359442 3.33244 -4.8771234 1.3030256 -1.7483771 -0.76308596 -0.41597858 -4.1088867 -0.7268745 -4.7287345 -1.5030289 0.42564124 0.22687997 4.1494236 1.6680653 2.4336073 -2.3451965 -1.0008914 4.881234 7.7174535 -2.6548223 -0.3882111 1.8879255 0.2497772 -1.9217527 -8.655685 -4.6952515 -6.4320636 3.6824868 6.478858 -2.8128288 -1.2038407 0.30752552 6.705732 0.9057068 2.9583192 0.7959222 9.564171 -4.535089 0.8617471 -6.991176 0.7832358 1.9767108 0.40288043 3.4269826	Carteolol is a quinolone and a secondary alcohol. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an antiglaucoma drug, an anti-arrhythmia drug and a sympatholytic agent. It is a conjugate base of a carteolol(1+).
23427220	-3.1502087 7.391712 -4.437726 -4.89519 -2.1535087 -8.377277 -11.416794 2.639323 -4.370401 5.608265 10.04755 -9.01665 3.659422 10.590344 5.421575 -4.0838327 3.3227177 0.5558878 -14.881442 5.523761 -5.7841945 -4.0323176 -2.810184 -7.884437 -3.8739176 -1.5410496 1.1602957 12.151508 -3.9275882 -6.2877283 -1.5981439 -2.8602636 2.3502238 6.8134775 3.8904552 6.6535583 2.247348 2.948898 2.8288348 0.85530514 0.45779157 3.1920292 -0.23259017 -5.412941 -2.370895 -5.7000747 7.3276997 -4.868354 -0.6651373 5.1156015 9.832975 -0.7415065 4.238479 5.83715 -0.8443097 -1.2547901 -2.3488126 -5.254319 -5.0237913 -3.2473009 -0.75528 -1.2666767 -1.4375937 4.197777 -3.5047574 1.833893 1.4203765 3.2304342 0.49360782 4.0115304 0.92399263 5.0838137 -6.9674997 0.12024933 -3.6723921 0.013203025 -8.503322 9.255501 6.5814705 11.039618 -1.5156667 -4.0202837 2.1145055 4.4441524 -1.1638107 -1.9491959 1.3021739 -3.514941 12.010525 -3.777655 -4.661703 -5.875561 1.4220628 2.9448216 -0.6130309 3.3111217 1.2066898 0.09139878 -5.2443905 -0.095356695 -1.255558 -6.4659934 -8.675906 -4.765247 4.3403916 0.06702831 1.009154 -6.0628223 -0.61752284 4.224457 -4.0925026 -5.8449574 -9.777406 -4.350191 8.1285925 -4.186262 2.3472278 3.691294 3.4707131 7.5269055 3.1734734 -2.8129928 -5.685417 -1.0105379 9.32531 -9.028064 11.673683 6.8396373 -1.1191304 4.0255303 8.76669 1.4949143 -10.456278 4.385146 9.953276 1.3760793 -3.5930114 -3.3258562 5.849005 9.24656 -3.1303625 -1.6752597 -4.0434484 7.365932 8.759704 -11.356016 -2.514139 1.9093455 -8.588529 0.38505 6.508259 -2.8318326 -16.127949 4.7373514 0.20682566 -2.668684 4.983401 3.4620275 2.9304597 -11.081437 -3.697637 1.630535 -4.924541 -6.08833 6.182851 -5.545867 11.288234 6.1238403 -5.5195694 -3.4626064 -2.855257 0.14530377 6.8794675 -0.23355238 1.0300372 -5.303403 4.7277284 2.3122017 -4.228389 -2.1335046 7.8938546 -0.9586586 -6.1359744 -1.6867754 4.9921265 -1.5644306 -9.455889 5.764487 -1.8159873 1.438339 9.559902 0.5896932 0.23370089 -4.3011465 -3.7678452 -1.5053952 5.5077524 -2.572318 0.25020036 -1.3201752 2.098658 -8.428998 1.3596997 5.0257936 -1.6057714 3.2674744 1.8643842 -3.0413926 9.7425165 3.0932982 -1.0542554 8.446871 4.9895725 2.99253 6.110097 4.6499324 -3.7850864 3.3798418 -1.9644616 -0.6355859 3.1741676 -10.439767 -5.8029704 -2.108809 -10.314749 2.0437744 8.76672 -3.0708272 0.5197587 -2.419535 0.15909088 9.990364 1.7468951 -6.63924 1.2509046 1.9127535 -0.8254784 -2.2722182 1.4617772 -2.7108116 -0.19893712 -3.8245058 -3.4928677 -2.1841607 -0.31446838 -2.6885147 4.1736107 -0.011893861 -5.6802044 1.4945292 5.03245 3.922583 4.675306 -1.3065646 -5.3545256 -0.22545196 4.481548 -4.3491445 2.1491547 -6.137565 -0.917529 -4.939902 -8.509735 5.2110806 -6.715341 2.204943 -1.4510537 2.4008489 2.364019 4.1098866 1.901295 -3.2414083 1.536554 9.818869 11.156932 -5.5717273 4.72509 5.2187033 1.1458677 -2.474253 -10.137614 -4.848611 -4.824308 7.7489715 5.3963976 -2.2043324 2.8568664 1.1611681 4.527939 -1.8536237 3.850594 3.914771 6.075315 -4.2179627 0.3234372 -5.666023 2.7033684 3.083917 -0.49774414 5.364629	Cystodytin G is an alkaloid that is an enamide obtained by the formal condensation of tiglic acid with 6-(2-amino-1-methoxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enamide, an enone, an organic heterotetracyclic compound, an ether and a secondary carboxamide. It derives from a tiglic acid.
121232643	-0.7867782 1.5734563 -1.1641862 -2.5277486 2.1353774 -3.531841 -0.27694845 3.559609 -3.4479816 2.1732478 2.5148234 -7.6720405 0.47176796 -0.24935868 -1.4508764 -2.714666 -1.5957658 1.1996678 -7.5370164 1.4299887 -5.0659976 -2.2868218 -1.3760536 -7.494369 -1.3929192 5.354113 -0.9799621 2.968804 -4.3015924 -3.8762453 -0.62549627 -1.7156587 1.2441913 5.234388 3.613995 2.54236 -4.8501153 7.648892 0.46274912 4.863673 -1.1512821 -4.4317117 -2.6513495 -0.057117432 -7.511505 -0.3670291 -1.6587225 1.9285434 -1.9731367 4.0197225 3.1004558 2.0056808 2.59047 3.744484 3.753777 -2.1594152 0.8527517 -0.25157306 -0.04696467 -3.1133242 -1.4587759 -5.616894 2.9227152 6.792756 0.27095318 2.0824358 0.13028249 0.94747245 0.30520955 0.38202205 1.3426093 0.45361078 -4.344212 2.2385676 -2.238251 -1.1063216 -1.3258308 1.6985509 1.4117062 2.462003 -3.9025133 -1.4442929 -0.49549246 5.3372817 1.917081 -1.0645204 1.3785005 3.2567248 5.44219 -1.2104065 -0.30671486 2.8342016 1.2918388 0.8122891 -1.4167366 -0.6526182 1.9795704 -1.5723075 1.5027972 4.385947 3.6712203 3.2681103 -2.538054 -0.051901937 -3.9057646 1.6989565 1.7430437 1.3865788 1.9206086 4.4730124 -3.647446 3.1156151 -5.0554795 -1.0508115 -1.0673218 -0.44686246 0.9128629 0.8809996 3.8644066 5.615857 5.458389 1.6661787 -5.6299734 -1.955341 1.688564 -6.500069 5.874887 5.13492 -0.15145499 2.611147 7.0311227 -4.032247 -1.0092677 2.627032 3.7511597 -1.7500299 1.7531835 1.3007808 8.226433 -1.3080273 -4.1184673 0.88157594 2.78817 4.4671936 8.197058 -6.4921136 -3.6604111 6.0374236 -5.601172 0.6634667 1.6995411 -1.7529961 -4.1637874 1.8470128 -2.656916 2.3118665 3.941822 5.3094516 7.164278 0.27589205 -4.3240995 1.8807243 -3.206107 -3.9096353 4.2698045 -0.9872625 4.526039 5.2216773 -1.3673917 2.1070364 1.1895127 4.569959 0.3077594 -0.2146002 0.28472254 -1.6167217 10.069788 2.899398 -6.7877784 -8.231071 1.9115034 0.83260596 -3.140372 -1.5557567 5.9543347 3.75876 -3.1728404 -0.95676285 5.6749463 4.4898853 5.199752 7.3680725 -0.112018414 -2.5389419 -2.244054 1.7219604 -0.7052041 4.0065584 3.5078628 -1.2079452 -6.1443043 -1.3962791 2.4060097 1.9582219 0.16390955 -4.4274325 0.26048034 -0.49945188 1.878694 1.3914762 -2.4624002 1.7737501 2.1435277 -3.2050235 1.7272065 0.9090187 -4.473317 0.3418371 5.143463 -2.3794222 -2.8027303 2.3799028 -3.391231 2.838296 -11.1841135 -0.43302244 -3.3527896 -1.188887 -4.577516 5.0243707 -0.9699556 4.0993857 -3.9413478 -3.5905173 1.1974378 1.7423553 5.728159 -0.40918827 -1.2670646 -0.16443785 0.23607129 -1.6870171 1.78333 -1.6424593 -0.013009295 0.25559402 1.9990922 -2.7119198 -2.6271958 3.5960698 2.9364235 1.3644205 -1.2818817 3.591114 -0.994996 0.5422537 4.8131504 -6.745522 -2.4511864 -1.7293435 0.4713896 -4.150793 -0.82091695 -2.1967056 3.5261765 -0.14246835 3.5383375 -1.3268569 4.7082367 -1.4107307 -3.669023 -1.2013943 2.83357 3.1165967 1.7936054 3.399395 -1.8929958 -0.8312931 3.454345 -3.6380696 -4.9865975 -2.5902352 -2.5935874 -1.1707324 6.701699 0.41062564 1.5962691 0.5596288 4.1194763 1.8300172 7.287738 -0.48251444 3.0813882 -1.194971 0.749402 -4.216949 2.6353953 1.0752953 3.0318964 2.4754438	Hexahomomethionine S-oxide is a sulfur-containing amino acid that is the sulfoxide obtained by formal oxygenation of the sulfur atom of hexahomomethionine. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a sulfoxide and a sulfur-containing amino acid. It derives from a hexahomomethionine.
71297894	-15.5862 33.924347 20.061653 -4.355687 3.7785182 -98.025055 12.271695 -1.2842338 58.97172 22.980509 -0.269564 -23.74829 -46.190697 27.265118 25.922056 -16.345625 25.945108 -45.113743 -116.00064 56.598507 -28.815403 -75.07949 -57.172016 -25.810802 -43.3308 9.8958 15.474759 31.490356 6.9516377 -31.116285 12.637217 -10.914511 14.963738 44.074398 82.19557 1.5069377 -26.07061 52.475246 13.5048275 1.1644933 -52.761135 22.414974 -9.437558 5.5363836 -15.867852 -0.55875206 -5.110007 36.94641 -6.0941615 105.04833 37.221424 -16.2795 51.272224 11.09133 77.66502 -0.89257795 -18.74967 49.90933 -19.366882 -12.7946005 23.17676 -36.018105 6.3732414 27.136002 -32.46194 1.2283119 24.445307 18.458342 -2.0626764 -36.117004 3.765105 23.188824 -54.540234 21.294115 -1.8450104 -33.22834 -87.74978 54.793633 -3.4291685 12.46624 -49.915398 -36.322998 -28.525043 15.34995 30.115068 -13.224139 44.535423 14.717941 42.053165 -16.437277 -7.044012 1.0000669 -1.4490308 21.072357 -11.094234 -24.95934 44.14526 13.387831 -0.1218947 -18.251638 49.683823 -3.6169183 -69.49808 -3.6393 42.55529 19.667557 -8.432706 4.331556 8.828 28.683058 -37.579216 31.072617 16.74193 -8.953183 72.783615 -47.377827 -21.620502 27.837746 50.92772 41.552044 46.295895 17.951292 -56.416004 -18.045938 36.45472 -98.2552 83.55739 41.10546 -60.251396 41.648464 1.31816 22.783913 -65.07158 86.527405 104.65761 22.093502 24.036 -17.686249 81.35075 68.88572 -41.322468 -2.155347 17.649693 24.639807 111.46316 -42.82368 -37.29962 83.60218 -63.477993 10.612846 42.2068 21.739103 -48.41898 21.223717 1.5818835 27.705177 91.916466 52.482357 101.19697 -20.908728 -94.76303 2.932514 -46.60135 -3.2797215 30.905783 -14.246116 138.3776 40.01129 -58.209473 0.62996924 39.702515 55.5897 42.928654 -11.596294 -16.711891 0.4028597 69.617805 66.904 -17.155006 -13.356033 -52.176117 12.336979 -48.417706 2.8276885 6.054517 -16.972866 12.889204 -39.72342 18.859636 -3.6621408 33.9269 26.188814 13.178187 33.447506 3.9938796 36.2709 9.566024 4.9138055 11.42924 13.188431 2.2012367 -9.683196 27.18845 68.85102 25.914316 -5.86951 -9.942001 3.4512334 -3.4742815 40.158993 9.259771 -14.837454 -36.832336 -20.426327 -25.16094 43.32108 -13.065168 -0.6898561 25.265648 -28.179869 -11.013696 -0.26922426 -6.0588174 48.072617 -21.989744 -46.13359 -48.648506 18.76758 20.584227 28.533491 -1.8509841 12.916119 11.449636 4.7885795 -9.948401 9.089382 52.908314 -5.2308025 -71.16803 -31.24003 -12.968622 -3.958532 0.31236774 -16.009827 40.899403 11.432738 8.720741 -36.03354 -14.583075 -8.903616 17.76349 16.88306 -30.6512 27.117283 30.030062 40.67395 0.9648877 -73.26885 -31.262636 17.480696 -33.264515 -34.83988 12.723293 -8.813915 11.0769005 -21.585415 34.277706 31.419767 52.828224 -13.771499 5.7254496 2.942702 8.714118 6.4557204 76.57327 68.963295 -9.868708 -34.30191 38.27226 33.883514 0.37109816 -12.481867 12.877811 2.6935186 50.284393 -45.800766 -28.15953 -17.828506 60.945786 15.765639 29.849998 -31.15723 86.92489 -8.556738 23.690336 -76.96781 -14.5409155 -17.962204 43.345833 20.027294	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino oligosaccharide that is a dodecasaccharide derivative consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is an amino oligosaccharide and a glucosamine oligosaccharide.
20848938	1.6075871 2.7537346 1.1873727 -4.5904665 -1.1003994 -5.227234 -0.76822895 3.595003 -2.3431842 2.1662314 2.1546621 -4.450533 -0.7798809 -2.4147704 -2.1306267 -3.6613011 -1.0241423 0.89172876 -4.343374 1.2874606 -5.412736 -4.5100036 -1.7879817 -6.904242 -1.4619632 3.602977 2.404153 4.3702536 -2.3535125 -4.5655303 -1.8614206 -5.0689936 -0.46357343 4.2965713 3.2611306 2.9230607 -1.305997 6.935873 -1.3624327 6.6110587 -2.9542367 -3.1707265 0.5097921 -0.23658966 -5.6349897 1.2407653 -1.1513134 1.1813462 -1.6283886 3.284513 4.813508 1.8479869 3.5784183 3.9126523 3.240673 -1.8314273 2.6822188 -1.0607985 -0.6092972 -1.2656616 0.6924292 -5.0744696 1.39796 4.357717 1.2490147 0.42493418 1.8643699 -1.001473 2.2749887 -1.2275254 1.7140558 1.8798997 -3.8469071 1.1383502 -3.7035117 -0.52928436 -1.5396358 1.151757 0.28408378 1.7318809 -3.8991241 -4.0303564 -0.67656994 2.004058 1.954608 -1.8857559 0.68798673 4.2010574 3.342322 -0.60543984 -0.4878463 3.501614 0.5032266 0.69545895 -1.0791348 0.98409724 0.5834645 -0.75059706 0.38398865 1.4967691 3.2501147 0.79203516 -3.3602579 -3.1671073 -4.5567756 1.1053377 -1.1989043 -0.12087892 1.200707 3.9102483 -2.9709163 0.94457805 -4.939858 0.09706792 1.5465424 -0.7379622 1.1538882 1.0923126 2.6367166 3.8769987 5.979927 0.21352404 -3.9443407 -1.5351831 0.09125209 -5.0169187 3.9626594 6.090547 -0.6383293 1.4895207 5.807224 -2.8074806 -3.1087961 1.7458634 3.2306533 -1.0415099 1.3521873 0.18139754 9.252308 -0.99942106 -2.9256063 -0.3283502 -0.2808897 4.7978077 6.2973943 -7.4887753 -0.7796417 4.447884 -2.1639729 1.4282864 1.1999727 0.1458093 -5.3374825 0.00021775998 -1.2330576 1.3026124 5.155862 4.508259 6.1368484 0.013053052 -7.101614 1.9472494 -1.6669883 -4.7209516 2.8398383 -3.304785 4.0956006 3.324305 -3.3028753 3.766146 0.82935005 3.9437492 0.74489754 0.73545444 -0.49171704 -0.7122726 6.3716025 3.847082 -3.511855 -7.586386 3.1824703 -0.019767158 -3.6599274 1.6404135 3.1268444 1.1626744 -3.0910347 1.9841373 2.9365466 5.4436464 4.081545 7.5692725 -1.3968111 0.15423703 -3.256371 1.3638555 1.9258763 3.4601011 1.4206614 -1.2155973 -5.1645374 -0.6522684 2.3794487 4.099753 0.48602173 -3.5443444 1.4040484 1.0145477 1.9789243 2.3405986 -0.9992067 -0.4509287 1.0438261 -3.3000088 1.4155093 -1.7791011 -5.1357183 -2.8017159 3.748995 -0.8647707 -0.8015734 2.836957 -2.6436656 3.5839438 -9.360242 -0.18129587 -0.8994851 1.9770777 -4.448863 2.610929 -0.17300156 1.6344748 -3.581037 -2.8380368 2.640191 -0.16174597 6.3273444 -1.0672224 -1.7731297 0.32003307 1.7748283 -0.6323068 0.17239527 -2.1958518 4.2084026 -0.37671134 0.019088931 0.77732915 -2.7938766 1.7716879 5.380885 1.1123422 -1.5088145 2.2131188 -0.83888185 -0.80256784 5.016984 -3.4353185 -1.9372237 -2.1940339 2.336533 -4.32571 1.4562758 -1.8449413 1.6027583 1.9280739 0.14749028 -2.5718508 4.489413 -2.7221987 -2.4117115 0.049742743 3.6335704 3.7361548 2.694046 3.7720227 0.10965073 -2.5183246 -0.19338545 -2.209947 -3.7176788 0.036487475 -1.0153325 -2.2803898 4.9938917 0.5222014 1.0112303 -0.5978562 2.8981438 0.27853668 7.145948 1.6780785 3.7726626 -2.117608 -0.16619754 -5.9323754 1.0628814 0.24547374 4.5265946 3.1997817	3-hydroxysebacate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-hydroxysebacic acid. It is a 3-hydroxysebacate, a dicarboxylic acid dianion and a 3-hydroxydicarboxylate(2-). It is a conjugate base of a 3-hydroxysebacic acid.
11243710	-0.017942429 2.9187813 -0.8305819 -8.8137045 -4.252602 -3.4307148 -3.596658 3.2631602 -3.682456 7.425491 6.172311 -5.195592 5.141257 2.7092052 3.356288 -5.7450075 4.2762275 0.8249622 -11.248484 -5.0823903 0.93069524 -4.767023 -3.964825 -8.799396 -3.6874049 -0.7391473 3.1297042 14.796112 -4.6312804 -5.8793535 -1.1682215 -0.9077636 2.2081826 1.8514725 9.17413 4.8553076 -1.3165696 4.781366 0.41909534 0.4104134 4.572674 -3.915344 0.38175827 -5.9841275 -6.5237556 3.406468 -0.3226635 2.8569367 -0.72937226 5.267937 5.699473 -2.9827123 7.3453846 6.9489255 4.2448745 -2.6215298 -3.0341775 -1.5900446 -0.7184004 -6.310361 4.1384616 -6.0240774 0.6391103 9.334128 -3.6278553 3.1278558 2.2752259 -3.2719748 6.39405 -0.33641386 4.4134145 3.787891 -8.734377 1.8210778 -3.0869503 0.28754473 -5.2839026 3.2753177 2.9060643 -4.732792 -5.2687817 -0.02616094 -2.6600838 3.8201911 2.4127257 0.19146188 1.8607066 -2.1016688 6.855256 -2.031677 -0.6448033 2.9315763 8.218164 0.9368502 0.6649229 -0.21131629 4.1886134 1.1021059 2.3231218 -1.1771919 3.0554087 -0.6865469 -7.1183925 -4.22065 -4.226756 4.4026937 -1.127318 -0.11163606 5.156855 4.2038655 -2.635094 2.4745939 -8.855735 -2.5278857 -1.5475965 -4.6639457 -5.0004334 3.5403643 4.8888974 11.153383 7.9912148 1.7806687 7.0670624 4.043039 1.2663116 -12.997634 7.4820633 8.144192 -1.7012088 7.8022065 4.4976654 -1.627141 -8.524232 5.6511655 8.682722 -1.0315378 -0.68663913 2.941752 17.328522 7.9746494 -7.530227 0.79679924 -0.20231107 6.155536 6.228676 -21.048386 -3.6360626 3.6764972 -12.301579 2.553271 -4.6753354 -0.30466914 -13.490057 5.84267 3.7317483 -1.5274814 6.33052 11.173499 14.846594 -5.262701 -12.989448 3.427486 -2.1309714 -8.623434 2.4733794 -0.48650697 3.0546517 8.888223 -6.330937 2.7327714 3.354965 9.263029 -0.73839986 2.7451808 -5.8210073 -2.7086992 10.493989 8.780996 -5.66144 -5.2139316 -0.67978144 -0.24449742 -7.4885387 -0.45401475 7.4418545 2.0486047 -3.3390162 0.7937652 0.30218762 2.1200132 0.8278796 11.457223 3.868553 -2.9867547 1.0002546 2.4019697 6.985643 0.53277755 2.4896166 4.6324778 -0.10540122 0.7955642 4.5101194 5.159819 -0.8551297 -2.7258706 2.5144393 -3.8161705 2.6029272 0.9681035 -5.1330233 3.5267544 0.4415991 -8.93999 3.9726143 -2.710726 2.4574475 -0.6667218 7.797782 -2.2285974 0.17975757 8.657416 -6.4544916 4.548386 -11.370509 5.4148374 -3.7058003 2.9825184 -0.3899718 2.6051047 1.3413733 1.5484972 -4.0239797 -4.912048 2.7247627 0.7678292 3.1832185 -4.67523 -5.131542 -7.4605727 -1.9755819 2.82584 -0.5334745 -3.2982652 -1.3611188 3.702742 -0.8316351 0.25483876 -3.4622097 8.3296175 3.6731732 -0.31877425 0.29377964 1.0184827 2.4572525 -3.872543 4.762126 -6.04128 -3.614228 -2.558449 -2.602748 -10.698864 -3.5084844 0.245588 0.6231621 6.0950236 4.7749953 3.312296 4.358408 -3.20056 -4.6521626 -1.8453529 2.913258 3.2360177 1.2230889 8.128718 -0.8744383 0.47183472 3.900573 0.066093385 -9.873961 9.482124 -6.0137477 -2.1291685 6.500865 -1.7770281 -1.9229535 -1.1877546 10.333794 7.815921 7.2819424 3.204461 6.05881 2.7578135 -0.19852087 -6.542448 2.212327 3.7912195 3.9463987 2.5685925	Omega-hydroxygeranylgeraniol is a diterpenoid obtained by hydroxylation of one of the terminal methyl groups of geranylgeraniol. It is a diterpenoid, a glycol and a polyprenol. It derives from an (E,E,E)-geranylgeraniol.
139291708	3.697335 7.6823215 -1.8886598 -2.824137 -6.095291 -7.3034196 -4.7639337 0.64054006 3.496447 6.86872 5.9543004 -4.385778 -2.1592588 8.8846 0.46648926 -0.34679025 10.433626 -1.9354215 -12.969049 4.9508715 -3.009293 -11.586211 -7.8623743 0.15476589 -7.676957 -0.78248215 1.4705682 10.64563 0.8638497 -5.6889334 3.0550485 -4.1976438 -3.1816509 6.6452947 11.940246 -1.3898593 -0.99873495 6.8218565 -2.8627815 -1.8144581 -4.754364 4.411637 7.0672717 -3.752387 -3.1559806 -6.654235 -0.70629656 -0.27375385 -0.1769465 6.4801583 8.038128 -4.4446287 5.534969 1.2934358 4.411185 5.123165 -2.9856203 4.997588 -2.6355567 0.036328405 5.3409624 -5.328497 -2.9384556 14.991708 -3.6694334 -0.804409 6.180527 5.157713 2.5405235 -2.0391707 -4.1042743 1.245098 -7.0959315 1.0085198 3.5966537 -1.3606462 -6.892927 10.116633 3.8986013 6.719402 -6.591381 -0.046397537 1.8481882 8.580901 1.5487616 -6.736046 3.8164988 -4.610375 11.670519 -4.419073 1.3294826 1.4380366 -3.4896107 1.7645344 -4.9952126 3.5075715 2.7439458 2.2558124 -2.2650266 -4.059003 3.8126578 -7.2551403 -8.41256 -0.5191696 5.982152 4.600734 -3.893093 -5.7134686 -3.7341874 5.7553396 -5.0961266 1.1536696 2.325592 -1.4428777 7.9961524 -4.5383844 -1.9558774 0.88649356 7.565463 5.7035027 1.9598662 2.3146868 -4.512538 -1.5948077 6.534341 -11.181712 10.286617 3.6240635 -4.2873154 6.436939 3.445603 1.7939745 -11.687672 6.5731583 13.559589 1.6835598 3.5484169 2.0622768 7.8424096 7.8718987 -1.784713 -2.2882547 -2.3265738 3.3498306 5.6193976 -5.6339707 -5.666262 6.5174956 -6.974553 -1.4736742 -1.2115366 0.5021365 -10.86101 4.6014977 3.613844 -2.0210814 7.0409646 6.170366 5.8596916 -5.491119 -8.540717 1.3424064 -3.9546456 -3.3667743 -4.756915 -1.0346794 15.184398 6.731081 -10.620078 -3.682218 0.3217647 7.2446475 2.2115834 1.1420728 -4.2485876 -2.3926787 3.9551241 8.63442 -0.79840404 0.96358275 -2.845707 2.372192 -8.270535 0.27850387 3.1242285 -1.598356 -6.778109 1.1791885 4.9180236 1.7732282 5.7067204 5.5617757 0.3428464 -2.1133013 3.3410072 0.47029233 7.311398 -0.104097314 2.4029381 5.6142507 1.9840306 -1.0243579 2.6900237 9.428988 3.1806092 0.78801763 4.382751 -2.840093 4.8848505 5.2562523 3.514388 -1.9691255 -3.0332968 -7.2000823 -0.0077294707 3.75316 1.0221009 -2.8543234 1.2694756 0.121151045 0.91263473 -4.119607 -2.1070096 3.5025969 -6.6171107 -4.607496 -5.2178197 1.6716405 0.485902 5.009344 3.6438482 1.3229425 4.3409796 -1.3871762 1.9127767 2.4542608 4.208498 -0.24438609 -5.0821986 -8.31728 -3.3231199 -1.8980374 -4.7638736 0.3812069 -0.2716576 -3.3826091 -0.9677494 -0.37985414 -5.501311 -6.8911467 5.4608674 2.853811 -3.387015 3.069026 2.2171957 4.7329464 3.5688543 -4.2075024 -0.53200936 1.7990912 -5.531956 -0.74182034 -3.118899 -2.7100158 -3.7920256 -2.1820626 2.3536556 -1.0002882 5.30828 -0.73388696 0.6965651 -3.621393 -1.3660897 4.3149405 6.607822 -0.67185146 0.5390573 1.5316898 -0.85412323 -3.4996712 -11.364924 -2.410464 -1.8444197 6.33694 1.513501 -5.5390787 -9.188494 -2.7661014 7.6191096 2.9515896 3.685062 -3.9259474 13.978147 0.6694131 -2.9640799 -13.549249 2.8487322 -3.989421 0.8617144 7.482135	Viguilenin is an organic heterocricyclic compound and germacranolide with formula C20H30O7 isolated from Viguiera linearis. It has a role as a plant metabolite. It is a sesquiterpenoid, an organic heterotricyclic compound, a cyclic hemiketal, a bridged compound, a gamma-lactone, a carboxylic ester, a secondary alcohol and a germacranolide.
439926	-0.5426786 10.896018 -0.16983826 1.5900956 1.7780185 -21.923586 -1.9458942 -0.6156579 10.064636 6.290755 -0.6555283 -7.360558 -11.989298 6.230984 3.56879 -1.690271 5.7059875 -8.90707 -29.023382 13.956197 -7.4382143 -17.41468 -12.70192 -5.7489614 -11.070511 6.3844266 1.4109374 6.9658966 1.1892946 -6.319436 3.1381855 -1.2340151 4.649874 13.139001 20.845076 -1.9896998 -9.015823 11.289319 0.7430959 0.4491434 -14.012899 4.919374 -1.1929345 2.7590272 -5.2449794 -0.521694 -2.7487726 7.1535254 -2.9430013 23.071373 6.933321 -4.790692 10.415101 1.259175 15.946162 1.4735935 -4.8339033 10.482833 -6.0920534 -5.089812 4.008091 -7.1835847 2.7343593 9.112116 -8.416612 -0.8854964 5.0457106 7.602283 -3.1446304 -6.321911 1.5141822 8.513357 -14.389238 2.8683486 0.46855256 -7.8750095 -17.92541 13.41249 1.7190754 5.1853194 -12.83745 -9.458107 -6.2151365 6.628141 6.740772 -5.2469068 8.577079 1.5437673 11.383111 -5.177596 -1.1764233 -0.85355264 -3.0353925 5.136054 -4.4017606 -5.1533313 8.283202 0.5210973 0.084327966 -3.628159 14.150417 -0.6945663 -15.030086 0.75456405 13.512324 2.8016386 -0.21556458 0.65090007 0.4530446 6.4645243 -8.740457 5.756656 3.2458007 -1.1406119 20.041134 -12.669606 -1.5971878 6.6130476 11.084635 10.436765 9.094424 1.7087998 -16.785816 -2.6243596 6.341708 -21.509838 21.772371 8.396407 -15.595052 8.576217 4.035194 3.5988276 -13.781094 19.673334 26.061289 2.5917468 6.7114553 -3.5077703 15.704209 14.376446 -6.568969 -1.8194368 4.15721 5.3051777 23.813122 -5.7195826 -10.762193 21.724808 -15.292831 3.4574833 11.287346 5.546802 -7.10698 3.5142877 -1.9102576 7.7763243 23.836906 10.607589 19.460081 -6.3123493 -19.914988 -1.3435055 -10.776073 0.16610536 5.867629 -4.853562 31.787867 9.083488 -11.482352 -2.4394197 7.5816846 10.670681 9.721538 -4.092234 -1.628675 1.1969068 13.057113 13.268988 -3.5805702 -4.0888624 -12.828747 2.5964255 -10.739822 -2.341527 4.1261244 -3.052704 5.463589 -12.911069 6.974214 -1.5960691 6.9474735 5.976356 2.5805786 6.681618 -1.5730273 9.967643 0.9283587 1.5109148 3.083444 2.298972 0.00066550076 -4.5578895 7.4053392 13.319629 7.5576596 -0.9073397 -2.7472978 1.8475739 -0.5301423 8.978568 2.0673923 -1.0192541 -8.077865 -3.8267956 -4.2746983 11.162638 -0.6192595 -0.13960323 3.305135 -6.626442 -1.8088905 -4.155944 0.2450736 11.976915 -6.081301 -12.656873 -14.243126 -0.7374776 3.6513648 6.7368407 -1.0565698 3.3791513 2.2349777 3.9324882 -2.1816132 4.6225476 13.429271 -0.64904106 -11.99882 -5.78181 -3.7715402 -3.2905786 -0.70549506 -0.08279693 6.7117844 0.9883226 0.89195096 -7.9363093 -1.8561987 -2.4835572 4.315941 2.5490668 -6.5553904 9.87647 6.9638596 11.091613 0.60066634 -19.929287 -3.794458 4.592056 -8.341858 -6.008445 0.98604 -3.0200245 4.1804047 -6.056715 9.865908 8.61717 11.814346 -0.79239064 -0.50428987 1.4405853 1.4140066 -1.2764496 16.614973 12.340587 -0.45006025 -8.662551 7.279166 7.747879 2.7503598 -7.3711333 4.3558345 0.46357536 10.063518 -13.121575 -6.814673 -2.559305 11.330556 2.2222788 6.015515 -11.209995 19.619581 -1.3465427 4.069191 -18.274117 -0.22859296 -3.318131 6.587724 3.8898783	N(6')-acetylkanamycin B is an N(6')-acetylkanamycin derived from kanamycin B. It derives from a kanamycin B. It is a conjugate base of a N(6')-acetylkanamycin B(4+).
6930705	-0.3319721 2.25656 0.34610763 -2.730711 -0.24121688 -3.753542 -2.8281744 2.5028043 -2.2437608 1.8059304 2.2263231 -2.443628 1.0572054 2.578747 1.445345 -2.4996495 1.5317259 0.7745292 -4.304768 1.7926103 -3.2510684 -2.491334 -0.8876949 -4.442561 0.54178435 0.5640816 0.8124208 3.8354657 -1.370977 -2.6460798 -2.1760938 -2.3071764 1.5833148 1.9518006 0.43266094 1.8746704 1.4171801 2.5009284 -0.5030215 2.1036654 -2.4552128 -0.21228749 2.2568953 -1.9093815 -2.8264625 -0.24834636 3.0225224 -0.9912126 -1.2610952 2.0183024 3.937072 0.6936164 2.0210738 2.4943762 -0.7933962 -0.029705942 -1.0202291 -3.1236908 -2.3725166 -0.12497975 -0.30728298 -1.1116502 -0.096677385 1.146951 -0.0942225 0.84725296 -0.30873787 -0.29461068 0.38615096 1.042751 1.0609272 2.0842757 -1.8788633 -0.20139606 -1.7832805 -1.7650894 -2.2245529 2.4064577 1.9930137 3.0430958 0.53138286 -2.9755857 0.029385187 -0.56468153 -0.6708279 -0.7449071 0.43506843 0.197162 2.7403166 -0.26461372 -0.43737447 -0.9000407 0.1786507 0.7656255 -0.10969336 0.8572665 0.17967072 0.2278462 -3.3431711 -0.46557575 0.0063138455 -1.7224481 -3.3036442 -2.2667112 0.1043877 0.7625133 0.25829366 -2.9549356 1.6344604 -0.095303684 -1.2116086 -1.9635817 -3.1623695 -0.75905955 2.704398 -1.8900617 3.2658203 -0.30849934 0.4350535 3.3119717 2.1818616 -0.591372 -2.980752 -1.0943816 2.9744506 -3.661204 1.6162554 2.9752097 0.42683503 0.8131636 3.5577943 -0.2943714 -3.7688317 0.22370392 3.6957839 2.2473478 -0.998627 -2.2706172 3.669847 2.2073255 -1.6299015 0.30761796 -0.14103389 3.1476648 5.3979106 -4.860117 -0.4428743 0.9438199 -3.2929552 1.6607237 4.2131166 -2.2957993 -6.978419 0.44368875 -1.524726 0.79445076 3.1054175 0.9683876 1.6427419 -3.3141744 -3.3794537 0.59554726 -1.0793874 -3.0505226 2.9234061 -2.369891 4.8565116 2.41107 -1.9342346 -0.31721383 -0.15024072 0.6165652 2.9222488 0.11973754 1.4463333 -1.9212242 3.3532379 0.74878985 -2.906465 -1.7288334 5.3201013 -0.727281 -3.85184 -0.2657255 2.718256 -0.08901124 -3.6786067 1.8056221 -0.7586299 1.787471 4.2761517 1.6291747 -0.4963938 -1.0000616 -4.37524 -0.20062913 1.8867311 0.8158276 -0.33937192 -1.2053694 -1.6006868 -4.522139 1.7949737 2.6792336 -0.6308044 -1.0067908 0.77066433 -0.21845523 3.510382 1.8947777 -0.90836376 3.0284386 0.5370011 -0.7407345 2.4981575 -0.9340841 -3.2736688 0.09808624 1.287684 -1.6965528 1.0538403 -2.221865 -3.4970922 0.65552133 -5.260633 -0.05454552 2.822229 -0.017579168 -0.7908982 -1.8814951 1.0776695 3.3019633 -0.3625453 -1.5144222 -0.59343714 0.12762704 0.7485968 -0.4739387 0.5865636 -0.22447431 1.0876995 -2.009547 -2.049533 -0.7117479 1.2485504 -1.8920393 1.2860864 0.45966905 -1.7618855 1.6678346 2.2228026 3.0145874 0.44218048 -0.0036377013 -1.7184379 -0.37955043 2.8972893 -3.1542044 -0.4068121 -3.7035 0.3760535 -2.889861 -2.0641124 1.1576098 -2.391624 -0.054979503 -0.6630288 0.10148838 1.3516548 1.1670614 0.11637312 0.08134237 2.856488 5.3087025 4.1364403 -0.79130584 1.9720881 1.66584 -0.90603983 -0.89441377 -3.7157574 -3.0965266 -2.7432122 1.0718665 2.9554896 -1.5636133 2.8010516 -0.9582265 3.2181363 -0.09918854 3.4509435 1.6327574 3.0783577 -1.1217958 0.7089362 -2.2576065 1.084471 -0.2823957 2.4972196 2.695446	3-(2-hydroxyphenyl)propanoate is a monocarboxylic acid anion that is obtained by removal of a proton from the carbosylic acid group of 3-(2-hydroxyphenyl)propanoic acid. It has a role as a bacterial xenobiotic metabolite, a fungal xenobiotic metabolite, a human xenobiotic metabolite and a plant metabolite. It derives from a propionate. It is a conjugate base of a 3-(2-hydroxyphenyl)propanoic acid.
126456476	2.377284 2.314383 2.4775052 -1.4752966 -3.955271 -5.5226583 2.058902 3.7942054 0.40672314 5.058148 2.8917985 -1.2730867 -0.15705706 -1.54845 -1.1792613 -2.7992651 2.4354267 -0.7915739 -3.9692314 2.7695534 -6.334748 -4.9151735 -3.5989437 -4.7182994 -3.8690665 2.0270736 1.6927967 4.1755786 -2.2847416 -3.5762246 -4.047725 -2.4481034 2.043347 3.7318468 2.783998 2.3332913 2.0577734 3.8298442 -0.24978204 6.1165905 -3.9561894 -1.0662011 0.90180314 -0.78983283 -3.741109 2.8507874 3.1621308 -1.4638011 -3.3764868 -1.022332 5.6946087 -0.11816844 3.840571 2.9962196 4.6601458 1.8363004 1.7089906 -1.3147988 -2.3024926 -1.4665524 2.688958 -3.3470778 1.3971517 2.550115 -0.46794796 1.2767069 1.9893076 0.3951968 2.556588 -1.2653246 1.7709936 3.0753868 -5.801355 0.16805695 -1.9849243 -0.7356086 -2.5767608 -0.49237534 0.5726322 0.3940216 -1.1298766 -4.008324 -0.90168417 -0.5131424 1.0637879 -1.4538597 1.6004149 5.409133 0.72719 1.3360747 -1.4860662 0.79694796 0.027970124 0.97906667 -3.2868943 1.6247013 3.9080262 -1.1036713 0.2329545 0.37619716 3.7280023 1.2138599 -2.167249 -2.0765655 -3.5942898 -1.7116418 -1.0602453 0.5908803 2.8550103 4.1416745 -3.0623667 -0.9202872 -2.5583882 -0.32356828 2.242293 1.1906705 0.30028048 -1.8065886 2.1032124 1.134725 4.132692 -1.5117451 -5.399797 -1.8890431 -1.0583847 -2.9494536 3.791216 4.6118484 0.07467852 3.5485497 3.1159573 -0.82226586 -4.4686384 2.1986976 4.0938697 1.50081 3.890102 -0.11198433 7.526074 0.21440375 -1.2800764 0.23303585 0.26774824 4.7992992 5.6266117 -6.1956525 -0.8567918 5.197589 -1.0824971 1.6505901 2.1152134 -1.1060905 -5.0979733 -1.1573079 -0.5396886 2.5370061 4.0425715 3.2188206 3.856437 0.36656186 -4.154173 2.3072684 -3.5001554 -2.6755016 -0.45749488 -5.1005845 5.926211 3.0457606 -4.4324727 1.2682599 1.5792826 3.0722284 2.463481 1.121363 1.0859606 -2.3788612 6.0589614 4.221507 1.4471774 -1.7838674 3.0019274 -0.9476778 -3.0921261 0.48795205 0.8078406 -0.50784254 -2.026602 1.9969252 1.1266818 1.6281292 5.0880446 5.5614448 1.9749788 -0.23473218 -2.7878115 3.4813778 3.7299502 0.19498724 -1.5593659 -1.3667091 -6.061251 -2.2406876 4.1252456 5.240196 -0.54128027 -0.3946644 1.8508737 1.1104221 3.2688658 4.1360397 0.6675235 0.5919699 -0.22322464 0.0130293965 2.2655873 -0.686708 -4.3550954 -0.09512052 4.614089 1.8245759 -0.04831074 -0.8521568 -2.8400471 3.296199 -5.3692966 -3.592152 0.1780996 1.8888499 -1.6799817 -1.1548887 1.3157524 3.5545647 -2.2168965 0.4284941 0.64874566 0.08836429 4.290802 -2.27923 -0.7857976 -0.27083954 3.2392483 0.01740387 -2.1403205 -1.4758714 3.4018471 -1.5319256 0.023655944 1.8524133 -1.8816915 -0.8077506 4.6410937 2.3627632 0.38202325 2.1151235 -1.4518576 1.0831046 1.9769043 -3.4510016 -0.22707024 -0.41276366 1.3812808 -1.1866132 1.0167747 -1.0164304 1.0675492 -0.39299423 1.1961182 -1.6015657 3.3126426 -1.897088 -1.0782555 3.049963 5.6374836 2.320286 4.731298 0.8317399 0.26698193 -2.9689188 -3.5724802 -0.71182686 -1.3712629 -1.6484265 -4.5586457 -2.997653 3.1909568 -3.5408661 0.9006921 -2.1071358 1.3920773 0.48324442 7.565383 -0.52625954 3.2502742 -3.257956 -0.58016384 -4.132051 -1.3786572 3.7142766 6.1634316 1.881439	(R)-2-(phosphonomethyl)malate(3-) is a dicarboxylic acid anion obtained by deprotonation of the two carboxy and one of the phosphonate OH groups of (R)-2-(phosphonomethyl)malic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a dicarboxylic acid anion and an organophosphonate oxoanion. It is a conjugate base of a (R)-2-(phosphonomethyl)malic acid.
6426042	-5.203162 4.0456605 0.089317665 -3.1608114 -0.7507036 -7.892341 -6.127948 -1.0746338 -3.33271 1.3634794 9.217469 -8.746427 1.2685546 10.698468 6.1120048 1.0008543 1.7344841 0.2227605 -12.6136265 7.0616713 -4.114267 -3.7896917 1.729324 -6.7092896 -0.54977685 -0.28190392 -1.5377301 8.912608 -1.7731462 -3.0892012 1.9176879 -3.5964603 3.0455623 4.4624414 1.276303 4.8244863 -0.3301822 3.1117542 -0.11446617 -1.2804887 -2.7540855 2.5599952 -0.6104565 -5.913865 1.469226 -4.971487 7.516114 -3.773509 1.0111239 7.030525 6.62901 -0.61363566 2.5276341 1.7245854 -1.110362 1.2129631 -3.492004 -1.8014022 -3.4904413 -2.2444847 -4.819432 -2.5443883 -1.0809835 5.182822 0.18953794 -2.4160075 1.8113202 -0.4066332 -0.85712487 3.314846 1.4961611 2.6520889 -0.33003622 1.9922785 -3.0996222 -2.1956384 -6.7776184 10.169992 6.295859 7.7962775 -0.45123097 -4.7228007 0.10201973 -0.12640247 1.5383399 -3.018468 0.27964798 -2.7976017 12.22989 -1.805708 -2.315019 -7.3404417 0.2063259 0.98112273 3.459549 3.9643908 1.5024955 0.893116 -5.0925603 -0.35170147 1.6334898 -5.5970306 -7.2136316 -4.5649447 4.0319395 1.8859241 -1.5780373 -4.095584 1.8748583 0.69132423 -4.0349965 -4.709248 -5.077719 -1.5678684 7.732035 -3.2894838 1.3166245 0.3913614 0.97882205 4.0001025 2.8374176 1.0766819 -6.433853 -0.9542459 7.102233 -7.878267 5.0388474 7.305036 -4.5121274 1.1861538 2.9453692 1.4771848 -8.9464855 0.66084725 8.31546 3.81604 -2.9479654 -3.3946223 5.337104 3.944708 -5.6073437 -0.56972456 -0.7327346 3.4207592 11.622552 -8.836329 -1.6687443 1.5605022 -5.2501445 3.3461268 7.672497 -3.259428 -13.830574 3.7225587 -1.9127564 4.490575 6.576765 1.6361893 1.5612209 -7.6925554 -3.5615635 -0.6260656 -2.0752769 -2.9321396 7.904954 -3.1718545 11.590492 4.7841625 -2.471038 -2.3672657 0.64263123 1.8078914 5.3236647 -1.7740566 2.17917 -1.5968163 6.159287 2.867509 -6.3200116 -0.67628074 3.8667853 -1.723511 -7.3518057 -1.990597 4.7483315 -1.4243811 -5.280352 3.2048469 0.9132652 2.39351 3.9349194 -0.27616373 1.0571735 -1.6595016 -4.8131833 0.697352 4.5162807 -1.8643647 0.05663216 -1.495221 3.0195177 -5.347802 4.670208 3.9018245 2.6201406 -0.8980708 -2.399787 -1.5699253 4.928485 3.1510088 -0.3557641 4.6826835 -0.3323894 -0.091544196 2.8598151 1.6386651 -3.0289204 6.39137 1.5004829 -3.2131035 4.466007 -7.386416 -4.29624 0.18707088 -9.1209755 -1.7896767 5.7786894 -0.6899254 -0.9368118 -2.1514685 4.207861 10.179793 0.43101382 -3.1445494 -1.3855205 -0.077664874 -2.4747605 1.7923416 -1.7228327 -2.3245385 0.44629586 -4.750687 -1.8031261 -1.2511357 2.843598 -1.1049911 0.96930975 -1.1396582 -3.6404467 2.6697562 0.9169114 6.5790086 4.77775 1.534632 -3.2523527 -1.3545463 1.49988 -5.7076044 0.34416205 -3.085908 -2.1647491 -5.014693 -4.003449 3.8955863 -5.009612 -0.2125017 -1.0823426 1.1253717 2.283774 2.7266572 2.3982813 -3.5035694 -1.8222724 6.624946 11.206054 -1.9300985 3.9275343 3.8447654 3.1617296 -0.41832995 -8.646954 -6.522404 -6.6777396 7.0185647 8.471832 -4.28905 3.483987 0.9966175 6.66372 -0.09412876 1.6902425 0.84505343 8.587914 -5.082345 2.1259315 -5.59211 -0.64750034 -1.8973 2.9497678 4.9942327	1,2-diguaiacylpropane-1,3-diol is a member of the class of propane-1,3-diols that is propane-1,3-diol substituted by 4-hydroxy-3-methoxyphenyl groups at positions 1 and 2 respectively. It has a role as a plant metabolite. It is a member of propane-1,3-diols and a member of guaiacols.
45266852	-2.1904476 3.799332 -2.4360273 -0.7395058 1.2793734 -5.49958 -5.0141745 2.8498132 -3.2704623 1.6085567 2.6634262 -4.50182 0.91416806 2.7324805 2.7242792 -0.9880239 2.3072767 1.5196828 -8.809881 3.7038708 -3.9753876 -2.704626 -0.1713365 -5.933134 0.6075256 0.75029325 0.42481261 4.914254 -1.7205913 -3.9891589 -2.8445663 -2.275423 4.124616 3.0197103 0.5830189 4.2624693 1.6122184 2.916981 0.25545225 2.5317519 -2.3811204 0.004367426 0.47041368 -2.7920501 -3.045995 -0.75653434 4.3193483 -2.144691 -2.0111516 2.57679 3.7131817 0.8602489 4.240189 2.7686265 0.4329683 -0.6512377 -2.7321262 -4.273596 -3.5823631 -1.2423697 -0.45448095 0.20034933 0.85202867 1.1059203 -3.5606947 2.302735 -0.6801959 2.2820365 -0.8011649 1.9524546 1.1446201 5.0488586 -2.5273027 -1.2241127 -1.527969 -1.0764186 -2.9521575 1.4089799 4.74273 6.763646 1.3263947 -2.751579 -0.57483107 1.5304725 -0.6694608 -1.1347075 0.95800817 0.6637563 2.9403858 -0.038297217 -0.3008499 -1.7953669 0.32676053 2.1232648 0.05768904 1.5491302 -1.6034325 -1.2063682 -6.0262084 -0.8531203 -0.6857232 -1.6017523 -5.6344953 -3.1151907 3.3688445 -1.049823 1.5489229 -2.1622727 0.45584604 2.3944342 -0.008491546 -4.404105 -4.337543 -2.0896971 3.8448832 -3.4033668 5.5328484 2.616809 -0.5299454 5.697688 1.7896057 -3.1244593 -3.499522 -0.27776724 3.2305384 -3.3562722 4.4491844 3.9567835 0.79351044 3.4095914 6.3944125 -0.9435076 -6.6715484 4.3576546 6.167533 1.5188518 -1.6275369 -3.9548762 4.245248 5.4373007 -2.2379546 -0.6118109 0.36648327 4.0714507 6.7952714 -6.1093745 -1.9396962 2.118001 -5.683377 2.2338402 4.8535743 -1.2968675 -7.8158913 0.012472771 -0.1459009 -0.5540329 6.4811835 -0.14591643 1.2512027 -5.5004563 -2.339677 0.24709585 -2.5732744 -3.530711 3.434555 -5.2121058 7.354618 3.4288304 -2.7823014 -1.1811769 -2.9204748 0.0027635098 5.3694963 -1.7181665 2.9562197 -2.0481305 2.9787781 0.1841858 -3.3493733 -2.4669516 8.098525 -1.842269 -3.3162143 -1.7787176 5.287649 -0.45395833 -6.049933 2.0717816 -1.5591686 -0.28004736 8.222178 0.8687216 0.12553404 -1.2964157 -5.02144 0.057119697 3.4807048 -1.0694426 -1.4196802 -2.2026913 0.6350433 -7.822556 2.4544973 1.0844427 -0.6813035 1.0336705 1.5417273 -1.3640903 4.894623 2.287523 -2.188266 6.939951 3.18716 -0.12679061 6.827707 0.358427 -3.900989 0.5521777 -0.7081379 -1.9043576 2.0516343 -3.8123329 -4.0249834 -0.9554911 -6.0232134 1.1262712 2.21414 -2.6095824 1.7881044 -1.9878428 1.5261368 5.059003 -0.40189835 -0.5230877 -1.4635642 -0.15149596 0.554991 -0.08931708 -0.675548 0.64698553 1.9441309 -4.0639744 -2.8251767 0.9775838 -1.006994 -2.9046733 2.7363377 1.0374067 -3.2302737 2.3552756 3.9266677 3.5524886 1.2282447 0.032217816 -4.6133494 -0.4547355 3.8179462 -4.640227 1.8378903 -4.856889 -0.3649353 -3.6887882 -3.5331206 1.9100384 -5.064787 -0.4838734 0.77194536 1.1289428 0.9188918 1.1730103 0.57458085 -0.6778537 1.5510806 7.348699 6.916915 -3.400686 1.4632776 2.82712 -2.8255706 -1.6017232 -4.123093 -4.257274 -3.0159 2.4684353 1.5256999 -2.8052363 3.2249262 0.17987055 3.3705108 -1.6307127 3.5964317 0.69143265 2.8269582 -3.5259147 1.5637367 -1.0604639 1.7848432 2.193015 3.1582768 2.6732912	2-iminio-3-(7-chloroindol-3-yl)propionate is a zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of the imino tautomer of 7-chloro-alpha,beta-didehydrotryptophan. It is a conjugate acid of a 2-imino-3-(7-chloroindol-3-yl)propionate(1-). It is a tautomer of a 7-chloro-alpha,beta-didehydrotryptophan.
11335328	2.5109959 8.132373 -3.0514686 0.04210853 -2.210966 -6.7459993 -8.46081 0.019825906 -2.6299324 3.2938232 4.7481694 -3.8291295 0.6910504 12.254511 1.9406863 0.49686128 8.541968 2.125204 -7.236404 6.480273 -3.1630518 -0.1509349 -4.272821 -5.498034 -4.681406 -1.113902 1.2579422 10.283691 -1.6194998 -1.0220287 -1.5030421 -0.9971319 2.3305535 4.695637 7.194593 0.5764791 2.2726796 2.4209383 -2.186859 -2.9453652 -0.57173014 1.9293301 4.197467 -0.49676523 -1.1663857 -3.620899 4.2411757 -2.5405152 1.2154458 1.0896072 5.2792406 -4.1653414 2.8348365 1.0225854 -2.4363642 -0.7926024 -4.325395 -2.4541245 -4.6468077 -0.67756027 -0.6370027 1.1942466 -4.1770287 7.309748 -1.58355 -0.1368555 -2.740275 3.0779672 1.2175577 -3.0439937 -0.09433532 5.4025526 -1.7423091 -1.7920101 1.8120062 -2.667729 -7.490475 10.050695 6.260102 6.7119956 -0.13165912 -3.1848989 1.3909949 6.0462484 -2.3573139 -4.0565944 1.3291448 -5.20533 8.8032675 -5.8136477 -0.14961095 -2.2079878 0.68726516 1.2261069 -3.952415 2.9262316 -3.280999 -1.1538111 -4.775475 -1.8003181 0.59092766 -6.6595063 -7.7356925 -1.5879492 6.2803745 3.4368572 -0.012871578 -5.2238755 -1.7892698 3.517463 -1.9677349 -2.6259913 -1.4766654 -3.0697188 9.027933 -7.7683306 0.59408045 2.8506882 5.098859 6.171824 1.6734933 0.62188464 -4.6497855 -0.74656075 9.006273 -9.698223 8.977635 3.7038598 -1.8927647 3.7455845 4.7958493 -1.2742331 -9.372575 3.2670512 9.630688 1.5149105 2.2208107 -2.0533464 1.7788254 8.01282 -1.2701318 -0.59952956 2.381096 5.947323 6.3495126 -1.1020105 -2.737643 5.101725 -5.1755276 1.9637104 3.0929344 -0.7894455 -11.743095 0.5670763 0.78827417 -2.5072365 3.335927 1.581924 3.6487331 -7.5428567 -6.726319 2.826985 -4.1819615 -3.5375135 -1.5471786 -3.9968238 8.804643 4.6687512 -3.0363388 -2.7298298 -4.480489 1.0400062 4.9447823 -0.9266019 1.0196805 -0.9268694 0.65496516 3.1921048 -0.7942822 4.0780463 4.0295167 0.79125154 -5.3091416 -2.717337 4.647616 -5.028341 -4.5769567 -1.0620941 0.3227334 1.2222308 8.172075 1.6129596 1.4168618 -3.2570953 -3.4210777 3.866228 5.592221 -2.758073 0.717184 3.0269384 6.2854886 -5.0101857 3.1121933 1.3896558 4.8947654 3.4727192 1.5321538 -3.3440573 4.4474874 2.5623293 0.87703305 4.371381 1.0882804 -1.5714653 4.864858 2.2778354 3.0905478 -1.9482925 -3.6018658 -2.0627959 3.3061814 -7.4036264 -2.3158526 -3.020395 -5.462161 -2.3700864 0.44888654 -5.605143 0.39537066 0.015666582 2.061148 2.001851 5.384947 0.72024906 -0.28308794 0.43455797 -0.6116636 0.3462001 -0.9899887 -2.6107042 -1.2001704 -8.195744 -4.2385874 -1.0133345 -2.6345265 -1.2766188 1.0241611 2.4697733 -1.8730198 1.0202225 3.7847004 4.506185 1.7780211 0.24860539 -0.5693377 1.2064917 5.0687547 -7.3720613 -0.9415316 -3.3094091 -2.4307883 -1.4583788 -7.403804 -0.7807677 -10.144974 -0.6904745 0.25243145 -0.19179973 3.3505232 3.6972198 -0.025131602 -3.120111 -0.2026563 7.7124834 6.177476 -2.2837775 3.1462452 2.0286605 -2.3082025 -5.9175982 -10.711756 -3.8300743 -6.1182513 3.697354 -0.08492352 -4.987147 -1.7989511 -0.7861106 6.194191 0.98107225 -0.18833943 0.39885065 8.857729 -1.2722269 1.6213233 -3.048142 1.885163 -1.464317 1.3417097 3.8274164	16-epivellosimine is an indole alkaloid that is vellosimine in which the carbon bearing the aldehyde function has been epimerised. It has a role as a plant metabolite. It is an aldehyde, an indole alkaloid and an organic heteropentacyclic compound. It derives from a hydride of a sarpagan.
86289146	7.35949 21.924782 5.434943 -11.89747 1.816669 -23.732147 -5.9285545 9.739764 -6.069456 12.390125 19.199955 -16.485783 1.0486252 3.492964 1.278808 -6.9004436 7.8702173 9.740127 -34.447388 9.616398 -11.754452 -12.734132 -5.1576195 -23.245413 -14.896801 13.421559 2.5253322 23.424778 -10.663095 -13.5110235 1.3892568 -9.09698 -3.5209322 14.793304 30.328562 12.304414 -5.4775662 28.828527 -1.8156958 10.785051 -8.512108 -14.649039 -6.844371 -8.687463 -23.90403 2.9695866 -1.7366948 8.126654 -4.847459 19.13277 23.107817 7.9831257 18.179928 12.130167 18.42375 -14.394116 -1.7921985 2.7755365 -5.2483644 -10.547775 1.6078513 -25.39046 3.7436082 31.632877 5.272746 3.4325094 2.853708 -0.33417284 11.297997 -12.528213 3.4476888 0.612953 -18.130503 12.967781 -2.3092499 2.7896116 -15.374312 21.350994 5.958157 6.693483 -14.178815 -6.22088 0.063592575 17.392078 4.229788 -1.174656 11.2674265 6.4928303 28.511484 -17.730812 4.0817423 7.465542 14.851796 -3.0327098 -3.8992538 -3.4666607 12.06654 -0.9669704 12.296548 9.48765 17.24124 8.935953 -18.670444 -3.4830108 -14.163546 9.498733 2.9633315 1.8781581 10.320373 21.08375 -14.987312 7.56637 -17.641773 -5.2972593 8.345697 -1.5023508 -11.693364 12.0273905 19.041649 20.432129 30.978567 5.319562 -15.876418 -1.3678493 15.595259 -42.245712 26.448112 30.215559 -8.258229 24.189154 22.628082 -10.560272 -15.556509 16.383408 30.138296 -4.7902613 14.347737 1.8471937 33.440506 12.628522 -12.516383 1.2656887 2.8566494 10.626773 33.066032 -34.883278 -12.060946 31.654804 -24.60107 3.2277203 11.850072 1.5695388 -24.896055 5.212321 -9.130214 10.850504 19.827063 27.1227 40.69422 -8.635479 -29.847155 9.023428 -16.618143 -12.221944 19.07136 -1.3749254 26.535252 22.178017 -16.989643 12.191209 13.174553 24.096308 2.7991045 2.9760215 -4.371686 0.8139764 34.055897 13.2456455 -18.506336 -16.98872 -3.8660934 4.4721646 -14.263609 1.3796369 16.892721 5.4921656 -0.7512578 -4.762472 10.647135 12.962951 7.845966 29.605015 2.4343536 -1.6935319 1.5683281 10.308901 9.899948 11.949977 6.861093 4.4469213 -11.178845 -1.6572205 11.880085 11.13724 10.580784 -9.335266 0.91514266 -1.9123539 5.422166 7.9918437 -6.871111 0.5162612 7.7280645 -18.215405 0.12818977 -0.061066642 -8.237826 -5.2548018 23.251047 -10.144162 -11.485283 11.641643 -12.14867 14.70553 -36.11783 -0.2618544 -17.939642 0.67849994 -8.947744 12.149235 7.5756655 7.9437814 -7.879109 -9.25755 1.1811805 1.3755839 30.903872 -4.4517155 -18.213118 -7.2159624 -4.6336865 -3.649192 4.974965 -6.2601576 10.3873825 7.0659423 -1.2171532 -6.3126035 -6.453347 17.193258 15.862575 0.64132035 -5.0481963 5.360595 9.798585 -1.7847118 13.230279 -21.443892 -17.505432 -4.940315 2.1737971 -12.849573 -1.9371271 -9.373812 13.490673 -1.3684145 9.844031 -9.990652 18.701618 -8.623071 -10.210804 -2.9169567 4.1712313 -0.23519012 9.6418915 33.784958 -8.268923 -13.664602 18.328852 -5.110563 -6.4898753 -0.7321741 -10.031257 -1.7565708 20.649593 5.5524263 3.427486 -12.285537 16.205372 11.684086 14.621063 -1.7053298 20.376955 -3.4184318 10.444497 -16.329088 4.8101454 -0.1454961 10.399241 10.580319	1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).
7010542	0.47551492 2.7884853 1.983839 -7.049314 -1.6284869 -8.431001 -0.94042647 4.522107 -2.6942725 2.6487138 4.108005 -6.330541 -0.15989378 -5.0110745 -3.638841 -5.8431087 -2.8737667 -0.38694015 -4.1120462 1.3075428 -7.553453 -6.497106 -5.149167 -6.493267 -1.2156459 4.29999 4.171482 2.3539793 -2.5476868 -6.9115586 -2.0650353 -6.9205117 0.41808742 5.3341575 3.4773972 2.0900507 -1.7887332 4.2525134 1.6412888 9.405024 -3.5060291 -3.9233618 -0.23499219 -0.63687754 -7.4522533 1.8882862 -1.1139228 2.8082566 -4.377445 4.6094103 6.4615498 0.9020624 2.7667153 4.5354657 4.4505134 -0.6155004 3.5094495 -1.3076065 -1.977318 -0.56519675 0.8633565 -2.2001576 3.1618576 1.8463792 -3.8392806 3.8847396 3.978115 0.69617045 2.0484312 -0.03694828 2.140135 4.6813 -6.08509 -1.0898408 -5.221311 -1.2566462 -3.7847233 -1.3901827 -0.47739485 5.300914 -5.457897 -6.0749245 -3.3486018 3.1399508 4.037016 -2.8690224 0.6125381 6.1165543 0.78577346 2.69995 -1.1010479 2.8782332 -1.5778008 2.9530554 -3.5594256 1.4219098 1.45067 -1.5555567 -3.5782285 0.37328076 2.5468473 1.4697622 -4.4663043 -3.8478673 -2.321733 -2.026974 -0.71593505 -2.3072994 -0.28889596 4.259468 -3.6645896 -2.449019 -4.2398314 2.084037 3.4146223 -1.3461751 3.283042 1.2026322 3.4124243 3.9549239 4.9525056 -1.5876124 -4.149433 -1.6321741 0.8628525 -5.0007343 7.3212743 8.762852 0.4353353 0.75602466 7.9958005 -0.2898134 -4.6306767 4.3042283 3.593169 -0.29847175 -0.12055087 -0.9768615 10.989197 -1.2589607 -0.5032079 -1.9729309 2.5717466 7.4435787 7.192701 -6.6993685 0.17880346 4.596845 -3.2670162 0.9901175 0.7238166 1.6230478 -5.6819477 -1.1278822 0.790361 -0.4514934 7.0369306 3.0659313 5.6725955 -1.0232593 -9.0592985 1.8902752 -1.4113804 -6.4002743 2.1354446 -7.784655 6.563696 3.1249855 -6.417238 2.8615887 -0.9218641 4.448416 0.7619792 0.09159837 1.1187935 -3.6220903 7.9412713 6.000515 -4.7259827 -10.681782 6.714859 -0.24365951 -4.6103444 2.8810196 3.230651 0.61849767 -4.066351 1.8039799 3.1899164 5.79405 7.4247427 8.886784 0.29858005 -2.6918843 -6.4982066 1.4568968 2.0820694 3.9237509 1.691602 -1.1567342 -6.9077654 -1.5379033 1.9365407 5.0974193 -1.3524774 -2.6981359 4.057237 3.0209763 3.2608855 4.5970035 -0.8131431 -0.2348027 -0.34809825 -1.8932256 3.569161 0.98890424 -6.760191 -2.225582 3.4986587 1.3232858 1.2060658 3.721383 -4.791553 2.4710345 -9.260383 0.18411833 -1.3139012 0.3675725 -6.5378613 4.1820827 -1.1139972 2.4881485 -6.9050245 -3.2806945 3.8909426 1.3564328 6.4528804 -1.5371749 0.23704712 1.4666783 4.378931 1.2730983 -2.3022113 -1.8479564 2.0916526 -4.476317 -0.43333903 2.1841714 -3.9720235 2.8794038 6.8814 2.0144105 -1.5674825 4.3392367 -1.8555413 1.2072623 6.4750657 -5.373985 2.2221475 -2.936689 2.370601 -5.3537254 1.2235905 -0.15585598 2.3124645 2.3051906 2.0698621 2.4217312 7.3930483 -3.314048 -3.5549955 1.7235724 5.468224 5.583325 5.5937376 0.046115443 1.2159061 -0.28780288 -3.3697097 -2.3803606 -3.877297 -0.07841928 -2.3129957 -1.7451433 5.8617244 -0.35052723 -0.045886017 0.2241303 3.5506496 -1.4612625 11.104794 0.7154094 3.6493967 -3.0024548 -1.0313013 -5.8687387 1.0671057 0.44466826 5.941559 3.1397016	Gamma-Glu-Gln(1-) is a peptide anion that is the conjugate base of gamma-Glu-Gln, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Gln.
12592	3.4372811 2.6365986 1.8400059 -7.2087245 3.6525464 -2.9664524 -2.8734393 6.3200803 -7.1443615 3.4512107 6.030609 -9.7805395 1.5957069 -4.04195 -2.4803722 -4.3850827 -3.0053513 6.364706 -8.523773 -2.41607 -5.7116756 -3.0653794 1.6408527 -14.655322 -1.5963783 8.956586 -0.36579287 8.1190405 -6.4491634 -4.9509506 1.8231682 -5.1185923 -1.0289099 5.77421 6.355762 6.053741 -6.660222 15.806337 -2.7133377 8.025069 -2.5456653 -11.326916 -0.38464272 -2.045119 -10.17715 -0.7108526 -3.359367 3.217928 0.4563261 6.8279285 6.9798427 4.2983136 5.9640026 6.215535 4.194477 -8.893333 2.3060794 -2.5127487 1.2688539 -3.0737047 -2.7550833 -12.342938 0.78169 14.355158 9.002607 0.37551397 -2.5393791 -2.1046803 2.8160088 -2.3748026 -1.3822916 -4.620715 -4.1661115 7.026147 -1.5208056 0.7779733 0.9617586 6.3195996 0.8817139 0.15539172 -7.1833105 -1.2308934 1.0109409 8.192788 2.010971 0.042972606 4.178576 2.302421 13.066506 -6.754937 3.7243204 8.56791 6.303706 -2.3862069 1.5460494 -1.4447042 1.2946123 -0.024219627 7.354457 9.652884 5.736712 5.8862915 -4.7639656 0.7104934 -10.188681 7.3123903 3.2909381 2.5620093 3.9847856 10.260262 -4.817311 8.021044 -8.170457 -2.22464 1.3071997 -1.1584164 -1.0159158 4.2825747 7.149518 10.265764 12.93752 4.9154387 -7.966386 -0.7224623 3.7459915 -15.408557 6.298229 10.385982 2.8514805 6.324972 12.859427 -8.852923 -3.8523588 4.476741 6.4108887 -2.784142 6.3997836 3.9051542 13.226162 -1.4586825 -8.173328 1.9792511 0.032409936 4.4722085 11.301324 -15.461057 -6.2524347 11.790488 -8.326821 1.9178802 3.310403 -0.15913717 -6.235573 3.5721207 -7.030232 4.0564113 5.676619 11.169569 15.309907 0.119699866 -9.386651 2.204057 -6.894044 -8.088658 8.93011 2.6021593 5.0661983 10.793061 -4.3835135 8.281938 4.8761754 10.062317 -2.522708 1.3266375 -3.028187 -0.5262418 14.126005 4.822301 -14.372423 -14.894777 0.93742186 2.3058186 -4.2118187 1.2892618 8.268007 5.1294374 -2.077915 0.43200845 6.075369 10.332724 1.3104852 13.585551 -4.502997 -0.045797363 -0.5687386 1.4014384 -0.22406399 7.8690147 6.437734 2.2898083 -7.2818427 -1.3684144 3.2860384 3.3501062 1.5264013 -9.3685 0.77203864 0.16753308 -0.85662365 0.35598576 -5.833086 -1.4347721 6.9977355 -10.694666 0.20156384 -1.4831338 -8.171029 -1.9451835 8.670274 -4.640818 -4.3959026 6.0806694 -5.5302014 4.692382 -20.090488 2.7167616 -5.57412 -1.1156199 -7.499941 8.440073 -0.7603721 1.7013581 -6.097967 -4.750594 0.2958968 0.89191395 12.157376 0.91730547 -4.018861 2.4227562 -1.6289046 -4.272396 4.753533 -2.1424112 3.153327 4.8079195 4.2892504 -3.2089767 -4.5975966 8.275611 5.632432 -2.0401833 -1.6329374 2.2919087 1.7439028 -3.4299304 5.6650705 -8.059144 -8.475532 -5.385782 1.478847 -5.3883924 -1.3263432 -5.4165773 6.6341906 -0.33204347 0.18287027 -9.095154 8.621871 -2.2671542 -5.954543 -5.8525944 1.149255 2.4727166 -1.1235052 11.371494 -4.969455 -4.422154 9.302499 -5.324996 -5.847232 -2.281866 -3.8429716 -2.9798732 9.224025 5.184234 2.4414976 -0.6379623 6.394095 6.8104153 8.811119 3.4768572 5.963772 0.52929854 4.187578 -8.208499 6.9552917 -0.73870707 4.003334 5.9561653	Tetracosane is a straight-chain alkane containing 24 carbon atoms. It has a role as a plant metabolite and a volatile oil component.
46173949	0.31580174 8.200083 -1.4634594 2.1597943 0.17467885 -13.75005 -2.5833135 -1.047376 4.8835263 4.3129396 -0.5775075 -4.6043224 -7.8613753 5.9655633 1.6325009 0.7488119 5.047634 -4.7379518 -18.833977 8.851449 -4.164588 -10.943917 -7.6271095 -2.2416537 -8.411393 4.8874407 0.3373446 5.2882886 1.3368957 -3.3443713 1.6248188 -0.33552557 2.941928 8.70924 15.417975 -1.5500901 -5.593943 5.945812 -0.203294 -0.4843918 -8.670049 2.0456688 0.25154525 2.3006597 -3.5243218 -0.09945884 -1.7481054 3.4964783 -2.2993474 13.401854 4.402379 -3.3315473 6.3376117 -0.8044237 9.019 1.8680936 -4.7401695 6.540936 -3.7858024 -3.1072478 2.3094046 -4.3839426 1.1278828 7.104085 -5.746362 -0.34184718 2.6901026 5.887394 -1.7892911 -5.6856804 1.5311285 6.1343637 -8.556303 1.2422142 0.8196927 -4.7890186 -10.952309 9.714613 1.4735807 3.9782994 -8.300519 -6.1576285 -2.5938199 5.018525 3.410325 -3.802015 4.651077 -0.77924705 7.2697067 -4.0209465 -0.2208322 -1.0254599 -2.0100467 2.4113393 -3.4688327 -2.6991987 4.0409093 -0.2649635 -0.120365 -3.031207 9.263737 -1.2372534 -9.413511 0.17976244 9.529672 2.0894432 -0.14015043 0.5190879 0.24113332 2.9674864 -5.8165627 3.0567207 2.249085 -0.8252033 12.38809 -8.062793 -0.7313072 4.823164 7.4529366 6.01132 5.1570144 0.76549166 -10.282656 -1.4334756 3.5976694 -13.271739 13.729357 4.793735 -11.228503 4.2693853 2.2184267 2.1207206 -7.9862103 10.795162 16.29116 1.0989221 4.943938 -2.9098747 7.702945 8.564615 -2.2801511 -0.5549399 2.8688128 2.6945863 13.6354 -1.4432912 -7.3543406 13.49484 -9.046949 1.5748463 7.0597053 3.418086 -3.8193004 1.1464818 -0.82931983 4.6531153 14.486045 5.655724 10.542135 -4.1280694 -11.879992 0.68341917 -5.254521 0.82677794 2.6201866 -2.5526526 19.126678 5.411067 -6.3027134 -2.9811552 3.966229 7.055066 5.457831 -2.825684 -0.55645597 1.5666102 6.169682 6.3949065 -1.2266223 -1.2529719 -8.913055 1.2548383 -7.339029 -2.5767884 2.5764358 -2.5799835 3.7623818 -9.6683 4.650268 -1.4986644 4.2915645 3.6787374 2.3820512 3.4956698 -0.8433804 6.866831 1.2052073 0.7222165 1.9749413 1.697239 0.70861113 -2.5994303 4.7859683 6.969137 6.1563473 0.24676135 -1.6801656 0.8747642 0.906356 5.015944 1.7469547 0.2536378 -4.619839 -2.5942326 -2.3787696 5.6423182 1.3414367 -0.31198835 1.3678335 -4.7012396 -1.1409622 -3.7582684 0.7786287 7.144633 -2.9751441 -8.344502 -9.76269 -2.125728 2.0743742 4.2282047 0.012515258 1.591475 2.727105 3.8792615 -1.6993544 2.3981495 7.893591 -0.93858504 -6.8133044 -4.535507 -4.314304 -3.415197 -1.14404 0.7707304 3.637741 0.749472 -1.2993256 -4.128811 -1.0163312 -2.210141 2.1094036 1.0482806 -4.2772217 7.547478 5.7952065 7.1926336 0.55322266 -12.680762 -1.9371887 3.6566887 -5.662703 -2.3946583 0.043002427 -2.7179656 2.2195187 -3.2216125 7.488018 4.6302166 6.6788645 0.49936843 -1.201358 0.5790713 -0.49956292 -2.1404448 8.965176 7.9810343 0.30540308 -4.961791 4.5122833 4.087605 1.3974242 -5.208736 2.4249735 0.60696816 4.91777 -7.9866266 -4.9910774 -1.8345172 5.834356 2.4629085 1.2107992 -7.513691 11.911303 -0.2374201 1.5327991 -9.9951725 0.39398995 -2.846733 3.201381 1.7157838	6'-oxoparomamine is an aldehyde resulting from the oxidation of the primary hydroxy group of paromamine to the corresponding aldehyde. It is an aminoglycoside, a primary amino compound, a triamine and an aldehyde. It derives from a paromamine. It is a conjugate base of a 6'-oxoparomamine(3+).
70678605	-2.0082805 5.481322 2.4017665 -1.0857893 -0.65101284 -20.779251 2.130384 1.4419358 10.514133 4.8172154 2.2716434 -5.1592445 -8.139563 3.978942 4.6295195 -4.8355 1.9844878 -7.390935 -20.488901 10.210611 -8.41888 -14.105687 -9.854068 -6.0273347 -7.115739 1.5463556 2.9527042 6.0499077 -1.2718002 -5.2234344 -0.6062501 -2.977883 2.3696928 9.676646 13.596147 1.6965909 -4.5865936 9.483216 2.1312678 0.78701013 -9.108102 4.4707875 -0.3844837 2.273345 -4.0460916 0.47694004 1.3931996 3.4472625 -4.0284843 17.851246 8.237751 -1.9681389 10.429657 4.4007444 12.965169 1.5262854 -4.7853885 7.9222217 -4.5666714 -2.0356846 5.971066 -5.457708 -0.032772176 3.2851954 -8.185766 1.7271237 5.670493 3.917703 0.7911109 -6.1197004 2.8899238 2.91351 -9.7550335 1.9979854 -2.2290728 -7.5987926 -17.818254 10.065752 1.9982502 4.7175612 -7.981517 -9.3120365 -6.017148 3.1373837 4.3941402 -3.2306523 4.3346252 4.8323293 6.9160924 -1.29569 -1.5828629 0.120185204 -3.0117009 5.628474 -3.5279062 -2.5784364 11.528388 -0.06289605 -0.5376541 -2.8053885 6.1568246 -1.3201104 -13.421975 0.19528863 6.959848 2.428153 -2.6947815 -2.6289206 1.7955687 4.358751 -10.572313 4.712225 3.0528524 -1.6978256 13.074664 -6.5340796 -1.8050013 4.874997 8.533764 9.24143 10.202531 0.7746432 -10.292135 -7.148127 7.236291 -16.468374 16.440308 6.9999027 -9.625454 7.489018 1.2718778 2.7834885 -10.823379 14.749547 17.574732 3.8782935 7.5500407 -3.8405044 14.574505 11.932517 -6.312127 -1.0904658 2.184272 3.84421 20.910288 -6.687157 -6.44884 14.62985 -8.533979 0.304765 7.885637 1.9309101 -6.316579 0.14666362 1.6837234 4.7601604 15.709079 6.1217065 15.792318 -3.2261145 -16.949379 1.4617761 -8.958347 0.74981177 4.8769307 -5.3789153 23.60918 6.900209 -12.437172 -0.6000929 8.936257 10.175267 8.122787 -0.92662334 -2.4074194 0.8379785 13.441106 13.472873 -1.5522134 -2.000756 -7.4720273 5.197058 -10.353622 0.21206895 0.7575532 -2.0323386 1.3991811 -5.645807 3.3399923 0.1358037 8.245941 6.9397607 4.394327 7.107728 -1.2241235 3.840463 4.2878647 1.8292279 0.50732756 0.58618265 -2.9820907 -4.758984 6.708004 13.989604 4.6307755 1.0519301 -0.14087111 1.3276308 1.0851259 8.863367 -0.58143675 -2.5679839 -7.0850515 -1.7538126 -2.2190092 6.709986 -2.425619 -2.5914946 2.7207105 -4.0035515 -2.640168 -0.89414084 -4.237767 8.498342 -3.7360768 -9.745308 -6.705835 3.7416499 3.2779431 4.233715 -0.2022162 5.616574 1.6023102 1.8090768 -0.954532 1.5721393 9.972458 -1.4829146 -11.82495 -5.4770756 -1.3302057 -2.005125 -1.9912288 -2.1040542 6.06015 1.4866204 4.774709 -5.9042397 -3.4242601 -2.8699422 3.3821568 4.181426 -4.556027 5.514664 2.6697528 7.7509165 0.9556516 -13.421152 -3.7905645 2.6086898 -3.958961 -5.6935015 3.170535 -0.37753317 0.8053189 -3.8949773 4.7384686 6.4477654 8.829262 0.07915562 1.0038545 -0.03666929 3.6576297 5.4528623 14.614921 10.446054 0.2722205 -6.5422835 6.690337 4.4926085 -1.9433632 -3.36945 0.51409054 1.5221286 11.008484 -9.63642 -2.403985 -4.0033226 11.791511 3.4171548 9.587674 -7.0073104 15.958532 -2.695821 2.5880094 -14.13329 -3.701923 -3.6330626 9.853248 4.024987	Chondroitin 6'-sulfate anion is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin 6'-sulfate; major species at pH 7.3. It derives from a chondroitin D-glucuronate anion. It is a conjugate base of a chondroitin 6'-sulfate.
122198279	6.283363 10.274499 5.6919203 -15.324238 -2.4004557 -15.153698 -6.1252565 8.919133 -11.955863 8.419318 14.734883 -12.186335 5.2489705 -4.2342587 -2.2965717 -12.16277 -0.34809917 4.5074916 -15.904543 5.45455 -13.384377 -12.042137 -7.8747625 -18.342234 -6.247376 10.654751 11.298377 12.901505 -8.289518 -14.918945 -3.9522254 -11.97378 -2.558095 12.359583 14.029421 10.373562 -1.8661883 13.5042715 0.89955664 16.24212 -3.8226085 -11.859916 0.8342593 0.7339357 -15.3831415 5.893718 -0.96048546 3.019865 -7.4156046 6.3666186 15.756281 6.338647 7.853395 11.058386 6.8205986 -5.70949 5.3331747 -0.527508 -0.03754759 -5.223466 0.24971527 -10.786149 3.544919 12.428991 -0.44027346 4.5216455 5.726213 -0.8180027 5.439164 -6.535467 7.2883086 4.910235 -11.844294 0.8103862 -9.254908 1.25788 -8.829737 2.9777777 0.4930646 7.8631835 -11.718216 -6.601373 -1.5981656 12.290415 5.642351 -5.1154394 -1.6948079 7.2361593 9.898099 -1.399776 1.9789133 6.931331 4.610689 3.295055 -3.9763904 2.9156277 0.8499563 -1.6421244 -3.2404087 4.8303103 8.097436 4.530098 -9.184889 -6.447699 -8.574622 2.4275215 -3.6292212 0.408687 2.714362 11.285731 -9.336989 -2.869225 -15.100623 -2.0895348 1.7770714 -1.9661621 -3.0379786 6.9242554 8.526794 13.605757 17.00603 -1.6366175 -3.8761964 -0.9081614 7.0092654 -19.851658 15.905109 18.240023 -2.269848 7.3393507 17.375397 -4.5146484 -8.71473 7.9096947 10.811013 -6.361628 1.2292612 -1.1734562 24.187141 0.7358128 -3.2969556 -1.1244894 6.739014 14.042863 16.91873 -21.33346 -3.220991 12.749145 -9.004353 -0.18749681 0.33474228 0.09464027 -13.198653 2.9821646 0.162162 -1.9650264 7.234569 11.896014 17.440432 -2.806389 -19.82481 8.509144 -3.4799805 -12.543461 9.980565 -9.139674 11.102528 12.306645 -9.495201 8.50086 -2.4170876 13.373511 -0.38085413 2.2258527 -2.2377715 -1.0287738 21.60443 10.470237 -12.048476 -19.201006 10.873754 1.2033316 -11.025987 4.2429085 9.214394 5.1822824 -8.769057 0.93890196 6.3876386 12.86169 10.772645 20.357416 -0.12194297 -6.6464987 -4.394202 5.95088 6.9906344 7.21237 7.608296 -1.2264929 -7.3844557 -0.51721716 4.4560814 6.446233 0.20627591 -7.8471437 5.291215 -0.51032656 7.6502852 2.4379244 -2.1215825 1.7054387 6.220824 -7.844966 6.958664 -1.2506452 -10.6853 -6.900424 9.459257 -1.1385846 -0.8619039 12.392428 -8.413532 6.60009 -23.224415 3.374102 -6.084055 1.3969158 -11.635819 10.036679 0.5990873 5.270619 -8.814824 -7.709958 7.7976537 -1.7640705 11.736147 -4.918323 -5.114238 -3.5771801 3.190269 -1.7280895 -0.22565648 -7.7094355 5.199355 1.106279 -2.0995972 0.19966215 -10.062009 10.607232 15.061747 4.702051 -0.03126266 6.394253 -1.2342716 -4.9413633 15.86742 -7.422776 -5.2597547 -7.421817 7.802904 -12.228142 -1.9204366 -4.571383 4.5281525 5.720672 10.03077 -0.19011061 16.889051 -6.1122766 -6.7620277 -1.2461724 7.6946297 9.1065645 8.182315 8.803913 0.42689395 1.2731712 1.119466 -6.234242 -11.242915 5.025965 -6.425483 0.29950026 15.169489 6.2828884 0.6814487 0.109617785 11.437703 4.6034904 20.97783 4.688662 8.406109 -4.789532 0.26479754 -9.867924 1.8479953 3.377383 11.59842 5.5697393	Leukotriene C3(2-) is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene C3; major species at pH 7.3. It is a leukotriene anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a leukotriene C3.
71768110	69.66218 174.76125 -25.233517 1.5307269 45.625885 -192.51917 -54.786537 128.52919 117.095604 67.136024 87.722244 -132.93008 -20.927197 188.41292 36.102604 -23.95247 66.6208 1.4752905 -280.18878 131.61188 -103.27217 -106.91557 -162.53175 -57.07834 -120.32677 -2.3508828 -34.53129 128.56357 -12.874568 -114.76518 17.943634 36.121437 41.954185 80.80964 166.35687 8.478405 30.753172 97.68491 1.043148 -82.594505 -66.30862 70.378075 -11.791985 -53.81467 -107.107605 -9.8715725 45.98392 3.9300778 23.0162 46.31063 126.28796 -69.62185 61.480137 77.62679 93.81095 -63.963795 -33.14258 -59.654842 -109.01745 -64.319595 26.72654 -30.711235 51.87925 107.40342 -76.402794 -9.527895 11.201387 55.219078 47.27171 7.638619 9.507443 28.70151 -135.79889 45.298058 -10.427807 20.419834 -148.09836 131.5548 64.51405 69.576614 -48.7605 -95.779495 47.132782 62.725826 -45.42891 -13.944523 129.18794 34.499493 111.26743 -119.29482 -38.996243 -31.21555 39.99171 1.3649172 -67.27089 9.094039 91.634476 -44.839886 15.750467 -29.66982 24.4605 4.6496263 -144.4788 -14.437279 78.88378 -10.047425 63.11143 -54.592175 17.773054 141.64978 -103.10904 -20.11462 -32.37281 -28.423298 165.52109 -42.722893 2.370578 -3.2784207 141.80092 79.951614 129.55934 -20.607306 -241.05591 -17.855076 125.77223 -154.15219 233.51962 84.281624 -26.09156 133.47209 69.48072 34.837997 -171.81897 156.01547 251.0189 22.665205 110.08009 7.2835717 133.17715 173.93196 36.37184 -40.43476 22.49551 91.874855 214.77634 -57.002422 -54.192135 218.76825 -164.24916 25.920565 147.2734 19.898687 -237.78864 -23.39929 -47.340065 56.517498 180.00372 143.06627 126.62753 -93.34252 -89.140945 -36.106735 -234.20126 -35.212963 26.106865 -120.12571 282.7051 83.63194 -90.7326 -42.461956 59.535072 -2.5018594 132.75868 -74.64439 25.829624 -38.065853 128.70937 32.230953 77.30822 79.24646 -22.927471 10.599766 -15.474056 -44.315678 120.78231 -40.0945 -0.6968084 -49.967846 11.12614 -68.08692 138.72154 19.576254 2.5041776 -25.811289 -55.790863 75.95289 -25.82421 -74.66353 -49.604397 4.648487 -6.3698053 -87.274376 79.64807 105.37207 91.61246 62.436348 24.929585 -98.68636 82.09841 95.83471 56.649616 49.29526 -29.102827 103.82568 -14.14983 102.45572 39.12607 76.64135 19.619257 -59.634922 -38.099495 -208.5541 -63.830917 28.916073 -98.763145 -116.76105 -52.39899 -68.436295 54.574833 -69.05991 9.743974 87.98294 9.72636 12.22322 -44.22094 16.624088 126.48002 -10.000668 -16.454973 -53.733788 29.665577 -98.78241 -67.415764 -9.366136 59.999073 -31.78683 29.383669 -64.04141 -15.221062 -33.70354 77.443146 72.34699 56.1548 -6.0482435 5.5181923 113.5216 -18.014399 -192.07312 -54.53369 -29.717249 -55.912315 -31.290262 -48.502064 39.35958 -2.519624 -54.13998 18.921787 12.374506 1.4145617 12.669799 24.136797 69.51044 72.3431 -64.77378 186.9549 33.95777 53.672077 -106.07087 -9.265526 25.298985 46.104065 -109.64553 -45.176678 19.208662 39.58469 -142.99625 -20.10068 -77.60906 42.53724 -57.872643 6.132737 -64.17949 155.33029 -56.557373 14.07187 -102.89432 -49.632847 28.31997 -8.50072 52.01604	5'-CTGCAGAATTCTGGTACCA-3' is a single-stranded DNA oligonucleotide comprised of five deoxyadenosine, five deoxycytidine, five thymidine and four deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGCAGAATTCTGGTACCA.
71768138	4.3142366 12.120349 5.461423 -14.997708 4.632448 -21.894054 -6.169394 11.466167 -6.339184 8.84813 14.021684 -19.116041 -2.5789225 -1.811677 1.0230975 -10.405399 -2.787493 7.0212054 -30.974264 5.310288 -16.88328 -14.598295 -4.216189 -28.627712 -10.694758 15.480217 3.5807965 18.94735 -13.525334 -11.525948 2.6325457 -11.012296 -2.0084813 16.556393 20.801687 13.197212 -12.499281 30.716175 -6.0695105 13.31682 -8.634801 -17.409472 -1.2837393 -1.0177029 -21.068213 -0.55634344 -3.643844 7.9947457 -3.7080712 23.339762 17.569202 8.162875 17.137299 12.145069 14.969094 -12.301979 0.88056123 3.3571088 -0.8218955 -8.392485 -1.7770115 -24.990002 3.3273137 25.585863 7.93229 1.3724586 1.7452177 -1.3214326 5.426204 -7.8916407 0.6609974 -2.7285984 -11.616484 12.977989 -5.6411242 -1.4205701 -11.03617 17.183989 3.8195832 6.7765765 -17.347252 -7.058429 -0.031786352 15.621806 6.3125443 -3.3169978 8.791505 8.518394 28.396973 -11.9811 5.472085 10.982016 8.131777 -1.873106 1.3414986 -2.9175024 7.9016185 0.23750916 8.086987 15.900565 12.895638 10.4520035 -16.442488 -1.8452135 -10.888046 10.923744 0.54127717 4.5725846 8.451025 18.949959 -16.987041 11.789562 -13.255125 -5.0331283 10.308009 -5.585824 -6.8536882 11.011568 16.595423 25.016787 29.237907 9.511053 -20.21779 -4.376793 12.608558 -37.407917 21.759111 24.517567 -3.4436696 15.231439 23.388132 -12.26296 -11.609901 15.307909 22.00256 -4.600719 13.160344 1.833943 31.431784 3.3181145 -17.96696 1.9110731 3.9278326 11.223282 33.458088 -32.078342 -13.593166 28.180773 -20.891155 2.0546913 11.399105 -0.72109985 -14.440665 6.0449624 -10.05903 10.272863 17.992395 23.662703 35.571182 -2.0925853 -25.762321 5.955456 -14.907116 -13.632728 18.483418 1.5867097 24.392775 18.736248 -13.805393 13.716973 11.659763 24.833265 0.82807446 -1.1900494 -7.127604 -0.58373904 34.91972 18.66859 -26.263481 -29.280212 -2.3229678 7.533936 -15.216506 3.8027358 15.590991 9.182457 -1.9994072 -2.6941898 14.3356 18.605066 8.857108 28.723543 -4.090111 1.1955203 -0.74914634 5.2101827 4.1356187 13.628609 10.652772 2.7112586 -12.592564 -5.2922564 11.226397 13.137262 7.704335 -14.794446 -0.4375186 1.1011689 2.4496884 6.095163 -7.569931 -3.5797184 5.959022 -19.309893 -2.1856644 2.7079768 -14.227924 -4.4890976 17.223223 -11.331724 -9.029228 10.909482 -10.204524 13.040385 -36.13027 -1.1807455 -14.591568 2.6878273 -10.440481 19.250027 -0.04610671 7.1031375 -8.665391 -6.756278 2.0902982 -1.0342308 26.931576 0.66597605 -16.613424 -1.6942842 -2.4791162 -8.752473 7.1446347 -6.8637094 11.920729 10.099201 5.979701 -10.127153 -9.859559 15.116486 12.36511 1.4749075 -3.2070444 8.622131 3.7823944 -3.7065248 12.413346 -21.165691 -15.573419 -6.004023 1.9007881 -13.912923 0.21806106 -8.882363 11.597327 -3.714187 5.7588534 -8.058184 19.566553 -6.3270135 -8.849163 -8.62155 0.24185634 7.2377334 11.44083 27.565258 -7.2349367 -10.621132 19.445929 -6.393523 -10.90682 -3.3203583 -6.8951693 -0.41962805 26.328024 3.4373128 1.3475693 -2.9579875 19.944462 13.844005 20.264124 1.928035 21.574377 -3.39801 8.376253 -19.97769 8.062692 -2.2351959 13.731436 11.024433	1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine(1-) is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine.
439437	-0.19850123 2.9641693 -1.4580458 -2.6016717 0.63631827 -4.3067403 -0.71121913 2.8302994 -1.6490786 0.60303 0.9585064 -5.519799 -1.2302243 -0.6239827 -2.1127098 -0.9792055 -1.3076228 -0.82149553 -5.684761 2.520139 -3.50126 -3.8644648 -2.1265993 -4.018194 -1.336647 1.910901 0.49799842 1.5088536 -1.7573875 -3.1914737 0.4930243 -1.4088856 0.5712079 3.4452012 2.5877454 2.3315382 -1.7785337 3.2088377 -0.5262238 3.1293108 -1.5095183 -0.7104327 -1.1754439 -0.49771082 -4.6564646 0.7420918 -1.4638813 2.037017 -1.217421 3.776625 1.3013326 1.109272 -0.013745412 1.1753786 1.5036318 -0.38282967 2.0395794 0.3926257 0.042778954 -2.621243 -1.3053523 -3.6839771 4.5444803 4.4228997 -1.6183318 1.7771509 2.1092377 0.9257431 -0.7412628 1.4376098 1.3747439 2.6255367 -3.1076777 0.7982507 -2.3095977 0.1266558 -1.1295087 2.252202 0.78204817 3.617849 -4.3849764 -1.3231224 0.2213556 2.4664824 1.9693012 -3.0345573 1.0748487 2.668754 4.4906 0.054178134 -1.014418 0.013153464 -0.9219768 1.1771694 -0.6268343 1.2344848 -0.6342629 -1.1418235 -1.1554128 1.6289006 2.5381691 1.6653229 -2.069876 -2.2985134 -0.54221416 -0.59687483 -1.2055001 1.6536896 -0.49398592 1.5445751 -2.0218613 -1.5743237 -3.1741664 0.09528946 1.4420838 -1.7175312 0.63474095 1.9925976 2.03073 3.1597836 1.2576369 1.5458169 -4.4269047 -0.35273224 -0.33210906 -1.9712203 3.862278 4.6406736 -2.266473 -0.29411238 4.589451 0.20593517 -1.8294814 2.1908832 3.3847528 -1.2272737 -1.6858853 0.9373883 6.441932 -1.010217 -1.4047513 -0.061930627 0.6136051 2.9032593 5.1130953 -5.1648326 -2.1401207 3.8235052 -2.9587438 1.5864116 1.6593299 -0.16275261 -3.1734595 1.7600077 -0.36156777 2.0576315 4.974734 3.3756585 2.8966136 -0.512633 -3.0058815 0.11364233 -1.0863547 -3.2007105 1.0607314 -2.3843439 5.730951 1.5663818 -0.89548457 0.7105358 -0.559637 2.7890193 1.266315 -0.8769626 -0.45426515 -1.053012 6.4219956 3.0427766 -4.563345 -6.4675155 1.8965054 -1.428154 -3.9952111 -0.16405599 3.97607 3.0657337 -0.79715616 -0.85366213 3.2808373 2.4062479 3.2768338 4.06399 0.2791928 -2.0294333 -1.4018259 1.6779104 0.5678582 1.7750212 0.86166215 -1.4046074 -2.840488 -0.8407322 1.3112098 1.2904062 1.4661534 -1.5763379 0.77892613 -0.07551452 2.0856051 1.4912142 0.8634088 0.6388923 -0.4222669 -1.0677022 0.14214452 1.0580211 -2.5095649 -0.59884125 2.8209274 -1.1127608 -1.1212702 1.2736392 -1.1794773 2.6417048 -6.920134 -0.6295235 -3.6622133 1.1957638 -2.8582554 2.9783108 0.14866537 2.7888384 -2.4845788 -1.7204111 1.610244 0.4243463 3.479229 -0.08270425 -1.3447244 -1.3704036 0.2331987 0.27177143 0.5416345 -0.1275185 2.50546 -1.4600747 -1.548431 -1.385955 -1.8139569 0.9450484 3.318353 1.5567483 -0.9150194 2.5360336 -1.1516674 -0.09412053 3.0922508 -3.9699588 0.31090295 0.9773111 0.44749975 -2.6880355 0.48751205 -0.6230225 2.6418273 0.52733195 3.3763566 0.05552739 2.994662 -1.7805614 -1.3099399 0.2721979 0.30744582 0.87878984 4.2417817 1.6074499 -0.7810184 -1.445992 0.027268857 -0.81412303 -2.8098848 -1.7070858 0.63476163 0.14032845 4.177203 -1.7467759 0.13227823 0.9178969 2.148122 -0.5119024 3.9786296 -1.0918111 3.4760268 -2.4178486 -0.9960816 -5.3356605 0.50687027 0.3542299 1.7875466 2.337734	Threo-5-hydroxy-L-lysine is a 5-hydroxylysine consisting of L-lysine having an (S)-hydroxy group at the 5-position. It is an enantiomer of a threo-5-hydroxy-D-lysine.
70680376	3.803241 8.188541 3.519365 -16.699804 2.660137 -10.830509 -5.305232 10.912129 -11.680178 6.0898867 11.112909 -17.32027 1.3062302 -5.726568 -3.293916 -7.5279264 -3.9630973 9.73402 -18.74605 -0.8682916 -12.303819 -7.792828 -1.0217409 -25.9245 -5.438341 15.637909 2.731712 16.870201 -11.382422 -10.023309 3.9364922 -10.652629 -2.8115222 11.774742 14.972312 12.400747 -10.830537 26.115345 -6.432608 14.21053 -3.5048006 -19.445019 -1.6333966 -3.7378094 -20.248453 -1.2016834 -5.3903313 7.478568 -1.7794456 14.57328 13.7816925 7.9241505 11.8825865 10.48754 9.367424 -14.415804 4.113579 -0.81872493 1.5385287 -7.7685156 -4.204653 -22.150736 4.392478 24.785818 11.222615 1.3112645 0.22167023 -1.2884426 4.8347726 -5.5135193 -1.0870056 -2.1848793 -9.68176 10.671742 -5.3426647 0.9701382 -3.0014627 11.376654 2.775704 4.1185927 -14.884146 -2.4800506 1.0081041 14.875131 5.0714974 -2.047618 6.7361975 5.482987 25.236078 -11.39074 4.5864377 11.75736 10.346879 -2.9715903 1.8697405 -0.42077032 0.90501624 1.6949177 7.95101 16.138124 10.913681 9.27948 -9.847704 -1.690127 -15.213832 9.364375 1.0972576 5.7685976 7.3544674 17.370653 -10.7362 9.522363 -16.56422 -3.839542 2.8123307 -3.4137475 -4.6150794 9.148817 11.527053 20.617918 22.64229 9.173029 -13.380569 0.8419885 8.03552 -29.118137 14.585592 22.625132 1.2397435 11.08035 23.824965 -13.639341 -7.8942137 8.100452 12.779182 -7.385226 8.188702 5.1877813 27.32528 -2.608413 -13.829318 2.2866874 2.7156992 11.087137 21.687128 -30.879137 -10.631594 21.170008 -17.198872 1.4506317 5.804022 -2.0162642 -13.981397 7.643639 -10.467255 5.462744 9.882646 20.412954 28.436195 -1.7078749 -18.347237 4.8628926 -10.7695465 -15.783911 14.796997 3.47501 11.732215 17.493515 -8.264756 13.689345 5.7600365 18.680702 -3.555758 1.0398946 -6.226211 -2.8387153 27.138262 12.093626 -26.89909 -28.3852 2.6261435 3.0309703 -9.749688 3.997421 14.811586 10.016516 -3.9269707 1.2518332 11.230114 19.944214 5.9748125 25.01344 -6.7139063 -3.0806184 -0.51640046 2.881618 1.9991274 14.082043 11.455661 2.939807 -11.440582 -1.4858775 6.9933286 7.1899786 3.9996016 -16.168541 1.8020139 -0.14643076 1.4053352 0.09561463 -6.8082643 -2.4126377 9.450031 -18.052914 -0.5275866 -0.96378636 -13.695052 -2.9554005 16.4005 -7.6694407 -6.7340674 11.405042 -9.337722 8.840125 -35.495583 4.7095733 -10.538799 1.27071 -14.300994 17.326118 -0.25752193 3.6249983 -12.010187 -8.745094 3.1870565 -1.0413125 20.554861 1.3024035 -9.2733135 1.6120449 -3.2041287 -6.5452337 7.578217 -5.954922 8.475292 8.782306 3.1064894 -6.2043486 -8.976447 15.669094 12.459321 -1.3603584 -1.8822377 5.9069653 2.8685248 -8.145676 12.501805 -13.4175625 -13.941887 -7.177618 3.5011196 -11.291243 -1.8145267 -7.313306 11.085009 0.51686525 3.2724519 -11.6842 15.683092 -7.1204233 -10.293007 -8.931437 0.2992159 4.5154853 2.7184994 22.323154 -7.121977 -6.388581 14.203762 -8.966511 -11.877948 -0.1908961 -5.767623 -2.789896 18.944674 8.458905 1.0689603 0.09642413 13.968579 12.088759 16.79098 5.0569243 12.308602 -2.4118571 5.2768407 -15.1307535 9.848968 -0.5545268 8.313162 9.3349	N-heptacosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadedcasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
16066475	-0.36603695 1.798997 0.20942171 -2.4698224 -1.9940977 -6.378268 -0.21623015 1.0919843 2.8442054 2.3395338 0.9129869 -3.0837007 -3.1682637 3.6904547 0.83222604 0.05671337 2.7151423 -3.2247791 -11.107656 3.7459102 -4.175543 -7.635586 -3.8717036 -3.3030417 -4.0603147 0.9447248 0.8888366 6.8357277 -0.00022352487 -3.5299382 1.3947573 -2.025512 0.013702281 4.319407 8.234632 1.3257742 -2.354997 4.678952 -1.3862133 0.77258474 -3.754272 1.0091767 0.1800001 -1.5431914 -2.8094602 -1.0784229 0.4640357 1.6088433 0.96153337 7.7756014 3.749014 -2.561651 4.1893106 0.49578995 5.4921346 0.2124434 0.06811792 2.8801727 -1.2909076 -0.9500208 0.24175629 -3.6562994 1.5566785 5.842243 -3.312561 -0.1802563 2.9097843 2.0114663 1.4578081 -3.2375615 0.15175936 3.8868709 -7.0444365 2.3069444 -0.6694362 -2.3657625 -6.9782057 5.3146544 1.2383151 3.215595 -6.564094 -2.0006738 -1.530084 2.6865776 3.2903466 -3.4042544 2.7090485 0.31723648 5.7348723 -2.158428 -1.6054311 0.41150975 0.7339579 1.5201995 -1.8396201 0.21958862 2.1439197 0.48028758 0.8368922 -2.1094337 3.7824342 -1.3875475 -4.405296 -1.8776021 2.374637 2.381786 -2.9028213 -1.4138105 -0.8657442 3.7012901 -4.1172357 -0.4088421 -0.9241652 -0.052338704 4.6318936 -3.6811798 -0.66896427 3.1771245 3.7904215 3.4733932 3.3256922 1.4995022 -3.0981162 -1.0140784 1.4717976 -9.51282 8.001221 4.660611 -5.598589 2.874031 2.6417665 0.6116351 -8.133586 6.5094047 7.7711544 1.0949621 1.3605746 1.1920702 8.350037 6.0504227 -3.9553683 -0.44950676 -1.3025956 2.9891288 7.5081787 -5.672186 -3.5132692 6.845739 -6.130673 1.067503 2.009555 1.389869 -6.721689 2.3531213 0.049000636 0.980527 7.0275335 4.90243 7.9356284 -3.8223712 -9.108797 0.5293356 -3.5545087 -2.7418978 -0.08401163 -1.4909532 9.365863 5.911124 -5.3092256 0.4945264 2.8279593 6.232548 1.2716124 1.0397655 -1.7608296 -1.7610005 6.906996 6.384036 -3.3135824 -3.0861576 -1.1585746 0.35005417 -5.03059 1.5252342 2.1689095 0.064524904 -1.4144883 -1.513341 0.9103388 1.7189592 3.6301768 5.303569 1.5018644 -0.7287846 0.80460674 1.5429482 1.6750804 1.7675983 1.8795019 2.2321057 -0.6134036 0.6991705 3.101522 5.9516435 1.8608389 -0.35116005 -0.14617842 -0.56201714 0.090639405 2.6121736 1.2823339 -1.762104 -3.9208808 -2.623727 -1.4790874 3.3683395 -0.061121732 -0.7076487 1.573226 -1.2607105 -0.97239625 1.1793602 -1.9670284 3.7078807 -4.472808 -1.5872293 -4.431351 2.3230803 -0.3281987 2.0184813 1.993789 1.1436433 -0.76380306 -1.0771657 0.21350081 0.73328006 5.3529344 -0.3560153 -4.481653 -3.394839 -2.0134714 1.1404933 -0.24590185 -0.17408419 3.1753333 0.72965515 0.05241862 -1.2167487 -2.3065188 -2.0431583 3.414769 1.1518272 -2.0069752 2.0308475 1.8246602 2.0652587 2.3521006 -4.5088267 -1.6489017 1.9320029 -2.7706623 -2.2894323 -0.53799677 -0.06731288 1.5616066 0.62500954 2.6494114 0.086844906 4.141859 -1.021613 -0.76038253 -1.3602265 1.2457274 0.30691174 6.1523495 4.1333213 -0.39424777 -2.6011317 1.0299269 0.7535706 -2.7785885 -0.6143636 1.0170319 1.0205946 3.0488698 -3.5886426 -3.1144664 -2.461823 5.689416 1.2509037 2.6133642 -2.2841024 7.880087 -3.0879648 -0.44753724 -9.059554 -0.44078565 -0.8365047 1.9307283 2.6244671	Ascr#2 is a hydroxy ketone ascaroside obtained by formal condensation of the hydroxy group of (5R)-5-hydroxyhexan-2-one with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause, and also synergises with ascr#3, ascr#4, and ascr#8 in male attraction. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is a methyl ketone and a hydroxy ketone ascaroside. It derives from a (5R)-5-hydroxyhexan-2-one.
169371	-1.788147 11.296967 -3.98828 -7.868904 3.4504788 -9.511931 -8.721088 8.795824 -3.1318955 5.4892054 6.8753953 -12.054617 1.1557584 6.878804 2.8661425 -5.876787 1.3381099 -0.13303843 -15.885742 4.47443 -8.318689 -5.5648613 -6.520262 -9.4087305 -4.296126 1.3392298 0.54865265 7.2909117 -2.5884354 -9.431559 1.4048457 -0.4526974 4.5794635 9.396434 4.415321 7.519005 1.1443644 6.685862 4.669004 0.9386029 -3.616571 2.7940128 -2.838449 -3.4595482 -9.861321 -1.884071 6.595106 -0.49016798 -1.4061332 7.4154587 8.351473 1.1502404 4.4867525 7.632892 3.1235158 -2.7633252 0.64538723 -4.859212 -5.221548 -4.0599794 -0.06774674 -3.0169075 5.2222786 3.0471518 -6.7894926 2.0517116 2.5981832 2.837821 -1.6199874 4.9923644 1.6813692 2.847003 -10.116543 -0.44468594 -5.0397353 2.0024195 -7.2944913 4.711957 6.7781444 8.580561 -3.2357767 -7.7698483 1.3836434 5.389202 -0.108050674 -1.4913391 0.73342496 3.1639638 7.297159 -4.270365 -4.324407 -5.1796746 0.29367712 2.0469565 0.30928424 0.39247286 1.1485307 -3.4614608 -6.3647985 0.8773016 -0.6688631 -2.0804255 -8.88534 -3.8594568 2.7718697 -1.4616764 1.0250537 -1.390114 0.8097896 6.5624475 -7.586443 -4.7899504 -8.268825 -4.4670177 8.984387 -4.8595605 7.3009915 6.444391 4.807241 10.364125 5.67969 -3.3936155 -11.122458 -1.9440702 10.361346 -6.2396097 16.396568 9.60771 -2.6225305 5.30381 10.046524 2.636135 -12.149937 7.071031 12.215009 1.7308713 -3.8228269 -4.4083295 13.59918 6.943452 -1.2707479 -4.9780955 0.8879276 10.297274 10.830674 -10.668268 -5.669269 8.268675 -14.67689 1.6292949 11.101982 -2.9660742 -16.085323 2.0279877 -3.4334948 -1.1636453 10.878407 4.12615 6.360022 -9.471712 -5.2161994 -2.781008 -9.215466 -6.568679 6.580402 -10.569611 16.34054 6.7504625 -3.3717175 -2.045939 -1.4178387 -4.5131426 10.663451 -2.5166256 3.9913952 -3.9239008 8.992396 2.5984511 -4.5609136 -4.270642 7.858146 -5.449666 -2.4435623 -0.6300786 10.876438 2.4666836 -6.0881433 2.874035 1.8550265 1.2464969 15.593844 0.48468164 -2.1173062 -4.2772713 -7.056236 -1.283339 -0.5472714 -0.58048975 2.4109762 -4.5374146 -0.5968051 -9.778623 2.889498 7.571172 -0.73923194 2.2036955 3.9287307 -2.154486 12.428045 4.942557 -1.239839 11.139102 5.8876967 6.15223 7.621951 6.4596844 -4.1624074 5.718155 1.0807754 -2.580284 2.2089527 -14.174901 -11.719209 2.3618681 -13.372238 0.34922296 5.965573 -4.9377 -0.20557682 -2.5000882 -2.9825845 8.887014 -4.431075 -6.026346 -0.77719057 4.9651165 4.625171 -0.3503631 4.101034 0.75306255 3.871782 -6.5966287 -5.05945 -0.35605216 0.96208435 -5.2144094 4.7277236 -0.3888502 -3.5172048 2.7413385 8.582138 5.2638083 5.3639135 3.511938 -5.771132 2.1601863 7.661452 -8.889784 0.89251554 -8.707578 -1.0707029 -7.114815 -6.5673947 6.3315225 -5.063635 0.81820494 -0.46995318 3.583027 3.3172755 2.1274667 -1.2052006 4.0554647 6.0239215 7.766226 14.78144 -6.9407854 4.7282753 0.99672955 -2.176546 0.23781869 -6.192254 -6.008212 1.9464852 6.0030656 6.1091924 -4.836824 3.5110886 -1.3106527 3.3931668 -6.611693 7.70991 -1.8657069 7.341498 -5.4528728 -0.7740544 -8.3930235 3.080004 2.4230406 0.29566705 3.0158544	4-aminofolic acid is a dicarboxylic acid. It has a role as a mutagen and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It derives from a folic acid.
86957	-1.7560406 2.8659844 -0.8930993 -1.9956863 -0.2839318 -5.4390364 -2.36603 1.441123 -2.7415001 0.8600872 3.1963835 -4.0354543 0.5549629 2.7113276 2.1264124 -0.023046017 0.54823196 -0.0065174103 -5.728577 2.878451 -2.9665215 -3.2312791 0.37332255 -4.1253333 0.03479193 0.019773275 -0.017355233 2.8243918 -1.5144274 -2.6853793 -0.78753966 -1.9101992 1.5309192 2.4115443 -0.15113409 3.0463607 0.5747097 1.625703 -0.46122786 1.5691717 -2.771335 1.6616001 0.7920954 -1.8280455 -1.6127915 -0.5473783 3.3202913 -0.5388271 -0.7811494 3.2870662 3.5061352 1.333605 0.42447853 1.0981747 -0.40804827 0.700405 -1.6888889 -0.6550358 -1.0060521 -0.5125381 -1.6568328 -1.6065739 0.95241153 1.7809205 -1.1590714 0.88143265 0.83619833 -0.35141534 -1.0124099 1.7632381 1.4492779 3.077027 -1.0633794 0.55970955 -1.8996776 -1.6113157 -2.816082 3.2648118 2.244729 3.6290574 0.11936611 -2.5010824 0.1791694 0.37671635 0.054995075 -2.4810176 0.36098173 -0.11513746 4.530767 -0.05629362 -0.5252549 -4.2094274 -0.8342131 1.7647415 0.52704275 1.4644339 -0.012073725 -0.18651839 -4.801347 -0.38629583 0.39380684 -1.9827334 -3.6476185 -2.7701778 2.2371092 -0.0078608245 -2.0524988 -0.7566443 0.2409133 -0.19209981 -1.3364103 -3.5034142 -2.1409397 -0.63950497 2.8133876 -2.2796617 1.6173768 0.9529722 0.4806404 2.8879125 0.22595847 0.15119755 -3.3950028 -1.5302371 3.5174234 -2.5866718 2.350921 4.7645335 -1.1924595 -0.36934274 2.1964104 1.3500004 -4.4920616 0.24173781 4.176878 1.5446982 -1.9637182 -2.4147167 3.2470517 0.9489249 -1.9327912 0.019597977 -0.105820596 2.5686104 6.96876 -4.72859 -0.9068263 0.62211317 -2.6084907 1.5006559 4.0340643 -2.7650354 -6.708034 1.4487907 -0.17283176 1.3613318 3.6390543 0.60599864 0.73822576 -3.7934265 -1.5180947 -0.30514082 -0.6619903 -2.0201626 1.9893271 -1.8591208 7.0034842 1.6540005 -1.240961 -2.137049 -0.8638691 0.7722752 3.6003172 -0.34662187 0.9780432 -1.399021 4.2968435 1.2997851 -3.7409697 -1.0665646 3.259842 -1.5148623 -5.123854 -0.04218756 2.7309468 0.8595694 -3.418376 0.83898115 0.03473288 1.1211511 4.088795 0.27755484 0.8692406 -1.6841569 -2.9536808 -0.26995566 3.1445117 0.44686678 -0.73776037 -1.3514743 -0.48856705 -3.2677834 1.529892 1.7916796 0.25681743 -0.8164569 0.646935 -0.84629226 3.442147 1.862099 1.2578723 2.49631 0.008985706 0.60791224 2.7315764 0.70954597 -2.8225532 1.307725 1.2239299 -2.0169091 0.8071089 -2.400928 -3.1060088 -0.4235988 -5.0941234 0.0007253587 1.516794 0.744049 -1.5247539 -0.25802696 1.8929908 5.0532374 0.047239438 -0.85333973 -1.0840483 -0.3212828 -1.2662 0.6010065 -0.63018245 -1.610631 -0.03982176 -1.4632822 -1.365934 0.35863334 1.0395119 -1.9839984 -0.05723705 -0.449732 -2.746375 1.1975403 2.1789966 4.0875745 0.19150338 1.2079791 -2.530304 -0.31468758 2.2448304 -2.127505 0.27529418 -1.6910408 -0.490062 -2.489792 -2.2494757 1.1093271 -3.3773673 -0.45371583 0.69925094 0.23827383 1.4918818 0.5478877 1.1736406 -0.94799125 -0.5085857 4.619976 5.694342 -0.8402824 0.601053 1.301458 -0.33290595 -0.43630907 -3.9435267 -3.1895006 -1.4215716 3.2981899 3.511893 -1.8643951 1.9571006 0.19449787 3.263072 0.3300448 2.4534204 -0.7884222 3.8811555 -2.5835247 -0.28875193 -3.5132363 0.28712422 -1.1018744 2.1914601 1.9070871	3-hydroxymandelic acid is a 2-hydroxy monocarboxylic acid that is mandelic acid substituted by a hydroxy group at position 3'. It has a role as a human metabolite. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid.
11413522	-2.3902524 2.645866 -4.423585 0.81626964 -1.8395531 -3.1904154 -1.7313032 -0.2692424 -1.8894224 1.9267975 -1.0364218 -6.9027762 -0.13667262 -0.2782738 -3.2575057 -1.4895877 -0.4372099 -0.19203272 -5.3806205 -0.0035582185 -3.9260664 -2.9510193 -1.532136 -3.822684 -2.7484477 3.1346087 1.0766069 3.9457715 -2.6371505 -3.5877562 -0.8913132 -2.9081278 -0.12743038 4.9092 3.880818 1.3598287 -4.7038727 -0.57356155 -1.4008546 2.4963002 0.54168373 -0.54837906 -2.7404537 -1.6786361 -5.430105 -3.1728976 -0.67296463 4.00922 1.3723571 4.0202756 0.9279555 0.141853 1.483904 3.0891013 0.43584782 -0.36751652 1.6060468 -0.9434147 -1.2335477 -2.032294 -0.69781256 -0.8658836 1.1455626 3.6208537 -2.2464383 0.1372052 5.729119 5.492117 0.19086494 -0.7612542 -0.19583641 3.6849928 -5.4020786 -3.600206 1.5123664 -2.7597044 -4.0191793 4.5695267 3.3319945 5.0805187 0.7226534 -2.9989011 -0.6708228 6.537848 1.9979327 -0.25447163 1.9118502 0.41849342 5.501666 -2.8527098 -0.83896095 -1.0116773 -0.007134851 1.0860424 -3.4226499 4.3857293 0.6642076 0.83895636 -1.5995252 -0.5744488 -0.2267696 -2.300232 -5.55371 -0.6356076 4.9133677 -0.65389013 0.6134009 -1.031344 -1.2619923 6.302432 -2.7448428 -3.9035895 -5.961088 -0.8634016 3.891807 -0.38629082 2.7587519 0.8438661 2.8713398 4.905131 2.5422864 -1.0772682 -5.4887156 -1.255267 3.7729561 -5.857856 8.338075 2.8768175 0.9898783 4.6942654 7.134059 -4.351709 -3.7043424 4.201775 6.208036 0.077143766 2.554546 1.7877132 5.937929 3.7564142 -1.7594398 -3.607008 -1.3040229 4.64445 5.4491215 -2.1497998 -1.8085239 3.5500696 -3.6301596 -1.27243 -0.24493933 -0.24564499 -9.197916 0.2965563 0.6786761 -2.7559564 6.750232 2.261176 3.9775455 -4.6349263 -3.4979372 1.6791862 -5.8792753 -3.601099 1.7243006 -2.5338707 5.8858027 4.7148156 -4.119726 -3.2892785 -3.1721501 4.7367296 2.8296611 -0.66677415 -0.85126716 -3.7163904 3.0210173 7.324427 -2.5172606 -1.9199184 -0.0716221 0.29956153 -2.7963312 -2.9449608 4.060479 -2.5123978 -1.0609287 3.2749915 5.4508853 1.1630088 4.4584703 4.8881574 2.0038826 -1.6576877 -2.0192616 2.0694358 3.26923 2.8207066 0.6144468 -0.0849807 -1.62091 -3.8545778 2.7352304 5.587673 -0.42264703 0.7314884 1.9737173 -1.9237128 0.64956063 1.3064082 2.7979128 0.648457 2.024118 -1.5862324 4.265715 2.2335162 0.059461683 -0.8525251 -1.2088884 -0.394748 2.287478 -5.4803557 -3.2793221 0.5612454 -7.851385 -1.9959044 -0.43421465 -2.417313 -3.4371326 0.40227324 0.40622148 1.7617004 -0.8724964 -1.5177758 1.8333024 0.6968174 5.1764646 -1.1940801 1.9807634 -1.1769658 0.51222235 -0.5865496 -0.6268014 0.9409986 -0.9402614 -3.214825 0.8014469 -0.34393528 -0.36684966 0.17215125 7.138311 1.082527 -4.179947 2.579638 -1.9964707 3.516347 3.5036454 -2.6143396 -0.8524593 -1.4829892 -0.34384084 -3.8589559 -4.8204756 1.1055853 -0.89673096 1.6784811 1.3298557 1.511997 3.928405 0.5510614 -0.7543024 -2.8617814 -0.80911064 2.1196797 2.4946716 -2.2687314 1.7292421 0.8032755 -0.07341546 -4.440312 -6.012102 -1.6330152 -1.4548119 1.7320262 5.1623716 -2.7082748 -1.9687212 1.020043 5.184747 -1.2777504 2.1397138 -2.4867666 5.251482 -2.3373363 -0.6776865 -4.431853 3.1125405 -0.63511276 -1.4498538 2.7403538	3-acetamino-6-isobutyl-2,5-dioxopiperazine is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine substituted by an (aminocarbonyl)methyl group at position 3 and an isobutyl group at position 6. It is isolated from the fungus Cordyceps sinensis and exhibits significant cytotoxicity against L-929, A375 and HeLa cell lines. It has a role as a metabolite and an antineoplastic agent.
53239764	7.6685963 7.577995 2.6047297 -4.57615 -7.1663756 -12.518827 -3.841357 -2.0018702 10.191725 12.675781 11.949107 -11.315503 -9.119627 17.760118 6.9820576 -0.90283525 19.973282 -7.4326615 -18.89524 10.443727 -7.299974 -23.250673 -15.381633 -0.17045945 -14.9602585 6.5367804 0.23726773 20.443546 0.3570205 -11.905664 3.3729417 1.8089778 -2.0698438 11.493104 22.036152 -0.63823617 -3.783025 10.647403 -6.281565 0.80056137 -13.639529 7.2288704 20.062227 -4.2974124 -4.1513433 -0.37363085 0.5232458 1.6650816 -4.268781 13.195212 11.09783 -11.012822 10.76382 0.64558923 9.19291 14.416305 -2.0795314 15.869453 -3.6133866 -1.1971799 13.032271 -12.7737055 -4.7687416 20.43343 -9.145662 -6.2181215 4.8027782 6.493469 1.2763689 -9.165234 -8.802573 2.6077893 -15.058962 -1.5220519 6.6158495 -8.619067 -6.8016768 18.340862 4.5969987 7.221911 -7.3594337 -5.9120455 -4.0089097 11.623277 5.674339 -6.8279176 7.190615 -5.452881 15.752465 -4.4284916 6.3314924 -2.4771564 -7.023845 4.4902105 -1.5779831 5.8290796 3.5583363 7.8349233 -8.83963 -6.6066737 5.71657 -15.84732 -12.243272 2.868305 10.591177 10.58287 -10.052056 -13.511001 -3.921755 13.394482 -14.994103 11.277026 6.811731 -2.8416247 16.543966 -11.189369 -1.3695704 -1.7451631 12.417479 15.172926 9.620901 6.755293 -9.090816 -4.7417874 15.029796 -23.476223 17.305452 6.75686 -9.9704485 13.147476 0.31195068 2.6149752 -17.154388 8.20081 20.894434 9.737018 7.6702504 1.7584045 20.62344 15.646826 -12.156737 0.6006682 4.1252766 7.454704 11.512591 -13.868182 -13.432025 12.260691 -9.596749 0.12408543 -4.045971 -1.1701705 -11.869322 4.0565014 8.48024 1.2104917 13.039251 9.906461 18.164732 -8.157778 -13.17486 4.1778574 -9.841789 -4.334318 -14.407352 -0.065845475 24.589869 5.942537 -13.751835 -5.221277 7.628313 12.988198 2.5574894 0.53887784 -4.978947 -3.5611084 1.6585133 13.702689 -3.1620433 2.159678 -11.405267 7.2122545 -14.986915 -1.0612506 7.52014 -1.9582167 -8.029654 -0.49916434 3.514736 1.3478578 14.125428 9.527786 5.97025 -5.408608 6.7491813 3.5799663 11.185824 -1.7207144 2.819013 4.553393 4.6977606 4.1646023 9.699524 18.356022 6.110507 5.6485515 8.813574 0.45232478 4.9647427 12.183305 1.3069223 -2.1263452 -14.259469 -11.502425 2.9130738 4.3133826 -0.7081335 -3.1726804 3.6428604 1.9331788 6.8752203 -8.762654 -7.4190073 3.288636 -0.6725017 -17.881912 -7.08776 5.303481 4.711279 11.296727 -1.824376 3.4186184 6.010452 -5.087113 2.2825367 4.4405456 9.867493 -1.1417856 -8.896748 -16.937094 -8.122611 0.65088487 -8.767768 2.6309745 -4.7814097 -2.1899025 -1.0855612 7.145824 -6.7096972 -9.222042 2.5783312 3.0405674 -7.902188 3.3640842 4.6600137 16.364456 6.803086 -12.509147 1.7230389 1.8215245 -15.007828 0.67065203 -6.365532 0.029015318 -3.9363265 -8.632833 7.372828 0.9348416 11.388945 -5.816125 1.66046 -0.5175916 -3.5638256 16.170307 15.207799 5.382648 -2.8495357 0.45762795 -1.5752254 -5.5050573 -13.3308325 -5.816504 0.26208028 -0.48868677 2.9461255 -11.029045 -18.43321 -1.3606478 17.945702 8.000975 11.339609 -4.8024526 25.28278 6.0889425 -6.163987 -23.982462 0.5662483 -6.8185854 8.110388 10.1423025	Soyasapogenol B 3-O-beta-glucuronate is a monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol B 3-O-beta-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasapogenol B 3-O-beta-glucuronide.
24180719	-2.267601 5.597493 -4.115649 -2.5026803 5.2341366 -7.921805 -10.273273 4.819065 -2.2228518 0.30190906 7.012398 -7.3948917 0.23033944 8.919207 2.8402045 -3.172043 3.677562 0.6702757 -14.312922 7.0662823 -9.658407 -4.612566 0.8468679 -8.410844 -0.56736493 -1.4835323 1.4294595 6.022994 -3.1138022 -4.1626034 -2.468077 -1.8173683 4.5123863 7.7840204 -0.04081969 6.9024315 6.3208785 5.96538 -0.13011663 -0.8016653 -3.2672575 -1.0020821 0.86978596 -5.150504 -5.010834 -2.4077804 8.039626 -5.549695 -0.22547975 5.0408278 6.0081096 3.7157304 6.77984 5.9667172 -2.9790459 -0.14485092 -2.672487 -6.396375 -6.1622567 -3.3715641 0.5895784 0.8091377 0.7737495 1.5291281 -3.4352884 2.9133632 0.53548425 1.91736 0.77500975 4.016911 1.0954437 2.1821532 -2.7999635 -1.6766608 -4.9698563 -1.4189663 -4.1742725 6.889356 12.343399 10.82399 4.3437185 -4.0497937 -0.12414317 3.4738617 -1.0282351 -2.2297275 -0.1726689 1.0911667 10.613218 -1.7499484 -5.3229346 -5.848588 -1.0273235 1.5374786 -0.16057208 3.0725586 3.7261522 -1.7535048 -7.8688154 3.461176 -1.5344504 -3.1971045 -7.7006407 -2.0556958 2.139452 1.5885795 1.8828168 -2.9957614 -0.32007948 4.5560265 -6.3208556 -3.2696724 -3.3759751 -4.1217566 4.470253 -4.9971046 4.127722 5.129427 0.63680595 10.381604 7.9369836 -5.9488797 -8.666839 -3.7970986 8.165533 -5.973868 11.834591 4.1443577 0.9711143 4.7979546 11.048026 -2.962748 -11.765805 7.3699493 11.816269 3.8602772 -0.3016556 -8.219902 5.3367867 10.15465 -3.5947976 -1.1286266 -0.12404554 5.0244913 10.867782 -10.831348 -5.117721 4.8883514 -8.633725 1.7845652 7.789412 -3.646985 -10.165488 1.3895395 -1.5891482 -2.9384274 9.494454 0.8929867 1.6162298 -7.9496355 -1.7323077 -0.6504593 -7.2570195 -2.0389266 5.9075837 -8.708517 10.725563 2.5785584 -5.3327937 -2.6353917 -1.3804872 -1.6233331 11.191152 -3.2864037 5.452182 -3.8362818 6.2485723 0.49965805 -3.7877936 -1.5279412 10.122538 1.803803 -3.2968113 -2.7343059 9.242624 0.009292692 -9.054912 4.9441466 0.38828695 1.4510025 13.475447 1.9483517 -0.79904383 -2.4598203 -5.077921 -4.575123 3.5905979 -2.29539 -2.3030767 -1.5365366 2.318168 -11.087567 3.8761625 3.4450023 -2.5189862 4.9569845 -0.89319503 -1.5327989 8.323454 5.9709654 -5.603355 9.988261 4.5691686 3.5665925 10.551081 2.594685 -4.22946 1.6442076 -6.477472 -2.3490586 2.1557755 -8.019374 -10.496433 -2.551813 -8.855797 -1.3775926 5.6390386 -4.6937437 5.3730845 -3.7732902 0.669049 12.453693 1.8024628 -3.9361863 -0.7891751 3.192744 1.1705277 2.653939 1.0049247 1.6126033 2.770509 -6.1333013 -4.6762056 3.4329827 -0.24468714 -2.1311421 9.449487 2.7241204 -6.6469693 1.732389 3.5349743 6.776113 7.1086817 -1.6825595 -10.688604 -1.3913112 5.629471 -7.063152 4.5550985 -8.271421 -0.41993374 -3.423062 -4.3301387 4.5458817 -7.3582315 -2.3174832 -0.23658076 1.8105775 2.123303 3.69761 5.819235 -2.5610514 3.543948 11.502765 13.069749 -7.2140627 3.164982 4.712129 1.0968953 -2.1647134 -8.877695 -5.6803255 -5.6498904 7.7921157 6.602816 -3.9635577 4.8478475 -2.112796 4.3699694 -2.829016 6.7893763 1.1621091 7.7545795 -4.8119674 2.8561866 -6.0279202 1.638245 4.9158893 2.0740733 4.837456	PLX-4720 is a pyrrolopyridine that is vemurafenib in which the p-chlorophenyl group has been replaced by chlorine. It is a potent and selective inhibitor of the Raf kinase B-Raf(V600E). It has a role as a B-Raf inhibitor and an antineoplastic agent. It is a pyrrolopyridine, a sulfonamide, a difluorobenzene, an organochlorine compound and an aromatic ketone.
18998026	0.4349333 1.2390056 0.23754075 -1.8747308 -0.90442955 -3.226825 -0.72246516 1.386829 -0.6651717 0.8425775 0.990436 -2.5350018 -0.43397567 -0.6126556 -1.6871629 -0.80095017 -1.1365712 -0.9071959 -2.3554356 0.8208488 -2.9347067 -2.6110573 -2.2428796 -2.3511653 -0.93201125 0.80050266 0.50922555 1.7609658 -0.5453149 -1.9211074 -0.06758846 -2.5741267 -0.31682634 1.8286958 2.1067178 0.4352433 -1.225963 1.6856675 -0.47681803 2.6197076 -0.92600393 -0.9595887 0.05896262 -0.24061802 -2.0756118 -0.15652837 -0.17574124 0.9926067 -0.64598083 2.2385879 2.0845487 -0.052877143 0.5154522 1.2085122 0.75631034 -0.16781744 1.6468838 -0.42802507 -0.5489186 -1.0244014 -0.89333093 -1.117252 1.4689406 1.60967 -1.0998148 1.211783 1.7874913 0.9633174 0.1340927 0.3483358 0.6146189 2.168099 -2.49122 -1.0770556 -2.003353 -0.89531034 -1.5039048 0.8758609 -0.24687096 2.1492329 -1.9552534 -0.84921837 -1.1240175 1.3225908 1.0720847 -1.9998678 -0.42081788 1.7472911 1.990923 0.41531563 -1.0270861 0.29047024 -1.4875019 0.71883357 -1.6946895 1.2058979 -0.00033217669 -0.02570431 -1.1534592 0.637059 1.1949465 -0.3491753 -1.0167217 -0.5952262 -0.9183267 -0.740367 -0.36463332 -0.764849 -0.41520956 1.0009569 -0.9728749 -1.5201244 -1.3853047 0.40285644 1.9412677 -0.94644105 1.2033312 0.3026091 1.2162037 1.5269455 1.426452 -0.04850378 -1.9764801 -0.27377084 -0.33445945 -1.6186849 3.0997787 2.5650692 -0.10987526 -0.32082024 3.0248022 -0.38227192 -1.5809215 1.5576001 1.4649734 0.49100646 -0.3020668 0.4512697 3.501144 -0.045578867 -0.5139334 0.051313594 -0.34085995 1.6332153 2.3682172 -2.6561441 -0.8012961 2.1817727 -1.1018927 0.43348655 -0.05308795 0.42771304 -1.9641771 0.17123815 0.314073 0.046580955 2.6811175 1.0551118 1.2255733 -0.33646423 -1.9730659 0.40959305 -0.21352136 -2.9015536 -0.061653856 -2.327938 2.557518 1.3667972 -1.345124 0.55411386 -0.47652322 1.8514352 0.34363863 0.22979008 -0.15728386 -1.589156 2.1476088 2.1373491 -1.9241229 -3.9666154 1.9568688 0.044256814 -1.6386137 0.15099244 1.4314417 0.4604589 -0.8040031 0.29955298 1.1743565 2.0872712 2.5635252 2.8678086 0.19198516 -0.7912135 -1.8024769 0.10428126 0.8288289 1.3068447 0.30707514 -0.7155942 -2.1050649 -0.46073648 1.2089176 2.145431 -0.38211352 -0.6565779 1.2125121 0.49288398 1.0365565 1.2240757 -0.64122736 -0.9927846 -0.71201235 -0.42691112 0.41491452 0.90012646 -1.4467373 -0.8912129 0.45098698 0.5120886 -0.051231958 0.18193015 -1.4081228 1.1486104 -3.4169512 -0.75829065 -1.2060525 0.14704652 -1.8748329 1.1841182 0.2759865 1.8175018 -1.6745939 -0.5248447 1.5056773 0.3467156 2.1198006 -0.5152208 -0.13618284 -0.04884903 0.44295585 0.98629946 0.09292455 -0.02511929 1.2179765 -1.2610952 -0.47345543 0.45122644 -0.9988005 -0.3645804 1.8678061 0.90920335 -0.6528476 1.0915318 -0.5340308 -0.05939264 0.8668742 -2.2558534 0.77873135 0.31469724 1.0753624 -0.8656139 0.38907075 -0.12157656 0.96911687 0.97717893 1.0717984 0.52296025 1.551486 -0.72671705 -0.51076263 -0.028468683 1.3426316 1.6796324 2.4403853 0.011456454 1.3879988 -0.62765616 -0.9660382 -0.5803683 -1.4804734 -1.0361156 -0.83680785 -0.23995109 2.321569 -0.64683425 0.13404632 0.09605433 0.8191923 -0.31563774 3.798443 0.5665822 1.8190501 -2.095097 -0.8898169 -3.0360456 -0.9498435 -0.37067837 1.0967802 1.0405313	3-aminoisobutyrate is a beta-amino acid anion that is the conjugate base of 3-aminoisobutyric acid, arising from deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of a 3-aminoisobutyric acid and a 3-aminoisobutanoic acid zwitterion.
71627286	7.192405 11.975953 5.4258394 -12.572118 1.4221323 -10.5379925 -6.9281673 10.630229 -8.56072 8.702943 14.29644 -11.943996 4.1196795 -4.076466 -2.0720057 -8.759728 1.249157 11.767523 -17.867716 -0.11079068 -8.952176 -5.6899633 -0.38295794 -20.581951 -7.638633 11.36696 0.63929856 17.302948 -11.490814 -11.292581 0.34021002 -9.31422 -3.5525587 9.986557 16.457327 10.774442 -6.0706096 23.131413 -3.1757832 11.096965 -4.263292 -14.33551 -2.575318 -7.3632526 -18.079277 2.5865457 -1.8936265 5.392332 -3.6762886 8.648834 16.18845 6.3436174 12.347759 10.221425 9.523755 -13.455527 1.1965137 -3.0011647 -2.0479283 -6.8780017 -1.4077642 -18.5053 0.8835028 22.432528 9.922845 2.5941887 1.3844571 -3.312467 10.656679 -5.8098454 1.1613662 -0.92478335 -10.931143 9.215034 -4.416304 2.2451339 -6.309549 12.086218 4.8996897 3.701573 -10.781817 -3.232388 0.49257803 11.7104025 2.7631452 -0.2507409 7.020825 7.03371 22.095663 -12.3154545 4.170434 9.702838 12.295251 -3.4410226 -2.1816947 -1.3866013 6.8286057 -1.0690312 11.118839 10.77206 10.615015 7.7414966 -9.853985 -2.2585146 -17.818058 7.3876114 2.8502867 -1.2139304 8.014692 16.752232 -9.352146 6.234966 -16.394535 -3.2095795 2.8502285 2.5700655 -6.4863696 5.7484117 12.247793 15.2736845 23.421764 3.9480288 -10.007416 -0.73537904 9.979552 -30.036886 15.707862 22.598186 1.1780297 15.494207 20.302666 -11.921567 -8.547026 8.58393 15.22683 -4.4189844 9.007189 4.6676273 24.283838 3.3176312 -10.158558 1.2074631 -0.28743643 8.668441 19.880161 -28.722906 -6.696099 20.888039 -16.166353 1.7743667 4.7284408 0.72740066 -15.6695175 2.9173791 -7.039661 6.840033 9.935604 19.912586 27.940138 -3.4325936 -20.501308 6.4908648 -10.2577505 -13.190595 14.085499 -0.5500045 10.693572 16.88969 -12.333483 13.16361 9.433481 16.387327 -1.8915895 2.3876464 -4.7138352 -1.5723119 25.246822 8.911515 -16.354673 -19.974625 1.63537 3.764392 -8.842433 1.5208771 11.603462 7.308942 -3.4744742 1.0545834 9.49678 14.374025 2.998352 25.48471 -2.3127089 -1.664158 -1.1585764 2.518365 6.183194 11.029352 6.503744 3.5531101 -13.463361 -1.281696 7.6184773 7.353851 4.661632 -10.246361 1.9040163 0.24997751 3.2996156 3.523022 -9.114415 -0.8419807 8.825429 -16.622782 0.42705518 -3.380696 -8.196509 -4.3762264 19.219208 -5.004033 -7.29395 11.952377 -11.213291 9.883264 -32.05416 3.6126568 -9.54623 0.37332 -11.200987 10.604642 3.2668946 5.867275 -8.030985 -9.9174795 3.2986476 0.97765094 22.806248 -3.1552532 -9.082025 -2.1567407 -1.352215 -3.4724386 5.5922456 -6.1578493 6.351196 6.1920304 2.4225597 -2.1653385 -5.5673404 15.924159 11.91826 -2.1131437 -1.7812053 1.4639144 4.3407884 -5.3018465 12.458082 -13.89189 -11.473931 -7.594524 5.26598 -9.784941 -1.1532991 -8.102629 11.289544 -0.3427018 1.3491569 -9.642726 13.76691 -7.1024365 -8.763704 -4.9652233 4.761661 2.9584358 3.4409883 22.967596 -5.5530005 -9.6650715 13.178297 -6.292192 -7.690477 -0.4022412 -8.2358885 -3.4786868 15.666882 8.078891 3.9744139 -7.1981125 11.282264 10.445432 15.616299 5.0973983 11.098688 -2.3187637 8.687427 -10.015809 7.1386075 1.5279741 6.347914 9.5643635	1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate.
35023007	3.234685 9.619857 1.6055181 -6.218756 0.16156325 -7.492566 -4.8487477 3.710785 -4.5945134 7.6179023 6.285202 -6.0701 -0.3682606 2.9627643 1.7453653 -1.2135153 5.3834386 1.6258929 -14.246495 5.745251 -6.239089 -9.267994 -3.9185717 -11.156849 -6.23327 8.394907 5.459515 11.818153 -3.0996015 -6.8439035 0.24039237 -5.506963 -1.778129 8.174978 13.648113 5.5297174 -1.9416838 10.411059 -3.817486 4.0174828 -3.91383 -5.9806933 1.9023719 0.3962509 -9.176741 1.1427125 -0.27086732 3.6682267 -1.459475 8.743739 6.776627 1.6747242 7.812646 3.2010477 4.8072877 -4.2595215 1.0828663 3.2268043 0.23666883 -4.9011717 1.3140653 -8.214245 2.4833078 11.135255 1.5026807 -2.8277209 2.2262933 0.5434555 1.9746305 -7.8511467 1.587158 2.3852897 -7.3075614 3.2295256 0.047595948 0.053520456 -5.8579073 8.849401 2.7881644 1.1894255 -6.98959 -3.496185 1.3846948 7.3722377 3.12613 -3.1228921 1.7608556 -0.046381008 11.303324 -6.5265183 2.442614 2.9899375 5.881244 -0.4623486 -1.1522628 0.8600441 0.12555362 -0.050936706 0.8108391 0.70985717 5.2547903 1.780494 -7.1824355 -2.4327908 -0.22198047 5.2307434 -3.1941555 2.1600363 2.2377884 9.092633 -8.698048 -0.32684338 -6.5194845 -3.0437593 4.2081876 -3.6674519 -5.048279 6.9481883 5.526449 8.879295 10.590478 2.2432861 -4.040535 0.08760894 6.733145 -16.101507 9.917592 10.625548 -7.212463 8.905951 9.240515 -2.7980225 -7.5615163 5.0006466 10.665434 -2.5497038 3.3434215 1.0846491 13.875822 5.1425056 -3.2748926 0.6653647 2.434139 7.257388 10.27366 -11.835577 -5.16595 10.788406 -9.654754 2.0208676 2.7464628 -0.42450833 -9.566296 3.3119903 -3.188009 1.3717285 7.811621 9.721153 14.965724 -5.407437 -14.317253 2.5925462 -4.347931 -5.966245 5.170905 -0.8783708 9.525372 8.847601 -7.4554796 4.1354036 0.73320836 9.321869 0.5501475 1.1845001 -1.8157405 0.24410579 12.376061 7.975744 -8.125915 -6.4017725 0.6629034 1.198577 -9.001429 2.3786647 6.9468293 2.5563562 -1.0010735 -4.241332 4.232874 6.1249404 4.870944 11.56663 -0.02262368 -1.532054 1.0098062 6.8120084 5.068786 4.871554 4.887799 2.5604784 0.41735137 -0.5870354 4.5460844 4.5153956 3.5339754 -3.9709134 0.21641374 -3.531538 1.945618 1.0072745 0.8489058 1.7271638 2.9666643 -8.617997 1.5781049 1.0653049 -2.9430566 -4.506307 4.2141647 -5.178715 -1.058302 4.8847184 -4.0206685 6.644382 -13.072542 -0.23036134 -8.403281 2.9873722 -3.1173396 3.8515482 3.4052103 0.006234008 -1.7775897 -3.157495 1.2775675 -0.66839176 10.117213 -1.0183258 -6.2025814 -5.2459307 -2.1133566 -2.032086 1.2866484 -2.5433753 5.222391 3.1374853 -1.6846418 -2.3438635 -4.348277 5.353413 9.723175 1.4583875 -1.8675197 4.107655 3.69595 -3.3382616 9.602887 -6.192006 -8.521587 -2.687056 1.013202 -6.1671357 -3.6361952 -3.1357617 3.492677 1.3411709 7.7653623 -2.8351614 9.666012 -2.9897597 -4.1033316 -0.4230443 0.6736424 0.39627367 5.4261246 10.003002 -1.7563044 -3.5906363 5.218242 -3.7500753 -5.6813126 1.8578277 -0.99000335 0.37670243 8.376328 -0.045071065 -2.667977 -2.6118307 8.81169 4.8669043 4.7678084 -1.8354936 9.994411 -1.189201 1.496575 -9.410751 4.1479144 0.2719302 4.598762 4.103758	11beta-prostaglandin F2alpha ethanolamide is an N-acylethanolamine resulting from the formal condensation of the carboxy group 11-epi-prostaglandin F2alpha with the amino group of ethanolamine. It is a N-acylethanolamine and a monocarboxylic acid amide. It derives from an 11-epi-prostaglandin F2alpha.
7067784	6.9184628 5.5399065 -1.4681761 -2.8340216 -8.139168 -3.5435472 -5.3645997 -1.6396033 4.0823417 11.133479 13.920548 -11.110892 -4.2184267 16.338003 5.417794 -0.40253055 18.046606 -3.3123746 -11.366963 5.763685 -4.81974 -17.479578 -10.324272 2.4321516 -10.850603 4.535063 -0.90593714 19.0035 -0.4836269 -11.310784 2.2700844 1.1788037 -2.9961634 8.509731 13.881878 0.45541447 -2.07017 6.355598 -6.7308793 0.95613265 -8.66995 6.0581827 20.863821 -6.2525444 -3.6439686 -0.83749187 0.8983621 -1.2966956 -3.83096 4.2403955 9.092078 -8.860757 5.2694693 1.8221838 2.1855273 13.529728 0.14351676 10.237746 -2.0352263 -0.7303289 10.936873 -9.295345 -5.473495 16.961994 -6.020806 -5.7240024 4.5143223 6.226844 2.2580633 -6.297006 -7.453689 -0.26523593 -12.066584 -3.116533 6.7643204 -5.752552 1.1328725 14.273751 5.3045354 6.661958 -3.8234928 -3.8105743 -1.4593714 10.212015 3.66314 -6.251939 3.2435143 -6.671442 13.268457 -3.5641677 6.62545 -1.6956325 -5.4928975 2.9486601 -1.6396269 8.78587 0.35732502 5.4226236 -9.853141 -5.4746757 1.5104108 -14.871533 -7.567909 1.8907114 6.85194 8.05145 -8.617226 -13.6511 -4.8937216 12.067213 -11.729372 7.4240227 3.3174977 -2.196406 10.55572 -6.057368 0.3079801 -4.579434 7.2141414 11.159968 4.6086483 5.095016 -5.2745724 -3.6934414 12.85917 -14.096823 11.456134 3.685436 -3.5398028 10.101716 1.0792838 2.3447757 -13.483176 1.4551715 11.387096 7.7807713 5.019053 3.5307083 14.012104 10.187832 -7.8054976 -0.4537738 1.2905152 6.4242854 2.0732148 -9.662203 -9.906266 5.4787583 -3.285075 -2.0227156 -7.9691787 -3.136445 -10.069967 3.172135 8.066575 -1.954677 5.875661 5.795443 9.642049 -5.763957 -4.4409795 4.0935073 -7.2682843 -3.8735127 -15.6971855 0.18687251 12.710114 3.0921068 -9.858718 -5.598891 3.3352969 8.58346 -0.10547055 1.3170356 -3.255633 -4.981453 -1.9470491 9.077973 -1.8391347 3.3558521 -6.494545 5.621702 -11.702302 -0.49481183 6.6121902 -0.06216653 -10.722015 5.09079 3.378755 1.8493962 11.163576 6.8440847 6.1088223 -9.458493 5.849196 0.7777138 11.360454 -2.79515 2.232267 3.2244601 1.7263557 4.026136 5.86961 11.861054 4.284395 6.079493 10.096457 -1.7351432 5.062992 7.225102 1.1091967 -0.23883946 -8.640055 -9.438912 5.618769 0.19471112 -0.59595275 -3.4970653 1.7626296 5.420304 8.017067 -7.511794 -8.303023 -1.0576743 -0.45836455 -13.025815 -1.6934379 3.154751 1.8607014 8.100276 -1.3000557 3.2914214 4.881616 -6.9271173 3.0658157 4.6145434 5.1130824 -1.9692063 -4.168832 -15.582473 -6.290088 1.52368 -9.122889 3.4706497 -9.37359 -4.7117248 -0.578291 10.197917 -6.01622 -7.8153405 3.1046238 2.0228105 -4.655328 1.7609984 0.31576777 11.884711 6.717821 -4.152822 4.1646743 -1.8183714 -10.568957 1.8716016 -8.325859 1.1713865 -5.5735574 -6.939802 4.04213 -0.946541 6.868633 -5.0649295 1.5827656 -0.6801441 -4.486943 15.94464 9.306346 -1.4729344 -2.8041375 4.3143983 -3.5403202 -8.428889 -15.307689 -4.3143063 -0.82508814 1.1009722 -0.42236716 -6.55511 -15.336339 1.2513524 12.496141 5.8178577 8.321729 -2.218862 17.947721 6.117617 -6.8959823 -16.585041 2.349231 -4.592572 3.5488935 9.193503	3alpha-hydroxyglycyrrhetinate is the conjugate base of 3alpha-hydroxyglycyrrhetinic acid; major species at pH 7.3. It is a conjugate base of a 3alpha-hydroxyglycyrrhetinic acid.
25200570	1.8024454 4.2820735 2.1104028 -2.6883943 1.3935789 -4.0073304 -3.318099 4.474363 0.26822466 3.3554518 5.0657916 -3.3044403 -0.69956386 2.5752027 1.4870209 -3.288661 0.4024411 0.6422217 -5.0531425 1.7765218 -4.89036 -4.1988163 -4.8660817 -3.1129975 -2.8914547 1.761589 -0.35458204 3.6826968 -3.0074818 -2.510769 -1.0552042 -1.6392305 0.98092175 1.3334981 3.024635 2.1992376 1.4360853 3.6217651 -0.67131597 -0.3611925 -2.7393184 -1.2183948 -0.020350963 -3.3689811 -1.3544939 0.014034808 4.8128705 -2.2252922 -1.8043451 1.6647167 6.1706076 -1.4008725 4.4838133 2.3106413 2.665949 -1.8870595 -0.8159601 -3.3987079 -3.7289722 -0.86440945 0.17815556 -2.9708745 0.090700954 2.3370056 1.1989919 1.4967151 0.65582895 -0.6381399 2.629958 0.109368265 -0.3625702 1.3743366 -2.4591901 0.48983502 -2.191828 -0.024647132 -4.3966475 3.663785 1.4810277 2.5875404 -0.43696767 -3.0629194 0.7529828 -1.8844973 -0.33210978 0.31188375 4.301406 2.4814513 4.363872 -0.43909934 -1.9573644 -0.31677237 1.0548623 -1.6154324 -2.2637825 0.30018932 3.6201634 0.28482813 0.6986265 -0.025533251 1.6678895 -0.22233972 -3.2512987 -2.0784078 -0.48001367 -0.746286 2.1908321 -3.5595174 3.4319277 1.6417757 -3.4145079 -1.8552192 -2.431469 0.5456576 5.491171 -0.36664146 0.32319963 -3.0435128 2.4804864 2.6434922 5.8292155 -0.7985997 -6.810815 -0.45319423 2.7541027 -5.8676987 4.645331 4.181391 0.7035629 2.6091218 3.392468 0.8089312 -2.6233275 3.0428624 4.681635 1.8778355 3.1042335 -1.619369 4.6011353 2.8460763 -0.7940652 -0.18382384 -0.51065314 3.2299178 5.277482 -5.4012055 1.7371085 4.8673086 -4.852755 1.6338068 4.7223787 1.0688114 -6.2750297 -2.4559853 -0.33620912 1.9779563 4.650417 3.9459624 2.9899135 -2.4689133 -2.9367003 1.741004 -2.75161 -3.1084437 3.6203027 -3.201654 5.2066317 1.2975142 -4.2497663 0.87659854 2.1320095 2.4378793 3.344561 -2.077951 -0.3157398 -2.6758983 4.5697064 1.5399301 1.3769016 -1.5327318 1.2030276 0.4871129 -2.9479713 -2.413756 1.0844158 -0.84762394 0.33225626 0.87709755 1.3067585 0.9166929 2.570949 3.4405525 -0.38159978 0.6847329 -3.9990432 -0.56386006 1.1275275 0.25372088 -1.9407204 -0.5456346 -5.1914015 -3.5975833 2.4795058 4.470464 0.0979024 0.961579 -0.15282132 1.0309055 3.2339613 3.905444 -1.4707618 0.79335755 0.20550342 -1.6002288 -0.98376137 -0.12606911 -1.0650777 2.8232076 2.9086645 -0.3653751 -0.5753586 -3.3310928 -3.07278 0.67042875 -3.2122173 -2.1046405 2.8677926 -1.8625776 -1.2581817 -1.8126224 -0.7727757 4.547729 0.5139981 -0.7388474 -0.6866851 -1.014603 2.8800738 -0.67990303 1.3314536 0.7305591 2.3088791 -1.1260779 -1.6196393 -1.6786865 3.749179 -1.0754662 0.020158455 1.6559712 -0.5947217 0.8268992 1.5655174 1.3182248 1.6833646 -0.6976074 -1.0084552 0.34350345 0.78275543 -5.5640616 0.25420997 -2.7615058 1.1557183 -1.1306627 0.34646806 0.69526005 -0.064499035 -0.5672111 -1.4399587 0.11293955 1.1855905 1.8818624 -0.43392554 1.7593219 2.6213152 -0.17468263 7.003329 0.16958876 2.0368857 -2.550485 0.16234672 1.7774901 -0.30543345 -3.9057922 -4.708309 1.5692079 4.234748 -3.355346 1.4635093 -1.0955988 3.5061388 0.3857321 3.0713823 1.5071466 2.49722 -1.4296592 2.3333461 -2.4162428 -1.3193816 1.2081144 1.001841 3.497376	[5-(ammoniomethyl)-3-furyl]methyl phosphate(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl phosphate; major species at pH 7.3. It is a conjugate base of a [5-(aminomethyl)-3-furyl]methyl phosphate.
25243916	-1.2236086 9.209702 1.6656793 -5.049079 1.9406598 -13.388737 -5.4999423 5.6223903 5.7445054 6.884655 5.454329 -10.423581 -4.13962 10.269099 5.948305 -3.2265131 3.952386 -3.8152995 -20.30398 5.0509386 -6.965666 -8.630505 -12.387715 -6.380917 -8.016994 0.78470635 0.7050365 8.659222 0.4368469 -7.2825403 3.0497801 1.2408514 3.684176 3.990428 12.978477 2.1418755 -0.2102685 7.3181777 4.18869 -3.0056 -5.4219203 -0.19003281 -2.2008443 -1.5380286 -5.7354007 0.31905994 2.2857468 3.6429102 0.22846645 11.720971 7.662137 -2.8543496 7.732921 4.9245634 8.396149 -2.2269518 -1.7599767 0.55804116 -3.6993165 -5.232417 2.1222115 -5.450457 3.4595623 3.385168 -5.961519 0.5860566 2.0124652 1.562741 0.08301301 -0.44027817 0.7367191 2.0841618 -8.410722 1.9161214 -2.4147604 0.7458955 -8.892741 8.104082 2.1083946 1.0174732 -4.5341196 -4.7797613 0.026298286 5.4152303 2.067049 0.29735437 7.6741614 0.044738993 6.9482527 -6.12323 -1.805815 -3.004167 3.1726987 -0.70882404 -0.20751354 -2.0088463 4.6393685 1.7528224 -1.5126586 -1.4034517 2.6360655 0.043145634 -10.276144 -0.9547749 5.318026 0.78414303 1.9098289 2.1975417 2.5136614 6.9833407 -6.6008353 1.6841884 -2.1408436 -4.319832 9.918114 -7.238844 -2.003872 4.7746143 10.321629 10.153957 9.7927265 -0.6308161 -10.914111 0.12377513 7.112476 -11.545831 16.114552 6.8558693 -5.3946714 8.442406 2.5814934 2.4472327 -11.100617 11.533719 17.48637 2.7801554 2.1123157 -3.19593 15.627045 12.243952 -3.2216895 -1.9384042 4.765441 8.177805 13.226343 -10.620717 -6.597359 11.981234 -15.019865 1.8822927 7.665557 0.39178514 -14.880253 3.4418583 -0.7921381 0.5304828 12.85625 9.266252 13.728382 -6.6433706 -8.834899 -0.19756097 -9.888031 -5.6996746 3.6745265 -6.111885 19.107256 6.0333 -4.6027927 -1.2325367 2.7790072 1.6336293 8.927248 -5.2397747 0.8273464 -1.4080043 6.3939724 3.655715 -0.30135602 0.9347175 -3.090574 -0.64698595 -3.0636501 -2.1490028 7.695228 -2.7089481 0.006468758 -3.2724385 -0.9877034 -3.4297535 9.9926605 1.8058176 0.054582193 -0.5432804 -2.4952974 3.8129454 -1.1262605 -2.920189 1.644485 0.17089105 3.6494932 -3.0147932 5.35099 9.225972 1.109755 1.3679371 1.0517709 -5.07404 5.590066 5.776171 1.0981884 4.5558147 -0.74370885 3.0342116 0.17067328 7.2717705 2.330838 4.494658 2.4188914 -4.028575 0.29048762 -8.865192 -5.515361 3.609517 -6.682663 -3.9205477 -1.6350693 -2.4022467 4.3384547 -2.4872856 -2.6464057 3.4117174 -0.1901792 -1.0551178 -0.9979775 1.6749458 7.1195025 -0.6289336 -3.6020873 -4.5167923 -0.64336663 -4.9106855 -4.595401 -2.188166 5.0311 2.434544 1.1851907 -3.8012116 -2.9727528 -0.6104692 5.777024 4.22374 3.3302314 1.0744035 1.6635811 4.1327147 0.69284475 -12.846293 -5.1387157 -2.2734518 -6.3615637 -6.5044985 -0.8584435 4.387074 -1.3199203 -0.2124032 3.857707 4.265603 3.431046 0.27041253 -0.23846073 2.8735597 3.8481004 1.8552299 13.758265 4.7244835 2.7558775 -3.06161 2.530817 3.6512952 -1.5912197 -1.2820089 -0.65459156 -0.6209699 6.724339 -7.4095106 -3.4915555 -4.90303 7.258699 -0.44067538 5.2106376 0.3701293 10.548716 -2.1862063 1.7578847 -9.139318 0.19404802 1.6371045 2.1482 2.498992	9-(alpha-D-glucosyl)-trans-zeatin is an N-glycosylzeatin that is trans-zeatin having an alpha-D-glucopyranosyl residue attached at position N-9. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine.
102571781	5.200661 11.076045 1.4858388 -8.545256 -2.6216292 -9.627098 -6.6633277 5.473352 -8.739988 6.28361 9.778063 -9.191867 2.7496586 4.0008593 2.2478516 -6.0560923 4.560995 3.3708773 -16.560644 5.674959 -5.6475196 -7.927477 -3.4978576 -10.75745 -7.1268444 4.9609165 7.521573 11.150084 -6.4758544 -8.625421 -0.31069258 -3.5588548 -3.3696804 6.6633434 13.867567 8.37509 -0.80056834 6.3610744 -1.4433274 4.38717 -0.69127035 -5.075711 -0.08333014 0.3175393 -8.190221 5.2570934 -1.7382604 2.9763231 -3.0606184 3.3499236 6.7647943 5.653547 3.6624346 5.043722 0.7984421 -3.6550088 -1.3010654 2.4510517 2.7034166 -6.101012 0.37983525 -8.457156 1.5223266 8.953076 1.647621 0.6080405 3.9954922 -0.35221362 3.2356024 -7.181403 7.300271 1.1562932 -6.926074 2.117816 -3.9107816 1.1916877 -6.5253744 7.5967145 2.400228 5.4921255 -5.9213166 -0.6733527 1.3213174 9.281201 2.1582723 -3.6807137 -2.2965536 0.2440944 11.4911785 -3.1671462 3.2650523 1.273702 5.963966 -0.9805454 0.05655621 3.1296244 -2.1782079 -0.192341 -2.835784 3.5571518 5.8646345 1.1990359 -7.3137846 -4.605231 -3.484316 4.9986706 -4.5419884 5.443883 3.3511028 4.735659 -5.6325884 -1.1872671 -10.193371 -5.2463474 0.48974696 -2.4689739 -7.613129 7.849384 5.11483 11.570926 11.303192 1.4661144 -0.2850369 2.8085616 5.8542905 -13.809102 9.475671 11.023981 -5.441247 4.8580265 8.998646 -2.4356265 -5.095776 3.028362 8.889793 -6.9175115 0.66922134 0.19874871 15.16073 1.8328471 -3.5935464 1.1367472 4.2319465 6.6244783 10.037354 -15.240665 -5.452992 7.6106853 -6.2112517 -1.1642982 -0.37198278 -2.7044964 -9.717073 4.9266295 1.3222785 -1.6556281 1.5656514 10.085048 13.953094 -0.78207207 -10.586943 7.0033045 0.23322874 -5.9041166 8.183696 0.7310621 7.2301416 8.693119 -2.1664908 5.1247997 -1.3265274 12.396177 -1.0167866 1.2160486 -5.2699013 3.2781062 14.423267 6.1119184 -7.1644487 -8.710979 2.4434075 -0.26739067 -11.447479 -0.08768535 5.679803 4.598789 -4.6970234 -1.7298658 3.4963427 6.517755 5.456952 12.303256 1.135129 -4.157942 4.5974436 6.6441426 7.253518 2.7987368 6.018075 1.1002598 1.5163689 2.8239467 1.8767245 0.8332627 3.517136 -5.0643263 0.77338165 -5.3703213 5.7042656 -1.9805586 1.6787359 2.9008515 5.683523 -6.363739 3.336026 -2.7663896 -1.3786392 -4.540498 7.619925 -4.376576 -2.4522545 7.61366 -3.8201685 4.57766 -13.66369 2.937532 -7.798554 2.5020118 -3.4407208 7.550324 2.3958771 2.8565722 0.11065014 -2.7629604 3.67209 -5.5930567 4.328176 -3.4627213 -7.1258054 -8.971715 -4.537863 -3.1447287 1.151566 -5.972645 4.224974 6.840482 -4.676839 -1.4720069 -4.890872 7.1782823 8.099801 2.5527234 1.1680427 4.315815 1.6141288 -6.522233 9.209562 -1.8023678 -8.778052 -3.7998648 4.5304465 -7.696022 -2.5363307 -3.3922446 2.2658687 4.5866237 10.880688 -2.1278226 8.173568 -3.384406 -2.7923315 -2.6612866 -0.7690563 1.2583892 3.652524 12.516561 -1.2449461 1.5676708 5.147805 -3.3330374 -8.326727 6.0751624 -2.7951422 2.6927712 9.555989 3.1724775 -1.0357174 0.4780847 9.436645 7.2217627 6.399182 2.0428698 5.325742 -3.0120792 -0.6013739 -4.5411696 -0.34204292 2.6181622 6.0004873 3.6908894	20-hydroxylipoxin A4 is a member of the class of lipoxins that is lipoxin A4 carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a lipoxin, a long-chain fatty acid, an omega-hydroxy fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a lipoxin A4. It is a conjugate acid of a 20-hydroxylipoxin A4(1-).
49831947	-1.3782578 4.6546755 -0.43595156 -6.7114663 1.3583465 -10.039404 -6.049424 3.5545127 -4.630889 3.5958538 9.035831 -8.808648 4.0568314 7.713753 5.618274 -1.8047596 3.277938 2.7414103 -10.8186245 3.9823816 -4.4751196 -4.989411 0.5540169 -10.21075 0.5113633 -0.2757924 1.6023192 11.567841 -4.4051223 -4.196167 -0.6290826 -2.9532642 1.5081549 3.609854 3.9012525 5.066369 1.7719066 4.105804 0.59708273 0.47997147 -2.0442488 -0.23870072 1.4621586 -6.9062676 -3.478761 -1.7286943 6.4235206 -1.4312265 -0.38070014 7.052875 7.603637 2.1539233 2.512206 3.59824 -0.93353325 -1.8002573 -5.349006 -3.5257938 -1.9535595 -1.5198512 -3.4322681 -3.3654907 -0.4418852 4.680468 -0.06037554 1.9999058 0.72190946 -1.0914602 0.8544328 1.1284152 3.2386305 1.6698251 -3.3040757 3.303747 -3.7388337 -3.255641 -7.0615683 9.240929 7.3959684 7.0999246 -0.55415535 -3.1777322 0.26539308 0.8561306 0.50754863 -2.2648942 1.1225244 -1.7864285 10.792113 -4.3910117 -0.0633467 -5.0798006 2.033941 -0.01791713 0.49835142 -0.36532336 1.8215381 -0.06260678 -6.185858 0.82932305 2.3780208 -3.1370842 -7.59436 -3.3962986 1.637269 2.819247 -1.22225 -4.6177115 2.976443 2.1269739 -4.89456 -3.3170197 -6.9295173 -2.5250845 6.45866 -3.9319932 2.2793663 1.9369576 2.916214 8.4192915 5.010247 0.4971169 -3.8755167 -1.9670357 8.38628 -11.050644 6.085816 11.072076 -2.6600611 3.4253705 6.2266536 -0.081705436 -8.994978 0.2577752 8.761229 2.9960818 -2.444891 -3.2679133 8.430094 5.4632645 -4.149089 -0.23660395 0.086597584 4.831174 11.155426 -12.660153 -2.1478794 3.234225 -8.36894 1.5847291 7.222952 -4.176056 -13.891864 3.4499524 -2.5542796 2.1803687 4.484933 3.4648514 4.690134 -7.1228037 -5.3746223 1.2329232 -0.94594383 -6.087965 7.824353 -1.9867268 10.874165 6.167907 -4.630722 -1.8093219 0.9343902 4.825693 4.730633 1.0990593 0.6927375 -3.0457032 8.491805 1.4668691 -8.692151 -2.1967068 7.052762 -1.8403476 -9.9001255 -1.9796019 4.5929985 0.6165864 -7.0543356 1.8090183 -0.22849023 3.286134 7.472233 4.0548134 0.74522513 -1.8120368 -4.3336124 0.8243089 6.6724277 0.6377219 0.96636677 -0.4196264 -0.7350223 -7.5535426 2.9551735 3.2751276 0.74160266 -2.2522612 0.75479114 -2.4124222 7.3703837 2.4997437 -2.4690742 5.5872817 2.1459057 -3.6330588 2.9921653 0.7659111 -3.0723736 1.1113735 3.1735845 -4.255 0.9495101 -3.840403 -8.342962 0.33112746 -10.882274 1.6695926 2.6322691 -0.020134889 -1.6459711 -1.1265609 4.7141147 9.367195 0.3674423 -4.4899025 -1.6478167 0.15654048 0.977391 -0.02480103 -2.0667837 -3.1119447 -0.14107981 -2.776618 -1.8289713 -1.1074294 1.8190432 -1.0752144 0.58462006 -0.45326084 -4.4262896 4.79678 3.6056857 6.2636023 1.0248561 1.5202796 -2.966904 -1.6234387 5.1499968 -5.8701262 -1.3675957 -4.9456687 0.65592706 -5.8990417 -5.5599575 1.6997625 -4.9846272 1.1113704 0.79859126 1.0971298 3.6245348 2.3278298 0.4338442 -3.3331962 -0.14779168 9.264646 7.9445224 0.5358822 2.5877461 4.6930623 3.2612631 -0.91809076 -9.039851 -4.8014917 -4.5164747 5.4216094 6.6631446 -2.25529 4.257104 -2.6019914 7.158909 2.759717 3.114157 2.2453687 6.6965814 -2.334824 1.9356458 -7.200555 3.8107705 -1.6204607 2.515232 4.6720686	(+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene is a diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, an acetate ester and a member of catechols.
91853333	-1.1593974 5.895753 3.6875129 0.46778613 0.93235266 -15.63165 1.3207068 -0.6035774 9.769867 2.8135774 -1.1890693 -4.50756 -7.0985003 6.046139 3.5767946 -1.486318 3.8300624 -5.8731456 -18.688925 8.293314 -3.9128006 -11.30714 -8.18602 -4.053367 -7.47331 2.2868626 1.2948934 3.9864438 1.38675 -4.4464507 1.3000153 -0.6268061 2.8790653 6.561659 13.141347 0.07490082 -3.57712 7.136884 1.8706973 -0.061340384 -9.253104 2.457375 -1.2121489 1.377716 -2.2834508 0.6398238 -0.27584115 4.552631 -0.68964684 15.465731 4.950172 -1.9802952 7.0521383 0.0152523 11.074189 0.63596785 -2.9398205 6.5312047 -2.2994797 -1.2194037 3.0202856 -5.798463 0.38416344 4.1649475 -3.9408927 -0.65808725 2.523142 3.4736001 -1.4944353 -6.537246 1.1541282 3.7094626 -5.8660674 3.7598264 1.1680344 -4.37785 -11.304816 8.883671 -1.7398968 1.2929865 -5.502096 -5.754895 -3.4743772 1.5955082 3.0904622 -0.8247643 7.5504546 1.9944205 5.197513 -3.0855474 -0.571134 -1.0688121 -0.053636387 1.6020775 -0.4161209 -3.722245 6.777851 2.6648254 -0.09671653 -2.6315417 6.3700666 -0.22144993 -10.191578 -0.20393461 7.570672 3.4234333 0.44785953 2.3756254 1.8287592 2.4258883 -5.023184 4.490701 3.9659805 -2.3641062 10.944687 -7.186545 -3.6064327 3.0540159 8.079243 5.556984 7.4467235 1.879997 -9.456864 -3.051973 3.5705757 -14.394525 10.814915 5.845585 -9.449046 6.096166 -0.46923995 3.1323695 -7.721181 10.571445 16.50948 3.5547285 4.9488583 -1.8958023 10.522424 9.861678 -5.835608 0.6833385 3.4688773 2.595163 16.642847 -4.418091 -6.5372124 11.414303 -9.40674 1.9328929 7.8835244 2.574137 -7.2879677 2.4650826 -0.6475514 5.4213676 13.315371 6.9516616 14.02246 -3.5613475 -12.806967 1.3203499 -5.7889547 -0.95111793 4.386534 -1.8026897 21.509272 5.173764 -6.4437494 -0.028382793 6.045833 8.168315 6.102453 -2.4652133 -2.0810277 1.6589465 9.201034 8.243743 -1.7574252 0.09927672 -8.242127 1.5762069 -7.9140935 -0.35787368 1.3101085 -2.9557772 3.40028 -6.92693 1.6722039 -1.5757699 5.320943 4.027891 1.4959962 4.9243765 0.6769729 6.345865 0.92926466 1.1384029 1.423604 1.1683338 0.6912157 -0.8823481 4.036938 9.125875 4.1647325 -1.0070779 -2.4321995 -0.042648338 -0.24690866 6.0500636 2.218366 -1.3605573 -6.280802 -2.7987 -4.357179 6.2058644 -1.6210015 0.6898702 4.092567 -5.80476 -1.8569258 -1.9422694 -0.085596636 7.2279353 -2.6310039 -7.770133 -7.3898606 1.0184418 4.1127105 2.081549 0.91573966 1.6018461 2.7311423 2.2144625 -2.595312 0.3831883 9.119228 -0.084600136 -9.787178 -4.607957 -3.6267405 -2.6074858 -1.6417795 -0.5101658 7.0073094 2.0843587 0.8733401 -5.521774 -1.5062253 -1.5706134 2.2941613 2.8033726 -5.0501494 4.418139 5.974556 7.2091007 -0.21895409 -11.339064 -5.9309177 2.75986 -6.073222 -4.1901674 2.1726332 0.10149707 1.2777636 -3.3369732 6.0447617 2.7121565 6.072119 -0.4494243 0.39233512 1.2960901 0.3645777 0.023700505 11.384832 11.860168 -0.23107219 -5.1829367 5.2435904 4.723939 1.4091674 -3.0444508 0.9559758 -0.62079185 7.2307606 -6.554413 -4.5546103 -3.8879318 9.0273485 3.235818 2.3219564 -4.0859647 13.387605 -0.6111465 3.4827971 -10.152789 -1.2301517 -2.8914964 5.636189 3.3162076	Beta-D-Glcp-(1->5)-D-Xylf is a glycosylxylose consisting of a beta-D-glucopyranose residue and a D-xylopyranose residue joined in sequence by a (1->5) glycosidic bond. It derives from a beta-D-glucose and a D-xylofuranose.
129011091	7.963581 8.156054 1.0490023 -5.297843 -5.8722386 -15.031508 -3.379911 0.4712956 5.7175255 10.26347 6.149863 -8.33709 -5.8463573 9.932276 0.9406357 -1.8714956 10.0878 -5.9694643 -15.773062 10.6114855 -12.369348 -13.470429 -13.80841 -5.1399775 -13.6864 5.2363033 3.6772892 18.543093 -0.40168017 -8.44571 0.3153564 1.0733147 -0.7402429 10.679159 18.850513 -0.65650606 -3.1607625 8.65265 -4.0610733 3.9845085 -11.256128 2.06558 10.411522 0.84983987 -3.5027778 -1.3527356 3.1318579 0.26641417 -4.0946164 12.940598 9.650645 -5.155951 9.66725 -0.17230137 9.833598 6.655864 0.81948125 8.888403 -3.9245658 0.35328698 8.030537 -10.530658 -2.5468535 12.721234 -6.6566353 -1.2079924 4.736837 5.257022 4.4794555 -8.434102 -4.6598277 5.983425 -9.958792 -0.40170434 1.8414507 -9.550318 -10.035867 12.6945095 2.9423978 5.55426 -7.730202 -7.135957 -3.307334 8.564638 5.4068065 -9.398536 7.391902 -0.73227227 13.672154 -5.810538 3.875305 -1.6571229 -4.9701195 4.3501964 -5.108926 4.0521717 1.3666029 1.6216519 -3.6483872 -3.5863967 5.4010844 -10.273231 -14.178881 -0.09144434 7.168255 6.573193 -9.958256 -9.337126 -6.2839594 10.40299 -12.083398 4.7987146 7.043901 -0.13872279 12.653199 -9.774408 -0.8952568 1.2266513 10.721223 10.76096 9.265438 2.9199572 -8.6836195 -5.5211215 8.291148 -19.345299 16.868702 8.481234 -10.050066 9.912583 5.5156093 1.3318981 -14.325926 7.7307158 15.353703 4.252414 9.750443 2.5754914 15.871812 10.693377 -9.150618 0.96509594 2.9045348 7.892263 9.168878 -8.482303 -8.43572 12.581181 -8.434579 1.9131267 -0.7284472 0.2858278 -9.2325535 1.4586053 5.8008895 -0.097298406 13.310016 7.4047155 13.428241 -4.4817386 -17.36809 2.7174768 -9.428408 -5.8494506 -9.883676 -6.8949614 20.001095 5.316271 -9.473119 -1.7410252 1.0125823 7.109604 4.095921 1.531341 -3.5817838 -2.964413 4.6996765 14.181464 -3.3844287 -0.57828647 -4.3037367 8.512462 -10.7064905 0.9164293 5.7314277 -1.6484159 0.4317739 -4.266168 4.7342606 5.098369 11.606541 11.511447 5.8025537 -3.8230107 0.2165978 5.3351736 7.233956 2.714466 3.174798 3.5375912 2.450808 2.004225 9.47398 14.382511 6.6323905 5.58056 3.1056943 2.0429187 2.1520352 10.848241 -0.28620526 -4.386757 -9.874715 -7.5728784 1.305266 5.165175 -0.8794152 -6.8911495 0.35401228 -0.6424108 4.5402446 -7.1713166 -5.8232718 4.820277 -1.8938341 -11.438794 -7.4356756 2.0154328 -0.77595735 8.550874 -1.2190908 -0.0045071244 4.4552193 0.04965657 3.1578474 4.4161544 10.341503 0.04381171 -3.8491325 -8.887639 -6.1874022 -2.9566464 -4.8714023 1.3434029 -1.6306655 -0.39401028 -0.3874345 4.2678847 -4.8005433 -6.803833 6.559832 2.022235 -4.9384694 6.29017 2.2513747 12.679652 7.621394 -11.388821 -1.4026113 3.7019737 -7.6321445 -0.27673125 -2.5386531 0.09133186 -4.6480446 -3.5540848 3.3112142 -1.9475101 11.146935 -1.6590945 -3.6474812 -1.115716 -0.14852676 7.935591 15.47087 3.8396094 -0.11224812 -6.6325912 -1.442395 -5.608608 -8.60535 -6.024626 1.0572411 -1.192499 5.1232605 -11.659814 -14.143714 -5.505568 14.833414 4.7272434 7.512553 -3.0580688 19.181332 -2.4213521 -2.7835245 -18.239777 -0.70855176 -5.0094686 6.8849354 6.4733915	Lithocholate 3-O-(beta-D-glucuronide)(2-) is a steroid glucuronide anion that is the conjugate base of lithocholic acid 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a dicarboxylic acid dianion. It is a conjugate base of a lithocholic acid 3-O-(beta-D-glucuronide).
90659084	11.297564 21.770359 7.7406163 -11.033947 6.6093 -25.561867 -7.2028584 17.756998 1.1382707 15.7544365 22.41773 -15.995117 1.3523449 7.1410227 6.078006 -13.5237665 6.428354 2.082108 -35.25383 12.133395 -22.123173 -19.350515 -17.873163 -21.137152 -18.900484 9.582982 6.2993555 21.554708 -11.031387 -17.898365 -1.1697512 -3.782207 0.8177364 17.278542 24.271296 11.0720625 3.3173974 22.068151 0.32311076 7.261355 -12.732121 -4.452843 -4.127415 -8.578181 -19.314865 3.1825752 7.0573974 -0.04134032 -4.6925263 7.305984 25.2962 1.1074926 14.939878 12.27763 18.232637 -8.590792 2.028714 -2.1743271 -7.8390546 -13.463618 5.4289103 -14.274524 7.9985094 17.392372 -0.01650244 0.23827812 7.794217 0.9665108 7.653658 -2.0866437 2.5255654 5.282109 -21.846642 8.364053 -3.343725 2.990441 -20.08023 10.330841 7.359765 7.4649596 -10.86966 -10.283775 -1.1271772 12.007659 3.1309898 -2.6424325 10.96979 7.9833875 20.267614 -10.956204 -2.059329 2.1054955 9.374889 2.0005803 -8.485017 -0.120704025 14.758449 -2.0655043 6.6828055 6.540668 11.928142 9.734279 -12.424378 -1.2907965 -6.0829196 0.48489 1.6451685 -2.0227444 9.665085 23.895107 -19.944042 -3.0642507 -16.173399 -4.9925094 15.466403 0.006819524 -5.778763 3.3008537 16.956884 17.163946 25.26716 -3.1901498 -23.05569 -0.30826187 14.585509 -30.870409 31.233742 20.046722 -2.2969832 23.55507 16.775745 -3.8285346 -19.093615 20.01862 26.879108 -0.2985536 10.126347 -0.1206403 30.916426 16.372137 -2.051948 -5.380173 4.993586 17.73302 29.997715 -28.829222 -6.933156 30.256128 -24.51216 1.442322 13.881449 1.1461306 -24.614866 2.8594863 -5.8627496 4.27013 16.852335 23.699942 28.092035 -10.883586 -17.545717 5.6213946 -20.546436 -13.336725 14.106781 -11.2901745 27.257198 17.229607 -19.704817 1.595228 7.576339 17.133104 9.269589 -5.3463764 -0.25304487 -5.8607397 28.358795 10.733673 -2.840002 -9.539746 2.8292203 0.2478092 -9.774657 -3.6454072 13.721407 2.165943 -5.0024433 -3.2467535 4.2547717 2.6921475 14.758984 18.11458 2.141054 -3.6795244 -5.7166142 6.653377 5.2896366 -2.2364483 0.35518354 -0.045408405 -9.46093 -10.030255 11.576611 17.354166 2.686458 0.5648228 3.700837 -4.6553483 14.221189 11.787306 -0.19490424 3.6432557 3.9315538 -0.50232077 0.8762758 8.496905 -5.0253057 4.710103 15.635469 -1.6159866 -3.7370167 -3.620175 -11.891061 8.609385 -23.001554 -8.098612 -6.581046 -1.3818024 -0.6657066 1.0402824 -1.0214406 14.417448 -6.0168757 -8.467144 2.0849373 0.74310005 21.059216 -6.7579203 -4.0394583 -6.680138 5.7945204 -1.6481476 -0.0758688 -9.004889 12.573817 2.6509354 3.2332914 -6.091538 -5.114386 3.8362138 16.109505 7.4749107 6.128472 0.535567 -1.7738625 5.66825 8.598661 -20.84999 -8.336058 -7.2618203 0.5998007 -10.616537 -4.267745 -5.5040298 8.3156395 -2.6982763 8.643921 1.7698863 13.478902 -6.8877616 -2.4348285 3.7261837 14.830241 0.60581255 20.247993 9.997055 -1.2345737 -12.180695 4.2793665 1.4168811 -1.070485 -5.0753164 -11.763205 0.61957985 16.476482 -5.2108307 0.8348979 -8.323863 10.446025 -0.6836113 19.578846 2.48516 15.431973 -5.868114 5.4393606 -17.414719 -1.8758368 10.081883 7.4218593 9.309381	(2E,4E)-tetradecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,4E)-tetradecadienoyl-CoA; major species at pH 7.3. It is a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (2E,4E)-tetradecadienoyl-CoA.
70679209	5.768015 9.953768 3.395695 -14.686429 6.8589168 -12.034021 -4.467992 11.22071 -10.402412 6.765113 14.173396 -17.271023 2.2522879 -0.13757738 -1.4955733 -9.326045 -4.83746 8.794325 -22.803896 0.9888545 -12.889643 -11.380103 -3.1190908 -23.220255 -9.725493 16.11471 1.3240126 19.544357 -11.92728 -13.168559 2.1553159 -10.836797 -3.502817 11.966296 16.761438 13.666511 -9.033481 28.353857 -6.0826364 13.110108 -4.967454 -17.360956 -3.828949 -5.3224545 -22.447157 0.9156532 -0.76771474 4.0396404 -0.98136044 9.912411 16.629093 4.9417524 13.956507 8.300408 12.704621 -15.384882 3.494195 -1.509197 -1.3537927 -10.12678 -2.360455 -22.2349 6.6173573 24.2583 9.803196 2.806476 1.5691937 -2.8957386 6.880684 -7.2220273 -0.92019165 -0.014335185 -11.960487 11.285474 -3.5981102 3.3912883 -8.049914 10.862647 3.3622303 6.917691 -13.485494 -2.2261448 0.14197363 13.520055 3.0445464 -2.5045311 9.107108 6.5884666 25.866701 -9.92319 1.098947 11.033969 12.306459 -4.194616 -1.8918537 1.9815124 5.174148 0.993694 9.477887 16.07769 11.817091 10.063329 -8.318561 -1.3505393 -17.843979 7.6286488 1.2741284 0.43110782 9.089006 20.73115 -13.882585 6.571516 -19.522444 -3.3139057 6.6087866 2.4692008 -4.710165 8.04804 11.369486 19.30931 24.791054 7.0008135 -15.542716 2.17914 8.586321 -35.666 19.431547 25.88466 1.2237402 14.561158 23.669262 -14.157687 -9.775393 8.501735 13.407287 -4.741689 9.772506 4.586956 29.068361 -0.8271414 -12.765412 2.814479 2.1016097 10.887461 24.304146 -30.759703 -7.2885323 23.776672 -18.564135 1.0024601 7.499771 -1.4806597 -18.634293 6.469273 -10.657709 7.315873 8.72995 22.267818 29.990725 -2.5219877 -17.716675 8.293706 -13.188924 -16.13234 17.05291 0.67925376 11.285539 19.148521 -9.431933 13.889845 9.633085 22.442701 -1.7999568 2.0478323 -5.5992017 -3.5110238 31.737543 11.692994 -23.47839 -28.02266 2.9637125 4.6842093 -10.674499 -1.543578 15.271404 9.785251 -6.509776 2.5738053 9.325371 18.440033 9.311931 27.573599 -5.52048 -4.8893924 -0.5700507 1.8182954 1.5751648 13.522265 9.0575695 2.9166229 -13.464242 -2.6399393 6.94492 6.731691 6.5608616 -12.00874 1.7946198 -0.85659015 3.9210322 2.12911 -7.489558 -3.551893 6.826093 -16.470385 -3.1298838 0.9379449 -11.61493 0.6501237 18.894053 -6.611217 -6.9396534 10.892708 -9.826905 6.537847 -34.133034 0.8577561 -11.482473 -0.01922474 -10.965291 15.563681 2.3154376 6.377166 -11.531503 -10.27216 5.391756 -1.2235304 21.30101 -0.5380422 -10.372684 0.55884224 -2.415947 -4.1527348 8.157457 -8.079655 9.95433 7.5493417 2.0411186 -4.709564 -6.808153 14.458606 10.09522 2.1882389 1.1547325 5.366684 2.0638893 -5.894074 11.41169 -13.342319 -13.287365 -8.458752 6.203779 -10.795165 -2.5032716 -9.524773 15.350205 0.5546378 3.7396855 -11.479547 15.306306 -7.3876996 -10.478317 -6.751066 4.1460867 3.1646533 6.1948776 22.106207 -5.6709657 -8.391922 13.329518 -8.887122 -8.097884 -2.5208495 -8.280389 -1.4645537 18.644054 7.1139574 3.3612757 -1.2713902 12.301981 9.491573 18.508015 6.7187963 12.349378 -5.1661663 7.9282746 -15.286621 3.9044054 4.445379 8.740488 10.329913	N-docosanoyl-15-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine and a sphingomyelin 39:1. It derives from a 15-methylhexadecasphing-4-enine and a docosanoic acid.
134160290	-0.7029006 17.485306 7.694868 1.5541964 3.0809326 -38.094456 4.670457 0.7656124 23.686024 6.436637 -1.4107206 -10.128307 -16.55996 15.635359 9.043391 -3.5855746 9.826341 -12.70666 -45.334244 21.620287 -11.147848 -26.838 -19.88785 -9.052132 -20.013992 5.836342 3.0741458 11.128922 2.8501353 -10.536171 2.2900517 -0.5083286 6.411766 16.132744 32.737167 -0.7244823 -6.3025317 18.00258 3.2955534 -1.2912326 -22.09835 7.1445036 -4.840087 0.7786858 -7.465207 1.331502 -0.17324868 9.578848 -1.782179 34.862812 14.301497 -5.141893 16.891254 1.3780636 28.594067 0.27796394 -7.24405 14.844624 -8.274998 -3.8782082 8.148653 -14.092595 1.669242 12.488867 -10.037294 -0.9456124 6.1174693 7.668136 -0.99187803 -14.550039 2.1679661 8.868719 -16.81567 10.64379 3.0915005 -8.61238 -29.243114 21.84239 -3.237514 4.47741 -13.761123 -13.897687 -7.7952504 3.6006067 6.2503195 -2.1750426 18.431656 5.3490973 13.199698 -7.939066 -2.2102866 -2.902526 0.8768927 3.7901914 -2.8504002 -8.373659 18.582558 3.9011414 2.3683052 -6.463125 16.790144 0.89908206 -24.65706 -1.0435472 16.609432 6.917682 1.880185 2.937727 4.8087797 8.0150175 -13.13269 10.054185 7.5860524 -3.6577795 26.342625 -15.541119 -8.552422 6.5469418 20.129282 12.446846 18.378727 4.527807 -24.69329 -6.414243 9.263207 -35.53016 28.055382 14.669371 -22.134323 15.888814 0.009726193 6.896083 -19.331459 26.035997 40.753323 8.19526 13.20603 -5.001179 24.487856 24.33675 -12.421808 0.9033842 6.3939066 6.1302676 40.20237 -11.272785 -13.921863 28.965506 -22.79834 4.9606957 20.033468 7.0003824 -18.660725 4.8970284 -2.1807132 13.924546 32.72567 18.471954 33.591595 -8.882458 -30.542953 3.328899 -16.47381 -0.40413538 10.37029 -5.4910717 51.872196 12.339333 -17.343628 -1.0989802 15.860168 20.296978 14.9134 -5.7382836 -4.5804033 2.934058 22.471607 18.78801 -2.6266844 0.9434508 -19.51596 4.1028705 -18.103994 -1.2213011 4.177726 -6.6098475 8.72564 -16.376028 3.864912 -4.5929546 12.09272 10.716417 5.0424027 10.33146 1.7870141 14.724434 2.433394 1.3698311 0.82671833 2.691616 -0.19760711 -3.2070413 10.855577 22.44206 11.575493 -0.32605228 -5.7137403 0.2909146 0.29258555 16.409609 5.495795 -3.9630795 -15.355296 -5.5717716 -10.52342 14.719881 -3.8723524 2.4885585 11.226078 -12.578132 -5.69524 -6.0983825 0.07775727 16.260534 -6.153003 -19.53262 -18.15268 2.6996129 10.546323 4.808661 2.3823874 5.3793516 5.6758814 4.4064856 -5.8455963 1.4059279 23.111288 -1.4576879 -22.58888 -10.91606 -7.3209376 -4.779993 -2.6641035 -2.208928 17.411707 3.507695 0.9343021 -14.173845 -2.4398792 -4.566851 5.0180893 5.922665 -10.377273 10.2822075 13.0693 18.578909 -2.062864 -28.154423 -13.179468 7.56063 -14.197426 -9.097544 4.846411 -0.9391107 5.324502 -7.9959555 13.8069315 6.4789977 13.7702675 -2.0959277 1.0788369 4.085266 2.471356 -3.2242699 27.990822 27.387627 -1.9971846 -15.2974825 12.377502 11.107322 5.925776 -9.161104 0.13108715 -1.1679294 16.42419 -16.589193 -9.369115 -10.5946665 19.51681 5.025411 4.9544125 -11.313565 30.682627 -2.174473 8.392982 -23.1503 -5.4897118 -6.364802 13.642191 7.6362977	Ins3P-(3P->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf is a tetrasaccharide derivative composed of four arabinofuranose residues in a beta(1->2), alpha(1->5) and alpha(1->5) linear sequence (with alpha-configuration at the reducing end), to the arabinofuranose residue at the non-reducing end is linked (3P->5) a 1D-myo-inositol 5-phosphate moiety. It derives from a myo-inositol.
69421	1.7788192 2.3041904 0.34131724 -5.217385 2.3006985 -3.6521049 -2.5910306 4.7817025 -4.765978 2.9975507 3.7685351 -7.4646673 0.7952484 -3.8506198 -2.3402774 -4.37069 -1.3321221 3.1654959 -6.9053655 -1.2431593 -3.9158373 -2.5075402 0.19195472 -9.594876 -1.0202116 6.163862 0.34003425 5.7114983 -4.4903674 -4.4812894 0.6564863 -3.8951786 -0.30267888 5.10775 4.330565 3.4909742 -5.137935 10.287039 -0.76564306 6.339113 -2.4907866 -6.532504 -0.44271946 -1.792185 -8.486487 -0.5185299 -2.798801 2.834259 -0.54727715 5.0337844 4.3211546 2.793848 3.9160635 4.6907473 2.7853575 -5.152403 1.7085494 -2.2008553 0.25875205 -2.7548733 -1.1777042 -7.6846175 0.97615725 8.419412 4.0896254 0.79980326 -0.39555767 -0.38271287 1.6933796 -0.96553147 0.02288118 -1.4502172 -4.1502852 3.7928188 -1.4831433 -0.22904548 0.073024064 3.5333672 0.9710969 1.8886702 -4.93383 -2.0726154 -1.1405349 5.987411 2.2934027 0.035962194 2.4621732 2.3174767 7.9520116 -3.8738773 1.3206557 5.9590373 3.3512104 -0.51063126 0.24038202 -1.0631304 1.029528 -0.56825495 3.681988 5.8284807 4.1076436 3.4372544 -3.7496743 -0.022517778 -6.266195 3.929436 2.4165304 1.063559 2.5087638 6.760905 -3.1064305 4.860439 -5.824047 -1.0336871 1.5325655 -0.90487486 0.7377769 2.789073 4.2823896 7.176502 8.101797 2.6250188 -5.4290175 -0.30227554 2.0694644 -10.085796 5.075271 7.3512254 2.2528765 4.1014214 9.378171 -5.609074 -2.9930532 3.7931328 4.543604 -2.04455 3.53377 2.8581808 10.251407 -0.35329056 -4.9993153 0.28748202 0.21022272 3.6837852 8.150055 -10.527044 -4.5051894 8.444956 -6.5994315 1.1891959 2.4591668 0.24037479 -4.6311235 1.8614907 -4.193831 2.3491619 4.9849186 7.739959 10.828553 -0.7560674 -7.632682 1.1346767 -4.172608 -5.999811 5.8858914 0.42596593 4.716516 7.4064217 -3.7463217 4.9966936 2.1260216 6.513007 -0.8481832 0.96470785 -1.3880235 -1.3247368 9.728382 4.089433 -9.482426 -10.598079 1.4118165 0.870258 -3.5060194 0.8548012 5.844586 3.4123993 -2.1768632 0.3746146 4.414583 7.2463374 3.0235245 9.45759 -2.4529781 -0.561573 -1.8976533 1.277905 0.94309515 5.79053 4.4430585 1.3291042 -5.874587 -1.546387 2.0938468 3.0098732 0.45327908 -6.3171916 1.167061 1.0970598 0.12906922 1.116345 -3.2710624 -0.26264614 4.191695 -7.1338763 1.3446014 -0.824023 -5.9461412 -1.5673629 6.1560464 -2.344588 -2.1897707 3.954443 -4.6447406 3.49521 -13.882997 2.1982014 -3.7648208 -1.0806273 -6.108055 5.927718 -0.69999987 1.1356586 -5.514991 -3.470195 0.48252323 2.0649889 9.242551 -0.078471035 -2.0475721 1.088781 -0.43753275 -1.6690565 2.2278063 -1.193131 1.5178851 1.6273819 3.130797 -1.4252784 -2.7587278 5.4573092 4.944248 -1.6026734 -2.2678897 2.2215946 1.1881466 -0.5942936 4.5056396 -5.7643633 -4.995965 -4.5737677 1.2242149 -4.9225616 -0.5297898 -3.1036043 4.715809 0.08278727 0.4342439 -4.470099 6.2285805 -2.1211615 -5.084335 -2.8117528 1.9835619 2.2481122 -0.46634573 7.3346295 -3.219753 -2.9338794 5.1558695 -3.6373148 -4.0711904 -1.6140198 -2.094282 -2.839358 6.0832567 2.574112 1.5333138 -0.27792436 4.2882323 3.0150044 7.0213914 1.5243258 3.8002124 0.40335286 2.5468674 -6.073242 5.257744 -0.006824434 3.140505 4.9894743	Hexadecanamide is a fatty amide that is the carboxamide derived from palmitic acid. It has a role as a metabolite. It derives from a hexadecanoic acid.
5280953	-2.1123753 3.7592962 -2.2687225 -1.1022978 0.7419503 -4.166176 -4.908782 2.0895824 -0.8183431 0.6033177 4.3644032 -5.921073 1.3614689 10.707377 4.075355 -1.3500589 2.9007685 0.55063057 -8.134054 4.451433 -3.8698883 -1.2261683 0.36888826 -3.955085 -1.348482 -0.9966343 -1.1177704 6.2177606 -2.3472264 -2.226831 -0.2241705 0.15889356 4.0937104 3.489465 1.1375779 3.9093723 1.3504668 2.4096992 0.59017366 -1.0520005 0.8111628 2.6990778 -0.50680566 -4.498106 0.4547464 -2.5964825 6.478093 -3.358821 2.0385869 1.6744072 3.8961158 -1.9356214 2.457528 3.5013986 -1.0339789 -1.548903 -2.2268643 -4.739676 -4.362141 -1.1791782 -2.2292902 0.59817004 -1.4036764 1.604136 -2.0601673 0.24188516 -2.167978 1.4212353 -0.65290576 1.676989 0.4721276 0.9805981 -2.0023017 -1.0014398 -1.9148219 -0.5434352 -4.3578067 5.6781216 5.4916053 6.9154253 1.4759921 -2.7443283 1.5356424 0.51065946 -2.136634 0.37152648 0.5769439 -2.2504265 5.002552 -2.5987687 -3.2866473 -3.829268 0.7416993 0.13055868 1.6320578 1.7805107 0.2620843 0.38700074 -3.656433 0.00019307435 -2.687431 -4.063543 -4.624063 -1.9483043 3.4010472 0.66679716 2.3064647 -4.710687 0.6288503 1.7264423 -1.9370252 -3.0055978 -4.210627 -2.3135455 6.1751885 -3.5272834 3.8047397 0.63041043 2.1442394 4.7465944 2.698748 -0.83623445 -5.477018 -0.7297925 6.6687546 -5.1221075 5.6828957 2.717323 -0.2790447 2.4348018 4.451882 0.7561383 -6.944688 1.1000051 7.3866568 2.856354 -1.6236745 -3.9148755 2.1713128 7.0002646 -2.7355635 -1.2542078 -1.3011096 3.8839095 6.789838 -4.6203437 -0.7844061 0.893812 -5.3998947 2.1575832 5.917885 -1.4281929 -12.176339 1.3414514 -0.93621105 -0.6821021 3.9045537 0.28256768 1.341455 -7.4063306 -0.88255274 0.71353215 -3.6051538 -2.9728508 5.0118804 -4.3406115 6.1918063 3.520517 -1.4753561 -2.1607573 -1.1193496 -1.4450184 4.718288 -2.0037024 2.8610466 -2.7645028 1.398294 -0.29302925 -1.5598242 0.72326595 5.614983 -1.0285175 -1.9203202 -2.1498992 4.3544617 -2.9416916 -5.6894784 2.9685688 -1.1823171 -0.9356789 7.047575 -1.8100909 -0.4570498 -2.1580095 -3.647722 -1.3176143 1.5172014 -3.3466263 -1.4358951 -1.9719174 2.6413112 -6.232578 2.1265981 1.4783493 -0.47901222 3.4495556 -0.18214382 -1.3548834 6.386968 2.5308754 -1.4460027 6.477048 1.8355068 2.5685482 4.797596 1.9748205 -0.72973675 4.2762294 -2.0000122 -1.7413014 1.6082616 -8.918269 -4.9575877 -3.1773868 -5.373182 -0.4692623 6.1573877 -3.6252587 2.3758883 -4.4148397 0.7385546 6.738387 1.6659572 -2.9876575 -1.741643 0.47064775 -0.93224114 -0.012726344 2.2390125 0.09242858 1.746872 -4.868818 -2.540805 -0.532096 -0.07505299 -1.7908297 3.8236232 0.7697339 -2.2659457 1.2403481 1.2286195 2.745067 4.507236 -0.8998823 -3.7427118 0.17343387 1.9575875 -4.3761954 1.2824265 -4.826261 -0.76435065 -2.4416423 -6.0982738 4.3549805 -6.1947207 1.2494707 -2.4820242 0.42517546 -0.31206965 3.0511436 2.2108805 -1.321224 1.1406231 5.8560243 7.9744654 -4.3571424 4.132617 3.6921763 1.0124776 -1.7337468 -5.224472 -5.9224753 -4.7807646 5.3468823 2.7219913 -3.6264389 3.0425498 -0.18072373 3.3161356 -1.7703774 1.0445414 1.8429921 5.7777114 -3.4182978 1.5734543 -2.1222265 -0.32623568 1.3619541 0.5039724 2.5568383	Harmine is a harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7. It has a role as a metabolite, an anti-HIV agent and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It derives from a hydride of a harman.
13935024	-0.9455201 8.5322075 1.4357508 -5.005715 1.9871914 -11.786911 -5.732693 5.8766427 4.812364 6.6538725 5.7363453 -9.899387 -3.2497425 9.488093 5.6420617 -3.3367589 3.4520574 -3.1293044 -18.429384 4.267867 -6.575528 -7.396192 -11.7977 -6.094607 -7.2701726 0.4224603 0.45507702 8.38671 0.0998888 -6.888895 2.9819667 1.2747979 3.3254914 3.2511444 11.559808 2.1255033 0.05270318 6.783818 3.9388163 -3.1553946 -4.4408293 -0.25615653 -2.0031946 -1.6364425 -5.4017034 0.118933514 2.3223135 3.0749028 0.40407544 10.056537 7.1420364 -2.7667427 7.049701 5.073228 7.2364326 -2.3661706 -1.4262537 -0.24690694 -3.5606246 -5.1201663 1.6692483 -4.813962 3.2739797 3.1005201 -5.391435 0.5731498 1.8259789 1.0996549 0.4809393 0.306139 0.6077181 1.6722465 -7.7916837 1.6988249 -2.5401132 1.2325287 -7.8369074 7.2473683 2.1689422 0.94671863 -4.045022 -4.0171885 0.4520367 5.1573815 1.812926 0.3889361 6.9127173 -0.009194255 6.5248814 -5.9072514 -1.791966 -2.6929283 3.2629292 -0.89434826 -0.28832215 -1.8271197 3.9458895 1.319657 -1.4479635 -1.0484848 1.9974394 0.10189629 -9.214159 -0.9206701 4.395626 0.56439143 1.9798057 1.7234755 2.3437726 6.9236836 -5.9882984 1.2720623 -2.6614492 -4.110714 8.883461 -6.397215 -1.8277972 4.244073 9.581636 9.600033 9.138986 -0.68814147 -10.020236 0.45141762 6.9702196 -10.392249 15.144429 6.222744 -4.223474 7.80454 2.7048767 1.999162 -10.355002 10.766208 15.780225 2.5028331 1.6699481 -2.736709 14.523813 11.295531 -2.6848993 -2.0901065 4.3724194 8.094355 11.692908 -10.332364 -5.851332 11.060684 -14.145738 1.6823905 6.8456693 0.16318038 -14.090338 3.095179 -0.8336816 0.16280867 11.3748045 8.796487 12.437326 -6.1624346 -7.6134615 -0.45083007 -9.469514 -5.678551 3.3935013 -5.915359 17.026287 5.6227655 -3.9880767 -1.1129054 2.17871 0.76470464 8.349354 -5.168601 0.8670381 -1.6893631 5.789049 2.864503 -0.066524535 0.77459383 -2.2333524 -0.6206493 -2.2667835 -2.150789 7.6854224 -2.2338994 -0.47593284 -2.5842276 -1.0550054 -3.2816546 9.410754 1.3567386 -0.19785385 -0.9210363 -2.5404253 3.1536655 -1.3016751 -3.1460526 1.5708349 0.17163473 3.3799896 -3.0252829 4.9338756 8.464368 0.8318998 1.3237144 1.2194581 -5.189614 5.3686004 5.1432185 0.78090775 4.468672 -0.15957293 3.1053739 0.49217278 6.768356 2.5792892 4.3080072 2.0344846 -3.4418252 0.3704842 -8.541811 -5.5516367 2.909504 -6.6113844 -3.0397418 -0.99201334 -2.5307531 3.8868952 -2.5405717 -2.868868 3.3385854 -0.34899288 -1.4736534 -0.6780696 1.670183 6.3391166 -0.6452301 -2.8889363 -4.1398764 -0.12184019 -4.6377153 -4.2751756 -2.2425191 4.332109 2.2084575 1.2550108 -3.368266 -2.8553553 -0.3284098 5.530275 4.020437 3.9345677 0.39534926 0.9661931 3.371144 0.7376957 -11.839819 -4.6745133 -2.7184777 -5.7440147 -6.231886 -1.0553777 4.2245092 -1.3926716 -0.13609733 3.1628084 4.065112 2.827504 0.303488 -0.23147698 2.7809842 3.9236906 1.7025528 12.744478 3.5335732 2.8484488 -2.578602 2.0118527 3.3007932 -1.7511477 -0.96313363 -0.79965365 -0.44115102 6.0129313 -6.8247757 -3.030012 -4.4595656 6.5430727 -0.83480895 5.0974264 0.86026525 9.211164 -2.1080518 1.6635041 -8.0843315 0.20174071 2.0202186 1.3824993 2.3080256	9-ribosylzeatin is an N-glycosylzeatin that is zeatin in which the hydrogen attached to the nitrogen at position 9 of the adenine moiety is replaced by a beta-D-ribofuranosyl group. It has a role as a cytokinin. It is a N-glycosylzeatin and a member of adenosines. It derives from a N-ribosyl-N(6)-isopentenyladenine.
5280970	0.67800343 1.8865843 -0.57220364 -0.53471935 -0.66692245 -0.12504938 -2.091969 -0.6081385 -1.9899542 0.43016046 3.2394426 -0.2786224 0.9142283 -0.43330234 0.25970954 0.20493324 0.89815354 0.6315119 -3.1102622 1.3842052 -0.87097204 -0.732032 0.007255938 -1.2587916 -1.6524062 0.6923657 -0.5147137 2.3879015 0.54117227 -1.4019878 -1.1547066 -1.3163191 0.8161705 1.7470229 2.0812109 1.7068634 0.73179364 0.9312925 1.0939659 0.2949304 -0.5397547 -2.142289 0.1833738 -1.1673645 -0.76943755 0.19262896 0.6146057 -1.7667315 -1.1530533 -0.3348847 1.1386958 0.81886876 1.8191158 0.94006747 1.1678959 1.2625834 -1.6056405 -0.2712581 -0.657177 -0.42067933 0.01848098 -0.38492978 0.39849713 2.5145662 -0.019535542 1.0338119 0.9417104 0.31345424 0.60962653 -1.0480038 0.7713958 1.8105148 -0.48030764 -0.42434478 -0.5378741 0.711275 0.23795213 1.5358384 1.5938123 1.282016 -0.04629209 0.12881689 0.8718839 1.2528774 0.1728659 -1.3287988 -0.5261822 0.5018249 2.5757222 -0.5445172 0.5232085 -0.06285216 1.0393339 0.10322377 -1.400697 0.90800846 -1.0934435 0.2865197 -0.59341294 0.43852666 2.1601639 -0.16926733 -1.2693967 -1.0243272 -0.6560079 0.7061821 0.08957727 0.23764044 0.16658767 1.8029866 -0.4304535 -1.2580549 -1.5277607 -1.2968307 -1.0309658 0.62349206 -0.912889 1.4267609 -0.28230515 0.7575714 1.4948647 -1.7497768 0.3590687 -0.026674131 0.941904 -2.4566088 1.3285404 1.3689454 -0.2325784 1.2251449 1.7191119 -2.3871093 -1.8613844 2.1162736 1.3608454 0.22135572 1.056403 -0.46558666 1.8024087 -0.28737503 0.794227 0.6588721 0.48722523 -0.17746794 0.7462799 -3.3186343 -1.3260194 2.1691256 -0.93635535 -0.72096467 -0.46953136 -0.43796518 -0.7959385 0.013785325 0.4042021 0.3132843 0.84809077 0.33414042 -0.049057923 -0.35693172 -0.8732173 0.63043606 -0.60921776 -0.53803205 0.60702384 -0.8040775 2.2505462 1.9200724 -1.4148005 0.7506768 -0.90464324 0.60878974 0.48019448 -0.1660248 0.5855267 -0.92920303 1.4790047 -1.4008639 -0.7357846 -0.56144184 0.60057074 0.75876826 -1.2215039 -0.7074497 1.1318133 0.9679264 -2.1082397 0.6188276 -0.056331277 0.38709682 1.4674386 1.9752898 0.39414594 -0.5850445 0.35508728 0.7135861 2.047357 -0.9065139 0.5209843 0.18161552 0.5064846 -0.637753 1.0434773 -0.03987027 0.7303868 -0.7133361 -0.29209235 -0.80148417 0.32714128 -0.6635069 -1.5469494 1.57496 2.3983848 -1.620473 2.1418314 -1.1708676 -0.42824587 -1.1897308 0.18493646 0.961972 0.9288182 -0.10026422 -0.83524954 0.28425398 -1.6438417 0.731201 -0.53693485 -2.4885364 0.42181563 0.16862959 1.7102143 0.7803965 0.88298845 -0.061638452 0.53195643 0.17069152 1.2239977 -0.29558623 -1.4622246 0.58773595 -0.6445986 -0.8747148 0.22891824 0.9215519 -1.4925392 -0.13149267 0.5404131 0.51989764 -1.9719263 0.7092703 0.6445845 0.41431186 0.6473471 -0.05961615 -0.13422675 -1.4407085 1.6085584 0.5399981 -0.56038666 -0.9360131 0.76208395 0.4779808 -0.24397415 -0.40800506 -0.25342846 -0.62511194 1.1494836 -0.71067405 1.3126932 -0.07722682 -0.90038 -0.78847104 0.63689584 0.79945725 0.9308558 -0.26103893 0.07737528 1.195181 -0.29452604 -0.92599994 -2.0928822 -0.025338808 -1.1648085 1.0118148 0.6041914 1.7122221 0.13417852 -0.61932313 0.12126103 0.7514937 0.5561982 1.0442138 -0.34846354 -1.1292636 1.8900732 1.3828024 0.80572534 2.0284553 -0.13697764 -0.13322173	(Z)-1,3-dichloropropene is the (Z)-isomer of 1,3-dichloropropene. It is a 1,3-dichloropropene and a chloroalkene. It derives from a hydride of a propene.
126843518	1.5478151 3.1837943 2.5981705 -4.2173963 -2.6505392 -6.038896 -1.3820834 2.9328864 -1.0381627 2.1780348 4.0082293 -2.4886134 0.17720303 -3.2185943 -2.732992 -3.5285246 -1.3975341 1.0639253 -3.2021136 0.6734658 -5.258668 -3.881047 -3.3469543 -4.5274096 -1.1032832 2.3273084 2.1876755 2.3169096 -1.5657638 -4.6481304 -2.045947 -5.8368793 -0.36898166 3.2606347 2.7945445 1.3725898 -0.1988988 4.1225758 1.1624746 6.1132593 -2.8966901 -2.5466545 0.12888885 -1.258626 -3.8856537 1.7719827 -0.0626207 1.7023518 -3.0825155 2.512401 6.1842628 0.5414358 2.9343855 3.5914228 3.2115293 -0.38425994 2.3102882 -1.5719441 -2.0744367 0.36576152 0.5256065 -2.2597806 0.58048385 2.3484955 -2.0235596 1.753244 2.6797674 -0.9447562 3.6534972 -0.14692418 1.5268968 3.1780655 -3.835895 -0.9420321 -4.0641446 -1.1416594 -3.883538 0.11619534 -0.38498822 3.3986337 -2.6342335 -4.3364625 -1.3777407 1.386236 2.0160189 -1.6633105 0.4267798 5.6327925 0.6490958 0.8800958 -0.5812398 2.2145774 -0.49565387 1.6306187 -2.966425 1.3154851 2.2809525 -0.959417 -0.71098995 -0.6159501 2.0851977 -0.2780868 -2.778006 -2.8227463 -4.0712 -1.0701687 -0.22501396 -3.078123 -0.039785173 2.3785846 -1.1994857 -1.794745 -3.5432646 0.9488274 2.1670396 0.4933986 1.3497127 -0.051149815 2.792627 1.730947 4.6272416 -1.6164987 -3.061777 -2.162449 0.51584226 -4.498771 4.5084558 5.6182213 1.1006893 1.1950749 4.4285626 -0.7900162 -3.1325853 1.9527912 3.2220814 1.5657324 0.8126103 -0.41448918 7.8134975 0.23263663 -0.99639356 -0.62266594 0.569466 4.897846 5.8161316 -5.8507543 0.5743954 3.7397685 -1.4699097 1.3969508 0.70346856 2.036758 -5.1955504 -1.6972324 0.7367747 0.77085227 5.206471 3.250981 4.8580985 -0.5448868 -7.412435 2.0367286 -0.9782617 -4.423013 1.665594 -5.5188217 4.5682096 2.5102773 -5.156293 3.7631536 1.4934953 3.0603569 0.451335 -0.12799805 0.5700874 -1.399264 5.930713 3.3316717 -1.7069507 -5.961128 4.538684 0.31779414 -3.5888524 1.721307 1.8059493 -0.3094892 -2.8737876 2.0858476 1.3642483 3.7348218 4.2607307 7.0821557 0.46075034 -0.85380447 -4.395601 0.3322717 1.8467753 3.1587481 0.8599132 -0.5900563 -5.821345 -0.19094187 1.5898732 4.2401834 -0.67013526 -1.1278778 2.3100145 1.7014388 1.6653062 3.3758543 -1.5280274 -0.816123 0.023509726 -1.7702787 2.3059483 -0.23762056 -4.1540103 -2.6351242 3.7898946 1.3341947 0.51075315 3.3062925 -3.5469983 2.8487856 -7.015302 -0.35627106 -0.39181906 1.3704855 -4.1227036 1.9516953 0.16839755 2.7847023 -3.5431547 -3.1473644 3.0104141 0.31054682 5.4178014 -1.3112719 -0.8918258 0.54163146 3.123954 0.8041657 -1.1577867 -1.8658894 2.0747128 -3.0089319 -0.66658354 2.621004 -2.6669297 2.0444946 4.5819993 1.4656115 -1.0868305 1.0931038 -0.49258924 -0.18639508 3.8972657 -4.7673073 1.2444735 -1.735381 2.5376987 -3.5702841 1.7975613 -1.5663885 1.3642447 1.4957752 0.4727876 -0.1377789 4.6626577 -2.492384 -2.3344288 1.5196667 4.915905 4.398955 4.2149305 2.0269594 1.0454038 -1.6320521 -2.1885731 -1.3273239 -2.407149 -0.017333299 -2.580931 -1.9031668 4.648069 0.28389946 0.6557993 -1.1749686 3.0788984 0.15125984 8.60889 1.6860275 3.881857 -2.3995147 0.53294814 -3.690623 -0.42511392 -0.3496002 4.991366 2.3213005	O-succinyl-L-serinate(1-) is an alpha-amino-acid anion that is the conjugate base of O-succinyl-L-serine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It is an alpha-amino-acid anion and a dicarboxylic acid anion. It is a conjugate base of an O-succinyl-L-serine.
91666352	-3.5251338 10.193112 1.5165021 -2.698793 1.3475133 -22.344635 -5.635367 2.1535368 7.724928 3.6105804 5.0901 -10.992037 -8.251124 17.156975 9.001118 -2.7361486 7.852065 -5.505422 -29.156483 12.970899 -8.809732 -15.601111 -8.231467 -9.4165535 -7.2071037 1.4983153 -1.2190706 11.244242 -0.88103354 -8.005926 1.5004003 0.27156916 6.5937133 9.067048 14.319177 3.6193047 -2.633319 9.917121 1.5614604 -1.3655758 -9.688666 6.2051225 -1.1735394 -5.7656994 0.46904874 -4.7516427 6.9146886 -0.6566014 0.4776497 19.546814 11.552383 -2.309064 10.494641 2.7152634 10.228619 1.4447668 -7.1838136 0.7143006 -6.8383493 -0.38612068 0.6127817 -5.8228884 -3.5692687 5.201556 -5.160161 1.0977404 2.6554184 4.068323 -1.6363707 -2.7677739 1.0715113 3.3292835 -7.4502535 6.2012815 -1.0127095 -7.328554 -18.636677 18.19027 4.9660983 9.745616 -5.5924172 -10.112657 -1.8558989 1.3422124 3.4730601 -1.8956462 6.6026835 -1.2260777 13.41412 -7.4190183 -3.8992093 -8.296761 -0.6891805 1.7870604 1.537224 -3.330005 7.7954097 2.5211618 -2.958552 -2.5795975 2.9709663 -7.02499 -15.147789 -2.287325 13.268448 6.1142073 0.98527956 -6.3652663 3.083202 3.926267 -8.857926 1.5426905 -0.94396025 -3.3639424 18.354563 -11.116059 -0.30388653 3.5224748 10.425499 10.492952 10.354557 1.1820042 -12.751055 -4.3420067 11.696167 -22.203844 16.715172 10.626204 -12.8303995 7.391228 3.4056005 4.0516233 -14.320277 12.656183 24.75489 8.473435 2.256648 -7.021839 10.11022 16.96817 -8.409225 -0.8290409 0.7926736 6.385205 25.692253 -9.959889 -6.8927817 11.852644 -14.933228 2.8504133 17.108912 -1.3386946 -18.670008 4.9623156 -3.806043 5.6644344 17.211077 6.423831 15.0819025 -12.710289 -14.612227 1.8234909 -8.085602 -3.6035705 12.937741 -4.070193 30.685328 10.445423 -10.036912 -3.6111765 7.514517 9.035317 10.969184 -3.76395 0.317295 -1.7323049 11.862598 7.871707 -6.66098 1.5618241 -2.9690633 0.8211693 -14.951399 -3.3056965 3.97431 -4.163709 -3.7539747 -2.93912 -0.38933098 -2.1221988 10.862917 0.52717423 2.6076317 4.4398174 -4.2093167 1.8947351 4.562916 -0.016810924 -0.59649384 -0.1324256 1.4196452 -9.575635 5.39793 12.582102 4.498345 1.4705818 -4.7390265 -0.70542943 5.202548 7.7453713 -0.6839924 4.139046 -4.86728 -1.9115545 0.65101445 8.752979 -2.5360892 4.876888 1.6910126 -9.078689 0.99030364 -11.256 -6.525564 2.3040874 -8.012404 -7.419311 1.4317718 -1.6103846 6.926745 -2.2862003 2.8595963 10.996014 5.67356 -2.08772 -6.930429 -0.5449733 6.299544 0.6343348 -8.961034 -6.3480453 -2.8782496 -8.492639 -6.215438 -0.4888602 6.700279 -0.85084295 5.854248 -5.880597 -5.6098647 -1.0957118 2.923408 7.469359 0.15116899 3.7416673 1.2948725 7.795589 2.9631307 -15.507711 -3.8272195 -3.7981272 -8.612363 -6.9238415 -3.6449187 5.6266327 -5.9934144 -3.304564 2.2910585 3.1735346 5.614314 4.552356 3.5021863 -2.5288556 0.74562377 8.292528 22.216864 7.860388 3.0615726 -0.12638572 6.615143 4.0815296 -7.459564 -11.539845 -4.2711616 8.372784 10.114183 -9.913593 -0.871439 -5.0450425 15.8443575 3.882217 2.1624484 -2.3187134 21.575779 -3.798733 5.774125 -14.299897 -0.2710542 -3.7777925 5.6536264 8.808991	Formononetin 7-O-rutinoside is a 4'-methoxyisoflavone that is the 7-O-rutinosyl derivative of formononetin. It has a role as a plant metabolite. It is a rutinoside, a disaccharide derivative and a member of 4'-methoxyisoflavones. It derives from a formononetin.
5460761	-0.25470874 0.26497185 -0.41819185 0.18500878 2.1546595 -3.4065359 -1.7327977 2.693627 -0.57062787 2.1548855 2.5567856 -2.4119227 -1.8130984 0.5684527 0.35525593 -2.5498142 -1.5093057 -0.6091217 -3.4578707 1.042267 -3.5138435 -1.3841401 -2.0919187 -2.2095034 0.41515535 0.43677586 0.26833522 1.0062863 -2.9732342 -1.0704908 -1.5440867 -1.2353476 -0.68649036 2.5292861 0.30145696 1.086039 -1.4820539 2.6838834 -1.2024807 -0.025127083 -0.662373 -1.5573868 1.1153104 1.8730884 -3.2216382 0.83588195 1.2915763 -0.09228167 -1.707246 2.1825488 0.085834205 1.0059382 1.9496869 2.0042727 -1.5166647 0.51785964 -0.29565567 -0.053975537 -1.308748 -2.6621416 0.64588326 0.6559781 1.1897435 -0.53824246 -1.6837726 0.33793923 0.9405582 0.6270686 0.31281537 0.513309 1.4911287 -0.45159027 -0.648281 -0.26806307 -1.2854264 -1.8671366 -1.7687857 2.627778 2.6449952 2.9689178 0.17980975 -1.5961413 -1.8291018 2.0187564 0.06274451 -0.6133314 -1.6749705 1.9049021 2.9606614 0.7489273 -0.1891585 0.75314087 -2.5949829 0.9091836 -1.487338 0.6078744 2.465596 -1.4606477 -0.51745415 2.7178628 -1.9520446 1.7123963 -2.018863 1.3096815 -0.21625648 -0.1687566 -0.25605288 -1.412909 1.5081586 0.98011506 -5.035089 0.2172883 -0.36423665 -1.5235939 1.5429889 0.06870082 0.6083916 -0.045744292 -1.0844759 4.507847 2.8019733 0.3808935 -3.2382631 -1.6831267 0.5678579 -1.4378557 2.8487618 -0.050190665 1.0873643 1.7046713 2.6147528 -1.7510408 0.4838447 1.9972908 0.5405414 -0.846985 2.6035135 -0.8196912 2.6393955 1.554564 -2.0346746 -0.014579147 1.0955192 0.86650205 3.6699708 -0.58313054 -2.7971525 3.8000026 -1.2769986 -0.0824645 2.1786852 -1.293434 1.4596525 -1.5947968 -0.49849465 0.6314113 2.2025619 0.35675317 1.7621949 0.49883446 -0.74048835 0.12146679 -3.0025272 0.3784247 1.2470869 -1.5998852 1.5242754 -0.07904876 -1.817468 0.11741251 2.186763 1.1729661 1.2387546 -0.93113965 -0.09015158 0.25717628 3.6729164 3.0160213 -1.7699258 -2.6245294 0.60614693 2.8534176 -1.5851922 -0.608701 1.7593302 2.2294068 0.6205963 0.25628924 1.02502 0.9177531 3.1921172 3.410332 0.8595895 0.8266194 -2.0389612 -0.3491607 1.3986409 1.5474436 -0.20896229 -0.7823647 -1.9959741 -3.9807057 2.850103 2.9242208 0.933525 1.1148705 -0.5411702 0.6143768 0.72281307 2.2846444 -2.0506344 0.25971213 -0.8686085 -0.23581158 1.2064478 -0.4988777 -0.42537495 -2.1127512 -1.7250627 -0.36531448 -1.1423551 -0.08073908 -1.6496234 1.3238726 -1.4583687 -3.0090966 -0.5661612 0.9739734 0.2770201 0.78890914 -1.1482192 2.329422 -0.9792959 1.3188138 0.600241 0.64528143 2.255019 -0.0012527406 -0.7647202 -0.65363073 0.37841555 -0.55946004 -0.57614714 0.5129594 0.34006763 0.5091385 3.1278968 -0.6606889 -0.9093122 0.22196002 1.150297 1.4422606 1.003352 0.37702993 -1.9951421 -1.0517054 0.31630093 -2.6149533 0.08373088 -1.3051412 1.9179404 -1.5708224 0.97052157 0.63071597 1.2563456 -1.6634698 1.1590735 1.527543 1.2432798 1.4360974 -0.24553475 -0.096589886 1.0969222 2.5887127 3.1989295 0.78201604 0.5369289 -1.3721936 1.1893549 -0.85171163 -1.376312 -1.9244156 -1.3404676 0.22006404 5.188874 -2.8845396 1.8878163 0.52207035 2.887361 0.7584141 4.5881963 -1.0599868 2.596417 -0.7201877 0.17756106 -2.097361 -0.9111459 0.86782974 2.0309217 1.673641	2-aminoethanesulfonate is a 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a taurine.
5256512	0.34607714 1.7234266 3.292681 -2.8074317 0.06150217 -1.4483099 -0.48284578 1.9035721 -0.6482526 3.7567222 2.1360607 -2.287135 -1.4501266 -0.6881338 -0.75457597 -3.722228 0.21855989 -0.57235026 -2.8285615 2.1548998 -3.2653558 -2.9856215 -4.4705806 -4.551851 -0.37881023 3.0372727 0.8299146 3.015966 -1.0844692 -3.777629 -0.3628649 -4.2860703 -1.3517599 2.3079774 3.8121946 1.241408 -0.73990184 6.759775 -2.1309435 2.093624 -3.529101 -3.910408 0.7001531 -0.41718173 -2.7118828 2.44029 0.9485079 0.776665 -0.5738735 2.9409535 2.1022723 -1.308835 3.6853375 1.3937137 1.6845587 -1.3562214 1.0792437 -0.111052476 -1.779284 -0.79269296 0.20067096 -1.231764 0.96054703 2.3432539 1.0284846 -0.03197074 0.63094574 -1.4785869 0.17425069 -0.16070634 0.580666 -0.16499789 -2.6033907 0.024971351 -2.371309 -0.9052948 0.022290722 2.0106788 1.0669776 1.1018755 -0.68623286 -2.0181296 -0.86719 0.14741625 0.15423927 -0.52445304 1.0071926 3.2137315 1.8470452 0.38127643 -1.5329592 2.3814688 0.9851693 -0.9321253 -1.6874077 0.69208765 -0.24344791 0.7515309 1.0699499 0.8150918 2.62013 0.32872534 -3.337549 -0.46090785 -3.2905114 0.86082006 1.0618227 0.7424228 0.76283646 2.474883 -2.1409445 -0.3886658 -2.9478981 -1.4563494 2.7851567 -0.38315636 0.8842268 0.47225133 -0.6254011 3.2931304 4.7547846 0.24449578 -3.1323056 0.17814882 -0.14526477 -4.202445 4.319568 1.2337841 -0.6334126 1.9933151 3.5779738 -3.0165875 -3.1233194 2.6806326 2.9243698 1.8090779 2.634306 0.5513692 7.3583326 0.6743675 -3.6802325 0.46170515 0.6621647 1.4215461 2.9492373 -2.8791401 -0.9824956 4.6688213 -2.4655504 2.5209088 2.4227846 -0.1772868 -3.9402344 -0.8245485 -1.2745697 1.108225 4.46002 2.0585744 5.363702 0.38168153 -4.8703227 -0.062681645 -3.041902 -2.5803874 2.692444 -1.3433657 3.379542 3.05204 -3.0339968 3.2042844 2.1526153 2.2478032 1.5329124 0.017988987 -0.8331603 -1.0301334 3.8861628 3.5528243 -2.560758 -3.9538212 0.24359456 -0.05968962 -1.8263367 0.123708576 -0.0011533797 -1.570218 -0.29444408 2.3435214 1.286663 1.2988045 2.4025226 4.6480284 -2.322261 4.502889 -1.5386004 2.5119514 0.9113222 1.2643474 0.89272505 0.9323917 -2.8091285 -2.0106606 2.9189463 5.032509 0.22501263 -2.0927827 -0.024449755 0.90530676 -0.6185762 1.8658181 -1.263455 0.022652265 0.9867634 -3.330917 -0.07828004 -1.0742942 -2.9448552 -0.6551451 2.1460192 -0.7899096 0.22962946 0.6859879 -2.0402534 3.8424602 -4.9730034 -1.9660964 -1.193938 1.2651746 0.06286509 -0.6325002 0.369156 0.027801305 -1.2445037 -0.35185438 0.7647943 -0.4782148 4.37252 -1.1191312 -2.0948167 1.9668021 2.4671621 -0.66120076 -0.23787025 -1.9523491 2.7277877 -0.26820374 0.42153135 1.4378777 -2.0844016 0.87434256 4.967402 1.7596942 1.1885695 1.7899501 1.0504576 -2.3790252 3.0849679 -3.8820043 -1.4958177 -1.8306491 1.9912088 -2.4960582 -0.1225563 -2.0313718 1.90585 1.0429575 1.6953403 -0.23779646 4.442267 -0.84965605 -0.47338882 -0.40993685 3.7947366 2.449923 4.836816 1.8440442 0.76713586 -1.6092427 -1.541841 -1.5619516 -2.0278895 -1.4766152 -2.2668085 -2.6776085 4.70607 -1.9826766 0.50751483 -0.39712825 3.2488663 0.92735106 3.386007 0.409957 3.576216 -2.9980252 1.3149438 -5.011594 -0.11119015 1.7901934 4.397524 2.2398653	[bis(2-hydroxyethyl)ammonio]acetate is a bicine that is amino acetate in which the nitrogen atom is substituted by 2 (2-hydroxyethyl)- groups. It is a conjugate acid of a [bis(2-hydroxyethyl)amino]acetate. It is a tautomer of a N,N-bis(2-hydroxyethyl)glycine.
440835	-3.1135902 3.063723 -1.2366617 -2.5749311 1.068564 -10.348871 -2.0854573 1.1820241 1.7920742 1.5121661 5.7582755 -7.5345993 -0.016957805 10.921064 8.570257 2.473413 6.611668 -1.1350788 -13.903736 5.503105 -3.290521 -9.592076 0.6720617 -5.7552404 0.8577374 1.7798284 1.4954749 8.711981 -1.1741103 -1.1623728 0.6796985 -2.3735504 5.374453 6.0401316 2.7599614 2.0107307 0.3091913 2.5985942 0.17426851 -3.4321468 -4.449299 0.9636446 -0.6947283 -6.4316645 2.6141498 -2.7114782 7.1087255 -3.0834198 2.834395 11.771942 5.654022 -0.69063 4.98703 2.4327016 1.3163964 4.365272 -9.780932 -0.393862 -2.3019667 -2.1006985 -2.3293445 -4.564448 -1.7062398 2.4825907 -0.5765449 -3.8930223 2.8900526 3.6920907 -2.50262 2.6967196 4.476932 -0.61648655 -0.956308 1.395804 -1.7889105 -6.5260506 -8.655179 11.607624 8.1809225 5.0153337 1.3640184 -4.9024057 -1.2363065 -1.2167568 1.8468918 -2.172092 0.235693 -3.3349605 10.899577 -3.7867706 -0.2633889 -6.1310444 -1.3785446 0.42061728 1.5419168 1.6103926 3.1896956 2.5987642 -5.435444 -1.0973171 3.8881252 -8.520442 -10.243064 -1.2325557 8.094369 1.6327742 -2.250532 -2.047596 2.936771 -3.1261957 -5.8347673 -0.5081507 0.036006577 -0.26166296 9.46956 -6.281735 -0.107302144 -2.8262823 3.566468 7.9632745 5.819613 0.7395415 -7.120019 -3.5315702 8.235283 -8.8990555 6.4010215 6.225193 -7.453882 3.3131528 0.35856518 2.0949512 -9.13045 -0.3480453 13.584302 7.5920334 -0.44204363 -4.185895 6.795963 8.754158 -4.448349 -1.6429896 -0.6757371 4.5341296 11.884689 -7.722932 -2.8082614 1.6314151 -8.705379 1.6169395 9.241902 -1.9095733 -15.764941 3.6418078 -3.6819112 4.197016 10.252173 1.5897192 0.1998413 -8.216004 -5.3439627 1.0883273 -0.8186296 -3.3278854 7.400707 -2.9204783 15.284326 4.5171447 -3.5736227 -6.8857074 -0.8750211 3.8823981 8.037527 -2.881469 1.29673 -0.83702624 3.7925472 3.1487787 -3.2071064 5.9152517 0.57967806 -2.3501067 -11.862086 -4.0557375 3.83113 -3.9574165 -2.986462 0.3130895 0.1318543 2.536272 4.0731277 0.41716224 1.645889 2.6818295 -7.281351 1.2850074 4.9999948 -3.3698745 -1.3502741 -1.4381245 3.568657 -8.119169 3.9017725 4.8189077 -0.9480294 -2.5321136 -2.1472776 -2.0602517 4.4596863 3.2699404 -0.17283323 5.0222406 -1.8700453 -3.8760216 1.7913139 1.3480903 -0.98423845 3.937549 0.40394768 -5.1497917 2.9844084 -8.451535 -4.3618617 1.1254631 -5.4038 -4.974866 2.8844724 -2.0527534 1.1768829 -4.395069 6.297447 7.2145424 3.8038723 0.18349905 -5.0913177 -0.34961545 -1.4873229 1.5745124 -1.590339 -5.3275743 -0.40318388 -6.0325694 -6.018488 0.5421123 4.607898 -0.8134661 0.43373525 -1.7940506 -1.0547088 0.37613195 2.3736973 8.383076 0.100990206 4.7374945 -1.8720847 0.5587555 1.9998394 -8.657285 -0.85986555 -2.2920494 -1.4517287 -5.8464556 -3.9165144 2.706002 -7.790739 0.22746073 1.617474 1.6621301 1.7121625 4.9715576 3.4925146 -3.2491784 -1.0030537 10.287416 9.128195 0.23937632 4.4415965 4.4647717 3.9122472 0.8871965 -8.997851 -5.721358 -4.0127406 5.4140196 8.633495 -7.88321 0.5550211 -1.817059 8.914592 3.0717 -0.49500117 -1.386456 9.023668 -0.681455 1.8717301 -7.7804117 4.5877986 -5.9583025 4.170719 3.0149157	(2R,3S,4S)-leucodelphinidin is a flavan-3,3',4,4',5,5',7-heptol that has (2R,3S,4S) configuration. It has a role as a metabolite. It is a flavan-3,3',4,4',5,5',7-heptol, a leucoanthocyanidin and a (2R,3S,4S)-leucoanthocyanidin. It derives from a (+)-gallocatechin.
24139	-2.3895342 2.4886894 1.700867 -0.5906222 -0.0023625605 -9.514417 1.3134193 -0.54397714 5.3919687 2.7285616 0.044023693 -2.6759644 -3.8791823 1.5769348 1.7820392 -0.81183213 2.502133 -4.858117 -10.427918 4.8454523 -2.566097 -8.169686 -5.5465636 -2.7391694 -3.1832795 0.80971575 2.0980332 2.7594514 0.70945317 -3.5183504 1.3592594 -1.2803358 1.7536124 4.4093666 7.0637226 1.1622903 -2.7481346 4.456415 1.9549507 0.73002183 -4.6878524 2.2942905 -0.3643144 0.65860283 -1.9662951 0.16636229 -0.11122847 3.7278514 -0.90777415 9.94839 3.6119754 -1.2976162 5.060277 1.2400864 7.182804 -0.19296952 -1.6094099 5.2080183 -1.198385 -1.5851555 2.9281983 -3.3652995 1.7466964 2.1160655 -3.6509116 0.7372731 2.8326657 1.9741075 -0.8317853 -3.2678456 1.1119375 2.388716 -5.8733845 1.1866963 -0.36260915 -3.2825036 -8.028542 4.3780723 0.18791515 0.6706107 -4.9575143 -4.032303 -3.3111255 1.6928003 2.8176367 -1.5967536 4.429572 1.1478668 4.1972995 -0.9861815 -0.78141093 0.21684913 0.014266908 3.0055494 -1.0227264 -1.3174759 4.6637764 1.4691535 -0.58434075 -1.7709284 4.6170754 -0.32373637 -6.895726 -0.58312505 4.204742 1.0869894 -1.5859481 1.4328375 1.0480648 2.7855954 -4.189216 2.3334074 1.1868681 -1.0031775 6.5419326 -5.0311384 -1.5089059 3.3078954 4.4046717 4.2637634 3.7981455 1.2547712 -4.969064 -2.0230083 3.5124776 -7.9077578 7.8615484 4.4502296 -5.6851735 4.479141 0.2947562 3.614016 -6.8846593 8.155451 9.656055 1.267853 1.9192863 -1.6563878 9.428379 6.465983 -3.209531 -0.21127847 1.8407278 2.7936306 10.38215 -4.4505105 -3.825292 7.8067193 -6.163229 0.55419904 3.5770495 1.5944557 -5.4567695 2.628224 0.85207987 1.5451367 8.926274 4.465225 9.803854 -2.483292 -9.127996 0.35831553 -4.734627 -1.0998756 2.7009873 -1.6020905 12.565234 4.0521545 -5.8620715 0.19058362 3.6916332 5.5950007 4.415475 -0.40456074 -1.5427148 -0.067981854 7.468899 7.326001 -1.851719 -1.1559808 -4.5075107 0.567471 -4.903655 0.5524086 0.44250944 -1.5339332 0.96305656 -3.5278084 1.716937 -0.13654959 4.11954 2.4463367 1.5896364 2.6099663 0.2421253 3.616305 1.4500419 1.1158648 1.2657068 0.91535807 -0.15384239 -1.1117673 2.369291 6.0205817 1.7050968 -0.44227517 0.109394096 0.24374545 0.4385858 3.2904398 1.2363856 -0.6580711 -2.7861624 -1.1031452 -2.0470529 4.1813874 -1.774997 0.012355588 2.7124288 -2.5320885 -0.5735134 0.62211823 -1.5692356 5.1180906 -2.1943421 -4.0964537 -4.1314845 1.9630651 1.1365546 2.5801098 -0.18465893 0.91251594 0.18407953 0.93850946 -1.1968142 0.6519165 3.9900708 -0.42307568 -6.366741 -2.901871 -1.4131756 -0.16962144 -0.7347397 -1.4497095 3.7643442 0.9442687 0.9230909 -2.7900863 -1.7846203 -0.81477374 2.1991014 1.9290851 -2.9875643 2.97576 2.6658106 3.4460008 0.5822683 -6.379128 -2.782978 1.5557723 -2.763258 -3.3750663 0.8067634 -0.47951442 0.47161424 -1.3486683 3.4577773 2.9963455 5.304738 -1.3097458 0.47261316 0.2440975 0.973322 1.1859845 6.674268 6.626561 -1.0051247 -2.9420033 3.5406322 3.4672468 -0.8880101 -0.38700777 1.8617934 0.12394549 4.763951 -4.486267 -2.4115255 -1.2294692 5.7545424 1.9977856 3.6668916 -3.606781 8.487306 -1.1437019 1.4510517 -8.292404 -1.0234802 -1.2513547 4.329809 2.3067553	Chitin is an aminoglycan consisting of beta-(1->4)-linked N-acetyl-D-glucosamine residues. It has a role as a vulnerary, a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an aminoglycan and a N-acylglucosamine.
86583437	6.908344 22.399471 4.564561 -10.344214 8.699536 -26.886536 -3.569824 18.935818 2.4317954 14.5540495 16.776287 -19.955544 -1.3587742 6.690018 4.3349605 -10.444986 5.7723923 1.9686394 -37.531357 13.805994 -23.225674 -20.023327 -18.866453 -24.069681 -17.366375 11.827054 4.812019 21.712944 -10.740484 -16.799416 0.6256566 -2.6967776 3.0163114 19.604044 22.478998 11.276028 0.72139215 26.868116 -1.814817 7.599351 -14.127392 -4.532616 -5.4888024 -9.010832 -25.55879 -0.22682762 5.071531 2.7546349 -2.2852235 14.785497 23.361404 1.9231248 15.025713 14.276728 21.055382 -9.528447 4.5185165 -1.3454126 -7.508845 -15.036307 3.1328182 -19.737335 13.371102 24.465199 -0.75061196 -0.7988328 5.092293 0.23403873 6.7401824 3.3422341 0.3735547 6.7372684 -23.447248 13.552403 -2.1940246 3.4574804 -17.623852 12.9605465 6.277469 7.186447 -13.079925 -10.421742 0.1386098 12.9538965 3.3644292 -3.643187 15.5924 8.718028 23.88971 -13.369555 -2.917903 2.3420873 10.507721 2.6343687 -4.8776555 -0.9068471 14.487821 -3.0213857 9.187687 8.068874 13.577297 12.485511 -15.215415 -2.9630394 -5.795008 1.2998692 1.8413777 2.3326347 9.124426 27.58321 -20.668331 -0.7697535 -16.799175 -3.483911 14.448001 -4.0939784 -3.6969585 4.7214594 16.78837 19.204247 23.71313 2.1945376 -30.207056 -0.75511056 12.420042 -28.853537 32.084023 21.299429 -4.0685215 23.424276 20.5385 -3.161524 -20.25419 21.693428 30.677763 -2.101453 10.129877 2.6619787 35.324604 14.736517 -6.4577823 -4.833984 4.985437 20.092192 33.765038 -31.7101 -9.956545 31.90973 -28.70273 5.782437 18.230871 -0.0417163 -27.958723 6.694146 -11.168831 7.982433 24.075478 27.369043 32.403988 -11.910489 -19.814901 2.2572837 -25.821543 -14.438217 13.232424 -10.050453 34.08851 16.70531 -18.146896 2.301882 9.015626 17.599478 11.18889 -6.260459 -0.39746553 -6.9873786 32.871017 12.875513 -10.711253 -13.436855 2.6421566 -2.0180025 -9.979578 -0.49463874 20.520653 5.178599 -3.136788 -3.8807492 6.7072806 4.508152 16.762552 19.630594 0.594276 -5.327374 -5.4113765 8.76056 2.853454 1.1052619 0.37748998 -1.1524152 -11.971251 -11.028154 14.53925 18.079742 4.4764132 -2.3803363 2.569011 -3.5582933 12.014613 13.850991 2.4580538 4.307165 3.3588333 -2.4498057 0.7542732 11.65775 -10.918913 7.4991198 18.110155 -4.640548 -6.00784 -5.2372394 -10.585361 11.302458 -28.473206 -9.0127945 -9.403393 2.8096366 -2.8366778 3.3248336 -0.63727665 13.444258 -10.768378 -8.580872 0.2856396 1.8850056 24.968088 -3.2540143 -6.2101226 -4.3939285 5.179135 -1.920839 0.8745689 -6.825579 15.267674 0.046716668 2.532183 -11.172789 -6.645338 3.2004461 18.152224 7.5143394 4.4386706 3.1578438 -2.2592745 6.1762285 8.568993 -25.051123 -10.00601 -4.887564 -2.2733123 -12.984842 -4.7315617 -5.179578 10.372724 -3.5184345 9.32616 -2.141935 13.99984 -8.798569 -3.020882 2.9821267 12.870164 -1.2612494 23.12327 12.8252325 -6.4258113 -15.962713 4.6498194 -0.64138633 -2.2356164 -7.118694 -9.293559 -0.7887361 18.20682 -7.836559 0.40496916 -6.687813 13.297385 -2.130605 18.873062 -2.626257 19.172812 -6.3816414 4.0214987 -23.590937 1.5478361 8.079929 9.537376 11.068341	12-hydroxyoctadecanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxyoctadecanoic acid. It has a role as a plant metabolite. It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-hydroxyoctadecanoyl-CoA(4-).
51351684	-0.43984345 4.0476794 -2.4249682 -1.8958882 -1.5249982 -7.1113415 -3.8457942 2.8616905 0.3229764 3.4968033 8.769964 -7.808472 -0.58171123 5.5999393 2.1771433 -2.9261987 0.6949084 -0.56634504 -9.612831 3.6963696 -6.07752 -7.028888 -2.3847976 -3.0700102 -2.919757 -1.5398599 -0.816108 8.405717 -3.8370097 -5.2057247 -0.81443375 -3.603469 -0.2220903 5.2853827 2.9519868 5.192232 -1.6283919 4.259885 -2.08041 0.06522165 -2.4093628 1.9765053 4.133167 -2.0396173 -3.3992133 -1.7512227 6.853178 -2.977473 -2.953131 3.5791678 7.5382833 -0.9339702 4.9369817 4.4587193 -0.9904745 2.2898045 -2.3912218 0.09521001 -4.516201 -0.9340332 2.7413366 -1.6602523 -1.3319623 3.6337388 -3.6071005 1.7641788 5.6075153 3.9907017 0.49903935 0.7997118 -0.9268772 -2.0827873 -1.9357095 0.85737556 -1.0287144 -4.8839364 -4.288482 7.8909016 8.525006 6.743431 0.48554564 -4.094239 -0.9933162 3.3554735 0.24991845 -4.852208 -1.2482245 -0.4399175 8.212907 -0.64810383 0.071672246 -3.7105756 -2.735763 1.7979785 -2.2635822 4.3534393 5.2906694 -1.2669731 -5.1342444 0.16522525 -3.1587045 -2.9560075 -5.81482 0.36476856 1.7715439 1.619118 -2.8274841 -6.865431 1.3050376 3.5033505 -9.668012 -1.5407954 -1.2421235 -2.4224873 4.2086816 -0.6642937 -0.09803346 0.4002453 1.3676039 7.7109666 3.396751 0.2760361 -5.5028405 -6.207926 8.277583 -6.534398 8.427314 3.9483051 -1.0076269 3.4694362 2.8260424 -2.970113 -6.131852 3.5173888 3.6363146 2.6118727 3.0118198 -3.7601779 4.5377593 4.6619644 -1.2944691 -0.9915531 -2.0470946 2.6230083 9.431918 -4.282986 -3.9160924 6.5724587 -2.7637308 -3.049066 3.7439177 -5.2104692 -6.340591 -0.869351 2.486523 -0.7341359 3.3233705 0.44130278 1.1592695 -2.3977308 -2.575644 0.546334 -6.174691 -0.3592212 0.7393911 -2.20881 9.797418 5.482973 -8.38857 -6.6290817 3.7621346 4.2939963 5.0994463 -2.3444395 0.40286183 -2.9120238 7.3305335 4.8102055 -4.3175163 0.38629872 1.0164261 3.6951232 -6.4813824 -1.6520388 1.4653635 3.4095724 -6.315835 4.719883 1.7222672 0.4810732 6.300856 3.7863307 1.3484488 -2.2649593 -2.7339609 -3.1918426 5.3211203 0.41076812 -0.51293176 0.006559262 -3.2483943 -6.78199 3.995539 7.571649 2.2904968 2.5834255 3.019953 -2.3296518 5.417546 5.3282332 -2.8578916 2.8385007 -1.9295706 0.7655239 2.54049 0.36081856 -0.337261 0.14469793 -1.9441736 -1.0846684 0.8967523 -7.072541 -7.1064134 -1.7745346 -3.9889636 -3.5894907 6.7227235 -1.4497017 2.0118341 0.1301773 2.2093186 10.156442 2.3291407 -0.90089756 0.7603333 0.6376088 -1.163343 1.1077958 -1.8789941 -3.8182633 -0.6006866 -3.4670484 -3.4249969 1.2510748 -1.5748777 -1.9832033 5.4990764 0.5122385 -6.330339 -0.5733214 0.64296865 5.8906364 4.085972 -1.2775633 -6.285982 -0.21354648 3.8138266 -3.887304 1.0959611 -4.088209 0.2573642 -2.466528 -1.9612553 3.107657 -3.687121 -3.3061469 -0.21100977 2.5434988 2.9963202 3.4914234 3.9758396 -3.623424 0.809291 9.255294 11.420387 -3.405124 4.8283653 3.7708783 2.4689434 -2.7078261 -10.720998 -5.658311 -4.313105 7.4059887 6.3796268 -3.8279772 -0.3591267 0.08766334 6.87923 2.022011 7.8267484 -0.32227945 9.002627 -3.8063648 1.4751564 -5.6793923 -0.08297354 -1.1102045 2.3601408 4.514518	5,5-dimethyl-3-{[1-(4-nitrophenylsulfonyl)oxy]ethyl}-dihydro-2(3H)-furanone is a butan-4-olide having a [1-(4-nitrophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a C-nitro compound.
25244009	2.093013 5.787945 2.8730323 -1.2598987 -1.3548356 -11.882802 0.99741095 2.162231 5.5462627 2.7385314 1.654906 -2.755609 -5.136285 2.896329 0.8469127 -2.8091245 1.0239124 -2.6208322 -9.618452 5.4348903 -5.935723 -7.8320622 -6.593361 -3.0233297 -5.775986 1.8696327 0.9607085 2.4391997 -0.22917932 -2.6574583 -1.381181 -1.2980423 1.729973 4.8448143 9.075233 1.1428323 -0.1423749 4.279594 0.6300013 1.5093343 -6.953729 1.594905 -1.130215 -0.7780006 -2.2609434 2.2143252 1.3860917 0.8510936 -2.621069 6.191421 7.0319266 -2.199759 5.2226796 1.354187 8.257779 -0.0016846731 -1.0168663 1.8300673 -3.9288523 -0.8815726 3.1046233 -3.4478195 0.25679123 2.3588307 -1.770146 1.4756298 2.3339632 1.973025 0.7184701 -4.381158 1.2181096 3.6847456 -6.157047 0.62037337 -0.9517375 -3.1254892 -9.437948 4.0476313 -0.16233844 1.3466641 -3.4873161 -6.6029453 -2.878407 -0.2190707 1.4375235 -1.1911898 5.056264 3.3787405 2.60948 -0.52681327 -0.9970055 -0.3742115 -0.90431285 0.8198273 -3.1466267 -0.6171974 6.68522 0.76349187 1.2484871 -2.006576 5.413212 -0.40586 -6.307627 -1.1533332 1.6235281 0.33115578 -0.8890661 -1.3822674 2.2563555 2.3416133 -5.449113 0.83774686 1.8642015 -0.16015534 8.4562235 -2.7669172 -0.96436965 -0.018199801 5.969268 2.8898199 6.9742327 -0.60588425 -8.442636 -2.167201 2.3221548 -8.741234 8.120596 5.3899436 -4.7092533 4.264965 0.93061036 1.5708679 -5.904616 6.2939606 10.537625 2.8955426 6.2151937 -1.7496338 8.20066 5.7445464 -1.6944325 -0.6329689 0.8738772 3.1476505 10.578941 -4.6359487 -2.1054192 8.452352 -4.695759 1.2390629 5.0832458 2.125433 -5.747965 -1.9417943 0.8323382 3.2462633 8.655581 4.1990294 7.4196997 -2.3882196 -8.027096 2.7327366 -4.4148707 -1.3982643 2.3921347 -4.3568234 12.706045 3.025372 -7.144054 0.026574656 4.609703 6.1111135 3.890051 -1.3568425 -0.9063507 -0.34131005 6.254269 5.434272 2.7792964 -0.4990915 -3.6249053 1.6935122 -5.8293185 -1.179381 -0.2763756 -3.0074613 1.5188979 -3.2205062 1.4050373 -0.046349436 4.0443735 5.141253 2.055891 3.099631 -3.166576 2.4324343 2.7098167 0.38869834 -2.092314 -0.4956538 -3.0150657 -1.4262835 4.2173147 8.209387 2.548929 1.4315886 0.23309588 2.1577392 2.8803918 6.3352914 0.19121443 -1.1725823 -4.1109524 -0.61228615 -1.6000074 1.854207 -1.0782993 0.40715346 3.8514907 -1.0492198 -1.99918 -2.9966705 -1.6169076 4.38986 -1.9090354 -6.403412 -2.3530939 0.072239 0.66528296 0.024749175 -0.6158197 3.6447752 0.66684675 1.2179585 -0.070161626 -0.18006386 6.4807887 -2.2157972 -3.627602 -2.1653764 -0.041175164 -1.2561382 -2.21575 -1.4689138 5.6372643 0.25195917 0.5491109 -0.44931424 0.060089096 -1.8924842 2.8154464 1.0915186 -2.565375 2.5614266 2.9074557 5.121935 0.5893052 -7.6466575 -1.5622104 1.442908 -2.256275 -1.3639673 2.294944 -0.059127405 1.0401464 -1.5854865 2.0338762 1.0210719 4.3918405 -0.86289704 0.03478968 2.5037105 3.8988428 -0.032088146 7.6645284 6.0732417 1.2969093 -5.531454 1.025586 3.1975758 2.2027798 -3.372578 -1.5912997 -1.4265312 4.3485556 -4.883649 -1.5865455 -3.4274552 4.0122538 1.0480927 4.4899836 -1.7931843 6.7765303 -1.9774541 1.2091998 -6.25694 -2.6856463 -0.7659694 5.0952477 2.6021261	1-phosphonato-alpha-D-galacturonate(3-) is an organophosphate oxoanion resulting from the deprotonation of the carboxy group and the phosphate OH groups of 1-phospho-alpha-D-galacturonic acid. The major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1-phospho-alpha-D-galacturonic acid.
6036	-1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.89427507 -0.4571319 1.7572788 3.8593316 7.545863 0.11872052 -2.4125793 3.7183156 1.2534652 0.17531255 -5.4087896 1.0559 -0.6964599 0.7958391 -1.3773451 0.7096687 -0.14201486 3.1361682 -0.5684628 9.074286 2.7178292 -1.064693 4.224936 -0.11589483 6.032211 0.3599074 -1.8449875 4.0479484 -1.1982366 -0.97284716 1.9360437 -3.4271555 0.6351646 2.1406019 -2.4334824 -0.36924893 1.4457883 2.3597217 -1.4898887 -3.8250897 0.83372426 2.2832036 -3.2370467 1.6747096 0.6369018 -2.9157455 -6.160848 4.872903 -0.6743826 0.33341017 -2.712529 -3.5046206 -2.3173387 0.97600293 1.6644205 -0.36976314 4.60444 0.9596788 2.910897 -1.4240137 -0.06993558 -0.78417253 -0.31337667 0.9069892 0.01797679 -1.9344947 3.7202973 2.0272882 -0.36222535 -1.5592698 3.6487482 -0.15771426 -6.056624 -0.10489564 4.7414985 1.7653673 -0.0411831 2.4088786 1.1345751 0.9208749 -3.1538086 2.5762546 2.6935856 -1.5936732 6.2054887 -4.611996 -1.9129487 2.029637 4.404167 3.541838 4.1274447 1.0170959 -5.503815 -1.7741355 1.8548543 -7.432173 5.904198 3.490244 -5.6513567 3.4573843 -0.3612526 2.3106759 -4.507795 5.924845 9.438262 1.7965736 2.7950568 -1.3577588 6.595126 5.620881 -3.5353339 0.499804 2.4746945 1.5446899 9.424361 -2.2379448 -4.084373 6.288948 -5.583689 1.0914161 4.485253 1.3720514 -4.5514464 1.5466398 -0.04251372 2.610386 8.102542 3.7223926 8.0387945 -2.2040548 -7.20256 0.879198 -3.29351 -0.70237607 2.272645 -1.0627543 12.39417 2.739331 -3.7806983 -0.18390805 3.2849743 4.9247007 3.609856 -1.1673666 -1.2562557 1.0555104 5.0718493 4.9609466 -0.97143203 0.27070075 -4.855925 0.6226642 -4.5762296 -0.17859958 0.4124117 -2.0239792 2.2633224 -4.032306 1.1068101 -0.7790195 3.218712 2.3639793 0.85369736 2.855102 0.11155828 3.9168859 0.826236 0.88211995 0.78067905 0.53074414 0.94873923 -0.30156142 2.342614 5.0309176 2.2396626 -0.36234218 -1.1282576 0.13889243 0.4751948 3.5242124 1.4259079 -0.20208713 -3.4690852 -1.2372059 -2.4289038 3.2937708 -1.0099214 0.65236235 2.393159 -3.534786 -1.0307045 -1.3500531 -0.08057825 4.578143 -1.4160458 -4.7064366 -3.8999352 0.6326652 2.259227 0.98684424 0.6889367 0.8485177 1.377669 1.9307419 -1.8011537 -0.078072906 4.805495 -0.0595655 -5.429142 -2.4854827 -2.484081 -1.4712324 -1.359119 -0.029992566 3.997549 1.4011773 0.41795748 -2.6859906 -1.0497562 -0.97160554 1.5695366 1.6045095 -3.4086199 2.766197 3.7704492 3.8212574 -0.018625818 -6.3183203 -3.3438964 1.8223343 -3.575338 -2.5662289 1.286201 0.42281973 0.38957804 -1.5661783 3.6549575 1.5081291 3.7210643 -0.13664731 0.35740387 0.64518446 -0.1132935 0.28093746 6.514836 6.9969416 -0.063946865 -2.8872454 2.816795 2.6920795 0.5747527 -1.5123596 0.72966444 -0.5380582 4.3168406 -3.8776772 -2.730922 -2.1146104 5.309679 2.2633517 1.3087183 -2.4138224 7.7249427 -0.41117314 1.4908564 -6.2473183 -0.27934635 -1.5836881 3.5184205 1.8361593	D-galactopyranose is a galactopyranose having D-configuration. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-galactose and a galactopyranose.
167865	11.551493 15.064554 -10.127069 0.5734203 -10.800923 3.6614792 -10.690531 3.22158 -6.8137007 4.386966 9.011497 -10.673706 -3.013586 16.664835 -9.637687 3.6675415 14.936975 7.0090246 -0.84910226 7.4420247 -13.066075 4.234701 -16.421926 -3.4827285 -6.2477627 0.3805587 -1.0343478 16.406807 -3.253221 -1.2512362 1.2155653 -0.36082393 4.2384195 9.5565815 12.977359 -2.7831163 0.6055305 -5.004083 -3.4067388 -0.13259411 -8.209447 -1.1036501 10.179991 -0.7032793 -1.9894187 0.10835251 7.2137046 -7.7897005 -7.9561167 -4.8313875 8.950448 -1.4159284 -0.7337915 2.0372534 -6.0676093 7.4958596 0.9502387 0.61104286 -8.739644 0.525496 6.899045 -2.3264964 -6.336985 4.9169383 0.95901906 3.8917122 2.2340953 11.951461 1.5574206 -3.050196 -0.85057235 4.251402 2.0336642 -10.47171 9.681728 -10.804211 1.1753653 18.82116 15.639076 10.082984 -8.377303 -13.6793995 -2.4690082 15.528371 8.381773 -11.73217 3.6912644 -3.914211 30.18741 -17.04203 2.1196537 -4.0656886 -8.418583 4.9457746 -15.818291 18.076183 -7.92306 -5.690921 -6.883186 3.8107338 -0.40296954 -17.959488 -16.08871 -2.869884 10.118195 0.7267281 -7.1800733 -7.791157 -9.330613 13.85856 -7.1620455 -3.9188266 3.7615292 2.8516295 16.866196 -6.870738 -3.2635477 -6.566163 12.664174 10.141245 -2.4308724 0.47654217 -15.530418 -5.138043 12.896984 -11.881319 19.555796 8.418689 5.619627 16.847445 8.002987 2.840519 -22.407507 11.109506 19.897982 3.9047952 15.961213 6.3962317 5.753396 13.820708 0.83988166 -4.0791116 3.9548929 17.195518 0.778506 3.2173762 -11.104495 18.113035 2.1538904 -0.4049737 -5.8294344 -0.3982521 -12.611675 -4.121496 -1.7206523 -9.387687 9.026071 0.28286174 3.6993937 -5.3301725 -5.3907194 2.0390759 -27.715395 -6.999402 -8.315123 -16.559464 14.679871 5.2631526 -3.2964082 -7.646845 -11.1833105 -1.6003546 8.277896 -5.186985 -1.0942404 -3.3110344 -9.902976 10.275807 -1.7338754 9.072746 6.13811 3.5192661 -9.467539 1.0036546 10.092784 -6.9358234 3.0739422 6.0071893 -2.721781 4.9732404 13.560474 9.364287 16.536606 -7.312393 -14.504313 4.478092 6.084151 -4.501 -3.0310495 3.4638286 8.511319 -7.4226646 7.6302004 11.301091 7.735193 14.06371 6.731449 -4.7082496 -1.6002489 12.68722 6.248965 -2.0733614 1.9189998 4.7066717 14.495626 -3.1176503 3.064036 -16.773945 -10.808533 6.8532104 14.483001 -13.856871 -6.89687 -9.73033 -5.844874 -10.63513 3.1988697 -11.188654 -7.038293 -3.1893246 -9.485773 -5.6015277 9.426845 1.4488919 3.2759607 5.220899 1.6670287 2.4591281 7.8672376 -7.914015 -5.0980625 -19.748125 -17.614532 3.2706473 -10.695806 -4.214438 12.305618 9.865448 -4.936991 0.08775851 15.45681 8.225713 8.282709 1.3759651 -10.478123 8.169446 11.275382 -13.050632 3.5524745 -9.304901 -12.653441 2.293109 -11.7388115 5.9184713 -18.168177 -8.903009 -3.7822585 -3.6202831 13.470815 9.932485 3.8056068 -0.0057878047 -3.4487276 13.19485 12.25555 -10.8127165 -3.5091462 -8.466418 -14.882618 -13.769797 -20.6908 -11.643563 -13.894422 3.8655717 6.402254 -15.074306 -9.468915 -4.4821787 7.862266 4.669655 1.2919331 -4.591959 13.516179 -1.4735297 0.15998079 -12.685489 3.8824017 -6.4107537 -6.0002403 7.2828946	Desferrioxamine E(3-) is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine E. It has a role as a siderophore. It is a conjugate base of a desferrioxamine E.
131953101	3.7505412 11.2239895 5.1757674 -9.149656 1.1598485 -10.110537 -3.847001 6.8368564 -3.9528024 5.475147 10.695802 -8.736748 0.5146915 -1.935556 -0.8990383 -4.6474037 0.656815 6.31825 -15.28919 2.7581265 -8.0577965 -5.807062 -1.7017174 -13.872133 -6.1099954 6.8678937 0.73587567 11.583126 -7.1866508 -8.556667 1.1714803 -6.872855 -4.159076 7.419367 12.708907 8.061564 -4.2922277 16.452003 -2.623186 5.8191166 -4.03851 -8.577833 -2.572061 -6.3186865 -12.4534025 1.5121751 -0.6487481 5.026922 -2.3366246 8.202053 11.51018 4.4650164 8.424732 5.7952795 7.647552 -9.031309 1.6113715 -0.040250808 -3.0548172 -6.368374 -0.5214714 -13.345212 4.05917 15.610546 4.8105936 0.93837786 3.2998142 -2.7086222 6.7389917 -2.4040427 0.25228342 2.0243437 -7.619038 6.369617 -3.758184 1.7331978 -5.321953 9.111721 3.2280195 3.6879122 -8.133707 -2.6487489 0.27171588 6.9839745 2.4922519 -0.8278182 7.4171014 6.716043 16.957016 -7.4353194 2.061607 4.717276 6.7759423 -2.2318954 -1.5071784 0.7455175 4.7071157 -0.25046772 6.589007 6.5700607 8.880442 5.770037 -7.9734564 -2.8758378 -10.226312 3.0252118 0.8368548 1.43291 4.683042 11.174234 -6.8733716 1.9044904 -10.973479 -2.7292907 4.6352468 0.91099524 -6.5471067 4.068829 8.359739 9.698612 15.31491 3.9171464 -10.042587 -0.574932 6.8289886 -19.626534 12.389808 16.677639 -0.5369849 10.693992 12.792062 -5.6418824 -7.6716585 7.490171 12.730515 -3.1160793 5.132581 3.3062592 19.344666 2.8339055 -8.151396 -0.43689233 0.10022985 6.6608067 16.956438 -19.885918 -3.7790017 16.704498 -12.057172 2.318305 4.9169774 1.4152551 -12.496415 2.344351 -4.3157153 5.0888357 8.850973 15.551039 20.015188 -3.217466 -13.841951 2.6640904 -8.107021 -8.71476 10.073944 -0.9966731 11.501944 9.317358 -9.0464525 9.654147 6.91467 12.013239 0.3880171 -0.61988044 -4.599319 -1.2911215 19.646084 8.3389845 -10.38855 -14.041724 -0.31763345 1.6725818 -7.4592185 1.8660609 7.9129148 4.6429086 -0.41544527 1.0595225 7.0772266 8.639371 3.6108835 17.804443 -1.7381102 -0.86501414 -0.83267343 2.6622686 4.7000732 6.5292535 3.0477161 1.833534 -8.383754 -1.2990996 6.225455 6.92305 5.2039413 -5.994494 0.0062693954 -0.91935945 1.9175426 3.9677927 -4.17424 -1.2206931 3.6352348 -9.380968 -2.4521322 -0.15388937 -6.0168085 -1.1554419 14.927829 -4.757028 -4.931415 7.1067805 -5.706078 8.142119 -21.616179 0.60824 -7.516395 2.0870416 -6.5982246 7.317194 2.914421 5.1991525 -5.4968443 -6.901156 3.021709 -0.84524167 15.628601 -0.9359759 -8.45514 -2.0754633 -0.019494116 -2.5578003 4.2917485 -5.8308487 8.186008 3.996855 -0.30495083 -2.4109364 -3.308929 10.460219 8.358673 0.5044182 -0.4453798 0.9135491 3.402106 -4.046341 7.878271 -11.374213 -7.58465 -2.961243 2.9163525 -7.427291 1.3520633 -5.0221286 8.872602 -1.0457783 2.2339957 -5.2312517 10.066384 -6.5617237 -4.466209 -1.6927042 1.4414542 -0.3502484 6.8176775 18.096159 -3.835892 -9.526849 8.609888 -2.797283 -3.4551146 -0.89861584 -5.5530324 -2.126311 12.727726 2.6470351 1.8031856 -4.146081 8.652225 5.0227942 10.381771 1.5419719 9.870817 -4.2530956 5.948169 -9.966669 1.3221594 0.91648006 5.28759 7.6771903	(R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-) is an anionic phospholipid that is the conjugate base of (R,R)-2-oleoylglycero-1-phospho-1'-glycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol. It is an enantiomer of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-).
73110	-5.120193 11.618071 -6.3631816 0.14475465 0.17899984 -14.019612 -9.269177 2.6400542 5.965653 -1.4872152 4.858052 -11.231274 -4.6813188 19.14641 5.5052724 -2.5372152 9.214858 -0.20687938 -26.268026 10.409735 -8.424009 -8.082634 -2.5273674 -8.265407 -3.64136 -1.8501287 -1.9613953 10.774922 -1.4006824 -6.0151544 -2.4701495 -2.3149395 10.539566 9.716118 8.865297 6.9563336 0.43261716 4.1493654 1.6886001 -2.4612951 -3.2802987 2.6240277 -2.0822449 -8.927819 -2.4672115 -2.2017848 10.071933 -3.1804235 0.33036813 8.465231 10.514693 -2.5821555 9.212734 7.521607 2.329772 -0.64901227 -7.1986156 -7.066406 -10.6301 -3.6095715 -0.21228915 0.39423257 -0.57833606 5.154886 -7.0409617 2.9941232 1.2912766 11.077996 -3.4106038 0.8686624 1.8713145 5.5827875 -5.1169777 -1.7763022 -1.8580389 -5.8830085 -9.215951 14.78836 12.677198 15.025317 -0.4967743 -9.780218 -0.008242369 3.1299245 -1.605411 -1.5497407 4.590244 -1.0449349 11.509767 -5.7902117 -2.7486684 -6.766851 1.1610787 2.3239825 -0.3158117 3.8651226 1.2595716 2.328702 -7.2662215 -0.7980184 0.6895407 -6.3142357 -15.98825 -2.185481 11.48562 1.731134 4.8436127 -3.2917647 0.4562642 2.8032236 -5.3550196 -5.0736136 -4.134508 -5.4105515 15.6665125 -8.604222 2.3794036 0.9453976 7.846691 11.415258 8.302069 -3.2036943 -16.10266 -3.7689574 11.981654 -13.723335 14.918431 6.6917186 -5.017336 8.088632 7.1643004 0.72307 -15.863515 10.157548 22.671938 6.575379 2.3440773 -5.771846 7.0775476 17.2204 -4.6294227 -4.422999 0.53152966 7.700758 18.970303 -5.598458 -5.815429 10.718367 -13.514765 0.56934065 14.075438 -2.6256711 -25.289675 3.2315824 -1.5222441 0.22707167 16.102892 3.3408656 3.209149 -12.110738 -6.7421503 1.4211462 -12.323172 -3.4185903 9.660581 -10.269821 25.80029 8.286331 -9.155023 -6.681398 -2.1172802 3.0915995 13.30756 -7.2936034 3.8966136 -4.6981134 7.0576296 1.8070297 -3.318342 4.7697043 4.5391674 -0.8356971 -8.323195 -5.9332623 7.2223725 -7.7324405 -8.527435 3.463961 1.3644234 -3.1718647 13.3197775 0.97571546 0.45215076 -0.54861987 -8.48223 0.80882776 4.964985 -6.7807484 -3.560134 -1.6761752 5.314732 -13.691016 5.017497 7.571689 3.7258778 5.260766 -0.3452126 -6.532666 9.361561 3.8425345 -1.8240458 11.971186 -0.09366766 2.109542 6.6480937 4.038889 -1.1448718 4.820653 -3.4717114 -5.199629 3.2775207 -17.657337 -5.8151317 -3.1012049 -8.673433 -6.283662 5.3549 -10.230911 7.1618342 -7.2221613 4.853234 12.093145 6.07846 -0.0945849 -5.618609 -1.8949168 4.194846 0.22784995 -1.8908535 -1.6740656 -0.3964601 -14.0157585 -6.197487 1.7485989 1.6103151 -2.6629694 8.477684 -0.19199103 -5.6289787 0.70131516 7.643584 6.7243247 4.1249604 0.13281764 -4.033175 2.4611506 5.7769327 -12.321703 0.8086306 -8.286906 -3.4656556 -6.9660625 -10.063869 6.952124 -10.643204 -1.4295254 0.07951631 2.7464736 4.617827 6.401962 7.6076226 -4.1184597 0.8563854 12.845079 19.277708 -0.48840088 6.5519 5.0391 1.1493759 -2.6714983 -13.528304 -12.564025 -9.264982 8.9396105 7.6487823 -7.7819986 1.0383979 -2.4126177 11.260668 -0.9814798 0.3464408 1.1474599 16.57321 -7.104273 7.3683567 -6.410621 2.4056427 1.4068333 3.0505223 5.7519608	Rebeccamycin is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is a N-glycosyl compound, an indolocarbazole, an organochlorine compound and an organic heterohexacyclic compound.
60961	-0.2881645 7.4702234 1.4224585 -1.785959 3.288999 -12.076473 -5.7704377 4.6919193 6.539248 4.591964 3.2804134 -9.025625 -4.3060484 8.994462 4.551634 -1.2088127 2.348444 -2.9713867 -15.951278 4.8284225 -6.1399183 -5.2686834 -10.052699 -3.0373433 -5.5870776 0.46675655 -2.386593 4.5572724 1.3798842 -6.27514 3.1803656 1.8128594 2.655965 2.854008 9.661683 -0.3662777 -0.22611031 5.6119223 3.9634006 -3.3392982 -5.8689785 0.675354 -1.7310599 -0.645418 -4.2334437 -0.5481834 1.5603102 2.2538853 1.0612602 7.2425137 5.40333 -2.2988524 4.5916867 3.025815 5.3156533 -1.4617281 -1.0797827 -0.9308235 -3.1029434 -4.2911253 0.07662123 -3.4179344 2.6699877 1.3389132 -4.48888 -0.78454363 0.9062474 2.1383507 -1.0347029 1.1138265 -0.043923736 0.47294462 -5.539257 0.7224567 -1.4716401 0.22670236 -6.532301 6.8139787 1.9677876 2.7366927 -1.614837 -3.6700478 1.0723909 4.8081408 0.3774881 0.6844707 6.6520486 1.1293193 4.481702 -6.1357265 -1.4077468 -3.4550173 1.2003647 -1.5905122 -1.2868357 -1.6918417 2.7106862 1.0136393 -1.4605594 -1.4591687 1.3804651 -0.19025159 -7.0771422 1.1432014 5.1240396 -0.11520043 3.2948418 1.1851064 1.5134788 5.1257734 -4.9627705 1.108165 -0.6649619 -4.1171503 9.606086 -3.93748 -0.051559664 2.4510376 9.109966 5.8972936 7.679691 -1.2489451 -11.629644 -0.3334906 6.3462143 -7.3747888 13.053035 4.0751143 -3.5953605 5.9503846 1.3113898 2.4217606 -7.358922 8.502955 13.854708 2.6575186 2.421213 -2.511965 9.557918 8.845537 -0.22458565 -1.9023113 4.720043 5.4670353 11.067139 -4.35076 -4.572706 10.622717 -11.006 0.914654 8.140139 -0.26514688 -11.285836 0.92394537 -2.3652844 1.5708247 9.966571 6.2427325 8.88097 -4.561305 -3.785834 -1.1268586 -8.6415415 -3.4662209 2.3816833 -6.0077715 17.01885 3.9563756 -1.9741571 -1.3673241 1.9953626 -0.97925675 8.031225 -5.1580486 2.502498 -0.8455491 3.363316 0.10933474 2.2517786 2.0925992 -2.4373715 -0.4056251 -0.6923781 -3.894326 6.7204494 -2.7956023 -0.7317678 -2.9745219 -0.46665192 -3.6881518 9.866715 -0.54999083 -1.0107193 0.32448822 -3.1485984 2.4066236 -3.0019836 -3.802461 0.45260626 -1.174413 3.292747 -3.070558 4.238587 6.8312926 2.0739894 1.4727008 0.7995506 -5.2407994 4.8365436 4.8760767 1.7959247 3.6157298 -0.5907459 5.8987265 -0.7907035 7.4628806 2.4890823 4.5977535 0.33244792 -3.7186463 0.044148237 -12.015287 -3.314521 2.2605112 -4.4414682 -5.8359685 -1.4047544 -3.7807057 3.7533655 -3.6330204 -1.1753755 3.9978454 0.6170087 0.20647424 -1.4233991 1.3983592 6.225282 0.20251295 -1.9580344 -2.6716151 0.030977815 -5.655687 -4.2324977 0.030228846 4.0698967 0.61436665 1.2755615 -3.6593845 -1.6994392 -2.923841 4.29967 4.327265 2.2904677 0.41873455 1.82268 5.6513066 -0.8181471 -10.50591 -3.8806667 -2.3148425 -4.502631 -2.9261723 0.19371092 3.5583167 -0.83845836 -2.2235203 1.5382657 2.7719204 0.818797 1.3697343 0.8483627 3.1212091 2.9743695 0.57589996 11.241661 1.9061633 3.2112021 -2.842251 -0.17321342 2.579845 1.2291286 -3.453882 0.7603364 -0.13588035 3.6164262 -6.799198 -2.0316694 -4.461323 3.2615776 -2.5891898 3.3404882 -0.2624722 7.489954 -2.9642715 1.2106768 -6.522363 -0.50720304 0.8961191 0.0025887936 1.2154262	Adenosine is a ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond. It has a role as an anti-arrhythmia drug, a vasodilator agent, an analgesic, a human metabolite and a fundamental metabolite. It is a purines D-ribonucleoside and a member of adenosines. It derives from an adenine.
129626787	3.6598916 12.660493 -0.53896916 -0.1300658 1.4679334 -17.23537 1.6673183 8.42219 11.528047 4.486808 7.371624 -7.1766458 -5.3193355 14.66617 3.4321942 -3.3815553 6.9707212 -3.3228524 -25.731798 12.026915 -10.466476 -16.428291 -12.154458 -4.2248297 -11.169783 1.0439622 0.32245463 10.758114 -1.6959281 -10.104472 -0.032567944 -1.2843498 3.1153655 10.04549 18.087606 4.5777025 1.0465679 9.914194 -3.0977342 -1.5786242 -8.273605 4.380714 0.375974 -5.26613 -7.2660646 1.5937606 4.385811 1.2762284 0.62192404 8.256408 13.311697 -5.696856 9.531733 3.8471715 12.951061 -3.8613892 -4.51365 0.2792324 -9.501558 -2.264287 4.3154154 -3.080302 3.5462878 7.5924835 -6.0720935 1.8336459 3.8904047 6.611844 4.701768 -7.3770456 2.4614687 5.243462 -13.732077 3.9225044 -0.7761155 -2.992538 -17.233488 10.007094 4.929746 6.3466434 -8.679673 -10.02845 0.11566642 3.712673 -0.83931834 -3.174852 10.744791 2.92593 9.123449 -6.512459 -3.9313955 1.627259 2.3555186 2.455635 -7.7561088 1.0347372 10.437065 -0.6339357 3.513808 -2.5116389 6.6904907 -0.14419726 -13.855668 -1.6417003 7.4018903 0.2377981 0.9400733 -5.0257087 2.3971136 9.549203 -11.861258 -0.62293935 -0.39548528 -1.2429428 14.588938 -4.616131 -1.2374827 0.6213341 10.892883 6.7158403 12.411877 0.5402379 -17.283169 -4.1504197 9.222894 -20.002434 19.935757 8.396769 -5.93358 11.372471 4.945567 3.1022482 -16.918936 15.279916 21.538086 2.6173017 11.783303 -1.4697591 14.9055195 17.078447 0.30036023 -3.5622919 -0.55139303 7.166462 21.410484 -6.4396424 -4.4217863 20.724194 -13.571175 0.017077647 10.797665 4.832444 -19.082235 -0.66680294 -0.6649927 3.5967538 16.529684 10.860761 13.625498 -7.751731 -13.39926 2.4264014 -17.566526 -1.3118782 5.620111 -8.164145 22.981466 9.448852 -14.145225 -3.897027 8.023346 10.294749 8.819135 -4.6694713 -2.1043966 -3.8387642 15.300929 9.698493 5.060354 2.4334786 -6.101729 2.3670702 -7.15339 -1.1652744 2.8247373 -5.471543 0.09041159 -4.502909 1.7433169 -3.3350697 8.5346575 8.076084 2.9525094 1.2276174 -4.293642 6.07212 2.0979571 -3.5741289 -3.4644544 2.1384885 -4.3588786 -6.546231 7.1907363 13.166412 7.379695 5.134101 -0.07692557 -2.8733552 5.668618 9.065795 3.6599374 -0.30222264 -5.470062 2.222872 -4.6860147 5.0498323 1.7788045 3.5798175 4.6640925 -5.240007 -4.7403336 -6.2300878 -4.7890353 4.847702 -6.285212 -10.680299 -6.5251775 -3.0043852 2.1216154 -2.1353698 -0.40516484 6.0224543 1.5190431 1.4821277 -3.9500132 -1.5706317 10.477088 -2.9543257 -7.1635036 -5.5545425 0.33257058 -5.401778 -4.462494 -4.3123097 8.849795 0.38285398 3.0781298 -3.1574337 -1.9129934 -1.9643219 5.7224336 5.4746885 0.6055016 3.69769 2.7048063 8.121128 1.1979388 -14.694064 -4.309876 1.6528496 -4.345795 -2.5720015 -2.5335402 -1.3478415 0.72051907 -4.0440836 4.638544 1.8266252 6.0618143 -0.70250475 2.2805152 2.2697246 4.9716744 -4.1654153 13.630293 8.348087 2.8912237 -8.404999 4.135414 4.776279 0.75913835 -7.617994 -4.776418 2.5126305 7.727387 -10.731651 -4.30927 -5.896471 8.676716 1.4595768 2.5363648 -5.9736757 15.998392 -6.1383696 1.6445174 -11.287152 -6.091117 0.86321867 3.4858794 5.967112	DTDP-4-formamido-4,6-dideoxy-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose. Major microspecies at pH 7.3. It is a conjugate base of a dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose.
135922733	6.1212645 34.36675 -11.98593 -16.78461 4.5390825 -37.18267 -22.002878 25.992868 12.0106735 24.917568 20.825117 -51.142548 -8.060318 27.656128 7.2397738 -24.524149 22.259068 -9.155239 -66.10618 11.782632 -16.813255 -35.111217 -34.462444 -14.631115 -24.175951 20.405361 -1.4107674 35.26647 -7.3889365 -40.415646 2.2329845 -0.34761983 5.2913976 31.041359 36.45549 3.1420789 -12.981291 29.740164 7.514003 2.4828773 -22.274782 3.2615657 -0.54211897 -27.538605 -37.785633 -3.8112564 -1.2266722 6.068932 -4.0008554 22.875107 22.833126 -15.346762 18.82432 22.227959 22.817518 6.4128413 6.041418 -6.7026086 -18.077625 -17.781343 19.9497 -17.442835 5.5077205 20.795774 -23.05765 -6.4783235 16.042313 28.431108 -0.6431245 1.0494142 3.3116612 10.121739 -50.363674 -3.220437 -1.0209358 -4.7781425 -18.136387 21.878977 18.29271 32.879772 -7.914894 -23.891487 -10.331708 31.13889 8.055854 2.073992 20.86284 10.732023 19.963469 -24.342005 -16.212282 2.182621 7.645482 -2.932945 -11.404839 8.468456 14.762214 -0.53419435 -8.432372 -3.1932259 13.29676 -20.556421 -34.709152 -1.6285547 14.556347 -0.8399665 15.901729 -15.084376 0.10192162 35.98782 -20.993128 8.229065 -21.91076 -13.031201 37.17588 -9.544569 14.189998 -4.560485 22.820084 34.244476 28.8644 -7.9265513 -39.109974 -1.0832314 18.471897 -41.804684 55.86227 17.654718 -4.98522 34.65244 24.730696 -6.158697 -31.977661 26.374285 56.204174 7.7929707 12.824944 12.709816 60.108093 39.633694 -9.374309 -18.132063 2.598571 24.103525 36.03581 -33.049614 -21.982637 42.91275 -45.73629 3.628702 18.665112 3.7236118 -60.570213 -1.4526603 -9.532872 1.1760303 46.802826 38.16666 42.26027 -32.141983 -25.494396 2.338687 -32.233543 -24.064535 7.8806696 -23.449034 57.974533 24.153822 -20.463179 -5.1414003 -0.8124958 7.8771687 24.243082 -7.906885 5.4651957 -18.201136 22.859015 21.081406 -0.26462415 -1.4853066 -0.3767987 -4.368611 -17.02275 -17.816023 32.056316 -8.947553 -24.083221 10.767905 12.459402 2.373084 52.99154 23.480215 -0.31351495 -11.058556 -13.009898 10.914748 11.843989 -5.5680203 8.276789 -3.523304 -11.448772 -17.232994 15.09768 35.785336 -5.336649 -0.21261169 14.966949 -9.645287 21.358816 24.521727 6.7675095 27.076317 4.7725134 -0.04660645 17.633886 16.2766 -2.979547 10.786113 13.123138 2.0880075 10.8632145 -38.330486 -25.585424 13.494244 -38.72603 -17.49415 -0.76104033 -18.776922 0.58336174 -6.803855 -1.610707 18.889383 -15.201 -26.600649 5.0635304 17.793282 45.080494 -9.90836 3.6533332 -20.118462 9.911507 1.5553243 -24.099987 3.5237598 -1.3580726 -19.454432 8.609943 3.2079983 -0.5990618 -6.5193677 32.976383 11.305725 -11.770818 12.238697 4.980172 35.098236 18.351976 -32.721237 -5.7071385 -24.741459 -9.498341 -28.342165 -11.693557 15.776864 3.4487603 4.073618 9.942841 9.667678 10.666518 -10.299259 -12.761684 18.984615 22.000849 12.191303 32.166695 5.018712 5.4599977 -2.8326669 -6.73291 -9.064085 -7.054048 -15.487662 -1.7186122 -8.471659 16.578838 -22.501587 -12.865786 -5.3347216 23.50723 -21.361904 25.31696 -9.611079 37.594093 -3.5650468 -3.297128 -40.996048 11.176453 11.703122 10.3410425 26.427574	Adenosylcobinamide guanosyl diphosphate is a cobalt corrinoid consisting of cobinamide guanosyl diphosphate having a 5'-adenosyl group attached to the central cobalt atom. It has a role as an Escherichia coli metabolite. It is a member of adenosines, a guanosine 5'-phosphate and a cobalt corrinoid. It is a conjugate acid of an adenosylcobinamide guanosyl diphosphate(1-).
71752411	1.8675647 3.4430003 1.9811091 -6.518264 2.2696476 -6.336199 -3.258975 3.355649 -5.9989176 4.1714587 7.460092 -7.5708437 2.471044 1.3893517 -0.61681587 -4.8055987 -0.77455163 3.8423011 -11.862668 1.0508919 -4.0351944 -5.609101 0.46677876 -9.174256 -3.8150058 6.3914824 0.4498125 11.1357355 -4.4485145 -8.587658 -0.5791627 -7.128256 -2.4112644 4.7322125 7.85448 6.644667 -3.5221481 13.496636 0.10481584 8.53231 -2.870516 -6.993277 -2.1286848 -2.2669075 -11.113861 1.9351902 0.68347776 0.971125 -0.756142 3.73463 7.9271803 2.1898236 7.594114 3.0081642 5.9797854 -6.1779547 2.1567068 -0.94730663 -1.0379789 -4.2366133 0.04030852 -9.443389 1.9360591 10.234078 2.4453468 2.6061273 1.5598725 -1.0130267 5.0729527 -5.245277 0.7815758 1.375594 -6.497106 4.4482293 -1.9231269 1.8209157 -5.0701222 4.7711806 2.370206 4.3100424 -5.2062793 -1.0051819 -0.84148246 6.9788723 2.3467014 -1.4121484 2.4729872 3.3161137 9.604874 -4.1650457 -0.49463385 4.4842033 6.316465 -0.9725715 -2.0530138 1.0860142 3.066081 0.7596939 3.8548298 4.181392 4.408537 1.8327934 -3.480755 -1.6692617 -10.580939 3.4862847 -0.33473045 -3.1094732 4.3951335 9.4626 -6.4960895 1.8091741 -10.835497 -2.11674 1.9708431 4.4531755 -1.3008523 4.91487 5.0338707 7.0309443 11.841085 0.053737663 -2.5191798 -0.35171947 3.3985205 -18.43987 9.989432 13.955232 -0.74897575 7.787239 10.42771 -6.8402405 -5.1271014 3.3149204 6.105685 -0.61005336 3.035175 1.3267969 14.371553 1.7930723 -6.380953 1.6081725 0.5384687 4.46917 11.1673155 -14.000816 -1.6663433 8.890844 -7.640466 0.43769437 1.7208369 -0.7320601 -11.99151 2.2242622 -3.7385998 3.813931 3.7556634 8.751702 14.918275 -1.9123684 -10.330608 6.228064 -3.9547436 -8.242401 6.990399 -2.384459 3.9356074 10.511437 -3.746572 7.5698023 5.286901 9.833981 -0.15192012 5.1376643 -0.76037014 0.48698455 15.037729 4.6176114 -9.633986 -11.123913 3.5063403 1.7779125 -5.2814307 -2.580101 6.9985538 3.2395356 -7.5880203 2.7973576 3.6405892 7.990157 6.6272306 14.609666 -0.62569374 -2.4702554 -0.29280576 1.075011 2.9269965 6.942735 4.5271854 1.3576491 -5.8929477 -0.5830574 2.9448166 1.6936711 3.2274072 -3.7759423 2.126169 -0.7836298 3.4275017 2.065603 -4.727827 0.2626945 3.1973786 -7.097843 0.39203206 -0.77833164 -4.481477 -1.8618133 8.595632 -2.6126542 -2.522538 7.898089 -5.761939 4.0808697 -15.706132 0.83232284 -5.2172637 0.8479888 -4.456214 4.6398954 5.345943 3.7142017 -4.704498 -6.8337607 4.703955 1.4945416 11.042234 -1.8075489 -5.974316 -1.0863496 -1.3481776 0.12068718 2.8430834 -2.6145833 2.6606565 1.6209298 -0.055811554 0.63023174 -3.9887612 6.298809 5.818266 2.8423185 -1.3055066 1.5658375 1.558058 -2.1286254 7.9609623 -4.271404 -4.946061 -4.964827 4.514622 -6.524653 -0.9642037 -4.780953 6.62303 2.7062626 1.8815492 -5.2822723 7.834946 -2.700062 -5.690962 -2.352414 4.591635 5.832491 2.5018632 8.731757 -1.6156609 -2.5539854 4.0913095 -6.6275225 -5.627239 0.7548728 -3.150411 -0.41202512 6.8904786 5.078041 3.9547765 -3.987041 4.684601 2.8251097 10.2850895 4.2758703 5.877235 -3.2609303 3.7414613 -8.409305 1.3200033 3.6797252 4.282689 4.9577203	O-[(5Z)-tetradecenoyl]-L-carnitine is an O-tetradecenoyl-L-carnitine in which the acyl group is specified as (5Z)-tetradecenoyl. It has a role as a human metabolite. It derives from a cis-tetradec-5-enoic acid.
8478	-0.023308933 1.6550602 -0.32957956 -4.1767836 1.7686031 -1.7845184 -5.159594 3.9669435 -6.687357 5.53418 8.466617 -5.367176 2.0045633 10.998371 4.4648767 -4.870649 5.785144 1.9822106 -13.770184 2.6032538 -6.578807 -3.1217504 -0.09948445 -10.692197 -5.1268764 -0.41232386 -1.113899 15.151743 -5.6574826 -6.1488237 -0.72989726 -1.3998656 3.1134038 6.4482646 2.9570842 6.6856384 5.6788106 8.133741 -2.8199387 1.0235462 -3.9901915 0.58615434 1.1273308 -6.7840147 -6.601285 -2.322253 11.821259 -5.6902375 0.16717833 4.4415293 9.060726 -0.93467253 7.645993 -1.0459762 0.8077947 0.24805276 -1.9257334 -6.382544 -4.342409 -3.138741 1.739545 -4.560758 2.2063625 7.6037498 1.802085 1.6093897 0.27047276 -3.7417464 1.1673694 2.2928383 -2.7407453 4.7401247 -4.806655 7.2730618 0.1126968 2.5010087 -7.0861645 6.371604 5.416719 5.7720313 0.80944276 0.43831557 2.5535562 1.851798 -2.4210863 -3.678021 5.455403 -1.0863276 13.966754 -1.3499863 -3.4346342 -6.9833555 4.179407 0.84549356 1.1789061 3.6090584 3.3094506 2.257229 -1.0545338 4.0328107 -1.0322828 0.37894458 -0.081049465 -2.051062 -2.5840242 2.696318 -0.57124823 -4.3379946 5.665316 10.898017 -8.898313 -6.0477543 -12.470921 -4.6869493 4.0933027 1.2192217 3.5250924 1.3253529 -0.5001662 8.145994 3.54187 -1.4338472 -4.8282423 -0.4270391 4.871389 -17.27678 9.936737 10.529738 1.6399095 8.230113 9.3744 -6.60735 -7.851609 3.2268283 3.2909837 5.2394214 -2.491406 -0.7296493 5.899846 2.811604 -9.417626 1.3546565 2.5383842 4.344384 15.180941 -14.0523815 -2.42106 6.779571 -10.390985 3.9191647 9.354109 -7.2851434 -14.505642 4.651442 -5.3378677 3.2313244 -0.15563275 4.5594244 8.514272 -6.801972 -0.7041247 2.286754 -7.6815996 -6.0779576 6.241422 -0.15447669 10.336579 10.254827 -4.1634502 -0.6322307 7.1445923 6.010763 4.4860907 0.0027526915 4.8505344 -6.378458 12.217034 2.536662 -11.161154 -3.7394462 9.966587 -1.1031657 -5.262049 -4.486905 5.39191 1.1284488 -9.197789 5.3480186 -2.6019096 2.115716 9.254034 2.6522155 -1.6530495 -4.305254 0.46561763 -1.0278383 -0.47367746 -0.38975072 1.30282 2.330242 -2.2539463 -8.911541 2.260297 1.3886435 0.07470511 1.0412279 -2.8177063 -3.409639 5.828613 3.0269942 -2.1714122 5.6088877 1.0015688 -0.4733234 3.0716588 4.839674 -4.747885 8.093842 3.6765916 -0.3961335 5.1531935 -7.1572876 -7.475603 -4.518349 -13.475291 -2.07523 3.8609142 -1.7526201 3.1882064 -1.2903945 4.5816016 11.691182 1.1439906 -3.8728085 -0.6117394 0.9624665 1.6350021 0.9142239 -0.69357526 -2.294977 2.6962485 -1.0385555 1.831315 -3.4080129 0.37184596 0.49158382 4.428267 -0.5385641 -6.39913 4.3717675 0.26340443 12.299206 10.498006 0.17495777 -6.3545494 -0.70545006 2.760743 -7.2065587 -0.7561196 -6.396827 0.31250304 0.30426162 -7.1323934 -3.2696466 0.151559 -1.7147479 -1.1327572 -0.61232865 2.6792712 3.1773925 0.31671175 -4.2163663 4.1134496 7.261235 13.151236 -3.8496494 -1.0718321 4.1988096 1.3393514 -2.2365358 -8.821795 -9.215748 -11.9133415 4.921253 7.109605 -0.791982 4.063739 -3.2341936 7.218911 3.012617 5.590478 5.5432777 11.614178 -6.0873556 5.376161 -9.324876 -1.1826159 8.255717 1.5804429 3.9330587	Benzethonium chloride is a (synthetic) quaternary ammonium salt that is benzyldimethylamine in which the nitrogen is quaternised by a 2-{2-[p-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl group, with chloride as the counter-ion. An antiseptic and disinfectant, it is active against a broad spectrum of bacteria, fungi, moulds and viruses. It has a role as an antiseptic drug, a disinfectant, an antibacterial agent, an antiviral agent and an antifungal agent. It is a quaternary ammonium salt, a chloride salt and an aromatic ether.
56927921	-8.8120165 30.716787 17.932762 -1.0722536 3.9915075 -81.1658 8.725786 -1.6269884 50.024868 16.329176 -3.2016158 -20.890255 -39.38286 28.953344 21.533014 -12.12303 21.204664 -33.85217 -97.84498 46.357803 -22.7808 -58.826687 -44.815075 -20.436964 -38.60573 10.118687 9.27709 24.08486 6.6453557 -23.140917 8.707 -6.230971 12.934477 35.27389 69.97974 -1.2410622 -20.090736 41.363182 9.413392 -0.46553534 -46.41453 15.190657 -8.473289 5.3005185 -11.836748 1.186413 -3.9088469 28.081442 -4.075799 84.80578 28.481411 -12.506797 39.883846 4.723233 61.706093 1.2393591 -16.053654 37.873417 -15.527879 -8.367467 16.620178 -30.28702 2.1214042 22.693056 -23.47581 -2.0440145 16.13733 16.527168 -3.8618867 -32.151505 2.8578486 19.074636 -37.571804 19.475058 1.9519181 -25.861048 -67.22395 47.233757 -5.963666 9.42398 -35.077785 -29.233253 -20.53401 10.601367 21.227028 -7.379009 37.760525 11.591741 31.00341 -15.337292 -4.0561104 -2.5120952 -1.6087884 11.550706 -5.9302945 -21.969643 34.818462 12.59948 0.5557164 -14.633686 38.11088 -2.37314 -55.375614 -1.6999621 37.26904 18.230494 -1.971984 6.4751 7.8335905 18.286104 -28.20019 26.082514 18.173115 -9.317833 59.576054 -38.06699 -19.02756 19.304548 42.709152 31.900547 39.53472 13.544438 -48.61979 -14.704002 24.84336 -80.51268 63.600372 31.593908 -50.256523 32.202885 -0.92966413 15.425285 -46.82001 64.47764 87.02326 19.813723 22.96543 -13.427121 59.23063 54.793045 -34.391285 0.6413888 16.295273 16.437687 90.121895 -28.989376 -32.063557 64.92879 -50.941055 10.292085 38.372013 16.999575 -37.851334 14.585765 -1.6060807 26.652552 73.66264 41.02884 78.823555 -17.072704 -73.13244 4.3652062 -34.22668 -1.9828442 24.486877 -10.32197 114.76117 29.639942 -41.56288 -0.39141273 32.252094 44.261845 33.35232 -11.925512 -12.568794 4.2205734 51.13485 48.414185 -11.6903715 -6.1440115 -44.263046 10.149478 -39.92008 0.08685182 5.475422 -15.395196 14.667193 -34.783672 13.014012 -5.438938 26.222002 21.607065 9.024928 27.990223 3.3356416 31.240702 5.933701 3.8168526 8.099165 9.372868 4.2667427 -5.827637 22.42088 53.841255 22.851767 -4.822173 -11.933833 2.1410975 -2.859729 33.789265 8.769221 -10.836398 -32.740406 -17.086967 -22.106112 33.80028 -8.882828 1.412232 20.41048 -26.70602 -10.202704 -6.1225147 -0.9496689 38.191086 -15.777487 -40.17525 -40.087406 11.068795 20.553173 18.25669 1.4169438 10.2294445 13.019912 7.0270753 -10.28206 5.3390007 46.893757 -2.8910685 -55.976154 -24.946827 -14.342699 -7.9078794 -2.3464665 -8.646061 35.163265 10.6105175 5.619844 -30.04963 -9.652405 -8.014432 12.783047 13.408245 -26.324373 22.381224 28.354322 35.837948 -0.97086406 -60.885303 -28.087627 15.166953 -30.1944 -25.84383 11.755306 -4.264144 8.939443 -18.459398 29.534786 20.998066 38.45301 -7.549826 3.8979015 4.1023636 4.198313 2.476254 62.854015 59.058613 -5.1942906 -28.369345 29.872679 25.917791 4.9429193 -14.073037 7.2254667 -0.07367578 40.223396 -36.12485 -24.204426 -17.943464 49.039555 14.075781 17.564014 -22.720669 70.58794 -4.863074 19.83027 -57.701073 -9.871406 -15.977967 33.36106 15.706958	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is a branched ten-membered mannooligosaccharide derivative consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a glucosamine oligosaccharide, a mannooligosaccharide derivative and a N-glycan derivative.
46878530	0.37587044 4.2628226 -0.027603276 -2.239551 0.43590638 -1.5424576 -4.392524 3.1271892 -3.8181822 2.8124392 4.536483 -5.3593636 0.80465806 5.1915345 0.088150874 -2.8206592 2.7881525 1.6483631 -6.1178584 1.9636134 -2.818603 -1.6465652 -1.978063 -4.8654404 -1.57692 0.51985854 0.660114 4.776169 -3.2264605 -3.45091 0.23601624 -1.5861707 0.39183462 2.209376 2.652811 4.208528 1.6181734 2.7361004 -1.2052938 1.9877788 -1.5137606 -2.6324697 1.3264838 -1.2166644 -2.916352 1.6807905 3.533418 -1.1562144 0.54426104 1.3505616 3.5299737 0.51989114 2.1681504 1.8100407 -1.4951454 -1.6515925 -0.895204 -3.289803 -2.0247073 -1.133913 -1.1987087 -2.6802459 0.6314606 3.6725144 0.41062206 1.5763147 -0.36730453 -0.51077104 0.26293448 -0.6264796 1.2355806 -0.55712223 -0.8392274 0.74057895 -1.4039844 -0.19476868 -1.0381228 4.4458947 2.7860067 2.6829743 -1.0373017 -2.2331831 1.4536557 1.7665466 -0.6332685 -0.554216 1.9261035 0.053508967 5.3001966 -2.6915138 -0.56825906 0.2513099 1.6455717 -1.0453757 -0.0012761801 1.4658684 0.16241413 0.35068622 -0.6563307 1.8630822 0.33336744 -0.4666312 -3.702296 -0.78970283 -1.2830005 1.602138 1.4162655 0.5047919 1.0191556 1.9748741 -2.0171092 -0.6979621 -3.3803303 -3.064041 2.5288749 -1.9116267 0.18654549 2.2910213 1.7726581 4.1955857 2.4487982 1.0423243 -3.163146 0.19756751 1.8036349 -4.681389 3.6912336 3.7859762 0.992426 1.785328 4.403576 -0.3830957 -4.2185817 1.489598 4.22645 1.179565 1.2121832 -0.85333216 4.976787 3.0200856 -1.8567098 0.9338104 0.555045 2.433843 5.254371 -4.8466835 -2.2089767 4.1796727 -3.4291816 0.9233811 3.8398745 -1.4361745 -5.6029315 0.47952414 -1.0823526 -0.13799062 2.8847127 2.883663 3.9570835 -1.8762422 -3.2749693 1.7228127 -3.2624416 -2.85205 3.8362625 -1.6675177 4.8674026 2.4497347 -1.541438 0.64584345 1.1690501 2.4292526 2.2661116 -1.0578417 -0.6611053 -0.69352853 3.6111846 1.5412891 -3.7146745 -2.627605 2.4940329 -0.6999472 -2.9702203 -0.3394881 2.3197877 -0.7604198 -1.1001825 1.2042649 0.10206977 0.60591185 3.183983 2.3628974 -0.46291623 0.12267549 -1.2564379 0.6031583 -0.5690928 -0.0871225 0.8444509 0.8809615 0.18835033 -3.3904316 0.08875627 1.6083019 0.52162826 1.0793538 0.6448728 -0.79173607 3.1733747 1.7383581 -0.42108205 2.3600953 2.8311787 -1.0492167 1.0692356 -1.1273296 -0.85583544 0.47761583 0.6643224 -2.1730711 -0.27290824 -1.3752142 -3.7047281 0.5712284 -4.7392983 0.9147511 0.9153448 -1.3856585 -0.6943608 -0.96652704 -0.1689929 1.8626438 0.12397848 -1.3076531 -0.04427038 -1.1207346 1.0167449 0.03078311 -0.39831853 0.12592329 -0.5750699 -3.751971 -0.7816036 -0.6483605 2.4000807 0.073189676 1.7067505 1.1356773 -2.376875 3.169675 2.692497 1.8452495 2.4503415 0.26444256 -1.0353826 -2.7361832 2.510666 -3.2640393 -1.571417 -3.0399222 0.5888487 -2.7977502 -2.6868293 -0.6889031 -1.363065 0.83369374 0.94032294 -0.47515392 2.4822643 1.5897715 0.10482899 -1.6335948 -0.155007 2.4588978 3.8772376 0.8253591 0.7771729 1.3684136 1.2063494 -0.5915778 -4.6561975 -1.5764569 -3.033799 1.4391648 3.704393 -0.55391824 1.1753598 -0.63552153 2.6833959 2.147047 1.525863 1.6266217 4.902877 -1.0274618 1.7018713 -2.467382 0.517211 0.5938191 1.3430429 2.094002	1-butylpyrraline is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a butyl group.
53477502	4.871362 11.005949 0.8482322 -6.043965 -3.5857499 -6.653826 -7.975394 0.80582154 -12.526257 8.889466 14.9538145 -6.794717 5.8412185 4.3773627 3.55022 -4.169897 7.585713 6.296368 -14.885843 4.8317814 -0.8734274 -2.5791159 0.46840763 -8.772424 -7.4359746 5.2187624 4.502313 13.193513 -5.5095468 -7.0908346 -0.46969247 -5.623248 -5.156917 4.975575 16.282755 8.99141 1.065443 7.477351 0.19438222 5.4802604 2.932199 -8.320069 -1.9694078 -0.54621506 -8.770513 4.3512373 0.05465679 1.60607 -3.8119662 3.4118128 9.120751 7.252355 7.2755113 6.6053677 1.4011233 -4.9385805 -3.2720277 2.199132 1.3373928 -5.8348694 1.2929485 -9.851449 -1.2298197 11.991523 2.198062 0.9081493 3.7887921 0.19191755 5.4111595 -12.33786 7.0767 -1.4687312 -5.1434226 0.29666862 -0.9434445 4.072139 -5.103978 9.445656 5.1589413 3.6243114 -3.5658197 1.7481205 3.5472798 12.771846 2.401023 -1.9036653 -3.9386017 -2.0749524 11.228503 -8.75145 3.2263167 2.2259846 9.310139 -3.0785098 -2.7606456 0.92384136 -2.016652 1.1249105 -0.56717193 3.1514163 4.8478594 -0.44049537 -6.669393 -2.25449 -6.881256 6.596953 -2.954053 2.3514712 4.7553506 6.690903 -5.505563 -0.7035348 -13.03604 -6.9956203 -1.9277695 2.3674495 -10.153578 9.841879 6.5224276 10.277379 14.301848 -0.45025355 5.890083 2.2760975 11.199738 -19.908651 10.63746 14.627042 -7.4001603 10.952065 10.242927 -7.0797887 -5.021857 1.8638396 9.243124 -6.4890876 3.1772745 -0.48622817 12.7392 5.088391 -1.7807711 0.20226595 4.3772187 5.675488 9.069192 -16.353802 -4.2571063 9.402697 -7.921611 -2.3107378 -2.5105174 -3.6916418 -12.245259 3.4941206 -0.7167381 -0.13421158 -1.7988688 9.621722 14.91702 -3.6610584 -11.485479 8.3859215 0.6863654 -4.9109073 10.495679 1.3610091 2.5916698 11.04987 -2.633134 5.2188053 -1.7953637 9.0557575 -0.55305934 4.229074 -1.1736923 4.1473303 13.065612 3.220418 -5.671368 -3.9276845 1.2115831 2.8347008 -7.249543 -0.8222964 7.974229 2.6905048 -5.8564973 -2.9167743 4.366604 7.156999 2.9367437 11.231956 2.5146894 -3.5975952 5.092302 7.823878 8.942536 3.1690536 7.1521735 2.8466046 2.6494818 3.201968 1.4419138 -1.6354825 4.230663 -4.839698 1.2358716 -7.8359203 5.206237 -4.0336957 -2.1719735 4.4884067 9.100711 -9.53786 5.9353437 -4.563972 2.8954418 -9.041476 6.020384 -4.8267736 -3.8349292 11.002991 -6.1448317 4.218562 -16.28137 5.9566045 -9.925596 -1.097543 -4.523197 6.2561545 6.46352 1.9434917 1.0697384 -5.698103 4.2924566 -1.4626048 8.617666 -4.5751557 -9.639329 -10.116581 -4.3688145 -1.6774042 1.7468379 -3.9539287 -0.2870842 5.997274 -4.6517587 0.45400414 -5.147865 13.038618 10.200938 3.027125 -0.9860406 2.7571104 4.7438707 -7.3740754 11.800437 -0.6244965 -10.738853 -6.452115 6.3192425 -5.604717 -5.6124663 -4.7547474 1.2230368 3.812059 10.901089 -3.68602 9.34979 -2.7232966 -5.315438 -1.9353541 -0.82122356 2.2185266 -1.9523 14.030061 -0.35014477 4.117184 8.25149 -5.5472994 -8.930238 9.287707 -3.5163848 4.4649544 7.8970666 8.678859 0.74889946 -4.5137267 8.438011 8.711585 4.7478476 1.3911208 5.1681232 -2.1367404 3.2414098 0.084502384 1.131751 2.2421865 1.549484 1.1078215	17(R)-HDoHE is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosa-4,7,10,13,15,19-hexaenoic acid carrying a hydroxy substituent at the 17R-position. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 17(R)-HDoHE(1-). It is an enantiomer of a 17(S)-HDoHE.
70681	3.4951894 2.3659594 2.6909277 -3.0105197 5.8660574 -0.2649163 -2.9777174 2.7003477 -5.5382557 3.1789362 7.428948 -7.3687773 2.3577783 1.944387 -0.671786 -5.2798934 -1.8671765 2.3199444 -7.8406954 -0.42207676 -2.483475 -3.1514928 1.06899 -6.100648 -1.5566657 4.0829673 -1.8641143 4.8500075 -4.225831 -6.456047 0.6640613 -5.5982924 -1.795091 3.3384502 4.6665163 3.320464 -1.5717196 10.674165 -0.69713175 4.5873 -2.530884 -6.8322153 -1.101572 -2.3631525 -7.15566 2.1839318 0.6323124 -0.07627656 1.1289562 2.352001 4.1294823 0.5348408 3.9433455 2.5584173 1.8820413 -4.661546 1.2868602 -2.2235947 -0.5940381 -3.1926727 -0.43806842 -7.622601 1.9482049 8.714829 5.868108 2.1328454 -1.8297105 -3.3340669 2.058925 -1.4554572 -1.1284854 -3.0221283 -3.461305 3.0283637 0.32287678 2.063675 -1.0144043 4.7272086 0.95859104 1.0239699 -3.0970607 0.20204805 0.27161384 5.7167788 -0.39731833 0.14079532 3.6147156 1.0397148 8.520688 -2.5890434 1.321267 4.9041786 3.168055 -2.0263107 -0.31143796 1.6763111 2.5782187 1.2174939 5.2988634 4.704463 3.0912006 3.489937 -1.80188 1.7097586 -6.994455 5.0951467 2.9336882 -0.52919924 1.5965077 7.817011 -4.7095413 2.7915905 -6.41692 -2.5515966 2.4735553 4.1472535 -0.42587322 3.2167268 3.127215 5.302396 9.031498 0.97204304 -4.448901 -0.33049095 2.1765409 -12.4636755 6.336713 6.650562 2.4209645 5.794001 7.400754 -5.753977 -4.328239 4.0655193 4.1167583 0.27256876 4.328885 2.015895 8.732786 0.633177 -5.5708795 3.0326517 0.2971804 0.9385382 7.184554 -7.571271 -1.9560934 6.9699802 -4.271707 2.7537985 1.2705467 -0.08995938 -6.5339866 2.0087326 -4.973718 2.0651498 2.6154833 6.3622913 10.017656 -0.7535331 -3.9886959 2.9314537 -5.5862556 -4.6553473 7.5014186 -0.045640312 3.3572133 6.226588 -2.954389 5.7614026 6.3025537 9.696078 -1.0009401 2.9453273 -2.083073 1.5812968 10.745848 3.084348 -7.6925 -9.539592 -0.25765753 2.4939802 -3.3112268 -2.0003252 6.4539266 1.508524 -3.5101545 1.9198825 1.8149767 4.387694 2.4175053 10.321649 -2.7993844 0.8874462 0.8981929 0.32251805 0.5711695 3.7081406 2.839467 2.1321766 -2.0550504 -1.9834361 1.026644 1.8294132 2.10706 -2.8614843 0.09065912 -0.96415734 0.22300895 2.4568489 -5.093709 -0.89274454 4.1148734 -4.6729107 -0.8917138 0.8644128 -3.1349628 -0.36887997 4.127843 -2.4618592 -2.786309 3.285873 -3.323282 1.8634883 -11.562162 -0.37399703 -5.010953 -2.2506778 -1.0756739 2.1897168 1.7003515 1.9341173 -1.4623181 -3.8121808 2.4954443 1.3174901 7.5173874 -0.6698744 -5.1055646 0.48229694 -0.7760931 -1.4020123 3.380232 -1.3699845 2.5834696 1.9780818 3.5005407 -0.5834739 -3.3512251 4.185965 2.2015207 2.9632497 1.2553821 1.7447762 1.5952464 -2.0018573 3.1926868 -2.4780495 -4.736675 -5.2257776 3.9779625 -1.9102681 -2.8620653 -4.7638316 7.2765346 1.0718174 0.15292166 -4.3157663 6.136322 -0.18692335 -1.0893087 -4.596346 2.1327727 1.7012103 1.0228317 4.968077 -1.6271733 -0.652668 5.3917136 -2.7125223 -1.4475044 -1.3247988 -3.0269706 -0.035995305 6.388553 3.7570028 2.9828222 -1.8542619 2.4237537 3.147234 5.8361626 3.6566513 4.6208277 -3.3300624 4.8273335 -6.3577213 -0.38575453 2.2987618 1.8366964 2.8458142	Tetrabutylammonium chloride is an organic chloride salt comprising of a tetrabutylammonium cation and chloride anion. It is a tetrabutylammonium salt and an organic chloride salt.
523497	-3.3650353 1.5157623 0.17345086 -1.1352805 0.1680092 -3.4448602 -4.669515 -1.878673 -0.9639699 1.0905455 5.0847793 -4.7530255 0.94325435 7.978379 3.3215213 -0.35859817 1.9442312 0.20624611 -6.233891 4.451702 -0.6805345 -0.50764835 1.3510638 -3.9684823 -1.8814489 -0.5783515 -1.650879 6.3894553 -1.2069439 -0.81305265 2.2288244 -0.9419084 1.9491967 2.8226147 0.21883842 2.6691527 -0.09867285 1.7753493 0.15645847 -1.4321795 -0.2515662 2.9993513 -0.54010844 -4.2159038 1.6438941 -5.8799386 3.951822 -4.225974 1.7295165 2.4767818 3.6649702 -2.1138701 2.3796966 2.0000286 -0.04070895 0.6456644 -1.0390579 -2.5075316 -3.0133076 -1.7645625 -3.1832206 -1.4856249 -2.6084867 4.159073 0.9709412 -2.3147435 0.20497341 -0.790108 1.0829437 2.1079361 -0.20790099 0.20049724 -0.6265311 1.9099758 -1.3270534 -0.7556944 -4.240521 6.038919 3.2035136 4.4700947 -0.71425766 -2.353297 -0.052326977 -0.70946556 1.1041769 -0.969331 -1.8714528 -2.110743 7.1313 -1.780674 -2.7444441 -1.8702071 1.9745709 -0.0039272606 2.2282073 1.4398649 1.4831138 0.3731967 0.072514385 -0.39775676 0.21996161 -3.687639 -2.8537846 -2.2366703 0.8845636 2.633192 1.2885703 -6.0647206 1.1011341 2.7885668 -1.9293861 -2.0695522 -4.57122 -1.202376 3.8760743 -1.126563 1.8825775 0.7694604 0.34428614 0.6779718 2.6276283 0.36640182 -1.8337166 0.40003958 4.238286 -6.457929 4.0810423 2.4116814 -1.9846812 1.8210194 2.6689692 0.49894267 -4.5370936 2.5602255 4.056204 3.099562 -0.40186948 0.2253595 2.7809656 3.368583 -3.1780736 0.0872948 -2.659432 0.02617094 5.0779185 -6.088242 -1.0720682 1.0329682 -3.04232 2.6650655 3.9185357 -1.5311396 -6.2625866 1.8035176 -1.4602252 3.229902 3.1233523 0.75738347 3.0187483 -4.3448505 -4.4451356 -0.33074558 -1.9626635 -1.4994743 5.296804 -2.105742 5.9827433 4.0237613 -2.7350276 -0.45823056 3.023894 1.3667344 3.0432806 -0.16360009 2.0431094 -2.2625072 2.914254 2.2711077 -3.8642042 -0.9042912 2.7834651 0.25933462 -2.4776802 -1.943783 3.1993384 -1.3955507 -3.2496426 2.4599214 0.21519032 1.2724565 0.8697617 -1.7318146 1.4183941 -1.3543398 -1.0272422 -0.32086933 0.8291957 -1.8919768 1.1448021 -0.13554649 0.659484 -1.9357213 1.3503687 2.3283513 0.6173933 0.2940496 -1.3404355 0.6875475 2.3095932 2.5751538 -2.1195045 1.9378835 0.77595073 -1.219588 1.7197359 0.7985718 -1.6452675 3.5088382 0.7644918 -0.7677975 3.2282214 -4.6347556 -3.425913 0.78243303 -4.2371354 -0.8873335 4.5152926 -0.57600826 -0.6208986 -2.2539349 1.6951735 6.0031147 -0.8280773 -2.9215882 -0.74201775 1.2763836 -0.7470514 0.20761421 -0.8698085 0.27151275 -0.004029259 -0.8864095 -0.17794777 -0.56276125 0.5184108 -1.3078645 2.2266505 -0.45797566 -1.3810978 0.44458902 -1.3174382 1.9185073 3.5715687 -0.89725155 -2.0729697 -0.717522 0.021367595 -3.1879847 0.46412337 -2.3827426 -1.3773346 -2.4576566 -3.0885465 2.1115875 -1.7172961 -0.49199942 -2.480746 0.96300316 -0.66989315 2.3637767 0.6732727 -2.650718 1.047976 3.1802368 6.2334447 -2.3021083 1.977977 2.0738852 2.2273202 0.1560207 -5.4118743 -3.4534981 -5.620467 4.155742 4.159394 -1.3122352 4.248358 0.020986468 2.7616923 -0.96214414 1.0999358 1.1651723 5.283498 -2.4818296 2.2699082 -1.9858458 -1.0533618 -0.45560527 0.49214125 4.807697	Veratryl alcohol methyl ether is a dimethoxybenzene that is the methyl ether derivative of veratryl alcohol. It derives from a (3,4-dimethoxyphenyl)methanol.
24208700	-3.6902473 10.064434 -2.6297839 -5.764674 4.414989 -9.745711 -17.691177 3.1434047 -2.9076843 -0.81384057 11.868836 -9.105149 0.11947406 8.218309 2.729099 2.0098014 -0.46046263 2.3174999 -17.534521 6.9860525 -10.877073 -4.3621964 -1.0150318 -9.336876 -2.050728 1.4788045 -4.7587633 11.089035 -1.7419157 -6.7707434 -2.7477095 -6.0192733 8.957705 5.704034 -0.6333918 8.639123 6.0128117 2.7777097 0.40152365 -1.5599501 -7.262298 -4.427367 4.1390247 -6.4806423 -4.4966125 -3.8455703 11.316016 -9.70035 -3.4399118 3.0909867 9.2860775 0.4280936 10.865401 3.9615114 2.0804448 2.082009 -5.04554 -5.1563764 -9.087265 -0.4642383 -1.889 -1.1876345 2.4613667 5.693766 -0.8809125 2.3972967 2.131234 2.8227146 -1.0297081 4.747026 1.8791015 6.8686223 1.3568826 -0.18015966 -5.343639 0.36576265 -1.6632379 7.497481 12.54141 9.07091 3.0969393 -4.724474 2.0151362 -2.7515674 -2.6329162 -3.615201 2.3545716 4.064565 13.895056 -0.41717267 -2.567243 -9.086893 2.237916 2.7884865 -0.7319234 5.260501 -4.0188084 2.4260843 -9.05285 0.9391575 0.7014272 -1.1540684 -9.620461 -5.866237 1.4600487 0.029410452 1.164625 -3.2118483 1.8458902 5.421155 -4.7352233 -11.590169 -4.700006 -4.4195614 6.83267 -4.3626833 2.367268 3.7421107 0.23061657 6.062925 5.5887203 -7.83426 -9.230329 -2.9241958 7.5401344 -6.1406307 9.033106 7.2433133 2.3032112 2.055695 4.15733 -3.0667562 -12.013147 8.332222 10.4750595 6.7790318 -0.45998242 -5.151674 7.40367 4.1269817 2.726714 1.2928429 1.3332875 0.7585008 10.76342 -15.503094 -3.418323 9.224548 -10.24402 0.9016999 10.690736 -3.9198909 -11.303716 -1.2676532 2.4750853 1.6380795 10.328048 1.0166475 -1.6038352 -6.544813 -0.59028035 -2.1190002 -10.801327 -5.535133 2.8274333 -8.650562 19.466644 5.8261504 -5.833331 -2.3179286 -1.627527 -2.0215864 11.256146 -6.5659747 6.498327 -7.954855 7.540771 -4.61979 -6.747433 -0.09452715 6.94895 0.86228967 -7.1639204 -5.1090736 9.694022 2.412316 -9.598596 5.3884716 -3.4139192 -1.3938153 15.809398 2.2226684 -2.2681794 -4.0028524 -8.146094 -3.385608 1.8619826 -6.7457404 -3.369065 -4.332887 3.6266067 -12.634978 5.708563 2.494199 2.182274 2.7685523 -0.982706 -3.6034172 8.527621 2.7405405 -5.777636 9.81123 5.45322 4.832523 4.6033354 0.22514045 -4.494623 2.1921494 -3.5375288 -1.546656 8.221441 -16.136168 -9.005898 -3.842668 -6.806314 0.5007113 8.300409 -12.662479 4.6407557 -7.0376177 4.7468243 12.361424 5.3278766 0.38435733 -1.3529538 0.9278495 1.1305509 4.0622983 -1.5210061 5.857608 1.806292 -9.879898 -4.92003 4.6697865 -0.48670554 -2.612979 9.557698 1.7911731 -9.362379 0.7841547 3.396191 8.210578 9.072061 -5.327348 -8.709077 -4.2265744 5.5620117 -4.6495867 0.21173333 -8.247366 1.3061002 1.1023017 -3.1179879 6.8530655 -7.5427876 -4.312192 -3.3286245 1.2791313 1.9772322 6.223165 3.457777 -4.511829 3.3719087 11.05723 20.10751 -7.303799 6.0873103 4.9638195 -5.45026 0.5945327 -9.438941 -10.19599 -7.0341625 7.908404 4.794869 0.45730382 4.100173 -5.022807 2.3417017 -2.5893261 4.803553 8.1589575 4.891134 -10.763356 9.32595 0.09289742 1.2243638 5.1149254 0.83110434 1.9848212	(S)-miconazole nitrate is an organic nitrate salt prepared from equimolar amounts of (S)-miconazole and nitric acid. It contains a (S)-miconazole. It is an enantiomer of a (R)-miconazole nitrate.
151014	0.53421456 1.6941192 -0.58445996 -5.0381966 -0.070491806 -3.7081819 -0.67007124 3.6974785 -3.1453655 1.6159616 2.024216 -7.2137437 0.08471498 -1.2306081 -1.5659606 -2.8875144 -1.2072399 1.6551341 -5.65507 0.09610602 -4.2700024 -2.6500065 -0.8082552 -8.535738 -1.6306875 4.1661816 0.64913946 6.179716 -3.90551 -3.75875 0.5387478 -3.149572 -0.59516263 4.902427 4.506453 4.314306 -3.5992885 8.231779 -2.221687 5.2954454 -1.541202 -4.8242874 -0.48846942 -1.7349784 -7.863195 -0.66641915 -1.2246073 2.1277223 0.004305657 4.8781176 4.187326 2.080434 3.417176 4.4068832 2.5834675 -4.000423 1.522657 -1.2188827 0.48539793 -2.7577612 -1.5008695 -7.814995 1.9142114 8.659605 2.207321 0.6559132 0.7723728 0.4721756 1.6779786 -1.6160692 0.059557438 0.8642633 -4.1191344 2.7892032 -1.7695941 -1.0457858 -1.3911976 3.64642 1.2825633 2.1305969 -4.1954737 -1.0052285 -0.5556331 4.857687 1.8594694 -1.3870627 1.519978 2.0226057 7.9447 -3.7280753 0.23585753 3.9699137 3.1164718 -0.36462113 0.3244551 0.4172582 0.114635766 0.34514648 1.744611 4.6166215 2.89722 2.1731021 -3.3381603 -0.7926569 -4.9750075 3.1613488 -0.5988208 1.2682413 1.6237235 5.595839 -2.9891286 2.5229611 -5.8136334 -1.1177673 -0.128904 -1.1868459 0.42652014 3.1000438 2.761221 6.9302583 6.1442213 3.344227 -4.3573184 0.30791858 1.0620364 -8.537732 4.833923 7.0845203 0.28051513 2.4955897 8.41935 -4.6852927 -3.361179 2.136438 3.4955256 -1.9787064 2.3558354 2.6556706 10.217923 -0.65552574 -5.105777 0.5942369 -0.3310716 3.9271998 6.7869954 -10.7043915 -4.0846834 6.1651435 -5.2814846 0.83197 1.3144817 -1.5320656 -5.8062816 2.9307039 -2.5702307 1.0555817 3.5805113 6.5399504 8.898205 -0.5693747 -6.404811 1.5583098 -3.3216066 -5.393386 3.4293952 -0.008615106 4.5828266 5.930128 -2.9975417 3.5790684 1.5907191 5.6903806 -0.6306536 1.1746116 -2.0285695 -1.8589699 8.305808 4.3495173 -8.991702 -9.389499 2.1016617 0.165255 -3.1637788 1.6197194 5.299242 3.5625446 -2.3880982 1.4504125 3.0148895 7.1714444 2.943359 8.101219 -1.815658 -1.6607181 -0.71914655 0.28318638 1.348052 5.0892963 3.7693713 0.7316582 -4.764055 0.009558931 2.09518 3.7394097 0.0047612824 -5.179617 1.6841081 0.2697009 0.9085959 0.6987003 -1.66376 -0.8330624 1.800457 -5.923403 0.9608553 -1.1014564 -5.1398754 -1.0318276 5.550488 -1.9519455 -2.5094101 3.2249906 -3.9696496 3.1785924 -11.775628 1.3682706 -2.7559154 1.8046575 -5.2756815 5.340027 0.39382583 1.6467979 -4.8259497 -3.1907558 1.3341349 0.18764377 6.6808815 0.3654235 -2.5251594 0.51108134 -1.8545709 -0.84951276 1.9291708 -0.97017324 2.3177264 1.2489328 1.3234422 -1.5340044 -3.473281 3.1205428 4.598895 -0.7661664 -1.6376345 1.8880731 0.17768979 -1.9660456 4.114839 -3.9368546 -4.1296234 -1.996773 1.0422395 -3.8781936 -0.84421873 -1.5091074 2.8661559 1.0092264 1.0881631 -4.3050714 4.274326 -2.3287368 -3.3299842 -3.0250437 1.1921628 2.4636745 1.2631452 5.8928876 -1.9058357 -1.5823213 2.9308493 -3.497718 -5.21513 0.082579285 -1.2390809 -1.430303 5.5879035 1.757069 0.019590415 0.20696549 4.5960813 3.2753823 6.505736 1.3458252 4.17139 -1.6084443 0.43403596 -6.171731 2.9464922 -0.57254606 3.1317532 3.8434954	Isopentadecanoic acid is a branched-chain saturated fatty acid comprising tetradecanoic (myristic) acid substituted at position 13 by a methyl group. It is a long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isopentadecanoate.
45480613	-1.457268 7.265375 -0.7397448 -13.72777 2.5388324 -15.91624 -1.0580494 9.037123 -7.241868 3.8267546 5.812515 -13.018213 2.432429 -10.34605 -4.1866584 -11.313693 -1.670967 -1.9460151 -15.265035 8.708726 -11.974073 -11.679391 -8.4455185 -14.680342 -3.382369 9.02541 9.47978 5.6947956 -8.999281 -14.548731 -2.541849 -7.132247 2.5692263 14.700039 5.1650987 8.110372 -5.566123 11.686094 4.2118735 17.564186 -5.8506265 -2.2931354 -1.604591 0.99776006 -19.474659 0.34669203 -1.7273402 4.8747835 -7.9553995 10.965164 9.037082 4.79611 2.4212613 9.156841 9.508863 -1.2974713 7.4412746 1.3360205 -0.68962324 -6.53462 -1.5324886 -7.787828 11.351143 8.6123 -10.976026 7.8888855 8.11793 5.603161 -1.8552775 4.1343184 5.279129 9.978845 -13.144142 0.5585656 -8.013084 -1.3356038 -7.677334 -2.5896769 -0.0051368475 11.261778 -15.129899 -8.986577 -7.012862 10.497994 10.168572 -6.076489 -2.3928914 9.363171 6.487778 1.0370572 -2.8996854 4.2592587 -1.8183581 11.515997 -2.6051824 -0.26479948 2.8388333 -5.301457 -6.738925 4.0850315 6.085086 6.747599 -7.3245773 -5.6051784 -1.4437568 -5.3638573 -3.2901773 -0.24212039 -2.2374785 9.918759 -9.283568 -5.710513 -10.867668 3.2355812 0.8123021 -3.6027904 4.4748626 6.353441 3.2521014 11.347352 4.8670197 -1.4936284 -8.562494 -2.346326 5.044828 -11.048914 17.647423 14.455353 -2.041447 4.6555824 17.867506 1.2310662 -7.2225084 12.930526 11.104033 -4.6738977 -5.397222 0.96011376 22.984787 1.2532736 -0.6951887 -4.3389254 5.4140334 12.778373 17.371346 -16.200527 -4.7167726 11.9026375 -11.815727 1.3505192 5.778344 -0.6415967 -6.3643236 3.605515 -2.0223248 0.88841665 13.082608 8.958298 12.31059 -6.919933 -18.613396 0.65168935 -5.4326024 -11.028765 4.6611834 -13.783156 18.595535 8.756072 -9.560536 0.3672646 -6.5134745 6.2567444 4.427422 1.5112306 0.6135018 -6.215598 21.953466 13.929336 -15.711851 -20.039164 11.144503 -4.184517 -10.029444 5.184766 11.089701 9.194717 -6.5909266 -1.3401699 8.545299 9.644103 14.630903 12.625944 3.5903335 -9.070093 -8.8294 2.9512658 4.9252496 7.1406446 5.391836 -5.040101 -12.801123 -7.6540384 3.564931 8.704476 -3.4650724 -5.3311543 8.002595 5.8757124 8.1816225 6.7561026 1.7674806 3.0799584 1.3905555 -3.5063696 7.524405 6.0490265 -14.449445 -2.2181935 8.001164 2.500437 0.09422326 9.409799 -9.478345 7.55858 -18.690487 2.885002 -6.027224 3.2128606 -13.697914 8.969164 -0.8552047 5.1896014 -15.756574 -8.664212 4.560613 7.421586 11.584938 -1.9215565 -0.9229232 -0.40009618 7.970517 2.5308504 -1.5169108 -2.650763 1.6696832 -8.527373 1.4602773 -4.074729 -7.682729 5.4983664 15.886119 4.368191 -3.5965557 6.4376984 -5.8040223 2.7580898 15.660782 -9.019121 2.900715 -4.121008 3.4284704 -14.4966135 -2.3566844 -0.99694747 6.3187695 1.2453634 10.204656 8.828163 14.629056 -7.3945513 -7.1708565 2.1960301 10.220027 10.317977 11.903143 -1.3520167 -3.5225177 -0.48551035 -3.4143052 -3.9971905 -9.535951 -0.625338 1.1114719 1.5521518 12.393264 -0.6342476 1.7739735 2.7813091 8.756173 -5.1502705 21.974693 -4.8113394 8.425422 -3.6447508 -1.7951236 -12.76672 5.5456963 2.3213973 10.367184 6.038089	Glutathione amide disulfide is the disulfide arising by oxidative dimerisation of glutathione amide. It is a glutathione derivative, an organic disulfide and a carboxamide. It is a tautomer of a glutathione amide disulfide dizwitterion.
71581065	3.378154 13.17713 -0.31339434 -18.346708 1.0878572 -22.500027 2.0092902 11.10115 -0.8787157 7.234632 6.215254 -27.909271 -5.1074624 11.612223 -1.5411682 -7.8664436 -3.0595038 -4.451314 -28.05658 11.22084 -23.801487 -16.09447 -15.58279 -22.21135 -18.028236 9.234862 3.6871345 28.337307 -10.894068 -12.609296 1.946682 -4.5351214 -6.4176383 17.760174 29.277126 10.651338 -7.4802322 17.696085 -11.346964 6.6037397 -6.285453 -10.658651 -7.661459 -11.2428465 -26.752731 -1.0992962 0.37664843 8.448321 0.60990036 23.570562 16.332115 -0.8237227 11.214863 7.9976773 17.898855 -11.072163 3.5964637 2.602827 -5.3680887 -11.572167 -2.992106 -27.129751 15.470716 32.296562 -0.80341715 7.6484475 8.534129 0.5555501 5.650624 -4.981228 -1.2113885 9.837166 -23.763813 10.084181 -6.7108765 0.5209741 -17.834812 22.556087 5.026478 12.073222 -16.61251 -0.04875776 -3.1066108 10.687269 3.7844005 -8.151218 19.04034 6.675382 35.53565 -8.433453 -3.2552867 1.5024605 6.1201897 -4.3357778 -3.227115 7.123922 5.775452 2.602892 5.0583324 10.329437 13.76767 11.810209 -15.748074 -6.9265256 -6.617524 4.9493966 -4.7340508 4.9235053 1.5013124 21.428183 -18.52866 -2.6174703 -17.997772 0.6625266 8.094269 -7.2419586 -3.4737408 9.143053 14.629232 23.052923 22.605968 11.0112915 -22.579168 4.7277207 2.0527198 -32.364864 28.670284 29.726202 -10.748571 9.756339 27.40033 -6.95683 -20.327076 16.678247 21.178444 -3.9872699 5.099094 5.427 37.00439 2.6550717 -16.400549 1.4511693 -0.46147084 11.874827 25.703987 -33.41041 -8.879415 22.79573 -21.986132 4.4572744 7.2180257 -1.4272963 -26.448696 12.790658 -0.6448282 0.76666594 19.542463 24.52219 29.737814 -4.736859 -20.457806 5.061682 -16.199125 -16.814337 6.322255 -4.347194 27.910215 13.951515 -16.044853 4.45521 10.541707 27.41665 -0.7867516 0.8212063 -9.153736 -12.47562 28.90071 19.203465 -23.048996 -29.327486 1.1751866 2.980394 -10.508361 3.6479003 15.933115 8.977924 2.4973755 3.094496 9.363162 16.319376 9.563565 29.323057 -3.7380881 -8.4136095 0.2871195 2.3647795 2.3014634 9.373394 2.821558 3.6174667 -10.078241 0.72455484 13.015039 18.708818 7.346509 -6.589483 2.0440834 -0.2590052 8.093393 11.242982 -1.4022634 -7.496375 -9.348396 -10.959157 -10.208206 5.5524464 -7.264503 6.4712243 20.155851 -6.103227 -9.459684 -0.56474876 -9.109391 10.594473 -31.866138 -5.839374 -14.996627 6.5941186 -7.4131093 13.96604 5.4090443 7.6485944 -10.330237 -8.644252 9.588818 -3.4068666 24.254286 -3.1884828 -9.623012 -4.6195745 -7.5523634 4.852538 7.09982 -7.3066807 16.473543 5.5071435 -5.3910656 -10.38883 -7.5628934 1.7285042 9.768302 0.91805786 2.2373192 9.430752 2.0212705 0.94034153 5.740844 -17.30038 -8.265905 8.026192 -1.0439276 -6.3510237 -1.2315456 -0.9511294 19.028559 5.4688087 9.429102 -1.743357 12.340466 -7.9827952 -3.5023131 -8.452486 2.1886404 -4.578825 25.314281 19.131834 -0.091804266 -8.690979 10.224298 -2.78365 -7.7070746 -3.4344654 -8.432787 1.6086326 21.692837 -3.8728018 -6.7447863 -7.4059067 13.743306 5.969466 13.915211 2.9326663 20.633413 -13.521162 -1.3520932 -28.705534 -1.9914331 2.441503 7.8586645 11.038783	1-archaetidyl-1D-myo-inositol 3-phosphate is a glycerophosphoinositol phosphate that is 1-archaetidyl-1D-myo-inositol bearing an additional phospho substituent at position 3. It is an ether lipid and a glycerophosphoinositol phosphate. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 1-archaetidyl-1D-myo-inositol 3-phosphate(3-).
5281606	-4.6770535 2.646098 -3.0107446 -1.311894 -0.24628715 -7.577809 -7.1811514 -0.6258707 1.0300958 -0.85689276 10.635787 -9.6861925 -1.0990597 15.771209 7.852278 0.58092445 6.7904487 -0.18521646 -16.209974 8.022705 -3.4616122 -5.8924203 2.027269 -5.1155024 -0.35735577 -1.801964 -2.497003 11.241328 -1.1580832 -2.3965185 1.4148631 -1.8617029 6.6462903 5.700292 2.2110572 6.2454634 0.2690116 1.9069642 2.3365204 -3.4815092 0.0020136237 2.4494903 -2.9378803 -9.998224 4.305716 -6.389132 9.117702 -8.3754425 4.26154 7.051446 6.5909944 -1.8018949 5.2010527 6.2349257 -0.39392933 4.079068 -6.6097884 -4.726339 -6.0773435 -3.4702048 -3.2863607 -2.2526147 -3.0775933 5.237433 -0.6526999 -2.952021 2.403957 3.2158294 -0.4979052 6.443521 3.048987 -1.6625799 -0.85844004 1.0596108 -2.621071 -4.267539 -7.633598 13.846983 10.587565 10.524553 -1.2434211 -6.428756 -0.7410179 -0.41423315 1.5287939 -1.1560467 -3.127772 -4.476842 13.548659 -3.2273061 -3.0639436 -6.463815 1.5671983 0.48080176 3.5649521 3.4039328 2.0625298 0.9889673 -2.6731129 -0.35115147 0.85508054 -9.147976 -8.752945 -3.910751 4.6481056 4.1738305 0.8105681 -6.7414994 3.498103 -0.56111914 -4.9241138 -2.7383394 -5.8114753 -0.7198268 8.068147 -3.9779334 0.9517426 -1.0285474 2.5530655 5.9178715 6.169778 -0.23459451 -5.383851 -1.9504827 9.019589 -8.611597 7.158575 3.9812937 -7.3529334 3.2259073 3.6075087 1.1343181 -11.104988 4.6948075 12.366309 6.3852696 -1.5008403 -3.412856 3.9304402 9.642799 -4.471775 -2.8726466 -4.4466643 4.8288655 11.034177 -9.04268 -2.16142 1.5448902 -6.7184663 0.24403434 8.694953 -2.971686 -16.082481 4.333646 -3.258513 4.2463617 8.513033 0.4404893 0.55125135 -9.171841 -5.3505216 1.024102 -3.4557102 -3.6927142 11.493746 -5.1844487 13.683117 8.356835 -4.1705995 -4.306943 2.2176068 3.4784718 7.1271005 -2.9721122 2.7573555 -2.34846 5.1380424 1.1728504 -5.377209 1.9484186 4.7037234 -1.0629791 -7.997096 -4.6498613 5.1460705 -3.1500669 -7.9401007 5.7161694 0.7180902 1.1599094 3.8607068 -1.4458641 1.8010137 -0.5144311 -6.481134 -1.480829 3.5338693 -5.4715986 -1.5252391 -2.1015944 2.9245827 -7.98633 4.0482593 3.8799217 0.3284926 -0.38963756 -2.5579238 -1.6817255 4.782423 1.5278697 -5.1120768 6.8684425 0.75249785 -0.5475516 4.6264515 1.1766719 -1.3283824 6.3100495 -1.8743827 -2.6792748 4.2359757 -10.027215 -5.3046675 -0.6253799 -6.4126105 -3.044939 10.12998 -4.772868 3.2969248 -5.9150763 6.0839133 10.615102 1.9642467 -2.1016622 -3.1046786 0.2569433 -2.2491086 0.35113963 -1.8401759 -1.7623197 0.0055863857 -7.267148 -4.4686337 -0.11679742 2.4101555 -1.1680926 5.7723565 -0.55597353 -3.3950136 1.1035359 -1.0689061 5.5496106 7.0184155 -1.5228121 -4.807889 -2.5456204 2.453533 -7.4108057 3.03708 -6.3593082 -1.6112361 -5.800757 -5.3716154 5.9754233 -6.5621047 -0.4579473 -2.3411012 1.5619218 0.7304655 5.79943 5.7213407 -5.5277743 0.80496687 11.606754 12.066769 -2.7243392 6.3391147 5.741411 3.4111903 -1.8523698 -13.28667 -7.70494 -9.906699 8.632071 7.069269 -5.2665963 5.6425447 -0.006046325 7.239513 0.25958997 1.286978 1.7935963 9.301747 -4.775814 3.7680566 -4.288569 0.6874108 -0.22980124 2.60282 6.239735	Chlorflavonin is a dihydroxyflavone that is flavone substituted by a chloro group at position 3', hydroxy groups at positions 5 and 2' and methoxy groups at positions 3, 7 band 8 respectively. It has a role as an Aspergillus metabolite and an antifungal agent. It is a trimethoxyflavone, a dihydroxyflavone and a member of monochlorobenzenes.
145944430	6.1349015 6.2981606 -0.5273634 -4.880022 -2.1507998 -11.311483 -5.199765 4.0901594 2.0589051 11.490041 8.4188175 -9.382747 -3.253521 8.723441 3.084295 -1.878141 9.102228 -4.26187 -15.136693 7.8844004 -11.8883 -12.875068 -10.064732 -6.2055483 -9.893188 5.534304 5.951438 16.141506 -4.254272 -9.059537 -1.0997689 0.044418003 -2.5002415 11.2221575 13.071713 1.367743 -3.3100104 9.433722 -7.3891935 1.6784284 -9.048074 -1.4343653 10.751553 1.2051562 -7.3742356 -1.4876099 4.2743316 -0.034359336 -3.9746418 10.475335 6.923019 -3.2425973 9.815353 -0.10383913 4.88731 5.312318 -0.5856508 7.87568 -2.6134074 -3.2098854 8.58629 -7.518414 -1.0315638 11.193892 -6.14949 -3.739262 4.4427624 6.385572 2.5770774 -6.3039656 -4.059871 4.0270147 -9.187306 1.9310865 2.5190403 -7.946718 -7.631607 9.918713 5.7745705 6.3170323 -4.564489 -5.0025973 -4.1419783 10.09952 2.8816736 -8.70771 4.598077 -1.8099254 15.028527 -4.3865056 5.0886173 -0.080801964 -4.130695 4.044599 -3.8606167 5.2775774 3.913196 -0.210456 -4.9686093 -1.2904401 0.7661543 -4.7404385 -12.316185 1.6152979 7.4664583 5.163538 -10.056924 -7.4875154 -4.745755 11.153207 -15.890962 2.6289797 6.4587517 -1.7247247 9.569384 -7.2332077 -0.8296515 1.9146079 5.436 13.038336 8.288715 2.5456586 -8.775785 -4.146035 8.135237 -14.486549 14.360153 5.4182982 -6.4199224 10.805571 7.0786014 1.2310061 -10.364973 6.2375216 10.514928 -0.2662769 8.793086 1.8511946 12.604201 9.62953 -8.730434 1.2052882 3.0551682 5.7514706 7.532277 -5.232545 -9.819564 10.5094795 -7.7060723 0.731139 1.1034573 -3.228282 -6.3767467 0.65611213 3.4834201 -2.684674 11.30504 6.3946414 11.23312 -4.0172815 -12.426784 0.75141245 -10.413224 -4.144025 -9.446855 -4.4721284 13.137792 4.5294895 -11.458554 -3.2533166 0.8948258 6.6746125 2.6394925 2.3410819 -3.491577 -2.783545 6.8868146 15.265743 -5.426279 -1.5519955 -1.7905849 8.477053 -9.165556 2.447457 6.233367 2.8107615 0.141463 -2.7030258 4.5185957 5.697719 10.565638 11.918904 5.036013 -5.3300314 0.89510846 3.6471004 8.188732 3.577586 2.907405 4.200367 2.4293451 -1.7688384 9.689588 11.45199 5.4253955 4.3523893 3.2877936 0.19317877 3.661181 9.54355 0.22110355 -1.5371351 -8.046535 -6.3745584 1.6519244 4.0806527 -0.18952376 -4.9444957 -1.5614378 -2.2025661 2.351772 -5.681388 -6.042805 3.5500314 -2.1778193 -10.526869 -6.916419 4.0814075 0.13511623 7.1441965 0.7930239 0.90140384 0.95268667 1.397986 2.1330242 3.709739 8.782485 0.83739513 -2.4918196 -8.793299 -5.441577 -1.4879714 -4.532239 2.1643982 -3.0981805 0.6536247 1.3839629 1.9768907 -3.9535317 -5.633522 6.715276 2.7578037 -2.7414935 3.8680725 -1.5799197 7.361849 6.9195633 -7.0851583 -1.8567405 2.3514311 -4.373044 -1.8652815 -2.828522 1.9192413 -2.4830627 -4.729851 3.588505 -0.5443045 8.479444 -0.920721 -2.1831799 -2.5406563 -1.135211 7.417512 13.913847 1.4884992 -0.9649999 -4.956581 0.026063196 -6.8341465 -8.432192 -4.0604525 1.2471455 0.839054 7.061634 -11.187817 -10.352274 -2.7944448 13.980736 4.11517 7.6614814 -4.730337 17.275475 0.13002098 -4.404543 -15.851667 2.1520376 -1.3706703 6.806622 6.447521	Tauroursocholate is an organosulfonate oxoanion that is the conjugate base of tauroursocholic acid, obtained by the deprotonation of the sulfonic acid group. It is the major microspecies at pH 7.3. It has a role as a human metabolite and a rat metabolite. It is a conjugate base of a tauroursocholic acid.
50909895	2.0190215 12.772465 -1.3514918 0.19429246 1.0604417 -18.299774 2.5663157 6.992029 13.308489 4.0355554 4.667931 -7.6341734 -5.285786 14.018927 3.1632504 -1.4463977 8.283775 -3.9549706 -26.362913 13.652742 -8.718856 -16.594624 -12.9490795 -4.6959662 -10.096526 0.2304634 0.56789696 11.106557 -1.1499981 -9.79653 0.9144007 0.09155729 4.3725133 10.160779 16.915827 3.3808875 0.58691764 10.047912 -2.0717099 -3.270805 -7.192963 7.4517517 -0.6143664 -5.441687 -8.4539385 0.44670984 3.094739 2.901356 1.8177155 10.656998 11.937617 -5.9115057 8.207667 5.5997 13.434579 -4.314085 -3.7763216 1.6529622 -8.130904 -3.934551 3.8355982 -3.8663902 5.3375583 9.345246 -7.681913 1.3579868 3.1771579 5.7772512 4.2892084 -4.4033155 2.528491 5.2505207 -15.9984255 4.684648 0.027327932 -3.4387908 -17.946087 11.242305 4.953596 5.5963078 -9.078338 -9.425844 -0.676841 4.7887664 -0.36986625 -3.733829 11.64784 2.493006 10.266251 -7.5735707 -4.0899396 0.6237539 3.2096734 3.8472776 -6.529189 1.1578183 11.2432 -0.9832964 3.520183 -3.426184 7.316536 -0.12136379 -15.222926 -2.2077396 8.383243 0.620249 0.33759648 -3.7048242 1.6853305 11.59018 -11.015002 0.004165411 -0.32652536 -0.6714849 14.714643 -6.8275027 -1.0061482 2.0883052 10.459352 7.2275605 10.247674 1.6651239 -17.784557 -3.5975704 9.309907 -18.309853 20.454556 8.84532 -6.8673286 12.761205 4.845582 4.937438 -18.608644 16.633282 24.080627 1.9390278 11.162434 0.15880662 17.18137 18.070269 -1.3382516 -3.1244922 -0.6418754 7.1690154 22.418314 -8.377574 -5.846473 20.808533 -14.633639 1.477236 10.686722 4.1708236 -20.59377 1.5285182 -1.7110331 4.060051 18.599464 12.437425 15.670935 -8.317469 -14.6803055 0.4666344 -19.62099 -1.4605253 4.223057 -8.199454 26.224293 9.401801 -13.434989 -3.2937796 8.461051 9.82502 10.6371765 -3.416767 -2.2293193 -3.631876 17.269793 11.666148 3.0219772 3.7494192 -6.4596667 1.2549268 -7.2913675 0.059792634 5.391254 -4.09513 0.40826076 -4.565244 1.7072759 -3.267394 9.480845 7.171483 3.87587 -0.2758767 -2.2916756 7.4874024 2.3561697 -3.2693183 -3.4124923 1.8994937 -3.7372916 -6.04024 7.4518814 12.75591 6.992737 4.2703857 0.44834748 -3.676113 4.4525185 9.472941 5.3521657 0.69794166 -5.6484556 2.9850094 -3.0523605 7.2715883 -0.35289538 4.471838 4.692589 -4.686394 -4.730233 -6.79699 -4.77589 5.9296966 -7.087904 -10.697961 -7.348611 -0.5360859 2.8564858 -1.524811 0.7501638 6.241526 0.33619538 1.4340205 -5.079497 -0.43239045 10.187218 -1.5235759 -8.505731 -6.493557 0.6569245 -4.349855 -4.761295 -3.1875226 8.079545 -1.4771034 2.6313143 -4.862308 -2.1288445 -2.8545616 6.3044815 5.707534 -0.3073451 3.9010663 2.070258 8.912886 0.2888651 -15.343436 -4.717911 1.8351626 -5.396956 -3.8540623 -3.4180155 0.12635316 0.55429566 -3.5723772 5.1300426 1.724007 5.412222 -2.1647804 2.564043 2.2601924 4.575542 -4.2378845 14.882624 8.8193035 -0.29899123 -9.351724 3.0011103 4.410816 0.34532547 -6.43678 -2.8773186 2.1757472 6.777069 -12.401821 -3.9690442 -4.666137 9.79311 0.25472373 2.5158408 -9.381096 17.460543 -6.408423 0.98611224 -13.731519 -5.484347 0.062200963 4.743956 6.2083545	DTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose is a dTDP-4-acetamido-4,6-dideoxy-D-galactose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose(2-).
70678544	-0.9494934 13.081332 0.37622803 0.94890153 1.6191738 -24.15055 2.8880956 6.540338 13.678294 3.734726 3.0149226 -8.0142 -6.8765316 10.628454 2.7763777 -3.0755093 6.0237756 -4.1158094 -25.60978 14.297312 -10.144835 -15.382483 -13.626408 -6.471987 -9.747127 0.61702216 0.7820103 8.893013 -1.7958937 -8.709511 -0.30070236 -0.23493993 5.6336493 10.438231 17.359745 3.7567825 0.79776 9.365522 1.422248 -1.5581127 -9.164974 8.267203 -2.5124838 -4.0612507 -9.559826 0.30347285 2.7715206 4.1715646 -1.1881075 12.998478 13.552707 -3.4382343 8.030149 6.1152763 14.728645 -3.2726882 -4.3360577 2.302079 -7.5473886 -4.4232893 4.3391447 -5.603122 5.6152344 8.227034 -8.912168 3.1515393 4.3729367 5.058669 4.129199 -4.2804933 3.80874 6.705924 -15.415612 5.221498 -0.9827237 -4.551926 -19.209114 12.125339 2.5381186 5.8005834 -8.236371 -11.593231 -2.6806898 4.2608337 1.4793191 -3.8705308 10.954134 5.2660723 9.448115 -6.3696227 -3.065202 -2.403298 2.7479157 5.554358 -5.890356 -1.6404053 11.738721 -1.1919398 2.1563578 -3.6582649 8.027405 2.0893183 -16.3134 -2.2598665 7.370342 0.4700448 0.49713063 -2.1060376 2.2369287 11.257889 -10.944999 -1.0696046 -1.3595823 -1.3287764 15.5219755 -7.1153545 -1.5751895 2.9740496 11.878266 8.939426 10.944299 0.82817847 -18.54501 -4.4087586 9.522634 -18.067846 22.020287 11.667757 -7.8709455 13.677401 4.236401 5.758879 -16.925537 16.998556 26.785261 2.7370582 9.707503 -0.31128442 19.660814 17.031542 -1.8458471 -3.2878487 2.971875 8.044616 25.567593 -10.25205 -5.9948554 20.973299 -14.499655 2.159631 12.636153 2.7131064 -19.157845 1.4234283 -0.34947094 6.191473 20.430477 11.678945 18.303068 -8.469339 -16.250599 0.8900554 -17.724686 -2.6098795 5.4801164 -9.017039 31.548864 8.682382 -14.11106 -3.1947215 8.904952 10.257058 11.884302 -3.9763224 -1.8511198 -2.96806 18.732489 10.840166 1.0889777 3.0921438 -6.6999984 0.21592501 -10.8970585 -0.77658147 6.1767025 -3.97162 0.89261794 -6.7479343 2.254643 -4.809951 12.520396 6.3443108 6.1160107 1.5826137 -2.9703274 8.25542 5.5755653 -2.0727022 -3.7667966 -0.041672 -5.512506 -6.4689956 7.9333205 14.867677 6.966993 4.284617 1.5484793 -2.311551 5.2372804 10.395117 4.521958 0.002352327 -5.625927 2.014422 -1.3749136 8.17483 -2.8514135 3.1472926 7.220452 -4.5448084 -4.7375 -7.88921 -5.756724 6.736287 -6.673171 -10.799726 -8.72293 1.1570363 2.8024912 -0.56039464 0.5513208 7.017178 0.07377884 2.2992609 -4.8705115 -0.5262984 11.469984 -1.7012008 -10.514473 -6.4276505 0.49406177 -4.1835966 -5.2396603 -2.9148371 8.488002 -2.0845208 2.661906 -6.3450665 -2.950931 -2.970578 8.594771 5.6229515 -1.564074 4.7622085 3.1150718 10.762092 0.39903712 -16.763773 -5.4014807 2.6778982 -5.8837442 -5.0989237 -1.7083272 0.16835208 0.6464261 -4.589828 6.3140755 3.3724236 7.021621 -2.7477052 1.8929703 2.9154768 5.462193 -1.7079933 16.732092 12.366368 -1.0724819 -9.699289 2.8590384 5.7767086 0.47009945 -6.6568155 -2.2590945 0.6860802 8.4131975 -11.869612 -3.7603936 -6.0894666 10.618155 0.91771376 5.66409 -9.428206 17.738539 -6.001339 2.3202171 -13.904112 -5.4954886 -2.3051043 7.727495 6.4460797	UDP-N-acetyl-D-mannosaminouronic acid is a UDP-N-acetyl-mannosaminouronic acid in which the N-acetyl-mannosaminouronic acid fragment has D-configuration. It derives from a N-acetyl-D-mannosaminouronic acid. It is a conjugate acid of an UDP-N-acetyl-D-mannosaminouronate(3-).
6327894	-0.8340479 2.2521858 -1.850835 -1.1929023 0.74803066 -3.4035406 -4.1557126 2.8025274 -1.0417526 2.5078328 3.1421514 -5.680118 -0.15198022 2.6249347 1.8993762 -1.7982574 0.8467862 -0.6519403 -6.0283813 2.3130362 -3.004701 0.5932848 -4.5095053 -1.3238997 -1.4692843 0.4030535 -1.2080626 2.267463 -0.12887152 -4.756991 0.7625791 -0.18274707 1.117059 2.246881 3.257852 -0.10048258 0.8769132 0.8363262 2.3506851 -1.3356823 -1.6615908 0.13988382 -1.3652872 -0.82020885 -3.1206622 0.46680158 2.0325675 -1.5283396 0.02408816 0.06220568 2.4836652 -1.4483196 1.2296249 1.3971732 0.0888142 -0.6182573 -0.32056507 -3.051968 -2.5081062 -2.9418223 0.46480218 -0.2885341 1.3718245 0.7522785 -2.8588605 1.0394373 -0.09933369 0.7871755 -1.1077092 2.7201953 0.20219234 0.518563 -3.3759396 -0.84425443 -1.8023123 0.3924178 -2.2638981 1.2838087 2.2076018 3.8565736 0.104857296 -0.7678765 -0.51210356 3.9808235 -0.16338427 0.020972438 2.0485353 0.19607884 2.2027729 -2.242886 -1.686841 -2.1116652 1.319908 -0.54987746 -0.8937487 1.3820276 0.20042376 -2.1177368 -1.2023063 0.22820649 0.34066504 -0.57997024 -2.1052513 0.84313095 1.1388801 -0.8843689 3.2156854 -0.49710336 -1.0235872 3.0267901 -0.7904117 -0.4383974 -2.597279 -1.812737 3.382151 -0.62873006 2.223747 1.2649559 2.407096 2.9208329 1.4790648 -2.3516583 -2.4283974 2.1006467 1.3106674 -1.945471 5.510206 2.338113 0.20091835 2.5794768 2.751935 -0.3934393 -3.6247754 3.5649672 4.3478265 0.20728394 0.3589207 -0.5788896 3.9085696 2.88613 0.6983312 -0.726382 2.1749794 2.3173287 3.821404 -2.072314 -2.2423813 4.3819346 -4.042924 0.3429128 3.6960945 -0.7247621 -4.870096 -0.2594201 -1.7212214 -0.29118794 2.9540348 2.289307 1.6261063 -2.6624029 -0.47157064 -1.233026 -3.9806974 -1.0697687 1.6035951 -4.896149 6.2177663 2.8935497 -0.76123136 -0.5408846 -0.9834778 -1.6946899 3.8886843 -0.5489275 2.4938548 -0.8646452 0.9080374 -0.24644724 -0.08676264 -0.1915451 2.5296302 -1.0951734 0.8912961 -2.845839 4.386809 -1.009203 -2.9026463 1.3531291 -0.901083 -0.02573274 6.6288533 0.004543692 -0.909102 -0.5786712 -1.4985964 -0.102807574 -0.397716 -1.8629237 0.9043851 -0.22199655 2.8944044 -2.6831648 1.5778412 1.1672441 0.074132614 0.8766291 1.8982437 -3.2396953 2.7963078 1.5687726 -0.17906252 3.5887647 1.9429654 4.260065 2.5886254 3.1415641 0.16068195 3.5479875 -1.5307791 0.42241412 2.120997 -7.004661 -2.2110648 -1.17958 -4.178091 -0.002697304 0.49392718 -3.2352355 0.18774027 -1.3158071 -0.012950033 3.289749 -1.6746274 -0.3011644 0.6026654 0.87117106 0.78876513 0.21794291 0.77511936 -0.038249508 1.5726366 -3.7381535 -2.7720196 0.55487776 -0.5907802 -0.8894014 1.7105545 -0.62140065 -2.222455 -0.301733 2.9775584 2.5913625 3.956268 1.0084901 -0.31973237 2.621633 0.32652783 -4.1572924 -0.09210964 -3.2099876 -0.44260997 -1.3575015 -2.1101816 0.8990866 -0.8562576 0.27823693 0.23846512 2.3385382 0.35127497 1.5042608 -0.71982837 0.478322 1.8937092 1.615491 4.2952814 -2.9505022 1.9030881 0.6151218 -2.5767112 -0.9675647 0.24011254 -1.0687591 -1.535651 0.84759676 1.3911247 -2.4608808 -0.357505 -0.1651725 -0.55122775 -1.573551 2.3607621 -0.8293112 1.7072121 -3.1515648 0.030808032 -3.3728316 -0.40484008 2.5270278 0.36186776 -0.28233874	4-amino-1-methylimidazole-5-carboselenoamide is a member of the class of imidazoles bearing methyl, amino and selenocarboxamido substituents at positions 1, 4 and 5 respectively. It is a member of imidazoles, an aromatic amine and an organoselenium compound.
57339185	4.906098 21.124243 0.727547 -5.3364325 4.7789307 -23.843119 -3.594901 15.499333 7.8105736 15.079295 16.01863 -16.855364 -2.0864198 14.741941 7.6226974 -8.697964 12.169019 -2.4756312 -36.67325 14.445002 -18.763475 -22.321947 -20.676006 -13.787622 -17.145319 7.1453276 3.6751003 21.268867 -6.8457503 -16.86981 -0.7930182 0.4873482 3.5871444 17.579233 19.933338 8.651507 3.265407 18.380762 -1.0583417 2.439512 -13.258346 3.6059496 -1.4636743 -11.128583 -19.750702 -1.037176 7.9559402 -0.57534415 -1.2281538 11.522786 20.484509 -3.2563035 12.969295 11.353751 18.611584 -1.4190742 2.3354738 -0.7837628 -9.0421505 -12.889253 7.2729177 -11.567189 9.374364 16.784323 -7.640639 -2.606182 7.777164 6.868663 4.5370903 2.8497002 -0.232124 8.29138 -24.060598 7.9430637 1.4121088 1.4763024 -18.182558 11.383215 7.17298 9.213765 -7.328799 -10.397596 -0.76281106 10.587925 1.7634652 -2.7498932 12.656534 4.6923037 17.09618 -12.467387 -5.6820707 -2.211528 7.8644395 3.4936175 -6.9482145 1.7581316 15.285916 -0.44304168 3.0057538 0.5351404 8.494941 3.1827888 -14.209786 -1.7621336 2.8294759 -2.1667063 0.92649335 -3.877623 6.244759 23.181112 -20.004168 -3.715098 -12.5367155 -4.5468907 15.61547 -3.7759607 -1.7526836 -0.6526946 13.259279 15.210306 16.798384 -1.4479562 -25.854303 -1.6730471 12.63712 -23.630615 30.763685 13.208661 -4.8281913 22.808258 13.452524 1.5301349 -18.720781 18.120657 29.101942 2.941304 8.569908 2.3560984 28.478107 21.1993 -2.4959717 -6.943372 2.5349264 17.161758 27.455334 -22.881392 -8.71666 25.59968 -25.19859 2.8365438 15.735984 -1.467369 -28.174334 3.8195317 -7.235434 4.705488 21.714165 20.948988 24.074997 -15.171433 -13.3263 3.1328917 -23.192156 -10.849838 6.033053 -11.187616 32.273724 12.106098 -18.245035 -4.985539 6.459557 12.584104 13.267012 -6.0624623 1.6064329 -8.788821 22.256144 11.269181 -0.98892725 -1.2391777 1.5635364 -1.8424299 -9.462952 -3.8769946 15.548839 0.19962484 -6.366264 -1.4909492 3.3872464 -1.9776033 18.365568 11.350269 4.721139 -6.1761346 -3.904736 7.360815 4.620903 -4.806778 -3.178827 -2.259916 -8.648297 -12.175473 12.577242 18.521397 1.2862105 5.2386055 4.5369143 -4.789939 13.564175 14.419957 5.5425997 7.3911066 -0.16352032 1.9751489 2.6871028 12.110523 -5.4980316 8.96751 11.269311 -0.728091 -1.7446234 -11.769498 -9.615277 8.024206 -15.926985 -12.848005 -4.061329 1.350437 2.5615284 -3.8966708 0.46682823 14.255858 -6.219715 -8.664434 -0.85652065 3.0197248 19.01579 -5.629983 -2.9810457 -8.923579 4.7971864 2.0695283 -4.54894 -3.3765254 8.93883 -4.9266486 1.8223255 -6.6157126 -3.9946647 -3.941967 15.680748 9.394292 2.347495 0.44600523 -3.3554316 10.797684 6.417827 -19.804865 -3.7744389 -3.8485308 -5.179713 -10.049992 -7.403358 -0.2841255 3.7846806 -4.009147 9.880826 3.1738138 7.85879 -7.3576293 0.794561 6.4566345 12.623243 0.5608872 23.18628 3.407585 -3.0317378 -10.192074 -0.44503146 0.19611223 -1.8613222 -7.479907 -7.321993 1.7007784 12.027954 -11.796918 -2.6338763 -4.914912 11.813799 -5.8208694 13.939335 -4.8183994 18.924326 -3.955336 0.48762876 -19.832777 -0.04112783 8.5364275 5.8325467 9.585619	[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid. It derives from a [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid. It is a conjugate acid of a [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA(4-).
137333725	-4.9225507 6.1825514 -0.36190504 -3.402696 -0.47436422 -14.424473 -9.005158 -0.5231096 -3.2856557 2.471407 14.981917 -11.862644 2.3517787 12.531157 8.446988 -1.2427845 1.4927269 -0.0754008 -18.601728 10.99202 -7.1463327 -5.53357 1.8201523 -10.621758 -3.6999812 -0.88470685 -0.08991866 14.248805 -5.341927 -4.410547 1.5002348 -3.6543672 2.7721412 7.7125473 3.2380521 7.6301494 0.024262719 5.967178 -0.42811945 -1.4516108 -2.9229383 4.1434164 -1.3998367 -5.889926 0.26033336 -5.817665 8.568447 -6.002428 -0.092840135 7.816051 8.810535 1.1718938 3.91513 4.4766626 -0.34805942 2.0421765 -5.747117 1.2646936 -3.790788 -4.0628276 -3.0225585 -2.8271465 -2.1728404 6.9402814 -2.5317514 -1.8989836 3.6316662 -0.47554895 2.8854165 1.0538464 4.231359 1.6173222 -2.1534271 2.2441294 -4.746291 -3.6678095 -12.397905 14.402194 9.981282 12.669363 0.096408345 -6.6832056 -0.8593646 1.6843891 1.4011854 -4.957544 -5.567047 -1.557606 14.700692 -2.6086855 -2.9128938 -7.996127 0.9155951 2.3498733 2.8892825 3.3020217 5.4399805 -2.514237 -5.942286 1.3970078 0.70042735 -5.312526 -9.406316 -4.0239263 2.279736 3.072752 -2.225118 -7.5064726 3.203165 2.429735 -7.1101108 -5.262028 -6.948742 -3.9154646 8.864142 -2.307965 0.28101173 5.004677 1.3134023 7.7195544 7.420966 -0.33481163 -6.3341928 -4.4268003 11.079525 -11.786509 10.461647 8.743556 -6.5889525 2.486757 3.7296364 -0.37463003 -10.972744 3.465176 9.494657 4.0282493 -0.37029555 -5.9613066 7.385219 6.611868 -5.9079776 -0.09396374 -1.6652949 2.6137433 15.856937 -12.770895 -4.274581 4.021939 -4.604795 2.068917 8.423441 -4.59416 -12.322255 2.6761746 0.15356909 5.6179433 7.1162543 1.6899099 6.482325 -7.732493 -7.032242 0.094889164 -3.6022263 -2.2226002 9.976999 -3.3524704 13.428073 7.662893 -5.3828497 -3.035386 3.9727712 5.7002707 6.5302434 -1.8367327 1.1485298 -0.6544438 11.659051 5.4227495 -7.611341 -2.4353294 4.197655 0.33910537 -10.293179 -1.9055603 6.580558 0.8887368 -6.667827 2.484741 1.7636566 2.5453184 6.2793045 2.1865165 4.468117 -0.58882815 -2.935278 0.35805368 8.282111 -1.6661845 0.858909 -1.6412208 0.57781315 -6.268946 6.7327337 5.6801696 3.6140044 0.5937535 -1.8367853 -2.5254443 6.323501 3.904737 -2.7645683 4.3002644 0.48966426 -0.90609396 5.396644 2.0691242 -2.2912655 2.6280081 1.743609 -3.8740869 2.7697294 -5.631391 -10.095559 2.126388 -9.442489 -2.0705252 4.3047037 2.4924216 0.4725818 0.34850436 4.343114 14.474051 0.38749266 -3.8314476 -1.6156276 -1.8571138 -0.17766064 1.0559069 -7.2737722 -3.2538052 -0.24480148 -4.274851 -0.8557112 -1.5861342 2.9157524 -0.06277381 2.1549964 -3.0639997 -5.5770454 2.9238927 0.7879575 8.120728 5.381742 1.3864137 -6.011949 -2.233808 3.4531724 -7.101653 0.0723214 -4.154159 -0.548031 -7.3882666 -3.2401588 2.7093751 -5.4759827 -1.1998563 0.7572588 1.8842674 1.7771477 2.7802546 2.4407318 -5.689132 -0.8316424 9.609034 13.454626 0.18293992 3.7297888 3.4835358 5.609802 -1.1112 -12.094593 -5.5367813 -7.565199 10.471629 11.340582 -4.9789658 6.2967534 -0.57810575 9.015305 1.4627448 5.0228043 -1.4540308 11.325581 -6.695682 2.007033 -6.3865747 -2.3088825 -1.7043883 6.4463553 7.637819	(2E)-3-(4-{[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid is an alkyl sulfate, a guaiacyl lignin, a methoxycinnamic acid, a monomethoxybenzene, a member of phenols and a secondary alcohol. It has a role as a plant metabolite. It derives from a ferulic acid and a guaiacylglycerol.
46931157	-1.5241029 30.079258 7.892042 -8.195439 -12.381841 -51.694622 4.2029824 0.4542039 25.965883 11.792858 6.0998926 -11.292775 -19.795626 10.631671 5.9870048 1.4143885 19.906467 -13.459967 -59.309223 35.186012 -16.69466 -48.77048 -34.342155 -15.653203 -19.765055 9.6276245 13.392868 23.101788 2.22868 -19.059376 9.490574 -15.133332 2.7096267 26.632896 40.192165 6.203062 -10.182209 30.57924 -1.1451292 0.5562295 -30.683525 21.252396 8.593238 -4.4685187 -14.182797 -2.6940963 -3.148371 17.396797 -16.045784 43.814953 25.729069 -7.266776 21.69448 9.973216 28.583723 8.569745 -4.69784 33.8983 -8.218558 -8.178852 20.637825 -22.926327 7.841152 35.024723 -19.390108 -4.3662415 21.080114 7.769491 5.4664016 -15.217578 0.8013914 11.728308 -33.939648 6.694605 2.6597364 -8.662798 -35.906406 30.34562 3.7363658 14.911436 -27.68569 -23.716127 -9.727637 10.227959 16.318035 -15.950712 21.081814 9.813579 28.290007 -4.663725 -0.45556268 -3.59846 -2.1056232 12.86936 -6.13728 6.4091105 24.963 -0.88779783 -7.9391356 -12.099364 28.754475 -5.6724114 -36.27873 -9.334191 17.511578 6.693927 -10.554384 3.824566 2.4516826 20.966124 -20.054724 7.700898 4.578785 -2.3029485 41.834957 -22.084757 -13.685152 14.974157 27.830894 18.685953 15.199833 10.366154 -36.75969 -11.071411 22.363302 -42.9349 36.110573 32.79096 -28.940134 22.735762 0.788777 18.576498 -45.80034 38.953503 60.179886 2.5284705 10.214364 -4.3443046 54.954388 32.988964 -14.422261 -2.9029343 6.2009745 17.245506 52.590946 -36.628365 -19.872763 43.094406 -24.676348 3.9009326 10.9036665 17.067398 -33.14713 8.846921 9.587667 18.495323 51.71766 33.035797 46.318253 -14.381257 -43.953266 -4.9996734 -26.804203 -2.93538 5.727842 -11.500911 70.49577 14.192078 -32.966686 1.4671465 19.52951 24.589645 26.804651 -10.437255 -10.858509 5.323683 51.219948 40.73675 -11.334246 -3.106895 -22.172997 -3.8643804 -31.209425 10.175517 10.907282 1.85814 3.19461 -11.866847 15.925323 0.79716253 26.193552 19.63236 12.577198 7.54551 4.7546053 20.439093 20.461226 5.793403 9.363569 1.1612283 -5.493697 3.3880503 17.899374 33.201847 16.71877 -2.5716927 6.509814 -6.5269294 5.1254992 21.26469 14.927667 -3.623771 -19.350254 -6.7351766 -1.9069141 16.639421 -10.534059 -3.2814488 21.904623 -6.489339 -1.1501209 3.011474 -9.874835 33.073067 -25.08004 -22.52064 -22.846663 20.093819 1.2064778 17.560358 4.973562 11.541252 2.685264 -1.6241152 1.9818121 -2.3129284 24.340143 3.6876566 -39.022404 -28.000921 -0.7523703 -1.4296606 -6.9035482 -3.6328385 24.536182 -5.2365723 -3.1244092 -13.470034 -10.978106 -4.7143755 18.418793 10.268381 -13.245818 16.199074 12.931742 18.640455 5.9565997 -35.677475 -10.439297 9.209208 -19.832304 -17.415628 7.6518764 -0.6579766 7.4775534 -11.753185 20.456472 8.020675 25.155197 -14.778059 3.613071 9.598225 -2.954809 3.587882 40.167767 36.988632 -7.58265 -17.232252 10.356311 13.555061 -1.9269404 -2.1939611 4.565833 3.0877142 22.69726 -22.855978 -18.130564 -5.569808 27.56811 2.1375976 21.605368 -30.820505 53.893734 -9.303942 1.943855 -47.999912 -9.402021 -14.251193 27.448883 19.79711	Alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc4P-(1->6)-alpha-D-GlcNAc is an amino hexasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a branched sequence, with one phosphate group attached. It has a role as an epitope. It is an oligosaccharide phosphate and a glucosamine oligosaccharide.
543855	2.2572649 3.1777127 0.89176047 -7.887811 0.7909357 -3.5345063 -2.3990378 7.4189277 -5.970128 4.6797457 4.1412296 -8.085957 1.7964205 -2.8478646 -2.1429033 -4.1765766 0.12726319 5.5415654 -8.234133 -0.666437 -5.491434 -2.812868 -0.9602798 -14.684326 -2.7422264 7.8844404 0.7975906 9.088299 -6.510007 -4.7702994 0.47455165 -4.674248 -0.20333026 6.527756 6.931713 5.9580083 -5.89896 16.198812 -2.864532 8.145914 -2.658716 -10.355782 0.11560416 -0.97252023 -10.16134 -0.8698123 -3.5187953 3.004182 -1.760142 6.891202 7.0763063 3.4695148 6.718311 7.0218387 4.5294595 -6.9976754 0.7744797 -0.24106804 1.943103 -2.8138275 -1.6697723 -11.008091 -0.19176182 14.393601 6.78666 0.42602295 -1.3708506 -1.7399179 4.645438 -2.9324343 0.8356343 -2.0505545 -3.7189417 6.8929286 -2.007714 -0.14557219 -1.4375013 6.288382 2.1568549 2.0443149 -7.660551 -2.4417305 0.77700865 7.70918 2.4657698 -0.30108523 2.0606878 3.2773635 11.94916 -6.217832 1.7788697 8.893514 6.786427 -0.44129527 1.0362515 -2.7166564 1.0485781 -1.7621616 5.0973625 8.503862 5.9621296 4.8124275 -5.907434 -0.92627656 -10.368696 6.3318477 1.7908173 1.5135137 5.1419578 8.919988 -4.141561 6.9564753 -9.023616 -1.6315258 -0.5540981 -1.9120535 -1.7337849 3.1386142 6.1677885 11.036052 11.416762 4.675185 -7.38695 -0.98958874 3.5989637 -14.719216 5.446628 9.469865 0.73405546 4.7540946 11.158931 -9.496259 -4.0964723 3.3185534 6.636147 -3.5976927 5.251975 3.0401194 14.807083 -1.2860031 -7.984903 1.6351407 1.3378708 5.7103853 11.597262 -16.038506 -6.607589 11.9422455 -10.045192 1.9789824 2.8176348 -0.83796746 -7.483151 3.9840765 -4.6775174 4.019307 5.565258 12.270564 16.225763 -0.13973542 -10.362025 3.2389672 -5.7448173 -7.812048 7.183492 1.9713137 5.399406 10.516117 -3.7667358 7.986276 3.6543589 7.3421555 -1.9698025 -0.4143489 -2.2606115 -1.0314574 14.937232 4.133105 -12.924889 -12.387157 2.371861 0.87365127 -4.179472 1.5975878 9.318881 5.001671 -4.437539 -0.21467306 5.8023157 9.737923 4.4671116 13.140131 -3.816167 -1.1255304 -1.7012974 2.844223 1.9343253 7.668809 7.333894 1.7774456 -9.054823 -0.99435544 4.432758 3.8863318 0.2941743 -10.400104 1.3391328 -0.5157636 0.16620508 0.4723314 -4.4479785 0.9037652 5.487046 -11.110513 2.1161795 -3.361186 -8.16441 -3.218343 10.267757 -3.9334722 -3.597962 8.115002 -5.8032894 6.1706533 -20.405464 3.1953142 -5.2535086 0.7612846 -7.6176844 8.404537 -0.85232407 0.9348197 -5.0810947 -5.139358 0.6392895 0.7382047 12.238482 0.6759891 -4.536332 0.8890546 -1.0096753 -4.0203915 3.8954787 -3.1559753 2.6497314 3.5912395 3.0002463 -3.507273 -4.7641406 8.218887 6.531184 -1.2055749 -1.7498363 2.045596 2.0616183 -3.3929732 7.3201094 -9.485893 -7.7530246 -5.460689 1.1014565 -6.3522716 -1.0807154 -5.6618443 3.6934087 -0.22749001 1.8878275 -7.954824 7.846785 -3.02724 -7.906363 -3.751756 2.150432 3.653885 -0.7485402 11.035862 -4.4695864 -2.8869524 7.126878 -6.4143043 -8.213868 -1.6348349 -3.7752364 -3.7632656 8.075979 2.9100623 0.7386562 -0.9324819 7.4442644 6.5752726 8.962343 2.0437865 6.3868365 1.7815905 3.5294294 -6.4537 7.3939962 -0.8634869 5.0889707 6.55089	22-tricosenoic acid is a tricosenoic acid having a double bond at position 22. It has a role as a metabolite. It derives from a hydride of a tricosanoic acid.
24898463	4.8700047 6.469991 -0.925946 -6.562292 -13.661447 -9.0127945 -5.4574704 -0.35109553 -0.168753 11.570861 12.280221 -8.911825 3.415387 11.219787 2.589804 -2.9867427 14.357732 -2.41129 -16.419645 4.59352 -6.087728 -11.738551 -6.3254395 -7.2878866 -12.3459015 -1.4496841 2.8955073 24.648676 -4.107964 -9.742561 1.1079136 -2.0314646 -2.302063 10.25337 13.973914 4.097083 0.004008971 7.586807 -1.9546006 3.707434 -3.3931537 4.6938567 9.79908 -10.265257 -6.7944484 -4.703516 3.4341598 -0.7113683 -2.614309 8.760116 11.710761 -4.170765 6.091227 5.474289 5.4235578 8.777358 1.2348968 3.6621754 -1.9202957 -4.3734903 6.04754 -12.070721 -0.74982345 17.537298 -5.741768 0.2745796 8.535595 2.010209 7.851678 -1.2928705 -2.1568098 7.1220255 -13.435854 1.1143204 2.4595797 -3.7801776 -8.204589 12.978148 6.8067794 6.844092 -7.888435 -2.6141183 -2.3016512 11.480572 6.9195647 -8.742771 4.0523496 -2.8644962 19.865976 -5.7093425 2.4630737 -2.4418216 0.42524126 5.4503627 -1.9730622 8.810434 5.658865 2.6612835 -2.8614175 -2.3087592 5.7238064 -10.305235 -9.052597 -3.0444949 -1.5004745 4.7545753 -9.308965 -7.8800297 -2.285845 13.72692 -8.350528 -0.69191796 -7.1772456 -4.3012323 5.573627 -2.7572203 -2.031656 2.7715569 6.3950996 12.404705 3.1643028 3.211945 -0.44344085 -2.9030437 6.1746807 -17.93935 15.169197 11.37018 -2.653671 14.948655 8.139008 -0.17808135 -17.867382 7.0211782 13.515752 3.0013351 2.5709803 8.615142 21.493906 10.083187 -11.8224125 -1.0371356 -3.0915864 8.028097 8.235926 -23.058424 -8.723038 8.116184 -7.553771 1.2937905 -6.754594 -4.259103 -16.494583 8.386918 6.6159096 -1.1991094 6.668608 10.874815 15.571593 -7.0111794 -12.015384 4.527887 -6.8519807 -11.427673 -10.581116 -2.3316755 15.098656 10.575009 -11.014385 0.7725783 4.2352757 13.5159 0.19038154 5.6077805 -4.616553 -6.3859754 9.96489 16.7518 -8.532167 -4.463864 2.5213711 2.0269947 -12.292924 2.3506331 7.609035 1.8112787 -9.395248 6.7249165 2.0351324 5.305465 8.752153 12.634728 9.469211 -9.001674 7.0838256 1.8621907 13.862923 -0.0060691535 3.9090748 4.601073 -1.3101022 1.8671291 7.572544 11.321149 1.0543087 2.8758469 7.1842256 -1.6879978 5.0247135 7.1449733 0.9123318 -1.2395474 -4.048026 -8.605653 5.402995 4.043627 -2.4502137 -3.3180842 8.427852 7.0441194 5.167327 -0.19927453 -9.318223 5.318984 -9.9060755 -3.333199 -3.0708315 6.795236 -1.9202732 7.4440866 4.48444 5.265238 0.62112117 -7.3391085 6.2989435 4.72621 6.360826 -1.3847929 -6.609239 -12.439749 -4.103748 5.089303 -3.2540417 -0.42092985 -5.3549504 -1.5226027 -0.034610063 4.060555 -6.941978 -3.2502081 5.176985 5.146832 -0.36390388 2.114281 -1.8471082 4.5872474 4.5941396 -3.9098017 1.2152776 1.2612196 -5.332944 -1.81814 -4.9420676 -1.19013 -4.287242 -0.7870821 2.2459173 -0.5687623 6.832264 -4.766879 -2.6174777 -4.079929 -0.9743198 13.834783 9.951297 -0.7475783 -5.375973 0.99848133 -1.0096784 -5.600499 -18.52603 1.6893201 -6.3612394 1.6621878 5.2631216 -5.901542 -8.507647 -3.1294785 13.363841 6.3479996 13.483821 0.38554198 18.317114 -3.6346655 -4.2237935 -19.675728 0.7425283 0.14657962 5.2380996 8.54327	Colossolactone V is a tricyclic triterpenoid that is 3,4-secolanosta-8,24-diene-3,26-dioic acid 3-methylester substituted by acetoxy groups at positions 19 and 22 and a hydroxy group at position 4. It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has a role as a HIV protease inhibitor and a fungal metabolite. It is an acetate ester, a tertiary alcohol, a tricyclic triterpenoid, a dicarboxylic acid monoester and a methyl ester. It derives from a hydride of a lanostane.
448151	3.040953 6.3849216 -1.5282245 -18.654982 0.42146182 -11.078019 -0.27423087 10.313148 -7.4024415 5.4355397 6.1294556 -25.086435 -0.3004114 5.8620877 -3.6354098 -8.38403 -6.7214885 -1.243916 -15.593413 4.1584277 -19.351128 -8.471277 -10.316596 -20.17425 -12.103002 7.6662807 2.3339355 24.679197 -11.840206 -10.520638 1.5902883 -5.115427 -7.9570303 12.970501 19.506424 11.018331 -7.108406 13.231871 -11.729752 7.1599603 -0.12496814 -12.412617 -4.9449916 -9.734226 -23.14209 -1.7941495 0.20062992 5.983278 1.4845674 14.947226 10.800874 0.4830041 6.242644 7.669099 9.338784 -10.633392 5.557061 -1.6105357 -1.6123546 -9.316679 -6.328433 -22.924223 13.521832 27.582594 2.6916006 7.109755 6.9654274 -1.8953795 5.795402 -1.5201077 -1.9261533 7.1354256 -17.310463 6.971943 -7.704363 2.0035136 -9.060541 16.742437 4.7408094 10.548306 -13.136732 4.516755 -1.0762188 9.739007 3.0525694 -7.619899 13.320048 5.235585 31.347725 -6.4014606 -2.7524362 3.225449 5.7777653 -5.4246483 -1.7961463 8.441235 -0.6927048 2.4256577 3.3415442 12.205032 8.216978 10.556779 -8.69223 -5.923648 -11.1623125 4.59802 -4.9248934 3.7112532 -0.3140548 18.847664 -13.256976 -4.395521 -19.418041 0.5844784 1.2699366 -3.1713514 -1.7164068 6.9970775 9.040593 19.836563 17.756882 10.014003 -14.323434 5.830803 -0.06522146 -23.961002 20.62568 25.125507 -4.3509064 4.4790773 26.819073 -9.719913 -14.708652 9.978606 9.549049 -5.5345187 0.569874 7.7968946 29.740112 -4.338463 -13.954736 1.2134908 -1.7088351 10.401134 14.805098 -30.310425 -5.5030746 14.585808 -15.271665 3.135983 0.57350147 -3.4507277 -19.846447 11.93139 -0.21538569 -2.6141803 9.038088 19.156462 20.6009 -1.5001242 -12.928709 3.3842971 -10.068507 -17.539972 4.1115246 -2.0970223 13.586469 11.1548 -10.102767 5.5624356 5.2400618 20.739336 -4.9537706 1.7945986 -8.69444 -12.841881 22.97442 14.45297 -23.219633 -30.747322 6.331791 2.2871664 -5.9062967 4.0536647 14.4968195 11.154892 -0.74600554 7.2663646 8.557864 18.114414 5.9326997 25.611761 -6.5397205 -9.710706 0.2749805 -1.6132449 0.9395552 9.07697 4.34731 3.4547088 -9.946949 1.9642086 9.228762 12.891952 3.4526315 -8.43047 2.9540467 -1.0952812 5.913491 5.2086477 -3.4024627 -7.2681985 -5.2837152 -11.304428 -7.5739145 2.2866669 -5.789827 4.8666883 16.192724 -3.0270035 -7.2164946 2.7342896 -9.2147665 6.1091876 -30.813557 0.5175442 -10.713655 5.710394 -10.479576 13.593991 4.2191825 5.4585648 -10.689678 -10.384453 11.533677 -3.4159176 17.864264 -2.0104713 -4.5669823 -2.1789536 -5.714725 5.0861254 7.9124146 -6.705962 11.100463 5.5616264 -4.074594 -6.9635057 -7.5842524 3.9447863 8.3823 0.036282193 4.5257254 6.0425987 -1.639386 -4.369657 7.1171746 -9.533104 -5.73583 4.4979663 2.9513116 -4.4991455 -2.3308024 -0.6595396 16.659452 6.8911204 5.823738 -3.037336 9.164174 -6.9830923 -3.6033652 -10.558413 1.3217791 -1.7869353 17.467083 12.286197 1.4723989 -2.9050019 7.462166 -5.6617885 -10.873093 -0.10615331 -7.3649435 2.2303748 17.58357 1.2336994 -5.2730207 -3.5922315 10.50026 5.859208 13.580821 7.462187 12.770376 -12.358332 -2.3681295 -22.13252 0.24483404 3.6516528 3.5682902 9.546949	2,3-bis-O-phytanyl-sn-glycerol 1-phosphate is a glycerophospholipid that is sn-glycerol 1-phosphate carrying two O-phytanyl groups at positions 2 and 3. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate(2-).
4784	-1.6801628 1.9438621 -1.2251048 -0.44546598 0.18114428 -3.1632807 -3.1516197 1.710661 -2.6997182 1.6318462 3.066633 -1.669102 0.007504858 2.2265787 2.3361447 -2.3801332 0.3659502 -0.41261137 -4.309034 2.6071823 -4.4058294 -0.19671401 -0.065394975 -2.7038317 -0.57064426 -0.80576885 -0.9614744 2.3176105 -1.436995 -2.1360002 -2.5038822 -0.7229813 0.9036422 2.2240193 -0.5974356 2.0853324 1.8600688 1.0428586 0.16786602 -0.7999139 -1.7183164 0.68852943 2.87789 -0.42340973 -3.4146261 -1.3098233 4.503838 -2.2364564 -1.7520736 1.3812281 3.0435388 1.4375254 2.020346 1.4651985 -2.0530224 0.7826158 -2.0590446 -2.7313805 -2.8754368 -0.32075384 0.5047721 0.8139225 -0.34795284 0.4393506 -1.9290051 2.2750216 -0.8594553 -0.29944974 0.4620508 1.416936 -0.7078217 1.7808362 -0.7193373 0.37995166 -1.3187081 -1.6591998 -1.3619672 3.432191 2.4527807 3.9335275 2.1919134 -1.22654 1.0200818 0.68185276 -1.3303175 -1.3493574 0.045011222 -1.0647038 3.9814522 -0.32250398 -0.5431869 -3.7570071 -0.6193424 0.5823763 0.24527325 0.7281496 1.5456897 -1.456039 -3.9883804 0.7618992 -2.3624463 -0.5617181 -2.114529 -0.3007154 1.5077806 0.5475293 0.41343066 -2.3420322 0.7228695 1.0503169 -2.8648784 -1.4878116 -1.5444587 -1.9387603 1.2573026 -0.82848465 2.194489 1.0455886 -0.6880405 3.505354 0.70431817 -0.6372871 -3.345836 -1.898818 3.5951622 -3.0444834 2.351181 1.8354287 1.3600191 0.25736788 4.0121894 -0.89961636 -3.0194893 1.703508 1.9712555 1.0571605 0.2257736 -3.8091702 0.016855478 1.4753859 -1.648085 1.2199457 0.5189031 1.7454652 6.391399 -2.7454922 -1.9859 1.7747909 -2.1880765 0.67097163 5.4526143 -4.413665 -3.0818207 0.15939623 -1.4058425 0.32437038 1.7040702 -0.24063325 0.5144768 -3.204833 -0.241789 -0.65135694 -2.5039365 0.7886037 1.7079493 -2.0025518 5.2620506 0.9491833 -2.3171768 -1.2144619 0.30060214 -1.1806538 3.7452981 0.11362292 2.3416412 -2.1033971 3.460172 0.15533596 -3.3356333 -1.2427166 4.002943 2.2364016 -2.5511482 -0.10222967 2.3011627 2.1546934 -3.4729729 1.9953135 -0.45016173 0.43871868 4.63043 0.5100588 0.5495289 -1.647536 -1.1782403 -2.0817351 2.9649992 0.74275374 -0.4822758 -0.06872284 -0.39479968 -5.924121 2.2819915 2.5229273 0.62594324 0.9050513 -0.06565885 -0.92806435 2.8023179 3.0853863 -1.6064775 3.7791817 0.94384617 0.9432569 3.571308 0.5435484 -2.403334 1.3255955 -1.2885106 -1.2047532 1.2076652 -4.4741187 -3.2588508 -1.4668777 -3.7054167 -0.6484728 2.5224998 0.024679467 0.6831623 -0.41053292 0.936615 6.067896 1.262817 0.11286631 -0.82034624 0.21308808 -1.1493046 0.9547726 -0.108197086 -0.2779203 -0.03641419 -2.949802 -1.8369031 0.92726576 -1.8354264 -1.2312198 3.2092714 -0.71455216 -4.0528145 0.45008135 0.31761044 3.3916426 3.6772747 -0.55440545 -2.8273022 0.15891378 1.6258501 -2.2931807 0.2861065 -3.2791808 -0.59699404 -0.8589611 -2.3962166 1.5849962 -2.5705106 -2.9764152 -1.049119 0.6990229 0.7911868 2.6860871 0.90051275 -0.99911094 0.58062357 4.3557844 5.878271 -2.691058 1.4761782 2.507348 1.2445748 -1.4751303 -3.6978717 -3.953042 -3.2032807 4.257699 4.2311296 -2.0896442 2.9315696 -0.0016533658 2.978548 0.7799874 3.021345 -0.41765407 3.3447618 -1.1869086 1.3059182 -1.6430225 0.4351995 1.0289842 0.7693449 2.2049587	Phenylmethanesulfonyl fluoride is an acyl fluoride with phenylmethanesulfonyl as the acyl group. It has a role as a serine proteinase inhibitor. It derives from a phenylmethanesulfonic acid.
644109	6.904926 21.41256 4.782969 -9.319719 8.731137 -25.699184 -3.5765815 18.155048 2.8220086 14.190493 16.692192 -18.082878 -0.5976225 6.6186295 4.464704 -10.066177 6.1916614 2.3486354 -36.65952 13.061178 -21.841671 -18.852583 -18.299276 -22.801125 -16.665993 11.422801 4.0435176 20.936089 -10.113571 -15.963823 0.6656213 -2.3249748 3.6794446 18.524994 21.551794 10.299858 0.6588433 26.37889 -0.8502429 6.9796953 -13.7637825 -4.2438965 -5.167845 -8.81635 -24.257837 -0.5997292 5.493577 2.0998933 -2.1418085 13.366043 23.06232 1.5689977 14.7620325 14.146183 20.321594 -9.2809 3.6692894 -1.931616 -7.4410334 -14.497506 3.1481187 -18.052057 11.849682 23.261612 -1.0459139 -0.960181 4.3730216 0.87304413 6.78234 3.0584712 -0.015393319 5.8247156 -22.604074 12.740323 -1.3611467 2.9256518 -17.27517 12.16465 5.740884 6.445819 -11.787512 -10.3286495 -0.4578675 12.764394 2.9283533 -2.4769523 14.321678 7.9034343 22.16708 -13.61298 -2.7757373 2.5403595 10.594647 2.9349594 -5.142225 -1.5295804 15.172652 -2.7984974 9.490316 7.8585157 12.916306 11.826444 -14.183693 -1.6331142 -6.0247107 1.1497693 3.1800108 1.2573599 9.472971 26.629745 -19.721428 0.03921698 -15.634589 -3.5113568 14.140895 -3.5331912 -3.1574752 3.9032683 16.146603 18.38668 23.03779 1.3935784 -29.370077 -0.8137478 12.777344 -28.557947 31.16711 19.600689 -2.482516 23.514505 19.161625 -3.358153 -19.346535 21.322605 29.941553 -1.0914149 10.871918 2.3727396 33.478195 15.520238 -5.52382 -4.358378 4.841713 18.872828 32.813572 -30.23353 -10.28919 31.813694 -28.14999 5.24688 18.276981 0.20751542 -26.530125 5.9370646 -11.431245 8.111184 22.99968 26.333782 31.561443 -12.022033 -18.949404 2.0169206 -25.80241 -13.524787 12.804477 -9.746781 32.78073 16.991686 -17.590952 1.9073231 9.20415 16.275122 11.216677 -5.992424 -0.008213103 -6.677006 31.480688 11.585406 -9.669645 -11.281794 2.2145593 -1.8915768 -8.836587 -0.93689513 19.745941 4.550745 -2.7676783 -4.247958 5.671223 3.5176358 16.483187 18.129513 1.2927033 -5.1422544 -5.433993 8.371364 2.475382 0.8411554 0.56077534 -1.0847951 -11.9722 -11.179922 14.122311 17.608942 3.6107135 -1.7084941 2.7492423 -3.2917159 11.26806 13.221722 1.779117 4.104784 3.798297 -2.0569763 1.5050204 11.464112 -10.417056 7.627966 17.280405 -3.6558125 -5.803643 -5.657712 -10.91598 10.758578 -26.350327 -8.769344 -8.623106 1.7044405 -2.3049426 2.4385388 -0.8329718 13.042008 -10.567961 -7.609742 -0.9758354 2.617178 23.908178 -3.0767484 -5.497773 -3.7267292 5.1845927 -2.0168371 0.6372621 -6.1950855 13.508613 -0.14224371 3.536421 -10.748069 -5.955672 2.8799539 17.138481 6.82144 4.1998224 1.9700326 -1.7063993 6.559498 7.287792 -24.716045 -9.801601 -5.597933 -2.642688 -12.382754 -4.9682865 -5.111107 9.645355 -4.3034787 8.713748 -2.0843825 13.028709 -8.027129 -3.5264702 3.329274 13.626043 -1.0850214 21.260519 12.071922 -6.3988447 -15.655474 4.3971357 -0.5571052 -1.4099995 -7.4356194 -9.602247 -1.099996 16.893417 -7.573638 1.0475775 -6.6508822 12.560497 -1.9694599 18.656984 -2.9365218 17.929976 -5.2254515 4.6706824 -21.380522 1.5472003 7.774039 9.193514 10.356847	Palmitoyl-CoA is a long-chain fatty acyl-CoA resulting from the formal condensation of the carboxy group of hexadecanoic acid with the thiol group of coenzyme A. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA, a palmitoyl bioconjugate, an 11,12-saturated fatty acyl-CoA and a 3-substituted propionyl-CoA. It derives from a coenzyme A, a hexadecanoic acid and a hexadecanoate. It is a conjugate acid of a palmitoyl-CoA(4-).
11705814	1.8177354 7.6412992 -1.8562548 -8.472489 -3.0933666 -5.457906 -3.1767201 5.9329405 -2.9300041 8.458853 9.615281 -5.8634 4.966397 4.1044593 3.4344952 -6.2023463 4.0306425 1.0916159 -15.940738 -3.0061474 -1.9105339 -7.159859 -6.1067257 -10.258487 -6.622827 -0.8379061 2.5483992 16.559198 -5.701603 -6.9137974 -1.5193381 0.036171146 1.2610941 3.543466 11.326823 6.1392984 0.19092047 7.7216516 -0.6131281 -1.4525232 3.1116562 -2.2102697 -2.226581 -9.03278 -10.139069 3.5584662 1.4360502 1.599097 -1.3587286 6.115514 9.480966 -2.8578095 8.787969 9.070403 7.7335014 -3.8906221 -2.4893205 -2.0824428 -3.379407 -8.859841 5.038236 -8.455408 4.338155 14.475237 -4.002233 3.534757 3.9757702 -5.168967 9.463216 1.0661638 4.593326 5.981536 -12.827361 4.191884 -3.2303772 2.2645504 -8.46339 5.040329 4.5722914 -2.8864486 -6.804355 -0.7798757 -2.6670017 3.8296778 1.1784 -1.1345185 4.657519 -0.09691051 10.786754 -3.1498199 -2.4153285 2.1701288 9.467024 0.52037346 -1.1780406 0.95599395 7.8796005 -1.1320661 5.7577896 -0.68548775 6.2884426 0.5996865 -8.957917 -5.8948593 -5.503521 2.8348732 -0.8270588 -1.3791037 5.75712 7.0567985 -5.556992 0.3432318 -12.44487 -1.776086 -0.54434836 -4.0458055 -6.3005724 3.3689961 6.226945 11.934446 10.688691 2.2143514 2.8019977 3.59211 3.254713 -16.875128 11.710415 12.04208 -2.6410868 10.4498415 7.658845 -1.4710655 -11.172733 8.510255 12.506317 -2.5500214 0.08387201 3.7184818 20.9615 9.449336 -7.68089 -0.66698647 -2.1631477 7.822075 10.338212 -25.20311 -2.728878 7.7141743 -15.699537 3.4205558 -2.381916 0.56926864 -16.963003 6.394382 3.1553473 0.33605382 8.92495 15.699517 18.808382 -7.39045 -15.473701 3.449256 -5.6428556 -9.646428 4.596329 -1.8374329 6.3119287 9.247786 -8.983631 3.6116219 6.4935093 12.458879 0.5030045 1.3920007 -6.754605 -3.7905443 16.067154 9.635978 -5.342792 -7.2218695 -0.5361991 0.14027493 -9.378814 -0.6725718 10.085246 3.9149847 -2.8977714 0.38901776 1.3592807 1.912711 1.6213082 14.92422 4.6588397 -4.3898873 1.5227746 2.820271 7.5591044 1.1054498 0.2194147 4.113259 -3.6107364 -0.050972722 6.445278 6.5198345 1.2269311 -1.6284322 1.8955872 -4.024322 3.0018795 2.8752267 -5.3702316 2.8242526 -0.06394865 -9.265918 2.7441945 -1.0081905 1.913099 0.6352675 11.762802 -2.4191601 -1.6829399 9.010966 -6.3937044 6.4928074 -14.862398 3.946214 -5.1323357 4.113629 -1.5628556 2.9551773 1.8777976 4.4758596 -5.1941137 -6.6336703 3.3649821 0.05625537 6.5352197 -5.5998034 -6.675134 -8.797076 -0.23969716 4.4793673 1.2605224 -5.439718 2.231509 3.666439 -1.7310905 -0.96242094 -2.5571418 8.944621 3.6982713 0.117929205 1.272226 0.9769513 1.380786 -3.2912078 5.2738523 -9.714556 -3.328683 -1.2674915 -1.4666647 -10.792045 -3.1941476 -1.0805773 2.8966525 5.3965607 5.1203713 2.1762357 5.4202137 -4.9134064 -4.03445 -1.4186591 4.3198743 0.6005215 4.619408 11.420817 -2.0053282 -3.407528 5.5507946 0.92612445 -8.558339 7.1104283 -8.054948 -2.010588 8.872422 -3.0306416 -0.27123973 -1.9510515 11.12842 6.6947083 8.807252 1.5457126 8.382916 0.6408708 0.7380871 -8.175571 -0.40208352 5.2034216 4.3337474 4.473895	Sn-3-O-(geranylgeranyl)glycerol 1-phosphate is a 3-O-(geranylgeranyl)glycerol 1-phosphate. It is a conjugate acid of a sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-). It is an enantiomer of a sn-1-O-(geranylgeranyl)glycerol 3-phosphate.
37766	-2.7259872 4.124704 -2.504452 -1.711854 1.4837254 -7.376836 -7.3715973 3.9340491 -4.433292 2.5283768 5.779399 -5.0545044 0.20968038 8.760893 5.765587 -1.9341068 4.409192 1.1895734 -8.896401 3.6177366 -5.048381 -1.0303628 1.6111248 -5.4401555 3.6362252 -1.2279785 -1.7708237 6.4823 -2.5112927 -2.8269734 -3.4365118 -1.7952497 4.455664 1.4207842 -1.9212202 3.5284991 2.4151716 2.377479 0.5641516 0.03938658 -2.0568419 3.0193212 2.0918856 -4.810172 -0.22771582 -1.3435365 8.868567 -3.5598986 -0.09982561 2.4362698 4.862513 0.13960424 3.113446 3.663178 -4.51573 -1.5259854 -5.4736524 -6.08186 -5.3732157 -0.21470411 -1.5403533 2.1532261 -1.878429 0.1494396 -2.5195994 2.2318525 -2.357583 0.69547975 -2.8654275 3.1802106 -0.0025889277 2.0136495 -0.46755862 0.9759496 -1.714902 -2.5409336 -2.830496 7.165218 6.206701 8.189956 3.3283138 -3.6672 0.6204382 -1.1191804 -2.9355872 -0.19651815 1.4855028 -3.4682283 6.135335 -1.0121152 -0.6867762 -8.428215 -0.9917164 1.1282496 1.7040923 1.3153746 -1.4443867 0.34315202 -8.579984 0.19733506 -4.392079 -3.6155298 -5.0660625 -2.1244931 4.1983385 0.113379106 1.5847476 -5.6816983 2.9951918 -1.8899689 -2.5222929 -4.654744 -5.001744 -1.7443683 8.48269 -5.081561 4.1954365 0.28623715 1.2360572 6.956708 1.4339302 -0.9443603 -6.673636 -0.3735435 9.838351 -6.1184645 1.8159512 6.102768 -0.007778667 0.54549867 5.273306 1.3679477 -7.2287803 -0.8415573 7.155479 4.45223 -4.846514 -8.191205 -2.0289817 5.7163854 -3.432512 -0.7447785 -0.4130429 5.3994017 9.671788 -4.437184 -0.5865735 -0.49915943 -6.3786387 1.7879832 11.335879 -6.003978 -13.534307 2.5627296 -2.293729 0.928482 3.0508943 -0.9736024 -0.8933747 -9.029071 0.22039767 -0.90735435 -3.469594 -3.808205 6.0378857 -2.4261131 9.141231 3.1825013 -3.1854496 -5.117226 -2.1361394 -1.96207 6.5502315 -1.2860922 4.280691 -3.8025076 3.0560694 -1.9398675 -6.429145 0.14030656 9.6060095 -1.4176145 -5.775127 -1.7848679 3.7722054 -0.6098139 -7.9639 2.7911246 -3.795762 0.05072832 8.855597 -4.089982 -1.1222608 -2.4615068 -6.7795177 -2.0023086 4.953029 -0.37054682 -3.546564 -2.2108119 2.5265033 -11.338868 2.148425 1.7416365 0.12674259 2.340713 0.79583293 -2.1357808 7.983708 2.2494667 -1.6200902 8.393533 0.39547357 1.7916342 5.7787013 1.4999832 -3.3973591 2.9231994 -2.166448 -3.6933541 2.3940272 -9.824635 -5.3181057 -6.2068944 -7.0420537 0.12926391 7.654643 -1.8099482 1.6313341 -4.1615424 3.0807886 9.488287 3.5159752 -1.3892384 -4.3405657 -0.56838375 -2.7404337 0.46924207 2.2277126 -1.6515436 1.1818951 -6.0218244 -3.528349 0.16812046 -0.9124616 -2.075848 3.5330424 0.31148255 -5.581876 2.7819538 2.534813 5.669879 4.7138968 -1.6577328 -4.831929 0.13349089 3.4053555 -4.3765454 1.7319542 -7.9566326 -0.550723 -2.850464 -7.401191 5.4852204 -7.499687 -0.8675323 -3.8295171 0.6626847 0.8716024 5.889226 4.1048546 -2.8428032 1.0731686 10.098113 10.831776 -4.3420568 4.009351 6.8684134 0.53233767 -1.6342149 -7.545496 -9.742971 -5.1368127 7.097581 3.2339776 -4.066087 6.180681 -0.75569665 5.1145897 -0.1410419 1.3790509 2.4628696 6.298647 -2.467034 2.6279244 -2.4515934 1.9316555 -0.27411813 0.86364484 3.5667458	Chrysen-6-ol is a hydroxychrysene that is chrysene in which the hydrogen at position 6 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.
16759324	2.7917225 4.5626526 0.8574191 -6.1900907 0.9458626 -4.4113584 -4.576514 4.0843477 -7.3010197 5.613159 7.5176616 -7.6154957 2.899914 -2.357363 -0.9931522 -4.838405 1.5147691 5.0710354 -9.549382 -0.38743895 -2.5605385 -1.9779546 0.4544745 -10.62862 -2.764192 6.6796765 1.0614988 9.305762 -5.267435 -5.7826653 0.46353185 -4.950401 -1.6753085 5.589144 8.883189 5.3434815 -4.0228896 10.965224 -0.62772644 6.696475 -0.49967182 -8.71207 -1.2720513 -2.131511 -9.781059 1.2748227 -2.2249787 2.9298158 -1.7998041 5.087953 6.1134634 4.330621 6.129094 5.7676587 2.651516 -6.400317 0.32340312 -1.3041228 0.4764036 -4.184095 -0.4175612 -9.096905 -0.030343644 10.927447 4.1898203 1.2699047 0.6197041 -0.46492374 3.3579347 -4.7931266 1.9938349 -1.8125657 -5.0400534 3.2543077 -1.5552793 1.5232267 -1.1068594 6.0822515 3.0268168 2.519396 -5.2314324 -0.83185923 0.0936424 8.974115 2.3693578 -0.114826456 1.0937041 1.4167194 10.023315 -6.4773383 1.6826391 5.6824923 6.2003503 -1.7373033 -1.0354093 -1.5282017 0.3529236 0.0047726836 3.6028056 5.828545 4.552507 3.1155632 -5.034201 -0.44355023 -7.468712 5.2409096 1.7569536 0.9060401 4.1679664 7.6544824 -4.2277384 4.2340937 -9.1147585 -2.7537532 0.44378892 0.30514604 -2.5879738 5.0538325 5.839485 9.260245 11.632927 2.0018911 -1.5439694 0.48221478 5.2203693 -15.42937 7.220907 11.025311 -0.6636869 7.552198 11.168893 -7.55013 -3.7611537 3.7095468 6.5194435 -3.7304611 3.7142665 2.1079233 12.032773 1.8409098 -4.8669753 0.20731772 1.560413 4.390392 9.060579 -13.901353 -4.865321 10.072772 -8.832083 0.009906173 0.8701208 -0.7083477 -7.580601 2.3401277 -3.7573535 2.283543 3.4056368 8.920299 13.790843 -2.1475272 -10.251041 3.3797464 -3.3043585 -6.5256543 8.190181 0.7395197 3.8703458 9.727031 -4.2744694 5.956388 1.5824801 7.447799 -0.80608666 2.2670481 -1.0116909 -0.14812393 11.5238285 3.9014113 -9.752497 -9.756222 1.1395627 1.850633 -4.0343146 0.41148844 7.2927904 3.6494164 -3.16413 -0.61651367 5.134046 8.039227 2.7891788 11.553391 -1.5077999 -1.4429148 -0.2577481 3.4938161 3.4529872 5.905935 5.828651 2.368231 -4.3928857 -0.24474116 2.440743 1.7623359 1.6796228 -6.764773 1.1411965 -1.0882379 1.4592931 -0.29451412 -4.2296877 1.3926581 5.866528 -9.427348 2.82654 -2.679608 -3.5130665 -4.014632 7.162179 -3.5357091 -3.0855482 7.174319 -5.962739 4.1180463 -16.84851 4.0048513 -6.1121736 -2.02393 -6.3445716 6.5585527 1.6139102 1.3713874 -4.3671927 -4.560349 1.5144595 1.8126625 11.052689 -1.7726642 -4.4456444 -2.1355991 -1.6316009 -1.4925883 2.2589593 -1.6887227 0.56194013 3.3229513 1.3991139 -0.71357334 -3.670925 9.762066 7.2856917 -1.0271025 -2.203076 2.7893677 2.8650687 -2.39036 7.583697 -5.6561646 -7.05707 -5.8271403 2.743887 -5.6594963 -2.2931268 -3.6258974 4.593069 1.1157001 3.1278293 -4.407917 8.086943 -2.5893877 -6.097339 -2.9431312 1.183359 2.5553076 -1.5623015 10.8222 -2.552023 -1.1826887 7.0449076 -4.9377456 -5.932991 1.6341872 -3.1835294 -1.6577073 7.324735 5.3033624 1.6143702 -2.5107691 5.9380007 5.5640707 6.807154 1.7522216 4.3923244 -0.023742877 3.8268077 -4.344648 5.4270663 0.91174114 2.1265678 4.336937	(11Z,14Z)-icosadienamide is a primary fatty amide resulting from the formal condensation of the carboxy group of (11Z,14Z)-icosadienoic acid with ammonia. It derives from an (11Z,14Z)-icosadienoic acid.
5284583	1.9748513 3.273722 -2.235362 -1.6960609 -1.6862853 -2.611231 -3.3986492 0.98740715 -2.6140847 1.900516 3.0133867 -5.118725 -0.18964466 1.4471271 -2.5704875 -1.2706443 2.3825483 0.08633657 -2.586666 2.2849839 -2.9302163 -0.12085311 -2.9604208 -2.568284 -0.8451649 -0.07046875 0.5020607 4.5829797 -1.8069415 -2.3076608 0.52361315 -2.0894308 -0.7926358 3.285745 3.1359096 -0.21010101 -0.73255026 0.75495744 0.043749973 1.9513952 -2.2593684 0.065915436 1.1962525 -0.5529343 -2.784222 -0.8861703 0.49052176 -0.8852777 -1.4557884 1.0841998 2.5395122 0.458024 -0.24488041 1.1263409 -1.1285834 0.84848607 0.5334419 -0.6737846 -2.0516899 -1.3134031 0.65589124 -1.8953695 0.18738183 2.5537004 -1.0827239 2.022849 1.852813 2.2568145 -0.290142 1.3461604 -0.1349854 1.2252876 -1.8712351 -1.6513001 0.3663815 -1.935905 -0.050709743 3.0958068 2.745324 3.7560506 -2.8544552 -2.2843084 -1.7017428 4.7807655 2.6053185 -3.3193011 0.46940094 -0.11056038 6.1890945 -2.5757706 -0.24548347 -0.2772753 -2.153784 1.5956997 -3.046199 3.2472122 -1.5588212 -0.5199633 -1.9001701 0.7842297 1.0194006 -2.2908964 -3.212473 -0.45263577 0.9243251 -0.4624126 -0.70675325 -1.0479491 -2.6507154 3.218352 -1.284115 -1.6115689 -1.6925514 0.5415655 3.8277738 -1.2418149 0.779623 1.2993156 2.6938646 2.8596823 0.14182836 -0.25345102 -2.7305763 0.0045890994 1.831357 -2.924406 5.311698 4.0421195 1.1281245 2.4536262 4.3004956 0.049693916 -4.8621287 3.9743645 3.7744606 -0.22464167 1.895961 2.1208937 3.5512218 1.8676431 -0.32510024 -1.2772876 0.08761522 2.5733256 2.1660655 -1.538616 -2.451468 4.3095446 -0.6753731 0.2556438 -0.5148221 -0.41849267 -2.9471917 -0.16410883 -0.21633092 -1.2193516 2.534062 1.187356 2.130024 -1.5138173 -3.230423 -0.4455557 -4.501349 -2.874159 -0.75944614 -3.7184868 5.5296764 2.3170686 -2.4959264 -1.581521 -2.3946395 1.5203112 2.4606433 0.45516068 -0.54539406 -1.2530439 0.7160125 3.7239158 -2.730473 -2.072912 1.9666244 0.3086053 -2.6965365 0.28001744 2.6264875 -0.7805149 -0.77727497 1.2983737 0.75859183 2.475286 3.794817 2.1417727 2.6454506 -1.2479686 -2.2771366 1.2070186 2.2175796 0.33181536 0.4966042 0.66281027 0.57884663 -2.185236 1.0096147 2.583365 0.7873271 1.5281806 2.2896526 -0.28990617 0.9344218 2.9456112 1.4077162 -0.6632829 1.063153 0.64350307 2.5220103 0.6508465 -0.6826987 -3.1464324 -1.2180487 0.8626489 2.030857 -2.3523962 -2.3677316 -0.48157543 -4.1118536 -0.30781204 -0.82708806 -1.8233541 -3.3231018 0.95214796 -0.6598434 -0.1057158 -0.47841352 -0.3237975 1.6595716 2.1710775 1.9690139 -0.29989552 0.6376083 -1.2849346 -0.8217759 -1.6482408 -1.9506068 0.22145335 -1.7657497 -1.8797393 1.5685709 1.2262335 -2.3337212 -0.1301085 4.3356857 1.767711 0.58797663 0.96244276 -1.5757915 1.8426034 2.2717214 -1.978438 0.6820277 -1.8134108 -0.7766903 -0.8818757 -2.3254175 -0.0978445 -0.99467826 -0.6508131 0.05968986 0.6861272 3.3214645 1.1177285 0.06362249 -1.2151189 -0.09474307 2.192882 2.6486573 -1.9335985 -0.7162627 -1.1594561 -2.2883444 -2.3402443 -4.1539907 -1.4405729 -1.4610846 0.9776131 2.2434976 -1.6309347 -0.6763308 -0.33475992 1.0401407 -0.11815784 2.299092 -1.0891988 3.0086865 -2.141342 -0.17599736 -4.4526634 0.9529488 -0.6524005 -1.1410332 2.710336	Levetiracetam is a pyrrolidinone and carboxamide that is N-methylpyrrolidin-2-one in which one of the methyl hydrogens is replaced by an aminocarbonyl group, while another is replaced by an ethyl group (the S enantiomer). An anticonvulsant, it is used for the treatment of epilepsy in both human and veterinary medicine. It has a role as an anticonvulsant, an environmental contaminant and a xenobiotic.
11953877	1.5629374 0.23454602 1.3839532 -1.3518089 -4.036578 -2.0506608 0.6166531 1.6667026 -1.10229 3.7764952 2.0078337 -0.79631245 1.5636023 -0.7983358 -0.757764 -1.9806217 3.3485444 -0.16556613 -3.118679 0.7520888 -2.588834 -3.2023447 -0.108006194 -3.6426222 -2.6596377 0.030551314 1.9892673 4.090503 -2.4072459 -2.5410547 -1.4853605 -1.904975 0.85112983 3.6288798 1.6079867 2.3435159 1.5993314 1.8723838 -0.07821718 4.635924 -1.2533458 0.1614881 1.0976278 -1.0927129 -1.913259 0.82913357 1.7942367 -0.4870841 -1.5435311 0.8725203 3.3049045 0.39022505 2.5289881 1.748722 2.3673615 2.6406984 1.0515928 -0.90981585 -0.4008543 -1.0047001 2.0233617 -2.9960644 1.0886374 2.726193 -0.45046476 0.37561503 2.087726 0.1553098 1.5258125 0.22594939 0.6919038 2.0052385 -4.0866575 0.5499748 -0.7562669 -0.67633593 -1.7886353 -0.7202206 1.0747781 0.47486502 -1.3218489 -1.0894858 0.19127148 1.6380434 1.5446286 -1.5827247 0.38687947 2.1055555 1.5154699 0.7151739 -0.5790332 0.48733932 0.3454968 2.287992 -0.8657654 2.2535236 2.2522874 0.5595357 -0.25571454 0.079576224 1.6184072 -0.10628876 -0.5145701 -0.8815379 -1.8203174 -0.56794345 -1.9247092 0.97015965 1.0557802 3.4553056 -1.5089735 -1.5104222 -3.1589174 -1.3595407 -0.058934063 1.1321874 0.6427572 0.8468282 0.8048135 1.1238475 1.015304 -1.1550077 -0.5823719 -1.5064964 -0.5707972 -2.050514 3.0519288 2.8680115 0.49248338 3.3505704 2.3011553 -1.0580968 -3.7794435 1.8775324 1.6153058 0.9077956 0.8207674 1.5000196 4.5146656 0.42107955 -2.1045115 -0.720484 -0.50735515 2.4846969 3.5892282 -5.2574744 -1.2961714 2.3447096 -0.6262717 1.3090552 -0.7026353 -1.655992 -3.3349 0.86748147 0.42823145 0.45391923 1.3511133 1.5116615 2.6314204 -0.13933675 -2.9069057 1.4085933 -1.793466 -2.3633034 -1.1176945 -1.4301308 3.9241679 3.6032941 -3.1948435 -0.28927457 1.1497526 3.3977876 0.90051585 1.1779207 0.8396616 -1.5667385 3.6266048 4.3671017 -0.7572417 -1.5512098 2.8565996 -1.2408931 -1.9998611 1.1698966 0.28695562 -0.8787204 -2.7351954 1.8244983 0.28695437 0.91381913 2.232182 2.5408936 1.4894714 -0.5748416 0.68245703 1.9987661 2.0046964 -0.52829033 0.24677277 0.16196996 -2.8454702 -1.2460183 1.3002264 2.5597835 -2.2433872 -0.41580734 1.1973855 -0.0024918318 2.193557 1.5691429 1.3028928 0.5805483 0.6079697 0.023975417 2.2496614 0.82706445 -2.933085 -0.473503 2.2497244 1.3762732 1.0613029 0.49820158 -2.4197798 1.420774 -4.6260204 -0.82694083 0.037450686 1.6754581 -0.58194345 0.12442126 1.562578 2.2851222 -1.0612341 -0.7665657 0.7885987 0.787647 2.0141654 -1.0736693 -0.87723863 -1.3586706 1.6449149 1.3318368 0.253191 -0.9059206 0.7875814 -0.58690107 0.54595363 0.88000333 -2.0810635 -0.078318134 2.4972713 2.9979591 0.4688799 1.381872 -1.6639253 -0.28334913 1.1680492 -0.91106546 0.348565 -0.54676145 0.60867596 -0.17275831 -1.1965755 -2.0086808 -0.25397825 0.113310166 1.048009 -0.105887935 2.445277 -0.7230619 -0.010856956 -0.2862323 2.1062634 2.6922607 1.9241849 -1.5739831 -1.1427802 0.46585104 -1.1111774 -0.40304422 -3.2283254 0.43408298 -2.5378525 -0.82667726 1.4907948 -0.9073299 -0.22665486 -0.9087825 1.4889377 1.5298204 5.1168423 0.27914536 3.2702444 -2.5319889 -0.63476634 -3.6399019 0.113509506 2.5305767 2.9352982 0.77315074	3-hydroxy-3-methyl-2-oxopentanoate is the conjugate base of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a 2-oxo monocarboxylic acid anion, a hydroxy monocarboxylic acid anion and a branched-chain saturated fatty acid anion. It derives from a valerate. It is a conjugate base of a 3-hydroxy-3-methyl-2-oxopentanoic acid.
24873746	7.323407 5.9732876 -2.8279216 -4.5171804 -5.8424454 0.14073381 -5.795551 0.8441159 0.10465556 9.537683 9.723298 -9.96561 -0.42691284 16.094406 3.560479 -2.2408864 16.09722 -2.0104594 -9.960869 2.3145173 -2.6885328 -11.688583 -8.711012 -2.7865741 -8.284284 4.470993 0.865723 19.340279 -1.1337205 -8.447403 1.5630692 1.5926589 -2.0463305 6.547615 13.146987 0.12786731 -2.0279548 5.7971067 -4.9950423 -0.5261984 -4.8289747 1.1462945 14.596011 -6.91277 -4.806262 -1.0137241 0.9266835 -1.208396 -1.43266 4.5232954 7.036616 -6.4171615 4.93195 3.4856653 2.283407 8.855387 -0.23836184 6.052725 -1.3647996 -1.1541115 7.6489587 -7.9610305 -4.1147685 14.509916 -2.9496002 -2.451826 2.6165829 4.6736627 2.996846 -4.887637 -2.1821942 1.2542117 -9.83531 -3.3867304 4.7662115 -4.034455 -1.1636475 11.360447 7.033008 4.206761 -4.864168 -2.1147404 -1.1431701 9.81116 3.4325268 -3.6653945 2.9586792 -6.675753 13.573634 -5.8965483 3.1966653 1.2807406 -0.7090075 1.1359115 -1.5333523 5.386371 1.0317082 3.6547384 -4.9668765 -1.9553146 4.054795 -12.864012 -7.880252 0.5783471 3.109183 7.079916 -5.836104 -8.672325 -0.9759043 9.870963 -7.255681 6.63495 -1.65423 -2.8755286 5.344734 -6.976243 -0.48825526 -3.2447271 7.2278843 12.372808 4.5959635 4.871918 -0.69384384 -1.2189894 8.34346 -14.976003 10.002417 2.7623277 -2.5250616 11.013604 3.3196907 -0.42312235 -13.155413 2.4965699 11.888944 4.199183 3.31764 5.8199005 15.2302265 10.996828 -8.931248 -0.7978239 -0.09187639 6.77548 2.036768 -12.5836 -8.488442 6.2794156 -8.138564 -0.0072101057 -8.039719 -2.4214926 -12.6830015 4.580676 5.4282928 -3.3622198 5.18988 9.601081 10.733053 -7.5015736 -6.9570956 4.148256 -6.051101 -6.7347608 -9.586227 1.2588315 7.737345 5.625704 -5.767908 -1.9032353 1.1590416 7.780842 -0.72267634 2.3184104 -4.9647985 -4.887167 0.65264696 8.940715 -2.5767865 1.1681159 -1.9140458 4.278819 -8.07581 -1.6509664 7.614804 -0.36869636 -9.139256 3.318633 2.9792867 3.023977 8.364315 8.940147 4.56155 -7.817563 3.1231356 0.798579 7.3690534 -1.9554721 4.005828 4.580723 2.2012632 1.9970841 5.8411436 9.083284 0.81302726 1.1039853 5.9635487 -3.0470676 3.8276765 4.646555 -0.2465671 2.3143585 -4.341081 -8.961719 4.5158377 -0.7674746 1.1870412 -3.814745 3.638202 2.331346 5.940549 -1.9563228 -7.525766 1.4644393 -6.409049 -5.8806844 -2.1994386 1.0109954 0.49365827 5.363519 0.21016829 1.6713282 3.2166162 -7.9698043 3.0552812 3.5996258 6.0875597 -2.3472862 -2.3509648 -12.7364025 -4.545306 0.33253038 -6.3621054 1.1304417 -7.3448424 -1.5440745 1.0966436 6.2677994 -3.4243495 -2.1092331 2.231422 2.8136232 -2.1614788 2.0264785 1.4494857 7.438286 7.8053803 -5.8060756 0.50085926 -3.739908 -8.50928 -1.6016041 -7.7758136 -0.20798323 -6.0148673 -1.8474879 3.7973661 -0.27567646 5.7407656 -3.0578446 -2.5820909 -0.6413788 -1.4019076 10.574164 3.9519324 -1.1144296 -2.245417 3.453858 -1.6083649 -7.1117873 -14.546082 -1.289686 -3.6315966 -0.68175244 1.0456548 -5.9365945 -11.215502 -0.99816704 11.920809 5.8461337 5.3056 -0.38203835 13.98382 5.6766086 -4.1733117 -14.188491 3.343171 -1.6796362 0.8061772 8.098987	Achilleol B is a tricyclic triterpenoid formed probably by cyclisation of (3S)-2,3-epoxy-2,3-dihydrosqualene to form an olean-13-yl cation with subsequent cleavage of the 8-14 and 9-10 bonds. It is a tricyclic triterpenoid and a member of octahydronaphthalenes.
5231966	2.4557319 2.0935318 -0.4009482 -1.1574346 -2.268919 -2.1693795 -1.5282857 -0.47612458 -0.9815752 1.2762136 1.2214638 -1.1843812 -0.5043236 -0.6082265 -0.6104543 1.0457345 2.8065841 0.5800222 0.7315221 2.788206 -1.8389039 -0.20410173 -2.6919217 -2.3729405 -1.1454377 0.9898622 0.34381145 2.4826446 -0.7718872 0.17814079 0.3579185 1.1015484 1.0375217 2.3813868 2.5574098 -0.31616172 -0.49530917 0.41984156 0.38182878 1.4136902 -3.1885939 1.0138954 2.2511053 0.9530068 1.0455372 0.2221824 0.68022484 -1.2163905 -1.7990252 0.48316735 1.6726738 -0.9286781 -0.23594235 0.7964148 0.848979 2.3618307 0.22492027 1.940909 -1.5410322 0.37702698 1.3558235 -1.1511986 -1.1538187 2.7272735 -0.8338788 0.1850611 -0.21939181 1.0989766 0.8296764 0.02072835 0.098048456 2.196651 -1.7983421 -1.5856829 0.06159073 -2.989773 -1.4532504 2.0692182 1.6101763 1.3882794 -1.4250388 -2.2066617 -0.89693344 2.6039314 1.9686495 -2.895893 -0.49340767 -0.12114356 3.0029168 -1.1874384 0.3089673 -0.57614547 -1.5565946 2.5190656 -1.5091002 1.4434102 -1.152123 -1.317568 -1.1650358 -0.98618793 2.477004 -3.6640518 -3.179814 -0.55401075 1.810408 0.2951301 -3.0440102 -1.8625317 -2.1050057 2.9353833 -0.22454727 0.3917916 0.926181 0.5092746 2.242136 -3.697172 0.30191416 0.7568555 1.7185254 1.6311237 -0.026588127 0.2072219 -1.1378446 -1.2806886 2.1993918 -2.3140287 3.8564928 0.7945165 -1.1100688 0.8313289 0.3968053 0.9519211 -3.7761345 2.4926033 3.8083167 1.094044 2.312318 1.0093796 3.4929461 1.4019704 -0.7678629 -0.9190859 1.0600489 1.7923007 0.93112147 -2.1554823 -1.7197698 3.3971224 -0.16785082 1.7816398 -1.0198612 0.72736454 -0.7213055 -1.0228918 0.6630663 -0.30726832 3.1237016 0.58077335 1.5790367 -0.8971152 -3.7072055 -0.37664884 -2.6312506 -0.21042404 -2.1059175 -2.6477656 4.8891745 1.5187759 -1.4152802 -1.0384092 -1.4690356 -0.4835639 1.9482532 -0.23837607 -0.68683577 -0.26886436 0.05898279 3.3696604 -1.4703225 0.91581815 0.28618953 0.3646745 -2.7227502 0.4116997 1.3683398 -1.0906076 0.16891956 -0.46816114 0.04309663 0.72409713 2.9436014 1.6068873 2.2251902 -0.43286604 -1.7848734 1.2952096 2.280884 -0.39851758 0.84504664 0.58849096 0.46211138 0.03725845 1.4964805 2.961717 -0.13672556 0.6758183 1.2330563 1.5465044 -1.1230651 3.2847261 0.5168721 -0.1983604 -0.19163312 -0.27250713 3.0298114 0.7573887 -1.218618 -3.5577843 -0.3782306 0.7820854 2.6974707 -1.0529503 -1.4592022 -0.045463268 -0.9026921 -1.8409786 -0.076131895 -0.06476107 -1.5758566 0.8646279 -1.3552396 -0.14887166 0.39583427 -0.16328329 0.8931483 1.8591709 0.06932956 0.6957752 -0.6468441 -0.18868388 -0.19091547 -2.0933366 -2.27759 1.2529739 -2.1988602 -1.8987011 1.0160863 1.7808051 -1.8325533 -0.6858208 2.4446852 1.4267502 0.09452367 0.71037376 -0.10123131 1.8670068 2.4872217 -3.3061907 1.1274652 -0.864482 -2.6773722 -0.22142658 -1.1920538 -0.25421256 -3.0913184 -1.0677652 0.2782973 -0.08757475 2.7787786 0.7472085 -0.43333223 0.46518803 0.7701324 2.2416422 2.3225572 -1.686881 -1.0671861 -1.5715116 -2.8874948 -1.101322 -2.5922182 -1.3560123 -0.7005181 -0.93206054 0.1462414 -3.0235512 -1.3699633 -0.48216736 1.906713 -0.044769958 2.370909 -2.3577244 2.6159263 0.018938845 -0.67252195 -3.3233795 0.18551052 -1.9866427 1.606679 1.6845726	Prolinium is an alpha-amino-acid cation that is the conjugate acid of proline, arising from protonation of the amino group. It is a conjugate acid of a proline.
10176360	-0.031367548 4.5033655 -3.7081065 -0.9123881 -3.298685 -4.9405327 -4.5646043 1.2765455 -1.4973986 4.250263 4.675411 -4.4494143 2.1191847 5.386388 3.0906248 -2.2298338 2.5575612 0.79910773 -7.201023 2.9796965 -2.8362432 -4.6976833 -1.8183752 -2.6332674 -1.3613259 -0.2678084 0.75222796 6.458313 -1.2479117 -4.9066243 -2.1345603 -1.927018 1.206813 3.6394083 3.1953695 3.7562687 0.8831532 1.3208058 1.3638364 0.9334299 0.20388456 0.9376612 2.3511112 -3.4490964 -1.322562 -0.4893658 1.4108171 -1.7608848 -1.8248158 1.2842323 4.620155 0.3427468 1.4628264 2.6900089 -0.72983253 0.34827313 -1.123755 -1.7006696 -0.0038073882 -1.5230134 1.6925738 0.0032487027 -1.83973 0.06674507 -1.670619 1.918191 1.8296292 3.1536238 0.74963796 -1.0849552 2.4642243 2.142202 -2.863798 -0.15525737 -0.74973285 -2.4960938 -3.4555647 4.4095635 3.0584235 4.6256 -0.5281276 -2.8795598 0.63128644 2.672037 0.5363859 -2.017899 -1.9515011 -1.5226055 4.295498 -2.587442 -0.19365323 -1.2781901 1.8052332 0.24414518 -1.0946932 1.2971923 0.61728156 -1.6294173 -4.1833 -1.2652677 -1.4927661 -2.7819998 -4.3046026 -2.2979145 2.4145212 -0.10820034 0.068496004 -2.3250418 -0.3565977 1.0999868 -2.5923743 -2.3923528 -3.4986904 -2.1916356 2.2414613 0.34849083 -0.23271753 1.3486284 1.8020082 3.0124733 2.335453 -2.216517 -1.5705212 -1.7352809 3.036177 -3.7739773 4.087224 3.69594 -1.9960833 1.5055321 3.2439167 0.18907002 -3.614965 -0.76103204 4.1390333 1.7424436 1.2493846 -0.6542151 2.50728 4.3282537 0.15344146 0.5104724 -0.7341344 2.6288533 3.700289 -3.5316093 -3.377224 0.35250506 -0.83418906 -1.1197758 2.0661094 -3.3226192 -5.8975663 0.8503862 -0.6642976 -0.9616337 2.353792 0.9013877 1.0979912 -2.3613496 -0.9722278 2.6850848 -0.78938 -1.9637384 3.408811 -2.639675 3.955984 2.413041 -3.7684472 -1.4431311 -0.57581747 2.565655 2.0365136 0.046321377 0.8339727 -0.9640825 2.7238476 0.008846924 -1.2671704 1.2124593 2.7041032 -0.5457455 -5.574048 -2.3005764 1.0143467 -0.38221735 -5.822977 3.3341901 -0.88336146 0.41701233 3.4285188 2.1722395 2.4080539 -0.43049437 -0.8077259 1.1676472 5.806468 0.35762587 0.74244297 -0.22428735 -1.5293024 -4.0059414 -0.19189014 1.5882771 -0.6975516 1.8850132 1.6820529 -3.9448092 2.853905 -0.086097 -0.6428235 5.343067 3.2075589 -0.6874256 3.9696448 -1.6674975 -2.319345 -0.9133339 -0.011580639 -1.2398973 1.2978897 -1.555664 -2.863779 0.9723705 -2.9884403 0.27445138 2.0249858 0.1166776 0.5571804 -1.6750278 1.4344085 4.922175 2.0942974 -3.3252652 -0.2995935 -0.68045115 0.5918982 -1.9010646 -1.4192818 -3.6851528 -2.7788417 -2.316556 -3.037139 0.5095032 -1.5898209 -1.795011 1.2208711 0.20493767 -3.2867646 -0.95206106 3.294928 2.3377082 -0.6147459 0.8965728 -0.6582965 -1.4875174 4.125856 -0.44855985 0.4672838 -2.9676757 -0.39140323 -2.9739418 -3.5931778 1.7218736 -3.556889 0.36628354 3.447843 -1.386628 0.029013082 0.5287322 0.31758463 0.039743364 -0.4905184 3.6849277 2.0110626 0.47084057 1.5605754 2.6205785 1.0433263 -2.2218127 -4.8420877 -0.30161923 -0.33290604 3.3253894 2.7743444 -0.7504769 -0.58722705 1.6317402 1.7994475 1.8478948 -0.60103756 0.9678646 2.6441493 -0.46166578 0.20860118 -1.0551398 3.6311297 -0.72424734 0.024317145 3.6442578	Caffeic acid quinone is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a member of 1,2-benzoquinones. It derives from an acrylic acid.
118796906	2.6504421 5.930388 2.2101448 -8.381927 2.4060817 -8.827261 -4.4469223 3.961277 -8.770725 5.904303 10.391059 -10.514391 2.5737479 1.4784436 -0.23409565 -5.0884266 -0.6104003 5.173153 -15.384686 2.2940843 -5.4344964 -6.909832 0.99921787 -12.368172 -5.47375 7.633127 1.3513951 14.33617 -5.841825 -9.987141 0.00073037297 -8.771173 -4.4921985 5.9255066 11.523122 9.184106 -3.974755 16.405777 -0.95396054 10.174488 -2.8720207 -9.446023 -3.1818318 -2.2146356 -13.690531 2.4785295 0.3167791 1.7810051 -1.2642785 6.18335 10.2898445 4.4039598 9.410572 3.8710635 7.043907 -8.092681 2.659863 0.17476791 -0.8488042 -5.77838 0.2705364 -13.138527 3.0477955 13.881456 3.6450915 2.9667506 2.5363476 -1.3499823 5.6206036 -7.3098197 1.7444694 0.9365189 -7.7987885 5.994685 -2.7065427 3.4299686 -5.640956 7.376453 3.7155178 5.614532 -7.6308126 -0.74140525 0.25913984 9.846769 3.532676 -3.080734 3.2767076 3.5826068 13.478699 -5.726979 -0.040355414 4.939893 7.7879653 -1.9528 -2.3980312 1.3690926 2.0218656 0.67347807 4.0582814 5.546227 6.236805 2.751671 -5.309295 -3.046684 -12.113495 4.5976605 -1.5590762 -1.3542066 5.032015 11.858982 -8.444892 1.7203156 -14.12907 -3.0684748 2.4384599 4.329314 -3.5931294 7.620547 7.2125187 9.485904 15.52934 0.85441905 -2.8327315 -0.35155234 5.2784386 -22.716747 12.845451 18.548515 -3.2284014 9.895169 13.73906 -8.5934515 -6.745801 4.385271 8.349774 -2.8812811 3.314193 1.4651395 17.956392 1.7198778 -8.120065 0.98027074 0.9838426 5.989623 14.233806 -18.16706 -2.0544343 11.50733 -9.410331 0.38702464 1.865058 -1.3892119 -14.757908 3.2093642 -4.5096602 4.666145 4.5884256 11.4689455 18.488667 -2.2842052 -12.634383 7.5509195 -4.18799 -10.065305 9.51913 -2.0394776 5.65938 12.519525 -4.333908 9.223514 4.898377 12.61332 0.066760026 5.667142 -1.0371451 1.2992964 18.706179 5.9858828 -12.251957 -14.199629 3.4932833 2.3090005 -7.0827527 -2.7180645 9.035117 4.097085 -8.878906 2.649277 6.2199354 10.47112 7.4813347 18.16457 -1.0313789 -2.6040742 0.47634375 2.9120252 4.4382915 7.9256086 6.0108895 1.9153099 -6.0340185 -0.26871866 3.6520452 1.5699866 5.1952972 -5.5672145 2.2487023 -2.350341 4.6552253 1.871645 -4.861861 0.6647228 4.9567313 -9.0771 0.059200317 -1.4885397 -4.514568 -3.468294 10.27806 -4.7249727 -3.7463884 10.606128 -6.2977853 5.142215 -21.125263 1.9160439 -7.9839044 0.98568445 -6.017378 7.0224466 6.712992 4.804785 -4.934554 -8.45835 6.3714485 0.8043676 14.048645 -2.3234284 -8.625892 -2.8259072 -1.7787997 -0.31767642 3.892059 -3.8668761 4.4574394 3.530127 -1.5756068 0.3161191 -5.612295 9.3057165 8.542878 4.027381 -1.4346173 2.972682 1.7741673 -3.7300036 10.861062 -5.479925 -7.0878334 -5.180521 5.735882 -8.051953 -1.1473198 -6.2241793 7.7958484 3.657259 3.797681 -6.5734797 10.612607 -3.5197654 -6.400658 -3.2074654 3.146805 6.133381 3.4045362 12.167905 -2.1753402 -3.0556958 6.4782143 -8.06624 -7.71027 2.0365536 -3.9274628 0.6080386 9.497255 6.950348 4.299821 -4.766036 6.197147 3.9084055 11.115666 4.718628 7.7838426 -4.6914163 4.2870226 -10.755918 1.75067 3.9278812 4.570234 5.879586	O-[(3R,11Z,14Z)-3-hydroxyicosadienoyl]carnitine is an O-acylcarnitine in which the O-acyl group is specified as (3R,11Z,14Z)-3-hydroxyicosadienoyl. It has a role as a mouse metabolite.
53477610	6.5208545 8.971419 -1.0659366 -5.050195 -8.226848 -8.912439 -7.1409883 -3.1367142 -1.1136314 9.989533 9.390203 -10.528614 -1.8408167 13.434133 4.042578 1.4327838 10.125414 -3.369052 -12.707112 7.9832454 -9.166908 -11.465745 -8.946795 -2.7725523 -12.537723 4.21494 2.107491 18.968586 -1.1449064 -7.4692354 2.8468084 -0.83783937 -5.199212 8.181903 16.683615 1.8726478 -2.247172 4.723937 -7.461813 2.9175534 -5.556772 0.32035148 11.48036 -1.4693395 -3.9963262 -3.1895857 3.480076 -0.95562434 -3.238583 7.1172724 9.300012 -3.5923154 5.5915093 0.111271754 3.3248768 7.06993 1.2045983 8.8076105 -1.2594411 -3.3119295 5.7208138 -12.4684725 -2.6353996 16.211786 -3.8828108 -3.4938593 5.295932 6.9344907 1.3352504 -7.1628084 -5.602484 4.6378636 -9.618326 -2.4965303 4.243515 -4.4496717 -4.507733 13.965316 4.94012 6.9761176 -3.652572 0.76038945 -0.76681566 11.032872 4.250594 -8.620593 4.519044 -6.285157 16.690126 -6.146078 4.4245076 -3.46955 -2.7536964 0.9164026 -2.9823992 8.681564 -1.5247892 5.619059 -7.5034156 -1.8197803 3.05182 -9.382805 -8.853738 1.343397 7.3507395 3.8705654 -9.626876 -4.9308825 -5.403317 8.8373785 -9.440462 0.69435084 0.40700412 -1.4932511 7.4608974 -5.2816286 -2.9283125 2.0124211 7.1455784 10.494077 5.5215797 3.7959902 -3.7860641 0.7387717 9.287345 -14.275652 12.186114 8.391297 -6.9124193 6.381267 6.8112135 0.6469728 -11.826441 1.2587446 10.022131 1.7564101 4.3938427 2.9477296 11.782857 6.423361 -7.432793 0.47506002 -0.06216547 4.8371735 3.3555634 -10.049757 -7.329009 5.6746836 -5.335755 -1.153503 -4.9039116 -3.8806899 -11.283728 6.0995502 5.7158723 -3.437175 3.6487002 6.838697 8.488716 -4.737493 -6.2203503 3.8268566 -4.0245066 -5.6283693 -10.042716 -0.784839 11.01772 3.2592368 -5.3331814 -2.9732423 -2.5007033 8.816024 0.25622335 1.6810553 -4.3436956 -3.6781917 2.4291463 10.414946 -5.1796093 -1.5406324 -2.9541378 5.5270944 -9.12371 -0.25151902 7.3992667 0.4390786 -5.284534 1.6888648 3.626083 6.121141 7.932865 8.516644 4.885894 -9.089433 5.68629 2.1833792 9.466556 0.3972932 4.039945 4.781449 5.9068136 2.958329 6.00165 7.893791 5.4810233 4.2690167 5.512125 -3.0709782 4.529812 4.7628613 3.1152492 -2.3595998 -6.0635414 -6.372007 1.3779354 3.5638008 0.74889565 -2.853689 0.74061763 0.3326162 3.817579 -6.2690067 -3.316542 0.73416376 -3.3658166 -7.2503343 -6.141318 2.2819345 -1.6944962 8.965315 1.9706043 1.4318869 5.074109 -3.0375047 6.3051023 1.312908 3.922989 0.07138283 -3.5023699 -11.537267 -8.8538685 -0.03220591 -2.649266 1.4362476 -3.9321928 0.8389512 -4.6024585 3.5294857 -5.293909 -4.8949323 4.7624593 1.5648106 -2.274433 4.892784 1.3595018 6.223835 5.182556 -1.9729788 -0.39572346 3.4919786 -5.847911 1.4126222 -6.3955584 0.29274043 -3.3557284 -1.9060661 6.281945 -1.3711399 6.4806647 -2.2425127 -0.39942986 -4.098015 -7.060757 7.64579 8.946847 0.78514147 -0.26584268 2.50245 -0.016705576 -7.746006 -11.890339 0.17948505 -0.61384714 4.2709084 3.578015 -5.7070546 -13.368882 -0.73208195 11.224571 5.7501373 4.8395176 -1.3122069 15.132926 -2.0969636 -5.6925664 -14.369826 -0.5597266 -3.1853213 2.0568728 5.954125	Globosterol is a 3beta-sterol that is 5alpha-androstane which contains a double bond between positions 7 and 8, in which the hydrogens at the 3beta, 5alpha and 6beta positions are substituted by hydroxy groups, and in which the hydrogen at the 17beta position is substituted by a (2S,3E,6xi)-6,7-dimethyloct-3-en-2-yl group. The polyhydroxylated C29 sterol was isolated from an endophytic fungus, Chaetomium globosum ZY-22; the stereochemistry at position 25 was not determined. It has a role as a Chaetomium metabolite. It is a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and a 3beta-sterol.
93858	-0.5338873 10.8273535 -9.725901 -2.7635846 3.1147985 -14.169755 -17.09601 6.7036343 -1.5888032 4.173095 8.95386 -14.589653 -4.9668603 18.349537 2.6095011 -3.2888048 8.416833 0.22255895 -19.11055 11.665169 -13.372165 -4.9663157 -3.129293 -11.898824 -0.835114 -3.0715644 0.33737117 10.206578 -3.7361991 -5.11914 -0.6634995 1.8792579 5.51349 12.1757 1.089064 6.3075147 7.682128 6.380604 -2.4444354 -4.5072656 -5.1816487 4.334732 6.553403 -5.4571424 -6.478917 -3.0254629 11.439965 -8.335068 -0.03910546 5.7852907 9.090078 2.5450788 5.9377394 6.075564 -7.3137774 2.233545 -5.933224 -8.38157 -8.267955 -4.7893734 3.9603012 0.012881979 -0.8787507 2.3813896 -6.8278694 1.998957 0.9735298 4.4809303 -1.0514545 7.1202445 2.2467437 1.6431069 -1.4743714 -2.29839 -4.752157 -5.9677315 -3.937506 14.424441 19.946205 12.699847 4.560053 -10.317909 0.90629196 4.488676 0.10249503 -6.630886 -0.09372527 1.5969176 17.120968 -8.189705 -6.5218816 -12.741191 -2.7349465 0.44822478 -1.5162104 5.089508 3.3105297 -4.8573756 -11.946511 5.702548 -4.3437233 -9.16139 -11.671038 -1.0899214 7.7893667 3.4294834 -0.16313943 -3.1931617 -1.1029127 5.7725654 -9.172926 -1.188686 -1.1618794 -5.8278112 12.886218 -10.71777 4.614116 6.001617 3.039612 14.168627 7.391021 -5.704849 -13.709507 -4.737848 10.511469 -6.568568 16.342653 8.091372 -1.4497331 5.4267664 11.581891 -0.0043162555 -18.172602 7.2547917 18.667425 6.030901 3.1702137 -6.9231105 5.154466 11.783154 -4.456932 -1.630945 1.0038252 7.0667963 16.931562 -9.856859 -9.944558 10.08367 -10.346023 2.7642474 13.11167 -9.484022 -12.914554 2.140852 -5.0576906 -1.6752863 12.600561 3.1186292 2.3151364 -10.405781 -2.3079531 -5.310011 -12.772093 -1.773864 5.0558863 -11.942531 20.397095 2.5231938 -6.1545186 -5.221207 0.30554813 -5.347279 18.051643 -4.341235 8.153117 -4.026386 8.21629 2.7862117 -5.2930784 4.718185 12.552113 2.6145508 -6.973819 -4.235448 11.060642 -0.38201475 -9.537408 4.408282 1.53611 2.1325893 17.769701 -2.2500436 0.22019473 -3.243457 -8.646891 -4.6049576 3.2202907 -3.7490835 -3.010713 0.83796716 4.500553 -13.188945 2.1871026 4.4639173 0.2467049 7.8788605 0.8941174 -5.587546 12.04282 9.00057 -3.4128 13.297079 3.4858086 9.118139 13.414361 4.305464 -2.3254285 1.6869793 -9.960474 -6.2434983 4.572716 -16.99348 -14.8565645 -4.9511576 -11.4960785 -4.8935757 7.437809 -4.7177176 6.2498555 -4.5539393 2.4838393 18.44231 3.7642815 -3.975883 -3.2722688 3.9273555 -1.3661056 6.008014 2.4797935 -1.7279202 1.6151725 -12.773845 -11.121456 7.137284 -3.6596413 -5.1310263 11.012658 4.0435634 -10.75353 0.22668694 7.241748 11.896495 11.598748 -0.18114333 -12.748268 0.85335946 7.00557 -11.636878 5.139266 -12.210715 -4.117226 -4.3711987 -7.4650364 9.294632 -14.281296 -5.0608454 -2.100595 0.68417245 -0.10361278 7.6441655 6.9251766 -1.1225247 1.9072629 14.115557 21.657211 -8.663892 3.887875 2.7900274 -2.2183042 -4.1041965 -13.719134 -8.657141 -6.0000844 11.090096 6.3194227 -9.17413 3.90867 -3.4136682 6.2665634 -0.85945964 5.100141 -3.7501676 17.627785 -7.132814 1.9475617 -13.535342 3.4516542 3.973811 3.1035607 8.606434	Tosufloxacin tosylate is a racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate. It has a role as an antimicrobial agent, an antiinfective agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a tosufloxacin(1+), a (S)-tosufloxacin tosylate and a (R)-tosufloxacin tosylate.
70698329	-5.2745237 10.932016 3.8804162 -2.7428448 -3.2911396 -30.28015 2.306596 -0.27557635 13.963449 7.215083 4.511554 -8.251007 -11.664866 5.7878065 6.5701075 -2.5813262 6.9893007 -11.433434 -33.266407 17.524263 -10.898829 -25.096823 -16.242031 -9.090806 -9.47328 2.9818418 6.3782616 11.325874 -0.7551414 -10.820544 3.535619 -6.874927 1.7901945 15.433254 20.360699 4.7555757 -8.519236 16.171654 0.75426906 0.3561105 -14.584501 8.767273 2.1825905 1.1215547 -7.572618 -0.35715008 0.11527924 9.542688 -6.6030602 28.416946 12.726442 -2.3616052 15.128204 7.028474 17.732502 3.4077923 -4.6450605 18.005577 -5.0717487 -5.591439 10.693753 -11.375687 3.9375668 12.355188 -12.784769 0.093482286 11.0819645 4.5242124 0.95618236 -7.899714 2.7524395 5.502414 -16.853844 3.470947 -1.3108082 -8.394362 -23.504795 16.073269 3.5172207 7.4262276 -14.143563 -12.5305395 -7.528 6.595817 9.12036 -7.5544863 9.129479 5.7669225 14.945981 -1.8851666 -1.1726865 -1.3180789 -2.068159 9.096333 -2.9986098 0.63992095 14.95351 0.27512285 -3.9940965 -4.8911743 12.226598 -1.6499943 -21.214735 -3.1746888 11.203572 2.6264384 -7.2165685 1.8373847 1.8153726 10.21319 -14.000195 4.9681044 2.162977 -2.803723 20.479456 -12.006979 -5.784115 10.592209 13.22451 13.833697 10.770784 5.272074 -16.729311 -7.745961 13.3275 -23.358704 23.29036 14.5315895 -15.692933 12.546193 1.405334 9.020414 -22.227598 24.2091 29.283094 2.1969676 6.2264113 -4.64672 28.047049 18.169472 -10.730059 -1.9128412 3.2365494 7.808678 31.328829 -16.003168 -11.497233 23.330248 -14.19572 1.0451471 8.196885 5.611587 -14.355899 4.998666 4.5310287 7.0671945 26.375656 14.364906 27.464424 -6.411123 -25.301678 -1.270319 -15.355826 -0.1780301 5.6332383 -5.3569546 37.512505 9.668628 -18.82624 0.5178971 12.176316 16.095167 14.23132 -3.4569798 -6.2650876 1.9353467 26.914913 24.162554 -6.590021 -4.7917933 -13.039018 3.080285 -16.30832 4.7496057 3.994488 0.06711213 1.7095282 -7.321984 8.037898 0.57659066 13.136631 10.134096 7.3492384 6.7642484 2.8034503 8.708909 9.242616 3.4693995 3.8307948 1.5155222 -2.355857 -2.6000588 10.002797 18.760689 8.61256 -0.30667382 1.2159595 -1.0638816 1.5062139 11.351521 4.6649466 -3.329783 -9.536539 -2.8235853 -2.5992286 11.740785 -5.1816354 -3.1734529 8.135079 -5.9907417 -2.5939264 2.3525102 -6.0176725 15.96008 -10.614931 -12.301947 -12.570075 10.60815 2.5168967 10.856349 1.183347 6.7855372 1.20328 1.0425601 0.0505187 0.15977 13.318815 0.34592915 -22.946623 -12.513186 -1.5429744 -0.23117307 -1.4595735 -3.4814734 10.9348755 0.7424629 2.5073626 -9.553587 -6.9525757 -2.278878 7.962078 6.364302 -6.876406 9.177278 4.6768246 8.637099 2.5017567 -18.10671 -6.8436995 4.602619 -7.3422904 -10.598203 4.0020313 -1.1179137 2.428193 -6.2226706 9.992459 8.535686 15.11717 -4.933726 2.7831144 0.7335223 -0.7958347 4.963632 22.690418 18.561203 -4.2601175 -9.810659 9.646434 7.495281 -3.6188223 -0.76004595 4.0280657 3.794872 16.386967 -13.645216 -6.472927 -2.8257327 18.359108 3.937341 13.9931345 -14.869575 28.0958 -6.2089763 2.3343587 -25.565472 -5.737642 -5.727481 14.994815 8.59045	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S is an amino trisaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and 6-sulfated N-acetyl-beta-D-gluosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide, an amino trisaccharide and an oligosaccharide sulfate.
5280450	2.4464579 4.3275933 0.91193587 -5.3075504 -0.12533104 -3.5369039 -3.332635 3.2791586 -6.4142027 4.691801 6.701688 -6.1516767 2.905059 -0.78601205 -0.11569114 -3.615087 2.174059 4.9646416 -8.368899 0.45609903 -2.0010061 -2.0576546 0.72956824 -9.73624 -2.7598362 5.3491344 1.0014958 8.484882 -4.7696047 -5.2479515 -0.009695895 -4.1921988 -1.1960062 5.0049763 8.031568 5.9852138 -2.3301473 10.081405 -0.8679267 5.959261 -0.19578908 -7.3248696 -0.8497945 -1.7086982 -8.196929 1.7821206 -1.1469617 2.157954 -1.470927 4.31552 5.9236617 4.083748 5.776993 5.675492 2.4408617 -5.5168233 -0.1393069 -0.53501046 1.0124793 -3.52328 -0.27147734 -8.796286 0.039130338 10.879178 3.6797955 0.83895075 0.4036399 -0.95238894 3.8162692 -5.012819 2.1490707 -1.5665743 -3.8901453 2.9910927 -1.2295089 1.2451797 -1.513576 5.9615207 2.7719574 1.2686974 -4.382362 -0.69710803 1.3933432 7.911539 1.5689597 -0.6459824 0.072755806 1.2284341 9.229153 -6.374905 1.915531 4.641473 6.3897266 -1.5131785 -0.44135076 -1.0555934 0.25240207 0.049059324 3.247435 4.532584 3.5540247 2.3177505 -4.744765 -0.9818337 -7.042096 5.251814 0.19194587 0.9631429 3.690038 6.7245317 -3.866717 3.4285467 -8.443808 -3.2129426 -0.8059976 0.40653646 -3.296851 5.217978 5.0250216 8.281425 10.376906 2.0388787 -0.82940894 -0.046973582 5.109575 -13.768474 6.3056836 9.944521 -1.9232479 6.934266 9.125645 -6.406148 -3.5942702 2.4376094 6.2612834 -3.005901 3.3947048 1.4988111 11.298865 1.9020239 -4.4285307 0.9719262 1.3616681 4.1579204 8.112341 -13.321889 -4.5036254 8.467722 -7.2245016 0.40306798 0.38166314 -1.4404881 -7.834976 2.5388649 -3.0468972 2.271696 2.905568 8.017229 12.542708 -1.7622383 -9.735647 3.650705 -2.9836059 -5.284455 6.9616446 0.5133664 3.6655867 8.624314 -3.7891092 5.6101155 2.3203087 6.5002723 -0.4292235 2.3280163 -1.3328959 0.90717614 10.909105 3.4064944 -8.326334 -7.510846 1.0571861 1.3046876 -4.032681 0.9386973 6.8612957 3.5087776 -3.1138093 -0.6100828 3.924199 6.8360267 2.0134563 10.15054 -0.87592226 -1.3762163 0.7695285 3.1989226 3.6457353 4.9627204 5.1687436 1.7150886 -3.6462672 0.69876856 2.343456 1.8067213 1.3911492 -5.6982794 0.96276236 -1.7793952 1.5567712 -0.50188154 -3.643872 1.6064392 5.3401155 -8.678068 3.2232792 -3.128209 -3.1229384 -4.3419733 6.8043485 -3.5304177 -3.4521894 7.3982453 -5.4129305 4.4399476 -14.742219 3.3436837 -5.4291477 -0.037825875 -4.928856 5.191188 2.21554 1.2565272 -2.9920988 -4.180929 1.1928862 0.656706 9.120181 -1.1593654 -5.328857 -2.3157306 -1.9505172 -1.8489364 1.8798454 -1.3008504 0.9890523 2.8146634 0.6356312 -0.91151154 -4.1124206 8.356141 6.785143 -0.38965428 -1.6962737 1.9255377 2.4978864 -3.7518797 7.4465656 -4.482772 -6.762169 -4.8042197 2.6203096 -4.946669 -2.5682614 -3.349978 2.9040353 1.1721206 3.429004 -5.205619 6.7774367 -2.5985699 -4.714574 -2.5738697 1.2304767 2.6777205 -1.1546302 10.034306 -2.5921335 -0.86908615 5.7735004 -4.393016 -6.046707 2.64687 -2.1334028 -0.88861156 6.557969 4.9013886 1.3626558 -2.6652038 6.0662327 6.004548 6.132846 1.3030314 4.7149405 -0.61649495 3.1696799 -3.6731098 3.9825945 0.3393302 2.62383 3.3616145	Linoleic acid is an octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry. It has a role as a plant metabolite, a Daphnia galeata metabolite and an algal metabolite. It is an omega-6 fatty acid and an octadecadienoic acid. It is a conjugate acid of a linoleate.
16127841	0.7632412 3.1846373 -4.9090147 -0.21653412 -8.471222 -3.9671133 -6.2918005 1.8699311 -0.29854575 8.023752 7.7814875 -7.9403176 -0.4542467 13.190184 3.034484 -1.1804603 14.406546 1.4294845 -12.165722 3.4306047 -5.073827 -7.0609627 -7.1830754 -2.5093076 -4.162043 -1.2539334 0.35378203 14.087961 -3.845309 -6.6629415 0.624595 -3.1784554 2.6131663 9.553467 7.335004 2.2928963 1.1785744 2.3180654 -3.5157688 -3.1920104 -1.4461808 3.6879396 8.032046 -7.122698 -1.8506227 -3.5308216 5.757259 -2.6453447 -1.324069 2.5250916 7.891748 -4.7734656 7.006776 3.3866012 -3.0656087 7.8094506 -4.4973145 0.70105493 -4.1071277 -3.211401 9.054026 -3.3368194 -4.6898746 10.900554 -2.8108878 -3.8325706 4.796164 5.4878 0.8395612 0.93261904 -4.0409265 1.5033845 -5.4856353 -0.45599174 4.3693 -3.1684792 -3.0861664 11.001465 9.765429 8.684043 -0.20432858 -3.773693 1.007257 10.234936 2.6766083 -5.8209085 4.390502 -5.014819 12.405723 -6.5595093 0.55847657 -2.9931319 -0.3050211 0.9672759 -2.323157 9.674833 0.12644288 2.6079407 -5.467983 -1.0101316 -1.8845342 -8.8657675 -7.752105 0.6428274 7.829677 3.7970939 -0.9742192 -6.473572 -2.6428044 9.231544 -5.6285233 -2.6449587 -4.0758777 -4.214193 9.310429 -3.358781 0.68366283 -1.8689489 6.643133 8.743728 -1.122107 -0.5043566 -5.2873197 0.003832546 9.433748 -10.68371 9.532902 4.342315 -1.2923543 10.015618 4.0472403 -2.5014906 -12.989886 3.8982153 12.522801 2.7414439 3.3587322 3.062708 5.5128694 9.776848 -4.0375686 -3.5319717 1.5801849 6.5783978 8.142009 -4.869986 -7.9905753 6.289247 -5.8864155 -1.0410812 0.7092985 -4.1911755 -15.781088 3.5005946 0.24724105 -2.9149935 3.9312942 4.0911903 4.348339 -6.861811 -2.6955454 2.0465453 -9.884217 -4.175066 -2.2314532 -4.029273 14.175105 8.381466 -8.798339 -7.7400875 -1.9302962 5.742183 6.2606487 -3.804588 0.29243767 -4.4572167 2.5806987 6.6828794 -3.7317402 7.431653 2.3618245 0.44811028 -7.316244 -3.543007 6.760596 -4.7293572 -9.313306 7.2582107 1.1546806 1.641432 9.811291 1.3825077 2.4978366 -3.8422935 0.6993287 2.8377953 8.203532 -2.8163226 1.8325258 3.9627645 4.2675414 -7.0310597 3.1969936 4.9326577 1.343478 5.2611585 4.5295844 -7.4579487 4.0430384 3.2099988 2.800681 6.355492 0.73997724 -2.1408663 8.318235 0.9343718 1.2462951 0.739486 -2.7449641 1.8444695 8.7361355 -12.815122 -4.531526 -4.2194543 -8.872593 -5.1091366 2.6137078 -4.249425 2.0708034 1.1928579 1.8956319 6.2335987 6.3495646 -2.9669998 0.4941603 0.38856658 0.60045636 0.103454515 -0.9149991 -10.294097 -1.0129048 -6.460027 -6.935334 0.20807464 -5.806364 -2.6431966 2.8434682 2.6354434 -7.2880344 -2.0761032 7.982332 8.309506 3.726015 1.7213943 -4.040755 4.6260734 5.5902114 -6.347063 0.7566047 -5.171886 -5.814545 -1.573379 -10.107126 0.3401901 -10.670174 -2.5866795 1.7321202 -0.72567844 5.5039935 3.751091 3.8706098 -6.0078826 -4.3094125 11.639675 10.539674 -6.853713 1.0715287 8.133217 -4.040714 -7.8441844 -17.095522 -5.668373 -10.602745 7.417136 4.43432 -6.4383426 -7.936435 1.2629201 10.853124 4.4146214 3.4457414 -1.4317203 17.026731 -1.373372 -1.5185436 -9.777687 5.113223 0.6913886 1.0612139 7.8257065	Notoamide D is an organic heterohexacyclic compound isolated from a mussel-derived Aspergillus species that is 3,6b,7,7a,10,11,12,12a,14a,15-decahydro-8H,13H-pyrano[2,3-g]pyrrolo[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-8,13-dione which is substituted by two methyl groups at position 3, a hydroxy group at the 6b position, and a 2-methylbut-3-en-2-yl group at the 14a position (the 6bR, 7aS, 12aS, 14aS stereoisomer). It has a role as a mycotoxin. It is a dipeptide, an organic heterohexacyclic compound, a notoamide and an aminal.
440516	4.5165825 19.26979 0.7316806 -1.1546793 5.650267 -26.603657 -5.3788095 10.979141 13.982764 9.265259 6.6904874 -15.829336 -7.0343866 15.722054 5.9755745 -4.20787 7.726683 -4.508323 -32.50365 14.668637 -12.144123 -14.310658 -21.203844 -6.009844 -13.735481 2.3580394 -2.8888447 12.402046 -0.46366602 -12.210255 2.8655486 3.2131484 5.515401 9.177549 21.531479 -1.1296726 0.54058117 12.256058 4.053177 -4.5790215 -15.076681 6.8994145 -2.3070922 -3.912147 -11.656259 -0.21018277 4.022081 1.6393229 -1.4376198 11.6898365 14.721135 -6.0967116 8.731218 6.306609 15.047614 -3.451369 -4.405102 -1.0125675 -9.942912 -8.097816 4.305878 -8.396387 5.2653666 8.808556 -8.819248 1.3655772 3.2722135 4.9490447 1.6687561 0.15159929 2.1031303 4.7147655 -15.297344 4.766587 0.61703765 -1.0921358 -16.205967 14.440333 3.2465851 7.4581795 -6.2330666 -10.090182 -1.7421886 7.503043 0.4407812 -1.9837133 14.707798 3.088853 11.6379175 -11.353336 -3.6114755 -4.2557564 3.1315176 -0.008799344 -6.4199862 -2.0794559 10.582223 -2.4806924 1.3101017 -3.327076 8.609755 1.4655244 -17.70213 0.77519554 8.857589 -0.76049614 6.0585966 -1.7818134 2.3689692 13.381866 -10.123828 1.5969685 -0.84433615 -3.3333826 21.21653 -7.2730913 -0.8901394 1.4007751 17.401552 10.54598 13.829202 -1.2484794 -24.650541 -0.2158761 10.412989 -19.555904 27.076788 11.559706 -6.9013476 15.376822 5.9755254 5.837715 -17.615799 18.193727 30.705147 3.9528143 11.055203 -0.22525123 20.10736 18.693155 0.0977689 -3.573823 5.3283224 9.525997 23.93089 -9.511499 -8.05202 25.355331 -20.636414 3.6335764 16.21978 1.7620394 -22.950912 0.45522425 -3.677587 6.298673 22.449736 16.02656 18.857199 -9.070434 -13.576206 -1.3348992 -20.48663 -4.624778 4.328845 -13.163245 35.814613 8.084045 -9.710245 -4.4428163 6.0430794 4.843628 15.829104 -7.254758 0.8050204 -2.325915 12.550573 5.732349 5.094883 5.153 -6.1680503 0.3769422 -6.4108434 -6.6413307 11.504612 -4.7581935 1.8871193 -8.25894 0.15869232 -6.3460913 16.982351 4.953346 2.9474008 0.1521888 -6.069074 8.377767 0.3752549 -6.009307 -2.5620403 -0.07964815 -1.1112366 -8.292581 9.357643 15.714467 8.127149 4.853999 1.7343838 -6.478053 8.299925 13.769478 4.8218884 3.4109674 -4.7754097 6.1241446 -2.5232568 12.654086 1.7468985 6.5916243 6.766565 -5.3760185 -1.9857637 -17.577265 -6.049869 5.9968705 -8.076437 -12.650611 -7.971761 -6.0823827 5.3161635 -4.145268 -0.2752185 6.96439 1.1789715 0.7247527 -3.9416711 2.6347032 15.39485 -1.894525 -5.521841 -7.3508735 -0.6404995 -8.31975 -7.604432 -0.17752711 8.024805 -2.525453 2.0057526 -6.509413 -1.0844742 -5.715827 8.906255 7.5001993 2.6566453 3.5279846 4.0021687 15.644893 -1.2721364 -21.83179 -7.0290914 -2.2073784 -8.71367 -5.888328 -1.4307442 1.8668842 0.98424476 -5.79894 4.9484887 4.873296 3.7900872 0.5807091 0.13148323 6.3630214 7.8013663 -3.2329626 20.967554 7.7888713 2.4148507 -11.328203 -0.3239824 4.427953 3.867504 -10.129458 -3.1346488 -1.377736 6.559178 -16.201708 -3.820903 -9.426955 7.6170917 -4.541989 5.312864 -6.214368 16.070353 -5.068119 4.1797776 -14.49631 -3.5090067 1.2957072 3.30679 7.885072	(S)-NADHX is a tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (S)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADH. It is a conjugate base of a (S)-NADHX(1+). It is a conjugate acid of a (S)-NADHX(1-).
20843361	-1.8258669 2.800797 1.636734 -0.4791787 1.0787752 -12.073338 -0.8712201 0.7761595 3.2301943 5.4941697 2.6534226 -7.4106593 -3.4973805 4.612726 4.5851927 -4.2541194 1.3513575 -4.0264935 -16.748285 6.974055 -6.277807 -7.460894 -5.150951 -6.9969883 -4.1143208 1.9371827 0.7466925 5.550257 -5.5136094 -5.803707 -2.5565174 -2.5561504 0.4147912 8.129475 8.787391 2.481704 -5.947715 8.994047 0.61234653 1.6827712 -5.1844597 -0.8810446 0.44351602 4.937357 -5.930535 -0.39175737 2.6563766 1.7076709 -2.44105 12.279962 5.71095 0.5572021 8.469707 3.813878 7.662284 -0.014868371 -4.401055 3.5199199 -1.8556795 -2.6231568 2.486014 -8.070116 0.37392563 5.5833426 -3.7323005 0.4491106 1.0466466 1.2201779 -0.50903326 -2.5919445 2.263503 0.7677399 -5.364657 1.8340482 -1.9224374 -4.7098246 -10.52711 7.5232387 0.9796493 3.5810215 -3.6800802 -4.7119775 -2.6040862 4.7518654 1.0172219 -0.7450665 2.934031 3.4777129 6.56299 -1.8006366 0.27471864 1.752349 -1.0818639 2.874473 0.6717647 -2.2489407 7.4959717 -0.36995614 0.9702109 0.9855263 1.5174348 3.1216156 -8.791695 1.3306743 3.1685936 2.6306195 -0.012719974 0.42238146 2.3647869 4.6356087 -8.686112 3.9798746 -0.4574509 -3.0137944 5.5302515 -2.877329 -0.7939446 3.0465884 5.2533293 8.493226 8.695288 1.4011168 -7.4490604 -5.0619817 5.199162 -10.937383 10.608999 4.797393 -3.8709593 6.751901 3.8879108 -0.4771735 -4.7196245 9.380594 8.995334 -0.2110117 4.773719 -2.222424 9.360273 6.4310613 -7.868339 1.1772252 1.9267416 2.5747433 17.050508 -4.105568 -5.864179 9.701846 -7.54505 1.8945681 5.790647 -0.882709 -4.6016707 0.8883277 0.021585964 4.0243607 8.187379 5.7862277 12.385215 -1.7723103 -11.791616 1.5198784 -6.7998157 0.014522796 4.962609 -2.5613327 14.958281 5.6233845 -6.382378 0.81439996 6.181089 8.525177 4.1913047 -0.30008048 -2.4339 2.132082 11.949543 9.741673 -3.4274528 -5.231839 -3.5187316 4.680623 -4.841747 -0.09863345 2.6590614 0.86057514 0.29649916 -3.8096144 4.057533 1.9495293 5.693276 7.4337826 1.5817465 3.7677097 -2.1647098 2.7614326 1.9569564 2.8765886 2.150236 -0.40774912 -2.790832 -5.7525597 6.061733 8.495848 3.1105433 -1.0431615 -1.4740858 -0.5343728 2.3182254 5.283795 -2.6309838 -0.23156928 -2.5047975 -2.61826 -0.986646 5.2772026 -3.2032728 -0.37569183 2.9056814 -5.2712264 -3.9614978 -0.38462812 -2.1034217 5.839606 -7.979221 -5.0337467 -4.1007385 1.8848588 1.5283574 3.3207417 2.140529 3.8261633 0.69888145 0.9138116 -1.6864159 0.44727728 8.406522 -0.58742625 -8.630505 -3.2541194 -0.06604834 -4.5329266 1.4257433 -2.022894 3.200422 2.409291 5.2185555 -6.6225514 -2.843355 1.301477 2.307539 3.650184 -1.870832 2.4583638 2.0319226 3.0936148 2.3574836 -9.797391 -4.8095965 -0.44885433 -0.71225184 -5.3683376 -0.5347773 -2.2608604 0.8758478 -3.423357 3.7615893 3.345643 7.126278 2.2347357 -1.0608041 -3.165873 1.6228008 7.665309 9.793265 6.130688 0.98261786 -3.5507562 6.1268716 -1.3767822 -4.2074776 -3.1717494 -2.8060725 1.1236731 11.164733 -5.2479844 1.3424859 -2.4968803 10.147876 5.422043 8.774179 -2.6539078 11.189928 -1.4669937 2.7837875 -8.051201 -0.017303482 0.059838355 7.955848 3.0129569	Pentylglucosinolate is an alkylglucosinolate that is the conjugate base of pentylglucosinolic acid. It is a conjugate base of a pentylglucosinolic acid.
132282474	2.5451932 3.6125813 2.2159257 -3.8890102 -1.0321108 -7.607652 -1.8969346 1.9610512 1.1032599 3.998306 3.867333 -2.926873 -1.7064192 2.3925767 1.1873667 -0.98424375 3.248913 0.20186687 -11.984353 4.078014 -4.3792367 -8.262096 -3.8617623 -7.176841 -5.7027984 3.6959481 1.7214625 8.782705 -1.9123961 -4.345965 0.016064882 -2.965022 0.11651963 5.0702333 10.865527 2.7235272 -2.3458364 8.525269 -1.6555265 2.4994004 -4.6965733 -2.2280972 0.7781599 -0.36249587 -3.3601131 0.5007801 -0.32537192 1.0750109 -0.7380502 7.29161 5.815143 -0.9673902 5.4379873 1.367869 5.680263 -1.5503467 -1.2734456 3.2242343 -0.88608664 -1.1741632 0.7750773 -4.4797106 -0.5612385 7.5095077 0.3234256 -0.7053554 1.5801461 1.3561585 2.828785 -5.836144 1.369687 1.6904364 -6.5636787 3.0135536 -1.2006763 -2.0795655 -7.569029 6.8484616 1.3616712 2.777367 -7.302291 -3.7444413 -0.5085337 3.66188 2.8101683 -2.2003546 1.1879836 0.8537271 7.018256 -3.6781452 0.06950031 2.345417 2.8325472 0.15490755 -2.1273715 -1.5196805 2.549762 -1.0276895 1.5044525 0.3511815 5.441233 -0.15585293 -5.4869475 -1.7093197 0.54919815 4.418868 -1.2051206 -2.0230737 1.5402361 5.9731874 -4.841955 2.2912872 -2.4613917 -1.4289454 6.6180997 -3.5581446 -2.5043087 3.4301813 6.0863595 5.6111407 8.05485 0.8760866 -4.113685 -2.1943324 4.112921 -14.04132 8.506958 6.5475893 -5.527884 5.135642 3.6377552 -3.0219233 -7.9445734 6.8841176 9.1376505 1.246305 4.231041 -0.07814251 9.488711 5.999222 -3.9355614 0.65997565 0.16736534 3.5233786 9.6091585 -8.337055 -5.0525618 10.420087 -6.7034006 0.69197065 2.626449 2.044931 -5.323107 0.64371455 -1.8157865 2.8781002 7.2204986 6.6130667 11.209541 -3.1706445 -11.15028 2.1198316 -3.924948 -2.9530437 3.7721245 -1.2843617 9.740976 8.054159 -6.262675 2.3426967 4.0248485 7.772775 1.0535889 0.30321568 -1.7281251 -0.538392 8.986651 5.926166 -4.0688734 -4.293089 -1.1533062 0.7973464 -6.4782705 0.62707573 2.7045074 -0.18060663 -1.8144871 -2.2086005 1.9066885 3.2031748 4.2254224 8.036798 0.6884816 0.61399674 0.21799687 4.0062566 2.7860832 2.2787075 3.2149217 2.1405168 -2.4945002 0.40164682 4.0173445 6.2633624 2.3739328 -3.450458 -0.17212331 -0.96272725 0.05438044 2.1797986 -1.1112527 -1.0819513 -1.0450783 -5.736099 0.14687479 1.800077 -1.7449464 -2.5761034 2.8514457 -2.5326545 -0.9879749 2.899944 -3.3435009 4.5693727 -8.382714 -1.516483 -5.1561704 0.799502 -0.5131186 2.7446337 1.1823647 1.8357636 -0.41647655 -1.2917117 -0.9230147 -0.32951522 8.168307 -1.3950428 -6.287 -3.5625792 -1.2524536 -1.7663327 -0.39685547 -1.1472757 4.1882577 2.2275376 0.8762992 -0.9985186 -2.0585468 1.5413018 4.6944966 1.2516816 -2.1311443 2.9311264 2.374908 1.0304549 4.510604 -7.8007855 -3.97114 -1.4083006 -2.1982744 -3.6688132 -1.0444844 -2.2254891 1.7758188 -0.68567145 3.4235418 -1.3607047 5.9130783 -1.8114423 -2.3796287 -0.98901343 2.1766028 1.2231847 4.4360847 8.019045 -0.54783547 -3.8223255 2.7638245 -0.27004987 -3.0510871 -0.70210487 -0.88205993 -0.93994445 4.28076 -1.9536045 -1.675061 -2.9796586 6.3343906 3.602535 3.4963708 -1.443154 7.7916493 -1.0953255 1.9270686 -7.1661286 1.0302919 -1.0573429 3.6311884 3.8555279	Oscr#3(1-) is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#3. The conjugate base of oscr#3 and the major species at pH 7.3. It is a conjugate base of an oscr#3.
15719509	3.9357607 15.44905 -10.65642 -17.611532 -9.985158 -4.4068856 -17.330338 9.0216465 -6.761607 11.141381 14.608164 -22.751383 10.06601 33.66183 9.9233465 -15.439812 15.749889 -0.7237042 -26.238722 1.3068511 -4.6873064 -11.037633 -2.9527116 -22.170881 -11.107062 3.6414826 1.1393076 26.512821 -11.435543 -10.03246 -5.3871403 4.907169 6.911882 14.525982 10.068898 13.170687 0.58734477 13.096043 1.0076098 0.6370493 5.1271048 -6.6991014 -2.3746517 -19.827568 -9.7985115 -3.3754952 8.731499 -8.320613 0.53996664 13.366683 13.942506 -3.4323816 13.861444 21.849287 9.37316 5.160489 -2.2504332 -8.154477 -4.1634912 -3.735367 6.3402133 -13.741999 -6.6338887 17.095596 -6.6607604 -0.17231044 2.7302704 6.133352 4.7069545 1.1955751 13.759173 6.4351664 -21.804249 -2.7032907 -7.7775826 -0.77070856 -13.150049 15.007293 21.69429 10.255409 -1.6468225 -8.085926 3.2477844 8.844645 4.0900197 0.38804865 -1.1671107 -0.46764264 15.004636 -11.504382 -13.789095 -1.6399403 12.395934 -3.3346834 0.043952093 5.4446898 7.303983 3.1183965 -2.459257 5.9023643 5.49179 -22.357391 -20.087406 -11.776464 -4.725342 6.854611 3.3732169 -4.9398403 8.986691 3.6244814 -8.494028 2.9218426 -23.59715 -9.707993 1.1130499 -10.006207 -0.17454177 -0.09614268 8.459088 24.120596 20.351019 -3.5545335 -1.6420612 -2.5583699 10.473323 -24.411224 21.235985 9.723377 -9.044894 11.969744 14.84044 -11.165512 -20.016336 -2.2859414 25.859308 4.741341 -1.0014873 3.0141327 30.389345 17.088825 -19.337643 -4.6347113 -8.864371 15.675338 13.737866 -32.729668 -7.657566 3.9395723 -26.61315 7.489036 1.5119517 -7.9121966 -43.412865 9.747213 -1.7798896 -3.9065695 11.276138 20.72829 17.972015 -19.064983 -13.371871 9.513151 -4.4302073 -16.297007 11.197296 -1.6488144 8.423583 15.127567 1.1445236 3.9144974 -0.33504546 7.348524 6.3912034 -0.16570108 -1.1717973 -7.853412 21.674217 11.361149 -5.7221637 0.08744548 10.973028 -3.4682963 -14.929326 -8.097571 18.306065 -3.2222092 -23.540194 11.002238 6.918037 6.752973 20.586363 16.496908 0.24308912 -9.742501 -3.6419742 -0.1088478 7.591316 -7.2541056 6.5599594 -1.4091434 -3.3015158 -7.6245403 7.8958964 8.585669 -10.918188 -3.816182 -2.6130347 -10.624475 14.80072 3.0503871 -5.4353046 23.875103 10.299371 -4.1050315 16.557108 -0.6711151 2.0563273 3.9427183 8.503766 -2.6420708 2.5073004 -7.1658964 -17.05605 5.7483587 -27.497292 3.7389886 12.120911 -9.775463 4.415518 -6.884914 4.3577127 14.22658 3.1033905 -25.497105 8.339798 3.1237085 12.050932 -2.5015311 2.9862056 -6.6211586 3.9558086 -3.3991115 -7.178138 -5.6518636 -2.7463117 -2.8313293 6.4414964 2.5391228 -6.174543 6.901058 9.132879 8.168443 4.203981 5.225316 -2.8635395 -1.1066264 19.780497 -9.609033 -2.2800303 -19.493526 0.941711 -17.706936 -14.008404 8.443917 -11.660025 16.945045 6.0799203 1.2588573 1.090604 1.8500862 -8.243108 3.6602361 15.022866 16.870205 9.099085 -1.6841322 4.739445 12.030461 5.0249157 -8.589193 -24.664085 1.7585173 -10.684344 3.2253587 12.588927 -4.1816177 1.3492218 -3.9560323 19.4154 -2.1461754 8.76661 5.6360598 16.821136 -5.6829405 2.2789545 -14.466066 7.5144053 10.572244 2.8815076 8.2595215	Heme o is a heme. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor.
5282448	-10.181142 15.326521 -0.1928851 3.4521263 5.0100102 -67.795616 4.352725 4.6468873 28.354675 12.2117815 12.586944 -18.785543 -27.108076 19.137562 26.857 -18.94243 3.7510397 -19.96087 -65.45169 36.63565 -33.14063 -35.076225 -21.165417 -16.528725 -19.4342 -0.3818503 2.6233 19.533546 -14.42156 -9.406014 -5.4914837 -0.10491225 4.318127 36.83982 33.939915 11.629839 -16.274412 31.908482 1.2126868 -6.773167 -22.86002 13.352589 3.126155 12.232282 -16.933989 -3.0623853 10.241796 2.4138052 -10.275699 56.86657 16.033194 6.2607827 33.469833 16.490423 27.728556 16.380817 -24.563156 26.361423 -15.043719 -12.471128 20.518026 -17.000565 -0.61200106 11.956122 -30.92517 2.53708 14.395225 12.407639 8.746006 -11.294545 9.80064 0.32877934 -18.444244 8.377781 -5.1496725 -26.747967 -51.498463 39.982086 13.607629 25.742277 -12.684977 -24.502678 -13.303273 15.892407 10.936333 -12.158478 -2.1672156 13.300409 25.114668 -5.4424233 -1.9794701 -5.3372226 -14.359438 15.888469 -4.127934 -9.407176 39.139248 -8.553069 -1.1390154 -0.4306423 1.6484128 1.5121462 -41.944416 6.774852 22.696693 9.141962 -13.914916 -11.353552 7.5417266 11.492266 -44.88957 15.027216 13.365708 -9.522841 30.635414 -15.260318 -4.225919 19.102015 17.369228 37.378548 32.411846 8.877106 -33.384228 -29.88212 28.883413 -42.34061 51.401276 9.271825 -28.2457 22.650776 5.095945 1.32123 -22.218006 45.66968 45.6523 7.4373965 27.425322 -15.711812 32.824562 33.248154 -26.308897 -5.5838604 6.1942935 4.689631 65.20824 -15.358768 -26.926233 41.85795 -21.79857 -0.4189164 29.757483 -6.206222 -0.64383686 -5.056018 -0.15735015 19.811874 43.601017 13.076491 43.876183 -5.92891 -40.228477 2.084369 -30.709648 13.9068775 13.319305 -12.138266 67.603386 15.212765 -37.303352 -9.886953 32.550823 28.078442 26.08949 -3.6737046 -9.176902 8.367284 43.24385 40.859898 -8.812828 -7.529187 -24.072025 26.614521 -28.30154 3.0441022 8.8595705 6.73497 6.4831285 -14.864983 15.73383 0.13085641 23.574728 21.718906 21.42086 24.44553 1.2464588 2.009804 22.0155 3.448319 -0.54068834 -0.9732129 -11.526237 -24.497742 30.199251 43.61979 16.48507 9.601284 -5.0466146 8.104145 4.416256 31.815832 -8.34272 -7.1828504 -21.870222 -6.265568 -0.26966247 19.16241 -2.7755969 -10.997313 0.1976521 -16.197445 -18.32118 -5.143766 -16.079937 24.149334 -6.805295 -34.607616 -20.324999 21.73083 16.08348 17.041796 0.060843095 25.197742 6.109147 8.864103 -4.5066895 5.363886 32.543472 -0.104284376 -44.82679 -17.894308 -5.978004 -7.142594 -4.8065157 -0.13641787 7.452004 5.980676 22.62087 -27.902943 -13.5248375 -11.118638 5.376926 14.81999 -7.9657555 14.1053095 -0.38257056 17.789444 3.5870059 -37.565037 -10.599564 8.216144 -10.660677 -16.377932 14.156626 3.0800707 2.0603564 -24.580725 13.826352 19.19693 17.996384 6.3126373 4.0498037 -5.696399 3.0412037 19.690237 46.55147 24.427185 -2.8068478 -21.475683 28.086052 5.619996 -11.567163 -10.493923 2.2871873 17.355682 42.145386 -33.986687 1.7608253 -10.678257 42.166668 10.660506 32.293694 -30.749004 49.042706 -10.140214 3.307691 -34.675526 -12.325779 -12.484457 33.847794 11.401779	Fondaparinux is a synthetic pentasaccharide which, apart from the O-methyl group at the reducing end of the molecule, consists of monomeric sugar units which are identical to a sequence of five monomeric sugar units that can be isolated after either chemical or enzymatic cleavage of the polymeric glycosaminoglycans heparin and heparan sulfate. It has a role as an anticoagulant. It is an amino sugar, an oligosaccharide sulfate and a pentasaccharide derivative. It derives from a normethylfondaparinux. It is a conjugate acid of a fondaparinux(10-).
16736465	-2.2429502 6.5378356 -2.7766283 -3.2889175 -2.0177753 -13.73171 -4.1975045 1.267945 3.8667197 4.1073165 7.866252 -9.505807 -0.9536262 13.10258 7.9497094 -0.82621735 7.2293563 -3.1439147 -19.774664 6.471118 -2.6939492 -11.217284 -3.2589579 -8.340556 -2.871777 0.15783885 2.2661653 13.243014 -0.8998311 -5.6887712 0.53065604 -1.7225024 4.703014 7.7463403 8.305142 3.0900664 -0.6466379 6.0320463 2.618252 -1.9581184 -4.9057055 3.9656217 -0.36318648 -7.591057 -0.115901574 -3.7426908 6.320948 -2.1324937 1.257372 13.555192 10.083954 -3.0964088 6.094072 4.58151 5.5098605 2.581404 -7.441015 -0.218491 -3.7549763 -2.170251 -0.5083704 -3.3986826 -2.5740967 6.2938776 -6.553721 0.8087568 3.1376364 5.522751 -1.9032385 0.94627976 4.7488604 3.042128 -6.803026 1.654062 -1.7222633 -6.6064577 -14.657099 12.691916 8.75757 8.222828 -3.165926 -5.837684 -1.7972219 2.4621546 1.7129056 -3.5032485 2.0347452 -4.578074 10.4742565 -3.932369 -2.3092542 -5.4977026 -0.4175242 3.2930574 -0.5305854 -0.5371394 7.0616617 1.6809102 -4.935966 -3.192819 4.5343823 -8.681519 -12.925371 -1.7122861 8.508272 2.4821196 -1.8086051 -3.9947798 2.5823045 0.2086876 -5.3192816 -0.58002543 -2.2766414 -3.8551443 10.721723 -8.392583 0.4391383 3.1913497 6.738658 9.684096 6.5772753 1.1804953 -6.1691995 -4.6242085 9.304301 -14.717454 12.809558 7.330243 -8.297068 5.910136 2.9194992 3.507697 -13.847059 5.944174 17.776299 7.3422284 -0.13306049 -3.7262614 10.9537945 14.341646 -6.5584774 -1.5379914 -1.8046582 5.552927 16.512398 -11.356153 -5.2791314 4.6208653 -11.755574 2.2702703 9.131472 -2.3769045 -19.016344 5.218247 -0.11005476 2.5304193 12.838163 4.790717 6.7992134 -10.929719 -11.487541 2.8605971 -4.1252456 -3.9469433 6.449725 -3.5164208 19.759659 9.598367 -8.9703665 -5.276865 1.6862268 6.8104377 8.138544 0.3307391 -1.5336652 -2.4344692 8.646014 7.9602923 -4.743204 3.1222053 0.23797378 -0.4916745 -13.904051 -3.8514497 2.8133922 -3.8586445 -6.840166 0.35969076 0.4059918 -0.3068859 6.5316515 3.6469176 3.2247167 1.6715086 -4.7040043 1.1257751 6.8267345 -2.5207105 0.6800081 1.6073678 2.6715777 -8.087175 3.8300707 8.589207 1.0607377 -0.8251586 -0.14686146 -3.2096748 6.374681 5.0454025 -0.081735454 6.6256456 -1.7058924 -2.6191516 2.0392313 4.487988 -0.73389876 3.0312274 2.5344782 -5.426163 1.833582 -6.9484434 -6.503189 3.5090976 -8.223585 -4.515154 1.7553635 -0.5853519 3.345774 -3.0340803 7.526661 11.21356 2.6233602 -2.3431933 -3.8269439 1.0375988 0.8343256 -1.3432422 -5.777149 -6.732279 -2.4609878 -5.175071 -6.0971956 0.15456802 2.9914322 -2.2676392 3.220066 -2.7443862 -4.479401 -1.3593483 3.574445 8.361529 -0.9829055 3.4781015 0.33858192 2.860096 3.0573483 -10.265399 -1.3278357 -2.2970471 -3.9271896 -8.798847 -5.1151876 2.146758 -6.979231 1.2503643 3.2940347 3.3879073 4.2864895 3.7211142 2.242131 -3.635715 1.4641057 11.631054 12.658736 1.5313996 3.5390236 3.8954942 4.5411577 0.7621876 -12.412317 -5.654503 -4.636656 5.9807844 8.879447 -8.549097 0.87167394 -2.8747597 10.82858 3.5121627 2.6376767 -0.8689143 13.511649 -0.98177266 1.9545045 -12.077256 4.167965 -3.4510834 4.7384443 6.529938	Alvaradoin K is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 2-O-senecioyl-alpha-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
50906078	-3.5658174 6.5375276 -1.043808 -3.3642924 -0.39965242 -19.4127 -4.7086997 2.233448 8.415581 4.0350366 6.8877735 -11.577627 -6.6388497 19.05823 11.458789 0.9647344 11.214851 -4.6189594 -28.201624 11.808694 -8.130352 -16.30367 -5.2726827 -7.953038 -3.4839227 1.3127569 -0.5863812 12.998079 -1.07545 -4.6020985 2.174171 -2.0816717 7.616701 10.201584 13.134047 2.5689204 -1.9006913 7.3712764 1.2744629 -3.2842937 -9.936685 2.834839 -2.6827617 -6.907612 1.7661808 -2.6784754 9.378984 -1.212666 1.6851603 22.611494 10.67892 -2.9293137 9.08393 3.6340835 7.581655 4.3847075 -11.11255 2.553111 -5.756401 -1.5798753 -0.73115385 -8.900831 -2.1019723 5.445144 -3.7014258 -2.8946311 4.5391583 7.4590697 -2.0920603 -0.9300272 4.22006 -0.28920257 -6.6779323 4.0617175 -1.6304904 -9.782981 -18.265978 19.653078 9.340828 8.787567 -5.327432 -9.621235 -2.10822 1.5450472 3.8191347 -3.2479258 4.497199 -2.671446 15.075491 -7.5082645 -1.6084915 -8.686883 -1.8030624 0.19692937 0.07489298 -0.81116915 5.997559 2.4859028 -4.288595 -3.1438584 6.2512846 -10.271656 -16.350513 -2.1383429 15.037705 4.5856776 -1.9388826 -3.0357587 2.9524703 -0.6901622 -10.694659 2.8251739 1.9975085 -0.9394177 18.859308 -11.413326 -2.2473009 0.5289197 10.732325 12.178324 10.413773 2.7201436 -12.510473 -6.8915696 11.862467 -18.713358 14.143612 10.850995 -15.9012375 6.3816433 0.61047524 4.1484246 -15.96748 8.295307 24.803282 9.797129 1.7908496 -7.052619 11.88398 17.556103 -7.408847 -3.411841 0.45273206 7.9361753 22.13397 -8.600462 -6.08638 10.03937 -15.35404 0.6723432 14.550706 -0.69045156 -20.659832 5.2645335 -5.851138 6.085038 18.41925 6.5474963 9.019055 -12.188949 -13.699846 2.0195467 -5.2457676 -3.8726158 12.691219 -5.0195365 29.251741 9.789579 -8.639351 -7.1709647 4.5012693 10.644979 11.018459 -4.1542616 -0.4695757 0.3042701 10.250162 7.0784006 -5.9235334 5.350259 -3.2878292 -2.5029936 -17.599697 -3.906574 3.9035745 -5.5604744 -2.4200296 -1.9887938 1.5826638 1.0178839 9.191613 2.8672113 2.264561 5.2518353 -7.7513623 3.9396524 4.9101157 -1.7836354 -1.070584 -1.3057877 3.287467 -9.07302 5.631832 12.101652 1.8955892 -1.0955079 -2.697488 -2.2803538 4.8613534 6.755733 -0.554699 4.804954 -5.3645306 -2.7560368 -0.14258908 7.032398 0.006458901 5.9674425 -0.35778475 -8.934044 1.212499 -11.679087 -5.3402762 3.1153848 -7.7420034 -8.648772 1.8519837 -2.467767 5.3338375 -5.343585 6.5320225 10.17568 5.5367866 0.7778683 -7.281066 -0.1510945 4.0469627 1.9403207 -8.197753 -7.68531 -2.204224 -9.7309065 -8.819121 -0.031032138 9.070811 -0.07986836 4.6247416 -4.2328825 -3.797842 -1.419136 3.9836817 8.898458 -0.6876254 6.7464776 0.28414065 5.161904 3.793928 -16.516184 -2.392034 -3.0216663 -5.5483303 -7.8148623 -4.0978603 4.740782 -8.00055 -1.7789664 3.347598 3.1382709 7.144694 6.8353214 5.776668 -3.9305484 -0.81043965 11.799253 18.967234 6.23141 5.101563 1.7177428 5.865287 2.8494494 -9.507903 -9.664265 -3.4184287 7.6550007 11.277431 -11.792461 -2.603568 -4.570661 15.522736 4.992274 0.66888154 -4.0854445 18.527033 -2.9245193 4.409531 -13.919621 2.509296 -7.2997694 6.7429686 5.4974804	6-C-[2-O-alpha-L-rhamnopyranosyl-(1''->2')]-beta-D-xylopyranosylluteolin is a flavone C-glycoside that is luteolin substituted by a 2-O-alpha-L-rhamnopyranosyl-(1''->2')]-beta-D-xylopyranosyl residue at positon 6. It has been isolated from the leaves and roots of Petrorhagia velutina. It has a role as a plant metabolite. It is a disaccharide derivative, a flavone C-glycoside and a tetrahydroxyflavone. It derives from a luteolin.
59040790	2.7230568 3.097692 1.4796631 -6.3405747 3.9293094 -3.6835506 -3.1904516 4.308161 -6.256248 4.5552344 7.0494456 -7.6166472 2.9942555 1.4401249 -0.58320796 -5.130376 -0.88179326 5.5175104 -11.957276 -0.41424984 -2.5705779 -4.5918326 0.25380218 -10.438197 -4.365349 7.6576242 -0.27432433 11.022591 -5.512455 -7.2778788 0.3735687 -5.925654 -1.6104752 4.746104 8.324428 6.9017076 -4.2733083 15.436793 -1.066007 7.0484133 -1.6764191 -8.2660055 -2.25497 -2.2251945 -10.94954 1.7773 -0.044231012 1.6064714 -0.22582899 4.132883 7.3608 1.75992 7.6109324 3.0472624 5.214173 -7.7107882 0.9789523 -1.1802075 0.27230167 -4.4864225 -0.9903879 -10.370435 1.2419865 11.848892 4.939565 2.3207855 -0.39676028 -2.0338483 4.529563 -5.034387 0.07856083 -1.2144805 -5.0962753 5.965723 -0.5443196 2.3039057 -4.3805757 6.3532805 2.4004092 3.276199 -5.9228816 0.012684196 0.38718146 7.619974 1.4370697 -0.3957087 3.2721944 2.6842074 12.717376 -5.609964 0.46471637 5.8305616 7.9671316 -2.0492787 -0.9794039 -0.20918164 2.965982 0.5178327 5.652266 7.073214 4.503558 3.4601095 -3.1819654 -0.29862678 -11.131454 5.599317 1.1931586 -2.1590755 5.5584784 10.628378 -6.489922 4.3724465 -11.114571 -2.626216 2.3599331 3.906813 -1.9512001 5.4071364 5.140519 9.307117 12.7578945 1.7809324 -3.9960778 0.42845595 3.8966026 -21.027458 9.413488 13.072351 0.16155836 9.051158 11.281218 -8.84669 -4.1679907 3.443689 6.567075 -0.14003761 4.513874 2.4938571 14.191655 1.4398093 -7.4746213 3.196171 1.1276561 4.062769 11.633831 -15.461745 -3.6583543 10.710901 -9.402847 0.6317438 2.733447 -0.9002031 -10.487545 3.1344283 -5.7764206 4.882818 3.4914532 10.145888 16.626188 -1.5496279 -10.058123 6.037992 -5.6888847 -7.8573313 9.460387 0.3261092 3.6991618 12.102988 -3.7073696 8.462224 6.9355273 11.02146 -0.7445068 3.8938098 -1.299517 0.3474912 16.302734 4.389243 -12.378656 -11.805023 1.9826461 2.3863378 -5.502645 -3.332545 8.131262 4.365918 -5.9829683 2.050741 3.1064444 8.230327 5.015102 14.296071 -2.0671835 -1.9561211 1.1051403 0.95955217 1.3468716 7.7649274 5.7504706 2.862741 -5.9135914 -0.7488219 2.39165 1.0866802 3.3163319 -5.950646 0.7956859 -0.9896158 1.7410387 0.8705662 -5.671388 0.09386927 4.7259192 -9.623132 0.07432787 -0.6659136 -4.7026563 -0.8312754 9.160156 -3.5074332 -2.9269705 8.058746 -6.211774 3.3861594 -17.395887 1.0624367 -6.0962887 -0.31768405 -3.696876 5.9267054 3.9245744 2.8995705 -4.316619 -6.339003 2.6569774 1.4706702 11.22029 -1.0731839 -6.450347 -0.98508495 -2.3032522 -1.4630754 3.85956 -2.719684 2.1681852 3.4272437 1.4196625 -0.6658882 -3.5046675 8.279294 4.6631484 1.9934479 0.14802288 1.7860811 1.7779212 -3.40881 6.7900825 -5.8939734 -6.7419453 -6.142588 3.5664117 -6.2350545 -2.5636864 -5.92627 7.811706 1.2116426 1.8325682 -6.787033 7.327119 -2.454124 -6.293091 -3.5367835 3.3399842 4.0383463 1.2036804 10.996852 -3.3626308 -2.7942145 6.859309 -6.1429243 -5.4218345 -0.12559153 -3.9126847 -1.1501406 7.577987 5.373645 3.6970835 -2.4561172 5.8854127 5.916639 8.757602 4.433543 6.088209 -1.2438538 5.910441 -6.993387 3.114131 3.1424506 3.9838905 4.977446	Oleoylcholine is an acylcholine obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of choline. It derives from an oleic acid.
643539	1.5730951 4.5102286 -1.9826772 -5.904008 -4.3133674 -9.832855 -5.187532 1.6180007 1.4243281 5.8401685 13.787439 -11.042047 1.3357232 16.226093 10.335801 -0.48153228 13.157232 -2.0150166 -17.953035 4.3845267 -3.4530835 -14.2051115 -2.936315 -6.8991985 -3.3408086 0.2611648 3.0286994 17.586443 -2.52309 -5.3621483 1.4867314 -1.8033712 4.060509 6.5215554 8.906301 3.4347007 2.2435334 4.757453 -0.64472157 -4.8377557 -3.5030317 2.2661731 4.6200156 -11.585926 1.2144125 -1.0614549 7.0970283 -3.3839934 2.888046 9.690329 8.0849085 -4.454102 6.0699067 5.3251643 1.7371498 7.1608787 -9.559692 2.5419288 -1.6530095 -3.7477002 2.633325 -4.691859 -2.941949 10.379297 -3.074677 -3.6372147 4.317336 3.1147873 0.7764733 -1.8133011 2.806148 -0.3352304 -9.331288 -0.01773554 -0.53634274 -6.2572064 -9.754376 14.4645815 11.282477 7.721029 -0.0819184 -3.4027932 -2.5852594 3.515378 2.5126257 -3.6087842 -1.5862725 -6.8849053 12.704941 -4.507045 0.8123368 -6.137957 0.9109348 -0.918386 1.0844253 2.8236995 4.8498116 3.5376735 -7.9641647 -2.9277468 5.1429424 -12.284989 -10.835695 -0.79667765 6.424613 6.671947 -3.0046675 -6.824685 2.8308177 1.7274274 -7.401318 1.6921282 -2.1800776 -3.5388367 9.580774 -8.522696 -0.40984827 0.46874434 6.7002935 13.662785 7.9199452 1.3109474 -1.7708511 -2.1847675 12.259768 -15.996617 9.654364 7.5416203 -8.259333 7.379787 1.7934096 0.7367754 -14.923288 1.189469 16.900639 8.168562 -1.0665145 -2.8226213 12.537815 14.546558 -8.067268 -0.18988079 -1.4575796 5.703922 10.658426 -15.746023 -7.8356867 2.7611825 -10.833698 0.7160196 3.2017057 -3.2185776 -19.464651 5.817589 0.31870738 1.7846057 8.158934 5.2245502 7.020596 -10.8347845 -8.224049 2.7972515 -1.0276811 -6.6900954 3.581101 -0.35038584 13.929285 9.107211 -7.896597 -6.36808 1.5802573 10.817596 5.725392 0.22032139 -2.946612 -2.1900187 5.4384527 5.8020988 -5.2784047 4.2033186 1.0770539 -1.8149707 -15.107338 -4.725477 5.3452888 -2.5075705 -10.029213 1.952827 0.21963812 2.1025033 7.6048737 4.4402375 3.797326 -0.8373562 0.25368145 2.2806516 10.271282 -3.1585813 1.3365465 1.7570808 5.9268293 -4.533265 5.3400717 6.9627 -1.3609477 -0.5089623 2.6500747 -5.8004484 6.785612 2.530391 -2.6778448 7.353095 -1.3008069 -7.7822776 5.143133 1.2687832 1.5662466 1.5451168 0.99440515 -2.487512 4.559113 -6.4246993 -9.344443 1.6205671 -7.2005568 -4.098466 1.9815418 0.095472574 3.4233453 -1.6389583 6.914075 10.471355 3.916464 -4.4237294 -3.3313403 -0.39919773 -0.250677 -0.66614497 -5.5157714 -9.636439 -1.4952745 -2.8505785 -6.0700383 0.5558456 0.23939486 0.76848936 -0.21957572 2.360047 -4.5846944 -0.0027418286 2.1488233 7.922116 -0.04494513 2.741184 -1.5729917 1.0179623 5.968907 -7.628948 0.024136305 -4.8189716 -3.973143 -7.9900208 -8.655424 2.64985 -10.03024 1.6011776 4.8064556 2.210958 5.382421 1.9326701 3.2546852 -5.814901 -0.58449906 14.97077 8.317464 -0.14415185 3.425313 9.331638 2.5075574 -2.102395 -15.751396 -3.02908 -5.8182545 5.914893 7.2289305 -8.39068 -2.0703514 -0.09419134 12.949986 6.7288094 3.690425 -0.91229457 13.636183 1.8405552 -1.3966925 -12.285138 4.1907196 -3.1324522 5.258514 5.723672	Vedelianin is a stilbenoid derivative isolated from Macaranga alnifolia and Macaranga alnifolia and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a stilbenoid, an organic heterotricyclic compound, a member of resorcinols and a cyclic ether.
10077008	-2.5144298 7.8366303 -2.4426947 -7.1063766 -0.7217549 -15.836675 -9.2123785 4.186245 -3.6292543 2.6983228 11.858309 -10.665715 2.04523 13.535547 8.618242 -3.7099435 5.760782 -0.5304176 -17.69543 7.426177 -4.2229757 -8.779574 -0.99313134 -11.432971 -0.005175082 -4.8256974 -0.544693 15.481151 -4.2704167 -7.3631763 -1.4890165 -4.126203 4.308413 5.6332273 1.6395411 8.2237 2.0702322 6.0119243 3.8874345 -0.74545366 -3.2878084 9.862824 2.1562672 -11.674905 -1.7933725 -5.364774 12.884823 -5.4993157 2.4368927 9.307247 13.486018 -0.38509804 5.475268 8.186429 0.21599312 -0.26034576 -7.036179 -8.662091 -8.448016 -2.0446692 -4.4346366 -1.502853 -2.3778667 5.4337687 -3.651462 4.6874485 1.2834063 -2.9275305 -0.5214885 7.451756 4.846546 5.639902 -6.607065 3.8624763 -5.2963543 -5.2599325 -14.707173 14.123313 11.9488 12.863137 -1.537263 -7.6083617 -0.29044685 0.25932992 0.3201507 -3.6686113 1.6769106 -4.0914536 16.096087 -3.7196128 -4.642995 -9.846212 0.4391422 3.3715906 1.6391255 1.4567496 6.210279 -0.6269989 -7.8493786 -2.1278737 1.7032403 -10.818713 -11.183296 -6.552174 2.0285602 4.141978 -2.6974144 -12.17194 4.5315375 4.0328193 -5.200887 -7.784589 -10.627349 -2.6481817 10.9732485 -6.7383223 7.1494956 3.1268673 2.817943 10.955399 3.5779476 -0.03308332 -5.1053405 -3.6586096 14.313965 -16.1843 10.491409 13.341789 -3.0616648 4.94142 10.5177765 2.5290484 -17.461985 5.5715537 15.104825 8.133967 -4.543748 -5.054931 9.861452 11.161189 -7.030431 -2.2476428 -5.9451942 8.303057 20.221012 -18.497452 -1.9862694 2.0982518 -12.312035 3.620779 14.153262 -7.0404105 -24.505114 3.7543185 -3.2975266 2.857614 8.6189 2.251254 6.814882 -14.471149 -11.103709 1.6988603 -4.6740203 -9.566486 10.8038025 -5.8287916 19.977905 13.580755 -9.933599 -3.5002294 3.5827515 5.658992 10.303999 2.763136 2.7624469 -6.907952 11.743678 4.6695075 -11.966815 -2.7229683 12.430825 -0.4476544 -14.550429 -2.5606315 4.80862 -0.3016016 -15.372891 7.3518066 -3.4095871 2.8477814 11.933936 1.4286617 2.6842093 -2.7594872 -7.6863403 -4.4456315 9.63086 1.9017605 -1.6502478 -1.2792392 -1.9832127 -15.497447 3.3827837 6.2423444 0.3709212 -1.2104989 0.94899166 0.5145912 10.795185 6.749658 -4.1401873 10.34847 1.8334866 -1.7054158 8.50855 4.9804006 -5.947667 4.667469 2.929922 -2.7364964 2.766292 -10.305738 -14.132706 -2.2430906 -14.963443 1.3283643 12.627039 -1.2839854 1.0986785 -3.3044906 7.753778 17.442432 1.0863028 -6.9425488 -3.9582455 3.1526475 -1.1621073 -1.6214023 -2.3466566 -2.9980495 0.29181162 -3.5728364 -4.182781 -1.5541537 0.42691112 -6.6218677 7.393066 1.1735893 -7.0382323 3.5107741 0.71553004 10.725757 4.8888426 -2.255986 -7.0756326 -2.0604162 6.029687 -7.9636464 1.4558868 -10.245556 0.18198822 -8.410516 -8.88509 3.4468174 -12.382363 1.09734 -5.0261993 1.871679 3.7662084 5.9058847 3.6811476 -4.6664653 3.3575861 19.794289 17.852703 -5.5345287 4.900455 5.49057 2.8678036 -1.6431261 -17.813988 -13.21634 -10.568962 10.67239 7.8224792 -6.645599 11.772116 -2.2003298 11.592632 1.7860837 8.3274 3.5839636 13.395727 -5.290182 3.7853045 -10.986079 2.4483929 -0.6823592 3.4332278 9.654895	Curtisian B is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy groups at positions 3', 5' and 6', hydroxy groups at positions 4 and 4'' and a (3-phenylpropanoyl)oxy group at position 2'. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is an acetate ester, a 3-phenylpropionate ester, a member of phenols and a para-terphenyl. It derives from a hydride of a 1,4-diphenylbenzene.
21903181	1.5098838 4.6409807 4.2008834 -3.0059006 0.77285856 -3.0838435 -3.206377 2.4517424 -1.1726556 4.464179 5.6481 -3.472603 -0.41653377 0.08395644 1.2393854 -1.787472 -1.7293546 -0.102786765 -3.1917152 2.25563 -4.663846 -4.1542926 -4.500337 -4.6964135 -3.250351 2.3889327 0.3986096 3.003518 -2.3994021 -2.704876 -0.96926016 -3.7110934 -0.08715418 0.88163406 3.0040116 2.2712848 -1.066134 4.89283 -1.1205864 2.2205904 -3.613069 -5.289411 0.10312416 1.215802 -0.5123326 2.9086428 2.959887 0.12008638 -2.3982332 2.2832701 3.4132223 -1.0973594 2.7314935 2.0010254 1.8473142 -1.9759499 1.6058077 1.4695313 -2.356462 -0.33369178 0.45514816 -1.0232126 1.4932381 0.30723894 2.575883 0.740179 1.4582927 -0.5989864 0.29153115 -0.6637672 1.0142713 -1.7148787 -0.3074706 1.3727475 -1.804899 -3.1903615 0.34888852 2.6750813 3.4756427 -0.9172474 -1.7854418 -3.3665473 -1.7842842 -0.070463315 1.0514538 -2.675337 0.068208106 2.023492 3.864418 2.5615602 0.42605054 0.6184525 0.9932401 -0.4747115 -1.1420252 0.8379027 2.037354 -1.3779155 -0.05271565 1.2160008 1.5012602 2.3167892 -3.2769291 -1.3220769 -2.5516908 0.27423075 0.84258044 0.40698382 4.0159163 0.7677254 -4.4837837 -0.86044437 -0.8007484 0.40981126 2.8444362 -1.1358352 -3.2308087 -0.9909485 0.40003732 3.279785 5.2715397 0.7428293 -4.3556805 -2.7530298 1.8391099 -3.4309444 3.7967718 2.507913 -1.014644 1.5193925 0.4340244 -3.4334111 -2.531332 3.1242425 1.1169785 2.1937222 2.5894284 -3.2088199 6.7175465 0.63277274 -1.2645042 0.90327084 0.9262951 2.8857832 4.36289 -3.410379 -1.0532258 6.4429674 -1.5667459 1.9752226 1.9591721 -0.26729652 -2.0111017 -2.0945265 0.6522924 2.2838712 4.657184 1.8897945 3.079794 2.0732303 -4.3054914 0.534075 -3.324154 -1.7171153 2.991029 -0.9362473 3.5762339 3.1019661 -4.126668 -0.14867988 3.2009075 2.959267 1.2680753 -2.5926967 0.92078453 -0.40514126 5.989169 4.3554 -3.678052 -3.5921063 -0.47571898 -0.56650615 -3.2627528 -0.75798845 -0.23496598 0.7170977 -0.09969699 1.5344169 1.6835421 0.64588696 1.6043508 6.0131564 -1.6324633 2.3999233 -4.5666924 1.8873072 1.2378182 0.035226755 0.58280694 0.27926752 -3.6931171 -2.5102463 4.584424 5.336084 -0.19621621 -2.5474787 -0.18551931 0.5465225 0.8236824 3.3698297 -2.5799696 1.4712574 -0.28691116 -1.4955401 -0.38919863 -2.9689832 -2.2039516 -0.46103483 1.4138352 -1.5859987 0.82049024 0.2393223 -2.3554661 2.32561 -2.9611826 -2.3888288 3.2372975 -0.602425 0.8813907 -1.4529102 -1.4095113 1.7354472 0.53417605 1.6946514 1.6528883 -1.1002684 0.79710615 1.3229845 0.11795274 2.1220043 2.2747386 -2.151128 -1.1105745 -0.2015976 3.813099 0.522416 2.3115103 0.7660748 -2.7731032 3.4419339 1.764584 3.1189022 3.7701597 0.14466414 -1.8510878 -4.395116 2.5908527 -6.0352573 -0.7299397 -2.5743198 2.4615555 -1.871848 0.61336434 -0.9936892 0.7789652 -0.42031494 1.9469807 1.2493919 4.5138044 1.2563514 1.2017691 0.3603894 2.555807 3.1817727 6.361207 0.75156057 3.2366207 -2.2528613 0.87637746 0.21973358 -2.3864179 -2.105213 -3.498855 -1.2949978 6.998126 -2.6492226 -0.18686467 -0.15579093 2.7253578 2.4831245 4.9071035 1.4761133 2.3719385 -3.8165786 3.3348389 -2.4985812 -0.49635717 -0.26670864 3.7184458 0.71470666	Diethanolammonium nitrate is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and diethanolamine. It has a role as a protic solvent. It is an ionic liquid and an organoammonium salt. It contains a nitrate.
11966164	5.2712674 19.965263 3.6323712 -5.924657 5.777401 -24.14779 -2.4163773 14.605851 6.4111714 14.161197 13.544386 -12.8523655 -0.8811808 9.837118 6.1616545 -7.151966 9.165096 -2.4790921 -32.328045 14.491941 -18.733627 -18.720066 -20.715504 -15.656182 -16.755163 5.3907666 4.7079916 18.278088 -5.976664 -13.311856 -0.35936186 0.63907105 3.5485947 14.7406225 18.843596 7.332569 3.9579625 18.21597 0.91999954 2.417168 -11.887229 2.6117568 -4.3913684 -7.412053 -17.698858 -0.47888753 7.4894843 -0.5111572 -2.0990477 10.108703 20.246096 -1.6000808 11.953953 11.066222 18.899311 -3.7435875 2.3800128 0.10253763 -7.685346 -12.966308 4.945493 -11.250871 11.1025715 16.413805 -6.630261 0.17784894 6.0358825 1.5515275 6.0265226 4.771731 1.7254097 9.14734 -21.574816 8.521535 -0.5054453 2.2410948 -20.045713 8.932642 5.8820906 6.5348396 -9.048579 -9.461759 -1.3788217 9.063242 2.8670924 -3.0627167 11.912064 5.9674654 15.433353 -9.440294 -5.409374 -1.7874821 7.52527 5.4322586 -6.616648 -0.8793822 15.14345 -3.8816314 5.475302 2.004326 10.912337 7.631245 -12.46132 -2.46055 -0.98297745 -3.3449953 -0.0014640093 -0.44509938 7.6306653 21.846138 -16.988195 -5.3444004 -12.211748 -1.8938847 13.134514 -3.513205 -2.5307622 1.7511317 12.6402855 13.245909 15.797303 -1.5111762 -23.916758 -0.9764267 10.551579 -20.798832 28.307487 14.113124 -4.5849237 20.192099 11.972654 1.6436647 -19.335466 20.198042 27.163818 0.80459845 6.684127 0.6869223 28.090847 16.963173 -1.8025626 -6.1172495 3.9538763 17.370358 26.884163 -23.621618 -6.393922 25.01946 -24.50032 4.6785674 15.1675 0.43147072 -23.890228 4.922226 -5.8860607 5.2691016 19.708862 21.122711 23.71045 -12.743765 -14.040406 1.5532209 -21.3773 -10.664052 6.4691978 -11.262499 29.857677 11.845088 -15.796528 -2.3997865 5.955189 11.35609 12.955589 -6.263886 1.6511061 -6.714182 24.761656 9.987622 -0.9376392 -2.8661792 2.6108792 -3.0310419 -6.897053 -2.2579272 16.006613 1.2124009 -3.9645236 -4.733726 2.664712 -2.6206138 16.691305 11.279089 4.6159883 -5.446894 -5.150573 7.323459 4.0673947 -3.6440852 -2.499079 -1.8719633 -8.657622 -10.84446 12.55353 16.078974 1.5658671 3.1293027 3.0865295 -3.972585 12.268387 13.511943 4.8669457 5.151272 -0.45540074 3.3434684 1.7985772 12.920294 -5.606399 7.7246494 13.153816 -0.54616845 -3.2556603 -6.8458886 -8.443915 8.998154 -16.118418 -9.310824 -6.144149 3.2980208 1.3303345 -2.086489 -0.36449367 12.309536 -6.630103 -6.124605 -0.41001186 2.3791645 16.766777 -4.2771363 -4.2737913 -6.2231493 6.8079066 1.605451 -1.668961 -5.7888455 11.379844 -2.8680766 0.66470385 -8.932902 -3.6613925 -2.2555661 13.983176 8.888854 4.955355 0.5399722 -2.2536914 8.363435 4.4354806 -20.561787 -4.35826 -2.501407 -3.9520545 -10.0206375 -4.653369 -3.4034603 4.7781944 -3.131807 9.16489 3.7318237 8.123328 -6.8999705 -1.430083 6.738852 13.188045 -1.6132759 21.62354 3.9105227 -4.041716 -12.455646 -0.7276281 2.26668 -0.04798484 -5.7188406 -8.063735 0.7515003 10.797212 -11.61103 -0.27115026 -6.905067 9.18778 -5.9662 14.799918 -4.888784 15.081637 -5.4031057 1.6491023 -18.183336 -2.0385659 8.460983 6.8104906 7.954117	3-methylbut-3-enoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-3-enoic acid. It is a short-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A.
456468	0.42555603 1.6319431 -0.814674 -2.0710168 0.25396284 -2.3424058 -0.47126412 1.9103981 -2.2503338 0.71904 1.964521 -4.5805726 0.31791532 -0.723278 -1.464848 -1.550186 -0.8999146 -0.1202448 -4.12875 1.2951155 -2.6517441 -2.6120172 -0.42629826 -3.259224 -0.73090416 1.3534955 -0.034292236 0.98172295 -1.9019922 -3.0578547 0.21883379 -1.1516464 0.640858 2.7162101 1.8723439 2.1517506 -1.3735166 2.8159745 0.32486284 3.1904309 -1.2228124 -0.85559857 -0.5530615 -0.92441773 -3.5176494 0.79087526 -0.68882483 0.9960378 -0.68115824 2.1301486 1.7353076 0.9594967 0.15125687 1.7641604 1.2268008 -0.5159821 0.92623174 -0.5529503 -0.038774937 -1.4717445 -0.9620056 -3.3490157 2.547174 4.456186 -0.72180825 1.9064208 0.96007407 0.3437183 -0.04544864 0.73092854 0.63885957 0.68920296 -2.6294036 0.32457402 -1.2766306 -0.078190215 -0.6113458 1.500259 0.09035921 1.6770018 -2.6452765 -0.94005895 0.013476446 2.6830256 1.306345 -1.5012252 0.32473746 1.3719602 2.9565806 -0.61518586 0.094456635 0.94150794 0.09967194 0.88105917 -0.07544491 1.05622 0.4348538 -0.5153266 0.06780991 1.0572925 1.6630269 1.3001152 -1.4272562 -0.9187989 -1.6657217 0.4079898 -0.12755409 0.7418353 -0.6858422 1.5347984 -1.2845277 -0.4621207 -2.6447103 -0.578343 0.009846896 -0.5548376 1.0296285 1.9658711 2.1402087 2.5641325 1.5521079 0.7903262 -2.6178515 -0.5987438 0.3489415 -2.2999766 2.9247918 3.439901 -0.44584036 0.24476385 3.922161 -0.17480412 -2.0803175 1.8622191 2.8110864 -0.20959549 -0.06328899 0.91252154 5.210578 -0.31787875 -1.174418 0.4433814 0.080652 1.8181709 4.0731616 -4.2581987 -2.0397522 2.701828 -1.750318 1.2838756 0.69033307 -0.42114854 -2.9379413 1.3154517 -0.4494606 1.0650612 3.051088 2.580652 2.8303666 -0.49320382 -2.8955927 0.3804815 -1.2664696 -2.3099992 1.1631334 -1.9528831 3.9457264 2.2234452 -1.478296 0.8023161 0.45215392 2.9137123 0.49443972 0.5308669 -0.71338165 -0.33529264 5.506356 2.4656413 -3.513561 -4.699537 1.508129 -0.76580894 -2.814329 0.33384946 3.2253835 2.0122166 -1.1243848 -0.51374876 2.0100737 1.8763362 1.7982527 3.5290306 0.5957074 -1.5794997 -0.57838285 0.7490065 0.6378506 1.5184264 1.0298513 -0.70149964 -2.4511502 -0.5574236 0.5797475 1.1016444 0.11605881 -0.9519592 1.2291604 -0.0039357617 1.3850203 1.3775673 -0.30698806 0.30307674 0.60125417 -1.1179472 1.2063303 0.47686815 -2.1946611 -0.6046838 2.579567 -0.6318006 -1.5959035 1.6706642 -2.089014 2.108808 -5.522197 0.4902284 -2.6505716 0.31874332 -2.650185 1.9228243 0.2903935 1.9331621 -2.0392456 -1.8676021 0.7667911 0.6869341 2.479765 -0.31472218 -0.88316876 -0.70360404 -0.06472424 -0.09982075 0.76005 0.31158918 0.5075167 -1.1055727 0.029672392 -0.9420469 -1.8470411 0.85424966 2.3809667 0.732293 -1.0328505 1.3178933 -0.39711732 -0.021872027 2.5172515 -2.2622933 -0.37453175 -0.24696821 0.22087546 -2.0561306 -0.74818593 -0.9323673 1.8661705 0.58926934 2.0831857 -0.5788693 2.5963705 -1.0146439 -1.2318023 -0.95740974 1.2619389 1.3645668 1.717189 0.7403444 -0.81459117 -0.34197015 0.771796 -1.2714627 -2.6057212 -0.81594133 0.078696266 0.45121974 3.1240356 -0.34545803 0.90721923 -0.19592157 1.8571723 0.502097 4.0061007 -0.49190974 2.494426 -1.5247865 -0.33946824 -3.5591815 0.70787024 0.3264376 1.4550388 1.840273	D-norleucine is the D-enantiomer of 2-aminohexanoic acid. It is an enantiomer of a L-norleucine. It is a tautomer of a D-norleucine zwitterion.
53731415	-0.64161843 2.7406764 0.5625351 -1.7629571 -2.4060147 -4.849588 -0.36287433 1.1662284 -0.7437548 1.4534861 0.80449665 -2.5817337 -0.07500814 -1.4929649 -0.93798244 -0.63744974 0.6262313 -0.5051855 -5.070692 2.351266 -2.116878 -3.653186 -0.94769293 -3.4938881 -1.5169984 0.39180455 1.9506878 1.8459144 -1.3843424 -2.574295 -0.45941406 -2.069838 -0.036034822 2.2444687 1.8687412 2.6391807 -0.66277987 2.3314593 0.2362052 3.4064186 -1.5464149 0.47956997 -0.2810724 -0.62764204 -2.3079226 0.78966963 -0.17337331 1.4775088 -1.6516726 2.7925453 2.6121933 1.0894337 0.8581839 1.534535 1.8379136 0.64116734 0.69521755 0.8042489 -0.00034997368 -1.1188338 -0.20378639 -2.2540705 1.9971576 2.2795699 -2.354666 1.4436191 2.4921992 0.57526064 0.30645853 0.8596529 1.3556113 3.0678124 -2.3483493 -0.081679955 -1.5552895 -1.3640618 -2.4064436 0.47477135 0.84903103 2.0036564 -2.3709993 -2.284923 -0.38941252 1.3307416 1.9682454 -2.1670465 0.37771058 1.9926116 2.7251816 0.4354646 0.1626193 -0.8772897 -0.38626233 2.0856817 0.076810926 1.4626057 0.7789286 -0.68605024 -2.1939008 -0.48918176 2.025052 -0.12028596 -2.6699376 -2.8394368 -0.03733997 -1.1607746 -2.6307137 1.8725696 -0.09387168 1.0722588 -0.4936246 -1.6222426 -1.8631078 -0.34469524 1.421116 -1.0778186 -0.16888553 2.5024693 1.0335354 2.1898413 0.6889509 0.6436556 -2.5849438 -1.201992 -0.0030048043 -1.339121 3.1634479 3.7854137 -1.1607302 0.7428394 2.2584748 1.1873825 -3.3859615 2.2398555 3.8460197 0.41813684 -0.56825423 -0.29512292 6.0706897 0.67461526 -1.697801 -0.15475394 -0.32442158 2.7966554 4.725522 -5.014316 -1.2824861 2.1083786 -0.88775283 1.2789836 0.6732186 -0.16043599 -3.3743634 0.5210438 1.3731644 0.9360697 4.3808336 2.1463294 3.1710234 -0.73358333 -3.9669101 0.55362195 -0.5053811 -1.6233621 0.44179058 -1.5378994 5.46504 1.2097764 -2.3637638 0.76946986 -0.09613444 2.9545004 1.9145684 -0.41163623 -0.86087054 -0.16625214 4.923736 4.387757 -2.3279347 -3.6163576 0.87483346 -1.6972407 -4.041403 1.427936 1.6287051 0.30363762 -1.4665709 0.3782243 1.3811746 1.0343184 2.8162274 3.0232527 1.3092616 -0.9104542 -0.51084 1.1924838 2.7099967 1.31448 0.2496558 -0.7904254 -1.7535099 -0.05180125 1.3418033 2.3582006 0.21845716 -0.9396118 0.7060647 0.5613207 1.8969843 2.1058908 1.9752219 0.16022979 0.13396165 -0.38399547 1.6469274 0.71821225 -2.9192097 -0.87906235 3.1583736 -0.81601095 -0.566496 1.9430715 -1.3801479 2.8403168 -3.8279696 0.080769986 -1.219012 2.9037356 -1.6229037 1.7851717 1.1054075 1.7707658 -1.7530318 -0.41974044 0.91905165 -0.46693945 1.2023766 -0.19982673 -2.9634645 -1.1929163 0.062212765 0.2509095 0.1931352 -0.3899238 2.2635386 -1.5577148 -1.3941311 -0.15700935 -1.8365678 0.5502797 2.9343162 1.072026 -0.9849459 1.3932772 -0.2848885 -1.2236019 1.6067809 -1.9175644 0.37231675 0.4542938 -0.12857491 -3.1270835 0.18812907 -1.0897511 -0.27593765 0.453601 1.9365891 0.22847429 1.9860265 -2.4094105 0.01838386 0.71231043 -0.3591627 1.1421195 2.8579774 1.7877856 -1.5074608 -1.5189958 -0.61625564 0.017626464 -1.7996733 0.7536713 0.6831285 -0.30720782 2.2145417 -1.3089085 -0.029335111 0.7885799 2.072891 0.6990451 3.1860445 -1.5009552 2.6344235 -2.3322847 -0.5319339 -3.1914494 -0.15972197 -0.56402975 3.2982855 1.5211586	(R)-3,4-dihydroxy-2-oxobutanoic acid is a ketoaldonic acid that is butyric acid carrying an oxo substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the R-enantiomer). It is a 2-oxo monocarboxylic acid, a dihydroxy monocarboxylic acid, a ketoaldonic acid and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (R)-3,4-dihydroxy-2-oxobutanoate. It is an enantiomer of a (S)-3,4-dihydroxy-2-oxobutanoic acid.
90659798	-5.642631 40.583973 16.892923 -27.490252 -10.9992 -79.57044 -1.1957171 7.4231963 19.882002 22.879374 21.739185 -32.266674 -26.386045 5.3717637 8.322466 -8.025793 19.295914 -16.254904 -96.86179 43.038296 -34.591156 -73.92723 -42.31996 -45.855713 -29.303484 26.066149 22.562555 43.57083 -7.5328393 -40.024868 16.643026 -32.500015 0.8998451 47.92663 66.55269 22.885618 -28.773403 64.49755 -5.2149625 18.459808 -42.61313 4.898904 6.548141 -5.5062423 -34.153664 -1.3624134 -9.353338 35.538895 -20.77958 80.19506 48.446987 -1.090479 44.595303 25.172499 53.200226 -4.8492293 -0.13429445 47.479687 -9.757309 -18.934984 22.452517 -51.27299 15.790662 60.923782 -17.180857 -2.3907986 29.373459 8.441652 7.299443 -26.494787 2.2125483 14.9763365 -55.920788 18.283886 -6.811282 -15.409619 -56.29461 47.317417 8.3717985 19.532166 -56.1631 -34.32839 -14.9537945 30.856262 31.884018 -23.246855 33.76602 19.004017 61.700684 -14.365209 4.2712903 8.083142 7.8598948 19.672436 -6.0567536 6.1710105 31.696423 4.284433 -4.2005525 -1.2240067 50.27093 1.705978 -59.229263 -16.054976 11.837009 15.049955 -18.717829 12.786987 7.77069 45.977325 -36.708633 19.369614 -13.078368 -8.135145 57.77081 -35.49607 -22.72119 34.635506 48.07357 47.64125 43.521023 23.540424 -53.561234 -13.840488 41.195347 -86.594246 66.85179 64.42223 -39.16719 41.63677 22.913115 15.476979 -70.62148 67.24575 90.16565 -2.2925632 15.742466 -4.588792 102.652374 42.80784 -37.43411 -3.947387 10.253029 34.308624 94.14332 -77.300644 -36.363106 78.62602 -50.95032 5.959321 18.611605 21.277903 -56.164673 23.60395 4.672159 23.036243 78.204765 61.609947 96.13668 -20.347723 -83.92923 -1.938603 -46.21846 -19.339928 26.651749 -9.783209 105.78357 40.7014 -54.92919 18.788857 31.701061 55.75849 31.620455 -10.102525 -22.407906 1.6949973 95.8089 72.19814 -43.919662 -40.478775 -29.254826 0.7923274 -51.508835 20.457779 24.203356 8.173693 -1.8470587 -15.427381 32.606754 20.533321 38.115944 48.10651 10.177385 8.156551 7.7258716 29.491928 25.919445 21.583267 24.428244 6.5632277 -13.534728 2.3559785 28.213285 52.517853 24.866926 -20.710144 7.0122743 -4.655135 4.8185406 25.826519 11.123861 -10.00933 -12.300321 -25.777266 -4.7819076 27.429945 -29.58239 -10.0476675 41.837593 -19.11223 -7.1578555 19.789898 -21.06389 50.449593 -66.44899 -20.79394 -41.604736 28.846125 -12.355332 45.089184 3.408142 16.083277 -9.463405 -10.045317 6.9114165 -1.9697958 49.69955 3.763739 -65.51384 -33.278862 -2.533829 -5.0497007 2.780948 -16.866491 39.96733 6.0384936 2.009758 -24.76407 -25.450914 11.911308 35.999615 11.96647 -20.390396 28.94265 18.612638 12.693296 20.907946 -56.034325 -29.208084 4.8924246 -17.52261 -38.701298 6.992773 -12.151067 18.074602 -12.7536335 28.95586 7.105875 57.706787 -27.732788 -2.6852813 -1.1259336 -4.4092474 12.987966 57.114677 70.27304 -20.138832 -29.844954 32.013344 13.644817 -17.157244 1.7014936 7.1508145 2.8267446 54.94436 -21.203346 -22.102327 -4.741763 55.24322 18.223648 49.44404 -32.356987 83.81781 -18.005175 10.658461 -82.309204 -4.172733 -16.176022 44.65944 32.008766	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:0) is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid.
89683805	-2.7018685 9.961237 -4.7345448 -3.1290503 3.3394227 -2.7862923 -15.729691 2.551637 -5.263283 11.649122 13.1401615 -6.2231936 -0.4955263 16.377445 0.09844984 -2.2390783 11.289 -2.7811239 -17.440613 6.6770773 -15.772171 -0.98284644 3.5365684 -10.368129 -10.2543 -1.6508662 2.5898387 10.011051 1.3445375 -2.7174277 -2.902793 7.1162343 6.483209 13.37011 -0.14504494 7.1118298 15.771175 2.820166 -0.39179945 -3.5108156 -3.048618 0.14177442 -1.921241 -5.6572413 -9.618406 -6.567763 13.4482975 -8.213999 1.2325935 3.930518 9.033982 8.382447 11.412435 1.672565 0.38796785 6.7894607 0.77613443 -7.9665914 -8.113988 -4.2040763 8.536879 -1.7035183 3.6897461 1.6025846 -0.76625943 -2.3821778 4.4699426 2.1585412 1.9383284 5.3285446 -3.5885072 5.9808865 -7.5140905 2.6215057 -6.0834045 1.1729655 -2.67286 5.4332504 14.13961 1.3053727 8.304979 -3.5847473 3.289286 0.5900867 1.3395056 -3.8300514 2.5040867 1.6574028 13.5677185 -2.4220245 -12.6500845 -17.502129 3.8723552 1.3409475 1.597051 4.250945 5.129667 0.959844 -5.1414986 8.177966 1.4256206 -4.0319505 -0.4322734 -2.5893378 -1.817608 4.4715075 -1.8093078 6.524141 3.2301261 10.13539 -12.651501 -4.678004 -6.515369 -9.785674 1.3793764 -7.764916 -3.4096422 4.7056065 1.2755046 7.8879123 10.065025 -9.347579 -11.080985 -5.406948 7.8390784 -8.497986 19.152922 10.354158 -0.90375006 11.636671 8.792231 -5.7954297 -17.9679 7.00158 12.004622 6.606059 -2.9283502 -7.0960464 5.7350736 5.929142 -6.0379806 -1.1811336 4.1918745 15.316712 12.302287 -18.39854 -9.983664 9.488392 -16.233767 4.5677943 8.065406 -11.643334 -13.505658 10.3060465 -4.869071 -5.7619495 5.418408 7.4660015 2.9841797 -9.442565 4.279115 -2.8356907 -11.1585245 -2.2423236 -1.4438757 -4.1758027 16.22756 2.4842649 -2.099055 -5.9444966 -2.3124177 -5.739587 15.113451 -2.52743 12.885992 -11.874569 11.260899 1.4285612 -4.280172 5.637641 14.934602 -0.6703213 0.3672951 -2.872205 12.681495 0.089485765 -10.543321 5.366519 3.1863039 2.1993942 20.784258 0.3484397 -3.2090166 -12.157503 0.018013962 -0.9997761 -0.6353251 -6.0990252 -1.6417948 3.7811437 6.8555603 -6.840075 3.142022 4.9595227 -4.6868057 7.1521444 -7.130071 -5.776907 13.915628 3.4740705 -2.9448576 13.497568 6.4338946 12.944775 11.149918 11.118425 -4.4957933 9.03434 -10.028887 -1.2997135 8.95125 -20.736929 -11.551987 -8.729298 -12.576827 -2.4467702 8.472712 -5.7936077 8.295959 -2.9668183 0.43935758 19.45589 4.467783 -8.225861 -0.9424546 7.929013 -1.1274464 5.058372 7.7465105 -2.4666457 3.424674 -4.391192 -3.677684 4.6475163 0.71215284 2.0715277 10.488696 4.190449 -9.142729 1.9447128 4.8790326 14.66401 17.303192 0.6401335 -14.783038 1.7473689 5.5774364 -10.594335 1.7129029 -7.4941425 -3.8142314 2.6264606 -10.039801 5.628646 -10.058923 -3.3892236 -0.82306063 1.9190536 4.382321 5.7636256 3.9248672 0.74285954 9.061153 8.213636 24.163671 -11.025589 5.176061 3.3792071 -0.3087719 -2.2968788 -13.463989 -4.8935676 -10.42074 9.000822 8.086069 -2.2682123 -1.793813 -10.624662 2.516134 -0.21479571 7.5925455 4.5030656 11.357357 -7.1184344 3.4316 -12.6694355 0.8275555 16.614546 1.0077474 3.2319968	Enasidenib is a 1,3,5-triazine which is substituted by (2-hydroxy-2-methylpropyl)nitrilo, 6-(trifluoromethyl)pyridin-2-yl and [2-(trifluoromethyl)pyridin-4-yl]nitrilo groups at positions 2,4 and 6, respectively. It is an isocitrate dehydrogenase-2 (IDH2) inhibitor which has been approved for the treatment of adults with relapsed or refractory acute myeloid leukaemia (AML). It has a role as an antineoplastic agent and an EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor. It is an aminopyridine, an organofluorine compound, a secondary amino compound, a tertiary alcohol, a member of 1,3,5-triazines and an aromatic amine.
122391278	7.070863 10.057873 2.5450323 -7.394269 -3.2100763 -11.231477 -5.9648237 2.9366963 -10.451389 9.125065 14.795603 -8.62016 5.7789474 5.8402333 3.389161 -6.1480665 5.89857 5.7450705 -15.612317 6.240504 -5.523378 -5.2775025 -3.026976 -11.2665415 -7.5655913 7.4474635 6.9045577 17.213451 -7.361902 -7.7247496 -3.768527 -6.332484 -4.7889924 6.5264482 15.656631 8.961679 -0.0023850054 7.732405 -0.100223616 6.9230437 1.4868608 -8.660069 -0.1537706 -0.44609326 -9.152941 3.6698582 -1.0231726 0.52013934 -3.8012753 1.5161011 8.706161 6.2320857 6.0766788 6.32586 2.2330184 -4.4858274 -2.4139555 1.3801816 2.0184038 -5.8152037 1.0957584 -9.372901 -2.398799 10.853553 3.052041 -1.1358206 3.2381773 0.6897815 7.3075285 -12.584418 8.254506 -0.035685197 -8.299123 1.9574007 -2.3941848 2.6753788 -8.898806 9.545714 2.499409 5.7166247 -5.072353 -1.2359344 1.5805663 11.9705105 2.298925 -2.3712208 -4.1105394 0.21568055 10.230375 -5.7978587 3.9921544 3.4792702 8.098598 -2.3964238 -3.178317 1.665114 -0.9725547 -0.015010841 0.0840345 2.5645146 5.3377132 0.65864 -7.1172266 -3.6134055 -7.0883884 7.273544 -3.5238538 0.28752932 5.511867 9.201384 -8.40546 -1.1397026 -13.73788 -5.5261087 -1.0437999 2.5180404 -8.418562 6.310777 6.846485 11.079389 16.632452 -0.5146982 3.4489417 1.9062485 9.492107 -21.742002 10.866434 13.750654 -6.2920313 9.504557 10.721071 -6.958209 -4.7729945 2.4648223 8.645436 -7.440269 1.9156566 1.2423381 14.237609 4.032345 -4.018071 0.93733084 6.0380554 7.3336935 10.763 -15.877384 -4.496362 8.653597 -6.223833 -1.87134 -1.7598995 -1.727054 -10.820459 2.5742486 0.01197879 0.8070946 -1.3410672 10.946629 15.679376 -1.5641519 -12.797063 9.293168 0.5577868 -6.9405966 8.999228 -0.26146477 3.9958315 11.434413 -4.106988 5.874446 -0.8015868 11.991574 -3.1859283 4.2504325 -3.0978584 3.7426605 16.332026 4.957073 -6.5939503 -6.9945507 4.230735 2.7828517 -9.882023 -1.5866238 6.8619823 4.3423505 -7.6580324 -2.1708968 5.094061 8.071731 5.5413957 14.314038 2.912362 -5.0487804 3.0021913 8.857478 9.545315 3.6003904 7.8463697 1.208332 0.48937896 2.6292288 3.1510608 -0.19013199 6.2135963 -4.7371697 1.1851995 -7.113907 5.4562435 -3.5062668 -2.67694 2.8242013 6.280673 -10.307437 4.5011697 -4.452936 0.36872992 -8.083107 6.9744005 -3.7328093 -2.4947515 9.783618 -4.6705437 5.0098076 -16.537416 3.571621 -9.289136 0.8736608 -4.686228 7.1635056 6.688862 3.1508412 0.5289714 -5.9936285 5.1442494 -3.2802072 9.417366 -6.458782 -9.334036 -10.827676 -2.9925 -1.8151542 1.0173019 -6.068567 0.6235815 6.934526 -4.0954404 -0.9861423 -4.7667685 9.92976 9.867888 3.8784542 -0.87219477 2.6997325 3.9255447 -5.73732 11.29208 -0.6214938 -10.060538 -4.7883177 6.606495 -7.724328 -2.6903229 -3.9496346 3.8239832 4.7103643 11.377172 -2.5972478 9.685453 -3.8743527 -6.650038 -1.7552677 1.87246 3.6343567 0.5151136 13.404269 1.0739518 3.5473135 6.290362 -6.1337276 -9.141195 7.5699487 -6.457611 1.9730184 9.901292 7.3174653 0.49597603 -3.2795012 9.74915 6.624129 7.4679413 3.7025054 5.5059824 -2.1596885 1.5408087 -1.3857481 0.2395299 3.3924117 5.4760737 2.35465	(4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid.
25202402	4.302893 3.6222012 2.6461856 -10.937 3.4440923 -6.033479 -3.043928 9.626019 -8.435725 4.648339 7.0574837 -12.505918 1.4575877 -6.471776 -3.9886634 -6.935475 -4.2625103 8.92552 -11.199044 -2.663815 -8.584262 -4.9757214 0.2029611 -20.78118 -2.4579551 13.544248 0.74320835 11.544327 -8.5789 -6.9772835 0.9553518 -8.132186 -0.27559263 8.297113 8.640868 8.106411 -8.83597 22.412683 -3.8728857 12.579254 -4.194169 -15.437953 -0.13765924 -2.1257498 -14.671234 -0.52549946 -4.996741 4.465075 -1.1727898 8.955331 10.546845 5.663509 8.883698 9.224154 6.9983544 -11.7415085 3.022391 -3.396612 1.7284164 -3.699904 -3.0948575 -16.16664 0.24107873 18.096481 11.06458 0.31021872 -2.6144216 -2.188426 4.647357 -3.8942122 -0.70372736 -4.3962955 -5.767463 9.115451 -3.5699465 0.15826729 0.40901172 7.397335 0.95209503 1.021181 -10.276275 -3.8963711 0.6831819 9.818348 3.201007 0.02262709 4.806707 5.125421 16.160446 -8.421607 4.0403166 12.038543 8.431149 -2.3622715 1.0949761 -2.4255683 1.9572754 -0.639427 8.370004 12.875526 8.330027 7.518087 -7.0873423 -0.49556312 -14.678594 9.035532 3.7863975 2.4928555 6.5679927 13.631242 -6.5146017 11.231449 -11.435732 -2.0026438 2.3537815 -1.8486506 -0.43447578 4.5502176 9.174615 14.553126 18.201641 5.8997235 -11.680191 -1.2534055 4.666634 -21.010113 8.708566 14.706126 3.5257065 7.9129515 17.464922 -12.563766 -4.752073 5.2272363 8.797814 -3.77478 8.824228 4.4551206 19.441795 -2.8480732 -10.7379465 2.5953288 0.88500917 7.6992817 16.172596 -21.800482 -8.223539 16.50328 -11.263397 2.25833 5.3017673 -0.24973273 -8.851364 3.647744 -9.338498 6.102003 8.980745 15.233245 20.998053 0.59452283 -14.2111025 3.6200018 -8.881144 -11.528836 11.722884 1.9519577 7.052337 14.781072 -6.176742 11.630507 5.879978 12.124807 -2.8381944 1.2684928 -3.428317 -1.5606289 19.344063 6.5604496 -18.989624 -20.536995 2.8371544 2.520121 -6.3119946 2.068803 10.816397 6.9112043 -3.5947366 1.2307513 8.331972 15.003749 3.8781786 19.080069 -6.1143394 -0.29484162 -2.9689472 2.4126658 0.054742336 11.37878 8.609716 1.981257 -12.135485 -1.8004857 5.291743 5.629583 2.137358 -13.859171 1.74781 1.0244904 -0.34387603 0.6754104 -7.4367347 -1.7652011 8.677823 -14.732018 1.1932715 -3.1984725 -12.54371 -3.0641932 12.593766 -5.488318 -5.210132 8.288361 -8.175643 6.7149596 -27.853931 3.0649023 -6.5147324 -0.5195331 -11.043301 11.966237 -1.6288692 2.5867271 -9.626 -6.3143272 0.6914425 1.0004514 17.448587 0.8870032 -5.043619 3.753005 -1.068163 -6.1385765 4.83122 -3.8401213 4.898589 5.6631913 5.2692347 -3.6095746 -6.2459145 11.114566 9.016317 -2.5044708 -2.6206396 3.5959628 1.5478865 -4.086209 8.688154 -12.04593 -11.130228 -7.803864 2.180264 -8.76723 -0.054206103 -6.76644 8.090025 -0.42282444 -0.008470296 -12.070607 11.666422 -4.415878 -9.543566 -5.992106 3.5854833 4.971787 -0.8076778 16.163815 -6.084221 -6.8739676 10.382042 -7.702159 -8.437359 -2.9742339 -5.3278136 -5.86053 12.658508 6.2467923 3.0036182 -0.2700441 9.104311 8.625427 13.627793 4.576035 7.743985 1.1129394 5.183045 -10.825028 9.8661785 -1.1798705 7.614089 8.251473	Dotriacontanoate is an ultra-long-chain fatty acid anion that is the conjugate base of dotriacontanoic acid (lacceroic acid), obtained by deprotonation of the carboxy group. It is a straight-chain saturated fatty acid anion and an ultra-long-chain fatty acid anion. It derives from a 3-oxodotriacontanoyl-CoA(4-). It is a conjugate base of a dotriacontanoic acid.
132282135	1.9643754 3.1396139 1.7114458 -4.0083494 -0.040001538 -7.2630997 -1.3072598 2.9155066 1.3975333 3.2985876 1.8329545 -3.8143017 -3.088436 1.4641697 -0.10939701 -1.5816641 1.7991116 0.14574465 -11.695095 3.2604313 -5.643397 -8.337617 -4.1823306 -7.761498 -4.510864 4.8294406 0.9426152 7.2137384 -1.8587844 -4.4677706 0.08375409 -3.7225492 0.70831287 5.6740394 9.088998 2.5826132 -3.5663908 10.509958 -2.2476122 3.8021424 -5.9877977 -3.084228 1.2093846 -0.10777587 -4.983817 -0.35198018 -0.9030863 1.9070237 -0.39870343 8.476187 5.6995254 -0.85183644 6.1844926 2.1388268 6.5669875 -2.0052154 0.15140769 1.8683937 -0.8813139 -0.9127568 0.26292312 -6.1142144 0.053692177 8.104835 1.1440301 -1.1800526 1.0518948 0.7126237 2.2740529 -4.570493 0.33837894 1.6881123 -6.2859697 3.9623103 -1.2511997 -2.32229 -5.9769883 6.1033688 0.2379865 2.2933486 -7.435163 -4.593978 -0.6131248 3.347684 3.0144403 -1.981893 3.126272 2.3109279 7.2939224 -3.7393935 -0.03342378 3.835712 2.3756075 0.039562654 -1.5655807 -1.3005893 2.9165273 -0.7130949 2.6884124 1.1205034 5.579199 0.86670595 -5.649929 -1.8355165 -0.8029641 4.5796523 -0.73901314 -1.4193884 1.4655124 6.8288546 -5.3344793 3.5015101 -2.0227566 -0.38640004 6.121863 -3.7215068 -0.5686688 2.4284003 5.8855023 5.801458 8.277957 1.9384884 -7.16316 -2.2277455 3.0685797 -13.572275 8.153743 6.4142647 -3.9057934 4.7490873 5.191452 -3.1011155 -7.1648183 6.6812425 9.237754 1.2619646 4.656254 0.863574 10.762399 4.5374417 -5.45007 0.7217901 0.009607948 4.2773676 10.836858 -8.404405 -5.2107754 11.010902 -7.4459257 1.9196042 4.2664456 2.1798182 -5.962269 0.8440774 -3.2868123 3.5599487 9.322085 7.7195535 12.0273485 -2.3678916 -11.89766 1.4172904 -5.511176 -3.8242905 3.8709075 -1.3453677 10.441156 7.8311086 -6.379059 3.4547815 4.7601986 7.2757273 1.0571556 -0.21002018 -1.7114838 -1.0346243 10.264126 6.455871 -5.762835 -6.4608054 -0.7673764 1.1923965 -6.144254 1.3935871 3.8365922 0.6937604 -1.3760623 -1.7627753 2.734467 4.573046 4.7010417 8.897622 -0.54582053 0.63594925 -1.1793089 3.0957277 1.0967066 4.1719775 3.3360894 1.508935 -4.2183404 -0.36011505 4.399056 7.2899237 2.4412315 -4.1578307 -0.41161418 0.33581856 -0.63067394 3.2378292 -1.0167755 -1.8182718 -1.2979941 -6.31601 -0.37251425 2.0858335 -3.8310485 -1.9138077 3.7344062 -2.710189 -1.6545626 1.9138438 -3.1552794 4.9569893 -10.163385 -2.4500556 -4.786865 1.1364641 -1.9704242 3.1770759 0.37832215 1.3176413 -1.9379628 -1.7722538 -0.58633864 0.86911446 9.841715 -0.08294828 -5.363458 -1.839845 -0.6287501 -1.9791703 0.1618772 -1.1503817 4.87377 1.3600398 2.0339706 -1.5808063 -2.2311008 0.9294411 5.2247887 0.6878128 -2.476954 2.988711 2.2452805 1.5048695 4.3689027 -8.391341 -4.792427 -1.5001645 -2.0641377 -4.328836 0.07295303 -2.3409457 2.9264703 -1.2939365 1.8748622 -2.9773276 6.488871 -1.9916278 -3.364995 -0.6938574 3.2320817 1.3084074 5.36461 8.095551 -1.3078977 -5.0689387 2.778091 -0.669623 -2.7069168 -2.5881093 -0.5242557 -2.0532732 5.876331 -2.59914 -1.6119528 -2.2880845 7.000668 2.8129 5.3280425 -1.1670773 9.000642 -0.8380267 2.1101727 -8.82699 1.9278893 -1.3818629 4.7571874 4.475237	Oscr#16(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#16, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#16.
56834170	1.193614 16.516523 -5.4927588 -9.308908 -0.99488145 -17.660212 -13.578394 7.185741 -11.283394 7.3428764 14.020318 -13.544944 3.0309224 13.421814 7.490308 -5.842436 8.735131 3.161094 -20.834917 9.59481 -8.909834 -7.8057237 -1.6000254 -14.870895 -2.5479867 0.7314627 4.0567465 20.025217 -5.8224435 -10.265996 -3.7829611 -5.3712606 5.0721374 8.22684 6.340295 10.530847 6.6785913 6.8887386 -2.0107758 3.2568903 -5.3725076 1.3884113 4.4792504 -9.19021 -8.204827 -4.548381 11.322502 -6.151845 -2.482246 6.1456523 14.44196 3.394836 6.0734987 8.01524 -4.3587885 -1.4238017 -7.646107 -7.000177 -5.408106 -3.325931 -1.4705206 -5.2413955 -1.3347571 9.23131 -0.85707784 4.6489453 0.45766342 3.0006785 0.81734437 0.6032927 4.4014363 5.792387 -6.6458907 2.3259344 -3.6511447 -5.5569935 -11.627883 16.913805 11.301287 14.3085575 0.7146071 -7.6269126 2.6765954 3.922093 -3.399015 -5.902292 -1.6277684 -7.3814135 17.230751 -5.2859216 -0.080755696 -10.2639885 2.5968199 1.476259 0.67588997 3.4669676 -1.4332367 -0.359609 -12.4757 0.3005154 0.438357 -9.129027 -12.953975 -7.5038853 3.1882064 6.0204415 -2.9055803 -5.8908405 5.416531 0.24079731 -6.2487073 -7.0394626 -12.752207 -6.933732 9.683462 -7.798724 3.0769985 4.1330004 3.2751467 16.518568 8.876388 0.41655916 -8.922948 -2.7578914 16.602163 -18.074709 10.8907385 13.339238 -4.9365883 2.2722468 12.398377 -1.1814742 -15.124659 1.5005819 15.0547 4.593515 -3.8004735 -10.025506 8.859313 10.128054 -5.2720523 1.577867 1.1157475 12.877033 20.321098 -18.45992 -6.051101 4.6813936 -13.688351 2.8951988 15.865341 -11.813671 -29.211279 7.641846 -3.463352 -0.3079413 7.5947585 4.4274626 6.701318 -14.718474 -9.258374 4.382834 -3.4288538 -9.150816 11.076748 -3.6346958 21.06903 11.148977 -6.730865 -6.837344 -3.4128542 4.4971805 10.103918 -1.007777 1.119076 -4.9405384 14.216585 1.6385593 -14.253133 -3.6119251 14.026371 -3.4935718 -17.79549 -3.4007416 9.582478 2.5531986 -14.894056 3.057204 -0.86484385 4.2938247 12.479865 4.4007206 0.6088827 -5.791088 -9.835478 -0.36485392 13.571817 1.0955255 2.198859 -0.4474678 1.0020213 -15.410048 5.005112 8.901938 3.2089627 -2.4985228 2.529498 -7.337947 14.468663 3.45359 -1.4875917 14.424084 4.407663 -6.3085527 10.1455965 -1.2830757 -4.975152 0.24222952 3.6905262 -7.674135 3.2806082 -9.679268 -12.488054 0.603376 -18.339045 1.7073629 7.0830784 -0.093946494 -0.8561088 -0.9387314 7.933707 14.771953 4.364525 -3.7075682 -3.839695 -3.9160516 -2.7640235 -1.5985566 -2.6223812 -7.5928116 -3.5423858 -11.359946 -7.961613 -1.6451855 2.8520093 -3.1712914 1.1841516 -1.6586565 -9.864134 5.5865345 7.044484 13.216088 3.790894 0.21019818 -5.135006 -3.84516 13.940419 -9.352757 -3.040741 -10.481784 -0.5889097 -11.611224 -10.863799 1.7407295 -10.552483 2.0655973 2.7243552 -0.5971739 4.5146713 5.2635074 2.600812 -5.0087256 4.86287 17.290113 14.677942 0.94209296 6.619276 10.784389 1.4874563 -4.630199 -21.724878 -8.355945 -8.618192 12.63956 11.626104 -5.789596 5.7744436 -2.4426036 14.961839 3.9252257 5.4291472 3.4043803 13.782586 -3.595485 2.5081623 -12.274925 6.5962596 -0.82445544 5.322074 10.624347	(+-)-chartaceone F is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and 6-carboxy-1-phenylhex-1-en-3-yl groups at positions 6 and 8 respectively. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone.
519361	5.961366 4.5351896 -1.926633 -1.8647459 -3.62651 0.8546109 -4.9900455 -0.29775572 -1.8802105 7.1376953 3.8137197 -2.9391248 0.2822583 8.398466 0.29521477 1.3174769 9.245856 -1.9259303 -2.3226337 3.0382283 -3.0642319 -4.100502 -7.89365 -1.161614 -5.603897 0.20064653 0.85848546 9.998048 0.8976403 -1.6795949 1.0730566 1.5734869 -2.3053432 1.9600393 7.110882 -2.716634 -0.386672 2.8618095 -2.0816948 -0.77867454 -3.1558895 0.6091763 8.958925 -0.07490492 0.21810678 -2.6017811 0.8674736 -2.724975 -2.189774 1.6970074 4.4773436 -3.750285 1.7307061 0.35919476 1.6504278 5.142825 0.09904213 4.898813 -0.5018774 0.70682484 3.6787775 -3.1002564 -2.9656024 8.347697 -0.5654369 0.43542397 0.621944 0.9104988 3.0962584 -1.5945873 -1.0026749 2.3736162 -3.1192675 -2.1462104 3.044062 -2.7980783 -2.133133 6.60445 3.7118754 2.4796627 -4.9680276 -1.051011 -0.030308753 5.555959 2.664852 -4.1394057 2.3141482 -4.2328706 9.267341 -2.6007915 1.8255302 1.109271 -2.6896799 3.4047747 -3.216598 2.293499 -1.1581584 -1.0896521 -2.563443 -1.2259654 3.0983586 -6.7230444 -5.3552155 -0.2520349 2.536605 3.0132182 -5.706905 -4.695216 -1.8863504 5.2229443 -3.041415 1.050236 1.7426409 1.829253 2.6524074 -4.493011 -0.5789999 -2.285271 4.71378 4.125046 -0.15908274 2.3272555 -1.5664631 -2.05286 4.14835 -5.83855 4.634076 0.09853873 -1.1392801 4.312377 1.2621887 0.8546433 -8.90129 2.7175677 5.603233 1.5179508 2.2414005 2.557212 5.8596687 4.167819 -3.5760841 -1.0340097 0.9612895 4.9272704 -0.42114595 -3.8971405 -2.6653235 3.5419414 -4.0063877 1.0932996 -5.13612 0.009441195 -4.1496677 2.7868617 4.57277 -3.1507733 2.0039258 4.629047 3.3665867 -2.2311122 -2.9783394 1.6617646 -3.7942326 -3.7804298 -7.895381 -0.69386894 2.9182925 2.1536434 -1.6275415 -1.2955514 -2.5365815 1.0657121 -0.29098985 0.47075135 -1.2775165 -2.2288785 -0.5917197 4.0759263 0.019727513 2.7063637 0.5509313 3.1453793 -2.205783 -0.3004389 4.8885946 -1.5192003 -4.7821836 -0.044257298 1.2923739 1.3557552 5.156791 4.013668 3.220069 -4.265304 -0.81835747 0.98547655 4.4784513 -0.70544493 2.2970362 3.5643435 1.9915524 -0.20406303 3.734228 4.3741646 1.3003844 0.88074696 2.8025594 -1.2678804 0.7570168 3.9724581 1.3241746 0.09531763 -3.4343345 -3.5364451 2.2650223 0.87079227 0.46813643 -4.909986 0.9728041 2.0844395 3.7644427 0.14631212 -2.2425535 -0.042288065 -2.030548 -3.4068973 -2.2500181 0.5234995 -1.0390567 3.5797286 -1.6591114 -2.0343761 4.448259 -3.0554404 2.8737342 4.118263 1.406423 -0.10847377 -0.010264272 -6.151963 -2.2376678 -1.026998 -2.5806313 -0.5299624 -4.8832383 -1.2992306 0.16598156 3.0276074 -1.4118019 -2.6752126 1.2584008 2.3537455 0.14405867 0.802162 1.2217999 4.587249 3.8628652 -4.137871 1.4544741 -0.81271887 -5.295157 1.4207364 -3.8349595 -2.598746 -6.1667433 -2.3455763 1.0788199 -1.3006244 3.68604 -0.0002949834 -3.3306482 0.4832996 -1.8293473 4.961857 2.2871351 -4.579952 -1.8569342 0.75113434 -2.3256252 -4.8021913 -9.245467 -2.6740787 -2.6813397 0.13118233 -1.8438766 -6.38429 -6.9383087 -1.8281269 4.600256 2.0895715 1.3074154 -0.9831369 6.7615886 3.811134 -2.7515883 -7.2660804 1.4929814 -2.1271052 -0.5540359 4.908924	(5xi,7xi,10xi)-eudesma-4(14),11-diene is a selinene that is decahydronaphthalene substituted by a isopropenyl group at position 7, a methyl group at position 4a and a methylidene group at position 1. It has a role as a plant metabolite.
97627	-0.2762527 7.4369993 0.18649682 -2.024834 2.341363 -12.8948765 -5.369026 4.9217386 6.2565756 4.199584 2.6701844 -8.630233 -4.148752 7.64317 3.9644847 -0.9438591 2.1068487 -2.4850473 -14.6165085 4.766432 -6.4990797 -5.0291047 -9.339105 -3.5395176 -4.9524956 0.66518 -2.3394594 4.28052 0.91722435 -5.7323503 2.4599597 2.4416914 3.186325 3.5533962 9.0097275 0.5840123 0.30179542 5.1716375 4.467561 -2.2337222 -5.7884283 1.568268 -1.7455009 -1.0475886 -4.3930326 -0.7497824 1.438104 1.4214605 0.17061488 6.491868 5.414577 -1.9046673 3.9450552 3.6573727 5.4013305 -0.5751021 -1.2898035 -1.139003 -2.8959224 -3.9780643 0.4201169 -3.28891 2.6760623 1.5086958 -5.7306776 0.14904131 1.3423609 2.6415646 -0.45636952 1.9116708 0.46956512 0.67569864 -6.351149 -0.01799681 -1.9873743 -0.67775977 -7.1696897 6.4161587 2.7978392 4.01161 -2.1321375 -4.626138 1.1841974 5.69681 0.9175819 -0.32170722 4.8399734 1.6134384 3.76478 -5.7001657 -1.742326 -3.7434778 0.4045434 -0.26654568 -1.8111378 -1.54002 2.437149 0.36215675 -1.543167 -2.1010928 1.0869455 -1.2016587 -6.8458567 1.0501373 5.05217 -0.3018561 2.0298672 -0.13015392 0.6897148 5.000319 -4.9283442 0.5340697 -1.3045259 -3.7492547 8.632583 -4.073453 0.83504647 3.5279615 9.080253 5.9650965 7.0711846 -1.5603358 -10.618502 -1.3762965 6.5466304 -6.6744328 13.652511 4.380191 -4.157203 5.6087494 1.4260218 2.3203473 -7.459513 8.263198 14.086227 2.647292 2.0332212 -2.1246753 10.265239 8.536099 0.5375303 -2.671331 4.360827 5.5718756 10.567542 -5.405336 -4.4907026 9.955871 -10.13141 0.823642 7.681036 -0.9244995 -10.313918 0.3718165 -1.8160851 1.4540683 10.169784 5.097747 8.062363 -4.9282656 -4.559772 -1.0524793 -8.118502 -3.1470015 1.6624734 -6.7535233 17.427267 4.5176697 -2.718271 -2.1584082 1.9703442 -1.3386556 8.077307 -4.2442217 2.6990461 -0.91046256 3.607404 0.30084705 1.5297797 2.2933948 -1.4699414 -0.91929233 -1.9637403 -3.9626157 6.9435987 -2.2854066 -1.7847573 -2.7190297 -0.58037436 -3.6157079 10.781562 -0.70443696 0.058890074 0.07973772 -3.364008 1.5653915 -1.7994515 -3.5045593 0.33350998 -1.8632143 2.1588836 -2.877757 4.1283245 7.3775353 1.2135345 1.9606869 2.093995 -4.6126566 5.357359 4.867374 1.6399733 3.7928455 -0.18323016 6.277815 1.073276 7.3332863 1.973654 3.5561788 0.2478539 -2.9334128 -0.07030615 -12.116401 -4.5025997 1.9593863 -4.612964 -5.6775193 -0.9965612 -3.0706666 3.1361995 -3.73591 -1.065192 4.8866215 -0.08146265 -0.05978173 -1.0428913 2.1495218 5.5526395 0.11652847 -1.4247892 -2.5488365 -0.046878368 -5.5609097 -5.1270933 0.87636775 3.016454 -0.6492014 1.85659 -3.1910615 -2.2152872 -3.7738206 5.12345 4.135008 1.9583178 0.83679974 1.2601402 5.957015 0.05729769 -10.260149 -2.6855521 -2.062803 -4.299719 -2.5326538 -0.20070827 3.9797997 -1.6127932 -1.796598 1.5684919 2.5249972 0.8165313 1.3720772 0.46561778 3.2421315 3.89513 1.541019 10.558069 0.9157006 2.6062386 -2.5647862 -1.2096428 2.3909492 0.48827344 -3.2537687 1.8359514 -0.22313881 2.9003806 -6.682148 -1.7808954 -4.1326504 2.8730998 -2.827018 4.4130354 -1.5126641 6.852429 -3.504927 -0.023499146 -6.813089 -0.52254856 -0.13565531 0.50967175 0.97219247	9-riburonosyladenine is a purine nucleoside having adenine as the nucleobase and a carboxy group at C-5'. It derives from an adenine. It is a conjugate acid of an adenin-9-yl riburonosate(1-).
91851614	-4.0043073 12.195683 7.2292504 -0.3925404 1.4964621 -33.334946 3.6020255 -0.9692475 20.393307 6.867206 -1.406862 -8.841908 -15.719457 11.342968 8.311122 -4.320653 8.639282 -14.037353 -39.7076 18.54497 -9.135815 -24.738554 -18.277288 -8.545071 -15.370798 4.1913605 4.086576 9.582642 2.8106005 -9.859629 3.5287123 -2.5468647 5.5836678 14.54561 28.183552 0.16569191 -8.219082 16.484411 4.2571235 0.19272006 -18.883762 6.254114 -3.0817797 2.3156273 -5.1494956 0.66887003 -1.2780854 11.367452 -1.8431755 34.53896 11.641668 -4.8636384 16.275656 1.8403404 25.090014 0.55220866 -6.4158835 15.618755 -5.8238783 -3.501787 7.21553 -12.363974 1.5081403 8.991785 -9.857685 -0.49178588 6.7793946 6.9181437 -2.0580447 -13.161786 1.7238795 7.913765 -15.568879 7.5381274 0.86560977 -10.463909 -27.064943 18.849993 -2.2986486 3.5168002 -14.327035 -12.373022 -8.626338 4.4093127 8.468044 -3.1325028 15.591578 4.5446424 12.650048 -6.016233 -1.7344952 -1.104232 -0.47042868 5.224839 -2.2789562 -8.23844 14.61741 5.267586 -0.109085664 -5.9972014 15.350057 -0.91434 -22.73465 -0.8226459 15.41286 6.9837313 -1.0752838 3.341272 3.3818188 7.3521037 -11.817349 10.185356 7.2389917 -3.967316 24.072903 -15.814263 -7.4309216 8.179551 17.24084 13.054752 15.805408 5.0925713 -19.670732 -6.263099 9.929688 -31.994385 25.748018 13.2120495 -20.539707 13.512578 -0.3416639 7.1604714 -19.312359 25.930523 35.460476 7.5900784 9.295333 -5.361542 25.00402 22.256227 -13.427572 0.37917978 6.7462406 6.8210583 36.642105 -11.887373 -13.338322 26.284746 -20.804384 3.93625 15.585714 6.545525 -15.965047 6.277833 -0.34734818 10.385311 30.056015 16.285023 32.137222 -7.3597293 -29.790224 1.9495746 -13.998016 -1.3542376 9.829529 -4.34073 46.513493 12.207126 -16.872383 -0.06731536 13.176057 18.213676 13.768881 -4.5009317 -4.9816666 1.8575152 21.28892 20.135754 -4.8487477 -2.1783526 -17.784409 3.7183287 -16.58682 0.13446687 2.2608116 -6.2372417 5.944037 -14.137702 5.041511 -2.2400198 11.327496 8.802854 3.8871963 10.980237 1.3503429 12.918426 2.6721854 2.0274255 3.386644 3.4948325 1.4293404 -2.4720879 8.995599 21.482235 8.8438425 -1.9282007 -4.3158402 0.72761726 -0.7078893 13.42496 3.9183807 -3.895023 -12.995001 -6.407971 -8.851496 13.8541155 -3.9555786 0.69124633 8.570853 -10.949718 -3.8437207 -2.260801 -0.9534901 15.848882 -6.404111 -16.269464 -16.109718 4.4049993 7.992795 7.0959096 0.715085 3.9104047 4.840613 3.2625582 -4.4427266 1.9822401 18.664433 -1.0281011 -22.44635 -10.152631 -6.126511 -3.356395 -1.6320062 -3.2826707 14.391553 4.226283 2.285937 -11.949669 -4.068539 -3.2942264 5.4595156 5.7170396 -10.738037 9.4593115 11.564502 14.586371 -0.13824466 -24.51806 -11.480806 6.1133533 -12.167945 -10.376423 4.536203 -1.3710662 3.2793791 -7.0912056 12.286705 8.316427 15.589455 -2.9056768 1.4303282 1.7796911 1.7566926 1.2512364 25.20166 24.307596 -2.044421 -11.382195 12.119731 10.681222 1.6220486 -5.4121127 3.2299714 -0.23418255 16.32118 -14.749777 -9.708708 -7.207849 19.894567 6.1102023 7.4465017 -9.653737 29.012646 -2.1162865 7.6077642 -23.950773 -3.7496371 -6.278598 13.628396 6.7170773	Alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-alpha-D-GlcpNAc-(1->6)-alpha-D-Manp is an amino tetrasaccharide consisting of alpha-D-mannopyranosyl, beta-D-mannopyranosyl, 2-acetamido-alpha-D-glucopyranosyl and alpha-D-mannopyranosyl residues joined in sequence by (1->2), (1->3) and (1->6) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.
42626460	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Scandium-45 atom is the stable isotope of scandium with relative atomic mass 44.955910, 100 atom percent natural abundance and nuclear spin 7/2.
12315252	2.4036462 0.57752615 -0.92501074 -3.0176578 -2.630371 -1.4785222 -1.6841834 2.100735 1.3296032 5.583323 3.9521418 -3.363259 0.6360939 3.6935081 2.032004 -1.3843993 6.25768 -1.2066228 -7.398069 -0.56392753 -0.15187228 -6.4227 -3.949698 -1.2405678 -4.063478 0.12713388 1.405343 8.93039 -1.3580891 -4.585019 0.3250115 0.84588766 -1.0026691 2.5258603 5.9887066 0.664119 -0.92046833 3.8736136 -2.2412486 -1.7163093 -0.47824144 0.6805406 4.1301355 -3.782338 -2.378709 -0.1246185 0.43467647 -0.46536887 0.08298922 3.992482 3.088861 -4.845913 4.6507726 0.6241007 2.6161034 2.8178055 -1.7196295 1.9187421 -1.5007386 -1.8874891 5.296982 -3.2018301 -0.90968156 8.173078 -3.657419 -1.5207648 2.6562116 2.1655738 2.077851 -1.7454736 -1.988626 1.4014564 -6.776644 1.6239843 1.5696926 -1.0843016 -2.2896655 2.7184258 2.3064952 0.89159983 -2.919602 0.3403291 -1.4195768 4.7517767 0.51727515 -2.9279695 2.4234788 -2.4807615 4.5755186 -2.2436912 1.9171295 1.0031016 1.3055875 0.29535052 -1.1475812 2.0166028 1.5048348 0.76080394 -0.6720248 -2.686907 1.5288751 -4.4447446 -4.213799 -0.4199263 1.9751402 3.9675527 -2.7644033 -4.781013 -1.5767982 4.9817305 -5.1241565 2.3676383 0.10224746 -1.6967585 2.9096928 -3.3324702 -0.3223731 0.3805796 2.8886156 6.0656385 3.0914276 1.4573736 1.0278685 0.3317299 3.367381 -8.400501 5.9123697 2.7782035 -2.46032 5.901366 2.3194075 0.056392163 -4.974926 3.1340437 4.9183064 0.30417126 1.9353955 3.181843 7.5199766 5.945173 -4.1290817 -0.173082 -0.47928262 2.0683715 1.7918578 -6.964673 -3.8218656 2.979492 -5.92809 0.16330081 -2.5874422 -0.84459347 -6.053092 1.0595227 2.6255798 -1.3057579 3.7252743 4.6409645 6.061456 -3.24738 -6.1242085 1.1701505 -3.0306444 -3.9042406 -4.990742 0.2922582 4.267005 4.57883 -6.137287 -0.96506304 1.8404348 4.898068 -0.40850848 1.9488835 -2.7616026 -2.4447808 3.1421244 6.370081 -2.0376508 -0.26872408 -1.4868633 2.1585546 -4.8227253 -0.35263902 3.468504 1.0134723 -3.769322 0.22837141 1.5352539 1.310433 3.5089045 5.3765044 1.2917036 -3.030786 3.4798543 1.0900435 4.148924 0.38501808 1.9704556 3.1842678 1.4335454 1.1017679 3.071146 4.3342714 0.94029415 0.84094995 2.6287868 -1.4668403 1.4603758 2.3956442 -1.6794231 0.8269729 -2.5657926 -6.212406 1.6760868 0.78018385 2.0823553 -1.3744891 0.6438804 0.3767261 1.6868881 -1.1218451 -3.1257427 1.2924207 -2.4786103 -1.2175459 -2.6224468 1.1409361 1.0833334 3.1713648 1.3910074 0.84604985 -0.3542365 -2.3441496 0.7680614 2.0636086 3.1378484 -1.1426185 -2.3313236 -5.9418106 -1.409709 2.4623744 -1.3573654 0.681723 -2.9419222 -0.3971888 -1.0283049 2.2386942 -1.6030778 -1.2453828 1.484836 0.4463721 -2.2171576 0.42649084 0.8001163 2.4474359 3.1582313 -2.6192524 0.045781672 0.3432674 -2.8636863 -1.9123219 -2.7216492 0.57974005 -1.576638 -0.1554829 0.5987146 -0.4096708 2.6920238 -1.8483915 -1.4108549 -1.5550572 -0.580862 3.581827 3.4281707 0.6433146 -1.0720959 1.26216 -0.3453986 -2.3356342 -5.7218575 0.92043513 -0.18958929 0.035295427 0.8638823 -3.3223228 -5.153395 -0.086376116 7.1175413 3.0206134 3.1836972 -0.8075014 7.0539665 1.876713 -2.767748 -6.109008 2.2827425 0.4390175 1.698279 2.3408713	(+)-alpha-santalene is a sesquiterpene consisting of a tricyclo[2.2.1.0(2,6)]heptane skeleton substituted by methyl groups at positions 1 and 7 and by a 4-methylpent-3-en-1-yl group at position 7 (the 1S,2R,4S,6R,7R diastereoisomer). It is a sesquiterpene and a bridged compound.
9947823	6.41511 5.33746 0.30661607 -6.451123 -5.6454177 -3.0135877 -7.667941 0.48110008 -5.1474853 7.2700076 13.620634 -6.5403585 6.005676 9.266632 4.537337 -4.9921823 8.676383 -0.52261734 -9.346247 2.523305 -0.21723698 -6.1960006 -4.3962345 -5.4930305 -7.067405 0.772639 5.7416873 15.52334 -2.5860014 -7.8075705 -0.2773776 1.2317516 -1.8935894 3.6853573 12.095833 3.5502102 3.026903 0.607506 0.79971355 0.0167754 0.89712834 0.043318495 5.3682747 -4.9816623 -0.49039626 2.9864864 0.51452094 -2.323962 -0.08482851 -0.47757143 6.7152925 -1.5013722 0.2225739 2.4653275 -0.18341948 2.3075016 -2.9511995 3.0749123 0.39840105 -2.3058765 4.5554986 -1.5642427 -2.6285558 7.4334083 -2.1299927 1.8432678 1.8193916 2.098205 3.4618294 -6.1623836 4.846489 0.032556728 -8.709772 -2.5145273 -1.5153606 -2.4920025 -5.982815 8.658857 5.766164 4.172205 -3.465524 -0.927042 -0.77835584 8.102236 1.1701936 -1.7999433 -4.036832 -5.6921763 9.253358 -3.8625045 0.7564098 -0.90445656 3.852718 2.12271 -0.6819818 3.192967 0.4120864 0.92466044 -4.085638 0.42090815 4.1111083 -8.138117 -5.2719417 -0.56456256 -0.53162265 4.928865 -2.7337303 -3.4481635 1.7369351 2.9255893 -3.0506094 3.513521 -7.062358 -7.2534823 2.773412 -5.2581763 -3.6585803 3.7072115 3.87435 9.987223 5.2009115 -0.0140720345 6.3869834 0.19764757 5.714443 -11.260022 7.5532546 3.571458 -1.8999102 6.726759 1.0408083 -1.0746195 -10.062334 3.0606525 6.5801535 0.41759104 0.41836742 -0.2283838 12.063569 9.114667 -2.6742678 0.74523205 0.6183815 4.3077054 3.8911164 -14.626748 -6.981198 5.529226 -4.0230327 -2.631251 -6.034107 -1.3191832 -9.052455 4.320999 5.309385 -4.774157 -1.1147766 6.3953404 8.692248 -5.709153 -5.4314246 5.519908 -1.2711957 -4.7632923 0.23007187 1.8266973 3.122116 8.114293 -3.9691439 -0.8150808 0.32219508 9.205087 -0.9505323 3.8318892 -4.846812 -0.20704758 3.3275042 5.434531 -1.9310026 0.40829778 0.7308092 -0.3172681 -8.291836 -1.5111964 1.2073808 -0.99900866 -7.206463 2.2582555 -2.8093486 0.33731022 4.648425 6.5873404 4.829328 -3.937063 5.1956425 3.7984293 7.9507337 -4.949606 4.3561506 4.038642 5.112992 2.1579509 1.8729129 4.312767 -1.4419916 -0.6226857 3.715014 -5.409497 4.473596 -0.9457403 -0.94665897 3.134127 2.8273122 -3.1726904 4.726826 -2.4489226 2.5238147 -3.8769047 1.4484583 1.738468 3.757856 2.9190772 -6.2401066 0.69962907 -4.0601573 1.7823491 -0.23631747 0.56363535 1.3527071 3.643058 0.17611408 3.2628667 2.0099142 -4.870237 1.2115145 -2.6914177 -1.3776034 -4.3373346 -4.0417614 -8.625228 -3.9408824 -0.08834094 -2.68192 -2.083012 -3.036256 4.0300546 -1.5600337 3.1775844 -3.6888988 2.935152 1.474194 3.2496932 0.89474434 0.10095738 0.47505543 -1.4095225 4.8871293 -1.2525213 -1.0546594 -4.4950304 -3.1986842 -3.2711582 -6.762379 -0.5118637 -5.3405166 3.7068925 5.792645 2.0040824 4.1295505 -1.1621606 -1.973408 -3.015944 0.2372734 6.102922 -2.397271 1.7146744 -0.398993 5.489293 1.1674302 -2.627433 -10.780862 6.633828 -3.36507 0.3220613 1.538433 -0.24643177 -3.2576196 1.1191701 5.8939652 6.8573647 2.8565505 2.4816113 3.6082785 2.5907235 -2.7774472 -5.9103947 0.21310231 2.0365505 1.5272758 3.5368836	9-cis-retinol is a retinol in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration.
3080578	5.807049 7.150637 -1.514027 -4.7900553 -5.668185 -11.167721 -4.1240077 1.6096727 2.1399848 8.985655 6.08908 -10.891033 -3.1016777 10.452147 1.1720622 2.0736606 9.212038 -4.7830386 -15.083879 7.633873 -9.963173 -12.560426 -8.846616 -4.721597 -11.360556 4.4699807 4.117752 16.500269 -1.3669162 -8.94832 1.5616736 0.9319262 -2.1957781 10.197945 14.862317 1.3183953 -3.7814615 6.5476913 -7.37283 2.0915692 -8.544714 0.5040717 8.64854 -1.1015943 -5.575389 -2.2551346 2.9049535 1.558002 -1.9126095 10.374638 7.311491 -4.2134533 7.262752 -1.479852 6.5460453 5.4477606 0.976846 8.359325 -1.8548901 -2.3866227 6.697564 -10.670714 -0.1519122 14.968696 -6.164338 -2.856055 5.256548 7.1550283 1.288747 -6.1503043 -4.7068667 6.629996 -10.22092 1.3522561 2.497622 -6.3080854 -7.233663 9.394966 3.7238803 5.6043386 -6.0741806 -2.6580443 -1.6529869 10.219109 3.3820019 -10.816861 7.1675973 -2.9008584 15.1982565 -4.473964 4.178759 -2.7896833 -2.7141507 2.678451 -3.188359 6.9907656 0.33107173 1.937125 -5.6367807 -3.4332435 3.9814193 -6.846422 -11.200822 -1.2759024 8.275193 4.0655937 -11.356567 -3.9936614 -6.890055 9.528423 -10.585282 0.29853252 5.2998543 -1.0507864 8.634589 -8.707922 -1.3383446 3.0801845 8.524563 9.757579 5.250618 4.223569 -7.78392 -1.929939 6.4507675 -13.195286 13.80641 8.286912 -9.278833 7.5298758 6.0506644 3.8717551 -12.43106 4.9556 11.789903 0.39560765 5.5566545 3.7750993 13.042677 7.5610986 -8.3901415 1.3586833 1.4707873 5.454328 6.1480527 -6.730763 -8.756792 7.966194 -7.1126876 1.2187892 -1.5432074 -2.066783 -10.895653 3.3591778 5.2686596 -2.5199997 10.708353 7.046311 10.0984745 -4.278818 -11.647057 1.1739624 -7.205609 -5.975794 -12.051245 -2.8616788 14.893525 4.6937037 -8.63899 -3.0733309 -1.3444816 8.020231 2.3437233 2.7189078 -4.689005 -3.6327949 5.9399133 14.524261 -5.224817 -1.9095423 -3.0152216 4.951726 -9.686083 2.3544843 5.988581 1.0341203 -0.43962505 -3.1210217 5.78734 5.936603 9.161459 9.947731 4.9027214 -8.038343 3.656702 4.7906504 6.9498587 2.7999883 3.3473125 4.5452056 4.0047293 3.4666104 7.331614 8.773794 5.939476 3.3290753 3.5007765 -1.1710157 4.014384 6.9734664 3.5696645 -2.5222502 -8.0418625 -5.6214237 -0.011579722 5.623946 0.228867 -3.0208488 1.4043379 -2.907018 2.36368 -7.2143407 -3.9162388 3.3768067 -3.6514297 -8.553852 -8.725102 3.1935403 -1.7568837 8.4873 3.0187297 0.40576008 1.583556 1.3735619 2.8160748 2.2084053 7.1820602 0.51348066 -2.9953094 -9.564399 -7.9943204 -0.58402944 -3.428012 2.4488082 -1.6187766 -0.16690965 -3.3414352 2.5259624 -3.8189545 -6.694989 6.36108 2.0061102 -4.744036 6.012028 0.9948149 8.15346 6.1896944 -6.0229874 -1.9443165 6.046751 -5.817425 -0.17215171 -3.9520886 1.1926843 -3.2208576 -2.1734338 4.3661695 -3.0736988 7.725399 -2.7561176 -1.2134166 -3.0833657 -4.273915 4.3475246 13.055533 2.639665 -0.85406953 -4.4667034 -1.4074087 -6.0951586 -7.965267 -3.248608 3.0774808 1.3201673 4.207455 -9.746051 -12.997016 -2.770812 11.945501 4.2765565 3.9550788 -4.099019 17.181284 -3.042262 -6.099988 -16.547878 0.88618046 -2.7330406 4.4467707 6.123702	3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a hydroxy monocarboxylic acid. It has a role as a bile acid metabolite. It is a conjugate acid of a 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate. It derives from a hydride of a 5beta-cholestane.
467782	-1.6996355 3.42636 -3.4717307 -3.0819943 -1.8849579 -4.3902097 -6.0818176 2.0251503 -1.9165587 0.92652357 7.034541 -8.982473 1.2054243 13.637725 5.010413 -1.6443217 4.3687305 -0.8407979 -10.730525 4.483472 -4.314696 -2.459503 1.7312299 -5.289679 0.49956906 -0.59702456 -1.8337398 9.627905 -2.9966345 -3.5318928 0.8370404 -1.7020727 3.6403947 5.0655603 1.0128577 5.9094334 0.3598123 2.4833295 -0.6512405 -0.26833513 0.29131716 3.1074686 0.60847217 -8.1871 1.136253 -2.9584255 9.073764 -4.0813484 2.5539691 4.2917166 5.168819 -2.3970256 2.8034163 4.757705 -1.5749124 -1.0142365 -2.237531 -5.3113794 -3.6759014 -0.99113894 -3.0150914 -0.42893067 -2.0373626 2.7201543 -3.2068863 -0.2932324 -0.19017085 3.6608896 -1.7023163 1.4111942 0.5541296 2.5534756 -2.1682124 -1.3555207 -2.2367 -1.9467949 -4.956671 7.4055448 8.641226 9.190367 1.5312617 -2.2780874 0.47760385 0.79091126 -0.44624382 -1.3491722 -0.42804155 -3.446265 8.010906 -3.2755845 -3.938501 -5.44119 -0.113493726 0.36112493 2.1613178 4.3184767 0.91107816 3.150266 -5.1396356 1.1083882 -3.376714 -7.640462 -5.012832 -1.2844347 2.5636969 0.42325413 0.40963268 -6.9243255 2.2325962 0.20560828 -3.4234169 -3.5733175 -5.289719 -2.5119689 6.8703113 -3.6279008 4.175471 1.4335431 0.88902664 5.9363346 2.722546 -0.14962964 -4.0946627 -0.3021784 7.244631 -8.277988 5.6247444 4.567063 -1.6950066 1.9172794 5.7637725 1.0149168 -8.95789 -0.80470467 6.8503656 3.3469872 -2.929942 -2.4544969 2.3052232 7.6253805 -5.081214 -1.720957 -4.800803 2.7734568 7.4420714 -7.2444572 -1.9605887 0.6612368 -5.815481 1.8885564 6.11278 -4.111086 -14.482741 3.3133116 -0.92346805 -0.23719504 2.9164898 0.91942585 -0.46404707 -8.338594 -0.8851156 -0.68791085 -3.600775 -4.3112717 5.5894303 -2.496878 5.6644173 5.696814 -2.5138705 -3.1098514 -1.2991439 0.86366856 4.8646846 -0.7926002 1.834356 -4.054937 3.4727485 2.4721854 -5.298677 -1.0901513 7.3814054 -0.057704218 -3.9272902 -1.7552791 3.4508796 -1.1742469 -7.5225477 4.213767 -1.7011515 2.23166 6.1281104 -1.45376 -0.74233234 -2.9916346 -3.6669605 -3.4257946 1.3627422 -2.5709014 -1.1317723 -1.5258936 2.917032 -6.312683 2.2083957 2.1370873 -0.9002433 2.9305568 -0.49674407 -2.472306 6.991388 2.6113405 -2.1685333 6.4453106 -0.08544244 2.2326043 3.3409069 1.4744762 -0.82310826 5.4644685 -0.8912488 -2.3282888 2.1965055 -8.714446 -6.4059854 -3.779644 -6.7768073 -0.45069462 7.554268 -2.2058256 1.1372296 -4.1066446 4.3928103 11.42605 1.2552314 -4.5666466 -0.9654758 -0.27845684 -1.8087528 1.0962597 2.5778162 -0.65955704 0.5699166 -3.8769176 -1.2558097 0.085345194 -1.202309 -1.1705285 3.5942261 1.3552163 -5.072623 1.1394278 0.98152834 4.2636476 5.990993 -1.7824008 -4.2835026 -0.62057525 2.3777223 -1.9831377 2.1379411 -6.2199984 -0.51168174 -2.1375306 -6.0753694 6.110859 -6.9068866 2.3237028 -1.9769809 -0.20295055 -0.5148187 4.6513686 3.332147 -4.176471 0.6039673 7.695971 9.86655 -6.1409826 5.228316 7.179098 1.6133513 -2.056298 -8.786945 -7.0633173 -6.066199 7.98934 4.416501 -3.4730945 3.388161 0.6411494 5.20664 -0.8072269 1.4337842 2.9037066 7.566744 -6.067067 0.5473588 -4.9802465 -0.8634673 0.64062953 -0.83806026 3.7535064	Multicaulin is a diterpenoid that is phenanthrene substituted by a methoxy group at position 6, methyl groups at position 1 and 2 and an isopropyl group at position 7. A norabietane derivative, it is isolated from the roots of Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a diterpenoid, a member of phenanthrenes and an aromatic ether.
70788981	-5.7147136 10.700711 4.0874825 -4.0712104 -4.0354404 -27.066406 2.959058 -0.58146024 13.234917 7.009866 3.1065645 -6.789744 -10.306736 2.7900486 4.380125 -1.1870612 7.800183 -11.907198 -30.511635 15.930889 -8.733702 -26.270527 -16.875097 -8.596537 -9.105975 3.7384622 8.069793 10.630284 1.5060245 -12.170907 5.001558 -7.7027345 2.462376 13.925738 19.98951 4.5817723 -7.546083 15.23145 2.3059769 2.1762834 -13.956966 9.556768 1.7937307 -0.22653939 -6.8383374 -0.46923307 -1.1633695 10.946845 -6.3403735 27.089224 13.488643 -3.5007188 13.9874325 6.58441 19.563211 1.5246508 -2.184789 18.165419 -4.1354103 -4.716281 10.697654 -11.150753 5.521437 12.002556 -11.691501 0.778098 11.627181 4.4331613 0.35652 -8.268007 2.1751568 6.8889503 -19.95866 3.079337 -1.3503237 -7.225991 -22.944021 13.30625 2.5324693 5.3073697 -17.439653 -12.310062 -7.95321 6.35271 10.29343 -8.288599 11.258485 4.7392783 14.989246 -1.8137428 -2.0900373 -0.18311201 0.03947687 10.367801 -3.948485 1.432532 13.313816 1.6871539 -3.9105422 -6.141217 15.328122 -2.4676204 -20.371153 -4.7950044 10.35555 1.6626881 -7.6377306 2.4728897 1.4351056 11.509993 -11.4761715 4.3643985 0.10673289 -1.1936235 20.364817 -13.108464 -5.7967935 10.633947 13.882416 11.791081 8.861521 5.0458255 -14.907163 -5.708775 12.898527 -23.220768 22.765526 16.400227 -15.671994 12.910351 1.2820421 11.352251 -24.476812 24.020746 29.658876 1.7036811 3.2247968 -4.0267444 30.610605 18.199339 -8.523609 -2.424743 2.6598222 9.758322 29.244778 -18.415638 -9.833629 23.347357 -14.886096 1.1643648 5.9603486 7.4543576 -17.67401 7.599783 5.337531 5.451811 26.3684 15.447528 27.971603 -7.445581 -26.87216 -1.6767627 -14.879633 -2.374324 5.9289293 -5.275116 36.1007 10.914208 -18.845648 1.6213087 10.194438 15.456418 14.057186 -2.5817847 -5.8494725 0.36430395 26.720697 24.375237 -7.142453 -5.4810004 -12.15363 -0.16851941 -15.984367 5.1740093 3.3261554 -1.1915859 0.18972181 -7.1726627 7.5160174 1.0277274 13.082515 8.738254 6.373838 4.95149 2.942606 9.951328 7.903825 3.3400912 4.87803 2.0912316 -2.0461712 -0.80244815 7.990709 17.772003 6.8378487 -1.8777938 2.2927954 -1.1729505 1.4272358 9.330523 6.4318056 -3.178131 -7.8224897 -2.607645 -3.0330598 12.071057 -6.560754 -2.490572 9.64562 -4.5280695 -0.28737667 4.1575093 -5.6860094 15.767881 -11.32872 -9.999297 -12.417534 9.829618 0.35806844 11.03663 0.06661074 4.242834 -0.06027451 -0.53278416 0.7254925 0.7853027 10.995027 0.052319866 -20.867277 -12.298668 -0.8046916 1.0902917 -1.2538302 -5.161551 11.768464 0.057834253 0.7460202 -7.960246 -6.7309103 -1.5027041 8.890723 5.682821 -7.0749106 9.592693 5.2976437 8.686423 3.0850086 -17.136131 -6.461092 4.4659095 -7.2645764 -10.496047 2.426153 -2.149096 2.4833622 -3.9640996 9.802358 8.598556 16.81679 -7.3145704 2.5512695 1.7174422 0.5534402 3.5414524 20.32589 18.457396 -5.0995884 -9.02483 8.75739 9.260927 -3.4117424 0.80767775 5.7308145 2.2272255 14.137437 -12.217828 -8.109853 -1.8584383 16.488285 3.2294524 13.647622 -14.192817 26.988277 -6.1276183 2.6751602 -26.777586 -5.4498405 -5.2058043 13.644287 8.49693	Alpha-Neup5Ac-(2->6)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino trisaccharide comprising alpha-sialyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine linked in a (2->6) and (1->4) sequence. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
1094	0.29924834 3.1244407 -1.2489519 -0.37514493 -1.5954614 -6.0943236 -1.4850037 0.8035274 3.3518195 2.6421402 -1.627145 -1.9478556 -2.2969966 3.9366097 1.6498342 0.5105039 2.970181 -1.7537038 -6.540046 4.8165016 -2.709494 -6.401813 -3.2323956 -2.6172454 -2.0524673 0.9777697 1.1091983 2.728659 0.03342451 -2.1230733 0.33157778 -1.0810556 1.717757 3.2818866 4.9473653 1.4149363 -0.103791274 2.5828285 -0.402634 1.6374974 -4.246301 2.39307 2.1326654 0.18070588 -0.27406693 0.01905599 1.018551 0.26610053 -2.0500815 5.2532797 3.6875787 -1.6200217 2.821834 0.6084138 3.5678604 0.86080605 -1.4574146 1.9606378 -0.5162642 -0.18503359 2.186821 -3.1950798 -0.5405654 2.6445913 -2.7344913 0.025197849 0.7129444 3.4353776 -1.367707 -2.0194256 1.7431697 2.3227668 -2.9921966 -0.49565428 0.5167891 -3.0953043 -4.237976 3.6847172 1.9989033 2.4813516 -2.11503 -3.2878416 -0.46513933 1.7555177 1.6313163 -2.0584164 1.5693611 0.02749876 3.4064276 -1.5847312 0.247203 -0.5427281 -0.00851576 1.634929 -0.4015555 -0.37982365 1.7857418 0.004213445 -2.472943 -1.9474738 1.7568257 -1.776392 -5.282094 -0.594177 4.0677094 0.20862599 -1.3672134 -0.059514944 -0.7824844 0.37150127 -1.6995634 0.7407666 1.3464053 -0.46240819 4.307858 -3.6847224 0.61470455 2.222966 3.53037 3.143645 2.658878 -0.46920937 -3.3871732 -2.371075 2.1247091 -4.041168 4.823838 3.104688 -4.3877425 2.2717087 1.8659596 3.288961 -5.0724697 2.8243124 7.766591 1.9525402 1.7275534 -0.45232362 5.320741 5.3695793 -1.8707286 -0.19654083 -0.10880625 1.1181642 5.4589725 -3.1101868 -3.0302074 3.6290743 -3.2848432 1.7874993 2.868716 -0.46286416 -4.2452016 0.92080456 0.92387915 1.0316087 7.006784 1.931745 4.0564847 -2.0150383 -5.9626656 0.26812315 -2.2517574 -0.10687269 0.21331555 -2.5971162 7.4693246 1.536326 -4.3058534 -1.0313734 1.9390844 2.4786227 3.3595057 0.16228975 0.04806234 0.9468018 3.1899915 4.5177865 -0.5705861 1.3452001 0.04242906 -0.2797992 -4.454713 -0.258017 1.2917176 -2.0304782 -0.81125283 -1.9864745 0.3306989 0.6467031 3.1041214 1.8870028 1.3705255 1.0382079 -1.1310418 2.3383172 2.0238876 0.34621856 0.7332529 0.63799876 -0.07578886 -1.8308637 1.7957838 4.065217 0.84406906 0.70453006 1.5928508 -1.2081646 2.0596147 3.4938135 1.3868436 1.499613 -1.7853137 -0.64627284 0.288822 1.8269768 -2.1048396 -1.2592417 1.92554 -3.3484392 -0.5565057 -0.42713964 -2.0179987 3.4216118 -1.9039272 -3.3823228 -2.8219519 1.5591792 0.43465096 -0.72164565 1.7710818 1.7639014 1.2223542 0.02440846 -0.75532204 0.46478707 2.86971 0.23297277 -2.2748268 -2.4433742 -2.4181514 -1.8471587 -2.2895207 1.4411889 1.6565146 -1.083247 0.47033226 0.11534163 -0.9917187 -2.341803 2.3584557 1.7665204 -2.2051575 2.1068666 1.9594347 1.8731134 2.389367 -4.5740232 -0.13019371 1.0443487 -3.2812803 -1.5447484 -1.2320489 -0.29913083 -2.5006597 -1.5435174 2.8281574 0.10413492 1.8173863 -0.062385045 0.3100579 1.3876607 0.09374097 2.5827498 3.3922548 1.7048457 0.062329352 -1.081186 0.38156003 0.45334467 -1.5109615 -0.74845195 1.5524021 -0.018526733 2.4000645 -4.6525707 -2.0598216 -1.0326667 2.7059762 1.7543125 0.73978674 -3.121103 6.0703588 -0.27988592 -0.8846565 -5.902186 1.620894 -2.5536847 2.801486 2.99144	3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid is a cyclohexenecarboxylic acid that is 1-cyclohexene-1-carboxylic acid carrying three hydroxy substituents at positions 3, 4 and 5. It has a role as a bacterial metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid and a hydroxy monocarboxylic acid.
12366	3.0168056 3.379023 1.4840511 -5.6313457 1.3431466 -2.9604766 -2.8990188 4.585913 -4.8257866 3.097656 5.162495 -6.7834187 1.8641136 -2.8841782 -2.1870084 -3.8622503 -0.5803269 4.509434 -7.020149 -0.7843466 -3.790719 -2.083821 1.0336393 -9.86456 -2.0165648 4.9796634 -0.15929544 6.2517204 -5.2224197 -4.6118803 0.97547483 -4.237584 -1.3203166 4.819852 5.162787 4.122308 -4.1705604 11.32346 -0.99451053 6.117937 -2.1899064 -6.0792522 -0.36156583 -2.5588233 -7.7350698 -0.85159826 -2.3171859 2.7294517 -0.29481828 5.3621 5.913679 2.831397 4.0321503 5.0364995 3.5407133 -5.818316 1.6754023 -2.4320016 0.0060070157 -1.7831116 -1.9877145 -8.956573 0.35236984 10.763821 5.4065866 0.94535744 -0.8517316 -1.430496 3.3424075 -0.71885306 -0.92618275 -2.2998214 -4.013159 5.0705147 -1.5624799 0.18056728 -1.0260357 5.092015 0.69126797 0.97286665 -5.526232 -1.2849947 0.06943117 5.882428 1.7823105 0.10651238 2.7492867 2.733336 10.207608 -5.21063 2.307393 6.1675253 4.301788 -0.26224127 1.09357 -0.7180352 2.308126 -0.2857456 5.5862103 5.868555 3.7771072 3.2219584 -3.662325 -0.15779501 -8.332206 4.619444 2.3592837 0.16410567 1.9951797 8.05632 -3.3027892 4.5026555 -6.7578645 -1.334657 0.5139135 0.015502542 -0.7564816 3.354344 4.8634405 6.8225155 9.094033 2.582804 -5.335908 -1.0817404 3.1227553 -11.591634 5.5410895 7.93186 2.8436868 5.568591 9.740571 -5.6454835 -3.6200302 4.5037246 5.6334543 -0.9674555 4.009926 3.5646458 10.530254 0.29888314 -5.7761517 1.4848586 -1.1061605 3.2227259 8.883162 -12.484755 -4.3900466 8.45838 -6.252776 2.2293606 2.3131914 0.38336742 -5.453917 2.4238422 -4.599906 3.0627046 5.0732574 8.805631 12.373106 -0.8842795 -9.027083 1.593887 -5.4117417 -6.0144777 6.0550265 0.8056962 5.524503 8.483304 -4.958259 6.1288247 4.3651266 7.765354 -1.6490816 1.8799634 -2.2464688 -0.8432605 11.325996 4.7483506 -10.262915 -10.569007 1.5324105 1.3689417 -4.005965 1.4631333 5.964428 3.490472 -2.195411 1.0769246 3.6061473 7.0978684 1.3590472 10.432057 -2.1533124 -0.27743018 -0.11208388 0.23772384 1.1853975 5.7808976 4.084919 1.8801017 -6.0990486 -1.2335906 2.3100252 3.5188437 0.66336465 -6.0069866 0.9290106 0.96557695 -0.12240427 1.7631307 -4.3126664 -1.008264 5.1528172 -7.7708216 0.85397154 -0.32468283 -6.1827307 -2.2024584 7.3032317 -2.132101 -2.9659128 5.0128927 -5.146849 4.137041 -15.2771435 2.4849167 -3.8935363 0.51744306 -5.4035645 5.141861 0.81406283 1.6328654 -4.433056 -4.973916 0.52640104 1.960895 9.802863 0.1232454 -3.192394 0.8853359 -0.72448087 -2.0261521 3.5595422 -1.4589511 1.8540921 2.0579185 3.4304147 -1.9251395 -3.314583 5.6993365 4.6981616 -1.131293 -1.3422785 0.070478514 1.3345207 -2.546926 4.4123216 -5.650084 -5.294405 -3.9688876 1.510298 -4.2038126 -1.5500059 -4.3949304 5.012769 -0.2555688 -0.31700188 -5.6665735 6.1318226 -1.9880955 -4.0028987 -3.9232671 2.4231668 2.4775538 0.5430381 8.144332 -3.7075744 -3.6231663 6.5072417 -3.4674413 -4.698966 -1.2537787 -2.9236298 -1.4701582 6.862552 3.970355 2.5358353 -2.0251896 4.853525 4.681766 7.4684486 2.812907 5.364927 0.09999514 3.5672379 -6.268274 4.648207 -0.49425644 2.8495657 4.9546256	Ethyl hexadecanoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of ethanol. It has a role as a plant metabolite. It is a hexadecanoate ester and a long-chain fatty acid ethyl ester.
70697923	3.0336764 7.563905 -0.5881026 -6.1073065 -4.844605 -10.895871 -8.832511 3.714262 2.65811 7.8065414 11.775184 -8.844895 -0.53934354 11.574828 5.243474 -4.0444994 14.003396 -0.32197124 -18.358713 5.479975 -4.688155 -14.128907 -5.1015844 -3.603739 -7.75428 -0.45421034 -1.0520614 18.168457 -2.85476 -10.74509 2.1700175 -3.2691946 -0.18824941 9.06683 11.4648285 2.6715322 0.3132118 8.953276 0.83451647 -1.5492805 -6.819207 7.248011 8.829789 -10.181912 -4.081157 -4.970236 4.6901407 -0.57881737 0.81442344 10.575567 12.149275 -5.5379887 8.910809 4.7257733 4.0651855 6.184204 -6.2761717 0.6849966 -6.335385 -1.591788 4.918915 -9.582798 -2.910112 15.688483 -4.912677 1.243758 5.3755302 2.5428195 5.480635 -0.32602072 -5.3890862 1.8356141 -11.320201 1.5771233 0.019216254 -2.6691864 -12.461941 17.238876 6.924914 10.485097 -4.330651 -2.7729378 0.5807452 8.317625 1.5077347 -5.298573 4.7866206 -3.6277769 18.955647 -6.5908775 1.2077749 -3.5969818 -2.8753145 2.5036123 -2.078876 2.923374 5.253566 4.510296 -3.6369565 -5.892654 1.6564305 -11.931915 -10.694256 -2.511403 4.0605226 6.4041944 -2.7202141 -13.86129 -2.612831 11.199791 -9.084016 1.0146922 -2.5464318 -3.2730155 12.188502 -5.743283 1.0535278 3.14791 9.523285 12.2484 6.8166347 0.9581261 -6.075562 -4.2835894 12.843514 -20.330711 17.005198 9.639583 -1.890122 10.888276 6.926753 3.0837998 -15.017998 10.297338 18.762077 9.426239 2.1939082 0.4470538 14.502976 15.25729 -5.351119 -0.3188586 -3.850325 5.243258 13.4957075 -16.767801 -6.581353 7.7145567 -11.580509 -1.0595199 3.4774535 -1.0228826 -17.52351 2.785695 1.2101438 0.0950979 10.173944 7.007977 13.482684 -11.760141 -12.839877 3.2953808 -6.505852 -8.760826 -1.9582615 -3.2698345 23.22172 10.616754 -15.598364 -2.3377566 6.1191587 12.046902 5.841216 3.9767108 -3.7388635 -5.2485223 6.571981 9.471939 -5.8181725 -0.18114209 -0.02470608 1.7822268 -14.433465 -1.0368807 5.506478 -0.5651735 -11.054516 5.751578 1.5317554 2.1660929 12.115482 6.5436454 2.389459 -2.2604663 3.3332222 -4.347548 10.955526 0.51007694 -0.024002478 4.02951 -0.28467855 -5.38177 3.3018498 12.354885 0.3456592 4.2445707 6.9392347 1.7826483 7.896121 9.981418 -1.8151731 1.5854099 -0.70064586 -7.653505 3.786542 5.0334644 -2.890619 -0.19336598 2.9095228 1.6204199 4.199516 -8.043287 -12.111575 1.4269484 -8.028532 -4.198997 0.48147565 1.6352884 3.7042947 1.9607164 5.998247 9.032973 3.8048713 -5.7054005 -0.9790995 5.3030796 6.701716 -0.3757055 -7.4959474 -8.491698 -2.8019164 -1.7580944 -9.118614 2.033059 -1.1494243 -5.2116385 4.123541 3.0754404 -9.1687565 -5.0269713 4.6838117 4.8421474 -0.894747 -2.1061428 -1.1120288 6.167162 6.330615 -8.193367 1.0696293 -4.569401 -4.5824513 -2.9663997 -5.8249946 1.0475804 -5.4093165 -3.2750692 -2.3968163 -0.17151919 6.4613395 0.44243687 2.9117799 -6.4153595 1.9328983 15.386723 15.267212 0.38208348 -0.5445373 1.2807455 0.35285136 -2.6332376 -13.981986 -6.7860694 -3.896902 8.204285 5.0475917 -5.5852923 -2.8493142 -5.7437916 11.143083 4.6190066 9.935871 -0.4262299 18.393806 -0.4980805 0.266586 -17.194862 3.4726243 -3.9523041 3.8721266 9.841798	Pyripyropene J is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a member of pyridines, a sesquiterpenoid and an acetate ester.
49791970	2.2250447 5.0723634 2.2051756 -2.2275908 -0.9629185 -6.0898776 -0.5272678 3.0576465 0.3532116 2.8289251 4.250729 -3.382221 -1.1101507 -0.08640248 -0.76393455 -1.8439846 0.47101325 -0.12874658 -6.302107 2.908914 -4.8216605 -5.278149 -3.7679822 -2.929142 -3.866414 1.3649324 1.0389748 2.8777757 -2.609153 -3.032999 -1.3972646 -2.2259767 -0.37735742 1.9863347 3.7607443 3.455305 -0.25924963 4.0064774 -1.7328322 2.4741905 -3.2164576 -0.19753927 -0.49598718 -2.1488614 -2.7583525 2.1091695 1.8373934 0.04070832 -2.3350224 1.1065885 5.0162606 -0.14152373 2.704698 1.9352612 3.7219784 -1.0006095 0.5694248 -0.33020788 -2.7865713 -2.014091 0.5959333 -2.973195 2.20574 3.0468206 0.12802798 1.1754977 2.4764519 0.15895602 1.4121499 0.03666837 0.6312338 3.1760113 -3.0439668 0.49688658 -1.1807456 -0.56925684 -3.8175054 1.380667 0.8336084 1.5231392 -1.9532528 -3.3884964 -1.1043661 -0.4830895 0.3305661 -1.3929887 3.9188874 3.4881861 5.0176735 0.118180595 -0.58059144 -0.38042462 0.6849681 0.2229638 -1.4290082 2.8591056 3.7006783 -0.45325086 0.35898858 0.5790622 3.6092055 1.6525551 -3.2347631 -3.0450609 -2.5709183 -2.239959 -1.8687459 0.2387912 2.104779 3.019045 -3.1861017 -2.5438075 -1.6942644 0.48259205 4.028632 0.21346068 -1.269364 -0.5155128 1.9619505 2.0037527 4.16629 0.46688175 -7.116476 -0.18108563 1.0962011 -3.8678253 4.7889104 5.2364197 0.29301617 2.6247933 3.3210225 1.197732 -3.7132783 3.441774 5.028309 0.7533836 2.8923538 0.04874336 6.9517016 1.0759863 -1.0134871 -0.062110066 -0.8901356 3.2081804 5.7815647 -6.268534 -0.12389263 5.275617 -1.8019326 1.5301931 2.3638787 1.325547 -4.5664835 -1.694811 1.0296496 1.9738723 4.626445 4.605202 4.4204636 -0.4176129 -3.8211403 1.762562 -3.1015677 -2.45142 1.27049 -2.2388306 5.347405 0.5473884 -4.514013 1.6497655 1.8568782 4.6035976 2.3524423 -1.4921576 -1.7736152 -1.4322804 6.465283 4.509345 0.9079144 -3.750106 -0.5154526 0.4409791 -3.6227448 -0.046435773 1.3045125 -0.15736559 0.93038076 0.24929541 1.8332082 1.5165219 2.2054985 5.446644 0.92601436 -0.704225 -1.8244812 0.6775757 2.5588832 0.86937565 -2.6822941 -1.1045709 -4.0180707 -1.189858 3.2389338 3.5533159 2.385953 0.7790876 -0.37495402 1.9651035 2.8568854 3.9270728 0.8210082 -1.080645 -0.6798003 -0.5725235 -1.023739 0.32826427 -1.981864 0.74480677 5.1539483 -0.20023495 -1.9492134 0.5050225 -1.4328071 2.9936643 -3.9702713 -2.1026235 -0.6938415 1.2634027 -2.0346172 0.61702025 0.49935514 2.865936 -1.2714485 -0.36529988 0.9549208 -1.3465205 3.3222995 -1.8667612 -1.9167671 -1.3588276 1.009437 0.32848048 0.5730398 -1.6357263 4.783831 -0.26069152 -1.2412707 0.70643014 0.66928214 0.7091398 2.4938796 0.5408765 0.010182574 -0.024670541 0.07112974 -0.881642 0.51736474 -3.4503205 -0.26707786 0.41950405 0.8727139 -2.2113159 1.2863512 -1.2302171 2.1995127 -0.62042737 0.6191881 -0.5463704 2.0144444 -3.3194733 0.41957784 1.9604471 1.4354888 -1.8803749 5.8240647 4.3066993 -0.26411062 -5.26203 0.26140156 1.3397256 0.9850253 -1.7212632 -2.792059 -0.26070613 3.692787 -2.6492698 0.51620805 -0.69031805 2.2790675 0.49671572 4.20078 -0.050032392 3.171742 -2.8378952 0.8248351 -3.0128977 -2.1851022 1.7208884 3.3097055 2.979378	L-erythrulose 1-phosphate(2-) is dianion of L-erythrulose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a L-erythrulose 1-phosphate. It is an enantiomer of a D-erythrulose 1-phosphate(2-).
72022	4.9187903 5.2050934 -1.3612999 -5.2908425 -3.2486062 -7.447646 -3.748682 2.3169515 -3.6685247 2.9097128 4.4936657 -7.2770085 -0.35700312 0.6240485 -2.4308436 -0.54655993 3.9038565 0.14821218 -4.8014145 5.505945 -6.322068 -2.406594 -5.513979 -5.950593 -4.5973387 0.92052954 2.8173578 8.23263 -3.3902183 -4.792261 1.3990325 -0.26347965 -0.34891465 7.441915 7.039489 1.400259 0.2927054 3.062713 -0.14511639 5.125086 -5.5974274 0.8129339 4.1050024 0.86160994 -5.8475876 -0.7280994 1.9049412 -0.44149494 -1.8460833 4.296967 5.3272567 0.17144978 0.20943592 1.6995178 3.0963798 1.896093 2.0929263 2.3697877 -2.4301314 -1.3684078 1.8064927 -6.1716146 2.8473945 9.554211 -4.4074335 2.581368 2.0974257 2.6323738 2.6305075 -0.5566934 -0.6532362 5.160574 -5.6599584 -0.6467498 -1.0395343 -3.0365007 -4.6341352 5.22211 1.9115635 6.1179037 -7.4233017 -3.3575857 -1.4574019 8.934133 3.9597948 -8.185654 0.84576213 0.59729975 9.947428 -3.0307732 0.6410146 -0.77454925 -2.8340864 5.231621 -2.771278 4.7631125 -2.0713408 -1.6749641 -2.8231285 -0.18256152 1.5695214 -2.9406383 -6.943349 -1.9404739 2.257516 0.4890787 -6.5494456 -2.9585419 -5.419147 7.187128 -3.4615233 -2.8498774 -0.3575921 1.4168384 4.1165214 -5.744027 1.0603149 5.6276603 5.4584265 5.7255096 1.3739552 1.812655 -3.7243466 -1.2174884 3.976816 -7.553918 11.253616 7.076506 -1.9346327 3.4380393 6.985135 2.6222172 -9.976517 7.3515887 8.313237 -0.432792 1.8763107 2.1283374 9.371332 2.7782485 -1.9035357 -1.6049161 1.5641061 4.639928 5.901002 -6.8358173 -4.578385 7.8602552 -3.215137 2.9471045 -0.2216658 0.0034762174 -4.2479873 1.3262038 1.0393022 -1.0352675 6.360371 3.6865044 6.245383 -2.5826318 -10.491923 -0.87907165 -6.703924 -4.9456186 -4.097854 -7.633071 12.551104 5.478466 -4.7068353 -1.4786314 -3.2027965 3.1568751 3.1457467 2.0728953 -2.21194 -1.8895991 5.311509 9.749627 -8.070661 -5.8061523 4.341178 -0.1248357 -5.756863 3.856836 5.860074 0.9299167 -0.5539192 -0.7492372 1.2347337 5.3220367 7.8910847 5.9390683 3.8635373 -4.081101 -2.3260899 1.4962019 3.2121866 1.296222 1.8474625 1.729628 0.7660711 -0.7917926 2.5935485 6.4242268 1.1236466 1.7216065 4.6367974 2.1511226 1.7030095 7.0695634 2.2939088 -2.4938116 -1.2965735 -0.82160866 3.8910532 3.43696 -3.5876436 -5.3320026 0.9967735 0.016674519 2.1940806 -1.025477 -4.416935 0.27136084 -6.3681235 -2.219914 -5.1061788 1.6139565 -5.0858393 4.9955883 -0.22785379 -0.51518846 -3.1648026 -0.13627155 3.282026 4.1173778 3.9516675 1.5505946 -2.1372535 -1.2606434 -1.3216783 -2.4562516 -3.1682613 1.0767671 -1.9808517 -3.3113067 0.8429048 0.7236957 -6.114856 -1.1201526 7.7616405 3.1506717 0.5980733 2.4007604 -1.284008 3.3186803 5.5034485 -5.263385 0.5538533 -0.5617382 -1.881053 -1.1340787 -3.0370097 -0.9063607 -2.0434163 -0.7372315 1.9396074 -0.83349115 7.0238185 0.34812078 -1.3441395 -1.8055917 1.2786969 4.0135555 7.6628246 -2.5638537 -2.371173 -3.4058225 -4.561158 -3.8813431 -6.5005937 -2.0340695 -0.39855015 1.0362704 3.161573 -4.061235 -2.3192086 -2.8100855 4.1058593 0.17500368 7.04674 -2.9767513 8.325203 -3.6977553 -2.922679 -9.72745 -0.81691915 -2.6824913 3.080869 4.6070604	Perindoprilat is a dipeptide obtained by formal condensation of one of the carboxy groups of N-[(1S)-1-carboxyethyl]-L-norvaline with the amino group of (2S,3aS,7aS)-octahydroindole-2-carboxylic acid. The major active metabolite of perindopril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an organic heterobicyclic compound, a dipeptide, a dicarboxylic acid and a L-alanine derivative.
5897	-1.2132988 4.4751577 -2.109204 -2.8045614 -0.20546907 -5.331862 -4.712705 2.1240184 -2.7014933 1.3260449 3.3453054 -3.3343315 1.5502462 3.7380857 2.9560153 -1.546335 2.276532 1.0550252 -4.4253783 2.7176354 -3.9983242 -1.537471 -0.97515315 -4.913752 1.6304865 -0.05725576 -0.43108436 5.6105523 -1.8148263 -4.292102 -0.67540616 -0.51303476 2.5263343 1.8812517 -0.7215274 4.1107326 1.5722181 2.0701013 0.4994924 0.58267426 -1.4975203 1.9444923 2.3419192 -4.4629183 -0.2754513 -2.885893 5.428375 -3.092055 -0.8819451 2.7343273 4.8232226 -0.458587 2.8198433 3.0102005 -0.93726635 -0.38115126 -2.1782897 -2.474897 -2.712051 0.11851667 7.367134e-05 0.8823035 -0.8743627 0.54640985 -1.7091002 2.7960267 -0.055210598 0.24690482 -2.2813911 2.7967796 1.5643271 2.6710901 -2.1483774 -0.3655843 -1.1882302 -1.4885705 -4.6489873 3.7429726 6.3040566 6.1251855 0.52721727 -2.729601 -0.16216983 1.6531594 -0.24240154 -2.1055522 1.1255151 -3.098035 6.489662 -2.3541954 -1.0416305 -4.395394 -2.2169824 1.6801107 0.91392964 1.4306346 0.044228464 -0.74568117 -5.1867943 0.09979612 -1.90156 -4.1905923 -4.4459496 -1.6554747 2.6078563 0.37465036 -1.9115206 -4.437146 1.23346 2.3880112 -3.0989883 -3.0328887 -2.5224135 -1.5279052 5.1442122 -3.727731 3.1443946 1.951366 1.323659 5.2060485 1.2253675 -0.6767225 -2.4532387 -0.6729709 7.986751 -5.1376967 5.005536 5.318313 -0.7169799 2.009055 4.1561546 1.4215398 -7.2134485 1.505385 5.692059 2.821032 -2.8728817 -3.7931445 2.428952 5.0971656 -2.4503834 -1.1407422 0.12753311 3.4804933 6.0643673 -6.364568 -2.681073 0.5915846 -5.1752257 1.3792202 6.4721556 -4.93978 -9.12204 2.2150989 -0.68796957 -1.6891187 2.9541237 -0.75756204 0.8413006 -5.666149 -1.4690292 -0.6873483 -4.4534 -2.631112 3.7806423 -2.4818788 6.3383837 3.1307747 -2.7377326 -2.5896091 -1.0566837 -0.985603 4.3386374 -0.7633864 2.7023964 -3.2020693 3.4916723 2.2909908 -4.966085 0.50059485 6.1355295 -0.40176848 -4.58943 -0.34719032 2.7409 0.5708574 -6.004995 2.6690075 -2.0859036 0.6893356 5.3637457 -2.023312 0.57745713 -1.5626614 -4.637167 -2.3366973 3.2391841 -0.05850281 0.116060376 -0.82265645 1.8551476 -7.729025 1.8250763 1.6560664 0.37302268 1.8675312 0.8478826 -2.1465888 4.0279465 1.6144626 -1.2148243 6.650502 1.4666508 1.240864 4.5474424 1.4055127 -1.8181547 1.4944835 -0.52621275 -1.5107152 3.1814373 -5.1952777 -5.6969814 -2.0863397 -4.999098 0.48714706 5.4972444 -2.1277847 0.8652884 -2.2566683 1.2616248 6.9285126 2.0416293 -3.0274289 -1.137328 1.1031448 -2.1015177 0.7643349 0.35771695 -1.3586401 0.508144 -4.8942537 -4.0004926 -0.18119562 -1.2212903 -3.140834 3.883696 0.10080072 -3.7845607 1.3388753 2.2114134 5.8599863 4.5273995 -0.84066045 -3.3094628 -1.007121 4.257837 -2.7723718 0.9811691 -5.50573 -0.9557931 -2.5598037 -4.1430817 2.9647162 -6.8629055 -1.0881448 -1.1443872 1.5252869 1.5975046 2.1763282 0.86882526 -0.87916064 1.3927675 8.483438 7.4413075 -4.255226 2.1929824 4.1629415 0.0059360564 -0.35120684 -7.98333 -5.8434286 -3.275638 5.3420115 3.3204794 -3.7528744 2.6495047 -0.5251336 5.001007 -0.38562876 2.212758 0.2700592 5.760796 -2.480787 1.0725012 -4.960966 1.245214 -0.0798384 1.8578845 4.0503774	2-acetamidofluorene is the parent of the class of 2-acetamidofluorenes, being an ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2. It is a carcinogenic and mutagenic derivative of fluorene. It has a role as an antimitotic, a carcinogenic agent, a mutagen and an epitope. It derives from a hydride of a fluorene.
53262369	-5.148931 10.646106 5.0614986 -0.8759459 0.58649266 -30.783728 3.9124966 -2.0532935 18.946787 6.5703273 -1.4822373 -7.2987046 -16.429329 12.607983 8.599682 -2.8583963 9.423067 -13.9168415 -38.432224 17.33001 -9.636463 -24.736498 -16.755686 -6.560435 -14.330371 4.038957 2.766392 9.667982 3.3317904 -9.581536 4.1881967 -2.5949605 4.065436 13.732306 27.690556 -0.5537022 -8.16071 15.65564 2.5756917 -0.026411407 -17.422083 6.192169 -3.5395958 0.94341695 -4.2797136 -1.0265238 -1.8520501 10.230939 -0.6628837 33.270573 10.806303 -5.032931 16.079542 0.59763134 24.725174 1.4246038 -6.9895706 15.951356 -6.0243993 -2.1635616 6.6817474 -11.136907 1.4048188 8.885069 -9.723407 -0.100584745 6.887965 7.6732173 -1.3038099 -12.660068 0.68136567 6.685479 -17.41883 7.271008 0.40631253 -10.975666 -27.285013 17.582567 -0.6166957 4.6011586 -16.181387 -10.556251 -8.136138 5.1075554 8.654422 -3.920686 13.600815 2.5748272 11.790132 -5.4968157 -2.922265 -0.5040568 -1.0723182 4.955643 -3.2943935 -6.9911885 12.748107 5.09831 1.9068565 -6.5515194 15.448128 -2.9124303 -20.812843 -0.33980674 16.073229 7.1566257 -2.2640986 1.622592 1.6460983 7.4078956 -12.33043 10.117762 6.388549 -3.0834491 22.641832 -15.495495 -5.6021757 8.558202 16.113514 11.789488 14.154086 5.487185 -16.619837 -6.0909615 9.9273815 -30.922144 26.089588 11.850926 -20.855412 12.366544 -0.6494358 6.066412 -20.04497 26.118835 33.217564 7.1680493 7.7655325 -5.887833 23.360926 22.062513 -12.880524 -0.5999288 5.096651 5.8017025 32.788094 -9.979272 -12.419377 24.686714 -20.417944 2.883965 13.337166 6.6396003 -14.796183 6.7194614 -0.5296985 7.812668 28.711823 14.24061 29.95713 -8.054632 -28.178566 2.8478158 -12.756109 -0.22824913 8.557966 -3.5185127 43.24193 12.650961 -17.419655 -0.9977189 13.27653 18.776373 11.363095 -2.162286 -5.238799 0.9232143 18.144104 19.193218 -4.7406926 -2.7849562 -17.623096 3.223347 -15.682982 -0.05241237 0.72890264 -6.950171 3.8402123 -11.906351 5.353383 -1.5808127 9.895721 8.546515 4.369152 10.605336 2.5515022 10.097122 2.6858847 1.2880663 3.583968 3.5259426 2.1142113 -1.8586566 8.720003 21.502922 8.016874 -0.75611186 -4.104646 1.5526398 -0.4427145 12.017603 3.3308227 -4.347868 -12.0719385 -6.28873 -8.596638 13.052921 -1.9291621 1.0471808 6.0878763 -9.44348 -3.529268 -2.2865012 -0.19720513 14.448824 -6.25458 -15.408106 -15.122708 4.4709177 7.714918 6.854575 0.44025797 4.032899 4.667704 2.6934617 -4.5451045 1.7719703 16.368689 -1.4912267 -21.586567 -10.088682 -5.908171 -2.0183055 -2.0906181 -3.1994083 13.349306 4.3051705 3.2991474 -10.995334 -3.7405634 -5.335655 5.746867 5.1439695 -10.664598 10.66418 10.384095 13.503988 0.3993132 -22.375362 -9.543629 7.5441546 -12.534691 -8.239067 2.9567535 -1.8885535 2.809697 -5.224011 10.814751 8.141014 15.823645 -2.4247417 1.770063 -0.8781706 1.6188205 1.2262136 23.057457 20.655176 -2.81782 -10.081778 10.923459 10.263231 -0.27493912 -5.013766 4.0572295 1.6838653 14.534084 -13.612582 -9.906327 -7.23259 19.323427 5.7061214 6.290474 -9.806031 26.807606 -3.3607137 5.4523473 -23.192673 -3.8794894 -6.681328 11.920828 5.38072	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is a branched amino tetrasaccharide consisting of N-acetyl-D-glucosamine at the reducing end having an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. It has a role as an antigen. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
86666680	-17.096453 4.672271 -21.210714 5.298873 -21.275244 -21.284222 -4.805189 -4.473007 0.8465554 5.2923717 2.1273503 -37.060165 -5.7197566 27.67556 -10.49332 -3.469182 9.770532 2.4525409 -31.527975 11.235913 -21.942905 -9.00684 -14.467761 -13.899275 -13.923207 -1.0751086 1.3821944 34.069515 -14.806651 -20.244276 5.0712237 -20.389307 -2.997683 23.554539 28.698818 7.956779 -6.148267 -9.740486 -22.3762 6.0141926 7.773223 3.3968828 -8.204787 -10.848428 -26.119991 -15.091985 10.421071 10.293248 17.941015 13.776293 15.777431 -7.0685263 9.08433 11.516512 -7.5723634 -4.908926 2.7175572 -2.7414708 -10.512016 -13.042847 -2.5720165 -10.411364 3.183978 28.195604 -10.497876 -4.44269 24.915506 24.759888 2.2511504 0.645096 -5.3953 11.914531 -23.057468 -12.934257 5.8989944 -16.240412 -22.308685 30.712225 22.013096 28.760496 -0.08063247 -4.3938994 -3.0278287 31.93478 3.5538306 -6.9180098 13.534805 -5.5787816 39.47024 -28.141184 -9.38922 -6.101326 6.980746 2.2544441 -17.983213 31.791092 -0.6694949 13.906821 -3.250222 3.5494318 -3.6278524 -14.203416 -24.603443 6.2628756 15.533729 2.2332842 1.1079421 -5.049112 -15.698505 28.88689 -8.896688 -21.204325 -32.285267 -15.492351 23.223118 -4.5218983 5.0797205 13.837467 18.605053 22.113052 1.0070095 -0.34325075 -14.902754 7.036693 17.572918 -29.334019 43.545963 22.92846 -1.5673733 22.38098 29.77489 -16.815191 -31.166403 16.14112 30.982224 -2.4824133 15.77725 16.047735 22.9123 21.612728 -10.76185 -9.749153 -10.311637 13.786967 30.138603 -11.438557 -12.603554 22.694338 -15.266409 -10.2507925 2.4187396 -13.722347 -56.69812 11.661367 0.6111936 -18.920053 18.052637 14.263601 19.793507 -18.992844 -16.075607 11.269808 -38.782738 -14.352988 1.9429848 -15.353287 36.82881 25.348597 -15.864717 -18.996267 -4.8532004 31.551537 19.678982 1.4718486 -11.103916 -21.28781 15.492958 39.309177 -21.060751 -2.7538111 3.5661128 2.1840348 -11.575464 -13.141266 20.429947 -18.780664 -6.095774 28.329748 11.81261 13.466588 18.364292 16.816332 9.968492 -9.027925 2.273226 7.936866 7.057878 5.3975973 4.8341703 13.070748 7.065557 -15.477543 7.68832 16.56074 4.6020417 11.768788 14.297036 -23.564207 2.5843966 -2.2605536 18.080692 -6.451631 5.77219 7.0377226 4.37676 14.2139635 8.677788 -0.656856 -13.657375 -2.3207965 9.687605 -31.8451 -11.448699 -2.7517529 -37.067528 -8.20865 -4.9081764 -9.6010895 -16.613016 3.5422003 11.057108 12.369377 2.2706842 -3.3737545 11.26453 -8.365005 13.781334 -2.7208257 -3.6784976 -8.698695 -9.74778 -12.7268715 -3.7810225 0.15114881 4.7882543 -4.7079344 1.610456 -0.5094283 -11.258486 -4.7440195 33.274296 18.513363 -5.7004733 7.578354 -14.362443 6.0929365 13.393167 -11.151326 -2.3973882 -0.6346564 -0.9820555 -10.889765 -30.49744 -3.0345109 -13.606839 8.951809 6.5886707 4.9571733 15.442618 9.784213 9.776895 -34.050037 -13.520899 19.618984 20.39995 -7.5171976 7.8265305 9.473376 -12.152039 -25.00859 -43.347927 5.389446 -19.721397 20.570421 22.03576 -8.23755 -13.973515 6.3865976 25.25143 7.880375 6.024168 -9.056415 39.982376 -25.75849 -7.0985374 -28.833057 0.0047811717 -1.3413094 -5.698816 11.2081785	Cyclosporin A metabolite M1A is a cyclosporin A derivative that is cyclosporin A in which the allylic methyl group of residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been oxidised to the corresponding carboxylic acid. It has a role as a drug metabolite. It is a cyclosporin A derivative and an alpha,beta-unsaturated monocarboxylic acid. It derives from a cyclosporin A metabolite M17.
20848976	7.134305 6.1172776 -1.8313437 -3.4857316 -4.8720536 -6.963313 -4.340684 1.0513363 1.2641771 9.288865 6.4910836 -7.2725773 -1.9189246 8.953388 -0.14348167 -0.4086952 9.886445 -2.5549307 -9.476393 6.1483665 -8.787015 -9.281668 -9.067253 -2.6035824 -9.2613945 3.4584365 2.9021733 16.230877 -1.2591623 -7.380577 0.1750218 0.6728699 -1.4359119 7.8299656 11.859224 -0.08599835 -1.8485878 5.4817586 -6.0425467 2.910782 -6.148468 0.4750842 10.929987 -0.24771334 -3.8747723 -2.1194017 3.2322125 -1.4739226 -2.388754 5.5035367 6.358946 -3.754265 6.3224134 -0.24276896 3.1673317 6.1608315 1.4659209 5.007287 -1.6698421 -0.602915 5.912332 -7.497394 -2.8744373 11.004747 -3.9761858 -2.6371126 3.5513368 5.2583613 3.4929452 -5.138957 -4.5886655 3.9753637 -6.394743 -0.9549798 3.2988868 -5.9957924 -3.7425964 8.90308 3.7139454 4.2217093 -4.181925 -3.2548954 -1.6225814 7.845253 2.7079542 -7.2719913 4.4269238 -3.2463386 11.761926 -6.008456 4.1734095 -0.3760503 -3.716035 2.5487359 -4.394417 5.431434 -1.49161 1.0635226 -4.05004 -2.57476 1.5242897 -8.393149 -9.390515 -0.042550184 5.4589443 4.6669207 -8.560161 -7.325047 -5.991743 8.971812 -9.516673 2.0660555 4.3831367 -0.26070923 7.2880974 -6.2561316 0.06276229 -0.5796894 6.6709394 8.231245 5.4538507 2.6329894 -5.092828 -2.96409 6.4088845 -11.040592 10.806289 5.430557 -5.345234 7.132804 5.555713 1.2964268 -9.726423 1.8874693 8.393846 1.7136194 6.87653 3.9678848 9.645619 7.199704 -5.772506 0.828469 0.966025 6.691305 1.8304812 -4.496749 -6.352212 6.54973 -4.871809 0.476019 -2.82491 -1.536503 -8.106153 1.765718 4.3176084 -3.2798254 7.525271 4.3204794 7.225017 -3.4445264 -9.836923 2.7574737 -7.0629697 -5.390299 -10.872956 -4.902475 9.620408 3.0625756 -6.2014003 -2.396397 -2.2261853 4.7181697 1.5121567 1.8710508 -3.0037122 -3.6031022 1.2102398 10.179635 -2.3829792 0.6568595 -1.0673243 5.6449337 -7.320938 1.1550843 5.62607 0.0054860488 -1.4252017 -0.65038425 3.91503 5.102268 8.226202 9.150676 4.656164 -6.632334 0.41677907 4.004781 6.9304013 1.8808744 2.5089622 3.5628471 2.6025755 0.9881285 6.860304 8.223896 5.149674 5.0168915 3.4764593 -0.21239787 2.6507587 6.3267074 0.4704401 -2.2630098 -5.406027 -6.2752905 2.1538227 2.6249766 0.33585247 -5.536963 -1.1299622 0.053724363 4.4436874 -5.683202 -4.3760977 1.712714 -1.7848934 -7.8028083 -4.7485332 0.824489 -2.7421248 5.801499 0.1856029 -1.2424996 3.2268102 -0.3625808 2.547851 3.674232 6.05946 -0.11447409 -0.6188334 -8.022825 -5.328503 -2.3972862 -4.6339145 1.23566 -3.7238882 -1.0011963 -1.4792154 5.5497103 -3.139533 -5.9420614 5.594885 1.3985163 -3.0630596 3.998634 -0.34034622 7.524468 7.7128706 -5.3772793 -0.13081494 1.9111373 -4.65832 0.08834469 -4.272918 0.22025171 -5.149334 -2.5184698 2.0961955 -3.1093397 6.8263803 -1.2345388 -2.6856701 -1.987639 -1.5253732 7.311839 9.09443 -0.32029653 0.11781433 -3.0568132 -3.041079 -8.047002 -10.264112 -3.560903 0.33999544 0.10538533 2.085838 -8.4723 -11.173074 -2.6179743 11.010704 3.8535342 4.354277 -1.4289724 13.033193 -0.431606 -4.305136 -12.644397 1.6470355 -2.8761039 3.242731 5.884026	7-oxolithocholate is a bile acid anion that is the conjugate base of 7-oxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-oxolithocholic acid.
6890	-3.0119095 2.7659924 -2.524183 0.34675664 1.9348538 -3.004319 -2.841567 1.781882 -3.7250645 1.8363857 1.8429527 -2.250229 1.8223085 4.725737 4.379735 -0.9243069 1.7049274 0.9485939 -6.416835 3.4084098 -2.631245 -1.1016963 0.44312572 -3.687898 0.18651196 -0.14961824 -1.2956305 3.8372774 -0.3993752 -4.432883 -0.67421955 0.10732762 0.3284461 2.057136 1.9776173 2.1979039 0.30302402 3.9063914 -0.8546035 -0.12189509 -0.4890964 0.66076106 1.5935812 -2.789428 -1.339321 -1.1160111 4.0568094 -1.8454416 0.8241904 1.9263049 2.7445123 -1.5154115 3.77856 0.9880774 -1.0144085 -2.237871 -0.8350905 -3.8164868 -3.4699674 -0.8820417 -3.752114 1.4995855 0.824387 2.8599596 -2.5126898 2.1249483 -2.6046746 -1.6437815 -1.1641164 0.14124675 -1.5616772 2.1911376 -1.685369 0.5577252 -0.9126729 0.22532243 -1.6016243 2.3474915 3.8892133 4.942644 1.7967315 0.61155957 0.7843119 0.7950323 -1.0568917 0.5867442 3.901956 -1.3454756 2.7598414 -0.73290414 -0.7496181 -0.93495 -1.207955 -0.21751115 0.3509099 0.60840476 -1.9666514 0.24978453 -2.37291 -1.1452272 -2.7366283 -2.632734 -2.2628927 -1.2740413 2.3160434 1.0540862 2.073954 -3.9658415 -0.3263518 0.7436043 -1.738466 -3.789403 -4.596318 -2.6954155 3.924519 -2.7940125 3.4487395 2.618715 -0.67800474 4.3720036 1.9766152 -0.15283643 -3.1664705 1.0934635 5.061516 -6.0203376 3.201923 3.5740242 1.2588089 2.947642 6.7060666 -1.4402231 -6.42666 2.5469284 4.2059703 2.131562 -1.0804534 -5.154564 0.79497176 3.8588378 -3.9933767 0.6899014 -0.27013305 2.373104 5.4521747 -2.9843626 1.1119182 -0.0548011 -5.3970923 2.4901814 4.940702 -2.7543113 -8.789227 1.9855275 -1.1370456 -2.4526126 2.1396413 -1.5761595 2.0297592 -5.841345 -0.39614427 0.92959124 -3.7298172 -2.3440337 2.584778 -2.79326 4.984239 4.0261664 -0.49984813 -0.17296597 -0.78643024 -0.12545383 3.7119875 0.710549 3.243553 -3.594911 1.6789362 0.51030993 -4.648832 -1.2249268 6.2843647 -0.6925505 -2.0258212 -0.8330077 3.9090607 -1.636467 -4.8143635 3.5764098 -2.4781113 -0.502748 5.7972608 -0.7266533 -0.27677462 -0.62220633 -2.0324998 -0.98294467 2.3064785 -0.39532512 -1.489182 0.22495842 2.7674177 -6.8571897 2.241085 -1.1808736 0.2630394 0.80336845 0.9630133 -0.25385788 2.6266994 2.124737 -1.3912449 5.894037 2.5093403 -0.4855134 4.8708744 1.2764351 -1.6348265 3.3138847 -1.7048521 -2.0628643 0.15158111 -4.5418143 -2.6824522 -1.7295125 -4.850175 -0.30995062 2.7840765 -1.9228069 1.3842126 -1.98116 1.2828884 4.0145044 1.2151574 -0.80814034 -0.9546178 1.010873 -1.7659479 -0.5908195 0.80172384 -0.030062854 0.94428086 -2.3634982 -1.3172333 -0.5855973 -1.7297237 -1.272294 1.3443997 1.019124 -2.438571 3.0281973 1.7790992 2.1485858 1.6657246 0.57184315 -3.400282 -0.2045747 3.0197926 -5.001334 1.2355018 -3.4208431 0.44676304 -0.38021588 -4.1583056 1.1169299 -3.7794843 0.36901647 0.49126965 0.32324162 1.2336352 3.747129 0.42403203 -1.4178234 0.555251 6.225742 6.7842627 -3.9511309 1.9055281 3.0036626 0.34235442 -3.4210062 -4.6040897 -5.34034 -4.1214046 4.6443863 1.1485766 -2.8533814 4.4357567 -0.71918184 3.6306512 -0.28570655 1.643649 0.8552467 4.3079677 -1.8377093 1.1125121 -2.5673082 1.4852637 2.4827046 2.2484388 1.3792838	Gramine is an aminoalkylindole that is indole carrying a dimethylaminomethyl substituent at postion 3. It has a role as a plant metabolite, a serotonergic antagonist, an antiviral agent and an antibacterial agent. It is an aminoalkylindole, an indole alkaloid and a tertiary amino compound. It is a conjugate base of a gramine(1+).
71581189	11.838352 26.57152 8.473077 -13.986145 5.185639 -28.828138 -10.325832 17.29386 -5.969816 21.103403 30.70533 -20.084927 3.2899878 7.5155134 7.3150916 -14.396188 9.795351 7.1281214 -41.687363 13.480119 -21.499372 -19.577946 -16.907528 -26.697945 -21.676212 14.960885 6.3214936 29.026949 -13.341026 -21.023487 -1.1267635 -9.638801 -2.0247886 19.037355 32.480324 16.423204 2.728027 30.62127 -0.7555398 12.636825 -11.563137 -12.386101 -5.891062 -9.373105 -26.41204 4.3873615 7.4611435 1.4757482 -7.8439703 12.29177 32.044483 5.6028533 21.918066 17.0137 21.778946 -12.634811 1.0095173 -1.4386228 -8.091533 -15.795757 5.714289 -22.543814 6.8908615 25.970322 1.7139919 0.29886875 9.321617 1.6255865 10.732557 -9.49697 5.264923 4.1608133 -22.799925 9.703795 -2.9169488 6.0121 -21.557661 16.027075 10.908371 8.330663 -12.984109 -10.427858 1.4489043 19.465403 5.8172884 -2.874697 10.711651 8.129019 27.232351 -18.337559 -1.2059864 4.2310476 16.325033 -0.19852693 -10.721304 -1.1933833 14.306687 -1.075741 7.8252406 9.387335 14.708824 10.307164 -16.449886 -2.406461 -13.281231 3.413443 0.6108308 -1.5990921 14.059872 30.429737 -23.336346 -1.9387692 -24.797016 -7.446846 14.532566 3.2657259 -11.070672 8.567133 20.988398 23.223808 35.67054 -2.6157792 -21.314955 -0.16969125 22.44444 -44.823597 38.454506 30.957245 -6.767646 32.461246 24.42033 -10.553939 -21.721298 21.394 33.178127 -2.988722 13.172595 -0.21424867 38.77981 19.255981 -4.070305 -5.8997145 7.4249372 21.673204 36.15105 -39.17337 -8.722939 37.565052 -30.245857 1.1722834 14.25506 -0.48810935 -32.346333 3.4137127 -9.4910145 7.473947 17.599974 29.656515 38.387356 -13.891516 -25.124126 9.51948 -21.853159 -16.910332 20.649351 -9.933903 27.633915 24.014774 -22.104546 6.1363025 7.2391157 20.014864 10.322377 -2.9600708 1.4917924 -4.3604584 36.803177 12.749893 -8.091405 -12.830123 2.6632495 3.068393 -12.003823 -3.685099 20.203653 3.308867 -8.092895 -4.564192 8.6290655 8.501477 16.280945 25.031437 2.7476265 -4.609307 -5.329265 10.53221 9.199952 2.2961087 4.2092476 1.3791006 -11.321041 -9.113743 13.820247 16.599983 7.185816 -3.7922454 3.8246093 -8.08953 15.678321 9.943649 -2.870589 5.219957 9.647404 -8.289135 3.40457 6.3541775 -3.8166173 -1.6020224 19.935463 -5.3565364 -6.9620395 4.4415903 -16.525484 10.917748 -35.757137 -3.8795068 -13.128416 -2.69623 -5.673523 4.7655716 4.1642957 14.7796545 -7.9193687 -13.42876 4.9073706 2.397322 30.538305 -7.984176 -11.23889 -10.311633 5.0133414 -2.3499541 0.6896476 -9.906086 12.0914955 4.780905 1.3938425 -5.6617885 -8.123403 13.904684 24.123692 9.468867 4.0773945 1.6045364 2.1667047 1.6335163 15.911913 -22.265574 -15.608301 -11.948221 4.405461 -14.450472 -6.6731224 -8.637862 10.261936 -2.2373652 12.423595 -1.9209324 19.665459 -9.552755 -7.266523 3.7212462 14.606077 2.994039 18.455431 20.140503 -2.4412851 -11.729998 10.091212 -2.5036793 -5.703995 0.054413877 -13.153361 2.039871 21.48606 1.4826014 2.1368308 -13.129259 15.437652 3.7459166 22.403906 2.9492373 19.332558 -6.813177 9.90867 -17.95457 1.607121 9.951119 7.002595 10.342162	(13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA.
25244208	1.2146261 5.852227 3.1826265 -0.5259986 0.071889706 -11.227777 0.563401 1.7014183 5.9632053 2.8648434 1.513492 -3.5013535 -5.491408 4.5960298 1.9352317 -2.3073456 2.0658822 -3.1482687 -11.870134 5.897625 -4.913992 -7.978992 -6.81525 -2.4407568 -6.1249914 1.3762957 0.5186049 2.7213142 -0.09275228 -3.0373921 -0.19497819 -0.9058319 1.5776241 4.465218 9.481715 0.78274536 -1.0631514 4.8838634 0.31110042 -0.12882745 -7.1289287 1.3429153 -1.3580247 -0.6158737 -2.5478475 2.0799983 1.3205131 2.08461 -1.4351732 7.6187525 6.096118 -2.2047093 5.404125 0.6334298 7.853748 -0.6096371 -1.3756589 2.7173607 -3.5812995 -1.8371712 2.7507865 -4.119048 0.8388981 2.9838088 -1.2322359 0.50829256 1.8454555 1.775404 0.109908134 -4.5509167 0.64938796 3.3119485 -5.370527 1.9055194 0.23700355 -2.368555 -8.585235 5.1580224 -0.6828244 0.6632645 -2.9427948 -5.124454 -2.8084319 -0.30340827 1.2230158 -0.52012265 6.6890264 2.2927148 3.8591695 -1.3255564 -0.58208257 -0.42363197 0.18964498 -0.21285637 -1.902787 -1.1416898 6.5831294 1.490581 1.2478659 -1.3989772 5.383509 1.0632794 -6.7208695 -0.95598924 2.262651 0.8110302 -0.022755206 0.5618329 2.8621283 2.5561297 -5.2933664 1.2656746 2.3175986 -0.77777195 8.569142 -3.1191413 -2.0717926 0.14763212 5.6621046 3.2781699 6.745038 0.5905517 -9.444324 -0.91396284 2.3559341 -9.154576 7.7385573 5.0904264 -4.977065 4.77617 0.58296967 2.111974 -5.8278155 6.8375635 10.876691 2.4473138 5.8869576 -1.8676684 7.916316 6.3256173 -2.9288075 0.21281882 1.3118696 2.5722091 11.307839 -4.1321073 -3.1038563 9.187941 -6.262075 1.7255256 5.9301972 2.2247849 -6.623135 -0.49252832 0.19818261 3.7457206 8.956155 5.747981 8.926388 -2.2055674 -7.423466 2.2335937 -5.1199613 -1.2571683 2.924521 -2.8824692 13.355288 2.8357253 -6.274598 0.1134917 4.9111233 6.7417607 4.291304 -2.3366551 -1.4962347 -0.0478739 7.045467 5.4513383 2.136831 -0.45119774 -5.158757 1.5391853 -5.0750775 -0.99190456 0.29419822 -2.5152974 2.7097125 -3.898242 1.5762054 -0.55781484 3.2440708 4.7313404 1.4120244 2.8338752 -2.1023824 3.347351 1.7487241 0.22933206 -1.5322547 0.3064172 -1.7959812 -1.3670229 4.2074757 7.2979016 3.3526828 0.9129898 -1.2077323 1.2892195 2.3138282 6.0312023 0.9309813 -0.9646126 -4.374239 -1.2234639 -3.1988928 2.3816998 -0.5676987 1.5789093 4.458028 -2.3223119 -2.4462657 -2.5108552 -0.5697171 4.809129 -1.684331 -6.3515406 -3.5216756 0.18874332 1.6152067 0.49347126 -0.34509784 2.5291884 1.2503902 1.6447858 -1.0187098 -0.5742658 6.8378153 -1.7068342 -5.0931773 -2.759023 -0.9039528 -1.2328321 -1.1207441 -1.6669371 6.1392794 1.3566701 -0.17729707 -1.7815181 0.28483596 -1.1570928 2.0893195 1.1302817 -2.35466 2.0515645 3.6341496 4.600486 -0.34480911 -7.5571504 -2.9334273 1.3553317 -2.9972363 -1.9499911 2.2706795 -0.29685706 1.9379922 -2.3824055 2.9643679 1.0203799 4.030758 -1.0044239 0.37671822 2.1086736 2.1260655 -1.5890212 8.275598 7.44676 0.4957074 -5.656004 2.5024254 3.4975126 2.6603293 -3.2370443 -1.4413621 -0.93065023 4.7890344 -5.097111 -1.8576288 -3.3743665 4.646172 1.4282475 2.854506 -1.7319791 7.5474834 -1.489289 2.217852 -5.948146 -2.1707835 -0.028775781 4.440758 3.0325093	Beta-D-glucose 1-phosphate(2-) is an organophosphate oxoanion that is the dianion of beta-D-glucose 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a fundamental metabolite. It is a conjugate base of a beta-D-glucose 1-phosphate.
91746150	7.0714917 12.984456 6.313065 -13.507021 2.9592755 -10.335327 -7.426262 11.526811 -9.2045355 9.485871 15.416955 -13.03582 5.5869594 -4.1288404 -1.1330873 -8.769239 0.83994687 13.171528 -19.86579 0.5270751 -10.122256 -6.6488895 -1.6114087 -23.72543 -8.871667 13.72415 0.50746095 20.575535 -13.03358 -12.431226 1.5625197 -10.899636 -4.062018 11.02208 18.319407 11.278099 -6.4529476 26.479897 -4.456593 11.48299 -4.8581433 -16.811262 -3.0378768 -8.2044 -19.276472 1.3487005 -1.4832351 5.8017826 -3.2032292 10.625362 17.71649 6.3986115 13.931423 10.433663 11.201818 -15.564161 1.1125543 -2.172489 -2.1611161 -7.4365907 -2.6193147 -20.300932 1.9675133 25.180582 11.124078 2.5583196 1.0861545 -5.362958 11.596136 -4.7049546 1.123585 -1.030358 -11.989473 10.967746 -4.999412 2.9480016 -6.279752 13.13965 5.255781 5.1169043 -12.391551 -2.110779 1.1272622 12.93028 2.3743048 -1.5539961 7.738301 7.2922935 25.547523 -12.14689 4.453187 10.534332 13.894575 -3.6376812 -1.9380937 -1.2589722 6.6244693 -1.5468554 12.589576 12.234158 12.533025 9.004741 -11.25966 -2.5491073 -19.043262 8.32327 3.7654133 -1.2158186 8.386085 19.200928 -9.721713 6.4257913 -18.90948 -2.5343885 4.00154 2.4139104 -6.5489125 6.3218174 12.942425 17.07396 25.651297 5.1155133 -10.837533 -0.29986864 10.992997 -34.671295 18.487717 24.105412 1.5046788 17.44232 23.136885 -13.620456 -9.776172 10.37018 16.396189 -4.523583 9.043171 5.699709 27.637352 3.094521 -12.493306 1.4631665 -0.050594144 9.280752 21.900663 -32.451893 -6.825435 23.503876 -19.155062 2.6943438 5.1369643 1.0547801 -17.66743 3.7064016 -7.974511 7.7977543 12.097548 22.305914 30.630848 -3.220583 -22.513018 6.2596917 -12.136674 -14.915707 16.805252 0.17881441 11.755669 19.517963 -13.351722 14.343762 10.497446 18.424892 -2.2962677 2.1358764 -5.565764 -2.4831288 28.167236 10.417169 -20.539207 -24.084167 2.2406635 3.828529 -9.070524 1.2504601 13.403411 8.088002 -3.7214568 1.7529272 10.525443 15.929513 3.5417337 28.49241 -3.827017 -1.1963117 -0.8708185 2.8265233 5.392187 11.596413 8.293934 4.325085 -14.654839 -1.942544 9.144745 8.728011 4.391917 -12.26449 0.97320014 0.605742 2.4804049 4.1499357 -10.439297 -1.5917867 9.546287 -18.964785 -0.41332284 -2.7875943 -10.304953 -3.5714824 21.353456 -6.031496 -6.5980897 12.620739 -12.376819 10.293409 -36.004124 3.8729234 -10.963811 0.43082562 -11.232271 13.050609 2.875735 6.29936 -8.988251 -11.032308 4.4655347 0.53822607 25.004911 -2.2724507 -10.225409 -0.6716499 -0.79267436 -3.4694235 7.1097383 -7.428583 7.41062 6.250735 2.5731363 -3.0513496 -7.1374607 17.886251 12.310332 -0.81270313 0.31709224 2.610458 3.9351406 -6.2834105 13.009925 -17.290071 -12.482819 -7.7372427 6.210811 -10.32222 -1.7061408 -10.885203 13.360256 -0.31125033 1.7920412 -10.109665 15.564986 -7.4899526 -9.240509 -6.5920463 4.4811993 3.1682465 5.199479 23.886435 -6.2656856 -10.747269 14.032265 -6.643567 -8.277073 -1.7681562 -10.663791 -3.9650369 19.347004 8.159534 3.9326646 -6.926536 13.137464 11.059196 16.972458 5.3229866 12.528404 -4.4933825 9.81548 -11.840531 6.61636 1.3422384 7.513689 10.013716	1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion is a 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine.
3086041	6.1791477 6.8410797 -2.5800235 -4.905315 -3.8178186 -7.8985863 -4.1783476 2.3801467 0.6469777 9.509452 6.3459554 -8.259616 -1.1580397 7.4025893 0.3965256 -1.0850354 10.69485 -2.3445828 -11.475254 7.6384783 -9.236305 -11.062912 -9.202308 -4.747102 -9.469383 4.2747383 4.427779 16.511475 -2.571249 -9.042122 0.5858268 0.92974794 -0.95071757 9.479519 11.829665 1.931179 -1.7967939 7.4754148 -5.6082 4.300381 -7.1760464 0.98859996 10.435939 -0.44689283 -5.970014 -2.357022 3.2396948 -0.8516151 -2.721325 7.3220773 6.7570467 -2.7698789 6.587925 0.52027225 3.9204922 5.611417 1.907622 6.0524774 -1.1035378 -1.9629469 5.977973 -8.1266985 -0.8559649 12.044268 -4.87232 -2.1746929 4.162578 5.8969746 3.37109 -4.1804852 -4.298085 4.769554 -7.424602 0.47075292 3.5546074 -6.4838376 -4.6623683 8.969125 4.224058 5.046245 -5.7863917 -4.379183 -2.2952735 9.5788765 3.836134 -8.36753 3.8524244 -3.136005 13.610535 -6.744313 4.361472 -0.43125248 -2.9565623 4.4999194 -3.3151474 5.1014237 -1.1372995 0.06143044 -4.513697 -2.3587587 1.757131 -7.5023894 -10.576365 -0.41446605 6.2488866 4.284719 -9.86974 -7.151179 -6.5319643 10.373996 -10.786488 1.8962008 3.5652077 -0.41289943 7.1636825 -7.171179 -0.32543683 1.2912486 5.6521306 9.794111 5.196875 2.989043 -5.6397066 -3.087993 7.3457785 -12.116544 12.476043 6.674921 -6.1291094 8.615265 6.891926 2.1089427 -10.248723 3.2719502 9.936644 0.7565209 6.033899 4.3815074 12.600328 7.7594924 -5.87413 0.16133368 1.5894567 7.7563643 3.1599748 -6.8645406 -7.372269 7.720777 -6.7277627 0.58233154 -1.6516922 -2.4763799 -8.273689 2.9821014 3.756765 -3.1349912 9.510625 5.7663784 9.273937 -4.5530863 -12.064582 2.24082 -8.265904 -5.827994 -10.30541 -5.5750995 12.076626 3.9673758 -7.7313313 -2.7197323 -2.6328373 5.0980954 2.6254241 2.2060587 -3.1738322 -3.7166793 3.641606 12.012731 -5.149239 -0.45770374 -0.2579754 4.7109313 -8.653336 2.2875023 7.2830067 1.6931804 -1.8333395 -1.1596875 4.0905175 5.6806746 9.372451 9.575235 5.15955 -7.5797915 0.7224807 4.020167 8.062011 2.831391 3.3565664 3.3170617 1.6641595 0.614475 7.0320196 8.955017 4.1064754 4.3726234 4.1475644 0.5135525 3.080754 7.0486946 1.3714433 -1.3992945 -4.8259444 -7.061765 3.179127 3.4843082 -1.5164691 -5.761567 -0.12559614 -0.22214246 4.2896714 -3.4182737 -5.4233713 2.62383 -2.632457 -6.9682546 -5.5074167 2.7869282 -3.7731013 6.4985137 0.020442192 -1.3229358 1.2712425 -1.4990771 2.3258576 4.4344363 6.3463373 0.6607545 -1.501237 -8.154395 -5.0984225 -2.2466002 -4.8895745 1.8420743 -3.7418256 -2.0066662 -1.4111556 4.1680493 -4.1624837 -5.296915 7.642096 1.632489 -3.212639 3.988386 -1.2748013 6.789714 9.446247 -5.866101 -0.15613745 1.3893642 -4.885479 -2.0421083 -5.1375284 0.32945427 -5.208206 -3.0363266 3.2343702 -2.2928307 7.8070493 -2.3143508 -3.1729953 -1.7208977 -1.2530799 7.750591 10.230569 -0.57953995 -2.2992616 -3.3842647 -3.0184991 -8.0063925 -11.50596 -2.7398772 1.8270094 0.5881892 3.0237873 -8.686106 -11.304513 -1.8477279 12.524623 3.1609735 5.8952317 -3.6077783 14.445164 -0.09917314 -4.516616 -14.540014 2.795206 -2.8622978 4.381574 6.9763556	7-oxoglycolithocholic acid is a bile acid glycine conjugate that is glycolithocholic acid carrying an additional oxo substituent at postion 7. It is a bile acid glycine conjugate, a 3alpha-hydroxy steroid and a 7-oxo steroid. It derives from a glycolithocholic acid. It is a conjugate acid of a 7-oxoglycolithocholate.
86289663	-0.04786869 2.5342133 -0.084813714 -2.5458455 -1.3529297 -7.0652647 -0.23231025 1.4782432 2.4372315 1.8833654 0.54321563 -3.9702024 -3.3679998 3.9043477 0.5686312 0.05515723 2.6661742 -2.623401 -11.493713 4.661697 -4.7295685 -7.4663224 -3.606414 -4.149259 -4.1406446 1.7572273 0.61211497 6.4402204 -0.4498425 -3.8107858 1.1209517 -1.8745803 0.53225553 5.448128 8.489703 1.8797452 -2.5863929 5.710691 -1.6415999 1.5401161 -4.9886303 0.6075181 0.12100956 -1.1426357 -3.704259 -0.97535515 0.29303575 1.6741449 0.62381756 7.805649 3.6890252 -1.8549966 4.300375 0.9820671 5.2132688 -0.09685477 0.11539745 3.2001853 -1.1746168 -1.1695483 0.39629716 -4.5414276 1.7111742 6.6897497 -2.6378806 -0.5382042 2.53259 2.411368 1.5431352 -3.9072828 0.17583233 3.6763031 -6.492269 2.5221128 -0.48001444 -2.76719 -6.636615 5.6436276 1.0103594 3.3821516 -6.230159 -2.8093562 -1.4246466 3.201978 2.8555377 -3.4115303 2.156198 1.1040295 6.033233 -2.6921299 -1.3840823 0.5255202 0.9469991 1.2031975 -1.3057518 0.13614003 1.6048844 0.08415885 0.85971236 -1.5140693 3.825488 -1.0140283 -4.833162 -1.9694662 2.129075 2.7718534 -2.9826438 -0.90640014 -0.9808785 4.025137 -4.308063 0.15042615 -0.7058989 -0.5351074 4.479991 -3.8911388 -0.4820336 3.3122575 3.8860047 3.822089 4.035192 1.6472222 -4.520609 -1.2918772 1.7010208 -9.622979 7.8212647 5.0353827 -6.1010733 2.4010904 2.6664875 0.0800201 -7.4239807 5.861037 8.160709 0.94899243 1.9733729 1.1133664 8.810852 5.2608466 -3.9879966 -0.11552846 -0.5191215 3.0484388 8.170155 -5.713245 -4.459049 7.5868134 -6.1898546 1.3779452 2.8357298 1.1628394 -6.6896424 2.1274416 -0.5632222 1.7379494 7.861244 5.5339684 8.67544 -3.3834229 -9.608666 0.5219931 -4.0379953 -2.3202877 0.31557137 -1.8215134 10.668053 5.8350215 -5.0720468 0.6248044 2.9845486 5.8596554 1.713505 0.58671856 -1.634605 -1.2600662 7.604433 5.941506 -3.7967594 -3.2404077 -0.9776223 -0.120755926 -5.2263355 1.6518581 3.1683614 0.532863 -1.1083163 -2.2519403 1.4402707 2.4614713 4.427954 5.49946 1.0757018 -0.75809765 0.32443115 2.167084 1.9010551 2.2443926 2.437334 1.497375 -1.2645185 1.1584172 3.1815946 6.312031 1.817019 -0.84965116 -0.010831308 -0.51139474 0.32225335 2.7660372 1.3845079 -1.2239342 -3.7439182 -3.1724901 -0.62455237 2.6750615 -1.2193345 -1.2440398 2.4435675 -1.8833909 -1.4792851 0.72508514 -2.155657 4.535402 -5.375695 -2.1750987 -4.8673344 2.5853512 -0.74221224 2.2104945 1.7720608 1.0543461 -0.9038627 -0.7511294 -0.23468098 0.5766728 6.419532 0.21770133 -4.884235 -3.0258243 -2.275469 0.11733408 -0.6624297 0.40541014 3.7037573 0.2652493 0.22408876 -1.6298072 -2.6102672 -2.120069 4.2986126 0.9396027 -2.8158686 2.3048623 2.119127 1.9502761 3.2241082 -5.2223053 -2.313034 1.5165277 -2.6568556 -2.484565 -0.6251819 -0.14358445 1.4015968 0.06584892 3.144573 -1.1499194 4.3141866 -1.2300569 -1.013698 -0.8606708 1.6498094 0.13971275 6.234551 5.110803 -0.7263266 -3.0870044 0.59545773 0.23678821 -2.324233 -1.2710764 1.7416981 0.637108 3.390944 -3.4438345 -3.233014 -2.3889356 5.835187 1.2282196 3.033505 -3.0753512 8.437174 -3.14656 -0.47838444 -9.110124 -0.45983353 -1.3021312 2.9282486 3.0743837	Ascr#12 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (5R)-5-hydroxyhexanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (5R)-5-hydroxyhexanoic acid. It is a conjugate acid of an ascr#12(1-).
9832595	4.150208 14.738798 -1.9033968 -20.481447 -4.3542767 -24.062075 -9.98659 6.401796 -14.173002 3.54488 14.841793 -21.06734 1.0135947 1.5262718 -1.3272305 -8.154662 4.740824 1.0056884 -15.1149435 13.11866 -19.398855 -7.402459 -10.988698 -18.134092 -7.851426 2.5595288 8.994274 17.33059 -9.441436 -13.120534 2.148609 -6.1323023 0.7058867 14.485884 8.3559675 7.3511214 3.0001879 5.522867 1.3498855 15.268982 -9.365148 -0.014379136 3.8859737 -1.9854977 -17.94108 -3.8777866 7.1103644 -0.7585531 -5.2603197 13.085066 15.6895485 6.3692613 -1.2727386 8.592911 5.4946175 0.74301267 5.452587 0.7600899 -7.3680143 -3.195759 -1.1003729 -10.308416 10.104794 12.810501 -11.530869 9.508668 6.9286256 6.023038 0.78471506 4.2869325 -0.8595226 14.555276 -15.138673 -1.5932004 -6.396046 -4.119147 -11.827196 7.5518875 6.502392 19.344992 -15.349476 -11.047531 -4.945423 16.15443 9.7101 -13.592044 3.146195 3.7431629 22.313269 -4.3853536 0.07198245 -5.622804 -6.5152335 11.20929 -3.6410646 9.258874 -2.674099 -0.0507138 -16.440842 2.6238315 2.7427452 -4.3066216 -15.674175 -10.047938 5.5134478 -4.6553483 -10.477924 -6.8417473 -4.8651423 15.533079 -11.309378 -13.746335 -12.222601 4.8397245 10.63801 -11.113229 7.195278 12.553957 8.721417 16.096107 3.0971463 -0.22852047 -12.116452 -0.30224562 16.82376 -19.624798 24.476313 23.5281 1.6165413 4.6270175 23.443249 4.8195796 -22.59124 16.087051 17.343191 -1.0143933 -3.6102066 -3.039785 22.257978 2.6708002 -4.1215596 -6.281181 5.386731 15.099198 21.878735 -23.397713 -6.137332 12.180569 -14.314492 2.3663466 8.010383 -5.6231456 -16.557938 4.618444 -3.110257 -2.9441726 12.324563 7.343854 13.377158 -11.59466 -19.943403 -1.3568324 -13.5936165 -15.970292 1.9989835 -17.895779 32.789814 10.397471 -10.731791 -4.0321836 -10.215638 8.226438 10.001734 2.7164533 -0.87761664 -10.220923 20.09844 20.54327 -27.25079 -22.144798 19.38896 -1.0922885 -14.203598 8.805421 15.825346 5.4548516 -9.362492 5.3574867 2.9566045 14.817686 21.651697 9.419906 7.285524 -14.765793 -10.2048235 -0.8192221 8.498842 5.11843 3.6916685 -2.342848 -2.2316837 -13.55713 4.552259 11.507825 -0.18120198 -0.3748477 13.329885 7.231236 10.919122 15.248746 6.249522 2.0457602 1.4583421 0.6584011 10.501586 9.450468 -15.444768 -4.358076 3.59195 0.27833298 7.1868925 -4.6792145 -14.096632 -1.4330329 -20.779774 1.3706486 -1.2983807 2.0612853 -15.000965 9.931207 0.2944362 7.694979 -11.658381 -7.1240964 8.060513 8.765656 4.8598356 1.8371958 -0.7317301 0.3446091 4.480989 -3.5832226 -6.3214226 -1.0632706 -1.8081378 -11.543019 -0.09308572 -1.0214566 -16.218193 5.6616445 18.528961 13.021913 3.1925125 5.119071 -9.892124 3.8995295 15.869211 -8.694715 4.4979634 -7.497672 -1.3941491 -10.684321 -9.285991 4.238459 -4.3342624 0.07090688 2.3496706 6.7867603 15.180633 -1.6347253 -3.158651 -2.6962614 3.5355835 14.409579 23.460157 -11.791793 -1.8937376 3.2823677 -10.366672 -5.5627155 -18.635218 -4.5228004 -6.120667 11.534267 14.72421 -4.6351047 3.497931 -0.8137074 11.185957 -5.221701 20.496315 -2.5634165 17.23467 -10.626703 -5.9496164 -18.625328 1.5425314 -3.5740988 7.100991 9.180398	Beta-casomorphin-7 (human) is a seven amino acid oligopeptide fragment of the human milk protein, beta-casein. It is an inhibitor of pancreatic elastase, 5-HT2-serotonin receptors, mu-opioid receptors and delta-opioid receptors. It has a role as a mu-opioid receptor antagonist, a delta-opioid receptor antagonist, a serotonergic antagonist, a human metabolite and an EC 3.4.21.36 (pancreatic elastase) inhibitor. It is a conjugate acid of a beta-casomorphin-7 (human)(1-).
70678585	9.536556 12.816679 -1.9119792 -15.182726 -12.078682 -11.52507 -10.471423 11.400307 -3.6472304 15.108953 12.106567 -19.821697 2.2788002 9.614758 -0.039355725 -19.844746 12.303408 0.47614774 -17.327602 2.8239164 -11.550844 -22.321812 -15.692206 -13.776472 -7.9437256 16.055796 4.8388376 20.73016 -6.751482 -22.939917 -13.4537325 -12.265218 2.5679836 17.270693 9.579251 6.054385 -2.3828747 19.994165 -0.3485022 18.558842 -11.512062 -8.011291 11.775483 -13.349971 -14.838119 4.1552153 1.4025192 -6.701043 -10.160913 2.4745688 16.489786 -7.1397448 13.838964 18.833963 9.716858 12.456299 7.8243113 -7.661643 -7.3120847 -1.0723567 15.028976 -11.448483 -9.262389 12.462017 -4.4108844 -5.1471915 8.867669 11.12243 5.6155314 -5.297401 5.7078013 5.886247 -23.982628 -9.16105 -6.06831 -6.7737074 -3.7767684 5.905331 8.075382 14.479075 0.40184397 -19.053247 -3.7830198 9.787603 5.002403 0.8261224 -0.16467133 11.819868 2.9387987 -7.306867 -7.6308985 9.712995 2.5027664 -3.5835252 -8.0548 11.734604 6.6884694 -0.29820257 -7.8361845 -3.333897 7.9249325 -21.53788 -16.948393 -9.737337 -6.2223825 3.1491225 4.0927634 -17.084084 0.13935018 16.42957 -7.996812 6.7670217 -17.656109 -6.2093043 10.767343 -0.37843993 10.751531 -12.913805 6.713203 17.485748 18.668858 -9.028258 -11.123979 -5.970954 3.8890233 -20.066372 17.160254 8.682737 1.2753949 12.812703 14.292226 -11.838258 -12.761109 -1.1388857 21.759039 10.371035 7.6451006 4.7223964 35.999496 12.838584 -9.749083 -2.0209053 -3.1205435 15.3387985 10.775324 -23.264418 -8.060907 10.682272 -8.859191 5.468759 1.3521568 -0.13771254 -31.800081 -6.927949 -4.732192 -1.3194096 20.790615 16.221115 16.143534 -10.984133 -18.192265 11.755857 -5.880195 -15.86457 1.6686541 -15.885061 13.497768 9.7073555 -12.046615 6.3037925 -1.098113 3.932185 6.1086235 2.7829313 2.2817688 -8.6181 10.250037 12.968909 0.75438786 -4.422523 14.054742 -1.6221309 -15.369683 -5.523331 12.170132 -5.7456226 -24.636795 20.79873 5.674526 12.375665 28.156752 22.391775 -1.0629555 -3.9861937 -11.180715 3.6199627 14.115654 3.534071 5.849392 -7.798017 -16.073025 -6.6349473 7.941083 21.25209 -10.619907 -3.6603222 11.231944 -0.54468817 9.937071 12.421921 -3.727913 15.256172 6.999483 -11.33569 20.438812 -7.1266384 -14.01318 -8.477655 7.070047 9.681032 10.437378 -9.737961 -14.585841 11.548203 -25.737162 -8.092336 13.035814 -3.3891969 -4.393963 -8.163531 1.8924519 8.978399 -6.4900002 -23.602985 12.183498 6.7876987 22.930513 -7.946967 3.7083783 -6.1776996 10.977934 2.3192594 -17.481667 1.0062977 -1.832567 -17.822481 5.895826 14.226406 -4.2287765 -4.3740444 22.54209 7.241885 -10.859629 5.2260375 -0.95893276 8.017591 22.223024 -7.3369064 0.7318542 -21.29523 4.53088 -19.33147 -4.9568653 7.5265584 -5.5697637 8.921096 1.2748932 -3.9827304 8.599549 -9.0668335 -10.428216 13.360711 22.254044 26.126867 11.262306 -1.8832263 6.630228 6.8137436 -14.113793 -13.384799 -15.1722 -3.387514 -5.072042 -9.42073 12.567956 -6.001897 -3.1991045 0.7993095 15.802508 -8.178369 26.974442 4.1933594 20.015982 0.6090881 -3.609345 -20.02289 8.94768 4.3777337 17.82765 15.149388	Cobalt-precorrin-5B(8-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5B; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-5B.
1046	-1.3534194 2.871526 -2.010423 -2.2231474 1.2808924 -3.5250375 -4.5633664 2.2500513 -0.8602657 2.4107513 1.4026964 -3.364205 0.9061748 0.94273067 0.9483851 -1.8227801 -0.22783938 0.11155097 -5.167242 1.6302118 -1.9514573 -0.8396279 -1.2667012 -1.70019 -1.0280416 -0.24729025 -1.0197055 2.2993455 -1.5084157 -3.173303 0.49661866 0.26224723 1.6811796 1.815762 0.65628195 0.6303381 1.2307997 1.2880788 1.535698 0.6162243 -2.3597848 1.5903231 0.33144528 -0.6600138 -2.8795629 -1.3993661 2.1739302 -1.7332594 -1.1818453 0.74801654 2.7019284 -0.6259891 2.0767436 1.702151 -0.36599183 0.19441366 -0.8417341 -1.9732528 -2.735048 -1.123568 0.16285948 -1.3508141 0.96278656 0.92778623 -2.6708844 1.1243215 0.14486472 0.44671646 -0.80229616 2.0658493 0.13197899 1.9180868 -3.0088158 -1.1708204 -2.0060449 1.104485 -2.73537 0.88856065 1.5559574 3.8913345 0.23892471 -0.97088933 0.53574157 1.0239092 -0.60866165 0.13257954 1.0054855 -0.52076995 1.710618 -0.8582234 -3.483862 -1.8895227 -0.84117174 0.6817299 -0.79426473 -0.5144171 -0.80367595 0.42779857 -1.8563365 -1.1507307 -0.44068748 -1.2666501 -1.9525323 -2.084117 1.3341312 -0.55495787 0.729285 -1.6779894 -0.9197719 1.295842 -0.23629835 -1.6336526 -1.9427773 -1.5613453 3.460172 -1.4680548 3.287247 2.292224 1.8601177 2.0913413 0.9160281 -2.1203282 -3.0047798 0.19289008 2.1523287 -2.1314766 4.779397 1.9301033 1.9614601 0.3170686 2.6730716 0.96881765 -3.1476343 1.7260965 4.25737 1.1510179 -0.4271621 -2.102353 2.9636002 3.199147 0.81654584 -0.1473783 -0.10940514 1.5365536 2.9293237 -4.3199325 -0.83882564 1.5486648 -4.7601438 0.47487652 3.7108965 -0.44941583 -4.149117 -0.328488 -0.10763694 -1.214468 2.3746088 0.349365 1.3714316 -3.4211195 -0.64969134 -0.3763681 -2.2850318 -0.9605908 1.4269272 -4.025345 5.5673428 0.9967679 -0.4946932 -1.413944 -1.3586296 -2.2970715 4.2644525 -0.46326584 1.4223584 -2.4375722 0.4990599 -0.39425695 -0.6765625 -1.0017802 1.7804309 -1.1738646 -1.1309725 -1.3968008 3.20035 -0.6841829 -2.5707715 1.02768 -1.1953249 -0.43328482 6.797504 -0.08002737 -0.34765163 -0.6155664 -2.3143308 -1.1921318 0.39108843 -1.0462836 0.31285945 -1.36817 0.7926184 -3.7934709 0.34072506 2.3788438 -1.1929917 2.2591388 1.1851255 1.0047946 4.2519064 3.2617733 0.851141 3.0558772 2.2174418 2.988497 2.4799864 2.1730301 -0.920273 1.5044277 -0.8919619 0.2179312 1.2831362 -5.6804786 -3.7021878 -0.80502236 -2.5360272 1.0717769 2.0547328 -2.8244612 0.46651828 -1.8482379 -1.8992796 2.7823696 -0.32602438 -1.3544223 0.1459616 3.0225437 0.0775606 -0.46942195 1.8537092 0.14914471 0.87566954 -1.9156116 -3.0912766 0.583262 0.4480223 -1.9982402 3.1959581 1.0325406 -1.3959283 -0.8356418 2.5350695 0.4761719 1.1450671 -0.39401075 -1.471997 2.8392556 1.5975796 -3.2017996 -0.060246542 -2.2735379 -0.8396731 -1.561309 -1.828597 2.0112553 -1.2718062 -0.11184014 -1.9445198 1.6013108 0.7236017 1.515288 -0.810655 0.32044926 2.8844988 3.4555066 4.103589 -2.702472 1.7932954 0.72224236 -1.9345986 0.12075569 -0.8855587 -2.5727007 -0.21636528 1.2068002 1.3879241 -2.4419878 1.7861412 -1.3356451 -0.45355988 -2.690248 3.1335013 0.6319665 0.7307149 -0.9528998 0.5559642 -1.9447609 1.0715083 1.3314157 0.8018865 1.6901816	Pyrazinecarboxamide is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of pyrazinoic acid (pyrazine-2-carboxylic acid) with ammonia. A prodrug for pyrazinoic acid, pyrazinecarboxamide is used as part of multidrug regimens for the treatment of tuberculosis. It has a role as an antitubercular agent and a prodrug. It is a member of pyrazines, a N-acylammonia and a monocarboxylic acid amide.
91860936	-6.0230017 10.593967 5.7613316 -1.5198315 0.70991814 -32.296192 4.268233 -1.3495276 19.391188 7.7220554 -0.45083854 -7.761381 -15.839309 9.944038 8.486576 -4.1052127 9.211826 -15.287009 -38.717327 18.233957 -9.812961 -25.98907 -18.499483 -7.9148917 -13.959144 3.4648795 4.643822 10.359728 2.7841597 -10.609235 4.5106354 -3.5580344 4.6680484 14.641847 27.474257 0.62100077 -8.822553 16.850424 4.043107 0.5686817 -17.361912 7.350789 -3.1229038 1.3963242 -5.169502 -0.6942174 -1.6982007 11.812428 -1.6035966 34.884605 12.061221 -5.3203063 17.183975 2.7381687 25.883718 0.31036466 -6.59735 17.081663 -6.1507087 -3.6550348 7.859721 -11.6824 2.557435 8.901075 -11.001546 0.7100204 8.259357 6.9633503 -1.0275341 -12.233236 1.2967674 7.4077663 -19.11802 6.777601 -0.54885924 -11.420343 -29.151917 17.68882 -0.372469 4.33498 -17.382576 -11.817865 -9.516747 5.4963436 9.866926 -4.7275867 14.431238 3.7806087 13.58719 -5.1680717 -2.8918417 0.3135162 -0.6920366 7.083163 -3.876469 -7.2509303 14.301369 4.7713947 0.6449736 -6.472158 16.530706 -2.1351933 -22.674871 -1.0194781 15.194635 6.457624 -3.4010909 1.6523905 2.362833 9.212845 -13.154897 10.126768 5.4753323 -2.9412577 23.74616 -16.20767 -6.19084 9.698856 16.575417 13.414989 14.672499 5.7968335 -17.650763 -6.2818155 11.796976 -31.868551 27.937141 13.440579 -20.718348 13.76219 0.17487974 7.8510723 -22.193203 28.63847 34.424896 6.904293 7.5515475 -6.1016574 27.13674 23.06012 -13.254956 -0.92527014 5.4734554 7.7167344 35.67393 -13.1537285 -12.598873 27.088581 -21.328108 2.937369 13.391784 6.9797173 -16.268179 7.543792 0.5788336 7.859787 30.469387 16.186325 32.939537 -7.826854 -30.956005 1.7548112 -14.948555 -1.0499338 9.60804 -4.45127 45.13879 13.646885 -19.521645 -0.24942005 13.483194 19.235586 13.407089 -2.566129 -5.608082 0.08465023 22.01798 22.176476 -5.6586466 -4.1554537 -17.491995 3.5079541 -16.28207 0.80066544 1.2989043 -6.2243524 3.6225834 -12.482874 6.164196 -1.0851753 11.301322 8.761428 4.7674513 10.804945 1.9006376 11.216528 3.3995447 1.7577709 3.9631367 4.062236 1.0560044 -2.8879354 8.957478 22.705235 8.028283 -1.3431863 -2.97518 1.4154243 -0.523052 12.652038 3.273275 -4.583172 -11.855866 -6.3160033 -8.355996 14.197685 -3.607943 0.23081109 7.550379 -9.155764 -3.3671908 -0.3355095 -1.9335121 15.859145 -7.1954064 -15.313683 -15.742586 5.9931293 6.716464 8.836468 -0.4079383 4.165276 3.590488 2.0400975 -3.8655038 2.590157 16.549137 -1.7678775 -23.17057 -10.47519 -4.876634 -1.1255145 -1.0090849 -4.799631 13.512464 3.947372 3.3492148 -11.414946 -4.779995 -4.117172 6.31933 5.650443 -10.533481 10.143949 9.918208 13.342955 0.73518384 -23.52184 -9.837336 6.664673 -11.553836 -10.444506 3.3868768 -2.6359634 3.1078131 -5.9904094 11.247252 9.9935665 17.64545 -3.9779022 1.9338732 -0.12403942 2.6685042 2.238505 24.508003 21.990664 -3.4373496 -10.812768 12.180886 11.264117 -0.9074504 -3.955637 4.8392425 1.4942272 16.045052 -14.909543 -9.598495 -6.167084 20.263891 5.645747 9.326724 -10.812875 28.55366 -3.505579 6.4646883 -25.811062 -4.5213623 -6.1362495 13.748043 6.368814	Alpha-L-Fucp-(1->3)-[beta-D-Galp(1->4)]-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is an amino tetrasaccharide that is 2-acetamido-3-O-(2-acetamido-beta-D-glucopyranosyl)-2-deoxy-alpha-D-galactopyranose in which the 2-acetamido-beta-D-glucopyranosyl moiety has been glycosylated at positions 3 and 4 by alpha-L-fucosyl and beta-D-galactopyranosyl groups, respectively. It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc and an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
23724663	-2.1010115 9.295668 0.41815075 -3.980714 0.09419449 -17.970041 -6.683642 4.6408234 2.9968052 3.1361108 6.2331305 -10.716692 -3.4218311 12.007963 6.4169054 -3.7240117 6.6912837 -1.7310554 -21.999693 10.127807 -6.8250813 -10.68492 -4.643839 -10.327587 -3.79111 0.20507467 -0.72954893 10.975451 -3.1972406 -7.685254 -0.061009943 -0.6253231 5.9117484 7.30093 8.009305 5.17467 -1.440806 9.059948 2.075858 1.1424859 -6.920864 6.4662037 -0.5561672 -6.756202 -0.69030035 -4.024539 7.0173616 -1.6181569 -0.62813306 12.932977 11.209357 -0.49247265 7.5222096 5.7075577 5.392002 0.4351279 -5.2530465 -3.3203037 -5.9406023 -0.8860338 -0.42941964 -4.665289 -3.6759167 4.78287 -4.4689946 2.2792673 2.413641 2.5439186 0.58920634 1.2862852 2.3661993 2.748437 -5.2081685 4.819069 -2.1849463 -5.89018 -14.926688 14.798786 6.130614 9.802457 -2.6570714 -9.444548 -1.3234441 1.5840068 2.9795332 -1.6692189 2.3366408 0.52797985 12.338986 -6.663557 -3.0432875 -7.4985337 0.17161936 2.9954448 2.0400848 -2.069851 6.215689 -0.5363195 -3.7085586 -1.441927 0.19007704 -6.655741 -12.259144 -3.6505322 6.7810087 3.6117134 0.29778692 -7.6453867 2.738492 4.326764 -6.0611815 -0.929991 -4.7612743 -2.6448267 12.790591 -7.1281743 1.2775292 3.0658937 6.6674104 9.650172 7.984262 -0.55306673 -9.736789 -4.213114 10.497646 -16.780487 12.999171 10.411674 -7.3187513 5.658189 5.614176 2.7382154 -11.411858 8.964793 19.093098 7.555895 -0.0044445544 -4.8849072 9.092534 12.840235 -6.063884 -1.2555107 -1.1255534 6.94098 20.913593 -11.767985 -4.720625 7.6027884 -10.720289 2.8099136 14.4040365 -2.7798626 -17.14418 3.1654131 -3.3373268 4.7622786 13.49589 5.3205423 11.581852 -11.134842 -12.225311 0.9878111 -6.544066 -4.858748 10.9652 -5.2742734 23.960827 9.315251 -8.923828 -2.538569 4.9113994 5.781585 10.242454 -2.334106 1.2731438 -1.9482256 11.472534 6.109346 -6.996365 0.6780314 2.9380927 -0.81518704 -13.378783 -2.4035199 5.01279 -1.352948 -6.3538165 0.21215594 -0.84597254 -0.6092525 10.408841 0.4483415 2.9004564 1.9939536 -5.6968513 -0.32822716 6.6758857 1.2472811 -0.9974176 -0.9498035 -2.2098415 -9.72566 3.2864113 9.30253 2.1569488 1.0411687 -1.832728 -0.39729226 6.0930333 6.8141294 -1.6169984 5.377534 -1.0005054 -1.7142218 4.8597674 5.870964 -4.4326754 2.2382088 2.9625304 -5.9676313 1.2859519 -7.966459 -9.372454 1.603271 -9.649419 -3.096843 4.4162273 0.06429911 3.3071983 -3.034894 3.8094738 11.1231 2.7814445 -4.247232 -5.559437 0.29815808 4.686617 0.28090966 -6.3162766 -4.5099626 -0.5721017 -6.905933 -5.9309773 0.28252906 3.5676672 -3.76283 5.5813518 -3.003105 -6.606506 0.42735416 4.171605 6.6274204 1.1046965 -0.007838711 -1.7106228 3.6840284 4.5577636 -11.316903 -1.4593538 -6.9092183 -4.502245 -8.447321 -3.9476147 4.774277 -6.670384 -1.900872 -0.3469128 1.7394712 2.8397896 3.4687703 2.6674123 -1.7229884 2.8660293 10.4585495 18.16699 4.079483 1.887347 0.6326843 3.5530982 1.4942757 -9.251318 -9.506371 -4.50103 7.370108 7.625112 -7.1190133 3.0613286 -3.981633 12.656976 2.073783 4.756219 -0.8942295 16.936653 -3.5526373 5.0181193 -11.17476 1.3746097 -2.749652 5.3306746 9.480375	Formononetin 7-O-glucoside-6''-O-malonate is a glycosyloxyisoflavone that is formononetin attached to a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a malonate ester, a monosaccharide derivative and a member of 4'-methoxyisoflavones. It derives from a formononetin.
10459657	-0.6367854 4.395858 -5.690911 -4.172632 -2.88003 -11.498316 -7.4165277 3.2159922 0.13793492 5.5180583 11.718492 -11.485177 2.300849 17.928154 12.438494 -2.2619119 12.959978 1.2809931 -19.09897 2.8143976 -4.1017985 -14.321884 -1.0040402 -7.749184 1.2854904 -0.54654986 0.8402603 18.474203 -3.4890575 -5.4317102 -0.52813846 -2.1705906 6.448181 6.2231536 5.1711864 4.721922 1.2012861 3.3245015 0.4970213 -6.918227 0.5392519 1.4350636 2.9923766 -16.255957 2.7669528 -5.317353 10.7062845 -7.5161166 4.2933245 11.00217 9.943546 -3.2144558 9.390684 9.31181 -1.9912322 8.086671 -12.709274 -5.5213585 -4.9574695 -3.7737846 1.5148925 -5.786541 -5.1308403 5.8538218 -3.135864 -4.0031734 5.630947 5.871076 -2.2278976 7.9870424 4.495561 -2.053911 -5.1517577 -0.082318656 -0.39520857 -8.306254 -9.887659 16.012499 14.755631 9.68631 1.4598995 -5.733866 -2.2872508 2.1999357 2.8581626 -3.9326513 -1.1797876 -8.745689 14.74571 -5.4512625 0.21910752 -8.003543 -0.40679425 -1.9416308 2.7294219 4.724196 2.732945 3.2383995 -7.81038 -2.799882 0.60034937 -16.107534 -13.780457 -3.3498094 9.578955 5.4983907 -2.2574975 -6.6391335 3.210563 -2.1098516 -7.6957307 -1.5638428 -5.2294683 -2.0629015 10.759538 -7.704748 0.7851911 -4.521229 6.2202682 14.8043585 8.209117 0.82657164 -3.8801904 -2.200145 14.90226 -14.217415 11.271557 7.446761 -7.723673 7.9207177 4.541438 1.5388861 -15.448712 1.0260476 19.50789 9.566285 -2.7752745 -2.2623324 8.96514 15.792192 -8.55553 -3.7966154 -3.6436546 9.588062 12.761667 -14.933982 -5.256781 -1.0409657 -12.874377 0.60008955 8.970989 -6.973007 -25.904636 6.817038 -3.0811229 0.15213722 10.047556 4.5591793 1.2041727 -12.92347 -6.089219 3.3095574 -1.669678 -7.7679543 9.075457 -3.0275416 16.681612 9.785672 -7.615144 -9.463985 -0.736478 8.24529 8.387093 -1.7942705 -0.47002453 -4.058129 5.806242 4.8249702 -5.8669133 6.701392 5.9565077 -2.2920127 -17.213919 -8.202073 7.5948744 -3.540039 -13.544868 7.0700235 0.4583609 3.7856045 6.09785 2.5654998 2.31576 0.49007532 -8.032245 -2.056443 10.815736 -5.066834 -0.72648877 0.71335465 4.5713096 -13.723354 5.113573 7.4487634 -1.9428883 -0.18356791 0.80785537 -7.1421256 7.67792 1.0296253 -4.899422 12.214162 0.17781071 -6.492305 7.1248474 0.3229444 1.0021707 4.2199225 0.042009115 -4.804678 5.4076285 -11.734548 -8.315649 -0.5457446 -9.476984 -2.4370508 8.571686 -3.7838893 5.1564636 -5.2611327 9.080061 12.559699 5.9510784 -5.437642 -3.291727 0.169627 -2.9341478 -0.9426623 -1.0043056 -11.332637 -0.610313 -8.706701 -10.707786 0.15824942 0.51342773 -3.015381 4.3216877 0.46176302 -4.720069 0.57162917 2.7288601 11.196598 3.7140489 1.7161089 -3.3980188 -1.7384386 6.599714 -9.810152 1.4754062 -8.592321 -2.1935253 -9.950167 -9.702214 5.7622066 -12.672438 1.2493852 2.1524744 3.1038864 3.4591315 6.030496 5.7652855 -5.22248 -0.10301921 19.311375 12.166654 -3.219244 6.991503 11.044585 2.9676535 -2.8353431 -19.935806 -6.2167616 -9.422015 10.780487 10.281101 -9.683194 -0.35942107 0.7863132 15.46425 5.2197814 2.9232202 2.1397023 13.746085 -0.59580576 -0.090679586 -11.182769 7.6155868 -4.0705223 4.309567 7.115956	Eriosemaone C is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 2', 3', and 6', a 2,4-dihyroxyphenyl group at position 5', a prenyl group at position 8 and a gem-dimethylpyran ring fused across positions 6 and 7. It has a role as a metabolite. It is a trihydroxyflavanone, an extended flavonoid, a member of resorcinols and a pyranochromane.
12686027	0.14175126 1.5189259 -0.70157504 -2.9028916 1.0620171 3.5221455 -0.3801493 -1.2758701 -1.8127604 1.5894957 2.2258942 -2.0671022 -1.2866454 3.5907478 -0.5293965 -3.5628793 0.7255716 1.9142878 -7.2759047 3.147121 -3.1918306 -1.5781436 -1.6316035 -5.713966 -6.2116165 1.9771206 -2.2443948 8.603783 -3.2045135 -3.0563004 0.12840343 0.63575375 -0.6292186 6.7718854 5.9939723 0.391834 -0.5003874 12.270368 -3.8505287 -1.9527534 -2.560973 -1.6377237 -1.1954371 -3.2640154 -5.551696 -1.9814124 2.4715283 -2.8721447 0.15504228 3.697772 5.538685 -3.0133367 2.7644117 -1.0024396 1.669415 -0.89336795 0.17551638 -1.7636065 -1.3964654 -4.8510833 -0.4715873 -4.3757677 2.0749755 8.419276 2.7942748 0.2941359 1.2857804 -5.2027845 2.9112544 1.2481309 -0.78713036 2.072369 -3.552875 3.4746497 -2.7064147 3.10819 -3.259353 6.0612516 0.46777138 0.70407784 -3.7416985 -1.5218842 -0.41011932 -0.21692541 -0.4624576 -1.5804417 1.1241608 3.5780995 13.933282 -1.2352663 -3.9077425 0.65477777 1.9814284 -1.2627496 -3.0092335 -0.88111377 3.009365 -3.6480796 5.770909 4.5890975 5.0826764 1.2524301 -0.03319627 -3.4218676 -4.8878274 2.9729996 4.793478 -4.536542 0.30204618 12.7627535 -7.7168584 2.9740877 -9.165206 1.0351557 2.690171 1.2017449 -1.1068729 0.09790994 -0.71459633 5.918768 6.2754097 -0.41836083 -5.370226 0.6490109 1.9448259 -15.500944 11.347554 4.452741 -0.23396721 7.602465 8.617219 -8.683643 -3.85394 7.780065 4.521439 3.4840674 0.49999237 2.0421996 8.200269 1.3103529 -5.386608 4.761932 -0.57904947 0.03718838 7.061061 -9.435066 -3.4688246 9.880598 -6.5743237 1.5407648 1.9878504 1.636269 0.63093615 1.4692256 -5.830786 4.551139 3.1021883 8.053174 9.2089405 -2.020506 -5.631403 -2.2236829 -6.456473 -1.5835257 6.6425195 -1.4268458 5.685832 5.6393557 -5.3520927 5.9811 8.994017 6.4056463 1.8221897 -2.4641554 0.098591276 -4.6584334 10.68615 3.2775533 -5.8576217 -7.322533 -0.33350098 1.3357506 -1.6897731 -2.3889155 2.6225252 3.6095347 -2.8969166 4.347893 1.8907663 2.2627292 4.1942563 5.7865543 -1.5822339 -0.67769223 1.5419981 -2.2894783 -1.4062734 2.4735432 2.451822 2.5358405 -6.542777 1.7029594 1.458497 4.0748715 2.34831 -2.9086006 -3.020514 0.6668664 -2.7572942 3.6066494 -5.441333 -3.7093349 0.9442372 -5.456222 0.60251546 3.7393713 -3.9477403 5.3383183 2.0526187 2.9221697 1.84883 0.74333304 -2.7836757 -0.060400277 -10.688882 -2.1974607 -0.3023538 -0.46790868 0.7522878 0.32066897 2.3573294 4.9164186 -2.724111 -4.7137575 1.214299 3.4601376 5.322482 1.6673565 -4.407122 0.59586847 6.9522505 1.3092833 1.7967204 -2.5200996 1.5072567 -1.4817547 3.9294803 -1.916903 -3.29043 1.9198511 -0.14968842 0.58569777 7.729561 0.0785817 -1.370822 0.43018338 1.7293867 -6.8536496 -0.35262024 -3.4941354 0.8037108 -1.5302961 -1.7504047 -3.1798813 9.573991 -2.1339488 -1.3050928 -0.1695038 -0.5671283 -3.008861 -3.0766463 -1.491385 6.253672 -1.5109518 7.4759164 4.2182994 -2.2632253 -5.6059594 1.0362093 -0.2923836 -0.74826455 -2.9723892 -6.156289 -1.9068968 6.714862 0.9650079 2.310358 -1.7974327 1.7689034 1.8837901 1.2496016 1.571241 6.3332815 -2.3598914 7.4370747 -5.599835 -2.489761 4.16604 1.7613918 3.0400808	2,2-dimethyl-3,6,9,12,15-pentaoxa-2-silahexadecane is a polyether that is tetraethylene glycol in which the terminal hydroxy hydrogens are replaced by methyl and trimethylsilyl groups. It is a silyl ether and a polyether. It derives from a tetraethylene glycol.
91826532	5.3231463 8.89712 3.8613794 -9.273158 6.4623227 -9.218697 -4.0691977 8.706821 -6.291942 5.232875 11.923099 -11.7722845 2.6381888 -0.5542296 -1.8368014 -7.92325 -2.3971026 7.5797167 -17.902115 0.7132362 -8.525073 -8.008236 -0.5408854 -15.82602 -7.2927523 10.316218 -1.0884 14.483199 -9.471219 -11.569123 0.28473637 -8.564611 -3.2968805 8.363958 11.624589 9.310902 -6.267797 23.14721 -1.8249038 9.835361 -6.152508 -10.287705 -3.3240461 -6.811493 -17.217388 0.9199182 0.35340205 3.0660043 -0.58374345 6.4416976 13.894165 2.8033743 10.1631155 5.8422976 10.677895 -11.450306 2.6335404 -3.22677 -3.168722 -6.4842095 -1.6989458 -16.233425 4.2496395 18.12166 6.8384137 2.9833198 1.1063453 -3.7804904 8.5603075 -3.3204656 -1.0752497 0.49412844 -9.733372 9.798398 -2.250015 2.2847552 -7.6580057 8.861424 2.4334207 5.625776 -9.028221 -2.8034823 -1.0414165 8.750682 2.2507749 -0.5060267 8.447222 7.4580092 19.289354 -7.8846474 1.0349835 8.610221 9.541568 -2.1469867 -2.4001756 0.9343531 8.243247 -1.3327384 10.314209 10.195873 9.322124 7.1698484 -5.9967294 -1.052566 -17.061024 5.396291 3.1485353 -3.8514605 5.985418 17.31258 -9.310236 4.6198545 -14.729987 -2.0206604 5.917071 5.6024427 -2.991317 4.8431077 8.905131 11.36005 18.85042 3.0675488 -12.76431 -0.74962693 6.3096013 -28.110903 16.206009 19.604479 3.5546374 13.372957 16.741508 -10.03896 -8.47136 8.385997 12.233072 0.09952012 7.830395 4.995867 22.417091 2.2809825 -10.094612 2.042684 -0.9897318 6.614602 20.042953 -22.85382 -4.1342783 19.1568 -13.403934 2.7650027 7.108 1.5003428 -14.914913 2.7773113 -8.267402 7.6044083 9.169368 18.193727 24.78202 -2.6720977 -15.62958 5.8627105 -11.498431 -11.904217 13.158923 -1.6462692 10.571446 15.502323 -9.621082 12.156713 11.643708 17.174961 -0.8768788 3.0430741 -3.7902637 -1.9121435 25.80962 8.441839 -15.645247 -19.37495 2.513195 3.174797 -8.7617 -2.3392806 10.9458 6.4120197 -5.571134 3.5795932 5.999142 11.596232 7.0718136 22.500605 -2.3468597 -2.0665314 -1.166111 -0.333669 2.38793 10.687389 4.9063134 2.7992642 -13.1168995 -2.9986129 5.397563 6.39054 5.4351363 -6.7698455 1.5596685 0.5515513 2.19852 5.1110444 -7.9216723 -3.0104158 5.377377 -12.05043 -2.6715841 1.5221603 -8.892743 0.34318942 17.142237 -3.698102 -5.422144 8.891079 -9.360889 6.3471603 -26.145428 -0.072805375 -8.456776 0.6563447 -7.1213365 8.475276 4.3609047 6.45022 -8.562005 -10.386234 4.124976 2.019181 19.292963 -0.9881936 -8.8076105 0.66093373 -0.2930828 -1.7242733 6.083885 -5.974311 6.7932887 2.9352405 3.1584384 -1.9832624 -3.713949 9.802991 6.9186363 1.9258777 0.11266409 0.4053232 2.3040333 -2.5406296 8.015785 -11.592983 -8.927187 -7.176492 5.4579697 -8.848119 -0.3078448 -9.109879 13.903399 -0.6552911 0.25679487 -9.205105 11.071397 -5.7750316 -7.886934 -3.650875 6.9263043 3.0310338 6.1803718 17.550894 -5.5315695 -10.184275 10.098934 -5.603811 -4.0839195 -4.0463448 -7.177717 -2.388815 13.039367 5.1096797 5.560404 -4.860529 8.005589 4.956902 15.409184 5.529865 10.754209 -3.7078505 8.983697 -12.971865 2.0989287 3.410477 7.07616 9.851701	1-tridecanoyl-2-undecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are tridecanoyl and undecanoyl respectively. It derives from a tridecanoic acid and an undecanoic acid.
54687215	-3.0433877 5.3765597 -1.4380587 -3.4141195 -0.56109107 -8.695863 -5.214173 2.6165512 -3.0652952 0.4392211 4.224961 -7.0443826 1.1282141 6.5882096 2.3795288 -0.91465896 0.7536127 0.7962481 -9.429573 4.285733 -5.5882397 -2.661186 1.2049439 -6.101038 -0.52947116 -2.1378872 -0.9798293 7.402025 -2.542835 -5.137356 -0.6558153 -3.8301086 0.20385087 3.6622524 2.3947432 4.6019063 1.0831826 2.8671725 -1.7314411 0.58621126 -2.3597014 1.6339277 0.6668912 -4.85131 -5.046784 -2.9621804 5.656518 -0.9423283 0.80203545 5.0340996 7.229409 0.59266675 1.4025738 1.7082057 -2.1186175 -2.137122 -1.3780359 -4.3396783 -4.1377783 -0.9654944 -3.827248 -1.7691764 1.5885962 4.346033 -1.5421339 2.3207526 0.64809954 1.8395144 -0.13702726 1.3547645 0.64871216 5.731759 -4.1048827 0.93671316 -3.1473646 -2.251117 -5.4985304 7.053321 4.7011986 7.8407307 0.72027224 -2.5354812 0.32815337 1.9712873 -1.0190493 -3.1188867 2.7059712 -0.949965 8.706961 -2.739449 -1.5272969 -5.807928 -0.25838262 2.1136355 -0.14166906 2.7471972 -0.33405587 0.27921575 -5.8560805 -0.18111375 -1.0184302 -2.7670193 -5.338681 -2.82138 2.1847994 -0.06916538 -0.94750386 -3.6975577 -0.45942044 2.3713157 -3.130317 -6.6908345 -5.2457137 -1.1040086 4.927009 -2.1541405 3.5128913 1.2989246 0.8109621 5.4046264 2.3345144 -0.20605646 -5.6222258 -2.2927723 6.4029355 -7.2697678 7.0523047 7.791293 0.7035181 1.2729743 7.1315556 -0.7653454 -8.461096 2.0791974 6.8735776 1.9930943 -2.2737536 -2.4397616 4.4571056 4.621595 -3.706923 -1.681985 -1.5040363 3.9468699 10.626043 -7.055685 -0.20144261 2.0326648 -5.2049155 1.000943 6.5269175 -3.9253497 -13.718704 2.0202804 -0.55991095 -0.078279674 4.132029 0.72450477 2.4961731 -7.859196 -1.8179606 0.07576971 -3.8665452 -4.721984 2.9453247 -3.4887085 10.44747 3.659579 -2.7224538 -2.6140125 -1.4137825 1.1136861 4.9167247 -0.06655958 2.0852203 -4.0489907 5.288213 1.7636921 -6.286807 -2.3669837 5.6902905 -0.8662631 -5.496724 -0.3981105 4.9977827 -0.40048653 -6.891202 4.2519555 0.1931611 2.2472246 7.4857607 2.574503 0.48993006 -2.9460368 -4.6328926 -2.4220617 5.312425 0.45553285 -1.3944204 -1.0791856 -0.12560362 -6.5237746 3.4379141 3.8494973 1.4917613 0.85974365 1.9489446 -2.3610473 5.5857778 3.2507312 0.5570632 3.3970594 0.06724915 1.3859812 3.0160167 1.3562794 -2.5836856 2.9998178 0.5152694 -2.4436765 0.79767567 -6.254066 -5.4751554 -2.0483248 -9.46774 0.31409472 3.366238 -0.9672678 -2.3069203 -2.0662959 3.9409 8.826114 0.5197899 -2.6946511 -0.07973868 -0.50324196 0.47489893 0.5547354 -0.30414665 -1.6626883 0.13248023 -2.7489092 -1.9110231 -0.4258887 1.021494 -2.2490873 1.4462306 -0.20958567 -4.2845993 1.8366997 4.205588 5.571966 1.4625254 0.067378685 -3.2942162 0.29560944 3.6883748 -3.6140037 0.3948305 -2.4085462 -0.060746998 -3.0797389 -4.877526 2.2931154 -4.406046 0.39212447 -1.8428876 0.746112 1.5046322 2.163095 2.089899 -3.7826858 -0.6294838 7.6663976 9.288756 -1.7301619 3.17526 2.7662914 -0.0214144 -2.7806656 -7.4979196 -5.2588086 -4.745356 6.199608 5.0116343 -1.0460719 2.4995558 -1.7518528 4.92816 -0.64924836 2.8544776 1.3956313 6.912539 -5.718772 0.53439856 -6.5517006 0.085758775 -1.1462901 0.672651 3.318264	SPF-32629A is a carboxylic ester obtained by the formal condensation of the secondary hydroxy group of 4-hydroxy-6-[hydroxy(phenyl)methyl]pyridin-2(1H)-one with 3-methylbutanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has a role as an antimicrobial agent, an EC 3.4.21.39 (chymase) inhibitor and a Penicillium metabolite. It is a carboxylic ester, a pyridone and a monohydroxypyridine.
15942308	1.9249992 2.0300934 -2.1833158 1.3662548 -1.1642728 -5.374354 -0.120789036 1.8738666 1.456475 4.6877155 8.022749 -5.956463 -3.6260734 2.3013413 2.1435664 -8.01984 -3.1848664 -2.3436599 -6.2348485 3.4340062 -7.8516574 0.20599152 -2.125486 0.558014 -0.75983864 -1.4379877 0.064843535 -0.4630671 -6.0188704 -0.7747203 -4.6430883 -3.1473098 -0.78438526 4.0332794 0.8682263 1.3329351 -2.3337078 4.335042 -1.6890638 3.628631 -2.0883827 -3.4220116 -1.133194 3.143767 -1.3341205 3.2753053 7.7397213 -6.9863176 -7.5262485 -0.033443034 4.9400454 1.9708529 7.413915 5.993339 1.4897218 5.507215 -3.5038686 1.1072218 -5.3292403 -2.362775 8.053887 -1.4064571 -1.4191424 -2.75576 -4.1896157 1.5163074 3.4432197 6.428747 -1.0017596 0.3622958 3.1235964 -5.038061 -3.3899367 -2.7739766 -1.2460604 -5.682016 -2.5853734 1.5245066 9.378621 6.337516 2.0605133 -5.7011294 -7.205687 2.1439495 -2.053919 -4.0547423 -2.3063664 7.1742086 4.154095 4.4284654 -0.44566476 -0.90455616 -7.102455 1.528907 -5.016709 4.4252973 10.869765 -2.807808 -0.9935963 3.2164056 -0.99615926 -0.70903003 -7.5595856 2.8225408 -1.0518043 -2.729811 -0.95430386 -0.5770191 3.8682637 -1.8607646 -10.922059 2.988789 5.9615273 -1.1522895 5.1067543 3.74725 -0.32242703 -4.96225 -2.9417605 5.4768333 8.159591 -3.2484465 -7.2128043 -5.3924966 0.18978307 0.39986965 5.0952263 -1.6408675 0.97933507 3.0773516 1.1771932 -1.0811942 0.8354847 0.5662337 0.30342004 -1.3642513 11.283562 -2.758368 2.1573825 1.0844355 -4.4201694 -0.57237065 -0.43839964 -1.1716357 7.2688684 2.6886985 -3.0612388 5.3045144 3.1967225 -1.4214628 3.8761268 -4.9662967 -0.81558126 -5.1266413 0.31827658 2.3859143 4.694129 -1.5115075 -1.510846 5.1171794 0.58469325 0.62445784 -6.566145 4.761902 3.2247105 -6.0926046 3.9781663 0.01953061 -5.4581075 -1.1282324 5.103992 1.1490407 3.838375 0.27097046 0.45708904 1.5805593 6.6195235 8.106675 3.2168493 -2.2269943 -0.43764484 7.1303596 -2.0031366 -3.6781747 -0.7371456 1.555753 -1.678148 3.9864063 7.186011 0.7595935 4.861674 8.505335 2.9029768 5.080078 -6.3182473 -1.8000207 7.207369 0.15305585 -1.3729188 0.18799958 -4.784441 -9.6322975 7.621229 9.392949 1.2748209 2.3797278 1.5301181 2.6939642 5.355559 9.33968 -6.0805 2.33217 -2.2464194 1.9150894 2.6660612 -2.439886 -0.27150074 -1.3002005 -2.2905767 -0.5821947 -2.8065023 -6.6139603 -2.8741539 4.428278 -0.9207057 -8.817469 2.3456156 -0.6193931 4.7142706 -0.66719025 3.7328181 8.437189 0.9780337 6.513981 1.7272047 0.6611285 2.3530052 0.020081103 -0.47259367 -0.8477607 3.9124098 -5.610517 -5.124246 1.5734165 -0.6621381 0.056810476 6.963459 0.47142082 -3.5362012 -2.083607 0.025614947 3.9101408 3.3983035 3.9008098 -4.255123 0.23794568 0.14134532 -4.7391176 4.7577276 0.4213498 4.1831923 -1.4199104 4.6719003 2.5320919 0.5464531 -3.8738954 -0.100602746 3.2842436 2.590767 4.919344 4.7658997 0.4300399 4.3935003 8.929358 8.953675 -2.1486 6.892404 -1.8472781 1.0075457 -1.930864 -3.0794554 -5.708125 -8.513837 4.235067 11.985933 -9.580214 3.1807683 -1.1192926 3.1180906 1.989033 11.884796 -6.7033715 8.094987 -4.6646376 -0.9390188 -6.064832 -5.5576825 3.3245463 10.239078 -1.1083874	Ferrous ammonium sulfate hexahydrate is a hydrate that is the hexahydrate form of ferrous ammonium sulfate. Acts as an iron ion donor for building Fe-S clusters in vitro. It is a hydrate and an iron molecular entity. It contains a ferrous ammonium sulfate (anhydrous).
49852396	-3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050888 -18.814167 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.470147 2.0028827 -7.3593216 3.0551581 -2.3432438 4.1032004 11.104005 21.169403 0.19313955 -6.791571 12.531484 3.3900175 0.27957857 -14.058364 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604293 12.765242 1.8578577 18.888317 0.13692938 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356168 1.573558 6.682793 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320815 5.235711 0.20912445 -8.515176 -20.865133 13.982512 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194479 -0.50835365 -0.63993895 4.3442273 -1.9256669 -6.2689633 10.866376 4.1968827 -0.30989927 -4.5699625 11.990113 -0.7918538 -17.53771 -0.68950176 11.661287 5.105915 -1.4943488 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235925 -0.11029625 5.890707 -15.353362 20.516407 26.683117 5.5546026 6.699165 -4.364278 19.973494 17.067009 -10.590508 0.04394277 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.1148357 -12.43861 5.012711 0.21614577 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042692 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.9727205 16.554815 16.061745 -3.8279226 -2.1670516 -13.540986 2.791122 -12.452092 0.31195474 1.3533102 -4.8303947 4.3246765 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937423 1.5452788 2.6700692 2.8579865 1.4173591 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276873 -2.8442116 0.79358363 -0.20725217 10.266161 2.808643 -2.8236964 -9.599148 -4.775314 -6.601723 10.438602 -3.0960484 0.46708816 6.4870367 -8.092991 -2.9375007 -1.3452017 -0.98474777 12.499078 -5.117874 -12.32497 -11.976738 3.8907154 5.6877527 5.9479184 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162158 13.570318 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291193 -2.8568513 10.682803 3.3170168 1.9003752 -8.680937 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.244109 9.2020035 6.9119062 12.634853 -2.5598238 1.4023803 1.0362085 1.3544111 1.3557963 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277057 -3.5611424 2.8585973 0.028369352 12.695848 -11.488305 -7.4234776 -4.991064 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-GalpNAc is an amino trisaccharide consisting of two D-galactose residues and an N-acetyl-D-galactosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide and a galactosamine oligosaccharide.
135409453	-1.0858068 4.5389733 -3.2928643 -1.7178445 2.977252 -5.455369 -8.104959 1.7646391 -7.4239845 5.0171504 7.676605 -9.747008 3.7781224 4.3587265 3.3106043 -2.0856302 3.0243652 0.8660238 -11.667107 4.5798597 -3.4336362 -0.57985866 0.77949 -7.4039106 -1.5971202 -0.22522305 -1.0854144 7.3691354 -6.286917 -5.6769514 -1.3463322 -0.49919298 1.8607336 3.9287333 1.9276493 3.1648583 -2.452416 5.576069 1.4298131 2.914408 -2.028224 0.05963762 -3.3550537 -1.7179039 -2.6159797 -3.4170659 4.1220417 -3.8850672 -0.8171345 2.8267453 4.64592 0.462466 3.5566669 3.5238862 0.8132264 -2.8318725 -4.001058 -3.887355 -4.300558 -2.8869157 -1.0402936 -2.6698833 0.22721627 4.2239504 0.38368657 2.041606 -0.34108302 0.24537078 -0.57930356 1.1176542 2.4053109 1.4050936 -5.031344 1.712048 -2.7272506 -1.2620418 -5.593351 4.217577 5.0125055 8.556244 -0.9939559 -3.4799712 -2.9021404 5.8458943 -1.0194478 -1.5069855 0.6737232 -1.0539101 8.621908 -2.7227592 -1.370936 0.49171907 -0.81446594 0.91394037 0.68105775 0.018423945 0.33785376 -2.8889773 -1.7019407 2.4963815 0.27722555 -0.5282954 -6.0054383 -1.9955194 2.7971876 0.995219 4.2902217 -4.9942017 0.43635005 5.5705323 -4.042431 -0.8251401 -6.8510404 -1.6112541 5.3585954 -3.6300685 3.127275 1.5475532 1.8413917 6.282718 4.6605697 -2.2328253 -3.8489275 -0.4513636 6.471218 -7.896081 6.7796445 7.46583 1.3922485 4.866098 7.982779 -3.4359827 -5.1796384 4.0415206 4.6060944 -0.857428 -1.343191 -4.5160623 5.1920323 5.4206243 -4.573254 -0.9805391 1.1299055 3.596265 10.6105385 -7.206491 -3.016336 4.8020124 -8.269837 2.4833364 5.883113 -0.9107797 -8.210527 1.0734913 -1.353672 0.59674764 4.549847 3.0484889 6.08732 -5.3657155 -4.838673 1.3370085 -3.2386432 -3.7498002 9.163274 -4.1508355 7.7260547 5.3163533 -2.422556 -1.9524424 -1.4486033 2.8665946 3.1118488 -1.0796286 2.4292097 -2.118318 5.8369694 1.7671292 -6.1326895 -5.9866815 6.3873353 -0.4743904 -3.7402909 -3.4692369 6.692007 -0.13358255 -6.28614 0.48221335 0.9195492 2.1549766 8.808145 2.3786147 0.50279516 -0.60926485 -5.936917 1.828876 3.9504075 -0.7520235 1.7405955 -1.8787512 -0.32584935 -8.958506 2.4871476 1.7979324 0.2105157 -0.16590667 0.39169657 -0.124922395 5.689505 3.1856444 -4.384068 6.891959 4.3051405 -2.914688 5.6981454 1.8134192 -2.4631221 1.9024282 0.5797045 -2.3200254 0.77997553 -4.5311613 -4.1709313 -1.095706 -10.267464 2.795314 2.571903 -5.6989007 -1.2654129 -1.0255601 -0.72050095 4.7352986 -0.63851476 -3.1683934 -1.6471716 2.227544 0.7199321 -0.903352 0.28588155 -0.9040899 2.7430525 -5.1791997 -0.22178665 -0.92636406 -0.27506992 -1.5093373 4.5792837 -0.40712458 -1.1714951 6.595376 2.5456843 3.1808972 2.4004595 1.7438394 -3.6549897 1.1340947 3.7876234 -7.5303416 -0.33389395 -5.1490192 1.53648 -5.1067333 -5.928467 -1.1846538 -3.352811 0.5551983 -0.6111783 2.8701863 2.607545 1.8914518 -2.195704 -2.9827747 2.267163 6.993089 5.26616 -2.3746068 3.0643134 4.4920616 3.4902835 -1.3278341 -6.5649853 -7.280123 -5.94067 3.023405 6.2751374 -2.8286493 5.1590214 -0.6186844 3.485206 -0.2863065 3.5540502 0.8394217 5.966929 -2.0811145 4.058496 -2.8161988 0.9775935 2.6198537 2.8374913 4.4454837	Tegaserod is a member of guanidines, a carboxamidine, a member of hydrazines and a member of indoles. It has a role as a serotonergic agonist and a gastrointestinal drug.
49852329	-1.6514452 3.1445584 -4.507483 -16.577774 -7.6306543 -6.6284738 -8.891258 7.0196033 -8.021945 13.8138485 14.750413 -12.76843 13.067285 11.320799 10.816672 -12.044753 10.2315 1.5204828 -25.95472 -9.559585 1.4324672 -11.090074 -4.7796516 -19.35697 -5.2479343 -2.3611574 5.151208 32.123398 -9.833737 -11.066046 -2.139563 -1.8930984 6.686755 4.993841 15.291108 9.733637 -1.0539014 9.076955 1.4486647 -0.96264404 10.381057 -6.5410123 -0.4253081 -16.1706 -12.165054 3.6646564 2.980336 0.97912264 -0.48041618 12.454244 14.07768 -6.8287387 16.267561 17.23066 8.167496 -3.4742742 -8.991291 -6.8707027 -3.1586876 -12.628608 6.2203445 -12.537056 -0.057635307 19.612125 -6.883775 4.4377275 5.469765 -6.1426187 13.050993 2.5190914 10.6991625 6.2588296 -18.609741 4.3730536 -7.1959977 -0.26805225 -13.703149 9.045514 11.509204 -5.477616 -10.636596 -1.1086271 -6.006104 7.522497 4.4789777 -0.23208249 0.5505469 -6.8218646 16.427887 -4.995323 -2.895366 4.2608695 16.99964 1.7910832 2.1429806 0.04315862 9.876965 1.664199 3.7765112 -3.0246546 5.1801996 -5.6484694 -16.385101 -9.004377 -6.2138324 9.921723 -1.62223 -5.7685256 11.458456 6.134627 -7.30954 3.8483424 -21.022722 -3.2856514 -3.6277819 -8.956629 -6.6846304 5.675771 10.324177 23.992899 17.407608 2.8015532 15.7750845 6.6306796 6.3159604 -29.344082 16.086872 17.428043 -5.37339 15.500025 11.810932 -4.046343 -19.482954 9.321362 19.521034 -1.4991755 -3.6341517 4.9763317 33.497993 18.834652 -15.590457 -0.3504522 -3.8319736 13.881809 13.3145075 -44.010757 -5.726279 3.4781258 -27.01138 4.5499477 -7.139418 -2.5251908 -32.92912 13.767636 5.6968527 -1.4734435 12.855434 20.407955 27.752405 -14.432793 -27.675575 6.923168 -3.6261387 -17.834812 9.822458 -3.043921 5.611278 20.868296 -12.442902 2.5468385 6.8499537 18.406378 0.058954045 6.5476856 -8.847615 -6.2801785 21.385798 16.736816 -13.463227 -10.12811 3.324331 -0.01605609 -16.718046 -3.5113873 18.149101 3.7459574 -12.263548 2.9927926 0.64799416 6.760454 1.7718351 21.380602 7.985984 -6.5272093 -0.3502837 2.8293889 13.630409 -0.28177553 4.715196 7.555079 0.7645708 -1.9089752 10.15408 9.36334 -3.5733016 -6.3605156 4.1676145 -7.9055214 7.0137014 1.3821905 -12.887092 9.895436 1.2565362 -18.034983 10.14082 -4.876477 4.714674 -0.29139146 14.040094 -5.5482917 1.6442277 14.309251 -15.185545 8.159134 -25.586927 11.120837 -3.4832528 3.63245 -0.98486364 2.9451513 4.3591566 7.353087 -7.753994 -12.26374 5.226316 3.796284 4.8249073 -9.409193 -7.28544 -15.472414 -2.9863129 5.243231 -0.83853185 -6.9150877 -3.7989185 6.670239 1.2102675 -0.5964056 -7.4247293 17.231918 5.077012 0.9414556 2.6615856 2.9303331 1.5104747 -7.5705566 10.493817 -12.938574 -5.3202696 -7.755324 -3.6551151 -22.248688 -11.051846 2.9064646 -2.7452195 13.150736 6.706859 7.4732785 8.130933 -2.1344912 -7.7321825 -7.0416007 7.4772124 12.487704 3.3616862 11.041075 1.2222214 5.995167 9.537482 -1.5002576 -24.03748 15.725879 -14.696781 -0.9569448 15.105506 -4.3389277 0.014439762 -3.1015313 22.104567 14.617329 15.599018 8.256823 12.606766 4.2194033 -0.14688103 -12.226588 5.820182 6.502931 6.000499 5.302095	6-methoxy-2-octaprenylhydroquinone is a polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-2; a methoxy group is also present at C-6. It is a polyprenylhydroquinone and a member of hydroquinones.
441063	-5.230664 5.373153 -3.0542412 -2.6525133 0.88205373 -11.885567 -10.676225 0.7706069 -3.5359373 2.8838172 12.726466 -16.52752 2.3005083 22.772072 10.477633 2.82358 8.829723 3.557876 -15.495822 10.711724 -9.0966835 -3.1855924 -1.0401021 -15.127563 0.8203924 2.7535067 -2.7580051 20.5029 -5.9470305 -1.9297228 3.3021204 -3.422071 8.888289 7.355323 0.23854905 4.2437363 1.9893632 2.8032215 -1.0423939 -2.469235 -4.811385 3.263793 1.2807655 -11.9263315 4.0716486 -12.014993 13.539025 -8.61294 5.1423855 9.584085 8.645267 -3.6956606 5.519332 5.580121 -2.9829097 2.791498 -9.129237 -3.623964 -6.8820767 -2.3015592 -8.1987915 -1.7215499 -7.6039867 7.7607393 2.231967 -5.850588 0.05794563 1.6334102 0.21513775 5.2587814 2.4284947 2.76794 -1.5846478 0.4311883 -1.6911167 -7.0257697 -12.106059 19.131735 15.861741 12.602853 3.4419835 -8.401972 -0.3789123 2.3871856 2.9348433 -4.6044736 0.056971878 -7.864914 22.866201 -8.998381 -2.0460122 -10.910435 -1.6936622 -0.53268516 2.794273 5.81007 0.6080552 1.3193744 -8.005331 0.035441533 0.78561527 -14.303814 -14.89323 -3.9915872 10.54904 4.6097775 0.21832536 -12.726459 2.1057234 7.4301033 -6.339028 -5.9781175 -7.4655523 -3.2282794 16.463615 -9.503221 4.8747716 0.094470724 5.658676 10.171961 5.6995234 1.0465317 -10.54859 -1.2668879 18.68649 -18.014965 13.8423815 11.6540365 -5.1769943 6.945203 6.7171764 0.7374885 -17.596455 3.043891 17.67419 11.186328 -0.9011615 -4.162207 7.129528 12.077633 -9.845139 -2.117661 -0.008632988 8.3633995 15.092875 -11.778199 -4.648145 2.1743846 -11.382309 6.6628537 11.913046 -6.344014 -24.282772 2.7719183 -5.5127444 4.0231066 12.46971 1.6682028 3.7784004 -13.371062 -7.5762277 0.064178005 -10.520331 -5.664626 10.489285 -7.481994 17.191504 8.929991 -4.196083 -8.5300045 -1.389833 2.4957788 11.66991 -4.1195483 3.999568 -6.1325884 3.1539528 6.622174 -11.956521 5.137623 9.831508 -1.297735 -11.923419 -6.628036 11.996666 -7.434705 -8.458498 6.5894785 -2.0553029 4.5924125 10.54911 -4.4447093 4.3416214 -2.4593036 -11.009086 0.81650543 4.4420433 -3.3542671 0.3816823 -0.41952017 7.769881 -12.982744 7.438378 3.7737088 1.5551847 1.7031667 -2.8948245 -3.0595567 4.4009914 6.07955 -3.2757845 9.197532 2.8230703 -0.8824685 10.00746 3.612741 -2.2960606 4.8125577 -3.1226609 -4.649255 12.267718 -18.479156 -12.174648 -3.7425985 -13.043719 -5.387068 11.675761 -5.510272 -1.0292519 -7.9660788 5.5886607 14.6143675 3.644642 -5.8370643 -4.487513 2.3944116 -1.8132253 3.3526227 -0.36859137 -1.3885909 0.89737964 -12.55547 -7.37917 1.48874 -0.82360303 -4.6281447 6.388925 0.76625746 -5.053723 3.362973 3.5781593 13.724191 8.982404 0.92775244 -10.111077 0.6309228 6.085795 -13.872617 2.4034717 -9.891923 -5.446454 -8.182202 -11.273917 4.7704906 -17.972176 -2.5114422 -3.8947942 2.4947155 3.3311048 9.716767 3.9700763 -8.516498 -1.7818944 19.603237 19.072765 -10.7471695 5.9490943 8.975699 -1.2645037 -4.566739 -21.202677 -14.187544 -16.169643 10.747939 12.245644 -10.907049 6.0357265 -1.5038843 13.55449 -0.108720385 0.28011534 -0.5292067 17.5062 -3.3406239 3.363513 -9.182713 3.1999314 -5.139172 2.647517 10.114214	2'-norberbamunine is a benzylisoquinoline alkaloid that is berbamunine in which the methyl group is replaced with a hydrogen on one of the tetrahydroisoquinolinol rings. It has a role as a metabolite. It is a benzyltetrahydroisoquinoline, an isoquinolinol and a bisbenzylisoquinoline alkaloid. It derives from a berbamunine.
5459971	-1.1740551 2.747693 -0.32807907 -3.1283584 -1.8890476 -4.913234 -0.679988 1.158837 -1.2870717 0.43657038 1.5580829 -4.696678 -0.1913921 0.10825476 -0.6536898 -0.5808013 0.2616624 -0.7955837 -6.6584806 2.4202585 -3.300875 -3.622905 0.7049043 -3.737132 -1.890119 -0.6111331 0.78975123 5.2884912 -1.8179817 -3.8217988 0.89089686 -2.766798 -2.121022 3.4328823 3.8539405 3.2744992 -1.7088798 4.016937 -0.8046604 3.3905942 -2.275286 0.28070948 -1.1819887 -2.2514672 -4.9570136 -0.9628401 0.77973604 1.1012135 0.3115157 4.575092 3.8141897 1.4784114 1.7282716 1.5630407 1.6927533 -0.57578075 2.2560923 0.4214257 -0.43705842 -2.4171374 -0.23638755 -4.5026684 2.6679223 4.59617 -2.3153126 1.1645999 3.5153415 1.4730904 1.2695044 0.13399607 0.63835484 3.6856985 -4.544265 1.3551162 -1.9971223 -1.0464512 -3.0470254 2.3061326 1.2500676 3.6491277 -3.5879047 -1.1622384 -1.965564 2.8487067 2.4867125 -3.5943985 0.058720984 1.7248796 5.0258136 -1.5196911 -1.4085249 -0.37154692 0.31196547 2.0807142 -0.572017 2.1267042 0.6209395 -0.22895645 -0.59073985 -0.25888017 2.1590803 -1.3006942 -2.5357811 -2.6081595 -1.9800744 -0.8155337 -2.7015233 0.05924013 -1.5748732 2.457163 -2.3585966 -2.3693254 -3.9537642 0.0032218099 0.19864348 0.027496511 -0.0056265593 3.0978382 0.63230217 2.2884586 1.5515245 0.5615471 -1.6851485 -0.58597195 0.059480682 -3.9205875 5.5369062 5.490396 -2.1002386 0.8366412 4.349485 -0.49012226 -4.063533 2.2415512 3.0441244 -1.0451856 -1.2723488 1.6963909 7.2851305 1.1265152 -2.711064 -0.75116086 -3.0071125 1.6798762 4.634551 -6.5322404 -0.9097368 2.7001383 -1.8542314 0.6186071 0.5997396 -1.0681936 -5.448195 1.9416165 0.30463964 0.7210604 3.741263 3.654529 4.677511 -2.0382802 -4.6962876 0.52345014 -0.82092714 -3.6276097 0.015078455 -2.1718223 5.6635184 2.8236392 -1.6841044 1.5779809 0.20147249 4.116484 1.3640635 1.5194802 -1.3346013 -0.6791928 5.1331005 3.7222366 -3.877973 -5.024152 1.1826062 -1.4983232 -3.45806 1.1032197 2.5311365 1.4800469 -3.135856 1.8630825 2.2072675 3.3819704 3.6794007 5.534628 1.4047015 -1.2578712 0.12706311 -0.60949844 3.1109593 1.9413772 1.503406 -0.08401742 -2.8533146 0.6403709 1.3379266 3.0150888 0.19079055 -0.4736613 1.7249615 -0.06744547 2.0254257 1.8191175 0.6390893 -1.07274 -0.18821098 -0.8677546 0.1827933 0.39533028 -2.156074 -0.7573075 3.203468 -0.07115562 -1.2074848 2.6882725 -2.0672214 3.3254642 -5.4557433 1.1363077 -2.0217042 2.9754357 -3.025938 2.1362908 2.6622386 2.6000476 -2.5856092 -2.5921485 2.7479367 0.24393827 3.6715264 -0.13775685 -2.7716901 -1.3080515 -0.72035456 2.122732 1.2822038 -0.600268 2.5835993 -0.8920912 -1.2985524 -0.20025994 -2.8397186 -0.6719872 3.857506 0.830265 -1.7231404 0.63811094 -0.3226633 -0.64890134 3.3678157 -1.349579 0.21957809 1.1083341 1.3993958 -2.8155932 0.3025356 -0.7863212 1.511214 2.2744875 1.6697414 -0.6970632 2.0062554 -1.7928237 -0.21885476 -1.2370266 0.7116494 2.1164663 4.025787 2.2223206 -0.84351337 -2.0699327 -0.21967614 -1.7809265 -3.2661924 1.0196704 0.60337067 1.4628762 2.6445227 0.9035422 0.06413258 -1.0845428 1.8726538 -0.9541574 4.175067 -0.23356453 3.8542912 -4.6985707 -0.8283752 -6.533795 -1.0993354 -0.31368387 1.7435842 2.150467	(R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid is a carboxylic ester arising from the formal condensation of the alcoholic hydroxy group of one molecule of (3R)-3-hydroxybutanoic acid with the the carboxylic acid group of another. It is a sex pheromone in the European spider Linyphia triangularis. It has a role as a pheromone and a fungal metabolite. It is a carboxylic ester and a (3R)-3-hydroxybutanoic acid oligomer. It derives from a butyric acid. It is a conjugate acid of a (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate.
118987295	7.3099957 20.937164 3.788547 -10.149239 4.63231 -23.164297 -7.680104 14.163866 -1.4922161 11.694322 16.519527 -17.820524 1.0285854 4.8766227 -0.091290124 -9.320859 5.715542 10.185384 -32.833496 7.691578 -12.158994 -11.147999 -7.2794547 -21.649702 -12.812625 11.433007 -1.1854773 22.499363 -11.408866 -16.232262 1.0246804 -6.8244843 -1.1135875 14.687845 25.015709 10.105498 -4.5801024 25.556969 -1.5924146 6.042188 -7.656507 -8.105719 -4.3415027 -9.257239 -24.211405 1.2375172 0.14511189 6.873964 -2.6569118 14.072498 21.596556 4.8957253 14.6709585 12.629359 15.226348 -14.275457 -1.9182612 -3.656602 -6.3272486 -10.281153 0.73445463 -20.79771 4.9805093 26.328758 3.6681352 1.8419667 2.69388 -0.47956663 12.209651 -5.6030045 3.2966762 2.1686199 -18.95368 13.12849 -4.043369 2.5276513 -14.2869625 19.81886 6.1666346 6.627771 -12.660303 -7.817884 0.5285716 13.882548 1.5278115 -0.8067956 12.697946 9.156584 26.32199 -17.718502 2.2331777 4.992338 14.419883 -1.6182065 -4.734906 -2.6460183 11.6047125 -2.562497 11.826452 8.572346 12.723853 8.9051075 -17.871729 -2.5999258 -11.888467 7.2593975 6.3429155 -1.22388 8.517415 22.870518 -14.115114 4.6012096 -18.159924 -5.134545 11.697628 -0.8566551 -7.391527 6.6210027 18.41676 19.019619 27.909657 3.0307648 -19.729471 -1.6186612 14.927509 -36.74374 27.454674 27.66635 -2.9089048 23.566845 21.452322 -7.9152894 -16.525053 16.094198 29.772717 -3.7571082 12.945221 5.9430337 31.133417 12.32871 -9.630223 -0.76481223 1.686268 11.839023 32.567074 -30.447048 -10.145338 31.60184 -25.125826 3.7728949 13.39481 0.5536539 -26.71973 4.1411605 -9.301189 11.283838 19.882992 26.529339 35.54854 -9.878347 -25.437817 3.6656685 -20.838829 -14.214022 15.9349785 -5.3480954 28.994413 20.266796 -15.640073 10.148015 13.189938 17.386934 5.6219597 -0.5318299 -4.207211 -2.8136706 32.951263 10.594686 -14.30264 -14.473334 -1.6171825 2.715171 -11.904096 -0.3873282 17.060877 5.9110575 -1.9293032 -3.3800983 9.746711 8.681269 10.776129 24.697992 0.39113033 -2.0895078 -2.1479716 8.490375 6.9080067 7.440623 4.0840273 2.9992492 -13.848108 -5.845805 10.864919 13.119367 9.34814 -7.208353 1.7961998 -4.323481 6.7286577 7.8900604 -5.8702974 1.6313647 6.5542035 -11.59028 -0.7174725 3.234479 -7.733678 0.05651337 21.15073 -8.849929 -8.836367 1.7122067 -12.991779 11.910997 -34.998566 -1.5575144 -14.668624 -1.4028237 -7.0920367 7.726305 6.015851 9.906051 -7.109222 -8.038249 -0.9710146 1.0948243 28.488262 -3.1053734 -12.807683 -6.3041277 -0.6265091 -7.0317264 1.7891822 -6.1033235 8.959867 3.9523509 3.0768094 -7.402635 -6.362855 13.926345 15.710624 2.6247084 -0.19811757 3.6621943 6.4801693 2.5100982 10.730385 -22.649233 -15.129886 -6.9083457 1.4299767 -11.456598 -3.683909 -6.0080028 12.2360935 -3.3097184 4.9550867 -6.9752436 14.159094 -6.322738 -7.7608647 -1.8362614 7.285773 -0.28856224 13.823837 28.05922 -4.202582 -14.641563 13.169211 -3.3811371 -4.895751 -5.232028 -9.643211 -2.4923549 18.40372 1.171605 2.6912575 -11.825186 14.691839 8.567691 14.735957 -0.8736617 20.14979 -5.477247 9.982676 -16.17931 4.153714 1.3249694 7.028016 11.963295	1,2-dihexadec-9-enoyl-sn-glycero-3-cytidine 5'-diphosphate is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as hexadec-9-enoyl. It has a role as a Mycoplasma genitalium metabolite.
71627161	10.554989 23.965612 8.031678 -12.575851 5.9088736 -27.36033 -8.019353 17.665213 -2.1253426 18.526606 25.610851 -18.485786 1.5049882 6.6590557 6.3167267 -13.770273 7.7447705 4.934945 -38.283615 12.614318 -22.113138 -19.91229 -17.468369 -24.455418 -19.897934 13.4421835 5.7096562 25.479643 -12.027107 -19.706127 -1.2025437 -7.879568 -0.27312595 18.46621 27.675686 13.979153 2.3086264 28.203934 -0.8870988 11.189696 -13.000779 -8.7849865 -4.8970027 -9.148438 -24.243032 3.2763803 7.3274775 1.1442817 -6.606212 11.299245 29.22385 3.3176818 19.467543 15.237333 21.200306 -10.792753 1.918861 -2.0885324 -8.3566885 -14.485008 5.452742 -19.617022 7.6191626 22.208492 0.82300705 -0.13069311 8.65328 1.5570362 9.293476 -5.102763 3.5201325 5.415306 -21.999762 9.498065 -2.8284788 4.2544003 -20.716734 13.001181 9.242314 7.42889 -12.072508 -11.18597 0.08106096 15.461235 5.044187 -2.6599824 11.702531 8.791195 24.184725 -15.256057 -1.959231 3.636466 13.399217 1.2125752 -9.640018 -0.6555928 14.9913645 -1.4562749 7.636487 8.063805 13.47595 10.075838 -14.904494 -2.1616635 -10.7250595 1.370635 0.85183644 -2.1398258 12.280943 28.31348 -21.97213 -2.151466 -21.226976 -5.5153627 15.052137 2.0969112 -7.6273947 5.649778 18.727467 20.487064 30.801266 -2.4659226 -23.644194 -0.67611104 18.68604 -38.507084 35.56376 26.55589 -4.5244093 28.63146 21.599579 -7.7019296 -20.611828 20.91024 30.646595 -1.2832122 11.926362 0.24877672 36.080242 17.604456 -3.660138 -5.7872105 5.8607187 20.589884 33.805096 -34.774467 -7.649229 34.384636 -28.10815 1.9160991 14.7847 0.34933925 -29.40746 2.9182627 -8.716951 6.9637375 18.687336 27.313635 34.25629 -12.784382 -22.297817 7.322711 -22.061712 -15.785579 17.22344 -10.812748 27.796566 20.647652 -21.605667 4.5146537 7.842742 18.245314 10.617272 -4.2986655 1.0719552 -5.643039 33.578934 12.577533 -6.3016706 -12.230413 2.871363 1.8855836 -10.958842 -3.3086228 17.867748 2.9475794 -6.907325 -3.5842416 7.1852374 6.5275745 15.938169 22.259089 2.107864 -4.051868 -6.6441627 8.123389 6.929955 1.2354449 2.09538 0.26529795 -12.131174 -10.048477 13.335906 17.53413 5.4377584 -2.225615 3.6426764 -5.7420025 14.7338705 11.473295 -1.5079736 4.0728273 6.797075 -5.249136 1.98489 7.87461 -5.473586 1.2477322 18.54459 -3.6940622 -5.483907 0.90997154 -14.5754385 10.333121 -30.916838 -6.068159 -10.039537 -1.3742081 -4.370279 3.0539923 1.9390416 14.305505 -8.136205 -11.712325 3.8775685 2.3487256 27.430563 -6.8884277 -8.197173 -7.851173 5.9759383 -1.9034224 0.1818411 -9.18263 12.72946 2.7383811 2.6431577 -6.1191916 -6.9499874 9.095732 21.195097 8.630761 4.391842 1.1040188 0.35328656 3.758781 12.719263 -21.903576 -12.265101 -10.0034 2.563531 -13.323034 -5.2627354 -7.233506 9.806002 -2.8997672 9.531008 -0.5947804 16.86459 -9.020561 -5.427836 4.10238 15.217829 2.3622906 19.833193 15.68207 -2.502315 -13.005798 7.1342645 -0.82707906 -3.433931 -2.6263492 -11.624017 0.7702184 19.45947 -1.8705993 1.5590603 -11.157612 13.511973 1.1056402 21.779512 2.5001967 18.03212 -6.7097106 8.205083 -18.540121 0.99077344 9.644269 7.3668547 10.406335	(13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA.
9547705	6.209763 5.9120603 -1.4043621 -2.4270082 -4.33658 -8.95347 -3.664986 0.6341258 3.1516337 8.269032 5.336749 -7.138243 -2.8201244 9.468771 1.5259562 2.7332556 10.464519 -3.5599303 -12.637518 7.1497173 -7.222643 -10.84158 -7.4704456 -2.3137877 -9.896604 3.195177 2.8618693 13.977635 -0.20377377 -6.818832 1.1173137 2.1070385 -0.8347936 8.127044 12.651216 -0.15898292 -2.3616152 5.345119 -5.3904433 0.97722113 -8.349561 1.8545871 9.166685 -0.20702326 -3.1883833 -1.9552742 3.1146166 0.13342029 -1.7283831 7.8768234 5.6913886 -4.7866583 6.512835 -2.4893951 5.285145 6.049642 -0.6145549 7.798263 -1.8370761 -0.99856913 7.118138 -7.6150265 -1.8097405 12.326376 -6.101492 -3.428899 3.469348 6.9018664 1.5773281 -5.928474 -4.9191966 5.003781 -8.037409 0.9085597 3.9107738 -6.612452 -6.0052214 8.126843 3.1974778 4.433133 -4.41262 -2.785147 -1.9252955 8.670082 2.1492112 -8.936124 5.534801 -3.5444055 11.5732 -4.3420935 4.6637163 -1.9653269 -3.159838 3.067691 -3.514583 5.0574875 0.64322245 1.0087694 -4.6268015 -4.3997536 2.6796997 -7.5913887 -9.775204 0.13518864 8.741006 4.2116117 -9.61987 -5.5717564 -6.626343 8.313448 -9.268887 1.6638001 7.9172473 -0.77329266 8.228526 -7.9801507 -0.39945322 1.9661133 7.2432566 7.363208 3.7808058 2.8196685 -6.258383 -2.9091392 6.7565484 -11.399639 11.561599 5.2913227 -7.874629 7.3311896 3.207961 3.8671222 -10.98016 4.49182 10.697572 1.9676027 6.383488 2.8508117 9.325746 8.533968 -6.6537743 1.4710913 1.3571262 3.8369014 4.5961127 -3.58429 -8.440261 7.4472027 -6.0078797 1.0899904 -0.7647038 -1.1265574 -7.880619 1.4946482 4.5885715 -1.7644758 10.051961 5.2183876 8.151982 -4.146265 -10.464167 0.6634239 -7.1748533 -3.5766609 -12.314748 -3.1291492 13.323409 4.185635 -8.022794 -3.9865706 -0.64068687 5.128779 2.6213028 2.4425619 -3.2432764 -2.7327306 3.3781095 11.649535 -2.6572797 2.2413807 -3.135036 4.624647 -8.43291 1.3445153 4.81487 -0.011127323 -0.5721651 -3.8076298 3.785273 3.4344487 8.506984 7.547933 5.375855 -6.5442 2.9229321 4.592574 6.2701726 1.3813875 2.8560963 4.6791487 4.2384644 2.479125 6.1382117 7.6378255 5.0262766 4.5301323 3.5252519 -0.9285918 2.6665616 6.9016657 2.6012092 -1.5753382 -7.6140246 -5.071476 1.0623313 4.5432386 1.0405837 -3.763485 -0.2826738 -1.8626289 2.8910048 -7.0163393 -3.5009732 2.712597 -0.43019104 -8.611719 -7.4903836 2.1580565 -0.07261889 6.075506 2.314917 -0.2977991 2.813372 2.1064804 0.66308486 3.417275 5.996815 1.0539373 -2.3470094 -8.564046 -7.0340347 -1.0187173 -4.3413033 3.444648 -3.211397 -1.1756264 -1.9514813 3.5860937 -2.565994 -7.0156617 4.6245866 1.485872 -5.1050143 3.8926396 1.3153453 8.572928 5.1818786 -5.888054 -0.8492837 4.7838926 -6.624185 0.5880971 -3.5496426 0.71545696 -4.3193393 -4.0229607 3.1608634 -3.129048 6.1532693 -1.4588025 -1.6618536 -1.5705715 -2.9975927 4.512501 10.350809 1.4044997 -1.3652798 -4.3922925 -2.4103267 -5.7499413 -6.4566374 -3.9581242 3.2689328 0.58425194 1.1269548 -9.752982 -11.649189 -2.9978502 10.122302 3.606529 2.2571626 -5.239115 15.0675535 -0.35041553 -4.8516417 -13.138132 1.3522617 -3.1361291 4.166033 5.109522	Bisnorcholic acid is a bile acid that is 24-dinor-5beta-cholan-22-oic acid bearing three hydroxy substituents at positions 3alpha, 7alpha and 12alpha. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a bile acid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 12alpha-hydroxy steroid.
9020	0.7401777 0.7770019 1.348099 -2.2755222 -2.8985074 -3.0706427 -0.08677578 1.5853053 -0.8513733 1.557374 2.052445 -1.1074753 0.011560552 -1.4018054 -1.284345 -3.5427837 -0.09106371 -0.11127924 -2.3499186 0.8278706 -3.47421 -2.9095683 -1.8729992 -2.4538558 -0.685653 1.7689443 1.4550192 1.6502215 -0.5023931 -3.7345164 -2.7968824 -4.1497607 1.02481 2.7718563 1.6823411 1.0392156 0.389071 2.6914375 0.2835091 5.4914136 -2.1711078 -1.5530481 0.55216455 -0.06384146 -2.4285085 2.13208 0.16680183 0.1318188 -2.243843 0.15678579 3.87641 0.21624921 2.4384701 3.5017703 2.1338558 0.8109949 1.4316826 -1.4210708 -1.1313552 0.09879438 1.5015106 -1.2242516 0.03191878 0.08813974 -0.797014 0.49485257 1.7768737 -0.37722272 1.761964 -1.3733994 2.0722308 2.151391 -3.6085048 -1.379684 -3.1444561 -1.368932 -1.5769079 -1.0306144 -0.15132964 0.6408435 -0.8982412 -4.174221 -1.8346869 0.321244 0.564444 -0.92455053 -1.5623379 3.9133568 -0.7422733 0.86722577 -0.76146215 1.4877708 -0.94008434 1.1631415 -1.4814711 1.5008153 1.8313632 -0.3688118 -0.4051073 -0.99638975 1.5981969 -1.2746937 -1.8369752 -2.1219804 -3.194114 -0.39863855 -0.8924308 -1.268415 0.9918253 1.4673439 -1.826875 0.2160109 -1.9050575 -0.058714017 0.5008936 0.7146636 1.5698225 -1.3924229 0.33753315 1.2628338 3.8140059 -2.1497836 -1.3408301 -1.4327829 -0.73056614 -1.8947498 2.0862424 2.5558178 0.17824763 0.43475604 1.8140318 -1.0891498 -1.6047853 -0.24929035 1.5016767 0.52877647 1.3310401 -1.1609244 5.270193 -0.04992103 -0.69132394 -0.18418992 0.32464403 3.3172033 3.5835376 -3.0837283 -0.54306227 1.9424326 0.5438713 0.45541653 0.21674141 0.19585456 -4.317897 -1.358812 0.19056955 -0.08490588 3.7475142 0.78864324 2.1759331 0.07181024 -4.7823443 1.5516075 -0.62824696 -2.2767458 1.1047161 -4.052225 2.370417 1.852354 -2.6307771 2.004013 0.7786947 0.7233319 0.40462184 0.68530464 0.9783617 -0.45922887 2.7665963 2.2110379 0.41236395 -2.9641445 2.8458734 -0.3965273 -2.2039213 1.5443922 0.5700497 -0.36718404 -2.5766447 1.7957131 0.7640433 2.1290495 3.1633987 4.293749 0.22613649 0.28518096 -3.5793407 0.92170084 2.3726645 1.6214718 0.061948262 -1.492568 -3.4566 -0.40424055 1.858031 4.206496 -1.3794852 -1.3711133 1.4774367 1.4257966 1.7565671 2.1171565 -1.389295 0.40682364 -0.22644033 -0.96929467 3.2988791 -1.8826576 -3.2348242 -2.0201123 1.5532643 1.3825581 0.6644536 0.19794118 -2.3225815 2.773728 -3.8506615 -1.0799522 1.1914101 0.961641 -2.027563 -0.32731533 0.06207005 0.81473243 -2.4472027 -0.4815242 1.5127423 -0.10010424 3.00215 -1.2292248 -0.2815994 0.2488088 2.5332816 -0.4251001 -2.0678065 -0.91322565 2.1792693 -1.589269 0.5041528 2.1250212 -1.7341567 0.30962455 3.42228 1.2394321 -0.89590406 1.4230676 -0.5091772 -0.10145418 2.6607754 -1.4853697 0.29641238 -1.6721728 2.200203 -2.369562 1.634115 -0.07020434 -0.38579327 1.3271494 -0.19823466 -0.38725293 2.6525314 -1.4737117 -0.73109466 1.3679768 5.352315 4.635921 1.7634814 1.2610654 2.4677973 -0.2293273 -2.4795523 -0.7345982 -1.5542383 -0.10052499 -1.1736056 -2.3495638 3.3405652 -0.37972096 0.28623602 -0.93558 1.4582725 0.11718845 6.856074 0.74367183 2.6184487 -1.6948122 -0.68574005 -2.563945 -0.7694196 0.70133936 5.010752 0.53620815	Sodium succinate (anhydrous) is a sodium salt that is the disodium salt of succinic acid. The hexahydrate form is used as an ingredient of topical preparations for the treatment of cataract. It contains a succinate(2-).
86289500	-4.708388 11.354997 6.1761675 -0.82453066 0.8704306 -32.012135 3.7928343 -1.4802134 19.577864 6.9001517 -1.3312409 -8.095665 -16.292341 12.085204 8.587955 -3.8585732 9.141599 -14.123526 -39.000557 18.05481 -9.464872 -24.436453 -17.609808 -7.470718 -14.601883 3.9294624 3.4225576 9.746741 2.990694 -9.430673 4.045652 -2.7348297 4.6717143 14.091814 27.956398 -0.42256886 -8.486999 16.112326 3.3416216 0.013972826 -18.082848 6.1124 -3.4550495 1.533562 -4.580552 -0.15091121 -1.7289875 11.220744 -1.264285 34.010498 11.167075 -5.0873833 16.34863 1.3821874 24.733126 0.8632414 -6.8329277 15.921592 -6.1505594 -3.0427265 6.867566 -11.744255 1.4459037 8.9256115 -9.784117 -0.39650154 6.872481 7.348965 -1.6856375 -12.79048 1.0185542 7.302254 -16.481682 7.2656145 0.45065176 -11.053586 -27.284224 18.183653 -1.2347672 3.9977772 -15.137591 -11.290182 -8.52296 4.7795467 8.713711 -3.5005958 14.606107 3.5924225 12.300788 -5.6059036 -2.1803656 -0.6875059 -1.0196803 4.9846044 -2.8357654 -7.867947 13.357892 5.329529 0.8670891 -6.2605 15.562379 -1.9691713 -21.83577 -0.5412486 15.731395 7.1359997 -1.856324 2.6284306 2.4493423 7.3481236 -12.119488 10.3696165 6.98205 -3.5317538 23.40972 -15.788526 -6.5948815 8.4206 16.574911 12.693064 15.001799 5.559158 -18.185516 -6.0329423 10.139355 -31.39297 25.979792 12.480594 -20.68453 12.740431 -0.48112828 6.547733 -19.816341 26.40786 34.2071 7.4330125 8.427318 -5.8030286 24.303486 22.215014 -13.58076 -0.21418771 6.1074224 6.4677944 34.71614 -10.941163 -12.857958 25.57081 -20.74857 3.4745858 14.299988 6.7573123 -15.362856 6.462208 -0.31575963 8.92504 29.645653 15.443491 31.17447 -7.547617 -29.030571 2.2756937 -13.507438 -0.6524346 9.179696 -3.9119344 44.967724 12.334062 -17.44027 -0.62391186 13.076535 18.565289 12.601469 -3.3289354 -5.3216224 1.2081423 19.620934 19.811417 -4.7783585 -2.728772 -17.84041 3.5631473 -15.954646 0.06965767 1.2688065 -6.714398 4.92285 -12.987372 5.554069 -1.7276454 10.400495 8.679072 4.0315123 11.050081 1.7700703 11.51711 2.7757387 1.524026 3.4781091 3.677622 2.1585863 -2.077729 8.9308 21.715569 8.562852 -1.2632536 -4.2128296 1.3105713 -0.48644286 12.885811 3.4627962 -4.127188 -12.538791 -6.450064 -8.737846 13.310068 -2.8428679 0.8708167 7.231108 -10.158463 -3.8243816 -2.307681 -0.44485438 15.319196 -6.41711 -15.923667 -15.511036 4.6627293 7.8391356 7.2431993 0.4656586 4.1012783 4.784076 3.0323296 -4.4698434 1.860168 17.364563 -1.404367 -22.23297 -10.0588045 -5.947539 -2.4271262 -1.6334641 -3.3799145 13.745669 4.404279 2.844082 -11.31085 -4.0451307 -4.2740035 5.6897655 5.3258677 -10.954536 9.934387 11.022849 13.718211 0.13429023 -23.461031 -10.398255 6.931236 -12.365915 -9.63567 3.8663135 -1.7336295 3.0257769 -6.2079186 11.444432 8.50535 16.061779 -2.8048036 1.8186638 0.2770467 1.5818881 1.333458 24.348572 22.361044 -2.496172 -10.758009 11.457048 10.488952 0.55531216 -5.080989 3.707115 0.83222294 15.597942 -14.300953 -9.9178915 -7.052225 19.819029 5.911315 6.968553 -9.619914 27.791296 -2.7730505 6.504493 -23.765976 -3.7772293 -6.468582 12.936656 5.8982186	Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-Galp is a branched amino tetrasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
75277391	-0.94614446 3.6374795 -1.6168289 -4.596788 -1.0515703 -5.22816 0.6247803 3.567313 -2.683776 0.31717393 2.3277998 -6.4273195 0.13519427 -1.6173396 -1.5152755 -2.6044345 -0.4487017 -0.6874591 -6.776473 3.4383476 -4.1768637 -5.0204268 -2.0996435 -5.176422 -1.870267 2.278222 2.16845 1.9700102 -3.0394516 -5.2532043 -0.6366486 -1.9835114 2.10936 5.3585625 1.9344615 4.4090567 -1.080889 4.204347 0.83217365 6.26375 -3.269864 0.53984797 -1.3644243 -1.6220695 -6.229281 1.0322385 -0.31748736 1.7475034 -2.5409505 4.7356124 3.3560812 2.0527828 -0.11493914 3.4132838 3.2835562 0.62661606 1.6171601 1.1522285 0.42861193 -2.2937937 -0.36026275 -3.9770944 4.475406 4.984969 -3.9865844 2.8955915 3.4635134 1.6303022 1.0342926 1.108733 2.748269 4.069811 -4.452726 0.46939218 -2.7139087 -1.2174127 -2.6423814 0.99425024 0.4943543 4.30423 -4.954578 -3.487878 -1.061357 3.6839657 2.9580147 -3.667938 -1.6920218 3.7876854 3.8373642 -0.0021081567 -1.1017787 0.12977956 -0.07467495 3.7498698 -0.17581935 1.906771 0.64179254 -1.7231675 -2.7124982 1.0141621 2.5455182 0.35922986 -3.7603915 -3.4768453 -1.5036443 -1.2392583 -2.7970815 0.48590314 -0.85088664 2.3568304 -2.4307644 -2.3608477 -4.0485606 0.18648791 0.03850214 -1.6310484 2.2428453 3.47964 0.94302106 4.495788 0.90702486 0.65757596 -4.2527866 -1.4965664 0.70610476 -2.8248167 5.6867085 6.073734 -2.88812 0.020021275 5.4274445 0.6777718 -3.5573804 3.041331 4.8592052 -0.6998809 -2.056364 0.23919587 10.348945 -0.54116744 -1.3941727 -0.61690176 0.74194586 4.3649697 6.948787 -8.206135 -3.2582893 4.0644736 -3.3294508 1.916874 1.8117366 -0.95866615 -5.1498075 2.1246104 0.051735476 1.9553081 6.81688 3.8494983 4.518792 -1.4598209 -6.33506 0.50047076 -1.9585763 -3.9472504 1.3142371 -4.877419 7.953009 3.3832057 -2.3348792 0.2728922 -0.71168196 2.6053166 2.6911163 0.04555949 -0.7384215 -1.0209187 9.301414 4.991569 -6.127949 -6.920806 3.87542 -3.3456874 -5.796977 2.1508222 5.0479245 3.7830436 -2.0415385 -0.38048902 2.695551 3.048883 5.1079664 4.9602823 2.3815806 -3.2911284 -2.0676894 1.6718049 2.3265374 2.4160762 1.7523142 -2.4680321 -5.191446 -0.7941535 1.2771585 3.2358809 -0.9108168 -2.29471 2.599485 0.8752835 3.1492908 2.8583486 1.104935 1.6964682 0.29040903 -1.5736264 3.920903 0.37517866 -5.069329 -0.93802464 5.0316396 0.0381137 -0.92755705 2.856883 -4.3917418 4.197737 -7.9065757 0.44618273 -2.7526186 3.1358423 -4.277736 3.2466602 -0.026418231 3.051155 -4.9284215 -2.448685 1.0491691 1.0593576 3.82718 0.010492608 -1.9086071 -0.90783125 1.0916436 0.74687964 -0.809651 -0.3044496 1.5596676 -3.8390293 -1.2049158 -1.5021166 -3.1804333 1.1660249 5.4646287 2.3206987 -1.7847509 2.7307498 -2.5336945 -0.12655671 5.297288 -3.5079877 0.8726822 -0.26266196 0.632698 -4.8801355 -0.07014604 -0.5550631 0.7667335 1.3131498 4.5969815 0.044917017 3.7058816 -3.1984277 -2.2689846 0.7112265 2.7735636 3.3253698 4.743157 0.7826071 -1.7449386 -1.0985962 -1.61216 -1.5352879 -4.88842 -0.6103755 1.6455609 0.18925042 5.1413136 -1.6657076 0.6038388 0.9615491 3.9641764 -0.56133246 7.2814474 -3.136417 4.055228 -2.9374099 -1.8521048 -5.1356173 0.6909049 -0.07520325 4.6744785 2.9068594	N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid is an L-glutamic acid derivative obtained by replacement of one of the amino hydrogens of L-glutamic acid has been replaced by a (2S)-2-amino-2-carboxyethyl group. It has a role as a bacterial metabolite. It is a L-glutamic acid derivative and a tricarboxylic acid. It is a conjugate acid of a N-[(2S)-2-amino-2-carboxyethyl]-L-glutamate(2-).
443496	3.221189 13.350167 -2.3347523 1.218106 0.46225083 -15.88467 1.9899896 7.976248 13.38242 2.8130622 4.0097337 -7.1648784 -4.318621 16.405355 2.3958893 -1.7244879 8.123783 -1.5796115 -25.51507 12.471503 -8.337438 -14.812915 -11.230603 -3.4925187 -10.197529 0.10962053 -0.6790459 10.722468 -1.4558533 -8.454655 0.36523992 0.597916 5.015267 9.353858 16.20126 3.0421896 1.3641088 8.088759 -3.9011476 -3.9658265 -6.4250364 6.857003 -0.51956475 -6.386859 -7.86176 0.25432515 3.7078562 1.7034824 1.8814734 7.5819445 11.614785 -5.734648 7.271901 5.1961484 10.775821 -3.7384088 -4.538325 -1.429047 -8.495927 -2.9957676 2.9262 -2.9458609 3.5597155 9.237809 -6.300381 0.60727674 2.5391388 7.3720794 4.2391896 -3.7642457 1.943343 5.026536 -12.881076 4.5815473 1.2324419 -3.0656917 -15.06414 11.251066 5.2007294 5.913701 -6.0837717 -8.695466 1.8900985 3.4748566 -2.0085084 -2.6836936 11.546359 2.1121194 9.692376 -8.571773 -3.268564 0.055794135 3.0979934 1.9198613 -6.484756 1.1794621 10.184583 -0.41380095 3.497061 -3.0561109 5.412597 -0.3773242 -14.236382 -1.8195763 8.774167 0.37078658 2.0261214 -3.7343414 1.3319201 9.653655 -9.934441 -1.1422385 0.20035237 -1.373237 13.807889 -5.1779656 -0.90800226 -0.6279013 10.398501 6.2978578 9.863426 0.57905316 -18.688326 -3.856269 8.544604 -16.843603 18.528584 7.6695957 -5.254319 11.678271 5.4122868 3.9565406 -16.071583 13.464196 23.761185 2.7151027 12.728894 1.4759566 13.427547 17.537622 -0.3649759 -3.1210408 -1.4602077 6.5562744 20.185446 -5.995669 -5.1874332 18.34836 -13.315405 0.82589537 11.337368 3.4766736 -21.513178 0.10296044 -2.673586 4.0393696 17.483658 10.810563 11.9386 -8.303717 -11.178671 1.2430063 -18.81548 -1.0418841 3.816837 -8.095957 24.463047 7.70363 -11.983044 -4.6674104 7.220284 8.537641 10.021317 -4.581899 -2.2298532 -3.977867 14.547521 8.580991 4.9235826 6.444793 -5.9939294 1.216793 -7.2484283 -1.1256453 5.264331 -5.009954 1.0193688 -3.6367962 1.6316354 -4.3563776 7.697117 6.878751 3.6963303 -0.40404138 -2.4731584 7.2212048 2.3639822 -4.4179993 -4.7737794 1.9486368 -3.6476085 -6.9773574 6.8005176 11.470817 7.2682962 5.275731 0.07375339 -4.858942 5.067984 8.900108 5.868161 1.5442743 -4.732128 2.9879003 -2.8534975 5.748173 0.61531883 5.1123724 3.996283 -5.1536016 -5.1975026 -9.90001 -3.9730544 5.1258354 -6.274473 -11.038103 -6.3028364 -2.5094585 2.9156442 -4.4127426 1.6582603 6.246926 2.3507304 2.2509804 -5.9690447 -1.7159443 10.278705 -1.6787527 -5.7181215 -5.930735 -0.50184 -6.0496993 -5.6989737 -1.7705622 7.88806 -1.8828423 2.3378425 -3.7060509 -1.1454178 -3.5509849 6.3060675 5.2570868 -0.70565045 3.4975395 1.8227186 8.480593 0.49619174 -14.484215 -4.3236966 2.0658748 -5.7486725 -3.1014194 -4.256962 0.8932826 -0.53223145 -4.0031333 4.3162293 -0.15200096 2.9190679 -0.718421 3.5022597 2.3544164 3.4073787 -4.8313456 13.535086 7.747264 1.3269628 -8.44841 1.9835728 3.1401048 0.5250397 -7.9756975 -4.560316 2.9942877 5.9821496 -12.280642 -4.5207925 -4.9474735 9.072465 0.81623286 -1.0312124 -8.2123165 16.381485 -5.41679 0.66159797 -11.558718 -3.761949 -0.28645304 2.491594 6.0959797	DTDP-4-dehydro-6-deoxy-D-galactose is a TDP sugar having 4-dehydro-6-deoxy-D-galactose as the sugar fragment. It derives from a dTDP-D-galactose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-D-galactose(2-).
65280	-2.634886 3.1459146 -3.2082782 -4.6855397 1.9260812 -6.017603 -5.158801 3.9195786 -1.7999659 2.0469723 6.575012 -5.254716 0.9727344 5.106908 4.3488603 -4.833626 1.2031214 -1.5119238 -8.960314 4.116334 -5.653063 -3.5231533 -1.2662288 -4.762919 0.6144056 -1.6932896 1.5997164 4.708465 -4.310652 -5.10847 -0.40969548 -0.5147737 2.0996933 5.8614554 -0.51611847 6.471127 1.7076788 3.7948084 1.5387851 -0.6517074 -0.7072965 2.8923414 1.627986 -1.987144 -2.7811449 -2.032131 7.500814 -3.8378396 -1.851884 6.398259 5.6732745 1.2781186 5.092256 4.460865 0.64425325 0.28241968 -2.5819407 -0.70293754 -4.4684377 -1.5534145 3.0549018 -0.07214098 0.86742926 -0.4238962 -5.1152673 3.2376995 1.936127 1.7536626 -0.78944683 2.4548733 2.816939 -0.43867838 -3.941841 0.09620291 -4.279336 -0.34121713 -6.4989557 4.944331 7.888166 7.6725287 -0.31343275 -3.8454163 -0.027201815 2.8827507 -0.3202272 -1.6388397 -1.3954363 0.2938817 7.2531214 -1.7065052 -3.4640477 -4.5809546 -2.2314544 3.4109564 0.83958143 1.887504 5.2477226 -1.6586704 -4.8992424 2.3468554 -3.2833207 -3.2724416 -6.5318704 -0.47793317 2.633654 -0.5236266 -1.7428383 -4.648823 1.9534377 2.9661136 -8.6835 -0.94279724 -2.5130322 -3.2717507 4.3872066 -3.1074035 3.3046513 3.2363725 -0.3148639 8.858969 3.0975432 -2.0009272 -3.4444215 -4.027723 8.002335 -4.7557974 8.670589 3.3798509 -0.88948756 3.6419702 5.051463 1.4801025 -6.751606 5.0430045 5.813976 0.81177574 -0.92493445 -5.067082 5.283445 7.089313 -2.147503 -2.691492 -0.80839485 2.7259798 9.332606 -6.4306564 -3.9247022 4.3695445 -6.599666 -1.2927661 7.18414 -4.5945797 -6.695901 1.6021252 -0.5441967 -2.8913302 3.1869922 0.20410466 2.0493374 -5.587597 -2.147984 -1.6221783 -7.103892 -0.7048209 5.709837 -3.723375 7.494964 4.1033335 -4.899007 -3.1107106 1.967232 -0.67174053 6.242815 -0.48878962 2.0466292 -2.172703 6.6174526 4.188604 -3.8217864 -0.22523277 4.846652 1.7316356 -3.1609564 1.0005767 2.3341749 2.910376 -5.031029 3.4616816 -0.5898101 0.34043998 7.8542976 -0.69113886 0.65167886 -0.9853333 -2.5230455 -4.001727 2.1006572 -0.3870749 0.2659696 -1.8387647 -0.4042318 -9.806801 1.63309 4.854546 -1.3458812 3.8031418 1.106667 -0.9100855 6.215625 4.7658887 -2.8787448 6.573639 1.0555875 3.5332146 4.0516434 3.3370347 -1.8430172 2.7156885 -2.643618 -1.1597427 0.39450607 -6.4403205 -8.853143 -1.1255041 -3.7107053 -0.24400142 6.9190283 -1.6123266 2.7113347 -0.64115894 -1.2379324 9.188704 0.72399133 -3.446649 -1.0930673 1.9373069 -0.8811893 1.5516558 -0.2431271 -0.99344665 2.204353 -3.2865317 -3.515128 -1.1339425 -1.6256711 -1.275879 6.7860985 -1.4876457 -4.6665716 0.950393 0.95391643 5.542364 6.4304705 -0.2786318 -6.7238674 -0.5298939 3.647736 -2.0379448 1.3746452 -5.8582053 0.4465031 -2.987659 -2.383866 5.239173 -5.4186363 -0.72284555 -1.7542645 4.0274725 0.8775049 4.1940923 1.991492 -1.7301227 2.3387969 8.047044 9.089878 -5.670884 2.3234756 4.3177342 3.8982835 0.9439985 -7.9857087 -4.4645815 -1.1291566 7.9275265 6.372993 -4.0504613 3.8902411 -0.6429086 5.778442 -1.2921398 5.750896 -1.9722264 6.718579 -3.2258623 0.33227867 -5.5962315 -0.16701853 2.121641 1.5742074 2.522317	N-acetylsulfamethoxazole is a sulfonamide compound having a 4-acetamidophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of isoxazoles and a sulfonamide. It derives from a sulfamethoxazole and a sulfanilamide.
70697746	2.0642376 4.4976463 -2.0311778 -0.46005577 -2.572516 -5.8880143 -2.329999 -1.048442 2.300347 4.6604633 1.5995926 -3.5963807 -5.6619153 8.98641 0.45738685 1.8361993 8.440177 -3.222835 -14.3749 8.612372 -8.548633 -9.96718 -9.869637 -2.6121054 -8.70545 2.9157262 0.3248256 10.863731 1.0341213 -5.5854883 4.554408 0.64070475 -0.37357575 8.726775 15.628751 -1.7114698 -3.410345 5.6891675 -2.0786922 -1.7103374 -8.730674 4.1906796 4.1254597 0.103734374 -1.4368893 -4.0506425 1.6418201 1.4024074 0.20358677 12.5502825 6.109944 -3.2607439 6.1963615 -0.9193562 6.942867 3.700413 -0.7481375 8.093822 -5.600706 0.43302602 4.886212 -4.725493 1.0909402 10.279508 -2.9069667 -0.49752247 3.284334 5.856889 3.1262774 -6.4687715 -4.467635 4.0461073 -8.91265 -0.32575062 3.7251084 -6.8474913 -9.234008 12.93026 4.121899 5.055475 -9.319415 -4.2304854 -1.1207529 9.134096 5.851397 -7.8870163 7.261559 -5.5436835 14.218679 -6.541192 0.04000251 -0.6758429 -2.2924092 3.1873627 -4.6764345 5.032191 0.003124304 0.5539196 1.6853895 -2.8641124 5.3382 -8.03034 -12.104939 0.112561606 10.942873 4.620922 -4.5408063 -5.2734594 -5.301753 9.606601 -7.585642 1.2289629 2.7932086 -0.8219607 11.815148 -9.896017 -0.022514792 3.1356463 9.026617 6.7976804 3.1908307 3.322937 -7.760441 -2.9471438 9.321315 -16.69021 17.106577 4.378175 -6.738784 10.675926 4.6221457 2.0434747 -15.96502 13.4349 16.689695 2.370141 7.6565733 0.6353306 9.8670635 12.578036 -4.343217 -2.236071 0.04573655 5.525817 7.9082885 -2.4998755 -6.856107 14.187421 -9.221063 2.1558514 -0.6949934 3.433188 -9.581454 3.604927 1.3147578 -2.963513 12.931984 4.7835655 12.031009 -7.538242 -13.361078 0.7670532 -12.097296 -1.8869864 -1.894781 -4.8257384 17.643171 8.127679 -7.484718 -3.7478995 1.2851458 7.453919 4.3291473 -0.67670316 -4.013356 -1.9720795 1.43387 11.007304 -3.1515236 0.501868 -4.422034 3.6223886 -6.495026 1.0287838 4.5987315 -5.3230686 1.8160027 -2.9867415 2.6540577 1.6624621 6.4361587 6.939239 4.618353 -0.29266268 0.6507914 3.0308821 1.9925821 -0.2718635 1.9861553 4.5444126 4.8760123 -1.5123048 6.3857536 11.932613 4.0324736 5.245888 -0.36670467 0.5717178 -2.3085034 7.5362 2.1939452 -2.5546412 -2.8238688 -3.5418863 2.121412 5.827603 1.605115 -4.9524536 -3.9574356 -1.5710721 4.1211834 -5.622579 -1.7957672 1.671008 -2.5582147 -8.298334 -6.404343 -0.87700886 -0.03994585 3.6984181 -4.164058 -2.3178174 5.0360537 0.2978818 -0.26623052 2.7681708 5.3692083 1.3218222 -4.03112 -5.976237 -4.1769276 -4.9507236 -3.3416739 1.2072271 -0.5526136 0.010455102 3.891672 -0.79277277 -3.4157639 -4.3767037 6.4311132 2.732712 -0.62083393 6.7129097 0.31510252 8.1140585 5.474426 -11.893362 -2.544176 0.9238954 -9.472473 1.2272408 -6.333718 -1.9331434 -5.8053355 -3.0725267 2.188161 -0.38984323 11.382011 3.8616705 -0.07523681 -4.4385996 -1.2944559 0.81283695 9.985788 -1.7462411 -3.0829897 -5.5227976 0.61190313 -2.5349078 -8.131875 -6.739189 -0.9176037 4.232063 4.1188912 -9.928459 -8.475814 -5.2163296 10.84085 3.0259502 1.5240301 -6.1842284 14.869815 -2.2697017 -0.4041096 -13.802727 -0.4541296 -5.0757604 -0.19846198 6.5921826	N-methylfluvirucin A1 is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl group at positions 3 and 7 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has a role as a metabolite and an anthelminthic drug. It is an aminoglycoside, a lactam and a macrocycle. It derives from a fluvirucin A1.
135398624	2.3927917 15.857375 3.2636602 -0.028787076 4.078596 -23.916613 -1.102454 8.409557 14.752045 5.361153 5.875322 -12.113837 -8.505002 15.254643 4.9616737 -5.0438704 4.4630237 -4.464527 -29.85407 12.337238 -12.260791 -15.718698 -16.284267 -6.2835546 -13.619471 2.4300802 -1.4647552 9.165776 -0.13880244 -9.685833 1.3540171 -0.081864625 4.4364223 10.097783 20.858742 1.7228544 -0.67029935 10.750815 2.2294111 -3.731618 -11.292984 3.6192904 -3.6995034 -4.1775556 -8.594612 1.7581943 3.626059 4.1134715 0.029115558 11.618154 14.491435 -4.9459724 9.79354 5.2181115 15.141544 -4.293175 -2.8533335 0.33617294 -9.386868 -5.705633 3.6421614 -6.359295 4.2890754 6.1640406 -6.2421823 0.19737376 3.9852676 5.3056126 1.4158858 -4.558732 2.063701 4.906324 -13.871259 3.4753869 -0.68595225 -1.9599849 -16.983433 13.00854 2.5318298 4.5957494 -5.958431 -11.031793 -1.728099 4.074295 0.02221211 -0.28323248 13.989806 6.019977 9.018881 -7.8784795 -2.8474245 -2.401124 2.2759566 -0.09911023 -5.96945 -1.5772233 11.51402 0.67190903 2.2512832 -1.8697331 7.5930834 2.4041965 -15.676765 -0.0344109 7.5480633 -0.22877494 4.5859165 0.34897855 3.9587104 10.205939 -11.524192 0.55973756 -0.20539972 -3.5241706 19.63146 -5.2450776 -2.389479 0.55385023 15.0406 9.544372 15.395771 -0.4877015 -23.266327 -2.348998 9.402639 -19.320923 22.980501 10.443941 -7.0675735 13.941046 3.9967675 3.7120023 -15.79043 15.546491 27.358864 4.438579 11.222808 -1.8373975 18.51543 16.97716 -2.077184 -4.033727 3.9185197 9.108908 24.888506 -7.3126726 -6.0832863 22.548592 -17.455765 1.9184464 14.373301 4.476387 -21.864311 -0.45168024 -1.9806168 6.004811 20.552317 13.411497 17.120972 -8.33914 -11.978947 1.3747159 -17.638046 -4.3417764 6.9112554 -10.457144 30.776123 8.060066 -11.089916 -1.9621966 7.836715 7.8152733 12.0332 -8.197311 -0.155554 -2.0277596 14.516912 7.222429 6.278362 2.9742305 -8.3145075 1.6042601 -6.543065 -4.3231864 6.8100533 -6.0440264 2.5522203 -6.182921 2.2565908 -5.7935224 12.662841 6.9164395 1.5285097 2.2710917 -6.0051947 6.8669896 0.6562245 -4.3298674 -3.4801822 -0.36844695 -1.7143062 -6.876845 8.582303 15.0992985 7.67476 4.501423 -0.54184353 -4.2219763 7.359284 11.383708 3.6651773 1.8551719 -5.749339 5.0756073 -3.9663823 9.481 1.4173698 5.881029 6.3059587 -5.500835 -3.8980343 -14.204078 -4.1554723 5.8517947 -7.4966097 -13.425698 -6.546556 -5.3423443 5.8092027 -2.775213 -1.583904 7.1108727 1.5665435 0.9482416 -2.889079 -0.13107099 15.072703 -2.2322793 -6.2501106 -5.357126 0.68385834 -7.480228 -5.0448422 -3.6300762 10.438562 0.47202307 2.6808388 -5.8587627 -0.3047906 -2.639807 7.1054754 5.401963 0.46887296 4.105897 4.9347324 12.040903 -1.3255013 -18.786497 -6.673993 -0.25714964 -6.0059967 -5.2584987 0.33172938 1.9352825 2.5557754 -4.5534987 5.008938 3.5939872 5.7464786 -1.0723219 1.3418523 6.128495 5.718617 -3.4988022 19.14946 11.363473 3.744208 -11.049299 3.6565888 5.3370495 5.072875 -8.812726 -3.6844907 -0.6796171 9.52618 -11.459031 -4.0856247 -8.163226 8.197014 -2.0360982 4.779052 -3.5535216 16.677542 -5.4585176 4.411065 -12.114152 -5.347392 0.68728834 4.0382714 5.911338	GDP-alpha-D-glucose(2-) is a GDP-D-glucose(2-) having alpha-configuration at the anomeric centre. It is a GDP-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a GDP-alpha-D-glucose.
440123	-2.5923028 9.696222 -4.454193 -0.019999176 -5.1894374 -19.338118 0.18521503 -0.52883166 12.451645 10.446818 4.669661 -4.896852 -12.166785 21.948498 8.203191 2.0203454 15.3450985 -6.7477546 -36.81145 16.991217 -11.283316 -26.002901 -16.798138 -0.5973354 -15.2841425 3.7071667 -3.8446136 16.565334 4.239997 -13.826154 8.702731 -1.3295078 -2.3751025 14.8184805 29.839146 -3.703133 -6.9318404 16.577978 -7.374646 -6.5624356 -14.549806 12.836811 2.4249916 -8.585352 -2.8170688 -10.311572 0.6535127 0.96114206 2.3568406 22.736116 13.388724 -12.67164 16.578735 -1.7322915 18.586872 6.3798003 -8.871317 12.453873 -11.136769 -0.33722818 4.9558244 -5.9923353 -0.06262827 25.174644 -9.588993 -1.6240368 8.338176 11.01495 6.0054083 -10.172348 -8.911153 3.718404 -22.480362 6.4697976 3.6720822 -7.7243624 -22.470879 19.55713 4.520129 11.843524 -17.199997 -2.4675546 0.6590101 8.667693 6.3275623 -7.883159 13.093741 -6.8372045 18.484884 -8.963747 -4.727051 3.9674888 -3.613254 1.6881133 -9.941699 1.766321 7.4996448 4.753715 10.205924 -9.783524 13.24516 -11.896332 -15.470161 1.0008651 15.042246 9.716969 -2.6869032 -12.566133 -5.563046 12.029078 -15.854666 4.60297 0.67764443 -5.376184 21.490597 -13.589729 -0.05651574 6.7718654 14.391618 8.064781 8.921484 7.410704 -14.241194 -2.0181925 14.501874 -32.07834 29.35136 8.060428 -16.292355 15.238357 5.9988303 4.3692346 -25.319662 24.474474 31.59952 6.7044015 11.813037 -0.96378326 17.426083 22.108059 -7.681638 -0.36713138 -4.4492717 2.928497 17.470537 -5.714142 -8.876423 21.478334 -21.41471 0.118008696 6.5980577 4.6074657 -20.034561 7.2032843 -2.0972311 -1.5567908 24.254759 8.9054 21.541441 -14.190385 -21.192617 3.4127765 -14.64952 1.697638 2.2422552 -3.6934478 36.06929 17.629026 -20.991331 -3.8528204 14.704336 20.4994 6.7883735 4.4954963 -9.026949 -7.2526317 9.87833 15.580653 -2.8852394 1.9224038 -14.274115 3.5382233 -14.557626 -0.6662461 2.6844997 -9.912265 -1.925356 -0.79152906 4.4172096 -2.8704078 8.099052 8.250888 6.0169206 5.901807 8.82358 1.0586721 4.948038 -2.650632 0.78583705 8.704171 3.812251 -1.6877943 8.950959 20.852365 8.811862 4.204998 -0.4164224 1.7179337 0.27273765 10.515623 4.474768 -4.4225883 -5.050212 -8.867858 -4.3117485 11.7396755 4.8405886 3.8749845 -0.9888618 -4.3647695 -3.487893 -11.585109 -0.2644028 8.940464 -5.809466 -16.097326 -13.433355 3.0846756 5.1858582 2.4877791 3.5821176 4.6233916 5.6301203 0.7119352 -4.1802835 2.962682 8.646706 -2.9939284 -15.994167 -12.036598 -6.8940253 -1.8112847 -5.8674006 0.5599073 5.6781187 -0.8404889 2.9208937 -4.778059 -2.6893044 -15.151895 9.773922 1.088993 -5.991928 13.490151 6.418587 11.973976 5.099371 -19.207584 -3.8148348 7.350802 -15.7742605 -0.49780908 -7.7304277 -3.6002426 -2.476884 -2.8716793 6.0330877 0.100713626 13.209034 2.3606489 1.4389361 -7.565781 2.5853024 -2.385161 18.287788 4.0658555 -3.1892383 -6.428054 2.464585 2.5463774 -10.61332 -9.7076025 -1.2534256 12.390532 4.3808293 -16.23272 -8.882056 -8.204302 16.599081 4.350901 -0.33315292 -14.984605 24.800821 -2.7630746 -2.782859 -23.791174 -2.876119 -6.098684 3.9573684 10.076844	Oleandomycin 2'-O-phosphate is the 2'-O-phospho derivative of oleandomycin. It derives from an oleandomycin. It is a conjugate acid of an oleandomycin 2'-O-phosphate(1-).
5497113	8.528086 25.724478 5.3271337 -9.660295 5.7741394 -26.902525 -7.4174733 15.244816 -2.0605097 18.633139 24.387907 -17.482891 3.0539424 10.209429 7.44343 -10.106271 12.063074 4.478465 -40.64345 15.398831 -18.463448 -17.289753 -17.622301 -22.06368 -19.710585 10.728002 5.36887 25.891096 -10.551563 -17.640953 0.09554633 -3.895781 0.60311294 18.22642 29.28521 13.04125 4.0783844 25.15011 0.2909705 6.7040005 -9.6788845 -6.928134 -6.8173113 -9.052127 -24.99006 2.5942526 7.276761 1.5860035 -4.4388623 12.639885 25.811125 4.254165 17.822653 15.491311 19.432499 -9.870518 1.0085598 0.05549138 -7.477113 -16.519867 4.9020977 -19.27339 10.155173 26.032095 -2.3514254 -0.054304622 6.7678137 1.1579168 9.152921 -4.4263215 4.000119 5.273984 -23.489744 10.314821 -1.0390699 6.290524 -19.522434 16.209307 9.235263 7.7949204 -10.9169235 -7.8485537 1.880754 17.881512 3.1890745 -2.9018772 10.863056 5.550509 23.965635 -17.569948 -2.555383 0.6464045 14.539794 0.898728 -7.8481526 -1.8345222 13.568716 -1.7030247 7.943405 6.3994765 12.978576 10.070429 -15.721556 -2.33721 -7.0804543 2.7325406 1.4836254 0.90794104 11.511485 27.01591 -21.023743 -2.792988 -20.446304 -6.8240495 12.063235 -0.69814044 -9.639676 8.181282 18.217146 20.288973 28.031012 -0.7514244 -20.805271 0.568473 18.687237 -36.088337 34.64588 24.889158 -8.275124 29.30335 20.470518 -5.643155 -20.568298 20.802721 32.82485 -3.5478568 10.561855 0.2151754 34.57001 20.118155 -3.6360145 -5.090702 7.450348 19.370514 33.0446 -33.894386 -10.038255 33.386578 -30.204527 3.0525491 14.9760685 -1.4469163 -31.068178 6.10015 -9.805608 7.2026653 18.786598 26.887104 34.64493 -14.745724 -22.062323 5.8563647 -22.991291 -13.082909 16.263475 -9.374763 30.544996 19.812275 -17.70798 2.2966993 6.9719477 16.772532 11.60614 -3.4124122 1.483125 -3.906589 32.819138 10.527269 -7.7625346 -7.154424 1.4350245 -0.21818745 -9.313305 -1.9854487 21.510674 3.6568305 -4.4462185 -6.289446 6.1055207 3.4253132 16.037603 19.51147 4.1602697 -6.4804516 -2.1153588 12.506521 7.476368 -0.14295442 2.2806334 0.5428512 -7.431144 -8.628397 13.974809 14.672219 5.9749026 -0.84753174 2.6596565 -7.910715 13.7344675 10.422105 0.8204044 7.237443 6.569224 -4.4943323 4.4563127 8.648951 -4.0284243 2.615147 17.176445 -5.281748 -7.139817 -0.4700991 -12.777072 10.8892 -28.83684 -5.4256277 -12.645143 -0.3605546 -1.8360982 2.161274 4.082545 13.262586 -7.4012427 -9.360623 1.1587411 2.3123105 25.577885 -6.222313 -9.951024 -10.185003 3.4336696 -0.9073446 0.170479 -6.644575 11.087213 2.1807394 -0.41457534 -8.609809 -6.9254303 9.66925 20.903137 8.83786 4.326807 2.3395076 1.5111867 3.4524689 12.104314 -22.492588 -12.966292 -7.4740863 0.5651951 -12.650046 -8.1936 -5.7627726 8.3625555 -2.2769108 14.277637 -0.9661069 15.579067 -8.228274 -4.467028 4.061461 11.986961 -0.8223883 19.076681 16.6741 -4.233932 -11.183563 6.958868 -1.9941751 -4.0404453 -0.8226857 -11.164534 2.4559548 17.85375 -2.7607927 1.2317369 -11.019478 14.414833 1.4153298 16.918612 -3.0260189 18.54835 -6.198817 6.556307 -17.221188 0.18074706 9.321599 6.512057 8.130871	Arachidonoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of arachidononic acid. It is an unsaturated fatty acyl-CoA, an arachidonoyl bioconjugate, a bioconjugate and an arachidonic acid. It is a conjugate acid of an arachidonoyl-CoA(4-).
15376	5.460202 8.234486 -0.8909687 -3.9422863 -4.2100964 -4.2381024 -8.890114 -0.40688822 -3.167051 3.6008477 8.20847 -6.1451364 -1.0583252 11.419819 0.8481721 0.066783026 11.188334 1.9162698 -6.8145523 6.547261 -3.222221 -0.6574626 -6.2668056 -3.8978548 -2.6915452 -1.8526428 -1.0532917 10.392367 -2.6879017 -3.8888052 0.6508378 -2.0580785 0.11145593 5.6588454 4.677786 -0.79571366 0.25860187 5.188013 -1.5151113 -1.4930965 -4.683948 3.0625565 6.962689 -3.9623942 -0.07074249 -2.0608964 3.1683702 -3.3444371 -1.5664241 0.5116252 6.0816207 -4.1818886 0.84961224 2.2260265 -3.4201894 4.0176864 -3.8240478 -0.28528678 -6.1048107 -1.4759395 4.0877585 -2.8061845 -4.1511927 10.808975 -1.3994007 -0.86307406 -1.5505894 1.7460967 0.81688493 1.2756771 -3.6793091 0.6317271 -2.6649094 -1.600507 3.0706239 -2.408205 -0.89354897 12.505982 6.3143463 8.32652 -1.7669927 -5.1748023 -0.7709782 7.4917173 1.2304696 -6.375036 1.4003042 -3.6796243 12.686043 -5.0375805 2.0211093 -2.4539478 -3.2593827 1.4177054 -3.192323 8.374327 -3.598262 0.68265945 -5.074068 0.3823929 -0.36172482 -8.256607 -7.52222 -1.2497982 4.0469046 3.1352696 0.56437707 -8.410082 -3.2947814 6.5411797 -1.4832621 -0.6946957 -1.223166 -1.0510851 11.6524515 -5.090182 0.19738603 0.010728873 4.615765 5.101697 0.36849624 0.98995715 -6.499864 1.4013519 9.382001 -9.53474 7.460614 5.3303456 2.3997045 6.3724804 3.0375233 0.4550863 -12.672713 5.9182267 10.048064 3.90287 1.7370567 0.029258758 4.6681056 6.5635595 -3.1615129 -0.07464877 0.5118779 2.9092884 5.1651316 -3.4548337 -6.168112 6.1632824 -2.2714999 2.5158508 1.3988407 -0.46404076 -9.612372 1.4568136 -0.7973272 0.388169 3.1407342 3.4901805 4.857958 -5.3696613 -5.547377 -1.6108462 -8.135205 -4.1695623 -2.7054296 -4.4970617 12.801814 4.558993 -6.152915 -2.068213 -0.8505533 2.2189398 4.7122145 -1.2391738 0.36260736 -0.36107922 1.0884851 4.2165284 -4.7831445 2.1357038 3.0533772 0.9676888 -6.22221 0.6290646 5.2515407 -2.6694999 -5.058033 4.478155 -1.7219777 2.3845782 7.9640584 0.32309097 2.547354 -4.7157507 -2.7183225 -0.121164024 5.8668737 -2.3422956 0.3658042 2.686943 5.481335 -2.222959 1.8881036 4.114936 4.771801 4.220842 4.6499662 -1.3593245 3.9948008 6.6553354 0.19612268 1.2312393 -0.6865922 -1.7124795 6.219264 0.30050936 0.2881479 -2.8674483 -1.1500988 2.3967443 6.1886783 -7.851583 -3.267094 -4.3656826 -6.0787582 -3.690164 2.051116 -2.873322 1.0335647 0.1589883 2.3764536 1.6101689 3.0862813 -1.416376 0.43078503 2.3297482 -1.3763329 1.3512164 -1.6156101 -4.450248 0.0805702 -6.6501174 -6.796788 0.8594794 -5.452613 -3.8515642 1.5500097 3.6866438 -4.568094 -0.23449996 4.8611326 3.726168 4.8607183 -1.8496867 -1.6195148 3.0231128 2.7374234 -4.773285 1.5465658 -6.41264 -4.7308955 -1.4935389 -6.603705 2.715273 -6.2305408 -3.130072 -3.1036284 -1.4929948 3.3929348 2.3933032 2.3371065 -2.9612937 -0.51269335 10.243641 9.060301 -3.8208952 -0.659752 2.2844226 -4.9633017 -4.4850645 -11.532907 -5.511872 -8.228896 4.3531466 1.8974555 -4.216764 0.08868399 -1.2621253 4.618935 -0.08688851 3.243578 -1.1472574 12.944643 -2.070548 0.6553198 -7.529173 1.2448862 -2.402246 1.0858504 7.112606	Vincamine is a vinca alkaloid, an alkaloid ester, an organic heteropentacyclic compound, a methyl ester and a hemiaminal. It has a role as an antihypertensive agent, a vasodilator agent and a metabolite. It derives from an eburnamenine.
71073	-0.9736661 2.7120183 -0.7397008 -1.503081 1.1409171 -2.8677669 -4.561929 2.2554126 -1.7731358 1.5331559 2.701225 -2.3569214 0.02115208 3.775442 2.668542 -2.0489297 0.9002161 0.41715997 -4.205456 1.6087108 -2.3692863 -0.24896216 0.0047691762 -2.0371592 0.1728932 -0.52249694 -1.2406255 2.3689916 -1.0248778 -2.110331 -0.30911756 -0.13471693 1.6873457 0.931922 -0.4379334 1.5296404 2.2376022 1.2442803 0.4053192 -0.6432568 -1.4712152 1.2815819 0.8112339 -1.4992274 -0.7644018 -1.0165627 4.0845895 -2.0332448 -0.5269308 1.3357397 2.7181556 -0.10377069 1.8153629 0.9206805 -1.3236713 -0.17462303 -1.8722783 -2.4621994 -2.9665143 0.2757389 -0.14636695 -0.54642683 -0.04253274 0.6203936 -0.7455131 0.749816 -1.005319 0.06560546 -0.3981763 1.0871937 -0.35988817 0.6718235 -0.8521813 0.44892633 -1.0952761 0.2820405 -2.2931864 3.175514 2.4513977 3.0184124 1.5271266 -0.8404421 1.4619801 -0.040987276 -1.3635964 -0.22540241 1.1467459 -1.2047825 3.1526556 -0.88579863 -1.1960723 -3.7349927 -0.6758938 0.06548545 0.34328675 0.014907412 -0.4341854 0.3024707 -2.6353106 0.361587 -2.294552 -1.9369547 -1.771273 -1.1724752 1.7300718 0.6262432 0.8068593 -2.0851407 0.90934193 -0.26991335 -1.4127009 -1.0843908 -1.5750946 -1.3593825 3.3512774 -1.9902109 1.2586403 0.7632625 0.84233904 3.2126517 1.02605 -0.34517163 -2.8895173 -0.9744925 4.110292 -3.0914178 2.270062 2.3057475 0.22740687 0.18916965 2.0331337 0.79326093 -2.9765203 1.0724268 3.3920007 1.759664 -1.265085 -3.6656227 -0.12234258 3.125986 -0.688849 -0.41384214 0.12736556 2.7863326 4.608414 -2.4390154 -0.21178436 0.658886 -3.7181327 0.16566683 4.938132 -2.6426008 -5.3371916 1.1114894 -1.5399089 -0.5282375 0.7422426 -0.10691169 0.34560353 -4.246771 0.25112337 -0.66041917 -2.2823062 -1.1671779 3.1765976 -1.468542 4.407695 1.4703685 -0.7164389 -1.6435107 -0.1807737 -1.7188134 3.4143069 -0.79777557 1.7842982 -1.4639821 1.8322179 -0.8065383 -2.1359777 0.42546603 3.156161 -0.40125266 -2.2342625 -0.9732649 2.1685405 0.78344417 -3.4999535 1.5607677 -1.3895142 -0.30125237 4.4509 -1.5999974 -1.1989994 -0.9268514 -2.5961132 -1.8897591 0.87280697 -0.2743407 -0.6305051 -0.5523621 1.2879539 -4.6171303 0.21087226 2.0591373 -0.10864723 1.2855141 0.24187489 -0.8999491 3.4483075 2.1853762 -0.56140727 3.3277009 0.98908675 1.6809404 2.2552595 1.5393996 -0.423115 2.2390757 -1.4358627 -1.4957736 1.2125117 -5.153436 -3.4472337 -2.528112 -2.9575229 0.2221812 3.7023888 -1.686546 1.4555668 -1.7006435 0.093204364 4.481554 1.674499 -1.1092083 -1.1476085 0.19437961 -1.4183115 1.3199239 0.79558504 -0.44701752 0.56681603 -3.1772978 -2.9568088 -0.26326433 -0.01557293 -0.8647114 2.5433078 0.18150884 -3.0332904 0.77265155 0.5504407 2.7890491 3.0205464 -1.1470091 -2.3708086 0.669122 1.9049274 -1.752899 0.08200161 -3.8527253 -0.89887273 -0.92482346 -2.2852283 2.671204 -2.9698908 -0.9938922 -2.3461473 0.2608996 0.2814707 3.2627592 1.4514554 -1.0151125 1.1693273 3.930027 5.513156 -2.225748 1.7770853 2.7519097 -0.21283387 -0.0061898082 -2.6949453 -3.2214994 -1.408292 4.18039 1.7414005 -1.4027574 1.9236628 -0.9090656 2.155538 -0.4901081 1.07848 0.92363274 2.5890496 -1.1683849 1.1216081 -1.676719 0.5440777 0.45729822 0.019668603 1.5453113	1,2-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 4 and 5. It is a member of 1,2-benzoxazoles and a mancude organic heterobicyclic parent.
135193	1.1760226 5.089974 -2.435433 -3.6096144 1.0200479 -5.8090887 -4.962147 1.8602433 -3.9667702 3.9880695 5.742669 -8.287376 0.60677254 -1.8354976 -1.541015 -2.4593499 -0.46580064 -1.0216645 -8.087481 3.7631493 -3.4358494 -2.3062632 -2.0221236 -4.310213 -3.1434917 0.765987 -0.51571 3.051848 -4.040436 -5.1764536 -0.46690825 -1.1283544 0.541143 4.298612 2.2003098 1.4042797 -4.646375 5.00195 1.9777151 4.320574 -2.9354086 -0.82842016 -3.3846495 0.6449896 -4.395726 -0.6810106 -0.047255497 -1.8244414 -3.7169764 1.9180784 3.680543 -0.44348973 0.74318415 2.4040065 3.0955575 -0.6423182 0.5901057 -1.020646 -3.4552202 -2.3891304 0.5914571 -3.5498784 3.4427152 3.9200733 -0.97170454 3.0440946 3.4099996 3.6221275 -0.5886479 1.9792397 1.6279101 0.87978303 -5.0737033 1.8284079 -2.9487784 -2.506081 -2.3862612 1.5126061 3.1932015 5.4370027 -5.509875 -4.535512 -4.757529 4.9573216 2.5177398 -3.9759305 -0.2900137 2.6479948 5.486665 0.87634987 -1.2346734 2.2513359 -1.606875 2.8581166 -2.1700175 0.90759134 1.7001672 -3.8284016 0.43600106 2.4363153 2.5960863 2.3291347 -3.0014703 -1.9583639 -0.8196328 -1.1031655 1.8658502 -2.6525745 0.34778607 3.3753014 -4.9652267 0.25582576 -4.282833 1.65155 2.508335 -1.5532541 -0.018549256 0.1999467 1.0514631 3.0195386 3.0334618 -0.93766546 -4.477779 -2.3505793 1.9050986 -3.440315 6.3550925 5.491848 0.677971 1.7960039 4.465819 -2.900468 -2.0504477 5.235942 0.7235024 -2.0546885 0.011003748 -1.1084471 7.054188 -0.17568627 -0.500108 -1.2526909 0.9026979 2.2894816 7.2009735 -4.7878766 -2.7180927 7.614002 -4.573237 0.5097354 2.653984 -0.13808452 -1.5312878 0.103572264 -0.2893884 2.1649547 4.515363 4.109794 3.86246 -0.14838816 -5.640831 0.0026001353 -3.168574 -2.2332897 3.546531 -4.1486425 7.7840495 4.7656302 -3.8465002 -1.7377913 0.17343514 3.3963616 1.5930587 -0.34795508 1.9879096 -2.1148138 9.273663 4.669146 -5.9621267 -7.0850215 2.751104 -0.7547321 -3.851887 -2.003973 3.735231 3.1855772 -3.7180493 0.32628387 3.9759722 3.0745375 6.0663633 5.5235868 0.5279215 -2.6771767 -5.9263835 1.1225622 2.6138937 0.6897514 1.8315288 -1.3380657 -5.5153127 -4.156426 2.3401542 3.7197437 1.1223065 -2.2090666 2.6331682 2.1086051 3.8958554 3.9744468 -2.2179408 2.3911157 0.94055194 -1.1876568 1.2980306 0.9361007 -2.600719 0.4637233 2.5259852 0.6190921 0.14112614 -0.7910419 -2.0601606 0.93042207 -7.703438 0.69172156 1.1127429 -3.431898 -3.776357 1.5171317 -0.6005975 3.6050591 -4.073756 -1.5525757 1.6063081 4.161051 1.1391754 -0.06499532 0.69150263 -0.6791847 2.9251542 -1.5995911 -0.6258648 -0.06144414 -0.19770315 -2.3883185 2.7244606 -0.90225226 -1.6725742 3.5042388 2.4968777 1.9303734 1.3238939 1.5945855 -2.2779818 1.6793733 2.9658496 -5.96833 0.90050375 -1.9919964 2.023152 -4.1103396 -0.21433218 -0.7595741 3.09806 -0.41837755 0.47962922 3.7697818 3.6233501 -0.064643584 -3.3442924 -0.11541179 4.583275 3.1027765 4.316409 -1.328121 1.6656591 -0.009517916 1.91482 -0.34228694 -5.287642 -3.7906585 -2.607091 0.025315642 6.006175 -1.5735053 2.8843005 -0.33752123 0.7594715 -1.5062248 6.7467175 -0.59343886 3.2688105 -2.9588983 2.341556 -4.233295 0.6741497 1.5719417 2.8308198 3.4249704	N(gamma)-nitro-L-arginine methyl ester hydrochloride is a hydrochloride obtained by combining N(gamma)-nitro-L-arginine methyl ester with one equivalent of hydrochloric acid. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It contains a N(gamma)-nitro-L-arginine methyl ester(1+).
5509	-1.4961339 3.4843068 -2.833316 -3.36995 -0.25781205 -6.093005 -3.5250728 5.2178335 -2.5828466 1.904568 3.411415 -7.375329 1.8533216 6.2175994 1.6879328 -3.1464703 3.2423618 0.80750406 -6.4017253 3.6358318 -4.0202456 -1.7839226 -0.4276682 -6.6671543 1.5811547 -1.0108342 0.46303797 6.26274 -3.6669178 -5.811937 -1.2832754 -2.2700384 3.631494 4.0614667 -0.97448087 5.1140084 3.6251578 2.2912025 -0.49099463 3.1399918 -2.212768 2.9985955 1.9720052 -3.9445887 -4.1075735 -0.82880425 6.3951635 -2.6321578 -0.22674571 2.255307 5.433471 -0.34467766 2.9646997 3.9421217 -1.2853302 -1.9803575 -2.2784617 -6.0248947 -3.7317681 -0.57588613 0.37893358 -1.3972476 -0.25277963 1.4278141 -3.0197668 2.1400971 -0.69258624 1.157203 -0.43270493 2.1972501 1.6923631 1.5022509 -2.1940737 0.19528717 -2.1901515 -1.739438 -4.406487 2.5575814 5.964988 6.075859 2.0700655 -4.4236646 0.7523562 1.1494626 -1.0628486 -1.497866 0.78492945 0.11423263 4.313113 -2.3878076 -2.9941607 -3.0755744 1.4341995 1.6413131 0.47174492 2.520007 1.310187 -0.74238324 -5.6660337 -0.50197065 -2.324672 -3.8644772 -5.4034166 -1.9847021 1.5147022 0.4205084 0.46955836 -3.7061377 0.27665025 2.7232373 -1.0453379 -2.2378843 -4.7148824 -3.5920274 4.3718657 -2.8939188 5.488535 2.629024 0.6338951 4.8773923 0.546265 -1.4777069 -3.060542 -0.93851674 4.473271 -4.2008333 5.090451 4.984893 0.75693727 2.1707036 5.7271776 1.4440821 -7.252117 2.1597955 4.9312153 2.120346 -1.25662 -2.005697 4.59027 4.875579 -1.5428101 -0.3349349 -0.7513019 2.8836155 8.417214 -6.4249773 -2.0505826 2.9537044 -5.1310306 1.9162487 6.5274024 -4.781838 -10.883075 0.8838047 -1.528336 -1.3540363 3.4448752 1.8350662 2.9199488 -5.3597317 -3.3471878 -0.52312434 -4.388427 -2.9609587 3.8047922 -4.7957206 8.977148 4.3612537 -4.2454305 -1.8476768 0.44709152 -0.19182071 6.7992616 1.1013166 1.9162602 -2.53599 4.729062 2.5397885 -3.8416445 -0.45416316 8.201641 -1.2456989 -4.189888 -1.1871315 3.794139 -0.62149036 -6.969646 3.2653341 -1.6097807 1.677568 8.334635 -0.96910006 -0.32579598 -1.8001895 -4.181304 -0.97359854 1.8506615 -0.06749052 -0.07523355 -0.4979177 -0.99765956 -6.940877 -0.08129653 2.2379305 -0.58174485 2.0838664 2.9559782 -2.1307328 6.285195 3.7353854 -0.1988363 5.7753572 2.6008592 2.048655 4.3946533 1.295145 -3.0559287 1.7640103 0.35060874 -3.0164309 1.9184613 -5.4773564 -7.861782 -0.94224095 -7.114928 1.7018372 4.6824656 -1.3509284 -0.15233657 -2.7540143 2.7610216 7.6292167 -0.66472673 -3.0462062 -1.0086449 0.2978827 -0.6755103 0.4866316 -0.043638267 0.3182533 1.062247 -3.657948 -4.120499 0.91440815 -0.9331833 -4.163558 3.7313628 1.7815714 -5.2636247 1.4542742 3.8110487 5.670804 2.6473393 -1.001059 -4.804985 0.110942826 3.9181902 -2.2074764 0.09854163 -6.5555224 0.11208421 -3.803094 -4.5596843 2.2236226 -6.1215334 0.7001756 -1.1411098 0.47975236 0.6341156 2.6965091 1.5061179 -1.5222511 2.461242 7.42207 7.0602083 -4.6161785 1.447951 4.3265834 -2.510015 -0.78268564 -7.2693768 -2.9630523 -3.3175192 4.343287 2.0149415 -2.9379232 3.3676758 0.063595355 3.6195593 -1.1623944 4.0075407 0.13626361 6.2615647 -4.1249695 0.22192906 -4.8315797 1.3968751 1.821215 2.6700478 4.261977	Tolmetin is a monocarboxylic acid that is (1-methylpyrrol-2-yl)acetic acid substituted at position 5 on the pyrrole ring by a 4-methylbenzoyl group. Used in the form of its sodium salt dihydrate as a nonselective nonsteroidal anti-inflammatory drug. It has a role as a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a member of pyrroles, a monocarboxylic acid and an aromatic ketone. It is a conjugate acid of a tolmetin(1-).
164623	0.026892833 2.1160748 -0.20821792 -1.881176 -2.3987145 -3.618537 -1.3465381 -0.13976784 -2.1007652 0.4276135 2.6881833 -4.558318 0.5290366 0.9667726 -0.6749305 -0.44619122 -0.6201439 -0.9983096 -4.3223205 1.9262667 -3.1165302 -2.6587424 -0.25979245 -2.8298297 -2.1361105 0.53591406 0.60874206 2.6572008 -1.2902315 -2.1103609 0.40935123 -2.4845564 -1.3403064 2.855681 2.5082 2.2870266 -1.2980926 1.7812207 -0.25273243 2.8175824 -1.3678542 -0.19952913 -1.307499 -1.3777566 -2.356567 -0.38239658 0.1569902 0.73625493 -0.600733 3.3465095 2.431891 1.0528302 -0.10753423 1.9334413 1.5379806 0.43689966 0.9064375 1.066967 -0.5765194 -1.4126294 -0.92978036 -3.5573535 1.763245 4.3245687 -0.74470925 0.6949917 2.6527958 1.2309904 -0.31139147 0.24097782 0.13429625 2.3917232 -2.5534046 -0.84459156 -0.8294782 -0.8045357 -1.9555774 1.2264526 0.30723155 2.0101216 -1.8279003 -0.357125 -0.6380755 2.668157 1.3779047 -2.5259783 0.042906553 0.87912637 3.9813714 -0.34788397 -0.043566056 -0.7539481 -0.38294804 0.93816185 0.09215981 3.0079873 0.051000997 1.1948721 -1.6367202 0.14432111 1.4045708 -0.56726915 -1.8109947 -1.6368383 -0.24520811 -0.90164655 -2.0952632 1.617677 -1.1547976 1.4329671 -0.8854823 -2.7838018 -2.7117474 -0.4187375 0.2629375 -0.1795905 0.07451473 2.8529556 1.4407288 2.045621 0.99103856 0.9727307 -1.8662162 -0.16025417 0.9655696 -1.9532704 3.2451565 3.8235183 -0.7910682 0.041422844 3.4470487 0.28625065 -3.1318028 1.7107109 2.434253 -0.38801628 -0.3894441 0.58890104 4.983936 -0.4303642 -1.9009643 -0.3097706 -1.414175 1.725752 3.279999 -4.7017508 -1.043849 0.86481845 -0.25842604 0.58567005 -1.1139655 -0.532878 -4.122881 1.1467867 1.0796618 -0.16373138 2.3303547 1.9727097 2.4902878 -0.98642904 -2.7077298 0.681938 -0.41288543 -2.6227438 0.504331 -0.7924423 4.0301347 1.6553738 -1.7198318 0.3498028 -0.66349703 3.616618 0.51525575 0.8583061 -1.9625286 -0.39679676 4.363588 4.0918336 -3.030952 -4.649784 0.9935845 -0.65043235 -3.0554712 1.38447 2.3712475 0.4271675 -1.7085348 0.7127446 1.7260844 2.3623722 1.6700578 2.9643958 0.95983136 -1.6209271 1.0323671 -0.047932893 1.9732805 1.0580353 0.14196217 -0.711076 -0.4264518 0.7948997 1.2291838 1.833607 -0.11093894 -0.81259584 1.0852945 0.3512217 1.8400983 1.2184286 1.4921285 -0.83551264 0.46934992 0.4112479 1.2734683 1.3023047 -2.273126 -0.765194 1.7885072 -0.5654998 -1.024361 0.32804513 -1.3449486 1.9022086 -4.6714253 0.4483993 -1.4309297 1.8318372 -2.1818213 1.9915849 1.2646898 1.8817394 -1.5108508 -1.3319447 2.3092463 -0.3930603 1.2822882 -0.5857884 -1.5678828 -1.0448097 -1.2668413 1.1079333 1.563156 0.017012209 1.4933207 -0.8871739 -0.9119824 -1.1471738 -2.095477 -0.003780201 2.2278523 1.0450397 -1.2248049 1.4580364 -0.4715777 -0.76737267 1.1102164 -0.041542925 -0.094188206 1.0645804 0.7699651 -1.4752097 -1.0214123 -0.5488528 0.20776626 1.3731896 1.9195974 -0.2435626 2.349383 -1.7718712 0.8995345 -1.6649048 -0.69575286 0.5380626 2.7432904 0.89961886 -0.13403177 -0.66765416 0.38215283 -1.0243483 -1.9039509 0.8667444 0.31902683 2.016028 3.4108078 0.3353157 -0.22735786 0.3190081 1.59035 0.57603693 3.4366908 -0.55736244 2.6245666 -3.7293077 -1.5228274 -3.4984894 -1.4243485 -0.194914 1.2428725 1.4550947	2-hydroxy-3-methylpentanoic acid is a branched-chain fatty acid that is 3-methylpentanoic acid carrying a hydroxy substitutent at position 2. It is a branched-chain fatty acid, a short-chain fatty acid and a 2-hydroxy fatty acid. It is a conjugate acid of a 2-hydroxy-3-methylpentanoate.
122391273	-0.9408481 3.9906328 0.6565596 -0.4144379 1.1856599 -9.963681 0.01568921 0.519127 4.7553153 1.6445374 -1.5089457 -2.6893024 -5.028913 1.8622183 0.536783 -0.36616078 2.0694418 -2.9427493 -10.833483 4.9068184 -3.149685 -6.7733793 -4.7564173 -3.9599137 -3.7265513 1.8648113 0.23986591 2.665429 -0.09779855 -2.4726555 0.34995997 -0.06002899 2.1983876 5.082082 7.693933 1.3454615 -2.3766356 5.1869507 1.1420835 1.3803499 -5.1685505 1.1997551 -1.0770799 0.4942254 -2.7698743 0.08249887 -0.6957281 2.8054068 -0.95905226 9.399004 2.4306955 -0.87192243 3.5907235 0.32389984 5.905968 0.7466807 -0.77707005 3.0906043 -0.85055697 -2.0624053 0.78283 -3.1798284 2.0312753 3.000002 -3.4863377 0.79225445 1.9951571 2.1077297 -0.6596562 -1.9939873 1.1984594 3.254312 -5.055422 1.5024728 -0.79499984 -3.3935196 -7.5365725 5.816839 0.07381153 2.9913259 -4.9469285 -4.479583 -2.108035 2.6996415 2.8420227 -1.8277831 2.7092078 2.3478808 4.6021886 -1.7045817 -1.1253856 -0.26731753 -1.4290246 2.133422 -1.5992092 -2.5584903 3.0176847 0.45351398 0.4334101 -0.6465974 4.1051903 -0.11173183 -5.3715444 -0.45723963 3.8277981 1.7166606 -0.4719533 -0.28406754 0.5099742 2.6690128 -4.019936 1.7985661 0.5815376 -0.96648324 6.360725 -4.9585447 -0.96204925 3.094154 4.4601293 4.1958485 4.445266 1.5018681 -6.1490097 -2.26944 1.7869393 -9.087881 8.12442 4.3882084 -6.1071415 4.161696 1.4192647 0.6032789 -4.5604043 7.123115 10.343879 2.366119 2.1554601 -0.35226253 8.972175 5.9140034 -3.5940166 0.0075024664 1.7051566 2.3936489 10.256909 -5.433751 -4.9948564 8.542218 -6.7123065 1.8639667 5.199222 1.5830313 -2.672955 1.1935803 -1.0372925 4.1568103 9.727345 4.168064 8.792496 -2.7514381 -9.166358 0.34884202 -3.9205036 -1.0884625 2.9356124 -2.1686876 14.004388 4.0486574 -4.583985 0.093977645 4.183476 4.9853435 3.8799028 -1.5452847 -0.813012 -0.21758305 7.3637905 5.799027 -3.7298434 -2.2839503 -3.4723434 0.18063621 -6.222139 -1.0332605 2.4480214 -0.25642455 1.2892174 -3.749424 1.3442895 -0.1135145 5.5647917 3.5355053 1.6261251 2.2982166 -0.94193375 3.1850176 1.4019607 2.010373 1.4580032 -0.12070544 -1.820246 -0.9658373 3.138201 6.797035 1.6288311 -0.7010899 -1.0021515 1.1914603 -0.27390403 3.8380485 0.14594045 -0.91160226 -3.1349077 -2.6666458 -0.5706642 4.0355897 -2.2156515 -0.87073874 2.1861808 -2.2153406 -1.0739235 -0.84984565 -1.3309448 4.4590745 -3.6113558 -4.914538 -4.8557196 1.2666063 1.298527 1.4240286 0.15065606 2.2638874 -0.22518723 0.657637 -0.9925979 1.9284081 6.074383 0.20989598 -5.3046546 -2.3246264 -1.5317662 -1.0711681 -1.0134476 0.5140072 4.0686884 -0.44215393 1.1627549 -2.5625942 -1.08077 -1.0609499 2.9601557 1.287822 -2.7227538 3.2130487 3.0266316 3.6665258 1.3822238 -8.453865 -1.9992287 1.3120112 -2.5812502 -2.8269858 0.80380696 -0.3262887 2.0231261 -2.152103 4.314534 1.4232812 3.9714606 -0.9028517 -1.3903947 1.557779 1.8965671 0.7643335 7.058168 6.9154615 -1.1486986 -3.9277422 1.8154526 2.7243319 0.1281232 -2.8316772 1.3167533 -1.5075048 5.179612 -4.499348 -1.9410843 -1.3725717 5.128657 1.4170109 3.3748662 -3.443526 7.9855733 -1.3170136 1.7557641 -7.4710093 -0.7114899 -2.2676451 3.9248128 2.4867535	2-aminoethyl beta-D-glucosiduronic acid is a beta-D-glucoside that is the 2-aminoethyl glycoside of the monosaccharide derivative beta-D-glucopyranuronic acid. It is a beta-D-glucoside and a monosaccharide derivative.
24865463	3.4494116 14.347482 8.011657 -12.733431 5.0703025 -25.066366 -4.362068 9.853165 1.1503246 7.7963343 8.863923 -18.206804 -5.237144 -1.2055445 -0.114151664 -9.038482 1.2877097 4.9706125 -35.685635 6.7111983 -13.684969 -16.957829 -6.42596 -27.262161 -12.453923 15.608432 1.5257607 18.584677 -9.53478 -14.326728 3.4920502 -9.954269 0.2723311 16.82082 25.684015 9.8630295 -13.268958 33.55756 -1.3947792 13.132702 -15.185509 -13.441606 -2.892405 -4.244692 -20.527027 -1.1545624 -5.7830915 11.756556 -1.9497885 29.131393 18.793194 5.2338862 17.197052 9.50057 21.353731 -12.528898 0.52739054 3.628019 -1.8507605 -5.883287 -1.629963 -25.994701 1.8220494 26.951258 6.9936633 0.6909181 1.2965142 0.25025213 6.61893 -9.430019 -0.46433067 0.8479012 -15.016596 16.065634 -3.3837192 -4.1203313 -14.859572 20.746025 -0.030108884 5.294502 -18.91285 -9.569693 -3.1050355 14.109504 8.223993 -1.1216184 14.896031 9.408406 27.789576 -15.434984 4.7173 10.864064 10.253979 -0.30290312 0.88322407 -6.6235514 11.655016 1.3770816 11.230965 11.079425 17.25114 8.227614 -19.205618 -1.3447734 -10.032212 13.114024 4.6187205 3.077878 7.2992406 20.196903 -12.452068 15.063486 -10.389319 -4.8206825 14.254089 -7.59696 -7.1185393 10.079092 19.899837 21.346428 28.949234 8.703064 -22.987438 -5.3094683 11.044581 -42.891438 24.979967 25.61379 -5.825703 18.42428 20.219656 -10.001809 -15.243853 19.871973 30.804224 0.30174112 13.3029375 4.5416684 34.72276 10.021362 -19.62548 2.6270888 2.8190513 10.501334 38.449596 -32.77331 -15.916149 32.483486 -24.568497 5.3623085 15.334584 3.7345645 -18.537119 7.578263 -11.431036 13.54143 25.660816 27.460804 42.788666 -5.306919 -32.895092 4.746165 -16.83143 -14.900205 18.727041 0.3471694 34.78027 23.037876 -16.180689 14.497602 15.716047 24.40789 2.54943 -0.83259606 -6.9330964 -0.20047195 34.98143 17.933773 -25.687899 -24.725565 -5.9734173 4.2532935 -17.202093 3.0300367 14.436831 5.6236672 -0.35050595 -4.902476 11.443227 14.873618 9.608424 28.357033 -3.2634602 4.418662 -0.650941 7.425072 3.009088 14.93386 10.997943 4.6457634 -13.73767 -2.9512055 10.754581 17.482916 7.637038 -15.483917 -0.98830646 1.5582137 -1.3674347 9.034336 -7.006366 -4.5508585 3.3777437 -20.64062 -4.638825 5.7418313 -15.168889 -2.9419065 21.90331 -11.887408 -8.310755 9.416291 -10.609551 16.415745 -36.57342 -3.3927176 -17.364302 2.5998352 -8.2923155 15.903434 2.0826979 6.0649257 -8.204056 -8.7570715 -0.4157903 2.9966414 32.662098 1.0809218 -19.10793 -2.375877 -4.792149 -8.22186 5.45552 -6.0240793 13.509252 7.8782043 6.1788735 -10.79831 -8.103361 12.248943 12.856985 0.2471199 -7.977541 6.4506993 9.404919 2.7150304 10.5842285 -26.79467 -18.340075 -4.760749 -2.8468401 -15.164618 2.617208 -8.994467 13.478753 -5.1739907 5.9400163 -9.379261 20.223274 -7.4279532 -10.077153 -5.8915935 4.087477 5.3877697 14.292681 34.20702 -9.083732 -15.250536 19.829391 -2.4377515 -7.4572973 -6.209852 -5.0886397 -5.544533 23.814135 1.7203815 -0.95965546 -7.62167 20.684923 12.709567 18.730719 0.85627705 26.424467 -0.96984524 12.02607 -24.652836 9.102968 -5.126289 14.143304 13.775861	3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-distearoyl-sn-glycerol is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both stearoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.
396685	3.1546626 3.7756882 -3.2937517 0.58361053 -4.4997783 -1.8963187 -3.050745 -0.37773275 0.4905269 6.3353457 4.1961174 -3.2056818 -0.7052982 8.748708 2.5387776 0.005602032 8.429451 -1.3973006 -7.3776507 3.2043118 -4.1249804 -6.5615134 -4.840805 0.8753021 -3.944984 0.5356408 -1.7921265 8.5956745 1.1813147 -3.3300564 -0.5731915 -0.555418 -0.016411811 3.7175732 6.574871 -0.97464144 -1.0778031 2.1478727 -1.7995353 -1.9983928 -2.824807 1.0274885 7.3253703 -3.9392476 -0.92771566 -2.7896004 1.6832699 -1.9062164 -1.9662834 2.255851 5.088501 -3.4656487 3.5865998 2.4605572 0.3967357 5.6652603 -1.0619237 2.7359614 -1.0687244 -0.26476336 4.5614376 -1.9149338 -3.2680485 5.28542 -1.0915474 -1.4403253 2.5181766 2.9692743 0.4610253 -1.6354531 -1.6424489 1.681919 -3.6840591 -1.2028608 3.9028685 -2.5487545 -0.68063885 6.757466 4.2044725 3.47876 -1.4784876 -2.3281403 -0.75202584 5.774064 1.5338092 -3.7874203 1.8651562 -4.1885457 7.82605 -3.3924024 2.6922166 -1.5938832 -1.8735313 -0.24134748 -1.4961059 3.6780746 0.23196138 0.19837001 -3.417049 -2.0514138 1.1226559 -6.223504 -4.8072643 -0.8673303 4.5510664 2.871799 -2.4183538 -4.3946657 -1.8785865 5.1386 -5.1249886 0.7053757 1.11935 -0.36624807 4.19172 -2.2394214 -0.5888656 -2.620744 4.6868715 4.305375 0.7599206 0.56999946 -3.1170497 -1.4349703 5.425071 -6.3421044 4.2829204 1.6679434 -2.2817442 5.648023 1.8330487 -0.71600175 -7.3327613 0.53643817 7.2475367 2.853904 3.2599525 1.8887852 4.305612 5.4802346 -2.8327596 -0.5853137 0.41322833 3.774261 2.17058 -2.304508 -5.5866237 3.1203341 -3.1169586 -0.91983086 -1.6719518 -2.709872 -6.3852944 2.0092406 1.8228436 -1.7120394 3.1012921 3.165575 1.8187581 -2.93287 -1.2354203 1.7477 -3.8747697 -1.6406384 -4.854957 -0.95784235 5.7389607 1.9992099 -4.2363634 -2.0469475 -0.1905208 3.7588615 0.6004764 -0.61087924 0.74706733 -2.88619 0.27488437 2.5812662 -0.53262496 3.8015213 -0.059341505 3.3029516 -4.214937 -1.5136561 3.7116232 -0.59902894 -6.846908 2.6118462 1.0458632 1.2949475 5.416485 3.2817492 2.38763 -3.5919945 0.49369454 1.4287219 7.0522847 0.191425 1.5372646 2.2188206 2.1203825 -2.4068794 4.2823052 4.108079 1.9634244 1.8429815 2.0699592 -2.8886626 1.337853 2.7095032 -0.40937722 3.499354 -1.5512902 -3.6295307 4.214023 0.16327918 -0.72676736 -1.4165522 0.42591894 1.6491512 4.2520175 -4.2968674 -1.325757 0.46273395 -2.6431828 -3.5299618 -0.061440766 -1.2009823 1.4090385 1.0465598 2.1047676 2.184753 4.778434 -2.434924 0.54177034 1.7269958 2.140977 -0.2500078 -0.78880584 -7.3020372 -1.9637564 -2.412128 -4.3020844 2.1119065 -4.3954473 -1.8442264 1.3390436 2.3564758 -2.4796395 -3.4715939 1.2219603 2.3208096 0.062257767 1.3296235 1.2507374 4.209664 3.7234004 -2.5769913 1.0436652 -1.3623464 -4.745254 1.0195396 -4.27727 0.19399941 -5.4294834 -3.454475 1.5200585 -1.851124 2.6226885 -0.7954404 -0.36509728 -0.2387026 -2.3650632 6.3508363 3.9400585 -2.5559359 0.52781516 3.347882 -0.9973192 -4.8767195 -7.7427006 -3.776962 -3.1070285 2.1781185 1.170027 -4.5549483 -6.984179 0.17669667 5.164318 2.8570216 0.6969076 -1.1704618 8.501262 1.700543 -1.2922161 -5.8042984 3.6475782 -1.7186677 0.14352322 4.1065454	Ma'ilione is a sesquiterpenoid isolated from the marine red algae, Laurencia scoparia. It has a role as an algal metabolite and a marine metabolite. It is an organobromine compound, a spiro compound, an olefinic compound, a sesquiterpenoid and a secondary alcohol.
91848245	-6.9319296 14.148 6.7674727 -0.51995075 1.8757539 -43.70276 4.4500813 -1.1038737 25.212542 9.675623 0.93800795 -10.590337 -20.407576 14.296845 12.754232 -6.592669 10.63169 -18.480753 -51.133698 24.742077 -14.304181 -32.71625 -22.717735 -10.885188 -18.78138 3.6332796 4.911557 13.917959 1.221922 -12.518556 3.8957503 -3.7108254 5.5810637 20.078682 34.530285 1.7709205 -11.114937 22.402822 3.9164045 -0.68355966 -22.147358 9.5105095 -2.5396922 3.5209992 -7.6465936 -1.2729373 -0.38966554 12.596025 -2.762656 45.01093 15.202121 -5.1921425 22.944942 4.325445 31.558697 2.3831625 -10.173891 21.27297 -8.491322 -5.1955724 10.488311 -15.1733885 1.8999896 11.81484 -15.223597 0.86287653 10.081615 8.629002 -0.024097262 -15.03107 2.3779151 8.274738 -21.686058 9.094348 -0.5642724 -14.755891 -37.554947 24.899317 0.3726877 7.837497 -19.80213 -15.553576 -11.030471 7.2020946 11.481955 -5.9317408 15.864456 5.852026 17.699867 -6.899784 -3.2908847 -0.39518332 -2.3083515 8.905691 -4.0753746 -9.606856 20.77248 4.195349 0.47406358 -6.938719 17.735355 -1.5985668 -29.423857 -0.32754105 19.34315 8.370096 -4.294838 0.23444971 3.8368235 11.069969 -19.190256 12.837322 7.8236165 -4.4967484 29.811768 -19.162607 -7.7509613 12.303392 20.407446 18.762896 20.161095 7.3149166 -23.85992 -10.416066 15.521839 -40.58033 35.986885 15.604324 -25.704561 17.703371 0.6667919 8.032622 -25.88339 36.019424 43.08914 9.027357 12.318485 -8.126562 32.404594 28.952045 -17.869972 -0.9482856 6.527435 8.256524 47.28433 -15.730482 -16.958946 34.445415 -25.8801 3.525157 18.975471 6.7277913 -17.481106 6.9988256 0.08447321 12.075232 37.983086 19.616793 41.24592 -9.068159 -38.234715 2.6164088 -19.621853 0.5694517 11.889554 -5.759329 57.838566 16.017372 -24.869307 -0.8820244 19.253065 24.501696 17.601393 -3.8710063 -6.980826 1.6492877 28.833597 28.516891 -6.8235154 -4.915333 -22.188204 7.6021667 -21.124866 1.0875181 3.0054107 -6.038032 5.2609506 -15.588399 8.004605 -1.6540873 14.985032 12.346038 7.330779 14.656038 2.7042084 12.684105 5.7553654 2.3167484 4.0452347 4.3816924 -0.3298317 -6.2881665 13.460504 29.41777 11.234992 -0.5608432 -4.6455483 2.1858516 -0.44193697 17.99316 2.83944 -6.241262 -16.34923 -8.132577 -9.909234 18.007252 -4.297387 -1.0030078 8.444429 -12.510542 -5.9824457 -1.2883658 -3.480082 19.937235 -8.456568 -20.917528 -19.91719 8.751553 10.113611 11.247716 0.18596177 7.549807 5.563205 3.3590364 -4.92866 3.0608184 23.413343 -1.6091238 -30.867464 -13.561335 -6.21093 -2.7517505 -1.3082755 -4.866493 16.366812 5.093962 5.910791 -16.240248 -6.281118 -5.629831 6.8259997 8.168958 -12.20154 12.332531 11.134552 17.239681 0.66551816 -30.74371 -12.624648 8.128359 -14.279245 -12.98748 5.5395226 -2.6730077 3.8042235 -10.057302 13.849374 12.647596 20.272326 -3.2092614 2.1575925 -0.4634547 2.645184 4.4237 32.7235 27.585247 -3.6180022 -14.800506 16.855877 12.603765 -1.4529243 -6.1559815 4.7198935 3.4672787 22.549383 -20.231283 -10.180424 -8.690895 26.916 7.422738 12.979318 -14.81215 37.669174 -4.6594996 8.401191 -31.477575 -6.392137 -8.322208 18.566187 8.424455	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[3-O-sulfo-beta-D-Galp3S-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc is an amino pentasaccharide consisting of alpha-L-fucoopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages and in which the hydroxy group at position 6 of the acetamidogalactopyranose moiety has been glycosylated by a 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranosyl group. It is an amino pentasaccharide, a member of acetamides and an oligosaccharide sulfate. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc and a beta-D-Galp-(1->3)-[beta-D-Galp3S-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc.
135398555	-1.4668258 9.574942 -4.0256357 -3.008469 -1.700673 -10.0165825 -4.904101 6.6708455 -5.137092 4.406217 6.0765257 -9.515536 1.2097248 5.1042447 -0.910187 -4.5726004 1.8798203 2.3994915 -12.252265 5.4158454 -10.830487 -6.5493574 -5.606708 -9.7963 -3.9400427 3.2377126 1.8171048 6.193092 -1.6577768 -9.406889 -2.1385047 -5.263184 4.135022 10.588557 6.9235353 7.0009937 0.23108318 5.2042613 0.12865505 4.418759 -0.6506917 -0.7529407 -2.1287863 -3.677881 -6.6443357 0.8525877 4.52639 0.39855596 -2.618154 4.0642743 9.298254 -1.3511233 4.5115285 7.627401 2.8196487 -3.1291668 1.5207918 -6.3043947 -6.6279097 0.44170436 -1.0105505 1.3340966 2.6717122 4.0416427 -6.161277 3.591429 3.3140407 5.4610367 0.5089743 -1.6441356 2.6455944 5.261662 -9.460241 -3.4837122 -4.996432 -2.158176 -6.6875386 4.81533 8.324072 8.751834 -2.7658494 -10.513953 0.59507793 5.700625 0.90232784 -2.6640573 2.6882827 4.9329114 5.169549 -2.7369998 -2.15235 -0.85023326 -1.1054093 3.3797374 -4.9817286 4.8191895 0.8556262 -5.017014 -5.072561 -0.10760042 -0.40511358 -4.145127 -10.182611 -4.8372173 4.8669353 -1.9330114 1.8773621 -3.2915878 -0.77355045 7.3733773 -7.1980925 -5.598506 -8.612285 -2.3942819 9.788008 -4.542222 6.719408 2.6459522 3.825364 9.577231 7.0184107 -3.5837324 -10.98967 -5.259248 9.708616 -8.327251 14.665514 8.38857 0.33644715 6.9607854 12.04369 -1.7263811 -13.194777 6.718814 12.596454 1.9011548 1.5852087 -5.33967 11.34035 6.8912516 -0.356117 -5.510434 2.4470754 11.34718 10.821579 -4.569687 -1.572252 7.9765677 -8.022261 0.7392663 6.510003 -0.6161201 -18.193233 -0.98230314 -1.6496953 -4.8075895 13.502255 0.24218814 4.6421885 -9.063112 -7.3200383 1.3476992 -9.955017 -5.498666 6.22257 -10.786407 12.447151 8.312651 -6.403189 -2.0023165 -3.2271874 -0.897187 7.238457 -2.5837576 4.408967 -4.9027414 7.766875 5.903214 -3.3687153 -2.3016262 8.16936 -2.5550976 -5.2147107 0.1509196 8.6227 -4.533111 -6.442416 5.3777137 3.9740167 0.7888928 14.118562 6.3086414 -0.43306202 -3.09209 -9.789718 1.4490093 5.4589844 1.1972951 -1.1311733 -2.4757624 -2.2847404 -11.104999 5.252842 8.255235 2.0929327 2.6549582 5.5675826 -1.283977 7.1864448 5.1298823 0.15827902 9.373546 6.2473965 1.5685949 11.544974 2.4744349 -2.3067722 0.789482 -2.1603978 -1.5037813 2.7492332 -11.353381 -9.836061 -0.7121972 -13.607561 -2.922165 4.570618 -5.50713 -2.8325508 -2.8037887 -2.3553398 6.813167 -4.094851 -3.1770082 1.7465831 2.1283274 4.4535303 -1.1842891 4.221917 0.75370026 5.8043513 -7.4754925 -6.0242233 -1.7321025 -0.54650927 -6.4209204 4.4217987 2.845574 -4.0925164 4.521532 11.89431 4.800832 2.6501958 7.0315795 -5.555571 2.0561633 9.170649 -9.729955 1.6762067 -6.464456 0.05797586 -6.9332013 -6.63606 2.7328315 -7.6059422 2.516915 1.1598016 2.055471 7.3245797 2.302113 -0.9200336 2.1910946 4.7155647 8.256091 10.74864 -5.0072017 5.683303 2.4759376 -1.8700475 -3.8434145 -10.647677 -6.215026 -4.0767393 4.862312 7.402785 -4.557941 1.6286851 -0.9442363 6.2671413 -2.9676008 6.898649 -1.896214 10.427736 -4.742926 -1.0237168 -7.1596937 2.4538774 -0.19174296 4.79219 4.0033727	10-formyltetrahydrofolate(2-) is dianion of 10-formyltetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 10-formyltetrahydrofolic acid.
91972204	-6.4665246 13.347 6.3852115 -3.9803343 -3.2626026 -35.265114 3.497532 -1.1806662 18.048716 8.719161 2.8996482 -8.720057 -14.246658 5.792155 6.5608974 -2.0984898 9.980809 -15.24617 -39.79801 20.55292 -11.04078 -31.633028 -21.14863 -10.849576 -12.800746 4.682824 8.852829 12.790271 1.9374567 -14.370229 5.694194 -8.074983 3.622439 17.563515 26.876917 4.617529 -9.535429 19.050913 3.0022805 2.0276127 -18.441969 10.41765 0.9371546 0.51508987 -7.8361 -0.4731758 -1.5156208 13.681425 -6.3289113 35.48457 15.969807 -4.8561735 17.754461 6.5660944 25.200958 1.7892594 -3.7734041 21.672215 -5.514829 -5.6541147 11.844869 -14.13736 5.5858145 14.3233185 -13.745754 0.40023863 12.94161 5.779519 -0.2107595 -11.206927 2.2318394 8.808582 -23.053146 4.989805 -1.2549627 -9.680398 -29.157934 17.970766 1.537847 6.2732167 -20.47837 -15.026739 -9.768409 7.1764684 12.360048 -8.607203 14.909564 6.0581346 17.756039 -3.2818549 -2.1596441 -0.5266369 -0.2641898 10.998207 -4.297815 -1.0051005 16.432554 2.9598958 -4.042121 -7.3901944 18.749905 -2.5134425 -25.465511 -4.837471 14.377978 3.7883358 -7.589449 3.340674 2.032986 13.237528 -14.0253935 6.941567 2.074538 -2.6538851 26.313087 -16.945791 -7.8180656 12.404166 18.164804 14.7832985 12.76471 6.5336375 -19.674944 -7.035508 15.136558 -31.055895 28.577206 19.130802 -20.574911 16.013134 1.0711782 12.742589 -28.660591 30.318573 37.978325 3.751449 5.5831976 -5.1230063 36.073742 23.498323 -12.398722 -2.0283418 4.6754737 11.151171 38.28824 -20.940641 -13.218294 29.65231 -20.066458 2.2109914 10.004289 8.943498 -20.902147 8.914058 4.7977834 8.039364 33.368538 19.409563 35.71447 -9.111763 -33.70185 -1.1642969 -17.77651 -2.6294875 8.437513 -6.203712 47.61422 13.697614 -22.584536 1.8431649 13.451594 19.707315 17.00801 -4.0656495 -7.0836034 0.64975125 31.71157 28.937729 -8.561472 -6.060304 -16.460629 0.9786029 -19.785574 5.10997 3.8754835 -2.7408342 1.949432 -10.512386 8.755693 0.24695957 15.594628 10.741428 7.1043854 7.6432695 3.199081 13.1477785 8.431873 3.7792153 5.812938 3.0230527 -1.3264136 -1.2100031 10.069201 23.195133 9.06251 -2.557096 1.2412081 -1.0488183 0.8238745 12.658664 6.9574523 -4.28338 -11.307058 -4.6255846 -5.265818 15.484208 -7.292738 -2.032053 11.580565 -7.4842143 -1.3706871 3.3140872 -5.4979324 19.402565 -12.799448 -14.051196 -16.332024 10.798946 2.6082692 12.72475 0.5578444 5.234497 1.085876 0.3202384 -0.3690417 1.2410771 15.715901 -0.123790145 -26.48981 -14.545988 -2.180255 0.14559366 -1.4519522 -5.857 15.289071 1.0167412 1.123874 -10.851298 -7.347109 -2.1865296 10.053833 6.8892384 -9.574117 11.452483 8.302783 12.074637 2.9446592 -23.239101 -9.305856 5.953179 -10.35786 -13.00048 3.6064715 -2.273691 3.4007514 -6.054426 12.84862 10.546226 20.328403 -7.936018 2.8096664 2.2316477 0.599153 3.8164454 26.60903 24.440418 -5.4307003 -11.53777 11.447254 11.71264 -2.6829598 -0.53529996 6.2190485 1.8917892 18.02437 -15.610095 -10.286327 -3.4703012 21.111576 4.5141854 15.074119 -16.00523 33.96829 -6.363794 4.6722493 -32.248665 -6.3349347 -6.736908 16.854214 10.031174	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc is a linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3), (1->4) and (1->6). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
91848657	-7.948156 9.912596 5.984742 -2.4784422 1.0149248 -34.187096 5.0282226 -0.57719004 19.833279 9.332912 1.2343453 -7.8390574 -14.360356 4.919465 8.006989 -5.060574 8.849968 -17.527805 -38.857914 19.082405 -10.180079 -29.39641 -20.946318 -9.877589 -13.442578 2.7976131 7.750372 11.421606 2.1909974 -13.395312 4.9236627 -5.016478 5.572671 16.19571 26.737135 3.2964013 -9.225746 18.69871 6.3615794 1.85685 -16.720953 9.969284 -2.085343 1.903919 -6.916345 -0.96104825 -1.1857263 13.142503 -2.861109 37.16127 14.324103 -5.5624075 18.781687 5.9082828 28.541792 -1.106421 -5.70915 19.098967 -5.824323 -5.3387117 10.191992 -12.178405 4.8427367 8.918175 -13.509972 2.8277786 10.940022 5.7612996 -0.0837346 -11.490056 2.5585196 8.230303 -23.47789 6.074085 -2.132923 -11.564186 -32.668026 17.3655 0.2882453 4.528403 -21.061985 -13.956069 -11.607701 6.559703 11.927689 -6.81348 15.066976 5.1092033 16.509262 -4.7027373 -3.868922 1.8988326 0.51250243 11.520514 -5.401065 -6.387386 17.447842 3.593183 -0.7754301 -6.6321754 18.255037 -1.4124062 -25.251944 -2.257335 13.80259 4.9486 -5.70958 0.41314882 3.1222901 12.946273 -14.923575 9.456811 2.7188385 -2.1958282 25.08223 -17.071693 -6.218795 12.01432 17.242352 15.220529 14.817512 5.805598 -18.066483 -7.0097175 14.902563 -33.42114 31.620071 16.092007 -20.641157 16.577852 1.6263598 11.070495 -26.442953 32.622345 36.113846 6.0039186 6.6680217 -6.257429 33.50378 24.791536 -12.450162 -1.7540671 4.84434 10.56788 39.51547 -18.525068 -12.561073 30.838055 -22.543007 2.3245995 12.861109 7.212739 -18.681017 9.522584 2.336433 7.189557 32.52721 18.513515 37.432407 -8.197441 -35.566544 0.38692713 -18.321377 -2.5467358 11.114557 -5.9587364 47.026688 16.145597 -23.116503 1.0561596 14.396037 20.224573 16.185743 -2.2125125 -5.841044 -1.512962 28.480062 27.23092 -7.48961 -6.458397 -16.739164 3.5527487 -17.569094 2.32749 2.3511047 -4.767104 2.0432377 -12.624206 6.871894 -0.31260887 14.029978 9.049924 6.095013 10.24483 1.7420439 12.016683 4.543605 2.7286606 4.841727 4.6486764 -1.8784044 -4.9027023 9.075631 24.45123 7.2401447 -2.168 -0.6028871 1.0421777 -0.8177171 12.723642 3.3498135 -5.2629724 -10.946233 -6.005788 -7.7059445 16.516966 -6.2508097 -1.2287728 9.528662 -7.941624 -2.4721467 3.6557138 -5.4194593 17.468727 -8.739 -14.439514 -16.804367 8.3962 4.6247807 11.875711 -1.9057045 4.102399 1.259846 0.28586125 -2.6297073 4.1722074 16.218155 -2.118632 -25.259151 -11.4017935 -2.913799 0.54843825 0.24113211 -7.541822 13.691937 2.8555589 3.8013365 -12.261952 -6.273132 -2.8237307 7.3482113 6.6907644 -9.474871 10.088 8.25058 13.460603 1.6644367 -24.700483 -9.798047 5.313668 -9.731707 -12.802936 3.0978918 -4.07807 3.525486 -6.4386764 11.695167 12.781074 20.34047 -6.4249725 1.7759552 0.5764309 5.0165396 3.9663777 25.679956 23.196459 -4.8679523 -11.546472 14.291242 13.0067215 -2.7662408 -2.0360572 6.6263514 1.7518282 17.662512 -16.575546 -8.75052 -4.5524263 21.229153 5.313498 14.521018 -13.232617 31.299734 -4.313872 7.488351 -30.086035 -5.9820385 -5.281599 16.062555 8.128865	Beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an aminotetrasaccharide consisting of three molecules of 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by (1->3) and (1->4) glycosidic bonds in which the non-terminal group has been glycosylated at the 6-hydroxy group by fourth 2-acetamido-2-deoxy-beta-D-glucopyranose moiety. It is an amino tetrasaccharide and a member of acetamides.
71464643	-0.9294712 3.6412861 0.15424174 -6.658314 0.12459779 -8.9756975 0.19761059 2.5935545 -3.7585437 1.0660397 3.2076166 -7.4455886 0.5800863 -1.9867655 -1.2853012 -3.1348965 -0.6083664 -2.379964 -8.092491 5.259972 -7.178925 -5.8262577 -2.7488155 -7.7589564 -3.2109954 2.8375213 3.840252 4.7372236 -4.1198106 -7.6885176 -0.41912496 -3.3569105 0.5983709 8.288912 3.921898 5.0783978 -2.9826515 5.599276 0.8940257 9.1268835 -2.0792289 0.3250689 -1.3189014 0.86168814 -9.336808 -0.6262437 0.801553 2.0744145 -2.3189561 5.7500143 5.2074246 1.9972997 0.6899862 4.672046 5.773256 -0.83036023 4.041046 2.097429 -0.13197118 -2.9325645 -1.1387856 -5.653482 7.208169 7.0668054 -6.822903 3.8252382 4.1752243 3.5098712 -0.96564525 1.1613714 1.3029569 5.35124 -7.2642612 -0.021752588 -4.027003 -0.84225553 -4.987545 -1.6431971 0.3262461 5.2898884 -8.368839 -3.520708 -2.915373 6.305683 4.8351955 -5.075315 -2.0529237 4.561298 4.100132 0.7737327 -1.9033375 1.7571007 -0.8010592 5.968129 -0.82059216 1.267752 0.35880116 -1.8072938 -2.9896424 1.9375813 2.252788 2.7413309 -2.4987915 -3.3316393 -1.276558 -3.3267243 -3.280777 0.96439254 -1.8603626 5.83721 -5.039422 -4.2490935 -6.770677 1.1482627 -0.61081827 -2.812141 2.6292403 5.2918987 2.790002 5.358823 1.8089772 0.76667225 -3.992693 -1.7386163 3.2298622 -5.62966 10.080118 8.233174 -2.3135262 1.6160601 8.812385 1.3752203 -5.9340987 7.1642866 4.76733 -1.8818936 -3.107328 0.023583606 12.190691 0.21709336 -1.3026016 -2.322569 1.3416088 6.0856466 9.5332775 -8.916625 -2.4503183 5.397429 -5.460344 0.5409951 1.2162123 -0.9553677 -4.818143 3.0761676 -0.75612646 -0.10407308 5.24429 4.100551 6.896687 -3.6086993 -9.801637 0.6863386 -2.5791821 -6.105196 1.2186228 -6.4363465 10.386046 4.8674407 -4.73084 0.7055533 -2.237266 4.9158373 2.254587 1.950037 -0.50596595 -2.9473004 12.410611 8.641279 -9.013432 -11.314925 5.7727103 -3.0747502 -4.64331 3.1091862 6.129776 3.9325762 -4.308234 -0.47656322 4.558754 5.5314884 7.8600016 6.249328 2.7178726 -5.274029 -2.6057537 1.3053633 2.786367 2.4254143 2.9378765 -2.7641077 -6.0196056 -3.4285774 1.7214173 5.2416806 -2.1782913 -1.964353 5.3560157 2.6126366 5.144116 3.3638394 0.9263494 0.48585144 0.72871995 -1.2361405 3.9562564 3.2261107 -7.2070084 -0.34176114 4.7695427 0.53525823 -0.8909388 4.5223107 -4.5465765 4.272616 -10.153455 1.1512518 -3.2947075 3.2895386 -6.3804035 4.942367 1.6339282 3.443475 -7.9025865 -3.5227373 2.431249 2.571737 4.6369033 -0.26280132 -1.5509173 0.4239667 3.6697505 1.9873691 0.721228 -1.3327307 2.0254402 -4.439614 0.25426257 -2.1396337 -5.1672397 1.1131167 7.479049 2.6476858 -1.6754668 3.440058 -3.1140714 0.25142825 8.083673 -4.3435707 1.8516846 0.055047356 2.1548665 -5.946003 -3.0165722 -1.8159491 1.8676671 1.9433607 5.477563 2.731625 6.989724 -3.579468 -1.9804472 -0.5737761 4.833389 5.823173 6.699927 -1.716392 -1.477263 -0.3284579 -2.8283293 -2.9677558 -5.677717 0.11388993 0.20569927 3.3194551 6.2116494 0.15132827 1.4377484 1.4418035 3.6100335 -1.6716146 11.117603 -1.9311997 5.163503 -4.7493634 -2.3627994 -7.114535 0.068479225 0.4446814 5.495874 2.3960598	Met-Ala-Asp is a tripeptide composed of L-methionine, L-alanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-methionine, a L-alanine and a L-aspartic acid.
6991978	-0.15488236 1.3542777 1.6174389 -4.4398756 -0.35289064 -4.8334217 -0.13998201 2.553873 -1.6664801 2.600016 4.0747457 -3.843223 0.25774065 -3.3251193 -1.2859895 -2.9515803 -2.712324 -0.10077201 -3.161365 0.7800877 -5.1274796 -4.675579 -3.6353836 -5.9868727 -0.81107813 3.145376 3.0999775 2.2764013 -1.3112313 -4.0334463 -0.56144124 -4.229509 -0.1311124 3.2047095 2.681508 2.8451638 -0.77427554 4.2779107 0.8182628 5.322623 -1.9945515 -3.41774 -0.47569656 -0.4072715 -3.7047355 1.2564385 -0.1629602 1.5272261 -2.1663954 3.8652146 5.0187654 0.4051535 2.6064413 2.8904805 3.5172052 -1.9370701 2.540596 -0.04151813 -0.671867 -0.539373 0.47600096 -1.8923004 2.1193018 2.475647 -1.4869556 1.9472202 1.9255 -0.67120636 1.0504862 -0.20751983 0.74846834 1.4926032 -3.7295177 0.40254265 -2.712711 -0.32497308 -2.9533758 -0.11089353 0.19443908 2.2953908 -4.3423553 -3.3329253 -1.3283721 2.3883474 2.5411239 -2.569318 1.1513655 2.8001652 1.9313662 1.1292137 -0.43311384 2.382732 0.25082904 1.8632313 -2.041925 0.49687028 1.3280708 -0.8156961 -0.8079537 0.6569183 2.3246143 1.4399788 -2.7237797 -1.6923299 -2.138283 -0.26879513 -0.89228505 -0.95376855 0.33923241 3.7978723 -2.8664973 -0.85579646 -3.3373759 0.5766954 3.1144874 -1.625747 1.017752 1.4638194 2.4704032 3.5660043 3.994279 0.14747651 -2.986257 -1.1614022 0.63179946 -4.6302176 4.7497163 5.2700233 -0.2254588 1.7807906 4.8582163 -0.19786829 -4.0289497 2.9708579 2.4986055 -0.27521026 0.67470664 -0.44230354 8.1731415 0.046723545 -1.2782792 -0.9972146 1.4481006 5.1484275 5.1140122 -6.019114 -0.05817461 4.101516 -2.672277 0.7425859 0.21470854 1.1453017 -3.790282 0.7769905 0.43678305 -0.20158619 4.6946535 2.807718 4.4682546 -0.42690852 -5.3587966 1.10145 -1.6375133 -4.2213287 2.5092394 -3.7762244 3.5580566 2.9075768 -4.9655404 2.8626559 0.48978978 3.7333136 0.3136595 -0.2544242 0.44978064 -1.9500225 6.419202 4.272024 -3.9854317 -7.161526 3.564693 0.49505076 -2.8065348 1.6382269 2.05418 0.77079326 -2.415619 0.6986486 2.2293212 3.2717354 3.380057 6.092523 -0.46070272 -1.1267893 -3.2075474 1.1745013 0.87943244 2.1720147 1.9004358 0.07698061 -4.2631054 -0.59846413 1.2979383 3.356836 -0.8813871 -1.9066544 2.3475668 0.94591546 1.3215063 2.4283178 -1.1680777 -0.46496356 0.30990812 -2.071812 1.3704093 0.9275493 -3.8345644 -0.9283779 2.4230454 0.4421258 0.4773757 4.187335 -2.8113298 1.8396592 -5.8767505 0.20806292 -1.5112227 1.2196872 -3.3098369 3.6348865 -1.629061 2.3516304 -4.0230465 -2.5064492 2.799147 0.05796194 3.1862252 -0.5581447 -0.558597 0.9889504 2.750912 1.0926077 -0.10993031 -1.7673634 1.4853742 -1.5447369 -0.23023222 0.4935523 -3.352751 2.4842281 4.253601 1.1947302 0.42318097 2.5124574 -1.7062327 -0.45837718 3.2147474 -4.5217385 1.0448959 -1.1444643 1.0704703 -3.2663908 0.28628635 -1.280513 1.2514765 1.4162533 2.0866866 1.0496584 5.6876297 -1.9158251 -2.0344882 0.12887138 2.8563993 3.5418944 3.6477437 0.08928347 0.017962337 -0.5390692 -0.32518947 -1.3238198 -2.9739792 0.17205852 -1.9506172 -0.76842904 4.65911 -0.23452052 -0.07711516 0.8947948 3.124155 0.1808921 7.290267 0.6701771 2.690364 -1.6930442 -0.24068403 -5.0645437 0.4459523 0.33215615 4.256688 1.9585488	N(6)-acetyl-L-lysine zwitterion is an amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of N(6)-acetyl-L-lysine; major species at pH 7.3. It is a tautomer of a N(6)-acetyl-L-lysine.
131801212	-3.816144 11.74861 4.3451486 -1.5335145 2.8776772 -29.69804 2.1074815 -0.8723364 17.213236 5.923741 -2.0020266 -8.085451 -17.754297 14.14679 7.636684 -2.2042675 9.026472 -11.296683 -40.63614 16.420498 -10.737055 -24.229267 -15.751824 -8.375579 -15.475543 6.369783 0.2088994 10.865238 2.5017972 -9.700299 4.2683 -2.4854412 3.3495915 14.021682 29.518805 -0.67436874 -8.933374 18.531921 0.056866325 0.5180471 -17.650627 2.7362702 -4.40943 0.42696124 -5.988547 -1.9292247 -2.9752545 9.621569 0.6812699 33.618324 10.185066 -4.3785806 15.789003 -0.98059374 24.021652 0.7888127 -5.920735 13.851658 -5.4979897 -2.4335108 3.640914 -12.031986 1.6220913 11.308364 -7.107981 -0.68637705 5.2742333 7.478611 -0.9616562 -12.42214 -0.23267323 6.1984916 -17.128256 9.378996 0.20397544 -10.031753 -26.043213 19.583134 -0.8290824 6.3420353 -17.737192 -9.554124 -6.5263367 6.4906144 8.373596 -3.5359182 13.236874 2.6681213 14.061474 -7.4056892 -3.2261229 0.58968234 -0.8575212 2.4298193 -3.6307783 -7.8562274 10.8870945 4.431977 4.8752217 -3.6849697 15.923244 -1.7994537 -19.143053 0.09971807 14.758513 8.87933 0.104996786 0.5814252 1.828335 8.788375 -12.998125 11.114441 4.804764 -3.135774 22.90089 -15.222006 -5.092634 7.857189 16.611029 12.2092905 16.265587 6.659707 -18.420504 -5.398263 8.289161 -34.396656 26.641582 12.247643 -20.570015 12.7627 1.8434197 1.4217365 -18.176657 25.497257 33.496372 7.544085 8.596312 -4.5836616 22.9494 21.291378 -14.409708 0.27195862 4.4624114 5.276912 32.747128 -11.00221 -14.074756 26.822638 -22.668905 3.829736 15.046732 7.1039457 -13.092758 6.499704 -4.1638207 10.105287 29.14907 15.3705015 30.55197 -8.350287 -27.756847 3.6372812 -12.580853 -1.1581055 10.025673 -2.535744 43.160324 13.836641 -15.831833 0.41893637 14.535906 19.840662 9.221934 -3.0197275 -4.9704037 0.39798716 18.158697 17.377775 -7.842613 -6.112513 -17.188469 3.2552764 -16.006721 -1.5774801 2.9810488 -5.672521 3.8895779 -11.267234 5.7582693 -0.05383167 10.198359 11.400669 3.032358 10.043295 2.1823685 9.331868 1.2348698 2.7288024 4.891021 3.2896426 0.41268462 -1.8440257 9.877749 21.898006 8.560191 -2.4333591 -6.2796245 2.1573665 -1.7281595 11.635263 1.5830898 -5.1643085 -11.48423 -9.51804 -8.867858 12.499146 -2.0899785 1.2399249 5.7534657 -9.81081 -4.138981 -2.8542306 0.77333635 13.758981 -9.997216 -15.543286 -16.57391 2.7724426 7.3655343 6.722599 0.45181257 4.6717625 3.9394944 1.8121235 -4.833078 2.2596705 19.753859 -0.68131936 -20.9046 -9.277383 -6.1124115 -3.2955863 -1.4290135 -2.2861018 14.724475 4.7907624 3.8978472 -11.405225 -2.7742229 -4.6313 6.4939384 4.211693 -9.966013 11.562611 10.805081 12.79743 1.3159397 -24.848818 -10.220177 7.000256 -12.647512 -7.486441 2.4644516 -2.9492276 5.7274585 -5.636086 11.02274 5.259414 15.308934 -2.0397677 -0.7143671 -1.4629781 1.7717993 0.07035561 22.6889 21.900587 -3.3961544 -11.391209 10.843247 8.713516 -0.09891285 -7.933309 2.2585344 0.43899086 15.755806 -12.41954 -9.437763 -7.802679 19.450964 6.06026 5.3220906 -8.195485 26.596798 -3.3596296 6.48804 -22.42984 -2.5783515 -7.039661 10.64455 6.0410852	Beta-L-Rhap-(1->4)-beta-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-RhapO[CH2]5NH2 is a tetrasaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl-(1->4)-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl trisaccharide unit. It is a tetrasaccharide derivative and a glycoside.
70697729	4.293204 19.852589 7.808041 -4.6080956 -2.61775 -43.27015 -2.831388 -2.1795154 27.755829 16.377087 5.1082234 -15.228294 -22.296606 28.068686 11.941843 -3.3448458 23.021105 -18.120785 -60.245575 29.503645 -17.396902 -37.964367 -31.182745 -9.529791 -31.722982 7.6194816 2.9902198 29.529602 3.1485364 -15.908166 8.17796 -1.4485941 3.6533806 24.211796 49.83571 -3.3865242 -12.670646 26.1593 -3.2322812 -3.6082902 -30.086367 9.046099 6.529979 0.11169624 -6.206798 -4.4693685 1.096521 11.960587 -3.9844434 49.218014 18.797304 -14.327947 25.71626 -1.3443036 32.475895 8.961702 -9.088812 26.669563 -10.74807 -3.4043639 14.134321 -24.004465 -2.1053388 28.700962 -14.126393 -7.0761094 9.925253 12.536533 3.0864658 -22.32396 -8.27918 11.995515 -22.743166 10.989896 7.6458435 -17.396519 -35.159412 35.878284 1.0271727 11.041378 -21.798704 -14.204901 -8.6200695 13.255293 11.083076 -11.703997 25.171568 0.08982651 29.902594 -13.760204 3.7937233 -2.7726245 -4.2918167 4.6015387 -6.474969 -4.1312227 13.705659 7.767478 -1.672168 -10.082581 21.074978 -10.534898 -34.777233 -1.1339536 26.746689 17.009825 -7.447315 -7.0263605 -4.2657914 18.332615 -21.79357 14.910599 15.797774 -5.2966394 40.206036 -25.108887 -10.830607 8.904013 28.122225 22.398909 23.887611 11.207761 -29.974499 -9.692547 20.433805 -55.742737 41.339706 19.783022 -31.330883 23.745224 1.977677 7.1179323 -33.3406 35.15958 51.96017 12.855287 18.46881 -2.0457907 36.61815 33.88198 -23.876965 1.7096211 8.326917 10.30864 43.576057 -19.00527 -23.041306 39.58533 -32.208206 6.440969 15.563941 8.949098 -24.462612 8.993104 4.0828414 12.476613 43.238937 26.433552 46.378048 -13.030705 -45.165977 2.518011 -22.867004 -6.0398636 -0.026569039 -5.7055826 68.86952 18.782993 -27.137383 -2.9417133 17.3634 27.432175 15.309668 -6.02358 -10.691917 -1.4814174 25.175228 31.24262 -9.938719 -1.8063006 -26.237562 11.081132 -27.425089 0.84375966 9.695323 -7.3191447 7.367124 -18.03895 9.974353 0.57872915 20.108843 18.88697 6.6078477 7.326104 6.2449694 17.53832 8.983379 2.2137349 8.149999 9.275892 7.301243 2.2263875 18.215336 35.723785 18.063974 2.1859949 -3.7863994 1.2038041 -0.21054573 23.439812 3.9006886 -9.184591 -24.232885 -18.566608 -10.963205 19.460781 -0.87909865 -2.7014937 9.7011795 -13.234289 0.43129343 -12.169575 -3.6818483 20.573727 -9.112703 -27.18592 -25.264025 6.204624 11.590706 14.825848 2.3315861 3.0568588 12.460326 3.8607478 -3.0849419 5.258842 29.455004 1.3894107 -30.433592 -20.458113 -13.0280285 -5.9309626 -5.462222 -1.2181457 14.218606 4.5230503 0.86230206 -9.690636 -7.3711243 -10.959624 8.413145 6.4881053 -15.137097 13.56897 16.157913 25.475088 5.3641124 -36.74791 -13.725244 11.042553 -23.537483 -9.180932 2.0952172 -2.1837497 0.89310336 -14.696016 14.668107 4.3998203 24.402323 -4.1979184 -0.37320584 -1.2688117 -3.4141402 5.3505583 43.23957 29.2446 -2.676718 -16.056948 10.899631 6.52737 -6.0481105 -13.869563 1.4770713 3.352817 20.410652 -26.371088 -27.211227 -12.539206 35.106094 11.380081 9.289877 -13.565547 51.240364 -3.282207 6.2638187 -41.29941 -2.0474718 -12.0237465 17.922918 13.844696	22alpha-methoxy-3-beta-O-{beta-D-Xylp(1->3)-[beta-D-Glcp-(1->2)]-beta-D-Glcp-(1->4)-beta-D-Glcp}-furost-3beta,26-diol 26-O-beta-D-Glcp is a steroid saponin that consists of (3beta,22R)-22-methoxyfurostan-3,26-diol attached to a beta-D-glucopyranosyl residue at position 26 and a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Brunfelsia grandiflora, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It derives from a hydride of a furostan.
9548797	7.225257 4.696173 -2.0187783 -3.7051551 -4.547557 -3.9615734 -4.1907754 0.45742282 -0.47980797 8.314184 6.427746 -7.7943106 -1.6977869 7.928877 -0.18467706 0.29238516 9.546288 -2.3273141 -6.814019 5.692561 -7.778129 -6.3297386 -9.245704 -2.0881395 -9.321171 3.466057 2.2117715 16.305288 -1.3123456 -6.311 1.8596687 3.1979518 -2.2013755 6.886105 11.087047 -0.65082765 -1.6617725 4.428013 -4.7572603 1.91271 -6.2589283 1.4418393 11.253809 -0.2186101 -3.1839433 -1.8780631 3.474262 -1.6716115 -2.9301026 5.177696 5.2779593 -2.6293223 3.8984497 -0.7557945 1.8994323 6.4933577 2.068923 6.85107 -1.1581155 -0.35550237 6.451651 -9.136648 -1.5075153 11.390898 -3.5117114 -1.2149663 2.9185288 3.9607491 4.5513825 -4.3820386 -5.289958 2.7789924 -4.8350186 -0.97987294 4.090308 -6.301311 -1.4653577 9.797368 3.8574526 4.2239146 -4.545568 -2.2520745 -1.5698647 8.700035 3.9453669 -8.490543 4.3670363 -3.8827534 13.519848 -5.46716 4.649143 -1.9329364 -3.1190534 3.3433056 -3.0097783 6.626674 -2.8304794 0.09207319 -4.145149 -0.57104135 1.0741622 -8.97118 -9.294102 0.6111306 4.076355 5.1990914 -9.62049 -7.2770267 -6.714509 8.790164 -8.17182 2.9601576 4.690878 0.40600106 5.9890723 -6.180271 -0.3449731 -0.05218865 5.4731994 9.035029 2.6874375 4.1519804 -4.2196517 -2.741632 6.09836 -10.42406 9.855889 4.606931 -4.44822 7.6502404 5.1185484 1.2543235 -10.436312 2.1968343 7.1855836 1.2636158 6.4308267 4.357792 9.978212 5.7274046 -6.010781 1.4238513 1.6874335 6.2604322 -0.17057775 -6.131201 -6.799709 7.1332755 -4.233446 1.280953 -5.1968083 -1.9974716 -6.0257463 3.1781769 5.2498517 -2.8992867 5.2315526 4.6841955 7.3407154 -2.9303677 -8.017995 1.5278296 -7.47471 -5.502633 -12.043661 -4.3151994 9.116689 2.559008 -3.628547 -2.2919145 -2.7753937 3.0517735 1.833657 1.4789002 -3.7444043 -3.0285244 0.07267077 9.118429 -4.7156467 -0.08357137 -0.99812615 6.1094995 -6.831751 1.4492753 7.0191274 1.7730936 -0.040993184 -1.178856 2.98579 5.17689 8.118771 8.364229 5.731318 -7.990466 1.1620206 2.585688 6.087674 1.482686 3.4597602 3.5661237 3.333604 2.4894614 6.2800894 8.263272 4.602577 5.4262652 3.612696 0.718641 1.325536 7.1827474 -0.008702636 -3.0185537 -5.7077503 -6.6520777 3.4196856 1.8627876 0.29896215 -6.8251615 -0.36742252 1.487596 5.3503757 -4.6883764 -5.126585 0.38592812 0.15388033 -6.2916274 -5.055732 1.5867746 -2.699 8.177073 -2.6056373 -2.6738205 3.1977882 -0.54906666 3.0902696 4.284699 4.2834344 1.3761995 -0.044951696 -7.884316 -6.293536 -1.7927184 -4.119326 2.4608512 -6.175439 -0.97915494 -0.9030262 5.1702566 -4.3462977 -4.6012864 5.0638156 0.5740163 -1.1743679 4.002905 -1.072486 8.23956 6.6515274 -4.471919 -0.13388535 1.1065383 -6.1740084 1.9869231 -4.826955 0.30174282 -4.8088675 -2.753778 1.6391056 -4.2413483 7.1711454 -0.510097 -3.1277266 -2.2121587 -3.041609 5.94432 8.750905 -2.001181 -3.1449313 -3.4886494 -3.2222 -8.431469 -9.857273 -3.896719 1.0640458 -0.038257882 0.8681288 -8.073184 -11.620214 -3.5208204 10.44634 4.0523033 4.2445145 -1.4052042 11.329178 -0.6568675 -3.9202628 -11.911907 1.0493476 -3.1353524 1.6934083 6.065572	Cholanic acid is a steroid acid that consists of cholane having a carboxy group in place of the methyl group at position 24.
90116260	-2.130235 6.710062 0.6960717 -0.65581423 1.1921949 -10.101777 -2.8216023 1.7643925 6.459834 2.1094692 0.23062989 -5.472175 -3.4849226 8.5835 2.9183388 -2.1020718 3.2631676 -2.7830665 -16.55954 6.131401 -4.3493543 -7.4067645 -6.0468497 -4.3370676 -6.385469 0.8181447 -0.067845516 4.762826 -0.44892406 -4.2360783 1.10947 -0.46513677 3.9382732 6.173139 9.847737 2.5204682 -1.4902519 5.16811 1.1818528 -1.0693897 -5.061195 1.6598636 -0.9429015 -0.82968813 -3.8239262 -0.5067984 2.0639908 2.7290485 0.15147084 9.459001 4.8171473 -2.0659504 4.9786677 1.5009092 5.4649158 -1.1757832 -0.88050854 0.5702301 -3.5587673 -2.688914 -0.5893714 -3.0932536 1.0446879 3.1137486 -3.8527954 0.4278217 0.7639881 4.00124 -1.4843674 -2.2343104 0.7362832 3.699225 -5.4870596 0.15117064 -0.82961106 -2.0468774 -8.331738 7.9683614 1.814092 4.477875 -3.2195454 -5.063308 0.051747978 2.2025182 0.82937324 0.45257908 5.8859677 1.8166051 5.8817015 -4.3149304 -2.6665235 -1.7362972 0.6764504 0.5143015 -0.98433787 -1.3860888 3.8228989 1.5193633 -1.7011782 -1.3444368 3.2165074 -1.0154281 -8.3240595 -1.100836 6.2366457 1.2000842 2.8699358 0.7195426 0.8834769 2.4548156 -4.347752 0.59151936 0.1458844 -3.470262 10.0951 -4.952799 0.06533817 2.1689227 6.5756845 6.116904 6.2649155 0.06879161 -10.759224 -2.2689047 4.816181 -10.272529 10.924688 4.3549848 -4.4907813 5.7252784 3.3915987 1.924125 -7.634157 7.999064 14.731495 3.1103191 3.3138275 -1.5552701 9.616018 9.742427 -3.4181778 -0.876022 2.0767856 4.3570366 12.851103 -4.969962 -4.679176 9.325854 -9.827083 1.3500824 8.011969 1.638362 -10.793813 0.92615426 -1.823431 2.72295 11.251898 5.351299 9.476758 -5.925312 -7.9461427 0.96484715 -6.824472 -2.7015672 4.635227 -4.5044565 16.753654 4.4037757 -3.3588872 -0.31676802 2.2490323 3.0795698 7.053195 -3.6373305 0.2861595 -0.87520105 6.642512 4.554737 -0.117871135 0.32475355 -3.4973252 -0.8644526 -4.468984 -2.076789 4.3909264 -3.6918335 0.76054573 -2.0996103 1.8182322 -1.8442739 8.258698 3.3144612 0.54282445 1.5647476 -1.8603239 3.7885835 -0.17058542 -1.282728 0.26500088 -0.8914685 1.0406655 -4.010234 3.9482796 7.1959043 2.323274 1.5138243 -0.9662465 -1.8240573 3.6206021 4.5904355 1.9073734 3.025326 -1.2153794 1.2067368 -0.5451728 5.050676 -0.7959863 3.9073112 1.6157312 -4.0671787 -0.69180554 -7.017969 -2.8901567 4.0640717 -5.3936787 -5.34858 -1.9120224 -2.7179215 2.4117591 -1.9354059 -0.7973819 3.6514761 1.3639799 0.06463018 -1.8592892 1.0514625 7.0910244 -0.23942077 -3.3554099 -1.865813 -0.6721414 -5.254506 -2.719851 -1.1131651 5.339047 0.2894117 3.007492 -2.8035603 0.0033058561 -0.08170065 3.8575473 1.9807707 -1.4501426 2.920263 2.2068725 4.7196655 1.6539776 -10.376499 -3.4689808 -0.7952108 -3.6992822 -4.6172724 -1.7700013 2.318609 -1.010018 -2.3902411 3.1094074 2.574542 3.4599774 0.67679894 0.7330664 2.1655035 0.7551118 2.237069 10.3307495 5.704016 1.9108429 -2.9560103 2.9696128 1.7876863 -0.72098076 -4.0051546 -0.65870434 1.1183964 6.4999022 -5.9934325 -2.1491737 -1.6829735 6.4389215 0.270614 2.3399427 -1.7941644 10.198052 -2.1865563 2.8569841 -7.103998 -0.27318576 -0.60426617 2.5438845 2.624159	5-(beta-D-glucosylmethyl)cytosine is a beta-D-glucoside derived from formal condensation of the hydroxy group of 5-(hydroxymethyl)cytosine with the anomeric hydroxy group of D-glucopyranose. It is a beta-D-glucoside, a pyrimidone and an aminopyrimidine. It derives from a 5-(hydroxymethyl)cytosine.
9548691	-0.02426831 2.7754197 2.1286466 -4.522747 -4.1129446 -6.7457066 0.2854483 1.8352242 -1.6593015 3.2409096 4.0938315 -2.6633606 0.5817725 -3.494008 -1.4057934 -3.0635183 -0.60783756 -1.3171288 -4.4824834 2.6007836 -4.0207615 -5.622219 -3.2237601 -4.9653287 -2.0583522 0.90729773 3.9268293 3.344113 -1.6717982 -5.0519714 -1.8724947 -4.9652305 -0.04894557 2.7449121 3.4563997 3.2019105 -0.91012824 3.7447586 1.6112543 6.629867 -1.8388292 0.25625443 -0.1556556 -0.625048 -2.4864578 1.3914878 -0.1047643 1.3517686 -3.2411814 3.1548176 5.819482 0.4232396 2.3846953 3.56075 4.1334147 0.17648278 1.6216604 0.33585122 -1.2641699 -0.875303 1.2211397 -1.3863795 1.5873091 1.6398487 -3.501744 3.57182 4.0007944 0.59722614 1.7894601 -0.8903368 2.6962972 4.1296678 -5.989583 -1.7636757 -4.373055 -2.0790586 -5.116093 -0.44289994 0.16085267 2.1737955 -4.770327 -4.2042074 -2.18309 1.9157506 3.680489 -2.8066247 -1.0023501 3.320664 1.9521275 1.6914552 -0.9476917 1.0016706 -0.7199527 3.9907045 -2.4597154 1.7295445 2.2169313 -1.3274387 -2.8322809 -0.86592203 4.034765 -1.161014 -3.4897926 -3.591268 -2.213672 -1.9674999 -2.633349 -0.9377882 0.14720428 3.1282423 -1.5624367 -1.8560203 -4.059838 -0.36654407 2.833151 -1.20134 1.3514755 2.2436442 1.7852855 3.0300515 2.8158252 -1.4754567 -1.4589703 -2.0168686 1.0859946 -3.5982497 6.1897707 5.7773285 -0.9020737 1.650718 3.6971917 0.75993884 -5.8333235 4.757481 3.861889 0.8609722 -0.261646 -1.0714567 9.815663 1.263213 -1.1051877 -0.9757226 -0.3063522 4.8829126 6.5434384 -7.202559 -0.6021038 4.198011 -0.6432661 0.7166847 -0.61080885 0.63769543 -4.914048 -0.012506962 2.179644 -0.30344576 5.390565 2.1360068 4.698226 -1.1844856 -7.257387 1.3942322 -0.9235317 -3.6032238 1.4996581 -4.8501935 5.7340007 3.5311983 -5.098325 1.9905401 0.11440052 3.7005596 1.8945193 1.0395347 -0.19475074 -1.6568974 6.3074684 6.3916025 -1.2916169 -5.6373315 3.1117744 -1.2716419 -4.2487454 2.1746678 0.51458156 -1.1575711 -3.6347823 1.8316083 1.5961866 1.970791 5.070138 5.121634 1.8849632 -0.7059049 -2.6395242 1.4215567 4.0315814 1.4239303 0.82843804 -1.1161664 -4.317558 -0.883155 1.7165167 5.000281 -1.1522033 -1.842607 2.7782269 0.7221711 2.6427014 2.8181741 -0.08171341 -0.18239087 0.6416505 -0.6581764 3.2734616 0.56339103 -4.1249914 -2.1121082 3.1815016 1.3769209 0.83374864 3.6906917 -3.9877741 3.3183467 -5.934803 0.9575551 0.108762085 2.4732385 -3.3235955 2.0982995 0.05604033 2.6315184 -3.6156445 -1.932908 1.953179 -0.1898182 2.2027142 -2.0576527 -2.9916737 -0.78431517 2.8700976 0.9686624 -0.63157064 -2.6662276 2.3305712 -2.1123533 -0.30613306 1.4533838 -2.4824262 0.83439785 4.21689 2.5207143 -0.8313616 2.082383 -1.2364635 -0.9414605 3.349785 -2.7584348 1.1767766 -1.0578477 0.70341617 -4.5872097 0.64917874 -1.6569483 -0.91349834 1.7148423 1.5760838 2.1958299 4.176181 -3.1724472 -1.2440578 1.1601208 3.7294853 4.7212076 3.019301 0.9699197 0.96186393 -1.0603453 -1.1705642 0.14359114 -3.9383516 1.5881052 -0.87367785 -1.3070395 3.472032 -1.3104517 1.0119239 0.48953682 2.366894 0.33866292 8.0383005 -0.77090204 3.0868735 -3.331549 -0.55232733 -4.842878 -1.3734586 0.11812166 5.316931 2.0402267	3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-) is a dicarboxylic acid dianion obtained by removal of a proton from both of the carboxylic acid groups of 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid. It derives from a succinate(2-). It is a conjugate base of a 3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid.
643995	-4.125298 10.615518 3.0582626 -6.471879 -8.914939 -19.857334 0.27796882 -1.7766433 5.0131035 4.916651 5.994248 -5.5028768 -6.9844856 0.57255226 1.043203 3.011172 6.623974 -6.688705 -22.421999 12.891436 -7.63822 -23.098446 -12.405808 -6.5662355 -5.1222954 3.8801427 7.850403 9.504754 0.6178002 -10.714445 5.0881796 -10.407863 -0.50310254 11.596864 13.474727 7.079835 -6.3425255 10.85188 -1.794822 3.4336972 -10.903777 8.267108 5.1915326 -1.7479593 -5.6578574 0.20640066 -0.75644547 8.961818 -8.850389 17.370054 11.423285 -1.9284097 8.064826 5.668764 9.871556 4.8960905 1.2375972 17.551971 -2.2232692 -4.2626324 9.950383 -9.638236 6.1777687 14.798225 -10.065077 -1.5549634 12.466505 3.7053812 0.6196351 -5.239116 0.84537476 6.5675197 -15.4350395 -0.3001396 -0.31598407 -3.451471 -12.515551 9.716048 4.1468287 6.0867147 -14.026188 -9.815585 -4.3659077 6.9144835 9.572398 -9.792529 7.441339 3.4894252 14.332662 0.8105018 0.73759747 -2.3861516 -1.0179808 8.613494 -2.9227276 9.507484 7.7681375 0.60462075 -7.102255 -5.073798 12.266132 -3.6034334 -15.086901 -7.7487383 7.7231255 -0.7996962 -10.412748 4.6438456 -1.0325534 10.587139 -8.188141 -1.3386234 -1.7128725 -0.94157267 16.147064 -9.438355 -5.7652025 9.330579 9.519085 8.128297 2.5812132 4.8121023 -11.171061 -3.429821 10.476714 -13.603402 13.848826 16.727129 -11.147367 8.935121 0.793618 11.3840685 -22.71583 15.764175 22.746231 -1.9887941 0.37958074 -1.7124927 27.873697 11.286922 -5.4585724 -2.9046593 0.049534768 8.853677 18.969404 -18.90501 -8.125487 15.821317 -7.241978 0.09298532 -0.8354879 7.287314 -15.595693 6.3454313 7.855629 3.0963984 20.412712 12.128162 18.177814 -6.7693996 -18.548176 -3.7522895 -10.86047 -2.547821 1.0347787 -4.4926214 25.702423 6.539894 -14.452268 1.689851 5.6704035 10.544243 10.497609 -3.0704236 -6.279948 1.0126989 24.513834 21.639997 -8.020467 -5.787853 -7.078418 -4.1805644 -14.557909 8.708138 4.0726357 2.1561813 -1.2582446 -0.7566016 7.515097 2.3241355 11.497472 8.682341 6.5147004 -0.80460393 3.6317763 7.6418347 11.695502 3.9173913 4.850923 0.34151983 -1.0001035 3.2936702 6.9611573 12.690803 5.781957 -1.799647 5.3302097 -2.538371 3.139843 6.494087 8.588636 -1.6618025 -4.9726048 -0.9520699 2.4470272 7.077543 -6.9544587 -3.1910937 8.944047 -0.83891463 1.7972611 4.247243 -5.5930576 13.487985 -13.550933 -4.9735394 -7.507895 12.097758 -3.824871 10.311807 1.7891836 3.7294548 -1.9891953 -1.0388597 4.107239 -2.296069 4.9076605 2.206185 -16.288488 -12.807965 1.0317947 1.8636761 -2.7541752 -2.946845 9.598121 -3.0699766 -2.6773527 -3.2544887 -7.193312 -0.55964625 10.427161 3.8098106 -4.7785187 8.417189 2.3508384 2.7135704 4.8262944 -8.4316845 -2.5606475 3.9731936 -5.357617 -8.868691 2.1819122 0.10285565 1.312752 -2.3372808 8.334212 3.796857 13.228878 -8.620404 3.3315392 2.0124369 -4.526051 3.8769493 14.921023 13.621238 -4.739009 -5.577035 2.8367171 5.322232 -5.1772604 3.4593983 4.7431693 3.18676 11.03257 -8.331051 -8.08584 1.720407 12.133487 2.1899643 13.260559 -14.897136 22.69627 -8.057424 -2.7814982 -23.644964 -4.450718 -5.106835 12.143179 8.478325	Alpha-Neup5Ac-(2->8)-alpha-Neup5Ac is alpha-Neu5Ac-(2->8)-Neu5Ac in which the configuration at the anomeric carbon atom of the residue at the reducing end is alpha It has a role as an epitope.
24778951	7.377141 11.233768 5.1901145 -14.646774 7.666416 -11.803329 -6.02912 12.798898 -10.647238 8.434489 15.994718 -16.998428 4.4456043 -2.591913 -2.5719433 -10.711853 -3.0103533 13.310882 -24.003824 -0.4042738 -10.99952 -9.393069 -0.1928454 -25.772802 -9.341761 16.895966 -0.6529806 21.770254 -13.723819 -14.565859 1.1861454 -11.849334 -3.9135907 11.937576 17.834513 13.829315 -10.075191 33.427464 -3.9321122 14.669614 -6.520562 -18.407831 -4.091159 -7.8590198 -24.255854 1.4336603 -1.828851 5.34811 -1.7004697 10.431729 18.936476 6.039503 15.158236 9.801403 13.589439 -18.028076 2.618662 -3.7561538 -1.7864342 -9.052072 -2.900307 -23.976686 3.5065613 27.497215 12.234838 3.2231095 0.009469941 -4.6433096 11.337967 -6.7934732 -0.72611094 -1.9062487 -12.233756 14.388841 -3.4846225 3.5209272 -7.8512797 13.722659 4.2246017 6.264112 -14.069506 -3.14486 0.16733567 14.4197 3.4110222 -0.4009087 10.32238 8.863317 28.137787 -13.267366 3.257533 13.566368 15.502318 -4.1719594 -2.2632043 -1.0066222 8.515616 -1.3047584 14.281852 16.490753 13.189208 10.896615 -9.738703 -1.2555346 -23.742815 10.115138 4.5989685 -2.4477644 10.254204 23.70721 -12.707476 9.933557 -21.358269 -3.6221251 6.2613645 5.087517 -5.312501 7.909433 13.700474 19.37091 28.464832 5.9493923 -15.920155 -0.4466233 10.079826 -40.620483 20.800295 28.045301 3.3417182 18.638119 25.37828 -16.824158 -10.324253 10.36069 17.003323 -3.0710828 11.729763 6.8378224 31.32148 1.7689676 -15.171274 3.3679101 0.3427874 10.010159 27.344122 -34.309555 -8.169482 27.282772 -20.357294 2.635682 8.73932 0.6409974 -19.770697 5.0357347 -12.351949 10.666458 11.999881 25.627384 35.70342 -2.9472547 -22.664127 8.515381 -15.070262 -17.098871 19.428257 0.27881604 12.873864 23.30724 -12.174773 17.785503 14.114578 22.742302 -2.2929964 3.828423 -5.3617697 -2.1548722 35.19604 10.773829 -24.937765 -27.946266 3.0929155 4.788257 -11.508907 -2.0224447 16.274483 10.198938 -7.2013564 3.254464 10.31917 18.549957 8.051105 31.925707 -4.928125 -2.9206178 -1.0932372 1.9017588 3.2100823 15.672912 9.683974 4.5947 -17.663326 -2.9522078 7.9491262 7.4976687 7.312975 -13.622046 2.0569744 -0.24455056 2.5771773 4.112781 -11.605308 -2.7542386 10.012628 -20.06418 -2.0236678 -0.9753456 -13.034632 -1.3896997 23.705324 -7.127135 -8.1732025 14.254841 -13.221254 9.369782 -39.98903 2.2684875 -12.795179 -0.12677374 -11.727749 14.799518 4.6213055 7.6721163 -12.027844 -13.257442 4.459916 1.9954029 27.669678 -1.2454585 -12.15117 0.60037035 -2.0202036 -4.773427 8.375494 -8.032065 8.225063 7.1473246 4.47641 -3.9231293 -6.8290653 17.514305 11.559249 0.5755397 -0.6068498 2.4698758 3.7561347 -5.309822 13.132983 -17.496927 -14.915724 -10.762548 6.440967 -13.014036 -1.2370182 -12.117461 17.592669 -0.78170764 1.559785 -14.435456 16.801504 -7.975347 -12.758433 -6.703438 6.9997907 4.7131376 5.048592 27.168808 -8.484728 -12.683283 16.220139 -9.915843 -8.564237 -3.8484275 -10.14306 -4.603609 19.036898 9.336356 6.5392413 -5.697298 12.995285 10.697222 20.254078 7.4493246 13.881533 -2.976197 12.156608 -16.149033 7.3403854 3.3702633 9.502499 13.004411	1-[(9Z)-octadecenoyl]-2-docosanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and docosanoyl respectively. It derives from an oleic acid and a docosanoic acid.
52924900	5.9477806 12.252288 3.9196916 -11.087046 4.699196 -11.05451 -5.9385204 11.204528 -7.363149 7.293237 11.6711235 -12.851159 2.939453 -4.6666193 -3.3032093 -6.9101586 0.83144635 10.887363 -19.214542 0.8679795 -9.363105 -6.198074 -0.9659956 -21.263428 -6.6640396 11.406338 -0.32815364 16.87901 -11.263923 -10.948491 1.5141599 -8.044698 -2.742388 10.723232 15.071531 9.467323 -7.595251 24.478142 -3.261942 10.288962 -4.6480074 -13.143329 -3.1110046 -7.3694024 -19.681705 0.2736403 -3.0756166 6.5500407 -1.6786423 10.718309 14.173117 5.9770403 10.535366 9.991705 9.404949 -13.5956335 2.5975032 -3.2844222 -1.8657429 -8.144858 -3.4667645 -18.00716 4.35997 23.314625 8.308887 2.0291255 0.74716336 -3.326701 9.701119 -2.0743926 0.47235146 -0.20818889 -11.8377 11.017842 -4.2893624 2.132962 -5.973599 12.883462 3.956752 4.9143395 -12.009199 -3.1584444 0.040843606 12.179636 2.9418626 -0.4833328 7.6785197 7.5622478 23.412941 -12.332793 3.4039438 10.228199 10.807455 -1.9676688 -1.9857453 -2.1350796 6.5932426 -2.802748 12.127758 12.241847 11.248756 9.370075 -9.492006 -1.9437199 -16.486185 7.0602627 4.6963787 -0.6890751 6.590996 18.412966 -9.351156 6.878657 -16.37063 -2.4100573 3.7133865 0.39556015 -5.066669 5.8975334 11.37504 15.254114 21.375767 5.604404 -13.596161 -0.88816696 8.48815 -28.740599 16.933672 21.17904 2.063891 15.388391 21.091063 -11.583283 -8.70897 10.940605 16.217678 -4.106234 8.180848 6.349817 25.563759 3.64953 -10.999783 1.2009908 -0.6549335 8.911614 21.374926 -28.198946 -8.496745 23.264864 -18.028198 3.4706278 7.4575105 1.7119673 -14.066045 4.1735725 -9.741479 8.437352 13.270059 21.366777 28.524078 -3.8930068 -20.526903 3.636088 -13.385594 -12.82547 14.129098 -0.5273754 14.25853 16.772594 -11.277217 12.785248 10.17661 16.474714 -1.072511 1.2902812 -4.8395915 -2.839176 27.075178 9.630605 -19.59401 -21.494831 2.0288432 2.4288185 -8.800519 1.4261563 14.109768 8.869431 -2.041956 0.7476973 9.182721 13.754542 5.3591423 24.708704 -2.5981104 -2.1984937 -1.434256 3.1787968 4.078094 11.757531 6.7654395 3.0152967 -14.750524 -2.7811704 8.0711 8.2516575 4.947323 -10.532247 1.0521853 0.64902925 0.9037374 4.2675076 -8.412642 -1.7372572 8.33109 -16.102373 -0.15462826 -0.29349774 -10.758346 -3.1393232 18.510847 -4.8508086 -7.100506 10.3505125 -10.442382 10.058995 -32.762604 2.486576 -10.985114 1.0206008 -10.563342 10.996742 2.6847165 6.0921874 -10.3652935 -9.674591 1.935307 2.6549869 23.501839 -0.9940523 -9.18392 -0.38922256 -0.8013952 -3.1262076 6.352558 -5.1093454 7.278343 4.176741 3.378544 -4.182911 -5.3731833 14.228784 11.531964 -1.6538057 -1.4641697 1.5132806 3.5611587 -4.2874293 10.750661 -16.75636 -11.12186 -6.8945155 4.452848 -10.60274 -1.1003065 -8.762912 13.651699 -1.5399766 2.2042766 -9.697051 13.01444 -7.183175 -9.383408 -4.3953943 5.3338833 1.2636384 5.1712127 22.896494 -7.6833987 -12.026485 12.331816 -5.558138 -6.6841397 -3.2398665 -7.7274237 -4.561612 16.233925 5.444956 4.525963 -5.4609747 11.317408 7.9796495 15.361268 2.798019 12.128436 -2.3693008 8.831573 -12.781505 6.75184 0.7259023 6.53233 10.681644	1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and myristoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a tetradecanoate ester. It derives from an oleic acid. It is a tautomer of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion.
53477570	0.44302416 13.040146 0.67884547 -14.556929 7.6683025 -9.057453 -9.2514925 11.072524 -8.57326 6.442666 10.892248 -11.698426 0.90643734 -0.73188937 1.3143406 -11.601019 0.99473166 5.1838927 -19.386711 7.9935136 -15.039968 -11.61908 -5.8357143 -23.002329 -7.210744 7.4458327 4.992116 18.920025 -12.948291 -11.876339 -4.6901035 -6.6735926 2.5695424 12.127194 8.302254 10.40824 -0.103133716 25.018917 -5.644701 9.829952 -8.723636 -7.25327 -0.9487691 -5.3052225 -16.016275 -1.9200113 7.5797153 -1.9112631 -5.7626085 12.894223 15.964422 0.98001206 8.440991 5.9008703 4.4850955 -9.2325115 1.5941005 -6.8278804 -5.165204 -5.7099977 -2.4104047 -6.5878544 6.3208632 9.019375 1.9265654 6.346019 3.7914135 -3.7767644 3.6085842 4.705539 2.1922355 5.3481565 -7.5533395 8.04191 -8.5122 0.6450559 -9.308435 10.243028 7.8769894 10.568628 -11.211564 -11.6123495 -2.97351 2.4120007 2.4169574 -5.4679766 1.5671037 7.8238816 24.784483 -2.0631952 -3.491633 3.227463 1.9976147 5.387201 -3.422951 -3.1021993 3.9655044 -8.77164 -2.5327325 8.572601 3.7218106 5.322346 -9.785599 -9.867382 -4.356359 1.3023403 5.8471546 -10.886998 4.096328 19.122616 -17.352417 -2.1558537 -18.00966 4.8177896 11.349203 -6.29386 1.3558178 3.0848558 1.1724089 21.440796 15.009901 -1.488163 -17.063396 -5.3368244 12.113641 -28.14604 23.004786 17.19218 -0.021710917 13.936945 24.028013 -12.533289 -12.795132 18.398724 14.311484 4.710297 -3.5963228 -6.8193574 23.453773 9.148976 -7.0898104 -0.08902216 1.4367939 13.301443 23.695665 -24.050898 -4.1000137 20.352365 -19.389845 4.074537 14.398072 0.7036785 -9.9309635 1.1976136 -9.1860695 5.280532 16.297527 12.793533 18.41405 -10.569846 -18.927998 -1.6710136 -13.549299 -12.342056 18.55643 -9.617594 17.745995 12.872236 -15.768338 4.3049383 5.9690814 9.51401 7.874753 -7.027336 3.2385795 -9.368375 25.28389 11.1128435 -20.375452 -19.891333 12.855423 -2.3896167 -12.450174 -0.1298581 10.473954 8.768151 -8.852548 7.5139866 3.2424426 7.644914 15.956383 14.352369 -3.7604167 -1.8230112 -12.571257 -1.451164 4.4256287 7.4266376 2.2542577 -0.49436548 -16.571402 -14.130812 6.8022814 12.870423 0.67161655 -7.0793147 1.9530737 3.005615 3.8802843 11.510527 -9.160608 2.094699 3.260533 -11.522944 5.984591 3.7860577 -14.147674 4.145405 4.791143 -0.50145674 3.5273678 3.5629551 -14.314248 1.1624455 -26.278904 0.5720577 5.318877 -2.0310087 -2.5891721 -0.7735658 -0.51614785 10.081715 -8.256677 -8.629503 0.5256131 4.7751203 12.321313 2.987287 -1.865334 3.4109135 13.879176 -3.568484 -3.066921 -5.9785137 7.514644 -6.0188785 10.235886 -2.0495367 -9.184494 12.195251 11.330332 7.1154947 11.078455 -1.5975149 -11.432744 -2.2959125 14.27209 -19.557793 0.70275563 -13.820198 4.825499 -12.698085 -4.1622896 -2.5717711 8.288015 -2.5009449 -0.4617933 4.463063 7.474584 -3.982162 -3.899748 -0.94768345 13.293131 10.873501 22.127455 4.987973 0.2511755 -7.043261 2.41365 -1.4221598 -11.088398 -9.998424 -10.05904 -0.14011604 18.069637 -2.8385258 6.274241 -2.206009 12.38455 -0.2906747 12.662306 4.4369245 14.180677 -3.5385756 13.961341 -12.742083 4.9459696 3.2229872 7.7206225 11.056992	N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-23-(indol-3-yl)-20-oxo-4,7,10,13,16-pentaoxa-19-azatricosan-1-amide is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a polyether, a member of indoles and a monocarboxylic acid amide.
14353914	0.2754401 7.1332793 0.55695295 -3.8409297 2.7147372 -10.96008 -2.7402818 4.480096 1.2041188 4.8483458 3.6435306 -8.484739 -3.001027 4.511997 0.6590371 -5.88147 -0.43031386 -2.4161885 -14.479981 5.543771 -6.4286723 -8.338179 -8.784295 -6.551181 -4.6884103 5.146124 0.20241281 3.803907 -0.79284424 -8.409868 0.2981084 -3.0072937 3.0626037 5.8462234 9.493365 2.186604 -2.5740798 7.2296467 2.0615294 2.2111723 -6.147419 -0.36584294 -0.89919215 0.2717128 -6.7651224 1.4502342 1.2198603 2.1616697 -2.657114 7.1422358 7.179843 -1.1099286 4.820388 3.2635002 6.3648057 -1.6976173 -1.3901169 -0.25990868 -3.0713577 -2.3215392 2.2898347 -4.8016233 2.4864829 3.902663 -3.8355129 2.149182 1.1937461 2.0375326 -2.901103 -1.7206527 1.3823053 2.8301854 -8.050955 0.21735133 -2.9666286 -0.8852662 -7.871795 5.7064905 0.26418537 4.215381 -4.441302 -6.916449 -1.911823 3.1711884 1.0883824 -0.7682493 4.2275476 3.5566661 5.559801 -2.5136888 -1.7429627 -1.567769 0.862015 0.88051605 -0.9611722 -0.8962445 3.2765872 -0.24860282 -2.818294 0.6906212 4.378085 0.93861413 -7.576442 -0.8233271 1.4557815 1.2116224 2.9496012 0.47286755 1.8528812 5.316324 -4.7868185 1.0654111 -3.6100214 -2.5025952 10.201199 -3.6351454 2.3534222 1.6390346 6.7653146 8.841856 8.517582 -1.8190551 -10.199285 -0.5570562 4.5422754 -11.57568 11.891679 8.131777 -3.2540977 5.4835443 6.3588576 0.79403824 -7.8266573 7.4461565 13.583508 2.3075604 2.058412 -2.3682606 12.320871 5.124227 -3.0076938 0.58561593 5.007825 5.574857 14.346753 -6.6303415 -5.6628304 10.769992 -8.702659 1.9687544 8.40982 0.15625009 -10.368866 1.1646602 -2.4954133 3.2548535 11.020621 5.7421784 10.407511 -5.035725 -7.637576 -0.36251664 -6.406041 -4.3120947 5.996997 -5.7896967 17.013758 5.512383 -4.513167 1.8873512 3.0840216 3.2542238 5.619155 -1.7038388 0.88421375 -0.4738068 10.165869 4.867918 -3.9017816 -4.872099 0.26829726 -0.9301297 -5.696074 -2.685982 5.022224 -0.95535564 -1.653794 -2.735935 3.3712003 0.68913954 10.34022 5.04698 -0.95926076 1.0417354 -3.9367418 4.0519276 0.59582365 1.3900099 2.5083642 -1.549272 -1.678441 -5.1124654 3.9290729 7.1127667 3.5411384 -1.1405329 1.6029845 -2.2030642 4.8241034 3.537941 -0.78689975 2.7679012 -0.35363883 0.35624444 0.84190464 4.905406 -3.3066373 3.2736292 4.081065 -3.45417 0.37535632 -5.4154086 -4.639653 4.1520104 -9.371297 -4.055526 -4.5110455 -2.6024106 0.8715663 1.7753973 0.24869138 4.607049 -1.4241803 -0.5232709 -0.6804875 -0.24188823 7.2601957 -1.0494293 -3.089505 -1.9040891 1.4423177 -5.796023 -3.4809637 -1.1217906 3.8693252 -0.38027805 2.6078975 -2.850005 -2.4130452 1.4100578 5.668321 4.690154 1.079617 4.6623354 2.3089192 4.571516 3.1759286 -10.610095 -3.4668183 -3.147454 -2.3848574 -5.3140755 -1.9155716 1.1272681 1.8021613 -1.147959 3.2940822 4.1415086 6.3091288 -0.90125275 -2.1896677 2.5340028 5.072253 4.2120194 10.034773 4.9667373 3.4925377 -2.0921936 1.4551287 0.601649 -0.77420276 -4.850531 -1.766779 0.33305347 8.195622 -4.6505537 -0.70063275 -1.8632491 5.215415 0.62018 7.068424 -1.4268761 9.655279 -2.3649578 2.940737 -9.766742 0.4307072 0.9355748 5.0398607 2.9445033	Lysidine zwitterion is a zwitterion obtained by transfer of a proton from the carboxy group to the cytidine ring of lysidine. Nucleoside used in tRNA Ile2 at position 34. Ensures the tRNA only charges Ile and not Met.
118796929	7.8132176 10.879344 1.5613812 -8.013041 -4.1405263 -8.910154 -7.2490387 4.503074 -10.459663 7.728158 12.756203 -7.231943 5.6569963 3.4616454 2.142586 -6.693037 6.528143 3.5635397 -15.094502 6.1639113 -4.6853976 -7.891484 -3.0720422 -9.445034 -7.9664917 4.2219267 9.44109 12.749737 -5.997964 -8.540791 -2.216704 -4.833672 -4.826125 5.885984 14.59208 8.107064 1.9981587 4.5376916 0.4543007 5.44044 1.4255286 -3.992281 0.4443388 0.62744135 -6.7063837 5.4255323 -1.3382787 0.32227468 -4.066625 0.4558971 8.434416 5.90402 3.4077265 5.414887 0.032106355 -2.7508965 -2.5700498 1.3087744 2.4014597 -4.9999337 1.8388088 -6.475659 -0.71922344 7.5650506 1.1181893 1.4209349 4.5128207 0.12968618 5.418367 -9.055494 8.048999 0.74093366 -7.96256 -0.32553324 -3.6609192 1.8814194 -8.096309 6.586385 3.118841 6.242861 -5.007268 -0.32070792 1.3859888 9.869205 2.1451223 -3.510598 -5.1976695 -1.1958745 9.099712 -3.103626 3.4960477 2.7556622 5.52498 -0.20642053 -2.2178066 3.6990523 -1.5922976 -0.61804074 -3.6697342 1.5372173 5.330269 -1.284775 -6.4027214 -4.3907075 -4.4524546 5.3114843 -4.3665524 1.5355574 3.1773343 4.8541455 -5.383448 -2.5309596 -12.035725 -5.407884 0.027489785 -0.25398362 -7.196872 8.226175 4.867384 10.054646 11.698428 -2.0025785 4.0569897 2.0000782 7.142574 -14.773736 9.517583 11.046107 -4.725451 6.091898 9.1349325 -3.4620314 -5.8701005 3.2592561 7.349883 -6.7219367 1.2076771 -0.79225266 13.248039 3.230887 -0.41225755 1.0526712 3.0816305 6.449251 8.180233 -14.930097 -3.7215407 6.3586087 -3.896828 -2.283164 -3.2438986 -2.2944481 -9.523716 3.2085307 2.6155539 -3.6460729 -1.3763825 8.308466 11.856227 -1.8253661 -10.713642 8.791012 2.500097 -5.5425706 8.079109 -0.94100875 4.2659173 9.640108 -3.367021 3.8753135 -2.9695156 11.954202 -1.3565358 3.5386937 -3.9480104 3.7249436 11.908367 4.722614 -3.7538855 -6.0887213 5.1728992 0.903093 -10.947038 -0.8545627 4.700821 3.034862 -7.293329 -1.2488999 1.6071607 6.099647 5.0914288 11.286299 2.7468486 -4.605207 4.7082944 6.7357097 9.272983 1.4990609 5.6924767 1.4343995 2.3225124 2.1925259 0.5751063 -0.5757306 2.1833472 -3.9074783 2.424434 -6.220239 6.8351955 -2.4028096 0.13690507 3.126554 7.460765 -5.9972053 5.4823284 -4.0363164 0.11715414 -7.6415863 4.7288947 -2.4622898 -1.1881007 8.693489 -4.9029193 3.7814085 -12.346349 4.5145035 -6.8337717 1.6419717 -2.9544446 6.08255 3.8812065 3.2956727 1.3149579 -4.025726 4.3946714 -4.7802815 3.4502552 -6.359418 -6.394892 -10.625959 -3.901085 -1.4883333 1.0026251 -6.376673 2.0069077 5.865129 -5.3883 0.7158763 -4.772499 7.0992575 7.8322153 3.7401307 0.8110868 2.5873418 0.8850488 -6.3603764 9.791608 0.34994647 -7.3749814 -5.3544793 5.8914084 -6.576206 -3.2979429 -4.1573753 0.7599615 6.0905647 10.996249 -1.2424941 7.5641294 -2.7217052 -3.2708147 -2.1143541 1.3159842 2.5085096 0.8581157 9.350205 0.7081584 3.8201733 4.4744263 -3.8283668 -9.248512 7.8959794 -4.4404783 3.7655518 6.902841 4.963771 0.8869828 -0.89869606 7.2551947 6.25705 6.8668404 3.0685256 3.1393723 -2.068495 -0.7066625 -1.8629305 -0.6757085 3.216713 4.6662374 2.743077	18-oxoresolvin E1(1-) is an icosanoid anion resulting from the removal of a proton from the carboxy group of 18-oxoresolvin E1; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an icosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a 18-oxoresolvin E1.
22049997	-1.8193755 6.149272 -6.132276 -4.315185 1.2248204 -5.518373 -9.929542 6.0698476 -2.0128002 2.0630152 6.1720366 -9.563673 0.27726048 14.046594 2.821338 -3.3465726 7.0994415 -0.25075844 -15.142056 6.848036 -7.6703205 -4.165474 -0.8452296 -9.032412 -1.2112309 -1.2520691 0.79116267 9.933547 -1.8557419 -5.5097737 0.689256 -0.9830747 5.637418 8.163744 -0.9909524 6.9611845 6.1769023 4.1543193 -2.2257962 -2.3692272 -2.2979808 3.714411 1.9566302 -8.605451 -2.4096766 -3.9957929 10.209451 -6.2538137 1.9133874 4.03929 8.872744 -0.5386931 5.259306 6.4424677 -3.0714629 -1.219305 -2.115219 -8.556604 -5.617047 -2.462647 -0.30077836 0.9540664 -0.6760332 0.3349454 -2.0660279 1.9899417 1.3191577 0.89713705 -0.40747684 6.0113254 2.0912364 1.7020353 -2.156806 -0.40735945 -5.275299 -2.8140533 -3.4224532 6.6674347 15.216717 8.860592 3.4796994 -5.5266185 0.9865694 0.9400036 -0.4081451 -4.23338 1.1889677 -0.033967182 12.671367 -3.9318485 -6.751327 -7.1944036 0.8208937 -0.18120298 0.92380923 4.352907 3.2376816 -1.16589 -6.6979213 3.5993254 -1.2950436 -7.8346334 -7.8357115 -2.6637828 2.7605412 3.093674 1.7412746 -4.508692 0.68916786 4.5724726 -4.4245124 -2.579508 -4.3988166 -3.7765634 7.1520524 -6.189394 3.6317523 3.1768744 1.1683522 7.881097 5.0123334 -4.6033616 -7.2375417 -2.591099 7.5895452 -8.251847 10.551164 6.393589 -0.24119082 5.689906 9.455706 -1.1349983 -14.007953 4.472726 11.852695 5.788996 -0.25667393 -4.3044014 5.2354755 9.415919 -3.8064427 -1.227395 -1.6068885 4.767544 11.714872 -12.428029 -4.0972557 5.568819 -9.598368 1.8646736 8.074735 -6.7162547 -15.431016 2.9474764 -2.163772 -2.2221441 8.056805 2.771034 -0.12828992 -8.241899 -2.5555143 -2.743771 -8.0216 -3.9716551 6.3823385 -6.9360595 11.934489 4.9694405 -4.513338 -3.403521 -0.65817153 -2.4305112 13.477948 -3.198071 6.615398 -6.589404 6.543616 2.6181517 -5.247316 2.3970394 10.768695 1.3206323 -3.999419 -3.3799593 6.887411 -0.98996806 -9.944335 6.170567 0.14231391 2.971764 10.904456 -2.6613665 -1.7349126 -3.138133 -6.0150633 -4.2848744 0.70429206 -3.621963 -1.3097514 0.6633224 2.4749517 -9.387833 1.6578214 2.828307 -2.2586696 2.5270994 -1.624207 -4.270809 8.733689 4.2623935 -3.8578374 11.3225 4.142016 4.8020406 8.585956 1.8783617 -3.7781167 5.783757 -4.3230467 -3.2639716 5.561175 -11.220099 -12.016987 -3.3070626 -9.981813 -0.48225743 10.109698 -4.7192297 3.3727405 -6.0138664 3.8871517 14.580319 1.8941095 -4.74595 -2.5006616 1.6304955 -2.9481416 3.3430853 3.3562436 0.16793053 3.6303563 -7.9085517 -5.6694474 3.1625876 -0.122233905 -3.61019 8.59635 3.7832518 -7.3169284 3.394586 3.6000657 9.622992 10.747511 -1.0026696 -10.049697 -0.7580906 4.8187537 -7.077604 3.3206294 -10.209898 -0.60563886 -3.4419243 -6.513277 4.9469614 -11.220082 -0.59104496 -2.4857655 0.7909243 -0.47162893 4.060108 5.7062116 -2.9910233 2.942522 11.323329 15.735274 -8.332667 3.7695472 6.5702653 -0.40582553 -1.3191497 -12.5700655 -7.2350793 -8.794208 8.352697 5.881776 -4.4364777 3.0651104 -1.7449023 5.2375154 -0.6107039 3.1934156 2.2725115 12.447252 -7.2974715 3.382105 -9.120855 2.0928733 4.958086 1.8798256 6.3681197	PH 797804 is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an anti-inflammatory agent. It is a member of benzamides, an organofluorine compound, a pyridone, an organobromine compound and an aromatic ether.
86289443	0.166911 4.839703 -2.0765178 -6.110384 -2.4341006 -8.159121 -3.4618378 5.1879745 -1.7040081 1.919556 7.1617713 -9.638375 1.5200245 6.0321994 2.2064083 -4.052976 5.0481987 2.8400388 -10.8116045 3.152875 -4.577401 -9.580454 0.023632914 -8.97907 1.9227436 0.28125906 1.6181998 9.960333 -3.157907 -7.710123 -3.2999623 -4.683388 3.1149971 4.8783913 1.4892913 7.3485208 -0.09840423 5.8901105 0.65079427 4.57789 -2.848937 -0.80157334 1.1012491 -7.892042 -1.9762683 -0.032480434 6.697812 -3.3626497 -1.2494752 5.171262 8.92146 1.0237743 4.49592 8.353632 -0.75827444 0.61211157 -3.9420955 -7.5311394 -2.8394878 -0.9701924 -2.2731297 -2.4038293 -2.8988771 1.3506844 -3.3739564 2.078855 2.874751 4.3106 -1.365312 6.5906115 4.519078 0.8182585 -3.473038 -1.5553811 -3.4111145 -4.7508187 -8.225772 8.050804 10.071052 11.070416 -0.7949458 -7.5977597 -0.75484776 2.5486104 1.7320721 -1.5124748 -1.1165787 -0.6421483 8.2371235 -3.36433 -1.8271512 -1.0316366 -1.1932545 1.870724 -1.0480787 4.10044 3.5989199 -0.8074189 -5.3352494 -0.095169 0.22376509 -7.610273 -9.828601 -4.51962 1.8930424 -1.4747233 -0.5939256 -4.8917084 1.6154422 2.1492405 -3.9834137 -3.7880871 -6.776646 -0.86616427 7.0306334 -1.7444892 4.423293 -0.0056981742 2.940474 8.883639 7.471641 -2.645105 -6.550658 -3.2301009 7.5418434 -7.6937413 8.606003 7.4348497 -0.88615704 3.687117 8.631599 -0.70560515 -11.559822 3.5998766 11.643455 6.018166 -0.584409 -3.770849 9.287467 9.48322 -4.238102 -1.5906337 -6.034265 6.1388283 10.288647 -9.712962 -3.6314285 2.5351565 -6.1191545 1.9067607 8.51276 -2.77817 -17.088137 1.4138509 -2.316001 0.05532848 9.161094 2.296823 0.78129 -7.5543985 -6.418597 2.0314162 -3.6255884 -5.0835266 7.214081 -7.3791785 11.196598 5.846463 -6.08024 -2.4274263 -0.6343785 2.8824105 7.9300313 -1.3193443 0.2513127 -2.0298648 7.942983 3.1269417 -2.5632524 -0.11343515 8.461002 -2.454528 -9.06889 -3.1921926 3.1120129 -1.690768 -9.946487 7.6743093 -0.8174353 1.7013347 5.6734657 4.683051 1.8581804 -0.38954985 -9.659613 -2.8083167 5.937014 -0.70098764 -1.4664619 -1.7371898 -4.1134787 -10.643578 2.0937233 4.911766 -0.5909403 0.6784672 1.5742865 -2.818426 6.4731274 3.3467648 -1.272082 8.252605 3.0472262 0.11493634 6.1110163 -0.8284717 -3.812403 0.94846857 1.995771 -1.9272358 1.4638427 -2.519911 -7.1967297 2.0045161 -10.79604 0.7954964 7.129756 -2.947734 0.41929442 -6.3559723 5.8328757 9.291264 0.6663998 -4.8841224 -1.1356515 -0.41881645 0.970969 -2.0909634 0.9095066 -2.4898267 1.1636739 -6.5848737 -7.567515 -0.027848661 2.3648372 -6.1473565 4.842414 1.7154869 -3.765358 0.43183926 6.186377 6.6949234 2.1135516 -1.3708185 -4.025805 -2.1074564 6.3668904 -4.7246637 2.4805117 -9.377953 2.1842306 -10.871572 -4.258541 2.4123893 -4.2656946 2.1104178 1.7063318 1.411996 2.0444157 1.2775462 2.2070532 -0.64235294 5.1226306 14.3579035 9.877173 -1.0407743 3.737246 2.2773414 -0.4602155 -2.9073927 -11.761256 -5.6908364 -5.3854146 5.3817124 6.888602 -5.077915 5.1215844 -0.9048062 7.9795775 -0.2417377 5.648924 1.8429039 7.0312943 -3.8851619 2.5864758 -7.7297034 5.6535416 0.8515669 4.145508 9.26299	Aklanonate(2-) is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 5-hydroxy groups of aklanonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an oxo monocarboxylic acid anion and a phenolate anion. It is a conjugate base of an aklanonate.
11742055	-1.4139143 2.5893145 -2.4588783 -3.8072317 -4.252543 -7.3018923 -6.1526484 5.049473 -1.8063103 3.5695786 7.481968 -8.339446 0.52037203 12.213388 6.388373 -3.831748 10.025943 -0.41380584 -15.124938 4.081246 -7.0248175 -6.3001533 1.1523912 -7.637556 -0.8601054 -2.8572032 0.111925125 13.373937 -4.728608 -5.192301 -1.703581 -1.9485693 4.408768 6.719604 3.009427 7.5005827 3.7598205 2.1572049 -0.13881457 1.3174323 -0.653464 1.497243 0.18050966 -9.90992 0.17522177 -2.5090945 11.4118805 -5.057865 2.1197662 7.554174 8.791827 0.41172808 5.602336 5.4470363 -1.842127 3.7473457 -5.2779665 -6.7280684 -4.4293923 -2.9200761 -0.43695173 -5.515403 0.09842983 5.027724 -1.1962717 1.5032595 3.2660966 4.128054 0.19173408 4.8810115 1.3115046 1.0811584 -4.8216624 1.166542 -3.2963853 -2.83932 -7.590353 11.972939 9.674049 10.324529 0.36959374 -2.9838762 2.1988678 2.4776633 0.38524142 -2.6734107 0.8806244 -2.8520002 12.417769 -3.37746 -3.1823683 -8.633284 -1.054024 0.7608198 1.9408675 3.937237 1.6380666 3.2921872 -5.1247997 1.1027683 -2.3564286 -7.016815 -5.203703 -2.3030465 3.7592895 1.3904709 -1.8314643 -2.2663493 4.0036125 0.2330207 -6.4410567 -4.2502847 -6.645273 -2.265967 6.0524993 -4.191236 0.5377227 -0.21948296 3.5270395 10.285183 3.9870863 0.04197285 -4.8296933 -2.912693 7.4586525 -8.828921 7.6326885 8.067021 -3.620936 3.8235302 6.7553773 0.21885702 -11.561672 3.502062 10.21167 4.9436607 -4.793716 -4.235391 4.057728 9.579433 -6.43607 -3.723232 -3.1225083 8.097038 13.054839 -10.897438 -2.305468 1.4997576 -8.8899555 -0.84629947 8.440388 -6.756322 -18.582216 6.0130277 -2.8293009 -0.30927733 3.5170655 2.3394058 0.94555795 -10.054671 -1.5428528 1.9772719 -2.9404726 -7.2542543 6.5705953 -2.3405101 13.3076315 7.4655423 -4.614772 -6.1465235 -0.25872102 5.752677 6.7406383 -1.1680212 1.8682065 -4.470627 7.0145 3.1995873 -6.4531727 0.7916658 8.948026 -3.5262306 -8.41678 -1.3386976 3.1789098 -0.44772094 -9.3188715 7.1985855 -0.23917615 2.3405225 6.862174 -0.8446353 0.24157102 -1.8502153 -4.327519 -2.7262766 4.53396 -2.6807969 -2.2495046 -0.68748605 0.6883843 -9.07811 1.8746334 4.4895177 -4.080224 1.2311846 0.41149873 -3.5454261 7.869754 1.8748126 -0.8196706 7.6950397 -0.30698717 1.5204387 4.5342565 3.009101 -2.1392798 6.8588877 -1.1930335 -1.7456131 1.8029095 -9.641782 -6.862998 -3.9317226 -9.350403 -0.6836035 9.0561285 -2.3855128 3.5145595 -4.725978 6.729266 12.522785 4.00429 -1.7961707 -2.9459069 -1.1756903 -1.890798 0.74525607 0.28944343 -4.907897 0.6718184 -5.310601 -5.6670704 -0.32146135 2.3703506 -0.60740066 4.8364224 0.09645199 -6.9597287 1.3659171 3.2771444 8.641661 7.5760694 -0.51926285 -6.481432 -1.8212342 4.3362694 -4.998661 2.7460241 -7.3722935 0.1405191 -2.793879 -6.698157 5.54019 -8.077671 0.7339927 -1.3408277 0.82026327 2.5101206 6.082377 6.1391926 -6.1087985 0.24252623 13.151949 13.796122 -4.5820756 3.9876864 8.06082 1.0071149 -2.3369396 -14.175617 -6.38437 -8.655673 9.72077 6.4424086 -5.0042205 1.6398118 -1.2936697 9.737963 3.0100524 4.3199387 2.3973908 10.924574 -6.434641 0.6760062 -8.393144 1.0525335 2.2521672 1.9756361 4.209585	Ochrocarpin C is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylpropanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol.
45480610	-3.6417415 8.872155 5.427512 -0.71228397 0.7687912 -25.33184 2.8865871 -0.7860814 15.269951 5.729505 -0.7721553 -6.820405 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050888 -18.814167 -14.158139 -6.5003915 -10.976693 2.8165488 3.4184933 7.470147 2.0028825 -7.3593216 3.0551584 -2.343244 4.1032 11.104005 21.169403 0.1931395 -6.7915707 12.531483 3.3900175 0.2795785 -14.058363 4.7865167 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463828 26.483076 8.889223 -3.8604295 12.765242 1.8578576 18.888317 0.13692938 -4.987327 12.330558 -4.5839424 -3.1429791 5.678321 -9.356169 1.5735581 6.6827927 -7.7801876 -0.2158545 5.515553 5.3411765 -1.6555718 -9.70321 1.2744743 6.075592 -12.320816 5.2357106 0.20912445 -8.515176 -20.865133 13.982515 -1.1725869 2.4864695 -11.0483675 -9.360183 -7.04356 3.5319602 6.787879 -2.5859206 11.884125 3.455969 9.940063 -4.138721 -1.2194475 -0.50835365 -0.63993907 4.344227 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918539 -17.53771 -0.68950176 11.661287 5.1059155 -1.494349 2.9004598 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.9877646 18.299047 -12.398084 -5.5613604 6.624629 12.825767 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570823 10.235925 -0.11029601 5.890707 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.3642783 19.973495 17.067009 -10.59051 0.04394277 5.359038 5.687135 27.89018 -9.418882 -10.139457 20.238844 -16.107197 2.8948712 11.367556 5.1148357 -12.438609 5.0127115 0.21614589 7.2066507 23.361748 12.585994 24.862486 -5.5214972 -22.964384 1.2551531 -11.084052 -1.084372 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698382 -3.1319087 -4.1172023 0.97272015 16.554815 16.061743 -3.8279228 -2.1670518 -13.540986 2.7911217 -12.452091 0.31195483 1.3533101 -4.830395 4.324677 -10.554863 4.408814 -1.2951686 8.643358 6.6898656 2.9924603 8.533209 0.7398002 9.830165 2.3937423 1.5452788 2.6700692 2.8579867 1.4173589 -1.9017892 6.8841615 16.625664 6.6409173 -1.3276875 -2.8442118 0.7935835 -0.20725232 10.26616 2.808643 -2.8236966 -9.599146 -4.775314 -6.601723 10.438602 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474765 12.499078 -5.117874 -12.32497 -11.976736 3.8907154 5.687753 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.57032 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291197 -2.8568513 10.682805 3.3170166 1.9003752 -8.680936 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934115 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.2441087 9.2020035 6.911906 12.634853 -2.5598238 1.4023808 1.0362085 1.3544112 1.3557961 19.31789 18.253464 -1.7847242 -8.603496 9.173966 8.298862 0.62770593 -3.561143 2.8585975 0.028368995 12.695849 -11.488305 -7.4234767 -4.991063 15.461267 4.7435975 6.3200526 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911391 -4.5876775 10.7449255 5.0460625	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-Galp is an amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp.
105024	-0.760822 1.1350417 -1.4545506 -1.6790086 -0.2214809 -2.7405875 0.29280815 1.7601397 -1.6843619 0.8474191 1.221746 -4.9970565 0.2655346 0.006232012 -1.2090495 -1.476917 -1.0865033 -0.32787284 -4.393651 2.3927827 -3.04884 -2.3301933 -2.1993392 -2.7284646 -1.3029883 1.941572 -0.2082465 0.9078483 -1.6533425 -2.799001 -0.042196326 -0.8273795 1.3235767 2.9550114 2.2940016 1.4771477 -1.5112357 2.2469661 0.80508447 3.033728 -0.9957039 -0.4521755 -1.3225067 0.09119074 -3.906074 1.0388895 -0.4850583 0.9003761 -1.7289369 1.9614105 1.4157177 0.4791777 -0.39556566 1.4202505 1.7393035 -0.0036299694 0.59833217 0.17794654 -0.31419334 -1.8224266 -1.2131109 -2.7225962 3.3037925 3.7544355 -2.344322 2.1350336 1.1289612 1.321 -0.8892132 0.9991984 1.0586106 2.243082 -2.944445 -0.2933538 -1.5477239 -0.051070973 -0.8104459 0.04279551 -0.2292173 2.2402563 -2.8295126 -0.8135358 -0.58109695 2.6425467 1.3145635 -1.8149687 0.65769905 1.7272472 1.9744458 0.42360657 -0.66412246 0.103982314 -0.30045503 1.2434425 -0.6237935 0.9845872 0.45434946 -0.9846888 -1.2146285 0.61261314 2.1864238 1.5411285 -1.287948 -1.1133847 -1.1064945 -0.9717852 -0.105820686 1.3435228 -0.56619596 1.4059559 -0.91223913 -1.1023606 -2.5346563 -0.32944447 -0.210584 -0.702183 1.7218294 1.1546903 1.751645 2.6404724 0.6606766 0.31121242 -2.7720273 -0.00412336 -0.1622283 -1.2579385 3.43015 3.2823734 -0.6940532 -0.47057053 3.6798031 0.20631889 -1.5653921 1.3667233 2.3611066 -0.9556186 -0.5355369 0.7662247 5.2758303 -1.0307199 -0.95165557 0.45949265 1.5873346 2.4644492 3.9170568 -3.9501314 -1.8373641 2.547005 -2.4265316 1.0232443 0.3880745 -0.6586687 -3.0403235 0.95488435 0.09943381 0.9570513 3.1111593 2.4728405 1.9301819 -0.14316274 -1.8493279 0.5788134 -0.96140236 -2.2275238 0.4339288 -2.8214192 4.002912 1.9385767 -0.5378728 -0.022047754 -0.8914621 1.6594099 0.7456222 -0.17550676 -0.25735873 -1.134997 5.704367 1.9922839 -2.9778218 -4.7272534 2.1190994 -1.3282981 -2.181413 -0.41566396 3.760148 1.9710243 -1.7518308 -0.9222115 2.497548 1.4941833 3.593182 3.4484837 0.6042388 -2.7019114 -1.2225885 0.9913958 0.30326718 1.0249126 1.1424909 -1.5012908 -2.6002817 -0.38685963 1.2783347 0.7256995 0.009898547 -1.0152795 1.3155023 -0.04710542 2.217125 1.3017063 0.5721412 1.2122165 -0.010191418 0.061121732 1.6909636 1.1297609 -2.2227175 0.61802554 2.7110736 -0.28336006 -1.2740588 1.097503 -1.8754097 1.6127576 -5.2262135 0.2724838 -2.8975627 -0.025918394 -2.9221103 2.6069918 -0.51477295 2.459772 -2.519882 -2.0447521 1.535012 0.9913352 1.8223107 -0.49034482 -0.27692083 -0.98521215 0.29454774 -0.06858447 0.49003989 -0.19233552 0.007649161 -1.575666 -0.77639765 -1.2495704 -2.0031002 0.6364107 2.2563124 1.5089526 -0.49688014 2.440922 -1.0008035 0.6242386 2.4870863 -3.233389 0.46261922 0.39884537 -0.33452934 -2.357769 -0.39284545 -0.70157003 1.806296 0.4511871 3.4288425 0.7512074 2.4158175 -1.4417965 -1.6512697 0.40823534 1.4716157 1.3174059 2.670909 -0.3242994 -0.23587939 0.0763834 -0.44555387 -1.3902829 -2.3248289 -1.1226206 -0.5379567 0.45150402 3.1648548 -1.0105573 0.22058295 0.58457893 1.6412529 -0.19130911 4.6060505 -1.2708776 1.4937997 -2.116639 -1.4415118 -3.0195587 -0.056060888 1.0206462 2.171741 1.0838363	L-selenomethionine is the L-enantiomer of selenomethionine. It is an enantiomer of a D-selenomethionine. It is a tautomer of a L-selenomethionine zwitterion.
13462116	4.4214773 7.9752846 2.0262835 -6.1175246 -2.5915987 -7.6515255 -5.802542 1.3846657 -8.833516 7.4552655 12.409206 -6.9203525 5.383636 4.080977 2.5005043 -4.2826486 5.836894 5.9942856 -13.245173 4.3027115 -2.3029864 -2.6860778 0.065950856 -9.625671 -6.231321 5.010412 3.5520797 13.9702425 -6.090102 -6.165159 -1.0633531 -5.144635 -4.0523615 5.781559 13.002587 7.805528 -1.3761885 8.443013 0.26910332 5.483205 1.9975779 -7.265886 -1.205507 -1.750457 -7.9002614 1.6758525 -0.8143438 1.1901715 -2.3163025 3.3630607 7.731014 5.009899 6.1290016 5.651601 2.0384073 -4.801295 -1.84408 0.3714922 0.89263904 -5.359151 -0.20993403 -9.041938 -2.1314318 11.657099 3.0662315 -0.6276432 2.094163 0.38823387 6.4941106 -9.046762 4.943219 -0.543144 -6.2820477 2.849926 -1.223935 2.3948307 -6.7370687 9.511352 3.2959948 4.484152 -4.9409356 -0.19538948 1.4478416 10.801491 2.535798 -1.3998587 -2.598787 -0.7837621 11.037638 -6.95083 3.151787 3.7030654 8.48244 -1.6463046 -1.6997716 0.6268178 0.12070278 0.5073028 2.4485488 2.7086148 4.351034 0.421177 -6.18653 -2.5706131 -6.8260036 6.6821284 -1.3283386 -1.0444565 4.726123 8.536428 -6.316156 0.019118235 -12.231323 -4.6390142 -1.218914 2.554005 -7.1565013 6.292211 5.9891753 8.925868 14.084129 0.4241514 3.0883336 1.4295393 9.022154 -19.958485 9.586881 11.909877 -4.4190035 9.991869 10.281168 -6.725367 -4.6930795 3.5618083 7.9866357 -5.5021963 2.3075743 2.0778213 12.225674 4.7303586 -4.545124 0.77832866 2.7965846 4.5618973 9.6433325 -15.161642 -4.5164247 8.63076 -7.6152053 -0.88051635 -1.1444647 -1.4627948 -9.962092 3.3892627 -1.2890958 1.8412204 -0.34056187 9.764791 15.213657 -2.9188302 -12.063026 6.6876435 -0.8060411 -6.0095053 8.6654 0.71914876 4.1176553 11.232006 -4.703168 5.888905 1.3107225 10.136056 -2.3845353 4.0569367 -1.9680732 2.614624 13.964172 4.5302806 -7.426411 -6.4865937 2.4392927 2.454692 -6.6998243 -0.6170613 6.8650365 3.2969544 -6.221461 -1.2530967 4.691282 7.1480927 2.5783608 11.90899 2.2786682 -4.0476313 3.357077 5.890138 8.0076685 3.6605034 6.6839595 2.4594588 -0.3223682 2.4044368 2.9696898 0.07978208 4.625584 -4.3951035 0.9955388 -4.4486713 3.7692266 -1.9207518 -3.48597 2.3853307 6.2176604 -9.98274 3.5197492 -3.4102075 -0.18938473 -5.850382 7.0834002 -3.5618134 -2.5199325 9.147787 -4.828152 4.710617 -15.761979 4.257397 -7.607545 0.3582343 -4.5373464 5.8199935 6.2450957 2.886946 -0.7334564 -5.9289193 3.554338 -0.7901331 8.9518 -4.4031816 -8.278 -7.869737 -3.0973015 -1.1239808 1.9440936 -4.1458173 -0.54728967 5.4427752 -2.2041214 -1.104434 -4.4164925 10.184888 7.8248777 1.6056864 -0.8537796 1.1174675 4.2625256 -4.8361425 9.089413 -2.1644223 -8.576371 -4.579318 4.491479 -6.4110503 -3.3724258 -3.575167 3.862864 2.757094 7.561585 -3.1302288 8.157046 -3.0573606 -5.633288 -3.0097485 0.82166046 2.942739 -0.33693364 12.183479 -0.6961155 1.7247459 7.657169 -5.2459173 -8.951782 6.1518745 -5.932005 2.0892258 8.52731 7.144098 1.7427456 -3.9475071 8.319385 6.4468665 6.184433 2.67077 5.808418 -1.8029398 2.9788177 -1.5830554 1.8914773 1.9697233 2.7663822 3.2738056	12(S)-HPETE methyl ester is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(S)-HPETE with methanol. It is a fatty acid methyl ester and a hydroperoxy fatty ester. It derives from a methyl arachidonate and a 12(S)-HPETE. It is an enantiomer of a 12(R)-HPETE methyl ester.
131708332	-1.8797085 6.6923466 0.7124231 1.4423018 0.47634077 -20.957575 1.0869186 0.21841916 10.255159 3.747797 -0.034032285 -6.1646433 -8.8311405 5.989696 4.9107437 -3.0168264 2.8702157 -6.3579907 -22.18529 10.853548 -7.2151146 -12.492788 -8.236074 -5.267327 -7.280754 2.3614523 0.2001997 5.3718176 -1.4507077 -3.7388158 -0.14967632 -0.021302104 3.3374119 10.141124 13.861583 1.1747416 -5.843969 9.157146 1.2509645 -0.09207076 -10.214734 4.4780946 -0.5433295 2.3135426 -4.3416777 -0.0038375705 0.23843548 3.3269613 -3.055729 17.842325 5.1710305 -0.9157645 8.777254 2.7222168 11.2382145 3.2097697 -5.985634 7.985164 -3.9093497 -2.9980388 4.622834 -6.073436 0.20252123 5.3289332 -8.148334 0.42788804 4.0795584 5.101198 -0.13424298 -5.1598806 2.829438 3.7478693 -7.666488 2.633041 -0.04138425 -7.6457663 -15.243524 11.745009 1.5401963 5.5471888 -5.951012 -8.065775 -4.4989414 4.17913 3.9309938 -3.0093403 3.8063877 3.5820882 6.7133145 -2.8112679 -1.0213274 -1.7416689 -3.09377 4.2979403 -1.8013532 -3.9102602 9.339162 -0.12162337 -0.31434393 -2.2854264 5.6459336 -0.6202617 -12.590495 1.2310263 8.725366 3.1182334 -1.5351031 -0.51872116 1.346865 3.0851593 -8.965839 4.6752133 3.985418 -2.5305037 11.998036 -7.3317666 -1.8028715 5.53865 7.7995877 9.162003 8.759609 1.6742513 -11.529991 -6.242263 6.0010386 -15.283364 15.716349 5.593621 -11.216729 6.4680815 1.2143458 1.7758145 -8.506494 13.705186 18.598763 3.2845228 7.205574 -2.8104112 11.773349 10.725256 -6.721883 -0.6638577 3.0530953 2.2735069 20.21333 -4.891123 -8.547428 13.903808 -8.999026 1.6940653 9.409739 0.85912144 -3.8506224 0.47026753 -0.26065958 6.881957 16.326189 5.9860163 14.95993 -3.4913414 -14.625065 0.75498915 -8.120017 1.7296664 3.9632034 -3.5857449 25.126455 6.0952797 -9.470046 -2.236222 8.519885 9.425031 7.9237237 -2.0549786 -2.474238 2.3094249 12.139427 10.681314 -2.4924092 -1.0783795 -9.036053 4.289106 -10.312819 -1.0861127 2.840856 -0.8266596 3.1506584 -7.8492002 3.9017296 -1.3644255 7.320008 5.7386374 4.4587226 6.9382267 -0.02255674 4.7246013 3.8201091 1.6430466 0.6774074 0.24819224 -2.1213465 -4.114626 6.8256354 11.8715 5.55246 1.1094838 -1.6855955 1.1781057 0.53580576 8.197931 0.29444638 -1.4177265 -7.0775075 -2.2100148 -1.7777562 7.278333 -1.2003266 -1.7577934 2.8352306 -5.721806 -4.0412164 -2.8359916 -2.7113104 8.693289 -3.4710872 -10.443637 -8.913047 2.8807507 4.6131654 3.9911315 0.68974525 5.5627475 2.630065 3.0582254 -2.4696631 1.7059388 10.829318 -0.40487596 -12.289828 -5.3593736 -3.9070277 -2.98896 -2.0987115 1.0246185 4.6920314 1.1563523 3.76329 -7.324414 -2.9877162 -3.3419533 2.8946557 3.5196817 -5.533818 6.2243314 4.132142 8.162212 0.5892818 -13.585867 -4.267448 3.3388488 -5.7260942 -4.8289275 2.8404531 -0.06493536 1.3576629 -5.438091 6.914069 4.863319 6.712043 0.87846005 0.38582906 0.13372743 1.2175661 2.5002763 13.908269 10.97186 -0.77966034 -6.646518 6.2750874 4.121361 -0.26173824 -4.563378 1.9697144 1.8374177 9.52128 -9.68498 -2.9970093 -3.5714793 11.345014 3.5118346 6.4469113 -8.786276 15.321939 -2.1072583 2.0962422 -12.181278 -2.06574 -4.084585 8.268111 3.5919523	HP_dp02_0006 is a heparin disaccharide that is 6-O-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcN(6-OSO3). It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide.
44343825	3.113287 7.274981 1.7987589 -6.7858 2.9311492 -5.641947 -1.7323971 7.1496525 -4.6382422 5.836393 7.203821 -7.3446465 2.292267 -2.0333343 -0.43686545 -5.0251784 1.301234 5.3213234 -11.643579 2.4208844 -6.144417 -6.11022 -2.9723969 -12.836403 -4.80875 7.8679867 2.0322459 9.53268 -6.3667 -6.595121 -0.2453705 -4.1357064 -0.25937513 6.972946 9.279612 6.777413 -2.6116867 14.534154 -2.4574132 6.1801157 -2.975401 -7.559784 -1.6409378 -3.177175 -11.655444 1.3676745 -0.39058608 2.006526 -1.8266168 5.466969 8.564614 3.3517632 6.9512515 6.045944 5.8339276 -7.6450906 0.9202261 -0.94929 -0.3142618 -5.502485 -0.32272202 -9.608663 3.152312 13.154738 4.940996 1.0370886 -0.08975928 -1.9212654 4.495858 -2.077821 0.49282998 -0.026200473 -7.136867 6.0411096 -1.2454585 1.5087465 -3.2468383 6.2778673 1.9529235 1.5092311 -6.3922276 -2.916005 -0.33654773 6.4449773 0.9731121 -0.54034835 3.6260135 2.6492176 12.760535 -6.699895 1.2963209 5.9401727 7.068986 -0.57306176 -0.7767081 -1.4380699 4.1333957 -1.5238588 5.757245 6.4474096 6.3239956 6.1272235 -6.4396706 -1.125479 -7.9386964 3.92814 1.7402065 0.25934488 5.0688653 10.93893 -7.399905 3.5292072 -9.025801 -1.2455912 2.466403 -0.7338387 -2.7030609 3.4925492 4.902681 10.082587 12.422999 2.8578756 -8.050126 0.30584 4.9031873 -15.702161 9.368987 11.3987665 -0.5587481 9.81847 12.176883 -6.120812 -5.4862 6.1904826 9.439705 -3.3410177 5.778292 1.8561981 15.428683 2.4332376 -4.777977 1.3123245 0.5963939 6.389663 11.664524 -16.459078 -4.87022 12.962068 -10.796269 2.1226165 4.3932114 -0.37559515 -8.600048 2.933632 -5.544775 4.176362 7.7831793 11.489848 16.028126 -3.2465005 -11.574591 2.5142994 -8.152963 -6.635182 8.912864 -1.2260318 7.489085 9.257256 -7.21243 5.7706428 4.470543 9.320265 0.77527976 0.5692831 -2.4267418 -1.4358289 15.038958 5.519245 -9.861059 -10.912705 1.2231064 1.1432785 -4.905897 1.3750777 8.706467 5.1260633 -0.8108077 -0.7341364 4.139064 7.0569973 3.1697524 13.615259 -1.2236327 -1.7164015 -1.0129223 3.3428097 3.3283079 5.7311783 3.0420942 1.011077 -7.802964 -2.029696 5.8361573 4.8142667 1.6694299 -6.085046 0.56378865 0.6509281 1.7442938 3.08514 -3.5117283 0.15442711 4.5856886 -9.323228 1.6308072 -0.88611424 -6.7352962 -0.7082437 9.622056 -2.7988012 -4.3717732 6.681057 -5.728586 5.6770034 -16.475363 0.94504696 -5.669012 1.2087024 -5.513223 5.187758 0.08138218 2.724469 -6.189464 -4.289137 0.037003446 0.43676066 11.402701 -1.3433294 -4.4227324 -0.7806039 -0.010504782 -1.4558867 2.9505587 -2.985378 4.344208 2.6063735 1.0770365 -3.3086727 -2.97695 7.9807863 7.68737 -0.73394907 -0.046447545 1.9640672 0.6646337 -2.6433947 6.922621 -8.659989 -6.565036 -4.6692014 1.5214577 -6.6353693 -2.2827115 -3.9404542 6.513952 -0.6437078 3.3569312 -5.039069 7.571849 -4.680054 -5.0776277 -1.7998376 3.6798954 -0.16401684 2.6468582 11.152414 -4.492268 -6.228022 6.098954 -3.737853 -3.8685632 -0.6127594 -4.593048 -2.269308 8.832688 2.0929554 2.4489994 -1.7997473 7.0006585 4.4253764 8.400545 -0.13434309 5.1610928 -0.2990743 3.9451275 -6.2311296 4.007951 2.1289523 4.981365 5.7090364	N-oleoylethanolamine phosphate is a N-acylethanolamine phosphate in which the acyl group is specifed as (9Z)-octadec-9-enoyl. It is a lysophosphatidic acid-1 (LPA1) receptor agonist. It derives from an oleic acid.
71668334	7.269924 11.388745 5.4059935 -13.666171 3.0013003 -11.19512 -6.3966393 12.369575 -8.945911 7.8755774 13.859817 -14.159374 3.066248 -5.968885 -3.342106 -9.307326 -1.2217357 12.271161 -18.30147 -0.94436514 -10.94002 -6.5183125 -0.26747245 -23.345285 -7.1022387 13.4300375 0.22905195 16.940044 -12.472704 -11.277628 0.8729894 -9.967716 -3.0877364 10.691485 15.389586 11.180738 -8.232682 26.544764 -3.8290806 12.849952 -5.9730096 -16.020798 -2.3589659 -7.35507 -19.690113 1.1555848 -3.1177478 6.089784 -3.1714613 10.272828 17.049213 6.7072816 12.428616 11.038134 10.836177 -14.7955475 2.3711476 -3.866585 -1.7870779 -6.5825596 -2.5253272 -20.634914 1.4989908 24.138325 11.799266 2.3347263 0.2292402 -3.3950033 10.200368 -4.6706905 -0.13703692 -1.9004213 -10.977638 11.25156 -4.7101927 1.4684448 -5.399154 12.070357 3.8285947 3.6440003 -12.326544 -4.414907 0.117921814 11.974954 3.4659684 -0.1676962 8.626701 8.130036 23.761757 -12.404746 4.781658 11.751338 12.128894 -3.3209288 -1.2139815 -1.6557051 7.324641 -1.5464001 12.39672 13.288849 11.863565 9.289284 -10.203524 -1.9343699 -19.695595 8.278549 3.9198973 -0.29762262 8.178038 18.665901 -9.701753 8.580033 -16.254866 -2.6811595 3.9920952 1.6403071 -5.0734777 5.5450644 12.986157 16.503775 24.596722 5.4109073 -14.294855 -1.3275334 9.374119 -30.604702 16.046013 22.982761 3.3948452 14.952804 22.124033 -13.078555 -8.770871 9.522768 15.59947 -4.209147 10.607673 5.8158927 26.111671 1.4477391 -11.939737 1.5911461 -0.6516674 9.364989 22.15959 -30.289618 -7.9960012 23.007332 -16.546432 2.7625654 6.840811 1.1695728 -15.089674 3.2271378 -9.171982 8.06283 12.0021715 21.883625 29.716623 -2.4446359 -20.850601 5.7457757 -12.177934 -14.622106 15.008299 0.1227856 12.276355 18.16407 -12.661441 14.476051 10.398569 17.808598 -2.5093083 1.7952187 -5.343694 -2.3151143 27.517668 9.880699 -19.624088 -23.70647 2.0030105 3.7019522 -9.567667 1.9284618 12.669459 8.247379 -3.4095228 1.6026762 10.651893 16.474169 3.7734213 27.099216 -3.7930896 -1.1285928 -2.3835893 1.8332447 4.6609044 12.884401 7.3614864 3.4210737 -16.039474 -2.3260717 8.1662445 8.637666 4.7161245 -12.498874 2.1846166 1.3189592 2.3137913 4.0751305 -9.745448 -2.1438706 9.745248 -17.780046 -0.37815946 -2.6592302 -11.333494 -3.5433006 20.575823 -5.4625897 -7.8290644 11.540896 -11.808281 10.270634 -35.054993 3.3347251 -9.6861105 0.5220586 -12.955166 12.576051 1.8147092 6.1948233 -10.271758 -10.38935 2.7330534 1.3217014 24.715435 -1.7718543 -8.8625 0.35303408 -0.9099393 -4.791873 6.4854903 -6.5370216 7.53982 6.46113 4.1762514 -3.294441 -5.9857526 15.573487 12.044707 -2.6714923 -2.2543235 1.6122772 3.752412 -5.11128 11.9458065 -15.832591 -12.577504 -8.194918 4.7697515 -10.676446 -0.06076461 -9.132503 12.717583 -1.2652494 0.1167184 -11.956146 14.714893 -7.4331594 -9.944134 -5.8542104 5.407404 3.41799 3.6548092 23.93846 -7.147649 -11.74164 14.290572 -6.856702 -7.9646544 -2.7660456 -8.615522 -4.761942 16.97719 7.8726463 4.4986863 -5.84169 11.74274 10.419539 17.575085 5.604976 12.006245 -1.6481975 8.991217 -12.681761 8.712204 0.54807305 8.04856 11.190992	1-oleoyl-2-nonadecanoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-nonadecanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-).
118796864	-6.2103195 10.101685 2.8272443 -12.690756 -1.7799327 -29.256708 4.242179 5.4123926 6.089207 4.1058383 5.63475 -14.244187 -6.321798 -1.750774 0.35372004 -7.8189907 2.2563024 -10.415584 -29.895576 16.108318 -15.8945055 -23.199213 -14.216044 -15.395106 -11.247134 4.2259383 10.031433 10.7972145 -4.568194 -15.903973 3.3412056 -8.15834 4.2498193 18.258228 18.520498 9.234369 -6.7435837 16.244808 3.144905 13.487501 -11.358968 4.5838094 -4.7919345 -1.4961302 -16.668013 -1.0895817 -1.2440457 11.140689 -5.62915 27.434385 15.305486 0.83415633 10.064594 8.860345 22.862783 -1.6586456 1.8481747 12.678676 -2.8092158 -6.2252116 3.4461362 -12.992033 12.092873 13.313333 -15.281355 8.787628 13.362116 6.960075 1.7813401 -4.175523 2.770356 12.007232 -21.830074 3.6612868 -8.178527 -7.0411463 -23.676334 8.322617 1.3010696 11.370967 -22.240599 -12.709527 -9.343232 10.760242 12.533499 -10.262276 5.793254 10.62579 17.16764 -1.3273894 -3.450825 1.2378979 -1.063913 13.880425 -4.0288424 -0.6399371 10.383057 -0.03230402 -6.3350744 -0.1135205 13.497113 2.9118428 -18.373642 -7.239982 4.867908 -1.7662098 -8.906586 0.99076575 -1.0409187 13.759126 -14.923492 -1.2928917 -7.0852947 1.3169184 12.346169 -11.704115 -0.70695007 13.867611 11.833086 16.470167 11.430027 3.5000656 -15.588448 -5.7885704 12.002195 -25.452662 30.323086 22.211687 -13.641233 10.30419 13.960088 7.099133 -22.21279 25.90462 26.624779 0.53951186 -0.9647369 -4.055949 35.578514 10.645078 -8.745029 -3.4467454 5.087011 13.885438 32.974083 -24.454113 -9.891648 22.42734 -18.69139 1.2017115 9.026836 1.4564763 -16.913342 9.6061535 1.5765735 3.9592366 26.878645 14.701415 28.731573 -7.7696905 -30.717718 0.8341899 -13.6735 -9.721942 6.93276 -12.117706 38.802437 14.244817 -19.343065 1.1589906 5.034594 17.98696 10.907294 1.0684521 -4.825253 -6.4224296 31.92575 26.410805 -18.022682 -20.32157 -0.2821357 -1.9221704 -16.886038 7.4442053 9.460491 3.95835 -3.2563033 -4.6560607 9.72644 7.7472186 16.995705 14.330585 7.102668 -2.2743528 -1.7670572 6.255344 6.8434634 6.3288608 5.0527697 -0.35269913 -9.3122425 -4.835022 7.633626 19.811735 2.3579044 -4.650544 7.349484 4.4422846 6.2028503 12.002661 3.5765328 -3.7669857 -5.8249116 -5.4391656 -0.13605371 12.329294 -13.557568 -1.3187166 13.052073 -3.2066727 -2.6860776 7.4027987 -10.63416 14.406864 -18.572441 -5.90685 -13.732753 10.18705 -7.0101542 14.266787 0.39514264 6.8446083 -11.004965 -4.462478 2.3111653 4.250336 14.448042 -1.2671027 -16.472044 -4.444946 1.7858189 2.6018229 -0.18954815 -5.727514 10.220906 -3.996686 -0.11613592 -8.813148 -10.561527 0.9886708 14.162139 7.362556 -6.3501525 10.345089 -0.74568117 6.247554 11.0704775 -16.874172 -1.6457158 3.9877648 -3.4319782 -14.74764 0.042382635 -2.4392567 4.802471 -1.5952476 11.440018 10.373747 18.358973 -10.405377 -1.498094 -0.6417569 7.0048957 8.487912 23.125137 11.247063 -4.841395 -5.799294 3.8653862 4.402069 -10.3499 0.34096572 4.1991706 5.09697 18.781246 -8.565367 -4.0181565 -1.0365677 16.013372 1.3368112 21.834425 -10.610632 23.67888 -8.993992 -0.100685194 -25.68175 -2.3410592 -2.9903646 15.457264 7.6874433	N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the tripeptide L-alanyl-D-glutamyl-6-carboxy-L-lysine via an amide linkage. It is a conjugate acid of a N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine(2-).
50900145	6.795121 4.0441127 -1.1263394 -3.1790955 -8.863097 0.097584575 -3.7226553 -1.7451372 1.4211426 9.879905 13.817985 -9.970145 -2.3137355 13.561799 3.410503 -0.1913795 16.637617 -3.8865528 -9.434404 4.975117 -4.586823 -13.318049 -9.436848 1.7289764 -11.350354 3.1767316 -1.6011248 16.942442 -1.5181081 -10.42364 3.293296 2.4860919 -4.2754345 7.8364215 14.174002 0.13862745 -2.0459223 6.707165 -5.960542 1.114047 -7.3062787 4.7928195 17.59 -5.614757 -3.873174 -0.51640666 0.2245372 -1.2501888 -3.260297 3.7847872 6.958276 -8.246448 3.5735312 1.6372921 1.654642 13.309638 -0.63299686 11.979966 -1.2158538 -0.9503922 9.044532 -9.589336 -3.1744483 20.722155 -5.7036085 -4.4596825 4.1662374 3.6925187 3.1910932 -5.356426 -7.4002953 -0.016090192 -10.491568 -3.4829378 6.253651 -4.00037 1.4740223 13.0623455 4.879758 7.2366962 -4.3783135 -1.2576667 -0.9929056 11.998748 3.1833677 -6.5596547 1.2018611 -6.94128 14.124049 -2.9286053 5.1230063 -1.2854898 -5.91565 4.0788755 -0.43151176 8.741303 -2.075158 4.2769756 -8.269825 -3.5770013 2.9127705 -13.828789 -5.4556975 2.2982836 3.6028721 7.809274 -8.775024 -11.849001 -5.4707885 11.041435 -8.30148 6.119746 0.83260036 -2.91214 6.455308 -6.139056 -0.54494107 -3.0295987 5.7493668 11.462039 2.0742428 7.2497563 -3.25762 -2.1393652 11.521457 -12.975521 10.793798 2.543244 -3.1086667 7.806456 0.6331119 -0.3174136 -13.766314 2.0163472 8.469642 5.051093 3.3863242 3.670702 14.886412 6.8018146 -8.125597 -0.24101914 2.0383635 6.099768 0.98800576 -10.911283 -10.477746 6.1232457 -3.6103778 -1.1043026 -10.332379 -3.152907 -8.968642 5.151728 9.373394 -2.7783525 2.7362454 7.4378085 10.218301 -5.137724 -3.5783505 3.8562937 -6.1486263 -4.063612 -15.87479 2.0442579 10.932013 4.0957236 -7.2194653 -4.172349 1.8276148 8.093319 -2.3581057 0.99842393 -4.33368 -4.0333743 -0.6943574 8.775744 -3.0361638 0.9300535 -6.155821 4.4154496 -9.237232 1.0573986 8.531284 0.87953556 -10.533289 3.5579152 2.504649 2.0472274 10.857552 6.7166853 5.230632 -10.740403 8.014849 0.72448176 10.948931 -2.4041908 3.8415759 3.5472329 2.3530126 7.009548 6.165815 10.624847 2.734905 3.9687643 9.385217 -1.8897661 3.9429157 5.79672 1.3332473 -2.0653546 -8.254784 -9.472037 6.2593513 -0.13824922 0.71629095 -4.2522836 3.8111196 6.2411094 6.9355574 -3.7095587 -7.4635143 -1.1195801 -3.281455 -9.76234 -3.7463925 3.3912754 0.44013098 10.699164 -1.8131989 1.6786354 4.3824363 -7.1424685 4.134726 3.83451 3.9048529 -1.3569564 -4.524303 -14.715064 -5.42156 2.3689115 -5.8150487 2.3637278 -9.774965 -3.997242 -2.1234322 8.630466 -6.752705 -6.464078 2.197723 1.9202795 -2.276736 1.1098337 1.2851622 10.097054 6.558542 -4.4561534 3.474286 -1.7600504 -9.702692 3.3502872 -9.377703 -1.5075408 -5.737236 -5.625207 4.982092 -1.8665272 7.3536325 -5.141378 -0.24134082 -2.3541062 -4.0311084 14.018014 7.8417854 -2.3989873 -2.9174778 5.2130337 -4.3557086 -9.391735 -15.9031 -3.9446259 -2.1600037 2.0200527 -0.36055887 -6.0262117 -15.38174 1.3545067 12.06353 6.152002 8.920551 -2.7698195 15.8893175 4.708505 -7.479963 -14.803345 -0.3614502 -3.4383457 2.5778039 7.867889	1,2-dehydro-2,3-secofriedelan-3-oic acid is a tetracyclic triterpenoid isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite. It is a tetracyclic triterpenoid and a monocarboxylic acid.
12309316	7.6110463 4.9333286 -1.329558 -1.5487736 -5.0987787 0.89631313 -4.805582 -0.877004 -0.9076128 8.618712 8.409364 -4.5198307 -0.21988392 10.561995 1.1116828 1.0369195 13.841274 -2.1320312 -4.51864 4.1394315 -3.403039 -5.6606874 -8.038834 1.3484591 -7.6470065 0.8102968 -0.3668641 12.17182 -0.31929895 -3.5842404 1.7064533 2.2650473 -2.9615998 4.7848053 9.74793 -1.8772779 -0.8158566 3.7199855 -3.4072683 -0.4771145 -4.6637836 1.1961367 12.712406 -1.8175026 -0.72013736 -2.4187617 0.5778341 -2.4858353 -3.3860369 1.8409761 5.255333 -4.669476 3.086008 0.82921064 0.30514598 9.360754 -0.6988167 8.190238 -0.9414 0.5043394 6.4823985 -4.8524737 -4.364553 12.484005 -1.1763496 -1.9760485 1.4115933 2.1350265 3.7050135 -3.8708405 -3.6084328 0.14970052 -3.9250813 -1.8990903 5.4604373 -3.2567713 0.20620808 10.247322 5.0654025 4.544361 -3.4069285 -0.97513884 -0.27386332 8.793744 2.5360947 -4.62733 1.6168773 -6.032035 10.986149 -3.8264766 3.819036 0.5118415 -4.6493134 3.255277 -2.5843499 4.9599276 -2.445868 0.9487873 -4.377759 -0.8861762 2.341046 -9.740397 -5.566315 1.5226829 2.6627162 5.8745775 -6.4089746 -8.09602 -3.3596463 7.351619 -6.179407 4.1301694 2.9575408 -0.6631115 4.1733184 -5.0158324 -2.2999127 -4.082405 5.4251785 6.715888 0.8049867 4.3059373 -2.4516664 -2.6442819 7.9231696 -7.8684807 5.2871766 0.17374557 -1.8315448 6.0611973 0.033083633 -1.1610756 -9.741554 0.87180096 6.128106 2.0207143 4.100717 3.0809863 7.3913455 5.07196 -4.4160924 -0.7702653 2.7176433 5.7483206 -1.1027272 -3.860164 -6.4519725 5.204448 -3.6215427 -0.20532155 -7.3207893 -1.0447791 -5.8659177 3.8715656 6.1187124 -3.0610516 0.9266889 5.436359 5.373057 -3.4762986 -2.268518 2.87473 -5.139866 -2.9832323 -10.7021 1.086205 5.369895 1.8852758 -2.5110857 -3.3827922 -2.0735688 3.1049826 -1.0863861 -0.92636096 -2.0514839 -2.566956 -1.7866278 3.971705 -0.32965446 4.1993876 -2.8452568 4.8567843 -4.481073 0.30685198 6.549756 -0.98232377 -6.3576007 -0.101859376 2.133867 1.5951099 8.1223545 4.862166 3.8751433 -6.9384327 1.9259839 2.301263 7.597936 -2.0432847 2.9766765 3.6558902 3.5996425 2.2718713 5.4213734 5.9054494 2.254524 2.4681282 4.0215483 -1.7909427 2.2582378 4.4090757 0.3000811 -0.14281687 -4.1441107 -6.4563985 4.438334 -0.092690155 1.930165 -6.2311983 0.619393 3.792348 5.733588 -2.6847825 -3.338635 -0.5341203 -2.1506543 -6.0477977 -2.6223733 0.013713526 0.023366693 6.36762 -2.1249726 -1.8233285 6.2200055 -3.608625 2.5679846 3.6680918 3.0221682 -0.6796415 -1.1278849 -10.13038 -3.9637825 -1.2032092 -3.6024551 0.27185082 -7.5411887 -1.3259585 -0.34928602 5.129552 -3.2853587 -3.0386887 1.3440396 2.0980334 -0.9418375 0.6656292 1.6944904 6.921841 5.871154 -4.255475 1.4205805 -1.7104106 -7.382726 3.260739 -6.3571777 -2.6485868 -7.362029 -4.2188416 2.6066575 -2.0783849 5.5907226 -0.4430803 -2.3258502 -0.885105 -3.1536376 8.093401 3.4030788 -2.9886336 -1.5437784 3.0313287 -2.5329618 -8.115873 -12.098384 -4.122805 -2.9749722 0.9546015 -1.9646525 -5.795727 -11.184363 -1.516953 8.220754 3.741635 2.8298995 -1.1557349 10.179453 5.3775506 -3.2356055 -8.198213 1.9585419 -2.5997994 -0.86924773 5.970394	Dolabradiene is a carbotricyclic compound and diterpene that is tetradecahydrophenanthrene which is substituted by a methylene group at position 1, methyl groups at positions 4b, 7, and 10a, and a vinyl group at position 7 (the 4aS,4bR,7S,8aR,10aS stereoisomer). It has a role as a plant metabolite. It is a carbotricyclic compound, a diterpene and an olefinic compound.
70698356	1.2046247 2.6332827 3.186488 -7.3224697 -2.8288937 -8.08247 -0.19046609 4.4557505 -2.37203 2.3001425 4.335901 -5.105252 -0.1324891 -4.322669 -3.5986009 -5.5984693 -3.206983 0.1227231 -2.9021738 1.5299065 -8.464156 -7.101547 -5.528498 -6.9763207 -1.3796096 4.402204 4.5534587 2.3559496 -2.2282302 -6.896575 -2.9739075 -7.8411145 0.5730785 4.920532 3.4574387 2.5583694 -0.45984632 4.846703 0.8586809 10.098016 -3.4597092 -4.5716233 0.53386676 -0.09520078 -6.3533688 2.653711 -0.4433377 1.9299707 -4.487674 3.8033562 7.716239 0.7403201 3.4598434 5.047134 5.1064873 -0.53699136 3.8466544 -1.3287902 -1.8913497 0.40338892 0.8989823 -2.3681834 2.5342236 2.1917865 -2.988832 3.4117224 3.6557493 -0.31345543 3.0475829 -1.0002785 2.2129066 4.5781817 -5.5575356 -1.3478122 -6.020961 -1.2562665 -4.0526295 -1.6065239 -1.1027851 3.9443607 -5.254234 -6.6153975 -2.2272823 1.974204 3.375719 -3.0408099 0.0256721 6.8178587 0.13986772 2.7602296 -0.76772046 3.0590906 -1.3773558 2.7055228 -3.635093 1.9205902 1.7313404 -1.2482948 -3.3074899 -2.400577e-05 2.4613247 1.1088672 -4.358491 -4.422956 -3.5262768 -1.644907 -1.4682099 -2.8316898 0.03801285 4.133331 -3.9175255 -2.5274978 -4.387419 2.018697 2.9843352 -1.0733734 2.8756676 0.5528438 3.6446838 3.5496895 5.9665537 -1.9716203 -4.132569 -2.339809 0.79493415 -4.9125094 6.800928 8.685836 0.020671993 0.5896418 7.2756815 -0.5563439 -4.640871 3.2848318 3.5165145 0.46457386 0.53844684 -1.898004 11.141928 -1.7479253 -0.4668145 -1.104166 2.4311328 8.013092 7.1473713 -7.006537 0.9531745 4.0275493 -1.7554603 1.3359877 0.41383538 1.484245 -6.301396 -1.5043087 0.8809583 -0.30693892 6.908901 2.639477 5.149143 -0.2729218 -9.419749 2.7692156 -1.495054 -6.3493752 1.9159062 -8.446348 5.6277747 2.8539128 -6.4209986 3.6501577 -0.061347693 4.175069 0.48467132 0.23292296 0.93228066 -3.028057 7.740301 5.6915984 -3.6547194 -10.260121 7.34242 0.1000833 -4.492162 3.4849825 2.8174672 0.13805416 -4.1661024 2.4723585 2.4966574 5.9271507 6.8020406 9.212754 0.057552293 -2.156924 -6.599278 1.286135 1.7833072 3.7515225 1.112656 -1.9053391 -7.170735 -0.9516052 2.5244694 5.7037015 -1.295625 -2.5729861 3.982907 2.7186117 3.2992382 4.531777 -1.3454076 -0.8567579 -0.53992075 -1.7684026 3.5502923 0.11006771 -7.2281857 -2.9645505 3.2671642 1.4533138 0.95301294 3.88496 -4.5705795 2.8192084 -9.046535 -0.68674874 -0.29263186 1.4628805 -6.1168213 3.2347908 -1.0392581 2.634429 -6.2104735 -3.3096054 4.2940965 0.02219236 5.997101 -1.520025 -0.12822944 2.0684097 4.8302755 0.4823899 -2.380778 -2.4428031 3.265706 -4.214135 -0.8815643 2.5842712 -4.4836073 2.3382287 6.939103 2.7199285 -0.91591024 3.850098 -2.2231483 -0.11317838 6.7797494 -5.0495305 2.0601864 -2.6413558 2.9167378 -4.939514 1.5616065 -0.41873527 1.3773696 2.6829169 1.5677357 1.1738725 7.207236 -3.4773667 -2.917873 1.8624178 6.4644804 6.503499 6.025418 -0.041569903 2.181174 -0.37476665 -4.2348814 -2.3386388 -4.2396803 0.3852651 -2.7297008 -1.8205898 6.2829986 -0.06347351 0.15864006 -0.2055935 3.7771077 -0.66299 11.981791 1.723303 4.1953883 -3.473685 -1.3228694 -5.700007 -0.06345382 0.13066581 6.9397864 2.3769968	D-gamma-glutamyl-D-glutamate(2-) is a peptide anion arising from deprotonation of the three carboxy groups and protonation of the primary amino group of D-gamma-glutamyl-D-glutamic acid. It is a conjugate base of a D-gamma-glutamyl-D-glutamic acid.
637760	-0.0057586427 5.971091 -0.832142 -3.4358964 0.32293677 -7.415947 -7.0903516 2.7557726 -6.332661 3.484833 6.8289986 -3.51088 2.386523 3.173602 3.5676317 -2.733264 2.130231 0.9313043 -5.8563805 3.936805 -3.508142 -0.06899497 0.6013621 -5.656612 -0.37417236 -1.5101221 0.7616327 6.436218 -1.6245261 -4.556273 -2.622975 -1.8869798 1.4578202 0.89388585 0.57558006 3.8205526 5.4067054 1.1943322 0.3651582 1.294672 -2.4358013 2.6578798 2.2345815 -3.0962684 -2.3675416 -1.9820471 5.5306826 -3.1966603 -2.2688189 0.22155419 6.840602 1.0057151 0.7757635 1.2340605 -2.9408338 -1.9015391 -3.1673396 -3.7887933 -3.216133 0.6895811 0.47657683 1.0948639 -0.12665173 1.4565398 -0.81782067 3.7821608 -2.0466871 -0.62398326 -0.015665546 0.14320447 0.21779329 3.1655529 -3.370037 1.017174 -2.0104237 -1.5798088 -4.4518013 4.7257805 3.4714613 6.2970977 2.4326794 -2.327805 1.6073121 0.34845948 -3.0452368 -2.131213 0.020756781 -3.9567935 4.8438897 -0.45058745 -0.52184725 -6.052682 1.0983373 1.9158938 0.26561344 -0.5799908 -0.5538725 -1.0054543 -7.5354867 -0.6626194 -2.0630689 -2.0549095 -2.5770721 -2.0433393 1.4711038 1.7327716 0.65948564 -4.842816 2.2954712 -0.176581 0.073108554 -4.4474044 -5.257922 -3.4637558 4.458785 -2.8774118 3.1680224 3.603755 -0.009634584 4.271839 0.8469592 -2.0256155 -1.6524627 -1.330481 7.193813 -5.7405367 2.231792 4.383585 0.6608816 -0.029845148 4.1083126 -0.25448436 -6.3448067 1.0022571 2.9963229 2.5281644 -3.269759 -6.653749 -0.8671328 4.0392237 -0.44905615 1.661621 0.27150443 2.965815 8.146654 -6.626421 -1.0362508 0.81135595 -3.8897338 1.154507 7.4659896 -5.77326 -8.97353 2.3394248 -0.2408631 -0.3071926 -0.1213496 -1.2319989 1.8730041 -7.242363 -1.1763322 -0.3268018 -0.9318192 -2.1580853 4.6881905 -0.64268726 7.460609 3.8317504 -2.958607 -3.490456 -1.1520824 -0.53562206 4.5960464 1.0360492 2.7685251 -3.2579753 4.1015687 -1.1732216 -5.791421 -1.1764034 7.70398 -0.5619294 -5.608173 -1.3905053 2.4828248 1.1796403 -7.621919 1.5779549 -3.2583632 -0.41462737 6.231669 -2.2017918 0.12584013 -2.6508996 -3.4932244 -0.95495665 6.136934 0.20231235 0.07855445 0.36517584 0.50238806 -7.4600277 1.0619425 2.5056877 0.588714 -0.15489945 2.22992 -3.1150002 6.2498875 1.6552333 -0.70093095 6.606617 2.8775337 0.122917525 4.6226506 0.30754542 -2.410514 0.47007474 -0.31604216 -2.9927087 2.4143188 -4.368125 -6.387473 -2.7492685 -5.4648323 2.7248242 4.35655 -0.5268486 0.8738694 -1.2405354 2.3154511 8.259401 2.386494 -1.5260599 -2.461445 -1.3587779 -3.964989 -0.9939313 -0.36625832 -1.9484358 -0.9986793 -3.14491 -2.1882353 0.15646283 -1.5613971 -1.4742557 1.067317 0.115691595 -4.8696594 3.177083 1.4599166 6.1649146 2.7813487 -2.0013804 -3.4187376 -0.22135505 3.9884293 -2.0466888 0.074204266 -5.4979267 -1.4338021 -2.5801525 -6.015234 1.0185219 -5.522063 -0.79696786 -0.96233374 1.0304315 0.4885923 3.1273236 1.1825842 -2.5837376 1.9997232 6.4807963 5.207934 -2.910492 2.356619 6.067476 -0.12102379 -0.35200596 -6.706527 -3.8433318 -3.8249884 5.7993197 1.3578081 -0.9823489 5.0687017 -0.8143086 2.668138 0.4996523 1.1375082 2.2098866 2.874875 -1.2244583 1.7116516 -2.4938118 1.5214726 0.7112217 0.8193556 4.366845	Chalcone is a member of the class of chalcones that is acetophenone in which one of the methyl hydrogens has been replaced by a benzylidene group. It has a role as a plant metabolite. It is a member of styrenes and a member of chalcones.
102967	-1.4735888 -0.054867283 -0.02499529 -0.016790926 -1.1571958 -3.3845532 0.18389092 -0.689546 2.318892 1.0693696 -0.032235075 -0.55097115 -2.6604648 3.3812537 1.8618369 -0.19904865 1.9727933 -1.4151878 -6.9337654 2.3547294 -2.388657 -4.646341 -2.6027474 -0.04195205 -2.368497 0.3302702 -2.1753614 1.9915355 0.26968652 -2.8969254 1.4355667 -0.5538651 -0.14780891 2.0351157 5.0360327 -0.2793392 -1.4719456 2.2339513 -0.9374943 -0.8189311 -2.3809545 2.3080587 -0.09748248 -0.7856254 -0.197735 -2.0791347 0.13769045 0.3409288 1.9843628 4.7090507 0.7577166 -1.4298489 2.3267434 -1.2143018 3.4156308 0.83523136 -1.7021316 1.5256956 -1.173435 0.92377704 -0.24441348 -0.6502828 0.032455157 2.0542252 -1.0108337 -0.0989956 1.4329001 2.2297914 0.9592791 -2.2499647 -0.94397974 0.79849076 -4.536905 1.5199054 0.1173407 -1.9907542 -4.4516973 2.716163 -0.42758533 1.8007833 -4.271062 0.31049058 -0.46029267 1.3637499 1.6835926 -1.3053229 1.7689664 -1.7893584 1.8163115 -1.2675866 -1.9113714 0.942084 0.20623088 0.2336325 -0.97705764 0.23258874 1.0883954 1.0929945 2.4133697 -1.548252 2.4142268 -2.1945884 -1.727343 0.63636935 2.2773223 2.19644 0.06861167 -1.7366488 -1.0592273 1.6513816 -2.1032841 1.5776558 0.24934427 -1.0656041 2.8798778 -2.4505973 -0.08365001 0.3419386 2.3151927 1.261789 0.8668976 1.6488423 -1.0403188 -0.21755974 1.8383778 -5.608962 5.12891 1.1616933 -3.051652 1.7965695 0.38518178 -0.29108092 -4.484744 4.82187 4.285598 0.81870043 1.0167007 0.26219082 3.1211474 3.8194966 -1.5571871 -0.34072763 -0.79759014 0.6874719 3.3689172 -0.7200432 -2.2756104 4.5758944 -4.342476 -0.09747593 0.6747461 0.37811446 -2.8889785 1.7274451 -1.1820698 -0.29858264 3.1032913 1.6190802 3.6023817 -2.6596885 -3.341383 0.91076106 -1.3783045 -0.1810536 0.8278532 -0.08452353 5.8600507 3.4823089 -2.7008924 0.13178258 2.6013482 4.1253448 -0.24606253 0.83680284 -2.112839 -0.67330766 1.642649 2.448537 -0.053717285 -0.74312425 -2.647938 0.33645096 -2.3442826 -0.12560855 -0.62707466 -1.4798008 -1.3598602 -0.1543981 0.6764338 0.12016297 1.3347257 1.5701761 0.3950768 1.1956193 1.9468675 -0.48482683 -0.05462673 -0.9148509 1.0861359 0.91648173 0.19100097 0.113546744 1.4459674 4.5816445 0.86777145 0.19452663 -1.151732 -0.43784592 -0.89380556 0.55768734 0.31601134 -1.4737641 -1.3808347 -1.9254593 -1.3923371 2.120765 1.7799237 1.3456271 -0.7742673 -0.29289097 -0.43158558 -0.70143354 0.6405379 1.0375712 -1.6686232 -1.3058947 -2.8737078 -0.36203605 0.9197815 0.6798149 -0.18264368 0.77961653 1.362349 -0.29138803 -0.8543743 -0.36746728 1.6396016 0.1672779 -3.67374 -2.138265 -1.0197417 -0.67550004 -1.4640131 0.022463586 1.6792406 0.8716663 2.292036 -1.4996411 -0.7067559 -2.6874056 2.1315439 1.0260476 -0.6480635 2.317157 1.404895 1.908182 1.1020707 -2.6848273 -1.551456 0.64050853 -3.480865 0.46310508 -1.5708039 -0.5522417 -0.2274217 -0.3278765 1.1929629 0.36326864 3.0740898 0.54390895 -0.20794979 -2.023372 1.2087269 -0.8673353 2.726418 0.810324 -0.13127902 -0.4452914 0.54127693 1.3707423 -2.1124382 -0.45589194 0.8402284 2.3953369 0.7339947 -1.8508658 -2.7179766 -1.3338614 4.2218676 1.0784625 0.51514333 -1.5926707 3.2117083 -1.7265992 0.2628063 -3.091144 -0.8722452 -0.78629875 -0.8863019 1.2121588	2,4,5-trimethyl-1,3-dioxolane is a dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 2, 4 and 5 respectively. It has a role as a metabolite.
25180897	-0.12337105 3.5723414 -4.7742844 -4.9874363 -5.2555313 -7.704333 -5.953754 3.8997223 0.588693 5.291336 11.334632 -11.982042 1.3320162 17.95012 8.86118 -1.9391457 13.004388 -1.9034188 -18.92032 2.724046 -5.4365664 -13.09796 -4.4482565 -8.170526 -1.1988013 -2.1354358 1.6013466 18.859226 -3.7618134 -4.2036033 -0.23366576 -2.0433495 4.745655 4.058326 6.920068 5.5737977 0.7759609 3.924477 0.70254004 -2.714869 1.1969175 -0.002963394 2.1216662 -12.527545 0.6712582 -2.348083 7.9331927 -4.9998555 3.2199402 10.761466 8.432916 -2.1905863 6.8444853 9.780975 1.4931605 5.625366 -8.29019 -3.4023218 -3.77634 -4.3059316 0.12927352 -6.496956 -1.5535204 8.701179 -2.7132666 0.74117863 5.190216 2.8550615 1.4274609 5.865221 4.1947346 -1.9301013 -6.5910554 -0.53387636 -1.4142534 -5.0875287 -8.717572 14.490621 12.756101 7.7719955 -3.9037259 -5.3580375 -1.0978 3.1521113 3.1580148 -3.0122378 0.8062131 -5.224496 15.271799 -4.3538175 -0.27565473 -6.0780935 0.53552425 -0.77902806 1.4119221 4.5521994 3.2746458 1.3025132 -5.8768454 -1.3566636 3.5710025 -12.677232 -13.430256 -5.041986 6.04439 4.1302333 -2.5341456 -3.505638 4.06557 -0.3470106 -7.3657007 -0.45457768 -6.0837417 -0.9909149 7.316558 -7.8715463 -0.379227 -2.4438198 7.5953207 15.566045 6.7371616 2.9180894 -3.1179948 -2.2298846 10.459761 -12.677963 9.66501 7.8446965 -6.7732177 7.1817636 6.5161476 2.2121372 -16.315868 5.1094074 17.125196 5.861951 -3.252888 -1.5989449 13.332432 13.182771 -8.277681 -4.4479923 -3.8755124 12.040645 11.448019 -16.521141 -2.7317305 1.4531276 -12.748563 -0.1931284 3.0771606 -3.730986 -23.440302 6.6343193 -0.701944 0.3252662 9.11813 7.814742 5.029572 -10.278319 -7.8374047 4.493367 -2.0266244 -11.502706 6.292073 -3.0418777 13.344447 8.904334 -4.9382296 -4.6980824 -0.58081007 10.409896 6.030749 -1.888985 -3.639932 -2.2255094 8.608563 6.2492447 -5.5773206 0.48044968 4.950449 -2.4567313 -13.42777 -4.801835 8.440374 -2.2690182 -11.592708 5.6381674 2.7378263 3.3814142 7.819527 5.908581 2.5766938 -2.109232 -4.692518 -0.47522825 7.310807 -3.039605 -1.1024842 -0.5523927 2.172489 -8.561614 5.108996 6.169901 -1.4090986 -0.6721835 2.0151253 -5.027771 7.1730046 2.1064842 -4.280498 7.860365 -0.9233103 -4.9511538 5.3654165 1.568143 -0.06158731 3.2567556 1.4519866 -2.739704 2.418728 -4.3765187 -7.957029 1.57863 -10.455252 -1.1670412 6.9088216 -2.4260094 2.7733016 -2.1974893 5.5631413 8.613337 3.9412894 -5.226334 -1.1043414 -0.0075223446 -1.1970116 -1.7336906 -3.3025146 -8.724217 0.60358816 -5.4728003 -6.2903852 -1.8165884 1.2370118 -0.45971474 3.7746446 1.266291 -4.6351895 2.7337525 1.5682552 8.040212 4.2454567 2.051192 -4.409029 -1.8697435 7.0827594 -10.260131 3.0931325 -7.1908226 -2.3878007 -8.969783 -7.422241 3.7709463 -11.057845 2.8257692 2.6456406 2.8408833 4.8587437 3.683492 4.588874 -4.769536 -0.6436028 17.102962 11.779835 -2.335955 4.2051964 8.702731 1.7581732 -3.9456878 -19.553425 -3.9688394 -10.371089 7.8691225 7.9207144 -9.444968 -0.89407724 0.6846808 14.332282 5.5528007 6.160577 2.0337822 13.300117 -1.7355999 -0.7925221 -10.806025 3.8529556 -1.098311 4.152492 5.5447974	Dorsilurin H is an extended flavonoid that is 7-hydroxyflavonol with an additional hydroxy group at position 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 5 and 6, a prenyl group at position 8 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol, an extended flavonoid, a trihydroxyflavone and a pyranochromane.
71464576	-1.1588815 7.6856685 -0.22299191 -3.0730217 1.3705499 -9.875084 -4.032834 5.2948437 4.736787 4.9903083 5.424738 -9.497786 -1.7823471 10.56524 4.1904244 -4.3676596 3.1606808 -3.134385 -17.760391 4.561228 -4.930558 -6.6372504 -10.496462 -6.0739264 -6.905505 -0.54512656 1.072317 6.554196 -0.047861747 -6.0513144 2.2734637 0.92744756 3.024969 4.792585 11.11449 2.524796 0.20281196 5.464467 3.9957895 -3.9898658 -2.013229 0.80426013 -2.8441708 -2.1481726 -5.3310366 0.5245486 2.6617196 2.8115673 0.16279995 8.635341 8.01585 -3.7033527 5.80907 5.7566648 6.545245 -2.768337 -1.596434 -1.3197495 -4.2089415 -4.0674834 1.8616825 -3.0654898 3.7418113 4.206322 -5.7545633 1.3960586 1.0537164 2.1827986 0.0001108367 -1.1063335 1.7341763 2.037641 -9.19918 1.1054415 -2.2758224 0.5122336 -8.2279005 6.326727 3.6550355 1.61045 -3.7560153 -4.8673253 -0.05308509 5.8771286 0.8589051 -0.3462333 6.1067114 0.81723094 4.761463 -5.168648 -2.4331691 -1.8038157 2.944225 0.13182868 -1.0547234 -1.4836754 4.0943 0.32327917 -0.5104219 -0.9768137 2.0978773 -0.2659987 -9.2057705 0.14473087 4.8067737 0.8371057 3.0770543 1.2649527 1.2865239 6.5682116 -5.720217 0.30830893 -3.540798 -4.2013187 7.8255887 -5.8585873 -0.63322604 3.5229313 7.736141 9.515913 8.241924 -0.58717126 -8.498337 -0.8789031 6.660668 -10.631679 14.981188 5.443459 -3.7900457 8.821001 3.5219977 0.76404 -10.980797 9.740384 15.471471 0.8146228 2.1843116 -1.3588767 13.759462 11.75068 -3.1035674 -3.2829056 4.3185673 7.792885 11.338402 -6.696197 -5.2762365 10.524415 -12.648457 1.356398 5.657318 0.94628733 -15.586818 2.8081026 -0.09271374 -0.4544977 10.46544 7.490137 10.909582 -7.2725453 -7.7220078 -0.9527603 -10.109843 -4.5982695 4.219648 -5.6509056 15.605754 6.5009947 -4.682507 -1.5547498 2.196886 1.3317697 7.6960425 -4.1050363 1.0007005 -1.1957929 6.812502 3.987399 0.5163269 1.9509053 -2.2802103 -0.56832045 -1.9533062 -1.6801791 6.8365707 -3.9603615 -1.5826132 -2.6855862 0.096233204 -4.1855507 9.499806 1.5492071 -0.2616887 -0.8303927 -2.1096542 3.9445496 0.20648634 -3.2092783 1.637034 0.64272404 3.6114664 -3.3402085 4.5205684 7.689052 1.1421705 1.2123215 1.3166277 -5.5159073 5.3107677 3.9253187 0.47990626 5.201812 0.035217077 3.000699 1.9355831 6.959933 2.7502828 4.2044897 0.7174891 -3.3090467 -0.048998013 -8.9288 -4.6841507 2.0418937 -6.849447 -3.107506 -0.97562087 -3.7739003 3.824194 -2.3162727 -2.080669 3.3578022 -0.65749294 -1.0982168 -1.0162466 1.0359461 5.725155 -0.81655073 -2.2626212 -3.5127933 1.4598818 -5.238764 -3.114796 -3.0025084 2.6128497 1.8556873 2.4362037 -3.0050251 -2.3829398 1.4693096 5.062125 3.8201108 3.5381205 2.283635 1.3416103 3.7038171 0.8952567 -10.732856 -3.8932717 -2.2678907 -4.1345625 -5.6939487 -3.9806283 3.5652184 -3.2402604 1.1512784 3.1479518 4.7119074 3.8848183 1.1596483 0.36852068 1.5847641 3.4272964 2.4556098 9.766976 2.4115195 4.2571282 -0.70002174 2.7301722 1.828914 -2.2553449 -2.0705686 -1.8741447 -0.39427876 5.960157 -5.380535 -2.9253619 -3.1900384 6.5492697 -0.34178698 3.6037197 -0.41796106 9.829829 -2.6732433 1.3261428 -7.4707336 -0.67579687 1.6282222 1.058442 1.1733186	2-thio-N(6)-(Delta(2)-isopentenyl)adenosine is a nucleoside analogue in which an adenosine residue has been modified by substitution at C-2 by a mercapto (sulfanyl) group and at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It is a nucleoside analogue and an aryl thiol. It derives from an adenosine.
21117850	-1.688701 2.5355356 -0.6264869 -4.709449 0.3827137 -9.282858 -5.2361274 1.325604 -2.8082323 2.0642815 10.702736 -8.831409 4.41845 9.858728 7.8937454 0.03853248 5.29306 0.8209115 -11.858187 6.3768044 -2.7685487 -6.1770015 2.5538156 -8.087947 0.68220544 -1.0537484 2.0913038 10.195748 -3.437259 -2.245458 0.005854368 -2.3567412 3.5545683 4.512991 1.7531725 4.4147 2.779942 2.42918 1.6224215 -0.9844316 -1.734648 1.6150973 -0.72524256 -7.091731 2.479239 -2.503272 7.377362 -4.578594 1.7311889 6.541363 6.836753 0.4255355 1.5338203 3.2139568 -2.0263016 2.2039204 -7.576621 -2.0773075 -1.4613881 -1.6807914 -3.6168349 -2.0762606 -1.7692945 2.5892315 -0.581268 -1.7932496 1.3378947 0.95873404 -0.53242725 2.9715805 4.9215217 -0.3804766 -2.3230112 1.1683888 -3.8958316 -5.072228 -8.849886 9.919731 8.623732 8.330727 1.1189076 -4.5517516 -1.0952618 0.09114588 1.5073111 -2.432602 -3.5683157 -3.695715 10.045784 -3.1162996 -1.7225783 -5.7726483 1.0107436 1.1487303 2.2221692 1.0463189 2.4984612 0.15771563 -6.8572254 0.19093046 2.4345465 -7.404372 -7.3094044 -2.3651578 3.0194013 2.2485032 -1.2303609 -5.6581974 2.8997467 -1.7219968 -3.711806 -2.5990844 -4.392829 -1.6694498 6.8631206 -3.765164 1.5844184 0.7173311 1.2496102 6.7872643 4.761546 -1.0906494 -3.2497375 -2.5980904 8.108691 -7.871438 4.9842634 6.1874456 -4.9718513 1.8336605 2.0920725 -0.123777576 -9.558947 -1.2920139 8.838588 5.7136993 -2.2365475 -4.6481614 5.5776253 7.1982903 -3.097815 -0.3279291 -2.2682648 3.5334756 9.574786 -10.280109 -2.656405 0.5998193 -5.3230395 1.4136723 7.069661 -2.8568232 -13.444018 3.5953271 -2.5856757 3.6719863 4.9144416 1.0281656 0.64828044 -7.838945 -4.269815 0.5799614 0.43095332 -3.043725 9.10405 -2.7669625 10.207118 5.987434 -2.9067845 -5.047266 -0.45516348 3.8305702 6.037649 -0.7112443 1.7643174 -0.9468347 4.97286 1.272656 -4.7747836 2.6219766 5.5384135 -3.1654735 -9.797599 -3.6962237 3.8294895 -2.8444843 -7.316378 2.0431607 -1.8376143 2.7444558 5.212771 -0.111341104 2.2747908 -0.016294599 -5.4599185 1.1557348 6.6126585 -3.5547419 0.15206935 -1.309543 2.2420123 -6.8605065 3.1420088 2.721275 -2.034626 -2.1824474 -0.6119971 -2.674508 6.0987196 1.889464 -1.4586422 6.1196003 1.6257708 -1.9890397 4.585377 -0.047179513 -1.6410767 2.6779606 0.14545205 -3.1330838 3.0169096 -4.625549 -7.114624 -0.070871055 -6.516993 -0.075697735 5.093545 -1.0415684 0.4873843 -3.7511158 4.8768034 9.865241 1.5616933 -3.3276079 -3.7375507 -0.2946129 -3.456588 0.3938971 -1.2969863 -3.6910264 0.30624413 -3.4872913 -2.751165 -0.6978085 2.3304493 -0.57279265 0.3916342 -0.24185687 -2.2819026 2.8494005 1.164867 7.1041713 2.296819 1.2502002 -3.918742 -1.9418387 2.414159 -5.2865176 0.8583332 -5.202529 -0.19097595 -6.822577 -6.139524 2.1967397 -7.2768116 1.1933918 1.2457619 1.7838566 0.98307 3.6751828 2.4376154 -3.7529986 0.54103255 10.080017 5.4034166 -2.5195484 3.9879558 6.6447563 3.090551 -0.56340986 -9.496137 -3.6752708 -4.9539304 5.784034 5.6432915 -4.2826166 4.7966213 -0.035007015 5.7232637 1.8858289 0.796203 1.1032232 4.7137537 -1.3694073 1.550455 -4.2177024 2.779717 -2.7389135 3.4401538 4.164517	Homoeriodictyol chalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4' and 6' and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of chalcones, a benzenetriol and a member of guaiacols. It derives from a trans-chalcone.
5717	-0.14620677 8.277923 -3.9748514 -7.1715927 0.5403013 -10.252896 -11.649762 6.5727153 -5.0501604 4.3485985 12.131726 -11.091574 1.6568245 14.224201 6.5127363 -4.8352923 8.579026 0.795241 -15.0435095 10.382255 -8.930819 -2.719778 -2.6080024 -9.460699 -1.2960712 -2.587905 1.5475318 15.142511 -5.900727 -8.024179 0.41927087 -1.456817 4.3541207 8.700963 1.8888831 7.177358 4.1300006 6.0996704 -0.0921803 0.11386068 -4.4805307 6.6065874 5.884512 -5.3999104 -4.214632 -5.305434 13.747648 -6.8182 -2.4413152 7.77333 11.402014 -0.6361576 6.194179 5.453571 -1.4854565 -0.72783947 -4.7435536 -5.0832205 -10.22106 -1.707517 2.2176085 -1.5387095 -1.3818449 3.6878464 -6.0093017 4.4014764 -0.9757701 2.1892898 1.0845864 3.7661772 0.27255732 2.6498268 -4.5708365 0.87862206 -4.1471653 -1.8705642 -10.611787 12.523783 12.700267 16.063622 -0.3912995 -7.298658 0.17166 5.5819197 -0.7056503 -4.8326583 0.06395203 -3.4356647 16.437145 -5.173889 -3.5573227 -7.5256004 -2.2425792 5.395426 1.260155 5.4032307 3.5723825 -2.4666986 -10.782021 1.7582159 -5.565119 -8.482191 -13.117156 -2.513639 5.7495446 0.6981152 -0.74896276 -13.728394 0.2924278 7.39628 -8.060128 -4.5620694 -4.745943 -3.222512 10.507257 -6.412877 8.268268 4.9507127 1.7148892 12.636898 3.9632392 -3.210918 -6.833217 -3.9494119 14.732342 -12.534369 14.090812 7.5935144 -0.19940795 7.618761 12.008968 2.6027913 -16.235533 9.938225 12.401946 3.9787066 -1.1005304 -7.614639 5.6692123 13.234125 -4.8205986 -2.6623755 -1.5207517 5.013307 16.143957 -11.34811 -5.952133 7.8745794 -10.903852 2.7515047 13.5422945 -6.831751 -16.543205 2.2517262 -2.4946437 -0.82152224 6.307069 1.3882859 5.682912 -11.736113 -7.9542346 -3.4474478 -12.9351225 -4.596877 7.072361 -9.650401 17.025986 9.270874 -7.968062 -5.8520374 -0.49834567 -1.3409142 12.33219 -0.7198995 4.536183 -4.9218903 7.176264 6.8477163 -9.558251 -1.2369343 13.810245 1.9858489 -6.2258816 0.124269925 7.6059203 0.20536146 -9.271414 5.517561 -2.8442745 3.2732892 13.870043 -1.8930833 2.3737686 -3.7863066 -7.292096 -3.7181792 3.890018 -1.7323289 -0.6799032 -0.25606483 2.4889565 -15.67813 4.8694744 6.451565 1.5479736 6.5559573 2.8327122 -0.9868936 10.339505 10.015426 -2.936348 9.052187 0.9138508 3.7216756 7.765146 4.2001634 -5.0659685 3.2779129 -2.327059 -3.1660714 5.9909678 -11.562869 -14.509854 -4.0526714 -9.48024 -0.50623 9.454711 -3.3649004 1.8059062 -2.4543405 0.75438917 13.678775 0.7901841 -3.8235497 -3.3012624 3.7704635 -1.333656 1.8019596 0.8318968 -0.77753854 1.8753853 -9.061682 -7.02006 -1.2188053 -4.1463275 -2.8696988 9.086671 0.66419387 -9.231927 3.9209423 3.3267272 11.170492 11.083005 -2.3204424 -11.07611 2.2002234 5.9562 -7.255769 2.7499669 -11.353208 -2.5058734 -4.930583 -7.755295 6.133455 -11.165276 -3.3482494 -4.7576575 3.2977765 2.4907305 7.85715 4.059393 -4.641071 2.6451988 15.609868 18.293797 -10.965005 2.5499015 5.253525 0.99918514 -2.8001068 -15.612371 -12.162453 -10.152044 12.214034 8.371536 -8.585926 7.6398087 -3.2145936 9.51194 -1.6906135 7.060172 -0.8799945 14.575735 -6.797191 1.676678 -9.94995 0.36186153 2.447933 1.9203002 9.488677	Zafirlukast is a member of indoles, a carbamate ester and a N-sulfonylcarboxamide. It has a role as an anti-asthmatic agent and a leukotriene antagonist.
53962883	2.234387 6.782015 -1.7600522 -9.714527 -1.2440898 -13.9337 -3.9076142 3.613981 -4.9170737 2.7125485 4.6168337 -10.419982 -1.3365748 -5.352121 -4.0288906 -5.483603 1.9494089 -1.7021848 -8.324425 6.0865154 -7.9851303 -4.6883044 -5.702513 -7.2291007 -3.8127766 1.6961795 5.6802897 7.287594 -4.765154 -7.8742714 1.0714436 -2.9509215 -0.6598595 9.138637 5.506081 1.9887931 -2.5110593 3.7691877 2.3758202 10.263948 -6.05245 1.5967624 0.17505263 0.6352668 -11.82151 -0.61296713 -0.72640955 2.1618986 -3.5887609 6.2795715 5.8335195 3.3917325 -0.8181686 3.458887 3.8723667 1.2025353 4.7248306 1.3548689 -2.7076123 -4.09911 2.4528008 -4.491045 6.5887175 4.020834 -9.625828 5.7612057 6.284042 5.719729 -0.079495676 2.599744 1.6851711 7.3053803 -10.392672 -1.6141816 -3.987937 -2.5416462 -5.279371 0.47312105 2.694454 11.202119 -10.699185 -7.694653 -7.023824 10.239535 8.862024 -7.4546695 -0.3604451 4.524511 6.9919634 0.020693704 -2.469792 0.36087754 -4.9638023 8.159768 -3.7899745 3.4319398 -0.3455962 -2.3730357 -6.2571898 1.3362795 3.8513548 -1.3588048 -6.674941 -4.278175 1.4628106 -4.8338795 -4.5380654 -2.2800589 -3.726434 7.9884114 -5.968971 -4.137425 -5.1480627 4.2025003 5.717443 -4.849976 4.169585 6.1665397 4.0680194 7.016625 2.0202966 -1.870289 -5.2351856 -0.46707708 4.087814 -8.197933 14.071553 11.505842 0.15429944 3.1654587 11.677815 1.8975611 -9.817408 11.120255 8.045601 -3.025749 -2.0519056 0.9217836 14.226674 1.4518358 -0.96710914 -5.8316154 2.5335314 6.447991 10.273276 -9.76688 -3.7928202 9.260948 -7.016198 0.101340115 2.2055588 0.32358542 -3.2953105 0.89056754 -0.5933218 -0.23257548 8.722976 4.9740143 8.390959 -4.463601 -12.369279 -1.3733048 -5.610236 -7.542667 -0.5811233 -11.046358 16.381746 5.1272836 -6.0488405 -1.5584614 -6.303934 5.090433 5.3584914 2.1951149 0.015848488 -4.04678 10.112031 12.266755 -11.067197 -12.598142 6.929781 -1.9387822 -6.63426 3.1833742 6.4163117 2.2839315 -3.6944375 1.1481031 5.2988653 7.79929 13.051206 7.645756 5.2593555 -5.5706077 -6.2596073 1.935068 5.6329985 2.9916842 2.8343012 -0.6860414 -4.686225 -5.161678 1.8972887 6.8142242 -0.75987303 -0.5210979 8.092033 5.7369013 5.079495 8.524966 3.6814501 -0.87043494 -0.14689352 -0.3284013 5.046864 4.301599 -7.07238 -3.4655983 2.7573388 2.5987453 3.842519 2.0313582 -6.261693 1.6538447 -9.690597 0.73788226 -4.706376 0.79380405 -9.474338 7.3424106 -0.68971145 1.3608441 -9.780331 -2.5375965 4.8357778 6.933769 6.904064 -0.9166254 -0.37305516 -0.66199803 4.1303988 1.5079066 -3.6130273 -0.34714106 -1.0062672 -6.2475333 -0.024016365 1.5869272 -6.0302296 1.5743126 11.769254 3.8352718 -2.0454366 4.568821 -3.2271442 6.0957584 8.438291 -5.3056707 4.2765656 -2.9808064 -0.16335317 -7.259957 -1.2405632 0.29071823 2.1183846 0.7462175 3.0693288 6.151766 8.954371 -2.8284438 -4.3027234 1.2639606 3.7974856 6.0583944 8.088825 -3.9475882 -2.706754 -2.047771 -5.945989 -3.1628952 -6.9698524 -0.46204406 -0.33388948 0.8756306 5.3785214 -2.6382763 0.8402675 0.5255819 2.553956 -5.7498384 12.243304 -4.268879 6.23645 -4.3741827 -3.2667544 -10.575852 1.6525848 -0.47808766 4.720375 5.573019	Ala-Asn-Asn-Pro is a tetrapeptide composed of an L-alanyl, two L-asparagyl units, and an L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine and a L-proline.
56927829	6.2083364 10.329796 1.0599071 -9.299427 -4.820553 -13.543244 -12.1199875 5.245403 -7.434733 5.9163675 16.323086 -9.418385 0.81695604 6.4160714 1.0121006 -6.235494 5.405983 2.0800188 -8.817253 7.5590487 -9.846467 -2.9187944 -6.279644 -13.506749 -4.5554066 0.83326125 4.2273746 15.49791 -5.5391793 -8.403577 -4.3757 -6.4515815 1.985866 7.873884 8.103297 3.471972 5.3806205 4.271187 1.1273333 5.691377 -5.4915533 -0.35166794 3.2155073 -2.2381973 -2.5798013 3.7690134 7.2442393 -8.403455 -4.3171606 -1.7305994 12.579312 -0.065118596 3.0093489 4.57908 -1.6820269 0.859102 -3.2024596 -1.5990925 -9.079551 -0.86945856 4.8022523 0.020161822 -3.1517048 4.2977066 -3.7319522 2.3150282 0.7143284 3.3335788 3.0557108 -2.217838 4.6197133 3.2610674 -7.981811 -4.7332697 -7.2997656 -4.0520763 -8.321852 8.232537 8.181962 9.738227 -3.8622777 -10.9390135 -3.3651178 4.0612144 0.9410428 -5.449443 -7.326132 2.045582 7.502247 -2.2961197 -3.3661299 -5.731597 -1.9239663 4.0831227 -6.085746 5.733514 -2.5664332 -3.442563 -9.898763 2.17549 1.6074585 -9.30445 -8.052107 -3.4801812 -1.5444385 1.6537554 -0.8495464 -7.512979 0.74262947 4.476657 -1.8543434 -3.7110648 -7.8029833 -5.0469837 16.109577 -5.7934065 0.12340258 3.8078182 6.109642 8.308252 7.6345406 -7.1216526 -3.207939 -2.0822046 8.437675 -9.118626 11.9163065 11.0760355 -0.7639484 1.9370257 2.4253514 -3.1415668 -16.276789 6.7269506 8.725978 5.055886 3.2560625 -6.276506 7.9488688 6.2738013 1.2681873 -1.0936649 1.7628862 8.416289 11.048894 -8.892464 -5.7882533 9.544583 -1.1330545 0.037177972 4.135676 -2.2521338 -9.970893 -3.0442183 -0.0017603338 -1.621397 2.588846 1.6027718 5.4625597 -6.5642557 -7.5655365 1.3881829 -6.791351 -5.667147 3.9843414 -12.198677 13.841287 9.687003 -7.0831275 -2.098187 -2.5042863 2.3542564 6.5397987 1.219189 3.9840956 -2.074369 3.889657 4.107694 -3.1771958 -1.956279 12.025062 -2.5321617 -9.115202 -0.69696844 3.975904 -3.9868557 -9.928597 5.8628836 -3.5227494 4.3712955 15.552134 2.6110392 2.59379 -0.89019287 -8.721906 1.9758651 7.583856 -3.2671585 0.31103224 -0.61300516 1.8282225 -5.661257 2.8357885 6.641304 -0.10041117 1.6668868 7.116607 -3.248438 8.864478 4.9331055 -3.0304027 4.4776416 3.425462 4.0778584 11.315715 -1.196459 -2.0746236 -6.9437847 -3.9514513 1.7449597 8.514027 -7.084058 -12.2708435 -4.0882874 -9.960186 0.9323094 4.4648805 -4.0894794 -0.6063671 -0.16097848 -0.8098658 8.8168335 -0.39050883 -2.4543629 0.62848616 -2.3243062 0.25533462 -3.2960134 -1.1003046 -1.3937128 2.8528976 -9.124178 -9.425575 -2.1573682 -0.47134638 -1.733078 2.5763028 6.7325253 -8.075928 2.4108517 9.683121 8.641616 5.3808894 0.10999325 -6.645522 0.121297285 7.874248 -6.5793786 2.3761616 -12.692711 0.5871568 -4.60422 -6.228448 2.9378657 -8.342073 2.4700422 -1.3861802 1.5596437 5.687174 2.845436 1.4707453 -1.2382267 7.3726726 14.442224 9.987047 -2.5569012 5.0457597 1.5590653 -8.080847 -2.2981114 -11.726661 -0.5217333 -7.118385 3.4016325 1.9213929 -0.85295105 4.8996105 -3.460926 1.3386335 -0.95593876 8.761159 0.63499534 7.10176 -6.894377 -0.13281606 -7.4001627 -2.9131715 0.81917775 5.523917 4.5535088	N-methylquipazine dimaleate is a maleate salt obtained by reaction of N-methylquipazine with two equivalents of maleic acid. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has a role as a prodrug and a serotonergic agonist. It contains a N-methylquipazine.
8892	0.5360733 1.3325243 -0.15527573 -1.6116111 0.05760449 -1.4126954 -0.7457231 1.521177 -1.8831668 1.0765122 1.4220338 -2.867577 0.48292628 -0.62449026 -0.61850345 -1.7426577 0.62575424 0.4339219 -2.9731095 0.42188817 -1.4774413 -1.6553712 0.2718799 -3.350875 -0.37896627 1.1942352 0.26943254 1.9751903 -1.788543 -2.6910875 -0.42061037 -1.4787773 0.24057557 2.7220879 1.3138103 2.0591452 -0.9317303 3.637495 0.15647252 2.828323 -1.3120506 -1.0167068 0.21143666 -0.93175197 -3.2605376 0.37496516 -0.2865212 0.80784595 0.039242696 1.8975514 1.6458534 1.0312743 1.4267086 2.5877113 0.79619205 -0.93510336 0.7575216 -0.8444563 0.10297962 -1.1372497 -0.05523017 -3.227004 1.0993538 3.7053142 0.5173467 0.37713212 0.33662742 -0.47213417 1.1743017 -0.20254895 0.5778067 0.2172545 -1.9280088 0.7393012 -0.5137961 -0.70055914 -0.6356391 1.3724792 0.4130429 0.39343986 -1.3117074 -1.296222 -0.19203238 2.42649 0.70855504 -0.5744202 -0.024475314 1.0758696 2.7306814 -1.467439 0.3603797 1.968696 1.1008393 0.51554763 0.36931008 0.3400374 0.605467 -0.33475125 1.1179769 0.8223452 0.9552085 0.41857737 -1.7374951 -0.6118227 -2.2356503 1.5783265 -0.20954683 0.1438182 0.16467696 2.3327184 -1.1677905 0.83014894 -2.421045 -1.0410678 -0.342972 -0.19519575 0.4113389 1.7477522 1.1379453 2.3067546 2.3028798 0.8326502 -1.5804393 -0.7097162 0.62612563 -2.9186218 2.0832248 2.5544744 0.14956751 1.4945351 2.9314919 -1.1210092 -1.9517561 1.2944455 2.1200104 -0.07335179 0.89847857 0.9900275 4.9986615 0.7107323 -1.6733569 0.3325498 -0.39622194 1.7283245 3.167884 -4.4644494 -1.8971317 2.5261016 -1.9040864 1.2207258 0.39441735 -0.3161134 -3.0851026 0.97888726 -0.86573994 0.5331691 2.4229238 2.877015 4.2339473 -0.6709051 -4.008304 0.6024432 -1.5394248 -1.9686489 1.6290927 -0.8940296 2.8758864 2.4808438 -2.047631 1.7277967 1.4171302 2.622909 0.38503206 0.94444597 -0.7823389 0.1455254 4.2053328 2.2045496 -2.7670298 -3.172418 0.93055135 -0.3287477 -2.0423057 1.0769902 2.7205915 1.2821349 -1.467482 0.2871661 0.8994122 2.2309842 1.5091239 3.4064941 -0.11093389 -0.36075985 -0.38526478 0.33025038 1.4306384 1.9670788 1.4103489 -0.024417192 -2.1289995 -0.18267885 0.6915761 2.0475438 -0.648807 -1.4171319 0.6610872 0.29100484 0.48219618 1.0968317 -0.8685429 0.3914349 1.3263072 -2.523109 1.8075713 -0.5248175 -2.4912283 -1.5157725 2.4636145 -0.7024153 -1.172758 2.0932002 -2.2189932 2.3813221 -4.684312 0.66825056 -1.196203 1.1725847 -2.014198 1.0674487 0.40343383 0.368404 -1.737115 -1.6831644 0.25806728 0.7741811 2.979137 0.060665704 -1.6153984 -0.122597255 -0.21546184 -0.18599844 0.50770247 0.22081336 0.84167194 -0.76772106 1.0739833 -0.33101952 -1.7124202 0.9521705 2.4365177 -0.1615668 -1.2589272 0.42601103 0.45729148 -0.8700759 2.4295912 -1.2879597 -1.7149158 -1.7881325 0.8956816 -2.0802941 -0.8737082 -1.127705 0.8721224 0.58087635 0.7057125 -2.0914726 2.1072493 -1.0646443 -1.1533896 -0.78289264 1.7278447 1.4687744 0.32783175 2.0883052 -1.3449938 -0.6937164 0.83878964 -1.039302 -2.1830153 0.31061262 0.36425605 -0.5973982 2.2395 0.47932494 0.64871 -0.65116096 2.1216543 1.0494082 3.4823751 0.053226814 2.4239366 -0.77980757 0.42586547 -2.941445 0.94377303 -0.14971358 1.9000888 2.0017989	Hexanoic acid is a C6, straight-chain saturated fatty acid. It has a role as a human metabolite and a plant metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a hexanoate.
72715795	-2.4645953 4.3410063 -5.634409 0.5555056 -4.004757 -9.615351 -3.5607548 0.6440203 6.035136 9.334555 3.9960296 -4.444179 -6.9024487 15.9454775 4.423263 -1.9367449 10.7805195 -3.87294 -24.270197 7.299815 -6.4752197 -18.263254 -10.206579 1.8411508 -6.5395546 2.8038507 -2.3303654 11.374101 1.9033475 -11.743305 4.1129146 -5.2014055 -2.5783617 10.391687 18.699902 -1.1499301 -4.6850457 11.9355755 -7.035646 -5.681455 -8.4038515 5.744801 4.5662456 -8.281802 -4.044046 -7.6699824 0.16278264 2.3370929 2.6480856 15.8976965 8.963045 -8.465594 13.316471 -0.58432126 7.9585037 4.768982 -7.6177793 4.2910943 -6.9114656 -0.2841953 6.2042327 -2.8478465 -2.0526905 14.95056 -4.536489 -2.443754 7.223368 9.231071 2.6539054 -5.014493 -5.866652 1.3401031 -13.963109 2.3166401 4.0023313 -5.958805 -10.803349 12.8583765 4.189788 8.519532 -7.716943 -1.9417775 2.5740883 9.238092 3.445549 -6.730947 8.897423 -6.9081883 12.96314 -7.9404078 -1.6371932 3.8395553 -0.29007128 -1.2772679 -6.497072 4.047544 2.0429275 5.924264 4.3355775 -6.6785526 5.6480036 -10.061923 -11.456056 1.3529247 11.228418 7.117917 -0.8414256 -8.652536 -5.875394 7.147247 -10.358739 0.46033186 -1.48378 -5.597465 13.585391 -6.289239 2.392213 2.5646834 8.37856 6.619647 5.155763 3.5351121 -8.188849 -0.27840608 10.4028 -20.586746 18.594004 2.9309337 -8.654817 11.944961 6.867025 0.8802433 -15.402795 11.997626 19.914793 5.052462 9.416403 3.4926991 10.39042 15.514735 -4.7507677 -2.8895261 -4.1836867 2.621324 8.891414 -0.7099798 -5.875681 11.555409 -13.679864 -1.8149933 2.7821903 -0.47090232 -18.339575 3.760651 -2.1558127 -4.1117826 15.645811 5.0406117 11.632958 -9.90915 -12.317029 3.550748 -9.287399 -1.5440729 2.797081 -1.4732245 19.519035 11.735739 -15.631315 -3.878894 7.2604375 14.843145 3.5818303 2.8802395 -5.7144594 -5.488553 4.55856 10.138194 -1.0429525 2.9487152 -8.698557 4.1187906 -10.154323 -2.8491063 1.3413112 -9.1990595 -6.2708645 3.1841695 4.86402 0.27569792 4.8204017 6.073318 1.1935371 4.8979635 5.467092 0.947062 6.624944 -0.015426031 1.1983889 8.150906 1.6613581 -4.7974997 4.800065 13.999968 3.930931 2.4496577 0.47968242 -2.0961335 0.501459 4.0213757 2.5188346 -0.6140069 0.44460255 -9.071689 -0.029826045 6.0142226 3.345666 2.3055387 -3.3809822 -3.2563512 -0.2297259 -9.206366 -1.4653451 4.5938506 -5.747558 -9.935472 -7.9946804 -0.952941 2.7103913 1.0248463 4.0717797 0.95425045 6.381941 -1.1497499 -2.9475894 0.75014716 7.611632 -3.685862 -8.068473 -10.353646 -4.9356 -2.209834 -4.5754747 0.8909824 -0.20349562 -2.152194 2.3502016 -0.10140141 -2.6734674 -11.0880575 9.240476 3.1059754 -5.0978384 9.935413 4.4190044 6.5184746 6.5573506 -9.6841755 -2.4583182 1.8651577 -7.996321 -0.06766382 -9.62647 -3.981175 -5.4193244 -1.6243285 2.9603455 -1.9375497 9.226989 1.8183866 2.292047 -9.080088 -0.20258847 1.8954594 9.012086 -0.3721321 -0.40657336 0.4891993 1.8813019 -2.9469202 -11.278001 -5.9248123 -0.24474864 9.136198 4.3827887 -9.739968 -9.800568 -2.1592631 13.791429 5.9372473 -2.2180758 -7.329591 18.645163 -2.4137683 -2.8071082 -15.929797 3.107519 -3.6501758 0.59112155 8.825192	Pikromycin(1+) is an organic cation that is the conjugate acid of pikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pikromycin.
21171	-0.099620596 4.881318 -2.686843 -0.8296892 -1.50814 -7.338818 -9.517887 -1.2869723 -0.54071814 1.0989784 8.559947 -8.574889 -1.334815 16.157024 5.5517297 2.2099998 6.960569 2.2905004 -9.058434 8.478888 -2.6217093 -1.5785328 -4.409053 -5.7160788 -1.7894775 0.120560646 -3.706411 13.700922 -0.7604914 -0.10700157 5.233157 -3.1422732 5.433295 5.3746367 2.2311466 1.9674002 0.7572749 3.0278552 -1.5153104 -5.558453 -3.407144 3.4549158 1.8504529 -4.5136514 5.181023 -8.516379 7.7118096 -8.266999 2.3547807 3.1522224 5.0049396 -5.2369857 4.493604 2.8669596 -1.3948196 3.1439328 -5.7864094 -1.490839 -4.9150853 -1.9678996 -1.5935543 -2.275042 -6.771061 6.7904143 1.2269762 -4.4770555 0.8967897 1.5114824 -0.07992044 2.4195786 0.54682565 0.26692075 1.9492972 -0.73474705 1.4563972 -3.0352268 -8.190136 13.857367 10.304906 6.2386656 -0.74669605 -4.4398637 -0.022022009 3.3450277 2.4473102 -5.1634254 -0.6558771 -7.819352 15.450798 -6.203978 -1.7955246 -5.1320467 -1.9848928 -1.7925701 -1.6074251 4.698252 -1.6730976 0.883536 -2.6779368 -0.9675443 0.5589653 -11.150032 -8.433754 -4.042056 5.7800503 4.781527 -1.2712041 -7.9754243 1.4723399 4.483518 -2.959462 -2.0612147 -1.7496781 -0.6492708 11.725521 -5.7364793 -0.66284436 1.1852084 5.506681 5.134837 3.3386347 1.370225 -2.4873033 2.132982 10.365091 -11.425526 8.615096 7.30055 -4.544574 4.635991 2.1957312 1.8118826 -11.021899 2.5951793 11.506769 6.3829346 2.1897006 0.020485103 2.239115 7.6115613 -3.4814904 -1.0076967 0.11015183 4.324564 4.725285 -4.7692704 -3.0217524 1.0396835 -6.006036 2.5397744 3.644857 -2.6784358 -11.307293 1.4977591 -2.3630655 1.9865663 6.0565615 -1.4099718 1.9468396 -6.9402122 -6.9186187 -0.25521982 -4.4928203 -4.007039 4.1254067 -5.177863 8.967727 5.906788 -2.4910386 -4.562206 -1.1828399 1.785669 5.437423 -2.2393312 0.56968653 -0.72707474 0.480125 5.749918 -4.8004403 4.311845 3.3018384 1.1934514 -7.339163 -3.3616807 5.357485 -3.0115564 -3.7305152 2.3038173 0.15524143 4.2366953 4.3825617 -3.2182684 2.4077208 -0.46341085 -5.5179315 -0.10109365 4.259314 -3.7511945 0.599696 1.1169759 7.730779 -4.5592275 3.7355056 2.4170995 4.57938 2.2373917 -1.1864885 -1.7491403 2.0636506 3.9210718 -0.8084667 2.9408934 1.358295 -2.4212472 5.4410367 3.1726406 2.293 1.0575641 -4.721789 -0.6031577 8.953385 -9.64964 -5.6062202 -4.13637 -4.877019 -5.0042696 5.321525 -4.066238 0.6273403 -3.2958465 4.4395685 5.47417 4.4556885 -1.6864579 0.58479834 2.7423494 -3.2260935 3.2462578 -2.4011722 -2.4478786 -0.8310548 -10.182028 -7.315989 0.43724728 -1.5631962 -2.3561578 4.935987 2.0122252 -4.213227 -1.192734 2.06112 7.7128305 8.431999 0.88370866 -4.577111 -0.45827323 4.198524 -6.4522214 -0.15533064 -6.657002 -3.9419825 -4.4438376 -4.688456 3.799683 -10.790249 -2.1799603 -4.5256186 0.8864993 1.4116809 5.7855167 1.4100274 -5.3388357 0.4384446 10.290683 11.251305 -6.793515 3.0858443 3.6817808 -3.2023792 -3.706195 -14.768401 -5.476661 -9.646254 7.8961287 5.185283 -6.757398 1.9477141 -1.0344405 6.856699 -0.3118718 0.31906897 0.75763226 10.370386 -3.738808 2.9528353 -6.5724835 -0.27106583 -4.4223027 1.5015004 7.885741	(S)-canadine is the (S)-enantiomer of canadine. It has a role as a plant metabolite. It derives from a (S)-nandinine. It is an enantiomer of a (R)-canadine.
118797944	3.6794772 6.3725557 3.8273246 -15.880767 3.4506617 -9.6691475 -4.6601286 10.795668 -10.960813 5.490194 9.564619 -17.810593 1.2139505 -5.9794636 -4.24825 -7.8387003 -5.1784596 7.9842143 -16.119316 -0.96186686 -12.603233 -7.9140553 -0.8479982 -24.634356 -4.442418 14.760129 2.1028576 14.534924 -10.769155 -10.263078 3.2106633 -10.262413 -2.8582757 11.196274 12.608029 11.153471 -11.02223 25.035471 -5.4257083 13.914418 -4.3377466 -17.934114 -1.4460418 -3.8859363 -18.602928 -1.3616111 -5.6367774 7.791972 -1.2106943 14.827618 12.409108 6.67328 10.246033 10.311908 9.157244 -13.058499 4.9951544 -1.017983 0.97428805 -5.970037 -4.15994 -20.95805 5.3206015 23.751974 10.607772 1.6032857 -0.07730386 -1.7735429 3.7604284 -2.8565252 -2.2754765 -2.76137 -8.794031 10.375428 -5.0318866 0.39387792 -1.7148702 10.53927 1.9019665 3.0036266 -14.357752 -3.0102975 0.64741224 13.392594 5.5278735 -2.3581393 8.269632 5.8721886 23.997753 -9.141322 4.7528152 11.318475 8.606471 -2.1923707 2.91172 0.595276 1.1717255 1.5958163 7.6331544 14.914429 9.633213 9.553238 -9.458797 -2.0713692 -14.59013 8.137262 1.3323298 5.946612 5.6097794 16.795328 -9.638311 8.6855755 -14.886734 -3.0621967 3.4774785 -3.488328 -2.810712 8.501932 11.066991 18.732174 20.445322 8.734806 -14.935379 -0.090373114 6.5021987 -24.82971 13.299769 20.723522 2.2342355 9.526661 22.197584 -11.548752 -8.149781 9.131187 11.988092 -5.791337 7.2193985 5.2020473 26.172464 -3.6851923 -13.52294 1.9490578 1.667287 9.949266 20.356527 -28.199787 -9.225456 19.352112 -14.967601 3.0270154 5.4267263 -0.8108232 -13.188286 7.0868783 -9.19067 5.0482845 11.306575 19.017616 26.488867 -1.0552522 -17.465084 3.0370073 -11.339295 -15.044695 13.061786 2.9111474 12.239761 16.147892 -8.391656 13.243865 6.456127 17.552637 -3.258148 1.0045061 -6.2210717 -2.7744853 26.003876 12.597746 -25.531473 -27.865026 2.7299752 2.2825484 -8.883964 4.6503835 14.315942 8.715766 -2.9797142 1.8104093 10.855207 18.430525 5.1360927 23.40517 -7.264661 -2.2693894 -0.75526917 2.171821 0.8990071 13.2526655 9.662588 2.6418128 -11.432468 -1.8153096 7.447867 7.8338265 3.131753 -15.392085 1.4159064 1.095863 0.5912456 1.5379736 -6.1536784 -2.657341 8.747936 -15.715352 -0.6872415 0.24916914 -14.030718 -2.5197353 15.390113 -7.173813 -6.2786856 9.828406 -9.164833 8.88782 -33.398094 3.8493953 -9.688036 1.7014087 -13.334175 15.66098 -0.83225226 2.6145935 -11.709339 -8.274493 3.468732 0.18648532 19.903782 2.007221 -7.82028 2.8588705 -2.1116624 -5.7786894 7.3446693 -5.23005 8.378611 7.267534 3.7974732 -6.483257 -8.372859 13.21536 11.273256 -1.294801 -1.512324 5.014674 1.8684171 -7.0844855 10.633883 -13.126843 -12.331523 -6.566467 2.9549155 -10.451205 -1.0441049 -6.9429865 11.118727 0.31371492 1.928448 -10.926439 15.459491 -6.4088645 -8.785817 -8.350807 0.9986112 3.3719728 3.7172966 19.022491 -7.6576624 -7.300697 13.160224 -7.6707582 -10.537726 -1.1556262 -4.5722275 -2.95231 17.80445 6.9877815 1.4580553 0.116233796 12.79298 10.016694 16.642757 4.6995544 12.088477 -2.3056774 4.6818485 -16.231514 9.427745 -0.49889284 8.148363 10.174315	N-tetracosanoyl-14-methylhexadecasphinganine is a dihydroceramide obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a dihydroceramide and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid.
25755602	2.1569738 6.9432054 -0.060629196 -5.9697213 -0.759912 -5.679071 -3.6110973 3.6355414 -6.491161 4.446825 6.13723 -8.258347 1.330325 0.7990792 0.22768839 -3.3822875 2.028636 2.8986075 -9.6135435 2.6750855 -4.1623054 -4.078838 -0.4722786 -9.790222 -4.075347 5.1749597 2.8317084 8.784389 -5.293827 -6.0266256 -0.2328707 -4.183425 -2.2737074 6.1921673 8.899428 6.8363495 -1.3099705 8.2778635 -2.5010278 5.830062 -0.5332171 -6.003885 -0.95371664 -1.1941944 -9.1880455 2.0105357 -1.3023909 2.5863926 -1.7763429 5.684934 5.787906 4.1012855 5.2430625 5.2063546 2.935089 -4.218688 0.9830278 0.83314896 0.65620494 -4.133681 0.014915943 -10.16473 2.6877646 10.551873 2.5927699 0.8887894 2.013349 -1.379431 2.8153536 -4.3016543 3.0979629 0.721158 -5.0688295 2.9954944 -2.3436534 2.1048822 -2.8564405 6.1381683 3.140112 2.4336286 -5.5379047 -0.8739693 2.3655224 7.1956472 1.9446052 -3.1090539 1.1131593 1.7278073 10.090887 -4.936408 1.3995979 2.6082103 4.9959726 -1.5687027 0.17268468 1.1344683 -1.047765 -0.25639027 1.1113923 3.354746 4.1921606 2.1329298 -5.752877 -3.4747057 -4.8483834 4.458753 -2.966875 2.9665222 2.114309 6.9098296 -5.3149395 0.42563727 -9.12716 -2.993239 -0.32562655 -0.5368769 -4.305296 6.0042768 5.101742 8.35079 9.540627 2.8001382 -1.839144 0.47100794 4.2583594 -11.783967 7.262211 11.105934 -4.907529 5.3196425 9.545874 -4.234299 -4.3688936 2.06824 6.6731534 -4.5340633 1.3888667 1.3364757 12.41449 0.48219383 -4.0572834 0.2923764 1.6452793 5.8915734 8.150647 -13.198123 -3.1395373 6.7318144 -6.266485 1.1805463 -0.08113545 -2.055849 -9.415976 3.5430715 -1.8590022 1.0505503 3.424707 8.478297 11.472048 -1.6918406 -9.247673 4.085642 -1.6826696 -5.6389403 6.2314925 -0.14236762 5.4879255 6.138629 -3.648118 4.9362164 0.61576194 8.12259 -0.41929153 1.3645062 -2.0309217 0.73552233 11.345196 5.189169 -7.7548447 -9.2797785 1.4840434 0.76613903 -6.362457 1.4752768 7.112034 3.8534894 -3.4672182 -0.78515494 5.1968346 7.2963433 2.777011 10.39614 -1.0748765 -2.0932474 1.2509621 3.7409797 4.2946863 4.073029 4.184027 0.8052416 -2.0161133 1.0268136 2.1460593 1.8643624 2.766676 -4.8148446 0.5845449 -2.6393034 3.386988 0.27012062 -1.1329103 1.7751485 4.026457 -7.5166807 1.9030666 -1.9293513 -2.728418 -4.3942556 6.3654313 -4.316502 -3.036565 6.277212 -3.6818826 4.842115 -14.859584 2.4758966 -6.2989373 2.0887356 -4.7737007 5.870865 2.4276896 1.5200752 -2.0829139 -4.859647 3.569238 -1.3703388 8.47361 -1.547277 -6.186332 -4.0303397 -1.9598825 -1.2810256 2.0424285 -2.5972457 3.8766837 2.4444027 -1.9958262 -1.5726413 -4.798697 6.9978437 7.5458345 1.2487584 -1.0572057 3.8191392 1.5224828 -4.3219633 8.545928 -3.144681 -6.1528254 -2.7817962 3.5873468 -4.7077274 -2.4210522 -3.1212683 3.4010425 2.9791439 5.0860744 -3.8411899 7.0430565 -3.3898296 -2.5509124 -2.2910938 -0.2993883 1.6790439 2.3300533 9.3542795 -1.6914299 -0.36934516 5.122941 -3.5607429 -6.3815923 3.3095508 -0.8830092 1.0960667 7.5930233 3.6625662 -0.34143227 -2.2653134 6.519138 4.575833 5.473587 1.3267388 6.2747474 -3.0622532 1.0542911 -6.0359745 2.467554 0.6493329 2.6807027 3.1082263	5(S),8(R)-DiHODE is a dihydroxy monocarboxylic acid that is the (5S,8R)-dihydroxy derivative of linoleic acid. It is an octadecanoid and a dihydroxy monocarboxylic acid. It derives from a linoleic acid. It is a conjugate acid of a 5(S),8(R)-DiHODE(1-).
5921	0.42034626 0.23206851 -1.5081067 -0.1018641 0.28961486 0.7782716 -1.1339247 0.43378037 -4.300522 3.7272582 2.5370648 -2.8449152 1.3184626 -0.496925 0.39641237 -2.021313 0.36550775 -0.9989389 -3.508387 1.1895523 -1.4359894 -1.1845423 -0.57598007 -1.4985086 -0.74304557 1.0109313 -0.95695066 0.89606625 -0.63713753 -4.159911 -0.25058484 -0.2686206 -2.5663936 2.6383133 1.4481384 0.9858951 -1.842549 3.5876746 0.9584967 0.94459176 -0.81679815 -0.8034525 -1.8453643 -0.5153896 -0.37599194 0.8751269 0.63913715 -1.758831 -0.8577105 1.1464655 2.0470579 -0.59597814 1.1818316 1.8390744 1.2285081 -0.19382437 0.21911511 -0.87736297 -1.3469706 -0.36280608 0.37909177 -1.8314182 1.2257339 3.0315242 0.38445836 1.3579887 0.9514004 -1.1018062 -0.4048633 0.98833656 -0.03570144 -1.6401494 -2.6409235 0.97809607 -0.7148937 -0.48992008 0.58337957 0.04846458 2.1498718 0.5848609 -0.56237084 -0.046951756 -0.7554375 2.3803563 0.338045 -0.62190324 1.5863171 1.2047904 2.531828 0.15147221 0.6109641 2.3299155 -0.8509156 -0.12931424 -0.7101869 1.0744945 0.4885386 -1.0314677 3.1758022 1.1661234 -0.0826213 -0.37742466 -0.9480133 0.54275733 -1.0560863 1.1029931 1.4247067 -0.16641094 -1.2018139 2.6867447 -2.9425547 0.77903473 -3.3518977 -1.1687415 0.12875868 0.8750712 -0.07207972 2.5250645 -0.4581803 1.4255836 2.0678823 -0.7888787 -0.64572453 -0.9523259 1.4158602 -2.6160226 2.5696707 1.8620511 1.1436979 2.6454318 3.8400142 -2.018613 -2.6408873 3.2033968 0.6696577 -0.22149162 1.3581064 -0.57334805 2.3837245 0.14214082 -2.221447 0.66644824 -1.1720291 -0.60954857 1.3858287 -1.7186692 -0.30311075 1.3998996 -1.2996445 0.26461902 -0.29930863 -0.9927223 -1.5185089 0.9005667 -0.23300487 -1.539448 1.395269 0.57197165 2.1897964 -0.27958265 -1.8083837 -0.013207473 -3.0088453 0.024706816 2.5685792 -0.08154788 1.9777819 3.05955 -1.9231944 0.715832 1.9453993 2.144428 1.0680385 1.7768843 -0.24101545 -0.8576338 4.012729 2.1062956 -3.2318354 -2.167818 0.39091074 1.6950145 -1.4762046 -0.014796004 1.1115241 0.7144536 -1.7697196 2.248591 0.19023031 0.27941057 0.8305874 1.8804786 -0.14430428 1.0850533 0.2424941 -0.38797158 1.0937816 0.99256486 0.7152664 0.7313436 -0.45467934 -2.2632146 -0.07004447 1.1959486 0.26967835 -0.50745463 0.6035968 0.544679 -0.3899997 1.1323084 -2.2708855 2.2568147 3.6546652 -0.6021983 2.0070217 0.50134337 -0.9126917 0.101436496 -0.14097774 -0.6402566 -1.5750431 -0.9782344 -0.685866 1.1722046 -3.1857882 0.7771206 0.915346 -0.7870293 0.23612592 -0.8139613 0.6976714 0.63616866 -0.4288562 -1.2825719 1.056393 2.2681093 -0.3919449 -0.9538651 -0.19835168 -0.1933147 0.21852499 0.37046582 1.3989947 0.45275167 -1.2474855 -1.2716676 2.3647277 -0.4282936 -1.4681382 1.419076 1.1849029 -0.43206573 1.3548098 1.2020305 -0.10094367 -0.8607477 0.8479742 -0.37688366 -0.24874364 -1.0564454 1.8447642 -0.23013833 -1.7801403 -1.3542506 1.2662779 0.99175775 0.73166394 -0.35290062 2.3511395 1.7652498 -0.6688451 -1.5393995 1.5638276 0.67768687 1.8786478 -1.4249358 -0.49095482 0.77295697 2.2400565 -1.0754434 -2.0999632 -1.2842598 -0.5357116 0.93824434 2.5032468 0.9152154 2.673849 -0.9709974 0.25231513 1.4762754 1.3890277 0.2858791 1.5187194 -1.178246 1.2760577 -2.1252391 0.9509361 2.63821 1.412843 0.8736106	N-nitrosodiethylamine is a nitrosamine that is N-ethylethanamine substituted by a nitroso group at the N-atom. It has a role as a mutagen, a hepatotoxic agent and a carcinogenic agent.
86289489	5.4382124 5.018475 -1.0315075 -2.0110164 -4.4992056 -2.1883402 -4.8569016 -0.23597945 1.5429425 8.128644 6.915572 -5.7424774 -1.3635159 11.751068 3.410335 0.16852778 13.386534 -2.842949 -8.460751 4.5514956 -3.4703436 -9.434291 -6.0789423 -0.26561677 -8.519191 2.005546 0.39641637 12.777075 -0.5612347 -5.228559 1.2760782 1.9379475 -1.7782522 6.009511 10.583049 -0.3491303 -0.8944484 3.9555364 -4.122991 -0.8022148 -5.314861 1.3828766 11.8298 -2.2212555 -2.1470168 -2.0347984 1.2745521 -1.128322 -1.4059122 4.105145 5.5090113 -5.7280107 5.692153 0.5761761 2.1873097 8.040372 -1.5689921 7.1172037 -1.3414959 -0.86931604 6.3238173 -6.126717 -3.59146 11.885037 -2.7810733 -3.3085384 1.78599 3.7544456 1.9599636 -4.708431 -4.0656886 1.5292549 -6.8618927 -0.69085914 3.6657243 -3.7984245 -1.9444889 9.74287 4.2444634 4.3725386 -2.5008276 -0.91799045 -0.34125862 7.0493646 1.96961 -4.1925917 2.2617397 -5.222537 9.321712 -3.2768207 3.2693534 -0.80411226 -2.478452 1.9898262 -0.41831917 3.3512812 0.48130828 2.9592774 -4.722166 -2.5799809 2.6040478 -8.536692 -5.9381566 1.8431684 5.218651 5.667221 -5.5909014 -6.614294 -2.731187 7.1430554 -7.078218 4.229224 2.9828894 -1.6876698 4.413894 -5.232562 -1.4278725 -2.2081995 5.5629687 7.3841944 3.2623484 2.782879 -3.0072007 -1.9002521 7.222026 -9.713412 7.1826167 0.6009472 -4.0758986 5.4299316 0.4547704 -0.2772521 -8.068462 1.3796962 7.5014277 3.5162432 3.4248939 1.9459873 7.5443196 6.879348 -5.8065486 0.34428316 1.3599095 3.481091 2.7162127 -4.8047605 -6.917895 5.332432 -5.358809 -0.12283954 -3.642582 -2.252884 -7.010513 3.6063771 5.318474 -2.242391 2.9369006 5.6669407 6.940386 -3.9965203 -3.9645746 3.0011282 -4.0828958 -2.452362 -9.719004 1.5705516 8.493658 2.704314 -4.80241 -3.5524943 0.78740275 5.3729663 -0.20561872 -0.015406519 -1.9390849 -2.7981892 -0.9433353 4.9629374 -0.45139095 3.6716835 -3.3645425 3.7965837 -5.490399 -0.86342585 4.8474402 -1.135688 -6.8597965 -0.08829489 2.4818823 1.4593484 7.282676 4.336427 2.4405394 -5.49315 3.9656956 1.928545 6.315433 -1.8747652 2.7452226 4.171928 3.4640305 1.5532508 4.688345 6.652494 1.7761214 2.6166577 4.059963 -1.9999312 3.275013 4.599701 0.84238976 1.6605817 -5.4639006 -6.250604 2.203055 1.2850049 0.45044878 -2.5464954 1.3644544 1.1505702 4.846021 -4.561108 -3.4960947 0.6154482 -0.5856308 -6.926012 -3.1744432 0.85948825 1.7263861 5.1328225 -0.23259601 0.60775083 5.6688313 -3.2087564 1.553014 2.0263653 4.228768 -0.49936926 -2.6206007 -8.992644 -4.936028 -0.5505135 -3.646459 1.0875527 -5.2216363 -0.55478036 -1.2395719 4.193742 -3.4248598 -4.2276077 0.90751815 2.19508 -2.2093177 0.8767265 2.0799532 7.1843266 4.942226 -4.276057 0.9537107 -0.44758144 -6.674744 1.920228 -5.9626846 -1.6515049 -4.7633123 -3.7183487 3.8264627 -0.45726472 4.7210155 -1.2138549 -0.47273132 -1.9549966 -2.9065945 7.985339 5.2708163 -0.8449261 -0.9420488 3.7234209 -0.67341673 -5.8169284 -10.127447 -2.8385713 -0.55471045 0.989237 -0.9136562 -5.357479 -10.9694805 -1.0586293 8.453288 4.2331038 2.9623835 -1.5754031 12.133922 4.2549615 -3.4398777 -9.873148 2.5782595 -1.7246159 1.5441903 5.553952	Oryzalexin D is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 7beta-positions. It has a role as a plant metabolite.
6927056	2.3036292 6.679919 -1.2410429 -1.8714528 0.18705456 -4.6345696 -9.005936 0.69849616 -4.8162394 2.7800221 5.1115437 -2.5036223 -0.19463393 6.8922014 3.5976038 0.660296 3.9541698 1.6938332 -3.591541 4.3854938 -3.6871011 1.0655501 -3.1717882 -5.412725 0.034535058 -0.96860373 -2.427122 7.7473717 -1.1049491 -1.9912715 0.8669794 -1.2998117 2.1299725 2.108667 1.0862229 0.4942862 3.218646 2.5951166 -2.218016 -2.529289 -4.5401063 1.6343116 5.423727 -1.948102 0.2343832 -5.01965 6.326848 -4.796066 -0.77842855 1.5605279 5.987054 -2.0781372 3.4091492 0.29819688 -2.7129333 0.39187497 -3.2408488 -1.8334161 -4.8517575 0.8177372 0.10525322 -0.47018945 -2.9949946 5.088113 1.0669615 0.9749639 -2.5831487 -0.60220945 -1.0161533 1.2916123 -1.8713527 2.7606206 -0.9406486 0.25222597 0.9915381 -2.5698142 -4.2055454 8.074956 5.421187 4.693106 2.1148412 -1.6526085 1.2071841 1.8589914 -3.2019243 -4.790569 1.9370947 -6.1625133 9.575191 -1.854763 0.6188046 -6.7479367 -1.7122157 0.7051143 -1.9166547 2.2592697 -2.5439656 0.32068732 -5.1992855 -0.9065819 -1.4184715 -5.6134276 -5.532423 -2.1490998 4.9473886 3.253012 -1.1509495 -5.545322 1.6069518 1.5836254 -1.9780828 -3.5408218 -1.7898955 -1.9890578 8.398742 -5.633395 1.3927526 1.1672097 2.2513344 4.556128 0.6421277 0.8719695 -3.577644 0.100235835 9.21562 -8.731897 4.586825 3.8357143 0.79702854 1.4761919 2.2972357 0.70078415 -7.154186 1.7959476 5.1302752 4.161225 -0.25764617 -4.106057 -1.4549044 4.4185987 -2.162615 1.226951 1.7266862 3.1020613 6.9009013 -3.9216335 -1.2643832 1.9682951 -5.848053 2.4340527 5.9813395 -5.275496 -8.5952835 1.1870525 -1.0560806 -0.39336756 1.7399538 -1.159747 1.4664679 -6.5668116 -1.1306353 -0.4813081 -4.294319 -2.8771002 1.7882857 -0.881167 8.349791 3.6777098 -2.4873044 -4.0078006 -1.8413519 -0.79048777 4.7897263 -1.0565286 1.7494885 -3.084279 1.1816034 1.2410655 -6.7615047 0.62716043 4.292342 2.0408432 -6.2326593 -2.2751448 3.651115 0.48086184 -4.966808 1.1122277 -2.2527304 0.6841864 6.08704 -2.1581216 -0.0033723526 -1.4988989 -5.1842465 -2.5359845 4.069045 -0.87993324 0.16600558 1.3727711 3.963947 -7.4881973 2.3542736 3.5896053 3.065298 1.5620556 0.67547214 -1.2586994 3.531418 4.3773885 -1.7505836 4.301635 0.52005726 -0.8005217 3.734802 1.2685724 -0.4169657 -0.5747067 -2.618093 -3.1375167 5.5678825 -8.905897 -4.0784984 -4.4071875 -4.7342777 -2.1586344 4.5779095 -2.7090788 1.6875349 -1.6776507 2.6577117 6.2082043 4.8537636 0.20763457 -0.68098277 0.8439589 -4.187676 2.0151565 -1.2581304 -1.6136452 -0.4071142 -6.7021294 -4.7398896 1.5032282 -3.3681269 -2.9099958 3.3280394 0.9227525 -5.491991 0.81433165 1.3782076 7.087485 4.923164 -1.6879998 -2.431988 0.71666425 4.3775525 -5.82162 0.015757687 -5.080333 -3.711704 -0.3747471 -5.4887695 1.110936 -7.536987 -3.371857 -3.8668575 0.27182716 1.7294581 5.8849154 1.9885433 -4.021904 0.5965431 8.254422 9.903437 -5.604229 2.6040905 4.711121 -3.268622 -1.5065143 -9.128131 -7.484402 -6.4377294 6.539991 2.822407 -4.340283 3.0869853 -2.4294152 4.610778 0.0785665 1.0005791 1.7826853 8.016521 -1.3083558 2.7056215 -5.098076 1.2474664 -2.2341747 -0.67358184 4.1125946	(S)-nefopam(1+) is an organic cation resulting from the protonation of the tertiary amino group of (S)-nefopam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-nefopam. It is an enantiomer of a (R)-nefopam(1+).
40632	-1.1813269 4.455321 -2.7898934 -2.2110233 0.47852996 -4.1647677 -5.686205 3.5478897 -2.0699294 1.7677889 3.3065221 -4.2044024 1.1505393 6.267005 1.4710518 -2.2699797 2.3351371 0.933117 -5.729264 3.0071087 -2.724446 0.40998015 -0.2592442 -3.5542612 0.88839567 -2.0449142 -0.5528898 4.422084 -2.0096393 -4.261222 -1.043688 -0.51504016 1.8490802 1.7728531 -1.4019974 3.198199 4.063342 1.0090829 -0.97643733 -0.22184968 -1.1117084 2.7367523 3.244804 -2.5989516 -3.4237452 -1.7925577 5.7898326 -2.839771 0.07884183 0.2083252 4.9940023 0.13229534 1.6697038 1.751734 -3.4693446 -1.8211675 -2.5498316 -5.4420485 -3.8543768 -0.020516444 0.63297683 0.28647548 -0.089736134 0.34333426 -1.5084171 1.7923692 -1.7356527 0.66928965 -0.9480119 2.3108926 0.21804315 1.484648 -0.8058175 0.49558842 -1.1625257 -0.8906046 -2.0464172 3.193712 4.9102054 5.0259967 2.470737 -2.4764347 2.4592254 0.6683829 -3.079833 -1.3795705 2.5599775 -1.322972 5.050285 -2.595134 -1.9047364 -4.4239984 0.5512384 1.02427 0.23800498 1.5967802 -0.30447468 0.301379 -5.398807 0.35786337 -4.0206633 -2.5435379 -3.373944 -0.49086723 2.817826 0.73384905 0.96778196 -3.530577 0.5640116 1.5390916 -0.7169219 -2.9991899 -2.4588318 -2.3305516 4.0927186 -2.5295177 3.6860614 1.167568 0.07308063 3.2108378 0.14313357 -1.2997305 -3.4258275 -1.4298736 5.028663 -3.7339096 3.0147614 3.1402118 2.0299811 1.0012617 4.317828 0.90019226 -5.7384257 1.3276253 4.322932 1.9291764 -0.8080491 -2.694985 0.11183503 4.5692225 -0.8411243 -0.06223318 -0.29503128 2.118782 8.2690325 -4.1552672 -1.248975 2.2664292 -4.0118837 0.7341023 7.2387342 -4.7976465 -8.881964 1.4772241 -1.6172591 -0.68945843 1.1757919 0.14492702 0.7233058 -5.4018497 -0.18773358 -1.528165 -5.435696 -1.2445672 3.185911 -3.0077837 7.9047027 2.6351597 -2.6906974 -2.6591167 -0.14817514 -2.8477573 6.0161123 -0.1978004 3.0174577 -3.4032567 2.9753256 0.28340164 -3.441433 1.265738 6.370261 0.3484767 -2.680602 -0.8103825 2.526877 0.14470875 -5.4692416 2.9789624 -2.072043 0.20890544 5.502891 -2.6823323 -0.99778086 -2.2445672 -3.755109 -1.3766623 1.0061777 -1.1611612 -0.6012237 0.3902262 1.0727232 -7.093129 -0.2458865 1.4830832 0.3031674 1.9247924 2.0443847 -3.4384964 5.4129443 2.6093068 0.69150573 5.37062 1.3119025 3.6319242 2.5242217 0.83519566 -1.9579493 2.9932077 -1.3185797 -3.438787 1.9591918 -7.4607067 -5.2578635 -2.706855 -5.565251 0.18215576 4.7172546 -2.1875942 0.88437825 -3.1134791 1.912683 7.2283316 1.9523644 -0.95576876 -2.4544396 -0.48888052 -2.602919 1.0719432 1.1979276 -0.6797519 -0.10676335 -4.574498 -4.2546754 0.32481468 -1.1945584 -2.3831403 3.1446543 0.56951225 -4.7733874 1.8021902 1.6431023 5.9531035 3.8014703 -2.010804 -4.0592165 0.33675933 1.9267163 -2.6106944 0.06976258 -4.540715 -0.9472159 -0.75806046 -4.943733 2.9787745 -5.218644 -1.4910083 -2.5521488 0.34814006 -0.8437567 3.76893 2.8233864 -1.5911782 0.5436882 5.141955 6.8493714 -3.9635255 2.7358663 3.6953292 -0.96830916 -0.7105094 -5.073247 -4.8826556 -4.056648 5.052223 1.7954409 -2.1540768 2.6926374 -0.46178877 2.5628366 0.1918002 0.68868035 0.4643368 5.6458993 -3.0264664 0.86502624 -3.579295 0.8646306 1.3950061 -0.07387355 2.899466	Pirfenidone is a pyridone that is 2-pyridone substituted at positions 1 and 5 by phenyl and methyl groups respectively. An anti-inflammatory drug used for the treatment of idiopathic pulmonary fibrosis. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an antipyretic.
54671998	-2.170509 5.272921 -2.4875414 -1.2825704 0.32326746 -5.117255 -5.318821 2.3629017 -2.2695475 0.7735143 3.1995878 -5.049592 0.58850753 7.869194 3.1892512 -1.4231505 1.2577137 0.6084142 -7.9801197 3.7041214 -5.3746767 -0.83086675 -0.42471263 -4.016422 -1.5731069 -1.299926 -0.88765514 5.195449 -1.5809233 -2.687344 -0.93971694 -0.87412566 2.626985 2.704656 1.9449911 3.8356812 2.1285217 1.7951536 -0.2061121 -0.2568732 -0.04683943 1.8303161 -0.36975297 -3.4747334 -1.8463602 -1.7858915 5.9858923 -1.8169589 0.78563786 1.712305 4.438904 -0.33433682 2.2051377 3.0659857 -1.8091753 -2.2601447 -0.9253365 -4.183753 -4.392978 -1.3978381 -1.7213231 0.14644296 0.71733254 2.0763702 -2.3231936 1.8635848 -1.6254506 1.4744085 -1.7291017 1.6140833 -0.716607 2.8595052 -2.7212389 -1.2135444 -1.8694248 -0.24998936 -3.0737484 5.0610795 4.5047584 6.8095307 1.7106984 -1.9315813 1.8648919 1.0743968 -2.809658 -0.88746566 2.3736382 -2.005776 4.6991615 -1.7575016 -2.590159 -5.479273 -0.17801645 0.12144296 0.8962568 2.519343 -1.293292 0.4439402 -5.105469 -0.06408687 -2.4815114 -2.6266174 -4.1170993 -2.395076 3.8850167 -0.3787163 1.5808551 -1.938955 -0.07256817 0.7079102 -1.3519201 -4.8443775 -4.221833 -2.20992 5.841724 -3.7977872 3.0926704 1.4392021 2.156925 5.238586 1.6186223 -0.6154066 -6.606241 -0.07852499 6.2536945 -3.943814 4.9965878 4.0874314 0.33957565 1.4524635 5.3206916 0.24617186 -6.817138 0.96890557 6.511605 1.7201343 -2.701101 -5.1390176 1.4654658 5.21748 -2.1316578 -0.89970636 -0.29960766 4.880452 6.6304927 -4.2720723 -0.58812386 0.8652721 -5.481107 1.6302336 6.0773554 -2.450426 -12.25127 1.9817355 -0.5345738 -1.8307976 3.1829205 0.29110658 0.75259006 -7.256436 0.49272498 0.48428908 -3.1839457 -3.6022089 3.2876406 -3.3406727 7.0902905 2.0659442 -0.86040974 -2.583089 -2.778191 -1.1591623 4.9147363 -2.1527517 2.6285472 -3.0009484 1.570752 -0.8814144 -2.7089677 -0.707911 5.7887716 -1.563961 -2.1690629 -1.1216766 4.598343 -1.7566273 -5.305853 2.8986063 -1.1279213 -0.61591285 7.8130665 -0.9643671 -1.2065799 -3.2371259 -3.2836134 -1.2709066 2.713522 -1.6017653 -1.7688365 -1.7624887 2.9582424 -6.1894627 2.2711043 1.8653271 0.36329603 3.1753762 0.8687379 -2.1200583 6.694336 1.8643917 0.09493743 6.1584873 1.5835297 3.1258688 4.5604763 2.6434767 -1.1953692 3.3415914 -2.1602068 -1.8394074 1.0757167 -9.124721 -3.5934055 -3.6653802 -6.1061535 0.15307537 4.8628893 -2.8773093 1.7835443 -2.7169886 0.5598217 6.220128 1.9675732 -1.6091058 -0.6960267 -0.65608907 -0.83241034 0.11661583 1.9085476 -0.58831346 0.94971025 -4.6296854 -2.1943128 -0.21099761 1.0569574 -1.4842256 2.1918862 0.37961775 -3.0403242 1.7248267 3.2279024 3.007436 3.614276 -0.13811839 -3.5099096 0.0527131 2.7685428 -4.178175 0.96545666 -3.7666087 -0.41992968 -1.6333096 -6.2510357 4.0118093 -5.705914 1.1368644 -1.5444915 0.3825879 1.1186361 2.6919613 2.8518856 -1.2891368 0.057196558 5.4775043 8.8742075 -3.1710987 4.0019026 3.388154 -0.0874778 -2.1114044 -4.667245 -5.4016304 -3.557574 5.6921873 2.8546102 -2.7880614 1.8235146 -0.20208804 3.3394377 -1.5961685 1.6743963 1.8981371 5.5007687 -4.457664 0.9264835 -2.7254622 -0.4692495 1.3551317 0.5247576 1.7570297	Cordysinin C is a member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the R enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of beta-carbolines and a secondary alcohol. It derives from a hydride of a beta-carboline.
6450826	-0.06780648 4.4730287 -1.8170011 -2.5906117 -1.0805483 -2.381952 -3.1329775 1.551022 -5.5542555 3.7734487 6.1549783 -2.725108 1.5051974 -0.025518717 2.0789366 -3.1509633 1.1074736 -0.4744837 -6.673171 3.2525563 -3.967379 -1.8159736 -1.5120184 -5.9962296 -2.267972 1.2394729 -1.2840211 7.018168 -0.8001704 -6.880493 -2.434542 -2.244546 0.30533883 5.1884894 2.280725 3.457824 1.2983701 5.7248144 1.4404747 0.9203164 -2.905453 0.4813529 1.1681896 -4.2268076 -3.7842004 -0.7285945 3.7988853 -3.305105 -1.60502 3.5102046 5.7906303 -1.3597217 3.126633 2.9937499 2.0847697 -0.45991418 -0.85446525 -5.0106716 -3.9492884 -1.1727521 -0.5076755 -1.3270321 2.7369037 6.627646 -2.065748 4.0501914 0.39385325 -2.620367 0.5231981 1.842684 -0.62315935 3.6951237 -4.4848595 1.9461068 -2.6357403 0.3971793 -2.3992236 3.877138 3.0673683 3.7562008 -1.353802 -1.4127346 0.6107732 1.9438552 0.04226569 -2.717205 3.0952644 -0.51159155 7.8957996 0.37294787 -0.6068 -1.1326139 0.21373655 2.277293 -0.9740078 1.501335 1.4632896 -1.688696 -0.56873655 -0.144328 0.7371612 -1.7471322 -3.0504432 -3.0072386 -1.6324612 1.3381388 1.4801168 -3.57409 -0.8640343 5.740601 -2.7319689 -2.5594056 -6.9302893 -2.3258972 1.2080128 -1.301451 2.3076832 3.8673925 -0.8591964 5.5546656 1.5783366 -0.70143723 -2.7052305 -0.8161982 4.396858 -8.560042 6.054217 5.2702875 2.2492368 3.9797707 8.468487 -2.3105576 -8.468145 7.189316 4.1845236 2.586674 -1.265831 -1.2950987 5.8356647 2.4792526 -3.3932147 1.8870473 -1.5199673 1.9000255 7.0610347 -9.09145 -2.0344605 4.3815856 -4.7422485 2.5804574 3.994444 -2.715663 -6.16058 2.3420556 -0.9120491 -0.1731719 4.1326513 1.8584951 4.0128875 -5.192595 -4.915602 -1.0416085 -4.9176493 -3.3365948 2.2008324 -2.744748 9.293491 6.069993 -7.0414877 1.808815 1.6974933 1.6333877 2.838624 1.9020686 1.659154 -5.3349614 7.462201 3.632608 -7.215248 -4.815386 5.2900596 1.4551153 -5.608454 1.1943903 2.4017322 2.7564852 -6.83706 4.8248053 -1.4500105 0.77306825 5.5471287 2.9442515 -0.5397388 -1.8283321 -0.8366183 -2.3383365 3.8736136 1.4174974 0.21557727 1.2284542 -1.912984 -5.509286 0.97535455 3.7934341 0.96294814 -1.2731471 1.6970875 0.018746756 1.0507338 4.1752677 -2.714035 3.8973463 3.8381977 -3.372119 5.060765 1.4439948 -4.8172507 1.9209938 1.6627839 1.221175 2.0551257 -1.6994185 -4.700743 -0.38449574 -8.0627365 2.1845145 2.2409382 -0.8011711 -0.16670316 -0.004165828 3.108282 5.3156333 -0.9441256 -2.9216917 0.5910653 3.1853516 -0.12356639 0.08684446 -1.7911808 0.21602936 1.6271106 0.15223572 -0.6167012 0.88408124 -3.1183112 -3.2746582 4.5510845 -0.09642536 -6.0704093 1.6917672 2.43075 2.5833628 4.520373 -0.859727 -2.3226159 -1.0280683 2.127488 -1.7364725 0.02986049 -4.3841043 0.14915 -0.84779686 -3.3542902 0.021725744 0.11054045 -0.3807364 -0.6218785 -0.21164677 2.742824 1.0992583 -1.7880212 -2.0147338 3.9642777 4.2759295 7.4423933 -2.940784 -1.0683498 1.8492768 1.6492969 -0.83882946 -6.11425 -3.7251484 -3.3342788 2.4593697 3.9174726 -0.34429505 3.9366822 -1.3633804 2.147373 0.5301082 3.8539152 2.2830408 4.476394 -2.9504938 3.6698906 -4.8766747 2.6998346 2.2668138 1.6065422 3.4979174	Pethoxamide is a monocarboxylic acid amide that is acetamide substituted by a chloro group at position 2 and a 2-ethoxyethyl and a 2-methyl-1-phenylprop-1-en-1-yl at the nitrogen atom. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide. It is an olefinic compound, an organochlorine compound, an ether and a monocarboxylic acid amide.
44176411	4.1374846 7.126609 -3.8578146 -7.298799 0.5169644 -13.467585 -12.663778 9.021887 -7.1919823 9.502745 23.026918 -16.744915 1.5274085 17.334106 12.633847 -13.757577 10.818673 2.35332 -21.065714 7.6797113 -9.944262 -12.102403 -3.1404734 -8.904422 -0.14104852 -0.5997325 3.9077551 15.7742 -11.751742 -14.851727 -4.4838624 -4.642244 -1.2563186 10.7964735 5.183381 11.582936 1.4717606 7.770365 -1.2675422 -0.9389969 -2.7466366 -0.36196053 10.073609 -7.5741124 -4.116521 4.269737 13.447898 -7.931938 -4.229168 3.094579 12.161315 2.029201 10.722213 11.470166 -8.024935 5.767866 -10.479537 -0.8464206 -5.3446593 -6.074484 8.542414 -0.60647726 -6.206951 3.2192152 -6.7448864 2.3898952 4.4488826 3.5469744 -2.6000369 -0.8204731 7.320144 -7.8504143 -7.3199306 -3.3081167 -5.2438955 -6.540107 -8.70774 15.549911 18.197517 20.385624 6.37811 -5.4585495 -4.823128 11.453113 -1.0160083 0.03064441 -9.505643 -2.308384 16.122063 -3.6352053 0.6906775 -5.0304112 -3.821385 1.2952737 2.0267096 9.177228 7.522389 0.91211855 -13.715137 7.3791833 -6.4374585 -9.797025 -11.782889 5.1390996 -0.9016535 5.8592815 -1.9300896 -10.756132 4.2723665 7.6091533 -17.30243 2.10204 -8.915792 -12.321733 8.693685 -0.5783322 1.8364521 4.320601 0.010904819 24.574965 14.15552 -6.5444946 -3.459627 -3.1733155 18.058954 -17.537508 16.598888 5.532477 1.5196922 11.136469 10.634524 -6.011526 -11.81871 4.946653 13.664757 3.4083705 2.1394858 -8.012796 10.358261 15.821423 -9.796749 0.39912003 3.3829324 1.6406374 19.061148 -12.2404585 -14.512291 9.934486 -6.4477506 -4.8234205 10.406554 -13.142019 -14.38931 0.053952806 0.72252315 -6.277616 1.3324476 2.1698196 8.108091 -7.5083685 -1.5013041 4.208679 -10.955265 -1.9211485 10.277886 -3.8582065 15.194372 10.0634365 -10.424814 -5.150337 6.5381656 9.18912 7.8729763 0.6018159 0.6098213 0.21230891 11.560762 6.8606453 -9.401059 1.1168536 9.520495 6.631398 -12.475268 -5.804406 4.421283 2.60752 -17.37682 11.673817 -3.4541674 1.3381168 17.983776 6.109525 3.0366375 -0.8299539 -0.9433074 -5.798797 10.837978 -1.8076416 1.6783369 -0.99869776 4.8866143 -17.572214 6.036321 7.1636815 -1.3801798 5.393854 3.5050735 -6.9857583 12.659381 4.748718 -7.2564125 14.736311 3.834867 2.392429 12.304848 -3.0029335 -0.4319088 -1.7418879 -5.037948 -1.9300113 4.6349416 -7.8851523 -17.086504 -4.561531 -8.538929 -3.351314 8.577678 -3.7433863 9.829906 -0.51959395 5.6524625 19.531408 4.907949 -6.1025133 -1.6909385 -2.852256 0.02065349 -2.1514919 -5.0083995 -10.845393 0.33640528 -10.369607 -9.352396 0.13849261 -5.5733795 4.203745 13.170086 2.4176471 -9.708882 4.2188935 4.331962 14.711475 11.140434 -4.1154857 -10.528315 -4.3036995 8.471686 -0.61301976 -0.08666451 -17.308056 3.7091842 -9.956958 -8.333793 6.9542136 -10.002865 -0.5958674 4.2982183 6.8841925 6.620432 5.541315 6.7055764 -8.60592 2.5064573 25.268063 14.030989 -2.7230713 4.431617 15.316233 4.9904323 -6.224736 -20.11007 -5.0584145 -9.438743 12.258061 14.912216 -4.1519265 6.7595468 1.0336651 15.760085 6.0135164 14.807677 1.3302869 16.171219 -2.6179676 2.3113866 -8.881546 0.17044398 6.101828 10.863851 8.021792	SNIR1(1-) is an anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is a cyanine dye, an indolium ion and an organosulfonate oxoanion.
700653	-3.1035073 3.717394 -0.9846054 -2.5287633 0.34732452 -6.7763367 -2.4283888 1.903053 -2.5139365 0.74604166 3.0259848 -3.3871498 1.5232303 2.9250214 2.576227 -1.7674873 1.689379 0.7169478 -6.8687005 4.3644643 -4.112994 -3.2201614 -1.1378578 -4.61951 -0.7383645 -1.0519933 1.1649789 4.2931743 -2.3006728 -4.135162 -1.747195 -2.2938323 2.6494498 1.958738 0.8801277 3.8940325 1.4405326 2.973641 0.24759455 3.6013486 -0.9122149 1.6856569 0.5891964 -2.094826 -3.7170827 -1.5482893 3.4743428 0.8415305 -1.2390405 4.195253 4.447363 1.1061645 2.1472657 3.2746644 1.510854 -2.2079308 -0.65946305 -1.954635 -2.8207965 -0.9557147 -1.3960359 -0.117035285 2.101368 1.5379267 -4.2685 4.0902634 -0.120984085 0.5064273 0.13189565 1.1467936 0.25499153 4.094462 -3.5765483 -0.3788252 -2.14723 -0.30536947 -4.4948244 1.7213672 2.5508657 6.1181617 -1.4053597 -1.9974468 -0.18817134 2.5001543 -0.14855057 -1.7385976 2.084555 -0.26104936 3.815112 0.14756526 -0.7813512 -1.4283677 -0.87695897 2.8147569 -0.16595206 0.92668885 0.023894757 -0.22646812 -6.530498 -0.99139667 -0.9106597 -0.8632184 -5.003071 -3.9273033 2.5629737 -1.5616473 0.15720923 -3.149178 0.24750602 2.7403965 -1.3925267 -5.190867 -4.374442 -0.36119735 3.8475335 -4.1963243 4.371484 3.2236495 1.744851 5.841505 1.1100142 -0.3862759 -4.0592365 -0.34113467 5.920473 -5.248472 5.51088 6.174383 0.31787974 2.6840105 7.011106 1.0895505 -7.549786 4.3120656 6.303167 1.310529 -2.6019797 -5.060127 5.9862065 4.926203 -2.619156 -0.8462696 0.61393553 5.470334 9.124348 -7.169749 -0.69283533 1.589647 -5.9191937 1.9754882 4.617226 -1.741613 -9.782265 1.8200796 -0.34082207 -0.8161055 5.379156 0.39333993 3.9099307 -5.470796 -4.2094765 1.0917175 -2.733254 -5.2647333 2.9726176 -4.9963183 7.537179 3.2307193 -3.2418718 -1.1972696 -1.9286299 1.5947132 4.2647443 -0.4327137 1.7029886 -3.4290504 6.3066177 4.106412 -5.3874183 -5.2185717 7.427112 -1.9109242 -3.8573704 1.1334225 4.898598 0.421209 -5.7055364 2.767428 -0.009373248 1.0322762 7.8682585 1.3537284 1.0825824 -3.119932 -3.7383208 0.4758882 3.5090759 0.49565834 -0.5836021 -1.9836361 -1.0348971 -7.2396026 2.1015973 2.0981247 -0.9818857 0.3621298 3.010153 0.1575473 5.0738006 3.6704435 -0.45320618 4.9113564 0.86471665 -0.57917213 5.0703473 1.7841336 -4.779295 1.2182946 0.728713 -1.7013159 0.7307023 -1.6199836 -4.7067595 -0.40378666 -7.0596924 0.95708144 1.5267628 -0.093723655 -0.3625512 0.18855953 0.2347541 4.2654095 -1.1051741 -1.7564409 -0.4857494 0.48621207 0.1692139 0.01525588 -0.65640247 0.27079177 2.5656621 -2.2465205 -2.328452 -1.3104177 0.56796944 -3.6252112 1.1308953 0.12905335 -3.4958014 3.079471 3.322668 4.4973826 0.8626079 1.0087986 -4.8361154 -0.07945469 4.629189 -4.89542 1.8252038 -3.1036797 -0.24623322 -3.6061985 -4.009582 1.225943 -4.1860127 -0.21562226 0.9710238 1.9080967 2.4272816 -0.4256806 0.70413786 -0.50193775 1.6756772 7.93173 7.755272 -2.6909053 2.0755222 2.7194772 -1.3166865 -1.4931276 -5.082233 -3.5387125 -2.8337286 4.6424966 3.9959288 -3.679934 2.9065366 0.42067862 4.5024233 -1.3477459 5.618772 -0.04950394 5.5546365 -3.4866436 0.091597036 -2.9826176 0.31249815 0.057753406 3.1729321 2.664142	N-acetyl-L-tryptophan is a N-acetyl-L-amino acid that is the N-acetyl derivative of L-tryptophan. It has a role as a metabolite. It is a L-tryptophan derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-tryptophanate. It is an enantiomer of a N-acetyl-D-tryptophan.
131379	-1.3822409 3.3826585 -4.851967 -4.166217 -2.9456704 -8.353167 -3.9901693 2.4942253 1.4152491 2.5366926 6.3992248 -9.347786 1.1673386 8.249819 4.9580717 -2.6000917 6.9070587 -0.8676802 -13.931747 2.647387 -0.8861244 -10.235177 -2.1429107 -3.1710036 0.9995272 -1.6396877 0.4148508 9.44129 -2.4852543 -5.715419 -0.12639709 -3.6025934 3.1799355 5.853944 2.60802 4.20785 -0.6908072 3.4028952 1.8416977 0.7777365 -2.5585847 2.152194 1.1370895 -8.89784 -0.36837018 -1.6143781 3.3465476 -3.0359085 0.6678686 6.3624783 5.5923953 -2.222234 3.1385825 5.487249 -0.6186484 3.9278445 -7.0010257 -3.0907476 -2.9293275 -2.793181 0.344003 -2.6080885 -2.326483 2.8065844 -3.5061483 -0.13153225 5.01706 5.3184204 -2.9190457 5.911767 4.426259 -1.180168 -5.2593155 -0.64558864 -1.3531451 -5.0511837 -5.454539 7.5902085 8.447045 9.613843 -0.20903668 -4.7458043 -2.7564163 3.7336924 2.028591 -2.8339887 -0.67808783 -3.0249171 8.240646 -3.1521318 -2.2208652 -2.0640814 -0.53078115 0.29289344 -0.9480345 3.9095857 2.2978806 1.5615859 -5.0314884 -1.2814493 2.5338657 -9.430466 -9.741912 -1.3943282 3.8848138 1.0645777 0.42133367 -4.160399 -0.15602954 -0.8131008 -3.652428 -0.120417826 -3.2651136 -1.8906916 7.735277 -2.72859 2.7327077 -1.7399464 2.1342752 8.773071 2.4203327 -1.0585873 -3.9205601 -0.85841 4.7111363 -6.6680465 7.3315883 3.9474168 -3.3010268 3.5363991 5.0501757 0.66169274 -9.133862 1.1543965 10.996454 4.870539 -0.3742332 -0.16930574 7.8806496 8.99263 -2.8729994 -3.3621023 -3.769687 3.4947338 6.908659 -6.919021 -3.9220123 1.9611033 -6.5538116 -1.8264909 4.2063227 -1.9427563 -14.906848 2.754793 -1.413363 -0.38505527 7.807438 2.311865 -0.38355643 -5.6645923 -3.5483675 2.2311556 -0.58867973 -4.4315424 5.320994 -3.9411225 11.154153 5.313347 -5.8976808 -5.8210087 -1.2793008 4.5504975 6.0004706 -1.388818 -0.5080604 -2.0230412 3.5484633 3.4211025 -2.5629566 2.0976157 2.3409276 -2.8913248 -9.890564 -4.7980475 2.022301 -3.3857977 -9.325303 5.228489 0.45226607 2.2061207 5.7796316 2.1243582 1.4150567 0.51121116 -4.766945 -0.53448737 7.0399814 -3.4534128 -0.3569544 -0.86172336 -1.031914 -8.290428 0.70896524 5.154436 -1.8453456 -0.039923716 3.2116199 -2.274755 5.8059006 3.261412 -1.0714307 6.777182 0.6719575 -3.0304842 4.8791013 0.14913683 -1.2543399 2.9983246 0.2858943 0.21330813 2.5781994 -4.973448 -4.710222 1.5647463 -5.693984 -1.7890471 4.889415 -3.9872658 1.7824878 -3.241284 4.6298842 6.359344 1.4069128 -3.84327 -0.7356912 1.7254012 -0.92519933 -1.5717783 -0.475502 -5.2260723 -0.39560488 -1.8741878 -6.265699 1.5120031 -0.7202454 -4.7187014 3.0047903 2.0294554 -1.421273 -0.90964794 3.7515178 4.320255 -0.43192765 2.522091 -2.394789 0.9505682 2.652834 -3.5532806 3.426828 -5.162187 0.005205661 -7.88671 -4.236627 1.7854844 -5.321288 1.7459149 1.8452758 4.1335235 1.555429 1.2731777 3.29357 -3.1093085 1.3743919 12.007427 3.9600978 -2.5569077 2.9880803 7.7815785 0.57089674 -2.4092374 -10.855013 -3.888966 -2.553783 4.056088 4.253474 -5.6907754 0.47533107 2.3253565 6.274897 0.092511274 2.7193928 0.43987375 6.3417635 -0.21429318 0.044894233 -6.41343 5.399603 -0.84708965 3.2466145 5.3910837	Cercosporamide is a member of the class of dibenzofurans that is a potent broad spectrum antifungal agent isolated from the fungus Cercosporidium henningsii. It has a role as an antifungal agent, a phytotoxin, a fungal metabolite and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of dibenzofurans, a polyphenol, a monocarboxylic acid amide and a methyl ketone.
6994316	-0.46390352 -0.16901144 0.89857507 -2.132441 -0.34496206 -5.1683393 -0.6111469 2.4849465 -0.9630156 1.9653366 4.362779 -4.3079076 -1.2213445 -0.5125764 -0.39324495 -3.5955718 -3.293672 -0.20954609 -2.9097667 1.3360062 -6.066514 -2.95522 -3.196189 -3.6786082 -0.19776617 1.5262988 1.449314 1.5426052 -2.7412426 -2.4908476 -1.6002882 -3.3057592 -0.82783604 3.626843 1.7579426 1.9378257 -0.8483141 3.0931985 -0.17711964 2.5064662 -1.3780655 -3.0788405 0.68896717 1.392968 -3.569093 1.5422127 1.873372 -0.20586272 -2.450568 3.403481 3.510628 0.84675467 2.6282096 2.337635 0.59662974 0.27742714 0.26638 -0.26900214 -2.0743709 -0.8951649 1.055325 -0.76330775 0.98213744 0.81941134 -3.1944904 1.6533402 1.4438884 -0.30571616 1.5453357 0.048164696 1.4659232 0.4136344 -1.6970234 -0.70693 -2.844012 -1.4399469 -2.8489542 1.5448084 1.3191317 4.428127 -1.0219202 -2.396158 -1.1733072 2.1515353 0.7674504 -2.1018426 -0.6534344 3.3141294 1.1878849 2.302905 -0.5100686 0.78733516 -1.8502854 0.98433375 -2.3641005 1.4587721 2.3228643 -1.4519359 -1.7952056 1.2854993 -1.1765826 1.3593544 -3.0984201 0.16359434 -1.2562215 -0.36506456 -0.66717696 -1.9426558 0.143831 1.9033943 -4.496661 -0.87252444 -1.1139725 -0.3601399 2.1206908 -0.082927525 1.7632691 0.9071013 0.9110587 4.4583817 3.8662705 -0.17343532 -2.9967334 -2.5098221 0.8079111 -2.4907937 4.855273 2.563797 0.31146818 0.41708115 4.5476017 -1.1654453 -1.7385321 2.0938673 0.8374404 -0.41224733 2.354007 -1.2973186 4.3037987 0.05678603 -2.1998656 -0.5435508 1.7849333 2.902675 5.093488 -2.0166104 -0.8255668 3.1684096 -0.6033103 -0.005076751 1.0387067 -0.44384468 -1.138022 -1.7351269 1.2539359 -0.116116636 2.5660431 0.53747654 2.1562877 0.8667243 -2.6366763 1.0832261 -1.9145534 -1.6005011 1.2253472 -4.104289 2.516154 1.0684962 -3.9045587 1.5212635 1.6810606 2.6375427 0.66829324 -0.90082955 0.2594511 -0.7436755 4.7749143 3.1005201 -1.9626365 -5.520687 3.1224077 3.0732493 -2.1753197 0.81368494 1.3190265 1.2667644 -1.7905581 1.212521 2.0686545 2.4328384 4.0029006 5.552145 0.5343083 -0.16681543 -2.8164537 -0.49491462 0.87372416 1.5086281 0.5703465 -0.32290393 -3.5840468 -2.2627263 2.2265613 3.3445625 0.27476728 0.90455943 1.1934246 0.66743726 1.796478 3.2821789 -2.1867409 -0.21004547 -1.1801506 0.068303764 1.694166 0.30981445 -2.0607302 -1.0355933 -0.5205977 -0.21825266 -0.9013889 1.4056851 -3.0213583 0.5714503 -3.4479566 -1.986583 -0.73260623 0.6894412 -1.2767692 3.2080314 -1.3961946 4.169759 -2.0544887 -0.51053494 2.4062085 -0.46182922 2.8286927 -0.08611144 -1.0653805 0.6768661 1.9723779 -0.2335453 -1.2870888 -1.1535661 -0.074781 -0.8855695 1.6649158 0.46131393 -3.7753701 0.9545782 1.9888791 2.0017748 1.72925 2.1073682 -2.6984005 -0.38299876 1.7878748 -3.779292 1.6198318 -1.0608819 1.8127989 -1.9665524 1.5488915 0.25261983 0.9972635 0.058003247 1.7937458 1.525286 3.7201164 0.5161333 -0.56385684 -0.8891989 1.520524 4.0777206 4.86864 -0.956835 0.9408759 -0.120047614 -0.15325 -2.3457232 -3.0103443 -1.0371792 -2.779615 0.5743391 5.370286 -1.5291963 0.8576109 0.7059856 3.7975183 0.8718928 6.8357496 -0.05506444 2.6367981 -2.6766105 -0.8403758 -2.9687674 -1.4919975 0.6718405 4.0264115 1.3795732	Methionine sulfone zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of methionine sulfone; major miscrospecies at pH 7.3. It is a tautomer of a L-methionine sulfone.
64142	4.165135 8.49762 -2.5659852 -8.459172 -2.318174 -12.376206 -10.489684 5.7111125 -7.0051184 5.9935226 12.675035 -8.989133 -0.75989974 10.465701 4.510159 -2.936427 11.261436 0.6122389 -15.800548 10.501779 -12.154647 -4.523941 -6.23464 -12.7379265 -5.4831696 -1.5466084 4.0285106 17.28588 -6.850705 -7.9156437 0.5917882 -0.49993864 1.959228 14.985816 7.5720477 8.439237 4.439676 5.273653 -2.720694 1.7782325 -6.8017664 1.5653757 8.968534 -0.38140565 -7.237878 -2.4677336 13.154462 -5.2644863 -3.069086 10.5487585 12.450733 1.0773706 7.154347 3.843373 1.1891146 4.6510143 -0.43973005 -0.6072885 -7.6113796 -2.5139532 4.48159 -8.156052 4.043477 12.149357 -6.9271193 1.3866503 1.3929505 3.8358471 -1.371196 2.798579 -0.21277079 6.818309 -7.695964 1.7525675 -3.316965 -3.223017 -9.932768 10.140516 10.357795 12.274526 -5.6873455 -4.269203 1.8956456 11.40188 1.5224702 -10.516366 3.7146528 -2.1897397 18.271358 -4.732617 -1.6089141 -6.876626 -2.8587132 8.231922 -1.5131296 7.863921 0.20565219 -0.21291855 -7.053258 3.0672834 -1.4865785 -4.7577505 -9.9751005 -2.8881862 7.0233345 -0.051757768 -9.217856 -3.7642071 -1.8285178 9.599649 -10.132135 -8.370776 -4.8409905 -2.9411395 7.7470813 -9.667121 2.49719 6.6193423 4.7585783 13.0480385 2.1905818 1.5116988 -7.50484 -3.9530663 11.499055 -13.470515 16.75588 8.2517605 -1.1285098 8.30626 10.692042 2.2446945 -16.722788 11.129388 11.028104 1.3280346 0.4085482 -1.8891207 9.074221 9.485989 -6.01046 -4.8080792 1.7009577 7.8729873 16.856638 -13.318884 -7.4568043 13.031114 -10.900615 3.1409025 8.640637 -5.893613 -12.9823 4.0918984 -1.0620152 -2.2983992 4.72208 2.9955287 6.9136205 -10.76657 -10.371332 -2.1665344 -14.025597 -6.537894 -0.92407703 -7.4952846 21.74697 10.84118 -7.7179356 -6.550066 -2.6844654 2.0634794 9.653554 -1.216598 1.644052 -5.5073967 11.149306 12.85571 -12.5636425 -3.0208747 10.65909 1.0751505 -8.039423 4.850353 6.801532 1.2340231 -5.0870996 1.9591422 -0.46866295 5.9621663 13.814716 2.7833993 3.2205997 -7.244637 -5.087571 0.026056021 3.0572083 -2.688912 2.2022295 1.1722465 2.218953 -11.31291 5.4110265 8.39867 -0.22373873 4.338706 1.6497562 0.321779 7.749734 8.419679 2.8202925 5.169938 -0.41973594 3.7175465 7.258934 7.030219 -5.1068234 -1.0323055 -2.417911 -1.697891 5.3833656 -8.77111 -9.240464 -3.7196722 -12.305511 -3.6483257 2.9355419 -1.6448793 -2.294914 2.5973628 0.9680534 9.224835 -0.070988595 -0.17763391 1.4890419 4.637664 0.9441045 3.3114119 -1.1997867 -3.9760993 1.7872355 -5.8607607 -4.413345 -1.783978 -2.631219 -1.6727812 7.156244 -0.5474269 -10.85786 2.9122114 8.142435 11.895774 10.099508 1.3442347 -8.044926 1.3646116 8.049501 -10.471063 0.56722385 -5.381468 -1.2808521 -1.4303014 -8.5145035 -0.056547374 -8.035998 -4.5206375 1.3484067 2.3710732 9.895643 7.0441394 2.1673877 -5.121856 2.2066934 12.667782 19.132675 -8.892006 -1.0563335 1.230498 -2.8488042 -4.646331 -14.897197 -8.856243 -8.998395 8.781288 10.274771 -6.952385 0.78377944 -3.7810812 12.229297 1.9800922 11.528847 -0.7094073 17.200481 -8.581085 -0.8383486 -15.19597 0.6317955 3.0806653 4.197645 6.238071	Nelfinavir mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of nelfinavir and methanesulfonic acid. It is used for treatment of HIV and also exhibits some anticancer properties. It has a role as a HIV protease inhibitor and an antineoplastic agent. It contains a nelfinavir(1+).
101416498	-1.7799945 9.011855 -3.108561 -6.3720155 -10.792957 -17.553852 -7.4023185 -0.14343265 11.164398 8.833228 10.162938 -3.5208805 -1.5432918 11.941337 4.794999 -3.87272 14.885572 -3.049879 -27.17245 5.7871423 0.5922266 -21.028774 -12.048425 -1.0150931 -11.429276 -5.6119733 1.4271209 20.193594 1.7325637 -13.039704 5.761993 -7.4074025 -2.121631 9.576522 16.961424 -0.622632 -0.53841794 12.959051 1.282786 -4.572348 -6.420152 16.250154 8.067075 -13.707472 -4.085718 -12.985523 0.3168754 2.990407 1.1345588 14.650402 15.795498 -8.908602 10.958478 4.634134 10.105183 5.8988876 -10.264979 5.165382 -7.4070315 -0.69896334 7.395839 -6.2184753 -2.7563396 21.126823 -12.153809 4.0057755 13.207503 3.857085 7.265179 -1.0436606 -7.0397058 5.7713537 -16.675203 3.038874 1.4944441 -1.322916 -21.936031 18.47174 6.906272 14.547629 -10.17455 -2.1049764 0.9343991 12.343037 1.6501231 -9.690915 7.7527156 -5.7780843 21.336496 -6.1965723 -3.6528287 -0.94979167 -5.26264 4.3411164 -8.580516 1.8100852 10.7399025 7.321865 -1.4020519 -9.548612 6.143353 -13.636372 -15.421543 -4.1124477 8.327323 6.638372 -2.6699042 -17.50729 -3.1542346 10.59662 -7.3345313 0.70983064 -3.0090935 -6.8606997 20.259367 -9.6447115 0.26499787 7.819482 11.087441 13.233972 1.7941613 2.1921856 -3.873696 -2.9719446 12.642411 -26.07789 22.961283 12.023941 -3.0565758 16.383945 5.5102706 6.115337 -21.508703 16.894083 27.701979 9.377949 2.5869887 -0.83744895 21.557331 20.9064 -4.8461714 -3.1471052 -6.752798 4.0706673 14.7445345 -21.724567 -7.4719205 9.815689 -16.658768 -4.461072 1.9070985 2.6323798 -23.251253 6.7795386 6.0678687 -1.4906641 16.111624 7.66113 18.039148 -14.898734 -18.980318 4.680957 -6.70421 -8.736853 -3.3373125 -3.5030901 31.113113 15.668275 -24.921871 -3.1005185 9.194364 18.33077 7.586069 8.438223 -9.540974 -8.491356 9.823491 18.798544 -6.9281583 -1.7067809 -4.9821525 -0.29422817 -20.974237 -0.88790447 1.2235355 -3.4873023 -12.35725 8.250997 2.4537058 0.11482859 13.966358 8.160887 4.5074 0.84780574 9.079448 -4.6474605 16.837578 -0.5763523 1.5285664 7.583697 -1.1288811 -5.470085 3.736717 19.593695 2.935699 4.534339 8.982884 3.1815844 10.389811 10.659074 2.210806 -3.4999506 -1.7434976 -12.8640785 1.9886556 9.78824 -0.74994963 0.97079355 5.180812 6.136361 2.8747227 -7.412745 -10.831839 5.9586587 -7.6128097 -6.0493374 -2.6426196 6.2112956 6.398449 5.544662 6.861929 8.5732565 2.6741462 -2.8442738 -1.3313847 6.611241 4.417342 -0.97104204 -13.16734 -10.068378 -3.4019897 1.9750015 -11.107362 1.6868427 1.3124086 -7.7522683 2.9731517 2.441164 -8.976642 -10.048459 8.114389 4.937996 -5.81426 3.3109608 -1.6329763 7.324489 1.413477 -9.482328 1.4123497 3.3735697 -7.9258385 -4.8638506 -2.6430714 -1.9180906 -8.441986 -2.0030677 -3.9634318 3.757609 8.139021 -2.4607868 1.9609846 -9.546215 2.5204139 17.183777 14.866074 -1.7878132 -2.6836982 0.937581 -1.5631061 0.6428174 -20.298063 -5.576609 -4.878584 11.802876 5.6265144 -10.127036 -4.581729 -6.1094074 14.122898 5.253888 11.884264 -3.9528775 24.359047 -0.7495034 -2.0905542 -25.244713 1.6284045 -6.0732446 5.7823715 13.148266	Tripfordine C is a sesquiterpene alkaloid with formula C36H45NO17, that is isolated from the root bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
441118	-2.4445934 5.8490896 -3.3782456 -2.2595909 1.3994504 -5.46084 -8.116683 -0.10978287 -4.0757403 -0.5699543 9.1786175 -4.958173 1.07048 5.418894 2.5944016 3.2563386 3.3955543 1.4944949 -14.16262 4.915287 -7.704899 -4.717745 3.1055903 -5.7022085 -0.5862979 -0.09824289 -2.640758 9.757485 0.66671443 -3.044719 -3.5665548 -3.7361996 8.306305 6.548065 0.004734531 7.38975 4.5085 0.60522646 1.0101414 0.5654119 -4.6897626 -3.3479872 1.8462478 -7.5891614 -1.4082376 -2.6742442 9.355996 -8.59886 -2.281739 2.1132343 6.0912814 2.9111958 7.153843 2.0035334 1.3057417 6.212721 -6.6630526 -3.3510215 -6.303148 -1.3391749 -1.0156401 -0.050610892 2.0576744 4.788913 -0.42607558 1.7023901 1.8195785 3.0286062 -1.8905777 4.507049 2.0907972 6.2755675 0.20240456 0.10821072 -2.6987653 -0.64422625 -0.30969083 5.4823017 9.795954 6.994514 3.0044296 -4.080982 1.2825468 -2.3565052 -2.0905032 -3.4377007 1.4028642 1.5280426 9.681332 0.71850455 -0.550256 -8.474795 0.13952807 3.2915478 -0.70753396 5.729741 -2.4698105 2.4432228 -7.3727574 0.67547315 4.632569 -2.77334 -7.648129 -4.17065 3.1500492 0.74173164 -1.7047473 0.9768526 1.5289387 2.9753137 -3.8839242 -8.39716 -3.486757 -4.1148834 3.319856 -2.2248235 2.4576118 0.8853362 -1.8790865 3.3540444 1.9296832 -6.025219 -7.322144 -2.8191853 5.1775723 -3.6750631 4.692543 4.252123 -0.85539854 1.9187126 3.209517 -2.3455358 -10.590502 5.345523 7.3648934 4.53611 -1.3416929 -4.2101817 3.0398402 0.6725181 0.031834368 -0.87554777 1.6978939 2.2616434 7.817361 -9.779977 -3.2514186 4.6960163 -7.3771534 -0.2585892 6.7247386 -4.6665974 -10.298235 1.9146342 0.76975304 1.3955278 7.1839724 -0.63394207 -5.50992 -4.5093203 2.1913943 -0.8531669 -6.1266766 -3.0526345 2.0568156 -5.1588917 15.31622 5.1680307 -3.7253582 -4.664625 -3.1696186 -0.15207136 7.475283 -4.517426 4.6385374 -5.7556705 5.280684 -5.758517 -5.223053 1.5603194 6.02544 -0.10779425 -5.2842817 -3.687687 6.0201535 1.1217655 -8.508532 3.8670254 -1.1399074 -1.5093913 9.576724 1.0965066 -0.21039326 -3.1692185 -5.881554 -0.83203655 4.7217565 -5.7586646 -2.5453384 -2.2402897 3.1737118 -10.121104 5.3897543 1.6577884 3.2916248 0.40690133 -2.141785 -2.4209626 6.31635 0.082118735 -4.5875278 8.939383 3.566073 1.8543365 5.253396 0.6876849 -3.8405223 3.211517 -1.8809098 -0.6212567 6.2761946 -11.249191 -4.91993 -2.274129 -5.175029 -0.912518 5.4745007 -9.650084 4.0529165 -3.635251 6.5915995 9.415678 4.0348334 0.5082556 -2.0952952 1.3418201 -0.9357208 0.8940835 -1.6548641 2.416581 0.17610762 -6.8417664 -1.5662277 3.6464298 -2.028576 -1.7255862 4.546914 1.2517022 -6.446699 1.210241 0.5543742 7.268231 5.6714525 -1.0631517 -6.5303106 -3.4042866 3.8192427 -1.6788145 2.2728233 -3.5754077 -0.53049177 0.30946708 -2.573356 3.4246368 -5.758731 -2.888482 -0.24049155 1.3019475 2.6270788 3.8306932 3.7145247 -3.8926165 0.72839564 7.987572 13.131146 -7.047191 3.6228237 7.261896 -3.162081 -0.31342977 -10.61341 -8.6089735 -7.865882 6.653458 2.6711805 -0.24301966 2.6936378 -2.61249 2.8075044 -1.445803 2.075498 4.694909 3.6530898 -6.7118845 4.9341846 -0.5990535 2.1838024 7.1177964 2.3868349 0.024464197	2,3-dihydroxy-DDT is a chlorocatechol and a member of monochlorobenzenes. It has a role as a mouse metabolite. It derives from a DDT.
20151193	0.22812432 1.7335967 -0.40684727 -2.2595966 -1.6117558 -4.4258323 -0.37085018 1.8671184 -1.4440601 2.3371716 1.7256904 -2.0471065 1.0922842 -4.558521 -1.5670068 -2.8809943 0.16309306 -0.9943387 -2.822851 1.7727772 -1.9090388 -2.9371486 -1.5266836 -3.243284 -0.82223725 0.2999789 2.7744548 1.9718288 -2.158859 -3.1280327 -1.7498562 -2.456098 0.76824874 3.0232725 0.8464596 1.8076143 -0.70500976 1.6961706 1.8367325 4.9509444 -2.0559316 1.2867998 -0.4145896 -0.05505352 -2.5843432 -0.29035485 -0.19388197 -0.01604402 -2.6643693 1.1096284 3.5726686 0.6912266 1.1921161 2.4093032 2.4139287 0.7868473 0.5883722 -0.9040764 -0.82788014 -0.80075276 1.281959 -0.39604098 0.81264585 -0.17565082 -2.988515 2.8692665 2.5991817 1.3955988 0.58845764 1.1292856 2.3560438 3.018918 -5.0143332 -1.0533168 -2.5561304 -1.3236613 -3.1477022 -1.5754285 0.80634564 3.057272 -2.5242898 -3.500317 -2.4116085 2.1451275 2.4133704 -2.1022923 -1.5006624 1.8598566 0.25137603 1.1825659 -1.4789025 1.0729058 -1.3415799 4.0511703 -2.2422073 0.021284863 2.021976 -2.0260935 -2.2513604 -0.59651434 2.81516 -0.599855 -2.3667712 -1.7472314 -0.30747768 -1.943635 -0.8957743 -1.9477234 -0.5071913 2.3539734 -0.31360185 -1.1956666 -2.5726957 1.0404485 1.5317366 -0.16496065 2.3477716 1.146608 0.23119694 1.4960909 0.48784745 -2.2750812 -0.9228468 -1.1294078 0.028681591 -1.270791 4.6570206 2.6411252 0.40847582 1.292795 3.1535132 -0.045846038 -3.3481665 3.7306173 1.6250612 -0.3729959 -0.5785445 -0.2892203 4.807315 1.0850217 0.7495627 -1.8389322 -0.6737939 2.2872744 3.3268566 -3.4816725 -0.8100703 2.7856495 -0.9818948 0.14496204 0.17562155 0.14527273 -1.0834205 -0.62556624 1.4467511 -0.22450694 3.2787867 0.5087864 1.5659835 -1.0546305 -4.5547814 -0.3830335 -0.7189726 -1.6180518 0.8553118 -3.7691355 4.3526998 2.4880087 -3.4290228 -1.0870128 -1.5144544 1.078624 2.2904563 0.3561901 0.9430163 -1.6485677 2.5342329 3.3683429 -0.1728825 -3.2862592 2.2737741 -0.7476599 -1.8823041 0.9536957 0.27675596 -0.27197897 -3.06869 0.51359034 1.1574045 1.0274551 4.180186 1.8287444 1.5591198 -0.68066037 -3.1950994 0.74543774 2.896485 1.013174 0.89527625 -0.90024614 -4.1926165 -1.870837 0.6475445 3.4117746 -1.4660363 -1.1843613 2.2878299 1.6291885 2.2519064 2.4596465 0.43185776 0.19617195 0.64473224 -0.46877605 3.2591856 0.8189961 -3.1428866 -1.2826662 1.4581976 1.3908436 1.0433288 1.3736541 -3.076697 1.3147296 -3.586508 1.1116 0.4111043 0.09394207 -2.9430315 1.5266631 -0.43258584 1.7652227 -3.4579208 -0.7712586 0.92211986 1.8676451 1.6478323 -1.9671451 -0.4530886 -0.3238127 2.6006284 1.2471225 -0.7039213 -0.99796295 -0.4077705 -2.8987875 0.6954396 0.89254 -1.1178179 0.45642647 3.1164937 0.78733206 -0.86490965 1.6034422 -1.6596507 1.8607922 1.8768021 -1.526642 1.7775795 -1.4193829 0.52882373 -3.1342711 -0.1825958 -1.4203258 -0.104890995 0.4626165 0.5136471 2.9669857 2.1000535 -1.679836 -1.450772 0.91332066 3.1956623 2.6339135 0.6822393 -1.9353238 0.29283777 0.22100261 -1.2787638 0.5588183 -2.3599079 -0.13838845 -0.05054444 -1.3524228 0.98680794 -1.0440147 0.90553224 0.5452955 0.15784651 -1.5778443 5.0046473 -1.4423214 0.61581814 -1.2625688 -0.17785732 -2.5042481 0.8970937 0.7707594 2.1761935 1.74583	Oxalurate is the conjugate base of oxaluric acid; major species at pH 7.3. It is a conjugate base of an oxaluric acid.
6207	-1.7921364 2.8281412 -1.1659511 -4.131795 0.2411561 -4.525159 0.8833101 4.553166 -4.367667 4.3437796 0.89944947 -6.1622066 -1.0870476 -3.629669 -0.36111194 -4.9813056 3.26145 -0.39284477 -9.726516 4.7929983 -4.2611876 -5.1717443 -2.7470403 -12.6322365 -1.6638889 6.7901864 1.1209198 8.6301155 -3.3903055 -9.092888 -2.5810866 -0.05184847 -0.9492595 8.617465 3.282763 5.6900973 -2.859276 17.773922 -0.36805493 6.054903 -7.1709957 -1.9788791 -3.4215496 -4.382798 -7.004579 3.993329 1.1001636 -2.1958053 -2.459803 6.29142 5.33218 -1.3812408 2.7488506 5.5752525 4.415167 -1.3764821 2.9401505 -1.1691043 -0.35206833 -4.221404 -1.528261 -5.4438887 4.4940352 8.903227 -1.6984662 1.7059257 3.5210853 -2.487775 2.6301947 1.5349541 3.5719645 1.8114251 -6.4445267 5.0182023 -4.4651937 -0.994831 -2.0591905 3.6344578 5.3142133 2.77954 -4.8846984 -5.472594 -3.3580523 1.7352315 3.7081687 -3.812109 0.08303177 9.96329 9.21818 -0.96283406 -2.0345438 3.933282 0.67279935 2.316526 -3.0306337 0.10317807 0.4171791 -6.0408745 4.815063 2.8970795 3.268181 -2.196864 -5.5132117 -4.829154 -6.8741803 1.5436903 -0.42218578 -1.4940507 -0.7104863 10.252846 -7.7442207 2.6636057 -10.716055 -2.0670123 2.2279184 -1.3028768 -0.18851578 6.905903 -2.6912584 9.781502 6.448101 1.4301348 -6.8128834 -3.1968737 2.174475 -13.129451 11.210696 7.625601 -3.129913 6.650237 11.343096 -6.264848 -8.017534 8.5260315 9.542499 3.989663 -0.39688212 0.6871828 17.703157 1.8281921 -8.515214 1.3224976 -0.6281313 3.0198412 8.346395 -13.205644 -3.1570807 8.709399 -5.216821 3.4487803 4.5627112 -1.7473571 -5.8547754 1.2935053 -4.166095 3.3985643 10.691374 6.8357463 11.937875 -1.6329849 -12.696968 -0.91501653 -7.161524 -4.2295303 4.4385223 -4.573471 11.811065 8.392199 -5.7875714 7.204888 5.977755 2.589121 6.6251445 0.925901 0.114962265 -3.1041133 16.064674 7.8976083 -12.073601 -6.1896434 3.6001787 -3.3293347 -10.239734 1.1879181 5.321202 4.6612 -5.515459 5.8511047 1.0702505 2.970615 8.445865 7.0558724 0.36755598 1.9571209 -1.5588411 0.5185589 4.6391525 5.1241565 2.5335653 0.23094684 -9.217189 -1.7619989 0.60697126 6.1680384 1.5292785 -5.521711 2.9374287 3.180484 -2.8732643 5.565964 -2.593711 3.2462595 4.1333437 -6.9211097 7.6223745 -1.042442 -7.842783 0.30116937 7.2293468 0.8898877 -2.1439302 5.184484 -6.317322 7.585025 -11.882587 -1.9039216 0.19147587 5.5521197 -1.0928489 -0.97854865 4.0236516 3.2421792 -7.65074 -4.6350026 1.0865763 5.8423653 5.774993 0.5780983 -5.9762735 1.320063 4.8336167 2.583802 -2.3793755 0.1540223 2.1970081 -6.8556056 3.40829 -0.15228169 -5.6372213 1.4786594 9.046639 -1.1045969 2.1226168 1.7831807 -2.9056177 -3.078554 6.755502 -6.7603016 0.18347177 -4.491191 4.6369696 -7.67746 3.0771174 -2.083364 5.3641653 3.222362 4.3723707 -3.3786168 2.7842176 -3.9614005 -4.143782 2.4091902 10.256834 3.898748 10.150016 5.78485 -8.326674 -6.6152062 -1.6987245 -2.7498326 -6.4046984 -2.3176498 1.2297703 -5.970029 4.4672003 -0.73244375 5.8543463 -1.8230541 4.732447 -0.761476 5.739213 -2.516078 7.2534523 -2.0400553 4.566059 -9.465736 2.3901389 2.865625 10.678034 5.786454	Ethylene glycol bis(2-aminoethyl)tetraacetic acid is a diether that is ethylene glycol in which the hydrogens of the hydroxy groups have been replaced by 2-[bis(carboxymethyl)amino]ethyl group respectively. It has a role as a chelator. It is a tetracarboxylic acid, a tertiary amino compound and a diether.
6030	-0.4329567 8.198854 -0.6565437 1.3504837 1.5568384 -12.218231 0.108731344 5.060613 7.0441184 1.6055106 2.7373328 -6.1666064 -2.942262 9.492815 0.91241986 -2.055505 3.0619593 -0.6426358 -15.468794 7.80823 -5.671135 -7.33968 -7.933815 -3.1692533 -5.7010446 -0.059849456 -0.8910721 4.6144323 -1.1376027 -5.430572 -0.5906065 -0.10012301 3.7188976 4.4009123 9.116275 2.03636 1.4863858 4.5723724 -0.18131621 -1.9979357 -4.0615616 3.8204787 -1.0004432 -2.304088 -5.8636465 0.23151624 2.4726057 1.738305 -0.17987245 4.747108 7.405631 -1.362882 3.3226118 3.464058 5.774459 -2.7251332 -2.5600393 -1.9315678 -4.504931 -2.0550191 1.1207758 -2.3698773 3.1194043 4.5645294 -3.8476443 1.61553 0.68426645 3.3840456 2.2401695 -1.8887644 1.607797 3.3515913 -5.6794443 3.1339068 -0.29689378 -1.2656683 -7.973372 7.038801 1.3051225 3.3085787 -1.9837493 -6.30771 0.3240646 1.9697833 -1.4639463 -1.1920522 7.2243657 2.9710803 5.1112623 -4.5874667 -1.8329687 -2.2763772 2.3222227 1.302691 -2.5667346 -0.4916127 5.4747033 -0.7050469 0.32582363 -1.4028329 1.8765491 1.9192863 -9.361118 -1.2238468 4.4680886 -0.5521739 3.024826 -0.7413124 1.4338859 6.0172124 -5.008453 -2.1783636 -0.6874318 -1.4487834 8.387414 -3.1638403 -0.14988297 -0.62354475 6.288428 5.1276793 6.436539 -0.52264357 -12.059448 -2.4012992 5.083053 -8.323277 11.028714 5.9679947 -1.8535001 7.4790945 3.198484 2.3951037 -8.35173 8.070945 15.082353 1.71868 6.254506 0.021596886 8.579035 9.397519 0.47249997 -1.4267551 2.759482 4.3182316 13.865166 -3.289662 -3.2102206 10.845688 -7.4298944 1.3576949 8.230698 0.94603866 -12.570835 -0.28965387 -1.2402217 3.6857066 10.547964 5.6220293 8.534493 -5.184631 -6.2127404 0.24340998 -10.410097 -2.3276396 2.8316448 -5.7321424 16.91233 3.510829 -6.3427105 -2.3123178 3.843031 3.5028403 7.065888 -3.8163 0.17017144 -1.5984671 8.41189 3.0995383 2.2707171 3.722492 -2.554972 -0.21813473 -4.8751063 -1.2012538 4.796578 -3.3697014 0.47392786 -3.3147519 0.6637002 -4.0146217 7.280626 2.4983892 2.6563704 -0.14555615 -2.1772926 5.4221597 2.5847473 -2.0994685 -3.5091798 -0.5937011 -2.3720315 -4.826601 4.6240435 6.253181 4.5103035 3.2187335 0.90055585 -3.0755522 3.5674217 5.38551 3.3508315 1.0808 -2.5733128 1.9275501 -0.15223116 3.9805088 -0.7588231 3.5632122 2.9801278 -3.6078055 -2.9769664 -7.456256 -2.8222868 2.2355998 -3.9645162 -6.2200933 -4.185023 -1.5132918 1.4717358 -3.2933805 0.77218384 3.8054872 0.6986659 2.927733 -4.4095325 -1.8732817 6.266819 -0.2777695 -3.7458858 -3.043456 0.64509887 -4.552199 -4.394179 -0.8749102 4.712522 -0.8986148 1.5461268 -3.4155045 -1.1084517 -1.2295116 5.23873 3.7809536 -0.16002613 1.8100141 0.8267591 5.617589 -0.28056702 -9.443132 -3.8108156 0.75874734 -3.4238179 -2.318531 -1.9605957 1.6222292 -0.82605994 -2.8839996 3.0839994 0.31627455 1.604033 -0.93319607 1.968114 1.6445332 2.3576934 -1.4312093 9.018985 6.541582 1.328211 -5.0877886 0.62362856 1.6652596 0.5197045 -5.455203 -3.5187063 0.79658616 4.2191052 -6.571949 -1.9867071 -3.947467 5.645523 0.6435586 0.85429287 -3.832849 9.913522 -3.1559975 1.3355594 -5.236646 -2.7020888 -0.7923734 2.9023728 3.8952224	Uridine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-monophosphate. It is a conjugate acid of a uridine 5'-monophosphate(2-).
11966193	5.8120856 21.584162 4.0335283 -6.73379 7.617823 -25.579525 -2.7843235 15.570259 4.716931 13.260376 14.971449 -15.918608 -1.8239363 8.5548115 5.5091734 -8.104565 7.116079 -1.0267226 -34.69597 15.001046 -20.96441 -19.039171 -18.315624 -17.515293 -16.559874 6.901352 4.624608 18.354158 -7.819431 -14.9783325 0.37730503 -0.8082486 2.5622718 16.955658 19.841064 8.766127 3.4525468 20.15148 -0.3766147 4.0846443 -13.281183 0.78073287 -5.4051013 -8.050017 -20.742508 -0.08085963 7.0321555 1.0190327 -1.6768076 12.068273 20.597105 0.5564594 12.414507 11.355949 18.650934 -5.6906147 3.9556804 -0.326977 -8.335728 -14.068286 4.5901065 -14.56793 13.399444 18.61255 -4.5022597 -0.80294937 6.3191724 1.0491233 5.266512 4.5422096 0.62467927 7.9674196 -22.031183 10.347253 -1.2154092 3.3898396 -17.840708 10.4517565 5.8362746 6.963195 -9.9432955 -9.561677 -0.52406436 10.1949835 2.649158 -4.1471167 13.605505 7.0527024 18.429735 -10.466162 -4.338684 -1.3565596 7.248587 3.7631073 -5.586152 0.30191258 14.025909 -2.8148077 6.56251 3.4600961 11.166449 9.575972 -12.87076 -2.958293 -1.3237773 -2.0080278 0.6171943 1.3990989 6.654421 23.157932 -18.818897 -4.5900116 -13.386575 -2.8761134 14.0078945 -3.4050636 -3.2022593 3.4927523 13.991063 14.12324 18.044926 -0.24617746 -26.538973 -0.8993878 10.945808 -22.105444 29.722136 16.883856 -5.0004725 20.97273 15.007873 0.912755 -19.208187 20.464302 27.942402 -0.7957601 7.3436956 1.0114133 29.499853 16.000278 -3.0875223 -5.919396 3.9443915 17.482508 29.16042 -24.661009 -7.0516753 26.908493 -24.605322 5.0708723 16.518614 0.21060947 -25.351536 5.1876 -8.216033 6.227598 21.540981 22.434765 25.714893 -12.252978 -15.565166 1.1370022 -22.960348 -10.949121 9.456387 -11.345255 32.33649 12.059781 -16.26052 -1.2683952 7.1282053 14.12365 12.760288 -6.243935 0.77956784 -5.9354095 26.788069 10.956296 -4.1200604 -6.934756 1.7570865 -2.8498514 -8.1050625 -1.3060216 16.912369 2.4919145 -2.5595703 -4.0351486 4.3588347 -0.23006281 16.150225 13.906893 2.9186163 -4.812948 -4.655264 8.106416 3.2570226 -2.6666307 -2.2750566 -2.047056 -8.394763 -10.755182 12.793015 16.568096 3.585854 2.5547009 2.3304412 -3.842648 12.375073 14.050883 4.8243556 4.53866 0.9163946 2.7933087 0.55341566 12.54235 -7.06455 7.967399 13.682304 -2.686183 -4.385907 -7.5825953 -7.8973927 9.553401 -19.597273 -9.974525 -7.252619 2.87042 0.4679607 -0.8374423 0.111430794 12.998465 -7.6026115 -6.440649 0.3102945 1.7172852 19.405724 -3.6967273 -4.8198366 -5.654023 5.9791284 0.29724964 -0.41152683 -5.674802 14.107308 -1.8486791 0.8629533 -9.514112 -4.946769 -0.7790321 15.638921 8.692484 4.9184046 1.8454559 -2.8970497 7.5136423 5.925558 -21.20193 -6.165816 -2.4174838 -2.6242068 -10.418356 -4.5407863 -3.5146859 7.627553 -3.076387 9.1427355 1.6549364 10.539673 -7.1153965 0.18692204 4.9467382 12.070691 -2.3399134 23.38352 7.1485057 -4.356095 -14.146068 1.1177655 1.6657392 0.39460343 -6.2403903 -7.6780643 1.3104292 14.256041 -9.705548 0.23351471 -6.744909 9.954843 -5.5146546 15.236398 -4.123414 16.850382 -7.4160156 2.3516233 -20.637054 -2.2758665 8.459366 7.273882 8.543812	(R)-3-hydroxyoctanoyl-CoA is an (R)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctanoic acid. It is a hydroxy fatty acyl-CoA and a (R)-3-hydroxyacyl-CoA. It derives from an octanoyl-CoA and a (R)-3-hydroxyoctanoic acid. It is a conjugate acid of a (R)-3-hydroxyoctanoyl-CoA(4-).
440390	-0.8468381 4.3333697 1.1141435 -2.5317595 -4.2471805 -6.4814963 -1.072608 1.5043483 -1.228271 1.3973646 2.2892509 -4.171289 -0.16137297 -1.5023468 -1.1895541 -0.9782845 0.13897021 -1.1050801 -7.306964 3.3695784 -3.514148 -4.7804003 -1.3514578 -4.620949 -2.477676 0.8761814 2.1895366 2.6310983 -1.9986466 -4.8026857 -0.7392409 -3.2109046 -0.11215684 3.8076732 2.766697 3.7896597 -1.0287615 3.3202584 -0.06003429 4.6209097 -2.8068864 0.89344394 -0.59753674 -1.0305164 -3.5514638 1.2883561 0.25348604 2.070735 -2.7601273 3.7952516 4.2753754 1.1105641 0.9618065 2.251616 3.0964537 1.0716773 1.4330201 1.1131189 -0.23170018 -1.443631 -0.37027484 -3.1763437 2.6788714 3.5940428 -3.7211692 1.99786 3.6092672 0.9198344 0.05711882 1.5413171 1.8202089 4.7857766 -3.4093323 -0.02371011 -2.537769 -1.5002518 -3.6448236 0.45061502 0.99957997 3.2367575 -3.5417175 -3.6455538 -0.4041437 2.459833 2.8233438 -3.6858625 0.63820076 2.643304 3.8411682 0.6832617 -0.22723079 -2.0197732 -0.48015913 3.303985 0.4099973 2.9525006 1.6853523 -1.0210986 -3.2758503 -0.82027274 2.9481177 -0.40187627 -3.6667724 -4.058227 0.2656755 -2.5039387 -3.6075096 2.6844966 -0.77606964 1.5281748 -0.44843623 -2.6514957 -2.9471612 -0.52157605 1.9715208 -0.90924466 -0.8353412 3.2619963 1.6666416 2.6995986 0.27700752 0.91764516 -3.9045208 -1.423807 -0.15070502 -1.6502678 4.6229744 5.7194343 -1.796448 1.0454522 3.028212 1.5702393 -4.9444065 3.1164863 5.2370877 -0.37880725 -0.74275386 -0.30908036 8.409079 0.6697335 -2.0271933 -0.2817134 -0.42434576 3.7012253 6.5045133 -6.4585385 -1.9192137 2.8711922 -0.52207565 1.3805178 0.8566045 -0.1934287 -4.8843317 0.689993 1.9336029 1.2942069 5.446066 2.691564 4.0585423 -1.5811903 -5.2480097 0.6272656 -0.55385303 -2.172199 0.34825385 -2.519719 7.6356316 1.4185808 -2.908377 1.6369016 -0.47175336 3.6481473 2.605625 -0.66347486 -1.2741295 0.34223446 6.7016764 6.0857735 -2.6657507 -5.0405006 0.34281674 -2.0993013 -5.633724 2.414043 1.7672849 0.40855834 -1.9712608 0.78688264 1.9811994 1.3290942 3.6939657 4.094745 2.2177012 -1.5558226 0.14183724 1.6944039 4.029131 1.8311965 0.14527538 -1.1903163 -2.177328 0.5172139 2.214249 3.261317 1.0534506 -1.3019551 0.7082575 0.7366348 2.5114045 2.6728907 3.2326353 -0.136047 0.31068847 0.15316111 2.40975 1.646115 -3.8092432 -0.3358757 4.3037367 -0.5596742 -0.28687763 1.9520588 -1.4949352 3.3819284 -5.47493 0.36640415 -1.6221808 3.339631 -2.9304657 2.805667 1.6986688 2.5287256 -2.8864026 -0.09030567 1.9500101 -1.0905547 1.4022882 -0.21769306 -3.8230293 -1.6691974 0.2172745 -0.34794688 0.012243682 -0.6976961 3.1608045 -2.0687525 -1.8475409 -0.046429954 -2.6721659 0.53050154 4.3560133 1.3820523 -0.6578125 2.5330656 -0.2764655 -1.1148378 2.0346587 -1.8009229 0.25461277 0.70184374 0.5091943 -4.027169 -0.13172348 -1.1183875 -0.44216794 0.8594922 2.4193997 0.050242577 3.0986521 -3.6946013 0.5615104 0.5638248 -1.0302113 1.5715308 4.528383 2.6415496 -1.8080667 -2.1566749 -0.72247183 0.17818463 -2.106256 1.0616742 1.3267598 -0.23094323 3.5532904 -1.5890559 -0.7445136 1.6068962 2.877664 0.9034224 4.5002766 -2.0822866 4.165136 -4.4152446 -0.6026139 -4.4987454 -0.80358994 -0.41222912 3.887091 2.3163369	2,3-diketogulonic acid is a carbohydrate acid formally derived from gulonic acid by oxidation of the -OH groups at positions 2 and 3 to keto groups. It has a role as an Escherichia coli metabolite. It is a dioxo monocarboxylic acid, a hydroxy monocarboxylic acid, an alpha-diketone and a carbohydrate acid. It is a conjugate acid of a 2,3-diketogulonate.
76963410	-3.273175 12.956937 -2.0691335 -6.604588 6.081638 -13.125784 -18.986021 4.3727717 -7.085136 2.932235 13.032065 -10.119291 1.6457313 9.954738 4.761595 0.20805857 -0.6640452 3.263729 -16.036865 8.038722 -11.2644615 -2.1387105 -2.9131258 -11.655856 -1.8073536 1.467746 -4.559412 12.568161 -3.357371 -8.7299795 -3.5617828 -5.2062674 6.765679 4.9406238 -1.0017589 8.775534 6.4013553 3.0334961 0.47105616 -0.38428676 -7.3300495 -1.6395423 6.660447 -3.4279962 -6.166374 -4.8339686 14.16034 -9.375586 -4.1304755 2.4319477 12.288423 0.24595647 9.315591 3.9366345 -0.5346955 -1.5472263 -3.8248017 -7.408803 -9.545943 0.48333225 -3.334222 -2.4914734 1.325862 6.0613704 -1.0676888 3.6563237 -1.0506506 0.5309946 -2.5398219 5.092895 0.29928082 6.0808992 0.5195275 2.3239458 -5.8471956 0.2051335 -3.9815364 7.5975413 10.522555 9.039785 3.3733006 -4.560016 4.1167817 -1.9806364 -4.6087894 -4.167078 3.9921165 1.5736606 13.554379 -1.2232435 -3.1985328 -11.427017 1.9669255 2.969667 0.09431213 3.607613 -3.4897323 0.084397525 -10.42545 0.3162316 -2.5638037 -0.89375764 -8.288354 -5.817087 2.709176 0.53206646 1.4494631 -5.232021 1.9423561 6.808467 -5.594736 -12.806457 -7.2892747 -4.515787 8.373294 -6.004965 3.9810667 3.5347025 1.8029423 7.187204 4.6023655 -5.4307594 -10.638798 -3.0544508 11.763496 -8.775104 10.311623 9.758867 2.9442863 1.1395104 5.9651947 -1.0945514 -12.304212 7.563092 9.511185 7.346385 -2.8565853 -7.788604 5.1379557 4.594595 2.0000246 2.1412163 2.5790093 3.5813682 15.632858 -14.212827 -2.3188162 9.157903 -11.251362 3.2791617 15.272259 -6.739582 -14.706581 -0.5608574 -0.02800497 1.2677159 7.2939615 1.2529113 0.23262654 -9.939555 -1.5690984 -1.773803 -11.368308 -6.3412104 4.1826606 -8.161617 22.095003 6.5763087 -6.091181 -4.004423 -1.4792218 -4.56026 12.398598 -4.9599996 8.033562 -8.950546 9.675081 -4.21213 -10.13684 -0.10109931 10.577387 -0.30023444 -8.397639 -4.8006687 9.606018 2.9768403 -11.467561 4.788264 -4.3952346 -1.4733578 17.454304 -0.90716493 -2.6306973 -6.4154325 -9.97389 -3.449624 1.8958938 -4.693699 -1.9942938 -4.1961284 2.5621 -16.081657 4.2005706 3.7540352 2.573959 3.0793486 0.95734864 -4.435785 11.532599 4.432347 -4.6290474 11.693821 5.484716 6.3722363 5.3737955 1.9929404 -6.193579 4.735266 -2.7228923 -3.9663177 8.340064 -18.704107 -10.246218 -5.5995903 -11.213601 1.8324643 11.539967 -10.641155 3.2381241 -7.462327 4.732188 15.54995 5.1679163 -0.84414846 -2.694428 0.9528811 -1.5110835 3.663028 0.46332628 3.9049513 2.4012766 -10.207267 -5.8478036 2.7147393 -0.36250433 -4.522944 9.71132 0.30085242 -10.636383 3.117556 4.245953 11.17092 10.511471 -5.8689466 -8.952528 -2.6882477 6.624234 -7.433536 -0.9296206 -9.708612 0.92446876 0.07980603 -7.063666 5.6847696 -8.398373 -4.2445264 -3.2700803 1.9489816 3.2707243 8.74671 3.778533 -3.6995468 4.7619643 13.644779 23.28758 -8.240235 8.099643 5.5594354 -4.343262 -0.31798458 -9.75296 -13.70035 -8.628732 10.566415 6.280521 -0.21858811 6.326536 -5.1143923 3.9329607 -1.803407 6.0901017 8.373678 7.4559383 -9.5907545 9.136971 -2.304353 1.7717091 3.8012068 1.1823786 2.7686539	(R)-fenticonazole nitrate is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-fenticonazole and nitric acid. It contains a (R)-fenticonazole(1+). It is an enantiomer of a (S)-fenticonazole nitrate.
8405	-2.2973723 2.674088 -1.4081585 -1.4302644 1.7446954 -3.878474 -5.336194 2.3236632 -2.8958375 2.0118594 2.445126 -2.4247725 1.3130492 3.1652324 2.8510952 -1.0950993 0.035862654 1.1948655 -4.513944 1.7035382 -3.1806414 0.4080844 1.0199265 -2.6023097 0.6193881 -0.52448916 -1.9502147 3.5990274 -1.6793218 -2.745244 -0.6512999 -0.8896098 2.1016603 0.86496365 -1.2621884 1.6550725 2.732334 0.45293954 0.40387863 0.18827109 -1.9144462 1.7695458 2.087986 -1.2714007 -1.800126 -1.7007995 5.09031 -2.5760736 -1.0504175 0.4878421 3.2073889 0.08113207 2.3541594 0.7820992 -2.335353 -0.6523976 -2.435781 -2.6482823 -3.526793 0.35113782 -0.5834259 -0.18231621 0.2282189 0.58985585 -1.271101 0.77481055 -1.4908786 -0.5537661 -0.6530405 1.0767777 -1.0249586 2.3955548 -0.6388203 0.43961173 -1.3447223 0.84930825 -2.3607905 2.5615203 2.4601984 3.669168 2.3065982 -0.38114023 1.8522055 -1.0477624 -2.1527734 -0.3326041 1.8322269 -2.0147588 3.4265847 -0.7256425 -1.7568619 -4.4225287 -0.77238715 0.41775292 0.415825 0.30000836 -1.4019535 1.0884365 -4.0640335 -0.7241059 -3.5053225 -1.2835873 -1.4582188 -2.0853858 1.5733389 0.39909825 0.38841215 -3.2793071 0.73457915 -0.008495197 -1.0559794 -3.0688887 -2.1496403 -1.9463894 3.919512 -2.0178726 2.6332147 1.3631669 1.0517598 2.6781528 0.10205126 -1.0460386 -3.2326248 -0.6129799 4.920988 -3.203529 1.9970566 3.5333717 1.7056568 -0.22185963 2.335259 1.3026896 -3.5506816 -0.33595958 3.4120357 2.2116191 -1.7382414 -4.4519453 -0.5729699 2.9173734 -0.38528335 0.6212088 0.25588894 2.470766 4.9938855 -3.6129155 -0.06364571 -0.027050354 -4.4741325 1.0251014 6.1984806 -3.1792636 -6.710688 0.76429486 -1.1133329 -0.49937356 0.6510621 -1.1330671 0.19978768 -4.806547 0.8864728 -0.6096194 -2.6731179 -1.2404323 2.481073 -2.371541 5.315359 1.2132899 -1.0764886 -2.4755707 -0.82271016 -2.8853674 3.8479543 -0.4360454 2.6467798 -3.1625288 1.5173185 -1.5526932 -3.3181105 -0.46156156 4.725101 -0.40539292 -2.6304533 -0.8623371 3.4997404 0.52699053 -4.427324 1.4172249 -2.8213177 -0.115929 6.411833 -1.8786308 -0.8054403 -1.6098084 -3.0698984 -2.1527762 1.4542958 -0.5438731 -0.90674156 -1.3943 2.0589986 -6.354501 1.1917788 1.6544157 -0.32110846 2.5360017 0.7679864 -0.5323864 4.9950757 2.917465 0.108229965 4.306867 1.4080937 2.6296797 2.7227323 1.3088834 -1.4978824 2.0006025 -1.3099263 -1.5508159 2.0428553 -6.5760546 -4.411402 -3.0989316 -3.5140955 1.0656371 3.7724605 -1.4790235 1.4183104 -2.303893 -0.14504871 5.332044 1.6959252 -1.3363945 -1.280074 1.05875 -2.1137104 1.0143472 2.0253284 -0.25927344 -0.18004063 -3.2432826 -2.784582 -0.101471774 -0.15776631 -0.9713259 3.0651124 0.50359243 -3.599107 1.2266197 1.0701802 3.0773706 3.038064 -1.7630682 -2.9931517 1.0172594 2.2190073 -2.478198 -0.4629038 -3.2649977 -1.3178781 -0.51354504 -2.9964445 2.937917 -3.396803 -1.2134243 -2.828276 0.1906422 0.59495497 3.5289612 1.2188134 -0.94531476 1.6154536 4.883269 6.3665867 -3.0250392 2.427404 3.0818331 -0.5121304 -0.04849545 -2.800714 -4.7450643 -2.2379801 4.6513286 2.0600758 -2.0591252 3.0128138 -1.6254069 1.4887958 -0.9279101 1.9782885 1.6684176 2.5216439 -1.3440342 1.0961509 -1.4728726 0.64559805 0.28117338 0.60597557 1.6128005	Isoquinoline is an ortho-fused heteroarene that is a benzopyridine in which the N atom not directly attached to the benzene ring. It is a mancude organic heterobicyclic parent, an azaarene, an ortho-fused heteroarene and a member of isoquinolines.
50909799	5.177055 7.992396 2.757883 -7.567229 -9.912196 -12.447271 -2.0900545 6.5037227 0.84930384 10.369961 8.598736 -7.217751 -0.061506808 0.050343856 -3.5670466 -5.549691 9.740576 0.95398915 -9.229223 7.2013793 -11.661032 -11.355059 -10.41752 -10.441159 -6.7914166 2.7041435 5.4803314 13.338735 -7.346612 -10.76615 -5.220775 -8.820599 0.8739755 10.119858 7.635118 4.821566 1.0042485 11.09399 -3.152482 14.482898 -9.084963 -0.20881127 8.908111 -2.4587383 -7.250137 2.304763 3.2804046 -1.0122291 -8.543616 1.252109 12.789323 -0.36398914 5.002432 5.9942384 4.7288537 6.5614867 2.1952796 1.0697868 -2.3874254 -2.1507785 5.893024 -6.571876 -1.3261292 8.511256 -3.13519 1.6404966 6.289257 2.634337 4.015858 0.51619595 2.766433 3.4498162 -9.501806 -0.4525911 -1.6530514 -5.5462527 -3.689297 5.7543025 5.5817394 7.1778183 -7.6830025 -10.940022 -2.6422076 7.0082254 6.1315494 -7.3719263 -0.20522097 9.526422 11.906544 -3.8701227 0.5401177 3.4233248 -3.6908534 6.337754 -8.448691 6.12226 2.3213627 -3.2715015 -5.314857 2.6514766 4.5367823 -3.4971666 -8.160517 -2.3954403 -3.1497443 -0.511178 -3.728824 -6.4520636 -2.5989416 13.66941 -6.4245925 -0.4914056 -4.9161973 -0.17746767 11.07148 -0.52346575 -0.29557025 -0.9100158 5.176731 7.1145496 5.2149243 -1.4983063 -9.720262 -4.850192 3.8587053 -11.154726 13.115564 12.356263 0.39277864 11.661582 8.153217 -1.4353263 -14.5979185 7.0672326 13.797499 5.042303 5.9668064 4.5081377 19.636042 5.302707 -4.0305786 -1.6204395 0.3826142 10.617466 9.562805 -13.644437 -6.713328 11.906977 -0.9785609 0.95069784 0.4306146 -2.131734 -8.686804 -0.9067955 -0.7901833 3.4799414 11.159582 6.419159 10.313178 -1.2968433 -13.583159 1.9150062 -11.714356 -8.594825 -2.913583 -12.354921 17.650555 7.261117 -12.680141 1.283215 1.986124 6.369941 5.736534 1.909325 1.1069287 -4.3253517 10.148132 13.123497 -5.6561637 -4.517582 6.653282 -0.7661106 -11.800561 3.5426712 4.5451846 -0.674132 -7.2318506 8.186221 1.0988598 5.40083 14.283349 11.171516 6.383737 -2.4491293 -5.4979696 5.282876 10.972022 1.8792043 0.98043406 -0.26289433 -9.504217 -4.3428764 6.134888 12.937535 0.09430562 -0.50983095 8.852342 0.14425923 5.9202003 9.332535 1.5987681 -1.9797255 0.44597632 -3.0053482 8.325103 -0.07832895 -9.356844 -6.745653 4.1408186 5.9113846 5.174371 0.2596763 -10.023508 4.3524947 -14.842539 -6.4488244 0.31612825 4.507503 -4.2488036 0.06500253 3.0707474 4.5493374 -3.850371 -3.7357526 2.2358224 3.491104 9.402077 -1.9708786 -3.7219892 -4.4615192 4.8402 -3.5365875 -8.665009 -1.2633278 2.0378613 -6.9312706 3.3310084 5.688927 -7.0487995 -1.091561 14.513569 6.9019094 0.4686488 3.3263457 -6.5413594 1.875897 8.571463 -8.054312 3.095944 -3.1671486 0.05066348 -6.435024 -2.7045012 -1.8460186 -2.6262908 -3.266121 2.0265667 0.108812705 9.398637 -5.2429743 -0.34606558 1.7821364 6.225097 16.06581 12.0949335 -0.04931824 -1.4595612 -4.40205 -9.647573 -5.663484 -13.143255 -2.7315285 -8.18914 -3.845028 7.865064 -6.464037 -3.020185 -2.0621648 7.774843 3.6403718 16.489758 -2.559975 15.369062 -4.674045 -1.252965 -15.421594 1.6134048 0.43720466 12.187458 7.3769937	Achromobactin is a citrate siderophore possessing four carboxylate groups suitable for iron coordination. It has a role as a siderophore. It is a conjugate base of an achromobactin free acid.
91828197	-10.313157 8.0182 -17.579168 -1.23054 -6.849424 -18.715609 -11.9391575 3.1480396 2.0722916 10.247618 10.9748 -20.501019 -4.7847657 24.668344 3.2523792 -2.0516872 18.336193 4.537168 -30.515358 15.461586 -12.520879 -18.213474 -13.795414 -9.977372 -5.9031086 -3.1767883 -2.8250132 22.37872 -4.8610406 -18.096756 4.388499 -10.690372 8.018022 22.62299 16.288095 6.825492 -1.6089982 1.1103983 -7.8820786 -3.2287378 -6.3752117 14.544425 6.864257 -4.3428845 -11.851562 -10.800988 18.266577 -3.7020268 3.0413861 11.43591 18.175774 -7.9899263 13.975585 8.502944 -3.4571147 2.720137 -9.918402 -1.7658912 -14.534236 -4.148107 4.9005537 -4.366173 -2.0453773 19.272429 -12.301896 -2.8162916 10.99731 15.28098 -2.6390781 5.423298 -4.6243453 4.7093644 -17.09221 -5.063387 1.5246625 -11.397553 -21.561642 24.898514 20.994198 22.69403 -3.9020188 -12.248019 2.8733604 18.828802 -1.243354 -4.651298 10.619317 -8.178602 31.719894 -18.133244 -9.376365 -9.537596 -2.5791893 7.125611 -16.116669 15.989782 2.6507788 1.9263252 -9.069948 -2.9849873 -0.15772912 -19.834728 -25.043758 -2.4905064 23.608036 3.396657 -0.43762082 -15.435796 -9.560169 20.277967 -11.926188 -8.698507 -15.122055 -9.831528 29.609241 -13.751955 7.4805555 5.955081 14.9139805 18.70183 2.8845487 -5.0044823 -15.762811 -2.2718565 28.250887 -25.739454 35.250973 17.89368 -4.3992486 18.277578 13.799195 1.1093032 -32.520607 16.730148 35.816273 7.1911902 9.289123 -3.0591583 13.57753 25.6489 -3.490472 -7.9881935 -4.518585 14.939954 26.005524 -6.3451324 -11.734814 19.966837 -22.32276 -5.2293167 15.782227 -7.793798 -40.047913 6.3647366 -4.0146284 -10.512504 20.45107 4.526594 10.365314 -25.429424 -15.334803 0.24778382 -31.050274 -4.5456896 6.8921103 -18.310638 42.682476 20.409536 -18.84357 -19.302465 -1.3802902 8.4994 25.677578 -0.7192923 -0.87731254 -14.228672 10.634816 19.248774 -11.253337 9.650296 6.193861 -0.62027264 -17.563892 -9.271234 13.204818 -11.263306 -12.305009 16.317194 2.3107948 1.3370618 27.617205 0.006511789 6.211769 -3.4399066 -7.761661 0.6215166 8.547146 -1.8814613 -0.36082783 3.6430922 6.3635893 -23.236643 5.7056494 18.202381 2.9548974 11.484891 9.673927 -12.49325 11.583482 7.1200724 10.445777 7.7411933 7.6835074 6.8812733 12.728332 15.114138 0.10964874 1.9920679 -15.289282 -3.8220103 13.668091 -30.606451 -15.142359 -7.817369 -25.198315 -8.964979 8.01019 -11.404842 -5.280802 -6.76473 3.3585534 15.070574 7.499425 -4.4524775 -3.185001 4.3192854 -1.1548343 1.2987226 -0.18532814 -8.681992 0.3218509 -21.065046 -17.765793 0.93669975 -1.9475621 -9.502604 13.093247 3.5300393 -13.0844345 -4.020529 22.882889 17.652613 2.308466 5.879565 -15.416212 11.131154 15.917751 -16.974974 1.808515 -13.85356 -8.9525 -13.266155 -26.55853 3.3700287 -19.600061 -3.6587193 -3.2181113 8.346363 14.302374 14.309717 8.902172 -15.312404 1.606796 25.311367 26.551126 -15.143854 5.1044154 8.449075 -11.496715 -10.82279 -32.12564 -12.502409 -12.823722 23.270697 11.912819 -14.729863 -2.8470907 0.15072489 19.030561 0.95482093 6.978117 -12.084078 31.574774 -9.116031 1.2463684 -28.978409 6.2100897 -0.8905731 -0.7537154 13.313798	UK 63598 is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a heterodetic cyclic peptide, a hydroxyquinoline, a dithioacetal, a peptide antibiotic and a cyclodepsipeptide.
145712526	-0.89055866 6.101003 -3.675017 -0.04385484 0.37679666 -3.33441 -5.649557 2.2252212 -2.7980728 1.2757506 2.2435565 -4.6868033 1.3132439 7.4906664 2.0024722 -0.4171552 4.048389 3.4386559 -6.276052 4.1301503 -3.8900082 -0.0026115775 -3.1750956 -4.6133103 -1.6836792 -0.6104809 -0.88707453 7.184717 -3.0099258 -2.7950153 -1.927491 -0.9007312 3.0499368 2.3802733 2.5312383 1.6170583 2.0046244 1.4339743 -1.003337 -0.17249686 -1.179773 1.2518306 3.0913074 -1.8689872 -2.6785746 -2.629494 4.9748874 -1.2190733 -0.93822545 0.9205985 4.530872 -1.0489743 2.1860142 1.6276044 -2.7763834 -2.4107945 -2.4833443 -4.160093 -4.6099706 -0.75466377 -0.7201741 0.5392352 -1.1687679 2.602235 -1.885923 2.4915314 -2.9017482 1.8275635 -0.0017583519 0.6377443 -1.456396 3.47483 -0.9624418 -1.9591994 0.50593597 -1.666812 -3.0858812 6.899612 5.1580625 7.941172 0.9680269 -3.0435457 2.0345726 4.1891613 -1.9268918 -1.5044878 4.166639 -3.092035 6.9852886 -3.7932734 -0.8220399 -3.008482 -0.7047584 0.8439984 -2.069081 3.354055 -2.2729475 -0.8850616 -6.36638 -0.7748554 -3.1952813 -3.7192392 -6.661848 -1.9913625 6.386427 0.093198195 2.8601353 -5.5654955 -1.2858155 4.255525 0.013962686 -4.297826 -3.0811203 -0.8516284 7.9709845 -4.2550735 4.1942873 -0.2606054 3.570216 6.3604035 0.6807414 -1.2781639 -7.403823 -0.14544341 7.182274 -6.8147807 6.149586 3.525468 2.8365893 4.798641 6.7157974 -1.9523866 -8.258887 3.7823455 8.34184 2.3888137 1.1971736 -4.3459225 1.6387693 7.4995575 -1.8571196 -0.31092626 1.5220785 5.625483 7.725516 -2.101759 -2.2444668 4.3364167 -5.128443 2.34978 5.513715 -0.7642182 -11.773158 0.17668757 -0.98974067 -1.6243349 5.1456885 0.80555445 2.3432455 -6.8567753 -1.5494034 1.019081 -7.0387535 -3.3659377 2.0585482 -6.1059775 8.473799 3.4532714 -2.3116093 -3.7489724 -3.9756525 -1.2870212 5.91036 -2.9625363 2.636532 -2.684952 -0.2756346 1.3689172 -2.5895727 1.3698763 6.3768682 -0.90526956 -2.6544077 -2.8906446 5.2929125 -3.451128 -4.2642775 3.626902 -0.9721892 -0.15686353 8.727853 0.2900248 1.0739782 -2.5834622 -5.582424 1.3403127 3.1986923 -1.681355 -1.0444084 -0.19981617 2.77852 -8.784233 2.85417 2.389406 1.781748 3.4831562 2.3199148 -3.252484 4.2067947 4.5305505 0.3860458 6.0265865 1.9790745 0.0413289 6.499276 0.75213 -0.9483224 0.5238644 -2.8122554 -1.535059 4.4573107 -8.683212 -3.6145403 -4.5294747 -6.9501715 -1.6482786 2.6826668 -5.1537204 1.3499548 -2.1639204 -1.0873107 3.7430105 4.087241 -0.78515226 -1.2246674 -0.27136245 -0.19360992 0.78114235 2.4043715 -1.1658912 0.95641494 -7.858966 -5.6054907 -0.042276815 -2.3278437 -3.4326048 2.7265162 1.6224197 -2.8388991 2.3960342 5.095254 4.90591 2.7123756 -0.16300783 -4.701685 2.8999107 3.916989 -7.604381 0.44528928 -5.8571124 -2.4256928 -2.062757 -7.4674735 2.0745804 -7.1016154 -1.7025714 -1.3687503 0.42153332 1.8717266 3.736981 1.2963331 -1.1954926 -0.52596927 7.8374457 8.166132 -4.6201196 2.977104 2.1683912 -2.336563 -4.406682 -6.4768753 -6.9104886 -6.2822204 4.60857 3.1572626 -5.8506117 0.5515406 -0.22858948 4.8550453 -1.4389793 0.6698387 0.41045436 7.5122557 -2.2059371 2.7912223 -2.9359055 2.473569 -0.75104636 -0.37520707 3.9880376	(S)-3-(indol-3-ylmethyl)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-1-one is a member of the class of indoles that is 1H-indole substituted by a [(8aS)-1-oxo-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 3. It is a member of indoles and a pyrrolopyrazine.
5280711	2.3128226 5.7953734 -0.8885419 -3.6924179 -1.2271956 -5.2227535 -3.3257325 3.4469955 -3.2671711 5.4401083 4.535242 -6.324667 -0.41646263 1.6243241 -0.9400013 -2.6346972 4.8186493 3.0012922 -10.009346 2.4126468 -3.6433637 -7.3014317 -2.3192437 -8.519727 -3.146501 6.6526 2.4837918 10.707835 -2.850325 -6.0948133 -0.84580517 -5.416402 0.6027832 6.7241683 8.2276945 4.4428844 -2.2379415 9.338234 -2.6638653 5.1434617 -2.7084796 -4.0732083 2.3734806 -1.7182953 -8.6853 0.5453054 -0.2294756 1.8690871 -1.683037 6.0995865 5.639534 1.2889355 6.4999523 4.856682 3.3015106 -1.8645006 0.482385 -0.3894508 -0.16042234 -2.3234167 1.1088731 -7.9352193 0.13088018 9.698214 0.70701635 -2.2104094 1.9781561 2.5153656 4.047598 -5.515311 1.3625588 2.44106 -5.1114945 1.4363484 1.0757494 -1.6384162 -4.725019 7.5075474 3.0707831 2.3422143 -4.3512797 -4.575129 0.98073596 6.391879 2.3882403 -1.5917597 0.74343616 1.1009123 8.732957 -7.745409 1.4612324 4.97325 5.259549 -0.26807317 -2.3230107 0.44695324 0.6608217 0.052025393 1.0899773 -0.12311855 2.2470407 -0.67722845 -7.1134486 -2.7308753 -1.8009536 4.2917204 -1.6753068 -1.7450289 1.9147803 7.6045084 -4.9489865 0.60755265 -6.973078 -2.2369127 1.8087263 -1.2883769 -1.0498309 4.8453097 4.8092394 7.72645 8.715548 1.6039983 -3.17995 -2.2378087 5.250211 -13.532712 8.850082 8.933553 -3.969186 7.652188 8.645529 -3.6155262 -6.2097697 3.642795 9.916302 -0.3072775 4.6416893 2.6757336 12.358221 6.4330993 -3.337387 0.098633885 -0.19381262 6.3338675 8.284769 -11.108541 -4.756505 8.653763 -7.0645585 1.9207085 2.0193973 0.22823404 -10.199517 0.46288225 -2.9223335 1.7875859 7.5477467 7.2187867 13.149834 -5.248572 -14.11531 3.3612962 -4.318288 -5.6196837 4.014359 -2.6231375 7.764601 7.8458915 -6.8202586 4.098446 2.1433597 6.704496 1.6409785 1.9144616 -1.6541156 0.11808712 10.031636 6.6165724 -6.4418855 -4.50375 2.0291977 0.73180515 -7.6782093 1.3689989 7.268697 1.87386 -2.7730327 -0.17402954 2.9219542 6.25895 3.6485062 10.332972 1.1566696 -0.9901049 -1.2920249 4.2046223 4.8223248 5.53439 3.7975287 1.7099121 -3.5952623 -1.7724979 4.0516844 4.9419165 2.6033852 -3.0170586 1.0099349 -1.2520833 0.9958842 1.3678386 -0.5186606 1.6874554 3.8882372 -8.416861 3.4929628 -1.4307479 -3.6903088 -6.0432606 4.2163763 -3.851639 -1.1634145 5.592778 -5.823887 6.1123204 -12.567453 0.6520736 -5.051301 1.6348324 -5.149815 1.7847167 3.8526475 0.24576572 -2.8069673 -4.319909 0.19093497 1.3710592 10.1015215 -1.0492305 -5.2846303 -3.9949124 -1.8242173 -2.333936 -1.7042959 -0.053382844 2.2811303 -0.15777124 0.6326209 0.4487927 -2.957525 3.9204323 8.66953 1.3041488 -4.4245405 2.4864786 2.453478 -1.5873506 9.703768 -5.577359 -6.436239 -4.2841816 1.169548 -7.27679 -2.3792164 -1.2379752 1.3742282 0.82066 3.6437123 -5.1203456 6.7151346 -3.4644823 -4.663656 -0.5068277 2.8279521 3.2044969 2.4070988 8.530665 -2.2771611 -3.0965009 2.4154341 -4.277709 -7.0782466 1.9187641 -0.5022124 -1.1450917 6.291669 0.051997773 -0.9051465 -3.0303822 8.623975 4.329137 5.147774 -0.93793064 8.87147 -0.6799494 2.1384785 -7.663391 5.3625574 -1.2408642 4.230301 5.931	13,14-dihydro-15-oxo-prostaglandin E2 is the 13,14-dihydro derivative of 15-oxo-prostaglandin E2. It derives from a prostaglandin E2. It is a conjugate acid of a 13,14-dihydro-15-oxo-prostaglandin E2(1-).
1502076	-0.5715268 2.3006766 -0.17900851 -2.1537464 -0.14786492 -3.5330026 -0.25694084 0.9003016 -1.2700002 1.0322458 0.6903159 -3.4001606 -0.96244574 -0.55777943 -0.9046567 -1.0078772 0.2268027 -0.84769493 -4.5322146 2.6212406 -1.8608071 -2.600205 -1.1654624 -2.4457242 -0.43657494 0.64649546 0.63011664 1.4730396 -0.8050063 -2.488068 0.051968217 -1.3245388 -0.16340183 2.1352406 2.0427532 1.6471013 -1.6202669 3.0841012 0.21839957 2.1159434 -1.6533389 0.31568643 -0.4116814 -0.3489173 -3.139207 0.3365255 -0.5151905 1.4520864 -0.87395257 2.983303 1.2272534 1.1325628 0.6365001 1.0653801 0.6219498 -0.31621724 0.9976287 0.41644228 -0.35936436 -2.158578 0.040537775 -2.4603145 3.0566747 2.7272522 -2.0542243 1.1183698 1.9583519 1.1617613 -0.38040084 0.49798715 0.56833243 1.8969909 -1.9312382 -0.00881747 -1.1891323 -0.7562498 -0.99370587 1.3451173 0.13747708 1.7937267 -2.5991826 -1.6440358 -0.8725461 2.092036 1.8524346 -1.5093955 0.603909 1.6409109 2.6284137 -0.0808942 -0.70292485 0.045340728 -0.69131315 1.2963747 -0.029027171 1.0224051 -0.13534585 -0.06748493 -0.8750547 0.013459265 1.7312227 0.3963743 -1.5100032 -1.7680056 -0.72765905 -0.70216846 -1.046361 1.3358884 -0.3262528 0.7522949 -1.3622594 -0.7449951 -2.0853302 -0.5109201 1.2349807 -1.3256251 0.75077945 1.8949823 0.6274805 2.1506171 0.8489087 0.43415657 -2.9540005 -0.29470295 -0.20967692 -1.4094223 2.601213 3.0896058 -1.1342974 0.0733227 2.5945156 0.3981512 -1.4673657 1.8685465 2.5327766 -0.55278975 -0.7370045 0.523305 5.6776743 0.03885752 -1.4501208 -0.21828827 0.43849272 1.9891274 4.237555 -3.8418748 -1.4542065 3.0443027 -2.011972 1.1585768 1.4713612 -0.24402781 -2.7548304 0.795732 -0.41763496 1.4440199 3.4608886 2.6694705 3.16741 -0.7952168 -3.051466 -0.20698468 -1.1945602 -1.7088366 0.70161307 -2.1145291 4.7572627 1.0928346 -0.9472926 0.9679315 -0.06075164 1.7230146 2.0568037 0.24272893 -0.71871537 -0.057816133 4.793391 2.8224401 -2.5492234 -3.2571979 0.87191176 -1.5912354 -2.4821093 0.21722618 2.595234 1.1775266 -0.59592223 -0.116161294 2.0452309 1.7219079 3.4392023 2.7677884 0.30628723 -0.6595864 -1.1089352 1.2951632 1.7596033 1.4236592 1.0908973 -1.075528 -1.8545873 -0.8106963 1.239728 1.940746 0.6810704 -0.82888234 0.5584352 0.22024852 1.283384 1.4799061 0.8046748 0.7526181 -0.08035881 -0.62823504 0.8445296 0.29576123 -2.1485722 -0.30090672 2.4890969 -0.6633159 -0.7874803 1.4383979 -1.2398733 2.9021616 -3.9759877 0.082280576 -1.8688159 1.7290058 -1.8212419 1.4429504 0.4645568 1.3315659 -1.9163775 -1.0721277 0.4943351 0.66174483 2.4452734 0.2499911 -1.7915131 -0.77957916 0.30929434 -0.10608423 0.25019914 -0.20640713 1.8328273 -1.1549463 -0.9979025 -0.57942504 -1.5532601 0.092467636 2.779312 1.0048195 -1.2752159 0.65484905 0.078984 -0.53667855 2.2623982 -2.4694693 -0.11321339 0.14571768 -0.24453908 -2.7749991 0.7037645 -0.28060955 1.2260942 0.39776263 1.9714986 0.051247805 1.7779281 -1.3378248 -1.3452412 0.8136661 0.95720696 0.70872915 2.6540349 1.4251848 -0.8367811 -1.7100087 -0.50561196 -0.88093024 -1.6891501 -0.28359616 0.82595694 -0.31479096 2.333613 -1.3889709 0.60963136 0.64756787 1.721543 -0.7938304 3.245861 -1.5512741 2.2352886 -1.8179698 -0.40144813 -4.0763392 -0.14731693 0.10844462 2.0335875 1.9110165	(3R)-3-amino-4-hydroxybutanoic acid is a beta-amino acid that is butanoic acid substituted by an amino group at position 3 and a hydroxy group at position 4. It is a beta-amino acid and a hydroxy monocarboxylic acid.
72193766	8.662727 24.229042 5.7223697 -10.6398735 6.618325 -27.123568 -6.6083484 16.80189 -0.24507734 17.40775 22.60619 -17.709105 3.1082664 8.819349 6.7468953 -10.414712 10.185675 4.398557 -39.958725 14.810515 -19.69628 -18.004385 -17.786089 -24.013683 -19.457342 11.192637 5.605254 26.021276 -11.118979 -17.60563 0.3989848 -2.8483362 1.7766589 18.950466 28.132608 12.632061 2.9030528 25.748976 -0.16834366 6.606076 -10.428544 -6.2997317 -6.657406 -9.28087 -24.47779 2.0389378 6.1693854 1.5792887 -3.7280374 12.479158 25.144728 3.1396463 16.596907 14.7394905 19.476812 -10.484733 1.268257 -0.095868155 -6.9450374 -16.29068 3.9918242 -18.153515 10.423232 25.680176 -1.4454362 0.1518409 5.764674 1.1225941 9.022394 -2.3770056 2.9132586 5.3163433 -24.105947 11.65676 -1.78529 5.3597875 -19.765089 15.412338 8.776352 7.727469 -12.189002 -8.289082 1.0522009 16.502975 2.9116013 -2.9494073 11.261559 6.0156918 24.23137 -16.745306 -2.3791504 1.4487139 13.869639 1.5471361 -7.130058 -2.5614352 14.079265 -2.4689856 8.634387 7.4780173 13.465275 10.998491 -15.473303 -2.0647976 -6.303465 2.6777465 2.4402344 0.55205625 11.056542 26.873848 -20.940357 -1.4089001 -19.780361 -6.420354 13.210594 -2.3729386 -8.251843 7.3199973 18.125166 20.787441 27.03752 -0.11106787 -22.899124 0.14133118 16.892086 -35.064648 33.85025 23.870304 -7.0024996 27.508013 20.197666 -5.6615815 -20.684902 21.363089 32.06317 -3.1998332 10.954548 0.75896716 34.850193 18.991238 -4.352692 -4.3543935 6.4924884 19.18774 32.9359 -34.01052 -10.672478 33.349503 -30.194773 2.9048681 15.407643 -1.0133474 -29.383238 6.4336066 -10.060248 7.3770847 19.644552 26.78243 34.302128 -14.214392 -21.446308 5.0514975 -23.73445 -13.674786 15.640821 -9.4877825 31.376265 19.735294 -18.042685 2.2621124 7.977265 17.588425 11.077281 -4.0814104 0.281823 -5.1290135 32.66025 10.807239 -8.787274 -9.025208 1.6532555 -1.0596479 -9.595251 -1.7757361 20.69215 4.410433 -4.1015267 -5.689671 5.656396 3.5032568 15.897489 19.685186 3.223566 -6.1420326 -2.4982283 11.670649 6.5750837 -0.62389356 2.2206588 0.44674957 -9.119638 -9.079277 14.233245 15.688557 4.527224 -1.8454237 2.9360561 -6.528891 13.2326 10.904242 0.45287475 6.3967795 5.9652443 -4.1853657 3.579461 9.013897 -6.431716 4.4640493 17.423277 -4.732833 -6.521399 -1.4459946 -12.551095 11.401115 -28.427944 -6.0682936 -11.317814 0.25225008 -1.5630063 2.8850136 1.9488688 13.758604 -8.296861 -8.575529 -0.07744941 1.5288619 24.766874 -5.9919004 -8.69539 -8.30979 3.48066 -1.6717707 0.47870332 -6.904985 11.893999 2.4782765 0.75938183 -9.568348 -6.944924 8.21679 19.400877 7.659353 4.5958805 2.7762318 0.016543463 4.2677226 11.089665 -24.332935 -11.339229 -6.7499723 -1.077291 -12.731608 -7.701605 -5.4218335 8.6671915 -2.5834997 13.087529 -0.82651573 14.668845 -8.380403 -4.089468 2.8062506 12.326726 -0.83940697 19.279915 15.694286 -4.90234 -12.501377 6.384859 -1.6841831 -3.6253736 -2.659808 -11.061646 0.92610323 17.29921 -4.1343393 1.1712995 -9.340559 13.879836 1.316857 17.282364 -2.8147464 17.678865 -5.920056 5.7370157 -18.197382 1.0479642 9.12555 7.3447785 8.944097	(2E,11Z,14Z)-icosatrienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z)-icosatrienoyl-CoA(4-).
49852350	-0.7850919 1.3349174 -0.76506054 -1.4859488 -1.7666378 -3.7284083 0.22132511 0.08415187 -3.9298155 2.3622541 2.3525734 -4.769424 1.2117537 0.055513546 0.3936287 -1.0479128 -0.45072493 -1.2735991 -4.7432985 2.276404 -4.1700788 -2.8528976 -0.6355273 -3.657319 -1.7015457 2.1778646 0.099407315 3.3239615 -0.38245833 -3.4129457 -0.23978573 -1.5364721 -2.024415 4.0355024 3.3178093 1.7814736 -2.3585234 3.3001554 0.80381507 3.6220348 -1.5319742 -1.659068 -1.8548518 -1.725013 -2.494386 0.41744316 0.17627054 0.13216135 -0.8120333 3.7944283 2.250074 0.63936365 0.8455807 2.5497112 2.4155319 1.0066012 1.3679007 1.0537846 -1.0638449 -1.8372333 -1.952649 -3.645159 2.809093 5.057845 -1.4734908 0.9678047 2.8930607 0.8115085 -0.12387169 -0.16590276 0.31060344 2.6294112 -4.3547955 -0.77299106 -1.3376061 -1.4795942 -1.4015806 0.8948881 1.3866973 1.5871686 -1.7083926 0.58197993 -1.3225127 3.3250926 2.1322923 -2.0576124 0.72806954 1.9335603 3.9296846 0.1794071 0.5398085 0.25345287 -0.9706729 0.7494409 -0.99148214 2.5735211 -0.729907 0.7766549 0.12234923 0.19061995 1.5785673 -1.142741 -2.1133826 -1.1390108 -0.020970568 -0.6265885 -2.0064085 1.9951767 -1.4988103 2.8633494 -2.2842276 -2.590429 -4.0846686 -0.94475996 -0.7638829 -0.13765162 0.7349251 3.5720537 0.540348 3.255857 1.9380434 0.938934 -1.6643295 -0.39389333 1.2232946 -3.2356672 4.452492 3.6892939 -0.9106703 1.0715365 5.410461 -1.0168197 -4.262739 2.9284933 2.8291938 -0.011109427 -0.28004378 0.099340156 5.8191686 -1.0385113 -3.5148501 -0.4216513 -0.8465091 1.6307076 3.077988 -4.849153 -0.48309487 1.0177358 -1.5691416 0.5273834 -1.3288004 -1.5409503 -4.6931586 2.259877 0.4302099 -1.7993675 3.5712888 1.562405 3.05785 -1.2141441 -2.9812362 0.8689183 -1.8498684 -2.5436628 0.6864286 -1.2560009 4.9095097 3.7190027 -1.809992 0.6034121 -0.6088315 3.4714248 0.52313584 2.1978085 -1.2972357 -2.1563485 5.1198134 4.4024053 -4.7124267 -4.5428843 2.0443335 -0.7384043 -3.3335307 1.237136 3.323572 0.24232371 -2.9190483 2.2422445 1.7206742 2.264405 2.666957 3.8589413 1.0862342 -1.4102259 0.80599153 -0.20310612 3.081149 1.4323052 0.39181602 -0.2742477 -0.55864537 -0.62814033 1.818941 2.3237123 -0.6124342 -1.6941103 1.8917547 0.96731406 0.7037508 1.4751353 0.8921205 1.2925452 2.0830646 -0.19711034 3.2327275 1.1317244 -2.982814 0.00016803294 2.1387076 -0.6247253 -1.2864002 -0.26694548 -1.8290762 2.8318446 -5.813735 -0.1888099 -1.0123994 1.9506798 -1.7191288 1.5395981 1.6121055 2.216855 -2.394468 -1.7485106 2.598059 1.3894209 1.447982 -0.9651019 -1.3391523 -0.83033556 -1.3770199 2.647252 1.2712675 -0.16780823 -0.14307435 -1.6542168 -0.36652797 -1.3668644 -3.0756216 -0.10301674 2.8539772 0.48980486 -1.3020594 3.2992744 -0.55046487 -0.93053097 1.7344837 -0.6855089 0.10774003 1.2419138 1.1940564 -1.5200362 -0.47545856 -0.9332857 0.71324116 1.8603028 3.6025975 -0.45207626 3.383956 -0.61248595 -0.50739354 -1.3424588 0.48456684 0.45006394 3.3615346 -0.23827054 -0.9511563 -0.53178966 0.49506894 -2.3235362 -3.164627 0.09512249 0.051459983 1.6632798 3.6756315 0.43665403 0.8221495 -0.10985918 2.0039723 1.0141497 3.914119 -1.1781236 2.0554948 -3.543802 -1.950722 -3.6420448 -0.4100998 1.0428097 3.2243273 0.90344477	N,N-dihydroxy-L-isoleucine is an N,N-dihydroxy amino acid that is derived from L-isoleucine. It is a N,N-dihydroxy-alpha-amino acid and a L-isoleucine derivative. It is a conjugate acid of a N,N-dihydroxy-L-isoleucinate.
91857854	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Alpha-D-Glcp-(1->3)-alpha-D-Galp is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-glucopyranoside. It is a glycoside, an alpha-D-glucoside and a glycosylgalactose. It derives from an alpha-D-galactose.
5282071	6.7068696 10.292563 -6.884691 -2.6445892 -11.386847 -10.5421295 -12.2539 -1.7327291 6.653689 11.493276 7.6367984 -5.8594813 -4.058463 25.862879 1.1044172 1.7471234 19.003052 -2.2823062 -26.786644 14.639796 -8.44931 -17.204306 -15.282843 -3.4594107 -15.000483 -0.23285618 1.1864525 26.90833 -0.033283576 -8.737072 5.37058 -1.5503694 1.0747962 14.375035 25.074377 -0.91067535 -2.2073674 9.057448 -6.7629905 -5.6151123 -9.71926 11.5378685 11.347633 -4.6144776 -0.8445215 -11.447457 5.1236877 -5.15387 0.77489555 12.874258 13.630292 -11.89343 10.212075 0.023841769 5.7928343 7.955591 -6.4862127 4.978601 -9.797013 -1.8256764 9.239353 -6.6490774 -5.6312494 23.504871 -6.947275 -4.96881 5.6743884 13.660242 6.7640977 -7.4824486 -6.0059934 5.825075 -12.088632 -0.23328596 7.7178745 -8.6698675 -15.524214 24.410105 9.0346365 13.3279085 -13.937442 -8.173013 3.9352949 13.578073 5.1527934 -13.401732 7.313493 -11.608434 26.409449 -14.994179 -0.5231386 0.2806878 -0.4424982 4.7542214 -9.245349 8.815941 1.3255339 2.0620558 0.5446363 -8.781666 5.0179834 -16.436071 -18.938692 -1.7249972 16.282024 9.802319 -5.8019075 -15.469778 -9.345081 13.742482 -10.977046 -0.941916 2.017891 -4.101459 19.88413 -12.697211 -0.20486872 5.160482 15.758744 9.1414995 5.216582 1.8288345 -9.940087 -4.0861583 15.478888 -28.50168 25.673086 6.3783746 -11.299209 16.785309 8.933115 6.400954 -25.741096 17.0835 27.997179 4.7874484 12.77927 7.9290805 13.27454 23.65429 -3.6665142 -2.7988534 -5.8617144 6.7759085 11.937478 -7.571691 -12.06097 18.899038 -13.223991 0.7163768 1.3322604 2.5653255 -20.519915 5.03731 1.5773896 -2.5463915 17.868126 9.374432 14.6525755 -13.065555 -23.745037 1.0659472 -16.069813 -5.1566505 -4.179525 -9.111587 28.293247 14.961496 -18.776134 -6.2971973 4.301443 12.148192 7.697446 2.0597982 -6.7691183 -3.3794377 6.037045 17.751244 -1.744347 7.3487034 -2.1976323 5.677545 -14.192557 -0.04654645 6.5586925 -8.318944 -3.3520663 -0.42351437 3.7092001 2.528369 8.352405 7.623859 7.5621758 -2.1962767 3.0191998 6.1641 7.9288197 -3.6043892 3.7417214 11.485707 8.417061 -3.1220946 6.456765 17.602888 10.293713 9.376687 5.335479 -5.3128448 3.3371062 10.831832 5.598433 -2.1529624 -4.3441725 -6.110534 1.0414854 8.004858 4.025772 -5.061205 -5.3452353 -4.023393 5.1457095 -12.757001 -4.793007 4.9521933 -6.3409114 -12.120747 -8.258277 -1.6865205 0.4743016 -0.33523798 4.6447678 0.24229087 9.987778 -0.57129633 -0.21995318 3.9924912 6.325335 -0.27357483 -7.013014 -13.287304 -9.132811 -9.670404 -10.778126 3.4177654 -2.2444985 -3.2417524 3.7412162 1.8568168 -6.828352 -13.396115 10.581478 4.8435473 -0.42296907 5.1793942 3.204708 9.989236 9.088309 -14.441248 -1.8351711 0.32328582 -15.019922 -1.4211295 -12.895367 0.25047338 -10.886249 -5.1152544 1.6544025 -2.9412394 9.64635 4.8933682 0.861747 -6.930058 -0.41167647 4.7458377 15.896666 -3.3657677 0.79960674 -3.9650779 -2.3508754 -5.1263766 -19.386168 -6.8111978 -6.0169573 10.221228 3.6074083 -17.67646 -13.268298 -5.100355 13.895897 5.511758 -0.898605 -9.415763 28.93139 -2.3637886 -3.9493725 -24.756298 2.6450653 -6.517617 -0.55703986 14.907098	Ascomycin is a macrolide that is produced by the fermentation of Streptomyces hygroscopicus and exhibits strong immunosuppressant properties. It has a role as an immunosuppressive agent, an antifungal agent and a bacterial metabolite. It is a macrolide, an ether, a lactol and a secondary alcohol.
53356670	7.2727594 18.812382 7.133606 -7.5237336 6.945922 -23.29126 -4.1733456 16.12154 6.136326 13.335191 16.77451 -12.2606735 -2.2594569 6.8233156 5.2982583 -11.226799 4.0760527 -0.9889043 -29.1721 11.167934 -21.670084 -17.75732 -19.82637 -15.019772 -15.960844 7.762559 4.1932015 15.604374 -7.9296846 -14.574713 -1.6235312 -3.6180508 2.2759771 14.771636 18.040752 7.2397323 4.22061 18.087425 0.5362006 4.688849 -13.887006 -1.7315853 -3.9358318 -7.9908085 -16.797583 1.7590727 8.988355 -0.02907265 -4.7726965 7.4659886 22.64383 -2.1130638 14.159429 10.179821 18.398233 -5.540935 3.4659207 -2.3691704 -9.882091 -11.116053 6.514713 -10.64462 9.14219 11.342659 -3.4223747 -0.6124084 7.683083 1.1122499 5.5593414 1.8921026 0.46859 8.386511 -18.80944 6.162767 -2.4470644 2.0082746 -18.765762 6.3444424 5.6322284 6.5038056 -8.193874 -11.742249 -1.637315 6.5745554 2.3246355 -2.6699996 13.509897 9.611733 14.35091 -6.537235 -4.2745943 -0.27219176 5.407167 2.992461 -9.097059 0.36321038 15.019451 -1.3935919 4.9986057 2.3774812 9.101241 8.773618 -10.212066 -1.973876 -2.451572 -3.9550009 1.4474095 -3.4844525 8.320157 20.472849 -18.2531 -5.870581 -11.089933 -1.1590617 16.276226 0.6503106 -2.2333252 -1.5852666 13.668934 11.514906 19.326351 -3.5953193 -25.33684 -1.0662063 11.034567 -22.706108 27.882244 15.032925 -1.2074783 19.773829 12.20187 0.5645583 -16.19629 17.552773 23.205717 2.4778557 8.156432 -0.7314947 26.17539 14.830336 -0.14372143 -6.305951 4.891741 17.091263 26.040863 -20.897072 -3.0109186 25.996489 -21.730085 3.133025 14.986822 2.7043517 -22.523697 0.15276945 -4.606819 4.773185 18.394135 19.656315 21.663517 -9.929839 -13.371679 2.7937443 -19.900923 -10.725398 9.269113 -13.102035 25.809223 10.915914 -19.06759 -0.06492475 7.487243 11.867992 10.624571 -8.001319 2.1040764 -7.5889907 22.862148 9.466457 1.6530346 -6.489141 2.485312 -0.2786899 -6.4860063 -3.3010182 10.914133 -0.21047279 -2.8926554 -2.7158334 3.7490149 -0.18099654 14.93512 13.582444 1.4392264 -2.6765645 -9.484369 4.4354696 1.6636422 -3.0211253 -2.7073164 -1.5215225 -10.348124 -10.814128 11.227766 17.770561 2.16931 4.1686525 2.815933 -2.0932271 13.153618 13.938866 1.9646447 2.8263645 -0.64009327 3.4265764 -1.4892372 10.293447 -4.5861444 7.200986 13.233384 0.092786625 -1.8066257 -7.9794717 -8.64476 7.1824546 -15.369366 -11.301453 -3.5134957 -0.3026735 0.45854834 -2.1429749 -2.4670422 13.0104885 -5.781751 -6.3129473 2.4510543 1.6495048 18.599821 -4.773276 -0.77864414 -3.1960943 8.6909075 0.63363594 -1.6577321 -7.453264 12.919398 -2.2076464 2.2513046 -5.147549 -3.725094 -0.60369897 13.812936 7.6008887 6.2309175 -0.033320874 -2.2773814 8.030907 4.5417047 -20.289145 -3.5941353 -4.163496 -0.1723768 -7.657802 -1.8945704 -3.4696798 7.2720833 -3.9903996 5.184763 4.4042954 10.41137 -5.8068027 -0.56745183 7.686001 14.93296 -0.710343 23.047558 3.671462 0.22524771 -13.3417845 -0.8261316 3.8967073 3.358977 -7.5997205 -9.895074 -0.09716429 14.282864 -9.232908 -0.9988842 -7.5083566 7.989747 -5.0638175 17.347654 0.68719745 14.364429 -6.6951785 4.2086864 -17.012434 -3.9054089 8.757135 6.544584 7.362651	Beta-alanyl-CoA(3-) is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of beta-alanyl-CoA. It is a conjugate base of a beta-alanyl-CoA.
20849029	7.522554 5.3874497 -0.7425863 -3.71412 -4.6299872 -7.8977666 -4.19124 1.2130646 1.7738482 9.556934 6.033438 -7.376127 -2.297571 8.471031 0.4552916 0.72522855 9.350594 -3.6040256 -10.105183 6.2095466 -9.049884 -9.625083 -9.422334 -3.0344036 -10.007776 4.45363 3.498383 16.057375 -0.9568937 -7.575919 0.28257826 1.1814141 -1.8091009 7.940687 12.646025 -0.56409925 -2.3809202 5.7658024 -5.924518 2.6094196 -7.6547737 0.12087023 10.776905 0.32034367 -3.7669284 -1.5082256 2.934451 -0.30573618 -2.2791758 6.628018 5.936337 -4.361312 6.9863753 -1.0685602 4.3105884 5.343715 1.2095437 6.608824 -1.7430435 -0.6540921 6.852677 -8.119919 -2.1482322 11.565516 -4.44009 -2.9279122 3.2891998 4.5501857 3.3761363 -6.3389306 -4.791937 4.231982 -7.799732 -0.034099966 2.916412 -6.336336 -4.355814 8.494718 3.3431053 3.7543938 -4.180505 -3.463929 -2.0248444 8.014818 2.8642533 -7.9690056 5.8323164 -2.8341453 11.867936 -4.5602555 4.370351 -0.61987513 -3.4417715 2.4913929 -3.7677102 5.4793806 -0.35146663 0.8521382 -3.9019291 -3.0463195 2.5448399 -7.653449 -9.625433 0.011604629 5.4927387 5.0029764 -9.0512705 -7.0725875 -5.84305 9.156028 -9.7280035 2.6469643 5.4836555 -0.20897932 7.824099 -7.141837 -0.15975767 0.33286193 7.048519 8.163046 5.657434 2.6402154 -5.7977 -2.6647527 6.1619415 -11.97941 10.77467 5.498013 -6.264218 7.3414793 4.767384 1.5338492 -10.792813 2.9931777 8.614574 1.6335634 6.8720813 3.1898196 10.665686 7.27855 -6.9488783 1.7844999 1.8541236 5.899576 2.8200622 -4.9507394 -7.25169 7.601589 -5.534663 1.2063493 -2.520418 -0.8290397 -7.886173 1.4663668 4.915918 -2.5573418 8.742623 5.633932 8.524545 -3.1709144 -10.858949 1.7554197 -7.4916806 -5.016505 -11.755397 -4.1077037 10.565068 3.6104677 -7.076927 -2.44352 -1.2803572 4.7267756 1.7059016 2.4313207 -2.973988 -3.45788 2.3074927 11.197623 -2.7461221 0.38466132 -2.1827173 6.2573023 -7.2126493 1.4120103 5.410049 0.18367913 -0.3030868 -2.3728669 3.4960108 4.964818 8.871835 9.148246 4.5769577 -6.842174 1.073643 4.5522943 6.5747275 2.144957 3.1430216 3.9755435 3.2593594 2.4102938 7.4021053 8.440748 5.0867333 4.4519506 3.305233 -0.044213325 2.4416015 6.866842 0.85563093 -2.6907253 -7.2594156 -6.2276664 1.4865988 2.9264686 0.6456274 -5.178287 -0.4412173 -0.50417304 4.315178 -6.2238717 -4.508957 2.2676587 -1.4731668 -8.377459 -5.863788 1.6756073 -1.6579943 6.7211695 0.5651692 -1.7147919 2.8812888 0.6117011 2.5524359 3.5482621 6.9304957 0.16633256 -0.824599 -8.254595 -5.83296 -1.31375 -3.9423091 2.1646228 -3.4146268 -0.27258846 -1.8353727 5.3269534 -3.2210217 -5.801078 5.5710993 1.2099805 -3.557894 4.0978074 0.5465272 8.523794 6.3722234 -5.8022165 -0.96198195 2.848667 -5.3904634 0.7706125 -3.6572814 0.43583974 -3.9776063 -2.463895 2.277105 -3.249613 7.257999 -1.2875808 -2.989669 -1.689413 -1.5237982 5.779545 9.977916 0.682402 -0.11070372 -3.9072206 -2.663509 -6.8194222 -7.7506084 -3.8264065 1.5042 -1.0015576 1.9284394 -9.182427 -11.79835 -3.4394882 10.624421 3.5280573 4.325269 -1.9662187 13.939904 -0.69106346 -4.4543557 -13.558294 0.9980146 -2.4844246 3.8704555 5.334361	Isoursodeoxycholate is a steroid acid anion that is the conjugate base of isoursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an isoursodeoxycholic acid.
138911103	-0.9296258 4.954708 -0.773355 -8.319807 -0.6288655 -9.979565 -0.3511151 4.9815855 -3.9832132 0.6597934 3.401085 -9.438959 -0.53937364 -3.9071085 -3.5462627 -4.3197536 -1.7319317 -0.94492733 -9.669475 4.4266806 -8.131166 -7.1145096 -3.6139665 -8.645428 -3.7398372 3.710833 3.8544745 3.5793242 -4.585416 -7.389145 0.88556546 -3.8260663 1.5175644 8.243622 4.0285435 6.2937245 -3.0502043 6.3336368 -0.07298219 10.552224 -2.9054966 -1.0147744 -3.0203016 -1.1193031 -11.093759 0.62048715 -0.9584707 4.107285 -3.4430127 7.313453 5.525269 3.1925423 0.6292181 5.787653 5.3432803 -1.0024061 5.581063 1.7633673 0.42636633 -4.366693 -1.3489175 -6.4683805 8.673926 7.1005316 -5.6204686 4.4504685 5.872174 3.3522148 -0.12772961 1.6634367 1.6157706 6.43452 -7.951399 0.31886432 -4.4457874 -0.7030249 -4.979021 0.8282024 1.6294605 7.363724 -9.531954 -5.010758 -2.5266595 7.294272 5.61646 -4.6791267 0.4693547 6.045961 8.177778 -0.45442122 -1.5737566 0.8941762 -1.1435825 4.8890824 -1.2233456 2.1354089 0.8795841 -1.2340895 -3.360268 3.8013744 3.8677247 2.948234 -4.70001 -4.878241 -0.9629534 -3.0029595 -3.8687444 1.4245216 -0.6538478 6.3813868 -5.968882 -4.087645 -7.5192056 1.0516566 1.7727764 -2.943596 1.6963353 5.999119 3.4503944 7.370079 3.6965547 0.9101088 -7.404184 -0.82874143 3.1993768 -7.730986 10.562681 11.160433 -2.319184 2.170454 11.167943 0.4664897 -5.905217 6.334413 8.0677595 -2.731434 -2.438637 0.32290006 15.498697 -0.7886307 -2.3122423 -2.2154436 1.953755 7.3173623 10.375309 -12.910656 -4.153705 7.1996436 -7.339107 0.58955216 2.9208524 -0.70826054 -6.405443 4.000863 -1.0838666 1.4561193 9.437008 5.946031 8.947748 -3.3356576 -10.086374 0.61797047 -4.122504 -6.8564477 2.919703 -6.8922043 12.647982 4.647412 -4.4554834 1.6001266 -1.5332571 6.665213 2.5129628 0.62965643 -1.6598734 -3.4221947 14.542458 10.222528 -11.772803 -14.064353 5.5488973 -2.813283 -6.7487473 3.5033274 8.258461 5.1960216 -2.4109933 0.46570522 5.3676414 6.800901 8.279786 8.489874 2.161011 -5.761657 -2.6393714 1.8899214 3.7372298 4.8473725 2.6675537 -2.4809487 -6.4991674 -2.5530953 2.8859482 5.421714 -0.3679839 -3.4705064 5.1422796 3.220977 4.763874 4.088202 2.3815541 0.90029454 0.9975354 -2.43429 3.335168 3.4464605 -8.320836 -1.1943331 5.9830837 0.10072267 -0.8732794 4.1245937 -4.9504385 5.1547346 -12.462012 0.13822263 -4.846608 3.6570396 -7.845527 6.258014 0.07900373 3.4984388 -8.858191 -3.5946965 3.3551016 2.755462 6.543897 -0.11295858 -2.3944614 0.08762281 2.0114176 0.854011 -0.15764797 -0.34350887 3.974917 -4.403175 -1.1018128 -2.0329792 -5.3400717 2.6510599 9.075931 2.3271751 -1.9899819 4.9683642 -2.799304 -0.20874342 8.2713995 -5.3993597 1.515042 -0.49348664 1.7155542 -7.3810186 -1.4924324 0.029216612 3.2112622 1.353043 5.372331 2.253413 7.53943 -5.1918554 -3.0906937 0.589504 3.2825892 3.6858428 7.658734 1.2743421 -2.3240247 -1.0367937 -2.3691106 -1.7195427 -5.973096 0.0010331012 0.90388143 1.7268983 8.545624 -1.3762969 0.3356821 2.1700668 4.900341 -1.2518873 11.913736 -2.621823 6.8612933 -4.7655563 -2.3295233 -9.574644 1.1502625 0.067644276 5.6903815 4.2742815	Lys-Glu-Thr is a tripeptide composed of L-lysine, L-glutamic acid and L-threonine joined in sequence by peptide linkages. It derives from a L-lysine, a L-glutamic acid and a L-threonine.
71464558	2.1209445 4.7195096 2.0583344 -8.017182 2.914186 -8.263975 -3.3688607 4.453875 -7.097989 4.7408633 8.035131 -10.10648 1.7209312 0.84336615 -0.83881676 -4.95106 -1.7980151 4.404712 -14.02678 1.7584951 -5.976238 -7.1934886 0.7431932 -11.915864 -4.66422 7.3286633 1.0468016 12.9269495 -5.4603653 -9.485397 0.038323633 -8.098831 -3.6243618 5.8651185 9.391444 8.221275 -4.498638 15.917823 -1.1650299 9.797623 -3.7002 -8.16154 -2.7137892 -2.1570048 -13.06125 1.8747641 0.07066327 1.7720906 -0.67760396 5.9825625 9.190215 3.450837 8.452464 3.2342365 6.9768987 -7.5883784 3.1755745 -0.22359781 -0.8949012 -5.2426057 0.01771377 -12.194756 3.4052324 12.583769 3.5823815 2.7509341 2.083647 -1.4340131 5.0232396 -5.2355514 0.8221129 1.3860807 -7.532753 6.2406077 -2.742755 2.5753024 -5.18275 6.1185255 2.9203894 5.1942105 -7.5216446 -1.2006669 -0.38088208 8.156976 3.2441804 -2.963473 3.9553604 4.045359 12.508282 -4.4742293 -0.26783216 5.0112677 6.630025 -1.3475058 -1.7992463 1.5216678 2.4046469 0.4595592 4.239984 5.3482347 5.889611 2.9136164 -4.7519417 -2.9179077 -11.2859 3.8715084 -1.3059394 -1.5024678 4.37582 11.238134 -7.9599886 2.01706 -12.685554 -2.1592095 2.7764652 3.6688712 -1.9192942 6.312552 6.3733006 8.6039 13.662564 1.1580169 -4.389102 -0.61998063 3.5658078 -20.246775 11.6596775 16.81233 -2.001313 8.228892 12.879113 -7.5854564 -6.3003635 4.296738 7.354686 -2.1843562 2.9805424 1.8540322 17.17146 0.7687526 -8.275922 1.1264648 0.25269634 5.6633387 13.565065 -16.653004 -1.798374 10.456344 -8.72745 0.80413663 2.3269143 -0.9924443 -13.513523 3.0968068 -4.449832 4.6365576 5.3898473 10.792491 17.091446 -1.6931238 -11.609854 6.5529346 -4.5813203 -9.851676 8.184708 -2.3421698 5.9451885 11.313823 -4.2361298 8.778017 5.3810296 12.096368 0.10716229 5.0079985 -1.3629247 0.6061361 17.707594 6.0734496 -12.018245 -14.54731 3.6472013 1.7992283 -6.7430224 -2.491699 8.203727 4.1651444 -8.368505 3.1509874 5.7861867 9.960687 7.402285 17.359426 -1.5650307 -2.3421197 -0.24174282 1.7892095 3.2664444 7.7553067 5.250556 1.4459559 -6.813956 -0.78861207 3.5729978 2.1629007 4.4229693 -5.2630954 2.1986785 -1.1622145 4.1510453 2.6129868 -4.407642 0.036120914 3.8239403 -8.039786 -0.658919 -0.82179976 -5.72615 -2.0907829 9.999449 -4.0983453 -3.1802788 9.1009655 -5.5572567 5.0293746 -19.591667 0.9303161 -6.675163 1.6133076 -5.7005234 6.6032696 5.53764 4.649258 -5.3433185 -7.7760835 5.8444066 0.79692566 13.036139 -1.7162836 -7.2694545 -1.466773 -1.3651246 -0.3243366 3.8057797 -3.6334085 4.9143386 2.744717 -0.78928274 -0.07410701 -5.211562 7.288644 7.329477 3.5078733 -1.3401637 2.838892 0.9129175 -2.8030887 9.507102 -5.711802 -5.789501 -4.428451 4.840537 -7.7544146 -0.43352795 -5.734499 7.8372126 3.2708502 2.3551006 -6.3074446 9.563653 -3.38688 -5.799837 -3.2243497 3.490535 5.930224 4.0451035 10.495992 -2.4452138 -3.9344177 5.3804493 -7.484601 -6.825474 0.5821777 -3.338842 -0.21089569 8.868583 5.4853487 4.0900474 -3.752863 5.52116 2.8890266 11.161556 4.6218457 7.3459845 -4.565882 3.6182127 -11.356225 1.8011837 3.7207654 4.9695735 6.163216	(9Z)-3-hydroxyoctadecenoylcarnitine is an O-acylcarnitine having (9Z)-3-hydroxyoctadecenoyl as the acyl substituent. It has a role as a metabolite. It derives from a carnitine.
79050	1.971761 5.1980066 2.2200358 -6.190583 0.7205222 -4.9583216 -2.7903566 4.6289887 -3.7196136 2.8762374 4.8847075 -6.444018 -0.0054756105 -3.1610582 -1.9205816 -2.922544 -0.6925371 3.7979367 -8.649331 0.13966127 -4.836751 -3.3187816 0.13554922 -9.915822 -2.1912024 4.7323694 0.7009361 5.9874797 -4.688895 -4.8738184 1.3278221 -4.8478174 -2.0980704 4.74353 5.6262784 4.792579 -4.0181165 11.320053 -1.6976109 5.441715 -2.6716056 -5.664818 -0.9100677 -2.762055 -7.594628 -0.23660594 -2.2376907 4.111446 -0.69286513 7.0045896 5.9273667 3.347833 4.5437465 4.1501393 3.942728 -5.1065617 2.3681147 -0.356403 -0.26842391 -2.7912457 -1.452528 -9.304274 2.2656431 10.2358265 4.1542654 0.3663956 0.8241614 -1.6611365 3.035385 -0.25610557 -0.5000263 -0.3370587 -4.136822 4.648788 -2.5057056 0.051099103 -1.8798625 5.486151 1.2792561 1.9632939 -5.9560304 -1.8042469 0.40805602 5.359707 2.5335407 -0.7859189 3.9758174 4.2171206 11.088479 -4.6561155 1.9905583 4.3320127 3.3345304 -0.5234541 1.1150455 0.08242434 1.7567834 -0.10302243 4.2378926 5.1650553 4.8135347 3.026192 -4.5143504 -1.5659792 -6.855285 3.2503028 0.49925563 1.9759861 1.9824798 6.884822 -3.3788712 2.9571114 -6.567905 -1.6725335 1.8251588 -0.6410432 -2.2565143 3.763925 4.774487 6.7157006 8.682312 3.1621468 -6.509713 -1.2491175 2.868246 -10.895687 5.9958496 8.949193 0.924649 5.2972775 8.860588 -4.3565326 -3.9612553 4.468516 6.9423084 -1.2990993 2.6230984 2.922575 12.055307 0.30362853 -6.537419 0.48699328 -0.40802383 4.1579857 10.369026 -12.990078 -3.7997286 9.057309 -6.697847 2.227361 3.19192 0.55985266 -6.3910494 2.462698 -4.0368376 3.2287881 6.3984246 9.373974 12.833984 -1.2786993 -9.119202 1.1769373 -4.8439507 -6.2583914 6.3303485 0.52125376 7.349777 6.6746826 -4.740567 6.6622796 4.2068977 7.806316 -0.5495065 0.28951064 -2.6867962 -0.21878049 12.027744 5.806851 -9.927178 -10.724538 0.65811586 0.5596639 -5.1869607 1.9108863 5.865276 3.34339 -1.1551698 1.4296635 4.2823434 6.910038 2.164585 10.661505 -2.124963 0.2355738 -0.2155444 0.77238286 1.8560236 5.979522 3.524823 1.3964038 -5.280609 -1.0668489 2.9854267 4.1573224 1.8016768 -5.887707 0.21735029 0.37410855 -0.08519748 1.9864066 -2.7246346 -0.7883546 3.9599867 -6.9304175 -0.49281543 0.15273058 -5.860993 -1.7790055 8.0695 -3.2328866 -2.5985267 5.02228 -3.959466 5.3444366 -15.147738 1.3489823 -4.0998383 2.0894077 -5.3340387 5.390231 1.0537863 2.246596 -4.2162414 -4.833416 1.272483 0.43871295 9.765638 0.5462293 -4.959875 -0.14472833 -0.31835514 -2.2010207 3.289665 -2.4987788 4.612957 2.4527302 1.2458884 -1.7505163 -2.9039218 6.0087476 5.374144 0.02167949 -1.2982402 0.9161933 1.3909332 -3.4550955 5.119713 -6.6897774 -5.0702767 -2.4608293 1.5572639 -5.36354 0.3688776 -3.8916323 4.89881 -0.2761999 0.40418598 -5.0527105 6.443139 -3.4596019 -3.2072134 -2.6535509 0.62199473 1.8194103 2.916208 10.111028 -3.7322044 -4.8351274 5.8732514 -2.413847 -4.278948 -0.7121339 -2.1609669 -1.6872174 8.2169485 2.4246457 1.4742652 -1.113841 5.8864746 4.13709 7.302152 1.5669346 7.1479573 -1.3213251 3.1659887 -7.7887516 3.3660629 -0.87359905 4.106157 5.0517945	1-monomyristoylglycerol is a 1-monoglyceride with tetradecanoyl (myristoyl) as the acyl group. It has a role as a Caenorhabditis elegans metabolite. It is a 1-monoglyceride and a tetradecanoate ester.
86289958	-0.14410548 9.22667 4.066667 0.7778154 1.2618866 -20.27177 2.5630527 0.9641919 12.088174 4.2277093 0.10513792 -5.6981707 -8.132226 8.500291 4.0236087 -1.2742765 5.5238185 -6.4806952 -22.637884 11.696604 -6.5455475 -13.451477 -11.039874 -4.909224 -9.096358 1.9437064 1.6069813 6.315956 0.7563688 -4.4063673 1.7380608 -0.13028067 2.9018478 8.072639 16.350407 -0.22778572 -3.6191535 8.694698 1.3904738 -1.1043648 -11.09152 3.469025 -2.9234838 -0.50742614 -4.3631487 0.9134315 0.111387335 5.3293366 -0.9579396 16.785305 7.8462996 -2.910473 9.322784 0.98877555 13.666203 -0.5542676 -3.6482322 7.479577 -5.3200507 -3.5276735 4.4906354 -7.2408695 2.1057255 7.287281 -4.941475 -0.27724624 3.3413615 4.391854 -0.7369977 -6.632799 1.6082076 4.7966533 -9.213199 5.1578813 1.5151733 -4.394233 -14.760946 10.419163 -0.69981176 1.7672143 -5.966241 -6.999316 -4.1106386 1.3531742 2.535933 -0.72135544 10.360516 3.0355618 7.4694943 -3.5841422 -0.5596262 -1.4238986 0.25704938 1.7897048 -1.8798667 -4.095939 9.747877 1.632818 1.3805192 -2.8643289 9.016447 1.2905073 -12.797167 -1.0080392 8.493386 2.563601 0.5283368 3.185614 3.0651863 4.0643234 -7.904077 4.4578032 3.6838093 -1.8545897 13.027397 -8.244818 -4.5267825 3.0220022 9.957028 6.9764915 9.181558 2.6875281 -13.900137 -2.6854985 4.974117 -16.3467 14.032273 7.7824316 -10.673193 8.364836 0.5990522 4.6960173 -10.160311 13.9442625 20.269047 3.476459 7.4651275 -2.3300908 13.835132 12.544771 -6.2957444 0.3270718 3.8386307 4.0623727 20.547003 -5.845759 -7.068925 15.264548 -12.637056 2.3047132 10.6957035 3.3959095 -10.965661 1.8724755 -0.7637296 6.3955793 17.820822 9.99193 17.468142 -4.75923 -14.605602 1.916163 -10.206525 -0.55237347 5.069866 -3.1965413 26.626244 5.812167 -9.815206 -0.7572503 8.269814 11.313171 7.9193597 -2.8810802 -2.7336562 0.7891276 12.440444 9.925111 -0.36323816 1.0004961 -9.725125 2.096576 -8.973323 -0.7736799 2.2022877 -3.3746357 4.8756194 -8.107216 2.6151116 -2.4644885 6.5768614 5.7447805 2.994408 4.7407656 -0.035511374 7.8561087 1.9618927 0.70548433 -0.40629488 1.2287087 0.14916198 -1.905713 5.968807 11.309071 6.7060757 0.8509657 -2.1603553 0.42061418 1.8014939 9.285025 2.94833 -1.1552083 -7.4980364 -1.7021666 -5.563098 6.8328314 -2.0038123 1.7893593 6.442993 -6.6252947 -3.8246224 -4.0588493 -0.27343392 9.4415 -3.4570065 -10.484963 -8.2245 1.3780152 4.8755593 2.026021 1.2329617 3.4482725 2.1618955 3.0904675 -3.6277173 -0.17567259 11.318695 -1.3949237 -11.635401 -5.1500936 -3.6766407 -1.5382279 -1.6094724 -0.9868227 9.174231 1.391352 -0.061637327 -6.199628 -1.3737698 -2.4671345 3.0445814 2.8709779 -5.4796267 4.846218 7.017226 8.383093 -1.1444784 -14.365068 -6.4326587 4.5027356 -7.440633 -5.348658 2.4900527 -0.4213386 2.7117648 -4.096837 6.7458854 3.107292 6.9971647 -1.0745445 0.8577604 2.8408384 1.0938139 -3.1460683 14.794132 13.694051 -1.136668 -8.662421 5.2819414 6.159283 3.3559532 -4.4397693 -0.47888616 -0.6189446 8.474508 -9.353455 -4.164349 -5.3821077 9.568643 2.2721603 2.27256 -6.416351 15.287604 -1.5162531 3.4314635 -12.737737 -2.7488036 -2.078838 6.73302 4.0183554	Agrocinopine D is a member of the class of agrocinopines that consists of two D-glucose units joined via a (2<->2)-phosphodiester linkage. It has a role as a plant metabolite. It is an agrocinopine and a D-glucopyranose.
21636776	-0.39195165 3.5893393 1.6904874 -2.7850132 -2.0831933 -5.2334595 -1.4499087 1.4553732 -0.8684962 1.2872967 1.9384712 -3.6120577 -1.5390632 0.2856213 -0.8721969 -0.94399655 -0.5315768 -1.2326546 -5.3355007 2.3417785 -4.183059 -4.024302 -1.6620659 -3.5566912 -1.1155398 1.5998831 1.6678395 2.2145212 -0.9142628 -4.3032494 -0.27443063 -3.7598832 -1.2432472 2.748387 3.0321798 2.263968 -1.2999952 3.8624876 -1.6524101 2.9460773 -2.6039777 -0.9316054 -0.16893242 -0.63897336 -2.7162423 1.1491338 -0.03790459 1.9834666 -1.4524004 3.9077344 3.4154265 0.85003734 2.2939587 2.0481203 2.1208515 0.048996836 2.6069531 1.0961097 -1.4280761 -1.5209906 0.7267988 -3.13308 2.5800693 2.6345046 -1.2812563 0.040605485 2.8079123 0.23236316 -0.4674396 -0.041950777 1.0961078 2.878075 -2.4637449 -0.054734245 -2.7932277 -0.3584782 -1.8812088 1.0875235 0.22305557 1.0324322 -2.609607 -3.1614022 -0.52156395 1.2273657 2.1897602 -2.631952 1.4879888 3.0107505 2.990893 0.47563493 -0.6252502 -1.0133786 -0.6725425 1.1195464 0.6228603 2.9041746 0.110159785 0.75938284 -1.5902567 -0.4023221 2.3849878 -0.24069336 -2.6477501 -3.2650607 -0.7721294 -1.8877791 -2.2981772 2.2551713 0.08352816 0.9562166 -1.8288406 -1.7448031 -2.7571206 -0.70809543 2.3700478 -1.3859452 -0.9295471 1.2030184 1.6713712 2.2900417 2.4269214 0.91439044 -3.6282067 -0.6572452 -0.073182255 -1.3875977 2.9569616 4.5645995 -1.6813238 0.76566976 2.2458792 1.0296471 -2.586965 1.8276653 3.4717798 -0.67950904 -0.69929045 -0.3841521 7.0661073 -0.06019929 -2.0975952 -0.638477 0.15093625 2.8837893 4.9216433 -4.344053 -0.05646199 2.5809379 -0.8427102 1.218396 0.6009119 0.43417594 -4.8911357 0.40163377 0.57425535 0.71730334 3.6674101 2.7531662 4.1805367 -0.88975716 -3.9689982 0.4292024 -0.84413004 -2.6195176 0.9516827 -1.4960405 4.688836 0.024531117 -1.1822424 3.103193 0.30898494 3.4651399 1.8534765 -0.7744416 -1.3576814 0.71741956 4.785946 4.5261207 -1.3974651 -4.216137 -0.1171684 -1.1899997 -3.502716 1.9707527 1.7743227 -0.5653483 -0.33031723 0.87851804 2.458546 2.5283527 3.1668925 3.9411306 -0.15705615 -0.3522362 -0.49743015 1.7180369 1.7579054 1.639009 -0.10187964 -1.3717945 -1.3412573 0.73002434 2.218333 2.3863447 1.6807979 -0.8720669 -0.5121978 0.3467847 1.2673424 1.4895581 1.9203912 -0.6477261 -0.096238635 0.32105142 0.0027898774 0.8055944 -2.5571237 -0.78499055 2.5573573 -1.2160754 -0.37793294 0.8699898 -0.19944781 3.096036 -4.049923 -0.6806253 -1.025905 2.0175662 -2.6962502 1.5434602 0.6636294 1.0983293 -1.6387069 -0.25941375 2.3794074 -1.741499 2.5371323 -0.013196841 -2.782703 -1.094149 0.90020823 -0.5256913 0.23085193 -1.5899283 4.63646 0.22714473 -1.7401447 0.1553916 -1.394031 0.79183626 3.8458 1.6545864 -0.5816821 2.2574875 0.123289384 -1.4553292 2.2905817 -2.0564682 -0.9482978 0.43954572 1.6130776 -2.7316413 1.0964259 -0.5363286 0.20089163 1.5993943 1.0340717 -0.1794254 3.1304545 -2.2951715 0.7019618 0.6447951 -0.443025 0.92933166 4.1210313 3.3375378 -0.22683166 -2.6466212 -0.43407032 -0.046144843 -1.5228107 1.0261211 0.3507924 -0.35834685 4.3841147 -0.64631146 -0.36488107 0.24860488 3.1058881 0.042606175 3.8515005 -0.42549634 4.137515 -3.8480859 -0.7081135 -4.6743517 -1.921762 0.11081198 2.757892 2.1487596	2-deoxy-D-ribonate is a member of the class of ribonates that is the conjugate base of 2-deoxy-D-ribonic acid. It has a role as a human metabolite. It is a conjugate base of a 2-deoxy-D-ribonic acid.
550690	-1.3066977 1.7161517 -2.9500728 -0.20415191 -2.4555283 -1.6930711 -0.6547848 1.0138767 0.79306054 2.56008 4.1628118 -4.0774803 0.6710857 5.2494564 3.538683 -1.668416 3.392642 -0.8817333 -6.141851 1.6861639 -1.248846 -5.766362 -1.861177 -0.25395912 -0.9770014 -0.083570115 -0.83594173 4.531824 -0.54536676 -3.9020772 -1.3803813 -1.0938116 0.52553356 3.390531 1.3803065 2.577162 0.09736362 0.5707864 -0.039667428 -0.17105001 -0.34015307 1.046323 3.3521507 -3.8702903 -1.7224058 -0.86708486 1.2747841 -0.937781 0.47540516 2.305871 2.4516397 -1.1487443 1.9952276 2.1138747 -0.6087143 2.2897599 -1.5669668 -1.1311067 -0.63515705 -0.85992897 1.0670768 -1.189424 -1.134182 1.4805381 -1.6647327 -0.26091024 2.059339 2.8142772 -1.3190675 0.33402637 -0.41408694 0.14791682 -3.1415257 0.113346204 0.33095846 -1.7244576 -1.3967785 4.1592135 2.464288 3.4457502 0.44821227 -1.5035986 -0.054401867 2.4052172 -0.1003899 -0.9397591 0.3172534 -2.166485 4.7328677 -1.9909132 -0.46989197 -1.4763763 0.400305 -0.4924246 0.029163204 2.9921567 1.5236682 1.3378859 -3.1611261 -1.3456048 -0.85891616 -4.5064807 -3.6013477 -0.9233299 2.8404393 1.0256813 -0.049239665 -2.509914 -0.5835842 1.1788507 -3.6954427 0.46420458 -1.3715665 -1.9126321 1.7189373 -0.16674572 -0.15574554 -1.9696147 0.8698739 3.5794864 1.169172 -0.13062257 -2.132942 -0.568215 2.6755118 -3.3666186 2.319777 1.3398373 -0.76245606 2.489396 2.0337093 -0.133308 -2.4512472 -1.6672245 3.765876 2.2035275 0.61067253 0.039935842 2.8464744 3.7572231 -1.6242467 0.5189114 -1.3620539 1.562396 2.836954 -2.4950104 -3.7015276 0.40244937 -1.9727122 -0.98609436 1.4102452 -2.404993 -6.1763473 1.2842599 -0.71168524 -0.2524132 2.5150013 1.3082103 0.22174957 -2.7899015 0.8915344 2.0409489 -1.1964256 -0.7708336 0.15389247 -1.1954918 5.3182144 1.4439437 -3.6439962 -2.5047166 0.5084058 1.8624387 1.4403112 -0.3609954 0.4372571 -1.8765361 0.6044137 1.1691681 -1.2735305 1.3382219 0.23948833 -0.20960587 -4.9264135 -1.839143 0.7017476 -0.30978632 -5.4319286 3.7601995 -0.14958109 1.1435058 3.2501202 1.1731416 0.7783806 -1.2896106 0.31710333 -0.32933748 3.716959 -0.77176476 0.21507782 -0.48842886 -0.09370531 -2.951106 1.1909633 2.4204152 -1.1284609 1.0727068 1.8047868 -1.7481878 2.1659482 1.3461323 0.0034966245 3.788906 0.3645432 -1.7693096 2.54141 -0.9945821 -1.7874122 1.6792833 -0.08581945 0.6470145 2.4802036 -3.513831 -1.0548102 -0.022991031 -2.3337164 -1.9278994 2.398402 -0.22151594 1.0190315 -1.3184056 1.4447111 3.5161726 1.5217817 -2.4763277 -0.19629383 0.33113006 -0.07137911 -0.36972594 -0.44320112 -3.6987896 -1.3395617 -0.5858939 -2.999828 1.1785108 -1.9762013 -2.0739527 1.2578801 0.7120059 -2.205671 -1.2294872 1.5048996 1.2647728 -0.43943536 0.5811784 -0.91171247 0.18756418 1.1743958 -0.28635257 1.0783435 -1.7194071 -1.53886 -1.0124089 -3.1976583 2.4161575 -2.1651819 -1.2838254 1.8411777 0.2763574 0.8628547 0.2517346 1.664298 -0.29666683 -0.86076385 5.2143044 2.2416334 -1.3919958 1.0845631 4.3377795 1.4510413 -2.371621 -4.354494 -1.7676718 -0.6712074 2.0231795 2.608922 -1.6684647 -1.7257586 2.5360892 2.3946493 1.3996699 1.1448774 0.553182 4.074222 0.97066534 -0.38365677 -2.510571 2.987131 -1.1142484 0.32585478 2.0472243	Filicinic acid is an enone that is cyclohexa-2,5-dien-1-one substituted by hydroxy groups at positions 3 and 5 and geminal methyl groups at position 4. It has a role as a metabolite. It is an enol and an enone. It derives from a phloroglucinol.
3660729	-4.7546754 6.992041 -9.580109 -3.1649146 1.5819268 -12.126353 -12.262105 5.0132236 -5.1412163 4.616561 11.3904915 -15.018898 1.9411148 14.985409 8.168504 -3.5402277 3.4292765 -0.33718973 -21.22311 8.318312 -10.9883 -3.4452844 1.9651855 -9.532488 0.876948 -4.2497945 -1.8877689 11.61684 -9.72903 -9.277694 -5.1077666 -0.4836254 5.1087723 10.0136595 -2.9025311 10.445474 1.2106645 4.8309574 -0.098283775 -1.4198066 -2.6250746 3.6737666 3.0397804 -4.3833766 -5.2725916 -4.1920123 16.083754 -9.840937 -3.7198539 7.7050877 9.616261 2.763293 7.835488 6.570912 -2.0371366 1.6640984 -12.036821 -6.1770086 -9.266342 -1.7033073 2.7889266 0.75538766 -2.0310793 0.21850565 -7.332337 4.1362367 0.76966083 4.9370008 -2.5097535 5.3680315 5.7764387 0.49543914 -1.0705738 0.2678495 -4.8569846 -5.7602835 -9.349075 10.549936 17.756618 17.400772 6.087759 -9.188302 0.43470913 3.852299 -4.7097383 -2.4066384 -1.4004259 1.3433278 13.940746 -4.5441866 -2.8247387 -9.537122 -3.9624436 3.4256916 1.7797639 5.7341146 7.11758 -4.052872 -10.664066 4.6477623 -9.134595 -4.858998 -12.921106 0.23896275 8.607548 -0.2814963 0.37686324 -8.945434 2.6812837 4.9556 -13.055405 -2.8431158 -5.042537 -7.434739 9.402875 -3.1421847 8.532791 2.9352853 -2.394711 12.827846 4.206524 -5.003024 -9.977927 -9.4488735 13.454636 -6.940975 11.033531 6.4713993 2.3845294 6.1634507 9.322659 -2.032979 -10.272974 5.1271825 7.9524245 1.9626362 1.0965493 -10.1584215 3.1504567 10.101664 -6.728388 -1.8170067 -0.94365036 1.6696385 20.560658 -7.2583375 -7.8035917 7.098837 -9.378469 -0.64856344 15.872722 -11.034883 -13.175004 -1.7428352 -1.7203099 -0.88683504 7.359901 -0.10153256 0.3770441 -7.810871 0.003259018 -1.3607609 -12.944052 0.8628186 10.395413 -7.3838744 16.852045 6.803239 -7.756806 -7.3958793 3.1087427 -0.9508088 12.435879 -2.4448783 4.716206 -3.2323585 11.211921 2.3974082 -8.164716 0.34961152 10.310996 5.600284 -7.3901825 -4.0730643 5.854887 2.8134594 -11.2660885 6.952545 -1.3462199 -0.74186516 16.162268 1.2680874 2.8982215 -0.9693914 -8.857793 -5.6992087 5.0363736 -2.5628932 -2.4848692 -4.6443295 0.023128912 -22.030499 5.7105517 5.690351 3.7048688 6.8595104 0.10003 -4.4843554 13.5550995 8.220755 -6.8358407 14.796966 3.80218 7.18996 8.929454 3.6892674 -1.9850864 5.4256516 -5.1236343 -6.276985 0.7942522 -18.642395 -12.599769 -4.533668 -10.211735 -2.1622822 12.871852 -6.4155755 6.4063487 -5.867218 4.812475 19.800022 3.8003552 -2.6389823 -4.704146 1.1281027 -2.7408762 1.8182796 -0.40610504 -0.91527045 2.0522914 -12.508474 -4.8219705 2.4666064 -5.4436955 -4.1506944 13.277191 -2.3127549 -7.052877 4.1142697 0.19714694 11.52203 9.734836 -1.762852 -12.452023 -0.4357649 4.1840916 -6.0190897 1.7973219 -9.662631 1.637776 -5.8610497 -6.980906 7.181344 -12.664525 -3.349527 -4.1458335 4.6884313 -1.1331385 9.890332 4.031258 -5.505058 -0.5666257 17.55041 18.208832 -10.780307 6.7244987 9.443055 4.983287 -2.7996457 -15.540578 -14.798639 -8.61994 13.62917 12.031491 -8.8244705 10.422474 -1.2107297 9.720666 0.8670933 4.665466 -1.2370018 13.879705 -6.9602995 3.4447322 -5.0685196 1.6556182 5.3474493 4.9223433 5.395923	Milling yellow 3G (free acid) is an arenesulfonic acid that is 5-chloro-2-(pyrazol-1-yl)benzene-1-sulfonic acid in which the pyrazole ring is substituted by methyl, 4-(tosyloxy)phenyldiazenyl and hydroxy groups at positions 3, 4, and 5 respctively. The monosodium salt is the biological stain 'Milling yellow 3G'. It has a role as a histological dye. It is an arenesulfonic acid, a member of azobenzenes, a heteroaryl hydroxy compound, a member of pyrazoles, a tosylate ester and a member of monochlorobenzenes. It is a conjugate acid of a Milling yellow 3G(1-).
45480608	-6.2155776 13.128946 5.8101516 -0.9881916 0.68813217 -37.464024 4.818743 -2.7474232 23.25469 7.7409744 -2.0413234 -8.573966 -20.65838 16.459251 10.876142 -3.2071917 11.823866 -16.867521 -47.577534 21.249924 -12.0504465 -30.358786 -20.207348 -7.530762 -17.955563 5.1518726 2.7704563 11.94457 4.3196025 -11.652892 5.178691 -2.986546 4.6339498 16.720112 34.47755 -1.1694102 -9.856137 19.236492 2.5272958 -0.2920173 -21.446575 7.518053 -4.626205 0.8416418 -4.950573 -1.7160234 -2.4733443 12.068701 -0.38078627 40.79802 13.084154 -6.259884 19.662941 0.12196058 30.569975 2.150915 -8.835172 19.542397 -7.5910172 -2.0633087 7.8709903 -13.524994 1.2771643 11.127892 -11.727337 -0.28123164 8.244892 9.681007 -1.3338752 -15.747336 0.4254462 7.9121413 -21.579693 9.300913 0.64783955 -13.514077 -33.704105 21.78371 -0.67887574 6.1124697 -20.270603 -12.486253 -9.6155405 6.3551445 10.580255 -4.835363 16.322796 2.7112808 14.150854 -6.9639983 -3.8831832 -0.683209 -1.4520589 5.5960207 -4.2044916 -8.590178 15.239622 6.230955 3.0838447 -8.242057 19.020395 -4.0897474 -25.110905 -0.19155294 20.14333 9.186707 -2.626075 1.3505642 1.5776943 8.968584 -15.114482 12.628594 7.924615 -3.6274378 27.752502 -18.885939 -6.6356983 10.354169 19.862656 13.996872 17.323492 6.8739986 -19.981537 -7.4662843 11.995026 -38.43668 32.202194 14.107935 -25.969118 14.871052 -1.0202677 6.723438 -24.507944 32.01029 40.741554 9.046457 9.493689 -7.326578 27.690922 27.210516 -15.870777 -0.8580592 5.845035 6.582362 39.614056 -11.501547 -15.137877 30.018682 -25.059315 3.46368 16.269604 8.282077 -17.720427 8.168959 -1.0616033 9.531064 34.995728 17.098103 36.269108 -10.080753 -34.244755 3.868356 -15.179494 0.203688 10.30305 -4.0261774 52.892246 15.622859 -21.265303 -1.5184237 16.538162 23.24053 13.266181 -2.359312 -6.4432206 1.1586369 21.210218 22.942902 -5.69113 -3.3466763 -21.922523 3.995373 -19.185537 -0.29470944 0.644399 -8.83417 4.4383864 -14.338857 6.4986377 -2.013291 11.652858 10.535725 5.4082026 13.122207 3.5817723 11.784067 3.067881 1.2668136 4.3920074 4.345578 2.8554375 -2.034595 10.766641 26.592823 9.938811 -0.6916771 -5.4732656 2.0696268 -0.7219051 14.637252 3.9849749 -5.651362 -15.011584 -7.96348 -10.732767 15.924386 -1.675982 1.450909 6.8319483 -11.508947 -4.416148 -3.2489812 0.3426888 17.268942 -7.5538163 -19.006798 -18.65701 5.242933 9.866302 8.149857 0.6400964 5.050233 6.123454 3.16549 -5.6862884 2.1159215 20.162943 -1.8762302 -26.444374 -12.494245 -7.3933787 -2.4982607 -2.6949625 -3.7224717 16.412167 5.392435 4.2428546 -13.625245 -4.291023 -7.196502 6.9484916 6.1549644 -13.126962 13.47026 12.743941 16.785246 0.42666948 -27.345554 -11.512305 9.744599 -15.848093 -9.394863 3.3702302 -2.4098744 3.5170298 -6.187824 13.057179 9.734456 19.25057 -2.6697214 2.1863458 -1.6373316 1.8462979 1.2038751 28.088144 24.76276 -3.5292678 -12.236291 13.20654 12.453321 -0.34733337 -6.5336127 4.905746 2.4877205 17.436178 -16.425228 -12.400743 -9.293748 23.681198 6.8738384 6.938975 -11.934487 32.58648 -4.2956023 6.435396 -27.968323 -4.8655777 -8.56223 14.112559 6.232876	Alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap is a branched amino pentasaccharide consisting of a tetrasaccharide chain of alpha-D-glucose, alpha-L-rhamnose, N-acetyl-beta-D-glucosamine and alpha-L-rhamnose residues linked sequentially (1->4), (1->3) and (1->2), to the non-reducing rhamnose residue of which is also linked (1->3) a further alpha-L-rhamnose residue. Derived from the Shigella liposaccharide O-antigen, it shows antigenic properties. It has a role as an antigen.
9568613	-1.6408256 13.557062 -7.4194593 -8.188097 2.6475916 -4.823597 -18.26575 2.9226766 -4.5623527 5.554664 19.684042 -23.447435 3.9853158 37.104404 12.089462 -7.0757904 8.585657 -1.1835909 -27.107101 12.444673 -8.111443 -1.8463516 0.3684998 -12.413866 -9.362736 3.4150362 -6.198491 17.155954 -6.298923 -5.836363 2.6596346 4.4828706 9.022558 16.080063 4.535157 7.742147 -0.20718607 9.556332 5.8938804 -6.3014402 1.1000898 3.3187177 -7.708701 -13.97875 -1.8955458 -11.696653 15.609878 -13.625916 3.8346508 8.95721 11.17304 -5.7383585 8.770926 12.320542 4.8204293 4.318071 -1.745448 -9.258405 -12.105482 -5.008258 -3.276256 -4.9863443 -5.6041446 7.9844923 -3.8283439 -5.5231895 -3.1631756 5.822732 -1.0339723 6.5741277 3.0010688 1.7227961 -10.580428 -2.1827726 -6.5924172 -0.228206 -13.068139 14.159031 17.96084 15.287283 3.3807683 -7.334219 3.465754 4.172836 -0.6421651 1.9950329 -1.1311088 -2.7057889 16.07345 -8.500297 -15.186259 -8.627287 3.8965197 -2.7413492 2.4137003 4.6498013 8.37151 2.3455257 -2.7728224 4.1616416 -0.024373414 -18.481794 -11.128122 -4.0753317 2.5545774 4.910335 8.1456 -12.898385 5.4373207 7.151891 -8.609956 0.059934244 -13.4818735 -8.198016 9.481743 -5.90307 7.1631145 -0.7991075 6.5628023 9.551058 14.552179 -4.169706 -12.960907 -6.169484 15.201436 -16.509651 21.7072 2.231532 -5.9686584 7.8918343 9.611763 -4.0451903 -15.308682 2.0717444 19.308956 9.645475 2.042239 -3.0401099 11.189739 15.423029 -11.231678 -3.3145492 -5.9175425 10.813005 16.54922 -15.486116 -4.134172 4.3681645 -18.38002 5.2907577 11.381212 -5.1023035 -30.807577 3.6013653 -8.379577 0.8091865 8.653557 6.223572 7.4507174 -18.021725 -3.5184798 3.2753816 -9.592702 -6.658639 17.154583 -9.563474 13.369073 14.256399 0.81034875 -1.6867768 0.87482417 -2.4109678 12.829248 -4.765138 9.39885 -9.19135 10.713552 2.400225 -3.2889035 2.7994463 10.760024 1.9552773 -4.959511 -11.043911 15.296347 -5.7127104 -19.262943 9.827301 3.8380241 2.590813 21.247242 1.525811 -1.6739593 -8.423973 -8.854414 -5.5001655 -4.5948977 -11.087262 3.2454412 -6.202093 3.4588542 -10.3953285 6.0419016 5.9154434 -5.9125786 1.9511678 -7.5727234 -4.261102 15.613991 9.7553215 -8.272816 21.307812 9.693615 9.973149 11.792084 8.094962 -0.3068114 16.81534 -0.81258607 -4.072872 6.2921195 -25.100756 -15.580833 -3.219139 -18.818844 -4.881481 21.294056 -15.51284 5.004644 -12.082116 1.9025521 24.084774 1.118144 -19.005795 2.552122 7.4257746 1.1456404 1.5434756 6.979452 1.0233545 5.5569973 -10.312071 -5.4213724 -4.622022 -2.6181962 -3.228058 11.969781 1.2168491 -3.4907029 3.0292253 -2.8627563 10.582716 14.229627 0.62916666 -9.040726 3.50026 8.7318 -13.480318 1.4910624 -16.13244 -3.7276697 -8.861433 -13.001894 12.048089 -10.329584 4.984541 -4.5608654 2.0521817 -3.3810105 9.490577 0.9710701 0.9152561 11.240524 14.419971 19.948431 -13.691788 11.980022 9.741411 6.8437157 -6.5695615 -15.732882 -13.77447 -16.700117 12.577796 12.463321 -5.9383936 10.020687 -2.3768134 7.9508877 -8.792436 5.5565 3.7308407 13.582475 -10.096134 3.8447952 -9.679982 0.06687105 9.100289 -1.451662 7.7154913	Esomeprazole magnesium is a magnesium salt resulting from the formal reaction of magnesium hydroxide with 2 mol eq. of esomeprazole. An inhibitor of gastric acid secretion, it is used for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It contains an esomeprazole(1-).
6869	-2.0951617 2.9540136 -3.615424 -2.803627 -0.9144513 -8.428648 -2.880679 1.443947 -2.0487185 3.577011 3.14385 -4.863872 -1.0507758 1.0080401 0.6517577 -2.8391361 4.173798 -0.11965288 -7.823674 4.813421 -3.426135 -6.8453317 -2.9797096 -3.9354765 -1.030396 0.6923027 0.7361064 4.7265873 -3.1154904 -7.7167387 -1.1189134 -1.1110208 1.9128493 6.406008 2.841538 5.100229 -0.9362068 1.6384207 -2.8407054 2.866475 -5.0379887 4.933212 4.9058137 -1.4091369 -5.3576045 -1.1608846 4.6132307 -1.1546934 -2.106189 1.603866 6.526634 0.5082025 4.722567 2.483665 0.056883723 1.9788898 -1.4234818 -0.64381874 -3.250622 -2.0070553 3.8390398 -2.5357122 0.6836848 5.074494 -5.1347113 2.246628 2.5360649 2.2077827 -1.6606321 2.0444856 -1.3139148 4.556295 -7.929788 -1.559619 -2.0195382 -5.2145743 -6.1737037 4.0912347 3.6136572 7.3867297 -0.55248326 -5.1585193 -1.0677848 4.5144386 0.17910162 -1.3567746 2.6836715 1.1291648 8.561991 -2.0355835 -3.5134637 -3.8976085 -0.73278683 6.1640244 -1.8703717 4.4401536 1.94249 0.7205291 -4.978614 -1.170864 1.1024966 -5.8103065 -5.7821836 -1.9642581 4.160919 -0.19692747 -3.0008013 -5.952614 -2.3426597 6.394485 -2.5682533 -2.83439 -6.2944574 -2.9612079 4.674489 -4.0233126 4.71163 2.7572486 0.16909307 5.554956 1.2919474 -2.529782 -4.1927814 -0.6076795 8.448352 -8.360254 9.652834 4.541597 0.4914235 4.03165 5.116332 1.5201343 -7.699077 6.967433 9.086154 1.1883715 -0.24025163 -1.178988 5.8978434 4.4484453 -2.2982466 -0.37340283 -0.66330314 2.81934 11.928254 -7.5316815 -4.2218556 7.211292 -4.443287 0.11343686 6.68205 -4.3630147 -7.573399 1.4016057 0.36846656 -1.7468427 7.0229464 2.0615819 6.2465534 -7.9782453 -6.847628 -1.0081886 -9.428387 -0.820277 0.19446789 -3.890378 16.113329 6.7704463 -6.686089 -4.8742228 0.63977015 1.4478395 8.478594 1.1894791 0.46457112 -5.8625317 6.5986753 6.45259 -6.5920987 -0.3550348 3.426094 0.8771818 -6.262003 -1.8177197 2.8755722 -0.5550647 -4.859401 3.6543713 -0.8641653 -0.10241504 10.199776 -0.43648973 2.9022577 -2.8167453 -1.7572439 -1.3403622 4.2107973 1.8922151 -0.6470482 -0.23698878 -2.0827196 -7.118813 1.8739072 6.6153727 -0.47900385 0.5620409 3.733744 -1.4169031 3.7810268 2.7551286 3.3520503 2.171724 2.0068514 1.9458604 5.276898 3.4619174 -4.853343 0.07194488 0.4330544 -1.4351671 3.911364 -5.2665596 -6.3144765 -2.1625934 -8.873152 -1.8388665 2.6305423 0.87744534 -3.4637258 1.0295322 2.064275 6.0393286 -1.2475158 -2.2013268 -1.8753884 1.1502004 -0.26689693 -1.4380406 -1.6848931 -3.5493398 0.30127954 -2.3229854 -2.8957076 0.12623617 -1.2005032 -3.3652494 2.8152347 0.14419007 -4.105558 0.36308193 5.1588697 5.4645557 -1.6725763 -1.8527079 -3.7922707 3.2282958 4.6344395 -3.5044353 0.79642725 -4.4829783 -2.4307485 -4.537954 -6.1329403 0.5682382 -2.9010527 -3.5017004 0.1592108 3.8804533 4.020021 1.1565434 1.2123835 -1.4822096 2.8919978 6.508992 8.382886 -1.2498058 -0.9405522 1.3087415 -3.1816792 -1.7324884 -6.0905247 -3.9718962 -2.080587 3.9755979 3.3923147 -2.447747 1.4073045 2.647194 5.579845 0.69254816 7.5476284 -4.003591 8.601231 -0.84566534 -0.1542716 -9.65063 0.81968963 2.1119447 3.9401302 5.0493674	Phenoxymethylpenicillin is a penicillin compound having a 6beta-(phenoxyacetyl)amino side-chain. It is a penicillin allergen and a penicillin. It is a conjugate acid of a phenoxymethylpenicillin(1-).
91666364	-0.9466493 5.7235665 3.8183894 -0.707394 -0.6196377 -17.474707 1.5457911 -0.1671121 9.014984 3.7999616 -0.017266218 -4.447308 -8.15052 4.4838357 3.2124953 -2.5897505 2.631396 -5.778436 -17.06374 8.602324 -6.3857126 -11.261893 -9.079635 -4.6870384 -6.6174736 3.3783388 1.7369181 3.9193094 1.2658806 -3.6706135 0.7870737 -1.8626733 2.6741168 7.6846757 14.280979 -0.36428833 -3.8473134 7.1594934 2.093791 1.0963986 -9.664482 1.5571512 -1.6539875 1.3964397 -1.837291 1.0493296 -0.20333734 4.5276494 -2.1103127 15.807733 6.847697 -2.9161615 8.33966 1.1496104 11.916497 0.68843216 -3.5691478 6.1616015 -3.9414666 -0.6157695 3.6063733 -5.4706507 -0.41537404 3.7539248 -5.086767 -0.18686411 3.0722373 4.203115 -0.94195455 -6.5884447 1.2943635 4.419881 -7.4693036 1.8967736 -0.59570765 -6.2257624 -13.912608 8.082558 -0.8010315 2.3685215 -6.6503572 -7.5633907 -3.9856548 2.2740974 3.820273 -2.1375122 7.0162263 3.2139096 4.3476133 -1.4430113 -0.28077 -0.369174 -1.7460564 2.433993 -2.8649018 -3.8367264 6.3281913 2.4172416 -0.11164512 -4.182492 7.4936986 -1.7831805 -10.858782 -0.3616617 8.372737 2.8192708 -0.6063575 0.4592996 1.2352723 2.188779 -5.9877024 4.5142055 4.038852 -1.178797 12.921999 -8.029409 -2.3587809 2.8433385 9.433721 6.0112233 8.871948 1.3545356 -9.753322 -4.120878 4.5279527 -15.043793 12.777413 6.416685 -10.02738 5.099569 0.31204018 3.1765275 -8.751664 11.571743 17.039576 4.3153434 6.138268 -2.6800776 12.028617 10.054941 -5.6784725 -0.66712844 4.0176344 4.3021326 17.025375 -4.5333905 -5.1005273 11.970138 -8.870502 1.6579849 7.37321 3.7185445 -7.3116426 0.4872786 0.33649477 4.9183946 14.961041 6.091778 13.542382 -3.5264735 -14.378645 1.7602608 -5.535487 -0.48694608 4.4991875 -3.933325 22.018284 5.4996376 -9.179635 0.20919946 5.7695603 8.490934 6.047641 -1.9662837 -1.8946583 0.76236653 8.779607 9.1820545 -0.50584006 -1.1590528 -7.554247 2.4839911 -8.606845 -0.90155756 0.13305539 -4.6614757 2.2867835 -6.9330444 3.3903644 -0.19379431 5.916566 5.318277 1.6945627 6.4723587 -1.7670305 6.1022916 1.9167737 0.79131275 1.4791781 1.4523724 -0.1903669 -0.82150364 4.5683084 11.101308 4.033284 -0.37060565 -0.84749496 1.3556256 0.40181667 7.2486863 1.1522105 -1.7520155 -6.289535 -2.697551 -3.3861556 5.743073 -1.7881936 -0.11203286 3.4946394 -5.2150064 -1.8724862 -2.5586452 -0.36692834 7.809241 -3.1250205 -8.879306 -7.346621 1.0269666 2.4309762 3.095408 -0.13319784 3.0805988 2.190287 2.7354198 -1.150848 0.34728295 8.882006 -0.9909921 -8.905675 -3.523422 -2.3730497 -2.339882 -2.633514 -1.0368962 6.401262 0.9555261 0.90683484 -3.9290228 -2.7444243 -2.214149 3.6616743 2.3520043 -5.95759 6.0457373 6.3070946 7.776808 0.55722004 -13.540442 -3.9044933 3.8498473 -5.5625024 -4.124657 2.5035148 -0.5762994 0.77941227 -2.7742786 5.46272 3.968915 8.199144 -0.06747645 0.2479819 1.3282955 1.7990057 1.307149 12.084149 10.382634 0.9287553 -5.6904564 3.748176 4.7805476 1.2030963 -3.14701 0.8000004 -0.6664361 7.94702 -7.774903 -5.3408794 -3.5574992 9.674544 3.4458902 4.367966 -4.9405055 13.14625 -1.7435893 2.1676784 -12.250883 -1.9890605 -4.1880364 7.325071 2.5613132	Heparosan L-iduronic acid zwitterion is a zwitterion derived from heparosan L-iduronic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a heparosan L-iduronic acid.
119058185	1.3183713 2.2488346 0.93483925 -5.4190297 -0.44242746 -3.9671352 -1.3138309 4.031965 -3.2404373 2.0242412 2.8553288 -6.1638055 0.014174432 -1.9589431 -2.0530422 -3.2468965 -1.7769096 2.1175096 -5.768723 -0.11620841 -5.073646 -3.7991061 -1.3624276 -8.802241 -1.8021195 5.2469893 1.2135124 5.7674613 -3.4914916 -4.134749 -0.17642757 -4.4192967 -0.5692657 4.53297 4.551503 3.9622061 -3.4052813 8.877622 -2.2834892 6.1969075 -2.2294774 -5.8985777 -0.1315415 -1.3344506 -6.7617683 0.1575633 -1.58278 1.8756437 -0.84497505 4.4533286 5.223899 2.0807056 4.040455 4.288288 3.3825922 -3.6647642 2.4267054 -1.171755 0.38279882 -2.0211928 -1.0869884 -7.360564 1.1448467 7.674679 3.2037401 0.22962883 0.85700744 -0.62447846 1.8669925 -1.6145844 0.55844355 0.62848306 -3.8358119 2.7731054 -2.8436677 -0.50708765 -0.9921369 3.0284858 0.65717554 1.7076668 -4.70278 -2.329236 -0.22345875 3.8021672 1.8719571 -1.4287002 1.9429308 3.1290908 7.002469 -2.8908532 0.2785806 4.02051 2.709423 -0.49998447 -0.13536856 0.5374015 0.6413379 0.034646876 1.944224 4.518088 3.8584504 1.9955367 -3.6628578 -1.7304618 -5.5942793 2.7952604 -0.098891325 1.1197186 2.0493023 5.2216816 -3.2835543 2.4696193 -5.555801 -0.51357853 1.033891 -0.9650344 -0.053549647 1.9661131 3.4791627 6.1765013 7.2123847 2.2502012 -4.9922633 -0.30655128 1.0049144 -8.225767 4.520429 7.119598 0.03946603 2.524245 7.9066343 -4.6428804 -3.0852263 1.8280578 3.9055107 -1.6616513 2.5267758 1.6423107 9.94178 -1.2824781 -4.4755955 0.70982367 -0.23165229 4.502351 7.1120944 -10.042472 -2.845977 6.266391 -4.3856573 1.1420937 1.6370143 -0.5958001 -5.772388 1.962073 -2.6582878 1.7897365 4.52287 6.4599023 8.334752 -0.22122616 -6.8507943 2.0210693 -2.9313385 -5.759352 4.166007 -0.59449154 3.820637 5.5736957 -2.7417917 4.573528 1.4946288 5.6086535 -0.7880009 0.48626935 -1.6894553 -1.3390472 8.297164 3.9743602 -7.3695474 -9.440973 2.0638187 0.49550426 -3.605468 1.468947 4.643705 2.737743 -2.2948499 1.5132302 3.5488558 6.98559 2.8374593 8.8627405 -2.2280195 -0.8166274 -1.6920309 0.94264317 1.0376378 4.899026 3.0599926 0.18675889 -5.1861105 -0.14058378 2.6956909 3.6035979 0.82218295 -5.405005 1.1233156 0.50958294 0.9371645 0.86915255 -1.9016279 -0.8785672 2.1071 -5.411806 0.7385285 -1.2068235 -5.4846525 -1.2672989 5.3144264 -1.809128 -1.8849504 3.118368 -3.3541567 3.473659 -11.93602 0.7530751 -2.2377007 1.0005026 -5.1081953 4.8188963 -0.16654944 1.6726708 -4.386782 -3.1651773 1.8679097 -0.38161895 7.2598286 -0.147005 -2.0397248 0.7196976 -0.3861536 -1.3322525 1.672108 -1.8596727 3.4888957 1.4124783 0.87744325 -0.9189513 -3.0602376 3.5413532 4.885474 -0.31070498 -1.2392768 2.4383109 0.14090423 -1.7110386 4.68366 -4.524571 -3.73035 -2.4382532 1.6233048 -4.1030583 0.2003647 -2.1528912 3.0023673 1.249869 0.9608208 -4.306646 5.162537 -2.690434 -3.3357244 -2.1042008 1.9191633 2.732031 1.9665359 6.27144 -1.1545132 -2.4492745 2.633367 -3.3391151 -4.437108 -0.51171106 -1.8888307 -1.9004326 6.1418943 1.8350717 0.18223003 0.02951574 4.3581996 2.9672167 6.9593306 2.1774008 4.355372 -1.4214108 0.7755858 -6.176359 2.8281586 -0.051307067 3.8706644 3.6084685	13-hydroxytetradecanoate is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 13-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 13-hydroxytetradecanoic acid.
5460294	0.9089819 1.1533395 2.0695248 -2.9057937 -1.6764687 -4.880606 -0.22975555 1.6006715 -1.2691984 1.5493718 2.9461412 -2.5360248 -0.46341738 -2.1444604 -2.088848 -2.2101643 -2.5396147 0.058715433 -1.6931063 0.82363164 -4.865433 -3.7780876 -2.7206573 -3.3591044 -0.34866077 1.7448277 1.8660741 1.2991667 -0.22743553 -3.042728 -1.5298426 -4.719814 -0.34648234 2.0136259 1.9437684 0.9471452 -0.2165 2.3781736 0.80124736 4.9216228 -2.379124 -2.5976973 0.22022453 0.45908022 -2.1450226 1.7152617 0.40803665 0.3511956 -2.1254096 1.6326308 4.636571 0.32233268 2.043983 2.1360583 1.8439833 -0.20458281 2.1405354 -1.0593486 -1.5351808 0.3691222 0.9651878 -0.9307401 0.6326218 0.7056957 -1.7568325 1.5291041 1.8563017 -0.42878222 1.4902669 -0.71760845 1.1610389 1.9845821 -2.39213 -1.3974733 -3.117021 -0.49392226 -2.0070004 -0.9075537 -0.8509291 2.286971 -2.0116632 -3.4730544 -1.1473116 0.8060958 1.5818539 -2.2137058 0.0072348043 3.4421315 -1.3694777 2.3702438 -0.77003783 1.5703759 -1.3940495 0.94228345 -2.9310791 1.5045623 0.5983294 -0.462513 -1.6686944 -0.9857874 1.4737773 -0.22439863 -1.8534087 -2.295352 -1.9753258 -1.2444414 -0.3956347 -1.6289954 -0.2661231 1.0526668 -1.3280278 -1.5909265 -1.9403995 0.96332026 2.4289505 -0.39633983 1.9587219 -0.3049768 2.2980251 0.7720232 3.153227 -1.4686843 -2.406156 -1.6877089 -0.44644028 -1.8905683 3.0248756 3.9853895 0.18134639 -0.6673803 2.9179773 -0.2781508 -2.4679644 0.96836895 1.1582063 0.72753656 0.8854434 -1.261352 5.1396065 -0.86463785 -0.36970797 -0.656298 0.794569 3.8346858 3.7740936 -2.4367342 1.2272565 2.1426811 0.2844469 0.78806937 -0.086452566 1.4635947 -3.5966074 -1.7737986 1.1342143 0.27023566 3.4317155 1.0152674 1.4515672 0.4661615 -3.848422 1.6865159 0.056852326 -3.1163876 0.5380112 -4.9566274 2.6532636 0.9157308 -2.9692369 2.3437784 -0.09824942 2.0065935 0.8859442 -0.3436064 0.98312145 -0.831305 3.2253978 1.8610587 -0.056559265 -4.5509353 3.6464868 0.4364153 -2.1214738 0.7278435 0.63721603 -1.0997237 -2.7547917 1.2206895 1.6806335 2.7233188 3.8770676 4.945241 -0.007140979 -0.54052854 -4.233047 1.134489 0.76011616 1.3123516 0.76174647 -0.9097645 -3.9584634 -0.054734927 0.9488016 2.6380038 -0.51840705 -0.40506685 2.0722132 0.8393556 1.7841634 2.4859972 -0.72072154 -0.8000813 -0.5418855 -0.015942842 1.6608508 -0.64674896 -3.0169914 -1.7805681 1.080462 0.8646282 0.591454 2.0453 -1.4900723 1.4410911 -3.975734 -0.78222215 -0.15409952 0.025200248 -3.0083086 1.6363987 -0.6635219 2.3366954 -2.3270142 -1.0213981 2.7464638 -0.5604138 2.656269 -1.0276414 0.181104 1.0175298 2.8187516 0.55237436 -1.2273594 -1.3341988 1.7956178 -2.227161 -1.1265343 2.4567037 -2.7692947 0.6656081 3.3211234 1.6258484 -0.71541286 1.9581332 -1.053434 0.36495802 2.542444 -3.4101856 1.8250649 -0.8164121 1.5826299 -2.0672061 1.7195951 -0.80776936 0.35420084 1.9009483 0.9571258 0.21691695 3.840632 -0.8866451 -1.4197633 1.2559389 3.2833636 3.493568 3.0387573 -0.6778152 1.8013097 -0.6103489 -2.8285284 -1.6720273 -1.6302152 -0.31909633 -2.183264 -1.2702197 2.8848453 -0.19402362 0.44328487 0.0435961 1.2852975 -0.9294899 6.1865883 1.3097736 1.6309235 -2.6130922 -0.7009791 -2.9712548 -1.2152911 0.004503846 3.7022262 1.2326763	L-aspartate(1-) is an aspartate(1-) that is the conjugate base of L-aspartic acid. It has a role as a human metabolite and a fundamental metabolite. It is an aspartate(1-) and a polar amino acid zwitterion. It is a conjugate base of a L-aspartic acid. It is a conjugate acid of a L-aspartate(2-). It is an enantiomer of a D-aspartate(1-).
86290074	0.47653526 2.7411158 0.48951522 -1.3209465 -3.0904517 -6.4577293 -1.0996002 0.37785932 2.0811398 1.6592132 0.8191903 -1.8847452 -2.2635288 2.0456002 -0.4651748 0.53737384 0.692984 -1.2014561 -6.9910927 3.2620945 -3.6849098 -5.8778524 -4.019485 -2.7945237 -3.3084428 1.3157096 0.6358687 3.1135182 0.5489113 -1.9763762 1.4047999 -2.9012475 1.2732364 3.6191125 5.5585284 0.5880364 -1.3036352 2.5161474 -1.4095193 2.097277 -5.222868 0.9350232 0.77012944 0.9147201 -1.4317447 -0.20495056 1.0880791 1.7161076 -2.6437285 5.6387453 3.8097544 -1.3330716 2.559487 1.2797161 3.3213778 1.0190532 0.50915706 3.1643772 -1.3687509 -0.032448784 1.362797 -3.194168 0.28419578 2.9193857 -1.7358907 -1.0857364 3.2777863 1.6730263 0.43339276 -3.0875049 0.55070925 2.676735 -2.806681 -0.1193317 -0.076312184 -2.226996 -4.441924 2.9411874 0.34838706 0.9356959 -3.5099497 -3.9456067 -0.9216849 0.5995134 1.5792058 -2.4844303 1.824904 1.2064117 2.6267116 -0.4706515 -0.4092243 -1.3698747 -0.8498601 0.68816686 -2.4440007 1.2966772 1.9065068 -0.5299888 -1.2892512 -1.7901213 3.1749196 -1.5223603 -4.319348 -2.2969792 3.7185862 0.33646625 -1.4806781 0.6498299 -0.15170592 1.3823076 -1.769668 -0.69333315 0.60441947 -0.24528867 6.257536 -2.8976333 -1.399386 1.3751873 4.254019 1.8016722 2.386759 0.25866434 -3.9676259 -2.0342736 1.7742182 -5.2895465 4.2387595 5.0017037 -4.067463 1.3921796 0.39884508 1.3930428 -5.1958513 2.9145765 6.544802 0.9562906 2.412441 -0.89811134 5.4487667 3.1055636 -0.64245313 -0.13302131 0.4947908 2.7831829 5.2550855 -2.6649318 -1.6466105 4.6345277 -2.3001328 0.17424828 1.1742185 1.3408101 -3.6569605 0.30848023 1.1156902 1.3138677 6.8582506 2.3855379 4.2980695 -2.1218712 -6.044363 0.05926262 -1.701483 -1.7045499 0.5591325 -2.45844 7.6599336 2.2611978 -3.0190709 -0.44888386 1.3720307 3.6281354 2.0862596 -0.97376096 -0.9788519 0.16661565 4.196055 4.4558845 -1.1832705 -0.96294385 -1.306064 -0.5436336 -5.055988 1.2171199 0.5245036 -1.0567235 1.6313226 -1.9553789 1.6283594 0.6628983 3.1724136 2.8787992 1.4845215 1.0563924 -1.1116205 2.973615 2.252022 1.343682 0.42113832 -0.5212209 -0.973935 0.8950343 2.3020806 4.753297 1.7523108 -0.2368313 1.1050764 -0.57896 0.7192054 2.071596 1.9333843 -1.2756059 -2.016152 -0.29922634 0.21384417 2.5270934 -0.6834944 -1.0962106 0.764975 -1.470453 0.85049796 -0.9656721 -1.5991135 3.4440703 -3.0388803 -2.7527428 -1.9504333 1.2686731 -1.0842371 0.22333235 0.53329813 0.9036161 0.028805673 1.4094349 0.9604219 -0.842376 2.999676 0.36393952 -2.9505186 -1.9244722 -0.61451197 -1.153879 -2.1028292 0.2122003 4.1292286 -0.42710108 0.35875815 0.23221698 -1.8494163 -1.1404436 3.4208891 1.6498244 -2.236455 3.2770412 0.589064 2.0106103 2.1051617 -4.563602 -1.2320678 0.8001042 -1.610975 -2.0152617 0.7514414 0.19550717 -0.64462465 -0.7985548 2.12599 0.42153862 3.8037553 -0.21685235 0.5384479 0.42208713 0.42922413 1.1815991 5.5350914 3.9257376 1.4494191 -2.424019 -0.6132184 1.3736749 -0.58129025 -1.1105678 0.21470028 0.63189363 3.0258243 -3.080665 -2.9845238 -1.3292086 3.4805453 1.0116364 3.1507459 -2.4497628 6.4793634 -2.5830889 -0.055436343 -5.8944426 -1.0925045 -1.9097033 3.1440153 1.8794545	3,6-anhydro-L-galactonate is a carbohydrate acid anion that is the conjugate base of 3,6-anhydro-L-galactonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a marine metabolite. It derives from a L-galactonate.
134160384	4.099698 8.400772 3.7032557 -0.3358356 0.6879273 -13.515206 1.032654 4.526189 6.9787016 4.0833883 4.3235188 -4.022126 -5.1985946 4.7529364 1.7033787 -3.9106307 1.5462933 -2.5072339 -13.228045 6.5908656 -7.5368676 -9.796393 -8.999967 -2.919689 -8.424287 2.2144198 0.27697232 3.8318844 -1.562448 -4.1961827 -1.5035148 -1.1187053 1.5385163 4.765102 10.698846 1.2546289 -0.16747713 6.5513678 -0.49803597 -0.093011156 -8.712636 2.1081076 -2.0293086 -2.2859488 -3.8818917 3.0945556 3.007626 0.42767853 -2.8030913 5.0210495 9.486368 -3.0860376 7.200543 2.2148385 10.265762 -1.7766945 -1.7834606 1.4025522 -6.497609 -2.6565783 4.7967386 -4.846166 0.9671497 4.6249447 -0.2721523 1.339006 3.0246203 1.737681 1.9051452 -4.7650757 0.93341315 3.5978086 -7.2904344 2.4422746 0.30201143 -1.6331801 -10.806935 4.8741293 0.25201178 0.86053586 -3.044547 -6.781606 -3.184341 -1.7863714 -0.034886792 -0.50884676 8.631145 4.0630326 5.0972333 -0.73245776 -1.5283526 -0.15950704 0.8670238 -0.67023546 -4.163164 -0.050306156 10.167556 -0.22639483 2.9035547 -1.3318425 6.9177294 2.3029964 -7.738892 -1.46668 0.48853862 -0.8892997 0.74889576 -1.3205254 4.7335763 4.3246613 -7.0820255 0.44849247 1.3068194 0.30304635 10.4097185 -1.3442122 -2.271757 -2.1562042 7.3280807 3.0468006 9.067517 -0.23339733 -13.059177 -0.97543734 3.5385892 -10.860587 9.936509 6.987917 -3.6064246 6.2753115 1.7998832 2.3296046 -6.9357495 8.06095 12.276094 2.8366115 8.605487 -1.9989352 8.924137 6.6565886 -0.9637499 -0.15793315 0.2355309 3.7467153 12.62198 -5.127758 -1.5026035 11.604063 -6.370348 1.577717 7.167167 3.1270666 -8.679322 -2.7122993 0.67223513 4.79335 10.195242 7.5419035 9.69872 -1.9867481 -7.879325 3.4146016 -7.4491677 -1.3187966 3.3778043 -4.81541 13.990402 2.9970002 -9.63796 -0.16991144 6.687277 8.383706 5.229623 -2.8734078 -1.8606796 -1.0530293 8.832112 5.9737225 5.558767 -0.44128627 -5.6116467 2.7354763 -5.765216 -2.4269612 -0.15066573 -2.6695201 3.1826847 -4.105541 2.4491444 -0.82691646 3.1561337 6.79137 2.2168489 2.9193606 -3.2503903 2.8800862 2.5756817 -0.3740846 -4.0143085 -0.08583377 -5.0136213 -2.9127731 5.487401 8.702555 4.8252997 2.5183134 -0.5090537 1.784532 4.2715416 7.9556627 0.6081214 -1.8781197 -4.8569684 -0.63663673 -4.4815283 2.1300695 0.015530132 2.0884209 7.0995812 -1.5720524 -3.6318724 -3.7434003 -1.5103501 5.419063 -2.4981437 -8.464967 -3.1162894 -0.6060255 1.1823184 -0.30907118 -0.7222173 4.522159 1.2353201 1.7448092 -0.9086442 -1.1404091 8.717138 -3.6681283 -4.1589212 -2.9137704 0.28150907 -0.58778155 -0.8448919 -2.685834 8.207309 0.79504263 -0.12475589 -1.4077532 1.419295 -1.701485 2.1139004 0.8105442 -1.5361519 1.6725245 2.904838 5.5335374 -1.1203707 -9.09698 -3.0081038 1.4085705 -2.279746 -1.4052819 2.621095 -1.1118791 3.4008775 -2.8697546 1.5679259 0.80987966 3.893992 -1.3510816 0.8508893 3.7540648 4.7040186 -4.0811043 9.993803 7.7726946 1.3251301 -9.042673 2.5348558 4.5492973 4.912773 -5.5373445 -3.997824 -0.9622204 5.060747 -6.8043375 -0.6033424 -4.8018594 3.6779675 0.5696106 4.3714595 -1.50842 7.323748 -2.1200619 2.8543746 -5.738529 -4.4131236 1.5244789 4.604735 4.2308927	(1->4)-3,6-bis(phospho)-alpha-D-glucan polyanion is an organophosphate oxoanion obtained by global deprotonation of the phosphate OH groups of (1->4)-3,6-bis(phospho)-alpha-D-glucan; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.
160617	-1.1459754 8.234559 -1.3162308 1.056273 -0.24320053 -12.217182 0.79149294 5.5602465 7.8130374 1.2022344 1.9101264 -6.4882727 -2.8749144 9.064799 1.3259265 -2.0643508 4.4621553 -0.9213454 -16.061262 8.637265 -5.9580927 -8.856765 -7.5389233 -4.8412595 -5.6046214 -0.62811834 -0.2566538 5.1049976 -1.7058988 -5.7290735 -0.783453 -0.30470884 4.916944 6.8571935 9.26692 3.6821532 0.8610592 5.006955 -0.09818289 -0.7869546 -4.8710384 4.5317807 -1.1439407 -3.2650976 -5.5021696 1.1042681 2.913225 1.5315044 -0.32590657 5.4275966 8.044411 -2.006524 3.5947435 4.7158623 6.0405383 -2.5616467 -3.1511173 -1.7898569 -4.302424 -2.5287683 1.3303636 -2.9711266 2.2131956 5.728238 -4.785798 1.9690384 1.6269016 3.9299319 1.7527646 -1.1692504 2.726634 3.4068098 -6.22075 1.9000137 -0.6468278 -2.0748441 -8.573974 7.0849266 2.6434178 4.4665813 -1.9190145 -7.298928 0.0008366257 2.3216739 -0.9590577 -1.8396143 5.3902135 3.026009 5.3991747 -4.786881 -2.27209 -1.6301535 2.003033 1.7826978 -2.4164453 0.18972962 6.119857 -1.6368984 -0.28502128 -1.3839215 2.6135323 0.67533 -10.259405 -1.6026335 4.2069273 -0.6540432 2.2412255 -0.5363157 0.9217818 5.364853 -4.85654 -1.688124 -0.66445833 -1.8133037 8.782559 -4.20498 -0.27594107 0.112100884 6.787438 6.285054 6.480726 -0.53621316 -12.576077 -2.8037207 5.1676884 -8.547239 12.519046 6.447627 -3.2378144 6.9179435 3.691371 3.074518 -10.002582 8.284844 16.15434 2.3381374 6.4865737 -0.42731732 10.587151 10.515477 -0.4063247 -2.2502396 1.3820654 4.8175216 14.545302 -4.543187 -4.3433084 11.081059 -7.8458157 1.6222997 7.986218 0.9749032 -13.785926 -0.4478412 -0.5216143 3.1198683 11.79962 5.371556 8.695108 -5.2205257 -7.60664 0.3931117 -10.093978 -1.7530762 3.4136457 -6.9747868 17.386848 3.7115374 -7.32372 -2.3449056 3.798208 3.9762871 8.041986 -4.15367 -0.04483138 -0.9739367 9.361046 5.1828895 2.1563148 3.8906884 -2.0730908 -1.3088464 -6.0800667 -0.5296105 4.725356 -3.3963292 0.36392733 -2.596784 1.2047266 -3.141841 7.6076174 3.1065655 3.016716 0.5373431 -2.977136 5.0684323 3.30412 -2.2273588 -3.230677 -1.030482 -3.0091643 -4.3848963 4.6057453 6.9986286 3.266607 3.4712265 1.5143703 -3.1824546 3.9068217 6.021373 2.9307072 1.8148701 -2.539081 1.4377184 1.8354752 2.8890398 -1.5635678 2.8628318 3.916848 -3.369184 -2.6878548 -5.78366 -4.400371 3.3203554 -4.9401193 -6.0778904 -3.5051718 -1.4614227 1.1498861 -3.551705 0.8450153 4.6730304 0.21604455 2.059125 -4.039895 -1.6428363 6.3814816 -0.5835706 -4.006102 -2.6523995 0.48312372 -5.1931214 -4.729148 -0.27115837 4.9045105 -2.1519961 2.2085445 -2.3270645 -1.6477325 -1.302751 6.5848093 3.4054863 -0.06270258 2.1085904 0.22741126 5.2718763 1.284045 -10.289417 -2.517157 -0.37166354 -3.228595 -3.8577905 -2.430393 1.4550071 -2.4658873 -2.2536356 3.7272067 0.44171983 2.2199557 -1.3360896 2.2825322 1.6048996 2.9812565 1.0400717 9.834709 6.209314 0.91419756 -4.7893505 0.19417888 0.89394987 -0.95845383 -4.860125 -3.2195485 0.7915907 4.75393 -7.235909 -1.8357214 -3.2102437 5.8495693 0.26088968 1.9297739 -4.8458323 10.535151 -3.7862403 1.6493969 -6.626696 -1.8180691 -0.73726034 4.3524923 4.468712	Orotidine 5'-phosphate is a pyrimidine ribonucleoside 5'-monophosphate having 6-carboxyuracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an orotidine 5'-phosphate(3-).
52950915	0.22595176 4.92512 -3.9449143 -5.243868 -5.0770826 -9.195995 -6.4688935 2.1969392 0.20813301 5.531776 7.9506726 -7.9352894 2.0310338 12.937559 7.5815706 -2.0787032 10.20235 0.112842485 -14.222439 0.7407196 -0.40262637 -12.073458 -4.954579 -5.23915 -1.4296607 -2.3503528 0.5544734 14.884937 -1.6099255 -4.4200726 0.4334018 -4.063519 4.587529 4.5606527 4.9506655 2.9130745 0.357276 4.8499494 -0.12809971 -5.341783 -0.10717402 2.6051064 4.8525753 -10.103801 2.2487683 -4.4925303 5.7692018 -3.923509 1.3497771 7.0530133 8.174502 -4.754568 7.0230885 7.04066 0.27667275 6.567362 -9.824562 -1.787612 -1.9202672 -3.0298853 2.778093 -3.9703994 -5.0704923 8.838037 -3.1919343 -1.1387048 5.1660476 2.5307255 0.8211472 4.4478617 3.5862417 -0.09136444 -4.558824 0.5084682 0.36299866 -4.6202445 -9.6885605 12.790127 10.29131 6.0399857 -0.6492058 -3.2575715 -0.59373885 4.352234 2.3701117 -4.591937 0.7921521 -6.748279 12.117978 -3.715915 0.11743206 -3.5106802 -0.5459277 0.044358224 -0.57930887 3.3365548 3.169157 1.8929914 -5.4162827 -2.2053218 2.5868137 -11.925316 -12.475367 -2.7448444 6.103259 4.875949 -2.057018 -5.714476 2.2905529 1.3337448 -4.705536 -0.76330245 -3.1043448 -1.3888919 8.952052 -5.9157357 0.06485193 -2.2665026 5.759083 12.298316 4.4758453 0.7132156 -1.7435428 -0.5781914 9.35542 -12.889589 8.583606 6.8620553 -5.2421203 6.153825 2.4943447 0.8186442 -14.207173 3.2604403 16.818693 6.8557596 -1.3211704 -0.04720509 10.329116 11.8335085 -5.5031147 -2.9478955 -2.7058418 6.799476 8.907048 -13.911643 -3.9595044 0.6792549 -11.72243 0.24300383 2.5634453 -2.436637 -19.149052 6.6142197 1.1302662 -0.44156334 7.300694 4.7172203 2.4209204 -8.952933 -5.8396773 2.5924635 -0.69775504 -8.563266 3.3751712 -1.9405248 12.525157 7.5624375 -7.364501 -6.677108 -1.1282244 7.8470483 6.3049626 -2.1926324 -2.6812296 -2.5797067 6.284581 5.3078184 -3.242145 5.15078 1.9060178 -1.3708507 -13.3375635 -5.1643434 6.193376 -1.5530127 -11.31802 4.6876264 1.275414 2.3497128 5.7220454 3.2277029 1.5665165 0.036793947 -4.0052032 -1.1753594 11.301937 -3.405748 0.6742485 2.3557498 2.3344247 -8.593197 3.138429 7.5291977 -0.3349691 -1.0621736 2.4142146 -6.1289773 5.8637066 2.874615 -2.3461823 7.338517 -0.79861206 -8.460078 5.643569 1.1265614 1.2941854 1.8108721 1.2192214 -0.7099278 4.7412486 -5.140467 -6.545745 0.41467243 -7.9586887 -1.6470677 3.2616954 -2.0371108 2.8883386 -1.1298505 5.9564166 7.5779595 6.167912 -4.43865 -0.3568432 0.68563426 -2.421128 0.018623963 -4.22484 -9.5798235 0.28008544 -4.7857685 -8.548892 -0.5004502 -1.1173875 -2.838914 1.823662 0.74971247 -4.775168 -0.909294 3.69972 8.387758 1.7111843 3.1741476 -1.7648576 -0.21801612 5.1513433 -5.854169 0.96829706 -6.1686625 -2.9640515 -8.756919 -6.322675 2.0256479 -9.943215 1.9128667 2.1085408 2.341835 2.7621915 2.3306475 2.1946268 -5.609684 -0.29519963 15.12079 8.538547 -2.904834 3.4614058 10.460547 0.20718977 -2.1443462 -18.46931 -2.891412 -7.49343 7.9469814 5.6884966 -8.306353 -3.1805127 0.2232322 13.144318 4.7760854 4.607769 1.0358574 12.797775 0.5047634 -0.95211715 -10.463509 5.8581715 -3.3856008 4.9903097 7.610422	Nigrasin E is an extended flavonoid that is 1,2,6a,11b-tetrahydro-6H-[1]benzofuro[3,2-b]furo[2,3-h]chromene substituted by hydroxy groups at positions 5, 6a and 9, a prenyl group at position 11b, a prop-1-en-2-yl group at position 2 and an oxo group at position 6. It has been isolated from the twigs of Morus nigra. It has a role as a metabolite and a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
71627253	0.83676076 16.702423 -4.651226 -6.1355166 -4.1073976 -10.747679 -7.938115 7.4706984 0.88032407 1.7074409 12.079057 -17.081146 -0.12821063 18.176619 0.5804253 -3.4722912 1.5851954 -0.059390634 -24.848337 9.507362 -11.158264 -9.948081 -4.9199467 -8.434717 -8.204861 2.3491004 0.04392962 10.7207 -4.8473887 -12.210707 2.2289646 -2.5063496 2.1333945 12.856861 9.290893 9.89281 -0.4823799 6.3815575 -4.4071546 0.69325984 -2.4963155 3.2035613 -3.3711169 -9.725402 -8.679163 1.6630365 7.7797637 0.59135455 0.34524956 6.6326084 12.097385 -0.3757127 2.3606594 8.081723 4.3055754 -2.9592347 2.176004 -3.6399887 -7.0324044 -4.942361 -3.1901557 -6.8911004 6.845399 9.706545 -6.938473 -0.405427 4.7255516 6.156665 -1.0835645 2.869764 4.0768003 6.3220725 -10.314717 -2.2613075 -5.752958 1.071051 -9.10215 9.161145 8.958833 12.057946 -4.0995407 -8.091552 4.386769 5.58892 -1.845264 -4.185338 5.7154517 5.925803 13.752811 -7.2088985 -6.6320767 -7.212988 1.5253985 1.1680632 -0.6431235 10.448429 3.640096 0.7781553 -3.4370944 3.9245064 2.5838058 -4.492009 -11.125203 -5.011567 3.9675097 -5.947912 -0.94565344 1.994439 -1.4785454 5.8661456 -5.6384296 -8.521824 -8.979998 -3.9601233 11.830148 -3.6651945 1.4288099 3.1698833 5.904668 9.714278 7.1363235 1.036369 -17.786097 -2.3589938 7.407767 -8.901569 17.216978 11.790563 -2.8232083 5.8788366 10.437562 3.3860645 -15.457673 4.8282733 18.707733 -0.4151932 2.4253635 0.68407077 16.424486 9.534587 -3.8777697 -5.466647 -4.795704 8.681085 17.01977 -12.094533 -4.3577995 11.348904 -9.109411 0.6683596 8.503609 0.705984 -24.33329 2.8685336 -0.5060857 0.9682296 12.288248 9.26885 5.974165 -10.644098 -4.704241 -0.4711528 -13.615995 -6.8577785 6.785033 -9.1571045 17.739391 5.6875954 -2.6589687 1.1254644 0.019483447 3.8258965 9.806506 -5.5118594 -1.453841 -3.2242742 15.798017 8.740959 -2.0186286 -3.8043602 1.9340029 -3.2099514 -7.11222 0.95129114 8.865089 -1.0409079 -2.0894406 5.167381 4.40536 1.3239788 10.790586 7.080111 0.24747102 -7.0541177 -2.807615 1.1865922 -0.3075713 -2.6533136 -3.0251148 -4.3705435 -0.9065447 -3.759169 4.21118 5.718944 4.039908 4.5346556 -0.30682462 -4.7289658 10.639058 3.9017417 5.7064266 5.478039 2.5471382 10.040201 2.9587705 6.1084604 -1.9745709 9.35407 4.648518 -3.2845037 -2.152936 -13.140805 -7.429782 1.3217285 -15.806104 -3.3166919 2.2944512 -5.036048 -2.5339947 -1.6191291 1.539109 12.714265 -2.575689 -3.8957899 0.7303822 -3.9620302 4.8644085 1.3998741 0.6026417 -2.8451915 2.4560184 -8.276327 -3.7463667 -3.7209277 7.386962 -1.9890298 1.1210974 0.15477464 -2.7291017 3.0966673 8.251055 5.522014 6.020544 5.1858325 -4.609456 0.6057512 3.4248564 -7.666135 -0.513459 -2.6516976 2.671345 -5.532941 -6.944071 5.450658 -3.4660673 3.266758 2.4021657 -1.332032 3.1478298 -1.4828358 3.9659002 0.16538179 -1.8436768 1.8062303 17.187485 2.8191938 4.4265738 -3.9693847 0.7263695 -1.340306 -3.225419 -6.7998314 -3.519647 7.4867344 11.778765 -4.3526316 -1.0512038 1.2028667 7.7036676 -1.2734121 3.8079264 -3.2715466 13.6850195 -14.474571 -1.3004413 -10.613329 -5.2325153 4.019031 1.8237247 4.8423944	FMN-L-threonine is a L-threonine derivative that is L-threonine attached via its side-chain to FMN via a phosphate linkage. It is a flavin mononucleotide, a L-threonine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a FMN.
137388	-4.7330146 5.1293163 -2.8284054 -8.605566 3.4406664 -23.43461 -7.581159 4.9258156 0.4733888 -2.1106858 18.99652 -20.950941 3.2558835 29.132357 23.919476 4.36494 15.131359 1.7116141 -31.04162 10.789739 -8.459803 -21.032894 2.877964 -13.052091 4.3182087 0.7384276 -1.961179 24.426735 -5.655044 -5.030319 2.48327 -6.8402658 13.752794 12.109251 1.8006631 6.2639666 3.4121523 6.487898 4.632905 -9.473471 -6.72249 0.96488595 -2.3081305 -22.217897 10.936373 -7.7786703 21.124634 -12.38956 11.115176 19.86064 12.922341 -0.28026715 9.755102 10.674882 -1.7554177 11.99495 -25.402466 -4.857723 -6.505597 -6.0363555 -8.024395 -9.52673 -5.397295 4.815161 2.8233566 -11.066907 6.193703 2.3103638 -6.213442 16.05255 13.506361 -6.3919497 -0.42351347 2.6422005 -8.295454 -16.035273 -17.968786 27.436949 24.228544 16.671852 6.4037313 -9.777734 -3.6100955 -3.2180111 3.079606 -5.2721567 -3.3753157 -11.106018 28.389105 -6.1891203 -3.9279263 -17.977715 -1.0810385 -2.0999365 6.5700755 6.2682643 5.392854 5.626237 -13.891284 0.27064496 6.6819763 -24.091269 -23.022678 -3.0298903 11.271949 5.630158 -1.8158829 -8.796533 9.2484455 -7.758543 -8.754368 -3.4677577 -4.178711 0.71653295 18.529696 -10.806812 1.0774059 -11.335758 7.941115 19.347904 12.186819 1.0837239 -12.920248 -5.9715815 23.146471 -18.953545 13.597985 12.571474 -15.109531 5.201105 1.284269 1.2534808 -23.433014 -5.2505965 28.484768 19.218596 -5.5182004 -10.50961 10.179934 17.877169 -11.026546 -4.45533 -4.579656 11.790624 24.744942 -18.919754 -4.0618896 -0.48179212 -18.943336 1.5043503 20.095188 -6.7258735 -42.100914 9.432378 -9.628349 10.714747 18.070137 2.3140616 -4.101663 -17.600096 -6.179409 2.5228887 0.32960826 -10.493911 21.334179 -6.5768595 28.728487 13.582994 -4.2447305 -18.012453 -3.3374815 6.212144 17.502466 -9.030153 3.8080971 -3.49431 6.2618637 0.9898183 -9.07428 12.369281 7.242644 -5.832498 -25.03175 -13.711604 9.565189 -9.429678 -17.567802 7.075659 -0.6819829 8.8522 10.820124 -2.426577 2.2459173 4.171757 -19.294668 -2.3445106 12.519218 -12.070468 -3.8869252 -5.6034784 6.7433066 -22.549427 10.718337 7.946412 -6.127634 -8.080704 -5.9099474 -7.542906 11.2416525 4.198445 -4.9763794 16.620033 -1.6653554 -6.6673665 8.48805 1.2930818 -1.4357471 10.97939 0.6006629 -8.452592 9.863595 -20.682808 -13.007654 -2.5458622 -14.91245 -8.733895 15.286179 -10.479107 6.289688 -12.309626 16.003122 21.360537 10.914828 -5.1303945 -8.971486 0.025624577 -8.379577 4.3984466 0.35846812 -11.038072 1.7960107 -13.972126 -13.778993 0.028938662 8.331389 -3.1446183 5.3626595 -2.9028816 -4.1357403 4.072689 0.68034977 22.22206 9.168564 5.944894 -8.786022 -3.0171874 4.73623 -16.764 1.1418539 -14.213169 0.41089612 -16.91348 -11.7827635 5.8028054 -20.754879 1.1163266 0.87745166 5.2962327 3.7438354 12.3579035 11.413118 -10.488615 0.54449284 30.844122 19.960014 -5.585095 13.376175 16.427818 6.1552296 -3.2884302 -26.479462 -16.639519 -15.938393 15.971665 19.639786 -17.668064 7.0999737 -1.5171652 20.042892 4.9713182 1.6924356 3.3719118 16.512678 -3.1331599 4.845646 -12.1462555 7.557865 -8.788472 9.3944435 7.442545	6,6'-bieckol is a phlorotanin that is 1,1'-bioxanthrene substituted by 3,5-dihydroxyphenoxy groups at position 6 and 6' and hydroxy groups at positions 2, 2', 4, 4', 7, 7', 9 and 9' respectively. It is isolated from an edible marine brown alga Ecklonia cava and exhibits antioxidant activity. It has a role as a metabolite, a radical scavenger and an anti-HIV-1 agent. It is a phlorotannin, an aromatic ether and an oxacycle. It derives from a phloroglucinol.
5312889	1.5253013 3.341134 0.07321489 -3.7908967 -0.97549796 -3.8187628 -2.0024772 3.5202236 -4.205199 3.397787 4.3910537 -4.6365724 1.9818633 -0.17296651 -0.14073586 -3.452311 2.4165745 3.5205996 -6.8218503 0.9360236 -1.9130374 -2.6399317 -0.7001189 -6.89027 -2.7480812 3.4056418 1.9415398 6.471808 -3.44937 -4.0543556 -0.73680055 -2.4775841 -0.110520914 4.1166387 5.973329 5.0683947 -1.3942372 6.4474697 -0.002090171 4.415732 -0.61684835 -4.105166 -0.24066757 -0.9152943 -5.5602956 1.9801024 -0.68348676 1.1672964 -1.5939125 2.278876 4.257936 2.7869024 3.3961253 3.7387054 1.4016422 -2.8791916 -1.4112952 -0.47741258 1.3541018 -2.100264 0.22905162 -4.8216133 -0.3745116 6.4069304 1.3295343 1.1241462 0.89004034 0.3989846 3.3709476 -3.8417206 2.5308862 -0.10965639 -2.8314505 2.2321806 -1.4135243 -0.34338164 -2.2289033 3.8403003 1.6953362 2.439133 -3.5498698 -1.8858529 0.3156258 5.1312437 1.1392398 -0.8273608 -1.151181 0.94227815 5.819952 -3.5063665 1.1357086 3.6350746 4.2192516 0.15092781 -0.46838963 -0.69816285 0.21942222 -0.85759985 1.009506 2.7407393 2.7159622 1.0537553 -3.6747468 -1.4796132 -4.7583275 3.3354921 -0.53782564 0.4681562 3.0916493 3.9002597 -3.0053525 2.448509 -5.933891 -2.0842948 -0.5815434 -0.5600904 -1.5567464 3.755272 2.795288 6.2772098 6.4770937 1.2090304 -0.86644125 -0.4702211 3.0111692 -9.1774435 4.8860674 6.0570283 -1.1200706 3.3792841 5.7989154 -3.8032105 -2.5085042 1.7971635 3.821422 -2.1592934 2.094074 0.47216052 8.615657 1.2362328 -2.6832669 0.78482765 1.2034566 3.6137192 6.0255785 -9.356772 -3.9165933 5.9967 -4.6654634 -0.6548077 0.8129952 -1.0921204 -5.0809565 1.3260788 -0.97022516 1.1474713 2.5005689 5.1940393 8.843437 -0.5997043 -7.1996913 3.5717788 -1.3443497 -3.6646707 4.669177 0.04699257 3.2610557 6.3339853 -2.7439148 3.0300722 1.3685273 5.190874 -0.06526523 1.0463715 -1.6167725 0.60943615 7.7737217 2.1979058 -5.694264 -5.40375 1.7926323 -0.24708526 -4.0807056 0.42245984 3.9057999 2.5128756 -3.009519 -0.21194986 2.0519724 4.188452 2.9882495 7.1023993 0.33371234 -1.2937859 0.22937292 2.4391332 2.9880397 3.1277757 3.7986085 1.0342318 -3.502883 0.42943954 1.6769468 1.767979 0.49753886 -3.8833876 1.1629722 -0.4553128 1.9635669 -0.13674851 -1.801752 1.6469969 3.8141294 -5.730346 2.7814248 -3.3049707 -2.6903417 -2.9254346 5.106962 -2.061609 -1.8542817 5.3773828 -4.1474233 2.9784899 -8.91405 2.296206 -3.0306418 0.673918 -3.3926806 4.080388 0.63184655 1.2677414 -2.196079 -2.2972598 0.4895378 -0.27957955 4.9164567 -1.4701892 -3.384169 -1.9773505 -1.9361961 -1.8754383 0.55553275 -1.4178569 0.6821002 1.9252753 0.071251824 -0.25630668 -3.00524 5.050844 4.4329405 -0.15317112 -0.62329733 1.3893011 0.86574346 -2.487933 5.2715025 -3.5931933 -3.9911904 -3.2588508 1.2243831 -4.686339 -1.1013637 -2.5024722 0.6897049 1.0085139 3.2253516 -3.0500047 4.483028 -1.9376576 -3.669593 -1.6330589 1.5510671 2.4657888 -0.5797577 6.721105 -1.8226813 -0.50068957 2.8920186 -3.0111318 -5.615269 1.8827529 -2.0445857 -1.10806 4.3922257 2.3088236 0.7961878 -0.5373533 4.577708 4.2599974 4.7146487 0.5478877 2.7441742 0.2393781 1.2133181 -2.0374672 2.3770158 0.17710304 3.5844052 2.8419545	12-oxo-trans-10-dodecenoic acid is a monounsaturated fatty acid comprising dodecanoic acid having a trans-double bond at the 10-position and a 12-oxo group. It has a role as a plant hormone. It is a medium-chain fatty acid, a straight-chain fatty acid, a monounsaturated fatty acid and an oxo fatty acid. It derives from a trans-10-dodecenoic acid.
44575672	6.0133014 4.1893296 -2.384325 -4.3357596 -7.3680263 -17.404606 -5.3378687 2.20006 3.5039399 11.894838 14.696724 -13.439657 -4.338527 15.293454 6.6485996 -6.2193975 3.7760468 -5.0250134 -21.328192 12.9971485 -18.752884 -13.85343 -10.287331 -6.128378 -14.230396 0.460668 1.631413 20.827923 -7.5958023 -6.0059757 -1.7127739 -1.427353 -5.49391 13.751698 16.639751 3.2528763 -5.5409575 8.278592 -9.470752 -1.7410052 -6.207426 1.3605881 9.950105 3.3228369 -7.189087 -2.9128656 9.9108305 -4.743622 -6.5805902 13.157548 11.06089 -4.03651 12.04405 4.2499094 3.6070173 8.453622 -4.09651 7.95611 -7.405873 -3.4554071 8.854267 -10.112608 -2.9294398 13.409498 -10.796727 -0.51954275 7.655315 7.7199984 5.682301 -7.271862 -4.2273026 1.9185994 -9.80487 -1.4016258 -0.6123882 -9.102055 -14.066229 16.056522 10.208923 12.869979 -4.032576 -5.382078 -3.5666502 9.773462 1.7752088 -11.141851 0.8052798 1.0240618 18.673113 -3.1669986 4.068794 -2.581644 -9.277144 3.4860387 -4.1205544 8.82756 11.324552 -1.721982 -5.0818315 -0.54536706 -2.7091672 -6.088781 -14.223574 2.170874 6.1183333 3.896504 -12.488237 -12.8343315 -4.0793304 10.883833 -22.950119 1.3060323 5.8303246 -1.9114943 9.965813 -2.7205043 0.83092827 2.1601582 5.616259 16.79772 13.063456 1.8437747 -11.369775 -9.529839 10.231631 -17.593868 18.912355 6.228593 -6.1009235 8.806736 9.322975 -2.7628489 -10.847318 6.2637134 8.269363 0.6494851 15.222939 0.31427068 11.868173 8.732005 -13.493029 0.9673655 -0.7004993 3.0658393 13.522084 -5.7184415 -9.563017 11.360325 -3.6898043 -1.4922907 0.22782663 -6.1597977 -5.7689295 -4.073313 7.361876 -0.30673903 9.370432 4.1124725 8.57345 -1.1759562 -11.223783 2.5195076 -11.706363 0.11137496 -10.20814 -6.3563437 15.468613 3.1341045 -13.476747 -3.0245247 7.16172 9.835631 3.2983196 2.6326077 -4.1629972 -2.380514 10.387229 19.65888 -3.8745925 -4.7334995 -1.7524903 16.43544 -9.262354 2.2677193 5.995478 4.3476605 -0.37695712 1.3297055 8.931683 7.1542654 9.950648 15.421492 7.4340568 -3.173505 1.1546286 -1.9432752 11.384097 2.5997097 0.9868815 3.5952942 -0.059914958 -6.079614 15.234291 16.307667 8.076644 8.089568 3.8617244 1.6316423 6.224997 13.594604 -4.244659 -4.342091 -12.650712 -4.084495 1.240004 3.890594 1.6966144 -5.9756947 -4.0017395 -1.1102389 -0.8260539 -10.018296 -9.125698 5.004342 -2.8634124 -13.185534 -4.890282 6.3412 2.0517755 9.714957 3.004214 8.828198 3.9653504 2.7163644 5.850112 1.4667289 10.768423 0.1750378 -5.9352193 -10.173773 -4.0183907 -3.9785807 -2.6245592 2.2042284 -3.4296892 2.5907652 4.6150794 -0.16420257 -6.66416 -7.184627 3.3002143 5.1247187 0.85339147 4.271761 -4.863164 7.7317057 4.4451227 -9.382128 2.5458944 5.1435504 -3.8596287 0.006180674 -0.57631433 3.8259258 -3.181783 -6.5417356 0.6909267 3.0683193 7.3355165 3.4329958 0.76583374 -6.589848 -2.323656 13.721699 20.351345 -1.8359561 5.648694 -4.3219075 4.292042 -9.544859 -11.486752 -7.1898923 -4.924216 7.29191 13.970788 -14.450957 -7.1821337 -4.987026 15.812422 5.3260474 14.368473 -5.789628 21.937462 -6.5627494 -5.327457 -17.281782 -4.3413405 -2.3672698 10.074152 5.1675453	Halistanol sulfate G is an organic sodium salt that is the trisodium salt of halistanol sulfonic acid G. Isolated from the marine sponge Pseudaxinyssa digitata, it exhibits anti-HIV activity. It has a role as a metabolite, an anti-HIV-1 agent and an anti-HIV-2 agent. It contains a halistanol sulfate G(3-).
53483955	0.490499 5.1257534 -1.2723564 -4.3912845 -3.3554163 -5.652593 -8.450886 1.4538043 -4.6782293 4.5126014 12.426206 -7.6051593 5.0913906 10.45238 6.257759 -5.3295393 5.539831 -0.81294954 -11.314701 4.1683083 -1.8876157 -3.141979 -0.0907909 -7.199634 -3.7640564 -1.7458248 1.9878222 12.936518 -3.1279309 -6.4290466 -0.7634162 -0.99325037 2.7036285 3.7089984 5.401127 6.1316853 2.9994173 2.1287029 2.5109296 -0.37936237 1.032902 2.6274254 0.025363743 -7.5255437 0.7168299 -1.3035544 5.9717054 -5.2500515 0.8206011 0.8816091 9.027503 -1.1403236 1.5651335 5.33424 -1.4667737 -0.16136155 -4.0651298 -3.621607 -2.3761263 -2.2826655 0.32647657 -0.46411803 -1.8330091 5.2025223 -1.4908276 2.5513456 0.9134795 1.5324373 2.0125394 -1.9815322 3.9835277 1.2262592 -6.413799 0.16041963 -3.6938941 -3.2627184 -8.753882 9.804044 7.5125084 7.5783615 -0.8094464 -3.6097603 0.7955509 3.737553 -0.22644933 -2.4873018 -3.5100574 -5.402007 9.056762 -3.2888646 -2.5255728 -4.912449 4.1601477 1.2836268 -0.21121751 0.2617513 2.0700908 -0.27238512 -4.4560905 -0.17926766 0.89481395 -6.543002 -5.140175 -2.7586076 0.6004339 4.0846763 0.9351412 -6.1788363 4.629703 0.42189866 -2.9503663 -1.2429576 -8.524163 -5.258632 4.1047416 -3.7303252 0.01806768 3.9751136 2.4303699 7.374772 4.83056 -1.2752337 1.5532231 -1.8458785 8.32708 -11.466232 6.6028433 4.997411 -2.6629312 3.2180169 3.3283153 -0.4946022 -9.469134 2.260398 6.938299 2.2246299 -2.5214932 -4.615937 5.504247 8.942879 -1.8278998 0.001184836 -2.0449195 5.2436767 9.645462 -12.400617 -2.8932505 2.9278023 -5.0959415 -1.6310077 3.5647273 -4.04651 -13.192902 4.7297378 1.1656613 -1.098057 0.31526047 1.9927044 5.1514153 -8.870562 -5.2351174 2.6495423 -0.7369641 -4.4357367 8.829868 -0.25785416 7.096277 9.314389 -5.0212693 -2.822661 0.33172512 5.951481 4.1483245 1.7192634 0.018413186 -2.570012 6.9810524 2.0331023 -4.981436 -0.43889463 5.539288 -1.3724612 -8.864778 -2.9493372 1.7227426 0.043887347 -9.9615965 2.8151662 -1.3810294 -0.46764237 5.543263 0.9711509 2.6965501 -2.2497098 -0.05071835 0.59533995 6.930218 -3.9181595 1.7643708 1.1998851 1.8556696 -3.7869153 1.0238733 4.140741 -1.2962894 -1.0863008 1.6794693 -4.790515 7.273808 0.60332406 -2.6532612 7.071345 4.5649977 -0.91900194 5.3414702 -0.7029846 0.05049207 2.1144922 0.28187662 -1.7592487 2.4977956 -3.503682 -7.9785957 -1.5726984 -6.503247 2.9447432 6.8645787 -1.478418 1.273034 -2.3503842 3.196071 10.813284 2.3856974 -4.176125 -1.8229458 -2.5175292 -5.113318 -2.020949 -2.4942663 -4.230429 -0.6452991 -3.1927752 -2.5851965 -1.4810798 -0.7663148 1.2299438 1.7796919 0.3590948 -6.0294943 3.3494978 0.93437785 4.901729 4.763959 -0.9417095 -3.0645592 -2.0208488 4.8474603 -2.6276615 -0.58866936 -7.5771627 -0.85639954 -5.950856 -7.1789255 2.8469388 -7.029513 2.8694296 0.36343533 2.3418906 1.5397004 3.1837351 0.78447723 -4.955969 3.1979792 7.5296345 4.547857 -2.114186 3.603058 8.689223 2.6109116 -0.92101806 -12.188446 -0.351803 -6.8322673 6.8185363 4.058052 -1.3254678 3.455081 0.5094419 5.2341576 3.061008 2.781334 3.1365633 4.7136083 -1.8434298 1.9858476 -4.4186344 0.6532709 1.4969293 0.85795414 4.5804615	Asnipyrone A is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4,a methyl group at position 3 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite.
15942889	12.073797 25.478859 2.7673151 -9.56782 2.2829142 -33.494987 -6.1782393 15.259105 9.381268 21.106264 18.793777 -21.776302 -4.320587 18.712917 7.299812 -4.7938595 17.241722 -5.488073 -43.642887 21.176012 -27.399755 -27.420834 -27.292871 -17.700386 -26.389055 9.9756775 7.5275626 32.22882 -7.1068892 -19.998482 1.6471952 2.961244 1.4047018 23.473978 32.20694 6.464883 0.7586958 22.17584 -6.4277873 2.6456137 -19.302122 2.038162 4.044515 -7.8706264 -21.886503 -2.7900229 9.876151 1.2810553 -3.1486366 18.286879 24.755764 -6.0226426 17.865679 7.6772246 22.873825 0.27782324 2.4675138 7.017775 -9.649885 -13.986924 10.740073 -19.819183 10.112994 28.492897 -10.581723 -4.125498 9.171762 8.675502 6.409718 -1.9765801 -5.5731277 12.474326 -29.163027 10.282508 3.0040197 -3.2002692 -23.666595 17.539282 8.595229 10.690978 -12.397639 -10.146963 -2.9084666 17.597898 4.050069 -11.756902 19.535206 2.294924 28.510511 -14.578477 0.34937376 -4.0468864 3.5637496 5.5132813 -9.52946 5.1783566 14.2588005 -0.5557574 1.2139785 -0.896692 12.2387 2.0999486 -21.137285 -1.3237374 8.186214 1.8045597 -8.592784 -5.2817144 -0.104255915 30.384012 -27.453367 -2.9462 -3.8954897 -2.833374 21.98788 -11.56877 -3.7315114 3.7540152 20.541096 20.948492 20.834099 2.384035 -31.354435 -2.0352604 17.164898 -32.408524 39.69312 19.865505 -11.891229 26.736788 16.890583 4.612008 -28.184921 23.232557 35.934174 1.2572421 13.760121 3.9036927 35.278038 23.700848 -8.961669 -3.9572058 6.1073475 19.920666 29.854956 -25.274118 -14.704369 32.12399 -29.606691 4.789916 14.43889 -1.3409387 -31.165066 6.20893 -2.6897373 2.5506852 28.375257 25.610266 30.763565 -15.322614 -22.910002 1.4340639 -29.127705 -13.898194 -5.1250033 -13.4717245 42.158722 14.955589 -23.284107 -6.6952715 5.03534 16.792067 13.712568 -3.4984272 -2.486641 -10.395673 26.427094 21.626724 -5.580136 -2.9279168 -1.8050551 3.1927598 -13.457922 -0.1617361 19.667095 2.252364 -1.1845567 -7.7210035 6.9120865 2.911778 23.044918 18.882832 7.6983314 -12.048954 -1.6357107 11.750976 8.7624235 -2.098564 0.16574343 3.0350802 -2.6713529 -7.5070357 19.01761 23.546507 8.0187025 7.364414 6.1062346 -4.210747 14.654744 20.051624 7.114009 1.9446591 -8.695946 -1.273488 0.17154348 17.437727 -3.9179118 6.135312 11.690877 -3.32775 -0.7981974 -17.106045 -10.754436 10.163216 -16.765692 -19.182474 -13.498833 4.0172873 1.5170997 5.0999484 2.364552 11.626265 -4.25963 -2.978419 1.1768138 5.2358513 23.215958 -2.9297872 -4.7526426 -13.737911 -1.567202 -0.2496707 -5.0476108 -2.2089934 8.338557 -2.1416304 -1.65287 -5.86743 -6.3416767 -8.690051 17.91709 9.03167 0.993595 4.801907 -1.4902496 17.09843 8.413616 -25.73637 -6.089295 3.9720132 -9.826166 -7.2541146 -7.7893696 -0.4845156 3.2577007 -6.6905575 11.461391 0.5987932 14.415324 -7.7623153 -1.3165693 2.8364139 8.804567 0.87832963 33.117397 6.24829 -3.4474828 -16.648254 -1.8586268 -3.768587 -4.3118086 -10.354254 -5.160955 1.5846089 13.591373 -19.938911 -12.793127 -9.461756 18.882406 -2.1072984 15.619723 -7.7681766 29.656446 -7.054441 -3.6524608 -31.490808 -1.1159525 5.259748 9.7305 11.626003	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA is a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has R configuration. It is a conjugate acid of a (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-).
23938	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Palladium is chemical element (nickel group element atom) with atomic number 46. It is a nickel group element atom, a platinum group metal atom and a metal allergen.
9807563	9.996611 10.134514 1.4981385 -11.68617 -5.490168 -5.534711 -11.363864 4.3042808 -11.476766 12.073646 21.078468 -11.315452 9.947902 7.6520753 4.065568 -8.653919 10.899897 5.53221 -17.137627 1.9429876 -1.7932223 -7.4753246 -2.7983081 -14.350535 -9.856152 5.265504 6.2493396 23.85612 -7.5184646 -12.302919 -0.032826237 -2.8740237 -3.8332875 7.2611704 20.016562 8.410408 1.1032714 10.315988 -0.3462567 5.627654 1.2804333 -6.92483 4.2942433 -7.565831 -8.307588 4.116902 -0.6928899 -0.24651101 -2.43212 3.3558464 13.533709 2.2539222 5.816889 7.9966335 2.8354287 -3.6311345 -2.8506315 1.863713 0.6642105 -4.586809 3.754447 -9.691956 -3.3593678 18.125683 1.8152609 3.38063 2.2847736 0.919385 8.664629 -10.642366 6.219782 -1.7332464 -13.332273 1.2533282 -3.1006727 -0.2648728 -8.153173 14.568299 8.678471 5.528452 -8.842149 -0.89653516 0.49575925 15.270087 2.5784926 -1.8961015 -3.546476 -3.9950173 18.807386 -10.552515 3.0658834 3.749847 10.1786175 1.1522455 -1.5705733 1.8545793 2.0088816 0.25614735 0.65310013 5.201451 7.775727 -5.793599 -9.335204 -1.5624865 -8.461336 9.4704895 -1.852406 -4.2856874 5.167662 10.310657 -6.9503026 6.661851 -15.907006 -9.187815 1.4307306 -3.5860462 -7.340024 8.220292 9.115665 17.42463 15.963649 1.106087 6.2802973 -0.23923464 11.212316 -26.229202 14.011763 13.629628 -2.54662 14.399584 10.797176 -7.9011545 -13.155488 6.046248 12.659213 -2.586228 3.4334881 1.6592757 21.409569 11.159174 -6.513136 1.3395166 0.67605555 7.8221636 11.094268 -27.79527 -10.030928 13.409239 -11.108343 -2.574633 -5.791762 -1.8864158 -15.597348 6.5049224 2.030391 -2.4016829 1.4010175 14.439636 20.839998 -7.812713 -15.060169 8.925885 -4.562754 -9.93519 7.3094835 2.5992103 5.535159 16.905567 -7.8577194 4.926481 3.2302318 15.585881 -2.7211726 6.491486 -5.8608894 0.18748637 13.821161 8.046388 -10.50622 -7.299508 2.2876267 1.6222657 -11.589934 -0.8656574 7.699387 2.536941 -10.014098 2.047347 0.84194785 6.860824 5.184879 17.044945 4.2046747 -5.2020664 6.3968406 5.622701 11.246362 0.39776498 8.649656 6.3602176 0.81022155 2.301723 4.093007 5.660252 0.43578202 -5.792149 4.5648317 -6.5323186 5.399904 -1.1662874 -5.711044 4.02189 8.535877 -11.614758 7.010656 -4.78743 0.14972052 -8.393645 8.526172 -0.8027916 0.4007372 10.775524 -11.948607 4.492994 -19.166954 5.835035 -5.469542 -0.07084829 -3.524985 8.504295 2.527061 5.023054 -0.8855092 -10.249883 2.886051 -1.0967838 8.624023 -5.9816976 -8.560867 -11.051469 -5.2740145 -1.1840472 0.06862417 -4.2553844 -2.5364182 7.3481946 -0.46321613 2.5677474 -7.128019 11.699084 7.164955 2.3712606 -0.14008173 0.95851433 2.6460686 -4.7417493 11.794466 -5.8172693 -6.8168173 -8.8040495 -0.0744569 -7.655328 -8.966893 -4.720304 -1.2674087 4.617956 7.6167717 -2.6205072 10.406451 -3.3625698 -6.444237 -5.921942 1.9506602 8.272366 -3.5122533 11.769583 -2.940083 4.146153 8.239653 -6.2274914 -16.167814 8.515546 -6.792195 -0.0080809 7.7140746 5.9776354 -1.0943415 -2.7775445 11.234542 12.6982565 8.834578 4.804899 7.996786 2.7280176 1.276617 -8.404652 4.2040977 2.398082 2.6259224 6.411152	All-trans-retinyl linoleate is a fatty acid ester formed between linoleic acid and all-trans-retinol. It derives from an all-trans-retinol and a linoleic acid.
5362129	4.449141 7.5812106 -0.6442487 -7.254246 -2.2038517 -10.428814 -7.4642467 3.1289375 -5.0163355 4.1612573 5.999613 -7.3991795 0.89941126 2.6785507 -0.9388161 -2.0628924 4.2479463 1.264225 -6.7864294 6.67111 -7.2507544 -1.3793156 -5.285088 -7.9383664 -4.8141613 -0.42575684 2.2277465 10.571407 -4.377532 -5.7781734 0.26301527 -0.99286526 -0.9754517 6.3987594 6.3023944 2.1524725 1.9284215 3.8145816 -0.21690305 4.3237963 -6.090953 2.1154997 5.041868 -0.8561788 -6.9996867 -3.423372 4.014107 -1.6322306 -2.1202912 4.771916 7.957644 0.18388984 0.84057707 2.0185368 1.707631 -0.12600216 1.0548137 -1.0175525 -4.722818 -0.18861698 0.35009748 -5.425048 1.8752987 10.310553 -3.6482635 4.097828 0.5370007 1.8259804 2.8871818 1.1499846 -2.1895142 6.0662766 -6.63893 1.0137572 -1.9440738 -2.923639 -6.2416654 7.0964894 2.4856052 8.893455 -6.352383 -3.255282 -0.16722468 7.575249 1.8831598 -7.6877165 2.9649892 -0.20577873 12.121763 -3.2813816 0.10242239 -2.3487477 -2.6081653 5.1458564 -2.0963447 3.687343 -1.8920953 -1.1950606 -4.6339393 -0.22363973 0.10736413 -2.928059 -7.069719 -3.0411658 2.5062013 0.6379649 -4.332637 -6.19539 -4.5251184 7.806622 -3.28355 -5.168252 -3.585156 0.9378047 6.0830975 -6.7265015 2.9032166 5.7240233 4.8583136 6.209724 2.005812 1.075218 -5.5506225 -1.3277119 7.357521 -10.774353 11.69928 8.845462 0.39518112 3.181488 9.652824 2.2497792 -11.118197 8.023442 9.201586 1.0134301 0.06729028 0.43903655 8.063813 3.7310433 -3.128689 -1.0062792 1.0327226 4.8579807 9.621715 -9.6669 -3.5974338 7.333428 -6.0250525 3.981934 4.6603146 -2.2881606 -7.867199 1.8471506 -0.36671674 -0.27982533 6.27426 4.0666404 7.293574 -5.779682 -11.352536 -0.92475915 -7.4855804 -5.9016557 -1.7953945 -7.31142 16.130934 6.6086597 -6.247834 -1.9212065 -2.4658604 2.5045817 4.7089796 2.8956757 -0.4187092 -4.7985964 7.6211734 8.992211 -11.205998 -6.781132 8.13062 0.86090213 -7.181721 2.751749 6.766675 1.3309381 -3.6449528 1.2637591 0.08361986 5.17792 10.170145 4.8443284 2.2206826 -5.588183 -3.460172 -0.20064855 4.3170276 1.9422145 1.6121188 2.0257246 -0.13947085 -5.207056 2.828255 7.2179837 1.2219216 1.269713 4.8848853 1.9218284 4.393389 7.9067817 1.5146289 -0.04844436 0.077732176 -0.90500563 3.932312 4.608086 -5.1156564 -3.4057543 1.5051637 -0.9114948 3.239559 -4.39513 -6.461863 -0.9685823 -10.195055 -0.95269465 -1.9326156 1.3001224 -4.6073713 3.3400464 1.7146611 3.1524324 -2.0909507 -1.8226147 2.3221412 4.4437113 3.6797683 1.2547815 -0.99421847 -0.9132509 -0.56247956 -3.7076287 -3.2593184 0.29298273 -1.9871436 -4.5725384 1.6135992 0.17886242 -7.4453125 0.19240636 7.2508807 5.4831657 2.3498878 -0.014511749 -2.6636553 2.986575 5.9649644 -6.7636843 1.0329686 -2.2980957 -1.9583199 -1.5024205 -5.6601605 -0.44054604 -3.0976036 -1.6573842 -0.40778065 0.5044513 6.3358917 2.2715597 -0.99603873 -2.6595247 2.4826796 5.9267974 11.592296 -3.8073134 -0.6279522 -1.2959422 -3.8048925 -3.5713506 -8.0025 -5.2146926 -3.46282 4.137938 4.489167 -3.31533 0.9154613 -3.4676788 5.26599 -0.5738037 7.295127 -0.9861025 10.140258 -4.23078 -1.0813959 -10.48073 -0.2653238 -2.3515625 2.413527 6.3739367	Ramipril is a dipeptide that is the prodrug for ramiprilat, the active metabolite obtained by hydrolysis of the ethyl ester group. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug, a cardioprotective agent, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a dicarboxylic acid monoester, an azabicycloalkane, a cyclopentapyrrole, a dipeptide and an ethyl ester.
6185	6.0082526 8.06769 -1.8232874 -2.632683 -6.086905 -7.1602774 -8.213599 -1.4885961 3.026485 10.171113 10.182201 -7.6022754 -2.946208 13.817254 3.938672 2.32921 14.5925865 -1.4912729 -11.177627 7.234778 -4.972306 -12.1496 -12.754671 1.6378953 -10.669826 0.632247 -0.476396 16.252644 0.26217046 -6.7903094 2.3178298 0.48433876 -1.6703522 6.1954403 13.145465 1.1801543 -1.0796543 7.3927956 -6.16391 0.26480272 -8.519747 2.947608 15.677338 -0.71080375 0.71980834 -1.519001 3.175887 -3.3854568 -5.8936644 3.7566457 8.277026 -6.619581 4.335982 -2.0369997 0.9358919 10.1252775 -2.6082942 8.948441 -2.2776322 -0.54434276 9.160644 -8.290653 -5.497157 14.055372 -4.0037036 -2.8569093 3.1027975 4.828844 2.0649095 -3.7297301 -5.44069 0.24051261 -5.0028553 0.19173966 6.307751 -4.461108 -0.94112796 14.664664 5.278825 6.184739 -4.1324916 -3.8739586 1.1722717 10.119574 2.078507 -10.028681 5.5555496 -5.9921865 15.078632 -5.670578 5.495803 -1.4192905 -5.4028616 1.2977242 -5.639015 6.5349045 -2.0077944 0.9252676 -6.77983 -2.785434 1.6132985 -10.669901 -11.409513 -0.14677057 9.764196 5.1170874 -7.2546372 -8.8757 -5.7222085 8.4791 -10.252364 4.123806 7.3814783 -0.3670135 11.847419 -5.8703914 -2.7506323 -1.7249287 5.971903 8.086157 2.0586412 4.397531 -6.2437477 -1.9849173 9.429702 -11.931721 9.442194 5.4169893 -5.371218 8.030598 1.1301786 4.0039277 -11.947836 1.6273954 11.841217 4.4642425 7.795577 1.6839948 9.808868 8.032255 -4.38739 0.24460709 1.2938468 4.8498006 -0.71884376 -4.84113 -7.56036 5.564282 -3.7382612 -1.6272886 -3.6468527 -0.97419864 -7.881267 2.5774267 5.547592 -0.27383718 7.1494 3.549938 5.600357 -3.3314152 -5.62988 2.6157691 -7.08181 -3.1379843 -11.630435 -2.8525186 12.366243 0.9382294 -6.884113 -5.503923 -0.8043778 4.4620514 2.550195 -1.4816288 -3.7031958 -1.6011357 -0.03135988 7.628719 -2.1188867 5.2149515 -6.4335546 4.9458303 -12.331811 -1.0117843 5.5427155 0.07817452 -3.6058211 1.554253 2.329783 0.8382263 8.905665 5.930021 6.447827 -6.2754493 2.8578799 3.1712122 11.37274 -1.8892907 2.3155987 5.150571 3.3767333 1.0015211 5.0552998 8.839373 8.199642 6.969266 5.6315813 -1.3994422 3.5055652 8.181069 2.3197527 -1.472013 -5.8038716 -9.070326 3.6218648 0.7457181 1.911009 -4.80956 -2.4632325 3.301345 5.924721 -6.7348495 -3.5262601 -1.3056471 2.9272437 -9.943237 -2.56043 0.53177667 1.546924 5.2696023 -2.2295175 -2.300384 7.866815 -0.84978306 2.1622021 4.2772007 0.21405886 0.84623814 -2.5717032 -11.299734 -7.381975 -3.8831353 -8.004791 3.5444083 -6.033598 -3.761535 -2.1191487 7.1918616 -4.315339 -6.0709023 4.5599756 1.1328734 -1.075997 5.1919823 -0.43877977 7.2524724 4.534405 -3.1686332 2.7698548 1.2248964 -8.24815 0.19637586 -4.5368543 0.6227324 -6.684778 -6.8308797 2.5477605 -2.1477919 5.135934 -1.0063329 0.14012268 -1.3735055 -6.9825735 10.101626 9.137126 -1.921869 -3.2664316 1.0334553 -3.7144506 -7.652644 -13.971255 -4.681228 -1.6868333 3.2821503 0.37557912 -9.705346 -13.563402 -0.5537118 10.647805 5.213414 2.1264937 -2.9405684 15.096015 3.020307 -4.151215 -12.091241 1.9884341 -4.9320626 3.400969 8.000123	Strophanthidin is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a 19-oxo steroid, a member of cardenolides and a steroid aldehyde. It derives from a 5beta-cardanolide.
136047354	-1.9835889 28.15147 -1.6802044 -10.596476 0.0940393 -31.969704 -8.105642 17.269571 6.496004 3.9345777 15.998734 -28.011595 -3.2345665 22.480862 3.1585045 -8.353852 4.3559413 -0.63914454 -44.594803 18.958582 -23.897444 -21.119585 -16.850117 -19.615305 -16.498735 4.754811 2.1649086 18.365534 -8.871335 -23.197802 0.6202627 -5.226405 7.524073 21.585209 20.405891 14.256732 0.14732926 15.917252 -1.009103 4.957188 -10.31647 4.4072056 -7.3069897 -12.364129 -21.751312 1.2273023 9.743449 5.183246 -2.2080634 15.289477 24.468777 -0.13527316 8.696922 16.424013 15.993257 -6.73247 1.8795134 -3.789625 -11.977528 -9.521831 -2.5051026 -11.270923 14.077667 16.154078 -14.780215 4.1216283 9.437696 8.025962 2.246415 4.150204 6.6247406 12.058217 -21.550394 3.325918 -10.108197 -0.7261637 -21.072592 16.9565 11.381582 18.800564 -11.890324 -18.994608 1.8262165 11.798837 1.2416894 -7.520668 11.502338 13.506898 22.421232 -11.648533 -7.278927 -9.484081 3.7523773 5.8039656 -3.5627115 7.8788037 10.297164 -3.6940253 -6.5621834 3.6929772 5.41801 1.7393222 -23.731344 -8.848502 6.8246703 -7.1666985 -0.032821074 1.3356423 0.002243869 18.451288 -16.464853 -12.242627 -14.093915 -3.9360454 20.422169 -7.8943353 0.5820776 6.688134 15.900728 20.109962 17.431713 -0.38222176 -34.439373 -5.14449 17.718346 -21.500212 37.27752 25.828518 -7.294818 16.08286 19.210674 5.344296 -27.862871 18.373812 38.985638 1.5834407 4.1639385 -3.3006957 34.950054 17.906683 -3.807089 -8.8774395 3.1865997 20.957458 36.663727 -22.259577 -9.147059 25.719912 -23.172129 2.8139806 21.06188 -0.39758238 -41.290897 4.422036 -3.5568023 4.244836 30.275251 17.684515 22.006218 -17.456497 -19.137678 0.01538619 -27.043968 -13.740211 11.819369 -21.087574 44.391037 12.472412 -13.382333 -1.0967634 3.5788436 8.060001 18.700542 -9.814983 1.2632159 -7.4095693 31.128506 14.973913 -7.177082 -7.696412 4.200487 -6.2147517 -14.758097 2.095167 20.493427 -1.2169915 -5.259545 2.9532838 6.486247 -0.08253774 26.519272 13.472368 3.7023473 -9.877511 -9.491597 5.742609 4.536977 -1.9998895 -4.766261 -6.588514 -6.360102 -12.4006405 11.839987 18.107779 6.729016 4.833575 4.728854 -5.989025 17.974272 13.052669 8.870454 9.360861 1.3389642 10.511383 7.9166803 13.601349 -7.858254 10.939637 11.290332 -5.762847 -3.4054816 -20.428059 -15.67851 5.602196 -26.595043 -9.393216 -2.3619585 -4.0020757 -2.2654824 -1.801659 0.56854665 16.48279 -8.425436 -4.8952384 -1.0261645 -2.0520358 16.948938 1.0572366 -3.6609766 -4.0212455 5.5626225 -13.142997 -9.483928 -5.7909336 14.449473 -6.7034707 3.5146565 -5.8119516 -7.3268743 3.496122 20.660616 11.242027 7.1577163 8.934022 -6.6888127 5.995992 9.766505 -21.61445 -3.486524 -5.6112676 0.7218447 -14.984233 -9.067025 6.9452157 -2.5035512 0.5979315 7.5179677 2.7595289 10.39406 -6.0862317 4.2742887 4.5842357 6.145772 6.2291718 33.779716 9.351707 3.7067013 -9.3624525 -1.0064732 -0.19544874 -7.053298 -11.254044 -4.7112665 8.038976 20.433748 -10.879806 -1.8870449 -4.754738 15.681518 -4.143947 14.380058 -7.2105937 27.14341 -17.948359 0.8392069 -19.028122 -5.374634 2.3415334 9.888619 10.4244795	Coenzyme F390-G is 8-OH guanylated form of the deazaflavin coenzyme F420. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin and a guanosine 5'-monophosphate.
44155973	1.6118885 4.4868946 -2.5937028 -1.592025 -1.0150096 -6.1492925 -6.2552924 -0.309888 -2.587731 2.6789122 7.3335686 -7.626718 0.8127732 11.745548 5.0339556 2.2698905 7.7870984 1.240724 -8.373302 6.516265 -5.2110963 -3.1052306 -1.140371 -5.382391 -1.1598717 1.2653568 -1.2325944 12.010346 -1.2332925 -1.8566682 0.9479755 0.29791725 3.6597629 5.279655 4.5342884 1.9886783 -0.29656038 1.3177559 0.56597126 -0.94814557 -4.2421746 0.97384095 3.4032404 -4.990665 3.1332412 -4.0582094 8.114592 -5.676002 -0.15529458 5.7084913 5.708527 -1.1034224 3.021511 2.575181 -1.3388387 4.4792295 -5.158429 -0.41338098 -3.938531 -1.0128961 -1.2391729 -3.8853528 -3.8555496 3.0469153 0.06521738 -2.039261 0.5921389 3.0004878 -1.7255509 2.7768183 2.1190596 1.0666506 0.93728137 -0.7111313 0.76229507 -5.2922378 -5.4018774 11.795061 9.564245 7.122488 -0.8637161 -5.39891 -1.3566775 3.7229578 3.168144 -4.47891 -0.026172787 -5.9421425 14.323032 -5.73447 0.51692253 -6.891619 -3.164319 0.51201034 1.0794678 4.6151395 -0.8933733 -0.99851847 -5.2226257 0.18484381 0.93786544 -10.299281 -9.200286 -2.224869 7.3229027 2.046476 -4.2929664 -4.8573604 -0.5457226 2.817806 -4.696171 -1.5035186 0.853651 -0.14709693 8.657879 -5.4252796 0.9318185 -1.5160736 4.440021 7.1595345 3.1653974 0.8770037 -4.860388 -1.5105147 9.603204 -7.749656 7.160936 5.4009376 -4.652995 4.3951473 2.9762602 2.454622 -11.839283 1.7035086 10.766293 5.417217 0.88583237 -1.8415103 3.7589076 7.7643104 -4.837647 -1.5003628 -1.172152 5.378874 5.5398593 -5.045035 -5.129181 3.2851186 -4.790239 2.910288 5.158872 -3.0783134 -12.149555 3.1156738 -1.5984187 0.61775607 6.4493113 1.1519369 0.81295526 -6.7324567 -4.1309385 -0.2610693 -5.9275813 -2.9197075 2.9351828 -4.9549327 10.147751 4.2555428 -1.4488341 -4.7497854 -3.1174216 0.63454056 5.1434293 -2.103912 1.1669242 -1.9128834 0.08068289 3.6472843 -4.163135 3.8137133 4.7572675 -0.22981095 -8.0611 -2.3795424 5.291188 -2.8670192 -4.1516604 1.8279582 -1.2347859 3.2653408 5.3944035 0.21379566 4.541731 -1.9197322 -6.80411 0.96230453 4.4982996 -3.6851492 -0.13980906 0.3021433 6.3771243 -5.861184 4.7005115 3.3490238 2.3879008 2.3557186 -1.2385026 -1.8823147 2.7439103 4.367863 -1.0351453 5.0927277 -0.62284994 -0.6304173 5.64938 1.0848213 -0.46427953 0.11790076 -1.3565528 -2.105452 6.2568283 -8.56052 -4.3762646 -1.6802378 -3.8524463 -2.5899494 4.421164 -4.098552 0.49200287 -2.9185066 1.4156108 4.633778 5.045859 -1.0538418 -2.0009787 1.790131 -1.7789316 1.518 1.5799553 -4.1717296 -2.8428564 -8.064003 -5.8721595 1.4900151 -2.1557379 -1.4696939 4.4293594 1.0575334 -2.5963523 0.6214634 1.6805207 6.2192774 5.5509143 1.6770792 -3.5002475 1.5967214 3.381228 -5.836662 0.85217094 -5.3950276 -4.0495605 -2.3959243 -5.621104 3.2062595 -9.439438 -2.7858849 -0.6615922 0.04494965 3.3742104 5.68946 1.932678 -2.4124293 -1.3086463 10.501106 9.641162 -4.713643 2.186483 1.9318843 -0.38524324 -3.94076 -10.858886 -8.000606 -5.8325915 5.639941 4.756324 -8.116242 -0.50981516 -2.4866 7.239449 1.83873 -0.40058395 0.24053976 7.742286 -2.0473366 1.4488562 -6.609817 2.6747315 -2.7326875 0.6340833 5.6636677	Juglanin B is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite and an antineoplastic agent. It is an organic molecular entity, a member of methoxybenzenes, a member of phenols and a secondary alcohol.
6604124	-0.26886702 5.4869094 -1.6566746 -7.0222077 2.9664578 -6.819523 -5.581918 5.0628796 -7.7095013 2.2432637 7.6392813 -9.491046 0.9321857 -1.4480056 0.0947075 -3.9561934 2.1533332 0.8910835 -11.974437 3.8868482 -8.354709 -5.902448 0.5586812 -12.433184 -0.5895252 5.081182 0.90634274 8.167725 -2.9763465 -9.294487 -1.3252227 -5.797522 2.4968944 10.48167 2.7458203 8.202066 -1.1428814 10.089278 1.0061839 6.39374 -4.472432 -5.322379 -0.51139826 -5.579018 -8.196177 -0.3590936 3.1224043 -2.5633724 -1.8978006 7.2664557 7.3240304 2.3675666 7.104364 7.958101 5.167009 -1.6180352 0.44802064 -3.8404675 -3.4340873 -2.350822 -1.4173602 -5.17747 4.7162256 10.224579 -0.6687815 4.071139 2.269214 0.6605259 0.7023069 1.8611125 1.0835289 2.8607492 -6.1002727 2.443186 -4.339507 -0.9247013 -1.335367 3.759751 7.7011776 5.696057 -3.8121476 -4.2733765 -1.4408245 4.723062 2.5209308 -2.5015428 1.5163687 4.4546223 10.765802 -1.2448554 1.1630763 2.8335319 0.7125829 3.4144874 -0.3051745 2.3351283 0.0061790645 -0.40665075 -0.7989251 3.7843843 3.174867 0.7535285 -7.603343 -3.2512584 -3.3117652 2.6650453 -0.23393334 -0.50093305 0.12989159 8.424215 -6.067896 -2.2819557 -9.231609 -3.3732674 1.4736547 -2.719538 2.4735045 7.6531 0.91824144 8.754283 7.739039 -1.7991418 -5.981767 -2.4644 5.920327 -10.184548 9.773566 9.402476 1.0632017 5.24722 12.174389 -3.9381866 -10.794426 9.4409075 8.285555 1.3582953 0.19313866 -1.4870657 12.550264 1.4650072 -4.5760784 -0.7368246 0.09073705 3.5778098 9.095257 -14.754771 -3.7360032 7.4338694 -8.967807 2.1409743 4.899349 -3.1774614 -9.452192 3.351747 -1.8405877 -1.5114193 9.035015 3.387509 7.5174713 -4.9200826 -8.983246 0.11056376 -7.3980355 -6.648989 5.771872 -4.8880076 13.101857 8.958166 -8.073879 2.7555833 0.84520125 5.5238004 4.675598 1.6557679 0.7630669 -4.6941504 12.204636 4.862257 -13.06094 -9.883214 6.6654496 0.8096154 -7.545702 2.367722 8.512599 3.9703956 -7.3427215 4.856266 1.6811385 5.588971 8.87589 7.743165 -1.657933 -1.4697433 -3.7975364 -1.7931504 4.750366 2.8927722 1.5391264 -0.66526026 -2.9808745 -8.15051 3.0893376 4.8275723 -0.17681721 -3.5706205 2.1550589 2.1639924 3.1985097 3.032903 -5.4371233 5.751459 7.625942 -5.3308287 6.658423 0.8145393 -8.960205 -1.910727 3.335992 -1.3934435 0.52817285 -0.6079635 -8.660132 3.4243016 -13.131773 1.3187402 0.78413695 -2.5435913 -3.0873756 1.2068298 3.7194788 5.193295 -4.717678 -3.9446023 1.106664 4.7815037 5.86141 -0.0013185441 -3.4583917 4.2052345 0.8444444 -2.8199453 0.5065619 1.2248212 -0.6764847 -2.9359896 6.246946 0.2611639 -8.412656 3.8148103 7.5784025 2.6939826 1.6463401 1.5860558 -4.2898693 -3.896314 8.830235 -3.5877624 -0.75099516 -6.875637 3.810882 -4.2910495 -2.6757247 -0.2231399 0.118297175 1.4958215 1.0861583 -2.0260952 7.4301243 0.22993247 -1.3147182 -4.534001 5.3229165 7.5464125 9.326113 -1.2800261 -3.184328 2.4100866 1.0225857 -2.2532792 -11.14539 -3.573295 -2.4148476 2.9453132 6.5981183 3.1608098 5.4338994 -2.5964704 4.8728614 -0.088489026 8.860433 3.1736941 6.444428 -5.3115053 4.119237 -8.102936 5.5623083 3.362328 4.7884946 5.150553	(S)-lorglumide is an N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine that has (S)-configuration (the racemate is lorglumide, a CCK antagonist). It is a conjugate acid of a (S)-lorglumide(1-). It is an enantiomer of a (R)-lorglumide.
2723	0.8035712 2.1120548 -2.285136 -2.4943423 -0.12622851 -1.4341673 -3.2779617 1.2079482 0.31079555 -0.4942533 4.373775 -4.3848567 0.6343199 6.6343155 2.1898775 -0.25860175 3.4992943 -0.97659004 -6.499491 2.2811427 -1.2718146 -3.1253772 1.0266106 -1.7861642 0.9680208 0.18415673 -0.5419421 4.0023146 -0.43048894 -2.3202505 0.030755106 -0.53812647 2.887216 3.8511872 0.028892867 3.6434517 0.52677685 1.334189 -0.05693935 -1.1313405 -0.61954486 0.4962606 1.5145782 -5.1742597 -0.015876725 -0.22595572 3.9148371 -2.483845 1.8462764 3.2697973 1.9965643 -1.0509896 1.4581221 2.4991436 -0.14904171 1.4333552 -2.7389832 -2.7024963 -1.878375 -0.11767277 -1.1621877 -0.022890314 -0.0010544658 0.23786059 -1.4328876 -0.48058942 0.10863471 2.8300066 -1.1467172 1.5742563 2.1211917 1.6741252 -0.71628994 -1.9170161 -1.0096965 -1.3886044 -1.9002466 2.866276 5.611337 3.6490204 1.3023791 -1.49966 0.55510795 0.41646183 -0.59792405 -0.58301985 -0.030612545 -0.59903824 4.0154176 -2.4031162 -1.1254871 -1.372916 -0.04482767 0.4965995 0.14809492 2.1877863 0.07606394 2.5632944 -2.8271556 0.82145274 0.08756645 -4.73602 -3.8554099 -0.2170191 2.178179 0.28809762 -0.30369365 -2.6976333 1.3620819 0.042998403 -1.875669 -0.9719908 -0.71742016 -1.8806562 2.5884712 -2.0191693 2.2286913 0.15285277 -0.26167762 2.4321933 1.7219794 -0.70705 -2.1471856 -2.1913848 2.9641435 -3.482389 2.5404344 0.6901617 -0.6866787 1.1280179 1.5909617 0.104793556 -4.780171 0.1863334 4.2617135 2.1919765 0.8423914 -0.087952554 3.0974715 4.498802 -1.096874 -1.4265889 -2.8074486 0.718169 4.5404015 -4.9923625 -1.6216774 1.7657797 -3.1787333 -0.13049498 2.5224907 -1.1434201 -6.9911017 0.76477194 -0.55967 0.49167955 2.9076138 0.6696956 -1.8045776 -3.7311187 -0.52360713 -0.5821235 -2.974774 -1.3210195 2.6862478 -2.0669632 4.24667 3.1363912 -1.1436405 -1.1230466 -1.001895 0.602958 3.9221473 -1.6582452 0.94401336 -2.1668692 2.5119529 1.0486593 -0.9432423 1.1905919 2.50644 0.84255856 -2.7807124 -1.3722988 1.7889065 -0.07091966 -3.9723659 1.9312012 -0.9237248 1.2129298 2.7932134 0.45920256 -0.57268107 -0.75966674 -3.2393012 -1.4743018 -0.21493733 -3.1917439 -0.730138 -1.1147275 1.2962813 -3.5913484 1.241296 0.68958294 -0.77752256 0.007539317 -1.1478381 -1.9317379 2.6170225 0.9681128 -1.8773639 4.018994 0.77873635 1.0862767 1.5712125 -0.57946044 -0.6395623 2.1450615 -0.51139814 -1.4331257 1.0991023 -3.5236979 -3.4345427 -0.54514706 -2.5088568 -0.9878986 3.4828303 -3.3804152 0.4960224 -3.4123733 3.0661075 5.341044 1.1075424 -1.4978178 -1.859861 -0.031823337 -0.93193454 0.9506422 0.2634892 0.45436397 0.6596246 -3.198468 -1.3461076 1.0342705 -1.144546 -1.5194559 2.0897722 0.8598249 -2.3517134 0.6065291 -0.70065916 3.3779545 1.7373247 -0.9454532 -1.6691043 -0.897385 1.471481 -0.53304255 1.1066408 -3.5083168 0.18730055 -0.5421231 -2.2986186 2.5953388 -4.598564 -0.11645676 -0.24915709 -0.32662874 -1.2070042 2.0305183 1.4836274 -1.6892879 0.39572063 4.047927 3.4205446 -3.7861888 2.04818 3.67971 0.016415238 -0.53289205 -4.1173244 -3.0911229 -2.276632 3.0769587 1.5079465 -1.35502 1.2923434 0.5253816 2.4668934 -0.07567776 -0.04067488 1.2648432 2.2446651 -3.1043584 0.6213713 -2.5251913 0.8803947 1.0690417 -1.1664246 0.9561798	4-chloro-3,5-dimethylphenol is a member of the class of phenols that is 3,5-xylenol which is substituted at position 4 by chlorine. It is bactericidal against most Gram-positive bacteria but less effective against Staphylococci and Gram-negative bacteria, and often inactive against Pseudomonas species. It is ineffective against bacterial spores. It has a role as an antiseptic drug, a disinfectant and a molluscicide. It is a member of phenols and a member of monochlorobenzenes. It derives from a 3,5-xylenol.
439771	-0.13752076 1.995152 -1.1733805 -1.2989688 -0.10175788 -2.3730578 -1.0029829 0.86119646 -1.5004966 -0.13786325 1.9377425 -2.657673 -0.33121368 -0.98273104 -1.2756736 -0.27759656 -0.87397516 -0.2087445 -4.3141766 2.1243396 -2.4383514 -2.743455 -1.0714582 -1.7333014 -1.0429873 1.205634 -0.58049285 0.5902034 -0.2972645 -2.2685273 -0.3264319 -1.2814338 1.5736892 2.3137949 1.0437336 1.8316368 -0.63202703 1.7814381 0.8479482 2.2352836 -1.7148112 -0.503003 -0.5054868 -0.7026266 -2.0192392 0.6998981 -0.1980221 -0.27053142 -1.5751756 1.1080914 1.2484397 0.70695746 0.22083257 0.9310244 1.5908247 1.2702712 -0.09665187 0.12562373 -0.7039873 -1.0772321 -0.63666165 -1.6160024 2.5713298 2.9766595 -1.7177192 1.8046037 1.5822837 1.2094809 -0.41432077 1.1478149 0.94530106 2.3296952 -1.5449799 -0.5881392 -1.25416 -0.24781993 0.0019820929 0.6424719 0.6589914 2.419556 -1.721051 -1.0172374 0.10225927 1.2858641 1.0626535 -2.1512976 -0.13611457 2.1048088 2.1107311 0.5555506 -0.16278735 -0.05143407 -0.534955 1.4431103 -1.168281 1.6065245 -0.3421517 -0.3340841 -1.3139217 0.3606404 2.1048176 0.40247694 -1.4285036 -1.5733806 -0.56447476 -0.96610254 -0.46864614 0.6322464 -0.83455706 0.7342327 -0.42225108 -2.05539 -1.5157125 -0.2095536 -0.003937438 -0.26308224 1.0266496 1.5304043 0.40561163 1.2901039 0.116291 -0.6706424 -2.7041054 -0.6686903 0.18010983 -0.9683065 2.426389 2.2748008 -0.37395748 -0.4852695 2.6656697 0.003187731 -1.807871 2.3017519 2.3453891 0.446813 -0.16766219 0.17258617 3.7870126 -0.98993146 0.27520242 0.3791074 0.26139635 0.84861636 2.8392913 -3.5578005 -1.6259724 2.446264 -1.1722896 0.42762753 0.63769543 -0.30251873 -1.5279427 0.23194107 0.42322633 1.3003925 3.2807162 1.0745224 0.38590807 -0.13884535 -1.5573598 0.05099851 -0.9757295 -1.7548038 -0.10340684 -2.4247591 4.4201813 1.4028935 -1.1596215 0.15457323 -0.7406749 0.94923425 1.3655013 -0.5989252 0.08354142 -1.0260341 4.3314266 0.84998894 -2.3262024 -3.0337794 1.6135157 -0.5787691 -2.9351144 -0.2934161 2.3398178 1.9816778 -1.5696975 -0.11035067 1.3631321 0.75862426 2.6079419 2.3213308 1.1119096 -1.75155 -1.0628401 0.6129575 1.0705702 0.32430798 0.21045098 -1.2951543 -2.1283019 -1.0122191 0.6007427 0.45899233 0.57825506 -0.4985407 1.0258372 0.32407272 1.2459234 0.9180723 -0.052921385 1.0198385 0.7059543 -0.29390365 1.8036013 0.14197652 -2.0328298 -0.7067457 1.5232681 0.4529578 -0.3859815 0.47441074 -1.5044736 1.5279924 -3.1611428 -0.007247299 -1.6984253 -0.71377283 -1.4979929 1.2191187 0.58333486 2.0255036 -1.1701033 -0.68926454 0.77046096 0.8388072 1.4954337 -0.094406284 -0.9739844 -0.035492435 0.19839275 0.11959307 0.027882919 1.0281385 -0.24934298 -2.0836518 -0.21852553 -0.24868345 -1.8200148 0.016976438 1.7690154 1.0569375 -0.64850044 0.85852087 -1.2364398 -0.37621784 1.9082651 -1.3450207 0.82259405 0.3127942 0.3652345 -1.2262746 0.55293715 -0.2017588 0.946405 -0.44005337 1.9899814 -0.08074648 1.7315698 -1.020747 -1.1639322 -0.018884975 1.1727655 1.122052 2.8396888 -0.58391976 -0.6240482 -0.2755205 -1.0911438 -0.84389186 -2.2036557 -1.4574937 0.26329875 0.66780466 2.056394 -0.51885 0.7063785 0.29820067 0.8088951 -0.3982498 3.107429 -0.60032797 1.1678592 -2.160469 0.10601625 -1.3109145 0.542302 1.298657 1.5859864 0.95734894	3-chloro-D-alanine is a 3-chloroalanine that has S configutation at the chiral centre. It has a role as an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor. It is a D-alanine derivative and a 3-chloroalanine. It is an enantiomer of a 3-chloro-L-alanine. It is a tautomer of a 3-chloro-D-alanine zwitterion.
53239800	-4.0822854 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.0062501 -1.3591614 14.638874 5.3996806 -0.9231514 -6.0234466 -12.200285 8.756712 6.323223 -2.5095985 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304016 -5.5901084 -10.70518 2.926044 2.762328 7.391389 2.3439796 -7.5101843 3.197703 -2.203375 3.4969225 10.744496 20.903563 0.062006652 -6.465282 12.074795 2.6240878 0.2391944 -13.397595 4.866287 -2.4529862 1.0451944 -3.608853 -0.33702412 -1.2307554 8.393178 -0.94498104 25.743155 8.52845 -3.805977 12.496154 1.0733017 18.880365 0.6982916 -5.1439695 12.360324 -4.4577813 -2.2638142 5.4925017 -8.748819 1.5324728 6.642249 -7.719478 0.08006239 5.5310373 5.6654286 -1.273744 -9.572797 0.93728596 5.4588165 -13.257963 5.2411056 0.16478497 -8.437256 -20.86592 13.381433 -0.5545157 3.0898488 -12.092163 -8.62625 -6.656741 3.8599687 6.728589 -3.0060117 10.878834 2.4383729 9.429406 -4.029634 -1.9613476 -0.32490462 -0.6925769 4.315266 -2.3842947 -5.3922048 10.256592 3.9656644 0.7298683 -4.8609824 11.875863 -1.7351129 -16.514782 -0.48805982 12.00312 5.12654 -1.9021236 1.8946204 1.7145023 5.847205 -9.546376 7.606929 4.8524895 -2.53946 17.531158 -12.105053 -4.5686545 6.762232 12.364365 9.582102 10.984678 4.100371 -13.258137 -4.715638 7.859736 -23.407618 19.976976 9.593918 -15.741707 9.862035 -0.27860367 5.409386 -15.581991 20.227379 25.693577 5.2896385 6.0373797 -4.4490833 19.030933 16.914507 -9.890273 -0.34179825 4.348267 5.0210433 25.962132 -8.456984 -9.700876 19.354746 -15.776574 2.3042502 10.404735 4.997123 -11.871936 5.2699647 0.0022070557 6.0942802 22.427917 11.383113 23.645147 -6.0285125 -22.11238 1.8272749 -10.332723 -0.66018665 6.8128834 -3.0108461 33.591618 9.679065 -13.573997 -0.47701573 10.014899 14.312222 9.46001 -1.96526 -4.0343785 0.6877921 15.077981 15.443545 -3.790257 -2.223236 -13.323675 2.4513218 -12.180429 0.18988462 0.81340647 -5.0661674 3.2420392 -9.473844 4.2081285 -1.1483356 8.138585 6.5573087 3.3301 8.088463 1.5212328 8.410178 2.3038888 1.309319 2.775928 2.706307 1.3729846 -1.6827164 6.6733646 16.413021 6.0949397 -0.82054627 -2.736028 1.0356519 -0.1635238 9.397953 2.6766684 -3.0443761 -9.132296 -4.61398 -6.4605145 10.181457 -2.1823428 0.6434514 5.343805 -7.3780084 -2.6423872 -1.3240213 -0.7370985 11.628704 -4.955344 -11.80941 -11.58841 3.698904 5.5635366 5.5592947 0.24041934 3.015565 3.2119539 2.2214334 -3.4039211 1.4280182 12.574444 -1.1062231 -16.72876 -7.683119 -4.422964 -1.538351 -1.486274 -2.676345 10.28644 3.2179074 2.3554404 -8.365422 -3.1901045 -3.4748106 4.5452437 4.1329746 -8.202233 7.8581076 8.024249 10.222732 0.37195706 -17.40517 -7.574954 5.34372 -9.22129 -7.083267 2.5432773 -1.3672326 2.1023624 -4.2602015 8.57232 6.5475693 12.396719 -2.1797633 1.3537793 -0.119008 1.3913436 1.2485521 18.026772 16.547596 -2.1063726 -7.9272633 8.640378 8.073144 -0.20254546 -3.493919 3.2087126 0.88001144 11.631991 -10.799934 -7.411915 -5.1714287 14.965666 4.538405 5.641974 -7.677575 21.028734 -2.4258215 4.4692984 -18.41702 -2.8933997 -4.8004227 9.729096 4.5285645	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->4)-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
24873932	3.7023683 3.0253942 -1.0012554 -2.7260892 -4.221819 -4.3266835 -3.5081022 0.6133832 2.041673 5.9373646 5.5860467 -3.6081412 -1.5531024 5.994865 2.0022824 -2.741019 10.038578 -0.06069945 -9.35704 2.7563157 -1.5835686 -9.994193 -4.6728597 1.4964982 -4.304997 1.5860982 0.39280427 8.4942045 -1.0403949 -5.956521 0.39026845 -2.9269693 -1.132101 6.1728096 6.914228 0.46697178 -2.0035045 6.3715057 -1.7366977 -0.9867166 -2.369758 3.5235083 7.2996416 -5.5522757 -3.287213 -3.2900696 -0.33492684 0.20442474 -2.2408776 4.5164146 5.183955 -4.418795 5.4638395 2.550054 1.2069412 6.1298037 -1.2455772 2.7518938 -2.6874895 -1.368008 8.107214 -4.995326 -2.9165096 9.503011 -3.4653966 -4.294017 4.02964 5.149464 2.5815818 -2.2059534 -4.6653132 1.3013991 -6.743372 1.1355002 3.782346 -1.9607685 -1.6932135 6.4875684 3.2689729 6.2506227 -2.6112266 -2.4343517 -0.84187514 6.90622 2.163966 -3.9831939 1.98 -2.7956579 7.1148434 -2.7386076 3.1759212 1.5376022 -0.8298765 0.33078927 -1.4534534 4.4428577 1.6425472 1.421582 -3.9532113 -4.0465956 0.20516229 -6.761987 -5.6333413 -1.9441016 4.758277 4.8852487 -0.944444 -8.769151 -2.5023777 7.045792 -5.647528 1.7796466 0.062824905 -0.39635092 6.8692913 -1.2978293 0.4282121 -1.820901 3.9131095 5.509079 3.3763103 0.41775095 -3.5625148 -1.168431 7.7540455 -10.596384 7.0468225 2.4038818 -2.1874075 7.989008 2.888914 0.40340212 -6.474502 4.2723413 8.899537 1.907514 3.07602 3.4699113 6.707169 7.02635 -2.4011068 -1.9673276 -1.1430727 2.4220777 3.411679 -5.143472 -6.058951 4.1479583 -4.3382144 -1.0200754 -0.9003184 -0.68857753 -7.3606 1.2244763 0.66021556 -0.35621083 4.577959 5.054231 6.207109 -4.156231 -6.581608 0.17011265 -3.416256 -3.3376951 -2.612859 -0.5035993 9.534007 5.0930147 -10.067408 -2.250064 2.2177026 5.541588 0.8138384 0.21770489 -1.2619368 -2.470579 2.875999 5.5517597 -2.3747914 0.84520346 -0.6231455 2.2403347 -6.1354866 -0.082631 3.8524606 0.8394151 -7.754518 4.3188024 2.8191957 2.4341924 5.6147227 3.3882232 0.83150494 -3.3284009 2.9919438 0.2600593 8.012194 1.4843256 2.470594 2.3616462 -0.95895314 -0.20191173 2.4473555 7.1073256 1.414389 1.2924702 5.0743084 -0.9281736 2.9345107 4.206594 -0.72296154 1.4571916 -2.4915833 -7.81036 2.942552 -0.4514799 -1.506303 -1.0778067 1.5394922 0.97121304 3.6241114 -4.3150296 -3.4631057 1.9746144 -4.5830956 -3.1949787 -0.06291407 2.137639 1.4835793 2.8667035 3.1060383 3.178725 1.2649362 -3.8210769 0.6137494 2.373986 5.023006 -0.19104892 -3.1476066 -7.961493 -0.65983415 1.182359 -5.335974 1.3547469 -3.8436058 -4.013363 0.17506433 1.892113 -4.166694 -4.190617 3.4878697 1.1579584 -2.8482275 -0.46185252 1.266823 4.7229576 4.3973393 -1.7807529 0.21492976 -2.2306223 -4.4634085 -2.1213524 -2.578137 2.1973002 -1.5930172 -3.8542037 0.40381724 -2.4471478 2.8093972 -2.3689563 0.7865401 -0.75776637 -0.6383794 6.127472 6.575915 1.0437772 -0.12759961 2.7677567 -1.553231 -2.6292338 -7.8526115 -1.9739522 -2.2466202 3.6475475 2.40721 -2.9385922 -6.6741867 0.53295034 7.33084 1.4349036 4.932727 -2.067211 12.242362 1.4857122 -2.259199 -9.019971 4.835734 -2.4057345 1.8249053 6.60548	Platensic acid methyl ester is a polycyclic cage that is the methyl ester derivative of platensic acid. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage and a methyl ester. It derives from a platensic acid.
70697773	0.8819934 2.923478 1.0393838 -5.533877 -2.2056704 -5.4014235 -2.7550695 2.2817237 -3.9766023 3.2614565 5.7632637 -6.026884 2.8396707 -0.83955973 -0.9967267 -3.3796952 0.6392729 1.6116942 -9.075818 0.7823246 -2.9601247 -3.9509642 -0.0498814 -9.074855 -3.3929358 1.7678235 1.5317514 8.243047 -4.3437157 -4.8170156 0.3342805 -3.749836 -0.53663003 5.311001 5.290331 5.109203 -3.1963496 8.593918 0.024417393 5.265913 -0.5811143 -3.0889037 -0.98189646 -2.762515 -5.9341598 -0.71849346 -1.1593478 1.3718188 -0.48698843 5.250727 6.583415 1.1158148 3.968176 5.3408833 3.8590653 -2.8546882 1.1945266 -1.6760442 -0.23548356 -3.506489 -1.0785756 -7.0748625 0.89400816 9.661838 0.8056569 1.9033109 1.5498497 -1.3494687 3.6984768 0.2579963 1.4191511 1.4013596 -5.768773 3.1941586 -2.4757931 -0.18558621 -3.9828074 3.8302424 1.600604 2.2993174 -6.173088 -2.1533215 -0.8291831 5.6327095 3.1766436 -2.4561603 0.7142948 0.77975655 8.361039 -2.227556 0.2868023 3.6495411 4.0133395 2.1448188 0.26134792 0.92918706 2.7066226 -0.5732564 2.583077 2.4912252 4.479193 1.1754597 -4.7875195 -2.9752097 -4.8443036 2.8550785 -0.28185534 -0.41752228 1.4534669 6.1036234 -2.6078842 1.1147704 -7.5743346 -0.88893527 0.6949394 -0.92397386 -1.2717376 3.897115 4.286915 5.922958 6.644269 2.0189126 -2.084197 -0.69478106 2.308734 -10.320896 6.812696 7.214809 0.18867293 4.8155475 7.7819214 -3.2043097 -6.244825 5.3905954 5.8366976 -1.2707088 1.4588847 2.8717415 12.191861 2.086227 -5.380164 0.089188136 -1.9536487 3.7412558 8.320466 -13.3342 -3.5479212 6.09547 -5.5471473 1.6159737 -0.15483186 -0.12045794 -7.3943615 3.8274024 -0.35893482 2.0406213 4.8294096 7.347328 10.42517 -2.1887574 -9.728647 2.122799 -2.6978216 -6.0468526 4.152961 -0.94923234 6.2577043 7.6703115 -5.740667 4.035504 2.6560333 8.226238 -0.16403314 2.0217328 -2.2959504 -1.0569929 10.67865 6.9267273 -7.0223813 -9.1693735 1.2842033 0.51912224 -4.992076 1.6331943 5.084589 1.9363137 -4.5326095 1.4112543 3.578377 5.236441 1.7629561 8.679514 0.864131 -2.350943 0.24381176 1.322459 4.58364 3.2069497 3.374443 1.5882425 -4.6060953 0.41104168 2.8043659 4.1282935 0.23089142 -4.026525 1.9669759 0.7951877 2.1181908 2.1403105 -1.9282541 -0.82221186 2.4938135 -5.9792595 1.8800734 0.13097867 -4.759683 -0.932425 6.6961493 -1.1691588 -1.2282453 5.6317286 -4.2405577 4.406216 -12.447812 2.6713657 -2.7355664 1.8689924 -4.67862 4.7727566 1.5335863 2.8649087 -4.698635 -3.6552296 2.1134434 0.90277517 5.381634 -1.5620048 -4.4636617 -1.2581266 -0.52971387 0.58940065 2.1242197 -2.440449 1.1815472 0.76356137 0.8649147 -1.0521805 -4.469981 4.09252 4.042663 -0.09228796 -0.6027741 1.5129553 0.9004849 -1.6197562 3.3496091 -4.2447906 -2.6147454 -1.9137838 0.40514433 -5.4867396 -2.0202725 -3.0376728 2.4492443 1.7837173 1.6925702 -1.928755 5.272137 -2.9196236 -2.8092723 -3.6663542 1.5343024 3.1873524 1.4909629 5.071176 -2.5087905 -1.8532566 4.3035345 -1.844174 -7.0499682 1.7172784 -3.4863362 -0.6912435 6.2622814 1.5925353 1.5319023 -0.07668425 4.961778 3.4258103 7.8226695 1.5307201 5.633086 -2.607643 0.8894378 -6.585923 2.1530368 0.24338034 3.3988674 4.795474	Secoaggregatalactone A is an enoate ester obtained by the formal condensation (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoic acid with methanol. Isolated from Lindera aggregata, it exhibits apoptotic activity against human hepatoma hep G2 cells. It has a role as a metabolite and an antineoplastic agent. It is an enoate ester, a ketone, a secondary alcohol and a secondary alpha-hydroxy ketone.
24778643	7.152771 11.049617 5.0523367 -13.965967 7.3734407 -11.462091 -5.8787622 12.185064 -10.148238 8.184567 15.612086 -16.21511 4.366237 -2.1782184 -2.3608654 -10.360676 -2.6857054 12.654587 -23.315884 -0.19889647 -10.529807 -9.160105 -0.24163753 -24.434898 -9.182538 15.986194 -0.6556304 21.041395 -13.172818 -14.251988 1.0351787 -11.434787 -3.8976014 11.487203 17.29323 13.310923 -9.446826 31.98603 -3.6415327 13.976218 -6.3018494 -17.375677 -4.0331845 -7.749616 -23.345402 1.5302097 -1.4702848 5.034473 -1.6360583 9.84078 18.315104 5.6605763 14.623922 9.298685 13.144812 -17.194624 2.4965825 -3.6093326 -1.9593954 -8.812868 -2.6562097 -22.937433 3.5199916 26.330755 11.469275 3.2251801 0.24653246 -4.5437984 11.093616 -6.5478053 -0.62618744 -1.5508785 -11.965659 13.691265 -3.3237278 3.47256 -7.926767 13.212618 4.148803 6.20298 -13.376241 -2.98445 0.07953645 13.795112 3.214909 -0.42071548 9.955955 8.599985 27.030994 -12.691366 2.9592419 12.829036 14.892383 -3.9714446 -2.3794866 -0.7739819 8.434732 -1.2574546 13.7296915 15.563209 12.65072 10.341402 -9.308016 -1.2682898 -22.841833 9.524633 4.3337007 -2.691975 9.787662 22.832657 -12.313072 9.12737 -20.675262 -3.5091739 6.104926 5.2395926 -5.2168922 7.608069 13.117979 18.398178 27.329111 5.4920535 -15.136659 -0.41618648 9.746691 -39.243908 20.281097 27.11631 3.1307814 18.14088 24.277428 -15.988141 -10.105648 10.054003 16.461966 -2.7594235 11.150831 6.523062 30.191772 2.0196946 -14.449396 3.1880245 0.24086267 9.579411 26.33564 -32.93877 -7.6078916 26.204323 -19.585354 2.5452716 8.345246 0.6849102 -19.320597 4.7653995 -11.69754 10.215422 11.484399 24.637411 34.3668 -3.0222864 -21.886883 8.314582 -14.492156 -16.401377 18.671192 0.0053553814 12.464895 22.351524 -11.871443 17.054844 13.7529 22.006659 -2.0789087 3.808116 -5.1300488 -2.0511324 33.968964 10.426334 -23.615456 -26.651192 2.9931922 4.6249914 -11.143384 -2.098699 15.601358 9.701533 -7.0365896 3.230994 9.74284 17.59692 7.866434 30.763643 -4.5005846 -2.8870888 -0.9719595 1.7385684 3.2837808 14.95285 9.090773 4.419606 -16.91358 -2.8471584 7.622881 7.2459903 7.1095715 -12.663656 1.9750896 -0.2732746 2.6410882 4.159745 -11.151129 -2.6441634 9.427886 -19.098814 -2.0071106 -0.788394 -12.268435 -1.2949667 22.871672 -6.7179127 -7.8272896 13.733547 -12.75227 9.010838 -38.215935 2.0512912 -12.323779 -0.05999694 -11.058211 13.926292 4.7467556 7.5090165 -11.427147 -12.9055395 4.4841948 1.9616902 26.586954 -1.3639991 -11.822325 0.34255868 -1.8849574 -4.313575 8.040246 -7.7755446 7.9492297 6.675621 4.153075 -3.60008 -6.4571157 16.7395 11.057454 0.7764543 -0.4813093 2.2369375 3.6652157 -5.0383873 12.648256 -16.671177 -14.169186 -10.321869 6.3897295 -12.481676 -1.2542143 -11.692466 17.053999 -0.6712899 1.5523584 -13.641377 16.098549 -7.708924 -12.1213875 -6.2885385 6.9240823 4.4876995 5.145219 26.054201 -8.006013 -12.201645 15.458717 -9.402524 -8.063765 -3.6204379 -9.790957 -4.235393 18.267654 8.913152 6.3810186 -5.751998 12.421582 10.095704 19.537899 7.1938457 13.456805 -3.123799 11.790637 -15.533968 6.6230116 3.4776444 9.068077 12.501324	1-tetradecanoyl-2-[(15Z)-tetracosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and (15Z)-tetracosenoyl respectively. It is a phosphatidylcholine 38:1 and a tetradecanoate ester. It derives from a (15Z)-tetracosenoic acid.
101544	0.49671978 9.0062685 -0.81770885 0.2943486 2.1752186 -13.430964 -2.5039065 4.607021 5.302658 4.5282984 4.222499 -7.3071566 -4.382718 8.762728 1.1256567 -2.055087 3.2569766 -1.6158515 -15.524948 7.5637136 -5.1962957 -6.5763006 -8.365702 -2.594715 -5.569709 0.7196832 -1.5558264 4.87016 -0.6463948 -4.886565 0.5795522 0.93839073 2.1984477 4.6186457 9.189668 0.77688205 0.3732329 4.241436 0.9989187 -3.3575404 -4.7185726 3.8073182 -1.5634153 -1.4376861 -6.282096 -0.46325102 2.124853 1.7527148 -0.5733348 6.061632 6.8945947 -1.2039864 4.189154 2.5835285 5.8985486 -1.2999064 -2.3394916 -1.0320916 -4.7351685 -3.8081431 2.527532 -4.031733 3.499323 4.657695 -3.9465835 0.29309624 1.072341 3.0794075 0.9867195 -0.72826505 1.1201296 2.9922562 -7.491599 3.1038086 -0.74405575 -0.37581837 -8.043073 7.3759837 1.2778867 2.8372111 -2.0977538 -5.880391 -0.44316196 1.7742888 -0.5912712 -0.55851924 7.0053487 3.2222815 5.921907 -4.6333675 -1.5910834 -3.471355 1.5553361 0.4744445 -2.6249716 -1.2820516 5.281398 -0.69692224 0.15627995 -1.0751612 2.8159997 1.3872515 -8.747134 -1.0672029 3.9990597 -0.5287805 2.8864112 0.27209434 2.0426683 5.9255767 -5.894758 -1.4201493 -1.4439915 -1.9500731 9.776234 -3.5923283 -0.5355121 0.3538914 6.738786 5.319579 6.86911 -0.7373966 -12.03044 -0.79256904 5.191623 -7.1774096 11.347287 6.4055643 -3.541772 7.553953 2.604756 3.1836553 -7.8927164 8.244901 14.268329 1.4938028 5.6182246 -0.09402453 8.646628 8.150543 -0.4928813 -1.1732068 2.4715538 4.069845 14.004006 -3.8646815 -4.0985265 11.862595 -8.99829 2.289792 9.366223 -0.09463869 -11.346932 -0.33738625 -2.0670872 4.7368665 11.12525 7.0911884 9.547915 -5.767934 -5.6715755 -1.4320867 -10.161549 -2.7942173 2.7373526 -5.2170787 18.298084 3.7706084 -5.283788 -1.49437 4.458192 2.3411882 7.4583974 -3.6186657 0.7174955 -1.559572 8.41552 2.572405 2.1814759 2.7379346 -2.9219844 -0.06508428 -4.009607 -2.4312189 5.2000337 -1.9664454 1.0891647 -3.8707912 1.6972524 -3.6450095 7.8418436 1.0989668 2.1282923 0.3223339 -2.8787694 5.324271 1.317188 -2.0501957 -2.466282 -0.6786994 -1.279844 -4.9229236 4.472456 6.6114845 4.7112737 2.3188474 0.57671607 -2.921579 4.6457634 5.521764 1.8711156 2.1570144 -1.9577978 3.1330342 -0.9221204 5.159266 -0.057006285 4.3486814 2.8650596 -4.032276 -2.4844296 -9.997757 -2.4027894 3.32689 -4.7077155 -5.96722 -4.0474997 -1.988922 1.8428444 -2.437274 1.4661837 4.5774465 0.32695383 2.3478198 -3.7816648 -0.41901445 6.8523703 -0.7251738 -3.4737241 -3.434863 1.0629756 -3.7643538 -3.5929615 -0.5969836 4.0013385 -1.0063155 0.47689658 -3.7366486 -0.41255152 -1.3863152 4.518506 3.7051754 0.44939995 2.0524182 2.2828004 6.2273364 -0.67175823 -9.65024 -3.7526731 0.029600015 -3.5855377 -2.364558 -1.1277834 2.0819714 1.2468922 -3.4388077 2.8960094 1.3668948 1.576894 -0.072260246 0.4784556 3.4501872 3.2084405 -2.4852293 10.729953 6.080372 2.0520897 -6.111789 0.5405206 2.6114836 2.722395 -5.4607964 -2.0610213 0.5272287 4.205001 -6.855084 -0.7025439 -4.465051 3.6065724 -0.7477492 1.1265968 -4.231489 9.641249 -2.9184115 1.5646552 -7.114998 -2.2003443 0.52754724 2.1269364 3.2505422	Cytidine 2'-phosphate is a cytidine phosphate compound having the phosphate group at the 2'-position. It is a pyrimidine ribonucleoside 2'-monophosphate and a cytidine phosphate. It is a conjugate acid of a cytidine 2'-phosphate(2-).
54689455	-0.08801432 7.5667543 -1.3471391 -0.86649084 -1.2819551 -7.0724792 -0.6209738 3.2176502 2.7281225 1.5668876 3.6102989 -4.0611734 -0.6576942 5.378961 0.9776086 -1.0947962 2.9700878 1.0509789 -10.680912 4.2831974 -3.160207 -6.109231 -4.8259125 -2.1052074 -3.1541507 0.08425962 0.89461815 4.7295213 -1.5806317 -1.8625635 1.0266862 -1.9317989 0.908792 3.4746819 4.84724 2.847995 1.0583465 2.6531928 -1.5724752 -1.4290153 -2.7738867 1.2511332 -1.2201327 -4.5725837 -3.4661343 -1.7251084 2.2777286 -0.05763693 -0.30369222 3.7970817 5.4183326 0.80042017 2.7100282 2.8144374 2.310015 0.33796963 -1.7767797 -0.1573293 -1.4721366 -2.6465745 0.4079961 -4.414795 1.5422932 5.25457 -0.87260425 0.24817613 3.7437742 1.864696 1.1354226 3.0658576 0.69592464 1.2730097 -3.5587673 1.5542667 0.53218496 -0.9902601 -4.605559 6.3705683 2.8123908 4.884071 -1.0419837 -2.3983488 0.7273631 0.83968467 0.23087952 -2.4641619 4.275074 0.6550768 7.285037 -3.2650168 -0.8598567 -1.9417769 0.40398386 -1.0896538 -1.8855982 1.8871118 4.453393 0.2470674 0.46871597 0.20019539 3.8753407 -0.8771949 -6.7637944 -1.8708535 1.6622832 -0.64330816 -0.18199976 1.2177382 1.2562939 0.2507515 -3.4186487 -2.2207758 -1.0058731 -0.48274958 5.607204 -0.8593724 -2.7554443 -1.8732765 3.2619655 3.7657514 2.9952323 1.3264495 -8.629915 -0.80450666 2.909175 -4.7211723 5.889082 4.987157 -2.5383873 4.4009914 3.1904178 1.6323164 -5.374084 2.455257 10.176742 0.43690538 2.9465215 0.34600282 6.2633915 4.63687 -1.3202524 -1.4122854 -1.4219332 3.7829244 7.49936 -5.6411757 -1.5442319 5.3573422 -5.0721855 0.18143687 5.0902696 -0.055364057 -10.343874 1.7159218 -1.3695996 2.2271168 7.7195716 4.846487 2.8553934 -3.7405713 -3.0561645 1.293714 -3.873276 -2.3670964 3.1071053 -1.8422191 10.512519 1.1042001 -3.3557835 -2.5521736 1.0672486 4.7520895 5.092112 -3.1136062 -2.884254 -0.250288 6.708572 3.5809727 0.4283671 1.2865684 -1.7980059 -1.5159658 -5.911761 -1.456289 2.6072788 -0.399751 1.4365867 0.71537006 2.974404 0.4265686 1.4939413 4.612135 1.9730451 -0.16141623 -1.9575019 2.1254833 3.9490914 -0.60007685 -1.7406473 -0.051181763 -2.7802136 -4.054941 3.39848 4.7205753 2.2419174 1.1871586 -0.34280765 -2.1372473 2.9576359 2.7937658 2.429677 0.7106663 -0.6636381 -1.8925606 -0.94220006 1.721703 -0.53806293 2.4241223 4.2299056 -0.9579844 -2.0854502 -3.5615363 -0.62343186 4.0949955 -4.38781 -4.060167 -1.0305064 0.26133186 -0.55724716 -0.4318247 2.2037582 3.2177196 1.2624539 0.34324232 -0.31702012 -2.1446805 2.997319 -0.33980352 -2.4984372 -3.7466345 -1.0787965 -2.5232067 -2.6597953 -1.1829307 5.687853 -1.3681849 -1.6900451 -1.6197007 0.4097045 -0.60058606 3.906512 3.148087 -0.89690113 2.4878418 0.17845097 0.6536586 1.6719918 -6.2600017 -0.58287466 0.96569484 -0.4353328 -3.5391169 0.03695661 -0.21719041 0.09846231 -1.5114172 3.5364199 -0.46776968 1.7769018 -0.9714443 1.953154 0.36828855 -0.43123603 0.18573359 5.629374 5.146126 0.46193546 -2.7185805 1.2566512 0.1334357 -2.208861 -2.5127192 -2.7475069 2.8168812 5.5827265 -4.7377295 -1.7531345 0.052605033 5.512282 0.36861128 1.3011243 -3.138112 6.2118807 -2.542721 0.7364073 -5.41071 0.22051373 -1.4053484 2.7108862 4.4143214	L-ascorbic acid 6-phosphate is an aldonolactone phosphate that is the 6-phosphate ester of L-ascorbic acid. It derives from a L-ascorbic acid. It is a conjugate acid of a L-ascorbate 6-phosphate(3-).
90659786	1.0676816 4.9631534 -0.38481158 -3.7419128 -7.035858 -8.406625 1.1085384 3.693533 0.1311405 7.0237546 2.9186907 -5.092195 0.9744275 -1.3138239 -1.0097644 -2.4888167 9.024893 -0.70940274 -9.394907 6.091463 -6.8309665 -7.220061 -4.325366 -9.097406 -5.510906 1.0239558 3.6777315 9.802681 -5.511941 -7.627442 -3.1258764 -3.0084524 1.6942072 9.455858 4.9080434 5.9108653 1.1572461 8.670399 -1.0191402 10.459255 -6.337484 2.0775888 3.753068 -2.748478 -7.451118 0.5969168 3.3024995 -0.18393682 -5.3913136 3.4445796 7.409657 1.2625341 2.6811743 4.597758 4.386855 5.7881656 1.6607219 2.3193257 0.20780708 -3.4777908 3.8300838 -7.496849 2.206236 8.500627 -4.4792686 1.4655638 4.9932117 2.9821422 2.5138152 1.7586875 1.920318 4.653413 -8.188825 1.1107955 -0.17378804 -3.484695 -4.019654 4.3722258 4.8595204 5.5936513 -5.6251507 -6.2287326 -1.6210332 6.500507 5.199845 -6.0208526 -0.9088125 6.4986515 9.665579 -3.1288955 -0.87812203 0.6532826 -0.4938615 6.0458565 -3.94158 3.3495417 2.1737065 -3.1544518 -3.1250334 1.7322056 4.0628915 -1.9139462 -5.4031262 -2.4338398 -1.5236692 -0.8550511 -4.543302 -0.41781038 -1.3160018 10.112609 -4.135022 -0.6539319 -5.796915 -1.9949849 3.9081788 -0.8796913 -0.47976565 2.9032972 1.6890827 6.2218647 1.5378098 0.7192245 -6.3100677 -3.620465 1.6057642 -7.5734887 9.52965 8.183527 -1.9669621 9.089861 6.0917716 -0.70208937 -10.874818 5.489455 10.601301 2.3434386 2.1782866 3.86046 16.520975 3.8746772 -5.065253 -0.6551257 -0.37776482 7.0119495 8.340927 -13.552036 -6.9077473 8.433045 -3.6689675 1.9400587 1.0631721 -3.917293 -7.1832466 3.0983303 -1.3140898 3.4369643 9.32478 6.6487675 9.52866 -2.6232247 -10.201743 0.7359395 -7.390408 -5.2115993 -2.5334754 -6.636851 16.058258 6.9572124 -8.3033085 0.54405385 1.5835911 5.337351 5.4345236 2.408063 0.27024904 -2.9264412 11.785379 11.017991 -7.747472 -3.4455929 4.4782624 -3.5825462 -9.214264 2.519264 5.364738 2.383336 -5.678028 4.722096 1.3509368 3.1279607 10.284987 7.5420165 6.1543694 -2.9098592 -0.58808166 4.034595 9.851468 1.8119179 2.1864023 -0.008169826 -7.5497203 -2.647027 4.540513 9.347401 -2.132518 -1.6194068 5.9462185 0.059524894 4.1147046 6.3888 3.224163 0.9171277 1.6272161 -3.1905534 7.3620105 1.5462606 -7.3489175 -3.139354 6.4288464 3.6155536 2.0495214 2.164546 -7.049129 5.2890015 -11.484122 -3.4226367 -1.8971543 6.8929768 -2.2394612 1.1524991 4.4293084 4.485031 -4.057158 -3.132496 0.78599274 3.8241568 5.7792916 -0.15225795 -4.8691044 -3.9840348 2.131163 -0.0019560754 -4.399539 0.7582429 0.62161493 -5.8514786 1.4202783 0.80682266 -6.3315473 -1.5433481 10.806517 4.7074757 0.008161351 3.0404444 -4.39514 0.5068382 6.506757 -5.1109433 1.4101324 -1.0781817 -0.7568328 -5.518895 -2.8380287 -1.878693 -1.2238969 -2.2347238 4.659101 -0.86830145 5.507652 -4.263002 -1.4900138 1.953493 4.346168 9.259994 8.663918 0.084172964 -5.4649386 -3.0091343 -6.100012 -3.6121066 -9.687809 -0.049477335 -3.6229892 -1.4136505 5.5139265 -5.182702 -1.5028399 -0.7282918 6.3871374 2.0738337 11.554318 -4.9281597 10.625218 -3.9012544 -1.3469912 -11.247606 1.6144224 1.108026 9.845325 5.5478115	Iron(III) vibrioferrin is an iron coordination entity comprising equimolar amounts of iron(3+) and vibrioferrin(3-). It contains an iron(3+) and a vibrioferrin(3-).
10372073	7.0277195 16.09079 -6.938801 -1.3698313 -5.96573 -15.205014 -23.881948 -0.7793274 1.1601115 11.14652 8.395477 -11.025079 -1.6156168 23.197021 3.0880935 5.19289 16.341976 3.9369898 -9.845404 12.45425 -6.043172 -1.6118661 -17.142254 -9.829952 -8.678153 -1.0077238 1.0092272 22.861103 -5.573015 -7.8637223 1.1961582 -5.5131483 1.0750055 8.933252 10.100789 -2.8736196 2.9154074 6.0199165 -9.9125595 -3.7877388 -9.7974 6.4822273 19.43877 2.5076315 -2.5236008 -11.315976 9.357104 -8.011205 -3.5160475 -1.3233825 14.585532 -12.396382 7.220511 -1.7096984 -4.9630117 0.6889739 -6.820037 1.6211373 -8.480283 -1.8287978 6.845213 -4.2814145 -12.516605 18.644182 -2.1198695 -4.7244434 -2.89076 5.6895857 -1.6688371 0.36575055 -5.039186 5.369024 -0.62040085 -0.7845278 6.4831567 -8.724912 -9.101773 19.748962 15.475413 14.242253 2.2504056 -6.143445 4.468728 13.582379 -3.466727 -11.103751 9.152719 -7.670469 24.159506 -13.088521 0.4355657 -4.690282 -2.0743937 2.4190097 -11.64855 8.3116455 -4.9481416 -1.0308568 -13.6575775 -3.577558 -1.0134374 -12.35397 -17.204279 1.9777256 13.62346 6.9355855 -1.7426243 -14.600864 -7.769852 12.857682 -2.016056 -2.058836 1.2506098 -5.464542 21.316076 -11.740223 -1.0474252 2.9994879 11.82549 9.901188 0.653257 0.28190747 -10.852152 -0.30192196 18.395126 -20.173243 18.190298 9.600224 -1.2019043 11.040539 6.6033216 -0.25593716 -20.038301 7.732424 21.692978 5.493276 8.227667 0.9367621 4.775645 14.302978 -4.4254293 1.5167512 7.126235 4.7861304 13.691036 -3.1628613 -9.345896 14.313708 -8.160504 3.4112616 8.936938 -6.0655813 -17.619757 -0.5037346 2.6606445 -3.1220303 7.692459 6.8119874 7.642935 -8.237995 -13.503415 -0.36025956 -17.835825 -4.0552764 -9.258631 -8.071117 26.253763 7.7229443 -13.752621 -9.613398 -3.8118641 -1.8576667 15.008815 0.21359666 1.4215499 -3.5459247 1.8171661 13.135335 -6.3754883 13.529625 2.8805912 6.792332 -13.490757 -9.286661 7.769621 -7.519374 -7.727848 4.9059167 -1.3168254 3.1957371 17.711826 0.009312987 3.6898549 -4.843428 -4.974597 6.90205 8.935511 -3.924957 4.0598245 9.024593 12.529184 -11.957864 3.9931962 8.15953 13.226977 7.5921454 8.767017 -11.713682 8.091053 10.612631 6.4526105 3.0105917 -2.2360857 -0.41495824 2.5809355 5.898911 2.4901516 -4.3466697 -6.4076405 -5.8158426 12.7583685 -22.916838 -4.8908434 -7.141364 -11.7587595 -12.230991 2.5083213 -8.902116 2.0522158 0.12910245 8.77829 7.3471537 13.581984 -0.04804355 2.139447 4.5080194 -2.5190403 3.910499 -2.3186955 -7.080768 -6.238303 -18.622044 -14.556788 3.1707897 -7.5128407 -5.9159274 4.8459754 7.149078 -7.255132 -5.1383524 12.126034 15.151762 3.1290202 -3.3764184 -3.159349 7.238863 8.24649 -11.899378 -2.8134801 -7.2118254 -6.142263 -2.9919767 -13.373137 -0.51769865 -17.860512 -8.030073 -2.6111896 -0.11508744 5.2750425 6.773676 2.6837587 -6.584203 -4.070029 18.783482 18.74284 -7.43029 3.1978087 3.3998938 -12.310061 -10.56405 -21.588554 -8.864433 -11.63577 7.831307 2.454772 -12.84918 -8.885611 -0.5351399 9.373304 1.05812 0.22966856 -0.46151927 24.778557 -0.74311095 5.0015407 -15.463131 7.187528 -4.975682 1.0301594 11.662261	Strychnogucine A is a bisindole alkaloid with a strychnine substructure isolated from the roots of Strychnos icaja and has been shown to exhibit antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a bisindole alkaloid and a ring assembly.
5460401	-2.271558 5.7742147 0.7942738 -4.551821 -3.562118 -8.609427 -1.764646 1.4628274 -1.1005894 0.8671829 4.190049 -5.7942734 -2.0418441 0.41186 -0.20082545 -0.6522911 -0.55779445 -2.0948222 -9.134572 4.07786 -5.7040825 -6.1208315 -2.0493028 -4.7697434 -2.5484102 1.6938572 3.1073534 2.701105 -1.4950017 -6.44044 1.6943767 -3.8195007 -0.53649426 4.781375 4.0685987 4.5919876 -1.8013139 3.771833 -1.3065163 4.0871563 -2.8643727 0.5251528 -1.7413328 -1.7130996 -3.7174654 1.0054214 -0.02774553 3.781169 -2.2725782 6.6858797 4.6192985 1.5720901 1.6664925 2.8192992 4.6095915 0.47564888 2.9026778 3.9614513 -1.0627654 -2.2962203 0.7924912 -4.7921133 5.3364196 4.2466507 -3.7784808 1.6324869 4.888853 1.0196654 -1.3787664 0.86790794 1.5205709 4.5830474 -4.9028053 -0.05584225 -3.6007679 -0.7028432 -4.5631027 0.95876265 1.006826 3.5325134 -5.0915966 -3.866616 -0.96244353 3.3666663 3.5636585 -4.7717147 2.0355394 3.5129733 6.0419073 0.83643585 -0.82865 -2.7079427 -0.6725874 3.2584214 1.3936539 3.6181488 1.0695702 1.014572 -3.2887542 0.20697266 3.8041832 0.1748443 -4.233337 -4.4036636 0.6554243 -3.7488012 -4.9260755 3.9961746 -0.5822704 1.7108928 -2.6975718 -3.791215 -4.0330167 -0.6599577 3.0131853 -2.9642165 -1.8485897 4.3693657 2.6054783 4.5771575 1.5643877 2.3430812 -4.8638754 -0.61645156 2.2666144 -2.9762847 6.6150093 7.853891 -3.1571002 1.6471919 3.4639585 4.2648587 -5.792845 4.4435525 6.4899282 -1.6633922 -2.0254896 -0.83673227 11.032274 0.88581455 -2.926817 -1.7738702 0.48866194 4.3589196 7.75422 -8.230188 -1.3736992 3.562175 -2.6258886 0.4242499 0.66078526 -0.16403599 -7.1470394 2.8248146 2.1363769 0.6523827 5.534619 3.5857408 6.6460404 -2.2747169 -5.8800054 -0.16401453 -2.2433333 -3.5472965 1.5921973 -1.457005 8.601217 0.73972434 -2.8448935 2.7922933 0.25627697 5.7268767 2.8131475 -0.8911636 -2.8331506 -0.14858802 9.56704 9.0680485 -4.8798895 -7.367669 -0.63352954 -1.8302848 -5.8214607 3.6974728 2.739177 0.8642887 -0.576554 0.3279304 3.75876 2.9049382 4.199584 4.3204412 2.0444472 -2.2968879 1.1023358 1.7288122 2.909353 2.08825 0.68088126 -1.6637377 -1.5754962 1.3052975 2.1595774 2.9737513 1.6744094 -0.63014334 0.6987591 0.84010863 2.4362948 1.563351 4.048249 -0.82032126 -0.16598514 1.115802 0.42857507 3.6259556 -3.9114587 -0.0083308 4.4591665 -1.2092179 -0.7927428 2.1639094 -1.5076648 3.7016242 -5.2606435 -0.109169595 -2.601923 3.7431922 -4.413621 4.41659 0.22586937 2.297008 -3.440733 -0.38515103 3.0332575 -1.7490401 1.4969734 0.53239 -4.6703544 -1.940271 0.7133295 0.41325712 1.016897 -1.7052768 4.8965497 -0.37977293 -2.1011646 -1.3308653 -2.6269345 2.0461736 4.9776254 2.4400024 -0.11282066 4.269195 -0.51636493 -1.5417284 2.9019525 -2.0591698 -0.23884977 2.121129 1.4787091 -4.0100985 -0.53132963 -0.42826924 -0.20831409 1.4062084 2.6262703 1.4753907 5.1272182 -4.3600893 1.1539227 -0.64195305 -2.287371 1.5046163 6.3375964 3.9927955 -1.8913376 -2.3783467 0.27538794 0.9491102 -2.4138007 1.7794211 1.9995872 2.0555058 7.362459 -1.677838 -1.3669026 1.4750587 4.990635 1.4260974 5.386545 -2.5935771 6.5854225 -6.3171806 -2.0503495 -7.190999 -2.8879938 0.025840424 4.393188 2.4116416	N-acetyl-D-glucosaminic acid is the N-acetyl derivative of D-glucosaminic acid. It derives from a D-gluconic acid. It is a conjugate acid of a N-acetyl-D-glucosaminate.
86290092	4.16018 6.7640676 1.3587221 -6.1147184 -1.3544202 -7.0274863 -4.0394406 3.6169102 -7.710373 6.49118 9.325253 -7.4752584 4.160857 2.360012 1.6950165 -4.6028767 3.7246416 5.5610523 -12.233095 3.1281297 -3.7769601 -3.8104086 -0.88156927 -10.933411 -5.019837 6.549877 3.6666207 12.76026 -6.378278 -6.2771697 -1.5311351 -4.5258884 -2.4130745 6.0682697 10.928956 7.5784984 -1.8599439 9.291433 -0.64912295 6.1487207 0.22828874 -7.181438 -0.4525965 -1.196928 -8.964604 2.2114186 -1.2769688 1.6894295 -2.1693754 3.2583377 6.613058 5.031035 5.568073 5.820049 2.2431087 -5.2570953 -1.4995185 0.5600998 1.933779 -4.9690485 0.12790544 -9.266584 -0.9405196 11.073198 3.445828 -0.43303812 1.5014389 -0.00049669296 5.403037 -7.6333866 4.7121916 -0.60159117 -6.0160184 3.225119 -1.2953209 1.5068712 -5.102497 7.729833 2.6006315 3.2530599 -4.950386 -0.90079474 1.4135809 9.677689 1.7994535 -1.5178081 -1.5654175 0.6595559 10.326951 -6.100717 3.2147207 4.211656 7.457807 -1.6221263 -1.1331757 0.2758274 -0.15264393 -0.15769714 2.042821 3.7956288 4.391882 1.7098832 -6.061196 -2.1987152 -6.6098404 6.158452 -1.6059425 1.0031711 4.500196 7.927401 -5.9479437 1.6865113 -10.819449 -4.349556 -1.0983258 1.0173669 -5.34871 5.7044477 5.4818125 9.997803 12.396785 1.5130588 0.2881681 1.0053504 6.834921 -17.27392 8.235818 11.462541 -3.702094 7.820571 10.008252 -6.2931805 -4.063119 2.4396005 7.4281726 -5.330894 2.5488353 2.045712 13.039887 2.6196046 -4.8250036 1.2352607 3.301232 5.656612 9.65036 -14.898634 -5.0888352 8.523382 -7.3816843 -0.5952944 -0.31252092 -1.8228424 -9.161886 3.1073575 -1.6616044 1.9650005 1.3854051 9.980524 14.471881 -1.5754853 -11.214471 6.0524693 -1.6669989 -6.1900992 7.5067105 0.517911 4.609998 9.969433 -3.8847504 5.76014 1.3536401 9.459205 -1.6653078 2.8383484 -2.8151622 2.2081037 14.157039 4.4598856 -8.289 -7.6531267 2.4416838 1.5503417 -7.311675 -0.24828032 7.0179424 4.664894 -5.2797017 -1.5132555 4.551644 7.4113965 3.7632296 12.259105 0.858823 -3.5454552 2.187525 5.6511307 6.2272034 4.4504843 6.658333 1.473064 -2.115052 1.5078408 2.7573392 0.8671311 3.4647205 -5.4478745 1.0306233 -4.1427126 3.3145046 -1.9352483 -2.6920524 2.270489 5.7425494 -9.620265 3.7974002 -3.4904823 -2.3519495 -5.304781 7.6795926 -3.727234 -2.9496164 8.419701 -4.8410597 5.1543393 -15.611753 3.2552516 -7.302368 1.1699715 -4.73248 6.675313 4.0395966 2.1608124 -1.499597 -4.7643394 2.515137 -1.3726647 9.009973 -3.272966 -7.1853137 -6.2650766 -2.8977258 -2.1595898 1.6403756 -3.5334382 0.97751004 4.684424 -1.2745911 -1.8465966 -4.5845447 8.581244 7.906597 1.1898248 -1.3477633 2.3967915 2.8400621 -4.610166 9.022697 -3.1632404 -8.255348 -4.4747705 3.8585987 -6.64077 -2.645688 -3.6374657 3.406785 2.5195806 7.194279 -4.2881837 7.798104 -3.4470224 -5.7234855 -2.4430082 1.1832408 2.848643 -0.07551937 11.782605 -1.9469002 0.502075 6.027916 -5.37222 -7.5575595 4.552661 -3.7406788 0.09967679 8.126539 5.4309034 0.6440342 -2.1642172 8.284108 6.4690733 6.791979 1.9281611 5.0957155 -1.3123649 2.2483852 -2.7908723 2.6909766 1.7817639 4.4470725 3.3097742	12-HPE(8,10,14)TrE is a hydroperoxy fatty acid that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroperoxy group is located at position 12. It is a hydroperoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and an icosanoid. It is a conjugate acid of a 12-HPE(8,10,14)TrE(1-).
11966129	4.3329835 21.754463 3.7387233 -6.8233676 6.8992963 -28.393265 -6.075899 14.102489 4.8622327 13.503235 20.557858 -16.721403 1.347623 14.733572 10.044495 -7.5490375 9.948934 -1.0124061 -37.356506 18.49198 -19.675264 -18.405043 -17.675083 -18.118227 -16.630266 4.99066 5.113407 22.015806 -7.8565254 -14.366715 0.52925587 0.35146663 5.7480373 16.922503 19.84562 8.943945 6.3520827 17.39505 1.9039282 0.94635105 -12.0917425 3.8367264 -5.701197 -10.96283 -15.679597 -2.2412937 11.074424 -2.9523993 -1.4111966 10.639425 22.348482 -1.3817612 11.227794 11.286038 16.418253 -3.6054268 -0.91690123 -1.1196125 -8.8619795 -13.52961 2.566743 -10.118155 9.820004 16.486446 -6.1240892 -1.5487509 5.893387 2.1026287 5.3453097 4.210937 2.5740058 7.647741 -21.342148 9.436788 -2.1676736 0.9930792 -22.587341 13.788943 9.353431 10.830178 -7.0162325 -11.056162 -1.215008 8.050928 2.009179 -3.7526186 8.777571 3.554158 19.263 -11.488879 -5.738555 -5.7726746 7.8566236 4.359809 -4.980451 -0.8289106 15.379444 -3.2271166 2.148543 2.381464 10.297614 5.106945 -13.977497 -2.8331254 1.8188963 -1.1917921 1.6051135 -4.1246457 8.321977 20.20628 -18.445845 -6.4141564 -13.570007 -4.4646497 17.23417 -4.494112 -2.314807 3.0181472 12.796075 14.819053 17.824022 -2.419684 -24.919554 -1.0365694 15.028451 -24.070518 30.057947 16.08411 -6.9392743 20.586386 11.94106 1.8384572 -21.785175 18.571886 29.497107 3.175048 6.3497334 -2.7751722 26.815819 20.362415 -1.6227045 -5.003713 4.0198083 16.822645 30.033232 -25.531982 -8.138431 25.27485 -25.001049 4.4641385 19.240314 -1.4208597 -28.338045 5.714167 -7.958657 7.0939484 20.074085 19.187756 23.146206 -16.002552 -14.7254925 1.0706704 -21.355034 -9.760298 12.898264 -12.100137 33.735504 14.10174 -16.296906 -5.2213306 6.47887 12.395928 14.776877 -6.739733 2.7266045 -6.878718 25.00778 8.688927 -3.2946572 -1.1273826 4.0773945 -4.442856 -10.414624 -3.938999 16.156294 0.021808833 -5.159413 -4.025128 0.7937584 -2.5271227 17.491087 8.739833 5.6283464 -5.2241955 -6.003493 8.766283 6.24177 -6.5050282 -2.4037461 -2.3474607 -5.2878532 -12.838837 13.359642 16.636045 2.3896983 3.5643957 1.896564 -5.2775187 14.91538 13.409678 3.6773891 7.9022503 1.3019632 3.639303 3.7520106 12.397339 -5.4422445 10.054586 11.326639 -2.3726048 -1.1842012 -11.983761 -11.470571 7.70883 -16.642519 -10.0413685 -2.6389327 1.2833452 3.0280485 -4.237874 1.4806244 17.622526 -5.735418 -6.4405494 -3.1606276 1.2750925 14.064012 -4.0429764 -4.329043 -6.7101593 5.8187995 -1.3353392 -2.6750407 -5.5071535 11.935158 -2.309405 0.9880684 -8.8618765 -4.697703 -0.47276837 13.25999 11.08659 7.281863 0.864726 -4.6962914 7.6380663 4.946759 -22.148819 -4.3129025 -4.7601523 -4.1671085 -11.739537 -7.9852467 -0.7488385 2.1381812 -3.3202858 9.441886 4.357549 7.987546 -4.4171658 1.3293781 3.9960363 12.951964 1.1831417 24.35559 3.6185277 -0.7907521 -8.792025 0.95879704 2.6314256 -2.632683 -8.071779 -10.651175 4.6957493 13.592227 -12.193127 2.5978153 -6.3675833 10.769117 -4.925141 12.6648035 -4.0379224 16.670467 -6.5017405 3.1335819 -17.676596 -2.504669 7.635909 7.6952295 9.18404	Feruloyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ferulic acid. It derives from a coenzyme A and a ferulic acid. It is a conjugate acid of a feruloyl-CoA(4-).
25245674	1.6751801 4.100006 0.12930143 -7.270543 0.3954605 -8.309075 -3.4076002 4.6391554 -4.166815 4.2118278 3.997646 -6.983469 0.45234075 -5.1475997 -2.3495202 -7.3702116 -1.5119851 -1.1464475 -6.2216535 1.4897101 -5.8744264 -5.1949124 -5.070081 -5.6356378 -1.4350417 4.4492483 2.9501982 3.015778 -3.1470191 -7.44246 -2.0956593 -5.205069 0.053889845 5.427451 3.9779804 0.6630152 -3.0851746 5.429287 1.5820729 8.3877325 -4.538827 -3.1211886 -0.70821166 -0.37803686 -8.093537 1.1129262 -2.0051823 1.554199 -4.9855933 4.206841 5.6567035 0.6301434 3.2449486 4.5621634 5.0086436 -0.41786486 2.5092375 -1.5023043 -3.1733453 -1.7689327 2.4349518 -2.863797 3.4924111 2.0020564 -2.7195978 4.086799 3.9025657 1.6178135 1.0231521 -0.10693166 3.093952 4.042937 -7.8792973 -0.8115003 -5.52785 -1.5913227 -2.5025823 -1.7476895 -0.4004309 5.402966 -5.597097 -5.9566817 -5.3171954 4.4082294 3.0286036 -2.3140583 0.05672075 5.439113 2.0902095 1.7505978 -1.1922152 3.2971852 -1.806957 2.650047 -2.6958709 0.4390337 1.288135 -2.0689313 -1.8688356 1.2845504 3.8385746 1.2950468 -4.771114 -2.9837017 -2.1393468 -1.846584 0.7204606 -2.518569 0.31538305 4.3395414 -4.5741 -0.1360012 -4.2829514 2.5594826 4.0274835 -1.617055 4.433672 0.5572339 2.355968 4.912456 6.198937 -2.6283898 -3.303419 -0.5382995 0.036474973 -5.931576 7.131288 7.972426 1.3636628 1.791922 8.504091 -1.3998368 -2.289222 4.8937135 3.4403684 -1.2697477 0.10182912 -0.20727614 11.508103 -0.880772 -0.27889913 -2.2500849 2.4730525 5.3748016 6.546198 -7.301115 -0.5851533 5.5750775 -4.97539 0.79372364 1.6824447 1.4821918 -4.185718 -1.2047113 -0.43927118 0.20414998 7.539926 3.8678432 6.6726832 -1.2014694 -9.356367 0.96359015 -1.5218443 -6.0814233 3.842668 -6.5193 6.469536 3.8662791 -5.293047 1.4683036 -1.2310783 3.9208438 0.82055444 1.5961775 0.7624223 -3.5087855 7.0003114 5.677137 -5.2359586 -11.365295 5.2670465 -0.50643843 -3.8036432 1.5165118 3.9357276 1.0275055 -3.2563024 0.94973606 4.05859 6.2145886 8.270612 8.894191 -0.725919 -0.5787413 -6.513949 1.3971313 2.8584042 3.8389091 2.1820452 -1.8627576 -6.5373545 -3.0647523 2.437702 6.3088136 -1.9062377 -3.76596 3.8469596 5.024522 3.7023513 5.141665 -1.8245975 0.97186875 0.4753055 -3.1727943 3.2572904 0.6750097 -6.18814 -2.1092901 3.7921512 1.1384044 0.66997623 0.75740975 -4.7717876 3.6223207 -8.747727 0.3946941 -1.4945588 -0.75771356 -6.8033967 3.2457619 -2.387171 0.66605246 -7.487142 -2.6331398 3.5985494 3.0130591 7.4730234 -2.0378804 1.0013174 1.1608554 4.270861 2.096437 -1.598266 -1.2786797 1.5431418 -3.8919537 0.53367007 1.2667501 -1.8904164 2.667235 6.822873 0.43427753 -2.0430827 5.3899007 -0.14752547 2.532091 5.841695 -4.936631 0.54438674 -3.31678 3.1523924 -5.627151 0.68609583 -0.9710754 3.57215 2.0529945 0.29237843 3.3230052 5.737337 -2.6324344 -4.904332 1.9862392 6.6017256 4.1112447 3.2558708 0.80335784 1.9478173 -0.2750278 -1.8742076 -0.82395965 -1.9309361 -1.6214266 -0.96791285 -2.8335607 6.510819 -0.86346924 1.1275272 -0.9476457 2.2730298 -2.0109715 10.805782 -0.21696123 3.3059433 -2.0841842 -0.9910513 -6.345308 1.1274005 1.174217 6.1160398 3.391137	N(2)-(3-carboxylatopropionyl)-L-arginine(1-) is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-succinyl-L-arginine, arising from deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a N(2)-succinyl-L-arginine.
50986256	0.47318724 9.269253 -7.3904204 -2.304038 -9.856209 -1.7640485 -3.9978266 4.238705 0.8208481 2.4487226 2.2895992 -10.606649 5.678599 19.450397 0.12093236 -6.205504 10.568362 1.7006834 -14.859097 4.7203665 -7.175064 -9.235069 -5.916844 -11.911687 -6.477913 3.6471627 1.8834426 14.894477 -6.7143526 -7.720021 -4.457753 -3.493401 5.544874 10.716197 9.974804 7.417572 -1.8342166 6.5225654 -2.0265288 2.5890284 2.1977777 -3.9656453 1.8996096 -11.647559 -4.35446 -3.7271562 5.266697 -2.1802793 2.5262415 5.1160927 9.3331995 -5.944444 7.6849055 13.569278 2.7389007 0.90485495 -0.91388106 -7.122349 -5.2779384 1.1594111 -1.4532188 -0.8341526 -5.736326 10.340808 -1.742985 1.3208911 1.5528723 10.326046 3.185859 -3.639369 5.971581 4.9645867 -11.487044 -9.926016 -2.120803 -6.335968 -10.529012 13.740086 14.0077505 13.334835 -0.09484035 -10.098505 4.8270283 8.488447 0.30650908 -0.07304762 2.445495 -1.0005492 10.396454 -9.670714 -6.9650817 3.2883623 4.0428596 -0.5369903 -5.913022 9.414734 2.586888 1.2832192 -2.649836 0.5763573 3.6694934 -16.461607 -16.198595 -4.519119 4.6267443 2.3174348 4.87848 -7.4911475 0.91290337 5.639966 -4.5657988 -0.6968642 -11.962774 -7.126013 7.539515 -5.7828608 4.838937 -4.673609 6.7291045 12.794369 8.852351 -1.070282 -11.701361 -7.24315 10.468595 -16.976582 17.113316 0.6661069 -0.6813307 10.70293 12.721833 -8.451098 -15.749666 3.1128323 21.457396 4.5526767 6.053727 0.4541418 17.647276 16.799566 -6.48172 -4.183092 -3.748248 12.478992 11.254968 -8.48868 -4.0217295 8.554481 -10.0119705 2.1123092 2.219004 -0.15720023 -31.081797 0.39112264 -1.2169983 -6.005726 13.735467 7.388362 6.128217 -12.823645 -9.216338 9.630213 -9.089428 -7.393236 6.254082 -7.69971 11.006945 11.436596 -4.0016346 -0.2805099 -4.739019 4.006888 6.826938 -3.6632707 0.1401819 -5.7306676 5.8182406 8.707651 1.7603276 4.218818 5.689989 -0.98212624 -7.6715493 -6.7350745 7.1285663 -12.544744 -12.859267 9.895611 6.314249 1.7341955 13.426044 12.066384 0.97476035 -1.3619162 -6.836037 2.1516862 5.5790544 -4.27877 1.8121132 -1.8317347 -2.3564837 -10.646841 8.177384 9.689473 -4.238696 2.1141944 1.9103091 -6.7148156 5.8095884 3.9233327 1.2443868 12.496245 7.706121 -2.862375 12.385396 -1.6691467 0.684886 -0.31315207 -0.11503014 1.1633649 3.9563546 -11.605371 -8.364896 3.8613067 -17.953712 -6.374841 9.071284 -9.641589 0.3291891 -9.053214 1.9053857 7.708645 4.931601 -9.393351 2.973804 -1.7456704 7.0216985 -1.8838123 3.8245475 -1.1868342 5.5850863 -10.510417 -8.719549 -2.5557325 -0.29102993 -5.995368 7.4251866 3.6279228 -1.5525608 1.0045235 11.321819 5.7615027 -0.73650354 3.8710852 -1.8812317 1.8216385 13.338118 -12.687341 -0.68217736 -10.725052 -0.31046033 -9.43093 -11.868108 2.1655474 -14.106679 7.436826 2.551572 -1.0034895 5.6584697 2.9816332 -1.4608988 0.14344539 6.803608 14.006342 5.449578 -6.22733 6.840923 8.616881 -0.18767023 -9.586366 -19.39511 -7.3819222 -11.802776 3.947009 9.016472 -9.831325 -2.900622 0.7287949 14.930559 -1.7039568 4.429883 0.149685 16.140188 -3.0747983 1.4366429 -8.73901 5.490888 0.14349195 2.855528 6.661334	Dinoflagellate luciferin(1-) is the linear tetrapyrrole anion that is dinoflagellate luciferin protonated to pH 7.3. It is a conjugate base of a dinoflagellate luciferin. It is a conjugate acid of a dinoflagellate luciferin(2-).
57339242	1.716761 12.289071 1.411649 -3.3140724 2.5951233 -17.586014 -5.702 6.9959073 6.8402977 4.72632 6.96156 -12.7161455 -3.4818087 8.573748 3.5261333 -2.943715 1.0121006 -2.8506975 -21.530245 7.8111086 -10.36951 -9.242148 -12.334461 -5.0249395 -9.738982 1.5302899 -2.298786 7.696269 -0.42881626 -9.291073 3.252756 0.34114182 2.0901217 5.7137156 13.304263 0.8142596 -0.6865491 8.029836 3.3514562 -1.4376714 -7.7155924 2.2869873 -3.7815175 -3.4732258 -8.012019 -0.40495807 2.6759589 1.6432836 -0.5112349 6.536814 10.81409 -2.4174135 4.7872705 4.860932 8.835097 -2.51775 0.17600004 -1.680109 -5.64257 -6.4454436 -0.17134069 -6.4935727 5.21709 5.7722406 -6.176857 1.3097613 4.0313783 3.2322648 0.25963712 2.0492334 0.14786346 3.44277 -10.26983 0.8595327 -2.3116326 0.95090896 -10.8128605 7.961179 2.5966568 6.680067 -4.3786016 -4.98834 0.1964724 6.005404 0.597354 -1.5686679 8.691808 3.5528488 8.289995 -6.569516 -3.3088388 -4.2981224 1.1162975 -0.19457284 -4.2434907 1.0582607 6.32064 -0.12369947 -1.080762 -1.1033376 4.534523 1.183036 -8.609817 -0.162835 3.94528 -2.9102442 2.8274 -0.8396406 1.284042 8.079322 -6.2847524 -2.2768235 -4.171501 -2.3191566 12.158533 -2.1151562 -0.028191209 2.2909744 11.567287 6.566505 9.587871 -1.5637671 -16.665758 0.05525358 7.5210094 -11.498745 19.03421 8.59837 -2.9088728 7.4017167 5.151731 2.9304292 -10.773341 10.806235 17.860094 1.851751 3.4640534 -1.7011435 14.035355 9.323485 0.9322714 -3.0998251 2.480757 7.3235574 15.642542 -9.1196375 -3.5627177 14.628476 -12.313446 0.696814 9.456593 0.71664083 -16.413198 1.0374937 -1.5885313 3.1580117 12.435095 10.026616 11.069807 -6.4922543 -5.8710947 -0.2808547 -11.266889 -5.4434195 3.3758345 -9.410365 21.8811 6.103136 -5.2582006 -1.4938211 2.1931155 3.00959 9.2535095 -4.776379 0.94202274 -2.5193229 8.974004 2.9816074 2.367937 -1.5552987 -1.990181 -0.22264285 -3.5011306 -4.436016 9.070881 -1.546763 -1.533262 -2.4053257 1.4752265 -2.3957982 11.966331 3.6893353 0.5134983 -2.3281767 -3.9058554 1.5512627 -0.51799214 -3.6060524 -1.4568985 -1.8896319 -0.58527315 -4.1088943 6.288452 9.636541 4.1407447 2.4114122 2.450219 -4.5938706 8.0079155 7.7050776 3.4360924 1.4997919 -1.5839423 7.435757 -2.0224063 9.623386 1.0969713 5.7459574 4.6508417 -2.520278 -1.3026851 -12.617504 -4.830191 3.0247746 -9.05177 -6.932103 -3.4995003 -3.6490862 1.6499596 -1.8658314 -0.17818436 8.129545 -1.6763561 -1.5864722 0.7541342 1.7009764 8.86021 -1.5074733 -2.585518 -3.735983 0.6879872 -4.669178 -3.2531462 -1.672988 6.5992208 -1.239808 -0.2813736 -4.855828 -2.5042388 -3.290358 5.850358 4.939368 2.8372138 1.2002635 0.99280065 8.190608 -1.1710131 -12.823189 -3.1624281 -1.0877645 -3.6243584 -3.9292498 0.22422644 2.9900348 2.7651792 -1.8326038 2.020735 3.6218257 2.3385344 -0.76031363 0.9744829 3.6044817 4.932709 -1.8413414 15.179288 2.5797017 3.8991504 -6.23652 -0.33207643 2.6368105 2.4397602 -5.694672 -1.822565 1.4075205 6.0415096 -8.069989 -1.1940215 -5.33137 3.1280637 -4.601428 7.467042 -1.0115477 9.044924 -6.7754817 0.9462471 -9.840233 -3.7273479 1.997285 0.4659318 3.2727704	L-threonyl-AMP(1-) is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of L-threonyl-AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate base of a L-threonyl-AMP.
5231296	-1.1977633 1.8242944 -2.045267 -2.105204 -1.094456 -2.3338187 -5.799406 1.1942551 -1.480877 0.49265167 6.4531612 -4.683695 -0.37783208 4.3566785 2.4183886 1.2969543 4.5550165 -0.6823388 -10.74051 2.4989831 -5.2714186 -4.98309 0.64763725 -4.8631225 -2.2609947 0.55423814 -0.4025946 7.309612 -1.5403848 -2.8405783 0.18608183 -2.8068368 4.9036093 6.8006797 1.385399 6.43705 2.3281586 1.0964068 -1.1579369 -0.13756303 -3.2217767 -2.199889 -0.5664159 -5.5818095 -0.23169966 -0.96653396 6.8870244 -4.7423024 0.077427685 5.3321204 3.6150517 0.6134214 5.9935803 0.88183326 2.3362703 5.070837 -1.6578437 -0.97727543 -2.7435477 -2.5640585 0.8254663 -1.9312576 3.1043613 4.967359 -0.13117765 -0.6259999 3.1189814 2.372489 -1.6091142 3.7888675 1.6258993 5.156166 -3.0582755 0.5365286 -1.341239 0.32368967 -1.6740763 3.5817747 7.788711 5.835384 0.19725741 -0.51834893 0.7073672 0.7968137 0.21023653 -3.221999 1.5634875 0.8525721 8.308768 0.25249356 -1.5189078 -4.9376154 1.1258477 2.5146604 0.7548076 5.224853 -0.29493135 3.592707 -2.7345128 1.7919159 3.7060554 -1.971312 -3.7670672 -2.1873806 1.1684955 -0.23214018 -2.542284 2.2158015 2.5388045 1.9843441 -3.9170237 -6.1510286 -4.3183956 -2.5770261 2.6555607 -1.3890225 0.92172366 1.1450706 -0.5669118 3.4569864 2.100556 -3.3138475 -3.3099146 -0.9505161 1.2932096 -3.5965173 4.3429036 3.3619967 -1.6606437 3.1145298 3.0997474 -1.8894885 -6.2445245 3.1085246 4.156146 1.387174 -1.6413505 0.30307657 4.387012 1.6002817 -4.03461 -2.4628263 0.08331379 1.2658148 5.872019 -9.834777 -2.4656928 3.5598667 -6.5868454 1.0546218 3.1662781 -3.0312352 -9.119023 2.3672395 0.6348375 1.2316241 4.6296415 0.9386941 -1.2997621 -3.7085326 1.51345 0.08234395 -3.9975786 -4.2679343 1.5907805 -1.2454696 7.8718724 4.7197638 -1.4490517 -2.5723007 -0.9512811 2.446162 4.176128 -2.7995572 2.0866752 -3.1112492 4.2501993 0.71844405 -3.4945843 -1.1826806 3.3010979 -1.3233635 -2.638191 -2.457114 3.959212 0.20562345 -3.82842 2.8981574 1.2977461 0.8194245 4.1338916 1.7603695 -0.46701556 -1.1027935 -1.4995117 0.3692721 0.5172647 -4.3269124 -0.46418113 -1.2485415 1.6741778 -5.016114 4.4049034 0.58660764 -1.5989177 0.26139948 -3.3189428 -1.6456188 3.6234841 -0.695477 -1.0202479 5.727335 1.4001735 1.9009138 1.695737 1.4529239 -1.8358073 3.1801047 -1.0446374 0.33521363 4.574064 -6.6587205 -3.0757024 -0.32780463 -5.3755155 -1.8248669 2.933362 -5.1048717 1.7637726 -1.3117576 3.7286878 7.0652604 2.0325704 -0.196783 0.43971762 -0.0056200908 1.6999131 0.8119701 0.20817468 1.1339223 0.7733184 -2.5952837 1.3550898 1.1544652 0.41574493 0.6828469 2.0872943 0.96292233 -3.8390222 1.2103257 1.2756345 6.5201235 4.564942 0.92362946 -4.8198953 -2.369221 2.3605952 -2.7100616 2.618274 -1.6285858 0.93353164 1.333459 -2.2588475 0.5918635 -3.4682019 -0.26354522 1.1073462 0.87043595 3.257313 2.4853776 2.9819384 -4.084239 -0.8550557 4.733238 8.718942 -5.3654914 0.29893968 3.706239 -1.5423949 0.23600172 -7.5645456 -4.1662245 -5.581211 3.7502546 4.851553 -0.9964189 0.2838701 -0.103911415 4.0037947 -0.47301215 3.3745792 2.1553411 5.057184 -7.1025662 1.5309265 -4.665505 0.32534045 5.627223 -0.11690961 -0.22831395	Clenbuterol(1+) is the ammonium ion that is the conjugate acid of clenbuterol, formed by protonation of the secondary amine nitrogen atom. It is a conjugate acid of a clenbuterol.
12121	-0.60991746 2.2081919 -1.2947338 -2.248223 -0.11269598 -3.118153 -2.2159185 2.4590483 -1.9296794 1.4386655 1.7868377 -3.87918 1.1164823 3.4345655 1.6179245 -1.5481484 1.7090827 -0.19016168 -3.897709 1.8285047 -2.3141475 -1.7323815 0.20590182 -3.8797326 0.92243165 0.11472991 0.06422548 3.5079741 -2.1105642 -3.171743 -1.1171885 -0.96887034 1.7812204 2.270172 -0.73401755 3.2860208 0.8927431 2.0626423 -0.016234433 1.7740629 -2.0366352 1.4370245 1.8904786 -2.6085978 -2.1870847 -1.0675609 3.4511878 -1.399129 -0.13118678 2.6032774 2.7237668 -0.033304185 1.8667445 2.6949673 -0.41724098 -0.2871197 -1.0737344 -2.6839082 -1.426452 -0.07911005 -0.3121754 -1.3468146 -0.2752749 1.5367713 -1.3511494 0.87587994 -0.5055514 0.4341585 -0.14464699 1.0484658 1.0035827 1.5177058 -1.3360494 -0.11508804 -0.94834876 -1.1034924 -1.8998743 2.1283207 2.6639662 3.2054012 1.3450458 -1.9733129 0.8582567 0.47640467 -0.20594129 -0.51972026 0.14417157 -0.12362701 2.770197 -1.4945819 -1.2657174 -1.5596881 0.15929554 0.6912911 0.8175548 0.8629795 0.4895292 0.21684422 -3.3195224 -0.37134042 -1.0858579 -2.7748342 -2.8382914 -1.4719962 0.966438 0.33878243 -0.25096136 -2.3945034 1.0363932 0.9605408 -1.2185667 -1.2311307 -2.7919798 -1.9398121 1.5387208 -1.7356969 3.2169907 0.9095212 -0.19874813 2.8814545 0.6561109 -0.12734488 -2.182457 -1.1865256 2.8650935 -3.2127392 2.257226 2.7605336 0.34069252 0.34367847 3.2658129 0.62185204 -3.4925427 0.6488748 2.6209164 1.3647228 -0.9708062 -1.1204069 3.291432 2.405683 -1.8800632 0.021168232 -1.2520651 1.7757933 5.2417808 -4.8917637 -1.2364162 0.8797327 -3.2756348 1.6967764 3.7475722 -2.9733083 -6.293323 0.66269773 -0.7410349 0.16803363 2.4012828 1.273013 1.9205947 -3.38377 -2.4254155 -0.22197713 -1.9067112 -1.8637996 2.2067752 -1.7180241 5.229544 2.140898 -1.4242916 -0.51924014 0.2740744 0.10222381 3.5153062 0.38938785 0.9763651 -1.582316 3.408246 1.3757666 -2.6595905 -0.7416809 4.408878 -0.29818237 -3.0350738 -0.22830126 2.5099578 0.7945403 -3.8141062 1.4495443 -0.9003052 0.94076085 4.2097826 0.03380619 0.044989705 -1.4123284 -2.2535093 -0.7442158 1.0973444 0.60976136 0.23496425 -1.0583142 -1.5065672 -3.4823787 0.30236778 1.6506455 -1.241443 0.21873729 0.91974604 -1.02884 2.9564898 2.4101968 -0.1469815 3.5243912 1.0755597 -0.10522981 2.9210281 -0.035883337 -2.71802 0.65997255 1.1936173 -1.8118544 0.4201421 -2.614795 -4.0954847 0.5477134 -4.2468014 0.5188255 3.0483491 -0.12679195 -0.7727393 -1.7998921 1.6446837 4.6690345 0.20896658 -1.9014204 -0.8701575 0.36079648 -0.1268202 0.23579311 0.07073538 -0.20743535 0.3233762 -1.4192413 -1.6978846 0.7858273 -0.36890987 -2.7183952 1.6271223 0.16949987 -2.9016445 0.31675455 1.5058047 2.9399376 0.43971464 -0.8377525 -1.9908462 -0.2562417 2.5794632 -1.3525666 -0.14396933 -3.812074 0.11610313 -2.3182628 -2.4752865 1.5117246 -3.7081604 0.19579959 -0.17634228 -0.5679196 0.041474707 1.6586183 -0.003237307 -0.26677707 1.3474159 4.296297 4.153374 -2.4782271 0.7098334 2.6316798 -0.6914902 -0.5417077 -4.0468435 -2.6668696 -1.4371892 2.606752 2.2354412 -1.9472659 2.325509 0.23904617 3.3096716 -0.3699649 2.7942185 -0.33179718 3.2066312 -1.7991263 -0.011564203 -3.0510283 1.0082186 0.50891316 1.1484365 2.7047853	3-methylphenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-methylphenyl group. It has a role as a fungal xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from an acetic acid.
3899	-1.6418651 5.2096224 -2.8251083 -2.7984607 2.3455517 -2.8478384 -8.292244 2.152095 -3.3152764 2.9134884 6.075987 -3.4089 -0.076432765 7.5584397 0.21757707 -1.0140449 5.5352254 -1.5458418 -9.208085 4.7606173 -7.9997697 -1.0492041 1.9110907 -5.8082247 -1.9913434 -1.4604582 1.2735507 5.0433955 -0.050856862 -3.195156 -1.4658464 1.5163424 3.865725 5.6862936 -1.4058434 4.3949723 7.9588294 2.4029243 -0.993913 -0.36889747 -3.579425 1.1882725 0.8003061 -3.3282053 -4.484732 -3.036497 6.876844 -4.366427 -0.059434757 1.897454 5.77267 3.2976658 4.7317576 1.1118749 -1.2759137 1.023545 0.12627017 -5.377832 -4.7794895 -1.2708197 3.2147493 0.1253054 0.7743804 0.16996089 -1.176519 2.516998 2.074347 1.3088117 1.2834167 1.8410323 -1.3829813 3.0687366 -1.9305338 0.8045031 -3.928632 -0.4311824 -2.1377432 2.5761058 8.620854 3.1333034 3.865088 -2.7870283 0.70427674 0.5190493 1.4365005 -2.9112124 1.0584124 -1.6510487e-05 7.681177 -0.70007944 -6.1976686 -7.6734667 0.47140157 1.507291 0.539518 1.4636433 4.175014 -0.79862857 -5.219959 2.815182 0.07129361 -2.752917 -1.4373205 -2.2560241 0.5535628 2.6238763 0.15241289 -0.40111077 1.3912476 3.3766325 -5.4484863 -1.8457896 -2.0062678 -2.9628856 1.1157169 -4.054132 -1.1689968 2.2011776 0.41999185 4.190991 3.7243743 -4.7615323 -4.9099565 -2.8802447 4.3125567 -5.726539 8.115484 6.0550146 0.78420496 3.6463308 5.5376687 -1.6285841 -9.452117 5.534495 5.712531 4.0787783 -1.8642229 -5.666325 2.0024846 4.811878 -0.31951103 -0.07744077 1.6679003 5.7869506 8.502495 -10.159016 -3.4727414 4.658526 -7.0553994 1.5453334 4.7732005 -6.2971425 -6.337025 4.054348 -2.0476134 -3.4780672 3.400625 2.7715957 0.4671329 -5.687019 0.07660928 -1.459887 -4.430505 -1.0525936 1.3892606 -3.876314 9.619885 1.7183288 -3.322944 -3.7379887 -2.1175904 -1.9837663 8.20936 -0.84045166 6.2831435 -5.640264 6.2854624 0.98630875 -3.4606106 2.0002868 8.9936905 0.09225464 -2.3086927 -1.2028584 5.6500864 0.9089496 -7.723218 3.0362473 1.0445635 2.250649 10.56727 -0.08668809 -0.94903743 -5.5482826 -2.7317858 -3.02623 1.2866439 -1.4541719 -1.5353886 2.0285106 1.3205817 -5.135094 0.024032637 2.909206 -1.8676335 3.313711 -1.3648199 -2.5471253 6.704337 3.7849212 -2.4213753 6.2738295 2.0003774 4.327809 6.3999286 3.243887 -3.965476 4.6351213 -4.6909704 -1.9357324 4.0286174 -7.145309 -8.361042 -4.8238153 -5.898083 -0.07330184 5.395151 -2.0102763 2.530609 -2.355786 1.565227 11.565192 1.6023372 -3.521459 -0.94325626 3.5859988 -2.4457867 3.1453958 2.3335943 -0.7449692 2.002797 -2.4293063 -3.495637 3.7329867 0.059560403 -1.7142224 6.962443 2.8279269 -6.6734834 1.5506177 2.462071 7.8088703 8.152381 -1.1314144 -8.426657 1.2342802 3.9395492 -5.1933036 1.6431758 -5.7116265 -1.6463827 0.21549588 -3.621784 2.5972672 -6.2205048 -2.5111957 -0.67790616 0.8114536 1.1475946 3.2585628 3.6105607 -0.83967286 4.180435 5.868049 11.73995 -6.763013 2.5527081 4.0302434 -0.037305772 -0.14128576 -8.762668 -3.660416 -5.946055 6.789421 4.235788 -1.9315746 0.20788312 -5.0059853 1.5213261 0.4992638 4.3343587 2.1911974 6.69263 -3.6544528 2.4510367 -6.994533 1.0815874 5.745138 0.6552851 3.8196552	Leflunomide is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-methyl-1,2-oxazole-4-carboxylic acid with the anilino group of 4-(trifluoromethyl)aniline. The prodrug of teriflunomide. It has a role as a non-steroidal anti-inflammatory drug, an antineoplastic agent, an antiparasitic agent, an EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor, a hepatotoxic agent, a prodrug, a pyrimidine synthesis inhibitor, an immunosuppressive agent, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a tyrosine kinase inhibitor. It is a monocarboxylic acid amide, a member of isoxazoles and a member of (trifluoromethyl)benzenes.
11511	0.5065241 0.29758504 -0.6779453 -2.6783495 -1.3539398 -1.7128192 -1.3457139 0.004580708 -2.0110092 0.4979576 1.3605163 -4.5042133 0.5094095 2.0414474 -0.6908182 -1.0803165 -1.0578916 -1.9144111 -2.9756982 0.3571193 -3.2443118 -1.0546472 -0.41508734 -2.2079883 -1.926744 -0.8914412 0.28026304 4.3197737 -1.4781678 -1.8133171 1.3641882 -2.271248 -3.0782769 1.8644904 3.4034684 1.1534066 -1.0711709 0.6312456 -1.7015773 1.0759462 0.5149066 -1.5947235 -0.9243027 -1.6528081 -3.220264 -1.3197436 0.49307927 0.7028371 1.56364 2.9887521 1.7533872 0.14920822 0.6483499 1.6070764 -0.19941825 -0.6842433 1.6103481 -0.15856017 -1.1230872 -2.110863 -1.034925 -3.9808242 2.2559597 4.852619 -0.13681132 0.7146075 2.4001794 1.3131111 -0.1473914 -0.62588096 -1.2171129 1.7190735 -3.5345209 -0.9082136 -0.8060419 -0.48711383 -1.3850732 2.2847733 1.2994508 2.275655 -1.0690421 2.5356722 -0.9922058 2.7363877 1.1259879 -1.8032067 0.8784879 -0.7505776 4.8820124 -1.1420528 -0.84951276 0.34437215 -0.22190806 -0.8541512 -0.18877931 3.1968877 -0.6219755 2.4998994 -0.80625993 1.3797401 0.4545949 -0.2997865 -0.67802274 0.114062674 -0.6075544 0.2756262 -1.2152601 1.0160456 -1.4716246 1.6154745 -1.2179965 -2.4276168 -3.2340279 -0.6002592 -0.5640807 0.39497435 0.39679655 2.389032 0.84697646 2.6135142 1.611811 1.3200462 -0.72032034 1.7317923 0.046844944 -3.2835395 3.0760164 3.2763302 0.33755514 -0.1436574 4.831686 -1.6024889 -3.2945127 1.7588992 0.4558166 -0.8775918 -0.26015016 1.3672208 3.7216423 0.1860816 -2.5459306 -0.37157747 -2.4861734 0.6207051 1.3632779 -4.698126 -0.86918837 0.9175723 -1.6383584 -0.10785633 -1.8598268 -1.3486521 -4.3975253 2.9452581 0.8505757 -2.4913177 -0.37254143 2.1927943 2.251429 -1.1436101 -1.2615203 0.5489441 -1.0714546 -3.3090248 0.055251002 0.043908186 2.0983603 2.0823731 -1.2794391 -0.35746068 -0.54455656 4.2244816 -0.8592191 1.5746448 -2.2106376 -1.9033372 2.2802775 3.2358112 -3.9111216 -5.3538885 1.1367034 0.813535 -0.66151464 0.87626445 2.3385005 0.65264565 -1.4535582 2.1060436 0.78956234 3.6888828 0.5914973 3.480522 -0.5448195 -1.7073994 1.4827965 -1.4142234 1.0448387 1.2730135 0.9981553 1.1163286 0.72534156 0.34429008 0.80414987 2.5483694 -0.8561397 -0.4312669 1.2011404 -0.69220865 1.2534691 0.40851057 0.18221018 -1.9640028 -0.75057733 -0.6395452 -0.97489446 0.9958578 -0.08493814 -0.35876703 0.40018615 -0.14599088 -1.1524543 -0.4665288 -1.3778065 0.88445455 -4.3773327 0.70684147 -1.2771416 1.1758965 -1.791906 2.114495 1.1328638 1.0660454 -0.95087606 -1.792985 3.36143 -0.14955825 1.6539841 -0.44504833 -0.77575713 -0.9068437 -2.3395588 2.4642909 2.6370893 -0.6340529 1.4500067 1.116422 -0.6026707 -0.63651884 -1.9612979 -0.38201353 1.0006224 0.38289648 -0.1356082 0.43134916 -0.40666932 -1.3918339 0.32659844 0.96889734 -0.6417074 1.1416914 1.1400158 0.1330933 -1.5139287 0.013577223 1.8747126 2.0401566 0.97898394 -0.05185488 1.7620864 0.26647353 1.0144389 -3.4630089 -1.104122 -0.06693998 1.8780296 -0.28639784 1.4279763 1.7788055 1.2057264 -1.2888035 -2.8918257 1.3443555 -0.80176896 2.4654515 2.984278 0.8518392 -1.0307939 -0.095833436 1.4349834 0.9775128 3.0245316 1.8731837 2.0830264 -3.5737104 -1.7049518 -3.7275999 -1.0168048 0.6980653 -1.0010254 1.2086725	2,4-dimethylhexane is an alkane that is hexane carrying a methyl group at positions 2 and 4. It has a role as a human metabolite. It is an alkane and a volatile organic compound. It derives from a hydride of a hexane.
11173366	-2.8298497 5.695276 -2.0504067 -2.092133 1.0001097 -6.3105345 -6.3092394 2.3381164 -7.353382 3.5966258 4.5152974 -5.0127254 0.9953971 2.1017222 2.2142656 -3.431744 0.117938474 -0.7624587 -7.57537 3.6438892 -5.437658 0.4310037 -0.09382166 -5.335214 -0.1897401 0.41667008 -2.1301672 4.46875 -1.2573975 -6.0748267 -3.5162475 -2.670718 1.728975 3.0323017 -0.042713255 2.4550254 0.9959835 2.1835365 1.1787065 2.170611 -4.5715938 1.8138174 2.1242263 -1.7688732 -6.1269016 -2.7339451 5.134983 -2.0062048 -3.013371 1.8597647 5.8593683 1.2456806 1.5604026 1.1184756 -2.4973738 -0.8249059 -1.043828 -4.53577 -4.982649 -0.7603551 -0.8433794 0.8232355 1.1911118 1.7938575 -1.8528173 4.6249385 -1.5370722 -0.15464064 -1.55316 2.0623991 -0.40498537 6.0411525 -3.7376592 0.57196105 -2.1785145 -0.7913012 -2.6493738 4.1992683 2.6248052 7.1448736 1.7647563 -2.9271734 0.3342173 2.3715668 -1.874256 -2.1780074 2.9127433 -2.0979738 5.4487157 1.0990169 -1.7406615 -6.328865 -1.2784679 2.6180606 -0.8976972 0.8879509 -0.43234274 -1.7537249 -6.911915 -0.2622216 -0.96951526 -1.1076558 -3.297694 -2.3721466 2.4893777 0.21443324 1.4565653 -3.3190553 1.014236 1.3578569 -1.4496402 -4.3443546 -5.0011687 -1.7759576 3.6184459 -2.3976057 4.9615574 0.8321692 0.11968814 3.6526985 -0.40026963 -1.0445925 -5.375026 -1.6242766 5.656581 -5.6319485 3.1964693 5.3454967 2.006118 -0.9716208 6.3165545 -0.9813076 -5.5719423 2.5954478 2.9324474 1.3726811 -3.3586257 -5.444412 0.5214078 1.0799208 -2.2529235 0.1696611 1.9040024 4.492315 11.030477 -4.088502 -0.9168867 1.8725013 -5.5641046 1.3526797 8.151461 -6.108333 -9.209313 1.6419381 -1.112191 0.21103814 2.4024782 -0.16055101 1.3064711 -7.4074492 -0.6963214 -0.94861925 -2.8836923 -2.4429703 3.3463447 -2.5942395 9.775499 3.2826889 -2.3961585 -2.8664758 -2.492566 -2.055211 5.290817 0.35417408 5.0934253 -4.85475 5.1681533 -0.9305115 -6.28865 -3.3773837 7.192053 0.59917265 -4.0847673 -1.2956932 4.1334267 2.6843865 -7.9613514 2.2670174 0.019212663 0.7880517 8.639329 0.0034448802 -0.43434584 -4.285664 -6.0127273 -1.3777092 4.5091743 2.3445914 0.3270027 -0.7463591 -1.2661108 -8.122389 2.1477895 3.5407026 1.2498279 -0.9064573 1.1702011 -1.9655209 5.294368 3.7663848 -0.30689752 6.929827 1.0106502 1.5490611 5.2811666 1.5784028 -4.7245097 3.70657 0.8324727 -2.1532357 3.0780249 -6.64063 -4.6662107 -2.8949873 -9.496257 1.0847269 4.46738 -3.0250077 -2.197723 0.051885843 1.4015242 9.024331 0.73885405 -1.7498686 -0.8738812 1.5150691 -1.3622721 -0.22852272 1.3365837 -1.237747 0.56452626 -3.5225947 -3.107124 0.019955486 -2.5911608 -3.5106184 3.0941823 -0.6097411 -5.4158163 2.6425028 1.7928674 5.7462254 2.8063579 0.57486844 -2.9681718 2.9340248 4.3010716 -4.266245 0.1881098 -5.6988635 -1.9382817 -2.2763457 -4.6907735 2.0202546 -2.9604628 -2.0058773 -1.6417829 2.0750372 2.543809 3.1833258 -0.71336687 -0.9466822 2.1286604 6.5128975 8.252138 -3.9287302 2.3257005 4.5652685 0.27217814 -2.2495363 -5.9220457 -7.702785 -5.2306576 4.896997 4.376536 -1.6323568 3.9963312 0.24894601 3.3171864 -1.9558249 3.9947567 0.5435211 3.9952376 -2.7848747 2.137008 -3.4913764 1.6895578 1.719609 0.29587483 3.8779411	(S)-modafinil is a 2-[(diphenylmethyl)sulfinyl]acetamide that has S configuration at the sulfur atom. The racemate comprising (S)-modafinil and its enantiomer, armodafinil, is known as modafinil and is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disorder. The enantiomers have similar pharmacological actions in animals. It has a role as a central nervous system stimulant and a eugeroic. It is an enantiomer of an armodafinil.
444732	-0.08860564 4.702847 -1.8467593 -6.000321 -1.7168256 -7.43927 -4.6174154 3.0199637 -7.9283557 5.6672344 9.673702 -7.049738 4.735651 2.5100882 4.753082 -4.2207584 2.057454 -1.6343013 -10.524125 4.537982 -4.1317434 -4.525905 -1.1035076 -7.8514595 -2.5542114 -0.013731953 3.6858408 9.347252 -1.6118759 -9.366459 0.12368927 -1.584708 -1.9971377 5.582386 6.710014 5.23907 1.4242963 4.5456142 1.6439339 2.8721695 -0.30850583 1.6131862 -0.08571157 -4.5159316 -2.3655386 0.35905066 3.1777558 -3.4056885 -1.8004597 3.5752037 8.405753 -0.60908294 2.5014057 2.85588 1.1719729 -0.944873 -1.0392103 -1.8867102 -2.4687438 -1.61057 -0.84121144 -0.58589566 2.0521328 5.243018 -5.3542795 4.9117427 2.839339 -0.047323182 0.5024481 -1.294459 2.050737 2.9006128 -7.301377 1.6278033 -4.4937477 -1.5795557 -7.100753 3.411136 6.141478 6.8204727 -2.9565911 -2.0264163 -1.3843225 4.597437 3.02118 -3.7490807 -1.1533659 -1.4348319 5.684595 -0.3853357 -1.1349479 -2.2807624 0.014280032 3.155088 -0.033633918 1.0479085 0.36713126 -1.6168696 -3.7696095 -0.82201064 0.47558653 -3.950911 -3.581609 -2.2305076 0.7575384 1.8803949 -2.082873 -3.8910198 0.007814094 2.1200283 -5.215126 -3.2304795 -9.203351 -4.686296 3.4227433 -2.3326674 1.0724931 7.587471 -0.571996 7.081014 3.6259928 -1.9434061 1.7523606 -0.31895977 5.264824 -8.417275 7.8393493 8.045328 -1.5093375 2.8307753 7.054405 -1.3754925 -10.348707 5.1411877 3.1216264 0.07313317 -2.5310173 -4.6559515 6.8284483 3.0938795 -1.7692862 -0.16617438 -0.3353644 2.9612586 6.7296023 -10.402045 -0.90070724 2.511697 -4.4207935 -0.45740396 1.7622365 -4.308429 -9.153865 4.622736 1.7089119 -4.9760685 0.54176295 0.846627 4.470337 -6.5336285 -4.2551565 1.5685744 -1.5086038 -3.2258306 4.4208655 -2.1022809 7.91495 8.419477 -4.6957936 -1.1648742 -0.6893915 5.623003 3.0541606 4.207915 0.6940166 -3.4234934 6.7465796 3.8782969 -7.401149 -3.9250073 6.28597 -1.9435189 -7.0837846 0.46471214 2.7560353 -0.052647628 -8.456755 3.4127336 -2.5642452 1.3462434 6.730485 2.3450017 2.0068092 -2.0400784 0.43263996 -0.57616246 7.0632463 -0.9287876 1.5567126 2.4157724 1.4564732 -4.636454 0.8463357 2.2582195 -0.0392406 -1.1839453 3.2913234 -1.3631848 5.698322 0.95598954 -1.7172278 5.2630997 4.823785 -0.6961844 5.458941 1.7684815 -1.6958497 1.6398556 0.30612314 -0.80348134 0.7576443 -0.6421257 -6.894675 0.035250008 -5.488791 4.450155 2.5628283 1.1433041 -0.6199901 2.1891966 2.0942328 6.795507 -2.0839825 -3.3178341 0.6852809 0.22589126 -3.708832 -3.2215004 -2.301785 -3.3903396 -0.8318536 0.814718 0.33132815 -1.4437352 -2.282422 -0.076889545 -0.22843531 0.5974352 -5.6516676 3.6194355 3.5761688 3.4931266 2.6652482 3.0155663 -2.8847458 -1.63711 4.162272 -1.5522885 1.0378511 -3.7917113 0.77694255 -2.8503222 -4.1401587 0.1693192 -4.000377 4.0909777 3.545215 2.9772713 3.237629 2.1597638 -0.8121923 -3.6536825 1.4217699 6.226486 4.216359 -3.773772 0.89831495 6.3649716 2.0856278 -1.3877867 -10.134632 1.0797883 -1.738698 5.570399 1.4245243 0.53647107 3.431563 -0.67971754 3.5390222 2.2688313 3.8633232 1.5979806 3.0600746 -3.2484756 -1.1004828 -5.7392955 1.3963786 2.4027922 3.5065491 2.8062694	Trichostatin A is a trichostatin and a hydroxamic acid. It has a role as a bacterial metabolite. It derives from a (R)-trichostatic acid.
5280662	2.029927 4.279251 -2.2017584 -2.742557 -4.979294 -2.512818 -3.451069 0.1658437 -0.9114409 4.9238677 8.758953 -4.480476 2.2380846 6.8602657 2.6793818 -2.8659174 7.1521745 -0.9759295 -8.48641 2.0102592 0.4515461 -7.7982736 -3.0478344 0.13042185 -3.9246843 -0.6122526 0.98658204 7.9569225 -1.573864 -5.6703954 -1.067766 -0.9904834 -0.76652414 4.115291 5.0873685 3.877831 0.01433827 2.988188 -0.6950329 0.80110174 -0.23981321 2.1505375 4.666897 -5.0746727 -1.2190593 0.7128845 0.7219515 -2.2140682 -1.3167804 0.6944764 5.3341427 -2.88854 1.1816008 2.344732 0.49636543 4.6249566 -1.7507807 1.4470311 -0.9316967 -1.0270114 4.0978603 -1.3314849 -2.5459194 5.535625 -3.3535185 -0.16602534 2.9426699 4.8754206 -0.18936577 -2.3193767 0.82705015 0.5951727 -6.278673 -0.4997282 1.5527062 -1.0849609 -2.0370545 4.7719064 4.132256 4.422992 -1.6413292 -1.3633058 -0.5357399 5.8817077 0.69813806 -2.9088185 -0.8320246 -3.362218 6.1743 -3.188953 0.066147655 0.30908078 0.38488623 1.190341 -2.5774436 3.984337 1.7037252 1.6063917 -3.8442948 -0.56032455 1.2194017 -7.102842 -4.4560304 -0.9045563 1.9507438 2.0368016 -1.2543837 -5.043784 -0.51014096 3.4059937 -4.472542 1.8813773 -2.50223 -3.7996047 3.7491345 -1.3200196 -1.6483742 -0.43951276 1.2724913 5.069785 1.3093153 0.28308994 0.7628192 -0.63942367 4.0564322 -6.681345 4.872886 2.084114 -1.0506209 4.8819866 1.1933477 -0.08936679 -5.704434 -0.4155626 5.363493 2.2732234 1.6382867 1.4256852 7.052749 6.9612985 -0.9123919 -0.31809694 -2.73476 1.8155098 1.3974377 -7.1450586 -5.317664 1.8970833 -1.6645668 -2.871901 -2.8303466 -1.7397133 -7.010992 1.8385329 2.08977 -1.5539244 0.60250837 2.61323 2.5521696 -4.0681343 -1.6979733 3.4550726 -1.377529 -2.247548 -1.0426663 0.5189046 4.1092944 3.7561588 -4.981865 -2.3410838 0.39093417 5.2989845 0.25687635 0.9014954 -1.4528521 -1.9905368 2.2902145 3.520462 -0.9963491 1.3249438 -0.82318246 0.32896096 -7.360052 -0.8348836 0.78368324 -0.18677935 -8.604545 4.343714 -0.92021877 0.21759778 4.700409 3.5615351 2.439359 -3.7240798 2.9370875 0.37334102 6.5917234 -2.1109776 1.2666919 1.3359554 0.3234694 -0.5841298 0.74861807 3.6361465 -0.2710213 1.1200532 3.5962973 -2.191166 4.3493986 1.6786325 -0.049517468 3.1442108 1.0870295 -3.877802 4.127347 -1.6193746 -0.20669696 -0.56977105 0.18311112 2.2468576 1.7633075 0.072928905 -2.8607686 -0.036136396 -1.7997501 -0.6779647 2.056397 0.31498927 0.957873 0.5965099 1.2750878 3.1903317 0.9118853 -4.5906944 0.9740876 0.43632278 -0.81591946 -2.7155523 -2.189429 -6.7096643 -1.7141465 1.3500241 -3.2277184 0.5990623 -3.5104992 -2.348489 -0.23363148 2.6398573 -2.4301908 -0.9840261 1.5122573 0.9166363 -1.3592222 0.45560545 -0.81910485 0.27928746 3.0889444 1.4917988 2.008399 -2.1553957 -2.5006955 -2.458638 -4.564792 1.142963 -3.242844 0.2986222 3.5365798 0.5032216 0.90290654 -2.5758622 0.77529275 -1.0593469 -0.70484924 6.4537935 -0.49788916 -0.5761462 0.049926884 5.4945097 0.7669662 -2.7527258 -8.275066 1.0701711 -1.1510441 2.1551752 0.35778242 -0.65061677 -3.3549826 2.4588728 4.065819 3.246985 2.3246636 0.2647854 5.008478 1.9763016 -2.352438 -4.5111427 2.3339264 0.11556702 1.2281693 3.3269796	Dehydrovomifoliol is a fenchane monoterpenoid that is substituted by methyl groups at positions 3, 5, and 5, and by both a hydroxy group and a 3-oxobut-1-en-1-yl group at position 4. It is a fenchane monoterpenoid and an enone.
123132012	2.3949277 9.129917 1.0852798 -4.7461076 -6.08688 -14.753516 -8.276575 -5.4652424 7.0385237 7.202317 8.992147 -5.287037 -3.126139 16.010763 5.573794 1.6184635 16.101221 -3.6424513 -18.480818 13.32635 -3.6118813 -10.427036 -9.872707 -0.8563855 -11.938086 -2.110252 -0.93381876 17.29126 0.016838357 -8.088126 3.757325 -2.5036757 -1.6341261 10.517937 13.637553 -2.6078212 -1.5189382 12.168315 -4.7711596 -2.8329813 -9.462716 12.362514 8.490681 -7.6097593 0.20777234 -10.475515 2.394361 -3.0437686 -1.9196099 8.963313 11.750355 -10.880853 6.015395 -1.673637 6.016548 7.045395 -7.944585 6.6930857 -10.209613 -2.0887988 8.502092 -7.9716535 -5.081449 21.583845 -3.7655256 -4.5677814 2.0500762 3.3610375 4.3049183 -2.168788 -10.786577 4.297375 -10.131626 4.574239 5.091203 -3.0222208 -12.007814 15.812179 3.4245949 14.247594 -4.8710184 -3.3863153 -2.3945506 8.650865 -1.7207011 -10.101021 6.0485854 -4.8662624 19.077065 -4.3619947 0.8661828 -0.27139086 -1.4723685 3.7894213 -4.0638475 6.211924 2.3410816 3.5693328 -3.4648538 -5.5565057 3.6747954 -9.351979 -12.784253 0.1609563 9.939411 7.3998876 0.8852297 -19.249296 -7.1645627 12.696516 -5.199615 1.4580946 1.4479506 -2.4876263 20.022364 -8.587633 2.6197839 4.1424003 7.488225 4.9350405 2.0478017 3.1351144 -8.143903 -0.14050002 13.818209 -21.94767 15.036322 5.663325 -5.1273108 12.408752 4.089234 3.6543458 -17.145418 13.951071 18.129084 7.4843993 4.351253 0.28361577 12.207578 13.650768 -7.500502 1.103059 -3.1411083 -2.7159383 10.742434 -11.391401 -8.536653 9.858547 -8.917444 2.2556062 3.6921217 2.3222158 -13.736416 4.7416487 2.02576 5.467294 10.397939 6.857631 14.38841 -8.931081 -14.9443 -0.9584859 -8.847223 -2.7533853 -4.460769 -4.887278 26.596207 9.621857 -19.240637 -2.8748598 7.836948 9.949518 7.605069 3.8324218 -3.1971512 -4.7162647 6.488121 12.916679 -7.526574 0.06047961 -3.0415335 4.0454264 -12.45058 -1.7949978 5.8703585 -4.5151286 -7.238263 4.1716413 1.0690348 2.1350968 9.711659 1.7797343 3.482579 -3.4359326 5.942751 0.37753022 11.5453205 -2.7691307 3.272009 6.76352 4.095509 -1.3874316 4.969049 12.255258 10.069295 4.685982 7.991399 3.697772 7.062531 12.831585 -1.3777895 -3.3740857 -6.753959 -9.492182 -0.58960974 5.177581 -1.4641309 2.574358 3.66249 0.9932924 5.5689483 -11.519835 -3.4379823 3.2233624 -5.6158457 -9.504044 -2.7702088 2.1581182 5.5445347 4.2962084 6.610371 6.223141 2.058398 -1.2847834 -1.7848029 5.4955034 1.2979963 0.34342232 -9.529977 -6.3454313 -4.775263 0.13754147 -5.833146 2.9327922 -3.1723614 -5.8475432 -1.1860609 2.061971 -4.223401 -6.4846463 1.2285569 2.3459322 -1.4977292 0.22045268 0.46403396 9.175477 -1.0514115 -8.661511 2.6565604 4.632817 -10.379388 0.06029851 -5.518733 -1.333126 -3.3143454 -7.1907425 -3.248244 1.0986372 3.7615545 -1.5483618 3.032573 -7.23743 -1.7623459 10.122196 15.351342 -2.0878067 -1.0023713 -0.496338 -2.2315729 -1.8553774 -12.137245 -8.500252 -10.178295 7.8972144 2.2583137 -8.8213825 -2.837038 -3.2920518 7.499248 0.572226 3.7570817 -4.895229 23.221622 -1.2731282 -1.1548433 -16.536686 -1.1184682 -3.6294508 5.5110717 12.915935	Benzoylhypaconine is a diterpene alkaloid with formula C31H43NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite, a xenobiotic, a rat metabolite and a phytotoxin. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a triol and a tertiary amino compound. It derives from a hydride of an aconitane.
129626805	5.994795 12.976938 3.6635303 -8.594748 2.7100477 -10.859194 -6.646602 4.6111145 -9.24472 8.068889 16.827614 -10.154965 4.262242 6.1534777 2.4030304 -6.6626644 3.419781 6.216977 -21.12706 5.564199 -5.330062 -7.96711 -2.1956463 -11.435007 -10.314286 7.5918684 2.4313846 16.62781 -7.7464247 -11.38178 -0.3913885 -7.598584 -6.0538073 6.544572 18.275517 10.968092 -1.401187 15.859394 -0.78527987 5.967958 -1.4869425 -9.499364 -4.105637 -4.393504 -14.278233 4.8382673 2.529515 1.4756995 -2.7688425 3.645073 13.4354105 4.103246 10.167675 4.2541275 7.3013816 -9.049775 -0.8908191 0.6954868 -2.4141524 -8.46556 1.0578351 -13.41463 3.452965 15.203676 3.0678203 3.2271771 4.276759 -2.3235238 7.777784 -10.233802 3.8839989 1.6280403 -9.100589 5.0484276 -1.857568 5.190326 -10.130719 10.524 4.659027 7.072467 -6.809207 0.19254182 1.139232 10.848901 1.7414185 -2.0587454 3.8400986 3.0983596 17.305252 -7.3408914 0.76399684 3.3195646 10.425507 -3.8777127 -4.462029 2.767645 4.2017307 0.3580603 4.0255384 6.1089816 8.521686 3.902861 -6.7362423 -2.8686326 -12.362471 5.203312 -1.3019817 -1.4004828 6.9557033 13.337236 -10.240704 -0.9616411 -15.813867 -5.2318544 4.7967763 6.0620522 -9.487126 7.9523363 8.501734 11.299066 19.132313 0.5412791 -3.6932585 2.173857 9.752904 -28.770235 17.178955 20.605492 -4.1887536 14.247584 13.445412 -7.845128 -8.353573 6.0073857 12.779271 -3.3381062 5.447382 1.2084386 20.061775 5.3103175 -5.9219303 1.4325726 3.1584673 6.6905384 17.08793 -20.612585 -2.5847363 16.544767 -11.948185 -0.21435955 2.77799 -0.8329954 -17.154205 3.1149344 -3.5011685 3.8500297 2.5454683 15.330267 21.741518 -3.9141243 -13.356971 9.435224 -5.550535 -8.655748 13.585216 -1.3735635 7.5534573 13.696136 -6.4329734 9.466236 5.9608836 16.082554 0.10833566 3.7018225 -3.1033304 1.5340114 22.941347 6.569508 -9.165319 -11.685533 1.4243062 3.5099025 -9.901989 -4.3922634 9.431217 4.383302 -6.4202633 0.31717724 5.107421 8.417391 7.433545 19.372309 0.98217607 -4.129402 2.9171112 4.864543 6.9786654 5.904241 5.2221622 3.0764592 -3.815476 0.26911178 3.9535017 1.7379403 7.922388 -3.5051987 0.7723341 -5.537172 5.9196186 1.5173733 -4.7953596 0.84420145 5.2534604 -9.832867 -0.80260557 -0.6797727 -0.39074948 -2.5795574 13.374186 -4.951264 -4.883235 10.3182745 -7.1437345 4.9435678 -20.781443 1.1316371 -11.133554 -0.4598876 -3.4223862 7.043818 7.8211412 6.1635656 -2.380567 -8.481098 6.33431 -1.6100898 13.877792 -4.1770177 -11.565417 -7.335552 -2.7961636 -0.86057425 4.26006 -7.28178 5.292526 5.661283 -3.7510076 -0.08647154 -3.7319136 12.243232 8.167998 5.241871 1.8129342 1.6641455 4.2238493 -5.4881716 10.355951 -6.2337313 -9.988139 -6.3421597 7.2070584 -7.522868 -2.5161169 -7.249626 10.264485 2.4989667 8.159229 -4.7900763 10.971263 -4.754455 -5.951306 -1.3973106 3.1070287 1.0160763 5.6238813 17.982897 -1.2909676 -3.648991 9.219624 -5.5072274 -5.1534176 2.9123485 -7.4406214 2.7096004 11.429062 6.218036 3.570047 -5.819642 8.4120865 5.957704 10.130106 4.203558 8.66196 -5.303788 7.1441956 -7.430044 -2.5949895 5.6589828 4.4719057 5.692095	2-[(15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite.
7452	1.6713355 6.683884 0.64586204 -2.2803383 1.1769423 -7.2698812 -5.4863176 3.1771374 -1.2627926 2.7897415 7.3465276 -4.6421895 0.6739207 1.6619407 1.2628099 -1.0637193 -2.4594488 0.09951162 -3.8475416 3.172012 -5.00198 -3.9641457 -0.45052573 -3.8778374 -3.0182552 -0.83615327 -0.9351615 2.645785 -1.900116 -2.726955 -3.1433342 -2.1880789 1.3936932 0.45945156 -0.35740423 4.056045 0.16317435 3.6844776 0.7051788 2.2646687 -2.6790376 -1.4635488 0.27752125 0.21653119 -0.2518231 1.2062762 5.437228 -2.7348297 -3.4045208 -0.6989812 6.1677155 -1.4111155 1.9388083 3.111868 0.37853074 -2.0135472 0.57356274 -1.8095889 -5.2931895 1.2030425 1.4426731 0.4625029 0.034465294 -1.3941168 1.2868232 2.8668842 2.6177263 2.203483 -0.11914012 0.6861734 0.752776 -2.2036948 1.3293121 2.0259094 -1.9694582 -4.012737 -1.3268688 2.9224658 6.903044 -0.099855274 0.29983157 -5.83741 -1.7655932 -0.4859049 1.2618881 -3.7599642 -0.848297 0.7179593 2.7849014 2.26361 -0.26125866 -1.9297928 -0.31774762 1.4175727 -1.30319 1.2653004 3.1035557 -3.2514775 -3.1681361 0.29189906 -2.163103 0.78978354 -1.8120055 -1.5158024 -2.2498035 -0.6945256 0.43701002 -4.8157883 4.1347036 -0.012609154 -5.907696 -2.0653467 -1.124594 0.34312794 1.2742618 -1.7352515 -3.7425237 -0.8636072 0.5339569 3.337222 3.337385 -0.95292884 -4.29448 -6.5061173 5.6448517 -2.0124872 3.3437736 4.0447707 -0.7680074 -0.049949795 -1.458913 -4.307131 -3.5927355 1.8416853 -0.30053917 2.8914597 1.1683111 -7.2365217 2.953751 1.1714721 2.9699292 -0.42037332 -0.7966238 3.318032 7.3646193 -1.833672 0.5555607 5.983532 -1.0755 0.12664914 4.249947 -2.960044 -4.0811596 -2.7929058 1.4989704 1.0798935 2.4487238 0.24716055 -0.6682286 -0.3266573 -2.5893734 0.38125497 -4.0852857 0.3085903 2.132846 -2.1626048 5.4141717 3.4396756 -5.0299315 -4.8550324 2.7717578 0.959265 3.954581 -4.445785 5.056041 -1.6053159 7.8901 2.273532 -3.3369086 1.7282441 2.4847865 0.21673138 -4.8020935 -2.1395125 0.08061865 2.0401669 -5.185965 2.6692522 -0.32747367 -0.702786 4.236665 2.2575903 -1.3771822 -2.5703692 -8.072367 -0.9108334 2.4248047 -0.7607543 -1.8522007 -0.7883032 -3.8212905 -5.3995156 2.977244 2.6733584 0.7360391 -0.501159 1.6562815 -1.7451854 3.183538 4.5140595 -2.7296603 4.3926244 -0.88610196 3.228224 1.7814717 -2.3989606 -0.60047364 -0.20727828 -1.2455174 -1.4563937 1.4714581 -3.2413373 -3.5650945 -3.065839 -1.3588481 -1.0996846 9.662891 -4.942778 1.5617845 -4.706969 -0.039464585 6.5333624 2.4298348 0.47134703 0.7572577 0.46415025 -4.669243 2.196663 2.560669 0.72269404 2.4152684 -4.155479 -3.100044 1.1111103 1.2263955 -1.4917879 4.9848595 0.6101004 -4.131949 3.2856312 -0.7456202 6.065881 5.8433013 -3.3645394 -5.603245 -3.0019777 3.4139566 -4.3343606 0.84283257 -6.0928435 2.0543854 -2.1440508 -0.09174073 2.490714 -3.3587246 -1.8962102 -1.2277046 2.3335109 2.245752 3.5173893 2.0930066 1.1127614 4.7464533 6.2236385 8.145191 -2.8033218 5.885707 1.363764 2.5572834 -0.5016705 -5.6248937 -3.8282132 -3.5549426 2.5063894 3.6230152 -1.737621 1.9932185 -1.1065407 1.2302272 -0.18531427 5.4667654 3.143873 2.4851885 -3.4269738 5.821543 0.34255412 -0.3179564 -0.788129 1.9299532 2.0540245	1,3-dinitrobenzene is a dinitrobenzene that is benzene disubstituted at positions 1 and 3 with nitro groups. It has a role as a neurotoxin.
71581165	8.473922 20.717688 6.662688 -9.245471 7.4330673 -24.980316 -4.649088 17.141937 3.6516092 13.824022 17.617775 -16.200085 -2.503444 6.3938727 4.951797 -11.557866 3.918579 -0.24674714 -32.595604 11.839502 -23.474663 -19.73075 -17.608316 -19.07853 -17.175802 8.737715 4.6260805 18.3572 -9.58831 -16.61221 -0.727839 -4.145229 0.9516024 16.900778 19.988266 9.690581 2.6215727 21.792524 -1.4173611 7.2729177 -14.849139 -2.3279297 -3.9315026 -8.308965 -19.598118 1.320852 7.581763 0.5587303 -3.7284765 9.723648 23.742197 0.19986625 14.692743 11.1458845 19.430464 -7.183113 4.6772175 -2.134747 -9.306895 -12.757341 5.7260914 -15.239408 10.5987425 15.873308 -0.97388715 -0.51705235 8.162327 0.49977374 5.4308515 1.8429742 0.41095024 7.1231937 -20.651495 8.8448 -3.0465984 2.756413 -18.141117 8.489686 6.402586 6.3754263 -10.799208 -11.447129 -1.2082655 8.883585 3.5240793 -3.8478158 14.287264 9.665014 18.903795 -8.864518 -3.6401424 0.8846998 6.5138044 2.565215 -7.4113193 1.3058746 14.73688 -1.8871077 6.7624063 5.0253086 11.235302 9.838349 -11.805807 -2.4606652 -4.663004 -2.204169 0.34053707 -0.86026955 7.774237 23.72868 -19.916742 -4.2418833 -14.018217 -2.5478792 15.952618 -0.18187915 -3.0699203 1.426768 15.581927 14.361247 21.757156 -1.8237612 -26.818382 -1.1860046 11.720792 -25.405676 29.850252 18.855797 -2.2748735 21.19174 16.077286 -1.425891 -18.5636 19.409887 25.536633 0.56604797 8.40755 0.49741676 29.739067 14.007497 -2.9025464 -6.5681043 3.3581836 17.826736 29.457096 -25.537333 -4.663568 28.027893 -23.04653 3.62637 15.264751 1.5579355 -24.357521 2.3697627 -6.48107 5.460887 19.701847 22.790106 25.185753 -10.2358055 -15.585838 3.1861503 -21.251797 -13.048443 11.143348 -12.136425 28.581396 12.977134 -19.402658 1.0512637 7.807391 15.398614 10.7396965 -6.9240384 0.57283294 -6.811536 26.734928 11.811966 -2.2578511 -10.751868 2.1528673 -0.27258205 -8.72888 -2.6693156 13.332631 1.539646 -3.963738 -2.2527514 5.8652697 2.455231 14.945587 16.725 0.8464849 -2.6290529 -7.8109508 4.7585373 2.8965552 -1.7916015 -2.016561 -1.5748723 -10.718041 -11.325438 11.7636175 18.407948 3.5715063 2.09724 2.9414628 -2.8439991 13.720117 14.140276 1.8661329 2.3445253 1.1393335 1.7124395 -1.6638201 10.550647 -6.3609295 6.4346046 14.939617 -1.7400955 -3.4025645 -6.436528 -9.342154 8.557701 -21.622139 -10.264745 -5.382272 0.4479254 -1.1066257 0.05181647 -1.4777533 13.836852 -6.8040833 -8.3642025 3.2162957 1.4894958 21.317297 -4.754657 -3.0873775 -4.471642 7.704579 -0.60636485 0.15484512 -8.167502 15.269543 -0.09721997 3.2938366 -6.6659174 -4.8647504 0.47515646 15.71617 8.045478 5.6302643 1.0641794 -2.8700721 7.1632853 6.9920135 -20.520613 -6.2586064 -4.6150074 0.1062624 -9.663169 -2.3850045 -5.0008783 8.981219 -3.1772733 5.582104 1.9056337 12.473144 -7.109451 -0.5406581 4.9537187 13.897155 -0.029628575 23.436476 7.1473727 -1.6051054 -14.700827 2.540062 2.4059873 0.84078175 -7.3994255 -9.420006 0.4670757 16.469927 -7.561741 0.07913369 -7.9449234 9.077791 -4.278398 18.94316 1.6407819 16.807869 -7.7544713 4.5085917 -20.56224 -2.4842925 9.207321 6.9937925 9.507157	(R)-3-hydroxydecanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxydecanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxydecanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxydecanoyl-CoA.
46174031	1.5694993 12.842316 0.74584496 2.9639497 2.785401 -25.511715 -3.405533 0.11820076 12.876329 7.067306 -1.818684 -8.033037 -14.736409 9.435227 4.051225 -0.99355215 7.328204 -9.600491 -34.94 17.029634 -8.36182 -19.293032 -16.043785 -5.835634 -13.497595 6.748083 -0.7144911 9.443038 1.4212652 -5.894016 4.0362153 -1.0180688 4.919468 14.488255 25.87854 -4.4283133 -11.660589 13.687178 -0.16913645 -1.9880166 -17.15155 5.4412103 -0.26832092 3.9225528 -5.197389 -0.9090499 -3.2358463 8.527323 -2.45513 26.6763 7.040459 -7.318014 12.261048 0.64731634 17.279165 1.2999048 -5.782898 11.718007 -8.014417 -6.1069355 3.3019843 -8.629364 2.088297 12.72039 -8.6407795 -2.6628795 4.953722 8.818011 -2.955866 -8.0087595 0.79265934 9.618565 -15.023249 4.381025 1.4810495 -9.305485 -20.662327 17.940645 1.3875673 6.4320555 -14.28362 -9.454227 -5.7570305 7.2647862 7.2010045 -5.474994 11.51595 2.0427089 14.103499 -6.9846015 -0.8611664 -0.8950794 -4.1813626 3.5097606 -5.6756372 -7.104796 8.443659 0.36039737 0.83071417 -4.4152937 15.92685 -0.918251 -17.341963 0.82102704 16.138641 5.116799 0.8276962 -0.15364961 0.46793637 7.2987375 -9.617773 7.3818665 6.1691422 -1.4554884 24.349003 -14.839783 -3.4777343 5.954394 14.80081 11.28873 11.208946 3.2104228 -21.217012 -2.7009242 7.968003 -26.37754 24.413458 8.940679 -18.07503 8.82144 3.681367 2.979252 -15.244512 23.26618 30.542002 4.6572175 8.931624 -2.8746865 15.368371 17.19335 -8.440515 -1.2548558 4.9840264 5.340386 28.070028 -5.0500045 -13.226276 27.029182 -18.744692 5.0003586 14.056694 7.8224564 -7.8488355 2.0710979 -3.07118 11.044841 28.028975 14.182916 22.321632 -6.0385137 -23.239256 -1.9869747 -13.501708 0.7843011 5.6011634 -4.9708686 38.637157 10.371255 -12.637942 -3.2485282 8.915025 12.26649 11.185827 -6.2587647 -2.411125 1.3068587 15.233315 14.472776 -3.215222 -3.3616028 -15.619256 4.2085714 -12.367916 -3.889057 5.349146 -3.4114513 7.282467 -16.629416 8.367549 -1.8080738 8.052815 6.9460444 2.1008468 8.046505 -2.05256 12.630046 0.03540288 1.1598859 3.3280287 3.794058 1.14517 -4.8813963 9.348694 15.638013 11.440846 -0.9893727 -4.5636992 0.84875965 -1.692766 11.112087 2.6998305 -2.059752 -11.4196825 -5.44747 -6.570802 13.270566 0.54765093 -0.91982555 3.1757498 -8.775528 -3.124539 -6.514351 1.6863283 13.892183 -7.623838 -16.273485 -17.80244 -2.0271232 5.6429996 7.582132 -0.06853925 4.1148987 5.208245 5.089526 -3.1720464 5.742508 17.91496 -0.49774253 -14.938442 -7.8892255 -5.6267333 -4.459084 -0.17857538 1.1410673 8.45701 1.2710648 0.8565117 -9.191723 -1.782188 -3.6521306 4.194961 3.0172508 -8.930897 9.5246105 9.913172 13.445819 -0.072064646 -25.10719 -5.514599 5.20568 -10.564523 -6.574372 2.0124943 -3.7378616 5.697486 -8.795897 11.721062 8.50159 13.112906 0.0465991 -0.4314021 2.6732485 0.92337966 -3.8154767 20.910757 15.56628 -0.1577864 -11.780335 7.9195113 8.621066 4.6365786 -10.639322 4.5882254 0.26067063 10.740489 -16.536913 -8.855508 -3.7486393 13.50451 2.3459644 4.7063856 -12.156152 23.584478 -0.9937259 5.946617 -21.020622 -0.64406127 -4.571219 6.25982 4.9537573	Lividomycin B is a member of the class of lividomycins that is paromomycin in which the 2-amino-2-deoxyglucopyranosyl moiety is lacking the hydroxy group at position 3. It has a role as a metabolite. It derives from a paromomycin.
57330529	-3.3763008 5.7670403 -0.9229176 -2.7525778 0.44540516 -18.14472 -4.2345576 3.4256155 4.500744 2.0930288 5.9179044 -10.58778 -4.1239243 13.255724 8.64948 -1.5070046 7.466696 -2.999122 -20.608873 9.43583 -6.450988 -11.7780285 -3.1255817 -8.982081 -0.39788482 0.41737422 -0.37639478 9.224179 -2.5211365 -3.6699808 -0.6883706 -0.4309399 6.625605 6.9103713 7.1906605 4.828623 -0.77682513 5.3263903 2.9745283 -0.6552179 -5.690555 3.419657 -1.5647697 -6.827482 1.2628448 -1.7247971 7.6085806 -1.6988312 0.6801928 14.741611 8.668379 -0.010796785 5.3998427 4.890062 3.7763672 3.1629226 -7.8235264 -1.7185117 -4.1396303 -1.4081951 -1.8172597 -5.1576176 -1.645062 2.3179283 -4.1307335 0.6341601 2.237944 4.1712885 -2.521011 2.0230873 4.251286 0.7462304 -4.2108865 2.7343428 -2.9120128 -8.138742 -13.285746 15.187336 8.139645 8.922007 -2.1314359 -9.226313 -1.6736526 1.493853 2.999174 -2.2505655 1.9745865 -0.99019253 11.431948 -5.7223544 -1.5871121 -8.798223 -2.3222582 1.6598492 1.479446 -1.8413619 4.3768835 1.2454152 -6.106621 -1.2869908 2.0933359 -8.548246 -12.841888 -2.4582193 10.178224 3.5990741 -1.4208292 -4.0758104 2.9266996 -0.8148863 -7.922532 0.54542375 -0.71983624 -1.4637339 13.002513 -8.843537 0.3207665 0.97022575 7.2305193 11.391536 7.573379 1.3943478 -9.718276 -5.889792 10.444477 -13.198124 10.71535 9.473339 -10.612882 4.382348 2.7328303 3.304118 -11.800831 5.9381337 19.305717 7.6378856 0.27633238 -5.8977075 9.628343 12.858834 -5.627287 -3.1032114 -0.15492004 7.8688507 19.475765 -9.469784 -4.300436 6.145008 -10.372537 1.2385159 13.252473 -3.0839655 -17.150463 3.2804308 -4.40497 5.5769043 13.108154 3.4150763 6.591 -10.694978 -9.775921 0.8793969 -4.5204005 -3.950999 11.448816 -4.6268487 23.278292 7.3277082 -5.7130013 -5.7694263 3.0159404 6.1653643 10.3956175 -3.4755797 0.91403574 -0.19251758 9.460996 4.680385 -6.3260455 3.4050784 0.9592457 -1.957332 -14.312729 -3.2999651 4.6656647 -2.9946253 -4.942699 -0.26414073 0.08453898 0.7982838 9.970561 0.2081848 2.2765484 3.4019299 -7.677828 1.5508386 5.7436786 -0.83374274 -1.8079277 -2.6313536 1.1805675 -9.538811 4.530992 8.627103 0.9222419 -0.60134745 -1.6036636 -1.2403313 5.4365087 5.4978676 -1.3329355 5.63178 -2.8375113 -0.87689936 3.9952767 4.6255436 -2.6124415 3.6601784 0.14807618 -6.804853 0.048122123 -9.632795 -7.1322074 0.81662107 -6.9049497 -5.3041162 4.69596 -1.6767958 3.503399 -4.015797 3.889795 10.793919 3.4870028 -0.97659 -6.0748544 -0.0021825135 1.6369653 1.1053278 -4.9283423 -5.095976 -1.207458 -7.445779 -6.5693574 0.62025505 4.763135 -2.1569405 4.672059 -3.0514064 -4.6668215 0.60548306 3.1390014 7.374996 0.13323548 3.126015 -1.393285 3.0850623 4.1636176 -11.710277 -0.3536651 -5.284535 -3.8641057 -7.2709913 -4.185339 5.77645 -8.115047 -1.9013916 2.2656484 1.9399111 4.0993834 5.036996 4.575315 -1.8507175 0.15139572 12.383397 15.714985 3.8719761 3.6565318 2.575374 3.6499543 0.8440769 -8.550586 -8.794552 -3.451044 6.0360465 8.406085 -8.51768 1.4283803 -1.8645039 12.470604 3.6335979 2.9024541 -2.3923883 13.976884 -2.9806964 3.0684397 -10.522804 2.2127383 -5.1517844 6.149984 4.889974	Kaempferol 5-O-glucuronide is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone.
71581149	9.14703 21.270138 7.07602 -11.287893 8.311994 -26.004036 -5.1001596 18.98344 2.1546125 14.573782 18.765663 -18.550037 -2.265344 5.15279 4.3185616 -12.6114025 2.9446392 1.7221377 -34.659435 11.22337 -24.88382 -20.42965 -17.461935 -23.092249 -17.65347 11.4670315 4.6340294 20.543774 -11.241306 -17.553822 -0.27493703 -5.3888783 0.90363747 18.251898 21.612112 11.245752 0.73647594 26.116821 -2.2890983 9.353101 -15.5052805 -5.424378 -4.1054273 -8.637177 -22.329477 1.0312043 6.506066 1.4996433 -3.9217072 11.496498 25.606325 1.336643 16.295681 12.654039 20.76435 -9.683468 5.0434566 -2.575211 -8.788009 -13.474949 4.9937983 -18.357153 10.558451 19.372683 1.3228025 -0.52326465 7.451141 0.20124084 6.1639085 1.1059685 0.11118224 6.057086 -21.45577 10.937524 -3.5292816 2.9015129 -17.914661 10.019806 6.629983 6.5588236 -12.878998 -11.928359 -0.9448664 10.757343 4.1124163 -3.7883964 15.386538 10.455006 22.224169 -10.59252 -2.7452683 3.096691 8.343615 1.963675 -7.062471 0.6079546 14.979535 -2.02902 8.418886 7.807939 12.850767 11.503998 -13.097868 -2.4223993 -7.365951 -0.4326581 1.13634 -0.12763658 9.173852 26.352352 -21.099957 -1.8233271 -16.067253 -2.8867364 16.421928 -0.63809574 -3.3567493 2.3308678 17.329416 17.279444 25.164322 -0.451743 -29.168896 -1.2773155 12.720204 -29.53538 31.407862 21.642763 -1.6420611 22.683453 19.379864 -3.933953 -19.21941 20.32995 27.16071 -0.3689304 10.144345 1.4416976 33.128193 13.255317 -5.068178 -6.0284495 3.6639585 19.118979 32.482548 -29.649685 -6.348339 31.26324 -25.362356 3.897594 16.44698 1.4261959 -25.70782 3.1807687 -8.444297 6.8139935 21.248287 25.760006 29.19562 -10.010704 -17.917582 3.7885451 -22.986115 -15.140914 13.414547 -11.316044 29.808306 15.84428 -20.312653 3.2432313 8.89243 17.605541 10.097431 -6.8631153 -0.12233509 -7.122758 30.416172 12.854442 -6.2247734 -14.637086 2.4520345 0.21721321 -9.825438 -2.440551 15.352004 3.031865 -4.4580345 -2.1823416 7.594263 5.314346 15.499596 20.21119 -0.43613994 -2.729639 -8.174784 5.24811 2.675459 0.36857623 -0.23696057 -1.0495884 -12.967262 -11.640585 12.742356 19.162987 4.1817164 -0.7779336 3.1871169 -2.7578268 13.528382 13.999388 0.50360495 2.0143 2.8935657 -1.1836746 -1.7134935 9.989795 -8.659518 6.150405 17.440578 -2.9677563 -4.440303 -4.8726463 -10.749106 9.6345415 -26.941433 -9.613158 -6.7964635 0.24759562 -3.1152322 2.6714942 -1.8541065 14.32615 -8.60617 -9.41991 3.1434577 1.5906346 24.565475 -4.3990345 -4.073917 -3.698207 7.298837 -1.9859215 1.1605878 -8.9370575 16.097036 1.3178915 4.263835 -7.635066 -5.9806023 2.7995682 17.221554 7.442733 5.2536445 1.762995 -2.5973175 6.3489804 8.4462 -22.99787 -8.498219 -5.9370427 0.2599796 -11.260249 -2.3334172 -6.275862 10.597211 -3.5085256 5.604382 -0.47661322 14.582014 -7.908726 -2.4517925 3.7090182 14.12428 0.64668417 23.146597 10.491199 -3.0412576 -16.145746 4.824316 0.86602503 -0.6606372 -8.083386 -10.476314 -0.63757205 18.777664 -6.2921295 0.5538006 -7.780822 10.798897 -2.4738412 21.091686 2.4072134 18.08204 -7.311666 5.6064916 -22.407433 -0.3321696 8.88518 8.29705 11.016421	(R)-3-hydroxypalmitoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxypalmitoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxypalmitoyl-CoA.
11182781	-1.2437558 2.896349 0.8782399 0.110638894 -0.057469524 -7.7161136 0.1752204 -1.4952703 5.0731874 0.9502765 -1.3404894 -2.0737422 -4.5604157 4.2193704 1.3651141 -0.1415036 2.5698304 -3.4481807 -10.143916 4.001098 -1.7934483 -6.507382 -4.928308 -1.3260574 -4.584896 2.0575066 0.76072603 1.4241657 1.8043623 -2.1260455 1.0468554 -0.46613324 2.2076783 3.6672473 7.953973 -0.80348873 -1.3256129 3.1051834 1.0156215 -0.118677035 -5.330461 0.79893285 -0.6735406 1.0487247 -1.5666496 -0.046741307 0.49126005 1.844708 -0.93770087 8.341682 3.2849312 -1.1968299 2.9958024 -0.6148563 6.132457 0.7629626 -1.7022841 3.849479 -0.87871295 0.19352008 2.3527467 -3.2300634 -0.035740018 2.7184308 -2.840935 0.36141503 1.049847 3.2109067 -1.4407794 -3.9358623 0.36790192 2.1640165 -2.835887 1.1812414 1.3549489 -2.0628788 -5.349667 4.0330906 -0.7586728 0.40572256 -3.4902327 -3.1445081 -1.6885091 0.82002956 0.7867684 -0.60094327 3.917433 0.096685424 1.8120356 -0.9722568 -0.19158465 -0.96715665 -0.74451655 1.2327603 -0.7051953 -1.8179703 3.2849689 1.5455084 -0.13687658 -2.3417296 3.5416934 -0.41089365 -5.690056 -0.062676996 4.67484 1.6511695 0.0816593 1.7854254 0.60246134 -0.02954992 -1.9644054 2.2947614 3.0488544 -1.1015084 5.643761 -4.685219 -1.6251485 2.2282376 4.9230504 2.402144 3.0111108 0.9896016 -4.8123555 -2.5716474 1.9631207 -7.0025535 6.139046 2.591732 -5.736464 3.1901906 -0.9290717 2.6550658 -4.3766847 4.6923957 9.499909 1.2788715 2.3704112 -1.7233753 5.208549 5.110233 -2.2208705 0.44944072 2.0897653 1.052428 7.0065565 -1.0795941 -3.5890949 4.923947 -4.780423 0.7960595 3.9669962 1.268754 -3.9443157 1.5326573 0.37065566 1.447742 7.592814 2.553681 5.817779 -2.7609248 -6.8424435 1.0670582 -2.440971 -0.35730642 0.96146464 -1.1052967 10.9969225 2.8337076 -3.607298 -0.86153823 2.4555523 3.6057687 3.3132565 -0.01730869 -1.4511604 1.3528879 3.7012384 4.574256 -0.8296208 1.3239357 -5.2606754 0.6170839 -4.9013596 -0.09007552 -0.09364696 -2.079324 2.8278732 -3.9920475 1.2571323 -1.3353406 2.7568536 2.0249965 0.9137847 2.1008084 0.049288824 3.192815 0.99147844 0.61989397 1.112834 0.3018648 1.2184693 -0.24007085 2.1068344 4.8865385 2.2815557 -0.7271484 -0.6054692 0.08308721 0.9657397 3.1023133 1.39986 -0.9145191 -3.3233156 -1.1671033 -2.4697068 3.3918233 -0.16462964 0.5506996 2.3186717 -3.1906528 -0.85326815 -2.564815 0.07463786 3.9290197 -1.1883409 -4.5579734 -3.8561769 -0.17080797 2.0233204 0.6052381 1.4859203 0.092741884 1.277864 2.9015281 -1.4278985 0.27976513 3.8248076 -0.081288695 -4.001786 -2.0907102 -2.3507023 -2.752098 -2.555365 0.12999997 4.07983 0.7673366 0.31576508 -2.4479594 -1.0465567 -2.1694977 2.4293418 1.4920769 -3.2627754 2.980131 3.9035954 4.302671 0.4636302 -5.569126 -2.9582708 2.2614043 -3.93471 -0.98737544 1.2670195 0.9388362 -0.07188077 -1.1350025 3.1423566 0.53485554 3.9925313 0.4185078 -0.18809615 0.23451334 0.61741924 0.79258627 6.375301 5.90509 0.693784 -2.4598885 1.4965526 1.9149903 0.040153284 -1.8830395 0.5864994 -0.07988143 3.2382922 -3.1791859 -3.4879932 -2.8580823 3.8425016 1.4427308 0.91185445 -2.1479282 7.0378604 -0.24386814 0.62036973 -5.785875 0.5434936 -2.335208 2.8513768 1.2744243	1-L-1,2-anhydro-myo-inositol is a conduritol epoxide resulting from the formal epoxidation of the double bond of (-)-conduritol B. It derives from a (-)-conduritol B. It is an enantiomer of a 1-D-1,2-anhydro-myo-inositol.
566787	0.9510251 3.117009 1.1370871 -7.8020754 2.744163 -8.340097 -1.8777673 5.5136805 -5.3644013 3.0937116 5.667266 -9.531456 0.97944915 -0.6020112 -1.8192129 -5.6957836 -2.3738337 3.9936614 -12.593278 1.3095679 -5.7813897 -7.0076632 -0.3719756 -12.005335 -3.41459 8.425269 0.6973135 10.824273 -5.4532714 -8.980752 -1.006941 -7.665611 -0.8128551 6.2131963 6.345692 7.4626827 -5.2968407 16.993305 -0.14859265 10.982399 -5.205681 -7.141624 -1.8090392 -2.0753024 -13.54695 0.7693789 -0.51560676 1.9244162 -1.2158883 5.45132 8.735635 2.5073128 7.6793423 4.4701424 7.6732554 -6.6440797 2.8204572 -1.3924195 -0.4728262 -4.037933 -0.45223117 -11.290676 2.75505 11.204922 2.3438013 2.3306813 1.2656331 -0.30885953 5.05194 -4.022053 0.59392875 2.2172804 -6.5842776 6.1273026 -2.5776052 -0.023189232 -5.115488 4.1435323 1.4747276 5.0101476 -6.7721353 -3.6165204 -1.6728158 6.786103 3.4140635 -1.7781407 2.9904263 5.4241986 10.3428755 -3.862846 -0.7118711 6.200794 6.131703 0.344912 -1.2736378 0.62421346 3.5604923 -0.430292 3.5895894 5.7517633 5.452736 2.6322 -4.4646497 -2.559012 -12.163792 3.6624398 -0.5108302 -2.5355647 4.7039533 10.882477 -6.548614 3.8159196 -10.752021 -1.3648403 2.7922585 3.1940258 0.7266104 4.7383146 4.711872 8.570244 12.035061 1.3212103 -7.080463 -1.1898414 2.5048769 -18.218582 10.5258255 14.404717 0.55889237 6.6419306 11.678437 -7.371496 -5.3084693 3.6783054 6.7889934 -0.3385312 4.055282 2.2353973 17.574408 -0.038587324 -7.798125 1.8741779 0.61196816 6.083186 13.885414 -16.222569 -3.3844628 10.9126 -8.159303 1.4972062 4.2668443 -0.8201248 -12.087037 2.2386353 -5.2689066 5.347293 6.9501286 10.8449135 16.98005 -1.0772464 -11.908138 5.588144 -5.4342275 -9.4825735 7.0472407 -2.8834438 6.8043027 11.597182 -4.31698 8.538678 5.8672237 10.06881 0.3183539 4.3356586 -1.1140229 -0.4658481 17.818089 5.922723 -12.537618 -14.141521 4.7147484 0.46865916 -6.9440722 -1.7366211 8.238695 4.558625 -8.31314 3.4001017 4.518561 10.089382 9.170626 15.922644 -1.3481145 -2.534647 -2.365207 0.705821 2.4329686 9.016351 5.3997483 0.39969146 -9.689025 -1.3346195 3.671214 3.814196 2.8356187 -6.223416 2.9918401 0.65298146 3.2372448 2.9593682 -4.254814 -0.14862564 3.416091 -8.289213 1.0520849 -0.6876389 -8.451326 -1.4047058 10.831613 -2.6111789 -2.7747762 7.9301257 -7.032089 5.2082324 -18.372114 0.35204673 -4.9861093 2.717328 -6.4156947 6.661102 3.9912312 4.0951324 -7.690325 -7.22937 3.8941574 2.0074186 12.976359 -0.2731946 -6.1465244 1.0694704 -0.6420567 -1.0210898 2.3401022 -2.8109326 3.882192 0.32386845 1.2309418 -0.36683336 -4.683578 5.210523 7.0140605 2.454813 -2.4717057 1.8282804 0.455876 -1.685396 8.333404 -6.459827 -5.6345816 -5.713342 3.8707595 -8.633121 0.72713137 -5.134409 6.8676395 1.7580905 1.2350786 -7.3417077 8.243435 -4.0928845 -7.485114 -1.6983471 6.4594913 7.20432 3.3456957 9.893601 -3.6549463 -4.9960604 3.2119253 -7.2695637 -6.491219 -0.95434034 -2.3156898 -2.4426396 7.754873 3.7641146 4.0311527 -2.1788623 5.749108 2.151118 13.002634 3.531374 6.8550982 -2.6448524 3.3942735 -11.036249 2.979766 2.3760839 7.57266 6.9062314	O-(15-carboxypentadecanoyl)carnitine is an O-acylcarnitine having 15-carboxypentadecanoyl as the acyl substituent. It has a role as a metabolite. It derives from a hexadecanedioic acid.
56927904	8.5697155 27.068583 5.110582 -9.445589 4.8297877 -27.424255 -8.399902 13.616948 -3.7625043 19.562166 26.72675 -17.312304 3.477648 11.608833 8.518178 -9.964658 13.291463 4.69705 -41.530853 16.620333 -17.652952 -16.643402 -17.413645 -20.78615 -20.73002 10.547178 5.6082864 26.350855 -9.974798 -17.660038 0.15680975 -4.417817 -0.437384 17.817333 31.11393 13.360849 4.963909 24.33016 0.88156366 6.480154 -9.006337 -7.010026 -7.363893 -8.818444 -24.734566 2.8288455 7.7109866 1.3904692 -5.1224666 12.71585 26.683317 4.82849 18.104685 15.5399685 19.465244 -9.313599 0.019874096 0.8486266 -7.856358 -16.708387 5.2681413 -19.080376 9.693756 25.848997 -2.9255726 -0.1783455 7.6850796 1.8871694 9.315553 -6.459114 4.965324 5.2030897 -22.866034 9.290043 -0.5277325 6.789282 -19.9711 16.742584 9.697304 8.033211 -10.002665 -7.124672 2.2372522 18.780298 3.7294211 -2.7285893 9.752516 4.4680657 23.831713 -18.320484 -2.4570038 -0.120723516 15.155746 0.48636886 -8.714845 -1.671955 12.894791 -1.1014061 6.8055444 5.97067 13.071336 9.054677 -15.824464 -2.0896902 -7.136755 2.7744112 0.89718544 0.97794235 11.617604 26.936558 -21.047333 -3.8285053 -21.17836 -7.7715683 11.930835 0.16797796 -11.244813 9.23392 18.242651 19.983763 28.628714 -1.703716 -19.065626 1.0628598 20.619898 -37.26298 35.766113 25.859219 -9.602787 30.416794 20.071438 -6.0301356 -20.816555 20.541187 33.275723 -3.7869132 10.974034 -0.38874644 34.21829 21.015327 -2.6818013 -5.605906 8.332277 19.43293 32.895966 -33.812363 -9.719487 33.54586 -30.07191 2.224689 14.421773 -2.076348 -31.934269 5.9514804 -9.557908 6.7476063 17.481628 26.830147 34.67646 -15.367822 -21.84562 6.6673875 -22.278389 -12.496019 17.050444 -9.007309 29.787699 20.25496 -17.241623 1.762992 5.770985 16.438295 11.894523 -2.7097008 2.2221637 -3.4070144 32.673206 10.138879 -6.499582 -5.2252293 1.1388786 0.4179721 -9.282693 -2.516355 21.592163 2.7448223 -5.086986 -6.658003 6.0207543 3.244327 16.098476 18.78133 5.134898 -6.5501437 -1.3365728 13.530465 8.703689 -0.750456 2.5471613 0.9314071 -5.735551 -8.007503 13.699176 13.912443 6.7142577 -0.69195515 2.753511 -9.524523 14.321 9.35594 1.1066678 8.006831 7.6037927 -4.421989 5.14931 8.606066 -2.1030247 1.3308692 16.32387 -5.4007893 -7.164698 0.1425566 -13.078151 10.400055 -28.657038 -4.814794 -13.625322 -0.95044345 -1.888044 1.9892502 5.3327794 13.226991 -6.4872537 -9.950835 1.8804036 2.5422428 25.51156 -6.79835 -11.053822 -11.736856 3.0833852 -0.7821104 -0.07625005 -6.8918567 10.126404 2.5877366 -1.5763364 -7.9983335 -6.866451 10.793162 21.73875 9.954469 4.14246 2.1795938 2.389223 2.804513 12.824253 -21.016031 -14.005201 -8.084861 1.3027918 -12.437942 -9.119209 -5.938272 7.485817 -2.2047687 15.7802 -0.46053153 16.015142 -8.11131 -4.827669 4.4400234 11.575197 -0.9191402 18.343752 17.354528 -3.4647865 -9.710779 7.5259347 -2.1464531 -4.3308735 1.0060159 -10.9652195 4.058632 17.629217 -1.6665542 1.1072036 -11.644853 14.52486 1.750671 15.920496 -3.2686734 18.364647 -6.43677 6.7446833 -15.907741 -0.64794517 9.489239 5.849863 7.32446	(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a member of n-3 PUFA and by-product of alpha-linolenic acid metabolism. It is an unsaturated fatty acyl-CoA, a long-chain fatty acyl-CoA and a timnodonoyl bioconjugate. It is a conjugate acid of a (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-).
86289149	6.2197366 18.660452 5.2550683 -12.164856 3.9269311 -22.724775 -2.9950848 12.445229 -2.049242 9.399653 12.897441 -16.828686 -1.351091 0.7603432 -0.9575118 -7.190701 3.6580803 8.747395 -31.749556 7.5988746 -14.319103 -14.051025 -5.828109 -24.564295 -12.7866535 14.327705 1.6168516 20.654823 -10.620714 -12.633535 1.8039712 -7.9090576 -0.949396 15.512878 25.016094 10.4527025 -8.305946 30.24754 -3.030063 11.041239 -11.434071 -12.859889 -5.5561934 -8.733379 -23.837103 0.96519196 -3.1921744 8.727184 -3.2162564 19.7123 21.05169 5.8816075 16.374235 11.225122 19.111994 -14.548112 -0.00090521574 1.2867975 -5.040734 -9.418861 0.3611879 -24.637644 4.789055 30.072737 6.615743 2.7809181 1.0214813 -0.7852868 9.994611 -6.796743 0.48077393 1.2508976 -17.868576 15.100696 -2.739675 0.3223458 -13.84872 18.597294 3.7243676 5.554786 -15.237839 -7.919483 -1.680874 13.57187 3.7565267 -0.78326136 14.036234 8.407759 27.813818 -15.124559 3.9958963 9.154325 12.597845 -1.6178547 -1.8703345 -3.4742148 13.376653 -1.7033359 13.945979 10.748759 17.27663 10.532221 -17.859756 -3.071171 -13.482725 8.501282 4.2532754 1.9217966 9.284872 20.97032 -14.321416 10.06898 -14.677253 -2.7953663 9.672586 -3.7878273 -6.863081 8.70614 17.688984 19.731575 27.649696 7.1450357 -22.112541 -2.234006 11.123637 -37.588932 23.929201 26.864988 -4.1550965 20.184805 22.249958 -9.208332 -14.657397 16.731184 28.235754 -3.322805 14.504649 3.6433918 33.345123 9.273693 -14.427707 2.0640402 0.8670598 10.509416 33.076786 -33.08267 -12.415956 30.658752 -24.096308 4.659873 14.023789 2.672015 -22.063095 5.415317 -10.259543 11.663811 23.262283 27.073265 39.175797 -6.7121687 -28.328056 6.4310665 -18.954342 -12.976039 16.582226 -1.7360812 28.210623 20.47234 -17.302979 12.31603 15.345865 24.016731 2.4921343 1.0392071 -5.81247 -1.4729846 33.514313 14.203329 -20.449816 -20.621904 -3.2048945 3.2693782 -13.975459 2.2112432 15.744801 6.6911554 0.4504185 -3.210402 10.498552 13.337734 7.978157 29.513712 -0.021686345 -0.9747238 -0.8284879 7.2668376 6.237005 12.879193 5.7664933 3.3890488 -15.018137 -3.4269998 12.295436 13.419341 8.670607 -10.339691 0.92884094 1.7094724 3.781804 10.121943 -6.416805 -1.5896946 5.49918 -17.034204 -2.0592825 1.5652504 -13.404976 -1.3117344 24.082521 -9.082719 -10.4787855 8.168741 -10.865054 15.084907 -35.06323 -2.7846444 -14.956218 2.4278142 -9.33625 12.638162 3.7987092 7.8034 -10.306798 -7.9145575 -0.4485002 1.420684 30.031797 -2.3932009 -14.801508 -2.6229353 -3.6631558 -4.588875 5.386623 -6.0727916 12.309738 5.6531186 1.788485 -8.129381 -5.99505 12.691645 13.225962 -1.3190327 -5.0159144 5.4251037 7.396672 0.45316425 10.1378565 -23.791025 -15.103515 -3.5654624 -0.40976042 -13.021677 0.238641 -8.75476 14.692095 -2.748476 5.5311456 -10.780708 16.960665 -8.757264 -9.682426 -3.7974086 5.353841 -0.39378163 11.370339 30.998444 -10.035983 -17.264046 16.5584 -4.392284 -4.836434 -5.55128 -8.969601 -4.9498053 20.302069 2.0038378 3.114609 -9.136613 15.324812 9.828985 16.191084 -1.4847214 19.912834 -2.7466218 9.170002 -19.360134 6.3964357 -0.98160434 12.466094 12.4373865	1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).
90008792	5.3219304 20.280485 3.076563 -7.9711733 5.263989 -26.559666 -2.2024465 14.833061 5.652724 12.543946 14.305823 -17.366196 -1.6702002 9.723962 5.2168136 -7.8363976 6.5893044 -2.874469 -33.444817 15.381292 -21.971031 -18.181263 -20.159792 -16.910143 -17.306616 5.9736004 4.629885 19.711103 -7.6645455 -14.642653 0.8322573 -0.34467673 1.9038371 17.478796 21.304058 8.448267 2.9024496 17.61349 -1.5125293 3.6559868 -11.661903 0.78314763 -5.6005287 -8.630956 -20.882706 -0.9657543 7.658677 1.128458 -1.3094816 12.073561 20.601088 -1.0370362 11.378711 11.301136 18.202295 -5.170696 3.7243404 -0.7263657 -8.361424 -14.036197 2.9629655 -14.175272 13.464595 19.075256 -6.318511 0.15526652 7.525549 3.2898939 4.6992865 4.0848784 -0.36307818 9.756932 -23.246784 8.38166 -1.6400912 2.047561 -19.28492 10.324984 5.9057055 8.465255 -9.092553 -7.3605947 -1.8695681 10.6327305 2.5131903 -4.7249713 12.936518 6.328746 18.930468 -10.680329 -5.3642583 -2.452038 6.241993 3.7437823 -6.4479265 1.8036687 13.3087435 -1.0712634 4.536283 3.5010757 9.898941 8.776397 -11.960027 -1.848759 -0.3701823 -3.0338736 -0.88208944 0.5087735 5.4108334 22.67807 -18.543556 -6.527507 -13.271129 -2.401873 13.297135 -4.036568 -2.2720232 3.420938 13.324948 15.044523 16.808455 0.60849553 -25.540695 0.7242914 10.033074 -22.029324 30.539343 16.849346 -4.580651 18.97117 16.010162 0.71823335 -19.722448 19.868042 26.39888 -0.5374398 6.915295 1.7148621 29.445745 15.654024 -3.3469815 -5.802888 3.486814 17.144266 27.450466 -24.873451 -7.443831 25.471598 -24.148458 3.788262 14.76846 -1.1236398 -25.828823 6.0163374 -6.500578 3.6359096 19.48553 21.071695 23.814474 -12.348082 -13.911612 1.1895033 -22.232216 -11.6329975 6.6387095 -11.618975 31.548405 12.048506 -16.322556 -3.2211223 5.275955 13.56509 11.639345 -5.2014923 -0.03099902 -8.79935 25.00787 12.191975 -5.16406 -7.719757 2.6968834 -2.4522476 -6.8101544 -0.545276 16.406317 2.7837243 -2.2259202 -2.855204 3.280846 0.99401414 16.263405 13.234268 3.19134 -6.8561263 -4.3375015 6.358701 3.6480112 -2.6794598 -2.3660884 -1.804464 -7.838828 -9.488267 12.877826 17.65531 1.8821983 2.8288205 3.945398 -3.273865 12.884174 13.914019 5.3031816 2.7979279 -1.8458382 3.6953738 0.15460128 13.220095 -6.1714783 9.316819 12.9121685 -1.2656349 -4.578133 -9.55327 -8.443672 8.348506 -18.832075 -10.247695 -6.7217646 3.4366796 -0.19592142 -0.0014714748 0.7964339 13.59459 -8.686002 -5.8878055 1.5870605 1.6093711 17.6035 -4.042715 -3.3584824 -5.6989555 4.174741 2.0964725 -0.26155135 -5.1374097 12.442555 -2.176055 0.12919004 -9.419247 -5.077949 -2.387801 14.842282 8.052865 5.0178924 1.5789008 -3.2968469 7.857209 4.1370087 -19.948727 -4.8109984 -0.04485999 -2.9378946 -8.680909 -5.2278695 -1.2572181 7.246503 -2.1018496 9.338591 3.3765407 9.04763 -6.971524 0.74184793 3.4263341 11.608386 -2.191673 24.143225 4.8895636 -1.7806505 -11.911838 -0.26373062 0.9445266 -0.21980795 -5.7692695 -8.047263 2.1960025 13.922971 -10.220676 -1.4634284 -6.0419273 9.89299 -5.159247 15.895738 -3.4549825 16.17767 -8.913754 -0.16389085 -20.464727 -3.5759842 7.9038258 6.27282 7.5497313	2,6-dimethylheptanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dimethylheptanoic acid. It is a multi-methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of a 2,6-dimethylheptanoyl-CoA(4-).
6857579	1.4021738 3.404541 0.2497752 -0.069758385 -2.84803 -2.1341534 -0.08579805 0.21905142 -0.13457873 2.6583562 3.5688407 -2.0005698 0.21751338 1.623428 1.0694177 -1.9509677 0.2632888 -0.23091438 -3.1570055 1.8550941 -2.043079 -1.7286577 -2.977792 0.10681862 -3.074363 1.8149631 -1.1554753 0.73242974 -0.078574926 -1.1519998 -1.3544475 -0.18916062 1.6989354 2.4084218 2.7090466 0.69774 -0.8696615 -0.12905577 0.89511585 1.2650784 -1.7076755 -1.7691993 0.30248246 0.2999544 -0.45376176 2.8578036 1.6987242 -1.2967825 -3.0736878 -1.8445319 2.7653055 -1.0797426 1.5687586 2.2271497 1.9698641 2.6007466 -0.1096195 0.79914063 -1.4151875 -0.73008287 2.2148476 -2.5114021 0.4336126 0.8846507 0.22832581 0.017967068 0.9102172 0.8281057 -1.7088128 -0.43412918 1.7342192 0.19445314 -2.6797097 -1.126296 -0.75212145 -1.0153911 0.62768584 -0.15196675 1.1031703 0.17349347 -0.19169357 -2.3768759 -1.2384456 1.0583625 -0.44014367 -1.1667897 1.13958 1.7288288 1.6866843 0.50672555 0.11909703 -0.9535084 -0.4869905 -0.94698924 -1.0693055 1.5783536 2.4669425 -0.7016092 -0.333558 0.7311265 3.2278564 -0.827778 -2.545296 -0.54065853 0.37582275 -0.54417104 0.018500347 2.9248338 1.2791283 1.2219303 -1.7312306 0.9716655 1.0619965 -0.78493196 1.7799003 0.49948466 -1.9444972 -2.5692782 1.5556642 1.060044 1.683928 -0.9019881 -2.9744847 -0.037476253 -0.29763252 -0.26731825 0.9368275 1.2234209 -0.3550132 1.3371563 -1.0538551 -0.11416864 -1.609831 -0.956192 2.7525434 0.16272917 3.1058717 -0.32793716 3.361722 -0.7648225 -0.21182562 0.8916153 1.6890357 1.3957787 2.2788596 -1.8642879 -2.055673 3.149443 0.22452763 -0.18524861 0.07245022 -0.55570644 -2.657693 -0.4517633 0.09129208 0.96015143 2.2171755 1.7250054 -0.16046703 0.8787614 0.3836038 0.9834106 -1.8289442 0.85660696 0.7875805 -1.645067 4.142289 0.7373495 -0.32951695 -0.08383665 0.39643744 0.6506681 0.89431465 -1.368053 0.5165755 -0.13152191 2.7246778 1.4544257 1.5152984 0.77814096 -1.7065458 -0.108075306 -1.8841276 -1.3448007 -0.43398583 -0.16541779 -1.036467 0.8335689 1.8115497 -0.43687436 1.8620579 3.3075871 0.3777607 -0.23046775 -1.5027133 2.188258 2.0885797 -1.5520881 0.80963975 -0.44868773 -0.5308578 -0.12917344 2.2754426 1.9604007 0.2241655 -1.1893697 0.44821784 0.034078635 1.8825488 1.1390653 0.3475353 2.3878179 0.3240944 0.6869775 1.8544562 -0.8046573 -0.77780557 1.3649794 1.773656 1.1048573 1.1472807 -2.4706774 0.5042219 1.4824632 -1.4868237 -2.1013286 1.0603284 -2.2328188 0.10902056 -0.34500504 -0.13498226 1.0544074 0.7193288 0.92110384 1.3604751 -0.65089726 -0.5389086 -0.31524205 0.5008564 -1.3619735 0.6414566 -1.8170612 -1.7705818 0.98243505 0.2196219 -0.2510829 0.2466187 0.64335275 -0.61115235 0.81808734 0.7601478 0.9755008 1.2023576 3.4890332 0.95293474 -0.22929619 0.3215423 -1.1873907 0.11006075 -0.53802454 0.22071427 -0.2629889 -0.6118567 0.9440234 0.36178672 -1.0756747 2.0347078 0.5899828 2.3934915 -0.08486634 0.08487869 2.3972688 0.73974645 1.0023869 1.8940995 1.0939444 2.252 0.70678544 -0.15220088 0.017049685 0.992187 -0.8894187 -2.0054915 -0.31146073 2.9714513 -1.5417941 -1.896773 0.74367726 0.111460015 1.5650454 3.0936997 -0.85162294 1.6390088 -1.9816104 0.77832735 -1.2969648 -0.797158 1.6282752 4.078685 -1.109971	Orthoperiodate(1-) is a monovalent inorganic anion obtained by deprotonation of one of the six OH groups in orthoperiodic acid acid. It is an orthoperiodate ion and a monovalent inorganic anion. It is a conjugate base of an orthoperiodic acid. It is a conjugate acid of an orthoperiodate(2-).
71728422	9.678944 20.63816 7.4810147 -12.1718 8.692868 -25.270596 -5.5165243 20.033636 1.5071877 14.8791 19.529829 -18.756012 -1.2374468 4.250839 3.8017902 -13.695067 2.83184 3.4567578 -34.90313 9.796946 -24.586788 -19.660645 -17.567593 -25.033314 -17.361528 13.714049 4.0463142 21.303564 -12.157949 -17.754633 -0.364038 -5.86923 2.0607746 18.6953 21.969639 11.48351 -0.48631352 28.74065 -2.036279 10.514666 -15.441094 -7.8686376 -3.723235 -9.129999 -23.568674 0.7537075 5.8639007 1.7964101 -4.2256813 11.316892 26.5181 1.4018674 17.307426 14.187478 21.323437 -11.190126 4.451866 -3.8127947 -8.325719 -13.306163 4.1620545 -19.243158 9.042273 21.105595 2.8652403 -0.6753187 6.0976477 0.27393845 7.068857 0.23640147 -0.27908373 4.802803 -21.35844 11.586659 -3.2727838 2.316408 -17.537828 10.457598 6.345094 5.8886156 -12.990055 -12.29431 -1.0981688 11.765288 3.9013317 -2.167748 15.186649 10.647413 23.194538 -12.299338 -1.9280493 5.1502824 10.164833 1.6368117 -6.909249 -0.6419382 15.924066 -1.89445 9.966295 9.8875 13.254403 12.36643 -13.334084 -1.1291091 -9.814427 1.2488776 3.0359886 -0.87990355 10.826054 27.637775 -21.016472 0.7904375 -16.607738 -3.2395988 16.163843 -0.386044 -3.0729413 1.9879656 18.02872 19.111052 27.317877 0.044664904 -30.041239 -1.1155832 13.718896 -32.546467 31.554829 22.037123 0.34855592 23.982132 20.781464 -6.1148114 -18.811258 20.421537 27.806463 0.11456403 12.225242 2.016123 34.28226 13.402092 -5.699783 -4.9171443 4.306466 19.43243 33.614494 -31.79524 -8.181875 33.472317 -26.977163 3.8475795 17.220161 1.5328834 -25.761162 3.2543972 -10.023492 7.569989 21.418285 27.184103 31.700613 -9.967337 -19.358698 4.166468 -24.382912 -15.972855 14.869971 -10.401223 29.23012 18.386898 -20.88476 4.5923123 10.0641775 17.917902 9.089041 -6.662376 -0.33080906 -7.605002 32.041092 12.614821 -8.468591 -15.746442 2.660201 0.76732427 -9.643165 -2.262061 16.502764 3.847179 -4.2542286 -2.453827 7.4658237 6.6794505 15.370883 21.52865 -0.9931986 -2.9751256 -8.65032 5.1050763 2.0780654 2.0762138 1.1158721 -0.52506375 -14.670346 -11.802703 13.256036 19.57463 3.6980662 -2.6451516 3.4012065 -2.278707 12.581145 13.287633 -1.4061961 1.8556113 4.313608 -3.6205306 -0.7204951 9.378934 -10.096533 6.0478086 18.954542 -2.9143345 -4.9932566 -4.250998 -12.595234 9.942349 -29.261738 -8.950966 -6.9884553 -0.7514416 -4.2142954 3.7644112 -2.4848785 13.961945 -10.06978 -9.709248 1.9180245 2.4062452 26.361115 -4.075407 -3.9297395 -2.415443 6.8424196 -3.1503766 1.3712577 -8.816043 14.808763 1.8450661 6.128974 -8.061401 -6.0596275 4.521545 17.466629 6.0739784 4.8489127 1.3052256 -1.6339625 6.0734224 8.596611 -24.447605 -10.267662 -8.015796 0.113400646 -11.893748 -2.8039072 -6.809796 11.2683525 -4.4595737 5.156823 -2.2307284 15.313654 -8.154396 -4.572572 3.128805 15.490359 1.3379823 21.265162 12.628095 -3.8872159 -16.451054 6.200138 -0.07351817 -1.2140582 -8.708649 -11.520243 -2.1274574 19.491926 -5.2182255 0.97230744 -7.8235474 11.970295 -0.43244436 22.721842 2.955408 18.099825 -5.4901075 7.010628 -21.61324 1.6974612 8.468307 9.130634 11.571734	Nonadecanoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of nonadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a nonadecanoyl-CoA.
23724747	-2.376847 9.174948 2.3840427 -5.1068864 1.3570397 -23.94075 -3.464225 1.7617933 6.154647 4.5020084 8.002491 -11.255075 -4.486116 14.627132 10.5793 -1.8427261 8.71004 -5.7427554 -29.430191 13.6396265 -8.166137 -17.021852 -6.4273486 -11.381118 -6.6706376 1.2572123 2.9832 13.034358 -1.6913538 -6.802148 1.005637 -2.3863842 5.1670456 9.734651 15.419484 3.2827983 -0.56204814 9.655193 2.2871132 -0.57191133 -10.901007 3.8255434 -1.7896763 -5.4794197 -0.43926874 -1.6314558 5.7108274 1.1905239 0.55500394 20.912521 11.447974 -0.90201354 8.415454 2.0920005 9.53033 2.0898724 -10.031514 4.6425056 -4.1048584 -1.4350117 -0.08892462 -6.328978 -1.4137677 5.201828 -5.0186605 -0.15941854 3.146669 4.1231575 -1.74692 -4.377164 4.031782 3.6671946 -9.555881 5.0127015 -2.9348066 -9.549038 -20.245697 17.074806 6.5739484 9.393672 -5.0933948 -9.160025 -3.856702 1.9515926 4.289265 -3.553791 4.2410884 -1.3939912 13.168412 -6.2304544 -2.3242562 -6.7474327 -0.35249874 2.7171059 0.42482027 -3.8992915 7.719417 2.6637487 -6.4229054 -2.5575848 8.573208 -7.06331 -16.00553 -1.6823592 11.154691 5.7928553 -1.4116085 -3.698071 3.2295003 1.6753923 -8.449629 2.169701 -0.08564308 -3.8647418 17.29448 -11.153063 -1.2096977 4.8172326 9.379466 11.744478 10.785191 1.2243509 -11.670676 -5.6696515 11.6669655 -21.963247 16.091501 11.436321 -13.701044 6.750355 1.560088 2.1308792 -16.888138 10.541734 23.752779 8.9941845 1.9697392 -8.07542 14.425632 16.437819 -8.411483 0.19423026 1.5762653 5.8933535 25.192007 -13.166935 -8.361589 12.359303 -14.5095825 2.78572 14.376214 -0.32779595 -18.53912 5.30642 -3.188923 6.642429 17.192371 7.520939 14.597009 -11.295543 -15.717168 2.0453413 -5.3114367 -3.0424156 11.913412 -3.4277213 30.752962 10.611618 -10.037479 -5.0662184 5.33429 11.615415 11.044866 -2.2698522 -0.8612076 -0.32452363 12.473887 8.119414 -6.433531 1.6706778 -3.319376 -1.0322185 -16.78732 -3.3227897 3.6790457 -5.433025 -4.5200033 -4.7757154 -0.53551733 0.520154 10.962943 3.8135824 3.3457189 5.250378 -4.115724 5.3547215 7.2841825 -1.594582 1.3078197 0.37789476 2.8901806 -8.088897 6.6792736 12.348313 2.5583978 -2.111559 -3.2737691 -1.9787656 5.742285 7.388168 0.33116004 3.7217813 -4.3418903 -4.1563487 0.25074664 6.584913 -2.4686706 2.3479822 2.8877034 -8.466332 0.39347202 -6.67349 -6.8511767 5.5624623 -8.582192 -6.907012 -2.590994 0.68572 5.3647175 -0.38436246 4.5665283 10.963014 4.807164 -1.5024352 -6.481247 -0.6264736 5.539309 -0.42047006 -11.144372 -7.72819 -3.0048032 -5.3700776 -3.6999283 -1.3751285 8.254064 1.4213289 1.852826 -5.4036584 -4.1437225 0.40453556 3.9417565 9.288817 -3.6726778 5.5974803 1.6999276 5.5878606 3.1825624 -15.516718 -4.333461 -1.7271787 -6.8737926 -9.123877 -3.9141545 1.3833811 -5.959011 -1.9739411 6.567302 4.529283 7.932218 2.38482 3.0465302 -3.072004 0.6042882 9.65709 16.692749 8.320814 2.4546494 1.0779289 7.056207 4.097762 -7.514858 -7.2791257 -2.5305984 5.987472 10.909897 -9.803791 -0.8512516 -4.4397044 14.59378 4.91096 2.7147207 -2.9899337 17.384266 -2.289865 4.23645 -14.379102 1.5024376 -5.3071055 8.237859 5.9732285	Naringin chalcone is a disaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 6' and a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy group at position 4' respectively. It is a member of chalcones, a member of resorcinols and a disaccharide derivative. It derives from a trans-chalcone.
24755503	-0.38863567 5.9264812 0.8775313 -3.1488183 -4.471474 -8.67353 -2.4440167 1.5631886 -1.3983996 0.53753054 4.4971976 -5.7879777 -1.1994312 1.190327 -1.1132902 -0.08169758 -1.9235435 -1.0039364 -8.554694 3.5895636 -6.3179936 -6.382979 -1.8259971 -4.8840327 -3.1892302 2.6096172 2.2582936 2.8210094 -1.8178345 -5.640022 -0.31053263 -4.4010262 -0.4992527 3.761784 3.5260184 4.090902 -1.3165258 3.1202295 -2.1805997 5.970233 -4.2817655 -0.1867429 -1.3692658 -1.0057819 -2.7240565 2.077484 0.14833532 2.0171905 -3.229423 3.7115712 5.290674 1.801362 0.7052883 2.258668 4.0763245 1.136878 1.9448549 2.7340405 -0.9597883 -0.91749316 -0.16760576 -4.3425193 3.168415 3.805047 -2.0587153 1.0236379 4.005817 0.64184916 -1.3924686 0.52718735 2.7327394 5.0439515 -3.6669626 -0.358697 -3.887646 -1.3144863 -3.7525609 -0.31321567 0.27836454 3.9162085 -3.5039656 -4.474504 -0.30743915 1.6694762 1.7843888 -5.203866 0.8884236 4.337859 3.7808666 1.4589052 -0.8126546 -3.1092732 -0.9448865 2.4628909 0.35112232 4.141064 0.8025254 -0.052011356 -3.85236 0.42749107 3.777787 -0.4726201 -3.8919318 -4.597326 0.2684295 -3.5613341 -4.2909617 3.59346 -0.88868433 0.28821546 -1.042399 -4.4489646 -2.549721 0.09802478 2.5749774 -1.2098019 -1.0708703 2.3654382 2.8212311 2.670311 1.8368299 1.0433124 -4.948125 -1.3048366 0.8765773 -1.9509256 4.491694 7.318661 -2.477017 -0.1055316 3.3111353 2.6739388 -4.751811 1.9436333 5.361835 -0.97708553 -1.113656 -1.4603118 7.9369283 -0.86910534 -1.9560001 -0.6465386 -0.35957366 4.278535 6.6618114 -6.6396165 -0.64524144 1.7529389 0.6445347 0.486618 0.32236478 0.042205736 -6.328567 0.54150105 2.8266978 1.8598584 5.2276444 2.5260742 3.1483727 -0.8669321 -4.405511 1.1601765 -0.34725487 -3.535159 1.0313611 -2.0350275 7.178061 -0.057078477 -1.701435 1.6274345 -1.0010393 4.5079937 2.0155447 -1.2504964 -2.1942978 0.6351853 7.558392 6.2042522 -2.5914207 -6.833518 0.4928778 -1.5595946 -6.3541403 2.148882 1.4907168 -0.11387256 -1.7842987 -0.16227591 3.5248678 2.6648424 3.6269298 5.0601845 2.4530904 -1.8303638 -0.18835735 1.987945 2.6836765 1.5102988 -0.74724233 -2.635477 -2.2430825 2.2576103 2.2320728 2.073079 2.3640625 -0.6893062 0.72935116 0.7338032 3.852912 1.2817465 4.089595 -1.4669063 -0.7061054 2.2295854 1.3403653 2.0597854 -4.0798893 -0.57672065 3.6329238 -1.1095945 -1.2213056 1.2946903 -0.8936691 2.8459344 -5.865672 -0.8148283 -1.9354943 2.730756 -4.027763 3.726145 0.6660061 3.6764376 -2.2143373 0.22828017 3.073257 -3.7444017 1.3257247 -0.95348173 -2.6656644 -2.1938968 0.1882756 0.1387409 0.60050476 -0.6717872 5.1411715 -0.9192642 -2.1661694 -0.14706388 -2.1131067 1.4358184 4.62075 2.6335146 -1.3537059 4.827853 -1.2023807 -0.44188756 2.6448982 -2.046059 0.4659124 2.6007812 2.346894 -3.2952495 -0.30363223 -1.2685634 -0.8905144 1.8104779 3.0691545 0.09470935 4.5793777 -4.322603 1.8416016 -0.6544073 -1.6819078 2.5603526 6.415574 4.096208 -0.0506981 -3.0549548 -1.3342389 -0.36941803 -1.3579577 -0.013534337 0.18005931 1.6251733 6.7095637 -1.0026462 -1.573188 0.9412826 3.6165397 1.9722437 5.257488 -1.1292037 5.4809585 -6.757788 -2.3122852 -5.3126926 -3.148646 0.5184356 5.202158 1.8444822	Galactarate(1-) is a dicarboxylic acid monoanion that is the conjugate base of galactaric acid. It has a role as a human metabolite. It is a galactaric acid anion and a dicarboxylic acid monoanion. It is a conjugate base of a galactaric acid. It is a conjugate acid of a galactarate(2-).
12575964	1.428752 2.9569216 0.34932613 -5.065619 1.0349398 -4.4925823 -1.0971451 4.828536 -4.239629 2.3630512 3.600687 -7.739194 0.91333306 -2.5313253 -1.8040698 -2.8171113 -1.7084484 3.2584684 -7.544024 0.17958431 -5.046234 -4.260456 0.13438809 -10.376969 -2.0450194 5.617001 0.9152846 5.414472 -4.5928206 -4.118571 0.7119843 -3.7743871 -0.15560035 4.950114 4.5231853 5.1490545 -4.0630255 9.9888 -1.8735074 6.718827 -2.3711333 -6.223544 -0.44490093 -1.4989843 -7.576395 0.1790357 -2.1198573 2.5975933 -0.7788238 5.5803475 5.1377497 3.2481012 3.6219773 4.671443 3.875679 -4.56352 1.5520505 -0.58264405 1.0321987 -2.2794821 -1.8394809 -8.675029 1.8679999 9.7485895 3.8989768 1.1964653 0.11034335 -0.9839234 1.6485217 -1.0467675 0.36644572 -1.0269227 -3.5925374 4.2365727 -1.8284755 -0.09252674 -0.6482436 3.9330122 0.9027083 1.2389387 -5.7409406 -1.8572938 0.6226281 5.284157 2.007771 -1.7926273 2.254718 2.70478 9.22531 -3.5064783 2.1631126 4.1623106 3.4956224 -0.3465956 0.97082055 0.14813791 0.65369505 -0.5973447 2.5886235 5.5416245 4.250881 3.7064314 -4.2545753 -1.6322984 -5.753287 3.677445 -0.21407913 2.6812038 1.9987634 6.4107485 -3.611763 3.3952858 -5.6172543 -0.9802704 0.8020047 -1.4736173 -0.5973844 3.69788 4.86812 7.507985 7.8557997 3.6257348 -6.081581 -1.0869387 2.1429594 -9.3931465 5.4135494 8.444331 0.26428407 3.3646176 8.97275 -4.0666375 -3.843317 3.3158765 5.7301445 -1.5831516 2.8881207 2.0799787 11.159132 -1.2633874 -5.3917046 1.1925175 0.16483921 4.399582 8.98817 -11.675467 -4.2035093 7.3124294 -5.2069955 1.708074 2.0257869 -0.640663 -5.6495028 2.6732507 -3.1795547 2.815988 5.7905574 7.559429 10.129524 0.14037204 -7.2940874 1.8104846 -4.0297985 -5.6713634 5.072145 0.53837967 5.8160133 6.538504 -3.565804 4.8447204 2.4404788 7.6427193 -0.62530667 0.62897545 -2.2021563 -0.7332266 11.211733 5.0883965 -10.048986 -11.018092 1.5503913 0.09858596 -5.006125 1.7177861 6.1841803 3.8230662 -2.1277637 0.13693425 4.7444344 7.0071816 2.5435972 9.6745205 -1.8999244 -1.2848988 -0.5214658 1.3542743 0.726469 5.2191954 3.5977378 0.43595386 -5.400257 -0.26362947 2.464579 2.6647508 0.96858513 -5.9057035 0.9128722 0.3971553 0.9955717 1.3233222 -1.9603267 -0.78069913 3.6982052 -6.171005 1.0361576 -0.6144995 -6.653464 -1.7590431 6.8076916 -3.3096662 -3.1343193 4.5897827 -4.0321007 4.0838747 -13.865466 1.3857718 -4.433073 1.1801336 -5.3668327 6.151596 0.08630872 2.085047 -4.4293175 -3.079732 0.83504486 -0.066815995 7.5995445 0.41757444 -3.5682914 0.590411 -1.2586254 -2.136229 2.5848331 -1.1459961 3.0884972 1.793969 1.631183 -2.5066097 -3.8689704 4.8521214 4.9737334 -0.300527 -1.5790662 2.8915024 0.17284045 -2.3232584 4.6064262 -5.734667 -4.630658 -2.3032548 0.93726426 -4.603151 -0.83253294 -3.481475 3.5395796 0.28924513 1.6932533 -5.158892 6.1751676 -2.9283147 -3.1078587 -3.1137204 0.47459045 2.3460763 1.4912753 7.4200788 -3.5950172 -3.2796197 4.842219 -3.4000654 -4.6989465 -1.0298599 -1.6927309 -1.1797719 7.2068152 2.2818353 1.0831176 -0.30423552 4.99961 4.2914147 6.817957 0.90009964 5.054025 -1.2348452 1.4384801 -6.607836 3.896791 -0.92286366 4.1628513 3.9870088	(S)-2-hydroxyhexadecanoic acid is the S-enantiomer of 2-hydroxypalmitic acid. It is a 2-hydroxyhexadecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-2-hydroxyhexadecanoate. It is an enantiomer of a (R)-2-hydroxyhexadecanoic acid.
5320438	-3.775157 2.6998675 -1.616519 -2.1253183 0.2100599 -7.5854516 -6.8478684 1.837415 -0.36778295 0.94917536 9.373862 -9.693514 0.009203479 14.479661 7.6265798 -0.8344357 5.148765 0.17309895 -12.896216 6.446946 -3.7395744 -4.599226 1.2808806 -5.589301 1.2529849 -1.4307811 -2.5006776 8.881329 -3.3651755 -2.5631964 0.69526446 -1.1542952 5.219188 4.559424 0.9107213 4.9541054 0.30303702 1.9530196 2.3190408 -2.0402403 -0.52245283 3.0397112 -2.339125 -7.889553 3.3576105 -4.395434 9.252386 -5.911649 2.8136144 7.011454 7.060817 -1.3142152 3.324524 4.596161 -1.2588072 1.99564 -6.1153064 -5.247264 -5.019877 -1.8243487 -3.5638268 -2.9795113 -3.5486605 2.384082 0.07205212 -1.6668087 1.166163 2.0202246 -0.5390921 5.464482 3.3296564 -1.9247394 -0.6765809 2.1402762 -2.931067 -3.8075469 -8.589135 11.771425 7.773395 8.297325 0.056519195 -5.575526 0.38235855 -0.2687013 1.1739866 -1.1134005 -1.5335221 -3.4828026 11.159054 -4.052832 -2.446625 -7.2889605 0.55703115 -0.34915626 3.406436 1.240442 1.9818513 0.41392913 -3.4542499 -0.010006711 -1.271153 -7.9032884 -7.4027777 -2.7130406 4.8164015 3.0321062 0.20056422 -6.6816473 2.6190975 0.097051 -5.18569 -2.26318 -4.110028 -0.8213146 8.013521 -3.4889014 1.4237717 -1.5498183 2.8583894 6.055412 4.5706677 0.49515465 -4.516977 -2.5882251 8.568422 -7.320248 5.732157 5.3087144 -6.078031 2.0324228 3.4238372 2.1387255 -8.197732 1.9009103 10.23177 5.8206167 -2.2453747 -3.4190664 2.8177726 8.059533 -3.645115 -2.8923545 -2.5854754 5.383686 11.309648 -6.396454 -1.0406566 0.66631514 -6.2969255 0.53083867 9.528058 -3.5199518 -14.791677 3.3023114 -4.8175654 3.0443184 5.764754 1.0353682 0.8510183 -8.608347 -3.8530982 0.88793474 -2.102574 -3.3545206 11.975428 -4.2854686 11.692431 6.764527 -3.6034057 -4.2081738 1.6988729 2.8634596 5.9874 -2.4527266 2.2445557 -1.7318997 5.2716713 1.0248804 -4.863808 2.516548 5.173963 -1.7060393 -8.514548 -3.620217 3.981771 -2.744475 -7.269685 4.1714993 -0.12616849 1.35496 4.835207 -2.1218765 0.85162103 -0.29475826 -6.8097053 -1.420362 3.16481 -2.637423 -1.6734589 -1.8286477 1.6323031 -8.339269 1.7735258 3.3242497 -0.25732002 -0.08184394 -1.691316 -1.4991274 5.207196 2.6265228 -3.6236572 6.24571 0.6175444 0.24941199 4.044442 2.3938038 -1.3701108 6.6139593 -1.1279669 -3.9228628 2.8166738 -9.762926 -6.057324 -2.6295996 -6.533001 -1.2023753 9.296733 -3.470016 2.3212366 -5.4782224 4.313005 10.598828 1.9180253 -3.2150428 -4.063666 -0.26595283 -2.2866008 0.67306924 -0.80590105 -2.4668152 0.40765384 -6.598871 -5.19278 -1.0586573 1.7198526 -2.2155178 5.1385355 -0.7808061 -3.2526371 1.63093 -0.42199454 5.6318254 6.0787005 -0.2677665 -4.116674 -0.8135384 2.6569903 -6.0253067 1.5236546 -7.1672983 -0.969573 -5.4008017 -5.6301765 5.3839846 -7.4533415 -0.20163324 -2.463601 1.0415517 0.6751897 5.8253374 4.914587 -3.9900682 0.11994834 10.678008 10.7935295 -2.3666184 5.6881337 5.6413555 3.2212644 -1.2661997 -10.256221 -7.747945 -7.371779 8.11195 6.2465634 -4.583738 4.4697094 -0.1399969 7.4371457 1.277485 0.6886638 1.0685428 8.397644 -2.9888902 3.106473 -3.8122828 0.8934944 -1.7251376 1.9871984 5.6518817	Pectolinarigenin is a dimethoxyflavone that is the 6,4'-dimethyl ether derivative of scutellarein. It has a role as a plant metabolite. It is a dimethoxyflavone and a dihydroxyflavone. It derives from a scutellarein.
53356711	-6.690314 13.6012 7.4372053 -4.6897364 -1.7447429 -31.839138 0.6738195 0.23797733 14.143819 6.1449046 3.2743657 -10.618621 -13.846747 7.9805655 5.467383 -2.9422886 5.691332 -13.593621 -37.96647 17.711775 -12.057966 -24.472965 -16.310627 -10.446493 -13.001051 4.534393 5.92035 10.450962 1.316436 -13.467329 5.095232 -6.733614 1.9687176 14.42432 25.457958 4.4465914 -8.501468 17.326145 1.4594963 1.9894525 -15.585511 4.698045 -3.770679 -0.28949618 -6.988504 -0.042484306 -1.1749249 12.591926 -2.7802916 32.955414 13.65007 -2.8848662 15.06769 3.691121 22.915953 -0.48708218 -1.4015737 16.062128 -5.8963294 -5.7135134 5.645693 -13.785779 6.884099 10.976 -10.407731 1.1548231 10.259161 4.587237 -2.0338888 -9.099664 1.7466292 10.150824 -17.087955 5.802599 -3.706869 -7.8451357 -25.327982 16.346895 -0.7723335 5.548795 -17.434565 -11.887247 -7.2923136 6.1419597 10.423479 -7.4770417 14.706748 6.9230356 17.653471 -4.0402756 -2.8385096 -3.103906 -0.2549034 7.2976093 -1.095833 -1.7728432 11.404058 5.4363613 -2.2737033 -4.0607452 16.248396 -0.33032733 -20.853645 -4.962101 10.768594 1.7272809 -5.780317 5.9132276 2.1917627 8.1429615 -11.758092 3.7545428 0.70939845 -3.4333575 21.73423 -14.237324 -8.492907 10.276539 15.033537 13.393208 13.662307 7.1148176 -19.246008 -4.4444504 10.111843 -27.480808 25.862288 17.038633 -18.525743 12.416728 2.7565832 9.434975 -20.485298 24.788029 32.271664 3.6627991 4.227989 -4.682792 30.148478 17.796902 -13.172477 -1.2481363 4.905677 9.632157 35.511875 -17.583885 -10.126952 25.333097 -18.404493 3.2735245 11.956222 5.71208 -19.300959 8.377527 2.0659032 8.241836 26.743973 16.99888 31.869078 -7.821902 -28.349796 0.4259992 -13.527976 -4.5717983 9.585571 -3.1885965 41.92479 10.463242 -15.3211 4.490826 10.846388 19.063328 12.998579 -4.7975097 -6.8636947 0.7796844 26.03976 23.94131 -8.022789 -9.240045 -15.052335 1.300162 -17.067947 3.9760084 4.2481775 -3.938746 4.1774344 -9.911554 7.8235426 1.5828862 12.33894 10.285854 3.8592496 6.5124555 2.611589 10.924087 4.530441 3.6584353 3.3899493 2.0845566 -0.03691548 -0.5926169 9.754325 19.46006 9.666863 -2.5359406 -3.9332683 0.38921732 0.19480622 10.163725 6.4582953 -5.3020287 -10.052525 -3.9713397 -8.160916 14.400834 -6.183305 0.80748403 10.887843 -9.161816 -3.3445077 1.3381307 -1.7875031 15.6130705 -9.949803 -11.844913 -15.1166 7.6516304 1.75183 11.154497 0.49610132 4.2114964 0.81794375 1.5170279 0.13982725 -1.1071634 15.24072 0.16041921 -22.851027 -9.990253 -3.4037383 -2.175005 0.9502955 -6.8069882 16.754164 4.2670693 -1.0499351 -10.924693 -5.493716 -0.1822175 8.15084 6.5806293 -6.691413 10.135638 8.6068325 8.175398 2.132724 -20.848467 -9.245675 6.8276567 -6.9652133 -10.734869 3.883644 -2.5878513 3.841907 -4.2623696 11.284832 8.019203 17.188137 -7.1529827 2.5594816 0.24071202 -1.4264398 0.7914914 25.251923 24.193562 -3.9444616 -12.17404 11.020136 9.520397 -1.2486271 -1.7187133 4.390863 1.9015074 19.12282 -12.364636 -9.121245 -3.2461853 19.825348 5.801419 10.908002 -10.073349 28.647903 -8.708188 5.1725974 -26.179962 -7.1627 -4.386419 13.828968 7.7980466	Beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc-ol is a tetrasaccharide derivative consisting of D-glucitol having an N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl group attached at the 4-position. It is a tetrasaccharide derivative and a glucosamine oligosaccharide. It derives from a D-glucitol.
153001	1.3582429 7.4303546 0.08487162 -6.4524717 -0.8843042 -7.194055 -3.9164326 4.833413 -5.5342937 2.8708715 4.916578 -9.058656 0.12825823 0.86751556 -0.13034874 -3.0829394 0.053123407 2.1841547 -11.282476 2.4988055 -6.3340364 -5.5215335 -1.0814348 -10.74316 -3.948156 6.5725455 2.8950212 8.063564 -5.808206 -6.5762167 0.55181414 -4.5942664 -1.2841425 6.9403663 7.605948 6.529591 -2.9182062 9.180609 -3.867536 6.1221414 -2.505053 -5.716485 -0.44695902 -1.2078598 -9.567901 0.9563051 -1.8739829 3.2698293 -1.8198693 6.634144 6.171473 3.4605618 4.8250566 5.414551 3.8882432 -3.8417401 2.0966294 0.9944569 0.37513593 -4.33676 -0.7737535 -10.700629 3.3903444 10.218619 2.559218 0.24297294 1.9509032 -0.8327918 1.3913224 -2.4851713 2.4007955 1.7969311 -5.3846517 3.7140968 -2.955373 1.2881738 -3.3286366 4.928433 1.7341099 2.2472508 -6.2870283 -2.3544261 1.7686636 6.2459965 2.180575 -3.7410214 1.8972948 2.4513931 10.269922 -3.868332 1.6033763 1.9375031 3.9244652 -0.72888684 1.740219 2.4978342 -0.4050788 -0.04936534 0.6375284 4.053906 5.217682 2.391807 -5.6569557 -3.8819485 -4.1727123 3.0893078 -2.8952477 4.2753344 1.7000043 6.5868897 -5.3707023 0.70191747 -8.256061 -2.4457576 0.95328915 -1.7115358 -3.681948 4.9160285 5.1039524 8.976743 8.735255 4.0441008 -5.573958 0.83174264 3.4064052 -10.243323 7.154111 10.481419 -3.3293622 3.5593505 9.325366 -2.8663547 -4.087583 2.0427473 6.89129 -4.3930907 1.5345517 1.5768962 13.2164135 -1.0245302 -4.357224 0.88837844 1.4544034 6.318225 9.069422 -13.119068 -3.769568 6.774071 -5.6843305 1.5079284 1.1850395 -1.7313471 -9.1273985 3.8743088 -2.4518266 1.4135524 4.5996614 9.338519 11.660755 -1.2858742 -8.445212 3.5027943 -2.4194236 -6.458627 5.452364 0.6748998 7.1020846 5.0927124 -3.0130417 5.585997 0.91226196 9.984734 -0.7307646 -0.35871047 -3.6153457 0.4270178 12.55779 6.6060514 -8.653135 -11.666926 0.56982875 0.06559731 -8.02937 2.2257228 7.064142 4.1533365 -2.7690687 -0.90424424 5.83886 7.969325 3.849104 10.565943 -1.4746861 -2.7170992 1.1001569 2.9512668 2.9747243 4.6045566 3.9039755 -0.38477883 -2.9421282 0.9643028 2.6254423 2.4314218 3.2268584 -4.8003497 0.0032292195 -1.5862334 3.216629 0.26067895 0.29748142 0.15941007 3.782623 -6.389655 0.8498038 0.091064095 -4.725791 -2.5583649 7.0507555 -3.9652047 -2.7379127 4.2548933 -2.7728333 5.052872 -14.242214 1.7102585 -5.834886 2.6386466 -5.7016144 7.4080462 0.7279108 1.5231564 -3.169018 -3.6471567 3.5241377 -2.9735007 7.6986823 -0.47850984 -6.0693865 -2.687775 -1.8539562 -2.4562624 2.6027153 -3.2725499 5.792805 2.6865687 -1.5698848 -2.956735 -4.7505713 5.3666425 6.925578 0.8500232 -0.8853809 4.986125 1.1625762 -4.041889 6.9971128 -3.4178376 -6.0798593 -2.0597048 3.4490783 -4.8346357 -1.7949353 -3.4082966 3.7892106 2.6927662 4.4694705 -3.966721 6.8302164 -4.036352 -1.7277796 -2.8310695 -0.9229544 1.3304263 3.6668503 9.773597 -2.5851455 -1.9062146 4.980857 -2.718507 -5.3463206 1.8930581 -0.105845705 1.0739585 8.840617 2.6683228 -1.3590068 -0.38809133 7.3342724 4.488949 6.5533805 1.2425328 7.0856843 -4.232359 0.14229102 -7.211419 1.8646625 0.13023356 3.9067392 3.4999225	9,12,13-trihydroxyoctadec-10-enoic acid is a TriHOME that is octadec-10-enoic acid in which the three hydroxy substituents are located at positions 9, 12 and 13. It has a role as a plant metabolite. It is a TriHOME and a long-chain fatty acid.
25244236	1.6492398 5.98254 2.8181052 0.07898733 0.5377086 -11.34002 1.0665672 1.9870872 6.341937 2.9340975 1.6882195 -3.6545713 -4.553314 4.107818 1.8067629 -2.3010361 1.8978307 -2.93205 -12.089568 5.408076 -4.691329 -8.388707 -6.7188005 -2.5549982 -6.4077044 2.0890594 0.5006812 2.906209 -0.28638554 -3.648593 -0.54682934 -0.7022143 1.8549476 4.4173856 9.129431 0.7510494 -1.1366634 5.1418796 0.48124033 0.08504688 -7.119402 1.7909155 -1.2573965 -0.72696745 -2.8099704 2.0425172 1.6755552 1.5085051 -1.750074 6.7695785 6.096754 -1.9919038 5.489569 1.197907 8.341234 -0.74929684 -1.9278679 2.5579684 -3.6994972 -1.6158895 3.4857202 -4.1340837 0.8236179 3.3185437 -1.4375678 0.4673779 2.2251024 1.9848827 0.34159002 -4.352413 0.9612694 2.9463332 -5.204544 2.1068354 0.65129995 -2.0978699 -8.340606 4.8962755 -0.29049325 0.56372553 -2.8417637 -5.2372255 -2.8101912 -0.38845938 0.57732224 -0.4655752 6.62305 2.428329 3.7555676 -1.0860778 -1.0210366 -0.51482207 0.5143282 0.17130886 -2.0506568 -0.7094322 7.226251 0.8624514 1.3787161 -1.5426246 5.1526346 1.0963377 -6.936598 -0.6621461 2.5056832 0.39545792 0.6372003 0.34288776 2.9717774 2.6837652 -4.9281216 1.4786495 1.9197301 -0.658929 8.320172 -2.8327086 -2.0028987 -0.2006411 5.8939943 3.121939 6.6244726 0.11359231 -9.2255 -1.5344517 2.6286492 -9.192002 8.031635 5.3627415 -4.5736423 5.0033135 0.70004135 2.2885044 -5.739456 6.729323 11.078179 2.1897943 5.7347455 -1.559314 7.613521 6.0572677 -1.8611435 0.15824878 1.2102977 2.5112455 10.900669 -3.5164006 -2.7387085 8.866974 -5.792201 1.3818175 5.752034 2.1984327 -6.6768355 -0.5051554 0.26604554 3.8098273 8.868005 5.5343704 8.619434 -2.1803246 -7.604524 2.120967 -5.2318964 -1.0005417 2.7524116 -3.0341935 13.047254 2.9184148 -6.538268 -0.28254315 4.9315214 6.5004563 4.5025673 -1.9106381 -1.562192 0.17513168 6.892982 5.3301005 2.425936 0.12547992 -5.198152 1.5367671 -5.2054677 -1.3800756 0.17978966 -2.270334 2.837508 -4.1916695 1.5833151 -0.87410724 3.1577103 4.622528 1.4882419 2.804534 -1.3824633 3.4900858 1.6600447 0.21188672 -1.7512863 0.09752198 -2.405741 -1.6512988 3.8724284 6.6792502 3.3722851 1.0859488 -0.7817593 0.77924097 2.2971435 5.5286527 1.1836181 -1.0194918 -4.14296 -0.8684653 -3.4398878 2.8190992 -0.49818125 1.5216789 4.9226136 -2.4635289 -2.2047372 -2.5107105 -0.8738129 4.80213 -1.9247177 -6.580318 -3.6848166 -0.13425179 1.7913636 0.18039954 0.11819552 2.632686 1.2951598 1.9349144 -1.3974797 -0.5443392 6.7907915 -1.7834988 -4.4488964 -2.761202 -1.2174774 -1.2594242 -1.3121724 -1.2607112 6.082584 1.1283292 0.2934866 -2.2025855 0.24561298 -1.3094803 1.8228574 1.3337091 -2.3991652 2.2722611 3.1507206 5.027204 -0.62914073 -7.699863 -3.294273 1.4342307 -2.7883165 -1.6979444 1.8331087 -0.21261448 1.9009917 -2.0533512 2.7537866 1.0150206 3.66394 -0.63143206 0.6399808 2.1103442 2.5055227 -1.8892854 8.051616 7.5783095 0.71552765 -6.049035 2.758942 3.4999819 2.7828493 -3.6783211 -1.7298962 -0.8273955 4.5023427 -5.301002 -1.6352139 -3.521173 4.5471387 1.4775954 2.9324234 -1.9930553 7.365278 -1.27042 2.2005038 -5.6329503 -2.448256 -0.056313902 4.022423 3.2137706	Alpha-D-mannose 6-phosphate(2-) is dianion of alpha-D-mannose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-D-mannose 6-phosphate.
72193711	6.0948396 21.771418 4.0376515 -8.154903 6.1360693 -26.857986 -3.3972936 16.383347 4.557171 13.916962 16.544285 -15.345221 0.3670209 8.261383 5.9951687 -9.411637 9.022013 0.5000032 -35.891712 15.560489 -19.635635 -18.521774 -19.124832 -19.702917 -17.451294 8.3731 5.534913 20.656294 -8.987283 -15.927621 -0.74603605 -0.64059865 4.322846 18.119192 21.785732 9.895295 3.7463055 21.550537 0.8200739 5.21233 -12.498319 -0.0028488338 -5.579844 -8.484608 -21.729334 0.7521074 6.5170126 0.9554765 -3.2790577 11.040313 21.746681 0.6093871 13.052462 13.051054 18.880142 -6.2792974 1.8373215 -0.20523821 -7.290791 -14.360215 4.4669495 -13.860787 11.666816 19.521046 -5.437508 -0.32906738 6.203045 2.240285 7.182254 2.1488302 2.3028674 8.384441 -22.586624 10.093877 -1.6715094 2.4191825 -19.72968 10.976564 6.7067523 7.701592 -10.179372 -10.557632 -0.85815233 11.497483 2.7099047 -3.2971697 10.625524 7.269882 18.464989 -12.310348 -4.3153205 -0.44997203 9.477257 4.472481 -6.3333087 -1.7074615 14.552033 -3.6363683 5.7900534 4.2126784 11.46984 9.183763 -13.746412 -2.8895488 -2.553811 -0.8247682 1.1909318 -0.2433508 8.376468 23.30008 -18.53595 -3.1363366 -14.838312 -4.194428 13.587828 -3.532172 -4.072496 4.3286166 14.051474 16.581078 19.686106 -0.8266933 -25.099262 -0.81303453 12.620129 -25.49055 30.604849 17.938662 -5.5222273 22.21024 15.084156 -1.0047383 -19.327826 20.104504 29.044603 -0.67308915 8.746346 0.48265952 31.619568 17.462086 -2.3163288 -4.841617 5.325215 18.32173 29.942842 -27.8643 -9.326585 28.928017 -26.171015 3.929451 16.445143 -0.48507947 -25.98388 4.9837446 -8.258689 6.625684 21.063032 23.249344 28.283587 -13.163342 -18.113077 2.4096017 -22.716728 -11.213878 10.57791 -11.656763 32.48592 14.836755 -16.998661 -0.8677862 7.23184 13.628082 12.6584015 -5.6440973 0.761004 -6.2563033 28.30662 10.46246 -4.845651 -5.9151406 2.516971 -3.6949987 -9.090565 -1.0871639 17.73528 3.3105505 -3.4924188 -4.702566 3.2189636 0.32685906 17.438484 14.382703 4.105202 -5.776826 -4.6823263 9.362689 5.2777033 -2.320877 -0.6331131 -1.8560349 -9.946947 -9.825484 13.249364 17.143606 2.3460927 0.80317986 3.3422785 -4.0477777 12.85772 12.774162 3.6509862 5.907232 2.1274462 0.48743594 3.6041832 10.706084 -7.7821655 6.772331 15.212388 -2.0586305 -4.4779606 -5.525583 -10.735792 10.620903 -20.694841 -8.620279 -7.420927 3.0830972 0.14204477 0.12091312 0.046058238 13.168515 -8.687981 -6.529359 -1.2928915 1.8657335 20.274857 -4.443105 -5.8669333 -6.083894 5.2766914 -0.52095085 -1.7867948 -5.5852766 12.1932745 -1.9627138 1.2157944 -9.340392 -5.3792562 1.2374146 16.874292 7.75691 4.151836 1.7401923 -2.4014804 6.995041 7.6845007 -22.624474 -6.9967303 -4.543024 -2.8726945 -11.880737 -5.3824577 -3.1606367 6.259847 -3.365996 10.961344 1.3504937 10.513596 -8.308215 -2.0975757 5.5179343 14.159772 -0.7979179 21.247446 9.611176 -4.8179135 -13.413973 0.60061866 0.82201797 -1.1021935 -4.683461 -7.8777924 -0.08236592 13.688696 -9.029282 0.24678987 -6.79271 11.399842 -3.3841069 16.464924 -4.933413 16.095255 -5.9164557 2.8911753 -18.34931 -0.82863206 8.151693 8.861989 8.660797	Trans-2-decenedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of trans-2-decenedioic acid. It is a conjugate acid of a trans-2-decenedioyl-CoA(5-).
133640	-2.6727586 11.24753 -2.8965194 -3.1870837 2.7286 -14.913979 -11.985525 2.6215467 1.9079347 2.3830843 3.8859227 -7.653352 -3.760106 11.215543 3.6579947 -1.7941005 5.404152 -0.022954047 -19.068935 9.686203 -8.660731 -6.038404 -4.4562235 -9.672336 -4.957855 0.87423897 -1.1714483 8.339471 -0.9614327 -6.3538647 -1.189855 0.96589947 6.657132 8.54066 6.1684775 5.9414167 3.9891524 5.2215223 2.0405583 -1.6764743 -7.928351 2.551592 2.4144092 -4.4257097 -3.95529 -3.715031 8.300673 -4.983781 -0.92847615 8.41321 8.629152 -0.4186092 8.356433 3.5827727 2.4920845 2.070807 -4.8030543 -2.9511561 -7.362541 -2.0316734 0.8207076 -2.5906343 -0.93233794 4.535968 -4.6565585 1.9899453 0.6138654 3.8220997 -3.1703572 2.7371697 1.4355284 5.7402644 -4.136536 -0.53234446 -2.757043 -4.8304224 -9.243733 12.301888 10.793246 10.445063 0.6691388 -7.6081524 1.1421067 2.9237008 0.4449406 -2.3006642 4.819333 0.85854495 13.093621 -5.854803 -4.798693 -9.70592 -0.7035781 1.4802351 -0.46137232 0.9654207 1.3382093 0.3818765 -7.1350718 0.30483663 1.7418964 -6.568807 -10.660466 -2.6509433 7.939407 3.722107 -0.05596587 -2.030116 -0.5222356 5.543175 -4.6427164 -2.2332323 -1.8474267 -6.219706 12.08293 -9.547167 1.1723588 5.6040707 5.9913073 9.476374 7.5489197 -3.387317 -11.799401 -3.5214455 11.091999 -12.809735 15.059916 8.466513 -4.3248067 5.432634 5.7977185 0.36660048 -14.901403 9.514749 20.429169 8.218115 0.7812805 -6.2244763 9.118784 11.942251 -4.7971587 0.14924929 2.513331 5.550204 17.113806 -13.330016 -8.459563 9.921926 -12.630874 3.0775712 14.312446 -5.189005 -13.8538065 2.6365316 -1.9797077 0.6256368 13.446341 4.2971115 6.6788144 -10.454994 -7.529294 -0.7487118 -10.711483 -2.3405647 5.298618 -7.4633765 25.708914 5.6755285 -6.254334 -2.878776 1.225172 -1.3283799 13.827761 -3.8139145 5.281011 -5.037751 8.484272 2.7430944 -5.9470534 3.2300253 4.7289324 0.10663007 -9.871228 -4.566864 7.9044743 -1.906651 -7.756338 2.308531 -1.4910972 -1.0327134 15.90439 0.10776524 0.59721863 -1.2191986 -5.5244675 -1.5628259 3.108727 -3.0940416 -0.15349366 -0.5806647 5.2647476 -10.0014305 3.5526986 7.800176 1.4088954 4.2915406 -0.8724807 -3.6232827 8.021982 5.891943 -1.0854256 10.410058 2.4061873 4.083113 7.3030634 6.03749 -3.3713114 2.4494271 -2.3105903 -4.446088 4.305236 -15.382819 -8.770998 -0.86528075 -9.8378725 -4.1242037 5.1350965 -6.010726 6.292753 -4.405032 2.1845636 12.698077 5.911523 -3.2197022 -2.57837 2.972462 2.9520094 2.9033368 -2.6156995 -1.4497491 -1.1919711 -10.886649 -8.890581 3.718202 1.9703254 -3.835165 9.102208 -0.1307706 -6.8443794 -0.72146595 5.822436 8.406703 4.680169 -0.8067838 -3.4561148 2.76552 6.1157637 -11.624653 -0.86977184 -7.427936 -4.5387387 -4.2039504 -5.9608254 6.2053246 -8.720495 -4.6121283 0.2205894 2.1304922 3.6914766 4.4546776 2.74793 0.118817195 3.3723683 11.494121 19.834879 -0.5668748 2.5743716 1.5745071 -0.69830835 0.6247253 -8.550558 -8.852558 -3.153894 7.114895 6.6245594 -5.959531 0.7356248 -4.347182 8.027036 -0.2567574 3.9847865 0.055378087 13.818242 -5.2974195 5.820824 -10.275537 2.4973454 1.5924736 4.0924516 5.650621	1-hydroxymidazolam beta-D-glucuronide is a beta-D-glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl group. It is the glucuronidated conjugate of the midazolam metabolite, 1-hydroxymidazolam. It has a role as a drug metabolite, a human urinary metabolite and a human blood serum metabolite. It is a beta-D-glucosiduronic acid, a monosaccharide derivative, an imidazobenzodiazepine, a member of monofluorobenzenes and an organochlorine compound. It derives from a 1-hydroxymidazolam.
136661909	-1.7755449 5.0970864 -4.17271 1.6988373 -1.6041356 -8.881764 -4.348273 2.9320867 4.385186 1.8857278 1.9324714 -5.867469 -1.3123938 11.655451 1.2770344 0.23300022 3.8442166 1.955773 -13.158352 7.741961 -8.171307 -5.5076847 -4.552301 -5.193676 -5.3574843 -0.21984234 -1.0986345 6.8278866 -3.6533797 -2.8397841 -1.3175603 -0.90415674 3.849116 7.7425637 7.827349 1.9521073 -0.70555586 3.2542183 -3.0989127 -3.057356 -0.91989857 2.7280493 1.227915 -0.82260174 -3.9275656 -2.6816902 4.180913 -0.21891536 -0.2075769 5.5835176 4.418686 -3.8029962 4.9819107 2.8202941 0.9608649 -0.66408944 -3.6652908 -0.445638 -5.8138967 -0.61576396 0.8564142 0.13138598 -0.57969433 7.8453712 -5.71142 -0.51966053 -0.087145925 7.2097635 2.3335745 -2.64751 -0.6921712 4.162065 -4.8665586 -3.1900911 -0.42811316 -4.492623 -8.492984 9.626185 7.7106357 8.940519 -1.0366229 -5.663179 3.8315609 6.4525557 -1.6130685 -3.4798303 3.9016232 0.9763793 9.4846 -6.6191406 -2.0781078 -1.0853136 -2.1216311 2.5186574 -4.14063 4.2959146 2.0666826 -2.9006405 -2.050303 -1.6625078 -1.7525744 -3.9128332 -9.8017235 -1.0964974 9.856837 0.19031143 -0.026011005 -5.436365 -3.7799082 7.365816 -6.6374154 -2.7927234 0.5598118 -2.7502875 10.242056 -5.6444936 3.77666 1.5369847 5.7540445 7.516803 4.3910303 -0.3104118 -12.611609 -6.7478523 9.434792 -9.019251 15.109365 2.4617214 -1.5947406 7.367117 6.0037827 -0.47285753 -9.873597 7.969227 13.966192 1.6313928 7.1253176 -1.4281362 6.3856397 11.193662 -2.3728895 -3.0150082 1.4002138 5.5153437 10.569676 0.5577013 -4.7426267 9.609523 -6.1449275 1.0790502 4.6167245 1.6287166 -12.025526 -3.8451493 -0.47769597 -2.0384436 11.778013 1.8129349 4.941542 -6.8894253 -6.9283447 0.7885388 -11.625637 0.3968235 -0.43137437 -7.2434926 13.295716 4.1303406 -6.7091336 -3.2432377 0.8104211 0.7417897 7.169245 -2.461827 1.1230727 -1.4812255 4.4973345 7.874559 1.1648908 5.00612 0.08047608 1.9774672 -4.242883 -0.9964767 7.4588685 -6.0962625 -0.95725274 1.2158799 3.2434044 -1.3172069 10.904309 5.366876 2.2215953 -1.1863794 -2.8809385 2.2873368 4.1792893 -1.4072578 -1.7798908 0.50022274 1.8843235 -7.4351816 6.8323054 6.440516 4.031768 6.3713994 1.3914174 -3.1514485 2.7182877 5.72731 2.7149043 3.119532 -0.30718002 2.1436768 5.676809 4.41509 2.1400383 -1.4853182 -5.1403174 -2.8603914 0.6379996 -11.388147 -5.178428 -0.68511987 -7.104027 -7.488637 -1.3048104 -3.0958424 1.7969613 -2.4420507 0.04385756 4.7975116 3.1690235 0.98907423 -1.1802516 0.62678736 6.8441315 2.3522549 -1.5088161 -1.8699784 1.3839394 -9.027189 -5.8927584 1.5659516 0.3805244 -3.040348 5.296343 -0.10881381 -1.7740816 -2.505725 7.8560696 4.0245113 0.052163422 2.4700665 -3.2482307 4.6095843 5.149374 -11.66099 0.37866226 -1.2134472 -3.7089844 -2.5942295 -6.1143813 2.0085585 -9.077148 -2.9766152 -0.30046132 -0.109270334 4.1134233 3.347413 1.3791382 -1.6454184 -0.97210693 6.421786 10.047353 -1.3457513 3.025096 -3.4292552 -1.6968119 -5.128418 -6.615426 -6.6050496 -3.8832235 4.9401274 5.574267 -9.591118 -3.422275 -1.4742212 8.159077 -0.4068592 1.4577974 -7.1202917 12.950404 -3.5934474 -0.6407834 -7.5193543 0.3409104 -2.473942 4.015281 3.4380271	Deoxycylindrospermopsin is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer). A non-toxic analogue of the cyanotoxins cylindrospermopsin and 7-epi-cylindrospermopsin (the latter two have a hydroxy group attached to the carbon adjacent to the uracil ring), it is produced by several species of freshwater cyanobacteria, such as Cylindrospermopsis raciborskii. It has a role as a protein synthesis inhibitor. It is an alkaloid, a member of cylindrospermopsins, an organic sulfate, a pyrimidone and a triazaacenaphthylene. It is a tautomer of a deoxycylindrospermopsin zwitterion.
135398556	-3.088825 9.92776 -6.106728 -2.085469 -0.8112492 -9.518202 -4.2437367 6.506167 -5.101735 3.6696837 4.9022317 -10.492721 1.2968323 5.9977283 0.3072172 -3.2411442 3.5097117 2.4164896 -13.976374 6.4610214 -8.93496 -5.9449306 -4.162088 -9.729154 -3.9335434 2.2366867 1.0175066 6.0862794 -2.295484 -8.966155 -1.0521567 -2.8164318 4.90019 11.549798 6.3198657 8.470023 -0.17202713 5.281302 0.5993814 2.8638616 -0.51231354 1.2391683 -2.9397037 -4.2072506 -7.585281 0.24205962 4.5819116 1.0892302 -1.8694018 5.2115417 7.486063 -0.70281386 3.4497442 7.328656 2.252393 -2.943239 0.13612561 -4.96233 -5.24328 -0.74210775 -1.3138297 0.011089295 3.9206276 5.865368 -7.3595862 3.6628373 3.2215438 6.2396674 -0.0006345194 -0.5188664 2.622097 5.1874514 -8.794454 -2.261471 -3.2513115 -2.52999 -6.754457 6.123449 9.181699 9.148288 -2.9318454 -9.403309 1.22598 7.252107 1.0101929 -3.3568234 2.2986746 3.6522784 7.221062 -3.7863297 -1.7358578 -1.7752596 0.045590356 4.1859293 -3.4121983 4.439785 0.27671522 -5.405756 -5.136464 -0.119667396 -1.0098996 -3.8054543 -10.486702 -4.7983375 6.123003 -1.4836729 0.60185254 -1.5651084 -1.3657246 7.344446 -6.866894 -5.4564195 -8.570877 -3.2494361 8.002949 -5.0881653 5.817339 4.857602 2.8870378 10.466057 4.8304186 -1.7647228 -11.135427 -5.08724 10.068913 -7.8325105 14.9155035 8.047315 -1.0788423 7.0754275 11.481607 -0.6140239 -13.26603 6.881561 13.368161 1.2002488 0.5856852 -4.238327 12.107959 7.4714336 -1.0181497 -5.1699963 2.3848186 10.501794 11.240742 -5.737675 -3.5923395 8.101104 -9.31777 1.1424624 7.0198455 -1.9940867 -18.275135 0.8543949 -1.7561994 -4.0810857 13.896261 1.2275906 5.702881 -9.609668 -7.0981297 0.51407015 -10.282304 -4.379756 5.6152163 -9.306207 14.502971 8.656895 -5.901683 -2.9942076 -2.99363 -0.93162763 8.258376 -2.6133158 3.5606472 -4.1914754 9.570479 6.299403 -5.385185 -1.2897459 6.886359 -4.1792693 -6.233233 0.20909986 10.105437 -2.5420666 -6.2457614 4.1598086 4.163847 0.007473111 14.070674 5.144283 0.5128369 -4.1672335 -7.7805142 1.4234674 6.0521574 1.0723702 -0.2836931 -2.0423434 -1.8126171 -10.617004 4.579566 7.614792 1.8212788 2.650471 5.4345202 -1.9334477 7.2330194 4.844534 1.5459183 10.677186 6.7050858 0.953483 12.196195 2.6881309 -2.169449 1.2869748 -0.4989723 -2.5636072 1.7096037 -10.39737 -10.033251 0.07596615 -13.408758 -2.1043653 2.8050795 -3.7062664 -2.2574863 -2.045202 -1.6043965 6.5843587 -4.1207194 -2.9730277 0.3712286 2.7270992 3.5390205 0.06942188 2.6271937 -0.30128932 3.7847157 -7.390836 -5.6868763 -0.40071312 -1.5160445 -6.950913 4.2487483 0.77298903 -4.659641 4.2584386 11.925876 4.2909465 2.167347 6.6672916 -5.310215 1.5879791 9.122881 -9.371616 1.0240428 -5.6934705 -1.1467971 -7.486594 -7.7067327 2.6849294 -7.863228 1.5914426 2.8716755 1.2876501 6.378166 1.9629431 -0.7349324 1.7522137 3.0541832 7.1000123 10.414856 -4.2319236 2.7168732 2.2556922 -1.0421696 -3.8256454 -11.27444 -5.571575 -1.5347241 5.816076 6.827956 -5.0791693 1.2969502 -0.43648404 6.9573855 -2.4749432 5.237301 -4.4190016 10.675346 -4.544885 -1.1861016 -7.3405757 3.3251207 -0.88168865 4.4979043 4.578621	10-formyltetrahydrofolic acid is a form of tetrahydrofolate that acts as a donor of formyl groups in anabolism. In these reactions 10-formyltetrahydrofolic acid is used as a substrate in formyltransferase reactions, which is important in purine biosynthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 10-formyltetrahydrofolate(2-).
68158	-0.52183163 0.73413634 -1.1722538 -1.7876151 -2.09176 -1.9196827 -0.45176464 0.79288083 -1.0373707 1.9979624 1.710284 -1.8452947 1.2811412 0.7339846 1.0408652 -1.4786528 1.1351417 -0.9537275 -3.610671 -0.3544845 0.37705153 -2.1577203 -1.095767 -2.9651392 -1.0297214 -1.0207481 1.0336107 3.8645349 -1.0643272 -2.0940437 -0.8422886 -0.50538987 0.6551465 1.24346 2.1157012 2.369415 -0.24449404 1.8327005 1.0560927 0.88372695 0.562636 0.7303601 0.0060652047 -1.645639 -2.0795093 0.6241292 0.33016688 0.08632967 -0.02993625 2.0228744 2.3666568 -0.7179581 1.6462685 3.133148 1.4934946 0.074800186 -0.48336682 -0.8108116 -0.27915382 -2.199277 1.3553811 -1.7080474 0.81152976 3.152823 -2.6229072 1.3696654 1.3996786 -0.46029073 1.2040483 0.015099704 2.0897484 1.5684582 -2.9929898 0.22934735 -0.64109117 -0.5142387 -2.3377311 0.7893829 0.84569687 -0.8691225 -1.6902176 -1.041465 -1.0063548 1.8562297 1.4912109 -1.1111605 -0.77710086 -0.5862452 1.0351399 -0.34975892 -0.88557607 0.43664342 1.9274485 1.3724718 -0.16926105 0.22414269 1.2723683 -0.71161276 -0.026303858 -1.302413 1.2809079 -1.1859405 -2.0029066 -1.3753887 -1.3605682 0.6941501 -1.2141203 -0.17693055 0.6628146 1.1986897 -0.72803307 0.00855748 -3.042922 -1.4083158 -0.717469 -1.5279024 -0.15098429 2.2666063 0.99077463 2.9467454 1.0356121 0.57064307 2.050295 0.30165794 0.4334871 -2.993632 2.62521 2.557501 -1.0837407 1.4524375 1.4581072 0.27716503 -3.3071768 1.7880235 2.3166902 0.11984907 -0.43382257 1.3114393 6.223625 2.5041366 -1.5941325 -0.4501349 -0.9714904 2.4181192 2.6323855 -6.0911317 -1.3755485 1.1124185 -2.5484126 0.73419464 -1.2592564 -0.64431113 -4.2022634 1.6438459 1.7123079 -0.14724573 2.0424068 2.8736696 4.051837 -1.7010866 -4.4628634 0.9596479 -0.4098741 -2.4990005 -0.16686167 -0.92697465 2.1181521 2.7792785 -2.6113663 0.5365948 0.96859896 3.1995687 0.9419615 1.3324192 -1.2866697 -0.6072114 4.047762 3.6295288 -1.3511729 -1.5109605 0.60944927 -0.6745805 -3.3470426 0.3930224 2.0778556 0.8061606 -2.7322185 -0.01906044 0.1120048 0.47997788 2.0868304 2.8270903 1.7984643 -1.0023613 0.3699344 0.9462852 3.121152 0.53536487 1.1230924 0.7358808 -0.8863293 0.30969974 0.6312908 2.060334 -0.8992487 -0.62771064 1.6131372 -1.3533635 1.0280511 0.58272904 -0.7397991 1.0251079 0.4204135 -2.3737178 2.6548202 -0.0045048892 -0.20360345 -1.2650362 1.8832731 -0.035702482 -0.22247776 2.8580027 -2.2315693 1.9046799 -2.8787973 1.6332302 -0.97195894 1.7642787 -1.2154235 0.879735 0.7094287 0.8986412 -1.4994649 -1.7590582 0.83064276 0.3129383 0.59750223 -1.1855973 -2.6556475 -2.1655982 0.072415575 1.3985972 -0.1400708 -0.33894083 -0.42552325 -0.39218217 0.027813137 0.1433476 -2.1252294 0.70981395 1.7161604 0.44398767 -0.80788493 0.45058423 0.23056787 -1.1287184 1.7950702 -1.0046705 -0.54619277 -1.0621198 -0.5469198 -3.17934 -1.5384192 -0.44288462 -1.331188 1.9615861 1.652481 0.92745566 1.3956599 -0.8234922 -1.4558656 -0.40945137 1.4687539 2.6939187 0.24073839 0.6399715 -0.86154485 0.6921105 0.24652869 -0.46471214 -3.987803 2.9629848 -0.44039378 -0.54257804 1.1876347 -0.9188764 -0.004400663 0.48496985 2.7990806 1.3196044 3.5598168 -0.25711757 1.9899881 -0.15512057 -0.8646179 -2.8019962 0.18538937 0.36396936 1.8115094 1.3035167	4-methylpent-3-enoic acid is a methyl-branched chain fatty acid that is pent-3-enoic acid substituted by a methyl group at position 4. It has a role as a bacterial metabolite. It is a methyl-branched fatty acid, a volatile organic compound, a monounsaturated fatty acid and a short-chain fatty acid.
11158353	-3.3781302 7.6911783 -2.9938622 -2.0884676 5.0566664 -4.0910826 -13.888718 1.0252135 -5.123513 5.232952 9.325898 -4.497992 -1.8695179 9.562295 -1.3247933 1.1100574 8.283846 -2.988449 -14.209472 7.72196 -15.043759 -0.80763835 4.050287 -9.56861 -5.14914 0.08986827 2.6654487 6.1681113 2.406507 -2.9784997 -5.129634 2.2423923 6.146111 8.90698 -2.8346295 5.5250864 13.688003 3.358871 -2.1559954 0.060551547 -7.2573643 -2.7256157 0.020895809 -4.3447223 -9.111013 -4.534536 9.21138 -6.9456186 0.18780908 0.932091 7.201371 7.4812307 7.9527855 -0.13332567 -1.3585694 4.0030727 0.87474614 -8.360658 -6.795619 -3.6176805 4.741964 1.1237477 2.9644356 1.1745293 0.37601355 2.2546139 3.3536596 2.0761695 2.8684843 3.648047 -3.49429 7.27707 -1.1311872 1.2242439 -4.770765 -2.892755 -0.14171675 3.1338785 12.650001 2.1613626 8.27578 -3.9867213 0.16233796 -0.7762813 3.078187 -4.442231 2.1638372 1.298621 11.81685 0.6015915 -8.645664 -12.096263 3.1692674 1.8823438 0.21782817 1.7941588 4.6482725 -0.7906442 -7.4208565 4.9173536 3.1314564 -0.8805312 0.38001275 -2.4909356 -1.9663286 5.2437525 0.5675157 3.1914911 2.1556828 6.086514 -7.0223017 -3.8111124 -2.106006 -4.4336367 -0.67470884 -5.977253 -3.997568 3.2288277 -0.47086534 4.30116 7.921264 -8.576316 -9.316685 -4.39375 3.3307405 -7.7028213 10.805369 8.118597 2.1754663 6.2997417 8.311782 -5.6465187 -14.050791 8.8390465 9.233196 7.41136 -1.7986302 -7.796304 2.8121378 4.315209 -0.8637072 2.4421768 5.2169995 10.265607 11.592012 -16.961653 -5.4140916 7.3673434 -10.518579 4.0547147 6.0222135 -9.690631 -6.4982414 6.908467 -3.8532972 -3.6169817 7.5397825 5.16185 0.8705759 -6.7871566 1.0237498 -1.7308342 -5.5827475 -1.7158121 -0.6175647 -5.9060354 14.644604 0.37856326 -5.0199804 -4.396549 -4.932725 -2.072176 12.933631 -1.6851513 11.414894 -10.165048 10.306647 -0.4539842 -6.2240734 1.3285332 14.486074 1.79378 -3.000809 -3.7532284 11.868581 1.4775064 -11.149365 3.6560228 3.3960462 3.6631591 17.289118 3.718776 -1.1533766 -10.033786 -4.125627 -3.133645 2.3708074 -2.846046 -3.624523 4.0232778 3.5044532 -5.1564727 2.4605024 3.4757292 -3.0092626 3.3677723 -4.292727 -3.9465315 8.837086 4.684794 -4.6112585 8.753684 3.9086385 5.8962016 9.842609 5.2239647 -6.721072 5.5164385 -8.665389 -2.5712752 7.374014 -9.503494 -9.857694 -7.7661486 -8.358229 -1.7370291 4.4495273 -2.5159888 4.474252 -3.5795135 4.6316776 17.28879 2.457418 -4.3428173 -0.630471 5.938865 -2.2621005 5.097028 3.6887286 0.91689414 2.2509887 -2.9979556 -2.8135316 8.782466 0.20213988 -1.4685004 9.88754 4.3852863 -9.830273 1.8310736 4.7916355 11.842637 11.914937 -2.4509323 -13.480382 0.6764117 5.9945993 -9.345289 2.2931378 -6.7844667 -2.3729234 0.85542005 -5.902827 2.2708082 -7.893198 -5.2736087 0.73793805 0.59933764 3.3383849 3.5181084 5.0797224 -1.5338339 7.7083373 8.256264 19.26438 -9.295705 2.5395145 3.6554422 -2.784499 -3.0644462 -12.493104 -3.8723228 -11.530191 7.1612124 6.449501 -1.0193492 0.042403623 -9.103487 0.6701886 1.0015701 7.6246457 5.76801 7.3405695 -4.8330445 5.8670664 -9.094112 1.8325163 11.349261 2.794327 5.2263055	Fluopyram is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethylamine. A fungicide used for foiliar application and as a seed treatment in order to control botrystis, powdery mildew and other diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an organochlorine compound, a member of pyridines, a member of (trifluoromethyl)benzenes and a benzamide fungicide.
7075028	4.0641847 3.9384527 -1.4747784 -3.5834725 -4.805939 -4.0892444 -4.462481 -0.23635298 -1.576715 3.8948953 8.108554 -7.5067253 -0.28501177 8.483077 2.215594 -0.27224445 6.1974025 -1.0021994 -4.79814 4.2231565 -5.430443 -5.451883 -4.7769556 -2.3160503 -3.6679144 1.3659319 -0.8378546 10.992305 -1.8152649 -5.305806 1.2024974 -1.4440243 -0.49807826 4.993272 6.267385 1.8230133 -0.009983519 2.4807 -2.5448632 1.7142073 -4.9783726 2.398599 8.670726 -4.1919885 -0.8653321 -1.6422074 4.689782 -2.5917633 -2.5529733 2.4996462 6.3158884 -2.7032743 1.7714573 1.9094943 0.020936877 5.068149 -0.10375656 2.8511257 -1.802605 -0.07335536 2.6335087 -4.216237 -2.635371 7.585952 -2.2046072 -0.36761087 1.5501826 2.6265333 0.38999024 -1.8864394 -1.9584899 2.598305 -4.816738 -3.1511304 1.1130316 -3.6610186 -1.5706593 7.6500955 5.20411 6.537084 -0.9651227 -2.7410076 -1.6148429 4.921967 2.314181 -4.7106166 0.39912432 -3.0116627 9.644548 -2.6402652 1.261858 -3.4162188 -4.8094816 2.4510262 -0.53179306 6.3420343 -0.9756974 2.0235517 -7.0349736 -0.70085967 0.18869618 -8.840341 -4.8144746 0.19922309 2.5103796 2.4362028 -5.115768 -7.5287313 -2.7769642 5.518777 -4.587707 0.073072344 -0.031551287 -0.72760403 6.913996 -3.3685505 2.1759539 -0.8801577 3.107523 6.2999463 1.6553034 1.6884211 -3.4012625 -1.4019644 7.6298113 -7.796625 7.0448184 4.844098 -0.5914652 3.960137 2.9977906 1.0766644 -10.248899 1.138129 5.5988197 3.8136547 0.6227926 0.8358338 6.5990953 4.7582607 -4.890054 -0.6185134 0.18501395 3.4245424 2.446093 -6.5877767 -5.0361614 3.1755228 -1.7265453 0.95781374 -2.3776643 -3.0972378 -7.8834696 1.4473116 3.0324125 -2.012759 2.501965 1.8073395 2.389287 -4.1917386 -1.7328705 0.5708571 -4.6061926 -3.9158993 -5.2091856 -2.325499 6.902824 2.4168832 -3.2094178 -3.1109655 -1.1741768 2.6794167 1.6696497 0.7611229 -1.3500857 -2.7421167 -0.9486327 4.2639127 -3.643182 0.185765 1.5139931 2.1829135 -5.5400057 0.55308765 3.75352 -0.33240348 -5.414651 3.632635 -0.5872092 2.8072643 7.1803675 2.8942108 3.2087014 -4.740893 -1.2955179 -1.1659027 5.944074 -0.7555047 0.9487275 0.6274749 2.205745 -1.115102 4.183404 6.335829 2.1418977 3.1690392 4.145219 -1.0411726 3.3581946 4.4704685 -0.61285096 0.34077835 -3.347672 -1.6741168 4.1952586 0.6875038 -0.952441 -1.3994653 0.31124213 2.216408 5.284272 -5.8291283 -6.026336 -2.0473263 -3.7353773 -4.6141334 1.7223514 -0.05694604 -0.4781778 2.6428533 1.2394387 4.989769 2.0724726 -3.7495077 2.1775124 1.9038655 1.3921072 0.038068578 -0.50267017 -5.436521 -2.2774448 -2.2191787 -4.480301 1.6127673 -4.323658 -2.2369864 1.5257096 5.045064 -4.160803 -2.3316033 2.7647977 4.0633874 1.3959417 0.071621224 -2.0935454 4.3822117 4.2091694 -2.7112687 2.6447756 -2.775702 -4.588751 0.79864466 -4.745 1.9263554 -6.254464 -2.0303788 0.60174215 -0.46540302 4.767556 -0.0400723 1.4898365 -2.1555667 -1.5324823 10.461252 7.721026 -3.950534 1.3905005 3.0455527 -3.304259 -4.4725633 -9.722704 -4.886885 -3.5335078 3.1409645 2.4957821 -4.211098 -4.594679 -0.28128305 6.353191 1.5752474 4.8775277 0.3024075 9.243216 -1.0710266 -2.832986 -9.505617 -0.6553005 -2.0385888 1.4964837 5.235033	Dehydroabietate is a monocarboxylic acid anion that is the conjugate base of dehydroabietic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a dehydroabietic acid.
102571802	5.148754 8.305014 -0.6835931 -4.3315544 0.34222168 -7.592777 -5.9561586 4.364285 -3.8121448 5.240562 4.4811683 -5.7787623 -1.6099265 2.9185565 -0.6656881 -2.8921752 3.1201925 3.0593197 -11.150433 2.8985288 -5.7648797 -7.3362145 -4.633263 -8.840378 -5.8269367 8.175844 2.8413868 10.303023 -2.4388337 -6.183015 0.09932446 -6.176225 -0.8200638 7.5986695 11.533818 2.6582355 -2.305985 10.329722 -3.4434092 2.7831686 -2.4354672 -4.8693185 3.7050998 0.7366508 -9.507472 -1.9203162 -1.7034051 2.2960634 -0.4583497 5.448648 6.2131057 0.6533426 8.057186 4.283672 4.241846 -3.4546852 1.2010765 -0.02291292 -0.6482846 -3.4521916 3.0680902 -9.193101 0.28529733 11.653127 2.651883 -3.2983904 2.1332836 0.50669575 3.8193574 -6.8872175 0.935091 1.8839858 -4.8836784 2.6354764 0.2694667 0.9635351 -4.27588 6.421633 1.1229768 1.1566669 -6.5131526 -3.0073335 2.617967 7.0905256 1.706109 -3.2181034 2.339158 0.17741933 9.032786 -5.5992246 2.1107366 4.6928177 4.610184 -2.2517576 -2.6707735 1.4009765 -0.77931994 -1.3098016 1.4566505 0.84999174 4.7167473 0.318569 -6.374863 -3.2841725 -1.5068196 6.3282976 -1.6046023 0.3051427 1.734862 7.7385464 -5.397145 1.3392471 -5.7527514 -1.8309124 3.981987 -2.3488736 -3.2667396 3.661243 7.320755 7.556274 9.65779 2.515738 -4.7362766 0.32131118 5.5510397 -14.745414 9.015528 9.198441 -4.5145044 5.802776 8.000885 -3.563121 -5.4657865 3.8075695 9.143215 -2.411639 4.579774 3.3845596 10.659168 2.1612988 -1.1716688 -0.25524262 2.1003249 7.4308386 8.127801 -8.836017 -3.4656508 9.54166 -7.3582892 1.3161561 1.58127 -0.42875373 -8.460844 1.6768862 -2.4648814 0.9397232 5.4776177 9.605372 11.6645565 -2.694562 -12.7074375 2.7681186 -3.1418092 -6.710616 3.5705 -1.0737588 7.5277414 8.037717 -5.980812 4.9175873 -0.086574584 7.7184567 -0.75727636 0.8093065 -1.9213217 -0.12252797 9.302019 6.383621 -5.3096757 -6.290406 1.1484053 2.2349095 -7.7667603 0.6663011 6.431173 2.7092898 -2.8976972 -2.8211346 5.8653264 7.836573 5.1553726 9.587025 -2.2925375 -1.0482198 -0.2855738 5.0567417 3.7487967 4.985997 5.3106275 1.9833193 -1.7595581 -0.022570074 2.2764297 4.33136 3.780211 -4.66026 0.7752987 -3.9076998 1.2693223 -0.43191767 -0.29021922 -0.9326751 2.4014533 -9.922437 1.1180859 -0.052427515 -2.9924178 -5.2863617 3.7978015 -4.4395227 -0.16016594 1.6588962 -3.0988524 5.0055666 -13.096149 -0.6395773 -7.6800723 0.116327174 -4.655079 5.9267244 2.0990736 -0.5729125 -0.20476711 -2.0966282 2.479654 -0.35304216 10.476504 -0.08802296 -5.666772 -4.195896 -0.65141165 -3.707352 -0.7848031 -2.6884835 4.299196 1.8046552 0.49017614 -1.4373287 -4.6039906 1.8110784 8.961808 1.8380913 -2.1519337 3.8796015 3.667073 -1.024619 8.679337 -5.791669 -9.228661 -4.474484 1.703309 -4.130663 -1.3898011 -3.2076058 2.117947 0.64094937 3.1440086 -6.157362 7.9240937 -2.3766444 -5.0974183 -0.9933822 2.3156304 1.2505095 4.6970644 8.770713 -0.15556574 -3.0079908 2.2079139 -4.1291494 -5.831834 0.12607208 -1.5992912 0.22719619 6.170033 0.08105686 -4.5377727 -2.7167323 7.652534 3.5428176 6.0346227 1.1811631 9.60003 -1.9572357 1.8438029 -8.405946 3.7770865 -1.1076584 4.210721 4.5734806	Prostaglandin H1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin H1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a prostaglandin carboxylic acid anion and an oxylipin anion. It derives from a prostaglandin G1(1-). It is a conjugate base of a prostaglandin H1.
71774137	-2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442669 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.91398644 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9038001 -4.4111433 1.8847693 -0.84871715 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.433279 2.3817835 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.99568 -2.291647 7.808334 -0.5915654 11.877016 1.086219 -3.6905894 7.6389885 -2.764855 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365626 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.0433582 8.8116045 3.7954543 -0.40315825 2.1368504 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386452 6.5798945 14.350768 -4.230173 -13.26875 1.8997383 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.460676 1.2909334 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089668 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520626 -1.2114961 4.9758477 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.29790717 -2.496877 0.65587986 0.19600436 6.1438656 2.0800617 -1.5055802 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560911 3.137231 -5.600255 -1.9175832 -2.312533 0.459315 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587903 8.599747 -0.44456905 -10.286951 -4.891045 -3.9692929 -1.9511873 -1.9634633 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.3125715 4.022767 -6.888741 -3.7220259 1.6996773 -0.09850147 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545534 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.225335 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Alpha-L-Fucp-(1->3)-alpha-D-Glcp is a glycosylglucose consisting of alpha-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose.
443651	-4.5464735 5.2164607 1.4615576 -3.2636921 0.8318242 -17.664814 -5.623003 0.16680235 4.511783 1.9709872 9.038594 -12.432261 -3.022553 18.151377 12.49989 0.779789 8.805543 -3.3299642 -24.4184 11.022766 -5.1167717 -12.949543 -0.6199384 -9.488384 -1.5941473 1.3603148 -0.3704476 11.956566 -1.8702257 -3.1508539 1.5075315 -1.1877362 6.973761 7.7850676 6.8035884 4.065982 -2.445748 6.0520034 2.7224457 -3.3592525 -6.82918 2.253883 -3.0003626 -8.342695 4.329438 -2.6291826 8.63533 -3.063916 3.7807443 17.824036 9.007047 -1.5109686 7.1973248 4.6215034 4.6029377 4.2757187 -9.880893 0.7752675 -4.3562765 -2.8039122 -3.8454952 -7.342135 -3.2031798 4.6668773 -1.7012472 -4.1906605 2.9049928 3.4615808 -3.0559363 1.6759442 6.051425 0.43400902 -3.7565227 3.3314097 -3.543421 -7.3024826 -14.836777 17.806852 9.426638 8.670147 -1.5780442 -8.5498705 -2.992296 0.5337958 4.027856 -1.9974684 1.9020054 -3.1983314 15.344584 -6.214928 -1.7053094 -9.011213 -0.5835537 -0.29690236 3.926986 -0.031009555 5.8553557 2.9914172 -5.4997635 -0.35731563 5.7550654 -9.869361 -14.860305 -3.3838177 9.971185 3.476648 -1.1713803 -3.4763336 4.860822 -1.7339585 -8.571012 0.84695566 -0.9107822 -1.6143999 15.798418 -9.278698 -1.0610511 0.28333253 7.3235865 11.046877 10.479764 1.2558692 -10.975358 -3.9554653 11.372987 -15.980116 10.845406 10.205144 -12.693039 4.362414 0.8564834 3.0917203 -14.116104 4.3175426 21.76493 9.663911 0.37400305 -7.2138653 11.464435 14.139847 -8.901175 -2.4304144 -1.2342217 6.2169476 20.971415 -11.632496 -5.32385 5.537801 -11.813474 3.118431 14.292992 -1.4281969 -20.645115 4.8707724 -4.722567 8.947928 15.034765 4.711785 6.750116 -11.032226 -10.685466 1.5585754 -3.952883 -3.8174615 13.611677 -4.8599935 23.112976 7.5672503 -4.2675138 -5.3623886 3.1362555 7.49134 11.134924 -4.855453 1.9039317 0.6367134 9.897804 6.3582573 -6.022241 3.4178255 -0.9899238 -2.0192442 -14.546399 -4.613152 5.9529815 -5.0175176 -4.3185153 -0.076447465 0.5187784 2.4714875 7.122128 0.74723846 2.5795777 3.901006 -8.17096 2.9652462 4.7995076 -3.5086818 -0.82454914 -2.6366205 4.8018436 -8.740312 6.2780414 6.7902594 0.74772507 -2.0181112 -4.6893888 -0.734965 5.036613 5.891984 -1.4870102 6.5081587 -4.0538645 -2.3725514 2.3435814 3.520923 -1.8366643 6.546615 1.9133958 -7.1640453 2.183973 -9.717036 -5.5118265 2.6620855 -7.1813135 -6.537024 4.3262258 -2.8945415 3.5790277 -4.8479333 5.1519203 11.069439 4.0992346 -1.2515321 -6.2427335 -0.28991112 1.3807868 1.9378332 -5.6877036 -5.326202 -0.6504568 -8.05097 -5.539654 -0.38124323 6.982443 0.14478172 2.9159424 -4.135407 -2.6578572 1.5217029 0.74283904 8.303212 1.8918247 4.675187 -0.9322605 2.591661 1.9488232 -13.053715 -0.89172447 -4.6167245 -3.9436996 -8.867225 -3.7570121 5.133573 -7.913198 -1.0851012 2.159688 2.7981422 3.4094696 5.481814 4.435684 -3.7152164 -0.9429857 13.6203575 16.320944 3.987999 4.9628496 3.7263634 6.8218975 1.8343911 -8.76059 -9.013105 -5.5441837 6.2946916 12.028289 -9.701746 2.8935368 -2.9594707 12.714099 3.1355572 1.5224125 -0.9316512 14.748493 -2.9954329 4.963206 -10.056001 2.1918736 -5.7612815 6.690859 5.5488424	Petunidin 3-O-beta-D-glucoside is an anthocyanin cation that is petunidin substituted at position 3 by a beta-D-glucosyl residue It has a role as a metabolite and an antioxidant. It is an anthocyanin cation, a beta-D-glucoside and an aromatic ether. It derives from a petunidin.
135509759	-1.3594942 13.1760235 -10.4714 -3.2312067 -9.812224 -2.134839 -7.163385 3.3089485 -0.60272586 1.194382 5.2133837 -13.223848 8.047962 26.388308 1.840109 -6.348029 14.19124 2.6150563 -21.50216 6.2473903 -3.420073 -7.9819 -2.2492712 -11.352153 -7.949506 -0.9663532 1.6512691 16.029577 -6.887189 -8.074214 -2.9969192 -2.095271 5.030263 13.244157 10.724914 12.051576 -0.98663795 8.106379 -1.0853565 0.77857363 3.1774497 -3.1078763 -0.045723945 -15.015532 -5.721487 -4.1991115 4.7904224 -2.6078682 3.4889586 5.37272 10.991577 -5.196377 7.6691732 13.886319 1.2735274 0.10995084 -2.892868 -9.701751 -5.527822 -0.7764928 -2.825368 -1.717535 -5.8935175 12.988332 -3.3351867 1.7376907 1.4833882 12.840982 3.6085062 -3.660995 7.4816628 5.2730703 -12.759831 -8.418703 -1.976334 -5.6957693 -13.286622 17.522518 17.691608 18.877201 0.34401533 -9.747805 6.0789137 11.708775 0.020657226 -0.48342657 0.85018283 -2.9668832 12.221494 -11.922136 -9.445675 4.764966 6.934032 -0.5505556 -5.401132 9.3237505 3.1244407 1.3525745 -2.1566563 0.14809728 3.7897415 -17.410357 -17.739286 -5.999254 4.407383 2.9249396 6.2036467 -7.1822853 0.4440019 4.258431 -4.8980875 -2.6940274 -15.0483265 -9.103996 4.6443233 -4.56666 4.0324655 -3.0245576 4.9939795 13.346602 9.526854 -1.0470406 -12.530742 -7.1161103 11.399219 -18.484436 18.728455 -0.7177414 -0.39452833 10.239844 13.935586 -8.884889 -17.28908 2.195818 22.222065 3.2371604 5.1304107 0.5930103 18.702078 19.831678 -6.7948127 -5.5164204 -6.360162 10.870802 13.244633 -9.595534 -6.100464 9.53282 -12.21236 1.922585 4.307992 -0.5134536 -37.049614 3.3748019 -1.6479001 -7.182378 13.41956 9.453053 7.29648 -15.778321 -8.869557 10.59372 -8.406983 -6.3369374 9.032293 -6.40904 12.367226 13.098475 -3.8894055 -1.557387 -4.6897697 4.969081 7.9267445 -3.9967422 0.5430449 -4.1058865 8.84554 6.058946 3.2037363 6.9547286 5.448951 -3.9483767 -7.4497156 -8.344926 8.518979 -13.558842 -17.541033 10.778393 7.0600715 0.505231 13.921858 12.301749 1.236537 -4.266538 -5.520589 1.3735135 7.9140077 -7.2014856 2.903712 0.017675467 -2.3358731 -10.984632 5.857794 8.606971 -3.9546597 3.2003584 1.9014182 -8.773215 10.529786 3.298628 1.8797508 16.984133 10.70273 -3.1430483 13.110002 -2.878887 2.8681693 2.837215 1.7294844 0.43803412 1.8088021 -10.865436 -9.1040125 4.5578136 -20.176395 -4.4018364 9.652526 -10.746617 1.5822326 -10.081068 4.0639105 10.0275 5.451523 -12.050787 2.1272025 -1.408539 6.2617397 -2.986388 3.1775792 -3.2647343 3.1168756 -10.1366625 -7.5532413 -3.4218924 -1.5670491 -5.9217815 6.9040484 3.6051466 -1.3407198 2.074464 10.931468 5.5655613 -0.6871384 2.720665 -0.4676242 0.06349465 13.510263 -11.343195 -0.6631515 -11.743463 0.6447414 -11.848159 -13.753455 1.3570824 -15.251254 8.195046 5.296365 -0.59645426 3.6745994 3.5801458 -1.4526842 -1.376954 6.908974 13.616796 3.36868 -5.055377 6.520117 11.459312 3.198594 -10.848987 -22.327883 -6.2951913 -11.349352 7.587569 9.089245 -7.6574306 -1.4062247 1.0674989 14.570712 -2.7935555 1.664457 1.0605384 16.585321 -3.5617 2.4581633 -7.0719967 6.8923507 1.1980047 1.0856928 8.64918	Red chlorophyll catabolite is a member of biladienes. It derives from a biladiene-ab. It is a conjugate acid of a red chlorophyll catabolite(2-).
72193737	10.7591095 101.18103 -3.1698027 6.3821783 30.662657 -138.80992 -21.197315 64.781204 78.14247 30.765776 43.76074 -80.667244 -32.71717 108.06421 23.404232 -23.491346 34.53994 -9.841425 -175.1926 81.25997 -70.02276 -69.59582 -97.46949 -35.913033 -70.0444 1.882875 -16.682451 62.783714 -7.338453 -62.10755 10.12212 10.693125 28.731117 48.572918 107.455086 5.3554673 13.950757 55.890392 10.46257 -39.251633 -46.026783 37.560394 -23.458618 -29.881828 -65.92624 -4.181748 25.177376 14.499678 6.528623 50.88517 85.12867 -24.149559 43.988396 44.62691 69.67287 -30.678709 -21.180084 -22.409292 -62.145535 -38.20018 15.89335 -31.282227 34.395798 49.96811 -47.627693 4.150818 15.242155 33.38871 21.205563 -2.350337 11.753405 20.838898 -80.87836 31.318052 -9.005564 3.689587 -92.38678 81.324585 24.593912 41.136055 -28.621569 -59.74998 9.606855 30.84977 -12.407027 -3.8840587 76.54708 35.979034 59.385567 -61.757812 -22.838694 -28.392136 26.415813 4.4607506 -36.12352 -8.190954 58.902893 -15.421662 8.073064 -10.910312 24.117588 16.991838 -93.324234 -3.796446 47.33754 -9.099109 42.22491 -10.588334 15.107852 75.920586 -60.46365 -12.448287 -23.202694 -18.448715 103.25414 -29.436949 -5.5473046 -0.14975783 88.20257 57.345257 79.73242 -8.702181 -139.0557 -13.683317 68.541466 -94.18966 143.17935 59.576027 -23.982197 86.03314 34.414623 22.708385 -93.77801 95.24895 164.87216 21.015448 59.88683 -2.230517 95.05892 105.65178 7.5423775 -26.705828 26.745295 55.88406 146.0773 -37.83753 -32.56127 132.5338 -101.0031 11.673851 96.507324 9.320057 -141.61508 -5.0774198 -25.429077 38.060482 118.04056 78.21155 94.379776 -59.296684 -57.61787 -8.373986 -127.47439 -24.711987 32.64981 -70.34857 191.93135 47.167118 -59.83802 -22.167017 41.824924 19.358429 83.340645 -47.78245 13.205307 -21.667114 81.184456 20.44144 33.821175 38.747845 -25.662636 2.7894716 -29.708462 -29.396168 66.5671 -32.08844 1.6872817 -31.85034 8.531105 -48.078102 89.065094 14.885225 16.225399 -3.9969268 -29.000166 45.675903 -0.5315994 -38.161133 -30.050442 -5.0932465 -10.010299 -55.876713 47.34236 75.045334 50.30367 36.788296 11.704446 -46.610416 47.67188 61.246525 29.902826 20.455423 -20.483027 49.830997 -9.195211 64.10591 10.27291 43.902473 24.13497 -35.796303 -24.611378 -116.66508 -33.831383 19.053312 -53.798294 -69.09649 -37.539757 -34.452618 34.33244 -34.436348 1.0903314 51.55583 3.712079 10.62642 -31.323738 -1.1745844 80.35648 -5.7294917 -28.421278 -30.468678 14.64168 -50.109993 -40.57119 -12.663635 48.38062 -13.613972 15.959507 -43.177868 -9.93074 -18.39038 52.027164 42.6027 21.747795 12.779821 9.621255 70.475075 -13.106746 -114.43875 -38.54496 -5.296064 -37.308876 -26.772367 -19.23146 19.35343 5.665087 -30.248573 21.84586 19.311386 13.581459 0.91617167 16.423828 35.413696 37.14544 -28.213179 115.64937 47.241653 22.897675 -62.691315 4.5016603 23.914877 24.5072 -60.343006 -29.539022 8.609991 41.59865 -74.988174 -14.154927 -52.286335 39.75869 -23.033964 13.543033 -36.1462 98.674416 -36.669212 19.26712 -63.057415 -33.578 4.108527 8.93949 30.905159	5'-CUUIGCm(1)IUGCGp-3' is a tRNA oligonucleotide comprised of one inosine, one 1-methylated inosine, three cytidine, three guanosine and three uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-U-U-I-G-C-m(1)I-U-G-C-G and with a phosphono group at the 3'-terminus.
56927674	1.5420452 10.654041 0.6055222 -0.9766061 -11.020666 -10.3097925 2.1201966 -1.9283092 4.5189767 3.579868 5.83225 -4.873749 -5.868269 0.7087872 -1.6649237 -8.841629 -1.3992224 -3.69186 -16.02816 11.090585 -10.6186075 -4.136489 -12.557 -2.6583939 -8.154834 4.6277103 -0.57837117 2.7262378 1.9100742 -6.402839 1.1034257 -7.9357615 2.8293226 8.737419 14.806015 -0.81049156 -0.6497704 9.069098 2.9866328 8.104596 -9.722458 -0.27191085 -4.6655827 -0.298418 -0.54248595 -0.24129769 5.306822 -3.777953 -10.010569 6.655635 11.783228 -0.96532744 8.108716 5.8519144 11.619592 6.3841734 0.21880203 5.4447007 -7.8022494 -1.0741347 8.577822 -7.102765 1.6218344 8.902497 -4.9241138 2.782118 8.589335 10.51107 -1.6108594 -3.2040327 -0.068499506 3.501716 -10.655059 -3.505959 -0.86392516 -4.338644 -6.892998 5.2842503 4.5518436 6.555942 -9.239048 -9.693053 -5.44267 5.0123706 2.4026902 -11.017423 7.376861 8.794035 10.081278 3.738177 -1.6166997 -6.891197 -7.0077887 2.0630004 -8.925689 6.0802484 9.815442 -1.3193102 1.1804801 -2.4635973 14.334808 -7.2885637 -12.834404 -2.285003 3.1614754 -2.6334212 0.48058447 7.983149 1.4321482 -0.21417445 -5.2268715 4.8111424 7.374464 -1.4097431 13.74419 -3.10262 -8.223391 -5.4330854 7.6697598 2.904707 7.1101723 -0.49897057 -13.6959305 -4.099346 0.54273665 -10.816839 12.443673 9.936755 -8.454925 3.7831879 1.9177959 4.3412848 -9.496929 7.7203927 16.194044 -1.0436215 10.662717 0.075849906 15.28948 3.7667544 -3.65883 -1.2831525 4.100086 7.6193447 15.8711195 -6.9076858 -4.5054817 14.045318 -1.8313643 -0.58118725 4.4122925 -0.07102536 -12.09314 -0.24909046 0.3298482 6.3494825 18.86886 7.301808 3.0122106 -0.42070228 -9.710728 -1.3475733 -8.09336 0.008949868 5.0507684 -9.711209 23.871578 5.8735733 -8.956704 3.5276432 1.4495265 0.87567025 6.192276 -0.35463762 -2.5914555 1.2014799 14.395027 13.523119 0.63914573 -3.2388897 -5.1334176 -0.9103751 -9.828725 -2.8913612 -1.5594183 -0.3481534 -2.2194753 1.6836228 14.701095 1.2330728 9.038953 11.539251 0.5841969 8.669361 -3.7615476 6.531202 12.571498 0.8236713 4.180313 2.1903534 -2.2839549 -2.352105 7.611023 18.717909 4.959456 -3.5217977 4.018619 -0.14205864 2.710394 11.354289 0.055169098 1.5458566 -2.5976458 -1.6431897 3.5132513 4.634838 -5.3862305 4.7738333 6.8369417 1.1159879 2.0793772 -14.868858 0.5677638 13.644549 -10.620374 -11.909103 -5.160985 -1.9195637 1.6096344 3.4560196 7.0775423 10.030898 3.8061924 8.254883 6.198272 -1.7007196 4.858348 4.564909 -7.663345 -2.9037242 4.8977175 -11.996616 -12.926656 2.0167108 8.464783 -4.70648 3.8296924 -0.29337135 -11.368232 -6.2920213 10.294876 6.47551 2.8305998 13.335251 5.1191816 5.9756594 3.9784179 -14.666914 1.5853634 4.4509354 -2.2075593 -0.98617107 7.9926157 1.6252345 0.8505312 -5.4225636 3.8173852 -0.42711517 13.008119 -0.06509334 4.052926 4.328317 5.45805 5.0470386 19.720987 6.0091534 9.058347 -2.868367 -3.7115474 2.6767917 -2.1712728 -6.972309 -7.301091 5.6274977 15.24363 -12.473243 -12.28866 -0.28951403 5.6872034 2.8350916 13.653753 -13.136474 20.01662 -11.907235 0.23331602 -18.624891 -8.810163 -1.8624939 15.659177 -0.46734834	Sodium stibogluconate is a D-gluconate adduct of indefinite composition containing between 30 and 34% of antimony(V), calculated with reference to dried and methanol-free substance. It is used as a treatment for leishmaniasis. It has a role as an antineoplastic agent and an antileishmanial agent.
38348319	-3.2850645 6.6252933 0.71616787 -2.4768867 -1.2518858 -16.401802 -6.406793 2.2534738 3.8857102 2.5899117 7.4616375 -9.461697 -4.8290067 13.481213 7.7410474 -3.1190083 5.9962525 -2.9310486 -19.278439 9.870475 -6.7561255 -8.85105 -3.3002136 -7.5000415 -2.4198024 0.44822368 -1.5151622 8.951138 -1.5533634 -4.7023654 -0.6608863 -1.8691714 6.0698686 6.857606 7.3795385 4.8484607 0.14767256 4.908852 3.4286883 0.012388002 -5.8542194 3.8255012 -2.378201 -6.2669797 1.5136294 -2.882054 7.9835587 -3.6429462 0.608104 12.291119 10.325062 -2.2538652 6.3874116 4.6472826 4.6610565 2.045059 -6.106128 -2.3843212 -6.7787123 -0.8953377 -0.8153737 -4.5658655 -3.1171348 3.242815 -2.5634556 0.5703074 1.7913691 3.8159623 -1.1431324 1.1862379 3.2229698 1.7362813 -5.22644 2.085887 -3.209377 -6.1862288 -13.9692955 14.390117 6.2201004 9.002119 -2.8037574 -9.195586 -0.9447933 1.423552 2.0507946 -2.1445007 1.8048242 -1.3909552 11.018213 -4.3135467 -2.588889 -7.900084 -1.2836666 1.3035655 1.2680511 -0.8470404 4.091562 1.5002848 -3.922351 -2.069044 1.6184459 -8.5172825 -10.899978 -2.672473 7.456773 3.8188965 -0.188295 -6.207233 3.172118 0.49068668 -6.6548734 -0.028710425 -1.8239578 -1.5976573 13.326906 -7.244117 0.044475943 0.7392213 7.2185755 8.705327 8.463655 0.38736525 -8.376255 -5.128404 10.103354 -14.213035 10.968825 8.156378 -9.8219795 3.6057765 3.4520469 2.7920163 -11.789257 7.4034967 17.930876 7.733054 0.7963871 -6.0115504 7.373104 12.294463 -5.5456905 -3.2941823 -0.3977455 7.723051 19.224873 -8.41108 -3.0925987 5.715478 -9.07985 0.9801727 13.005844 -2.9846356 -17.13916 2.5594053 -4.1375556 4.705121 11.501992 2.3373835 6.989656 -10.688451 -10.515288 1.8034929 -5.0785427 -3.7302315 12.26553 -5.616181 21.477322 8.298519 -6.9246826 -3.7825372 3.503643 5.1479983 8.974104 -2.784794 2.3006985 -1.2509497 8.908192 5.3280277 -5.435971 1.4198115 2.1854086 -0.30145591 -12.426485 -3.169586 3.7166252 -3.9046154 -6.337387 1.2572076 0.28068134 0.7768954 8.471346 0.18461363 1.6336861 2.5013216 -7.5690613 0.78975785 4.49118 -1.0301138 -1.6914247 -1.8044308 1.1958908 -8.488336 3.8575904 9.244501 1.166243 -0.06289323 -1.1117609 -0.91524386 4.965415 6.209166 -2.5349717 5.3436766 -2.7734132 -0.16703326 3.7306192 4.5273247 -2.597737 4.7948236 0.15387535 -5.3066587 1.7728126 -10.486705 -6.2627473 0.13952349 -7.616001 -5.242614 6.227558 -2.719955 3.6117609 -4.0787497 3.4014654 11.707897 3.3584669 -1.4425962 -4.199966 -0.46135598 2.1506848 -0.015569798 -4.382164 -3.6445956 -0.891484 -8.117445 -7.202432 -0.90750074 4.5578275 -2.0984566 5.7992105 -2.2435055 -4.969065 0.38423777 2.1103005 7.2440367 2.711976 1.5951719 -1.2190679 3.6951883 4.0793285 -11.344558 -0.022833206 -5.707007 -3.5666451 -6.0875735 -3.832159 5.3818455 -7.3529162 -1.7657704 -0.8066548 2.1981895 4.3064194 5.5445967 4.647273 -2.6397028 2.543974 12.206571 16.010904 3.008553 5.543208 2.594502 3.178649 0.20140868 -8.718239 -8.998089 -6.148252 6.57893 8.895932 -6.813415 2.235331 -2.3317187 11.176797 2.2967765 3.5529697 -0.83258617 13.621557 -3.7792592 4.209795 -9.057166 -0.4520322 -3.4971871 5.171337 6.1957803	Oroxylin A 7-O-beta-D-glucuronate is the monocarboxylic acid anion that is the conjugate base of oroxylin A 7-O-beta-D-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an oroxylin A 7-O-beta-D-glucuronide.
138911133	-2.3280268 12.404549 1.6066998 -5.9153514 0.62279767 -30.771925 -7.58588 5.4550853 8.955683 5.879263 14.431834 -18.372591 -5.692163 21.658556 14.681942 -3.9124556 11.908924 -6.5048127 -37.59753 16.508797 -11.114812 -21.19113 -7.6687965 -14.545591 -6.990532 1.0085759 2.3893814 17.599262 -3.8301759 -9.164941 -0.56690323 -2.8896217 9.008447 11.141492 17.185493 5.913598 -2.2413893 11.777495 4.651334 -1.1371727 -11.1348715 4.676986 -4.2576094 -10.545011 2.8815207 -0.5361188 10.659456 -0.59298396 0.88560855 25.123661 15.671993 -2.0453482 9.662465 7.952602 9.997246 2.3665843 -13.791498 0.9328584 -6.531333 -1.9548509 -1.5770456 -8.595481 -4.408944 4.3422675 -5.6240034 0.45111117 5.7314596 7.2388554 -2.269523 -1.5011241 7.528262 0.75115085 -9.234377 5.0137057 -5.155269 -12.742257 -24.745543 25.717573 12.510773 14.153933 -4.245118 -14.128932 -4.2792664 1.5980457 5.715725 -2.930378 3.7766073 0.3681057 19.892855 -10.111294 -2.5472841 -10.887016 -1.0895438 0.7908797 1.2688539 -4.191279 11.139504 0.966658 -9.215178 -0.6021631 8.212206 -12.198588 -21.884743 -3.5939937 14.06818 5.4369264 0.63245124 -5.463543 6.419875 0.24729323 -11.348267 3.3596845 -1.374131 -3.8709407 24.060719 -12.868021 -3.2872553 1.6630961 13.785668 18.276867 16.57793 0.8100143 -17.057816 -8.610773 16.669353 -26.628683 19.190403 15.992243 -16.64268 8.462772 3.4707987 3.2838058 -21.169743 11.817696 33.03025 14.706952 2.6023755 -12.12462 17.655943 22.831352 -10.019661 -2.0518224 -0.8902594 10.904297 33.54669 -17.699286 -9.175289 14.411081 -16.974974 1.7522807 20.573202 -1.4886572 -28.533184 5.844268 -6.382363 9.585843 22.38881 9.60741 15.113972 -15.109954 -18.435734 2.5410283 -7.0670624 -5.602603 21.153326 -6.9372663 38.529778 13.151235 -11.7275 -6.45082 6.49855 13.6787195 16.260853 -6.036399 -0.60069144 0.18108362 17.35069 9.414494 -7.0123525 4.461132 -1.9258811 -2.7865477 -24.010012 -6.7293744 4.641303 -6.762186 -6.8651752 -1.5268975 0.082363546 0.08533813 13.733542 4.29526 3.8897076 8.2197695 -9.574629 5.5817184 10.138443 -3.1196196 -1.7217321 -1.3009056 1.9185002 -13.905809 7.3501463 15.247643 2.6406922 -2.4135509 -3.3799713 -4.150967 7.8327847 9.152555 -2.4886265 7.5332136 -4.4243903 -4.7025013 3.1639886 7.0267124 -2.9824095 5.0108495 3.173361 -10.528728 0.4925928 -11.993553 -10.7605715 4.9274125 -11.928341 -8.547437 3.947991 -2.5503044 7.9322367 -5.570164 6.9702964 16.731089 7.8796306 -2.0142355 -9.542796 -2.238656 5.5832243 -0.40712413 -10.916651 -9.281939 -1.6315007 -11.559907 -8.131355 -1.086037 11.002918 -0.5051942 5.206507 -5.189022 -5.7634153 1.6641808 4.4825015 12.004918 -0.55149007 5.3325763 -0.87399215 5.3974433 4.7506933 -20.722233 -2.9188268 -7.832864 -5.0897737 -14.302026 -5.505838 5.3223567 -10.405854 -2.1526766 5.7919326 4.707862 7.7790437 5.417596 7.1416426 -3.2587125 1.6682396 18.241488 25.007765 10.9000635 7.081901 2.6072912 9.38232 3.1315072 -12.484981 -12.34366 -6.6208863 9.716612 15.918696 -14.653909 1.176964 -4.857581 19.695446 8.004883 4.057722 -1.6828719 22.76413 -3.5012383 8.926329 -17.225363 2.9512162 -5.6934166 10.812428 9.3427	Quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside](2-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid moiety of quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside]. Identified in Fig. S20, peak 1 It is a conjugate base of a quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside].
15530	-1.2054349 -0.02035831 -0.29938158 -4.125768 -0.11128354 -3.5310376 -2.4779403 1.1420429 -0.81991327 -0.17158206 2.6326153 -3.2457826 0.34458894 4.3106737 1.9862957 -1.9301031 3.4963737 0.9520786 -8.2107315 4.3469725 -0.90501785 -3.7620986 -2.6045017 -3.3740966 1.4632366 0.28883585 -0.35579515 2.7151086 -0.044799678 -1.5110657 1.7238541 -0.90334094 1.7569962 1.0545706 1.0721962 1.2100002 1.0486602 1.236225 1.4728891 -1.6801422 -1.9597884 -2.4783854 -2.5072043 -3.4030805 2.3950772 0.5985988 4.8050523 -2.829885 -1.226564 2.9334965 5.3166637 1.8790617 1.5197954 4.800742 -2.4679122 1.813884 -0.70387787 -0.64992714 -2.005492 -1.6541184 -0.7553086 -1.8909397 -0.57363284 0.6118113 -0.5521463 2.2611327 1.721758 -0.486588 -2.7550108 5.1952887 2.5479364 -1.0481207 -2.9193697 -1.7418456 -5.638447 -1.6323688 -1.4355279 1.3542753 5.735523 4.199092 -1.095902 -0.6518026 -1.9644086 1.1992614 0.8798887 -1.4143393 1.6756197 -0.37787104 4.718293 1.4774904 -2.148487 -3.7533796 -2.38431 0.58325136 1.2042903 2.3703694 2.1603842 1.0412043 -3.3011396 2.9939444 4.347671 -2.8637922 -3.769384 -1.441265 -0.7153858 0.14507121 0.5343477 0.6116884 0.40389147 -0.078000575 -1.1969025 -0.7450086 -0.8440912 0.20720908 2.859734 -1.6439129 1.4220723 1.1852632 0.88213104 3.747462 2.7672663 -3.3584836 -2.125784 0.10879333 3.3324971 -1.7749895 2.6351416 1.3640994 -1.9695615 -0.012162223 2.8393066 -0.69475484 -5.885738 1.9357067 6.3912663 3.3368552 -1.1098211 -4.034374 3.3150926 2.834783 -1.9668083 -0.4266944 0.38569036 0.8587241 4.9428177 -6.0539823 -1.9942248 1.7524964 -3.7966282 0.04326225 2.7841144 -2.1072612 -5.8001504 1.7699033 -0.8743124 0.97766584 3.898711 0.73145497 -3.7059562 -0.9404648 0.47242415 0.32551348 -1.2129544 -0.66841525 4.1587777 -4.1861825 6.4742126 2.3431206 1.0900085 -2.780058 -1.3899245 0.5756392 5.529526 -4.757405 1.4540136 -1.6393632 3.9004815 -1.1701883 -5.0582485 0.37939832 2.7676795 -0.20054384 -1.4107724 -1.5394517 1.9142487 -1.4614516 -3.2067287 4.2594485 0.44266444 0.66169053 3.6584163 -0.83246386 -1.4042742 -0.3309492 -4.404416 -2.4585257 -0.34103772 -1.036124 1.2154903 -1.3884426 1.6405563 -5.959552 2.2777648 -0.09658469 -1.9288074 -2.1192467 -1.5606865 0.17216952 1.4322855 0.5031368 -1.0122567 6.030229 1.0474045 3.5324752 3.7463002 0.028299823 -2.7674143 4.5781007 0.39488605 0.40386152 3.2515373 -1.4904356 -3.2631538 0.54075605 -2.536899 0.101645246 3.9295893 -2.0973425 2.283951 -1.5177782 0.6727079 5.6923494 -0.28397164 -0.56689036 -0.7124232 0.13405474 -2.774717 0.6732048 -0.21479034 0.00011404604 2.0874631 -3.6750917 -2.2848227 -1.0003932 3.1897335 0.12197128 2.4545379 -0.6309097 -2.9253092 2.3150873 -0.6757319 4.5795608 5.3937473 0.92742443 -4.345438 -1.5779951 1.9419252 -5.507654 5.407443 -2.5326521 -2.5912788 -2.9219828 0.86873305 -0.65610796 -1.4374961 -0.08342597 3.3403106 2.8043761 2.510644 0.34231192 4.3064556 -0.979163 0.69835246 7.3745356 6.4578934 -2.5448127 1.6879871 4.2199516 -0.12515146 -0.1863725 -5.3155375 -3.8074062 -7.182521 1.9976027 4.0772285 -1.5952225 1.9910136 0.1306083 2.494259 0.26389885 2.8456883 0.18194915 3.9554012 -1.9413491 0.77887344 -3.8252487 0.5111299 1.8260001 4.6568775 2.4303408	Ioxynil is a nitrile that is benzonitrile substituted by a hydroxy group at position 4 and iodo groups at positions 3 and 5. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a nitrile and an iodophenol.
25246035	0.37615746 1.2727056 0.83615327 -2.1573384 -1.3209956 -2.6906908 0.26777482 1.40743 -0.9053082 1.2285886 2.825071 -2.9841323 0.15720284 -1.7470071 -1.204036 -2.2666879 -2.671021 -0.24968812 -2.0684948 0.9759822 -4.2365 -2.7150695 -2.7898731 -3.294428 -1.4286984 2.096766 0.51328385 1.515085 -0.089512065 -3.000464 -1.1519268 -2.875425 0.12190405 2.390988 3.0422652 0.48375052 -0.5966331 1.8937992 1.120201 2.5015686 -1.9456565 -2.7829504 0.016419908 -0.49916145 -2.5554018 1.2742794 0.59416115 0.48156667 -1.922412 1.9164937 3.8323855 -0.41262257 1.3624259 1.1458342 1.729521 -0.46634194 1.2531103 -1.3975563 -1.4452391 -0.21131714 -0.085612364 -1.059791 1.0425662 1.6993685 -1.5617374 2.2260373 1.206315 -0.9078536 0.6748454 0.083197415 0.43182686 2.0027864 -2.0489328 -0.55822194 -2.5137696 0.7029426 -2.0053217 0.79129744 -0.7136867 2.5165408 -2.3380604 -2.1006079 -0.31693596 1.1625233 1.0142951 -1.9135084 0.8251292 2.4410343 1.0844904 1.5074496 -0.7342657 0.5283754 -0.628649 -0.006562248 -2.2321792 0.71949494 0.75560045 -1.335874 -1.0170877 0.03687256 1.8687208 0.76684874 -1.3677131 -1.612037 -1.0370114 -1.0324068 0.9537802 -1.1859305 -0.5050772 1.8856616 -1.5061911 -0.76122606 -1.9595588 1.2309625 2.2609916 -0.22813147 1.1132016 -0.3323533 2.7313266 1.7097794 2.2755835 -0.3851113 -2.9431741 -0.5590943 -0.4523814 -3.1422577 3.1364155 3.8743532 -0.13577862 -0.41176212 3.765071 -1.0477659 -2.2122676 1.4820205 1.4913607 0.8873313 0.5931097 -0.6539135 4.5635405 -1.0747526 -0.35629812 0.17937687 1.1482031 3.3329031 3.662686 -2.240935 -0.16986434 2.9791958 -0.9098625 0.7143339 0.70218074 1.343688 -2.5052495 -0.8370578 -0.004206594 1.1472884 2.966963 1.6798031 1.3710586 0.09613451 -2.7803447 0.47781944 -0.8707449 -1.8533145 1.2177992 -4.192977 3.4593992 1.3873446 -3.0347633 2.6380816 0.40570337 2.0893934 0.31667873 -0.9849155 1.0837489 -1.4565921 3.5031972 1.4444503 -1.1328882 -4.6677685 2.519897 0.48777142 -2.026038 -0.15839656 0.7617717 0.5385765 -2.0005765 0.81280756 1.5689436 2.1624959 2.765313 4.66107 -0.2168624 -0.8604034 -2.6238267 1.1983327 0.13280481 1.0897123 1.3998072 0.05403623 -3.0176919 -0.18571368 1.2345796 1.7066683 0.59855914 -0.9641194 0.81979203 -0.05714685 0.18576649 2.2115912 -0.8548758 -0.5522687 -0.55802417 -0.9187683 1.2116129 0.55827475 -2.4571812 0.5918289 1.8345093 1.1227329 1.4018513 0.663467 -0.9743124 0.6362311 -4.737057 -0.62519467 -1.4759138 -1.1201344 -2.009641 2.3532848 -0.47947428 2.9041786 -1.5866783 -0.9098118 2.0693119 -0.49282992 2.6068857 0.016813874 0.18882829 0.989318 2.2512958 -0.42503813 -0.9803453 -0.8398145 0.5610289 -1.898925 -0.6632903 0.6933198 -2.8042686 1.1506383 2.0394266 0.8382629 1.371182 2.5119576 -0.59627724 0.89726496 1.48475 -4.196512 1.322667 -0.5544607 0.34912428 -0.9364081 0.4483407 -0.5526883 1.9608182 0.5113787 1.3588898 0.65008163 3.6650035 -0.654121 -2.0467768 0.8559839 1.9372326 1.6514995 3.762245 -0.7189279 1.1748753 -0.63132423 -1.2320758 -1.8070942 -0.77586025 -1.3201551 -2.624601 -0.7402088 3.5148504 -1.0226531 -0.8156236 0.7567297 1.505644 -0.039804973 4.060892 0.73725057 1.5192707 -2.0907512 0.88918126 -2.3944154 -0.44337612 0.30803296 2.076017 1.0104125	L-canaline zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-canaline; major species at pH 7.3. It derives from a L-homoserine zwitterion. It is a tautomer of a L-canaline.
72193829	13.505405 26.705078 9.344035 -17.285076 6.882236 -29.357126 -11.381022 20.45756 -7.1508665 21.547874 31.877506 -22.722992 4.5312247 5.8600826 6.3435707 -15.898643 7.740171 9.996891 -44.01389 11.693261 -23.471643 -19.293488 -16.322784 -33.171074 -22.488434 18.186789 6.2291613 32.487057 -16.405771 -21.812353 -0.026509874 -9.602749 -1.6496303 21.268225 35.24958 18.07413 -0.021983013 35.573082 -2.239847 14.015056 -11.433711 -17.138105 -6.409767 -10.202104 -29.144222 4.1654344 5.4183965 2.7050045 -7.2751064 13.490858 33.59595 6.583926 23.462915 18.316662 22.613497 -17.153097 1.568768 -1.8410143 -6.9592004 -17.247295 4.4129653 -25.908783 6.8405147 31.368593 6.036175 0.8590169 7.327922 0.24374932 11.603226 -10.453125 4.04463 1.7961466 -24.598783 13.150335 -4.348528 6.677526 -20.604483 18.51632 11.311913 8.286005 -16.729568 -10.058062 2.0870416 21.694086 5.344073 -2.7855933 12.418135 9.019156 32.180225 -20.529163 0.26580393 7.233877 18.500427 -1.8639123 -9.571376 -3.025823 14.429097 -1.3499678 11.231682 14.076939 16.920958 13.713058 -17.676493 -1.7609462 -15.802789 6.8864274 2.9836433 -0.18973492 15.821443 33.05908 -24.980034 2.376667 -26.71409 -8.475412 15.2614975 1.4107713 -11.945221 9.376832 24.30695 27.653122 40.161922 -0.009150721 -23.983313 0.23938663 22.758013 -50.187668 38.94594 33.959564 -5.6763887 33.54577 28.491262 -14.196322 -22.024197 22.019184 34.35437 -4.790173 15.580366 1.0409864 42.30781 17.647066 -7.46539 -4.3960667 7.8781962 22.338284 39.61246 -44.76887 -11.604444 41.963123 -33.861446 1.0781797 15.200444 -0.67912316 -33.128498 5.19256 -11.716983 8.924731 18.779976 33.440517 43.25053 -13.004219 -27.402271 10.100605 -24.129768 -19.688828 23.781963 -8.306268 29.094397 27.842632 -22.897028 9.126046 9.499545 23.57551 7.905441 -3.3416915 -0.4319652 -5.137523 40.73967 13.225235 -14.004021 -18.622318 2.2398117 3.3534904 -12.726129 -3.2104864 22.140814 5.8090773 -7.350325 -4.793344 10.911981 11.974607 15.774297 29.923895 0.08103151 -4.6496906 -4.8241286 11.384353 8.189818 4.1920347 6.965824 2.733114 -13.631744 -9.134995 14.993173 17.60098 7.074547 -7.703079 4.0565515 -7.7628746 15.266446 9.276137 -5.6846695 4.909475 11.377491 -12.167718 2.7156744 4.753958 -7.1359105 -0.29743373 23.406076 -7.086099 -8.399838 5.316864 -17.821844 12.425829 -42.3855 -3.3010757 -14.421939 -3.7593725 -7.118976 8.978756 2.083136 15.723537 -9.684281 -13.623129 3.7612345 1.4845201 34.117096 -7.671416 -11.320032 -8.556621 3.702525 -4.8613257 2.8938715 -11.147214 13.521594 8.159075 3.2342815 -7.554951 -9.524124 17.379152 24.4139 7.0467906 4.4911346 3.4272277 2.2206113 0.7063627 17.287682 -27.316628 -17.761372 -12.655032 3.7000642 -15.2333 -6.8874264 -10.012361 12.631447 -2.463653 12.449189 -5.0782995 22.215008 -9.972351 -9.203914 0.7725011 13.84427 3.004377 17.568604 24.610018 -4.0051913 -13.706896 13.809774 -4.6738186 -7.451152 -2.0500307 -15.741345 -0.12046018 24.616661 3.055479 2.2275789 -12.293421 17.223263 7.599464 24.478233 4.4203973 20.635687 -5.7715716 11.06144 -19.997267 4.325383 9.750835 8.438114 11.855622	(2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA.
86583475	6.832237 21.180122 4.506594 -10.149986 8.550523 -26.402288 -3.2290835 17.909319 2.4782953 14.279006 16.30385 -19.413897 -0.6071821 7.666495 4.534955 -9.916941 5.6070685 1.2251561 -37.108635 13.784849 -22.999704 -19.386229 -18.540882 -22.657799 -17.46661 10.302732 4.293366 22.374409 -10.227847 -16.240076 0.97799194 -2.3379164 2.3532453 18.571014 22.453932 10.618589 0.49435157 25.20067 -1.5052311 6.834407 -13.254535 -3.7626135 -5.623058 -8.94869 -24.583355 -0.88350236 5.969253 2.2408764 -1.5895991 14.125114 22.969067 1.4529257 14.267948 13.671955 20.170967 -9.173267 4.1653914 -1.4706836 -7.4291043 -14.877276 3.09608 -18.537497 13.079011 23.735718 -2.0270545 -0.096494064 5.4619727 1.2879703 6.4536667 3.1685638 -0.26393935 6.274852 -23.647972 12.454258 -1.7130501 3.1014028 -17.842876 12.889928 6.01569 7.407736 -12.448344 -9.309751 -0.7973952 13.181702 3.354704 -3.7578259 14.85461 7.406855 23.230597 -12.968848 -3.2794492 1.7006192 9.807022 2.887809 -5.3948703 -0.12623972 14.401791 -2.3066142 8.598745 7.5352335 12.701119 11.90389 -13.996538 -2.1630323 -5.570772 0.49692369 1.9989314 1.7567577 8.341672 26.74746 -20.315134 -1.4882524 -16.2789 -3.1870606 14.041717 -3.7331438 -2.9847426 4.526498 16.229984 18.518282 22.72895 1.5146047 -29.22329 -0.42624095 12.097456 -28.239508 32.168873 20.625538 -3.3528259 22.628832 19.83743 -2.974689 -20.36188 21.677795 29.418587 -1.4655303 9.69314 2.5178175 34.11317 14.980501 -5.908816 -4.698307 4.134384 18.714836 32.447292 -30.504795 -9.659265 31.14153 -27.740862 5.1069283 17.451754 -0.2833063 -27.322454 6.788354 -10.280723 7.1481557 22.855583 26.19554 30.857264 -11.859602 -18.33294 2.0235631 -25.385128 -14.185858 11.564016 -10.191489 33.27215 16.668652 -17.457031 1.1206847 8.661627 17.208466 11.143306 -5.4402285 -0.43005717 -7.28982 31.371641 12.28452 -9.995804 -12.378282 2.5521476 -1.9580405 -8.608294 -0.9309081 19.770111 4.6287 -3.0133374 -3.5376546 6.1725574 3.944442 16.909914 18.73065 1.2149074 -5.8221583 -5.047156 8.052105 2.526386 0.22905383 0.50615996 -0.98450786 -11.505888 -10.89863 14.299664 18.117062 3.495369 -1.0662512 3.1572206 -3.67084 12.242379 13.548683 2.3859398 3.4481792 2.7043965 -1.0399258 0.4830316 11.799446 -9.51282 8.06503 16.964703 -3.455836 -5.9672794 -5.9456325 -10.745976 10.643315 -26.329964 -8.782028 -9.186316 2.1326613 -2.1391673 2.726903 -0.15013947 13.294891 -10.29428 -7.7350907 0.4574399 2.2561731 23.465982 -3.3482363 -5.3444567 -4.360678 4.704899 -0.8308302 1.1940733 -6.493029 14.059298 0.20834327 2.4331617 -10.920651 -6.453563 1.7311952 17.07991 7.3457284 4.7598014 2.2838202 -2.3187513 6.5014744 7.0416894 -24.056244 -8.913256 -4.0840964 -2.6053975 -11.91241 -5.0705094 -4.792057 10.146994 -3.1780708 9.278492 -1.020786 12.929729 -7.7352214 -2.7191792 2.6632516 13.04497 -1.3488512 22.718534 10.619112 -5.600175 -14.944797 4.0879703 -0.63184756 -1.9279392 -6.9707584 -9.570027 0.21602778 16.991903 -7.7735386 0.49315557 -6.7969933 12.082596 -2.7061524 18.728645 -2.5559902 18.067175 -6.9221144 3.4916234 -22.81435 0.49330187 8.114816 8.631592 10.250213	3-methylpalmitoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylpalmitic acid, It is a methyl-branched fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a 3-methylpalmitoyl-CoA(4-).
24892746	3.6282206 13.670095 -1.849403 1.6649896 1.5625823 -17.713621 1.1519177 6.79305 12.663941 3.491174 3.7505925 -8.227858 -5.6816473 15.490953 2.7069216 -1.0270182 7.796917 -2.5685685 -26.70387 13.517548 -8.475253 -14.894269 -11.944168 -4.1112566 -10.507975 1.3711119 -1.4520869 10.379245 -1.4028007 -8.510112 0.4979612 1.0799845 4.606599 9.984448 17.29701 1.7734535 -0.26823032 9.3396225 -3.31797 -3.7696006 -7.868144 6.4409165 -0.6411195 -5.022463 -8.132763 0.58899486 2.5735466 2.0679095 1.7899635 9.171866 10.443576 -5.9008665 6.999284 4.340544 11.667727 -3.443856 -4.1889315 0.29537693 -8.55911 -3.9731462 2.433435 -3.5238428 4.4760113 9.788636 -6.538961 0.06774815 1.8554205 6.7815485 3.397737 -4.281392 2.403016 5.925959 -14.070833 4.5513935 0.9772914 -3.2517955 -15.691029 11.72969 4.440467 5.7694955 -7.3202662 -8.794958 0.22591119 4.4533477 -1.3754169 -2.9247959 11.356951 2.3034077 9.441469 -8.214957 -3.536693 -0.29740423 2.531376 2.0690634 -6.237257 0.59639424 9.875357 -1.1142516 3.7088444 -2.7593658 7.147436 0.25263613 -14.0427265 -1.2987455 9.207057 0.7911437 2.3604355 -3.0364146 1.5131037 10.109222 -9.760818 0.04711494 0.60730714 -1.0355194 14.989027 -6.412178 -0.7289295 0.5625508 10.198154 6.6056457 10.150727 1.0408683 -19.062714 -2.8919077 7.6118865 -17.506144 19.155722 7.4477167 -6.773498 11.381918 5.0942698 3.2113738 -15.992664 14.707041 23.978361 1.8702736 12.083164 0.7910446 13.709366 16.633 -1.079634 -2.6753178 -0.14375785 6.056929 21.244762 -5.5358315 -6.2748065 20.114807 -13.966058 2.1994612 11.580708 4.013468 -18.583118 0.29913533 -3.1193492 5.5416265 18.053299 11.645613 13.326559 -8.022627 -12.134131 0.27299255 -18.420298 -0.7420459 3.818687 -7.9072285 25.735565 8.099831 -10.831737 -3.867722 7.760149 8.590691 9.858464 -4.61979 -1.7377386 -2.756806 14.81878 8.7981825 4.0210505 4.301231 -6.9655056 1.4047081 -6.670042 -1.5833642 6.054446 -4.140967 1.8888516 -5.7406683 2.1348257 -4.015655 8.377592 6.9084473 3.0984075 0.012640618 -2.9352636 7.981192 1.3388608 -3.6608214 -3.8033395 1.435885 -3.2364867 -6.0703297 7.6893415 11.346262 8.014232 4.2068887 -0.905057 -3.6686378 4.206749 9.28339 5.1523423 1.4176958 -5.998411 3.031733 -3.168374 6.809816 0.91123694 5.073145 4.0550756 -5.520338 -5.229223 -9.265321 -3.0449917 5.6682663 -6.851368 -11.504069 -8.01316 -2.9461548 3.583664 -2.5676608 1.0879726 6.4757686 1.4724268 2.5767496 -5.5767646 -0.6763871 11.027379 -1.218719 -6.99225 -5.8151755 -0.2784932 -5.8908167 -5.0973516 -1.385755 7.480099 -1.3659072 2.1276584 -4.844418 -1.0468688 -2.9159844 5.5225573 5.095687 -0.6420493 4.389936 2.929636 9.49129 -0.2547118 -15.784439 -4.5460486 2.0132537 -6.130296 -2.845929 -3.3124318 0.39116058 1.2208507 -4.343168 5.6526337 0.9979274 3.8297 -0.83721817 2.2785158 2.7885747 3.614572 -5.921291 14.3538065 8.537073 0.9515277 -9.396608 2.0865493 3.8978539 2.3588772 -8.275833 -3.6559324 1.7217277 5.8494554 -12.311382 -4.146891 -4.768946 8.793001 0.10950683 0.49309433 -9.148478 16.28005 -5.628257 1.1216564 -11.658357 -4.5220933 0.2780683 3.1321602 5.6662445	DTDP-4-amino-4,6-dideoxy-alpha-D-galactose is a dTDP-4-amino-4,6-dideoxy-D-galactose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-amino-4,6-dideoxy-alpha-D-galactose(1-).
71668312	6.4361434 13.829216 5.881445 -13.062325 2.7319694 -12.250353 -6.085374 11.073469 -7.4759116 7.4579005 14.075286 -13.218762 2.4596224 -5.093834 -2.5336785 -7.78083 -0.18787995 10.759521 -19.918169 1.0859 -11.042992 -7.175197 -0.4509796 -21.818148 -7.6243997 11.45275 0.7312019 16.733603 -11.64287 -12.019819 1.5321366 -9.910736 -4.8580112 11.004886 15.933464 11.054689 -7.343745 25.176653 -3.7651298 10.963231 -5.6966753 -13.605279 -2.9336214 -8.349362 -18.834885 0.89898944 -2.6189072 6.998813 -2.6401272 11.383967 16.33159 7.0742908 11.743035 9.836215 10.783263 -13.667108 2.772151 -1.9935188 -2.6744893 -7.532735 -2.1228347 -20.261295 3.9214416 23.595121 9.190337 1.5292189 2.5041392 -4.1383047 10.177925 -3.0315118 0.043667316 0.124497324 -11.093755 10.686594 -5.0716743 2.020627 -6.298698 12.616364 4.1366453 4.9782147 -12.211293 -3.6990643 0.518967 11.582582 3.7066157 -0.8840669 9.236913 9.168236 24.289398 -11.936231 4.0230064 9.650653 10.731111 -2.665972 -1.1946079 -0.32959175 6.7699428 -1.4245933 11.313518 11.602032 11.981394 8.637305 -10.506207 -2.8534093 -17.138618 6.579934 2.7028217 0.6488857 6.2815933 17.61271 -9.049611 5.7700596 -16.609764 -3.1403878 4.5065074 1.545457 -6.9829035 6.318894 12.304834 15.06304 22.646437 5.6390605 -13.754605 -1.5168238 9.490335 -29.232605 16.78491 23.073069 1.7825243 15.17703 20.585861 -10.75901 -9.7843685 10.293336 16.735237 -4.284151 7.949037 5.960894 26.792444 2.6280425 -12.091953 0.18510711 -0.87962276 9.193455 23.295649 -29.585785 -6.7301574 22.970667 -16.886232 3.197896 6.8883853 1.6808381 -16.029001 3.9190795 -8.152845 7.564108 12.582544 22.389452 29.466429 -3.7017996 -20.987303 4.299018 -12.0160885 -13.719668 14.99688 -0.33555922 14.737213 16.126692 -12.728345 14.30779 10.2400255 17.738075 -1.3732336 0.80639875 -6.003329 -1.9264703 28.036674 11.048505 -18.555723 -22.4864 1.3508836 2.9423878 -10.285227 2.7752752 12.605937 7.98927 -2.3561249 2.0735588 10.051791 14.65301 4.3331833 26.095604 -3.2917552 -1.2477239 -1.1282706 2.3181148 5.2783732 11.672428 6.303985 3.1728508 -14.079353 -2.173334 7.8320146 9.15865 5.642127 -10.827399 1.1570969 0.035827667 1.768718 4.6999955 -7.800432 -2.2795353 8.034504 -15.731518 -1.7773187 -0.7846917 -10.672884 -3.1229885 20.841232 -6.189421 -7.1366887 11.369206 -10.139463 10.761214 -33.853508 2.7243676 -10.423137 2.1649683 -11.275967 11.855021 3.2654274 6.610043 -9.386339 -11.104032 3.653154 0.60253906 23.76448 -1.0687156 -10.715797 -1.1979538 -0.40995884 -3.9620094 6.744728 -7.303727 9.343292 5.6678605 2.3872766 -3.7171297 -5.6239347 15.20703 11.8929 -0.73742294 -1.5172248 1.3351554 3.9120634 -5.410956 11.732529 -15.939154 -11.767216 -6.2600513 4.9024315 -10.984836 0.5944129 -8.840448 12.982404 -1.2917955 1.360128 -9.990674 14.618063 -8.5168915 -8.173601 -4.7237673 3.5982022 1.9219303 6.5956125 24.754816 -7.0202975 -12.406808 13.741094 -5.365597 -6.8969355 -1.9571681 -7.835664 -3.673322 17.980927 6.382 3.7130396 -5.7387943 12.249019 8.642807 16.481747 3.9473946 13.821359 -3.7980354 8.925376 -13.970918 5.6600323 0.3878044 7.706906 11.200586	1-myristoyl-2-oleoyl-sn-glycero-3-phosphatidylglycerol(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as myristoyl and oleoyl respectively; major species at pH 7.3. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) and a phosphatidylglycerol 32:1(1-).
25246091	5.3478947 10.667656 -4.630569 -26.198336 -11.092395 -9.636645 -9.550514 16.590551 -10.088696 23.793032 22.171656 -15.00151 18.297676 8.976573 10.605825 -23.14202 12.163268 3.7773652 -35.539913 -17.590084 -1.035217 -16.725462 -14.079322 -27.261335 -13.95218 -1.716182 8.033561 47.216198 -16.657888 -19.99982 -6.5627713 -1.8097477 7.409113 6.7754407 29.484459 14.3974695 -0.43091458 16.28763 -0.1070088 1.0384746 13.997275 -11.1178875 -0.62910414 -22.82559 -25.495594 12.401704 1.7570537 4.6178985 -5.5900297 11.03056 25.000366 -11.700344 26.766968 26.320465 18.418688 -10.975449 -9.4916725 -9.9985895 -6.2249713 -20.382893 16.369 -19.645475 2.7935624 31.960524 -10.169008 11.765479 9.273417 -11.2885685 25.852163 -2.0789635 14.858853 13.150035 -34.56567 7.120773 -9.960715 2.910843 -20.947926 7.2698455 12.698339 -14.443599 -18.111956 -1.4107144 -9.275712 10.837447 4.4440913 0.6322129 7.0715017 -4.544093 21.05178 -6.797591 -4.019501 11.61519 28.36362 2.547239 -3.2736247 -0.37381482 20.21032 -0.038604416 13.518387 -3.6755106 11.682804 0.22884324 -21.967258 -13.080368 -17.239777 12.426756 -2.1999602 -7.098385 19.444626 16.052982 -13.486771 6.8641386 -32.744667 -4.090724 -6.2698526 -9.184806 -14.165347 7.485471 18.29954 34.631744 30.375921 3.6540112 20.61227 12.945876 5.921807 -47.126347 27.541666 28.986074 -3.8477428 27.555904 18.71047 -7.0352163 -27.609236 17.752033 27.639996 -6.6806726 0.7157813 9.727349 54.38419 26.076275 -19.754065 0.5879141 -4.764231 21.786806 19.012764 -68.62545 -6.3961825 13.63145 -41.449642 6.22799 -15.141322 -0.050320804 -46.062172 16.873283 12.613409 -4.86219 18.540018 37.937817 47.762836 -17.928501 -42.497803 13.452409 -9.873387 -27.531923 10.311151 -4.7965508 4.858253 29.920288 -24.095833 8.310857 14.2080765 31.848095 -3.675706 10.228781 -18.522068 -11.399922 36.76546 26.123014 -13.062587 -19.025146 -0.24364768 2.5501554 -22.763739 -3.8426554 24.44666 8.91454 -13.183139 2.0156648 2.1949124 7.6281195 1.3390186 41.35162 12.94575 -11.231721 0.9030581 4.3014355 21.971062 1.9717358 4.241061 13.633948 -7.3850627 0.5266398 16.313091 17.846634 -2.215171 -6.4188066 7.82803 -10.282197 11.282596 4.5575824 -20.08186 10.217005 0.94794565 -27.639526 11.092733 -9.059324 8.994403 -2.9266307 28.20455 -5.1697674 -2.2490978 27.450586 -22.156357 14.0119705 -38.399384 16.09854 -10.9179325 7.103041 -2.4570553 8.104615 2.905057 8.85277 -13.346343 -18.712618 11.222336 3.6853745 14.782598 -18.892487 -12.677046 -24.171877 -3.3961997 11.997487 1.0285296 -13.692206 -3.6845 11.45325 -0.3909361 0.8529988 -9.36953 26.105858 10.042135 -3.3397558 2.8852663 3.52329 5.827594 -8.251409 16.321672 -19.727404 -9.991559 -9.226338 -3.95463 -31.047735 -12.090793 -0.61600566 4.5411835 19.731804 10.970377 9.542822 14.50174 -9.231941 -15.021558 -5.866044 16.058952 7.711069 2.99539 23.964247 -0.9979499 -0.8138318 13.389647 0.89396495 -28.270206 26.586195 -22.082739 -7.0581875 20.600248 -5.1255274 -3.324471 -7.631735 30.478989 22.815289 27.223282 12.681599 15.597465 6.959738 0.23984309 -17.398037 4.712401 15.75132 9.288812 8.039587	All-trans-tridecaprenyl diphosphate(3-) is an all-trans-polyprenyl diphosphate(3-) arising from deprotonation of the diphosphate OH groups of all-trans-tridecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-tridecaprenyl diphosphate.
5280360	2.7177987 8.863368 -1.4295304 -4.1505547 -1.4629797 -6.945542 -4.602126 2.5019803 -4.6941767 5.770996 5.5782986 -6.1271124 0.21553698 4.739222 0.6342676 -1.647928 5.9852533 2.7853615 -12.402697 4.7878366 -4.2481465 -6.9474983 -2.3074956 -8.82679 -5.3620934 6.0094194 3.0391948 11.53753 -2.803362 -5.504718 -0.17007463 -4.4592805 -0.8163512 7.5895967 11.619109 5.4980693 -1.3779378 7.8777094 -3.5524695 3.3622303 -1.844003 -4.402112 1.8610003 -0.3837458 -8.412796 0.41508386 0.031753317 1.8441559 -1.1756344 6.1631 6.684935 2.1080027 6.5644984 4.444618 2.629873 -2.2941592 0.27401164 0.9228575 0.18475148 -4.055045 0.65375364 -8.483698 0.19179541 10.733718 1.2318531 -1.7633512 2.2714202 1.7162328 2.8030229 -6.922791 2.4752107 1.7816566 -5.2920933 1.4776732 0.65614873 -0.01918535 -5.2252817 8.571574 3.0972216 1.8651474 -5.3219213 -2.578338 2.3437762 7.3136387 2.0514176 -3.0132911 0.06678194 -0.45464274 9.71781 -7.370357 2.001969 2.7090409 5.198949 -1.0975577 -1.9360058 1.6010064 -1.2910547 0.12802704 0.72198296 0.23217261 3.650496 -0.82909876 -6.7171364 -2.919342 -0.69539964 5.057149 -3.2201438 1.4700962 1.3641074 7.3734317 -6.7285757 -0.6156584 -6.995238 -3.266239 2.056785 -2.1949582 -4.032338 5.628546 5.787754 7.8249254 9.176176 2.455752 -2.616308 -0.82100916 6.6032476 -13.981252 8.920256 9.831005 -6.1639533 6.745468 8.487085 -2.8787935 -5.7507 2.4379761 9.547074 -1.9617615 4.0179667 2.3045008 11.273366 4.5818515 -2.1825984 0.2711885 1.1049438 6.655559 8.3120165 -10.30426 -4.3985486 8.238693 -7.152904 0.59014136 1.0536897 -1.4503989 -10.4098215 2.4963725 -2.4170277 0.5169051 5.230313 7.4321337 11.875652 -4.682734 -11.610037 4.522032 -2.9322915 -5.361048 3.6842065 -1.4723784 8.167511 7.4866858 -5.2714524 3.3581893 0.053739198 8.388849 0.8957896 1.1035268 -1.6978202 0.35226452 9.979932 5.7301383 -5.9854326 -3.9470396 0.88613856 1.001223 -8.733782 1.3785826 6.788154 1.9588603 -2.832653 -2.481112 4.809996 6.117244 3.8725486 9.789892 1.2140682 -2.1103709 0.8345619 5.5092564 5.579319 3.7384186 4.356979 1.7753625 -0.31867704 -0.49993333 2.9176953 2.9185736 3.363271 -2.6830142 0.6968835 -3.861337 2.2951012 -0.3042236 0.6589646 2.0656583 4.269759 -7.9497375 3.0651507 -0.5898512 -1.7952834 -5.4095526 3.390928 -4.1674366 -1.3286701 3.9857426 -3.9393318 5.817183 -12.124355 0.3800094 -6.948317 1.5621424 -4.646851 3.2420897 3.5666947 0.3582147 -0.4341501 -2.829102 1.1242018 -0.8837203 8.509537 -1.6005569 -6.34602 -5.702887 -2.8342168 -2.7441447 -0.21108475 -2.206837 3.600566 1.7205346 -1.3759532 -1.2201555 -4.0273724 4.236304 8.47366 1.2781252 -2.9407768 3.9004576 3.0374997 -3.1202466 9.594181 -4.5840206 -7.1995773 -2.6380522 1.6189454 -5.091749 -3.6774712 -2.7710824 1.2271231 1.5194995 6.4640274 -3.9958117 7.3633447 -2.4571097 -3.3993022 -1.1399167 0.11077112 1.9482447 2.7594614 9.026985 -1.486287 -1.9146172 4.099717 -4.9446445 -7.735262 2.2264493 -1.0136403 1.2743679 6.448571 1.1069974 -2.1562462 -2.4901667 8.240463 5.2336206 3.721137 -1.3298696 8.678158 -1.7515297 0.9050351 -6.6555443 4.023208 -1.0221268 3.5579553 3.6880124	Prostaglandin E2 is prostaglandin F2alpha in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E2 is the most common and most biologically potent of mammalian prostaglandins. It has a role as an oxytocic, a human metabolite and a mouse metabolite. It is a conjugate acid of a prostaglandin E2(1-).
454092	0.9918462 2.41241 0.45084143 -5.2081027 1.4220905 -3.3857498 -1.3028411 4.50957 -3.8134396 2.244766 2.8947232 -5.2681217 1.3851207 -3.678777 -1.2323356 -3.9244459 -0.04531667 2.24477 -5.9744973 0.98276025 -4.101542 -4.3108087 -0.44441164 -8.876687 -0.9941092 4.807949 2.240992 4.1719227 -4.1055017 -5.343172 -0.21899809 -3.522529 0.37747675 5.217745 2.92784 4.6804943 -2.186339 9.271305 -0.38745734 6.6882186 -2.9252615 -4.086876 -0.02297099 -1.1761749 -7.2067075 0.25064716 -1.2243186 1.7941865 -0.8290504 4.5688944 4.420507 2.669179 3.538919 4.708665 3.0829227 -3.5396798 2.182257 -0.80979407 0.47861975 -2.5483139 -0.4661938 -5.883827 2.4005725 6.888195 2.130031 0.7943823 0.48597398 -0.5049478 1.9597934 -0.35621703 0.63603896 0.12927975 -3.9823604 3.2166398 -1.6248344 -0.8376277 -1.3033694 2.1079724 0.666323 1.2038225 -4.601476 -3.336349 -0.9114058 4.9938216 2.2700047 -1.2808821 0.3847449 2.470788 6.387734 -3.109451 1.0963161 4.241367 2.7862856 1.6943024 0.95327705 -0.3128621 1.4622957 -1.1448252 2.1086693 3.352319 2.9087405 2.5790808 -3.750997 -1.0014105 -4.428342 2.4530432 -0.30849147 0.10250967 1.1291025 5.8505535 -3.6431684 2.5966418 -5.0820327 -0.968837 0.5867702 -1.1669397 0.1812275 3.2568066 2.0396016 5.9023046 6.0195603 1.4537175 -4.0002728 -1.0577211 2.1056006 -7.6320996 4.9266644 6.1960983 0.52699506 4.174403 7.2421207 -2.973036 -2.9790366 3.3915 4.6563544 -1.4594537 1.9028049 1.5637603 10.534575 0.3443508 -3.2598517 0.03939855 0.43822783 4.241489 6.913009 -9.775048 -3.3468986 6.35058 -5.0139794 1.4153587 2.3372207 -0.72852236 -4.2928615 2.0256097 -3.028056 1.5109589 5.553538 6.2844825 9.012477 -1.3018692 -8.277678 0.99496806 -4.013948 -4.6428804 4.341234 -1.5920037 5.214394 5.650861 -4.521681 3.635287 1.675686 4.780479 0.52299684 1.3902717 -1.1653491 -0.5849285 8.891078 4.7448807 -7.8716545 -8.053302 2.5994205 -0.12816377 -3.8064344 2.4005446 5.405525 3.3761349 -2.2728405 0.47501498 2.4559839 5.575249 3.0853968 7.3029633 -1.1217663 -0.89024913 -1.3898292 0.7145533 1.9601903 4.7686706 3.2287157 -0.103022285 -5.201619 -1.0711182 2.0378768 3.7180812 -1.0415752 -4.4403324 1.5591228 1.4488348 0.7571971 1.890514 -1.7668841 0.25430197 3.118097 -5.3820987 2.3924308 -0.3761487 -6.350966 -2.2941031 4.8447914 -1.4673758 -1.7320561 5.0797143 -4.2985806 3.8571315 -10.083965 1.6188979 -2.3239405 2.1440625 -5.044154 3.494376 -0.47679383 0.79375625 -5.2742696 -3.7558455 0.7243827 1.406671 6.366832 0.41755635 -2.4731362 0.9144131 0.58200943 -1.1594499 1.0554613 -0.5402682 1.984424 -0.29516596 1.9423002 -1.5992167 -3.3633847 3.624272 5.794676 -0.16089527 -1.4520465 1.1398611 -0.34121108 -1.9709032 5.331876 -3.8643467 -3.316907 -3.6985106 1.4150954 -5.307903 -1.0993726 -2.1947932 2.3751843 0.21870029 1.051726 -2.9162433 5.266046 -2.6982303 -3.3419266 -1.3689171 3.0628393 3.043446 1.3430393 4.2011814 -3.4747672 -2.144195 2.4097323 -2.2716818 -4.4242415 0.24065821 -0.14371726 -1.5114616 5.51936 1.5893518 1.210846 -0.0741529 4.5943527 1.6169193 7.648901 -0.28528053 4.696367 -0.10444979 1.128899 -6.2624645 3.4819193 -0.038569383 4.191526 4.061378	N-undecanoylglycine is an N-acylglycine with an acyl group that is undecanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and an undecanoic acid.
70678798	0.887431 9.708643 0.9349539 -8.911801 0.46831724 -17.374464 -5.0792923 4.3662558 -2.5405352 5.485969 8.985073 -19.03968 -2.1063426 9.549655 2.9539282 -2.3045318 3.3623583 3.1117454 -26.79284 9.317461 -11.965992 -12.330837 -5.5356784 -20.471943 -8.502831 13.155358 1.7357148 20.521101 -6.2583637 -7.7716713 3.7778382 -6.190321 2.4509583 13.856651 18.966003 6.5496516 -9.938219 17.624985 -3.56359 5.220902 -7.1630807 -8.854776 -2.9948156 -4.9526334 -10.523141 -2.9234598 -0.67198426 3.8207664 0.349859 19.721884 11.919147 1.803754 10.449428 6.7124825 9.652981 -5.1916103 -2.4191563 3.2844796 -1.5542855 -6.516291 -3.7465708 -16.531675 0.9827882 19.391603 3.5839403 -2.6710641 2.9675186 5.033946 1.874033 -7.9194217 2.1099908 3.680122 -9.882293 6.1420994 -1.9075513 -4.7822075 -12.550924 18.81514 6.428317 8.150024 -11.146781 -6.77125 -1.6609383 11.487589 6.716101 -4.724584 7.489024 0.9757447 25.544317 -11.651925 2.0790048 1.7958051 5.426521 -0.89818 0.054351546 1.213354 2.3794637 2.5085058 1.2209989 6.927836 11.886035 -0.5594479 -15.819009 -3.571274 -0.087449044 7.7330227 -1.1970909 1.0599732 5.058138 13.275947 -11.41012 4.535507 -10.405961 -2.8666227 12.425918 -9.241673 -3.6124969 6.2053046 13.081898 18.789532 19.300125 6.7150526 -15.7772665 -1.5855048 12.145556 -30.816538 19.829552 19.685343 -9.301996 11.6648245 15.328422 -6.9616146 -13.936681 9.779628 22.370358 0.35187098 6.3235083 1.2720801 23.784441 7.4306636 -14.290387 0.18821332 3.801943 11.150239 24.6623 -23.269754 -10.77057 17.930355 -17.119146 3.1299496 8.273942 -0.6409162 -20.177668 6.9224133 -6.4275413 7.6767883 17.029621 15.95145 23.091034 -7.7568965 -19.541803 4.464225 -11.190564 -11.89097 12.200973 -1.4452504 22.96542 16.12421 -7.524942 4.792209 2.7611368 16.071495 3.7164865 -2.023084 -4.1542354 -2.4301987 20.467436 13.50295 -17.973118 -14.096572 -0.27588552 1.4976244 -14.21084 -0.8390539 13.837481 1.7514528 -2.2016368 -2.3608203 9.127097 12.5003805 8.985056 17.109325 -0.3033851 -1.4115711 -4.0905557 6.966611 4.0015225 6.3304625 7.3953133 1.3776661 -2.3710957 -3.0861704 9.96299 9.198767 6.1481442 -9.466071 -1.9509813 -1.766577 2.162895 3.2841177 -2.2995849 0.5855253 1.4654654 -12.747053 0.66517 2.633269 -7.7834625 -0.4133462 10.223009 -8.786242 -0.67175746 -0.58283865 -7.636575 7.738192 -26.068642 -3.8291035 -8.937465 -0.37130123 -6.089464 9.848278 3.4456418 7.2915545 -3.0116746 -5.362299 -0.1404573 -0.26149487 16.342934 1.2474692 -10.678285 -5.164474 -3.655405 -9.53621 -0.2331509 -3.6917338 7.1268644 5.5448556 2.0081654 -6.8227468 -6.3885016 8.719413 9.594352 5.1188884 -2.1508708 8.3289 2.509411 1.6705723 9.919241 -19.625122 -10.012155 -3.1085424 -4.0324416 -10.8090725 -2.7405078 -1.5956187 1.5088685 -1.0980557 6.2909985 -4.1668253 13.524495 -1.9468852 -5.6663895 -6.409577 -1.4585617 7.5716896 12.619028 14.994656 -0.9829143 -4.302829 10.251524 -5.676943 -13.353342 -5.946161 -7.999312 1.2548361 18.80431 -3.1611896 -2.3663301 -2.7475846 17.145882 8.564688 8.907647 -0.61215365 18.411066 -3.307101 4.579165 -17.271856 6.841196 -4.6817985 7.8833833 9.166776	Oceanalin A is a glycosphingolipid isolated from a marine sponge Oceanapia sp. that exhibits antifungal activity against fluconazole-resistant yeast Candida glabrata with an MIC value of 30 mug/ml. It has a role as a metabolite and an antifungal agent. It is a glycosphingolipid, a dihydroxyquinoline and an ether. It derives from a beta-D-galactose.
13548104	0.7186693 0.9823275 1.0150962 -3.558843 0.0017620176 -1.4964774 -1.1933181 1.4221226 -2.6135015 1.8070545 1.9287823 -4.9071407 0.07703513 0.6475458 -0.724053 -1.9894043 -1.0057712 -0.0034841113 -3.2693462 0.45060837 -3.2305317 -1.7041724 -0.8131749 -4.624391 -1.6584693 1.8071982 0.3004116 4.3467565 -2.2882538 -2.4809136 0.77901864 -2.2505448 -1.848705 2.396183 3.945068 1.9896193 -2.293358 3.9726257 -1.3290956 2.080604 -0.6157695 -3.198064 -0.31684512 -1.1136531 -3.742052 -0.03181672 -0.4692928 1.7731202 0.8403964 3.9030173 1.6546183 0.63598 1.4353365 1.8771962 0.7823633 -2.188571 1.2117229 -0.16270074 -0.21697715 -1.7484075 -1.4594737 -4.424385 1.8174661 5.3454523 1.5589589 0.41808087 0.7453347 -0.30859858 0.2647699 -0.75020826 -0.7923171 -0.054177873 -2.5101693 1.1551054 -1.0164007 -0.27015343 -0.56064576 3.6467247 0.5131472 0.5721141 -2.260089 0.6232581 -0.36647934 2.4947 1.2551168 -0.65258336 1.9407876 0.3554856 5.796089 -1.5325778 0.4346636 1.6288233 1.2864403 -1.0926859 0.38855729 1.1639311 -0.24949135 1.3910385 0.75437766 2.3823862 1.3317403 1.6101558 -2.1256635 -0.3058961 -2.4642465 1.7282631 0.13078114 1.8660194 0.34406054 3.1212227 -2.230783 0.07023454 -3.435006 -1.201091 0.629466 -0.623557 -0.334373 2.29951 1.8128053 4.158292 3.9752102 1.9798819 -2.8841732 0.82447183 0.759355 -4.518171 3.3470955 4.0310516 -0.20879777 1.259481 4.9508224 -2.3374918 -3.0366492 2.1665952 2.230697 -0.44760257 1.0929381 1.2412279 5.8941464 -0.16301847 -3.6127818 0.7103552 -0.66164166 1.6269002 3.3991508 -5.6779475 -2.0176706 3.2686245 -2.7468748 1.382477 0.31582212 -0.66582304 -3.8028388 2.153042 -0.73591304 0.03760299 2.2438035 3.7263796 5.1358914 -0.378303 -3.415094 0.39043278 -2.2697585 -3.5425076 1.8478464 0.47608745 3.0881836 3.362706 -2.0336313 1.9464667 1.3139234 4.348466 -0.8505547 0.74444306 -2.1045012 -1.2082423 4.7204814 3.3763742 -4.8260293 -6.0927353 0.36628133 0.3777207 -1.91172 0.9188233 2.8185236 1.2299218 -0.42555347 1.0373919 1.660218 3.2404695 0.86720324 5.0938797 -1.4836555 -0.08153373 0.5532886 0.4225536 0.66105026 1.9617232 1.529366 1.0949669 -1.223015 -0.3209473 2.0595975 3.073794 0.27741683 -2.2605062 0.36297837 -0.37867472 0.55047905 0.83161986 -0.900602 -0.78362846 0.6451685 -2.8133407 -0.56325746 0.06049083 -1.8661058 -0.21978243 2.508315 -1.460546 -1.5729761 0.99605703 -2.1416082 2.2280774 -6.4861174 0.49554998 -2.264913 1.074101 -1.724009 2.27458 0.34140337 0.39188364 -1.5023171 -1.7648945 1.6279516 -0.03714704 3.7418478 0.017709734 -1.3106353 0.005674511 -1.30673 -0.08518101 2.0311131 -1.0635015 1.9595119 1.7060657 0.33571428 -1.3249229 -2.1141682 1.4479545 2.1867726 -0.12544057 0.17397852 0.90648246 0.6192155 -1.8300223 1.5872698 -1.8381995 -2.363811 -0.6121061 0.39893314 -1.5419172 -0.96413463 -0.9127335 2.949033 1.0069603 1.7328508 -1.2588526 3.2017887 -0.5854174 -0.73230284 -2.444798 0.16142088 0.055764653 2.2199924 2.8028467 -0.16544023 -0.54725826 2.6083794 -1.4581383 -2.6428778 0.215247 -0.8457631 0.38118583 3.9872296 0.5090523 -0.35033426 -0.50865173 2.614699 2.208519 3.0632627 1.62728 2.618483 -1.6960285 0.1376051 -4.415242 0.8567178 0.3358446 0.8524875 2.342445	(6S)-6-methyloctan-1-ol is an alkyl alcohol that is 6-methyloctane carrying a hydroxy group at position 1 (the S-stereoisomer). It has a role as a Daphnia pulex metabolite. It is an alkyl alcohol and a primary alcohol.
72196309	-2.6523526 13.807771 -7.0457973 -7.2683954 1.9529207 -13.686074 -17.64095 7.9573255 -7.5260487 9.276623 11.187356 -12.894594 2.4047186 16.228064 4.8271523 -9.308252 5.46233 1.6935725 -25.790098 12.276564 -14.184855 -4.792517 -4.8041215 -16.313967 -8.127836 -0.62891996 -1.507195 14.136239 -4.518857 -13.092031 1.1305597 0.6786279 3.9230397 14.209946 6.6974993 8.0191345 9.167298 8.605969 -0.23617765 -4.302025 -6.4024625 3.353645 3.8339672 -7.0574865 -12.614087 -5.383097 17.920118 -11.022339 -2.625579 4.084397 16.575258 3.0775669 13.305771 8.882674 -2.6506052 1.9416745 -0.48889235 -9.818231 -10.690325 -7.163267 -1.0791036 -6.1143246 3.7815654 11.693486 -6.9934907 6.0116587 1.1643499 -1.5873762 -1.619092 7.897523 -0.6588383 8.632737 -10.740493 0.10162903 -11.45132 -0.018729195 -11.212559 11.389397 18.121742 16.114754 4.9784803 -5.718542 1.9967241 6.115292 -2.2412405 -4.2461324 5.430094 2.977581 21.736195 -4.7821746 -11.864655 -17.763845 -1.5951282 1.0990624 1.5114423 4.814898 6.354505 -2.820016 -8.41546 5.741717 0.08642431 -7.8163996 -9.95509 -4.441384 1.1815647 3.4816995 0.14942385 -2.8877797 -0.486762 11.217392 -11.108046 -7.5837 -11.572096 -11.384482 10.073595 -6.135165 6.412807 9.610749 0.57845306 16.538996 12.139597 -9.665274 -12.189687 -0.94977546 13.9848795 -15.46898 22.497154 13.1674595 2.2472847 10.4249935 16.72077 -3.2609818 -20.895939 9.100355 20.217293 5.383038 -0.38154218 -9.6078415 9.816241 8.781558 -8.260874 2.3022857 3.8861265 6.958933 19.562603 -21.21408 -9.322263 10.65699 -19.581987 4.0494223 17.063107 -13.97761 -19.474596 6.1601996 -4.483254 -4.0884414 9.362569 5.756919 6.7097406 -14.895996 -1.9699584 -1.9426172 -14.463534 -4.537251 5.8100557 -11.6474695 27.906555 8.543199 -4.6138244 -2.380121 0.6265184 -2.1041622 20.181122 -1.495282 9.882585 -10.653858 13.888901 2.3373244 -13.512421 -2.6094782 15.328396 1.5290958 -6.3074017 -4.752698 14.3050585 1.4968588 -14.596781 9.318503 -0.85412353 1.2841231 26.55036 1.6199824 -1.4061297 -6.158253 -3.0855148 -9.633188 5.5020413 -1.0212587 0.022813745 -0.26333472 6.6325483 -17.433172 7.5951276 6.9036727 0.48883379 5.830455 -0.6164747 -2.8970256 16.84041 7.8240337 -2.6566558 16.983644 8.733335 8.753301 13.489274 11.216983 -6.19093 10.900227 -2.5326555 -2.8251512 6.7037544 -21.411413 -16.626385 -5.429252 -17.436836 0.09257901 10.265234 -4.539326 5.3977094 -3.068037 4.019131 22.95979 1.4815812 -6.709004 -0.5467328 4.941959 -0.94506973 3.772007 0.83445 -1.1410483 4.9314013 -12.2846 -8.269153 2.6963663 -0.68510014 -2.4301977 12.073584 1.0746946 -13.073527 2.5785651 7.5370564 12.951604 17.055319 1.531209 -11.367109 0.27320805 9.823178 -12.64413 2.232716 -13.466828 -3.0786903 -3.6029384 -10.92058 7.1484585 -8.959419 -3.646842 -1.4041133 4.7762203 3.9179497 7.5277314 3.9834015 -1.7356896 7.2917805 19.511118 29.950277 -10.859409 5.4408264 8.619859 -1.3267109 -3.348734 -15.778511 -12.140996 -13.148973 14.984463 10.969237 -5.0409417 7.502984 -7.801496 7.291541 -0.69941616 12.794071 2.7768812 19.669956 -10.502882 4.7835274 -18.119312 0.38859457 11.831862 8.246016 7.4503694	Isavuconazonium sulfate is an azaheterocycle sulfate salt that is a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as a prodrug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is an azaheterocycle sulfate salt, a triazole antifungal drug and a conazole antifungal drug. It contains an isavuconazonium.
11966114	5.4724727 20.085564 2.7275467 -11.075162 5.8641205 -26.725687 -2.046397 17.056555 4.036598 13.620555 14.196592 -21.02353 -1.3148139 10.790911 4.5810404 -10.150133 5.5341387 -2.8589616 -35.247406 14.975985 -24.192198 -19.271826 -21.720587 -20.070559 -18.664028 7.904552 5.2566733 23.43753 -9.760719 -16.361147 0.40643302 -1.3731847 1.3472134 19.113363 23.434689 10.177235 1.9396532 19.707827 -2.9108074 5.438047 -11.276794 -1.7173017 -6.046971 -10.110108 -25.032059 -1.0040821 7.143356 2.3115556 -1.290795 14.139475 21.314564 -0.7539983 12.70489 13.06633 19.724764 -6.888122 4.660072 -1.1453134 -8.061898 -15.105966 2.4673305 -17.841381 15.274705 22.789314 -5.6811595 1.0863043 8.207378 2.5594563 5.788543 3.2730558 0.015816681 10.419928 -25.559734 9.815983 -2.7841232 2.3175256 -19.902464 13.001102 6.8675246 9.6057625 -11.520615 -7.2336316 -1.5360686 11.866954 3.322766 -5.1504874 15.226206 7.1060443 23.272799 -11.464136 -5.6896405 -1.1692328 8.099277 2.8109765 -6.0777564 2.5427203 12.810207 -0.81477344 5.0256886 5.8468595 10.90307 10.949089 -13.423717 -3.080985 -2.833428 -1.1099089 -1.2347054 1.4623799 6.3780646 25.423197 -20.315777 -6.178267 -16.554312 -2.404302 12.612048 -3.9454598 -2.3042746 4.2882504 14.502568 18.35805 19.994165 1.9398813 -27.045229 1.7392277 9.638314 -25.699554 32.597454 20.612244 -5.497817 19.94012 19.999044 -1.3457458 -21.490318 20.579586 27.350796 -1.5256634 6.5706472 2.7508845 34.10641 14.433249 -5.2776475 -5.393945 3.9944618 19.298494 29.277853 -29.86704 -8.321976 27.39491 -26.938848 4.600023 14.862935 -1.8140805 -29.073797 8.414356 -6.596972 3.226154 20.948132 24.244291 27.477922 -12.073644 -16.565136 2.1142662 -23.51177 -14.438758 7.941403 -11.399817 32.63552 14.272376 -17.344131 -1.9992931 6.461501 16.758472 10.229822 -5.005683 -0.86049867 -10.4030905 28.50921 13.580912 -9.2332535 -12.622429 4.2852926 -2.397411 -7.5849495 0.05862306 19.15606 4.6506343 -2.7801867 -1.7190887 4.553126 4.016047 17.133152 17.461939 1.4106025 -8.311185 -4.626617 6.4646087 2.8300025 -0.8779645 -1.0789471 -1.0528305 -9.206621 -9.342784 14.316277 19.439318 2.6619556 0.7985038 3.7961438 -3.947791 13.912805 13.8056555 4.504668 2.8102489 -2.0940096 1.0538625 -0.7273132 12.68668 -7.089915 9.517837 15.66996 -2.0712109 -5.349785 -8.491101 -10.433303 9.259752 -23.669777 -9.537762 -8.3041115 4.106428 -1.4663543 2.077392 0.9701588 13.189718 -10.130185 -8.193982 3.2938025 1.1215223 21.067993 -4.266921 -3.784359 -5.836838 3.0824406 2.383189 0.54820925 -6.307484 14.131388 -0.9450321 -0.09383948 -10.606306 -6.3442197 -1.2996926 16.432505 8.023307 5.9274726 3.0739002 -3.3443873 6.879894 6.2544074 -20.944563 -6.548675 -0.8885394 -2.5139673 -10.121355 -5.7913327 -1.596774 9.783716 -0.79694104 10.477416 2.5437376 11.022325 -7.9441586 -0.6298952 2.2568057 12.353679 -1.9547336 26.08907 7.047903 -2.0816617 -11.290595 1.1329892 0.17720972 -2.981106 -4.956741 -8.914548 2.208164 16.417017 -9.517364 -2.7999232 -6.8186502 11.871818 -3.7723114 17.996265 -1.8484492 18.013464 -9.666501 -0.012028813 -23.852732 -2.0297766 8.938297 7.094819 9.236462	4,8,12-trimethyltridecanoyl-CoA is a multi-methyl-branched fatty acyl-CoA that is the S-(4,8,12-trimethyltridecanoyl) derivative of coenzyme A. It is a multi-methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a 4,8,12-trimethyltridecanoyl-CoA(4-).
69620814	-0.5412664 5.4010124 2.1760375 -0.27351108 -0.42809093 -14.263747 0.54043615 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451551 4.833053 -5.865085 -17.758335 8.219983 -4.079647 -10.964177 -8.237728 -3.4654133 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396226 -0.99299157 3.0363228 6.6943026 13.325782 -0.776576 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952366 2.3502762 -0.67497087 1.514681 -1.569937 0.10014412 0.3966621 4.5018044 -1.9016186 15.414293 5.071225 -2.960472 7.086114 0.22778577 10.022839 1.1750827 -3.0089846 7.7778287 -2.6367712 -1.1115576 3.4116178 -6.3571534 0.16432613 4.996045 -3.8729384 -1.7793303 2.9170117 3.8652372 -1.1532451 -6.938502 0.2761818 3.2820728 -5.7455096 3.303668 1.6769507 -5.1550117 -11.56183 9.177495 0.14846957 0.9867764 -5.850927 -5.845757 -3.231464 1.7705348 2.8349092 -1.703927 6.72294 1.0605915 5.8220615 -3.0394995 -0.10691334 -1.6328975 -0.7975677 1.1505303 -1.8160192 -3.2019174 5.7278867 1.8389702 -0.18520994 -3.3552313 6.666837 -1.0396098 -9.955624 -0.81235784 9.087671 3.4371717 -0.9154456 1.8997761 1.2058558 2.5961123 -5.328588 4.320577 4.440252 -1.588664 12.001198 -7.6564336 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976236 4.213074 -14.001407 10.092953 6.27787 -10.238257 5.289136 -1.43984 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946517 10.015042 -5.330738 0.603624 3.3390121 2.511063 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518 -6.2646976 2.156281 -0.113364704 4.6722903 13.991564 6.6309323 13.311275 -3.6966124 -12.929308 0.5224597 -5.616837 -0.45595407 3.0260868 -1.6807263 20.49783 5.0868125 -7.162913 -1.3658766 5.88959 8.266325 5.833495 -2.1897256 -2.2215676 1.354154 8.050971 7.9763465 -2.394207 0.445884 -8.412935 1.2269812 -8.281725 -0.041509658 0.9733369 -2.6934462 4.478529 -7.17063 2.0555234 -1.3354115 4.8625035 3.8601265 1.958041 4.8742566 0.2977135 6.3661575 1.5044874 1.233397 1.5821555 1.157604 1.4895545 0.009336958 4.2301254 9.445969 4.5205545 -0.32026297 -1.6298763 0.15865268 0.031869065 6.067811 2.2066548 -1.6321404 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.2891422 0.01824031 2.7114751 -5.6156073 -1.0715356 -2.6662428 -0.511101 7.28597 -2.2033134 -7.75846 -6.5513763 1.8627273 3.6862774 1.2904811 1.3951467 1.3100618 2.691945 3.1052017 -2.3676858 0.59149367 7.776645 0.33174103 -9.196285 -4.4018717 -3.6738207 -2.2958236 -1.8177825 0.24722157 6.9155107 2.0941484 1.0049824 -4.1320863 -1.8529091 -2.3237858 2.428402 2.312421 -5.580207 4.798779 5.1460443 6.4511976 0.41060448 -11.204771 -4.998458 3.531617 -6.362908 -4.0652924 2.0251517 0.02151284 0.74466044 -3.2730854 5.1521344 2.7190123 6.5477266 0.13080628 0.9979303 0.5940475 -0.19151601 0.29277378 11.654605 10.529102 0.020474074 -5.2062483 3.9324453 4.8011904 1.024403 -3.184536 1.3031197 0.3425609 6.616689 -7.39277 -5.40241 -4.20241 8.56161 2.9970422 1.861571 -4.7428527 13.6336775 -0.8220173 2.6260965 -11.273514 -0.8736185 -3.797534 5.5342727 2.739456	Sambubiose is a disaccharide consisting of beta-D-xylose and beta-D-glucose linked via a 1->2 glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.
5982226	4.487749 7.226094 -2.4902623 -3.354 0.22049057 -5.063263 -10.126878 4.1616473 -7.1887326 6.588578 14.169212 -10.543883 2.5774167 12.651013 6.7712035 -7.6111393 8.480776 2.6028912 -10.240486 3.3845546 -2.7518003 -4.9393744 -2.350949 -4.8483067 -0.98458886 -0.20737132 0.36532265 11.563415 -4.686944 -12.036748 -1.5506376 -2.7492743 -2.411456 4.155394 4.264536 6.133621 3.1874604 2.9648046 -2.4077253 -0.6229752 -2.4443452 1.2148194 10.174587 -6.7429423 -4.005572 1.1527357 6.140956 -3.5430322 0.25612724 -2.1432843 8.118756 -0.9468001 4.964576 4.9747934 -7.462303 1.1989923 -4.509429 -2.6791325 -3.2796683 -1.9288398 4.589281 -1.6817204 -4.2329106 6.464804 -1.121779 0.9953817 -0.55819327 0.18622726 -3.8715975 -1.2783854 1.0605326 -4.4064693 -5.1185956 -1.6188717 0.35559967 -3.145914 -2.5505447 10.132166 8.263917 10.837442 6.3814073 -0.84945166 -0.51754016 8.516893 -3.5088518 -0.1242415 -2.314311 -5.8376603 10.90845 -3.8307116 1.4744223 -4.005416 0.6948352 -1.2584329 2.424642 6.3817267 -0.9939466 3.406054 -9.169601 2.2216406 -4.0099263 -7.942922 -4.6829433 3.4898305 -1.3895022 7.1513333 0.90422654 -6.31111 1.1657728 5.548553 -5.4828415 0.70112354 -8.318122 -9.655466 5.4353523 -1.456499 0.6610608 2.4851618 1.0443339 13.373813 6.7374125 -1.9206815 -0.92352825 2.0772936 11.598781 -14.075952 8.578759 4.5884895 3.2089763 6.597417 6.775169 -3.9660857 -8.63044 1.6773828 8.541021 3.9285836 -1.1325881 -2.7429848 5.0273438 10.0929785 -5.5677648 3.3570468 3.190306 0.9788866 11.169985 -9.2994795 -9.356452 5.0970516 -3.9664087 -1.3039838 5.5622587 -8.844603 -12.800929 2.6801329 1.0712672 -5.0220532 -2.5343256 2.5242047 7.2372217 -7.035415 0.09121612 2.8179176 -6.288109 -3.1199143 4.0923586 1.7538205 12.038508 6.831358 -5.468342 -2.733253 3.5727196 6.0120664 3.527873 2.5621464 0.48225406 -1.5495502 4.466936 2.065273 -7.8963504 0.7922039 5.9987283 2.4423447 -8.75985 -5.3890724 3.3928049 1.0718653 -13.546058 6.995396 -4.0152726 0.3633712 10.79425 1.9251722 -0.3501066 -3.3031385 1.8891653 -2.290281 6.042871 -1.8466461 2.8984923 1.911706 6.039643 -8.200856 0.9987711 3.4651814 0.21688247 2.8538272 3.6075394 -7.254956 7.9437304 0.56400794 -2.6805615 9.113435 3.5932903 -0.8866017 6.6756372 -2.1600094 -0.4320108 -0.9864893 -1.5134857 -2.3227563 5.5688486 -6.9737997 -9.286659 -4.3520055 -7.3292413 -0.44482267 3.491659 -3.5034692 5.788038 0.6545337 4.8655796 10.896969 5.564354 -4.717634 -0.93790996 -3.1809232 -1.4184685 -1.7396686 -3.6320176 -8.638217 -2.5607255 -6.4246306 -6.237073 1.5736154 -4.492247 1.7914951 6.3477597 2.9657018 -6.548337 3.5950356 3.2151809 9.684705 5.1510034 -4.5673237 -2.837785 -1.8667186 4.8926187 0.49206147 -3.1054287 -11.263612 0.8896404 -3.43067 -10.523207 2.294115 -6.0726333 -0.29807645 2.775149 2.2324536 4.613948 2.3908165 4.5886445 -6.74877 0.6914867 14.320088 6.0530543 -0.5836197 2.1916347 12.683828 1.1950066 -4.075588 -11.572839 -3.149353 -4.892596 7.147802 5.3957314 1.1844604 1.7953451 0.4073432 8.284576 4.849128 5.933179 4.8369894 10.289114 -0.81603634 2.7439642 -6.016194 1.0567461 2.760827 3.8262453 5.529242	C3-indocyanine cation is the cationic form of a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion.
2733505	-0.09262968 2.8771768 -3.890595 -2.0562108 -0.10565479 -3.153873 -2.1327584 2.1781976 -3.883123 2.7643373 2.3805335 -7.2599225 0.15105514 -1.655359 -1.233068 -2.1685445 0.17930105 -0.8277283 -7.5780334 2.1396673 -2.633472 -1.9187155 -2.150865 -4.3332424 -1.7759755 2.377421 -0.59797513 2.9771385 -3.2226067 -4.862817 -0.06376242 -0.3018648 1.5807155 3.958722 2.3339732 0.95747584 -3.2329504 3.783032 1.002434 3.4836311 -2.5370507 -0.06525418 -2.3452923 -0.39316428 -5.446735 -0.028029585 -0.82059276 -0.4202254 -2.1843917 2.8014338 1.7429823 0.48500347 0.123173594 1.7392586 2.8971403 0.03655356 -0.5775499 -0.8012972 -1.360593 -2.8991683 0.11098078 -3.9748664 4.0630093 5.4967213 -2.0127428 2.626438 2.3165405 2.2915027 -0.9288796 1.2170258 2.3114207 2.377249 -5.4226065 0.938411 -1.9468431 -0.9734415 -1.3857822 1.30596 1.2700725 4.6417375 -4.7339935 -2.1022208 -3.0257485 5.009622 1.7016933 -2.719286 0.7259361 1.7016057 5.153985 -0.45720875 -0.6830925 1.0646094 -0.9349569 1.7775332 -1.1424605 0.686268 0.021573246 -2.6116805 0.23264283 2.366367 3.0203023 1.6488371 -2.7871284 -1.4924754 -0.60782707 -0.43617618 1.2475413 0.81837755 -0.5897722 2.6762567 -2.360611 1.3143291 -3.9813998 0.14817803 1.7255744 -2.401608 2.0951838 1.6142234 1.4935594 4.313995 0.8671741 0.5359203 -3.0760791 0.17093353 -0.12934159 -2.9022865 4.5692673 5.9639344 0.35143417 1.4693595 5.6603594 -1.1484954 -1.9493425 3.1044714 2.6056335 -2.3603535 -0.9358522 1.225023 7.4443617 -0.2511852 -2.342749 -0.25346813 1.5042393 2.7134278 6.0601068 -6.17417 -3.900491 5.0861034 -4.9045086 1.0163625 2.0532334 -0.64520055 -2.29788 1.2815409 -0.9721749 1.8889713 5.0559387 4.432165 3.9601142 -0.6824608 -4.153498 0.10492961 -2.1067166 -3.2068772 2.1813242 -2.8959863 6.0850215 3.7013638 -1.4959861 -0.28455985 -1.2392528 2.9314947 1.1759225 0.8255274 -0.13193865 -1.8708658 7.2780256 3.7636533 -6.100881 -7.277485 2.5990584 -1.8948834 -4.2187133 -1.1694007 4.463579 3.5573077 -2.1735625 -0.6726213 3.3623316 2.9030063 5.5995836 5.0283513 1.0035827 -1.8071849 -2.7100136 1.6032431 1.2035437 1.6858107 2.3164911 -1.333531 -3.562858 -3.0236943 1.0436277 2.0967896 0.8607392 -2.2306912 1.8523154 0.6768821 2.6127088 1.9311225 -0.66501194 2.2168624 1.642401 -2.335742 2.2815866 1.2517669 -2.6044972 0.52255815 3.4663844 0.1993275 -0.62378687 -0.21262398 -2.1512318 1.6091676 -8.255646 1.6853364 -2.9408092 -1.4308329 -4.0462976 3.390543 -0.6495887 2.2927003 -4.148987 -1.9133601 0.4889383 2.7547343 2.593981 -0.0067359693 -0.39656147 -1.2608249 1.0836935 -1.3492432 -0.26802078 0.539222 -0.25585335 -1.9685032 1.215062 -1.2268904 -1.3051428 2.2748535 3.5809264 0.66333836 -0.48590785 3.5179203 -0.9353915 1.6802999 2.7063985 -4.6194534 -0.38666847 -0.69797724 0.18424438 -3.7495096 -0.9883636 -1.3075889 2.164934 0.32966378 1.9287657 1.1952347 2.9197571 -1.3148644 -4.5180516 -0.36297482 2.0230012 2.150182 2.0930538 0.39169466 -1.1823448 0.13045534 0.9503269 -0.81407124 -3.9255955 -2.811154 -0.27941868 -0.97533166 4.815154 -1.9428216 1.4208742 0.7069192 1.332337 -0.0865625 4.3394785 -2.1581302 2.9444165 -1.517029 0.067983374 -4.4823837 1.617147 0.87920725 2.6338508 2.5574586	N(6)-acetimidoyl-L-lysine dihydrochloride is a hydrochloride salt prepared from N(6)-acetimidoyl-L-lysine and two equivalents of hydrogen chloride. A selective inhibitor of inducible nitric oxide synthase. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It contains a N(6)-acetimidoyl-L-lysinium(2+).
23657871	-2.9783492 11.787401 -4.9281936 -10.977444 7.8140655 -16.252687 -16.837973 12.699442 -15.135377 5.7355347 12.354289 -20.84964 3.611752 18.668585 8.584927 -6.7847147 4.6164317 7.712308 -23.290838 5.9065266 -14.217572 -4.3436837 3.312549 -24.952932 5.23437 3.3411841 -5.320628 21.496227 -9.293062 -9.009969 -3.2086523 -2.2399323 7.110394 6.5675483 1.4911857 12.765803 0.12205845 11.590356 0.23048021 1.9146535 -4.1984863 -3.520236 2.7626693 -14.3560705 -7.5366535 -7.0791745 19.853264 -7.4661283 -1.0765481 10.953933 17.830559 3.8888667 10.224961 13.279516 -5.4677963 -7.7332034 -8.038469 -16.966234 -10.038966 -2.045534 -7.7975063 -5.068381 -3.8657975 7.7127643 4.270873 7.555544 -5.581495 -1.604559 -4.275044 9.866442 2.1487713 -0.63509023 -3.227526 5.8275366 -5.064513 -3.2606301 -8.275963 19.873425 19.654093 17.125006 2.0524755 -8.117756 4.670799 1.4637038 -3.6394932 -2.8243177 6.245832 -6.8940086 22.808453 -9.766819 0.18041483 -11.916249 0.44110572 -4.166308 5.250552 2.8169117 -0.6199706 -0.99287933 -9.457632 7.9247165 -3.4686513 -6.8198214 -14.891928 -6.003853 5.479124 7.4014883 2.7557435 -8.1677475 6.0351315 8.654784 -10.99685 -5.474405 -14.469792 -7.944836 16.981 -10.091602 10.381279 3.0765467 10.112689 19.214106 12.13823 0.81726485 -16.772665 -2.9719098 22.131926 -20.363873 10.512919 19.43563 -0.7516695 6.003702 20.01442 -2.665352 -19.170763 3.1698492 18.546318 9.597972 -4.344754 -10.724647 9.746462 12.03902 -11.238333 0.054177 -1.3055809 11.449442 26.748987 -20.100245 -6.773623 7.587134 -22.67038 7.4005194 25.460907 -15.979883 -34.68829 6.7216616 -11.186254 1.2795624 10.02457 6.4288273 4.66051 -16.67064 -4.7372026 -0.08953779 -10.16375 -10.779314 21.34446 -4.8952074 21.888395 12.8377495 -6.152122 -3.0352683 1.3262073 3.9464188 13.488141 -4.5506163 6.647898 -9.482907 16.538523 -3.4320352 -20.236122 -5.091875 20.2302 0.3807786 -13.648878 -7.262355 13.50684 2.497195 -18.795263 8.045411 -0.0934786 5.7375007 15.518102 0.8833507 -4.941957 -3.5251248 -17.328945 -5.69222 6.402479 3.6940112 1.4233298 -0.9949422 0.8538083 -26.398504 5.3879676 3.8054886 4.1376 0.07175605 -2.2469 -5.372555 15.353348 4.82134 -10.483316 22.36869 8.750886 -1.315413 12.047893 3.2536807 -8.249393 7.6874113 3.4909232 -11.714335 4.2402654 -20.942766 -18.33384 -3.9135432 -27.14091 4.1820493 14.717756 -11.031293 3.824706 -7.1108103 7.087598 23.60834 4.548945 -9.398519 -7.556575 -1.3750255 1.6285708 0.6535113 3.8783462 0.21687196 -0.30519664 -18.546053 -7.0508823 0.35607368 0.43397415 -6.454589 13.782394 -1.1434665 -12.830575 9.979303 6.1495376 13.0921135 12.661521 -1.2291465 -7.965397 -2.7599566 14.2772665 -15.763034 -1.7653369 -21.850193 -1.1087544 -9.844374 -16.10281 5.7448807 -13.892264 -0.17999516 -3.3059006 -4.831109 7.4660006 10.869199 3.9857752 -7.402926 2.342302 24.722706 27.234737 -3.284757 6.27435 10.71088 6.6329317 -5.477077 -23.530502 -25.02157 -16.373524 15.941498 12.778443 -6.280382 13.51002 -4.4996853 18.035292 2.898941 4.5088315 6.9895215 19.922514 -7.423565 9.508177 -12.327064 10.40628 2.2510645 4.843194 16.240873	7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by 4-octylphenyl groups. It derives from a hydride of a fluoranthene.
54691350	-2.1763508 5.653418 -3.3779378 -6.056933 -2.821361 -10.993145 -5.396656 3.7017908 2.7810166 3.7107747 10.730761 -10.097254 -0.84621304 16.452492 9.887897 -4.2363176 12.628464 -3.0917969 -23.882254 6.2714734 -4.1647873 -14.653158 -2.935885 -8.494741 -2.2781947 -1.6070564 1.5762402 17.221798 -3.3516598 -7.9891443 0.76947004 -2.860702 5.896762 8.018036 8.771298 7.27121 0.2227481 7.1402793 1.0225028 -2.3469718 -2.2671351 4.7177753 0.4030212 -12.939329 -0.40820226 -3.8839142 8.145045 -3.1196015 2.6493416 14.762379 10.435943 -3.4735959 9.682515 8.448058 4.8376784 3.0581703 -7.968592 -2.7051537 -5.99896 -3.6500843 2.6960287 -5.521024 -0.8942828 8.085001 -6.1398726 0.5318596 4.5780625 4.3002486 0.1717845 1.7643529 2.3711467 0.14912497 -9.062192 1.9818041 -2.2724302 -4.44353 -12.18858 13.658993 10.430731 10.258398 -4.541384 -7.3098655 -2.2210917 3.9847698 2.1940646 -3.0012472 0.6163902 -4.6739445 13.304016 -4.116618 -3.198969 -5.2845736 0.7795861 2.0975103 2.157669 2.7004528 6.464263 3.004037 -5.36028 -3.1544795 2.7600298 -11.343592 -13.189113 -4.10662 8.04782 4.4730287 -0.115158066 -7.718251 3.69459 1.1829431 -8.163111 0.61000973 -5.703424 -2.4270742 11.528622 -9.351308 1.6182836 1.8553723 6.3768773 13.517374 8.033056 0.599877 -4.1754866 -2.5462604 11.86863 -17.851479 13.64253 8.13711 -8.42431 9.150267 5.879307 3.4285736 -16.263288 9.887401 19.047441 6.28418 -2.4395556 -3.950049 13.677687 17.672684 -7.6314116 -4.987941 -4.190421 7.6241145 16.698069 -16.070757 -5.8193707 6.4105773 -14.98705 -0.26717484 8.514059 -2.5212152 -21.716528 6.421136 -0.90418136 1.2745702 11.811627 6.2293644 9.448006 -13.08951 -11.982458 1.6392531 -4.9756713 -8.520755 9.903721 -4.132134 19.556957 11.720279 -10.953467 -5.4654183 4.1711197 9.569823 8.612705 -0.4231459 -1.3500018 -2.9724495 9.741937 8.700033 -6.863572 -0.1347264 3.419854 -2.040071 -13.069877 -2.3382962 5.4990664 -1.5291256 -10.404234 4.1618786 0.87338537 1.922793 9.428069 2.0569022 2.207771 0.6450678 -3.2716434 -0.69295913 7.3775425 -2.5805008 0.1528071 -0.5339993 1.100908 -9.226565 4.5247755 10.2987385 -1.7357631 0.53961617 2.158322 -2.3719573 7.9549537 5.375574 -4.13916 7.571951 -2.0510116 -5.286768 4.3221073 2.8213198 -1.5510097 5.606212 2.1225019 -4.1946144 2.8958716 -6.992696 -9.942507 2.2977493 -9.835551 -2.1248505 6.3713746 -1.4265897 4.2863603 -2.7253885 5.0958233 11.56048 1.6645811 -4.3444567 -3.5830195 0.32743162 1.5736008 -0.702182 -5.650173 -7.4597235 1.378661 -3.6760082 -7.0380445 -1.439966 1.9992137 -1.2562841 5.09176 -0.070422605 -6.266884 1.6889553 2.52118 7.3146453 2.867387 0.93867904 -3.8031206 1.6296954 5.3494205 -9.812333 1.1573313 -6.7291636 -4.1556396 -8.06168 -5.982146 5.741716 -7.901741 1.1672082 0.4945821 4.402589 3.8713613 3.3358173 4.7331395 -5.189048 2.0001833 14.660617 14.842071 -1.0318906 3.7830288 7.6085625 4.118139 1.4276502 -15.826315 -5.513863 -7.702494 8.92345 9.305588 -8.427924 0.44537085 -0.3617172 13.613035 2.7890184 6.6098375 -0.8787226 17.717014 -3.3797908 0.64967436 -13.610466 2.5193107 -1.3990545 4.303274 7.092096	Descarbamoylnovobiocin is a hydroxycoumarin that is novobiocin lacking the carbamoyl group from position 3 on the hexose ring. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin, a hexoside and a monosaccharide derivative. It is a conjugate acid of a descarbamoylnovobiocin(1-).
122391287	4.5225153 5.383796 1.9324024 -6.538425 -0.6718036 -6.9555674 -3.2522533 4.197974 -6.308742 5.2487264 7.8428173 -7.264075 2.8968823 1.0103612 0.15793163 -5.2367215 1.6481123 4.268075 -9.72025 2.2919197 -5.30062 -4.3250294 -1.8790957 -10.502659 -3.8457491 6.5475626 3.6328952 10.848488 -5.5413084 -6.0059195 -2.0209355 -5.0686603 -1.852238 5.792751 9.037169 5.961124 -2.1487193 8.987903 -1.0317442 6.6732473 -0.8122883 -7.2666855 0.3271416 -0.9520076 -8.03716 1.9364797 -1.7439629 1.284471 -1.9938893 2.7626579 6.438881 3.7574775 4.903701 5.410366 2.7413816 -4.5704026 0.099759 -0.65848166 1.1778721 -3.537091 -0.053367317 -8.05431 -0.71770567 9.230617 3.9261527 -0.297534 0.99791425 -0.5296831 4.7703853 -6.0609794 3.7467482 -0.4569146 -5.9092684 2.9127944 -2.5616908 0.752722 -4.3179865 5.7715864 1.1562755 2.9527543 -4.979255 -2.1111803 0.36808455 7.4493566 1.6875517 -1.2450672 -0.74863577 1.973398 8.298534 -4.14255 2.5363038 4.7891674 5.3245726 -1.2774011 -1.1726395 0.40620378 0.27893773 -0.28339678 2.2042155 3.8330305 4.343955 2.1456141 -5.116775 -2.126216 -6.766435 5.505104 -0.95442593 0.19518957 3.8558595 7.6313763 -5.7488303 2.0020077 -9.158221 -2.6839156 0.08097628 0.43425107 -3.1146436 3.5096848 5.293752 8.571735 12.014748 1.0756564 -1.564878 0.28663135 4.674636 -14.673178 7.083957 9.689255 -1.8480757 5.7829385 9.219421 -5.891209 -3.6318743 2.5924523 6.0297303 -4.0330863 2.673156 1.7879833 12.056434 1.1617866 -4.655186 1.1462699 2.738124 5.613179 8.8959875 -12.643306 -3.9606235 7.5744214 -5.4728312 0.05165393 0.25206897 -0.59507716 -7.454874 2.0509763 -1.908067 1.5056527 2.2974184 8.620394 12.2923765 -0.49371055 -10.046426 5.0962315 -2.1235893 -6.3051834 6.542383 -0.5979338 4.032004 8.633601 -4.1191235 5.5640864 1.4920678 8.734381 -2.0831282 2.442122 -2.4988737 0.95167065 12.314003 4.4263067 -7.486165 -8.842708 3.2537951 1.6809182 -6.28909 0.1293393 5.7156773 3.81976 -4.6361017 -0.24083364 4.1754518 7.428534 3.8181934 11.757247 -0.31722954 -2.3891597 0.026744336 4.3228273 4.5464535 4.492079 5.429315 0.68674356 -3.3514504 0.6753202 2.9053288 2.1869643 2.7987742 -5.3377275 1.0991759 -2.3456125 2.626237 -0.63717914 -3.1744955 0.7928721 4.197401 -8.255987 2.4742537 -2.9441342 -3.5916214 -4.460011 6.375582 -2.6919582 -2.2110188 6.2731295 -4.230345 4.4286814 -14.373783 1.9057938 -5.26983 0.85433155 -4.918427 5.7142534 2.3886495 2.098602 -2.381756 -4.397587 2.7436385 -1.2320071 8.585283 -3.0123525 -5.0935564 -3.9022477 -1.3531885 -1.9776728 1.4194607 -3.62556 1.8247528 3.965648 -0.28923753 -1.1545587 -3.8651297 6.445312 6.821427 1.0590456 -1.1573402 2.193838 1.9517871 -3.2966363 7.4927573 -3.2305298 -6.7172313 -4.054305 3.628755 -5.9675097 -1.168117 -3.1077805 3.9426236 2.4796689 4.7341604 -3.7766955 7.269831 -3.0265534 -5.076529 -2.3347974 2.682865 3.282561 0.6205125 9.426751 -0.5897461 -0.06292817 4.601835 -4.504564 -6.3612227 2.5274172 -4.0251966 -1.0213546 7.844626 4.281158 0.953272 -1.6994411 6.7530036 4.722364 7.616766 3.1392891 4.674215 -1.0651455 1.4904515 -4.083666 2.3495502 1.4283662 4.885931 3.4768393	13(R)-HPODE(1-) is a 13-HPODE(1-) that is the conjugate base of 13(R)-HPODE, obtained by deprotonation of the carboxylic acid function. Major microspecies at pH 7.3. It is a conjugate base of a (13R)-HPODE. It is an enantiomer of a 13(S)-HPODE(1-).
44561	1.3702089 1.527541 1.8244301 -0.9106081 -2.8063796 -2.8427296 1.3349491 2.0840616 0.24787119 1.780954 4.0011153 -0.72474754 -0.55154383 -0.44292006 -0.055659357 -2.9884465 -1.2341866 0.09841266 -3.1965218 1.6911173 -4.2092295 -3.140679 -2.4539528 -0.5828074 -2.5358272 0.36562803 -0.49295792 0.45257938 -0.84688836 -2.8078687 -2.2593234 -2.4936268 1.1518652 1.4843295 2.7133799 1.305276 0.85336614 0.6975014 0.18207137 3.2778091 -2.8214834 -0.67607343 -0.6729837 -0.5478538 -0.9562246 3.0981708 2.2635245 -0.7514161 -2.9070175 -1.9495482 5.757013 -1.2095256 2.3090513 2.169867 3.0560098 0.31572795 0.36208785 -1.2587954 -2.2797859 -0.21540031 1.9130713 -0.33254606 0.08861415 -0.7330489 -0.39416623 1.8329893 1.9184358 0.12481332 0.88590205 -1.6255991 1.5033407 1.2307332 -4.459033 -0.86722213 -1.8648498 -0.7975999 -2.611754 -1.0957729 0.4362673 0.12398084 -0.77105826 -3.6580637 -2.1424778 -0.9052122 -0.32702708 -1.3507165 0.47730213 3.2537014 0.38342756 1.691703 -0.17702265 -0.82440823 -1.166895 -0.29465532 -2.330637 2.309009 4.378796 -0.93521893 0.4253036 -0.62982935 2.6173627 -0.25995222 -1.7519735 -1.5404553 -2.4231572 -2.1005068 -0.8993295 -0.18238252 1.8515524 2.0702748 -3.20743 -0.5535031 0.3925266 0.26724344 2.5167894 2.3559904 -0.22732227 -3.3965974 0.92149854 0.15170856 3.911768 -2.5789897 -4.0661016 -0.400059 -0.4303164 -1.8557189 2.9402351 3.2320843 0.43533114 0.9123174 0.72511446 0.24531367 -2.2115464 0.20502627 2.094061 0.5736293 3.7547972 -1.5321686 3.0052054 -0.052103635 0.48982704 0.032235127 -0.08401736 2.0478199 4.0416703 -1.6676055 -0.37423554 3.3822453 1.3708024 -0.5043164 1.4547006 0.397078 -3.9979703 -2.382285 0.969666 0.7654661 3.1505945 0.4686641 0.27803352 0.7098104 -0.99853814 1.828142 -1.9223193 -0.60803294 0.97444737 -4.3888564 3.1609108 1.3242654 -3.3311453 1.0431672 1.7575712 1.3545443 0.44938654 -0.57077485 1.0166354 -0.8397241 2.8784485 1.9055264 3.6902945 -1.3211987 0.052884 0.30201116 -2.3822954 -0.30657047 -1.8469503 -0.72515905 -1.4064604 0.99956566 1.8135041 0.07143938 1.7900174 4.339975 1.2644058 0.4604616 -3.4506476 0.6810704 2.9755642 -0.44765955 -1.6912493 -0.9398743 -3.5161517 -1.2565889 2.628313 4.6131277 -0.09665316 0.34478894 1.1978362 0.93087965 3.1991653 3.2172816 -1.5883588 0.46148098 -0.7395903 0.78764117 1.6743419 -1.5859224 -1.0925611 1.0519181 2.503754 2.1867368 0.32539174 -2.2334774 -1.624416 2.400689 -1.9710743 -2.8500078 0.9520526 -1.044778 -0.58648795 -0.77258474 0.01668074 2.6692817 -0.8258586 2.1675932 0.8106834 -1.4804925 1.57961 -1.7165506 0.06030011 -0.43840554 3.0597448 -1.6424352 -2.5941422 -1.4736173 2.830616 -0.25455666 0.56375295 2.3283446 -0.7420215 -0.24482435 1.6130466 0.8375899 1.2852948 1.3611339 -0.35960495 0.7234264 -0.19178917 -2.0338411 1.4441059 0.16656905 1.3332411 0.016677089 1.8037493 0.17985849 0.27527523 -0.62775177 -0.31882104 0.29990914 2.3741057 -0.5903417 1.3670629 1.7753701 4.133289 2.2884688 2.9758003 0.932704 3.379866 -1.355303 -1.2697041 0.91855425 1.5413871 -2.7195506 -2.8912 -1.0921386 3.3386667 -1.9591821 -0.009469643 -1.067647 -0.40947068 0.85159534 5.6757073 -0.043142214 2.0469775 -2.8714633 0.022556424 -1.4156781 -2.3187518 1.8867067 4.1965375 -0.3882335	Trisodium phosphonoformate is the trisodium salt of phosphonoformic acid. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug. It is an organic sodium salt and a one-carbon compound. It contains a phosphonatoformate.
28647	-1.1982994 7.372911 -4.5454707 -1.1767273 3.0201907 -5.595148 -11.337121 3.205179 -3.9823074 1.3392003 4.4094167 -6.2321787 -1.1274862 7.4557943 -0.35213554 -0.7699159 3.3496938 3.1829581 -9.369136 4.6242647 -5.5862827 -0.91812843 -1.75793 -6.483321 0.4355947 -0.19183213 -2.3126335 5.665572 -1.2250818 -4.860403 -1.6202064 -0.21492743 3.6315541 4.15858 -0.71678615 4.495401 3.0115197 1.6226277 -0.7053157 -1.405729 -2.248019 -0.2600749 3.5349512 -4.1509256 -3.330965 -2.6282544 6.686671 -5.023498 0.177795 0.14349085 4.8085446 0.8281916 4.34256 3.044932 -5.1658554 0.2815286 -1.9335526 -6.4629903 -5.239623 -1.9803908 -0.89460045 1.894712 -0.14883977 2.1286476 -1.677935 1.7678767 0.08099307 2.1287332 -3.5695229 5.7488203 1.7045107 2.6810913 0.058086038 -1.2665918 -1.5452057 -3.4119656 -1.1061695 7.8928156 11.380936 8.75359 3.1352406 -3.7588282 1.4497463 2.8467364 -1.3560929 -2.034131 2.4959908 -0.50086427 11.778351 -4.2457542 -2.713191 -6.3675566 -1.296784 0.12311731 -1.7042547 3.4663548 -2.6018398 -1.3239475 -5.5608425 3.6571069 -2.1441195 -4.2227116 -5.77811 -1.560391 3.2494907 2.3805108 1.1294057 -2.09751 -0.5260796 4.4144545 -2.9832385 -4.2672176 -3.8404784 -4.1312947 6.73621 -5.162016 1.5510485 2.033782 0.81217563 6.2092767 2.4910836 -3.2303846 -7.6733007 -0.5148837 6.916484 -5.5646453 7.9591312 6.1403294 1.4622674 3.7067542 7.168519 -2.1862683 -9.311151 3.933659 10.531711 4.637229 -0.5908955 -3.001707 2.4965076 6.581345 -2.051656 0.49136013 1.3815535 4.1574116 8.445575 -7.579161 -5.956781 5.740221 -7.184368 1.3110315 9.516564 -5.3474803 -9.012325 1.548606 -2.0107498 -1.7434533 6.7388506 0.9829629 -0.51314855 -6.4399786 -0.050423257 -1.4882545 -9.116366 -2.2145457 3.6788561 -5.125701 12.628223 2.467585 -2.3296654 -2.5518672 -1.2601264 -3.5585008 9.128143 -2.7864769 5.7961454 -5.330036 4.2739935 -0.40488067 -6.1849504 2.2649019 8.041924 0.7613977 -5.3617744 -4.540669 6.3025737 0.85684747 -7.018712 5.1382065 -1.54546 0.11983482 10.789569 -0.7667148 -0.44239372 -3.2167087 -6.294025 -2.4728785 2.1097984 -1.9446805 -0.93577594 0.04461832 3.96501 -10.551466 1.4927024 1.5629802 1.4076408 3.641056 -0.9124709 -4.4127297 5.4948254 1.2230465 -2.202238 9.688316 4.919072 3.6360188 7.437852 1.365467 -2.5788295 0.08170082 -5.3501134 -1.9085371 5.288441 -11.498547 -6.1886435 -3.5013433 -8.504974 -1.2348707 6.1739845 -6.3825693 3.63007 -4.4675064 2.732454 9.635411 4.2701416 -2.2743397 -1.6069012 2.1528387 -0.2644404 2.817632 2.0101278 -0.26166373 0.1390943 -9.126927 -6.8627973 4.473993 -0.67207545 -4.4487286 7.969006 2.4847033 -5.6714263 1.6235958 5.458242 6.888358 6.1513085 -2.6138132 -5.575821 -2.250928 5.0824294 -5.91941 1.3649367 -8.253182 -0.042721674 -2.6014926 -6.3259935 4.791842 -6.885693 -3.0610447 -0.89783436 0.30510116 1.7829367 4.069857 2.2214386 -1.1878257 1.4712675 9.204009 12.643488 -3.6833913 2.314608 3.0629423 -2.9235187 -2.1330142 -8.846395 -8.444208 -4.5410333 5.509218 3.8019762 -2.942234 2.6578643 -1.4228485 3.8961475 -0.50045854 1.7023332 2.2596805 8.238495 -4.481019 4.893502 -5.57217 3.0875144 3.0884757 1.0018733 4.59439	Didesethylflurazepam is a primary amino compound resulting from the dealkylation of both ethyl groups of the anti-insomnia drug flurazepam. It is the major metabolite of flurazepam. It has a role as a GABAA receptor agonist, an anticonvulsant, an anxiolytic drug, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone, a member of monofluorobenzenes, an organochlorine compound and a primary amino compound.
70678926	-1.6824621 3.9312184 1.3061559 -4.7960854 -5.6051035 -10.3296 0.44107145 -0.59434927 2.4160666 3.0420885 4.1418257 -2.2375515 -2.7612486 -1.2651987 0.09222284 -0.8830311 2.630513 -4.2604427 -9.8273535 5.381711 -4.7400684 -12.1309 -7.0639696 -2.845306 -3.7558374 1.0150573 4.961958 5.430108 -0.03767266 -5.7532725 2.2005699 -5.7768745 0.34450197 6.2264752 7.092342 3.7396789 -2.1100035 4.656551 0.041333064 3.8918238 -4.129504 4.503362 1.9660058 -0.8469872 -3.0204928 -0.029572504 0.101934716 3.60769 -3.9511533 8.09865 6.903022 -1.5421506 4.1185546 3.7816007 6.2815914 2.6958563 1.2888052 7.704021 -1.2983693 -2.061895 5.103992 -4.3241353 3.3526673 6.3510113 -6.17165 0.9931935 6.9249954 2.7036388 0.51957524 -2.6267536 0.48193064 3.8147953 -10.295597 -1.4724658 -0.97450113 -1.9747657 -7.947021 3.0198474 2.041225 4.0360537 -8.458672 -5.0346212 -3.2591782 4.670449 5.342917 -5.691825 2.4257593 1.2836585 6.290778 0.5365456 -0.5115849 0.06477953 -1.4665033 5.500575 -3.0940003 4.1157966 4.5135236 0.4186858 -3.7114356 -2.2598262 6.074302 -2.4875433 -6.6761026 -3.1279233 3.80204 -1.2427694 -5.7468767 -0.5585867 -0.9091007 5.945897 -4.6908226 -1.3322443 -1.7425575 0.8161152 8.642746 -4.2554502 -0.9212734 4.8361855 4.5714436 4.8827367 1.0743136 1.2486224 -4.0699434 -1.3993037 5.421844 -8.161148 8.962511 8.654041 -4.890084 4.742879 2.0372972 5.3344193 -12.66135 8.978048 10.26746 -0.874045 0.20183626 -0.9401519 14.587441 6.096594 -1.1291374 -2.8908901 -1.2833657 5.5708575 8.261004 -10.643955 -3.4517155 7.591423 -3.969118 -1.6911836 -1.5037019 2.8992877 -7.6778975 3.8109515 3.771515 -0.041090127 8.986329 4.860935 8.469442 -4.06117 -10.443458 -1.0263454 -5.193279 -3.062471 0.5478078 -3.9591932 12.129397 4.8839645 -8.871675 -0.3290168 1.7321109 6.58773 4.4990764 0.22757158 -2.8973513 -1.3210064 10.971961 11.943066 -3.6798675 -5.0431557 -1.8760188 -1.0968037 -6.8698864 4.9419823 1.662251 0.74880886 -2.7254243 0.72939044 3.14473 2.4144552 6.2544546 4.695248 3.2381837 -1.6001213 1.1427028 2.4982452 6.5342555 2.178164 2.721081 0.42670456 -1.7763083 0.7071358 2.6310194 8.014439 0.9995419 -0.6431492 5.4458375 0.4119591 2.6389034 3.8319967 3.576504 -2.091511 -2.847425 -1.1468778 1.9008875 4.3919497 -3.6411877 -1.7347835 2.90914 1.8813281 1.2578429 2.2288783 -4.101352 5.496939 -6.0185633 -1.8341421 -2.9319353 5.560778 -3.2277818 5.675778 -0.37618333 1.8374459 -2.9094803 -0.66017187 3.149832 0.1952334 2.0910027 -0.34406483 -6.6265836 -5.3050222 1.6410499 2.694327 -1.7244391 -2.0505452 3.941689 -2.5946379 -0.92190695 -0.6635727 -4.5172553 -1.3515763 5.78734 1.6422784 -1.8754649 5.0510597 -0.078327194 2.1096315 2.965106 -3.2062354 0.727417 1.550124 -2.058013 -4.250902 -0.45140022 -0.045340497 0.21286428 -0.46309638 3.2633932 3.4838514 7.6327524 -4.369076 1.1962056 -0.15897267 -0.0059705693 4.096018 7.0184717 3.5166812 -0.36207044 -0.709301 -0.057006925 2.6276915 -4.161861 2.1182437 2.2083616 2.6845527 5.244775 -4.639261 -4.392926 1.1504833 5.7271633 1.1699537 9.774605 -6.3647547 10.880522 -4.759149 -3.1568415 -12.765641 -2.3876896 -1.9032351 6.5565176 3.584533	N,N-diacetyllegionaminate is a carbohydrate acid derivative anion that is the conjugate base of N,N-diacetyllegionaminic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N,N-diacetyllegionaminic acid.
51041097	3.8066494 4.799336 0.39638928 -3.2938867 -6.9151125 -9.120984 -3.5246587 -3.1048808 7.5871687 10.345429 7.043233 -7.7883506 -6.3540807 15.279068 5.1064477 2.9576542 17.029493 -5.0758185 -16.083958 8.35306 -5.850103 -20.142504 -11.307563 0.41097295 -10.329569 4.9561934 -0.2569874 16.325384 0.2824729 -9.279654 3.6351004 0.3343836 -1.8122625 7.669328 16.709097 -0.62682354 -3.0320842 9.339903 -7.0693445 0.77397823 -10.98911 6.560677 16.780449 -5.004163 -2.3155062 -2.541108 0.16683403 1.0286727 -3.7240684 9.69307 8.647451 -8.745737 7.0072336 -0.717287 5.7628355 12.143378 -3.0629766 13.874465 -1.9345514 -0.118052796 9.952647 -9.577419 -3.2551444 18.403603 -6.5259104 -4.7148657 3.606881 6.886646 2.067984 -7.935519 -7.216196 2.1293344 -13.206153 -1.5688946 6.2548656 -6.9419007 -3.3229165 15.065742 4.327033 7.3779187 -6.269075 -3.1173174 -1.1262058 8.982552 4.401866 -7.0595393 6.256716 -5.5371737 13.888267 -3.1644273 5.002927 -1.1857138 -4.7263336 3.553124 -2.1459763 6.575567 1.2266793 6.220257 -7.5548525 -5.534426 5.3652034 -11.7663145 -9.856614 2.0324156 8.94269 7.8705072 -7.7026715 -10.574906 -4.768329 11.096953 -10.451063 7.403037 4.692497 -2.8826072 14.209997 -10.144981 0.5988816 0.19864836 9.169327 10.861845 4.668709 5.9311166 -7.8274765 -4.22412 12.405712 -16.915178 13.339748 5.2017965 -7.5942273 10.587383 0.82933915 4.0723495 -16.050425 5.980235 17.817844 7.48276 5.3663225 1.6889783 17.709799 12.191001 -9.039643 1.4547765 1.6218675 4.408175 6.152443 -11.218253 -11.160418 8.7746 -7.293278 0.41827643 -4.2690706 -0.7281347 -11.614598 4.819067 6.2976003 0.07284428 11.6721115 7.1181626 13.412991 -6.8841543 -9.025292 2.840541 -7.154455 -2.9162796 -12.5303545 0.32280153 18.208593 4.953428 -11.344625 -3.9216921 5.9907103 11.102213 2.4865355 1.5553224 -4.995129 -4.005032 2.7642503 10.785952 -4.1991324 2.2897356 -8.290537 4.026124 -12.749357 -0.19897239 6.7963057 -2.5090976 -7.161015 1.6205828 2.7561922 0.70258516 12.192562 7.552543 5.5770535 -5.796075 7.106772 2.1478953 10.25113 -1.2663491 3.3397584 4.066238 3.5300806 3.4824803 7.3914967 13.485649 5.0118685 4.2497416 7.598317 -1.0885042 4.5406814 8.438017 2.4719448 -1.2867712 -8.791451 -9.336866 2.5577352 3.3174942 -0.32403713 -2.8032286 3.1011255 1.20575 4.1375146 -6.4832087 -6.344442 3.1636128 -2.1299324 -13.223823 -6.8007555 5.729865 3.0647228 7.143462 0.5662445 2.2865965 4.589321 -3.963868 0.40385294 2.7773268 5.881248 0.027268365 -7.8846216 -13.4900055 -7.1435595 0.8871687 -7.718974 3.8419251 -3.5894978 -3.2012246 -1.8243359 6.0844526 -4.672456 -9.442214 3.716851 1.8425959 -6.745021 4.803844 3.6014376 10.668966 5.965189 -7.9535403 1.427079 2.9145372 -13.478414 0.7199501 -6.635929 -0.44932696 -4.4448853 -5.948502 5.5725 -1.7248021 7.359767 -4.6941156 1.0111496 -0.87441814 -4.5007734 11.191334 9.799616 2.568142 -3.7771664 1.2507005 -2.631451 -4.298487 -12.203684 -4.2133174 0.43550295 1.3807118 0.6621841 -9.807272 -13.925654 -1.118389 13.2617655 6.209103 5.701118 -6.8120174 20.222038 4.416903 -6.955935 -19.670044 1.5644932 -6.484565 5.390466 9.178184	11alpha-hydroxyasiatic acid is a pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of asiatic acid. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from an asiatic acid. It derives from a hydride of an ursane.
3593277	1.0772927 1.4132763 0.84573436 -1.5874587 -1.9168597 -2.2095473 0.3020775 1.1787682 -1.7259495 1.8303273 1.7725757 -1.7928828 0.46198297 -1.7692053 -0.96719044 -1.7639123 -0.0061094835 -0.024025813 -1.4859757 0.95981854 -1.5728782 -3.00693 -0.87414604 -2.0540612 -0.9787483 0.59226394 1.4174793 1.6402798 -0.93787366 -2.8102257 -1.3878969 -2.475189 -0.36240917 1.6068939 1.0052197 1.7419047 -0.18059108 2.020877 0.6368066 3.9761982 -1.5548049 0.66394174 0.7011528 -0.27680406 -1.4183266 1.1512411 0.049443826 0.07876314 -1.3723258 0.6758449 3.115045 0.43328 0.8184213 1.9345357 1.6264117 0.30129188 0.8741781 -1.1303582 -0.33782047 -0.23946366 0.9207978 -1.4220784 0.24656412 1.1618158 -1.0153059 1.5213431 1.382272 -0.09239878 1.0149082 -0.0291574 0.99979293 1.1834608 -2.6147943 -0.63147634 -0.9204423 -1.2088416 -1.688268 -0.4645784 -0.058575436 0.5061514 -1.5972457 -2.4024394 -0.6604477 0.9979743 1.5626961 -1.0424979 -0.3769319 1.3001267 0.57080925 0.37394372 0.04322251 1.4416759 -0.10266703 1.8746637 -0.9333867 1.2401569 1.5368357 -0.8382165 -0.9232942 -1.0552299 1.1497571 -0.85502696 -1.2911706 -1.2864064 -1.7647877 -0.7249929 -0.90154177 -1.2132655 -0.09307106 2.362907 -0.37319487 -0.7248093 -2.338583 0.1986589 1.1713952 0.5628072 1.4194506 1.2488297 0.6991453 0.87381727 1.03953 -1.0512474 -0.8353624 -0.9039247 0.045327574 -1.3753158 2.3597548 2.6262598 0.6470074 1.0955719 2.2893534 0.014741652 -3.0706227 1.9965981 1.2347349 0.9542986 0.664482 0.16997431 3.9572003 0.5127162 -0.0064329654 -0.09331252 -1.371713 1.7179148 2.732308 -3.3623981 -0.3015568 1.5837892 0.82158506 0.8354456 -0.55565137 0.23760709 -2.122251 -0.88688165 0.7279911 0.2790366 2.7389479 0.87164056 2.0039778 -0.46287733 -3.5045834 0.8070216 -0.65790635 -1.8976235 0.2886869 -2.5149488 2.8180325 1.7042264 -3.0528822 0.8679651 0.55491614 1.9613721 1.1951059 0.90505475 0.11191319 -0.257853 2.4022565 2.9288864 -0.029534193 -2.5950208 1.7951322 -0.1448339 -2.0525045 0.9095995 0.36000282 -0.47485512 -2.514985 1.2584558 0.21204409 0.6211797 1.8336201 2.4672632 1.2514536 -0.27978852 -1.4033071 0.28681368 2.0792043 0.99258953 -0.01558785 -0.4332559 -2.8489633 -0.887931 0.24133763 2.2877674 -0.78336436 -0.7170977 1.8516139 0.6562296 1.5799578 2.0384276 -0.09856497 -0.11189543 1.010123 -0.47644418 2.3716645 -0.4300465 -2.472285 -1.709629 1.3263932 0.37680602 0.28644875 1.9572868 -2.233182 1.3761138 -3.3185432 0.6838789 0.104947194 1.2034665 -1.4470123 0.23106669 1.0320809 1.3744367 -1.6602979 -1.3494643 0.8863807 0.30623806 1.6351866 -1.3709421 -1.081355 -0.70061904 1.3167136 0.58979493 -0.37402737 -0.049585395 0.6659183 -2.2514412 0.33630314 0.9571159 -1.4040184 -0.05943638 2.215336 1.0913997 -0.83177936 0.39107245 -0.5011305 0.006640125 1.3957206 -0.55689955 0.51529634 -1.4844801 0.55424523 -2.1326008 -0.49049917 -1.2698123 -0.40852267 0.8158718 0.29505923 0.05775523 1.5646 -1.2712263 -0.5821953 0.51722956 1.9457673 2.2363572 1.0616827 -0.5939166 0.090698436 -0.98102593 -0.80667186 -0.3259025 -1.332123 0.70447594 -0.06446755 -0.6529457 0.94408995 -0.1467069 1.047929 -0.10930815 0.16535923 0.11321944 3.79043 0.088461444 1.2973552 -1.1499205 0.077068105 -2.2036486 0.084273174 -0.042409375 1.9222867 1.5563401	2-oxobutanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxobutanoic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion and a short-chain fatty acid anion. It derives from a butyrate. It is a conjugate base of a 2-oxobutanoic acid.
91528	-2.2051396 2.5895255 0.1485496 -2.921518 0.045455657 -4.509073 -2.5482836 1.0438099 -1.6314404 1.0910686 4.4961567 -4.46301 0.22707134 4.1310725 3.188051 1.2349589 1.4040407 -0.11663492 -6.97141 2.8057628 -2.8801296 -3.837376 0.016372144 -3.8210618 0.6039909 0.11249557 0.34286717 4.1802387 -1.3938909 -1.8358748 0.2237173 -2.1387167 0.85590994 2.1441817 1.2349426 3.0174668 -0.24597028 2.1703653 -0.6535487 -0.37769556 -2.1079342 -0.15671909 0.18701576 -2.6880105 -0.114700735 -0.6930392 3.88715 -0.3974292 0.20556916 5.903262 3.229779 1.0284027 1.4850569 0.6338413 -0.7490235 0.7794875 -2.289489 -0.019832937 -0.9362069 -1.1403772 -1.9987539 -2.2917266 1.006583 1.8865509 -0.256087 -0.84592736 1.1772376 -0.026042243 -1.4688966 2.2654538 1.6121833 1.549016 -0.29880998 0.9986186 -2.049485 -1.9029549 -2.9047892 4.747008 3.3422716 3.485409 -0.12959978 -2.0815678 0.22587161 -0.36894768 0.7959821 -1.6593262 1.5817484 -0.3204431 6.4422045 -0.86332023 -0.5034313 -4.0318484 -0.5080252 0.7580814 1.4132864 2.0741775 0.25638267 0.8358402 -3.8148198 0.29103184 1.6439291 -2.6908464 -4.6931357 -2.4790006 2.6900642 0.19088954 -2.0008817 0.30367562 1.0687411 -0.97160006 -2.6114757 -2.7931337 -1.7940897 -0.6260028 4.2559605 -2.6084049 0.07177317 -0.06957159 0.4785668 3.2803144 1.4236448 0.96697265 -4.546068 -1.1238532 3.3752768 -3.1150162 2.0319014 3.998863 -2.423136 0.71954083 1.4691116 1.026008 -4.548215 -0.24208936 4.7869215 2.1925526 -2.015015 -2.1409142 4.1572213 1.9208435 -3.3211505 -0.42332843 -0.028023167 2.6476486 6.4203415 -5.128812 -0.97956264 1.2912284 -3.8226576 1.634279 4.1902475 -1.6476233 -7.676527 2.0164356 -1.1499668 1.8636227 3.9612725 1.9014002 0.49326634 -3.6780784 -1.1466823 -0.21196133 -0.65415967 -2.4975843 3.5767672 -0.83198637 6.8296857 1.528511 -0.68802446 -1.3822842 -0.4638099 1.4378884 3.1582758 -1.4398003 -0.061381985 -0.45998907 3.7630632 1.3996899 -3.3288083 -0.073678896 1.6363006 -1.857737 -5.2561264 -0.5865252 2.3147483 -0.5096272 -1.9676919 1.2582663 0.11066455 1.421474 3.1109192 1.166502 0.058098536 -0.34520683 -3.2870336 0.7820137 2.952229 -0.18823142 -0.43672448 -0.9567482 0.7867346 -3.829495 2.6009967 2.262495 0.64605016 -1.3937502 -1.1320081 -1.1735759 2.5585134 1.3591754 0.47170654 2.6721263 -0.4464799 -0.3280996 0.6450368 0.724727 -2.0831864 2.609763 1.0105501 -2.7780464 1.305969 -2.778433 -1.8743494 0.71493256 -4.960212 -0.8884822 2.1545644 0.37552485 -0.33091587 -1.0744472 2.4484177 4.308387 0.7723372 -1.2925783 -1.2270021 -0.65842754 -0.5858104 1.0394104 -1.273207 -1.9910033 0.18967104 -2.3128333 -0.9887278 -0.7412246 2.8999364 -0.4246701 -0.6987381 -0.48354423 -1.4868205 2.0424256 1.6250892 4.0468745 0.9276651 1.2721534 -1.5107689 -1.4474049 1.3945221 -3.7243383 -0.010537453 -1.0630699 -0.31792405 -2.845091 -1.6161649 1.2785648 -2.5712595 0.27257586 1.2992363 0.59011185 2.0102816 1.0718488 1.7409573 -1.0841784 -1.9009687 3.8153706 5.7306237 0.32916686 1.5181111 1.1672108 1.4672824 -0.0029336065 -4.1695085 -3.1722033 -2.144913 2.6233485 4.6310225 -3.010455 0.9150584 0.5429534 4.406262 0.895283 0.9465839 0.11303978 4.1550016 -2.1008825 0.44201976 -4.098333 0.7659149 -1.2644658 2.2306051 1.7832077	3,4-dihydroxyphenylethyleneglycol is a tetrol composed of ethyleneglycol having a 3,4-dihydroxyphenyl group at the 1-position. It has a role as a metabolite and a mouse metabolite. It is a member of catechols and a tetrol.
5280535	0.0075785816 3.3361812 0.07808323 -2.6418884 0.7685654 -4.8564095 -3.8684077 1.2550304 -3.3038025 2.5172477 5.5405283 -4.056345 2.1307383 4.02277 2.911178 -0.77476895 1.7765993 1.3251339 -5.222214 2.6402965 -1.604291 -1.6174725 -0.0008355668 -4.7023535 -0.2561376 -0.032580018 1.0698594 5.3268065 -1.8650138 -2.016425 -0.15017821 -1.5749708 0.87459743 1.1329032 2.4624195 2.2428854 1.6651003 1.4403733 0.24166007 -0.1627154 -0.6889545 -0.07753916 0.98702127 -2.2071147 -0.5342801 -0.588174 3.3371658 -0.67391044 -0.27511263 1.7944758 3.2165606 1.2018514 0.89940786 0.95316344 -1.5820798 -0.8376601 -3.0631523 -1.1118001 -0.4363317 -0.69570345 -1.429834 -0.3429855 -0.821784 1.285032 0.25464267 0.55254906 -0.519869 -0.7554171 -0.34676725 -1.0589579 1.3805541 0.49788648 -0.54803425 0.87389547 -1.1840639 -1.6826851 -3.4208522 4.9372067 3.2334359 2.9281807 1.4704611 -1.3725011 0.30199218 0.16564065 -0.6085036 -0.5803298 -0.3025096 -1.5788512 4.644998 -2.2897782 0.26990658 -3.3731742 1.3074999 -0.32513982 0.26230848 -0.53657097 0.09412564 0.38107872 -4.1915298 0.5086772 0.37460044 -1.763817 -3.1929495 -1.0172366 1.0937978 1.8710375 -0.2099345 -1.7224827 2.03337 0.313745 -1.5980699 -1.5690325 -2.5032394 -2.7938945 3.29802 -1.8947127 0.70114493 1.5492742 0.7577434 3.797051 2.2133403 -0.28213337 -1.276046 -0.5454378 4.7673655 -4.734465 1.9782866 4.3099556 -1.0169382 1.5815192 1.662293 -0.26562545 -3.6835554 -0.47156924 3.2974858 1.9162232 -0.6433845 -2.8811615 2.5051246 2.794272 -1.2385695 1.1900781 1.0484083 1.8429219 5.643622 -5.118667 -1.6455137 1.9908412 -3.612174 0.7268824 3.8176951 -2.3822794 -6.265521 1.428501 -0.9512642 0.75475764 0.97516596 1.082913 2.4631944 -3.599087 -1.6052595 0.43581736 -0.33136836 -1.8501998 4.213342 0.15365697 4.8802037 2.963013 -1.4788141 -1.2878056 0.032012198 1.8083612 2.6481135 -0.19401726 0.3770538 -0.6506399 3.217442 -0.45513523 -3.1761963 0.81016755 2.594386 -0.89859366 -4.468092 -1.4303501 1.7299376 -0.36063242 -2.8236659 -0.3527616 -1.2209961 0.46387747 3.7487876 0.4710484 0.3845175 -0.40110722 -1.5255367 1.2013103 3.690553 -0.39059758 0.77695006 0.28854254 1.6006007 -3.635316 1.2698269 1.1467605 1.1755004 -0.9308397 0.003378694 -2.4407637 3.6321945 0.50542545 -0.4931781 3.2743123 2.0156817 -1.337241 2.1095543 -0.025275394 -0.39816436 0.12121707 0.5793961 -2.5326235 0.9120394 -2.3878167 -4.149327 -0.523013 -3.8470454 0.78393734 1.2943338 -0.50134164 0.011962846 -0.6554319 2.2502944 4.425884 1.3663847 -1.2594008 -1.8964541 -1.0736494 -1.175315 0.06167665 -1.6415995 -1.955897 -0.76431763 -2.1405442 -0.6899891 -0.4860661 0.5784909 0.4425978 -0.48648828 0.18426253 -1.937074 2.9092183 1.344585 3.5818937 0.44989008 0.028954118 -0.836012 -1.619161 2.5666664 -2.305165 -1.8592962 -3.1916273 -0.39653596 -2.9858012 -3.2789905 0.48991176 -3.1276112 -0.102471545 1.2727654 0.27165964 1.3469629 1.2013365 0.13020825 -1.0442317 -0.5220117 3.6483622 3.176249 0.8344665 1.6013955 3.1500113 1.3878425 -0.39582413 -4.1023774 -1.725348 -2.5217576 3.1320987 2.4281352 -1.0359247 2.0871785 -0.44058454 3.2511399 2.2261164 0.17850623 0.8037922 3.1092193 -0.2245655 1.4175314 -2.1765895 1.4706564 -0.31817338 1.705827 2.1357358	Trans-p-coumaryl alcohol is 4-Hydroxycinnamyl alcohol with E-configuration of the propenyl double bond. It is one of the main monolignols. It has a role as a monolignol. It is a phenylpropanoid, a member of phenols and a 4-hydroxycinnamyl alcohol. It derives from an (E)-cinnamyl alcohol.
86289417	2.0560737 9.447214 1.7877767 -3.7525456 -7.9984446 -12.4921665 -3.2572746 0.5019405 7.466879 6.0208483 4.792105 -2.9669743 -5.821381 7.699753 0.8796006 0.558498 10.212862 -2.7328658 -19.071936 9.498674 -5.169896 -16.083279 -12.987984 -3.3279502 -8.751471 2.3403058 3.0460413 9.8368 1.5554248 -5.5861464 4.311518 -7.9183903 1.3398211 8.662969 16.154764 -0.0846935 -2.0646758 9.425669 -2.7850587 -0.14019917 -10.784487 4.5764985 6.408333 -0.36089292 -2.2519376 -2.7994833 0.28071064 3.2245739 -7.200928 12.00188 9.894633 -4.31173 8.378923 3.513709 6.1665573 6.260685 -2.1724567 11.419388 -2.3624482 -0.33986965 7.7996893 -7.274119 -1.2506785 14.6193 -4.5787544 -3.6085517 7.634322 3.7256036 3.4257894 -7.76259 -0.56935716 2.258631 -8.213292 1.7337687 3.5197353 -2.1068685 -9.492455 12.091102 3.3639 5.56143 -8.768184 -7.088973 -0.54131234 4.425102 3.9280899 -5.48862 5.4100466 1.1549817 9.958902 -2.1733449 1.0674077 -0.14451885 -2.6093342 2.5631042 -4.4174047 2.700307 6.636525 -0.6002462 -3.2204232 -4.947832 8.729548 -4.355931 -12.147376 -3.1855743 6.589431 4.593678 -2.593035 -0.5098204 0.019289732 5.318566 -5.5937467 1.9070472 3.4645867 -1.0958073 14.584196 -6.789977 -6.984956 1.818246 11.476385 6.525465 5.416325 1.9556279 -10.675466 -5.0778837 8.258627 -16.04288 9.9721 9.7765665 -9.495156 6.9419203 -1.470191 3.8990357 -16.03375 9.839538 20.771265 1.1217391 4.9848537 -0.9877468 15.110308 10.67469 -3.1050768 -1.8992368 2.5171356 6.2945647 12.873321 -9.47738 -6.7338924 13.047367 -8.370438 -0.10865611 1.2225182 5.5570426 -11.785232 3.2684462 5.2385974 3.5375745 15.278899 10.045219 12.33922 -5.4444547 -13.635229 -1.0203278 -7.438191 -2.5881357 0.054514147 -3.2103837 21.771343 5.558266 -10.532648 -1.3609413 4.304564 6.528889 6.583539 -5.0810657 -4.20934 1.5930256 12.961146 10.527222 -1.5532657 2.3528779 -6.9461565 -0.7740245 -11.478136 3.1869316 4.2500534 -0.22889444 -0.12889796 -3.1459367 5.7438707 -0.57654047 9.355276 7.108533 2.7116551 2.6252913 0.55335075 7.408291 9.061003 1.0623323 4.887985 1.5667152 -0.7601639 1.7817163 5.5972114 12.802286 5.071746 -1.8131982 3.100738 -4.839428 2.2887874 6.6234503 4.271661 -0.9967948 -6.6311007 -5.330986 0.33471438 3.698773 -0.73970467 -3.3978512 5.5104437 -1.7746729 2.0524862 -1.841793 -4.0257545 10.814434 -9.744082 -6.738678 -6.256955 3.3372936 0.4630014 3.4719489 2.4720364 1.668571 5.436616 0.85599494 1.7833363 -1.53268 8.111408 2.0532432 -11.15118 -10.5159235 -0.36441052 -4.434092 -6.164302 -0.7731509 7.9352946 -1.5584588 0.34299514 -1.2201737 -5.6066823 -3.0133636 8.102655 4.716917 -4.193293 5.87584 5.172743 5.515546 4.9652166 -11.499348 -3.8303688 1.5890083 -7.6863213 -4.2346673 2.146696 -0.4516549 -1.0346395 -4.699424 6.1687183 0.42177862 9.562114 -1.4111558 1.2655104 1.6400292 -1.1323014 4.5402374 14.570584 10.189684 2.4409454 -0.49968028 0.057527304 2.5432913 -6.256228 -2.9868355 -2.7048063 3.6522717 7.0619144 -8.334493 -11.657747 -4.1396704 10.305476 2.915089 7.638424 -8.110388 21.339195 -1.3866427 0.17448632 -16.444498 0.034235217 -6.033346 7.3098655 7.684287	Sodium[alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone] is the sodium salt of a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. It contains an alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone.
443199	2.8339393 13.227208 1.5100275 0.2691837 1.0131001 -17.559776 -1.0633702 7.1198688 7.5239096 7.805008 6.9063616 -8.066594 -3.7573264 10.7809 2.2635431 -2.8316746 7.467294 -0.92429864 -22.648096 9.517709 -8.60248 -10.273092 -9.804506 -6.2677407 -10.706188 1.8571172 -0.80898887 10.578268 -3.3761024 -7.5101156 -0.17271627 1.054471 3.0366085 8.945481 13.434165 3.0480974 2.751401 7.3118763 -0.63743 -2.9251547 -6.671365 4.2996273 -2.1159163 -5.141885 -9.867392 0.7159891 5.1588526 1.7984213 -0.9217487 7.3475113 10.854008 -1.1683978 6.8535113 3.8815877 10.143311 -0.09829947 -2.4434116 -0.63637036 -6.533187 -6.9063997 4.3977456 -7.9922795 7.0876737 9.211625 -4.0908327 -1.4459357 3.840159 1.8800505 3.8613698 -0.54256946 1.9230756 6.37956 -12.502331 6.3773584 -0.44757134 1.0764928 -10.997117 9.876257 2.3206553 3.3232665 -3.7317078 -6.53692 0.33359033 2.3013453 -0.5223337 -1.8583922 11.216567 6.199652 9.893906 -5.705875 -2.5818813 -5.2757664 4.1519766 0.8258464 -3.7608917 1.3212696 8.986851 -0.07266229 2.8494596 0.38249847 6.563994 4.3991227 -10.040437 -1.9633656 2.9288914 -1.0437391 2.1430013 2.8456068 4.574483 11.233218 -9.014782 -3.748762 -4.9325643 -3.6921937 12.142576 -2.5147593 -3.3460844 -0.1939824 8.812991 6.341291 9.373835 -0.055260897 -16.979221 -1.162807 5.4886103 -12.393387 16.267742 11.111704 -4.032668 13.765517 4.095835 2.8437254 -12.223491 10.059706 19.504469 0.85107553 7.230449 2.5659244 14.497266 9.350684 -3.4758892 -2.263636 2.6466033 7.1324363 20.22502 -10.365559 -4.8741784 17.789238 -13.175871 4.2750554 11.257563 -0.7509986 -16.94856 2.0077193 -3.2208452 7.685769 13.5215845 12.984526 13.9096985 -6.773915 -7.6076403 -0.761548 -15.078866 -4.605035 2.952686 -5.2973766 24.757841 6.4721637 -7.6123476 -1.7610565 7.315733 7.18368 9.101168 -5.0193553 -0.6396792 -3.6973138 15.7950535 6.4921465 1.4629523 2.239236 -3.131796 -1.9124513 -6.1366267 -1.5894871 6.7518563 -1.4974654 2.8894062 -3.9725208 2.4924955 -3.965379 9.419744 5.1492944 3.2376072 -0.8252409 -0.97414696 8.992259 2.4873261 -4.0362687 -3.8213696 -0.41853693 -4.669312 -5.719092 7.343266 9.625485 5.4785967 2.8146167 -0.7778349 -4.322829 6.2651567 6.951433 4.8492484 2.2601275 -3.0886862 4.092511 -2.5398054 7.6966276 -1.7382361 7.135529 8.726273 -3.2791417 -2.6617303 -11.481585 -3.2232852 4.770648 -9.469872 -9.125496 -6.6196165 0.061752427 3.3906827 -1.8339432 3.019586 7.9188066 -0.14901958 1.8125237 -3.7169058 -1.4492953 10.540319 -1.1334062 -5.692658 -6.1519184 2.24845 -2.9959502 -2.3772469 -3.189271 7.996963 0.066793084 -0.5635961 -5.5786586 -1.2256712 0.0549853 6.6501546 7.3845453 3.325316 4.0030065 1.5177813 7.0065284 -1.181544 -13.842605 -5.291495 1.3663015 -3.4398649 -1.8380957 -1.690086 0.06848707 3.885319 -4.837425 5.448858 1.1887044 4.0976667 -1.6624621 0.87105983 4.320515 3.747773 -4.7673755 16.553139 9.732557 -0.21486825 -9.168026 0.9754213 3.8637037 2.631039 -7.088745 -6.9132175 -0.2084988 7.948246 -9.576185 -2.036727 -6.076983 6.986644 0.66950476 4.6595764 -5.4931774 14.446503 -6.606552 1.957362 -10.690138 -4.86619 3.7523298 5.233947 4.9372554	4-CDP-2-C-methyl-D-erythritol is a nucleotide-alditol, an alditol 4-phosphate and a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-CDP-2-C-methyl-D-erythritol(2-).
444514	-6.270971 7.3500943 4.59784 -2.1028857 0.44776586 -25.899948 3.8373861 -0.52470887 14.89659 7.3733096 0.9886497 -6.1518397 -11.157231 3.9515939 6.108741 -4.003056 6.881258 -13.499817 -29.288773 14.493179 -7.7470646 -21.919405 -15.937486 -7.3887396 -9.691214 1.8873844 5.8610215 8.696121 1.5898132 -9.71644 3.985127 -3.9896526 4.095867 12.204072 20.205128 2.2802792 -7.462683 14.007684 4.7929873 1.3889965 -12.616491 7.263296 -1.7041495 1.3608642 -5.0875916 -0.54802406 -1.0461199 10.566351 -2.225005 28.231283 10.677513 -4.326276 14.435925 4.56982 21.189505 -0.968824 -4.516172 14.650695 -4.584239 -4.367596 7.662632 -9.232455 3.7966225 6.6337194 -10.215046 1.9971887 8.289307 4.5699472 -0.33936593 -8.588723 1.830901 6.2866154 -17.593494 4.2596827 -1.7898973 -9.2486925 -24.600523 12.992855 0.5520086 3.1608703 -15.538341 -10.4155445 -9.031134 4.9655533 9.09431 -5.039903 11.5343895 3.8323426 12.512867 -3.2630563 -2.642399 1.4936895 0.015348002 8.541343 -4.0070734 -5.0349283 12.753333 3.0806148 -0.75412905 -4.9932795 13.92677 -1.1238981 -19.215912 -1.6459613 10.58777 3.7491577 -4.5838814 0.94837755 2.344728 9.516876 -11.406252 7.37309 2.4325564 -1.806773 18.971933 -13.236372 -4.753277 9.181145 12.826778 11.929529 11.173791 4.6476955 -13.75431 -5.1553655 11.386959 -24.82961 23.781881 12.143556 -15.638457 12.279439 1.2017213 8.497388 -20.107094 24.977621 27.118698 4.497164 4.947624 -4.961537 25.639997 18.757215 -9.938901 -1.3782219 4.091104 8.185016 29.805758 -13.844015 -9.62129 23.274382 -17.26628 1.8204367 9.551149 5.5596447 -14.249258 7.175879 2.0053332 5.0761523 25.009209 14.07166 28.39261 -6.0799713 -26.815256 0.21338822 -13.966288 -1.8793707 8.291299 -4.4829397 35.65953 11.987811 -17.75736 0.64577407 10.6282215 15.441735 12.309622 -1.6062977 -4.690121 -1.2742645 21.348911 20.79185 -5.5884967 -5.0204153 -12.844158 2.6807358 -13.106943 1.7739702 1.4135057 -3.8503032 1.7241447 -9.545866 5.6290684 -0.010229528 10.445013 6.85458 4.46434 8.042936 1.0009344 9.229003 3.6413548 2.012769 3.6401238 3.627215 -0.7878038 -3.5222015 6.937516 18.605 5.5717864 -1.4875537 -0.36890912 1.0032902 -0.2804703 9.7986145 2.4295988 -3.7356634 -8.233299 -4.507193 -5.8380218 12.213837 -4.626198 -0.81292504 7.125577 -6.087595 -2.0231173 2.5991416 -3.9620628 13.578974 -6.674466 -11.105003 -12.439836 6.5515146 3.442409 9.134453 -1.4813728 3.2119408 0.9411475 0.57583666 -2.1199796 2.9761949 11.939474 -1.7463837 -19.250362 -8.486016 -2.3205214 0.65605086 0.21963969 -5.696284 10.216393 2.4032001 2.9106412 -8.889127 -4.9644003 -2.0994942 5.747272 4.964024 -7.6500645 7.54744 6.4537253 9.686442 1.3087219 -18.612453 -7.3077435 4.197679 -7.428356 -10.097547 2.4939628 -3.016976 2.4825156 -4.8090897 8.807644 9.888339 15.802198 -4.9060225 1.6327987 0.23403683 3.527643 3.1658902 19.636753 17.512703 -3.6670794 -8.713012 10.621641 9.849197 -2.2978203 -1.3104377 5.1228533 1.3523774 13.590066 -12.705485 -6.784684 -3.220781 16.350994 4.2124667 11.036396 -9.877376 23.53715 -3.3032153 5.4418344 -23.080496 -4.2794056 -3.9230125 12.367699 5.9872556	Beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide consisting of three N-acetyl-beta-D-glucosamine residues linked (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
21725522	4.801777 6.475749 2.547134 -5.441608 -12.8720875 -15.977301 -9.759394 -5.660525 9.071372 9.948777 12.550636 -3.653864 -0.53035915 11.633077 4.69998 -3.9267402 20.004656 -4.6291275 -23.891207 10.58461 0.81127715 -20.404116 -15.13267 -0.6463395 -15.727813 -4.2720313 -0.72874945 19.737295 -0.047917936 -10.809253 4.5183992 -5.3794503 -1.3226979 13.184885 19.157299 -2.937553 -4.3710966 15.07238 2.0012832 -4.5240874 -7.45466 13.599212 12.238287 -9.168835 0.21296799 -12.232502 -2.5065472 -0.24443963 -3.1971471 11.085857 15.592778 -13.612391 8.909007 3.4838192 9.099517 13.918625 -10.165183 7.9325037 -6.1271567 -3.233424 11.089149 -11.483703 -7.590724 28.475065 -9.122304 -2.279411 9.204712 6.0202184 8.570443 -3.417149 -9.072523 5.297966 -16.5303 3.204758 4.2932134 -1.9347917 -16.866396 21.244276 2.8067167 14.938331 -11.144372 -3.3311696 -1.0568657 16.19565 4.0767417 -13.544748 2.5270774 -6.587686 19.229725 -4.4967055 2.5088754 2.994128 -3.9207447 5.886881 -8.156913 4.3099327 7.428855 3.429574 -3.5217316 -8.8605385 8.516079 -13.894432 -13.190218 -2.3259335 11.703018 9.679226 0.21165791 -21.176504 -6.0448484 14.414866 -5.3021803 5.264174 -0.48771405 -3.0073493 18.898617 -6.5717745 -2.7269957 1.4849437 12.400967 8.721378 2.5974822 4.0551853 -6.0733514 -2.5789156 14.163483 -28.326817 21.273848 6.2656975 -5.1997414 14.3114805 1.1634809 3.8985755 -18.876036 18.186522 22.945194 6.906554 4.0836587 4.646429 20.502825 17.087355 -3.8023827 -1.4477565 -3.7522266 2.2716808 11.907825 -16.745205 -12.115531 11.704783 -9.686311 -3.6613533 -4.223864 3.5402198 -13.731017 6.5603304 6.0763264 4.231381 9.941783 10.908774 17.019993 -10.440528 -20.051495 1.2592388 -3.6563115 -7.9268107 -7.1543894 -1.6013294 30.921339 15.804677 -25.367373 -2.1514547 8.576322 16.818014 3.0506055 4.595334 -7.5141454 -2.9160197 8.956797 15.029891 -2.8303423 0.16792083 -8.49245 3.7317708 -18.526323 -0.058463812 3.3828778 -0.9377171 -15.909851 3.9509304 5.1047587 1.6269068 10.729484 5.514884 3.1506557 -3.4226413 10.270663 -0.09476748 19.73245 -1.5684857 6.7889185 8.396002 -1.4205638 4.0498576 3.8640406 19.687874 5.9644637 0.657819 12.593154 2.075393 7.127525 12.230066 0.2538269 -6.206666 -8.308606 -17.650198 2.9312625 6.7284403 -0.817194 -0.64367056 6.8278623 7.268479 5.737882 -7.1559315 -5.239551 6.3400726 -7.7477503 -8.639884 -5.830526 5.6209145 4.8807473 10.094234 7.468718 6.5454187 2.3705714 -2.4714828 2.111636 5.202898 3.4871144 0.2153975 -15.92916 -13.151967 -2.2599063 2.3896737 -11.099363 1.4512799 -4.5801907 -9.149884 -2.1229482 -0.32877287 -11.876041 -12.251181 3.681165 1.2270579 -4.5213118 0.6996542 4.8433347 12.373119 0.20371029 -9.123054 1.67116 2.8312135 -12.558301 -3.608072 -2.9606326 -0.7441019 -2.5015016 -7.8701863 -0.54979855 1.3353554 8.579105 -4.467594 0.326775 -8.318297 1.2741861 14.799626 14.2373905 0.96002567 -0.2652802 4.83564 -3.453639 -0.6201627 -19.210016 -3.8269722 -6.9114456 9.154628 3.8465657 -9.616339 -11.557703 -2.3217814 13.082318 4.3133965 14.328846 -4.7455378 27.154715 1.247844 -4.477605 -23.129877 3.9595857 -6.265023 5.981698 15.604262	3-acetyl-11-methoxy-1-tigloylazadirachtinin is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an ether and a methyl ester. It derives from a tiglic acid.
19161	-1.3799696 6.5571 -1.0487125 -5.0815825 1.3846557 -8.585141 -6.085113 4.346261 -9.879009 4.826966 5.8230696 -5.81719 2.0131674 0.5958743 2.7451324 -4.46153 0.53940064 0.6844659 -8.084032 4.445024 -7.2546463 -2.059378 0.31964812 -8.4199295 0.3137006 0.6922989 -0.11381829 5.300752 -1.6902436 -8.703958 -2.7782016 -2.846268 -0.4925962 4.1140404 0.6685741 5.9095244 1.6863097 6.1478167 0.09085028 4.773196 -4.9118543 0.54381484 2.628275 -2.7927487 -6.0884256 -0.95194423 5.287069 -2.326194 -2.9260354 3.6962848 8.620623 2.0393047 3.3174915 3.320815 -0.6642251 -2.3136172 -0.27128437 -4.2291775 -5.2939095 0.42660242 -0.3294706 -2.009887 2.077079 4.9759154 -1.7333102 5.875139 -0.30559188 -1.599306 -0.91174185 2.0149772 -0.20100388 3.8330178 -5.309252 2.270064 -3.3248599 -1.0685679 -2.661639 3.9126258 3.4297736 5.9933295 -0.20850155 -2.6876235 0.64580274 3.0571966 -1.0099701 -3.9995065 2.3998642 -0.6086752 7.6232476 0.5399804 0.85724384 -4.3285794 -0.8217832 3.2342684 0.26266247 2.5955834 -1.7183557 -1.3551323 -5.519465 0.16207516 -2.5547366 -1.0074323 -4.505246 -3.3534808 -0.41687685 0.9756463 -1.2995601 -3.5657485 0.3066193 3.371015 -4.0658545 -5.414158 -7.646999 -2.7882254 3.2142525 -3.1633468 4.164194 5.502451 0.25332752 6.564982 2.8613687 -0.63239485 -4.7432094 -2.21525 7.878309 -7.9273853 6.1464186 8.26057 1.5228355 0.649436 9.935017 -0.50213253 -8.794292 4.365204 5.3347826 2.423409 -3.3561459 -6.0591083 4.323367 1.075719 -3.5889184 0.5880835 0.31931597 4.2568398 11.621026 -8.462067 -0.7953133 1.8337164 -4.706724 2.4003336 8.461439 -7.4956617 -11.59882 3.0899613 -1.0768672 -1.9572552 4.208763 -0.532085 4.0638204 -6.6846576 -4.0594635 -0.4961583 -5.1349077 -3.6848626 4.015798 -2.9167662 11.832278 5.869298 -4.994783 -1.244733 -0.53344077 0.20233364 5.4536786 2.3471825 3.86907 -5.378619 8.90885 2.9321032 -11.1293 -6.052476 9.692974 0.06621143 -7.226347 1.6537406 5.3729568 2.8433528 -8.712582 4.1181064 -1.0612198 2.156056 8.165881 1.5758016 -0.42910582 -3.9589195 -4.715536 -2.9066277 5.6305256 2.8067575 -0.028516944 -0.21202278 -1.5701082 -9.603508 1.8436142 3.9636998 0.6147091 -0.8093847 3.3231344 -0.4902542 6.0366845 4.5754304 -1.170008 6.9037395 3.5845752 0.49818978 6.6018124 0.54506487 -6.236363 0.78161776 2.239619 -3.6603384 0.7341364 -4.2958965 -7.3724213 -0.8377344 -11.119872 2.1198783 3.7123902 0.4146972 -1.8266239 0.06416539 2.1837933 8.197482 -0.85455304 -2.4812646 -0.4303295 1.1337668 -1.2100161 -0.87652516 -0.37787336 -1.0648012 -0.37489998 -2.3507144 -1.9915257 -0.36001593 -1.5278733 -3.6461635 2.826544 -1.5427125 -7.659023 3.4629092 4.488239 5.790185 3.187891 0.47202015 -4.028669 -1.0130973 5.669983 -3.1747959 -0.19054443 -4.8309126 0.033751562 -3.0008984 -4.371345 0.7463555 -3.3524637 -0.18073988 -1.1374433 0.3167578 3.4818685 3.2930732 0.58128303 -2.6745467 3.6292377 7.3419724 9.500298 -3.5961676 0.36726168 3.472923 1.5234122 -2.3951566 -8.591571 -6.312454 -2.86048 6.0780406 4.9578357 0.30818725 6.9629555 -2.819999 4.309767 -0.16502145 5.601568 1.3300581 5.7953234 -4.1191616 1.4842832 -5.7701435 1.8420349 1.0647585 2.9642556 4.5158396	Bumadizone is a carbohydrazide obtained by formal condensation of one of the carboxy groups from butylmalonic acid with the hydrazino group of 1,2-diphenylhydrazine. Used (as its calcium semihydrate) for treatment of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug and an antipyretic. It is a monocarboxylic acid and a carbohydrazide. It derives from a malonic acid. It is a conjugate acid of a bumadizone(1-).
90659818	0.4552831 48.04204 3.900288 -91.84849 6.249052 -96.916145 -24.749153 40.183556 -49.596638 21.639961 45.61705 -79.77879 0.60945725 -32.633183 -13.491995 -49.349346 4.083706 -9.160671 -70.27012 41.78052 -74.438644 -44.583748 -42.83047 -76.623344 -28.95592 29.783693 55.664616 51.07848 -43.173817 -72.369125 2.2727542 -36.793137 -1.5927745 68.82021 33.622925 35.920357 -10.5016365 46.277462 5.941817 87.218 -33.777714 -10.208996 -11.382322 -3.3341208 -100.28518 -9.167562 2.43189 24.457808 -30.010237 66.7973 55.177753 28.595371 8.970549 43.999943 48.167866 -10.350509 41.695038 11.742744 -14.195921 -25.202919 3.5698729 -37.479828 66.001785 33.912586 -57.704353 38.60917 45.919434 28.793936 0.17517796 12.712859 9.616492 58.23907 -76.032104 4.256946 -40.258877 -7.7164 -48.5003 -6.6447787 21.111624 70.4386 -83.12 -54.668243 -41.36983 67.66798 58.125957 -40.665703 7.2415504 46.052105 63.90159 -1.1699017 -8.6691265 7.858758 -17.9503 50.043983 -10.488564 13.139885 0.68304545 -16.475481 -45.770836 27.084063 22.857504 16.88642 -54.220547 -42.66872 9.70517 -31.51473 -29.087978 -4.3625793 -9.555143 77.809746 -65.56042 -40.937687 -58.309433 23.9834 31.364552 -35.204243 27.581717 52.187023 23.854319 67.52975 36.172295 -9.335544 -47.858635 -4.0857215 47.572575 -80.68396 104.82292 102.29114 -2.526844 38.17496 109.218346 6.2627306 -71.66143 82.06034 64.306595 -24.461023 -25.898273 -12.723343 122.01339 6.5220847 -15.06462 -40.345955 31.103792 69.59275 89.462204 -100.85897 -21.550661 60.52325 -77.19257 2.8307476 29.48507 -2.3766842 -41.881077 23.801712 -17.132458 -10.051114 71.32023 41.34658 77.60839 -41.639416 -102.81469 -4.896277 -46.597336 -68.37359 30.422928 -73.804726 116.27698 40.201015 -52.608746 1.6840565 -34.988663 46.34471 29.397617 10.901688 -0.46260324 -38.915417 105.92243 98.78278 -109.45735 -120.67292 70.98306 -20.355312 -45.980732 40.29471 64.27964 27.9309 -28.874565 13.485868 36.357395 66.91687 91.69948 67.030235 18.708551 -43.165123 -45.07777 14.24483 39.012955 32.22385 23.192753 -12.090801 -38.31086 -56.654312 22.5338 59.061363 -10.68061 -25.25171 54.59747 41.634377 45.65851 55.66772 14.617569 12.657005 13.763281 -21.497074 38.507687 38.559082 -75.61798 -8.274492 32.3644 5.1181893 19.707447 20.413584 -54.05434 24.139223 -95.28461 10.334541 -22.316032 19.881506 -66.82685 50.436222 -5.1479726 12.756692 -83.00418 -32.076176 30.738266 37.34028 55.403927 1.0535712 -9.002054 10.695781 46.27624 5.800874 -18.5493 -14.961342 19.905684 -43.253036 3.3328252 -7.2128444 -49.416115 33.608116 90.72736 36.521034 -2.454984 43.354862 -34.842327 13.611991 81.76666 -44.4346 21.453325 -26.470411 16.437574 -65.24341 -21.352253 0.09453358 12.77471 9.516347 30.699078 46.714737 73.18306 -32.384468 -28.982582 3.8407433 34.272736 52.055023 77.9584 -23.527102 -14.208501 4.2479253 -33.789078 -16.21053 -56.477142 -0.2865057 -9.288474 22.157528 68.74413 -8.08385 6.3377666 6.960771 39.140476 -26.332287 101.21753 -16.365992 55.878956 -33.42872 -18.677454 -74.49921 20.743467 0.9349576 52.915974 38.161167	QSPSYPDREYSDEDRQIKQMLHQECPRL-NH2 is a synthetic 28-amino acid polypeptide consisting of glutaminyl, seryl, prolyl, seryl, tyrosyl, prolyl, alpha-aspartyl, arginyl, alpha-glutamyl, tyrosyl, seryl, alpha-aspartyl, alpha-glutamyl, alpha-aspartyl, arginyl, glutaminyl, isoleucyl, lysyl, glutaminyl, methionyl, leucyl, histidyl, glutaminyl, alpha-glutamyl, cysteinyl, prolyl, arginyl and leucinamide residues joined in sequence. A synthetic version of the peptide epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has a role as an epitope. It is a polypeptide and a peptidyl amide.
122391325	-0.013316691 5.2327237 0.7859888 -9.189517 -0.709787 -11.183877 -3.3034756 6.2236505 -4.098781 3.107105 8.824393 -8.373893 1.7445194 2.2238157 1.5138506 -6.1889477 1.9958603 0.029171586 -11.061285 5.3362584 -10.322508 -9.418045 -4.5808296 -11.2203455 0.18567754 4.390077 5.973992 8.795269 -4.950225 -8.918386 -4.195322 -7.6274056 3.3407216 8.882038 3.0696385 7.418663 0.09576357 7.1282825 2.3259325 9.820343 -3.6594036 -3.7165928 0.79638493 -3.2869604 -7.2272263 1.0413766 6.4377623 -1.5273192 -2.857678 7.231789 10.865056 1.1939647 5.5537133 8.734442 3.6649451 -0.80901265 1.7819905 -3.5752838 -4.1779537 -1.7156926 -0.8930611 -3.7916834 2.736984 3.9354503 -5.453248 3.815889 2.514836 2.6284525 -1.2723886 2.6784368 3.415448 4.35065 -6.8350325 -0.9369763 -6.8709564 -2.6813252 -7.0480433 2.149911 4.055867 9.206479 -5.6756506 -8.618665 -2.472192 3.5570118 2.6439714 -3.5559251 -0.36405367 3.7484114 4.934435 0.9902859 -2.4587035 -0.9279037 -1.0032337 4.6423016 -1.9605843 2.6616032 1.7255774 -0.71044827 -7.522021 0.90554976 1.7857534 -1.99056 -8.316998 -5.18167 0.3821146 -2.2366135 -1.4963936 -3.9907317 1.1357356 2.8156874 -6.917398 -5.0040717 -7.738239 0.8471377 5.636217 -4.561342 3.40782 0.77220047 3.8501544 8.751707 6.7870674 -1.708602 -7.6732545 -3.5427306 7.6753597 -9.636452 10.712993 9.661617 -2.1749487 3.124285 10.931473 1.0479212 -9.739216 4.858754 9.338577 1.8586667 -3.0440881 -5.317993 12.276335 4.4781604 -2.5799346 -3.313772 1.3278832 11.976615 13.265557 -10.811711 -0.3197658 5.3117175 -7.8724074 1.4030644 7.4743094 -1.6899242 -14.950116 1.7433653 -1.8372513 -0.083673105 8.780128 3.9137666 4.4450216 -7.438967 -11.365953 2.8881915 -4.279894 -8.718415 6.2115107 -10.949566 13.396327 7.074381 -7.7029176 -0.73891944 -3.6962266 3.0915797 5.6632113 -0.7783896 2.268682 -4.4155774 11.545095 6.327988 -8.486394 -8.987611 11.869161 -1.6779594 -7.9497766 1.9523777 5.630282 0.008704923 -8.801524 3.5357301 1.8846227 6.629785 11.556901 7.3498106 0.078752056 -4.659685 -10.419561 0.47824532 3.2171364 1.195746 1.2071676 -3.8113673 -5.452468 -8.719262 4.041422 7.1387706 -2.924956 -2.1412237 4.6314893 1.4700341 8.597093 5.1259613 -1.9404787 5.5125566 0.6421301 -0.51555395 6.227886 1.8219019 -9.224488 0.6194639 2.3245857 -0.620406 2.082675 -0.113321714 -6.836213 1.413051 -12.947777 -0.556775 5.1211143 -0.57905513 -5.243506 0.13529603 2.1845255 8.116579 -5.698325 -4.769641 2.0303252 1.4738345 3.5414572 -1.6118885 1.422158 0.73328495 6.3164616 -2.9450903 -3.9000032 -2.9228199 3.2031903 -5.2146754 2.2388768 0.9280166 -6.9840603 4.8040166 8.549501 6.258094 2.38468 2.3406994 -5.580954 -1.2340982 10.166201 -8.3970585 3.5214696 -6.418478 3.4787571 -8.768063 -4.225601 1.9015911 -2.5439436 2.7881846 3.019739 3.9970298 9.153432 0.48232415 0.4219547 0.6286473 7.907876 13.414828 12.5437 -4.640695 4.171108 4.4084673 -3.18571 -4.106374 -9.870582 -4.4069557 -6.5295963 3.6608837 9.74283 -2.2521808 3.522541 0.92560434 7.598669 -1.8571837 13.824284 2.3526962 8.422787 -4.4734097 0.30561432 -8.856506 2.5026195 1.2342025 7.531701 3.144061	S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione(1-) is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione; major species at pH 7.3. It is a conjugate base of a S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione.
1566596	-1.8305565 6.873097 -2.9196615 -4.4245815 2.442339 -4.022886 -8.53032 3.4068696 -5.2820253 5.2705255 7.2270236 -8.004395 1.3031954 11.05608 4.000179 -4.494988 2.8121507 0.7473687 -11.165674 5.093928 -4.6656528 -1.0981661 -0.5968485 -8.742614 -2.031765 1.2634352 -2.3188446 8.842087 -2.1165438 -5.516071 0.7041868 1.1765358 0.80602896 7.126227 2.212857 4.434667 0.12902956 7.3504434 0.12940727 -2.9951766 -1.3867738 2.3375843 -0.15128419 -5.9917555 -2.541194 -3.0896764 8.343991 -5.423297 0.84041244 4.7403708 7.008726 -2.2453415 4.3338003 4.293873 -0.91582584 -1.7087153 -1.5766311 -6.357016 -6.481185 -2.0327904 -2.8096423 -0.8078593 -0.41243583 4.9399266 -0.33705527 0.36459753 -2.0387778 -1.5291319 -1.9388165 3.8651369 -1.1099783 0.5728253 -4.2995353 1.7829334 -3.1823022 0.6185484 -4.053915 8.673396 7.7565484 7.087171 0.8106542 -3.6869054 1.5891206 -1.0618867 -2.6010997 0.25730458 1.6849573 0.34771818 10.767633 -3.5285072 -4.0484796 -5.139457 0.816123 -0.54512155 0.7705555 2.1449745 0.27046198 -0.8268894 -1.4470619 2.715447 -2.6957376 -5.532918 -5.0729914 -2.0702314 1.4963881 2.3429873 2.697702 -6.3048844 0.82279813 5.7384033 -5.793505 -3.0547235 -9.426703 -5.0678663 8.466222 -4.115386 4.5023465 4.005717 -0.005502805 7.779382 5.0361757 -0.37146968 -7.462657 -0.8851725 10.317958 -11.085938 10.202108 4.8766146 0.036450002 4.9732337 9.330701 -1.5110072 -10.421463 4.6039505 8.915356 5.2389727 -1.6885011 -3.7149901 4.915037 5.984141 -6.675463 0.4456489 -3.6189442 2.839234 9.077977 -8.080817 -2.4082441 4.4021 -9.26547 3.2151244 9.994762 -4.837995 -13.1107025 2.8665829 -4.5800633 -0.7107632 4.4337196 1.78649 5.2965193 -10.288656 -2.74188 -2.075517 -8.156697 -3.7977815 7.9535995 -2.8805356 11.703698 7.5009036 -3.7184856 1.5170414 4.1558924 -1.0399625 7.4094357 -0.18953994 3.4473348 -5.667981 6.608572 1.4010189 -7.9508643 -1.6217667 6.9149175 0.39678168 -4.828066 -1.8551455 5.123517 -0.20396596 -7.255833 6.842953 -2.2251253 0.11605349 8.965808 -1.0731816 -2.8833683 -1.8694942 -3.1936626 -4.378578 0.54318666 -0.42789173 -0.24871725 -0.1616247 2.0022552 -8.963271 1.0075136 3.4953556 1.3433474 1.4943447 -0.22610441 0.29506147 6.41009 4.2924747 -4.079055 8.76982 5.6351686 2.672225 5.522051 4.4395523 -3.2297997 6.2895565 -0.6863186 -2.885001 2.240979 -12.781602 -7.536796 -1.9922937 -11.023157 -1.0421404 9.070469 -4.414833 3.4260492 -4.555457 2.2867785 10.630701 0.30115086 -5.9499083 -1.8648722 3.396205 -0.75447416 0.14452371 1.4306893 0.84937656 1.6848539 -4.396791 -2.8324072 -0.9909355 -1.4626187 -2.725569 6.2342167 0.26770958 -4.2949734 3.017533 1.311788 3.5492887 8.083753 -0.4638175 -4.4945617 -0.83679783 3.7920737 -6.6452065 0.54950655 -8.546673 -0.031286865 -2.39738 -7.452533 5.4805107 -3.0671046 1.1155324 -3.9534602 0.26315355 0.6872226 5.505819 1.0154254 -1.4629381 4.174444 6.306858 14.600425 -4.2694244 2.8703012 1.594882 2.5400486 -1.6969467 -6.813019 -9.262798 -5.615256 6.6427145 4.265757 -1.4831916 8.138412 -2.0217016 3.8981714 -1.7273811 0.6949324 2.095346 8.737119 -4.13761 4.377977 -6.5420694 1.7612774 3.9877238 0.73104846 5.26116	N,N-bis(2-methoxyethyl)-2-(4-methylphenyl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted by a 4-methylphenyl group and a bis(2-methoxyethyl)nitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, a member of toluenes, a diether and a tertiary amino compound.
7015693	-3.1610858 6.2628922 -0.4618109 -8.626676 2.6604419 -11.9651985 -6.36303 5.27402 -7.341875 2.4437597 7.785602 -8.43692 2.1650329 3.583239 3.342318 -3.5211604 0.962818 0.5749374 -11.88712 5.9393415 -8.930052 -4.6283326 -0.6712973 -9.189772 1.7621999 0.2769983 0.9672822 6.6134157 -4.767953 -7.4766717 -0.8896726 -4.234345 3.116559 3.9133327 -0.70140123 6.1751876 2.1420023 3.8895538 0.8260833 5.067718 -4.111504 2.383196 1.6957456 -4.7684813 -5.958079 -2.8984413 8.100808 -1.424136 -3.8685188 7.3779006 8.904618 2.881127 2.2752213 3.966781 -0.49865308 -1.8294895 -1.4410933 -3.2790847 -4.954462 -0.67406285 -2.3371425 -1.0641894 3.5645561 1.7236207 -4.7883234 4.5939374 1.647389 0.84020627 -2.6872513 3.742518 0.5287479 5.8051353 -4.0054445 2.040967 -5.0031223 -0.6180258 -5.4642563 4.509137 5.4430227 9.480315 -2.2907164 -5.4594493 -0.36764956 1.2560103 1.4861968 -2.3978906 2.73382 0.56080985 9.137526 -1.6175177 -1.3924913 -7.536689 -3.1277547 3.6792123 1.5204087 1.7291309 0.6013435 0.07088506 -10.945727 1.7271461 -1.5085596 -1.6556048 -6.432157 -4.931549 4.065184 -1.905911 -0.6849413 -4.730557 1.9414749 2.8907387 -6.8747625 -7.276588 -6.5278535 -1.2738401 7.6378474 -4.8683376 5.576351 3.0781476 1.8036089 7.938588 1.7109532 -2.1210914 -7.915895 -1.9307381 11.479582 -8.673901 6.9333243 12.235951 0.12720361 1.2244984 9.819439 2.5289187 -9.30343 3.8870056 9.095122 2.4135952 -5.708515 -7.0684834 6.132457 3.6322227 -2.1098058 -1.9302266 2.104256 6.7330437 15.175255 -10.606181 -1.9389218 3.8922813 -10.024112 2.032378 12.619106 -6.062551 -12.970373 3.35069 -3.4891982 0.5552276 5.9913898 1.3420897 3.0923505 -9.631514 -4.3741117 -2.2413168 -5.334727 -5.9618907 7.817788 -6.1928024 15.819996 4.0609 -4.3040805 -4.146 -2.2334015 0.5790515 7.139077 -1.2872527 3.6502748 -5.702091 11.285725 3.2476983 -12.352067 -6.0369797 11.526243 -2.136473 -8.483539 1.1963406 7.229267 2.861571 -7.476852 2.3136568 -1.1041133 3.034107 11.854346 -0.38640442 0.59444886 -4.9081993 -7.4877005 -1.0111738 4.7720904 1.8920122 -0.732894 -3.4818995 -0.9370842 -13.996689 3.0728698 4.0055337 0.72943366 0.10354467 3.0157833 -0.5362606 9.075109 5.5676875 0.0948693 8.223777 1.6164587 1.693006 5.2137194 4.2157564 -7.201624 4.098555 1.3452326 -3.4116588 3.11323 -7.0441713 -9.42384 -1.6808587 -10.930865 2.2605515 5.27483 -1.0948541 -2.6996045 -0.5896756 1.734436 11.545394 -1.6248183 -4.7710114 -2.5552385 1.3923211 -0.8346875 1.214076 1.6566823 -1.2338052 3.1242056 -4.3152747 -2.9049547 -1.4146776 1.0341308 -4.1492314 2.2839775 -1.1783173 -6.9530883 5.2832904 4.943589 9.50248 3.6141343 0.64912903 -7.07977 0.2080479 7.966879 -5.6481495 1.961005 -6.4819484 -1.3293873 -6.0021644 -5.1561255 4.57986 -5.7037005 -1.1523051 0.15857303 4.3031635 4.455402 2.6372638 1.1902959 -0.96276367 1.7352588 10.162922 14.38424 -5.383437 2.8182979 6.799509 -0.12372443 0.16263902 -9.803672 -8.542609 -4.918053 9.696201 7.9608808 -3.5324502 5.621454 -0.012864299 7.5068398 -1.8861696 7.1816535 -0.098611884 8.877275 -4.028683 1.0491235 -7.0452857 2.541132 -0.14727306 3.2769115 5.128485	L-seryl-L-tyrosine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-seryl-L-tyrosine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
86289945	1.4847271 7.047163 1.512934 -1.1641517 1.8940334 -11.798974 -1.3158088 3.6934576 2.0522547 3.2956824 4.256743 -5.310252 -2.2148821 5.9098487 3.371923 -2.359396 1.8814756 -1.271278 -12.275523 5.6413817 -5.7679014 -7.3822317 -5.2943215 -4.8294816 -4.3538127 1.8794231 -0.026821915 4.978715 -1.4255311 -3.5558221 -0.7740899 -1.49359 2.8244324 4.3395224 6.357715 1.8435397 0.9920108 4.458268 -0.45579696 -0.6704775 -6.564146 2.8590424 0.0729751 -2.726552 -2.6836236 -0.068752676 4.91846 -0.75742567 -1.4511278 5.9912753 7.4300036 -1.2492232 5.1077123 1.9038895 5.5769496 -1.0001727 -3.9895346 -1.2406095 -4.8986797 -1.4770973 1.2544314 -2.8944812 -0.052283503 2.809252 -0.42730296 0.36465114 1.8018291 1.2416624 0.29223502 -2.1296842 0.9347134 3.355126 -3.5339787 2.592284 -0.025350988 -2.4788523 -8.7580805 6.390599 2.4116318 2.111503 -0.4764973 -5.6564665 -1.7283843 -1.8008672 -0.51160437 -1.1595474 5.7734213 0.81547195 6.144747 -1.8253546 -1.0425693 -3.5934236 0.41351315 0.029941123 -1.8888601 0.47031492 6.1634784 0.47397947 -1.3268409 -1.3544006 3.348331 -1.0786513 -7.7950053 -1.4948882 3.669254 0.8026539 0.36324728 -2.6719632 4.06001 2.1605833 -5.4822855 -0.87157595 -0.07943967 -1.2235796 9.761133 -3.4392335 0.2849999 -1.6570234 4.735308 4.0942316 5.93346 0.051223837 -9.756078 -1.4525865 5.7532554 -9.816179 7.3594694 7.054806 -2.9309146 4.5449834 2.1288836 2.0412498 -6.9977074 4.7003136 10.708503 3.658336 4.059485 -2.7377732 6.162991 6.013427 -1.1407235 -0.28231815 0.5964799 4.146797 12.261834 -5.6067233 -1.4763534 7.5790796 -7.3274417 2.0074084 8.197483 -0.12233861 -10.31532 -0.18155588 -1.010612 3.6866379 8.088243 4.3533444 5.6139216 -4.9986815 -5.8884764 1.253669 -4.85184 -2.276063 4.5381403 -3.2702694 13.495131 3.662117 -6.599045 -2.701965 2.982944 4.718699 6.303319 -2.484699 0.062589 -1.708013 6.6541615 3.397188 0.59544206 1.23389 -1.0442116 1.1091139 -7.2043967 -2.4841354 1.5960639 -1.7503376 0.21394987 -3.4566457 0.3611166 -0.2383689 4.6100707 2.4978065 0.900738 1.5635207 -4.4843173 1.6911795 3.2607822 -0.8898574 -2.8290274 -0.41338795 -1.5432098 -5.833468 4.0832615 6.6526756 3.882985 0.82474613 -0.96269786 -0.27635813 4.858073 5.7553544 0.1652001 1.0448046 -2.7681644 -1.4187596 -1.3266615 2.7350557 -0.5504222 2.7622309 4.004921 -3.3727608 -0.56259227 -6.3863816 -3.4130316 1.9571022 -4.2182927 -5.4867816 -0.41870904 -1.1931506 0.8400723 -1.1929551 1.6220646 6.0741577 1.9467053 0.8767024 -2.464934 -0.6764731 3.4849384 -1.0352768 -2.536853 -3.301488 -0.16887477 -2.8549464 -2.2422936 -1.1516635 4.993252 -0.2574505 0.63438255 -1.6286037 -0.7138116 0.21536416 2.1525426 4.1885896 -0.29580548 1.3513045 0.2697336 3.6864674 0.67020696 -8.118678 -3.0595808 -1.3847328 -2.633518 -2.2367015 -0.41230696 1.0513434 -1.5699921 -2.4087024 0.7738168 1.1109982 2.4742608 1.5032973 1.3224701 1.0428767 2.7063463 1.016397 10.13746 3.9532132 2.7674577 -2.677584 2.652962 3.0637133 -0.7475762 -6.525312 -4.132639 2.2765222 4.6470118 -6.089833 0.6350215 -3.546492 5.72272 0.91252524 2.6105664 -0.5586071 7.74883 -1.7460704 2.8064702 -5.627441 -1.1305766 -0.7053565 3.3174305 4.392403	4-(5-O-phosphonato-beta-D-ribofuranosyl)phenol(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 4-(5-O-phospho-beta-D-ribofuranosyl)phenol; major species at pH 7.3. It derives from a D-ribofuranose 5-phosphate(2-). It is a conjugate base of a 4-(5-O-phospho-beta-D-ribofuranosyl)phenol.
5281078	3.0322552 6.3879776 -3.1770005 -5.6038213 -3.011573 -2.9835851 -8.683364 4.1249394 -0.70810413 2.3392694 8.905613 -8.523383 -1.1942525 14.251762 2.0109923 -3.2390559 11.134913 2.2040186 -11.734452 3.8712761 -2.5750406 -4.7978244 -6.8343997 -8.396197 -3.1521492 -2.1918411 0.788525 16.013758 -4.4258776 -2.9416726 2.6346102 -2.6616898 3.20091 6.5472183 6.7458854 4.172273 1.2494092 7.18156 -1.6339751 -4.0307403 -1.6997778 -2.067673 2.650034 -7.43017 -2.3586414 -2.8687 5.9545093 -5.5193367 1.8018668 5.0474987 7.2542267 -2.9733696 6.2974005 6.144267 -0.36803737 2.1344643 -3.9679866 -3.1566994 -4.4691944 -3.0656984 2.4636917 -6.515403 -3.2944202 10.088042 -0.8621316 0.11612782 2.924481 1.670163 4.1680927 3.372092 2.6221871 -1.9450544 -4.1500235 -0.3311193 -1.7527252 -2.861804 -5.7640357 15.305862 9.627251 6.7607617 -6.5527983 -6.3729987 -0.2145887 4.6071887 3.0330887 -4.5418477 0.3656946 -1.8104569 15.428142 -5.519104 -3.4011197 -0.3247646 1.5742732 -1.2147181 -4.286411 4.172535 0.60501975 0.19171284 -0.582548 1.6420386 2.6704903 -9.562495 -10.479534 -5.9982553 0.17102699 5.1331778 0.04699055 -4.6667175 2.37769 3.2327952 -4.2280326 0.48287523 -5.772182 -0.45717734 7.3689256 -5.4578977 -3.608764 0.12267817 5.2904987 9.7184925 5.826446 1.7823441 -2.7397048 0.465979 6.2198997 -13.980711 11.316037 6.280265 -2.3197396 7.6610255 5.2531204 -0.5090258 -12.704497 6.5678635 13.810771 3.670402 1.9617469 2.5371666 10.78116 9.435818 -5.2636876 -1.2587279 -1.9281455 6.92939 6.515219 -11.148378 -4.505134 6.354717 -9.736765 0.8761798 2.9575682 -0.86524427 -12.356368 2.728387 -2.477356 1.3520166 7.727511 6.251853 8.673322 -6.315495 -11.382562 1.3243443 -6.2194 -7.3704286 4.5999346 -5.615483 10.974443 9.6455 -4.5426908 -0.6734436 1.0608609 4.50142 4.9346747 -1.5442342 -3.0550823 -1.7215303 6.483722 6.732273 -6.8234363 -0.6022459 3.5993776 0.51178634 -8.671504 -2.0190907 5.584758 -0.051818907 -3.627887 4.659481 1.9806497 4.3745365 5.963645 5.1207633 3.3096573 0.10681319 -4.0953403 -0.9553483 3.3680222 -2.0149522 1.633209 2.268445 -0.086159125 -3.2939122 2.8975186 6.1084986 0.8677595 1.1365963 1.8536973 -2.1190274 2.385935 4.4278674 -2.1089587 2.401989 1.2347203 -5.5594573 4.6476088 -1.0506129 1.9407903 -2.765761 0.12604135 1.2949013 3.9437702 -2.6459389 -7.983223 -0.16536355 -9.570547 -1.9781553 3.2684898 -2.2940392 0.7382348 -2.5820932 2.062801 2.841764 1.3811364 -3.8388922 2.171468 3.2947326 1.5760384 0.21070018 -2.0771847 -3.722257 1.1360269 -6.368485 -7.340048 -2.0384426 -0.32435384 -1.9959263 4.962845 2.1343 -5.4138184 1.7257527 6.0587473 3.837159 6.914044 -0.5490531 -2.9243057 -1.8217521 6.239769 -8.209488 -0.976861 -7.9152746 -0.8820884 -8.433324 -4.0647874 3.647514 -3.7477808 1.4673936 -2.1200638 0.5841274 2.8917372 3.4432297 -1.2652887 -2.0225506 4.3552756 7.78408 10.776386 -0.48560807 -0.73666114 1.1297845 -2.5162761 -2.634416 -15.139155 -1.2419015 -9.312261 4.200541 7.315003 -5.0767746 0.8958381 -2.3315256 8.140364 1.0064157 4.674477 1.5905296 11.910396 -2.0043106 3.4130228 -10.067137 1.6836689 -0.82189083 0.68856114 6.765137	Mycophenolate mofetil is a carboxylic ester resulting from the formal condensation between the carboxylic acid group of mycophenolic acid and the hydroxy group of 2-(morpholin-4-yl)ethanol. In the liver, it is metabolised to mycophenolic acid, an immunosuppressant for which it is a prodrug. It is widely used to prevent tissue rejection following organ transplants as well as for the treatment of certain autoimmune diseases. It has a role as an immunosuppressive agent, a prodrug, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor and an anticoronaviral agent. It is a gamma-lactone, a member of phenols, an ether, a carboxylic ester and a tertiary amino compound. It derives from a mycophenolic acid and a 2-(morpholin-4-yl)ethanol.
439647	-1.4306855 5.2631516 -2.0540206 -5.0310473 2.0314043 -8.1453085 -7.275314 3.9221394 -6.2235003 2.8994508 7.771003 -6.213507 1.4011923 4.2310514 3.1506817 -3.7963588 0.22302818 0.42966327 -9.136741 4.427428 -7.3599763 -2.793054 -0.90144527 -6.3445826 0.49295256 -0.38855514 0.3868475 6.901735 -4.436341 -5.6051497 -2.960899 -3.0143507 1.6077284 4.5037956 -1.5988531 6.5146894 2.3246422 3.4601552 -0.34327766 2.4010818 -3.2367775 0.67390627 4.1268845 -2.5647957 -5.4709773 -2.951166 7.908647 -4.2754216 -3.4502025 4.963186 6.42379 2.2148633 3.936901 3.5303543 -0.76962006 0.58456254 -2.9946089 -3.4382465 -5.6541295 -0.30526128 0.051708326 0.02422987 1.2955897 1.8050023 -3.8028882 4.251493 0.21447116 1.1242715 -0.42276874 3.1304047 0.96504724 3.4386506 -2.0004776 1.1036736 -2.8642824 -1.3988862 -3.8239498 4.7047367 6.399936 8.957787 1.4858717 -3.0729647 1.4197869 1.3738202 -1.81915 -2.6829002 1.3540101 0.59882647 8.1223955 -0.29744595 -0.7088032 -5.3694043 -1.8843575 2.791508 -0.39517272 2.650103 1.9371464 -0.7604282 -8.067598 1.709369 -3.4290524 -1.4517341 -6.6169176 -2.4342296 3.040793 -0.4405135 -1.2629404 -5.2057786 1.7439556 3.4739704 -6.013879 -5.658141 -4.1251535 -3.0211642 3.7613282 -2.3133388 5.7650666 3.3599982 -1.7948266 7.261399 1.6526357 -1.6959426 -5.4358726 -3.3161974 7.940212 -6.306178 6.3377995 5.388874 2.081661 1.7557759 8.878975 0.05025159 -6.818755 5.269336 4.439969 1.6744182 -1.3422219 -5.3742504 3.1910508 2.8192773 -2.5279613 -0.61206794 -0.36334154 2.710253 10.826623 -8.270488 -2.00319 3.0277035 -6.063752 0.5659189 9.138441 -6.4787893 -7.4000382 0.31960487 -1.071658 -0.6812233 4.023525 -0.33337057 1.3410964 -5.701912 -2.652334 -0.9857513 -6.270803 -3.2313805 4.477876 -3.5764048 10.691133 3.941757 -5.2623963 -2.9293046 0.2862047 -0.6040718 6.0503907 0.07359252 2.1084998 -4.8216324 8.2083845 2.5398524 -8.157305 -4.632978 9.028505 2.90011 -5.5062647 0.62728673 4.3007545 3.9031646 -6.736381 4.3916683 -1.0113753 1.5770224 8.716964 1.253551 0.60198396 -3.2883255 -4.4743443 -3.568188 3.7056913 0.9622585 -0.9748147 -1.9333774 -1.9602575 -12.115222 2.6345797 4.4352536 1.4207948 1.674379 1.9506431 0.01600191 7.3223405 5.7524014 -2.597555 6.9159555 2.0763166 1.6325799 4.607592 1.8344929 -5.3085184 1.6589539 -0.9365861 -2.962721 0.8378912 -7.229024 -8.399429 -1.1870506 -7.667057 -0.04974693 6.699554 -1.5013742 0.76490843 -0.8174319 2.3018765 10.481607 0.3113308 -2.164556 -0.5879696 1.6209278 -0.37990236 0.37703943 -0.47747865 0.706497 0.7026477 -2.807669 -2.8020291 0.49301055 -2.4253752 -4.0994983 5.2336006 -1.1516565 -6.364254 2.1466591 1.1014024 7.0865645 4.140447 -1.1956446 -6.777206 -1.3848453 4.531543 -2.0615823 1.2670887 -5.37864 1.1526775 -3.0969195 -2.9653087 3.6723344 -4.29855 -2.497356 -1.4949974 2.2384925 1.108527 4.022711 1.2284285 -2.2905183 1.5164003 7.9755917 12.009042 -6.2245493 2.517498 4.9038887 0.68623513 -0.78845674 -8.3077135 -7.5100803 -4.466352 8.580616 6.515017 -2.728165 5.9300222 -0.2759155 5.817156 -0.6696794 6.234666 0.7207757 6.4431367 -4.165212 0.9025073 -3.935206 1.5580876 2.872884 2.01181 4.031288	N-tosyl-L-phenylalanyl chloromethyl ketone is the N-tosyl derivative of L-phenylalanyl chloromethyl ketone. It has a role as an alkylating agent and a serine proteinase inhibitor. It is a sulfonamide and an alpha-chloroketone. It contains a L-phenylalanyl group.
92930	-0.44093403 7.734213 2.4481912 -1.965831 1.5813391 -13.747679 -3.3079996 2.0584438 3.8381667 2.9402494 4.268693 -5.9642906 -3.5600042 5.766757 3.4436815 -1.6760014 1.0459617 -3.2835517 -14.048141 7.0994744 -5.726973 -8.356559 -4.6523614 -6.02836 -5.2212105 0.3842535 -0.07270147 4.82698 -0.68801105 -3.9331264 -0.5844451 -1.1817756 3.0603633 4.0035596 6.926649 2.6461058 -1.73275 6.15766 1.4419422 0.8779011 -6.6085353 1.1705447 -0.41534638 -0.29580545 -1.1228651 0.15592936 3.849233 0.83128846 -2.0770817 8.553296 7.101839 -1.4289763 5.244022 1.8766168 5.6591306 -0.9619477 -2.015472 1.3832726 -4.736794 -0.010695651 1.5579588 -2.4770303 -0.6338884 0.9859563 -1.6874497 1.5836637 2.2744043 2.3092952 -1.3863664 -2.5205984 0.6907737 1.2659504 -2.2613883 3.7161105 -0.93288124 -5.104177 -8.04205 7.4242125 3.6704736 1.5632946 -2.1253502 -7.0658407 -2.6600015 0.03792665 2.2594757 -2.7995195 3.5643816 1.1912845 5.4656506 -1.356411 -0.6082315 -3.1661875 -0.5371993 1.7918166 -0.15981926 -1.7644917 5.0973535 -0.0032050163 -2.905389 -1.1582112 1.8773737 -0.43013 -7.426226 -1.1963865 3.9744003 2.2216 0.09622543 -2.4559839 3.2797952 1.8609259 -6.268496 0.5205069 0.90182275 -1.6384348 8.204348 -5.671344 -3.0105774 1.5878706 4.860396 5.338514 5.872207 0.7410202 -8.317255 -5.127758 6.331465 -10.053093 8.216477 6.3059516 -5.877623 3.2065177 -0.530261 -0.16817382 -7.185945 6.7806225 9.797622 4.6551194 2.7094383 -5.944777 7.4626045 6.5709805 -2.299204 0.10905129 1.7272204 3.8451304 15.06618 -4.7345204 -3.3181484 9.466744 -6.4710155 1.7995523 8.435663 -1.1572851 -8.025772 0.11539656 -0.21930072 3.5977788 9.130557 3.8758442 7.6153426 -3.5378897 -8.324467 0.6608591 -5.69502 -0.8527543 4.955202 -2.3143723 16.504316 5.3731604 -6.748167 -3.0136123 4.648969 4.6746945 6.4919124 -4.0278673 2.0934424 -0.7834505 9.531422 5.2394376 -3.9425316 1.0157157 -2.1178682 0.90599597 -8.044252 -1.4890773 1.3024187 -0.8330203 -2.0166707 -2.3312402 0.069808275 -1.1813565 6.5101094 2.5308814 0.15877831 1.3061796 -5.262616 2.4714677 2.516867 0.1079659 -0.40946826 0.098241456 -1.0789671 -5.182769 4.1548643 6.851558 3.073358 -0.5309555 -1.3107343 -0.6638594 2.8527699 6.0924506 -1.0245305 2.3077552 -3.6557083 0.443455 -0.34910578 2.6593466 -1.8024156 0.8316606 1.7006323 -4.784211 0.43228382 -4.716744 -3.3952405 1.6107562 -3.2669666 -4.634544 2.4930751 -1.7624348 3.4995031 -1.5041372 0.6595828 5.9317474 2.8182375 0.5889645 -1.9474065 0.014626186 2.0173874 1.0282459 -4.1234508 -2.0519476 -0.5026354 -4.287674 -2.4163108 0.020326992 4.096027 -0.13742276 3.555141 -2.619964 -3.695553 1.6686261 0.8459103 5.6045446 0.7409824 0.2489014 -0.45711046 2.3601298 2.1306605 -9.302611 -2.589969 -2.6083558 -2.9143028 -3.8688855 0.36620247 2.0347464 -2.4593735 -3.1347897 1.876132 2.9058342 4.610684 2.0090919 2.0100975 0.7564258 2.3197846 4.982805 12.557697 4.3751507 3.5132406 -1.3032643 4.358576 2.1108449 -3.4780533 -5.6607842 -2.396275 2.2980967 6.219046 -4.9607773 -0.6051743 -2.9805713 6.885295 1.7605917 4.2142134 0.046343923 10.315089 -2.5485883 5.2749066 -6.143495 -0.36452147 -2.0463593 4.6210375 3.5954647	4-nitrophenyl beta-D-glucoside is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a beta-D-glucoside and a C-nitro compound. It derives from a 4-nitrophenol.
439476	-2.2210138 3.0318654 -1.0274252 -1.3894336 1.6305232 -4.1512785 -2.2499697 3.522775 -1.3166003 0.89185804 1.9947938 -2.8324242 1.9738226 1.1027095 0.8897502 -1.2588749 1.0926969 2.050823 -5.669972 2.6263645 -2.9849696 -2.9442508 -1.2854192 -5.293993 -0.08127798 0.6095942 0.81504923 4.287119 -2.757896 -4.558765 -1.0803568 -3.0819256 1.5756863 3.1226888 1.1895605 4.176745 1.1680683 4.0208883 -0.7315963 2.3145347 -0.76174253 0.1290536 -0.084297314 -1.887099 -3.4650288 -1.5817131 2.6550353 0.51809365 -0.8505918 3.538006 4.050776 1.0981703 2.6563065 2.4549942 0.35263807 -3.4056711 -0.23103371 -3.1338403 -1.1448488 -0.5636165 -1.2192267 -0.63797605 1.5100167 1.4179865 -1.2633848 1.0410256 -0.11254971 0.4188644 0.62077683 0.9614248 0.40623242 2.3012655 -1.8592254 1.2924383 -1.467711 -0.6199677 -3.613132 1.1039882 2.5850198 4.699409 -0.30085096 -2.107919 0.34431753 2.7368927 -0.6837009 -1.554557 1.7677687 -0.08713688 3.7586827 -1.2263753 -1.2886161 0.20728722 0.7348795 2.6085625 0.2805298 0.58191687 0.539009 -0.85615 -2.9067094 -0.0069792345 -1.5119513 0.070221126 -3.6237164 -1.8533385 0.966926 -0.21405083 0.79831547 -2.9836211 0.4331265 3.8136866 -1.2481107 -3.7841153 -4.21351 -0.6759803 3.5037818 -1.9159466 3.5451481 1.6958126 0.2903616 4.557434 2.2220201 -0.8225418 -3.098247 -0.9433827 3.4783654 -4.197891 4.8698363 3.4755285 1.4580824 4.573294 5.645651 -0.95446104 -4.6926026 3.1299558 3.9517965 0.21687129 -1.1074687 -2.0002403 4.8916917 4.8776217 -1.6188555 -1.2134658 0.4891331 3.4801462 5.9295177 -5.225261 -1.1370579 3.281249 -5.023937 1.8121283 3.3543468 -0.38464248 -6.7054415 0.946747 -0.61332095 -0.9880308 4.3087935 0.5996892 3.4965909 -4.1677027 -2.5908396 0.6548573 -2.930552 -3.565036 4.092138 -3.188938 4.2835774 3.4826636 -3.5781965 -1.1206701 -0.72939503 0.38633075 2.9729912 -0.6964178 0.95879745 -1.6393685 3.5884569 2.3237443 -3.7280083 -3.0411935 4.8635793 -1.3867613 -2.3701725 0.21160714 3.951565 -0.15417372 -3.4486766 1.9995177 -0.14989318 1.2473364 5.351935 1.6865329 -0.70758885 -0.54592884 -3.1548653 0.16898507 2.903618 1.1125809 -0.10271502 -1.2803727 -1.9294875 -5.7656736 2.587212 2.4425387 -0.63204056 0.21701649 1.676729 -0.09612568 3.004414 2.4842124 -0.80721754 3.3135672 2.0759914 -1.5300958 3.4471889 0.74609977 -3.12841 1.0605955 0.3601103 -1.8062351 1.1643566 -1.4021647 -4.1560397 -0.2827409 -6.3107305 0.5580993 1.1573962 -0.075278744 0.012922183 -0.6900786 -0.5086989 3.6014304 -1.5905247 -1.766807 -0.29216793 0.03458631 1.3951937 0.033094868 0.53119636 -0.044352546 1.3932135 -1.5497501 -1.295491 -0.8869461 0.35873967 -2.1873386 2.027487 0.4636243 -2.2546396 2.9252672 3.9683664 3.136701 1.1864431 0.106785625 -4.135314 -0.024184197 3.040956 -4.5761223 0.16381383 -2.8637767 0.29641867 -2.5459175 -2.920001 -0.5689286 -2.2198696 0.0048250854 0.96359193 0.47327653 2.279713 -0.10844125 0.47312418 -1.0810895 1.221401 4.7286696 4.5432415 -1.3082392 1.5463865 0.80898046 -0.16251844 -0.7828148 -3.8191607 -3.0677288 -2.8039162 2.3586545 3.6153598 -2.0650215 1.35314 0.5415044 3.590794 -0.9126396 3.8604262 0.6007803 3.99627 -1.6961495 0.46701586 -3.2209527 1.5813197 -0.19527817 1.6666918 3.3596237	6-hydroxypseudooxynicotine is the 6-hydroxy derivative of pseudooxynicotine. It is a monohydroxypyridine, a secondary amino compound and an aromatic ketone. It derives from a pseudooxynicotine. It is a conjugate base of a 6-hydroxypseudooxynicotinium(1+).
134812694	-2.5666027 9.963448 3.20894 -2.7551425 -1.1065614 -16.45336 0.10882242 1.94578 5.422845 3.6283967 4.7179437 -6.750586 -5.6935205 4.5672894 1.6788102 -0.5811746 2.5157945 -5.3896394 -19.76871 9.949345 -8.163217 -12.70144 -8.942797 -5.6561637 -7.4364767 2.5812285 2.5875466 6.3882394 -0.550878 -7.452361 2.3151383 -3.2790575 0.50291765 7.3971944 12.432574 3.8973706 -3.480386 8.993975 -0.83406955 0.23267591 -7.4397025 2.402648 -3.2218401 -2.50704 -5.6912923 0.7010982 1.1007242 5.2534423 -1.8174032 13.232087 8.548289 -0.86252266 6.9263306 3.1091135 11.084908 -1.2331477 0.2932264 7.3008156 -4.318076 -4.994781 2.7749894 -7.8142204 6.4381585 8.297024 -4.7820473 0.86983526 5.555149 1.2681832 0.68359053 -2.747073 0.74607706 6.4529276 -10.116524 3.0896494 -2.0124989 -2.4135792 -12.106811 7.699754 0.4004455 3.300287 -7.553817 -6.089181 -3.6664634 2.6939223 3.655078 -4.49708 8.857294 4.2729864 10.969449 -2.0443275 -1.9865009 -2.4357738 1.2305635 2.864537 -1.0849621 1.9061731 6.996733 1.6476438 -0.022573978 -1.0329076 9.319594 1.8068897 -10.52789 -4.1026793 2.532824 -1.7036779 -3.1978073 3.588228 1.8650254 5.45668 -6.7366843 -1.4755642 -1.9727995 -1.1045372 10.140424 -5.9841995 -4.9529405 4.123474 6.816054 6.4021087 7.353203 3.8916252 -12.741531 -1.2047184 5.3132668 -11.98659 13.25532 10.814077 -8.068971 6.9490013 2.880767 5.5591135 -11.147711 11.816423 16.428366 0.08475678 3.1434195 -2.0522156 17.193735 7.692672 -5.4256 -0.7248782 1.3630371 5.928013 18.054066 -11.45602 -4.120004 13.59881 -9.204195 2.3180034 6.5613923 2.6031766 -12.464664 3.8557231 1.2984601 4.5588193 13.626203 10.315191 16.235918 -4.6830406 -13.121697 0.09118453 -8.963926 -3.1911707 4.5673285 -2.429909 20.211752 4.232423 -7.94496 2.5742695 5.595452 10.486648 7.033838 -3.2977135 -4.2646894 -0.6675003 15.992879 12.048049 -3.1916125 -5.5256763 -6.3607807 -0.3785964 -8.353972 2.5168643 4.324405 -0.5434031 3.2791595 -3.973328 4.4543138 1.254535 6.436345 7.174842 3.0160196 0.41729712 0.83791643 5.8006845 3.6667128 1.9106019 -0.595199 -0.25832787 -2.42382 -0.27056578 6.9641623 8.905099 5.7705126 -0.046277504 -1.7679489 0.27648258 1.6527064 5.5266323 4.113303 -2.4750814 -4.4540787 -0.855746 -3.6262696 6.350502 -3.8296583 2.217478 8.545222 -3.799663 -3.1609652 0.37456018 -1.4129997 8.278603 -6.2776985 -5.806101 -7.148279 4.7901783 -1.4168957 5.2438564 0.5242285 3.5235739 -1.6098042 1.0048501 0.30434436 -2.495497 7.0578575 -0.48052654 -10.626712 -5.1109333 -0.8163546 -0.3446745 0.90281683 -4.312283 10.052781 1.7606649 -2.555944 -5.056681 -1.6536459 0.7978516 4.7003 3.3308063 -1.922794 4.4556084 3.0242598 2.627469 1.2732565 -10.678638 -4.0600157 4.0310063 -1.9596448 -5.3844624 1.7947481 -1.2766572 3.142899 -1.9824605 5.9348598 2.1562297 7.7239056 -5.706765 1.6875062 0.9164062 -0.4595055 -2.599456 13.302862 13.241977 -2.5725105 -8.601165 4.605265 4.2379837 0.4517957 -1.4076564 -0.014832855 1.3904867 10.334065 -6.65302 -3.0508587 -1.125321 9.182811 2.1296299 6.1918535 -6.326876 13.372201 -6.59711 1.6916416 -12.426429 -5.4528327 -0.2807688 7.5529695 5.1619263	4-(N-acetyl-beta-D-glucosaminyl)-D-ribitol 1-phosphate is a disaccharide phosphate consisting of 2-O-(N-acetyl-beta-D-glucosaminyl)ribitol phosphorylated at O-1 of the ribitol residue; a 5-phosphate beta-WTA (Staphylococcus aureus Wall Teichoic Acid) analogue. It is an amino disaccharide and a disaccharide phosphate.
5363269	3.5002108 4.426608 1.8483425 -6.2393103 0.49641502 -3.1564448 -3.8064399 4.381156 -5.6880913 4.5498257 6.555697 -6.5263367 3.1159623 -2.0259986 -1.4446039 -4.1926 1.0789497 5.6465325 -8.306257 -0.46421522 -2.977161 -1.837891 1.0401345 -10.445996 -2.951015 5.191013 0.25757563 8.436765 -5.6180277 -5.4115133 0.8201139 -4.6204643 -1.8251088 5.240857 7.5837345 5.0119853 -3.5793977 11.513691 -1.0676626 6.098433 -1.0269706 -6.974336 -0.7228552 -2.8405182 -8.400362 0.3379889 -1.9894792 2.816094 -0.9606712 5.2154813 6.6063595 3.415047 5.287075 5.476584 3.3398633 -6.5619273 0.80596745 -1.9336348 0.1775617 -2.67656 -1.4803941 -9.42509 -0.29669446 11.974169 5.444072 1.1996429 -0.28917038 -1.5967374 4.4095974 -2.4721797 0.12241429 -2.212608 -4.6368923 4.7779274 -1.6708277 1.0781732 -1.7477133 6.382972 1.9518596 1.1832714 -5.7146664 -0.50350016 0.6635864 7.1793404 1.5697696 0.072984114 2.0594707 2.2953331 11.3084955 -6.5613427 2.4419003 5.9623547 5.992987 -0.883619 0.4165634 -1.0305313 2.0143027 0.073362775 5.6887307 5.6706266 3.8747768 3.0622132 -4.3894987 -0.45005113 -8.707127 5.2047653 1.952843 -0.1416746 2.9981885 8.329049 -3.9391942 4.173055 -8.605062 -2.1454575 -0.2368577 0.56508017 -2.408397 4.311108 5.581317 8.024256 10.7583885 2.263274 -3.007229 -0.5656785 4.5610294 -14.465236 6.5009513 9.869757 1.154211 7.3530903 10.671347 -6.5785446 -3.9426935 4.3316054 6.6142063 -1.9564413 3.8567715 3.2032807 11.526689 1.5419585 -5.799668 1.5508884 -0.48711666 3.6030478 9.124945 -14.345006 -4.494118 9.035212 -7.8025475 1.4671823 1.1860018 -0.1685872 -7.159009 2.7899215 -4.103601 2.9674988 4.295396 9.309516 13.938173 -1.6846579 -10.6209135 2.8409717 -4.936823 -6.326692 7.024893 0.81655735 4.9641414 9.598211 -5.3886285 6.643023 4.3042383 8.183193 -1.566583 2.5231602 -2.1959157 -0.35980767 12.122858 4.647896 -10.299273 -10.074831 1.4140753 1.8395444 -4.19453 1.2461859 6.581241 3.7955484 -2.6722758 0.5875066 3.8918614 7.380326 1.0456519 11.7227125 -1.7417866 -0.89681697 0.8097342 1.3308191 2.5234413 5.7259994 4.710177 2.4498749 -5.3972845 -0.45183825 2.5778737 2.8642206 1.1173807 -6.1504498 0.8531227 -0.031594686 0.70363885 1.0936134 -4.8170724 0.018438347 5.694859 -9.0269785 1.6177917 -1.5135276 -4.9612393 -3.2722163 8.030752 -2.6965952 -3.2955809 6.7276053 -5.72432 4.647036 -16.709059 3.305838 -4.932147 0.20176241 -5.3232265 5.3535185 1.9526205 1.7130673 -3.6940224 -5.381804 1.0312967 1.7011266 10.600493 -0.9638031 -4.234032 -0.97990954 -1.5048741 -1.8563441 3.504416 -1.7210747 1.355046 2.9680781 2.485056 -1.6036605 -3.8260472 7.9870195 5.826204 -1.0752302 -1.1830113 0.50446147 2.150193 -3.4160779 6.1364193 -5.773762 -6.0571775 -4.47019 2.1346247 -4.6432085 -2.599551 -4.4275436 4.931392 0.39093494 0.9340024 -5.338357 6.941231 -2.3234358 -4.4150815 -4.0715303 1.9666953 2.581594 0.08764982 9.959989 -3.3097181 -2.7506955 7.298514 -4.186233 -5.675971 0.54005224 -3.4242563 -1.1074415 7.4753585 5.234608 2.4071178 -3.2448611 5.8273063 6.211454 7.3001013 2.9440212 5.5191803 -0.20156547 4.1783667 -5.139988 4.8680434 0.21719329 2.2349675 4.5857186	Ethyl oleate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of oleic acid with the hydroxy group of ethanol. It has a role as a plant metabolite and an acaricide. It derives from an oleic acid.
6438639	6.578489 14.60691 3.989153 -13.570868 2.3286517 -13.42517 -6.208328 11.978923 -9.121316 8.505226 14.928446 -14.978921 5.1687264 -4.6566677 -2.8355138 -8.389215 1.411993 12.483506 -22.966425 2.3416092 -10.271509 -7.42867 -0.7881023 -23.697866 -8.491139 12.684442 0.55615777 19.012785 -12.885069 -13.554433 1.3160217 -9.145805 -2.758433 12.625103 18.359962 12.2508745 -7.533769 26.225452 -2.6825552 12.508773 -4.563854 -14.055418 -4.036198 -8.607393 -21.983713 2.070884 -3.0772462 6.94436 -3.6922712 11.346939 17.176542 7.9437947 11.73556 11.753592 11.139399 -14.301712 1.1640226 -2.2569065 -1.6320245 -8.958911 -2.9523695 -21.35215 4.1222095 27.531578 7.2604675 3.4256263 2.2897208 -2.8252873 11.30678 -3.8631697 1.979268 0.21638791 -13.45675 10.853003 -5.14154 2.7178156 -7.0836635 14.288691 4.9218144 6.518301 -13.535153 -3.2886724 0.9516863 14.757419 3.7791004 -1.490945 6.899024 8.384434 24.99251 -14.193685 3.8791025 9.87455 13.38269 -1.8291856 -2.0887744 -1.284549 7.0565577 -2.5497463 11.221943 12.114367 12.6830225 9.353278 -11.373053 -3.0722415 -18.348112 7.4043703 3.4020615 -0.14444534 6.948999 18.252953 -9.4334345 6.2310376 -19.487764 -3.4894414 2.4414394 1.2683281 -6.4930224 8.117176 13.703779 17.836906 23.669498 5.4672747 -12.631849 -1.2363791 11.108728 -32.54013 19.133898 25.614334 0.08539959 16.329737 23.534925 -11.901391 -10.273628 10.686582 19.161646 -5.584706 7.968719 6.1703677 29.268606 3.6208801 -11.479551 1.2063133 0.16410083 10.095121 24.858461 -32.844925 -9.250797 24.561533 -19.419521 2.7504761 6.734236 0.110092744 -18.197678 5.223329 -8.759903 8.947373 13.522978 23.45899 31.549093 -4.794326 -23.654058 5.509229 -12.594573 -14.460852 15.385926 -1.6529372 16.199944 19.321012 -12.385486 13.666913 9.673512 17.978695 -0.7113168 2.3625972 -5.48241 -1.9387329 31.503479 10.50613 -21.224232 -23.073618 2.9395995 2.0847814 -11.225829 2.2823586 16.01318 10.330899 -3.6390212 0.021460682 11.033902 15.271739 5.633033 27.817488 -1.1984478 -4.345034 -0.41246796 4.550335 6.206195 12.32485 7.8655696 2.7258072 -15.934045 -1.6063833 8.276288 7.716266 5.429998 -11.576772 2.7989666 -0.7436751 3.3349075 3.9790773 -8.168608 -0.36832452 9.31362 -17.241339 1.5922054 -1.7554201 -10.974637 -3.9228275 22.504887 -6.124492 -8.756519 13.454717 -12.719077 11.706788 -37.507515 4.403348 -13.372871 1.5004601 -12.673201 13.4132 4.3328714 7.9223256 -10.879839 -11.5443735 2.8574462 1.7087177 25.154396 -2.2773845 -11.158783 -3.0390167 -1.6227441 -3.70109 6.2397003 -6.051831 6.405271 4.6785502 1.6507896 -4.7947445 -7.115759 17.387045 13.982483 -0.92405427 -2.3903735 2.559342 3.7893763 -4.795073 14.216606 -17.852318 -12.182285 -6.965193 4.546646 -12.641022 -1.8051594 -8.955291 13.17503 -0.79382086 4.5742803 -9.9518585 15.646397 -8.901472 -10.563482 -5.1792016 4.937736 3.0633857 5.4265666 25.54596 -8.011296 -11.03745 13.8793545 -7.7149725 -9.681466 -1.1159703 -7.9737573 -3.2754285 18.483295 7.132164 4.713462 -6.414891 13.794017 10.132046 18.149607 1.915396 13.603479 -3.4739082 8.68642 -12.667683 7.685202 1.0097576 7.9961033 10.9819565	1,2-dioleoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups are both oleoyl. It has a role as a mouse metabolite. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-).
5747698	3.71846 14.6164255 -9.044874 -10.003211 -12.443999 -15.833096 -7.149996 2.409479 9.098216 7.6108336 16.69515 -16.660933 -3.4263234 30.088129 9.248783 -3.1069252 22.186378 -3.1133962 -37.07617 12.943637 -3.3425336 -24.669437 -9.4249525 -2.4070234 -6.4308853 -4.9273777 -0.34285486 25.756948 -3.0235128 -13.688106 3.2329202 -4.3958383 2.1412635 16.205091 16.375278 8.022273 -5.4265623 14.750916 -3.2808516 -2.8716486 -6.7511044 11.266678 5.881734 -19.012854 1.0404518 -5.442249 7.864984 -4.775286 1.5072287 18.00923 14.696806 -10.074022 7.5846524 8.486244 5.604623 9.847491 -12.734254 -0.43483737 -9.766278 -2.00624 2.639987 -5.88992 -8.213771 16.076534 -10.656662 -2.3612287 8.901023 15.985312 -1.0998328 4.385275 1.0711226 -0.14035538 -15.091106 1.25519 1.2104048 -9.3513565 -20.51184 23.7498 17.51683 22.894892 -10.384084 -9.304038 -1.6815355 11.618605 2.580493 -9.295389 3.5397727 -8.746553 22.535793 -12.815685 -4.014208 0.055331588 -3.8464744 1.975412 -6.219041 11.179786 6.6711397 5.344324 -4.984111 -3.722942 5.5001016 -24.621586 -24.654871 -2.903213 16.03479 4.8467364 -2.613742 -16.483404 -4.9557896 6.6263537 -13.009672 2.006312 -1.1679366 -5.5923824 21.82444 -8.350301 3.7205076 -1.7130349 7.9279175 15.207766 7.394651 3.3519373 -13.065545 -5.1200986 15.715454 -24.866669 22.306429 6.292656 -11.495904 12.381099 9.248461 2.8746018 -27.409863 10.648649 30.261475 10.672665 6.7261715 1.2539424 18.633238 27.948322 -10.073301 -6.98986 -13.889586 5.546453 17.627691 -13.449615 -13.024748 12.148882 -16.622307 -1.0652668 8.662221 0.67953664 -34.29118 7.1720824 -3.281528 1.9689829 19.815748 9.5137205 5.3081703 -15.270494 -15.032949 4.6593375 -11.111372 -5.3364725 6.7495747 -10.130491 31.664165 16.502687 -17.595818 -10.278043 2.5819588 13.213193 11.209309 -3.8934107 -7.288288 -3.7201881 12.301768 12.932554 -3.685996 5.921941 -2.0302477 -0.56365246 -20.757877 -5.4823422 2.6971433 -8.479118 -16.720139 10.299371 2.285228 1.4924054 8.693042 9.257901 3.7512593 -0.6372372 -3.6719704 -1.7795712 11.036812 -8.19129 0.39841536 4.1431355 0.64206123 -12.567202 5.0774727 17.77293 6.7261763 5.3698263 4.08245 -4.204238 11.336689 11.711487 0.26688665 8.814701 -3.717727 -6.724062 4.011284 2.8650844 2.5574741 7.35973 0.30201527 0.03437838 2.024352 -11.238088 -6.0334005 6.0456448 -12.184293 -10.576585 5.23732 -4.5643706 6.5354652 -5.5070877 10.068609 13.570002 5.6136003 -7.5355015 -4.185409 3.51142 -0.47261375 -3.7009826 -7.09974 -14.458781 -4.397323 -8.378721 -11.990267 -0.011946477 -0.6697624 -8.242389 5.3391027 1.7550802 -4.5181246 -7.334964 5.7680326 7.964403 -0.39861917 4.3398046 -2.0998151 4.0984397 5.7015986 -10.870618 6.7985973 -3.435514 -8.320327 -12.87709 -10.148446 2.4404216 -9.856995 0.7123885 5.865896 3.5724819 4.852048 1.6753296 8.975046 -7.1549273 0.74179554 19.032066 17.073128 -3.404827 5.0085235 8.594724 3.3925748 -4.9696565 -25.497215 -13.629428 -9.417088 14.329822 9.044133 -16.55145 -3.9918525 0.37766457 20.282902 3.86662 2.324 -4.7172127 26.492882 -3.5439303 -1.9386666 -21.83483 6.004403 -3.1807919 4.868904 16.61388	Polyketomycin is a carbohydrate-containing antibiotic isolated from the culture broth of Streptomyces sp.MK277-AF1. It exhibits potent antibacterial activity against several Gram-positive bacterial strains and is also found to be cytotoxic against a number of tumour cell lines. It has a role as a metabolite, an antibacterial agent and an antineoplastic agent. It is a carbopolycyclic compound, a glycoside, a member of pyrans, a carbohydrate-containing antibiotic, a member of phenols, an enol, a benzoate ester, a member of p-quinones and a tertiary alpha-hydroxy ketone. It derives from a 3,6-dimethylsalicylic acid.
90659837	-0.65136456 3.2515054 0.35012546 1.1796387 0.8922761 -11.629361 -0.50460845 0.9031968 5.347538 2.898674 1.6209807 -4.426452 -4.7984886 3.8221729 2.99678 -2.565375 0.42026585 -3.374602 -13.367883 5.8934298 -4.9111514 -7.230021 -4.765258 -2.9794385 -3.9794877 1.1902499 -0.16961299 3.2493625 -2.034891 -2.3964639 -0.68443716 -1.0657907 1.2766358 5.7733984 7.3309717 0.21364611 -4.3408003 5.341665 -0.15142623 -1.1247265 -5.273225 1.9618483 0.36301607 2.366329 -3.040121 0.2987848 1.3046613 1.0197653 -2.5510366 9.526108 3.1692758 -0.68104476 5.550238 2.111945 4.941529 1.6236138 -3.8678336 3.890653 -2.9545455 -2.2509649 2.840003 -2.790955 -0.22564422 2.0702002 -4.4402657 -0.053888604 2.5188048 3.040844 -0.2970287 -2.9498546 2.1144583 1.3727121 -3.8172073 1.1253719 -0.37623522 -4.038524 -8.292191 6.8613043 1.6448861 3.299419 -2.6335003 -4.5387187 -3.1782014 1.798047 1.1889613 -1.25597 1.9492213 2.4026556 4.4696207 -1.1595478 -0.39567474 -0.48779196 -2.2689376 2.1482384 -1.5406636 -1.1886091 6.9571586 -0.8306278 -0.48683584 -0.1314528 2.2715032 0.7570879 -7.3340254 1.3548148 4.694512 1.0694612 0.14856926 -0.75022197 1.4942734 1.5913901 -6.589272 2.4204154 2.3105206 -1.6871834 7.583412 -2.7875068 -0.6089791 1.8567079 3.754861 5.8969083 5.85927 -0.111963436 -7.6446056 -3.8719215 3.2924366 -8.092657 8.75662 2.4161088 -4.8566103 3.742545 1.375452 0.460186 -3.8962467 7.186435 9.298007 1.2179345 5.7525945 -1.9723556 5.545599 5.7758093 -3.5973952 0.07688579 1.3612263 0.70993 11.711619 -0.8573892 -4.718528 8.455645 -4.4607296 0.34311652 5.731318 0.11271425 -1.6901795 -0.82569826 -0.040780798 3.9104357 8.245746 2.8184617 7.425318 -1.2295188 -6.881382 0.32057253 -5.28804 1.6016355 2.6381352 -2.7112463 12.393601 2.7535834 -5.098193 -0.9402221 5.4751396 5.31852 4.603873 -1.745785 -1.2184783 1.4861335 7.2383356 6.254105 -0.20750403 -0.8955148 -4.994983 4.0806866 -5.2038374 -1.1233841 1.5359191 0.06221989 2.3897774 -3.9854388 2.5927718 -0.54461366 4.0804734 4.145049 2.2715838 4.168867 -1.0523565 2.1422374 1.8376137 1.0636522 -0.025642127 -0.046669915 -2.0478034 -4.334805 4.6781907 6.36593 3.9881122 0.9125399 -1.4583001 0.19166684 0.59571177 4.8818626 -0.827621 -0.5574476 -4.291804 -0.48218298 -1.656573 3.647101 0.009639345 -1.0457976 0.8024308 -3.3301353 -2.4042485 -1.8929965 -1.7519232 4.965687 -1.8130695 -6.3852863 -4.6163387 0.48426005 2.6794457 1.9756831 0.1810755 3.649514 1.7499619 2.5677378 -1.3344258 0.5017909 6.379518 -0.37095034 -6.272836 -3.0166564 -1.6038233 -2.6340063 -1.0850902 0.20326327 2.5034878 1.5161537 3.0560017 -4.273128 -1.262512 -1.3967814 0.72958636 2.415448 -1.9277105 3.4173949 1.2572291 4.3123975 -0.28437275 -7.7167907 -2.1666174 1.11169 -2.2886364 -2.7189898 1.9288168 0.015941665 1.4463054 -3.514965 3.319441 3.763214 3.2206032 1.8902295 0.5953716 -0.29937965 0.7333376 2.1276178 8.375358 5.72389 1.1113366 -3.8809755 4.4359474 1.8637732 -0.2301212 -3.4859033 -0.61298734 1.6117765 6.5554 -6.2584243 -0.3469398 -2.1722453 6.571956 2.2791858 4.602872 -4.7711496 8.786445 -1.0802652 1.6970086 -6.4023714 -1.3409768 -1.0118389 4.379406 2.543606	6-O-sulfonato-D-glucosamine is the organosulfate oxoanion formed by proton loss from the sulfate group of 6-O-sulfo-D-glucosamine. It is a conjugate base of a 6-O-sulfo-D-glucosamine.
11954209	-2.106513 11.976594 0.7349319 -1.694601 0.8716338 -22.06067 -4.2885175 1.0069561 6.7036557 4.579621 3.160497 -7.4659023 -8.261276 14.047161 7.3918724 -2.6156147 7.7216306 -5.187117 -26.123873 12.421336 -7.937352 -13.939325 -9.386995 -7.66323 -7.7450466 2.4959502 0.04115337 10.850997 0.65332174 -6.8159995 1.3359653 -1.3373816 5.464662 9.023759 14.459231 1.768599 -1.5866371 8.500454 -0.5435858 -2.304958 -11.348824 5.8222 0.781206 -3.3552608 -1.8659796 -5.0591784 5.308372 0.6746348 -0.28262922 17.927807 10.651295 -2.7667205 10.42105 1.5791937 9.555809 1.7355012 -7.361446 3.099854 -6.77067 -0.36989507 2.2206435 -4.774916 -3.3750577 5.8660097 -4.8119626 0.10925971 2.380213 5.3852963 -2.1104898 -4.3162293 0.42337683 5.6341534 -7.4449353 4.6599455 1.1651556 -7.482954 -17.817066 16.082846 4.3334417 7.287986 -4.5166883 -8.25198 -1.7260642 1.9606221 2.3674388 -3.3313313 7.0298743 -3.4616175 12.099178 -6.2938924 -1.7624795 -6.8100624 -2.0217173 2.2720253 -0.8325535 -2.8795633 5.8851666 3.0569923 -3.3492818 -3.5756629 4.7644267 -6.86934 -14.812137 -1.612321 13.068904 6.5749907 -0.9420118 -3.952123 2.4587564 3.694355 -7.560426 1.5262959 1.0176023 -3.9413373 17.76594 -11.526196 -0.96619344 3.250895 9.902837 10.109875 9.258252 2.2483282 -12.440362 -4.043503 12.440505 -22.09239 16.5854 9.362467 -11.560434 7.193387 2.515081 3.0652633 -14.891473 12.926475 24.112135 8.317444 3.048042 -6.5730205 9.379817 16.675312 -8.119888 -0.26597208 2.7530725 6.78133 23.750727 -8.557489 -7.715751 11.917964 -14.944876 3.426425 15.335162 -1.5699246 -17.551733 4.6199636 -2.3586855 3.7084754 17.033417 5.745135 13.616016 -11.911845 -14.490816 2.007173 -8.466493 -2.5475068 8.334398 -2.554656 30.09144 8.997811 -10.483571 -5.3470206 4.735723 8.47717 10.640652 -3.2368724 -0.42498496 -2.2575998 10.434371 8.665517 -5.747245 2.232977 -4.2435374 1.5739377 -14.896866 -2.7208068 3.2782395 -3.672679 -2.5779061 -4.5545964 0.7881172 -1.5934001 8.467643 1.5493872 2.4450026 4.4413133 -4.485258 2.7975109 5.476901 -0.3553717 0.3826934 1.878409 3.514867 -9.293741 6.068795 13.722831 6.2399826 1.158226 -4.0586977 -1.8851112 4.3243246 7.5059996 0.9799796 3.1642003 -5.1619596 -4.0522704 -0.29025158 7.8822317 -1.3242353 2.5226088 1.7470167 -8.18892 1.5863439 -10.498516 -4.353268 4.143836 -7.463725 -8.776729 -2.045477 -0.4783507 5.8796983 0.116180636 3.4330657 8.611017 7.299284 0.27729475 -5.5231266 -0.87022126 5.7427697 -0.10355167 -9.720212 -7.426627 -4.0332823 -8.520979 -6.8836417 -0.55257076 6.263511 -0.423552 4.2284875 -5.6761665 -4.7524567 -2.155949 4.5584183 9.185548 -2.3783622 4.085394 2.3633766 7.585246 4.232214 -15.362942 -5.039823 -1.1924877 -9.093565 -6.319763 -3.0920842 2.053997 -5.775986 -4.1015887 3.8631415 3.5736506 7.223284 3.2401757 3.3764524 -2.7084455 1.3450261 8.021042 19.580332 7.8705025 2.5113425 -0.8325407 5.090204 3.9969537 -8.260897 -9.978206 -3.5370467 7.661417 10.2424555 -10.211863 -3.3029084 -5.4015265 16.496042 3.6537068 1.7452961 -3.2898912 20.050014 -2.6418936 4.7147045 -15.202268 0.9467994 -5.09419 5.8229284 7.8577375	Flavanone 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside] is a flavanone glycoside that is 7-hydroxyflavanone attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is a flavanone glycoside and a disaccharide derivative. It derives from a 7-hydroxyflavanone.
6971047	3.3222067 2.0624735 0.5254193 -1.6524602 -2.748008 -2.0060024 -1.4956875 -0.24513087 -1.1158445 1.5422819 1.9731073 -0.83402926 -0.30649656 -0.95663667 -1.1116242 0.27900225 2.0062094 0.6211192 1.6484344 2.387463 -2.501474 -0.29675102 -3.183627 -2.453339 -1.4310147 1.2847757 0.7387816 2.4772825 -0.44565448 0.015285164 -0.10787782 0.08050597 0.6595114 2.0615942 2.8028839 -0.9063649 -0.10243808 0.2558565 0.19656943 1.9462757 -3.0939455 0.3729715 2.4933558 1.1930506 1.4920295 0.5581081 0.86800957 -1.6174827 -2.0942757 -0.19351785 2.597235 -1.3179119 0.22924364 0.885614 1.1673338 2.0831568 0.7937335 1.2617952 -2.095606 1.0195644 1.3661644 -0.60899436 -1.7420007 1.9325125 -0.1299922 0.21881458 -0.16699822 0.7933838 0.8599051 -0.6073569 0.15328115 2.3666935 -1.7729702 -2.1303759 -0.611416 -2.8422456 -1.6685765 1.3566465 1.3006104 0.7967611 -1.45226 -2.7290618 -1.0787152 1.7995996 1.6430634 -2.5607822 -0.31409553 0.48076272 2.4701486 -0.8242552 0.2286235 -0.23826444 -1.8547312 2.227783 -2.2286382 1.8160808 -0.7764959 -1.3931748 -1.0818068 -0.9518633 2.800226 -4.1217837 -2.9978573 -0.65829027 1.2431557 0.001911208 -2.6453466 -2.4913716 -1.8870152 2.8463216 -0.41471997 0.5379592 1.112348 0.75899565 3.102717 -3.2089746 0.5227308 -0.48589996 2.0554028 1.1749706 0.81111354 -0.67782354 -1.1472961 -1.4911208 1.9651965 -2.601042 3.6390557 0.788956 -0.2804148 0.661759 0.6298138 0.51222897 -3.7523441 2.1887574 3.2377305 1.5524998 3.0285459 0.7401247 3.0699685 1.1303375 -0.29560435 -0.99585414 0.98127204 2.2629013 0.7018192 -1.6047479 -0.80333614 3.3283796 0.5238755 1.3861889 -1.4077107 1.2873654 -0.8180525 -1.9200286 0.7480229 -0.6899697 2.619915 0.17680632 0.8909561 -0.712807 -3.5368977 0.04811492 -2.449198 -0.67073923 -1.9190944 -3.3763692 3.8315167 1.1471283 -1.5406225 -0.33424217 -1.7454374 -0.7548117 1.5009185 -0.17239095 -0.29349992 -0.49738708 -0.9763031 3.161081 -0.105857894 0.66712916 0.8526109 1.0326684 -2.2056277 0.29251313 0.5746163 -2.092968 0.031093793 -0.045917332 -0.014349215 1.1631185 2.8290577 2.1712468 1.7994474 0.07764062 -2.6336572 1.2215251 2.0394447 -0.53705287 0.4040837 0.4752214 0.37689066 -0.21480313 1.6165822 3.3269587 -0.08002432 0.7064313 1.3794398 1.7868816 -1.0773165 3.597518 -0.066943765 -0.58344567 -0.33586216 -0.04041786 2.7647169 0.3594907 -1.2137905 -3.6879656 -0.9001742 1.2699438 3.2590096 -1.4376516 -1.3183138 -0.16360727 -0.955901 -2.051299 0.68425655 -0.89130497 -1.9086144 0.49879533 -1.7361449 0.07793915 0.5107621 -0.32385457 1.4611883 1.50221 0.38494518 0.27279648 0.28548577 0.2821839 0.74971825 -2.2114198 -2.4780002 0.60485834 -1.6474336 -1.7398442 1.1614659 2.6446862 -1.5414529 -0.57123256 2.3470325 1.5802438 0.21595801 0.8021703 -0.2653853 2.082748 2.5458913 -3.6414587 1.3035681 -1.0289448 -2.1393235 -0.028921202 -0.77336955 -0.43796587 -3.2148292 -0.6977682 -0.68242115 0.16004029 3.1421263 0.8863925 -0.39251575 0.7393026 1.6221496 2.833457 2.3950791 -2.069937 0.33897936 -1.7244264 -3.3279047 -1.2123635 -2.3089128 -1.691659 -1.9260703 -1.340683 0.42180854 -2.9271395 -1.3496541 -0.86392885 1.6612724 -0.18709616 2.9338393 -1.1687374 2.4824965 0.07142928 -0.44699836 -3.3414483 -0.31400645 -1.6920619 1.754086 1.4974229	L-proline zwitterion is the zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH. It is a tautomer of a L-proline.
53479639	7.4094243 14.879056 4.7113476 -13.421367 3.9303083 -12.496237 -8.224717 11.7348385 -10.896192 10.408686 16.185513 -14.568621 5.2028513 -4.0007524 -2.3782403 -8.080231 3.029044 14.105495 -23.234442 1.3129449 -8.947238 -6.134421 -0.60589206 -24.972984 -8.726465 13.741694 0.39861023 21.931 -13.142987 -12.87761 1.6231396 -9.929018 -4.146993 12.105374 20.70672 12.356612 -7.736939 28.039188 -3.7051835 12.033114 -3.0943182 -17.38719 -4.0562863 -7.927538 -22.797186 1.8738942 -3.2189262 7.272873 -3.0599878 11.954377 17.208174 8.271664 13.817026 12.074053 10.160363 -16.51045 1.456515 -2.6813338 -1.3021677 -10.052484 -3.1948159 -21.497944 3.326608 28.155577 9.9402075 2.495086 1.2883006 -3.6079342 11.854384 -6.3933268 2.2434602 -1.2812775 -13.2636595 11.874486 -4.683287 3.981967 -7.0025115 16.452429 6.16407 5.6673265 -13.69333 -2.2385087 1.4506195 16.415518 3.4100432 -0.59450823 7.0429034 7.1881514 27.697832 -16.088255 4.3625116 11.426316 14.876465 -3.5953667 -3.0289724 -3.0654297 6.0784082 -2.3243299 13.152894 14.097 12.770596 10.158815 -11.637909 -2.339242 -19.490662 9.552742 4.567338 -0.3581725 9.183275 21.055664 -11.261274 7.864681 -21.027365 -4.356028 2.9374855 1.3014369 -8.583637 8.765023 14.097123 19.283314 27.178337 5.895952 -11.278127 -0.16455072 12.305331 -36.837315 20.117712 26.711102 -0.4307972 19.83364 25.083498 -15.196378 -9.91428 11.470396 19.276236 -6.415466 9.519211 6.229079 29.604542 5.342276 -12.311197 1.4805967 0.89910656 10.479716 24.302418 -34.314808 -9.980058 27.049576 -21.80474 2.4721515 6.656611 0.6754187 -17.915726 5.1928816 -10.613819 9.27381 12.721743 24.527054 34.1596 -5.134402 -24.69975 6.282754 -13.673561 -14.746296 17.94752 0.33309892 14.230298 21.004639 -12.412027 15.206253 10.356428 18.880789 -1.45859 2.633236 -4.926702 -1.8700438 31.324783 10.1375675 -22.508692 -23.243114 1.956034 3.7357237 -10.0598545 1.1353532 16.904222 10.101261 -3.3587523 -0.19649145 11.054844 16.453505 5.4941344 29.128628 -2.5080156 -3.1468923 -0.03690678 5.721091 6.440587 13.313054 9.337432 4.4046135 -14.768304 -1.689624 9.07049 7.5074806 6.5804725 -12.896613 1.1900907 -1.4788195 2.1061392 2.7627208 -10.279619 -0.30210298 11.175415 -20.326584 1.2941953 -2.522986 -9.857662 -5.7760596 21.184278 -6.8603687 -8.688114 14.61297 -12.698351 11.399729 -39.27432 4.7276177 -14.275269 -0.056256562 -12.138935 13.374024 4.747725 6.6541133 -10.418889 -11.46855 2.9186847 2.4700866 27.47743 -2.4511642 -12.239686 -3.0979793 -2.2659576 -3.8694437 7.054207 -6.1179748 6.8740606 6.815717 2.293528 -4.1173043 -7.029279 20.083147 14.876996 -1.4800638 -1.6504366 2.5469303 5.4199176 -6.626367 14.798176 -18.299664 -14.676041 -9.029245 6.0749974 -12.404393 -2.8292513 -10.135195 14.606283 -0.7278974 4.912716 -11.223032 16.278717 -8.184252 -11.670505 -5.356573 4.6850986 2.02171 3.8820028 28.61328 -7.9731026 -11.238575 15.743693 -7.8852105 -9.546886 -0.44763374 -9.520873 -4.116393 19.013893 9.020613 4.9234633 -7.5844154 14.114576 11.731755 16.579386 3.5368686 13.569996 -2.5011928 10.8434515 -12.283038 8.355911 1.429707 6.3872313 11.035282	1-(11Z)-octadecenoyl-2-(13Z,16Z)-docosadienoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as (11Z)-octadecenoyl and (13Z,16Z)-docosadienoyl respectively. It has a role as a metabolite.
21319	-1.5945644 4.860847 -7.565409 -3.8597083 -0.8052063 -7.9783754 -6.1553454 1.980532 -0.4669798 1.7014334 5.6827626 -7.981724 -2.0190806 7.320927 0.50805324 -3.8411324 6.869891 -1.1422338 -12.49708 6.839168 -4.8966436 -8.978287 -2.3153198 -4.488766 -1.2735456 -0.6462306 1.0599551 5.3098497 -1.1157331 -7.403115 0.39533776 -0.4756478 4.6682143 10.387491 3.6074026 7.5766206 1.7650143 1.3215181 -1.6612796 0.30727464 -4.446507 3.6529734 4.322698 -4.5580516 -4.9404864 -1.7698901 7.754003 -4.5707555 -0.74007004 3.1195467 7.1729326 0.8293456 6.892989 5.695007 0.04976216 4.142316 -2.1207151 -2.808095 -4.6297703 -2.5535412 5.0056806 -3.0938847 0.825945 5.5420637 -7.1955285 2.573612 4.3136373 6.2261868 -3.420317 3.87963 -0.30635822 2.7930653 -8.026064 -4.7658505 -3.598154 -5.068587 -5.525657 6.740698 10.754274 10.426127 -0.0921852 -6.5864897 -0.5146306 5.116365 1.0091066 -1.7441647 1.8733222 1.3343754 11.204554 -3.3771803 -6.725025 -5.3659844 -1.2963562 4.8978662 -2.844746 6.422208 2.5878537 1.878575 -6.480479 0.93344563 3.1317985 -10.642467 -8.788836 -2.56671 5.80757 0.6918033 -1.9756072 -2.8689196 -2.6496263 4.570289 -4.4679317 -1.100458 -5.2125077 -5.495487 6.199245 -6.8547583 4.318065 3.7274384 0.9977206 8.534884 4.021062 -4.5036244 -5.971527 -1.5460279 9.0956955 -7.778298 12.900584 3.854764 -1.3595482 5.151817 6.454072 1.7386454 -13.268473 8.928487 14.016965 2.4490957 0.7566869 -2.53483 8.145719 8.708122 -2.1614366 -1.9070144 -2.4858255 3.583175 11.868537 -9.875785 -6.859025 9.102389 -8.525805 -1.3456808 6.9212966 -5.0129614 -11.231428 3.541909 -0.025828151 -4.6507354 10.152869 2.8090022 2.0816917 -10.464226 -5.513484 -1.8705858 -10.448022 -0.90726584 1.3334191 -6.4063077 19.49172 7.019617 -6.3452506 -5.70841 -1.0180086 0.3435611 12.649391 -0.1939131 0.968554 -6.202985 7.328129 5.6550136 -4.6067967 2.4089975 4.73668 0.17505868 -6.0429053 -3.4609234 3.742038 -1.1690027 -7.452551 5.7517443 1.1681263 -0.2208458 12.99633 -0.33062208 1.4172256 -3.0793097 -2.8365161 -3.4542408 3.9847498 -1.947851 -0.6472046 0.27791855 0.81882197 -8.822515 1.3183606 7.3555093 -2.2653995 2.8745475 3.306814 -3.0919945 6.891542 2.6170788 1.8371134 6.2404513 3.8702724 4.189378 7.2689276 4.5061893 -3.5033298 1.7235985 -3.7640553 -0.7976056 4.48453 -10.302314 -8.608101 -2.0801075 -8.919282 -3.106052 5.841344 -4.342184 0.47000855 -0.9483308 3.7522025 9.825847 1.1181666 -2.9749393 -1.2050667 2.4231687 -1.008282 0.82395756 -0.11661594 -2.033848 0.7298765 -6.0277853 -6.7776556 2.763192 -1.2627578 -3.9345944 6.991074 2.6410663 -6.7150187 -1.831334 5.9025955 6.85938 1.26429 -1.7307495 -6.2231274 2.6276267 6.964815 -4.0519147 3.2366664 -8.018864 -2.2497346 -4.6582074 -6.6895423 4.2583117 -6.6100483 -2.5404282 0.4326263 4.041946 3.9839842 3.81993 3.779627 -1.8738015 4.0342464 9.810242 11.1738 -5.293941 1.1227163 4.286553 -3.4572556 -1.7604542 -10.222415 -3.8578823 -1.9373984 8.04363 3.7744863 -3.201995 0.60450494 2.2018108 5.4114137 -1.0887437 7.07304 -3.4882627 9.647793 -3.314133 0.8943259 -12.193368 2.4350948 4.8569455 2.5717833 5.6678205	Flucloxacillin is a penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side-chain. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a flucloxacillin(1-).
71668397	6.9122157 19.466806 6.6015368 -12.411155 -0.06147039 -20.631708 -7.955159 6.756797 -7.1649113 12.5500145 18.944191 -14.316181 2.232568 3.0668194 2.1756575 -7.357216 8.403819 9.523917 -31.504492 6.8946533 -8.829256 -10.947368 -2.4788673 -21.642525 -13.884793 12.714202 3.1433864 23.017405 -9.8802595 -14.24016 1.0110383 -10.5383005 -4.778128 13.809956 30.107906 12.166884 -5.0065365 25.5673 -0.9842564 11.603852 -6.3975234 -15.796785 -5.3261223 -7.358646 -20.608517 4.467851 -1.5342602 8.272106 -5.7561426 17.824661 21.349714 8.389505 18.174097 10.38797 15.829862 -13.324415 -2.5142233 3.3857732 -3.4044864 -8.916447 2.1462722 -23.245722 0.9102893 26.93245 5.0307393 3.0090241 4.4599533 -0.3833815 10.364498 -15.333276 4.6905804 0.20137173 -15.156497 9.650536 -3.110408 2.6287673 -14.112051 20.178833 6.9838004 5.9827104 -13.314818 -5.007278 0.37644935 17.701557 4.8462977 -1.0177035 8.241322 5.7148294 26.085392 -16.994408 4.5431356 6.803703 14.387285 -3.2674353 -4.025279 -3.162263 9.212976 1.2183527 9.815588 8.106819 14.465455 6.456748 -16.793612 -2.6836562 -12.997771 10.006428 1.6387458 1.0530498 9.426042 18.171246 -13.457335 6.771625 -17.733776 -6.5556483 6.6976833 0.19125381 -12.778995 12.7211 18.253162 19.633646 30.398674 3.1608005 -8.309928 -1.5839287 15.945744 -42.713387 24.479668 29.783262 -9.450588 23.715 20.74446 -11.376284 -13.734677 13.408019 26.996746 -4.7134733 10.869297 0.8615448 30.719492 12.423805 -11.699499 0.8011966 3.7923431 9.139191 29.456604 -32.639534 -10.421692 27.906994 -22.638718 1.055965 7.524933 1.1219118 -22.903347 5.1039166 -6.371143 8.263517 15.264717 23.657337 37.746906 -8.274265 -29.45354 10.045702 -11.44804 -12.156428 18.874315 -0.7893807 21.428751 21.766878 -15.859183 12.635028 11.060896 21.847769 1.2087379 4.087555 -3.599898 2.0830085 30.09094 12.361484 -17.271048 -15.754793 -3.5717654 5.228247 -13.479051 1.0120816 13.716072 4.2907567 -2.2129393 -4.179023 10.002815 13.067223 6.229388 28.169638 1.5582888 -0.6887442 2.281624 9.243092 10.200846 11.449248 8.578544 5.1395717 -7.9202447 0.267877 9.112742 9.330551 9.086653 -9.142539 0.8607249 -3.2572393 5.4460773 5.039425 -7.921461 1.1610161 7.8706017 -18.272026 0.38570365 -1.6154423 -5.1559 -7.7580667 20.782747 -9.934393 -8.914575 14.025727 -12.175696 13.128621 -34.52145 1.6911405 -17.057392 -0.7374239 -7.815422 11.485203 8.64524 6.4774566 -5.1321707 -10.012624 3.323216 1.4771713 28.831642 -4.72815 -17.497107 -8.649852 -5.2882457 -3.7864623 4.1245747 -6.2988167 8.025693 8.500548 -0.72067976 -3.930188 -7.245265 19.089506 15.71153 1.1137613 -4.8769536 5.267228 10.67726 -2.8518703 15.104004 -17.876274 -16.923098 -6.0738077 4.131639 -11.759551 -2.3355298 -8.628686 11.57155 0.3229452 9.579339 -7.48599 19.131317 -7.4741316 -9.844664 -3.7473643 2.7193668 3.2185225 7.5540376 32.79062 -5.365999 -9.123967 18.589323 -5.1467147 -8.228753 2.5825973 -8.699579 -1.06916 20.472326 8.820863 1.7898643 -13.20698 16.149448 13.7368765 14.114856 1.5285096 19.574076 -3.4038873 11.075437 -13.621243 5.3162966 -0.23949021 8.021268 8.666732	1-(10Z)-heptadecenoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) in which the 1-acyl group is specified as (10Z)-heptadecenoyl. It is an organic molecular entity and a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-(10Z)-heptadecenoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol.
86289193	5.558067 8.408387 2.7910523 -8.919088 -1.1929065 -6.43516 -7.361452 3.7678685 -12.9949875 9.2547455 15.578599 -9.180573 5.644502 -0.5911155 0.43909433 -5.7082214 4.0951033 9.19861 -13.789119 1.0309379 -2.7854526 -2.1973634 0.9408019 -15.144409 -5.6751933 9.514828 2.3625548 14.993109 -7.1943536 -7.9006553 -0.25618553 -8.71713 -4.155806 6.2574315 16.340832 9.737071 -2.379084 15.906132 -1.3582847 9.906855 1.593759 -15.278078 -2.0232697 -1.9815365 -12.390924 3.6584446 -1.5331774 2.70555 -3.7988765 6.066161 11.909788 7.786098 10.76517 9.195243 4.397772 -9.501619 -0.64236796 -0.42385286 1.0465865 -5.3012333 -0.11166239 -14.174741 -1.7571487 17.498829 6.7595286 1.4401939 1.1813159 -1.4214792 6.637886 -12.470602 4.633831 -3.9751086 -5.846789 3.6537182 -2.5680802 4.1843386 -2.5984104 10.659771 4.938409 2.5460699 -6.7417994 -0.31536752 3.3106265 14.1269245 2.9657736 -0.59878224 -0.79627097 1.2564216 14.502246 -11.32731 3.2949793 7.1238894 11.09449 -4.201745 -2.6748662 -1.9525273 -0.35297966 0.85918266 4.4327536 7.9043045 6.5855436 3.3792648 -7.459818 -1.3794569 -12.958003 8.982443 0.7758042 1.3148549 7.396535 11.140008 -6.7241917 4.8777504 -14.95892 -5.7727942 -0.6876372 2.2551334 -8.208074 8.930758 9.75439 13.446485 20.518744 1.6217686 1.5749931 0.518991 10.956616 -25.504206 11.296293 18.014833 -4.3377385 13.379124 15.230333 -12.51269 -5.5448685 3.5691257 10.510769 -5.68151 6.5320807 0.6496234 16.799717 3.7038672 -5.806768 0.99727166 3.8170884 6.8002543 13.038437 -21.492262 -5.9823112 14.813333 -10.913048 -0.7147431 -0.037283704 -2.1252801 -12.833407 2.8420436 -5.155059 3.4189327 1.9043087 12.503146 20.132292 -3.0203702 -15.2395735 7.654239 -3.364256 -8.510625 13.488041 1.5328255 2.894935 14.984493 -5.1782293 9.542758 1.7183969 10.196594 -1.6327754 4.426417 -0.6843092 2.3179095 16.772772 4.0247774 -12.026984 -10.881663 1.5048125 4.050222 -5.666362 0.48886484 10.720027 3.9596071 -5.124618 -1.4063267 6.8946953 11.609698 2.7729645 16.618917 -1.0029539 -1.7608768 1.552885 7.0178804 6.5223713 7.6847305 8.717106 3.3778775 -3.815527 1.6911379 3.9183064 1.0932311 4.460264 -9.468765 1.380708 -4.897533 2.8823638 -2.6776936 -7.032963 2.436359 10.242569 -14.34521 4.9289136 -5.9325676 -1.878705 -9.0756 9.433819 -6.1040034 -5.7287564 12.8959675 -8.90132 5.5226364 -24.781645 6.5255594 -9.959924 -2.9450436 -8.213165 8.615243 4.9638042 2.3104453 -3.647739 -7.3398647 3.4501762 0.5681731 15.799884 -3.339867 -9.537918 -5.095648 -2.691775 -3.1830215 3.1097257 -3.4970086 0.91696113 6.884771 -0.761418 0.21110661 -6.128606 16.82172 11.987188 0.8351109 -2.0859437 3.1674752 5.2630477 -7.034416 12.919719 -6.2875857 -12.607101 -8.669375 6.078538 -7.202621 -4.0620947 -6.207808 4.611211 2.4318202 6.968298 -8.042043 12.453909 -3.6842122 -8.53677 -3.5834332 1.2998407 4.5358267 -3.2455764 17.97947 -1.734567 0.4032279 10.995867 -7.6675835 -9.95071 6.0050254 -6.0703034 -0.012782805 11.170524 10.8318205 2.7646623 -5.870611 9.339825 10.623518 8.978832 3.5614152 7.101335 -0.5763744 6.2736077 -3.6051211 5.579714 1.0043257 2.7956164 3.729517	(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid.
118796880	6.220924 8.843934 2.518228 -6.7800846 -4.0552783 -6.6903896 -7.5687423 1.2000067 -12.304243 9.524486 16.504725 -6.058024 7.256616 1.9738762 2.4047706 -5.7507687 7.287221 6.1360393 -12.704874 4.1357903 -0.9596138 -3.165636 -0.3641584 -9.392039 -6.9016614 5.154829 5.205246 13.671363 -5.1367764 -7.7329907 -1.9598199 -6.9673133 -4.6723375 4.6879487 15.983643 8.138579 1.4777677 8.221038 1.4574659 7.2490125 2.6319983 -8.8237705 -1.3866976 -1.1292882 -7.669853 5.1445084 -0.008124515 0.3768965 -4.786255 1.963511 10.221308 6.4407215 6.9318447 6.966403 1.8814822 -4.6490893 -2.9735508 0.9047962 0.88050246 -4.37204 1.3509119 -7.847316 -2.57652 11.116549 2.1191614 1.7825707 3.5739 0.51936126 6.5840893 -12.557177 7.1329455 -1.2743261 -5.5588636 -0.59647477 -2.2402744 2.9121401 -5.5864305 8.387642 4.7191663 4.1303043 -3.582986 0.24796627 2.2249308 11.960161 2.882287 -0.99662584 -5.271511 -1.1131833 9.423026 -8.042182 2.590278 3.9018302 8.699084 -1.8364426 -4.2075267 -0.3555706 -1.1518635 0.46064195 -0.906712 3.015841 4.7177124 -0.5638467 -6.0069246 -1.8913583 -8.329114 6.1411257 -1.4298466 -0.6893973 5.2866907 6.784298 -4.6191063 -0.09597333 -13.432652 -6.4288645 -1.1219207 2.800886 -8.576099 8.941626 6.623115 9.659672 15.190232 -2.347269 6.8301187 0.58723825 10.657804 -19.917849 10.548667 13.975909 -5.667843 11.031208 9.885964 -8.48745 -5.8224616 3.0468433 8.194399 -4.6638827 3.8880289 -1.4024136 12.82725 5.9475255 -0.99845445 0.2595359 3.8141217 5.6997766 8.630083 -16.48304 -3.9268925 9.6903305 -6.29426 -2.5585918 -2.8681715 -2.224203 -10.95803 1.4505566 -0.361566 -0.3391689 -1.5892322 8.099021 14.408306 -3.7838607 -12.6978035 8.416541 0.6917506 -5.277652 10.54777 -0.24757063 1.352786 12.3104515 -4.2255316 5.0797606 -1.6080213 8.548163 -0.48795855 5.407922 -0.28303397 3.2740068 11.843484 2.8839073 -4.69805 -3.8453407 3.017907 2.6006546 -6.2636094 -0.6972352 6.7838063 1.2771574 -6.722895 -1.2038673 2.4508977 6.882266 3.253253 11.496767 2.6815603 -2.39773 3.2718349 7.6772895 9.445893 3.1123333 6.484146 2.8849618 0.62087125 2.3660023 2.2103398 -0.28321588 2.8752687 -5.581832 2.0981288 -6.433254 4.7525754 -3.3565233 -3.8050241 3.8737023 9.238541 -9.318712 6.723711 -5.3678036 1.8401767 -9.988256 5.34156 -3.3935618 -3.1385539 12.088918 -7.8464665 3.7169867 -15.929193 6.5389 -7.848132 -1.9033949 -5.0395813 4.7818885 6.1171584 2.431441 -0.23369196 -6.200141 3.6312404 -0.7175319 8.907776 -5.7972283 -8.369341 -8.530183 -3.001068 -1.2716464 0.9458588 -3.6193516 -1.1377473 5.3542886 -3.6205416 2.282088 -4.6818085 12.695434 10.1387415 3.1759057 -1.4604461 1.607347 4.115786 -6.3671613 11.72519 -1.1784425 -9.4610405 -7.959085 6.1536937 -6.3939333 -4.9907727 -4.6537175 0.4931998 3.7741847 9.497991 -3.113056 9.296778 -2.94222 -6.095588 -1.6953422 1.9912834 4.1799636 -3.431229 12.518172 0.7732913 4.102003 6.7758517 -5.4116554 -9.27302 9.513987 -4.634369 2.6518424 6.6975627 9.036192 2.263185 -4.9700327 7.0343966 8.179872 5.9486537 2.6974158 3.3954482 -0.8936777 3.6231434 0.14773585 1.5778472 2.3016212 2.0026302 2.1055446	14-oxo-DoHE(1-) is a polyunsaturated hydroxy-fatty acid anion that is the conjugate base of 14-oxo-DoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion and an oxodocosahexaenoate. It is a conjugate base of a 14-oxo-DoHE.
643975	3.4488797 25.387293 -2.5722907 -5.1446776 2.1445057 -21.676163 -12.292478 14.1578 9.827198 7.212073 15.286553 -22.786156 -4.284902 27.784853 6.7701864 -4.8676243 5.940372 -0.92003864 -38.016544 13.561157 -16.0298 -13.847621 -15.821123 -9.67891 -14.107723 2.7270095 -2.9265285 15.145375 -3.7558243 -17.369389 3.78688 1.5590594 4.8736343 14.070625 18.51827 8.075704 2.0553925 11.933079 -0.79805756 -6.0039935 -7.9668 5.0109496 -4.411189 -10.761275 -12.708425 1.8131703 10.510111 1.2618592 2.5341425 10.264301 17.7769 -4.0245647 8.178271 11.82541 10.396701 -5.9399905 -0.51538384 -6.048375 -11.845523 -8.669586 -1.1780823 -8.341269 8.317825 9.813676 -9.578552 -2.4786644 3.478782 6.027356 0.23657525 4.0554895 4.2674103 4.998254 -15.966472 0.9217323 -4.903234 2.872764 -16.021687 15.917456 11.189757 11.973614 -3.6914332 -11.630667 6.1119304 8.251945 -3.8811991 -1.0668021 14.238151 6.134665 16.409521 -14.473286 -7.4612613 -9.561994 4.8206744 -1.997031 -2.8825452 7.11838 8.717907 -0.036504667 -1.034792 2.098173 3.4812675 -3.155469 -18.432222 -3.0031993 8.403634 -5.2956476 4.408287 1.389027 2.4990373 13.106345 -11.795375 -5.6451025 -8.839167 -7.7355766 22.031744 -6.346041 -0.1225677 3.073975 15.375095 14.020714 15.803128 -0.3497911 -30.083342 -1.96132 14.799671 -16.65231 29.59664 14.311173 -4.7954683 14.8173065 9.998487 5.7904797 -22.296795 13.01807 32.942596 2.1451657 8.161444 -1.4264262 22.820053 20.163956 -2.228366 -7.6605086 -0.6752328 14.082461 26.205622 -13.886893 -7.132622 22.837612 -20.879095 1.8825629 17.836533 1.4252876 -35.300392 2.0083284 -4.2820582 2.724636 20.748127 16.46626 14.608078 -14.805727 -7.344993 -1.2268199 -25.038286 -7.8837676 9.5129385 -14.3396635 32.58137 8.351391 -5.2327156 -0.67178535 4.263595 2.2724705 17.85498 -11.433543 1.0659451 -3.7845466 17.495972 6.773967 4.613702 3.0288374 -2.0554225 -2.3706348 -5.8053784 -3.6914651 14.358296 -4.5462933 -1.1819592 1.3297914 1.6135213 -4.9050303 18.931143 5.8848753 -0.9183047 -5.6170793 -5.9661283 4.2801423 -3.836365 -8.455742 -5.041078 -4.581801 1.6584011 -8.661077 8.73932 12.255629 7.147691 7.654298 -1.0141163 -10.350785 14.783948 9.551706 7.2008758 9.609318 2.4036734 16.093252 0.9691297 12.739729 2.1064696 13.947476 4.8457184 -6.7868834 -2.7026024 -25.85748 -9.642185 2.1442907 -16.847658 -10.422449 1.8586178 -9.77347 3.6567533 -7.6208467 -0.3191947 15.20662 -0.10498148 -3.144368 -2.4284415 -2.7604187 11.644297 0.7511198 -0.75697875 -5.7112594 3.6689596 -14.494008 -8.3815155 -4.363621 11.852849 -1.0449032 3.4521227 -3.6580546 -2.28826 0.2584511 11.204805 9.350117 10.241859 4.0054235 -2.4283113 7.1482472 0.8173138 -18.409868 -5.8301525 -6.5085115 -1.5953032 -7.052645 -7.3251486 8.080278 -4.1117554 -0.15125786 2.1290684 0.80217385 2.3902388 0.89129937 5.1328783 5.017187 2.7184577 -1.0347695 27.009066 5.2780023 6.3017845 -9.022122 0.83403355 2.4524295 1.0923178 -10.882915 -4.4026766 5.8898883 12.569789 -12.118276 -2.059092 -5.1341186 10.020341 -4.6216135 4.2858124 -3.3956842 19.002893 -15.112638 1.7307358 -13.811354 -6.459779 5.8222585 0.8424093 6.1356316	FAD is a flavin adenine dinucleotide in which the substituent at position 10 of the flavin nucleus is a 5'-adenosyldiphosphoribityl group. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite, a prosthetic group and a cofactor. It is a conjugate acid of a FAD(3-).
40469185	8.831026 4.610184 1.5538101 -4.719014 -7.108994 -4.603262 -5.750644 -1.8301064 4.9175954 11.160126 12.521648 -9.621908 -4.1999865 15.454144 4.9330125 0.2992226 17.916397 -3.9564505 -9.899636 6.7535453 -5.2002883 -17.332205 -12.171356 1.5085715 -11.496241 4.8072944 -0.5776587 18.745724 -1.2314701 -10.454538 2.7384334 1.5224907 -3.0636988 7.408959 15.122141 -0.83139896 -2.0960655 7.9690924 -7.1853833 1.3170156 -9.377502 5.1745105 21.918251 -4.226868 -3.024416 -0.6926693 0.9021159 -0.33282846 -4.721116 4.694753 9.00143 -9.542522 5.8167305 0.81154466 2.5152366 13.764722 -0.0047147125 12.792348 -1.444124 -0.9267297 11.884739 -10.757207 -4.6529946 18.672869 -6.219174 -5.7267833 2.5392635 3.7813396 2.442017 -5.642137 -8.066519 0.3223102 -11.185104 -3.5977504 6.438734 -5.8350124 1.2867491 14.303056 4.1668386 6.0376277 -4.6874523 -3.66842 -1.4973122 10.246006 4.3072243 -6.4080544 4.1682324 -6.0053425 13.725315 -2.830595 6.9408956 -1.4827774 -6.7149806 3.778393 -0.72960955 7.956522 -0.42131573 5.6071396 -10.247497 -3.9454775 2.2488244 -13.896439 -7.152159 2.4048214 5.665708 8.416637 -9.231216 -13.564316 -4.158062 12.511383 -10.962994 8.490878 4.624227 -1.2669858 11.691982 -6.673879 0.2820453 -4.0768876 8.143549 11.799902 5.210616 5.864167 -6.031777 -2.9708874 13.151125 -15.190262 11.00018 4.104765 -3.714744 10.453422 -0.010688992 2.1673832 -14.391925 2.6702137 12.47641 7.6372814 4.9773545 2.822243 15.672822 9.626354 -9.071309 0.9858262 3.2979488 6.5270934 2.7731025 -11.557724 -10.117947 6.773926 -4.151005 -0.06676079 -8.271872 -2.4278765 -8.840102 3.4209018 8.496504 -0.6492836 6.4880013 7.473567 11.537106 -4.956565 -5.66074 2.7630243 -8.101614 -4.6957254 -16.568535 0.56917953 12.90453 2.4271631 -8.461904 -4.4911146 4.295354 8.572911 -0.3383107 0.6039023 -3.7456675 -3.687498 -1.41259 9.537121 -2.5674107 2.131213 -7.3069196 6.0033894 -10.5470085 0.22117019 8.059254 -0.02099555 -8.861008 3.2013474 2.4677339 1.8250775 12.239846 7.4888625 5.7474866 -8.9242325 5.377885 1.5153313 11.008293 -2.5275846 2.7856593 3.5512042 3.0780733 4.388436 7.813701 13.126931 4.776037 5.1580515 9.981132 -1.2828084 4.617172 8.789142 1.1511476 -1.8624735 -11.105432 -9.938427 5.1099133 1.1177598 -0.4134333 -4.014896 2.8619485 5.0547924 8.06408 -6.606288 -7.9863176 -0.53544956 0.24396811 -14.270363 -3.8567963 4.5829806 2.8119752 9.938726 -2.5526528 1.0987312 5.225958 -6.2744036 3.3855028 4.112331 5.5974345 -0.64640206 -4.5167656 -15.048179 -5.7710724 1.0297139 -8.143733 2.5548043 -7.9177575 -3.6448002 -1.8716553 9.859087 -5.664893 -7.6644754 1.8785369 2.7342718 -4.235123 1.0081524 1.572371 12.479978 6.4191036 -6.390603 4.030837 -1.192736 -12.13969 2.1512215 -7.6056304 -0.004414372 -4.4501743 -7.9844584 4.085236 -1.2573323 7.4251823 -6.079777 0.97829413 0.15176739 -4.6892257 16.29427 9.454627 -0.496267 -3.1463244 3.1850598 -4.688314 -7.844322 -14.202257 -4.0050297 -1.1669394 -0.53213775 -0.52504796 -8.165754 -15.805359 0.71178645 12.781374 6.166752 9.80314 -2.2120137 19.127851 6.466645 -7.3331013 -18.394014 0.80630356 -4.9381957 5.4988256 9.464039	Hederagenin(1-) is a monocarboxylic acid anion that is the conjugate base of hederagenin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a hederagenin.
442070	1.0859566 6.483324 -0.8556582 -3.768241 -5.9548783 -5.7058687 -4.9264054 -0.900884 5.293848 6.858307 5.438704 -3.8463156 -2.2334974 12.357372 3.3456912 -1.2802942 11.509426 -2.1136405 -14.759512 4.6003494 -0.47787064 -15.13945 -7.2365656 1.7637128 -5.0530453 0.87669873 -0.29780626 8.978071 -0.75990546 -7.475299 1.452646 -3.3409514 -1.622978 5.002359 9.228541 1.3110993 -1.7758358 8.682924 -6.123321 -0.6120919 -5.983812 3.4681146 8.961188 -7.4489417 0.23790826 -2.1424026 -0.14536497 -0.37015143 -1.6244762 5.681474 7.040278 -6.800525 4.811281 -0.790835 3.055938 8.58415 -6.1009417 5.039055 -2.8354378 0.033886224 6.3104563 -4.952908 -4.322629 12.379018 -3.399717 -2.450753 2.9895635 7.9518447 -1.5495924 -3.2806263 -4.145803 1.5069945 -8.524291 -0.24741644 3.457623 -2.4064596 -2.5604043 9.840057 4.791067 8.994693 -1.353461 -0.12574798 1.1448972 6.8409004 -0.56974226 -5.021743 5.939858 -3.4330742 11.045503 -4.613401 1.4065521 1.4732261 -2.5466824 -0.30292428 -3.695514 5.2771482 1.9232233 7.3178782 -5.734989 -1.341169 4.2879324 -9.383368 -9.481405 1.2755361 8.439138 2.7697628 0.3507917 -7.1628766 -3.6465828 4.014328 -4.7540636 4.192912 2.3025835 -4.512663 11.637642 -4.63825 0.9727819 -1.5966767 3.1119409 7.4671607 2.5173502 1.7940664 -5.78456 -0.2668388 6.504509 -12.143245 7.9891157 2.0100389 -2.3235683 7.1509833 2.1310272 2.335568 -9.384731 2.4753008 14.473926 6.6260448 4.0603914 1.0855535 11.356258 10.591915 -4.587194 -0.38399407 -3.8130558 -1.6135223 4.5751553 -7.891393 -7.7895603 4.508237 -6.225929 -1.2871805 0.5046045 -0.9609471 -12.296027 3.2497957 1.4486083 1.0746043 7.468531 4.1614785 4.671628 -5.173054 -3.8996727 2.7247877 -3.5989397 -2.3121696 -2.6078165 0.63717544 13.681294 2.854435 -9.764762 -3.5290937 3.5485284 8.093585 3.0633917 -1.1106347 -4.496775 -2.5083425 2.543147 5.934926 -1.4741637 2.2985253 -5.357637 1.4655623 -10.451926 -2.115666 1.7658579 -4.481017 -8.947831 6.228192 0.55063164 0.087770246 6.6418977 4.26061 -0.79971117 -1.2315698 4.9761086 -0.65568036 7.272852 -2.1284423 1.7699504 4.269358 2.018389 -2.581804 2.419789 8.990718 3.420268 1.5950909 5.379037 -0.8950528 6.2251434 6.8885345 2.160537 1.6709986 -3.1035883 -7.716474 0.22524936 -0.20235008 -0.94488424 3.2962234 2.4408963 -0.47626397 0.5082632 -5.7033668 -1.6635534 2.4595819 -2.8871684 -7.8852277 -1.5105641 0.67415684 3.6980658 0.5955869 3.234662 3.4824846 3.4599519 -2.5710983 -1.1318955 -0.16165972 1.0230663 -0.9225662 -5.2285266 -7.7705235 -3.8119159 -0.29751644 -6.484116 2.2750907 -1.1260539 -4.2756934 -2.3148282 3.2617888 -2.309076 -6.407773 1.6351112 1.9961156 -3.9496317 3.7723398 1.8133303 3.0749915 2.4349768 -3.0564828 3.293566 2.7545073 -7.969842 -1.6728324 -4.3476534 -0.8346396 -3.5139592 -3.3502657 3.839924 -0.5637133 1.015642 -3.6678836 3.6845715 -3.0769694 -4.225765 8.245964 4.7723494 0.36214262 0.597579 6.47733 -0.3702046 -1.7383969 -9.625501 -4.123176 -2.4739847 3.9032729 2.5746748 -7.0312104 -8.228397 2.1139421 8.201172 6.1051936 1.119905 -3.8107128 15.493863 2.737596 -4.4890757 -12.455506 4.2108083 -2.758075 4.05198 7.8137097	Phorbol is a diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions. It is a tetracyclic diterpenoid, an enone, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a hydride of a tigliane.
10068193	-3.06675 4.539578 -3.8232799 -3.235297 1.4421004 -8.479284 -9.795501 2.8503172 -3.7335234 1.8241367 8.3659525 -8.618513 0.69565856 9.297103 4.005687 -2.7456515 3.0524197 1.8742661 -12.138367 5.4891243 -6.6422586 -1.621208 0.8279612 -7.267516 0.6006786 -2.56041 -1.7587372 8.189539 -5.553282 -5.1460886 -2.0643115 -2.3691225 3.2665215 6.534985 -1.6080935 6.5852695 1.784731 2.946104 0.33624977 -0.078973256 -2.1690571 2.0182946 3.501905 -3.814793 -3.4494753 -3.1613364 10.148734 -6.022006 -1.4201324 4.5614643 6.6468673 1.4383947 5.340252 4.759438 -2.2382975 0.95493525 -5.6312375 -5.314209 -6.04007 -1.2796823 -1.0391151 -0.40442792 -1.2675284 2.6662521 -3.996892 1.4606125 0.5640926 1.1852536 0.31946215 3.9888148 2.3971157 1.6200364 -0.37288213 0.87226653 -3.628201 -2.3584247 -5.182298 7.978461 9.546728 10.703582 2.617756 -5.101015 0.4620551 1.1916519 -1.6291162 -1.4274471 -1.5068923 1.0056225 9.931204 -2.783556 -2.21744 -6.1286206 -1.2034888 2.5048547 1.1515359 3.4272246 1.7693689 -1.2037517 -6.978159 2.2573342 -4.728469 -3.5488288 -7.713833 -1.6582965 3.1800392 1.0793895 0.278253 -6.538492 0.9598003 4.4203167 -5.682225 -4.5061064 -4.22531 -3.579686 6.7542596 -2.425634 5.0063105 2.8246312 -0.83914304 7.397983 2.9143465 -3.4340417 -6.096202 -3.6008253 7.76046 -5.5401797 7.376739 5.1365404 1.7354472 2.653437 6.718448 -0.946405 -8.589426 4.8260436 6.887621 3.5723662 -0.52277166 -4.2761846 3.1515362 6.382579 -3.4587488 -0.9857732 -0.5460899 1.2382159 11.600279 -6.946058 -4.760638 4.95767 -6.2202196 0.8904467 10.331359 -5.5027437 -8.141735 0.775762 -1.3182913 0.14206141 4.131706 -0.17377573 1.2124543 -5.717045 -2.0992494 -2.0250425 -7.317285 -1.6370757 6.0397615 -6.2097487 12.296192 4.7718186 -5.5287995 -2.8609145 1.941599 -0.5720203 7.956989 -1.1121176 4.2255735 -3.3715312 6.218969 1.3510052 -6.3224626 -0.6688701 8.440738 1.4791131 -4.930751 -1.1379962 4.897295 1.3822124 -7.4980726 5.1989365 -1.6340334 0.8143636 10.114193 -1.1990877 1.101406 -1.8989847 -4.908397 -3.5977955 3.38946 -1.2531812 -1.1448976 -2.0768247 0.63313645 -11.351639 2.6348045 3.5830762 0.78953546 4.1045423 0.8883544 -0.92179674 7.66506 4.925351 -3.8315444 7.1938367 2.2418404 2.6429532 6.1293163 2.0642471 -3.020966 2.655318 -2.5762236 -2.460552 2.9570162 -10.19494 -9.724801 -2.7139838 -6.764512 -0.004456885 7.1508117 -3.6529553 2.7574549 -3.2695925 3.1855795 11.699457 1.0650278 -1.9980173 -2.7583632 1.3023788 -0.23028255 2.3087256 -0.09041126 1.0417873 1.3907675 -6.3427906 -4.0432544 1.2349195 -3.2755797 -2.5879362 7.6846967 0.9636725 -6.501982 2.245086 2.7152004 6.279921 6.706068 -2.778452 -7.794737 -1.1150026 3.0691938 -3.065594 1.3321196 -7.9558625 0.7988944 -3.13697 -4.871361 5.1870537 -7.0946302 -2.1264977 -2.529093 1.8659841 0.71358806 5.5622106 3.0553205 -4.5565915 1.3181235 11.328604 13.198619 -5.804017 2.9692097 5.1301727 0.042345524 -0.956746 -10.560125 -8.009658 -5.824683 8.655804 5.764472 -2.5819018 6.73814 -2.143874 5.944212 -1.1515176 5.0373273 0.913878 8.586262 -5.394312 2.9335523 -3.4318256 0.7773651 2.2950697 2.6435409 4.692319	LM-1685 is an indolyl carboxylate ester that is methyl 1H-indole-2-carboxylate substituted by a 4-chlorobenzyl group at position 1 and a methylsulfonyl group at position 5. It acts as a selective inhibitor of cyclooxygenase 2. It has a role as a cyclooxygenase 2 inhibitor. It is an indolyl carboxylate ester, a sulfone, a member of monochlorobenzenes and a methyl ester.
16398538	-3.1678252 6.999882 0.98667836 -3.283313 0.77642405 -15.915627 -6.2179027 2.6468475 4.2557344 2.5245235 6.301534 -10.381665 -4.3825836 14.341472 8.214002 -2.3329604 6.6024575 -3.2005775 -21.121859 9.677884 -6.4199915 -10.466154 -4.7716393 -8.382186 -2.8766997 0.09781784 -0.96309733 9.659011 -2.190653 -5.2174883 1.038616 0.39060006 5.9006205 6.548583 8.062846 3.7432342 -1.8104708 6.237413 1.8357704 -1.8105527 -5.6849127 4.0384393 -1.2018344 -6.55471 2.1892197 -3.834662 7.6238604 -1.9124244 0.8623898 13.869474 9.534504 -1.7195474 7.135075 3.6518116 4.240005 1.4968069 -6.6154847 -2.2606804 -5.5703335 -1.458869 -0.98641735 -4.4511766 -3.3031847 3.1734416 -2.9410126 -0.019094706 1.9386709 2.8370929 -1.576664 1.3216271 1.9661947 1.5925142 -3.5130634 3.719338 -2.1697507 -6.3432484 -13.298675 14.948577 6.245963 8.408984 -1.3311417 -7.84039 -1.0306375 0.31478673 2.5034754 -1.1656018 3.4235005 -1.6383588 12.320146 -6.206791 -2.664491 -7.742781 -0.77976686 0.84592485 2.707485 -1.9363575 5.2138195 1.9909143 -4.0070033 -0.74481034 0.6617508 -7.1072035 -11.819472 -1.9828514 9.6113405 4.289538 0.47179148 -5.8083453 3.1111085 1.4537184 -6.6917357 0.061999217 -1.4552026 -2.419706 13.59842 -8.2100315 -0.25147384 0.98325646 6.902452 9.367714 8.042137 0.6545047 -9.573203 -3.1734722 9.99567 -14.767853 11.238372 8.260666 -9.080434 4.628417 3.01466 3.310652 -10.625502 7.1467056 18.119553 7.5571346 0.47339547 -5.64097 7.299452 12.993825 -6.8009763 -1.3486102 -0.1260874 6.0597987 19.19823 -9.036184 -4.254974 6.372605 -10.723895 2.334659 13.742692 -2.2576642 -16.902987 3.6350424 -3.6109054 4.5672483 12.41227 4.457174 8.550274 -10.513621 -9.401375 0.9425922 -5.3686266 -3.8152535 11.950852 -3.8635993 21.969793 7.358285 -6.45882 -3.6335986 3.7376838 5.3870416 9.348589 -3.9794035 0.8248898 -1.8364582 8.631294 5.133275 -5.391775 2.5624998 0.41091055 -0.0817289 -12.379502 -3.5689776 3.9465492 -3.437374 -4.109506 -0.041894354 -0.45680135 -0.356775 8.078838 -0.79702604 1.7496011 3.0873044 -6.3951163 0.58308303 4.2907352 -1.0434545 -1.3730819 -0.8671778 1.8381592 -8.950967 3.8084042 8.1277275 2.0055435 0.79638886 -3.7825656 -1.2153547 5.050067 5.54857 -1.8501987 5.4310665 -2.600151 -1.0124798 2.586128 5.1031823 -2.317985 5.0059357 0.7634299 -7.1283593 1.5555434 -10.235315 -6.3744617 0.5039988 -6.775912 -4.8175635 5.2392783 -2.1699812 4.8355813 -3.9068463 3.0985665 10.411041 4.1971865 -2.3926737 -5.9039187 -0.8718294 2.0570064 0.8870952 -4.6385593 -4.41537 -1.3671776 -7.6473904 -5.5740504 -0.18073109 4.280411 -1.4534844 4.835083 -3.1672177 -4.4219904 0.8350706 1.9622761 6.6307135 1.8361826 1.1777434 -0.78760195 3.599428 2.6360767 -11.523411 -1.3042811 -5.5138845 -5.062597 -7.321806 -3.8540337 5.790987 -7.191648 -2.1208978 0.5529945 2.1142335 3.1059506 4.844548 3.8541696 -2.5313241 -0.037436433 9.66949 17.30099 3.9741964 4.147847 1.8904407 4.817618 1.5905894 -8.197769 -9.472134 -5.336506 7.4534874 8.653399 -8.345144 1.0009471 -2.5497944 12.773767 3.252553 1.3792493 -0.18755151 15.674016 -2.5583966 4.6365414 -10.208817 1.1639421 -2.6609724 4.471367 7.5896096	Prunetin 4'-O-glucoside is a glycosyloxyisoflavone that is the 4'-O-beta-D-glucoside of prunetin. It is a hydroxyisoflavone, a glycosyloxyisoflavone and a member of 7-methoxyisoflavones. It derives from a prunetin.
460	-2.0539777 1.6489583 -0.3640021 -1.011461 0.42678335 -3.4723508 -3.0750697 -0.20926982 -1.8442065 0.8985617 3.3327851 -2.4338403 0.88398504 4.5100713 3.042459 -0.31077716 1.3449448 0.45775285 -4.7467346 2.8414083 -0.92068875 -0.6119674 1.206083 -2.4888778 0.1601596 -1.022357 -0.96385926 3.5704103 -0.35376468 -1.0184889 0.21950836 -0.7180307 1.4216684 1.3439844 -0.09122958 1.8584765 0.8958978 0.7480528 0.17847273 -0.87716556 -0.99394774 1.6859473 0.4293092 -2.3615103 0.08120036 -2.6433504 3.4064305 -2.2844973 0.59020877 2.0340724 3.148011 -0.39864045 1.3233932 0.9991222 -1.4006672 0.4196326 -2.0127769 -2.042449 -2.4208155 -0.46596402 -1.224103 -0.52327263 -0.9425907 1.652528 0.026427127 -0.6815367 -0.42614874 -0.27211145 -0.6759983 1.8682902 0.39416078 0.6876428 -0.35125458 1.2376435 -0.6867892 -1.303786 -2.6046674 3.7922482 2.234134 3.0870917 0.59200406 -1.7458382 0.005549252 -0.34697536 -0.44475615 -1.2560486 -0.19993716 -2.503054 4.2893205 -0.5894612 -0.7657434 -3.0390503 0.7215376 0.60234845 1.4886283 1.1917708 -0.011863373 0.32533866 -2.1485791 -0.5745996 -0.6241986 -2.5134828 -2.4838996 -1.5893998 1.5226319 1.4133414 -0.109331414 -3.2203057 1.2624266 -0.28535193 -1.2437001 -2.1367714 -2.3207111 -0.7889725 3.1678548 -1.631642 1.5982717 0.18878312 -0.06699362 1.4481454 0.9953921 0.25430366 -1.9024556 -0.21331744 3.612575 -3.61313 1.5235642 1.9432925 -1.1664922 0.4650544 1.472608 0.45926237 -3.5857656 0.2289557 2.9852743 2.3969092 -1.1570783 -1.8507583 0.6092364 2.2906492 -1.639864 -0.110560626 -0.90069497 1.369303 4.761196 -3.296396 -0.5031939 -0.015750915 -2.2443407 1.3718112 4.14631 -2.2896035 -5.9537888 1.8318214 -1.1069099 1.7292302 1.8636265 -0.4926541 0.5260484 -3.6718247 -1.6385908 -0.24563749 -1.0822599 -0.8900097 3.340829 -1.0805516 4.99907 2.5437121 -1.3779247 -1.8910232 0.507975 0.08831382 2.5372562 -0.32518175 2.0838308 -1.5085579 1.9077086 0.6176089 -3.321166 0.00045643747 3.1603308 -0.36596814 -3.068279 -0.9796621 1.9915423 -0.63343596 -3.1726906 1.160643 -0.79714864 0.8317322 1.6333933 -1.2699312 0.5462434 -1.1959767 -2.7053802 -0.16130567 1.9458423 -1.3293183 -0.06999062 -0.26982832 1.1303118 -3.4922676 1.4947175 1.6216185 0.4158099 -0.31985334 -0.30099714 -0.42368942 2.6158001 1.6372658 -0.7501802 2.657185 -0.04292138 -0.27022582 1.8884917 0.090172954 -1.2405744 2.0165045 0.24350926 -1.6306684 1.981581 -3.5666616 -2.0121007 -0.5264502 -3.2182527 -0.5585013 2.9843569 -0.37608558 0.070719585 -1.601896 1.5043988 4.0912967 0.48080516 -0.8088805 -1.2034792 0.16154289 -1.9455266 0.20827004 -0.22342898 -1.1974229 -0.22845072 -1.4944315 -1.1479473 -0.3031314 0.16741438 -0.9035095 0.8830538 -0.7672156 -1.3971759 1.3831979 -0.30940792 2.7125974 1.9845471 -0.35048842 -1.4539572 -0.265991 0.35459453 -2.5773444 0.124144405 -1.7522204 -1.2565618 -1.6833861 -2.75595 1.4531162 -2.2952912 -0.7789248 -1.4776945 0.91164124 -0.058346614 2.4072382 1.2044868 -1.6382811 0.6709861 3.572442 3.7998753 -1.7540433 1.9986975 2.5122175 1.2122962 -0.4032477 -3.764736 -3.1728203 -3.269639 2.9411767 2.3199337 -1.498267 2.9238067 -0.40055084 2.327605 -0.19386739 0.5883468 0.9837822 3.0008798 -1.1648314 1.1122779 -1.4001046 0.28319252 -0.789986 1.0051986 2.4121332	Guaiacol is a monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. It has a role as an expectorant, a disinfectant, a plant metabolite and an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It derives from a catechol.
20345508	-0.118761525 1.0163807 -0.76663023 -0.23513773 -4.496226 -3.2385015 1.614275 1.2541494 -0.8994721 2.2775965 0.07597655 -1.984916 0.9998666 -1.4613924 -0.81672096 -1.0027996 3.964356 -0.5776985 -4.6856217 2.4385114 -2.562861 -3.435355 0.39456564 -4.862712 -2.2671351 0.0075725615 0.9909835 2.4848385 -2.3929062 -3.5945163 -1.5850646 -0.22732785 2.6394467 5.588468 1.0991182 3.1757686 1.0551509 2.1226292 1.1246488 4.614705 -2.9165025 1.2888255 0.35368246 -1.3057412 -3.298334 1.0671154 1.8641564 -0.3027401 -1.9903693 1.4177332 2.745346 1.3108709 0.8379106 2.9464653 3.1168516 3.860628 0.48705065 0.26680326 0.32908335 -1.9393778 1.7954483 -3.792674 1.8887521 3.9913971 -2.3299787 1.393739 2.6152284 0.65895677 1.6009481 1.9685066 1.7102207 2.3237624 -4.2930017 -0.0524053 -1.0743288 -1.6268438 -1.4227796 0.1957722 1.7838974 1.4253277 -1.4454057 -2.2022693 -0.612095 2.2020204 2.239437 -2.376765 -1.2444986 3.0611272 1.9178271 0.7987898 -0.51231843 -1.1484158 0.40029836 3.0471256 -0.619767 1.4571341 2.3501842 -1.493652 -1.4438459 0.37463826 2.3224826 -0.2515535 -2.1185875 -1.3419671 -1.2875848 -0.65805054 -2.500993 2.4886668 0.20056315 3.297079 -0.11508228 -0.6655917 -2.960673 -1.7259285 -0.845812 -0.1541179 0.62751794 2.2525442 0.83714366 1.9117562 -0.21674685 -0.40639976 -1.3053112 -1.8023964 -0.8205771 -0.04476714 3.6075158 3.960809 -1.3457416 2.8897557 1.7230215 0.087644145 -4.940002 2.10829 4.2048297 1.4313544 0.6445457 1.3776894 7.1207614 0.13196224 -2.3266609 0.24210243 -0.47711882 2.5061717 4.747432 -6.605938 -3.3002472 2.4879792 -1.206739 1.9730527 -0.00092776306 -3.02684 -3.3389707 1.7560996 0.16255653 1.924058 4.596904 2.2844887 3.1255813 -0.049930945 -3.949171 0.610867 -1.9058018 -1.1852834 -1.6876736 -2.82318 7.5035524 4.1794767 -3.0228357 -0.29743993 1.3552204 2.6386886 2.8679948 1.2739513 0.7865924 -1.3183998 6.3530593 4.942449 -2.5078464 -1.132681 2.429998 -2.5025153 -3.8570454 1.0109006 2.0254283 1.2875746 -3.1177282 1.708357 1.156418 0.5035784 3.3731434 2.53489 2.9039729 -1.319994 0.6725713 1.6218479 3.5502522 0.40689334 0.6463779 -0.70275915 -3.783519 -0.46625882 1.4718871 3.1520357 -2.7277546 -1.0926392 2.234334 -0.61656547 1.8043685 2.137257 1.8601158 1.5414746 1.2901187 -0.111421406 5.055658 1.3014675 -3.988995 -0.8261125 4.1627703 1.3903438 0.20628922 0.5686599 -3.34045 2.6335561 -5.698156 -1.6924096 -1.2258841 3.3190114 -0.89665765 0.36152807 2.7791495 3.4278247 -2.1773343 -0.4849517 0.29359695 1.9274607 1.339089 0.31399158 -2.482055 -0.97362363 1.0788349 0.49442896 -1.221903 1.2322745 -0.19289903 -2.9493866 0.39011192 -0.29962206 -3.3198717 -1.3165399 4.194228 2.4064817 0.043923415 1.9954038 -1.8111966 -0.16283046 2.1413474 -1.1040132 0.751957 -1.3935041 -0.11482723 -1.86917 -1.7462566 -1.1788259 -0.39284682 -0.5319708 2.789654 -1.2738798 1.6408243 -1.7377678 -0.8151622 1.0782671 2.1919074 2.9328942 2.521358 -0.8877756 -3.5924516 -0.38060406 -2.1112595 -0.5198923 -3.3672092 0.7075366 -0.18070564 -0.47068292 1.5316312 -2.0192754 0.8996021 -0.42980593 1.3027844 1.1525083 5.491563 -3.2379675 3.6809063 -2.7462895 -1.3064479 -4.209088 0.3152379 1.4329766 4.2822785 1.5918891	1,1,1-propanetricarboxylic acid is a acid that is propane in which three carboxy groups are attached at the C-1 position. It is a conjugate acid of a 1,1,1-propanetricarboxylate.
5282193	3.1113477 18.152046 -2.809242 -16.402338 -1.8445306 -20.674646 -19.484516 13.877149 -16.051128 9.789694 21.12481 -21.363537 3.9918644 10.212569 2.9721322 -9.329573 14.887697 4.5553317 -27.14461 14.094172 -14.704943 -7.8809953 -5.254466 -31.10808 -4.1734033 2.8207805 5.811471 30.064907 -14.542648 -20.171547 -4.333828 -7.4749937 3.4489527 19.50619 8.760786 15.249182 5.9968204 18.65248 -0.1065035 9.948632 -10.332543 0.30217436 3.8318355 -11.40326 -14.855295 -0.4006252 11.185119 -9.140101 -4.2700415 9.698931 19.504013 2.4386022 7.799937 11.289086 0.7827527 -2.776448 -4.6291113 -8.047801 -9.426196 -4.1352925 0.81202435 -8.156343 2.152172 18.17411 -7.463184 8.663213 1.9183527 -0.23772863 6.8848705 4.4711843 6.29352 6.675438 -15.704388 3.3797274 -10.263888 -5.1849217 -13.758375 18.631863 18.657715 22.235971 -9.667798 -15.612234 -1.6133252 11.02154 4.493885 -10.58505 -3.3059504 5.61033 26.5399 -7.0571175 -2.6294081 -3.6922169 2.1272788 8.950226 -3.8832793 5.5804305 -1.073993 -7.0161204 -10.596609 5.509541 1.0892099 -8.716604 -18.366236 -9.793606 -4.487034 6.2644596 -0.5741524 -11.912537 0.39410275 16.27194 -7.7661543 -8.178069 -23.126217 -9.252701 15.794722 -10.145989 3.0369196 16.76481 5.3299966 21.619728 10.982759 -4.4840727 -8.830974 -4.374288 16.4775 -26.232208 25.620132 24.091862 -0.18863147 13.349658 21.62907 -5.6761055 -31.325254 19.701538 22.851433 6.838573 -2.6553288 -4.9751034 24.653345 13.631414 -9.08175 0.4881246 -0.59999293 11.325321 26.177649 -32.053562 -11.804865 17.232073 -16.115358 6.667885 14.071879 -8.56019 -22.55517 4.522959 -2.7826533 0.42388156 15.267919 9.224203 21.735905 -16.514767 -23.55244 -0.47768566 -15.256994 -14.527429 11.508583 -14.784002 34.50585 21.885859 -16.629278 0.9261557 2.5592127 9.5373125 13.297743 3.157284 2.5291781 -7.6055193 23.548853 13.216217 -25.412844 -13.774707 22.224438 -4.2119875 -21.419395 2.755338 15.052378 4.4879427 -17.655085 10.833784 -3.6424735 8.546839 24.521381 8.456165 5.1543045 -3.872486 -9.508551 -1.5092473 13.863508 1.6972643 3.5085044 1.164834 -5.0902667 -16.436852 4.08424 11.489335 -0.2805957 -0.70511776 9.986484 -1.9841027 12.389087 10.5204315 -5.4438014 11.434101 12.428818 -6.493769 19.180353 1.2404668 -12.117061 -6.3569813 5.69772 -1.4260588 6.383683 -3.4817283 -25.383242 1.6239095 -28.36567 5.232277 3.9381464 0.6587064 -2.4624116 0.75575864 6.633877 15.67215 -5.5192957 -10.470903 -0.9701052 4.3691573 6.235392 -2.0255044 -8.389045 -2.0105407 3.0728397 -8.485842 -8.859104 -1.3987689 -2.740305 -8.68721 9.250139 3.611878 -17.56849 8.580762 19.533064 12.255777 9.2115135 -0.120139994 -12.147568 -4.3026905 18.013384 -13.163055 0.3236379 -19.870132 2.896658 -13.34825 -11.6551075 1.5083832 -7.4296775 3.2883894 1.5276595 -1.1444652 8.210206 1.9493322 -2.2120094 -6.2288265 10.898961 21.451403 23.533497 -3.1540236 -6.450606 3.43924 -4.9622993 -3.2779539 -27.409544 -5.7937174 -10.146296 7.2470436 9.646115 -0.17410903 13.833663 -6.469493 11.188966 0.9693086 15.076054 1.3204799 20.171864 -11.71521 5.9604354 -18.307438 6.1122837 2.1467357 10.969945 15.424774	Proglumetacin dimaleate is a maleate salt obtained by combining proglumetacin with two molar equivalents of maleic acid. Used to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral adminitration, it is metabolied to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It contains a proglumetacin.
54478488	-1.1198483 6.219498 1.2822082 -2.1226184 0.07227662 -12.144186 -2.2972846 1.3435209 4.2341084 2.4343042 1.440273 -4.1758285 -3.371264 5.862922 4.154765 -1.46948 4.133796 -2.4138088 -14.337423 6.4088287 -3.3988667 -7.4152927 -3.8061776 -4.8034134 -3.5139654 -0.71531796 0.68176854 5.052803 0.0005316138 -4.2050424 0.011795521 -1.7819182 2.529842 5.144494 7.496603 1.6862279 -0.48626924 5.083961 1.3381555 0.3794109 -6.715957 2.992099 0.5330338 -1.4896623 -2.6046898 -0.8712855 2.42889 2.341621 -0.7786698 10.967669 6.300732 -0.9901419 4.449814 1.29348 4.860654 -0.21742804 -3.8590736 1.401175 -2.904292 -0.29853815 1.0496105 -3.5445476 -0.06883603 2.9837563 -3.300059 1.0300176 1.2061056 1.9104636 -1.0811968 -1.5874084 0.52364385 3.767949 -4.3441477 2.7113476 -0.40992674 -3.6259224 -9.473237 7.8787847 1.500476 4.4472556 -2.4597228 -5.068027 -1.5846978 1.36268 0.72116077 -2.1557345 3.905599 -0.33217287 6.2331123 -2.339594 -0.50624937 -3.3434029 -0.24517398 2.2939932 0.29116833 -1.7077322 4.235065 1.7292141 -3.5570712 -2.3712363 2.47454 -1.8838272 -8.2241955 -1.7372028 5.782978 2.3302984 -0.51288843 -1.9320978 1.7803543 0.77599037 -3.4355166 0.17330682 0.82306933 -1.503795 9.043093 -5.296588 -0.2693916 2.7024407 4.578204 5.204331 4.418293 0.3599106 -7.647495 -2.6937373 5.0368857 -10.172498 7.939972 5.234673 -5.184852 3.5701592 1.7625345 2.0630584 -8.036591 6.72849 11.783157 4.200676 0.88532674 -4.1819563 6.5946875 8.224441 -4.1333604 -0.008023128 0.8374427 2.5032976 13.816138 -5.8741817 -4.286549 6.8685145 -7.787124 2.2059205 8.257068 -0.5882384 -9.4429655 2.7484212 -0.9809054 3.5536604 9.275281 3.7330089 8.224208 -5.4251575 -8.4130125 0.4128435 -4.0323753 -1.5395708 4.2504253 -2.4499624 17.39081 5.0113363 -6.121806 -1.7825963 3.12074 4.9778366 6.124202 -0.94019425 0.29517215 -0.3412443 6.921928 5.4127774 -3.6825259 -0.2657519 -0.8345592 -0.54543805 -8.001157 -0.5585745 1.9789772 -2.1606438 -1.6123282 -2.4452746 0.018741429 0.14503554 5.714143 1.9756395 0.9517253 1.686247 -2.9937534 2.4753845 3.2948856 0.5029067 -0.082863085 0.51882976 -0.23755768 -4.531291 3.3346977 7.2444477 2.0617793 -0.40070403 -0.018465385 0.012468874 3.5136235 5.59166 0.7866968 1.8015574 -3.0632725 -1.659601 -0.14371851 3.4017882 -2.8445148 1.3836721 3.0785768 -4.5159774 0.2222695 -3.453502 -2.8661382 3.3554714 -4.7665257 -4.147359 -1.899463 0.8629397 3.0750244 -0.15301682 2.5166516 4.8671365 1.5766848 0.98599625 -2.7116108 0.8736627 3.9279132 0.07150465 -5.4984913 -3.0742002 -2.1726582 -2.83535 -2.53867 0.1371943 3.520435 -0.5425825 1.1614996 -2.661787 -2.710207 0.70181084 2.8946705 4.2273736 -2.1701741 1.2199944 1.4256057 4.0029263 0.67576754 -8.441246 -1.9780395 -0.61032844 -3.7266326 -3.5957544 -1.040632 0.4627679 -2.1016097 -2.799952 2.4348779 2.213949 4.379042 1.2645307 2.0863814 -0.7271437 0.95247674 5.03063 9.620808 4.209705 0.8701752 -1.1506116 2.5891702 1.989712 -3.0636446 -4.6608653 -1.4901884 2.249917 5.3538103 -4.954687 0.0851396 -3.1958816 6.715713 1.6031128 2.7768335 -1.5420365 9.828326 -1.2595872 2.4839213 -7.475598 1.0159942 -2.5151544 4.1553197 4.143717	D-glucosyl salicylate is a benzoate ester resulting from the formal condensation of the carboxy group of salicylic acid with the anomeric hydroxy group of D-glucose. It has a role as a plant metabolite. It is an O-acyl carbohydrate, a D-glucoside, a benzoate ester and a member of phenols. It derives from a salicylic acid.
44581450	5.054104 9.846 1.2025619 -6.9394765 -2.3484247 -6.473331 -7.143322 3.0475225 -11.32326 8.210359 12.9976 -7.748621 5.496879 2.564262 2.2643933 -4.662688 6.0326743 6.7340794 -14.686371 3.4049048 -2.1536353 -3.458433 0.30854133 -11.38786 -6.575757 6.309356 4.2655478 13.462614 -6.637308 -7.3856187 -0.37998858 -5.5157623 -4.1324096 5.8350334 14.9953165 9.190201 -0.4484479 9.738731 -0.68679017 6.3975005 2.0409377 -9.270328 -1.4808004 -0.88930506 -9.936461 4.0200953 -0.73813456 2.1152427 -3.1927726 3.9267972 8.869929 7.0569563 7.5277944 7.0594263 1.813001 -6.32895 -2.1612623 1.2591752 1.889601 -5.8855524 0.6828067 -11.083707 -0.78183186 13.341077 3.5377738 1.0301193 2.6344645 -0.63684624 5.4928813 -10.550736 6.0115733 -1.753211 -6.035225 2.0190241 -1.6156762 3.6217482 -4.579827 9.422415 4.7726984 3.4471533 -5.17334 0.8638274 3.2785814 12.497648 2.0567892 -2.057147 -2.4616363 -0.72917765 12.46922 -8.576916 3.4262307 3.7304432 9.304123 -2.8666646 -1.7776695 0.5286341 -1.2618419 0.4759875 1.1228485 4.5077667 5.2935877 1.130473 -6.997172 -2.489254 -7.7259393 7.1455865 -2.1023467 2.5256798 5.1157703 7.644815 -5.8763776 1.1381674 -12.9869995 -6.1610537 -1.6389307 1.3492583 -8.644051 9.090606 7.079416 11.555316 14.839867 0.9593783 3.3669345 1.7512743 9.60021 -20.110577 10.036428 14.585975 -5.861561 10.335862 11.7428665 -7.5288296 -4.9922023 2.4320638 9.333605 -6.5616913 3.344027 0.4324541 14.220635 3.9404914 -3.456863 0.8973554 3.597212 6.0438204 10.226318 -17.806604 -5.137464 10.321869 -8.826166 -1.3924698 -1.5621506 -3.1061227 -11.829265 3.9131267 -1.61885 0.7718834 0.02158492 10.66865 16.222107 -2.9639294 -12.479427 7.775698 -0.60464776 -6.1952877 10.4657755 1.2670164 3.7579308 11.562901 -3.4028275 6.4831696 -0.23272163 10.125629 -1.0555297 3.5466704 -2.1444542 3.5440152 14.438619 3.9562998 -8.256629 -7.1519494 1.6074511 2.361806 -7.6456757 -0.21513496 8.56586 4.0999193 -5.3804946 -2.5247476 5.027701 8.291023 3.0605502 13.124158 1.1125215 -3.561432 4.192237 6.9631233 7.6415157 4.496615 7.478846 2.6331432 0.20414515 2.4760208 2.043793 -0.624032 3.6947105 -5.9536657 1.2239016 -6.193387 4.5557933 -3.0144935 -2.9124122 3.6089416 8.650885 -10.575572 5.2257886 -4.7080393 0.20384735 -7.8519273 7.706607 -5.116952 -4.1559634 10.911626 -6.3127403 5.0666547 -18.234262 5.5629687 -9.416816 -0.57443076 -5.140785 7.3014035 5.087835 2.1421838 -0.44494683 -5.4597945 3.5465145 -1.6588254 9.766716 -3.8805785 -8.865379 -8.306918 -4.153777 -2.2624898 2.3288138 -3.9631646 0.949557 6.0619802 -3.166665 -0.48052025 -5.5787945 12.689509 9.867116 1.7096066 -0.92723393 3.149962 3.956752 -6.9975533 11.5652275 -2.9268057 -10.446483 -6.282019 5.6328855 -6.349182 -4.6696596 -5.004243 2.63844 3.6294994 9.405951 -4.9856772 9.61667 -3.1066875 -5.591841 -2.7288167 -0.33375138 2.540716 -1.3159982 14.464243 -1.5980095 2.1627603 8.445841 -5.908341 -9.140285 7.2310185 -4.0678015 2.494062 8.890849 8.007825 1.0316548 -3.8336523 8.901687 8.97776 6.4621463 1.8892511 5.7765484 -1.7511848 3.4190018 -1.8440125 2.6778176 1.9671664 2.646099 2.4173195	15-hydroxy-tetracosa-6,9,12,16,18-pentaenoic acid is an oxylipin that is the 15-hydoxy derivative of (6Z,9Z,12Z,16E,18Z)-tetracosa-6,9,12,16,18-pentaenoic acid. Isolated from soft cora Sinularia numerosa, it exhibits anti-angiogenic activity. It has a role as a metabolite and an angiogenesis modulating agent. It is an oxylipin, a secondary alcohol, a long-chain fatty acid and a polyunsaturated fatty acid.
137333834	3.2477312 21.292788 3.1233873 -6.0125976 6.919099 -27.411083 -4.805987 14.104908 5.985226 12.83832 17.172195 -15.685061 -0.5612619 14.378105 9.606408 -6.708729 9.967868 -1.1759087 -36.03491 17.6671 -19.431551 -17.92622 -17.50574 -16.919352 -15.064511 4.9289713 3.1474056 19.736164 -7.068258 -13.912833 0.27821192 0.39368668 6.2708893 16.851652 17.422295 8.792759 5.281373 17.041613 1.2915274 1.2054498 -12.907676 4.6388917 -5.500733 -10.201616 -15.62337 -2.4602277 11.298904 -2.5773706 -1.3151332 11.525889 21.627874 -2.0176208 12.157089 11.228439 17.091719 -3.3954468 -0.28312877 -2.8319402 -10.00031 -12.987074 3.01488 -10.908533 9.94657 15.404057 -6.4600015 -2.14098 5.677991 2.098587 4.208539 6.5181627 1.5657116 7.973986 -20.004234 9.673675 -1.3508993 1.098886 -21.034561 11.711034 8.251726 9.38257 -6.8312325 -11.272852 -1.119456 7.2652 1.95711 -3.713784 10.612977 4.3114886 18.122519 -10.323538 -5.8995996 -5.3731856 6.8069053 5.002272 -4.253201 0.2578836 15.2754 -2.9294999 2.9564219 1.2409229 8.785954 5.225885 -13.728201 -2.8882887 2.610231 -2.4622114 0.9522283 -3.6477869 7.388306 20.66179 -18.07871 -6.4488034 -12.074578 -2.6897867 16.877354 -4.7174897 -0.8903799 1.3794116 12.152875 13.551089 16.099829 -1.9054134 -26.012012 -1.0528623 13.795767 -21.919537 29.406853 15.154159 -5.9001956 20.299349 12.156765 3.2912178 -20.969818 19.102476 28.93601 3.364777 5.681538 -1.3830037 25.913345 19.425238 -2.5648596 -6.33775 3.5480452 16.74478 29.808924 -23.33535 -6.941316 24.493303 -24.930916 5.607147 19.808727 -1.3939003 -27.760603 5.2129045 -8.294192 7.23676 21.651068 18.734383 21.818388 -15.449701 -13.996318 0.009313375 -22.30233 -9.456325 11.016079 -13.074726 34.037125 12.618504 -16.639866 -5.393267 6.651459 9.933443 15.16185 -7.0159802 3.4968355 -7.0827765 23.790627 9.503147 -2.6723967 -1.1913862 4.2022443 -3.66265 -9.077842 -3.1362162 16.215738 0.23548147 -4.3185534 -3.3668764 1.5118982 -2.2752545 16.859262 7.6536856 4.7772527 -5.2204075 -7.794765 7.272055 4.2788863 -6.138568 -3.64766 -3.264656 -6.2850304 -13.68623 12.791362 16.979322 2.2224982 4.586494 2.2078843 -3.9800417 14.1253805 14.945779 4.0451427 7.606039 -0.35381255 4.5615444 3.0762136 12.93168 -5.991852 11.40951 11.573797 -2.358576 -1.0789924 -13.102511 -10.092612 7.2906466 -16.642387 -11.082443 -1.9629076 1.4103289 3.0635161 -5.0986314 1.0938503 16.751896 -6.3963237 -5.9418535 -2.557717 2.683732 14.242901 -3.155942 -2.8369725 -5.9822297 6.4231977 -1.0400425 -3.3327515 -4.838406 11.141791 -3.983859 2.7938776 -8.775474 -4.399705 -1.0927099 13.41952 10.957366 7.6478567 0.27163678 -5.054338 8.492938 3.559335 -21.875011 -3.5354667 -3.9697757 -4.9722567 -10.50951 -6.890773 -0.02951631 2.5063653 -4.5212564 7.4783807 4.6080685 7.5520477 -3.9158216 1.8135055 4.957759 12.873071 1.0209006 25.948305 1.9817507 -1.0870696 -10.27008 0.1140802 3.0515864 -1.3667537 -9.538982 -10.169166 3.9729373 13.416532 -13.039504 2.198172 -6.073912 10.486983 -6.605805 13.561136 -4.337296 17.37308 -7.0083485 2.8329291 -17.635412 -2.4594257 7.1102886 7.470811 8.859021	Vanilloyl-CoA is a member of the class of benzoyl-CoAs having 4-hydroxy-3-methoxybenzoyl (also known as vanilloyl) as the aroyl group. A potential intermediate of vanillate biosynthesis.
45272659	-0.8946849 4.8581753 -3.7645526 -3.5059164 -1.6579293 -8.168734 -5.4811444 1.3474749 -1.4842008 3.0542414 8.169413 -7.38096 2.567013 12.933537 6.2885427 -1.016721 6.5199943 0.1691029 -12.751053 3.1281729 -2.1431344 -6.4290886 -1.4078665 -7.4593673 -0.7368506 -1.7878609 1.1656328 12.808789 -2.7381392 -1.7693062 0.3972545 -1.0135318 4.930415 4.09875 2.9282498 3.8125396 1.9279711 2.2082 0.061657555 -4.0028224 0.41792163 2.609223 0.7916947 -8.32976 0.7571417 -5.076745 7.926932 -5.53516 1.9592601 6.404216 7.1047087 -1.6398684 5.508601 5.671746 0.03771382 2.7392454 -7.052718 -4.8229365 -4.29875 -2.6722472 -0.58172935 -2.100867 -3.7268498 5.3658648 -1.9207494 -1.4680718 2.5526257 2.1511264 0.567145 4.2424793 3.7264068 0.40266111 -2.7197564 1.2142981 -0.52153647 -3.9728568 -8.819483 9.950473 8.647912 5.1502547 -0.084201664 -4.4666247 -0.6731016 -0.17070234 1.1005889 -2.5148647 -1.3806518 -5.8130884 9.754447 -3.3895736 -1.8081957 -5.2491145 1.7446713 0.65300924 1.0862015 2.8312712 2.799056 0.99021304 -3.3640788 -1.4891827 0.9558836 -9.249699 -9.602242 -3.0640705 4.9435678 4.056748 -1.1348157 -5.215853 2.7764094 -0.26374263 -3.9995415 -2.6845667 -5.4656315 -2.6216223 6.876481 -6.0462193 1.371846 -1.0788785 3.4591804 8.206423 4.9212832 0.7007183 -1.7371361 -1.2530836 8.70686 -10.433628 7.3429613 5.2833376 -4.5479965 5.0321083 3.835525 1.3628763 -10.691204 2.0486581 12.39224 5.2231054 -1.6111966 -0.6437618 6.5118833 10.285957 -5.234936 -1.8642126 -2.2674305 6.2687507 9.319446 -10.665552 -2.3206427 0.5302513 -9.389719 2.626512 6.1476173 -3.3920255 -16.971952 4.8002863 -1.3208492 0.4303141 6.867205 2.9314716 2.1548743 -9.428388 -6.3440833 2.2067358 -1.544899 -5.4884534 6.494053 -2.7308192 10.3074255 7.4932113 -5.0582304 -5.4116993 -0.26215398 4.312948 5.7910347 -0.69091195 -0.52416575 -2.9511044 5.0444903 3.5410268 -4.3800383 3.2830622 4.660765 -1.373545 -10.52318 -4.5747647 4.7286606 -2.385314 -6.581219 1.9793836 0.11973556 1.0686504 3.0981245 1.1044503 2.7449908 -0.47663316 -5.313523 -0.12975508 6.3165145 -3.2527924 -0.3397907 0.91177595 2.787525 -8.840164 3.3563807 5.0171866 0.3236409 0.61420673 -0.88553995 -3.6649659 5.8150597 1.6747267 -3.0752215 6.289395 0.66059935 -4.177943 4.1171203 1.8782433 1.0943052 2.7529392 0.6921786 -3.0617208 3.8559725 -7.053985 -6.296775 0.8293613 -7.5577297 -1.1417415 5.137387 -2.0268722 1.7740904 -3.406208 5.1793785 7.951737 2.8975263 -3.4894805 -2.476483 -0.18053529 -3.0657303 -1.1175866 -0.86727446 -5.512506 -0.18964133 -5.0983644 -5.382891 -1.5597427 0.1346178 -0.9511492 2.8422587 0.14309517 -2.3343875 1.456401 1.5128565 7.1610103 2.9009597 1.1225734 -3.2989452 -1.2844396 3.9601917 -7.48394 0.07771808 -4.45132 -2.617869 -7.215588 -6.366836 3.0748532 -8.418537 2.3550806 0.48252732 2.584743 1.8702756 4.4614177 2.7980082 -3.8907018 1.6463674 10.715073 7.9712763 -2.0509884 4.3157444 6.2864485 2.940737 -0.31416026 -14.34931 -4.2651124 -8.240781 6.738483 6.385607 -6.6913056 2.2378235 -0.56127584 10.617296 2.2290034 1.8082275 1.4509262 9.644568 -0.6028068 0.9965836 -6.7389116 3.071413 -2.2092443 2.2716672 5.8735995	(S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, a methoxy group at position 4' and a prenyl group at position 8. It has been isolated from Macaranga bicolor. It has a role as a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone.
14104340	-2.1882367 8.117684 0.047381878 -5.5087123 -4.1413455 -13.941307 -6.2367573 1.6855345 -3.6454659 1.7605497 11.704786 -11.011731 2.2781327 6.701011 3.5725029 -0.17591077 1.6143821 -0.09939462 -15.961819 8.211388 -6.268183 -7.5817056 1.0891321 -9.700828 -4.1057243 0.8900643 3.1474814 10.1323395 -3.9918838 -7.4349527 0.779634 -4.5836077 1.2840129 6.6035953 5.323154 6.899467 0.44443235 5.0785084 -0.13213825 4.664992 -4.68837 2.503136 -2.302973 -5.73889 -2.413787 -0.9982873 3.5948997 -0.8058412 -1.9784683 6.4199853 8.982305 2.121097 0.2642659 3.4593277 3.249002 1.3472519 -1.9378632 2.1982956 -1.0453112 -2.5105047 -2.9198978 -4.992997 1.5067849 7.071025 -3.160786 1.2338748 4.6712656 0.8293269 0.5833217 0.8439048 5.0205026 5.058623 -5.379904 1.6780591 -5.4542 -3.4835794 -9.763357 6.714687 5.151138 9.59487 -3.7070286 -6.026779 -0.82641655 2.7483137 2.8308787 -6.6050615 -3.4574692 1.1516277 10.3067045 -1.2973995 -1.5387374 -6.538673 1.4886355 3.9405377 1.8906409 3.173352 2.6018176 -1.3575672 -7.0762606 0.33175442 4.7374845 -3.4247077 -7.132821 -5.726135 0.88563806 -0.94846594 -4.4622254 -1.1972969 0.57258886 0.6803037 -2.3169818 -6.0371447 -6.801263 -1.9196099 5.5990863 -2.1673803 -0.9992393 5.3149858 2.8403664 5.9668875 3.8691297 0.57623494 -5.036795 -2.5886 5.5155435 -7.648092 8.713296 10.745929 -5.845305 1.346305 3.986699 2.3737304 -10.208887 2.5442095 9.808377 1.8877023 -2.6142385 -3.6865017 10.779935 3.9067073 -3.2125058 -0.07914576 -1.6156969 4.371681 12.411223 -13.463984 -3.1336493 3.1461763 -2.1082869 1.4068438 4.0687103 -2.5794263 -12.624916 3.7085075 2.031398 4.2183056 6.7905335 3.2873995 5.860218 -5.860636 -7.416116 1.4284438 0.05674678 -4.694795 5.936777 -2.9091418 13.260081 5.491347 -3.8455744 -0.79181224 -0.21033867 7.2513795 4.8293486 -0.15889242 -1.1595474 0.07109697 11.254656 6.514406 -7.0498886 -5.7146325 3.379137 -4.119089 -11.926124 0.1048217 4.079577 -0.0017048419 -6.472119 0.5586639 2.4352307 2.9508448 6.1611743 4.6087956 5.180208 -2.7482235 -0.9687291 2.3616533 7.5398216 -0.3486911 0.6576612 -2.092451 -1.5538707 -0.5303709 3.533855 3.7356222 1.8996557 -1.6950074 0.81398755 -1.5678372 7.428491 1.8656967 2.4275837 1.7922708 1.436694 0.056417465 4.1421165 2.079403 -4.5310693 0.5066205 5.320746 -2.5930355 0.50014126 0.117974356 -6.5592637 3.4000432 -9.293125 0.55853224 -0.50760347 3.8399725 -3.591851 2.5238783 4.2866464 10.063335 -2.2500908 -2.2587955 0.45574036 -3.2707634 -0.16056147 -0.7935252 -5.7408643 -4.0073447 -0.9309727 -1.1976144 -0.19850805 -1.0539484 4.586165 -1.3500451 -2.3575363 -1.5497147 -4.560773 2.6643546 4.973927 5.849858 0.30514768 4.285273 -3.0035605 -1.2126615 4.020221 -4.287427 0.29328758 -0.34122443 1.3877728 -7.1162305 -3.9181426 -0.8067015 -4.000691 2.246614 4.3113 0.8667881 3.9591856 -2.647891 2.199147 -3.8696113 -1.2831662 7.091502 8.704261 3.1659722 0.3780535 0.52704805 1.2169676 -0.6476687 -7.7541966 -1.2305129 -1.9909573 5.846572 8.481183 -1.8823099 2.3246465 -0.32874006 5.783711 2.9069266 4.6329274 -1.2633417 7.921124 -7.3926487 -0.65780777 -7.6295104 -1.5876701 -1.1609101 6.225185 5.3403087	2-(E)-O-feruloyl-D-galactaric acid is o-Feruloylgalactaric acid in which the hydroxy proton replaced by the feruloyl group is the one at C-2 when the galactaric acid molecule is oriented in the D-configuration. It derives from a galactaric acid. It is a conjugate acid of a 2-(E)-O-feruloyl-D-galactarate(2-).
247020	6.190719 5.069206 -1.2483048 -2.5594816 -4.087889 -7.296656 -6.3610287 -0.87583643 2.4662971 9.591183 6.0115685 -4.8744555 -1.8603866 8.909728 2.5213687 1.6214908 10.672997 -2.5396569 -7.976543 6.763005 -6.2168756 -8.9409 -9.827006 -1.4682878 -8.942237 2.4830494 1.3083977 14.444423 -1.1208799 -5.742079 0.66430193 2.4180233 -1.0161419 5.357869 10.35778 -0.014849663 -1.9782676 4.9616866 -5.2149467 1.1593325 -6.2171035 3.0479069 12.469474 0.60917634 0.13430971 -3.0976057 3.3830953 -2.0838108 -3.5438037 5.9365034 5.9101753 -4.7508345 5.8810573 -2.0085714 3.20606 7.1089983 0.7239778 6.9984055 -1.3235658 0.28522477 6.926979 -6.8471274 -3.919902 9.658493 -4.5883303 -2.6252525 1.5995297 3.8941715 2.2317808 -2.5624542 -4.0695844 3.625352 -4.359821 -0.59786886 4.854784 -6.5500417 -2.3468568 8.313267 3.1934192 3.4530272 -3.615064 -3.111586 -0.8730328 7.4984684 3.4912455 -7.247052 5.285863 -3.76867 11.568791 -4.875574 4.6866336 -1.567068 -3.5313518 3.8430727 -2.1999245 4.4874606 -1.383122 0.0028921235 -4.63719 -1.7343148 0.8907343 -9.139326 -9.203987 -0.03916928 6.212075 3.539104 -8.141686 -7.458303 -5.443588 7.728446 -8.081657 2.7306633 5.7903275 0.38185477 7.4326606 -6.5091066 -0.7032678 -0.5302548 5.217143 7.276662 3.0144894 3.1772428 -3.8211782 -2.9726048 7.600486 -9.651965 9.13917 4.283353 -4.9280386 8.895735 3.3222682 2.6417968 -9.524063 3.022653 9.021273 3.303112 6.1027355 3.7490141 8.907922 7.5928764 -6.2359705 0.7924192 1.5676029 5.380305 1.2188284 -5.9199734 -5.9027886 5.920703 -4.9742603 1.9277742 -2.8780549 -1.973655 -4.841864 1.4391569 5.2023034 -1.4441129 7.0487347 4.8592033 6.620219 -3.4504783 -8.120291 1.7743039 -7.2153363 -3.8818207 -11.471932 -2.7969387 8.73843 1.0376736 -5.2130647 -2.5173817 -0.65868366 3.2712839 1.9656751 1.1338851 -2.4117794 -2.210852 0.18989825 9.526759 -1.7228832 3.557011 -3.2650359 6.187679 -7.864161 -0.29031384 5.7372365 -0.5923457 -1.2404301 -0.767657 2.0745616 2.7274477 7.7634234 6.6147485 5.932146 -5.6618648 1.2817326 3.0835366 7.8478794 0.1799933 1.967835 3.4628556 3.601417 -0.9283317 7.0851517 7.75578 5.2608256 5.7673836 2.638123 0.10597102 1.4511539 6.838588 0.59743655 -1.2602957 -5.304244 -6.2407475 2.8838422 3.2608285 0.50673944 -4.4964714 -0.69584185 0.49233055 5.59688 -4.718683 -3.8384027 0.94844204 1.6326758 -7.3666697 -3.3468103 1.4657962 -0.48328882 5.8742847 -1.5402023 -2.0647342 4.894203 -1.3662318 1.6772114 3.9985108 3.810065 0.8708419 -0.84645444 -8.445936 -5.305062 -2.0001442 -4.0919404 1.899745 -5.001707 -1.3729464 -0.8150072 5.703051 -1.4608184 -4.982033 3.1709938 1.7452211 -2.6248105 2.744547 0.54921204 7.574663 5.7901344 -4.8795 1.3529903 1.8793606 -7.1856723 0.9627373 -4.4324055 -1.0551001 -6.060586 -5.1111155 2.1062696 -2.5711951 4.992106 -2.1992548 -2.6927075 0.1122976 -4.5132737 6.860772 7.535792 -1.2113559 -2.9522464 -3.5418706 -2.2462294 -6.2470093 -9.108278 -2.8670163 1.0707664 0.120578334 0.37494993 -8.579312 -11.47097 -1.1311011 10.108996 4.4204235 2.3528426 -2.1997368 12.135233 1.0529573 -3.4933577 -10.664441 2.1178362 -3.3354461 2.8982935 5.7139606	21-hydroxypregnenolone is a hydroxypregnenolone that is pregnenolone which has been substituted by a hydroxy group at position 21. It has a role as a mouse metabolite. It is a hydroxypregnenolone, a 21-hydroxy steroid and a primary alpha-hydroxy ketone.
6436043	5.893035 5.4242043 0.16929911 -6.0137944 -5.071319 -4.2063475 -8.095583 0.8525159 -4.6870847 8.403481 13.074894 -6.051255 6.0769305 8.848698 6.0797143 -5.494081 8.00752 -0.24858335 -10.041072 2.4610753 -0.2481861 -7.939189 -3.6881907 -5.43217 -5.9730105 0.8187106 5.5632286 14.461142 -2.6902876 -8.5784645 -0.7140707 0.4554348 -1.6218698 3.8289027 11.02428 3.96897 3.0273726 1.5228388 0.669132 -0.6861118 2.1903353 0.72995144 5.4027543 -5.924031 -0.21890287 2.707501 0.56168026 -2.2215781 4.4107437e-06 -0.3166879 7.709653 -2.0784795 2.2127657 2.6260228 -0.16657895 1.7103182 -3.2429836 2.0018637 0.21276997 -2.7840142 5.9102893 -1.6404661 -2.5409808 7.185721 -2.4877439 1.265369 1.6553226 2.3610284 2.6733432 -5.9056096 4.102 0.5483873 -9.907542 -2.0332222 -2.0494325 -2.3012052 -5.9413333 7.058925 5.3958893 4.12105 -1.9611623 -0.5974144 -0.1807183 7.2990003 0.6784809 -1.7906529 -3.7107959 -5.7185698 7.102814 -3.0822926 0.7926718 -0.6417349 4.9675217 1.40554 0.10628203 2.3524737 0.7669501 1.4099156 -4.9792013 -0.44568598 3.0286388 -6.988121 -4.5415406 -0.60082895 0.046734087 4.4877334 -1.4388759 -3.7917776 2.406056 2.4577184 -3.1814325 2.6075437 -8.127341 -7.049134 2.9854467 -4.4225297 -2.8405695 4.32313 3.6581788 9.366022 6.1256285 -1.279732 6.3630486 0.76302564 6.290385 -11.3760195 7.3073645 3.7153885 -2.237416 6.3895473 1.6037734 -1.1190674 -8.892331 2.2208788 6.1191697 0.61837333 -0.35233858 -0.8883129 10.622944 8.960088 -2.1262228 0.9390966 0.63070166 3.4220781 5.102487 -14.756394 -6.1788836 3.869978 -4.7860627 -2.5534708 -4.385876 -2.5962 -9.457572 4.1656113 4.4011073 -4.399823 -1.4103326 6.3022656 8.474286 -5.6758184 -4.7848334 5.2727485 -0.04102064 -4.5053706 2.5125034 2.5005457 3.039589 8.1787615 -5.6136217 -1.0324467 0.99854344 10.023994 -0.51134694 3.6954238 -3.5421169 -0.5223503 4.3822875 4.5862203 -1.983633 0.24145019 1.205023 0.046618596 -8.113754 -2.8138933 1.3115529 -1.2205774 -9.516757 3.082316 -2.4629612 0.29595944 4.8314734 5.8602505 2.9667504 -3.1696815 5.332299 3.1498888 8.352783 -3.8097224 4.3887978 3.7923021 4.417863 0.40042737 1.2215269 3.5173004 -2.1192074 -0.74574745 3.8052206 -5.8034515 5.5099893 -1.3354751 -1.72443 5.414941 3.6596005 -3.4111602 4.539087 -2.506459 1.6230092 -2.226027 1.7869438 -0.7055744 3.4074814 1.9834726 -6.050455 0.1912116 -4.324901 2.326703 0.25237292 0.8058256 2.600843 3.3479412 1.4055766 5.967793 1.8361106 -6.1949344 0.9491249 -3.2234483 -1.530353 -4.5995593 -4.308891 -8.971621 -3.1407964 0.4792579 -2.0270956 -2.1634974 -3.108573 3.490987 -2.3288856 2.4354918 -4.3992686 2.5818791 1.2279365 3.652317 0.73528504 0.29748285 1.2713103 -1.8297935 5.461783 -0.9457744 -1.3981526 -4.730621 -2.7076998 -4.054238 -7.57637 -0.44549772 -4.9857626 3.8392296 6.0618744 1.3780466 3.2256255 -1.446249 -1.4938024 -2.8893876 -0.2468813 5.2976303 -2.0849137 1.594289 0.9926508 7.2173195 2.296763 -1.666963 -9.833102 6.9544024 -3.0842676 1.7825515 2.3834598 0.6826817 -2.405545 2.1083977 5.145264 6.5306177 2.575248 2.9648418 4.1378226 2.1316023 -2.7218668 -5.2302356 1.3180614 2.1677933 1.8145106 3.808974	All-trans-3,4-didehydroretinol is a retinoid derived from 3,4-desaturation of the beta-ionone ring of all-trans-retinol. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a retinoid and a vitamin A. It derives from an all-trans-retinol.
27872	-1.633617 2.9466052 -0.8127763 -10.617817 -3.980354 -10.206172 -3.3980787 7.6166034 -1.7738307 0.14104506 8.041221 -8.482858 -2.476412 11.406543 6.8147736 -6.8005776 4.653193 0.521817 -15.508199 8.743996 -8.745726 -11.936733 -5.6179733 -7.1515355 3.38861 0.52336925 -0.45293477 6.656712 0.103068784 -5.123957 0.14279176 -3.3937347 4.802003 1.1562918 1.5790656 7.4401045 1.683495 3.2384753 1.5201123 2.466857 -4.3644667 -3.8193822 -3.5905092 -8.548948 7.544026 3.7605689 11.647445 -6.4665117 -3.8778205 6.308432 12.859681 2.1843653 4.5746536 12.497753 -1.349352 3.1366847 -2.0158367 -4.880849 -5.880583 -0.47106707 1.0713198 -2.3715951 -2.9213717 -2.9000025 -3.921492 7.616378 3.9472625 2.021979 -5.358662 7.7153645 5.4791107 -4.243756 -8.152493 -5.021645 -8.927299 -5.8786774 -4.571938 7.5156054 14.211638 10.93703 -4.3909693 -5.198959 -1.4835958 -1.7525227 4.277192 -2.0359964 1.4479907 1.0895932 9.196752 1.4617147 -3.3479922 -5.5686855 -4.739228 0.7618912 -0.32684937 5.794715 4.5870643 1.3005813 -7.043737 3.4159257 4.4453692 -9.6885605 -10.041515 -5.3718004 2.197846 -2.328615 0.415151 -0.29371524 3.1699343 -1.9587429 -3.9744363 -1.5631957 -4.6407924 2.3783476 8.552072 -3.8324232 3.2416053 -0.04674799 4.6593523 9.970679 8.606916 -4.934386 -7.9716587 -1.7927588 8.851746 -6.6399455 6.0019507 5.737527 -4.8057404 -0.4635736 9.736142 1.672714 -15.803703 6.510145 15.849355 9.312822 -1.9928236 -11.6289835 7.467009 9.581864 -5.197414 -3.5566459 -5.8377233 6.1082735 14.798635 -12.404367 -0.544225 4.0856814 -5.0128946 -1.223848 8.804844 -5.2644467 -19.536337 2.8705962 -2.647261 -1.64513 12.903996 -1.310776 -6.658031 -6.921958 -1.0961273 1.216034 -5.772786 -4.164683 12.30261 -9.758351 14.751814 5.7926545 -2.8220544 -3.3693264 1.197179 1.1998835 10.974557 -6.428156 2.3438535 -2.023996 9.108736 0.37912333 -5.836102 1.8838836 8.462606 -2.466546 -7.709319 -2.1027985 0.12939149 -3.660161 -9.42694 13.225372 0.72200423 -1.0426029 5.852432 -0.3152232 -0.276679 1.4839436 -12.5223255 -6.605755 3.4699483 -3.1766853 -2.5759573 -2.034807 -1.5690451 -16.568092 3.3483286 5.763402 -4.465893 -1.607119 0.3217625 -1.388058 5.497205 2.954758 -3.4255974 12.574424 3.2499676 9.168156 9.233242 -2.0278192 -5.33467 7.298767 -1.6563932 -0.26804546 4.511165 -6.409914 -9.745177 1.6973964 -9.186749 -2.916022 14.2761345 -5.376405 6.738117 -7.813706 4.177344 12.839322 3.138868 -2.23922 -1.0553364 -3.5940077 -4.091707 -0.2016676 0.36637262 -0.18104318 3.2451458 -9.742767 -10.807725 -1.9758688 8.10963 -2.242629 8.007362 2.5761845 -8.418329 2.230548 1.688053 10.449259 10.093541 0.74288833 -10.304314 -3.8599727 6.2365456 -10.068664 11.772377 -8.819864 -1.7086159 -7.623287 1.9334588 3.6352422 -6.4646573 1.3745283 2.6806817 3.9865458 5.350275 4.6837144 10.589933 -1.2409664 3.7126346 16.377035 15.472906 -4.1335998 6.159728 4.767336 0.121981874 -0.6481924 -11.900755 -8.305505 -11.834329 7.27324 9.985223 -5.897475 5.702285 2.0904062 7.573535 1.6406415 7.1933537 -1.5314548 9.319716 -7.51692 3.3365571 -7.9269357 2.3027527 3.127387 8.944344 6.3278184	Erythrosin B is an organic sodium salt that is the disodium salt of 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydroxanthen-9-yl)benzoic acid. It has a role as a fluorescent dye. It contains an erythrosin(2-).
135460966	0.170663 10.34509 -0.43167958 0.027720675 2.7507818 -13.814464 -2.5959172 6.6152787 7.964868 3.6196404 4.571769 -9.523504 -4.05511 11.856931 2.5439436 -2.200639 3.3297243 -2.1417224 -19.314512 7.9843645 -7.6624355 -8.140366 -11.375479 -3.955664 -7.4354663 0.08709026 -1.7518078 5.69408 0.36413577 -5.53726 1.8991497 1.3385202 3.6379879 5.347893 11.734655 1.5633237 0.12217705 6.082538 2.1036687 -4.188032 -4.511538 2.07169 -3.1025572 -2.922036 -6.349527 0.095782235 2.271779 2.4310672 1.1255803 5.8703895 7.954811 -2.811283 4.736571 4.860576 6.7661905 -2.9404955 -1.0735124 -1.816681 -5.8788233 -4.8839912 0.71256006 -2.991276 4.31874 4.87728 -4.924464 0.5420405 0.95456386 4.217032 0.5141848 0.5440762 0.7597809 2.0655658 -8.777854 1.1769829 -1.1053421 0.023035198 -8.5258875 8.487643 3.0112827 4.01482 -2.5968475 -6.2975087 1.0098823 4.3302965 -1.088447 0.009467289 8.074798 3.244787 5.963713 -6.409062 -2.483948 -2.4742503 1.8203003 -0.55068386 -3.1460152 -0.8446105 5.1009097 -0.592005 0.14364365 -0.71069026 2.7162752 1.0350661 -9.934534 -0.17429435 5.476502 -1.4108361 4.003939 1.199287 1.991981 6.725165 -6.719603 -0.9544467 -1.3857945 -2.8510098 11.112035 -4.0811596 -0.00030834973 0.7877194 8.952003 7.104038 8.547968 -0.2863126 -15.897273 -1.2390959 6.7172575 -8.068025 14.616076 4.972941 -3.2241318 8.223793 3.7043896 2.4269168 -10.144489 9.835868 17.332829 2.278119 6.294945 -1.1799368 11.622905 11.076739 0.04852593 -3.1239276 3.3683822 7.2056336 14.078532 -4.0663376 -4.692427 13.409298 -11.569939 1.3074756 9.661336 1.52633 -15.935707 -0.16656432 -2.7339904 2.8732224 13.599651 7.463721 9.672669 -6.479632 -4.932888 -0.62322223 -12.872226 -3.3277607 3.4459214 -7.7305336 19.358189 4.711088 -4.7992578 -2.1866531 3.1216412 1.2414904 8.979963 -6.107277 1.8836308 -1.8459712 7.5517616 2.0587852 4.066285 3.4619896 -3.2195194 -0.48388803 -1.8036318 -3.2176738 7.8625956 -4.0144696 0.2564924 -2.8737097 1.2917508 -5.008391 10.021274 1.9684628 0.8570672 -0.83900225 -4.118824 4.6826262 -0.3170006 -3.9540873 -2.4803474 -1.1646509 0.7321056 -5.384586 6.1242037 7.716865 4.1989 3.4877338 1.0442718 -4.4265647 5.6609716 6.4288383 3.2180586 3.9702737 -1.3956044 5.5625873 0.72726524 6.769869 1.7415125 5.1712003 1.5637672 -3.562473 -2.7976413 -12.784393 -3.3686526 2.8290722 -5.708534 -7.9271317 -2.5975199 -4.3100147 3.2848017 -3.8435593 -1.6637998 4.7818785 -0.38236153 1.1369555 -3.039536 0.028008701 8.025972 -0.8585042 -1.5900418 -2.6615205 1.1828328 -5.755507 -4.161719 -1.0586402 4.994975 -0.8850637 1.1595235 -3.8536406 -0.07204757 -1.8472501 5.6188936 3.515783 1.513942 2.1486018 1.3879659 6.087432 -0.8019537 -12.199498 -3.3752964 -0.9524286 -4.330108 -3.9970655 -1.9006488 3.2488427 -0.31026882 -2.425872 3.0825064 1.5379041 1.5460079 -0.46819192 1.326192 4.5906415 3.3329887 -2.5511246 11.347999 4.1349435 2.7626731 -5.9965715 0.3950803 1.4701017 2.1820722 -5.476738 -1.6925948 0.38551432 4.3911715 -7.9028187 -1.6597977 -3.9729204 3.999012 -3.1705625 1.5850267 -3.4137225 9.506815 -3.5289052 0.95991695 -6.779425 -2.4628134 1.0718824 0.980075 2.7609932	Guanosine 2'-monophosphate is a purine ribonucleoside 2'-monophosphate having guanine as the nucleobase. It has a role as an EC 3.1.27.3 (ribonuclease T1) inhibitor. It is a conjugate acid of a guanosine 2'-monophosphate(2-).
27503	-1.8009741 7.486183 -0.38104928 -5.2046065 -2.6354103 -11.423607 -10.460961 6.653001 -0.825062 2.826158 11.097469 -9.616163 -2.0539665 9.573828 6.1087937 -6.8789783 3.8817174 0.95045954 -17.464834 6.8667912 -9.091382 -7.3632646 -2.3814049 -9.964565 0.018406957 -0.39642796 -1.4853206 9.471789 -5.0635967 -9.089 -2.009388 -5.839355 4.1112995 5.464588 2.9896631 8.00301 2.607019 6.008907 1.5713192 3.3672447 -4.8382244 2.597153 -1.7009892 -7.7379656 0.9612849 -1.0789764 10.302464 -4.9377627 -2.3568866 6.3670254 15.367249 0.61264306 5.9959574 7.795108 1.4681728 -0.33039206 -4.1000395 -7.807591 -6.999526 -0.4036337 -0.32810834 -4.598224 -2.7661784 1.9716897 -1.70919 2.6649628 3.903267 1.4328637 1.2125154 5.284273 4.3795934 0.43855688 -4.951254 0.82811904 -7.622706 -3.0967214 -10.098803 10.574261 8.967549 11.742824 -1.0745872 -9.019276 2.177909 1.2084213 0.9559324 -3.7013705 -0.5939565 3.1084476 11.442845 -2.7488554 -2.9513917 -7.958226 -1.835601 0.4514806 0.88962525 2.0572543 3.0147126 -1.4369324 -5.8880053 -0.16119806 -1.3862526 -8.482916 -9.249202 -4.8933716 3.2498229 0.2657243 0.33166927 -6.66167 2.417489 0.9868416 -5.073482 -2.96032 -6.793024 -0.21299271 11.470262 -2.8575149 0.82897586 -1.3566966 4.993675 8.675772 8.776961 -3.1700854 -8.636893 -5.824961 9.944572 -11.165069 10.700787 11.014825 -4.1790724 2.2569692 7.9177074 2.3799756 -10.612842 6.3579764 13.915647 6.1855755 -1.903362 -6.334636 5.7835417 9.127775 -3.6279502 -6.539447 -1.9354879 9.7241745 17.612358 -8.837906 0.98122823 4.7458386 -5.361757 -1.6821553 11.247276 -3.7385902 -17.789835 0.5717467 -3.5290313 1.1560415 8.945427 1.210551 2.8594122 -8.998027 -6.888963 0.8946244 -4.751838 -5.6310415 14.806328 -8.519074 15.958197 6.928289 -8.01132 -2.123077 1.7713408 2.3177207 9.118034 -3.6256123 3.3787758 -1.4066283 9.232135 3.7641873 -4.584963 -1.1031698 8.47854 -1.4295692 -11.910824 -1.9332043 1.9471213 -1.5468788 -9.622844 7.428606 2.0846765 2.8851156 8.652419 0.4259845 -0.4523173 1.4597771 -9.754954 -1.8095045 4.666683 0.010469496 -3.0829644 -3.0545135 -4.0776367 -10.748161 0.53110564 9.341661 -1.014681 -0.8842243 1.4588253 -3.7258983 6.9990325 5.299801 -4.6923523 6.1770544 2.116196 1.5794817 6.971793 2.6407275 -4.4078155 5.165565 -0.021245182 -3.8983114 3.3519292 -10.10941 -9.701037 -2.6752553 -12.896023 -2.666926 11.145167 -3.0774326 0.5900891 -5.226057 3.7982278 14.6419325 1.530844 -3.3233852 -2.8773406 -2.8770394 1.5468554 0.34113038 -1.8067398 -2.6394994 4.548563 -9.335668 -7.980148 -2.9225821 5.3115196 -3.9179485 6.4553704 3.126277 -6.913997 3.8576417 5.546702 8.7192135 7.5252233 -0.7155967 -7.7478857 -0.95984256 6.473245 -9.3186245 2.9367676 -10.5806465 2.4233356 -6.447419 -3.2690792 5.005648 -8.287469 -0.9814686 -5.1452804 1.1915907 4.095294 5.2705064 7.217403 -2.986693 3.6999774 14.836596 16.99304 -0.25897557 7.2261 3.9220715 0.3621254 -1.2697268 -10.393287 -9.697947 -7.8111916 7.187639 10.327527 -4.0496345 4.570318 -0.4082576 9.920649 1.4651134 7.025008 2.1117773 12.919777 -6.1902757 4.9141393 -6.5547295 -0.4002725 -0.6600812 5.0905223 7.102501	Disodium cromoglycate is an organic sodium salt that is the disodium salt of cromoglycic acid. It has a role as an anti-asthmatic drug and a drug allergen. It contains a cromoglycate(2-).
102515501	2.9957588 13.818602 2.6801567 -8.704169 7.4530597 -20.429098 -8.606344 13.842772 1.6135821 8.160123 10.184172 -18.33529 -1.5754741 8.756834 4.7446895 -6.372082 1.5517715 4.144223 -26.223127 5.943116 -13.718256 -10.440831 -11.12715 -17.218119 -8.282716 7.8766046 -2.3488965 14.912345 -6.116444 -11.682825 2.0502105 -2.7840803 3.5072465 8.228439 14.877831 5.4311347 -2.8761382 19.00926 1.3862773 2.7070036 -10.136036 -4.8686986 -1.0048989 -5.5114875 -14.725106 -2.0010867 3.48315 2.6168022 -1.0641388 11.594739 15.869887 0.92539275 10.246206 9.510477 10.007619 -8.880647 -2.2465694 -6.12701 -5.634529 -6.3300304 -2.2825856 -12.467933 2.4448545 11.934584 0.88730085 0.75681084 -0.36103326 0.6246716 3.3249156 0.73857653 0.2066566 0.16098595 -10.587744 8.119449 -3.52256 -0.42408714 -10.918685 13.443706 5.3413725 6.8809876 -6.5417824 -8.044393 1.3588274 7.9965053 0.66789114 0.38288382 11.614851 4.6262407 16.711073 -11.945155 0.053478815 0.4025356 6.7101855 -2.275218 -2.321472 -2.6614568 7.2463074 -1.2147326 1.1784952 4.9531307 6.426049 3.7238624 -14.123754 -1.0568379 -1.8589461 3.8694398 6.153537 -2.3171074 6.9047275 14.861725 -10.685049 4.0148253 -9.749962 -4.4818053 14.392077 -4.471123 1.8650537 2.8829913 14.93017 15.161821 18.86518 1.1487404 -22.67386 -1.6648691 13.399402 -23.511847 21.460894 16.553257 -0.13371862 12.573014 13.362537 -3.1872659 -13.303263 12.229553 22.957773 2.1129284 7.416222 -0.96405184 21.680038 9.791679 -5.2947736 -1.1747009 3.8628817 11.270576 25.169783 -19.94346 -7.6074452 21.932503 -20.823296 3.3288312 16.481333 -1.5941206 -22.02572 1.6230257 -8.6600485 6.900006 16.873766 16.818123 21.237486 -7.774197 -12.648738 1.0985503 -16.148026 -10.952011 11.517531 -7.124893 26.262917 13.606275 -8.475758 2.8898761 6.464725 6.652903 9.70999 -5.0433726 1.2826694 -4.1158705 17.818838 3.0438707 -8.699965 -7.893219 2.5475838 0.5870732 -7.816762 -4.754655 14.522655 1.5113416 -4.7183766 -1.6449184 3.078597 3.959709 15.6478615 10.462096 -3.1444442 -1.5234627 -7.716637 2.4224293 -0.7844358 1.8657429 2.615261 -0.83402765 -6.5672545 -9.696491 8.647559 11.717612 5.034028 -4.586419 1.9565271 -4.804521 8.867646 8.529502 -2.391694 4.452247 4.409092 -1.2283995 -0.16065624 6.5581503 -5.5860143 4.834094 10.106 -7.6200366 -2.6294172 -11.604938 -11.517513 4.5930867 -22.617714 -4.5104756 -2.769211 -4.9592056 -2.3181581 0.71008635 -0.36997324 10.578216 -4.309325 -5.21947 -2.3189538 2.684505 16.443144 -0.06854947 -3.8497267 -1.4375228 0.5856468 -10.0443 -2.5924044 -3.3759925 7.7558 1.1221448 4.920753 -6.2013226 -5.269667 4.077927 9.460487 5.7955575 2.3949082 1.0513848 0.30216438 5.0373907 4.267634 -20.116991 -9.864732 -8.854534 -3.0435765 -9.018026 -1.4999801 0.7383157 2.8339977 -3.932191 0.2173069 -2.7507427 6.660562 -0.010908663 -3.6737947 1.1944652 6.656583 3.8700328 16.367722 9.8459215 0.65803605 -7.5799913 5.6808634 -0.31300458 -3.559665 -10.304024 -6.3016424 -0.66829467 11.819061 -5.5979743 2.8913558 -6.7233534 9.804767 0.46041757 11.787407 2.2533307 13.505474 -3.5629413 5.7548566 -12.836257 4.262379 0.0659543 4.2516603 8.365059	17-(4-hydroxyphenyl)heptadecanoyl-AMP(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 17-(4-hydroxyphenyl)heptadecanoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 17-(4-hydroxyphenyl)heptadecanoyl-AMP.
16738682	-0.9494934 13.081332 0.37622803 0.94890153 1.6191738 -24.15055 2.8880956 6.540338 13.678294 3.734726 3.0149226 -8.0142 -6.8765316 10.628454 2.7763777 -3.0755093 6.0237756 -4.1158094 -25.60978 14.297312 -10.144835 -15.382483 -13.626408 -6.471987 -9.747127 0.61702216 0.7820103 8.893013 -1.7958937 -8.709511 -0.30070236 -0.23493993 5.6336493 10.438231 17.359745 3.7567825 0.79776 9.365522 1.422248 -1.5581127 -9.164974 8.267203 -2.5124838 -4.0612507 -9.559826 0.30347285 2.7715206 4.1715646 -1.1881075 12.998478 13.552707 -3.4382343 8.030149 6.1152763 14.728645 -3.2726882 -4.3360577 2.302079 -7.5473886 -4.4232893 4.3391447 -5.603122 5.6152344 8.227034 -8.912168 3.1515393 4.3729367 5.058669 4.129199 -4.2804933 3.80874 6.705924 -15.415612 5.221498 -0.9827237 -4.551926 -19.209114 12.125339 2.5381186 5.8005834 -8.236371 -11.593231 -2.6806898 4.2608337 1.4793191 -3.8705308 10.954134 5.2660723 9.448115 -6.3696227 -3.065202 -2.403298 2.7479157 5.554358 -5.890356 -1.6404053 11.738721 -1.1919398 2.1563578 -3.6582649 8.027405 2.0893183 -16.3134 -2.2598665 7.370342 0.4700448 0.49713063 -2.1060376 2.2369287 11.257889 -10.944999 -1.0696046 -1.3595823 -1.3287764 15.5219755 -7.1153545 -1.5751895 2.9740496 11.878266 8.939426 10.944299 0.82817847 -18.54501 -4.4087586 9.522634 -18.067846 22.020287 11.667757 -7.8709455 13.677401 4.236401 5.758879 -16.925537 16.998556 26.785261 2.7370582 9.707503 -0.31128442 19.660814 17.031542 -1.8458471 -3.2878487 2.971875 8.044616 25.567593 -10.25205 -5.9948554 20.973299 -14.499655 2.159631 12.636153 2.7131064 -19.157845 1.4234283 -0.34947094 6.191473 20.430477 11.678945 18.303068 -8.469339 -16.250599 0.8900554 -17.724686 -2.6098795 5.4801164 -9.017039 31.548864 8.682382 -14.11106 -3.1947215 8.904952 10.257058 11.884302 -3.9763224 -1.8511198 -2.96806 18.732489 10.840166 1.0889777 3.0921438 -6.6999984 0.21592501 -10.8970585 -0.77658147 6.1767025 -3.97162 0.89261794 -6.7479343 2.254643 -4.809951 12.520396 6.3443108 6.1160107 1.5826137 -2.9703274 8.25542 5.5755653 -2.0727022 -3.7667966 -0.041672 -5.512506 -6.4689956 7.9333205 14.867677 6.966993 4.284617 1.5484793 -2.311551 5.2372804 10.395117 4.521958 0.002352327 -5.625927 2.014422 -1.3749136 8.17483 -2.8514135 3.1472926 7.220452 -4.5448084 -4.7375 -7.88921 -5.756724 6.736287 -6.673171 -10.799726 -8.72293 1.1570363 2.8024912 -0.56039464 0.5513208 7.017178 0.07377884 2.2992609 -4.8705115 -0.5262984 11.469984 -1.7012008 -10.514473 -6.4276505 0.49406177 -4.1835966 -5.2396603 -2.9148371 8.488002 -2.0845208 2.661906 -6.3450665 -2.950931 -2.970578 8.594771 5.6229515 -1.564074 4.7622085 3.1150718 10.762092 0.39903712 -16.763773 -5.4014807 2.6778982 -5.8837442 -5.0989237 -1.7083272 0.16835208 0.6464261 -4.589828 6.3140755 3.3724236 7.021621 -2.7477052 1.8929703 2.9154768 5.462193 -1.7079933 16.732092 12.366368 -1.0724819 -9.699289 2.8590384 5.7767086 0.47009945 -6.6568155 -2.2590945 0.6860802 8.4131975 -11.869612 -3.7603936 -6.0894666 10.618155 0.91771376 5.66409 -9.428206 17.738539 -6.001339 2.3202171 -13.904112 -5.4954886 -2.3051043 7.727495 6.4460797	UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid is a UDP-amino sugar having N-acetyl-2-amino-2-deoxy-D-glucuronic acid as the sugar component. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate and an UDP-2-acetamido-2-deoxy-D-glucuronate(3-).
9546802	6.1721506 12.436441 4.05747 -11.767854 4.9921713 -11.395748 -6.0888777 11.818362 -7.8621473 7.543158 12.053756 -13.634477 3.0188196 -5.080315 -3.5142875 -7.261337 0.5068 11.543658 -19.902485 0.66260225 -9.832819 -6.431041 -0.9172036 -22.601336 -6.823262 12.316109 -0.3255039 17.607868 -11.814921 -11.262363 1.665127 -8.459249 -2.758376 11.173605 15.612812 9.985713 -8.223617 25.919575 -3.5525215 10.982358 -4.866721 -14.175477 -3.1689792 -7.478807 -20.59216 0.1770911 -3.4341824 6.8636785 -1.7430527 11.309259 14.794493 6.355966 11.069679 10.494423 9.849577 -14.429086 2.7195826 -3.4312441 -1.692781 -8.384061 -3.710861 -19.046408 4.3465395 24.481083 9.07445 2.0270545 0.5101011 -3.4262116 9.945473 -2.3200612 0.37242892 -0.56355894 -12.105793 11.715416 -4.450257 2.1813283 -5.8981123 13.393502 4.0325503 4.975473 -12.702463 -3.3188548 0.12864318 12.804223 3.1379757 -0.4635262 8.044944 7.825578 24.519732 -12.9087925 3.7022357 10.96553 11.417392 -2.1681824 -1.8694625 -2.3677192 6.6741276 -2.850052 12.679918 13.169391 11.787245 9.925291 -9.922691 -1.9309646 -17.387165 7.650766 4.961647 -0.4448642 7.057536 19.287527 -9.74556 7.6848426 -17.05364 -2.5230093 3.869825 0.24348792 -5.162278 6.1989 11.957536 16.226847 22.511492 6.0617433 -14.379664 -0.91860396 8.821284 -30.117167 17.452875 22.108028 2.2748277 15.885629 22.191917 -12.419303 -8.927575 11.247293 16.759035 -4.4178934 8.75978 6.664577 26.693466 3.3988032 -11.721661 1.3808757 -0.5530085 9.342362 22.38341 -29.56973 -9.058334 24.343313 -18.800138 3.561036 7.8515835 1.668054 -14.516145 4.443908 -10.395885 8.88839 13.785542 22.356747 29.860699 -3.8179755 -21.304152 3.8368857 -13.963701 -13.522961 14.886165 -0.25391483 14.667498 17.728313 -11.580548 13.515903 10.538289 17.210358 -1.2865988 1.3105887 -5.071314 -2.9429162 28.30226 9.978097 -20.916317 -22.789902 2.128565 2.5920832 -9.166039 1.5024111 14.782892 9.366835 -2.2067206 0.77116716 9.759051 14.7075815 5.543811 25.870768 -3.0256526 -2.232022 -1.5555339 3.3419871 4.004395 12.4775915 7.3586407 3.1903913 -15.500263 -2.88622 8.397348 8.503335 5.1507263 -11.490639 1.1340699 0.67775345 0.8398255 4.220544 -8.8668165 -1.8473322 8.915833 -17.067743 -0.17118606 -0.4804495 -11.524543 -3.2340565 19.3445 -5.2600274 -7.4464197 10.871803 -10.911366 10.417941 -34.5357 2.703772 -11.456513 0.9538238 -11.23288 11.869968 2.5592654 6.2552867 -10.96599 -10.026493 1.9110277 2.6886997 24.584564 -0.87551177 -9.512766 -0.13141078 -0.93664193 -3.5860593 6.687806 -5.365864 7.5541744 4.6484447 3.701877 -4.505961 -5.745134 15.003589 12.03376 -1.8547199 -1.5897102 1.7462192 3.6520772 -4.5588636 11.235391 -17.58211 -11.868398 -7.3351946 4.504087 -11.1351 -1.0831105 -9.187905 14.190363 -1.6503931 2.211703 -10.491133 13.717396 -7.4496 -10.0204525 -4.810294 5.4095917 1.4890758 5.074586 24.011103 -8.162116 -12.508127 13.093235 -6.071459 -7.1846128 -3.467856 -8.079526 -4.929828 17.00317 5.86816 4.684185 -5.406274 11.8911085 8.581169 16.077442 3.0534964 12.553162 -2.2216988 9.197542 -13.396569 7.4692135 0.61852187 6.9667497 11.184733	1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid. It is a tautomer of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion.
25108320	5.393834 4.4562826 -1.5635843 -1.0640745 -2.7853673 -7.489156 -5.4097524 -1.3242303 3.7452812 8.249557 4.4970903 -5.007375 -2.7511573 10.341483 3.314888 1.9160007 10.364729 -3.1066327 -8.596066 6.8719783 -5.930597 -8.698274 -7.5589027 -0.45542285 -7.9680614 3.013959 0.7974931 12.230026 0.26853174 -5.3662305 1.376302 2.7875817 -0.63159376 4.9731736 10.401887 -0.6685716 -1.4322064 4.5517435 -4.4682703 0.53730965 -6.869818 2.3102736 10.559126 -0.02620554 0.6671296 -2.7740033 3.066836 -2.0473018 -2.6787221 6.3380575 5.2296586 -4.17461 6.2056656 -2.6341555 3.5476406 6.7865024 -0.4872105 6.8968515 -1.7266791 0.53922933 7.0687833 -7.1928024 -3.7302573 8.311798 -4.0601087 -2.9845552 0.9348484 5.7072616 0.5296456 -4.5144343 -4.237898 2.4472625 -4.890797 -0.20337415 4.875543 -6.862195 -3.0735476 8.61675 3.7099447 3.7749696 -2.487753 -2.2977846 -1.5806191 7.1563125 2.542817 -6.7884836 5.918303 -3.8401046 10.298912 -4.3890915 4.947127 -1.975931 -3.5131636 2.5179362 -1.8181043 3.7635062 -1.1062692 1.5957172 -4.3059087 -2.202822 1.3018427 -8.642761 -8.924845 1.6161675 7.715132 3.5168579 -6.5467186 -6.178175 -5.5955772 5.98503 -7.84209 3.9077315 7.1683307 -0.49970376 7.892047 -7.087562 -0.26307493 0.0741578 5.8553095 6.7708297 3.9862826 2.7091572 -4.2168336 -3.3718793 7.69801 -9.564488 8.841343 4.1046977 -6.112595 7.584427 2.5372932 3.5965447 -8.6968 2.671165 9.585639 3.3652472 5.6905932 2.417439 7.2604337 7.867647 -6.5006475 1.0747842 1.7975526 3.6138349 2.2122467 -3.210919 -6.067225 5.364172 -4.495775 1.3073999 -0.9280992 -2.1133199 -5.4252567 2.3344593 4.3673534 -1.3156714 7.427219 3.694814 6.8333535 -3.4664414 -7.391932 1.7235596 -6.8967247 -2.2036605 -10.422291 -2.0654957 9.924738 1.1383766 -5.234556 -2.970636 0.10765439 4.0923567 2.3032598 1.7532505 -2.2506769 -2.0680673 -0.16665703 8.525337 -1.6289469 4.173161 -3.5074978 5.6017637 -7.955616 -1.0687213 4.680364 -1.4135242 -1.3083022 -1.7385792 2.466329 2.8548563 7.5267754 5.42687 4.7571087 -4.5871496 2.1978672 3.1295538 6.2946067 -0.6470919 2.3214085 4.02025 4.764409 -0.42394474 5.7734714 6.259242 5.4637847 5.4721546 2.5077653 -0.7566353 1.4926987 5.9080706 0.50588864 -0.6721498 -5.326137 -5.075254 0.77540684 3.6233878 0.7298555 -3.5671136 -0.67415255 -1.4023681 4.3784986 -6.8682365 -2.873115 1.4292746 2.1612835 -8.611809 -4.7651777 0.67951405 0.640663 5.0882645 0.019409508 -0.8332072 5.6493397 0.38826492 0.3475986 2.7341688 4.0956345 1.3661414 -1.8431823 -7.931514 -6.744272 -2.7524931 -4.7731333 2.467173 -3.7639313 -0.14503947 -0.63113594 4.6958795 -1.6002128 -5.835923 1.9932952 1.9678437 -3.697648 3.8898067 1.4107175 7.6721554 4.875319 -5.058168 0.55548525 3.3829699 -7.3277955 2.298083 -3.5082564 -0.6373515 -5.751905 -5.316293 1.8635132 -2.4273126 4.76169 -0.320252 -1.4556227 -0.84988713 -4.521954 5.975568 7.5331125 0.09920817 -2.238721 -2.5715346 -1.3847961 -5.540821 -7.3406997 -3.5249631 2.054306 0.7922962 0.4637509 -8.244464 -11.14285 -1.947355 9.387264 4.687343 0.54249096 -3.036719 12.385047 0.88282555 -3.4030895 -10.528487 2.0707533 -3.719202 2.7174613 5.0156155	Androst-5-ene-3beta,7alpha,17beta-triol is a 3beta-hydroxy steroid that is beta-hydroxyandrost-5-ene carrying two additional hydroxy groups at positions 7alpha and 17beta. It is a triol, a 17beta-hydroxy steroid, a 7alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.
4806	-2.2028983 7.737178 -4.976803 -5.831083 3.3682625 -9.596233 -7.3459544 6.3453636 -4.9089694 2.8854995 5.329734 -5.7610297 1.3143835 4.9735093 5.242056 -4.052133 1.1703705 1.2673411 -9.713502 6.6078563 -7.522613 -3.3508444 -0.5995912 -8.802567 0.85437655 -2.4072092 0.64834845 5.9558754 -4.9044237 -6.634569 -2.0097954 -0.9150039 2.9941466 6.447523 -0.9910499 8.683653 4.125498 3.8257272 -0.02488453 1.8038687 -3.637143 4.0642705 3.417148 -1.3088481 -5.766859 -2.557207 10.398506 -5.7465906 -4.333837 4.0462403 8.512394 3.0755308 5.7577543 5.1584654 -1.9765698 -1.286958 -2.9231262 -4.0642853 -5.761423 -2.077352 2.154886 -0.8482453 1.346758 1.5366005 -6.429818 5.5375113 0.26436716 1.6909341 -1.9841164 3.9008121 2.1694088 3.6611202 -5.305683 -0.1835953 -5.419533 -0.82051915 -8.926798 5.211049 9.413526 10.858054 1.654749 -5.355477 1.7662299 3.0491326 -2.560596 -1.5725622 -1.4401853 -0.07810724 8.995515 -1.1072782 -4.353787 -7.8487053 -3.0858061 5.5385346 0.016324759 1.5467781 4.4822836 -3.6157568 -8.8481045 1.3590322 -4.5034738 -4.063096 -7.9666715 -2.984705 4.9902806 -0.94089913 -2.4621212 -6.5658383 1.4928774 3.7299385 -7.022022 -5.0425863 -5.7368283 -3.900734 4.602505 -3.074806 6.191539 4.6920342 -1.1553081 10.119367 3.7044985 -5.240028 -5.9261446 -3.3355012 10.996145 -5.70169 10.705868 5.1346903 0.73909104 2.862227 8.295412 1.036 -9.390853 6.353575 7.2650194 1.1919774 -2.8238773 -9.166797 2.9663615 7.4568276 -2.1463754 -1.4493301 -0.5834935 3.197585 12.319365 -9.197838 -4.091563 4.7015615 -9.057453 1.1725556 12.004295 -7.7956266 -8.85811 1.7121649 -0.6968227 -3.4104788 4.626187 -1.4170902 1.8768427 -9.516907 -1.1061319 -2.5958748 -9.14201 -0.3695695 5.451973 -6.6709843 12.840869 4.2757983 -5.2051196 -5.8530407 0.33285946 -4.0135264 10.005835 -0.6566126 4.637781 -3.6621993 6.914725 2.2813604 -6.6732035 -0.85362285 10.4136915 0.3906157 -4.878573 -0.49424076 5.1989117 3.0659494 -7.812689 3.8392174 -2.6988034 -0.5652499 12.764268 -2.367818 1.4807703 -2.5350957 -6.5560155 -5.6850615 4.142731 0.31615794 -1.2047789 -3.1919723 -0.9267168 -14.475653 2.8551357 6.3843236 -0.3626917 4.103583 2.9501703 -2.1984267 10.094616 6.3805385 -2.08374 9.633042 2.9026039 4.9118414 8.050995 3.6090238 -5.0368004 1.8108387 -1.9575762 -3.6444187 1.8819975 -8.365047 -11.376858 -2.7276196 -7.8009815 0.63202673 8.099822 -1.0994735 2.346171 -2.828577 -0.22059602 12.540585 0.2599062 -3.4217484 -1.8098366 2.7873998 -2.4099631 0.3007858 1.1137569 -0.3247629 1.4494795 -5.767622 -4.6650233 0.3356698 -1.7950305 -3.466407 7.8544235 -0.7882742 -6.253655 2.9576552 3.9277806 7.947103 6.296796 -2.091091 -9.189511 -0.11733632 6.1246486 -3.9673612 2.6740568 -7.8279133 -0.9598666 -4.099406 -4.9382854 5.1663156 -6.330562 -3.0096467 -1.3104298 4.809032 1.2955083 5.7367907 2.7942405 -0.13107815 4.4836707 11.448857 12.480812 -8.344634 3.088207 5.237175 0.27116767 0.14660451 -9.228683 -7.2196 -2.9729402 9.059014 5.809425 -4.5666795 7.3167725 -1.8351783 4.4414043 -3.271925 7.4960904 -1.8782402 6.7976227 -3.7627738 0.780854 -6.882964 1.2922977 3.1893046 2.6618621 4.41914	Phthalylsulfathiazole is a sulfonamide incorporating 2-carboxybenzamido and 1,3-thiazol-2-yl moieties that is a broad-spectrum antibiotic indicated in the treatment of dysentery, colitis, gastroenteritis and intestinal surgery. It is a sulfonamide, a member of 1,3-thiazoles, a dicarboxylic acid monoamide and a sulfonamide antibiotic. It derives from a phthalic acid.
56927792	-1.4289372 8.533391 -4.1894865 1.678122 -1.0932302 -19.965946 -7.7480683 -0.22433996 9.56955 13.46358 2.6668172 -5.3023305 -9.493211 21.511864 10.546175 -1.5599624 10.699509 -6.4005823 -33.68421 14.7309675 -10.172998 -23.73058 -13.925779 -1.1295897 -9.754336 4.271674 -3.5373433 14.020883 2.422754 -14.927632 3.882753 -5.631861 -1.1668415 13.503333 24.803907 -1.1760458 -5.624852 18.166775 -5.5003705 -5.328984 -12.335114 7.95296 5.814897 -6.130208 -2.513784 -9.770213 0.6735064 0.8433639 2.5695431 24.405287 12.75433 -10.235686 19.184042 -2.6784492 15.650361 3.903748 -8.256636 5.6486454 -9.166118 -0.81625247 8.006088 -7.521787 -2.9635873 16.63292 -5.85592 -2.8641589 5.0745196 10.915776 2.0469806 -9.101268 -3.596334 5.0031075 -17.43016 5.4652042 3.193604 -8.33944 -17.165789 16.754402 1.835687 11.124782 -12.537208 -3.7778845 2.9240215 8.469021 6.069324 -8.806477 12.066224 -6.244016 15.62593 -8.898192 -2.8687859 4.3831587 2.016156 0.66223365 -5.8183246 0.6451622 2.9746287 4.978036 3.493273 -9.310196 7.7608986 -9.480292 -16.001787 0.19354627 15.2807865 8.181787 1.0077932 -10.880877 -5.2032795 7.9675827 -12.003088 1.4523644 -1.8537025 -3.9280095 19.763334 -8.980994 1.6651423 4.6647115 13.408269 6.4397545 11.243959 3.6089761 -12.711399 -2.409888 13.122108 -30.48717 25.578856 6.0630713 -14.90208 14.2390785 9.03115 4.010982 -18.985914 18.883665 26.5931 8.562374 10.082462 2.7553678 12.605453 20.345749 -6.7315974 -2.0240288 -2.1370723 3.400869 19.965816 -3.0662487 -7.132353 17.112162 -18.352604 1.8063289 9.31955 -1.239425 -20.93775 5.222724 -4.9875126 1.2770365 21.359379 9.226553 18.79811 -9.786283 -19.73069 3.5605311 -11.616451 -1.5465583 8.127163 -3.0451038 29.006212 14.706861 -19.898664 -2.1936402 11.44324 18.307783 6.1262345 2.8660967 -2.6462512 -4.3533144 8.931023 12.722893 -2.1393495 1.8285246 -9.465898 6.6884317 -12.316867 -4.678977 3.4375925 -11.395169 -8.835674 -0.3597933 4.613505 0.78731984 8.098582 6.3469267 0.7776235 8.546611 4.315362 3.5738592 6.018335 0.3481339 3.0815904 9.319994 1.4450345 -8.558242 6.640516 18.219734 6.7548113 1.5992205 -1.2810755 -3.4666617 -0.14500384 7.2402782 1.926347 -0.7516117 -3.1722171 -10.554385 -4.824086 9.423618 0.7819581 2.5935786 -1.4850528 -11.06532 -1.0523702 -9.673937 -0.68208754 7.4832883 -7.9181056 -14.3115 -13.395528 -0.19407582 5.4636517 2.0435998 6.1969485 4.402418 8.888275 -3.0873113 -3.6026113 1.6845546 14.654102 -3.4728389 -15.332057 -13.009991 -6.950261 -3.1482742 -4.3798914 -0.11727214 2.8958197 -1.8299575 2.7324994 -5.37178 -5.5469556 -13.798032 8.334041 6.177222 -5.7735043 11.338618 9.913797 10.007559 6.8899755 -16.274406 -6.068364 3.051482 -11.958511 -0.45098168 -9.953127 -6.018363 -4.5694647 -4.594347 5.268283 -2.1582427 9.929319 3.3994813 1.7031703 -6.7417984 -0.41649914 -0.595696 15.191132 3.556557 0.4392165 -2.9824533 6.0339885 1.1202339 -8.689312 -7.3073435 0.9599272 10.043812 8.599869 -12.816054 -9.642408 -4.155718 14.9802065 6.383373 -3.4303179 -8.093809 24.864408 -4.1972604 0.3451301 -20.154049 1.865038 -5.524083 1.3355733 10.348851	Mycinamicin III(1+) is a mycinamicin cation that is the conjugate acid of mycinamicin III, obtained by protnation of the tertiary amino group.
5364508	3.9489517 4.7949114 2.1238978 -7.6009264 1.0823653 -3.8389225 -4.107155 5.608825 -6.686088 5.049666 7.3209596 -8.092972 3.274696 -2.8533883 -1.8667603 -4.894955 0.42965683 6.959122 -9.682145 -0.8749701 -3.916593 -2.3038256 1.1377188 -13.121806 -3.2694597 7.0105567 0.26287508 9.89448 -6.7200246 -6.039258 1.1220483 -5.449564 -1.8570849 6.141605 8.666299 6.048765 -4.8361306 14.396554 -1.648821 7.485221 -1.4643973 -9.038632 -0.83880484 -3.0593288 -10.2212715 0.14489032 -2.7066112 3.4433694 -1.0894924 6.397381 7.8491096 4.1728983 6.355702 6.482018 4.2291193 -8.228829 1.0501262 -2.2272782 0.52348584 -3.1549642 -1.9685895 -11.503588 -0.3235556 14.307085 6.9751997 1.1955013 -0.7632951 -1.7957594 4.8983035 -2.9635167 -0.07743065 -2.923347 -5.173075 6.1730785 -1.992616 1.1749065 -1.5967398 7.4030495 2.1034567 1.3055373 -7.1011925 -0.8243216 0.8391856 8.428511 1.9619945 0.1125973 2.7923207 2.8219943 13.52208 -7.713345 3.0384836 7.4370155 7.2128606 -1.2846463 0.6491287 -1.4958106 2.1760721 -0.021245742 6.7930493 7.5257144 4.9517546 4.172645 -5.250869 -0.42454034 -10.50909 6.385772 2.4833782 0.34674728 3.9312663 10.078167 -4.728003 5.7854257 -9.971086 -2.3713617 0.076017365 0.26093578 -2.5996163 4.913841 6.7463074 9.969719 13.029838 3.1779516 -4.574238 -0.6265523 5.2273016 -17.21837 7.5393624 11.727737 1.5760853 8.3475685 12.873063 -8.2505865 -4.3798995 4.94498 7.6969223 -2.5797608 5.0146365 3.8328009 13.786103 1.0405041 -7.2434235 1.9106588 -0.28326663 4.464543 11.141913 -17.08657 -5.617298 11.192115 -9.346426 1.6479983 1.9741478 -0.25641328 -8.059207 3.3305914 -5.412419 3.8695712 5.3263593 11.289452 16.61141 -1.5345945 -12.1754055 3.2425678 -6.093038 -7.721674 8.539025 1.3634787 5.7820773 11.509641 -5.9952936 8.104335 5.0275984 9.654482 -1.9947591 2.5637758 -2.659361 -0.56728905 14.577019 5.342879 -12.943888 -12.664977 1.6135195 2.1660745 -4.925571 1.3986958 7.92749 4.7903614 -3.0018065 0.6344462 5.044524 9.286401 1.4149909 14.046838 -2.5968702 -0.96387434 0.56717837 1.6572 2.3760436 7.166118 5.896578 2.8000638 -6.8967676 -0.6619375 3.230366 3.3675776 1.5241874 -8.067233 1.0168924 0.025854193 0.5758144 0.99968636 -5.7254243 -0.20171154 6.864347 -10.957722 1.5846763 -1.8874311 -6.4936323 -3.461682 9.698053 -3.5150354 -3.9874084 7.7701907 -6.662288 5.3649306 -20.255255 3.74023 -5.8749433 0.06820874 -6.6622963 7.099971 1.7017183 2.0392647 -4.8954115 -6.085609 0.9827379 1.7685523 12.765947 -0.7267222 -4.891724 -0.46428645 -1.7753676 -2.7760482 4.174911 -2.2341106 1.906709 3.911485 3.1317215 -2.2497587 -4.5699487 9.536627 6.8297954 -1.4770594 -1.4340913 0.9703388 2.3320296 -3.9589465 7.105877 -7.4252687 -7.550252 -5.351548 2.2371025 -5.707928 -2.565159 -5.2775335 6.0087194 0.17010061 0.9488554 -6.9265194 8.347143 -2.8562853 -5.6891694 -4.90133 2.1181116 3.0324695 -0.10560323 12.189206 -4.267152 -3.7139752 8.821349 -5.212873 -6.6769166 0.08407789 -4.1284633 -1.8438731 9.013853 6.081014 2.7235627 -3.1354604 6.9747114 7.414491 8.732453 3.4549758 6.3686266 0.093638904 4.9103026 -6.3701167 6.302792 0.0024323314 3.1038067 5.5918956	Ethyl (13Z)-docosenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (13Z)-docosenoic acid with the hydroxy group of ethanol. It derives from an erucic acid.
64715	5.8529596 7.349292 -3.7569501 -1.2714943 -2.181673 -6.668501 -7.9203496 2.1324363 1.1419859 8.236069 2.0503087 -5.8933153 -2.2715788 9.345714 2.1051495 0.047057465 5.8392506 -0.80723965 -10.85358 5.8449297 -6.697987 -10.745833 -7.4345155 -2.930543 -6.3186245 3.8042154 1.4119217 12.813036 -0.830854 -6.6449347 2.3496966 -3.5658717 -1.2349669 6.6903257 10.979363 -1.6853491 -2.2667217 5.977633 -4.4225183 -0.59075665 -4.3724756 4.118361 8.111243 -1.1255113 -3.2354672 -6.4464927 1.732725 -0.79582095 0.5020763 8.1518135 6.650203 -3.590894 6.779055 -0.1474078 3.8054752 2.168133 -0.8123095 1.7832487 -2.347431 -0.24771976 5.2917404 -6.7855883 -1.8507663 10.148647 -2.219067 -2.311344 2.8776278 6.244902 1.9609939 -2.944159 -2.8712945 4.49715 -7.051516 -0.69442743 3.3749094 -4.018833 -6.0992694 10.438982 3.0445144 5.716967 -4.871287 -1.5052946 2.357307 6.5149984 3.2481692 -6.936624 4.076446 -4.7506948 12.345848 -7.240608 1.4510257 1.344566 -0.31430262 0.36701962 -3.006139 3.4531262 -0.6130218 0.99990946 -2.4396071 -3.8526833 0.34578645 -6.6088223 -8.984836 -0.8704356 7.193868 2.7240524 -3.3550844 -5.852366 -3.4328876 6.7207146 -4.981713 -1.6294928 -1.1289016 -0.090160854 7.8217015 -4.1675053 2.1876047 2.8185725 7.158888 5.4638047 4.757937 0.77078855 -5.318202 -1.7118253 7.381088 -12.571006 13.340402 5.230193 -4.8394513 7.3503237 8.902872 2.540202 -10.240466 6.5757 12.639267 2.249342 3.8963335 4.1117015 5.4171753 8.575468 -2.6056151 -1.1881492 -2.6615791 4.0377054 6.194194 -4.97183 -3.8498623 5.9086995 -6.649087 2.263775 1.3787053 -1.2871661 -11.0576935 2.1175659 -0.7790727 -2.1245182 9.637733 6.074715 7.6443796 -5.6311555 -11.24696 0.9121501 -5.6573 -5.178363 -1.2068379 -2.8306713 11.46866 6.796427 -8.882821 -1.8182878 0.02906603 7.3704944 2.0445638 3.2681193 -3.052997 -1.8816912 2.1475623 9.672602 -2.3046706 -0.6249975 1.1276556 3.1780732 -7.774224 -1.6704423 4.8893485 -2.807131 -3.621115 0.3301974 3.423626 4.6536093 4.2784104 7.6484885 0.87146306 -0.12084757 0.012946039 1.9585847 5.0071597 2.3522527 2.0293083 5.721477 1.4560008 -6.210407 4.221055 8.857909 2.6451182 2.1249487 2.3661056 -3.006384 2.218259 4.6642485 2.4510908 -0.6382364 -0.036477298 -5.5662065 -0.31406635 4.344395 -0.792235 -4.11638 -0.8798084 -5.280344 2.7167835 -5.614499 -3.3712618 2.6840396 -6.9120975 -5.8585677 -6.1581683 0.9518427 -0.688909 2.6657383 4.4936943 1.2484505 4.3260117 -3.2452848 1.0056602 2.470047 7.903073 0.3263421 -2.7833738 -7.2129517 -4.6106453 -4.1192307 -3.6752267 0.83847296 0.2805475 -1.5089384 0.0912101 -0.021029305 -3.9255774 -6.865454 5.5092936 4.8263693 -2.8372376 4.0047803 2.1558113 4.3364434 6.6082196 -6.9494214 -3.1807208 -0.22362983 -3.9168534 -1.3218939 -5.240399 -1.7062212 -4.291535 -1.2360967 1.1499205 -3.9112635 5.2338905 2.1405234 -0.37299842 -2.6394813 -1.5113889 1.7464297 6.145932 -2.2522032 1.015641 -2.7552981 0.6887815 -3.796093 -8.613996 -2.8661072 -0.31188375 5.071208 5.009593 -6.9464445 -5.7206764 -2.5854135 7.2118874 2.7806687 0.52846277 -1.9952214 12.539476 -1.5202305 -2.400787 -12.948761 3.8734195 -4.9286556 -0.89681953 8.314012	Mevastatin is a carboxylic ester that is pravastatin that is lacking the allylic hydroxy group. A hydroxymethylglutaryl-CoA reductase inhibitor (statin) isolated from Penicillium citrinum and from Penicillium brevicompactum, its clinical use as a lipid-regulating drug ceased following reports of toxicity in animals. It has a role as a fungal metabolite, an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor, an antifungal agent, a Penicillium metabolite and an apoptosis inducer. It is a carboxylic ester, a statin (naturally occurring), a member of hexahydronaphthalenes, a member of 2-pyranones and a polyketide.
91852439	-4.6928186 8.24292 4.951091 -1.0270104 0.95037305 -25.710295 3.290841 -0.71751034 15.267638 6.1886377 -0.118370146 -6.435406 -11.174368 5.873306 5.945014 -3.2183235 6.5901814 -12.043472 -29.710714 14.079393 -7.2415104 -20.96893 -14.861174 -7.108636 -10.831356 2.7233598 4.6476097 7.8402786 1.9573524 -9.117698 3.1457472 -2.8386154 4.40521 11.748327 20.64858 1.6938369 -6.532922 13.184979 4.241075 0.9726503 -13.477572 6.2463927 -1.747571 1.6900243 -4.766746 -0.06054926 -0.7490671 9.131569 -1.8631827 27.145714 9.897187 -3.8151555 13.258517 2.8874362 20.387844 -0.16561712 -4.491347 13.217555 -4.131247 -3.3351834 6.8326225 -9.306682 2.706241 6.683885 -9.010473 1.0913 6.824828 4.848993 -0.9880476 -9.386859 1.920824 6.175839 -14.9815 5.0256047 -0.41976804 -8.214337 -22.514332 13.552943 -0.7560991 2.9460714 -13.526595 -10.23677 -7.753907 4.2065315 7.636138 -3.8649096 11.689438 3.5787802 11.065069 -4.002131 -2.2269523 0.2593909 0.1843182 6.6540594 -2.8681893 -5.1456795 12.459586 3.3455875 -0.46842194 -4.809343 12.631866 -0.8463036 -18.252756 -1.2476873 11.14783 4.295893 -2.6658487 1.6314206 2.5604692 7.715906 -10.279648 7.179822 3.602712 -2.3845255 18.530785 -12.549933 -5.0006514 7.7994413 13.0308 10.665716 11.458988 3.8714585 -14.208605 -5.1946664 9.307697 -24.484615 21.702557 11.28536 -15.6307 11.655938 0.51686853 7.325466 -17.454874 21.980648 27.16474 4.917986 6.0296226 -4.3062267 22.564718 17.800821 -9.411281 -0.45951325 4.353119 6.623247 28.845882 -11.615763 -9.922158 21.586452 -16.411932 2.2286973 10.782259 5.0077395 -13.379449 6.167173 0.8652122 6.4893003 23.662014 12.967476 26.37296 -6.119861 -24.79747 0.9802733 -12.26442 -1.7594887 7.8910594 -3.9789767 35.308453 10.86495 -15.087483 0.45407254 10.521082 14.630909 11.433042 -2.3744493 -3.9808812 0.21367176 19.143015 18.132933 -4.740933 -3.099499 -12.919258 2.5513096 -13.140028 0.9857014 1.8355093 -4.098965 2.9629598 -10.119673 4.3056984 -1.018239 9.966414 6.763448 3.9217236 7.773482 1.2320725 9.510914 2.824141 2.0464635 3.16949 2.908132 -0.45884222 -2.8872833 6.764842 17.16935 5.841367 -1.5654274 -1.6013873 0.55755115 -0.42157975 9.703331 2.9427316 -3.2681942 -8.905582 -4.437826 -6.1923113 11.613123 -4.0601277 -0.17612556 7.0028186 -7.1665664 -2.2045345 0.6950311 -2.7343926 12.698338 -5.7206407 -11.545229 -12.418643 4.771574 4.5945253 7.00527 -0.3837511 2.8886888 2.0749009 1.4594297 -2.772464 2.2800796 13.058891 -1.0934677 -17.87974 -8.193335 -3.5310333 -1.1660087 -0.86043686 -3.998816 10.6991205 2.5830023 2.302428 -9.108336 -3.9483774 -2.3382018 4.944559 4.8487206 -7.564681 7.5925956 7.461262 10.715636 0.7003164 -18.523008 -8.096585 4.2592764 -8.211239 -8.632861 2.7337298 -1.9070034 2.4380007 -4.925978 9.217413 7.846863 13.508066 -3.4537363 1.0806532 0.9825478 2.6527643 2.0713778 19.03929 18.12377 -2.5957992 -8.606209 10.026898 9.040581 -0.59857285 -2.69969 3.8636975 0.47560883 12.802336 -11.8573475 -6.8833356 -4.441912 15.486066 4.4717255 8.478093 -8.904356 23.012444 -2.501587 5.5327635 -20.646904 -3.609942 -4.278105 11.232223 5.818021	Beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-beta-D-GalpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding beta-D-galactopyranosyl and 2-acetamido-2-deoxy-beta-D-glucopyransoyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GalpNAc and a beta-D-GlcpNAc-(1->6)-beta-D-GalpNAc.
24820764	1.6277637 0.67512774 -0.08245556 -3.8213162 -1.7901477 -3.5295963 -4.884873 3.1163006 -2.5319643 3.832053 5.0271926 -4.0068088 -0.305745 9.24788 2.1784148 -0.8102713 7.1184664 1.020771 -9.310711 3.664084 -7.2112103 -3.39047 -3.0706036 -7.316736 -3.5664344 -1.3176427 -0.34021047 10.22106 -4.3908725 -3.6067116 2.2351933 -0.54143435 1.0817407 5.4755955 5.168411 2.9364576 4.214736 2.2716157 -4.10106 0.09844591 -2.470429 0.5374745 3.3520367 -3.7730927 -2.217373 -2.5158327 6.7361126 -2.5739083 1.3929418 5.79271 4.585261 -0.73772025 4.8902755 -0.68847454 0.6881513 1.8834915 -0.95470124 -1.5573506 -3.2900717 -0.19216989 0.6176168 -4.173513 1.7259471 7.793136 -0.7990243 -0.19863293 1.0992786 0.71744096 0.90677357 0.089638956 -2.32286 2.0617137 -5.120135 2.9510894 -0.16861692 -0.5653376 -3.8201053 6.065645 5.3767595 4.7929025 -3.885147 1.0594151 3.095245 3.9253652 1.3281108 -3.8054914 5.316867 -1.1271001 9.621589 -3.8270602 -1.8735375 -2.3848464 -0.15360723 1.0139915 -0.51001686 4.4739423 -1.4793338 3.6115236 -0.6493638 1.9002147 0.75716144 -2.4148862 -2.2730868 -0.5786726 2.7899969 2.1029317 -2.0073636 -0.7721831 -0.4619623 6.0944057 -4.5746965 -4.119055 -5.649347 -3.7153203 4.54513 -4.5831537 2.015252 2.4857585 3.3142452 5.824852 0.5908196 1.5712063 -2.6091495 0.57160413 3.7567496 -8.975093 7.766291 6.351414 -0.596877 4.965413 5.357201 -1.4079082 -10.227944 5.334152 5.978485 1.6197819 -0.5094751 1.696816 5.476356 3.9082782 -5.380349 -1.523679 1.028104 3.2666657 7.7404695 -7.7550144 -3.2417302 6.976055 -8.143944 2.332046 3.610746 -3.9644592 -8.928674 4.0946674 -2.0743444 -1.914805 2.1636267 3.637912 4.972403 -5.054907 -2.8965793 0.40739584 -6.7354126 -4.9969497 0.22792444 -0.95556235 10.754001 6.894102 -3.4104767 -2.3167493 2.2866127 5.483802 2.0305185 0.26608256 -0.12809578 -4.829182 4.841341 4.671557 -6.6367016 -1.3809531 4.9768467 -1.4179897 -3.458441 0.92712104 3.6850224 -1.822003 -2.9846578 2.9976935 -1.0974807 1.8113562 5.8136487 0.77779186 -0.65205926 -2.4472957 1.4621131 0.20914154 -1.8533874 -2.9886117 1.1314659 2.2963064 1.556281 -4.816493 1.4126945 3.148527 -1.4354212 2.2028356 -0.45607403 -2.1581917 2.9610121 1.6890123 2.1387103 1.5550594 -0.090491384 1.2914904 0.26626873 3.7516987 -0.28251696 2.2366583 -0.8490771 -0.66788185 2.7810867 -7.0001664 -4.2074885 -2.0790422 -7.799684 -1.432034 -0.00023137406 -1.7182945 1.2880613 0.68353134 0.5700294 4.4963794 2.4733536 -1.4633695 0.10488428 -0.05895523 1.8241651 1.8464057 -0.4072517 -2.044209 0.18179037 -2.1579528 -0.76778615 -1.7965649 1.1098592 1.1708401 2.8403778 0.27849585 -5.2257266 -0.28183156 3.812679 7.2509203 5.309008 2.1506681 -4.0306144 -0.030066848 2.6511586 -5.1247754 -0.5556655 -1.710005 -2.7954612 2.8281682 -5.723465 -1.3033888 -4.4260225 -0.40576893 0.46174768 -0.37799388 4.607625 4.2718987 1.3113256 -4.7656765 -0.88099515 3.1520908 9.370107 -5.0962086 -1.0642442 2.8167849 -2.4474049 0.055126354 -8.371473 -4.2278757 -5.49703 5.271524 3.381129 -2.4949858 -2.1063523 -2.5224776 6.8725586 2.7678335 2.992342 0.58385396 9.806961 -5.9405665 -1.0729114 -8.042222 -0.45227587 2.234521 -1.1929884 2.106557	(R)-fenpropimorph is a 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which the methyl substituents on the morpholine ring are in a cis relationship to each other and in which the remaining stereocentre has R configuration. It is an enantiomer of a (S)-fenpropimorph.
101095267	5.483046 9.27674 4.3462825 -13.497182 3.1032288 -9.301903 -6.7689185 11.100269 -9.845323 5.915601 11.285517 -14.345254 3.4386451 -8.267261 -4.7420897 -8.380619 -1.5558178 11.319949 -16.753386 -2.3026946 -9.750155 -5.2066793 2.6852195 -23.131512 -4.12195 12.149845 0.30800185 15.137385 -12.005083 -11.102341 2.0491488 -10.381941 -3.264549 10.63199 11.706809 9.742289 -9.545456 26.02977 -2.5903714 14.346408 -5.8012357 -14.81884 -1.3451172 -6.98401 -19.124033 -1.5692312 -5.3429594 7.692728 -1.5243049 12.80711 14.31474 7.447734 10.071714 10.813566 9.3648405 -13.033396 4.1085067 -4.122511 -0.32847947 -4.6923013 -4.5342627 -20.467216 1.9206138 23.717606 10.723669 2.0841227 -0.44419754 -3.3540988 9.342449 -1.6252561 -1.2008733 -2.687837 -10.259133 11.757706 -4.9058237 0.03011617 -3.7750099 11.604981 2.5660226 3.9641588 -12.771302 -3.7066784 -0.14753336 13.142907 5.001808 -0.15487869 6.980064 8.146398 23.224136 -12.413103 5.738145 12.423664 10.012314 -0.85675514 1.3832862 -1.961439 5.834732 -1.6873801 12.131449 12.969419 10.173443 7.865228 -8.981906 -1.4016135 -19.090729 9.210482 4.174463 0.09147985 4.6830773 18.204172 -7.3540826 9.420806 -15.700508 -2.675014 1.6007787 0.7341383 -3.0930037 7.4405313 11.551553 15.6012535 21.19387 5.81833 -12.3554125 -2.9525776 7.5873084 -27.72768 14.457145 20.417908 5.362808 13.132088 21.938862 -12.547687 -8.1563835 10.021161 14.256302 -2.9329376 7.6157184 7.464427 25.297518 0.9206667 -13.294382 1.6871781 -1.6103096 8.270054 21.24393 -29.246162 -9.024524 20.120178 -14.937889 3.8667445 6.3984766 1.3401036 -12.6693535 4.8505683 -10.278053 7.098965 12.764929 20.702354 29.337181 -2.5298975 -21.46238 3.5648284 -11.542856 -14.816976 13.933277 1.1269517 13.230974 18.26736 -11.377464 14.783218 10.191816 17.298698 -3.8587105 3.4106472 -5.241976 -1.6158335 26.533222 10.683267 -23.927353 -24.944483 3.5948381 2.3832026 -9.749103 3.920296 13.496193 8.746133 -4.5170946 3.2129838 9.437622 16.731462 3.9953232 25.326448 -4.0250754 -0.5566468 -1.104864 -0.02247703 3.5744417 14.590191 9.077669 3.7240288 -14.914488 -2.456161 6.236914 8.455234 2.8035522 -13.36657 2.5131783 2.145086 -0.30622375 3.92716 -9.731129 -2.6548145 10.9387245 -17.570082 0.6469202 -0.54299355 -13.713452 -4.9930477 18.477951 -5.16567 -6.557048 12.362606 -12.1326275 10.371168 -35.312553 5.3521504 -9.241355 2.1911457 -13.460944 12.592477 2.4525769 4.701187 -11.428452 -12.182287 2.6124184 3.5648983 23.975872 0.4231611 -9.146789 1.9471174 -1.1336102 -4.3713536 7.119506 -4.681162 5.7819633 4.6599503 6.1077075 -3.976616 -7.267373 13.8232765 11.562481 -2.3622732 -3.6823 0.7848641 3.391331 -5.478258 11.748337 -14.168791 -11.897929 -8.09247 4.6132903 -11.570839 -0.4197405 -9.654248 12.401345 -0.66303873 -1.1028742 -12.183977 14.242473 -6.7968607 -9.816403 -7.82506 5.046905 6.0904455 2.7234976 21.639973 -8.970195 -9.856789 14.200842 -6.968211 -10.054626 -2.2049701 -6.0673256 -4.3406296 16.670074 9.131582 4.7823873 -5.2221775 11.834725 9.670297 18.0017 5.6347256 13.602169 -0.86748606 8.3945465 -15.28258 10.587924 -1.8496528 7.982099 11.122363	1-octanoyl-2-tetradecanoyl-3-hexadecanoyl-sn-glycerol is a triacylglycerol 38:0 in which the acyl groups at positions 1, 2 and 3 are specified as octanoyl, tetradecanoyl and hexadecanoyl respectively. It has a role as a Papio hamadryas metabolite. It is a triacylglycerol 38:0 and a triacyl-sn-glycerol.
21677760	4.1161866 6.5516386 -1.5165013 -0.85674566 -3.620311 -5.0299077 -7.977792 -2.253149 0.4197455 3.9943748 7.459295 -4.768956 0.56268394 12.073696 3.7013423 1.3316525 9.688324 1.388581 -6.778915 6.010709 -2.359421 -4.228562 -5.0387135 -2.432583 -3.2251098 -0.3881118 -1.3957999 11.884088 -2.2949483 -1.8536724 3.0003583 -1.7698419 2.1146314 4.836012 5.423348 -0.03255889 1.2755089 4.5234895 -2.783042 -2.7855027 -3.7354312 1.8112475 7.003182 -4.9080825 3.582745 -6.0925636 4.777795 -5.988791 -0.77028537 2.3646457 5.575521 -4.7679744 3.8687904 1.0079136 -0.7142198 6.465134 -3.9077578 2.0097501 -3.013073 -0.088936955 1.6324246 -3.616287 -6.3286467 9.809796 0.81133574 -3.761132 0.39983502 2.0818095 0.5847752 0.8378566 -1.7810411 -0.43322384 -0.76632726 -0.4787075 4.494997 -2.7752934 -3.5933564 12.067614 7.419833 7.1578994 -0.23949942 -2.4671702 -0.21465874 4.3975935 0.5820307 -6.0517273 -0.4096795 -6.0867248 12.904012 -4.783686 2.4454 -2.5967839 -2.9874935 0.50254273 -1.4024174 5.235178 -2.0230362 2.0654936 -3.3472214 -0.93062794 0.14351973 -9.893953 -8.253872 -0.872342 5.386861 5.227897 -2.0387108 -7.9884763 -1.6004813 3.8770714 -4.3574386 0.2527665 0.94873315 -1.2935029 10.497137 -3.9325526 -0.7502409 -1.1972915 3.753874 5.471453 2.0549324 2.3229866 -3.7235785 -0.94248104 9.267054 -10.127174 7.7583256 2.6722827 -2.363603 6.5767193 1.4868301 1.6464783 -9.255962 1.6309153 9.690782 4.728511 3.0729449 1.9253438 3.2906003 7.7040215 -4.362684 -0.6954794 -0.0815222 2.595333 1.9520973 -4.2302084 -4.173333 2.2623096 -3.7194302 1.4507776 0.22217527 -2.0041718 -9.516913 2.0023599 0.036896206 0.4030276 4.079128 0.58664787 2.4032578 -4.3900533 -3.7870245 1.5741069 -4.900282 -3.1309974 -0.5931151 -1.9830251 8.681445 4.4626875 -4.0074325 -3.781681 -0.67829835 3.9418128 2.8131022 -1.4727451 -1.2511455 -0.39502272 -0.5748785 4.6983604 -3.998462 3.876651 -0.41494852 1.936429 -8.109903 -2.7249613 4.5785837 -2.5397415 -4.5686436 2.9836802 0.20412663 2.089356 3.7223241 1.2479388 2.6992254 -1.3593221 -1.6578069 0.38499027 6.6408563 -3.2153082 1.4408714 2.644331 4.898935 -3.8519177 4.2955313 5.098129 4.776933 3.8172739 1.3327061 -0.81148046 2.2863128 5.2870307 -1.3364786 1.107514 -0.85153055 -4.8455877 3.356663 0.9026786 1.2218739 -1.368699 -1.5201032 0.6925754 6.295738 -8.000997 -3.392832 -0.9906134 -2.6427324 -6.6085534 2.5641017 -2.7004964 2.8826404 -0.31241354 3.6122258 3.145445 5.4105916 -1.4762797 0.95070684 2.5295455 -1.3117428 2.0497923 -2.6181748 -4.730356 -1.9352913 -6.27206 -6.283526 1.1593874 -3.7009826 -2.9121675 1.6619034 3.4176066 -3.2796996 -2.6319063 1.4718522 4.6508694 3.54819 0.46488407 -1.3211086 1.4431405 3.5914834 -5.485061 2.1591978 -2.3323526 -5.232596 -1.1186099 -4.6199875 0.62325156 -7.7931285 -3.5003862 -0.6944499 -1.1662011 3.617984 3.1588645 2.8489313 -4.3599668 -2.524133 10.596327 8.021468 -4.2719817 1.1330339 3.9770892 -3.19384 -4.183617 -13.645249 -5.7994256 -8.04052 5.420851 3.7286274 -6.8746786 -2.5750456 -0.32287717 8.278878 1.9857911 1.0791079 -0.473301 11.941323 0.14219826 -0.6224194 -7.777882 1.6713145 -4.331061 2.111956 6.283946	Oxycodone(1+) is an organic cation that is the conjugate acid of oxycodone, obtained by protonation of the tertiary amino group of oxycodone. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxycodone.
443758	-2.875454 3.865633 -2.5307746 -2.4871762 0.71965265 -8.882333 -3.052009 1.9656104 0.33815902 1.4662352 5.8351607 -7.57867 0.8881612 10.526544 6.879174 1.3818325 5.360236 0.025752075 -12.325908 4.7433143 -2.950527 -7.9093537 0.35157368 -5.2462034 1.4461508 0.795525 0.99002874 8.190762 -1.4100578 -1.7484294 0.4244798 -2.3177664 4.783332 5.277615 1.2298506 2.5832918 0.9170837 2.262811 -0.49201488 -3.0656927 -3.3635504 2.025065 0.47493285 -6.2562637 1.6274333 -3.4137414 7.3214235 -3.3604407 1.6849113 9.128411 5.60257 -0.2794394 3.981289 2.6695945 -0.02507089 3.1953697 -8.811579 -2.4752634 -2.4753852 -1.2488067 -2.716518 -2.4697418 -2.334878 1.8649266 -0.8715727 -2.7212303 2.7930334 3.774837 -2.2260697 3.3334339 3.8499742 -0.2346732 -0.33399752 1.3240305 -1.3241572 -5.7976003 -7.7267647 10.234739 8.391882 6.0090137 1.8056042 -4.4107966 -0.048241526 -1.2853132 0.9089852 -2.0361075 0.32104972 -3.3561063 9.935863 -4.197255 -0.4471012 -5.53617 -1.0913365 0.430879 0.76770943 1.8642377 2.4421358 1.8402123 -5.7013416 -0.75689894 1.9273185 -8.02154 -9.480724 -1.3086208 7.5502725 1.4693034 -1.7281423 -3.005235 2.1897292 -1.9685676 -5.089618 -1.9304146 -1.1337497 -0.9989939 8.79766 -5.145072 1.5675304 -2.7749305 2.6760957 7.2473526 4.5732136 0.2407865 -6.61279 -3.2893836 7.9973993 -7.586252 5.2716208 5.9276323 -5.201929 3.0347013 1.9868907 1.6425331 -8.444294 -0.9043535 11.892087 7.1326947 -0.34862107 -3.3549743 5.0321226 8.207407 -3.3514316 -1.7581626 -1.1680927 4.58486 10.598223 -6.8861737 -2.2769532 0.9495816 -8.073976 1.2043533 8.967238 -2.7299235 -15.291967 3.190124 -3.627902 2.6746082 8.779801 0.55275875 -1.3839061 -7.8368483 -3.69834 0.94999677 -1.3132604 -3.2105646 7.2866883 -3.0303807 13.129485 4.236982 -3.9287434 -6.995736 -1.5209694 2.5585535 7.61492 -2.771362 1.3233132 -1.870722 3.5176911 1.7022016 -3.1142375 5.7334466 2.4203649 -2.146872 -10.780764 -4.0731997 3.0577133 -3.137149 -4.02996 1.3536747 -0.04304362 1.6538663 3.4974864 -0.4041888 1.4022976 1.916723 -7.065454 0.44978565 5.2576647 -3.1887035 -1.6995499 -1.1171938 2.4596095 -9.4605875 2.739069 4.3788323 -0.13801815 -1.1534104 -1.5773952 -2.6694636 5.135827 2.6501977 -0.018449306 5.684925 -0.3377249 -3.2604718 2.4956727 1.3664864 -0.8984673 3.972868 -0.31950974 -4.277323 2.9132667 -9.03235 -4.990109 0.17395262 -5.902476 -4.0058537 3.9986818 -2.5876417 1.0092205 -4.736691 5.8695974 8.031949 4.119991 -1.020459 -4.928928 -0.45029566 -2.3087397 1.2294418 -0.4250106 -4.8464003 -0.535739 -6.0857773 -6.111635 0.38352442 2.9982011 -2.1006577 1.202905 -0.73624927 -1.5835676 -0.062718004 2.9980145 8.336152 0.47169226 3.768308 -3.1823864 0.021307215 2.7272825 -7.1254206 -0.3884148 -3.197915 -0.9655069 -5.9782066 -4.8531003 2.6329627 -8.114642 0.14876738 0.94012547 1.1563464 0.9343066 4.697355 3.6871698 -3.318662 -0.69507146 10.071238 8.883395 -1.1373281 4.486036 5.179353 3.2400346 0.3693372 -10.017917 -6.669178 -4.235458 6.5547404 7.4168696 -7.148386 1.3337774 -1.051262 8.877371 2.7163692 -0.9669938 -0.6460667 8.240302 -0.8377378 1.9985695 -6.5551405 4.849308 -4.749881 3.0759468 4.2818184	(+)-epitaxifolin is a taxifolin that has (2S,3R)-configuration. It has a role as a metabolite. It is a conjugate acid of a (+)-epitaxifolin(1-). It is an enantiomer of a (-)-epitaxifolin.
10130697	4.834019 2.3814354 -0.803954 -1.489335 0.267977 -0.40476772 -4.1456122 2.1787152 -2.9814396 4.0183063 5.269987 -3.9784756 -1.0650476 2.9950504 -0.3648412 -1.8992316 1.4440545 0.71185935 -0.18043192 2.1808968 -3.8086178 1.0665833 -5.3265243 -3.8573096 -0.9905376 1.2898937 0.48444563 6.194402 -4.3944445 -0.37229738 -0.51612806 -0.90451604 -2.4215631 3.9420233 2.893869 -1.0422158 -1.1789019 3.4931169 -1.2693702 -1.8852968 -3.2593627 -1.4322047 4.968191 2.5353963 -3.2279198 -0.7771511 3.5193875 -4.0164804 -3.1939867 0.7257068 2.455922 0.11867427 2.0123744 1.3673589 -1.0042853 2.0131586 -1.0770823 2.8152027 -1.8498665 -1.3877741 3.560473 -2.524912 -2.3485947 4.0325084 1.0097699 1.8403727 -0.9127195 -0.5422578 1.7857183 -0.24905632 0.2637987 -1.1311972 0.4267233 -1.0027144 0.51031846 -3.1076074 -2.864686 6.8171377 4.660094 3.151209 -0.9374113 -2.1295097 -2.474069 4.0232315 0.45580888 -2.181745 -1.4328041 0.23471412 10.035067 -1.9317262 0.17071342 -0.26171023 -2.9929059 2.7173407 -3.9885712 3.2135859 2.484659 -2.502056 -0.63271743 4.053797 -0.931623 -2.042725 -5.285682 1.9421465 -1.9649646 2.8480186 -3.730358 -4.544329 0.43875414 3.835589 -6.219744 3.0213006 1.1326627 -0.6619237 2.4813917 -0.024086224 -1.3021909 -0.24971476 0.92562073 6.3544936 3.0215762 0.9841289 -2.9072716 -3.420265 3.724417 -5.479963 6.0485477 -0.29044965 2.311962 5.2058387 2.4400384 -2.3129058 -3.1729417 3.9549165 2.3245604 -0.13541204 5.880436 0.33891717 2.5845716 2.2114193 -3.2967968 1.0806206 1.9372777 1.0819987 2.7363482 -1.7062851 -3.6600277 6.582586 -0.34989202 0.9804837 -0.5386135 -2.405353 1.4790521 -2.4658096 0.35073593 -0.71249455 -0.11042775 1.0947595 3.8370347 0.12711436 -2.4823847 0.84665173 -6.826326 -1.2054206 -1.7417358 -2.2420313 3.2260137 2.0670595 -2.2369766 0.10852608 1.9349557 1.50248 2.3064291 0.87970227 -1.8810056 1.8522253 1.4992583 5.042846 -3.8434715 -1.045014 0.16956602 5.756911 -3.5846717 -0.8216947 2.2722874 2.1107748 1.0357587 0.86745405 -0.355268 3.3942797 4.8934693 6.39293 3.8736389 0.5241589 -3.6257892 -1.5669243 2.01214 1.4227545 0.45450965 1.6243858 0.25647977 -4.428381 4.8365984 6.335469 2.9199169 2.1153543 0.43198532 1.469307 0.010059334 6.688408 -3.0263114 -2.6840012 -1.3586699 -0.77484524 1.6874121 -0.40646327 -0.45470357 -6.007381 -0.81481695 0.9329348 1.4520049 -0.7145784 -3.2609084 -1.2102846 -1.8046176 -5.6759095 -0.0033969283 -0.39158842 -0.09871799 2.652654 -1.1898892 1.8571999 1.4076917 0.49590465 2.128593 3.4295008 2.09099 0.84771895 -1.8635521 -1.2792774 -1.1293256 -3.9536839 -3.0932841 -0.28439417 -3.9199052 1.6282518 6.110291 0.8697144 -2.1861417 -0.22150625 1.5179248 3.9720345 3.2174587 -1.4243222 -2.4658337 1.6330441 3.0346167 -4.4409957 -0.68115085 -3.8936327 -1.1503073 0.6383666 0.10915158 0.19204427 -1.0961472 -2.839801 -1.5318935 -0.56244946 4.192294 3.7250128 -0.18968683 -1.9770033 2.4066515 6.3597283 4.517047 -2.4773118 -2.557658 -3.295504 -0.9144093 -4.6087527 -5.697356 -3.173398 -5.4605336 -0.20044996 4.6207438 -3.4269836 2.3379006 -2.7681384 3.4182234 1.5960336 5.4352446 -0.06465337 3.7372684 1.3006502 1.626429 -5.213184 -0.38088787 -0.5005402 1.208809 3.9092755	NDSB 221 is an ammonium betaine derivative of 3-(piperidin-1-yl)propane-1-sulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles.
54714352	0.46433267 3.837717 -0.6337289 -2.59626 -0.70802116 -5.490358 -4.5887775 1.8569814 -3.1300888 2.5447817 5.59784 -3.7000556 1.7514491 2.68603 2.183224 -1.8746 1.7572606 0.12914953 -5.658099 2.764079 -2.4608352 -2.3178544 0.04929909 -4.891086 -1.5474797 -0.29730543 1.3915304 5.065792 -1.8957202 -3.6535413 -1.8780768 -1.0105968 1.364623 1.5066228 2.073031 3.5708852 2.2193117 1.7363925 0.7610904 1.8464286 -1.6234659 0.6355854 0.32948554 -2.1974843 -0.84674543 0.6974687 2.9959285 -1.9095926 -1.4283206 -0.116880886 3.8985312 0.5711234 0.31178558 1.8416742 -0.9884392 -0.597432 -2.6307182 -1.1767194 -1.3655633 -0.22775812 0.040291198 0.18700083 -0.6479937 0.46435058 -1.086057 2.2464933 0.2653797 1.0541648 0.13242598 -0.81711686 2.023972 1.4202534 -2.5089102 -0.41624838 -1.7804152 -1.7778025 -4.153441 3.6394615 3.7148466 4.3971963 0.63115 -2.8325865 0.07027588 0.8618397 -0.7670886 -1.5385877 -2.576816 -0.8641902 2.9333818 -1.0004522 -0.27335113 -2.7799911 0.97453904 0.37849084 -0.26602054 0.01557792 0.016975582 -1.3754549 -4.5606847 0.39546692 0.15502053 -2.4675815 -2.8775332 -1.7384554 0.68313 0.63211834 0.07167067 -1.6756225 1.7806312 -0.12344602 -0.49652985 -1.8149453 -3.230418 -3.2757022 3.394115 -1.5531801 0.5390535 2.5807886 1.0440049 4.0466523 2.3758004 -1.4056518 -0.8062929 -1.5025514 4.059474 -3.907093 2.4733703 3.7398562 -0.97017634 0.1521366 1.8948762 -0.67555666 -4.8202863 0.7953739 3.4512398 2.5278718 -0.63408375 -4.574881 2.6727624 3.2698405 -0.017855093 0.8222996 -0.55192405 2.2414794 5.2994943 -5.4636955 -2.245783 1.8048792 -1.8829869 0.08744339 3.565753 -2.8526611 -5.9893136 1.0291283 0.17121601 -0.19325453 1.1660941 0.17735162 1.9848561 -3.5436637 -2.066167 0.7767664 0.08200495 -1.2499883 3.9942338 -1.44458 5.126721 3.2342525 -2.083846 -1.4107486 -0.1737834 1.788773 2.574597 -0.24536495 0.551337 -0.58729035 3.9238217 0.1326375 -2.2807014 -0.5297456 3.990781 -2.2113042 -5.2522197 -1.4782083 0.9787419 -0.016957283 -4.804919 0.8775318 -1.5742486 -0.4142037 3.8439438 0.7070218 1.0418873 -0.40416306 -1.9080218 0.52388334 4.349426 -1.0835357 0.39972132 -0.15419766 -0.03467822 -3.5019574 0.5593374 1.9463867 -0.06024298 -0.16796857 1.8597227 -2.5828993 4.105202 0.5367242 -0.8108226 4.135414 2.1132753 -0.44338447 3.983108 -0.7750143 -0.87086606 -0.41913325 0.8056947 -1.4115974 0.7808862 -1.2943436 -4.551029 0.11777719 -3.018741 1.7909355 2.2146628 -0.21881977 1.0572714 -1.1108217 1.2708637 4.7004194 1.2852068 -0.7440585 -1.7681756 -2.3043418 -2.0504198 -1.0962951 -0.96359456 -1.2282742 -0.6638612 -2.6418827 -1.8507913 0.048768196 0.50835997 -0.86352754 0.46520698 0.64637154 -2.2063925 1.6389104 1.4303769 3.1229665 1.0241289 -0.15637764 -2.0261059 -1.5681553 3.323176 -1.7478591 -0.006082535 -3.817229 0.32828662 -3.0920484 -3.0314598 0.28611475 -3.6480644 0.53343785 1.4226713 0.44789603 0.55247325 0.8104826 0.79047 -0.8298265 1.9282687 5.0889764 2.6455824 -0.1098001 1.5908984 2.7965336 -0.260567 -0.8291496 -4.8550177 -1.1857338 -1.6767682 3.0400717 1.2957809 -1.0480438 2.6435137 -0.5242388 2.0489411 1.6721362 1.4770006 0.6441331 1.5941782 -1.3477451 1.1934114 -1.4773239 0.8942529 1.0587533 2.2767808 2.7979643	Cis-2-coumarate is a 2-coumarate that is the conjugate base of cis-2-coumaric acid. It is a conjugate base of a cis-2-coumaric acid.
54174580	-3.3396893 3.8188787 0.16213587 -2.958052 0.7622905 -15.716121 -3.5186307 3.10043 6.2204547 1.5780855 8.411 -11.600983 -3.7378662 15.866234 10.959198 -0.091913834 9.270195 -3.4014368 -21.963036 9.445691 -5.812718 -13.201415 -3.0061011 -7.743073 0.024290815 -0.14740944 0.044586007 10.237913 -2.6726596 -3.2334201 0.13296261 -1.059285 6.396814 6.879538 7.2238107 3.9617689 -1.8836703 5.6023293 2.9659474 -3.1492913 -4.9435287 1.7602998 -3.0250783 -8.072304 3.5431836 -0.8597301 8.459573 -1.9627217 3.9102902 16.848005 7.83265 -0.94193566 5.7051554 5.2121835 2.8860297 4.0084205 -9.471715 -0.79940367 -3.791867 -2.8433049 -2.933872 -6.317245 -1.7974752 2.672224 -2.3207815 -2.5407321 2.9533272 4.348126 -2.8421867 3.507547 5.6041493 -1.4230572 -3.372215 2.606209 -3.2649603 -8.587784 -12.6585245 16.70639 8.735698 8.458768 -1.3957427 -7.7872643 -2.2621458 0.49095786 3.5650747 -1.1101604 1.996014 -1.6373968 13.730853 -6.339997 -1.6150414 -7.887215 -1.3374426 0.030658621 2.529777 -0.8649198 4.976379 1.9530449 -5.5904427 -0.017916668 4.0981703 -9.583871 -13.3977 -1.930317 9.468554 3.3410075 -0.8690637 -2.7333925 3.8098717 -2.4083557 -8.085253 1.5173674 -0.18098497 -0.45284772 13.247681 -8.423217 -2.13897 -2.2008393 7.1757865 11.96715 9.363064 2.1310813 -10.795945 -4.9381495 10.564093 -13.16769 10.078401 8.042761 -11.601065 4.5391197 1.723006 2.7887752 -12.38248 4.4877386 20.040754 8.904123 0.16304937 -5.825257 9.9512825 13.750992 -7.4942274 -3.215591 -1.1899705 8.182417 18.87562 -9.464059 -4.37713 5.4615874 -10.858569 0.9071896 12.812893 -1.7056413 -19.547472 4.172165 -5.968262 6.7924743 13.523162 5.1542377 5.3977995 -10.100353 -8.84357 1.4558778 -3.9901426 -4.866726 13.231577 -4.475479 22.17235 7.029238 -4.1181397 -5.2665367 2.2778606 6.853256 10.246654 -4.9380236 -0.002708897 0.4205221 8.708944 4.6579895 -4.628513 4.6214457 -0.43587175 -2.3894188 -14.318626 -4.2951393 4.7603054 -4.7269998 -4.3172283 1.2691926 0.38160858 1.8403631 8.0265665 1.3539876 1.797543 4.3099413 -8.573498 2.4292312 4.7338643 -2.5455396 -2.2969193 -2.7345815 2.3900745 -9.385876 5.084655 7.495578 -0.5980506 -2.298256 -3.3490262 -2.2829442 3.8348188 4.4245133 -1.9828047 5.6164346 -3.6350782 -2.1935012 2.322288 3.3358123 -1.7353886 5.376597 -0.0025072098 -7.0800157 0.41045898 -8.810967 -5.1788354 1.4600412 -7.2291546 -6.071664 5.29564 -2.6419027 4.1868033 -5.4473534 4.9981065 9.847742 4.3082843 -1.1858946 -6.721886 -0.76348126 1.7238584 1.1092491 -5.238777 -5.85182 -0.19672316 -8.016988 -6.373026 -0.5457196 6.9294295 -0.4689953 3.8738263 -3.2541425 -2.7257931 1.4603983 2.1501837 8.096145 1.0122913 2.9330676 -1.3534819 1.6842142 2.7532995 -12.843506 -0.15378623 -5.4316845 -2.5922787 -8.916493 -4.208926 5.1777487 -8.0587435 -1.3572338 2.8508086 2.0143073 4.1660404 5.3942018 6.011586 -2.7184477 -0.88212395 13.484806 15.049793 4.479412 5.339909 2.874123 5.2955093 0.1489897 -9.30169 -8.264589 -5.124104 5.784512 10.53189 -9.9267025 1.1213697 -1.3091605 13.073123 4.5084243 1.5909798 -1.1600437 13.379798 -1.8321143 4.2287025 -9.805401 2.9360912 -4.7807517 5.7631063 4.5922523	Myricetin-3-O-arabinofuranoside is a glycosyloxyflavone that is the 3-O-arabinofuranosyl derivative of myricetin. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, a pentahydroxyflavone and an arabinoside. It derives from a myricetin.
122391225	-1.6582177 3.7684522 -1.070023 -2.0721762 -4.0738974 -5.5899134 -3.2749314 -1.9042383 -2.4064403 3.256599 5.428749 -5.975869 1.0172902 2.6738281 1.4008163 0.09129372 1.0311817 -2.268143 -11.574794 5.8003187 -3.3464894 -3.3160937 -1.6102942 -3.9232326 -5.0660934 -0.35593617 0.94559264 5.0736594 -3.2815173 -4.5862017 0.45881906 -2.0016866 -1.41597 3.74858 4.147293 3.478239 -2.920727 2.9112802 -0.47260365 1.6468244 -1.5016685 1.3116379 -4.3943505 -0.309409 -1.3395122 -2.2168727 1.4299747 -1.614857 -2.4561334 4.6808395 4.8331203 0.40741098 2.6762323 1.7910337 5.125887 0.7730506 -1.1090884 2.2350829 -1.8307416 -2.6795173 0.65707654 -5.8872013 2.962261 6.3281612 -1.2413476 0.30379674 3.8314705 -0.020325527 -0.30764025 1.3433704 1.0630604 3.8145082 -4.8842864 1.2481159 -2.8885589 -0.27783585 -6.130209 2.346914 1.4175436 5.420225 -4.4025617 -2.9459496 -0.8493184 3.4436646 1.1284412 -3.1944728 2.1685991 1.9954147 8.334126 -0.088876516 -1.134959 -1.7993069 0.06003 2.2187047 1.5670189 3.0860314 1.6337775 -0.78410757 0.045350283 1.086955 4.054691 0.448701 -4.1393456 -4.577019 2.137634 -1.4326235 -1.2600306 1.6148722 -0.10641931 3.2027524 -2.9865048 -2.0438025 -5.466673 -0.24171801 1.7897214 -0.7154163 -2.2822797 2.7466471 1.5560142 1.7595537 2.6441276 0.41030657 -2.3791568 -0.19028701 2.809041 -4.659882 5.129878 6.2809334 -1.8109438 3.2528584 3.8357983 0.42101088 -3.555353 4.582116 2.9034047 -3.3191366 -1.5758529 -0.9234638 6.85472 0.20849892 -4.4169497 0.15001142 -1.1698374 2.1164858 8.202183 -8.032954 -1.5603384 3.4623826 -3.5300982 0.83742887 1.1133772 -0.14146194 -4.5735197 2.2664375 2.1657405 2.6247137 3.3884876 4.887557 5.848212 -1.720464 -6.1063004 0.3945529 -1.9486881 -1.225333 4.275398 -0.7459259 8.945071 2.9624949 -2.26401 1.0266277 1.1750923 6.3343296 1.5100521 -0.40012088 -2.5561552 0.04103507 8.880386 6.6422405 -3.5822148 -6.998968 -0.28371662 0.048255563 -3.3621938 0.17902063 2.6945171 0.8128606 -2.341224 0.53572464 3.317291 2.452036 3.0044718 4.296192 1.5634067 -2.0367527 0.5503563 2.1756644 2.4271777 0.34514242 1.6816561 -1.431102 -0.14524224 0.232176 3.404413 2.524449 3.665629 -1.1182503 -1.3060031 0.022965133 3.3880258 1.2524143 1.9063438 0.021219738 0.997799 0.43355405 -0.4467019 4.1747108 -3.0661051 2.6019158 4.048988 -1.5797087 -0.44540563 -0.7196588 1.3502226 2.5146487 -7.4077253 1.0734099 -0.14223593 1.3309579 -2.2950664 3.2721283 2.425683 3.564916 -1.1066841 -1.3342522 1.9489207 -1.8579723 -0.3457197 -0.45922413 -4.961415 -2.4639876 1.0758401 -2.101124 3.1005373 -2.359514 3.7471585 0.8165182 -1.2061725 -3.2638543 -1.3531489 3.355341 1.0943686 2.164273 2.1305923 2.8307683 -0.09833848 -0.47941715 1.1603764 -3.4435062 -0.34606367 2.0134397 0.43455195 -3.587898 -2.2023883 -2.1692755 -0.036496595 0.3220428 1.5895269 2.6508958 3.5946822 -2.111906 -0.91796815 -2.2366025 -2.1073072 1.0054363 5.88612 1.3079691 -0.21691306 -0.69473976 1.8126299 0.29596752 -3.8663883 0.114486925 -3.8886425 3.228055 7.6692286 -1.402566 0.6344415 1.7056754 3.0723255 2.051117 3.1699038 -1.9326072 5.298589 -5.861497 0.034576293 -4.6570487 -2.8568275 2.4301062 3.855075 2.0975401	(3Z,6E)-3,6-bis(methoxyimino)hexane-1,2,4,5-tetrol is an oxime ether that is 3,6-bis(methoxyimino)hexane carrying four hydroxy substituents at positions 1, 2, 4 and 5. It is an oxime O-ether and a tetrol.
25087156	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Antimony-121 atom is the stable isotope of antimony with relative atomic mass 120.903818, 57.2 atom percent natural abundance and nuclear spin 5/2. It is an antimony(0) and an antimony atom.
97536	0.0561939 4.6973863 0.9607684 -7.930837 1.4697814 -7.9864717 -0.34825766 5.735318 -4.960042 2.8730636 4.154749 -8.260646 1.974271 -4.8173056 -1.7818928 -5.7495008 -0.74460226 -0.14756984 -8.898213 4.5574775 -7.3808026 -7.155841 -3.7394898 -11.445665 -2.1286123 6.166045 4.81448 5.211301 -5.8678746 -9.209144 -1.5042319 -4.6496444 1.4199268 8.879177 3.9325366 6.519993 -3.3589733 10.112704 1.1415591 10.825183 -3.4391348 -3.078909 0.0820211 -0.0018040538 -11.316197 0.3381351 -0.49825144 2.7281425 -3.28489 6.6478624 6.6893926 3.135802 2.991546 6.553321 6.1828747 -2.908943 4.2181115 0.40830493 0.5836493 -3.6659672 -1.5854768 -7.8376336 6.181352 9.307301 -3.3786457 3.8367414 3.1051314 1.6251922 0.094395064 1.562375 1.947827 3.6831503 -7.0838494 1.785783 -4.1853094 -0.76300156 -3.908882 0.63239175 -0.33940822 3.727667 -8.6896 -4.743709 -1.9716997 6.756663 4.8792877 -3.8115895 -1.0507004 5.1366134 6.195656 -1.5400907 -0.26622188 3.988578 1.613797 5.444275 -0.16002975 -0.25720453 1.8225 -2.7846432 -1.1507347 3.2987683 3.49045 4.64308 -4.489029 -2.875301 -3.6523871 -0.7604389 -1.6799794 0.8938193 -0.6098879 7.2206807 -5.3573484 -1.485947 -7.8159375 0.22185627 -1.0401709 -2.3068142 1.3551198 4.5849843 3.1604588 7.839602 4.5903063 1.117829 -5.676525 -1.7792575 3.5001895 -8.144525 10.022205 8.902035 -1.4167624 3.899318 10.749342 -0.31772572 -4.9570003 7.2321224 7.036842 -2.0813818 -1.555398 1.1104136 15.148163 0.97211444 -1.7987032 -0.5483494 2.0893366 7.7376757 11.475116 -12.133421 -3.7683706 8.228912 -7.0222526 1.8733613 3.1822245 -0.8460942 -5.7581325 3.084711 -2.5362103 1.2659167 7.622057 7.1588635 9.946377 -3.8785324 -12.283043 1.2139437 -4.223707 -7.169995 3.8175995 -6.41234 10.736851 6.8724732 -6.464267 2.6651297 -1.0650601 5.234508 2.1782057 1.5331151 -0.77503556 -2.3115666 14.7941475 8.1017885 -10.497451 -11.960935 5.7404323 -2.2923656 -6.236525 3.314144 7.548626 6.0727334 -3.9971635 -0.80859524 4.624251 6.37083 6.8230066 8.8447075 0.99921983 -4.3751693 -3.6940706 1.5892582 2.762363 5.0621257 3.8332734 -2.461371 -8.018077 -3.6997828 2.445853 5.875733 -1.9887938 -3.933492 4.424735 2.100802 3.9672198 3.2598367 -0.6704004 1.336426 2.7669256 -4.3485637 4.748844 2.0582807 -9.521453 -1.9725248 6.5841465 -0.049780324 -1.5547189 7.0285683 -6.0799026 5.75642 -13.876866 1.8182516 -3.7730618 3.1173694 -7.6742477 5.012259 0.5715999 3.0769753 -8.51113 -5.6239014 1.803688 2.8285568 7.524686 -0.16561168 -2.4235373 0.26068842 3.5723507 0.113538444 0.36006472 -1.4026421 2.2180734 -3.9108517 1.5497222 -3.3445528 -6.118251 3.2401135 9.684885 1.9977705 -1.9412776 2.6926482 -2.3993824 -1.0385956 9.8490095 -6.1516995 -1.0296733 -3.0780585 2.567092 -8.424475 -2.6708763 -2.1701374 3.6779327 0.9990891 5.7195168 0.8036121 9.009668 -4.590523 -4.008638 -0.41646394 6.302595 6.358268 6.681108 1.8783253 -3.423562 -1.5824817 -0.21807027 -3.2752457 -6.4311957 0.051838864 0.39332876 0.89164174 8.300503 1.0123614 1.569367 0.9401346 6.4121957 -0.09638031 13.326996 -1.2905879 6.585128 -2.4307146 0.31636173 -8.732498 3.2961817 0.527011 6.61422 4.1906424	S-hexylglutathione is an S-substituted glutathione that is glutathione in which the hydrogen of the thiol has been replaced by a hexyl group (PDB entry: 1PN9).
206530	5.4360394 6.1800494 0.3658179 -1.982755 -2.0971725 -1.2437618 -8.523604 2.06953 -7.413741 9.608923 5.748289 -3.163666 3.5234141 2.545741 -0.4470504 -3.0109048 7.948441 1.8219497 -8.333486 4.66003 -3.3337069 1.0479932 -3.5619886 -7.603059 -4.6250486 1.25029 -0.7885413 10.766496 -2.9147325 -8.028261 0.23717365 0.31775782 -2.9866602 6.155823 5.817746 0.37680382 2.302264 7.09966 0.15678896 1.2392255 -5.725667 0.14821425 5.492924 -3.0928733 -4.0021734 -1.7034191 5.1383743 -3.656752 -4.037095 1.3386451 9.204163 0.3720128 3.561301 2.2535734 -1.1405343 1.3603408 2.1605031 -0.89523125 -3.784092 -1.2285175 1.3608711 -6.7171745 -0.3545711 10.44847 2.8826995 3.3886454 -0.33261308 -2.6166663 1.8388821 2.1868668 -1.6723377 2.368215 -4.5869446 2.8483655 -2.0144906 -0.48836 -0.22783701 7.4455776 5.3745294 4.955458 -0.73031706 -0.31331825 0.99127597 7.783002 0.33076352 -4.8365407 5.611363 -0.09587528 12.886664 -2.5367405 0.8929936 -4.246855 -1.946573 2.3617737 -1.4622891 4.1844587 -0.91617304 -1.9939487 -0.39554054 3.9420767 0.93110347 -2.662285 -4.173539 0.08133236 -2.4731777 3.983399 -0.9863712 -2.2817035 -2.245967 8.341404 -4.233225 -1.3394051 -4.807157 -3.9250245 4.7972226 -0.7426691 -0.30092648 4.670859 1.8838316 5.653582 2.8880873 -1.4165268 -3.771997 -2.4575903 6.621363 -9.717975 7.822674 5.4721084 2.8265626 7.885059 8.253052 -3.4245055 -10.205307 6.5802774 7.111751 3.1768322 1.805759 -0.32894617 4.27583 2.4746208 -4.754957 2.0950594 2.03022 2.7990608 6.2628145 -8.496771 -4.7666636 7.0752745 -4.710249 3.851197 2.6801777 -5.873073 -6.590703 4.28631 -0.95587474 -0.53822106 1.0870202 3.9881306 5.9935303 -2.5608137 -4.047258 -0.1581372 -8.656347 -3.3874195 -0.7634343 -2.5706174 11.156554 7.9479785 -3.1181161 -1.3276808 -0.32436314 2.6125112 5.5844817 0.8124514 2.1281137 -4.4057326 6.4652457 3.6185048 -10.830165 -2.0168867 5.5895624 2.2733037 -4.6958117 0.5865022 4.6495023 1.692152 -4.545809 4.0773654 -2.3643034 2.4567306 7.32002 3.9712903 1.081727 -2.4375286 -0.6418185 0.74133223 3.6565819 1.0582308 2.476294 3.0637994 2.1623597 -5.6732154 2.506545 4.178196 2.2579224 0.729897 1.4094026 -0.28168374 1.7283522 5.8213964 -1.0558995 4.7886963 3.7271342 -0.6754914 6.1221814 2.986852 -4.2227025 -0.79330665 3.0124817 0.5187434 3.5462997 -5.1044407 -4.7187457 -1.9840486 -8.412697 -1.1614408 0.85323346 -0.40847683 0.37181765 1.0494349 0.5974053 5.6896205 2.3662846 -2.113262 0.4879009 5.212817 1.5151324 0.4734873 -1.2341492 -3.0389562 -0.31016028 -2.6061594 -0.8320771 0.29741535 -4.6302104 -1.6498901 4.4493127 -0.0038368846 -6.861514 2.0613966 3.9163418 4.7600427 7.1452103 0.63247734 -3.0123456 1.2923139 4.8912573 -5.399071 -1.0781765 -5.024567 -1.8556004 2.5120976 -5.78162 -3.301734 -1.1662947 -2.7990465 0.22455433 -2.5115545 5.7845945 4.3137646 0.12668064 -3.060843 2.5452852 8.005449 11.266318 -4.796566 -4.2938457 1.8532019 -0.94945157 -5.2075443 -8.980018 -7.791255 -7.606862 2.1654608 3.35851 -0.98024654 2.5922127 -6.726343 4.192787 2.980953 4.4101095 4.0528483 8.669243 -2.1989095 3.1584523 -9.074375 2.0352294 4.176911 1.883025 5.986959	Esoxybutynin is a 4-(diethylamino)but-2-yn-1-ol yhat has S configuration. In contrast to the (R)- enantiomer, esoxybutynin exhibits essentially no anticholinergic activity. It has a role as a muscarinic antagonist, a local anaesthetic and a calcium channel blocker. It is an enantiomer of a (R)-oxybutynin.
91634	9.015212 6.0685616 -1.9765519 -2.4131036 -4.9027267 4.2251806 -5.5747137 3.2389064 -5.005899 5.184716 5.9403963 -4.4887495 0.0121232495 6.039119 -1.1374543 1.4180027 7.237293 0.041013833 -2.4366364 5.767897 -7.6740174 3.3347602 -11.246456 -0.69802195 -8.003701 2.2664726 -0.3951679 12.503549 2.179533 -4.70967 3.6402674 4.47066 0.44977817 5.2303433 11.375977 -6.4527783 3.5537872 -0.5985967 2.9981143 -2.5623543 -9.852453 0.8080175 11.685856 1.2641292 -2.1605756 0.59987754 6.102466 -4.940397 -7.1274114 0.75093925 7.612455 -0.46000332 -0.7963668 -1.1547792 0.57494974 7.177071 0.9237713 3.169536 -4.3317904 0.09291904 6.408801 -6.7138047 -1.4798319 7.696175 -0.92455316 2.971112 -1.0969092 1.7928141 4.372175 -2.9424732 -5.165736 3.1216772 0.46567267 -3.196746 1.6891305 -2.080135 -0.061764486 13.178146 3.4625053 5.021484 -6.423819 -3.3463683 1.1871824 9.686541 5.0483174 -7.648256 4.382567 -7.1698885 15.277885 -8.001558 1.8370324 -7.4368305 -2.9184737 2.6343133 -4.0330763 8.279667 -4.2876253 -4.1014833 -5.267618 0.67524743 0.9727466 -8.4461775 -7.818006 -0.33516663 6.5427094 1.3660979 -5.636302 -3.6784642 -6.978224 8.391871 -2.719892 1.7109207 5.6307554 1.1911062 7.3267164 -4.8413067 1.1665574 -0.7019342 8.828646 7.4578466 -2.410615 1.4534036 -6.334643 -1.2176088 5.4951 -7.2047415 8.712953 3.2892876 2.3047824 6.6780405 4.206364 3.2166133 -14.870468 7.735196 9.901543 1.4453058 6.511324 -1.2520804 5.189651 5.625657 2.379551 2.3554168 3.880987 6.490357 1.1950531 -2.821204 -8.108126 12.930161 -1.4306695 3.8008668 -1.7989892 1.0798388 -4.31644 1.715057 -0.06629526 -2.5085208 4.05174 2.9943266 3.6470237 -4.960726 -2.9340684 -2.1095216 -11.601171 -2.6723826 -9.440348 -11.087859 12.4579 4.7923093 0.48598507 -2.3240867 -7.425581 -4.2619157 4.9230237 -2.5216553 -0.6283795 -0.7386105 -6.2067075 1.0247238 -3.1179066 2.4108188 3.0834227 1.6451541 -3.466116 2.6089625 6.021453 -0.82168984 2.0337372 -1.3111353 -4.3317246 1.7656662 9.908261 6.5186844 6.7289267 -5.918756 -2.3843942 2.5624936 0.5671209 -2.9117746 2.385827 3.9185584 9.735668 -0.22529854 5.1547084 6.5577908 4.9860673 6.8728266 1.7033219 -0.6632185 -1.3840332 10.838989 3.2147412 -1.692922 -0.2676883 3.1679075 7.645576 2.8009942 0.489016 -6.1389046 -2.653325 5.633037 10.18414 -10.133664 -2.759099 -6.4724956 -0.014825085 -3.8186707 -3.7572117 -5.132407 -1.8916788 3.597094 -7.699696 -2.897131 5.2675753 2.9351132 1.7870779 5.3882804 -1.014107 4.3503537 3.3168507 -4.1227303 -4.960081 -9.15524 -8.27853 3.012728 -8.130095 0.41542238 4.9363437 2.2641745 -7.5812917 -4.1235204 4.813113 2.5282514 10.785869 3.1692374 -1.8238364 9.460875 3.009547 -7.576813 -2.7071931 -6.2233176 -9.369153 6.304894 -4.8430386 1.9423348 -7.132294 -6.019388 -2.7447684 -5.0382247 8.928469 7.1619687 -3.005846 1.0847323 -2.0000925 3.680576 9.563462 -9.4977665 -4.652808 -5.2543564 -5.3001637 -8.24694 -4.8897533 -8.220538 -4.338137 1.7333306 1.5833523 -10.075794 -7.399278 -7.1589494 3.0317504 2.870693 1.5974808 -0.18871343 4.5208197 -0.100492485 1.2516497 -6.8159833 1.5307426 -2.4026437 -4.5653825 5.728888	Azocyclotin is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a tricyclohexylstannyl group. It is an organotin acaricide and a member of triazoles.
44230566	-1.5707551 4.0623455 -1.4696163 -5.9798756 1.5297947 -9.474101 -2.6294312 3.8919418 -4.656 1.6490037 4.368106 -8.045207 1.0678649 0.136687 -0.15969345 -3.4473283 -0.048851535 -0.54150355 -9.290437 4.15798 -6.0460863 -5.2083163 -1.5148867 -6.581251 -0.16147819 1.1356678 1.9209826 4.0733066 -3.6986723 -5.572023 -0.41487288 -3.2517626 1.9739002 4.350765 0.9222396 3.424955 -0.91677 3.1130874 1.5471684 6.0008764 -3.491038 1.3736215 -0.13235337 -2.356893 -7.205016 -1.3540035 2.0929265 1.1176137 -2.8116477 5.8027015 4.859368 2.9307373 0.20401768 3.5701847 1.4687287 -0.027057588 0.3289409 -1.7579432 -1.8514308 -1.9949493 -1.5547031 -2.365013 3.8735452 2.1597552 -4.980647 4.0296693 3.2271369 2.052024 -1.3415767 2.9723966 1.7856629 4.32611 -4.7091823 0.68827665 -3.3960683 -1.428189 -3.6119218 1.6397269 2.5675786 7.1509156 -4.157443 -4.8172207 -2.415408 3.104359 3.5336456 -2.87011 0.7050974 2.4404657 4.695145 -0.08207841 -1.2736064 -2.2024775 -2.1885998 3.3961248 -0.82872593 0.8687531 0.7072895 -1.1444664 -6.702868 0.6965751 1.9981337 -0.14501049 -4.9628944 -4.245775 2.2281222 -2.191682 -0.7522562 -1.3798515 -0.12408577 2.3984835 -4.1494985 -4.368617 -5.074987 0.37552163 3.7714672 -2.8644373 5.2393274 2.7679458 2.014867 5.116564 0.9946756 -0.9217884 -5.718285 -1.3104272 4.788484 -5.159828 6.4508767 9.067193 -0.044436544 0.37789664 8.126992 1.5959716 -5.967306 4.25888 6.0715218 0.005183354 -3.1639922 -1.959917 8.652643 0.6715119 -0.9612098 -2.0470774 1.0687559 5.0873566 10.370519 -8.14305 -1.7423725 3.9478302 -6.336442 1.1348048 5.900663 -2.3322375 -7.1200533 1.4662609 -1.7893473 1.4989018 6.762954 2.9275775 3.6912327 -4.7080374 -5.863243 -0.53098476 -1.8914254 -5.445122 3.6617494 -5.9439125 11.944845 3.3824058 -3.2051 -1.9604944 -2.4427621 3.1411352 4.88188 0.1903383 1.1405426 -3.3719134 9.736321 4.296547 -8.074646 -7.324109 6.823527 -2.6919773 -6.8075657 0.45730186 5.600447 2.4571838 -4.814188 0.5684404 2.6834886 3.6201818 9.072929 3.5458243 2.1030674 -4.0438795 -5.2119718 1.2479911 3.4189732 2.1260803 1.0242307 -2.5008774 -4.368411 -7.0516553 1.1379584 2.9603183 -0.055823 -1.4081075 3.5539982 1.448595 6.145115 4.1931963 1.073779 3.465931 1.1983387 0.045736954 3.8342268 2.4750698 -5.917957 0.8655336 2.8817668 -1.1459299 0.61894804 -1.5290251 -5.9454145 1.5817803 -9.04449 1.5333608 -0.023224581 -0.4164588 -5.2454004 2.1917136 0.9800922 6.0159345 -4.4166975 -2.9681368 0.09933676 2.8802857 2.473661 -0.38163948 0.29998216 -0.74917215 2.5889184 -0.23007914 -1.4447123 -0.24368314 0.9298586 -4.790361 0.42165002 -0.5406101 -3.9427228 2.4056454 5.230135 4.684552 -1.5847495 3.0323477 -3.9514995 1.7949439 6.107888 -4.7748494 1.7139764 -3.1354585 0.32102582 -5.9545746 -2.1548285 1.1547189 -1.108775 0.06533672 2.4832053 3.4218466 4.400533 -0.4536746 -1.853297 0.4914235 2.13392 6.3912244 7.732755 -2.8538783 0.36615244 2.1435008 -1.6420333 -1.1498747 -5.8781495 -4.117981 -1.7084854 3.9359875 5.6555524 -2.3734667 3.309199 0.9098368 4.02907 -2.403804 7.561678 -1.5582887 4.767637 -3.0725896 -0.8224892 -5.703224 2.5679321 -0.06522608 3.2998674 4.0291343	Tyr-Asn is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-asparagine. It derives from a L-tyrosine and a L-asparagine.
3014955	-0.93166745 2.7196012 -0.71205604 -2.002194 -0.23640904 -3.9871724 -3.832516 1.5091815 -1.4555595 0.3744319 2.940501 -1.8176527 -0.1264027 1.4399929 0.9110114 -0.56105775 0.5604548 0.2616104 -4.198955 2.2239296 -3.143425 -1.9221201 0.027636945 -3.4150553 0.66834414 -0.13897014 -0.85531175 2.8966007 -0.52696 -3.1395316 -1.9811754 -2.6928034 2.2708044 2.310509 -0.27405158 3.1049852 1.8511182 0.94480455 0.5868637 1.205064 -2.6331515 0.6320627 1.4939283 -2.354633 -0.8802613 -1.1065208 3.4902816 -2.916921 -1.7013782 1.135006 4.259486 0.2175023 2.7675548 2.045506 0.57002175 0.2856562 -2.011066 -2.8482387 -2.8418128 0.85653865 0.2674949 0.20069471 -0.53976595 0.6067225 -0.79335463 1.5656799 0.43809956 0.38662878 -0.78664726 1.3473301 1.194447 2.3599327 -0.7381405 -0.78191423 -2.2935524 -0.8863467 -1.55533 1.1741896 2.5406132 3.3197079 1.136002 -2.8136325 0.24532506 -0.97392035 -0.827078 -0.9917338 -0.2732467 0.65053785 2.5940056 0.57993793 -1.0557687 -2.6826928 -0.3696895 1.8360558 -0.016184747 1.1019832 -0.31818637 0.08114785 -4.269054 -0.59592736 -0.16256979 -1.9263364 -2.6612058 -1.5878208 0.55016154 0.0074535906 -0.3667146 -2.477988 0.41941118 1.0875005 -0.3658974 -3.013814 -1.9541007 -1.4190011 2.91656 -1.2495127 2.7297645 0.6243569 0.031627625 1.7855818 1.2265091 -3.0632663 -1.9332564 -1.3656268 2.7978055 -1.812924 2.3377373 2.3019612 0.7203539 0.0906723 2.5523953 0.15282121 -4.568424 1.9727924 2.9031494 2.4440975 -0.7346208 -2.1179547 1.5328331 1.7875373 -0.15678877 -0.38916242 -0.27770206 0.861377 4.1218834 -3.8325489 -0.7472775 1.4321214 -1.9562379 0.5416567 3.347945 -2.0457132 -4.2765355 -0.20901543 0.9705046 -0.08140193 2.6910512 -1.2576331 -0.52454007 -2.552097 -0.81754917 -0.572497 -1.7308518 -1.10589 1.9316899 -3.2871835 5.6382303 1.6735002 -2.700257 -0.7828429 -0.5413358 -1.2526805 3.2758756 -0.47810948 2.1351972 -2.3463676 1.7635262 -0.061462462 -1.4810662 -0.7274166 4.069647 0.7409864 -2.8190684 -0.6848721 1.3988951 -0.20767969 -4.520018 2.0019398 -1.0260419 0.51171494 5.1492643 -0.21491694 -0.38642815 -0.51475155 -3.6582024 -1.1989088 2.3353927 -0.6636952 -1.0117763 -1.7345761 -0.46231213 -4.5683312 1.1009531 2.133184 0.18478943 0.4816131 1.0936633 -0.8530544 2.9496784 1.7028334 -1.7800925 3.2617426 1.2968688 0.36574036 3.4572983 0.028409325 -2.5720408 -0.066356 -0.24312289 -0.69132423 2.393908 -3.6333373 -3.6852002 -1.0315107 -2.9971554 0.28458726 2.797887 -2.3787425 0.3079403 -1.8129787 1.3146853 4.5182767 0.97714645 -0.88640475 -0.6206682 0.070753366 -0.24359426 -0.3883455 0.17471752 0.6839348 0.69835836 -2.2981389 -1.5209169 1.2774407 -1.3129556 -2.108644 3.0897565 1.5718038 -2.7497618 0.42186525 1.8936714 3.0433319 1.6820911 -1.0081934 -2.6503186 -0.14908814 2.107902 -0.61117613 1.0068612 -3.4319644 -0.29026884 -0.2978344 -2.1306324 1.420798 -3.6310828 -0.95470464 -1.5700731 0.82959735 0.78901565 1.5598103 1.0050292 -1.0561383 1.8778385 5.1003103 4.7105856 -2.9574072 2.2270367 2.9317904 -1.5581725 -0.010802045 -3.7003474 -3.1787949 -1.8804798 2.3730872 0.955073 -0.44217175 2.374379 -0.9777949 1.0318028 -1.0155503 2.2632666 2.0389373 1.8995557 -2.2011967 1.6744956 -1.2325945 0.5454465 0.8474532 0.93840873 2.239036	3-chlorobenzoate is a chlorobenzoate that is the conjugate base of 3-chlorobenzoic acid. It derives from a benzoate. It is a conjugate base of a 3-chlorobenzoic acid.
10315720	-4.343137 2.8963275 -0.58861315 -1.7477973 -0.66637987 -6.218838 -9.371149 -2.4071038 -3.940388 2.7407568 9.629753 -7.8294563 4.646864 10.179242 4.2811465 -2.7421882 4.288819 1.6830769 -14.534265 7.83414 -0.50717914 0.8776736 0.89021814 -8.781308 -2.9764612 -1.2173991 -1.8071095 11.107562 -2.6438394 -5.17381 2.3001199 -1.7392877 3.3490267 5.1413417 3.455323 2.1138225 1.7908984 2.9601777 3.867132 -3.6307116 -0.7966509 3.045451 -1.2987959 -7.229367 -0.4926341 -8.128936 7.9300885 -6.0755363 -0.36380064 1.8279434 9.842245 -0.06511438 2.5517602 4.7992544 -2.4953928 -0.26814297 -2.7134116 -4.821039 -3.858924 -3.1728423 -5.6237683 -1.5511956 -3.584543 6.6940727 0.43639833 0.7137426 1.3056985 -2.6074696 0.8517968 4.291643 1.1723005 3.604311 -3.0314415 2.3101723 -7.038763 0.23792097 -8.480214 7.790058 6.636635 10.203621 -0.20363094 -3.6897452 -1.0053376 4.3423347 -0.6967528 -3.3062859 -1.088629 -4.4443817 11.625718 -1.0370777 -3.556603 -8.840664 0.79984033 0.60663646 4.3187637 0.38400772 3.6149504 -1.5200621 -4.6605053 1.136905 2.8081756 -3.5014434 -4.498499 -3.5422509 0.43690175 4.9615827 2.7796965 -7.516666 1.0368079 5.1622868 -2.6004374 -4.0801086 -7.0829215 -4.3071904 5.690663 -1.4184192 3.432245 3.418801 1.2833894 3.9764702 3.715467 -3.561246 -1.3280334 0.071096584 8.391263 -9.43886 7.406631 6.351345 -2.2803485 2.4805615 4.7931213 -1.5970478 -9.02828 2.7049844 7.0697255 2.933226 -3.1943526 -4.18033 3.4106908 4.745078 -3.1384258 1.3840922 2.1945767 2.2022138 11.026291 -10.565418 -4.6110744 2.4776876 -6.8772836 2.7501745 7.0690756 -5.176676 -10.070613 4.515194 -0.55503595 4.455941 2.0575125 2.0280645 1.4501802 -5.674015 -4.613603 -0.38629955 -0.46471187 -0.89460796 8.88853 -5.3695292 11.985204 8.303008 -3.1570773 -3.4160264 -0.7189609 2.4148736 6.496915 -3.0584621 4.845513 -5.168457 7.6384706 -0.4729212 -9.367797 -3.0736523 7.1518106 0.101805754 -3.4568584 -3.6481643 4.787289 -0.17187198 -9.663243 2.5832262 0.6461262 1.6582752 7.1826243 -2.131804 -0.36955357 -3.6640017 -2.9786294 -1.0980206 3.5228574 -1.2694814 4.476361 -0.9587714 3.6821868 -5.498378 3.4887471 1.5951502 2.0498729 -1.656735 -2.5485544 -1.4512038 6.445611 1.887802 -3.5107622 8.064019 2.5115602 -0.8047975 6.87912 3.5380702 -4.2004833 8.83848 3.7810173 -0.5105097 6.363349 -7.982063 -6.8581896 -2.2397363 -8.008373 3.178727 6.1386743 -2.5835989 0.2894577 0.17923096 2.5902317 13.940042 -1.3822324 -3.3724737 -2.8650427 1.4200811 -4.347023 0.6822239 -1.5104915 -1.1374195 2.5930033 -5.8395534 -0.19606715 -1.831615 -1.088886 -1.4435935 3.7373466 -2.643828 -6.634979 3.3513474 -1.9538745 5.634724 10.1754 0.3950163 -3.8232274 0.13842186 2.708764 -7.2346406 1.6087052 -6.246593 -3.92247 -4.1481957 -6.439037 0.6245954 -4.309497 -1.6222221 0.2925436 3.1245165 1.4943177 1.5627853 1.7265079 -4.572917 1.8630238 11.677766 13.022324 -5.2424417 4.8836265 10.086286 2.551968 -1.1813152 -11.179793 -9.208562 -12.956608 7.8870163 6.787153 -1.3674043 4.809802 -1.8464231 4.776676 0.6315359 3.7845933 4.3894773 8.862167 -3.812687 3.4088776 -5.09602 -0.8402443 2.0851786 3.7761874 7.72491	NK372135B is a dinitrile that is butanedinitrile substituted by 4-methoxybenzyl and 3,4-dimethoxybenzylidene groups at positions 3 and 2 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a member of methoxybenzenes and a dinitrile.
52921823	4.9324327 8.696833 1.9184766 -9.1250105 -0.47774333 -6.5917153 -7.1682487 4.2567058 -13.428411 9.181799 15.299993 -10.508679 5.7809763 -0.53555965 0.85415864 -5.431898 4.4383163 9.895143 -15.194397 1.2413574 -2.2546482 -2.1385567 1.6928103 -16.444786 -5.8253193 9.901616 1.925875 15.627973 -8.117977 -8.008667 0.4813932 -7.867426 -3.8634715 6.9876375 16.591734 10.947266 -3.2719607 17.310986 -1.3970351 9.863437 1.4138948 -15.306913 -2.4858217 -2.3192115 -13.726584 3.2072196 -1.8428776 3.43925 -3.4885917 7.281682 11.708048 8.458819 10.788568 9.596839 4.420398 -10.363538 -1.1981239 0.07279996 1.842618 -6.0874066 -0.48939952 -15.784594 -1.0869023 19.438066 6.9301815 1.4781163 0.81349295 -1.0983403 6.585775 -12.218301 4.51645 -4.3367386 -5.760617 5.0436277 -1.7644491 4.002645 -2.5862472 11.77546 5.4605374 2.774191 -7.4829183 0.039034415 3.6646063 15.479266 3.218897 -0.9185374 -0.49750373 0.89349294 16.567572 -12.437159 3.7911272 7.3766727 12.303294 -4.1311145 -1.7725748 -2.4438784 -0.5724019 0.50159895 4.910965 8.836737 6.7495613 4.052778 -8.139565 -1.3171409 -13.128807 9.792288 0.49360627 2.38477 7.5247765 12.085309 -6.8990436 5.7630506 -15.506406 -6.392548 -1.1942617 1.7795777 -8.700794 10.347425 9.872658 14.818362 20.520123 2.957441 0.7056818 0.6365637 11.580013 -26.68467 11.939827 18.869038 -4.760763 13.922052 16.10892 -12.7742195 -5.8049965 3.9299583 11.41198 -6.3433137 6.7113867 1.5911739 18.172495 3.7524915 -6.848471 1.2528853 3.9628077 6.859765 14.152499 -23.347193 -7.518166 15.934484 -12.3609 -0.48663515 0.5723859 -2.8064435 -13.368531 3.957877 -5.8440185 4.164604 2.563232 14.006466 22.080845 -3.2353556 -15.918221 7.4478536 -4.116045 -8.715304 13.993176 2.5152857 4.444032 16.06428 -5.295775 9.869228 2.3190691 10.9937 -1.4067817 4.3866754 -1.2824471 2.5716949 18.813177 4.53376 -14.316694 -11.648094 0.9943192 3.4870644 -6.5139513 0.5646207 12.047964 5.294226 -5.304076 -2.0213346 7.5307703 12.179473 2.9892826 17.214222 -0.9851317 -2.2961955 2.4386775 7.22013 6.8664837 8.353863 9.822546 3.8235278 -4.3054204 1.8382502 3.8855832 1.0346919 4.5217447 -10.444206 1.4403732 -5.2288766 2.813665 -2.9137614 -6.8232346 3.0519454 11.077467 -15.651494 5.311406 -5.8762355 -2.552977 -8.853438 10.974785 -7.0471797 -6.534172 13.998899 -9.510454 6.214257 -26.435396 7.1696525 -11.240961 -2.1878011 -8.557561 9.94162 5.239793 2.3755016 -4.168585 -7.635339 2.6768904 0.81388307 16.488611 -2.5066376 -10.713546 -5.361887 -3.7325299 -3.6683643 3.4796739 -3.027326 0.721682 7.057709 -0.43000937 -1.0330306 -6.8024187 17.506577 12.432527 0.36521137 -2.4817934 3.2586608 5.4453087 -7.618363 13.447363 -7.090154 -13.643312 -8.823146 5.511302 -7.968725 -4.6408534 -6.519 4.9345984 1.8896797 7.7864513 -9.18005 12.736128 -4.062926 -9.065216 -4.182817 0.50211996 4.188939 -3.4628386 19.508478 -3.697382 -0.15948491 12.112467 -8.191216 -10.70299 6.098049 -5.3076773 0.095328815 11.52098 10.989201 2.624867 -5.4859214 10.389004 11.468761 8.859881 2.6152852 7.727406 -0.4026919 6.6399856 -4.3324423 6.7005477 0.5311561 3.16349 4.523076	(14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid is a very long-chain omega-6 fatty acid that is dotriacontapentaenoic acid having five double bonds located at positions 14, 17, 20, 23 and 26 (the 14Z,17Z,20Z,23Z,26Z-isomer). It is a dotriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoate.
53355130	0.07517947 5.3759065 -2.2729573 -0.4110369 -1.8321594 -10.451485 -7.8863482 0.5305265 3.0833282 6.4183917 3.1441302 -5.4768896 -1.6504195 13.545852 7.9706683 1.5658177 6.561277 -1.1042272 -13.498708 7.6514177 -5.5658903 -11.318803 -4.461522 -3.6029913 -2.8333535 2.0200691 0.011481911 9.149308 -0.019677453 -4.9359236 1.5246459 -2.0468462 2.9515405 7.114752 7.388028 1.4485981 0.3751643 5.040667 -1.6821021 -2.1189601 -5.1508985 3.8684254 6.122612 -4.6427836 2.4245844 -5.571682 5.1057916 -3.3460286 0.18737559 9.342125 8.816719 -3.334889 8.96889 -0.19673878 3.218477 3.6339495 -4.0769205 0.7196763 -2.8423924 -0.87930655 3.8051505 -4.995036 -3.458686 5.9320536 -2.4291952 -3.0195205 1.6806518 5.281605 -1.4973161 -0.68032837 1.0715015 2.1911547 -4.600711 0.82842034 1.0936027 -5.527863 -5.9281654 10.358261 5.585655 6.6601477 -2.082215 -4.555844 1.7319682 2.683014 3.5363965 -5.485531 2.9412131 -4.9543157 10.609044 -4.0805945 -0.3506905 -2.6127095 -0.26545835 0.99787223 0.92279357 1.9698262 1.7367353 1.7756915 -3.839046 -3.405759 0.6921985 -7.3517013 -9.131038 -0.79590046 8.14066 2.1751175 -1.0101984 -5.238741 -0.3878941 0.6505791 -5.723409 -1.4125372 -0.42208332 -0.7812886 9.797347 -5.5316873 1.018319 0.67386156 6.0619483 5.324192 5.7878723 -0.5749662 -5.5822067 -2.4185956 8.104434 -11.503483 9.78815 4.306027 -7.6735992 6.4172654 3.948443 4.3306227 -10.323368 3.022537 14.388966 5.7521677 1.2322129 -0.6146984 4.557698 10.313278 -3.4346387 -0.7102808 -0.8706049 3.145919 10.061516 -5.506251 -3.87946 3.600416 -8.06828 2.6147423 7.3544226 -3.5359766 -13.252095 3.5026298 -2.0213351 1.3675168 10.68933 2.8922968 4.5130644 -7.0699368 -7.034348 0.8294457 -4.146159 -2.3825002 5.165831 -3.0951471 12.726632 5.7355494 -7.7808475 -4.5645647 1.9509901 5.5557942 5.6725464 -0.47449753 1.4055278 -1.3811302 1.965054 4.5306807 -2.0142221 4.3938265 -0.09360992 1.6300988 -8.850226 -4.045133 4.011003 -4.9768515 -5.5633793 1.6304704 0.25693598 1.03975 5.0693808 1.7241817 1.3178282 1.9169637 -3.3389242 0.5892235 4.808179 -1.3625914 0.43408138 2.405182 3.6063185 -7.851852 4.094038 6.9026046 0.5701846 2.1162486 -0.73953795 -3.1171255 3.7027059 4.401112 0.52395284 4.9694567 -1.3103927 -3.024384 0.6802928 2.3776913 -1.3233681 2.0250604 -0.5417275 -7.0331144 3.8863742 -8.632578 -3.1657197 1.4158909 -3.2364194 -6.727322 -0.3504644 -1.3435999 3.3720512 -2.2563932 4.091525 5.983237 5.6879454 -2.9857485 -2.0104206 0.60673046 2.7783747 0.28737238 -2.1412811 -6.6976986 -3.9763637 -5.6682467 -5.9024615 0.9730613 0.77330005 -1.266735 1.783494 -0.64250875 -4.3006454 -5.265299 3.1776462 6.3802366 0.6331533 4.5100985 1.8850604 3.224848 4.9771647 -8.023451 -0.5232801 -1.4524527 -6.378843 -2.5742817 -5.8249173 0.8901372 -7.64461 -2.1259236 2.5923984 -1.6631107 2.9144254 4.6138687 2.8111088 -1.7241368 -2.2014601 5.9966526 8.694233 -1.4777706 3.1543899 1.9863682 2.450985 -0.10760628 -8.351945 -4.800926 -2.451143 6.0397434 6.7821493 -7.36262 -2.8612204 -1.1337314 6.808588 2.935463 -1.2871952 -1.4573714 12.482033 -1.328181 0.2091802 -10.065148 3.8619087 -4.962547 0.9820188 6.6735535	7-epi-zeaenol is a macrolide that is a C-7 epimer of zeaenol. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has a role as a metabolite and a NF-kappaB inhibitor. It is an aromatic ether, a macrolide, a member of phenols and a secondary alcohol.
5282451	5.597846 24.829588 -6.7763267 -12.820709 0.8509457 -21.213442 -23.830961 9.310162 -14.273427 10.358503 17.082214 -19.757793 -1.2516366 23.405985 4.109069 -8.809285 9.611815 1.0893058 -28.149368 15.6139555 -19.248014 -10.04329 -4.0533257 -20.61946 -7.688259 -0.15759021 6.475437 23.009125 -5.64629 -10.083375 -2.5428944 -3.4432793 1.8562119 12.269756 9.755096 10.451799 10.501949 9.942213 -4.389903 1.8285334 -8.518599 3.2098796 7.282124 -5.924697 -10.840647 -4.156948 15.996115 -8.848428 -3.4090757 8.429678 19.290749 5.8707695 10.001198 9.341594 -4.9472437 -0.1453476 -1.4940269 -7.663929 -11.383933 -4.3782096 3.0701103 -6.914045 0.58940375 9.49739 -2.0536618 3.9320693 2.4299252 0.77723986 -0.20567548 1.3380029 2.2360911 7.8553786 -8.596609 -0.13312632 -7.744938 -2.018906 -9.751925 20.860939 18.140974 18.220867 -0.9078879 -11.884645 4.395165 2.6348505 -1.2787764 -11.048307 2.4503567 -2.5390344 22.765514 -7.6773496 -6.3229856 -17.802002 -0.62028146 -1.5669637 0.5864613 8.235896 -3.1340804 -2.5378237 -17.527481 3.6738164 1.6132721 -13.478113 -17.54815 -11.716721 7.2943287 5.3377943 -6.139122 -2.9814496 0.08360037 6.1981297 -12.031025 -9.162359 -11.867532 -8.343127 17.40681 -14.166449 3.7644427 7.9274383 7.8864193 18.425852 12.132191 -3.9143233 -16.596992 -2.5857165 18.464252 -17.483883 18.11222 19.624397 -7.4138002 3.190349 18.76163 0.93214446 -23.062504 1.6670096 22.133724 3.2884383 -3.1364377 -11.115832 10.923026 9.882717 -6.9942646 -1.30853 -1.4516258 17.034054 21.940348 -19.525043 -4.9736843 8.516418 -16.82673 5.115031 16.52616 -11.682741 -32.214413 7.6456995 -3.8582242 -3.2660804 11.587597 9.424924 7.067901 -17.711573 -9.003202 2.0138018 -7.221032 -11.148901 11.007681 -11.144214 26.424438 5.1124268 -3.397769 -2.761502 -7.9741793 1.3150457 17.853424 -4.349625 5.164409 -6.119892 13.815751 2.1450078 -10.414075 -4.212333 19.545664 0.46348274 -16.184454 -4.764738 14.37142 -0.30634585 -18.601118 4.200724 4.4594073 7.76311 24.526878 5.190552 -3.0667338 -8.859495 -9.818826 -0.745883 10.9147 -0.55659914 0.0023727491 -0.42834723 7.4317594 -15.871471 2.9324827 6.801364 5.8936024 6.057643 -0.16889928 -7.340727 22.197773 8.473749 -0.048832364 18.402971 7.337072 4.020982 13.573942 4.82413 -5.5461507 -2.0732226 -4.7817035 -8.836089 7.0269165 -19.212444 -14.518858 -3.4865198 -22.9397 0.028969824 9.897752 -4.8613176 1.4304321 -0.46111047 3.0406592 19.892078 9.093396 -10.556746 1.547947 -1.731394 0.98152983 1.5520983 0.79513264 -7.7180047 0.4769418 -14.331857 -7.5831256 -1.4439982 5.5160646 -3.2690623 2.877003 5.0282855 -14.076571 4.8075457 11.799544 15.345661 10.655081 4.0879903 -11.038219 -1.7984736 18.416456 -11.322718 0.16363668 -16.290565 -0.2822216 -10.042914 -14.556399 6.5028887 -16.849361 3.1492708 -1.1940515 -2.053453 8.225679 7.808737 4.9044847 -1.4672341 1.5738937 16.94033 29.375515 -4.9439282 7.975183 7.5268807 0.26008296 -7.1617126 -21.670097 -12.926197 -7.945866 17.342848 10.036095 -7.026492 4.6946445 -4.372828 13.225569 -1.8614452 5.9270434 4.12001 22.722649 -10.375515 2.5509434 -18.144554 2.9218366 4.5408916 3.8138938 13.665887	Pitavastatin calcium is the calcium salt of pitavastatin. Used for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise. It has a role as an antioxidant. It is a calcium salt and a statin (synthetic). It contains a pitavastatin(1-).